diff --git a/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw b/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw index b5c503fd7d..9097513066 100644 --- a/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw +++ b/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw @@ -1,6 +1,6 @@ echo start metagga_dat -geometry noautosym +geometry noautosym noautoz li -0.91515825 -1.07210472 -0.90562941 h -0.91591765 -0.90670004 0.88759515 h -0.29962839 1.27515914 -0.28845749 diff --git a/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.out b/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.out index e16b6ecc98..df466ea89e 100644 --- a/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.out +++ b/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.out @@ -1,12 +1,12 @@ - argument 1 = metagga_li4h4_1_m06_0.nw -All connections between all procs tested: SUCCESS + argument 1 = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw + NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== echo start metagga_dat -geometry noautosym +geometry noautosym noautoz li -0.91515825 -1.07210472 -0.90562941 h -0.91591765 -0.90670004 0.88759515 h -0.29962839 1.27515914 -0.28845749 @@ -44,7 +44,7 @@ task dft frequencies numerical - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ @@ -52,7 +52,7 @@ task dft frequencies numerical Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -77,20 +77,20 @@ task dft frequencies numerical Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16/bin/LINUX64/nwchem - date = Tue Feb 3 05:11:25 2015 + hostname = g1111 + program = /home/edo/nnnn/nwchem/bin/LINUX64/nwchem + date = Tue Sep 12 17:41:48 2017 - compiled = Mon_Feb_02_10:11:44_2015 - source = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16 + compiled = Tue_Sep_12_17:41:23_2017 + source = /home/edo/nnnn/nwchem nwchem branch = Development - nwchem revision = 26704 - ga revision = 10514 - input = metagga_li4h4_1_m06_0.nw + nwchem revision = 29420 + ga revision = N/A + input = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw prefix = metagga_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.db + data base = /scratch/metagga_dat.db status = startup - nproc = 4 + nproc = 120 time left = -1s @@ -98,10 +98,10 @@ task dft frequencies numerical Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -109,10 +109,37 @@ task dft frequencies numerical Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir + 0 permanent = /scratch + 0 scratch = /scratch + 0 ppn 15 + 0 offload_master + 1 offload_master +91: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +61: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +31: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +76: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +01: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +46: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +16: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +106: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +90: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +60: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +75: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +15: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +30: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +105: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +45: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 NWChem Input Module @@ -123,16 +150,6 @@ task dft frequencies numerical Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - ------ - auto-z - ------ - autoz: excessive number of variables 202 - 18 - - AUTOZ failed to generate good internal coordinates. - Cartesian coordinates will be used in optimizations. - Geometry "geometry" -> "" @@ -194,10 +211,6 @@ task dft frequencies numerical - library name resolved from: environment - library file name is: < - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/../src/basis/libraries/> - Summary of "ao basis" -> "" (cartesian) @@ -375,9 +388,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -401,7 +414,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -413,11 +426,11 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -436,1968 +449,3201 @@ task dft frequencies numerical HOMO = -0.316863 LUMO = -0.230633 - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999979286730 + Grid integrated density: 14.999979286122 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.5233584755 -5.32D+01 1.36D-02 2.56D-01 5.0 - 4.87D-03 2.45D-01 - Grid integrated density: 14.999983876113 + d= 0,ls=0.0,diis 1 -29.5233455577 -5.32D+01 1.34D-02 2.56D-01 1.6 + 4.85D-03 2.45D-01 + Grid integrated density: 14.999983880918 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.5809994434 -5.76D-02 1.13D-02 5.70D-02 9.6 - 2.44D-03 5.60D-02 - Grid integrated density: 14.999978700928 + d= 0,ls=0.0,diis 2 -29.5817152910 -5.84D-02 1.09D-02 5.67D-02 1.8 + 2.36D-03 5.57D-02 + Grid integrated density: 14.999978716876 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6256070041 -4.46D-02 2.56D-03 8.16D-03 14.0 - 8.54D-04 7.21D-03 - Grid integrated density: 14.999980077989 + d= 0,ls=0.0,diis 3 -29.6256994955 -4.40D-02 2.52D-03 8.06D-03 2.0 + 8.53D-04 7.13D-03 + Grid integrated density: 14.999980078501 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6340505870 -8.44D-03 3.02D-03 6.01D-05 18.7 - 7.11D-04 6.57D-05 - Grid integrated density: 14.999980198901 + d= 0,ls=0.0,diis 4 -29.6340495528 -8.35D-03 3.16D-03 5.97D-05 2.3 + 7.21D-04 6.46D-05 + Grid integrated density: 14.999980201822 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6340923959 -4.18D-05 1.52D-04 3.87D-06 23.4 - 5.24D-05 4.01D-06 - Grid integrated density: 14.999980157827 + d= 0,ls=0.0,diis 5 -29.6340922694 -4.27D-05 8.22D-05 3.86D-06 2.5 + 5.20D-05 3.96D-06 + Grid integrated density: 14.999980155593 Requested integration accuracy: 0.10E-05 Resetting Diis - d= 0,ls=0.0,diis 6 -29.6340955399 -3.14D-06 1.95D-05 3.48D-07 28.2 - 8.35D-06 3.09D-07 - Grid integrated density: 14.999980167701 + d= 0,ls=0.0,diis 6 -29.6340954576 -3.19D-06 3.46D-05 3.61D-07 2.8 + 9.07D-06 3.23D-07 + Grid integrated density: 14.999980169033 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6340957618 -2.22D-07 1.68D-05 9.72D-08 32.8 - 5.80D-06 7.59D-08 - Grid integrated density: 14.999980167082 + d= 0,ls=0.0,diis 7 -29.6340956860 -2.28D-07 1.66D-05 9.22D-08 3.0 + 5.35D-06 7.26D-08 + Grid integrated density: 14.999980165745 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -29.6340957003 6.14D-08 9.69D-06 1.51D-07 37.4 - 2.44D-06 1.23D-07 + d= 0,ls=0.0,diis 8 -29.6340956270 5.91D-08 9.34D-06 1.44D-07 3.2 + 2.35D-06 1.18D-07 - Total DFT energy = -29.634095700338 - One electron energy = -85.714093927814 - Coulomb energy = 38.301814306027 - Exchange-Corr. energy = -5.924389674470 + Total DFT energy = -29.634095626987 + One electron energy = -85.714180259211 + Coulomb energy = 38.301909509048 + Exchange-Corr. energy = -5.924398472742 Nuclear repulsion energy = 23.702573595919 - Numeric. integr. density = 14.999980167082 + Numeric. integr. density = 14.999980165745 - Total iterative time = 37.0s + Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.774721D+00 + Vector 1 Occ=1.000000D+00 E=-1.774722D+00 MO Center= 1.0D+00, 8.4D-01, -9.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.558791 5 Li s 61 0.411646 5 Li s - 118 0.178966 7 Li s + 60 0.558790 5 Li s 61 0.411646 5 Li s + 118 0.178970 7 Li s 119 0.131460 7 Li s + 86 -0.044477 5 Li dyy 65 0.043733 5 Li s + 83 -0.043437 5 Li dxx 88 -0.043547 5 Li dzz + 73 0.037571 5 Li s 66 0.034038 5 Li px - Vector 2 Occ=1.000000D+00 E=-1.774544D+00 + Vector 2 Occ=1.000000D+00 E=-1.774545D+00 MO Center= -9.7D-01, 8.3D-01, 1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.558808 7 Li s 119 0.411926 7 Li s - 60 -0.179053 5 Li s + 118 0.558807 7 Li s 119 0.411926 7 Li s + 60 -0.179056 5 Li s 61 -0.132379 5 Li s + 123 0.050427 7 Li s 144 -0.045648 7 Li dyy + 146 -0.042690 7 Li dzz 141 -0.042217 7 Li dxx + 131 0.033089 7 Li s 69 -0.032800 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.752283D+00 + Vector 3 Occ=1.000000D+00 E=-1.752282D+00 MO Center= -1.1D-01, -1.0D+00, -1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.434477 1 Li s 89 0.393685 6 Li s - 2 0.318960 1 Li s 90 0.289121 6 Li s + 1 0.434544 1 Li s 89 0.393611 6 Li s + 2 0.319009 1 Li s 90 0.289067 6 Li s + 6 0.060178 1 Li s 94 0.058549 6 Li s + 24 -0.037898 1 Li dxx 29 -0.037949 1 Li dzz + 27 -0.034901 1 Li dyy 112 -0.033811 6 Li dxx - Vector 4 Occ=1.000000D+00 E=-1.750912D+00 - MO Center= 6.8D-02, -1.0D+00, 6.4D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-1.750911D+00 + MO Center= 6.9D-02, -1.0D+00, 6.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.435492 6 Li s 1 -0.394799 1 Li s - 90 0.318469 6 Li s 2 -0.288628 1 Li s - 14 -0.232898 1 Li s 102 0.233410 6 Li s + 89 0.435559 6 Li s 1 -0.394725 1 Li s + 90 0.318518 6 Li s 2 -0.288574 1 Li s + 14 -0.232818 1 Li s 102 0.233331 6 Li s + 98 0.072646 6 Li s 10 -0.069942 1 Li s + 112 -0.040778 6 Li dxx 117 -0.040500 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.854655D-01 + Vector 5 Occ=1.000000D+00 E=-4.854688D-01 MO Center= 3.1D-02, 1.2D+00, 3.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240435 3 H s 148 0.240680 8 H s - 40 0.161199 3 H s 147 0.161138 8 H s + 41 0.240437 3 H s 148 0.240681 8 H s + 40 0.161200 3 H s 147 0.161138 8 H s + 149 0.125401 8 H s 42 0.124225 3 H s + 65 0.103968 5 Li s 123 0.104356 7 Li s + 69 0.083182 5 Li s 127 0.083446 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.159026D-01 + Vector 6 Occ=1.000000D+00 E=-3.159021D-01 MO Center= -1.5D-02, -6.4D-01, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.200409 2 H s 52 0.200289 4 H s - 6 0.194473 1 Li s 94 0.194039 6 Li s + 32 0.200400 2 H s 52 0.200281 4 H s + 6 0.194464 1 Li s 94 0.194029 6 Li s 31 0.179286 2 H s 51 0.178801 4 H s + 30 0.123232 2 H s 50 0.122881 4 H s + 65 0.114089 5 Li s 123 0.114038 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.815393D-01 + Vector 7 Occ=1.000000D+00 E=-2.815386D-01 MO Center= -1.2D-02, -7.3D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231945 2 H s 52 -0.232368 4 H s - 31 0.194342 2 H s 51 -0.194714 4 H s - 65 -0.156145 5 Li s 123 0.155483 7 Li s + 32 0.231950 2 H s 52 -0.232373 4 H s + 31 0.194341 2 H s 51 -0.194713 4 H s + 65 -0.156143 5 Li s 123 0.155481 7 Li s + 30 0.133920 2 H s 50 -0.134169 4 H s + 131 -0.121289 7 Li s 73 0.119954 5 Li s - Vector 8 Occ=1.000000D+00 E=-2.093140D-01 + Vector 8 Occ=1.000000D+00 E=-2.093152D-01 MO Center= 1.3D-02, 8.7D-01, 1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.378402 8 H s 43 0.372732 3 H s - 149 -0.355758 8 H s 42 0.352440 3 H s - 14 0.288792 1 Li s 102 -0.279162 6 Li s - 94 -0.182465 6 Li s 6 0.175042 1 Li s - 96 -0.168758 6 Li py 8 0.163893 1 Li py + 150 -0.378280 8 H s 43 0.372614 3 H s + 149 -0.355791 8 H s 42 0.352475 3 H s + 14 0.284919 1 Li s 102 -0.275302 6 Li s + 94 -0.182445 6 Li s 6 0.175026 1 Li s + 96 -0.168727 6 Li py 8 0.163868 1 Li py Vector 9 Occ=0.000000D+00 E=-1.544595D-01 MO Center= 4.2D-02, 1.3D+00, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.231178 5 Li s 127 0.228626 7 Li s - 10 0.172470 1 Li s + 69 0.230840 5 Li s 127 0.228294 7 Li s + 10 0.172818 1 Li s 95 0.137786 6 Li px + 7 -0.135305 1 Li px 97 0.135724 6 Li pz + 9 -0.133001 1 Li pz 65 0.128572 5 Li s + 123 0.126338 7 Li s 98 0.119373 6 Li s - Vector 10 Occ=0.000000D+00 E=-1.414082D-01 + Vector 10 Occ=0.000000D+00 E=-1.414079D-01 MO Center= 2.8D-02, 1.7D+00, 4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.286696 5 Li s 131 -0.285812 7 Li s - 65 0.268778 5 Li s 123 -0.268760 7 Li s - 69 0.238699 5 Li s 127 -0.238137 7 Li s - 71 0.216007 5 Li py 129 -0.214280 7 Li py - 130 -0.193057 7 Li pz 70 0.190004 5 Li px + 73 0.297246 5 Li s 131 -0.296482 7 Li s + 65 0.268841 5 Li s 123 -0.268820 7 Li s + 69 0.238072 5 Li s 127 -0.237502 7 Li s + 71 0.216185 5 Li py 129 -0.214457 7 Li py + 130 -0.193180 7 Li pz 70 0.190125 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.250528D-01 + Vector 11 Occ=0.000000D+00 E=-1.250481D-01 MO Center= -7.7D-02, -2.3D+00, -8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.657553 1 Li s 102 0.649532 6 Li s - 33 -0.635756 2 H s 53 -0.637081 4 H s - 98 0.633355 6 Li s 10 0.603945 1 Li s - 131 -0.598437 7 Li s 73 -0.591533 5 Li s - 12 -0.247298 1 Li py 100 -0.229461 6 Li py + 14 0.692786 1 Li s 102 0.683202 6 Li s + 33 -0.635082 2 H s 53 -0.636405 4 H s + 131 -0.633090 7 Li s 98 0.629577 6 Li s + 73 -0.625888 5 Li s 10 0.600200 1 Li s + 12 -0.248439 1 Li py 100 -0.230666 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.162606D-01 + Vector 12 Occ=0.000000D+00 E=-1.162574D-01 MO Center= -1.3D-01, 1.6D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.072013 1 Li s 131 -1.771110 7 Li s - 73 -1.757503 5 Li s 102 1.461870 6 Li s - 98 1.018171 6 Li s 10 0.936864 1 Li s - 127 -0.726706 7 Li s 69 -0.722146 5 Li s - 100 0.579030 6 Li py 12 0.519587 1 Li py + 14 2.066749 1 Li s 131 -1.758805 7 Li s + 73 -1.745132 5 Li s 102 1.443017 6 Li s + 98 1.019164 6 Li s 10 0.937495 1 Li s + 127 -0.728121 7 Li s 69 -0.723561 5 Li s + 100 0.579628 6 Li py 12 0.520061 1 Li py - Vector 13 Occ=0.000000D+00 E=-1.143113D-01 + Vector 13 Occ=0.000000D+00 E=-1.143073D-01 MO Center= 4.2D-02, 2.5D-01, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.251031 7 Li px 70 0.248315 5 Li px - 72 0.249059 5 Li pz 130 -0.238334 7 Li pz - 68 0.203938 5 Li pz 126 -0.203394 7 Li pz - 66 0.200800 5 Li px 124 -0.201262 7 Li px - 102 0.195057 6 Li s 13 0.172794 1 Li pz + 128 -0.251278 7 Li px 70 0.248561 5 Li px + 72 0.249292 5 Li pz 130 -0.238565 7 Li pz + 68 0.203925 5 Li pz 126 -0.203379 7 Li pz + 66 0.200799 5 Li px 124 -0.201261 7 Li px + 102 0.197140 6 Li s 13 0.173123 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.139802D-01 + Vector 14 Occ=0.000000D+00 E=-1.139764D-01 MO Center= 8.8D-02, -1.6D+00, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.121689 6 Li s 14 -3.730215 1 Li s - 150 -0.812569 8 H s 43 0.774731 3 H s - 103 -0.371853 6 Li px 149 -0.367484 8 H s - 15 -0.362966 1 Li px 17 -0.361706 1 Li pz - 105 -0.361500 6 Li pz 104 0.353150 6 Li py + 102 4.193466 6 Li s 14 -3.803371 1 Li s + 150 -0.811199 8 H s 43 0.773471 3 H s + 103 -0.379685 6 Li px 15 -0.371088 1 Li px + 17 -0.369696 1 Li pz 105 -0.369283 6 Li pz + 149 -0.367755 8 H s 104 0.362219 6 Li py - Vector 15 Occ=0.000000D+00 E=-9.725173D-02 + Vector 15 Occ=0.000000D+00 E=-9.723214D-02 MO Center= 6.1D-02, 1.8D+00, 3.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.548727 7 Li s 73 -1.530146 5 Li s - 14 1.465757 1 Li s 102 1.437326 6 Li s - 43 0.855989 3 H s 150 0.758442 8 H s - 72 -0.636790 5 Li pz 53 -0.624994 4 H s - 33 -0.619982 2 H s 128 -0.621356 7 Li px + 131 -1.597725 7 Li s 73 -1.577568 5 Li s + 14 1.510827 1 Li s 102 1.488213 6 Li s + 43 0.860234 3 H s 150 0.762508 8 H s + 72 -0.638909 5 Li pz 53 -0.628284 4 H s + 33 -0.623236 2 H s 128 -0.623446 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.236767D-02 + Vector 16 Occ=0.000000D+00 E=-9.233153D-02 MO Center= -3.4D-02, -1.2D+00, -1.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.871117 5 Li s 131 -1.849407 7 Li s - 127 1.459474 7 Li s 69 -1.443012 5 Li s - 33 0.734117 2 H s 53 -0.727410 4 H s - 72 -0.464743 5 Li pz 128 0.463717 7 Li px - 13 -0.459937 1 Li pz 101 -0.461070 6 Li pz + 73 2.036081 5 Li s 131 -2.016596 7 Li s + 127 1.464777 7 Li s 69 -1.448426 5 Li s + 33 0.740353 2 H s 53 -0.733629 4 H s + 72 -0.465444 5 Li pz 128 0.464329 7 Li px + 13 -0.461999 1 Li pz 101 -0.463125 6 Li pz - Vector 17 Occ=0.000000D+00 E=-8.558133D-02 - MO Center= 1.0D-02, 1.8D+00, 2.0D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.551383D-02 + MO Center= 1.1D-02, 1.8D+00, 2.0D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.407268 6 Li s 14 7.251243 1 Li s - 10 -3.855897 1 Li s 98 3.856139 6 Li s - 104 -0.992102 6 Li py 16 0.903502 1 Li py - 15 0.888768 1 Li px 17 0.881718 1 Li pz - 103 0.866214 6 Li px 105 0.849014 6 Li pz + 102 -7.574249 6 Li s 14 7.412032 1 Li s + 10 -3.864028 1 Li s 98 3.863940 6 Li s + 104 -0.993386 6 Li py 15 0.904426 1 Li px + 16 0.903232 1 Li py 17 0.897275 1 Li pz + 103 0.882131 6 Li px 105 0.864811 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.659552D-02 - MO Center= 3.4D-02, 1.0D+00, 4.0D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.649247D-02 + MO Center= 3.4D-02, 1.0D+00, 4.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.450294 1 Li s 98 1.437697 6 Li s - 73 -1.145907 5 Li s 131 -1.135228 7 Li s - 33 -0.567613 2 H s 53 -0.566473 4 H s - 14 0.449960 1 Li s 69 -0.342741 5 Li s - 127 -0.339434 7 Li s 11 0.314677 1 Li px + 10 1.445685 1 Li s 98 1.432595 6 Li s + 73 -1.117729 5 Li s 131 -1.108335 7 Li s + 33 -0.582793 2 H s 53 -0.581522 4 H s + 14 0.413291 1 Li s 11 0.314933 1 Li px + 13 0.309280 1 Li pz 99 -0.307381 6 Li px - Vector 19 Occ=0.000000D+00 E=-6.589135D-02 - MO Center= -1.4D-02, -4.0D-01, -1.5D-02, r^2= 3.3D+01 + Vector 19 Occ=0.000000D+00 E=-6.577384D-02 + MO Center= -1.4D-02, -4.1D-01, -1.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.942788 5 Li pz 128 0.924877 7 Li px - 130 -0.911981 7 Li pz 70 0.899073 5 Li px - 13 0.790249 1 Li pz 33 -0.788699 2 H s - 53 0.789701 4 H s 101 0.779592 6 Li pz - 11 -0.772595 1 Li px 99 -0.764704 6 Li px + 72 -0.961300 5 Li pz 128 0.943115 7 Li px + 130 -0.930444 7 Li pz 70 0.917259 5 Li px + 33 -0.811663 2 H s 53 0.812871 4 H s + 13 0.802070 1 Li pz 101 0.791623 6 Li pz + 11 -0.784313 1 Li px 99 -0.776454 6 Li px - Vector 20 Occ=0.000000D+00 E=-6.214003D-02 - MO Center= 2.3D-02, 3.5D+00, 1.3D-02, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.192268D-02 + MO Center= 3.5D-02, 3.4D+00, 2.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.750945 5 Li s 131 -6.478645 7 Li s - 127 1.309550 7 Li s 69 -1.208135 5 Li s - 74 -1.143223 5 Li px 76 1.122805 5 Li pz - 134 1.123391 7 Li pz 132 -1.084115 7 Li px - 129 -1.070789 7 Li py 71 1.037530 5 Li py + 73 7.462785 5 Li s 131 -7.218384 7 Li s + 127 1.364548 7 Li s 69 -1.267262 5 Li s + 74 -1.219525 5 Li px 76 1.207271 5 Li pz + 134 1.204612 7 Li pz 132 -1.169438 7 Li px + 129 -1.085364 7 Li py 71 1.053508 5 Li py - Vector 21 Occ=0.000000D+00 E=-6.136217D-02 - MO Center= 4.5D-02, 3.6D-01, -1.1D-02, r^2= 5.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.105021D-02 + MO Center= 1.8D-02, 2.2D-01, -4.8D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.438906 5 Li s 131 -2.359807 7 Li s - 14 2.286453 1 Li s 102 2.274769 6 Li s - 76 -1.050751 5 Li pz 134 1.051044 7 Li pz - 127 -0.907857 7 Li s 69 -0.896566 5 Li s - 98 0.601277 6 Li s 132 0.580072 7 Li px + 131 -3.997370 7 Li s 73 -3.975229 5 Li s + 14 3.849372 1 Li s 102 3.720231 6 Li s + 69 -1.575961 5 Li s 127 -1.573428 7 Li s + 134 1.201226 7 Li pz 76 -1.168228 5 Li pz + 98 1.035350 6 Li s 10 0.901523 1 Li s - Vector 22 Occ=0.000000D+00 E=-6.127942D-02 - MO Center= -1.2D-01, -1.1D+00, -7.4D-02, r^2= 4.3D+01 + Vector 22 Occ=0.000000D+00 E=-6.099836D-02 + MO Center= -1.0D-01, -8.3D-01, -5.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.267419 7 Li s 73 -9.043031 5 Li s - 14 8.724745 1 Li s 102 8.693436 6 Li s - 69 -3.428867 5 Li s 127 -3.393488 7 Li s - 98 2.232199 6 Li s 10 1.961724 1 Li s - 53 1.605854 4 H s 33 1.582677 2 H s + 131 -8.507489 7 Li s 73 -8.295948 5 Li s + 14 8.090991 1 Li s 102 7.872250 6 Li s + 69 -3.313936 5 Li s 127 -3.280792 7 Li s + 98 2.144320 6 Li s 10 1.902613 1 Li s + 53 1.574377 4 H s 33 1.549620 2 H s - Vector 23 Occ=0.000000D+00 E=-5.924308D-02 - MO Center= 3.2D-02, -6.2D-01, -3.8D-02, r^2= 4.0D+01 + Vector 23 Occ=0.000000D+00 E=-5.904457D-02 + MO Center= 3.7D-02, -6.7D-01, -4.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.430944 1 Li pz 103 2.409054 6 Li px - 105 -2.252287 6 Li pz 15 -2.196732 1 Li px - 74 -1.725124 5 Li px 76 -1.720935 5 Li pz - 13 1.548951 1 Li pz 132 1.554093 7 Li px - 99 1.521198 6 Li px 134 1.524621 7 Li pz + 17 2.346474 1 Li pz 103 2.324260 6 Li px + 105 -2.158238 6 Li pz 15 -2.107374 1 Li px + 74 -1.650115 5 Li px 76 -1.643589 5 Li pz + 13 1.580736 1 Li pz 99 1.553170 6 Li px + 132 1.474061 7 Li px 101 -1.464695 6 Li pz - Vector 24 Occ=0.000000D+00 E=-5.910438D-02 - MO Center= -3.9D-02, -9.9D-01, -3.5D-03, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.888870D-02 + MO Center= -4.5D-02, -7.6D-01, 1.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 3.109103 1 Li py 104 -3.001738 6 Li py - 12 2.028471 1 Li py 100 -1.995970 6 Li py - 105 -1.526227 6 Li pz 134 1.485627 7 Li pz - 132 1.469200 7 Li px 15 -1.432597 1 Li px - 74 1.277421 5 Li px 76 1.230156 5 Li pz + 16 2.967711 1 Li py 104 -2.863643 6 Li py + 12 2.035497 1 Li py 100 -2.007533 6 Li py + 105 -1.624520 6 Li pz 15 -1.533964 1 Li px + 132 1.451507 7 Li px 134 1.452158 7 Li pz + 103 -1.327865 6 Li px 74 1.245584 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.805752D-02 - MO Center= -2.5D-02, -1.8D+00, 1.9D-02, r^2= 4.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.769934D-02 + MO Center= -2.2D-02, -2.0D+00, 1.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.783142 1 Li s 14 3.561645 1 Li s - 150 3.037140 8 H s 98 -2.929038 6 Li s - 43 -2.804885 3 H s 102 -1.309997 6 Li s - 15 1.255737 1 Li px 17 1.170226 1 Li pz - 73 -1.160876 5 Li s 105 1.162891 6 Li pz + 10 3.911926 1 Li s 150 3.253788 8 H s + 43 -3.013013 3 H s 98 -3.014349 6 Li s + 102 1.352049 6 Li s 131 -1.176969 7 Li s + 73 -1.170958 5 Li s 11 1.003547 1 Li px + 13 0.953981 1 Li pz 101 0.949710 6 Li pz - Vector 26 Occ=0.000000D+00 E=-5.643305D-02 - MO Center= -1.8D-01, -3.8D+00, -2.0D-01, r^2= 3.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.566518D-02 + MO Center= -1.9D-01, -3.3D+00, -2.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.441773 5 Li s 102 4.409292 6 Li s - 131 -4.317701 7 Li s 14 4.205712 1 Li s - 69 -1.414634 5 Li s 127 -1.387771 7 Li s - 98 1.197934 6 Li s 75 1.187209 5 Li py - 133 1.176025 7 Li py 71 1.082747 5 Li py + 73 -7.381704 5 Li s 102 7.284920 6 Li s + 131 -7.242640 7 Li s 14 7.178154 1 Li s + 69 -1.972084 5 Li s 127 -1.941820 7 Li s + 98 1.925808 6 Li s 10 1.696581 1 Li s + 75 1.685474 5 Li py 133 1.671009 7 Li py - Vector 27 Occ=0.000000D+00 E=-5.507843D-02 - MO Center= 2.0D-01, 2.1D+00, 2.3D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.469865D-02 + MO Center= 2.2D-01, 1.7D+00, 2.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.474372 6 Li s 73 -11.245637 5 Li s - 131 -11.116233 7 Li s 14 10.362291 1 Li s - 98 5.584306 6 Li s 10 5.121963 1 Li s - 69 -4.311598 5 Li s 127 -4.301102 7 Li s - 75 2.416518 5 Li py 133 2.394835 7 Li py + 73 -9.042751 5 Li s 102 9.041387 6 Li s + 131 -8.921080 7 Li s 14 8.413486 1 Li s + 98 5.473011 6 Li s 10 5.004992 1 Li s + 69 -4.147987 5 Li s 127 -4.142985 7 Li s + 75 1.995686 5 Li py 133 1.976491 7 Li py - Vector 28 Occ=0.000000D+00 E=-4.439691D-02 - MO Center= -6.7D-02, -1.2D+00, 6.1D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.406498D-02 + MO Center= -5.0D-02, -1.0D+00, 4.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.475768 5 Li s 14 -38.126795 1 Li s - 102 -37.490723 6 Li s 131 32.000680 7 Li s - 10 -9.134537 1 Li s 98 -9.041481 6 Li s - 69 8.360500 5 Li s 104 -6.398878 6 Li py - 16 -6.163574 1 Li py 127 5.766946 7 Li s + 73 -40.702365 5 Li s 14 37.113289 1 Li s + 102 36.181370 6 Li s 131 -31.445300 7 Li s + 10 9.519830 1 Li s 98 9.440705 6 Li s + 69 -8.534357 5 Li s 104 6.202770 6 Li py + 127 -6.083772 7 Li s 16 6.011281 1 Li py - Vector 29 Occ=0.000000D+00 E=-4.428058D-02 - MO Center= 5.6D-02, -7.0D-01, -6.8D-02, r^2= 4.1D+01 + Vector 29 Occ=0.000000D+00 E=-4.393840D-02 + MO Center= 3.9D-02, -5.5D-01, -4.6D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 44.586192 7 Li s 73 -34.288901 5 Li s - 127 10.826351 7 Li s 69 -8.822406 5 Li s - 102 -5.698222 6 Li s 134 -5.039785 7 Li pz - 132 4.844097 7 Li px 133 -4.834992 7 Li py - 14 -4.748092 1 Li s 53 4.207956 4 H s + 131 42.325621 7 Li s 73 -33.118257 5 Li s + 127 11.059807 7 Li s 69 -9.139925 5 Li s + 102 -5.084489 6 Li s 134 -4.785990 7 Li pz + 132 4.597614 7 Li px 133 -4.592032 7 Li py + 14 -4.260573 1 Li s 53 4.185835 4 H s - Vector 30 Occ=0.000000D+00 E=-4.142299D-02 - MO Center= 6.0D-02, 1.8D+00, -5.6D-02, r^2= 6.2D+01 + Vector 30 Occ=0.000000D+00 E=-4.075038D-02 + MO Center= 5.0D-02, 1.8D+00, -3.0D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.041645 1 Li s 98 2.804482 6 Li s - 69 -2.199021 5 Li s 127 -2.189850 7 Li s - 71 1.130130 5 Li py 129 1.123596 7 Li py - 102 -1.103142 6 Li s 12 0.964603 1 Li py - 131 0.930516 7 Li s 100 0.924747 6 Li py + 102 3.268846 6 Li s 131 -3.142607 7 Li s + 73 -2.647947 5 Li s 10 -2.387196 1 Li s + 14 2.387745 1 Li s 98 -2.175517 6 Li s + 69 1.780635 5 Li s 127 1.733552 7 Li s + 133 1.165459 7 Li py 75 1.136926 5 Li py - Vector 31 Occ=0.000000D+00 E=-3.992388D-02 - MO Center= 2.0D-02, 6.5D-01, 1.8D-02, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.914936D-02 + MO Center= 2.1D-02, 8.5D-01, 2.1D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.982768 6 Li s 14 -22.519106 1 Li s - 150 -5.666386 8 H s 43 5.505375 3 H s - 98 2.664720 6 Li s 103 -2.339644 6 Li px - 105 -2.305581 6 Li pz 15 -2.165775 1 Li px - 17 -2.123491 1 Li pz 10 -1.762554 1 Li s + 102 -27.795756 6 Li s 14 25.696835 1 Li s + 150 5.545451 8 H s 43 -5.399026 3 H s + 103 2.614865 6 Li px 105 2.573260 6 Li pz + 15 2.475570 1 Li px 98 -2.483111 6 Li s + 17 2.429548 1 Li pz 10 1.659789 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.915435D-02 - MO Center= -8.7D-02, -1.4D+00, 2.9D-02, r^2= 7.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.811642D-02 + MO Center= -6.9D-02, -1.5D+00, 9.0D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.825010 5 Li s 131 -19.710505 7 Li s - 76 3.629119 5 Li pz 134 3.647261 7 Li pz - 74 -3.602243 5 Li px 132 -3.584694 7 Li px - 69 -2.281472 5 Li s 127 2.265151 7 Li s - 15 -0.856359 1 Li px 103 -0.830135 6 Li px + 73 20.559899 5 Li s 131 -20.472732 7 Li s + 76 3.710429 5 Li pz 134 3.724009 7 Li pz + 74 -3.675283 5 Li px 132 -3.658823 7 Li px + 69 -1.504810 5 Li s 127 1.488595 7 Li s + 15 -0.911130 1 Li px 103 -0.890953 6 Li px - Vector 33 Occ=0.000000D+00 E=-3.493788D-02 - MO Center= 5.9D-02, -1.1D-01, 6.1D-02, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.347496D-02 + MO Center= 6.9D-02, -1.3D-01, 7.1D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.563809 1 Li s 102 -77.294363 6 Li s - 15 8.813955 1 Li px 17 8.744213 1 Li pz - 103 8.611995 6 Li px 105 8.486431 6 Li pz - 104 -6.461776 6 Li py 16 5.891262 1 Li py - 98 5.751107 6 Li s 10 -5.441851 1 Li s + 14 68.570338 1 Li s 102 -68.329830 6 Li s + 15 7.897416 1 Li px 17 7.829781 1 Li pz + 103 7.725124 6 Li px 105 7.613257 6 Li pz + 98 6.872877 6 Li s 10 -6.590213 1 Li s + 104 -5.658312 6 Li py 16 5.141767 1 Li py - Vector 34 Occ=0.000000D+00 E=-3.084432D-02 - MO Center= -4.5D-02, 6.7D-01, -4.0D-02, r^2= 8.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.938370D-02 + MO Center= -4.3D-02, 1.0D+00, -3.9D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.900005 1 Li s 127 -3.859359 7 Li s - 69 -3.833441 5 Li s 131 -3.520082 7 Li s - 73 -3.455664 5 Li s 102 2.598015 6 Li s - 15 1.754500 1 Li px 17 1.742065 1 Li pz - 33 1.707495 2 H s 53 1.699528 4 H s + 127 4.064221 7 Li s 69 4.033834 5 Li s + 98 -1.668072 6 Li s 15 -1.491907 1 Li px + 17 -1.481601 1 Li pz 10 -1.454613 1 Li s + 33 -1.346416 2 H s 53 -1.339332 4 H s + 71 -1.309066 5 Li py 103 1.311375 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.601880D-02 - MO Center= 9.1D-02, 3.5D+00, 5.0D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.498641D-02 + MO Center= 9.9D-02, 3.4D+00, 6.4D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.258448 5 Li s 131 -51.003617 7 Li s - 134 7.358796 7 Li pz 74 -7.288293 5 Li px - 76 7.098292 5 Li pz 132 -7.012850 7 Li px - 75 -6.630274 5 Li py 133 6.516353 7 Li py - 15 -3.251580 1 Li px 17 3.228186 1 Li pz + 73 50.336270 5 Li s 131 -50.085896 7 Li s + 134 7.462946 7 Li pz 74 -7.388697 5 Li px + 76 7.168812 5 Li pz 132 -7.080257 7 Li px + 75 -6.227191 5 Li py 133 6.113869 7 Li py + 15 -3.020621 1 Li px 17 2.989717 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.441717D-02 - MO Center= -1.2D-02, -1.2D+00, -1.3D-02, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.304929D-02 + MO Center= -1.8D-02, -1.0D+00, -1.8D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.720085 5 Li s 131 -16.752019 7 Li s - 75 -6.382758 5 Li py 133 6.397402 7 Li py - 127 4.949395 7 Li s 69 -4.895275 5 Li s - 105 4.569549 6 Li pz 17 4.475480 1 Li pz - 103 -4.438164 6 Li px 15 -4.345149 1 Li px + 73 20.512310 5 Li s 131 -20.436022 7 Li s + 75 -6.810472 5 Li py 133 6.802824 7 Li py + 105 4.776390 6 Li pz 17 4.744023 1 Li pz + 127 4.654551 7 Li s 15 -4.611735 1 Li px + 69 -4.614151 5 Li s 103 -4.625174 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.316973D-02 - MO Center= -1.1D-01, -5.8D-01, -6.7D-02, r^2= 9.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.163475D-02 + MO Center= 6.2D-02, -7.2D-01, -1.3D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.506643 1 Li s 131 -50.077404 7 Li s - 73 -49.368968 5 Li s 102 47.210031 6 Li s - 104 8.541737 6 Li py 16 7.790476 1 Li py - 98 -7.621104 6 Li s 75 7.347256 5 Li py - 133 7.373845 7 Li py 10 -7.235954 1 Li s + 14 11.434648 1 Li s 102 -9.611654 6 Li s + 16 -7.262979 1 Li py 104 7.223116 6 Li py + 103 6.023599 6 Li px 17 5.861140 1 Li pz + 76 -4.260691 5 Li pz 74 -4.059453 5 Li px + 105 3.960992 6 Li pz 15 3.922373 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.288111D-02 - MO Center= 2.4D-02, -1.8D-01, -7.0D-02, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.158546D-02 + MO Center= -1.2D-01, -1.4D-01, 6.8D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.662037 1 Li pz 103 6.637588 6 Li px - 15 -5.691770 1 Li px 105 -5.665126 6 Li pz - 74 -4.839961 5 Li px 76 -4.736392 5 Li pz - 132 4.401748 7 Li px 134 4.153781 7 Li pz - 102 -2.127779 6 Li s 13 -1.596112 1 Li pz + 105 6.956841 6 Li pz 15 6.771944 1 Li px + 17 -5.393081 1 Li pz 103 -5.287512 6 Li px + 132 -5.199688 7 Li px 134 -4.984796 7 Li pz + 76 3.939308 5 Li pz 74 3.880482 5 Li px + 101 -1.723153 6 Li pz 11 -1.697614 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.280508D-02 - MO Center= -1.7D-02, -6.7D-01, 7.0D-02, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.138137D-02 + MO Center= -7.9D-02, -1.0D+00, -4.2D-02, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.802775 6 Li s 14 -11.076883 1 Li s - 16 7.612779 1 Li py 104 -6.469599 6 Li py - 105 -6.120344 6 Li pz 15 -5.512656 1 Li px - 103 -5.153767 6 Li px 17 -4.400552 1 Li pz - 134 3.966021 7 Li pz 98 -3.664305 6 Li s + 14 53.704036 1 Li s 131 -51.377326 7 Li s + 73 -50.626916 5 Li s 102 48.543684 6 Li s + 16 8.567396 1 Li py 104 8.292091 6 Li py + 133 7.503228 7 Li py 75 7.463931 5 Li py + 98 -7.417598 6 Li s 10 -6.385972 1 Li s - Vector 40 Occ=0.000000D+00 E=-1.864210D-02 - MO Center= 7.0D-03, -5.2D-01, 9.5D-03, r^2= 6.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.774236D-02 + MO Center= 1.8D-02, -7.1D-01, 1.9D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -131.781710 6 Li s 14 129.964049 1 Li s - 10 22.085353 1 Li s 98 -21.904131 6 Li s - 15 15.525802 1 Li px 103 15.363741 6 Li px - 17 15.284362 1 Li pz 105 15.123580 6 Li pz - 104 -8.875065 6 Li py 16 7.502743 1 Li py + 102 -136.064423 6 Li s 14 133.597902 1 Li s + 10 22.061352 1 Li s 98 -21.819221 6 Li s + 15 15.978591 1 Li px 103 15.862176 6 Li px + 17 15.726802 1 Li pz 105 15.612954 6 Li pz + 104 -9.238497 6 Li py 16 7.728860 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.377438D-02 - MO Center= -3.8D-02, -2.0D+00, -3.9D-02, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.287066D-02 + MO Center= -4.0D-02, -2.0D+00, -4.2D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.041085 6 Li s 131 -18.985994 7 Li s - 73 -18.744807 5 Li s 14 17.612465 1 Li s - 69 -7.814684 5 Li s 127 -7.834407 7 Li s - 98 5.453748 6 Li s 10 4.732977 1 Li s - 133 3.424542 7 Li py 75 3.392295 5 Li py + 102 19.541130 6 Li s 131 -17.612478 7 Li s + 73 -17.372512 5 Li s 14 16.359714 1 Li s + 69 -7.823169 5 Li s 127 -7.843505 7 Li s + 98 5.527549 6 Li s 10 4.842295 1 Li s + 133 3.245734 7 Li py 75 3.211231 5 Li py - Vector 42 Occ=0.000000D+00 E=-1.009116D-02 - MO Center= -4.2D-03, -5.7D-02, -4.5D-03, r^2= 5.5D+01 + Vector 42 Occ=0.000000D+00 E=-9.536034D-03 + MO Center= -6.7D-03, -1.2D-01, -7.8D-03, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.998823 1 Li px 105 0.979081 6 Li pz - 103 -0.957052 6 Li px 17 -0.948631 1 Li pz - 128 -0.897088 7 Li px 70 0.872316 5 Li px - 72 0.876256 5 Li pz 130 -0.836993 7 Li pz - 13 0.765988 1 Li pz 99 0.750400 6 Li px + 15 1.084352 1 Li px 105 1.059646 6 Li pz + 17 -1.035480 1 Li pz 103 -1.039059 6 Li px + 128 -0.884056 7 Li px 70 0.860232 5 Li px + 72 0.862292 5 Li pz 130 -0.823909 7 Li pz + 13 0.778843 1 Li pz 99 0.762931 6 Li px - Vector 43 Occ=0.000000D+00 E= 3.240704D-03 - MO Center= 2.6D-02, -1.2D-01, 2.8D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.504514D-03 + MO Center= 2.5D-02, -1.5D-01, 2.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.352275 1 Li s 102 -52.476721 6 Li s - 10 21.350409 1 Li s 98 -21.180742 6 Li s - 150 -5.796809 8 H s 11 5.719494 1 Li px - 13 5.674142 1 Li pz 43 5.640541 3 H s - 99 5.628930 6 Li px 101 5.566136 6 Li pz + 14 50.986892 1 Li s 102 -51.022428 6 Li s + 10 21.232832 1 Li s 98 -21.081005 6 Li s + 150 -5.794096 8 H s 11 5.685218 1 Li px + 13 5.640156 1 Li pz 43 5.634271 3 H s + 99 5.596760 6 Li px 101 5.534516 6 Li pz - Vector 44 Occ=0.000000D+00 E= 8.518535D-03 - MO Center= 1.6D-02, 7.0D-01, -2.3D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 8.894452D-03 + MO Center= 9.1D-03, 6.6D-01, -1.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.522542 1 Li s 73 -30.450255 5 Li s - 131 -29.598192 7 Li s 102 28.406065 6 Li s - 75 4.825828 5 Li py 133 4.724433 7 Li py - 16 4.004325 1 Li py 69 3.971142 5 Li s - 104 3.976843 6 Li py 127 3.983999 7 Li s + 73 -30.834027 5 Li s 14 30.557869 1 Li s + 131 -29.477911 7 Li s 102 28.662653 6 Li s + 75 4.850391 5 Li py 133 4.727429 7 Li py + 16 4.017307 1 Li py 104 4.004972 6 Li py + 69 3.782490 5 Li s 127 3.719875 7 Li s - Vector 45 Occ=0.000000D+00 E= 9.069727D-03 - MO Center= 2.7D-02, 9.3D-01, -8.1D-03, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 9.314275D-03 + MO Center= 3.3D-02, 9.1D-01, -1.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.775414 7 Li s 73 32.446805 5 Li s - 134 5.267082 7 Li pz 74 -5.192631 5 Li px - 76 5.172602 5 Li pz 132 -5.152922 7 Li px - 33 -5.080163 2 H s 53 5.054132 4 H s - 127 5.023938 7 Li s 69 -4.989468 5 Li s + 131 -33.634269 7 Li s 73 32.822372 5 Li s + 134 5.374999 7 Li pz 74 -5.253631 5 Li px + 76 5.233102 5 Li pz 132 -5.255894 7 Li px + 33 -5.150978 2 H s 53 5.150141 4 H s + 127 4.928125 7 Li s 69 -4.839751 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.536817D-02 - MO Center= 8.0D-02, 2.5D-01, -6.5D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.559193D-02 + MO Center= 7.1D-02, 2.4D-01, -5.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.488090 7 Li s 73 35.829633 5 Li s - 127 -6.255501 7 Li s 53 5.858512 4 H s - 69 5.529736 5 Li s 33 -5.180375 2 H s - 133 5.188269 7 Li py 75 -4.922972 5 Li py - 134 4.063601 7 Li pz 132 -3.856079 7 Li px + 131 -37.871887 7 Li s 73 35.502500 5 Li s + 127 -6.297324 7 Li s 53 5.782614 4 H s + 69 5.673460 5 Li s 33 -5.192340 2 H s + 133 5.190692 7 Li py 75 -4.955488 5 Li py + 134 3.947104 7 Li pz 132 -3.742203 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.567624D-02 - MO Center= -9.7D-02, 1.6D-01, 9.6D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.594914D-02 + MO Center= -8.7D-02, 1.7D-01, 8.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -22.375291 5 Li s 102 21.855467 6 Li s - 14 21.540862 1 Li s 131 -19.379493 7 Li s - 69 -9.310742 5 Li s 127 -8.728782 7 Li s - 33 7.399501 2 H s 53 6.935629 4 H s - 104 4.066451 6 Li py 16 3.902984 1 Li py + 73 -21.812906 5 Li s 102 21.530712 6 Li s + 14 21.236395 1 Li s 131 -19.307506 7 Li s + 69 -9.342794 5 Li s 127 -8.827555 7 Li s + 33 7.350678 2 H s 53 6.956782 4 H s + 104 4.031491 6 Li py 16 3.870534 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.643347D-02 - MO Center= 3.7D-02, 1.3D+00, 5.5D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.674797D-02 + MO Center= 3.9D-02, 1.3D+00, 5.6D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 16.709735 7 Li s 69 16.618736 5 Li s - 43 -9.711517 3 H s 150 -9.111762 8 H s - 10 -4.406615 1 Li s 33 -4.015296 2 H s - 98 -4.010773 6 Li s 53 -3.987316 4 H s - 130 -3.572136 7 Li pz 70 -3.489045 5 Li px + 127 16.824046 7 Li s 69 16.733632 5 Li s + 43 -9.726124 3 H s 150 -9.124009 8 H s + 10 -4.465602 1 Li s 33 -4.076516 2 H s + 53 -4.048744 4 H s 98 -4.049924 6 Li s + 130 -3.590095 7 Li pz 70 -3.506748 5 Li px - Vector 49 Occ=0.000000D+00 E= 3.237455D-02 - MO Center= -1.6D-02, -6.1D-01, -3.5D-03, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 3.258824D-02 + MO Center= -1.6D-02, -6.1D-01, -3.4D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.872434 7 Li s 73 26.430988 5 Li s - 127 7.437189 7 Li s 69 -7.192108 5 Li s - 33 5.881467 2 H s 53 -5.896654 4 H s - 102 3.635625 6 Li s 14 -3.199187 1 Li s - 133 3.169169 7 Li py 75 -3.120442 5 Li py + 131 -27.641014 7 Li s 73 27.184906 5 Li s + 127 7.429426 7 Li s 69 -7.185341 5 Li s + 33 5.835917 2 H s 53 -5.851659 4 H s + 133 3.269938 7 Li py 75 -3.222032 5 Li py + 74 -3.037283 5 Li px 132 -2.991534 7 Li px - Vector 50 Occ=0.000000D+00 E= 3.251582D-02 - MO Center= -1.4D-02, -2.9D-01, -2.0D-02, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 3.278926D-02 + MO Center= -1.6D-02, -2.7D-01, -2.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 70.004445 1 Li s 102 -69.840317 6 Li s - 10 -22.408794 1 Li s 98 22.456579 6 Li s - 17 7.595425 1 Li pz 15 7.424405 1 Li px - 105 7.374072 6 Li pz 103 7.240690 6 Li px - 104 -5.400435 6 Li py 16 4.923179 1 Li py + 14 71.462334 1 Li s 102 -71.298062 6 Li s + 10 -22.261938 1 Li s 98 22.302232 6 Li s + 17 7.727239 1 Li pz 15 7.615472 1 Li px + 105 7.499687 6 Li pz 103 7.426769 6 Li px + 104 -5.516020 6 Li py 16 5.029656 1 Li py - Vector 51 Occ=0.000000D+00 E= 4.234979D-02 - MO Center= 6.6D-03, -2.9D-01, -7.6D-03, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 4.251926D-02 + MO Center= 7.1D-03, -2.9D-01, -7.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.031553 6 Li s 14 30.775781 1 Li s - 73 -30.694824 5 Li s 131 -30.551430 7 Li s - 69 20.987793 5 Li s 127 21.016889 7 Li s - 10 -17.089637 1 Li s 98 -16.951331 6 Li s - 43 -9.093181 3 H s 150 -8.426585 8 H s + 102 31.571734 6 Li s 14 31.225706 1 Li s + 73 -31.185431 5 Li s 131 -31.041695 7 Li s + 69 20.936768 5 Li s 127 20.966155 7 Li s + 10 -17.098380 1 Li s 98 -16.972869 6 Li s + 43 -9.094442 3 H s 150 -8.423511 8 H s - Vector 52 Occ=0.000000D+00 E= 4.790086D-02 - MO Center= 6.6D-01, -3.8D-02, -6.9D-01, r^2= 2.1D+01 + Vector 52 Occ=0.000000D+00 E= 4.807831D-02 + MO Center= 6.0D-01, -2.6D-02, -6.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.912823 6 Li s 14 18.022957 1 Li s - 43 5.871347 3 H s 150 -5.860260 8 H s - 17 4.029537 1 Li pz 103 4.048979 6 Li px - 98 2.488127 6 Li s 10 -2.216978 1 Li s - 13 -2.170472 1 Li pz 99 -2.026480 6 Li px + 102 -22.440135 6 Li s 14 21.519056 1 Li s + 43 6.726561 3 H s 150 -6.730074 8 H s + 103 4.152485 6 Li px 17 4.130936 1 Li pz + 98 2.903034 6 Li s 10 -2.642413 1 Li s + 42 -2.023427 3 H s 149 2.013554 8 H s - Vector 53 Occ=0.000000D+00 E= 4.802432D-02 - MO Center= -6.9D-01, -6.0D-02, 6.7D-01, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 4.821412D-02 + MO Center= -6.2D-01, -7.9D-02, 6.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.566431 1 Li s 102 -16.544859 6 Li s - 150 -5.405953 8 H s 43 5.377977 3 H s - 15 3.966401 1 Li px 105 3.917829 6 Li pz - 11 -2.205271 1 Li px 101 -2.113278 6 Li pz - 10 -2.085222 1 Li s 98 2.074877 6 Li s + 14 13.639774 1 Li s 102 -13.463634 6 Li s + 150 -4.279748 8 H s 43 4.246111 3 H s + 15 3.906767 1 Li px 105 3.871788 6 Li pz + 11 -2.332968 1 Li px 101 -2.270060 6 Li pz + 128 1.984082 7 Li px 130 1.938112 7 Li pz - Vector 54 Occ=0.000000D+00 E= 5.234792D-02 - MO Center= -1.0D-02, -8.8D-01, -1.6D-02, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 5.238209D-02 + MO Center= -1.1D-02, -8.9D-01, -1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -9.022470 2 H s 53 -8.970108 4 H s - 14 8.875759 1 Li s 131 -7.909233 7 Li s - 73 -7.717888 5 Li s 102 7.228952 6 Li s - 43 2.917635 3 H s 67 -2.775622 5 Li py - 125 -2.776944 7 Li py 10 2.565425 1 Li s + 14 9.366447 1 Li s 33 -9.000754 2 H s + 53 -8.949065 4 H s 131 -8.195780 7 Li s + 73 -8.000151 5 Li s 102 7.317823 6 Li s + 43 2.909902 3 H s 67 -2.770692 5 Li py + 125 -2.772201 7 Li py 10 2.477241 1 Li s - Vector 55 Occ=0.000000D+00 E= 5.316052D-02 - MO Center= -2.7D-02, -8.9D-01, -2.7D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.338721D-02 + MO Center= -2.6D-02, -9.1D-01, -2.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.745701 1 Li s 102 -27.775802 6 Li s - 15 4.626972 1 Li px 103 4.647837 6 Li px - 105 4.625144 6 Li pz 17 4.521803 1 Li pz - 12 2.863446 1 Li py 100 -2.737541 6 Li py - 98 2.707994 6 Li s 10 -2.554702 1 Li s + 14 27.757996 1 Li s 102 -27.861731 6 Li s + 103 4.680328 6 Li px 15 4.651599 1 Li px + 105 4.657935 6 Li pz 17 4.544891 1 Li pz + 12 2.882878 1 Li py 100 -2.761972 6 Li py + 98 2.657193 6 Li s 10 -2.529382 1 Li s - Vector 56 Occ=0.000000D+00 E= 6.313472D-02 - MO Center= 7.8D-03, 1.0D+00, 2.1D-02, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 6.325281D-02 + MO Center= 7.9D-03, 1.0D+00, 2.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.681278 7 Li s 73 23.527356 5 Li s - 127 9.885242 7 Li s 69 -9.730362 5 Li s - 53 4.993216 4 H s 33 -4.927536 2 H s - 75 -3.263366 5 Li py 133 3.254433 7 Li py - 134 3.165942 7 Li pz 74 -3.103297 5 Li px + 131 -23.846684 7 Li s 73 23.690277 5 Li s + 127 9.892950 7 Li s 69 -9.737313 5 Li s + 53 5.001928 4 H s 33 -4.936971 2 H s + 75 -3.295324 5 Li py 133 3.286542 7 Li py + 134 3.183006 7 Li pz 74 -3.120076 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.763500D-02 - MO Center= -2.1D-02, -1.1D+00, -2.1D-02, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 6.773435D-02 + MO Center= -2.1D-02, -1.1D+00, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.929841 7 Li s 73 11.827293 5 Li s - 127 -3.390530 7 Li s 69 3.224951 5 Li s - 76 2.445359 5 Li pz 134 2.456368 7 Li pz - 74 -2.395790 5 Li px 132 -2.405584 7 Li px - 97 -1.988600 6 Li pz 9 -1.977822 1 Li pz + 131 -11.783625 7 Li s 73 11.682335 5 Li s + 127 -3.384666 7 Li s 69 3.219779 5 Li s + 76 2.442155 5 Li pz 134 2.451922 7 Li pz + 74 -2.391502 5 Li px 132 -2.402226 7 Li px + 97 -1.986474 6 Li pz 9 -1.975738 1 Li pz - Vector 58 Occ=0.000000D+00 E= 9.390213D-02 + Vector 58 Occ=0.000000D+00 E= 9.399263D-02 MO Center= 3.1D-03, -1.7D-01, 3.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.140342 6 Li s 69 7.082118 5 Li s - 127 7.080708 7 Li s 73 6.266075 5 Li s - 131 6.235458 7 Li s 33 -6.170943 2 H s - 53 -6.179975 4 H s 43 -6.007987 3 H s - 14 -5.943399 1 Li s 150 -5.785092 8 H s + 102 -7.331454 6 Li s 69 7.080004 5 Li s + 127 7.078207 7 Li s 73 6.448646 5 Li s + 131 6.420854 7 Li s 33 -6.177301 2 H s + 53 -6.186450 4 H s 14 -6.127130 1 Li s + 43 -6.004676 3 H s 150 -5.781734 8 H s - Vector 59 Occ=0.000000D+00 E= 9.892374D-02 - MO Center= 1.8D-02, -1.8D-01, 1.7D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 9.899042D-02 + MO Center= 1.7D-02, -1.8D-01, 1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 62.377779 1 Li s 102 -61.930008 6 Li s - 98 -12.282755 6 Li s 10 12.011847 1 Li s - 15 6.833201 1 Li px 17 6.761367 1 Li pz - 103 6.618147 6 Li px 105 6.505537 6 Li pz - 6 -5.847473 1 Li s 94 5.685350 6 Li s + 14 62.815973 1 Li s 102 -62.378159 6 Li s + 98 -12.278670 6 Li s 10 12.011888 1 Li s + 15 6.885397 1 Li px 17 6.812910 1 Li pz + 103 6.669711 6 Li px 105 6.556232 6 Li pz + 6 -5.844978 1 Li s 94 5.684704 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.033966D-01 + Vector 60 Occ=0.000000D+00 E= 1.034824D-01 MO Center= -2.1D-02, 2.5D-01, -1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.704524 6 Li s 131 -8.159510 7 Li s - 73 -8.018675 5 Li s 14 5.510146 1 Li s - 123 4.597335 7 Li s 65 4.558700 5 Li s - 68 3.282124 5 Li pz 124 3.254465 7 Li px - 126 -3.266830 7 Li pz 66 -3.186367 5 Li px + 102 10.729815 6 Li s 131 -8.191379 7 Li s + 73 -8.050378 5 Li s 14 5.552165 1 Li s + 123 4.584616 7 Li s 65 4.546111 5 Li s + 68 3.272358 5 Li pz 124 3.244780 7 Li px + 126 -3.257596 7 Li pz 66 -3.177348 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.450236D-01 - MO Center= -1.1D-02, -7.6D-01, -1.3D-02, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.451506D-01 + MO Center= -1.1D-02, -7.7D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.450499 6 Li s 14 12.717558 1 Li s - 131 -12.736217 7 Li s 73 -12.644998 5 Li s - 69 -10.272742 5 Li s 127 -10.312860 7 Li s - 98 6.074803 6 Li s 10 5.926318 1 Li s - 43 4.008281 3 H s 150 3.716522 8 H s + 102 13.431823 6 Li s 14 12.693089 1 Li s + 131 -12.714547 7 Li s 73 -12.623066 5 Li s + 69 -10.284064 5 Li s 127 -10.324291 7 Li s + 98 6.088077 6 Li s 10 5.938956 1 Li s + 43 4.006787 3 H s 150 3.714810 8 H s - Vector 62 Occ=0.000000D+00 E= 1.676585D-01 + Vector 62 Occ=0.000000D+00 E= 1.676604D-01 MO Center= 9.9D-03, 5.0D-01, 3.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.901599 5 Li dxy 145 -0.884180 7 Li dyz - 142 -0.855049 7 Li dxy 87 0.835940 5 Li dyz - 9 0.570738 1 Li pz 7 -0.567021 1 Li px - 97 -0.569025 6 Li pz 95 0.540685 6 Li px - 88 0.491688 5 Li dzz 141 -0.487158 7 Li dxx + 84 0.901471 5 Li dxy 145 -0.884050 7 Li dyz + 142 -0.854903 7 Li dxy 87 0.835788 5 Li dyz + 9 0.570618 1 Li pz 7 -0.566903 1 Li px + 97 -0.568894 6 Li pz 95 0.540576 6 Li px + 88 0.491782 5 Li dzz 141 -0.487250 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.836178D-01 - MO Center= 8.8D-03, -5.2D-02, -3.3D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.836261D-01 + MO Center= 9.0D-03, -4.8D-02, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.037828 1 Li s 102 -11.932151 6 Li s - 73 -5.507846 5 Li s 131 5.392638 7 Li s - 53 -3.538599 4 H s 33 3.418965 2 H s - 94 2.698212 6 Li s 6 -2.660878 1 Li s - 97 -2.642759 6 Li pz 9 -2.559517 1 Li pz + 14 12.019072 1 Li s 102 -11.915801 6 Li s + 73 -5.531420 5 Li s 131 5.418656 7 Li s + 53 -3.550226 4 H s 33 3.431102 2 H s + 94 2.684719 6 Li s 6 -2.647609 1 Li s + 97 -2.635701 6 Li pz 9 -2.552801 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.839754D-01 - MO Center= -2.7D-02, -8.0D-02, 6.4D-03, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.839837D-01 + MO Center= -2.7D-02, -8.5D-02, 6.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.224817 1 Li s 102 -12.127725 6 Li s - 131 -5.414204 7 Li s 73 5.310454 5 Li s - 33 -3.462078 2 H s 53 3.365044 4 H s - 94 2.772366 6 Li s 6 -2.716829 1 Li s - 95 -2.675531 6 Li px 7 -2.640220 1 Li px + 14 12.305842 1 Li s 102 -12.210137 6 Li s + 131 -5.393539 7 Li s 73 5.291154 5 Li s + 33 -3.445776 2 H s 53 3.348390 4 H s + 94 2.781309 6 Li s 6 -2.725599 1 Li s + 95 -2.680646 6 Li px 7 -2.645172 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.854161D-01 + Vector 65 Occ=0.000000D+00 E= 1.854330D-01 MO Center= -1.7D-02, -2.9D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.967403 1 Li pz 95 0.964564 6 Li px - 7 -0.824123 1 Li px 97 -0.807198 6 Li pz - 28 -0.589017 1 Li dyz 25 0.567845 1 Li dxy - 99 -0.541677 6 Li px 83 0.515406 5 Li dxx - 116 0.516038 6 Li dyz 13 -0.506432 1 Li pz + 9 0.967168 1 Li pz 95 0.964315 6 Li px + 7 -0.824767 1 Li px 97 -0.807826 6 Li pz + 28 -0.589201 1 Li dyz 25 0.567995 1 Li dxy + 99 -0.542308 6 Li px 83 0.515243 5 Li dxx + 116 0.516166 6 Li dyz 13 -0.507051 1 Li pz - Vector 66 Occ=0.000000D+00 E= 2.024028D-01 - MO Center= 1.0D-02, -3.1D-01, 4.7D-03, r^2= 1.2D+01 + Vector 66 Occ=0.000000D+00 E= 2.024148D-01 + MO Center= 1.0D-02, -3.1D-01, 4.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.985013 5 Li s 131 -10.940888 7 Li s - 33 -4.651556 2 H s 53 4.656470 4 H s - 65 -2.046604 5 Li s 123 1.981232 7 Li s - 67 1.688117 5 Li py 125 -1.636838 7 Li py - 52 1.619050 4 H s 32 -1.548095 2 H s + 73 10.987789 5 Li s 131 -10.945565 7 Li s + 33 -4.653277 2 H s 53 4.658213 4 H s + 65 -2.044892 5 Li s 123 1.980406 7 Li s + 67 1.686700 5 Li py 125 -1.635807 7 Li py + 52 1.619080 4 H s 32 -1.548169 2 H s - Vector 67 Occ=0.000000D+00 E= 2.047361D-01 - MO Center= -6.9D-03, 2.4D-01, 1.2D-02, r^2= 1.8D+01 + Vector 67 Occ=0.000000D+00 E= 2.047906D-01 + MO Center= -6.9D-03, 2.5D-01, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.038470 1 Li s 131 -14.069920 7 Li s - 73 -13.717536 5 Li s 102 13.375894 6 Li s - 123 7.490426 7 Li s 65 7.392746 5 Li s - 69 7.110960 5 Li s 127 7.117967 7 Li s - 43 -5.215124 3 H s 150 -4.830109 8 H s + 14 14.049726 1 Li s 131 -14.081167 7 Li s + 73 -13.729575 5 Li s 102 13.387500 6 Li s + 123 7.492563 7 Li s 65 7.395154 5 Li s + 69 7.105941 5 Li s 127 7.112916 7 Li s + 43 -5.215316 3 H s 150 -4.830492 8 H s - Vector 68 Occ=0.000000D+00 E= 2.194158D-01 - MO Center= 6.4D-03, -3.9D-01, -1.3D-03, r^2= 1.1D+01 + Vector 68 Occ=0.000000D+00 E= 2.194220D-01 + MO Center= 6.6D-03, -3.9D-01, -1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.701626 2 H s 52 7.654234 4 H s - 98 -6.774739 6 Li s 10 -6.548947 1 Li s - 69 6.399064 5 Li s 127 6.333353 7 Li s - 14 5.803631 1 Li s 131 -4.389184 7 Li s - 73 -4.196757 5 Li s 43 -3.842851 3 H s + 32 7.701646 2 H s 52 7.654338 4 H s + 98 -6.779909 6 Li s 10 -6.553757 1 Li s + 69 6.405691 5 Li s 127 6.340081 7 Li s + 14 5.823145 1 Li s 131 -4.413147 7 Li s + 73 -4.220962 5 Li s 43 -3.846297 3 H s - Vector 69 Occ=0.000000D+00 E= 2.293056D-01 - MO Center= 2.6D-03, -9.0D-01, -5.0D-04, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.293642D-01 + MO Center= 2.5D-03, -9.0D-01, -6.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.410211 6 Li s 14 38.069628 1 Li s - 94 9.965359 6 Li s 6 -9.801576 1 Li s - 95 -6.189729 6 Li px 7 -6.145324 1 Li px - 9 -6.087133 1 Li pz 97 -6.085927 6 Li pz - 15 4.082336 1 Li px 17 4.040086 1 Li pz + 102 -38.501408 6 Li s 14 38.157846 1 Li s + 94 9.966805 6 Li s 6 -9.803711 1 Li s + 95 -6.190632 6 Li px 7 -6.146854 1 Li px + 9 -6.089334 1 Li pz 97 -6.087531 6 Li pz + 15 4.092670 1 Li px 17 4.050631 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.315797D-01 + Vector 70 Occ=0.000000D+00 E= 2.316069D-01 MO Center= 2.2D-02, 6.6D-01, 7.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.724622 5 Li s 131 -9.676674 7 Li s - 127 -5.587097 7 Li s 69 5.466578 5 Li s - 130 1.939314 7 Li pz 72 1.911537 5 Li pz - 128 -1.902082 7 Li px 70 -1.887124 5 Li px - 52 -1.869012 4 H s 32 1.747102 2 H s + 73 9.715961 5 Li s 131 -9.667185 7 Li s + 127 -5.589979 7 Li s 69 5.469609 5 Li s + 130 1.940370 7 Li pz 72 1.912643 5 Li pz + 128 -1.903244 7 Li px 70 -1.888316 5 Li px + 52 -1.867921 4 H s 32 1.746294 2 H s - Vector 71 Occ=0.000000D+00 E= 2.436900D-01 - MO Center= -6.5D-03, -8.6D-02, 2.6D-04, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.437052D-01 + MO Center= -6.5D-03, -8.6D-02, 2.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.885056 5 Li s 127 9.906008 7 Li s - 10 -4.462311 1 Li s 98 -4.284305 6 Li s - 43 -3.996583 3 H s 33 -3.865911 2 H s - 53 -3.872423 4 H s 150 -3.583494 8 H s - 65 2.983730 5 Li s 123 2.979647 7 Li s + 69 9.886389 5 Li s 127 9.907450 7 Li s + 10 -4.461176 1 Li s 98 -4.282799 6 Li s + 43 -3.997508 3 H s 33 -3.866748 2 H s + 53 -3.873309 4 H s 150 -3.584305 8 H s + 65 2.981445 5 Li s 123 2.977424 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.474011D-01 + Vector 72 Occ=0.000000D+00 E= 2.474163D-01 MO Center= -1.1D-02, -5.6D-01, -1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.110328 1 Li dxx 112 1.109806 6 Li dxx - 29 -1.100543 1 Li dzz 117 -1.102773 6 Li dzz - 127 -0.423438 7 Li s 28 0.409137 1 Li dyz - 130 0.404155 7 Li pz 83 0.399944 5 Li dxx - 141 0.396976 7 Li dxx 9 -0.384503 1 Li pz + 24 1.110292 1 Li dxx 112 1.109764 6 Li dxx + 29 -1.100497 1 Li dzz 117 -1.102718 6 Li dzz + 127 -0.423510 7 Li s 28 0.408969 1 Li dyz + 130 0.404415 7 Li pz 83 0.400106 5 Li dxx + 141 0.397132 7 Li dxx 9 -0.384314 1 Li pz - Vector 73 Occ=0.000000D+00 E= 2.630084D-01 - MO Center= -1.6D-01, 6.5D-01, 1.8D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.630405D-01 + MO Center= -1.8D-01, 6.4D-01, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.283710 7 Li s 73 -17.620107 5 Li s - 123 -6.362041 7 Li s 125 5.672619 7 Li py - 65 4.795685 5 Li s 67 -4.816780 5 Li py - 126 4.777897 7 Li pz 124 -4.512461 7 Li px - 66 -3.569079 5 Li px 68 3.487987 5 Li pz + 131 20.317617 7 Li s 73 -17.272759 5 Li s + 123 -6.427210 7 Li s 125 5.685021 7 Li py + 126 4.826284 7 Li pz 67 -4.703981 5 Li py + 65 4.625578 5 Li s 124 -4.556220 7 Li px + 9 3.504485 1 Li pz 66 -3.444427 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.631028D-01 - MO Center= 1.5D-01, 8.0D-02, -1.9D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.631242D-01 + MO Center= 1.7D-01, 9.1D-02, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.841329 5 Li s 14 -5.632800 1 Li s - 65 -4.604746 5 Li s 102 -4.568899 6 Li s - 66 3.386229 5 Li px 68 -3.235878 5 Li pz - 8 3.023488 1 Li py 67 3.027885 5 Li py - 96 3.014404 6 Li py 6 2.969403 1 Li s + 73 10.490719 5 Li s 14 -5.587638 1 Li s + 65 -4.778428 5 Li s 102 -4.541748 6 Li s + 66 3.515558 5 Li px 68 -3.362198 5 Li pz + 67 3.201285 5 Li py 8 2.998721 1 Li py + 96 2.988339 6 Li py 69 -2.968869 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.806847D-01 + Vector 75 Occ=0.000000D+00 E= 2.806936D-01 MO Center= 2.5D-02, 1.3D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.551275 6 Li s 14 18.992179 1 Li s - 94 5.055084 6 Li s 6 -4.652568 1 Li s - 43 -4.214707 3 H s 150 4.051730 8 H s - 95 -3.446677 6 Li px 97 -3.390712 6 Li pz - 7 -3.314753 1 Li px 9 -3.293067 1 Li pz + 102 -19.633928 6 Li s 14 19.070598 1 Li s + 94 5.058550 6 Li s 6 -4.655362 1 Li s + 43 -4.213839 3 H s 150 4.051131 8 H s + 95 -3.449083 6 Li px 97 -3.393081 6 Li pz + 7 -3.316703 1 Li px 9 -3.294984 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.011292D-01 - MO Center= 2.3D-02, 2.8D-02, 2.5D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.011445D-01 + MO Center= 2.3D-02, 2.4D-02, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 11.399478 6 Li s 102 -10.547433 6 Li s - 10 -7.883809 1 Li s 149 -5.288526 8 H s - 14 4.654093 1 Li s 127 -3.949221 7 Li s - 69 -3.917995 5 Li s 150 3.715661 8 H s - 6 -3.106802 1 Li s 43 3.067209 3 H s + 98 11.410986 6 Li s 102 -10.613230 6 Li s + 10 -7.915505 1 Li s 149 -5.286912 8 H s + 14 4.751963 1 Li s 127 -3.928626 7 Li s + 69 -3.897585 5 Li s 150 3.701171 8 H s + 6 -3.111395 1 Li s 43 3.049697 3 H s - Vector 77 Occ=0.000000D+00 E= 3.034482D-01 - MO Center= -2.2D-03, 6.3D-01, -1.6D-03, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.034698D-01 + MO Center= -1.9D-03, 6.4D-01, -1.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.294596 1 Li s 14 -9.169437 1 Li s - 127 -6.426563 7 Li s 69 -6.344218 5 Li s - 43 5.744484 3 H s 150 5.117076 8 H s - 42 -4.689824 3 H s 73 4.696025 5 Li s - 131 4.697906 7 Li s 98 -3.208120 6 Li s + 10 9.268253 1 Li s 14 -9.193751 1 Li s + 127 -6.442921 7 Li s 69 -6.360366 5 Li s + 43 5.760069 3 H s 150 5.133811 8 H s + 73 4.706394 5 Li s 131 4.708669 7 Li s + 42 -4.679925 3 H s 98 -3.168277 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.139642D-01 + Vector 78 Occ=0.000000D+00 E= 3.139874D-01 MO Center= 2.0D-02, 3.2D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.325448 2 H s 52 -8.311483 4 H s - 67 -3.326162 5 Li py 125 3.219395 7 Li py - 123 -2.797216 7 Li s 65 2.712533 5 Li s - 9 -2.100231 1 Li pz 97 -2.105159 6 Li pz - 95 2.085645 6 Li px 7 2.012079 1 Li px + 32 8.324529 2 H s 52 -8.310464 4 H s + 67 -3.328386 5 Li py 125 3.221878 7 Li py + 123 -2.798575 7 Li s 65 2.713867 5 Li s + 9 -2.098593 1 Li pz 97 -2.103586 6 Li pz + 95 2.084076 6 Li px 7 2.010509 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.287983D-01 + Vector 79 Occ=0.000000D+00 E= 3.288242D-01 MO Center= -3.6D-02, 2.3D-01, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.516457 1 Li s 102 8.320618 6 Li s - 73 -8.076351 5 Li s 131 -7.922467 7 Li s - 42 6.881913 3 H s 149 6.527310 8 H s - 127 -6.493810 7 Li s 69 -6.399944 5 Li s - 43 6.204986 3 H s 150 5.642498 8 H s + 14 8.547041 1 Li s 102 8.350551 6 Li s + 73 -8.106022 5 Li s 131 -7.952202 7 Li s + 42 6.884545 3 H s 149 6.529720 8 H s + 127 -6.494854 7 Li s 69 -6.400989 5 Li s + 43 6.202396 3 H s 150 5.639959 8 H s - Vector 80 Occ=0.000000D+00 E= 3.390069D-01 + Vector 80 Occ=0.000000D+00 E= 3.390504D-01 MO Center= -5.3D-02, -2.0D-01, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.711427 1 Li py 96 -4.608784 6 Li py - 102 4.096150 6 Li s 14 -3.651427 1 Li s - 124 2.858401 7 Li px 114 2.789066 6 Li dxz - 126 2.787684 7 Li pz 26 -2.710930 1 Li dxz - 150 -2.662593 8 H s 97 -2.604916 6 Li pz + 8 4.712324 1 Li py 96 -4.609855 6 Li py + 102 4.099886 6 Li s 14 -3.654133 1 Li s + 124 2.858559 7 Li px 114 2.788906 6 Li dxz + 126 2.787855 7 Li pz 26 -2.710713 1 Li dxz + 150 -2.663524 8 H s 97 -2.603779 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.428141D-01 + Vector 81 Occ=0.000000D+00 E= 3.428630D-01 MO Center= 3.3D-02, -6.5D-02, -6.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 3.872145 1 Li pz 95 3.716864 6 Li px - 7 -3.493339 1 Li px 97 -3.487134 6 Li pz - 66 -2.858543 5 Li px 68 -2.765363 5 Li pz - 124 2.498207 7 Li px 126 2.405071 7 Li pz - 116 -2.027838 6 Li dyz 25 -1.949262 1 Li dxy + 9 3.872138 1 Li pz 95 3.716812 6 Li px + 7 -3.494064 1 Li px 97 -3.487794 6 Li pz + 66 -2.858538 5 Li px 68 -2.765521 5 Li pz + 124 2.498901 7 Li px 126 2.405833 7 Li pz + 116 -2.027764 6 Li dyz 25 -1.949172 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.637957D-01 + Vector 82 Occ=0.000000D+00 E= 3.638339D-01 MO Center= 1.2D-02, -2.3D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.323192 7 Li s 73 4.177043 5 Li s - 52 3.135636 4 H s 32 -3.118037 2 H s - 69 -3.095797 5 Li s 127 3.110836 7 Li s - 65 -2.181587 5 Li s 123 2.130844 7 Li s - 53 -1.493611 4 H s 126 -1.467298 7 Li pz + 131 -4.356017 7 Li s 73 4.208913 5 Li s + 52 3.138870 4 H s 32 -3.121190 2 H s + 69 -3.098356 5 Li s 127 3.113394 7 Li s + 65 -2.183595 5 Li s 123 2.132831 7 Li s + 53 -1.493133 4 H s 126 -1.467676 7 Li pz - Vector 83 Occ=0.000000D+00 E= 3.790401D-01 + Vector 83 Occ=0.000000D+00 E= 3.790500D-01 MO Center= -6.8D-03, -2.5D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.515704 2 H s 53 3.451297 4 H s - 127 -3.084067 7 Li s 69 -3.066179 5 Li s - 94 2.948783 6 Li s 6 2.852433 1 Li s - 149 2.814040 8 H s 42 2.453963 3 H s - 43 2.013291 3 H s 102 -2.014320 6 Li s + 33 3.515515 2 H s 53 3.451067 4 H s + 127 -3.080291 7 Li s 69 -3.062593 5 Li s + 94 2.949037 6 Li s 6 2.852640 1 Li s + 149 2.813532 8 H s 42 2.453564 3 H s + 102 -2.026626 6 Li s 43 2.010568 3 H s - Vector 84 Occ=0.000000D+00 E= 3.870738D-01 + Vector 84 Occ=0.000000D+00 E= 3.870855D-01 MO Center= 2.2D-02, -3.0D-01, -4.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.267412 5 Li s 32 6.979850 2 H s - 52 -6.533876 4 H s 131 -6.147880 7 Li s - 69 -3.402329 5 Li s 127 2.686763 7 Li s - 9 -2.405120 1 Li pz 95 2.350996 6 Li px - 7 2.337090 1 Li px 97 -2.321236 6 Li pz + 73 7.273781 5 Li s 32 6.981814 2 H s + 52 -6.536730 4 H s 131 -6.151855 7 Li s + 69 -3.400735 5 Li s 127 2.686432 7 Li s + 9 -2.405758 1 Li pz 95 2.351541 6 Li px + 7 2.337889 1 Li px 97 -2.321992 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.907546D-01 + Vector 85 Occ=0.000000D+00 E= 3.907721D-01 MO Center= -5.4D-02, -6.3D-01, -1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.972558 1 Li s 131 -7.713890 7 Li s - 73 -6.628669 5 Li s 102 6.627048 6 Li s - 98 -5.927469 6 Li s 127 4.546903 7 Li s - 10 -4.316493 1 Li s 69 4.053457 5 Li s - 52 -3.528630 4 H s 53 2.717759 4 H s + 14 7.996482 1 Li s 131 -7.737243 7 Li s + 73 -6.652719 5 Li s 102 6.651372 6 Li s + 98 -5.929924 6 Li s 127 4.545521 7 Li s + 10 -4.315920 1 Li s 69 4.052945 5 Li s + 52 -3.526624 4 H s 53 2.718034 4 H s - Vector 86 Occ=0.000000D+00 E= 3.953056D-01 - MO Center= 6.0D-01, 2.7D-01, -5.7D-01, r^2= 7.9D+00 + Vector 86 Occ=0.000000D+00 E= 3.953132D-01 + MO Center= 6.0D-01, 2.6D-01, -5.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.351590 3 H s 149 -5.338335 8 H s - 10 4.959168 1 Li s 98 -4.020049 6 Li s - 150 2.458424 8 H s 66 2.361232 5 Li px - 68 2.065814 5 Li pz 43 -1.839287 3 H s - 83 -1.580373 5 Li dxx 6 1.530012 1 Li s + 42 5.331810 3 H s 149 -5.319623 8 H s + 10 4.952588 1 Li s 98 -4.012858 6 Li s + 150 2.450014 8 H s 66 2.360707 5 Li px + 68 2.065692 5 Li pz 43 -1.831594 3 H s + 83 -1.580258 5 Li dxx 6 1.526176 1 Li s - Vector 87 Occ=0.000000D+00 E= 3.955885D-01 + Vector 87 Occ=0.000000D+00 E= 3.955959D-01 MO Center= -5.7D-01, 1.6D-01, 6.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.680916 3 H s 149 -4.585986 8 H s - 10 3.930976 1 Li s 98 -3.507013 6 Li s - 126 2.325430 7 Li pz 124 2.167043 7 Li px - 150 2.127984 8 H s 43 -1.722322 3 H s - 146 -1.564160 7 Li dzz 141 1.369123 7 Li dxx + 42 4.700214 3 H s 149 -4.605542 8 H s + 10 3.957499 1 Li s 98 -3.529255 6 Li s + 126 2.325495 7 Li pz 124 2.166180 7 Li px + 150 2.136971 8 H s 43 -1.728723 3 H s + 146 -1.565177 7 Li dzz 141 1.369960 7 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.019674D-01 - MO Center= 2.4D-03, 2.8D-01, 3.8D-03, r^2= 9.5D+00 + Vector 88 Occ=0.000000D+00 E= 4.019849D-01 + MO Center= 2.5D-03, 2.8D-01, 3.8D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.073787 6 Li s 14 16.799048 1 Li s - 10 6.289464 1 Li s 98 -6.140055 6 Li s - 15 2.065937 1 Li px 17 2.050945 1 Li pz - 103 2.053144 6 Li px 105 2.039161 6 Li pz - 117 1.612881 6 Li dzz 29 -1.601797 1 Li dzz + 102 -17.114515 6 Li s 14 16.839809 1 Li s + 10 6.280451 1 Li s 98 -6.131650 6 Li s + 15 2.071521 1 Li px 17 2.056451 1 Li pz + 103 2.058638 6 Li px 105 2.044584 6 Li pz + 117 1.611826 6 Li dzz 29 -1.600403 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.266175D-01 + Vector 89 Occ=0.000000D+00 E= 4.266285D-01 MO Center= -4.8D-03, 1.6D-01, -2.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.843120 5 Li s 127 5.858844 7 Li s - 33 -4.027122 2 H s 53 -4.000265 4 H s - 52 3.807806 4 H s 32 3.769666 2 H s - 14 -3.161354 1 Li s 43 -3.177158 3 H s - 102 -3.077997 6 Li s 73 2.951330 5 Li s + 69 5.846485 5 Li s 127 5.862204 7 Li s + 33 -4.029372 2 H s 53 -4.002539 4 H s + 52 3.808822 4 H s 32 3.770706 2 H s + 14 -3.173603 1 Li s 43 -3.178805 3 H s + 102 -3.086769 6 Li s 73 2.961434 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.323205D-01 - MO Center= -5.8D-03, -2.1D-02, -7.4D-04, r^2= 8.6D+00 + Vector 90 Occ=0.000000D+00 E= 4.323277D-01 + MO Center= -5.8D-03, -2.2D-02, -7.5D-04, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.496125 1 Li s 102 -5.125644 6 Li s - 150 -3.996749 8 H s 43 3.858918 3 H s - 42 -2.230860 3 H s 149 2.203931 8 H s - 10 -1.491132 1 Li s 6 1.468234 1 Li s - 94 -1.447301 6 Li s 7 1.309109 1 Li px + 14 5.503634 1 Li s 102 -5.132092 6 Li s + 150 -3.995585 8 H s 43 3.857272 3 H s + 42 -2.229760 3 H s 149 2.202767 8 H s + 10 -1.491341 1 Li s 6 1.467756 1 Li s + 94 -1.446908 6 Li s 7 1.309235 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.400979D-01 + Vector 91 Occ=0.000000D+00 E= 4.401008D-01 MO Center= 6.3D-03, 2.5D-01, 1.5D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.297607 4 H s 32 5.265354 2 H s - 67 -3.633685 5 Li py 125 3.601548 7 Li py - 86 2.681663 5 Li dyy 144 -2.670830 7 Li dyy - 73 -1.883305 5 Li s 131 1.850288 7 Li s - 126 1.779276 7 Li pz 33 1.765143 2 H s + 52 -5.297034 4 H s 32 5.264767 2 H s + 67 -3.633645 5 Li py 125 3.601480 7 Li py + 86 2.681671 5 Li dyy 144 -2.670821 7 Li dyy + 73 -1.876227 5 Li s 131 1.842984 7 Li s + 126 1.779114 7 Li pz 33 1.765505 2 H s - Vector 92 Occ=0.000000D+00 E= 4.432023D-01 + Vector 92 Occ=0.000000D+00 E= 4.432149D-01 MO Center= -4.8D-03, -2.9D-01, -3.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.651643 6 Li s 98 -3.358288 6 Li s - 73 -3.313705 5 Li s 131 -3.259076 7 Li s - 10 -3.134960 1 Li s 14 3.068502 1 Li s - 96 2.292202 6 Li py 8 2.128556 1 Li py - 127 2.064822 7 Li s 69 2.047608 5 Li s + 102 3.667091 6 Li s 98 -3.361589 6 Li s + 73 -3.328278 5 Li s 131 -3.273784 7 Li s + 10 -3.138234 1 Li s 14 3.082501 1 Li s + 96 2.292171 6 Li py 8 2.128590 1 Li py + 127 2.068532 7 Li s 69 2.051276 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.518112D-01 + Vector 93 Occ=0.000000D+00 E= 4.518189D-01 MO Center= -5.6D-02, -3.0D-01, -4.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.209204 1 Li pz 7 3.151892 1 Li px - 97 3.021965 6 Li pz 95 -3.005461 6 Li px - 116 1.863541 6 Li dyz 28 -1.839488 1 Li dyz - 113 -1.842660 6 Li dxy 25 1.828248 1 Li dxy - 24 1.732179 1 Li dxx 29 -1.727703 1 Li dzz + 9 -3.209545 1 Li pz 7 3.152234 1 Li px + 97 3.022281 6 Li pz 95 -3.005764 6 Li px + 116 1.863532 6 Li dyz 28 -1.839548 1 Li dyz + 113 -1.842662 6 Li dxy 25 1.828301 1 Li dxy + 24 1.732243 1 Li dxx 29 -1.727748 1 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.590302D-01 + Vector 94 Occ=0.000000D+00 E= 4.590374D-01 MO Center= 3.3D-02, -6.3D-01, 2.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.754270 5 Li s 131 -7.782592 7 Li s - 53 3.243145 4 H s 33 -3.226081 2 H s - 69 -2.946457 5 Li s 127 2.885747 7 Li s - 97 2.103535 6 Li pz 95 -2.087215 6 Li px - 7 -1.754544 1 Li px 9 1.761883 1 Li pz + 73 7.765796 5 Li s 131 -7.794192 7 Li s + 53 3.243588 4 H s 33 -3.226514 2 H s + 69 -2.947358 5 Li s 127 2.886656 7 Li s + 97 2.103431 6 Li pz 95 -2.087126 6 Li px + 7 -1.754300 1 Li px 9 1.761625 1 Li pz - Vector 95 Occ=0.000000D+00 E= 4.676033D-01 + Vector 95 Occ=0.000000D+00 E= 4.676074D-01 MO Center= -1.6D-02, -6.6D-01, -1.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.523116 6 Li s 14 10.339808 1 Li s - 10 4.233576 1 Li s 98 -4.216480 6 Li s - 8 -3.886111 1 Li py 96 3.802404 6 Li py - 42 -2.369605 3 H s 114 -2.379673 6 Li dxz - 115 2.373306 6 Li dyy 149 2.334933 8 H s + 102 -10.530788 6 Li s 14 10.346715 1 Li s + 10 4.234472 1 Li s 98 -4.217281 6 Li s + 8 -3.886497 1 Li py 96 3.802765 6 Li py + 42 -2.369820 3 H s 114 -2.379929 6 Li dxz + 115 2.373274 6 Li dyy 149 2.335082 8 H s - Vector 96 Occ=0.000000D+00 E= 4.872151D-01 + Vector 96 Occ=0.000000D+00 E= 4.872216D-01 MO Center= 3.5D-03, 1.1D-02, 5.2D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.790501 3 H s 149 5.530705 8 H s - 32 3.073700 2 H s 52 3.045661 4 H s - 33 -2.659047 2 H s 53 -2.656207 4 H s - 68 -1.970750 5 Li pz 125 -1.966067 7 Li py - 67 -1.935304 5 Li py 124 -1.939557 7 Li px + 42 5.790165 3 H s 149 5.530343 8 H s + 32 3.074583 2 H s 52 3.046549 4 H s + 33 -2.660866 2 H s 53 -2.658022 4 H s + 68 -1.970569 5 Li pz 125 -1.965532 7 Li py + 67 -1.934763 5 Li py 124 -1.939374 7 Li px - Vector 97 Occ=0.000000D+00 E= 5.363874D-01 - MO Center= 6.3D-03, 5.8D-03, 4.0D-03, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.364078D-01 + MO Center= 6.3D-03, 5.9D-03, 4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.094267 6 Li s 73 -6.787729 5 Li s - 131 -6.759404 7 Li s 14 6.336595 1 Li s - 123 5.165665 7 Li s 65 5.102666 5 Li s - 126 -4.768144 7 Li pz 68 4.719674 5 Li pz - 66 -4.682712 5 Li px 124 4.647668 7 Li px + 102 7.093188 6 Li s 73 -6.786131 5 Li s + 131 -6.757789 7 Li s 14 6.334335 1 Li s + 123 5.166630 7 Li s 65 5.103633 5 Li s + 126 -4.768961 7 Li pz 68 4.720491 5 Li pz + 66 -4.683504 5 Li px 124 4.648481 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.706963D-01 + MO Center= 5.3D-03, 4.4D-01, 9.0D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.073465 7 Li s 73 14.939460 5 Li s + 126 -4.894326 7 Li pz 66 4.792790 5 Li px + 68 -4.714449 5 Li pz 124 4.666073 7 Li px + 67 4.258647 5 Li py 125 -4.255972 7 Li py + 85 3.174724 5 Li dxz 143 -3.189271 7 Li dxz + + Vector 99 Occ=0.000000D+00 E= 5.840493D-01 + MO Center= -4.8D-02, -9.3D-01, -5.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.497073 1 Li s 102 -27.985505 6 Li s + 6 -7.705138 1 Li s 94 7.555129 6 Li s + 7 -7.111532 1 Li px 9 -7.025976 1 Li pz + 95 -6.812410 6 Li px 97 -6.702077 6 Li pz + 98 -3.971846 6 Li s 10 3.859961 1 Li s + + Vector 100 Occ=0.000000D+00 E= 6.373501D-01 + MO Center= 2.5D-02, 3.6D-01, 2.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.514388 6 Li s 73 -5.598318 5 Li s + 131 -5.604241 7 Li s 14 5.056838 1 Li s + 32 4.203225 2 H s 52 4.176765 4 H s + 123 4.056984 7 Li s 65 4.027731 5 Li s + 42 -2.598993 3 H s 95 2.420060 6 Li px + + Vector 101 Occ=0.000000D+00 E= 8.346613D-01 + MO Center= 6.6D-02, -1.2D-01, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.809010 6 Li s 14 7.373504 1 Li s + 149 -2.397747 8 H s 10 -2.275827 1 Li s + 42 2.193645 3 H s 96 2.103759 6 Li py + 8 -1.995487 1 Li py 98 1.796571 6 Li s + 115 1.615346 6 Li dyy 27 -1.301087 1 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.373851D-01 + MO Center= 1.1D-02, 6.3D-01, 1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.759410 2 H s 7 0.754150 1 Li px + 97 0.733855 6 Li pz 156 0.678509 8 H pz + 66 0.649769 5 Li px 95 -0.639569 6 Li px + 9 -0.628928 1 Li pz 154 -0.621814 8 H px + 102 0.618253 6 Li s 52 0.606563 4 H s + + Vector 103 Occ=0.000000D+00 E= 8.428902D-01 + MO Center= 3.8D-03, 4.8D-01, 2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.264954 7 Li s 69 5.222839 5 Li s + 98 -3.213151 6 Li s 6 -3.002920 1 Li s + 43 -2.959953 3 H s 94 -2.955887 6 Li s + 10 -2.721137 1 Li s 150 -2.579319 8 H s + 32 1.506089 2 H s 14 -1.482756 1 Li s + + Vector 104 Occ=0.000000D+00 E= 8.450328D-01 + MO Center= -3.1D-02, 5.1D-01, -4.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.124575 4 H s 32 4.060504 2 H s + 67 -1.979919 5 Li py 125 1.974489 7 Li py + 53 1.640760 4 H s 33 -1.618360 2 H s + 144 -1.290765 7 Li dyy 86 1.275252 5 Li dyy + 145 -1.182224 7 Li dyz 84 1.159697 5 Li dxy + + Vector 105 Occ=0.000000D+00 E= 8.736944D-01 + MO Center= 1.6D-02, -5.8D-01, 9.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.167597 2 H s 52 -4.157831 4 H s + 131 -1.252591 7 Li s 73 1.244726 5 Li s + 69 1.122682 5 Li s 127 -1.096620 7 Li s + 97 -1.004336 6 Li pz 95 0.989321 6 Li px + 9 -0.914303 1 Li pz 7 0.891456 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.943112D-01 + MO Center= -1.6D-02, -2.2D-01, -2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952684 1 Li px 9 -0.939212 1 Li pz + 24 0.914518 1 Li dxx 29 -0.915793 1 Li dzz + 97 0.888569 6 Li pz 117 -0.864351 6 Li dzz + 95 -0.850856 6 Li px 112 0.846942 6 Li dxx + 57 0.507070 4 H px 39 -0.501227 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.318092D-01 + MO Center= -4.5D-03, 3.7D-01, 6.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.399102 1 Li s 149 4.249803 8 H s + 42 4.202336 3 H s 94 4.144638 6 Li s + 102 4.042612 6 Li s 14 3.661976 1 Li s + 73 -3.671577 5 Li s 131 -3.635312 7 Li s + 65 -1.903264 5 Li s 123 -1.850832 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.677954D-01 + MO Center= 2.3D-03, 2.9D-01, 1.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.116585 1 Li s 102 -9.989170 6 Li s + 42 2.755544 3 H s 149 -2.337416 8 H s + 94 1.976774 6 Li s 6 -1.827362 1 Li s + 98 -1.601286 6 Li s 10 1.523740 1 Li s + 43 -1.375084 3 H s 96 1.366135 6 Li py + + Vector 109 Occ=0.000000D+00 E= 9.821531D-01 + MO Center= 2.2D-04, 3.2D-01, 6.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.864824 7 Li s 65 3.831932 5 Li s + 52 -2.658067 4 H s 32 2.617338 2 H s + 53 1.353022 4 H s 33 -1.286850 2 H s + 127 -1.286283 7 Li s 143 1.268482 7 Li dxz + 85 -1.246247 5 Li dxz 69 1.219240 5 Li s + + Vector 110 Occ=0.000000D+00 E= 9.972060D-01 + MO Center= -2.2D-03, -6.2D-01, -9.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.397626 5 Li s 127 2.369901 7 Li s + 94 -2.292307 6 Li s 6 -2.148075 1 Li s + 33 -1.864165 2 H s 53 -1.835612 4 H s + 149 1.242804 8 H s 27 1.200081 1 Li dyy + 115 1.123370 6 Li dyy 123 -1.012834 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.085998D+00 + MO Center= -6.3D-03, -2.2D-01, -7.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.315989 5 Li s 123 2.274033 7 Li s + 108 -0.918596 6 Li dxz 20 -0.906736 1 Li dxz + 69 0.891304 5 Li s 14 -0.869908 1 Li s + 127 0.872393 7 Li s 83 -0.803570 5 Li dxx + 88 -0.793494 5 Li dzz 141 -0.790751 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.104341D+00 + MO Center= -1.8D-02, -6.5D-02, -2.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.918583 2 H s 52 4.895367 4 H s + 65 -4.511126 5 Li s 123 -4.486787 7 Li s + 127 2.548773 7 Li s 42 2.522257 3 H s + 69 2.528073 5 Li s 149 2.452845 8 H s + 10 -2.014491 1 Li s 98 -2.020808 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.120811D+00 + MO Center= -1.3D-02, -3.7D-01, 3.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.744105 1 Li dyz 107 -0.724801 6 Li dxy + 110 0.728025 6 Li dyz 19 0.719280 1 Li dxy + 136 -0.560428 7 Li dxy 81 0.541006 5 Li dyz + 78 0.533961 5 Li dxy 139 -0.532878 7 Li dyz + 28 0.515331 1 Li dyz 113 0.512824 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.156903D+00 + MO Center= 3.0D-02, 3.6D-01, 1.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.787017 3 H s 148 -1.721868 8 H s + 6 1.683627 1 Li s 94 -1.311484 6 Li s + 154 0.889179 8 H px 47 0.882349 3 H px + 49 0.874557 3 H pz 156 0.872702 8 H pz + 14 -0.805133 1 Li s 43 -0.757443 3 H s + + Vector 115 Occ=0.000000D+00 E= 1.184532D+00 + MO Center= 6.9D-02, 5.8D-01, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.691155 1 Li s 98 -2.699933 6 Li s + 10 2.113533 1 Li s 102 -2.051241 6 Li s + 149 1.971413 8 H s 65 1.954087 5 Li s + 123 -1.610183 7 Li s 42 -1.567369 3 H s + 94 -1.338359 6 Li s 41 -1.211894 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.185006D+00 + MO Center= 1.2D-02, 2.2D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.221629 5 Li s 123 -6.135562 7 Li s + 73 -2.712578 5 Li s 69 2.545858 5 Li s + 131 2.482467 7 Li s 127 -2.430799 7 Li s + 83 -1.837867 5 Li dxx 141 1.841220 7 Li dxx + 86 -1.659110 5 Li dyy 144 1.622414 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.196498D+00 + MO Center= -8.7D-02, -3.7D-02, -1.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.960452 6 Li s 131 -4.770186 7 Li s + 73 -4.536862 5 Li s 6 -4.486480 1 Li s + 14 4.482370 1 Li s 94 -4.247380 6 Li s + 10 -3.495517 1 Li s 98 -2.927264 6 Li s + 123 2.688524 7 Li s 127 2.701100 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.231926D+00 + MO Center= -2.7D-03, 1.8D-01, -1.3D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.359157 7 Li s 73 2.332663 5 Li s + 32 2.107436 2 H s 52 -2.113447 4 H s + 65 1.615255 5 Li s 123 -1.579120 7 Li s + 53 -1.190775 4 H s 33 1.181515 2 H s + 68 -1.151232 5 Li pz 126 -1.145610 7 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.236502D+00 + MO Center= 1.5D-02, -5.8D-01, 3.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -7.417124 6 Li s 6 7.217557 1 Li s + 98 -4.618333 6 Li s 10 4.480903 1 Li s + 27 -1.727123 1 Li dyy 112 1.702827 6 Li dxx + 117 1.700445 6 Li dzz 115 1.685512 6 Li dyy + 29 -1.663103 1 Li dzz 24 -1.653672 1 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.246078D+00 + MO Center= 6.2D-03, 6.2D-01, 9.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.519952 5 Li s 123 4.530283 7 Li s + 69 4.443200 5 Li s 127 4.461578 7 Li s + 43 -3.184338 3 H s 150 -2.998910 8 H s + 14 2.898165 1 Li s 73 -2.738535 5 Li s + 131 -2.729183 7 Li s 32 2.633021 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.277574D+00 + MO Center= 6.4D-03, -9.4D-02, 7.4D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.345287 1 Li pz 97 1.336741 6 Li pz + 95 -1.325664 6 Li px 7 1.295185 1 Li px + 116 1.137578 6 Li dyz 113 -1.126677 6 Li dxy + 28 -1.094039 1 Li dyz 25 1.062308 1 Li dxy + 142 0.934576 7 Li dxy 87 -0.913055 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.346100D+00 + MO Center= 7.4D-03, -5.4D-01, 3.9D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.479898 2 H s 53 2.479657 4 H s + 94 2.214899 6 Li s 6 2.114083 1 Li s + 32 -2.073195 2 H s 52 -2.072837 4 H s + 42 -1.337436 3 H s 149 -1.314685 8 H s + 109 -1.044180 6 Li dyy 7 0.990138 1 Li px + + Vector 123 Occ=0.000000D+00 E= 1.363703D+00 + MO Center= -2.2D-02, -2.0D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.390435 3 H s 148 -1.387985 8 H s + 6 -0.841208 1 Li s 154 0.774088 8 H px + 47 0.762489 3 H px 94 0.764730 6 Li s + 156 0.764332 8 H pz 49 0.752064 3 H pz + 136 -0.554797 7 Li dxy 78 -0.547039 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.380748D+00 + MO Center= -4.2D-03, -3.0D-01, -1.4D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635724 1 Li dxx 23 -0.636621 1 Li dzz + 106 0.634395 6 Li dxx 111 -0.619502 6 Li dzz + 57 0.503459 4 H px 37 -0.499788 2 H px + 39 -0.483828 2 H pz 59 0.478412 4 H pz + 154 0.470208 8 H px 156 -0.466678 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.400949D+00 + MO Center= -2.6D-02, -5.4D-01, -7.5D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.890384 6 Li s 6 4.836101 1 Li s + 115 1.527788 6 Li dyy 27 -1.502869 1 Li dyy + 123 1.394124 7 Li s 95 1.376701 6 Li px + 7 1.316049 1 Li px 65 -1.258750 5 Li s + 98 -1.226709 6 Li s 114 -1.203204 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.401171D+00 + MO Center= -3.1D-03, -3.8D-01, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.862424 1 Li s 94 -3.871223 6 Li s + 65 1.715403 5 Li s 123 -1.650555 7 Li s + 97 1.288360 6 Li pz 9 1.216409 1 Li pz + 27 -1.201318 1 Li dyy 115 1.201842 6 Li dyy + 24 -1.016330 1 Li dxx 112 0.979584 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.427435D+00 + MO Center= 3.8D-03, 2.7D-02, 7.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.414797 5 Li s 123 2.420600 7 Li s + 6 -1.896907 1 Li s 94 -1.398822 6 Li s + 69 -0.924352 5 Li s 127 -0.924671 7 Li s + 98 0.915878 6 Li s 32 0.833908 2 H s + 52 0.821874 4 H s 10 0.782030 1 Li s + + Vector 128 Occ=0.000000D+00 E= 1.452572D+00 + MO Center= 7.6D-02, 6.8D-01, -3.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.093906 6 Li s 14 7.997338 1 Li s + 41 -3.160280 3 H s 148 3.132258 8 H s + 43 2.971173 3 H s 150 -2.852246 8 H s + 42 -2.807995 3 H s 149 2.794046 8 H s + 47 -2.064678 3 H px 156 -2.061653 8 H pz + + Vector 129 Occ=0.000000D+00 E= 1.454946D+00 + MO Center= -3.6D-02, 4.0D-01, 9.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.936587 6 Li s 14 0.926322 1 Li s + 49 -0.818646 3 H pz 154 -0.810756 8 H px + 135 -0.615619 7 Li dxx 82 0.526932 5 Li dzz + 140 0.524819 7 Li dzz 106 0.495711 6 Li dxx + 77 -0.488675 5 Li dxx 23 -0.479805 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.501016D+00 + MO Center= -2.0D-02, -6.6D-01, -2.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.885195 5 Li s 131 -5.911606 7 Li s + 123 -4.047247 7 Li s 65 4.021758 5 Li s + 86 -2.170782 5 Li dyy 144 2.174498 7 Li dyy + 146 1.932969 7 Li dzz 83 -1.910842 5 Li dxx + 88 -1.898589 5 Li dzz 141 1.899102 7 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.506507D+00 + MO Center= -5.4D-03, -2.0D-01, -1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.620243 6 Li s 6 6.571632 1 Li s + 65 4.910464 5 Li s 123 4.830256 7 Li s + 14 -2.540571 1 Li s 73 2.450819 5 Li s + 131 2.387924 7 Li s 102 -2.348268 6 Li s + 88 -2.320926 5 Li dzz 83 -2.303083 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.576628D+00 + MO Center= 9.2D-04, 7.3D-01, 1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.823316 7 Li s 65 3.634487 5 Li s + 73 3.414267 5 Li s 131 -3.379104 7 Li s + 144 2.007826 7 Li dyy 86 -1.934850 5 Li dyy + 146 1.836270 7 Li dzz 141 1.811162 7 Li dxx + 83 -1.752452 5 Li dxx 88 -1.743650 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.593721D+00 + MO Center= -2.8D-03, -1.3D-02, -1.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.324797 1 Li s 94 11.151592 6 Li s + 65 10.416978 5 Li s 123 10.369796 7 Li s + 24 -4.267055 1 Li dxx 29 -4.256555 1 Li dzz + 86 -4.254159 5 Li dyy 144 -4.228503 7 Li dyy + 112 -4.181567 6 Li dxx 117 -4.163721 6 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.644157D+00 + MO Center= 1.1D-02, 5.9D-01, 5.2D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.360699 5 Li s 123 -14.313301 7 Li s + 86 -5.923504 5 Li dyy 144 5.897528 7 Li dyy + 83 -5.752586 5 Li dxx 88 -5.739614 5 Li dzz + 146 5.748108 7 Li dzz 141 5.708221 7 Li dxx + 131 -3.566786 7 Li s 73 3.547030 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.704671D+00 + MO Center= 5.4D-01, -9.4D-01, 5.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.121211 6 Li s 94 16.638702 6 Li s + 14 -15.138206 1 Li s 112 -8.132920 6 Li dxx + 117 -8.108017 6 Li dzz 115 -7.661890 6 Li dyy + 6 -6.115204 1 Li s 90 -3.860484 6 Li s + 109 -3.849081 6 Li dyy 95 3.635480 6 Li px + + Vector 136 Occ=0.000000D+00 E= 1.705660D+00 + MO Center= -5.6D-01, -3.8D-01, -5.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.229067 1 Li s 14 12.405859 1 Li s + 24 -7.559298 1 Li dxx 29 -7.557703 1 Li dzz + 123 -7.494668 7 Li s 65 -7.439828 5 Li s + 27 -7.344761 1 Li dyy 94 5.255410 6 Li s + 102 -4.178928 6 Li s 146 4.199274 7 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.526344D+00 + MO Center= 3.9D-02, 1.2D+00, 4.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.555510 8 H s 41 4.523477 3 H s + 149 2.483912 8 H s 42 -2.459033 3 H s + 6 -1.913147 1 Li s 94 1.876520 6 Li s + 154 1.227361 8 H px 47 1.213118 3 H px + 156 1.205698 8 H pz 49 1.196834 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.612917D+00 + MO Center= 3.2D-02, -1.9D-01, -4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.449484 4 H s 32 2.288446 2 H s + 51 -1.931132 4 H s 31 -1.816124 2 H s + 42 -1.298193 3 H s 149 -1.242616 8 H s + 131 1.193755 7 Li s 102 -1.156181 6 Li s + 14 -1.123576 1 Li s 73 1.089467 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.644465D+00 + MO Center= -4.8D-02, -7.2D-01, 1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.077912 2 H s 52 -2.954693 4 H s + 31 -2.306027 2 H s 51 2.213417 4 H s + 73 1.567043 5 Li s 131 -1.533376 7 Li s + 30 1.228623 2 H s 50 -1.177486 4 H s + 33 -0.871696 2 H s 53 0.830912 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.830532D+00 + MO Center= 1.2D-02, 7.4D-01, 1.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.883103 3 H s 102 -1.852863 6 Li s + 149 1.759580 8 H s 41 -1.652112 3 H s + 73 1.655959 5 Li s 131 1.657037 7 Li s + 14 -1.641636 1 Li s 148 -1.544486 8 H s + 31 -1.297561 2 H s 51 -1.289689 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.247410D+00 + MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.559771 7 Li s 69 1.551582 5 Li s + 14 1.399813 1 Li s 131 -1.272063 7 Li s + 73 -1.253901 5 Li s 43 -1.165469 3 H s + 102 1.087096 6 Li s 150 -1.091435 8 H s + 94 -1.072351 6 Li s 6 -1.058728 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.870186D+00 + MO Center= -1.4D-02, -6.6D-01, -1.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.128445 1 Li s 94 -1.085879 6 Li s + 98 0.794960 6 Li s 10 -0.767617 1 Li s + 14 0.677173 1 Li s 102 -0.659520 6 Li s + 54 -0.634631 4 H px 34 -0.630965 2 H px + 36 -0.624971 2 H pz 56 -0.618771 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.881613D+00 + MO Center= -1.3D-02, -8.2D-01, -2.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667036 2 H px 54 -0.665631 4 H px + 56 -0.658069 4 H pz 36 0.651975 2 H pz + 97 0.654830 6 Li pz 9 -0.641103 1 Li pz + 95 -0.638931 6 Li px 7 0.634751 1 Li px + 37 -0.611685 2 H px 57 0.609229 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.904425D+00 + MO Center= -1.7D-02, -8.0D-01, -1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.920708 5 Li s 123 -1.921329 7 Li s + 35 -0.895494 2 H py 38 0.893449 2 H py + 55 0.895856 4 H py 58 -0.894996 4 H py + 141 0.542645 7 Li dxx 88 -0.536953 5 Li dzz + 146 0.537497 7 Li dzz 83 -0.532399 5 Li dxx + + Vector 145 Occ=0.000000D+00 E= 3.934986D+00 + MO Center= -4.1D-03, -4.4D-01, -1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.312429 3 H s 149 1.280333 8 H s + 52 -1.076981 4 H s 32 -1.065193 2 H s + 14 0.960525 1 Li s 102 0.899235 6 Li s + 73 -0.889889 5 Li s 131 -0.883856 7 Li s + 127 -0.876769 7 Li s 69 -0.871125 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.944295D+00 + MO Center= 5.1D-02, 1.1D+00, 5.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.749985 6 Li s 14 3.550446 1 Li s + 94 1.961406 6 Li s 6 -1.914791 1 Li s + 149 -1.198155 8 H s 42 1.078261 3 H s + 152 -0.913264 8 H py 155 0.870798 8 H py + 45 0.848864 3 H py 48 -0.836158 3 H py + + Vector 147 Occ=0.000000D+00 E= 3.951966D+00 + MO Center= -2.4D-02, 4.7D-01, 2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.859573 1 Li s 102 1.833915 6 Li s + 73 -1.774938 5 Li s 131 -1.733386 7 Li s + 94 1.673557 6 Li s 6 1.626035 1 Li s + 42 1.357358 3 H s 149 1.314642 8 H s + 10 -1.166456 1 Li s 98 -1.171896 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.972019D+00 + MO Center= 1.5D-02, -7.7D-01, -4.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.092861 2 H s 52 -2.078562 4 H s + 123 -1.091110 7 Li s 65 1.075774 5 Li s + 131 -0.675619 7 Li s 56 0.661011 4 H pz + 54 -0.640134 4 H px 59 -0.637429 4 H pz + 34 -0.627273 2 H px 36 0.620016 2 H pz + + Vector 149 Occ=0.000000D+00 E= 3.988154D+00 + MO Center= 8.1D-02, 1.3D+00, 8.8D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 -0.739409 8 H px 156 0.742056 8 H pz + 153 -0.712717 8 H pz 151 0.704153 8 H px + 49 -0.654645 3 H pz 47 0.641366 3 H px + 46 0.620250 3 H pz 44 -0.612362 3 H px + 124 -0.201866 7 Li px 68 0.198545 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 4.031535D+00 + MO Center= -1.3D-02, 1.4D+00, -4.0D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.807848 5 Li s 123 -1.797865 7 Li s + 73 -1.043639 5 Li s 131 1.039760 7 Li s + 49 0.787919 3 H pz 47 -0.780890 3 H px + 46 -0.741982 3 H pz 44 0.731723 3 H px + 156 0.680378 8 H pz 154 -0.676830 8 H px + + Vector 151 Occ=0.000000D+00 E= 4.102720D+00 + MO Center= -1.8D-02, -3.4D-01, -7.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.029418 2 H s 52 3.006187 4 H s + 102 1.828792 6 Li s 14 1.645474 1 Li s + 73 -1.634536 5 Li s 131 -1.616600 7 Li s + 42 1.486617 3 H s 149 1.410386 8 H s + 7 -1.131085 1 Li px 33 -1.132601 2 H s + + Vector 152 Occ=0.000000D+00 E= 4.403758D+00 + MO Center= 2.5D-02, -2.5D-02, -3.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.605338 5 Li s 123 2.523965 7 Li s + 6 -1.671496 1 Li s 94 -1.666191 6 Li s + 60 -0.878858 5 Li s 118 -0.843999 7 Li s + 61 0.818591 5 Li s 119 0.787662 7 Li s + 1 0.772735 1 Li s 89 0.771200 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.428444D+00 + MO Center= -2.6D-02, 7.9D-01, 5.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.026014 7 Li s 65 2.920168 5 Li s + 118 1.174870 7 Li s 60 -1.138191 5 Li s + 119 -1.040908 7 Li s 61 1.007203 5 Li s + 127 0.755710 7 Li s 69 -0.742955 5 Li s + 138 0.682406 7 Li dyy 80 -0.663099 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.460128D+00 + MO Center= -5.1D-01, -3.3D-01, -5.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.229930 1 Li s 65 2.115359 5 Li s + 123 2.107224 7 Li s 102 1.359621 6 Li s + 1 -1.283435 1 Li s 2 1.114641 1 Li s + 10 -0.995729 1 Li s 18 -0.823848 1 Li dxx + 23 -0.824088 1 Li dzz 14 -0.809803 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.463952D+00 + MO Center= 5.0D-01, -8.4D-01, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.716303 6 Li s 14 2.439529 1 Li s + 102 -2.128543 6 Li s 6 -1.962962 1 Li s + 98 -1.518260 6 Li s 89 -1.425001 6 Li s + 90 1.304114 6 Li s 10 1.137793 1 Li s + 65 0.991156 5 Li s 123 0.941645 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.804791D+00 + MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.162706 6 Li s 14 3.137794 1 Li s + 42 -1.609906 3 H s 149 1.595296 8 H s + 43 1.140114 3 H s 150 -1.131269 8 H s + 148 1.086235 8 H s 41 -1.080792 3 H s + 47 -0.968958 3 H px 154 -0.973726 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.774373D+00 + Vector 1 Occ=1.000000D+00 E=-1.774374D+00 MO Center= 1.1D+00, 8.4D-01, -1.0D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.565676 5 Li s 61 0.417192 5 Li s - 118 0.156190 7 Li s + 60 0.565674 5 Li s 61 0.417191 5 Li s + 118 0.156196 7 Li s 119 0.115145 7 Li s + 73 0.046621 5 Li s 86 -0.045883 5 Li dyy + 83 -0.044979 5 Li dxx 88 -0.045130 5 Li dzz + 65 0.042513 5 Li s 66 0.037091 5 Li px - Vector 2 Occ=1.000000D+00 E=-1.774198D+00 + Vector 2 Occ=1.000000D+00 E=-1.774199D+00 MO Center= -1.0D+00, 8.3D-01, 1.1D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.565720 7 Li s 119 0.417239 7 Li s - 60 -0.156366 5 Li s + 118 0.565719 7 Li s 119 0.417238 7 Li s + 60 -0.156372 5 Li s 61 -0.115384 5 Li s + 123 0.048675 7 Li s 131 0.048710 7 Li s + 144 -0.047404 7 Li dyy 146 -0.045144 7 Li dzz + 141 -0.044610 7 Li dxx 69 -0.037248 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.751853D+00 + Vector 3 Occ=1.000000D+00 E=-1.751852D+00 MO Center= -1.2D-01, -1.0D+00, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.436351 1 Li s 89 0.391056 6 Li s - 2 0.321175 1 Li s 90 0.287932 6 Li s + 1 0.436418 1 Li s 89 0.390981 6 Li s + 2 0.321224 1 Li s 90 0.287877 6 Li s + 6 0.060269 1 Li s 94 0.058618 6 Li s + 24 -0.037991 1 Li dxx 29 -0.038053 1 Li dzz + 27 -0.035101 1 Li dyy 112 -0.033646 6 Li dxx - Vector 4 Occ=1.000000D+00 E=-1.750483D+00 - MO Center= 7.8D-02, -1.0D+00, 7.4D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-1.750482D+00 + MO Center= 7.9D-02, -1.0D+00, 7.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.437386 6 Li s 1 -0.392203 1 Li s - 90 0.320522 6 Li s 2 -0.287287 1 Li s - 14 -0.249941 1 Li s 102 0.250253 6 Li s + 89 0.437453 6 Li s 1 -0.392129 1 Li s + 90 0.320571 6 Li s 2 -0.287232 1 Li s + 14 -0.249887 1 Li s 102 0.250200 6 Li s + 98 0.080438 6 Li s 10 -0.076912 1 Li s + 112 -0.041094 6 Li dxx 117 -0.040841 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.648420D-01 + Vector 5 Occ=1.000000D+00 E=-4.648457D-01 MO Center= 3.1D-02, 1.2D+00, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241996 3 H s 148 0.241732 8 H s - 40 0.167009 3 H s 147 0.166890 8 H s - 42 0.155662 3 H s 149 0.154852 8 H s + 41 0.241998 3 H s 148 0.241734 8 H s + 40 0.167010 3 H s 147 0.166891 8 H s + 42 0.155655 3 H s 149 0.154845 8 H s + 65 0.093837 5 Li s 123 0.093541 7 Li s + 61 -0.059605 5 Li s 119 -0.059848 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.141510D-01 + Vector 6 Occ=1.000000D+00 E=-3.141504D-01 MO Center= -1.5D-02, -6.8D-01, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248536 2 H s 52 0.248116 4 H s - 31 0.184487 2 H s 51 0.183975 4 H s - 6 0.176584 1 Li s 94 0.177043 6 Li s + 32 0.248530 2 H s 52 0.248110 4 H s + 31 0.184488 2 H s 51 0.183975 4 H s + 6 0.176580 1 Li s 94 0.177038 6 Li s + 30 0.125259 2 H s 50 0.124898 4 H s + 33 -0.099828 2 H s 53 -0.099686 4 H s - Vector 7 Occ=1.000000D+00 E=-2.787389D-01 + Vector 7 Occ=1.000000D+00 E=-2.787381D-01 MO Center= -1.3D-02, -7.7D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.286667 2 H s 52 -0.287335 4 H s - 31 0.206236 2 H s 51 -0.206615 4 H s + 32 0.286654 2 H s 52 -0.287322 4 H s + 31 0.206237 2 H s 51 -0.206616 4 H s + 30 0.136416 2 H s 50 -0.136669 4 H s + 65 -0.115949 5 Li s 123 0.115313 7 Li s + 61 0.066396 5 Li s 119 -0.066155 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.671729D-01 + Vector 8 Occ=0.000000D+00 E=-1.671733D-01 MO Center= -1.2D-01, 3.8D-01, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.600468 3 H s 150 -0.585712 8 H s - 10 0.319120 1 Li s 98 -0.310427 6 Li s - 94 -0.305070 6 Li s 6 0.300047 1 Li s - 102 0.276392 6 Li s 14 -0.273085 1 Li s - 149 -0.161073 8 H s 148 -0.158103 8 H s + 43 0.600362 3 H s 150 -0.585645 8 H s + 10 0.317755 1 Li s 98 -0.309089 6 Li s + 94 -0.305227 6 Li s 6 0.300194 1 Li s + 102 0.275286 6 Li s 14 -0.272254 1 Li s + 149 -0.161119 8 H s 148 -0.158109 8 H s - Vector 9 Occ=0.000000D+00 E=-1.646698D-01 + Vector 9 Occ=0.000000D+00 E=-1.646695D-01 MO Center= 1.8D-01, 1.3D+00, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.539579 5 Li s 127 0.530084 7 Li s - 65 0.234995 5 Li s 123 0.231707 7 Li s - 53 -0.154569 4 H s 33 -0.152862 2 H s + 69 0.539855 5 Li s 127 0.530381 7 Li s + 65 0.235242 5 Li s 123 0.231952 7 Li s + 53 -0.154292 4 H s 33 -0.152583 2 H s + 7 -0.136570 1 Li px 9 -0.134467 1 Li pz + 95 0.135074 6 Li px 97 0.133045 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.540818D-01 + Vector 10 Occ=0.000000D+00 E=-1.540817D-01 MO Center= 1.1D-02, 1.7D+00, 5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.762496 7 Li s 69 0.752594 5 Li s - 123 -0.244987 7 Li s 65 0.242894 5 Li s - 33 0.169131 2 H s 53 -0.164512 4 H s - 67 0.157466 5 Li py 125 -0.156696 7 Li py + 127 -0.761733 7 Li s 69 0.751824 5 Li s + 123 -0.245111 7 Li s 65 0.243018 5 Li s + 33 0.169123 2 H s 53 -0.164504 4 H s + 67 0.157333 5 Li py 125 -0.156565 7 Li py + 126 -0.108819 7 Li pz 66 0.106443 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.386896D-01 + Vector 11 Occ=0.000000D+00 E=-1.386878D-01 MO Center= -6.9D-02, -1.4D+00, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.717279 1 Li s 98 0.706382 6 Li s - 33 -0.507737 2 H s 53 -0.510128 4 H s - 102 0.155646 6 Li s + 10 0.716009 1 Li s 98 0.705176 6 Li s + 33 -0.507796 2 H s 53 -0.510193 4 H s + 102 0.159884 6 Li s 7 -0.142956 1 Li px + 9 -0.141133 1 Li pz 95 0.138484 6 Li px + 97 0.136332 6 Li pz 6 0.133230 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.207908D-01 + Vector 12 Occ=0.000000D+00 E=-1.207892D-01 MO Center= 1.2D-02, -9.4D-01, 8.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.471263 6 Li s 10 1.435057 1 Li s - 43 -1.264349 3 H s 150 1.266041 8 H s - 14 0.886640 1 Li s 102 -0.881314 6 Li s - 42 -0.215361 3 H s 149 0.215751 8 H s - 41 -0.151744 3 H s 148 0.151549 8 H s + 98 -1.468510 6 Li s 10 1.432454 1 Li s + 43 -1.263880 3 H s 150 1.265535 8 H s + 14 0.883381 1 Li s 102 -0.877995 6 Li s + 42 -0.215492 3 H s 149 0.215867 8 H s + 41 -0.151751 3 H s 148 0.151554 8 H s - Vector 13 Occ=0.000000D+00 E=-1.079666D-01 + Vector 13 Occ=0.000000D+00 E=-1.079592D-01 MO Center= -2.9D-02, -1.1D+00, -3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -0.705742 6 Li s 131 0.678808 7 Li s - 73 0.674885 5 Li s 102 -0.673163 6 Li s - 12 -0.621422 1 Li py 14 -0.611169 1 Li s - 100 -0.605850 6 Li py 10 -0.601075 1 Li s - 150 0.307180 8 H s 43 0.295303 3 H s + 98 0.707979 6 Li s 131 -0.657239 7 Li s + 73 -0.653040 5 Li s 102 0.653587 6 Li s + 12 0.622583 1 Li py 100 0.606997 6 Li py + 10 0.603061 1 Li s 14 0.587617 1 Li s + 150 -0.305831 8 H s 43 -0.293994 3 H s - Vector 14 Occ=0.000000D+00 E=-1.075003D-01 - MO Center= 6.0D-04, 2.2D-01, -3.8D-03, r^2= 1.7D+01 + Vector 14 Occ=0.000000D+00 E=-1.074943D-01 + MO Center= 5.6D-04, 2.2D-01, -3.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.359099 7 Li px 70 0.352161 5 Li px - 72 0.350230 5 Li pz 130 -0.342554 7 Li pz - 11 -0.266315 1 Li px 99 0.264067 6 Li px - 13 0.260179 1 Li pz 101 -0.256501 6 Li pz + 128 -0.359545 7 Li px 70 0.352658 5 Li px + 72 0.350593 5 Li pz 130 -0.342961 7 Li pz + 11 -0.266725 1 Li px 99 0.264516 6 Li px + 13 0.260534 1 Li pz 101 -0.256865 6 Li pz + 7 -0.093952 1 Li px 95 0.092361 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.863029D-02 + Vector 15 Occ=0.000000D+00 E=-9.860329D-02 MO Center= 5.2D-02, 1.4D+00, 2.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.833518 1 Li s 102 0.822484 6 Li s - 131 -0.814052 7 Li s 73 -0.809563 5 Li s - 53 -0.639509 4 H s 33 -0.634199 2 H s - 71 -0.528440 5 Li py 129 -0.527130 7 Li py - 72 -0.352359 5 Li pz 128 -0.341751 7 Li px + 14 0.864341 1 Li s 102 0.849037 6 Li s + 131 -0.843004 7 Li s 73 -0.837868 5 Li s + 53 -0.644263 4 H s 33 -0.638911 2 H s + 71 -0.531296 5 Li py 129 -0.529960 7 Li py + 72 -0.355152 5 Li pz 128 -0.344498 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.295204D-02 + Vector 16 Occ=0.000000D+00 E=-9.291031D-02 MO Center= -2.6D-02, -1.2D+00, -7.5D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.954848 7 Li s 69 0.946783 5 Li s - 33 -0.827995 2 H s 53 0.822961 4 H s - 73 -0.562290 5 Li s 131 0.549272 7 Li s - 13 0.453474 1 Li pz 101 0.454509 6 Li pz - 99 -0.451259 6 Li px 11 -0.445455 1 Li px + 127 -0.962407 7 Li s 69 0.954280 5 Li s + 33 -0.835743 2 H s 53 0.830694 4 H s + 73 -0.652439 5 Li s 131 0.641020 7 Li s + 13 0.456636 1 Li pz 101 0.457700 6 Li pz + 99 -0.454338 6 Li px 11 -0.448489 1 Li px - Vector 17 Occ=0.000000D+00 E=-7.393221D-02 - MO Center= 5.1D-02, 1.5D+00, 5.8D-02, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.377494D-02 + MO Center= 4.8D-02, 1.5D+00, 5.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.339967 1 Li s 102 -4.245221 6 Li s - 98 1.923106 6 Li s 10 -1.858029 1 Li s - 150 1.292926 8 H s 43 -1.269062 3 H s - 128 -0.577018 7 Li px 72 -0.573252 5 Li pz - 70 -0.564300 5 Li px 130 -0.557970 7 Li pz + 14 4.759365 1 Li s 102 -4.694425 6 Li s + 98 1.982756 6 Li s 10 -1.921079 1 Li s + 150 1.318815 8 H s 43 -1.295374 3 H s + 128 -0.588113 7 Li px 72 -0.584281 5 Li pz + 70 -0.576448 5 Li px 130 -0.569940 7 Li pz - Vector 18 Occ=0.000000D+00 E=-6.947453D-02 - MO Center= -1.9D-02, 3.7D-01, -2.1D-02, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-6.919896D-02 + MO Center= -1.8D-02, 3.4D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.676584 5 Li s 131 4.649980 7 Li s - 102 -3.911807 6 Li s 14 -3.778976 1 Li s - 10 -2.076707 1 Li s 98 -2.051661 6 Li s - 69 2.041369 5 Li s 127 2.035929 7 Li s - 71 -0.757823 5 Li py 129 -0.752251 7 Li py + 73 4.518071 5 Li s 131 4.491035 7 Li s + 102 -3.742142 6 Li s 14 -3.639282 1 Li s + 10 -2.104739 1 Li s 98 -2.081894 6 Li s + 69 2.064956 5 Li s 127 2.059991 7 Li s + 71 -0.762136 5 Li py 129 -0.756637 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.391362D-02 - MO Center= -2.7D-02, -5.9D-01, -3.6D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.382159D-02 + MO Center= -2.7D-02, -5.8D-01, -3.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.705290 5 Li s 131 -1.697086 7 Li s - 129 1.076866 7 Li py 71 -1.063738 5 Li py - 13 0.952417 1 Li pz 11 -0.940401 1 Li px - 101 0.923144 6 Li pz 99 -0.908739 6 Li px - 133 0.866678 7 Li py 75 -0.861080 5 Li py + 73 1.706649 5 Li s 131 -1.692223 7 Li s + 129 1.082972 7 Li py 71 -1.069780 5 Li py + 13 0.964155 1 Li pz 11 -0.951852 1 Li px + 101 0.934375 6 Li pz 99 -0.919609 6 Li px + 133 0.836759 7 Li py 75 -0.832475 5 Li py - Vector 20 Occ=0.000000D+00 E=-5.732814D-02 - MO Center= 7.2D-03, -9.2D-01, 1.6D-02, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-5.722017D-02 + MO Center= 6.6D-03, -9.0D-01, 1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.675636 1 Li pz 103 -1.680472 6 Li px - 105 1.680031 6 Li pz 15 1.611522 1 Li px - 13 -1.512163 1 Li pz 99 -1.509310 6 Li px - 101 1.515017 6 Li pz 11 1.458119 1 Li px - 70 1.052881 5 Li px 128 -1.039850 7 Li px + 17 1.614414 1 Li pz 103 1.621335 6 Li px + 105 -1.620995 6 Li pz 15 -1.553158 1 Li px + 13 1.528035 1 Li pz 99 1.526593 6 Li px + 101 -1.531217 6 Li pz 11 -1.473682 1 Li px + 70 -1.061488 5 Li px 128 1.047672 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.623175D-02 - MO Center= -2.0D-02, -2.4D+00, -5.3D-02, r^2= 3.0D+01 + Vector 21 Occ=0.000000D+00 E=-5.608291D-02 + MO Center= -1.7D-02, -2.3D+00, -4.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.188897 6 Li s 14 6.928585 1 Li s - 12 -1.734254 1 Li py 16 -1.723080 1 Li py - 100 1.655226 6 Li py 104 1.602302 6 Li py - 105 1.456179 6 Li pz 103 1.428518 6 Li px - 15 1.390611 1 Li px 17 1.324043 1 Li pz + 102 -7.156207 6 Li s 14 6.923016 1 Li s + 12 -1.765857 1 Li py 100 1.687514 6 Li py + 16 -1.639073 1 Li py 104 1.523639 6 Li py + 105 1.427562 6 Li pz 103 1.401251 6 Li px + 15 1.364412 1 Li px 17 1.300037 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.571882D-02 - MO Center= 6.2D-02, 3.4D-01, -3.8D-02, r^2= 5.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.526375D-02 + MO Center= 4.8D-02, 3.8D-01, -3.0D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.828828 5 Li s 127 1.811003 7 Li s - 73 1.159034 5 Li s 131 1.125214 7 Li s - 14 -1.085810 1 Li s 98 -1.088654 6 Li s - 10 -1.068635 1 Li s 102 -1.013539 6 Li s - 53 -0.922493 4 H s 33 -0.916612 2 H s + 69 1.970441 5 Li s 127 1.952950 7 Li s + 98 -1.154421 6 Li s 10 -1.121966 1 Li s + 53 -0.984921 4 H s 33 -0.978692 2 H s + 43 -0.896168 3 H s 130 -0.861927 7 Li pz + 70 -0.838746 5 Li px 72 0.830047 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.456328D-02 - MO Center= -4.0D-05, 3.5D+00, 1.3D-01, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.403402D-02 + MO Center= 8.3D-03, 3.5D+00, 1.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 -0.825311 7 Li py 75 0.820967 5 Li py - 129 -0.512782 7 Li py 71 0.500871 5 Li py - 127 0.391596 7 Li s 69 -0.358387 5 Li s - 73 0.305855 5 Li s 131 -0.295363 7 Li s - 65 -0.263451 5 Li s 123 0.264443 7 Li s + 73 1.533882 5 Li s 131 -1.530436 7 Li s + 133 -0.695973 7 Li py 75 0.690976 5 Li py + 129 -0.525048 7 Li py 71 0.514962 5 Li py + 127 0.441813 7 Li s 69 -0.411846 5 Li s + 65 -0.267616 5 Li s 123 0.268206 7 Li s - Vector 24 Occ=0.000000D+00 E=-5.198091D-02 - MO Center= 1.2D-02, -2.1D+00, -8.3D-04, r^2= 4.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.162707D-02 + MO Center= 2.6D-04, -2.2D+00, -1.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.177990 1 Li s 73 -13.955571 5 Li s - 102 13.826388 6 Li s 131 -13.876741 7 Li s - 10 4.048745 1 Li s 98 3.991307 6 Li s - 69 -3.578746 5 Li s 127 -3.564885 7 Li s - 75 2.565704 5 Li py 133 2.546452 7 Li py + 14 13.984634 1 Li s 73 -13.848852 5 Li s + 102 13.822213 6 Li s 131 -13.780491 7 Li s + 10 4.026411 1 Li s 98 3.968535 6 Li s + 69 -3.588741 5 Li s 127 -3.574096 7 Li s + 75 2.529925 5 Li py 133 2.511505 7 Li py - Vector 25 Occ=0.000000D+00 E=-4.753869D-02 - MO Center= -8.4D-01, -1.3D+00, -8.2D-01, r^2= 5.0D+01 + Vector 25 Occ=0.000000D+00 E=-4.715013D-02 + MO Center= -6.3D-01, -1.4D+00, -6.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.458382 1 Li s 102 -7.938207 6 Li s - 150 3.047995 8 H s 43 -3.024913 3 H s - 10 2.524741 1 Li s 15 2.448086 1 Li px - 17 2.389374 1 Li pz 103 2.014828 6 Li px - 105 1.992798 6 Li pz 98 -1.557455 6 Li s + 14 8.865482 1 Li s 102 -6.499037 6 Li s + 150 3.205361 8 H s 43 -3.186263 3 H s + 10 2.735294 1 Li s 15 2.192026 1 Li px + 17 2.135812 1 Li pz 98 -1.848389 6 Li s + 103 1.841119 6 Li px 105 1.821840 6 Li pz - Vector 26 Occ=0.000000D+00 E=-4.691049D-02 - MO Center= 7.2D-01, 4.0D-01, 7.2D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.618339D-02 + MO Center= 5.2D-01, 4.1D-01, 5.2D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.022621 6 Li s 73 -3.524449 5 Li s - 131 -3.376537 7 Li s 98 2.124793 6 Li s - 14 1.843903 1 Li s 10 1.516474 1 Li s - 75 1.433924 5 Li py 133 1.422237 7 Li py - 103 -1.345975 6 Li px 105 -1.345563 6 Li pz + 102 4.993758 6 Li s 73 -4.210268 5 Li s + 131 -4.030383 7 Li s 14 3.228924 1 Li s + 98 2.362747 6 Li s 10 1.894481 1 Li s + 75 1.511392 5 Li py 69 -1.502319 5 Li s + 133 1.497227 7 Li py 127 -1.458854 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.585923D-02 - MO Center= -3.2D-03, 6.9D-01, -4.7D-03, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.520383D-02 + MO Center= -3.9D-03, 6.5D-01, -3.5D-03, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.085474 7 Li px 74 1.070646 5 Li px - 76 1.068242 5 Li pz 134 -1.039039 7 Li pz - 13 -0.272763 1 Li pz 11 0.270873 1 Li px - 101 0.270503 6 Li pz 99 -0.265902 6 Li px - 103 0.242296 6 Li px 15 -0.239168 1 Li px + 132 -1.051725 7 Li px 74 1.035907 5 Li px + 76 1.037001 5 Li pz 134 -1.013647 7 Li pz + 103 0.269222 6 Li px 15 -0.265326 1 Li px + 105 -0.259418 6 Li pz 13 -0.257996 1 Li pz + 17 0.254852 1 Li pz 101 0.253331 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.267051D-02 - MO Center= 1.0D-01, -1.6D+00, 8.4D-02, r^2= 5.2D+01 + Vector 28 Occ=0.000000D+00 E=-4.219216D-02 + MO Center= 9.1D-02, -1.5D+00, 8.3D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.674514 1 Li s 73 -35.697166 5 Li s - 131 -35.699434 7 Li s 102 35.403340 6 Li s - 10 8.813571 1 Li s 98 8.183084 6 Li s - 104 6.092809 6 Li py 16 5.970684 1 Li py - 69 -5.560860 5 Li s 127 -5.584723 7 Li s + 14 36.137266 1 Li s 73 -35.207942 5 Li s + 131 -35.151255 7 Li s 102 34.909768 6 Li s + 10 9.398835 1 Li s 98 8.729238 6 Li s + 104 6.038437 6 Li py 69 -5.997878 5 Li s + 127 -6.009925 7 Li s 16 5.910494 1 Li py - Vector 29 Occ=0.000000D+00 E=-4.135285D-02 - MO Center= -2.3D-02, -1.8D+00, -5.4D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.057705D-02 + MO Center= -2.5D-02, -1.7D+00, -4.9D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.008581 5 Li s 131 -37.190001 7 Li s - 69 7.439106 5 Li s 127 -7.475351 7 Li s - 134 4.866732 7 Li pz 74 -4.804479 5 Li px - 76 4.731520 5 Li pz 132 -4.709226 7 Li px - 33 3.567347 2 H s 53 -3.571537 4 H s + 131 -37.201504 7 Li s 73 36.882524 5 Li s + 127 -8.278450 7 Li s 69 8.207032 5 Li s + 134 4.774599 7 Li pz 74 -4.705068 5 Li px + 76 4.619211 5 Li pz 132 -4.620322 7 Li px + 53 -3.792480 4 H s 33 3.767674 2 H s - Vector 30 Occ=0.000000D+00 E=-4.035444D-02 - MO Center= -6.9D-02, 1.5D+00, -5.7D-02, r^2= 4.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.983976D-02 + MO Center= -6.0D-02, 1.4D+00, -4.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.124796 6 Li s 14 -20.471916 1 Li s - 150 -7.732691 8 H s 43 7.501697 3 H s - 98 7.293700 6 Li s 10 -6.198171 1 Li s - 73 -2.367388 5 Li s 131 -2.239168 7 Li s - 100 2.092878 6 Li py 103 -1.959840 6 Li px + 102 22.698188 6 Li s 14 -17.851376 1 Li s + 150 -7.933647 8 H s 98 7.772856 6 Li s + 43 7.685669 3 H s 10 -6.481022 1 Li s + 73 -2.528417 5 Li s 131 -2.268293 7 Li s + 100 2.163257 6 Li py 99 -1.820316 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.773967D-02 - MO Center= 7.2D-02, 1.7D+00, 7.1D-02, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.667898D-02 + MO Center= 7.1D-02, 1.7D+00, 6.2D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.768274 6 Li s 131 -6.728386 7 Li s - 73 -6.327591 5 Li s 98 5.757137 6 Li s - 10 5.542165 1 Li s 14 5.444558 1 Li s - 127 -4.255126 7 Li s 69 -4.132213 5 Li s - 100 1.865573 6 Li py 12 1.717243 1 Li py + 98 5.065339 6 Li s 10 4.900163 1 Li s + 127 -3.887804 7 Li s 69 -3.790500 5 Li s + 102 3.800869 6 Li s 131 -2.995440 7 Li s + 73 -2.741127 5 Li s 14 2.033708 1 Li s + 100 1.620684 6 Li py 12 1.502736 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.418987D-02 - MO Center= -1.1D-02, 1.0D-01, 2.8D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.349026D-02 + MO Center= -8.6D-03, -8.9D-02, 2.5D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.387590 7 Li s 73 17.113279 5 Li s - 69 8.652175 5 Li s 127 -8.683353 7 Li s - 133 4.385465 7 Li py 75 -4.344938 5 Li py - 130 2.402882 7 Li pz 70 -2.360541 5 Li px - 72 2.315539 5 Li pz 128 -2.304656 7 Li px + 131 -14.729375 7 Li s 73 14.459498 5 Li s + 69 8.131464 5 Li s 127 -8.160505 7 Li s + 133 4.034972 7 Li py 75 -3.994101 5 Li py + 130 2.234241 7 Li pz 70 -2.195818 5 Li px + 72 2.153573 5 Li pz 128 -2.143573 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.097992D-02 - MO Center= 1.8D-02, 9.9D-01, 2.1D-02, r^2= 8.2D+01 + Vector 33 Occ=0.000000D+00 E=-3.010286D-02 + MO Center= 9.4D-03, 1.1D+00, 1.2D-02, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 81.308386 1 Li s 102 -81.289093 6 Li s - 15 9.156752 1 Li px 17 9.066798 1 Li pz - 103 8.944415 6 Li px 105 8.825593 6 Li pz - 104 -6.326937 6 Li py 16 5.723262 1 Li py - 150 -4.904581 8 H s 43 4.784804 3 H s + 14 82.773296 1 Li s 102 -82.840480 6 Li s + 15 9.314664 1 Li px 17 9.224702 1 Li pz + 103 9.106600 6 Li px 105 8.980668 6 Li pz + 104 -6.403824 6 Li py 16 5.779169 1 Li py + 150 -4.523274 8 H s 43 4.421649 3 H s - Vector 34 Occ=0.000000D+00 E=-2.418156D-02 - MO Center= 4.6D-02, 1.1D+00, -2.9D-03, r^2= 7.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.311189D-02 + MO Center= 3.3D-02, 7.4D-01, 8.8D-03, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.825107 5 Li s 127 4.780296 7 Li s - 14 2.369717 1 Li s 73 -1.930882 5 Li s - 53 -1.708780 4 H s 33 -1.687175 2 H s - 43 -1.643261 3 H s 98 -1.589952 6 Li s - 102 1.552778 6 Li s 10 -1.544325 1 Li s + 69 4.289844 5 Li s 127 4.298908 7 Li s + 33 -1.857115 2 H s 53 -1.860651 4 H s + 43 -1.541171 3 H s 150 -1.461009 8 H s + 71 -1.317912 5 Li py 129 -1.302302 7 Li py + 130 -1.280848 7 Li pz 103 1.267717 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.349316D-02 - MO Center= -3.3D-02, -1.4D+00, -6.2D-02, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.216100D-02 + MO Center= -6.1D-02, -1.5D+00, -6.9D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.201258 5 Li s 131 -8.000662 7 Li s - 76 4.350451 5 Li pz 132 -4.279950 7 Li px - 74 -4.132641 5 Li px 134 4.134993 7 Li pz - 127 -4.099956 7 Li s 69 3.982497 5 Li s - 133 -3.160778 7 Li py 75 3.078671 5 Li py + 127 -4.668070 7 Li s 69 4.595914 5 Li s + 133 -4.562061 7 Li py 75 4.513423 5 Li py + 17 -3.610612 1 Li pz 15 3.493405 1 Li px + 105 -3.392000 6 Li pz 103 3.293148 6 Li px + 76 3.120509 5 Li pz 132 -3.076564 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.218467D-02 - MO Center= 1.1D-01, -2.0D-01, 1.1D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.115602D-02 + MO Center= 7.5D-02, -2.0D-01, 6.9D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.015287 1 Li pz 15 -6.354647 1 Li px - 103 6.244711 6 Li px 105 -5.776944 6 Li pz - 74 -5.387190 5 Li px 134 5.107669 7 Li pz - 73 4.470208 5 Li s 131 -4.448541 7 Li s - 76 -4.154315 5 Li pz 132 4.006434 7 Li px + 17 -6.650717 1 Li pz 103 -6.465036 6 Li px + 105 6.199260 6 Li pz 15 6.162606 1 Li px + 74 5.020831 5 Li px 134 -4.839649 7 Li pz + 76 4.443671 5 Li pz 132 -4.399257 7 Li px + 131 1.423887 7 Li s 73 -1.407861 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.202602D-02 - MO Center= -2.2D-02, 3.5D+00, -4.6D-02, r^2= 8.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.081281D-02 + MO Center= 7.2D-02, 3.7D+00, -3.0D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.513321 5 Li s 131 -51.486002 7 Li s - 75 -7.688934 5 Li py 133 7.488519 7 Li py - 76 6.710347 5 Li pz 132 -6.690492 7 Li px - 74 -6.211054 5 Li px 134 6.076621 7 Li pz - 69 -5.151196 5 Li s 105 5.119778 6 Li pz + 73 53.758920 5 Li s 131 -52.515131 7 Li s + 74 -7.227422 5 Li px 76 7.184149 5 Li pz + 132 -7.157971 7 Li px 75 -7.078781 5 Li py + 134 7.029425 7 Li pz 133 6.832748 7 Li py + 105 4.283400 6 Li pz 69 -4.236006 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.182746D-02 - MO Center= -1.9D-02, -1.4D+00, -2.0D-02, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.065886D-02 + MO Center= -2.0D-02, -1.4D+00, -2.0D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.774281 6 Li s 14 15.494691 1 Li s - 16 -7.619756 1 Li py 104 7.032308 6 Li py - 105 5.880163 6 Li pz 15 5.803766 1 Li px - 103 5.668320 6 Li px 17 4.987505 1 Li pz - 134 -3.699926 7 Li pz 132 -3.235224 7 Li px + 102 -17.588961 6 Li s 14 16.382117 1 Li s + 16 -7.577134 1 Li py 104 6.992465 6 Li py + 103 5.861495 6 Li px 105 5.882887 6 Li pz + 15 5.811650 1 Li px 17 5.187559 1 Li pz + 134 -3.641287 7 Li pz 76 -3.275756 5 Li pz - Vector 39 Occ=0.000000D+00 E=-2.070371D-02 - MO Center= -1.1D-01, -1.2D+00, -8.3D-03, r^2= 8.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.972978D-02 + MO Center= -1.2D-01, -8.4D-01, 1.3D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.414739 1 Li s 131 -47.414930 7 Li s - 73 -45.844543 5 Li s 102 44.730355 6 Li s - 98 -8.165517 6 Li s 104 7.937502 6 Li py - 10 -7.799996 1 Li s 16 7.647667 1 Li py - 133 6.815343 7 Li py 75 6.672044 5 Li py + 14 49.223536 1 Li s 131 -48.090285 7 Li s + 73 -46.337364 5 Li s 102 45.142118 6 Li s + 98 -7.981574 6 Li s 104 7.973132 6 Li py + 16 7.723759 1 Li py 10 -7.535693 1 Li s + 133 6.957732 7 Li py 75 6.801743 5 Li py - Vector 40 Occ=0.000000D+00 E=-1.496853D-02 - MO Center= -1.6D-02, -6.1D-01, -8.5D-03, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.453448D-02 + MO Center= -1.2D-02, -6.1D-01, -4.2D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -115.812822 6 Li s 14 115.120516 1 Li s - 10 18.060061 1 Li s 98 -17.864301 6 Li s - 15 14.005917 1 Li px 17 13.773069 1 Li pz - 103 13.755957 6 Li px 105 13.527342 6 Li pz - 104 -8.085403 6 Li py 16 6.985197 1 Li py + 102 -115.237735 6 Li s 14 114.312595 1 Li s + 10 18.051884 1 Li s 98 -17.821992 6 Li s + 15 13.918279 1 Li px 17 13.685149 1 Li pz + 103 13.687526 6 Li px 105 13.459551 6 Li pz + 104 -8.083849 6 Li py 16 6.949380 1 Li py - Vector 41 Occ=0.000000D+00 E=-5.494941D-03 - MO Center= -4.4D-02, -1.5D+00, -4.2D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-4.832553D-03 + MO Center= -4.3D-02, -1.5D+00, -4.1D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.044937 6 Li s 131 -23.322953 7 Li s - 73 -23.118063 5 Li s 14 20.903003 1 Li s - 75 4.106336 5 Li py 133 4.123698 7 Li py - 69 -3.483421 5 Li s 127 -3.483148 7 Li s - 104 3.138784 6 Li py 103 -2.840334 6 Li px + 102 26.051135 6 Li s 131 -23.259947 7 Li s + 73 -23.073755 5 Li s 14 20.800573 1 Li s + 75 4.108415 5 Li py 133 4.124188 7 Li py + 69 -3.543745 5 Li s 127 -3.545466 7 Li s + 104 3.126812 6 Li py 103 -2.860627 6 Li px - Vector 42 Occ=0.000000D+00 E=-1.326515D-04 - MO Center= 7.9D-05, -2.8D-01, -2.3D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 3.833129D-04 + MO Center= -4.0D-04, -2.9D-01, -3.7D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.088050 1 Li px 105 1.087658 6 Li pz - 17 -1.067293 1 Li pz 103 -1.063854 6 Li px - 101 -0.946562 6 Li pz 13 0.939353 1 Li pz - 99 0.939356 6 Li px 11 -0.928155 1 Li px - 128 -0.705316 7 Li px 72 0.695219 5 Li pz + 105 1.117770 6 Li pz 15 1.111609 1 Li px + 17 -1.093787 1 Li pz 103 -1.092251 6 Li px + 101 -0.950978 6 Li pz 13 0.943551 1 Li pz + 99 0.942334 6 Li px 11 -0.932361 1 Li px + 128 -0.702130 7 Li px 72 0.691828 5 Li pz - Vector 43 Occ=0.000000D+00 E= 5.315642D-03 - MO Center= 3.2D-02, 9.4D-01, 2.1D-03, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 5.794726D-03 + MO Center= 3.3D-02, 9.3D-01, 4.6D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -27.140728 5 Li s 102 26.526304 6 Li s - 131 -26.489022 7 Li s 14 25.680756 1 Li s - 75 4.433942 5 Li py 133 4.358572 7 Li py - 104 3.374211 6 Li py 16 3.273937 1 Li py - 74 2.709694 5 Li px 134 2.667752 7 Li pz + 73 -26.976532 5 Li s 131 -26.365403 7 Li s + 102 26.192916 6 Li s 14 25.697595 1 Li s + 75 4.422029 5 Li py 133 4.351283 7 Li py + 104 3.331736 6 Li py 16 3.247146 1 Li py + 74 2.695591 5 Li px 134 2.658007 7 Li pz - Vector 44 Occ=0.000000D+00 E= 7.897259D-03 - MO Center= -1.3D-02, -7.4D-01, -1.5D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 8.207260D-03 + MO Center= -8.5D-03, -7.4D-01, -1.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 64.220633 1 Li s 102 -62.601405 6 Li s - 10 23.768374 1 Li s 98 -23.804203 6 Li s - 11 6.425784 1 Li px 13 6.392342 1 Li pz - 99 6.353327 6 Li px 15 6.259599 1 Li px - 17 6.274454 1 Li pz 101 6.288096 6 Li pz + 14 63.059687 1 Li s 102 -61.531278 6 Li s + 10 23.856222 1 Li s 98 -23.894661 6 Li s + 11 6.432118 1 Li px 13 6.397225 1 Li pz + 99 6.362175 6 Li px 101 6.295105 6 Li pz + 15 6.109388 1 Li px 17 6.119072 1 Li pz - Vector 45 Occ=0.000000D+00 E= 1.051086D-02 - MO Center= -5.5D-03, 1.0D+00, 1.4D-02, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.094296D-02 + MO Center= -4.0D-03, 1.0D+00, 1.3D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -50.397440 7 Li s 73 49.871132 5 Li s - 134 6.920107 7 Li pz 74 -6.837853 5 Li px - 132 -6.757555 7 Li px 76 6.720667 5 Li pz - 33 -5.366449 2 H s 53 5.340100 4 H s - 133 3.839715 7 Li py 75 -3.816261 5 Li py + 131 -50.495382 7 Li s 73 49.972836 5 Li s + 134 6.957972 7 Li pz 74 -6.871486 5 Li px + 76 6.760588 5 Li pz 132 -6.791926 7 Li px + 33 -5.396459 2 H s 53 5.373497 4 H s + 133 3.810992 7 Li py 75 -3.788741 5 Li py - Vector 46 Occ=0.000000D+00 E= 1.397446D-02 - MO Center= -4.4D-03, -1.1D+00, -1.5D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.430753D-02 + MO Center= -5.6D-03, -1.1D+00, -1.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.543306 6 Li s 14 30.041266 1 Li s - 131 -29.556291 7 Li s 73 -29.171372 5 Li s - 69 -13.724198 5 Li s 127 -13.761524 7 Li s - 33 6.865134 2 H s 53 6.881903 4 H s - 104 5.878725 6 Li py 16 5.544571 1 Li py + 102 31.480224 6 Li s 14 30.047102 1 Li s + 131 -29.527859 7 Li s 73 -29.162791 5 Li s + 69 -13.750357 5 Li s 127 -13.787767 7 Li s + 33 6.865445 2 H s 53 6.880083 4 H s + 104 5.867647 6 Li py 16 5.543429 1 Li py - Vector 47 Occ=0.000000D+00 E= 2.325147D-02 - MO Center= 4.8D-02, 8.1D-01, -3.4D-03, r^2= 3.1D+01 + Vector 47 Occ=0.000000D+00 E= 2.357938D-02 + MO Center= 4.8D-02, 8.0D-01, -3.0D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.290940 7 Li s 73 26.107255 5 Li s - 69 4.938873 5 Li s 127 -4.913356 7 Li s - 75 -4.728325 5 Li py 133 4.733926 7 Li py - 53 4.306018 4 H s 33 -4.247522 2 H s - 17 2.758519 1 Li pz 72 2.763858 5 Li pz + 131 -25.940492 7 Li s 73 25.765509 5 Li s + 69 5.011935 5 Li s 127 -4.992129 7 Li s + 75 -4.735459 5 Li py 133 4.740184 7 Li py + 53 4.335313 4 H s 33 -4.278008 2 H s + 72 2.774201 5 Li pz 17 2.755237 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.852329D-02 - MO Center= -3.8D-01, 3.0D-01, -3.2D-01, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 2.878277D-02 + MO Center= -3.3D-01, -2.6D-01, -3.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.185806 1 Li s 102 -31.583517 6 Li s - 10 -12.542668 1 Li s 98 5.525473 6 Li s - 131 -4.596881 7 Li s 15 4.482234 1 Li px - 17 4.479574 1 Li pz 73 -4.192660 5 Li s - 150 3.755760 8 H s 33 -3.630915 2 H s + 14 77.302984 1 Li s 102 -73.045937 6 Li s + 10 -19.884693 1 Li s 98 16.806327 6 Li s + 15 8.564890 1 Li px 17 8.490637 1 Li pz + 103 8.030570 6 Li px 105 7.913769 6 Li pz + 16 5.031875 1 Li py 104 -4.755461 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.868776D-02 - MO Center= 3.6D-01, -2.5D-01, 3.6D-01, r^2= 4.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.896665D-02 + MO Center= 3.1D-01, 2.9D-01, 3.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -74.896967 6 Li s 14 69.435083 1 Li s - 98 19.768537 6 Li s 10 -16.075057 1 Li s - 103 8.145153 6 Li px 105 7.991222 6 Li pz - 15 7.808493 1 Li px 17 7.702251 1 Li pz - 104 -5.504378 6 Li py 16 3.905904 1 Li py + 102 37.518230 6 Li s 14 -26.008186 1 Li s + 98 -11.579965 6 Li s 131 -5.475638 7 Li s + 73 -5.179686 5 Li s 103 -3.987777 6 Li px + 10 3.930138 1 Li s 43 3.881754 3 H s + 105 -3.878393 6 Li pz 33 -3.690661 2 H s - Vector 50 Occ=0.000000D+00 E= 2.986759D-02 - MO Center= -2.3D-02, -8.0D-01, -1.9D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.998497D-02 + MO Center= -2.4D-02, -8.0D-01, -1.8D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.602670 7 Li s 73 26.381506 5 Li s - 127 7.885533 7 Li s 69 -7.802440 5 Li s - 33 5.946613 2 H s 53 -5.946916 4 H s - 75 -3.454299 5 Li py 133 3.459513 7 Li py - 134 2.899743 7 Li pz 74 -2.792077 5 Li px + 131 -27.403777 7 Li s 73 27.184009 5 Li s + 127 7.854974 7 Li s 69 -7.776849 5 Li s + 33 5.880364 2 H s 53 -5.874998 4 H s + 75 -3.558970 5 Li py 133 3.562839 7 Li py + 134 2.991461 7 Li pz 74 -2.877735 5 Li px - Vector 51 Occ=0.000000D+00 E= 4.357582D-02 - MO Center= 2.6D-02, 1.3D+00, 2.7D-02, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 4.379644D-02 + MO Center= 2.6D-02, 1.3D+00, 2.8D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.906985 1 Li s 73 -29.477073 5 Li s - 131 -29.529138 7 Li s 102 28.881115 6 Li s - 69 24.956245 5 Li s 127 25.075656 7 Li s - 10 -17.474698 1 Li s 98 -17.220446 6 Li s - 43 -12.678521 3 H s 150 -11.790519 8 H s + 14 30.103484 1 Li s 73 -29.672928 5 Li s + 131 -29.721569 7 Li s 102 29.056091 6 Li s + 69 24.939894 5 Li s 127 25.059997 7 Li s + 10 -17.456767 1 Li s 98 -17.198434 6 Li s + 43 -12.734203 3 H s 150 -11.841312 8 H s - Vector 52 Occ=0.000000D+00 E= 5.049350D-02 + Vector 52 Occ=0.000000D+00 E= 5.053650D-02 MO Center= -1.1D-02, -3.9D-01, -7.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.298384 6 Li s 131 -10.755799 7 Li s - 73 -10.647447 5 Li s 14 10.553749 1 Li s - 33 -7.191100 2 H s 53 -7.163159 4 H s - 67 -2.567306 5 Li py 125 -2.579472 7 Li py - 104 1.963622 6 Li py 16 1.831911 1 Li py + 102 11.643050 6 Li s 131 -11.102072 7 Li s + 73 -10.991052 5 Li s 14 10.896573 1 Li s + 33 -7.166637 2 H s 53 -7.139113 4 H s + 67 -2.562294 5 Li py 125 -2.574336 7 Li py + 104 2.018775 6 Li py 16 1.884597 1 Li py - Vector 53 Occ=0.000000D+00 E= 5.716310D-02 - MO Center= 9.7D-02, 2.9D-01, -1.1D-01, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 5.729933D-02 + MO Center= 9.8D-02, 2.9D-01, -1.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.859609 1 Li pz 103 2.855582 6 Li px - 14 2.333297 1 Li s 102 -2.290740 6 Li s - 13 -2.271701 1 Li pz 105 -2.278174 6 Li pz - 99 -2.251997 6 Li px 15 -2.168658 1 Li px - 101 2.137313 6 Li pz 11 2.114123 1 Li px + 17 2.892578 1 Li pz 103 2.888625 6 Li px + 14 2.352748 1 Li s 102 -2.308347 6 Li s + 105 -2.305415 6 Li pz 13 -2.275853 1 Li pz + 99 -2.255856 6 Li px 15 -2.194407 1 Li px + 101 2.139846 6 Li pz 11 2.116456 1 Li px - Vector 54 Occ=0.000000D+00 E= 5.881543D-02 - MO Center= -1.3D-01, 5.9D-01, 8.8D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.891849D-02 + MO Center= -1.3D-01, 5.9D-01, 8.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.502723 1 Li s 102 -36.125817 6 Li s - 43 7.264669 3 H s 150 -6.943357 8 H s - 15 5.248056 1 Li px 105 5.057149 6 Li pz - 17 4.862780 1 Li pz 103 4.848752 6 Li px - 98 3.169373 6 Li s 10 -2.742297 1 Li s + 14 36.502608 1 Li s 102 -36.106087 6 Li s + 43 7.273391 3 H s 150 -6.956344 8 H s + 15 5.257462 1 Li px 105 5.065895 6 Li pz + 17 4.865744 1 Li pz 103 4.851110 6 Li px + 98 3.167587 6 Li s 10 -2.746350 1 Li s - Vector 55 Occ=0.000000D+00 E= 6.547408D-02 - MO Center= -1.6D-02, -1.2D+00, -2.0D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.560833D-02 + MO Center= -1.6D-02, -1.2D+00, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -3.636481 1 Li s 16 -3.525211 1 Li py - 102 3.442534 6 Li s 104 3.428329 6 Li py - 12 3.396094 1 Li py 100 -3.344429 6 Li py - 43 -2.732513 3 H s 150 2.717189 8 H s - 74 -1.442440 5 Li px 8 -1.433401 1 Li py + 16 -3.557258 1 Li py 14 -3.452392 1 Li s + 104 3.456430 6 Li py 12 3.401427 1 Li py + 100 -3.349116 6 Li py 102 3.252292 6 Li s + 43 -2.715779 3 H s 150 2.702927 8 H s + 74 -1.456136 5 Li px 132 -1.451100 7 Li px - Vector 56 Occ=0.000000D+00 E= 6.821904D-02 - MO Center= -1.8D-02, -1.3D+00, -2.1D-02, r^2= 1.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.837386D-02 + MO Center= -1.7D-02, -1.3D+00, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.509270 7 Li s 73 11.368472 5 Li s - 127 -4.288725 7 Li s 69 4.143104 5 Li s - 134 2.401923 7 Li pz 76 2.375007 5 Li pz - 74 -2.337293 5 Li px 132 -2.339293 7 Li px - 129 2.009135 7 Li py 71 -1.982661 5 Li py + 131 -11.504329 7 Li s 73 11.367308 5 Li s + 127 -4.346347 7 Li s 69 4.199580 5 Li s + 134 2.414461 7 Li pz 76 2.388739 5 Li pz + 74 -2.349883 5 Li px 132 -2.352300 7 Li px + 129 2.026122 7 Li py 71 -1.999657 5 Li py - Vector 57 Occ=0.000000D+00 E= 8.360092D-02 - MO Center= 8.9D-03, 7.2D-01, 1.1D-02, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 8.371235D-02 + MO Center= 9.0D-03, 7.2D-01, 1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.586646 5 Li s 131 -14.657283 7 Li s - 127 8.178869 7 Li s 69 -8.059333 5 Li s - 33 -4.142851 2 H s 53 4.145167 4 H s - 71 2.523214 5 Li py 129 -2.520368 7 Li py - 134 2.111190 7 Li pz 32 2.099206 2 H s + 73 14.809709 5 Li s 131 -14.880052 7 Li s + 127 8.156615 7 Li s 69 -8.038397 5 Li s + 33 -4.153703 2 H s 53 4.156202 4 H s + 71 2.516658 5 Li py 129 -2.513558 7 Li py + 134 2.147072 7 Li pz 32 2.101197 2 H s - Vector 58 Occ=0.000000D+00 E= 9.805643D-02 - MO Center= 3.5D-02, -6.6D-02, 3.6D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 9.809538D-02 + MO Center= 3.4D-02, -6.6D-02, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.253450 2 H s 53 7.273446 4 H s - 69 -6.828574 5 Li s 127 -6.795883 7 Li s - 14 6.535016 1 Li s 150 5.827639 8 H s - 43 5.730926 3 H s 73 -4.562398 5 Li s - 131 -4.528709 7 Li s 123 -4.058537 7 Li s + 33 7.259452 2 H s 53 7.279383 4 H s + 69 -6.813784 5 Li s 127 -6.780885 7 Li s + 14 6.501661 1 Li s 150 5.812323 8 H s + 43 5.724454 3 H s 73 -4.620804 5 Li s + 131 -4.587265 7 Li s 123 -4.050261 7 Li s - Vector 59 Occ=0.000000D+00 E= 9.958297D-02 - MO Center= -2.2D-02, -3.2D-02, -2.0D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 9.973015D-02 + MO Center= -2.1D-02, -2.9D-02, -1.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -57.038559 6 Li s 14 56.600984 1 Li s - 10 17.387387 1 Li s 98 -17.279863 6 Li s - 15 6.334422 1 Li px 17 6.261178 1 Li pz - 103 6.260854 6 Li px 105 6.159369 6 Li pz - 11 4.744211 1 Li px 13 4.690092 1 Li pz + 102 -57.155314 6 Li s 14 56.733194 1 Li s + 10 17.427261 1 Li s 98 -17.324882 6 Li s + 15 6.347523 1 Li px 17 6.274119 1 Li pz + 103 6.270931 6 Li px 105 6.169495 6 Li pz + 11 4.752478 1 Li px 13 4.698322 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.192231D-01 + Vector 60 Occ=0.000000D+00 E= 1.193112D-01 MO Center= -1.5D-02, -1.0D-01, -1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.070666 6 Li s 131 -9.352025 7 Li s - 73 -9.231334 5 Li s 14 8.841164 1 Li s - 127 -4.576038 7 Li s 69 -4.553094 5 Li s - 33 4.144094 2 H s 53 4.140122 4 H s - 123 3.847956 7 Li s 65 3.813753 5 Li s + 102 10.071869 6 Li s 131 -9.350344 7 Li s + 73 -9.228730 5 Li s 14 8.835122 1 Li s + 127 -4.583892 7 Li s 69 -4.561008 5 Li s + 33 4.138284 2 H s 53 4.134301 4 H s + 123 3.844905 7 Li s 65 3.810727 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.456157D-01 - MO Center= -8.4D-03, -7.2D-01, -1.1D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.456846D-01 + MO Center= -8.4D-03, -7.3D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.005574 6 Li s 69 -10.654317 5 Li s - 127 -10.695682 7 Li s 14 10.487154 1 Li s - 131 -10.399372 7 Li s 73 -10.319839 5 Li s - 98 6.730737 6 Li s 10 6.568890 1 Li s - 43 4.028206 3 H s 150 3.677839 8 H s + 102 11.039237 6 Li s 69 -10.667641 5 Li s + 127 -10.709103 7 Li s 14 10.525070 1 Li s + 131 -10.434273 7 Li s 73 -10.354254 5 Li s + 98 6.736796 6 Li s 10 6.574987 1 Li s + 43 4.030824 3 H s 150 3.680121 8 H s - Vector 62 Occ=0.000000D+00 E= 1.646183D-01 - MO Center= 9.7D-03, 4.0D-01, 2.4D-03, r^2= 1.1D+01 + Vector 62 Occ=0.000000D+00 E= 1.646211D-01 + MO Center= 9.8D-03, 4.0D-01, 2.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 1.032317 5 Li dxy 142 -1.010951 7 Li dxy - 145 -1.008951 7 Li dyz 87 0.994187 5 Li dyz - 97 -0.698073 6 Li pz 7 -0.677217 1 Li px - 9 0.659307 1 Li pz 95 0.657111 6 Li px - 101 0.359154 6 Li pz 11 0.347082 1 Li px + 84 1.032225 5 Li dxy 142 -1.010844 7 Li dxy + 145 -1.008878 7 Li dyz 87 0.994074 5 Li dyz + 97 -0.697910 6 Li pz 7 -0.677057 1 Li px + 9 0.659218 1 Li pz 95 0.657003 6 Li px + 101 0.359448 6 Li pz 11 0.347370 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.789931D-01 + Vector 63 Occ=0.000000D+00 E= 1.789973D-01 MO Center= 1.4D-02, 5.8D-01, 5.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.447014 5 Li s 131 -6.421034 7 Li s - 53 4.571783 4 H s 33 -4.542998 2 H s - 32 -1.860257 2 H s 52 1.865997 4 H s - 65 -1.281566 5 Li s 123 1.231035 7 Li s - 67 1.085082 5 Li py 69 -1.081406 5 Li s + 73 6.457318 5 Li s 131 -6.431354 7 Li s + 53 4.570415 4 H s 33 -4.541677 2 H s + 32 -1.859199 2 H s 52 1.864883 4 H s + 65 -1.279286 5 Li s 123 1.229032 7 Li s + 67 1.083035 5 Li py 69 -1.080982 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.894188D-01 + Vector 64 Occ=0.000000D+00 E= 1.894614D-01 MO Center= -2.4D-02, -6.6D-01, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.108475 1 Li s 102 -34.973166 6 Li s - 6 -7.191758 1 Li s 94 7.220566 6 Li s - 7 -5.032153 1 Li px 95 -5.005555 6 Li px - 9 -4.921336 1 Li pz 97 -4.918078 6 Li pz - 15 3.659875 1 Li px 17 3.635955 1 Li pz + 14 35.135872 1 Li s 102 -35.001597 6 Li s + 6 -7.179134 1 Li s 94 7.208823 6 Li s + 7 -5.023807 1 Li px 95 -4.997573 6 Li px + 9 -4.912821 1 Li pz 97 -4.910567 6 Li pz + 15 3.661326 1 Li px 17 3.637417 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.921099D-01 + Vector 65 Occ=0.000000D+00 E= 1.921209D-01 MO Center= -2.0D-02, -2.9D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.012803 1 Li pz 95 -1.011065 6 Li px - 7 0.927110 1 Li px 97 0.877793 6 Li pz - 141 -0.614151 7 Li dxx 83 -0.607592 5 Li dxx - 88 0.601412 5 Li dzz 99 0.600766 6 Li px - 146 0.590064 7 Li dzz 13 0.567450 1 Li pz + 9 -1.013920 1 Li pz 95 -1.011691 6 Li px + 7 0.926649 1 Li px 97 0.877604 6 Li pz + 141 -0.613875 7 Li dxx 83 -0.607414 5 Li dxx + 88 0.601291 5 Li dzz 99 0.601546 6 Li px + 146 0.590029 7 Li dzz 13 0.568274 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.990748D-01 + Vector 66 Occ=0.000000D+00 E= 1.991780D-01 MO Center= 8.2D-03, 3.2D-01, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.240992 6 Li s 131 -14.256086 7 Li s - 73 -14.142753 5 Li s 14 13.698646 1 Li s - 123 7.733486 7 Li s 65 7.683362 5 Li s - 127 6.813812 7 Li s 69 6.779580 5 Li s - 43 -4.853757 3 H s 126 -4.697820 7 Li pz + 102 14.293284 6 Li s 131 -14.316193 7 Li s + 73 -14.202761 5 Li s 14 13.765630 1 Li s + 123 7.736431 7 Li s 65 7.686248 5 Li s + 127 6.810493 7 Li s 69 6.776160 5 Li s + 43 -4.856844 3 H s 126 -4.700123 7 Li pz - Vector 67 Occ=0.000000D+00 E= 2.053090D-01 + Vector 67 Occ=0.000000D+00 E= 2.053342D-01 MO Center= 1.0D-02, -3.2D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.625812 7 Li s 73 11.357738 5 Li s - 33 -5.366070 2 H s 53 5.372151 4 H s - 52 2.327542 4 H s 32 -2.296550 2 H s - 123 2.209878 7 Li s 65 -2.098029 5 Li s - 125 -1.948436 7 Li py 67 1.913098 5 Li py + 131 -11.631694 7 Li s 73 11.362542 5 Li s + 33 -5.368682 2 H s 53 5.374694 4 H s + 52 2.327420 4 H s 32 -2.296660 2 H s + 123 2.205399 7 Li s 65 -2.093185 5 Li s + 125 -1.943775 7 Li py 67 1.908181 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.164948D-01 + Vector 68 Occ=0.000000D+00 E= 2.165375D-01 MO Center= -7.2D-02, -1.0D+00, -7.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.810957 1 Li s 102 -37.397045 6 Li s - 6 -9.491143 1 Li s 94 9.197794 6 Li s - 7 -6.117451 1 Li px 9 -6.032881 1 Li pz - 95 -5.828184 6 Li px 97 -5.702305 6 Li pz - 15 4.042819 1 Li px 17 3.981063 1 Li pz + 14 37.940865 1 Li s 102 -37.524302 6 Li s + 6 -9.503466 1 Li s 94 9.209620 6 Li s + 7 -6.125627 1 Li px 9 -6.040910 1 Li pz + 95 -5.835947 6 Li px 97 -5.709894 6 Li pz + 15 4.055594 1 Li px 17 3.993550 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.247486D-01 + Vector 69 Occ=0.000000D+00 E= 2.247632D-01 MO Center= 4.6D-02, -1.2D-01, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.380719 2 H s 52 7.330307 4 H s - 98 -6.093742 6 Li s 10 -5.711192 1 Li s - 102 5.411652 6 Li s 69 4.404872 5 Li s - 127 4.317654 7 Li s 131 -4.190144 7 Li s - 33 4.029810 2 H s 53 4.025292 4 H s + 32 7.380569 2 H s 52 7.330459 4 H s + 98 -6.095265 6 Li s 10 -5.713305 1 Li s + 102 5.428110 6 Li s 69 4.408091 5 Li s + 127 4.321269 7 Li s 131 -4.201773 7 Li s + 33 4.028882 2 H s 53 4.024615 4 H s - Vector 70 Occ=0.000000D+00 E= 2.334235D-01 - MO Center= 1.7D-02, 5.5D-01, -3.0D-04, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.334826D-01 + MO Center= 1.7D-02, 5.5D-01, -3.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.998489 5 Li s 131 -15.005377 7 Li s - 127 -4.804258 7 Li s 69 4.754312 5 Li s - 125 -2.138897 7 Li py 67 2.082847 5 Li py - 97 -2.086600 6 Li pz 95 1.996552 6 Li px - 7 1.965299 1 Li px 9 -1.972591 1 Li pz + 73 15.009307 5 Li s 131 -15.016206 7 Li s + 127 -4.813309 7 Li s 69 4.763869 5 Li s + 125 -2.135333 7 Li py 67 2.079615 5 Li py + 97 -2.082277 6 Li pz 95 1.992587 6 Li px + 7 1.960964 1 Li px 9 -1.968539 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.431624D-01 - MO Center= 6.0D-03, -9.6D-02, 1.3D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 2.431791D-01 + MO Center= 6.0D-03, -9.5D-02, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.705432 5 Li s 127 9.730485 7 Li s - 10 -5.351246 1 Li s 98 -5.273246 6 Li s - 43 -4.497114 3 H s 150 -4.060226 8 H s - 42 -2.298136 3 H s 65 2.219959 5 Li s - 123 2.221021 7 Li s 149 -2.204807 8 H s + 69 9.702463 5 Li s 127 9.727334 7 Li s + 10 -5.348913 1 Li s 98 -5.270734 6 Li s + 43 -4.496671 3 H s 150 -4.060066 8 H s + 42 -2.294363 3 H s 65 2.213990 5 Li s + 123 2.215062 7 Li s 149 -2.201352 8 H s - Vector 72 Occ=0.000000D+00 E= 2.464220D-01 - MO Center= 1.1D-03, -6.0D-01, -5.3D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.464383D-01 + MO Center= 1.2D-03, -6.0D-01, -5.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.191498 1 Li dxx 29 -1.181934 1 Li dzz - 112 1.138847 6 Li dxx 117 -1.131914 6 Li dzz - 131 -0.716011 7 Li s 73 0.631716 5 Li s - 9 -0.526828 1 Li pz 141 0.522403 7 Li dxx - 88 -0.510154 5 Li dzz 7 0.502808 1 Li px + 24 1.191369 1 Li dxx 29 -1.181841 1 Li dzz + 112 1.138775 6 Li dxx 117 -1.131869 6 Li dzz + 131 -0.717970 7 Li s 73 0.633234 5 Li s + 9 -0.526441 1 Li pz 141 0.522630 7 Li dxx + 88 -0.510347 5 Li dzz 7 0.502265 1 Li px - Vector 73 Occ=0.000000D+00 E= 2.534592D-01 + Vector 73 Occ=0.000000D+00 E= 2.534878D-01 MO Center= -2.7D-02, 6.7D-02, -2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.596084 1 Li s 127 5.355522 7 Li s - 69 5.295408 5 Li s 73 -5.137060 5 Li s - 131 -5.060453 7 Li s 65 4.224400 5 Li s - 123 4.240168 7 Li s 102 4.160570 6 Li s - 53 -3.486610 4 H s 33 -3.443731 2 H s + 14 5.635699 1 Li s 127 5.370033 7 Li s + 69 5.309146 5 Li s 73 -5.171907 5 Li s + 131 -5.097221 7 Li s 65 4.230392 5 Li s + 123 4.246893 7 Li s 102 4.191440 6 Li s + 53 -3.488472 4 H s 33 -3.445219 2 H s - Vector 74 Occ=0.000000D+00 E= 2.578551D-01 - MO Center= 8.4D-03, 8.1D-01, 2.6D-03, r^2= 1.7D+01 + Vector 74 Occ=0.000000D+00 E= 2.579132D-01 + MO Center= 8.5D-03, 8.1D-01, 2.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.375085 5 Li s 131 -17.452291 7 Li s - 65 -5.510875 5 Li s 123 5.471990 7 Li s - 67 5.047954 5 Li py 125 -5.053233 7 Li py - 69 -3.952812 5 Li s 126 -3.945027 7 Li pz - 66 3.917704 5 Li px 127 3.877898 7 Li s + 73 17.443845 5 Li s 131 -17.519857 7 Li s + 65 -5.514766 5 Li s 123 5.475070 7 Li s + 67 5.051446 5 Li py 125 -5.056422 7 Li py + 69 -3.946126 5 Li s 126 -3.947337 7 Li pz + 66 3.920463 5 Li px 127 3.870138 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.641631D-01 - MO Center= 3.1D-02, 1.8D-01, 3.6D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.641698D-01 + MO Center= 3.1D-02, 1.8D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.682692 6 Li s 14 14.037909 1 Li s - 150 3.685346 8 H s 43 -3.579400 3 H s - 94 3.556707 6 Li s 6 -3.168758 1 Li s - 95 -2.745888 6 Li px 97 -2.676753 6 Li pz - 98 2.634701 6 Li s 7 -2.542076 1 Li px + 102 -14.726082 6 Li s 14 14.076656 1 Li s + 150 3.684988 8 H s 43 -3.578890 3 H s + 94 3.561516 6 Li s 6 -3.172579 1 Li s + 95 -2.748852 6 Li px 97 -2.679440 6 Li pz + 98 2.630386 6 Li s 7 -2.544424 1 Li px - Vector 76 Occ=0.000000D+00 E= 2.999166D-01 + Vector 76 Occ=0.000000D+00 E= 2.999204D-01 MO Center= -4.0D-03, -3.0D-01, 2.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.691953 6 Li s 10 10.559393 1 Li s - 102 9.662303 6 Li s 14 -9.037125 1 Li s - 149 5.144230 8 H s 42 -4.536294 3 H s - 96 -2.990680 6 Li py 8 2.780057 1 Li py - 6 2.283792 1 Li s 116 2.293417 6 Li dyz + 98 -10.695084 6 Li s 10 10.563645 1 Li s + 102 9.683868 6 Li s 14 -9.060043 1 Li s + 149 5.146405 8 H s 42 -4.538783 3 H s + 96 -2.990388 6 Li py 8 2.780199 1 Li py + 6 2.284952 1 Li s 116 2.292533 6 Li dyz - Vector 77 Occ=0.000000D+00 E= 3.003633D-01 + Vector 77 Occ=0.000000D+00 E= 3.003880D-01 MO Center= 1.5D-02, 2.0D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.814720 2 H s 52 -8.850507 4 H s - 67 -3.124979 5 Li py 125 3.033378 7 Li py - 7 2.543859 1 Li px 95 2.553418 6 Li px - 97 -2.383039 6 Li pz 9 -2.369972 1 Li pz - 123 -2.291618 7 Li s 65 2.246605 5 Li s + 32 8.817814 2 H s 52 -8.853222 4 H s + 67 -3.126792 5 Li py 125 3.036334 7 Li py + 7 2.539014 1 Li px 95 2.548668 6 Li px + 97 -2.388114 6 Li pz 9 -2.375326 1 Li pz + 123 -2.292844 7 Li s 65 2.248327 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.201970D-01 - MO Center= -2.3D-02, 3.2D-01, -4.6D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.202363D-01 + MO Center= -2.4D-02, 3.2D-01, -4.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.192810 1 Li s 73 -10.672236 5 Li s - 131 -10.530611 7 Li s 102 9.729785 6 Li s - 42 6.809828 3 H s 149 6.600353 8 H s - 125 -3.542558 7 Li py 67 -3.501614 5 Li py - 123 -3.062630 7 Li s 65 -3.008246 5 Li s + 14 12.202774 1 Li s 73 -10.679923 5 Li s + 131 -10.537362 7 Li s 102 9.737178 6 Li s + 42 6.819320 3 H s 149 6.611638 8 H s + 125 -3.558139 7 Li py 67 -3.516864 5 Li py + 123 -3.070745 7 Li s 65 -3.016147 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.226214D-01 - MO Center= 4.0D-03, 8.7D-01, 4.3D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.226398D-01 + MO Center= 4.3D-03, 8.7D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.817321 7 Li s 69 11.683319 5 Li s - 43 -9.859459 3 H s 150 -8.912871 8 H s - 10 -5.790582 1 Li s 98 -5.034463 6 Li s - 125 3.107721 7 Li py 67 3.025637 5 Li py - 14 2.634101 1 Li s 126 -2.512226 7 Li pz + 127 11.823794 7 Li s 69 11.690030 5 Li s + 43 -9.859110 3 H s 150 -8.910836 8 H s + 10 -5.803991 1 Li s 98 -5.043581 6 Li s + 125 3.089818 7 Li py 67 3.007918 5 Li py + 14 2.706033 1 Li s 126 -2.503458 7 Li pz - Vector 80 Occ=0.000000D+00 E= 3.242213D-01 + Vector 80 Occ=0.000000D+00 E= 3.242495D-01 MO Center= -7.1D-02, 1.1D-01, 8.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.906509 6 Li s 14 -9.442906 1 Li s - 96 -5.096753 6 Li py 8 4.885754 1 Li py - 124 3.447802 7 Li px 126 3.440615 7 Li pz - 42 3.378253 3 H s 66 3.010995 5 Li px - 68 2.947615 5 Li pz 150 -2.890721 8 H s + 102 11.930797 6 Li s 14 -9.452397 1 Li s + 96 -5.098260 6 Li py 8 4.885766 1 Li py + 124 3.447247 7 Li px 126 3.441516 7 Li pz + 42 3.379701 3 H s 66 3.011678 5 Li px + 68 2.946912 5 Li pz 150 -2.891794 8 H s - Vector 81 Occ=0.000000D+00 E= 3.278235D-01 + Vector 81 Occ=0.000000D+00 E= 3.278519D-01 MO Center= 6.8D-02, 5.4D-02, -9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.133315 1 Li pz 95 -3.946242 6 Li px - 97 3.832889 6 Li pz 7 3.794892 1 Li px - 66 3.237194 5 Li px 68 3.047667 5 Li pz - 124 -2.746472 7 Li px 126 -2.572046 7 Li pz - 116 2.330413 6 Li dyz 25 2.228307 1 Li dxy + 9 -4.133690 1 Li pz 95 -3.946477 6 Li px + 97 3.833139 6 Li pz 7 3.795094 1 Li px + 66 3.237404 5 Li px 68 3.048122 5 Li pz + 124 -2.746541 7 Li px 126 -2.572411 7 Li pz + 116 2.330534 6 Li dyz 25 2.228432 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.567596D-01 + Vector 82 Occ=0.000000D+00 E= 3.567872D-01 MO Center= 1.5D-02, -2.7D-01, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.578681 7 Li s 73 4.418679 5 Li s - 52 3.086351 4 H s 32 -3.055716 2 H s - 127 3.019284 7 Li s 69 -2.997345 5 Li s - 65 -2.122165 5 Li s 123 2.066449 7 Li s - 53 -1.722854 4 H s 33 1.589917 2 H s + 131 -4.583289 7 Li s 73 4.423148 5 Li s + 52 3.087991 4 H s 32 -3.057369 2 H s + 127 3.020165 7 Li s 69 -2.998648 5 Li s + 65 -2.122718 5 Li s 123 2.066972 7 Li s + 53 -1.722812 4 H s 33 1.589947 2 H s - Vector 83 Occ=0.000000D+00 E= 3.630226D-01 + Vector 83 Occ=0.000000D+00 E= 3.630468D-01 MO Center= -1.8D-02, -4.9D-01, 4.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.562917 2 H s 53 3.484348 4 H s - 69 -3.487326 5 Li s 127 -3.416553 7 Li s - 102 -2.825607 6 Li s 94 2.787435 6 Li s - 6 2.760462 1 Li s 42 2.360753 3 H s - 73 2.361266 5 Li s 14 -2.288144 1 Li s + 33 3.562434 2 H s 53 3.483860 4 H s + 69 -3.478301 5 Li s 127 -3.407421 7 Li s + 102 -2.823425 6 Li s 94 2.788634 6 Li s + 6 2.761601 1 Li s 42 2.360712 3 H s + 73 2.358563 5 Li s 14 -2.285927 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.839301D-01 + Vector 84 Occ=0.000000D+00 E= 3.839426D-01 MO Center= 9.9D-02, -5.9D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.711885 5 Li s 14 -7.030683 1 Li s - 102 -6.282366 6 Li s 32 5.318803 2 H s - 131 4.283487 7 Li s 98 3.896787 6 Li s - 69 -3.716804 5 Li s 10 3.542609 1 Li s - 33 -2.804826 2 H s 94 2.100295 6 Li s + 73 8.729740 5 Li s 14 -7.042257 1 Li s + 102 -6.294660 6 Li s 32 5.319828 2 H s + 131 4.289298 7 Li s 98 3.897226 6 Li s + 69 -3.716764 5 Li s 10 3.543006 1 Li s + 33 -2.806489 2 H s 94 2.100147 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.847827D-01 + Vector 85 Occ=0.000000D+00 E= 3.847953D-01 MO Center= -1.3D-01, -2.6D-01, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.336021 7 Li s 52 6.839638 4 H s - 32 -4.415080 2 H s 127 -4.170695 7 Li s - 73 -3.358259 5 Li s 53 -2.597209 4 H s - 102 -2.603443 6 Li s 14 -2.493055 1 Li s - 69 2.284626 5 Li s 123 -2.124902 7 Li s + 131 8.355482 7 Li s 52 6.841928 4 H s + 32 -4.417002 2 H s 127 -4.169844 7 Li s + 73 -3.367331 5 Li s 53 -2.598638 4 H s + 102 -2.608801 6 Li s 14 -2.498192 1 Li s + 69 2.283157 5 Li s 123 -2.124706 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.904782D-01 + Vector 86 Occ=0.000000D+00 E= 3.904884D-01 MO Center= -5.2D-04, -4.0D-01, -1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.280722 5 Li px 124 -1.219115 7 Li px - 126 -1.215056 7 Li pz 68 1.194276 5 Li pz - 142 1.086954 7 Li dxy 113 -1.065548 6 Li dxy - 116 1.064226 6 Li dyz 87 -1.051115 5 Li dyz - 25 1.028588 1 Li dxy 28 -1.026839 1 Li dyz + 66 1.280676 5 Li px 124 -1.219096 7 Li px + 126 -1.215041 7 Li pz 68 1.194229 5 Li pz + 142 1.086996 7 Li dxy 113 -1.065679 6 Li dxy + 116 1.064360 6 Li dyz 87 -1.051120 5 Li dyz + 25 1.028714 1 Li dxy 28 -1.026936 1 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.986667D-01 + Vector 87 Occ=0.000000D+00 E= 3.986930D-01 MO Center= 4.8D-03, -2.9D-01, 5.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.453574 6 Li s 14 10.321293 1 Li s - 42 -3.192194 3 H s 149 3.162787 8 H s - 98 -2.424828 6 Li s 10 2.370324 1 Li s - 150 -1.845947 8 H s 43 1.693674 3 H s - 95 -1.315068 6 Li px 97 -1.308990 6 Li pz + 102 -10.456644 6 Li s 14 10.324901 1 Li s + 42 -3.194132 3 H s 149 3.164712 8 H s + 98 -2.425956 6 Li s 10 2.371499 1 Li s + 150 -1.847268 8 H s 43 1.694879 3 H s + 95 -1.315041 6 Li px 97 -1.309004 6 Li pz - Vector 88 Occ=0.000000D+00 E= 4.182193D-01 + Vector 88 Occ=0.000000D+00 E= 4.182283D-01 MO Center= 1.3D-02, 6.4D-02, 1.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.774363 1 Li s 102 -11.578141 6 Li s - 10 8.985491 1 Li s 98 -9.021320 6 Li s - 149 -4.342653 8 H s 42 4.316418 3 H s - 6 2.221340 1 Li s 94 -2.125415 6 Li s - 11 2.089126 1 Li px 99 2.079986 6 Li px + 14 11.789822 1 Li s 102 -11.593045 6 Li s + 10 8.990065 1 Li s 98 -9.025854 6 Li s + 149 -4.341402 8 H s 42 4.315199 3 H s + 6 2.219776 1 Li s 94 -2.123963 6 Li s + 11 2.090402 1 Li px 99 2.081238 6 Li px - Vector 89 Occ=0.000000D+00 E= 4.292401D-01 + Vector 89 Occ=0.000000D+00 E= 4.292463D-01 MO Center= -3.5D-02, -4.6D-01, -2.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.544345 6 Li s 14 4.385494 1 Li s - 73 -4.341575 5 Li s 131 -4.305551 7 Li s - 33 4.258479 2 H s 53 4.238858 4 H s - 52 -3.814983 4 H s 32 -3.788414 2 H s - 10 -2.913227 1 Li s 98 -2.394324 6 Li s + 102 4.553821 6 Li s 14 4.395677 1 Li s + 73 -4.351229 5 Li s 131 -4.315197 7 Li s + 33 4.259784 2 H s 53 4.240198 4 H s + 52 -3.815713 4 H s 32 -3.789345 2 H s + 10 -2.913208 1 Li s 98 -2.394231 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.307829D-01 + Vector 90 Occ=0.000000D+00 E= 4.307865D-01 MO Center= 1.6D-02, 2.5D-01, -1.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.481204 4 H s 32 5.417154 2 H s - 67 -3.914622 5 Li py 125 3.836231 7 Li py - 86 2.712880 5 Li dyy 144 -2.651342 7 Li dyy - 73 -2.363300 5 Li s 131 2.323020 7 Li s - 65 2.145286 5 Li s 123 -2.148480 7 Li s + 52 -5.480445 4 H s 32 5.416385 2 H s + 67 -3.914904 5 Li py 125 3.836587 7 Li py + 86 2.712816 5 Li dyy 144 -2.651391 7 Li dyy + 73 -2.363381 5 Li s 131 2.322892 7 Li s + 65 2.145873 5 Li s 123 -2.149047 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.358615D-01 + Vector 91 Occ=0.000000D+00 E= 4.358716D-01 MO Center= 1.1D-02, 4.9D-01, 4.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.670457 7 Li s 69 5.571678 5 Li s - 98 -2.818005 6 Li s 10 -2.677744 1 Li s - 150 -2.469822 8 H s 43 -2.360246 3 H s - 144 -2.095823 7 Li dyy 125 2.050076 7 Li py - 86 -2.036984 5 Li dyy 32 1.971718 2 H s + 127 5.674282 7 Li s 69 5.575518 5 Li s + 98 -2.821346 6 Li s 10 -2.681573 1 Li s + 150 -2.471107 8 H s 43 -2.361321 3 H s + 144 -2.096065 7 Li dyy 125 2.050555 7 Li py + 86 -2.037350 5 Li dyy 32 1.969939 2 H s - Vector 92 Occ=0.000000D+00 E= 4.437709D-01 - MO Center= 4.4D-03, -7.6D-02, -5.8D-02, r^2= 9.3D+00 + Vector 92 Occ=0.000000D+00 E= 4.437780D-01 + MO Center= 4.5D-03, -7.6D-02, -5.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.990502 1 Li px 9 -2.948900 1 Li pz - 97 2.931164 6 Li pz 95 -2.797014 6 Li px - 116 1.916456 6 Li dyz 25 1.843986 1 Li dxy - 113 -1.792246 6 Li dxy 28 -1.761979 1 Li dyz - 24 1.592133 1 Li dxx 29 -1.508524 1 Li dzz + 7 2.990446 1 Li px 9 -2.948767 1 Li pz + 97 2.931322 6 Li pz 95 -2.797092 6 Li px + 116 1.916405 6 Li dyz 25 1.843795 1 Li dxy + 113 -1.792144 6 Li dxy 28 -1.761734 1 Li dyz + 24 1.592072 1 Li dxx 29 -1.508396 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.501255D-01 - MO Center= -5.9D-02, -1.1D-01, 4.8D-03, r^2= 8.5D+00 + Vector 93 Occ=0.000000D+00 E= 4.501271D-01 + MO Center= -6.0D-02, -1.1D-01, 4.8D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.839689 3 H s 150 -3.654981 8 H s - 98 2.805612 6 Li s 96 -2.589941 6 Li py - 8 2.361408 1 Li py 10 -2.338958 1 Li s - 42 -1.804942 3 H s 115 -1.745280 6 Li dyy - 27 1.601618 1 Li dyy 14 1.533325 1 Li s + 43 3.839888 3 H s 150 -3.654794 8 H s + 98 2.807063 6 Li s 96 -2.589738 6 Li py + 8 2.361020 1 Li py 10 -2.339834 1 Li s + 42 -1.805111 3 H s 115 -1.745309 6 Li dyy + 27 1.601580 1 Li dyy 14 1.535674 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.529854D-01 + Vector 94 Occ=0.000000D+00 E= 4.529960D-01 MO Center= 1.4D-02, -5.7D-01, 1.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.014136 5 Li s 131 -8.038802 7 Li s - 69 -3.164469 5 Li s 127 3.121845 7 Li s - 53 3.098745 4 H s 33 -3.075529 2 H s - 95 -1.924741 6 Li px 97 1.847100 6 Li pz - 7 -1.666382 1 Li px 113 -1.624367 6 Li dxy + 73 8.031286 5 Li s 131 -8.055884 7 Li s + 69 -3.164849 5 Li s 127 3.122030 7 Li s + 53 3.100224 4 H s 33 -3.077003 2 H s + 95 -1.923755 6 Li px 97 1.846484 6 Li pz + 7 -1.665609 1 Li px 113 -1.623612 6 Li dxy - Vector 95 Occ=0.000000D+00 E= 4.832449D-01 + Vector 95 Occ=0.000000D+00 E= 4.832483D-01 MO Center= 5.7D-03, 5.6D-02, 7.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.958015 3 H s 149 5.621758 8 H s - 32 3.177124 2 H s 52 3.150264 4 H s - 33 -2.791076 2 H s 53 -2.786492 4 H s - 68 -2.030316 5 Li pz 126 2.014853 7 Li pz - 124 -1.997807 7 Li px 66 1.961164 5 Li px + 42 5.958008 3 H s 149 5.621879 8 H s + 32 3.177535 2 H s 52 3.150677 4 H s + 33 -2.791832 2 H s 53 -2.787246 4 H s + 68 -2.030405 5 Li pz 126 2.014903 7 Li pz + 124 -1.997897 7 Li px 66 1.961215 5 Li px - Vector 96 Occ=0.000000D+00 E= 4.872145D-01 + Vector 96 Occ=0.000000D+00 E= 4.872174D-01 MO Center= 1.6D-02, 2.7D-01, 1.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.337650 6 Li s 14 8.241406 1 Li s - 42 -4.476031 3 H s 149 4.437525 8 H s - 150 -3.435898 8 H s 43 3.409290 3 H s - 94 -3.086230 6 Li s 6 3.022138 1 Li s - 8 -2.541443 1 Li py 114 -2.316532 6 Li dxz + 102 -8.344377 6 Li s 14 8.248022 1 Li s + 42 -4.476118 3 H s 149 4.437399 8 H s + 150 -3.435704 8 H s 43 3.409177 3 H s + 94 -3.086336 6 Li s 6 3.022208 1 Li s + 8 -2.541555 1 Li py 114 -2.316783 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.396906D-01 + Vector 97 Occ=0.000000D+00 E= 5.397191D-01 MO Center= 3.6D-03, -6.4D-02, 2.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.997593 6 Li s 73 7.408150 5 Li s - 131 7.394006 7 Li s 14 -6.732378 1 Li s - 123 -5.527881 7 Li s 65 -5.459322 5 Li s - 126 4.744636 7 Li pz 68 -4.698585 5 Li pz - 66 4.657173 5 Li px 124 -4.631481 7 Li px + 102 -8.009079 6 Li s 73 7.419824 5 Li s + 131 7.405756 7 Li s 14 -6.744230 1 Li s + 123 -5.529420 7 Li s 65 -5.460881 5 Li s + 126 4.745797 7 Li pz 68 -4.699674 5 Li pz + 66 4.658267 5 Li px 124 -4.632602 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.722911D-01 + MO Center= -3.8D-02, -8.0D-01, -4.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.738087 1 Li s 102 -30.234599 6 Li s + 6 -7.942599 1 Li s 94 7.758366 6 Li s + 7 -7.237598 1 Li px 9 -7.093007 1 Li pz + 95 -6.937778 6 Li px 97 -6.768783 6 Li pz + 98 -4.442678 6 Li s 10 4.370335 1 Li s + + Vector 99 Occ=0.000000D+00 E= 5.758427D-01 + MO Center= 4.9D-03, 4.8D-01, 9.4D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.409382 7 Li s 73 15.260465 5 Li s + 126 -5.000607 7 Li pz 66 4.848812 5 Li px + 68 -4.809672 5 Li pz 124 4.723354 7 Li px + 67 4.226731 5 Li py 125 -4.221234 7 Li py + 143 -3.240849 7 Li dxz 85 3.223705 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.493393D-01 + MO Center= 1.9D-02, 3.8D-01, 2.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.959658 6 Li s 73 -5.169044 5 Li s + 131 -5.158140 7 Li s 14 4.758844 1 Li s + 32 4.130924 2 H s 52 4.103169 4 H s + 123 3.816351 7 Li s 65 3.791373 5 Li s + 42 -2.239256 3 H s 95 2.220452 6 Li px + + Vector 101 Occ=0.000000D+00 E= 8.387262D-01 + MO Center= 3.1D-01, 4.2D-01, -2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.614072 6 Li s 14 3.460574 1 Li s + 149 -1.164462 8 H s 9 -1.058997 1 Li pz + 42 1.050107 3 H s 95 -0.983118 6 Li px + 96 0.950502 6 Li py 10 -0.941024 1 Li s + 8 -0.896137 1 Li py 52 0.883357 4 H s + + Vector 102 Occ=0.000000D+00 E= 8.393143D-01 + MO Center= -2.3D-01, 7.7D-02, 2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.787474 6 Li s 14 6.373992 1 Li s + 149 -2.197205 8 H s 42 1.981882 3 H s + 10 -1.951783 1 Li s 96 1.771264 6 Li py + 8 -1.692919 1 Li py 115 1.428648 6 Li dyy + 98 1.403590 6 Li s 27 -1.129778 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.439704D-01 + MO Center= -6.3D-02, 4.7D-01, -3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.801544 2 H s 52 -3.698644 4 H s + 67 -1.908593 5 Li py 125 1.908599 7 Li py + 33 -1.637986 2 H s 53 1.607683 4 H s + 86 1.221481 5 Li dyy 144 -1.168561 7 Li dyy + 145 -1.146161 7 Li dyz 84 1.119232 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.462718D-01 + MO Center= 2.6D-02, 4.4D-01, -9.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.247413 5 Li s 127 5.230407 7 Li s + 98 -3.236669 6 Li s 6 -2.964401 1 Li s + 94 -2.891241 6 Li s 43 -2.874398 3 H s + 10 -2.772700 1 Li s 150 -2.525907 8 H s + 52 1.831513 4 H s 14 -1.509431 1 Li s + + Vector 105 Occ=0.000000D+00 E= 8.649563D-01 + MO Center= 2.3D-02, -6.0D-01, 1.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.611160 2 H s 52 -4.578535 4 H s + 69 1.109126 5 Li s 73 1.055515 5 Li s + 131 -1.043166 7 Li s 97 -1.030135 6 Li pz + 127 -1.018487 7 Li s 95 1.013085 6 Li px + 33 -0.947861 2 H s 53 0.938457 4 H s + + Vector 106 Occ=0.000000D+00 E= 8.819999D-01 + MO Center= -2.1D-02, -1.2D-01, -2.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.879573 1 Li px 24 0.878520 1 Li dxx + 29 -0.881021 1 Li dzz 9 -0.862410 1 Li pz + 117 -0.815621 6 Li dzz 97 0.791812 6 Li pz + 112 0.792650 6 Li dxx 95 -0.754883 6 Li px + 57 0.478455 4 H px 39 -0.475114 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.338344D-01 + MO Center= -3.7D-03, 3.8D-01, 5.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.392450 1 Li s 94 4.145185 6 Li s + 149 4.144460 8 H s 42 4.069466 3 H s + 102 3.935715 6 Li s 14 3.563952 1 Li s + 73 -3.571595 5 Li s 131 -3.544193 7 Li s + 65 -1.907686 5 Li s 123 -1.867201 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.673953D-01 + MO Center= 6.5D-04, 2.0D-01, 9.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.613503 1 Li s 102 -9.442703 6 Li s + 42 2.780898 3 H s 149 -2.330415 8 H s + 94 1.835922 6 Li s 6 -1.775729 1 Li s + 98 -1.762220 6 Li s 10 1.669301 1 Li s + 43 -1.476385 3 H s 150 1.377246 8 H s + + Vector 109 Occ=0.000000D+00 E= 9.909749D-01 + MO Center= -6.2D-03, -6.5D-01, -2.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.748304 6 Li s 6 2.581268 1 Li s + 127 -2.327941 7 Li s 69 -2.296051 5 Li s + 53 1.774430 4 H s 33 1.742008 2 H s + 149 -1.426357 8 H s 65 1.339405 5 Li s + 27 -1.323071 1 Li dyy 115 -1.250448 6 Li dyy + + Vector 110 Occ=0.000000D+00 E= 9.979914D-01 + MO Center= 6.1D-03, 3.7D-01, 1.7D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.899804 7 Li s 65 3.816796 5 Li s + 52 -2.318599 4 H s 32 2.290245 2 H s + 33 -1.281596 2 H s 143 1.272973 7 Li dxz + 53 1.261371 4 H s 69 1.260196 5 Li s + 85 -1.260223 5 Li dxz 127 -1.206787 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.069699D+00 + MO Center= -4.7D-03, -1.5D-01, -7.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.547797 5 Li s 123 2.505855 7 Li s + 69 1.223719 5 Li s 127 1.204564 7 Li s + 83 -0.825278 5 Li dxx 88 -0.822047 5 Li dzz + 141 -0.820401 7 Li dxx 146 -0.812080 7 Li dzz + 108 -0.765802 6 Li dxz 20 -0.751884 1 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.111067D+00 + MO Center= -1.1D-02, -3.0D-01, -2.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.683876 1 Li dyz 19 0.666483 1 Li dxy + 107 -0.661049 6 Li dxy 110 0.661513 6 Li dyz + 81 0.601951 5 Li dyz 136 -0.596735 7 Li dxy + 139 -0.584478 7 Li dyz 78 0.572335 5 Li dxy + 28 0.427241 1 Li dyz 116 -0.417149 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.113867D+00 + MO Center= -2.2D-02, -1.3D-02, -2.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.885864 2 H s 52 4.858473 4 H s + 65 -4.646284 5 Li s 123 -4.616713 7 Li s + 127 2.574959 7 Li s 69 2.551290 5 Li s + 42 2.483345 3 H s 149 2.375210 8 H s + 10 -1.824415 1 Li s 98 -1.786628 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.157245D+00 + MO Center= 2.0D-02, 4.1D-01, 5.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.662182 1 Li s 94 -2.321438 6 Li s + 41 1.502911 3 H s 148 -1.437629 8 H s + 10 0.849877 1 Li s 78 0.742087 5 Li dxy + 139 0.723231 7 Li dyz 43 -0.713062 3 H s + 154 0.707930 8 H px 47 0.703586 3 H px + + Vector 115 Occ=0.000000D+00 E= 1.184173D+00 + MO Center= 3.8D-01, 1.4D-01, -1.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.287117 5 Li s 73 -4.542237 5 Li s + 123 -3.905742 7 Li s 14 3.164168 1 Li s + 94 -2.902026 6 Li s 69 2.853417 5 Li s + 98 -2.696383 6 Li s 6 -1.954278 1 Li s + 149 1.960047 8 H s 102 1.921430 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.185032D+00 + MO Center= -1.3D-01, 1.5D-01, 3.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.104723 7 Li s 131 -4.414505 7 Li s + 65 -3.726805 5 Li s 14 3.160019 1 Li s + 94 -2.932020 6 Li s 98 -2.829903 6 Li s + 127 2.758470 7 Li s 149 2.043674 8 H s + 6 -1.884957 1 Li s 102 1.821164 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.187967D+00 + MO Center= -2.5D-01, 2.9D-01, -2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.036287 1 Li s 102 -3.908345 6 Li s + 6 3.232652 1 Li s 42 -2.630404 3 H s + 131 2.413203 7 Li s 73 2.199584 5 Li s + 148 1.497244 8 H s 98 -1.106104 6 Li s + 41 -1.087031 3 H s 27 -1.081391 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.211796D+00 + MO Center= -6.2D-03, 2.1D-01, 7.7D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.215717 7 Li s 73 2.175874 5 Li s + 52 -2.157965 4 H s 32 2.132833 2 H s + 65 1.395036 5 Li s 123 -1.366808 7 Li s + 33 1.298846 2 H s 53 -1.288369 4 H s + 68 -1.156861 5 Li pz 126 -1.142903 7 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.232792D+00 + MO Center= 1.4D-01, -2.1D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.371555 6 Li s 6 -5.727231 1 Li s + 98 4.937778 6 Li s 10 -2.453833 1 Li s + 150 2.230575 8 H s 127 -2.159540 7 Li s + 69 -2.116787 5 Li s 123 -2.040334 7 Li s + 102 -1.998603 6 Li s 65 -1.952757 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.233737D+00 + MO Center= -1.2D-01, 4.7D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.490480 5 Li s 127 -4.511675 7 Li s + 10 4.249813 1 Li s 65 -4.145865 5 Li s + 123 -4.155428 7 Li s 14 -3.656826 1 Li s + 43 3.447210 3 H s 73 3.364518 5 Li s + 131 3.353920 7 Li s 6 3.188907 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.270270D+00 + MO Center= 6.4D-03, -2.0D-01, 6.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.335762 1 Li pz 97 1.323794 6 Li pz + 95 -1.313805 6 Li px 7 1.292152 1 Li px + 116 1.160275 6 Li dyz 113 -1.149225 6 Li dxy + 28 -1.115656 1 Li dyz 25 1.088718 1 Li dxy + 124 -0.928130 7 Li px 66 0.920596 5 Li px + + Vector 122 Occ=0.000000D+00 E= 1.344064D+00 + MO Center= -3.9D-03, -5.0D-01, -7.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.471129 2 H s 53 2.469666 4 H s + 32 -2.057421 2 H s 52 -2.054085 4 H s + 6 1.578634 1 Li s 94 1.581633 6 Li s + 42 -1.389388 3 H s 149 -1.357529 8 H s + 43 -0.988975 3 H s 150 -0.985115 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.363383D+00 + MO Center= 8.3D-03, -3.4D-01, -2.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.835758 1 Li s 94 -1.766658 6 Li s + 148 1.236892 8 H s 41 -1.225148 3 H s + 47 -0.671146 3 H px 156 -0.667942 8 H pz + 10 0.658066 1 Li s 154 -0.660707 8 H px + 49 -0.647395 3 H pz 98 -0.604206 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.364697D+00 + MO Center= -2.4D-02, -8.5D-01, -7.4D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.920209 1 Li s 94 -6.916512 6 Li s + 115 2.404295 6 Li dyy 27 -2.378995 1 Li dyy + 98 -2.057721 6 Li s 10 1.985109 1 Li s + 114 -1.626046 6 Li dxz 29 -1.611668 1 Li dzz + 24 -1.589583 1 Li dxx 117 1.594450 6 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.365937D+00 + MO Center= -1.7D-02, -6.0D-01, -1.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.758544 1 Li dxx 111 -0.744215 6 Li dzz + 23 -0.626841 1 Li dzz 106 0.624878 6 Li dxx + 37 -0.601056 2 H px 39 -0.579201 2 H pz + 57 0.554482 4 H px 94 0.547665 6 Li s + 59 0.531216 4 H pz 6 -0.511923 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.389639D+00 + MO Center= -9.9D-03, -1.6D-01, -7.2D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.949456 7 Li s 65 2.929233 5 Li s + 33 -0.913392 2 H s 53 0.903217 4 H s + 69 -0.817377 5 Li s 127 0.819931 7 Li s + 38 0.755371 2 H py 58 -0.756261 4 H py + 79 -0.739692 5 Li dxz 137 0.740877 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.412643D+00 + MO Center= -3.2D-03, -2.2D-03, 2.7D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.604791 5 Li s 123 2.610330 7 Li s + 6 -1.590659 1 Li s 94 -1.427035 6 Li s + 32 1.003565 2 H s 52 0.990719 4 H s + 86 -0.812652 5 Li dyy 144 -0.815749 7 Li dyy + 102 0.751702 6 Li s 69 -0.746505 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.453538D+00 + MO Center= 2.8D-01, 8.0D-01, -2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.739358 6 Li s 14 6.653186 1 Li s + 41 -2.654962 3 H s 148 2.636690 8 H s + 43 2.411873 3 H s 150 -2.339259 8 H s + 42 -2.224951 3 H s 149 2.227721 8 H s + 47 -2.088977 3 H px 156 -2.090925 8 H pz + + Vector 129 Occ=0.000000D+00 E= 1.454093D+00 + MO Center= -2.1D-01, 7.6D-01, 2.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.439474 6 Li s 14 5.367992 1 Li s + 41 -2.144594 3 H s 148 2.128214 8 H s + 43 1.957914 3 H s 150 -1.897600 8 H s + 154 -1.879821 8 H px 49 -1.851421 3 H pz + 149 1.805981 8 H s 42 -1.794059 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.475825D+00 + MO Center= -3.1D-02, -6.8D-01, -3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.766686 5 Li s 131 -5.773960 7 Li s + 65 3.839726 5 Li s 123 -3.822458 7 Li s + 86 -2.083781 5 Li dyy 144 2.068675 7 Li dyy + 83 -1.834087 5 Li dxx 88 -1.831194 5 Li dzz + 146 1.836362 7 Li dzz 33 -1.817664 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.503894D+00 + MO Center= -7.0D-03, -2.2D-01, -1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.258576 1 Li s 94 7.269151 6 Li s + 65 5.655130 5 Li s 123 5.601023 7 Li s + 88 -2.603205 5 Li dzz 83 -2.583841 5 Li dxx + 141 -2.575650 7 Li dxx 146 -2.569124 7 Li dzz + 86 -2.458686 5 Li dyy 112 -2.452508 6 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.569929D+00 + MO Center= -1.1D-01, 8.0D-01, 1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.359725 7 Li s 73 -4.058282 5 Li s + 65 -3.607352 5 Li s 131 3.515504 7 Li s + 144 -3.088703 7 Li dyy 146 -2.871268 7 Li dzz + 141 -2.844156 7 Li dxx 86 1.964426 5 Li dyy + 32 1.776038 2 H s 83 1.776092 5 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.570827D+00 + MO Center= 1.1D-01, -1.7D-02, -1.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.941376 1 Li s 94 10.755435 6 Li s + 65 10.575174 5 Li s 123 9.171288 7 Li s + 86 -4.405176 5 Li dyy 88 -4.236549 5 Li dzz + 83 -4.200631 5 Li dxx 24 -4.152935 1 Li dxx + 29 -4.102696 1 Li dzz 117 -4.040675 6 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.622081D+00 + MO Center= 9.8D-03, 5.4D-01, 3.9D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.949865 5 Li s 123 -13.897822 7 Li s + 86 -5.737479 5 Li dyy 144 5.708110 7 Li dyy + 83 -5.567440 5 Li dxx 88 -5.555044 5 Li dzz + 146 5.556155 7 Li dzz 141 5.519982 7 Li dxx + 73 3.026965 5 Li s 131 -3.029856 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.673010D+00 + MO Center= -1.1D-02, -2.3D-01, 4.2D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.011708 1 Li s 94 12.057828 6 Li s + 123 -8.397898 7 Li s 65 -8.285631 5 Li s + 115 -5.449398 6 Li dyy 27 -5.367510 1 Li dyy + 24 -5.299363 1 Li dxx 29 -5.307110 1 Li dzz + 112 -5.292737 6 Li dxx 117 -5.286118 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.695781D+00 + MO Center= -1.8D-02, -1.1D+00, -2.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.017652 1 Li s 102 -19.017944 6 Li s + 94 -12.444689 6 Li s 6 12.331961 1 Li s + 24 -6.480159 1 Li dxx 29 -6.459177 1 Li dzz + 112 6.491039 6 Li dxx 117 6.464968 6 Li dzz + 115 5.824894 6 Li dyy 27 -5.765638 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.511097D+00 + MO Center= 4.1D-02, 1.2D+00, 4.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.483688 8 H s 41 4.431377 3 H s + 149 2.584789 8 H s 42 -2.535956 3 H s + 6 -1.858307 1 Li s 94 1.818892 6 Li s + 147 1.182385 8 H s 154 1.155444 8 H px + 40 -1.142196 3 H s 47 1.141048 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.590229D+00 + MO Center= 2.5D-02, -4.1D-02, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.403581 4 H s 32 2.275109 2 H s + 51 -1.799538 4 H s 31 -1.708176 2 H s + 42 -1.523665 3 H s 149 -1.427712 8 H s + 131 1.170504 7 Li s 41 1.150436 3 H s + 14 -1.121813 1 Li s 102 -1.105061 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.629663D+00 + MO Center= -3.9D-02, -7.2D-01, 8.3D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.037826 2 H s 52 -2.941022 4 H s + 31 -2.290107 2 H s 51 2.223446 4 H s + 73 1.576989 5 Li s 131 -1.556452 7 Li s + 30 1.223715 2 H s 50 -1.186490 4 H s + 33 -0.873920 2 H s 53 0.846120 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.800101D+00 + MO Center= 6.9D-03, 5.7D-01, 1.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.806625 3 H s 102 1.780966 6 Li s + 41 1.724695 3 H s 149 -1.680403 8 H s + 148 1.604584 8 H s 73 -1.549453 5 Li s + 131 -1.546860 7 Li s 14 1.511283 1 Li s + 31 1.463914 2 H s 51 1.454523 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.130492D+00 + MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.461178 1 Li s 131 -1.337421 7 Li s + 73 -1.320555 5 Li s 127 1.306734 7 Li s + 69 1.300042 5 Li s 102 1.182499 6 Li s + 94 -0.988857 6 Li s 98 -0.975520 6 Li s + 6 -0.961476 1 Li s 43 -0.964304 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.817769D+00 + MO Center= 3.1D-02, 1.1D+00, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.321068 6 Li s 14 3.296552 1 Li s + 42 1.214103 3 H s 149 -1.210761 8 H s + 94 0.992395 6 Li s 152 -0.875819 8 H py + 45 0.869829 3 H py 6 -0.862449 1 Li s + 48 -0.834288 3 H py 155 0.813232 8 H py + + Vector 143 Occ=0.000000D+00 E= 3.852382D+00 + MO Center= 4.1D-02, 1.3D+00, 4.9D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.694751 8 H pz 49 0.686782 3 H pz + 154 0.688495 8 H px 47 -0.672829 3 H px + 153 0.668490 8 H pz 151 -0.658542 8 H px + 46 -0.652559 3 H pz 44 0.643698 3 H px + 68 -0.224108 5 Li pz 124 0.220258 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.882975D+00 + MO Center= 8.6D-02, -6.3D-01, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.974147 6 Li s 6 1.932493 1 Li s + 102 1.456964 6 Li s 14 -1.414510 1 Li s + 98 0.928002 6 Li s 10 -0.893495 1 Li s + 54 -0.667714 4 H px 56 -0.662383 4 H pz + 57 0.623207 4 H px 59 0.618106 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.884225D+00 + MO Center= -1.1D-01, -7.7D-01, 7.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697683 2 H px 36 0.676305 2 H pz + 37 -0.644532 2 H px 9 -0.624883 1 Li pz + 39 -0.623632 2 H pz 95 -0.624097 6 Li px + 54 -0.619046 4 H px 97 0.620032 6 Li pz + 56 -0.615731 4 H pz 7 0.599965 1 Li px + + Vector 146 Occ=0.000000D+00 E= 3.899873D+00 + MO Center= -1.7D-02, -8.0D-01, -1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.784000 5 Li s 123 -1.783672 7 Li s + 35 -0.862735 2 H py 38 0.861488 2 H py + 55 0.864660 4 H py 58 -0.863965 4 H py + 141 0.516452 7 Li dxx 88 -0.512691 5 Li dzz + 146 0.509881 7 Li dzz 83 -0.506124 5 Li dxx + + Vector 147 Occ=0.000000D+00 E= 3.932538D+00 + MO Center= -1.2D-02, -7.9D-01, -2.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.192020 7 Li s 69 1.185463 5 Li s + 52 1.142686 4 H s 32 1.103086 2 H s + 10 -0.940028 1 Li s 98 -0.918816 6 Li s + 58 0.911448 4 H py 38 0.899488 2 H py + 65 -0.889999 5 Li s 55 -0.873565 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.966548D+00 + MO Center= -4.4D-02, -7.8D-01, 1.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.126555 2 H s 52 -2.109575 4 H s + 123 -1.274195 7 Li s 65 1.251720 5 Li s + 73 0.654133 5 Li s 34 -0.628226 2 H px + 36 0.617622 2 H pz 56 0.620485 4 H pz + 33 -0.605192 2 H s 37 0.603767 2 H px + + Vector 149 Occ=0.000000D+00 E= 3.979324D+00 + MO Center= 5.4D-02, 5.6D-01, -1.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.778729 6 Li s 14 1.658150 1 Li s + 131 -1.652894 7 Li s 73 -1.620779 5 Li s + 6 1.594341 1 Li s 94 1.547424 6 Li s + 149 1.494427 8 H s 42 1.477048 3 H s + 45 0.757120 3 H py 152 0.755759 8 H py + + Vector 150 Occ=0.000000D+00 E= 4.057052D+00 + MO Center= 2.6D-02, 1.4D+00, 3.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.742056 5 Li s 123 -1.729031 7 Li s + 73 -1.008168 5 Li s 131 1.010533 7 Li s + 49 0.736207 3 H pz 47 -0.729070 3 H px + 46 -0.705802 3 H pz 156 0.708418 8 H pz + 154 -0.702776 8 H px 44 0.695805 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.106788D+00 + MO Center= -9.4D-03, -9.6D-02, 2.1D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.032796 2 H s 52 3.008140 4 H s + 102 2.118627 6 Li s 73 -1.862231 5 Li s + 131 -1.842662 7 Li s 14 1.830273 1 Li s + 42 1.683800 3 H s 149 1.635842 8 H s + 95 1.191692 6 Li px 7 -1.174418 1 Li px + + Vector 152 Occ=0.000000D+00 E= 4.393596D+00 + MO Center= 2.8D-02, 2.9D-02, -2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.625258 5 Li s 123 2.549161 7 Li s + 94 -1.583205 6 Li s 6 -1.570024 1 Li s + 60 -0.903680 5 Li s 118 -0.869942 7 Li s + 61 0.847344 5 Li s 119 0.817103 7 Li s + 89 0.748737 6 Li s 1 0.744537 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.417426D+00 + MO Center= -2.8D-02, 7.9D-01, 5.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.985680 7 Li s 65 2.876571 5 Li s + 118 1.177655 7 Li s 60 -1.139222 5 Li s + 119 -1.049742 7 Li s 61 1.014493 5 Li s + 127 0.750941 7 Li s 69 -0.740610 5 Li s + 138 0.674012 7 Li dyy 80 -0.653491 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.448997D+00 + MO Center= -6.6D-01, -5.0D-01, -6.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.577953 1 Li s 102 1.909897 6 Li s + 65 1.787628 5 Li s 123 1.783208 7 Li s + 14 -1.432804 1 Li s 1 -1.419225 1 Li s + 2 1.260058 1 Li s 10 -1.234089 1 Li s + 18 -0.858336 1 Li dxx 23 -0.858541 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.451699D+00 + MO Center= 6.5D-01, -7.5D-01, 6.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.775940 6 Li s 14 2.441733 1 Li s + 102 -2.018440 6 Li s 89 -1.475163 6 Li s + 98 -1.473402 6 Li s 65 1.337685 5 Li s + 90 1.338812 6 Li s 6 -1.284547 1 Li s + 123 1.281465 7 Li s 10 0.919635 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.624540D+00 + MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.902433 6 Li s 14 2.868396 1 Li s + 42 -1.402064 3 H s 149 1.389880 8 H s + 41 -1.285051 3 H s 148 1.289707 8 H s + 43 1.033372 3 H s 150 -1.021036 8 H s + 47 -0.990125 3 H px 154 -0.994750 8 H px alpha - beta orbital overlaps @@ -2411,42 +3657,42 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 17 18 19 23 - overlap 0.940 0.912 0.978 0.879 0.977 0.994 0.925 0.837 0.953 0.937 + overlap 0.940 0.913 0.978 0.879 0.977 0.994 0.924 0.834 0.955 0.940 alpha 21 22 23 24 25 26 27 28 29 30 beta 27 26 20 21 25 24 22 28 29 31 - overlap 0.929 0.616 0.972 0.918 0.924 0.859 0.707 0.898 0.791 0.947 + overlap 0.869 0.568 0.976 0.891 0.901 0.863 0.743 0.907 0.796 0.953 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 37 35 39 36 38 40 - overlap 0.934 0.759 0.971 0.975 0.850 0.902 0.978 0.982 0.975 0.958 + beta 30 32 33 34 37 35 38 36 39 40 + overlap 0.923 0.775 0.962 0.977 0.900 0.944 0.961 0.969 0.978 0.960 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 44 43 45 47 46 48 50 49 - overlap 0.953 0.964 0.959 0.971 0.880 0.879 0.810 0.605 0.974 0.842 + beta 41 42 44 43 45 47 46 49 50 48 + overlap 0.952 0.965 0.959 0.971 0.885 0.885 0.809 0.622 0.974 0.878 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 53 52 55 57 56 58 59 60 - overlap 0.886 0.700 0.686 0.941 0.873 0.960 0.994 0.956 0.967 0.950 + beta 51 54 53 52 55 57 56 58 59 60 + overlap 0.882 0.726 0.799 0.938 0.877 0.960 0.994 0.956 0.967 0.951 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 67 66 69 68 70 - overlap 0.972 0.970 0.706 0.678 0.968 0.981 0.990 0.953 0.915 0.971 + overlap 0.972 0.970 0.709 0.681 0.968 0.981 0.990 0.953 0.915 0.971 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 74 73 75 76 79 77 78 80 - overlap 0.919 0.986 0.946 0.925 0.969 0.848 0.688 0.988 0.817 0.959 + overlap 0.919 0.986 0.937 0.916 0.969 0.850 0.692 0.989 0.821 0.959 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 84 86 86 87 91 93 - overlap 0.986 0.998 0.981 0.894 0.888 0.647 0.744 0.787 0.870 0.800 + overlap 0.986 0.998 0.981 0.894 0.888 0.650 0.741 0.788 0.869 0.800 alpha 91 92 93 94 95 96 97 98 99 100 @@ -2456,22 +3702,22 @@ task dft frequencies numerical alpha 101 102 103 104 105 106 107 108 109 110 beta 102 101 104 103 105 106 107 108 110 109 - overlap 0.841 0.837 0.995 0.991 0.995 0.997 0.998 0.996 0.998 0.983 + overlap 0.842 0.838 0.995 0.991 0.995 0.997 0.998 0.996 0.998 0.983 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 113 112 114 117 116 117 118 119 120 - overlap 0.983 0.996 0.995 0.975 0.741 0.765 0.591 0.998 0.895 0.891 + overlap 0.983 0.996 0.995 0.975 0.741 0.765 0.591 0.998 0.896 0.891 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 125 124 126 127 128 129 130 - overlap 0.996 0.994 0.982 0.975 0.761 0.784 0.997 0.832 0.828 0.997 + overlap 0.996 0.994 0.982 0.975 0.759 0.782 0.997 0.832 0.827 0.997 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 137 138 139 140 - overlap 0.994 0.985 0.989 0.995 0.898 0.898 0.996 0.994 1.000 0.984 + overlap 0.994 0.986 0.989 0.995 0.899 0.899 0.996 0.994 1.000 0.984 alpha 141 142 143 144 145 146 147 148 149 150 @@ -2506,18 +3752,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.007751 -0.009213 0.016964 -0.000000 - 1 0 1 0 0.408404 -0.688284 1.096688 0.000000 - 1 0 0 1 0.004155 -0.017648 0.021804 0.000000 + 1 1 0 0 0.007759 -0.009208 0.016966 -0.000000 + 1 0 1 0 0.408368 -0.688309 1.096676 0.000000 + 1 0 0 1 0.004163 -0.017643 0.021805 0.000000 - 2 2 0 0 -6.172416 -34.464155 -26.829599 55.121339 - 2 1 1 0 0.103893 -0.192591 -0.341605 0.638089 - 2 1 0 1 -2.601860 7.210673 10.429470 -20.242003 - 2 0 2 0 -6.693542 -33.432444 -27.901935 54.640836 - 2 0 1 1 0.060482 -0.114229 -0.249044 0.423756 - 2 0 0 2 -6.061502 -34.771291 -27.207314 55.917103 + 2 2 0 0 -6.172309 -34.464052 -26.829596 55.121339 + 2 1 1 0 0.103895 -0.192590 -0.341605 0.638089 + 2 1 0 1 -2.601772 7.210762 10.429469 -20.242003 + 2 0 2 0 -6.693360 -33.432285 -27.901911 54.640836 + 2 0 1 1 0.060484 -0.114228 -0.249044 0.423756 + 2 0 0 2 -6.061398 -34.771190 -27.207311 55.917103 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 24.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -2535,24 +3841,24 @@ task dft frequencies numerical x y z x y z 1 li -1.723553 -1.858226 -1.704551 0.017364 0.010066 0.017263 2 h -1.724988 -1.545656 1.684152 0.010659 0.012321 -0.010333 - 3 h -0.560370 2.577460 -0.538265 0.008279 -0.011152 0.008129 + 3 h -0.560370 2.577460 -0.538265 0.008280 -0.011153 0.008130 4 h 1.666513 -1.523627 -1.757413 -0.010125 0.012367 0.010715 5 li 2.314755 1.592110 -2.303566 -0.017353 -0.012566 0.017328 6 li 1.651748 -1.972723 1.621578 -0.017153 0.011466 -0.016639 - 7 li -2.266332 1.567805 2.359176 0.017290 -0.012282 -0.017817 - 8 h 0.688991 2.504926 0.693614 -0.008960 -0.010220 -0.008646 + 7 li -2.266332 1.567805 2.359176 0.017290 -0.012282 -0.017818 + 8 h 0.688991 2.504926 0.693614 -0.008961 -0.010220 -0.008647 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.16 | + | CPU | 0.00 | 0.26 | ---------------------------------------- - | WALL | 0.01 | 7.18 | + | WALL | 0.00 | 0.26 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -29.63409570 0.0D+00 0.01782 0.01321 0.00000 0.00000 54.4 +@ 0 -29.63409563 0.0D+00 0.01782 0.01321 0.00000 0.00000 4.4 @@ -2587,9 +3893,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2613,7 +3919,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2625,1016 +3931,1627 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 51.5 - Time prior to 1st pass: 51.5 + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999974065534 + Grid integrated density: 14.999974064993 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6402290881 -5.31D+01 2.71D-04 2.59D-04 56.2 + d= 0,ls=0.0,diis 1 -29.6402290396 -5.31D+01 2.70D-04 2.59D-04 4.9 2.66D-04 2.31D-04 - Grid integrated density: 14.999974065612 + Grid integrated density: 14.999974065390 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6403884577 -1.59D-04 3.78D-04 2.95D-05 60.9 + d= 0,ls=0.0,diis 2 -29.6403884305 -1.59D-04 3.77D-04 2.95D-05 5.1 6.44D-05 2.16D-05 - Grid integrated density: 14.999974045562 + Grid integrated density: 14.999974045008 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6404018633 -1.34D-05 6.33D-05 6.79D-06 65.6 + d= 0,ls=0.0,diis 3 -29.6404018346 -1.34D-05 6.33D-05 6.79D-06 5.3 2.20D-05 5.52D-06 - Grid integrated density: 14.999974066716 + Grid integrated density: 14.999974066350 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6404074523 -5.59D-06 1.90D-05 3.16D-07 70.2 - 7.93D-06 1.65D-07 - Grid integrated density: 14.999974053835 + d= 0,ls=0.0,diis 4 -29.6404074230 -5.59D-06 1.92D-05 3.16D-07 5.6 + 7.97D-06 1.65D-07 + Grid integrated density: 14.999974053405 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6404077033 -2.51D-07 8.46D-06 3.94D-08 74.9 - 1.63D-06 3.16D-08 + d= 0,ls=0.0,diis 5 -29.6404076742 -2.51D-07 8.37D-06 3.95D-08 5.8 + 1.62D-06 3.17D-08 - Total DFT energy = -29.640407703301 - One electron energy = -85.252152423508 - Coulomb energy = 38.067145502382 - Exchange-Corr. energy = -5.916381703581 - Nuclear repulsion energy = 23.460980921406 + Total DFT energy = -29.640407674233 + One electron energy = -85.252150624132 + Coulomb energy = 38.067146638534 + Exchange-Corr. energy = -5.916381526258 + Nuclear repulsion energy = 23.460977837623 - Numeric. integr. density = 14.999974053835 + Numeric. integr. density = 14.999974053405 - Total iterative time = 23.4s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.775541D+00 + Vector 1 Occ=1.000000D+00 E=-1.775540D+00 MO Center= 1.1D+00, 8.5D-01, -1.0D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.565374 5 Li s 61 0.416392 5 Li s - 118 0.157441 7 Li s + 118 0.157444 7 Li s 119 0.115560 7 Li s + 65 0.048567 5 Li s 86 -0.044902 5 Li dyy + 83 -0.044084 5 Li dxx 88 -0.044174 5 Li dzz + 73 0.034773 5 Li s 66 0.033064 5 Li px Vector 2 Occ=1.000000D+00 E=-1.775363D+00 MO Center= -1.0D+00, 8.4D-01, 1.1D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.565384 7 Li s 119 0.416634 7 Li s - 60 -0.157513 5 Li s + 118 0.565383 7 Li s 119 0.416634 7 Li s + 60 -0.157515 5 Li s 61 -0.116474 5 Li s + 123 0.054437 7 Li s 144 -0.045917 7 Li dyy + 146 -0.043384 7 Li dzz 141 -0.042923 7 Li dxx + 69 -0.030313 5 Li s 126 0.029366 7 Li pz Vector 3 Occ=1.000000D+00 E=-1.753810D+00 MO Center= -1.3D-01, -1.0D+00, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.440090 1 Li s 89 0.387602 6 Li s - 2 0.323090 1 Li s 90 0.284720 6 Li s + 1 0.440072 1 Li s 89 0.387622 6 Li s + 2 0.323077 1 Li s 90 0.284734 6 Li s + 6 0.062466 1 Li s 94 0.060085 6 Li s + 24 -0.037837 1 Li dxx 29 -0.037885 1 Li dzz + 27 -0.035312 1 Li dyy 112 -0.032638 6 Li dxx Vector 4 Occ=1.000000D+00 E=-1.752500D+00 MO Center= 9.4D-02, -1.0D+00, 8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.441073 6 Li s 1 -0.388712 1 Li s - 90 0.322418 6 Li s 2 -0.284005 1 Li s - 14 -0.228547 1 Li s 102 0.228324 6 Li s + 89 0.441056 6 Li s 1 -0.388731 1 Li s + 90 0.322405 6 Li s 2 -0.284019 1 Li s + 14 -0.228472 1 Li s 102 0.228253 6 Li s + 98 0.071593 6 Li s 10 -0.068226 1 Li s + 112 -0.041498 6 Li dxx 117 -0.041219 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.793876D-01 + Vector 5 Occ=1.000000D+00 E=-4.793866D-01 MO Center= 3.1D-02, 1.2D+00, 3.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238916 3 H s 148 0.239161 8 H s - 40 0.159574 3 H s 147 0.159492 8 H s + 41 0.238915 3 H s 148 0.239161 8 H s + 40 0.159573 3 H s 147 0.159491 8 H s + 149 0.131360 8 H s 42 0.130294 3 H s + 65 0.105516 5 Li s 123 0.105853 7 Li s + 69 0.092816 5 Li s 127 0.093107 7 Li s Vector 6 Occ=1.000000D+00 E=-3.139678D-01 MO Center= -1.5D-02, -6.6D-01, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.201168 2 H s 52 0.200996 4 H s - 6 0.194384 1 Li s 94 0.193910 6 Li s - 31 0.179537 2 H s 51 0.179062 4 H s + 32 0.201162 2 H s 52 0.200990 4 H s + 6 0.194374 1 Li s 94 0.193901 6 Li s + 31 0.179538 2 H s 51 0.179063 4 H s + 30 0.122229 2 H s 50 0.121891 4 H s + 65 0.115505 5 Li s 123 0.115508 7 Li s Vector 7 Occ=1.000000D+00 E=-2.816204D-01 MO Center= -1.2D-02, -7.5D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229371 2 H s 52 -0.229814 4 H s + 32 0.229378 2 H s 52 -0.229821 4 H s 31 0.195032 2 H s 51 -0.195394 4 H s - 65 -0.155461 5 Li s 123 0.154844 7 Li s + 65 -0.155456 5 Li s 123 0.154839 7 Li s + 30 0.133128 2 H s 50 -0.133369 4 H s + 131 -0.122398 7 Li s 73 0.121119 5 Li s - Vector 8 Occ=1.000000D+00 E=-2.104176D-01 + Vector 8 Occ=1.000000D+00 E=-2.104177D-01 MO Center= 1.4D-02, 9.0D-01, 2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.363587 8 H s 150 -0.362729 8 H s - 42 0.360055 3 H s 43 0.357081 3 H s - 14 0.258310 1 Li s 102 -0.248890 6 Li s - 94 -0.179163 6 Li s 6 0.171839 1 Li s - 96 -0.168835 6 Li py 8 0.163849 1 Li py + 149 -0.363612 8 H s 150 -0.362614 8 H s + 42 0.360083 3 H s 43 0.356970 3 H s + 14 0.254851 1 Li s 102 -0.245446 6 Li s + 94 -0.179139 6 Li s 6 0.171820 1 Li s + 96 -0.168802 6 Li py 8 0.163822 1 Li py - Vector 9 Occ=0.000000D+00 E=-1.536797D-01 + Vector 9 Occ=0.000000D+00 E=-1.536792D-01 MO Center= 4.3D-02, 1.3D+00, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.252426 5 Li s 127 0.249748 7 Li s - 10 0.157245 1 Li s + 69 0.252048 5 Li s 127 0.249362 7 Li s + 10 0.157625 1 Li s 95 0.134597 6 Li px + 7 -0.132243 1 Li px 97 0.132624 6 Li pz + 65 0.131676 5 Li s 9 -0.129909 1 Li pz + 123 0.129313 7 Li s 131 0.120285 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.416171D-01 + Vector 10 Occ=0.000000D+00 E=-1.416162D-01 MO Center= 2.6D-02, 1.8D+00, 4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.288259 5 Li s 131 -0.288323 7 Li s - 65 0.265117 5 Li s 123 -0.265226 7 Li s - 69 0.250912 5 Li s 127 -0.250944 7 Li s - 71 0.214471 5 Li py 129 -0.212878 7 Li py - 130 -0.187788 7 Li pz 70 0.184616 5 Li px + 73 0.298791 5 Li s 131 -0.298882 7 Li s + 65 0.265173 5 Li s 123 -0.265281 7 Li s + 69 0.250292 5 Li s 127 -0.250308 7 Li s + 71 0.214648 5 Li py 129 -0.213060 7 Li py + 130 -0.187918 7 Li pz 70 0.184742 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.244457D-01 + Vector 11 Occ=0.000000D+00 E=-1.244418D-01 MO Center= -8.4D-02, -2.3D+00, -9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.673762 1 Li s 102 0.652608 6 Li s - 33 -0.608093 2 H s 53 -0.609381 4 H s - 98 0.608952 6 Li s 131 -0.604036 7 Li s - 73 -0.596872 5 Li s 10 0.580120 1 Li s - 12 -0.251227 1 Li py 100 -0.233868 6 Li py + 14 0.709256 1 Li s 102 0.687047 6 Li s + 131 -0.639211 7 Li s 73 -0.631748 5 Li s + 33 -0.607500 2 H s 53 -0.608777 4 H s + 98 0.605174 6 Li s 10 0.576256 1 Li s + 12 -0.252402 1 Li py 100 -0.235086 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.165928D-01 + Vector 12 Occ=0.000000D+00 E=-1.165893D-01 MO Center= -1.6D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.049819 1 Li s 131 -1.687575 7 Li s - 73 -1.674136 5 Li s 102 1.315432 6 Li s - 98 1.019238 6 Li s 10 0.937031 1 Li s - 127 -0.719581 7 Li s 69 -0.715109 5 Li s - 100 0.587136 6 Li py 12 0.517699 1 Li py + 14 2.044360 1 Li s 131 -1.674805 7 Li s + 73 -1.661301 5 Li s 102 1.295834 6 Li s + 98 1.020405 6 Li s 10 0.937647 1 Li s + 127 -0.720996 7 Li s 69 -0.716545 5 Li s + 100 0.587788 6 Li py 12 0.518143 1 Li py - Vector 13 Occ=0.000000D+00 E=-1.145944D-01 + Vector 13 Occ=0.000000D+00 E=-1.145913D-01 MO Center= 2.2D-01, -1.6D+00, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.957238 6 Li s 14 -3.502140 1 Li s - 150 -0.795109 8 H s 43 0.750574 3 H s - 149 -0.367601 8 H s 12 0.354133 1 Li py - 103 -0.352319 6 Li px 15 -0.346921 1 Li px - 104 0.346950 6 Li py 105 -0.348235 6 Li pz + 102 4.024343 6 Li s 14 -3.571063 1 Li s + 150 -0.793811 8 H s 43 0.749368 3 H s + 149 -0.367852 8 H s 103 -0.359735 6 Li px + 12 0.355285 1 Li py 15 -0.354499 1 Li px + 104 0.355601 6 Li py 105 -0.355381 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.143598D-01 - MO Center= -6.2D-02, 2.6D-01, 5.4D-02, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.143553D-01 + MO Center= -6.1D-02, 2.6D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.255941 7 Li px 70 0.245326 5 Li px - 72 0.245510 5 Li pz 130 -0.243341 7 Li pz - 14 0.202910 1 Li s 124 -0.201069 7 Li px - 126 -0.200489 7 Li pz 66 0.199077 5 Li px - 68 0.199193 5 Li pz 11 -0.174656 1 Li px + 128 -0.256179 7 Li px 70 0.245579 5 Li px + 72 0.245768 5 Li pz 130 -0.243554 7 Li pz + 14 0.205293 1 Li s 124 -0.201058 7 Li px + 126 -0.200477 7 Li pz 66 0.199073 5 Li px + 68 0.199183 5 Li pz 11 -0.174963 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.720911D-02 + Vector 15 Occ=0.000000D+00 E=-9.718822D-02 MO Center= 6.1D-02, 1.9D+00, 3.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.586102 7 Li s 73 -1.567221 5 Li s - 14 1.505763 1 Li s 102 1.466183 6 Li s - 43 0.845132 3 H s 150 0.749746 8 H s - 72 -0.634633 5 Li pz 128 -0.619180 7 Li px - 53 -0.612743 4 H s 33 -0.607818 2 H s + 131 -1.635197 7 Li s 73 -1.614277 5 Li s + 14 1.550035 1 Li s 102 1.517642 6 Li s + 43 0.849493 3 H s 150 0.753890 8 H s + 72 -0.636756 5 Li pz 128 -0.621252 7 Li px + 53 -0.615975 4 H s 33 -0.611053 2 H s - Vector 16 Occ=0.000000D+00 E=-9.218003D-02 - MO Center= -3.3D-02, -1.2D+00, -1.0D-02, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.214312D-02 + MO Center= -3.3D-02, -1.2D+00, -9.8D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.860762 5 Li s 131 -1.841308 7 Li s - 127 1.443219 7 Li s 69 -1.427669 5 Li s - 33 0.735457 2 H s 53 -0.729147 4 H s - 72 -0.475787 5 Li pz 128 0.474281 7 Li px - 130 -0.464937 7 Li pz 13 -0.455818 1 Li pz + 73 2.026745 5 Li s 131 -2.007115 7 Li s + 127 1.448884 7 Li s 69 -1.433350 5 Li s + 33 0.741693 2 H s 53 -0.735350 4 H s + 72 -0.476598 5 Li pz 128 0.475054 7 Li px + 130 -0.465637 7 Li pz 13 -0.457970 1 Li pz - Vector 17 Occ=0.000000D+00 E=-8.568136D-02 - MO Center= 9.0D-03, 1.8D+00, 1.9D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.561384D-02 + MO Center= 9.3D-03, 1.8D+00, 1.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.316681 6 Li s 14 7.161585 1 Li s - 10 -3.808241 1 Li s 98 3.809356 6 Li s - 104 -0.981362 6 Li py 16 0.893483 1 Li py - 15 0.883951 1 Li px 17 0.876728 1 Li pz - 103 0.861553 6 Li px 105 0.844409 6 Li pz + 102 -7.474792 6 Li s 14 7.315743 1 Li s + 10 -3.816243 1 Li s 98 3.817003 6 Li s + 104 -0.981934 6 Li py 15 0.898821 1 Li px + 16 0.892898 1 Li py 17 0.891441 1 Li pz + 103 0.876639 6 Li px 105 0.859130 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.618712D-02 - MO Center= 3.4D-02, 1.1D+00, 3.9D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.608081D-02 + MO Center= 3.4D-02, 1.0D+00, 3.9D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.410746 1 Li s 98 1.397954 6 Li s - 73 -1.147650 5 Li s 131 -1.138061 7 Li s - 33 -0.552790 2 H s 53 -0.551827 4 H s - 14 0.428000 1 Li s 75 0.303377 5 Li py - 11 0.301182 1 Li px 133 0.301602 7 Li py + 10 1.406205 1 Li s 98 1.391586 6 Li s + 73 -1.121898 5 Li s 131 -1.114293 7 Li s + 33 -0.567597 2 H s 53 -0.566571 4 H s + 14 0.401665 1 Li s 75 0.308390 5 Li py + 133 0.307394 7 Li py 11 0.301503 1 Li px - Vector 19 Occ=0.000000D+00 E=-6.623602D-02 - MO Center= -1.4D-02, -4.1D-01, -1.6D-02, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-6.611870D-02 + MO Center= -1.3D-02, -4.1D-01, -1.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.940185 5 Li pz 128 0.922431 7 Li px - 130 -0.911408 7 Li pz 70 0.898711 5 Li px - 33 -0.814489 2 H s 53 0.815899 4 H s - 13 0.778696 1 Li pz 101 0.768371 6 Li pz - 11 -0.761683 1 Li px 99 -0.753497 6 Li px + 72 -0.957890 5 Li pz 128 0.939787 7 Li px + 130 -0.929039 7 Li pz 70 0.916096 5 Li px + 33 -0.837634 2 H s 53 0.839313 4 H s + 13 0.790505 1 Li pz 101 0.780457 6 Li pz + 11 -0.773376 1 Li px 99 -0.765224 6 Li px - Vector 20 Occ=0.000000D+00 E=-6.218314D-02 - MO Center= 2.4D-02, 3.5D+00, 1.1D-02, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.196007D-02 + MO Center= 3.4D-02, 3.5D+00, 2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.385942 5 Li s 131 -6.125777 7 Li s - 127 1.337925 7 Li s 69 -1.239959 5 Li s - 74 -1.099181 5 Li px 76 1.080872 5 Li pz - 129 -1.085671 7 Li py 134 1.080160 7 Li pz - 71 1.053809 5 Li py 132 -1.043613 7 Li px + 73 7.102063 5 Li s 131 -6.867628 7 Li s + 127 1.396138 7 Li s 69 -1.299618 5 Li s + 74 -1.178397 5 Li px 76 1.166312 5 Li pz + 134 1.163376 7 Li pz 132 -1.130579 7 Li px + 129 -1.103180 7 Li py 71 1.071672 5 Li py - Vector 21 Occ=0.000000D+00 E=-6.143235D-02 - MO Center= -1.2D-01, -1.3D+00, -1.4D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.114627D-02 + MO Center= -1.3D-01, -1.2D+00, -1.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.878085 7 Li s 73 -8.688389 5 Li s - 14 8.431074 1 Li s 102 8.232595 6 Li s - 69 -3.285327 5 Li s 127 -3.255669 7 Li s - 98 2.121696 6 Li s 10 1.777634 1 Li s - 53 1.598197 4 H s 33 1.582637 2 H s + 131 -8.755070 7 Li s 73 -8.542700 5 Li s + 14 8.394209 1 Li s 102 7.987542 6 Li s + 69 -3.426920 5 Li s 127 -3.394674 7 Li s + 98 2.208341 6 Li s 10 1.870553 1 Li s + 53 1.680784 4 H s 33 1.663511 2 H s - Vector 22 Occ=0.000000D+00 E=-6.129869D-02 - MO Center= 4.3D-02, 5.8D-01, 5.1D-02, r^2= 5.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.097851D-02 + MO Center= 3.9D-02, 6.7D-01, 3.8D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.361531 7 Li s 14 -1.226661 1 Li s - 73 1.215383 5 Li s 102 -1.220912 6 Li s - 132 1.024922 7 Li px 74 -1.015305 5 Li px - 76 -0.758160 5 Li pz 134 0.721189 7 Li pz - 69 0.487294 5 Li s 127 0.458878 7 Li s + 131 -1.073896 7 Li s 74 1.023386 5 Li px + 132 -1.023587 7 Li px 14 0.986390 1 Li s + 73 -0.974482 5 Li s 102 0.956825 6 Li s + 76 0.809587 5 Li pz 134 -0.778922 7 Li pz + 70 0.427865 5 Li px 128 -0.416321 7 Li px - Vector 23 Occ=0.000000D+00 E=-5.931332D-02 - MO Center= -3.8D-04, -7.8D-01, -1.5D-02, r^2= 3.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.910864D-02 + MO Center= 2.2D-02, -8.4D-01, -4.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.443041 1 Li pz 103 2.425967 6 Li px - 105 -2.163733 6 Li pz 15 -2.117771 1 Li px - 74 -1.714367 5 Li px 76 -1.701574 5 Li pz - 13 1.553238 1 Li pz 99 1.528892 6 Li px - 132 1.417885 7 Li px 101 -1.410775 6 Li pz + 17 2.344535 1 Li pz 103 2.324263 6 Li px + 105 -2.094877 6 Li pz 15 -2.049505 1 Li px + 74 -1.603353 5 Li px 76 -1.595342 5 Li pz + 13 1.583866 1 Li pz 99 1.558861 6 Li px + 101 -1.440805 6 Li pz 11 -1.413506 1 Li px - Vector 24 Occ=0.000000D+00 E=-5.926278D-02 - MO Center= -1.4D-02, -1.5D+00, -6.1D-02, r^2= 3.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.901863D-02 + MO Center= -4.0D-02, -1.1D+00, -2.7D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.923552 1 Li py 104 -2.755053 6 Li py - 12 2.045228 1 Li py 100 -1.992250 6 Li py - 134 1.436007 7 Li pz 10 1.426320 1 Li s - 105 -1.405247 6 Li pz 132 1.359603 7 Li px - 15 -1.299674 1 Li px 150 1.268277 8 H s + 16 2.842109 1 Li py 104 -2.693268 6 Li py + 12 2.081648 1 Li py 100 -2.036723 6 Li py + 105 -1.557319 6 Li pz 15 -1.461603 1 Li px + 134 1.401558 7 Li pz 132 1.357504 7 Li px + 103 -1.152475 6 Li px 74 1.126746 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.849965D-02 - MO Center= -4.6D-03, -1.3D+00, 6.6D-02, r^2= 4.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.819828D-02 + MO Center= 8.5D-03, -1.6D+00, 6.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.513935 1 Li s 150 2.794538 8 H s - 98 -2.696429 6 Li s 14 2.680199 1 Li s - 43 -2.567024 3 H s 15 1.355661 1 Li px - 105 1.295409 6 Li pz 17 1.236908 1 Li pz - 103 1.222144 6 Li px 11 1.151248 1 Li px + 10 3.749870 1 Li s 150 3.087522 8 H s + 98 -2.875989 6 Li s 43 -2.843518 3 H s + 102 1.910529 6 Li s 131 -1.193628 7 Li s + 73 -1.175389 5 Li s 11 1.089401 1 Li px + 101 1.052921 6 Li pz 13 1.019479 1 Li pz - Vector 26 Occ=0.000000D+00 E=-5.635654D-02 - MO Center= -1.7D-01, -2.4D+00, -1.9D-01, r^2= 4.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.576823D-02 + MO Center= -1.3D-01, -1.0D+00, -1.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.154755 5 Li s 102 8.109793 6 Li s - 131 -8.026381 7 Li s 14 7.771097 1 Li s - 98 2.990099 6 Li s 10 2.738528 1 Li s - 69 -2.749656 5 Li s 127 -2.725192 7 Li s - 75 1.926313 5 Li py 133 1.910836 7 Li py + 73 -10.794693 5 Li s 102 10.639598 6 Li s + 131 -10.650733 7 Li s 14 10.457262 1 Li s + 98 4.048150 6 Li s 10 3.685997 1 Li s + 69 -3.505241 5 Li s 127 -3.482131 7 Li s + 75 2.378154 5 Li py 133 2.359071 7 Li py - Vector 27 Occ=0.000000D+00 E=-5.523211D-02 - MO Center= 2.0D-01, 8.0D-01, 2.2D-01, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.466457D-02 + MO Center= 1.5D-01, -5.8D-01, 1.6D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.408802 6 Li s 73 -9.245344 5 Li s - 131 -9.188173 7 Li s 14 8.568557 1 Li s - 98 4.859955 6 Li s 10 4.488031 1 Li s - 69 -3.544512 5 Li s 127 -3.548251 7 Li s - 75 1.890016 5 Li py 133 1.876750 7 Li py + 73 -5.105008 5 Li s 102 5.114548 6 Li s + 131 -5.065677 7 Li s 14 4.650371 1 Li s + 98 4.148046 6 Li s 10 3.836267 1 Li s + 69 -2.894904 5 Li s 127 -2.907256 7 Li s + 33 -1.222670 2 H s 53 -1.224838 4 H s - Vector 28 Occ=0.000000D+00 E=-4.457595D-02 - MO Center= -8.2D-02, -7.0D-01, 7.0D-02, r^2= 4.0D+01 + Vector 28 Occ=0.000000D+00 E=-4.423210D-02 + MO Center= -7.0D-02, -5.7D-01, 6.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.558679 5 Li s 131 -32.102039 7 Li s - 69 10.349130 5 Li s 127 -8.468139 7 Li s - 14 -5.800275 1 Li s 102 -4.831617 6 Li s - 74 -4.692734 5 Li px 75 -4.702142 5 Li py - 76 4.595237 5 Li pz 33 4.039797 2 H s + 73 41.004903 5 Li s 131 -30.371348 7 Li s + 69 10.648715 5 Li s 127 -8.599404 7 Li s + 14 -5.879824 1 Li s 102 -4.938643 6 Li s + 75 -4.535643 5 Li py 74 -4.511790 5 Li px + 76 4.417069 5 Li pz 33 4.080999 2 H s - Vector 29 Occ=0.000000D+00 E=-4.450906D-02 - MO Center= 7.5D-02, -1.1D+00, -7.8D-02, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.416943D-02 + MO Center= 6.2D-02, -9.8D-01, -6.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 41.543281 7 Li s 14 -36.660375 1 Li s - 102 -36.224875 6 Li s 73 30.196619 5 Li s - 10 -8.642839 1 Li s 98 -8.585844 6 Li s - 127 8.028868 7 Li s 104 -6.255933 6 Li py - 16 -6.003563 1 Li py 133 -5.372952 7 Li py + 131 40.231704 7 Li s 14 -35.447084 1 Li s + 102 -34.750435 6 Li s 73 28.819801 5 Li s + 10 -8.962752 1 Li s 98 -8.927085 6 Li s + 127 8.333469 7 Li s 104 -6.026572 6 Li py + 16 -5.820634 1 Li py 69 5.252240 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.134789D-02 - MO Center= 4.3D-02, 1.8D+00, -7.8D-02, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.064482D-02 + MO Center= 4.6D-02, 1.8D+00, -5.2D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.968519 6 Li s 131 -2.760905 7 Li s - 10 -2.680535 1 Li s 98 -2.412540 6 Li s - 73 -2.179075 5 Li s 69 1.886957 5 Li s - 127 1.868525 7 Li s 14 1.790395 1 Li s - 133 1.130438 7 Li py 75 1.104880 5 Li py + 102 4.743861 6 Li s 131 -4.583073 7 Li s + 73 -4.096529 5 Li s 14 3.823187 1 Li s + 10 -2.079079 1 Li s 98 -1.857098 6 Li s + 69 1.521114 5 Li s 127 1.485053 7 Li s + 133 1.382157 7 Li py 75 1.362150 5 Li py - Vector 31 Occ=0.000000D+00 E=-4.021381D-02 - MO Center= 3.7D-02, 3.6D-01, 3.5D-02, r^2= 5.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.939129D-02 + MO Center= 3.3D-02, 6.1D-01, 3.2D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.448116 6 Li s 14 -17.172137 1 Li s - 150 -5.505151 8 H s 43 5.323703 3 H s - 98 2.548476 6 Li s 103 -1.707396 6 Li px - 105 -1.677575 6 Li pz 10 -1.611201 1 Li s - 15 -1.528750 1 Li px 17 -1.489990 1 Li pz + 102 -23.261193 6 Li s 14 21.403075 1 Li s + 150 5.371215 8 H s 43 -5.207527 3 H s + 98 -2.320403 6 Li s 103 2.092557 6 Li px + 105 2.056147 6 Li pz 15 1.958815 1 Li px + 17 1.915018 1 Li pz 10 1.506717 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.915613D-02 - MO Center= -8.9D-02, -1.4D+00, 3.2D-02, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.808185D-02 + MO Center= -7.6D-02, -1.4D+00, 2.0D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.925129 5 Li s 131 -20.769548 7 Li s - 134 3.826436 7 Li pz 76 3.804955 5 Li pz - 74 -3.776461 5 Li px 132 -3.748964 7 Li px - 69 -1.889426 5 Li s 127 1.874641 7 Li s - 15 -0.931038 1 Li px 17 0.904523 1 Li pz + 73 21.210782 5 Li s 131 -21.091723 7 Li s + 76 3.832920 5 Li pz 134 3.848215 7 Li pz + 74 -3.794150 5 Li px 132 -3.774351 7 Li px + 69 -1.202651 5 Li s 127 1.190871 7 Li s + 15 -0.948675 1 Li px 17 0.927219 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.502880D-02 - MO Center= 6.1D-02, 1.3D-01, 6.4D-02, r^2= 8.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.356902D-02 + MO Center= 6.4D-02, 5.4D-02, 6.6D-02, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.405439 1 Li s 102 -77.321427 6 Li s - 15 8.827474 1 Li px 17 8.754257 1 Li pz - 103 8.642550 6 Li px 105 8.514103 6 Li pz - 104 -6.378438 6 Li py 16 5.780133 1 Li py - 98 5.442932 6 Li s 10 -5.183015 1 Li s + 14 68.924725 1 Li s 102 -68.846825 6 Li s + 15 7.976132 1 Li px 17 7.907115 1 Li pz + 103 7.813649 6 Li px 105 7.702884 6 Li pz + 98 6.513333 6 Li s 10 -6.260779 1 Li s + 104 -5.611830 6 Li py 16 5.068649 1 Li py - Vector 34 Occ=0.000000D+00 E=-3.065973D-02 - MO Center= -3.8D-02, 9.0D-01, -3.3D-02, r^2= 8.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.920622D-02 + MO Center= -2.7D-02, 1.3D+00, -3.1D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.814716 7 Li s 69 3.784684 5 Li s - 14 -1.825914 1 Li s 33 -1.658617 2 H s - 53 -1.651906 4 H s 15 -1.554974 1 Li px - 131 1.560914 7 Li s 17 -1.540794 1 Li pz - 73 1.501633 5 Li s 103 1.381487 6 Li px + 127 3.973651 7 Li s 69 3.946080 5 Li s + 102 1.735236 6 Li s 98 -1.593420 6 Li s + 10 -1.421760 1 Li s 33 -1.312371 2 H s + 53 -1.308751 4 H s 15 -1.299690 1 Li px + 17 -1.298812 1 Li pz 75 1.300637 5 Li py - Vector 35 Occ=0.000000D+00 E=-2.594857D-02 - MO Center= 8.7D-02, 3.7D+00, 6.5D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.486649D-02 + MO Center= 9.4D-02, 3.5D+00, 7.6D-02, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.641316 5 Li s 131 -51.509163 7 Li s - 134 7.249626 7 Li pz 74 -7.161154 5 Li px - 75 -7.011889 5 Li py 76 6.949577 5 Li pz - 133 6.918510 7 Li py 132 -6.877228 7 Li px - 15 -3.542850 1 Li px 17 3.536944 1 Li pz + 73 50.559941 5 Li s 131 -50.376214 7 Li s + 134 7.391563 7 Li pz 74 -7.304292 5 Li px + 76 7.072056 5 Li pz 132 -6.989632 7 Li px + 75 -6.498642 5 Li py 133 6.398234 7 Li py + 15 -3.230866 1 Li px 17 3.202396 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.443072D-02 - MO Center= -1.4D-02, -1.4D+00, -2.7D-02, r^2= 7.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.304508D-02 + MO Center= -2.6D-02, -1.2D+00, -2.5D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.872998 7 Li s 73 13.578757 5 Li s - 133 5.930779 7 Li py 75 -5.874405 5 Li py - 127 4.966747 7 Li s 69 -4.891159 5 Li s - 105 4.303355 6 Li pz 17 4.267511 1 Li pz - 103 -4.215690 6 Li px 15 -4.131419 1 Li px + 73 18.608279 5 Li s 131 -18.568996 7 Li s + 75 -6.483978 5 Li py 133 6.484991 7 Li py + 127 4.644104 7 Li s 17 4.604789 1 Li pz + 69 -4.594611 5 Li s 105 4.603893 6 Li pz + 15 -4.500392 1 Li px 103 -4.486354 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.336998D-02 - MO Center= -8.0D-02, -6.5D-01, -4.1D-02, r^2= 9.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.165686D-02 + MO Center= 2.5D-01, -3.0D-01, -3.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.414604 1 Li s 131 -50.609024 7 Li s - 73 -50.100491 5 Li s 102 48.585073 6 Li s - 104 8.436557 6 Li py 16 8.150874 1 Li py - 75 7.437015 5 Li py 133 7.415754 7 Li py - 98 -7.154922 6 Li s 10 -6.638314 1 Li s + 103 8.047596 6 Li px 14 7.974238 1 Li s + 17 7.989496 1 Li pz 102 -6.802921 6 Li s + 76 -5.736181 5 Li pz 74 -5.553928 5 Li px + 16 -4.225261 1 Li py 104 4.212920 6 Li py + 13 -2.035217 1 Li pz 99 -2.030421 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.297872D-02 - MO Center= -1.1D-03, -1.4D-01, -4.1D-02, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.163700D-02 + MO Center= -2.6D-01, -5.2D-01, 2.9D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -6.378619 1 Li pz 103 -6.361482 6 Li px - 105 5.932660 6 Li pz 15 5.902793 1 Li px - 74 4.643907 5 Li px 76 4.573592 5 Li pz - 132 -4.540000 7 Li px 134 -4.290242 7 Li pz - 13 1.502514 1 Li pz 99 1.500535 6 Li px + 102 10.986349 6 Li s 105 -8.023244 6 Li pz + 14 -7.646941 1 Li s 15 -7.435310 1 Li px + 16 6.244414 1 Li py 134 5.532563 7 Li pz + 104 -5.407517 6 Li py 132 5.325858 7 Li px + 98 -2.572941 6 Li s 10 2.155867 1 Li s - Vector 39 Occ=0.000000D+00 E=-2.281213D-02 - MO Center= -1.7D-02, -6.8D-01, 1.6D-02, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.153931D-02 + MO Center= -1.1D-01, -1.1D+00, -7.7D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.897271 6 Li s 14 13.584906 1 Li s - 16 -7.257720 1 Li py 104 6.672810 6 Li py - 105 5.773580 6 Li pz 15 5.455859 1 Li px - 103 5.387080 6 Li px 17 4.941903 1 Li pz - 134 -3.519962 7 Li pz 132 -3.410259 7 Li px + 14 54.258042 1 Li s 131 -51.837560 7 Li s + 73 -51.154882 5 Li s 102 49.000316 6 Li s + 104 8.671274 6 Li py 16 8.364771 1 Li py + 133 7.562193 7 Li py 75 7.523049 5 Li py + 98 -6.669869 6 Li s 10 -6.002497 1 Li s - Vector 40 Occ=0.000000D+00 E=-1.825056D-02 - MO Center= 3.8D-03, -5.1D-01, 5.6D-03, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.738157D-02 + MO Center= 1.4D-02, -6.8D-01, 1.4D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -129.861213 6 Li s 14 128.236856 1 Li s - 10 21.816252 1 Li s 98 -21.665349 6 Li s - 15 15.353625 1 Li px 17 15.123647 1 Li pz - 103 15.183986 6 Li px 105 14.941355 6 Li pz - 104 -8.787515 6 Li py 16 7.457863 1 Li py + 102 -133.832395 6 Li s 14 131.631774 1 Li s + 10 21.838496 1 Li s 98 -21.633657 6 Li s + 15 15.753221 1 Li px 103 15.627816 6 Li px + 17 15.518069 1 Li pz 105 15.371264 6 Li pz + 104 -9.172984 6 Li py 16 7.719875 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.424097D-02 - MO Center= -4.3D-02, -2.1D+00, -4.6D-02, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.331445D-02 + MO Center= -4.3D-02, -2.2D+00, -4.6D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.026443 6 Li s 131 -17.931791 7 Li s - 73 -17.734025 5 Li s 14 16.553265 1 Li s - 69 -8.231403 5 Li s 127 -8.253382 7 Li s - 98 5.907490 6 Li s 10 5.162563 1 Li s - 100 3.326051 6 Li py 133 3.262726 7 Li py + 102 18.407337 6 Li s 131 -16.360073 7 Li s + 73 -16.149094 5 Li s 14 15.009260 1 Li s + 69 -8.235763 5 Li s 127 -8.257167 7 Li s + 98 5.992792 6 Li s 10 5.263511 1 Li s + 100 3.323536 6 Li py 12 3.222797 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.016572D-02 - MO Center= -4.6D-03, -8.8D-02, -5.7D-03, r^2= 5.5D+01 + Vector 42 Occ=0.000000D+00 E=-9.585574D-03 + MO Center= -8.0D-03, -1.6D-01, -8.0D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.032373 1 Li px 105 1.019036 6 Li pz - 17 -0.993702 1 Li pz 103 -0.996172 6 Li px - 128 -0.882891 7 Li px 70 0.858895 5 Li px - 72 0.863127 5 Li pz 130 -0.825738 7 Li pz - 13 0.775391 1 Li pz 99 0.759949 6 Li px + 15 1.128757 1 Li px 105 1.110500 6 Li pz + 17 -1.087229 1 Li pz 103 -1.086014 6 Li px + 128 -0.868487 7 Li px 70 0.845582 5 Li px + 72 0.848289 5 Li pz 130 -0.811511 7 Li pz + 13 0.790107 1 Li pz 99 0.774325 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.907292D-03 - MO Center= 2.8D-02, -8.9D-02, 3.1D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.181564D-03 + MO Center= 2.7D-02, -1.2D-01, 3.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.090098 1 Li s 102 -52.217869 6 Li s - 10 20.821457 1 Li s 98 -20.660424 6 Li s - 150 -5.668385 8 H s 11 5.628229 1 Li px - 13 5.581836 1 Li pz 99 5.542282 6 Li px - 43 5.509446 3 H s 101 5.478833 6 Li pz + 14 50.706521 1 Li s 102 -50.779623 6 Li s + 10 20.699548 1 Li s 98 -20.553031 6 Li s + 150 -5.668824 8 H s 11 5.592265 1 Li px + 13 5.545805 1 Li pz 43 5.507744 3 H s + 99 5.508018 6 Li px 101 5.445066 6 Li pz - Vector 44 Occ=0.000000D+00 E= 8.195366D-03 - MO Center= 1.6D-02, 7.2D-01, -2.5D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 8.569348D-03 + MO Center= 8.6D-03, 6.9D-01, -1.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.005988 1 Li s 73 -29.800217 5 Li s - 131 -29.223965 7 Li s 102 27.983377 6 Li s - 75 4.688806 5 Li py 133 4.601081 7 Li py - 16 3.982561 1 Li py 104 3.956741 6 Li py - 127 2.993555 7 Li s 69 2.945637 5 Li s + 14 30.001385 1 Li s 73 -30.076588 5 Li s + 131 -29.080564 7 Li s 102 28.149891 6 Li s + 75 4.700445 5 Li py 133 4.595370 7 Li py + 16 3.988028 1 Li py 104 3.973447 6 Li py + 74 2.884431 5 Li px 134 2.799197 7 Li pz - Vector 45 Occ=0.000000D+00 E= 8.645179D-03 - MO Center= 2.3D-02, 9.1D-01, -4.5D-03, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 8.897542D-03 + MO Center= 2.9D-02, 8.9D-01, -1.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.809357 5 Li s 131 -30.926686 7 Li s - 134 5.081368 7 Li pz 74 -5.027375 5 Li px - 76 5.012516 5 Li pz 132 -4.974291 7 Li px - 69 -4.802404 5 Li s 127 4.804939 7 Li s - 33 -4.769342 2 H s 53 4.741952 4 H s + 131 -31.774710 7 Li s 73 31.255886 5 Li s + 134 5.190882 7 Li pz 74 -5.096998 5 Li px + 76 5.081583 5 Li pz 132 -5.077492 7 Li px + 33 -4.842083 2 H s 53 4.837009 4 H s + 127 4.689445 7 Li s 69 -4.649869 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.474711D-02 - MO Center= 7.5D-02, 2.5D-01, -6.0D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.497774D-02 + MO Center= 7.1D-02, 2.4D-01, -5.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.005708 7 Li s 73 34.895336 5 Li s - 127 -6.444618 7 Li s 69 5.657115 5 Li s - 53 5.445312 4 H s 133 4.999168 7 Li py - 33 -4.850762 2 H s 75 -4.808371 5 Li py - 134 3.895255 7 Li pz 132 -3.695893 7 Li px + 131 -36.428327 7 Li s 73 34.441183 5 Li s + 127 -6.517395 7 Li s 69 5.778238 5 Li s + 53 5.390105 4 H s 133 5.008153 7 Li py + 33 -4.832622 2 H s 75 -4.829871 5 Li py + 134 3.777674 7 Li pz 132 -3.580931 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.513779D-02 - MO Center= -8.8D-02, 2.3D-01, 9.0D-02, r^2= 3.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.540479D-02 + MO Center= -8.5D-02, 2.5D-01, 8.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -18.187275 5 Li s 102 17.831240 6 Li s - 14 17.462456 1 Li s 131 -15.466539 7 Li s - 69 -10.359747 5 Li s 127 -9.814751 7 Li s - 33 6.896505 2 H s 53 6.492265 4 H s - 98 3.786560 6 Li s 71 3.763410 5 Li py + 73 -17.665882 5 Li s 102 17.423723 6 Li s + 14 17.075794 1 Li s 131 -15.187968 7 Li s + 69 -10.406586 5 Li s 127 -9.887667 7 Li s + 33 6.862765 2 H s 53 6.491421 4 H s + 98 3.844188 6 Li s 71 3.766232 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.673035D-02 - MO Center= 3.8D-02, 1.3D+00, 5.2D-02, r^2= 4.0D+01 + Vector 48 Occ=0.000000D+00 E= 2.704695D-02 + MO Center= 3.9D-02, 1.3D+00, 5.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 16.381665 5 Li s 127 16.454856 7 Li s - 43 -9.510654 3 H s 150 -8.919412 8 H s - 10 -4.306870 1 Li s 33 -3.916028 2 H s - 98 -3.916122 6 Li s 53 -3.877896 4 H s - 130 -3.527998 7 Li pz 70 -3.449598 5 Li px + 69 16.488937 5 Li s 127 16.560562 7 Li s + 43 -9.527669 3 H s 150 -8.932336 8 H s + 10 -4.353164 1 Li s 33 -3.970537 2 H s + 98 -3.965694 6 Li s 53 -3.931529 4 H s + 130 -3.544836 7 Li pz 70 -3.466197 5 Li px - Vector 49 Occ=0.000000D+00 E= 3.198772D-02 - MO Center= -1.6D-02, -5.6D-01, -1.9D-03, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 3.220757D-02 + MO Center= -1.6D-02, -5.6D-01, -1.6D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.726847 7 Li s 73 27.296882 5 Li s - 127 7.533487 7 Li s 69 -7.271235 5 Li s - 33 5.432072 2 H s 53 -5.453861 4 H s - 133 3.232462 7 Li py 75 -3.194067 5 Li py - 134 3.095261 7 Li pz 74 -3.045094 5 Li px + 131 -28.473378 7 Li s 73 28.032138 5 Li s + 127 7.516267 7 Li s 69 -7.251111 5 Li s + 33 5.387054 2 H s 53 -5.408598 4 H s + 133 3.332301 7 Li py 75 -3.292856 5 Li py + 134 3.173037 7 Li pz 74 -3.121123 5 Li px - Vector 50 Occ=0.000000D+00 E= 3.264165D-02 - MO Center= -1.8D-02, -3.1D-01, -2.2D-02, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 3.291733D-02 + MO Center= -1.8D-02, -3.0D-01, -2.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.918468 1 Li s 102 -69.709981 6 Li s - 10 -22.400126 1 Li s 98 22.446262 6 Li s - 15 7.561749 1 Li px 17 7.545027 1 Li pz - 103 7.373060 6 Li px 105 7.315730 6 Li pz - 104 -5.404267 6 Li py 16 4.933706 1 Li py + 14 71.343045 1 Li s 102 -71.128796 6 Li s + 10 -22.246457 1 Li s 98 22.281562 6 Li s + 15 7.719515 1 Li px 17 7.702554 1 Li pz + 103 7.526698 6 Li px 105 7.468266 6 Li pz + 104 -5.518549 6 Li py 16 5.038731 1 Li py - Vector 51 Occ=0.000000D+00 E= 4.141529D-02 - MO Center= 6.7D-03, -2.7D-01, -7.1D-03, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 4.159042D-02 + MO Center= 7.0D-03, -2.7D-01, -6.9D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.296640 6 Li s 14 30.995176 1 Li s - 73 -30.928978 5 Li s 131 -30.770285 7 Li s - 69 20.286214 5 Li s 127 20.312152 7 Li s - 10 -16.945962 1 Li s 98 -16.807032 6 Li s - 43 -8.932916 3 H s 150 -8.274717 8 H s + 102 31.798747 6 Li s 14 31.431178 1 Li s + 73 -31.395597 5 Li s 131 -31.234145 7 Li s + 69 20.229132 5 Li s 127 20.254709 7 Li s + 10 -16.950356 1 Li s 98 -16.820100 6 Li s + 43 -8.932475 3 H s 150 -8.270827 8 H s - Vector 52 Occ=0.000000D+00 E= 4.561392D-02 - MO Center= 2.3D-02, -2.4D-02, -6.0D-02, r^2= 2.1D+01 + Vector 52 Occ=0.000000D+00 E= 4.577615D-02 + MO Center= 2.2D-02, -3.0D-02, -5.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.113159 6 Li s 14 20.416855 1 Li s - 43 7.642538 3 H s 150 -7.565505 8 H s - 98 2.907091 6 Li s 17 2.744110 1 Li pz - 103 2.756140 6 Li px 15 2.619172 1 Li px - 10 -2.545353 1 Li s 105 2.553390 6 Li pz + 102 -22.094502 6 Li s 14 21.356146 1 Li s + 43 7.636587 3 H s 150 -7.565356 8 H s + 98 3.019543 6 Li s 103 2.877325 6 Li px + 17 2.861721 1 Li pz 15 2.739105 1 Li px + 105 2.673296 6 Li pz 10 -2.656857 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.755677D-02 - MO Center= -5.0D-02, -9.6D-02, 3.6D-02, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.777077D-02 + MO Center= -4.9D-02, -9.8D-02, 3.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.588504 1 Li px 105 2.598762 6 Li pz - 103 -2.524653 6 Li px 17 -2.494172 1 Li pz - 101 -2.221573 6 Li pz 13 2.207644 1 Li pz - 11 -2.181387 1 Li px 99 2.154128 6 Li px - 132 -1.938183 7 Li px 74 1.921996 5 Li px + 15 2.640978 1 Li px 105 2.650886 6 Li pz + 103 -2.577630 6 Li px 17 -2.544150 1 Li pz + 101 -2.230651 6 Li pz 13 2.216536 1 Li pz + 11 -2.188966 1 Li px 99 2.161556 6 Li px + 132 -1.975964 7 Li px 74 1.959358 5 Li px - Vector 54 Occ=0.000000D+00 E= 5.097965D-02 + Vector 54 Occ=0.000000D+00 E= 5.102338D-02 MO Center= -1.1D-02, -1.0D+00, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.047711 1 Li s 131 -9.230419 7 Li s - 73 -9.049288 5 Li s 102 8.773634 6 Li s - 33 -8.665839 2 H s 53 -8.617330 4 H s - 67 -2.593310 5 Li py 125 -2.593147 7 Li py - 43 1.971813 3 H s 96 -1.867162 6 Li py + 14 10.480572 1 Li s 131 -9.575812 7 Li s + 73 -9.391638 5 Li s 102 9.041216 6 Li s + 33 -8.637060 2 H s 53 -8.589112 4 H s + 67 -2.587425 5 Li py 125 -2.587404 7 Li py + 43 1.953726 3 H s 96 -1.868064 6 Li py - Vector 55 Occ=0.000000D+00 E= 5.294382D-02 - MO Center= -2.5D-02, -8.8D-01, -2.5D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.316753D-02 + MO Center= -2.5D-02, -9.0D-01, -2.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.740458 1 Li s 102 -27.838168 6 Li s - 103 4.654786 6 Li px 15 4.626669 1 Li px - 105 4.628916 6 Li pz 17 4.522210 1 Li pz - 12 2.806181 1 Li py 98 2.727013 6 Li s - 100 -2.695035 6 Li py 10 -2.645729 1 Li s + 14 27.787532 1 Li s 102 -27.916768 6 Li s + 103 4.686689 6 Li px 15 4.654528 1 Li px + 105 4.661239 6 Li pz 17 4.548486 1 Li pz + 12 2.825348 1 Li py 100 -2.715763 6 Li py + 98 2.689013 6 Li s 10 -2.612446 1 Li s - Vector 56 Occ=0.000000D+00 E= 6.184967D-02 + Vector 56 Occ=0.000000D+00 E= 6.197126D-02 MO Center= 7.8D-03, 1.1D+00, 2.3D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.751510 7 Li s 73 21.622560 5 Li s - 127 9.916765 7 Li s 69 -9.760598 5 Li s - 53 4.912860 4 H s 33 -4.844798 2 H s - 75 -3.309721 5 Li py 133 3.301999 7 Li py - 71 3.217482 5 Li py 129 -3.219372 7 Li py + 131 -21.976700 7 Li s 73 21.842770 5 Li s + 127 9.925162 7 Li s 69 -9.767571 5 Li s + 53 4.914288 4 H s 33 -4.846970 2 H s + 75 -3.351308 5 Li py 133 3.344184 7 Li py + 71 3.224595 5 Li py 129 -3.226818 7 Li py - Vector 57 Occ=0.000000D+00 E= 6.788120D-02 + Vector 57 Occ=0.000000D+00 E= 6.798863D-02 MO Center= -2.0D-02, -1.2D+00, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.972514 7 Li s 73 15.854352 5 Li s - 134 2.972301 7 Li pz 76 2.930931 5 Li pz - 74 -2.902263 5 Li px 132 -2.889952 7 Li px - 97 -1.975844 6 Li pz 9 -1.965125 1 Li pz - 95 1.942363 6 Li px 7 1.927606 1 Li px + 131 -15.853577 7 Li s 73 15.734184 5 Li s + 134 2.970250 7 Li pz 76 2.929916 5 Li pz + 74 -2.900028 5 Li px 132 -2.888864 7 Li px + 97 -1.972804 6 Li pz 9 -1.962205 1 Li pz + 95 1.939289 6 Li px 7 1.924657 1 Li px - Vector 58 Occ=0.000000D+00 E= 9.263963D-02 - MO Center= 5.9D-03, -3.2D-02, 6.3D-03, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 9.272499D-02 + MO Center= 6.1D-03, -3.2D-02, 6.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.789668 5 Li s 127 7.797671 7 Li s - 102 -7.639023 6 Li s 73 6.903302 5 Li s - 131 6.870387 7 Li s 14 -6.738770 1 Li s - 43 -6.060229 3 H s 33 -5.919873 2 H s - 53 -5.924256 4 H s 150 -5.815573 8 H s + 102 -7.822434 6 Li s 69 7.782988 5 Li s + 127 7.790580 7 Li s 73 7.082932 5 Li s + 131 7.052398 7 Li s 14 -6.923536 1 Li s + 43 -6.053491 3 H s 33 -5.925408 2 H s + 53 -5.929853 4 H s 150 -5.809982 8 H s - Vector 59 Occ=0.000000D+00 E= 9.864880D-02 - MO Center= 1.2D-02, -1.8D-01, 1.1D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 9.871827D-02 + MO Center= 1.1D-02, -1.8D-01, 1.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 62.354590 1 Li s 102 -62.032025 6 Li s - 98 -12.252030 6 Li s 10 12.087360 1 Li s - 15 6.863790 1 Li px 17 6.790401 1 Li pz - 103 6.664790 6 Li px 105 6.550073 6 Li pz - 6 -5.711260 1 Li s 94 5.577686 6 Li s + 14 62.781703 1 Li s 102 -62.472102 6 Li s + 98 -12.248781 6 Li s 10 12.087269 1 Li s + 15 6.914588 1 Li px 17 6.840827 1 Li pz + 103 6.715723 6 Li px 105 6.600058 6 Li pz + 6 -5.708708 1 Li s 94 5.576036 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.041840D-01 + Vector 60 Occ=0.000000D+00 E= 1.042775D-01 MO Center= -1.8D-02, 2.0D-01, -1.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.444671 6 Li s 131 -8.349590 7 Li s - 73 -8.214557 5 Li s 14 6.226748 1 Li s - 123 4.351261 7 Li s 65 4.315031 5 Li s - 68 3.149718 5 Li pz 126 -3.154310 7 Li pz - 124 3.123729 7 Li px 66 -3.077028 5 Li px + 102 10.477333 6 Li s 131 -8.376707 7 Li s + 73 -8.242083 5 Li s 14 6.252332 1 Li s + 123 4.339737 7 Li s 65 4.303599 5 Li s + 68 3.140712 5 Li pz 126 -3.145431 7 Li pz + 124 3.114798 7 Li px 66 -3.068351 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.431780D-01 - MO Center= -9.9D-03, -7.2D-01, -1.1D-02, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.433066D-01 + MO Center= -1.0D-02, -7.3D-01, -1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.442376 6 Li s 14 11.774121 1 Li s - 131 -11.782960 7 Li s 73 -11.710683 5 Li s - 69 -10.075276 5 Li s 127 -10.116761 7 Li s - 98 6.526506 6 Li s 10 6.365644 1 Li s - 43 3.867545 3 H s 150 3.553921 8 H s + 102 12.412266 6 Li s 14 11.740688 1 Li s + 131 -11.751256 7 Li s 73 -11.678722 5 Li s + 69 -10.086917 5 Li s 127 -10.128494 7 Li s + 98 6.540545 6 Li s 10 6.379373 1 Li s + 43 3.866581 3 H s 150 3.552761 8 H s - Vector 62 Occ=0.000000D+00 E= 1.662988D-01 + Vector 62 Occ=0.000000D+00 E= 1.663009D-01 MO Center= 9.7D-03, 5.2D-01, 3.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.879179 5 Li dxy 145 -0.863492 7 Li dyz - 142 -0.831364 7 Li dxy 87 0.813147 5 Li dyz - 9 0.530220 1 Li pz 7 -0.525560 1 Li px - 97 -0.528074 6 Li pz 88 0.503923 5 Li dzz - 95 0.502422 6 Li px 141 -0.499523 7 Li dxx + 84 0.879067 5 Li dxy 145 -0.863383 7 Li dyz + 142 -0.831243 7 Li dxy 87 0.813021 5 Li dyz + 9 0.530145 1 Li pz 7 -0.525472 1 Li px + 97 -0.527978 6 Li pz 88 0.503988 5 Li dzz + 95 0.502348 6 Li px 141 -0.499588 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.827983D-01 + Vector 63 Occ=0.000000D+00 E= 1.828072D-01 MO Center= -1.9D-02, -5.1D-01, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.096216 1 Li s 102 -16.030681 6 Li s - 94 3.564874 6 Li s 6 -3.493981 1 Li s - 149 -3.017286 8 H s 42 2.977926 3 H s - 97 -2.979276 6 Li pz 9 -2.869342 1 Li pz - 95 -2.512594 6 Li px 7 -2.496302 1 Li px + 14 16.135794 1 Li s 102 -16.073839 6 Li s + 94 3.560732 6 Li s 6 -3.489755 1 Li s + 149 -3.016276 8 H s 42 2.976994 3 H s + 97 -2.977753 6 Li pz 9 -2.867882 1 Li pz + 95 -2.509048 6 Li px 7 -2.492463 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.834007D-01 - MO Center= -5.1D-03, 3.8D-01, 1.3D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 1.834074D-01 + MO Center= -5.2D-03, 3.8D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.949802 5 Li s 131 -5.959581 7 Li s - 14 4.827588 1 Li s 102 -4.819272 6 Li s - 33 -4.035025 2 H s 53 4.007902 4 H s - 32 -2.050015 2 H s 52 1.888350 4 H s - 95 -1.606426 6 Li px 7 -1.558542 1 Li px + 73 5.952340 5 Li s 131 -5.961103 7 Li s + 14 4.861780 1 Li s 102 -4.854490 6 Li s + 33 -4.031012 2 H s 53 4.003745 4 H s + 32 -2.048415 2 H s 52 1.886082 4 H s + 95 -1.609560 6 Li px 7 -1.561558 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.846343D-01 + Vector 65 Occ=0.000000D+00 E= 1.846514D-01 MO Center= -1.8D-02, -3.0D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.971801 1 Li pz 95 0.963148 6 Li px - 7 -0.850066 1 Li px 97 -0.832685 6 Li pz - 28 -0.586211 1 Li dyz 25 0.566611 1 Li dxy - 99 -0.535867 6 Li px 116 0.514733 6 Li dyz - 142 -0.514810 7 Li dxy 113 -0.502461 6 Li dxy + 9 0.971582 1 Li pz 95 0.962923 6 Li px + 7 -0.850611 1 Li px 97 -0.833246 6 Li pz + 28 -0.586386 1 Li dyz 25 0.566764 1 Li dxy + 99 -0.536505 6 Li px 116 0.514862 6 Li dyz + 142 -0.514699 7 Li dxy 113 -0.502631 6 Li dxy - Vector 66 Occ=0.000000D+00 E= 2.026891D-01 + Vector 66 Occ=0.000000D+00 E= 2.027005D-01 MO Center= 1.1D-02, -3.0D-01, 4.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.796902 5 Li s 131 -9.712189 7 Li s - 33 -4.373184 2 H s 53 4.377373 4 H s - 65 -1.744656 5 Li s 123 1.657994 7 Li s - 67 1.412678 5 Li py 125 -1.348954 7 Li py - 134 1.332288 7 Li pz 74 -1.318050 5 Li px + 73 9.798165 5 Li s 131 -9.714609 7 Li s + 33 -4.374216 2 H s 53 4.378421 4 H s + 65 -1.743071 5 Li s 123 1.656913 7 Li s + 67 1.411300 5 Li py 125 -1.347805 7 Li py + 134 1.332088 7 Li pz 74 -1.317764 5 Li px - Vector 67 Occ=0.000000D+00 E= 2.053429D-01 + Vector 67 Occ=0.000000D+00 E= 2.053960D-01 MO Center= -2.5D-03, 2.2D-01, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.936552 7 Li s 14 12.778891 1 Li s - 73 -12.583554 5 Li s 102 12.349159 6 Li s - 123 7.251781 7 Li s 65 7.159694 5 Li s - 69 6.388188 5 Li s 127 6.387302 7 Li s - 43 -4.692711 3 H s 126 -4.540225 7 Li pz + 131 -12.939816 7 Li s 14 12.783472 1 Li s + 73 -12.587455 5 Li s 102 12.351262 6 Li s + 123 7.252676 7 Li s 65 7.160779 5 Li s + 69 6.378012 5 Li s 127 6.377046 7 Li s + 43 -4.690157 3 H s 126 -4.540154 7 Li pz - Vector 68 Occ=0.000000D+00 E= 2.168479D-01 - MO Center= 8.2D-03, -4.9D-01, 2.8D-03, r^2= 1.1D+01 + Vector 68 Occ=0.000000D+00 E= 2.168555D-01 + MO Center= 8.3D-03, -4.9D-01, 3.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -7.588423 5 Li s 127 -7.541045 7 Li s - 14 -7.054323 1 Li s 32 -7.082426 2 H s - 98 7.089080 6 Li s 52 -7.041529 4 H s - 10 6.901062 1 Li s 131 5.681303 7 Li s - 73 5.528591 5 Li s 102 -4.261759 6 Li s + 69 7.596968 5 Li s 127 7.549655 7 Li s + 14 7.083575 1 Li s 32 7.081781 2 H s + 98 -7.094668 6 Li s 52 7.040960 4 H s + 10 -6.906111 1 Li s 131 -5.713113 7 Li s + 73 -5.560283 5 Li s 102 4.295667 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.291828D-01 - MO Center= 1.9D-03, -8.9D-01, -2.2D-03, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.292447D-01 + MO Center= 1.8D-03, -8.9D-01, -2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -37.712699 6 Li s 14 37.378035 1 Li s - 94 9.798169 6 Li s 6 -9.639113 1 Li s - 9 -6.123270 1 Li pz 95 -6.098988 6 Li px - 97 -6.124922 6 Li pz 7 -6.055603 1 Li px - 17 4.011133 1 Li pz 15 3.979494 1 Li px + 102 -37.792466 6 Li s 14 37.454350 1 Li s + 94 9.796647 6 Li s 6 -9.638182 1 Li s + 9 -6.128656 1 Li pz 97 -6.129913 6 Li pz + 95 -6.092874 6 Li px 7 -6.050126 1 Li px + 17 4.023407 1 Li pz 15 3.985487 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.297220D-01 - MO Center= 2.1D-02, 6.7D-01, 8.1D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.297507D-01 + MO Center= 2.1D-02, 6.7D-01, 8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.616334 5 Li s 131 -8.581028 7 Li s - 127 -5.693578 7 Li s 69 5.579337 5 Li s - 14 -2.404695 1 Li s 102 2.368393 6 Li s - 52 -1.974103 4 H s 130 1.933206 7 Li pz - 128 -1.911608 7 Li px 32 1.899377 2 H s + 73 8.603093 5 Li s 131 -8.569138 7 Li s + 127 -5.694538 7 Li s 69 5.580990 5 Li s + 14 -2.573421 1 Li s 102 2.538501 6 Li s + 52 -1.972090 4 H s 130 1.932971 7 Li pz + 128 -1.912857 7 Li px 32 1.898627 2 H s - Vector 71 Occ=0.000000D+00 E= 2.436378D-01 - MO Center= -9.2D-03, -6.6D-02, -2.7D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.436521D-01 + MO Center= -9.3D-03, -6.6D-02, -2.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.907291 5 Li s 127 8.918844 7 Li s - 33 -3.911219 2 H s 53 -3.915468 4 H s - 10 -3.818977 1 Li s 98 -3.607837 6 Li s - 43 -3.319301 3 H s 150 -2.980661 8 H s - 65 2.787460 5 Li s 123 2.780594 7 Li s + 69 8.908384 5 Li s 127 8.919959 7 Li s + 33 -3.911424 2 H s 53 -3.915692 4 H s + 10 -3.818179 1 Li s 98 -3.606619 6 Li s + 43 -3.320259 3 H s 150 -2.981461 8 H s + 65 2.785104 5 Li s 123 2.778328 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.470057D-01 + Vector 72 Occ=0.000000D+00 E= 2.470216D-01 MO Center= -1.1D-02, -5.5D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.101282 1 Li dxx 112 1.102243 6 Li dxx - 29 -1.093529 1 Li dzz 117 -1.097613 6 Li dzz - 28 0.410913 1 Li dyz 127 -0.410020 7 Li s - 83 0.406828 5 Li dxx 141 0.401332 7 Li dxx - 130 0.395915 7 Li pz 88 -0.378600 5 Li dzz + 24 1.101249 1 Li dxx 112 1.102193 6 Li dxx + 29 -1.093492 1 Li dzz 117 -1.097558 6 Li dzz + 28 0.410713 1 Li dyz 127 -0.409823 7 Li s + 83 0.406985 5 Li dxx 141 0.401490 7 Li dxx + 130 0.396131 7 Li pz 88 -0.378742 5 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.611816D-01 + Vector 73 Occ=0.000000D+00 E= 2.612016D-01 MO Center= -2.7D-02, 7.3D-02, -9.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.962910 1 Li s 131 -5.701460 7 Li s - 73 -5.399460 5 Li s 102 4.947248 6 Li s - 123 3.418428 7 Li s 65 3.310480 5 Li s - 8 -3.135182 1 Li py 96 -3.146480 6 Li py - 6 -2.878270 1 Li s 94 -2.643443 6 Li s + 14 5.981046 1 Li s 131 -5.717523 7 Li s + 73 -5.414538 5 Li s 102 4.959719 6 Li s + 123 3.422976 7 Li s 65 3.314869 5 Li s + 8 -3.138236 1 Li py 96 -3.149526 6 Li py + 6 -2.881151 1 Li s 94 -2.645864 6 Li s - Vector 74 Occ=0.000000D+00 E= 2.648442D-01 - MO Center= 1.9D-02, 6.1D-01, 5.3D-04, r^2= 1.8D+01 + Vector 74 Occ=0.000000D+00 E= 2.648774D-01 + MO Center= 1.9D-02, 6.1D-01, 5.0D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.772017 5 Li s 131 -19.798593 7 Li s - 65 -5.629154 5 Li s 123 5.554231 7 Li s - 67 5.342575 5 Li py 125 -5.314588 7 Li py - 66 4.194787 5 Li px 126 -4.193619 7 Li pz - 68 -4.081233 5 Li pz 124 3.975724 7 Li px + 73 19.794341 5 Li s 131 -19.821058 7 Li s + 65 -5.629086 5 Li s 123 5.554037 7 Li s + 67 5.342383 5 Li py 125 -5.314313 7 Li py + 66 4.195173 5 Li px 126 -4.193892 7 Li pz + 68 -4.081633 5 Li pz 124 3.976030 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.794441D-01 + Vector 75 Occ=0.000000D+00 E= 2.794531D-01 MO Center= 2.1D-02, 1.4D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.362848 6 Li s 14 18.833039 1 Li s - 94 4.933629 6 Li s 6 -4.571559 1 Li s - 43 -4.023265 3 H s 150 3.840401 8 H s - 95 -3.431823 6 Li px 97 -3.379433 6 Li pz - 7 -3.318014 1 Li px 9 -3.295810 1 Li pz + 102 -19.445016 6 Li s 14 18.910888 1 Li s + 94 4.937259 6 Li s 6 -4.574609 1 Li s + 43 -4.022546 3 H s 150 3.839773 8 H s + 95 -3.434290 6 Li px 97 -3.381889 6 Li pz + 7 -3.320118 1 Li px 9 -3.297925 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.995257D-01 - MO Center= -3.9D-03, -3.3D-01, -2.6D-03, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.995367D-01 + MO Center= -3.9D-03, -3.3D-01, -2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 11.635681 6 Li s 102 -10.669841 6 Li s - 10 -10.319433 1 Li s 14 8.295360 1 Li s - 149 -4.747416 8 H s 6 -3.129232 1 Li s - 42 3.125231 3 H s 96 2.648487 6 Li py - 94 2.399357 6 Li s 8 -2.248312 1 Li py + 98 11.635213 6 Li s 102 -10.744667 6 Li s + 10 -10.325153 1 Li s 14 8.379748 1 Li s + 149 -4.744901 8 H s 6 -3.131758 1 Li s + 42 3.129479 3 H s 96 2.648491 6 Li py + 94 2.403395 6 Li s 8 -2.250201 1 Li py - Vector 77 Occ=0.000000D+00 E= 3.044172D-01 - MO Center= 2.4D-02, 9.9D-01, 2.5D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.044446D-01 + MO Center= 2.4D-02, 9.9D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.303216 7 Li s 14 7.197652 1 Li s - 69 7.223797 5 Li s 43 -6.351258 3 H s - 10 -6.062023 1 Li s 150 -5.965711 8 H s - 73 -5.295194 5 Li s 131 -5.261095 7 Li s - 42 3.766063 3 H s 102 3.416845 6 Li s + 127 7.308248 7 Li s 14 7.206823 1 Li s + 69 7.228683 5 Li s 43 -6.357630 3 H s + 10 -6.053129 1 Li s 150 -5.972108 8 H s + 73 -5.296603 5 Li s 131 -5.263221 7 Li s + 42 3.759370 3 H s 102 3.411269 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.164407D-01 - MO Center= 1.8D-02, 2.9D-01, -1.1D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.164651D-01 + MO Center= 1.8D-02, 3.0D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.016127 2 H s 52 -8.009703 4 H s - 67 -3.289325 5 Li py 125 3.195032 7 Li py - 123 -2.688159 7 Li s 65 2.616372 5 Li s - 97 -1.989597 6 Li pz 9 -1.972683 1 Li pz - 95 1.966819 6 Li px 7 1.894845 1 Li px + 32 8.015078 2 H s 52 -8.008576 4 H s + 67 -3.291457 5 Li py 125 3.197343 7 Li py + 123 -2.689355 7 Li s 65 2.617571 5 Li s + 97 -1.988082 6 Li pz 9 -1.971086 1 Li pz + 95 1.965302 6 Li px 7 1.893286 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.309817D-01 + Vector 79 Occ=0.000000D+00 E= 3.310073D-01 MO Center= -3.1D-02, 2.8D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.183343 1 Li s 102 8.011105 6 Li s - 73 -7.768979 5 Li s 131 -7.616429 7 Li s - 42 6.654694 3 H s 127 -6.658615 7 Li s - 69 -6.567720 5 Li s 149 6.334435 8 H s - 43 6.048246 3 H s 150 5.476808 8 H s + 14 8.212663 1 Li s 102 8.038191 6 Li s + 73 -7.796679 5 Li s 131 -7.644128 7 Li s + 42 6.657334 3 H s 127 -6.659295 7 Li s + 69 -6.568422 5 Li s 149 6.336903 8 H s + 43 6.045555 3 H s 150 5.474209 8 H s - Vector 80 Occ=0.000000D+00 E= 3.412419D-01 + Vector 80 Occ=0.000000D+00 E= 3.412841D-01 MO Center= -5.1D-02, -2.0D-01, 5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.725570 1 Li py 96 -4.617306 6 Li py - 102 3.846536 6 Li s 14 -3.487060 1 Li s - 124 2.797804 7 Li px 150 -2.745548 8 H s - 114 2.729662 6 Li dxz 126 2.706542 7 Li pz - 26 -2.648864 1 Li dxz 43 2.543840 3 H s + 8 4.726275 1 Li py 96 -4.618191 6 Li py + 102 3.847049 6 Li s 14 -3.486378 1 Li s + 124 2.797693 7 Li px 150 -2.746470 8 H s + 114 2.729535 6 Li dxz 126 2.706494 7 Li pz + 26 -2.648694 1 Li dxz 43 2.545041 3 H s - Vector 81 Occ=0.000000D+00 E= 3.447124D-01 + Vector 81 Occ=0.000000D+00 E= 3.447619D-01 MO Center= 3.2D-02, -5.2D-02, -6.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 3.818080 1 Li pz 95 3.662909 6 Li px - 7 -3.442771 1 Li px 97 -3.422416 6 Li pz - 66 -2.808461 5 Li px 68 -2.726960 5 Li pz - 124 2.447674 7 Li px 126 2.355399 7 Li pz - 116 -1.997155 6 Li dyz 25 -1.920004 1 Li dxy + 9 3.817970 1 Li pz 95 3.662713 6 Li px + 7 -3.443717 1 Li px 97 -3.423263 6 Li pz + 66 -2.808316 5 Li px 68 -2.726962 5 Li pz + 124 2.448584 7 Li px 126 2.356352 7 Li pz + 116 -1.997026 6 Li dyz 25 -1.919838 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.627974D-01 + Vector 82 Occ=0.000000D+00 E= 3.628334D-01 MO Center= 1.3D-02, -1.8D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.111137 7 Li s 73 3.965264 5 Li s - 32 -3.174992 2 H s 52 3.179882 4 H s - 69 -3.001158 5 Li s 127 2.998597 7 Li s - 65 -2.073708 5 Li s 123 2.026034 7 Li s - 53 -1.493201 4 H s 33 1.448612 2 H s + 131 -4.141820 7 Li s 73 3.995131 5 Li s + 32 -3.178721 2 H s 52 3.183661 4 H s + 69 -3.003245 5 Li s 127 3.000665 7 Li s + 65 -2.075421 5 Li s 123 2.027716 7 Li s + 53 -1.492888 4 H s 33 1.448285 2 H s - Vector 83 Occ=0.000000D+00 E= 3.773997D-01 + Vector 83 Occ=0.000000D+00 E= 3.774109D-01 MO Center= -4.6D-03, -2.6D-01, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.257942 2 H s 53 3.188191 4 H s - 94 3.134505 6 Li s 6 3.031670 1 Li s - 127 -2.855017 7 Li s 69 -2.816367 5 Li s - 149 2.690226 8 H s 102 -2.411672 6 Li s - 42 2.317062 3 H s 43 1.725491 3 H s + 33 3.257929 2 H s 53 3.188131 4 H s + 94 3.134564 6 Li s 6 3.031764 1 Li s + 127 -2.850743 7 Li s 69 -2.812201 5 Li s + 149 2.689685 8 H s 102 -2.424118 6 Li s + 42 2.316511 3 H s 43 1.722500 3 H s - Vector 84 Occ=0.000000D+00 E= 3.844714D-01 + Vector 84 Occ=0.000000D+00 E= 3.844833D-01 MO Center= 1.8D-02, -3.4D-01, -4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.855968 5 Li s 32 7.020542 2 H s - 52 -6.554183 4 H s 131 -6.568609 7 Li s - 69 -3.436816 5 Li s 127 2.732183 7 Li s - 9 -2.273401 1 Li pz 7 2.218660 1 Li px - 95 2.227771 6 Li px 97 -2.218644 6 Li pz + 73 7.865261 5 Li s 32 7.022146 2 H s + 52 -6.556986 4 H s 131 -6.576096 7 Li s + 69 -3.435610 5 Li s 127 2.732501 7 Li s + 9 -2.273886 1 Li pz 7 2.219334 1 Li px + 95 2.228187 6 Li px 97 -2.219284 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.879024D-01 + Vector 85 Occ=0.000000D+00 E= 3.879216D-01 MO Center= -4.6D-02, -5.8D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.460083 1 Li s 131 -8.351506 7 Li s - 102 7.307238 6 Li s 73 -7.119719 5 Li s - 98 -5.793399 6 Li s 10 -4.486450 1 Li s - 127 4.128110 7 Li s 52 -3.592774 4 H s - 69 3.598167 5 Li s 53 3.270599 4 H s + 14 8.485311 1 Li s 131 -8.376231 7 Li s + 102 7.333328 6 Li s 73 -7.145386 5 Li s + 98 -5.795911 6 Li s 10 -4.486353 1 Li s + 127 4.126868 7 Li s 52 -3.590690 4 H s + 69 3.598041 5 Li s 53 3.270679 4 H s - Vector 86 Occ=0.000000D+00 E= 3.931791D-01 + Vector 86 Occ=0.000000D+00 E= 3.931857D-01 MO Center= 1.5D-01, 6.8D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.906940 3 H s 149 -6.844132 8 H s - 10 6.404948 1 Li s 98 -5.535808 6 Li s - 150 3.357016 8 H s 43 -2.738583 3 H s - 66 1.840619 5 Li px 6 1.818239 1 Li s - 11 1.633639 1 Li px 13 1.569451 1 Li pz + 42 6.904503 3 H s 149 -6.842362 8 H s + 10 6.413495 1 Li s 98 -5.542336 6 Li s + 150 3.356451 8 H s 43 -2.737370 3 H s + 66 1.839748 5 Li px 6 1.819063 1 Li s + 11 1.635534 1 Li px 13 1.571156 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.942794D-01 + Vector 87 Occ=0.000000D+00 E= 3.942856D-01 MO Center= -1.3D-01, -1.8D-01, 1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 1.802597 7 Li pz 124 1.792372 7 Li px - 116 -1.493541 6 Li dyz 113 1.462972 6 Li dxy - 142 -1.456368 7 Li dxy 25 -1.435410 1 Li dxy - 28 1.439473 1 Li dyz 66 -1.427149 5 Li px - 68 -1.400870 5 Li pz 87 1.348728 5 Li dyz + 126 1.802418 7 Li pz 124 1.792221 7 Li px + 116 -1.493350 6 Li dyz 113 1.463094 6 Li dxy + 142 -1.456312 7 Li dxy 25 -1.435201 1 Li dxy + 28 1.439541 1 Li dyz 66 -1.426853 5 Li px + 68 -1.400609 5 Li pz 87 1.348579 5 Li dyz - Vector 88 Occ=0.000000D+00 E= 4.007655D-01 + Vector 88 Occ=0.000000D+00 E= 4.007837D-01 MO Center= 1.0D-02, 4.0D-01, 1.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.286446 6 Li s 14 17.069417 1 Li s - 10 5.923329 1 Li s 98 -5.837888 6 Li s - 15 2.138682 1 Li px 17 2.121362 1 Li pz - 103 2.121863 6 Li px 105 2.106408 6 Li pz - 42 -1.785662 3 H s 149 1.671882 8 H s + 102 -17.326195 6 Li s 14 17.109297 1 Li s + 10 5.916138 1 Li s 98 -5.831143 6 Li s + 15 2.144235 1 Li px 17 2.126848 1 Li pz + 103 2.127331 6 Li px 105 2.111827 6 Li pz + 42 -1.794017 3 H s 149 1.680087 8 H s - Vector 89 Occ=0.000000D+00 E= 4.212971D-01 + Vector 89 Occ=0.000000D+00 E= 4.213061D-01 MO Center= -4.7D-03, 1.2D-01, -3.9D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.268631 5 Li s 127 6.280219 7 Li s - 33 -3.800477 2 H s 53 -3.768075 4 H s - 43 -3.401152 3 H s 52 3.276523 4 H s - 32 3.235286 2 H s 150 -3.002895 8 H s - 14 -2.650628 1 Li s 102 -2.566686 6 Li s + 69 6.271299 5 Li s 127 6.282880 7 Li s + 33 -3.802354 2 H s 53 -3.769970 4 H s + 43 -3.402401 3 H s 52 3.277384 4 H s + 32 3.236176 2 H s 150 -3.003635 8 H s + 14 -2.659721 1 Li s 102 -2.574259 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.276620D-01 + Vector 90 Occ=0.000000D+00 E= 4.276667D-01 MO Center= -1.4D-03, 1.5D-01, 5.2D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.903487 2 H s 52 -3.906794 4 H s - 67 -3.072709 5 Li py 125 3.056794 7 Li py - 86 2.448315 5 Li dyy 144 -2.449372 7 Li dyy - 33 1.820564 2 H s 53 -1.823291 4 H s - 73 -1.596160 5 Li s 131 1.573574 7 Li s + 32 3.901895 2 H s 52 -3.905210 4 H s + 67 -3.072481 5 Li py 125 3.056550 7 Li py + 86 2.448307 5 Li dyy 144 -2.449351 7 Li dyy + 33 1.821168 2 H s 53 -1.823881 4 H s + 73 -1.587335 5 Li s 131 1.564671 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.306755D-01 + Vector 91 Occ=0.000000D+00 E= 4.306842D-01 MO Center= -1.1D-02, -2.2D-01, -7.3D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.365982 1 Li s 102 -4.046197 6 Li s - 150 -3.491207 8 H s 43 3.381098 3 H s - 10 -1.555432 1 Li s 42 -1.552999 3 H s - 149 1.528775 8 H s 6 1.391150 1 Li s - 94 -1.372856 6 Li s 98 1.301692 6 Li s + 14 4.367886 1 Li s 102 -4.046955 6 Li s + 150 -3.489785 8 H s 43 3.379313 3 H s + 10 -1.555901 1 Li s 42 -1.551845 3 H s + 149 1.527504 8 H s 6 1.390610 1 Li s + 94 -1.372395 6 Li s 98 1.301789 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.411939D-01 + Vector 92 Occ=0.000000D+00 E= 4.412073D-01 MO Center= -5.1D-03, -2.1D-01, -1.6D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.362782 6 Li s 102 -3.329788 6 Li s - 10 3.115933 1 Li s 73 3.118498 5 Li s - 131 3.075114 7 Li s 14 -2.974954 1 Li s - 127 -2.533888 7 Li s 69 -2.507511 5 Li s - 96 -2.256452 6 Li py 8 -2.099492 1 Li py + 98 3.366290 6 Li s 102 -3.343465 6 Li s + 10 3.119417 1 Li s 73 3.131743 5 Li s + 131 3.088532 7 Li s 14 -2.988013 1 Li s + 127 -2.538419 7 Li s 69 -2.512002 5 Li s + 96 -2.256484 6 Li py 8 -2.099558 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.516152D-01 + Vector 93 Occ=0.000000D+00 E= 4.516233D-01 MO Center= -4.2D-02, -2.9D-01, -3.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.161361 1 Li pz 7 3.105124 1 Li px - 97 3.008151 6 Li pz 95 -2.978028 6 Li px - 116 1.820690 6 Li dyz 28 -1.809796 1 Li dyz - 113 -1.802599 6 Li dxy 25 1.789214 1 Li dxy - 24 1.697078 1 Li dxx 29 -1.702034 1 Li dzz + 9 -3.161681 1 Li pz 7 3.105446 1 Li px + 97 3.008446 6 Li pz 95 -2.978310 6 Li px + 116 1.820665 6 Li dyz 28 -1.809826 1 Li dyz + 113 -1.802595 6 Li dxy 25 1.789224 1 Li dxy + 24 1.697127 1 Li dxx 29 -1.702076 1 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.613430D-01 + Vector 94 Occ=0.000000D+00 E= 4.613492D-01 MO Center= 2.2D-02, -5.6D-01, 1.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.435528 5 Li s 131 -6.450912 7 Li s - 33 -2.921164 2 H s 53 2.924809 4 H s - 69 -2.804263 5 Li s 127 2.757938 7 Li s - 95 -2.170018 6 Li px 97 2.170914 6 Li pz - 67 -1.949420 5 Li py 125 1.921395 7 Li py + 73 6.447653 5 Li s 131 -6.463116 7 Li s + 33 -2.921645 2 H s 53 2.925288 4 H s + 69 -2.805219 5 Li s 127 2.758913 7 Li s + 95 -2.169924 6 Li px 97 2.170784 6 Li pz + 67 -1.949753 5 Li py 125 1.921728 7 Li py - Vector 95 Occ=0.000000D+00 E= 4.659498D-01 + Vector 95 Occ=0.000000D+00 E= 4.659538D-01 MO Center= -2.0D-02, -6.6D-01, -2.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.393079 6 Li s 14 10.159407 1 Li s - 10 4.414605 1 Li s 98 -4.378920 6 Li s - 8 -3.780665 1 Li py 96 3.682007 6 Li py - 114 -2.391509 6 Li dxz 115 2.334917 6 Li dyy - 26 2.282726 1 Li dxz 27 -2.257971 1 Li dyy + 102 -10.398557 6 Li s 14 10.164154 1 Li s + 10 4.415429 1 Li s 98 -4.379694 6 Li s + 8 -3.781027 1 Li py 96 3.682355 6 Li py + 114 -2.391791 6 Li dxz 115 2.334837 6 Li dyy + 26 2.283008 1 Li dxz 27 -2.257894 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.789857D-01 - MO Center= 5.8D-03, -6.4D-02, 5.7D-03, r^2= 9.2D+00 + Vector 96 Occ=0.000000D+00 E= 4.789931D-01 + MO Center= 5.8D-03, -6.5D-02, 5.7D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.530646 3 H s 149 5.238722 8 H s - 32 3.231557 2 H s 52 3.209735 4 H s - 33 -3.009630 2 H s 53 -3.008536 4 H s - 14 -2.341676 1 Li s 131 2.219279 7 Li s - 73 2.188500 5 Li s 102 -2.192273 6 Li s + 42 5.530213 3 H s 149 5.238294 8 H s + 32 3.232340 2 H s 52 3.210526 4 H s + 33 -3.011450 2 H s 53 -3.010354 4 H s + 14 -2.351750 1 Li s 131 2.229325 7 Li s + 73 2.198424 5 Li s 102 -2.202675 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.359740D-01 - MO Center= 6.1D-03, 7.5D-04, 7.0D-03, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.359949D-01 + MO Center= 6.1D-03, 8.0D-04, 7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.963409 6 Li s 73 -6.602311 5 Li s - 131 -6.598241 7 Li s 14 6.131424 1 Li s - 123 4.922964 7 Li s 65 4.863149 5 Li s - 126 -4.754309 7 Li pz 68 4.697848 5 Li pz - 66 -4.659241 5 Li px 124 4.635972 7 Li px + 102 6.961562 6 Li s 73 -6.600539 5 Li s + 131 -6.596348 7 Li s 14 6.129486 1 Li s + 123 4.923927 7 Li s 65 4.864102 5 Li s + 126 -4.755136 7 Li pz 68 4.698682 5 Li pz + 66 -4.660063 5 Li px 124 4.636787 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.802824D-01 + MO Center= 8.0D-03, 4.7D-01, 7.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.202494 7 Li s 73 15.103123 5 Li s + 126 -4.793137 7 Li pz 66 4.737668 5 Li px + 68 -4.624460 5 Li pz 124 4.593039 7 Li px + 67 4.348224 5 Li py 125 -4.334103 7 Li py + 85 3.168947 5 Li dxz 143 -3.177127 7 Li dxz + + Vector 99 Occ=0.000000D+00 E= 5.831565D-01 + MO Center= -4.9D-02, -9.1D-01, -4.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.055471 1 Li s 102 -27.513476 6 Li s + 6 -7.495986 1 Li s 94 7.337506 6 Li s + 7 -7.074532 1 Li px 9 -7.022449 1 Li pz + 95 -6.763515 6 Li px 97 -6.686637 6 Li pz + 98 -3.905996 6 Li s 10 3.785580 1 Li s + + Vector 100 Occ=0.000000D+00 E= 6.331776D-01 + MO Center= 2.6D-02, 3.9D-01, 2.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.220483 6 Li s 73 -5.329501 5 Li s + 131 -5.329298 7 Li s 14 4.763087 1 Li s + 123 4.075144 7 Li s 65 4.046597 5 Li s + 32 3.962674 2 H s 52 3.939950 4 H s + 42 -2.750820 3 H s 149 -2.524560 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.270631D-01 + MO Center= 6.7D-02, -1.8D-01, -4.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.634897 6 Li s 14 7.278218 1 Li s + 10 -2.275761 1 Li s 149 -2.286146 8 H s + 42 2.077340 3 H s 96 2.085709 6 Li py + 98 1.981213 6 Li s 8 -1.968166 1 Li py + 115 1.622489 6 Li dyy 27 -1.363897 1 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.296612D-01 + MO Center= 2.1D-02, 6.6D-01, 1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.837873 2 H s 52 -0.780658 4 H s + 7 -0.760618 1 Li px 97 -0.753035 6 Li pz + 156 -0.674397 8 H pz 66 -0.653923 5 Li px + 9 0.644606 1 Li pz 154 0.642875 8 H px + 95 0.635807 6 Li px 102 -0.608306 6 Li s + + Vector 103 Occ=0.000000D+00 E= 8.371802D-01 + MO Center= -5.6D-02, 5.6D-01, -4.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.948838 2 H s 52 -3.913949 4 H s + 67 -1.983498 5 Li py 125 1.976643 7 Li py + 33 -1.541514 2 H s 53 1.534509 4 H s + 86 1.373997 5 Li dyy 144 -1.337553 7 Li dyy + 145 -1.181775 7 Li dyz 84 1.156323 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.391915D-01 + MO Center= 2.0D-02, 5.4D-01, 8.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.949492 5 Li s 127 4.958498 7 Li s + 98 -3.037299 6 Li s 6 -2.885898 1 Li s + 94 -2.813147 6 Li s 43 -2.797322 3 H s + 10 -2.659101 1 Li s 150 -2.467628 8 H s + 65 -1.474522 5 Li s 123 -1.446042 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.620227D-01 + MO Center= 9.7D-03, -6.3D-01, 2.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.011606 2 H s 52 -4.004624 4 H s + 69 1.205401 5 Li s 127 -1.181827 7 Li s + 131 -1.095455 7 Li s 73 1.085374 5 Li s + 97 -1.014928 6 Li pz 95 1.000193 6 Li px + 9 -0.945414 1 Li pz 7 0.922736 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.907995D-01 + MO Center= -1.2D-02, -2.7D-01, -1.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.988408 1 Li px 9 -0.977690 1 Li pz + 97 0.946727 6 Li pz 24 0.938550 1 Li dxx + 29 -0.938467 1 Li dzz 95 -0.908458 6 Li px + 117 -0.907028 6 Li dzz 112 0.889854 6 Li dxx + 57 0.516636 4 H px 39 -0.510822 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.202437D-01 + MO Center= -4.3D-03, 3.5D-01, 7.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.112421 1 Li s 149 4.106952 8 H s + 42 4.076694 3 H s 94 3.862336 6 Li s + 102 3.870326 6 Li s 73 -3.491938 5 Li s + 14 3.459012 1 Li s 131 -3.465960 7 Li s + 65 -1.545949 5 Li s 68 -1.515876 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.606805D-01 + MO Center= 4.2D-03, 3.4D-01, 1.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.066603 1 Li s 102 -11.004432 6 Li s + 42 2.687756 3 H s 149 -2.342370 8 H s + 94 2.055411 6 Li s 6 -1.972665 1 Li s + 98 -1.654846 6 Li s 10 1.587593 1 Li s + 96 1.503814 6 Li py 7 -1.433552 1 Li px + + Vector 109 Occ=0.000000D+00 E= 9.791840D-01 + MO Center= -4.6D-04, 2.5D-01, 4.6D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.629190 7 Li s 65 3.602303 5 Li s + 52 -2.908030 4 H s 32 2.875549 2 H s + 53 1.348041 4 H s 33 -1.291807 2 H s + 127 -1.266429 7 Li s 143 1.245632 7 Li dxz + 85 -1.226371 5 Li dxz 69 1.208726 5 Li s + + Vector 110 Occ=0.000000D+00 E= 9.934009D-01 + MO Center= -4.1D-03, -6.3D-01, -1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.667218 6 Li s 6 2.523745 1 Li s + 69 -2.329987 5 Li s 127 -2.302361 7 Li s + 33 1.811160 2 H s 53 1.782359 4 H s + 27 -1.328295 1 Li dyy 115 -1.243298 6 Li dyy + 14 1.183134 1 Li s 144 -0.832370 7 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.077033D+00 + MO Center= -7.4D-03, -2.8D-01, -9.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.399125 5 Li s 123 2.366594 7 Li s + 14 -1.250516 1 Li s 102 -1.191428 6 Li s + 131 1.154645 7 Li s 73 1.147320 5 Li s + 108 -0.973927 6 Li dxz 20 -0.961320 1 Li dxz + 26 0.881956 1 Li dxz 42 -0.863620 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.094485D+00 + MO Center= -1.6D-02, -8.1D-02, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.568962 5 Li s 123 -4.553249 7 Li s + 32 4.348331 2 H s 52 4.329294 4 H s + 127 2.548588 7 Li s 69 2.530556 5 Li s + 42 2.404941 3 H s 149 2.361745 8 H s + 10 -1.826637 1 Li s 98 -1.823714 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.116525D+00 + MO Center= -1.2D-02, -2.9D-01, 5.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.739098 1 Li dyz 107 -0.722830 6 Li dxy + 110 0.725453 6 Li dyz 19 0.715741 1 Li dxy + 136 -0.589820 7 Li dxy 81 0.570174 5 Li dyz + 78 0.561967 5 Li dxy 139 -0.560653 7 Li dyz + 28 0.530933 1 Li dyz 113 0.530433 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.151165D+00 + MO Center= 2.9D-02, 4.0D-01, 1.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.854201 1 Li s 41 1.641378 3 H s + 148 -1.586162 8 H s 94 -1.482925 6 Li s + 47 0.870029 3 H px 154 0.874011 8 H px + 49 0.862031 3 H pz 156 0.857630 8 H pz + 43 -0.716400 3 H s 150 0.699087 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.180361D+00 + MO Center= 5.3D-02, 6.4D-01, 4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.829327 1 Li s 98 -2.537155 6 Li s + 102 -2.280809 6 Li s 10 1.993674 1 Li s + 149 1.912034 8 H s 42 -1.563481 3 H s + 43 -1.125564 3 H s 150 1.109098 8 H s + 94 -1.087680 6 Li s 41 -1.076188 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.182534D+00 + MO Center= 3.0D-02, 2.7D-01, -4.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.342877 5 Li s 123 -6.181306 7 Li s + 73 -3.111506 5 Li s 131 2.759262 7 Li s + 69 2.714514 5 Li s 127 -2.503110 7 Li s + 83 -1.682211 5 Li dxx 86 -1.670829 5 Li dyy + 141 1.654547 7 Li dxx 88 -1.641103 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.192919D+00 + MO Center= -8.7D-02, -8.5D-02, -1.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.711837 6 Li s 131 4.557565 7 Li s + 6 4.424073 1 Li s 73 4.292767 5 Li s + 94 4.278557 6 Li s 14 -4.252047 1 Li s + 10 3.477051 1 Li s 98 2.985201 6 Li s + 127 -2.862631 7 Li s 69 -2.621597 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.222609D+00 + MO Center= -3.7D-03, 1.5D-01, -2.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.384276 5 Li s 131 -2.390966 7 Li s + 65 1.981873 5 Li s 123 -1.965677 7 Li s + 32 1.543262 2 H s 52 -1.547706 4 H s + 146 1.304451 7 Li dzz 83 -1.296151 5 Li dxx + 88 -1.278613 5 Li dzz 141 1.258927 7 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.234715D+00 + MO Center= 8.4D-03, -6.5D-01, -2.0D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -7.252790 6 Li s 6 7.057797 1 Li s + 98 -4.578990 6 Li s 10 4.513756 1 Li s + 27 -1.689639 1 Li dyy 112 1.659257 6 Li dxx + 115 1.657892 6 Li dyy 117 1.659900 6 Li dzz + 29 -1.603419 1 Li dzz 24 -1.591796 1 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.245390D+00 + MO Center= 1.2D-02, 6.9D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.778939 5 Li s 127 4.799624 7 Li s + 65 4.363149 5 Li s 123 4.373582 7 Li s + 43 -3.330648 3 H s 150 -3.174636 8 H s + 14 2.631380 1 Li s 73 -2.483963 5 Li s + 131 -2.481995 7 Li s 32 2.411719 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.274499D+00 + MO Center= 7.0D-03, -1.2D-01, 5.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.344851 1 Li pz 97 1.340939 6 Li pz + 95 -1.330071 6 Li px 7 1.298035 1 Li px + 116 1.145037 6 Li dyz 113 -1.134627 6 Li dxy + 28 -1.100531 1 Li dyz 25 1.070131 1 Li dxy + 142 0.926214 7 Li dxy 87 -0.906162 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.345675D+00 + MO Center= 3.8D-02, -2.1D-01, 4.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.548711 6 Li s 148 -1.311365 8 H s + 41 1.261865 3 H s 6 -1.218029 1 Li s + 47 0.765987 3 H px 49 0.754056 3 H pz + 154 0.755797 8 H px 156 0.747394 8 H pz + 102 0.627524 6 Li s 109 -0.616729 6 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.351941D+00 + MO Center= -5.5D-02, -6.6D-01, -5.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.590320 1 Li s 33 2.578052 2 H s + 53 2.578025 4 H s 94 2.482742 6 Li s + 32 -2.233077 2 H s 52 -2.230814 4 H s + 42 -1.312894 3 H s 149 -1.262386 8 H s + 21 -1.060384 1 Li dyy 109 -1.019553 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.361480D+00 + MO Center= -9.5D-03, -3.7D-01, -5.2D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.640808 1 Li dxx 23 -0.642271 1 Li dzz + 106 0.640710 6 Li dxx 111 -0.627298 6 Li dzz + 57 0.474192 4 H px 37 -0.470991 2 H px + 39 -0.454975 2 H pz 59 0.447209 4 H pz + 154 0.423841 8 H px 156 -0.419478 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.386700D+00 + MO Center= -7.8D-03, -7.0D-02, -6.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.247173 7 Li s 65 2.228833 5 Li s + 33 -0.930361 2 H s 53 0.917018 4 H s + 69 -0.836745 5 Li s 127 0.840360 7 Li s + 79 -0.723951 5 Li dxz 137 0.724541 7 Li dxz + 38 0.696726 2 H py 58 -0.698277 4 H py + + Vector 126 Occ=0.000000D+00 E= 1.394517D+00 + MO Center= -2.1D-02, -7.2D-01, -3.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.100237 6 Li s 6 5.919725 1 Li s + 115 1.881501 6 Li dyy 27 -1.860652 1 Li dyy + 114 -1.548856 6 Li dxz 26 1.539887 1 Li dxz + 102 1.530709 6 Li s 10 1.490895 1 Li s + 98 -1.482994 6 Li s 14 -1.427294 1 Li s + + Vector 127 Occ=0.000000D+00 E= 1.402626D+00 + MO Center= 9.2D-03, 1.6D-01, 1.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.551019 7 Li s 65 2.530946 5 Li s + 6 -2.058118 1 Li s 94 -1.050103 6 Li s + 69 -0.875638 5 Li s 127 -0.878632 7 Li s + 98 0.823567 6 Li s 144 -0.774100 7 Li dyy + 86 -0.768699 5 Li dyy 82 -0.723513 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.438932D+00 + MO Center= 9.0D-02, 4.5D-01, -4.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.176814 6 Li s 14 1.164055 1 Li s + 47 -0.840098 3 H px 156 -0.840838 8 H pz + 82 -0.604056 5 Li dzz 77 0.553003 5 Li dxx + 135 0.539613 7 Li dxx 111 0.504493 6 Li dzz + 18 -0.488340 1 Li dxx 140 -0.483666 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.440483D+00 + MO Center= -5.4D-02, 6.0D-01, 1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.826184 6 Li s 14 7.754724 1 Li s + 43 2.813698 3 H s 150 -2.729208 8 H s + 42 -2.710847 3 H s 149 2.692745 8 H s + 41 -2.647299 3 H s 148 2.621993 8 H s + 6 2.251621 1 Li s 94 -2.250438 6 Li s + + Vector 130 Occ=0.000000D+00 E= 1.494116D+00 + MO Center= -1.9D-02, -7.4D-01, -2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.484783 5 Li s 131 -5.471184 7 Li s + 65 3.916203 5 Li s 123 -3.878769 7 Li s + 86 -2.033560 5 Li dyy 144 2.010684 7 Li dyy + 83 -1.797468 5 Li dxx 88 -1.785372 5 Li dzz + 146 1.789305 7 Li dzz 33 -1.749774 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.497389D+00 + MO Center= -3.2D-03, -2.0D-01, -1.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.351056 6 Li s 6 6.294211 1 Li s + 65 4.809407 5 Li s 123 4.801800 7 Li s + 14 -2.827566 1 Li s 131 2.734163 7 Li s + 73 2.703753 5 Li s 102 -2.703153 6 Li s + 88 -2.218568 5 Li dzz 83 -2.202997 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.557697D+00 + MO Center= 3.8D-03, 7.8D-01, 1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.685558 5 Li s 131 -3.667671 7 Li s + 123 -3.506940 7 Li s 65 3.450407 5 Li s + 144 1.884228 7 Li dyy 86 -1.866144 5 Li dyy + 146 1.707451 7 Li dzz 83 -1.676390 5 Li dxx + 141 1.681256 7 Li dxx 88 -1.667429 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.592196D+00 + MO Center= -6.9D-03, -3.4D-02, -1.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.830077 1 Li s 94 11.666524 6 Li s + 65 10.475936 5 Li s 123 10.466501 7 Li s + 24 -4.367140 1 Li dxx 29 -4.358304 1 Li dzz + 112 -4.290133 6 Li dxx 117 -4.271478 6 Li dzz + 86 -4.174594 5 Li dyy 144 -4.169776 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.640724D+00 + MO Center= 1.1D-02, 5.9D-01, 4.6D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.692179 5 Li s 123 -14.639166 7 Li s + 86 -6.024613 5 Li dyy 144 5.995949 7 Li dyy + 83 -5.840236 5 Li dxx 88 -5.826150 5 Li dzz + 146 5.833113 7 Li dzz 141 5.792354 7 Li dxx + 131 -3.373101 7 Li s 73 3.355633 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.703710D+00 + MO Center= 5.9D-01, -4.5D-01, 5.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.719498 6 Li s 102 13.125838 6 Li s + 112 -7.736588 6 Li dxx 117 -7.719440 6 Li dzz + 115 -7.604319 6 Li dyy 123 -7.324196 7 Li s + 65 -7.251428 5 Li s 14 -5.830402 1 Li s + 141 4.047045 7 Li dxx 88 4.015333 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.704659D+00 + MO Center= -6.2D-01, -8.1D-01, -6.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.178366 1 Li s 6 16.925330 1 Li s + 102 -13.846641 6 Li s 24 -8.204366 1 Li dxx + 29 -8.191685 1 Li dzz 27 -7.697067 1 Li dyy + 94 -4.935331 6 Li s 123 -4.425601 7 Li s + 65 -4.398696 5 Li s 2 -3.890476 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.501591D+00 + MO Center= 4.0D-02, 1.3D+00, 4.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.303798 8 H s 41 4.269211 3 H s + 149 2.350189 8 H s 42 -2.325712 3 H s + 6 -1.994897 1 Li s 94 1.961129 6 Li s + 147 1.193469 8 H s 154 1.176531 8 H px + 40 -1.164198 3 H s 47 1.163976 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.586376D+00 + MO Center= 2.2D-02, -3.5D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.366855 4 H s 32 2.252465 2 H s + 51 -1.954575 4 H s 31 -1.872186 2 H s + 131 1.478706 7 Li s 102 -1.449514 6 Li s + 14 -1.424966 1 Li s 73 1.385093 5 Li s + 53 -1.161460 4 H s 33 -1.121976 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.628270D+00 + MO Center= -4.2D-02, -7.5D-01, 1.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.912081 2 H s 52 -2.823831 4 H s + 31 -2.234447 2 H s 51 2.162990 4 H s + 73 1.791731 5 Li s 131 -1.759173 7 Li s + 30 1.215851 2 H s 50 -1.175861 4 H s + 33 -1.011628 2 H s 53 0.972489 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.804665D+00 + MO Center= 1.5D-02, 8.9D-01, 2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.036076 3 H s 149 1.914328 8 H s + 41 -1.780400 3 H s 148 -1.668830 8 H s + 102 -1.378421 6 Li s 127 1.315302 7 Li s + 69 1.308501 5 Li s 73 1.184289 5 Li s + 131 1.183369 7 Li s 14 -1.156907 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.208811D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.474013 1 Li s 69 1.450010 5 Li s + 127 1.457183 7 Li s 131 -1.351607 7 Li s + 73 -1.333471 5 Li s 102 1.190283 6 Li s + 43 -1.072711 3 H s 98 -1.016905 6 Li s + 150 -0.995299 8 H s 10 -0.981170 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.859114D+00 + MO Center= -6.6D-03, -5.4D-01, -1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.871145 1 Li s 98 0.846752 6 Li s + 10 -0.825630 1 Li s 94 -0.808288 6 Li s + 14 0.730287 1 Li s 102 -0.709285 6 Li s + 42 0.613576 3 H s 54 -0.612574 4 H px + 34 -0.603595 2 H px 149 -0.605659 8 H s + + Vector 143 Occ=0.000000D+00 E= 3.871744D+00 + MO Center= -1.7D-02, -8.4D-01, -1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665422 2 H px 54 -0.661183 4 H px + 97 0.661386 6 Li pz 36 0.651194 2 H pz + 56 -0.653933 4 H pz 9 -0.647475 1 Li pz + 95 -0.646217 6 Li px 7 0.642549 1 Li px + 37 -0.599056 2 H px 57 0.594390 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.895088D+00 + MO Center= -2.0D-02, -8.4D-01, -1.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.772872 5 Li s 123 -1.775667 7 Li s + 35 -0.890885 2 H py 55 0.889161 4 H py + 38 0.871114 2 H py 58 -0.870208 4 H py + 141 0.489416 7 Li dxx 88 -0.484193 5 Li dzz + 146 0.483371 7 Li dzz 83 -0.478186 5 Li dxx + + Vector 145 Occ=0.000000D+00 E= 3.907673D+00 + MO Center= 1.2D-02, 3.5D-02, 6.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.578633 8 H s 42 1.567503 3 H s + 102 1.424992 6 Li s 14 1.316423 1 Li s + 73 -1.309259 5 Li s 131 -1.298370 7 Li s + 32 -0.884246 2 H s 52 -0.882157 4 H s + 6 0.796431 1 Li s 94 0.764318 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.912876D+00 + MO Center= 2.6D-02, 9.7D-01, 3.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.856939 6 Li s 14 3.820037 1 Li s + 94 2.076730 6 Li s 6 -1.925216 1 Li s + 42 1.059962 3 H s 149 -1.039820 8 H s + 45 0.846911 3 H py 152 -0.847625 8 H py + 48 -0.828813 3 H py 155 0.805470 8 H py + + Vector 147 Occ=0.000000D+00 E= 3.948490D+00 + MO Center= -2.7D-01, -7.1D-01, 2.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.120641 4 H s 32 -1.734178 2 H s + 73 -1.054031 5 Li s 65 -0.970689 5 Li s + 36 -0.739134 2 H pz 34 0.723947 2 H px + 39 0.703742 2 H pz 37 -0.686475 2 H px + 123 0.648125 7 Li s 33 0.639684 2 H s + + Vector 148 Occ=0.000000D+00 E= 3.949613D+00 + MO Center= 2.6D-01, -2.3D-01, -2.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.420606 1 Li s 94 1.356874 6 Li s + 131 -1.217253 7 Li s 32 1.190632 2 H s + 10 -1.149028 1 Li s 69 1.130782 5 Li s + 98 -1.126638 6 Li s 127 1.120814 7 Li s + 102 1.095863 6 Li s 14 0.933545 1 Li s + + Vector 149 Occ=0.000000D+00 E= 3.952249D+00 + MO Center= 6.2D-02, 1.3D+00, 5.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 0.699958 8 H px 156 -0.691510 8 H pz + 151 -0.673484 8 H px 153 0.674256 8 H pz + 49 0.653129 3 H pz 47 -0.648820 3 H px + 46 -0.634203 3 H pz 44 0.630120 3 H px + 32 -0.291376 2 H s 52 0.236281 4 H s + + Vector 150 Occ=0.000000D+00 E= 4.024930D+00 + MO Center= 7.0D-03, 1.4D+00, 1.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.940779 5 Li s 123 -1.932175 7 Li s + 73 -1.086280 5 Li s 131 1.080082 7 Li s + 49 0.753014 3 H pz 47 -0.745249 3 H px + 46 -0.723640 3 H pz 44 0.713290 3 H px + 156 0.684923 8 H pz 154 -0.680273 8 H px + + Vector 151 Occ=0.000000D+00 E= 4.116599D+00 + MO Center= -1.2D-02, -2.2D-01, -4.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.830983 2 H s 52 2.814086 4 H s + 102 1.674878 6 Li s 42 1.539542 3 H s + 73 -1.480825 5 Li s 14 1.471590 1 Li s + 149 1.477692 8 H s 131 -1.463517 7 Li s + 69 1.227030 5 Li s 127 1.228094 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.391550D+00 + MO Center= 1.9D-02, 1.1D-02, -2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.577457 5 Li s 123 2.519697 7 Li s + 6 -1.586226 1 Li s 94 -1.585418 6 Li s + 60 -0.890206 5 Li s 118 -0.863776 7 Li s + 61 0.831081 5 Li s 119 0.807476 7 Li s + 1 0.765840 1 Li s 89 0.765229 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.419811D+00 + MO Center= -1.7D-02, 8.1D-01, 4.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.915659 7 Li s 65 2.838874 5 Li s + 118 1.177767 7 Li s 60 -1.150105 5 Li s + 119 -1.054160 7 Li s 61 1.028359 5 Li s + 127 0.730376 7 Li s 69 -0.719564 5 Li s + 138 0.671833 7 Li dyy 80 -0.657628 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.448543D+00 + MO Center= -1.5D-01, -9.5D-01, -1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.302541 1 Li s 94 -2.925385 6 Li s + 102 2.445045 6 Li s 14 -2.432782 1 Li s + 10 -1.430998 1 Li s 98 1.373721 6 Li s + 1 -1.247473 1 Li s 2 1.167210 1 Li s + 89 1.080984 6 Li s 90 -1.028971 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.463347D+00 + MO Center= 1.3D-01, -2.5D-01, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.306013 6 Li s 65 2.216227 5 Li s + 123 2.196634 7 Li s 6 1.766015 1 Li s + 89 -0.990946 6 Li s 90 0.838145 6 Li s + 1 -0.772211 1 Li s 60 -0.740037 5 Li s + 118 -0.727547 7 Li s 106 -0.683287 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.720527D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.109664 6 Li s 14 3.087937 1 Li s + 42 -1.581658 3 H s 149 1.567424 8 H s + 43 1.128995 3 H s 150 -1.118329 8 H s + 148 0.958284 8 H s 41 -0.952586 3 H s + 154 -0.944298 8 H px 47 -0.939249 3 H px DFT Final Beta Molecular Orbital Analysis @@ -3644,945 +5561,1561 @@ task dft frequencies numerical MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.571022 5 Li s 61 0.421035 5 Li s + 60 0.571021 5 Li s 61 0.421035 5 Li s + 118 0.135832 7 Li s 119 0.100138 7 Li s + 65 0.047112 5 Li s 86 -0.046212 5 Li dyy + 83 -0.045627 5 Li dxx 88 -0.045756 5 Li dzz + 73 0.044133 5 Li s 66 0.036239 5 Li px Vector 2 Occ=1.000000D+00 E=-1.775050D+00 MO Center= -1.1D+00, 8.4D-01, 1.1D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.571058 7 Li s 119 0.421056 7 Li s + 60 -0.136003 5 Li s 61 -0.100297 5 Li s + 123 0.052676 7 Li s 144 -0.047578 7 Li dyy + 146 -0.045761 7 Li dzz 141 -0.045244 7 Li dxx + 131 0.043170 7 Li s 69 -0.034987 5 Li s Vector 3 Occ=1.000000D+00 E=-1.753409D+00 MO Center= -1.4D-01, -1.0D+00, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.441890 1 Li s 89 0.384985 6 Li s - 2 0.325258 1 Li s 90 0.283531 6 Li s + 1 0.441873 1 Li s 89 0.385004 6 Li s + 2 0.325245 1 Li s 90 0.283545 6 Li s + 6 0.062499 1 Li s 94 0.060113 6 Li s + 24 -0.037856 1 Li dxx 29 -0.037916 1 Li dzz + 27 -0.035547 1 Li dyy 10 0.032481 1 Li s Vector 4 Occ=1.000000D+00 E=-1.752100D+00 MO Center= 1.0D-01, -1.0D+00, 9.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.442893 6 Li s 1 -0.386129 1 Li s - 90 0.324414 6 Li s 2 -0.282646 1 Li s - 14 -0.246105 1 Li s 102 0.245638 6 Li s + 89 0.442876 6 Li s 1 -0.386148 1 Li s + 90 0.324402 6 Li s 2 -0.282661 1 Li s + 14 -0.246054 1 Li s 102 0.245590 6 Li s + 98 0.079344 6 Li s 10 -0.075024 1 Li s + 112 -0.041815 6 Li dxx 117 -0.041560 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.589708D-01 + Vector 5 Occ=1.000000D+00 E=-4.589698D-01 MO Center= 3.2D-02, 1.3D+00, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242738 3 H s 148 0.242434 8 H s - 40 0.164908 3 H s 147 0.164768 8 H s - 42 0.158562 3 H s 149 0.157676 8 H s + 41 0.242739 3 H s 148 0.242435 8 H s + 40 0.164908 3 H s 147 0.164767 8 H s + 42 0.158554 3 H s 149 0.157669 8 H s + 65 0.096018 5 Li s 123 0.095719 7 Li s + 69 0.063073 5 Li s 127 0.063175 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.122937D-01 + Vector 6 Occ=1.000000D+00 E=-3.122936D-01 MO Center= -1.6D-02, -7.1D-01, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244669 2 H s 52 0.244237 4 H s - 31 0.184386 2 H s 51 0.183887 4 H s - 6 0.178579 1 Li s 94 0.179045 6 Li s + 32 0.244664 2 H s 52 0.244232 4 H s + 31 0.184387 2 H s 51 0.183888 4 H s + 6 0.178573 1 Li s 94 0.179041 6 Li s + 30 0.124319 2 H s 50 0.123976 4 H s + 33 -0.104779 2 H s 53 -0.104659 4 H s - Vector 7 Occ=1.000000D+00 E=-2.789972D-01 + Vector 7 Occ=1.000000D+00 E=-2.789973D-01 MO Center= -1.3D-02, -7.9D-01, -2.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.280776 2 H s 52 -0.281411 4 H s - 31 0.206207 2 H s 51 -0.206568 4 H s + 32 0.280765 2 H s 52 -0.281400 4 H s + 31 0.206208 2 H s 51 -0.206569 4 H s + 30 0.135564 2 H s 50 -0.135806 4 H s + 65 -0.119459 5 Li s 123 0.118812 7 Li s + 131 -0.072652 7 Li s 73 0.071640 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.674993D-01 + Vector 8 Occ=0.000000D+00 E=-1.674991D-01 MO Center= -8.4D-02, 4.1D-01, -8.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.585752 3 H s 150 -0.574409 8 H s - 14 -0.334715 1 Li s 102 0.335303 6 Li s - 94 -0.307025 6 Li s 6 0.303835 1 Li s - 10 0.302954 1 Li s 98 -0.292777 6 Li s - 149 -0.164720 8 H s 148 -0.159408 8 H s + 43 0.585621 3 H s 150 -0.574332 8 H s + 14 -0.333992 1 Li s 102 0.334469 6 Li s + 94 -0.307167 6 Li s 6 0.303968 1 Li s + 10 0.301734 1 Li s 98 -0.291590 6 Li s + 149 -0.164751 8 H s 148 -0.159409 8 H s - Vector 9 Occ=0.000000D+00 E=-1.639359D-01 + Vector 9 Occ=0.000000D+00 E=-1.639349D-01 MO Center= 1.5D-01, 1.3D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.562433 5 Li s 127 0.552645 7 Li s - 65 0.235786 5 Li s 123 0.232324 7 Li s - 53 -0.166850 4 H s 33 -0.164993 2 H s + 69 0.562696 5 Li s 127 0.552916 7 Li s + 65 0.236030 5 Li s 123 0.232568 7 Li s + 53 -0.166572 4 H s 33 -0.164717 2 H s + 7 -0.134313 1 Li px 9 -0.132198 1 Li pz + 95 0.132284 6 Li px 97 0.130343 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.540167D-01 + Vector 10 Occ=0.000000D+00 E=-1.540159D-01 MO Center= 8.5D-03, 1.7D+00, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.758103 7 Li s 69 0.747640 5 Li s - 123 -0.241680 7 Li s 65 0.239400 5 Li s - 33 0.171895 2 H s 53 -0.167165 4 H s - 67 0.160117 5 Li py 125 -0.159358 7 Li py + 127 -0.757386 7 Li s 69 0.746917 5 Li s + 123 -0.241786 7 Li s 65 0.239497 5 Li s + 33 0.171881 2 H s 53 -0.167155 4 H s + 67 0.160006 5 Li py 125 -0.159244 7 Li py + 126 -0.110421 7 Li pz 66 0.107881 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.379739D-01 + Vector 11 Occ=0.000000D+00 E=-1.379726D-01 MO Center= -7.2D-02, -1.4D+00, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.694647 1 Li s 98 0.682143 6 Li s - 33 -0.504929 2 H s 53 -0.507214 4 H s - 102 0.154174 6 Li s + 10 0.693380 1 Li s 98 0.681128 6 Li s + 33 -0.505010 2 H s 53 -0.507299 4 H s + 102 0.158610 6 Li s 7 -0.144023 1 Li px + 9 -0.142188 1 Li pz 95 0.139365 6 Li px + 97 0.137191 6 Li pz 6 0.129109 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.210561D-01 + Vector 12 Occ=0.000000D+00 E=-1.210546D-01 MO Center= 1.6D-02, -9.4D-01, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.404354 6 Li s 10 1.370068 1 Li s - 43 -1.225726 3 H s 150 1.227869 8 H s - 14 0.851716 1 Li s 102 -0.845656 6 Li s - 42 -0.216492 3 H s 149 0.216635 8 H s - 41 -0.152640 3 H s 148 0.152372 8 H s + 98 -1.401887 6 Li s 10 1.367721 1 Li s + 43 -1.225291 3 H s 150 1.227458 8 H s + 14 0.846016 1 Li s 102 -0.840947 6 Li s + 42 -0.216588 3 H s 149 0.216722 8 H s + 41 -0.152645 3 H s 148 0.152378 8 H s - Vector 13 Occ=0.000000D+00 E=-1.078833D-01 + Vector 13 Occ=0.000000D+00 E=-1.078767D-01 MO Center= -2.9D-02, -1.1D+00, -3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.747514 6 Li s 131 -0.655961 7 Li s - 73 -0.651622 5 Li s 10 0.644823 1 Li s - 102 0.645514 6 Li s 12 0.634372 1 Li py - 100 0.619573 6 Li py 14 0.588257 1 Li s - 150 -0.307246 8 H s 43 -0.295308 3 H s + 98 0.749736 6 Li s 10 0.646667 1 Li s + 12 0.635359 1 Li py 131 -0.631421 7 Li s + 73 -0.627206 5 Li s 100 0.620542 6 Li py + 102 0.621999 6 Li s 14 0.563086 1 Li s + 150 -0.305903 8 H s 43 -0.293935 3 H s - Vector 14 Occ=0.000000D+00 E=-1.077000D-01 - MO Center= -8.2D-04, 2.1D-01, -3.1D-03, r^2= 1.7D+01 + Vector 14 Occ=0.000000D+00 E=-1.076943D-01 + MO Center= -8.0D-04, 2.1D-01, -3.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.364253 7 Li px 70 0.356721 5 Li px - 72 0.345901 5 Li pz 130 -0.339910 7 Li pz - 11 -0.265113 1 Li px 99 0.263648 6 Li px - 13 0.249003 1 Li pz 101 -0.244238 6 Li pz + 128 -0.364765 7 Li px 70 0.357169 5 Li px + 72 0.346189 5 Li pz 130 -0.340158 7 Li pz + 11 -0.265583 1 Li px 99 0.264087 6 Li px + 13 0.249318 1 Li pz 101 -0.244495 6 Li pz + 7 -0.099434 1 Li px 95 0.097808 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.845114D-02 + Vector 15 Occ=0.000000D+00 E=-9.842309D-02 MO Center= 5.1D-02, 1.4D+00, 2.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.843266 1 Li s 102 0.830668 6 Li s - 131 -0.824004 7 Li s 73 -0.818609 5 Li s - 53 -0.623113 4 H s 33 -0.618072 2 H s - 71 -0.528034 5 Li py 129 -0.526954 7 Li py - 72 -0.357183 5 Li pz 128 -0.346527 7 Li px + 14 0.869282 1 Li s 102 0.853103 6 Li s + 131 -0.848222 7 Li s 73 -0.842324 5 Li s + 53 -0.627841 4 H s 33 -0.622733 2 H s + 71 -0.531162 5 Li py 129 -0.530072 7 Li py + 72 -0.359972 5 Li pz 128 -0.349226 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.265829D-02 - MO Center= -2.6D-02, -1.2D+00, -7.7D-03, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.261796D-02 + MO Center= -2.5D-02, -1.2D+00, -7.5D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.939077 7 Li s 69 0.931594 5 Li s - 33 -0.833017 2 H s 53 0.828324 4 H s - 73 -0.639837 5 Li s 131 0.627633 7 Li s - 13 0.450964 1 Li pz 101 0.452043 6 Li pz - 99 -0.448594 6 Li px 11 -0.443187 1 Li px + 127 -0.946691 7 Li s 69 0.939044 5 Li s + 33 -0.840384 2 H s 53 0.835593 4 H s + 73 -0.726958 5 Li s 131 0.714585 7 Li s + 13 0.454045 1 Li pz 101 0.455095 6 Li pz + 99 -0.451631 6 Li px 11 -0.446179 1 Li px - Vector 17 Occ=0.000000D+00 E=-7.449343D-02 - MO Center= 4.1D-02, 1.5D+00, 4.9D-02, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.434680D-02 + MO Center= 4.4D-02, 1.5D+00, 5.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.229333 1 Li s 102 -4.157655 6 Li s - 98 1.956475 6 Li s 10 -1.901837 1 Li s - 150 1.238851 8 H s 43 -1.218456 3 H s - 128 -0.580011 7 Li px 72 -0.575584 5 Li pz - 70 -0.570260 5 Li px 130 -0.563471 7 Li pz + 14 4.579979 1 Li s 102 -4.519902 6 Li s + 98 2.014973 6 Li s 10 -1.959145 1 Li s + 150 1.262993 8 H s 43 -1.242671 3 H s + 128 -0.591241 7 Li px 72 -0.586532 5 Li pz + 70 -0.581457 5 Li px 130 -0.574350 7 Li pz - Vector 18 Occ=0.000000D+00 E=-6.951171D-02 - MO Center= -1.1D-02, 4.1D-01, -1.1D-02, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-6.924553D-02 + MO Center= -1.3D-02, 3.8D-01, -1.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.677197 5 Li s 131 4.660028 7 Li s - 102 -3.880355 6 Li s 14 -3.812079 1 Li s - 10 -2.059828 1 Li s 98 -2.042805 6 Li s - 69 1.959827 5 Li s 127 1.955354 7 Li s - 71 -0.754034 5 Li py 75 -0.746178 5 Li py + 73 4.493279 5 Li s 131 4.475262 7 Li s + 102 -3.694044 6 Li s 14 -3.637234 1 Li s + 10 -2.089182 1 Li s 98 -2.065395 6 Li s + 69 1.981257 5 Li s 127 1.976607 7 Li s + 71 -0.756328 5 Li py 129 -0.751328 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.420098D-02 - MO Center= -2.8D-02, -5.9D-01, -3.6D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.411909D-02 + MO Center= -2.7D-02, -5.8D-01, -3.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.486935 5 Li s 131 -1.476688 7 Li s - 129 1.036445 7 Li py 71 -1.023786 5 Li py - 13 0.942711 1 Li pz 11 -0.930330 1 Li px - 101 0.913460 6 Li pz 99 -0.899237 6 Li px - 133 0.829646 7 Li py 75 -0.824266 5 Li py + 73 1.502169 5 Li s 131 -1.487505 7 Li s + 129 1.041910 7 Li py 71 -1.029107 5 Li py + 13 0.953665 1 Li pz 11 -0.941033 1 Li px + 101 0.924257 6 Li pz 99 -0.909650 6 Li px + 133 0.804406 7 Li py 75 -0.800174 5 Li py - Vector 20 Occ=0.000000D+00 E=-5.755349D-02 - MO Center= 4.1D-03, -9.0D-01, 1.9D-02, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-5.745757D-02 + MO Center= 4.6D-03, -8.8D-01, 1.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.656252 1 Li pz 103 1.661182 6 Li px - 105 -1.655785 6 Li pz 15 -1.590134 1 Li px - 13 1.510697 1 Li pz 99 1.508451 6 Li px - 101 -1.509251 6 Li pz 11 -1.454468 1 Li px - 70 -1.052278 5 Li px 72 -1.031807 5 Li pz + 17 -1.601783 1 Li pz 103 -1.608928 6 Li px + 105 1.604286 6 Li pz 15 1.538101 1 Li px + 13 -1.524693 1 Li pz 99 -1.522877 6 Li px + 101 1.523798 6 Li pz 11 1.468713 1 Li px + 70 1.059235 5 Li px 72 1.039476 5 Li pz - Vector 21 Occ=0.000000D+00 E=-5.668653D-02 - MO Center= -1.3D-02, -2.4D+00, -5.1D-02, r^2= 3.0D+01 + Vector 21 Occ=0.000000D+00 E=-5.655660D-02 + MO Center= -1.2D-02, -2.3D+00, -4.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.970768 6 Li s 14 6.739217 1 Li s - 12 -1.741378 1 Li py 16 -1.669395 1 Li py - 100 1.665723 6 Li py 104 1.556223 6 Li py - 105 1.414990 6 Li pz 103 1.380127 6 Li px - 15 1.347974 1 Li px 17 1.275238 1 Li pz + 102 -6.958443 6 Li s 14 6.742150 1 Li s + 12 -1.768982 1 Li py 100 1.693923 6 Li py + 16 -1.594490 1 Li py 104 1.484741 6 Li py + 105 1.389615 6 Li pz 103 1.357077 6 Li px + 15 1.324843 1 Li px 17 1.255278 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.576392D-02 - MO Center= 4.8D-02, 3.7D-01, -3.8D-02, r^2= 5.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.534861D-02 + MO Center= 4.6D-02, 4.0D-01, -3.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.918716 5 Li s 127 1.901151 7 Li s - 98 -1.213518 6 Li s 73 1.194091 5 Li s - 10 -1.176735 1 Li s 131 1.163740 7 Li s - 102 -1.103098 6 Li s 14 -1.060231 1 Li s - 53 -0.873115 4 H s 33 -0.867047 2 H s + 69 2.050551 5 Li s 127 2.032717 7 Li s + 98 -1.271847 6 Li s 10 -1.228208 1 Li s + 53 -0.929517 4 H s 33 -0.922773 2 H s + 43 -0.900931 3 H s 130 -0.886719 7 Li pz + 70 -0.864966 5 Li px 72 0.848519 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.466345D-02 - MO Center= 2.3D-03, 3.6D+00, 1.1D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.418139D-02 + MO Center= 5.0D-03, 3.5D+00, 1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.803864 5 Li py 133 -0.807461 7 Li py - 129 -0.527334 7 Li py 71 0.517014 5 Li py - 127 0.451526 7 Li s 69 -0.421339 5 Li s - 73 0.406783 5 Li s 131 -0.398421 7 Li s - 65 -0.267684 5 Li s 123 0.268247 7 Li s + 73 1.532331 5 Li s 131 -1.517894 7 Li s + 133 -0.690571 7 Li py 75 0.683996 5 Li py + 129 -0.541364 7 Li py 71 0.529864 5 Li py + 127 0.504380 7 Li s 69 -0.470041 5 Li s + 65 -0.271934 5 Li s 123 0.272101 7 Li s - Vector 24 Occ=0.000000D+00 E=-5.201545D-02 - MO Center= 1.7D-03, -2.2D+00, -1.0D-02, r^2= 4.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.170919D-02 + MO Center= 1.6D-03, -2.2D+00, -1.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.347284 1 Li s 73 -14.130607 5 Li s - 102 14.074971 6 Li s 131 -14.086351 7 Li s - 10 4.053045 1 Li s 98 3.989083 6 Li s - 69 -3.454290 5 Li s 127 -3.442878 7 Li s - 75 2.598343 5 Li py 133 2.582717 7 Li py + 14 14.152984 1 Li s 73 -13.984792 5 Li s + 102 13.985600 6 Li s 131 -13.944734 7 Li s + 10 4.029594 1 Li s 98 3.965474 6 Li s + 69 -3.454980 5 Li s 127 -3.442072 7 Li s + 75 2.556820 5 Li py 133 2.540746 7 Li py - Vector 25 Occ=0.000000D+00 E=-4.798282D-02 - MO Center= -7.2D-01, -1.2D+00, -7.1D-01, r^2= 4.9D+01 + Vector 25 Occ=0.000000D+00 E=-4.767443D-02 + MO Center= -5.4D-01, -1.3D+00, -5.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.216077 1 Li s 102 -7.033813 6 Li s - 43 -3.215981 3 H s 150 3.231926 8 H s - 10 2.665855 1 Li s 15 2.249934 1 Li px - 17 2.193194 1 Li pz 103 1.880890 6 Li px - 105 1.862981 6 Li pz 98 -1.825998 6 Li s + 14 8.010004 1 Li s 102 -5.952703 6 Li s + 43 -3.328137 3 H s 150 3.341450 8 H s + 10 2.841219 1 Li s 98 -2.081744 6 Li s + 15 2.050847 1 Li px 17 1.998140 1 Li pz + 103 1.752588 6 Li px 105 1.736183 6 Li pz - Vector 26 Occ=0.000000D+00 E=-4.712177D-02 - MO Center= 6.1D-01, 4.3D-01, 6.1D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.646011D-02 + MO Center= 4.3D-01, 4.1D-01, 4.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.331319 6 Li s 73 -3.281080 5 Li s - 131 -3.140800 7 Li s 98 2.115064 6 Li s - 14 2.063399 1 Li s 10 1.540489 1 Li s - 75 1.386538 5 Li py 133 1.375256 7 Li py - 103 -1.242139 6 Li px 105 -1.243420 6 Li pz + 102 4.704630 6 Li s 73 -4.129413 5 Li s + 131 -3.988945 7 Li s 14 3.406886 1 Li s + 98 2.369995 6 Li s 10 1.956193 1 Li s + 75 1.485692 5 Li py 133 1.473611 7 Li py + 69 -1.460639 5 Li s 127 -1.425775 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.606289D-02 - MO Center= -1.7D-03, 6.5D-01, 4.6D-04, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.545612D-02 + MO Center= -3.5D-03, 6.2D-01, -1.5D-03, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.048735 7 Li px 74 1.038763 5 Li px - 76 1.029287 5 Li pz 134 -1.013803 7 Li pz - 15 -0.269818 1 Li px 103 0.270759 6 Li px - 105 -0.269001 6 Li pz 13 -0.258866 1 Li pz - 17 0.260010 1 Li pz 11 0.254611 1 Li px + 132 -1.021551 7 Li px 74 1.010057 5 Li px + 76 1.004882 5 Li pz 134 -0.986980 7 Li pz + 103 0.292170 6 Li px 15 -0.288303 1 Li px + 105 -0.288921 6 Li pz 17 0.278206 1 Li pz + 13 -0.242079 1 Li pz 11 0.235783 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.286478D-02 - MO Center= 1.0D-01, -1.6D+00, 7.5D-02, r^2= 4.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.244786D-02 + MO Center= 9.2D-02, -1.5D+00, 7.1D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.290319 1 Li s 131 -34.620792 7 Li s - 73 -34.379447 5 Li s 102 34.400500 6 Li s - 10 8.582440 1 Li s 98 8.055743 6 Li s - 104 5.970581 6 Li py 16 5.834903 1 Li py - 127 -5.350997 7 Li s 69 -5.287887 5 Li s + 14 34.533564 1 Li s 131 -33.865068 7 Li s + 73 -33.664845 5 Li s 102 33.690201 6 Li s + 10 9.046575 1 Li s 98 8.503769 6 Li s + 104 5.881417 6 Li py 16 5.739587 1 Li py + 127 -5.693506 7 Li s 69 -5.636901 5 Li s - Vector 29 Occ=0.000000D+00 E=-4.160966D-02 - MO Center= -3.4D-02, -1.8D+00, -4.2D-02, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.089961D-02 + MO Center= -3.1D-02, -1.7D+00, -4.1D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 36.174489 5 Li s 131 -36.206594 7 Li s - 69 7.479778 5 Li s 127 -7.492922 7 Li s - 134 4.737635 7 Li pz 74 -4.680084 5 Li px - 76 4.613421 5 Li pz 132 -4.575357 7 Li px - 33 3.504536 2 H s 53 -3.486947 4 H s + 73 35.951163 5 Li s 131 -36.071319 7 Li s + 69 8.181537 5 Li s 127 -8.211281 7 Li s + 134 4.624818 7 Li pz 74 -4.568134 5 Li px + 76 4.489990 5 Li pz 132 -4.470398 7 Li px + 33 3.680620 2 H s 53 -3.673321 4 H s - Vector 30 Occ=0.000000D+00 E=-4.050285D-02 - MO Center= -6.7D-02, 1.4D+00, -5.7D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.001441D-02 + MO Center= -5.4D-02, 1.3D+00, -4.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.607817 6 Li s 14 -17.329979 1 Li s - 150 -7.329115 8 H s 43 7.088841 3 H s - 98 6.806817 6 Li s 10 -5.774211 1 Li s - 131 -2.124172 7 Li s 73 -2.107929 5 Li s - 100 2.040221 6 Li py 132 -1.708537 7 Li px + 102 19.236824 6 Li s 14 -14.875296 1 Li s + 150 -7.520849 8 H s 43 7.264071 3 H s + 98 7.244230 6 Li s 10 -6.040870 1 Li s + 73 -2.228824 5 Li s 100 2.102489 6 Li py + 131 -2.084489 7 Li s 99 -1.693514 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.794804D-02 - MO Center= 7.1D-02, 1.7D+00, 6.8D-02, r^2= 6.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.686050D-02 + MO Center= 7.2D-02, 1.7D+00, 5.1D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.117076 6 Li s 10 4.897385 1 Li s - 102 4.449195 6 Li s 127 -3.718601 7 Li s - 69 -3.626449 5 Li s 131 -3.601578 7 Li s - 73 -3.308645 5 Li s 14 2.583732 1 Li s - 100 1.657421 6 Li py 12 1.517132 1 Li py + 98 4.458952 6 Li s 10 4.349123 1 Li s + 127 -3.421438 7 Li s 69 -3.315188 5 Li s + 100 1.428872 6 Li py 12 1.330835 1 Li py + 129 1.337450 7 Li py 71 1.314030 5 Li py + 53 -1.111191 4 H s 33 -1.078759 2 H s - Vector 32 Occ=0.000000D+00 E=-3.425734D-02 - MO Center= -7.9D-03, 4.4D-02, 2.4D-02, r^2= 5.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.353921D-02 + MO Center= -1.5D-02, -1.4D-01, 2.9D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.976516 7 Li s 73 14.729176 5 Li s - 69 8.195230 5 Li s 127 -8.224158 7 Li s - 133 4.171622 7 Li py 75 -4.132649 5 Li py - 130 2.296140 7 Li pz 70 -2.254437 5 Li px - 72 2.212984 5 Li pz 128 -2.201523 7 Li px + 131 -12.728925 7 Li s 73 12.471276 5 Li s + 69 7.684836 5 Li s 127 -7.703154 7 Li s + 133 3.869352 7 Li py 75 -3.826030 5 Li py + 130 2.130969 7 Li pz 70 -2.094210 5 Li px + 72 2.055729 5 Li pz 128 -2.043545 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.108915D-02 - MO Center= 1.1D-02, 1.1D+00, 1.3D-02, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-3.027572D-02 + MO Center= 9.2D-03, 1.2D+00, 1.2D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 79.908371 1 Li s 102 -80.038180 6 Li s - 15 9.052356 1 Li px 17 8.963418 1 Li pz - 103 8.855207 6 Li px 105 8.734889 6 Li pz - 104 -6.196274 6 Li py 16 5.578873 1 Li py - 150 -4.553182 8 H s 43 4.445611 3 H s + 14 81.574763 1 Li s 102 -81.803068 6 Li s + 15 9.242654 1 Li px 17 9.152064 1 Li pz + 103 9.052348 6 Li px 105 8.925444 6 Li pz + 104 -6.268587 6 Li py 16 5.623308 1 Li py + 150 -4.200435 8 H s 43 4.105904 3 H s - Vector 34 Occ=0.000000D+00 E=-2.397408D-02 - MO Center= 6.4D-02, 1.5D+00, 1.7D-02, r^2= 7.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.297398D-02 + MO Center= 4.5D-02, 1.1D+00, 1.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.494876 1 Li s 69 5.011388 5 Li s - 73 -4.970259 5 Li s 127 4.968954 7 Li s - 102 4.536880 6 Li s 131 -4.487396 7 Li s - 98 -1.916153 6 Li s 10 -1.897221 1 Li s - 75 1.770546 5 Li py 43 -1.653219 3 H s + 69 4.486242 5 Li s 127 4.473497 7 Li s + 14 2.431270 1 Li s 73 -1.996767 5 Li s + 102 1.819936 6 Li s 53 -1.683254 4 H s + 33 -1.673505 2 H s 131 -1.654381 7 Li s + 43 -1.557472 3 H s 150 -1.481445 8 H s - Vector 35 Occ=0.000000D+00 E=-2.340227D-02 - MO Center= -3.8D-02, -1.5D+00, -6.2D-02, r^2= 7.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.219167D-02 + MO Center= -5.4D-02, -1.5D+00, -6.1D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.824827 5 Li s 131 -6.704746 7 Li s - 127 -4.368274 7 Li s 69 4.265057 5 Li s - 76 4.125475 5 Li pz 132 -4.056059 7 Li px - 74 -3.894604 5 Li px 134 3.910190 7 Li pz - 133 -3.218662 7 Li py 75 3.150115 5 Li py + 127 -4.932700 7 Li s 69 4.844662 5 Li s + 133 -4.780748 7 Li py 75 4.729041 5 Li py + 131 4.671075 7 Li s 73 -4.546202 5 Li s + 17 -3.715761 1 Li pz 15 3.606916 1 Li px + 105 -3.550630 6 Li pz 103 3.452619 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.218106D-02 - MO Center= 2.1D-01, -8.0D-02, 2.0D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.126909D-02 + MO Center= 6.8D-02, -1.6D-01, 6.2D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.495763 5 Li s 131 -8.456741 7 Li s - 17 7.193633 1 Li pz 15 -6.618465 1 Li px - 74 -5.816783 5 Li px 103 5.769387 6 Li px - 134 5.564010 7 Li pz 105 -5.385938 6 Li pz - 76 -3.553015 5 Li pz 132 3.435615 7 Li px + 17 -6.597217 1 Li pz 103 -6.414659 6 Li px + 15 6.128749 1 Li px 105 6.155737 6 Li pz + 74 4.967342 5 Li px 134 -4.768333 7 Li pz + 76 4.431830 5 Li pz 132 -4.382748 7 Li px + 73 -1.319444 5 Li s 131 1.274717 7 Li s - Vector 37 Occ=0.000000D+00 E=-2.211363D-02 - MO Center= -1.3D-01, 3.5D+00, -1.3D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.093291D-02 + MO Center= 5.3D-02, 3.7D+00, -1.4D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.034836 5 Li s 131 -51.269234 7 Li s - 75 -7.580149 5 Li py 133 7.415862 7 Li py - 76 7.139668 5 Li pz 132 -7.075922 7 Li px - 74 -5.862199 5 Li px 134 5.841476 7 Li pz - 105 5.451153 6 Li pz 103 -5.162844 6 Li px + 73 53.276554 5 Li s 131 -52.288959 7 Li s + 74 -7.366916 5 Li px 132 -7.316494 7 Li px + 76 7.269053 5 Li pz 134 7.154389 7 Li pz + 75 -6.874031 5 Li py 133 6.668194 7 Li py + 105 4.164628 6 Li pz 17 3.668233 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.185585D-02 - MO Center= -1.8D-02, -1.4D+00, -2.1D-02, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.080866D-02 + MO Center= -2.0D-02, -1.4D+00, -2.0D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.636809 6 Li s 14 14.234180 1 Li s - 16 -7.633968 1 Li py 104 7.029666 6 Li py - 105 5.734422 6 Li pz 15 5.555059 1 Li px - 103 5.498967 6 Li px 17 4.880790 1 Li pz - 134 -3.606850 7 Li pz 132 -3.276972 7 Li px + 102 -16.652090 6 Li s 14 15.395884 1 Li s + 16 -7.562222 1 Li py 104 6.977338 6 Li py + 103 5.740832 6 Li px 105 5.728537 6 Li pz + 15 5.693463 1 Li px 17 5.018085 1 Li pz + 134 -3.692995 7 Li pz 76 -3.316263 5 Li pz - Vector 39 Occ=0.000000D+00 E=-2.094514D-02 - MO Center= -1.0D-01, -1.5D+00, -3.1D-02, r^2= 8.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.003758D-02 + MO Center= -1.1D-01, -1.1D+00, -9.0D-03, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.497268 1 Li s 131 -47.521281 7 Li s - 73 -46.222976 5 Li s 102 45.113652 6 Li s - 104 8.057359 6 Li py 16 7.723503 1 Li py - 98 -7.538558 6 Li s 10 -7.226146 1 Li s - 133 6.773564 7 Li py 75 6.660407 5 Li py + 14 49.521070 1 Li s 131 -48.281077 7 Li s + 73 -46.827448 5 Li s 102 45.513812 6 Li s + 104 8.087579 6 Li py 16 7.825148 1 Li py + 98 -7.425866 6 Li s 10 -7.000488 1 Li s + 133 6.932089 7 Li py 75 6.818146 5 Li py - Vector 40 Occ=0.000000D+00 E=-1.484581D-02 - MO Center= -1.8D-02, -6.0D-01, -1.3D-02, r^2= 6.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.448289D-02 + MO Center= -1.0D-02, -5.9D-01, -3.9D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 114.200830 1 Li s 102 -114.757774 6 Li s - 10 17.792342 1 Li s 98 -17.601009 6 Li s - 15 13.972431 1 Li px 17 13.754493 1 Li pz - 103 13.727370 6 Li px 105 13.491085 6 Li pz - 104 -7.942650 6 Li py 16 6.862488 1 Li py + 102 -113.885043 6 Li s 14 113.039295 1 Li s + 10 17.775625 1 Li s 98 -17.549152 6 Li s + 15 13.827228 1 Li px 17 13.605560 1 Li pz + 103 13.603155 6 Li px 105 13.373174 6 Li pz + 104 -7.962068 6 Li py 16 6.840514 1 Li py - Vector 41 Occ=0.000000D+00 E=-5.905390D-03 - MO Center= -4.0D-02, -1.6D+00, -4.0D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-5.286329D-03 + MO Center= -4.2D-02, -1.6D+00, -4.1D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.283465 6 Li s 131 -23.323950 7 Li s - 73 -23.134670 5 Li s 14 20.682030 1 Li s - 75 4.109672 5 Li py 133 4.124003 7 Li py - 69 -3.975763 5 Li s 127 -3.980824 7 Li s - 104 3.148295 6 Li py 103 -2.868055 6 Li px + 102 26.118355 6 Li s 131 -23.167098 7 Li s + 73 -22.992891 5 Li s 14 20.562966 1 Li s + 75 4.096218 5 Li py 133 4.109285 7 Li py + 69 -4.048865 5 Li s 127 -4.055389 7 Li s + 104 3.120770 6 Li py 103 -2.870109 6 Li px - Vector 42 Occ=0.000000D+00 E=-3.370594D-04 - MO Center= -7.8D-04, -3.1D-01, -4.7D-03, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 1.508314D-04 + MO Center= -1.4D-03, -3.2D-01, -5.2D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.137203 6 Li pz 15 1.128215 1 Li px - 17 -1.110163 1 Li pz 103 -1.112155 6 Li px - 101 -0.964224 6 Li pz 13 0.958658 1 Li pz - 99 0.956729 6 Li px 11 -0.945591 1 Li px - 128 -0.689210 7 Li px 72 0.678629 5 Li pz + 105 1.164169 6 Li pz 15 1.156585 1 Li px + 17 -1.138164 1 Li pz 103 -1.136309 6 Li px + 101 -0.968012 6 Li pz 13 0.962516 1 Li pz + 99 0.960958 6 Li px 11 -0.948442 1 Li px + 128 -0.685408 7 Li px 72 0.675354 5 Li pz - Vector 43 Occ=0.000000D+00 E= 5.020307D-03 - MO Center= 2.2D-02, 9.3D-01, -9.3D-04, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 5.474155D-03 + MO Center= 2.4D-02, 9.3D-01, 8.9D-04, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -26.885091 5 Li s 131 -26.382374 7 Li s - 14 26.087277 1 Li s 102 25.883910 6 Li s - 75 4.337921 5 Li py 133 4.274330 7 Li py - 104 3.380723 6 Li py 16 3.348498 1 Li py - 74 2.680142 5 Li px 134 2.657527 7 Li pz + 73 -26.843982 5 Li s 131 -26.317636 7 Li s + 14 25.987070 1 Li s 102 25.847306 6 Li s + 75 4.341589 5 Li py 133 4.276697 7 Li py + 104 3.364395 6 Li py 16 3.327354 1 Li py + 74 2.673779 5 Li px 134 2.647653 7 Li pz - Vector 44 Occ=0.000000D+00 E= 7.360233D-03 - MO Center= -1.8D-03, -7.1D-01, -4.9D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 7.633887D-03 + MO Center= -1.2D-03, -7.1D-01, -4.2D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 62.859282 1 Li s 102 -61.630969 6 Li s - 10 23.606821 1 Li s 98 -23.613579 6 Li s - 11 6.395844 1 Li px 13 6.357284 1 Li pz - 99 6.327386 6 Li px 101 6.257470 6 Li pz - 15 6.153277 1 Li px 17 6.156147 1 Li pz + 14 61.970940 1 Li s 102 -60.761046 6 Li s + 10 23.698764 1 Li s 98 -23.710659 6 Li s + 11 6.405283 1 Li px 13 6.365319 1 Li pz + 99 6.337590 6 Li px 101 6.266351 6 Li pz + 15 6.032223 1 Li px 17 6.032225 1 Li pz - Vector 45 Occ=0.000000D+00 E= 1.025166D-02 - MO Center= 1.4D-04, 9.9D-01, 1.0D-02, r^2= 4.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.065688D-02 + MO Center= -1.1D-03, 9.8D-01, 9.6D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -48.609278 7 Li s 73 48.099644 5 Li s - 134 6.720941 7 Li pz 74 -6.633546 5 Li px - 76 6.534088 5 Li pz 132 -6.558953 7 Li px - 33 -5.082751 2 H s 53 5.077729 4 H s - 75 -3.673558 5 Li py 133 3.690620 7 Li py + 131 -48.740447 7 Li s 73 48.224983 5 Li s + 134 6.764160 7 Li pz 74 -6.671914 5 Li px + 76 6.575241 5 Li pz 132 -6.596358 7 Li px + 33 -5.119171 2 H s 53 5.113468 4 H s + 75 -3.650431 5 Li py 133 3.668354 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.333458D-02 - MO Center= -3.6D-03, -9.5D-01, -1.1D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.363709D-02 + MO Center= -5.3D-03, -9.2D-01, -1.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.379073 6 Li s 14 26.893487 1 Li s - 131 -26.341366 7 Li s 73 -26.089072 5 Li s - 69 -14.335186 5 Li s 127 -14.382753 7 Li s - 33 6.577204 2 H s 53 6.581666 4 H s - 104 5.402212 6 Li py 16 5.085332 1 Li py + 102 28.257319 6 Li s 14 26.889605 1 Li s + 131 -26.291498 7 Li s 73 -26.033224 5 Li s + 69 -14.356959 5 Li s 127 -14.404047 7 Li s + 33 6.573513 2 H s 53 6.578441 4 H s + 104 5.384138 6 Li py 16 5.081921 1 Li py - Vector 47 Occ=0.000000D+00 E= 2.269158D-02 - MO Center= 4.5D-02, 8.1D-01, -8.4D-04, r^2= 3.1D+01 + Vector 47 Occ=0.000000D+00 E= 2.300575D-02 + MO Center= 4.5D-02, 8.0D-01, -7.6D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.707488 5 Li s 131 -24.783060 7 Li s - 69 5.160236 5 Li s 127 -5.128031 7 Li s - 75 -4.582002 5 Li py 133 4.575185 7 Li py - 53 4.047744 4 H s 33 -4.013853 2 H s - 72 2.797855 5 Li pz 130 2.747510 7 Li pz + 73 24.289211 5 Li s 131 -24.362847 7 Li s + 69 5.229263 5 Li s 127 -5.202436 7 Li s + 75 -4.579680 5 Li py 133 4.573188 7 Li py + 53 4.065063 4 H s 33 -4.031137 2 H s + 72 2.806042 5 Li pz 130 2.757080 7 Li pz - Vector 48 Occ=0.000000D+00 E= 2.820299D-02 - MO Center= -1.6D-01, 2.7D-01, -1.0D-01, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.856359D-02 + MO Center= -2.5D-01, 2.3D-01, -2.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.101703 1 Li s 131 -8.533346 7 Li s - 73 -8.132336 5 Li s 10 -7.299512 1 Li s - 33 -3.396157 2 H s 53 -3.367599 4 H s - 150 3.359916 8 H s 43 3.316895 3 H s - 69 2.651100 5 Li s 129 -2.630379 7 Li py + 14 26.753172 1 Li s 10 -9.068404 1 Li s + 131 -8.976412 7 Li s 73 -8.542310 5 Li s + 102 -8.235370 6 Li s 33 -3.342162 2 H s + 53 -3.314112 4 H s 150 3.285911 8 H s + 43 3.082571 3 H s 17 2.791012 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.871709D-02 - MO Center= 1.4D-01, -4.0D-01, 1.3D-01, r^2= 4.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.886456D-02 + MO Center= 2.3D-01, -3.8D-01, 2.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -81.281130 6 Li s 14 78.407862 1 Li s - 98 20.196318 6 Li s 10 -18.809445 1 Li s - 103 8.902647 6 Li px 15 8.817876 1 Li px - 17 8.685976 1 Li pz 105 8.718316 6 Li pz - 104 -5.786546 6 Li py 16 4.671811 1 Li py + 102 -81.621018 6 Li s 14 76.927556 1 Li s + 98 20.222242 6 Li s 10 -17.919189 1 Li s + 103 8.915208 6 Li px 105 8.720160 6 Li pz + 15 8.672046 1 Li px 17 8.530691 1 Li pz + 104 -5.920219 6 Li py 16 4.482093 1 Li py - Vector 50 Occ=0.000000D+00 E= 2.937978D-02 - MO Center= -2.4D-02, -7.5D-01, -1.6D-02, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.949727D-02 + MO Center= -2.5D-02, -7.5D-01, -1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -28.172098 7 Li s 73 28.014268 5 Li s - 127 7.895946 7 Li s 69 -7.825417 5 Li s - 33 5.393241 2 H s 53 -5.383484 4 H s - 75 -3.645629 5 Li py 133 3.638040 7 Li py - 134 3.142476 7 Li pz 74 -3.007066 5 Li px + 73 28.792944 5 Li s 131 -28.930133 7 Li s + 127 7.861090 7 Li s 69 -7.799828 5 Li s + 33 5.333494 2 H s 53 -5.315406 4 H s + 75 -3.745415 5 Li py 133 3.733633 7 Li py + 134 3.232159 7 Li pz 74 -3.091987 5 Li px - Vector 51 Occ=0.000000D+00 E= 4.317230D-02 - MO Center= 2.5D-02, 1.3D+00, 2.8D-02, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 4.339185D-02 + MO Center= 2.6D-02, 1.4D+00, 2.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.814725 1 Li s 73 -28.292994 5 Li s - 131 -28.332020 7 Li s 102 27.585203 6 Li s - 69 24.015663 5 Li s 127 24.129482 7 Li s - 10 -17.132401 1 Li s 98 -16.828588 6 Li s - 43 -12.412702 3 H s 150 -11.542890 8 H s + 14 28.891051 1 Li s 73 -28.375791 5 Li s + 131 -28.414263 7 Li s 102 27.654126 6 Li s + 69 23.964059 5 Li s 127 24.078412 7 Li s + 10 -17.088791 1 Li s 98 -16.783550 6 Li s + 43 -12.450939 3 H s 150 -11.580153 8 H s - Vector 52 Occ=0.000000D+00 E= 4.970063D-02 - MO Center= -1.3D-02, -4.6D-01, -9.6D-03, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 4.975158D-02 + MO Center= -1.3D-02, -4.5D-01, -9.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.075482 6 Li s 131 -12.405068 7 Li s - 73 -12.303605 5 Li s 14 12.084555 1 Li s - 33 -6.960102 2 H s 53 -6.935626 4 H s - 127 3.069838 7 Li s 69 3.047182 5 Li s - 67 -2.425998 5 Li py 125 -2.435308 7 Li py + 102 13.480411 6 Li s 131 -12.820881 7 Li s + 73 -12.717268 5 Li s 14 12.504381 1 Li s + 33 -6.926921 2 H s 53 -6.902791 4 H s + 127 3.349529 7 Li s 69 3.325100 5 Li s + 67 -2.419325 5 Li py 125 -2.428429 7 Li py - Vector 53 Occ=0.000000D+00 E= 5.657814D-02 - MO Center= 7.2D-01, 4.8D-01, -7.6D-01, r^2= 2.2D+01 + Vector 53 Occ=0.000000D+00 E= 5.667593D-02 + MO Center= 6.6D-01, 4.9D-01, -7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.019599 1 Li s 102 -30.558959 6 Li s - 43 6.204462 3 H s 150 -5.930263 8 H s - 17 5.510149 1 Li pz 103 5.481274 6 Li px - 98 3.199618 6 Li s 15 3.075080 1 Li px - 105 2.843315 6 Li pz 10 -2.779824 1 Li s + 14 31.917882 1 Li s 102 -31.440813 6 Li s + 43 6.403877 3 H s 150 -6.125642 8 H s + 17 5.523502 1 Li pz 103 5.493935 6 Li px + 15 3.322330 1 Li px 98 3.289865 6 Li s + 105 3.089958 6 Li pz 10 -2.864802 1 Li s - Vector 54 Occ=0.000000D+00 E= 5.679331D-02 - MO Center= -7.4D-01, 3.6D-01, 7.4D-01, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.690760D-02 + MO Center= -6.9D-01, 3.5D-01, 6.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.684892 1 Li s 102 -17.443897 6 Li s - 15 4.615548 1 Li px 105 4.597557 6 Li pz - 43 3.561191 3 H s 150 -3.450368 8 H s - 101 -2.505132 6 Li pz 11 -2.489078 1 Li px - 128 2.343315 7 Li px 130 2.350466 7 Li pz + 14 15.831850 1 Li s 102 -15.616680 6 Li s + 15 4.452806 1 Li px 105 4.448807 6 Li pz + 43 3.199848 3 H s 150 -3.104635 8 H s + 101 -2.506418 6 Li pz 11 -2.489091 1 Li px + 128 2.322734 7 Li px 130 2.325031 7 Li pz - Vector 55 Occ=0.000000D+00 E= 6.522312D-02 - MO Center= -1.6D-02, -1.2D+00, -1.9D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.534759D-02 + MO Center= -1.6D-02, -1.2D+00, -1.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -3.416508 1 Li py 12 3.340440 1 Li py - 104 3.301931 6 Li py 100 -3.272973 6 Li py - 150 2.221371 8 H s 43 -2.206722 3 H s - 14 -1.568406 1 Li s 8 -1.408521 1 Li py - 74 -1.408148 5 Li px 132 -1.404296 7 Li px + 16 -3.448676 1 Li py 12 3.344994 1 Li py + 104 3.331138 6 Li py 100 -3.277148 6 Li py + 150 2.217471 8 H s 43 -2.201633 3 H s + 14 -1.478045 1 Li s 74 -1.421843 5 Li px + 132 -1.417500 7 Li px 8 -1.408734 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.825077D-02 + Vector 56 Occ=0.000000D+00 E= 6.838631D-02 MO Center= -1.7D-02, -1.2D+00, -2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.159634 7 Li s 73 10.035073 5 Li s - 127 -5.026667 7 Li s 69 4.878903 5 Li s - 129 2.204159 7 Li py 134 2.191077 7 Li pz - 71 -2.180052 5 Li py 76 2.177018 5 Li pz - 132 -2.140074 7 Li px 74 -2.129045 5 Li px + 131 -10.125359 7 Li s 73 9.999250 5 Li s + 127 -5.083165 7 Li s 69 4.935535 5 Li s + 129 2.221554 7 Li py 71 -2.197520 5 Li py + 134 2.198008 7 Li pz 76 2.184652 5 Li pz + 132 -2.147270 7 Li px 74 -2.135287 5 Li px - Vector 57 Occ=0.000000D+00 E= 8.195310D-02 - MO Center= 7.7D-03, 5.9D-01, 8.6D-03, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 8.207357D-02 + MO Center= 7.8D-03, 5.9D-01, 8.6D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.242291 7 Li s 73 16.156732 5 Li s - 127 7.393319 7 Li s 69 -7.305419 5 Li s - 33 -4.202921 2 H s 53 4.215400 4 H s - 134 2.381156 7 Li pz 74 -2.336731 5 Li px - 71 2.309334 5 Li py 129 -2.302845 7 Li py + 131 -16.470643 7 Li s 73 16.384541 5 Li s + 127 7.362632 7 Li s 69 -7.276272 5 Li s + 33 -4.212818 2 H s 53 4.225567 4 H s + 134 2.419259 7 Li pz 74 -2.374234 5 Li px + 71 2.299636 5 Li py 76 2.303556 5 Li pz - Vector 58 Occ=0.000000D+00 E= 9.577734D-02 - MO Center= 2.7D-02, -2.3D-02, 2.8D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 9.581142D-02 + MO Center= 2.7D-02, -2.3D-02, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.848650 5 Li s 127 7.831580 7 Li s - 33 -7.226305 2 H s 53 -7.239251 4 H s - 14 -7.051399 1 Li s 43 -5.899393 3 H s - 73 5.864090 5 Li s 150 -5.871678 8 H s - 131 5.831348 7 Li s 102 -5.300211 6 Li s + 69 7.829597 5 Li s 127 7.812415 7 Li s + 33 -7.230529 2 H s 53 -7.243327 4 H s + 14 -7.089056 1 Li s 73 5.922519 5 Li s + 43 -5.886455 3 H s 131 5.888937 7 Li s + 150 -5.857748 8 H s 102 -5.379348 6 Li s - Vector 59 Occ=0.000000D+00 E= 9.911031D-02 - MO Center= -1.5D-02, -1.7D-02, -1.3D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 9.925579D-02 + MO Center= -1.5D-02, -1.5D-02, -1.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -57.011758 6 Li s 14 56.677666 1 Li s - 10 17.274818 1 Li s 98 -17.244451 6 Li s - 15 6.387002 1 Li px 17 6.312426 1 Li pz - 103 6.296405 6 Li px 105 6.193551 6 Li pz - 11 4.713864 1 Li px 13 4.659313 1 Li pz + 102 -57.121362 6 Li s 14 56.788895 1 Li s + 10 17.314938 1 Li s 98 -17.283634 6 Li s + 15 6.397881 1 Li px 17 6.323046 1 Li pz + 103 6.306436 6 Li px 105 6.203418 6 Li pz + 11 4.723254 1 Li px 13 4.668591 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.188337D-01 + Vector 60 Occ=0.000000D+00 E= 1.189277D-01 MO Center= -1.5D-02, -1.1D-01, -9.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.376665 6 Li s 131 -9.626405 7 Li s - 73 -9.510142 5 Li s 14 9.128924 1 Li s - 127 -5.608421 7 Li s 69 -5.578304 5 Li s - 123 3.925233 7 Li s 65 3.890534 5 Li s - 33 3.854847 2 H s 53 3.849251 4 H s + 102 10.374984 6 Li s 131 -9.624128 7 Li s + 73 -9.506979 5 Li s 14 9.124757 1 Li s + 127 -5.618084 7 Li s 69 -5.587887 5 Li s + 123 3.920708 7 Li s 65 3.886044 5 Li s + 33 3.851448 2 H s 53 3.845911 4 H s - Vector 61 Occ=0.000000D+00 E= 1.452614D-01 - MO Center= -8.0D-03, -6.9D-01, -1.1D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.453229D-01 + MO Center= -8.1D-03, -6.9D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.886797 6 Li s 69 -9.723624 5 Li s - 127 -9.763808 7 Li s 14 9.485974 1 Li s - 131 -9.378511 7 Li s 73 -9.317908 5 Li s - 98 6.825075 6 Li s 10 6.675222 1 Li s - 43 3.547934 3 H s 100 3.257325 6 Li py + 102 9.918449 6 Li s 69 -9.737820 5 Li s + 127 -9.778133 7 Li s 14 9.525536 1 Li s + 131 -9.413220 7 Li s 73 -9.352280 5 Li s + 98 6.830931 6 Li s 10 6.681905 1 Li s + 43 3.551246 3 H s 100 3.262546 6 Li py - Vector 62 Occ=0.000000D+00 E= 1.640096D-01 + Vector 62 Occ=0.000000D+00 E= 1.640122D-01 MO Center= 9.9D-03, 4.2D-01, 2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 1.018795 5 Li dxy 142 -0.997114 7 Li dxy - 145 -0.996738 7 Li dyz 87 0.980837 5 Li dyz - 97 -0.664812 6 Li pz 7 -0.644226 1 Li px - 9 0.628355 1 Li pz 95 0.626440 6 Li px - 101 0.335308 6 Li pz 11 0.324443 1 Li px + 84 1.018709 5 Li dxy 142 -0.997026 7 Li dxy + 145 -0.996671 7 Li dyz 87 0.980740 5 Li dyz + 97 -0.664663 6 Li pz 7 -0.644081 1 Li px + 9 0.628287 1 Li pz 95 0.626356 6 Li px + 101 0.335561 6 Li pz 11 0.324701 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.784394D-01 + Vector 63 Occ=0.000000D+00 E= 1.784429D-01 MO Center= 1.3D-02, 5.7D-01, 5.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.499873 5 Li s 131 -5.476538 7 Li s - 53 4.037835 4 H s 33 -4.013382 2 H s - 32 -1.574209 2 H s 52 1.578336 4 H s - 65 -1.063960 5 Li s 123 1.020912 7 Li s - 86 -0.944509 5 Li dyy 144 0.941598 7 Li dyy + 73 5.509780 5 Li s 131 -5.486448 7 Li s + 53 4.037009 4 H s 33 -4.012583 2 H s + 32 -1.573611 2 H s 52 1.577703 4 H s + 65 -1.062447 5 Li s 123 1.019508 7 Li s + 86 -0.944123 5 Li dyy 144 0.941226 7 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.892335D-01 + Vector 64 Occ=0.000000D+00 E= 1.892731D-01 MO Center= -2.8D-02, -6.5D-01, -2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.535280 1 Li s 102 -34.399992 6 Li s - 6 -7.009067 1 Li s 94 7.036675 6 Li s - 7 -4.971248 1 Li px 95 -4.939544 6 Li px - 9 -4.856499 1 Li pz 97 -4.863467 6 Li pz - 15 3.612374 1 Li px 17 3.589214 1 Li pz + 14 34.565424 1 Li s 102 -34.431789 6 Li s + 6 -6.997161 1 Li s 94 7.025548 6 Li s + 7 -4.963323 1 Li px 95 -4.931780 6 Li px + 9 -4.848296 1 Li pz 97 -4.856309 6 Li pz + 15 3.614370 1 Li px 17 3.591315 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.912729D-01 + Vector 65 Occ=0.000000D+00 E= 1.912831D-01 MO Center= -2.0D-02, -3.1D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.048917 1 Li pz 95 1.039454 6 Li px - 7 -0.920516 1 Li px 97 -0.881201 6 Li pz - 83 0.598092 5 Li dxx 99 -0.600896 6 Li px - 102 0.598714 6 Li s 141 0.600995 7 Li dxx - 88 -0.590556 5 Li dzz 146 -0.584550 7 Li dzz + 9 1.050149 1 Li pz 95 1.040453 6 Li px + 7 -0.919782 1 Li px 97 -0.880652 6 Li pz + 102 0.605862 6 Li s 99 -0.601735 6 Li px + 83 0.597924 5 Li dxx 141 0.600790 7 Li dxx + 88 -0.590440 5 Li dzz 146 -0.584465 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 1.995122D-01 + Vector 66 Occ=0.000000D+00 E= 1.996078D-01 MO Center= 1.1D-02, 2.9D-01, 1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.400335 6 Li s 131 -13.259359 7 Li s - 73 -13.161649 5 Li s 14 12.554905 1 Li s - 123 7.420672 7 Li s 65 7.374652 5 Li s - 127 6.543867 7 Li s 69 6.509834 5 Li s - 43 -4.649510 3 H s 126 -4.550629 7 Li pz + 102 13.453860 6 Li s 131 -13.316546 7 Li s + 73 -13.219849 5 Li s 14 12.615995 1 Li s + 123 7.422357 7 Li s 65 7.376632 5 Li s + 127 6.538919 7 Li s 69 6.504765 5 Li s + 43 -4.651803 3 H s 126 -4.551902 7 Li pz - Vector 67 Occ=0.000000D+00 E= 2.059440D-01 + Vector 67 Occ=0.000000D+00 E= 2.059630D-01 MO Center= 9.9D-03, -3.1D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.835163 7 Li s 73 9.576535 5 Li s - 33 -4.879368 2 H s 53 4.878158 4 H s - 52 1.865532 4 H s 32 -1.843146 2 H s - 123 1.778926 7 Li s 65 -1.659987 5 Li s - 125 -1.556029 7 Li py 67 1.513580 5 Li py + 131 -9.841711 7 Li s 73 9.579555 5 Li s + 33 -4.880866 2 H s 53 4.879605 4 H s + 52 1.865303 4 H s 32 -1.843338 2 H s + 123 1.775853 7 Li s 65 -1.655542 5 Li s + 125 -1.552591 7 Li py 67 1.509420 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.162749D-01 + Vector 68 Occ=0.000000D+00 E= 2.163160D-01 MO Center= -8.8D-02, -9.9D-01, -8.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.563809 1 Li s 102 -36.883411 6 Li s - 6 -9.444684 1 Li s 94 9.034007 6 Li s - 7 -6.172750 1 Li px 9 -6.089203 1 Li pz - 95 -5.801282 6 Li px 97 -5.678783 6 Li pz - 15 4.014709 1 Li px 17 3.954891 1 Li pz + 14 37.690110 1 Li s 102 -37.006856 6 Li s + 6 -9.456030 1 Li s 94 9.044790 6 Li s + 7 -6.180364 1 Li px 9 -6.096742 1 Li pz + 95 -5.808385 6 Li px 97 -5.685794 6 Li pz + 15 4.027275 1 Li px 17 3.967231 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.229901D-01 + Vector 69 Occ=0.000000D+00 E= 2.230040D-01 MO Center= 6.3D-02, -2.2D-01, 6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.899338 2 H s 52 6.854030 4 H s - 102 6.534291 6 Li s 98 -6.456663 6 Li s - 10 -6.008248 1 Li s 69 5.474125 5 Li s - 127 5.407831 7 Li s 131 -4.820588 7 Li s - 73 -4.483472 5 Li s 94 -3.513755 6 Li s + 32 6.898652 2 H s 52 6.853596 4 H s + 102 6.559435 6 Li s 98 -6.457876 6 Li s + 10 -6.010035 1 Li s 69 5.476763 5 Li s + 127 5.410797 7 Li s 131 -4.839752 7 Li s + 73 -4.503299 5 Li s 94 -3.515851 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.328323D-01 - MO Center= 1.8D-02, 5.8D-01, -6.7D-05, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.328872D-01 + MO Center= 1.8D-02, 5.8D-01, -9.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.666620 5 Li s 131 -13.677385 7 Li s - 127 -5.090172 7 Li s 69 5.023682 5 Li s - 130 1.979814 7 Li pz 72 1.966227 5 Li pz - 128 -1.944751 7 Li px 70 -1.932724 5 Li px - 97 -1.903476 6 Li pz 95 1.829420 6 Li px + 73 13.669350 5 Li s 131 -13.681170 7 Li s + 127 -5.098229 7 Li s 69 5.032209 5 Li s + 130 1.982315 7 Li pz 72 1.968834 5 Li pz + 128 -1.947278 7 Li px 70 -1.935222 5 Li px + 97 -1.899470 6 Li pz 95 1.825911 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.423872D-01 - MO Center= 3.2D-03, -3.6D-02, 1.0D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.424036D-01 + MO Center= 3.2D-03, -3.5D-02, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.997174 5 Li s 127 9.007082 7 Li s - 10 -4.725692 1 Li s 98 -4.622077 6 Li s - 43 -3.895153 3 H s 150 -3.528200 8 H s - 33 -2.265014 2 H s 53 -2.256910 4 H s - 65 2.061834 5 Li s 123 2.058594 7 Li s + 69 8.994674 5 Li s 127 9.004341 7 Li s + 10 -4.724425 1 Li s 98 -4.620279 6 Li s + 43 -3.895124 3 H s 150 -3.528248 8 H s + 33 -2.262800 2 H s 53 -2.254609 4 H s + 65 2.055643 5 Li s 123 2.052420 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.457044D-01 - MO Center= -1.3D-03, -5.9D-01, -7.6D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.457199D-01 + MO Center= -1.2D-03, -5.9D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.178776 1 Li dxx 29 -1.171389 1 Li dzz - 112 1.131148 6 Li dxx 117 -1.126718 6 Li dzz - 131 -0.625683 7 Li s 141 0.521524 7 Li dxx - 73 0.518885 5 Li s 88 -0.505006 5 Li dzz - 9 -0.496889 1 Li pz 83 0.490682 5 Li dxx + 24 1.178668 1 Li dxx 29 -1.171315 1 Li dzz + 112 1.131060 6 Li dxx 117 -1.126650 6 Li dzz + 131 -0.626984 7 Li s 73 0.519834 5 Li s + 141 0.521724 7 Li dxx 88 -0.505180 5 Li dzz + 9 -0.496589 1 Li pz 83 0.490863 5 Li dxx - Vector 73 Occ=0.000000D+00 E= 2.520708D-01 + Vector 73 Occ=0.000000D+00 E= 2.520977D-01 MO Center= -2.2D-02, 9.7D-02, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.702080 1 Li s 73 -5.316720 5 Li s - 131 -5.290344 7 Li s 127 4.872001 7 Li s - 69 4.804082 5 Li s 102 4.458424 6 Li s - 123 4.249031 7 Li s 65 4.222114 5 Li s - 53 -3.497615 4 H s 33 -3.456805 2 H s + 14 5.741532 1 Li s 73 -5.352735 5 Li s + 131 -5.327364 7 Li s 127 4.885212 7 Li s + 69 4.817080 5 Li s 102 4.490874 6 Li s + 123 4.255740 7 Li s 65 4.228560 5 Li s + 53 -3.499094 4 H s 33 -3.458215 2 H s - Vector 74 Occ=0.000000D+00 E= 2.591851D-01 - MO Center= 9.2D-03, 7.3D-01, 1.3D-03, r^2= 1.8D+01 + Vector 74 Occ=0.000000D+00 E= 2.592439D-01 + MO Center= 9.3D-03, 7.3D-01, 1.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.299036 5 Li s 131 -18.363707 7 Li s - 65 -5.447044 5 Li s 123 5.403471 7 Li s - 67 5.081007 5 Li py 125 -5.076908 7 Li py - 126 -3.937355 7 Li pz 66 3.911927 5 Li px - 68 -3.825158 5 Li pz 124 3.733854 7 Li px + 73 18.362406 5 Li s 131 -18.426979 7 Li s + 65 -5.449744 5 Li s 123 5.405939 7 Li s + 67 5.083432 5 Li py 125 -5.079250 7 Li py + 126 -3.939142 7 Li pz 66 3.913767 5 Li px + 68 -3.827059 5 Li pz 124 3.735504 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.635807D-01 + Vector 75 Occ=0.000000D+00 E= 2.635878D-01 MO Center= 2.4D-02, 1.8D-01, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.750315 6 Li s 14 14.177172 1 Li s - 94 3.461935 6 Li s 150 3.428046 8 H s - 43 -3.370810 3 H s 6 -3.138346 1 Li s - 95 -2.734013 6 Li px 97 -2.650596 6 Li pz - 7 -2.566790 1 Li px 9 -2.490862 1 Li pz + 102 -14.793200 6 Li s 14 14.215666 1 Li s + 94 3.466652 6 Li s 150 3.427667 8 H s + 43 -3.370333 3 H s 6 -3.142272 1 Li s + 95 -2.737093 6 Li px 97 -2.653097 6 Li pz + 7 -2.569422 1 Li px 9 -2.492946 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.985805D-01 + Vector 76 Occ=0.000000D+00 E= 2.985833D-01 MO Center= -3.9D-03, -2.7D-01, -1.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.532583 6 Li s 10 10.417711 1 Li s - 102 9.831400 6 Li s 14 -9.303750 1 Li s - 149 4.917995 8 H s 42 -4.361030 3 H s - 96 -2.705348 6 Li py 8 2.501937 1 Li py - 6 2.317312 1 Li s 113 2.233711 6 Li dxy + 98 -10.531993 6 Li s 10 10.417625 1 Li s + 102 9.847964 6 Li s 14 -9.320763 1 Li s + 149 4.917859 8 H s 42 -4.361809 3 H s + 96 -2.704664 6 Li py 8 2.501503 1 Li py + 6 2.317844 1 Li s 113 2.233549 6 Li dxy - Vector 77 Occ=0.000000D+00 E= 3.041474D-01 + Vector 77 Occ=0.000000D+00 E= 3.041727D-01 MO Center= 1.2D-02, 1.9D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.610261 2 H s 52 -8.636296 4 H s - 67 -3.150290 5 Li py 125 3.091592 7 Li py - 97 -2.368464 6 Li pz 9 -2.354301 1 Li pz - 95 2.338570 6 Li px 7 2.323051 1 Li px - 123 -2.213763 7 Li s 65 2.182655 5 Li s + 32 8.610126 2 H s 52 -8.636159 4 H s + 67 -3.151312 5 Li py 125 3.092647 7 Li py + 97 -2.368115 6 Li pz 9 -2.353892 1 Li pz + 95 2.338126 6 Li px 7 2.322563 1 Li px + 123 -2.214205 7 Li s 65 2.183099 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.216097D-01 - MO Center= -1.7D-02, 4.2D-01, -1.7D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.216510D-01 + MO Center= -1.8D-02, 4.2D-01, -1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.418886 1 Li s 73 -10.202666 5 Li s - 131 -10.075712 7 Li s 102 9.503838 6 Li s - 42 6.627405 3 H s 149 6.269851 8 H s - 125 -3.382130 7 Li py 67 -3.347405 5 Li py - 123 -2.769752 7 Li s 65 -2.719974 5 Li s + 14 11.433647 1 Li s 73 -10.215747 5 Li s + 131 -10.088248 7 Li s 102 9.516583 6 Li s + 42 6.633613 3 H s 149 6.277292 8 H s + 125 -3.391690 7 Li py 67 -3.356760 5 Li py + 123 -2.774568 7 Li s 65 -2.724693 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.256037D-01 - MO Center= 3.0D-03, 8.4D-01, 4.4D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.256195D-01 + MO Center= 3.1D-03, 8.5D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.800477 7 Li s 69 11.669178 5 Li s - 43 -9.706835 3 H s 150 -8.682440 8 H s - 10 -5.680857 1 Li s 98 -4.837862 6 Li s - 125 3.219678 7 Li py 67 3.136660 5 Li py - 126 -2.774783 7 Li pz 42 -2.733232 3 H s + 127 11.808713 7 Li s 69 11.677523 5 Li s + 43 -9.709435 3 H s 150 -8.685295 8 H s + 10 -5.689706 1 Li s 98 -4.845205 6 Li s + 125 3.209730 7 Li py 67 3.126824 5 Li py + 126 -2.769486 7 Li pz 42 -2.715102 3 H s - Vector 80 Occ=0.000000D+00 E= 3.270465D-01 + Vector 80 Occ=0.000000D+00 E= 3.270712D-01 MO Center= -8.4D-02, 8.0D-02, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.753135 6 Li s 14 -10.023739 1 Li s - 96 -5.099236 6 Li py 8 4.982432 1 Li py - 124 3.558656 7 Li px 126 3.286425 7 Li pz - 150 -3.041272 8 H s 68 2.983474 5 Li pz - 66 2.784801 5 Li px 42 2.709314 3 H s + 102 11.769979 6 Li s 14 -10.030160 1 Li s + 96 -5.100382 6 Li py 8 4.982465 1 Li py + 124 3.557842 7 Li px 126 3.287616 7 Li pz + 150 -3.040160 8 H s 68 2.982607 5 Li pz + 66 2.785878 5 Li px 42 2.711145 3 H s - Vector 81 Occ=0.000000D+00 E= 3.299205D-01 + Vector 81 Occ=0.000000D+00 E= 3.299457D-01 MO Center= 8.4D-02, 7.8D-02, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.081101 1 Li pz 95 -3.908778 6 Li px - 7 3.729736 1 Li px 97 3.743653 6 Li pz - 66 3.230313 5 Li px 68 3.052996 5 Li pz - 124 -2.651050 7 Li px 126 -2.485087 7 Li pz - 116 2.317333 6 Li dyz 25 2.224447 1 Li dxy + 9 -4.081426 1 Li pz 95 -3.908949 6 Li px + 7 3.729951 1 Li px 97 3.743933 6 Li pz + 66 3.230383 5 Li px 68 3.053389 5 Li pz + 124 -2.651123 7 Li px 126 -2.485532 7 Li pz + 116 2.317425 6 Li dyz 25 2.224516 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.563920D-01 + Vector 82 Occ=0.000000D+00 E= 3.564167D-01 MO Center= 1.5D-02, -2.4D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.517515 7 Li s 73 4.351445 5 Li s - 52 3.099598 4 H s 32 -3.080901 2 H s - 69 -2.981465 5 Li s 127 2.977493 7 Li s - 65 -2.079761 5 Li s 123 2.022797 7 Li s - 53 -1.690052 4 H s 33 1.582273 2 H s + 131 -4.520374 7 Li s 73 4.354605 5 Li s + 52 3.101154 4 H s 32 -3.082554 2 H s + 69 -2.982389 5 Li s 127 2.977950 7 Li s + 65 -2.080128 5 Li s 123 2.023178 7 Li s + 53 -1.689981 4 H s 33 1.582370 2 H s - Vector 83 Occ=0.000000D+00 E= 3.617243D-01 + Vector 83 Occ=0.000000D+00 E= 3.617493D-01 MO Center= -1.7D-02, -5.2D-01, 3.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.468025 6 Li s 69 3.310005 5 Li s - 33 -3.269659 2 H s 127 3.247647 7 Li s - 53 -3.195680 4 H s 94 -3.052560 6 Li s - 6 -3.023266 1 Li s 73 -2.974186 5 Li s - 14 2.947019 1 Li s 131 -2.851142 7 Li s + 102 3.463922 6 Li s 69 3.300412 5 Li s + 33 -3.268849 2 H s 127 3.238066 7 Li s + 53 -3.194918 4 H s 94 -3.053525 6 Li s + 6 -3.024413 1 Li s 73 -2.970782 5 Li s + 14 2.945455 1 Li s 131 -2.847856 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.812164D-01 + Vector 84 Occ=0.000000D+00 E= 3.812290D-01 MO Center= 5.5D-02, -5.8D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.139163 5 Li s 14 -7.744903 1 Li s - 102 -7.049830 6 Li s 131 5.298512 7 Li s - 32 4.992326 2 H s 98 4.091328 6 Li s - 10 3.775017 1 Li s 33 -3.308378 2 H s - 69 -3.281825 5 Li s 53 -2.151413 4 H s + 73 9.157865 5 Li s 14 -7.757138 1 Li s + 102 -7.060959 6 Li s 131 5.303057 7 Li s + 32 4.994624 2 H s 98 4.091503 6 Li s + 10 3.775173 1 Li s 33 -3.310180 2 H s + 69 -3.283187 5 Li s 53 -2.151402 4 H s - Vector 85 Occ=0.000000D+00 E= 3.822304D-01 + Vector 85 Occ=0.000000D+00 E= 3.822421D-01 MO Center= -8.4D-02, -2.6D-01, 6.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.561720 7 Li s 52 6.848413 4 H s - 32 -4.874565 2 H s 73 -4.141720 5 Li s - 127 -4.017576 7 Li s 53 -2.769658 4 H s - 69 2.667312 5 Li s 102 -2.329871 6 Li s - 14 -2.196916 1 Li s 123 -1.982577 7 Li s + 131 8.582883 7 Li s 52 6.851251 4 H s + 32 -4.875161 2 H s 73 -4.149876 5 Li s + 127 -4.017445 7 Li s 53 -2.771475 4 H s + 69 2.665104 5 Li s 102 -2.336396 6 Li s + 14 -2.203572 1 Li s 123 -1.982629 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.895278D-01 + Vector 86 Occ=0.000000D+00 E= 3.895369D-01 MO Center= 6.5D-04, -4.1D-01, -8.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.273652 5 Li px 126 -1.227018 7 Li pz - 124 -1.218246 7 Li px 68 1.199095 5 Li pz - 116 1.099356 6 Li dyz 25 1.089912 1 Li dxy - 28 -1.089973 1 Li dyz 113 -1.092632 6 Li dxy - 142 1.095111 7 Li dxy 87 -1.061603 5 Li dyz + 66 1.273621 5 Li px 126 -1.227010 7 Li pz + 124 -1.218250 7 Li px 68 1.199073 5 Li pz + 116 1.099492 6 Li dyz 25 1.090044 1 Li dxy + 28 -1.090079 1 Li dyz 113 -1.092764 6 Li dxy + 142 1.095158 7 Li dxy 87 -1.061620 5 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.987583D-01 + Vector 87 Occ=0.000000D+00 E= 3.987850D-01 MO Center= 1.0D-02, -2.5D-01, 7.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.148032 6 Li s 14 11.055924 1 Li s - 98 -3.173685 6 Li s 10 3.082396 1 Li s - 42 -3.011808 3 H s 149 2.978312 8 H s - 150 -1.843979 8 H s 43 1.677646 3 H s - 112 1.370762 6 Li dxx 117 1.369044 6 Li dzz + 102 -11.151901 6 Li s 14 11.059827 1 Li s + 98 -3.175447 6 Li s 10 3.084187 1 Li s + 42 -3.013557 3 H s 149 2.980033 8 H s + 150 -1.845212 8 H s 43 1.678786 3 H s + 112 1.370209 6 Li dxx 117 1.368485 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.178635D-01 + Vector 88 Occ=0.000000D+00 E= 4.178708D-01 MO Center= 1.5D-02, 1.2D-01, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.579817 1 Li s 102 -10.320587 6 Li s - 10 8.317262 1 Li s 98 -8.291730 6 Li s - 42 4.255183 3 H s 149 -4.250268 8 H s - 6 2.141559 1 Li s 11 2.091461 1 Li px - 99 2.079678 6 Li px 150 2.019774 8 H s + 14 10.590643 1 Li s 102 -10.330710 6 Li s + 10 8.318796 1 Li s 98 -8.293282 6 Li s + 42 4.252914 3 H s 149 -4.247894 8 H s + 6 2.139636 1 Li s 11 2.092851 1 Li px + 99 2.081028 6 Li px 150 2.018859 8 H s - Vector 89 Occ=0.000000D+00 E= 4.184018D-01 + Vector 89 Occ=0.000000D+00 E= 4.184069D-01 MO Center= 2.1D-03, 1.5D-01, -3.3D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.878870 2 H s 52 -3.880225 4 H s - 67 -3.245890 5 Li py 125 3.228476 7 Li py - 14 -2.715853 1 Li s 102 2.685258 6 Li s - 86 2.370215 5 Li dyy 144 -2.357725 7 Li dyy - 131 2.274072 7 Li s 73 -2.245701 5 Li s + 32 3.876095 2 H s 52 -3.877234 4 H s + 67 -3.244995 5 Li py 125 3.227721 7 Li py + 14 -2.731187 1 Li s 102 2.700065 6 Li s + 86 2.369400 5 Li dyy 144 -2.356995 7 Li dyy + 131 2.275870 7 Li s 73 -2.246998 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.246334D-01 + Vector 90 Occ=0.000000D+00 E= 4.246387D-01 MO Center= -4.0D-02, -4.1D-01, -3.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.558942 6 Li s 33 4.174022 2 H s - 53 4.162426 4 H s 73 -4.162881 5 Li s - 131 -4.140592 7 Li s 14 4.030527 1 Li s - 32 -3.291482 2 H s 52 -3.289820 4 H s - 10 -2.188040 1 Li s 69 -1.985745 5 Li s + 102 4.567704 6 Li s 33 4.174811 2 H s + 53 4.163192 4 H s 73 -4.171325 5 Li s + 131 -4.148982 7 Li s 14 4.038899 1 Li s + 32 -3.291851 2 H s 52 -3.290207 4 H s + 10 -2.187738 1 Li s 69 -1.987142 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.322562D-01 + Vector 91 Occ=0.000000D+00 E= 4.322683D-01 MO Center= 2.1D-02, 4.9D-01, 3.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.782485 7 Li s 69 5.709569 5 Li s - 98 -3.558955 6 Li s 10 -3.403694 1 Li s - 150 -2.450769 8 H s 43 -2.362948 3 H s - 144 -2.128060 7 Li dyy 86 -2.104369 5 Li dyy - 125 1.982968 7 Li py 67 1.949126 5 Li py + 127 5.786105 7 Li s 69 5.713151 5 Li s + 98 -3.561806 6 Li s 10 -3.407237 1 Li s + 150 -2.452231 8 H s 43 -2.364133 3 H s + 144 -2.128152 7 Li dyy 86 -2.104477 5 Li dyy + 125 1.983276 7 Li py 67 1.949457 5 Li py - Vector 92 Occ=0.000000D+00 E= 4.434736D-01 + Vector 92 Occ=0.000000D+00 E= 4.434809D-01 MO Center= 3.4D-02, -8.1D-02, -7.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.988717 1 Li px 97 2.937569 6 Li pz - 9 -2.903339 1 Li pz 95 -2.758844 6 Li px - 116 1.906859 6 Li dyz 25 1.853854 1 Li dxy - 113 -1.722186 6 Li dxy 28 -1.707193 1 Li dyz - 24 1.606781 1 Li dxx 117 -1.494217 6 Li dzz + 7 2.988737 1 Li px 97 2.937679 6 Li pz + 9 -2.903155 1 Li pz 95 -2.758753 6 Li px + 116 1.906819 6 Li dyz 25 1.853773 1 Li dxy + 113 -1.721936 6 Li dxy 28 -1.706882 1 Li dyz + 24 1.606809 1 Li dxx 117 -1.494307 6 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.468315D-01 + Vector 93 Occ=0.000000D+00 E= 4.468332D-01 MO Center= -8.8D-02, -1.6D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.679889 3 H s 150 -3.441840 8 H s - 98 2.984590 6 Li s 96 -2.530540 6 Li py - 10 -2.500411 1 Li s 8 2.322601 1 Li py - 115 -1.776578 6 Li dyy 42 -1.728351 3 H s - 27 1.640776 1 Li dyy 124 1.343017 7 Li px + 43 3.679960 3 H s 150 -3.441452 8 H s + 98 2.986121 6 Li s 96 -2.530367 6 Li py + 10 -2.501255 1 Li s 8 2.322180 1 Li py + 115 -1.776609 6 Li dyy 42 -1.728400 3 H s + 27 1.640697 1 Li dyy 124 1.343136 7 Li px - Vector 94 Occ=0.000000D+00 E= 4.544072D-01 + Vector 94 Occ=0.000000D+00 E= 4.544154D-01 MO Center= 1.1D-02, -5.3D-01, 9.7D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.835794 5 Li s 131 -6.845257 7 Li s - 69 -3.023147 5 Li s 127 2.981957 7 Li s - 33 -2.864805 2 H s 53 2.868150 4 H s - 67 -2.028845 5 Li py 125 2.003789 7 Li py - 95 -1.983897 6 Li px 97 1.985557 6 Li pz + 73 6.850869 5 Li s 131 -6.860313 7 Li s + 69 -3.023505 5 Li s 127 2.982247 7 Li s + 33 -2.865983 2 H s 53 2.869328 4 H s + 67 -2.028796 5 Li py 125 2.003732 7 Li py + 95 -1.983225 6 Li px 97 1.984920 6 Li pz - Vector 95 Occ=0.000000D+00 E= 4.752049D-01 + Vector 95 Occ=0.000000D+00 E= 4.752085D-01 MO Center= 4.6D-03, -2.0D-02, 5.6D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.619046 3 H s 149 5.401639 8 H s - 32 3.307833 2 H s 52 3.286567 4 H s - 33 -3.159163 2 H s 53 -3.155669 4 H s - 102 -2.516480 6 Li s 131 2.343437 7 Li s - 73 2.313650 5 Li s 14 -2.276893 1 Li s + 42 5.619004 3 H s 149 5.401645 8 H s + 32 3.308172 2 H s 52 3.286913 4 H s + 33 -3.159862 2 H s 53 -3.156375 4 H s + 102 -2.519239 6 Li s 131 2.345824 7 Li s + 73 2.316009 5 Li s 14 -2.278991 1 Li s - Vector 96 Occ=0.000000D+00 E= 4.853579D-01 + Vector 96 Occ=0.000000D+00 E= 4.853610D-01 MO Center= 1.6D-02, 2.3D-01, 1.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.760768 6 Li s 14 7.712462 1 Li s - 42 -4.229573 3 H s 149 4.047976 8 H s - 150 -3.278335 8 H s 43 3.247124 3 H s - 94 -3.252665 6 Li s 6 3.179261 1 Li s - 8 -2.434718 1 Li py 114 -2.367464 6 Li dxz + 102 -7.765475 6 Li s 14 7.717380 1 Li s + 42 -4.229645 3 H s 149 4.047919 8 H s + 150 -3.278134 8 H s 43 3.247060 3 H s + 94 -3.252813 6 Li s 6 3.179362 1 Li s + 8 -2.434768 1 Li py 114 -2.367695 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.393314D-01 - MO Center= 3.6D-03, -6.7D-02, 5.0D-03, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.393593D-01 + MO Center= 3.6D-03, -6.6D-02, 5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.869423 6 Li s 73 7.200523 5 Li s - 131 7.208756 7 Li s 14 -6.472744 1 Li s - 123 -5.311177 7 Li s 65 -5.246196 5 Li s - 126 4.754799 7 Li pz 68 -4.704243 5 Li pz - 66 4.657968 5 Li px 124 -4.645881 7 Li px + 102 -7.881523 6 Li s 73 7.212510 5 Li s + 131 7.220888 7 Li s 14 -6.484691 1 Li s + 123 -5.312654 7 Li s 65 -5.247672 5 Li s + 126 4.755894 7 Li pz 68 -4.705322 5 Li pz + 66 4.659044 5 Li px 124 -4.646946 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.716582D-01 + MO Center= -4.0D-02, -7.8D-01, -4.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.283844 1 Li s 102 -29.731931 6 Li s + 6 -7.694648 1 Li s 94 7.496791 6 Li s + 7 -7.181344 1 Li px 9 -7.073688 1 Li pz + 95 -6.862825 6 Li px 97 -6.730507 6 Li pz + 98 -4.392486 6 Li s 10 4.308349 1 Li s + + Vector 99 Occ=0.000000D+00 E= 5.860508D-01 + MO Center= 7.1D-03, 5.2D-01, 8.4D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.454817 7 Li s 73 15.334706 5 Li s + 126 -4.896784 7 Li pz 66 4.783263 5 Li px + 68 -4.713653 5 Li pz 124 4.645262 7 Li px + 67 4.303129 5 Li py 125 -4.287848 7 Li py + 85 3.204134 5 Li dxz 143 -3.217128 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.453230D-01 + MO Center= 2.0D-02, 4.0D-01, 2.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.703642 6 Li s 73 -4.933542 5 Li s + 131 -4.916127 7 Li s 14 4.493992 1 Li s + 32 3.912012 2 H s 52 3.887625 4 H s + 123 3.833165 7 Li s 65 3.808548 5 Li s + 42 -2.376237 3 H s 95 2.170473 6 Li px + + Vector 101 Occ=0.000000D+00 E= 8.312083D-01 + MO Center= 3.7D-01, 1.8D-01, -2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.561729 6 Li s 14 5.329270 1 Li s + 149 -1.734337 8 H s 42 1.562180 3 H s + 10 -1.554147 1 Li s 96 1.481390 6 Li py + 8 -1.397029 1 Li py 98 1.398806 6 Li s + 115 1.189960 6 Li dyy 9 -1.122010 1 Li pz + + Vector 102 Occ=0.000000D+00 E= 8.316802D-01 + MO Center= -2.9D-01, 2.6D-01, 3.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.032556 6 Li s 14 4.780696 1 Li s + 149 -1.578912 8 H s 10 -1.474848 1 Li s + 42 1.429991 3 H s 96 1.341282 6 Li py + 8 -1.271430 1 Li py 98 1.207708 6 Li s + 7 -1.119158 1 Li px 115 1.096063 6 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.374086D-01 + MO Center= -5.0D-02, 5.0D-01, -3.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.484633 2 H s 52 -3.455021 4 H s + 67 -1.897709 5 Li py 125 1.894533 7 Li py + 33 -1.520371 2 H s 53 1.516039 4 H s + 86 1.273587 5 Li dyy 144 -1.245647 7 Li dyy + 145 -1.137797 7 Li dyz 84 1.109762 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.431412D-01 + MO Center= 1.7D-02, 4.9D-01, 3.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 4.985856 7 Li s 69 4.957087 5 Li s + 98 -3.067528 6 Li s 6 -2.861847 1 Li s + 94 -2.770314 6 Li s 10 -2.733614 1 Li s + 43 -2.704000 3 H s 150 -2.403639 8 H s + 52 1.363590 4 H s 65 -1.296300 5 Li s + + Vector 105 Occ=0.000000D+00 E= 8.537310D-01 + MO Center= 1.3D-02, -6.6D-01, 6.3D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.634690 2 H s 52 -4.600763 4 H s + 69 1.201005 5 Li s 127 -1.081303 7 Li s + 97 -1.033435 6 Li pz 95 1.017210 6 Li px + 33 -0.966746 2 H s 9 -0.957229 1 Li pz + 53 0.960174 4 H s 7 0.927820 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.797389D-01 + MO Center= -1.3D-02, -1.6D-01, -1.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.907768 1 Li px 9 -0.894756 1 Li pz + 24 0.895286 1 Li dxx 29 -0.896495 1 Li dzz + 117 -0.861909 6 Li dzz 97 0.856137 6 Li pz + 112 0.839917 6 Li dxx 95 -0.818900 6 Li px + 57 0.482875 4 H px 39 -0.479325 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.233264D-01 + MO Center= -2.4D-03, 3.8D-01, 8.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.991683 1 Li s 149 4.009753 8 H s + 42 3.958208 3 H s 94 3.757417 6 Li s + 102 3.723857 6 Li s 73 -3.371409 5 Li s + 14 3.350827 1 Li s 131 -3.352310 7 Li s + 65 -1.586761 5 Li s 123 -1.558502 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.621044D-01 + MO Center= 2.1D-03, 2.6D-01, 1.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.614813 1 Li s 102 -10.534502 6 Li s + 42 2.728513 3 H s 149 -2.385015 8 H s + 6 -1.951849 1 Li s 94 1.901401 6 Li s + 98 -1.803730 6 Li s 10 1.717017 1 Li s + 7 -1.424943 1 Li px 9 -1.414470 1 Li pz + + Vector 109 Occ=0.000000D+00 E= 9.894045D-01 + MO Center= -9.1D-03, -6.8D-01, -4.1D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.189496 6 Li s 6 3.022921 1 Li s + 127 -2.307277 7 Li s 69 -2.276785 5 Li s + 53 1.743046 4 H s 33 1.712099 2 H s + 27 -1.468362 1 Li dyy 115 -1.382753 6 Li dyy + 14 1.030387 1 Li s 65 0.913004 5 Li s + + Vector 110 Occ=0.000000D+00 E= 9.945816D-01 + MO Center= 6.7D-03, 3.2D-01, -2.6D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.662034 7 Li s 65 3.599507 5 Li s + 52 -2.561271 4 H s 32 2.533518 2 H s + 33 -1.258145 2 H s 85 -1.242730 5 Li dxz + 143 1.248478 7 Li dxz 53 1.232863 4 H s + 69 1.237705 5 Li s 127 -1.180892 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.059046D+00 + MO Center= -6.2D-03, -2.3D-01, -9.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.474966 5 Li s 123 2.440428 7 Li s + 14 -0.935932 1 Li s 69 0.845257 5 Li s + 108 -0.845527 6 Li dxz 20 -0.831271 1 Li dxz + 127 0.826441 7 Li s 83 -0.810532 5 Li dxx + 88 -0.800775 5 Li dzz 141 -0.799894 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.104864D+00 + MO Center= -1.7D-02, -6.7D-03, -2.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.887523 5 Li s 123 4.866320 7 Li s + 32 -4.286438 2 H s 52 -4.266324 4 H s + 127 -2.453147 7 Li s 69 -2.430809 5 Li s + 42 -2.399926 3 H s 149 -2.319717 8 H s + 43 1.679802 3 H s 150 1.647431 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.107170D+00 + MO Center= -1.3D-02, -2.2D-01, 2.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.688134 1 Li dyz 110 0.665669 6 Li dyz + 19 0.661073 1 Li dxy 107 -0.660408 6 Li dxy + 136 -0.645603 7 Li dxy 78 0.617976 5 Li dxy + 81 0.609700 5 Li dyz 139 -0.593559 7 Li dyz + 25 -0.429603 1 Li dxy 113 0.430584 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.150521D+00 + MO Center= 2.2D-02, 4.4D-01, 5.9D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.699631 1 Li s 94 -2.378069 6 Li s + 41 1.406772 3 H s 148 -1.353636 8 H s + 10 0.850956 1 Li s 78 0.737284 5 Li dxy + 139 0.715778 7 Li dyz 47 0.706357 3 H px + 154 0.707265 8 H px 49 0.698542 3 H pz + + Vector 115 Occ=0.000000D+00 E= 1.180876D+00 + MO Center= 3.7D-01, 1.7D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.051893 1 Li s 98 -3.780067 6 Li s + 73 -3.647010 5 Li s 94 -3.595122 6 Li s + 149 2.660161 8 H s 65 2.354071 5 Li s + 6 -2.210234 1 Li s 131 -2.089321 7 Li s + 69 1.888580 5 Li s 102 1.787638 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.182385D+00 + MO Center= -4.7D-02, 3.0D-01, 7.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.972504 7 Li s 65 5.739151 5 Li s + 131 3.410136 7 Li s 127 -2.705140 7 Li s + 73 -2.688848 5 Li s 69 2.412417 5 Li s + 141 1.671614 7 Li dxx 83 -1.538225 5 Li dxx + 144 1.524043 7 Li dyy 86 -1.504988 5 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.183882D+00 + MO Center= -3.2D-01, 2.3D-01, -2.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.168579 6 Li s 10 3.903943 1 Li s + 6 3.456851 1 Li s 131 3.190947 7 Li s + 42 -2.746355 3 H s 73 2.386760 5 Li s + 94 2.005673 6 Li s 123 -1.599717 7 Li s + 127 -1.553448 7 Li s 14 -1.511408 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.203180D+00 + MO Center= -6.8D-03, 1.7D-01, -2.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.131870 7 Li s 73 2.106165 5 Li s + 65 2.014429 5 Li s 123 -1.991202 7 Li s + 52 -1.537916 4 H s 32 1.527247 2 H s + 146 1.317282 7 Li dzz 83 -1.309979 5 Li dxx + 88 -1.297478 5 Li dzz 141 1.273053 7 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.230978D+00 + MO Center= 3.1D-02, -4.7D-01, 2.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.577364 6 Li s 6 6.301095 1 Li s + 98 -4.261369 6 Li s 10 3.834785 1 Li s + 96 -1.470831 6 Li py 112 1.417435 6 Li dxx + 117 1.422365 6 Li dzz 29 -1.401019 1 Li dzz + 24 -1.390322 1 Li dxx 27 -1.392378 1 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.233288D+00 + MO Center= -1.0D-02, 6.9D-01, -4.5D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.390921 7 Li s 69 5.356050 5 Li s + 123 4.260817 7 Li s 65 4.222091 5 Li s + 14 3.642155 1 Li s 43 -3.604378 3 H s + 73 -3.465707 5 Li s 131 -3.473258 7 Li s + 102 3.323693 6 Li s 150 -3.330603 8 H s + + Vector 121 Occ=0.000000D+00 E= 1.268144D+00 + MO Center= 7.1D-03, -2.2D-01, 5.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.335466 1 Li pz 97 1.330042 6 Li pz + 95 -1.318184 6 Li px 7 1.295365 1 Li px + 116 1.167199 6 Li dyz 113 -1.155351 6 Li dxy + 28 -1.119975 1 Li dyz 25 1.094425 1 Li dxy + 124 -0.920917 7 Li px 66 0.911958 5 Li px + + Vector 122 Occ=0.000000D+00 E= 1.345229D+00 + MO Center= 3.7D-02, -6.4D-01, -6.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.689671 1 Li dxx 23 -0.692388 1 Li dzz + 106 0.689162 6 Li dxx 111 -0.683515 6 Li dzz + 57 0.566290 4 H px 59 0.562790 4 H pz + 37 -0.494273 2 H px 39 -0.495784 2 H pz + 156 -0.346255 8 H pz 47 -0.325495 3 H px + + Vector 123 Occ=0.000000D+00 E= 1.346524D+00 + MO Center= -5.0D-02, -4.1D-01, 5.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.934831 1 Li s 94 -2.903997 6 Li s + 148 1.130915 8 H s 41 -1.109214 3 H s + 10 1.061921 1 Li s 98 -0.983933 6 Li s + 109 0.730068 6 Li dyy 21 -0.725026 1 Li dyy + 154 -0.665620 8 H px 49 -0.655900 3 H pz + + Vector 124 Occ=0.000000D+00 E= 1.350433D+00 + MO Center= -1.8D-02, -5.9D-01, -2.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.581650 2 H s 53 2.578739 4 H s + 32 -2.207240 2 H s 52 -2.201294 4 H s + 6 1.960909 1 Li s 94 1.835473 6 Li s + 42 -1.359790 3 H s 149 -1.329395 8 H s + 96 0.938980 6 Li py 7 0.933164 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.360963D+00 + MO Center= -1.2D-02, -7.6D-01, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.576268 1 Li s 94 -6.598324 6 Li s + 115 2.351508 6 Li dyy 27 -2.328745 1 Li dyy + 98 -1.963591 6 Li s 10 1.892634 1 Li s + 114 -1.632818 6 Li dxz 26 1.583574 1 Li dxz + 29 -1.539954 1 Li dzz 117 1.516907 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.374844D+00 + MO Center= -4.8D-03, -1.3D-01, -8.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.050548 5 Li s 123 -3.046261 7 Li s + 33 -0.822528 2 H s 53 0.812617 4 H s + 69 -0.732351 5 Li s 127 0.732583 7 Li s + 58 -0.715918 4 H py 38 0.710512 2 H py + 137 0.708909 7 Li dxz 79 -0.705169 5 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.387768D+00 + MO Center= -4.6D-03, 1.3D-01, 7.2D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.740647 7 Li s 65 2.710438 5 Li s + 6 -1.660279 1 Li s 94 -1.502936 6 Li s + 102 0.888306 6 Li s 131 -0.873532 7 Li s + 73 -0.844784 5 Li s 144 -0.825914 7 Li dyy + 14 0.819205 1 Li s 86 -0.817593 5 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.439960D+00 + MO Center= 5.8D-02, 7.3D-01, 8.7D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.757601 8 H pz 47 0.748919 3 H px + 82 0.676768 5 Li dzz 135 -0.658047 7 Li dxx + 77 -0.584922 5 Li dxx 140 0.550270 7 Li dzz + 49 -0.525705 3 H pz 154 -0.511880 8 H px + 102 0.493897 6 Li s 14 -0.489005 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444445D+00 + MO Center= -3.6D-03, 8.6D-01, 6.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.438318 6 Li s 14 8.353105 1 Li s + 43 3.014818 3 H s 41 -2.965234 3 H s + 148 2.942584 8 H s 150 -2.940918 8 H s + 42 -2.784523 3 H s 149 2.785286 8 H s + 154 -2.078600 8 H px 49 -2.024415 3 H pz + + Vector 130 Occ=0.000000D+00 E= 1.469132D+00 + MO Center= -2.3D-02, -7.2D-01, -3.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.441471 5 Li s 131 -5.440946 7 Li s + 65 3.881434 5 Li s 123 -3.862329 7 Li s + 86 -2.012631 5 Li dyy 144 1.997349 7 Li dyy + 83 -1.782126 5 Li dxx 88 -1.774692 5 Li dzz + 146 1.783129 7 Li dzz 33 -1.746062 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.495493D+00 + MO Center= -6.5D-03, -2.3D-01, -1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.967838 1 Li s 94 6.983239 6 Li s + 65 5.524294 5 Li s 123 5.492170 7 Li s + 14 -2.700012 1 Li s 73 2.606615 5 Li s + 102 -2.601755 6 Li s 131 2.605207 7 Li s + 88 -2.484841 5 Li dzz 83 -2.468188 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.553154D+00 + MO Center= 3.0D-03, 8.5D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.363482 7 Li s 65 4.272018 5 Li s + 73 3.896339 5 Li s 131 -3.874568 7 Li s + 144 2.263344 7 Li dyy 86 -2.231590 5 Li dyy + 146 2.071352 7 Li dzz 141 2.044641 7 Li dxx + 83 -2.025007 5 Li dxx 88 -2.017584 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.568837D+00 + MO Center= -4.5D-03, -5.7D-02, -1.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.653945 1 Li s 94 11.472984 6 Li s + 65 10.112596 5 Li s 123 10.051763 7 Li s + 24 -4.317969 1 Li dxx 29 -4.308020 1 Li dzz + 112 -4.228764 6 Li dxx 117 -4.209663 6 Li dzz + 86 -4.047645 5 Li dyy 144 -4.019407 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.618327D+00 + MO Center= 1.1D-02, 5.4D-01, 2.9D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.430019 5 Li s 123 -14.368075 7 Li s + 86 -5.910170 5 Li dyy 144 5.876106 7 Li dyy + 83 -5.721723 5 Li dxx 88 -5.708142 5 Li dzz + 146 5.706269 7 Li dzz 141 5.668766 7 Li dxx + 73 2.915678 5 Li s 131 -2.918701 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.671247D+00 + MO Center= -9.8D-03, -1.9D-01, 6.3D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 11.925614 6 Li s 6 11.858929 1 Li s + 123 -8.697138 7 Li s 65 -8.575779 5 Li s + 115 -5.382668 6 Li dyy 27 -5.296655 1 Li dyy + 24 -5.186990 1 Li dxx 29 -5.195096 1 Li dzz + 112 -5.190259 6 Li dxx 117 -5.184290 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.695540D+00 + MO Center= -1.8D-02, -1.1D+00, -2.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.621880 1 Li s 102 -18.609253 6 Li s + 94 -12.537092 6 Li s 6 12.443612 1 Li s + 24 -6.478886 1 Li dxx 29 -6.457911 1 Li dzz + 112 6.480890 6 Li dxx 117 6.454822 6 Li dzz + 115 5.815309 6 Li dyy 27 -5.765553 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.512818D+00 + MO Center= 4.4D-02, 1.3D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.212618 8 H s 41 4.151515 3 H s + 149 2.467557 8 H s 42 -2.412227 3 H s + 6 -1.911505 1 Li s 94 1.876030 6 Li s + 147 1.189619 8 H s 40 -1.144368 3 H s + 150 -1.123657 8 H s 154 1.087903 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.570218D+00 + MO Center= 2.1D-02, -2.6D-01, -3.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.330682 4 H s 32 2.218372 2 H s + 51 -1.891956 4 H s 31 -1.810677 2 H s + 131 1.509303 7 Li s 14 -1.465462 1 Li s + 102 -1.458359 6 Li s 73 1.414068 5 Li s + 42 -1.254258 3 H s 149 -1.167781 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.613084D+00 + MO Center= -4.1D-02, -7.5D-01, 9.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.887915 2 H s 52 -2.802127 4 H s + 31 -2.229850 2 H s 51 2.162149 4 H s + 73 1.804219 5 Li s 131 -1.771168 7 Li s + 30 1.216758 2 H s 50 -1.178677 4 H s + 33 -1.017552 2 H s 53 0.980597 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.774397D+00 + MO Center= 1.1D-02, 7.8D-01, 1.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.974407 3 H s 41 1.848982 3 H s + 149 -1.842874 8 H s 148 1.715086 8 H s + 69 -1.552537 5 Li s 127 -1.560242 7 Li s + 102 1.290501 6 Li s 31 1.175376 2 H s + 51 1.171067 4 H s 40 -1.124077 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.129632D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.489940 1 Li s 131 -1.373079 7 Li s + 73 -1.356597 5 Li s 102 1.241147 6 Li s + 69 1.195507 5 Li s 127 1.201234 7 Li s + 98 -0.988844 6 Li s 10 -0.952888 1 Li s + 43 -0.872141 3 H s 94 -0.855808 6 Li s + + Vector 142 Occ=0.000000D+00 E= 3.804779D+00 + MO Center= 3.2D-02, 1.1D+00, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.371386 6 Li s 14 3.349199 1 Li s + 42 1.187741 3 H s 149 -1.179041 8 H s + 94 1.044912 6 Li s 6 -0.912356 1 Li s + 45 0.874587 3 H py 152 -0.878298 8 H py + 48 -0.832061 3 H py 155 0.810846 8 H py + + Vector 143 Occ=0.000000D+00 E= 3.837371D+00 + MO Center= 4.1D-02, 1.3D+00, 4.9D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.678532 8 H pz 49 0.672473 3 H pz + 154 0.672489 8 H px 153 0.665067 8 H pz + 47 -0.658626 3 H px 151 -0.655048 8 H px + 46 -0.650285 3 H pz 44 0.641357 3 H px + 68 -0.226504 5 Li pz 124 0.223134 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.873221D+00 + MO Center= 1.3D-01, -6.8D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.895294 6 Li s 6 1.856478 1 Li s + 102 1.850543 6 Li s 14 -1.807727 1 Li s + 98 1.023394 6 Li s 10 -0.987135 1 Li s + 54 -0.685129 4 H px 56 -0.678846 4 H pz + 57 0.621170 4 H px 59 0.615260 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.874208D+00 + MO Center= -1.6D-01, -7.9D-01, 1.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.709615 2 H px 36 0.689795 2 H pz + 37 -0.642956 2 H px 9 -0.637199 1 Li pz + 95 -0.635757 6 Li px 39 -0.624034 2 H pz + 97 0.614968 6 Li pz 54 -0.601477 4 H px + 7 0.596870 1 Li px 56 -0.597259 4 H pz + + Vector 146 Occ=0.000000D+00 E= 3.890420D+00 + MO Center= -1.9D-02, -8.4D-01, -1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.632601 5 Li s 123 -1.632827 7 Li s + 35 -0.843228 2 H py 55 0.844820 4 H py + 38 0.824552 2 H py 58 -0.826389 4 H py + 73 -0.489190 5 Li s 131 0.483027 7 Li s + 141 0.461260 7 Li dxx 88 -0.458485 5 Li dzz + + Vector 147 Occ=0.000000D+00 E= 3.919363D+00 + MO Center= -7.5D-03, -6.5D-01, -1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.088938 4 H s 127 1.076954 7 Li s + 69 1.070621 5 Li s 32 1.063414 2 H s + 42 -1.002786 3 H s 149 -0.981140 8 H s + 65 -0.894406 5 Li s 55 -0.874861 4 H py + 35 -0.866650 2 H py 123 -0.870644 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.944245D+00 + MO Center= -2.9D-02, -8.1D-01, -6.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.104110 2 H s 52 -2.098659 4 H s + 123 -1.155306 7 Li s 65 1.147335 5 Li s + 73 0.656783 5 Li s 33 -0.640722 2 H s + 53 0.630643 4 H s 34 -0.609865 2 H px + 56 0.611052 4 H pz 131 -0.605200 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.966682D+00 + MO Center= 2.8D-02, 2.3D-01, -2.8D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.670380 1 Li s 94 1.617028 6 Li s + 102 1.332303 6 Li s 14 1.214001 1 Li s + 131 -1.218524 7 Li s 73 -1.204566 5 Li s + 149 1.102885 8 H s 42 1.077790 3 H s + 10 -0.855747 1 Li s 98 -0.835922 6 Li s + + Vector 150 Occ=0.000000D+00 E= 4.060710D+00 + MO Center= 2.8D-02, 1.4D+00, 3.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.837846 5 Li s 123 -1.825365 7 Li s + 73 -1.065538 5 Li s 131 1.065221 7 Li s + 49 0.717506 3 H pz 47 -0.709725 3 H px + 46 -0.705167 3 H pz 44 0.694926 3 H px + 153 -0.689796 8 H pz 156 0.691454 8 H pz + + Vector 151 Occ=0.000000D+00 E= 4.128728D+00 + MO Center= -3.0D-03, 6.6D-02, 5.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.775904 2 H s 52 2.758983 4 H s + 102 1.890931 6 Li s 42 1.714315 3 H s + 149 1.668824 8 H s 73 -1.652124 5 Li s + 131 -1.632706 7 Li s 14 1.613026 1 Li s + 69 1.308476 5 Li s 127 1.310084 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.382112D+00 + MO Center= 2.2D-02, 4.5D-02, -1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.571990 5 Li s 123 2.518742 7 Li s + 94 -1.521098 6 Li s 6 -1.503268 1 Li s + 60 -0.906053 5 Li s 118 -0.880564 7 Li s + 61 0.852410 5 Li s 119 0.829378 7 Li s + 89 0.752653 6 Li s 1 0.747247 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.409009D+00 + MO Center= -1.8D-02, 8.1D-01, 4.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.872053 7 Li s 65 2.793717 5 Li s + 118 1.180452 7 Li s 60 -1.151738 5 Li s + 119 -1.063311 7 Li s 61 1.036534 5 Li s + 127 0.725840 7 Li s 69 -0.716400 5 Li s + 138 0.662947 7 Li dyy 80 -0.648062 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.437459D+00 + MO Center= -1.3D-01, -9.7D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.286420 1 Li s 94 -2.956792 6 Li s + 14 -2.724939 1 Li s 102 2.724016 6 Li s + 10 -1.452873 1 Li s 98 1.402880 6 Li s + 1 -1.248002 1 Li s 2 1.174750 1 Li s + 89 1.096863 6 Li s 90 -1.047290 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.453098D+00 + MO Center= 1.1D-01, -2.8D-01, 9.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.271182 6 Li s 65 2.144167 5 Li s + 123 2.119506 7 Li s 6 1.806070 1 Li s + 89 -0.992080 6 Li s 90 0.843608 6 Li s + 1 -0.801465 1 Li s 60 -0.726231 5 Li s + 118 -0.711366 7 Li s 106 -0.675292 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.582125D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.805904 6 Li s 14 2.773649 1 Li s + 42 -1.377149 3 H s 149 1.365986 8 H s + 41 -1.145876 3 H s 148 1.150608 8 H s + 43 1.020506 3 H s 150 -1.005606 8 H s + 47 -0.955794 3 H px 154 -0.960460 8 H px alpha - beta orbital overlaps @@ -4596,42 +7129,42 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 18 19 23 - overlap 0.942 0.911 0.879 0.974 0.978 0.994 0.927 0.839 0.951 0.935 + overlap 0.943 0.911 0.879 0.974 0.977 0.994 0.927 0.836 0.953 0.937 alpha 21 22 23 24 25 26 27 28 29 30 beta 26 27 20 21 25 24 22 29 28 31 - overlap 0.661 0.959 0.976 0.951 0.963 0.883 0.772 0.794 0.898 0.951 + overlap 0.655 0.965 0.981 0.927 0.940 0.815 0.762 0.798 0.904 0.957 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 37 35 39 36 38 40 - overlap 0.936 0.764 0.975 0.973 0.872 0.932 0.973 0.974 0.976 0.958 + beta 30 32 33 34 37 35 36 38 39 40 + overlap 0.927 0.781 0.966 0.979 0.921 0.966 0.813 0.806 0.976 0.960 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 44 43 45 47 46 48 50 49 - overlap 0.950 0.964 0.960 0.973 0.871 0.871 0.824 0.681 0.974 0.937 + overlap 0.948 0.965 0.959 0.973 0.877 0.876 0.823 0.663 0.974 0.922 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 53 54 52 55 57 56 58 59 60 - overlap 0.885 0.800 0.862 0.931 0.892 0.921 0.957 0.965 0.966 0.955 + overlap 0.880 0.825 0.887 0.928 0.894 0.919 0.955 0.965 0.966 0.955 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 67 66 69 68 70 - overlap 0.966 0.969 0.892 0.933 0.967 0.982 0.994 0.956 0.910 0.970 + overlap 0.966 0.969 0.891 0.932 0.967 0.982 0.994 0.956 0.911 0.970 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 79 77 78 80 - overlap 0.918 0.987 0.946 0.979 0.969 0.967 0.735 0.991 0.768 0.956 + overlap 0.918 0.987 0.946 0.979 0.969 0.968 0.738 0.991 0.770 0.956 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 84 88 86 87 91 89 - overlap 0.985 0.997 0.981 0.918 0.917 0.821 0.978 0.824 0.741 0.962 + overlap 0.985 0.997 0.981 0.918 0.917 0.821 0.978 0.824 0.740 0.962 alpha 91 92 93 94 95 96 97 98 99 100 @@ -4656,7 +7189,7 @@ task dft frequencies numerical alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.994 0.997 0.998 0.997 0.862 0.862 0.996 0.997 1.000 0.989 + overlap 0.994 0.997 0.998 0.997 0.860 0.860 0.996 0.997 1.000 0.989 alpha 141 142 143 144 145 146 147 148 149 150 @@ -4676,13 +7209,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00301566 y = -0.07871983 z = -0.00350188 + x = -0.00301578 y = -0.07872014 z = -0.00350201 moments of inertia (a.u.) ------------------ - 228.931087259865 -0.951238098843 41.815499450244 - -0.951238098843 245.899597554364 -0.423335835397 - 41.815499450244 -0.423335835397 227.254328647979 + 228.931119218682 -0.951239325219 41.815497576191 + -0.951239325219 245.899563921093 -0.423336665274 + 41.815497576191 -0.423336665274 227.254355495114 Multipole analysis of the density --------------------------------- @@ -4691,20 +7224,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.007638 -0.009302 0.018084 -0.001143 - 1 0 1 0 0.443935 -0.720259 1.113401 0.050792 - 1 0 0 1 0.004398 -0.017633 0.023079 -0.001048 + 1 1 0 0 0.007636 -0.009303 0.018084 -0.001145 + 1 0 1 0 0.443940 -0.720252 1.113403 0.050789 + 1 0 0 1 0.004396 -0.017634 0.023079 -0.001049 - 2 2 0 0 -6.091994 -34.880814 -27.366425 56.155245 - 2 1 1 0 0.094971 -0.207173 -0.349807 0.651951 - 2 1 0 1 -2.529230 7.605499 10.796431 -20.931161 - 2 0 2 0 -6.944615 -34.047511 -28.399745 55.502642 - 2 0 1 1 0.050555 -0.129376 -0.256948 0.436879 - 2 0 0 2 -5.983876 -35.195737 -27.753661 56.965522 + 2 2 0 0 -6.091939 -34.880758 -27.366422 56.155241 + 2 1 1 0 0.094967 -0.207177 -0.349808 0.651953 + 2 1 0 1 -2.529166 7.605561 10.796429 -20.931157 + 2 0 2 0 -6.944470 -34.047380 -28.399753 55.502663 + 2 0 1 1 0.050552 -0.129379 -0.256948 0.436879 + 2 0 0 2 -5.983823 -35.195684 -27.753659 56.965520 Line search: step= 1.00 grad=-6.8D-03 hess= 4.5D-04 energy= -29.640408 mode=restrict - new step= 4.00 predicted energy= -29.653933 + new step= 4.00 predicted energy= -29.653932 -------- Step 1 @@ -4718,14 +7251,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.92658409 -0.97617179 -0.91650888 - 2 h 1.0000 -1.02009373 -0.93099013 0.99597883 - 3 h 1.0000 -0.32823832 1.45137349 -0.31511208 - 4 h 1.0000 0.98530411 -0.91941223 -1.03965996 - 5 li 3.0000 1.26359514 0.86314476 -1.25841296 - 6 li 3.0000 0.88847106 -1.03786312 0.87157105 - 7 li 3.0000 -1.23906552 0.84955034 1.28776213 - 8 h 1.0000 0.40135785 1.41056078 0.40334134 + 1 li 3.0000 -0.92658345 -0.97617409 -0.91650839 + 2 h 1.0000 -1.02009389 -0.93098938 0.99597898 + 3 h 1.0000 -0.32824293 1.45137501 -0.31511659 + 4 h 1.0000 0.98530421 -0.91941128 -1.03965994 + 5 li 3.0000 1.26359414 0.86314480 -1.25841336 + 6 li 3.0000 0.88847035 -1.03786439 0.87157042 + 7 li 3.0000 -1.23906580 0.84955039 1.28776121 + 8 h 1.0000 0.40136386 1.41056105 0.40334714 Atomic Mass ----------- @@ -4734,13 +7267,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.7606734829 + Effective nuclear repulsion energy (a.u.) 22.7606624946 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0045737461 0.2031691173 -0.0041911376 + -0.0045788198 0.2031559707 -0.0041966242 NWChem DFT Module @@ -4774,9 +7307,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4800,7 +7333,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4812,1007 +7345,1621 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 75.1 - Time prior to 1st pass: 75.1 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6528209780 -5.24D+01 7.25D-04 2.14D-03 79.7 - 6.37D-04 1.93D-03 - d= 0,ls=0.0,diis 2 -29.6541946241 -1.37D-03 9.10D-04 3.28D-04 84.1 + d= 0,ls=0.0,diis 1 -29.6528208009 -5.24D+01 7.24D-04 2.14D-03 6.6 + 6.36D-04 1.93D-03 + d= 0,ls=0.0,diis 2 -29.6541945973 -1.37D-03 9.05D-04 3.28D-04 6.8 2.23D-04 2.09D-04 - d= 0,ls=0.0,diis 3 -29.6543434329 -1.49D-04 2.09D-04 7.25D-05 88.4 - 7.66D-05 5.47D-05 - d= 0,ls=0.0,diis 4 -29.6543943928 -5.10D-05 4.80D-05 3.65D-06 92.9 - 2.41D-05 1.77D-06 - d= 0,ls=0.0,diis 5 -29.6543965781 -2.19D-06 1.53D-05 3.87D-07 97.4 - 6.85D-06 3.29D-07 - d= 0,ls=0.0,diis 6 -29.6543969556 -3.77D-07 1.29D-05 3.83D-08 102.0 - 1.78D-06 1.88D-08 - d= 0,ls=0.0,diis 7 -29.6543969925 -3.69D-08 1.97D-06 2.22D-09 106.6 + d= 0,ls=0.0,diis 3 -29.6543433993 -1.49D-04 2.09D-04 7.25D-05 7.0 + 7.65D-05 5.47D-05 + d= 0,ls=0.0,diis 4 -29.6543943595 -5.10D-05 4.71D-05 3.65D-06 7.3 + 2.40D-05 1.77D-06 + d= 0,ls=0.0,diis 5 -29.6543965449 -2.19D-06 1.53D-05 3.87D-07 7.5 + 6.84D-06 3.29D-07 + d= 0,ls=0.0,diis 6 -29.6543969221 -3.77D-07 1.27D-05 3.83D-08 7.7 + 1.79D-06 1.88D-08 + d= 0,ls=0.0,diis 7 -29.6543969592 -3.71D-08 1.92D-06 2.22D-09 8.0 6.76D-07 1.86D-09 - Total DFT energy = -29.654396992475 - One electron energy = -83.897288439805 - Coulomb energy = 37.376097237729 - Exchange-Corr. energy = -5.893879273319 - Nuclear repulsion energy = 22.760673482920 + Total DFT energy = -29.654396959219 + One electron energy = -83.897274748131 + Coulomb energy = 37.376093823910 + Exchange-Corr. energy = -5.893878529555 + Nuclear repulsion energy = 22.760662494558 - Numeric. integr. density = 14.999994455911 + Numeric. integr. density = 14.999994458126 - Total iterative time = 31.5s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.778340D+00 + Vector 1 Occ=1.000000D+00 E=-1.778339D+00 MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.577237 5 Li s 61 0.424739 5 Li s + 118 0.107958 7 Li s 119 0.078972 7 Li s + 65 0.061879 5 Li s 83 -0.045618 5 Li dxx + 86 -0.045706 5 Li dyy 88 -0.045655 5 Li dzz + 66 0.029881 5 Li px 68 -0.029758 5 Li pz - Vector 2 Occ=1.000000D+00 E=-1.778151D+00 + Vector 2 Occ=1.000000D+00 E=-1.778150D+00 MO Center= -1.2D+00, 8.5D-01, 1.2D+00, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.577233 7 Li s 119 0.424913 7 Li s + 60 -0.107984 5 Li s 61 -0.079957 5 Li s + 123 0.065721 7 Li s 144 -0.046271 7 Li dyy + 146 -0.045025 7 Li dzz 141 -0.044591 7 Li dxx + 126 0.027224 7 Li pz 124 -0.026137 7 Li px Vector 3 Occ=1.000000D+00 E=-1.759253D+00 MO Center= -1.9D-01, -1.0D+00, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.453330 1 Li s 89 0.372630 6 Li s - 2 0.332641 1 Li s 90 0.273739 6 Li s + 1 0.453335 1 Li s 89 0.372624 6 Li s + 2 0.332644 1 Li s 90 0.273734 6 Li s + 6 0.068964 1 Li s 94 0.064005 6 Li s + 102 -0.038634 6 Li s 24 -0.038204 1 Li dxx + 29 -0.038241 1 Li dzz 27 -0.036751 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.758103D+00 MO Center= 1.6D-01, -1.0D+00, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.454218 6 Li s 1 -0.373701 1 Li s - 90 0.331638 6 Li s 2 -0.272566 1 Li s - 14 -0.216503 1 Li s 102 0.213532 6 Li s + 89 0.454222 6 Li s 1 -0.373695 1 Li s + 90 0.331641 6 Li s 2 -0.272561 1 Li s + 14 -0.216435 1 Li s 102 0.213472 6 Li s + 98 0.068349 6 Li s 10 -0.063364 1 Li s + 112 -0.043401 6 Li dxx 117 -0.043118 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.616771D-01 + Vector 5 Occ=1.000000D+00 E=-4.616740D-01 MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.232606 3 H s 148 0.232801 8 H s - 40 0.154831 3 H s 147 0.154703 8 H s + 41 0.232605 3 H s 148 0.232800 8 H s + 40 0.154830 3 H s 147 0.154702 8 H s + 149 0.147892 8 H s 42 0.147002 3 H s + 69 0.124897 5 Li s 127 0.125284 7 Li s + 65 0.112974 5 Li s 123 0.113183 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.082412D-01 + Vector 6 Occ=1.000000D+00 E=-3.082410D-01 MO Center= -1.7D-02, -7.3D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.201868 2 H s 52 0.201559 4 H s - 6 0.194837 1 Li s 94 0.194233 6 Li s - 31 0.179097 2 H s 51 0.178631 4 H s + 32 0.201862 2 H s 52 0.201553 4 H s + 6 0.194826 1 Li s 94 0.194223 6 Li s + 31 0.179098 2 H s 51 0.178633 4 H s + 30 0.119549 2 H s 50 0.119235 4 H s + 102 -0.118964 6 Li s 14 -0.117410 1 Li s Vector 7 Occ=1.000000D+00 E=-2.808948D-01 MO Center= -1.3D-02, -8.1D-01, -2.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.222759 2 H s 52 -0.223251 4 H s - 31 0.196042 2 H s 51 -0.196393 4 H s - 65 -0.153800 5 Li s 123 0.153300 7 Li s + 32 0.222767 2 H s 52 -0.223260 4 H s + 31 0.196041 2 H s 51 -0.196393 4 H s + 65 -0.153795 5 Li s 123 0.153295 7 Li s + 30 0.130731 2 H s 50 -0.130964 4 H s + 131 -0.115801 7 Li s 73 0.114728 5 Li s - Vector 8 Occ=1.000000D+00 E=-2.138926D-01 + Vector 8 Occ=1.000000D+00 E=-2.138932D-01 MO Center= 1.6D-02, 9.8D-01, 2.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.383382 8 H s 42 0.379289 3 H s - 150 -0.318003 8 H s 43 0.312698 3 H s - 14 0.177538 1 Li s 94 -0.170614 6 Li s - 96 -0.168139 6 Li py 102 -0.168935 6 Li s - 6 0.163703 1 Li s 8 0.162906 1 Li py + 149 -0.383403 8 H s 42 0.379312 3 H s + 150 -0.317903 8 H s 43 0.312599 3 H s + 14 0.174385 1 Li s 94 -0.170591 6 Li s + 96 -0.168109 6 Li py 102 -0.165747 6 Li s + 6 0.163682 1 Li s 8 0.162880 1 Li py - Vector 9 Occ=0.000000D+00 E=-1.515476D-01 + Vector 9 Occ=0.000000D+00 E=-1.515467D-01 MO Center= 4.7D-02, 1.4D+00, 1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.305218 5 Li s 127 0.301844 7 Li s + 69 0.304829 5 Li s 127 0.301461 7 Li s + 131 0.142184 7 Li s 73 0.140614 5 Li s + 65 0.139414 5 Li s 123 0.136361 7 Li s + 95 0.123146 6 Li px 7 -0.121268 1 Li px + 97 0.121526 6 Li pz 9 -0.118900 1 Li pz - Vector 10 Occ=0.000000D+00 E=-1.422267D-01 + Vector 10 Occ=0.000000D+00 E=-1.422259D-01 MO Center= 1.9D-02, 1.8D+00, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.288699 7 Li s 69 0.286966 5 Li s - 131 -0.282576 7 Li s 73 0.280698 5 Li s - 65 0.258966 5 Li s 123 -0.259393 7 Li s - 71 0.209674 5 Li py 129 -0.208632 7 Li py - 130 -0.172734 7 Li pz 70 0.169139 5 Li px + 131 -0.291660 7 Li s 73 0.289659 5 Li s + 127 -0.288113 7 Li s 69 0.286388 5 Li s + 65 0.259011 5 Li s 123 -0.259438 7 Li s + 71 0.209864 5 Li py 129 -0.208823 7 Li py + 130 -0.172848 7 Li pz 70 0.169250 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.229056D-01 + Vector 11 Occ=0.000000D+00 E=-1.229019D-01 MO Center= -1.2D-01, -2.1D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.804074 1 Li s 102 0.708882 6 Li s - 131 -0.684738 7 Li s 73 -0.677761 5 Li s - 98 0.586089 6 Li s 10 0.556453 1 Li s - 33 -0.543556 2 H s 53 -0.544687 4 H s - 12 -0.237607 1 Li py 100 -0.218586 6 Li py + 14 0.836125 1 Li s 102 0.738976 6 Li s + 131 -0.715960 7 Li s 73 -0.708894 5 Li s + 98 0.582633 6 Li s 10 0.552800 1 Li s + 33 -0.543299 2 H s 53 -0.544424 4 H s + 12 -0.238761 1 Li py 100 -0.219733 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.177965D-01 + Vector 12 Occ=0.000000D+00 E=-1.177928D-01 MO Center= -2.7D-01, -1.6D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.126029 1 Li s 131 -1.426963 7 Li s - 73 -1.418302 5 Li s 98 1.003713 6 Li s - 10 0.903970 1 Li s 102 0.709896 6 Li s - 127 -0.699063 7 Li s 69 -0.695209 5 Li s - 100 0.625028 6 Li py 12 0.495650 1 Li py + 14 2.125291 1 Li s 131 -1.412115 7 Li s + 73 -1.403323 5 Li s 98 1.005466 6 Li s + 10 0.904617 1 Li s 127 -0.700855 7 Li s + 69 -0.696991 5 Li s 102 0.681352 6 Li s + 100 0.625974 6 Li py 12 0.496048 1 Li py - Vector 13 Occ=0.000000D+00 E=-1.166453D-01 + Vector 13 Occ=0.000000D+00 E=-1.166430D-01 MO Center= 3.2D-01, -1.4D+00, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.553151 6 Li s 14 -2.783161 1 Li s - 150 -0.740847 8 H s 43 0.661362 3 H s - 12 0.391612 1 Li py 131 -0.385775 7 Li s - 73 -0.380579 5 Li s 149 -0.373464 8 H s - 10 0.351213 1 Li s 104 0.338500 6 Li py + 102 3.607048 6 Li s 14 -2.840870 1 Li s + 150 -0.739817 8 H s 43 0.660477 3 H s + 12 0.392789 1 Li py 131 -0.383774 7 Li s + 73 -0.378629 5 Li s 149 -0.373668 8 H s + 10 0.354132 1 Li s 104 0.344488 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.145331D-01 + Vector 14 Occ=0.000000D+00 E=-1.145282D-01 MO Center= -8.0D-03, 2.7D-01, 2.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.256507 7 Li px 70 0.251224 5 Li px - 72 0.250946 5 Li pz 130 -0.245041 7 Li pz - 66 0.192789 5 Li px 124 -0.193509 7 Li px - 68 0.191735 5 Li pz 126 -0.192169 7 Li pz - 11 -0.159941 1 Li px 13 0.159670 1 Li pz + 128 -0.256765 7 Li px 70 0.251465 5 Li px + 72 0.251182 5 Li pz 130 -0.245242 7 Li pz + 66 0.192780 5 Li px 124 -0.193496 7 Li px + 68 0.191717 5 Li pz 126 -0.192157 7 Li pz + 11 -0.160310 1 Li px 13 0.160046 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.701379D-02 + Vector 15 Occ=0.000000D+00 E=-9.698908D-02 MO Center= 6.0D-02, 1.9D+00, 3.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.705425 7 Li s 73 -1.687946 5 Li s - 14 1.631209 1 Li s 102 1.568848 6 Li s - 43 0.820874 3 H s 150 0.730719 8 H s - 72 -0.628109 5 Li pz 128 -0.612601 7 Li px - 130 0.595171 7 Li pz 70 0.591839 5 Li px + 131 -1.751995 7 Li s 73 -1.733258 5 Li s + 14 1.674164 1 Li s 102 1.617702 6 Li s + 43 0.825585 3 H s 150 0.735171 8 H s + 72 -0.630134 5 Li pz 128 -0.614573 7 Li px + 130 0.596992 7 Li pz 70 0.593663 5 Li px - Vector 16 Occ=0.000000D+00 E=-9.166333D-02 - MO Center= -3.0D-02, -1.1D+00, -9.4D-03, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.162503D-02 + MO Center= -3.0D-02, -1.1D+00, -9.1D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.938693 5 Li s 131 -1.918537 7 Li s - 127 1.405392 7 Li s 69 -1.392498 5 Li s - 33 0.707900 2 H s 53 -0.702406 4 H s - 72 -0.507261 5 Li pz 128 0.504423 7 Li px - 130 -0.496200 7 Li pz 70 0.483437 5 Li px + 73 2.101371 5 Li s 131 -2.083053 7 Li s + 127 1.411530 7 Li s 69 -1.398864 5 Li s + 33 0.714031 2 H s 53 -0.708478 4 H s + 72 -0.508403 5 Li pz 128 0.505445 7 Li px + 130 -0.497161 7 Li pz 70 0.484443 5 Li px - Vector 17 Occ=0.000000D+00 E=-8.603532D-02 - MO Center= 6.7D-03, 1.8D+00, 1.6D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.597002D-02 + MO Center= 7.0D-03, 1.7D+00, 1.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.066346 6 Li s 14 6.925585 1 Li s - 10 -3.666860 1 Li s 98 3.667837 6 Li s - 104 -0.947664 6 Li py 15 0.872085 1 Li px - 16 0.863380 1 Li py 17 0.864701 1 Li pz - 103 0.849947 6 Li px 105 0.832609 6 Li pz + 102 -7.195227 6 Li s 14 7.052096 1 Li s + 10 -3.674205 1 Li s 98 3.675164 6 Li s + 104 -0.949320 6 Li py 15 0.882780 1 Li px + 17 0.875331 1 Li pz 16 0.864330 1 Li py + 103 0.860557 6 Li px 105 0.843070 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.503062D-02 - MO Center= 2.8D-02, 1.1D+00, 3.4D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.491709D-02 + MO Center= 2.8D-02, 1.0D+00, 3.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.334114 1 Li s 73 -1.335269 5 Li s - 131 -1.323887 7 Li s 98 1.311861 6 Li s - 14 0.586181 1 Li s 33 -0.499445 2 H s - 53 -0.499071 4 H s 102 0.446674 6 Li s - 75 0.341652 5 Li py 133 0.339768 7 Li py + 10 1.328551 1 Li s 73 -1.304663 5 Li s + 98 1.304990 6 Li s 131 -1.295305 7 Li s + 14 0.545104 1 Li s 33 -0.513632 2 H s + 53 -0.513117 4 H s 102 0.425197 6 Li s + 75 0.346928 5 Li py 133 0.345460 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.731695D-02 - MO Center= -1.3D-02, -4.2D-01, -1.7D-02, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-6.720845D-02 + MO Center= -1.3D-02, -4.1D-01, -1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.923199 5 Li pz 128 -0.905820 7 Li px - 130 0.900776 7 Li pz 33 0.895774 2 H s - 53 -0.898046 4 H s 70 -0.888846 5 Li px - 13 -0.744535 1 Li pz 101 -0.735380 6 Li pz - 11 0.729900 1 Li px 69 0.723398 5 Li s + 72 0.937199 5 Li pz 33 0.920221 2 H s + 53 -0.922661 4 H s 128 -0.919617 7 Li px + 130 0.914931 7 Li pz 70 -0.902787 5 Li px + 13 -0.755747 1 Li pz 101 -0.746835 6 Li pz + 11 0.740975 1 Li px 69 0.734691 5 Li s - Vector 20 Occ=0.000000D+00 E=-6.237150D-02 - MO Center= 3.5D-02, 3.5D+00, -1.9D-03, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.214651D-02 + MO Center= 4.1D-02, 3.5D+00, 1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.370757 5 Li s 131 -5.032873 7 Li s - 127 1.443642 7 Li s 69 -1.309225 5 Li s - 129 -1.145435 7 Li py 71 1.105758 5 Li py - 74 -0.984073 5 Li px 76 0.970476 5 Li pz - 134 0.957722 7 Li pz 132 -0.924437 7 Li px + 73 6.015458 5 Li s 131 -5.778932 7 Li s + 127 1.490006 7 Li s 69 -1.385398 5 Li s + 129 -1.166238 7 Li py 71 1.135457 5 Li py + 74 -1.056424 5 Li px 76 1.049381 5 Li pz + 134 1.041554 7 Li pz 132 -1.012581 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.208489D-02 - MO Center= -2.3D-01, -1.5D+00, -2.0D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.175717D-02 + MO Center= -2.4D-01, -1.5D+00, -2.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.591181 7 Li s 14 6.284753 1 Li s - 73 -6.298978 5 Li s 102 5.771639 6 Li s - 69 -2.549444 5 Li s 127 -2.482205 7 Li s - 98 1.591351 6 Li s 53 1.498040 4 H s - 33 1.465627 2 H s 43 1.466126 3 H s + 131 -6.407273 7 Li s 14 6.364863 1 Li s + 73 -6.153432 5 Li s 102 5.349198 6 Li s + 69 -2.663564 5 Li s 127 -2.611806 7 Li s + 98 1.701648 6 Li s 53 1.558009 4 H s + 33 1.532159 2 H s 43 1.535459 3 H s - Vector 22 Occ=0.000000D+00 E=-6.119624D-02 - MO Center= 6.7D-02, 1.2D+00, 4.8D-02, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.089177D-02 + MO Center= 5.6D-02, 1.3D+00, 4.3D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.094355 5 Li px 132 -1.099538 7 Li px - 76 1.073673 5 Li pz 134 -1.047232 7 Li pz - 70 0.460930 5 Li px 128 -0.452875 7 Li px - 72 0.433977 5 Li pz 130 -0.424337 7 Li pz - 68 -0.271811 5 Li pz 124 0.273154 7 Li px + 74 1.136520 5 Li px 132 -1.135107 7 Li px + 76 1.109301 5 Li pz 134 -1.089569 7 Li pz + 70 0.513752 5 Li px 128 -0.503703 7 Li px + 72 0.483108 5 Li pz 130 -0.472904 7 Li pz + 13 -0.324818 1 Li pz 101 0.313297 6 Li pz - Vector 23 Occ=0.000000D+00 E=-6.059402D-02 - MO Center= 6.2D-02, -2.5D+00, 4.1D-02, r^2= 3.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.029746D-02 + MO Center= 8.5D-02, -2.4D+00, 5.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.332689 1 Li s 150 2.704052 8 H s - 98 -2.681096 6 Li s 43 -2.366932 3 H s - 102 1.865408 6 Li s 12 1.436062 1 Li py - 131 -1.348771 7 Li s 100 -1.326466 6 Li py - 73 -1.284248 5 Li s 16 1.233248 1 Li py + 102 3.909853 6 Li s 10 3.406959 1 Li s + 150 2.815292 8 H s 98 -2.686820 6 Li s + 43 -2.451783 3 H s 12 1.491743 1 Li py + 131 -1.393042 7 Li s 100 -1.368154 6 Li py + 14 -1.324562 1 Li s 73 -1.318490 5 Li s - Vector 24 Occ=0.000000D+00 E=-5.952534D-02 - MO Center= 2.6D-02, -1.3D+00, -6.8D-02, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.929507D-02 + MO Center= 5.7D-02, -1.4D+00, -1.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.309872 1 Li pz 103 2.282159 6 Li px - 105 -2.137441 6 Li pz 15 -2.091063 1 Li px - 13 1.514120 1 Li pz 99 1.489791 6 Li px - 74 -1.397991 5 Li px 76 -1.400549 5 Li pz - 101 -1.383936 6 Li pz 11 -1.358725 1 Li px + 17 2.248411 1 Li pz 103 2.227310 6 Li px + 105 -1.964929 6 Li pz 15 -1.924150 1 Li px + 13 1.572396 1 Li pz 99 1.551757 6 Li px + 76 -1.346437 5 Li pz 74 -1.337549 5 Li px + 101 -1.343197 6 Li pz 11 -1.320479 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.931339D-02 - MO Center= -1.2D-02, -3.9D-02, 1.2D-01, r^2= 4.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.916879D-02 + MO Center= -3.7D-02, -4.7D-02, 1.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.707677 6 Li py 16 2.632227 1 Li py - 105 -1.605904 6 Li pz 15 -1.562035 1 Li px - 132 1.536211 7 Li px 100 -1.463940 6 Li py - 12 1.448155 1 Li py 134 1.366313 7 Li pz - 10 -1.331818 1 Li s 76 1.331729 5 Li pz + 104 -2.650581 6 Li py 16 2.582156 1 Li py + 105 -1.595799 6 Li pz 132 1.549924 7 Li px + 15 -1.540963 1 Li px 100 -1.469249 6 Li py + 12 1.453319 1 Li py 134 1.388732 7 Li pz + 102 -1.352389 6 Li s 10 -1.340415 1 Li s - Vector 26 Occ=0.000000D+00 E=-5.776171D-02 - MO Center= -3.3D-02, 1.0D+00, -1.9D-02, r^2= 3.9D+01 + Vector 26 Occ=0.000000D+00 E=-5.748648D-02 + MO Center= -2.3D-02, 1.1D+00, -6.7D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -13.348785 5 Li s 131 -13.257038 7 Li s - 102 13.179977 6 Li s 14 12.905761 1 Li s - 98 5.307217 6 Li s 10 5.002125 1 Li s - 69 -4.322624 5 Li s 127 -4.314695 7 Li s - 75 2.717234 5 Li py 133 2.697104 7 Li py + 73 -13.268263 5 Li s 131 -13.167817 7 Li s + 14 12.963017 1 Li s 102 12.979623 6 Li s + 98 5.427327 6 Li s 10 5.094268 1 Li s + 69 -4.415389 5 Li s 127 -4.409022 7 Li s + 75 2.674649 5 Li py 133 2.654539 7 Li py - Vector 27 Occ=0.000000D+00 E=-5.468425D-02 - MO Center= 3.8D-02, -2.6D+00, 3.1D-02, r^2= 5.3D+01 + Vector 27 Occ=0.000000D+00 E=-5.390516D-02 + MO Center= 2.0D-02, -2.6D+00, 1.1D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.680557 6 Li s 131 2.614315 7 Li s - 73 2.578493 5 Li s 14 -2.289628 1 Li s - 98 -2.115025 6 Li s 10 -1.955829 1 Li s - 127 1.196928 7 Li s 69 1.179082 5 Li s - 53 1.144439 4 H s 33 1.138559 2 H s + 98 2.029790 6 Li s 10 1.884683 1 Li s + 127 -1.116261 7 Li s 53 -1.095480 4 H s + 69 -1.095217 5 Li s 33 -1.088117 2 H s + 99 -0.534214 6 Li px 101 -0.520913 6 Li pz + 100 0.503247 6 Li py 11 0.498206 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.563817D-02 - MO Center= -1.4D-02, -6.7D-01, 4.5D-03, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.528538D-02 + MO Center= -1.1D-02, -5.7D-01, 5.9D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.956328 5 Li s 131 -31.134766 7 Li s - 69 8.346153 5 Li s 127 -8.241914 7 Li s - 75 -3.526802 5 Li py 74 -3.481953 5 Li px - 134 3.461973 7 Li pz 76 3.420164 5 Li pz - 133 3.395758 7 Li py 132 -3.335227 7 Li px + 73 30.710124 5 Li s 131 -30.004637 7 Li s + 69 8.500576 5 Li s 127 -8.407347 7 Li s + 75 -3.377210 5 Li py 74 -3.345629 5 Li px + 134 3.333331 7 Li pz 76 3.287998 5 Li pz + 133 3.262887 7 Li py 132 -3.212511 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.529894D-02 - MO Center= 8.1D-03, -9.8D-01, -1.1D-02, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.490561D-02 + MO Center= 4.8D-03, -8.3D-01, -1.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.527783 1 Li s 102 33.153890 6 Li s - 131 -33.285416 7 Li s 73 -32.191781 5 Li s - 10 7.269396 1 Li s 98 7.217514 6 Li s - 104 5.983716 6 Li py 16 5.744169 1 Li py - 127 -5.570249 7 Li s 69 -5.286395 5 Li s + 14 32.303652 1 Li s 131 -31.863502 7 Li s + 102 31.661804 6 Li s 73 -30.902745 5 Li s + 10 7.516301 1 Li s 98 7.483142 6 Li s + 104 5.741474 6 Li py 127 -5.676516 7 Li s + 16 5.548989 1 Li py 69 -5.406718 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.115795D-02 - MO Center= -7.7D-01, 1.1D+00, -8.6D-01, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.034506D-02 + MO Center= -3.5D-01, 1.6D+00, -4.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.648536 6 Li s 131 -6.993479 7 Li s - 73 -6.392712 5 Li s 43 2.881858 3 H s - 14 2.689318 1 Li s 150 -2.518392 8 H s - 10 -2.097212 1 Li s 133 1.658692 7 Li py - 75 1.629632 5 Li py 16 1.351557 1 Li py + 102 10.989666 6 Li s 131 -8.306881 7 Li s + 73 -7.882591 5 Li s 14 5.166003 1 Li s + 133 1.944326 7 Li py 75 1.928719 5 Li py + 10 -1.463514 1 Li s 43 1.328480 3 H s + 16 1.118015 1 Li py 150 -0.989620 8 H s - Vector 31 Occ=0.000000D+00 E=-4.105085D-02 - MO Center= 8.5D-01, 3.0D-01, 8.0D-01, r^2= 6.0D+01 + Vector 31 Occ=0.000000D+00 E=-4.015604D-02 + MO Center= 4.2D-01, 9.9D-02, 4.0D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.465408 1 Li s 150 4.178373 8 H s - 43 -3.709662 3 H s 131 -3.334234 7 Li s - 73 -3.272106 5 Li s 102 -2.944858 6 Li s - 98 -2.490022 6 Li s 100 -1.344456 6 Li py - 104 1.161730 6 Li py 75 0.913403 5 Li py + 14 13.904541 1 Li s 102 -11.668582 6 Li s + 150 4.666456 8 H s 43 -4.401902 3 H s + 98 -2.028440 6 Li s 100 -1.252248 6 Li py + 73 -1.200823 5 Li s 132 1.092391 7 Li px + 131 -1.083625 7 Li s 76 1.066538 5 Li pz - Vector 32 Occ=0.000000D+00 E=-3.928812D-02 - MO Center= -8.9D-02, -1.2D+00, 3.9D-02, r^2= 8.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.815295D-02 + MO Center= -6.8D-02, -1.2D+00, 1.8D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.292917 5 Li s 131 -23.110239 7 Li s - 134 4.223967 7 Li pz 76 4.190255 5 Li pz - 74 -4.166356 5 Li px 132 -4.123867 7 Li px - 15 -1.132250 1 Li px 17 1.107442 1 Li pz - 103 -1.098439 6 Li px 105 1.097714 6 Li pz + 73 22.622205 5 Li s 131 -22.491756 7 Li s + 134 4.137481 7 Li pz 76 4.112159 5 Li pz + 74 -4.077771 5 Li px 132 -4.044563 7 Li px + 15 -1.061290 1 Li px 17 1.046485 1 Li pz + 103 -1.035293 6 Li px 105 1.038548 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.535767D-02 - MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 9.3D+01 + Vector 33 Occ=0.000000D+00 E=-3.389780D-02 + MO Center= 3.5D-02, 4.7D-01, 3.9D-02, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.588566 1 Li s 102 -77.716973 6 Li s - 15 8.979218 1 Li px 17 8.891730 1 Li pz - 103 8.803047 6 Li px 105 8.662683 6 Li pz - 104 -6.162621 6 Li py 16 5.534946 1 Li py - 98 4.383240 6 Li s 10 -4.225250 1 Li s + 14 70.287930 1 Li s 102 -70.392253 6 Li s + 15 8.254330 1 Li px 17 8.171767 1 Li pz + 103 8.098733 6 Li px 105 7.972815 6 Li pz + 104 -5.507289 6 Li py 98 5.343523 6 Li s + 10 -5.183163 1 Li s 16 4.929472 1 Li py - Vector 34 Occ=0.000000D+00 E=-3.032244D-02 - MO Center= 8.3D-03, 1.6D+00, 1.7D-02, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.891720D-02 + MO Center= 8.2D-03, 1.9D+00, 1.1D-02, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.183514 6 Li s 14 5.877600 1 Li s - 73 -5.729865 5 Li s 131 -5.705580 7 Li s - 127 3.283173 7 Li s 69 3.263213 5 Li s - 75 1.957386 5 Li py 133 1.933618 7 Li py - 134 1.508431 7 Li pz 74 1.475480 5 Li px + 102 8.133052 6 Li s 14 7.740867 1 Li s + 73 -7.651850 5 Li s 131 -7.573168 7 Li s + 127 3.273825 7 Li s 69 3.251570 5 Li s + 75 2.241492 5 Li py 133 2.208165 7 Li py + 134 1.737085 7 Li pz 74 1.704552 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.586058D-02 - MO Center= 8.5D-02, 4.0D+00, 7.4D-02, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.460614D-02 + MO Center= 9.5D-02, 3.9D+00, 8.4D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.355794 5 Li s 131 -52.197511 7 Li s - 75 -8.306101 5 Li py 133 8.216984 7 Li py - 134 6.585708 7 Li pz 74 -6.496731 5 Li px - 76 6.242171 5 Li pz 132 -6.174557 7 Li px - 15 -4.604037 1 Li px 17 4.611788 1 Li pz + 73 51.931902 5 Li s 131 -51.728480 7 Li s + 75 -7.620937 5 Li py 133 7.521766 7 Li py + 134 7.030211 7 Li pz 74 -6.940289 5 Li px + 76 6.672331 5 Li pz 132 -6.592537 7 Li px + 15 -4.113263 1 Li px 17 4.093578 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.434332D-02 - MO Center= -1.8D-02, -2.0D+00, -4.3D-02, r^2= 7.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.300046D-02 + MO Center= -3.0D-02, -1.9D+00, -3.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.129988 7 Li s 69 5.074141 5 Li s - 133 -3.688167 7 Li py 75 3.615630 5 Li py - 105 -3.125815 6 Li pz 17 -3.092619 1 Li pz - 103 3.072250 6 Li px 15 2.986903 1 Li px - 76 2.908782 5 Li pz 132 -2.859388 7 Li px + 73 9.236844 5 Li s 131 -9.261296 7 Li s + 75 -4.918494 5 Li py 133 4.940599 7 Li py + 127 4.800019 7 Li s 69 -4.752277 5 Li s + 105 3.854263 6 Li pz 17 3.825268 1 Li pz + 103 -3.761591 6 Li px 15 -3.731854 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.360223D-02 - MO Center= -8.7D-02, -8.9D-01, -4.6D-02, r^2= 9.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.186627D-02 + MO Center= 1.7D-02, 6.6D-02, -7.2D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.358726 1 Li s 131 -50.869199 7 Li s - 73 -50.264317 5 Li s 102 49.121892 6 Li s - 104 8.482955 6 Li py 16 8.258586 1 Li py - 75 7.383981 5 Li py 133 7.386453 7 Li py - 134 5.813235 7 Li pz 74 5.548061 5 Li px + 17 6.542782 1 Li pz 103 6.286618 6 Li px + 105 -5.783609 6 Li pz 15 -5.386678 1 Li px + 76 -4.790509 5 Li pz 74 -4.434186 5 Li px + 134 4.257664 7 Li pz 132 4.194254 7 Li px + 14 2.743108 1 Li s 73 -1.779616 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.326520D-02 - MO Center= -9.4D-03, -1.0D-02, -3.0D-02, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.175650D-02 + MO Center= 4.5D-01, -1.2D+00, 4.7D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -6.163396 1 Li pz 103 -6.160714 6 Li px - 105 5.917322 6 Li pz 15 5.874786 1 Li px - 74 4.483981 5 Li px 132 -4.503645 7 Li px - 76 4.429618 5 Li pz 134 -4.245107 7 Li pz - 13 1.407761 1 Li pz 99 1.397047 6 Li px + 102 51.799653 6 Li s 131 -47.935722 7 Li s + 73 -47.324901 5 Li s 14 43.771917 1 Li s + 16 10.466339 1 Li py 75 6.877520 5 Li py + 133 6.896094 7 Li py 134 6.604273 7 Li pz + 74 6.423541 5 Li px 103 -6.278727 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.285521D-02 - MO Center= -1.4D-02, -7.2D-01, 9.2D-04, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.173845D-02 + MO Center= -6.0D-01, -7.9D-01, -5.1D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.522032 6 Li s 14 16.905295 1 Li s - 16 -6.844868 1 Li py 104 6.353078 6 Li py - 105 5.919659 6 Li pz 103 5.751248 6 Li px - 15 5.684736 1 Li px 17 5.372140 1 Li pz - 134 -3.240369 7 Li pz 132 -3.205579 7 Li px + 14 34.622252 1 Li s 131 -19.399823 7 Li s + 73 -19.074103 5 Li s 104 9.267982 6 Li py + 15 7.404996 1 Li px 17 6.462227 1 Li pz + 132 -5.321762 7 Li px 76 -4.640218 5 Li pz + 105 4.019968 6 Li pz 102 3.977094 6 Li s - Vector 40 Occ=0.000000D+00 E=-1.810360D-02 - MO Center= 9.0D-03, -4.3D-01, 9.5D-03, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.730465D-02 + MO Center= 2.1D-02, -5.9D-01, 2.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -124.407601 6 Li s 14 122.820581 1 Li s - 10 21.550165 1 Li s 98 -21.424337 6 Li s - 15 14.751913 1 Li px 17 14.543939 1 Li pz - 103 14.597547 6 Li px 105 14.362290 6 Li pz - 104 -8.668411 6 Li py 16 7.379760 1 Li py + 102 -128.150562 6 Li s 14 125.987437 1 Li s + 10 21.617424 1 Li s 98 -21.518833 6 Li s + 15 15.107660 1 Li px 103 15.002249 6 Li px + 17 14.893867 1 Li pz 105 14.755826 6 Li pz + 104 -9.066399 6 Li py 16 7.664377 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.587836D-02 - MO Center= -4.6D-02, -2.4D+00, -5.4D-02, r^2= 4.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.488897D-02 + MO Center= -5.2D-02, -2.5D+00, -6.0D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.121467 6 Li s 131 -11.970472 7 Li s - 73 -11.847652 5 Li s 14 10.541743 1 Li s - 69 -9.517918 5 Li s 127 -9.552099 7 Li s - 98 7.361465 6 Li s 10 6.591695 1 Li s - 100 3.697720 6 Li py 12 3.571780 1 Li py + 102 11.366169 6 Li s 131 -9.679037 7 Li s + 73 -9.554938 5 Li s 69 -9.452138 5 Li s + 127 -9.485589 7 Li s 14 8.700922 1 Li s + 98 7.355197 6 Li s 10 6.737596 1 Li s + 100 3.663789 6 Li py 12 3.556850 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.035145D-02 - MO Center= -6.2D-03, -1.9D-01, -7.2D-03, r^2= 5.6D+01 + Vector 42 Occ=0.000000D+00 E=-9.725129D-03 + MO Center= -8.8D-03, -2.7D-01, -1.2D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.144643 1 Li px 105 1.145001 6 Li pz - 17 -1.117889 1 Li pz 103 -1.111105 6 Li px - 128 -0.840600 7 Li px 72 0.824084 5 Li pz - 70 0.819844 5 Li px 13 0.806585 1 Li pz - 99 0.791185 6 Li px 130 -0.790258 7 Li pz + 15 1.261043 1 Li px 105 1.256222 6 Li pz + 17 -1.234983 1 Li pz 103 -1.221257 6 Li px + 13 0.823023 1 Li pz 128 -0.824000 7 Li px + 70 0.804848 5 Li px 72 0.806263 5 Li pz + 99 0.806813 6 Li px 101 -0.790844 6 Li pz - Vector 43 Occ=0.000000D+00 E= 1.367469D-03 - MO Center= 3.6D-02, 3.5D-02, 3.9D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 1.658408D-03 + MO Center= 3.6D-02, 3.4D-03, 4.0D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.590359 1 Li s 102 -48.598515 6 Li s - 10 18.664923 1 Li s 98 -18.534775 6 Li s - 150 -5.492196 8 H s 43 5.317647 3 H s - 11 5.206243 1 Li px 13 5.158600 1 Li pz - 99 5.135734 6 Li px 101 5.073385 6 Li pz + 14 47.130822 1 Li s 102 -47.086376 6 Li s + 10 18.505180 1 Li s 98 -18.381145 6 Li s + 150 -5.501760 8 H s 43 5.328004 3 H s + 11 5.160609 1 Li px 13 5.113223 1 Li pz + 99 5.091681 6 Li px 101 5.030108 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.882986D-03 - MO Center= 1.3D-02, 8.2D-01, 2.9D-03, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 7.168682D-03 + MO Center= 4.5D-03, 8.0D-01, 1.0D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.602710 5 Li s 131 -27.466954 7 Li s - 134 4.723908 7 Li pz 74 -4.692094 5 Li px - 76 4.687095 5 Li pz 132 -4.627496 7 Li px - 33 -4.268658 2 H s 53 4.229682 4 H s - 69 -3.935898 5 Li s 127 3.945885 7 Li s + 73 28.409514 5 Li s 131 -27.945105 7 Li s + 74 -4.797400 5 Li px 76 4.789049 5 Li pz + 134 4.799193 7 Li pz 132 -4.700215 7 Li px + 33 -4.359331 2 H s 53 4.289873 4 H s + 127 3.784739 7 Li s 69 -3.760828 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.094241D-03 - MO Center= 2.2D-02, 8.7D-01, -2.6D-02, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 7.436487D-03 + MO Center= 3.0D-02, 8.4D-01, -3.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.998800 1 Li s 73 -26.556779 5 Li s - 131 -26.369248 7 Li s 102 25.198775 6 Li s - 75 3.996294 5 Li py 133 3.926814 7 Li py - 16 3.735270 1 Li py 104 3.715997 6 Li py - 134 2.539972 7 Li pz 74 2.500383 5 Li px + 14 26.735702 1 Li s 131 -26.340105 7 Li s + 73 -26.140169 5 Li s 102 25.043181 6 Li s + 75 3.942692 5 Li py 133 3.887407 7 Li py + 16 3.703657 1 Li py 104 3.690921 6 Li py + 134 2.537158 7 Li pz 53 2.457582 4 H s - Vector 46 Occ=0.000000D+00 E= 1.254503D-02 - MO Center= 5.7D-02, 3.0D-01, -4.3D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.278120D-02 + MO Center= 5.2D-02, 2.8D-01, -3.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.453131 7 Li s 73 30.678391 5 Li s - 127 -7.029747 7 Li s 69 6.290734 5 Li s - 75 -4.373563 5 Li py 133 4.392577 7 Li py - 53 4.242564 4 H s 33 -3.892032 2 H s - 130 3.291876 7 Li pz 128 -3.208071 7 Li px + 131 -30.840279 7 Li s 73 30.134437 5 Li s + 127 -7.077866 7 Li s 69 6.418419 5 Li s + 75 -4.384741 5 Li py 133 4.401149 7 Li py + 53 4.175740 4 H s 33 -3.861488 2 H s + 130 3.304605 7 Li pz 128 -3.221221 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.316527D-02 - MO Center= -6.5D-02, 4.5D-01, 7.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.346440D-02 + MO Center= -5.9D-02, 4.6D-01, 6.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.928676 5 Li s 127 11.505209 7 Li s - 98 -6.052112 6 Li s 10 -5.772667 1 Li s - 33 -5.124972 2 H s 53 -4.893662 4 H s - 102 -4.288020 6 Li s 73 4.100915 5 Li s - 14 -3.797120 1 Li s 71 -3.770617 5 Li py + 69 11.900029 5 Li s 127 11.519829 7 Li s + 98 -6.049286 6 Li s 10 -5.787085 1 Li s + 33 -5.083890 2 H s 53 -4.882611 4 H s + 71 -3.752903 5 Li py 102 -3.727814 6 Li s + 129 -3.702115 7 Li py 73 3.429424 5 Li s - Vector 48 Occ=0.000000D+00 E= 2.731586D-02 - MO Center= 4.1D-02, 1.0D+00, 3.4D-02, r^2= 3.9D+01 + Vector 48 Occ=0.000000D+00 E= 2.763398D-02 + MO Center= 4.1D-02, 9.8D-01, 3.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 15.010296 5 Li s 127 15.013228 7 Li s - 43 -8.517388 3 H s 150 -7.983006 8 H s - 102 -4.516475 6 Li s 33 -4.069647 2 H s - 53 -4.001045 4 H s 14 -3.637567 1 Li s - 10 -3.233871 1 Li s 130 -3.220589 7 Li pz + 69 15.084051 5 Li s 127 15.085096 7 Li s + 43 -8.526342 3 H s 150 -7.987749 8 H s + 102 -4.745269 6 Li s 33 -4.124272 2 H s + 53 -4.055126 4 H s 14 -3.834613 1 Li s + 131 3.386941 7 Li s 10 -3.258715 1 Li s - Vector 49 Occ=0.000000D+00 E= 3.087756D-02 - MO Center= -2.2D-02, -3.8D-01, 8.3D-03, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 3.111232D-02 + MO Center= -2.3D-02, -3.9D-01, 8.6D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.826500 7 Li s 73 29.482524 5 Li s - 127 7.593787 7 Li s 69 -7.280242 5 Li s - 53 -4.372672 4 H s 33 4.331834 2 H s - 134 3.539317 7 Li pz 74 -3.450366 5 Li px - 132 -3.393737 7 Li px 133 3.397569 7 Li py + 131 -30.532060 7 Li s 73 30.183817 5 Li s + 127 7.559838 7 Li s 69 -7.244370 5 Li s + 53 -4.339857 4 H s 33 4.298291 2 H s + 134 3.615323 7 Li pz 74 -3.525917 5 Li px + 133 3.490194 7 Li py 75 -3.467794 5 Li py - Vector 50 Occ=0.000000D+00 E= 3.253448D-02 - MO Center= -3.3D-02, -4.5D-01, -3.5D-02, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 3.282528D-02 + MO Center= -3.3D-02, -4.4D-01, -3.6D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 68.581531 1 Li s 102 -68.165641 6 Li s - 10 -22.352500 1 Li s 98 22.399398 6 Li s - 15 7.636332 1 Li px 17 7.591695 1 Li pz - 103 7.427482 6 Li px 105 7.333792 6 Li pz - 104 -5.369631 6 Li py 16 4.932620 1 Li py + 14 70.124156 1 Li s 102 -69.695738 6 Li s + 10 -22.234960 1 Li s 98 22.273576 6 Li s + 15 7.809779 1 Li px 17 7.765328 1 Li pz + 103 7.595460 6 Li px 105 7.500872 6 Li pz + 104 -5.498016 6 Li py 16 5.051685 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.891004D-02 - MO Center= 2.5D-02, -4.1D-02, 1.4D-02, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.909745D-02 + MO Center= 2.6D-02, -3.0D-02, 1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.522616 6 Li s 73 -30.059783 5 Li s - 14 29.902522 1 Li s 131 -29.903329 7 Li s - 69 17.747710 5 Li s 127 17.773879 7 Li s - 10 -15.554804 1 Li s 98 -15.509842 6 Li s - 43 -8.318445 3 H s 150 -8.054652 8 H s + 102 30.806105 6 Li s 73 -30.345962 5 Li s + 14 30.185607 1 Li s 131 -30.188793 7 Li s + 69 17.674001 5 Li s 127 17.700530 7 Li s + 10 -15.522165 1 Li s 98 -15.479068 6 Li s + 43 -8.298451 3 H s 150 -8.067835 8 H s - Vector 52 Occ=0.000000D+00 E= 3.940081D-02 - MO Center= -3.0D-02, -6.8D-02, -5.4D-02, r^2= 2.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.957164D-02 + MO Center= -3.1D-02, -7.6D-02, -5.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.581967 3 H s 150 -5.869195 8 H s - 102 -2.671045 6 Li s 149 2.023097 8 H s - 42 -1.911460 3 H s 10 1.776280 1 Li s - 73 1.534973 5 Li s 131 1.442427 7 Li s - 70 1.394878 5 Li px 130 1.347496 7 Li pz + 43 6.600755 3 H s 150 -5.842073 8 H s + 102 -3.439520 6 Li s 149 2.021818 8 H s + 42 -1.905512 3 H s 10 1.688541 1 Li s + 73 1.657351 5 Li s 131 1.562801 7 Li s + 70 1.406055 5 Li px 130 1.358978 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.633661D-02 - MO Center= -2.1D-02, -9.3D-02, 6.8D-03, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.656682D-02 + MO Center= -2.2D-02, -9.6D-02, 7.4D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.620479 6 Li px 15 2.534876 1 Li px - 17 -2.491377 1 Li pz 105 2.479868 6 Li pz - 13 2.209994 1 Li pz 101 -2.191868 6 Li pz - 11 -2.118409 1 Li px 99 2.127525 6 Li px - 132 -1.962691 7 Li px 74 1.907346 5 Li px + 103 -2.687996 6 Li px 15 2.601904 1 Li px + 17 -2.532477 1 Li pz 105 2.522534 6 Li pz + 13 2.222256 1 Li pz 101 -2.204648 6 Li pz + 11 -2.122198 1 Li px 99 2.130924 6 Li px + 132 -2.012926 7 Li px 74 1.957292 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.710364D-02 - MO Center= -3.4D-03, -1.5D+00, -1.3D-02, r^2= 2.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.720703D-02 + MO Center= -3.1D-03, -1.5D+00, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.878110 6 Li s 14 15.612376 1 Li s - 131 -15.400340 7 Li s 73 -15.274878 5 Li s - 33 -7.197788 2 H s 53 -7.166656 4 H s - 127 6.649787 7 Li s 69 6.605878 5 Li s - 98 -3.663884 6 Li s 10 -3.336186 1 Li s + 102 16.485678 6 Li s 14 16.237796 1 Li s + 131 -16.007115 7 Li s 73 -15.881683 5 Li s + 33 -7.125642 2 H s 53 -7.096017 4 H s + 127 6.735355 7 Li s 69 6.692458 5 Li s + 98 -3.808246 6 Li s 10 -3.486504 1 Li s - Vector 55 Occ=0.000000D+00 E= 5.206635D-02 - MO Center= -2.1D-02, -8.3D-01, -2.1D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.226990D-02 + MO Center= -2.1D-02, -8.5D-01, -2.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.332861 1 Li s 102 -27.441492 6 Li s - 103 4.618480 6 Li px 15 4.585655 1 Li px - 105 4.585473 6 Li pz 17 4.484015 1 Li pz - 10 -2.939356 1 Li s 98 2.954038 6 Li s - 12 2.637711 1 Li py 100 -2.541710 6 Li py + 14 27.372563 1 Li s 102 -27.480610 6 Li s + 103 4.645410 6 Li px 15 4.611563 1 Li px + 105 4.612526 6 Li pz 17 4.508152 1 Li pz + 10 -2.902811 1 Li s 98 2.915279 6 Li s + 12 2.654249 1 Li py 100 -2.559133 6 Li py - Vector 56 Occ=0.000000D+00 E= 5.707919D-02 - MO Center= 6.4D-03, 9.1D-01, 1.8D-02, r^2= 2.4D+01 + Vector 56 Occ=0.000000D+00 E= 5.722411D-02 + MO Center= 6.6D-03, 9.2D-01, 1.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.996696 7 Li s 73 19.872443 5 Li s - 127 9.030231 7 Li s 69 -8.934479 5 Li s - 53 4.366986 4 H s 33 -4.309172 2 H s - 75 -3.396479 5 Li py 133 3.392588 7 Li py - 71 3.283226 5 Li py 129 -3.280749 7 Li py + 131 -20.353575 7 Li s 73 20.225046 5 Li s + 127 9.046133 7 Li s 69 -8.949401 5 Li s + 53 4.360317 4 H s 33 -4.303366 2 H s + 75 -3.458112 5 Li py 133 3.454492 7 Li py + 71 3.289247 5 Li py 129 -3.287008 7 Li py - Vector 57 Occ=0.000000D+00 E= 6.919468D-02 + Vector 57 Occ=0.000000D+00 E= 6.931751D-02 MO Center= -1.7D-02, -1.1D+00, -2.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.693638 7 Li s 73 19.572069 5 Li s - 134 3.388270 7 Li pz 74 -3.311225 5 Li px - 76 3.313633 5 Li pz 132 -3.272913 7 Li px - 33 -2.264235 2 H s 53 2.267985 4 H s - 13 1.884750 1 Li pz 101 1.891429 6 Li pz + 131 -19.628534 7 Li s 73 19.507556 5 Li s + 134 3.391415 7 Li pz 74 -3.314253 5 Li px + 76 3.317546 5 Li pz 132 -3.276613 7 Li px + 33 -2.282363 2 H s 53 2.286277 4 H s + 13 1.891261 1 Li pz 101 1.897824 6 Li pz - Vector 58 Occ=0.000000D+00 E= 8.848624D-02 + Vector 58 Occ=0.000000D+00 E= 8.856244D-02 MO Center= 8.2D-03, 2.4D-01, 9.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.368125 6 Li s 69 -9.269557 5 Li s - 127 -9.297889 7 Li s 14 9.039811 1 Li s - 73 -8.895494 5 Li s 131 -8.877865 7 Li s - 43 5.793526 3 H s 150 5.501299 8 H s - 33 5.310652 2 H s 53 5.305232 4 H s + 102 9.543491 6 Li s 127 -9.280449 7 Li s + 14 9.215466 1 Li s 69 -9.252439 5 Li s + 73 -9.066952 5 Li s 131 -9.051432 7 Li s + 43 5.781131 3 H s 150 5.489508 8 H s + 33 5.314218 2 H s 53 5.308854 4 H s - Vector 59 Occ=0.000000D+00 E= 9.758011D-02 - MO Center= 1.4D-03, -1.7D-01, 1.3D-03, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 9.764987D-02 + MO Center= 1.3D-03, -1.7D-01, 1.2D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 61.108226 1 Li s 102 -61.012074 6 Li s - 10 12.127573 1 Li s 98 -12.136008 6 Li s - 15 6.815042 1 Li px 17 6.739235 1 Li pz - 103 6.650598 6 Li px 105 6.532994 6 Li pz - 6 -5.322594 1 Li s 94 5.238073 6 Li s + 14 61.498237 1 Li s 102 -61.411322 6 Li s + 10 12.126798 1 Li s 98 -12.133648 6 Li s + 15 6.861611 1 Li px 17 6.785311 1 Li pz + 103 6.697059 6 Li px 105 6.578575 6 Li pz + 6 -5.319967 1 Li s 94 5.236180 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.064413D-01 - MO Center= -1.2D-02, 1.8D-01, -8.2D-03, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.065520D-01 + MO Center= -1.2D-02, 1.7D-01, -8.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.794234 6 Li s 131 -8.435806 7 Li s - 73 -8.318330 5 Li s 14 7.200206 1 Li s - 123 3.944837 7 Li s 65 3.913675 5 Li s - 127 -3.867849 7 Li s 69 -3.848221 5 Li s - 126 -3.000365 7 Li pz 68 2.963587 5 Li pz + 102 9.805455 6 Li s 131 -8.448926 7 Li s + 73 -8.331480 5 Li s 14 7.218617 1 Li s + 123 3.935461 7 Li s 65 3.904394 5 Li s + 127 -3.906547 7 Li s 69 -3.886834 5 Li s + 126 -2.992160 7 Li pz 68 2.955297 5 Li pz - Vector 61 Occ=0.000000D+00 E= 1.382175D-01 - MO Center= -6.9D-03, -6.4D-01, -8.5D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.383421D-01 + MO Center= -7.0D-03, -6.5D-01, -8.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -8.967933 5 Li s 102 8.966787 6 Li s - 127 -9.006920 7 Li s 14 8.595622 1 Li s - 73 -8.492528 5 Li s 131 -8.528211 7 Li s - 98 7.310321 6 Li s 10 7.128548 1 Li s - 100 3.358147 6 Li py 43 3.244614 3 H s + 69 -8.980954 5 Li s 127 -9.020001 7 Li s + 102 8.909214 6 Li s 14 8.539171 1 Li s + 73 -8.435782 5 Li s 131 -8.471653 7 Li s + 98 7.326770 6 Li s 10 7.145070 1 Li s + 100 3.364984 6 Li py 43 3.245590 3 H s - Vector 62 Occ=0.000000D+00 E= 1.621000D-01 + Vector 62 Occ=0.000000D+00 E= 1.621022D-01 MO Center= 9.2D-03, 5.6D-01, 3.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.813810 5 Li dxy 145 -0.802397 7 Li dyz - 142 -0.764864 7 Li dxy 87 0.748689 5 Li dyz - 88 0.533321 5 Li dzz 141 -0.529295 7 Li dxx - 83 -0.498448 5 Li dxx 146 0.492430 7 Li dzz - 9 0.418968 1 Li pz 7 -0.412538 1 Li px + 84 0.813743 5 Li dxy 145 -0.802333 7 Li dyz + 142 -0.764795 7 Li dxy 87 0.748620 5 Li dyz + 88 0.533337 5 Li dzz 141 -0.529311 7 Li dxx + 83 -0.498461 5 Li dxx 146 0.492443 7 Li dzz + 9 0.418972 1 Li pz 7 -0.412536 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.797360D-01 + Vector 63 Occ=0.000000D+00 E= 1.797444D-01 MO Center= -5.0D-02, -5.8D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.723935 6 Li s 14 15.544762 1 Li s - 94 3.284959 6 Li s 6 -3.180808 1 Li s - 42 2.728904 3 H s 97 -2.723358 6 Li pz - 149 -2.685523 8 H s 95 -2.641613 6 Li px - 9 -2.598717 1 Li pz 7 -2.572512 1 Li px + 102 -15.780487 6 Li s 14 15.597590 1 Li s + 94 3.282917 6 Li s 6 -3.178659 1 Li s + 42 2.729012 3 H s 97 -2.722331 6 Li pz + 149 -2.685565 8 H s 95 -2.640506 6 Li px + 9 -2.597677 1 Li pz 7 -2.571173 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.815745D-01 + Vector 64 Occ=0.000000D+00 E= 1.815804D-01 MO Center= 5.7D-03, 4.4D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.589031 5 Li s 131 -3.561205 7 Li s - 33 -2.843656 2 H s 53 2.849199 4 H s - 32 -1.325809 2 H s 52 1.267137 4 H s - 102 -1.087859 6 Li s 14 1.060444 1 Li s - 65 -0.954144 5 Li s 123 0.940274 7 Li s + 73 3.594011 5 Li s 131 -3.565791 7 Li s + 33 -2.841525 2 H s 53 2.847074 4 H s + 32 -1.325400 2 H s 52 1.266647 4 H s + 102 -1.093252 6 Li s 14 1.065445 1 Li s + 65 -0.952865 5 Li s 123 0.938980 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.821188D-01 + Vector 65 Occ=0.000000D+00 E= 1.821355D-01 MO Center= -2.1D-02, -3.2D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.970233 6 Li px 9 -0.964149 1 Li pz - 97 0.894285 6 Li pz 7 0.884219 1 Li px - 28 0.579029 1 Li dyz 142 0.573317 7 Li dxy - 25 -0.562956 1 Li dxy 84 -0.545093 5 Li dxy - 87 -0.547110 5 Li dyz 145 0.547365 7 Li dyz + 95 -0.969979 6 Li px 9 -0.964194 1 Li pz + 97 0.894521 6 Li pz 7 0.884735 1 Li px + 28 0.579207 1 Li dyz 142 0.573033 7 Li dxy + 25 -0.563111 1 Li dxy 84 -0.545163 5 Li dxy + 87 -0.546926 5 Li dyz 145 0.547334 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 2.014799D-01 - MO Center= 1.4D-02, -1.7D-01, 6.5D-03, r^2= 1.2D+01 + Vector 66 Occ=0.000000D+00 E= 2.014910D-01 + MO Center= 1.4D-02, -1.7D-01, 6.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.804882 5 Li s 131 -6.626389 7 Li s - 33 -3.501349 2 H s 53 3.509902 4 H s - 69 1.761119 5 Li s 127 -1.689318 7 Li s - 65 -1.063336 5 Li s 74 -0.898795 5 Li px - 76 0.898349 5 Li pz 134 0.897891 7 Li pz + 73 6.799588 5 Li s 131 -6.625749 7 Li s + 33 -3.501544 2 H s 53 3.509985 4 H s + 69 1.762626 5 Li s 127 -1.689681 7 Li s + 65 -1.061041 5 Li s 74 -0.897710 5 Li px + 76 0.897247 5 Li pz 134 0.897256 7 Li pz - Vector 67 Occ=0.000000D+00 E= 2.029998D-01 + Vector 67 Occ=0.000000D+00 E= 2.030241D-01 MO Center= 4.7D-02, -2.0D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.807247 6 Li s 131 -4.468259 7 Li s - 32 -4.005996 2 H s 52 -3.989108 4 H s - 73 -3.958577 5 Li s 123 3.502899 7 Li s - 65 3.422235 5 Li s 14 3.362468 1 Li s - 125 -2.876965 7 Li py 67 -2.846324 5 Li py + 102 4.765821 6 Li s 131 -4.422331 7 Li s + 32 -4.015858 2 H s 52 -3.999033 4 H s + 73 -3.916488 5 Li s 123 3.488302 7 Li s + 65 3.408345 5 Li s 14 3.316147 1 Li s + 125 -2.873880 7 Li py 67 -2.843580 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.119237D-01 + Vector 68 Occ=0.000000D+00 E= 2.119652D-01 MO Center= -1.6D-02, -2.8D-01, -6.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.702034 1 Li s 131 -11.812081 7 Li s - 73 -11.638551 5 Li s 102 10.445111 6 Li s - 69 9.845781 5 Li s 127 9.829766 7 Li s - 10 -6.925989 1 Li s 98 -6.930040 6 Li s - 123 5.931551 7 Li s 65 5.873370 5 Li s + 14 12.732121 1 Li s 131 -11.845084 7 Li s + 73 -11.670646 5 Li s 102 10.479211 6 Li s + 69 9.843923 5 Li s 127 9.827596 7 Li s + 10 -6.919308 1 Li s 98 -6.923390 6 Li s + 123 5.940647 7 Li s 65 5.882361 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.233617D-01 - MO Center= 2.0D-02, 6.5D-01, 8.9D-03, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 2.233897D-01 + MO Center= 2.0D-02, 6.5D-01, 8.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.789299 5 Li s 127 -5.799110 7 Li s - 69 5.698185 5 Li s 131 -5.713675 7 Li s - 52 -2.144677 4 H s 32 2.111534 2 H s - 130 1.914381 7 Li pz 72 1.892949 5 Li pz - 70 -1.865864 5 Li px 128 -1.870642 7 Li px + 73 5.775961 5 Li s 127 -5.802080 7 Li s + 69 5.700927 5 Li s 131 -5.699188 7 Li s + 52 -2.144118 4 H s 32 2.110911 2 H s + 130 1.915415 7 Li pz 72 1.893987 5 Li pz + 70 -1.866883 5 Li px 128 -1.871681 7 Li px - Vector 70 Occ=0.000000D+00 E= 2.285472D-01 + Vector 70 Occ=0.000000D+00 E= 2.286091D-01 MO Center= -5.1D-03, -8.7D-01, -8.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -35.778892 6 Li s 14 35.490638 1 Li s - 94 9.337275 6 Li s 6 -9.211590 1 Li s - 7 -6.100232 1 Li px 95 -6.124116 6 Li px - 9 -5.997049 1 Li pz 97 -5.979490 6 Li pz - 15 3.842071 1 Li px 17 3.778386 1 Li pz + 102 -35.848697 6 Li s 14 35.559484 1 Li s + 94 9.338125 6 Li s 6 -9.212802 1 Li s + 7 -6.101245 1 Li px 95 -6.124858 6 Li px + 9 -5.998132 1 Li pz 97 -5.980315 6 Li pz + 15 3.849801 1 Li px 17 3.786045 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.445182D-01 - MO Center= -1.4D-02, -2.9D-02, -8.8D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.445299D-01 + MO Center= -1.5D-02, -2.9D-02, -8.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.474618 5 Li s 127 6.478790 7 Li s - 33 -3.162319 2 H s 53 -3.164393 4 H s - 10 -2.546166 1 Li s 98 -2.264931 6 Li s - 43 -2.148638 3 H s 150 -1.965432 8 H s - 65 1.700948 5 Li s 123 1.690313 7 Li s + 69 6.474480 5 Li s 127 6.478718 7 Li s + 33 -3.162287 2 H s 53 -3.164380 4 H s + 10 -2.545379 1 Li s 98 -2.263960 6 Li s + 43 -2.148445 3 H s 150 -1.965223 8 H s + 65 1.698077 5 Li s 123 1.687484 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.458368D-01 + Vector 72 Occ=0.000000D+00 E= 2.458542D-01 MO Center= -1.2D-02, -5.3D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.072723 1 Li dxx 112 1.076031 6 Li dxx - 117 -1.076772 6 Li dzz 29 -1.069309 1 Li dzz - 127 -0.627689 7 Li s 69 -0.574929 5 Li s - 83 0.443562 5 Li dxx 141 0.432592 7 Li dxx - 28 0.424752 1 Li dyz 130 0.420315 7 Li pz + 24 1.072719 1 Li dxx 112 1.076013 6 Li dxx + 117 -1.076751 6 Li dzz 29 -1.069330 1 Li dzz + 127 -0.624875 7 Li s 69 -0.572334 5 Li s + 83 0.443584 5 Li dxx 141 0.432626 7 Li dxx + 28 0.424351 1 Li dyz 130 0.420121 7 Li pz - Vector 73 Occ=0.000000D+00 E= 2.569383D-01 + Vector 73 Occ=0.000000D+00 E= 2.569600D-01 MO Center= -1.6D-02, 9.8D-02, -5.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.534727 1 Li s 131 -6.380406 7 Li s - 73 -6.210886 5 Li s 102 5.835628 6 Li s - 123 3.625866 7 Li s 65 3.566787 5 Li s - 96 -3.302464 6 Li py 8 -3.271531 1 Li py - 126 -2.648515 7 Li pz 6 -2.594880 1 Li s + 14 6.554416 1 Li s 131 -6.398862 7 Li s + 73 -6.228455 5 Li s 102 5.851578 6 Li s + 123 3.630866 7 Li s 65 3.571641 5 Li s + 96 -3.305842 6 Li py 8 -3.274885 1 Li py + 126 -2.652302 7 Li pz 6 -2.598229 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.696904D-01 - MO Center= 1.3D-02, 4.4D-01, -1.5D-04, r^2= 1.8D+01 + Vector 74 Occ=0.000000D+00 E= 2.697263D-01 + MO Center= 1.3D-02, 4.4D-01, -1.9D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.910578 5 Li s 131 -19.961462 7 Li s - 65 -5.198933 5 Li s 123 5.156615 7 Li s - 67 5.043073 5 Li py 125 -5.017430 7 Li py - 126 -3.901473 7 Li pz 66 3.882042 5 Li px - 68 -3.774670 5 Li pz 124 3.703951 7 Li px + 73 19.933392 5 Li s 131 -19.984177 7 Li s + 65 -5.198945 5 Li s 123 5.156498 7 Li s + 67 5.042911 5 Li py 125 -5.017171 7 Li py + 66 3.882335 5 Li px 126 -3.901621 7 Li pz + 68 -3.774931 5 Li pz 124 3.704159 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.754582D-01 + Vector 75 Occ=0.000000D+00 E= 2.754666D-01 MO Center= 1.1D-02, 1.9D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.676206 6 Li s 14 18.232875 1 Li s - 94 4.568698 6 Li s 6 -4.300594 1 Li s - 43 -3.540791 3 H s 95 -3.344984 6 Li px - 97 -3.311118 6 Li pz 150 3.317891 8 H s - 7 -3.274711 1 Li px 9 -3.261633 1 Li pz + 102 -18.748252 6 Li s 14 18.301721 1 Li s + 94 4.571943 6 Li s 6 -4.303425 1 Li s + 43 -3.540365 3 H s 95 -3.347101 6 Li px + 97 -3.313392 6 Li pz 150 3.317381 8 H s + 7 -3.276574 1 Li px 9 -3.263663 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.935342D-01 + Vector 76 Occ=0.000000D+00 E= 2.935459D-01 MO Center= -1.4D-02, -4.1D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.682896 6 Li s 14 11.918645 1 Li s - 98 10.775468 6 Li s 10 -10.408606 1 Li s - 149 -3.660489 8 H s 6 -3.305067 1 Li s - 94 3.052861 6 Li s 42 3.003263 3 H s - 96 2.254395 6 Li py 95 -2.121397 6 Li px + 102 -12.767308 6 Li s 14 12.003650 1 Li s + 98 10.775402 6 Li s 10 -10.409173 1 Li s + 149 -3.659878 8 H s 6 -3.307481 1 Li s + 94 3.055368 6 Li s 42 3.003772 3 H s + 96 2.254996 6 Li py 95 -2.123156 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.085499D-01 + Vector 77 Occ=0.000000D+00 E= 3.085798D-01 MO Center= 3.2D-02, 9.8D-01, 3.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.041922 7 Li s 69 6.982749 5 Li s - 43 -5.966728 3 H s 14 5.749584 1 Li s - 150 -5.702821 8 H s 73 -5.091133 5 Li s - 131 -5.027212 7 Li s 102 4.459512 6 Li s - 10 -4.107279 1 Li s 42 3.259163 3 H s + 127 7.045942 7 Li s 69 6.986690 5 Li s + 43 -5.971780 3 H s 14 5.756106 1 Li s + 150 -5.707384 8 H s 73 -5.093204 5 Li s + 131 -5.029762 7 Li s 102 4.457637 6 Li s + 10 -4.107229 1 Li s 42 3.255002 3 H s - Vector 78 Occ=0.000000D+00 E= 3.221255D-01 + Vector 78 Occ=0.000000D+00 E= 3.221508D-01 MO Center= 2.3D-03, -4.6D-02, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.403196 2 H s 52 -7.398262 4 H s - 67 -2.880903 5 Li py 125 2.830141 7 Li py - 123 -2.201404 7 Li s 65 2.161017 5 Li s - 97 -1.849818 6 Li pz 9 -1.811663 1 Li pz - 95 1.820666 6 Li px 7 1.750883 1 Li px + 32 7.402662 2 H s 52 -7.397657 4 H s + 67 -2.882616 5 Li py 125 2.831975 7 Li py + 123 -2.202137 7 Li s 65 2.161725 5 Li s + 97 -1.848798 6 Li pz 9 -1.810570 1 Li pz + 95 1.819616 6 Li px 7 1.749781 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.382261D-01 + Vector 79 Occ=0.000000D+00 E= 3.382535D-01 MO Center= -1.7D-02, 4.2D-01, 2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.406040 1 Li s 102 7.314953 6 Li s - 73 -7.064713 5 Li s 131 -6.924219 7 Li s - 127 -6.805407 7 Li s 69 -6.720023 5 Li s - 42 5.949102 3 H s 149 5.744962 8 H s - 43 5.426518 3 H s 150 4.803675 8 H s + 14 7.431747 1 Li s 102 7.338956 6 Li s + 73 -7.089205 5 Li s 131 -6.948678 7 Li s + 127 -6.805251 7 Li s 69 -6.719859 5 Li s + 42 5.951851 3 H s 149 5.747590 8 H s + 43 5.423591 3 H s 150 4.800737 8 H s - Vector 80 Occ=0.000000D+00 E= 3.471218D-01 + Vector 80 Occ=0.000000D+00 E= 3.471573D-01 MO Center= -2.8D-02, -1.3D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.591797 1 Li py 96 -4.465781 6 Li py - 150 -3.120569 8 H s 98 -2.797048 6 Li s - 43 2.728315 3 H s 10 2.570137 1 Li s - 114 2.524208 6 Li dxz 124 2.477222 7 Li px - 26 -2.463204 1 Li dxz 102 2.444079 6 Li s + 8 4.591957 1 Li py 96 -4.466076 6 Li py + 150 -3.121793 8 H s 98 -2.796157 6 Li s + 43 2.729561 3 H s 10 2.569119 1 Li s + 114 2.524207 6 Li dxz 124 2.476688 7 Li px + 26 -2.463211 1 Li dxz 102 2.432847 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.508748D-01 - MO Center= 2.5D-02, 7.0D-03, -3.5D-02, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.509250D-01 + MO Center= 2.5D-02, 7.6D-03, -3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.657769 1 Li pz 7 3.392059 1 Li px - 95 -3.349495 6 Li px 97 3.192905 6 Li pz - 68 2.620658 5 Li pz 66 2.517599 5 Li px - 124 -2.443368 7 Li px 126 -2.206580 7 Li pz - 116 1.866261 6 Li dyz 13 1.833805 1 Li pz + 9 -3.658579 1 Li pz 7 3.393843 1 Li px + 95 -3.347950 6 Li px 97 3.192386 6 Li pz + 68 2.621463 5 Li pz 66 2.516289 5 Li px + 124 -2.445238 7 Li px 126 -2.206453 7 Li pz + 116 1.866003 6 Li dyz 13 1.835605 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.541962D-01 - MO Center= 6.7D-03, 3.3D-01, -7.5D-03, r^2= 9.8D+00 + Vector 82 Occ=0.000000D+00 E= 3.542125D-01 + MO Center= 6.6D-03, 3.3D-01, -7.7D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.552240 2 H s 52 -3.506894 4 H s - 33 -1.570497 2 H s 53 1.535071 4 H s - 97 -1.504722 6 Li pz 95 1.463652 6 Li px - 131 1.459480 7 Li s 66 -1.373646 5 Li px - 126 1.377071 7 Li pz 69 1.299541 5 Li s + 32 3.556924 2 H s 52 -3.511564 4 H s + 33 -1.570897 2 H s 53 1.535386 4 H s + 97 -1.508751 6 Li pz 95 1.467673 6 Li px + 131 1.469826 7 Li s 66 -1.375386 5 Li px + 126 1.378622 7 Li pz 73 -1.305177 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.737598D-01 - MO Center= 3.8D-04, -2.7D-01, 1.8D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.737772D-01 + MO Center= 5.4D-04, -2.7D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.575631 7 Li s 102 -3.865352 6 Li s - 94 3.450895 6 Li s 6 3.308004 1 Li s - 127 -3.139080 7 Li s 14 -2.940616 1 Li s - 33 2.495149 2 H s 32 -2.308252 2 H s - 149 2.281909 8 H s 98 2.056357 6 Li s + 131 5.601272 7 Li s 102 -3.876914 6 Li s + 94 3.449070 6 Li s 6 3.306158 1 Li s + 127 -3.135578 7 Li s 14 -2.948491 1 Li s + 33 2.498772 2 H s 32 -2.314747 2 H s + 149 2.281384 8 H s 98 2.051497 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.740846D-01 + Vector 84 Occ=0.000000D+00 E= 3.741017D-01 MO Center= 3.4D-02, -4.2D-01, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.648638 5 Li s 131 -6.734909 7 Li s - 52 -4.787340 4 H s 32 4.621531 2 H s - 69 -4.561359 5 Li s 127 2.957193 7 Li s - 123 2.495095 7 Li s 144 -2.027251 7 Li dyy - 65 -1.944020 5 Li s 53 1.682810 4 H s + 73 9.678550 5 Li s 131 -6.749640 7 Li s + 52 -4.785963 4 H s 32 4.616224 2 H s + 69 -4.561408 5 Li s 127 2.957938 7 Li s + 123 2.496380 7 Li s 144 -2.028096 7 Li dyy + 65 -1.942168 5 Li s 53 1.685513 4 H s - Vector 85 Occ=0.000000D+00 E= 3.773602D-01 + Vector 85 Occ=0.000000D+00 E= 3.773803D-01 MO Center= -4.6D-02, -3.4D-01, 1.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.608218 7 Li s 14 8.507154 1 Li s - 102 7.840832 6 Li s 73 -7.471367 5 Li s - 98 -4.711234 6 Li s 53 4.267673 4 H s - 10 -4.222495 1 Li s 33 4.074759 2 H s - 52 -3.168879 4 H s 127 2.598149 7 Li s + 131 -8.637829 7 Li s 14 8.535866 1 Li s + 102 7.871070 6 Li s 73 -7.499155 5 Li s + 98 -4.714509 6 Li s 53 4.266677 4 H s + 10 -4.224258 1 Li s 33 4.074060 2 H s + 52 -3.167555 4 H s 127 2.598110 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.842491D-01 - MO Center= 2.7D-02, 8.5D-01, 3.5D-04, r^2= 8.3D+00 + Vector 86 Occ=0.000000D+00 E= 3.842518D-01 + MO Center= 2.6D-02, 8.5D-01, 3.0D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.417439 3 H s 149 -6.260386 8 H s - 10 6.091605 1 Li s 98 -5.619968 6 Li s - 150 3.391560 8 H s 43 -3.057187 3 H s - 66 1.712576 5 Li px 126 1.649684 7 Li pz - 11 1.613639 1 Li px 13 1.577633 1 Li pz + 42 6.416179 3 H s 149 -6.259336 8 H s + 10 6.095703 1 Li s 98 -5.622886 6 Li s + 150 3.391043 8 H s 43 -3.056580 3 H s + 66 1.712332 5 Li px 126 1.649443 7 Li pz + 11 1.614608 1 Li px 13 1.578556 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.907605D-01 + Vector 87 Occ=0.000000D+00 E= 3.907667D-01 MO Center= -5.8D-03, -2.2D-01, 9.1D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -1.670124 7 Li pz 124 -1.660869 7 Li px - 116 1.608671 6 Li dyz 66 1.596818 5 Li px - 25 1.583221 1 Li dxy 28 -1.586501 1 Li dyz - 68 1.564650 5 Li pz 113 -1.568008 6 Li dxy - 142 1.459707 7 Li dxy 87 -1.423432 5 Li dyz + 126 -1.669776 7 Li pz 124 -1.660583 7 Li px + 116 1.608557 6 Li dyz 66 1.596479 5 Li px + 25 1.583038 1 Li dxy 28 -1.586401 1 Li dyz + 68 1.564387 5 Li pz 113 -1.568002 6 Li dxy + 142 1.459616 7 Li dxy 87 -1.423281 5 Li dyz - Vector 88 Occ=0.000000D+00 E= 3.971568D-01 + Vector 88 Occ=0.000000D+00 E= 3.971749D-01 MO Center= 2.2D-02, 6.7D-01, 2.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.556770 1 Li s 102 -17.564002 6 Li s - 98 -5.342494 6 Li s 10 5.258211 1 Li s - 15 2.305553 1 Li px 17 2.281020 1 Li pz - 103 2.273363 6 Li px 105 2.255596 6 Li pz - 42 -2.076243 3 H s 149 1.987092 8 H s + 14 17.592164 1 Li s 102 -17.598480 6 Li s + 98 -5.339614 6 Li s 10 5.255018 1 Li s + 15 2.310935 1 Li px 17 2.286350 1 Li pz + 103 2.278618 6 Li px 105 2.260852 6 Li pz + 42 -2.079134 3 H s 149 1.989975 8 H s - Vector 89 Occ=0.000000D+00 E= 4.040143D-01 + Vector 89 Occ=0.000000D+00 E= 4.040343D-01 MO Center= -7.2D-03, -9.3D-02, -7.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.623307 2 H s 53 -2.621798 4 H s - 131 2.307377 7 Li s 73 -2.268662 5 Li s - 67 -1.765230 5 Li py 125 1.743620 7 Li py - 86 1.728464 5 Li dyy 144 -1.721437 7 Li dyy - 97 1.461467 6 Li pz 95 -1.420538 6 Li px + 33 2.624360 2 H s 53 -2.622874 4 H s + 131 2.295367 7 Li s 73 -2.256670 5 Li s + 67 -1.764585 5 Li py 125 1.742986 7 Li py + 86 1.728446 5 Li dyy 144 -1.721425 7 Li dyy + 97 1.462172 6 Li pz 95 -1.421258 6 Li px - Vector 90 Occ=0.000000D+00 E= 4.100606D-01 + Vector 90 Occ=0.000000D+00 E= 4.100653D-01 MO Center= -1.6D-02, 7.1D-02, -1.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.292723 7 Li s 69 7.249531 5 Li s - 43 -4.038468 3 H s 150 -3.629388 8 H s - 10 -3.489131 1 Li s 98 -3.351143 6 Li s - 33 -2.261011 2 H s 53 -2.242772 4 H s - 65 2.157596 5 Li s 123 2.158069 7 Li s + 127 7.294799 7 Li s 69 7.251603 5 Li s + 43 -4.039544 3 H s 150 -3.630119 8 H s + 10 -3.490224 1 Li s 98 -3.352136 6 Li s + 33 -2.261022 2 H s 53 -2.242759 4 H s + 65 2.157428 5 Li s 123 2.157911 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.268901D-01 + Vector 91 Occ=0.000000D+00 E= 4.269013D-01 MO Center= -2.6D-02, -6.8D-01, -2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.314006 1 Li s 98 -2.283414 6 Li s - 43 -2.210442 3 H s 150 2.198482 8 H s - 27 -1.362460 1 Li dyy 24 -1.323021 1 Li dxx - 29 -1.326433 1 Li dzz 117 1.302129 6 Li dzz - 112 1.282117 6 Li dxx 126 -1.211469 7 Li pz + 10 2.314989 1 Li s 98 -2.284137 6 Li s + 43 -2.208664 3 H s 150 2.196810 8 H s + 27 -1.362826 1 Li dyy 24 -1.323483 1 Li dxx + 29 -1.326897 1 Li dzz 117 1.302554 6 Li dzz + 112 1.282554 6 Li dxx 126 -1.211450 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.368063D-01 - MO Center= -5.3D-03, -6.8D-02, -1.4D-03, r^2= 9.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.368228D-01 + MO Center= -5.3D-03, -6.8D-02, -1.3D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.822094 7 Li s 69 3.793279 5 Li s - 98 -3.466223 6 Li s 10 -3.233188 1 Li s - 14 2.591798 1 Li s 73 -2.550395 5 Li s - 131 -2.525020 7 Li s 102 2.498473 6 Li s - 96 2.090236 6 Li py 42 2.049861 3 H s + 127 3.827458 7 Li s 69 3.798611 5 Li s + 98 -3.470220 6 Li s 10 -3.237160 1 Li s + 14 2.603544 1 Li s 73 -2.562333 5 Li s + 131 -2.537062 7 Li s 102 2.510669 6 Li s + 96 2.090390 6 Li py 42 2.049445 3 H s - Vector 93 Occ=0.000000D+00 E= 4.516936D-01 + Vector 93 Occ=0.000000D+00 E= 4.517033D-01 MO Center= -3.3D-02, -2.9D-01, -2.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.058008 1 Li pz 7 3.007844 1 Li px - 97 2.924075 6 Li pz 95 -2.865225 6 Li px - 28 -1.713940 1 Li dyz 116 1.695584 6 Li dyz - 113 -1.683809 6 Li dxy 25 1.673483 1 Li dxy - 29 -1.660366 1 Li dzz 24 1.635209 1 Li dxx + 9 -3.058343 1 Li pz 7 3.008190 1 Li px + 97 2.924372 6 Li pz 95 -2.865514 6 Li px + 28 -1.713951 1 Li dyz 116 1.695547 6 Li dyz + 113 -1.683783 6 Li dxy 25 1.673490 1 Li dxy + 29 -1.660393 1 Li dzz 24 1.635245 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.590443D-01 + Vector 94 Occ=0.000000D+00 E= 4.590539D-01 MO Center= -4.2D-02, -3.4D-01, -2.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.527284 6 Li s 42 4.402395 3 H s - 149 4.375420 8 H s 33 -3.897027 2 H s - 53 -3.857957 4 H s 73 3.701818 5 Li s - 131 3.662988 7 Li s 32 3.472419 2 H s - 52 3.450761 4 H s 14 -3.083378 1 Li s + 102 -4.540308 6 Li s 42 4.401780 3 H s + 149 4.374924 8 H s 33 -3.898691 2 H s + 53 -3.859593 4 H s 73 3.714183 5 Li s + 131 3.675273 7 Li s 32 3.472986 2 H s + 52 3.451314 4 H s 14 -3.095613 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.625694D-01 + Vector 95 Occ=0.000000D+00 E= 4.625751D-01 MO Center= 1.4D-02, -3.9D-01, 1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.572412 5 Li s 131 -3.568650 7 Li s - 67 -2.711108 5 Li py 125 2.644666 7 Li py - 33 -2.364753 2 H s 95 -2.367468 6 Li px - 53 2.340281 4 H s 69 -2.176839 5 Li s - 97 2.181447 6 Li pz 127 2.164030 7 Li s + 73 3.585051 5 Li s 131 -3.581231 7 Li s + 67 -2.711338 5 Li py 125 2.644902 7 Li py + 33 -2.365303 2 H s 95 -2.367437 6 Li px + 53 2.340799 4 H s 69 -2.177923 5 Li s + 97 2.181366 6 Li pz 127 2.165169 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.631944D-01 + Vector 96 Occ=0.000000D+00 E= 4.632001D-01 MO Center= 2.4D-02, -6.6D-01, -3.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.576494 1 Li s 102 -9.219106 6 Li s - 98 -4.657961 6 Li s 10 4.542746 1 Li s - 96 3.329327 6 Li py 8 -3.295432 1 Li py - 94 -2.708628 6 Li s 6 2.651114 1 Li s - 114 -2.441540 6 Li dxz 26 2.247872 1 Li dxz + 14 9.577105 1 Li s 102 -9.217779 6 Li s + 98 -4.658651 6 Li s 10 4.543448 1 Li s + 96 3.329593 6 Li py 8 -3.295723 1 Li py + 94 -2.708822 6 Li s 6 2.651172 1 Li s + 114 -2.441860 6 Li dxz 26 2.248159 1 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.352419D-01 + Vector 97 Occ=0.000000D+00 E= 5.352652D-01 MO Center= 9.2D-03, 2.5D-02, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.626098 6 Li s 131 6.107915 7 Li s - 73 6.073967 5 Li s 14 -5.467498 1 Li s - 126 4.703589 7 Li pz 68 -4.644977 5 Li pz - 66 4.595613 5 Li px 124 -4.597715 7 Li px - 96 4.291597 6 Li py 123 -4.183678 7 Li s + 102 -6.624778 6 Li s 131 6.106070 7 Li s + 73 6.072140 5 Li s 14 -5.465043 1 Li s + 126 4.704280 7 Li pz 68 -4.645682 5 Li pz + 66 4.596290 5 Li px 124 -4.598412 7 Li px + 96 4.292413 6 Li py 123 -4.184457 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.797524D-01 + MO Center= -4.7D-02, -8.5D-01, -5.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.600893 1 Li s 102 -25.944238 6 Li s + 7 -7.023528 1 Li px 9 -6.927748 1 Li pz + 6 -6.869954 1 Li s 94 6.679697 6 Li s + 95 -6.672804 6 Li px 97 -6.552250 6 Li pz + 26 -3.788878 1 Li dxz 98 -3.708789 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.197937D-01 + MO Center= 3.4D-03, 3.6D-01, 7.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.911970 7 Li s 73 13.651484 5 Li s + 126 -4.190670 7 Li pz 66 4.015065 5 Li px + 67 3.989059 5 Li py 124 3.975708 7 Li px + 125 -3.974287 7 Li py 68 -3.940793 5 Li pz + 52 3.169573 4 H s 32 -3.057798 2 H s + + Vector 100 Occ=0.000000D+00 E= 6.212097D-01 + MO Center= 3.0D-02, 4.2D-01, 2.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.903517 6 Li s 73 -5.360770 5 Li s + 131 -4.860534 7 Li s 14 4.556864 1 Li s + 123 4.142475 7 Li s 65 4.110542 5 Li s + 32 3.334333 2 H s 52 3.208211 4 H s + 42 -3.174198 3 H s 149 -2.980668 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.077134D-01 + MO Center= 1.3D-01, -3.3D-01, -1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.466295 6 Li s 14 6.255066 1 Li s + 10 -2.452771 1 Li s 98 2.365800 6 Li s + 96 1.919476 6 Li py 149 -1.918483 8 H s + 8 -1.814454 1 Li py 42 1.707873 3 H s + 115 1.608534 6 Li dyy 27 -1.426946 1 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.086058D-01 + MO Center= -2.0D-03, 6.9D-01, 2.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.167830 2 H s 52 -1.158385 4 H s + 102 -1.110750 6 Li s 14 1.072490 1 Li s + 7 -0.850645 1 Li px 97 -0.814757 6 Li pz + 66 -0.777351 5 Li px 83 0.693237 5 Li dxx + 154 0.676396 8 H px 67 -0.671568 5 Li py + + Vector 103 Occ=0.000000D+00 E= 8.156598D-01 + MO Center= -8.8D-02, 7.1D-01, -8.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.340041 2 H s 52 -3.337764 4 H s + 67 -1.984478 5 Li py 73 -1.985632 5 Li s + 125 1.973082 7 Li py 131 1.976573 7 Li s + 86 1.564493 5 Li dyy 144 -1.540751 7 Li dyy + 53 1.177088 4 H s 33 -1.165713 2 H s + + Vector 104 Occ=0.000000D+00 E= 8.231335D-01 + MO Center= 2.0D-02, 7.9D-01, 2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.840188 5 Li s 127 3.853876 7 Li s + 98 -2.500799 6 Li s 43 -2.386353 3 H s + 10 -2.258596 1 Li s 6 -2.198410 1 Li s + 150 -2.140789 8 H s 94 -2.120586 6 Li s + 65 -1.463852 5 Li s 123 -1.462842 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.326569D-01 + MO Center= -2.9D-03, -7.6D-01, -8.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.643699 2 H s 52 -3.642237 4 H s + 127 -1.455183 7 Li s 69 1.432353 5 Li s + 97 -1.063155 6 Li pz 95 1.048919 6 Li px + 9 -1.025909 1 Li pz 7 1.003536 1 Li px + 65 -0.971142 5 Li s 123 0.968550 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.738258D-01 + MO Center= -9.4D-03, -3.9D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.093726 1 Li px 9 -1.090980 1 Li pz + 97 1.071605 6 Li pz 95 -1.036632 6 Li px + 24 0.999220 1 Li dxx 29 -0.994866 1 Li dzz + 117 -0.987151 6 Li dzz 112 0.974439 6 Li dxx + 57 0.546468 4 H px 37 -0.543703 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.859004D-01 + MO Center= -7.1D-03, 1.2D-01, 4.6D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.646651 3 H s 149 3.652316 8 H s + 6 3.610681 1 Li s 102 3.467917 6 Li s + 94 3.330747 6 Li s 73 -2.937299 5 Li s + 131 -2.932274 7 Li s 14 2.746439 1 Li s + 69 -1.645056 5 Li s 127 -1.637762 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.363656D-01 + MO Center= 1.3D-02, 5.1D-01, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.735589 1 Li s 102 -13.796584 6 Li s + 42 2.518720 3 H s 6 -2.338678 1 Li s + 149 -2.308136 8 H s 94 2.295941 6 Li s + 96 1.911852 6 Li py 7 -1.839985 1 Li px + 9 -1.824633 1 Li pz 95 -1.767503 6 Li px + + Vector 109 Occ=0.000000D+00 E= 9.638640D-01 + MO Center= -4.2D-03, 1.8D-02, 1.5D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.357734 4 H s 32 3.338184 2 H s + 123 -2.877420 7 Li s 65 2.862592 5 Li s + 53 1.249370 4 H s 33 -1.204976 2 H s + 127 -1.120836 7 Li s 69 1.072877 5 Li s + 143 1.045277 7 Li dxz 85 -1.031128 5 Li dxz + + Vector 110 Occ=0.000000D+00 E= 9.727431D-01 + MO Center= -8.5D-03, -5.5D-01, -1.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.448253 6 Li s 6 3.265079 1 Li s + 14 2.165373 1 Li s 69 -1.812076 5 Li s + 127 -1.781784 7 Li s 27 -1.577005 1 Li dyy + 33 1.526193 2 H s 53 1.493058 4 H s + 115 -1.470572 6 Li dyy 73 -1.205451 5 Li s + + Vector 111 Occ=0.000000D+00 E= 1.054861D+00 + MO Center= -1.2D-02, -3.6D-01, -1.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.081967 5 Li s 123 3.089583 7 Li s + 32 -2.798351 2 H s 52 -2.780236 4 H s + 69 -1.847396 5 Li s 127 -1.851868 7 Li s + 42 -1.633699 3 H s 149 -1.611727 8 H s + 43 1.484830 3 H s 150 1.425891 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.055847D+00 + MO Center= -9.0D-03, -2.8D-01, -1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.779195 5 Li s 123 3.773221 7 Li s + 127 -1.836457 7 Li s 69 -1.820309 5 Li s + 102 -1.784374 6 Li s 42 -1.760842 3 H s + 149 -1.742809 8 H s 52 -1.681672 4 H s + 32 -1.667668 2 H s 10 1.555117 1 Li s + + Vector 113 Occ=0.000000D+00 E= 1.110077D+00 + MO Center= -1.1D-02, -6.7D-02, 1.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.702752 1 Li dyz 107 -0.695693 6 Li dxy + 110 0.697485 6 Li dyz 19 0.682724 1 Li dxy + 136 -0.663879 7 Li dxy 81 0.642638 5 Li dyz + 78 0.633022 5 Li dxy 139 -0.628792 7 Li dyz + 116 -0.570692 6 Li dyz 113 0.567557 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.135635D+00 + MO Center= 3.0D-02, 5.5D-01, 9.3D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.209181 1 Li s 94 -1.899401 6 Li s + 102 -1.320097 6 Li s 41 1.302167 3 H s + 148 -1.273871 8 H s 149 -1.134043 8 H s + 14 1.110101 1 Li s 42 1.008765 3 H s + 47 0.861998 3 H px 154 0.860116 8 H px + + Vector 115 Occ=0.000000D+00 E= 1.169800D+00 + MO Center= 4.1D-02, 6.7D-01, 3.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.589499 1 Li s 102 -3.233466 6 Li s + 98 -2.131388 6 Li s 10 1.684054 1 Li s + 149 1.405404 8 H s 42 -1.178145 3 H s + 43 -1.119171 3 H s 150 1.048224 8 H s + 115 0.862255 6 Li dyy 94 -0.817026 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.177045D+00 + MO Center= 6.2D-02, 5.1D-01, -5.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.919610 5 Li s 123 -5.607977 7 Li s + 73 -3.714214 5 Li s 131 3.278545 7 Li s + 69 2.891449 5 Li s 127 -2.530605 7 Li s + 86 -1.416603 5 Li dyy 83 -1.369726 5 Li dxx + 88 -1.371573 5 Li dzz 144 1.361195 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.182524D+00 + MO Center= -1.0D-01, -1.7D-01, 1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.385417 1 Li s 94 4.393019 6 Li s + 102 -3.954074 6 Li s 131 3.965976 7 Li s + 14 -3.573845 1 Li s 73 3.518862 5 Li s + 10 3.304158 1 Li s 127 -3.222913 7 Li s + 98 3.009103 6 Li s 123 -3.005877 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.211686D+00 + MO Center= -7.9D-03, 3.2D-02, -8.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.817875 7 Li s 65 2.801687 5 Li s + 73 2.601254 5 Li s 131 -2.574245 7 Li s + 146 1.684815 7 Li dzz 83 -1.660714 5 Li dxx + 88 -1.647673 5 Li dzz 141 1.633344 7 Li dxx + 126 -1.418577 7 Li pz 66 1.397738 5 Li px + + Vector 119 Occ=0.000000D+00 E= 1.229655D+00 + MO Center= -1.8D-03, -8.0D-01, -9.3D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.636836 6 Li s 6 6.461011 1 Li s + 10 4.377956 1 Li s 98 -4.343578 6 Li s + 27 -1.535518 1 Li dyy 115 1.503977 6 Li dyy + 112 1.460441 6 Li dxx 117 1.464184 6 Li dzz + 29 -1.387668 1 Li dzz 24 -1.376387 1 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.240316D+00 + MO Center= 1.8D-02, 7.8D-01, 1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.028387 5 Li s 127 5.049842 7 Li s + 65 4.078732 5 Li s 123 4.095553 7 Li s + 43 -3.343923 3 H s 150 -3.221945 8 H s + 98 -2.363268 6 Li s 10 -2.155152 1 Li s + 32 1.804371 2 H s 52 1.799900 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.265551D+00 + MO Center= 1.3D-02, -2.1D-01, -3.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.357870 6 Li pz 9 -1.350100 1 Li pz + 95 -1.344870 6 Li px 7 1.314375 1 Li px + 116 1.169945 6 Li dyz 113 -1.160341 6 Li dxy + 28 -1.121559 1 Li dyz 25 1.095242 1 Li dxy + 142 0.897951 7 Li dxy 124 -0.890787 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.293790D+00 + MO Center= -1.2D-02, -2.0D-01, 5.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.305480 1 Li s 94 -2.308826 6 Li s + 148 0.999430 8 H s 41 -0.965969 3 H s + 10 0.886408 1 Li s 102 -0.883233 6 Li s + 98 -0.780922 6 Li s 14 0.747245 1 Li s + 47 -0.719413 3 H px 154 -0.713167 8 H px + + Vector 123 Occ=0.000000D+00 E= 1.314116D+00 + MO Center= -1.7D-02, -5.1D-01, -1.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635605 1 Li dxx 106 0.638744 6 Li dxx + 23 -0.635517 1 Li dzz 111 -0.630597 6 Li dzz + 57 0.385147 4 H px 37 -0.381547 2 H px + 39 -0.368064 2 H pz 59 0.358033 4 H pz + 77 0.341147 5 Li dxx 135 0.322403 7 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.328598D+00 + MO Center= 8.7D-03, -3.0D-01, -2.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.979278 6 Li s 6 2.928793 1 Li s + 65 -2.323551 5 Li s 123 -2.319278 7 Li s + 33 1.302655 2 H s 53 1.287480 4 H s + 32 -1.279273 2 H s 52 -1.272038 4 H s + 8 0.780876 1 Li py 96 0.774963 6 Li py + + Vector 125 Occ=0.000000D+00 E= 1.347535D+00 + MO Center= -4.0D-03, 2.1D-02, 5.3D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.497340 7 Li s 65 2.471055 5 Li s + 95 -0.799217 6 Li px 97 0.798541 6 Li pz + 9 0.768870 1 Li pz 7 -0.752253 1 Li px + 125 0.734897 7 Li py 67 -0.727120 5 Li py + 53 0.714966 4 H s 33 -0.696741 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.374092D+00 + MO Center= -5.9D-02, -3.0D-01, -7.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.296114 1 Li s 94 -4.858408 6 Li s + 102 3.178266 6 Li s 14 -2.673553 1 Li s + 43 -1.766882 3 H s 150 1.713490 8 H s + 27 -1.517052 1 Li dyy 26 1.487349 1 Li dxz + 115 1.443539 6 Li dyy 114 -1.393361 6 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.376796D+00 + MO Center= 4.3D-02, -9.4D-02, 4.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.198760 2 H s 53 2.200244 4 H s + 94 1.951755 6 Li s 14 1.887199 1 Li s + 32 -1.623309 2 H s 52 -1.622666 4 H s + 131 -1.519242 7 Li s 65 1.462927 5 Li s + 123 1.469219 7 Li s 73 -1.456779 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.393400D+00 + MO Center= 2.4D-03, 5.3D-01, 2.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.593621 7 Li dxx 82 0.572112 5 Li dzz + 77 -0.538416 5 Li dxx 140 0.536436 7 Li dzz + 49 -0.520466 3 H pz 47 0.508406 3 H px + 156 0.507286 8 H pz 154 -0.504754 8 H px + 78 0.408216 5 Li dxy 139 -0.405186 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.408942D+00 + MO Center= 1.7D-02, 2.2D-01, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.906339 1 Li s 102 -6.889747 6 Li s + 6 3.578489 1 Li s 94 -3.511817 6 Li s + 42 -2.335855 3 H s 149 2.297669 8 H s + 43 2.283528 3 H s 150 -2.241755 8 H s + 115 1.779104 6 Li dyy 27 -1.732051 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.457938D+00 + MO Center= -9.6D-03, -6.2D-01, -1.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.384941 5 Li s 131 -3.331220 7 Li s + 65 2.620972 5 Li s 123 -2.553682 7 Li s + 33 -1.355430 2 H s 53 1.340654 4 H s + 86 -1.202096 5 Li dyy 144 1.170486 7 Li dyy + 83 -1.070966 5 Li dxx 88 -1.062807 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.476244D+00 + MO Center= -3.0D-03, -1.9D-01, -1.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.773287 6 Li s 6 5.695110 1 Li s + 123 4.616613 7 Li s 65 4.565905 5 Li s + 102 -3.229752 6 Li s 14 -3.213578 1 Li s + 131 3.177323 7 Li s 73 3.093472 5 Li s + 127 -2.146210 7 Li s 69 -2.125761 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.511939D+00 + MO Center= -3.1D-03, 5.9D-01, 1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.025221 5 Li s 131 -4.998420 7 Li s + 65 3.985220 5 Li s 123 -3.973291 7 Li s + 86 -2.084406 5 Li dyy 144 2.073488 7 Li dyy + 83 -1.866355 5 Li dxx 146 1.871465 7 Li dzz + 88 -1.854679 5 Li dzz 141 1.838283 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.583707D+00 + MO Center= -7.2D-03, -7.6D-02, -1.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.936862 1 Li s 94 12.801045 6 Li s + 65 10.692854 5 Li s 123 10.666053 7 Li s + 24 -4.540126 1 Li dxx 29 -4.532787 1 Li dzz + 112 -4.481150 6 Li dxx 117 -4.464706 6 Li dzz + 86 -4.012167 5 Li dyy 88 -3.997584 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.630413D+00 + MO Center= 1.2D-02, 6.2D-01, 4.7D-03, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.420890 5 Li s 123 -15.367053 7 Li s + 86 -6.171376 5 Li dyy 144 6.141996 7 Li dyy + 83 -5.970977 5 Li dxx 88 -5.954281 5 Li dzz + 146 5.962260 7 Li dzz 141 5.920597 7 Li dxx + 61 -2.939847 5 Li s 119 2.927947 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.699233D+00 + MO Center= 4.5D-01, -2.7D-01, 4.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.687784 6 Li s 102 9.872752 6 Li s + 123 -8.506283 7 Li s 65 -8.414669 5 Li s + 112 -7.020680 6 Li dxx 115 -7.048768 6 Li dyy + 117 -7.007361 6 Li dzz 6 5.819923 1 Li s + 141 4.485397 7 Li dxx 88 4.451706 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.700642D+00 + MO Center= -4.8D-01, -8.7D-01, -4.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.414946 1 Li s 6 16.305617 1 Li s + 102 -14.665818 6 Li s 24 -7.832523 1 Li dxx + 29 -7.817562 1 Li dzz 94 -7.547116 6 Li s + 27 -7.301961 1 Li dyy 112 4.063090 6 Li dxx + 117 4.041552 6 Li dzz 21 -3.777080 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.427041D+00 + MO Center= 4.4D-02, 1.3D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.669468 8 H s 41 3.623488 3 H s + 6 -2.224931 1 Li s 94 2.196126 6 Li s + 149 2.027865 8 H s 42 -2.002834 3 H s + 147 1.191730 8 H s 40 -1.157147 3 H s + 154 1.035209 8 H px 47 1.027651 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.503519D+00 + MO Center= 4.0D-03, -7.0D-01, -3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.166194 4 H s 32 2.118535 2 H s + 51 -1.961115 4 H s 102 -1.961391 6 Li s + 131 1.970073 7 Li s 14 -1.949895 1 Li s + 31 -1.924087 2 H s 73 1.903124 5 Li s + 53 -1.595872 4 H s 33 -1.570017 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.572417D+00 + MO Center= -3.2D-02, -8.4D-01, -3.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.425235 2 H s 52 -2.386806 4 H s + 73 2.243806 5 Li s 131 -2.227228 7 Li s + 31 -2.060179 2 H s 51 2.022983 4 H s + 33 -1.314602 2 H s 53 1.286827 4 H s + 30 1.186704 2 H s 50 -1.165163 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.689952D+00 + MO Center= 2.1D-02, 1.2D+00, 2.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.195156 3 H s 127 2.121611 7 Li s + 69 2.111020 5 Li s 149 2.081638 8 H s + 41 -1.995022 3 H s 148 -1.868674 8 H s + 43 -1.635858 3 H s 150 -1.575279 8 H s + 40 1.232317 3 H s 147 1.194477 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.205467D+00 + MO Center= 3.6D-02, 1.4D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.221434 1 Li s 131 -1.127535 7 Li s + 73 -1.112788 5 Li s 102 1.032012 6 Li s + 69 0.866638 5 Li s 127 0.869678 7 Li s + 98 -0.850981 6 Li s 10 -0.815301 1 Li s + 44 -0.616746 3 H px 46 -0.607472 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.807924D+00 + MO Center= 3.0D-02, 9.9D-01, 3.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.038439 6 Li s 14 3.013175 1 Li s + 42 1.079936 3 H s 149 -1.070842 8 H s + 94 0.846759 6 Li s 45 0.828737 3 H py + 152 -0.831653 8 H py 96 0.810675 6 Li py + 8 -0.765264 1 Li py 48 -0.768525 3 H py + + Vector 143 Occ=0.000000D+00 E= 3.830749D+00 + MO Center= 1.8D-02, 2.2D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.477027 3 H s 149 1.482101 8 H s + 102 1.308811 6 Li s 6 1.157006 1 Li s + 73 -1.127980 5 Li s 131 -1.123302 7 Li s + 14 1.077802 1 Li s 94 1.060333 6 Li s + 52 -0.874209 4 H s 32 -0.867199 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.844540D+00 + MO Center= 3.3D-01, -3.3D-01, -3.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.801291 6 Li s 14 0.776595 1 Li s + 97 -0.723816 6 Li pz 7 -0.693703 1 Li px + 56 0.678427 4 H pz 54 0.674991 4 H px + 57 -0.573823 4 H px 59 -0.575982 4 H pz + 95 0.509019 6 Li px 9 0.498892 1 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.844733D+00 + MO Center= -3.4D-01, -5.4D-01, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.528052 1 Li s 102 -3.511725 6 Li s + 94 1.806918 6 Li s 6 -1.696384 1 Li s + 98 -1.147391 6 Li s 10 1.117911 1 Li s + 34 0.715304 2 H px 36 0.686228 2 H pz + 37 -0.600336 2 H px 9 -0.585161 1 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.856599D+00 + MO Center= 3.2D-02, 8.2D-01, 4.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.582532 8 H pz 151 -0.573951 8 H px + 156 -0.568721 8 H pz 154 0.564389 8 H px + 46 -0.551627 3 H pz 49 0.547647 3 H pz + 44 0.543856 3 H px 47 -0.535982 3 H px + 36 0.348408 2 H pz 54 -0.346844 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.870168D+00 + MO Center= -2.3D-02, -9.3D-01, -1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.493850 5 Li s 123 -1.497280 7 Li s + 35 -0.897636 2 H py 55 0.895847 4 H py + 38 0.831326 2 H py 58 -0.829799 4 H py + 67 -0.607654 5 Li py 125 0.607496 7 Li py + 32 0.555832 2 H s 52 -0.555667 4 H s + + Vector 148 Occ=0.000000D+00 E= 3.896166D+00 + MO Center= -2.2D-02, -8.1D-01, -2.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.889962 2 H s 52 -1.891517 4 H s + 73 0.958942 5 Li s 131 -0.947674 7 Li s + 56 0.638441 4 H pz 34 -0.630067 2 H px + 36 0.625022 2 H pz 54 -0.615489 4 H px + 33 -0.589904 2 H s 53 0.588195 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.926652D+00 + MO Center= -4.4D-03, -6.5D-01, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.191586 1 Li s 94 1.129060 6 Li s + 69 1.108556 5 Li s 127 1.111301 7 Li s + 10 -1.101013 1 Li s 98 -1.081309 6 Li s + 43 -0.688191 3 H s 150 -0.660014 8 H s + 58 0.589436 4 H py 38 0.582346 2 H py + + Vector 150 Occ=0.000000D+00 E= 3.990718D+00 + MO Center= 2.1D-02, 1.4D+00, 2.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.838248 5 Li s 123 -1.834564 7 Li s + 73 -1.149598 5 Li s 131 1.144133 7 Li s + 46 -0.687169 3 H pz 44 0.676461 3 H px + 49 0.670979 3 H pz 47 -0.661797 3 H px + 153 -0.657311 8 H pz 151 0.648187 8 H px + + Vector 151 Occ=0.000000D+00 E= 4.091687D+00 + MO Center= -4.0D-03, -6.4D-02, 4.9D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.185171 2 H s 52 2.176714 4 H s + 69 1.552455 5 Li s 127 1.557579 7 Li s + 42 1.440447 3 H s 149 1.395930 8 H s + 33 -1.160202 2 H s 53 -1.155596 4 H s + 102 1.044825 6 Li s 43 -0.902924 3 H s + + Vector 152 Occ=0.000000D+00 E= 4.360718D+00 + MO Center= 4.4D-03, 1.4D-01, -1.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.552926 5 Li s 123 2.529344 7 Li s + 6 -1.394013 1 Li s 94 -1.361712 6 Li s + 60 -0.930837 5 Li s 118 -0.918632 7 Li s + 61 0.867095 5 Li s 119 0.856439 7 Li s + 1 0.735611 1 Li s 89 0.723674 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.399686D+00 + MO Center= -2.1D-03, -2.3D-01, -3.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.712395 1 Li s 94 -2.694740 6 Li s + 1 -0.973936 1 Li s 89 0.971861 6 Li s + 98 0.950016 6 Li s 10 -0.913393 1 Li s + 2 0.872649 1 Li s 90 -0.875123 6 Li s + 42 -0.822171 3 H s 149 0.785953 8 H s + + Vector 154 Occ=0.000000D+00 E= 4.402229D+00 + MO Center= -2.5D-03, 8.6D-01, 3.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.683773 7 Li s 65 2.647729 5 Li s + 118 1.177952 7 Li s 60 -1.163534 5 Li s + 119 -1.068414 7 Li s 61 1.054471 5 Li s + 138 0.654665 7 Li dyy 80 -0.647541 5 Li dyy + 135 0.636694 7 Li dxx 140 0.637158 7 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.451780D+00 + MO Center= -3.1D-02, 6.8D-01, -2.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.504881 6 Li s 14 3.481713 1 Li s + 6 -1.758478 1 Li s 94 1.531421 6 Li s + 42 -1.265401 3 H s 149 1.271680 8 H s + 43 0.971114 3 H s 150 -0.949660 8 H s + 10 0.943673 1 Li s 98 -0.866332 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.464071D+00 + MO Center= 5.3D-02, -3.2D-01, 4.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.068800 6 Li s 65 1.905172 5 Li s + 123 1.901976 7 Li s 6 1.857836 1 Li s + 89 -0.962606 6 Li s 1 -0.866117 1 Li s + 90 0.823293 6 Li s 2 0.724983 1 Li s + 60 -0.698508 5 Li s 118 -0.693389 7 Li s DFT Final Beta Molecular Orbital Analysis @@ -5822,946 +8969,1561 @@ task dft frequencies numerical MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.580145 5 Li s 61 0.427389 5 Li s + 60 0.580144 5 Li s 61 0.427389 5 Li s + 118 0.091048 7 Li s 119 0.067079 7 Li s + 65 0.059786 5 Li s 83 -0.047151 5 Li dxx + 88 -0.047226 5 Li dzz 86 -0.046726 5 Li dyy + 73 0.034519 5 Li s 66 0.033340 5 Li px Vector 2 Occ=1.000000D+00 E=-1.777936D+00 MO Center= -1.2D+00, 8.5D-01, 1.2D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.580163 7 Li s 119 0.427390 7 Li s + 118 0.580162 7 Li s 119 0.427390 7 Li s + 60 -0.091192 5 Li s 61 -0.067176 5 Li s + 123 0.063735 7 Li s 144 -0.047584 7 Li dyy + 146 -0.047166 7 Li dzz 141 -0.046689 7 Li dxx + 126 0.031644 7 Li pz 124 -0.030383 7 Li px Vector 3 Occ=1.000000D+00 E=-1.758929D+00 MO Center= -2.0D-01, -1.0D+00, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.454878 1 Li s 89 0.370151 6 Li s - 2 0.334621 1 Li s 90 0.272617 6 Li s + 1 0.454883 1 Li s 89 0.370145 6 Li s + 2 0.334625 1 Li s 90 0.272613 6 Li s + 6 0.068728 1 Li s 94 0.063842 6 Li s + 102 -0.040600 6 Li s 24 -0.038085 1 Li dxx + 29 -0.038134 1 Li dzz 27 -0.037124 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.757783D+00 MO Center= 1.6D-01, -1.0D+00, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.455783 6 Li s 1 -0.371257 1 Li s - 90 0.333436 6 Li s 2 -0.271244 1 Li s - 14 -0.235275 1 Li s 102 0.232059 6 Li s + 89 0.455788 6 Li s 1 -0.371251 1 Li s + 90 0.333440 6 Li s 2 -0.271240 1 Li s + 14 -0.235232 1 Li s 102 0.232018 6 Li s + 98 0.075787 6 Li s 10 -0.069586 1 Li s + 112 -0.043696 6 Li dxx 117 -0.043438 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.418848D-01 + Vector 5 Occ=1.000000D+00 E=-4.418815D-01 MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243624 3 H s 148 0.243190 8 H s - 42 0.166130 3 H s 149 0.165061 8 H s - 40 0.158568 3 H s 147 0.158362 8 H s + 41 0.243625 3 H s 148 0.243191 8 H s + 42 0.166119 3 H s 149 0.165051 8 H s + 40 0.158566 3 H s 147 0.158361 8 H s + 65 0.105061 5 Li s 123 0.104829 7 Li s + 69 0.085286 5 Li s 127 0.085534 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.067901D-01 + Vector 6 Occ=1.000000D+00 E=-3.067898D-01 MO Center= -1.7D-02, -7.8D-01, -1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.234847 2 H s 52 0.234362 4 H s - 6 0.182349 1 Li s 31 0.183149 2 H s - 51 0.182672 4 H s 94 0.182811 6 Li s + 32 0.234842 2 H s 52 0.234357 4 H s + 6 0.182342 1 Li s 31 0.183150 2 H s + 51 0.182673 4 H s 94 0.182803 6 Li s + 30 0.121750 2 H s 50 0.121439 4 H s + 102 -0.118107 6 Li s 33 -0.110083 2 H s Vector 7 Occ=1.000000D+00 E=-2.787753D-01 MO Center= -1.4D-02, -8.5D-01, -2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.262048 2 H s 52 -0.262623 4 H s - 31 0.204879 2 H s 51 -0.205212 4 H s + 32 0.262043 2 H s 52 -0.262618 4 H s + 31 0.204880 2 H s 51 -0.205212 4 H s + 30 0.133044 2 H s 50 -0.133270 4 H s + 65 -0.128593 5 Li s 123 0.127973 7 Li s + 131 -0.100165 7 Li s 73 0.099267 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.685850D-01 + Vector 8 Occ=0.000000D+00 E=-1.685851D-01 MO Center= -4.0D-02, 5.1D-01, -3.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.545109 3 H s 150 0.538329 8 H s - 14 0.510704 1 Li s 102 -0.509945 6 Li s - 6 -0.315237 1 Li s 94 0.316663 6 Li s - 10 -0.248390 1 Li s 98 0.236041 6 Li s - 149 0.176700 8 H s 42 -0.173708 3 H s + 43 -0.545003 3 H s 150 0.538224 8 H s + 14 0.509892 1 Li s 102 -0.509025 6 Li s + 6 -0.315367 1 Li s 94 0.316795 6 Li s + 10 -0.247301 1 Li s 98 0.234953 6 Li s + 149 0.176727 8 H s 42 -0.173733 3 H s - Vector 9 Occ=0.000000D+00 E=-1.617094D-01 + Vector 9 Occ=0.000000D+00 E=-1.617079D-01 MO Center= 1.1D-01, 1.4D+00, 5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.624395 5 Li s 127 0.613593 7 Li s - 65 0.233868 5 Li s 123 0.229779 7 Li s - 53 -0.194317 4 H s 33 -0.191929 2 H s + 69 0.624543 5 Li s 127 0.613755 7 Li s + 65 0.234087 5 Li s 123 0.229997 7 Li s + 53 -0.194018 4 H s 33 -0.191627 2 H s + 7 -0.126573 1 Li px 9 -0.124430 1 Li pz + 95 0.123827 6 Li px 97 0.122167 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.536237D-01 + Vector 10 Occ=0.000000D+00 E=-1.536225D-01 MO Center= 2.0D-03, 1.7D+00, 6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.741705 7 Li s 69 0.729382 5 Li s - 123 -0.235086 7 Li s 65 0.232369 5 Li s - 33 0.182851 2 H s 53 -0.177803 4 H s - 67 0.163110 5 Li py 125 -0.162500 7 Li py + 127 -0.741053 7 Li s 69 0.728719 5 Li s + 123 -0.235170 7 Li s 65 0.232454 5 Li s + 33 0.182854 2 H s 53 -0.177814 4 H s + 67 0.163010 5 Li py 125 -0.162400 7 Li py + 126 -0.112164 7 Li pz 66 0.109148 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.359882D-01 + Vector 11 Occ=0.000000D+00 E=-1.359864D-01 MO Center= -8.3D-02, -1.4D+00, -8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.639526 1 Li s 98 0.624512 6 Li s - 33 -0.489829 2 H s 53 -0.491731 4 H s - 102 0.193748 6 Li s 14 0.164450 1 Li s - 73 -0.151247 5 Li s 131 -0.151204 7 Li s + 10 0.638351 1 Li s 98 0.623357 6 Li s + 33 -0.489972 2 H s 53 -0.491874 4 H s + 102 0.194376 6 Li s 14 0.164479 1 Li s + 73 -0.151925 5 Li s 131 -0.151725 7 Li s + 7 -0.145004 1 Li px 9 -0.143127 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.219227D-01 - MO Center= 2.9D-02, -9.4D-01, 2.5D-02, r^2= 1.4D+01 + Vector 12 Occ=0.000000D+00 E=-1.219210D-01 + MO Center= 2.9D-02, -9.3D-01, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.211913 6 Li s 10 1.182023 1 Li s - 43 -1.110827 3 H s 150 1.115469 8 H s - 14 0.782414 1 Li s 102 -0.781838 6 Li s - 42 -0.220095 3 H s 149 0.219882 8 H s - 41 -0.154915 3 H s 148 0.154493 8 H s + 98 -1.209215 6 Li s 10 1.179473 1 Li s + 43 -1.110500 3 H s 150 1.115149 8 H s + 14 0.772997 1 Li s 102 -0.772944 6 Li s + 42 -0.220182 3 H s 149 0.219954 8 H s + 41 -0.154924 3 H s 148 0.154502 8 H s - Vector 13 Occ=0.000000D+00 E=-1.082708D-01 - MO Center= 1.7D-03, 2.5D-01, -4.8D-03, r^2= 1.7D+01 + Vector 13 Occ=0.000000D+00 E=-1.082647D-01 + MO Center= 1.7D-03, 2.5D-01, -4.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.363997 5 Li pz 128 -0.362786 7 Li px - 70 0.358905 5 Li px 130 -0.356702 7 Li pz - 13 0.243974 1 Li pz 101 -0.241278 6 Li pz - 11 -0.237883 1 Li px 99 0.235222 6 Li px + 72 0.364504 5 Li pz 128 -0.363259 7 Li px + 70 0.359350 5 Li px 130 -0.357159 7 Li pz + 13 0.244300 1 Li pz 101 -0.241559 6 Li pz + 11 -0.238181 1 Li px 99 0.235523 6 Li px + 9 0.102089 1 Li pz 97 -0.101401 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.076833D-01 + Vector 14 Occ=0.000000D+00 E=-1.076751D-01 MO Center= -3.5D-02, -1.1D+00, -3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.866364 6 Li s 10 0.768186 1 Li s - 12 0.678206 1 Li py 100 0.666225 6 Li py - 131 -0.661113 7 Li s 73 -0.657782 5 Li s - 102 0.636209 6 Li s 14 0.597868 1 Li s - 33 -0.343802 2 H s 53 -0.345263 4 H s + 98 0.869143 6 Li s 10 0.770996 1 Li s + 12 0.679564 1 Li py 100 0.667530 6 Li py + 131 -0.634407 7 Li s 73 -0.631211 5 Li s + 102 0.609244 6 Li s 14 0.571888 1 Li s + 127 -0.348097 7 Li s 33 -0.343039 2 H s - Vector 15 Occ=0.000000D+00 E=-9.778129D-02 - MO Center= 5.0D-02, 1.4D+00, 2.6D-02, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.774920D-02 + MO Center= 4.9D-02, 1.4D+00, 2.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.859967 1 Li s 102 0.844588 6 Li s - 131 -0.839560 7 Li s 73 -0.833993 5 Li s - 53 -0.566270 4 H s 33 -0.561901 2 H s - 71 -0.526434 5 Li py 129 -0.526111 7 Li py - 72 -0.373881 5 Li pz 128 -0.362925 7 Li px + 14 0.873510 1 Li s 102 0.859623 6 Li s + 131 -0.853537 7 Li s 73 -0.847381 5 Li s + 53 -0.571265 4 H s 33 -0.566900 2 H s + 71 -0.530359 5 Li py 129 -0.530072 7 Li py + 72 -0.376796 5 Li pz 128 -0.365765 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.172144D-02 - MO Center= -2.3D-02, -1.1D+00, -8.1D-03, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.168222D-02 + MO Center= -2.3D-02, -1.1D+00, -8.0D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.947358 5 Li s 131 -0.935356 7 Li s - 127 0.908440 7 Li s 69 -0.902096 5 Li s - 33 0.828092 2 H s 53 -0.824283 4 H s - 129 0.460733 7 Li py 71 -0.454799 5 Li py - 13 -0.442212 1 Li pz 101 -0.443373 6 Li pz + 73 1.032512 5 Li s 131 -1.020940 7 Li s + 127 0.915889 7 Li s 69 -0.909585 5 Li s + 33 0.834343 2 H s 53 -0.830500 4 H s + 129 0.462405 7 Li py 71 -0.456400 5 Li py + 13 -0.444974 1 Li pz 101 -0.446183 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.628108D-02 - MO Center= 3.3D-02, 1.6D+00, 4.2D-02, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.613719D-02 + MO Center= 3.1D-02, 1.6D+00, 4.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.757340 1 Li s 102 -3.703991 6 Li s - 98 2.063063 6 Li s 10 -2.023930 1 Li s - 150 1.069442 8 H s 43 -1.056164 3 H s - 128 -0.589001 7 Li px 70 -0.584076 5 Li px - 72 -0.582647 5 Li pz 130 -0.575929 7 Li pz + 14 4.079562 1 Li s 102 -4.039310 6 Li s + 98 2.115731 6 Li s 10 -2.078509 1 Li s + 150 1.091877 8 H s 43 -1.078248 3 H s + 128 -0.599804 7 Li px 70 -0.595256 5 Li px + 72 -0.593193 5 Li pz 130 -0.586789 7 Li pz - Vector 18 Occ=0.000000D+00 E=-6.969726D-02 - MO Center= -5.5D-04, 5.0D-01, 7.7D-04, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-6.943041D-02 + MO Center= 2.7D-05, 4.7D-01, 2.0D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.730950 5 Li s 131 4.714849 7 Li s - 102 -3.909977 6 Li s 14 -3.868575 1 Li s - 10 -2.028595 1 Li s 98 -2.019065 6 Li s - 69 1.743365 5 Li s 127 1.739007 7 Li s - 75 -0.772871 5 Li py 133 -0.767856 7 Li py + 73 4.578839 5 Li s 131 4.564651 7 Li s + 102 -3.755309 6 Li s 14 -3.728484 1 Li s + 10 -2.055077 1 Li s 98 -2.050711 6 Li s + 69 1.763974 5 Li s 127 1.759817 7 Li s + 75 -0.766516 5 Li py 133 -0.762412 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.502187D-02 - MO Center= -2.8D-02, -5.7D-01, -3.5D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.494406D-02 + MO Center= -2.8D-02, -5.6D-01, -3.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.918603 7 Li py 13 -0.912120 1 Li pz - 71 0.906509 5 Li py 11 0.899028 1 Li px - 101 -0.884421 6 Li pz 99 0.869616 6 Li px - 73 -0.848462 5 Li s 131 0.835128 7 Li s - 72 0.801947 5 Li pz 128 -0.784869 7 Li px + 13 -0.922489 1 Li pz 129 -0.923420 7 Li py + 11 0.909191 1 Li px 71 0.911659 5 Li py + 101 -0.894149 6 Li pz 99 0.879440 6 Li px + 73 -0.864029 5 Li s 131 0.848366 7 Li s + 72 0.806376 5 Li pz 128 -0.789535 7 Li px - Vector 20 Occ=0.000000D+00 E=-5.827214D-02 - MO Center= -2.2D-02, -8.3D-01, 4.8D-02, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-5.818931D-02 + MO Center= -1.3D-02, -8.1D-01, 3.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.642007 1 Li pz 103 1.649136 6 Li px - 105 -1.574938 6 Li pz 13 1.514100 1 Li pz - 15 -1.515277 1 Li px 99 1.513693 6 Li px - 101 -1.473311 6 Li pz 11 -1.424420 1 Li px - 70 -1.057418 5 Li px 72 -1.034756 5 Li pz + 17 1.585047 1 Li pz 103 1.591137 6 Li px + 105 -1.541603 6 Li pz 13 1.519619 1 Li pz + 99 1.519377 6 Li px 101 -1.492580 6 Li pz + 15 -1.482747 1 Li px 11 -1.442207 1 Li px + 70 -1.060256 5 Li px 72 -1.036926 5 Li pz - Vector 21 Occ=0.000000D+00 E=-5.804335D-02 - MO Center= 1.7D-02, -2.4D+00, -7.6D-02, r^2= 3.0D+01 + Vector 21 Occ=0.000000D+00 E=-5.791116D-02 + MO Center= 6.1D-03, -2.4D+00, -6.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.678663 6 Li s 14 6.422785 1 Li s - 12 -1.748385 1 Li py 100 1.678705 6 Li py - 16 -1.534653 1 Li py 104 1.424497 6 Li py - 105 1.370508 6 Li pz 15 1.300699 1 Li px - 103 1.252224 6 Li px 17 1.146535 1 Li pz + 102 -6.652632 6 Li s 14 6.374057 1 Li s + 12 -1.776392 1 Li py 100 1.706303 6 Li py + 16 -1.467955 1 Li py 104 1.354345 6 Li py + 105 1.327436 6 Li pz 15 1.259816 1 Li px + 103 1.239883 6 Li px 17 1.135166 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.605770D-02 - MO Center= 5.6D-02, 5.1D-01, -5.4D-02, r^2= 5.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.565464D-02 + MO Center= 4.8D-02, 6.1D-01, -4.4D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.269210 5 Li s 127 2.249642 7 Li s - 73 1.760743 5 Li s 131 1.753600 7 Li s - 98 -1.731648 6 Li s 102 -1.712113 6 Li s - 10 -1.675884 1 Li s 14 -1.598107 1 Li s - 130 -0.942377 7 Li pz 70 -0.921545 5 Li px + 69 2.431748 5 Li s 127 2.413087 7 Li s + 98 -1.841186 6 Li s 10 -1.782406 1 Li s + 73 1.335892 5 Li s 131 1.339411 7 Li s + 102 -1.297556 6 Li s 14 -1.185703 1 Li s + 130 -0.990263 7 Li pz 70 -0.970223 5 Li px - Vector 23 Occ=0.000000D+00 E=-5.508154D-02 - MO Center= -1.1D-02, 3.6D+00, 1.3D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.463705D-02 + MO Center= -1.1D-03, 3.6D+00, 1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 -0.759297 7 Li py 73 0.744074 5 Li s - 75 0.743912 5 Li py 131 -0.682824 7 Li s - 127 0.650114 7 Li s 69 -0.598262 5 Li s - 129 -0.583202 7 Li py 71 0.566488 5 Li py - 33 -0.322240 2 H s 53 0.307861 4 H s + 73 1.503622 5 Li s 131 -1.471498 7 Li s + 127 0.714820 7 Li s 133 -0.679776 7 Li py + 69 -0.668649 5 Li s 75 0.668998 5 Li py + 129 -0.600584 7 Li py 71 0.585978 5 Li py + 33 -0.345748 2 H s 53 0.332057 4 H s - Vector 24 Occ=0.000000D+00 E=-5.252862D-02 - MO Center= 2.3D-02, -2.2D+00, 8.9D-03, r^2= 4.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.218393D-02 + MO Center= 1.5D-02, -2.3D+00, 1.3D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.668673 1 Li s 73 -15.380662 5 Li s - 102 15.378046 6 Li s 131 -15.341183 7 Li s - 10 4.329476 1 Li s 98 4.237748 6 Li s - 69 -3.233032 5 Li s 127 -3.220457 7 Li s - 75 2.800197 5 Li py 133 2.781861 7 Li py + 14 15.537756 1 Li s 73 -15.298394 5 Li s + 102 15.344541 6 Li s 131 -15.251932 7 Li s + 10 4.317655 1 Li s 98 4.221161 6 Li s + 69 -3.198878 5 Li s 127 -3.185427 7 Li s + 75 2.760877 5 Li py 133 2.742106 7 Li py - Vector 25 Occ=0.000000D+00 E=-4.965772D-02 - MO Center= -4.9D-01, -9.5D-01, -4.8D-01, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-4.936057D-02 + MO Center= -4.5D-01, -9.6D-01, -4.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.821318 1 Li s 102 -4.761385 6 Li s - 150 3.403868 8 H s 43 -3.383500 3 H s - 10 2.755424 1 Li s 98 -2.329727 6 Li s - 15 1.730998 1 Li px 17 1.684555 1 Li pz - 103 1.523728 6 Li px 105 1.513225 6 Li pz + 14 5.001689 1 Li s 102 -3.818245 6 Li s + 150 3.469217 8 H s 43 -3.451478 3 H s + 10 2.973491 1 Li s 98 -2.514757 6 Li s + 15 1.588939 1 Li px 17 1.546094 1 Li pz + 103 1.385350 6 Li px 105 1.376113 6 Li pz - Vector 26 Occ=0.000000D+00 E=-4.794176D-02 - MO Center= 3.6D-01, 3.7D-01, 3.7D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.731096D-02 + MO Center= 3.4D-01, 2.3D-01, 3.4D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.697523 6 Li s 73 -2.345347 5 Li s - 131 -2.266755 7 Li s 98 1.937270 6 Li s - 14 1.908308 1 Li s 10 1.576793 1 Li s - 75 1.150490 5 Li py 133 1.144933 7 Li py - 103 -1.082831 6 Li px 105 -1.080041 6 Li pz + 102 4.196435 6 Li s 73 -3.911195 5 Li s + 131 -3.838698 7 Li s 14 3.586772 1 Li s + 98 2.359275 6 Li s 10 1.994179 1 Li s + 75 1.335232 5 Li py 133 1.328589 7 Li py + 69 -1.243262 5 Li s 127 -1.225373 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.689074D-02 - MO Center= -4.1D-03, 5.5D-01, -1.7D-03, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.627963D-02 + MO Center= -5.0D-03, 5.1D-01, -2.6D-03, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.973503 7 Li px 74 0.957836 5 Li px - 76 0.955784 5 Li pz 134 -0.934449 7 Li pz - 15 -0.333651 1 Li px 103 0.333511 6 Li px - 105 -0.331954 6 Li pz 17 0.325651 1 Li pz - 9 -0.218459 1 Li pz 97 0.218937 6 Li pz + 132 -0.936874 7 Li px 76 0.922594 5 Li pz + 74 0.913500 5 Li px 134 -0.895471 7 Li pz + 15 -0.371520 1 Li px 103 0.368365 6 Li px + 17 0.360370 1 Li pz 105 -0.361767 6 Li pz + 9 -0.224984 1 Li pz 97 0.225119 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.394850D-02 - MO Center= 7.6D-02, -1.7D+00, 5.3D-02, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.362712D-02 + MO Center= 6.1D-02, -1.5D+00, 4.1D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.823102 1 Li s 102 30.503833 6 Li s - 131 -30.422502 7 Li s 73 -30.187365 5 Li s - 10 7.529866 1 Li s 98 7.302985 6 Li s - 104 5.528361 6 Li py 16 5.386753 1 Li py - 127 -4.495367 7 Li s 69 -4.435148 5 Li s + 14 29.641089 1 Li s 102 29.454630 6 Li s + 131 -29.306232 7 Li s 73 -29.079389 5 Li s + 10 7.647119 1 Li s 98 7.439626 6 Li s + 104 5.381432 6 Li py 16 5.239688 1 Li py + 127 -4.608835 7 Li s 69 -4.546199 5 Li s - Vector 29 Occ=0.000000D+00 E=-4.259882D-02 - MO Center= -3.3D-02, -1.7D+00, -3.9D-02, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.202517D-02 + MO Center= -3.5D-02, -1.6D+00, -3.5D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 32.732075 5 Li s 131 -32.767702 7 Li s - 69 7.401446 5 Li s 127 -7.415581 7 Li s - 134 4.246076 7 Li pz 74 -4.184676 5 Li px - 76 4.125015 5 Li pz 132 -4.087146 7 Li px - 33 3.351207 2 H s 53 -3.335522 4 H s + 73 32.159116 5 Li s 131 -32.216354 7 Li s + 69 7.902931 5 Li s 127 -7.922589 7 Li s + 134 4.095572 7 Li pz 74 -4.033440 5 Li px + 76 3.966615 5 Li pz 132 -3.934746 7 Li px + 33 3.467118 2 H s 53 -3.454150 4 H s - Vector 30 Occ=0.000000D+00 E=-4.096037D-02 - MO Center= -4.3D-02, 1.1D+00, -3.6D-02, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.043386D-02 + MO Center= -3.5D-02, 9.7D-01, -3.0D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.087681 6 Li s 14 -12.258972 1 Li s - 150 -6.220687 8 H s 43 5.989489 3 H s - 98 5.526234 6 Li s 10 -4.785437 1 Li s - 100 1.878736 6 Li py 132 -1.579757 7 Li px - 76 -1.535620 5 Li pz 12 -1.521812 1 Li py + 102 11.998451 6 Li s 14 -9.415457 1 Li s + 150 -6.402532 8 H s 43 6.170139 3 H s + 98 5.819586 6 Li s 10 -5.094921 1 Li s + 100 1.906123 6 Li py 12 -1.552415 1 Li py + 132 -1.433101 7 Li px 76 -1.394092 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.844703D-02 - MO Center= 6.5D-02, 1.6D+00, 4.9D-02, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.724116D-02 + MO Center= 6.0D-02, 1.5D+00, 4.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.594776 1 Li s 73 -5.194163 5 Li s - 131 -5.025502 7 Li s 102 4.628718 6 Li s - 98 -3.073238 6 Li s 10 -2.968138 1 Li s - 127 2.218763 7 Li s 69 2.146201 5 Li s - 75 1.420422 5 Li py 133 1.385473 7 Li py + 14 7.459271 1 Li s 73 -7.137724 5 Li s + 131 -7.017902 7 Li s 102 6.734584 6 Li s + 98 -2.772254 6 Li s 10 -2.627010 1 Li s + 127 2.085807 7 Li s 69 2.032581 5 Li s + 75 1.697746 5 Li py 133 1.670365 7 Li py - Vector 32 Occ=0.000000D+00 E=-3.452825D-02 - MO Center= -1.1D-02, -1.0D-01, 2.2D-02, r^2= 5.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.372068D-02 + MO Center= -9.7D-03, -2.8D-01, 1.7D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.907689 7 Li s 73 7.702531 5 Li s - 69 6.872750 5 Li s 127 -6.884141 7 Li s - 133 3.472859 7 Li py 75 -3.429511 5 Li py - 130 1.965472 7 Li pz 70 -1.930697 5 Li px - 72 1.895899 5 Li pz 128 -1.881816 7 Li px + 131 -7.022291 7 Li s 73 6.847566 5 Li s + 69 6.442896 5 Li s 127 -6.463223 7 Li s + 133 3.304407 7 Li py 75 -3.267453 5 Li py + 130 1.831210 7 Li pz 70 -1.796081 5 Li px + 72 1.763643 5 Li pz 128 -1.752560 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.177204D-02 - MO Center= 9.3D-03, 1.1D+00, 1.4D-02, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.093423D-02 + MO Center= 9.3D-03, 1.3D+00, 1.4D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.976242 1 Li s 102 -78.273602 6 Li s - 15 9.021948 1 Li px 17 8.930076 1 Li pz - 103 8.857676 6 Li px 105 8.720002 6 Li pz - 104 -5.903200 6 Li py 16 5.261135 1 Li py - 150 -3.793405 8 H s 43 3.690395 3 H s + 14 80.215442 1 Li s 102 -80.506837 6 Li s + 15 9.273485 1 Li px 17 9.178111 1 Li pz + 103 9.104619 6 Li px 105 8.965384 6 Li pz + 104 -6.001662 6 Li py 16 5.343879 1 Li py + 150 -3.429937 8 H s 43 3.339785 3 H s - Vector 34 Occ=0.000000D+00 E=-2.379895D-02 - MO Center= 7.9D-02, 2.5D+00, 4.4D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.280168D-02 + MO Center= 9.0D-02, 2.3D+00, 2.7D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.900284 1 Li s 73 -15.257937 5 Li s - 102 14.840483 6 Li s 131 -14.855339 7 Li s - 69 4.857760 5 Li s 127 4.829051 7 Li s - 75 3.192021 5 Li py 133 3.066939 7 Li py - 134 2.643543 7 Li pz 74 2.612009 5 Li px + 14 13.472324 1 Li s 73 -12.967245 5 Li s + 102 12.383819 6 Li s 131 -12.232617 7 Li s + 69 4.549514 5 Li s 127 4.420367 7 Li s + 75 2.909728 5 Li py 133 2.679186 7 Li py + 134 2.377258 7 Li pz 74 2.335686 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.321115D-02 - MO Center= -5.5D-02, -1.6D+00, -6.5D-02, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.223955D-02 + MO Center= -8.4D-02, -8.4D-01, -2.7D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.680650 7 Li s 73 8.392270 5 Li s - 127 5.351122 7 Li s 69 -5.251431 5 Li s - 133 4.951896 7 Li py 75 -4.881269 5 Li py - 17 3.859644 1 Li pz 15 -3.743655 1 Li px - 105 3.661925 6 Li pz 103 -3.577625 6 Li px + 131 -22.174313 7 Li s 73 21.766019 5 Li s + 133 6.553258 7 Li py 75 -6.466967 5 Li py + 127 5.356032 7 Li s 69 -5.187134 5 Li s + 17 4.779312 1 Li pz 15 -4.681406 1 Li px + 105 4.411332 6 Li pz 103 -4.324234 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.246406D-02 - MO Center= 1.9D-01, -1.4D-02, 1.8D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.159781D-02 + MO Center= 3.0D-02, -1.1D-02, 2.5D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -6.671044 1 Li pz 15 6.155889 1 Li px - 103 -6.075911 6 Li px 105 5.728945 6 Li pz - 74 5.340655 5 Li px 134 -5.074262 7 Li pz - 73 -4.593068 5 Li s 131 4.448269 7 Li s - 76 3.861896 5 Li pz 132 -3.757817 7 Li px + 103 -6.406068 6 Li px 105 6.289779 6 Li pz + 17 -6.188211 1 Li pz 15 5.850762 1 Li px + 76 4.563428 5 Li pz 132 -4.573038 7 Li px + 74 4.534496 5 Li px 134 -4.404804 7 Li pz + 101 -1.167319 6 Li pz 99 1.142351 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.237616D-02 - MO Center= -1.2D-01, 3.5D+00, -8.8D-02, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.118822D-02 + MO Center= 8.3D-02, 2.9D+00, 3.1D-02, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.916803 5 Li s 131 -51.661174 7 Li s - 132 -7.740445 7 Li px 76 7.626802 5 Li pz - 74 -7.125433 5 Li px 134 7.026329 7 Li pz - 75 -6.643358 5 Li py 133 6.545845 7 Li py - 105 4.369022 6 Li pz 103 -3.942589 6 Li px + 73 48.264057 5 Li s 131 -47.584826 7 Li s + 74 -7.849621 5 Li px 134 7.622563 7 Li pz + 132 -7.582587 7 Li px 76 7.465705 5 Li pz + 75 -5.135873 5 Li py 133 4.972578 7 Li py + 105 2.749678 6 Li pz 17 2.700164 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.223605D-02 - MO Center= -1.5D-02, -1.5D+00, -1.7D-02, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.109882D-02 + MO Center= -1.6D-02, -1.5D+00, -1.6D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.912015 6 Li s 14 13.283703 1 Li s - 16 -7.422625 1 Li py 104 6.957645 6 Li py - 15 5.381603 1 Li px 105 5.395574 6 Li pz - 103 5.299573 6 Li px 17 4.636572 1 Li pz - 134 -3.646722 7 Li pz 76 -3.287111 5 Li pz + 102 -15.654982 6 Li s 14 14.502032 1 Li s + 16 -7.383423 1 Li py 104 6.819271 6 Li py + 103 5.577960 6 Li px 105 5.508049 6 Li pz + 15 5.406886 1 Li px 17 4.925972 1 Li pz + 134 -3.629422 7 Li pz 76 -3.364637 5 Li pz - Vector 39 Occ=0.000000D+00 E=-2.101309D-02 - MO Center= -1.0D-01, -2.1D+00, -7.0D-02, r^2= 8.0D+01 + Vector 39 Occ=0.000000D+00 E=-2.024940D-02 + MO Center= -1.1D-01, -1.8D+00, -5.0D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.815645 1 Li s 131 -44.932856 7 Li s - 73 -44.142346 5 Li s 102 43.043357 6 Li s - 104 7.829038 6 Li py 16 7.568831 1 Li py - 133 6.192844 7 Li py 75 6.158687 5 Li py - 98 -5.658838 6 Li s 10 -5.345962 1 Li s + 14 47.232388 1 Li s 131 -46.338211 7 Li s + 73 -45.261351 5 Li s 102 44.210138 6 Li s + 104 8.032950 6 Li py 16 7.705092 1 Li py + 133 6.438746 7 Li py 75 6.374791 5 Li py + 98 -5.568836 6 Li s 10 -5.232144 1 Li s - Vector 40 Occ=0.000000D+00 E=-1.521239D-02 - MO Center= -1.5D-02, -5.2D-01, -1.0D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.496088D-02 + MO Center= -1.0D-02, -4.9D-01, -4.5D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 110.927154 1 Li s 102 -111.386711 6 Li s - 10 17.443843 1 Li s 98 -17.240849 6 Li s - 15 13.719699 1 Li px 17 13.511970 1 Li pz - 103 13.475486 6 Li px 105 13.251222 6 Li pz - 104 -7.726149 6 Li py 16 6.669544 1 Li py + 102 -110.085345 6 Li s 14 109.406045 1 Li s + 10 17.398496 1 Li s 98 -17.190077 6 Li s + 15 13.517439 1 Li px 17 13.307418 1 Li pz + 103 13.288064 6 Li px 105 13.069001 6 Li pz + 104 -7.735068 6 Li py 16 6.658518 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.598222D-03 - MO Center= -4.2D-02, -1.8D+00, -4.6D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-6.922148D-03 + MO Center= -4.6D-02, -1.9D+00, -4.9D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.397983 6 Li s 73 -22.986448 5 Li s - 131 -23.099673 7 Li s 14 20.211231 1 Li s - 69 -6.055429 5 Li s 127 -6.081247 7 Li s - 75 4.048706 5 Li py 133 4.052444 7 Li py - 98 3.476886 6 Li s 104 3.149283 6 Li py + 102 25.543737 6 Li s 131 -22.400404 7 Li s + 73 -22.277135 5 Li s 14 19.671671 1 Li s + 69 -6.165161 5 Li s 127 -6.191411 7 Li s + 75 3.950451 5 Li py 133 3.956008 7 Li py + 98 3.545429 6 Li s 104 3.018043 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.046677D-03 - MO Center= -2.6D-03, -4.3D-01, -7.3D-03, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-5.579794D-04 + MO Center= -2.0D-03, -4.3D-01, -6.9D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.304772 6 Li pz 15 1.288044 1 Li px - 17 -1.269858 1 Li pz 103 -1.266525 6 Li px - 13 1.018804 1 Li pz 99 1.016075 6 Li px - 101 -1.020638 6 Li pz 11 -0.995243 1 Li px - 128 -0.637667 7 Li px 72 0.627869 5 Li pz + 105 1.311582 6 Li pz 15 1.295251 1 Li px + 17 -1.275557 1 Li pz 103 -1.273680 6 Li px + 13 1.019037 1 Li pz 99 1.017479 6 Li px + 101 -1.021744 6 Li pz 11 -0.995490 1 Li px + 128 -0.636145 7 Li px 72 0.625883 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.905733D-03 - MO Center= -3.2D-02, 9.3D-01, -4.5D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.384173D-03 + MO Center= -3.9D-02, 9.5D-01, -5.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.358060 1 Li s 73 -25.310660 5 Li s - 131 -24.898315 7 Li s 102 23.036403 6 Li s - 75 3.827392 5 Li py 133 3.773149 7 Li py - 16 3.522330 1 Li py 104 3.319647 6 Li py - 10 2.546698 1 Li s 74 2.505025 5 Li px + 14 26.563831 1 Li s 73 -25.192787 5 Li s + 131 -24.795027 7 Li s 102 22.564196 6 Li s + 75 3.822368 5 Li py 133 3.769865 7 Li py + 16 3.513637 1 Li py 104 3.260589 6 Li py + 10 2.740345 1 Li s 74 2.506758 5 Li px - Vector 44 Occ=0.000000D+00 E= 5.139287D-03 - MO Center= 5.6D-02, -6.6D-01, 5.3D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.424530D-03 + MO Center= 6.7D-02, -6.5D-01, 6.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.257592 1 Li s 102 -57.452790 6 Li s - 10 22.559861 1 Li s 98 -22.597439 6 Li s - 11 6.178879 1 Li px 13 6.129748 1 Li pz - 99 6.153664 6 Li px 101 6.075801 6 Li pz - 15 5.648370 1 Li px 17 5.632368 1 Li pz + 102 -56.739624 6 Li s 14 56.310763 1 Li s + 10 22.657419 1 Li s 98 -22.713516 6 Li s + 11 6.186278 1 Li px 99 6.168593 6 Li px + 13 6.136708 1 Li pz 101 6.090217 6 Li pz + 15 5.527027 1 Li px 17 5.512569 1 Li pz - Vector 45 Occ=0.000000D+00 E= 8.914927D-03 - MO Center= 2.9D-04, 8.7D-01, 3.8D-03, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 9.336568D-03 + MO Center= -6.3D-04, 8.6D-01, 3.6D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.537681 7 Li s 73 43.030275 5 Li s - 134 6.123740 7 Li pz 74 -6.021816 5 Li px - 76 5.952787 5 Li pz 132 -5.960077 7 Li px - 33 -4.503351 2 H s 53 4.524892 4 H s - 75 -3.271207 5 Li py 133 3.286026 7 Li py + 131 -43.574636 7 Li s 73 43.083141 5 Li s + 134 6.153301 7 Li pz 74 -6.051286 5 Li px + 76 5.984504 5 Li pz 132 -5.989292 7 Li px + 33 -4.544816 2 H s 53 4.562079 4 H s + 75 -3.241371 5 Li py 133 3.254455 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.104876D-02 - MO Center= 3.4D-03, -3.2D-01, -2.0D-03, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.128726D-02 + MO Center= 4.9D-03, -2.9D-01, -7.3D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.067717 6 Li s 69 -15.244721 5 Li s - 127 -15.304847 7 Li s 14 14.849855 1 Li s - 131 -14.141030 7 Li s 73 -14.022736 5 Li s - 98 5.791972 6 Li s 33 5.481435 2 H s - 53 5.476034 4 H s 10 5.293891 1 Li s + 102 15.998979 6 Li s 69 -15.264948 5 Li s + 127 -15.324876 7 Li s 14 14.760984 1 Li s + 131 -14.080506 7 Li s 73 -13.943479 5 Li s + 98 5.855610 6 Li s 33 5.473511 2 H s + 53 5.470525 4 H s 10 5.338266 1 Li s - Vector 47 Occ=0.000000D+00 E= 2.060412D-02 - MO Center= 3.6D-02, 8.2D-01, 5.4D-03, r^2= 3.0D+01 + Vector 47 Occ=0.000000D+00 E= 2.090363D-02 + MO Center= 3.6D-02, 8.1D-01, 5.1D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.354940 5 Li s 131 -19.288691 7 Li s - 69 5.854979 5 Li s 127 -5.806340 7 Li s - 75 -4.009505 5 Li py 133 3.990904 7 Li py - 33 -3.308981 2 H s 53 3.300421 4 H s - 72 2.875532 5 Li pz 130 2.833928 7 Li pz + 73 18.750749 5 Li s 131 -18.683915 7 Li s + 69 5.915782 5 Li s 127 -5.867713 7 Li s + 75 -3.985952 5 Li py 133 3.968230 7 Li py + 33 -3.307780 2 H s 53 3.298554 4 H s + 72 2.879695 5 Li pz 130 2.838128 7 Li pz - Vector 48 Occ=0.000000D+00 E= 2.670664D-02 - MO Center= -7.4D-02, -2.3D-01, -4.3D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.705912D-02 + MO Center= -7.9D-02, -2.6D-01, -5.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.058708 1 Li s 131 -18.091158 7 Li s - 73 -17.610175 5 Li s 102 15.992971 6 Li s - 10 -7.105107 1 Li s 98 -5.823854 6 Li s - 16 3.321876 1 Li py 104 3.095124 6 Li py - 69 2.878514 5 Li s 127 2.872207 7 Li s + 14 21.882205 1 Li s 131 -18.674355 7 Li s + 73 -18.098702 5 Li s 102 16.245643 6 Li s + 10 -7.274454 1 Li s 98 -5.871369 6 Li s + 16 3.420900 1 Li py 104 3.158863 6 Li py + 127 3.029570 7 Li s 69 3.010783 5 Li s - Vector 49 Occ=0.000000D+00 E= 2.797399D-02 - MO Center= -2.3D-02, -5.8D-01, -1.2D-02, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.812169D-02 + MO Center= -2.4D-02, -5.7D-01, -1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 32.548463 5 Li s 131 -32.589966 7 Li s - 127 7.718519 7 Li s 69 -7.678042 5 Li s - 75 -4.202037 5 Li py 133 4.173896 7 Li py - 33 4.016191 2 H s 53 -4.010705 4 H s - 134 3.742433 7 Li pz 74 -3.703642 5 Li px + 73 33.343080 5 Li s 131 -33.330315 7 Li s + 69 -7.637636 5 Li s 127 7.666880 7 Li s + 75 -4.298961 5 Li py 133 4.262097 7 Li py + 33 3.956569 2 H s 53 -3.947603 4 H s + 134 3.831488 7 Li pz 74 -3.796164 5 Li px - Vector 50 Occ=0.000000D+00 E= 2.873372D-02 - MO Center= 5.5D-02, -4.0D-01, 5.2D-02, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.888127D-02 + MO Center= 6.1D-02, -4.0D-01, 5.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -79.015620 6 Li s 14 77.281944 1 Li s - 98 18.991326 6 Li s 10 -18.436542 1 Li s - 15 8.705378 1 Li px 17 8.666235 1 Li pz - 103 8.692912 6 Li px 105 8.602676 6 Li pz - 104 -5.637588 6 Li py 16 4.749811 1 Li py + 102 -79.640677 6 Li s 14 77.745909 1 Li s + 98 18.893847 6 Li s 10 -18.288158 1 Li s + 15 8.748764 1 Li px 17 8.710347 1 Li pz + 103 8.748497 6 Li px 105 8.657461 6 Li pz + 104 -5.700881 6 Li py 16 4.782493 1 Li py - Vector 51 Occ=0.000000D+00 E= 4.187390D-02 - MO Center= 2.1D-02, 1.0D+00, 2.5D-02, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 4.204938D-02 + MO Center= 2.1D-02, 9.9D-01, 2.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.934876 1 Li s 73 -21.349650 5 Li s - 131 -21.347029 7 Li s 102 20.397896 6 Li s - 69 18.387489 5 Li s 127 18.469679 7 Li s - 10 -14.178865 1 Li s 98 -13.738337 6 Li s - 43 -10.277181 3 H s 150 -9.602880 8 H s + 14 21.554742 1 Li s 73 -20.977263 5 Li s + 131 -20.975394 7 Li s 102 20.009748 6 Li s + 69 18.096226 5 Li s 127 18.177360 7 Li s + 10 -13.974490 1 Li s 98 -13.534576 6 Li s + 43 -10.183831 3 H s 150 -9.517112 8 H s - Vector 52 Occ=0.000000D+00 E= 4.757196D-02 - MO Center= -1.9D-02, -3.5D-01, -1.5D-02, r^2= 2.5D+01 + Vector 52 Occ=0.000000D+00 E= 4.769525D-02 + MO Center= -1.9D-02, -3.0D-01, -1.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.219543 6 Li s 131 -19.945586 7 Li s - 73 -19.842779 5 Li s 14 18.990329 1 Li s - 127 12.050885 7 Li s 69 11.981511 5 Li s - 98 -6.777287 6 Li s 10 -6.377304 1 Li s - 33 -5.644996 2 H s 53 -5.631333 4 H s + 102 21.763829 6 Li s 131 -20.504908 7 Li s + 73 -20.398810 5 Li s 14 19.545642 1 Li s + 127 12.458865 7 Li s 69 12.387192 5 Li s + 98 -7.060161 6 Li s 10 -6.665379 1 Li s + 33 -5.540583 2 H s 53 -5.527597 4 H s - Vector 53 Occ=0.000000D+00 E= 5.060545D-02 - MO Center= 1.1D-02, 4.0D-01, -3.8D-02, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 5.068277D-02 + MO Center= 1.2D-02, 4.1D-01, -3.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.002980 1 Li s 102 -31.653174 6 Li s - 43 6.390549 3 H s 150 -6.409336 8 H s - 98 4.790427 6 Li s 10 -4.656905 1 Li s - 15 4.610186 1 Li px 17 4.622461 1 Li pz - 103 4.508393 6 Li px 105 4.338593 6 Li pz + 14 32.754217 1 Li s 102 -31.334465 6 Li s + 150 -6.423199 8 H s 43 6.380706 3 H s + 98 4.743005 6 Li s 10 -4.637164 1 Li s + 15 4.586649 1 Li px 17 4.598966 1 Li pz + 103 4.480533 6 Li px 105 4.311206 6 Li pz - Vector 54 Occ=0.000000D+00 E= 5.543602D-02 - MO Center= -2.8D-02, 3.3D-01, 2.6D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.555631D-02 + MO Center= -2.8D-02, 3.4D-01, 2.6D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.605069 6 Li pz 15 2.503406 1 Li px - 103 -2.448961 6 Li px 17 -2.433398 1 Li pz - 101 -2.170853 6 Li pz 11 -2.134700 1 Li px - 13 2.113590 1 Li pz 99 2.095408 6 Li px - 132 -1.989080 7 Li px 76 1.963691 5 Li pz + 105 2.628644 6 Li pz 15 2.526027 1 Li px + 103 -2.475382 6 Li px 17 -2.459282 1 Li pz + 101 -2.172910 6 Li pz 11 -2.136819 1 Li px + 13 2.116249 1 Li pz 99 2.097982 6 Li px + 132 -2.009717 7 Li px 76 1.982911 5 Li pz - Vector 55 Occ=0.000000D+00 E= 6.429660D-02 - MO Center= -1.7D-02, -1.2D+00, -2.0D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.442898D-02 + MO Center= -1.6D-02, -1.2D+00, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -3.230748 1 Li py 12 3.137062 1 Li py - 104 3.101011 6 Li py 100 -3.034868 6 Li py - 150 1.532204 8 H s 103 1.472205 6 Li px - 105 1.471791 6 Li pz 43 -1.454267 3 H s - 99 -1.392039 6 Li px 101 -1.379423 6 Li pz + 16 -3.266288 1 Li py 12 3.142319 1 Li py + 104 3.134968 6 Li py 100 -3.039331 6 Li py + 150 1.533563 8 H s 103 1.495964 6 Li px + 105 1.495075 6 Li pz 43 -1.452520 3 H s + 15 1.389235 1 Li px 99 -1.395287 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.634193D-02 - MO Center= -1.3D-02, -5.3D-01, -1.1D-02, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.642452D-02 + MO Center= -1.3D-02, -5.2D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.019847 7 Li s 69 6.909478 5 Li s - 131 -3.030814 7 Li s 73 2.969554 5 Li s - 71 -2.791780 5 Li py 129 2.802427 7 Li py - 13 1.800866 1 Li pz 101 1.790639 6 Li pz - 11 -1.733363 1 Li px 99 -1.737916 6 Li px + 127 -7.051922 7 Li s 69 6.941663 5 Li s + 131 -2.929519 7 Li s 73 2.868921 5 Li s + 71 -2.803735 5 Li py 129 2.814389 7 Li py + 13 1.801130 1 Li pz 101 1.790947 6 Li pz + 11 -1.732726 1 Li px 99 -1.737278 6 Li px - Vector 57 Occ=0.000000D+00 E= 7.838292D-02 + Vector 57 Occ=0.000000D+00 E= 7.853115D-02 MO Center= 2.2D-03, -1.3D-01, -4.3D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.143162 7 Li s 73 19.992420 5 Li s - 53 4.275462 4 H s 33 -4.233736 2 H s - 69 -4.119582 5 Li s 127 4.090555 7 Li s - 134 3.117587 7 Li pz 74 -3.050746 5 Li px - 76 2.990739 5 Li pz 132 -2.970779 7 Li px + 131 -20.323008 7 Li s 73 20.169588 5 Li s + 53 4.278894 4 H s 33 -4.236775 2 H s + 69 -4.078099 5 Li s 127 4.048290 7 Li s + 134 3.152178 7 Li pz 74 -3.084425 5 Li px + 76 3.024085 5 Li pz 132 -3.003911 7 Li px - Vector 58 Occ=0.000000D+00 E= 8.836096D-02 - MO Center= 1.6D-02, 9.9D-02, 1.8D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 8.839976D-02 + MO Center= 1.5D-02, 1.0D-01, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.241951 5 Li s 127 -10.268301 7 Li s - 14 9.718947 1 Li s 73 -9.088497 5 Li s - 102 9.116885 6 Li s 131 -9.033047 7 Li s - 33 6.792254 2 H s 53 6.780987 4 H s - 43 5.930185 3 H s 150 5.745413 8 H s + 69 -10.206384 5 Li s 127 -10.232541 7 Li s + 14 9.779799 1 Li s 73 -9.154099 5 Li s + 102 9.185512 6 Li s 131 -9.097334 7 Li s + 33 6.794166 2 H s 53 6.782586 4 H s + 43 5.907306 3 H s 150 5.723094 8 H s - Vector 59 Occ=0.000000D+00 E= 9.756518D-02 - MO Center= -9.5D-03, 2.0D-02, -6.7D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 9.771289D-02 + MO Center= -9.3D-03, 2.2D-02, -6.5D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.547854 1 Li s 102 -55.794379 6 Li s - 10 16.834680 1 Li s 98 -16.849991 6 Li s - 15 6.371829 1 Li px 17 6.294879 1 Li pz - 103 6.273444 6 Li px 105 6.168980 6 Li pz - 11 4.626317 1 Li px 13 4.571217 1 Li pz + 14 55.606381 1 Li s 102 -55.845857 6 Li s + 10 16.873380 1 Li s 98 -16.888832 6 Li s + 15 6.376051 1 Li px 17 6.298996 1 Li pz + 103 6.276608 6 Li px 105 6.171950 6 Li pz + 11 4.635814 1 Li px 13 4.580415 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.179417D-01 + Vector 60 Occ=0.000000D+00 E= 1.180660D-01 MO Center= -1.0D-02, -1.1D-01, -4.9D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.884151 6 Li s 131 -9.232963 7 Li s - 73 -9.131636 5 Li s 14 8.886294 1 Li s - 127 -7.333391 7 Li s 69 -7.292426 5 Li s - 123 3.919077 7 Li s 65 3.885833 5 Li s - 98 3.435127 6 Li s 10 3.114776 1 Li s + 102 9.889278 6 Li s 131 -9.239391 7 Li s + 73 -9.138433 5 Li s 14 8.894877 1 Li s + 127 -7.353838 7 Li s 69 -7.312728 5 Li s + 123 3.911506 7 Li s 65 3.878292 5 Li s + 98 3.442206 6 Li s 10 3.122767 1 Li s - Vector 61 Occ=0.000000D+00 E= 1.454913D-01 - MO Center= -7.0D-03, -5.8D-01, -9.8D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.455428D-01 + MO Center= -7.0D-03, -5.9D-01, -9.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -6.824239 5 Li s 127 -6.854717 7 Li s - 102 6.692600 6 Li s 14 6.624988 1 Li s - 73 -6.426767 5 Li s 131 -6.452221 7 Li s - 98 6.389314 6 Li s 10 6.273792 1 Li s - 100 2.841075 6 Li py 12 2.700987 1 Li py + 69 -6.842646 5 Li s 127 -6.873204 7 Li s + 102 6.730347 6 Li s 14 6.665339 1 Li s + 73 -6.464393 5 Li s 131 -6.490325 7 Li s + 98 6.398163 6 Li s 10 6.282642 1 Li s + 100 2.847548 6 Li py 12 2.707429 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.621123D-01 + Vector 62 Occ=0.000000D+00 E= 1.621141D-01 MO Center= 1.0D-02, 4.8D-01, 3.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.977252 5 Li dxy 142 -0.955599 7 Li dxy - 145 -0.958529 7 Li dyz 87 0.940298 5 Li dyz - 97 -0.568178 6 Li pz 7 -0.549753 1 Li px - 9 0.539253 1 Li pz 95 0.537205 6 Li px - 88 0.356223 5 Li dzz 141 -0.351059 7 Li dxx + 84 0.977185 5 Li dxy 142 -0.955532 7 Li dxy + 145 -0.958474 7 Li dyz 87 0.940224 5 Li dyz + 97 -0.568064 6 Li pz 7 -0.549648 1 Li px + 9 0.539202 1 Li pz 95 0.537141 6 Li px + 88 0.356320 5 Li dzz 141 -0.351154 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.765082D-01 + Vector 63 Occ=0.000000D+00 E= 1.765111D-01 MO Center= 1.1D-02, 5.2D-01, 5.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.742760 5 Li s 131 -3.727356 7 Li s - 33 -2.931454 2 H s 53 2.945540 4 H s - 32 -0.894099 2 H s 52 0.896236 4 H s - 86 -0.829574 5 Li dyy 144 0.828731 7 Li dyy - 65 -0.694395 5 Li s 123 0.668080 7 Li s + 73 3.750077 5 Li s 131 -3.734496 7 Li s + 33 -2.930951 2 H s 53 2.945013 4 H s + 32 -0.894042 2 H s 52 0.896162 4 H s + 86 -0.829381 5 Li dyy 144 0.828547 7 Li dyy + 65 -0.693528 5 Li s 123 0.667284 7 Li s - Vector 64 Occ=0.000000D+00 E= 1.884578D-01 - MO Center= -3.2D-02, -5.5D-01, -5.0D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.884899D-01 + MO Center= -2.7D-02, -5.3D-01, -4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.919212 1 Li s 102 -29.788991 6 Li s - 6 -5.921750 1 Li s 94 5.929111 6 Li s - 7 -4.721851 1 Li px 97 -4.636098 6 Li pz - 95 -3.984383 6 Li px 9 -3.899839 1 Li pz - 17 3.256708 1 Li pz 103 3.211032 6 Li px + 14 27.973622 1 Li s 102 -27.839409 6 Li s + 6 -5.523899 1 Li s 94 5.526334 6 Li s + 7 -4.556171 1 Li px 97 -4.473719 6 Li pz + 95 -3.565890 6 Li px 9 -3.483637 1 Li pz + 17 3.093591 1 Li pz 103 3.047462 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.885465D-01 - MO Center= -3.2D-02, -3.7D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.885609D-01 + MO Center= -3.6D-02, -4.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.949637 1 Li s 102 -11.981529 6 Li s - 9 -2.650456 1 Li pz 95 -2.663329 6 Li px - 94 2.395056 6 Li s 6 -2.356767 1 Li s - 15 1.567918 1 Li px 105 1.515316 6 Li pz - 99 1.056718 6 Li px 13 1.051418 1 Li pz + 14 16.027867 1 Li s 102 -16.040804 6 Li s + 94 3.195169 6 Li s 95 -3.190631 6 Li px + 6 -3.156047 1 Li s 9 -3.165960 1 Li pz + 15 1.979762 1 Li px 105 1.910331 6 Li pz + 7 -1.450415 1 Li px 97 -1.425475 6 Li pz - Vector 66 Occ=0.000000D+00 E= 1.997599D-01 + Vector 66 Occ=0.000000D+00 E= 1.998337D-01 MO Center= 2.9D-02, 1.4D-01, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.583615 6 Li s 73 -9.499038 5 Li s - 131 -9.542173 7 Li s 14 8.037934 1 Li s - 123 5.796107 7 Li s 65 5.766606 5 Li s - 127 4.799199 7 Li s 69 4.762214 5 Li s - 43 -3.834106 3 H s 126 -3.561215 7 Li pz + 102 10.623592 6 Li s 73 -9.536484 5 Li s + 131 -9.578498 7 Li s 14 8.071692 1 Li s + 123 5.790317 7 Li s 65 5.761029 5 Li s + 127 4.782429 7 Li s 69 4.745281 5 Li s + 43 -3.831788 3 H s 126 -3.556188 7 Li pz - Vector 67 Occ=0.000000D+00 E= 2.057388D-01 + Vector 67 Occ=0.000000D+00 E= 2.057511D-01 MO Center= 9.9D-03, -1.9D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.040165 7 Li s 73 5.815505 5 Li s - 33 -3.671880 2 H s 53 3.654697 4 H s - 69 0.988771 5 Li s 123 0.921556 7 Li s - 127 -0.887903 7 Li s 134 0.868031 7 Li pz - 132 -0.846991 7 Li px 76 0.838540 5 Li pz + 131 -6.046880 7 Li s 73 5.819953 5 Li s + 33 -3.672391 2 H s 53 3.655121 4 H s + 69 0.989398 5 Li s 123 0.919502 7 Li s + 127 -0.888230 7 Li s 134 0.869364 7 Li pz + 132 -0.848350 7 Li px 76 0.839700 5 Li pz - Vector 68 Occ=0.000000D+00 E= 2.152871D-01 - MO Center= -3.5D-01, -8.6D-01, -3.4D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.153293D-01 + MO Center= -3.5D-01, -8.6D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.975746 1 Li s 102 -31.242821 6 Li s - 6 -9.650969 1 Li s 94 7.167463 6 Li s - 7 -6.604708 1 Li px 9 -6.528127 1 Li pz - 95 -4.790506 6 Li px 97 -4.702247 6 Li pz - 10 -4.591986 1 Li s 15 3.830343 1 Li px + 14 37.085055 1 Li s 102 -31.269925 6 Li s + 6 -9.661475 1 Li s 94 7.155959 6 Li s + 7 -6.612064 1 Li px 9 -6.535560 1 Li pz + 95 -4.782884 6 Li px 97 -4.694932 6 Li pz + 10 -4.592607 1 Li s 15 3.838983 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.166892D-01 - MO Center= 3.3D-01, -4.1D-01, 3.3D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.167188D-01 + MO Center= 3.3D-01, -4.2D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.503978 6 Li s 131 -7.185112 7 Li s - 69 7.115590 5 Li s 98 -7.062861 6 Li s - 127 7.094917 7 Li s 73 -6.967952 5 Li s - 94 -6.210476 6 Li s 14 -5.526563 1 Li s - 10 -5.356404 1 Li s 32 4.643700 2 H s + 102 19.686561 6 Li s 131 -7.222460 7 Li s + 69 7.111168 5 Li s 98 -7.056907 6 Li s + 127 7.090475 7 Li s 73 -7.004286 5 Li s + 94 -6.239866 6 Li s 14 -5.635765 1 Li s + 10 -5.349333 1 Li s 32 4.634467 2 H s - Vector 70 Occ=0.000000D+00 E= 2.293499D-01 - MO Center= 2.0D-02, 6.3D-01, 7.0D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.293955D-01 + MO Center= 2.0D-02, 6.3D-01, 6.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.785665 5 Li s 131 -9.799615 7 Li s - 127 -5.602668 7 Li s 69 5.555977 5 Li s - 52 -2.060733 4 H s 32 2.019757 2 H s - 130 2.021126 7 Li pz 72 2.008333 5 Li pz - 70 -1.978282 5 Li px 128 -1.982781 7 Li px + 73 9.777385 5 Li s 131 -9.791263 7 Li s + 127 -5.609256 7 Li s 69 5.562775 5 Li s + 52 -2.059900 4 H s 32 2.018995 2 H s + 130 2.023086 7 Li pz 72 2.010363 5 Li pz + 70 -1.980244 5 Li px 128 -1.984760 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.411172D-01 + Vector 71 Occ=0.000000D+00 E= 2.411323D-01 MO Center= -3.8D-03, 1.3D-01, 2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.468497 5 Li s 127 6.458547 7 Li s - 10 -3.079036 1 Li s 98 -2.920637 6 Li s - 43 -2.726056 3 H s 150 -2.521550 8 H s - 102 -2.275837 6 Li s 14 -2.246590 1 Li s - 131 2.054037 7 Li s 73 2.014454 5 Li s + 69 6.466820 5 Li s 127 6.456831 7 Li s + 10 -3.077975 1 Li s 98 -2.919660 6 Li s + 43 -2.724492 3 H s 150 -2.520168 8 H s + 102 -2.285932 6 Li s 14 -2.256586 1 Li s + 131 2.063996 7 Li s 73 2.024375 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.437043D-01 + Vector 72 Occ=0.000000D+00 E= 2.437200D-01 MO Center= -1.0D-02, -5.6D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.139458 1 Li dxx 29 -1.138130 1 Li dzz - 112 1.107107 6 Li dxx 117 -1.109098 6 Li dzz - 141 0.517906 7 Li dxx 83 0.503100 5 Li dxx - 88 -0.488011 5 Li dzz 146 -0.464364 7 Li dzz - 9 -0.416696 1 Li pz 131 -0.407629 7 Li s + 24 1.139328 1 Li dxx 29 -1.138038 1 Li dzz + 112 1.106987 6 Li dxx 117 -1.109009 6 Li dzz + 141 0.518098 7 Li dxx 83 0.503303 5 Li dxx + 88 -0.488167 5 Li dzz 146 -0.464532 7 Li dzz + 9 -0.416337 1 Li pz 131 -0.408211 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.499895D-01 - MO Center= -1.3D-02, 8.3D-02, -3.2D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.500181D-01 + MO Center= -1.3D-02, 8.3D-02, -3.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.163263 1 Li s 131 -5.986454 7 Li s - 73 -5.918164 5 Li s 102 5.265875 6 Li s - 127 4.712877 7 Li s 69 4.646169 5 Li s - 123 4.271010 7 Li s 65 4.232339 5 Li s - 53 -3.222413 4 H s 33 -3.198488 2 H s + 14 6.204872 1 Li s 131 -6.026297 7 Li s + 73 -5.956821 5 Li s 102 5.301987 6 Li s + 127 4.718994 7 Li s 69 4.652048 5 Li s + 123 4.277614 7 Li s 65 4.238707 5 Li s + 53 -3.221727 4 H s 33 -3.197754 2 H s - Vector 74 Occ=0.000000D+00 E= 2.619401D-01 + Vector 74 Occ=0.000000D+00 E= 2.619483D-01 MO Center= 1.1D-02, 1.9D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.074312 6 Li s 14 14.646569 1 Li s - 94 3.250964 6 Li s 6 -3.049523 1 Li s - 43 -2.819784 3 H s 150 2.790732 8 H s - 97 -2.698769 6 Li pz 95 -2.627115 6 Li px - 9 -2.602784 1 Li pz 7 -2.529458 1 Li px + 102 -15.111755 6 Li s 14 14.681932 1 Li s + 94 3.255691 6 Li s 6 -3.053922 1 Li s + 43 -2.819607 3 H s 150 2.790350 8 H s + 97 -2.699300 6 Li pz 95 -2.632316 6 Li px + 9 -2.603187 1 Li pz 7 -2.534428 1 Li px - Vector 75 Occ=0.000000D+00 E= 2.634136D-01 - MO Center= 1.0D-02, 5.5D-01, -9.0D-04, r^2= 1.9D+01 + Vector 75 Occ=0.000000D+00 E= 2.634881D-01 + MO Center= 1.0D-02, 5.5D-01, -9.2D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.691511 5 Li s 131 -19.743812 7 Li s - 65 -5.138514 5 Li s 123 5.102216 7 Li s - 67 4.954464 5 Li py 125 -4.932370 7 Li py - 66 3.772415 5 Li px 126 -3.785124 7 Li pz - 68 -3.671622 5 Li pz 124 3.613761 7 Li px + 73 19.756208 5 Li s 131 -19.807672 7 Li s + 65 -5.140154 5 Li s 123 5.103535 7 Li s + 67 4.955818 5 Li py 125 -4.933617 7 Li py + 66 3.773108 5 Li px 126 -3.786080 7 Li pz + 68 -3.672815 5 Li pz 124 3.614197 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.942939D-01 + Vector 76 Occ=0.000000D+00 E= 2.942958D-01 MO Center= -6.5D-03, -2.3D-01, -4.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.769607 6 Li s 14 -10.410293 1 Li s - 98 -9.934570 6 Li s 10 9.801684 1 Li s - 149 4.111698 8 H s 42 -3.704652 3 H s - 6 2.374347 1 Li s 94 -2.264481 6 Li s - 96 -2.104380 6 Li py 113 2.062715 6 Li dxy + 102 10.781117 6 Li s 14 -10.422194 1 Li s + 98 -9.933630 6 Li s 10 9.800848 1 Li s + 149 4.111308 8 H s 42 -3.704859 3 H s + 6 2.375320 1 Li s 94 -2.265505 6 Li s + 96 -2.104407 6 Li py 113 2.062760 6 Li dxy - Vector 77 Occ=0.000000D+00 E= 3.145366D-01 - MO Center= 1.5D-03, -9.2D-02, -1.2D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.145592D-01 + MO Center= 1.5D-03, -9.3D-02, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.059071 2 H s 52 -8.077505 4 H s - 67 -2.914771 5 Li py 125 2.898201 7 Li py - 97 -2.161047 6 Li pz 9 -2.120555 1 Li pz - 95 2.115712 6 Li px 7 2.085300 1 Li px - 123 -1.787303 7 Li s 65 1.773671 5 Li s + 32 8.059378 2 H s 52 -8.077804 4 H s + 67 -2.915153 5 Li py 125 2.898545 7 Li py + 97 -2.161171 6 Li pz 9 -2.120693 1 Li pz + 95 2.115831 6 Li px 7 2.085416 1 Li px + 123 -1.787020 7 Li s 65 1.773334 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.249502D-01 + Vector 78 Occ=0.000000D+00 E= 3.249959D-01 MO Center= 1.5D-03, 6.2D-01, 7.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.179644 1 Li s 73 -8.447054 5 Li s - 131 -8.372575 7 Li s 102 8.102495 6 Li s - 42 5.876171 3 H s 149 5.451342 8 H s - 67 -2.953455 5 Li py 125 -2.964561 7 Li py - 10 -2.022986 1 Li s 123 -2.027149 7 Li s + 14 9.194764 1 Li s 73 -8.461641 5 Li s + 131 -8.386993 7 Li s 102 8.116798 6 Li s + 42 5.876177 3 H s 149 5.451948 8 H s + 67 -2.955445 5 Li py 125 -2.966626 7 Li py + 10 -2.021015 1 Li s 123 -2.027328 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.351961D-01 - MO Center= -3.0D-02, 6.2D-01, 8.5D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.352067D-01 + MO Center= -2.8D-02, 6.3D-01, 8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.258285 7 Li s 69 10.144909 5 Li s - 43 -8.505487 3 H s 150 -6.343726 8 H s - 102 -5.768769 6 Li s 10 -5.479631 1 Li s - 126 -4.008741 7 Li pz 42 -3.688050 3 H s - 66 -3.405395 5 Li px 14 3.316975 1 Li s + 127 10.301107 7 Li s 69 10.187331 5 Li s + 43 -8.521542 3 H s 150 -6.386918 8 H s + 102 -5.686065 6 Li s 10 -5.479416 1 Li s + 126 -3.991036 7 Li pz 42 -3.684082 3 H s + 66 -3.398533 5 Li px 14 3.241137 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.358092D-01 + Vector 80 Occ=0.000000D+00 E= 3.358293D-01 MO Center= -2.2D-01, 1.5D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.888436 1 Li s 102 -9.514347 6 Li s - 150 5.081277 8 H s 127 -4.737546 7 Li s - 69 -4.685883 5 Li s 96 4.495131 6 Li py - 124 -4.466360 7 Li px 8 -4.382428 1 Li py - 98 4.302389 6 Li s 68 -3.132557 5 Li pz + 14 9.914738 1 Li s 102 -9.566779 6 Li s + 150 5.030066 8 H s 127 -4.655028 7 Li s + 69 -4.604322 5 Li s 96 4.512270 6 Li py + 124 -4.455677 7 Li px 8 -4.400573 1 Li py + 98 4.280016 6 Li s 68 -3.120293 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.366471D-01 + Vector 81 Occ=0.000000D+00 E= 3.366710D-01 MO Center= 2.5D-01, 1.6D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 3.958469 1 Li pz 95 3.808015 6 Li px - 66 -3.412841 5 Li px 68 -3.398556 5 Li pz - 7 -3.280430 1 Li px 97 -3.245544 6 Li pz - 102 -2.988727 6 Li s 14 2.674946 1 Li s - 116 -2.384840 6 Li dyz 25 -2.325874 1 Li dxy + 9 3.958697 1 Li pz 95 3.808088 6 Li px + 66 -3.412082 5 Li px 68 -3.397233 5 Li pz + 7 -3.281873 1 Li px 97 -3.246925 6 Li pz + 102 -2.983318 6 Li s 14 2.668499 1 Li s + 116 -2.384471 6 Li dyz 25 -2.325391 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.503001D-01 - MO Center= 8.6D-03, 2.7D-01, -7.3D-03, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.503141D-01 + MO Center= 8.5D-03, 2.7D-01, -7.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.309462 2 H s 52 -3.247374 4 H s - 131 2.850233 7 Li s 73 -2.750690 5 Li s - 33 -1.554554 2 H s 69 1.524582 5 Li s - 53 1.513832 4 H s 66 -1.399552 5 Li px - 126 1.388857 7 Li pz 127 -1.375732 7 Li s + 32 3.311360 2 H s 52 -3.249261 4 H s + 131 2.844911 7 Li s 73 -2.745291 5 Li s + 33 -1.554866 2 H s 69 1.522291 5 Li s + 53 1.514058 4 H s 66 -1.399195 5 Li px + 126 1.388481 7 Li pz 127 -1.373500 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.593190D-01 - MO Center= -7.3D-03, -5.7D-01, -8.1D-03, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.593476D-01 + MO Center= -7.2D-03, -5.7D-01, -8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.093052 6 Li s 14 4.609557 1 Li s - 131 -4.510613 7 Li s 73 -4.435929 5 Li s - 94 -3.578312 6 Li s 6 -3.542874 1 Li s - 127 2.452811 7 Li s 69 2.377516 5 Li s - 33 -2.358500 2 H s 98 -2.360661 6 Li s + 102 5.095981 6 Li s 14 4.612021 1 Li s + 131 -4.512880 7 Li s 73 -4.437879 5 Li s + 94 -3.579924 6 Li s 6 -3.544343 1 Li s + 127 2.443348 7 Li s 69 2.368007 5 Li s + 33 -2.356189 2 H s 98 -2.357969 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.699047D-01 - MO Center= 2.2D-02, -4.0D-01, -5.3D-02, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.699136D-01 + MO Center= 2.2D-02, -4.0D-01, -5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.046721 5 Li s 131 -6.698951 7 Li s - 69 -4.546569 5 Li s 32 4.320080 2 H s - 127 4.069238 7 Li s 52 -3.916575 4 H s - 65 -2.367603 5 Li s 123 2.264515 7 Li s - 144 -1.884469 7 Li dyy 86 1.810791 5 Li dyy + 73 8.061556 5 Li s 131 -6.715152 7 Li s + 69 -4.546889 5 Li s 32 4.318438 2 H s + 127 4.070355 7 Li s 52 -3.916213 4 H s + 65 -2.368339 5 Li s 123 2.265410 7 Li s + 144 -1.884318 7 Li dyy 86 1.810862 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.725251D-01 - MO Center= -4.9D-02, -3.8D-01, 3.2D-03, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 3.725420D-01 + MO Center= -4.9D-02, -3.8D-01, 3.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.014980 7 Li s 14 8.864421 1 Li s - 102 8.380959 6 Li s 73 -7.863531 5 Li s - 98 -4.323003 6 Li s 10 -4.195501 1 Li s - 53 3.799438 4 H s 33 3.638884 2 H s - 52 -3.180879 4 H s 32 -2.500585 2 H s + 131 -9.029363 7 Li s 14 8.879834 1 Li s + 102 8.395023 6 Li s 73 -7.878722 5 Li s + 98 -4.323275 6 Li s 10 -4.195829 1 Li s + 53 3.800621 4 H s 33 3.640573 2 H s + 52 -3.179872 4 H s 32 -2.501575 2 H s - Vector 86 Occ=0.000000D+00 E= 3.868670D-01 + Vector 86 Occ=0.000000D+00 E= 3.868745D-01 MO Center= 6.2D-03, -4.6D-01, -1.1D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.238342 5 Li px 25 1.227931 1 Li dxy - 28 -1.232641 1 Li dyz 126 -1.224184 7 Li pz - 116 1.186128 6 Li dyz 124 -1.185554 7 Li px - 68 1.175156 5 Li pz 113 -1.163450 6 Li dxy - 84 -1.096066 5 Li dxy 142 1.100857 7 Li dxy + 66 1.238336 5 Li px 25 1.228019 1 Li dxy + 28 -1.232717 1 Li dyz 126 -1.224183 7 Li pz + 116 1.186310 6 Li dyz 124 -1.185602 7 Li px + 68 1.175185 5 Li pz 113 -1.163636 6 Li dxy + 84 -1.096093 5 Li dxy 142 1.100953 7 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.962241D-01 + Vector 87 Occ=0.000000D+00 E= 3.962394D-01 MO Center= -9.7D-03, -4.9D-02, -1.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.737960 7 Li s 73 3.661426 5 Li s - 53 2.905327 4 H s 33 -2.879446 2 H s - 67 2.017077 5 Li py 125 -2.004983 7 Li py - 95 1.621809 6 Li px 97 -1.610700 6 Li pz - 7 1.577900 1 Li px 86 -1.575316 5 Li dyy + 131 -3.745483 7 Li s 73 3.668822 5 Li s + 53 2.906406 4 H s 33 -2.880528 2 H s + 67 2.017085 5 Li py 125 -2.004969 7 Li py + 95 1.622824 6 Li px 97 -1.612019 6 Li pz + 7 1.578935 1 Li px 86 -1.575261 5 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.978805D-01 + Vector 88 Occ=0.000000D+00 E= 3.979090D-01 MO Center= 2.6D-02, -7.0D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.458016 1 Li s 102 -12.379640 6 Li s - 98 -4.757274 6 Li s 10 4.522086 1 Li s - 42 -2.537356 3 H s 149 2.476906 8 H s - 150 -1.784208 8 H s 43 1.534700 3 H s - 15 1.522205 1 Li px 112 1.527597 6 Li dxx + 14 12.456923 1 Li s 102 -12.377815 6 Li s + 98 -4.760622 6 Li s 10 4.525112 1 Li s + 42 -2.538725 3 H s 149 2.478224 8 H s + 150 -1.785700 8 H s 43 1.535622 3 H s + 15 1.521997 1 Li px 112 1.527165 6 Li dxx - Vector 89 Occ=0.000000D+00 E= 4.131768D-01 + Vector 89 Occ=0.000000D+00 E= 4.131805D-01 MO Center= 7.7D-03, -1.9D-01, 1.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.192951 5 Li s 127 3.203786 7 Li s - 14 -2.734928 1 Li s 33 -2.566463 2 H s - 53 -2.549619 4 H s 42 -2.041851 3 H s - 150 -1.992440 8 H s 43 -1.883938 3 H s - 65 1.807763 5 Li s 123 1.811346 7 Li s + 69 3.194642 5 Li s 127 3.205489 7 Li s + 14 -2.741355 1 Li s 33 -2.566332 2 H s + 53 -2.549473 4 H s 42 -2.041520 3 H s + 150 -1.992988 8 H s 43 -1.884840 3 H s + 65 1.808090 5 Li s 73 1.805317 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.162180D-01 + Vector 90 Occ=0.000000D+00 E= 4.162227D-01 MO Center= -5.6D-02, 2.7D-01, -4.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.840910 6 Li s 14 8.212260 1 Li s - 10 7.255450 1 Li s 98 -6.718535 6 Li s - 149 -4.674700 8 H s 42 4.166598 3 H s - 150 2.358955 8 H s 43 -2.162766 3 H s - 94 -1.989243 6 Li s 6 1.835522 1 Li s + 102 -8.854185 6 Li s 14 8.224375 1 Li s + 10 7.257994 1 Li s 98 -6.721756 6 Li s + 149 -4.674033 8 H s 42 4.166140 3 H s + 150 2.358727 8 H s 43 -2.162953 3 H s + 94 -1.988403 6 Li s 6 1.834646 1 Li s - Vector 91 Occ=0.000000D+00 E= 4.242458D-01 + Vector 91 Occ=0.000000D+00 E= 4.242622D-01 MO Center= 3.1D-02, 4.1D-01, 4.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.234470 7 Li s 69 6.175839 5 Li s - 98 -4.757663 6 Li s 10 -4.388018 1 Li s - 43 -2.815751 3 H s 150 -2.653008 8 H s - 14 2.312715 1 Li s 86 -2.069524 5 Li dyy - 144 -2.078573 7 Li dyy 8 1.960732 1 Li py + 127 6.238098 7 Li s 69 6.179438 5 Li s + 98 -4.759698 6 Li s 10 -4.391752 1 Li s + 43 -2.817103 3 H s 150 -2.654897 8 H s + 14 2.321212 1 Li s 86 -2.069428 5 Li dyy + 144 -2.078476 7 Li dyy 8 1.961499 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.377992D-01 - MO Center= -7.5D-03, -2.9D-01, -5.2D-02, r^2= 8.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.378016D-01 + MO Center= -7.6D-03, -2.9D-01, -5.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.913145 6 Li s 43 3.415719 3 H s - 10 -3.327940 1 Li s 150 -3.034021 8 H s - 96 -2.321135 6 Li py 8 2.157125 1 Li py - 115 -1.915020 6 Li dyy 27 1.792070 1 Li dyy - 42 -1.779229 3 H s 149 1.505212 8 H s + 98 3.915560 6 Li s 43 3.415699 3 H s + 10 -3.329433 1 Li s 150 -3.033373 8 H s + 96 -2.320885 6 Li py 8 2.156566 1 Li py + 115 -1.915114 6 Li dyy 27 1.792022 1 Li dyy + 42 -1.779066 3 H s 149 1.504855 8 H s - Vector 93 Occ=0.000000D+00 E= 4.432305D-01 + Vector 93 Occ=0.000000D+00 E= 4.432385D-01 MO Center= -4.1D-02, -1.1D-01, 1.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.948826 1 Li pz 7 2.874874 1 Li px - 97 2.834680 6 Li pz 95 -2.802163 6 Li px - 28 -1.749490 1 Li dyz 113 -1.745081 6 Li dxy - 116 1.718370 6 Li dyz 25 1.663600 1 Li dxy - 29 -1.548968 1 Li dzz 24 1.483686 1 Li dxx + 9 -2.948698 1 Li pz 7 2.874789 1 Li px + 97 2.834615 6 Li pz 95 -2.802071 6 Li px + 28 -1.749255 1 Li dyz 113 -1.744852 6 Li dxy + 116 1.718213 6 Li dyz 25 1.663451 1 Li dxy + 29 -1.548836 1 Li dzz 24 1.483628 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.548169D-01 + Vector 94 Occ=0.000000D+00 E= 4.548210D-01 MO Center= -1.8D-02, -4.1D-01, 3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.349968 5 Li s 131 -4.200108 7 Li s - 67 -2.745030 5 Li py 125 2.650786 7 Li py - 33 -2.593735 2 H s 127 2.436140 7 Li s - 53 2.422972 4 H s 69 -2.343669 5 Li s - 97 2.168634 6 Li pz 95 -2.107040 6 Li px + 73 4.359762 5 Li s 131 -4.209923 7 Li s + 67 -2.744942 5 Li py 125 2.650765 7 Li py + 33 -2.594366 2 H s 127 2.436526 7 Li s + 53 2.423680 4 H s 69 -2.344030 5 Li s + 97 2.168283 6 Li pz 95 -2.106704 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.563080D-01 + Vector 95 Occ=0.000000D+00 E= 4.563131D-01 MO Center= 2.3D-02, -3.0D-01, -2.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.622246 3 H s 149 4.464650 8 H s - 53 -4.103789 4 H s 33 -4.012987 2 H s - 102 -4.000822 6 Li s 131 3.806807 7 Li s - 14 -3.690239 1 Li s 73 3.627856 5 Li s - 52 3.507913 4 H s 32 3.475954 2 H s + 42 4.622010 3 H s 149 4.464351 8 H s + 53 -4.104557 4 H s 33 -4.013802 2 H s + 102 -4.005333 6 Li s 131 3.811381 7 Li s + 14 -3.694786 1 Li s 73 3.632189 5 Li s + 52 3.508244 4 H s 32 3.476293 2 H s - Vector 96 Occ=0.000000D+00 E= 4.805507D-01 + Vector 96 Occ=0.000000D+00 E= 4.805531D-01 MO Center= 1.0D-02, 5.7D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.097565 1 Li s 102 -6.105961 6 Li s - 94 -3.649349 6 Li s 6 3.592120 1 Li s - 42 -3.380198 3 H s 149 3.172752 8 H s - 43 2.716692 3 H s 150 -2.692225 8 H s - 114 -2.512779 6 Li dxz 10 2.453232 1 Li s + 14 6.101125 1 Li s 102 -6.109538 6 Li s + 94 -3.649440 6 Li s 6 3.592170 1 Li s + 42 -3.380137 3 H s 149 3.172581 8 H s + 43 2.716514 3 H s 150 -2.691898 8 H s + 114 -2.512982 6 Li dxz 10 2.454974 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.388842D-01 + Vector 97 Occ=0.000000D+00 E= 5.389139D-01 MO Center= 6.5D-03, -4.6D-02, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.621940 6 Li s 131 -6.697169 7 Li s - 73 -6.658000 5 Li s 14 5.671649 1 Li s - 126 -4.779196 7 Li pz 68 4.738032 5 Li pz - 66 -4.669802 5 Li px 124 4.690537 7 Li px - 123 4.641109 7 Li s 65 4.588652 5 Li s + 102 7.636974 6 Li s 131 -6.711071 7 Li s + 73 -6.671868 5 Li s 14 5.684390 1 Li s + 126 -4.780241 7 Li pz 68 4.739081 5 Li pz + 66 -4.670823 5 Li px 124 4.691578 7 Li px + 123 4.642402 7 Li s 65 4.589943 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.695272D-01 + MO Center= -4.0D-02, -6.9D-01, -4.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.670328 1 Li s 102 -27.933159 6 Li s + 7 -7.034445 1 Li px 6 -6.943728 1 Li s + 9 -6.938306 1 Li pz 94 6.695239 6 Li s + 95 -6.648895 6 Li px 97 -6.528292 6 Li pz + 98 -4.215691 6 Li s 10 4.085407 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.252169D-01 + MO Center= 6.0D-03, 4.1D-01, 4.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.993912 7 Li s 73 13.873845 5 Li s + 126 -4.238918 7 Li pz 66 4.133711 5 Li px + 68 -4.058169 5 Li pz 124 4.021285 7 Li px + 67 3.966560 5 Li py 125 -3.943160 7 Li py + 52 2.887427 4 H s 86 -2.881077 5 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.339304D-01 + MO Center= 2.2D-02, 4.1D-01, 2.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.484211 6 Li s 73 -4.832772 5 Li s + 131 -4.697682 7 Li s 14 4.310294 1 Li s + 123 3.893566 7 Li s 65 3.868960 5 Li s + 32 3.312939 2 H s 52 3.273634 4 H s + 42 -2.745902 3 H s 149 -2.588360 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.111446D-01 + MO Center= 1.7D-01, -3.1D-01, -1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.212704 6 Li s 14 6.024933 1 Li s + 10 -2.289028 1 Li s 98 2.210994 6 Li s + 149 -1.887910 8 H s 96 1.821084 6 Li py + 8 -1.723242 1 Li py 42 1.685747 3 H s + 115 1.603138 6 Li dyy 27 -1.435506 1 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.119896D-01 + MO Center= -1.1D-01, 5.0D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.317151 6 Li s 14 1.273966 1 Li s + 7 -1.073137 1 Li px 97 -0.890152 6 Li pz + 9 0.811208 1 Li pz 66 -0.722391 5 Li px + 24 -0.653588 1 Li dxx 25 -0.641655 1 Li dxy + 95 0.623349 6 Li px 117 0.624684 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 8.190797D-01 + MO Center= -2.6D-03, 4.0D-01, -7.0D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.556238 5 Li py 73 -1.548499 5 Li s + 125 1.549657 7 Li py 131 1.547628 7 Li s + 32 1.481440 2 H s 52 -1.477297 4 H s + 86 1.182258 5 Li dyy 144 -1.162243 7 Li dyy + 145 -0.951010 7 Li dyz 84 0.921607 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.267750D-01 + MO Center= -3.0D-02, -5.8D-01, -3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.091141 2 H s 52 -5.085101 4 H s + 67 -1.447270 5 Li py 125 1.438512 7 Li py + 69 1.279160 5 Li s 127 -1.252531 7 Li s + 53 1.160723 4 H s 33 -1.151980 2 H s + 86 1.074481 5 Li dyy 144 -1.061533 7 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.303736D-01 + MO Center= 1.9D-02, 7.3D-01, 2.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.940725 5 Li s 127 3.957590 7 Li s + 98 -2.606010 6 Li s 10 -2.396551 1 Li s + 43 -2.278911 3 H s 6 -2.251324 1 Li s + 94 -2.156813 6 Li s 150 -2.049768 8 H s + 65 -1.320107 5 Li s 123 -1.310182 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.670201D-01 + MO Center= -4.8D-03, -2.0D-01, -4.5D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.990592 1 Li px 9 -0.987432 1 Li pz + 97 0.969025 6 Li pz 24 0.936751 1 Li dxx + 29 -0.934274 1 Li dzz 95 -0.935941 6 Li px + 117 -0.933111 6 Li dzz 112 0.916930 6 Li dxx + 37 -0.501224 2 H px 57 0.500624 4 H px + + Vector 107 Occ=0.000000D+00 E= 8.890808D-01 + MO Center= -5.4D-03, 1.8D-01, 7.3D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.523858 3 H s 149 3.534427 8 H s + 6 3.215505 1 Li s 102 3.229953 6 Li s + 94 2.980468 6 Li s 73 -2.806866 5 Li s + 131 -2.805168 7 Li s 14 2.691971 1 Li s + 69 -1.440017 5 Li s 127 -1.433914 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.438946D-01 + MO Center= 1.2D-02, 4.7D-01, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.488832 6 Li s 14 13.397619 1 Li s + 42 2.592158 3 H s 149 -2.461072 8 H s + 6 -2.374058 1 Li s 94 2.123703 6 Li s + 7 -1.839259 1 Li px 96 1.845403 6 Li py + 9 -1.821234 1 Li pz 98 -1.779745 6 Li s + + Vector 109 Occ=0.000000D+00 E= 9.759602D-01 + MO Center= -3.1D-02, -5.8D-01, 6.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.942480 6 Li s 6 3.727350 1 Li s + 14 2.071721 1 Li s 127 -2.008706 7 Li s + 69 -1.916913 5 Li s 27 -1.709549 1 Li dyy + 53 1.591321 4 H s 115 -1.589853 6 Li dyy + 33 1.494969 2 H s 29 -1.130131 1 Li dzz + + Vector 110 Occ=0.000000D+00 E= 9.768670D-01 + MO Center= 2.2D-02, 1.4D-01, -2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.938161 2 H s 52 -2.945467 4 H s + 65 2.945655 5 Li s 123 -2.943244 7 Li s + 33 -1.153052 2 H s 69 1.126580 5 Li s + 85 -1.057576 5 Li dxz 53 1.020415 4 H s + 143 1.023431 7 Li dxz 127 -0.946214 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.033445D+00 + MO Center= -1.4D-02, -6.3D-01, -1.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.544936 5 Li s 123 1.529840 7 Li s + 102 -1.383428 6 Li s 131 1.312922 7 Li s + 73 1.302201 5 Li s 14 -1.285010 1 Li s + 108 -1.161680 6 Li dxz 20 -1.151927 1 Li dxz + 26 1.032553 1 Li dxz 114 1.027391 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.067748D+00 + MO Center= -9.8D-03, 8.0D-02, -8.3D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.088271 5 Li s 123 5.093873 7 Li s + 32 -3.086210 2 H s 52 -3.078792 4 H s + 42 -2.395862 3 H s 149 -2.345189 8 H s + 127 -2.187554 7 Li s 69 -2.174223 5 Li s + 43 1.586574 3 H s 150 1.536383 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.101232D+00 + MO Center= -9.8D-03, 4.2D-04, 7.4D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.711146 7 Li dxy 81 -0.691959 5 Li dyz + 78 -0.679956 5 Li dxy 139 0.671561 7 Li dyz + 22 0.660173 1 Li dyz 107 0.646858 6 Li dxy + 110 -0.647981 6 Li dyz 19 -0.641229 1 Li dxy + 28 -0.463450 1 Li dyz 113 -0.463092 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.133556D+00 + MO Center= 2.6D-02, 5.1D-01, 5.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.798554 1 Li s 94 -2.576622 6 Li s + 102 -1.768144 6 Li s 14 1.541604 1 Li s + 41 1.119619 3 H s 148 -1.094879 8 H s + 10 1.020609 1 Li s 98 -0.829854 6 Li s + 24 -0.753365 1 Li dxx 29 -0.748149 1 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.169919D+00 + MO Center= 2.1D-01, 4.7D-01, 1.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.379346 1 Li s 98 -3.223975 6 Li s + 94 -2.169869 6 Li s 149 2.023448 8 H s + 73 -1.430524 5 Li s 131 -1.233969 7 Li s + 10 1.012138 1 Li s 115 0.980614 6 Li dyy + 43 -0.930509 3 H s 6 -0.925159 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.173294D+00 + MO Center= -1.5D-01, -1.1D-02, -2.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.157062 6 Li s 6 3.869012 1 Li s + 73 3.543337 5 Li s 10 3.441922 1 Li s + 94 3.433156 6 Li s 131 2.999561 7 Li s + 14 -2.461831 1 Li s 42 -2.415879 3 H s + 69 -2.118681 5 Li s 65 -1.958856 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.176495D+00 + MO Center= -5.6D-02, 5.7D-01, 6.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.305779 7 Li s 65 5.036454 5 Li s + 131 4.145089 7 Li s 73 -3.592898 5 Li s + 127 -2.895782 7 Li s 69 2.591912 5 Li s + 126 1.231300 7 Li pz 66 -1.223248 5 Li px + 68 1.194415 5 Li pz 125 1.199097 7 Li py + + Vector 118 Occ=0.000000D+00 E= 1.195469D+00 + MO Center= -1.0D-02, 3.5D-02, -1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.113658 5 Li s 123 -3.115531 7 Li s + 73 2.124946 5 Li s 131 -2.104528 7 Li s + 146 1.763299 7 Li dzz 83 -1.743646 5 Li dxx + 88 -1.735113 5 Li dzz 141 1.718195 7 Li dxx + 126 -1.337218 7 Li pz 68 -1.326446 5 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.224458D+00 + MO Center= -6.9D-03, -6.4D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.709803 6 Li s 6 5.481049 1 Li s + 10 3.955038 1 Li s 98 -3.643934 6 Li s + 14 -1.664842 1 Li s 102 1.528966 6 Li s + 96 -1.413094 6 Li py 8 1.388368 1 Li py + 112 1.181760 6 Li dxx 117 1.185697 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.229012D+00 + MO Center= 2.7D-02, 7.5D-01, 3.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.751705 7 Li s 69 5.716566 5 Li s + 43 -3.625450 3 H s 123 3.621831 7 Li s + 65 3.572418 5 Li s 150 -3.548233 8 H s + 98 -3.180254 6 Li s 10 -2.648591 1 Li s + 14 2.436789 1 Li s 73 -2.419030 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.261749D+00 + MO Center= 1.2D-02, -2.9D-01, 2.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.352550 6 Li pz 9 -1.337945 1 Li pz + 95 -1.331514 6 Li px 7 1.311769 1 Li px + 116 1.190656 6 Li dyz 113 -1.173950 6 Li dxy + 28 -1.131832 1 Li dyz 25 1.113132 1 Li dxy + 124 -0.900365 7 Li px 66 0.890360 5 Li px + + Vector 122 Occ=0.000000D+00 E= 1.294605D+00 + MO Center= -4.4D-03, -7.6D-01, -3.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.685804 6 Li dxx 23 -0.682294 1 Li dzz + 18 0.676864 1 Li dxx 111 -0.675737 6 Li dzz + 57 0.446279 4 H px 59 0.430337 4 H pz + 37 -0.426875 2 H px 39 -0.416943 2 H pz + 7 0.310323 1 Li px 9 -0.290794 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.299982D+00 + MO Center= -2.8D-02, -3.8D-01, 7.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.453602 1 Li s 94 -3.330044 6 Li s + 10 1.483237 1 Li s 98 -1.374576 6 Li s + 148 0.935383 8 H s 41 -0.901583 3 H s + 21 -0.838291 1 Li dyy 109 0.825598 6 Li dyy + 24 -0.753552 1 Li dxx 29 -0.749897 1 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.323419D+00 + MO Center= 1.9D-02, -6.2D-02, -6.7D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.078943 5 Li s 123 3.006087 7 Li s + 6 -2.502714 1 Li s 94 -2.459133 6 Li s + 32 1.079398 2 H s 52 1.071487 4 H s + 14 1.016508 1 Li s 33 -0.965569 2 H s + 53 -0.940875 4 H s 73 -0.914029 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.334662D+00 + MO Center= -1.9D-02, -7.6D-02, 9.4D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.429157 7 Li s 65 3.345658 5 Li s + 95 -0.761585 6 Li px 9 0.747051 1 Li pz + 97 0.744994 6 Li pz 7 -0.732532 1 Li px + 144 0.707768 7 Li dyy 131 0.693029 7 Li s + 86 -0.682952 5 Li dyy 73 -0.663910 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.349709D+00 + MO Center= -1.1D-02, -7.3D-01, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.528709 1 Li s 94 -6.499383 6 Li s + 115 2.299395 6 Li dyy 27 -2.285118 1 Li dyy + 98 -1.989683 6 Li s 10 1.911735 1 Li s + 114 -1.625388 6 Li dxz 26 1.589470 1 Li dxz + 29 -1.499598 1 Li dzz 24 -1.475243 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.366523D+00 + MO Center= -1.4D-02, -2.5D-01, -1.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.391853 2 H s 53 2.393863 4 H s + 32 -1.796840 2 H s 52 -1.795411 4 H s + 131 -1.691590 7 Li s 102 1.662543 6 Li s + 73 -1.637138 5 Li s 14 1.601766 1 Li s + 94 1.045037 6 Li s 149 -0.969912 8 H s + + Vector 128 Occ=0.000000D+00 E= 1.399400D+00 + MO Center= 2.3D-02, 7.8D-01, 2.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.651985 7 Li dxx 82 0.646210 5 Li dzz + 77 -0.586095 5 Li dxx 156 0.584620 8 H pz + 140 0.577863 7 Li dzz 47 0.570731 3 H px + 49 -0.542914 3 H pz 154 -0.539449 8 H px + 78 0.361869 5 Li dxy 139 -0.359425 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.420652D+00 + MO Center= 2.4D-02, 8.4D-01, 4.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.772570 1 Li s 102 -7.765650 6 Li s + 43 2.767160 3 H s 150 -2.724813 8 H s + 42 -2.558347 3 H s 149 2.550414 8 H s + 41 -1.958469 3 H s 148 1.936019 8 H s + 154 -1.730194 8 H px 47 -1.696257 3 H px + + Vector 130 Occ=0.000000D+00 E= 1.436985D+00 + MO Center= -1.3D-02, -6.7D-01, -1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.953723 5 Li s 131 -3.933201 7 Li s + 65 3.303504 5 Li s 123 -3.283783 7 Li s + 86 -1.520950 5 Li dyy 144 1.507629 7 Li dyy + 33 -1.457237 2 H s 53 1.446053 4 H s + 83 -1.363108 5 Li dxx 146 1.360477 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.477783D+00 + MO Center= -5.1D-03, -2.2D-01, -1.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.253026 1 Li s 94 6.278888 6 Li s + 65 5.178927 5 Li s 123 5.200937 7 Li s + 102 -3.180321 6 Li s 14 -3.103305 1 Li s + 131 3.075634 7 Li s 73 3.031752 5 Li s + 141 -2.232796 7 Li dxx 146 -2.229517 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.509588D+00 + MO Center= -4.1D-04, 7.4D-01, 1.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.666035 5 Li s 131 -4.642081 7 Li s + 65 4.065431 5 Li s 123 -4.040359 7 Li s + 86 -2.112365 5 Li dyy 144 2.096747 7 Li dyy + 83 -1.911771 5 Li dxx 88 -1.903693 5 Li dzz + 146 1.912778 7 Li dzz 141 1.882844 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.559281D+00 + MO Center= -7.8D-03, -1.0D-01, -1.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.966315 1 Li s 94 12.801350 6 Li s + 65 10.385331 5 Li s 123 10.339518 7 Li s + 24 -4.576916 1 Li dxx 29 -4.569098 1 Li dzz + 112 -4.501617 6 Li dxx 117 -4.483833 6 Li dzz + 115 -3.990398 6 Li dyy 27 -3.961960 1 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.608146D+00 + MO Center= 1.3D-02, 5.7D-01, 2.4D-03, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.262084 5 Li s 123 -15.192176 7 Li s + 86 -6.104735 5 Li dyy 144 6.067291 7 Li dyy + 83 -5.898087 5 Li dxx 88 -5.882093 5 Li dzz + 146 5.878763 7 Li dzz 141 5.840406 7 Li dxx + 61 -2.912445 5 Li s 119 2.896031 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.666321D+00 + MO Center= -7.0D-03, -9.1D-02, 1.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 11.664905 6 Li s 6 11.544224 1 Li s + 123 -9.431594 7 Li s 65 -9.296497 5 Li s + 115 -5.242933 6 Li dyy 27 -5.145104 1 Li dyy + 112 -4.976004 6 Li dxx 24 -4.947834 1 Li dxx + 29 -4.956593 1 Li dzz 117 -4.971311 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.692315D+00 + MO Center= -2.0D-02, -1.0D+00, -2.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.428378 1 Li s 102 -17.386539 6 Li s + 6 12.712780 1 Li s 94 -12.758479 6 Li s + 24 -6.452823 1 Li dxx 29 -6.431738 1 Li dzz + 112 6.433220 6 Li dxx 117 6.407024 6 Li dzz + 27 -5.748834 1 Li dyy 115 5.774888 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.493462D+00 + MO Center= 3.0D-03, -7.3D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.132478 4 H s 32 -2.081014 2 H s + 131 -1.999873 7 Li s 14 1.981875 1 Li s + 102 1.991457 6 Li s 51 1.978569 4 H s + 31 1.938186 2 H s 73 -1.928948 5 Li s + 53 1.600260 4 H s 33 1.572100 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.516840D+00 + MO Center= 5.0D-02, 1.3D+00, 5.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.546682 8 H s 41 3.463229 3 H s + 149 2.185168 8 H s 42 -2.120143 3 H s + 6 -2.026005 1 Li s 94 2.001066 6 Li s + 147 1.205701 8 H s 150 -1.177896 8 H s + 40 -1.148573 3 H s 43 1.044532 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.556729D+00 + MO Center= -3.4D-02, -8.4D-01, -1.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.414455 2 H s 52 -2.373045 4 H s + 73 2.247077 5 Li s 131 -2.226432 7 Li s + 31 -2.060202 2 H s 51 2.019461 4 H s + 33 -1.320395 2 H s 53 1.289963 4 H s + 30 1.189273 2 H s 50 -1.165646 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.710761D+00 + MO Center= 1.7D-02, 1.3D+00, 2.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -2.177122 3 H s 127 -2.182878 7 Li s + 69 -2.172000 5 Li s 41 2.041049 3 H s + 149 -2.034389 8 H s 148 1.871984 8 H s + 43 1.709588 3 H s 150 1.626041 8 H s + 40 -1.246702 3 H s 147 -1.193537 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.181595D+00 + MO Center= 3.6D-02, 1.4D+00, 4.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.210951 1 Li s 131 -1.118540 7 Li s + 73 -1.105358 5 Li s 102 1.034343 6 Li s + 98 -0.830629 6 Li s 69 0.807216 5 Li s + 127 0.810052 7 Li s 10 -0.794634 1 Li s + 44 -0.618879 3 H px 46 -0.609631 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.780883D+00 + MO Center= 3.4D-02, 1.2D+00, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.573180 6 Li s 14 3.545560 1 Li s + 94 1.151556 6 Li s 42 1.104728 3 H s + 149 -1.089861 8 H s 6 -1.012910 1 Li s + 45 0.883598 3 H py 152 -0.884742 8 H py + 96 0.829760 6 Li py 48 -0.820174 3 H py + + Vector 143 Occ=0.000000D+00 E= 3.806507D+00 + MO Center= 4.4D-02, 1.4D+00, 5.2D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.660392 8 H pz 151 -0.650097 8 H px + 46 -0.645777 3 H pz 44 0.636662 3 H px + 156 -0.639409 8 H pz 49 0.634770 3 H pz + 154 0.633616 8 H px 47 -0.621428 3 H px + 68 -0.231287 5 Li pz 124 0.228886 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.841415D+00 + MO Center= 1.7D-02, -8.0D-01, -4.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.043957 6 Li s 14 2.993594 1 Li s + 94 1.634451 6 Li s 6 -1.611538 1 Li s + 98 -1.245276 6 Li s 10 1.206674 1 Li s + 54 0.647912 4 H px 56 0.640457 4 H pz + 34 0.631168 2 H px 36 0.616386 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.847905D+00 + MO Center= -4.7D-02, -8.9D-01, 9.9D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664303 2 H px 36 0.653129 2 H pz + 9 -0.648740 1 Li pz 54 -0.644208 4 H px + 95 -0.642190 6 Li px 97 0.641739 6 Li pz + 56 -0.634026 4 H pz 7 0.629284 1 Li px + 37 -0.571658 2 H px 39 -0.561679 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.866038D+00 + MO Center= -1.9D-03, -9.4D-01, -3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.356969 5 Li s 123 -1.334864 7 Li s + 55 0.808688 4 H py 35 -0.785165 2 H py + 73 -0.788664 5 Li s 131 0.760633 7 Li s + 58 -0.742840 4 H py 38 0.721877 2 H py + 67 -0.511190 5 Li py 69 -0.513462 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.867861D+00 + MO Center= -1.8D-02, -3.5D-01, 8.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.117287 3 H s 52 1.122118 4 H s + 32 1.103723 2 H s 149 -1.105119 8 H s + 127 1.004455 7 Li s 69 0.985165 5 Li s + 14 -0.925500 1 Li s 102 -0.881977 6 Li s + 131 0.865267 7 Li s 123 -0.858773 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.894823D+00 + MO Center= -2.1D-02, -8.8D-01, -1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.018964 2 H s 52 -2.012851 4 H s + 123 -0.869112 7 Li s 65 0.860225 5 Li s + 33 -0.691864 2 H s 53 0.689643 4 H s + 73 0.648283 5 Li s 131 -0.634972 7 Li s + 56 0.582343 4 H pz 34 -0.572615 2 H px + + Vector 149 Occ=0.000000D+00 E= 3.931766D+00 + MO Center= -2.1D-03, -4.8D-01, -9.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.429541 1 Li s 94 1.374465 6 Li s + 10 -0.859292 1 Li s 98 -0.842593 6 Li s + 69 0.608280 5 Li s 127 0.610293 7 Li s + 33 0.571332 2 H s 36 -0.570548 2 H pz + 53 0.569512 4 H s 54 -0.560409 4 H px + + Vector 150 Occ=0.000000D+00 E= 4.058419D+00 + MO Center= 3.1D-02, 1.4D+00, 3.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.743560 5 Li s 123 -1.732879 7 Li s + 73 -1.164018 5 Li s 131 1.163804 7 Li s + 46 -0.689175 3 H pz 44 0.678652 3 H px + 153 -0.675089 8 H pz 151 0.664725 8 H px + 49 0.649535 3 H pz 47 -0.640934 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.126130D+00 + MO Center= 6.9D-03, 3.6D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.008468 2 H s 52 2.000539 4 H s + 42 1.623389 3 H s 149 1.580710 8 H s + 69 1.542915 5 Li s 127 1.549045 7 Li s + 102 1.166566 6 Li s 33 -1.054738 2 H s + 53 -1.050316 4 H s 73 -0.992702 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.353350D+00 + MO Center= 1.4D-02, 1.5D-01, -3.3D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.512717 5 Li s 123 2.495586 7 Li s + 94 -1.337891 6 Li s 6 -1.302867 1 Li s + 60 -0.932641 5 Li s 118 -0.922483 7 Li s + 61 0.875946 5 Li s 119 0.866937 7 Li s + 89 0.732556 6 Li s 1 0.722105 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.393010D+00 + MO Center= -1.0D-03, 8.6D-01, 2.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.611149 7 Li s 65 2.579682 5 Li s + 118 1.177872 7 Li s 60 -1.164773 5 Li s + 119 -1.077604 7 Li s 61 1.064797 5 Li s + 138 0.642277 7 Li dyy 80 -0.635737 5 Li dyy + 135 0.627711 7 Li dxx 140 0.627355 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.405231D+00 + MO Center= -5.5D-02, -9.9D-01, -5.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.181239 1 Li s 94 -3.094014 6 Li s + 14 -2.486994 1 Li s 102 2.456485 6 Li s + 10 -1.270258 1 Li s 98 1.274546 6 Li s + 1 -1.204407 1 Li s 89 1.157654 6 Li s + 2 1.124135 1 Li s 90 -1.083298 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.455291D+00 + MO Center= 2.6D-02, -3.3D-01, 1.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.995282 6 Li s 6 1.897705 1 Li s + 65 1.870028 5 Li s 123 1.864113 7 Li s + 89 -0.944492 6 Li s 1 -0.894965 1 Li s + 90 0.808435 6 Li s 2 0.758399 1 Li s + 60 -0.694140 5 Li s 118 -0.687529 7 Li s + + Vector 156 Occ=0.000000D+00 E= 5.408262D+00 + MO Center= 3.7D-02, 1.4D+00, 4.5D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.475747 6 Li s 14 2.446512 1 Li s + 42 -1.307683 3 H s 149 1.299708 8 H s + 43 0.976107 3 H s 150 -0.954656 8 H s + 154 -0.877326 8 H px 47 -0.872300 3 H px + 156 -0.864160 8 H pz 49 -0.859088 3 H pz alpha - beta orbital overlaps @@ -6775,47 +10537,47 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 18 19 23 - overlap 0.957 0.908 0.868 0.979 0.980 0.992 0.934 0.850 0.941 0.924 + overlap 0.957 0.908 0.868 0.979 0.980 0.992 0.933 0.846 0.942 0.926 alpha 21 22 23 24 25 26 27 28 29 30 - beta 26 27 21 20 25 24 22 29 28 31 - overlap 0.757 0.970 0.762 0.984 0.764 0.733 0.626 0.819 0.907 0.795 + beta 26 27 21 20 25 24 24 29 28 31 + overlap 0.754 0.965 0.761 0.977 0.762 0.705 0.628 0.825 0.921 0.937 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 37 35 39 36 38 40 - overlap 0.773 0.783 0.979 0.958 0.930 0.978 0.939 0.984 0.975 0.956 + beta 30 32 33 34 37 35 36 39 38 40 + overlap 0.905 0.800 0.974 0.976 0.911 0.953 0.987 0.875 0.900 0.958 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 44 45 43 47 46 48 49 50 - overlap 0.934 0.965 0.957 0.859 0.978 0.855 0.862 0.730 0.969 0.890 + overlap 0.929 0.965 0.955 0.865 0.978 0.860 0.862 0.724 0.969 0.893 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 53 54 52 55 56 57 58 59 60 - overlap 0.899 0.867 0.978 0.869 0.906 0.700 0.718 0.977 0.964 0.959 + overlap 0.895 0.870 0.978 0.861 0.907 0.704 0.723 0.977 0.964 0.959 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 67 66 69 70 68 - overlap 0.953 0.965 0.870 0.981 0.900 0.979 0.899 0.815 0.971 0.847 + overlap 0.953 0.965 0.815 0.981 0.843 0.979 0.899 0.814 0.971 0.846 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 75 74 76 78 77 79 80 - overlap 0.899 0.986 0.916 0.987 0.968 0.983 0.766 0.989 0.717 0.843 + overlap 0.899 0.986 0.916 0.987 0.968 0.983 0.765 0.989 0.718 0.846 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 90 86 88 87 89 - overlap 0.961 0.993 0.938 0.932 0.986 0.865 0.982 0.833 0.979 0.865 + overlap 0.961 0.992 0.938 0.932 0.987 0.865 0.982 0.833 0.979 0.865 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 95 94 96 97 98 99 100 - overlap 0.781 0.851 0.994 0.994 0.986 0.859 0.994 0.985 0.998 0.994 + overlap 0.781 0.852 0.994 0.994 0.986 0.859 0.994 0.985 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 @@ -6825,7 +10587,7 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 112 111 113 114 115 117 116 118 119 120 - overlap 0.810 0.805 0.996 0.973 0.914 0.985 0.919 0.993 0.978 0.979 + overlap 0.809 0.804 0.996 0.973 0.914 0.985 0.919 0.993 0.978 0.979 alpha 121 122 123 124 125 126 127 128 129 130 @@ -6835,12 +10597,12 @@ task dft frequencies numerical alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 138 137 139 140 - overlap 0.994 0.993 0.998 0.998 0.926 0.926 0.995 0.999 1.000 0.999 + overlap 0.994 0.993 0.998 0.998 0.925 0.925 0.995 0.999 1.000 0.999 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 147 145 144 143 146 148 149 150 - overlap 0.999 0.983 0.945 0.763 0.958 0.784 0.961 0.957 0.943 0.995 + overlap 0.999 0.983 0.945 0.763 0.958 0.783 0.961 0.957 0.943 0.995 alpha 151 152 153 154 155 156 @@ -6855,13 +10617,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00333673 y = -0.06445751 z = -0.00379610 + x = -0.00333721 y = -0.06445874 z = -0.00379661 moments of inertia (a.u.) ------------------ - 238.087972406981 -0.985094184926 45.528073417148 - -0.985094184926 257.670487055592 -0.444814556723 - 45.528073417148 -0.444814556723 236.346592317147 + 238.088100911039 -0.985099344808 45.528063829960 + -0.985099344808 257.670353447231 -0.444817954891 + 45.528063829960 -0.444817954891 236.346700151217 Multipole analysis of the density --------------------------------- @@ -6870,18 +10632,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.006368 -0.010478 0.021420 -0.004574 - 1 0 1 0 0.547474 -0.818656 1.162962 0.203169 - 1 0 0 1 0.004174 -0.018467 0.026832 -0.004191 + 1 1 0 0 0.006367 -0.010476 0.021422 -0.004579 + 1 0 1 0 0.547465 -0.818659 1.162968 0.203156 + 1 0 0 1 0.004172 -0.018465 0.026834 -0.004197 - 2 2 0 0 -5.886098 -36.191610 -29.045323 59.350835 - 2 1 1 0 0.066274 -0.254280 -0.374992 0.695545 - 2 1 0 1 -2.296059 8.832711 11.945772 -23.074542 - 2 0 2 0 -7.748306 -35.999266 -29.952766 58.203726 - 2 0 1 1 0.018677 -0.178473 -0.281360 0.478510 - 2 0 0 2 -5.787071 -36.531025 -29.462490 60.206444 + 2 2 0 0 -5.885998 -36.191492 -29.045325 59.350819 + 2 1 1 0 0.066269 -0.254287 -0.374995 0.695551 + 2 1 0 1 -2.295977 8.832780 11.945767 -23.074523 + 2 0 2 0 -7.748188 -35.999198 -29.952802 58.203812 + 2 0 1 1 0.018674 -0.178477 -0.281362 0.478513 + 2 0 0 2 -5.786971 -36.530912 -29.462495 60.206436 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 24.0 434 + h 0.35 45 18.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -6897,26 +10719,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.750990 -1.844697 -1.731951 0.012942 0.008795 0.012840 - 2 h -1.927698 -1.759316 1.882127 0.004661 0.005225 -0.004505 - 3 h -0.620280 2.742698 -0.595475 0.001476 -0.006914 0.001471 - 4 h 1.861955 -1.737437 -1.964672 -0.004412 0.005210 0.004697 - 5 li 2.387849 1.631107 -2.378056 -0.012744 -0.007772 0.012754 - 6 li 1.678967 -1.961277 1.647030 -0.012749 0.009828 -0.012383 - 7 li -2.341494 1.605417 2.433518 0.012728 -0.007636 -0.013085 - 8 h 0.758456 2.665573 0.762205 -0.001901 -0.006736 -0.001788 + 1 li -1.750989 -1.844702 -1.731950 0.012942 0.008795 0.012840 + 2 h -1.927698 -1.759315 1.882127 0.004661 0.005226 -0.004505 + 3 h -0.620289 2.742701 -0.595484 0.001475 -0.006914 0.001470 + 4 h 1.861955 -1.737435 -1.964672 -0.004412 0.005210 0.004697 + 5 li 2.387847 1.631107 -2.378056 -0.012744 -0.007773 0.012754 + 6 li 1.678966 -1.961279 1.647029 -0.012749 0.009828 -0.012383 + 7 li -2.341495 1.605417 2.433516 0.012728 -0.007636 -0.013085 + 8 h 0.758468 2.665574 0.762216 -0.001901 -0.006736 -0.001787 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.49 | + | CPU | 0.00 | 0.26 | ---------------------------------------- - | WALL | 0.01 | 6.86 | + | WALL | 0.00 | 0.26 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -29.65439699 -2.0D-02 0.01309 0.00876 0.12085 0.21381 124.6 +@ 1 -29.65439696 -2.0D-02 0.01308 0.00876 0.12085 0.21381 9.1 Restricting large step in mode 1 eval= 3.5D-02 step= 6.4D-01 new= 3.0D-01 @@ -6952,9 +10774,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -6978,7 +10800,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6990,52 +10812,52 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 119.3 - Time prior to 1st pass: 119.3 + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6614032748 -5.18D+01 7.46D-04 9.41D-04 123.8 + d= 0,ls=0.0,diis 1 -29.6614031183 -5.18D+01 7.48D-04 9.40D-04 9.5 3.76D-04 9.12D-04 - d= 0,ls=0.0,diis 2 -29.6619307529 -5.27D-04 4.50D-04 1.73D-04 128.4 + d= 0,ls=0.0,diis 2 -29.6619305442 -5.27D-04 4.49D-04 1.73D-04 9.7 1.90D-04 1.51D-04 - d= 0,ls=0.0,diis 3 -29.6620516398 -1.21D-04 1.40D-04 2.91D-05 133.0 - 5.89D-05 2.69D-05 - d= 0,ls=0.0,diis 4 -29.6620803441 -2.87D-05 3.94D-05 4.39D-07 137.5 - 9.98D-06 2.90D-07 - d= 0,ls=0.0,diis 5 -29.6620806573 -3.13D-07 6.71D-06 7.63D-08 142.2 - 4.11D-06 5.48D-08 + d= 0,ls=0.0,diis 3 -29.6620514324 -1.21D-04 1.39D-04 2.91D-05 10.0 + 5.89D-05 2.68D-05 + d= 0,ls=0.0,diis 4 -29.6620801359 -2.87D-05 3.87D-05 4.39D-07 10.2 + 9.97D-06 2.89D-07 + d= 0,ls=0.0,diis 5 -29.6620804489 -3.13D-07 6.69D-06 7.61D-08 10.4 + 4.10D-06 5.47D-08 - Total DFT energy = -29.662080657266 - One electron energy = -82.779564892871 - Coulomb energy = 36.810784589390 - Exchange-Corr. energy = -5.877517148052 - Nuclear repulsion energy = 22.184216794267 + Total DFT energy = -29.662080448946 + One electron energy = -82.779560959004 + Coulomb energy = 36.810786283874 + Exchange-Corr. energy = -5.877516595673 + Nuclear repulsion energy = 22.184210821857 - Numeric. integr. density = 14.999989138817 + Numeric. integr. density = 14.999989143567 - Total iterative time = 22.9s + Total iterative time = 1.2s @@ -7047,947 +10869,1560 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.582417 5 Li s 61 0.428297 5 Li s + 118 0.077039 7 Li s 65 0.072248 5 Li s + 119 0.056077 7 Li s 83 -0.046467 5 Li dxx + 88 -0.046474 5 Li dzz 86 -0.046166 5 Li dyy + 131 0.031969 7 Li s 66 0.026866 5 Li px Vector 2 Occ=1.000000D+00 E=-1.780320D+00 MO Center= -1.2D+00, 8.6D-01, 1.3D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.582405 7 Li s 119 0.428440 7 Li s + 60 -0.076999 5 Li s 123 0.074628 7 Li s + 61 -0.057220 5 Li s 144 -0.046423 7 Li dyy + 146 -0.045964 7 Li dzz 141 -0.045550 7 Li dxx + 73 0.028691 5 Li s Vector 3 Occ=1.000000D+00 E=-1.762723D+00 MO Center= -2.6D-01, -1.0D+00, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.465752 1 Li s 89 0.357447 6 Li s - 2 0.341631 1 Li s 90 0.262636 6 Li s + 1 0.465763 1 Li s 89 0.357433 6 Li s + 2 0.341638 1 Li s 90 0.262626 6 Li s + 6 0.073999 1 Li s 94 0.065613 6 Li s + 102 -0.048415 6 Li s 24 -0.039166 1 Li dxx + 29 -0.039187 1 Li dzz 27 -0.038094 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.761741D+00 MO Center= 2.2D-01, -1.0D+00, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.466522 6 Li s 1 -0.358439 1 Li s - 90 0.340472 6 Li s 2 -0.261172 1 Li s - 14 -0.198579 1 Li s 102 0.193023 6 Li s + 89 0.466532 6 Li s 1 -0.358425 1 Li s + 90 0.340480 6 Li s 2 -0.261163 1 Li s + 14 -0.198519 1 Li s 102 0.192972 6 Li s + 98 0.063845 6 Li s 10 -0.057497 1 Li s + 112 -0.044974 6 Li dxx 117 -0.044687 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.502693D-01 + Vector 5 Occ=1.000000D+00 E=-4.502664D-01 MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.230185 3 H s 148 0.230284 8 H s - 149 0.155969 8 H s 42 0.155128 3 H s - 40 0.152052 3 H s 147 0.151919 8 H s + 41 0.230184 3 H s 148 0.230284 8 H s + 149 0.155966 8 H s 42 0.155125 3 H s + 40 0.152051 3 H s 147 0.151918 8 H s + 69 0.135886 5 Li s 127 0.136279 7 Li s + 65 0.117314 5 Li s 123 0.117452 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.037901D-01 + Vector 6 Occ=1.000000D+00 E=-3.037900D-01 MO Center= -1.7D-02, -7.7D-01, -1.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.203158 2 H s 52 0.202870 4 H s - 6 0.195501 1 Li s 94 0.194873 6 Li s - 31 0.177713 2 H s 51 0.177324 4 H s + 32 0.203153 2 H s 52 0.202865 4 H s + 6 0.195491 1 Li s 94 0.194862 6 Li s + 31 0.177715 2 H s 51 0.177325 4 H s + 30 0.117808 2 H s 50 0.117551 4 H s + 102 -0.116499 6 Li s 14 -0.114658 1 Li s Vector 7 Occ=1.000000D+00 E=-2.785638D-01 MO Center= -1.4D-02, -8.5D-01, -2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.222016 2 H s 52 -0.222459 4 H s - 31 0.195686 2 H s 51 -0.195972 4 H s - 65 -0.154114 5 Li s 123 0.153703 7 Li s + 32 0.222025 2 H s 52 -0.222468 4 H s + 31 0.195686 2 H s 51 -0.195971 4 H s + 65 -0.154110 5 Li s 123 0.153699 7 Li s + 30 0.129040 2 H s 50 -0.129231 4 H s + 131 -0.101215 7 Li s 73 0.100484 5 Li s - Vector 8 Occ=1.000000D+00 E=-2.139645D-01 + Vector 8 Occ=1.000000D+00 E=-2.139651D-01 MO Center= 1.8D-02, 1.0D+00, 2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.388786 8 H s 42 0.384447 3 H s - 150 -0.304191 8 H s 43 0.299281 3 H s - 14 0.185928 1 Li s 102 -0.177693 6 Li s - 96 -0.164937 6 Li py 94 -0.162008 6 Li s - 8 0.159580 1 Li py 41 0.158391 3 H s + 149 -0.388802 8 H s 42 0.384466 3 H s + 150 -0.304104 8 H s 43 0.299197 3 H s + 14 0.183108 1 Li s 102 -0.174887 6 Li s + 96 -0.164910 6 Li py 94 -0.161986 6 Li s + 8 0.159558 1 Li py 41 0.158393 3 H s - Vector 9 Occ=0.000000D+00 E=-1.500068D-01 + Vector 9 Occ=0.000000D+00 E=-1.500059D-01 MO Center= 5.2D-02, 1.5D+00, 1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.306599 5 Li s 127 0.302372 7 Li s + 69 0.306086 5 Li s 127 0.301869 7 Li s + 65 0.149861 5 Li s 123 0.146083 7 Li s + 73 0.126200 5 Li s 131 0.126259 7 Li s + 71 0.121970 5 Li py 129 0.118799 7 Li py + 10 0.116438 1 Li s 95 0.115541 6 Li px - Vector 10 Occ=0.000000D+00 E=-1.424949D-01 + Vector 10 Occ=0.000000D+00 E=-1.424940D-01 MO Center= 1.3D-02, 1.8D+00, 6.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.302858 7 Li s 69 0.299893 5 Li s - 131 -0.283193 7 Li s 73 0.280566 5 Li s - 65 0.257116 5 Li s 123 -0.257986 7 Li s - 71 0.207595 5 Li py 129 -0.207152 7 Li py - 130 -0.164528 7 Li pz 70 0.160528 5 Li px + 127 -0.302322 7 Li s 69 0.299357 5 Li s + 131 -0.291775 7 Li s 73 0.289128 5 Li s + 65 0.257155 5 Li s 123 -0.258027 7 Li s + 71 0.207797 5 Li py 129 -0.207355 7 Li py + 130 -0.164636 7 Li pz 70 0.160635 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.219256D-01 + Vector 11 Occ=0.000000D+00 E=-1.219226D-01 MO Center= -1.9D-01, -1.8D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.977775 1 Li s 131 -0.796546 7 Li s - 73 -0.789900 5 Li s 102 0.777794 6 Li s - 98 0.643963 6 Li s 10 0.611551 1 Li s - 33 -0.534699 2 H s 53 -0.535765 4 H s - 71 -0.201649 5 Li py 129 -0.201508 7 Li py + 14 1.008031 1 Li s 131 -0.825356 7 Li s + 73 -0.818550 5 Li s 102 0.804937 6 Li s + 98 0.640880 6 Li s 10 0.608268 1 Li s + 33 -0.534453 2 H s 53 -0.535514 4 H s + 71 -0.202263 5 Li py 129 -0.202118 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.184449D-01 + Vector 12 Occ=0.000000D+00 E=-1.184415D-01 MO Center= -2.0D-01, -5.2D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.914990 1 Li s 73 -1.165689 5 Li s - 131 -1.171466 7 Li s 98 0.909367 6 Li s - 10 0.820799 1 Li s 69 -0.648995 5 Li s - 127 -0.652235 7 Li s 100 0.638509 6 Li py - 12 0.496857 1 Li py 102 0.385506 6 Li s + 14 1.912174 1 Li s 131 -1.154415 7 Li s + 73 -1.148522 5 Li s 98 0.911381 6 Li s + 10 0.821689 1 Li s 69 -0.650748 5 Li s + 127 -0.653999 7 Li s 100 0.639525 6 Li py + 12 0.497236 1 Li py 102 0.354558 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.174647D-01 + Vector 13 Occ=0.000000D+00 E=-1.174628D-01 MO Center= 3.2D-01, -1.3D+00, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.268550 6 Li s 14 -2.491046 1 Li s - 150 -0.703892 8 H s 43 0.611501 3 H s - 12 0.397453 1 Li py 131 -0.391017 7 Li s - 73 -0.386296 5 Li s 149 -0.373318 8 H s - 10 0.363269 1 Li s 104 0.320775 6 Li py + 102 3.314727 6 Li s 14 -2.542185 1 Li s + 150 -0.703045 8 H s 43 0.610727 3 H s + 12 0.398566 1 Li py 131 -0.388509 7 Li s + 73 -0.383718 5 Li s 149 -0.373489 8 H s + 10 0.365900 1 Li s 104 0.325687 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.144836D-01 - MO Center= -5.0D-03, 2.7D-01, -1.1D-04, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.144787D-01 + MO Center= -5.0D-03, 2.7D-01, -8.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.255433 7 Li px 70 0.251296 5 Li px - 72 0.250514 5 Li pz 130 -0.245325 7 Li pz - 66 0.188703 5 Li px 124 -0.189027 7 Li px - 68 0.186712 5 Li pz 126 -0.187205 7 Li pz - 13 0.156478 1 Li pz 11 -0.155387 1 Li px + 128 -0.255780 7 Li px 70 0.251575 5 Li px + 72 0.250837 5 Li pz 130 -0.245567 7 Li pz + 66 0.188677 5 Li px 124 -0.188983 7 Li px + 68 0.186669 5 Li pz 126 -0.187181 7 Li pz + 13 0.156763 1 Li pz 11 -0.155684 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.669131D-02 - MO Center= 6.1D-02, 2.0D+00, 3.6D-02, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.666501D-02 + MO Center= 6.0D-02, 2.0D+00, 3.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.798105 7 Li s 73 -1.779918 5 Li s - 14 1.722744 1 Li s 102 1.657298 6 Li s - 43 0.793017 3 H s 150 0.709661 8 H s - 72 -0.615629 5 Li pz 128 -0.600046 7 Li px - 130 0.582525 7 Li pz 70 0.579579 5 Li px + 131 -1.834690 7 Li s 73 -1.815782 5 Li s + 14 1.757018 1 Li s 102 1.695685 6 Li s + 43 0.797863 3 H s 150 0.714232 8 H s + 72 -0.617652 5 Li pz 128 -0.602012 7 Li px + 130 0.584333 7 Li pz 70 0.581395 5 Li px - Vector 16 Occ=0.000000D+00 E=-9.133276D-02 - MO Center= -3.0D-02, -9.8D-01, -8.3D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.129862D-02 + MO Center= -2.9D-02, -9.7D-01, -7.9D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.045541 5 Li s 131 -2.026037 7 Li s - 127 1.361930 7 Li s 69 -1.350966 5 Li s - 33 0.664288 2 H s 53 -0.658915 4 H s - 72 -0.522577 5 Li pz 128 0.519234 7 Li px - 130 -0.511677 7 Li pz 70 0.499060 5 Li px + 73 2.194654 5 Li s 131 -2.174823 7 Li s + 127 1.367414 7 Li s 69 -1.356516 5 Li s + 33 0.669228 2 H s 53 -0.663789 4 H s + 72 -0.523560 5 Li pz 128 0.520167 7 Li px + 130 -0.512525 7 Li pz 70 0.499895 5 Li px - Vector 17 Occ=0.000000D+00 E=-8.593270D-02 - MO Center= 6.8D-03, 1.7D+00, 1.6D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.586457D-02 + MO Center= 7.4D-03, 1.7D+00, 1.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.042213 6 Li s 14 6.913825 1 Li s - 10 -3.465086 1 Li s 98 3.467755 6 Li s - 104 -0.948500 6 Li py 15 0.883106 1 Li px - 17 0.875351 1 Li pz 16 0.865196 1 Li py - 103 0.860114 6 Li px 105 0.842185 6 Li pz + 102 -7.187241 6 Li s 14 7.050338 1 Li s + 10 -3.470944 1 Li s 98 3.474184 6 Li s + 104 -0.953161 6 Li py 15 0.894632 1 Li px + 17 0.886492 1 Li pz 16 0.868254 1 Li py + 103 0.871551 6 Li px 105 0.853820 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.440191D-02 - MO Center= 2.3D-02, 1.0D+00, 2.9D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.428880D-02 + MO Center= 2.2D-02, 1.0D+00, 2.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.465320 5 Li s 131 1.452137 7 Li s - 10 -1.317406 1 Li s 98 -1.291333 6 Li s - 14 -0.683348 1 Li s 102 -0.574796 6 Li s - 33 0.499800 2 H s 53 0.499723 4 H s - 75 -0.375192 5 Li py 133 -0.373103 7 Li py + 73 1.492106 5 Li s 131 1.481256 7 Li s + 10 -1.315208 1 Li s 98 -1.286974 6 Li s + 14 -0.690788 1 Li s 102 -0.619402 6 Li s + 33 0.513615 2 H s 53 0.513455 4 H s + 75 -0.389578 5 Li py 133 -0.387544 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.814237D-02 - MO Center= -1.1D-02, -4.2D-01, -1.7D-02, r^2= 3.1D+01 + Vector 19 Occ=0.000000D+00 E=-6.803490D-02 + MO Center= -1.0D-02, -4.1D-01, -1.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.953923 2 H s 53 -0.955450 4 H s - 72 0.895457 5 Li pz 128 -0.878701 7 Li px - 130 0.878538 7 Li pz 70 -0.867353 5 Li px - 73 0.791298 5 Li s 69 0.770638 5 Li s - 131 -0.769711 7 Li s 127 -0.759339 7 Li s + 73 0.982625 5 Li s 33 0.976883 2 H s + 53 -0.978590 4 H s 131 -0.964012 7 Li s + 72 0.907991 5 Li pz 128 -0.891085 7 Li px + 130 0.891487 7 Li pz 70 -0.880082 5 Li px + 69 0.779961 5 Li s 127 -0.768627 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.265713D-02 - MO Center= 2.2D-01, 3.3D+00, -2.0D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.241968D-02 + MO Center= 8.9D-02, 3.4D+00, 9.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.227465 5 Li s 131 -3.725090 7 Li s - 127 1.728211 7 Li s 129 -1.216437 7 Li py - 69 -1.093813 5 Li s 71 1.055288 5 Li py - 74 -0.954249 5 Li px 76 0.948039 5 Li pz - 33 -0.912757 2 H s 14 -0.813737 1 Li s + 73 5.383411 5 Li s 131 -5.111084 7 Li s + 127 1.565380 7 Li s 69 -1.437237 5 Li s + 129 -1.201190 7 Li py 71 1.168899 5 Li py + 76 1.002267 5 Li pz 74 -0.983549 5 Li px + 134 0.967851 7 Li pz 132 -0.963025 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.263571D-02 - MO Center= -5.7D-01, -1.4D+00, -1.7D-01, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.232110D-02 + MO Center= -4.8D-01, -1.6D+00, -4.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.755545 7 Li s 14 4.343298 1 Li s - 73 -3.053168 5 Li s 102 2.739489 6 Li s - 69 -1.903802 5 Li s 43 1.731483 3 H s - 53 1.482716 4 H s 127 -1.373576 7 Li s - 98 1.336347 6 Li s 33 1.238396 2 H s + 14 4.890717 1 Li s 131 -3.912743 7 Li s + 73 -3.565138 5 Li s 43 1.919985 3 H s + 102 1.849595 6 Li s 69 -1.753308 5 Li s + 127 -1.659875 7 Li s 98 1.547417 6 Li s + 53 1.435215 4 H s 33 1.389933 2 H s - Vector 22 Occ=0.000000D+00 E=-6.197170D-02 - MO Center= 2.5D-01, -2.2D+00, 2.4D-01, r^2= 3.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.172041D-02 + MO Center= 3.2D-01, -2.2D+00, 3.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.381429 6 Li s 10 2.991420 1 Li s - 150 2.682666 8 H s 98 -2.538990 6 Li s - 43 -1.991884 3 H s 131 -1.791582 7 Li s - 73 -1.618764 5 Li s 12 1.220784 1 Li py - 100 -1.065522 6 Li py 16 0.913502 1 Li py + 102 5.088603 6 Li s 10 3.021008 1 Li s + 150 2.776152 8 H s 98 -2.468214 6 Li s + 43 -1.961964 3 H s 131 -1.961284 7 Li s + 73 -1.752364 5 Li s 14 -1.682421 1 Li s + 12 1.241274 1 Li py 100 -1.048277 6 Li py - Vector 23 Occ=0.000000D+00 E=-6.117313D-02 - MO Center= 6.4D-02, 1.5D+00, 4.8D-02, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-6.086703D-02 + MO Center= 4.3D-02, 1.5D+00, 2.4D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.200123 5 Li px 76 1.196354 5 Li pz - 132 -1.198235 7 Li px 134 -1.174201 7 Li pz - 70 0.547858 5 Li px 72 0.540324 5 Li pz - 128 -0.536673 7 Li px 130 -0.531425 7 Li pz - 13 -0.425895 1 Li pz 17 -0.416552 1 Li pz + 74 1.225159 5 Li px 76 1.203247 5 Li pz + 132 -1.204795 7 Li px 134 -1.201761 7 Li pz + 70 0.597854 5 Li px 72 0.590857 5 Li pz + 128 -0.586944 7 Li px 130 -0.579523 7 Li pz + 13 -0.484801 1 Li pz 17 -0.480711 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.964641D-02 - MO Center= 1.4D-01, -1.4D+00, -1.7D-01, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.947701D-02 + MO Center= 1.1D-01, -1.6D-01, 6.5D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.445834 1 Li pz 103 2.447797 6 Li px - 13 1.613983 1 Li pz 99 1.612813 6 Li px - 76 -1.544453 5 Li pz 74 -1.503355 5 Li px - 105 -1.497024 6 Li pz 15 -1.473644 1 Li px - 72 -1.169865 5 Li pz 70 -1.130861 5 Li px + 104 -2.612231 6 Li py 16 2.577585 1 Li py + 103 -1.621206 6 Li px 12 1.556871 1 Li py + 100 -1.561400 6 Li py 17 -1.525614 1 Li pz + 76 1.473735 5 Li pz 74 1.390478 5 Li px + 99 -1.213878 6 Li px 132 1.181137 7 Li px - Vector 25 Occ=0.000000D+00 E=-5.961326D-02 - MO Center= -1.3D-01, -3.1D-01, 2.1D-01, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.940794D-02 + MO Center= -9.6D-02, -1.6D+00, 3.8D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.533578 6 Li py 16 2.485420 1 Li py - 105 -2.047549 6 Li pz 15 -1.981983 1 Li px - 132 1.728146 7 Li px 134 1.585889 7 Li pz - 12 1.434035 1 Li py 100 -1.441157 6 Li py - 101 -1.428415 6 Li pz 11 -1.386428 1 Li px + 105 2.218747 6 Li pz 15 2.166264 1 Li px + 17 -1.799346 1 Li pz 103 -1.750525 6 Li px + 101 1.525120 6 Li pz 11 1.494523 1 Li px + 132 -1.222468 7 Li px 13 -1.203462 1 Li pz + 134 -1.205907 7 Li pz 99 -1.165837 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.894983D-02 - MO Center= -2.5D-02, 1.2D+00, -4.8D-03, r^2= 3.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.871658D-02 + MO Center= -2.0D-02, 1.2D+00, 1.0D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -13.248471 5 Li s 131 -13.176555 7 Li s - 102 12.971319 6 Li s 14 12.872393 1 Li s - 98 5.072593 6 Li s 10 4.883672 1 Li s - 69 -4.122530 5 Li s 127 -4.120770 7 Li s - 75 2.586897 5 Li py 133 2.567875 7 Li py + 73 -12.983930 5 Li s 131 -12.904805 7 Li s + 14 12.707189 1 Li s 102 12.625361 6 Li s + 98 5.152108 6 Li s 10 4.962948 1 Li s + 69 -4.225522 5 Li s 127 -4.224266 7 Li s + 75 2.521919 5 Li py 133 2.502853 7 Li py - Vector 27 Occ=0.000000D+00 E=-5.436430D-02 - MO Center= 1.2D-02, -2.8D+00, 4.3D-04, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.359584D-02 + MO Center= 2.7D-03, -2.7D+00, -9.5D-03, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.583988 6 Li s 10 1.471222 1 Li s - 102 1.034598 6 Li s 53 -1.003601 4 H s - 131 -1.008243 7 Li s 33 -0.996611 2 H s - 73 -0.959397 5 Li s 127 -0.844282 7 Li s - 69 -0.824993 5 Li s 14 0.721748 1 Li s + 14 1.660373 1 Li s 98 -1.607974 6 Li s + 10 -1.495612 1 Li s 102 1.473365 6 Li s + 73 -1.457242 5 Li s 131 -1.414460 7 Li s + 53 0.955822 4 H s 33 0.948098 2 H s + 127 0.851460 7 Li s 69 0.830675 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.663448D-02 - MO Center= -6.1D-03, -6.4D-01, 7.5D-04, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.627042D-02 + MO Center= -5.3D-03, -5.7D-01, 2.3D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.610853 5 Li s 131 -27.506535 7 Li s - 69 7.275251 5 Li s 127 -7.284130 7 Li s - 75 -3.102319 5 Li py 133 3.066621 7 Li py - 134 2.991739 7 Li pz 74 -2.953881 5 Li px - 76 2.902706 5 Li pz 132 -2.878612 7 Li px + 73 26.867354 5 Li s 131 -26.798726 7 Li s + 69 7.392225 5 Li s 127 -7.406953 7 Li s + 75 -2.991668 5 Li py 133 2.960942 7 Li py + 134 2.926768 7 Li pz 74 -2.887376 5 Li px + 76 2.841818 5 Li pz 132 -2.820358 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.556046D-02 - MO Center= 4.0D-03, -8.2D-01, -2.1D-03, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.514670D-02 + MO Center= 2.1D-03, -7.0D-01, -3.6D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.007936 1 Li s 102 29.828648 6 Li s - 131 -29.471014 7 Li s 73 -29.151281 5 Li s - 10 6.252986 1 Li s 98 6.215861 6 Li s - 104 5.594452 6 Li py 16 5.356543 1 Li py - 127 -4.624107 7 Li s 69 -4.540751 5 Li s + 14 28.923817 1 Li s 102 28.503625 6 Li s + 131 -28.255591 7 Li s 73 -27.965002 5 Li s + 10 6.459939 1 Li s 98 6.436799 6 Li s + 104 5.370524 6 Li py 16 5.176456 1 Li py + 127 -4.703882 7 Li s 69 -4.625522 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.164587D-02 - MO Center= -2.0D-01, -6.5D-01, -2.0D-01, r^2= 5.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.067438D-02 + MO Center= -2.5D-01, -3.2D-01, -2.5D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.369365 8 H s 43 4.217082 3 H s - 102 3.473546 6 Li s 131 -1.877023 7 Li s - 73 -1.587353 5 Li s 16 1.535522 1 Li py - 98 1.357438 6 Li s 100 1.134620 6 Li py - 104 -1.020299 6 Li py 10 -0.980277 1 Li s + 102 9.135626 6 Li s 14 -5.362080 1 Li s + 150 -4.293416 8 H s 43 4.151840 3 H s + 131 -1.985479 7 Li s 73 -1.746965 5 Li s + 98 1.222951 6 Li s 16 1.089125 1 Li py + 100 1.065711 6 Li py 132 -0.984649 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.107140D-02 - MO Center= 2.6D-01, 1.6D+00, 1.4D-01, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-4.028984D-02 + MO Center= 3.1D-01, 1.6D+00, 2.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.679554 1 Li s 131 -10.639845 7 Li s - 73 -10.218588 5 Li s 102 10.165019 6 Li s - 75 2.334377 5 Li py 133 2.340131 7 Li py - 104 1.517217 6 Li py 16 1.258123 1 Li py - 98 -0.953690 6 Li s 10 -0.840521 1 Li s + 14 11.606090 1 Li s 131 -10.804901 7 Li s + 73 -10.458276 5 Li s 102 9.673410 6 Li s + 75 2.345057 5 Li py 133 2.345064 7 Li py + 104 1.555834 6 Li py 16 1.326371 1 Li py + 17 0.798202 1 Li pz 15 0.788307 1 Li px - Vector 32 Occ=0.000000D+00 E=-3.944903D-02 - MO Center= -7.9D-02, -1.0D+00, 3.1D-02, r^2= 8.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.834099D-02 + MO Center= -7.2D-02, -1.1D+00, 2.5D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.906002 5 Li s 131 -23.710625 7 Li s - 134 4.363355 7 Li pz 74 -4.305716 5 Li px - 76 4.325000 5 Li pz 132 -4.252417 7 Li px - 15 -1.238620 1 Li px 17 1.218290 1 Li pz - 105 1.209303 6 Li pz 103 -1.201464 6 Li px + 73 22.367157 5 Li s 131 -22.188090 7 Li s + 134 4.158056 7 Li pz 76 4.130291 5 Li pz + 74 -4.100585 5 Li px 132 -4.056899 7 Li px + 15 -1.098696 1 Li px 17 1.085844 1 Li pz + 105 1.076819 6 Li pz 103 -1.064469 6 Li px - Vector 33 Occ=0.000000D+00 E=-3.543742D-02 - MO Center= 2.0D-02, 8.6D-01, 2.6D-02, r^2= 9.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.396938D-02 + MO Center= 4.0D-02, 6.8D-01, 4.6D-02, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.168495 1 Li s 102 -75.466041 6 Li s - 15 8.846427 1 Li px 17 8.754990 1 Li pz - 103 8.687590 6 Li px 105 8.544076 6 Li pz - 104 -5.960055 6 Li py 16 5.314225 1 Li py - 98 3.789435 6 Li s 10 -3.673755 1 Li s + 14 68.974647 1 Li s 102 -69.075440 6 Li s + 15 8.234039 1 Li px 17 8.150834 1 Li pz + 103 8.088839 6 Li px 105 7.953640 6 Li pz + 104 -5.353640 6 Li py 16 4.774995 1 Li py + 98 4.627459 6 Li s 10 -4.522668 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.016974D-02 - MO Center= 2.8D-02, 2.1D+00, 3.7D-02, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.872315D-02 + MO Center= 6.4D-03, 2.2D+00, 1.5D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.355378 1 Li s 102 11.394340 6 Li s - 73 -11.033840 5 Li s 131 -11.018847 7 Li s - 127 2.751224 7 Li s 69 2.734031 5 Li s - 75 2.711608 5 Li py 133 2.681761 7 Li py - 134 2.120937 7 Li pz 74 2.074452 5 Li px + 102 12.413756 6 Li s 14 11.874386 1 Li s + 73 -11.799844 5 Li s 131 -11.778794 7 Li s + 75 2.830542 5 Li py 133 2.799658 7 Li py + 127 2.618976 7 Li s 69 2.601677 5 Li s + 134 2.223439 7 Li pz 74 2.173822 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.619271D-02 - MO Center= 7.0D-02, 3.8D+00, 7.6D-02, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.472629D-02 + MO Center= 1.0D-01, 3.9D+00, 1.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.125566 5 Li s 131 -50.043863 7 Li s - 75 -8.517918 5 Li py 133 8.446381 7 Li py - 134 6.068974 7 Li pz 74 -5.970148 5 Li px - 76 5.721731 5 Li pz 132 -5.666604 7 Li px - 17 4.923109 1 Li pz 105 4.931578 6 Li pz + 73 50.913797 5 Li s 131 -50.763890 7 Li s + 75 -8.149921 5 Li py 133 8.063171 7 Li py + 134 6.599051 7 Li pz 74 -6.503135 5 Li px + 76 6.155017 5 Li pz 132 -6.085315 7 Li px + 15 -4.666248 1 Li px 17 4.677363 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.419521D-02 - MO Center= 6.3D-03, -2.0D+00, -7.5D-02, r^2= 7.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.293748D-02 + MO Center= -2.5D-02, -2.1D+00, -5.3D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.836863 5 Li s 127 -5.063055 7 Li s - 69 5.023315 5 Li s 131 -4.819003 7 Li s - 76 3.467318 5 Li pz 74 -3.387396 5 Li px - 132 -3.327638 7 Li px 134 3.287852 7 Li pz - 133 -2.536055 7 Li py 17 -2.452222 1 Li pz + 127 -4.842175 7 Li s 69 4.810641 5 Li s + 133 -3.521448 7 Li py 75 3.448061 5 Li py + 17 -3.042428 1 Li pz 105 -3.038806 6 Li pz + 103 2.994747 6 Li px 15 2.936970 1 Li px + 76 2.638579 5 Li pz 132 -2.583256 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.389651D-02 - MO Center= -1.1D-01, -1.2D+00, -2.6D-02, r^2= 8.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.209940D-02 + MO Center= -1.2D-02, 9.7D-02, -6.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.252596 1 Li s 131 -48.371537 7 Li s - 73 -47.759146 5 Li s 102 47.208201 6 Li s - 104 8.229231 6 Li py 16 7.973847 1 Li py - 75 6.999953 5 Li py 133 6.960741 7 Li py - 134 5.587066 7 Li pz 74 5.301215 5 Li px + 17 6.333217 1 Li pz 105 -6.007165 6 Li pz + 103 5.778975 6 Li px 15 -5.163673 1 Li px + 76 -4.766167 5 Li pz 134 4.380001 7 Li pz + 14 4.051937 1 Li s 132 4.007037 7 Li px + 73 -3.957916 5 Li s 74 -3.924655 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.351290D-02 - MO Center= -3.3D-03, 5.1D-02, -2.1D-02, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.205937D-02 + MO Center= 1.7D-01, -1.4D+00, 2.1D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.970810 1 Li pz 103 -5.951975 6 Li px - 105 5.757608 6 Li pz 15 5.701196 1 Li px - 74 4.331394 5 Li px 132 -4.339380 7 Li px - 76 4.277249 5 Li pz 134 -4.131798 7 Li pz - 13 1.341653 1 Li pz 99 1.330513 6 Li px + 102 49.779886 6 Li s 131 -48.533882 7 Li s + 73 -47.871070 5 Li s 14 46.961536 1 Li s + 16 8.985935 1 Li py 104 7.293726 6 Li py + 75 6.970329 5 Li py 133 7.003133 7 Li py + 74 6.007978 5 Li px 103 -5.708111 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.307085D-02 - MO Center= -1.6D-02, -7.7D-01, -2.7D-03, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.197006D-02 + MO Center= -3.1D-01, -7.9D-01, -2.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.353658 6 Li s 14 19.035080 1 Li s - 16 -6.413224 1 Li py 105 6.022554 6 Li pz - 104 5.958521 6 Li py 103 5.891287 6 Li px - 15 5.833926 1 Li px 17 5.545205 1 Li pz - 132 -3.020201 7 Li px 134 -3.018743 7 Li pz + 14 25.336473 1 Li s 102 -10.956595 6 Li s + 104 7.240745 6 Li py 131 -7.224823 7 Li s + 73 -7.101992 5 Li s 15 6.561705 1 Li px + 17 5.973833 1 Li pz 105 5.338682 6 Li pz + 16 -5.227583 1 Li py 103 4.869646 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.764759D-02 - MO Center= 5.8D-03, -3.9D-01, 5.7D-03, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.689747D-02 + MO Center= 1.5D-02, -5.3D-01, 1.3D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -117.992990 6 Li s 14 116.813543 1 Li s - 10 20.643755 1 Li s 98 -20.580653 6 Li s - 15 14.150802 1 Li px 17 13.957976 1 Li pz - 103 13.977629 6 Li px 105 13.744339 6 Li pz - 104 -8.451240 6 Li py 16 7.266377 1 Li py + 102 -121.425666 6 Li s 14 119.749074 1 Li s + 10 20.712455 1 Li s 98 -20.733164 6 Li s + 15 14.472484 1 Li px 17 14.272585 1 Li pz + 103 14.341582 6 Li px 105 14.101938 6 Li pz + 104 -8.838380 6 Li py 16 7.560356 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.646189D-02 - MO Center= -5.0D-02, -2.5D+00, -6.0D-02, r^2= 4.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.546066D-02 + MO Center= -5.0D-02, -2.6D+00, -6.1D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.500676 6 Li s 69 9.892805 5 Li s - 127 9.929755 7 Li s 131 8.658868 7 Li s - 73 8.577801 5 Li s 98 -7.805860 6 Li s - 14 -7.523399 1 Li s 10 -7.143393 1 Li s - 100 -3.812209 6 Li py 12 -3.689170 1 Li py + 69 9.762781 5 Li s 127 9.798511 7 Li s + 98 -7.727120 6 Li s 10 -7.326158 1 Li s + 102 -6.785180 6 Li s 131 5.676348 7 Li s + 73 5.596407 5 Li s 14 -5.256651 1 Li s + 100 -3.753379 6 Li py 12 -3.656148 1 Li py - Vector 42 Occ=0.000000D+00 E=-9.908189D-03 - MO Center= -6.2D-03, -2.3D-01, -8.2D-03, r^2= 5.6D+01 + Vector 42 Occ=0.000000D+00 E=-9.297484D-03 + MO Center= -8.7D-03, -2.9D-01, -1.3D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.179273 1 Li px 105 1.185106 6 Li pz - 17 -1.163736 1 Li pz 103 -1.153497 6 Li px - 13 0.817085 1 Li pz 128 -0.818595 7 Li px - 70 0.799575 5 Li px 72 0.802678 5 Li pz - 99 0.801449 6 Li px 101 -0.789818 6 Li pz + 15 1.255135 1 Li px 105 1.249194 6 Li pz + 17 -1.239757 1 Li pz 103 -1.216842 6 Li px + 13 0.824294 1 Li pz 99 0.810617 6 Li px + 128 -0.806621 7 Li px 101 -0.799276 6 Li pz + 70 0.793066 5 Li px 11 -0.786050 1 Li px - Vector 43 Occ=0.000000D+00 E= 5.751496D-04 - MO Center= 4.1D-02, 1.3D-01, 4.5D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 8.692999D-04 + MO Center= 4.2D-02, 9.9D-02, 4.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.679443 1 Li s 102 -43.608763 6 Li s - 10 16.533976 1 Li s 98 -16.425670 6 Li s - 150 -5.337322 8 H s 43 5.157092 3 H s - 11 4.792782 1 Li px 13 4.747772 1 Li pz - 99 4.734603 6 Li px 101 4.676609 6 Li pz + 14 42.291037 1 Li s 102 -42.181895 6 Li s + 10 16.361440 1 Li s 98 -16.262060 6 Li s + 150 -5.352962 8 H s 43 5.172857 3 H s + 11 4.743840 1 Li px 13 4.698899 1 Li pz + 99 4.687516 6 Li px 101 4.630353 6 Li pz - Vector 44 Occ=0.000000D+00 E= 5.683482D-03 - MO Center= -6.4D-04, 7.0D-01, 1.3D-02, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 5.966239D-03 + MO Center= -1.2D-03, 6.7D-01, 1.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.059624 5 Li s 131 -25.552638 7 Li s - 74 -4.459665 5 Li px 76 4.451206 5 Li pz - 134 4.454154 7 Li pz 132 -4.364505 7 Li px - 33 -4.227290 2 H s 53 4.146087 4 H s - 127 3.048832 7 Li s 69 -2.964372 5 Li s + 73 26.621428 5 Li s 131 -26.140078 7 Li s + 74 -4.537948 5 Li px 76 4.525765 5 Li pz + 134 4.536580 7 Li pz 132 -4.440915 7 Li px + 33 -4.291858 2 H s 53 4.211944 4 H s + 127 2.866213 7 Li s 69 -2.781461 5 Li s - Vector 45 Occ=0.000000D+00 E= 6.000914D-03 - MO Center= 3.4D-02, 1.0D+00, -3.1D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 6.306259D-03 + MO Center= 3.3D-02, 1.0D+00, -3.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.242626 1 Li s 131 -21.922128 7 Li s - 73 -21.560577 5 Li s 102 20.693776 6 Li s - 69 -3.471131 5 Li s 127 -3.329671 7 Li s - 16 3.208876 1 Li py 104 3.187486 6 Li py - 75 3.119556 5 Li py 133 3.073690 7 Li py + 14 21.753914 1 Li s 131 -21.468048 7 Li s + 73 -21.086259 5 Li s 102 20.270498 6 Li s + 69 -3.627163 5 Li s 127 -3.493242 7 Li s + 16 3.142442 1 Li py 104 3.118140 6 Li py + 75 3.036132 5 Li py 133 2.993005 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.069166D-02 - MO Center= 2.9D-02, 3.9D-01, -1.2D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.095439D-02 + MO Center= 2.8D-02, 3.8D-01, -1.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.815805 7 Li s 73 25.477336 5 Li s - 127 -6.960034 7 Li s 69 6.587215 5 Li s - 75 -3.916624 5 Li py 133 3.910782 7 Li py - 53 3.315331 4 H s 130 3.288093 7 Li pz - 70 -3.189092 5 Li px 72 3.196236 5 Li pz + 131 -25.142227 7 Li s 73 24.823377 5 Li s + 127 -7.018829 7 Li s 69 6.654705 5 Li s + 75 -3.916922 5 Li py 133 3.909907 7 Li py + 130 3.297550 7 Li pz 53 3.253159 4 H s + 70 -3.199895 5 Li px 72 3.208891 5 Li pz - Vector 47 Occ=0.000000D+00 E= 1.199143D-02 - MO Center= -3.2D-02, 5.3D-01, 4.6D-02, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.229885D-02 + MO Center= -3.2D-02, 5.4D-01, 4.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.525320 5 Li s 127 10.314368 7 Li s - 98 -5.992727 6 Li s 10 -5.752812 1 Li s - 131 -4.736449 7 Li s 73 -4.099362 5 Li s - 14 3.976001 1 Li s 33 -3.772367 2 H s - 53 -3.688066 4 H s 71 -3.332222 5 Li py + 69 10.468092 5 Li s 127 10.261097 7 Li s + 98 -5.938589 6 Li s 10 -5.722396 1 Li s + 131 -5.111549 7 Li s 73 -4.510532 5 Li s + 14 4.349214 1 Li s 33 -3.757374 2 H s + 102 3.753632 6 Li s 53 -3.676793 4 H s - Vector 48 Occ=0.000000D+00 E= 2.740494D-02 - MO Center= 3.9D-02, 5.3D-01, 1.5D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.769505D-02 + MO Center= 4.0D-02, 5.0D-01, 1.4D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.192640 5 Li s 127 13.133273 7 Li s - 102 -9.372922 6 Li s 14 -8.592860 1 Li s - 131 8.154225 7 Li s 73 7.690516 5 Li s - 43 -7.173401 3 H s 150 -6.763755 8 H s - 33 -4.746147 2 H s 53 -4.655850 4 H s + 69 13.196403 5 Li s 127 13.132730 7 Li s + 102 -9.677846 6 Li s 14 -8.859188 1 Li s + 131 8.459173 7 Li s 73 7.964681 5 Li s + 43 -7.148972 3 H s 150 -6.736699 8 H s + 33 -4.817808 2 H s 53 -4.725034 4 H s - Vector 49 Occ=0.000000D+00 E= 3.025170D-02 - MO Center= -2.6D-02, -2.7D-01, 1.6D-02, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 3.048988D-02 + MO Center= -2.7D-02, -2.7D-01, 1.6D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.259213 5 Li s 131 -29.401380 7 Li s - 127 7.319795 7 Li s 69 -6.995864 5 Li s - 53 -3.911252 4 H s 33 3.829446 2 H s - 134 3.623267 7 Li pz 74 -3.539644 5 Li px - 76 3.467369 5 Li pz 132 -3.468010 7 Li px + 73 29.890245 5 Li s 131 -30.022595 7 Li s + 127 7.275187 7 Li s 69 -6.945368 5 Li s + 53 -3.890295 4 H s 33 3.803525 2 H s + 134 3.692203 7 Li pz 74 -3.609112 5 Li px + 76 3.533087 5 Li pz 132 -3.534223 7 Li px - Vector 50 Occ=0.000000D+00 E= 3.246931D-02 - MO Center= -3.3D-02, -5.9D-01, -3.4D-02, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 3.276783D-02 + MO Center= -3.3D-02, -6.0D-01, -3.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 59.412738 1 Li s 102 -59.118734 6 Li s - 98 20.418806 6 Li s 10 -20.242820 1 Li s - 15 6.870563 1 Li px 17 6.833159 1 Li pz - 103 6.686155 6 Li px 105 6.592355 6 Li pz - 104 -4.868254 6 Li py 16 4.459797 1 Li py + 14 60.833127 1 Li s 102 -60.526017 6 Li s + 98 20.284176 6 Li s 10 -20.120774 1 Li s + 15 7.039717 1 Li px 17 7.002837 1 Li pz + 103 6.850498 6 Li px 105 6.755702 6 Li pz + 104 -4.992870 6 Li py 16 4.574808 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.655756D-02 - MO Center= 1.9D-02, 6.6D-02, -3.6D-03, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.673595D-02 + MO Center= 1.3D-02, 7.1D-02, -9.1D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.367526 6 Li s 14 -20.330565 1 Li s - 98 -8.115356 6 Li s 10 7.033638 1 Li s - 150 -4.902857 8 H s 43 4.075150 3 H s - 103 -1.985475 6 Li px 105 -1.977470 6 Li pz - 15 -1.909559 1 Li px 17 -1.860631 1 Li pz + 102 -22.673920 6 Li s 14 20.948087 1 Li s + 98 8.051497 6 Li s 10 -7.131883 1 Li s + 150 4.828053 8 H s 43 -4.084129 3 H s + 103 2.012622 6 Li px 105 2.004922 6 Li pz + 15 1.963554 1 Li px 17 1.914418 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.708892D-02 - MO Center= -3.3D-02, 2.7D-01, -3.8D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.727183D-02 + MO Center= -2.8D-02, 2.9D-01, -3.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.614529 1 Li s 73 -25.670585 5 Li s - 131 -25.564540 7 Li s 102 24.697500 6 Li s - 69 16.377627 5 Li s 127 16.410115 7 Li s - 10 -14.270789 1 Li s 98 -13.237898 6 Li s - 43 -8.685722 3 H s 150 -7.449542 8 H s + 14 26.594328 1 Li s 73 -25.807848 5 Li s + 131 -25.706556 7 Li s 102 24.979235 6 Li s + 69 16.391394 5 Li s 127 16.424963 7 Li s + 10 -14.191289 1 Li s 98 -13.260152 6 Li s + 43 -8.689167 3 H s 150 -7.499074 8 H s - Vector 53 Occ=0.000000D+00 E= 4.519132D-02 - MO Center= -1.9D-02, -9.6D-02, 4.7D-03, r^2= 2.4D+01 + Vector 53 Occ=0.000000D+00 E= 4.543090D-02 + MO Center= -2.0D-02, -9.8D-02, 5.0D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.611689 6 Li px 15 2.505275 1 Li px - 17 -2.435295 1 Li pz 105 2.419857 6 Li pz - 13 2.153308 1 Li pz 101 -2.132624 6 Li pz - 99 2.091254 6 Li px 11 -2.078915 1 Li px - 132 -1.950134 7 Li px 74 1.882138 5 Li px + 103 -2.684559 6 Li px 15 2.579859 1 Li px + 17 -2.468783 1 Li pz 105 2.455231 6 Li pz + 13 2.163595 1 Li pz 101 -2.143460 6 Li pz + 99 2.095161 6 Li px 11 -2.083920 1 Li px + 132 -2.007387 7 Li px 74 1.940737 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.566318D-02 - MO Center= 2.6D-03, -1.7D+00, -8.3D-03, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 4.581205D-02 + MO Center= 3.3D-03, -1.7D+00, -9.1D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.411193 6 Li s 14 19.662765 1 Li s - 131 -19.585900 7 Li s 73 -19.486881 5 Li s - 69 9.048954 5 Li s 127 9.093850 7 Li s - 98 -6.406640 6 Li s 10 -6.002162 1 Li s - 33 -5.861922 2 H s 53 -5.841558 4 H s + 102 21.015480 6 Li s 14 20.257590 1 Li s + 73 -20.079506 5 Li s 131 -20.174887 7 Li s + 69 9.091349 5 Li s 127 9.134539 7 Li s + 98 -6.519284 6 Li s 10 -6.119170 1 Li s + 33 -5.781048 2 H s 53 -5.762339 4 H s - Vector 55 Occ=0.000000D+00 E= 5.097686D-02 - MO Center= -2.0D-02, -8.9D-01, -2.1D-02, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.117551D-02 + MO Center= -2.0D-02, -9.1D-01, -2.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.350224 6 Li s 14 27.190385 1 Li s - 103 4.610468 6 Li px 15 4.572742 1 Li px - 105 4.573018 6 Li pz 17 4.472725 1 Li pz - 10 -3.353076 1 Li s 98 3.358764 6 Li s - 12 2.485176 1 Li py 100 -2.390839 6 Li py + 102 -27.381677 6 Li s 14 27.213178 1 Li s + 103 4.635987 6 Li px 15 4.595994 1 Li px + 105 4.598338 6 Li pz 17 4.494697 1 Li pz + 10 -3.313495 1 Li s 98 3.318544 6 Li s + 12 2.500622 1 Li py 100 -2.407242 6 Li py - Vector 56 Occ=0.000000D+00 E= 5.383485D-02 - MO Center= 5.5D-03, 8.0D-01, 1.4D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 5.400302D-02 + MO Center= 5.6D-03, 8.0D-01, 1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.640957 7 Li s 73 19.529740 5 Li s - 127 8.395773 7 Li s 69 -8.342158 5 Li s - 53 4.043573 4 H s 33 -3.993075 2 H s - 75 -3.447369 5 Li py 133 3.442357 7 Li py - 71 3.193395 5 Li py 129 -3.187156 7 Li py + 131 -20.082026 7 Li s 73 19.964788 5 Li s + 127 8.420620 7 Li s 69 -8.365401 5 Li s + 53 4.032450 4 H s 33 -3.982853 2 H s + 75 -3.521111 5 Li py 133 3.516509 7 Li py + 71 3.199454 5 Li py 129 -3.193533 7 Li py - Vector 57 Occ=0.000000D+00 E= 6.908310D-02 - MO Center= -1.6D-02, -1.0D+00, -2.0D-02, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.920600D-02 + MO Center= -1.6D-02, -1.0D+00, -2.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.740809 7 Li s 73 19.631599 5 Li s - 134 3.371418 7 Li pz 74 -3.295887 5 Li px - 76 3.289125 5 Li pz 132 -3.249901 7 Li px - 33 -2.678627 2 H s 53 2.683009 4 H s - 101 1.929049 6 Li pz 13 1.918508 1 Li pz + 131 -19.736851 7 Li s 73 19.625828 5 Li s + 134 3.382093 7 Li pz 74 -3.305936 5 Li px + 76 3.300015 5 Li pz 132 -3.260637 7 Li px + 33 -2.693493 2 H s 53 2.697898 4 H s + 101 1.934667 6 Li pz 13 1.924224 1 Li pz - Vector 58 Occ=0.000000D+00 E= 8.527721D-02 - MO Center= 6.6D-03, 3.3D-01, 9.0D-03, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 8.535093D-02 + MO Center= 6.6D-03, 3.4D-01, 9.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.066169 6 Li s 14 9.921693 1 Li s - 73 -9.691818 5 Li s 131 -9.679797 7 Li s - 69 -9.426876 5 Li s 127 -9.460519 7 Li s - 43 5.184114 3 H s 33 5.009281 2 H s - 53 5.000596 4 H s 150 4.903332 8 H s + 102 10.233310 6 Li s 14 10.085596 1 Li s + 73 -9.853673 5 Li s 131 -9.843761 7 Li s + 69 -9.402229 5 Li s 127 -9.435596 7 Li s + 43 5.167884 3 H s 33 5.012484 2 H s + 53 5.003862 4 H s 150 4.887958 8 H s - Vector 59 Occ=0.000000D+00 E= 9.670229D-02 - MO Center= -1.7D-03, -1.7D-01, -1.7D-03, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 9.676938D-02 + MO Center= -1.8D-03, -1.8D-01, -1.8D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.989122 1 Li s 102 -57.959071 6 Li s - 10 11.683596 1 Li s 98 -11.650615 6 Li s - 15 6.569818 1 Li px 17 6.494986 1 Li pz - 103 6.420168 6 Li px 105 6.304585 6 Li pz - 6 -4.797287 1 Li s 94 4.736200 6 Li s + 14 58.356489 1 Li s 102 -58.339853 6 Li s + 10 11.680694 1 Li s 98 -11.645750 6 Li s + 15 6.613985 1 Li px 17 6.538681 1 Li pz + 103 6.464577 6 Li px 105 6.348175 6 Li pz + 6 -4.794862 1 Li s 94 4.734055 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.068986D-01 + Vector 60 Occ=0.000000D+00 E= 1.070156D-01 MO Center= -8.3D-03, 2.0D-01, -4.7D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.823570 6 Li s 131 -7.692523 7 Li s - 73 -7.588731 5 Li s 14 6.759630 1 Li s - 69 -5.344439 5 Li s 127 -5.369413 7 Li s - 123 3.449124 7 Li s 65 3.423793 5 Li s - 126 -2.772365 7 Li pz 68 2.732665 5 Li pz + 102 8.799914 6 Li s 131 -7.669879 7 Li s + 73 -7.566778 5 Li s 14 6.741335 1 Li s + 69 -5.386080 5 Li s 127 -5.411166 7 Li s + 123 3.441907 7 Li s 65 3.416632 5 Li s + 126 -2.765044 7 Li pz 68 2.725391 5 Li pz - Vector 61 Occ=0.000000D+00 E= 1.365283D-01 - MO Center= -5.6D-03, -6.0D-01, -7.7D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.366496D-01 + MO Center= -5.8D-03, -6.1D-01, -7.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.537538 5 Li s 127 7.568460 7 Li s - 98 -7.066374 6 Li s 10 -6.878259 1 Li s - 102 -6.726682 6 Li s 14 -6.501614 1 Li s - 73 6.397581 5 Li s 131 6.420377 7 Li s - 100 -3.129438 6 Li py 12 -2.975320 1 Li py + 69 -7.549278 5 Li s 127 -7.580263 7 Li s + 98 7.083797 6 Li s 10 6.895138 1 Li s + 102 6.655611 6 Li s 14 6.427905 1 Li s + 73 -6.326008 5 Li s 131 -6.348593 7 Li s + 100 3.135752 6 Li py 12 2.981274 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.583262D-01 + Vector 62 Occ=0.000000D+00 E= 1.583285D-01 MO Center= 9.0D-03, 5.9D-01, 4.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.759479 5 Li dxy 145 -0.750492 7 Li dyz - 142 -0.711067 7 Li dxy 87 0.695659 5 Li dyz - 88 0.548809 5 Li dzz 141 -0.545268 7 Li dxx - 83 -0.514540 5 Li dxx 146 0.508796 7 Li dzz - 9 0.323951 1 Li pz 7 -0.316290 1 Li px + 84 0.759460 5 Li dxy 145 -0.750473 7 Li dyz + 142 -0.711049 7 Li dxy 87 0.695643 5 Li dyz + 88 0.548790 5 Li dzz 141 -0.545250 7 Li dxx + 83 -0.514513 5 Li dxx 146 0.508770 7 Li dzz + 9 0.324026 1 Li pz 7 -0.316367 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.771447D-01 + Vector 63 Occ=0.000000D+00 E= 1.771525D-01 MO Center= -6.8D-02, -5.7D-01, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.157491 6 Li s 14 13.833025 1 Li s - 94 2.729259 6 Li s 6 -2.616344 1 Li s - 42 2.473023 3 H s 97 -2.425218 6 Li pz - 95 -2.388551 6 Li px 149 -2.377835 8 H s - 7 -2.302425 1 Li px 9 -2.293036 1 Li pz + 102 -14.219995 6 Li s 14 13.890410 1 Li s + 94 2.727838 6 Li s 6 -2.614797 1 Li s + 42 2.473074 3 H s 97 -2.424505 6 Li pz + 95 -2.387870 6 Li px 149 -2.377793 8 H s + 7 -2.301522 1 Li px 9 -2.292317 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.795276D-01 - MO Center= 2.9D-02, 4.0D-01, 2.8D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 1.795339D-01 + MO Center= 2.7D-02, 4.0D-01, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.555790 5 Li s 131 -2.534819 7 Li s - 33 -2.302940 2 H s 53 2.311563 4 H s - 32 -0.923502 2 H s 52 0.885687 4 H s - 144 0.834588 7 Li dyy 86 -0.828262 5 Li dyy - 65 -0.772333 5 Li s 7 -0.763892 1 Li px + 73 2.560996 5 Li s 131 -2.539342 7 Li s + 33 -2.303412 2 H s 53 2.312075 4 H s + 32 -0.925043 2 H s 52 0.886975 4 H s + 144 0.835503 7 Li dyy 86 -0.829167 5 Li dyy + 65 -0.772346 5 Li s 123 0.763579 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.796646D-01 - MO Center= -4.5D-02, -3.2D-01, -3.9D-02, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.796793D-01 + MO Center= -4.4D-02, -3.2D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.021787 6 Li px 97 -0.937207 6 Li pz - 9 0.854713 1 Li pz 7 -0.763666 1 Li px - 142 -0.675689 7 Li dxy 87 0.646864 5 Li dyz - 28 -0.564752 1 Li dyz 25 0.552092 1 Li dxy - 116 0.521540 6 Li dyz 113 -0.511860 6 Li dxy + 95 1.017133 6 Li px 97 -0.934731 6 Li pz + 9 0.859957 1 Li pz 7 -0.770865 1 Li px + 142 -0.670973 7 Li dxy 87 0.642515 5 Li dyz + 28 -0.566266 1 Li dyz 25 0.553488 1 Li dxy + 116 0.521587 6 Li dyz 113 -0.512053 6 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.971666D-01 + Vector 66 Occ=0.000000D+00 E= 1.971816D-01 MO Center= 7.1D-02, -4.1D-01, 6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.029429 2 H s 52 3.988168 4 H s - 10 -3.041675 1 Li s 98 -3.015996 6 Li s - 69 2.469026 5 Li s 127 2.275120 7 Li s - 67 1.959585 5 Li py 125 1.937292 7 Li py - 65 -1.359629 5 Li s 123 -1.308502 7 Li s + 32 4.031409 2 H s 52 3.990122 4 H s + 10 -3.048735 1 Li s 98 -3.023363 6 Li s + 69 2.477405 5 Li s 127 2.283151 7 Li s + 67 1.958013 5 Li py 125 1.935773 7 Li py + 65 -1.355165 5 Li s 71 -1.298878 5 Li py - Vector 67 Occ=0.000000D+00 E= 1.984848D-01 + Vector 67 Occ=0.000000D+00 E= 1.984971D-01 MO Center= 1.4D-02, -7.3D-02, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.740229 7 Li s 73 4.679752 5 Li s - 33 -3.020148 2 H s 53 3.015396 4 H s - 127 -2.389804 7 Li s 69 2.201919 5 Li s - 130 0.890594 7 Li pz 13 0.862129 1 Li pz - 128 -0.858326 7 Li px 70 -0.832256 5 Li px + 131 -4.730061 7 Li s 73 4.672307 5 Li s + 33 -3.019900 2 H s 53 3.015145 4 H s + 127 -2.391216 7 Li s 69 2.202204 5 Li s + 130 0.890947 7 Li pz 13 0.861780 1 Li pz + 128 -0.858717 7 Li px 70 -0.832444 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.136539D-01 + Vector 68 Occ=0.000000D+00 E= 2.136994D-01 MO Center= -1.9D-02, -1.7D-01, -4.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.565550 1 Li s 131 -11.077450 7 Li s - 73 -10.899655 5 Li s 102 10.045525 6 Li s - 69 8.654732 5 Li s 127 8.608840 7 Li s - 123 5.975680 7 Li s 65 5.928044 5 Li s - 10 -5.686968 1 Li s 98 -5.622645 6 Li s + 14 11.574194 1 Li s 131 -11.085812 7 Li s + 73 -10.907817 5 Li s 102 10.052921 6 Li s + 69 8.650177 5 Li s 127 8.603978 7 Li s + 123 5.975800 7 Li s 65 5.928160 5 Li s + 10 -5.680888 1 Li s 98 -5.616417 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.189540D-01 + Vector 69 Occ=0.000000D+00 E= 2.189786D-01 MO Center= 1.8D-02, 6.1D-01, 7.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.560100 7 Li s 69 5.442624 5 Li s - 73 3.795135 5 Li s 131 -3.677375 7 Li s - 52 -1.998890 4 H s 32 1.972952 2 H s - 130 1.820852 7 Li pz 72 1.798019 5 Li pz - 70 -1.774829 5 Li px 128 -1.779801 7 Li px + 127 -5.562797 7 Li s 69 5.445065 5 Li s + 73 3.780069 5 Li s 131 -3.661807 7 Li s + 52 -1.998643 4 H s 32 1.972676 2 H s + 130 1.821815 7 Li pz 72 1.798991 5 Li pz + 70 -1.775773 5 Li px 128 -1.780777 7 Li px - Vector 70 Occ=0.000000D+00 E= 2.282456D-01 + Vector 70 Occ=0.000000D+00 E= 2.283074D-01 MO Center= -9.3D-03, -8.4D-01, -1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -33.545587 6 Li s 14 33.346254 1 Li s - 94 8.683456 6 Li s 6 -8.597940 1 Li s - 7 -6.007122 1 Li px 95 -6.007568 6 Li px - 9 -5.915225 1 Li pz 97 -5.878224 6 Li pz - 15 3.637399 1 Li px 17 3.583128 1 Li pz + 102 -33.612946 6 Li s 14 33.410588 1 Li s + 94 8.683632 6 Li s 6 -8.598285 1 Li s + 7 -6.007510 1 Li px 95 -6.007833 6 Li px + 9 -5.915614 1 Li pz 97 -5.878508 6 Li pz + 15 3.644483 1 Li px 17 3.590100 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.439533D-01 + Vector 71 Occ=0.000000D+00 E= 2.439704D-01 MO Center= -1.6D-02, -4.6D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.712912 5 Li s 127 1.686678 7 Li s - 24 0.997829 1 Li dxx 112 1.001710 6 Li dxx - 117 -0.984629 6 Li dzz 29 -0.977405 1 Li dzz - 53 -0.830586 4 H s 33 -0.822686 2 H s - 14 -0.749806 1 Li s 102 -0.649971 6 Li s + 69 1.742516 5 Li s 127 1.716893 7 Li s + 24 0.995825 1 Li dxx 112 0.999618 6 Li dxx + 117 -0.982117 6 Li dzz 29 -0.974929 1 Li dzz + 53 -0.845461 4 H s 33 -0.837454 2 H s + 14 -0.763361 1 Li s 102 -0.661616 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.442978D-01 - MO Center= -1.2D-02, -2.5D-02, -1.3D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.443097D-01 + MO Center= -1.2D-02, -2.7D-02, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.819682 5 Li s 127 4.837322 7 Li s - 33 -2.359548 2 H s 53 -2.359455 4 H s - 14 -2.165208 1 Li s 102 -1.942804 6 Li s - 131 1.848799 7 Li s 73 1.810393 5 Li s - 10 -1.770118 1 Li s 43 -1.675519 3 H s + 69 4.808154 5 Li s 127 4.825774 7 Li s + 33 -2.354559 2 H s 53 -2.354375 4 H s + 14 -2.161563 1 Li s 102 -1.936569 6 Li s + 131 1.844614 7 Li s 73 1.805796 5 Li s + 10 -1.765323 1 Li s 43 -1.670606 3 H s - Vector 73 Occ=0.000000D+00 E= 2.554751D-01 + Vector 73 Occ=0.000000D+00 E= 2.555009D-01 MO Center= -1.1D-02, 9.4D-02, -1.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.228556 1 Li s 131 -7.127247 7 Li s - 73 -6.966921 5 Li s 102 6.574900 6 Li s - 123 3.993719 7 Li s 65 3.942529 5 Li s - 96 -3.512316 6 Li py 8 -3.472540 1 Li py - 126 -3.048531 7 Li pz 66 -2.957864 5 Li px + 14 7.245442 1 Li s 131 -7.142966 7 Li s + 73 -6.981936 5 Li s 102 6.588490 6 Li s + 123 3.998304 7 Li s 65 3.947002 5 Li s + 96 -3.515701 6 Li py 8 -3.475849 1 Li py + 126 -3.052249 7 Li pz 66 -2.961434 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.721520D-01 + Vector 74 Occ=0.000000D+00 E= 2.721609D-01 MO Center= 5.3D-03, 2.3D-01, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.881623 6 Li s 14 17.515413 1 Li s - 94 4.159237 6 Li s 6 -3.948920 1 Li s - 95 -3.256142 6 Li px 7 -3.208429 1 Li px - 43 -3.186283 3 H s 97 -3.174981 6 Li pz - 9 -3.142969 1 Li pz 150 2.952184 8 H s + 102 -17.948015 6 Li s 14 17.578697 1 Li s + 94 4.162245 6 Li s 6 -3.951610 1 Li s + 95 -3.258215 6 Li px 7 -3.210316 1 Li px + 43 -3.185897 3 H s 97 -3.177087 6 Li pz + 9 -3.144898 1 Li pz 150 2.951628 8 H s - Vector 75 Occ=0.000000D+00 E= 2.773274D-01 - MO Center= 1.2D-02, 3.8D-01, -1.0D-03, r^2= 1.8D+01 + Vector 75 Occ=0.000000D+00 E= 2.773658D-01 + MO Center= 1.2D-02, 3.8D-01, -1.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.244694 5 Li s 131 -19.293921 7 Li s - 65 -4.786401 5 Li s 67 4.755672 5 Li py - 123 4.749740 7 Li s 125 -4.728991 7 Li py - 126 -3.585593 7 Li pz 66 3.551640 5 Li px - 68 -3.460509 5 Li pz 124 3.391199 7 Li px + 73 19.269347 5 Li s 131 -19.318816 7 Li s + 65 -4.786368 5 Li s 67 4.755651 5 Li py + 123 4.749605 7 Li s 125 -4.728881 7 Li py + 126 -3.585747 7 Li pz 66 3.551882 5 Li px + 68 -3.460722 5 Li pz 124 3.391347 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.893412D-01 + Vector 76 Occ=0.000000D+00 E= 2.893565D-01 MO Center= -1.5D-02, -4.4D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.323166 6 Li s 14 14.778710 1 Li s - 98 9.974002 6 Li s 10 -9.725971 1 Li s - 6 -3.607412 1 Li s 94 3.487277 6 Li s - 149 -3.025414 8 H s 42 2.631803 3 H s - 7 -2.589422 1 Li px 95 -2.599411 6 Li px + 102 -15.418580 6 Li s 14 14.873479 1 Li s + 98 9.973821 6 Li s 10 -9.725951 1 Li s + 6 -3.610179 1 Li s 94 3.490100 6 Li s + 149 -3.025067 8 H s 42 2.631897 3 H s + 7 -2.591729 1 Li px 95 -2.601619 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.114485D-01 + Vector 77 Occ=0.000000D+00 E= 3.114740D-01 MO Center= 3.4D-02, 8.4D-01, 3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.658012 7 Li s 69 6.608393 5 Li s - 43 -5.577136 3 H s 150 -5.336678 8 H s - 14 5.057813 1 Li s 73 -4.626178 5 Li s - 131 -4.528958 7 Li s 102 4.188809 6 Li s - 10 -3.455972 1 Li s 42 2.826654 3 H s + 127 6.660921 7 Li s 69 6.611218 5 Li s + 43 -5.580685 3 H s 150 -5.339858 8 H s + 14 5.063428 1 Li s 73 -4.628686 5 Li s + 131 -4.532015 7 Li s 102 4.188762 6 Li s + 10 -3.456285 1 Li s 42 2.823345 3 H s - Vector 78 Occ=0.000000D+00 E= 3.207654D-01 + Vector 78 Occ=0.000000D+00 E= 3.207845D-01 MO Center= -1.5D-02, -5.3D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.134425 2 H s 52 -7.114280 4 H s - 67 -2.100861 5 Li py 125 2.077207 7 Li py - 97 -2.007589 6 Li pz 9 -1.986486 1 Li pz - 95 1.978332 6 Li px 7 1.926535 1 Li px - 131 -1.932067 7 Li s 73 1.840312 5 Li s + 32 7.134803 2 H s 52 -7.114594 4 H s + 67 -2.101866 5 Li py 125 2.078276 7 Li py + 97 -2.007184 6 Li pz 9 -1.986040 1 Li pz + 95 1.977918 6 Li px 7 1.926074 1 Li px + 131 -1.918752 7 Li s 73 1.826909 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.458641D-01 - MO Center= -2.1D-02, 4.6D-01, 4.7D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.458941D-01 + MO Center= -2.2D-02, 4.6D-01, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.779432 1 Li s 102 7.703229 6 Li s - 73 -7.459408 5 Li s 131 -7.326484 7 Li s - 127 -5.636128 7 Li s 69 -5.571611 5 Li s - 42 5.462452 3 H s 149 5.388254 8 H s - 43 4.217629 3 H s 125 -4.201463 7 Li py + 14 7.802336 1 Li s 102 7.725915 6 Li s + 73 -7.481705 5 Li s 131 -7.349220 7 Li s + 127 -5.635368 7 Li s 69 -5.571575 5 Li s + 42 5.464668 3 H s 149 5.390571 8 H s + 43 4.215258 3 H s 125 -4.202433 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.465033D-01 - MO Center= 4.2D-02, 8.2D-01, 9.6D-03, r^2= 8.4D+00 + Vector 80 Occ=0.000000D+00 E= 3.465098D-01 + MO Center= 4.3D-02, 8.2D-01, 8.6D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.907738 2 H s 52 -1.831818 4 H s - 33 -1.309880 2 H s 53 1.232949 4 H s - 85 -1.095665 5 Li dxz 67 1.083530 5 Li py - 143 1.031934 7 Li dxz 68 1.018939 5 Li pz - 125 -0.973213 7 Li py 124 -0.956674 7 Li px + 32 1.909580 2 H s 52 -1.831430 4 H s + 33 -1.310982 2 H s 53 1.232332 4 H s + 85 -1.096657 5 Li dxz 67 1.086366 5 Li py + 143 1.030314 7 Li dxz 68 1.019898 5 Li pz + 125 -0.970989 7 Li py 124 -0.954335 7 Li px - Vector 81 Occ=0.000000D+00 E= 3.544303D-01 - MO Center= -2.3D-03, 2.1D-02, 1.7D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.544577D-01 + MO Center= -2.2D-03, 2.1D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.219193 1 Li py 96 -4.070571 6 Li py - 150 -3.493645 8 H s 98 -3.320960 6 Li s - 10 3.122754 1 Li s 43 3.015495 3 H s - 114 2.294286 6 Li dxz 26 -2.259832 1 Li dxz - 124 2.015872 7 Li px 97 -1.898707 6 Li pz + 8 4.218957 1 Li py 96 -4.070439 6 Li py + 150 -3.495109 8 H s 98 -3.319916 6 Li s + 10 3.121462 1 Li s 43 3.016627 3 H s + 114 2.294240 6 Li dxz 26 -2.259874 1 Li dxz + 124 2.015546 7 Li px 97 -1.898397 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.604528D-01 - MO Center= -1.6D-02, 6.5D-02, -3.2D-02, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.605019D-01 + MO Center= -1.6D-02, 6.6D-02, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.137492 1 Li pz 95 -3.089160 6 Li px - 97 3.050466 6 Li pz 7 3.006019 1 Li px - 66 2.328556 5 Li px 68 2.229295 5 Li pz - 124 -2.200085 7 Li px 126 -2.184337 7 Li pz - 116 1.627719 6 Li dyz 13 1.605933 1 Li pz + 9 -3.137579 1 Li pz 95 -3.089368 6 Li px + 97 3.051066 6 Li pz 7 3.006507 1 Li px + 66 2.328664 5 Li px 68 2.229689 5 Li pz + 124 -2.200952 7 Li px 126 -2.184891 7 Li pz + 116 1.627814 6 Li dyz 13 1.607080 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.676252D-01 - MO Center= 5.8D-02, 1.8D-01, -6.4D-02, r^2= 9.5D+00 + Vector 83 Occ=0.000000D+00 E= 3.676410D-01 + MO Center= 5.8D-02, 1.8D-01, -6.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.886153 5 Li s 14 7.722478 1 Li s - 102 7.487712 6 Li s 131 -6.894483 7 Li s - 98 -4.373970 6 Li s 10 -3.982931 1 Li s - 33 2.984664 2 H s 53 2.859704 4 H s - 69 2.589190 5 Li s 127 2.157099 7 Li s + 73 -7.910932 5 Li s 14 7.747086 1 Li s + 102 7.514202 6 Li s 131 -6.920113 7 Li s + 98 -4.373955 6 Li s 10 -3.982788 1 Li s + 33 2.987388 2 H s 53 2.862920 4 H s + 69 2.584063 5 Li s 127 2.153794 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.691810D-01 - MO Center= -5.2D-02, -4.0D-01, 2.3D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.692058D-01 + MO Center= -5.2D-02, -4.0D-01, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.714970 7 Li s 73 -7.638708 5 Li s - 127 -3.906273 7 Li s 69 3.694689 5 Li s - 52 3.594205 4 H s 32 -3.441772 2 H s - 65 2.431392 5 Li s 123 -2.311096 7 Li s - 86 -1.633647 5 Li dyy 133 -1.584975 7 Li py + 131 8.745124 7 Li s 73 -7.668178 5 Li s + 127 -3.906301 7 Li s 69 3.696634 5 Li s + 52 3.592983 4 H s 32 -3.441219 2 H s + 65 2.431198 5 Li s 123 -2.310902 7 Li s + 86 -1.632733 5 Li dyy 133 -1.591002 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.727866D-01 - MO Center= -3.9D-04, -4.1D-01, 1.6D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.728056D-01 + MO Center= -3.3D-04, -4.1D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.165000 6 Li s 53 3.002478 4 H s - 6 2.977056 1 Li s 33 2.922074 2 H s - 149 2.707632 8 H s 42 2.120818 3 H s - 102 -1.667380 6 Li s 52 -1.648109 4 H s - 141 -1.591388 7 Li dxx 88 -1.559147 5 Li dzz + 94 3.166403 6 Li s 53 3.000203 4 H s + 6 2.977804 1 Li s 33 2.919749 2 H s + 149 2.707949 8 H s 42 2.118534 3 H s + 102 -1.682104 6 Li s 52 -1.647099 4 H s + 141 -1.591789 7 Li dxx 88 -1.559583 5 Li dzz - Vector 86 Occ=0.000000D+00 E= 3.782273D-01 + Vector 86 Occ=0.000000D+00 E= 3.782281D-01 MO Center= 2.0D-02, 6.5D-01, -1.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.552651 1 Li s 98 -6.284592 6 Li s - 42 5.396180 3 H s 149 -5.086312 8 H s - 102 -4.462227 6 Li s 14 3.886861 1 Li s - 150 2.681552 8 H s 43 -2.516146 3 H s - 99 1.725643 6 Li px 11 1.715768 1 Li px + 10 6.554250 1 Li s 98 -6.285607 6 Li s + 42 5.396007 3 H s 149 -5.085122 8 H s + 102 -4.463966 6 Li s 14 3.884119 1 Li s + 150 2.680961 8 H s 43 -2.515987 3 H s + 99 1.726193 6 Li px 11 1.716149 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.860362D-01 + Vector 87 Occ=0.000000D+00 E= 3.860416D-01 MO Center= -1.6D-02, -2.3D-01, 2.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.735302 6 Li dyz 28 -1.723442 1 Li dyz - 113 -1.714406 6 Li dxy 126 -1.699902 7 Li pz - 25 1.685066 1 Li dxy 124 -1.693334 7 Li px - 66 1.616582 5 Li px 68 1.598149 5 Li pz - 7 1.566823 1 Li px 9 -1.557747 1 Li pz + 116 -1.735211 6 Li dyz 28 1.723278 1 Li dyz + 113 1.714364 6 Li dxy 126 1.699511 7 Li pz + 25 -1.684864 1 Li dxy 124 1.693028 7 Li px + 66 -1.616232 5 Li px 68 -1.597905 5 Li pz + 7 -1.566406 1 Li px 9 1.557287 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.947624D-01 + Vector 88 Occ=0.000000D+00 E= 3.947830D-01 MO Center= 4.0D-02, 8.9D-01, 2.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.227341 1 Li s 102 -16.018862 6 Li s - 98 -3.190816 6 Li s 10 2.980947 1 Li s - 42 -2.958490 3 H s 149 2.896702 8 H s - 15 2.294574 1 Li px 17 2.270910 1 Li pz - 103 2.257232 6 Li px 105 2.235501 6 Li pz + 14 16.255255 1 Li s 102 -16.045407 6 Li s + 98 -3.189053 6 Li s 10 2.979031 1 Li s + 42 -2.958574 3 H s 149 2.896966 8 H s + 15 2.299415 1 Li px 17 2.275742 1 Li pz + 103 2.261987 6 Li px 105 2.240222 6 Li pz - Vector 89 Occ=0.000000D+00 E= 3.980496D-01 + Vector 89 Occ=0.000000D+00 E= 3.980739D-01 MO Center= -6.2D-03, -1.9D-01, -8.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.910929 4 H s 33 2.887249 2 H s - 52 2.164896 4 H s 32 -2.145425 2 H s - 131 2.046467 7 Li s 73 -2.024957 5 Li s - 97 1.718733 6 Li pz 95 -1.681521 6 Li px - 9 1.651523 1 Li pz 7 -1.618648 1 Li px + 53 -2.911658 4 H s 33 2.887944 2 H s + 52 2.166097 4 H s 32 -2.146598 2 H s + 131 2.034582 7 Li s 73 -2.013197 5 Li s + 97 1.719055 6 Li pz 95 -1.681868 6 Li px + 9 1.651974 1 Li pz 7 -1.619126 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.038456D-01 + Vector 90 Occ=0.000000D+00 E= 4.038526D-01 MO Center= -2.5D-02, 9.1D-02, -1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.071322 5 Li s 127 8.102215 7 Li s - 10 -4.740552 1 Li s 43 -4.665882 3 H s - 98 -4.466383 6 Li s 150 -4.179671 8 H s - 102 2.324893 6 Li s 65 2.282277 5 Li s - 123 2.286222 7 Li s 131 -2.166960 7 Li s + 69 8.073611 5 Li s 127 8.104441 7 Li s + 10 -4.742412 1 Li s 43 -4.667026 3 H s + 98 -4.468239 6 Li s 150 -4.180579 8 H s + 102 2.337415 6 Li s 65 2.281968 5 Li s + 123 2.285910 7 Li s 131 -2.178187 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.235260D-01 + Vector 91 Occ=0.000000D+00 E= 4.235381D-01 MO Center= -2.6D-02, -9.2D-01, -2.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.550339 6 Li s 10 3.400494 1 Li s - 14 1.904326 1 Li s 102 -1.911393 6 Li s - 43 -1.719561 3 H s 27 -1.664441 1 Li dyy - 115 1.597725 6 Li dyy 117 1.592540 6 Li dzz - 150 1.593054 8 H s 29 -1.584328 1 Li dzz + 98 -3.551150 6 Li s 10 3.401407 1 Li s + 14 1.916057 1 Li s 102 -1.923074 6 Li s + 43 -1.718007 3 H s 27 -1.664802 1 Li dyy + 115 1.598081 6 Li dyy 117 1.592892 6 Li dzz + 29 -1.584731 1 Li dzz 150 1.591496 8 H s - Vector 92 Occ=0.000000D+00 E= 4.336960D-01 + Vector 92 Occ=0.000000D+00 E= 4.337148D-01 MO Center= -1.1D-02, -2.7D-02, -7.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.460262 7 Li s 69 4.434399 5 Li s - 98 -3.298743 6 Li s 10 -3.155874 1 Li s - 42 2.509889 3 H s 149 2.172494 8 H s - 96 1.886586 6 Li py 8 1.864520 1 Li py - 146 -1.802690 7 Li dzz 14 1.787565 1 Li s + 127 4.465888 7 Li s 69 4.439999 5 Li s + 98 -3.302916 6 Li s 10 -3.160026 1 Li s + 42 2.509429 3 H s 149 2.172058 8 H s + 96 1.886914 6 Li py 8 1.864776 1 Li py + 14 1.797967 1 Li s 83 -1.793712 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.492292D-01 + Vector 93 Occ=0.000000D+00 E= 4.492386D-01 MO Center= -2.1D-02, -5.9D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.784938 6 Li s 73 -4.426540 5 Li s - 131 -4.422660 7 Li s 14 4.340150 1 Li s - 33 4.264779 2 H s 53 4.245773 4 H s - 32 -3.470523 2 H s 52 -3.458145 4 H s - 42 -3.427608 3 H s 149 -3.325897 8 H s + 102 4.798611 6 Li s 73 -4.439791 5 Li s + 131 -4.435958 7 Li s 14 4.353602 1 Li s + 33 4.266203 2 H s 53 4.247187 4 H s + 32 -3.471027 2 H s 52 -3.458643 4 H s + 42 -3.427209 3 H s 149 -3.325429 8 H s - Vector 94 Occ=0.000000D+00 E= 4.514891D-01 + Vector 94 Occ=0.000000D+00 E= 4.514996D-01 MO Center= -4.3D-02, -3.4D-01, -2.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.949915 1 Li px 9 -2.948951 1 Li pz - 97 2.752341 6 Li pz 95 -2.715629 6 Li px - 28 -1.624312 1 Li dyz 24 1.610246 1 Li dxx - 25 1.600381 1 Li dxy 29 -1.587732 1 Li dzz - 113 -1.536708 6 Li dxy 116 1.527133 6 Li dyz + 7 2.950260 1 Li px 9 -2.949311 1 Li pz + 97 2.752576 6 Li pz 95 -2.715797 6 Li px + 28 -1.624374 1 Li dyz 24 1.610253 1 Li dxx + 25 1.600398 1 Li dxy 29 -1.587785 1 Li dzz + 113 -1.536618 6 Li dxy 116 1.527044 6 Li dyz - Vector 95 Occ=0.000000D+00 E= 4.582041D-01 + Vector 95 Occ=0.000000D+00 E= 4.582101D-01 MO Center= 2.5D-02, -3.7D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 2.841156 5 Li py 125 -2.820492 7 Li py - 131 2.822291 7 Li s 73 -2.796020 5 Li s - 53 -2.287730 4 H s 95 2.292845 6 Li px - 33 2.273668 2 H s 97 -2.283665 6 Li pz - 68 -2.166940 5 Li pz 126 -2.165814 7 Li pz + 67 2.841350 5 Li py 131 2.835681 7 Li s + 73 -2.809298 5 Li s 125 -2.820692 7 Li py + 53 -2.288254 4 H s 95 2.292862 6 Li px + 33 2.274173 2 H s 97 -2.283672 6 Li pz + 68 -2.166797 5 Li pz 126 -2.165585 7 Li pz - Vector 96 Occ=0.000000D+00 E= 4.605959D-01 + Vector 96 Occ=0.000000D+00 E= 4.606021D-01 MO Center= -5.9D-03, -6.6D-01, -1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.249199 1 Li s 102 -8.193229 6 Li s - 98 -4.284757 6 Li s 10 4.244607 1 Li s - 6 3.096400 1 Li s 94 -3.111433 6 Li s - 8 -2.904482 1 Li py 96 2.861787 6 Li py - 114 -2.516259 6 Li dxz 26 2.393521 1 Li dxz + 14 8.246605 1 Li s 102 -8.190619 6 Li s + 98 -4.285024 6 Li s 10 4.244957 1 Li s + 6 3.096423 1 Li s 94 -3.111469 6 Li s + 8 -2.904709 1 Li py 96 2.861947 6 Li py + 114 -2.516526 6 Li dxz 26 2.393813 1 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.345575D-01 + Vector 97 Occ=0.000000D+00 E= 5.345803D-01 MO Center= 1.2D-02, 9.1D-02, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.184172 6 Li s 131 -5.494666 7 Li s - 73 -5.461747 5 Li s 14 4.684395 1 Li s - 126 -4.576329 7 Li pz 68 4.534156 5 Li pz - 66 -4.472259 5 Li px 124 4.486507 7 Li px - 96 -4.173347 6 Li py 8 -3.819632 1 Li py + 102 6.180657 6 Li s 131 -5.490778 7 Li s + 73 -5.457907 5 Li s 14 4.680051 1 Li s + 126 -4.576781 7 Li pz 68 4.534639 5 Li pz + 66 -4.472703 5 Li px 124 4.486986 7 Li px + 96 -4.173980 6 Li py 8 -3.820107 1 Li py + + Vector 98 Occ=0.000000D+00 E= 5.766502D-01 + MO Center= -4.1D-02, -7.7D-01, -4.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.737740 1 Li s 102 -24.011803 6 Li s + 7 -6.823685 1 Li px 9 -6.731662 1 Li pz + 95 -6.451427 6 Li px 97 -6.334847 6 Li pz + 6 -5.961389 1 Li s 94 5.749828 6 Li s + 26 -3.707595 1 Li dxz 98 -3.520400 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.145771D-01 + MO Center= 2.3D-02, 3.7D-01, 2.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.049689 6 Li s 131 -5.461547 7 Li s + 73 -5.414967 5 Li s 14 5.035789 1 Li s + 65 4.122631 5 Li s 123 4.142480 7 Li s + 42 -3.424300 3 H s 149 -3.259457 8 H s + 126 -2.855148 7 Li pz 32 2.814377 2 H s + + Vector 100 Occ=0.000000D+00 E= 6.425752D-01 + MO Center= 4.0D-03, 2.5D-01, 2.2D-03, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.623754 5 Li s 131 -11.668036 7 Li s + 126 -3.528978 7 Li pz 66 3.463816 5 Li px + 67 3.447038 5 Li py 125 -3.425851 7 Li py + 68 -3.397499 5 Li pz 124 3.347441 7 Li px + 86 -2.574036 5 Li dyy 144 2.562916 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.950847D-01 + MO Center= 1.8D-01, 8.2D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.209344 4 H s 32 2.196590 2 H s + 73 -2.016551 5 Li s 131 1.998638 7 Li s + 67 -1.591460 5 Li py 125 1.566164 7 Li py + 86 1.376453 5 Li dyy 144 -1.340518 7 Li dyy + 66 -0.966831 5 Li px 126 0.956838 7 Li pz + + Vector 102 Occ=0.000000D+00 E= 7.993431D-01 + MO Center= 1.7D-02, -5.3D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.849529 6 Li s 14 4.715016 1 Li s + 98 2.659659 6 Li s 10 -2.623341 1 Li s + 96 1.704443 6 Li py 8 -1.619044 1 Li py + 149 -1.602739 8 H s 115 1.557483 6 Li dyy + 27 -1.424069 1 Li dyy 42 1.388133 3 H s + + Vector 103 Occ=0.000000D+00 E= 8.003726D-01 + MO Center= -1.4D-01, 7.7D-01, -9.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.813978 5 Li s 131 1.802553 7 Li s + 32 1.773236 2 H s 52 -1.774935 4 H s + 67 -1.355321 5 Li py 125 1.346550 7 Li py + 86 1.128290 5 Li dyy 144 -1.114868 7 Li dyy + 68 0.937507 5 Li pz 124 -0.913247 7 Li px + + Vector 104 Occ=0.000000D+00 E= 8.055541D-01 + MO Center= 1.8D-02, 9.3D-01, 3.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.035355 5 Li s 127 3.031498 7 Li s + 43 -2.087095 3 H s 98 -1.963424 6 Li s + 150 -1.931266 8 H s 10 -1.897036 1 Li s + 94 -1.665782 6 Li s 6 -1.652668 1 Li s + 65 -1.242705 5 Li s 123 -1.246959 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.188455D-01 + MO Center= -1.9D-02, -8.0D-01, -2.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.648956 2 H s 52 -3.642605 4 H s + 123 1.575045 7 Li s 65 -1.564781 5 Li s + 127 -1.506213 7 Li s 69 1.466956 5 Li s + 9 -1.062854 1 Li pz 97 -1.053076 6 Li pz + 7 1.044187 1 Li px 95 1.038240 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.574803D-01 + MO Center= -9.0D-03, -4.6D-01, -8.3D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.132950 1 Li px 9 -1.137450 1 Li pz + 97 1.116021 6 Li pz 95 -1.088754 6 Li px + 24 1.018155 1 Li dxx 29 -1.011338 1 Li dzz + 117 -1.010797 6 Li dzz 112 1.005076 6 Li dxx + 37 -0.563388 2 H px 57 0.560008 4 H px + + Vector 107 Occ=0.000000D+00 E= 8.663018D-01 + MO Center= -5.8D-03, -1.9D-02, 3.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.292496 3 H s 149 3.295295 8 H s + 6 3.248462 1 Li s 102 3.068256 6 Li s + 94 2.971222 6 Li s 73 -2.413200 5 Li s + 131 -2.413086 7 Li s 14 2.083300 1 Li s + 69 -1.652413 5 Li s 127 -1.654520 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.224659D-01 + MO Center= 2.4D-02, 6.8D-01, 3.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.882626 6 Li s 14 15.684312 1 Li s + 6 -2.518909 1 Li s 42 2.442101 3 H s + 149 -2.378804 8 H s 7 -2.255906 1 Li px + 96 2.250116 6 Li py 9 -2.232460 1 Li pz + 94 2.196885 6 Li s 95 -2.187974 6 Li px + + Vector 109 Occ=0.000000D+00 E= 9.432453D-01 + MO Center= -8.5D-03, -1.5D-01, 9.6D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.465675 4 H s 32 3.446270 2 H s + 123 -2.406207 7 Li s 65 2.393583 5 Li s + 53 1.143582 4 H s 33 -1.092060 2 H s + 127 -0.914740 7 Li s 67 -0.872820 5 Li py + 125 0.876723 7 Li py 69 0.862592 5 Li s + + Vector 110 Occ=0.000000D+00 E= 9.469755D-01 + MO Center= -1.4D-02, -4.9D-01, -2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.733861 6 Li s 6 3.415435 1 Li s + 14 2.840164 1 Li s 27 -1.637473 1 Li dyy + 115 -1.463074 6 Li dyy 69 -1.384215 5 Li s + 73 -1.384288 5 Li s 131 -1.379176 7 Li s + 127 -1.349877 7 Li s 33 1.317708 2 H s + + Vector 111 Occ=0.000000D+00 E= 1.025325D+00 + MO Center= -4.3D-03, -4.2D-02, -1.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.172233 5 Li s 123 4.182197 7 Li s + 32 -2.817375 2 H s 52 -2.810152 4 H s + 69 -2.338296 5 Li s 127 -2.347295 7 Li s + 42 -2.115909 3 H s 149 -2.099506 8 H s + 43 1.721611 3 H s 150 1.648084 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.057350D+00 + MO Center= -1.7D-02, -7.2D-01, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.939578 6 Li s 131 -1.795921 7 Li s + 73 -1.778588 5 Li s 14 1.675773 1 Li s + 65 -1.664008 5 Li s 123 -1.662086 7 Li s + 108 1.202534 6 Li dxz 20 1.196318 1 Li dxz + 127 1.074403 7 Li s 10 -1.064149 1 Li s + + Vector 113 Occ=0.000000D+00 E= 1.120130D+00 + MO Center= -3.4D-02, 8.1D-02, 4.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.719758 7 Li dxy 81 -0.680107 5 Li dyz + 139 0.682478 7 Li dyz 78 -0.671389 5 Li dxy + 22 0.662662 1 Li dyz 107 0.661200 6 Li dxy + 110 -0.649459 6 Li dyz 19 -0.631145 1 Li dxy + 113 -0.548122 6 Li dxy 116 0.542449 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.125000D+00 + MO Center= 5.7D-02, 7.0D-01, -1.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.343929 1 Li s 102 -2.203709 6 Li s + 14 2.108838 1 Li s 94 -2.064852 6 Li s + 149 -1.447991 8 H s 42 1.338746 3 H s + 41 1.180271 3 H s 148 -1.166480 8 H s + 47 0.892062 3 H px 154 0.889159 8 H px + + Vector 115 Occ=0.000000D+00 E= 1.165047D+00 + MO Center= 3.9D-02, 6.3D-01, 2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.725248 1 Li s 102 -4.411678 6 Li s + 98 -2.121647 6 Li s 10 1.674375 1 Li s + 43 -1.129948 3 H s 94 -1.070403 6 Li s + 150 1.032667 8 H s 115 1.002611 6 Li dyy + 149 0.925369 8 H s 27 -0.824429 1 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.172672D+00 + MO Center= 3.5D-02, -1.7D-01, -1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.485475 1 Li s 94 4.497027 6 Li s + 102 -3.462921 6 Li s 65 -3.422929 5 Li s + 73 3.428892 5 Li s 69 -3.288679 5 Li s + 10 3.148183 1 Li s 131 3.035541 7 Li s + 14 -3.005777 1 Li s 127 -2.926743 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.176441D+00 + MO Center= -7.6D-02, 4.4D-01, 7.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.089994 7 Li s 65 5.660890 5 Li s + 131 3.147312 7 Li s 127 -2.857970 7 Li s + 73 -2.679865 5 Li s 69 2.410945 5 Li s + 141 1.579889 7 Li dxx 146 1.540207 7 Li dzz + 144 1.498308 7 Li dyy 88 -1.448538 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.222304D+00 + MO Center= -5.9D-03, -8.8D-01, -1.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.040990 6 Li s 6 5.903671 1 Li s + 10 4.055082 1 Li s 98 -4.034988 6 Li s + 102 1.700613 6 Li s 14 -1.651459 1 Li s + 27 -1.357639 1 Li dyy 115 1.312247 6 Li dyy + 96 -1.241303 6 Li py 117 1.247229 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.223000D+00 + MO Center= -7.2D-03, 1.2D-01, -6.6D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.206381 5 Li s 131 -3.205818 7 Li s + 65 1.991659 5 Li s 123 -1.976434 7 Li s + 126 -1.659869 7 Li pz 66 1.643408 5 Li px + 68 -1.612001 5 Li pz 124 1.609131 7 Li px + 146 1.518748 7 Li dzz 83 -1.506493 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.233657D+00 + MO Center= 1.9D-02, 8.0D-01, 1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.808966 5 Li s 127 4.822110 7 Li s + 123 4.023012 7 Li s 65 3.991175 5 Li s + 43 -3.140289 3 H s 150 -3.029057 8 H s + 98 -2.107765 6 Li s 10 -1.940133 1 Li s + 33 -1.569030 2 H s 53 -1.560761 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.252638D+00 + MO Center= 2.8D-02, -3.1D-01, -2.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.323040 6 Li pz 9 -1.303959 1 Li pz + 95 -1.302883 6 Li px 7 1.282195 1 Li px + 116 1.176661 6 Li dyz 113 -1.169003 6 Li dxy + 28 -1.127021 1 Li dyz 25 1.102630 1 Li dxy + 87 -0.861091 5 Li dyz 142 0.859552 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.262271D+00 + MO Center= -3.7D-02, -2.3D-01, 1.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.469121 1 Li s 94 -2.480202 6 Li s + 10 1.025800 1 Li s 98 -0.878319 6 Li s + 148 0.769839 8 H s 21 -0.757658 1 Li dyy + 109 0.759943 6 Li dyy 41 -0.716865 3 H s + 117 0.652907 6 Li dzz 102 -0.634525 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.288569D+00 + MO Center= -1.5D-02, -5.2D-01, -1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.616483 6 Li dxx 18 0.611141 1 Li dxx + 111 -0.611436 6 Li dzz 23 -0.608285 1 Li dzz + 77 0.342170 5 Li dxx 57 0.336042 4 H px + 37 -0.331990 2 H px 135 0.317521 7 Li dxx + 39 -0.314178 2 H pz 140 -0.313720 7 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.297110D+00 + MO Center= 1.5D-02, -1.1D-01, 2.0D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.659251 6 Li s 6 2.631843 1 Li s + 65 -2.414240 5 Li s 123 -2.405206 7 Li s + 14 -0.934818 1 Li s 33 0.821153 2 H s + 73 0.813049 5 Li s 53 0.807542 4 H s + 131 0.810316 7 Li s 10 -0.790350 1 Li s + + Vector 125 Occ=0.000000D+00 E= 1.321006D+00 + MO Center= -1.9D-03, 9.5D-02, 1.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.404493 7 Li s 65 2.374510 5 Li s + 131 1.157790 7 Li s 73 -1.146006 5 Li s + 97 0.840402 6 Li pz 95 -0.835597 6 Li px + 125 0.813231 7 Li py 67 -0.804635 5 Li py + 9 0.796907 1 Li pz 7 -0.780460 1 Li px + + Vector 126 Occ=0.000000D+00 E= 1.355530D+00 + MO Center= 4.2D-02, -3.2D-01, -7.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.122414 1 Li s 94 -4.986677 6 Li s + 102 2.642892 6 Li s 14 -2.564833 1 Li s + 43 -1.642190 3 H s 150 1.586359 8 H s + 27 -1.513317 1 Li dyy 115 1.491486 6 Li dyy + 114 -1.480330 6 Li dxz 26 1.472516 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.358608D+00 + MO Center= -5.2D-02, 5.2D-01, 6.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.592593 7 Li dxx 140 0.550630 7 Li dzz + 82 0.539428 5 Li dzz 49 -0.519711 3 H pz + 154 -0.503673 8 H px 77 -0.489445 5 Li dxx + 6 -0.472671 1 Li s 94 0.449272 6 Li s + 9 -0.421579 1 Li pz 18 0.414498 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.371117D+00 + MO Center= -1.8D-02, -2.2D-01, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.286086 2 H s 53 2.285162 4 H s + 102 2.125859 6 Li s 131 -2.050812 7 Li s + 73 -2.000149 5 Li s 14 1.897483 1 Li s + 32 -1.700354 2 H s 52 -1.696935 4 H s + 94 1.068734 6 Li s 65 0.780515 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.393257D+00 + MO Center= 2.7D-02, 2.5D-01, 3.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.526547 1 Li s 102 -6.394112 6 Li s + 6 3.422298 1 Li s 94 -3.357881 6 Li s + 42 -2.165572 3 H s 43 2.167266 3 H s + 150 -2.147287 8 H s 149 2.121886 8 H s + 115 1.732300 6 Li dyy 27 -1.680024 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.423841D+00 + MO Center= -4.4D-03, -3.3D-01, -8.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.120037 5 Li s 131 -2.092023 7 Li s + 65 1.570178 5 Li s 123 -1.539436 7 Li s + 33 -1.067725 2 H s 53 1.062542 4 H s + 32 0.750895 2 H s 52 -0.745340 4 H s + 86 -0.672576 5 Li dyy 144 0.657421 7 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.464598D+00 + MO Center= -3.2D-03, -1.9D-01, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.311858 6 Li s 6 5.243685 1 Li s + 123 4.248202 7 Li s 65 4.212243 5 Li s + 102 -3.023784 6 Li s 14 -2.927993 1 Li s + 131 2.915325 7 Li s 73 2.853292 5 Li s + 127 -2.363369 7 Li s 69 -2.345972 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.487087D+00 + MO Center= -8.4D-03, 2.4D-01, 8.5D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.129015 5 Li s 131 -5.096322 7 Li s + 65 3.938179 5 Li s 123 -3.917365 7 Li s + 86 -2.001570 5 Li dyy 144 1.986521 7 Li dyy + 83 -1.794274 5 Li dxx 146 1.795936 7 Li dzz + 88 -1.781500 5 Li dzz 141 1.760761 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.575604D+00 + MO Center= -6.6D-03, -6.9D-02, -1.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.241434 1 Li s 94 13.113478 6 Li s + 65 11.023393 5 Li s 123 10.982771 7 Li s + 24 -4.499392 1 Li dxx 29 -4.493178 1 Li dzz + 112 -4.446469 6 Li dxx 117 -4.432961 6 Li dzz + 88 -4.050241 5 Li dzz 83 -4.023517 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.617891D+00 + MO Center= 1.3D-02, 6.7D-01, 5.9D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.925017 5 Li s 123 -15.875154 7 Li s + 86 -6.230263 5 Li dyy 144 6.202570 7 Li dyy + 83 -6.024787 5 Li dxx 88 -6.006350 5 Li dzz + 146 6.017000 7 Li dzz 141 5.975170 7 Li dxx + 61 -2.974495 5 Li s 119 2.963422 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.691451D+00 + MO Center= 4.6D-01, -8.9D-01, 4.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.727356 6 Li s 102 15.813041 6 Li s + 14 -13.386760 1 Li s 112 -7.781832 6 Li dxx + 117 -7.757034 6 Li dzz 6 -7.520978 1 Li s + 115 -7.349089 6 Li dyy 24 3.968904 1 Li dxx + 29 3.947281 1 Li dzz 90 -3.723182 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.692946D+00 + MO Center= -4.8D-01, -2.2D-01, -4.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.884962 1 Li s 14 9.128054 1 Li s + 123 -8.833470 7 Li s 65 -8.741993 5 Li s + 24 -7.005132 1 Li dxx 29 -7.004934 1 Li dzz + 27 -6.964352 1 Li dyy 94 5.696124 6 Li s + 146 4.560754 7 Li dzz 83 4.498841 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.392300D+00 + MO Center= 4.6D-02, 1.4D+00, 5.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.312291 8 H s 41 3.257849 3 H s + 6 -2.390611 1 Li s 94 2.372809 6 Li s + 149 1.874672 8 H s 42 -1.850230 3 H s + 147 1.190066 8 H s 40 -1.152002 3 H s + 150 -1.053116 8 H s 115 -0.990531 6 Li dyy + + Vector 138 Occ=0.000000D+00 E= 2.448282D+00 + MO Center= -3.3D-03, -8.6D-01, -3.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.105547 4 H s 32 -2.076270 2 H s + 102 2.015671 6 Li s 131 -2.007435 7 Li s + 14 1.996725 1 Li s 73 -1.959204 5 Li s + 51 1.939624 4 H s 31 1.915814 2 H s + 53 1.750563 4 H s 33 1.731913 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.521785D+00 + MO Center= -2.9D-02, -9.0D-01, -9.1D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.255787 5 Li s 131 -2.249566 7 Li s + 32 2.214857 2 H s 52 -2.190928 4 H s + 31 -1.973028 2 H s 51 1.948344 4 H s + 33 -1.426085 2 H s 53 1.405401 4 H s + 30 1.172046 2 H s 50 -1.157441 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.616501D+00 + MO Center= 2.4D-02, 1.4D+00, 3.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.426641 5 Li s 127 2.437469 7 Li s + 42 2.145192 3 H s 149 2.042793 8 H s + 41 -2.012134 3 H s 43 -1.954730 3 H s + 148 -1.889022 8 H s 150 -1.862907 8 H s + 40 1.237578 3 H s 147 1.196505 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.258908D+00 + MO Center= 3.7D-02, 1.5D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.901254 1 Li s 131 -0.835089 7 Li s + 73 -0.823595 5 Li s 102 0.774953 6 Li s + 98 -0.632313 6 Li s 44 -0.628772 3 H px + 46 -0.619008 3 H pz 151 0.619752 8 H px + 153 0.609536 8 H pz 10 -0.599040 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.778499D+00 + MO Center= 3.6D-02, 1.3D+00, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.799173 6 Li s 14 3.753403 1 Li s + 94 1.142617 6 Li s 42 1.035953 3 H s + 149 -1.027193 8 H s 6 -1.006677 1 Li s + 152 -0.887148 8 H py 45 0.881459 3 H py + 96 0.869637 6 Li py 8 -0.809151 1 Li py + + Vector 143 Occ=0.000000D+00 E= 3.799226D+00 + MO Center= 1.4D-02, 2.0D-01, 9.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.359310 3 H s 149 1.351278 8 H s + 6 1.239382 1 Li s 94 1.178050 6 Li s + 102 0.972680 6 Li s 52 -0.933958 4 H s + 32 -0.926328 2 H s 73 -0.824898 5 Li s + 131 -0.820530 7 Li s 14 0.793945 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.812449D+00 + MO Center= 5.5D-02, 1.4D+00, 6.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.664777 8 H pz 151 -0.655202 8 H px + 46 -0.633997 3 H pz 44 0.625247 3 H px + 156 -0.623084 8 H pz 154 0.617276 8 H px + 49 0.602199 3 H pz 47 -0.591184 3 H px + 124 0.243373 7 Li px 68 -0.237267 5 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.822626D+00 + MO Center= -7.5D-03, -8.6D-01, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.859663 1 Li s 102 -3.871411 6 Li s + 94 1.513953 6 Li s 6 -1.449886 1 Li s + 98 -1.267929 6 Li s 10 1.245554 1 Li s + 34 0.637097 2 H px 54 0.633173 4 H px + 56 0.633094 4 H pz 36 0.617391 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.837948D+00 + MO Center= -2.7D-02, -9.5D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.653776 2 H px 54 -0.651724 4 H px + 9 -0.648421 1 Li pz 36 0.645767 2 H pz + 97 0.646315 6 Li pz 95 -0.639595 6 Li px + 7 0.635683 1 Li px 56 -0.636037 4 H pz + 37 -0.547180 2 H px 57 0.545556 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.858230D+00 + MO Center= -2.4D-02, -9.6D-01, -1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.315477 5 Li s 123 -1.321012 7 Li s + 32 0.992377 2 H s 52 -0.990337 4 H s + 35 -0.928242 2 H py 55 0.924635 4 H py + 38 0.836590 2 H py 58 -0.833211 4 H py + 67 -0.747817 5 Li py 125 0.748365 7 Li py + + Vector 148 Occ=0.000000D+00 E= 3.876322D+00 + MO Center= -2.2D-02, -8.6D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.620616 2 H s 52 -1.618089 4 H s + 73 1.144392 5 Li s 131 -1.136975 7 Li s + 36 0.648975 2 H pz 56 0.649433 4 H pz + 34 -0.640562 2 H px 54 -0.638039 4 H px + 39 -0.581671 2 H pz 59 -0.582841 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.905845D+00 + MO Center= -9.8D-03, -8.2D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.953654 1 Li s 10 -0.956465 1 Li s + 98 -0.944058 6 Li s 69 0.931569 5 Li s + 127 0.932697 7 Li s 94 0.897451 6 Li s + 55 -0.593098 4 H py 35 -0.584109 2 H py + 67 0.581634 5 Li py 125 0.577521 7 Li py + + Vector 150 Occ=0.000000D+00 E= 3.968988D+00 + MO Center= 2.4D-02, 1.4D+00, 2.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.520618 5 Li s 123 -1.518315 7 Li s + 73 -1.093379 5 Li s 131 1.092178 7 Li s + 46 -0.667551 3 H pz 44 0.656751 3 H px + 153 -0.643352 8 H pz 151 0.633768 8 H px + 49 0.615752 3 H pz 47 -0.606430 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.053235D+00 + MO Center= -2.3D-04, 6.0D-02, 4.2D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.816542 2 H s 52 1.810308 4 H s + 69 1.512047 5 Li s 127 1.518567 7 Li s + 42 1.358747 3 H s 149 1.324099 8 H s + 33 -1.048251 2 H s 53 -1.045164 4 H s + 43 -0.902923 3 H s 150 -0.868257 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.299152D+00 + MO Center= 2.8D-02, 1.3D+00, 3.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.501348 6 Li s 14 1.452089 1 Li s + 42 -1.395946 3 H s 149 1.395825 8 H s + 6 1.111644 1 Li s 94 -1.037694 6 Li s + 43 0.986083 3 H s 150 -0.938732 8 H s + 47 -0.782705 3 H px 154 -0.783624 8 H px + + Vector 153 Occ=0.000000D+00 E= 4.344332D+00 + MO Center= 2.4D-02, 2.2D-01, 1.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.578815 5 Li s 123 2.566479 7 Li s + 94 -1.380713 6 Li s 6 -1.262137 1 Li s + 60 -0.952092 5 Li s 118 -0.946285 7 Li s + 61 0.869695 5 Li s 119 0.865151 7 Li s + 89 0.710203 6 Li s 90 -0.680325 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.397390D+00 + MO Center= 6.1D-03, 8.9D-01, 2.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.610225 7 Li s 65 2.595652 5 Li s + 118 1.165325 7 Li s 60 -1.158638 5 Li s + 119 -1.049660 7 Li s 61 1.042715 5 Li s + 80 -0.649237 5 Li dyy 138 0.652252 7 Li dyy + 135 0.641437 7 Li dxx 140 0.640713 7 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.403177D+00 + MO Center= -4.7D-02, -8.4D-01, -4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.071654 1 Li s 94 -2.994347 6 Li s + 14 -2.712754 1 Li s 102 2.698047 6 Li s + 10 -1.174649 1 Li s 1 -1.162332 1 Li s + 98 1.165062 6 Li s 89 1.120216 6 Li s + 2 1.080523 1 Li s 90 -1.042590 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.461756D+00 + MO Center= 1.3D-02, -3.9D-01, 8.9D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.051002 6 Li s 6 1.990471 1 Li s + 65 1.707758 5 Li s 123 1.710944 7 Li s + 89 -0.953827 6 Li s 1 -0.920660 1 Li s + 90 0.812548 6 Li s 2 0.778482 1 Li s + 60 -0.666463 5 Li s 118 -0.664996 7 Li s DFT Final Beta Molecular Orbital Analysis @@ -7997,946 +12432,1561 @@ task dft frequencies numerical MO Center= 1.3D+00, 8.8D-01, -1.3D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.583997 5 Li s 61 0.430025 5 Li s + 60 0.583997 5 Li s 61 0.430026 5 Li s + 65 0.069197 5 Li s 118 0.063455 7 Li s + 83 -0.047862 5 Li dxx 88 -0.047896 5 Li dzz + 86 -0.046855 5 Li dyy 119 0.046638 7 Li s + 66 0.030528 5 Li px 68 -0.030369 5 Li pz Vector 2 Occ=1.000000D+00 E=-1.780186D+00 MO Center= -1.2D+00, 8.6D-01, 1.3D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.584002 7 Li s 119 0.430039 7 Li s + 123 0.071788 7 Li s 60 -0.063537 5 Li s + 146 -0.047803 7 Li dzz 141 -0.047348 7 Li dxx + 144 -0.047335 7 Li dyy 61 -0.046875 5 Li s + 126 0.029301 7 Li pz 124 -0.028160 7 Li px Vector 3 Occ=1.000000D+00 E=-1.762451D+00 MO Center= -2.7D-01, -1.0D+00, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.467207 1 Li s 89 0.354910 6 Li s - 2 0.343584 1 Li s 90 0.261479 6 Li s + 1 0.467218 1 Li s 89 0.354897 6 Li s + 2 0.343592 1 Li s 90 0.261469 6 Li s + 6 0.072994 1 Li s 94 0.064796 6 Li s + 102 -0.050233 6 Li s 24 -0.038922 1 Li dxx + 29 -0.038956 1 Li dzz 27 -0.038494 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.761474D+00 MO Center= 2.3D-01, -1.0D+00, 2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.467995 6 Li s 1 -0.355941 1 Li s - 90 0.342234 6 Li s 2 -0.259782 1 Li s - 14 -0.217178 1 Li s 102 0.211638 6 Li s + 89 0.468005 6 Li s 1 -0.355927 1 Li s + 90 0.342242 6 Li s 2 -0.259772 1 Li s + 14 -0.217146 1 Li s 102 0.211607 6 Li s + 98 0.070843 6 Li s 10 -0.063112 1 Li s + 112 -0.045191 6 Li dxx 117 -0.044930 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.301618D-01 + Vector 5 Occ=1.000000D+00 E=-4.301585D-01 MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243021 3 H s 148 0.242490 8 H s - 42 0.172040 3 H s 149 0.170947 8 H s - 40 0.154795 3 H s 147 0.154567 8 H s + 41 0.243022 3 H s 148 0.242491 8 H s + 42 0.172028 3 H s 149 0.170935 8 H s + 40 0.154794 3 H s 147 0.154565 8 H s + 65 0.112657 5 Li s 123 0.112482 7 Li s + 69 0.101878 5 Li s 127 0.102194 7 Li s - Vector 6 Occ=1.000000D+00 E=-3.024112D-01 + Vector 6 Occ=1.000000D+00 E=-3.024110D-01 MO Center= -1.8D-02, -8.3D-01, -1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231573 2 H s 52 0.231161 4 H s - 6 0.183300 1 Li s 94 0.183705 6 Li s - 31 0.181379 2 H s 51 0.180984 4 H s + 32 0.231567 2 H s 52 0.231156 4 H s + 6 0.183293 1 Li s 94 0.183698 6 Li s + 31 0.181380 2 H s 51 0.180985 4 H s + 30 0.120087 2 H s 50 0.119835 4 H s + 102 -0.116146 6 Li s 33 -0.107180 2 H s - Vector 7 Occ=1.000000D+00 E=-2.767290D-01 + Vector 7 Occ=1.000000D+00 E=-2.767291D-01 MO Center= -1.5D-02, -8.8D-01, -2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254437 2 H s 52 -0.254939 4 H s + 32 0.254435 2 H s 52 -0.254937 4 H s 31 0.203029 2 H s 51 -0.203295 4 H s + 65 -0.134352 5 Li s 123 0.133798 7 Li s + 30 0.131375 2 H s 50 -0.131557 4 H s + 131 -0.102417 7 Li s 73 0.101824 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.683484D-01 + Vector 8 Occ=0.000000D+00 E=-1.683486D-01 MO Center= -3.0D-02, 5.5D-01, -2.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.657600 1 Li s 102 -0.657659 6 Li s - 43 -0.519617 3 H s 150 0.515189 8 H s - 6 -0.330362 1 Li s 94 0.331473 6 Li s - 10 -0.206414 1 Li s 98 0.194478 6 Li s - 149 0.181128 8 H s 42 -0.179331 3 H s + 14 0.654945 1 Li s 102 -0.654940 6 Li s + 43 -0.519521 3 H s 150 0.515112 8 H s + 6 -0.330442 1 Li s 94 0.331560 6 Li s + 10 -0.205634 1 Li s 98 0.193704 6 Li s + 149 0.181152 8 H s 42 -0.179351 3 H s - Vector 9 Occ=0.000000D+00 E=-1.600590D-01 + Vector 9 Occ=0.000000D+00 E=-1.600575D-01 MO Center= 1.1D-01, 1.5D+00, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.656203 5 Li s 127 0.643707 7 Li s - 65 0.231857 5 Li s 123 0.226952 7 Li s - 53 -0.198689 4 H s 33 -0.195669 2 H s + 69 0.656164 5 Li s 127 0.643682 7 Li s + 65 0.232027 5 Li s 123 0.227121 7 Li s + 53 -0.198410 4 H s 33 -0.195384 2 H s + 7 -0.121140 1 Li px 9 -0.118972 1 Li pz + 95 0.117621 6 Li px 97 0.116159 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.533656D-01 + Vector 10 Occ=0.000000D+00 E=-1.533643D-01 MO Center= -5.3D-03, 1.8D+00, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.716499 7 Li s 69 0.701820 5 Li s - 123 -0.234200 7 Li s 65 0.230836 5 Li s - 33 0.185160 2 H s 53 -0.179704 4 H s - 67 0.163312 5 Li py 125 -0.162984 7 Li py + 127 -0.715846 7 Li s 69 0.701170 5 Li s + 123 -0.234282 7 Li s 65 0.230915 5 Li s + 33 0.185161 2 H s 53 -0.179714 4 H s + 67 0.163204 5 Li py 125 -0.162875 7 Li py + 126 -0.112082 7 Li pz 66 0.108713 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.348715D-01 + Vector 11 Occ=0.000000D+00 E=-1.348697D-01 MO Center= -9.0D-02, -1.4D+00, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.605097 1 Li s 98 0.588202 6 Li s - 33 -0.474722 2 H s 53 -0.476377 4 H s - 102 0.229422 6 Li s 14 0.204699 1 Li s - 73 -0.185224 5 Li s 131 -0.185600 7 Li s + 10 0.604041 1 Li s 98 0.587149 6 Li s + 33 -0.474808 2 H s 53 -0.476461 4 H s + 102 0.230364 6 Li s 14 0.205080 1 Li s + 73 -0.186105 5 Li s 131 -0.186548 7 Li s + 7 -0.146056 1 Li px 9 -0.144172 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.223270D-01 + Vector 12 Occ=0.000000D+00 E=-1.223254D-01 MO Center= 3.9D-02, -9.2D-01, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.071303 6 Li s 10 1.044254 1 Li s - 150 1.040282 8 H s 43 -1.034211 3 H s - 14 0.696651 1 Li s 102 -0.698326 6 Li s - 42 -0.222331 3 H s 149 0.221895 8 H s - 41 -0.155706 3 H s 148 0.155218 8 H s + 98 -1.068911 6 Li s 10 1.042011 1 Li s + 150 1.040005 8 H s 43 -1.033904 3 H s + 14 0.690657 1 Li s 102 -0.693038 6 Li s + 42 -0.222420 3 H s 149 0.221952 8 H s + 41 -0.155715 3 H s 148 0.155228 8 H s - Vector 13 Occ=0.000000D+00 E=-1.083813D-01 - MO Center= 1.4D-03, 2.6D-01, -4.2D-03, r^2= 1.8D+01 + Vector 13 Occ=0.000000D+00 E=-1.083751D-01 + MO Center= 1.4D-03, 2.6D-01, -4.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.366549 5 Li pz 128 -0.367857 7 Li px - 70 0.364549 5 Li px 130 -0.360489 7 Li pz - 13 0.228634 1 Li pz 101 -0.225773 6 Li pz - 11 -0.224551 1 Li px 99 0.222082 6 Li px + 72 0.367101 5 Li pz 128 -0.368408 7 Li px + 70 0.365039 5 Li px 130 -0.360981 7 Li pz + 13 0.228869 1 Li pz 101 -0.225975 6 Li pz + 11 -0.224777 1 Li px 99 0.222260 6 Li px + 9 0.106911 1 Li pz 97 -0.106205 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.073880D-01 + Vector 14 Occ=0.000000D+00 E=-1.073799D-01 MO Center= -3.6D-02, -1.1D+00, -4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.884710 6 Li s 10 0.794432 1 Li s - 12 0.688507 1 Li py 100 0.677752 6 Li py - 73 -0.649797 5 Li s 131 -0.652914 7 Li s - 102 0.616803 6 Li s 14 0.592992 1 Li s - 33 -0.360105 2 H s 53 -0.361596 4 H s + 98 0.887451 6 Li s 10 0.797038 1 Li s + 12 0.689733 1 Li py 100 0.678978 6 Li py + 131 -0.628010 7 Li s 73 -0.624714 5 Li s + 102 0.592385 6 Li s 14 0.567749 1 Li s + 33 -0.359481 2 H s 53 -0.360962 4 H s - Vector 15 Occ=0.000000D+00 E=-9.727759D-02 - MO Center= 4.9D-02, 1.4D+00, 2.6D-02, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.724627D-02 + MO Center= 4.9D-02, 1.4D+00, 2.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.853922 1 Li s 102 0.841270 6 Li s - 131 -0.834999 7 Li s 73 -0.829224 5 Li s - 53 -0.534754 4 H s 33 -0.530368 2 H s - 71 -0.524204 5 Li py 129 -0.524102 7 Li py - 72 -0.385292 5 Li pz 128 -0.374045 7 Li px + 14 0.875183 1 Li s 102 0.859276 6 Li s + 131 -0.854497 7 Li s 73 -0.847524 5 Li s + 53 -0.539409 4 H s 33 -0.535041 2 H s + 71 -0.528138 5 Li py 129 -0.528063 7 Li py + 72 -0.388014 5 Li pz 128 -0.376724 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.118084D-02 - MO Center= -2.3D-02, -1.1D+00, -7.1D-03, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.114484D-02 + MO Center= -2.3D-02, -1.0D+00, -7.1D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.141689 5 Li s 131 -1.130609 7 Li s - 127 0.872366 7 Li s 69 -0.866887 5 Li s - 33 0.816496 2 H s 53 -0.812630 4 H s - 129 0.470287 7 Li py 71 -0.463863 5 Li py - 13 -0.430896 1 Li pz 101 -0.431862 6 Li pz + 73 1.215025 5 Li s 131 -1.203416 7 Li s + 127 0.879144 7 Li s 69 -0.873586 5 Li s + 33 0.821951 2 H s 53 -0.818032 4 H s + 129 0.471935 7 Li py 71 -0.465449 5 Li py + 13 -0.433394 1 Li pz 101 -0.434372 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.714821D-02 - MO Center= 3.0D-02, 1.6D+00, 3.8D-02, r^2= 2.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.701708D-02 + MO Center= 3.0D-02, 1.6D+00, 3.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.344101 1 Li s 102 -3.292082 6 Li s - 98 2.069652 6 Li s 10 -2.038622 1 Li s - 150 1.002431 8 H s 43 -0.992164 3 H s - 128 -0.593691 7 Li px 70 -0.590729 5 Li px - 72 -0.586392 5 Li pz 130 -0.581998 7 Li pz + 14 3.698999 1 Li s 102 -3.650334 6 Li s + 98 2.111357 6 Li s 10 -2.080019 1 Li s + 150 1.021643 8 H s 43 -1.011709 3 H s + 70 -0.600107 5 Li px 128 -0.602979 7 Li px + 72 -0.595618 5 Li pz 130 -0.591325 7 Li pz - Vector 18 Occ=0.000000D+00 E=-6.987146D-02 - MO Center= 4.0D-03, 5.2D-01, 5.3D-03, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-6.962961D-02 + MO Center= 2.3D-03, 4.9D-01, 3.8D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.588501 5 Li s 131 4.573319 7 Li s - 102 -3.756636 6 Li s 14 -3.721726 1 Li s - 10 -1.964279 1 Li s 98 -1.961879 6 Li s - 69 1.549547 5 Li s 127 1.545038 7 Li s - 75 -0.770121 5 Li py 133 -0.765397 7 Li py + 73 4.502756 5 Li s 131 4.489196 7 Li s + 102 -3.670834 6 Li s 14 -3.644643 1 Li s + 10 -1.994522 1 Li s 98 -1.990184 6 Li s + 69 1.566046 5 Li s 127 1.561413 7 Li s + 75 -0.774874 5 Li py 133 -0.770133 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.572256D-02 - MO Center= -2.8D-02, -5.7D-01, -3.5D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.565684D-02 + MO Center= -2.8D-02, -5.6D-01, -3.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.880702 1 Li pz 11 0.867574 1 Li px - 101 -0.854378 6 Li pz 99 0.840043 6 Li px - 129 -0.830455 7 Li py 71 0.819207 5 Li py - 72 0.803379 5 Li pz 128 -0.786694 7 Li px - 130 0.751801 7 Li pz 70 -0.744615 5 Li px + 13 -0.889957 1 Li pz 11 0.876632 1 Li px + 101 -0.863176 6 Li pz 99 0.848674 6 Li px + 129 -0.834591 7 Li py 71 0.823394 5 Li py + 72 0.806288 5 Li pz 128 -0.789721 7 Li px + 130 0.754406 7 Li pz 70 -0.747141 5 Li px - Vector 20 Occ=0.000000D+00 E=-5.889850D-02 - MO Center= -3.2D-01, -2.3D+00, 2.7D-01, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-5.879831D-02 + MO Center= -2.9D-01, -9.6D-01, 3.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.020053 6 Li s 14 5.781428 1 Li s - 103 1.679399 6 Li px 12 -1.641139 1 Li py - 17 1.581671 1 Li pz 100 1.580765 6 Li py - 16 -1.371352 1 Li py 104 1.271302 6 Li py - 99 1.163540 6 Li px 13 1.062760 1 Li pz + 102 -2.142904 6 Li s 14 2.093519 1 Li s + 103 1.831246 6 Li px 17 1.796161 1 Li pz + 99 1.624289 6 Li px 13 1.591599 1 Li pz + 101 -1.145392 6 Li pz 70 -1.134254 5 Li px + 11 -1.127835 1 Li px 72 -1.108099 5 Li pz - Vector 21 Occ=0.000000D+00 E=-5.887018D-02 - MO Center= 3.1D-01, -9.5D-01, -3.0D-01, r^2= 3.2D+01 + Vector 21 Occ=0.000000D+00 E=-5.877143D-02 + MO Center= 2.9D-01, -2.2D+00, -3.4D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.070749 6 Li s 14 1.943304 1 Li s - 105 1.888516 6 Li pz 15 1.812511 1 Li px - 101 1.630754 6 Li pz 11 1.556030 1 Li px - 13 -1.176057 1 Li pz 99 -1.136376 6 Li px - 128 -1.114920 7 Li px 130 -1.105058 7 Li pz + 102 -6.056586 6 Li s 14 5.790464 1 Li s + 105 1.672099 6 Li pz 12 -1.647997 1 Li py + 15 1.593878 1 Li px 100 1.587420 6 Li py + 16 -1.297150 1 Li py 101 1.196885 6 Li pz + 104 1.190361 6 Li py 11 1.097332 1 Li px - Vector 22 Occ=0.000000D+00 E=-5.640484D-02 - MO Center= 8.5D-02, 7.8D-01, -7.6D-02, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-5.600895D-02 + MO Center= 7.3D-02, 8.2D-01, -6.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.431849 5 Li s 127 2.404737 7 Li s - 73 2.333030 5 Li s 131 2.328368 7 Li s - 102 -2.289779 6 Li s 14 -2.195171 1 Li s - 98 -2.079558 6 Li s 10 -2.024906 1 Li s - 130 -0.987183 7 Li pz 70 -0.968487 5 Li px + 69 2.571552 5 Li s 127 2.545931 7 Li s + 98 -2.168971 6 Li s 10 -2.109428 1 Li s + 73 1.852566 5 Li s 131 1.860982 7 Li s + 102 -1.808543 6 Li s 14 -1.741432 1 Li s + 130 -1.027338 7 Li pz 70 -1.008815 5 Li px - Vector 23 Occ=0.000000D+00 E=-5.552388D-02 - MO Center= -3.7D-02, 3.7D+00, 1.5D-01, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-5.503596D-02 + MO Center= -2.2D-02, 3.6D+00, 1.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.775263 7 Li s 133 -0.752270 7 Li py - 73 0.740171 5 Li s 75 0.729952 5 Li py - 69 -0.697810 5 Li s 131 -0.657567 7 Li s - 129 -0.612126 7 Li py 71 0.587620 5 Li py - 33 -0.400265 2 H s 53 0.387494 4 H s + 73 1.401483 5 Li s 131 -1.335803 7 Li s + 127 0.855537 7 Li s 69 -0.785546 5 Li s + 133 -0.659403 7 Li py 75 0.640390 5 Li py + 129 -0.642648 7 Li py 71 0.620885 5 Li py + 33 -0.432325 2 H s 53 0.421400 4 H s - Vector 24 Occ=0.000000D+00 E=-5.310715D-02 - MO Center= 4.7D-02, -2.4D+00, 3.2D-02, r^2= 4.1D+01 + Vector 24 Occ=0.000000D+00 E=-5.276673D-02 + MO Center= 3.5D-02, -2.4D+00, 2.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.274383 1 Li s 73 -14.921982 5 Li s - 102 14.941563 6 Li s 131 -14.881583 7 Li s - 10 4.172110 1 Li s 98 4.033902 6 Li s - 75 2.742890 5 Li py 69 -2.720699 5 Li s - 133 2.724077 7 Li py 127 -2.707708 7 Li s + 14 15.253890 1 Li s 102 15.045204 6 Li s + 73 -14.954998 5 Li s 131 -14.922412 7 Li s + 10 4.196200 1 Li s 98 4.053540 6 Li s + 69 -2.711675 5 Li s 75 2.720072 5 Li py + 127 -2.698190 7 Li s 133 2.701640 7 Li py - Vector 25 Occ=0.000000D+00 E=-5.086323D-02 - MO Center= -4.1D-01, -7.9D-01, -4.0D-01, r^2= 4.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.057033D-02 + MO Center= -3.9D-01, -8.0D-01, -3.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 3.346079 8 H s 14 3.309051 1 Li s - 43 -3.295700 3 H s 102 -3.154058 6 Li s - 10 2.520838 1 Li s 98 -2.385298 6 Li s - 15 1.361945 1 Li px 17 1.323193 1 Li pz - 103 1.249440 6 Li px 105 1.244325 6 Li pz + 150 -3.408579 8 H s 43 3.361334 3 H s + 10 -2.722312 1 Li s 98 2.541138 6 Li s + 14 -2.446901 1 Li s 102 2.133927 6 Li s + 15 -1.212445 1 Li px 17 -1.177065 1 Li pz + 11 -1.095162 1 Li px 103 -1.095475 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.844462D-02 - MO Center= 2.7D-01, 1.9D-01, 2.7D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.782048D-02 + MO Center= 2.6D-01, 2.1D-02, 2.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.560741 6 Li s 10 1.322294 1 Li s - 102 1.319170 6 Li s 73 -1.183827 5 Li s - 131 -1.130666 7 Li s 103 -1.006047 6 Li px - 105 -1.003480 6 Li pz 14 0.988174 1 Li s - 33 -0.929393 2 H s 53 -0.924417 4 H s + 102 2.599890 6 Li s 73 -2.528106 5 Li s + 131 -2.477240 7 Li s 14 2.437306 1 Li s + 98 1.943965 6 Li s 10 1.694543 1 Li s + 33 -1.157683 2 H s 53 -1.152520 4 H s + 103 -1.100618 6 Li px 105 -1.095438 6 Li pz - Vector 27 Occ=0.000000D+00 E=-4.737237D-02 - MO Center= -3.1D-03, 4.8D-01, -2.5D-03, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.677236D-02 + MO Center= -5.7D-03, 4.3D-01, -4.6D-03, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.913894 7 Li px 74 0.906343 5 Li px - 76 0.897564 5 Li pz 134 -0.883014 7 Li pz - 103 0.379061 6 Li px 105 -0.376338 6 Li pz - 15 -0.373048 1 Li px 17 0.368074 1 Li pz - 9 -0.222968 1 Li pz 97 0.223343 6 Li pz + 132 -0.867530 7 Li px 76 0.852854 5 Li pz + 74 0.848526 5 Li px 134 -0.828651 7 Li pz + 15 -0.427810 1 Li px 103 0.427657 6 Li px + 105 -0.425347 6 Li pz 17 0.422027 1 Li pz + 9 -0.228893 1 Li pz 97 0.228903 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.449074D-02 - MO Center= 6.3D-02, -1.7D+00, 4.6D-02, r^2= 4.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.420252D-02 + MO Center= 4.9D-02, -1.4D+00, 3.3D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.510266 1 Li s 102 26.390395 6 Li s - 131 -26.183763 7 Li s 73 -26.009247 5 Li s - 10 6.575042 1 Li s 98 6.423967 6 Li s - 104 5.012681 6 Li py 16 4.867237 1 Li py - 33 -3.882085 2 H s 53 -3.897609 4 H s + 14 25.451944 1 Li s 102 25.426690 6 Li s + 131 -25.184806 7 Li s 73 -24.996775 5 Li s + 10 6.567390 1 Li s 98 6.454701 6 Li s + 104 4.871492 6 Li py 16 4.732076 1 Li py + 33 -3.838932 2 H s 53 -3.855701 4 H s - Vector 29 Occ=0.000000D+00 E=-4.340719D-02 - MO Center= -3.2D-02, -1.6D+00, -3.8D-02, r^2= 5.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.294737D-02 + MO Center= -3.3D-02, -1.5D+00, -3.5D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.767468 5 Li s 131 -29.825436 7 Li s - 69 7.041173 5 Li s 127 -7.059292 7 Li s - 134 3.860044 7 Li pz 74 -3.796967 5 Li px - 76 3.742432 5 Li pz 132 -3.709094 7 Li px - 33 3.240896 2 H s 53 -3.232797 4 H s + 73 29.252936 5 Li s 131 -29.308498 7 Li s + 69 7.399794 5 Li s 127 -7.418981 7 Li s + 134 3.719025 7 Li pz 74 -3.657249 5 Li px + 76 3.596375 5 Li pz 132 -3.565367 7 Li px + 33 3.319202 2 H s 53 -3.310199 4 H s - Vector 30 Occ=0.000000D+00 E=-4.131660D-02 - MO Center= -3.4D-02, 9.5D-01, -2.9D-02, r^2= 5.2D+01 + Vector 30 Occ=0.000000D+00 E=-4.077497D-02 + MO Center= -2.2D-02, 7.8D-01, -1.8D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.775954 6 Li s 14 -8.634915 1 Li s - 150 -5.574754 8 H s 43 5.350685 3 H s - 98 4.572746 6 Li s 10 -3.965384 1 Li s - 100 1.740675 6 Li py 132 -1.453140 7 Li px - 12 -1.440558 1 Li py 76 -1.410369 5 Li pz + 102 7.712381 6 Li s 14 -5.898895 1 Li s + 150 -5.724624 8 H s 43 5.504198 3 H s + 98 4.780905 6 Li s 10 -4.213189 1 Li s + 100 1.759485 6 Li py 12 -1.473430 1 Li py + 132 -1.300073 7 Li px 76 -1.257784 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.871246D-02 - MO Center= 5.7D-02, 1.5D+00, 3.4D-02, r^2= 6.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.753891D-02 + MO Center= 5.7D-02, 1.4D+00, 2.3D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.036835 1 Li s 73 -9.788290 5 Li s - 131 -9.679199 7 Li s 102 9.520384 6 Li s - 75 2.130420 5 Li py 133 2.095906 7 Li py - 98 -1.912717 6 Li s 10 -1.870754 1 Li s - 16 1.456402 1 Li py 104 1.453169 6 Li py + 14 11.116515 1 Li s 73 -10.872276 5 Li s + 131 -10.774737 7 Li s 102 10.639934 6 Li s + 75 2.286745 5 Li py 133 2.248399 7 Li py + 10 -1.703424 1 Li s 98 -1.710283 6 Li s + 16 1.646214 1 Li py 104 1.643428 6 Li py - Vector 32 Occ=0.000000D+00 E=-3.498544D-02 - MO Center= -1.1D-02, -1.5D-01, 2.2D-02, r^2= 6.2D+01 + Vector 32 Occ=0.000000D+00 E=-3.413972D-02 + MO Center= -1.7D-02, -3.1D-01, 2.5D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.819536 5 Li s 127 -5.826953 7 Li s - 131 -4.537075 7 Li s 73 4.346825 5 Li s - 133 3.089658 7 Li py 75 -3.043922 5 Li py - 130 1.706309 7 Li pz 70 -1.675316 5 Li px - 72 1.645892 5 Li pz 128 -1.632226 7 Li px + 69 5.500663 5 Li s 127 -5.507475 7 Li s + 131 -4.042782 7 Li s 73 3.843691 5 Li s + 133 2.956166 7 Li py 75 -2.909231 5 Li py + 130 1.600556 7 Li pz 70 -1.571409 5 Li px + 72 1.543943 5 Li pz 128 -1.531292 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.209371D-02 - MO Center= 1.3D-02, 1.2D+00, 1.7D-02, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.118783D-02 + MO Center= 1.3D-02, 1.3D+00, 1.8D-02, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -75.839258 6 Li s 14 75.384567 1 Li s - 15 8.904042 1 Li px 17 8.806087 1 Li pz - 103 8.757056 6 Li px 105 8.620149 6 Li pz - 104 -5.717991 6 Li py 16 5.054034 1 Li py - 150 -3.291772 8 H s 43 3.199759 3 H s + 102 -77.466306 6 Li s 14 76.936245 1 Li s + 15 9.082301 1 Li px 17 8.982309 1 Li pz + 103 8.941898 6 Li px 105 8.799310 6 Li pz + 104 -5.768329 6 Li py 16 5.079793 1 Li py + 132 3.134952 7 Li px 76 3.108671 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.397326D-02 - MO Center= 1.5D-01, 3.1D+00, -8.6D-03, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.291737D-02 + MO Center= 1.5D-01, 3.0D+00, -8.8D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.516891 1 Li s 73 -23.231569 5 Li s - 102 22.265563 6 Li s 131 -21.917044 7 Li s - 69 4.285830 5 Li s 75 4.285438 5 Li py - 127 4.213188 7 Li s 133 4.010086 7 Li py - 74 3.528353 5 Li px 134 3.454573 7 Li pz + 14 22.562209 1 Li s 73 -22.291526 5 Li s + 102 21.275493 6 Li s 131 -20.881553 7 Li s + 75 4.185324 5 Li py 69 4.019812 5 Li s + 127 3.898400 7 Li s 133 3.863421 7 Li py + 74 3.405872 5 Li px 134 3.353855 7 Li pz - Vector 35 Occ=0.000000D+00 E=-2.341028D-02 - MO Center= -5.7D-02, 2.3D-01, 3.8D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.254711D-02 + MO Center= -8.3D-02, 3.1D-01, 4.6D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.042464 7 Li s 73 31.414894 5 Li s - 133 7.312101 7 Li py 75 -7.218011 5 Li py - 17 5.055470 1 Li pz 15 -4.920190 1 Li px - 105 4.851773 6 Li pz 127 4.836304 7 Li s - 103 -4.772753 6 Li px 69 -4.697076 5 Li s + 131 -33.076112 7 Li s 73 32.265841 5 Li s + 133 7.431665 7 Li py 75 -7.304363 5 Li py + 17 5.228403 1 Li pz 15 -5.075856 1 Li px + 105 4.798461 6 Li pz 103 -4.720662 6 Li px + 127 4.663153 7 Li s 69 -4.496782 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.279304D-02 - MO Center= 1.9D-02, 4.0D-02, 9.6D-03, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.187682D-02 + MO Center= -1.3D-02, 7.6D-02, -1.8D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 6.286177 6 Li px 17 6.191336 1 Li pz - 105 -5.883793 6 Li pz 15 -5.611950 1 Li px - 74 -4.489530 5 Li px 76 -4.480809 5 Li pz - 132 4.320511 7 Li px 134 4.186108 7 Li pz - 99 -1.119725 6 Li px 13 -1.100329 1 Li pz + 103 6.283697 6 Li px 105 -6.116236 6 Li pz + 17 5.968359 1 Li pz 15 -5.608316 1 Li px + 76 -4.579165 5 Li pz 132 4.565114 7 Li px + 74 -4.256497 5 Li px 134 4.085371 7 Li pz + 131 1.898496 7 Li s 73 -1.829101 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.265441D-02 - MO Center= -1.3D-02, 1.6D+00, 5.1D-02, r^2= 8.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.144189D-02 + MO Center= 5.3D-02, 1.6D+00, 6.1D-02, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.040549 5 Li s 131 -40.030501 7 Li s - 74 -7.246480 5 Li px 132 -7.175537 7 Li px - 134 7.096319 7 Li pz 76 6.972283 5 Li pz - 75 -3.552815 5 Li py 133 3.501059 7 Li py - 69 1.911183 5 Li s 127 -1.881455 7 Li s + 73 39.266551 5 Li s 131 -38.907449 7 Li s + 74 -7.507618 5 Li px 132 -7.250651 7 Li px + 134 6.849342 7 Li pz 76 6.629246 5 Li pz + 75 -3.355321 5 Li py 133 3.266543 7 Li py + 17 2.001650 1 Li pz 105 1.928267 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.255244D-02 - MO Center= -1.4D-02, -1.5D+00, -1.2D-02, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.141288D-02 + MO Center= -1.4D-02, -1.4D+00, -8.4D-03, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.177011 6 Li s 14 14.085009 1 Li s - 16 -7.049952 1 Li py 104 6.675598 6 Li py - 105 5.451524 6 Li pz 15 5.378769 1 Li px - 103 5.129279 6 Li px 17 4.640023 1 Li pz - 134 -3.569230 7 Li pz 76 -3.193537 5 Li pz + 102 -15.935847 6 Li s 14 15.240207 1 Li s + 16 -6.968884 1 Li py 104 6.479348 6 Li py + 103 5.532418 6 Li px 15 5.482954 1 Li px + 105 5.404957 6 Li pz 131 5.119912 7 Li s + 17 4.797861 1 Li pz 73 -4.420127 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.094679D-02 - MO Center= -9.9D-02, -2.4D+00, -8.5D-02, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.026452D-02 + MO Center= -1.1D-01, -2.3D+00, -8.3D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.435830 1 Li s 131 -39.994566 7 Li s - 73 -39.329488 5 Li s 102 38.578180 6 Li s - 104 7.205250 6 Li py 16 6.983437 1 Li py - 75 5.342371 5 Li py 133 5.366485 7 Li py - 134 4.444336 7 Li pz 98 -4.386101 6 Li s + 14 41.890286 1 Li s 131 -41.080932 7 Li s + 73 -40.315374 5 Li s 102 39.229241 6 Li s + 104 7.395403 6 Li py 16 7.105600 1 Li py + 133 5.538718 7 Li py 75 5.510270 5 Li py + 134 4.576802 7 Li pz 74 4.376008 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.516490D-02 - MO Center= -1.8D-02, -4.6D-01, -1.4D-02, r^2= 6.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.493813D-02 + MO Center= -6.1D-03, -4.4D-01, -2.2D-03, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 105.134809 1 Li s 102 -105.308215 6 Li s - 10 16.665743 1 Li s 98 -16.449808 6 Li s - 15 13.161786 1 Li px 17 12.968659 1 Li pz - 103 12.902797 6 Li px 105 12.683381 6 Li pz - 104 -7.477694 6 Li py 16 6.499007 1 Li py + 102 -104.428967 6 Li s 14 103.891478 1 Li s + 10 16.643445 1 Li s 98 -16.418233 6 Li s + 15 12.981751 1 Li px 17 12.787444 1 Li pz + 103 12.755222 6 Li px 105 12.538531 6 Li pz + 104 -7.537412 6 Li py 16 6.509199 1 Li py - Vector 41 Occ=0.000000D+00 E=-8.801531D-03 - MO Center= -4.2D-02, -1.9D+00, -4.8D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-8.142626D-03 + MO Center= -4.5D-02, -2.0D+00, -5.1D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.053775 6 Li s 73 -21.584343 5 Li s - 131 -21.661985 7 Li s 14 18.706720 1 Li s - 69 -7.436371 5 Li s 127 -7.471281 7 Li s - 98 4.670711 6 Li s 75 3.804108 5 Li py - 133 3.803386 7 Li py 10 3.266524 1 Li s + 102 24.149001 6 Li s 73 -20.894863 5 Li s + 131 -20.968663 7 Li s 14 18.239578 1 Li s + 69 -7.545814 5 Li s 127 -7.580903 7 Li s + 98 4.730170 6 Li s 75 3.705744 5 Li py + 133 3.705918 7 Li py 10 3.387387 1 Li s - Vector 42 Occ=0.000000D+00 E=-1.206223D-03 - MO Center= -4.0D-03, -4.9D-01, -8.7D-03, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-7.412375D-04 + MO Center= -2.8D-03, -4.9D-01, -7.7D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.373329 6 Li pz 15 1.352554 1 Li px - 17 -1.341412 1 Li pz 103 -1.336669 6 Li px - 13 1.036692 1 Li pz 101 -1.041849 6 Li pz - 99 1.034016 6 Li px 11 -1.013219 1 Li px - 128 -0.614606 7 Li px 72 0.603660 5 Li pz + 105 1.359733 6 Li pz 15 1.338907 1 Li px + 17 -1.327463 1 Li pz 103 -1.322410 6 Li px + 101 -1.040325 6 Li pz 13 1.034747 1 Li pz + 99 1.033456 6 Li px 11 -1.010136 1 Li px + 128 -0.614542 7 Li px 72 0.603646 5 Li pz - Vector 43 Occ=0.000000D+00 E= 2.853339D-03 - MO Center= -9.7D-02, 9.8D-01, -1.1D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 3.332215D-03 + MO Center= -1.4D-01, 1.0D+00, -1.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.191739 1 Li s 73 -21.606411 5 Li s - 131 -21.241832 7 Li s 102 18.107908 6 Li s - 10 4.223841 1 Li s 69 -3.826717 5 Li s - 127 -3.845120 7 Li s 16 3.306944 1 Li py - 75 3.093689 5 Li py 133 3.045334 7 Li py + 14 24.916096 1 Li s 73 -21.341404 5 Li s + 131 -20.993325 7 Li s 102 16.827206 6 Li s + 10 4.684549 1 Li s 69 -3.768939 5 Li s + 127 -3.787124 7 Li s 16 3.336994 1 Li py + 75 3.057764 5 Li py 133 3.011380 7 Li py - Vector 44 Occ=0.000000D+00 E= 3.764028D-03 - MO Center= 1.3D-01, -6.3D-01, 1.2D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.054028D-03 + MO Center= 1.7D-01, -6.2D-01, 1.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.593582 6 Li s 14 52.237408 1 Li s - 98 -21.113412 6 Li s 10 20.868825 1 Li s - 99 5.900212 6 Li px 11 5.850133 1 Li px - 13 5.801557 1 Li pz 101 5.822349 6 Li pz - 15 5.226301 1 Li px 17 5.207671 1 Li pz + 102 -53.070039 6 Li s 14 50.944883 1 Li s + 98 -21.232493 6 Li s 10 20.857578 1 Li s + 99 5.918809 6 Li px 11 5.828917 1 Li px + 101 5.840317 6 Li pz 13 5.779955 1 Li pz + 15 5.079296 1 Li px 17 5.061087 1 Li pz - Vector 45 Occ=0.000000D+00 E= 7.515873D-03 - MO Center= -4.5D-04, 7.7D-01, 1.0D-03, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 7.955785D-03 + MO Center= -1.5D-03, 7.7D-01, 1.5D-04, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.820096 7 Li s 73 38.374915 5 Li s - 134 5.544410 7 Li pz 74 -5.451900 5 Li px - 76 5.393851 5 Li pz 132 -5.396579 7 Li px - 53 4.289717 4 H s 33 -4.254190 2 H s - 75 -2.909518 5 Li py 133 2.915395 7 Li py + 131 -38.711477 7 Li s 73 38.279059 5 Li s + 134 5.555072 7 Li pz 74 -5.462326 5 Li px + 76 5.406038 5 Li pz 132 -5.405871 7 Li px + 53 4.324087 4 H s 33 -4.290578 2 H s + 75 -2.858161 5 Li py 133 2.862317 7 Li py - Vector 46 Occ=0.000000D+00 E= 9.836066D-03 - MO Center= 5.9D-03, 2.2D-02, 1.7D-03, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.005575D-02 + MO Center= 6.1D-03, 4.7D-02, 2.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.249279 5 Li s 127 14.301572 7 Li s - 102 -8.500833 6 Li s 14 -7.557214 1 Li s - 73 6.703940 5 Li s 131 6.712611 7 Li s - 98 -5.755001 6 Li s 10 -5.357382 1 Li s - 33 -4.665680 2 H s 53 -4.650192 4 H s + 69 14.257836 5 Li s 127 14.309487 7 Li s + 102 -8.368862 6 Li s 14 -7.444323 1 Li s + 73 6.585532 5 Li s 131 6.597825 7 Li s + 98 -5.775369 6 Li s 10 -5.388272 1 Li s + 33 -4.660214 2 H s 53 -4.645197 4 H s - Vector 47 Occ=0.000000D+00 E= 1.849333D-02 + Vector 47 Occ=0.000000D+00 E= 1.879490D-02 MO Center= 2.9D-02, 8.5D-01, 1.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.923419 5 Li s 131 -15.873890 7 Li s - 69 5.841590 5 Li s 127 -5.785861 7 Li s - 75 -3.629446 5 Li py 133 3.617649 7 Li py - 72 2.842367 5 Li pz 130 2.807677 7 Li pz - 70 -2.773081 5 Li px 128 -2.781851 7 Li px + 73 15.312638 5 Li s 131 -15.258917 7 Li s + 69 5.869061 5 Li s 127 -5.815038 7 Li s + 75 -3.610141 5 Li py 133 3.598801 7 Li py + 72 2.839814 5 Li pz 130 2.804887 7 Li pz + 70 -2.770266 5 Li px 128 -2.779407 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.525279D-02 - MO Center= -5.1D-02, -5.0D-01, -3.5D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.558113D-02 + MO Center= -5.3D-02, -5.2D-01, -3.7D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.220505 1 Li s 131 -22.437062 7 Li s - 73 -22.034545 5 Li s 102 21.763586 6 Li s - 10 -6.964818 1 Li s 98 -6.307225 6 Li s - 16 3.967757 1 Li py 104 3.941118 6 Li py - 133 3.252658 7 Li py 75 3.204101 5 Li py + 14 24.738903 1 Li s 131 -22.920151 7 Li s + 73 -22.467845 5 Li s 102 22.160351 6 Li s + 10 -7.048380 1 Li s 98 -6.373198 6 Li s + 16 4.038619 1 Li py 104 4.005541 6 Li py + 133 3.329105 7 Li py 75 3.274266 5 Li py - Vector 49 Occ=0.000000D+00 E= 2.706012D-02 - MO Center= -2.0D-02, -4.6D-01, -9.8D-03, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.720716D-02 + MO Center= -2.1D-02, -4.5D-01, -9.4D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.660930 5 Li s 131 -33.639887 7 Li s - 69 -7.393137 5 Li s 127 7.417679 7 Li s - 75 -4.332452 5 Li py 133 4.290907 7 Li py - 134 4.023213 7 Li pz 74 -3.955513 5 Li px - 76 3.836106 5 Li pz 132 -3.807392 7 Li px + 73 34.305288 5 Li s 131 -34.251381 7 Li s + 69 -7.360240 5 Li s 127 7.380213 7 Li s + 75 -4.403183 5 Li py 133 4.356030 7 Li py + 134 4.102601 7 Li pz 74 -4.037759 5 Li px + 76 3.915157 5 Li pz 132 -3.884685 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.908060D-02 - MO Center= 3.2D-02, -3.9D-01, 2.9D-02, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.923914D-02 + MO Center= 3.3D-02, -3.9D-01, 2.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -74.962531 6 Li s 14 73.729007 1 Li s - 98 17.837421 6 Li s 10 -17.473126 1 Li s - 15 8.431728 1 Li px 17 8.358647 1 Li pz - 103 8.379301 6 Li px 105 8.257150 6 Li pz - 104 -5.417386 6 Li py 16 4.635329 1 Li py + 102 -75.537197 6 Li s 14 74.267959 1 Li s + 98 17.744634 6 Li s 10 -17.372258 1 Li s + 15 8.481867 1 Li px 17 8.410223 1 Li pz + 103 8.430174 6 Li px 105 8.308789 6 Li pz + 104 -5.473922 6 Li py 16 4.683204 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.997274D-02 - MO Center= 1.5D-02, 4.5D-01, 1.9D-02, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 4.009279D-02 + MO Center= 1.5D-02, 4.2D-01, 1.9D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.295796 1 Li s 73 -13.572219 5 Li s - 131 -13.563409 7 Li s 69 13.044139 5 Li s - 127 13.097835 7 Li s 102 12.280189 6 Li s - 10 -10.590831 1 Li s 98 -10.030706 6 Li s - 43 -7.912717 3 H s 150 -7.469209 8 H s + 14 13.887352 1 Li s 73 -13.176216 5 Li s + 131 -13.164850 7 Li s 69 12.766131 5 Li s + 127 12.818874 7 Li s 102 11.874086 6 Li s + 10 -10.378596 1 Li s 98 -9.819313 6 Li s + 43 -7.800145 3 H s 150 -7.369292 8 H s - Vector 52 Occ=0.000000D+00 E= 4.668097D-02 - MO Center= -1.0D-01, 2.9D-01, -1.3D-01, r^2= 2.5D+01 + Vector 52 Occ=0.000000D+00 E= 4.676777D-02 + MO Center= -8.5D-02, 3.3D-01, -1.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.132584 6 Li s 14 -18.283952 1 Li s - 131 -9.383417 7 Li s 73 -9.320768 5 Li s - 98 -9.212759 6 Li s 43 -8.542602 3 H s - 69 6.849979 5 Li s 127 6.873625 7 Li s - 103 -4.758008 6 Li px 105 -4.612614 6 Li pz + 102 35.580920 6 Li s 14 -21.749869 1 Li s + 98 -8.353464 6 Li s 43 -8.042919 3 H s + 131 -6.895080 7 Li s 73 -6.843889 5 Li s + 69 5.145673 5 Li s 127 5.159574 7 Li s + 103 -4.703030 6 Li px 105 -4.560227 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.692794D-02 - MO Center= 9.0D-02, 2.0D-02, 9.2D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.708588D-02 + MO Center= 7.2D-02, 5.4D-02, 7.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.337501 1 Li s 73 -20.542483 5 Li s - 131 -20.627664 7 Li s 127 14.273308 7 Li s - 69 14.192398 5 Li s 10 -10.971610 1 Li s - 150 -8.497856 8 H s 102 8.205406 6 Li s - 98 -6.508557 6 Li s 43 -4.018876 3 H s + 14 31.041035 1 Li s 73 -21.800594 5 Li s + 131 -21.892986 7 Li s 127 15.216994 7 Li s + 69 15.132226 5 Li s 102 13.023131 6 Li s + 10 -10.942753 1 Li s 150 -8.266512 8 H s + 98 -7.731681 6 Li s 43 -5.178969 3 H s - Vector 54 Occ=0.000000D+00 E= 5.427943D-02 - MO Center= -1.4D-02, 3.3D-01, 1.6D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.441102D-02 + MO Center= -1.4D-02, 3.4D-01, 1.6D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.514392 6 Li pz 103 -2.427967 6 Li px - 15 2.409257 1 Li px 17 -2.406240 1 Li pz - 101 -2.100181 6 Li pz 11 -2.059242 1 Li px - 13 2.057300 1 Li pz 99 2.041564 6 Li px - 132 -1.934467 7 Li px 76 1.906743 5 Li pz + 105 2.539845 6 Li pz 103 -2.454252 6 Li px + 15 2.433127 1 Li px 17 -2.431663 1 Li pz + 101 -2.102103 6 Li pz 11 -2.061243 1 Li px + 13 2.059615 1 Li pz 99 2.043692 6 Li px + 132 -1.956089 7 Li px 76 1.927685 5 Li pz - Vector 55 Occ=0.000000D+00 E= 6.270987D-02 - MO Center= -9.3D-03, -1.2D-01, -6.4D-03, r^2= 1.8D+01 + Vector 55 Occ=0.000000D+00 E= 6.277654D-02 + MO Center= -9.0D-03, -1.1D-01, -6.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.234453 7 Li s 69 7.173751 5 Li s - 71 -2.923161 5 Li py 129 2.920988 7 Li py - 73 -2.101026 5 Li s 131 2.093733 7 Li s - 53 -1.842352 4 H s 33 1.827308 2 H s - 65 -1.531264 5 Li s 123 1.533712 7 Li s + 127 -7.246809 7 Li s 69 7.188144 5 Li s + 71 -2.930877 5 Li py 129 2.928755 7 Li py + 73 -2.186507 5 Li s 131 2.177378 7 Li s + 53 -1.849508 4 H s 33 1.834219 2 H s + 65 -1.529910 5 Li s 123 1.532422 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.320787D-02 - MO Center= -1.7D-02, -1.2D+00, -2.2D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.334204D-02 + MO Center= -1.7D-02, -1.2D+00, -2.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -3.070923 1 Li py 12 2.977523 1 Li py - 104 2.935735 6 Li py 100 -2.858161 6 Li py - 105 1.572127 6 Li pz 102 -1.545117 6 Li s - 103 1.511343 6 Li px 101 -1.477114 6 Li pz - 15 1.410352 1 Li px 17 1.413251 1 Li pz + 16 -3.108000 1 Li py 12 2.983133 1 Li py + 104 2.971567 6 Li py 100 -2.862991 6 Li py + 105 1.589676 6 Li pz 102 -1.567767 6 Li s + 103 1.534428 6 Li px 101 -1.474829 6 Li pz + 15 1.432443 1 Li px 17 1.429137 1 Li pz - Vector 57 Occ=0.000000D+00 E= 7.697244D-02 - MO Center= -1.8D-03, -5.6D-01, -1.2D-02, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.712491D-02 + MO Center= -1.7D-03, -5.6D-01, -1.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.024334 7 Li s 73 19.846281 5 Li s - 53 4.115125 4 H s 33 -4.060019 2 H s - 134 3.207524 7 Li pz 74 -3.133243 5 Li px - 76 3.085090 5 Li pz 132 -3.064352 7 Li px - 75 -2.159929 5 Li py 133 2.150719 7 Li py + 131 -20.180050 7 Li s 73 20.000251 5 Li s + 53 4.118364 4 H s 33 -4.062249 2 H s + 134 3.237592 7 Li pz 74 -3.162569 5 Li px + 76 3.114033 5 Li pz 132 -3.092993 7 Li px + 75 -2.169171 5 Li py 133 2.159845 7 Li py - Vector 58 Occ=0.000000D+00 E= 8.342029D-02 + Vector 58 Occ=0.000000D+00 E= 8.347021D-02 MO Center= 9.2D-03, 1.6D-01, 1.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.681941 1 Li s 69 -10.593012 5 Li s - 127 -10.633132 7 Li s 102 10.286155 6 Li s - 73 -10.186769 5 Li s 131 -10.088424 7 Li s - 33 6.358238 2 H s 53 6.330986 4 H s - 43 5.369284 3 H s 150 5.162290 8 H s + 14 10.759226 1 Li s 69 -10.549075 5 Li s + 127 -10.589270 7 Li s 102 10.358421 6 Li s + 73 -10.264199 5 Li s 131 -10.161060 7 Li s + 33 6.360309 2 H s 53 6.332278 4 H s + 43 5.341267 3 H s 150 5.136204 8 H s - Vector 59 Occ=0.000000D+00 E= 9.625779D-02 - MO Center= -8.5D-03, 2.8D-02, -5.2D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 9.638830D-02 + MO Center= -8.5D-03, 3.0D-02, -5.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.429648 1 Li s 102 -52.642525 6 Li s - 10 16.198862 1 Li s 98 -16.223306 6 Li s - 15 6.120489 1 Li px 17 6.044881 1 Li pz - 103 6.024911 6 Li px 105 5.922828 6 Li pz - 11 4.518473 1 Li px 13 4.463477 1 Li pz + 14 52.444498 1 Li s 102 -52.658656 6 Li s + 10 16.232684 1 Li s 98 -16.256133 6 Li s + 15 6.119076 1 Li px 17 6.043489 1 Li pz + 103 6.023168 6 Li px 105 5.921111 6 Li pz + 11 4.527119 1 Li px 13 4.472019 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.179098D-01 - MO Center= -6.7D-03, -9.4D-02, -2.3D-03, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 1.180334D-01 + MO Center= -6.8D-03, -9.5D-02, -2.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.526653 6 Li s 131 -8.006426 7 Li s - 73 -7.919712 5 Li s 14 7.804504 1 Li s - 127 -7.732899 7 Li s 69 -7.694026 5 Li s - 98 4.197574 6 Li s 10 3.935187 1 Li s - 123 3.413094 7 Li s 65 3.385830 5 Li s + 102 8.531740 6 Li s 131 -8.009874 7 Li s + 73 -7.923037 5 Li s 14 7.807182 1 Li s + 127 -7.761326 7 Li s 69 -7.722315 5 Li s + 98 4.209517 6 Li s 10 3.946721 1 Li s + 123 3.406508 7 Li s 65 3.379281 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.462135D-01 - MO Center= -6.1D-03, -5.3D-01, -9.2D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.462570D-01 + MO Center= -6.1D-03, -5.3D-01, -9.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.652463 6 Li s 10 5.541926 1 Li s - 14 5.117343 1 Li s 102 5.127027 6 Li s - 69 -4.996076 5 Li s 127 -5.017981 7 Li s - 73 -4.957119 5 Li s 131 -4.972848 7 Li s - 100 2.489419 6 Li py 12 2.348554 1 Li py + 98 5.660143 6 Li s 10 5.549219 1 Li s + 14 5.148771 1 Li s 102 5.158019 6 Li s + 69 -5.010222 5 Li s 127 -5.032208 7 Li s + 73 -4.987504 5 Li s 131 -5.002904 7 Li s + 100 2.494764 6 Li py 12 2.353721 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.599548D-01 - MO Center= 1.1D-02, 5.3D-01, 4.7D-03, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.599562D-01 + MO Center= 1.1D-02, 5.3D-01, 4.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.936358 5 Li dxy 145 -0.919769 7 Li dyz - 142 -0.914690 7 Li dxy 87 0.899631 5 Li dyz - 97 -0.478158 6 Li pz 7 -0.462786 1 Li px - 9 0.456407 1 Li pz 95 0.453930 6 Li px - 88 0.375662 5 Li dzz 141 -0.370845 7 Li dxx + 84 0.936308 5 Li dxy 145 -0.919729 7 Li dyz + 142 -0.914641 7 Li dxy 87 0.899577 5 Li dyz + 97 -0.478082 6 Li pz 7 -0.462717 1 Li px + 9 0.456375 1 Li pz 95 0.453887 6 Li px + 88 0.375732 5 Li dzz 141 -0.370913 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.744431D-01 + Vector 63 Occ=0.000000D+00 E= 1.744462D-01 MO Center= 1.0D-02, 4.6D-01, 4.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.065147 5 Li s 131 -3.057931 7 Li s - 33 -2.518424 2 H s 53 2.529367 4 H s - 86 -0.777206 5 Li dyy 144 0.776850 7 Li dyy - 65 -0.620676 5 Li s 85 0.608135 5 Li dxz - 123 0.603089 7 Li s 143 -0.600244 7 Li dxz + 73 3.068521 5 Li s 131 -3.061219 7 Li s + 33 -2.517846 2 H s 53 2.528774 4 H s + 86 -0.777083 5 Li dyy 144 0.776733 7 Li dyy + 65 -0.620052 5 Li s 85 0.608147 5 Li dxz + 123 0.602493 7 Li s 143 -0.600263 7 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.859046D-01 + Vector 64 Occ=0.000000D+00 E= 1.859125D-01 MO Center= -1.9D-02, -3.4D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.042670 1 Li px 97 1.033501 6 Li pz - 9 -0.911739 1 Li pz 95 -0.891406 6 Li px - 117 -0.560262 6 Li dzz 24 0.555721 1 Li dxx - 83 -0.544277 5 Li dxx 101 -0.542907 6 Li pz - 141 -0.538542 7 Li dxx 88 0.535333 5 Li dzz + 7 1.041941 1 Li px 97 1.032796 6 Li pz + 9 -0.912856 1 Li pz 95 -0.892493 6 Li px + 117 -0.560290 6 Li dzz 24 0.555746 1 Li dxx + 83 -0.544171 5 Li dxx 101 -0.542940 6 Li pz + 141 -0.538455 7 Li dxx 88 0.535230 5 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.878815D-01 + Vector 65 Occ=0.000000D+00 E= 1.879120D-01 MO Center= -6.4D-02, -5.4D-01, -6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.294143 1 Li s 102 -28.242403 6 Li s - 6 -5.333666 1 Li s 94 5.356334 6 Li s - 95 -4.178891 6 Li px 7 -4.122175 1 Li px - 9 -4.089179 1 Li pz 97 -4.068727 6 Li pz - 15 3.045231 1 Li px 17 3.003886 1 Li pz + 14 28.302057 1 Li s 102 -28.249783 6 Li s + 6 -5.322978 1 Li s 94 5.345871 6 Li s + 95 -4.170906 6 Li px 7 -4.114253 1 Li px + 9 -4.080990 1 Li pz 97 -4.061265 6 Li pz + 15 3.044362 1 Li px 17 3.003146 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.985421D-01 - MO Center= 5.0D-02, 1.9D-03, 5.1D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.985884D-01 + MO Center= 5.0D-02, 2.9D-03, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.482823 6 Li s 73 -5.607383 5 Li s - 131 -5.611087 7 Li s 65 3.796605 5 Li s - 123 3.811488 7 Li s 14 3.416458 1 Li s - 43 -2.952373 3 H s 32 -2.904016 2 H s - 52 -2.899229 4 H s 67 -2.752392 5 Li py + 102 7.495652 6 Li s 73 -5.614944 5 Li s + 131 -5.617775 7 Li s 65 3.786724 5 Li s + 123 3.801439 7 Li s 14 3.418258 1 Li s + 43 -2.948560 3 H s 32 -2.911691 2 H s + 52 -2.906903 4 H s 67 -2.749721 5 Li py - Vector 67 Occ=0.000000D+00 E= 2.033569D-01 - MO Center= 1.1D-02, -9.6D-02, 1.2D-02, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 2.033682D-01 + MO Center= 1.1D-02, -9.5D-02, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.905600 7 Li s 73 3.760075 5 Li s - 33 -3.054422 2 H s 53 3.035348 4 H s - 69 1.261143 5 Li s 127 -1.209970 7 Li s - 145 -0.834160 7 Li dyz 84 0.826924 5 Li dxy - 87 -0.797157 5 Li dyz 142 0.779204 7 Li dxy + 131 -3.907225 7 Li s 73 3.760927 5 Li s + 33 -3.054545 2 H s 53 3.035449 4 H s + 69 1.261782 5 Li s 127 -1.210918 7 Li s + 145 -0.834992 7 Li dyz 84 0.827736 5 Li dxy + 87 -0.797975 5 Li dyz 142 0.780027 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.139217D-01 + Vector 68 Occ=0.000000D+00 E= 2.139656D-01 MO Center= -3.3D-01, -4.0D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.862622 1 Li s 131 -8.401807 7 Li s - 73 -8.268782 5 Li s 69 7.539864 5 Li s - 127 7.534372 7 Li s 10 -6.669442 1 Li s - 6 -6.550617 1 Li s 102 -6.492431 6 Li s - 98 -5.093326 6 Li s 7 -4.697722 1 Li px + 14 22.880308 1 Li s 131 -8.449348 7 Li s + 73 -8.315924 5 Li s 69 7.546021 5 Li s + 127 7.540496 7 Li s 10 -6.661812 1 Li s + 6 -6.540668 1 Li s 102 -6.416200 6 Li s + 98 -5.105224 6 Li s 7 -4.689974 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.149573D-01 + Vector 69 Occ=0.000000D+00 E= 2.150027D-01 MO Center= 3.1D-01, -8.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.166360 6 Li s 14 -29.463643 1 Li s - 94 -9.165055 6 Li s 6 6.621975 1 Li s - 95 6.510075 6 Li px 97 6.368469 6 Li pz - 7 4.772467 1 Li px 9 4.691708 1 Li pz - 98 -4.332531 6 Li s 103 -3.667258 6 Li px + 102 36.287047 6 Li s 14 -29.584047 1 Li s + 94 -9.173656 6 Li s 6 6.641748 1 Li s + 95 6.516083 6 Li px 97 6.374436 6 Li pz + 7 4.786927 1 Li px 9 4.706052 1 Li pz + 98 -4.307403 6 Li s 103 -3.678696 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.257462D-01 + Vector 70 Occ=0.000000D+00 E= 2.257843D-01 MO Center= 1.9D-02, 6.5D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.832145 5 Li s 131 -6.843406 7 Li s - 69 5.591343 5 Li s 127 -5.618719 7 Li s - 52 -2.036913 4 H s 32 2.012351 2 H s - 130 1.974207 7 Li pz 72 1.960659 5 Li pz - 70 -1.935019 5 Li px 128 -1.933914 7 Li px + 73 6.819832 5 Li s 131 -6.831342 7 Li s + 69 5.596302 5 Li s 127 -5.623457 7 Li s + 52 -2.036315 4 H s 32 2.011851 2 H s + 130 1.975777 7 Li pz 72 1.962273 5 Li pz + 70 -1.936576 5 Li px 128 -1.935486 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.396624D-01 + Vector 71 Occ=0.000000D+00 E= 2.396814D-01 MO Center= -6.7D-03, 2.4D-01, -1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.797358 5 Li s 127 4.790279 7 Li s - 14 -3.491332 1 Li s 102 -3.496991 6 Li s - 131 3.367838 7 Li s 73 3.294985 5 Li s - 10 -2.123416 1 Li s 43 -2.088958 3 H s - 98 -1.957202 6 Li s 150 -1.963369 8 H s + 69 4.797253 5 Li s 127 4.790178 7 Li s + 14 -3.507328 1 Li s 102 -3.511973 6 Li s + 131 3.383286 7 Li s 73 3.310201 5 Li s + 10 -2.122686 1 Li s 43 -2.086417 3 H s + 98 -1.956331 6 Li s 150 -1.961001 8 H s - Vector 72 Occ=0.000000D+00 E= 2.415607D-01 + Vector 72 Occ=0.000000D+00 E= 2.415762D-01 MO Center= -1.5D-02, -5.6D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.103393 1 Li dxx 29 -1.108842 1 Li dzz - 117 -1.091851 6 Li dzz 112 1.082796 6 Li dxx - 141 0.508209 7 Li dxx 83 0.502517 5 Li dxx - 88 -0.461961 5 Li dzz 146 -0.448512 7 Li dzz - 9 -0.369050 1 Li pz 25 -0.356531 1 Li dxy + 29 -1.108762 1 Li dzz 24 1.103243 1 Li dxx + 117 -1.091759 6 Li dzz 112 1.082639 6 Li dxx + 141 0.508462 7 Li dxx 83 0.502783 5 Li dxx + 88 -0.462047 5 Li dzz 146 -0.448606 7 Li dzz + 9 -0.368780 1 Li pz 25 -0.356577 1 Li dxy - Vector 73 Occ=0.000000D+00 E= 2.497521D-01 - MO Center= -8.9D-03, 7.0D-02, 7.2D-04, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.497832D-01 + MO Center= -8.9D-03, 7.1D-02, 7.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.700452 1 Li s 131 -6.593644 7 Li s - 73 -6.481682 5 Li s 102 5.878720 6 Li s - 127 4.912400 7 Li s 69 4.853818 5 Li s - 123 4.302023 7 Li s 65 4.260480 5 Li s - 96 -3.133515 6 Li py 8 -3.101425 1 Li py + 14 6.738163 1 Li s 131 -6.631390 7 Li s + 73 -6.518889 5 Li s 102 5.915430 6 Li s + 127 4.913609 7 Li s 69 4.855036 5 Li s + 123 4.308349 7 Li s 65 4.266713 5 Li s + 96 -3.138451 6 Li py 8 -3.106205 1 Li py - Vector 74 Occ=0.000000D+00 E= 2.601205D-01 + Vector 74 Occ=0.000000D+00 E= 2.601299D-01 MO Center= 5.5D-03, 1.9D-01, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.842090 6 Li s 14 15.480161 1 Li s - 94 3.169019 6 Li s 6 -3.020765 1 Li s - 95 -2.725194 6 Li px 97 -2.694593 6 Li pz - 7 -2.654572 1 Li px 9 -2.627160 1 Li pz - 43 -2.495420 3 H s 150 2.432638 8 H s + 102 -15.878525 6 Li s 14 15.514438 1 Li s + 94 3.173745 6 Li s 6 -3.025083 1 Li s + 95 -2.728291 6 Li px 97 -2.697497 6 Li pz + 7 -2.657454 1 Li px 9 -2.629871 1 Li pz + 43 -2.495222 3 H s 150 2.432329 8 H s - Vector 75 Occ=0.000000D+00 E= 2.707538D-01 + Vector 75 Occ=0.000000D+00 E= 2.708363D-01 MO Center= 1.2D-02, 4.7D-01, -1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.590196 5 Li s 131 -19.627060 7 Li s - 65 -4.746035 5 Li s 67 4.713240 5 Li py - 123 4.710418 7 Li s 125 -4.685202 7 Li py - 126 -3.539687 7 Li pz 66 3.515374 5 Li px - 68 -3.432272 5 Li pz 124 3.368396 7 Li px + 73 19.641352 5 Li s 131 -19.678129 7 Li s + 65 -4.747001 5 Li s 67 4.714094 5 Li py + 123 4.711374 7 Li s 125 -4.686055 7 Li py + 126 -3.539962 7 Li pz 66 3.515633 5 Li px + 68 -3.432549 5 Li pz 124 3.368658 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.903339D-01 + Vector 76 Occ=0.000000D+00 E= 2.903368D-01 MO Center= -8.2D-03, -2.2D-01, -6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.191208 6 Li s 14 11.928013 1 Li s - 98 9.285873 6 Li s 10 -9.140884 1 Li s - 149 -3.491379 8 H s 42 3.207278 3 H s - 6 -2.468544 1 Li s 94 2.392942 6 Li s - 7 -1.961276 1 Li px 9 -1.946516 1 Li pz + 102 -12.204449 6 Li s 14 11.941178 1 Li s + 98 9.284709 6 Li s 10 -9.139635 1 Li s + 149 -3.490985 8 H s 42 3.207328 3 H s + 6 -2.469893 1 Li s 94 2.394446 6 Li s + 7 -1.962228 1 Li px 9 -1.947478 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.161734D-01 + Vector 77 Occ=0.000000D+00 E= 3.161886D-01 MO Center= -1.1D-02, -5.8D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.771320 2 H s 52 -7.780646 4 H s - 67 -2.313802 5 Li py 125 2.319716 7 Li py - 73 2.197668 5 Li s 97 -2.168477 6 Li pz - 131 -2.165160 7 Li s 9 -2.135786 1 Li pz - 95 2.123978 6 Li px 7 2.102789 1 Li px + 32 7.771693 2 H s 52 -7.780997 4 H s + 67 -2.313141 5 Li py 125 2.318994 7 Li py + 73 2.205482 5 Li s 97 -2.169120 6 Li pz + 131 -2.173032 7 Li s 9 -2.136452 1 Li pz + 95 2.124606 6 Li px 7 2.103399 1 Li px - Vector 78 Occ=0.000000D+00 E= 3.280521D-01 + Vector 78 Occ=0.000000D+00 E= 3.280970D-01 MO Center= 1.3D-02, 7.0D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.284129 1 Li s 73 -6.799069 5 Li s - 131 -6.763343 7 Li s 102 6.577311 6 Li s - 42 4.745864 3 H s 149 4.414169 8 H s - 69 3.513002 5 Li s 127 3.507952 7 Li s - 43 -2.757829 3 H s 150 -2.700710 8 H s + 14 7.292147 1 Li s 73 -6.807420 5 Li s + 131 -6.771648 7 Li s 102 6.585757 6 Li s + 42 4.742225 3 H s 149 4.411044 8 H s + 69 3.520407 5 Li s 127 3.515476 7 Li s + 43 -2.763955 3 H s 150 -2.706266 8 H s - Vector 79 Occ=0.000000D+00 E= 3.424787D-01 - MO Center= -9.6D-03, 5.5D-01, 4.8D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.424860D-01 + MO Center= -9.5D-03, 5.5D-01, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.312058 7 Li s 69 9.206679 5 Li s - 43 -6.745826 3 H s 150 -5.983312 8 H s - 102 -4.568765 6 Li s 42 -4.195381 3 H s - 149 -3.860003 8 H s 73 3.585981 5 Li s - 10 -3.524692 1 Li s 125 3.431286 7 Li py + 127 9.312100 7 Li s 69 9.206755 5 Li s + 43 -6.744188 3 H s 150 -5.982539 8 H s + 102 -4.571484 6 Li s 42 -4.198133 3 H s + 149 -3.863237 8 H s 73 3.591972 5 Li s + 10 -3.524568 1 Li s 125 3.432603 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.436046D-01 + Vector 80 Occ=0.000000D+00 E= 3.436168D-01 MO Center= 9.6D-02, 8.4D-01, 8.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.682348 7 Li s 124 -1.574332 7 Li px - 73 -1.552048 5 Li s 68 1.498290 5 Li pz - 32 1.136834 2 H s 52 -1.064743 4 H s - 85 -1.047792 5 Li dxz 33 -1.027554 2 H s - 143 1.008324 7 Li dxz 53 0.954390 4 H s + 131 1.674884 7 Li s 124 -1.572192 7 Li px + 73 -1.544684 5 Li s 68 1.496524 5 Li pz + 32 1.135825 2 H s 52 -1.064013 4 H s + 85 -1.047547 5 Li dxz 33 -1.027497 2 H s + 143 1.008234 7 Li dxz 53 0.954558 4 H s - Vector 81 Occ=0.000000D+00 E= 3.460608D-01 + Vector 81 Occ=0.000000D+00 E= 3.460845D-01 MO Center= -5.3D-01, 2.2D-01, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.919611 1 Li s 102 -4.696265 6 Li s - 124 -3.623843 7 Li px 126 -3.567498 7 Li pz - 97 3.543277 6 Li pz 7 3.478611 1 Li px - 9 -2.462592 1 Li pz 28 -2.426684 1 Li dyz - 95 -2.380934 6 Li px 113 -2.353011 6 Li dxy + 14 4.964486 1 Li s 102 -4.742322 6 Li s + 124 -3.632131 7 Li px 126 -3.572685 7 Li pz + 97 3.540114 6 Li pz 7 3.475546 1 Li px + 9 -2.448554 1 Li pz 28 -2.428987 1 Li dyz + 8 -2.356051 1 Li py 95 -2.366137 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.464841D-01 - MO Center= 4.6D-01, 6.2D-02, -4.8D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.465050D-01 + MO Center= 4.6D-01, 6.3D-02, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.618603 1 Li s 102 -8.589636 6 Li s - 8 -4.175625 1 Li py 96 4.173602 6 Li py - 68 -3.769532 5 Li pz 66 -3.560887 5 Li px - 98 3.119273 6 Li s 95 2.651987 6 Li px - 9 2.596648 1 Li pz 10 -2.576600 1 Li s + 14 8.585758 1 Li s 102 -8.560054 6 Li s + 8 -4.162740 1 Li py 96 4.160882 6 Li py + 68 -3.772758 5 Li pz 66 -3.568058 5 Li px + 98 3.109292 6 Li s 95 2.665858 6 Li px + 9 2.611004 1 Li pz 10 -2.569520 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.581791D-01 - MO Center= -7.2D-03, -5.7D-01, -9.6D-03, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.582048D-01 + MO Center= -7.2D-03, -5.6D-01, -9.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.929653 6 Li s 14 6.530145 1 Li s - 131 -6.316314 7 Li s 73 -6.262751 5 Li s - 94 -3.849245 6 Li s 6 -3.814115 1 Li s - 98 -2.834111 6 Li s 10 -2.804054 1 Li s - 127 2.004520 7 Li s 69 1.940308 5 Li s + 102 6.940222 6 Li s 14 6.542580 1 Li s + 131 -6.327106 7 Li s 73 -6.273866 5 Li s + 94 -3.850924 6 Li s 6 -3.815884 1 Li s + 98 -2.834558 6 Li s 10 -2.804683 1 Li s + 127 1.999040 7 Li s 69 1.935028 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.641992D-01 + Vector 84 Occ=0.000000D+00 E= 3.642121D-01 MO Center= 6.8D-02, -4.9D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.943071 5 Li s 131 -6.757782 7 Li s - 69 -4.635426 5 Li s 127 3.935222 7 Li s - 65 -2.618089 5 Li s 32 2.570557 2 H s - 123 2.505766 7 Li s 52 -2.276035 4 H s - 144 -1.709664 7 Li dyy 86 1.653172 5 Li dyy + 73 7.953144 5 Li s 131 -6.769950 7 Li s + 69 -4.634397 5 Li s 127 3.935924 7 Li s + 65 -2.618158 5 Li s 32 2.569817 2 H s + 123 2.505943 7 Li s 52 -2.276274 4 H s + 144 -1.709209 7 Li dyy 86 1.653060 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.655936D-01 - MO Center= -8.7D-02, -2.7D-03, 6.1D-02, r^2= 9.7D+00 + Vector 85 Occ=0.000000D+00 E= 3.656111D-01 + MO Center= -8.7D-02, -3.0D-03, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.390130 7 Li s 14 7.042661 1 Li s - 102 6.601957 6 Li s 73 -6.107934 5 Li s - 10 -3.980560 1 Li s 98 -3.925529 6 Li s - 53 3.497180 4 H s 33 3.407737 2 H s - 127 3.272042 7 Li s 69 2.494805 5 Li s + 131 -7.398559 7 Li s 14 7.051723 1 Li s + 102 6.611129 6 Li s 73 -6.118420 5 Li s + 10 -3.979009 1 Li s 98 -3.923942 6 Li s + 53 3.498708 4 H s 33 3.409547 2 H s + 127 3.270889 7 Li s 69 2.496012 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.827747D-01 + Vector 86 Occ=0.000000D+00 E= 3.827808D-01 MO Center= 8.2D-03, -5.2D-01, -1.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.289331 1 Li dxy 28 -1.295356 1 Li dyz - 116 1.268451 6 Li dyz 113 -1.237970 6 Li dxy - 66 1.138753 5 Li px 126 -1.142308 7 Li pz - 84 -1.103140 5 Li dxy 124 -1.105553 7 Li px - 142 1.107732 7 Li dxy 68 1.094921 5 Li pz + 25 1.289324 1 Li dxy 28 -1.295354 1 Li dyz + 116 1.268572 6 Li dyz 113 -1.238104 6 Li dxy + 66 1.138677 5 Li px 126 -1.142250 7 Li pz + 84 -1.103108 5 Li dxy 124 -1.105526 7 Li px + 142 1.107800 7 Li dxy 68 1.094889 5 Li pz - Vector 87 Occ=0.000000D+00 E= 3.908169D-01 + Vector 87 Occ=0.000000D+00 E= 3.908323D-01 MO Center= -7.4D-03, -1.0D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.179614 7 Li s 53 -3.121169 4 H s - 73 -3.109064 5 Li s 33 3.083148 2 H s - 52 2.179539 4 H s 32 -2.152348 2 H s - 95 -1.839208 6 Li px 97 1.846679 6 Li pz - 7 -1.778429 1 Li px 9 1.782239 1 Li pz + 131 3.187338 7 Li s 53 -3.121970 4 H s + 73 -3.116761 5 Li s 33 3.083957 2 H s + 52 2.180967 4 H s 32 -2.153787 2 H s + 95 -1.840121 6 Li px 97 1.847655 6 Li pz + 7 -1.779386 1 Li px 9 1.783264 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.956916D-01 + Vector 88 Occ=0.000000D+00 E= 3.957189D-01 MO Center= 3.8D-02, 1.4D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.214604 1 Li s 102 -12.920969 6 Li s - 98 -5.767889 6 Li s 10 5.330983 1 Li s - 42 -1.873720 3 H s 149 1.769848 8 H s - 15 1.679873 1 Li px 17 1.659140 1 Li pz - 103 1.617581 6 Li px 105 1.600727 6 Li pz + 14 13.212654 1 Li s 102 -12.918224 6 Li s + 98 -5.772282 6 Li s 10 5.334403 1 Li s + 42 -1.874062 3 H s 149 1.769860 8 H s + 15 1.679759 1 Li px 17 1.659029 1 Li pz + 103 1.617387 6 Li px 105 1.600552 6 Li pz - Vector 89 Occ=0.000000D+00 E= 4.054992D-01 + Vector 89 Occ=0.000000D+00 E= 4.055026D-01 MO Center= -2.1D-02, -4.3D-02, -1.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.650719 7 Li s 69 4.625641 5 Li s - 10 -2.876719 1 Li s 43 -2.795562 3 H s - 150 -2.731003 8 H s 65 2.040510 5 Li s - 123 2.050050 7 Li s 42 -1.627731 3 H s - 98 -1.618237 6 Li s 6 -1.600013 1 Li s + 127 4.652154 7 Li s 69 4.627080 5 Li s + 10 -2.878810 1 Li s 43 -2.796707 3 H s + 150 -2.731662 8 H s 65 2.040541 5 Li s + 123 2.050088 7 Li s 42 -1.627011 3 H s + 98 -1.617581 6 Li s 6 -1.599575 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.115181D-01 + Vector 90 Occ=0.000000D+00 E= 4.115222D-01 MO Center= -4.3D-02, 1.9D-01, -3.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.305851 6 Li s 14 5.873578 1 Li s - 10 4.802022 1 Li s 149 -4.471530 8 H s - 98 -4.180132 6 Li s 42 3.956082 3 H s - 150 2.348758 8 H s 43 -1.968810 3 H s - 94 -1.554761 6 Li s 6 1.453743 1 Li s + 102 -6.313219 6 Li s 14 5.880092 1 Li s + 10 4.801625 1 Li s 149 -4.471668 8 H s + 98 -4.180864 6 Li s 42 3.956626 3 H s + 150 2.349174 8 H s 43 -1.969932 3 H s + 94 -1.554240 6 Li s 6 1.453214 1 Li s - Vector 91 Occ=0.000000D+00 E= 4.185033D-01 + Vector 91 Occ=0.000000D+00 E= 4.185228D-01 MO Center= 2.1D-02, 3.2D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.511326 7 Li s 69 6.463034 5 Li s - 98 -4.840128 6 Li s 10 -4.715711 1 Li s - 43 -3.071379 3 H s 150 -2.814616 8 H s - 14 2.555341 1 Li s 42 2.451753 3 H s - 131 -2.258029 7 Li s 73 -2.243476 5 Li s + 127 6.515756 7 Li s 69 6.467443 5 Li s + 98 -4.841882 6 Li s 10 -4.719810 1 Li s + 43 -3.073170 3 H s 150 -2.817068 8 H s + 14 2.563308 1 Li s 42 2.451919 3 H s + 131 -2.266536 7 Li s 73 -2.251974 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.303716D-01 + Vector 92 Occ=0.000000D+00 E= 4.303751D-01 MO Center= -1.4D-02, -3.2D-01, -2.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.158183 6 Li s 10 -4.518369 1 Li s - 43 3.448741 3 H s 150 -3.015185 8 H s - 42 -2.272016 3 H s 149 2.103128 8 H s - 14 -2.069860 1 Li s 115 -2.078443 6 Li dyy - 96 -2.064941 6 Li py 102 2.033191 6 Li s + 98 5.161179 6 Li s 10 -4.520431 1 Li s + 43 3.448531 3 H s 150 -3.014303 8 H s + 42 -2.271601 3 H s 149 2.102316 8 H s + 14 -2.074594 1 Li s 115 -2.078553 6 Li dyy + 96 -2.064611 6 Li py 102 2.037160 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.419081D-01 + Vector 93 Occ=0.000000D+00 E= 4.419166D-01 MO Center= -2.4D-02, -1.7D-01, -7.9D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.853317 1 Li pz 7 2.809628 1 Li px - 97 2.759177 6 Li pz 95 -2.692397 6 Li px - 28 -1.623581 1 Li dyz 116 1.620766 6 Li dyz - 113 -1.600594 6 Li dxy 25 1.584994 1 Li dxy - 29 -1.486757 1 Li dzz 24 1.461366 1 Li dxx + 9 -2.853161 1 Li pz 7 2.809490 1 Li px + 97 2.759011 6 Li pz 95 -2.692227 6 Li px + 28 -1.623384 1 Li dyz 116 1.620533 6 Li dyz + 113 -1.600359 6 Li dxy 25 1.584814 1 Li dxy + 29 -1.486632 1 Li dzz 24 1.461263 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.471372D-01 + Vector 94 Occ=0.000000D+00 E= 4.471433D-01 MO Center= -1.9D-02, -5.4D-01, 3.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.511978 6 Li s 33 4.475360 2 H s - 53 4.425007 4 H s 14 4.278232 1 Li s - 73 -4.278526 5 Li s 131 -4.227897 7 Li s - 42 -3.662948 3 H s 32 -3.518501 2 H s - 149 -3.528945 8 H s 52 -3.487408 4 H s + 102 4.517967 6 Li s 33 4.476148 2 H s + 53 4.425752 4 H s 14 4.284073 1 Li s + 73 -4.284475 5 Li s 131 -4.233622 7 Li s + 42 -3.662493 3 H s 32 -3.518821 2 H s + 149 -3.528427 8 H s 52 -3.487700 4 H s - Vector 95 Occ=0.000000D+00 E= 4.506805D-01 + Vector 95 Occ=0.000000D+00 E= 4.506843D-01 MO Center= 1.5D-02, -4.1D-01, -5.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.560569 7 Li s 73 3.494364 5 Li s - 67 -2.768946 5 Li py 125 2.768211 7 Li py - 53 2.525858 4 H s 33 -2.465650 2 H s - 97 2.101392 6 Li pz 95 -2.080689 6 Li px - 126 2.059894 7 Li pz 66 -2.044006 5 Li px + 131 -3.568996 7 Li s 73 3.502702 5 Li s + 67 -2.768905 5 Li py 125 2.768186 7 Li py + 53 2.526425 4 H s 33 -2.466154 2 H s + 97 2.101160 6 Li pz 95 -2.080470 6 Li px + 126 2.059702 7 Li pz 66 -2.043820 5 Li px - Vector 96 Occ=0.000000D+00 E= 4.758710D-01 + Vector 96 Occ=0.000000D+00 E= 4.758729D-01 MO Center= 5.8D-03, -7.6D-02, 6.1D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.220182 1 Li s 102 -4.212352 6 Li s - 94 -3.847781 6 Li s 6 3.806697 1 Li s - 42 -2.986820 3 H s 149 2.823878 8 H s - 114 -2.677426 6 Li dxz 26 2.615935 1 Li dxz - 95 2.466374 6 Li px 97 2.420066 6 Li pz + 14 4.221731 1 Li s 102 -4.214109 6 Li s + 94 -3.847854 6 Li s 6 3.806739 1 Li s + 42 -2.986728 3 H s 149 2.823696 8 H s + 114 -2.677574 6 Li dxz 26 2.616092 1 Li dxz + 95 2.466496 6 Li px 97 2.420185 6 Li pz - Vector 97 Occ=0.000000D+00 E= 5.385490D-01 - MO Center= 7.1D-03, 7.6D-03, 1.1D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.385788D-01 + MO Center= 7.1D-03, 8.0D-03, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.257142 6 Li s 131 -6.117643 7 Li s - 73 -6.080381 5 Li s 14 4.873823 1 Li s - 68 4.698331 5 Li pz 126 -4.717082 7 Li pz - 124 4.649577 7 Li px 66 -4.609843 5 Li px - 96 -4.361252 6 Li py 8 -3.897219 1 Li py + 102 7.270062 6 Li s 131 -6.129126 7 Li s + 73 -6.091811 5 Li s 14 4.883825 1 Li s + 68 4.699137 5 Li pz 126 -4.717859 7 Li pz + 124 4.650377 7 Li px 66 -4.610602 5 Li px + 96 -4.362304 6 Li py 8 -3.898087 1 Li py + + Vector 98 Occ=0.000000D+00 E= 5.683973D-01 + MO Center= -3.5D-02, -5.8D-01, -3.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.573444 1 Li s 102 -25.702655 6 Li s + 7 -6.767056 1 Li px 9 -6.675711 1 Li pz + 95 -6.332967 6 Li px 97 -6.217796 6 Li pz + 6 -5.941794 1 Li s 94 5.668155 6 Li s + 98 -3.994742 6 Li s 10 3.831855 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.265537D-01 + MO Center= 2.1D-02, 3.6D-01, 2.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.737886 6 Li s 131 -5.147348 7 Li s + 73 -5.077537 5 Li s 14 4.720745 1 Li s + 65 3.919155 5 Li s 123 3.934739 7 Li s + 42 -2.995959 3 H s 32 2.886093 2 H s + 52 2.890219 4 H s 149 -2.864263 8 H s + + Vector 100 Occ=0.000000D+00 E= 6.473272D-01 + MO Center= 3.6D-03, 3.0D-01, 2.2D-03, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.785568 5 Li s 131 -11.820333 7 Li s + 126 -3.610146 7 Li pz 66 3.547766 5 Li px + 68 -3.480231 5 Li pz 67 3.441591 5 Li py + 124 3.424567 7 Li px 125 -3.419612 7 Li py + 86 -2.598532 5 Li dyy 144 2.589480 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.995887D-01 + MO Center= 8.8D-02, 5.0D-01, 2.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.235715 5 Li s 131 -1.221972 7 Li s + 67 1.151253 5 Li py 125 -1.135190 7 Li py + 9 -1.087446 1 Li pz 7 1.026994 1 Li px + 52 1.011693 4 H s 32 -1.004612 2 H s + 86 -0.930326 5 Li dyy 144 0.910410 7 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.013345D-01 + MO Center= -5.9D-03, -5.3D-01, 6.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.735869 6 Li s 14 4.621402 1 Li s + 10 -2.488457 1 Li s 98 2.489436 6 Li s + 96 1.641457 6 Li py 94 -1.575450 6 Li s + 115 1.581799 6 Li dyy 8 -1.565523 1 Li py + 149 -1.545383 8 H s 27 -1.451281 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.033902D-01 + MO Center= -6.4D-03, 3.8D-01, 3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.228135 6 Li pz 73 1.212062 5 Li s + 131 -1.202802 7 Li s 95 1.180206 6 Li px + 67 1.046820 5 Li py 125 -1.041893 7 Li py + 86 -0.794430 5 Li dyy 144 0.785726 7 Li dyy + 68 -0.705538 5 Li pz 117 0.695057 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 8.150472D-01 + MO Center= 1.1D-02, -4.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.683310 2 H s 52 -4.687250 4 H s + 65 -1.888090 5 Li s 69 1.850902 5 Li s + 73 -1.666010 5 Li s 131 1.635953 7 Li s + 67 -1.545247 5 Li py 123 1.488580 7 Li s + 86 1.445724 5 Li dyy 125 1.429185 7 Li py + + Vector 105 Occ=0.000000D+00 E= 8.155814D-01 + MO Center= -4.3D-02, 8.7D-01, 9.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 3.319057 7 Li s 69 2.846072 5 Li s + 98 -2.095578 6 Li s 10 -1.989067 1 Li s + 43 -1.957928 3 H s 150 -1.794934 8 H s + 6 -1.663304 1 Li s 94 -1.637345 6 Li s + 123 -1.410924 7 Li s 126 -1.301858 7 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.530233D-01 + MO Center= -7.4D-04, -1.9D-01, 1.4D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.999004 1 Li px 9 -1.002335 1 Li pz + 97 0.986008 6 Li pz 95 -0.959929 6 Li px + 117 -0.939996 6 Li dzz 24 0.931985 1 Li dxx + 29 -0.927737 1 Li dzz 112 0.930258 6 Li dxx + 37 -0.511971 2 H px 57 0.502833 4 H px + + Vector 107 Occ=0.000000D+00 E= 8.673214D-01 + MO Center= -6.7D-03, 1.1D-02, 4.7D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.176845 3 H s 149 3.171972 8 H s + 102 2.844609 6 Li s 6 2.808637 1 Li s + 94 2.581575 6 Li s 73 -2.334299 5 Li s + 131 -2.336646 7 Li s 14 2.122535 1 Li s + 69 -1.546229 5 Li s 127 -1.547593 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.331641D-01 + MO Center= 2.6D-02, 6.6D-01, 3.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.600745 6 Li s 14 15.300740 1 Li s + 6 -2.662746 1 Li s 149 -2.562366 8 H s + 42 2.472610 3 H s 7 -2.232557 1 Li px + 9 -2.207966 1 Li pz 95 -2.170897 6 Li px + 96 2.181416 6 Li py 97 -2.130602 6 Li pz + + Vector 109 Occ=0.000000D+00 E= 9.505948D-01 + MO Center= -2.7D-02, -5.1D-01, -1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.071744 6 Li s 6 3.592395 1 Li s + 14 3.232078 1 Li s 27 -1.722700 1 Li dyy + 127 -1.601293 7 Li s 69 -1.579430 5 Li s + 115 -1.482248 6 Li dyy 42 1.375738 3 H s + 53 1.364676 4 H s 33 1.337949 2 H s + + Vector 110 Occ=0.000000D+00 E= 9.525759D-01 + MO Center= 7.1D-03, -1.7D-03, -9.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.021873 2 H s 52 -3.028059 4 H s + 65 2.548843 5 Li s 123 -2.539089 7 Li s + 33 -0.987889 2 H s 53 0.953898 4 H s + 85 -0.876638 5 Li dxz 143 0.862868 7 Li dxz + 69 0.838004 5 Li s 127 -0.790650 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.031857D+00 + MO Center= -1.5D-02, -5.8D-01, -1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.805762 2 H s 52 1.791455 4 H s + 123 -1.775337 7 Li s 65 -1.761189 5 Li s + 6 1.506166 1 Li s 94 1.468901 6 Li s + 42 1.303715 3 H s 149 1.244327 8 H s + 131 1.190948 7 Li s 73 1.179046 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.041826D+00 + MO Center= -8.1D-03, -9.9D-02, -8.0D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.554647 5 Li s 123 4.561942 7 Li s + 32 -1.957646 2 H s 52 -1.960894 4 H s + 127 -1.963991 7 Li s 69 -1.951906 5 Li s + 42 -1.882635 3 H s 149 -1.887258 8 H s + 10 1.439175 1 Li s 98 1.376231 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.109969D+00 + MO Center= -1.5D-02, 1.5D-01, 1.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.763752 7 Li dxy 81 0.739126 5 Li dyz + 78 0.726681 5 Li dxy 139 -0.722926 7 Li dyz + 22 -0.616153 1 Li dyz 107 -0.607695 6 Li dxy + 110 0.604867 6 Li dyz 19 0.595237 1 Li dxy + 113 0.441047 6 Li dxy 116 -0.438556 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.124772D+00 + MO Center= 3.5D-02, 5.8D-01, -5.3D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.180182 6 Li s 14 3.036137 1 Li s + 6 2.896593 1 Li s 94 -2.688580 6 Li s + 10 1.247403 1 Li s 98 -1.061541 6 Li s + 41 1.017533 3 H s 149 -1.017303 8 H s + 148 -1.002811 8 H s 24 -0.934562 1 Li dxx + + Vector 115 Occ=0.000000D+00 E= 1.160928D+00 + MO Center= 2.2D-01, 4.5D-01, 2.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.034181 1 Li s 98 -3.240028 6 Li s + 94 -2.544366 6 Li s 149 1.722897 8 H s + 73 -1.489683 5 Li s 131 -1.435693 7 Li s + 6 -1.312597 1 Li s 65 1.155904 5 Li s + 69 1.154518 5 Li s 115 1.128672 6 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.163251D+00 + MO Center= -2.1D-01, 4.1D-02, -2.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.119867 6 Li s 6 3.798627 1 Li s + 10 3.418778 1 Li s 94 3.247707 6 Li s + 73 2.816326 5 Li s 131 2.735988 7 Li s + 69 -2.049902 5 Li s 42 -2.032818 3 H s + 65 -1.998011 5 Li s 127 -1.974394 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.175013D+00 + MO Center= -1.2D-02, 4.4D-01, 1.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.476567 7 Li s 65 5.397854 5 Li s + 131 2.991444 7 Li s 73 -2.873033 5 Li s + 127 -2.717005 7 Li s 69 2.646914 5 Li s + 141 1.411589 7 Li dxx 83 -1.364707 5 Li dxx + 88 -1.370424 5 Li dzz 146 1.367397 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.207955D+00 + MO Center= -9.4D-03, 2.0D-01, -9.9D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.291121 5 Li s 131 -3.302879 7 Li s + 126 -1.765382 7 Li pz 65 1.716410 5 Li s + 66 1.721748 5 Li px 68 -1.721134 5 Li pz + 123 -1.689470 7 Li s 124 1.695079 7 Li px + 146 1.513043 7 Li dzz 143 -1.505278 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.214868D+00 + MO Center= -3.6D-03, -7.6D-01, -8.7D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.875599 6 Li s 6 4.643408 1 Li s + 10 3.515496 1 Li s 98 -3.299888 6 Li s + 14 -2.622527 1 Li s 102 2.585726 6 Li s + 96 -1.445362 6 Li py 8 1.391812 1 Li py + 25 1.198854 1 Li dxy 113 1.179869 6 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.221610D+00 + MO Center= 2.1D-02, 7.7D-01, 2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.486751 5 Li s 127 5.511964 7 Li s + 43 -3.439412 3 H s 123 3.385649 7 Li s + 150 -3.351039 8 H s 65 3.323357 5 Li s + 98 -2.823733 6 Li s 10 -2.409962 1 Li s + 73 -1.875053 5 Li s 131 -1.866323 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.249815D+00 + MO Center= 1.5D-02, -3.9D-01, -2.5D-05, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.312701 6 Li pz 9 -1.282138 1 Li pz + 95 -1.280606 6 Li px 7 1.270726 1 Li px + 116 1.196782 6 Li dyz 113 -1.173184 6 Li dxy + 28 -1.126430 1 Li dyz 25 1.115859 1 Li dxy + 68 0.850965 5 Li pz 124 -0.854299 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.267772D+00 + MO Center= 4.7D-03, -8.0D-01, -3.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.665870 6 Li dxx 23 -0.657308 1 Li dzz + 111 -0.656223 6 Li dzz 18 0.649826 1 Li dxx + 57 0.399351 4 H px 7 0.388844 1 Li px + 59 0.386066 4 H pz 37 -0.373242 2 H px + 39 -0.363079 2 H pz 9 -0.349949 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.270333D+00 + MO Center= -4.4D-02, -4.0D-01, 1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.580860 1 Li s 94 -3.459138 6 Li s + 10 1.685671 1 Li s 98 -1.553202 6 Li s + 21 -0.874133 1 Li dyy 109 0.867155 6 Li dyy + 24 -0.757469 1 Li dxx 117 0.753400 6 Li dzz + 29 -0.748399 1 Li dzz 148 0.747009 8 H s + + Vector 124 Occ=0.000000D+00 E= 1.290855D+00 + MO Center= 2.2D-02, 5.6D-02, -3.2D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.162289 5 Li s 123 3.094312 7 Li s + 6 -2.389358 1 Li s 94 -2.343601 6 Li s + 14 1.286329 1 Li s 73 -1.157633 5 Li s + 131 -1.146541 7 Li s 102 1.038158 6 Li s + 86 -0.811150 5 Li dyy 144 -0.802580 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.306360D+00 + MO Center= -1.9D-02, -2.5D-02, 1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.467617 7 Li s 65 3.395025 5 Li s + 131 1.185784 7 Li s 73 -1.155063 5 Li s + 95 -0.798064 6 Li px 97 0.794188 6 Li pz + 9 0.788628 1 Li pz 7 -0.770804 1 Li px + 125 0.719395 7 Li py 67 -0.701721 5 Li py + + Vector 126 Occ=0.000000D+00 E= 1.333158D+00 + MO Center= -1.1D-02, -7.5D-01, -1.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.451220 1 Li s 94 -6.429290 6 Li s + 115 2.266535 6 Li dyy 27 -2.253385 1 Li dyy + 98 -1.995258 6 Li s 10 1.930329 1 Li s + 114 -1.619437 6 Li dxz 26 1.583727 1 Li dxz + 29 -1.472526 1 Li dzz 24 -1.446096 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.360550D+00 + MO Center= -1.3D-02, -3.1D-01, -1.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.308334 2 H s 53 2.308834 4 H s + 102 2.168733 6 Li s 131 -2.151991 7 Li s + 73 -2.101398 5 Li s 14 2.067563 1 Li s + 32 -1.713084 2 H s 52 -1.708533 4 H s + 94 0.743818 6 Li s 10 -0.692979 1 Li s + + Vector 128 Occ=0.000000D+00 E= 1.364870D+00 + MO Center= 1.4D-02, 8.1D-01, 2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.642062 7 Li dxx 82 -0.627216 5 Li dzz + 77 0.581330 5 Li dxx 140 -0.571538 7 Li dzz + 156 -0.516491 8 H pz 47 -0.503512 3 H px + 154 0.496090 8 H px 49 0.492702 3 H pz + 78 -0.356785 5 Li dxy 139 0.343559 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.406930D+00 + MO Center= -7.8D-03, -4.7D-01, -1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.904875 5 Li s 131 -2.890104 7 Li s + 65 2.546564 5 Li s 123 -2.539176 7 Li s + 33 -1.213937 2 H s 53 1.208263 4 H s + 86 -1.115457 5 Li dyy 144 1.108170 7 Li dyy + 83 -1.009916 5 Li dxx 146 1.011858 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.408256D+00 + MO Center= 2.9D-02, 8.6D-01, 3.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.132566 1 Li s 102 -7.063785 6 Li s + 43 2.590980 3 H s 150 -2.567692 8 H s + 42 -2.360385 3 H s 149 2.363659 8 H s + 94 -1.653570 6 Li s 6 1.613929 1 Li s + 154 -1.580236 8 H px 47 -1.555180 3 H px + + Vector 131 Occ=0.000000D+00 E= 1.468823D+00 + MO Center= -2.2D-03, -2.2D-01, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.482882 1 Li s 94 5.499350 6 Li s + 123 4.662106 7 Li s 65 4.601080 5 Li s + 102 -3.027993 6 Li s 131 2.892740 7 Li s + 14 -2.859881 1 Li s 73 2.804714 5 Li s + 127 -2.293561 7 Li s 69 -2.274778 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.482068D+00 + MO Center= -6.8D-03, 5.0D-01, 1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.825814 5 Li s 131 -4.772060 7 Li s + 65 4.057537 5 Li s 123 -3.985540 7 Li s + 86 -2.048004 5 Li dyy 144 2.012948 7 Li dyy + 83 -1.858809 5 Li dxx 88 -1.849114 5 Li dzz + 146 1.840084 7 Li dzz 141 1.807306 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.549748D+00 + MO Center= -7.7D-03, -9.9D-02, -1.4D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.424756 1 Li s 94 13.267501 6 Li s + 65 10.833420 5 Li s 123 10.777728 7 Li s + 24 -4.587965 1 Li dxx 29 -4.581322 1 Li dzz + 112 -4.519257 6 Li dxx 117 -4.504534 6 Li dzz + 115 -4.087862 6 Li dyy 27 -4.067257 1 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.595452D+00 + MO Center= 1.3D-02, 6.1D-01, 3.7D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.785502 5 Li s 123 -15.720395 7 Li s + 86 -6.169660 5 Li dyy 144 6.134820 7 Li dyy + 83 -5.960038 5 Li dxx 88 -5.942617 5 Li dzz + 146 5.942563 7 Li dzz 141 5.904439 7 Li dxx + 61 -2.951000 5 Li s 119 2.936012 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.658656D+00 + MO Center= -4.6D-03, -8.2D-02, 1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 11.808417 6 Li s 6 11.636788 1 Li s + 123 -9.780367 7 Li s 65 -9.641363 5 Li s + 115 -5.231944 6 Li dyy 27 -5.114471 1 Li dyy + 112 -4.937496 6 Li dxx 117 -4.932993 6 Li dzz + 24 -4.886696 1 Li dxx 29 -4.895246 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.683450D+00 + MO Center= -2.2D-02, -1.0D+00, -2.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.990772 1 Li s 102 -15.928454 6 Li s + 6 13.020602 1 Li s 94 -13.020691 6 Li s + 24 -6.423462 1 Li dxx 29 -6.402142 1 Li dzz + 112 6.384168 6 Li dxx 117 6.357760 6 Li dzz + 27 -5.729480 1 Li dyy 115 5.735146 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.436123D+00 + MO Center= -4.6D-03, -8.7D-01, -3.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.079015 4 H s 32 -2.048566 2 H s + 102 2.012247 6 Li s 14 2.000277 1 Li s + 131 -2.005686 7 Li s 73 -1.956158 5 Li s + 51 1.945438 4 H s 31 1.920527 2 H s + 53 1.746746 4 H s 33 1.727187 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.505812D+00 + MO Center= -2.9D-02, -8.9D-01, -9.1D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.247391 5 Li s 131 -2.249135 7 Li s + 32 2.203362 2 H s 52 -2.180390 4 H s + 31 -1.968821 2 H s 51 1.944805 4 H s + 33 -1.428785 2 H s 53 1.407803 4 H s + 30 1.171669 2 H s 50 -1.157375 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.508363D+00 + MO Center= 5.2D-02, 1.4D+00, 6.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.199182 8 H s 41 3.109765 3 H s + 6 -2.120670 1 Li s 94 2.115600 6 Li s + 149 2.029066 8 H s 42 -1.970521 3 H s + 150 -1.230808 8 H s 147 1.207239 8 H s + 40 -1.148493 3 H s 43 1.086477 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.672197D+00 + MO Center= 1.9D-02, 1.4D+00, 2.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.483908 5 Li s 127 2.494873 7 Li s + 42 2.132631 3 H s 41 -2.043986 3 H s + 43 -2.024857 3 H s 149 2.000495 8 H s + 150 -1.909969 8 H s 148 -1.880928 8 H s + 40 1.251104 3 H s 147 1.193815 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.237303D+00 + MO Center= 3.7D-02, 1.5D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.919888 1 Li s 131 -0.852630 7 Li s + 73 -0.842314 5 Li s 102 0.798548 6 Li s + 98 -0.646628 6 Li s 44 -0.631836 3 H px + 46 -0.622053 3 H pz 151 0.624773 8 H px + 10 -0.612836 1 Li s 153 0.614540 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.774940D+00 + MO Center= 3.4D-02, 1.3D+00, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.740055 6 Li s 14 3.703162 1 Li s + 94 1.164915 6 Li s 42 1.035269 3 H s + 6 -1.020639 1 Li s 149 -1.014733 8 H s + 45 0.886500 3 H py 152 -0.884936 8 H py + 96 0.852191 6 Li py 48 -0.807331 3 H py + + Vector 143 Occ=0.000000D+00 E= 3.793758D+00 + MO Center= 4.6D-02, 1.5D+00, 5.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.660114 8 H pz 151 -0.649585 8 H px + 46 -0.645507 3 H pz 44 0.636307 3 H px + 156 -0.614801 8 H pz 49 0.610108 3 H pz + 154 0.608997 8 H px 47 -0.597286 3 H px + 68 -0.225769 5 Li pz 124 0.223379 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.820866D+00 + MO Center= -4.2D-03, -8.6D-01, -2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.884613 6 Li s 14 3.832068 1 Li s + 94 1.484084 6 Li s 6 -1.475192 1 Li s + 98 -1.287234 6 Li s 10 1.249257 1 Li s + 54 0.638238 4 H px 34 0.633124 2 H px + 56 0.629335 4 H pz 36 0.621290 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.836007D+00 + MO Center= -2.9D-02, -9.7D-01, -1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.653892 1 Li pz 34 0.654260 2 H px + 97 0.654169 6 Li pz 36 0.650363 2 H pz + 54 -0.649960 4 H px 56 -0.643801 4 H pz + 95 -0.646410 6 Li px 7 0.639413 1 Li px + 37 -0.547633 2 H px 39 -0.544186 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.839339D+00 + MO Center= 6.1D-03, -2.9D-01, -1.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.175106 4 H s 32 1.158478 2 H s + 42 -1.037110 3 H s 149 -1.032700 8 H s + 69 0.999670 5 Li s 127 1.002731 7 Li s + 94 -0.954609 6 Li s 6 -0.929623 1 Li s + 65 -0.838126 5 Li s 123 -0.822400 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.856450D+00 + MO Center= -2.6D-02, -1.0D+00, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.243510 7 Li s 65 1.237013 5 Li s + 73 -0.957489 5 Li s 131 0.959467 7 Li s + 35 -0.830131 2 H py 55 0.827642 4 H py + 38 0.737165 2 H py 58 -0.734842 4 H py + 67 -0.643674 5 Li py 125 0.644681 7 Li py + + Vector 148 Occ=0.000000D+00 E= 3.873470D+00 + MO Center= -2.2D-02, -9.3D-01, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.942881 2 H s 52 -1.935311 4 H s + 73 0.678824 5 Li s 33 -0.667652 2 H s + 131 -0.668955 7 Li s 53 0.664947 4 H s + 56 0.601937 4 H pz 34 -0.592128 2 H px + 36 0.576814 2 H pz 54 -0.571047 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.904567D+00 + MO Center= -8.6D-03, -7.6D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.141134 1 Li s 94 1.086227 6 Li s + 10 -0.777713 1 Li s 98 -0.767325 6 Li s + 36 -0.575410 2 H pz 54 -0.563656 4 H px + 56 0.556925 4 H pz 34 0.548531 2 H px + 69 0.548173 5 Li s 127 0.548911 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.038996D+00 + MO Center= 3.2D-02, 1.4D+00, 3.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.513477 5 Li s 123 -1.503897 7 Li s + 73 -1.118909 5 Li s 131 1.120992 7 Li s + 46 -0.671514 3 H pz 44 0.661107 3 H px + 153 -0.658507 8 H pz 151 0.647669 8 H px + 49 0.596185 3 H pz 47 -0.587772 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.093923D+00 + MO Center= 1.1D-02, 5.1D-01, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.605165 2 H s 52 1.598813 4 H s + 42 1.534031 3 H s 149 1.495438 8 H s + 127 1.455768 7 Li s 69 1.447569 5 Li s + 33 -0.936624 2 H s 53 -0.933769 4 H s + 43 -0.909152 3 H s 150 -0.875848 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.337676D+00 + MO Center= 1.2D-02, 2.3D-01, 5.4D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.529039 5 Li s 123 2.521821 7 Li s + 94 -1.289371 6 Li s 6 -1.238544 1 Li s + 60 -0.949653 5 Li s 118 -0.945742 7 Li s + 61 0.874145 5 Li s 119 0.871210 7 Li s + 89 0.701030 6 Li s 1 0.685617 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.386018D+00 + MO Center= -4.3D-02, -1.0D+00, -4.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.210315 1 Li s 94 -3.153110 6 Li s + 14 -2.204402 1 Li s 102 2.178372 6 Li s + 1 -1.194206 1 Li s 89 1.162569 6 Li s + 98 1.153549 6 Li s 10 -1.143663 1 Li s + 2 1.092318 1 Li s 90 -1.064053 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.390594D+00 + MO Center= 6.7D-03, 9.0D-01, 2.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.523708 7 Li s 65 2.510253 5 Li s + 118 1.160865 7 Li s 60 -1.154350 5 Li s + 119 -1.055192 7 Li s 61 1.048490 5 Li s + 138 0.637699 7 Li dyy 80 -0.634460 5 Li dyy + 82 -0.630253 5 Li dzz 135 0.630232 7 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.453613D+00 + MO Center= 9.9D-03, -4.0D-01, 4.4D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.014462 6 Li s 6 1.967394 1 Li s + 65 1.685287 5 Li s 123 1.685393 7 Li s + 89 -0.952661 6 Li s 1 -0.925448 1 Li s + 90 0.815716 6 Li s 2 0.787994 1 Li s + 60 -0.665125 5 Li s 118 -0.662162 7 Li s + + Vector 156 Occ=0.000000D+00 E= 5.266968D+00 + MO Center= 3.9D-02, 1.5D+00, 4.6D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.113775 6 Li s 14 2.083954 1 Li s + 42 -1.258015 3 H s 149 1.253801 8 H s + 43 0.934809 3 H s 150 -0.909839 8 H s + 154 -0.835308 8 H px 47 -0.830171 3 H px + 156 -0.822234 8 H pz 49 -0.817042 3 H pz alpha - beta orbital overlaps @@ -8950,42 +14000,42 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 18 19 23 - overlap 0.973 0.915 0.863 0.979 0.980 0.990 0.937 0.852 0.929 0.897 + overlap 0.973 0.915 0.863 0.979 0.980 0.990 0.936 0.849 0.931 0.913 alpha 21 22 23 24 25 26 27 28 29 30 - beta 26 25 27 21 25 24 24 29 28 30 - overlap 0.737 0.629 0.949 0.772 0.649 0.671 0.634 0.828 0.907 0.938 + beta 26 25 27 25 20 24 24 29 28 30 + overlap 0.736 0.622 0.938 0.677 0.848 0.665 0.651 0.836 0.924 0.934 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 39 36 38 40 - overlap 0.968 0.795 0.979 0.938 0.691 0.709 0.910 0.989 0.975 0.952 + beta 31 32 33 34 37 35 36 39 38 40 + overlap 0.966 0.815 0.977 0.954 0.723 0.766 0.988 0.901 0.960 0.953 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 44 45 43 47 46 48 49 50 - overlap 0.929 0.966 0.951 0.879 0.978 0.869 0.873 0.771 0.968 0.704 + overlap 0.920 0.966 0.948 0.884 0.976 0.873 0.872 0.767 0.967 0.704 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 51 54 53 56 55 57 58 59 60 - overlap 0.655 0.898 0.978 0.765 0.911 0.838 0.860 0.982 0.962 0.964 + beta 52 51 54 53 56 55 57 58 59 60 + overlap 0.679 0.895 0.977 0.790 0.912 0.839 0.862 0.982 0.962 0.964 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 65 63 64 66 67 68 70 69 - overlap 0.953 0.962 0.939 0.972 0.949 0.892 0.971 0.830 0.964 0.854 + overlap 0.953 0.962 0.939 0.974 0.950 0.893 0.971 0.831 0.964 0.855 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 74 75 76 78 77 79 80 - overlap 0.923 0.851 0.925 0.967 0.991 0.978 0.864 0.989 0.872 0.981 + overlap 0.920 0.849 0.926 0.967 0.991 0.978 0.864 0.989 0.872 0.982 alpha 81 82 83 84 85 86 87 88 89 90 beta 82 81 85 84 83 90 86 88 87 89 - overlap 0.760 0.829 0.890 0.962 0.892 0.855 0.970 0.825 0.978 0.932 + overlap 0.757 0.826 0.889 0.962 0.892 0.855 0.970 0.825 0.978 0.932 alpha 91 92 93 94 95 96 97 98 99 100 @@ -9030,13 +14080,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00344255 y = -0.06056194 z = -0.00393479 + x = -0.00344316 y = -0.06056337 z = -0.00393545 moments of inertia (a.u.) ------------------ - 248.004680961176 -1.024615754130 48.814185737580 - -1.024615754130 269.946123229247 -0.461508716154 - 48.814185737580 -0.461508716154 246.191540028696 + 248.004707848336 -1.024621790835 48.814148943580 + -1.024621790835 269.945751765427 -0.461523301759 + 48.814148943580 -0.461523301759 246.191539048829 Multipole analysis of the density --------------------------------- @@ -9045,19 +14095,19 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.005944 -0.011680 0.023329 -0.005704 - 1 0 1 0 0.597880 -0.856890 1.209981 0.244789 - 1 0 0 1 0.004097 -0.019175 0.028945 -0.005673 + 1 1 0 0 0.005943 -0.011677 0.023331 -0.005711 + 1 0 1 0 0.597869 -0.856893 1.209988 0.244774 + 1 0 0 1 0.004095 -0.019172 0.028947 -0.005680 - 2 2 0 0 -5.708756 -37.607352 -30.525510 62.424107 - 2 1 1 0 0.051931 -0.285910 -0.395957 0.733798 - 2 1 0 1 -2.286642 9.718995 12.850179 -24.855816 - 2 0 2 0 -8.195442 -37.667561 -31.312549 60.784669 - 2 0 1 1 0.002356 -0.207197 -0.298410 0.507963 - 2 0 0 2 -5.611281 -37.966291 -30.967106 63.322116 + 2 2 0 0 -5.708666 -37.607212 -30.525496 62.424042 + 2 1 1 0 0.051929 -0.285915 -0.395961 0.733805 + 2 1 0 1 -2.286561 9.719055 12.850168 -24.855784 + 2 0 2 0 -8.195324 -37.667500 -31.312585 60.784762 + 2 0 1 1 0.002355 -0.207203 -0.298414 0.507972 + 2 0 0 2 -5.611191 -37.966157 -30.967096 63.322062 Line search: - step= 1.00 grad=-9.3D-03 hess= 1.6D-03 energy= -29.662081 mode=downhill + step= 1.00 grad=-9.3D-03 hess= 1.6D-03 energy= -29.662080 mode=downhill new step= 2.83 predicted energy= -29.667600 -------- @@ -9072,14 +14122,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96936492 -0.99686080 -0.95913964 - 2 h 1.0000 -1.16401258 -1.08330067 1.13621419 - 3 h 1.0000 -0.36911848 1.58950827 -0.35426311 - 4 h 1.0000 1.12338760 -1.07139121 -1.18632170 - 5 li 3.0000 1.35089131 0.90209405 -1.34547973 - 6 li 3.0000 0.93014734 -1.06238461 0.91132387 - 7 li 3.0000 -1.32610351 0.88696952 1.37659754 - 8 h 1.0000 0.44891974 1.54555756 0.45002805 + 1 li 3.0000 -0.96936127 -0.99686392 -0.95913640 + 2 h 1.0000 -1.16400850 -1.08329481 1.13621025 + 3 h 1.0000 -0.36912292 1.58950793 -0.35426733 + 4 h 1.0000 1.12338381 -1.07138543 -1.18631749 + 5 li 3.0000 1.35088529 0.90209252 -1.34547641 + 6 li 3.0000 0.93014385 -1.06238469 0.91132056 + 7 li 3.0000 -1.32610010 0.88696827 1.37659170 + 8 h 1.0000 0.44892634 1.54555223 0.45003460 Atomic Mass ----------- @@ -9088,13 +14138,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 21.1997749099 + Effective nuclear repulsion energy (a.u.) 21.1998222203 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0077725393 0.3209292006 -0.0083836806 + -0.0077817937 0.3209065723 -0.0083934836 NWChem DFT Module @@ -9128,9 +14178,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9154,7 +14204,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9166,1017 +14216,1631 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 142.4 - Time prior to 1st pass: 142.4 + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999957454314 + Grid integrated density: 14.999957459280 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6667256813 -5.09D+01 1.38D-03 2.64D-03 147.0 + d= 0,ls=0.0,diis 1 -29.6667254194 -5.09D+01 1.38D-03 2.63D-03 11.2 6.68D-04 2.53D-03 - Grid integrated density: 14.999957418793 + Grid integrated density: 14.999957423997 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6682082974 -1.48D-03 7.40D-04 5.33D-04 151.5 - 3.45D-04 4.66D-04 - Grid integrated density: 14.999957555557 + d= 0,ls=0.0,diis 2 -29.6682077576 -1.48D-03 7.38D-04 5.33D-04 11.4 + 3.44D-04 4.66D-04 + Grid integrated density: 14.999957560378 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6686139560 -4.06D-04 2.12D-04 9.29D-05 156.1 + d= 0,ls=0.0,diis 3 -29.6686133945 -4.06D-04 2.11D-04 9.29D-05 11.7 1.22D-04 8.70D-05 - Grid integrated density: 14.999957229636 + Grid integrated density: 14.999957234724 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6687041817 -9.02D-05 6.31D-05 2.98D-06 160.9 - 1.82D-05 2.26D-06 - Grid integrated density: 14.999957391237 + d= 0,ls=0.0,diis 4 -29.6687035986 -9.02D-05 6.30D-05 2.98D-06 11.9 + 1.81D-05 2.25D-06 + Grid integrated density: 14.999957396235 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6687060319 -1.85D-06 2.05D-05 7.18D-07 165.6 - 8.83D-06 4.48D-07 - Grid integrated density: 14.999957332787 + d= 0,ls=0.0,diis 5 -29.6687054452 -1.85D-06 2.05D-05 7.18D-07 12.2 + 8.73D-06 4.48D-07 + Grid integrated density: 14.999957337808 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6687066675 -6.36D-07 9.34D-06 2.71D-08 170.2 - 1.69D-06 1.85D-08 + d= 0,ls=0.0,diis 6 -29.6687060806 -6.35D-07 9.37D-06 2.71D-08 12.4 + 1.88D-06 1.85D-08 - Total DFT energy = -29.668706667465 - One electron energy = -80.853443789557 - Coulomb energy = 35.835156468511 - Exchange-Corr. energy = -5.850194256332 - Nuclear repulsion energy = 21.199774909913 + Total DFT energy = -29.668706080596 + One electron energy = -80.853542144274 + Coulomb energy = 35.835208815652 + Exchange-Corr. energy = -5.850194972314 + Nuclear repulsion energy = 21.199822220340 - Numeric. integr. density = 14.999957332787 + Numeric. integr. density = 14.999957337808 - Total iterative time = 27.8s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.785009D+00 + Vector 1 Occ=1.000000D+00 E=-1.785008D+00 MO Center= 1.3D+00, 9.0D-01, -1.3D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586154 5 Li s 61 0.430671 5 Li s + 65 0.087925 5 Li s 83 -0.047560 5 Li dxx + 88 -0.047535 5 Li dzz 86 -0.046654 5 Li dyy + 118 0.043853 7 Li s 131 0.035603 7 Li s + 119 0.031443 7 Li s 69 0.026135 5 Li s Vector 2 Occ=1.000000D+00 E=-1.784802D+00 MO Center= -1.3D+00, 8.9D-01, 1.4D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586141 7 Li s 119 0.430772 7 Li s + 118 0.586140 7 Li s 119 0.430772 7 Li s + 123 0.088804 7 Li s 146 -0.047233 7 Li dzz + 141 -0.046854 7 Li dxx 144 -0.046641 7 Li dyy + 60 -0.043721 5 Li s 73 0.035564 5 Li s + 61 -0.032909 5 Li s 127 0.026669 7 Li s Vector 3 Occ=1.000000D+00 E=-1.769591D+00 MO Center= -3.9D-01, -1.0D+00, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.489030 1 Li s 2 0.358375 1 Li s - 89 0.325590 6 Li s 90 0.239279 6 Li s + 1 0.489047 1 Li s 2 0.358389 1 Li s + 89 0.325564 6 Li s 90 0.239260 6 Li s + 6 0.083287 1 Li s 94 0.066209 6 Li s + 102 -0.059015 6 Li s 24 -0.041759 1 Li dxx + 29 -0.041752 1 Li dzz 27 -0.040956 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.768842D+00 MO Center= 3.5D-01, -1.0D+00, 3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.489616 6 Li s 90 0.357135 6 Li s - 1 -0.326457 1 Li s 2 -0.237472 1 Li s - 14 -0.168490 1 Li s 102 0.158233 6 Li s + 89 0.489633 6 Li s 90 0.357148 6 Li s + 1 -0.326431 1 Li s 2 -0.237453 1 Li s + 14 -0.168436 1 Li s 102 0.158199 6 Li s + 94 0.057757 6 Li s 98 0.056541 6 Li s + 10 -0.047788 1 Li s 112 -0.047907 6 Li dxx - Vector 5 Occ=1.000000D+00 E=-4.318620D-01 + Vector 5 Occ=1.000000D+00 E=-4.318603D-01 MO Center= 3.6D-02, 1.4D+00, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.227013 3 H s 148 0.226987 8 H s - 42 0.166762 3 H s 149 0.167585 8 H s + 42 0.166758 3 H s 149 0.167580 8 H s + 40 0.147718 3 H s 147 0.147594 8 H s + 69 0.142057 5 Li s 127 0.142409 7 Li s + 65 0.123145 5 Li s 123 0.123207 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.958011D-01 + Vector 6 Occ=1.000000D+00 E=-2.958015D-01 MO Center= -1.8D-02, -8.5D-01, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.206579 2 H s 52 0.206410 4 H s - 6 0.199018 1 Li s 94 0.198302 6 Li s - 31 0.174141 2 H s 51 0.173919 4 H s + 32 0.206572 2 H s 52 0.206404 4 H s + 6 0.199006 1 Li s 94 0.198290 6 Li s + 31 0.174143 2 H s 51 0.173920 4 H s + 30 0.115150 2 H s 50 0.115005 4 H s + 65 0.102393 5 Li s 123 0.102620 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.736696D-01 + Vector 7 Occ=1.000000D+00 E=-2.736700D-01 MO Center= -1.7D-02, -9.2D-01, -2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.224487 2 H s 52 -0.224782 4 H s + 32 0.224495 2 H s 52 -0.224791 4 H s 31 0.193737 2 H s 51 -0.193888 4 H s - 65 -0.153155 5 Li s 123 0.152963 7 Li s + 65 -0.153150 5 Li s 123 0.152960 7 Li s + 30 0.126409 2 H s 50 -0.126513 4 H s + 131 -0.065748 7 Li s 73 0.065382 5 Li s - Vector 8 Occ=1.000000D+00 E=-2.138184D-01 + Vector 8 Occ=1.000000D+00 E=-2.138192D-01 MO Center= 2.1D-02, 1.1D+00, 2.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.395321 8 H s 42 0.390640 3 H s - 150 -0.282544 8 H s 43 0.278442 3 H s - 14 0.215116 1 Li s 102 -0.207425 6 Li s - 41 0.165629 3 H s 148 -0.166313 8 H s - 96 -0.158074 6 Li py 8 0.152695 1 Li py + 149 -0.395330 8 H s 42 0.390652 3 H s + 150 -0.282479 8 H s 43 0.278376 3 H s + 14 0.212710 1 Li s 102 -0.205006 6 Li s + 41 0.165631 3 H s 148 -0.166315 8 H s + 96 -0.158052 6 Li py 8 0.152677 1 Li py - Vector 9 Occ=0.000000D+00 E=-1.476296D-01 + Vector 9 Occ=0.000000D+00 E=-1.476287D-01 MO Center= 6.8D-02, 1.5D+00, -6.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.301619 5 Li s 127 0.294326 7 Li s - 65 0.170008 5 Li s 123 0.163761 7 Li s + 69 0.301034 5 Li s 127 0.293744 7 Li s + 65 0.170097 5 Li s 123 0.163850 7 Li s + 71 0.141201 5 Li py 129 0.136132 7 Li py + 10 0.121898 1 Li s 7 -0.104169 1 Li px + 95 0.104285 6 Li px 97 0.103539 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.429911D-01 + Vector 10 Occ=0.000000D+00 E=-1.429902D-01 MO Center= -7.2D-03, 1.8D+00, 7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.327258 7 Li s 69 0.321125 5 Li s - 123 -0.262802 7 Li s 131 -0.262699 7 Li s - 65 0.260309 5 Li s 73 0.259428 5 Li s - 129 -0.204650 7 Li py 71 0.203258 5 Li py - 130 -0.151372 7 Li pz + 127 -0.326799 7 Li s 69 0.320672 5 Li s + 131 -0.270469 7 Li s 73 0.266341 5 Li s + 123 -0.262830 7 Li s 65 0.260343 5 Li s + 129 -0.204854 7 Li py 71 0.203470 5 Li py + 130 -0.151477 7 Li pz 70 0.146287 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.215181D-01 - MO Center= -4.6D-01, -2.2D-03, -4.5D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.215157D-01 + MO Center= -4.6D-01, -2.5D-03, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.538782 1 Li s 131 -1.149305 7 Li s - 73 -1.143017 5 Li s 98 0.975411 6 Li s - 10 0.927724 1 Li s 102 0.885098 6 Li s - 33 -0.552280 2 H s 53 -0.553399 4 H s - 69 -0.422185 5 Li s 127 -0.424230 7 Li s + 14 1.551465 1 Li s 131 -1.159604 7 Li s + 73 -1.147451 5 Li s 98 0.974151 6 Li s + 10 0.925913 1 Li s 102 0.887290 6 Li s + 33 -0.552119 2 H s 53 -0.553108 4 H s + 69 -0.421157 5 Li s 127 -0.423262 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.191798D-01 + Vector 12 Occ=0.000000D+00 E=-1.191775D-01 MO Center= 9.6D-01, -1.8D+00, 9.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.995156 1 Li s 102 -1.996249 6 Li s - 43 -0.587608 3 H s 100 0.519403 6 Li py - 150 0.392141 8 H s 42 -0.327368 3 H s - 99 -0.279710 6 Li px 101 -0.271921 6 Li pz - 69 -0.220324 5 Li s 127 -0.221066 7 Li s + 102 -2.055883 6 Li s 14 2.016535 1 Li s + 43 -0.588190 3 H s 100 0.518578 6 Li py + 150 0.395718 8 H s 42 -0.328066 3 H s + 99 -0.280872 6 Li px 101 -0.273080 6 Li pz + 103 0.221501 6 Li px 69 -0.219590 5 Li s - Vector 13 Occ=0.000000D+00 E=-1.190117D-01 + Vector 13 Occ=0.000000D+00 E=-1.190086D-01 MO Center= -5.7D-01, -1.7D+00, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.852404 6 Li s 14 -1.184962 1 Li s - 12 0.602849 1 Li py 150 -0.516962 8 H s - 10 0.435257 1 Li s 131 -0.395272 7 Li s - 73 -0.392612 5 Li s 69 -0.384887 5 Li s - 127 -0.386381 7 Li s 98 0.365253 6 Li s + 102 1.841002 6 Li s 14 -1.215036 1 Li s + 12 0.605112 1 Li py 150 -0.513379 8 H s + 10 0.439192 1 Li s 69 -0.388634 5 Li s + 127 -0.390172 7 Li s 131 -0.375589 7 Li s + 73 -0.371265 5 Li s 98 0.368010 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.144578D-01 + Vector 14 Occ=0.000000D+00 E=-1.144530D-01 MO Center= -2.3D-03, 2.9D-01, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.253655 7 Li px 70 0.251161 5 Li px - 72 0.249409 5 Li pz 130 -0.245687 7 Li pz - 66 0.181527 5 Li px 124 -0.181169 7 Li px - 68 0.178455 5 Li pz 126 -0.179154 7 Li pz + 128 -0.253994 7 Li px 70 0.251500 5 Li px + 72 0.249740 5 Li pz 130 -0.246017 7 Li pz + 66 0.181478 5 Li px 124 -0.181122 7 Li px + 68 0.178408 5 Li pz 126 -0.179105 7 Li pz + 13 0.149956 1 Li pz 11 -0.147980 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.599252D-02 + Vector 15 Occ=0.000000D+00 E=-9.596050D-02 MO Center= 6.1D-02, 2.1D+00, 3.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.922639 7 Li s 73 -1.905014 5 Li s - 14 1.850512 1 Li s 102 1.777836 6 Li s - 43 0.760175 3 H s 150 0.686295 8 H s - 72 -0.594468 5 Li pz 128 -0.578800 7 Li px - 70 0.558794 5 Li px 130 0.561102 7 Li pz + 131 -1.948213 7 Li s 73 -1.915012 5 Li s + 14 1.868592 1 Li s 102 1.795842 6 Li s + 43 0.765505 3 H s 150 0.691320 8 H s + 72 -0.596293 5 Li pz 128 -0.580850 7 Li px + 70 0.560378 5 Li px 130 0.562972 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.079702D-02 - MO Center= -2.9D-02, -8.0D-01, -6.3D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.076630D-02 + MO Center= -2.9D-02, -7.9D-01, -5.7D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.224943 5 Li s 131 -2.205976 7 Li s - 127 1.292926 7 Li s 69 -1.285112 5 Li s - 33 0.563359 2 H s 53 -0.558234 4 H s - 72 -0.546129 5 Li pz 128 0.542141 7 Li px - 130 -0.535723 7 Li pz 70 0.523538 5 Li px + 73 2.349915 5 Li s 131 -2.342497 7 Li s + 127 1.297646 7 Li s 69 -1.290189 5 Li s + 33 0.567099 2 H s 53 -0.561772 4 H s + 72 -0.547011 5 Li pz 128 0.543008 7 Li px + 130 -0.536509 7 Li pz 70 0.524362 5 Li px - Vector 17 Occ=0.000000D+00 E=-8.578619D-02 - MO Center= 6.7D-03, 1.7D+00, 1.5D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.571636D-02 + MO Center= 6.6D-03, 1.7D+00, 1.5D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.885663 6 Li s 14 6.783079 1 Li s - 10 -3.164638 1 Li s 98 3.167845 6 Li s - 104 -0.941928 6 Li py 15 0.888190 1 Li px - 17 0.880349 1 Li pz 16 0.862317 1 Li py - 103 0.863745 6 Li px 105 0.845431 6 Li pz + 102 -7.023139 6 Li s 14 6.920846 1 Li s + 10 -3.169357 1 Li s 98 3.172483 6 Li s + 104 -0.947758 6 Li py 15 0.898925 1 Li px + 17 0.890810 1 Li pz 103 0.874093 6 Li px + 16 0.867887 1 Li py 105 0.855485 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.366950D-02 - MO Center= 9.7D-03, 8.2D-01, 1.3D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.356579D-02 + MO Center= 9.5D-03, 8.1D-01, 1.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.890553 5 Li s 131 1.874486 7 Li s - 10 -1.384909 1 Li s 98 -1.346905 6 Li s - 14 -1.067396 1 Li s 102 -1.001961 6 Li s - 33 0.534743 2 H s 53 0.534210 4 H s - 75 -0.483768 5 Li py 133 -0.481063 7 Li py + 73 1.923954 5 Li s 131 1.928493 7 Li s + 10 -1.385175 1 Li s 98 -1.347148 6 Li s + 14 -1.100962 1 Li s 102 -1.051605 6 Li s + 33 0.548318 2 H s 53 0.547491 4 H s + 75 -0.498178 5 Li py 133 -0.497903 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.962990D-02 - MO Center= -5.0D-03, -4.0D-01, -1.8D-02, r^2= 3.1D+01 + Vector 19 Occ=0.000000D+00 E=-6.952999D-02 + MO Center= -5.0D-03, -4.0D-01, -1.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.572762 5 Li s 131 -1.546515 7 Li s - 33 1.053749 2 H s 53 -1.052783 4 H s - 72 0.837194 5 Li pz 69 0.831027 5 Li s - 130 0.829236 7 Li pz 70 -0.819910 5 Li px - 127 -0.819181 7 Li s 128 -0.821202 7 Li px + 73 1.680465 5 Li s 131 -1.667129 7 Li s + 33 1.074829 2 H s 53 -1.073987 4 H s + 72 0.846975 5 Li pz 69 0.838527 5 Li s + 130 0.839432 7 Li pz 70 -0.829788 5 Li px + 127 -0.827221 7 Li s 128 -0.831056 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.495151D-02 - MO Center= -2.3D-01, -1.5D+00, -2.3D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.474392D-02 + MO Center= -2.4D-01, -1.7D+00, -2.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.406456 6 Li s 10 2.769321 1 Li s - 14 -2.309784 1 Li s 43 -2.162847 3 H s - 98 -1.431606 6 Li s 150 1.320784 8 H s - 11 0.902212 1 Li px 13 0.899773 1 Li pz - 100 -0.829624 6 Li py 53 -0.820268 4 H s + 102 4.675515 6 Li s 14 -3.710745 1 Li s + 10 2.868358 1 Li s 43 -2.302572 3 H s + 98 -1.798569 6 Li s 150 1.628485 8 H s + 100 -0.932403 6 Li py 11 0.894539 1 Li px + 13 0.894504 1 Li pz 12 0.872281 1 Li py - Vector 21 Occ=0.000000D+00 E=-6.456153D-02 - MO Center= 1.5D-01, -1.3D+00, 1.0D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.429616D-02 + MO Center= 1.5D-01, -1.1D+00, 1.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.995565 1 Li s 98 2.632865 6 Li s - 150 -1.907384 8 H s 102 -1.153586 6 Li s - 33 -1.073589 2 H s 53 -1.060700 4 H s - 99 -0.861050 6 Li px 101 -0.852433 6 Li pz - 43 0.777844 3 H s 100 0.712656 6 Li py + 14 3.390524 1 Li s 98 2.447066 6 Li s + 150 -1.724843 8 H s 33 -1.217403 2 H s + 53 -1.204428 4 H s 102 -1.106263 6 Li s + 131 -0.912326 7 Li s 99 -0.862380 6 Li px + 101 -0.854435 6 Li pz 73 -0.819298 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.328618D-02 - MO Center= 1.4D-02, 3.3D+00, 4.6D-02, r^2= 3.5D+01 + Vector 22 Occ=0.000000D+00 E=-6.305139D-02 + MO Center= 1.8D-02, 3.2D+00, 4.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.578793 7 Li s 73 3.537605 5 Li s - 69 -1.507480 5 Li s 127 1.491272 7 Li s - 71 1.206903 5 Li py 129 -1.203800 7 Li py - 133 -0.821784 7 Li py 75 0.814271 5 Li py - 76 0.812794 5 Li pz 134 0.814474 7 Li pz + 131 -4.262650 7 Li s 73 4.163887 5 Li s + 69 -1.577822 5 Li s 127 1.552292 7 Li s + 71 1.242520 5 Li py 129 -1.235633 7 Li py + 134 0.899955 7 Li pz 76 0.890667 5 Li pz + 132 -0.886168 7 Li px 74 -0.879428 5 Li px - Vector 23 Occ=0.000000D+00 E=-6.130118D-02 - MO Center= 6.0D-02, 1.8D+00, 3.7D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-6.101748D-02 + MO Center= 5.8D-02, 1.8D+00, 3.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.354490 5 Li pz 134 -1.337046 7 Li pz - 74 1.320298 5 Li px 132 -1.303217 7 Li px - 17 -0.816910 1 Li pz 103 -0.789043 6 Li px - 105 0.791980 6 Li pz 15 0.778523 1 Li px - 72 0.706212 5 Li pz 130 -0.696458 7 Li pz + 76 1.344304 5 Li pz 134 -1.326813 7 Li pz + 74 1.309265 5 Li px 132 -1.286260 7 Li px + 17 -0.851222 1 Li pz 103 -0.823176 6 Li px + 105 0.823480 6 Li pz 15 0.810574 1 Li px + 13 -0.754377 1 Li pz 72 0.756600 5 Li pz - Vector 24 Occ=0.000000D+00 E=-6.077958D-02 - MO Center= -2.2D-02, 2.9D-01, -1.4D-03, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.055586D-02 + MO Center= -3.1D-02, 2.6D-01, -4.3D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -11.435929 5 Li s 131 -11.389854 7 Li s - 102 11.083120 6 Li s 14 10.999626 1 Li s - 10 4.036396 1 Li s 98 3.980795 6 Li s - 69 -3.620853 5 Li s 127 -3.628290 7 Li s - 75 2.004188 5 Li py 133 1.990255 7 Li py + 131 -10.944727 7 Li s 73 -10.855726 5 Li s + 102 10.587985 6 Li s 14 10.473207 1 Li s + 10 4.076470 1 Li s 98 4.018324 6 Li s + 127 -3.744336 7 Li s 69 -3.723556 5 Li s + 75 1.901501 5 Li py 133 1.907827 7 Li py - Vector 25 Occ=0.000000D+00 E=-6.021875D-02 - MO Center= 2.4D-02, -2.0D-01, 6.1D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-6.007771D-02 + MO Center= 3.0D-02, -2.1D-01, 7.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.581253 1 Li py 104 -2.582032 6 Li py - 12 1.530145 1 Li py 100 -1.510705 6 Li py - 132 1.282089 7 Li px 76 1.265970 5 Li pz - 103 -1.246420 6 Li px 74 1.220847 5 Li px - 134 1.197272 7 Li pz 105 -1.180909 6 Li pz + 16 2.491232 1 Li py 104 -2.494124 6 Li py + 12 1.555774 1 Li py 100 -1.542665 6 Li py + 132 1.246345 7 Li px 76 1.216622 5 Li pz + 103 -1.215846 6 Li px 105 -1.174496 6 Li pz + 74 1.166486 5 Li px 134 1.157644 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.981273D-02 - MO Center= -3.0D-02, -1.9D+00, -3.9D-02, r^2= 4.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.956399D-02 + MO Center= -2.8D-02, -1.9D+00, -3.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.936411 6 Li pz 15 1.901183 1 Li px - 17 -1.883658 1 Li pz 103 -1.853720 6 Li px - 101 1.184621 6 Li pz 11 1.165911 1 Li px - 13 -1.148439 1 Li pz 99 -1.127280 6 Li px - 132 -0.783786 7 Li px 134 -0.779940 7 Li pz + 105 1.822237 6 Li pz 15 1.787497 1 Li px + 17 -1.780364 1 Li pz 103 -1.754367 6 Li px + 101 1.170468 6 Li pz 11 1.152490 1 Li px + 13 -1.142205 1 Li pz 99 -1.121600 6 Li px + 128 -0.679811 7 Li px 130 -0.672397 7 Li pz - Vector 27 Occ=0.000000D+00 E=-5.404879D-02 - MO Center= 1.0D-03, -2.8D+00, -1.7D-02, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E=-5.330498D-02 + MO Center= -6.4D-03, -2.7D+00, -2.2D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.164500 1 Li s 98 -1.091536 6 Li s - 10 -1.007574 1 Li s 73 -0.975922 5 Li s - 102 0.955155 6 Li s 131 -0.912891 7 Li s - 53 0.771598 4 H s 33 0.763147 2 H s - 127 0.596305 7 Li s 69 0.575562 5 Li s + 14 3.229430 1 Li s 102 3.032212 6 Li s + 73 -2.985585 5 Li s 131 -2.988087 7 Li s + 98 -1.156022 6 Li s 10 -1.073185 1 Li s + 53 0.718534 4 H s 33 0.711268 2 H s + 127 0.639117 7 Li s 69 0.622764 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.857090D-02 - MO Center= -2.1D-03, -5.8D-01, 3.2D-03, r^2= 4.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.816453D-02 + MO Center= 3.9D-03, -5.3D-01, -3.3D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.971184 5 Li s 131 -22.004884 7 Li s - 69 5.613512 5 Li s 127 -5.633223 7 Li s - 75 -2.483988 5 Li py 133 2.470289 7 Li py - 103 -2.400404 6 Li px 105 2.408457 6 Li pz - 15 -2.369240 1 Li px 17 2.367377 1 Li pz + 131 -22.031262 7 Li s 73 21.471959 5 Li s + 127 -5.741569 7 Li s 69 5.672836 5 Li s + 133 2.444297 7 Li py 75 -2.389771 5 Li py + 103 -2.355046 6 Li px 134 2.350405 7 Li pz + 17 2.328782 1 Li pz 105 2.322534 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.595432D-02 - MO Center= 1.1D-02, -4.3D-01, 8.9D-03, r^2= 4.6D+01 + Vector 29 Occ=0.000000D+00 E=-4.542892D-02 + MO Center= 1.5D-02, -3.7D-01, -9.3D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.234989 1 Li s 102 23.272464 6 Li s - 131 -22.711253 7 Li s 73 -22.589491 5 Li s - 104 4.765819 6 Li py 10 4.716300 1 Li s - 98 4.688004 6 Li s 16 4.532055 1 Li py - 127 -3.493897 7 Li s 69 -3.466881 5 Li s + 14 22.406084 1 Li s 102 22.131018 6 Li s + 131 -21.773188 7 Li s 73 -21.568425 5 Li s + 10 4.899823 1 Li s 98 4.885382 6 Li s + 104 4.557887 6 Li py 16 4.373449 1 Li py + 69 -3.561472 5 Li s 127 -3.509756 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.263557D-02 - MO Center= -9.6D-02, -1.1D+00, -1.0D-01, r^2= 6.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.158356D-02 + MO Center= -8.7D-02, -8.1D-01, -9.3D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.680157 1 Li s 150 -3.630588 8 H s - 102 -3.592301 6 Li s 43 3.448118 3 H s - 16 1.725725 1 Li py 104 -1.422081 6 Li py - 17 1.350352 1 Li pz 15 1.342862 1 Li px - 131 -1.113203 7 Li s 103 1.106764 6 Li px + 150 -3.614440 8 H s 43 3.439511 3 H s + 16 1.293176 1 Li py 102 1.254415 6 Li s + 104 -1.007486 6 Li py 131 -0.966886 7 Li s + 100 0.943975 6 Li py 73 -0.781225 5 Li s + 12 -0.755452 1 Li py 17 0.750293 1 Li pz - Vector 31 Occ=0.000000D+00 E=-4.100700D-02 - MO Center= 1.5D-01, 1.4D+00, 1.6D-02, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.015720D-02 + MO Center= 2.0D-01, 1.4D+00, -2.8D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.524450 7 Li s 14 15.442043 1 Li s - 102 15.347539 6 Li s 73 -15.100061 5 Li s - 75 3.091936 5 Li py 133 3.089541 7 Li py - 104 2.358243 6 Li py 16 2.225097 1 Li py - 17 1.210913 1 Li pz 15 1.198825 1 Li px + 131 -15.135726 7 Li s 14 14.913536 1 Li s + 102 14.635102 6 Li s 73 -14.238721 5 Li s + 133 2.992284 7 Li py 75 2.959842 5 Li py + 104 2.270908 6 Li py 16 2.149569 1 Li py + 17 1.173014 1 Li pz 15 1.130516 1 Li px - Vector 32 Occ=0.000000D+00 E=-3.990773D-02 - MO Center= -8.0D-02, -8.0D-01, 3.8D-02, r^2= 8.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.878931D-02 + MO Center= -1.4D-01, -8.5D-01, 1.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.435979 5 Li s 131 -23.103279 7 Li s - 134 4.376799 7 Li pz 74 -4.333492 5 Li px - 76 4.345451 5 Li pz 132 -4.258734 7 Li px - 15 -1.327414 1 Li px 17 1.297162 1 Li pz - 105 1.297665 6 Li pz 103 -1.276228 6 Li px + 73 21.104997 5 Li s 131 -20.683761 7 Li s + 76 4.033941 5 Li pz 134 4.052113 7 Li pz + 74 -4.008509 5 Li px 132 -3.956237 7 Li px + 15 -1.107890 1 Li px 105 1.084180 6 Li pz + 17 1.074818 1 Li pz 103 -1.059077 6 Li px - Vector 33 Occ=0.000000D+00 E=-3.552951D-02 - MO Center= 6.3D-03, 1.1D+00, 1.2D-02, r^2= 9.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.408035D-02 + MO Center= 6.8D-03, 9.4D-01, 1.1D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -69.832327 6 Li s 14 69.471502 1 Li s - 15 8.423389 1 Li px 17 8.327412 1 Li pz - 103 8.275952 6 Li px 105 8.133976 6 Li pz - 104 -5.524007 6 Li py 16 4.894245 1 Li py - 98 3.217598 6 Li s 10 -3.159260 1 Li s + 102 -64.797773 6 Li s 14 64.464237 1 Li s + 15 7.948035 1 Li px 17 7.854453 1 Li pz + 103 7.814260 6 Li px 105 7.681564 6 Li pz + 104 -4.998069 6 Li py 16 4.405400 1 Li py + 98 3.930645 6 Li s 10 -3.864404 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.039527D-02 - MO Center= 5.1D-02, 2.4D+00, 5.5D-02, r^2= 7.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.885532D-02 + MO Center= -5.0D-03, 2.4D+00, 1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.383866 1 Li s 102 19.086453 6 Li s - 73 -18.849433 5 Li s 131 -18.782432 7 Li s - 75 3.790416 5 Li py 133 3.741927 7 Li py - 134 3.046964 7 Li pz 74 2.991461 5 Li px - 76 -2.864412 5 Li pz 132 -2.828322 7 Li px + 14 18.726142 1 Li s 131 -18.670562 7 Li s + 102 18.537323 6 Li s 73 -17.755973 5 Li s + 133 3.764172 7 Li py 75 3.636625 5 Li py + 134 3.040417 7 Li pz 74 2.866752 5 Li px + 132 -2.826662 7 Li px 76 -2.748509 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.711169D-02 - MO Center= 4.7D-02, 3.3D+00, 7.7D-02, r^2= 8.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.535618D-02 + MO Center= 7.5D-02, 3.5D+00, 6.1D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.249612 5 Li s 131 -46.272607 7 Li s - 75 -8.381130 5 Li py 133 8.333709 7 Li py - 134 5.512017 7 Li pz 74 -5.404003 5 Li px - 76 5.158294 5 Li pz 132 -5.125628 7 Li px - 17 5.086649 1 Li pz 105 5.093774 6 Li pz + 131 -48.285800 7 Li s 73 46.630908 5 Li s + 133 8.326064 7 Li py 75 -8.166221 5 Li py + 134 5.987418 7 Li pz 74 -5.705215 5 Li px + 132 -5.578108 7 Li px 76 5.457531 5 Li pz + 17 5.104941 1 Li pz 103 -5.014314 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.402226D-02 - MO Center= -6.1D-02, 1.3D-01, -7.7D-02, r^2= 8.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.271544D-02 + MO Center= -4.4D-02, -2.0D+00, -3.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.733148 1 Li pz 103 -5.558441 6 Li px - 105 5.435871 6 Li pz 15 5.392567 1 Li px - 76 4.157617 5 Li pz 132 -4.129261 7 Li px - 74 3.945316 5 Li px 134 -3.834350 7 Li pz - 13 1.295033 1 Li pz 11 -1.257389 1 Li px + 131 -6.465736 7 Li s 73 6.163581 5 Li s + 127 -4.826473 7 Li s 69 4.798969 5 Li s + 132 -3.270876 7 Li px 76 3.252414 5 Li pz + 134 3.232583 7 Li pz 74 -3.195178 5 Li px + 105 -2.055752 6 Li pz 15 2.032057 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.386488D-02 - MO Center= 5.7D-01, -1.9D+00, -5.3D-01, r^2= 6.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.258209D-02 + MO Center= 4.4D-02, 1.5D-01, -6.5D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.734786 5 Li s 14 -7.610690 1 Li s - 102 -7.234255 6 Li s 69 5.273784 5 Li s - 74 -4.461790 5 Li px 127 -4.393228 7 Li s - 76 4.281640 5 Li pz 134 2.805812 7 Li pz - 132 -2.644416 7 Li px 103 2.574073 6 Li px + 17 6.044441 1 Li pz 103 6.001400 6 Li px + 105 -5.060275 6 Li pz 15 -4.931630 1 Li px + 76 -4.243331 5 Li pz 74 -4.211013 5 Li px + 132 3.857257 7 Li px 134 3.726183 7 Li pz + 14 1.986043 1 Li s 102 -1.886011 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.382061D-02 - MO Center= -7.0D-01, -1.5D+00, 3.9D-01, r^2= 8.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.249028D-02 + MO Center= -1.1D-01, -8.6D-01, 4.9D-04, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -42.304921 7 Li s 14 41.979318 1 Li s - 102 39.105012 6 Li s 73 -38.516787 5 Li s - 104 7.410563 6 Li py 16 6.653509 1 Li py - 75 6.007418 5 Li py 133 5.545854 7 Li py - 134 5.209854 7 Li pz 15 5.121180 1 Li px + 14 21.279831 1 Li s 102 -20.039646 6 Li s + 15 6.308869 1 Li px 105 6.323178 6 Li pz + 16 -5.687230 1 Li py 104 5.489617 6 Li py + 103 5.433398 6 Li px 17 5.271481 1 Li pz + 132 -3.093066 7 Li px 134 -2.941091 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.356814D-02 - MO Center= 6.9D-02, -8.6D-01, 8.6D-02, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.207288D-02 + MO Center= 1.1D-02, -1.5D+00, -8.8D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.236830 6 Li s 14 -19.725133 1 Li s - 105 -6.302118 6 Li pz 103 -6.160831 6 Li px - 16 6.031230 1 Li py 15 -5.774747 1 Li px - 17 -5.502665 1 Li pz 104 -5.004140 6 Li py - 134 2.920260 7 Li pz 74 2.742456 5 Li px + 73 -42.592671 5 Li s 14 42.083703 1 Li s + 102 41.401165 6 Li s 131 -40.575762 7 Li s + 104 7.225564 6 Li py 16 7.133504 1 Li py + 75 6.181580 5 Li py 133 5.795615 7 Li py + 15 4.790697 1 Li px 74 4.798856 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.754514D-02 - MO Center= -3.2D-02, -2.5D+00, -4.5D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.677209D-02 + MO Center= 1.0D-02, -4.9D-01, 8.6D-03, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.518587 6 Li s 69 9.911685 5 Li s - 127 9.943805 7 Li s 98 -9.638603 6 Li s - 14 7.929560 1 Li s 10 -6.218174 1 Li s - 100 -4.016299 6 Li py 12 -3.511293 1 Li py - 72 2.453421 5 Li pz 128 2.431110 7 Li px + 102 -111.093197 6 Li s 14 110.239956 1 Li s + 98 -19.876893 6 Li s 10 19.289674 1 Li s + 15 13.493981 1 Li px 17 13.319756 1 Li pz + 103 13.350522 6 Li px 105 13.115338 6 Li pz + 104 -8.434835 6 Li py 16 7.410473 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.745594D-02 - MO Center= -7.1D-03, -3.9D-01, -9.2D-03, r^2= 6.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.635789D-02 + MO Center= -4.7D-02, -2.7D+00, -6.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -107.927985 6 Li s 14 107.194853 1 Li s - 10 20.000737 1 Li s 98 -18.799133 6 Li s - 15 13.223071 1 Li px 17 13.054320 1 Li pz - 103 12.942011 6 Li px 105 12.715497 6 Li pz - 104 -8.175961 6 Li py 16 6.984982 1 Li py + 69 9.491444 5 Li s 127 9.530050 7 Li s + 10 -8.319967 1 Li s 98 -7.336087 6 Li s + 102 6.154138 6 Li s 12 -3.639666 1 Li py + 100 -3.575328 6 Li py 73 -3.427383 5 Li s + 131 -3.420430 7 Li s 130 -2.369404 7 Li pz - Vector 42 Occ=0.000000D+00 E=-9.109191D-03 - MO Center= -5.0D-03, -2.8D-01, -7.8D-03, r^2= 5.5D+01 + Vector 42 Occ=0.000000D+00 E=-8.540280D-03 + MO Center= -7.8D-03, -3.0D-01, -1.0D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.201351 6 Li pz 15 1.186014 1 Li px - 17 -1.185224 1 Li pz 103 -1.174272 6 Li px - 13 0.822733 1 Li pz 99 0.807673 6 Li px - 101 -0.804592 6 Li pz 11 -0.792842 1 Li px - 128 -0.790438 7 Li px 70 0.776213 5 Li px + 105 1.237762 6 Li pz 15 1.225712 1 Li px + 17 -1.223300 1 Li pz 103 -1.207648 6 Li px + 13 0.825558 1 Li pz 99 0.809825 6 Li px + 101 -0.806358 6 Li pz 11 -0.794841 1 Li px + 128 -0.784861 7 Li px 70 0.771950 5 Li px - Vector 43 Occ=0.000000D+00 E=-1.009381D-03 - MO Center= 4.5D-02, 3.5D-01, 5.0D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E=-6.929611D-04 + MO Center= 4.5D-02, 3.2D-01, 5.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.066411 1 Li s 102 -31.840088 6 Li s - 10 12.686244 1 Li s 98 -12.575011 6 Li s - 150 -5.177341 8 H s 43 4.996719 3 H s - 11 3.957511 1 Li px 13 3.919826 1 Li pz - 99 3.911250 6 Li px 101 3.863835 6 Li pz + 14 30.716469 1 Li s 102 -30.441243 6 Li s + 10 12.487073 1 Li s 98 -12.374011 6 Li s + 150 -5.199587 8 H s 43 5.021516 3 H s + 11 3.898877 1 Li px 13 3.862527 1 Li pz + 99 3.853200 6 Li px 101 3.807719 6 Li pz - Vector 44 Occ=0.000000D+00 E= 3.263725D-03 - MO Center= -1.2D-02, 3.7D-01, 1.4D-02, r^2= 3.7D+01 + Vector 44 Occ=0.000000D+00 E= 3.544666D-03 + MO Center= 8.1D-03, 3.4D-01, -6.0D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.796241 5 Li s 131 -22.784894 7 Li s - 33 -4.312508 2 H s 74 -3.999536 5 Li px - 76 3.976224 5 Li pz 53 3.923263 4 H s - 134 3.863018 7 Li pz 132 -3.778244 7 Li px - 11 -1.482990 1 Li px 101 1.465248 6 Li pz + 131 -24.300388 7 Li s 73 23.871359 5 Li s + 53 4.201603 4 H s 33 -4.118751 2 H s + 134 4.004413 7 Li pz 74 -3.931740 5 Li px + 76 3.911480 5 Li pz 132 -3.909491 7 Li px + 99 -1.457563 6 Li px 11 -1.407436 1 Li px - Vector 45 Occ=0.000000D+00 E= 3.362508D-03 - MO Center= 4.7D-02, 1.2D+00, -1.5D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 3.717675D-03 + MO Center= 2.2D-02, 1.2D+00, 9.4D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.756720 7 Li s 14 -11.960275 1 Li s - 102 -11.107373 6 Li s 73 9.732408 5 Li s - 69 5.220256 5 Li s 127 5.035123 7 Li s - 10 -3.521031 1 Li s 98 -3.350724 6 Li s - 53 -2.565688 4 H s 129 -2.529323 7 Li py + 73 -11.812990 5 Li s 14 11.460030 1 Li s + 131 -10.669109 7 Li s 102 10.596241 6 Li s + 69 -5.168316 5 Li s 127 -5.147605 7 Li s + 10 3.551663 1 Li s 98 3.385715 6 Li s + 71 2.480413 5 Li py 129 2.409913 7 Li py - Vector 46 Occ=0.000000D+00 E= 7.555661D-03 - MO Center= 1.4D-02, 7.1D-01, 1.2D-02, r^2= 3.7D+01 + Vector 46 Occ=0.000000D+00 E= 7.904614D-03 + MO Center= 1.1D-02, 7.0D-01, 1.4D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.470677 7 Li s 73 14.333692 5 Li s - 127 -6.799963 7 Li s 69 6.644821 5 Li s - 130 3.210174 7 Li pz 70 -3.130811 5 Li px - 72 3.144046 5 Li pz 128 -3.121693 7 Li px - 75 -3.014909 5 Li py 133 3.014256 7 Li py + 131 -13.762071 7 Li s 73 13.666781 5 Li s + 127 -6.750410 7 Li s 69 6.660347 5 Li s + 130 3.192115 7 Li pz 70 -3.122732 5 Li px + 72 3.136335 5 Li pz 128 -3.105244 7 Li px + 75 -3.003014 5 Li py 133 3.002797 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.077398D-02 - MO Center= -7.6D-03, 6.9D-01, 2.4D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.110875D-02 + MO Center= -4.2D-03, 7.0D-01, 2.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.050617 7 Li s 73 -11.957698 5 Li s - 14 11.644915 1 Li s 102 10.989357 6 Li s - 69 6.931985 5 Li s 127 6.853378 7 Li s - 98 -4.481128 6 Li s 10 -4.351006 1 Li s - 133 2.732091 7 Li py 75 2.717600 5 Li py + 73 -12.199773 5 Li s 131 -12.113170 7 Li s + 14 11.805587 1 Li s 102 11.135676 6 Li s + 69 6.857082 5 Li s 127 6.827829 7 Li s + 98 -4.402004 6 Li s 10 -4.277165 1 Li s + 75 2.768487 5 Li py 133 2.759971 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.574883D-02 - MO Center= 2.2D-02, -4.2D-01, 1.5D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.595455D-02 + MO Center= 2.5D-02, -4.4D-01, -4.8D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.353294 6 Li s 14 15.353713 1 Li s - 131 -15.123780 7 Li s 73 -14.692460 5 Li s - 69 -9.404401 5 Li s 127 -9.334994 7 Li s - 33 5.947380 2 H s 53 5.870192 4 H s - 43 4.445960 3 H s 150 4.327941 8 H s + 102 16.641345 6 Li s 14 15.671639 1 Li s + 131 -15.539215 7 Li s 73 -14.903437 5 Li s + 69 -9.416356 5 Li s 127 -9.268206 7 Li s + 33 6.020252 2 H s 53 5.909766 4 H s + 43 4.427668 3 H s 150 4.295551 8 H s - Vector 49 Occ=0.000000D+00 E= 2.875283D-02 - MO Center= -2.9D-02, -5.8D-01, -3.4D-02, r^2= 2.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.900535D-02 + MO Center= -2.7D-02, -6.0D-01, -3.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.275625 1 Li s 102 -28.220132 6 Li s - 98 11.729380 6 Li s 10 -11.457799 1 Li s - 43 5.389983 3 H s 150 -5.390064 8 H s - 15 3.768772 1 Li px 103 3.671938 6 Li px - 17 3.603453 1 Li pz 105 3.457691 6 Li pz + 14 28.874904 1 Li s 102 -28.876372 6 Li s + 98 11.573342 6 Li s 10 -11.296750 1 Li s + 43 5.359046 3 H s 150 -5.369455 8 H s + 15 3.871966 1 Li px 103 3.779751 6 Li px + 17 3.672104 1 Li pz 105 3.529506 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.899410D-02 - MO Center= -1.0D-02, -4.1D-02, 6.3D-03, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.923685D-02 + MO Center= -1.9D-02, -4.5D-02, 1.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.829487 5 Li s 131 -27.669738 7 Li s - 127 6.567968 7 Li s 69 -6.458098 5 Li s - 134 3.653993 7 Li pz 74 -3.551035 5 Li px - 76 3.542654 5 Li pz 132 -3.445011 7 Li px - 53 -3.341303 4 H s 33 3.233513 2 H s + 73 28.369867 5 Li s 131 -28.074420 7 Li s + 127 6.597604 7 Li s 69 -6.293254 5 Li s + 134 3.712774 7 Li pz 74 -3.606093 5 Li px + 76 3.605668 5 Li pz 132 -3.491423 7 Li px + 53 -3.363426 4 H s 75 -3.228438 5 Li py - Vector 51 Occ=0.000000D+00 E= 3.511957D-02 - MO Center= -4.0D-02, 6.8D-01, -2.6D-02, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 3.537186D-02 + MO Center= -4.1D-02, 7.0D-01, -3.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.129822 6 Li s 69 14.746631 5 Li s - 127 14.812983 7 Li s 131 -14.310422 7 Li s - 73 -14.231129 5 Li s 98 -11.595763 6 Li s - 14 8.544671 1 Li s 10 -8.157758 1 Li s - 43 -8.049135 3 H s 150 -7.559812 8 H s + 102 19.175041 6 Li s 69 14.797040 5 Li s + 127 14.853040 7 Li s 73 -14.250218 5 Li s + 131 -14.175087 7 Li s 98 -11.543817 6 Li s + 14 8.360609 1 Li s 10 -8.111733 1 Li s + 43 -8.069244 3 H s 150 -7.566910 8 H s - Vector 52 Occ=0.000000D+00 E= 3.560202D-02 - MO Center= 1.6D-04, 9.3D-02, -1.6D-02, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.585875D-02 + MO Center= 5.6D-03, 1.1D-01, -1.0D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.172903 1 Li s 102 -44.018255 6 Li s - 10 -17.578287 1 Li s 98 15.053305 6 Li s - 15 5.170162 1 Li px 17 5.099642 1 Li pz - 103 4.775097 6 Li px 105 4.711546 6 Li pz - 16 3.860489 1 Li py 104 -3.612286 6 Li py + 14 49.354107 1 Li s 102 -45.204620 6 Li s + 10 -17.564669 1 Li s 98 15.055935 6 Li s + 15 5.303732 1 Li px 17 5.230427 1 Li pz + 103 4.907336 6 Li px 105 4.840501 6 Li pz + 16 3.962616 1 Li py 104 -3.726664 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.321784D-02 + Vector 53 Occ=0.000000D+00 E= 4.347661D-02 MO Center= -1.6D-02, -1.0D-01, 2.2D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.506022 6 Li px 17 -2.438748 1 Li pz - 105 2.431551 6 Li pz 15 2.355411 1 Li px - 13 2.064784 1 Li pz 99 2.036126 6 Li px - 101 -2.041547 6 Li pz 11 -2.016354 1 Li px - 132 -1.836433 7 Li px 76 1.752723 5 Li pz + 103 -2.562387 6 Li px 17 -2.494301 1 Li pz + 105 2.487244 6 Li pz 15 2.409294 1 Li px + 13 2.072912 1 Li pz 99 2.044367 6 Li px + 101 -2.049922 6 Li pz 11 -2.024560 1 Li px + 132 -1.876564 7 Li px 76 1.791654 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.471732D-02 - MO Center= 9.3D-03, -1.7D+00, 1.4D-03, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.499392D-02 + MO Center= 3.7D-03, -1.7D+00, 6.2D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.519992 6 Li s 14 24.569961 1 Li s - 73 -24.408817 5 Li s 131 -24.524998 7 Li s - 69 11.464508 5 Li s 127 11.517304 7 Li s - 98 -9.357796 6 Li s 10 -8.936964 1 Li s - 104 4.601392 6 Li py 16 4.313567 1 Li py + 102 26.197287 6 Li s 14 25.256097 1 Li s + 131 -25.247581 7 Li s 73 -25.038199 5 Li s + 127 11.595352 7 Li s 69 11.452607 5 Li s + 98 -9.447220 6 Li s 10 -9.031479 1 Li s + 104 4.726276 6 Li py 16 4.431110 1 Li py - Vector 55 Occ=0.000000D+00 E= 4.808664D-02 - MO Center= 4.4D-03, 6.3D-01, 6.4D-03, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 4.831608D-02 + MO Center= 1.1D-02, 6.3D-01, 1.8D-04, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.169741 5 Li s 131 -20.252270 7 Li s - 69 -7.535531 5 Li s 127 7.519009 7 Li s - 75 -3.622248 5 Li py 133 3.611965 7 Li py - 53 3.578910 4 H s 33 -3.540481 2 H s - 71 2.999161 5 Li py 129 -2.986249 7 Li py + 73 21.006664 5 Li s 131 -20.619905 7 Li s + 69 -7.665862 5 Li s 127 7.469125 7 Li s + 75 -3.754475 5 Li py 133 3.677789 7 Li py + 53 3.578659 4 H s 33 -3.501601 2 H s + 71 3.018689 5 Li py 129 -2.978197 7 Li py - Vector 56 Occ=0.000000D+00 E= 4.877241D-02 - MO Center= -1.7D-02, -1.0D+00, -2.1D-02, r^2= 2.4D+01 + Vector 56 Occ=0.000000D+00 E= 4.896944D-02 + MO Center= -1.7D-02, -1.0D+00, -2.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -28.804009 6 Li s 14 28.388863 1 Li s - 103 4.798484 6 Li px 15 4.741655 1 Li px - 105 4.734891 6 Li pz 17 4.626037 1 Li pz - 98 4.480076 6 Li s 10 -4.400351 1 Li s - 12 2.183138 1 Li py 100 -2.068577 6 Li py + 102 -28.883472 6 Li s 14 28.439310 1 Li s + 103 4.828236 6 Li px 15 4.767909 1 Li px + 105 4.764602 6 Li pz 17 4.650610 1 Li pz + 98 4.440347 6 Li s 10 -4.355260 1 Li s + 12 2.198211 1 Li py 100 -2.083535 6 Li py - Vector 57 Occ=0.000000D+00 E= 6.773390D-02 - MO Center= -1.3D-02, -9.7D-01, -1.7D-02, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.785501D-02 + MO Center= -1.2D-02, -9.7D-01, -1.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.146645 5 Li s 131 -18.225235 7 Li s - 134 3.141944 7 Li pz 74 -3.073730 5 Li px - 76 3.059431 5 Li pz 132 -3.023271 7 Li px - 33 -2.959480 2 H s 53 2.960397 4 H s - 101 2.016796 6 Li pz 13 2.000798 1 Li pz + 73 18.263798 5 Li s 131 -18.245180 7 Li s + 134 3.156304 7 Li pz 74 -3.098279 5 Li px + 76 3.084169 5 Li pz 132 -3.037629 7 Li px + 33 -2.966908 2 H s 53 2.975113 4 H s + 101 2.021163 6 Li pz 13 2.005649 1 Li pz - Vector 58 Occ=0.000000D+00 E= 7.822525D-02 - MO Center= 2.4D-03, 4.2D-01, 7.9D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.831108D-02 + MO Center= 2.2D-03, 4.2D-01, 8.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.188998 1 Li s 102 10.212950 6 Li s - 73 -9.936184 5 Li s 131 -9.938846 7 Li s - 69 -9.136839 5 Li s 127 -9.177036 7 Li s - 33 4.498387 2 H s 53 4.488284 4 H s - 43 4.051845 3 H s 150 3.799884 8 H s + 14 10.378166 1 Li s 102 10.408636 6 Li s + 73 -10.168035 5 Li s 131 -10.086956 7 Li s + 69 -9.086251 5 Li s 127 -9.130167 7 Li s + 33 4.504205 2 H s 53 4.487693 4 H s + 43 4.024841 3 H s 150 3.774617 8 H s - Vector 59 Occ=0.000000D+00 E= 9.489781D-02 - MO Center= -4.4D-03, -1.9D-01, -4.3D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 9.496281D-02 + MO Center= -4.5D-03, -1.9D-01, -4.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.084557 1 Li s 102 -52.126791 6 Li s - 10 10.703398 1 Li s 98 -10.628685 6 Li s - 15 6.064007 1 Li px 17 5.992835 1 Li pz - 103 5.935342 6 Li px 105 5.825993 6 Li pz - 104 -4.154856 6 Li py 6 -3.885067 1 Li s + 14 52.434632 1 Li s 102 -52.480415 6 Li s + 10 10.696228 1 Li s 98 -10.621944 6 Li s + 15 6.107129 1 Li px 17 6.034898 1 Li pz + 103 5.977966 6 Li px 105 5.867364 6 Li pz + 104 -4.181647 6 Li py 6 -3.882405 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.065761D-01 - MO Center= -2.0D-03, 2.5D-01, 1.0D-03, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.067034D-01 + MO Center= -2.2D-03, 2.5D-01, 1.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.123523 5 Li s 127 7.151289 7 Li s - 102 -6.794741 6 Li s 131 5.878484 7 Li s - 73 5.810037 5 Li s 14 -5.242990 1 Li s - 98 -3.601744 6 Li s 10 -3.348923 1 Li s - 123 -2.525529 7 Li s 65 -2.509935 5 Li s + 69 7.167283 5 Li s 127 7.196478 7 Li s + 102 -6.760339 6 Li s 131 5.822475 7 Li s + 73 5.780609 5 Li s 14 -5.194048 1 Li s + 98 -3.621841 6 Li s 10 -3.369522 1 Li s + 123 -2.521354 7 Li s 65 -2.505481 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.353971D-01 - MO Center= -4.2D-03, -5.4D-01, -7.5D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.355188D-01 + MO Center= -4.3D-03, -5.5D-01, -7.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.227346 6 Li s 10 6.032279 1 Li s - 69 -4.964578 5 Li s 127 -4.981911 7 Li s - 102 3.381789 6 Li s 14 3.325567 1 Li s - 73 -3.248627 5 Li s 131 -3.249378 7 Li s - 100 2.597802 6 Li py 12 2.432301 1 Li py + 98 6.243598 6 Li s 10 6.048515 1 Li s + 69 -4.973718 5 Li s 127 -4.991641 7 Li s + 102 3.313898 6 Li s 14 3.256144 1 Li s + 73 -3.187435 5 Li s 131 -3.175115 7 Li s + 100 2.603302 6 Li py 12 2.437552 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.515429D-01 + Vector 62 Occ=0.000000D+00 E= 1.515460D-01 MO Center= 8.5D-03, 6.3D-01, 6.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.681639 5 Li dxy 145 -0.675735 7 Li dyz - 142 -0.635682 7 Li dxy 87 0.620976 5 Li dyz - 88 0.563283 5 Li dzz 141 -0.560432 7 Li dxx - 83 -0.530168 5 Li dxx 146 0.524892 7 Li dzz - 128 -0.209084 7 Li px 72 0.205010 5 Li pz + 84 0.681667 5 Li dxy 145 -0.675762 7 Li dyz + 142 -0.635715 7 Li dxy 87 0.621012 5 Li dyz + 88 0.563236 5 Li dzz 141 -0.560385 7 Li dxx + 83 -0.530117 5 Li dxx 146 0.524841 7 Li dzz + 128 -0.209536 7 Li px 72 0.205463 5 Li pz - Vector 63 Occ=0.000000D+00 E= 1.720509D-01 + Vector 63 Occ=0.000000D+00 E= 1.720583D-01 MO Center= -1.2D-01, -5.5D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.556082 6 Li s 14 10.817078 1 Li s - 42 2.082694 3 H s 95 -1.903820 6 Li px - 97 -1.904184 6 Li pz 149 -1.868887 8 H s - 94 1.839718 6 Li s 7 -1.780839 1 Li px - 9 -1.752892 1 Li pz 6 -1.717536 1 Li s + 102 -11.624057 6 Li s 14 10.876902 1 Li s + 42 2.082642 3 H s 95 -1.903641 6 Li px + 97 -1.903978 6 Li pz 149 -1.868798 8 H s + 94 1.839081 6 Li s 7 -1.780581 1 Li px + 9 -1.752684 1 Li pz 6 -1.716814 1 Li s - Vector 64 Occ=0.000000D+00 E= 1.749964D-01 - MO Center= -8.9D-03, -3.4D-01, -8.6D-03, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.750085D-01 + MO Center= -8.8D-03, -3.4D-01, -8.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.893495 1 Li pz 7 0.864650 1 Li px - 95 -0.785311 6 Li px 97 0.773958 6 Li pz - 84 -0.665559 5 Li dxy 145 0.657983 7 Li dyz - 28 0.592399 1 Li dyz 25 -0.580090 1 Li dxy - 142 0.526499 7 Li dxy 87 -0.509276 5 Li dyz + 9 -0.893675 1 Li pz 7 0.864951 1 Li px + 95 -0.785221 6 Li px 97 0.773974 6 Li pz + 84 -0.665502 5 Li dxy 145 0.657887 7 Li dyz + 28 0.592376 1 Li dyz 25 -0.580051 1 Li dxy + 142 0.526269 7 Li dxy 87 -0.509074 5 Li dyz - Vector 65 Occ=0.000000D+00 E= 1.755531D-01 - MO Center= -9.7D-03, 3.3D-01, -8.0D-03, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.755619D-01 + MO Center= -9.8D-03, 3.3D-01, -8.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.715749 2 H s 53 -1.724314 4 H s - 73 -1.356490 5 Li s 131 1.338930 7 Li s - 127 0.826043 7 Li s 69 -0.775575 5 Li s - 144 -0.756645 7 Li dyy 86 0.751404 5 Li dyy - 142 -0.657173 7 Li dxy 87 0.648362 5 Li dyz + 33 1.713048 2 H s 53 -1.721437 4 H s + 73 -1.354889 5 Li s 131 1.333593 7 Li s + 127 0.823131 7 Li s 69 -0.773031 5 Li s + 144 -0.756749 7 Li dyy 86 0.751535 5 Li dyy + 142 -0.656875 7 Li dxy 87 0.648090 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.849486D-01 + Vector 66 Occ=0.000000D+00 E= 1.849658D-01 MO Center= 1.2D-01, -5.0D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.852122 1 Li s 10 -3.093671 1 Li s - 32 3.087633 2 H s 52 3.071751 4 H s - 98 -2.835724 6 Li s 131 -2.721933 7 Li s - 73 -2.696809 5 Li s 69 2.417983 5 Li s - 127 2.379469 7 Li s 102 1.687436 6 Li s + 14 3.896849 1 Li s 10 -3.095981 1 Li s + 32 3.088020 2 H s 52 3.072048 4 H s + 98 -2.838703 6 Li s 131 -2.757544 7 Li s + 73 -2.738930 5 Li s 69 2.419091 5 Li s + 127 2.380163 7 Li s 102 1.721276 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.908803D-01 + Vector 67 Occ=0.000000D+00 E= 1.909000D-01 MO Center= 1.9D-02, 1.5D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.261476 7 Li s 69 3.229158 5 Li s - 33 -2.166304 2 H s 53 2.165872 4 H s - 73 1.753214 5 Li s 131 -1.735890 7 Li s - 52 -1.139649 4 H s 32 1.101291 2 H s - 130 1.090928 7 Li pz 70 -1.063183 5 Li px + 127 -3.262597 7 Li s 69 3.230439 5 Li s + 33 -2.166028 2 H s 53 2.165456 4 H s + 73 1.733354 5 Li s 131 -1.711734 7 Li s + 52 -1.138977 4 H s 32 1.100447 2 H s + 130 1.091336 7 Li pz 70 -1.063576 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.113346D-01 + Vector 68 Occ=0.000000D+00 E= 2.113567D-01 MO Center= 7.9D-03, 4.6D-01, 9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.720593 5 Li s 127 -4.690529 7 Li s - 32 1.554614 2 H s 52 -1.552224 4 H s - 72 1.550552 5 Li pz 130 1.557744 7 Li pz - 70 -1.533041 5 Li px 128 -1.522964 7 Li px - 85 -1.442178 5 Li dxz 143 1.430029 7 Li dxz + 69 4.723572 5 Li s 127 -4.692988 7 Li s + 32 1.554925 2 H s 52 -1.552497 4 H s + 72 1.551587 5 Li pz 130 1.558740 7 Li pz + 70 -1.534057 5 Li px 128 -1.523940 7 Li px + 85 -1.442430 5 Li dxz 143 1.430157 7 Li dxz - Vector 69 Occ=0.000000D+00 E= 2.167984D-01 - MO Center= -8.2D-03, -2.4D-01, -5.3D-03, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.168325D-01 + MO Center= -8.3D-03, -2.4D-01, -5.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.585627 1 Li s 131 -7.506657 7 Li s - 73 -7.440699 5 Li s 102 7.032850 6 Li s - 127 6.485669 7 Li s 69 6.448817 5 Li s - 123 4.124604 7 Li s 10 -4.096698 1 Li s - 65 4.097205 5 Li s 98 -3.986153 6 Li s + 14 7.593905 1 Li s 131 -7.508244 7 Li s + 73 -7.454765 5 Li s 102 7.040137 6 Li s + 127 6.482521 7 Li s 69 6.445255 5 Li s + 123 4.121874 7 Li s 10 -4.092958 1 Li s + 65 4.093838 5 Li s 98 -3.982693 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.282843D-01 + Vector 70 Occ=0.000000D+00 E= 2.283464D-01 MO Center= -1.5D-02, -7.6D-01, -1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.847617 1 Li s 102 -28.879117 6 Li s - 6 -7.274106 1 Li s 94 7.291479 6 Li s - 7 -5.611895 1 Li px 95 -5.574733 6 Li px - 9 -5.531876 1 Li pz 97 -5.464360 6 Li pz - 15 3.193288 1 Li px 17 3.149912 1 Li pz + 14 28.905208 1 Li s 102 -28.936793 6 Li s + 6 -7.273092 1 Li s 94 7.290319 6 Li s + 7 -5.611066 1 Li px 95 -5.573785 6 Li px + 9 -5.531091 1 Li pz 97 -5.463461 6 Li pz + 15 3.199459 1 Li px 17 3.155907 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.406225D-01 + Vector 71 Occ=0.000000D+00 E= 2.406404D-01 MO Center= -1.2D-02, -5.1D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.002604 6 Li dxx 117 -1.001553 6 Li dzz - 24 0.996546 1 Li dxx 29 -0.989875 1 Li dzz - 146 -0.427429 7 Li dzz 88 -0.418638 5 Li dzz - 83 0.393812 5 Li dxx 141 0.385473 7 Li dxx - 28 0.381463 1 Li dyz 25 -0.369755 1 Li dxy + 112 1.002526 6 Li dxx 117 -1.001482 6 Li dzz + 24 0.996484 1 Li dxx 29 -0.989792 1 Li dzz + 146 -0.427579 7 Li dzz 88 -0.418785 5 Li dzz + 83 0.393944 5 Li dxx 141 0.385607 7 Li dxx + 28 0.381409 1 Li dyz 25 -0.369706 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.434822D-01 - MO Center= -1.7D-02, 5.5D-02, -1.4D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.434983D-01 + MO Center= -1.7D-02, 5.4D-02, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.378890 5 Li s 127 -3.389680 7 Li s - 14 3.142920 1 Li s 102 2.956196 6 Li s - 131 -2.914118 7 Li s 73 -2.875387 5 Li s - 33 1.642008 2 H s 53 1.646043 4 H s - 32 1.441564 2 H s 52 1.442700 4 H s + 69 -3.379961 5 Li s 127 -3.390674 7 Li s + 14 3.136668 1 Li s 102 2.951943 6 Li s + 131 -2.907179 7 Li s 73 -2.871866 5 Li s + 33 1.643086 2 H s 53 1.646947 4 H s + 32 1.441860 2 H s 52 1.442988 4 H s - Vector 73 Occ=0.000000D+00 E= 2.584303D-01 - MO Center= 7.3D-03, 2.7D-01, 1.7D-02, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.584757D-01 + MO Center= 7.0D-03, 2.7D-01, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.612211 1 Li s 131 -8.631158 7 Li s - 73 -8.466942 5 Li s 102 8.110113 6 Li s - 123 4.421231 7 Li s 65 4.376214 5 Li s - 96 -3.845485 6 Li py 8 -3.789370 1 Li py - 126 -3.705195 7 Li pz 66 -3.604015 5 Li px + 14 8.638981 1 Li s 131 -8.652635 7 Li s + 73 -8.496589 5 Li s 102 8.134515 6 Li s + 123 4.426331 7 Li s 65 4.379475 5 Li s + 96 -3.848590 6 Li py 8 -3.792345 1 Li py + 126 -3.709353 7 Li pz 66 -3.606929 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.663280D-01 + Vector 74 Occ=0.000000D+00 E= 2.663382D-01 MO Center= -1.3D-02, 2.6D-01, -8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.495767 1 Li s 102 -15.382803 6 Li s - 94 3.318793 6 Li s 6 -3.293665 1 Li s - 7 -2.911240 1 Li px 9 -2.869025 1 Li pz - 95 -2.866750 6 Li px 97 -2.816427 6 Li pz - 43 -2.548225 3 H s 150 2.341135 8 H s + 14 15.548687 1 Li s 102 -15.434824 6 Li s + 94 3.321288 6 Li s 6 -3.296608 1 Li s + 7 -2.913366 1 Li px 9 -2.871175 1 Li pz + 95 -2.868626 6 Li px 97 -2.818323 6 Li pz + 43 -2.547713 3 H s 150 2.340548 8 H s - Vector 75 Occ=0.000000D+00 E= 2.835165D-01 + Vector 75 Occ=0.000000D+00 E= 2.835406D-01 MO Center= -1.3D-02, -4.7D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.659292 6 Li s 14 20.048692 1 Li s - 98 8.631273 6 Li s 10 -8.427745 1 Li s - 94 4.239430 6 Li s 6 -4.193559 1 Li s - 95 -3.552962 6 Li px 7 -3.513679 1 Li px - 9 -3.443032 1 Li pz 97 -3.456796 6 Li pz + 102 -20.773363 6 Li s 14 20.159995 1 Li s + 98 8.630368 6 Li s 10 -8.427038 1 Li s + 94 4.242957 6 Li s 6 -4.196801 1 Li s + 95 -3.556130 6 Li px 7 -3.516741 1 Li px + 9 -3.445734 1 Li pz 97 -3.459582 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.885534D-01 - MO Center= 5.2D-03, 9.1D-02, -5.9D-03, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 2.885867D-01 + MO Center= 5.5D-03, 9.0D-02, -6.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.368976 5 Li s 131 -15.401324 7 Li s - 67 4.071128 5 Li py 125 -4.049699 7 Li py - 65 -3.766072 5 Li s 123 3.739136 7 Li s - 126 -2.521076 7 Li pz 66 2.483183 5 Li px - 68 -2.396548 5 Li pz 124 2.350469 7 Li px + 73 15.401124 5 Li s 131 -15.412864 7 Li s + 67 4.070878 5 Li py 125 -4.048655 7 Li py + 65 -3.765341 5 Li s 123 3.735998 7 Li s + 126 -2.518756 7 Li pz 66 2.482887 5 Li px + 68 -2.396307 5 Li pz 124 2.348163 7 Li px - Vector 77 Occ=0.000000D+00 E= 3.083868D-01 + Vector 77 Occ=0.000000D+00 E= 3.084042D-01 MO Center= -8.0D-03, -1.6D-01, -5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.727555 7 Li s 73 9.678624 5 Li s - 32 4.924197 2 H s 52 -4.907715 4 H s - 97 -2.794400 6 Li pz 9 -2.778842 1 Li pz - 95 2.743107 6 Li px 7 2.712279 1 Li px - 126 -1.776045 7 Li pz 66 1.754324 5 Li px + 73 9.707749 5 Li s 131 -9.746701 7 Li s + 32 4.922846 2 H s 52 -4.906051 4 H s + 97 -2.796185 6 Li pz 9 -2.780676 1 Li pz + 95 2.744857 6 Li px 7 2.713935 1 Li px + 126 -1.777886 7 Li pz 66 1.756840 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.159168D-01 - MO Center= 2.8D-02, 5.0D-01, 2.0D-02, r^2= 9.6D+00 + Vector 78 Occ=0.000000D+00 E= 3.159377D-01 + MO Center= 2.8D-02, 5.0D-01, 1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.407801 5 Li s 127 5.425873 7 Li s - 43 -4.449656 3 H s 150 -4.254723 8 H s - 14 4.174361 1 Li s 73 -3.963031 5 Li s - 131 -3.818640 7 Li s 102 3.679570 6 Li s - 10 -2.325850 1 Li s 42 1.908042 3 H s + 69 5.408161 5 Li s 127 5.425901 7 Li s + 43 -4.450829 3 H s 150 -4.255698 8 H s + 14 4.181418 1 Li s 73 -3.973309 5 Li s + 131 -3.817614 7 Li s 102 3.681690 6 Li s + 10 -2.324921 1 Li s 42 1.904820 3 H s - Vector 79 Occ=0.000000D+00 E= 3.419373D-01 + Vector 79 Occ=0.000000D+00 E= 3.419501D-01 MO Center= 1.9D-02, 3.6D-01, -1.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.427738 5 Li s 127 -2.358231 7 Li s - 123 -1.937642 7 Li s 65 1.916585 5 Li s - 67 -1.214553 5 Li py 88 -1.207549 5 Li dzz - 141 1.197391 7 Li dxx 83 -1.135984 5 Li dxx - 146 1.138481 7 Li dzz 125 1.100897 7 Li py + 69 2.428741 5 Li s 127 -2.358945 7 Li s + 123 -1.937738 7 Li s 65 1.916892 5 Li s + 67 -1.215405 5 Li py 88 -1.207258 5 Li dzz + 141 1.197152 7 Li dxx 83 -1.135685 5 Li dxx + 146 1.138217 7 Li dzz 125 1.102260 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.462996D-01 + Vector 80 Occ=0.000000D+00 E= 3.463203D-01 MO Center= -1.8D-02, 2.4D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.470054 1 Li s 102 7.374274 6 Li s - 73 -7.262734 5 Li s 131 -7.195192 7 Li s - 10 -2.955920 1 Li s 98 -2.925971 6 Li s - 33 2.745341 2 H s 53 2.752629 4 H s - 42 2.626855 3 H s 149 2.462698 8 H s + 14 7.488835 1 Li s 102 7.393630 6 Li s + 73 -7.286558 5 Li s 131 -7.209823 7 Li s + 10 -2.957937 1 Li s 98 -2.927450 6 Li s + 33 2.744403 2 H s 53 2.751516 4 H s + 42 2.622523 3 H s 149 2.458209 8 H s - Vector 81 Occ=0.000000D+00 E= 3.579451D-01 + Vector 81 Occ=0.000000D+00 E= 3.579789D-01 MO Center= 2.4D-02, 7.4D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.106560 1 Li s 102 5.819773 6 Li s - 73 -5.780079 5 Li s 131 -5.634518 7 Li s - 149 4.377066 8 H s 42 3.673503 3 H s - 125 -2.966235 7 Li py 67 -2.920567 5 Li py - 127 -2.828065 7 Li s 69 -2.775266 5 Li s + 14 6.144879 1 Li s 102 5.854241 6 Li s + 73 -5.819811 5 Li s 131 -5.666639 7 Li s + 149 4.384645 8 H s 42 3.676886 3 H s + 125 -2.969665 7 Li py 67 -2.925016 5 Li py + 127 -2.824210 7 Li s 69 -2.772009 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.621246D-01 - MO Center= 1.5D-02, 5.6D-01, 2.7D-03, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.621365D-01 + MO Center= 1.5D-02, 5.6D-01, 2.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.288448 6 Li s 150 3.888673 8 H s - 98 3.604727 6 Li s 10 -3.426273 1 Li s - 8 -3.295330 1 Li py 43 -3.283265 3 H s - 42 3.083685 3 H s 96 3.082487 6 Li py - 14 -2.949703 1 Li s 149 -2.303538 8 H s + 102 4.314584 6 Li s 150 3.889298 8 H s + 98 3.603972 6 Li s 10 -3.426140 1 Li s + 8 -3.295385 1 Li py 43 -3.282680 3 H s + 42 3.086450 3 H s 96 3.081537 6 Li py + 14 -2.962090 1 Li s 149 -2.300214 8 H s - Vector 83 Occ=0.000000D+00 E= 3.662579D-01 + Vector 83 Occ=0.000000D+00 E= 3.662602D-01 MO Center= 2.4D-02, 5.1D-01, -5.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.102960 1 Li s 102 -8.246285 6 Li s - 98 -5.945109 6 Li s 10 5.830780 1 Li s - 149 -3.774965 8 H s 42 3.699471 3 H s - 150 2.067924 8 H s 43 -1.819152 3 H s - 11 1.595257 1 Li px 13 1.556357 1 Li pz + 14 9.113047 1 Li s 102 -8.250664 6 Li s + 98 -5.945405 6 Li s 10 5.831011 1 Li s + 149 -3.774374 8 H s 42 3.702097 3 H s + 150 2.069027 8 H s 43 -1.820033 3 H s + 11 1.595434 1 Li px 13 1.556396 1 Li pz - Vector 84 Occ=0.000000D+00 E= 3.680238D-01 - MO Center= -6.3D-04, 3.8D-02, -3.0D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.680535D-01 + MO Center= -9.4D-04, 3.9D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.358192 7 Li s 73 7.128781 5 Li s - 52 -3.202233 4 H s 32 3.179001 2 H s - 69 -2.528851 5 Li s 127 2.455748 7 Li s - 65 -1.621284 5 Li s 123 1.569914 7 Li s - 133 1.488526 7 Li py 75 -1.469420 5 Li py + 131 -7.382272 7 Li s 73 7.162203 5 Li s + 52 -3.201823 4 H s 32 3.179824 2 H s + 69 -2.529399 5 Li s 127 2.457024 7 Li s + 65 -1.621243 5 Li s 123 1.569340 7 Li s + 133 1.493793 7 Li py 75 -1.476091 5 Li py - Vector 85 Occ=0.000000D+00 E= 3.717007D-01 + Vector 85 Occ=0.000000D+00 E= 3.717258D-01 MO Center= -4.6D-03, -3.8D-01, -9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.813963 6 Li s 73 -3.701674 5 Li s - 131 -3.506463 7 Li s 6 -3.472586 1 Li s - 94 -3.366703 6 Li s 14 3.219548 1 Li s - 42 -2.629023 3 H s 149 -1.906390 8 H s - 53 -1.744559 4 H s 33 -1.704925 2 H s + 102 4.835284 6 Li s 73 -3.728039 5 Li s + 131 -3.524531 7 Li s 6 -3.473041 1 Li s + 94 -3.367816 6 Li s 14 3.243662 1 Li s + 42 -2.626013 3 H s 149 -1.905417 8 H s + 53 -1.743398 4 H s 33 -1.702986 2 H s - Vector 86 Occ=0.000000D+00 E= 3.737774D-01 + Vector 86 Occ=0.000000D+00 E= 3.738095D-01 MO Center= -2.0D-02, -4.9D-01, 2.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.110460 6 Li px 13 1.096350 1 Li pz - 101 -1.037753 6 Li pz 11 -1.007566 1 Li px - 105 0.955735 6 Li pz 103 -0.911850 6 Li px - 15 0.879249 1 Li px 17 -0.866466 1 Li pz - 9 -0.822634 1 Li pz 95 -0.783842 6 Li px + 99 1.108849 6 Li px 13 1.094586 1 Li pz + 101 -1.036236 6 Li pz 11 -1.005947 1 Li px + 105 0.958267 6 Li pz 103 -0.914392 6 Li px + 15 0.881421 1 Li px 17 -0.868817 1 Li pz + 9 -0.813255 1 Li pz 95 -0.774708 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.795876D-01 - MO Center= -1.2D-02, 4.9D-01, 8.6D-03, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.796053D-01 + MO Center= -1.2D-02, 5.0D-01, 8.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.841921 1 Li pz 7 2.818671 1 Li px - 97 2.820500 6 Li pz 95 -2.739047 6 Li px - 124 -2.438523 7 Li px 126 -2.438519 7 Li pz - 66 2.423708 5 Li px 68 2.374921 5 Li pz - 116 2.164613 6 Li dyz 113 -2.132609 6 Li dxy + 9 -2.844568 1 Li pz 7 2.821161 1 Li px + 97 2.823010 6 Li pz 95 -2.741648 6 Li px + 124 -2.439902 7 Li px 126 -2.439915 7 Li pz + 66 2.425287 5 Li px 68 2.376352 5 Li pz + 116 2.163770 6 Li dyz 113 -2.131670 6 Li dxy - Vector 88 Occ=0.000000D+00 E= 3.942409D-01 + Vector 88 Occ=0.000000D+00 E= 3.942644D-01 MO Center= -3.6D-03, -2.2D-01, -4.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.806184 4 H s 33 2.784887 2 H s - 52 2.489785 4 H s 32 -2.469193 2 H s - 127 2.223836 7 Li s 69 -2.096132 5 Li s - 97 1.761665 6 Li pz 9 1.709426 1 Li pz - 95 -1.712485 6 Li px 7 -1.673313 1 Li px + 53 -2.806522 4 H s 33 2.785249 2 H s + 52 2.489988 4 H s 32 -2.469415 2 H s + 127 2.226253 7 Li s 69 -2.098460 5 Li s + 97 1.761689 6 Li pz 9 1.709478 1 Li pz + 95 -1.712516 6 Li px 7 -1.673388 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.960631D-01 + Vector 89 Occ=0.000000D+00 E= 3.960887D-01 MO Center= 3.5D-02, 4.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.345877 1 Li s 102 -11.148450 6 Li s - 149 2.799346 8 H s 42 -2.777990 3 H s - 15 1.897452 1 Li px 103 1.889707 6 Li px - 17 1.870124 1 Li pz 105 1.857675 6 Li pz - 8 -1.715854 1 Li py 96 1.662426 6 Li py + 14 11.359520 1 Li s 102 -11.161508 6 Li s + 149 2.797902 8 H s 42 -2.776407 3 H s + 15 1.900959 1 Li px 103 1.893234 6 Li px + 17 1.873532 1 Li pz 105 1.861094 6 Li pz + 8 -1.716545 1 Li py 96 1.663239 6 Li py - Vector 90 Occ=0.000000D+00 E= 4.034885D-01 + Vector 90 Occ=0.000000D+00 E= 4.034975D-01 MO Center= -2.0D-02, 2.1D-01, -1.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.501367 5 Li s 127 9.514443 7 Li s - 10 -5.558977 1 Li s 43 -5.318835 3 H s - 98 -5.207365 6 Li s 150 -4.833651 8 H s - 65 2.308965 5 Li s 123 2.308676 7 Li s - 130 -2.044141 7 Li pz 102 2.022342 6 Li s + 69 9.503964 5 Li s 127 9.516871 7 Li s + 10 -5.560637 1 Li s 43 -5.319744 3 H s + 98 -5.209074 6 Li s 150 -4.834525 8 H s + 65 2.308879 5 Li s 123 2.308430 7 Li s + 130 -2.044827 7 Li pz 102 2.033414 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.177455D-01 - MO Center= -7.2D-03, -9.4D-01, -9.3D-03, r^2= 9.8D+00 + Vector 91 Occ=0.000000D+00 E= 4.177592D-01 + MO Center= -7.3D-03, -9.4D-01, -9.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.627466 1 Li s 98 -4.534930 6 Li s - 102 -4.547977 6 Li s 10 4.175799 1 Li s - 115 1.943615 6 Li dyy 27 -1.928791 1 Li dyy - 112 1.874659 6 Li dxx 117 1.877774 6 Li dzz - 29 -1.843628 1 Li dzz 24 -1.826157 1 Li dxx + 14 4.639503 1 Li s 102 -4.559008 6 Li s + 98 -4.535405 6 Li s 10 4.176184 1 Li s + 115 1.943863 6 Li dyy 27 -1.929138 1 Li dyy + 112 1.874877 6 Li dxx 117 1.877981 6 Li dzz + 29 -1.843907 1 Li dzz 24 -1.826442 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.267279D-01 + Vector 92 Occ=0.000000D+00 E= 4.267496D-01 MO Center= -2.7D-02, -6.3D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.930188 5 Li s 127 4.951251 7 Li s - 42 2.878634 3 H s 10 -2.692000 1 Li s - 98 -2.639170 6 Li s 149 2.541810 8 H s - 83 -1.830478 5 Li dxx 146 -1.837624 7 Li dzz - 88 -1.784939 5 Li dzz 141 -1.770517 7 Li dxx + 69 4.935732 5 Li s 127 4.956768 7 Li s + 42 2.878969 3 H s 10 -2.695295 1 Li s + 98 -2.642758 6 Li s 149 2.542115 8 H s + 83 -1.830454 5 Li dxx 146 -1.837608 7 Li dzz + 88 -1.784956 5 Li dzz 141 -1.770543 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.422467D-01 + Vector 93 Occ=0.000000D+00 E= 4.422563D-01 MO Center= -2.2D-02, -7.2D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.564488 6 Li s 73 -4.356663 5 Li s - 131 -4.364733 7 Li s 14 4.323952 1 Li s - 33 3.884274 2 H s 53 3.872693 4 H s - 32 -2.827971 2 H s 52 -2.822534 4 H s - 10 -2.180141 1 Li s 67 2.050178 5 Li py + 102 4.582538 6 Li s 73 -4.376626 5 Li s + 131 -4.380707 7 Li s 14 4.342255 1 Li s + 33 3.884948 2 H s 53 3.873458 4 H s + 32 -2.828160 2 H s 52 -2.822709 4 H s + 10 -2.183052 1 Li s 67 2.049223 5 Li py - Vector 94 Occ=0.000000D+00 E= 4.519985D-01 + Vector 94 Occ=0.000000D+00 E= 4.520045D-01 MO Center= -1.1D-01, -4.7D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 2.731180 5 Li py 125 -2.708160 7 Li py - 7 2.578235 1 Li px 9 -2.587540 1 Li pz - 126 -2.529781 7 Li pz 66 2.470839 5 Li px - 33 2.173604 2 H s 53 -2.168892 4 H s - 146 2.121248 7 Li dzz 83 -2.090304 5 Li dxx + 67 2.731898 5 Li py 125 -2.708745 7 Li py + 7 2.576489 1 Li px 9 -2.585774 1 Li pz + 126 -2.529273 7 Li pz 66 2.470350 5 Li px + 33 2.174587 2 H s 53 -2.169319 4 H s + 146 2.121284 7 Li dzz 68 -2.080365 5 Li pz - Vector 95 Occ=0.000000D+00 E= 4.535012D-01 + Vector 95 Occ=0.000000D+00 E= 4.535129D-01 MO Center= 7.0D-02, -4.9D-01, 1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -3.160634 6 Li pz 95 2.992726 6 Li px - 7 -2.287088 1 Li px 9 2.199394 1 Li pz - 113 1.849534 6 Li dxy 116 -1.808326 6 Li dyz - 112 -1.545097 6 Li dxx 117 1.513892 6 Li dzz - 124 1.360701 7 Li px 142 -1.308593 7 Li dxy + 97 -3.159933 6 Li pz 95 2.991548 6 Li px + 7 -2.289585 1 Li px 9 2.201464 1 Li pz + 113 1.848467 6 Li dxy 116 -1.806954 6 Li dyz + 112 -1.544551 6 Li dxx 117 1.513339 6 Li dzz + 124 1.359306 7 Li px 142 -1.307844 7 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.550222D-01 - MO Center= -1.7D-03, -7.3D-01, -3.6D-02, r^2= 7.1D+00 + Vector 96 Occ=0.000000D+00 E= 4.550289D-01 + MO Center= -1.6D-03, -7.3D-01, -3.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.429338 1 Li s 102 -6.386974 6 Li s - 98 -3.505291 6 Li s 10 3.459560 1 Li s - 6 3.343597 1 Li s 94 -3.349682 6 Li s - 114 -2.667647 6 Li dxz 26 2.580241 1 Li dxz - 8 -2.285046 1 Li py 96 2.207956 6 Li py + 14 6.427031 1 Li s 102 -6.384188 6 Li s + 98 -3.505333 6 Li s 10 3.459531 1 Li s + 6 3.343422 1 Li s 94 -3.349535 6 Li s + 114 -2.667843 6 Li dxz 26 2.580466 1 Li dxz + 8 -2.285239 1 Li py 96 2.208074 6 Li py - Vector 97 Occ=0.000000D+00 E= 5.358419D-01 + Vector 97 Occ=0.000000D+00 E= 5.358631D-01 MO Center= 1.0D-02, 3.6D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.210333 6 Li s 73 -4.103019 5 Li s - 131 -4.118221 7 Li s 68 4.048279 5 Li pz - 126 -4.043264 7 Li pz 124 4.000768 7 Li px - 66 -3.956616 5 Li px 96 -3.771595 6 Li py - 8 -3.297590 1 Li py 14 2.904320 1 Li s + 102 5.208111 6 Li s 73 -4.100975 5 Li s + 131 -4.113887 7 Li s 68 4.048281 5 Li pz + 126 -4.043228 7 Li pz 124 4.000757 7 Li px + 66 -3.956591 5 Li px 96 -3.771890 6 Li py + 8 -3.297733 1 Li py 14 2.900056 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.702544D-01 + MO Center= -9.6D-03, -5.9D-01, -1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.867347 1 Li s 102 -20.244236 6 Li s + 7 -6.312305 1 Li px 9 -6.227626 1 Li pz + 95 -5.984121 6 Li px 97 -5.875248 6 Li pz + 6 -4.331351 1 Li s 94 4.079949 6 Li s + 26 -3.495706 1 Li dxz 24 -3.368322 1 Li dxx + + Vector 99 Occ=0.000000D+00 E= 6.189992D-01 + MO Center= 3.3D-03, 1.5D-01, 5.3D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.641425 1 Li s 102 6.540633 6 Li s + 73 -6.497353 5 Li s 131 -6.526627 7 Li s + 65 4.121757 5 Li s 123 4.136268 7 Li s + 42 -3.842115 3 H s 126 -3.734215 7 Li pz + 149 -3.705069 8 H s 66 -3.657242 5 Li px + + Vector 100 Occ=0.000000D+00 E= 6.582790D-01 + MO Center= 1.5D-03, 1.3D-01, -5.4D-04, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.878912 5 Li s 131 -7.902343 7 Li s + 126 -2.645853 7 Li pz 66 2.596211 5 Li px + 68 -2.550676 5 Li pz 67 2.507017 5 Li py + 124 2.515852 7 Li px 125 -2.489532 7 Li py + 86 -1.971289 5 Li dyy 144 1.962915 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.647413D-01 + MO Center= 5.4D-02, 9.9D-01, 5.9D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.052005 7 Li s 69 2.033031 5 Li s + 43 -1.705905 3 H s 150 -1.527973 8 H s + 98 -1.419080 6 Li s 10 -1.187484 1 Li s + 66 -1.146156 5 Li px 126 -1.099343 7 Li pz + 6 -1.085244 1 Li s 68 1.070356 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 7.693802D-01 + MO Center= 4.8D-02, 9.4D-01, 9.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.884980 7 Li s 73 2.829020 5 Li s + 125 -1.952542 7 Li py 67 1.903027 5 Li py + 144 1.787432 7 Li dyy 86 -1.731056 5 Li dyy + 32 -1.708756 2 H s 52 1.658973 4 H s + 123 -1.186965 7 Li s 145 1.179474 7 Li dyz + + Vector 103 Occ=0.000000D+00 E= 7.841771D-01 + MO Center= -3.7D-02, -8.4D-01, 5.8D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.998153 1 Li s 98 -2.948603 6 Li s + 94 2.189317 6 Li s 6 -2.039222 1 Li s + 115 -1.192420 6 Li dyy 27 1.115866 1 Li dyy + 8 1.037555 1 Li py 96 -1.008303 6 Li py + 150 0.976644 8 H s 149 0.946138 8 H s + + Vector 104 Occ=0.000000D+00 E= 7.851006D-01 + MO Center= 1.0D-02, 9.0D-01, -3.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.003882 6 Li pz 95 0.976484 6 Li px + 9 0.726396 1 Li pz 7 -0.722679 1 Li px + 124 0.682711 7 Li px 141 0.675515 7 Li dxx + 88 -0.670301 5 Li dzz 68 -0.665028 5 Li pz + 49 0.651780 3 H pz 47 -0.647366 3 H px + + Vector 105 Occ=0.000000D+00 E= 8.103351D-01 + MO Center= -3.4D-02, -7.4D-01, -4.4D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.010595 2 H s 52 -2.996725 4 H s + 65 -2.407241 5 Li s 123 2.401050 7 Li s + 69 1.420587 5 Li s 127 -1.419151 7 Li s + 9 -1.129663 1 Li pz 7 1.116760 1 Li px + 24 1.077881 1 Li dxx 29 -1.069645 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.303545D-01 + MO Center= -2.7D-03, -6.4D-01, -4.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.251551 1 Li pz 97 1.247846 6 Li pz + 7 1.233751 1 Li px 95 -1.228051 6 Li px + 112 1.071145 6 Li dxx 117 -1.070240 6 Li dzz + 24 1.052704 1 Li dxx 29 -1.051918 1 Li dzz + 37 -0.603660 2 H px 59 0.594301 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.383715D-01 + MO Center= -5.8D-03, -1.9D-01, 4.3D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.729729 3 H s 149 2.707591 8 H s + 6 2.271978 1 Li s 94 2.090475 6 Li s + 102 2.048213 6 Li s 73 -1.425541 5 Li s + 131 -1.406310 7 Li s 127 -1.359856 7 Li s + 98 1.351319 6 Li s 69 -1.340023 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.941128D-01 + MO Center= 2.8D-02, -3.9D-01, 2.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.116168 1 Li s 102 3.786594 6 Li s + 94 3.517868 6 Li s 149 1.816094 8 H s + 115 -1.730235 6 Li dyy 27 -1.367782 1 Li dyy + 112 -1.312001 6 Li dxx 117 -1.307126 6 Li dzz + 73 -1.274506 5 Li s 42 1.263972 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.976033D-01 + MO Center= -7.1D-03, -4.1D-01, -7.9D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.438750 2 H s 52 -3.445659 4 H s + 65 1.784901 5 Li s 123 -1.785416 7 Li s + 67 -0.942127 5 Li py 125 0.941313 7 Li py + 53 0.874672 4 H s 33 -0.867428 2 H s + 73 -0.857960 5 Li s 131 0.857015 7 Li s + + Vector 110 Occ=0.000000D+00 E= 9.083727D-01 + MO Center= -1.2D-02, 9.7D-01, -6.1D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.619171 1 Li s 102 -17.263357 6 Li s + 7 -2.891177 1 Li px 9 -2.856663 1 Li pz + 95 -2.721218 6 Li px 97 -2.666729 6 Li pz + 42 2.571239 3 H s 94 2.573083 6 Li s + 96 2.535675 6 Li py 8 -2.382959 1 Li py + + Vector 111 Occ=0.000000D+00 E= 9.700018D-01 + MO Center= -1.2D-03, -4.3D-02, 3.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.448565 5 Li s 123 3.465584 7 Li s + 32 -2.324365 2 H s 52 -2.318909 4 H s + 69 -2.139155 5 Li s 127 -2.145850 7 Li s + 42 -1.773602 3 H s 149 -1.779333 8 H s + 43 1.618400 3 H s 150 1.540872 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.076191D+00 + MO Center= -2.4D-02, -8.3D-01, -2.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.287714 6 Li s 131 -2.100332 7 Li s + 73 -2.081018 5 Li s 14 1.920912 1 Li s + 65 -1.328053 5 Li s 123 -1.325930 7 Li s + 20 1.203243 1 Li dxz 108 1.207866 6 Li dxz + 114 -1.025864 6 Li dxz 10 -1.012066 1 Li s + + Vector 113 Occ=0.000000D+00 E= 1.104892D+00 + MO Center= 2.7D-02, 9.3D-01, 3.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.232906 1 Li s 102 -3.097161 6 Li s + 6 2.226816 1 Li s 94 -2.027778 6 Li s + 149 -1.667783 8 H s 42 1.579593 3 H s + 148 -0.977431 8 H s 41 0.969448 3 H s + 47 0.929658 3 H px 154 0.922303 8 H px + + Vector 114 Occ=0.000000D+00 E= 1.142454D+00 + MO Center= 7.6D-03, 4.2D-01, 1.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.803228 7 Li dxy 78 0.784326 5 Li dxy + 81 0.784856 5 Li dyz 139 -0.767630 7 Li dyz + 110 0.511032 6 Li dyz 107 -0.503478 6 Li dxy + 22 -0.496331 1 Li dyz 19 0.483090 1 Li dxy + 142 0.410656 7 Li dxy 84 -0.400364 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.158065D+00 + MO Center= 6.3D-03, -1.2D-01, -2.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.627339 6 Li s 6 4.526065 1 Li s + 65 -3.752254 5 Li s 123 -3.610255 7 Li s + 69 -3.215385 5 Li s 127 -3.168432 7 Li s + 98 2.864190 6 Li s 14 -2.839673 1 Li s + 10 2.817077 1 Li s 73 2.745541 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.165766D+00 + MO Center= 1.7D-02, 5.8D-01, 4.2D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.627609 6 Li s 14 6.513376 1 Li s + 98 -2.404760 6 Li s 10 2.370480 1 Li s + 6 1.776675 1 Li s 94 -1.703683 6 Li s + 115 1.278770 6 Li dyy 27 -1.251821 1 Li dyy + 150 0.993409 8 H s 43 -0.975118 3 H s + + Vector 117 Occ=0.000000D+00 E= 1.173068D+00 + MO Center= -2.5D-02, 2.6D-01, 3.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.706291 7 Li s 65 5.611956 5 Li s + 127 -2.309906 7 Li s 69 2.227324 5 Li s + 131 2.076761 7 Li s 73 -2.008390 5 Li s + 141 1.651867 7 Li dxx 146 1.627476 7 Li dzz + 83 -1.617998 5 Li dxx 88 -1.615947 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.213113D+00 + MO Center= -1.1D-02, -8.8D-01, -2.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.625198 1 Li s 102 -3.640740 6 Li s + 94 2.962477 6 Li s 6 -2.856746 1 Li s + 10 -2.275622 1 Li s 98 2.188002 6 Li s + 113 -1.082626 6 Li dxy 7 -1.062797 1 Li px + 9 -1.058149 1 Li pz 116 -1.059196 6 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.213634D+00 + MO Center= 1.2D-02, -3.8D-01, 9.2D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.821153 1 Li s 94 -4.754578 6 Li s + 98 -2.779039 6 Li s 10 2.540638 1 Li s + 102 2.270321 6 Li s 14 -2.122420 1 Li s + 96 -1.003998 6 Li py 97 0.961662 6 Li pz + 29 -0.955985 1 Li dzz 95 0.958145 6 Li px + + Vector 120 Occ=0.000000D+00 E= 1.224113D+00 + MO Center= -9.6D-03, 7.4D-01, -1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.008164 5 Li s 127 4.023387 7 Li s + 65 3.873051 5 Li s 123 3.885810 7 Li s + 43 -2.590885 3 H s 150 -2.420356 8 H s + 10 -1.592488 1 Li s 33 -1.509316 2 H s + 53 -1.510702 4 H s 14 1.331501 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.233572D+00 + MO Center= -8.3D-03, -5.9D-01, 8.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.231151 6 Li pz 9 -1.224040 1 Li pz + 95 -1.218445 6 Li px 7 1.190032 1 Li px + 116 1.187557 6 Li dyz 113 -1.165821 6 Li dxy + 28 -1.121735 1 Li dyz 25 1.105358 1 Li dxy + 110 -0.869590 6 Li dyz 107 0.860617 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.247487D+00 + MO Center= -4.6D-02, -5.4D-01, -4.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.553238 1 Li dxx 106 0.554747 6 Li dxx + 111 -0.555423 6 Li dzz 23 -0.546591 1 Li dzz + 22 0.417219 1 Li dyz 19 -0.401811 1 Li dxy + 7 0.360588 1 Li px 9 -0.355534 1 Li pz + 28 -0.340895 1 Li dyz 25 0.337343 1 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.253471D+00 + MO Center= 2.4D-02, 1.9D-03, -5.9D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.143143 1 Li s 94 2.129559 6 Li s + 65 -1.747688 5 Li s 123 -1.727797 7 Li s + 14 -1.344983 1 Li s 69 1.288574 5 Li s + 127 1.289655 7 Li s 73 1.203570 5 Li s + 131 1.182553 7 Li s 102 -1.091998 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.268772D+00 + MO Center= 3.9D-02, -2.7D-02, 3.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.443417 5 Li s 131 -2.432879 7 Li s + 123 -1.841830 7 Li s 65 1.819769 5 Li s + 85 1.552048 5 Li dxz 143 -1.557662 7 Li dxz + 32 -1.453600 2 H s 52 1.455760 4 H s + 126 -1.388645 7 Li pz 69 -1.375455 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.280140D+00 + MO Center= -6.1D-04, 4.0D-01, 3.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.396352 7 Li s 73 2.383265 5 Li s + 123 1.699545 7 Li s 65 -1.685093 5 Li s + 125 -1.285413 7 Li py 67 1.278013 5 Li py + 126 -1.025077 7 Li pz 68 -1.012604 5 Li pz + 66 1.000738 5 Li px 124 1.000310 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.299967D+00 + MO Center= -1.0D-02, 5.3D-01, -1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.560405 5 Li dzz 135 -0.556665 7 Li dxx + 77 -0.497799 5 Li dxx 140 0.491880 7 Li dzz + 7 0.437504 1 Li px 9 -0.420776 1 Li pz + 139 -0.398141 7 Li dyz 78 0.395488 5 Li dxy + 47 0.375309 3 H px 156 0.371646 8 H pz + + Vector 127 Occ=0.000000D+00 E= 1.323239D+00 + MO Center= -1.6D-02, -4.1D-01, -5.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.025174 1 Li s 94 -4.939414 6 Li s + 102 1.643864 6 Li s 14 -1.615011 1 Li s + 27 -1.587478 1 Li dyy 115 1.574719 6 Li dyy + 114 -1.503750 6 Li dxz 26 1.480286 1 Li dxz + 98 -1.399573 6 Li s 43 -1.350360 3 H s + + Vector 128 Occ=0.000000D+00 E= 1.350826D+00 + MO Center= -2.2D-02, -2.2D-01, -3.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.799273 6 Li s 131 -2.543260 7 Li s + 73 -2.528364 5 Li s 14 2.284825 1 Li s + 33 1.946920 2 H s 53 1.916808 4 H s + 32 -1.385284 2 H s 52 -1.355503 4 H s + 10 -1.045262 1 Li s 98 -0.891997 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.356954D+00 + MO Center= -9.7D-03, 2.0D-02, 1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.058989 7 Li s 73 0.987394 5 Li s + 53 0.851996 4 H s 33 -0.793472 2 H s + 52 -0.688297 4 H s 137 0.651654 7 Li dxz + 32 0.645996 2 H s 79 -0.646065 5 Li dxz + 65 0.488047 5 Li s 123 -0.478102 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.368893D+00 + MO Center= 3.9D-02, 3.5D-01, 4.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.113972 1 Li s 102 -5.820672 6 Li s + 6 2.858401 1 Li s 94 -2.848076 6 Li s + 150 -1.988452 8 H s 43 1.944137 3 H s + 42 -1.844263 3 H s 149 1.833388 8 H s + 115 1.582854 6 Li dyy 27 -1.514191 1 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.450549D+00 + MO Center= 1.4D-02, -1.1D-01, -2.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.805425 7 Li s 73 4.620809 5 Li s + 123 -3.255930 7 Li s 65 2.973195 5 Li s + 144 1.665658 7 Li dyy 86 -1.555178 5 Li dyy + 146 1.516628 7 Li dzz 141 1.479991 7 Li dxx + 83 -1.376010 5 Li dxx 88 -1.363290 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.452911D+00 + MO Center= -2.8D-02, -2.0D-01, 1.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.903922 6 Li s 6 3.870734 1 Li s + 65 3.139024 5 Li s 123 2.853012 7 Li s + 69 -2.550752 5 Li s 127 -2.493984 7 Li s + 73 2.396220 5 Li s 102 -2.370401 6 Li s + 14 -2.187655 1 Li s 131 1.986790 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.562839D+00 + MO Center= -4.9D-03, 3.3D-03, -1.5D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.422355 1 Li s 94 13.278833 6 Li s + 65 11.910861 5 Li s 123 11.825854 7 Li s + 88 -4.347665 5 Li dzz 24 -4.322415 1 Li dxx + 29 -4.318002 1 Li dzz 83 -4.327180 5 Li dxx + 141 -4.304090 7 Li dxx 146 -4.312965 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.593144D+00 + MO Center= 1.1D-02, 7.5D-01, 1.1D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.560038 5 Li s 123 -16.549553 7 Li s + 86 -6.246287 5 Li dyy 144 6.233842 7 Li dyy + 83 -6.048979 5 Li dxx 88 -6.028380 5 Li dzz + 146 6.056268 7 Li dzz 141 6.014299 7 Li dxx + 61 -3.001176 5 Li s 119 2.997798 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.669735D+00 + MO Center= 9.7D-02, -1.0D+00, 9.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.515272 6 Li s 102 13.840978 6 Li s + 14 -13.457090 1 Li s 6 -12.347232 1 Li s + 112 -6.693116 6 Li dxx 117 -6.666644 6 Li dzz + 115 -6.133331 6 Li dyy 24 5.862391 1 Li dxx + 29 5.841040 1 Li dzz 27 5.198217 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.677510D+00 + MO Center= -1.2D-01, -1.7D-01, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.332937 1 Li s 94 11.112431 6 Li s + 123 -9.750786 7 Li s 65 -9.651771 5 Li s + 27 -5.656045 1 Li dyy 24 -5.455429 1 Li dxx + 29 -5.460918 1 Li dzz 115 -4.766871 6 Li dyy + 146 4.709327 7 Li dzz 83 4.645844 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.349975D+00 + MO Center= 5.3D-02, 1.5D+00, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.815145 8 H s 41 2.733628 3 H s + 6 -2.446812 1 Li s 94 2.414512 6 Li s + 149 1.704383 8 H s 42 -1.655273 3 H s + 147 1.193802 8 H s 150 -1.152412 8 H s + 40 -1.140762 3 H s 43 1.011762 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.369111D+00 + MO Center= -1.3D-02, -1.0D+00, -3.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.049311 4 H s 32 2.034743 2 H s + 51 -1.882834 4 H s 31 -1.870024 2 H s + 53 -1.863646 4 H s 33 -1.853093 2 H s + 102 -1.788264 6 Li s 14 -1.768843 1 Li s + 131 1.774756 7 Li s 73 1.751070 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.435084D+00 + MO Center= -2.6D-02, -1.0D+00, -1.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.976715 2 H s 52 1.964514 4 H s + 73 -1.955316 5 Li s 131 1.958047 7 Li s + 31 1.884335 2 H s 51 -1.871625 4 H s + 33 1.511600 2 H s 53 -1.499622 4 H s + 30 -1.156940 2 H s 50 1.149215 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.516216D+00 + MO Center= 2.6D-02, 1.5D+00, 3.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.671988 5 Li s 127 2.681041 7 Li s + 43 -2.268255 3 H s 150 -2.144998 8 H s + 41 -2.001143 3 H s 42 1.973322 3 H s + 148 -1.894244 8 H s 149 1.888812 8 H s + 10 -1.348342 1 Li s 98 -1.349498 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.397487D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.641829 3 H px 65 0.643953 5 Li s + 123 0.643844 7 Li s 46 0.631468 3 H pz + 151 -0.631180 8 H px 153 -0.620233 8 H pz + 47 -0.469900 3 H px 154 0.467179 8 H px + 49 -0.462410 3 H pz 156 0.458930 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.745904D+00 + MO Center= 3.5D-02, 1.5D+00, 4.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.479483 6 Li s 14 4.417004 1 Li s + 94 1.095416 6 Li s 6 -0.932991 1 Li s + 96 0.914952 6 Li py 42 0.907500 3 H s + 45 0.899496 3 H py 152 -0.896563 8 H py + 149 -0.873723 8 H s 8 -0.829620 1 Li py + + Vector 143 Occ=0.000000D+00 E= 3.762734D+00 + MO Center= 5.4D-02, 1.6D+00, 6.2D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.661761 8 H pz 151 -0.649363 8 H px + 46 -0.638179 3 H pz 44 0.628517 3 H px + 156 -0.582820 8 H pz 154 0.574090 8 H px + 49 0.567763 3 H pz 47 -0.556765 3 H px + 68 -0.213092 5 Li pz 124 0.206050 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.765852D+00 + MO Center= 1.6D-02, 7.9D-02, 1.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.414371 1 Li s 94 1.337762 6 Li s + 149 1.172891 8 H s 42 1.164689 3 H s + 52 -1.011446 4 H s 32 -1.006196 2 H s + 69 -0.812739 5 Li s 127 -0.815762 7 Li s + 65 0.720056 5 Li s 123 0.717851 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.789491D+00 + MO Center= -1.9D-02, -1.0D+00, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.550424 1 Li s 102 -4.572792 6 Li s + 98 -1.232025 6 Li s 10 1.219277 1 Li s + 94 1.160902 6 Li s 6 -1.111151 1 Li s + 7 -0.798466 1 Li px 95 -0.798393 6 Li px + 9 -0.786013 1 Li pz 97 -0.784972 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.821456D+00 + MO Center= -2.1D-02, -1.1D+00, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.672623 6 Li pz 9 -0.661254 1 Li pz + 95 -0.662092 6 Li px 7 0.653060 1 Li px + 34 0.654046 2 H px 54 -0.651998 4 H px + 36 0.640278 2 H pz 56 -0.641661 4 H pz + 37 -0.524897 2 H px 57 0.523509 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.838276D+00 + MO Center= -2.2D-02, -1.1D+00, -2.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.347419 2 H s 52 -1.342720 4 H s + 35 -0.911249 2 H py 55 0.909336 4 H py + 123 -0.840564 7 Li s 65 0.835653 5 Li s + 67 -0.832040 5 Li py 125 0.829472 7 Li py + 38 0.785589 2 H py 58 -0.783369 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.859387D+00 + MO Center= -3.0D-02, -8.9D-01, -1.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.462019 5 Li s 131 -1.465636 7 Li s + 32 1.196481 2 H s 52 -1.193801 4 H s + 36 0.634316 2 H pz 127 -0.627935 7 Li s + 54 -0.617913 4 H px 69 0.619567 5 Li s + 56 0.615831 4 H pz 34 -0.612039 2 H px + + Vector 149 Occ=0.000000D+00 E= 3.862097D+00 + MO Center= -1.2D-02, -1.0D+00, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.740191 1 Li s 98 0.736969 6 Li s + 69 -0.715093 5 Li s 127 -0.710395 7 Li s + 14 0.695390 1 Li s 67 -0.659551 5 Li py + 125 -0.657287 7 Li py 55 0.624556 4 H py + 35 0.620216 2 H py 73 -0.614039 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.928585D+00 + MO Center= 2.7D-02, 1.3D+00, 2.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.908066 5 Li s 123 -0.903357 7 Li s + 73 -0.738809 5 Li s 131 0.741941 7 Li s + 46 -0.637207 3 H pz 44 0.626966 3 H px + 153 -0.619018 8 H pz 151 0.608139 8 H px + 49 0.540273 3 H pz 47 -0.531725 3 H px + + Vector 151 Occ=0.000000D+00 E= 3.975530D+00 + MO Center= 6.5D-03, 3.1D-01, 1.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.284521 2 H s 52 1.280770 4 H s + 42 1.250843 3 H s 149 1.231141 8 H s + 127 1.206125 7 Li s 69 1.198888 5 Li s + 33 -0.800874 2 H s 53 -0.799532 4 H s + 43 -0.769955 3 H s 150 -0.751821 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.120951D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.359459 3 H s 149 -1.351198 8 H s + 102 1.104284 6 Li s 14 -1.073057 1 Li s + 43 -0.936053 3 H s 150 0.896540 8 H s + 6 -0.800145 1 Li s 94 0.796255 6 Li s + 154 0.783715 8 H px 47 0.778986 3 H px + + Vector 153 Occ=0.000000D+00 E= 4.329249D+00 + MO Center= 1.6D-02, 3.4D-01, 1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.706335 5 Li s 123 2.695407 7 Li s + 94 -1.418523 6 Li s 6 -1.342682 1 Li s + 60 -0.975681 5 Li s 118 -0.972367 7 Li s + 61 0.849837 5 Li s 119 0.847797 7 Li s + 89 0.634972 6 Li s 1 0.613189 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.374745D+00 + MO Center= -4.0D-02, -1.0D+00, -4.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.307279 1 Li s 94 -3.254114 6 Li s + 14 -2.034517 1 Li s 102 2.023967 6 Li s + 1 -1.176665 1 Li s 89 1.150740 6 Li s + 2 1.041648 1 Li s 10 -1.019979 1 Li s + 90 -1.018658 6 Li s 98 1.022196 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.392608D+00 + MO Center= 1.2D-02, 9.4D-01, 1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.707777 5 Li s 123 -2.710982 7 Li s + 60 -1.137000 5 Li s 118 1.138853 7 Li s + 61 0.985297 5 Li s 119 -0.987596 7 Li s + 80 -0.670395 5 Li dyy 138 0.670929 7 Li dyy + 77 -0.665709 5 Li dxx 82 -0.668543 5 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.447737D+00 + MO Center= -1.5D-03, -4.9D-01, 2.2D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.203618 6 Li s 6 2.172361 1 Li s + 123 1.427914 7 Li s 65 1.416613 5 Li s + 89 -0.975746 6 Li s 1 -0.958579 1 Li s + 90 0.824597 6 Li s 2 0.807129 1 Li s + 106 -0.636834 6 Li dxx 111 -0.636501 6 Li dzz DFT Final Beta Molecular Orbital Analysis @@ -10187,944 +15851,1560 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586587 5 Li s 61 0.431692 5 Li s + 65 0.083005 5 Li s 83 -0.048550 5 Li dxx + 88 -0.048535 5 Li dzz 86 -0.046674 5 Li dyy + 118 0.035467 7 Li s 131 0.032880 7 Li s + 66 0.025661 5 Li px 119 0.025738 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.784787D+00 + Vector 2 Occ=1.000000D+00 E=-1.784786D+00 MO Center= -1.3D+00, 8.9D-01, 1.4D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586582 7 Li s 119 0.431723 7 Li s + 118 0.586582 7 Li s 119 0.431724 7 Li s + 123 0.084098 7 Li s 146 -0.048464 7 Li dzz + 141 -0.048043 7 Li dxx 144 -0.046784 7 Li dyy + 60 -0.035435 5 Li s 73 0.031673 5 Li s + 61 -0.026443 5 Li s 126 0.025060 7 Li pz Vector 3 Occ=1.000000D+00 E=-1.769396D+00 MO Center= -3.9D-01, -1.0D+00, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.490314 1 Li s 2 0.360279 1 Li s - 89 0.322939 6 Li s 90 0.238037 6 Li s + 1 0.490331 1 Li s 2 0.360292 1 Li s + 89 0.322912 6 Li s 90 0.238017 6 Li s + 6 0.080660 1 Li s 94 0.064157 6 Li s + 102 -0.060340 6 Li s 24 -0.041318 1 Li dxx + 27 -0.041414 1 Li dyy 29 -0.041325 1 Li dzz Vector 4 Occ=1.000000D+00 E=-1.768653D+00 - MO Center= 3.5D-01, -1.0D+00, 3.4D-01, r^2= 1.6D+00 + MO Center= 3.6D-01, -1.0D+00, 3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.490915 6 Li s 90 0.358856 6 Li s - 1 -0.323847 1 Li s 2 -0.235960 1 Li s - 14 -0.185615 1 Li s 102 0.176259 6 Li s + 89 0.490933 6 Li s 90 0.358870 6 Li s + 1 -0.323820 1 Li s 2 -0.235940 1 Li s + 14 -0.185585 1 Li s 102 0.176237 6 Li s + 98 0.062633 6 Li s 94 0.055757 6 Li s + 10 -0.052367 1 Li s 112 -0.047902 6 Li dxx - Vector 5 Occ=1.000000D+00 E=-4.100903D-01 + Vector 5 Occ=1.000000D+00 E=-4.100878D-01 MO Center= 3.6D-02, 1.4D+00, 4.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.239523 3 H s 148 0.238822 8 H s - 42 0.180386 3 H s 149 0.179382 8 H s + 42 0.180375 3 H s 149 0.179371 8 H s + 40 0.148754 3 H s 147 0.148485 8 H s + 69 0.129193 5 Li s 127 0.129557 7 Li s + 65 0.127904 5 Li s 123 0.127846 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.945158D-01 + Vector 6 Occ=1.000000D+00 E=-2.945162D-01 MO Center= -1.9D-02, -9.0D-01, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.228855 2 H s 52 0.228634 4 H s - 6 0.185065 1 Li s 94 0.185300 6 Li s - 31 0.177230 2 H s 51 0.177011 4 H s + 32 0.228849 2 H s 52 0.228629 4 H s + 6 0.185058 1 Li s 94 0.185292 6 Li s + 31 0.177231 2 H s 51 0.177012 4 H s + 30 0.117555 2 H s 50 0.117416 4 H s + 102 -0.095548 6 Li s 33 -0.094619 2 H s - Vector 7 Occ=1.000000D+00 E=-2.723263D-01 + Vector 7 Occ=1.000000D+00 E=-2.723268D-01 MO Center= -1.7D-02, -9.5D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.245962 2 H s 52 -0.246290 4 H s 31 0.198747 2 H s 51 -0.198881 4 H s + 65 -0.138994 5 Li s 123 0.138702 7 Li s + 30 0.128804 2 H s 50 -0.128897 4 H s + 73 0.081653 5 Li s 131 -0.082011 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.682976D-01 + Vector 8 Occ=0.000000D+00 E=-1.682980D-01 MO Center= -1.5D-02, 6.5D-01, -1.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.884262 1 Li s 102 -0.885932 6 Li s - 43 -0.477845 3 H s 150 0.477497 8 H s - 6 -0.352393 1 Li s 94 0.353744 6 Li s - 42 -0.193949 3 H s 149 0.194350 8 H s - 41 -0.170522 3 H s 148 0.170810 8 H s + 14 0.880514 1 Li s 102 -0.882130 6 Li s + 43 -0.477758 3 H s 150 0.477419 8 H s + 6 -0.352449 1 Li s 94 0.353802 6 Li s + 42 -0.193972 3 H s 149 0.194374 8 H s + 41 -0.170525 3 H s 148 0.170813 8 H s - Vector 9 Occ=0.000000D+00 E=-1.572592D-01 - MO Center= 1.2D-01, 1.5D+00, 1.0D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.572575D-01 + MO Center= 1.1D-01, 1.5D+00, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.690743 5 Li s 127 0.672769 7 Li s - 65 0.224346 5 Li s 123 0.216940 7 Li s - 53 -0.190514 4 H s 33 -0.185676 2 H s + 69 0.690487 5 Li s 127 0.672521 7 Li s + 65 0.224487 5 Li s 123 0.217082 7 Li s + 53 -0.190146 4 H s 33 -0.185323 2 H s + 14 0.140831 1 Li s 7 -0.111610 1 Li px + 9 -0.109249 1 Li pz 95 0.106751 6 Li px - Vector 10 Occ=0.000000D+00 E=-1.528080D-01 + Vector 10 Occ=0.000000D+00 E=-1.528067D-01 MO Center= -2.6D-02, 1.8D+00, 9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.675865 7 Li s 69 0.654168 5 Li s - 123 -0.238316 7 Li s 65 0.233071 5 Li s - 33 0.183992 2 H s 53 -0.177396 4 H s - 67 0.156967 5 Li py 125 -0.157525 7 Li py + 127 -0.675294 7 Li s 69 0.653614 5 Li s + 123 -0.238378 7 Li s 65 0.233129 5 Li s + 33 0.183947 2 H s 53 -0.177365 4 H s + 67 0.156873 5 Li py 125 -0.157428 7 Li py + 126 -0.106582 7 Li pz 66 0.102462 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.331087D-01 + Vector 11 Occ=0.000000D+00 E=-1.331065D-01 MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.565131 1 Li s 98 0.543444 6 Li s - 33 -0.437570 2 H s 53 -0.438802 4 H s - 102 0.325028 6 Li s 14 0.309901 1 Li s - 131 -0.278504 7 Li s 73 -0.277059 5 Li s + 10 0.564012 1 Li s 98 0.542395 6 Li s + 33 -0.437509 2 H s 53 -0.438700 4 H s + 102 0.326662 6 Li s 14 0.311233 1 Li s + 131 -0.281083 7 Li s 73 -0.278010 5 Li s + 7 -0.148078 1 Li px 9 -0.146194 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.233884D-01 + Vector 12 Occ=0.000000D+00 E=-1.233863D-01 MO Center= 6.3D-02, -9.0D-01, 5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.908494 8 H s 43 -0.899717 3 H s - 98 -0.847507 6 Li s 10 0.822099 1 Li s - 102 -0.523120 6 Li s 14 0.512638 1 Li s - 42 -0.230060 3 H s 149 0.229961 8 H s - 41 -0.155754 3 H s 148 0.155216 8 H s + 150 0.908141 8 H s 43 -0.899336 3 H s + 98 -0.845237 6 Li s 10 0.819990 1 Li s + 102 -0.529756 6 Li s 14 0.518837 1 Li s + 42 -0.230150 3 H s 149 0.230034 8 H s + 41 -0.155764 3 H s 148 0.155228 8 H s - Vector 13 Occ=0.000000D+00 E=-1.085367D-01 - MO Center= 1.1D-03, 2.9D-01, -3.5D-03, r^2= 1.8D+01 + Vector 13 Occ=0.000000D+00 E=-1.085304D-01 + MO Center= 1.1D-03, 2.9D-01, -3.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.374300 7 Li px 70 0.372008 5 Li px - 72 0.371362 5 Li pz 130 -0.366852 7 Li pz - 13 0.203013 1 Li pz 11 -0.200266 1 Li px - 101 -0.200194 6 Li pz 99 0.197747 6 Li px + 128 -0.374851 7 Li px 70 0.372531 5 Li px + 72 0.371918 5 Li pz 130 -0.367379 7 Li pz + 13 0.203232 1 Li pz 11 -0.200480 1 Li px + 101 -0.200395 6 Li pz 99 0.197938 6 Li px + 9 0.115770 1 Li pz 97 -0.115077 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.070507D-01 + Vector 14 Occ=0.000000D+00 E=-1.070424D-01 MO Center= -3.8D-02, -1.2D+00, -4.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.901008 6 Li s 10 0.822507 1 Li s - 12 0.697613 1 Li py 100 0.689271 6 Li py - 131 -0.653923 7 Li s 73 -0.649907 5 Li s - 102 0.601034 6 Li s 14 0.595608 1 Li s - 33 -0.369245 2 H s 53 -0.370727 4 H s + 98 0.903238 6 Li s 10 0.824628 1 Li s + 12 0.698439 1 Li py 100 0.690032 6 Li py + 131 -0.626911 7 Li s 73 -0.619269 5 Li s + 102 0.572281 6 Li s 14 0.566809 1 Li s + 33 -0.368994 2 H s 53 -0.370393 4 H s - Vector 15 Occ=0.000000D+00 E=-9.624401D-02 - MO Center= 4.8D-02, 1.5D+00, 2.5D-02, r^2= 2.5D+01 + Vector 15 Occ=0.000000D+00 E=-9.620446D-02 + MO Center= 4.7D-02, 1.4D+00, 2.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.852582 1 Li s 102 0.839371 6 Li s - 131 -0.833326 7 Li s 73 -0.825821 5 Li s - 71 -0.525134 5 Li py 129 -0.525339 7 Li py - 53 -0.479744 4 H s 33 -0.475393 2 H s - 72 -0.402401 5 Li pz 128 -0.390662 7 Li px + 14 0.867409 1 Li s 102 0.852157 6 Li s + 131 -0.848956 7 Li s 73 -0.834302 5 Li s + 71 -0.530775 5 Li py 129 -0.530912 7 Li py + 53 -0.485295 4 H s 33 -0.481045 2 H s + 72 -0.405088 5 Li pz 128 -0.393409 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.021466D-02 - MO Center= -2.2D-02, -9.2D-01, -4.8D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.018107D-02 + MO Center= -2.2D-02, -9.2D-01, -4.5D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.459375 5 Li s 131 -1.448426 7 Li s - 127 0.822800 7 Li s 69 -0.818669 5 Li s - 33 0.783677 2 H s 53 -0.779598 4 H s - 129 0.483109 7 Li py 71 -0.475850 5 Li py - 72 -0.422238 5 Li pz 128 0.417309 7 Li px + 73 1.525345 5 Li s 131 -1.520992 7 Li s + 69 -0.824400 5 Li s 127 0.828398 7 Li s + 33 0.788326 2 H s 53 -0.784123 4 H s + 129 0.484906 7 Li py 71 -0.477395 5 Li py + 72 -0.424575 5 Li pz 128 0.419632 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.883548D-02 + Vector 17 Occ=0.000000D+00 E=-7.869960D-02 MO Center= 2.6D-02, 1.6D+00, 3.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.582180 1 Li s 102 -2.532127 6 Li s - 98 2.082136 6 Li s 10 -2.062424 1 Li s - 150 0.876734 8 H s 43 -0.869565 3 H s - 70 -0.601250 5 Li px 128 -0.602008 7 Li px - 72 -0.593111 5 Li pz 130 -0.591540 7 Li pz + 14 2.915355 1 Li s 102 -2.867737 6 Li s + 98 2.123001 6 Li s 10 -2.103367 1 Li s + 150 0.895213 8 H s 43 -0.887929 3 H s + 70 -0.611073 5 Li px 128 -0.611835 7 Li px + 72 -0.602838 5 Li pz 130 -0.601266 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.031799D-02 - MO Center= 7.0D-03, 5.3D-01, 8.7D-03, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.007852D-02 + MO Center= 6.0D-03, 4.9D-01, 7.8D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.382122 5 Li s 131 4.369243 7 Li s - 102 -3.534787 6 Li s 14 -3.516738 1 Li s - 10 -1.901985 1 Li s 98 -1.907840 6 Li s - 69 1.253338 5 Li s 127 1.248348 7 Li s - 75 -0.775701 5 Li py 133 -0.771625 7 Li py + 131 4.322696 7 Li s 73 4.295551 5 Li s + 14 -3.461306 1 Li s 102 -3.465348 6 Li s + 10 -1.933508 1 Li s 98 -1.939805 6 Li s + 69 1.265630 5 Li s 127 1.261772 7 Li s + 75 -0.782636 5 Li py 133 -0.783404 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.692505D-02 - MO Center= -2.9D-02, -5.7D-01, -3.4D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.686197D-02 + MO Center= -2.9D-02, -5.6D-01, -3.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.824835 1 Li pz 11 0.811937 1 Li px - 101 -0.800528 6 Li pz 72 0.794908 5 Li pz - 99 0.787598 6 Li px 128 -0.779069 7 Li px - 130 0.751516 7 Li pz 70 -0.742245 5 Li px - 129 -0.681731 7 Li py 71 0.672652 5 Li py + 13 -0.833401 1 Li pz 11 0.820388 1 Li px + 101 -0.808835 6 Li pz 72 0.797340 5 Li pz + 99 0.795719 6 Li px 128 -0.781623 7 Li px + 130 0.753822 7 Li pz 70 -0.744384 5 Li px + 129 -0.684559 7 Li py 71 0.675586 5 Li py - Vector 20 Occ=0.000000D+00 E=-6.038697D-02 - MO Center= -4.0D-02, -2.5D+00, -2.3D-02, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.024531D-02 + MO Center= -4.2D-02, -2.5D+00, -2.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.912157 6 Li s 14 5.629279 1 Li s - 12 -1.678232 1 Li py 100 1.622516 6 Li py - 16 -1.300039 1 Li py 104 1.192554 6 Li py - 103 1.167941 6 Li px 105 1.111379 6 Li pz - 17 1.068050 1 Li pz 15 1.049452 1 Li px + 102 -6.203527 6 Li s 14 5.916093 1 Li s + 12 -1.704500 1 Li py 100 1.648882 6 Li py + 16 -1.226375 1 Li py 103 1.193238 6 Li px + 105 1.129697 6 Li pz 104 1.114654 6 Li py + 17 1.095258 1 Li pz 15 1.071187 1 Li px - Vector 21 Occ=0.000000D+00 E=-5.994861D-02 - MO Center= 3.2D-02, -7.1D-01, -7.9D-03, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-5.985882D-02 + MO Center= 3.3D-02, -7.1D-01, -1.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.515946 6 Li pz 15 1.464516 1 Li px - 17 -1.457112 1 Li pz 103 -1.453464 6 Li px - 101 1.413336 6 Li pz 13 -1.380942 1 Li pz - 11 1.367399 1 Li px 99 -1.373332 6 Li px - 70 0.967200 5 Li px 128 -0.969962 7 Li px + 105 1.470177 6 Li pz 15 1.420131 1 Li px + 101 1.426388 6 Li pz 17 -1.404381 1 Li pz + 103 -1.400567 6 Li px 13 -1.390426 1 Li pz + 11 1.379532 1 Li px 99 -1.383044 6 Li px + 128 -0.978775 7 Li px 70 0.973498 5 Li px - Vector 22 Occ=0.000000D+00 E=-5.740922D-02 - MO Center= 9.1D-02, 1.9D+00, -3.1D-02, r^2= 4.5D+01 + Vector 22 Occ=0.000000D+00 E=-5.702281D-02 + MO Center= 8.4D-02, 1.8D+00, -2.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.270941 1 Li s 73 -5.240278 5 Li s - 102 5.236671 6 Li s 131 -5.232765 7 Li s - 98 3.152078 6 Li s 10 3.119422 1 Li s - 69 -2.768897 5 Li s 127 -2.741299 7 Li s - 75 1.248168 5 Li py 133 1.216454 7 Li py + 14 4.886921 1 Li s 131 -4.873647 7 Li s + 102 4.839702 6 Li s 73 -4.796912 5 Li s + 98 3.257307 6 Li s 10 3.222358 1 Li s + 69 -2.891914 5 Li s 127 -2.868969 7 Li s + 75 1.155529 5 Li py 133 1.137726 7 Li py - Vector 23 Occ=0.000000D+00 E=-5.635249D-02 - MO Center= -1.8D-02, 3.7D+00, 1.3D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.582931D-02 + MO Center= -1.1D-02, 3.7D+00, 1.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.010251 7 Li s 69 0.937018 5 Li s - 133 0.769762 7 Li py 75 -0.725298 5 Li py - 129 0.687126 7 Li py 71 -0.660589 5 Li py - 73 -0.594685 5 Li s 53 -0.564677 4 H s - 33 0.543388 2 H s 131 0.380499 7 Li s + 73 1.189875 5 Li s 127 1.113037 7 Li s + 69 -1.041770 5 Li s 131 -1.000392 7 Li s + 129 -0.733899 7 Li py 71 0.708460 5 Li py + 133 -0.659862 7 Li py 75 0.619037 5 Li py + 53 0.613668 4 H s 33 -0.591028 2 H s - Vector 24 Occ=0.000000D+00 E=-5.495631D-02 - MO Center= 1.4D-02, -3.3D+00, 8.0D-05, r^2= 3.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.462525D-02 + MO Center= 6.3D-03, -3.3D+00, -1.3D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.728608 1 Li s 102 11.474367 6 Li s - 73 -11.325460 5 Li s 131 -11.309819 7 Li s - 10 2.977030 1 Li s 98 2.753229 6 Li s - 75 2.079925 5 Li py 133 2.061609 7 Li py - 33 -1.616433 2 H s 53 -1.608591 4 H s + 14 11.888757 1 Li s 102 11.768860 6 Li s + 131 -11.622866 7 Li s 73 -11.456472 5 Li s + 10 2.983711 1 Li s 98 2.737666 6 Li s + 75 2.072796 5 Li py 133 2.076334 7 Li py + 33 -1.681686 2 H s 53 -1.674706 4 H s - Vector 25 Occ=0.000000D+00 E=-5.326722D-02 - MO Center= -3.1D-01, -5.4D-01, -3.0D-01, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-5.292036D-02 + MO Center= -3.0D-01, -5.5D-01, -2.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.022295 8 H s 43 2.890638 3 H s - 98 2.297419 6 Li s 10 -2.165229 1 Li s - 102 1.093365 6 Li s 16 1.035250 1 Li py - 11 -0.948127 1 Li px 99 -0.946472 6 Li px - 101 -0.940040 6 Li pz 13 -0.923055 1 Li pz + 150 -3.102791 8 H s 43 2.963227 3 H s + 98 2.477671 6 Li s 10 -2.347914 1 Li s + 16 1.032949 1 Li py 11 -0.996803 1 Li px + 99 -0.996173 6 Li px 101 -0.988472 6 Li pz + 13 -0.971181 1 Li pz 14 0.929144 1 Li s - Vector 26 Occ=0.000000D+00 E=-4.944316D-02 - MO Center= 1.8D-01, -2.9D-01, 1.7D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.872808D-02 + MO Center= 1.7D-01, -4.5D-01, 1.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.755807 6 Li s 73 -1.717473 5 Li s - 14 1.704495 1 Li s 131 -1.695381 7 Li s - 103 0.868173 6 Li px 105 0.861944 6 Li pz - 15 -0.801204 1 Li px 17 -0.795166 1 Li pz - 53 0.750803 4 H s 33 0.746635 2 H s + 102 1.249214 6 Li s 73 -1.149885 5 Li s + 131 -1.146574 7 Li s 14 1.072559 1 Li s + 103 0.900211 6 Li px 33 0.894508 2 H s + 53 0.898002 4 H s 105 0.895657 6 Li pz + 98 -0.877251 6 Li s 15 -0.863020 1 Li px - Vector 27 Occ=0.000000D+00 E=-4.821552D-02 - MO Center= -5.0D-03, 3.4D-01, -4.1D-03, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.762743D-02 + MO Center= -6.2D-03, 2.9D-01, -6.0D-03, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.800374 7 Li px 74 0.793177 5 Li px - 76 0.784187 5 Li pz 134 -0.774394 7 Li pz - 103 0.476264 6 Li px 105 -0.478221 6 Li pz - 15 -0.469883 1 Li px 17 0.468169 1 Li pz - 9 -0.228607 1 Li pz 97 0.228597 6 Li pz + 132 -0.753478 7 Li px 74 0.740675 5 Li px + 76 0.739954 5 Li pz 134 -0.723341 7 Li pz + 103 0.525277 6 Li px 15 -0.522066 1 Li px + 105 -0.523311 6 Li pz 17 0.518511 1 Li pz + 9 -0.234179 1 Li pz 97 0.233970 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.544587D-02 - MO Center= 4.7D-02, -1.2D+00, 2.6D-02, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.503471D-02 + MO Center= 2.1D-01, -1.0D+00, -1.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.599558 1 Li s 102 18.509871 6 Li s - 131 -18.359139 7 Li s 73 -18.081616 5 Li s - 10 4.802851 1 Li s 98 4.726135 6 Li s - 104 3.971623 6 Li py 16 3.853415 1 Li py - 53 -3.180086 4 H s 33 -3.149485 2 H s + 131 20.525840 7 Li s 14 -17.783237 1 Li s + 102 -17.710293 6 Li s 73 14.317427 5 Li s + 10 -4.745842 1 Li s 98 -4.693796 6 Li s + 104 -3.826582 6 Li py 16 -3.716058 1 Li py + 53 3.488535 4 H s 127 3.232078 7 Li s - Vector 29 Occ=0.000000D+00 E=-4.524742D-02 - MO Center= -3.6D-02, -1.5D+00, -3.4D-02, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.487770D-02 + MO Center= -2.0D-01, -1.5D+00, 1.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.813312 5 Li s 131 -24.750901 7 Li s - 69 6.170741 5 Li s 127 -6.172512 7 Li s - 134 3.156176 7 Li pz 74 -3.110037 5 Li px - 76 3.058587 5 Li pz 33 3.033728 2 H s - 53 -3.009670 4 H s 132 -3.021099 7 Li px + 73 26.091244 5 Li s 131 -22.154089 7 Li s + 69 6.609861 5 Li s 127 -6.027875 7 Li s + 33 3.417916 2 H s 74 -3.163624 5 Li px + 76 3.099040 5 Li pz 134 2.836096 7 Li pz + 132 -2.717876 7 Li px 15 -2.649779 1 Li px - Vector 30 Occ=0.000000D+00 E=-4.199291D-02 - MO Center= -1.2D-02, 6.3D-01, -9.4D-03, r^2= 5.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.126225D-02 + MO Center= -9.4D-03, 4.7D-01, -7.7D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.650939 8 H s 102 4.545658 6 Li s - 43 4.458820 3 H s 14 -3.499650 1 Li s - 98 3.336224 6 Li s 10 -2.969339 1 Li s - 100 1.541782 6 Li py 12 -1.340642 1 Li py - 132 -1.214913 7 Li px 76 -1.180113 5 Li pz + 150 -4.761967 8 H s 43 4.572998 3 H s + 98 3.515397 6 Li s 10 -3.175849 1 Li s + 102 2.705796 6 Li s 14 -1.765869 1 Li s + 100 1.559386 6 Li py 12 -1.367586 1 Li py + 132 -1.095693 7 Li px 76 -1.062949 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.900791D-02 - MO Center= 3.9D-02, 1.2D+00, 1.2D-02, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.772423D-02 + MO Center= 3.8D-02, 1.2D+00, 1.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.309282 1 Li s 73 -16.141939 5 Li s - 102 16.172914 6 Li s 131 -16.079796 7 Li s - 75 3.131330 5 Li py 133 3.095035 7 Li py - 104 2.613063 6 Li py 16 2.553245 1 Li py - 134 1.233178 7 Li pz 74 1.198737 5 Li px + 14 16.411461 1 Li s 102 16.300302 6 Li s + 131 -16.292919 7 Li s 73 -16.161590 5 Li s + 75 3.134401 5 Li py 133 3.126990 7 Li py + 104 2.633676 6 Li py 16 2.572653 1 Li py + 134 1.273913 7 Li pz 74 1.210777 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.583726D-02 - MO Center= -1.1D-02, -2.2D-01, 2.0D-02, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.498610D-02 + MO Center= -1.6D-02, -3.5D-01, 2.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.253905 5 Li s 127 -4.262775 7 Li s - 133 2.457424 7 Li py 75 -2.411987 5 Li py - 76 -1.575582 5 Li pz 132 1.519290 7 Li px - 74 1.463008 5 Li px 134 -1.469452 7 Li pz - 130 1.297481 7 Li pz 70 -1.270907 5 Li px + 69 4.093760 5 Li s 127 -4.102277 7 Li s + 133 2.390081 7 Li py 75 -2.341951 5 Li py + 76 -1.469818 5 Li pz 132 1.414799 7 Li px + 74 1.361651 5 Li px 134 -1.364369 7 Li pz + 130 1.239693 7 Li pz 70 -1.214295 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.264257D-02 - MO Center= 1.4D-02, 1.2D+00, 2.0D-02, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.148077D-02 + MO Center= 1.7D-02, 1.3D+00, 2.3D-02, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -71.073997 6 Li s 14 70.625804 1 Li s - 15 8.643533 1 Li px 17 8.544510 1 Li pz - 103 8.513659 6 Li px 105 8.370888 6 Li pz - 104 -5.327427 6 Li py 16 4.674744 1 Li py - 132 2.938937 7 Li px 76 2.907904 5 Li pz + 102 -71.876456 6 Li s 14 71.431463 1 Li s + 15 8.730622 1 Li px 17 8.627120 1 Li pz + 103 8.599749 6 Li px 105 8.455150 6 Li pz + 104 -5.336508 6 Li py 16 4.677790 1 Li py + 132 2.980513 7 Li px 76 2.948054 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.476536D-02 - MO Center= 4.7D-01, 3.1D+00, -3.4D-01, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.361428D-02 + MO Center= -2.0D+00, 2.8D+00, 2.2D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -30.277985 5 Li s 14 28.077145 1 Li s - 102 26.826778 6 Li s 131 -23.919023 7 Li s - 75 5.337038 5 Li py 74 4.362099 5 Li px - 76 -4.189433 5 Li pz 133 4.137587 7 Li py - 16 4.008728 1 Li py 104 4.013660 6 Li py + 131 42.765883 7 Li s 14 -25.024053 1 Li s + 102 -23.920502 6 Li s 133 -7.642294 7 Li py + 134 -5.772212 7 Li pz 73 5.513499 5 Li s + 132 5.326370 7 Li px 17 -3.931191 1 Li pz + 103 3.586762 6 Li px 104 -3.547280 6 Li py - Vector 35 Occ=0.000000D+00 E=-2.466785D-02 - MO Center= -3.6D-01, 2.2D+00, 4.5D-01, r^2= 8.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.350978D-02 + MO Center= 2.1D+00, 2.1D+00, -2.0D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 44.434111 7 Li s 73 -40.317938 5 Li s - 133 -8.107707 7 Li py 75 7.437958 5 Li py - 17 -5.247361 1 Li pz 134 -5.178304 7 Li pz - 103 5.058805 6 Li px 15 4.887540 1 Li px - 105 -4.895610 6 Li pz 132 4.736969 7 Li px + 73 48.547398 5 Li s 131 -26.136699 7 Li s + 14 -11.645106 1 Li s 102 -11.095642 6 Li s + 75 -9.003357 5 Li py 74 -5.793371 5 Li px + 76 5.442761 5 Li pz 15 -5.314399 1 Li px + 105 5.142711 6 Li pz 133 4.975431 7 Li py - Vector 36 Occ=0.000000D+00 E=-2.349901D-02 - MO Center= -1.3D-02, 1.8D-01, -2.4D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.237551D-02 + MO Center= -3.9D-02, 2.1D-01, -4.5D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.842445 6 Li px 17 -5.808029 1 Li pz - 105 5.617820 6 Li pz 15 5.418488 1 Li px - 76 4.251960 5 Li pz 132 -4.193120 7 Li px - 74 4.131557 5 Li px 134 -3.920710 7 Li pz - 13 1.043302 1 Li pz 11 -1.020327 1 Li px + 103 -5.810040 6 Li px 17 -5.747315 1 Li pz + 105 5.676806 6 Li pz 15 5.439840 1 Li px + 76 4.304746 5 Li pz 132 -4.299383 7 Li px + 74 4.025125 5 Li px 134 -3.880784 7 Li pz + 131 -1.137723 7 Li s 73 1.091937 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.322484D-02 - MO Center= -2.2D-02, -1.5D+00, -1.6D-02, r^2= 8.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.191381D-02 + MO Center= -1.9D-02, -1.5D+00, -1.6D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.732991 1 Li s 102 -14.756388 6 Li s - 16 -6.512014 1 Li py 104 6.151184 6 Li py - 105 5.325731 6 Li pz 15 5.162507 1 Li px - 103 5.082072 6 Li px 17 4.744503 1 Li pz - 132 -3.007415 7 Li px 134 -2.933033 7 Li pz + 102 -17.150590 6 Li s 14 16.958053 1 Li s + 16 -6.374892 1 Li py 104 5.965152 6 Li py + 105 5.552234 6 Li pz 103 5.428909 6 Li px + 15 5.387200 1 Li px 17 5.077590 1 Li pz + 132 -2.882540 7 Li px 134 -2.843348 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.260577D-02 - MO Center= 6.4D-03, -4.9D-01, 9.0D-03, r^2= 7.9D+01 + Vector 38 Occ=0.000000D+00 E=-2.156455D-02 + MO Center= 6.6D-02, -2.0D-01, 6.9D-03, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.132281 5 Li s 131 -23.087079 7 Li s - 134 5.477554 7 Li pz 74 -5.381330 5 Li px - 76 5.373723 5 Li pz 132 -5.285597 7 Li px - 69 4.017776 5 Li s 127 -4.014658 7 Li s - 101 1.847494 6 Li pz 13 1.836890 1 Li pz + 131 -24.810401 7 Li s 73 24.509372 5 Li s + 134 5.732416 7 Li pz 74 -5.627119 5 Li px + 76 5.517235 5 Li pz 132 -5.443032 7 Li px + 127 -3.854189 7 Li s 69 3.779105 5 Li s + 101 1.842610 6 Li pz 11 -1.775991 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.030662D-02 - MO Center= -9.0D-02, -2.3D+00, -8.5D-02, r^2= 7.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.933736D-02 + MO Center= -7.1D-02, -2.2D+00, -1.1D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.155078 1 Li s 131 -32.778541 7 Li s - 73 -32.436416 5 Li s 102 31.659140 6 Li s - 104 6.216975 6 Li py 16 6.020399 1 Li py - 75 4.289049 5 Li py 133 4.279046 7 Li py - 15 3.687311 1 Li px 134 3.697042 7 Li pz + 14 34.106798 1 Li s 73 -34.103350 5 Li s + 131 -32.677227 7 Li s 102 32.287268 6 Li s + 104 6.347654 6 Li py 16 6.149063 1 Li py + 75 4.524753 5 Li py 133 4.283257 7 Li py + 15 3.850307 1 Li px 74 3.810179 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.546483D-02 - MO Center= -1.1D-02, -3.4D-01, -9.3D-03, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.506807D-02 + MO Center= -2.7D-03, -3.5D-01, -9.4D-04, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 95.516055 1 Li s 102 -95.568221 6 Li s - 10 15.756759 1 Li s 98 -15.366353 6 Li s - 15 12.199275 1 Li px 17 12.031729 1 Li pz - 103 11.938971 6 Li px 105 11.730526 6 Li pz - 104 -7.131803 6 Li py 16 6.213952 1 Li py + 14 94.671247 1 Li s 102 -94.985194 6 Li s + 10 15.767653 1 Li s 98 -15.397502 6 Li s + 15 12.044438 1 Li px 17 11.874916 1 Li pz + 103 11.806009 6 Li px 105 11.597850 6 Li pz + 104 -7.253822 6 Li py 16 6.304510 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.186953D-02 - MO Center= -3.1D-02, -1.9D+00, -4.1D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.120069D-02 + MO Center= -4.0D-02, -2.0D+00, -4.0D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.289337 6 Li s 73 -16.290012 5 Li s - 131 -16.296212 7 Li s 14 12.710829 1 Li s - 69 -9.689084 5 Li s 127 -9.734185 7 Li s - 98 6.954036 6 Li s 10 5.407107 1 Li s - 100 3.607998 6 Li py 12 3.378176 1 Li py + 102 19.204056 6 Li s 73 -15.571232 5 Li s + 131 -15.413625 7 Li s 14 12.195117 1 Li s + 69 -9.781389 5 Li s 127 -9.817150 7 Li s + 98 6.982890 6 Li s 10 5.515713 1 Li s + 100 3.609759 6 Li py 12 3.391417 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.401194D-03 - MO Center= -2.7D-03, -5.7D-01, -8.9D-03, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E=-9.214440D-04 + MO Center= -1.9D-03, -5.7D-01, -7.9D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.428381 6 Li pz 15 1.408255 1 Li px - 17 -1.402421 1 Li pz 103 -1.389164 6 Li px - 101 -1.062363 6 Li pz 13 1.052333 1 Li pz - 99 1.055101 6 Li px 11 -1.023678 1 Li px - 128 -0.586350 7 Li px 72 0.574836 5 Li pz + 105 1.420825 6 Li pz 15 1.399317 1 Li px + 17 -1.393422 1 Li pz 103 -1.381862 6 Li px + 101 -1.061300 6 Li pz 13 1.050483 1 Li pz + 99 1.054301 6 Li px 11 -1.021131 1 Li px + 128 -0.586147 7 Li px 72 0.574376 5 Li pz - Vector 43 Occ=0.000000D+00 E= 6.650673D-04 - MO Center= -1.2D+00, 2.2D-01, -1.2D+00, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.094286D-03 + MO Center= -7.2D-01, -3.4D-01, -7.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.544794 1 Li s 102 -24.311919 6 Li s - 10 16.271961 1 Li s 98 -10.822851 6 Li s - 73 -8.692929 5 Li s 131 -8.708405 7 Li s - 11 4.898939 1 Li px 13 4.840098 1 Li pz - 16 3.951795 1 Li py 15 3.459112 1 Li px + 14 44.837882 1 Li s 102 -36.555969 6 Li s + 10 18.649808 1 Li s 98 -15.997804 6 Li s + 11 5.509314 1 Li px 13 5.454369 1 Li pz + 99 4.616271 6 Li px 101 4.553127 6 Li pz + 131 -4.322758 7 Li s 15 4.058108 1 Li px - Vector 44 Occ=0.000000D+00 E= 8.560743D-04 - MO Center= 1.2D+00, 2.5D-01, 1.2D+00, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 1.420862D-03 + MO Center= 7.5D-01, 8.6D-01, 7.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.392236 6 Li s 14 -20.335793 1 Li s - 98 15.174999 6 Li s 73 -9.342640 5 Li s - 10 -9.295870 1 Li s 131 -8.916017 7 Li s - 99 -4.527423 6 Li px 101 -4.463436 6 Li pz - 104 3.949467 6 Li py 69 -3.638612 5 Li s + 102 24.563064 6 Li s 73 -11.569321 5 Li s + 131 -11.402628 7 Li s 98 9.576032 6 Li s + 69 -4.658395 5 Li s 127 -4.653323 7 Li s + 104 3.037321 6 Li py 99 -2.910711 6 Li px + 101 -2.860785 6 Li pz 150 2.363225 8 H s - Vector 45 Occ=0.000000D+00 E= 4.545812D-03 - MO Center= -7.3D-03, 5.9D-01, -2.0D-03, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 4.997451D-03 + MO Center= -3.0D-03, 6.0D-01, -6.9D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -30.731943 7 Li s 73 30.480906 5 Li s - 134 4.465674 7 Li pz 74 -4.392951 5 Li px - 76 4.356806 5 Li pz 132 -4.341990 7 Li px - 53 3.844951 4 H s 33 -3.817063 2 H s - 75 -2.267187 5 Li py 133 2.251137 7 Li py + 73 30.239269 5 Li s 131 -30.250601 7 Li s + 134 4.415715 7 Li pz 74 -4.371917 5 Li px + 76 4.333850 5 Li pz 132 -4.298365 7 Li px + 33 -3.845245 2 H s 53 3.853455 4 H s + 75 -2.202855 5 Li py 133 2.157061 7 Li py - Vector 46 Occ=0.000000D+00 E= 8.377342D-03 - MO Center= 1.1D-02, 4.7D-01, 4.7D-03, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 8.631404D-03 + MO Center= 1.1D-02, 4.9D-01, 5.0D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.231228 5 Li s 127 11.262566 7 Li s - 98 -4.454000 6 Li s 10 -4.268660 1 Li s - 33 -3.416353 2 H s 53 -3.398427 4 H s - 71 -2.640720 5 Li py 129 -2.629080 7 Li py - 73 -2.292111 5 Li s 131 -2.285954 7 Li s + 69 11.188355 5 Li s 127 11.224160 7 Li s + 98 -4.413990 6 Li s 10 -4.219329 1 Li s + 33 -3.422936 2 H s 53 -3.414781 4 H s + 71 -2.637703 5 Li py 129 -2.630322 7 Li py + 73 -2.427757 5 Li s 131 -2.352034 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.440049D-02 - MO Center= 2.1D-02, 9.3D-01, 1.8D-02, r^2= 3.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.472491D-02 + MO Center= 2.0D-02, 9.3D-01, 1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.950420 5 Li s 131 -9.987826 7 Li s - 69 5.651834 5 Li s 127 -5.611189 7 Li s - 75 -2.943934 5 Li py 133 2.952047 7 Li py - 72 2.731109 5 Li pz 130 2.710791 7 Li pz - 70 -2.672639 5 Li px 128 -2.679886 7 Li px + 131 -9.445370 7 Li s 73 9.395458 5 Li s + 69 5.650421 5 Li s 127 -5.599921 7 Li s + 75 -2.935394 5 Li py 133 2.945963 7 Li py + 72 2.721386 5 Li pz 130 2.698079 7 Li pz + 70 -2.662641 5 Li px 128 -2.668069 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.265655D-02 - MO Center= -3.8D-02, -7.7D-01, -3.5D-02, r^2= 3.9D+01 + Vector 48 Occ=0.000000D+00 E= 2.305842D-02 + MO Center= -3.7D-02, -7.7D-01, -3.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.944183 1 Li s 102 26.697837 6 Li s - 131 -26.654045 7 Li s 73 -26.395696 5 Li s - 10 -5.840075 1 Li s 98 -5.476122 6 Li s - 104 4.693290 6 Li py 16 4.611488 1 Li py - 75 3.952564 5 Li py 133 3.964740 7 Li py + 14 28.394939 1 Li s 131 -27.441078 7 Li s + 102 27.053337 6 Li s 73 -26.424088 5 Li s + 10 -5.858137 1 Li s 98 -5.484203 6 Li s + 104 4.748462 6 Li py 16 4.671629 1 Li py + 133 4.084611 7 Li py 75 3.975549 5 Li py - Vector 49 Occ=0.000000D+00 E= 2.549885D-02 - MO Center= -1.3D-02, -2.3D-01, -7.9D-03, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 2.567992D-02 + MO Center= -1.7D-02, -2.2D-01, -3.8D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 34.089227 5 Li s 131 -34.050758 7 Li s - 69 -6.819933 5 Li s 127 6.832583 7 Li s - 75 -4.383263 5 Li py 133 4.333542 7 Li py - 134 4.324464 7 Li pz 74 -4.242693 5 Li px - 76 4.139223 5 Li pz 132 -4.091261 7 Li px + 73 35.042121 5 Li s 131 -34.117484 7 Li s + 127 6.837668 7 Li s 69 -6.746983 5 Li s + 75 -4.503002 5 Li py 74 -4.353874 5 Li px + 134 4.352173 7 Li pz 133 4.318629 7 Li py + 76 4.244241 5 Li pz 132 -4.122092 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.955985D-02 - MO Center= 9.6D-03, -3.4D-01, 5.4D-03, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.975897D-02 + MO Center= 1.0D-02, -3.4D-01, 6.0D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -67.829128 6 Li s 14 67.005631 1 Li s - 98 15.590017 6 Li s 10 -15.343306 1 Li s - 15 7.827796 1 Li px 17 7.740009 1 Li pz - 103 7.740378 6 Li px 105 7.607577 6 Li pz - 104 -5.059414 6 Li py 16 4.392367 1 Li py + 102 -68.510255 6 Li s 14 67.649670 1 Li s + 98 15.534860 6 Li s 10 -15.281959 1 Li s + 15 7.892555 1 Li px 17 7.806630 1 Li pz + 103 7.805641 6 Li px 105 7.673870 6 Li pz + 104 -5.126787 6 Li py 16 4.449412 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.586693D-02 - MO Center= 1.7D-02, -2.8D-01, 2.2D-02, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.597467D-02 + MO Center= 1.8D-02, -3.0D-01, 2.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.467519 5 Li s 127 7.501744 7 Li s - 10 -5.933095 1 Li s 43 -5.363372 3 H s - 33 5.297765 2 H s 53 5.279924 4 H s - 150 -5.131043 8 H s 98 -5.102142 6 Li s - 14 4.868721 1 Li s 73 -3.786600 5 Li s + 69 7.355582 5 Li s 127 7.388166 7 Li s + 10 -5.802718 1 Li s 33 5.293106 2 H s + 43 -5.314401 3 H s 53 5.275997 4 H s + 150 -5.086755 8 H s 98 -4.972647 6 Li s + 14 4.570835 1 Li s 73 -3.495972 5 Li s - Vector 52 Occ=0.000000D+00 E= 4.036262D-02 - MO Center= -2.2D-02, 1.7D-01, -3.4D-02, r^2= 2.5D+01 + Vector 52 Occ=0.000000D+00 E= 4.047159D-02 + MO Center= -2.2D-02, 1.8D-01, -3.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.088167 6 Li s 14 29.583021 1 Li s - 98 7.164841 6 Li s 10 -6.440892 1 Li s - 43 5.419357 3 H s 150 -5.039742 8 H s - 15 4.392860 1 Li px 103 4.386654 6 Li px - 17 4.358899 1 Li pz 105 4.285938 6 Li pz + 102 -29.611065 6 Li s 14 29.115746 1 Li s + 98 7.071725 6 Li s 10 -6.352687 1 Li s + 43 5.417959 3 H s 150 -5.039270 8 H s + 15 4.348640 1 Li px 103 4.342744 6 Li px + 17 4.316024 1 Li pz 105 4.243394 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.715444D-02 - MO Center= -8.1D-04, 2.2D-01, 4.0D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.738906D-02 + MO Center= 1.0D-04, 2.6D-01, 4.3D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.199022 1 Li s 131 -22.695676 7 Li s - 73 -22.580396 5 Li s 102 22.498453 6 Li s - 69 17.168383 5 Li s 127 17.252695 7 Li s - 10 -11.576472 1 Li s 98 -11.363004 6 Li s - 43 -8.023686 3 H s 150 -7.600030 8 H s + 14 23.411807 1 Li s 73 -22.876978 5 Li s + 131 -22.818264 7 Li s 102 22.691001 6 Li s + 127 17.345172 7 Li s 69 17.257358 5 Li s + 10 -11.623087 1 Li s 98 -11.409235 6 Li s + 43 -8.089838 3 H s 150 -7.661033 8 H s - Vector 54 Occ=0.000000D+00 E= 5.209356D-02 - MO Center= -1.0D-03, 3.3D-01, 1.3D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.226335D-02 + MO Center= -9.1D-04, 3.3D-01, 1.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.417268 6 Li pz 103 -2.373786 6 Li px - 17 -2.311577 1 Li pz 15 2.275315 1 Li px - 101 -2.007045 6 Li pz 13 1.950561 1 Li pz - 99 1.957771 6 Li px 11 -1.940389 1 Li px - 132 -1.850680 7 Li px 76 1.822413 5 Li pz + 105 2.449939 6 Li pz 103 -2.406339 6 Li px + 17 -2.342478 1 Li pz 15 2.304577 1 Li px + 101 -2.010249 6 Li pz 13 1.953232 1 Li pz + 99 1.961002 6 Li px 11 -1.942802 1 Li px + 132 -1.876457 7 Li px 76 1.848070 5 Li pz - Vector 55 Occ=0.000000D+00 E= 5.492080D-02 - MO Center= -7.4D-03, 2.1D-01, -9.4D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 5.500705D-02 + MO Center= -6.2D-03, 2.2D-01, -1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.879763 5 Li s 131 -7.904000 7 Li s - 69 -6.702657 5 Li s 127 6.653991 7 Li s - 71 2.890073 5 Li py 129 -2.872873 7 Li py - 53 2.446333 4 H s 33 -2.414043 2 H s - 75 -2.131058 5 Li py 133 2.129631 7 Li py + 73 8.068972 5 Li s 131 -8.000282 7 Li s + 69 -6.731086 5 Li s 127 6.640542 7 Li s + 71 2.899561 5 Li py 129 -2.877460 7 Li py + 53 2.449075 4 H s 33 -2.411340 2 H s + 75 -2.175415 5 Li py 133 2.160467 7 Li py - Vector 56 Occ=0.000000D+00 E= 6.086500D-02 - MO Center= -2.2D-02, -1.2D+00, -2.7D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.102727D-02 + MO Center= -2.2D-02, -1.2D+00, -2.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.377313 6 Li s 14 3.239502 1 Li s - 16 -2.786794 1 Li py 12 2.748217 1 Li py - 104 2.643941 6 Li py 100 -2.594492 6 Li py - 103 1.703332 6 Li px 105 1.707513 6 Li pz - 15 1.613352 1 Li px 17 1.566312 1 Li pz + 102 -3.370044 6 Li s 14 3.234667 1 Li s + 16 -2.830261 1 Li py 12 2.754762 1 Li py + 104 2.686542 6 Li py 100 -2.600175 6 Li py + 103 1.722448 6 Li px 105 1.726796 6 Li pz + 15 1.631483 1 Li px 17 1.583822 1 Li pz - Vector 57 Occ=0.000000D+00 E= 7.434235D-02 - MO Center= 4.3D-02, -9.1D-01, -6.6D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.447743D-02 + MO Center= 8.6D-02, -9.0D-01, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.445188 7 Li s 73 16.878254 5 Li s - 53 4.158273 4 H s 33 -3.393893 2 H s - 134 3.052048 7 Li pz 132 -2.920013 7 Li px - 74 -2.816994 5 Li px 76 2.786337 5 Li pz - 101 1.946284 6 Li pz 133 1.916895 7 Li py + 131 19.049277 7 Li s 73 -16.304295 5 Li s + 53 -4.454106 4 H s 134 -3.128814 7 Li pz + 33 3.060378 2 H s 132 2.991527 7 Li px + 74 2.755669 5 Li px 76 -2.727361 5 Li pz + 133 -1.987715 7 Li py 101 -1.966979 6 Li pz - Vector 58 Occ=0.000000D+00 E= 7.456031D-02 - MO Center= -4.6D-02, 2.3D-01, 6.5D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.466212D-02 + MO Center= -8.7D-02, 2.2D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -11.937959 5 Li s 14 11.139546 1 Li s - 102 10.906947 6 Li s 69 -9.820347 5 Li s - 127 -9.836676 7 Li s 131 -9.517565 7 Li s - 33 5.738945 2 H s 53 5.207947 4 H s - 43 3.968878 3 H s 150 3.772698 8 H s + 73 13.102272 5 Li s 14 -11.240516 1 Li s + 102 -11.011772 6 Li s 69 9.689277 5 Li s + 127 9.683550 7 Li s 131 8.563333 7 Li s + 33 -5.927535 2 H s 53 -4.960522 4 H s + 43 -3.897255 3 H s 150 -3.704358 8 H s - Vector 59 Occ=0.000000D+00 E= 9.364496D-02 - MO Center= -7.3D-03, 2.9D-02, -3.4D-03, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 9.378960D-02 + MO Center= -7.3D-03, 3.2D-02, -3.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.563872 1 Li s 102 -46.725360 6 Li s - 10 14.912376 1 Li s 98 -14.946396 6 Li s - 15 5.597729 1 Li px 17 5.526681 1 Li pz - 103 5.509024 6 Li px 105 5.413677 6 Li pz - 11 4.285834 1 Li px 13 4.232638 1 Li pz + 14 46.583712 1 Li s 102 -46.738001 6 Li s + 10 14.945242 1 Li s 98 -14.980901 6 Li s + 15 5.596283 1 Li px 17 5.524692 1 Li pz + 103 5.506479 6 Li px 105 5.410597 6 Li pz + 11 4.295135 1 Li px 13 4.241606 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.183837D-01 - MO Center= -1.6D-03, -4.8D-02, 8.3D-04, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.184956D-01 + MO Center= -1.8D-03, -5.0D-02, 1.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.055222 5 Li s 127 8.086677 7 Li s - 102 -6.118567 6 Li s 14 -5.743551 1 Li s - 131 5.760797 7 Li s 73 5.707539 5 Li s - 98 -4.914274 6 Li s 10 -4.751183 1 Li s - 100 -2.665235 6 Li py 12 -2.594949 1 Li py + 69 8.084054 5 Li s 127 8.116373 7 Li s + 102 -6.124467 6 Li s 14 -5.739379 1 Li s + 131 5.750110 7 Li s 73 5.719097 5 Li s + 98 -4.928240 6 Li s 10 -4.764464 1 Li s + 100 -2.671475 6 Li py 12 -2.601068 1 Li py - Vector 61 Occ=0.000000D+00 E= 1.479178D-01 - MO Center= -4.1D-03, -4.4D-01, -7.9D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.479641D-01 + MO Center= -4.1D-03, -4.4D-01, -8.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.444824 6 Li s 10 4.330516 1 Li s - 102 3.292018 6 Li s 14 3.271226 1 Li s - 73 -3.196379 5 Li s 131 -3.196722 7 Li s - 69 -2.579592 5 Li s 127 -2.590514 7 Li s - 100 1.952628 6 Li py 12 1.816476 1 Li py + 98 4.450052 6 Li s 10 4.335860 1 Li s + 102 3.311504 6 Li s 14 3.291150 1 Li s + 73 -3.220769 5 Li s 131 -3.210433 7 Li s + 69 -2.586786 5 Li s 127 -2.598069 7 Li s + 100 1.956151 6 Li py 12 1.819922 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.559151D-01 + Vector 62 Occ=0.000000D+00 E= 1.559163D-01 MO Center= 1.2D-02, 6.0D-01, 7.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.872096 5 Li dxy 145 -0.858358 7 Li dyz - 142 -0.851652 7 Li dxy 87 0.836371 5 Li dyz - 88 0.403289 5 Li dzz 141 -0.399040 7 Li dxx - 83 -0.365205 5 Li dxx 146 0.360042 7 Li dzz - 97 -0.350347 6 Li pz 7 -0.339407 1 Li px + 84 0.872059 5 Li dxy 145 -0.858324 7 Li dyz + 142 -0.851615 7 Li dxy 87 0.836331 5 Li dyz + 88 0.403337 5 Li dzz 141 -0.399088 7 Li dxx + 83 -0.365254 5 Li dxx 146 0.360089 7 Li dzz + 97 -0.350309 6 Li pz 7 -0.339375 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.700662D-01 + Vector 63 Occ=0.000000D+00 E= 1.700718D-01 MO Center= 8.6D-03, 3.4D-01, 1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.006133 2 H s 53 -2.012262 4 H s - 73 -1.963674 5 Li s 131 1.970065 7 Li s - 86 0.691416 5 Li dyy 144 -0.691678 7 Li dyy - 87 0.604200 5 Li dyz 127 0.598525 7 Li s - 142 -0.584054 7 Li dxy 65 0.573380 5 Li s + 33 2.005294 2 H s 53 -2.011203 4 H s + 73 -1.965306 5 Li s 131 1.966437 7 Li s + 86 0.691403 5 Li dyy 144 -0.691669 7 Li dyy + 87 0.604215 5 Li dyz 127 0.597731 7 Li s + 142 -0.584042 7 Li dxy 65 0.572764 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.809390D-01 + Vector 64 Occ=0.000000D+00 E= 1.809468D-01 MO Center= -2.0D-02, -3.4D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.918173 6 Li pz 7 0.913320 1 Li px - 9 -0.878269 1 Li pz 95 -0.863064 6 Li px - 117 -0.519554 6 Li dzz 28 0.514682 1 Li dyz - 112 0.508859 6 Li dxx 24 0.506061 1 Li dxx - 25 -0.499830 1 Li dxy 83 -0.499626 5 Li dxx + 97 0.918217 6 Li pz 7 0.913376 1 Li px + 9 -0.878569 1 Li pz 95 -0.863343 6 Li px + 117 -0.519718 6 Li dzz 28 0.514703 1 Li dyz + 112 0.509073 6 Li dxx 24 0.506222 1 Li dxx + 25 -0.499863 1 Li dxy 83 -0.499552 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.857052D-01 - MO Center= -1.7D-01, -4.3D-01, -1.7D-01, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.857278D-01 + MO Center= -1.8D-01, -4.3D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.440031 6 Li s 14 20.122454 1 Li s - 6 -3.397605 1 Li s 94 3.406215 6 Li s - 95 -3.004825 6 Li px 97 -2.938464 6 Li pz - 7 -2.894952 1 Li px 9 -2.863110 1 Li pz - 103 2.230410 6 Li px 15 2.216146 1 Li px + 102 -20.436394 6 Li s 14 20.116592 1 Li s + 6 -3.388417 1 Li s 94 3.397526 6 Li s + 95 -2.997474 6 Li px 97 -2.931295 6 Li pz + 7 -2.887019 1 Li px 9 -2.855238 1 Li pz + 103 2.228129 6 Li px 15 2.213665 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.908062D-01 + Vector 66 Occ=0.000000D+00 E= 1.908277D-01 MO Center= 1.6D-01, -1.8D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.780347 1 Li s 102 -3.764269 6 Li s - 32 2.888130 2 H s 52 2.880906 4 H s - 98 -2.232821 6 Li s 10 -2.200630 1 Li s - 43 2.046900 3 H s 150 1.650858 8 H s - 67 1.534305 5 Li py 125 1.538720 7 Li py + 14 3.790134 1 Li s 102 -3.762444 6 Li s + 32 2.889541 2 H s 52 2.882317 4 H s + 98 -2.239403 6 Li s 10 -2.201240 1 Li s + 43 2.047085 3 H s 150 1.650662 8 H s + 67 1.532438 5 Li py 125 1.536866 7 Li py - Vector 67 Occ=0.000000D+00 E= 1.976430D-01 + Vector 67 Occ=0.000000D+00 E= 1.976564D-01 MO Center= 1.5D-02, 9.5D-02, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.136450 2 H s 53 -2.129760 4 H s - 127 1.794365 7 Li s 69 -1.782350 5 Li s - 73 -1.320310 5 Li s 131 1.319693 7 Li s - 145 0.880907 7 Li dyz 84 -0.857800 5 Li dxy - 87 0.808617 5 Li dyz 142 -0.800453 7 Li dxy + 33 2.136293 2 H s 53 -2.129468 4 H s + 127 1.794884 7 Li s 69 -1.783386 5 Li s + 73 -1.315239 5 Li s 131 1.311822 7 Li s + 145 0.881463 7 Li dyz 84 -0.858414 5 Li dxy + 87 0.809246 5 Li dyz 142 -0.801021 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.130711D-01 - MO Center= -4.9D-02, -3.9D-01, -4.1D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.131144D-01 + MO Center= -4.9D-02, -3.9D-01, -4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.668092 1 Li s 131 -7.224813 7 Li s - 73 -7.131092 5 Li s 69 6.940377 5 Li s - 127 6.923815 7 Li s 10 -4.959964 1 Li s - 98 -4.655062 6 Li s 102 4.330530 6 Li s - 123 3.834078 7 Li s 65 3.808059 5 Li s + 14 9.662399 1 Li s 131 -7.243178 7 Li s + 73 -7.160492 5 Li s 69 6.936404 5 Li s + 127 6.918255 7 Li s 10 -4.952748 1 Li s + 98 -4.653888 6 Li s 102 4.383947 6 Li s + 123 3.830128 7 Li s 65 3.803411 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.151754D-01 - MO Center= 2.8D-02, -9.6D-01, 2.5D-02, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.152388D-01 + MO Center= 2.7D-02, -9.6D-01, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -34.810624 6 Li s 14 33.843523 1 Li s - 94 7.888762 6 Li s 6 -7.586119 1 Li s - 95 -6.265484 6 Li px 97 -6.143723 6 Li pz - 7 -6.089656 1 Li px 9 -6.002904 1 Li pz - 15 3.791606 1 Li px 103 3.761818 6 Li px + 102 -34.881562 6 Li s 14 33.925807 1 Li s + 94 7.890507 6 Li s 6 -7.592605 1 Li s + 95 -6.266608 6 Li px 97 -6.144800 6 Li pz + 7 -6.094415 1 Li px 9 -6.007576 1 Li pz + 15 3.797870 1 Li px 103 3.767248 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.179402D-01 + Vector 70 Occ=0.000000D+00 E= 2.179700D-01 MO Center= 1.7D-02, 6.0D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.205725 5 Li s 127 -5.230605 7 Li s - 73 3.154264 5 Li s 131 -3.138809 7 Li s - 52 -1.816331 4 H s 130 1.812635 7 Li pz - 32 1.802325 2 H s 72 1.794506 5 Li pz - 70 -1.777658 5 Li px 128 -1.770137 7 Li px + 127 -5.234822 7 Li s 69 5.207877 5 Li s + 73 3.143395 5 Li s 131 -3.121280 7 Li s + 52 -1.816616 4 H s 130 1.814001 7 Li pz + 32 1.802141 2 H s 72 1.795617 5 Li pz + 70 -1.778746 5 Li px 128 -1.771491 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.379501D-01 + Vector 71 Occ=0.000000D+00 E= 2.379667D-01 MO Center= -1.9D-02, -5.5D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.058639 1 Li dxx 112 1.049997 6 Li dxx - 29 -1.038806 1 Li dzz 117 -1.034417 6 Li dzz - 88 -0.489052 5 Li dzz 146 -0.489088 7 Li dzz - 83 0.428643 5 Li dxx 141 0.429529 7 Li dxx - 28 0.379975 1 Li dyz 25 -0.346931 1 Li dxy + 24 1.058477 1 Li dxx 112 1.049823 6 Li dxx + 29 -1.038813 1 Li dzz 117 -1.034408 6 Li dzz + 88 -0.488886 5 Li dzz 146 -0.488902 7 Li dzz + 83 0.429171 5 Li dxx 141 0.430034 7 Li dxx + 28 0.379855 1 Li dyz 25 -0.347089 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.394131D-01 - MO Center= -1.2D-02, 3.0D-01, -4.3D-03, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.394470D-01 + MO Center= -1.2D-02, 3.0D-01, -4.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.111052 6 Li s 14 4.033635 1 Li s - 131 -4.007660 7 Li s 73 -3.923984 5 Li s - 127 -3.298578 7 Li s 69 -3.279231 5 Li s - 96 -1.614271 6 Li py 8 -1.515718 1 Li py - 33 1.478695 2 H s 53 1.484762 4 H s + 102 4.121658 6 Li s 14 4.041038 1 Li s + 131 -4.013779 7 Li s 73 -3.935104 5 Li s + 127 -3.303624 7 Li s 69 -3.284610 5 Li s + 96 -1.611402 6 Li py 8 -1.512799 1 Li py + 33 1.482320 2 H s 53 1.488129 4 H s - Vector 73 Occ=0.000000D+00 E= 2.535818D-01 - MO Center= 5.2D-03, 2.7D-01, 1.6D-02, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.536408D-01 + MO Center= 4.9D-03, 2.7D-01, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.554157 7 Li s 14 8.421039 1 Li s - 73 -8.391717 5 Li s 102 8.029506 6 Li s - 123 4.522129 7 Li s 65 4.478559 5 Li s - 127 4.466324 7 Li s 69 4.429091 5 Li s - 96 -3.667578 6 Li py 8 -3.605280 1 Li py + 131 -8.600220 7 Li s 14 8.469163 1 Li s + 73 -8.445480 5 Li s 102 8.080726 6 Li s + 123 4.529992 7 Li s 65 4.484476 5 Li s + 127 4.463529 7 Li s 69 4.425319 5 Li s + 96 -3.673618 6 Li py 8 -3.611053 1 Li py - Vector 74 Occ=0.000000D+00 E= 2.573268D-01 - MO Center= -5.8D-03, 1.9D-01, -1.8D-03, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.573419D-01 + MO Center= -5.9D-03, 1.9D-01, -1.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.072302 1 Li s 102 -17.103306 6 Li s - 94 3.087043 6 Li s 6 -3.071104 1 Li s - 7 -2.862921 1 Li px 95 -2.860173 6 Li px - 9 -2.822706 1 Li pz 97 -2.817049 6 Li pz - 26 -2.381660 1 Li dxz 114 2.311638 6 Li dxz + 14 17.117515 1 Li s 102 -17.145765 6 Li s + 6 -3.076778 1 Li s 94 3.092005 6 Li s + 7 -2.866817 1 Li px 95 -2.863656 6 Li px + 9 -2.826570 1 Li pz 97 -2.820486 6 Li pz + 26 -2.382987 1 Li dxz 114 2.312735 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.841141D-01 - MO Center= -1.1D-02, -2.4D-01, -9.1D-03, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.841230D-01 + MO Center= -1.1D-02, -2.4D-01, -9.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.726690 6 Li s 14 15.444350 1 Li s - 98 8.279029 6 Li s 10 -8.098630 1 Li s - 6 -2.752884 1 Li s 94 2.748359 6 Li s - 7 -2.517318 1 Li px 149 -2.526538 8 H s - 95 -2.508993 6 Li px 9 -2.390966 1 Li pz + 102 -15.757048 6 Li s 14 15.473101 1 Li s + 98 8.276501 6 Li s 10 -8.096037 1 Li s + 6 -2.755743 1 Li s 94 2.751482 6 Li s + 7 -2.516243 1 Li px 149 -2.526126 8 H s + 95 -2.507957 6 Li px 9 -2.396220 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.847033D-01 - MO Center= 1.2D-02, 2.9D-01, -3.2D-03, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.847755D-01 + MO Center= 1.3D-02, 2.9D-01, -3.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.324299 5 Li s 131 -17.340294 7 Li s - 67 4.258189 5 Li py 125 -4.228434 7 Li py - 65 -3.925425 5 Li s 123 3.894950 7 Li s - 126 -2.790775 7 Li pz 66 2.755952 5 Li px - 68 -2.680569 5 Li pz 124 2.626172 7 Li px + 73 17.357750 5 Li s 131 -17.349775 7 Li s + 67 4.258582 5 Li py 125 -4.228050 7 Li py + 65 -3.925004 5 Li s 123 3.892010 7 Li s + 126 -2.787255 7 Li pz 66 2.755156 5 Li px + 68 -2.679281 5 Li pz 124 2.623132 7 Li px - Vector 77 Occ=0.000000D+00 E= 3.026189D-01 - MO Center= -7.0D-03, -2.5D-01, -8.9D-03, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.026389D-01 + MO Center= -6.9D-03, -2.5D-01, -8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.871796 5 Li s 131 -6.880689 7 Li s - 32 5.255566 2 H s 52 -5.247426 4 H s - 97 -2.364495 6 Li pz 9 -2.341456 1 Li pz - 95 2.324191 6 Li px 7 2.298765 1 Li px - 112 -1.391606 6 Li dxx 117 1.395030 6 Li dzz + 73 6.923276 5 Li s 131 -6.923579 7 Li s + 32 5.253334 2 H s 52 -5.245229 4 H s + 97 -2.369252 6 Li pz 9 -2.345989 1 Li pz + 95 2.328677 6 Li px 7 2.303330 1 Li px + 117 1.396030 6 Li dzz 24 1.385748 1 Li dxx - Vector 78 Occ=0.000000D+00 E= 3.296561D-01 + Vector 78 Occ=0.000000D+00 E= 3.296885D-01 MO Center= 1.7D-02, 4.9D-01, 1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.944994 7 Li s 69 3.916889 5 Li s - 43 -3.252199 3 H s 150 -3.156735 8 H s - 14 2.691240 1 Li s 73 -2.484025 5 Li s - 131 -2.444622 7 Li s 42 2.316863 3 H s - 102 2.261952 6 Li s 149 2.191471 8 H s + 127 3.949784 7 Li s 69 3.921689 5 Li s + 43 -3.255355 3 H s 150 -3.159507 8 H s + 14 2.689463 1 Li s 73 -2.484576 5 Li s + 131 -2.439937 7 Li s 42 2.309076 3 H s + 102 2.258835 6 Li s 149 2.184159 8 H s - Vector 79 Occ=0.000000D+00 E= 3.445151D-01 - MO Center= 4.8D-02, 3.3D-01, -3.0D-02, r^2= 9.8D+00 + Vector 79 Occ=0.000000D+00 E= 3.445320D-01 + MO Center= 4.8D-02, 3.3D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.532732 5 Li s 127 -2.466550 7 Li s - 131 -2.428419 7 Li s 52 -2.199339 4 H s - 32 2.061357 2 H s 73 1.664126 5 Li s - 123 -1.657171 7 Li s 65 1.597884 5 Li s - 67 -1.333815 5 Li py 88 -1.305886 5 Li dzz + 69 2.535155 5 Li s 127 -2.468131 7 Li s + 131 -2.425109 7 Li s 52 -2.197957 4 H s + 32 2.060666 2 H s 73 1.661609 5 Li s + 123 -1.657397 7 Li s 65 1.598200 5 Li s + 67 -1.333485 5 Li py 88 -1.305670 5 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.464106D-01 + Vector 80 Occ=0.000000D+00 E= 3.464411D-01 MO Center= -3.7D-02, 2.3D-01, 4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.027423 1 Li s 102 9.035374 6 Li s - 73 -8.910267 5 Li s 131 -8.641626 7 Li s - 42 4.425767 3 H s 149 4.152997 8 H s - 125 -3.162262 7 Li py 67 -3.041014 5 Li py - 98 -2.799682 6 Li s 10 -2.768012 1 Li s + 14 9.054509 1 Li s 102 9.060895 6 Li s + 73 -8.942124 5 Li s 131 -8.662340 7 Li s + 42 4.425112 3 H s 149 4.152338 8 H s + 125 -3.162489 7 Li py 67 -3.042749 5 Li py + 98 -2.804256 6 Li s 10 -2.773206 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.546308D-01 + Vector 81 Occ=0.000000D+00 E= 3.546447D-01 MO Center= -9.5D-03, 7.3D-01, 3.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.652306 7 Li s 69 5.566493 5 Li s - 43 -3.338372 3 H s 10 -3.102477 1 Li s - 42 -2.873963 3 H s 150 -2.843988 8 H s - 149 -2.780362 8 H s 126 -2.513026 7 Li pz - 66 -2.446408 5 Li px 98 -2.453015 6 Li s + 127 5.649122 7 Li s 69 5.563504 5 Li s + 43 -3.336625 3 H s 10 -3.096011 1 Li s + 42 -2.879728 3 H s 150 -2.842240 8 H s + 149 -2.785807 8 H s 126 -2.513922 7 Li pz + 66 -2.447240 5 Li px 98 -2.446080 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.584089D-01 - MO Center= -1.2D-02, -6.6D-01, -9.5D-03, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.584399D-01 + MO Center= -1.2D-02, -6.6D-01, -9.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.520623 6 Li s 14 5.902162 1 Li s - 73 -5.764158 5 Li s 131 -5.712451 7 Li s - 94 -3.673254 6 Li s 6 -3.594786 1 Li s - 117 1.624806 6 Li dzz 29 1.610584 1 Li dzz - 112 1.614310 6 Li dxx 24 1.588227 1 Li dxx + 102 6.533824 6 Li s 14 5.916420 1 Li s + 73 -5.778165 5 Li s 131 -5.724763 7 Li s + 94 -3.674633 6 Li s 6 -3.596315 1 Li s + 117 1.625150 6 Li dzz 29 1.610645 1 Li dzz + 112 1.614283 6 Li dxx 24 1.588603 1 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.619385D-01 - MO Center= -1.8D-01, 4.6D-01, 1.2D-02, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.619653D-01 + MO Center= -1.9D-01, 4.6D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -2.957522 6 Li pz 124 2.876495 7 Li px - 73 2.789163 5 Li s 95 2.704023 6 Li px - 131 -2.688300 7 Li s 7 -2.498574 1 Li px - 68 -2.427447 5 Li pz 9 2.378513 1 Li pz - 113 1.962471 6 Li dxy 126 1.907470 7 Li pz + 97 -2.953553 6 Li pz 124 2.879067 7 Li px + 73 2.850954 5 Li s 131 -2.744055 7 Li s + 95 2.698822 6 Li px 7 -2.484990 1 Li px + 68 -2.429122 5 Li pz 9 2.364348 1 Li pz + 113 1.961246 6 Li dxy 126 1.891837 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.622278D-01 - MO Center= 5.8D-02, 7.5D-03, 6.3D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.622506D-01 + MO Center= 5.8D-02, 1.2D-02, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.735905 7 Li s 73 6.576593 5 Li s - 69 -2.804212 5 Li s 127 2.607410 7 Li s - 52 -2.402318 4 H s 32 2.306023 2 H s - 126 -2.172183 7 Li pz 66 1.954668 5 Li px - 65 -1.795009 5 Li s 123 1.772559 7 Li s + 131 -6.716930 7 Li s 73 6.571510 5 Li s + 69 -2.792889 5 Li s 127 2.596151 7 Li s + 52 -2.395186 4 H s 32 2.299054 2 H s + 126 -2.189570 7 Li pz 66 1.966048 5 Li px + 7 1.783296 1 Li px 65 -1.787278 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.630093D-01 - MO Center= 1.4D-01, -6.9D-02, -1.1D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.630261D-01 + MO Center= 1.5D-01, -6.8D-02, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.876639 1 Li s 102 -5.690371 6 Li s - 98 4.397595 6 Li s 96 4.263644 6 Li py - 8 -4.239773 1 Li py 10 -4.067553 1 Li s - 68 -2.680443 5 Li pz 66 -2.459471 5 Li px - 124 -2.247688 7 Li px 114 -1.884167 6 Li dxz + 14 5.869565 1 Li s 102 -5.681856 6 Li s + 98 4.398298 6 Li s 96 4.263186 6 Li py + 8 -4.239558 1 Li py 10 -4.068599 1 Li s + 68 -2.682430 5 Li pz 66 -2.462325 5 Li px + 124 -2.245082 7 Li px 114 -1.884382 6 Li dxz - Vector 86 Occ=0.000000D+00 E= 3.744316D-01 - MO Center= 6.7D-03, -6.0D-01, 4.1D-03, r^2= 8.7D+00 + Vector 86 Occ=0.000000D+00 E= 3.744399D-01 + MO Center= 6.7D-03, -6.0D-01, 4.1D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.191371 6 Li dyz 28 -1.182378 1 Li dyz - 113 -1.179831 6 Li dxy 25 1.153016 1 Li dxy - 142 0.982853 7 Li dxy 87 -0.947936 5 Li dyz - 84 -0.937297 5 Li dxy 145 0.918833 7 Li dyz - 126 -0.771016 7 Li pz 124 -0.757870 7 Li px + 116 1.190440 6 Li dyz 28 -1.181474 1 Li dyz + 113 -1.178993 6 Li dxy 25 1.152040 1 Li dxy + 142 0.982151 7 Li dxy 87 -0.947192 5 Li dyz + 84 -0.936531 5 Li dxy 145 0.918111 7 Li dyz + 126 -0.769689 7 Li pz 124 -0.756587 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.871284D-01 - MO Center= 2.1D-04, -6.9D-02, -5.9D-03, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.871412D-01 + MO Center= 2.2D-04, -7.0D-02, -6.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.841003 4 H s 33 2.822089 2 H s - 52 2.308077 4 H s 32 -2.288581 2 H s - 95 -1.947299 6 Li px 7 -1.903705 1 Li px - 97 1.816067 6 Li pz 14 1.804077 1 Li s - 102 -1.777447 6 Li s 9 1.760136 1 Li pz + 53 -2.843155 4 H s 33 2.824139 2 H s + 52 2.310138 4 H s 32 -2.290708 2 H s + 95 -1.946126 6 Li px 7 -1.902498 1 Li px + 97 1.820375 6 Li pz 9 1.764403 1 Li pz + 14 1.748877 1 Li s 102 -1.721874 6 Li s - Vector 88 Occ=0.000000D+00 E= 3.875615D-01 - MO Center= 6.2D-04, 5.7D-01, 1.4D-02, r^2= 9.7D+00 + Vector 88 Occ=0.000000D+00 E= 3.875883D-01 + MO Center= 6.0D-04, 5.8D-01, 1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.935704 1 Li s 102 -13.716523 6 Li s - 98 -5.013022 6 Li s 10 4.766381 1 Li s - 15 2.001573 1 Li px 103 1.951301 6 Li px - 17 1.913391 1 Li pz 105 1.881325 6 Li pz - 117 1.265088 6 Li dzz 29 -1.212029 1 Li dzz + 14 13.947772 1 Li s 102 -13.727278 6 Li s + 98 -5.017380 6 Li s 10 4.770399 1 Li s + 15 2.003282 1 Li px 103 1.952890 6 Li px + 17 1.916595 1 Li pz 105 1.884462 6 Li pz + 117 1.262715 6 Li dzz 29 -1.209587 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.006254D-01 + Vector 89 Occ=0.000000D+00 E= 4.006332D-01 MO Center= 1.9D-02, -3.4D-02, 2.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.646897 5 Li s 127 5.654904 7 Li s - 10 -3.573100 1 Li s 150 -3.546252 8 H s - 43 -3.373041 3 H s 98 -2.754420 6 Li s - 102 2.346649 6 Li s 126 -2.119200 7 Li pz - 66 -2.083886 5 Li px 68 1.951866 5 Li pz + 69 5.650155 5 Li s 127 5.658084 7 Li s + 10 -3.574729 1 Li s 150 -3.548409 8 H s + 43 -3.374203 3 H s 98 -2.755830 6 Li s + 102 2.348945 6 Li s 126 -2.118958 7 Li pz + 66 -2.083759 5 Li px 68 1.951275 5 Li pz - Vector 90 Occ=0.000000D+00 E= 4.029145D-01 - MO Center= -2.9D-02, -3.1D-01, -2.6D-02, r^2= 9.5D+00 + Vector 90 Occ=0.000000D+00 E= 4.029289D-01 + MO Center= -2.9D-02, -3.0D-01, -2.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.896158 8 H s 42 -3.357678 3 H s - 150 -2.124950 8 H s 43 1.935190 3 H s - 124 -1.289333 7 Li px 68 -1.259985 5 Li pz - 141 -0.964453 7 Li dxx 88 -0.958175 5 Li dzz - 102 0.943382 6 Li s 14 -0.925748 1 Li s + 149 3.897668 8 H s 42 -3.358696 3 H s + 150 -2.126334 8 H s 43 1.938088 3 H s + 124 -1.289634 7 Li px 68 -1.260296 5 Li pz + 141 -0.964106 7 Li dxx 88 -0.957837 5 Li dzz + 102 0.940409 6 Li s 14 -0.922215 1 Li s - Vector 91 Occ=0.000000D+00 E= 4.121203D-01 - MO Center= -5.5D-03, 4.5D-01, 3.8D-04, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.121408D-01 + MO Center= -5.5D-03, 4.5D-01, 3.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.716434 5 Li s 127 8.753677 7 Li s - 10 -5.650273 1 Li s 98 -4.883857 6 Li s - 43 -4.127379 3 H s 150 -3.969050 8 H s - 42 2.579933 3 H s 149 2.229338 8 H s - 130 -2.089643 7 Li pz 70 -2.045592 5 Li px + 69 8.719113 5 Li s 127 8.756254 7 Li s + 10 -5.652728 1 Li s 98 -4.885003 6 Li s + 43 -4.128190 3 H s 150 -3.969912 8 H s + 42 2.581558 3 H s 149 2.231031 8 H s + 130 -2.090638 7 Li pz 70 -2.046509 5 Li px - Vector 92 Occ=0.000000D+00 E= 4.217201D-01 - MO Center= -1.2D-02, -4.2D-02, -1.3D-02, r^2= 9.2D+00 + Vector 92 Occ=0.000000D+00 E= 4.217259D-01 + MO Center= -1.2D-02, -4.3D-02, -1.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.910492 6 Li s 10 -5.040365 1 Li s - 14 -4.219172 1 Li s 102 4.145756 6 Li s - 43 3.579746 3 H s 42 -2.943005 3 H s - 150 -2.918473 8 H s 149 2.728515 8 H s - 115 -2.059266 6 Li dyy 27 1.955437 1 Li dyy + 98 5.914740 6 Li s 10 -5.043333 1 Li s + 14 -4.226780 1 Li s 102 4.152026 6 Li s + 43 3.579269 3 H s 42 -2.941994 3 H s + 150 -2.916977 8 H s 149 2.726793 8 H s + 115 -2.059539 6 Li dyy 27 1.955627 1 Li dyy - Vector 93 Occ=0.000000D+00 E= 4.399413D-01 + Vector 93 Occ=0.000000D+00 E= 4.399495D-01 MO Center= -1.6D-02, -7.5D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.314861 2 H s 53 4.309188 4 H s - 102 4.250465 6 Li s 14 4.145840 1 Li s - 73 -4.104082 5 Li s 131 -4.117069 7 Li s - 32 -3.073969 2 H s 52 -3.072173 4 H s - 42 -1.971349 3 H s 149 -1.932925 8 H s + 33 4.315439 2 H s 53 4.310125 4 H s + 102 4.261186 6 Li s 14 4.156506 1 Li s + 73 -4.116326 5 Li s 131 -4.126147 7 Li s + 32 -3.074171 2 H s 52 -3.072552 4 H s + 42 -1.970203 3 H s 149 -1.931830 8 H s - Vector 94 Occ=0.000000D+00 E= 4.425181D-01 + Vector 94 Occ=0.000000D+00 E= 4.425278D-01 MO Center= -3.4D-02, -3.8D-01, -2.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.779968 1 Li px 9 -2.792880 1 Li pz - 97 2.616729 6 Li pz 95 -2.561420 6 Li px - 28 -1.513812 1 Li dyz 25 1.503358 1 Li dxy - 116 1.438042 6 Li dyz 24 1.409203 1 Li dxx - 113 -1.415387 6 Li dxy 29 -1.398106 1 Li dzz + 7 2.780063 1 Li px 9 -2.792958 1 Li pz + 97 2.616406 6 Li pz 95 -2.561109 6 Li px + 28 -1.513807 1 Li dyz 25 1.503363 1 Li dxy + 116 1.437655 6 Li dyz 24 1.409193 1 Li dxx + 113 -1.415014 6 Li dxy 29 -1.398063 1 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.459644D-01 - MO Center= 9.5D-03, -5.3D-01, 1.2D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.459681D-01 + MO Center= 9.4D-03, -5.3D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 2.641077 5 Li py 125 -2.616063 7 Li py - 33 2.496237 2 H s 53 -2.485970 4 H s - 68 -2.240910 5 Li pz 126 -2.248505 7 Li pz - 124 2.222295 7 Li px 66 2.204377 5 Li px - 97 -2.126617 6 Li pz 95 2.090752 6 Li px + 67 2.641309 5 Li py 125 -2.616031 7 Li py + 33 2.496957 2 H s 53 -2.485708 4 H s + 68 -2.240858 5 Li pz 126 -2.248311 7 Li pz + 124 2.222278 7 Li px 66 2.204166 5 Li px + 97 -2.126913 6 Li pz 95 2.090920 6 Li px - Vector 96 Occ=0.000000D+00 E= 4.645251D-01 - MO Center= -9.6D-04, -3.2D-01, -1.9D-03, r^2= 7.9D+00 + Vector 96 Occ=0.000000D+00 E= 4.645279D-01 + MO Center= -9.7D-04, -3.2D-01, -1.9D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -3.756155 6 Li s 6 3.726333 1 Li s - 114 -2.918430 6 Li dxz 26 2.875521 1 Li dxz - 95 2.773705 6 Li px 7 2.720920 1 Li px - 97 2.715717 6 Li pz 9 2.695153 1 Li pz - 42 -2.451999 3 H s 14 2.396530 1 Li s + 94 -3.756232 6 Li s 6 3.726375 1 Li s + 114 -2.918542 6 Li dxz 26 2.875641 1 Li dxz + 95 2.773821 6 Li px 7 2.721015 1 Li px + 97 2.715840 6 Li pz 9 2.695255 1 Li pz + 42 -2.451861 3 H s 14 2.397138 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.413739D-01 - MO Center= -6.1D-04, 2.5D-01, 1.8D-03, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.414040D-01 + MO Center= -6.4D-04, 2.5D-01, 1.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.532025 6 Li s 73 -4.712074 5 Li s - 131 -4.731372 7 Li s 68 4.315092 5 Li pz - 124 4.265855 7 Li px 126 -4.263576 7 Li pz - 66 -4.170869 5 Li px 96 -4.041100 6 Li py - 8 -3.381468 1 Li py 14 2.810578 1 Li s + 102 6.543264 6 Li s 73 -4.722427 5 Li s + 131 -4.738941 7 Li s 68 4.315284 5 Li pz + 124 4.266035 7 Li px 126 -4.263688 7 Li pz + 66 -4.170988 5 Li px 96 -4.041737 6 Li py + 8 -3.381820 1 Li py 14 2.817159 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.648404D-01 + MO Center= -6.5D-03, -4.0D-01, -8.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.347108 1 Li s 102 -21.320115 6 Li s + 7 -6.230315 1 Li px 9 -6.147425 1 Li pz + 95 -5.734515 6 Li px 97 -5.629439 6 Li pz + 6 -4.290346 1 Li s 94 3.940215 6 Li s + 98 -3.467134 6 Li s 24 -3.334438 1 Li dxx + + Vector 99 Occ=0.000000D+00 E= 6.282477D-01 + MO Center= 7.9D-03, 1.3D-01, 9.0D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.494662 6 Li s 131 -6.291588 7 Li s + 14 6.236165 1 Li s 73 -6.256549 5 Li s + 65 4.054882 5 Li s 123 4.067522 7 Li s + 42 -3.494463 3 H s 149 -3.375994 8 H s + 126 -3.278354 7 Li pz 66 -3.208753 5 Li px + + Vector 100 Occ=0.000000D+00 E= 6.611773D-01 + MO Center= 3.7D-04, 1.2D-01, -1.8D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.117177 5 Li s 131 -8.136326 7 Li s + 126 -2.742468 7 Li pz 66 2.693413 5 Li px + 68 -2.644331 5 Li pz 124 2.605628 7 Li px + 67 2.573254 5 Li py 125 -2.554383 7 Li py + 86 -2.046760 5 Li dyy 144 2.038481 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.756992D-01 + MO Center= 7.3D-02, 6.5D-01, 4.4D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.021627 5 Li s 131 -1.925786 7 Li s + 67 1.700453 5 Li py 125 -1.615315 7 Li py + 86 -1.433987 5 Li dyy 144 1.341795 7 Li dyy + 52 1.176181 4 H s 32 -1.129178 2 H s + 84 -1.028986 5 Li dxy 145 1.015207 7 Li dyz + + Vector 102 Occ=0.000000D+00 E= 7.782922D-01 + MO Center= 2.0D-03, 1.0D+00, 6.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.022702 5 Li s 127 1.959076 7 Li s + 43 -1.630737 3 H s 98 -1.636743 6 Li s + 150 -1.363142 8 H s 126 -1.178294 7 Li pz + 10 -1.115573 1 Li s 66 -1.081372 5 Li px + 124 1.082725 7 Li px 68 1.054365 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.838765D-01 + MO Center= -1.8D-02, -8.3D-01, -1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.905732 1 Li s 98 -2.698309 6 Li s + 94 2.388718 6 Li s 6 -2.161127 1 Li s + 115 -1.253134 6 Li dyy 27 1.180799 1 Li dyy + 8 1.079626 1 Li py 150 1.049988 8 H s + 96 -1.003010 6 Li py 149 0.875180 8 H s + + Vector 104 Occ=0.000000D+00 E= 7.897522D-01 + MO Center= 2.6D-02, 4.1D-01, 2.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.296100 6 Li pz 95 1.277793 6 Li px + 9 1.000266 1 Li pz 7 -0.981288 1 Li px + 112 -0.787424 6 Li dxx 117 0.782754 6 Li dzz + 124 0.670011 7 Li px 68 -0.656753 5 Li pz + 29 0.640774 1 Li dzz 24 -0.634290 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 8.087748D-01 + MO Center= -5.9D-02, -5.7D-01, -5.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.617420 2 H s 52 -3.603083 4 H s + 65 -2.546728 5 Li s 123 2.545625 7 Li s + 131 1.806693 7 Li s 73 -1.781270 5 Li s + 127 -1.373382 7 Li s 69 1.359388 5 Li s + 86 1.248643 5 Li dyy 144 -1.254708 7 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.288345D-01 + MO Center= 1.3D-02, -1.5D-01, 1.4D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.027119 6 Li pz 9 -1.011264 1 Li pz + 95 -1.008513 6 Li px 7 0.997560 1 Li px + 112 0.947513 6 Li dxx 117 -0.949904 6 Li dzz + 24 0.896032 1 Li dxx 29 -0.896134 1 Li dzz + 37 -0.528784 2 H px 59 0.521391 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.366435D-01 + MO Center= -8.0D-03, -2.2D-01, 1.3D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.586080 3 H s 149 2.549136 8 H s + 6 1.866014 1 Li s 102 1.867816 6 Li s + 94 1.718273 6 Li s 127 -1.459395 7 Li s + 98 1.452033 6 Li s 69 -1.443454 5 Li s + 10 1.412164 1 Li s 73 -1.370370 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.962958D-01 + MO Center= 6.3D-03, -4.8D-01, 3.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.070944 1 Li s 94 3.720593 6 Li s + 102 2.602279 6 Li s 149 1.683474 8 H s + 115 -1.649486 6 Li dyy 27 -1.457020 1 Li dyy + 42 1.395506 3 H s 69 -1.281716 5 Li s + 127 -1.285339 7 Li s 112 -1.246341 6 Li dxx + + Vector 109 Occ=0.000000D+00 E= 8.999502D-01 + MO Center= -3.1D-03, -2.4D-01, -4.6D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.005220 2 H s 52 -3.012350 4 H s + 65 2.059816 5 Li s 123 -2.059659 7 Li s + 67 -0.812635 5 Li py 125 0.808906 7 Li py + 73 -0.798481 5 Li s 131 0.798739 7 Li s + 53 0.747621 4 H s 33 -0.743325 2 H s + + Vector 110 Occ=0.000000D+00 E= 9.226172D-01 + MO Center= 1.1D-02, 9.9D-01, 1.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.256605 1 Li s 102 -17.091911 6 Li s + 7 -2.819431 1 Li px 9 -2.785171 1 Li pz + 95 -2.693444 6 Li px 97 -2.639282 6 Li pz + 42 2.545659 3 H s 96 2.475737 6 Li py + 94 2.336864 6 Li s 8 -2.269736 1 Li py + + Vector 111 Occ=0.000000D+00 E= 9.799110D-01 + MO Center= -8.2D-04, 8.7D-02, 5.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.655849 7 Li s 65 3.634410 5 Li s + 32 -2.144312 2 H s 52 -2.139684 4 H s + 42 -2.111784 3 H s 149 -2.092742 8 H s + 69 -1.668861 5 Li s 127 -1.674691 7 Li s + 43 1.461592 3 H s 150 1.401544 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.058524D+00 + MO Center= -2.1D-02, -8.2D-01, -2.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.064284 6 Li s 131 -1.895901 7 Li s + 73 -1.876344 5 Li s 14 1.741517 1 Li s + 65 -1.594324 5 Li s 123 -1.591656 7 Li s + 108 1.223567 6 Li dxz 20 1.217460 1 Li dxz + 6 -1.094615 1 Li s 26 -1.024601 1 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.112728D+00 + MO Center= 1.6D-02, 8.0D-01, 3.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.608250 6 Li s 14 4.581547 1 Li s + 6 2.853513 1 Li s 94 -2.649569 6 Li s + 149 -1.484144 8 H s 10 1.388113 1 Li s + 42 1.387132 3 H s 98 -1.206623 6 Li s + 24 -1.141986 1 Li dxx 29 -1.136524 1 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.129603D+00 + MO Center= 1.6D-02, 4.8D-01, -1.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.850441 7 Li dxy 81 0.843870 5 Li dyz + 78 0.836087 5 Li dxy 139 -0.811548 7 Li dyz + 142 0.485938 7 Li dxy 87 -0.482471 5 Li dyz + 84 -0.470076 5 Li dxy 110 0.463286 6 Li dyz + 22 -0.458871 1 Li dyz 107 -0.456699 6 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.147869D+00 + MO Center= 4.1D-02, -1.4D-01, 2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.232713 6 Li s 6 3.736418 1 Li s + 14 -3.457116 1 Li s 65 -3.075171 5 Li s + 98 3.015190 6 Li s 123 -2.987404 7 Li s + 69 -2.718695 5 Li s 73 2.705216 5 Li s + 127 -2.686284 7 Li s 131 2.680072 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.151941D+00 + MO Center= -4.3D-02, 6.3D-01, -4.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.281638 6 Li s 14 -4.509862 1 Li s + 10 -2.756944 1 Li s 98 2.156353 6 Li s + 6 -1.920513 1 Li s 27 1.145819 1 Li dyy + 150 -0.969029 8 H s 94 0.941044 6 Li s + 115 -0.924035 6 Li dyy 78 -0.914096 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.167631D+00 + MO Center= -9.8D-03, 3.3D-01, -2.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.893661 7 Li s 65 4.847851 5 Li s + 127 -2.347479 7 Li s 69 2.320892 5 Li s + 131 1.967475 7 Li s 73 -1.926477 5 Li s + 141 1.442223 7 Li dxx 83 -1.418353 5 Li dxx + 88 -1.417194 5 Li dzz 146 1.417611 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.198782D+00 + MO Center= -2.4D-03, -8.7D-01, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.420047 6 Li s 14 4.347106 1 Li s + 94 2.527182 6 Li s 6 -2.285856 1 Li s + 10 -2.096250 1 Li s 98 2.005167 6 Li s + 96 1.327353 6 Li py 8 -1.229990 1 Li py + 113 -1.215190 6 Li dxy 116 -1.192739 6 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.207822D+00 + MO Center= 1.3D-02, 7.6D-01, 1.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 4.689276 7 Li s 69 4.658381 5 Li s + 123 2.951446 7 Li s 65 2.897191 5 Li s + 43 -2.855954 3 H s 150 -2.789870 8 H s + 98 -2.111753 6 Li s 10 -1.729291 1 Li s + 33 -1.452428 2 H s 53 -1.454515 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.222782D+00 + MO Center= -2.3D-02, -8.2D-01, -1.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.667986 1 Li dxx 23 -0.662150 1 Li dzz + 106 0.661466 6 Li dxx 111 -0.662324 6 Li dzz + 112 -0.327114 6 Li dxx 29 0.315097 1 Li dzz + 117 0.312362 6 Li dzz 24 -0.300942 1 Li dxx + 57 0.268120 4 H px 37 -0.265962 2 H px + + Vector 121 Occ=0.000000D+00 E= 1.225862D+00 + MO Center= 2.3D-03, -4.8D-01, -3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.199647 1 Li s 94 -4.200888 6 Li s + 14 -2.921787 1 Li s 102 2.778175 6 Li s + 10 2.448423 1 Li s 98 -2.216939 6 Li s + 7 1.082998 1 Li px 9 1.009241 1 Li pz + 97 0.965269 6 Li pz 95 0.925626 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.233598D+00 + MO Center= -3.6D-02, -7.3D-01, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.303451 1 Li pz 95 -1.293891 6 Li px + 97 1.270615 6 Li pz 7 1.235813 1 Li px + 113 -1.212923 6 Li dxy 116 1.212325 6 Li dyz + 28 -1.184758 1 Li dyz 25 1.147218 1 Li dxy + 22 0.956278 1 Li dyz 107 0.932889 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.244964D+00 + MO Center= 2.9D-02, 8.1D-02, -1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.969073 5 Li s 123 2.891581 7 Li s + 6 -2.148306 1 Li s 94 -2.018141 6 Li s + 14 1.722088 1 Li s 73 -1.541485 5 Li s + 131 -1.488576 7 Li s 102 1.331813 6 Li s + 8 -0.908231 1 Li py 96 -0.870633 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.256010D+00 + MO Center= 2.2D-02, -7.2D-02, 1.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.397725 5 Li s 131 -2.390612 7 Li s + 123 -2.350911 7 Li s 65 2.337255 5 Li s + 32 -1.580594 2 H s 52 1.581696 4 H s + 85 1.554239 5 Li dxz 143 -1.560534 7 Li dxz + 126 -1.472500 7 Li pz 66 1.443891 5 Li px + + Vector 125 Occ=0.000000D+00 E= 1.261681D+00 + MO Center= -2.4D-02, 3.2D-01, 3.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.893034 7 Li s 65 2.828350 5 Li s + 131 2.594045 7 Li s 73 -2.557458 5 Li s + 125 1.264852 7 Li py 67 -1.247107 5 Li py + 126 1.046070 7 Li pz 66 -1.012844 5 Li px + 68 0.993558 5 Li pz 124 -0.989833 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.303153D+00 + MO Center= 2.7D-02, -7.7D-01, -5.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.172371 1 Li s 94 -6.160531 6 Li s + 115 2.192326 6 Li dyy 27 -2.180414 1 Li dyy + 98 -1.958558 6 Li s 10 1.909768 1 Li s + 114 -1.576651 6 Li dxz 26 1.541622 1 Li dxz + 29 -1.419838 1 Li dzz 24 -1.386591 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.305419D+00 + MO Center= -3.2D-02, 8.6D-01, 5.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.645399 7 Li dxx 82 0.607872 5 Li dzz + 140 0.587812 7 Li dzz 77 -0.549805 5 Li dxx + 6 -0.460565 1 Li s 94 0.453712 6 Li s + 154 -0.427040 8 H px 49 -0.417984 3 H pz + 156 0.414862 8 H pz 47 0.392061 3 H px + + Vector 128 Occ=0.000000D+00 E= 1.340120D+00 + MO Center= -9.9D-04, -2.5D-01, -2.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.583882 6 Li s 73 -2.553262 5 Li s + 14 2.500515 1 Li s 131 -2.512547 7 Li s + 33 1.917293 2 H s 53 1.871519 4 H s + 32 -1.346331 2 H s 52 -1.309308 4 H s + 10 -1.077931 1 Li s 98 -1.044010 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.343713D+00 + MO Center= -1.5D-02, -8.2D-02, 9.1D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.758422 7 Li s 73 1.639884 5 Li s + 123 -1.471113 7 Li s 65 1.459693 5 Li s + 53 0.911223 4 H s 33 -0.821812 2 H s + 137 0.677889 7 Li dxz 79 -0.667506 5 Li dxz + 52 -0.623081 4 H s 144 0.605181 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.386720D+00 + MO Center= 3.0D-02, 8.8D-01, 3.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.124709 1 Li s 102 -6.012429 6 Li s + 43 2.254320 3 H s 150 -2.260814 8 H s + 149 2.038282 8 H s 42 -2.009004 3 H s + 94 -1.533624 6 Li s 6 1.484994 1 Li s + 154 -1.350466 8 H px 47 -1.333037 3 H px + + Vector 131 Occ=0.000000D+00 E= 1.441769D+00 + MO Center= -2.9D-03, 1.1D-01, -1.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.667740 7 Li s 73 4.639356 5 Li s + 123 -3.647402 7 Li s 65 3.587938 5 Li s + 144 1.818841 7 Li dyy 86 -1.801331 5 Li dyy + 146 1.676154 7 Li dzz 83 -1.635917 5 Li dxx + 141 1.638744 7 Li dxx 88 -1.624471 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.457900D+00 + MO Center= -8.6D-03, -2.3D-01, -4.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.172150 1 Li s 94 3.166280 6 Li s + 65 2.790152 5 Li s 123 2.716884 7 Li s + 69 -2.469225 5 Li s 127 -2.465661 7 Li s + 102 -2.418257 6 Li s 73 2.236435 5 Li s + 14 -2.169425 1 Li s 131 2.163684 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.535832D+00 + MO Center= -6.1D-03, -2.5D-02, -1.8D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.835933 1 Li s 94 13.664646 6 Li s + 65 11.996794 5 Li s 123 11.894212 7 Li s + 24 -4.470221 1 Li dxx 29 -4.465726 1 Li dzz + 112 -4.399678 6 Li dxx 117 -4.390803 6 Li dzz + 83 -4.347147 5 Li dxx 88 -4.368045 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.570888D+00 + MO Center= 1.1D-02, 7.0D-01, 9.9D-03, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.431683 5 Li s 123 -16.415061 7 Li s + 86 -6.183780 5 Li dyy 144 6.168515 7 Li dyy + 83 -5.987421 5 Li dxx 88 -5.968260 5 Li dzz + 146 5.989137 7 Li dzz 141 5.951744 7 Li dxx + 61 -2.980018 5 Li s 119 2.974944 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.642299D+00 + MO Center= 4.8D-03, -1.4D-01, 1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.494249 6 Li s 6 12.142200 1 Li s + 123 -10.002085 7 Li s 65 -9.877013 5 Li s + 115 -5.345701 6 Li dyy 27 -5.152016 1 Li dyy + 112 -5.029854 6 Li dxx 117 -5.025321 6 Li dzz + 24 -4.897053 1 Li dxx 29 -4.904686 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.660908D+00 + MO Center= -3.0D-02, -1.0D+00, -3.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.839729 1 Li s 102 -13.731527 6 Li s + 6 13.482676 1 Li s 94 -13.331242 6 Li s + 24 -6.385676 1 Li dxx 29 -6.363746 1 Li dzz + 112 6.282726 6 Li dxx 117 6.255484 6 Li dzz + 27 -5.707236 1 Li dyy 115 5.648680 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.355759D+00 + MO Center= -1.2D-02, -1.0D+00, -3.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.048609 4 H s 32 2.033684 2 H s + 51 -1.889551 4 H s 31 -1.876358 2 H s + 53 -1.869203 4 H s 33 -1.858227 2 H s + 14 -1.818332 1 Li s 102 -1.814797 6 Li s + 131 1.813084 7 Li s 73 1.788250 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.419557D+00 + MO Center= -2.7D-02, -1.0D+00, -1.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.972094 2 H s 52 1.958933 4 H s + 73 -1.954456 5 Li s 131 1.955106 7 Li s + 31 1.883821 2 H s 51 -1.870320 4 H s + 33 1.516771 2 H s 53 -1.503972 4 H s + 30 -1.157928 2 H s 50 1.149717 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.488836D+00 + MO Center= 5.6D-02, 1.5D+00, 6.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.739081 8 H s 41 2.650303 3 H s + 94 2.118555 6 Li s 6 -2.083806 1 Li s + 149 1.826672 8 H s 42 -1.788445 3 H s + 150 -1.299482 8 H s 147 1.208786 8 H s + 43 1.160964 3 H s 40 -1.154285 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.614492D+00 + MO Center= 2.2D-02, 1.6D+00, 3.0D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.816679 5 Li s 127 2.825861 7 Li s + 43 -2.351530 3 H s 150 -2.209685 8 H s + 41 -2.026765 3 H s 42 1.975391 3 H s + 148 -1.895098 8 H s 149 1.869730 8 H s + 10 -1.399530 1 Li s 98 -1.398447 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.365268D+00 + MO Center= 3.8D-02, 1.5D+00, 4.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.649187 3 H px 46 0.638598 3 H pz + 151 -0.640624 8 H px 153 -0.629627 8 H pz + 65 0.576443 5 Li s 123 0.576483 7 Li s + 47 -0.473437 3 H px 154 0.471938 8 H px + 49 -0.465837 3 H pz 156 0.463666 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.772815D+00 + MO Center= 1.8D-02, 1.1D+00, 2.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.799359 6 Li s 14 2.753753 1 Li s + 42 0.886678 3 H s 45 0.832144 3 H py + 149 -0.827125 8 H s 152 -0.809814 8 H py + 96 0.788100 6 Li py 94 0.755149 6 Li s + 48 -0.729193 3 H py 8 -0.719894 1 Li py + + Vector 143 Occ=0.000000D+00 E= 3.777471D+00 + MO Center= 5.0D-02, 1.6D+00, 5.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.655991 8 H pz 151 -0.644921 8 H px + 46 -0.641246 3 H pz 44 0.633291 3 H px + 156 -0.571786 8 H pz 49 0.568279 3 H pz + 154 0.567955 8 H px 47 -0.555316 3 H px + 68 -0.204970 5 Li pz 124 0.198004 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.788134D+00 + MO Center= -9.3D-03, -6.1D-01, -1.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.699294 6 Li s 14 5.647960 1 Li s + 94 1.429058 6 Li s 6 -1.371036 1 Li s + 98 -1.105597 6 Li s 10 1.074097 1 Li s + 7 -0.940302 1 Li px 95 -0.933221 6 Li px + 9 -0.926789 1 Li pz 97 -0.916448 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.799200D+00 + MO Center= 1.4D-02, -3.5D-01, 4.1D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.271184 1 Li s 52 -1.234481 4 H s + 32 -1.225335 2 H s 94 1.222752 6 Li s + 69 -1.061462 5 Li s 127 -1.063863 7 Li s + 149 0.912984 8 H s 42 0.872569 3 H s + 65 0.816282 5 Li s 123 0.810089 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817744D+00 + MO Center= -2.1D-02, -1.1D+00, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.670130 6 Li pz 9 -0.659162 1 Li pz + 95 -0.659592 6 Li px 7 0.652604 1 Li px + 34 0.653880 2 H px 54 -0.652871 4 H px + 36 0.640175 2 H pz 56 -0.640279 4 H pz + 37 -0.524477 2 H px 57 0.523942 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.839766D+00 + MO Center= -2.5D-02, -1.1D+00, -2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.096896 2 H s 52 -1.087142 4 H s + 35 -0.927584 2 H py 55 0.923754 4 H py + 123 -0.903669 7 Li s 65 0.894991 5 Li s + 67 -0.859495 5 Li py 125 0.857932 7 Li py + 38 0.793342 2 H py 58 -0.789508 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.853551D+00 + MO Center= -6.4D-02, -1.0D+00, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.479570 2 H s 52 -1.469451 4 H s + 131 -1.216428 7 Li s 73 1.190683 5 Li s + 36 0.669797 2 H pz 34 -0.658585 2 H px + 56 0.644736 4 H pz 54 -0.634438 4 H px + 39 -0.580112 2 H pz 9 -0.576644 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.855516D+00 + MO Center= 2.3D-02, -1.1D+00, -6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.728636 1 Li s 10 0.675117 1 Li s + 98 0.672040 6 Li s 67 -0.638388 5 Li py + 73 -0.632519 5 Li s 125 -0.634057 7 Li py + 69 -0.582602 5 Li s 131 -0.576837 7 Li s + 55 0.561078 4 H py 35 0.557120 2 H py + + Vector 150 Occ=0.000000D+00 E= 3.990687D+00 + MO Center= 3.3D-02, 1.5D+00, 3.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.061512 5 Li s 123 -1.051214 7 Li s + 73 -0.869596 5 Li s 131 0.871393 7 Li s + 46 -0.645400 3 H pz 44 0.635658 3 H px + 153 -0.634315 8 H pz 151 0.622129 8 H px + 49 0.527885 3 H pz 47 -0.520372 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.019724D+00 + MO Center= 1.6D-02, 7.7D-01, 2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.411780 3 H s 149 1.378098 8 H s + 127 1.076693 7 Li s 69 1.066781 5 Li s + 32 1.060268 2 H s 52 1.055969 4 H s + 45 0.785053 3 H py 152 0.765182 8 H py + 43 -0.744583 3 H s 150 -0.723533 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.322712D+00 + MO Center= 1.5D-02, 3.5D-01, 1.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.657691 5 Li s 123 2.648987 7 Li s + 94 -1.355974 6 Li s 6 -1.287855 1 Li s + 60 -0.973147 5 Li s 118 -0.970655 7 Li s + 61 0.853210 5 Li s 119 0.851853 7 Li s + 89 0.635401 6 Li s 1 0.615053 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.362641D+00 + MO Center= -3.7D-02, -1.0D+00, -4.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.350499 1 Li s 94 -3.308801 6 Li s + 14 -1.881494 1 Li s 102 1.864627 6 Li s + 1 -1.177802 1 Li s 89 1.156311 6 Li s + 2 1.032711 1 Li s 90 -1.013268 6 Li s + 98 1.007474 6 Li s 10 -0.996067 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.389504D+00 + MO Center= 1.3D-02, 9.5D-01, 2.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.625245 5 Li s 123 -2.627663 7 Li s + 60 -1.127053 5 Li s 118 1.128773 7 Li s + 61 0.984072 5 Li s 119 -0.986290 7 Li s + 77 -0.654382 5 Li dxx 80 -0.654799 5 Li dyy + 82 -0.657511 5 Li dzz 135 0.655919 7 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.440654D+00 + MO Center= -3.8D-03, -4.9D-01, -3.0D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.158723 6 Li s 6 2.135036 1 Li s + 123 1.414871 7 Li s 65 1.405445 5 Li s + 89 -0.974985 6 Li s 1 -0.962143 1 Li s + 90 0.828851 6 Li s 2 0.816258 1 Li s + 106 -0.628296 6 Li dxx 111 -0.628024 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.952850D+00 + MO Center= 4.2D-02, 1.6D+00, 5.0D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.432111 6 Li s 14 1.400826 1 Li s + 42 -1.182370 3 H s 149 1.184181 8 H s + 43 0.854790 3 H s 150 -0.827048 8 H s + 154 -0.774169 8 H px 47 -0.768445 3 H px + 156 -0.761304 8 H pz 49 -0.755437 3 H pz alpha - beta orbital overlaps @@ -11138,27 +17418,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 25 - overlap 0.846 0.731 0.714 0.980 0.981 0.984 0.943 0.857 0.902 0.559 + overlap 0.846 0.734 0.717 0.980 0.981 0.984 0.942 0.854 0.904 0.625 alpha 21 22 23 24 25 26 27 28 29 30 beta 26 23 27 22 20 21 24 29 28 30 - overlap 0.520 0.886 0.856 0.813 0.686 0.869 0.697 0.854 0.917 0.941 + overlap 0.562 0.888 0.833 0.808 0.695 0.847 0.702 0.854 0.925 0.942 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 38 39 37 41 - overlap 0.978 0.829 0.977 0.945 0.923 0.990 0.938 0.881 0.977 0.917 + beta 31 32 33 34 35 38 36 37 39 40 + overlap 0.978 0.848 0.979 0.858 0.807 0.918 0.988 0.978 0.871 0.940 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 45 44 47 46 48 52 49 - overlap 0.940 0.969 0.690 0.944 0.715 0.926 0.885 0.838 0.916 0.962 + beta 41 42 43 45 44 47 46 48 52 49 + overlap 0.890 0.969 0.885 0.950 0.922 0.927 0.885 0.836 0.917 0.961 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 54 53 55 56 57 58 59 60 - overlap 0.884 0.942 0.978 0.843 0.923 0.909 0.946 0.988 0.961 0.976 + overlap 0.881 0.942 0.978 0.840 0.923 0.910 0.941 0.983 0.960 0.976 alpha 61 62 63 64 65 66 67 68 69 70 @@ -11168,12 +17448,12 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.991 0.970 0.979 0.956 0.961 0.977 0.977 0.900 0.977 0.914 + overlap 0.991 0.971 0.979 0.956 0.961 0.977 0.977 0.900 0.977 0.914 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 85 90 84 82 86 83 87 88 89 - overlap 0.791 0.762 0.615 0.897 0.894 0.895 0.813 0.978 0.699 0.893 + overlap 0.792 0.762 0.615 0.894 0.895 0.897 0.812 0.978 0.700 0.894 alpha 91 92 93 94 95 96 97 98 99 100 @@ -11218,13 +17498,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00363613 y = -0.05343529 z = -0.00418852 + x = -0.00363700 y = -0.05343741 z = -0.00418943 moments of inertia (a.u.) ------------------ - 266.812656693525 -1.101064324134 55.103085760500 - -1.101064324134 293.219305795575 -0.493795598359 - 55.103085760500 -0.493795598359 264.863773418917 + 266.811561786914 -1.101068140103 55.102683030055 + -1.101068140103 293.217330905493 -0.493830304949 + 55.102683030055 -0.493830304949 264.862643433794 Multipole analysis of the density --------------------------------- @@ -11233,18 +17513,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.005283 -0.013701 0.026757 -0.007773 - 1 0 1 0 0.690515 -0.925095 1.294680 0.320929 - 1 0 0 1 0.004005 -0.020299 0.032688 -0.008384 + 1 1 0 0 0.005281 -0.013697 0.026760 -0.007782 + 1 0 1 0 0.690496 -0.925095 1.294685 0.320907 + 1 0 0 1 0.004003 -0.020295 0.032691 -0.008393 - 2 2 0 0 -5.430170 -40.349991 -33.357512 68.277332 - 2 1 1 0 0.025838 -0.345862 -0.436069 0.807769 - 2 1 0 1 -2.270956 11.412443 14.597762 -28.281161 - 2 0 2 0 -9.060016 -40.873625 -33.913071 65.726680 - 2 0 1 1 -0.027463 -0.261416 -0.330998 0.564951 - 2 0 0 2 -5.335550 -40.745817 -33.846093 69.256361 + 2 2 0 0 -5.430101 -40.349663 -33.357322 68.276885 + 2 1 1 0 0.025839 -0.345861 -0.436071 0.807771 + 2 1 0 1 -2.270876 11.412405 14.597652 -28.280933 + 2 0 2 0 -9.059854 -40.873420 -33.912977 65.726543 + 2 0 1 1 -0.027459 -0.261421 -0.331006 0.564968 + 2 0 0 2 -5.335478 -40.745496 -33.845907 69.255926 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 24.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -11260,26 +17600,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.831834 -1.883794 -1.812511 0.007416 0.007328 0.007339 - 2 h -2.199665 -2.047141 2.147133 -0.001918 -0.002929 0.001869 - 3 h -0.697533 3.003735 -0.669460 -0.004751 -0.001972 -0.004630 - 4 h 2.122895 -2.024636 -2.241823 0.001853 -0.002948 -0.001938 - 5 li 2.552814 1.704711 -2.542588 -0.006974 -0.002458 0.007011 - 6 li 1.757724 -2.007616 1.722152 -0.007232 0.007892 -0.007041 - 7 li -2.505972 1.676129 2.601392 0.006985 -0.002449 -0.007148 - 8 h 0.848335 2.920680 0.850430 0.004621 -0.002464 0.004539 + 1 li -1.831827 -1.883800 -1.812505 0.007416 0.007328 0.007339 + 2 h -2.199657 -2.047130 2.147126 -0.001918 -0.002929 0.001869 + 3 h -0.697541 3.003734 -0.669468 -0.004752 -0.001972 -0.004631 + 4 h 2.122888 -2.024625 -2.241815 0.001852 -0.002947 -0.001938 + 5 li 2.552803 1.704708 -2.542582 -0.006974 -0.002458 0.007011 + 6 li 1.757717 -2.007616 1.722146 -0.007232 0.007892 -0.007041 + 7 li -2.505966 1.676127 2.601381 0.006985 -0.002449 -0.007149 + 8 h 0.848348 2.920670 0.850442 0.004622 -0.002464 0.004540 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.40 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 6.47 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -29.66870667 -1.4D-02 0.00789 0.00526 0.17835 0.28783 189.8 +@ 2 -29.66870608 -1.4D-02 0.00789 0.00526 0.17835 0.28782 13.4 @@ -11314,9 +17654,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11340,7 +17680,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11352,1012 +17692,1627 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 183.3 - Time prior to 1st pass: 183.3 + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999955309286 + Grid integrated density: 14.999955313675 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6708035426 -5.05D+01 1.16D-03 2.04D-04 187.9 + d= 0,ls=0.0,diis 1 -29.6708029740 -5.05D+01 1.16D-03 2.04D-04 13.9 3.00D-04 1.85D-04 - Grid integrated density: 14.999955527048 + Grid integrated density: 14.999955531537 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6709051521 -1.02D-04 2.57D-04 5.64D-05 192.4 - 8.89D-05 4.79D-05 - Grid integrated density: 14.999955253084 + d= 0,ls=0.0,diis 2 -29.6709045874 -1.02D-04 2.58D-04 5.64D-05 14.1 + 8.88D-05 4.79D-05 + Grid integrated density: 14.999955257434 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6709597438 -5.46D-05 6.72D-05 5.69D-06 196.9 + d= 0,ls=0.0,diis 3 -29.6709591998 -5.46D-05 6.70D-05 5.69D-06 14.3 2.93D-05 4.41D-06 - Grid integrated density: 14.999955273322 + Grid integrated density: 14.999955277761 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6709669431 -7.20D-06 1.54D-05 1.35D-07 201.4 - 2.97D-06 7.82D-08 - Grid integrated density: 14.999955271519 + d= 0,ls=0.0,diis 4 -29.6709664007 -7.20D-06 1.54D-05 1.36D-07 14.6 + 2.97D-06 7.83D-08 + Grid integrated density: 14.999955275890 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6709670612 -1.18D-07 2.69D-06 1.26D-08 206.0 - 1.20D-06 9.22D-09 + d= 0,ls=0.0,diis 5 -29.6709665189 -1.18D-07 2.78D-06 1.27D-08 14.8 + 1.20D-06 9.26D-09 - Total DFT energy = -29.670967061196 - One electron energy = -80.206851677967 - Coulomb energy = 35.513268624169 - Exchange-Corr. energy = -5.842994404471 - Nuclear repulsion energy = 20.865610397072 + Total DFT energy = -29.670966518858 + One electron energy = -80.206923755012 + Coulomb energy = 35.513307229210 + Exchange-Corr. energy = -5.842994692622 + Nuclear repulsion energy = 20.865644699566 - Numeric. integr. density = 14.999955271519 + Numeric. integr. density = 14.999955275890 - Total iterative time = 22.7s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.785924D+00 + Vector 1 Occ=1.000000D+00 E=-1.785923D+00 MO Center= 1.4D+00, 9.1D-01, -1.4D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586516 5 Li s 61 0.430948 5 Li s + 60 0.586516 5 Li s 61 0.430949 5 Li s + 65 0.092715 5 Li s 83 -0.047546 5 Li dxx + 88 -0.047524 5 Li dzz 86 -0.046664 5 Li dyy + 118 0.039544 7 Li s 131 0.035855 7 Li s + 119 0.028236 7 Li s 69 0.027092 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.785719D+00 + Vector 2 Occ=1.000000D+00 E=-1.785718D+00 MO Center= -1.3D+00, 9.0D-01, 1.4D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586502 7 Li s 119 0.431043 7 Li s + 118 0.586503 7 Li s 119 0.431043 7 Li s + 123 0.093346 7 Li s 146 -0.047241 7 Li dzz + 141 -0.046888 7 Li dxx 144 -0.046611 7 Li dyy + 60 -0.039380 5 Li s 73 0.036498 5 Li s + 61 -0.029760 5 Li s 127 0.027226 7 Li s Vector 3 Occ=1.000000D+00 E=-1.770312D+00 MO Center= -4.4D-01, -1.0D+00, -4.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498269 1 Li s 2 0.365150 1 Li s - 89 0.311457 6 Li s 90 0.229030 6 Li s + 1 0.498283 1 Li s 2 0.365161 1 Li s + 89 0.311434 6 Li s 90 0.229014 6 Li s + 6 0.086346 1 Li s 94 0.064623 6 Li s + 102 -0.060333 6 Li s 24 -0.042673 1 Li dxx + 29 -0.042655 1 Li dzz 27 -0.041781 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.769657D+00 MO Center= 4.0D-01, -1.1D+00, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.498787 6 Li s 90 0.363871 6 Li s - 1 -0.312272 1 Li s 2 -0.227047 1 Li s - 14 -0.151060 1 Li s + 89 0.498802 6 Li s 90 0.363881 6 Li s + 1 -0.312249 1 Li s 2 -0.227031 1 Li s + 14 -0.151013 1 Li s 102 0.138860 6 Li s + 94 0.064688 6 Li s 98 0.052780 6 Li s + 112 -0.048825 6 Li dxx 117 -0.048533 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.268028D-01 + Vector 5 Occ=1.000000D+00 E=-4.268010D-01 MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.226957 3 H s 148 0.226906 8 H s - 42 0.169375 3 H s 149 0.170220 8 H s + 42 0.169371 3 H s 149 0.170216 8 H s + 40 0.147452 3 H s 147 0.147348 8 H s + 69 0.135974 5 Li s 127 0.136284 7 Li s + 65 0.122242 5 Li s 123 0.122293 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.935445D-01 + Vector 6 Occ=1.000000D+00 E=-2.935447D-01 MO Center= -1.8D-02, -8.6D-01, -2.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.208224 2 H s 52 0.208176 4 H s - 6 0.200345 1 Li s 94 0.199703 6 Li s - 31 0.172888 2 H s 51 0.172779 4 H s + 32 0.208218 2 H s 52 0.208171 4 H s + 6 0.200335 1 Li s 94 0.199692 6 Li s + 31 0.172889 2 H s 51 0.172780 4 H s + 30 0.114472 2 H s 50 0.114397 4 H s + 65 0.100762 5 Li s 123 0.100927 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.715283D-01 + Vector 7 Occ=1.000000D+00 E=-2.715286D-01 MO Center= -1.7D-02, -9.3D-01, -2.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227111 2 H s 52 -0.227293 4 H s + 32 0.227119 2 H s 52 -0.227301 4 H s 31 0.192927 2 H s 51 -0.192989 4 H s - 65 -0.153755 5 Li s 123 0.153645 7 Li s + 65 -0.153752 5 Li s 123 0.153642 7 Li s + 30 0.125826 2 H s 50 -0.125870 4 H s + 9 0.065304 1 Li pz 97 0.065382 6 Li pz - Vector 8 Occ=1.000000D+00 E=-2.107683D-01 + Vector 8 Occ=1.000000D+00 E=-2.107692D-01 MO Center= 2.1D-02, 1.1D+00, 2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.392752 8 H s 42 0.387935 3 H s - 150 -0.294629 8 H s 43 0.290695 3 H s - 14 0.288684 1 Li s 102 -0.280946 6 Li s - 41 0.163287 3 H s 148 -0.163952 8 H s - 96 -0.152822 6 Li py + 149 -0.392758 8 H s 42 0.387945 3 H s + 150 -0.294574 8 H s 43 0.290637 3 H s + 14 0.285998 1 Li s 102 -0.278207 6 Li s + 41 0.163289 3 H s 148 -0.163955 8 H s + 96 -0.152805 6 Li py 8 0.147556 1 Li py - Vector 9 Occ=0.000000D+00 E=-1.467883D-01 + Vector 9 Occ=0.000000D+00 E=-1.467876D-01 MO Center= 7.8D-02, 1.5D+00, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.273505 5 Li s 127 0.264831 7 Li s - 65 0.179710 5 Li s 123 0.172380 7 Li s + 69 0.273040 5 Li s 127 0.264369 7 Li s + 65 0.179775 5 Li s 123 0.172445 7 Li s + 10 0.149382 1 Li s 71 0.146464 5 Li py + 129 0.140475 7 Li py 98 0.108180 6 Li s + 70 0.106642 5 Li px 130 0.105365 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.428888D-01 + Vector 10 Occ=0.000000D+00 E=-1.428881D-01 MO Center= -1.6D-02, 1.8D+00, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.325216 7 Li s 69 0.318341 5 Li s - 131 -0.274540 7 Li s 73 0.271684 5 Li s - 123 -0.262582 7 Li s 65 0.259090 5 Li s - 129 -0.202921 7 Li py 71 0.200713 5 Li py + 127 -0.324818 7 Li s 69 0.317969 5 Li s + 131 -0.281369 7 Li s 73 0.278350 5 Li s + 123 -0.262606 7 Li s 65 0.259112 5 Li s + 129 -0.203111 7 Li py 71 0.200893 5 Li py + 130 -0.149659 7 Li pz 70 0.143797 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.214927D-01 + Vector 11 Occ=0.000000D+00 E=-1.214906D-01 MO Center= -3.9D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.489810 1 Li s 73 -1.141073 5 Li s - 131 -1.146521 7 Li s 98 0.951475 6 Li s - 10 0.915780 1 Li s 102 0.914743 6 Li s - 33 -0.543614 2 H s 53 -0.544687 4 H s - 69 -0.409971 5 Li s 127 -0.411768 7 Li s + 14 1.502006 1 Li s 73 -1.149981 5 Li s + 131 -1.155590 7 Li s 98 0.950433 6 Li s + 102 0.920802 6 Li s 10 0.914390 1 Li s + 33 -0.543348 2 H s 53 -0.544419 4 H s + 69 -0.409331 5 Li s 127 -0.411121 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.188244D-01 - MO Center= 9.7D-01, -1.6D+00, 9.5D-01, r^2= 1.4D+01 + Vector 12 Occ=0.000000D+00 E=-1.188226D-01 + MO Center= 9.6D-01, -1.6D+00, 9.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.378285 6 Li s 14 -2.122128 1 Li s - 43 0.613340 3 H s 150 -0.499074 8 H s - 100 -0.419575 6 Li py 42 0.335011 3 H s - 99 0.283406 6 Li px 101 0.276351 6 Li pz - 149 -0.269805 8 H s 103 -0.242193 6 Li px + 102 2.430699 6 Li s 14 -2.148523 1 Li s + 43 0.613231 3 H s 150 -0.502246 8 H s + 100 -0.417455 6 Li py 42 0.335267 3 H s + 99 0.284109 6 Li px 101 0.277057 6 Li pz + 149 -0.271851 8 H s 103 -0.247848 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.187112D-01 + Vector 13 Occ=0.000000D+00 E=-1.187076D-01 MO Center= -6.5D-01, -2.1D+00, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.172409 6 Li s 14 -0.861023 1 Li s - 12 0.593725 1 Li py 150 -0.409355 8 H s - 100 0.401645 6 Li py 69 -0.355767 5 Li s - 127 -0.357084 7 Li s 10 0.309913 1 Li s - 98 0.295351 6 Li s 149 -0.252428 8 H s + 102 1.145007 6 Li s 14 -0.881113 1 Li s + 12 0.595057 1 Li py 100 0.406023 6 Li py + 150 -0.404394 8 H s 69 -0.359255 5 Li s + 127 -0.360591 7 Li s 10 0.313216 1 Li s + 98 0.297986 6 Li s 149 -0.250454 8 H s - Vector 14 Occ=0.000000D+00 E=-1.141180D-01 + Vector 14 Occ=0.000000D+00 E=-1.141138D-01 MO Center= -1.7D-03, 2.9D-01, -1.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.249998 7 Li px 70 0.248012 5 Li px - 72 0.246060 5 Li pz 130 -0.242891 7 Li pz - 66 0.180338 5 Li px 124 -0.179725 7 Li px - 68 0.177039 5 Li pz 126 -0.177840 7 Li pz + 128 -0.250264 7 Li px 70 0.248274 5 Li px + 72 0.246306 5 Li pz 130 -0.243133 7 Li pz + 66 0.180305 5 Li px 124 -0.179690 7 Li px + 68 0.177006 5 Li pz 126 -0.177808 7 Li pz + 13 0.147608 1 Li pz 11 -0.145558 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.557578D-02 + Vector 15 Occ=0.000000D+00 E=-9.554394D-02 MO Center= 6.2D-02, 2.1D+00, 3.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.990227 7 Li s 73 -1.972203 5 Li s - 14 1.918834 1 Li s 102 1.846070 6 Li s - 43 0.739349 3 H s 150 0.667078 8 H s - 72 -0.581125 5 Li pz 128 -0.565420 7 Li px - 70 0.545096 5 Li px 130 0.546994 7 Li pz + 131 -2.015316 7 Li s 73 -1.996077 5 Li s + 14 1.942599 1 Li s 102 1.871899 6 Li s + 43 0.744361 3 H s 150 0.671786 8 H s + 72 -0.583071 5 Li pz 128 -0.567312 7 Li px + 70 0.546835 5 Li px 130 0.548738 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.068894D-02 - MO Center= -3.0D-02, -7.6D-01, -5.1D-03, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-9.065988D-02 + MO Center= -3.0D-02, -7.5D-01, -4.9D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.214420 5 Li s 131 -2.192815 7 Li s - 127 1.249696 7 Li s 69 -1.242474 5 Li s - 72 -0.543953 5 Li pz 128 0.540088 7 Li px - 33 0.531974 2 H s 130 -0.533960 7 Li pz - 53 -0.526679 4 H s 70 0.521705 5 Li px + 73 2.334811 5 Li s 131 -2.314395 7 Li s + 127 1.254113 7 Li s 69 -1.246867 5 Li s + 72 -0.544688 5 Li pz 128 0.540785 7 Li px + 33 0.535233 2 H s 130 -0.534608 7 Li pz + 53 -0.529910 4 H s 70 0.522339 5 Li px - Vector 17 Occ=0.000000D+00 E=-8.529828D-02 - MO Center= 5.9D-03, 1.7D+00, 1.4D-02, r^2= 3.5D+01 + Vector 17 Occ=0.000000D+00 E=-8.523708D-02 + MO Center= 5.8D-03, 1.7D+00, 1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.912409 6 Li s 14 6.810758 1 Li s - 10 -3.025082 1 Li s 98 3.030374 6 Li s - 104 -0.959028 6 Li py 15 0.898862 1 Li px - 17 0.890740 1 Li pz 16 0.878723 1 Li py - 103 0.873919 6 Li px 105 0.855040 6 Li pz + 102 -6.993098 6 Li s 14 6.891189 1 Li s + 10 -3.029570 1 Li s 98 3.034468 6 Li s + 104 -0.959984 6 Li py 15 0.903181 1 Li px + 17 0.895170 1 Li pz 16 0.879863 1 Li py + 103 0.878494 6 Li px 105 0.859218 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.371022D-02 - MO Center= 8.6D-03, 7.3D-01, 1.1D-02, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.362444D-02 + MO Center= 8.2D-03, 7.2D-01, 1.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.057448 5 Li s 131 2.039490 7 Li s - 10 -1.432609 1 Li s 98 -1.396412 6 Li s - 14 -1.227835 1 Li s 102 -1.174709 6 Li s - 33 0.589370 2 H s 53 0.588067 4 H s - 75 -0.526200 5 Li py 133 -0.522883 7 Li py + 73 2.092192 5 Li s 131 2.075784 7 Li s + 10 -1.433180 1 Li s 98 -1.396910 6 Li s + 14 -1.264298 1 Li s 102 -1.205187 6 Li s + 33 0.600883 2 H s 53 0.599490 4 H s + 75 -0.538132 5 Li py 133 -0.535191 7 Li py - Vector 19 Occ=0.000000D+00 E=-7.000588D-02 - MO Center= -2.4D-03, -4.2D-01, -1.8D-02, r^2= 3.1D+01 + Vector 19 Occ=0.000000D+00 E=-6.991021D-02 + MO Center= -2.5D-03, -4.1D-01, -1.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.666973 5 Li s 131 -1.641164 7 Li s - 33 1.060053 2 H s 53 -1.058531 4 H s - 72 0.811359 5 Li pz 69 0.805642 5 Li s - 130 0.805812 7 Li pz 70 -0.797267 5 Li px - 127 -0.793523 7 Li s 128 -0.795506 7 Li px + 73 1.763594 5 Li s 131 -1.738630 7 Li s + 33 1.080152 2 H s 53 -1.078672 4 H s + 72 0.819911 5 Li pz 69 0.812199 5 Li s + 130 0.814510 7 Li pz 70 -0.805908 5 Li px + 128 -0.803932 7 Li px 127 -0.799751 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.560572D-02 - MO Center= -1.0D-01, -1.9D+00, -1.1D-01, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.544524D-02 + MO Center= -1.1D-01, -1.9D+00, -1.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.737460 6 Li s 14 3.422978 1 Li s - 10 -2.639602 1 Li s 98 2.255223 6 Li s - 43 2.217262 3 H s 150 -1.953142 8 H s - 100 1.034573 6 Li py 12 -0.969414 1 Li py - 11 -0.744045 1 Li px 13 -0.746681 1 Li pz + 102 -4.779450 6 Li s 14 4.483056 1 Li s + 10 -2.638913 1 Li s 98 2.310706 6 Li s + 43 2.257245 3 H s 150 -2.029109 8 H s + 100 1.053906 6 Li py 12 -0.987730 1 Li py + 11 -0.740052 1 Li px 13 -0.743174 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.477354D-02 - MO Center= 2.0D-02, -7.0D-01, -1.2D-02, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.448715D-02 + MO Center= 2.6D-02, -6.7D-01, -9.4D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.944368 1 Li s 98 1.758979 6 Li s - 33 -1.285902 2 H s 53 -1.278496 4 H s - 150 -1.113049 8 H s 131 -0.911682 7 Li s - 73 -0.869527 5 Li s 99 -0.720419 6 Li px - 101 -0.715218 6 Li pz 10 0.649707 1 Li s + 14 2.227157 1 Li s 98 1.745517 6 Li s + 33 -1.330079 2 H s 53 -1.321656 4 H s + 131 -1.068372 7 Li s 150 -1.070325 8 H s + 73 -1.007548 5 Li s 10 0.774112 1 Li s + 99 -0.731044 6 Li px 101 -0.726730 6 Li pz - Vector 22 Occ=0.000000D+00 E=-6.348425D-02 - MO Center= 1.7D-02, 3.2D+00, 4.9D-02, r^2= 3.5D+01 + Vector 22 Occ=0.000000D+00 E=-6.327284D-02 + MO Center= 1.8D-02, 3.2D+00, 5.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.347736 7 Li s 73 3.297881 5 Li s - 69 -1.524515 5 Li s 127 1.507284 7 Li s - 71 1.201610 5 Li py 129 -1.197397 7 Li py - 133 -0.813605 7 Li py 75 0.807834 5 Li py - 76 0.789612 5 Li pz 134 0.787765 7 Li pz + 131 -3.952267 7 Li s 73 3.898368 5 Li s + 69 -1.581357 5 Li s 127 1.562714 7 Li s + 71 1.231871 5 Li py 129 -1.227246 7 Li py + 76 0.864584 5 Li pz 134 0.864279 7 Li pz + 132 -0.856027 7 Li px 74 -0.849230 5 Li px - Vector 23 Occ=0.000000D+00 E=-6.124313D-02 - MO Center= 5.6D-02, 1.8D+00, 2.9D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-6.101024D-02 + MO Center= 5.7D-02, 1.8D+00, 2.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.375935 5 Li pz 134 -1.361562 7 Li pz - 74 1.314951 5 Li px 132 -1.289990 7 Li px - 17 -0.860884 1 Li pz 103 -0.830532 6 Li px - 105 0.831817 6 Li pz 15 0.817719 1 Li px - 13 -0.709723 1 Li pz 72 0.711187 5 Li pz + 76 1.374776 5 Li pz 134 -1.354992 7 Li pz + 74 1.299766 5 Li px 132 -1.267766 7 Li px + 17 -0.890446 1 Li pz 103 -0.860227 6 Li px + 105 0.857944 6 Li pz 15 0.843046 1 Li px + 13 -0.761826 1 Li pz 72 0.758677 5 Li pz - Vector 24 Occ=0.000000D+00 E=-6.096550D-02 - MO Center= -3.0D-02, 1.9D-01, -7.1D-03, r^2= 4.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.075550D-02 + MO Center= -5.1D-02, 1.7D-01, -3.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.882473 5 Li s 131 -10.835772 7 Li s - 102 10.527950 6 Li s 14 10.472878 1 Li s - 10 3.712369 1 Li s 98 3.663529 6 Li s - 69 -3.326390 5 Li s 127 -3.334784 7 Li s - 75 1.898766 5 Li py 133 1.887123 7 Li py + 73 -10.514125 5 Li s 131 -10.458237 7 Li s + 102 10.199033 6 Li s 14 10.061556 1 Li s + 10 3.743554 1 Li s 98 3.698274 6 Li s + 69 -3.426020 5 Li s 127 -3.436691 7 Li s + 75 1.827406 5 Li py 133 1.816598 7 Li py - Vector 25 Occ=0.000000D+00 E=-6.034950D-02 - MO Center= 2.5D-02, -2.0D-01, 6.8D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-6.021567D-02 + MO Center= 4.5D-02, -2.1D-01, 9.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.532941 1 Li py 104 -2.536834 6 Li py - 12 1.457436 1 Li py 100 -1.439102 6 Li py - 132 1.262612 7 Li px 76 1.233846 5 Li pz - 103 -1.222057 6 Li px 74 1.187928 5 Li px - 105 -1.179067 6 Li pz 134 1.177803 7 Li pz + 104 -2.466342 6 Li py 16 2.440443 1 Li py + 12 1.475611 1 Li py 100 -1.474460 6 Li py + 132 1.240486 7 Li px 76 1.198265 5 Li pz + 103 -1.192307 6 Li px 105 -1.170042 6 Li pz + 74 1.128319 5 Li px 134 1.133398 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.984656D-02 - MO Center= -3.0D-02, -2.0D+00, -4.1D-02, r^2= 4.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.960158D-02 + MO Center= -2.8D-02, -2.0D+00, -4.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.887859 6 Li pz 15 1.852747 1 Li px - 17 -1.845863 1 Li pz 103 -1.818013 6 Li px - 101 1.111658 6 Li pz 11 1.095656 1 Li px - 13 -1.086355 1 Li pz 99 -1.065502 6 Li px - 132 -0.717757 7 Li px 134 -0.712266 7 Li pz + 105 1.781386 6 Li pz 15 1.749976 1 Li px + 17 -1.749752 1 Li pz 103 -1.722499 6 Li px + 101 1.101260 6 Li pz 11 1.085651 1 Li px + 13 -1.081501 1 Li pz 99 -1.061394 6 Li px + 128 -0.636648 7 Li px 130 -0.630777 7 Li pz - Vector 27 Occ=0.000000D+00 E=-5.422865D-02 - MO Center= -2.7D-03, -2.8D+00, -2.1D-02, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.351012D-02 + MO Center= -9.6D-03, -2.7D+00, -2.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.404677 1 Li s 73 -1.190740 5 Li s - 102 1.169524 6 Li s 131 -1.137518 7 Li s - 98 -1.094329 6 Li s 10 -1.014471 1 Li s - 53 0.724647 4 H s 33 0.716996 2 H s - 127 0.649475 7 Li s 69 0.630936 5 Li s + 14 3.353835 1 Li s 102 3.201075 6 Li s + 73 -3.143785 5 Li s 131 -3.104655 7 Li s + 98 -1.156034 6 Li s 10 -1.074348 1 Li s + 127 0.690094 7 Li s 53 0.668190 4 H s + 69 0.669829 5 Li s 33 0.660117 2 H s - Vector 28 Occ=0.000000D+00 E=-4.886062D-02 - MO Center= 1.4D-03, -5.1D-01, 6.0D-03, r^2= 4.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.847797D-02 + MO Center= 1.7D-03, -4.8D-01, 6.7D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.054106 5 Li s 131 -20.072720 7 Li s - 69 5.164201 5 Li s 127 -5.179009 7 Li s - 75 -2.286588 5 Li py 105 2.279995 6 Li pz - 103 -2.264540 6 Li px 133 2.273123 7 Li py - 15 -2.230373 1 Li px 17 2.233972 1 Li pz + 73 19.937769 5 Li s 131 -19.972921 7 Li s + 69 5.238125 5 Li s 127 -5.253317 7 Li s + 75 -2.243253 5 Li py 105 2.226805 6 Li pz + 133 2.231938 7 Li py 103 -2.212192 6 Li px + 15 -2.178259 1 Li px 17 2.184172 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.608710D-02 - MO Center= 1.3D-02, -3.9D-01, 1.1D-02, r^2= 4.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.559916D-02 + MO Center= 8.6D-03, -3.6D-01, 6.7D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.848133 6 Li s 14 21.719682 1 Li s - 131 -21.240401 7 Li s 73 -21.114960 5 Li s - 104 4.589107 6 Li py 16 4.354855 1 Li py - 10 4.223933 1 Li s 98 4.213547 6 Li s - 127 -3.162631 7 Li s 69 -3.135460 5 Li s + 14 21.192599 1 Li s 102 21.039250 6 Li s + 131 -20.574605 7 Li s 73 -20.453776 5 Li s + 104 4.429648 6 Li py 10 4.390543 1 Li s + 98 4.388030 6 Li s 16 4.249062 1 Li py + 127 -3.210413 7 Li s 69 -3.182875 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.284203D-02 - MO Center= -8.8D-02, -1.2D+00, -9.6D-02, r^2= 6.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.181922D-02 + MO Center= -7.8D-02, -8.3D-01, -8.5D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.219200 1 Li s 102 -4.393745 6 Li s - 150 -3.416721 8 H s 43 3.238964 3 H s - 16 1.722458 1 Li py 104 -1.459299 6 Li py - 15 1.428826 1 Li px 17 1.432473 1 Li pz - 103 1.211226 6 Li px 105 1.193854 6 Li pz + 150 -3.397537 8 H s 43 3.228800 3 H s + 16 1.270782 1 Li py 104 -1.023441 6 Li py + 14 0.979678 1 Li s 100 0.871730 6 Li py + 17 0.812290 1 Li pz 15 0.804934 1 Li px + 131 -0.807751 7 Li s 12 -0.706235 1 Li py - Vector 31 Occ=0.000000D+00 E=-4.108599D-02 - MO Center= 1.4D-01, 1.3D+00, -4.6D-03, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.028520D-02 + MO Center= 1.3D-01, 1.3D+00, 2.3D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.807135 6 Li s 131 -15.876417 7 Li s - 14 15.684839 1 Li s 73 -15.431166 5 Li s - 75 3.172039 5 Li py 133 3.166378 7 Li py - 104 2.471272 6 Li py 16 2.325216 1 Li py - 17 1.263382 1 Li pz 15 1.250788 1 Li px + 14 15.214547 1 Li s 131 -15.162649 7 Li s + 102 15.022179 6 Li s 73 -14.886030 5 Li s + 75 3.065559 5 Li py 133 3.052244 7 Li py + 104 2.366352 6 Li py 16 2.251290 1 Li py + 15 1.208641 1 Li px 17 1.211747 1 Li pz - Vector 32 Occ=0.000000D+00 E=-3.994294D-02 - MO Center= -8.8D-02, -7.9D-01, 4.7D-02, r^2= 8.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.889139D-02 + MO Center= -6.8D-02, -8.3D-01, 2.5D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.020771 5 Li s 131 -21.632640 7 Li s - 134 4.204545 7 Li pz 74 -4.168531 5 Li px - 76 4.186209 5 Li pz 132 -4.095126 7 Li px - 15 -1.259495 1 Li px 105 1.238489 6 Li pz - 17 1.229166 1 Li pz 103 -1.207306 6 Li px + 73 19.730614 5 Li s 131 -19.454660 7 Li s + 76 3.885365 5 Li pz 134 3.897982 7 Li pz + 74 -3.858047 5 Li px 132 -3.803956 7 Li px + 15 -1.044445 1 Li px 17 1.025857 1 Li pz + 105 1.025187 6 Li pz 103 -1.000719 6 Li px - Vector 33 Occ=0.000000D+00 E=-3.539388D-02 - MO Center= 1.9D-02, 1.1D+00, 2.4D-02, r^2= 9.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.404341D-02 + MO Center= 6.9D-03, 8.5D-01, 9.6D-03, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -67.282949 6 Li s 14 66.905788 1 Li s - 15 8.237012 1 Li px 17 8.141446 1 Li pz - 103 8.099525 6 Li px 105 7.958574 6 Li pz - 104 -5.430223 6 Li py 16 4.807010 1 Li py - 98 3.110034 6 Li s 10 -3.053587 1 Li s + 102 -62.824539 6 Li s 14 62.459796 1 Li s + 15 7.821473 1 Li px 17 7.727709 1 Li pz + 103 7.688928 6 Li px 105 7.563322 6 Li pz + 104 -4.963008 6 Li py 16 4.373863 1 Li py + 98 3.749393 6 Li s 10 -3.687530 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.018290D-02 - MO Center= 4.9D-02, 2.5D+00, 5.2D-02, r^2= 7.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.874997D-02 + MO Center= 6.0D-02, 2.5D+00, 5.1D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.132220 1 Li s 102 19.972447 6 Li s - 73 -19.676971 5 Li s 131 -19.596905 7 Li s - 75 3.911120 5 Li py 133 3.859618 7 Li py - 134 3.176845 7 Li pz 74 3.121468 5 Li px - 76 -2.994253 5 Li pz 132 -2.954235 7 Li px + 14 19.865418 1 Li s 102 19.671374 6 Li s + 73 -19.436140 5 Li s 131 -19.273049 7 Li s + 75 3.897104 5 Li py 133 3.833884 7 Li py + 134 3.148734 7 Li pz 74 3.099992 5 Li px + 76 -2.972784 5 Li pz 132 -2.914758 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.700662D-02 - MO Center= 4.3D-02, 3.2D+00, 7.8D-02, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.528566D-02 + MO Center= 4.8D-02, 3.4D+00, 8.9D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.254021 5 Li s 131 -44.301118 7 Li s - 75 -8.165471 5 Li py 133 8.123546 7 Li py - 134 5.347479 7 Li pz 74 -5.234794 5 Li px - 17 5.020673 1 Li pz 105 5.021409 6 Li pz - 76 4.995602 5 Li pz 15 -4.960035 1 Li px + 73 45.336625 5 Li s 131 -45.365915 7 Li s + 75 -8.085074 5 Li py 133 8.038676 7 Li py + 134 5.696197 7 Li pz 74 -5.578144 5 Li px + 76 5.320147 5 Li pz 132 -5.281900 7 Li px + 17 4.957957 1 Li pz 15 -4.908258 1 Li px - Vector 36 Occ=0.000000D+00 E=-2.413711D-02 - MO Center= 1.8D-04, 9.7D-02, -2.8D-02, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.284366D-02 + MO Center= 2.0D-01, -3.9D-01, -4.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.582681 1 Li pz 103 -5.479655 6 Li px - 105 5.256785 6 Li pz 15 5.117210 1 Li px - 76 3.965492 5 Li pz 74 3.906167 5 Li px - 132 -3.871171 7 Li px 134 -3.767101 7 Li pz - 13 1.223296 1 Li pz 99 1.186722 6 Li px + 14 15.605891 1 Li s 102 -13.494382 6 Li s + 17 7.916500 1 Li pz 103 7.752402 6 Li px + 76 -4.770013 5 Li pz 74 -4.322266 5 Li px + 104 3.862640 6 Li py 16 -3.779299 1 Li py + 73 -1.529980 5 Li s 13 -1.346480 1 Li pz - Vector 37 Occ=0.000000D+00 E=-2.396759D-02 - MO Center= 5.7D-02, -1.6D+00, -4.9D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.282019D-02 + MO Center= -5.3D-01, -4.0D-01, 1.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.677043 1 Li s 73 -38.589377 5 Li s - 131 -37.010759 7 Li s 102 36.161610 6 Li s - 104 7.215078 6 Li py 16 6.231958 1 Li py - 133 5.503122 7 Li py 75 5.305469 5 Li py - 17 4.891121 1 Li pz 15 4.702677 1 Li px + 14 15.049977 1 Li s 102 -13.350824 6 Li s + 15 7.968691 1 Li px 105 7.625259 6 Li pz + 132 -5.026645 7 Li px 134 -4.059559 7 Li pz + 16 -3.765863 1 Li py 104 3.776355 6 Li py + 131 -1.799475 7 Li s 11 -1.458073 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.387504D-02 - MO Center= -3.1D-01, -1.8D+00, 2.0D-01, r^2= 6.9D+01 + Vector 38 Occ=0.000000D+00 E=-2.279801D-02 + MO Center= 2.4D-01, -1.9D+00, 9.6D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.289775 7 Li s 73 -6.630119 5 Li s - 14 -5.499719 1 Li s 127 4.856967 7 Li s - 69 -4.396487 5 Li s 132 4.182004 7 Li px - 134 -3.706109 7 Li pz 74 3.416769 5 Li px - 76 -2.978759 5 Li pz 15 -2.465744 1 Li px + 73 8.379414 5 Li s 131 -6.463417 7 Li s + 69 4.665501 5 Li s 127 -4.479393 7 Li s + 134 3.627868 7 Li pz 74 -3.582488 5 Li px + 76 3.189893 5 Li pz 132 -2.705299 7 Li px + 105 -2.464932 6 Li pz 103 2.098821 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.384188D-02 - MO Center= 1.2D-01, -9.1D-01, 1.9D-01, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.242578D-02 + MO Center= -5.9D-02, -1.6D+00, 7.2D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.289838 6 Li s 14 -18.525000 1 Li s - 105 -6.493761 6 Li pz 103 -5.993207 6 Li px - 16 5.921969 1 Li py 15 -5.448570 1 Li px - 17 -5.341355 1 Li pz 104 -4.485097 6 Li py - 131 -3.887723 7 Li s 134 3.252029 7 Li pz + 102 38.758141 6 Li s 131 -38.712566 7 Li s + 14 38.216756 1 Li s 73 -37.985331 5 Li s + 16 6.834411 1 Li py 104 6.733647 6 Li py + 75 5.536789 5 Li py 133 5.472982 7 Li py + 134 4.562528 7 Li pz 15 4.392850 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.747219D-02 - MO Center= -2.7D-02, -2.5D+00, -4.1D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.672853D-02 + MO Center= 5.8D-03, -5.0D-01, 3.9D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.197844 6 Li s 14 -10.745493 1 Li s - 98 9.892457 6 Li s 69 -9.602870 5 Li s - 127 -9.632267 7 Li s 10 5.437683 1 Li s - 100 4.041588 6 Li py 12 3.390732 1 Li py - 72 -2.499867 5 Li pz 128 -2.477645 7 Li px + 102 -106.162210 6 Li s 14 105.538053 1 Li s + 98 -19.243564 6 Li s 10 18.586462 1 Li s + 15 13.071938 1 Li px 17 12.904646 1 Li pz + 103 12.921650 6 Li px 105 12.686210 6 Li pz + 104 -8.143138 6 Li py 16 7.197552 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.736828D-02 - MO Center= -1.5D-02, -4.3D-01, -1.8D-02, r^2= 6.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.631804D-02 + MO Center= -4.2D-02, -2.7D+00, -5.9D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.404575 1 Li s 102 -102.804584 6 Li s - 10 19.510128 1 Li s 98 -17.869127 6 Li s - 15 12.783675 1 Li px 17 12.617895 1 Li pz - 103 12.452873 6 Li px 105 12.228301 6 Li pz - 104 -7.929520 6 Li py 16 6.773375 1 Li py + 69 9.223867 5 Li s 127 9.255545 7 Li s + 10 -8.178759 1 Li s 98 -6.996342 6 Li s + 102 6.249874 6 Li s 12 -3.608998 1 Li py + 100 -3.526456 6 Li py 131 -3.073049 7 Li s + 73 -3.008150 5 Li s 130 -2.379708 7 Li pz - Vector 42 Occ=0.000000D+00 E=-8.261783D-03 - MO Center= -6.2D-03, -2.6D-01, -8.8D-03, r^2= 5.5D+01 + Vector 42 Occ=0.000000D+00 E=-7.777629D-03 + MO Center= -7.5D-03, -3.0D-01, -8.8D-03, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.148297 6 Li pz 15 1.135690 1 Li px - 17 -1.138172 1 Li pz 103 -1.124452 6 Li px - 13 0.813477 1 Li pz 99 0.798043 6 Li px - 101 -0.797880 6 Li pz 128 -0.791451 7 Li px - 11 -0.786722 1 Li px 70 0.777709 5 Li px + 105 1.197335 6 Li pz 15 1.185118 1 Li px + 17 -1.188077 1 Li pz 103 -1.171484 6 Li px + 13 0.817592 1 Li pz 99 0.802562 6 Li px + 101 -0.802704 6 Li pz 11 -0.790613 1 Li px + 128 -0.785615 7 Li px 70 0.771951 5 Li px - Vector 43 Occ=0.000000D+00 E=-7.422386D-04 - MO Center= 4.9D-02, 4.3D-01, 5.4D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E=-4.244736D-04 + MO Center= 4.9D-02, 4.0D-01, 5.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.795506 1 Li s 102 -25.582911 6 Li s - 10 11.183285 1 Li s 98 -11.090573 6 Li s - 150 -5.133407 8 H s 43 4.935884 3 H s - 11 3.616400 1 Li px 13 3.582642 1 Li pz - 99 3.577155 6 Li px 101 3.534488 6 Li pz + 14 24.447434 1 Li s 102 -24.174193 6 Li s + 10 10.976005 1 Li s 98 -10.881718 6 Li s + 150 -5.158943 8 H s 43 4.964692 3 H s + 11 3.555168 1 Li px 13 3.522053 1 Li pz + 99 3.516481 6 Li px 101 3.474650 6 Li pz - Vector 44 Occ=0.000000D+00 E= 2.831250D-03 - MO Center= 3.1D-02, 1.2D+00, -3.9D-03, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 3.177101D-03 + MO Center= 3.7D-02, 1.2D+00, -4.0D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.374921 5 Li s 14 9.602042 1 Li s - 102 8.813060 6 Li s 131 -8.489714 7 Li s - 69 -4.707736 5 Li s 127 -4.683428 7 Li s - 10 3.376573 1 Li s 98 3.206302 6 Li s - 71 2.418942 5 Li py 129 2.304998 7 Li py + 73 10.520763 5 Li s 14 -9.056227 1 Li s + 102 -8.245310 6 Li s 131 7.236124 7 Li s + 69 4.672869 5 Li s 127 4.652622 7 Li s + 10 -3.352431 1 Li s 98 -3.193744 6 Li s + 71 -2.435946 5 Li py 33 -2.258600 2 H s - Vector 45 Occ=0.000000D+00 E= 3.071475D-03 - MO Center= -5.9D-04, 2.7D-01, 1.0D-03, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 3.319798D-03 + MO Center= -4.6D-03, 2.4D-01, 4.3D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.736293 7 Li s 73 21.944120 5 Li s - 53 4.153422 4 H s 33 -3.997223 2 H s - 134 3.713924 7 Li pz 74 -3.607420 5 Li px - 132 -3.621822 7 Li px 76 3.588900 5 Li pz - 99 -1.451090 6 Li px 13 1.411926 1 Li pz + 131 -23.098183 7 Li s 73 21.798152 5 Li s + 53 4.228038 4 H s 33 -3.950387 2 H s + 134 3.735498 7 Li pz 132 -3.639840 7 Li px + 74 -3.588360 5 Li px 76 3.570467 5 Li pz + 99 -1.492091 6 Li px 13 1.455864 1 Li pz - Vector 46 Occ=0.000000D+00 E= 7.153549D-03 - MO Center= 1.3D-02, 7.7D-01, 1.4D-02, r^2= 3.8D+01 + Vector 46 Occ=0.000000D+00 E= 7.492108D-03 + MO Center= 1.2D-02, 7.6D-01, 1.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.251260 7 Li s 73 12.129707 5 Li s - 127 -6.357657 7 Li s 69 6.228257 5 Li s - 130 3.093129 7 Li pz 72 3.034328 5 Li pz - 70 -3.018601 5 Li px 128 -3.009338 7 Li px - 75 -2.849010 5 Li py 133 2.850862 7 Li py + 131 -11.614032 7 Li s 73 11.497149 5 Li s + 127 -6.322947 7 Li s 69 6.201375 5 Li s + 130 3.075502 7 Li pz 72 3.018537 5 Li pz + 70 -3.002033 5 Li px 128 -2.992512 7 Li px + 75 -2.837539 5 Li py 133 2.840591 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.055347D-02 - MO Center= -5.9D-03, 7.3D-01, 2.2D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.085513D-02 + MO Center= -4.4D-03, 7.4D-01, 2.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -11.697733 5 Li s 131 -11.746733 7 Li s - 14 11.365895 1 Li s 102 10.732059 6 Li s - 69 5.762299 5 Li s 127 5.696777 7 Li s - 98 -3.764465 6 Li s 10 -3.610540 1 Li s - 75 2.662927 5 Li py 133 2.670862 7 Li py + 73 -11.769778 5 Li s 131 -11.807619 7 Li s + 14 11.434893 1 Li s 102 10.800264 6 Li s + 69 5.737392 5 Li s 127 5.677068 7 Li s + 98 -3.708779 6 Li s 10 -3.563691 1 Li s + 75 2.690566 5 Li py 133 2.696045 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.516572D-02 - MO Center= 2.3D-02, -5.8D-01, 5.8D-03, r^2= 3.0D+01 + Vector 48 Occ=0.000000D+00 E= 2.532766D-02 + MO Center= 2.1D-02, -6.0D-01, 4.1D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.028657 6 Li s 14 15.836328 1 Li s - 131 -15.713187 7 Li s 73 -15.351060 5 Li s - 69 -8.240338 5 Li s 127 -8.181521 7 Li s - 33 6.011420 2 H s 53 5.942668 4 H s - 43 3.737897 3 H s 150 3.753044 8 H s + 102 17.277758 6 Li s 14 16.093477 1 Li s + 131 -15.976576 7 Li s 73 -15.611965 5 Li s + 69 -8.189279 5 Li s 127 -8.131086 7 Li s + 33 6.054250 2 H s 53 5.986014 4 H s + 43 3.714705 3 H s 150 3.713917 8 H s - Vector 49 Occ=0.000000D+00 E= 2.790064D-02 - MO Center= -2.7D-02, -4.7D-01, -3.4D-02, r^2= 2.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.813047D-02 + MO Center= -2.6D-02, -4.9D-01, -3.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.547441 1 Li s 102 -21.139822 6 Li s - 98 9.148979 6 Li s 10 -8.994646 1 Li s - 43 5.374670 3 H s 150 -5.388721 8 H s - 15 3.006059 1 Li px 17 2.956143 1 Li pz - 103 2.896299 6 Li px 105 2.803410 6 Li pz + 14 22.041726 1 Li s 102 -21.696026 6 Li s + 98 9.030626 6 Li s 10 -8.870429 1 Li s + 150 -5.362717 8 H s 43 5.336021 3 H s + 15 3.082523 1 Li px 17 3.030082 1 Li pz + 103 2.978673 6 Li px 105 2.882046 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.882411D-02 - MO Center= -5.2D-03, -6.2D-03, 3.4D-03, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.905251D-02 + MO Center= -5.3D-03, -9.6D-03, 3.1D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.442107 5 Li s 131 -26.270196 7 Li s - 127 6.155376 7 Li s 69 -6.091346 5 Li s - 134 3.520155 7 Li pz 74 -3.460738 5 Li px - 76 3.420613 5 Li pz 132 -3.357995 7 Li px - 53 -3.299614 4 H s 33 3.194498 2 H s + 73 26.848501 5 Li s 131 -26.676177 7 Li s + 127 6.093503 7 Li s 69 -6.030101 5 Li s + 134 3.571271 7 Li pz 74 -3.510869 5 Li px + 76 3.469950 5 Li pz 132 -3.406394 7 Li px + 53 -3.298448 4 H s 33 3.193572 2 H s - Vector 51 Occ=0.000000D+00 E= 3.510762D-02 - MO Center= -5.3D-02, 7.1D-01, -3.5D-02, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 3.533671D-02 + MO Center= -5.5D-02, 7.3D-01, -3.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.466507 5 Li s 127 14.533994 7 Li s - 102 14.392223 6 Li s 131 -11.330618 7 Li s - 73 -11.230520 5 Li s 98 -10.356386 6 Li s - 10 -7.956503 1 Li s 43 -7.894227 3 H s - 150 -7.225880 8 H s 14 7.108217 1 Li s + 69 14.546694 5 Li s 127 14.614157 7 Li s + 102 14.350499 6 Li s 131 -11.268805 7 Li s + 73 -11.169962 5 Li s 98 -10.316613 6 Li s + 10 -7.958403 1 Li s 43 -7.921156 3 H s + 150 -7.245198 8 H s 14 7.010730 1 Li s - Vector 52 Occ=0.000000D+00 E= 3.597491D-02 - MO Center= 1.3D-02, 1.0D-01, -4.3D-03, r^2= 3.6D+01 + Vector 52 Occ=0.000000D+00 E= 3.621852D-02 + MO Center= 1.5D-02, 1.1D-01, -2.3D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.392180 1 Li s 102 -43.832070 6 Li s - 10 -17.492189 1 Li s 98 15.855029 6 Li s - 15 5.070963 1 Li px 17 5.001767 1 Li pz - 103 4.772124 6 Li px 105 4.708519 6 Li pz - 16 3.906516 1 Li py 104 -3.880816 6 Li py + 14 47.445027 1 Li s 102 -44.905676 6 Li s + 10 -17.459631 1 Li s 98 15.844438 6 Li s + 15 5.193685 1 Li px 17 5.123162 1 Li pz + 103 4.893132 6 Li px 105 4.828413 6 Li pz + 16 4.000650 1 Li py 104 -3.986972 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.250135D-02 - MO Center= -1.8D-02, -1.1D-01, 2.7D-03, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 4.274508D-02 + MO Center= -1.8D-02, -1.1D-01, 3.1D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.456999 6 Li px 17 -2.411189 1 Li pz - 105 2.395777 6 Li pz 15 2.308197 1 Li px - 13 2.022233 1 Li pz 99 1.991506 6 Li px - 101 -1.995004 6 Li pz 11 -1.971630 1 Li px - 132 -1.793323 7 Li px 76 1.724858 5 Li pz + 103 -2.509758 6 Li px 17 -2.463392 1 Li pz + 105 2.446334 6 Li pz 15 2.355662 1 Li px + 13 2.030139 1 Li pz 99 1.999653 6 Li px + 101 -2.002613 6 Li pz 11 -1.979110 1 Li px + 132 -1.830106 7 Li px 76 1.760048 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.509301D-02 - MO Center= 2.5D-03, -1.6D+00, -4.4D-03, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.531461D-02 + MO Center= 2.5D-03, -1.6D+00, -4.4D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.510756 6 Li s 14 24.183298 1 Li s - 131 -23.848511 7 Li s 73 -23.719185 5 Li s - 127 11.549003 7 Li s 69 11.489880 5 Li s - 98 -9.393899 6 Li s 10 -9.096859 1 Li s - 104 4.518132 6 Li py 16 4.238282 1 Li py + 102 24.993901 6 Li s 14 24.641494 1 Li s + 131 -24.314117 7 Li s 73 -24.184390 5 Li s + 127 11.546574 7 Li s 69 11.487612 5 Li s + 98 -9.443967 6 Li s 10 -9.147400 1 Li s + 104 4.610755 6 Li py 16 4.322095 1 Li py - Vector 55 Occ=0.000000D+00 E= 4.726892D-02 - MO Center= 3.1D-03, 5.7D-01, 3.4D-03, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 4.749643D-02 + MO Center= 3.2D-03, 5.7D-01, 3.5D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.646273 5 Li s 131 -19.696205 7 Li s - 69 -7.409691 5 Li s 127 7.371268 7 Li s - 75 -3.586758 5 Li py 133 3.572179 7 Li py - 53 3.394212 4 H s 33 -3.355015 2 H s - 71 2.940488 5 Li py 129 -2.924717 7 Li py + 73 20.218688 5 Li s 131 -20.268370 7 Li s + 69 -7.449097 5 Li s 127 7.411095 7 Li s + 75 -3.682356 5 Li py 133 3.667047 7 Li py + 53 3.372783 4 H s 33 -3.334156 2 H s + 71 2.945420 5 Li py 129 -2.929746 7 Li py - Vector 56 Occ=0.000000D+00 E= 4.800908D-02 - MO Center= -1.6D-02, -1.2D+00, -2.1D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 4.820636D-02 + MO Center= -1.5D-02, -1.2D+00, -2.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.622856 6 Li s 14 28.920274 1 Li s - 98 4.996216 6 Li s 103 4.893745 6 Li px - 10 -4.806207 1 Li s 15 4.813050 1 Li px - 105 4.828025 6 Li pz 17 4.700836 1 Li pz - 12 2.067014 1 Li py 100 -1.927770 6 Li py + 102 -29.741118 6 Li s 14 29.021877 1 Li s + 98 4.958143 6 Li s 103 4.927490 6 Li px + 15 4.844181 1 Li px 105 4.861013 6 Li pz + 10 -4.764004 1 Li s 17 4.729073 1 Li pz + 12 2.081107 1 Li py 100 -1.942043 6 Li py - Vector 57 Occ=0.000000D+00 E= 6.644827D-02 - MO Center= -1.3D-02, -9.2D-01, -1.6D-02, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.656183D-02 + MO Center= -1.3D-02, -9.2D-01, -1.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.832229 5 Li s 131 -17.902647 7 Li s - 134 3.105027 7 Li pz 33 -3.050022 2 H s - 53 3.049701 4 H s 74 -3.038421 5 Li px - 76 3.020821 5 Li pz 132 -2.985515 7 Li px - 101 1.969972 6 Li pz 13 1.952660 1 Li pz + 73 17.908146 5 Li s 131 -17.977952 7 Li s + 134 3.125373 7 Li pz 33 -3.060317 2 H s + 53 3.059933 4 H s 74 -3.058435 5 Li px + 76 3.040852 5 Li pz 132 -3.005166 7 Li px + 101 1.973977 6 Li pz 13 1.956551 1 Li pz - Vector 58 Occ=0.000000D+00 E= 7.633686D-02 - MO Center= 1.1D-03, 4.2D-01, 7.5D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.641606D-02 + MO Center= 1.2D-03, 4.2D-01, 7.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.870340 1 Li s 102 9.860160 6 Li s - 73 -9.617903 5 Li s 131 -9.625351 7 Li s - 69 -8.469937 5 Li s 127 -8.508058 7 Li s - 33 4.432236 2 H s 53 4.423533 4 H s - 43 3.589214 3 H s 150 3.361593 8 H s + 14 10.010106 1 Li s 102 10.005606 6 Li s + 73 -9.758849 5 Li s 131 -9.765717 7 Li s + 69 -8.427023 5 Li s 127 -8.465137 7 Li s + 33 4.434446 2 H s 53 4.425808 4 H s + 43 3.564849 3 H s 150 3.338813 8 H s - Vector 59 Occ=0.000000D+00 E= 9.424192D-02 - MO Center= -4.8D-03, -2.1D-01, -4.8D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 9.430446D-02 + MO Center= -4.9D-03, -2.1D-01, -4.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.717414 1 Li s 102 -48.745288 6 Li s - 10 9.938965 1 Li s 98 -9.840516 6 Li s - 15 5.752686 1 Li px 17 5.684095 1 Li pz - 103 5.627528 6 Li px 105 5.522649 6 Li pz - 104 -3.954156 6 Li py 11 3.603543 1 Li px + 14 49.054857 1 Li s 102 -49.093085 6 Li s + 10 9.930988 1 Li s 98 -9.831292 6 Li s + 15 5.795129 1 Li px 17 5.726019 1 Li pz + 103 5.670175 6 Li px 105 5.564465 6 Li pz + 104 -3.980597 6 Li py 11 3.604687 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.051999D-01 - MO Center= -7.7D-04, 2.5D-01, 1.8D-03, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.053167D-01 + MO Center= -7.2D-04, 2.5D-01, 1.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.286808 5 Li s 127 7.312479 7 Li s - 102 -6.250733 6 Li s 131 5.264788 7 Li s - 73 5.207499 5 Li s 14 -4.599811 1 Li s - 98 -3.641336 6 Li s 10 -3.384307 1 Li s - 43 -2.274652 3 H s 100 -2.174281 6 Li py + 69 7.329451 5 Li s 127 7.355375 7 Li s + 102 -6.202111 6 Li s 131 5.209180 7 Li s + 73 5.153131 5 Li s 14 -4.540265 1 Li s + 98 -3.662335 6 Li s 10 -3.406654 1 Li s + 43 -2.289535 3 H s 100 -2.182588 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.364339D-01 - MO Center= -4.2D-03, -5.5D-01, -8.0D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.365539D-01 + MO Center= -4.2D-03, -5.5D-01, -8.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.810211 6 Li s 10 5.620720 1 Li s - 69 -4.289702 5 Li s 127 -4.303552 7 Li s - 102 3.024219 6 Li s 14 2.946381 1 Li s - 73 -2.904938 5 Li s 131 -2.907289 7 Li s - 100 2.456441 6 Li py 12 2.297237 1 Li py + 98 5.825164 6 Li s 10 5.635497 1 Li s + 69 -4.296655 5 Li s 127 -4.310597 7 Li s + 102 2.948544 6 Li s 14 2.878094 1 Li s + 73 -2.834370 5 Li s 131 -2.835940 7 Li s + 100 2.461024 6 Li py 12 2.301631 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.492850D-01 + Vector 62 Occ=0.000000D+00 E= 1.492875D-01 MO Center= 8.3D-03, 6.5D-01, 6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.662445 5 Li dxy 145 -0.656951 7 Li dyz - 142 -0.617381 7 Li dxy 87 0.602575 5 Li dyz - 88 0.561233 5 Li dzz 141 -0.558510 7 Li dxx - 83 -0.528805 5 Li dxx 146 0.523843 7 Li dzz - 128 -0.196381 7 Li px 72 0.192564 5 Li pz + 84 0.662467 5 Li dxy 145 -0.656976 7 Li dyz + 142 -0.617409 7 Li dxy 87 0.602606 5 Li dyz + 88 0.561196 5 Li dzz 141 -0.558471 7 Li dxx + 83 -0.528764 5 Li dxx 146 0.523802 7 Li dzz + 128 -0.196757 7 Li px 72 0.192926 5 Li pz - Vector 63 Occ=0.000000D+00 E= 1.700811D-01 + Vector 63 Occ=0.000000D+00 E= 1.700876D-01 MO Center= -1.3D-01, -5.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.152008 6 Li s 14 9.403411 1 Li s - 42 1.947582 3 H s 98 1.732877 6 Li s - 149 -1.730349 8 H s 95 -1.632437 6 Li px - 97 -1.629631 6 Li pz 150 -1.525039 8 H s - 7 -1.511147 1 Li px 9 -1.486314 1 Li pz + 102 -10.215582 6 Li s 14 9.459579 1 Li s + 42 1.947467 3 H s 98 1.731257 6 Li s + 149 -1.730247 8 H s 95 -1.632465 6 Li px + 97 -1.629653 6 Li pz 150 -1.524994 8 H s + 7 -1.511145 1 Li px 9 -1.486327 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.732730D-01 + Vector 64 Occ=0.000000D+00 E= 1.732830D-01 MO Center= -1.1D-02, -3.5D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.840838 1 Li pz 7 0.818684 1 Li px - 95 -0.737236 6 Li px 97 0.732622 6 Li pz - 84 -0.657919 5 Li dxy 145 0.649660 7 Li dyz - 28 0.598394 1 Li dyz 25 -0.586395 1 Li dxy - 116 -0.516741 6 Li dyz 142 0.517302 7 Li dxy + 9 -0.840976 1 Li pz 7 0.818853 1 Li px + 95 -0.737317 6 Li px 97 0.732733 6 Li pz + 84 -0.657761 5 Li dxy 145 0.649492 7 Li dyz + 28 0.598372 1 Li dyz 25 -0.586369 1 Li dxy + 116 -0.516847 6 Li dyz 142 0.517276 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.738876D-01 - MO Center= -7.6D-03, 3.2D-01, -8.6D-03, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.738958D-01 + MO Center= -7.7D-03, 3.2D-01, -8.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.652103 2 H s 53 -1.659445 4 H s - 73 -1.118149 5 Li s 131 1.113577 7 Li s - 144 -0.737894 7 Li dyy 86 0.733912 5 Li dyy - 127 0.714195 7 Li s 69 -0.677175 5 Li s - 87 0.638123 5 Li dyz 142 -0.641216 7 Li dxy + 33 1.649511 2 H s 53 -1.656849 4 H s + 73 -1.113894 5 Li s 131 1.108974 7 Li s + 144 -0.738062 7 Li dyy 86 0.734085 5 Li dyy + 127 0.711772 7 Li s 69 -0.674708 5 Li s + 87 0.637678 5 Li dyz 142 -0.640774 7 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.824322D-01 + Vector 66 Occ=0.000000D+00 E= 1.824479D-01 MO Center= 1.3D-01, -5.1D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.881541 1 Li s 10 -3.176327 1 Li s - 32 2.953966 2 H s 52 2.939846 4 H s - 98 -2.884939 6 Li s 73 -2.861687 5 Li s - 131 -2.870181 7 Li s 69 2.452587 5 Li s - 127 2.422418 7 Li s 102 1.963461 6 Li s + 14 3.919791 1 Li s 10 -3.179195 1 Li s + 32 2.954292 2 H s 52 2.940179 4 H s + 73 -2.896520 5 Li s 131 -2.904726 7 Li s + 98 -2.888170 6 Li s 69 2.454064 5 Li s + 127 2.423879 7 Li s 102 1.995346 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.892416D-01 + Vector 67 Occ=0.000000D+00 E= 1.892605D-01 MO Center= 2.0D-02, 1.5D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.000123 7 Li s 69 2.972648 5 Li s - 33 -2.037769 2 H s 53 2.037730 4 H s - 52 -1.091874 4 H s 73 1.071146 5 Li s - 32 1.061217 2 H s 131 -1.051817 7 Li s - 130 1.006850 7 Li pz 70 -0.981541 5 Li px + 127 -3.001061 7 Li s 69 2.973482 5 Li s + 33 -2.037146 2 H s 53 2.037108 4 H s + 52 -1.091144 4 H s 32 1.060493 2 H s + 73 1.047762 5 Li s 131 -1.027872 7 Li s + 130 1.007107 7 Li pz 70 -0.981771 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.092539D-01 + Vector 68 Occ=0.000000D+00 E= 2.092754D-01 MO Center= 7.9D-03, 4.7D-01, 8.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.605735 5 Li s 127 -4.598442 7 Li s - 130 1.547376 7 Li pz 72 1.536756 5 Li pz - 70 -1.520448 5 Li px 128 -1.512478 7 Li px - 32 1.456709 2 H s 52 -1.460178 4 H s - 85 -1.437954 5 Li dxz 143 1.431421 7 Li dxz + 69 4.608385 5 Li s 127 -4.601031 7 Li s + 130 1.548322 7 Li pz 72 1.537711 5 Li pz + 70 -1.521385 5 Li px 128 -1.513411 7 Li px + 32 1.457038 2 H s 52 -1.460514 4 H s + 85 -1.438116 5 Li dxz 143 1.431567 7 Li dxz - Vector 69 Occ=0.000000D+00 E= 2.169989D-01 + Vector 69 Occ=0.000000D+00 E= 2.170192D-01 MO Center= -7.4D-03, -2.7D-01, -5.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.798131 7 Li s 14 5.754303 1 Li s - 73 -5.751876 5 Li s 69 5.618125 5 Li s - 127 5.638827 7 Li s 102 5.498334 6 Li s - 10 -3.536918 1 Li s 98 -3.433394 6 Li s - 123 3.219067 7 Li s 65 3.200972 5 Li s + 131 -5.794837 7 Li s 14 5.752083 1 Li s + 73 -5.748691 5 Li s 69 5.616084 5 Li s + 127 5.636834 7 Li s 102 5.493774 6 Li s + 10 -3.534020 1 Li s 98 -3.430368 6 Li s + 123 3.216875 7 Li s 65 3.198787 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.291985D-01 + Vector 70 Occ=0.000000D+00 E= 2.292547D-01 MO Center= -1.5D-02, -7.0D-01, -1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.148414 1 Li s 102 -26.142788 6 Li s - 6 -6.499082 1 Li s 94 6.502951 6 Li s - 7 -5.278579 1 Li px 95 -5.237326 6 Li px - 9 -5.204076 1 Li pz 97 -5.135611 6 Li pz - 15 2.922940 1 Li px 17 2.883899 1 Li pz + 14 26.192517 1 Li s 102 -26.187508 6 Li s + 6 -6.497387 1 Li s 94 6.501254 6 Li s + 7 -5.277056 1 Li px 95 -5.235818 6 Li px + 9 -5.202572 1 Li pz 97 -5.134116 6 Li pz + 15 2.927802 1 Li px 17 2.888687 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.388549D-01 + Vector 71 Occ=0.000000D+00 E= 2.388705D-01 MO Center= -1.3D-02, -5.2D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.979106 6 Li dxx 117 -0.979651 6 Li dzz - 24 0.973075 1 Li dxx 29 -0.966970 1 Li dzz - 146 -0.420047 7 Li dzz 88 -0.411153 5 Li dzz - 83 0.397470 5 Li dxx 141 0.388966 7 Li dxx - 28 0.378731 1 Li dyz 25 -0.366469 1 Li dxy + 112 0.979024 6 Li dxx 117 -0.979614 6 Li dzz + 24 0.973047 1 Li dxx 29 -0.966900 1 Li dzz + 146 -0.420162 7 Li dzz 88 -0.411254 5 Li dzz + 83 0.397582 5 Li dxx 141 0.389084 7 Li dxx + 28 0.378672 1 Li dyz 25 -0.366420 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.424643D-01 + Vector 72 Occ=0.000000D+00 E= 2.424794D-01 MO Center= -1.8D-02, -1.6D-02, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.211793 5 Li s 127 3.223051 7 Li s - 14 -2.765614 1 Li s 102 -2.531826 6 Li s - 131 2.516233 7 Li s 73 2.488103 5 Li s - 33 -1.625010 2 H s 53 -1.630124 4 H s - 32 -1.406437 2 H s 52 -1.407251 4 H s + 69 3.213132 5 Li s 127 3.224400 7 Li s + 14 -2.757261 1 Li s 102 -2.520772 6 Li s + 131 2.506579 7 Li s 73 2.478512 5 Li s + 33 -1.625525 2 H s 53 -1.630638 4 H s + 32 -1.406396 2 H s 52 -1.407205 4 H s - Vector 73 Occ=0.000000D+00 E= 2.631646D-01 + Vector 73 Occ=0.000000D+00 E= 2.632064D-01 MO Center= 1.0D-01, 4.4D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.358775 6 Li s 131 -8.643347 7 Li s - 73 -8.494946 5 Li s 14 6.383576 1 Li s - 123 4.324035 7 Li s 65 4.284371 5 Li s - 96 -3.829807 6 Li py 68 3.697557 5 Li pz - 124 3.684279 7 Li px 126 -3.657358 7 Li pz + 102 10.433582 6 Li s 131 -8.644481 7 Li s + 73 -8.496003 5 Li s 14 6.311255 1 Li s + 123 4.321922 7 Li s 65 4.282225 5 Li s + 96 -3.830723 6 Li py 68 3.698358 5 Li pz + 124 3.685163 7 Li px 126 -3.652606 7 Li pz - Vector 74 Occ=0.000000D+00 E= 2.644228D-01 - MO Center= -1.0D-01, 2.4D-01, -9.8D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.644343D-01 + MO Center= -1.1D-01, 2.4D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.536808 1 Li s 102 -12.425998 6 Li s - 6 -3.376791 1 Li s 7 -2.975369 1 Li px - 9 -2.938021 1 Li pz 94 2.508699 6 Li s - 95 -2.425586 6 Li px 98 -2.405811 6 Li s - 97 -2.391654 6 Li pz 150 2.299197 8 H s + 14 15.611446 1 Li s 102 -12.415585 6 Li s + 6 -3.389817 1 Li s 7 -2.982723 1 Li px + 9 -2.945414 1 Li pz 94 2.496261 6 Li s + 95 -2.418591 6 Li px 98 -2.414092 6 Li s + 97 -2.384976 6 Li pz 150 2.302352 8 H s - Vector 75 Occ=0.000000D+00 E= 2.837356D-01 + Vector 75 Occ=0.000000D+00 E= 2.837638D-01 MO Center= -1.2D-02, -4.7D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.928121 6 Li s 14 22.243678 1 Li s - 98 8.012487 6 Li s 10 -7.827582 1 Li s - 94 4.522782 6 Li s 6 -4.427126 1 Li s - 95 -3.974520 6 Li px 7 -3.920348 1 Li px - 97 -3.888310 6 Li pz 9 -3.858592 1 Li pz + 102 -23.043339 6 Li s 14 22.357437 1 Li s + 98 8.011413 6 Li s 10 -7.826699 1 Li s + 94 4.526074 6 Li s 6 -4.430246 1 Li s + 95 -3.977450 6 Li px 7 -3.923231 1 Li px + 97 -3.891158 6 Li pz 9 -3.861415 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.910435D-01 + Vector 76 Occ=0.000000D+00 E= 2.910612D-01 MO Center= -3.7D-03, -2.4D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.748800 5 Li s 131 -10.770029 7 Li s - 32 -3.317208 2 H s 52 3.324748 4 H s - 67 3.235132 5 Li py 125 -3.222800 7 Li py - 65 -2.779552 5 Li s 123 2.761522 7 Li s - 28 -1.623233 1 Li dyz 116 -1.617384 6 Li dyz + 73 10.761942 5 Li s 131 -10.782984 7 Li s + 32 -3.319686 2 H s 52 3.327218 4 H s + 67 3.233770 5 Li py 125 -3.221414 7 Li py + 65 -2.776993 5 Li s 123 2.758947 7 Li s + 28 -1.622558 1 Li dyz 116 -1.616635 6 Li dyz - Vector 77 Occ=0.000000D+00 E= 3.117188D-01 + Vector 77 Occ=0.000000D+00 E= 3.117427D-01 MO Center= -6.4D-03, 3.1D-01, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.402808 7 Li s 73 13.296070 5 Li s - 32 3.746084 2 H s 52 -3.708110 4 H s - 9 -3.052215 1 Li pz 97 -3.057631 6 Li pz - 95 3.012001 6 Li px 7 2.966816 1 Li px - 65 -2.848528 5 Li s 123 2.830241 7 Li s + 131 -13.429542 7 Li s 73 13.322794 5 Li s + 32 3.744030 2 H s 52 -3.705996 4 H s + 9 -3.053053 1 Li pz 97 -3.058458 6 Li pz + 95 3.012782 6 Li px 7 2.967561 1 Li px + 65 -2.850579 5 Li s 123 2.832322 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.178162D-01 + Vector 78 Occ=0.000000D+00 E= 3.178320D-01 MO Center= 3.4D-02, 3.4D-01, 6.5D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.818395 5 Li s 127 4.815101 7 Li s - 43 -3.867072 3 H s 150 -3.697595 8 H s - 14 3.589431 1 Li s 73 -3.544785 5 Li s - 131 -3.223978 7 Li s 102 3.179211 6 Li s - 33 -1.802615 2 H s 53 -1.808420 4 H s + 69 4.816831 5 Li s 127 4.813499 7 Li s + 43 -3.867058 3 H s 150 -3.697513 8 H s + 14 3.588297 1 Li s 73 -3.542910 5 Li s + 131 -3.221184 7 Li s 102 3.175542 6 Li s + 33 -1.803092 2 H s 53 -1.808930 4 H s - Vector 79 Occ=0.000000D+00 E= 3.396861D-01 + Vector 79 Occ=0.000000D+00 E= 3.397004D-01 MO Center= 4.0D-02, 3.4D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.465889 1 Li s 102 6.342348 6 Li s - 131 -6.323215 7 Li s 73 -6.191643 5 Li s - 10 -2.813808 1 Li s 98 -2.763060 6 Li s - 33 2.340492 2 H s 53 2.273142 4 H s - 42 2.158275 3 H s 149 1.998679 8 H s + 14 6.477059 1 Li s 102 6.354712 6 Li s + 131 -6.334137 7 Li s 73 -6.204324 5 Li s + 10 -2.813824 1 Li s 98 -2.762824 6 Li s + 33 2.339891 2 H s 53 2.272464 4 H s + 42 2.156671 3 H s 149 1.997034 8 H s - Vector 80 Occ=0.000000D+00 E= 3.413219D-01 + Vector 80 Occ=0.000000D+00 E= 3.413337D-01 MO Center= -4.9D-02, 1.2D-02, 2.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.530832 7 Li s 69 2.433225 5 Li s - 65 1.703145 5 Li s 123 -1.679033 7 Li s - 73 1.594274 5 Li s 88 -1.073743 5 Li dzz - 141 1.067717 7 Li dxx 83 -1.016704 5 Li dxx - 146 1.004880 7 Li dzz 145 -0.875515 7 Li dyz + 127 -2.531680 7 Li s 69 2.433882 5 Li s + 65 1.703016 5 Li s 123 -1.679051 7 Li s + 73 1.582111 5 Li s 88 -1.073443 5 Li dzz + 141 1.067423 7 Li dxx 83 -1.016386 5 Li dxx + 146 1.004556 7 Li dzz 145 -0.875949 7 Li dyz - Vector 81 Occ=0.000000D+00 E= 3.604025D-01 - MO Center= -2.5D-03, 2.7D-01, -3.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.604120D-01 + MO Center= -3.3D-04, 2.3D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.890765 6 Li s 14 -6.470202 1 Li s - 10 -5.885302 1 Li s 98 5.059645 6 Li s - 149 3.650379 8 H s 73 -3.104622 5 Li s - 131 -3.066602 7 Li s 8 -2.260202 1 Li py - 68 -1.673007 5 Li pz 124 -1.654916 7 Li px + 102 12.777901 6 Li s 14 -7.473886 1 Li s + 10 -6.062879 1 Li s 98 5.392729 6 Li s + 149 3.380050 8 H s 73 -2.563105 5 Li s + 131 -2.536967 7 Li s 8 -2.285830 1 Li py + 11 -1.668352 1 Li px 13 -1.621476 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.605365D-01 - MO Center= 4.8D-02, 5.2D-01, 6.5D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.605671D-01 + MO Center= 4.6D-02, 5.7D-01, 6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.356639 1 Li s 73 -5.976000 5 Li s - 131 -5.842621 7 Li s 42 3.997043 3 H s - 98 -3.939092 6 Li s 149 2.862485 8 H s - 125 -2.558201 7 Li py 67 -2.520591 5 Li py - 10 2.219137 1 Li s 96 -2.027135 6 Li py + 14 10.757688 1 Li s 73 -6.254859 5 Li s + 131 -6.118136 7 Li s 42 3.995605 3 H s + 98 -3.470758 6 Li s 149 3.183892 8 H s + 125 -2.671131 7 Li py 67 -2.632868 5 Li py + 102 2.131175 6 Li s 96 -1.904195 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.665136D-01 + Vector 83 Occ=0.000000D+00 E= 3.665207D-01 MO Center= 3.9D-02, 1.2D+00, 3.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.375810 3 H s 150 4.346052 8 H s - 149 -4.045249 8 H s 43 -3.896065 3 H s - 8 -2.151913 1 Li py 96 1.886642 6 Li py - 12 1.159550 1 Li py 26 1.076493 1 Li dxz - 100 -1.054171 6 Li py 94 -1.039412 6 Li s + 42 4.378968 3 H s 150 4.346319 8 H s + 149 -4.042682 8 H s 43 -3.896669 3 H s + 8 -2.151983 1 Li py 96 1.885939 6 Li py + 12 1.159975 1 Li py 26 1.076839 1 Li dxz + 100 -1.054377 6 Li py 102 1.058809 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.688619D-01 - MO Center= -1.4D-02, 2.2D-01, -3.3D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.688886D-01 + MO Center= -1.4D-02, 2.2D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.778185 7 Li s 73 6.600778 5 Li s - 32 3.391160 2 H s 52 -3.407475 4 H s - 69 -1.835840 5 Li s 127 1.795535 7 Li s - 33 -1.413279 2 H s 53 1.415109 4 H s - 126 -1.404611 7 Li pz 66 1.394712 5 Li px + 131 -6.799553 7 Li s 73 6.621739 5 Li s + 32 3.390843 2 H s 52 -3.407189 4 H s + 69 -1.836250 5 Li s 127 1.795968 7 Li s + 33 -1.413906 2 H s 53 1.415807 4 H s + 126 -1.405800 7 Li pz 66 1.395919 5 Li px - Vector 85 Occ=0.000000D+00 E= 3.699101D-01 - MO Center= -6.0D-03, -5.5D-01, 5.5D-02, r^2= 9.3D+00 + Vector 85 Occ=0.000000D+00 E= 3.699244D-01 + MO Center= -5.6D-03, -5.5D-01, 5.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.290065 6 Li dxy 116 -1.248878 6 Li dyz - 28 1.176877 1 Li dyz 25 -1.098859 1 Li dxy - 142 -1.049290 7 Li dxy 87 0.992935 5 Li dyz - 145 -0.939494 7 Li dyz 84 0.926281 5 Li dxy - 124 0.843014 7 Li px 68 -0.768966 5 Li pz + 113 1.292230 6 Li dxy 116 -1.251195 6 Li dyz + 28 1.177807 1 Li dyz 25 -1.099908 1 Li dxy + 142 -1.050818 7 Li dxy 87 0.994437 5 Li dyz + 145 -0.940433 7 Li dyz 84 0.927401 5 Li dxy + 124 0.846650 7 Li px 131 -0.781666 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.719707D-01 + Vector 86 Occ=0.000000D+00 E= 3.719944D-01 MO Center= -1.5D-02, -3.2D-01, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.551463 6 Li s 73 -3.783622 5 Li s - 14 3.673113 1 Li s 131 -3.610277 7 Li s - 6 -3.356704 1 Li s 94 -3.281532 6 Li s - 42 -2.779818 3 H s 149 -1.926536 8 H s - 123 -1.705729 7 Li s 65 -1.679223 5 Li s + 102 4.569278 6 Li s 73 -3.800241 5 Li s + 14 3.689176 1 Li s 131 -3.626695 7 Li s + 6 -3.356958 1 Li s 94 -3.282240 6 Li s + 42 -2.777482 3 H s 149 -1.926323 8 H s + 123 -1.705132 7 Li s 65 -1.678679 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.859166D-01 + Vector 87 Occ=0.000000D+00 E= 3.859449D-01 MO Center= -9.0D-03, 6.6D-01, 5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.559032 1 Li pz 7 2.528347 1 Li px - 97 2.523245 6 Li pz 95 -2.467412 6 Li px - 66 2.181482 5 Li px 124 -2.182035 7 Li px - 126 -2.170374 7 Li pz 68 2.130847 5 Li pz - 116 1.653655 6 Li dyz 113 -1.620940 6 Li dxy + 9 -2.558371 1 Li pz 7 2.527692 1 Li px + 97 2.522554 6 Li pz 95 -2.466743 6 Li px + 66 2.180964 5 Li px 124 -2.181447 7 Li px + 126 -2.169789 7 Li pz 68 2.130290 5 Li pz + 116 1.652337 6 Li dyz 113 -1.619631 6 Li dxy - Vector 88 Occ=0.000000D+00 E= 3.935889D-01 + Vector 88 Occ=0.000000D+00 E= 3.936122D-01 MO Center= -2.6D-03, -2.0D-01, -1.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.588443 4 H s 33 2.567809 2 H s - 52 2.300054 4 H s 32 -2.279771 2 H s - 127 2.287331 7 Li s 69 -2.178976 5 Li s - 97 1.753880 6 Li pz 9 1.706194 1 Li pz - 95 -1.713665 6 Li px 144 -1.689906 7 Li dyy + 53 -2.588703 4 H s 33 2.568062 2 H s + 52 2.300157 4 H s 32 -2.279866 2 H s + 127 2.289622 7 Li s 69 -2.181137 5 Li s + 97 1.753822 6 Li pz 9 1.706130 1 Li pz + 95 -1.713608 6 Li px 144 -1.690053 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.994861D-01 - MO Center= 2.6D-02, 9.3D-03, 2.8D-03, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 3.995111D-01 + MO Center= 2.6D-02, 8.5D-03, 2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.376315 1 Li s 102 -8.197219 6 Li s - 149 2.427130 8 H s 42 -2.375306 3 H s - 10 -2.223943 1 Li s 98 2.142700 6 Li s - 8 -1.828171 1 Li py 96 1.767333 6 Li py - 15 1.559237 1 Li px 103 1.562876 6 Li px + 14 8.387821 1 Li s 102 -8.207907 6 Li s + 149 2.425518 8 H s 42 -2.373769 3 H s + 10 -2.223532 1 Li s 98 2.142683 6 Li s + 8 -1.828470 1 Li py 96 1.767686 6 Li py + 15 1.562287 1 Li px 103 1.565935 6 Li px - Vector 90 Occ=0.000000D+00 E= 4.040267D-01 - MO Center= -2.2D-02, 2.3D-01, -2.0D-02, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.040340D-01 + MO Center= -2.1D-02, 2.3D-01, -2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.864951 5 Li s 127 9.878551 7 Li s - 10 -5.548508 1 Li s 43 -5.327531 3 H s - 98 -5.200138 6 Li s 150 -4.818522 8 H s - 65 2.258510 5 Li s 123 2.256257 7 Li s - 130 -2.092863 7 Li pz 70 -2.050076 5 Li px + 69 9.867467 5 Li s 127 9.881023 7 Li s + 10 -5.549856 1 Li s 43 -5.328420 3 H s + 98 -5.201357 6 Li s 150 -4.819292 8 H s + 65 2.258467 5 Li s 123 2.256190 7 Li s + 130 -2.093485 7 Li pz 70 -2.050691 5 Li px - Vector 91 Occ=0.000000D+00 E= 4.158031D-01 - MO Center= 6.8D-03, -7.4D-01, 5.8D-03, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.158163D-01 + MO Center= 6.8D-03, -7.4D-01, 5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.155404 1 Li s 102 -5.072272 6 Li s - 98 -4.316826 6 Li s 10 3.925618 1 Li s - 115 1.996689 6 Li dyy 27 -1.962194 1 Li dyy - 112 1.887602 6 Li dxx 117 1.890198 6 Li dzz - 29 -1.852351 1 Li dzz 24 -1.834533 1 Li dxx + 14 5.169426 1 Li s 102 -5.085988 6 Li s + 98 -4.316879 6 Li s 10 3.925687 1 Li s + 115 1.996938 6 Li dyy 27 -1.962478 1 Li dyy + 112 1.887762 6 Li dxx 117 1.890355 6 Li dzz + 29 -1.852562 1 Li dzz 24 -1.834740 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.254768D-01 + Vector 92 Occ=0.000000D+00 E= 4.254971D-01 MO Center= -3.6D-02, -1.1D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.002078 5 Li s 127 4.018582 7 Li s - 42 2.738510 3 H s 149 2.427416 8 H s - 10 -2.176288 1 Li s 98 -2.121332 6 Li s - 146 -1.820279 7 Li dzz 83 -1.811041 5 Li dxx - 88 -1.763022 5 Li dzz 141 -1.746567 7 Li dxx + 69 4.006789 5 Li s 127 4.023314 7 Li s + 42 2.738745 3 H s 149 2.427646 8 H s + 10 -2.179331 1 Li s 98 -2.124347 6 Li s + 146 -1.820293 7 Li dzz 83 -1.811056 5 Li dxx + 88 -1.763068 5 Li dzz 141 -1.746619 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.421473D-01 + Vector 93 Occ=0.000000D+00 E= 4.421556D-01 MO Center= -1.9D-02, -7.4D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.234471 6 Li s 131 -4.073908 7 Li s - 14 4.042681 1 Li s 73 -4.055700 5 Li s - 33 3.820529 2 H s 53 3.820147 4 H s - 32 -2.748043 2 H s 52 -2.750814 4 H s - 10 -2.347076 1 Li s 98 -2.197021 6 Li s + 102 4.248264 6 Li s 131 -4.087373 7 Li s + 14 4.056193 1 Li s 73 -4.069219 5 Li s + 33 3.821117 2 H s 53 3.820762 4 H s + 32 -2.748218 2 H s 52 -2.751004 4 H s + 10 -2.349498 1 Li s 98 -2.199512 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.497075D-01 + Vector 94 Occ=0.000000D+00 E= 4.497140D-01 MO Center= -2.3D-02, -7.7D-01, -1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.134083 1 Li s 102 -6.071606 6 Li s - 6 3.237869 1 Li s 94 -3.251377 6 Li s - 98 -3.070489 6 Li s 10 3.030643 1 Li s - 114 -2.771807 6 Li dxz 26 2.691035 1 Li dxz - 8 -2.144810 1 Li py 96 2.030112 6 Li py + 14 6.133492 1 Li s 102 -6.070887 6 Li s + 6 3.237634 1 Li s 94 -3.251144 6 Li s + 98 -3.070342 6 Li s 10 3.030579 1 Li s + 114 -2.771993 6 Li dxz 26 2.691254 1 Li dxz + 8 -2.145052 1 Li py 96 2.030257 6 Li py - Vector 95 Occ=0.000000D+00 E= 4.512871D-01 - MO Center= -6.4D-02, -5.7D-01, -6.0D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.512921D-01 + MO Center= -6.3D-02, -5.7D-01, -5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 2.658285 5 Li py 125 -2.632114 7 Li py - 126 -2.384730 7 Li pz 66 2.354665 5 Li px - 9 -2.280888 1 Li pz 33 2.285886 2 H s - 53 -2.269600 4 H s 7 2.222026 1 Li px - 68 -2.121126 5 Li pz 124 2.111433 7 Li px + 67 2.658559 5 Li py 125 -2.632376 7 Li py + 126 -2.384437 7 Li pz 66 2.354356 5 Li px + 9 -2.280352 1 Li pz 33 2.286252 2 H s + 53 -2.269913 4 H s 7 2.221513 1 Li px + 68 -2.121167 5 Li pz 124 2.111471 7 Li px - Vector 96 Occ=0.000000D+00 E= 4.541746D-01 + Vector 96 Occ=0.000000D+00 E= 4.541869D-01 MO Center= 3.7D-02, -5.9D-01, 3.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.837736 6 Li px 97 -2.839891 6 Li pz - 9 2.509913 1 Li pz 7 -2.433371 1 Li px - 116 -1.636482 6 Li dyz 113 1.577888 6 Li dxy - 112 -1.398444 6 Li dxx 117 1.394327 6 Li dzz - 24 -1.279281 1 Li dxx 29 1.276673 1 Li dzz + 95 2.837639 6 Li px 97 -2.839838 6 Li pz + 9 2.510668 1 Li pz 7 -2.434162 1 Li px + 116 -1.636114 6 Li dyz 113 1.577561 6 Li dxy + 112 -1.398261 6 Li dxx 117 1.394128 6 Li dzz + 24 -1.279491 1 Li dxx 29 1.276897 1 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.353226D-01 - MO Center= 3.7D-03, 4.9D-01, 5.9D-03, r^2= 9.8D+00 + Vector 97 Occ=0.000000D+00 E= 5.353399D-01 + MO Center= 3.7D-03, 4.9D-01, 5.8D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.621921 6 Li s 68 3.732188 5 Li pz - 126 -3.711277 7 Li pz 124 3.686897 7 Li px - 66 -3.633519 5 Li px 96 -3.526039 6 Li py - 73 -3.477958 5 Li s 131 -3.486502 7 Li s - 8 -3.026985 1 Li py 67 -2.431188 5 Li py + 102 4.616982 6 Li s 68 3.732030 5 Li pz + 126 -3.711110 7 Li pz 124 3.686745 7 Li px + 66 -3.633353 5 Li px 96 -3.526106 6 Li py + 73 -3.472536 5 Li s 131 -3.481185 7 Li s + 8 -3.026982 1 Li py 67 -2.431457 5 Li py + + Vector 98 Occ=0.000000D+00 E= 5.679476D-01 + MO Center= 5.1D-03, -5.1D-01, 2.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.891627 1 Li s 102 -18.377009 6 Li s + 7 -6.003016 1 Li px 9 -5.922418 1 Li pz + 95 -5.714828 6 Li px 97 -5.610331 6 Li pz + 6 -3.528195 1 Li s 24 -3.351080 1 Li dxx + 26 -3.360657 1 Li dxz 29 -3.307064 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.231659D-01 + MO Center= -2.7D-03, 7.3D-02, -9.8D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.970465 1 Li s 131 -6.745369 7 Li s + 73 -6.706254 5 Li s 102 6.621765 6 Li s + 126 -3.988573 7 Li pz 66 -3.905229 5 Li px + 68 3.904101 5 Li pz 123 3.914390 7 Li s + 42 -3.884035 3 H s 65 3.902615 5 Li s + + Vector 100 Occ=0.000000D+00 E= 6.548925D-01 + MO Center= 1.6D-03, 1.3D-01, -6.8D-04, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.027940 5 Li s 131 -7.045246 7 Li s + 126 -2.484878 7 Li pz 66 2.441551 5 Li px + 68 -2.400844 5 Li pz 124 2.364878 7 Li px + 67 2.323799 5 Li py 125 -2.305936 7 Li py + 86 -1.879345 5 Li dyy 144 1.871387 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.555133D-01 + MO Center= 1.3D-01, 1.0D+00, -3.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.785374 5 Li s 131 -2.582550 7 Li s + 67 1.963574 5 Li py 86 -1.864750 5 Li dyy + 125 -1.774927 7 Li py 52 1.670376 4 H s + 144 1.655486 7 Li dyy 32 -1.541851 2 H s + 65 1.446348 5 Li s 123 -1.303209 7 Li s + + Vector 102 Occ=0.000000D+00 E= 7.568574D-01 + MO Center= -5.5D-02, 9.9D-01, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.895263 5 Li s 127 1.864569 7 Li s + 43 -1.558711 3 H s 126 -1.410780 7 Li pz + 150 -1.394266 8 H s 98 -1.289640 6 Li s + 124 1.280638 7 Li px 66 -1.178401 5 Li px + 68 1.135312 5 Li pz 131 -1.140839 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.817132D-01 + MO Center= -2.5D-02, -9.1D-01, -1.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.945871 1 Li s 98 -2.916728 6 Li s + 94 2.353708 6 Li s 6 -2.220472 1 Li s + 102 -1.621447 6 Li s 14 1.575567 1 Li s + 115 -1.051379 6 Li dyy 27 0.994423 1 Li dyy + 150 0.975718 8 H s 43 -0.899638 3 H s + + Vector 104 Occ=0.000000D+00 E= 7.858694D-01 + MO Center= 1.8D-02, 9.4D-01, 6.6D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.971505 6 Li pz 95 0.949032 6 Li px + 9 0.777348 1 Li pz 7 -0.771473 1 Li px + 49 0.638469 3 H pz 47 -0.630075 3 H px + 141 0.633207 7 Li dxx 88 -0.629332 5 Li dzz + 124 0.631902 7 Li px 68 -0.618900 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.070992D-01 + MO Center= -2.8D-02, -7.8D-01, -4.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.625939 2 H s 52 -2.610036 4 H s + 65 -2.403313 5 Li s 123 2.390533 7 Li s + 69 1.333232 5 Li s 127 -1.321344 7 Li s + 9 -1.145336 1 Li pz 7 1.135248 1 Li px + 97 -1.073976 6 Li pz 24 1.053730 1 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.259247D-01 + MO Center= -3.6D-03, -6.7D-01, -7.5D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.245958 1 Li pz 97 1.238718 6 Li pz + 7 1.226158 1 Li px 95 -1.219850 6 Li px + 112 1.063518 6 Li dxx 117 -1.062057 6 Li dzz + 24 1.051106 1 Li dxx 29 -1.053174 1 Li dzz + 37 -0.606599 2 H px 59 0.598049 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.309481D-01 + MO Center= -8.1D-03, -1.8D-01, 7.0D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.609951 3 H s 149 2.571507 8 H s + 6 2.175893 1 Li s 94 2.032745 6 Li s + 102 1.879697 6 Li s 73 -1.337048 5 Li s + 131 -1.313064 7 Li s 98 1.219785 6 Li s + 112 -1.191399 6 Li dxx 127 -1.192250 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.807987D-01 + MO Center= 6.9D-03, -4.1D-01, 2.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.805620 1 Li s 94 3.580807 6 Li s + 102 2.057879 6 Li s 149 1.573449 8 H s + 115 -1.547674 6 Li dyy 42 1.409289 3 H s + 27 -1.401159 1 Li dyy 112 -1.149538 6 Li dxx + 117 -1.146798 6 Li dzz 73 -1.022227 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.879934D-01 + MO Center= -9.1D-03, -4.8D-01, -7.5D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.496714 2 H s 52 -3.502297 4 H s + 65 1.597865 5 Li s 123 -1.601883 7 Li s + 73 -1.131937 5 Li s 131 1.133339 7 Li s + 67 -1.024036 5 Li py 125 1.027028 7 Li py + 53 0.813413 4 H s 33 -0.804352 2 H s + + Vector 110 Occ=0.000000D+00 E= 9.142246D-01 + MO Center= 1.1D-02, 1.0D+00, 1.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.216600 1 Li s 102 -17.143478 6 Li s + 7 -3.000863 1 Li px 9 -2.965010 1 Li pz + 95 -2.880439 6 Li px 97 -2.822240 6 Li pz + 96 2.580565 6 Li py 42 2.364916 3 H s + 8 -2.339067 1 Li py 149 -2.142350 8 H s + + Vector 111 Occ=0.000000D+00 E= 9.592294D-01 + MO Center= 1.1D-03, -5.8D-02, 5.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.252409 7 Li s 65 3.235293 5 Li s + 32 -2.287248 2 H s 52 -2.283589 4 H s + 69 -1.998307 5 Li s 127 -2.004594 7 Li s + 149 -1.677738 8 H s 42 -1.642706 3 H s + 43 1.540249 3 H s 150 1.466785 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.092253D+00 + MO Center= -3.6D-02, -8.3D-01, -3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.478562 6 Li s 131 -2.029350 7 Li s + 73 -2.010266 5 Li s 14 1.596279 1 Li s + 65 -1.386108 5 Li s 123 -1.381356 7 Li s + 108 1.203977 6 Li dxz 20 1.192866 1 Li dxz + 146 1.066939 7 Li dzz 83 1.053901 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.101128D+00 + MO Center= 3.8D-02, 9.5D-01, 4.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.866018 1 Li s 102 -3.424722 6 Li s + 6 2.186186 1 Li s 94 -1.930064 6 Li s + 149 -1.719152 8 H s 42 1.555034 3 H s + 148 -0.999738 8 H s 41 0.978067 3 H s + 24 -0.944990 1 Li dxx 47 0.947282 3 H px + + Vector 114 Occ=0.000000D+00 E= 1.153851D+00 + MO Center= 1.8D-02, 6.0D-01, 2.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.879128 5 Li dxy 136 -0.881567 7 Li dxy + 81 0.794590 5 Li dyz 139 -0.786738 7 Li dyz + 84 -0.537895 5 Li dxy 142 0.534516 7 Li dxy + 110 0.447329 6 Li dyz 22 -0.419998 1 Li dyz + 87 -0.419622 5 Li dyz 145 0.416709 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.154408D+00 + MO Center= 1.1D-03, -9.1D-02, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.441013 6 Li s 6 4.407140 1 Li s + 65 -3.719777 5 Li s 123 -3.628630 7 Li s + 69 -3.151042 5 Li s 127 -3.121943 7 Li s + 10 2.803375 1 Li s 98 2.789120 6 Li s + 14 -2.709247 1 Li s 73 2.683644 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.168490D+00 + MO Center= 2.0D-02, 5.4D-01, 7.2D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.498960 6 Li s 14 6.452359 1 Li s + 98 -2.762165 6 Li s 10 2.661606 1 Li s + 94 -2.323259 6 Li s 6 2.272155 1 Li s + 115 1.406097 6 Li dyy 27 -1.353063 1 Li dyy + 112 1.096423 6 Li dxx 24 -1.073918 1 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.169812D+00 + MO Center= -3.0D-02, 1.9D-01, -6.1D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.513824 7 Li s 65 5.434001 5 Li s + 127 -2.178906 7 Li s 69 2.112912 5 Li s + 131 1.922572 7 Li s 73 -1.871133 5 Li s + 141 1.614818 7 Li dxx 83 -1.593890 5 Li dxx + 146 1.597252 7 Li dzz 88 -1.579368 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.206060D+00 + MO Center= 7.6D-03, -3.7D-01, 6.4D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.099350 1 Li s 94 -3.060926 6 Li s + 102 1.676295 6 Li s 14 -1.554686 1 Li s + 98 -1.546086 6 Li s 10 1.376468 1 Li s + 21 -0.868316 1 Li dyy 109 0.865743 6 Li dyy + 96 -0.691075 6 Li py 29 -0.636301 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.211882D+00 + MO Center= -1.9D-02, -9.1D-01, -2.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.640732 6 Li s 14 5.524175 1 Li s + 94 4.045998 6 Li s 6 -4.025046 1 Li s + 98 2.635734 6 Li s 10 -2.588728 1 Li s + 7 -1.521497 1 Li px 95 -1.526568 6 Li px + 9 -1.505878 1 Li pz 97 -1.491834 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.221850D+00 + MO Center= -3.9D-03, 7.1D-01, -6.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.814615 5 Li s 127 3.827564 7 Li s + 65 3.747497 5 Li s 123 3.759521 7 Li s + 43 -2.458905 3 H s 150 -2.271601 8 H s + 14 1.617601 1 Li s 10 -1.497236 1 Li s + 33 -1.448694 2 H s 53 -1.450055 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.225495D+00 + MO Center= -1.3D-02, -8.1D-01, -3.0D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.186045 6 Li dyz 97 1.154108 6 Li pz + 113 -1.158699 6 Li dxy 9 -1.146038 1 Li pz + 95 -1.134631 6 Li px 7 1.118981 1 Li px + 28 -1.120891 1 Li dyz 25 1.108174 1 Li dxy + 110 -0.918517 6 Li dyz 107 0.904478 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.238034D+00 + MO Center= -3.2D-02, -4.4D-01, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.536389 6 Li dzz 18 0.531735 1 Li dxx + 106 0.533482 6 Li dxx 23 -0.525023 1 Li dzz + 22 0.386354 1 Li dyz 19 -0.370561 1 Li dxy + 77 0.359634 5 Li dxx 140 -0.347599 7 Li dzz + 135 0.336370 7 Li dxx 82 -0.327282 5 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.247887D+00 + MO Center= 2.5D-02, 1.6D-02, -1.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.891071 1 Li s 94 1.850484 6 Li s + 65 -1.585020 5 Li s 123 -1.556507 7 Li s + 14 -1.507952 1 Li s 73 1.359462 5 Li s + 131 1.335792 7 Li s 102 -1.240088 6 Li s + 69 1.229508 5 Li s 127 1.228446 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.268376D+00 + MO Center= 4.1D-02, 4.0D-02, 6.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.965799 7 Li s 65 1.942922 5 Li s + 131 0.948602 7 Li s 73 -0.926289 5 Li s + 97 0.811481 6 Li pz 95 -0.804588 6 Li px + 137 0.767857 7 Li dxz 79 -0.760365 5 Li dxz + 127 0.750911 7 Li s 69 -0.716521 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.281191D+00 + MO Center= 7.6D-02, 3.8D-01, 7.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.633427 5 Li s 131 -2.631835 7 Li s + 126 -1.568724 7 Li pz 66 1.537032 5 Li px + 67 1.500660 5 Li py 125 -1.497411 7 Li py + 68 -1.398635 5 Li pz 32 -1.377460 2 H s + 52 1.384109 4 H s 124 1.378546 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.283131D+00 + MO Center= -1.0D-01, 4.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.560059 5 Li pz 124 -0.562243 7 Li px + 73 -0.524274 5 Li s 131 0.523949 7 Li s + 82 0.491573 5 Li dzz 135 -0.492102 7 Li dxx + 77 -0.486105 5 Li dxx 140 0.484999 7 Li dzz + 97 0.450669 6 Li pz 136 -0.429270 7 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.310629D+00 + MO Center= -1.5D-02, -5.9D-01, -9.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.141524 1 Li s 94 -5.062041 6 Li s + 27 -1.721365 1 Li dyy 115 1.715087 6 Li dyy + 114 -1.489016 6 Li dxz 26 1.456647 1 Li dxz + 98 -1.440967 6 Li s 10 1.362386 1 Li s + 108 1.176919 6 Li dxz 20 -1.167389 1 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.340363D+00 + MO Center= 6.0D-02, -2.2D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.645668 6 Li s 73 2.552743 5 Li s + 131 2.375566 7 Li s 14 -2.293715 1 Li s + 33 -1.939836 2 H s 53 -1.775580 4 H s + 32 1.364762 2 H s 52 1.228348 4 H s + 10 1.079423 1 Li s 98 0.973691 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.341534D+00 + MO Center= -8.9D-02, 1.0D-01, 9.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.239111 7 Li s 53 -0.892556 4 H s + 52 0.688538 4 H s 137 -0.681108 7 Li dxz + 73 -0.674454 5 Li s 79 0.628786 5 Li dxz + 139 -0.476744 7 Li dyz 33 0.465382 2 H s + 111 -0.455615 6 Li dzz 18 -0.450323 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.366629D+00 + MO Center= 3.7D-02, 5.1D-01, 4.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.948106 1 Li s 102 -5.707917 6 Li s + 94 -2.161003 6 Li s 6 2.141011 1 Li s + 150 -2.001790 8 H s 43 1.963057 3 H s + 42 -1.790067 3 H s 149 1.791731 8 H s + 115 1.355908 6 Li dyy 27 -1.281354 1 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.442781D+00 + MO Center= 5.1D-02, -2.3D-01, -6.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.518906 6 Li s 6 3.501265 1 Li s + 123 2.707573 7 Li s 127 -2.558914 7 Li s + 69 -2.396884 5 Li s 131 2.372819 7 Li s + 65 2.219078 5 Li s 102 -2.125691 6 Li s + 14 -1.919771 1 Li s 98 1.898986 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.444022D+00 + MO Center= -6.5D-02, -2.3D-01, 5.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.517304 5 Li s 131 -4.129802 7 Li s + 65 2.785449 5 Li s 123 -2.321880 7 Li s + 86 -1.472875 5 Li dyy 83 -1.323944 5 Li dxx + 88 -1.312814 5 Li dzz 144 1.261826 7 Li dyy + 146 1.107697 7 Li dzz 141 1.070983 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.559910D+00 + MO Center= -3.6D-03, 5.1D-02, -1.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.089348 1 Li s 94 12.921815 6 Li s + 65 12.287716 5 Li s 123 12.176402 7 Li s + 83 -4.466677 5 Li dxx 88 -4.485073 5 Li dzz + 141 -4.432478 7 Li dxx 146 -4.442927 7 Li dzz + 86 -4.354232 5 Li dyy 144 -4.313975 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.582020D+00 + MO Center= 1.0D-02, 8.1D-01, 1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.788066 5 Li s 123 -16.804206 7 Li s + 86 -6.269043 5 Li dyy 144 6.266443 7 Li dyy + 83 -6.064941 5 Li dxx 146 6.083088 7 Li dzz + 88 -6.043975 5 Li dzz 141 6.040353 7 Li dxx + 61 -3.011686 5 Li s 119 3.013390 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.659193D+00 + MO Center= 7.9D-02, -1.0D+00, 7.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.610401 6 Li s 102 12.963749 6 Li s + 6 -12.782307 1 Li s 14 -12.701417 1 Li s + 112 -6.636558 6 Li dxx 117 -6.609380 6 Li dzz + 115 -6.070915 6 Li dyy 24 5.957473 1 Li dxx + 29 5.935794 1 Li dzz 27 5.293919 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.669601D+00 + MO Center= -1.0D-01, -2.3D-01, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.522113 1 Li s 94 11.710573 6 Li s + 123 -9.708114 7 Li s 65 -9.615039 5 Li s + 27 -5.631576 1 Li dyy 24 -5.419937 1 Li dxx + 29 -5.425155 1 Li dzz 115 -4.930471 6 Li dyy + 146 4.600257 7 Li dzz 83 4.540375 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.337131D+00 + MO Center= 5.4D-02, 1.5D+00, 6.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.769436 8 H s 41 2.693665 3 H s + 94 2.393967 6 Li s 6 -2.374497 1 Li s + 149 1.670802 8 H s 42 -1.634289 3 H s + 147 1.190831 8 H s 150 -1.185891 8 H s + 40 -1.142056 3 H s 43 1.061765 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.355688D+00 + MO Center= -1.6D-02, -1.0D+00, -3.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.064398 4 H s 32 2.052535 2 H s + 51 -1.873051 4 H s 53 -1.874253 4 H s + 31 -1.862913 2 H s 33 -1.865907 2 H s + 14 -1.661394 1 Li s 102 -1.653116 6 Li s + 131 1.654015 7 Li s 73 1.635917 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.415926D+00 + MO Center= -2.6D-02, -1.0D+00, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.989944 2 H s 52 1.980361 4 H s + 31 1.872903 2 H s 51 -1.862972 4 H s + 73 -1.776552 5 Li s 131 1.780913 7 Li s + 33 1.523784 2 H s 53 -1.514221 4 H s + 30 -1.154685 2 H s 50 1.148600 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.502115D+00 + MO Center= 2.8D-02, 1.6D+00, 3.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.671789 5 Li s 127 2.679529 7 Li s + 43 -2.293996 3 H s 150 -2.171707 8 H s + 41 -1.985406 3 H s 42 1.923539 3 H s + 148 -1.895402 8 H s 149 1.850946 8 H s + 10 -1.398805 1 Li s 98 -1.395383 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.397568D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.696682 5 Li s 123 0.696430 7 Li s + 44 0.643016 3 H px 46 0.632612 3 H pz + 151 -0.633304 8 H px 153 -0.622244 8 H pz + 47 -0.466185 3 H px 154 0.463667 8 H px + 49 -0.458664 3 H pz 156 0.455514 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.745581D+00 + MO Center= 2.5D-02, 1.4D+00, 3.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.107428 6 Li s 14 4.036723 1 Li s + 94 0.907248 6 Li s 45 0.894126 3 H py + 42 0.877619 3 H s 96 0.878349 6 Li py + 152 -0.873450 8 H py 149 -0.811433 8 H s + 8 -0.786289 1 Li py 48 -0.785144 3 H py + + Vector 143 Occ=0.000000D+00 E= 3.754509D+00 + MO Center= 5.4D-02, 1.6D+00, 6.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.658653 8 H pz 151 -0.646340 8 H px + 46 -0.635928 3 H pz 44 0.627181 3 H px + 156 -0.569747 8 H pz 154 0.561868 8 H px + 49 0.555841 3 H pz 47 -0.545273 3 H px + 68 -0.203761 5 Li pz 124 0.196692 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.757340D+00 + MO Center= 2.4D-02, 1.1D-01, 2.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.462460 1 Li s 94 1.377149 6 Li s + 149 1.151412 8 H s 42 1.121261 3 H s + 32 -0.985026 2 H s 52 -0.989192 4 H s + 69 -0.788057 5 Li s 127 -0.790687 7 Li s + 65 0.738990 5 Li s 123 0.737929 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.786825D+00 + MO Center= -2.0D-02, -9.7D-01, -2.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.103176 6 Li s 14 5.067542 1 Li s + 94 1.171737 6 Li s 98 -1.135616 6 Li s + 6 -1.124080 1 Li s 10 1.117560 1 Li s + 7 -0.924802 1 Li px 95 -0.924019 6 Li px + 9 -0.912243 1 Li pz 97 -0.906638 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.821126D+00 + MO Center= -1.9D-02, -1.1D+00, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.656486 6 Li pz 34 0.651612 2 H px + 54 -0.651600 4 H px 9 -0.642070 1 Li pz + 95 -0.644689 6 Li px 56 -0.640691 4 H pz + 7 0.635793 1 Li px 36 0.638622 2 H pz + 37 -0.519337 2 H px 57 0.519635 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.834096D+00 + MO Center= -2.0D-02, -1.1D+00, -2.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.485325 2 H s 52 -1.481059 4 H s + 35 -0.873436 2 H py 55 0.873405 4 H py + 67 -0.784900 5 Li py 125 0.780057 7 Li py + 38 0.747192 2 H py 58 -0.746513 4 H py + 65 0.676708 5 Li s 123 -0.679596 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.856282D+00 + MO Center= -3.3D-02, -7.8D-01, -5.0D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.528443 7 Li s 73 1.518936 5 Li s + 32 0.929377 2 H s 52 -0.928249 4 H s + 127 -0.645923 7 Li s 69 0.634563 5 Li s + 9 -0.613662 1 Li pz 123 0.606924 7 Li s + 7 0.599453 1 Li px 36 0.597191 2 H pz + + Vector 149 Occ=0.000000D+00 E= 3.857034D+00 + MO Center= -9.4D-03, -1.1D+00, -3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.781327 1 Li s 73 -0.694723 5 Li s + 10 0.677963 1 Li s 67 -0.674906 5 Li py + 98 0.675234 6 Li s 125 -0.672707 7 Li py + 131 -0.673628 7 Li s 69 -0.661561 5 Li s + 127 -0.653374 7 Li s 35 0.644238 2 H py + + Vector 150 Occ=0.000000D+00 E= 3.912063D+00 + MO Center= 2.6D-02, 1.2D+00, 2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.753188 5 Li s 123 -0.749266 7 Li s + 46 -0.615080 3 H pz 44 0.605030 3 H px + 153 -0.598607 8 H pz 151 0.588299 8 H px + 49 0.509260 3 H pz 47 -0.500985 3 H px + 131 0.492473 7 Li s 156 0.491901 8 H pz + + Vector 151 Occ=0.000000D+00 E= 3.958578D+00 + MO Center= 7.3D-03, 3.1D-01, 1.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.215003 2 H s 52 1.213310 4 H s + 42 1.186595 3 H s 149 1.168555 8 H s + 127 1.077184 7 Li s 69 1.071234 5 Li s + 33 -0.758754 2 H s 53 -0.758146 4 H s + 43 -0.706491 3 H s 150 -0.690597 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.116810D+00 + MO Center= 4.0D-02, 1.6D+00, 4.8D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.333870 3 H s 149 -1.329744 8 H s + 43 -0.911674 3 H s 150 0.874904 8 H s + 102 0.844486 6 Li s 6 -0.817633 1 Li s + 94 0.820672 6 Li s 14 -0.815502 1 Li s + 154 0.777804 8 H px 47 0.772954 3 H px + + Vector 153 Occ=0.000000D+00 E= 4.328220D+00 + MO Center= 1.8D-02, 3.8D-01, 1.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.769275 5 Li s 123 2.758246 7 Li s + 94 -1.459539 6 Li s 6 -1.377081 1 Li s + 60 -0.986192 5 Li s 118 -0.982942 7 Li s + 61 0.843971 5 Li s 119 0.841941 7 Li s + 89 0.608342 6 Li s 86 -0.598672 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368091D+00 + MO Center= -4.0D-02, -1.0D+00, -4.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.305693 1 Li s 94 -3.251706 6 Li s + 14 -1.891389 1 Li s 102 1.883331 6 Li s + 1 -1.174122 1 Li s 89 1.149246 6 Li s + 2 1.031336 1 Li s 90 -1.009500 6 Li s + 10 -0.966416 1 Li s 98 0.969404 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.390600D+00 + MO Center= 1.3D-02, 9.5D-01, 1.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.763917 5 Li s 123 -2.765268 7 Li s + 60 -1.130653 5 Li s 118 1.131446 7 Li s + 61 0.966388 5 Li s 119 -0.967600 7 Li s + 73 0.699151 5 Li s 131 -0.698896 7 Li s + 88 -0.678939 5 Li dzz 77 -0.674330 5 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.442112D+00 + MO Center= -4.5D-03, -5.5D-01, -1.0D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.304111 6 Li s 6 2.275848 1 Li s + 123 1.329153 7 Li s 65 1.313988 5 Li s + 89 -0.988010 6 Li s 1 -0.973082 1 Li s + 90 0.831026 6 Li s 2 0.815984 1 Li s + 106 -0.642938 6 Li dxx 111 -0.642520 6 Li dzz DFT Final Beta Molecular Orbital Analysis @@ -12368,944 +19323,1560 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586783 5 Li s 61 0.431920 5 Li s + 65 0.086873 5 Li s 83 -0.048309 5 Li dxx + 88 -0.048289 5 Li dzz 86 -0.046392 5 Li dyy + 131 0.033903 7 Li s 118 0.032708 7 Li s + 69 0.025365 5 Li s Vector 2 Occ=1.000000D+00 E=-1.785730D+00 MO Center= -1.3D+00, 9.0D-01, 1.4D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.586776 7 Li s 119 0.431957 7 Li s + 123 0.087740 7 Li s 146 -0.048198 7 Li dzz + 141 -0.047798 7 Li dxx 144 -0.046444 7 Li dyy + 73 0.033388 5 Li s 60 -0.032633 5 Li s + 127 0.026020 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.770133D+00 + Vector 3 Occ=1.000000D+00 E=-1.770134D+00 MO Center= -4.5D-01, -1.0D+00, -4.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.499618 1 Li s 2 0.367180 1 Li s - 89 0.308519 6 Li s 90 0.227602 6 Li s + 1 0.499632 1 Li s 2 0.367190 1 Li s + 89 0.308496 6 Li s 90 0.227585 6 Li s + 6 0.082720 1 Li s 94 0.061819 6 Li s + 102 -0.061106 6 Li s 24 -0.042091 1 Li dxx + 27 -0.042145 1 Li dyy 29 -0.042090 1 Li dzz Vector 4 Occ=1.000000D+00 E=-1.769484D+00 MO Center= 4.1D-01, -1.1D+00, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.500151 6 Li s 90 0.365730 6 Li s - 1 -0.309377 1 Li s 2 -0.225340 1 Li s - 14 -0.166610 1 Li s 102 0.155882 6 Li s + 89 0.500165 6 Li s 90 0.365741 6 Li s + 1 -0.309354 1 Li s 2 -0.225323 1 Li s + 14 -0.166589 1 Li s 102 0.155864 6 Li s + 94 0.061913 6 Li s 98 0.058500 6 Li s + 112 -0.048629 6 Li dxx 117 -0.048360 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-4.055994D-01 + Vector 5 Occ=1.000000D+00 E=-4.055969D-01 MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238630 3 H s 148 0.237911 8 H s - 42 0.183201 3 H s 149 0.182282 8 H s + 41 0.238631 3 H s 148 0.237912 8 H s + 42 0.183190 3 H s 149 0.182272 8 H s + 40 0.148619 3 H s 147 0.148369 8 H s + 69 0.132928 5 Li s 127 0.133266 7 Li s + 65 0.130294 5 Li s 123 0.130261 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.922564D-01 + Vector 6 Occ=1.000000D+00 E=-2.922566D-01 MO Center= -1.8D-02, -9.2D-01, -2.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229986 2 H s 52 0.229908 4 H s - 6 0.185276 1 Li s 94 0.185501 6 Li s - 31 0.176030 2 H s 51 0.175925 4 H s + 32 0.229981 2 H s 52 0.229904 4 H s + 6 0.185270 1 Li s 94 0.185495 6 Li s + 31 0.176030 2 H s 51 0.175926 4 H s + 30 0.116987 2 H s 50 0.116920 4 H s + 33 -0.091796 2 H s 53 -0.091720 4 H s - Vector 7 Occ=1.000000D+00 E=-2.702595D-01 + Vector 7 Occ=1.000000D+00 E=-2.702599D-01 MO Center= -1.8D-02, -9.7D-01, -2.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248196 2 H s 52 -0.248409 4 H s + 32 0.248197 2 H s 52 -0.248410 4 H s 31 0.197618 2 H s 51 -0.197665 4 H s + 65 -0.140929 5 Li s 123 0.140733 7 Li s + 30 0.128295 2 H s 50 -0.128329 4 H s + 73 0.073528 5 Li s 131 -0.073617 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.662853D-01 + Vector 8 Occ=0.000000D+00 E=-1.662857D-01 MO Center= -2.0D-02, 6.1D-01, -1.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.923610 1 Li s 102 -0.925808 6 Li s - 43 -0.467392 3 H s 150 0.468518 8 H s - 6 -0.358550 1 Li s 94 0.360027 6 Li s - 42 -0.185265 3 H s 149 0.185701 8 H s - 41 -0.164436 3 H s 148 0.164852 8 H s + 14 0.919495 1 Li s 102 -0.921654 6 Li s + 43 -0.467315 3 H s 150 0.468442 8 H s + 6 -0.358601 1 Li s 94 0.360079 6 Li s + 42 -0.185287 3 H s 149 0.185725 8 H s + 41 -0.164439 3 H s 148 0.164856 8 H s - Vector 9 Occ=0.000000D+00 E=-1.565496D-01 + Vector 9 Occ=0.000000D+00 E=-1.565479D-01 MO Center= 1.3D-01, 1.6D+00, 2.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.681137 5 Li s 127 0.659985 7 Li s - 65 0.223066 5 Li s 123 0.214182 7 Li s - 53 -0.181191 4 H s 33 -0.175469 2 H s + 69 0.680839 5 Li s 127 0.659699 7 Li s + 65 0.223187 5 Li s 123 0.214301 7 Li s + 53 -0.180842 4 H s 33 -0.175118 2 H s + 14 0.140453 1 Li s 7 -0.107697 1 Li px + 9 -0.105210 1 Li pz 95 0.101990 6 Li px - Vector 10 Occ=0.000000D+00 E=-1.528125D-01 + Vector 10 Occ=0.000000D+00 E=-1.528112D-01 MO Center= -3.8D-02, 1.8D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.656738 7 Li s 69 0.631549 5 Li s - 123 -0.242148 7 Li s 65 0.235682 5 Li s - 33 0.178549 2 H s 53 -0.171344 4 H s - 125 -0.157504 7 Li py 67 0.156411 5 Li py + 127 -0.656218 7 Li s 69 0.631050 5 Li s + 123 -0.242201 7 Li s 65 0.235730 5 Li s + 33 0.178507 2 H s 53 -0.171315 4 H s + 125 -0.157418 7 Li py 67 0.156327 5 Li py + 126 -0.106063 7 Li pz 66 0.101513 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.329102D-01 + Vector 11 Occ=0.000000D+00 E=-1.329078D-01 MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.546026 1 Li s 98 0.526484 6 Li s - 33 -0.426392 2 H s 53 -0.427518 4 H s - 102 0.342738 6 Li s 14 0.329611 1 Li s - 73 -0.293699 5 Li s 131 -0.295008 7 Li s + 10 0.544923 1 Li s 98 0.525407 6 Li s + 33 -0.426287 2 H s 53 -0.427409 4 H s + 102 0.345269 6 Li s 14 0.332217 1 Li s + 73 -0.296524 5 Li s 131 -0.297897 7 Li s + 7 -0.149841 1 Li px 9 -0.147934 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.228683D-01 + Vector 12 Occ=0.000000D+00 E=-1.228662D-01 MO Center= 6.0D-02, -8.6D-01, 5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.897124 8 H s 43 0.888608 3 H s - 98 0.814401 6 Li s 10 -0.791491 1 Li s - 102 0.504993 6 Li s 14 -0.496757 1 Li s - 42 0.228068 3 H s 149 -0.227904 8 H s - 41 0.155947 3 H s 148 -0.155437 8 H s + 150 -0.896757 8 H s 43 0.888206 3 H s + 98 0.812344 6 Li s 10 -0.789599 1 Li s + 102 0.512706 6 Li s 14 -0.503878 1 Li s + 42 0.228159 3 H s 149 -0.227978 8 H s + 41 0.155958 3 H s 148 -0.155449 8 H s - Vector 13 Occ=0.000000D+00 E=-1.082458D-01 - MO Center= 9.0D-04, 3.0D-01, -3.2D-03, r^2= 1.8D+01 + Vector 13 Occ=0.000000D+00 E=-1.082394D-01 + MO Center= 9.2D-04, 3.0D-01, -3.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.373098 7 Li px 70 0.370707 5 Li px - 72 0.369685 5 Li pz 130 -0.365307 7 Li pz - 13 0.198104 1 Li pz 11 -0.195387 1 Li px - 101 -0.195422 6 Li pz 99 0.192828 6 Li px + 128 -0.373644 7 Li px 70 0.371220 5 Li px + 72 0.370229 5 Li pz 130 -0.365816 7 Li pz + 13 0.198352 1 Li pz 11 -0.195631 1 Li px + 101 -0.195644 6 Li pz 99 0.193040 6 Li px + 9 0.115310 1 Li pz 97 -0.114628 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.067429D-01 + Vector 14 Occ=0.000000D+00 E=-1.067343D-01 MO Center= -3.9D-02, -1.2D+00, -4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.851733 6 Li s 10 0.776316 1 Li s - 12 0.685094 1 Li py 100 0.676414 6 Li py - 131 -0.624969 7 Li s 73 -0.621022 5 Li s - 14 0.565744 1 Li s 102 0.567566 6 Li s - 33 -0.353853 2 H s 53 -0.355412 4 H s + 98 0.853906 6 Li s 10 0.778396 1 Li s + 12 0.685993 1 Li py 100 0.677255 6 Li py + 131 -0.599734 7 Li s 73 -0.595737 5 Li s + 14 0.540356 1 Li s 102 0.542547 6 Li s + 33 -0.353547 2 H s 53 -0.355101 4 H s - Vector 15 Occ=0.000000D+00 E=-9.595718D-02 + Vector 15 Occ=0.000000D+00 E=-9.591786D-02 MO Center= 4.9D-02, 1.5D+00, 2.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.848703 1 Li s 102 0.836440 6 Li s - 131 -0.829824 7 Li s 73 -0.821711 5 Li s - 71 -0.529734 5 Li py 129 -0.529740 7 Li py - 53 -0.481133 4 H s 33 -0.476401 2 H s - 72 -0.403286 5 Li pz 128 -0.391348 7 Li px + 14 0.871838 1 Li s 102 0.857203 6 Li s + 131 -0.850334 7 Li s 73 -0.841640 5 Li s + 71 -0.535149 5 Li py 129 -0.535155 7 Li py + 53 -0.486560 4 H s 33 -0.481811 2 H s + 72 -0.406025 5 Li pz 128 -0.394005 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.013386D-02 - MO Center= -2.2D-02, -8.9D-01, -3.1D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.009971D-02 + MO Center= -2.2D-02, -8.8D-01, -2.9D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.450565 5 Li s 131 -1.439355 7 Li s - 69 -0.781521 5 Li s 127 0.785377 7 Li s - 33 0.774437 2 H s 53 -0.770019 4 H s - 129 0.481890 7 Li py 71 -0.474214 5 Li py - 72 -0.420672 5 Li pz 128 0.416018 7 Li px + 73 1.520188 5 Li s 131 -1.508320 7 Li s + 69 -0.786906 5 Li s 127 0.790823 7 Li s + 33 0.779008 2 H s 53 -0.774513 4 H s + 129 0.483675 7 Li py 71 -0.475901 5 Li py + 72 -0.422942 5 Li pz 128 0.418294 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.839790D-02 + Vector 17 Occ=0.000000D+00 E=-7.826347D-02 MO Center= 2.5D-02, 1.6D+00, 3.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.432314 1 Li s 102 -2.376513 6 Li s - 98 2.026180 6 Li s 10 -2.005729 1 Li s - 150 0.937371 8 H s 43 -0.929484 3 H s - 70 -0.601934 5 Li px 128 -0.603417 7 Li px - 72 -0.594402 5 Li pz 130 -0.592112 7 Li pz + 14 2.761596 1 Li s 102 -2.706049 6 Li s + 98 2.065208 6 Li s 10 -2.044731 1 Li s + 150 0.955754 8 H s 43 -0.947878 3 H s + 70 -0.611694 5 Li px 128 -0.613145 7 Li px + 72 -0.603938 5 Li pz 130 -0.601671 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.049131D-02 - MO Center= 7.2D-03, 5.2D-01, 8.0D-03, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.026717D-02 + MO Center= 6.3D-03, 4.8D-01, 6.9D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.353791 5 Li s 131 4.340363 7 Li s - 14 -3.490822 1 Li s 102 -3.508121 6 Li s - 10 -1.877635 1 Li s 98 -1.884237 6 Li s - 69 1.155917 5 Li s 127 1.150661 7 Li s - 75 -0.786806 5 Li py 133 -0.782492 7 Li py + 73 4.312662 5 Li s 131 4.300613 7 Li s + 14 -3.460497 1 Li s 102 -3.466757 6 Li s + 10 -1.908572 1 Li s 98 -1.915046 6 Li s + 69 1.167847 5 Li s 127 1.162405 7 Li s + 75 -0.798701 5 Li py 133 -0.794320 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.733719D-02 - MO Center= -3.0D-02, -5.8D-01, -3.4D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.727413D-02 + MO Center= -3.0D-02, -5.8D-01, -3.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.803739 1 Li pz 11 0.791076 1 Li px - 101 -0.780022 6 Li pz 72 0.769303 5 Li pz - 99 0.767632 6 Li px 128 -0.754259 7 Li px - 130 0.728118 7 Li pz 70 -0.718700 5 Li px - 129 -0.647387 7 Li py 71 0.639284 5 Li py + 13 -0.812038 1 Li pz 11 0.799299 1 Li px + 101 -0.788145 6 Li pz 99 0.775622 6 Li px + 72 0.771686 5 Li pz 128 -0.756729 7 Li px + 130 0.730485 7 Li pz 70 -0.720852 5 Li px + 129 -0.649580 7 Li py 71 0.641625 5 Li py - Vector 20 Occ=0.000000D+00 E=-6.063291D-02 - MO Center= -4.1D-02, -2.5D+00, -1.8D-02, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.048905D-02 + MO Center= -4.3D-02, -2.5D+00, -1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.775013 6 Li s 14 5.484625 1 Li s - 12 -1.644238 1 Li py 100 1.587989 6 Li py - 16 -1.269179 1 Li py 103 1.156874 6 Li px - 104 1.161649 6 Li py 105 1.091273 6 Li pz - 17 1.059388 1 Li pz 15 1.031065 1 Li px + 102 -6.049287 6 Li s 14 5.750167 1 Li s + 12 -1.670532 1 Li py 100 1.614189 6 Li py + 16 -1.195430 1 Li py 103 1.180348 6 Li px + 105 1.107552 6 Li pz 17 1.084537 1 Li pz + 104 1.082763 6 Li py 15 1.050270 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.027305D-02 - MO Center= 3.4D-02, -7.2D-01, -1.1D-02, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.018224D-02 + MO Center= 3.5D-02, -7.1D-01, -1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.476231 6 Li pz 15 1.427090 1 Li px - 17 -1.410362 1 Li pz 103 -1.406536 6 Li px - 101 1.376525 6 Li pz 13 -1.340370 1 Li pz - 11 1.331958 1 Li px 99 -1.332988 6 Li px - 128 -0.943755 7 Li px 70 0.937995 5 Li px + 105 1.431504 6 Li pz 101 1.389733 6 Li pz + 15 1.382796 1 Li px 17 -1.357582 1 Li pz + 103 -1.353914 6 Li px 11 1.344271 1 Li px + 13 -1.349742 1 Li pz 99 -1.342317 6 Li px + 128 -0.952367 7 Li px 70 0.943605 5 Li px - Vector 22 Occ=0.000000D+00 E=-5.756176D-02 - MO Center= 9.4D-02, 1.9D+00, -2.8D-02, r^2= 4.5D+01 + Vector 22 Occ=0.000000D+00 E=-5.718809D-02 + MO Center= 9.1D-02, 1.9D+00, -2.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.105567 1 Li s 73 -5.014912 5 Li s - 102 5.025688 6 Li s 131 -5.016928 7 Li s - 98 3.059364 6 Li s 10 3.035986 1 Li s - 69 -2.611320 5 Li s 127 -2.583241 7 Li s - 75 1.207125 5 Li py 133 1.178126 7 Li py + 14 4.834929 1 Li s 102 4.769023 6 Li s + 73 -4.738241 5 Li s 131 -4.741421 7 Li s + 98 3.165088 6 Li s 10 3.140029 1 Li s + 69 -2.728941 5 Li s 127 -2.699884 7 Li s + 75 1.139736 5 Li py 133 1.113075 7 Li py - Vector 23 Occ=0.000000D+00 E=-5.647514D-02 - MO Center= -1.7D-02, 3.7D+00, 1.4D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.597468D-02 + MO Center= -1.2D-02, 3.7D+00, 1.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.020550 7 Li s 69 0.952169 5 Li s - 133 0.744906 7 Li py 75 -0.696901 5 Li py - 129 0.688385 7 Li py 71 -0.662770 5 Li py - 73 -0.639427 5 Li s 53 -0.593110 4 H s - 33 0.566504 2 H s 131 0.408091 7 Li s + 73 1.177332 5 Li s 127 1.120727 7 Li s + 69 -1.050080 5 Li s 131 -0.941543 7 Li s + 129 -0.735106 7 Li py 71 0.708723 5 Li py + 133 -0.646044 7 Li py 53 0.642204 4 H s + 33 -0.611542 2 H s 75 0.597154 5 Li py - Vector 24 Occ=0.000000D+00 E=-5.526953D-02 - MO Center= 1.4D-02, -3.4D+00, 1.2D-03, r^2= 2.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.495639D-02 + MO Center= 7.6D-03, -3.4D+00, -3.2D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.087363 1 Li s 102 10.861032 6 Li s - 73 -10.670124 5 Li s 131 -10.662715 7 Li s - 10 2.675950 1 Li s 98 2.450303 6 Li s - 75 1.965852 5 Li py 133 1.946754 7 Li py - 33 -1.624820 2 H s 53 -1.616320 4 H s + 14 11.351496 1 Li s 102 11.276887 6 Li s + 73 -10.999960 5 Li s 131 -11.000524 7 Li s + 10 2.668440 1 Li s 98 2.420624 6 Li s + 75 1.985837 5 Li py 133 1.966015 7 Li py + 33 -1.689507 2 H s 53 -1.679309 4 H s - Vector 25 Occ=0.000000D+00 E=-5.361931D-02 - MO Center= -3.0D-01, -5.3D-01, -2.9D-01, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-5.327410D-02 + MO Center= -2.8D-01, -5.3D-01, -2.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.003852 8 H s 43 2.858563 3 H s - 98 2.171874 6 Li s 10 -2.025204 1 Li s - 16 1.002218 1 Li py 99 -0.903308 6 Li px - 11 -0.893945 1 Li px 101 -0.896725 6 Li pz - 104 -0.892712 6 Li py 13 -0.871177 1 Li pz + 150 -3.080896 8 H s 43 2.927571 3 H s + 98 2.341950 6 Li s 10 -2.197330 1 Li s + 14 1.523978 1 Li s 16 1.006076 1 Li py + 99 -0.951141 6 Li px 11 -0.940155 1 Li px + 101 -0.943532 6 Li pz 13 -0.916751 1 Li pz - Vector 26 Occ=0.000000D+00 E=-4.945491D-02 - MO Center= 1.6D-01, -3.9D-01, 1.5D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.873367D-02 + MO Center= 1.5D-01, -5.6D-01, 1.4D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.758927 6 Li s 73 -1.702139 5 Li s - 131 -1.670624 7 Li s 14 1.658028 1 Li s - 103 0.865081 6 Li px 105 0.856540 6 Li pz - 15 -0.811817 1 Li px 17 -0.805394 1 Li pz - 53 0.754410 4 H s 33 0.749446 2 H s + 102 -1.354757 6 Li s 73 1.244478 5 Li s + 131 1.209856 7 Li s 14 -1.124536 1 Li s + 53 -0.892621 4 H s 33 -0.886526 2 H s + 103 -0.889418 6 Li px 105 -0.881073 6 Li pz + 15 0.863206 1 Li px 17 0.859110 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.820159D-02 - MO Center= -6.4D-03, 3.1D-01, -6.3D-03, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.762202D-02 + MO Center= -7.6D-03, 2.6D-01, -7.8D-03, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.764441 5 Li px 132 -0.767715 7 Li px - 76 0.753950 5 Li pz 134 -0.747543 7 Li pz - 105 -0.503526 6 Li pz 103 0.500605 6 Li px - 15 -0.491537 1 Li px 17 0.490391 1 Li pz - 9 -0.224127 1 Li pz 97 0.224175 6 Li pz + 132 -0.728109 7 Li px 74 0.718963 5 Li px + 76 0.714605 5 Li pz 134 -0.701787 7 Li pz + 103 0.541384 6 Li px 105 -0.542153 6 Li pz + 15 -0.534573 1 Li px 17 0.533970 1 Li pz + 9 -0.229612 1 Li pz 97 0.229467 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.565396D-02 - MO Center= 3.3D-02, -1.1D+00, 3.8D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.523376D-02 + MO Center= 2.9D-02, -9.6D-01, 2.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.039168 1 Li s 102 16.984021 6 Li s - 73 -16.763793 5 Li s 131 -16.607923 7 Li s - 10 4.292685 1 Li s 98 4.226053 6 Li s - 104 3.780276 6 Li py 16 3.661254 1 Li py - 33 -2.998791 2 H s 53 -2.976365 4 H s + 14 16.568859 1 Li s 102 16.460440 6 Li s + 73 -16.189118 5 Li s 131 -16.202461 7 Li s + 10 4.265887 1 Li s 98 4.214702 6 Li s + 104 3.688639 6 Li py 16 3.582868 1 Li py + 33 -2.959382 2 H s 53 -2.957975 4 H s - Vector 29 Occ=0.000000D+00 E=-4.540972D-02 - MO Center= -2.4D-02, -1.5D+00, -4.6D-02, r^2= 4.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.504549D-02 + MO Center= -2.8D-02, -1.5D+00, -3.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.025502 7 Li s 73 22.790135 5 Li s - 127 -5.840008 7 Li s 69 5.799574 5 Li s - 53 -2.995666 4 H s 33 2.964988 2 H s - 134 2.948030 7 Li pz 74 -2.874225 5 Li px - 76 2.828672 5 Li pz 132 -2.819759 7 Li px + 131 -22.558853 7 Li s 73 22.442622 5 Li s + 69 5.986935 5 Li s 127 -6.012836 7 Li s + 33 2.999770 2 H s 53 -3.008156 4 H s + 134 2.845067 7 Li pz 74 -2.784776 5 Li px + 76 2.736329 5 Li pz 132 -2.718703 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.217157D-02 - MO Center= -1.1D-02, 5.6D-01, -8.3D-03, r^2= 5.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.143280D-02 + MO Center= -7.9D-03, 4.3D-01, -6.6D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.418872 8 H s 43 4.235929 3 H s - 102 3.487768 6 Li s 98 2.975802 6 Li s - 10 -2.652443 1 Li s 14 -2.641611 1 Li s - 100 1.467931 6 Li py 12 -1.286473 1 Li py - 132 -1.149418 7 Li px 76 -1.116753 5 Li pz + 150 -4.506318 8 H s 43 4.327141 3 H s + 98 3.124266 6 Li s 10 -2.830760 1 Li s + 102 2.137290 6 Li s 100 1.478315 6 Li py + 14 -1.374970 1 Li s 12 -1.307486 1 Li py + 132 -1.052776 7 Li px 76 -1.023540 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.907458D-02 - MO Center= 3.9D-02, 1.1D+00, 5.6D-03, r^2= 7.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.782510D-02 + MO Center= 4.6D-02, 1.1D+00, 2.2D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.774296 1 Li s 73 -16.621122 5 Li s - 102 16.699064 6 Li s 131 -16.573766 7 Li s - 75 3.243898 5 Li py 133 3.205777 7 Li py - 104 2.738879 6 Li py 16 2.668283 1 Li py - 134 1.345969 7 Li pz 74 1.306489 5 Li px + 14 16.921011 1 Li s 73 -16.772036 5 Li s + 102 16.850757 6 Li s 131 -16.725048 7 Li s + 75 3.271778 5 Li py 133 3.230384 7 Li py + 104 2.761209 6 Li py 16 2.691378 1 Li py + 134 1.380755 7 Li pz 74 1.338403 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.613940D-02 - MO Center= -1.4D-02, -2.3D-01, 2.2D-02, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.529744D-02 + MO Center= -1.9D-02, -3.5D-01, 2.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.889710 5 Li s 127 -3.897106 7 Li s - 133 2.343342 7 Li py 75 -2.293267 5 Li py - 76 -1.567054 5 Li pz 132 1.513246 7 Li px - 74 1.464394 5 Li px 134 -1.462941 7 Li pz - 130 1.207991 7 Li pz 70 -1.183384 5 Li px + 69 3.735673 5 Li s 127 -3.743131 7 Li s + 133 2.283436 7 Li py 75 -2.230072 5 Li py + 76 -1.468171 5 Li pz 132 1.415808 7 Li px + 74 1.369684 5 Li px 134 -1.363918 7 Li pz + 130 1.152873 7 Li pz 70 -1.129237 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.245901D-02 - MO Center= 1.7D-02, 1.1D+00, 2.1D-02, r^2= 9.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.128709D-02 + MO Center= 1.8D-02, 1.3D+00, 2.4D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -69.110486 6 Li s 14 68.607903 1 Li s - 15 8.545316 1 Li px 17 8.441885 1 Li pz - 103 8.422386 6 Li px 105 8.279742 6 Li pz - 104 -5.260237 6 Li py 16 4.603237 1 Li py - 132 2.898284 7 Li px 76 2.868678 5 Li pz + 102 -69.734221 6 Li s 14 69.207364 1 Li s + 15 8.605970 1 Li px 17 8.504133 1 Li pz + 103 8.486437 6 Li px 105 8.342819 6 Li pz + 104 -5.272232 6 Li py 16 4.606860 1 Li py + 132 2.936351 7 Li px 76 2.904973 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.464309D-02 - MO Center= 2.5D+00, 2.5D+00, -2.4D+00, r^2= 7.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.358803D-02 + MO Center= 5.2D-01, 3.1D+00, -3.9D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.359048 5 Li s 14 -20.374391 1 Li s - 102 -19.506543 6 Li s 75 -8.752417 5 Li py - 131 -7.956347 7 Li s 74 -6.008460 5 Li px - 76 5.638741 5 Li pz 15 -4.967808 1 Li px - 105 4.683138 6 Li pz 16 -3.055310 1 Li py + 73 -31.643058 5 Li s 14 29.087727 1 Li s + 102 27.701352 6 Li s 131 -24.446625 7 Li s + 75 5.568883 5 Li py 74 4.543309 5 Li px + 76 -4.359185 5 Li pz 16 4.277751 1 Li py + 104 4.295331 6 Li py 133 4.157549 7 Li py - Vector 35 Occ=0.000000D+00 E=-2.464129D-02 - MO Center= -2.4D+00, 2.4D+00, 2.5D+00, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.352908D-02 + MO Center= -4.1D-01, 1.7D+00, 4.8D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 47.340771 7 Li s 14 -20.517634 1 Li s - 102 -19.707915 6 Li s 133 -8.689744 7 Li py - 73 -7.595945 5 Li s 134 -6.127404 7 Li pz - 132 5.575969 7 Li px 17 -5.019523 1 Li pz - 103 4.650150 6 Li px 16 -3.024000 1 Li py + 131 41.096574 7 Li s 73 -35.884227 5 Li s + 133 -7.875345 7 Li py 75 7.016343 5 Li py + 17 -5.206996 1 Li pz 103 4.964224 6 Li px + 15 4.742802 1 Li px 105 -4.707250 6 Li pz + 134 -4.706197 7 Li pz 132 4.237836 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.365378D-02 - MO Center= -1.1D-03, 1.8D-01, -1.7D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.251965D-02 + MO Center= -2.5D-02, 2.1D-01, -3.2D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.762430 6 Li px 17 5.638434 1 Li pz - 105 -5.451137 6 Li pz 15 -5.174863 1 Li px - 76 -4.151451 5 Li pz 132 4.050105 7 Li px - 74 -4.013884 5 Li px 134 3.765254 7 Li pz - 13 -1.001745 1 Li pz 11 0.977658 1 Li px + 103 -5.655677 6 Li px 17 -5.566493 1 Li pz + 105 5.521926 6 Li pz 15 5.271991 1 Li px + 76 4.144107 5 Li pz 132 -4.146265 7 Li px + 74 3.928761 5 Li px 134 -3.779230 7 Li pz + 131 -1.054797 7 Li s 13 0.990084 1 Li pz - Vector 37 Occ=0.000000D+00 E=-2.339510D-02 - MO Center= -2.8D-02, -1.4D+00, -1.5D-02, r^2= 8.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.205299D-02 + MO Center= -2.1D-02, -1.5D+00, -1.7D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.624141 1 Li s 102 -15.364886 6 Li s - 16 -6.190668 1 Li py 104 5.875379 6 Li py - 105 5.374728 6 Li pz 15 5.241985 1 Li px - 103 5.045008 6 Li px 17 4.745067 1 Li pz - 132 -2.922124 7 Li px 134 -2.815527 7 Li pz + 14 17.913166 1 Li s 102 -17.951990 6 Li s + 16 -6.051637 1 Li py 104 5.665259 6 Li py + 105 5.583815 6 Li pz 15 5.433594 1 Li px + 103 5.454846 6 Li px 17 5.139807 1 Li pz + 132 -2.769438 7 Li px 134 -2.675808 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.260854D-02 - MO Center= -4.7D-03, -1.6D-01, 1.4D-02, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.160772D-02 + MO Center= 8.7D-03, 3.0D-02, 4.9D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.355765 5 Li s 131 -24.419561 7 Li s - 134 5.554540 7 Li pz 74 -5.442164 5 Li px - 76 5.453416 5 Li pz 132 -5.379664 7 Li px - 69 3.716810 5 Li s 127 -3.706033 7 Li s - 13 1.824341 1 Li pz 101 1.829962 6 Li pz + 131 -25.181458 7 Li s 73 25.038064 5 Li s + 134 5.715653 7 Li pz 74 -5.577094 5 Li px + 76 5.520090 5 Li pz 132 -5.445030 7 Li px + 69 3.583866 5 Li s 127 -3.569802 7 Li s + 101 1.802346 6 Li pz 13 1.780701 1 Li pz - Vector 39 Occ=0.000000D+00 E=-2.019373D-02 - MO Center= -8.4D-02, -2.2D+00, -8.6D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.928526D-02 + MO Center= -9.0D-02, -2.2D+00, -9.0D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.387507 1 Li s 131 -29.235501 7 Li s - 73 -28.997531 5 Li s 102 28.410596 6 Li s - 104 5.725781 6 Li py 16 5.536138 1 Li py - 75 3.778925 5 Li py 133 3.763913 7 Li py - 15 3.425526 1 Li px 17 3.406210 1 Li pz + 14 29.849904 1 Li s 131 -29.509587 7 Li s + 73 -29.234639 5 Li s 102 28.455069 6 Li s + 104 5.772763 6 Li py 16 5.587507 1 Li py + 75 3.803520 5 Li py 133 3.791247 7 Li py + 15 3.501081 1 Li px 17 3.478563 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.520513D-02 - MO Center= -1.1D-02, -3.0D-01, -9.7D-03, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.480027D-02 + MO Center= -5.5D-04, -3.1D-01, 6.5D-04, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 90.714336 1 Li s 102 -90.551045 6 Li s - 10 15.581487 1 Li s 98 -15.134094 6 Li s - 15 11.689869 1 Li px 17 11.531314 1 Li pz - 103 11.414016 6 Li px 105 11.208900 6 Li pz - 104 -6.958410 6 Li py 16 6.108934 1 Li py + 14 89.846380 1 Li s 102 -90.036522 6 Li s + 10 15.589740 1 Li s 98 -15.184181 6 Li s + 15 11.523343 1 Li px 17 11.365181 1 Li pz + 103 11.279835 6 Li px 105 11.077200 6 Li pz + 104 -7.100520 6 Li py 16 6.205031 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.231116D-02 - MO Center= -3.3D-02, -1.9D+00, -4.4D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.166007D-02 + MO Center= -3.7D-02, -2.0D+00, -4.8D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.715976 6 Li s 73 -14.509309 5 Li s - 131 -14.496616 7 Li s 14 10.683754 1 Li s - 69 -9.630898 5 Li s 127 -9.672570 7 Li s - 98 7.094907 6 Li s 10 5.441214 1 Li s - 100 3.647197 6 Li py 12 3.393266 1 Li py + 102 17.250465 6 Li s 73 -13.463726 5 Li s + 131 -13.445824 7 Li s 14 10.050933 1 Li s + 69 -9.693046 5 Li s 127 -9.734559 7 Li s + 98 7.087952 6 Li s 10 5.565824 1 Li s + 100 3.639407 6 Li py 12 3.403777 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.022847D-03 - MO Center= -2.3D-03, -5.7D-01, -7.2D-03, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E=-5.426174D-04 + MO Center= -1.5D-03, -5.7D-01, -6.7D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.380390 6 Li pz 15 1.364214 1 Li px - 17 -1.368338 1 Li pz 103 -1.348701 6 Li px - 101 -1.052005 6 Li pz 99 1.035885 6 Li px - 13 1.030159 1 Li pz 11 -1.009067 1 Li px - 128 -0.592394 7 Li px 72 0.578965 5 Li pz + 105 1.382420 6 Li pz 15 1.365110 1 Li px + 17 -1.364561 1 Li pz 103 -1.347133 6 Li px + 101 -1.049477 6 Li pz 99 1.037936 6 Li px + 13 1.031668 1 Li pz 11 -1.005194 1 Li px + 128 -0.591437 7 Li px 72 0.578314 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.134012D-04 - MO Center= -1.2D+00, 2.1D-01, -1.2D+00, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 7.507451D-04 + MO Center= -7.8D-01, -3.0D-01, -7.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.942479 1 Li s 102 -21.870970 6 Li s - 10 14.927413 1 Li s 98 -9.878349 6 Li s - 73 -7.117813 5 Li s 131 -7.139237 7 Li s - 11 4.660858 1 Li px 13 4.605344 1 Li pz - 16 3.481974 1 Li py 43 3.269797 3 H s + 14 38.611325 1 Li s 102 -31.565478 6 Li s + 10 16.920936 1 Li s 98 -14.356355 6 Li s + 11 5.173250 1 Li px 13 5.115899 1 Li pz + 99 4.251494 6 Li px 101 4.187368 6 Li pz + 131 -3.643526 7 Li s 73 -3.500446 5 Li s - Vector 44 Occ=0.000000D+00 E= 5.108613D-04 - MO Center= 1.3D+00, 2.5D-01, 1.2D+00, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 1.076202D-03 + MO Center= 8.2D-01, 8.0D-01, 8.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.747873 6 Li s 14 -17.837595 1 Li s - 98 13.770452 6 Li s 10 -8.230412 1 Li s - 73 -7.749930 5 Li s 131 -7.383100 7 Li s - 99 -4.276673 6 Li px 101 -4.213410 6 Li pz - 104 3.436291 6 Li py 69 -3.267269 5 Li s + 102 21.066123 6 Li s 73 -9.458868 5 Li s + 131 -9.137415 7 Li s 98 8.972577 6 Li s + 69 -4.094030 5 Li s 127 -4.086411 7 Li s + 99 -2.858104 6 Li px 101 -2.816569 6 Li pz + 14 -2.779231 1 Li s 104 2.638896 6 Li py - Vector 45 Occ=0.000000D+00 E= 4.177778D-03 - MO Center= -1.0D-02, 5.1D-01, -4.3D-03, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 4.607110D-03 + MO Center= -1.1D-02, 5.3D-01, -4.3D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -28.162005 7 Li s 73 27.958346 5 Li s - 134 4.147791 7 Li pz 74 -4.081914 5 Li px - 76 4.049571 5 Li pz 132 -4.033263 7 Li px - 53 3.781436 4 H s 33 -3.759210 2 H s - 75 -2.065416 5 Li py 103 -2.047124 6 Li px + 131 -27.780326 7 Li s 73 27.586149 5 Li s + 134 4.104692 7 Li pz 74 -4.039747 5 Li px + 76 4.009667 5 Li pz 132 -3.991650 7 Li px + 53 3.796663 4 H s 33 -3.775716 2 H s + 103 -1.998995 6 Li px 75 -1.988563 5 Li py - Vector 46 Occ=0.000000D+00 E= 8.232331D-03 - MO Center= 1.0D-02, 5.0D-01, 4.0D-03, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 8.480541D-03 + MO Center= 1.1D-02, 5.1D-01, 4.3D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.341009 5 Li s 127 10.365770 7 Li s - 98 -3.825451 6 Li s 10 -3.655078 1 Li s - 33 -3.298991 2 H s 53 -3.283568 4 H s - 71 -2.486754 5 Li py 129 -2.477383 7 Li py - 73 -2.330991 5 Li s 131 -2.294260 7 Li s + 69 10.312500 5 Li s 127 10.336446 7 Li s + 98 -3.792012 6 Li s 10 -3.617821 1 Li s + 33 -3.313579 2 H s 53 -3.298386 4 H s + 71 -2.489744 5 Li py 129 -2.480561 7 Li py + 73 -2.379571 5 Li s 131 -2.342376 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.354879D-02 - MO Center= 1.9D-02, 9.4D-01, 1.9D-02, r^2= 3.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.387835D-02 + MO Center= 1.9D-02, 9.4D-01, 1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.262866 7 Li s 73 9.198150 5 Li s - 69 5.339053 5 Li s 127 -5.314874 7 Li s - 75 -2.833432 5 Li py 133 2.845534 7 Li py - 72 2.660296 5 Li pz 130 2.645993 7 Li pz - 70 -2.605736 5 Li px 128 -2.613983 7 Li px + 131 -8.740754 7 Li s 73 8.678102 5 Li s + 69 5.327430 5 Li s 127 -5.303692 7 Li s + 75 -2.827362 5 Li py 133 2.840344 7 Li py + 72 2.648111 5 Li pz 130 2.633279 7 Li pz + 70 -2.593196 5 Li px 128 -2.602019 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.187560D-02 - MO Center= -3.2D-02, -7.3D-01, -3.1D-02, r^2= 3.9D+01 + Vector 48 Occ=0.000000D+00 E= 2.223190D-02 + MO Center= -3.2D-02, -7.4D-01, -3.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.137168 1 Li s 102 26.149190 6 Li s - 131 -25.978422 7 Li s 73 -25.767124 5 Li s - 10 -5.405214 1 Li s 98 -5.138775 6 Li s - 104 4.609259 6 Li py 16 4.516203 1 Li py - 75 3.945231 5 Li py 133 3.949041 7 Li py + 14 27.444841 1 Li s 102 26.429039 6 Li s + 131 -26.284055 7 Li s 73 -26.058200 5 Li s + 10 -5.442344 1 Li s 98 -5.168119 6 Li s + 104 4.650075 6 Li py 16 4.557677 1 Li py + 75 3.999637 5 Li py 133 4.005099 7 Li py - Vector 49 Occ=0.000000D+00 E= 2.526317D-02 - MO Center= -1.2D-02, -1.7D-01, -7.3D-03, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 2.544553D-02 + MO Center= -1.2D-02, -1.6D-01, -7.3D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.374031 5 Li s 131 -33.340690 7 Li s - 69 -6.473340 5 Li s 127 6.479409 7 Li s - 134 4.336535 7 Li pz 75 -4.310097 5 Li py - 74 -4.255060 5 Li px 133 4.260073 7 Li py - 76 4.155395 5 Li pz 132 -4.107694 7 Li px + 73 33.832160 5 Li s 131 -33.789742 7 Li s + 69 -6.446422 5 Li s 127 6.452613 7 Li s + 134 4.400403 7 Li pz 75 -4.356434 5 Li py + 74 -4.318805 5 Li px 133 4.304449 7 Li py + 76 4.217637 5 Li pz 132 -4.168640 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.990005D-02 - MO Center= 1.0D-03, -3.2D-01, -3.3D-03, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 3.010084D-02 + MO Center= 6.6D-04, -3.2D-01, -3.6D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -64.356847 6 Li s 14 63.663020 1 Li s - 98 14.538309 6 Li s 10 -14.274142 1 Li s - 15 7.530615 1 Li px 17 7.444842 1 Li pz - 103 7.431765 6 Li px 105 7.302752 6 Li pz - 104 -4.876304 6 Li py 16 4.256722 1 Li py + 102 -65.003970 6 Li s 14 64.307198 1 Li s + 98 14.496714 6 Li s 10 -14.229539 1 Li s + 15 7.598398 1 Li px 17 7.512107 1 Li pz + 103 7.497122 6 Li px 105 7.366936 6 Li pz + 104 -4.938393 6 Li py 16 4.314301 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.495701D-02 - MO Center= 2.4D-02, -3.2D-01, 3.0D-02, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.505787D-02 + MO Center= 2.5D-02, -3.3D-01, 3.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.198903 5 Li s 127 7.231348 7 Li s - 10 -5.567807 1 Li s 43 -5.104184 3 H s - 33 5.041392 2 H s 53 5.025205 4 H s - 150 -4.882628 8 H s 98 -4.585687 6 Li s - 14 3.581028 1 Li s 131 -2.206320 7 Li s + 69 7.135292 5 Li s 127 7.167937 7 Li s + 10 -5.469186 1 Li s 43 -5.077706 3 H s + 33 5.026236 2 H s 53 5.009883 4 H s + 150 -4.859560 8 H s 98 -4.482772 6 Li s + 14 3.319689 1 Li s 131 -1.930750 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.908704D-02 - MO Center= -2.5D-02, 1.4D-01, -3.6D-02, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 3.919479D-02 + MO Center= -2.5D-02, 1.5D-01, -3.6D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.414217 6 Li s 14 30.152835 1 Li s - 98 7.274193 6 Li s 10 -6.646756 1 Li s - 43 5.265173 3 H s 150 -4.938884 8 H s - 15 4.491506 1 Li px 17 4.454536 1 Li pz - 103 4.457636 6 Li px 105 4.360117 6 Li pz + 102 -29.965269 6 Li s 14 29.718707 1 Li s + 98 7.179800 6 Li s 10 -6.557239 1 Li s + 43 5.264332 3 H s 150 -4.939083 8 H s + 15 4.450841 1 Li px 17 4.414353 1 Li pz + 103 4.416772 6 Li px 105 4.319828 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.704701D-02 - MO Center= -3.6D-03, 1.4D-01, 7.8D-04, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.722571D-02 + MO Center= -3.0D-03, 1.7D-01, 1.5D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.001332 1 Li s 131 -21.553954 7 Li s - 73 -21.440761 5 Li s 102 21.446564 6 Li s - 69 16.541400 5 Li s 127 16.623774 7 Li s - 10 -11.338474 1 Li s 98 -11.165982 6 Li s - 43 -7.700087 3 H s 150 -7.257950 8 H s + 14 22.062667 1 Li s 131 -21.627406 7 Li s + 73 -21.513509 5 Li s 102 21.518022 6 Li s + 69 16.613558 5 Li s 127 16.695996 7 Li s + 10 -11.364172 1 Li s 98 -11.191675 6 Li s + 43 -7.753175 3 H s 150 -7.306525 8 H s - Vector 54 Occ=0.000000D+00 E= 5.125651D-02 - MO Center= 3.1D-03, 3.1D-01, 1.5D-02, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 5.143102D-02 + MO Center= 3.6D-03, 3.2D-01, 1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.373941 6 Li pz 103 -2.335526 6 Li px - 17 -2.256160 1 Li pz 15 2.215473 1 Li px - 101 -1.963181 6 Li pz 99 1.915223 6 Li px - 13 1.897071 1 Li pz 11 -1.885827 1 Li px - 132 -1.811951 7 Li px 76 1.784794 5 Li pz + 105 2.408030 6 Li pz 103 -2.369620 6 Li px + 17 -2.285664 1 Li pz 15 2.244371 1 Li px + 101 -1.967517 6 Li pz 99 1.919541 6 Li px + 13 1.898850 1 Li pz 11 -1.887542 1 Li px + 132 -1.838048 7 Li px 76 1.810254 5 Li pz - Vector 55 Occ=0.000000D+00 E= 5.306496D-02 - MO Center= -1.0D-02, 2.0D-01, -1.4D-02, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 5.315432D-02 + MO Center= -1.1D-02, 2.0D-01, -1.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.330271 5 Li s 131 -8.338650 7 Li s - 69 -6.500538 5 Li s 127 6.426516 7 Li s - 71 2.833587 5 Li py 129 -2.813434 7 Li py - 53 2.375165 4 H s 33 -2.340854 2 H s - 75 -2.197155 5 Li py 133 2.192623 7 Li py + 73 8.470886 5 Li s 131 -8.482008 7 Li s + 69 -6.506934 5 Li s 127 6.433875 7 Li s + 71 2.840386 5 Li py 129 -2.820399 7 Li py + 53 2.375429 4 H s 33 -2.341144 2 H s + 75 -2.235005 5 Li py 133 2.230877 7 Li py - Vector 56 Occ=0.000000D+00 E= 5.994178D-02 - MO Center= -2.4D-02, -1.2D+00, -2.8D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.011235D-02 + MO Center= -2.4D-02, -1.2D+00, -2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.157641 6 Li s 14 4.028248 1 Li s - 12 2.699145 1 Li py 16 -2.663218 1 Li py - 100 -2.549377 6 Li py 104 2.515935 6 Li py - 103 1.773972 6 Li px 105 1.774882 6 Li pz - 15 1.687695 1 Li px 17 1.639626 1 Li pz + 102 -4.154684 6 Li s 14 4.030866 1 Li s + 12 2.705742 1 Li py 16 -2.706727 1 Li py + 100 -2.555180 6 Li py 104 2.559156 6 Li py + 103 1.793973 6 Li px 105 1.794930 6 Li pz + 15 1.706834 1 Li px 17 1.658395 1 Li pz - Vector 57 Occ=0.000000D+00 E= 7.256230D-02 - MO Center= 1.6D-02, 2.3D-01, 1.7D-03, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.266295D-02 + MO Center= 1.6D-02, 2.4D-01, 2.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.884145 1 Li s 131 -10.737398 7 Li s - 102 10.648291 6 Li s 73 -10.243818 5 Li s - 127 -9.051346 7 Li s 69 -9.002509 5 Li s - 53 5.443219 4 H s 33 5.345117 2 H s - 43 3.436512 3 H s 150 3.269780 8 H s + 14 10.995098 1 Li s 131 -10.838938 7 Li s + 102 10.757264 6 Li s 73 -10.364175 5 Li s + 127 -8.972902 7 Li s 69 -8.924334 5 Li s + 53 5.442047 4 H s 33 5.348763 2 H s + 43 3.390369 3 H s 150 3.226495 8 H s - Vector 58 Occ=0.000000D+00 E= 7.333566D-02 - MO Center= -2.0D-02, -9.2D-01, -2.9D-03, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.346115D-02 + MO Center= -2.0D-02, -9.2D-01, -3.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.901295 5 Li s 131 -16.673212 7 Li s - 33 -3.832701 2 H s 53 3.686048 4 H s - 134 2.839764 7 Li pz 74 -2.815580 5 Li px - 76 2.781658 5 Li pz 132 -2.718843 7 Li px - 101 1.888080 6 Li pz 13 1.877295 1 Li pz + 73 16.978719 5 Li s 131 -16.763313 7 Li s + 33 -3.831007 2 H s 53 3.691261 4 H s + 134 2.860080 7 Li pz 74 -2.834027 5 Li px + 76 2.799824 5 Li pz 132 -2.737965 7 Li px + 101 1.893730 6 Li pz 13 1.882282 1 Li pz - Vector 59 Occ=0.000000D+00 E= 9.235561D-02 - MO Center= -7.7D-03, 8.4D-03, -3.7D-03, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 9.249500D-02 + MO Center= -7.7D-03, 1.1D-02, -3.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.141077 1 Li s 102 -43.293981 6 Li s - 10 14.271722 1 Li s 98 -14.299684 6 Li s - 15 5.256688 1 Li px 17 5.188783 1 Li pz - 103 5.173096 6 Li px 105 5.082449 6 Li pz - 11 4.163199 1 Li px 13 4.111352 1 Li pz + 14 43.149323 1 Li s 102 -43.303619 6 Li s + 10 14.302809 1 Li s 98 -14.330470 6 Li s + 15 5.253666 1 Li px 17 5.185861 1 Li pz + 103 5.169796 6 Li px 105 5.079170 6 Li pz + 11 4.171983 1 Li px 13 4.119946 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.177987D-01 - MO Center= -6.4D-04, -5.0D-02, 9.9D-04, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.179013D-01 + MO Center= -6.8D-04, -5.2D-02, 9.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.052707 5 Li s 127 8.080856 7 Li s - 102 -5.372566 6 Li s 14 -5.038930 1 Li s - 131 5.023897 7 Li s 73 4.980870 5 Li s - 98 -4.850663 6 Li s 10 -4.700691 1 Li s - 43 -2.598929 3 H s 100 -2.609902 6 Li py + 69 8.079999 5 Li s 127 8.108278 7 Li s + 102 -5.359219 6 Li s 14 -5.023383 1 Li s + 131 5.009039 7 Li s 73 4.966324 5 Li s + 98 -4.864782 6 Li s 10 -4.714695 1 Li s + 43 -2.609611 3 H s 100 -2.615775 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.481207D-01 + Vector 61 Occ=0.000000D+00 E= 1.481674D-01 MO Center= -3.5D-03, -4.4D-01, -7.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.083441 6 Li s 10 3.965894 1 Li s - 102 3.022984 6 Li s 14 2.934856 1 Li s - 73 -2.912546 5 Li s 131 -2.912427 7 Li s - 69 -2.113420 5 Li s 127 -2.122684 7 Li s - 100 1.832605 6 Li py 12 1.702785 1 Li py + 98 4.088571 6 Li s 10 3.971014 1 Li s + 102 3.028376 6 Li s 14 2.943623 1 Li s + 73 -2.918807 5 Li s 131 -2.919351 7 Li s + 69 -2.119426 5 Li s 127 -2.128670 7 Li s + 100 1.835591 6 Li py 12 1.705664 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.542382D-01 + Vector 62 Occ=0.000000D+00 E= 1.542393D-01 MO Center= 1.2D-02, 6.1D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.854235 5 Li dxy 145 -0.840907 7 Li dyz - 142 -0.834751 7 Li dxy 87 0.819098 5 Li dyz - 88 0.401955 5 Li dzz 141 -0.397828 7 Li dxx - 83 -0.364252 5 Li dxx 146 0.359067 7 Li dzz - 97 -0.313561 6 Li pz 7 -0.304128 1 Li px + 84 0.854203 5 Li dxy 145 -0.840873 7 Li dyz + 142 -0.834718 7 Li dxy 87 0.819058 5 Li dyz + 88 0.402001 5 Li dzz 141 -0.397875 7 Li dxx + 83 -0.364299 5 Li dxx 146 0.359111 7 Li dzz + 97 -0.313528 6 Li pz 7 -0.304105 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.685390D-01 - MO Center= 8.4D-03, 3.2D-01, 2.1D-04, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.685446D-01 + MO Center= 8.4D-03, 3.2D-01, 2.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.950757 2 H s 53 -1.957694 4 H s - 131 1.726529 7 Li s 73 -1.715777 5 Li s - 86 0.681246 5 Li dyy 144 -0.681363 7 Li dyy - 87 0.592527 5 Li dyz 142 -0.573284 7 Li dxy - 127 0.562308 7 Li s 65 0.557324 5 Li s + 33 1.949765 2 H s 53 -1.956688 4 H s + 131 1.724791 7 Li s 73 -1.714196 5 Li s + 86 0.681257 5 Li dyy 144 -0.681376 7 Li dyy + 87 0.592493 5 Li dyz 142 -0.573255 7 Li dxy + 127 0.561736 7 Li s 65 0.556886 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.791615D-01 + Vector 64 Occ=0.000000D+00 E= 1.791689D-01 MO Center= -2.1D-02, -3.3D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.855700 6 Li pz 7 0.850511 1 Li px - 9 -0.829073 1 Li pz 95 -0.813882 6 Li px - 28 0.518770 1 Li dyz 25 -0.505432 1 Li dxy - 117 -0.493330 6 Li dzz 83 -0.488536 5 Li dxx - 88 0.487651 5 Li dzz 141 -0.489950 7 Li dxx + 97 0.855791 6 Li pz 7 0.850615 1 Li px + 9 -0.829307 1 Li pz 95 -0.814102 6 Li px + 28 0.518796 1 Li dyz 25 -0.505464 1 Li dxy + 117 -0.493499 6 Li dzz 83 -0.488465 5 Li dxx + 88 0.487565 5 Li dzz 141 -0.489868 7 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.847494D-01 + Vector 65 Occ=0.000000D+00 E= 1.847662D-01 MO Center= -1.9D-01, -4.1D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.804545 6 Li s 14 16.343839 1 Li s - 6 -2.542998 1 Li s 94 2.555192 6 Li s - 95 -2.424645 6 Li px 97 -2.371984 6 Li pz - 7 -2.298709 1 Li px 9 -2.272952 1 Li pz - 42 2.126722 3 H s 103 1.865674 6 Li px + 102 -16.801329 6 Li s 14 16.338000 1 Li s + 6 -2.536356 1 Li s 94 2.548812 6 Li s + 95 -2.418852 6 Li px 97 -2.366320 6 Li pz + 7 -2.292527 1 Li px 9 -2.266827 1 Li pz + 42 2.127266 3 H s 103 1.863695 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.896926D-01 + Vector 66 Occ=0.000000D+00 E= 1.897102D-01 MO Center= 1.8D-01, -2.1D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.946309 1 Li s 32 2.806631 2 H s - 52 2.800253 4 H s 102 -2.628591 6 Li s - 98 -2.533334 6 Li s 10 -2.496330 1 Li s - 43 1.853044 3 H s 150 1.438250 8 H s - 125 1.373373 7 Li py 67 1.366464 5 Li py + 14 3.953069 1 Li s 32 2.807525 2 H s + 52 2.801145 4 H s 102 -2.622170 6 Li s + 98 -2.538177 6 Li s 10 -2.496203 1 Li s + 43 1.853612 3 H s 150 1.438689 8 H s + 125 1.372173 7 Li py 67 1.365252 5 Li py - Vector 67 Occ=0.000000D+00 E= 1.955770D-01 + Vector 67 Occ=0.000000D+00 E= 1.955894D-01 MO Center= 1.6D-02, 1.0D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.978392 2 H s 53 -1.973304 4 H s - 127 1.475400 7 Li s 69 -1.464516 5 Li s - 145 0.875291 7 Li dyz 84 -0.851283 5 Li dxy - 87 0.802651 5 Li dyz 142 -0.795929 7 Li dxy - 73 -0.726408 5 Li s 131 0.719542 7 Li s + 33 1.978085 2 H s 53 -1.973001 4 H s + 127 1.476223 7 Li s 69 -1.465258 5 Li s + 145 0.875738 7 Li dyz 84 -0.851725 5 Li dxy + 87 0.803107 5 Li dyz 142 -0.796382 7 Li dxy + 73 -0.720997 5 Li s 131 0.713789 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.125747D-01 - MO Center= -1.4D-02, -4.3D-01, -9.1D-03, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.126013D-01 + MO Center= -1.4D-02, -4.3D-01, -9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.361594 1 Li s 69 6.199994 5 Li s - 127 6.179700 7 Li s 131 -5.584497 7 Li s - 73 -5.520482 5 Li s 102 4.417396 6 Li s - 10 -4.328461 1 Li s 98 -4.177195 6 Li s - 123 2.962104 7 Li s 65 2.944184 5 Li s + 14 6.364337 1 Li s 69 6.196282 5 Li s + 127 6.176143 7 Li s 131 -5.594098 7 Li s + 73 -5.530296 5 Li s 102 4.433875 6 Li s + 10 -4.324373 1 Li s 98 -4.174472 6 Li s + 123 2.958559 7 Li s 65 2.940665 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.160070D-01 + Vector 69 Occ=0.000000D+00 E= 2.160359D-01 MO Center= 1.6D-02, 6.1D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.058406 7 Li s 69 5.030872 5 Li s - 73 2.391994 5 Li s 131 -2.375290 7 Li s - 130 1.772288 7 Li pz 72 1.752563 5 Li pz - 70 -1.737670 5 Li px 52 -1.725843 4 H s - 128 -1.730032 7 Li px 32 1.710069 2 H s + 127 -5.060994 7 Li s 69 5.033687 5 Li s + 73 2.377317 5 Li s 131 -2.360710 7 Li s + 130 1.773398 7 Li pz 72 1.753698 5 Li pz + 70 -1.738777 5 Li px 52 -1.725887 4 H s + 128 -1.731120 7 Li px 32 1.710171 2 H s - Vector 70 Occ=0.000000D+00 E= 2.166483D-01 - MO Center= -7.0D-03, -9.5D-01, -9.6D-03, r^2= 1.8D+01 + Vector 70 Occ=0.000000D+00 E= 2.167117D-01 + MO Center= -7.2D-03, -9.5D-01, -9.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.695570 6 Li s 14 32.409657 1 Li s - 94 7.131017 6 Li s 6 -7.048672 1 Li s - 7 -5.970919 1 Li px 95 -5.989490 6 Li px - 9 -5.885447 1 Li pz 97 -5.874046 6 Li pz - 15 3.658909 1 Li px 17 3.610968 1 Li pz + 102 -32.747249 6 Li s 14 32.463527 1 Li s + 94 7.131623 6 Li s 6 -7.050090 1 Li s + 7 -5.971535 1 Li px 95 -5.989408 6 Li px + 9 -5.886099 1 Li pz 97 -5.874009 6 Li pz + 15 3.662398 1 Li px 17 3.614482 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.363691D-01 + Vector 71 Occ=0.000000D+00 E= 2.363856D-01 MO Center= -1.9D-02, -5.7D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.034175 1 Li dxx 29 -1.023783 1 Li dzz - 112 1.027131 6 Li dxx 117 -1.020374 6 Li dzz - 88 -0.459124 5 Li dzz 146 -0.457978 7 Li dzz - 83 0.432625 5 Li dxx 141 0.432863 7 Li dxx - 28 0.367041 1 Li dyz 25 -0.347554 1 Li dxy + 24 1.034077 1 Li dxx 29 -1.023720 1 Li dzz + 112 1.027018 6 Li dxx 117 -1.020291 6 Li dzz + 88 -0.459205 5 Li dzz 146 -0.458059 7 Li dzz + 83 0.432850 5 Li dxx 141 0.433080 7 Li dxx + 28 0.367016 1 Li dyz 25 -0.347577 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.391806D-01 + Vector 72 Occ=0.000000D+00 E= 2.392113D-01 MO Center= -1.4D-02, 1.9D-01, -6.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.433376 7 Li s 69 3.410180 5 Li s - 102 -3.138464 6 Li s 14 -3.002513 1 Li s - 131 2.980002 7 Li s 73 2.924268 5 Li s - 33 -1.652221 2 H s 53 -1.659766 4 H s - 10 -1.237776 1 Li s 43 -1.186396 3 H s + 127 3.438354 7 Li s 69 3.415082 5 Li s + 102 -3.139140 6 Li s 14 -3.002365 1 Li s + 131 2.979775 7 Li s 73 2.924340 5 Li s + 33 -1.654216 2 H s 53 -1.661764 4 H s + 10 -1.240642 1 Li s 43 -1.185164 3 H s - Vector 73 Occ=0.000000D+00 E= 2.563275D-01 - MO Center= 1.3D-02, 1.6D-01, 1.7D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.563449D-01 + MO Center= 1.3D-02, 1.6D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.123369 6 Li s 14 17.330727 1 Li s - 94 3.221839 6 Li s 95 -3.037350 6 Li px - 6 -3.001972 1 Li s 97 -2.987602 6 Li pz - 7 -2.916566 1 Li px 9 -2.873001 1 Li pz - 26 -2.373330 1 Li dxz 114 2.367123 6 Li dxz + 102 -18.160255 6 Li s 14 17.378997 1 Li s + 94 3.225264 6 Li s 95 -3.040051 6 Li px + 6 -3.008953 1 Li s 97 -2.990283 6 Li pz + 7 -2.921437 1 Li px 9 -2.877827 1 Li pz + 26 -2.375132 1 Li dxz 114 2.367798 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.583260D-01 - MO Center= -9.8D-03, 4.9D-01, 2.2D-03, r^2= 1.7D+01 + Vector 74 Occ=0.000000D+00 E= 2.583923D-01 + MO Center= -9.4D-03, 4.9D-01, 2.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.821786 1 Li s 131 -9.113481 7 Li s - 73 -8.953685 5 Li s 102 7.741084 6 Li s - 123 4.554733 7 Li s 65 4.514576 5 Li s - 127 3.939324 7 Li s 69 3.910932 5 Li s - 126 -3.839969 7 Li pz 96 -3.814999 6 Li py + 14 9.841023 1 Li s 131 -9.145524 7 Li s + 73 -8.985187 5 Li s 102 7.784819 6 Li s + 123 4.558613 7 Li s 65 4.518402 5 Li s + 127 3.933954 7 Li s 69 3.905622 5 Li s + 126 -3.843597 7 Li pz 96 -3.818441 6 Li py - Vector 75 Occ=0.000000D+00 E= 2.826145D-01 + Vector 75 Occ=0.000000D+00 E= 2.826269D-01 MO Center= -1.2D-02, -2.5D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.948007 6 Li s 14 17.635919 1 Li s - 98 7.815511 6 Li s 10 -7.642490 1 Li s - 94 2.999069 6 Li s 6 -2.983047 1 Li s - 7 -2.814144 1 Li px 95 -2.816171 6 Li px - 9 -2.772634 1 Li pz 97 -2.758123 6 Li pz + 102 -17.984225 6 Li s 14 17.670748 1 Li s + 98 7.812155 6 Li s 10 -7.638985 1 Li s + 94 3.002859 6 Li s 6 -2.986557 1 Li s + 7 -2.816764 1 Li px 95 -2.818903 6 Li px + 9 -2.775259 1 Li pz 97 -2.760849 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.897780D-01 - MO Center= 3.5D-03, -1.4D-01, -7.8D-03, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.898142D-01 + MO Center= 3.4D-03, -1.4D-01, -7.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.555400 5 Li s 131 -12.570572 7 Li s - 67 3.522951 5 Li py 125 -3.506448 7 Li py - 32 -3.053784 2 H s 52 3.058990 4 H s - 65 -2.898084 5 Li s 123 2.878538 7 Li s - 126 -1.853325 7 Li pz 66 1.829351 5 Li px + 73 12.540939 5 Li s 131 -12.555924 7 Li s + 67 3.518047 5 Li py 125 -3.501587 7 Li py + 32 -3.064945 2 H s 52 3.070123 4 H s + 65 -2.891016 5 Li s 123 2.871514 7 Li s + 126 -1.847513 7 Li pz 66 1.823629 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.031316D-01 - MO Center= 1.9D-03, 3.0D-01, -1.4D-04, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.031789D-01 + MO Center= 1.9D-03, 3.0D-01, -8.4D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.304101 5 Li s 131 -12.330371 7 Li s - 32 4.014902 2 H s 52 -4.003268 4 H s - 97 -2.913846 6 Li pz 9 -2.881194 1 Li pz - 95 2.862930 6 Li px 7 2.825233 1 Li px - 65 -2.605354 5 Li s 123 2.588712 7 Li s + 73 12.361134 5 Li s 131 -12.387398 7 Li s + 32 4.006443 2 H s 52 -3.994783 4 H s + 97 -2.917278 6 Li pz 9 -2.884559 1 Li pz + 95 2.866287 6 Li px 7 2.828516 1 Li px + 65 -2.614324 5 Li s 123 2.597643 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.282710D-01 + Vector 78 Occ=0.000000D+00 E= 3.282922D-01 MO Center= 1.6D-02, 3.5D-01, 6.5D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.198283 7 Li s 69 3.165394 5 Li s - 43 -2.668434 3 H s 150 -2.596630 8 H s - 33 -2.465985 2 H s 53 -2.451541 4 H s - 32 1.736401 2 H s 52 1.739103 4 H s - 94 1.421798 6 Li s 6 1.381784 1 Li s + 127 3.199160 7 Li s 69 3.166229 5 Li s + 43 -2.668845 3 H s 150 -2.596864 8 H s + 33 -2.468243 2 H s 53 -2.453809 4 H s + 32 1.738318 2 H s 52 1.741073 4 H s + 94 1.421301 6 Li s 6 1.381293 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.432643D-01 - MO Center= 2.3D-02, 4.6D-01, -9.1D-03, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.432906D-01 + MO Center= 2.3D-02, 4.6D-01, -9.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.604370 1 Li s 102 7.400896 6 Li s - 131 -7.388547 7 Li s 73 -7.314482 5 Li s - 42 3.808454 3 H s 149 3.556160 8 H s - 10 -3.021810 1 Li s 98 -2.887621 6 Li s - 69 2.808699 5 Li s 67 -2.711338 5 Li py + 14 7.613746 1 Li s 102 7.409896 6 Li s + 131 -7.398114 7 Li s 73 -7.323714 5 Li s + 42 3.803551 3 H s 149 3.551433 8 H s + 10 -3.023716 1 Li s 98 -2.888900 6 Li s + 69 2.817770 5 Li s 67 -2.709907 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.449438D-01 + Vector 80 Occ=0.000000D+00 E= 3.449592D-01 MO Center= -2.4D-02, -1.2D-01, 1.4D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.849321 7 Li s 69 2.687516 5 Li s - 73 2.073200 5 Li s 32 1.735959 2 H s - 52 -1.681531 4 H s 65 1.678083 5 Li s - 123 -1.652297 7 Li s 131 -1.647390 7 Li s - 88 -1.168548 5 Li dzz 141 1.163765 7 Li dxx + 127 -2.850981 7 Li s 69 2.688214 5 Li s + 73 2.073120 5 Li s 32 1.734871 2 H s + 52 -1.680537 4 H s 65 1.677516 5 Li s + 123 -1.651676 7 Li s 131 -1.645476 7 Li s + 88 -1.168201 5 Li dzz 141 1.163336 7 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.552787D-01 + Vector 81 Occ=0.000000D+00 E= 3.553028D-01 MO Center= -4.0D-03, 7.8D-01, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.653732 3 H s 149 3.547488 8 H s - 127 -3.428553 7 Li s 69 -3.400479 5 Li s - 102 2.721966 6 Li s 73 -2.610989 5 Li s - 14 2.517014 1 Li s 131 -2.442883 7 Li s - 126 2.231552 7 Li pz 125 -2.193104 7 Li py + 42 3.659086 3 H s 149 3.552477 8 H s + 127 -3.420475 7 Li s 69 -3.392483 5 Li s + 102 2.749881 6 Li s 73 -2.638388 5 Li s + 14 2.545473 1 Li s 131 -2.470039 7 Li s + 126 2.230933 7 Li pz 125 -2.198657 7 Li py - Vector 82 Occ=0.000000D+00 E= 3.581324D-01 + Vector 82 Occ=0.000000D+00 E= 3.581614D-01 MO Center= -1.5D-02, -9.0D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.670343 6 Li s 14 7.344245 1 Li s - 73 -7.031713 5 Li s 131 -6.983358 7 Li s - 94 -3.748070 6 Li s 6 -3.701469 1 Li s - 98 -2.155440 6 Li s 10 -2.027752 1 Li s - 29 1.535693 1 Li dzz 104 1.538469 6 Li py + 102 7.675021 6 Li s 14 7.348320 1 Li s + 73 -7.035611 5 Li s 131 -6.987556 7 Li s + 94 -3.747941 6 Li s 6 -3.701347 1 Li s + 98 -2.155945 6 Li s 10 -2.028878 1 Li s + 29 1.535764 1 Li dzz 104 1.539526 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.623326D-01 - MO Center= 1.1D-02, 1.8D-01, -2.2D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.623559D-01 + MO Center= 1.2D-02, 1.8D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.967877 7 Li s 73 6.883413 5 Li s - 52 -3.120277 4 H s 32 3.058479 2 H s - 69 -2.097180 5 Li s 127 2.002532 7 Li s - 68 -1.474941 5 Li pz 75 -1.444998 5 Li py - 133 1.447821 7 Li py 124 1.402241 7 Li px + 131 -6.975927 7 Li s 73 6.891175 5 Li s + 52 -3.120786 4 H s 32 3.059027 2 H s + 69 -2.095452 5 Li s 127 2.001018 7 Li s + 68 -1.475194 5 Li pz 75 -1.448046 5 Li py + 133 1.450915 7 Li py 124 1.402516 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.672036D-01 - MO Center= 6.2D-02, 1.2D-01, -5.6D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.672138D-01 + MO Center= 6.2D-02, 1.1D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.340055 1 Li pz 7 2.206702 1 Li px - 95 -2.203343 6 Li px 66 2.179950 5 Li px - 97 2.151294 6 Li pz 68 2.119339 5 Li pz - 116 2.124892 6 Li dyz 25 2.052352 1 Li dxy - 126 -2.008791 7 Li pz 124 -1.953130 7 Li px + 9 -2.337141 1 Li pz 7 2.203081 1 Li px + 95 -2.200654 6 Li px 66 2.178011 5 Li px + 97 2.147752 6 Li pz 68 2.117760 5 Li pz + 116 2.124853 6 Li dyz 25 2.052302 1 Li dxy + 126 -2.005665 7 Li pz 124 -1.949955 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.681506D-01 - MO Center= -3.3D-02, -7.5D-02, 5.0D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.681629D-01 + MO Center= -3.4D-02, -7.5D-02, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.387539 6 Li s 10 5.186734 1 Li s - 8 3.813921 1 Li py 96 -3.818104 6 Li py - 124 2.254232 7 Li px 126 1.982367 7 Li pz - 68 1.922786 5 Li pz 114 1.813052 6 Li dxz - 28 1.757031 1 Li dyz 11 1.747133 1 Li px + 98 -5.388849 6 Li s 10 5.188163 1 Li s + 8 3.813873 1 Li py 96 -3.817874 6 Li py + 124 2.254887 7 Li px 126 1.982888 7 Li pz + 68 1.922278 5 Li pz 114 1.813494 6 Li dxz + 28 1.757920 1 Li dyz 11 1.747656 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.709832D-01 - MO Center= -1.2D-02, -2.5D-02, 1.4D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.710089D-01 + MO Center= -1.2D-02, -2.2D-02, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.462426 1 Li pz 95 -1.397030 6 Li px - 7 1.338721 1 Li px 97 1.305183 6 Li pz - 13 1.277477 1 Li pz 99 1.265225 6 Li px - 66 1.198284 5 Li px 68 1.119635 5 Li pz - 101 -1.102431 6 Li pz 11 -1.085264 1 Li px + 9 -1.467848 1 Li pz 95 -1.402048 6 Li px + 7 1.344537 1 Li px 97 1.310869 6 Li pz + 13 1.278626 1 Li pz 99 1.266137 6 Li px + 66 1.202969 5 Li px 68 1.124106 5 Li pz + 101 -1.104259 6 Li pz 11 -1.087249 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.842056D-01 - MO Center= -7.6D-05, 6.0D-01, 3.9D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.842321D-01 + MO Center= -9.6D-05, 6.0D-01, 3.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.966718 1 Li s 102 -13.858020 6 Li s - 98 -2.982936 6 Li s 10 2.931969 1 Li s - 15 2.143951 1 Li px 17 2.124436 1 Li pz - 103 2.117914 6 Li px 105 2.113255 6 Li pz - 100 -1.331872 6 Li py 12 1.311532 1 Li py + 14 13.968995 1 Li s 102 -13.860142 6 Li s + 98 -2.982857 6 Li s 10 2.932077 1 Li s + 15 2.145471 1 Li px 17 2.126078 1 Li pz + 103 2.119483 6 Li px 105 2.114984 6 Li pz + 100 -1.332925 6 Li py 12 1.312681 1 Li py - Vector 88 Occ=0.000000D+00 E= 3.859627D-01 + Vector 88 Occ=0.000000D+00 E= 3.859760D-01 MO Center= 1.5D-03, -5.7D-02, -3.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.601940 4 H s 33 2.578245 2 H s - 52 2.096133 4 H s 32 -2.076717 2 H s - 97 1.919971 6 Li pz 127 1.907842 7 Li s - 9 1.869461 1 Li pz 95 -1.869299 6 Li px - 7 -1.830072 1 Li px 69 -1.835664 5 Li s + 53 -2.602483 4 H s 33 2.578786 2 H s + 52 2.096892 4 H s 32 -2.077476 2 H s + 97 1.920532 6 Li pz 127 1.909177 7 Li s + 9 1.870004 1 Li pz 95 -1.869802 6 Li px + 7 -1.830526 1 Li px 69 -1.836978 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.008978D-01 - MO Center= 1.8D-01, -4.9D-01, 1.8D-01, r^2= 9.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.009161D-01 + MO Center= 1.9D-01, -4.9D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.252401 3 H s 150 3.156779 8 H s - 98 3.052255 6 Li s 149 -2.846769 8 H s - 69 -2.622016 5 Li s 127 -2.622855 7 Li s - 126 1.647811 7 Li pz 66 1.635210 5 Li px - 27 1.182467 1 Li dyy 112 -1.111243 6 Li dxx + 42 3.254579 3 H s 150 3.177954 8 H s + 98 3.069753 6 Li s 149 -2.835339 8 H s + 69 -2.662406 5 Li s 127 -2.663299 7 Li s + 126 1.659278 7 Li pz 66 1.646436 5 Li px + 27 1.184975 1 Li dyy 112 -1.109593 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.015825D-01 + Vector 90 Occ=0.000000D+00 E= 4.015925D-01 MO Center= -1.8D-01, -1.2D-01, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.563260 5 Li s 127 5.570796 7 Li s - 10 -3.925777 1 Li s 43 -3.873178 3 H s - 150 -2.667054 8 H s 68 2.378511 5 Li pz - 124 2.354836 7 Li px 98 -1.974587 6 Li s - 149 -1.934646 8 H s 8 -1.891051 1 Li py + 69 5.550186 5 Li s 127 5.557732 7 Li s + 10 -3.930912 1 Li s 43 -3.877469 3 H s + 150 -2.647012 8 H s 68 2.379643 5 Li pz + 124 2.356257 7 Li px 98 -1.954486 6 Li s + 149 -1.952890 8 H s 8 -1.888023 1 Li py - Vector 91 Occ=0.000000D+00 E= 4.095739D-01 - MO Center= -9.6D-03, 4.2D-01, -4.8D-03, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.095928D-01 + MO Center= -9.7D-03, 4.2D-01, -4.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.699487 5 Li s 127 8.730974 7 Li s - 10 -5.499619 1 Li s 98 -4.611252 6 Li s - 43 -4.069491 3 H s 150 -3.958677 8 H s - 42 2.541242 3 H s 149 2.297719 8 H s - 130 -2.076395 7 Li pz 70 -2.033683 5 Li px + 69 8.699474 5 Li s 127 8.730959 7 Li s + 10 -5.500464 1 Li s 98 -4.611041 6 Li s + 43 -4.069039 3 H s 150 -3.957973 8 H s + 42 2.543199 3 H s 149 2.299175 8 H s + 130 -2.076853 7 Li pz 70 -2.034129 5 Li px - Vector 92 Occ=0.000000D+00 E= 4.198472D-01 + Vector 92 Occ=0.000000D+00 E= 4.198521D-01 MO Center= -1.4D-02, 1.5D-01, -1.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.591735 6 Li s 14 -4.798841 1 Li s - 102 4.764802 6 Li s 10 -4.714256 1 Li s - 43 3.647866 3 H s 42 -3.105088 3 H s - 150 -2.950407 8 H s 149 2.910553 8 H s - 94 2.008617 6 Li s 115 -1.981860 6 Li dyy + 98 5.595673 6 Li s 14 -4.805377 1 Li s + 102 4.771155 6 Li s 10 -4.717419 1 Li s + 43 3.647433 3 H s 42 -3.104216 3 H s + 150 -2.949283 8 H s 149 2.909180 8 H s + 94 2.008018 6 Li s 115 -1.982171 6 Li dyy - Vector 93 Occ=0.000000D+00 E= 4.395387D-01 + Vector 93 Occ=0.000000D+00 E= 4.395459D-01 MO Center= -1.2D-02, -7.8D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.214968 2 H s 53 4.229145 4 H s - 102 3.944965 6 Li s 14 3.912861 1 Li s - 131 -3.868807 7 Li s 73 -3.839994 5 Li s - 32 -2.972008 2 H s 52 -2.984007 4 H s - 125 1.912997 7 Li py 67 1.885880 5 Li py + 33 4.215586 2 H s 53 4.229806 4 H s + 102 3.951952 6 Li s 14 3.919956 1 Li s + 131 -3.875897 7 Li s 73 -3.846997 5 Li s + 32 -2.972254 2 H s 52 -2.984281 4 H s + 125 1.912445 7 Li py 67 1.885297 5 Li py - Vector 94 Occ=0.000000D+00 E= 4.425113D-01 + Vector 94 Occ=0.000000D+00 E= 4.425218D-01 MO Center= -3.6D-02, -5.0D-01, -3.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.736117 1 Li pz 7 2.721610 1 Li px - 97 2.581704 6 Li pz 95 -2.516456 6 Li px - 28 -1.458576 1 Li dyz 25 1.446214 1 Li dxy - 116 1.395795 6 Li dyz 113 -1.367540 6 Li dxy - 24 1.351897 1 Li dxx 29 -1.346146 1 Li dzz + 9 -2.736322 1 Li pz 7 2.721824 1 Li px + 97 2.581339 6 Li pz 95 -2.516094 6 Li px + 28 -1.458662 1 Li dyz 25 1.446300 1 Li dxy + 116 1.395350 6 Li dyz 113 -1.367107 6 Li dxy + 24 1.351923 1 Li dxx 29 -1.346161 1 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.455215D-01 + Vector 95 Occ=0.000000D+00 E= 4.455244D-01 MO Center= 3.5D-03, -6.2D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.590993 2 H s 53 -2.551788 4 H s - 67 2.496396 5 Li py 125 -2.459226 7 Li py - 68 -2.158917 5 Li pz 126 -2.165782 7 Li pz - 124 2.139050 7 Li px 66 2.123438 5 Li px - 97 -2.039411 6 Li pz 95 1.996223 6 Li px + 33 2.591115 2 H s 53 -2.551839 4 H s + 67 2.496556 5 Li py 125 -2.459370 7 Li py + 68 -2.158998 5 Li pz 126 -2.165618 7 Li pz + 124 2.139128 7 Li px 66 2.123275 5 Li px + 97 -2.039859 6 Li pz 95 1.996646 6 Li px - Vector 96 Occ=0.000000D+00 E= 4.588871D-01 - MO Center= 9.6D-04, -2.9D-01, 6.0D-04, r^2= 8.3D+00 + Vector 96 Occ=0.000000D+00 E= 4.588898D-01 + MO Center= 9.5D-04, -2.9D-01, 5.9D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -3.418660 6 Li s 6 3.389200 1 Li s - 114 -2.969578 6 Li dxz 26 2.939167 1 Li dxz - 95 2.912636 6 Li px 7 2.855241 1 Li px - 97 2.846796 6 Li pz 9 2.828402 1 Li pz - 42 -2.609800 3 H s 149 2.515983 8 H s + 94 -3.418757 6 Li s 6 3.389269 1 Li s + 114 -2.969697 6 Li dxz 26 2.939295 1 Li dxz + 95 2.912783 6 Li px 7 2.855354 1 Li px + 97 2.846934 6 Li pz 9 2.828524 1 Li pz + 42 -2.609623 3 H s 149 2.515729 8 H s - Vector 97 Occ=0.000000D+00 E= 5.414205D-01 + Vector 97 Occ=0.000000D+00 E= 5.414463D-01 MO Center= -1.1D-02, 3.8D-01, -8.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.860470 6 Li s 73 -4.036047 5 Li s - 131 -4.048461 7 Li s 68 4.008475 5 Li pz - 124 3.961560 7 Li px 126 -3.939231 7 Li pz - 66 -3.855071 5 Li px 96 -3.794199 6 Li py - 8 -3.116300 1 Li py 67 -2.578189 5 Li py + 102 5.866873 6 Li s 73 -4.040699 5 Li s + 131 -4.053251 7 Li s 68 4.008392 5 Li pz + 124 3.961483 7 Li px 126 -3.939108 7 Li pz + 66 -3.854947 5 Li px 96 -3.794471 6 Li py + 8 -3.116425 1 Li py 67 -2.578779 5 Li py + + Vector 98 Occ=0.000000D+00 E= 5.638999D-01 + MO Center= 1.1D-02, -3.2D-01, 9.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.240582 1 Li s 102 -19.317449 6 Li s + 7 -5.903359 1 Li px 9 -5.824906 1 Li pz + 95 -5.443635 6 Li px 97 -5.343421 6 Li pz + 6 -3.507082 1 Li s 24 -3.294025 1 Li dxx + 29 -3.254488 1 Li dzz 94 3.180407 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.311098D-01 + MO Center= 2.4D-03, 3.8D-02, 3.4D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.606828 1 Li s 102 6.628515 6 Li s + 131 -6.559200 7 Li s 73 -6.512217 5 Li s + 65 3.897794 5 Li s 123 3.907720 7 Li s + 42 -3.571578 3 H s 126 -3.582967 7 Li pz + 66 -3.504976 5 Li px 68 3.517998 5 Li pz + + Vector 100 Occ=0.000000D+00 E= 6.579948D-01 + MO Center= 4.2D-05, 1.1D-01, -2.3D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.273950 5 Li s 131 -7.285135 7 Li s + 126 -2.582468 7 Li pz 66 2.540565 5 Li px + 68 -2.495304 5 Li pz 124 2.454689 7 Li px + 67 2.406974 5 Li py 125 -2.387509 7 Li py + 86 -1.969875 5 Li dyy 144 1.961965 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 7.641306D-01 + MO Center= 5.1D-02, 8.3D-01, 2.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.979234 5 Li s 131 -1.938478 7 Li s + 67 1.701927 5 Li py 125 -1.666719 7 Li py + 86 -1.492928 5 Li dyy 144 1.456075 7 Li dyy + 52 1.349017 4 H s 32 -1.335332 2 H s + 145 1.061869 7 Li dyz 84 -1.050143 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 7.709301D-01 + MO Center= 1.8D-02, 1.1D+00, 4.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.840729 5 Li s 127 1.825292 7 Li s + 43 -1.485801 3 H s 98 -1.443189 6 Li s + 126 -1.316629 7 Li pz 150 -1.273561 8 H s + 66 -1.264105 5 Li px 68 1.218320 5 Li pz + 124 1.219000 7 Li px 10 -1.093749 1 Li s + + Vector 103 Occ=0.000000D+00 E= 7.808112D-01 + MO Center= -2.2D-02, -8.9D-01, -1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.832005 1 Li s 98 -2.718725 6 Li s + 94 2.515780 6 Li s 6 -2.351167 1 Li s + 102 -1.270235 6 Li s 14 1.171724 1 Li s + 115 -1.120153 6 Li dyy 27 1.072203 1 Li dyy + 150 1.018801 8 H s 8 0.886144 1 Li py + + Vector 104 Occ=0.000000D+00 E= 7.901638D-01 + MO Center= 3.2D-02, 3.4D-01, 2.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.304356 6 Li pz 95 1.283128 6 Li px + 9 1.085191 1 Li pz 7 -1.068573 1 Li px + 112 -0.815842 6 Li dxx 117 0.810443 6 Li dzz + 29 0.702583 1 Li dzz 24 -0.696653 1 Li dxx + 124 0.660731 7 Li px 68 -0.647149 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.040532D-01 + MO Center= -5.4D-02, -6.7D-01, -6.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.140647 2 H s 52 -3.124256 4 H s + 65 -2.579540 5 Li s 123 2.570313 7 Li s + 69 1.303631 5 Li s 127 -1.302552 7 Li s + 131 1.273881 7 Li s 73 -1.242755 5 Li s + 9 -1.140955 1 Li pz 7 1.130892 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.246037D-01 + MO Center= 1.3D-02, -7.0D-02, 1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.963715 6 Li pz 9 -0.958250 1 Li pz + 7 0.942151 1 Li px 95 -0.945783 6 Li px + 112 0.901982 6 Li dxx 117 -0.906247 6 Li dzz + 29 -0.868092 1 Li dzz 24 0.863089 1 Li dxx + 37 -0.513091 2 H px 59 0.507141 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.291273D-01 + MO Center= -9.3D-03, -2.3D-01, 2.7D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.448697 3 H s 149 2.400089 8 H s + 6 1.749810 1 Li s 102 1.704258 6 Li s + 94 1.630897 6 Li s 98 1.347888 6 Li s + 10 1.317829 1 Li s 127 -1.313304 7 Li s + 69 -1.291979 5 Li s 73 -1.263278 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.825852D-01 + MO Center= 1.4D-04, -4.7D-01, -3.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.857804 1 Li s 94 3.676321 6 Li s + 102 1.731192 6 Li s 149 1.573377 8 H s + 115 -1.536177 6 Li dyy 42 1.457027 3 H s + 27 -1.427255 1 Li dyy 69 -1.160837 5 Li s + 127 -1.164296 7 Li s 112 -1.145416 6 Li dxx + + Vector 109 Occ=0.000000D+00 E= 8.882676D-01 + MO Center= -5.4D-03, -3.2D-01, -4.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.122050 2 H s 52 -3.127415 4 H s + 65 1.851736 5 Li s 123 -1.855622 7 Li s + 73 -1.121773 5 Li s 131 1.124209 7 Li s + 67 -0.927606 5 Li py 125 0.927630 7 Li py + 38 0.705553 2 H py 53 0.704202 4 H s + + Vector 110 Occ=0.000000D+00 E= 9.281867D-01 + MO Center= 1.8D-02, 1.1D+00, 2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.842841 1 Li s 102 -16.808192 6 Li s + 7 -2.914017 1 Li px 9 -2.878697 1 Li pz + 95 -2.808051 6 Li px 97 -2.751230 6 Li pz + 96 2.475156 6 Li py 42 2.402792 3 H s + 8 -2.227357 1 Li py 149 -2.234239 8 H s + + Vector 111 Occ=0.000000D+00 E= 9.681351D-01 + MO Center= 3.0D-03, 8.4D-02, 8.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.436739 7 Li s 65 3.416413 5 Li s + 32 -2.112371 2 H s 52 -2.109544 4 H s + 149 -2.010550 8 H s 42 -1.990625 3 H s + 69 -1.574407 5 Li s 127 -1.579837 7 Li s + 43 1.399449 3 H s 150 1.343815 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.073676D+00 + MO Center= -2.4D-02, -8.3D-01, -2.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.066793 6 Li s 131 -1.902421 7 Li s + 73 -1.882803 5 Li s 14 1.758418 1 Li s + 65 -1.503924 5 Li s 123 -1.499113 7 Li s + 108 1.232239 6 Li dxz 20 1.225920 1 Li dxz + 146 1.043113 7 Li dzz 83 1.030609 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.110887D+00 + MO Center= 2.2D-02, 8.8D-01, 3.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.781190 1 Li s 102 -4.784667 6 Li s + 6 2.808013 1 Li s 94 -2.586257 6 Li s + 149 -1.545069 8 H s 42 1.442125 3 H s + 10 1.418345 1 Li s 98 -1.222545 6 Li s + 24 -1.184253 1 Li dxx 29 -1.177061 1 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.138542D+00 + MO Center= 2.0D-02, 6.4D-01, 2.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.894306 7 Li dxy 78 0.887159 5 Li dxy + 81 0.888712 5 Li dyz 139 -0.859589 7 Li dyz + 142 0.554388 7 Li dxy 87 -0.550638 5 Li dyz + 84 -0.543055 5 Li dxy 145 0.522006 7 Li dyz + 22 -0.366199 1 Li dyz 110 0.367580 6 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.143608D+00 + MO Center= 1.2D-02, -1.3D-01, -5.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.042276 6 Li s 6 3.727186 1 Li s + 65 -3.117165 5 Li s 14 -3.058518 1 Li s + 123 -3.051323 7 Li s 98 2.838107 6 Li s + 69 -2.730038 5 Li s 127 -2.705753 7 Li s + 73 2.665664 5 Li s 131 2.649468 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.150576D+00 + MO Center= -1.7D-02, 5.6D-01, -8.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.295318 6 Li s 14 4.959226 1 Li s + 10 2.780439 1 Li s 98 -2.601251 6 Li s + 6 1.986607 1 Li s 94 -1.663445 6 Li s + 27 -1.152103 1 Li dyy 115 1.098218 6 Li dyy + 150 0.909845 8 H s 78 0.894588 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.163331D+00 + MO Center= -1.2D-02, 2.7D-01, -6.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.676615 7 Li s 65 4.635651 5 Li s + 127 -2.230343 7 Li s 69 2.210580 5 Li s + 131 1.791346 7 Li s 73 -1.760493 5 Li s + 141 1.403451 7 Li dxx 83 -1.385901 5 Li dxx + 88 -1.380730 5 Li dzz 146 1.385140 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.194922D+00 + MO Center= -7.1D-03, -8.2D-01, -1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.016518 6 Li s 14 4.928286 1 Li s + 94 1.578684 6 Li s 10 -1.439096 1 Li s + 6 -1.381233 1 Li s 98 1.385297 6 Li s + 96 1.200573 6 Li py 113 -1.166043 6 Li dxy + 116 -1.140823 6 Li dyz 25 -1.120529 1 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.203558D+00 + MO Center= 1.3D-02, 7.4D-01, 1.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 4.434309 7 Li s 69 4.407278 5 Li s + 123 2.726548 7 Li s 43 -2.671399 3 H s + 65 2.672825 5 Li s 150 -2.627877 8 H s + 98 -1.976296 6 Li s 10 -1.573515 1 Li s + 33 -1.394196 2 H s 53 -1.396551 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.213444D+00 + MO Center= -2.2D-02, -8.7D-01, -1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.665115 1 Li dxx 23 -0.659995 1 Li dzz + 106 0.660479 6 Li dxx 111 -0.662162 6 Li dzz + 112 -0.309118 6 Li dxx 117 0.303966 6 Li dzz + 29 0.298573 1 Li dzz 24 -0.294070 1 Li dxx + 57 0.264420 4 H px 37 -0.261316 2 H px + + Vector 121 Occ=0.000000D+00 E= 1.217833D+00 + MO Center= 2.6D-03, -5.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.541621 1 Li s 102 -4.415854 6 Li s + 94 4.091889 6 Li s 6 -4.008499 1 Li s + 10 -2.424558 1 Li s 98 2.130367 6 Li s + 7 -1.364948 1 Li px 9 -1.310412 1 Li pz + 97 -1.224155 6 Li pz 95 -1.211837 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.225646D+00 + MO Center= -3.1D-02, -8.7D-01, -2.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.224836 1 Li pz 95 -1.206157 6 Li px + 113 -1.206258 6 Li dxy 116 1.210045 6 Li dyz + 97 1.190425 6 Li pz 28 -1.183834 1 Li dyz + 7 1.170365 1 Li px 25 1.152077 1 Li dxy + 22 0.993573 1 Li dyz 107 0.974218 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.237578D+00 + MO Center= 2.7D-02, 7.5D-02, -3.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.907119 5 Li s 123 2.794163 7 Li s + 6 -2.013275 1 Li s 14 1.949252 1 Li s + 94 -1.807455 6 Li s 73 -1.711657 5 Li s + 131 -1.651180 7 Li s 102 1.436135 6 Li s + 8 -0.996493 1 Li py 96 -0.944353 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.248685D+00 + MO Center= -1.4D-02, 6.2D-03, 4.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.299166 7 Li s 65 3.207803 5 Li s + 131 1.567750 7 Li s 73 -1.510355 5 Li s + 95 -0.824994 6 Li px 97 0.821539 6 Li pz + 9 0.785316 1 Li pz 7 -0.755283 1 Li px + 116 0.723558 6 Li dyz 113 -0.715644 6 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.266271D+00 + MO Center= 1.6D-02, 2.1D-01, 2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.464280 5 Li s 131 -2.469158 7 Li s + 32 -1.568985 2 H s 52 1.573386 4 H s + 126 -1.564950 7 Li pz 66 1.530525 5 Li px + 68 -1.484380 5 Li pz 67 1.475705 5 Li py + 124 1.467129 7 Li px 125 -1.473356 7 Li py + + Vector 126 Occ=0.000000D+00 E= 1.285015D+00 + MO Center= 2.6D-02, 8.7D-01, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.633216 5 Li dzz 135 0.611971 7 Li dxx + 77 0.576025 5 Li dxx 140 -0.551928 7 Li dzz + 156 -0.405384 8 H pz 47 -0.388973 3 H px + 154 0.381261 8 H px 49 0.378245 3 H pz + 139 0.328396 7 Li dyz 7 -0.321229 1 Li px + + Vector 127 Occ=0.000000D+00 E= 1.288044D+00 + MO Center= -4.1D-02, -8.2D-01, 1.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.068165 1 Li s 94 -6.058911 6 Li s + 115 2.189797 6 Li dyy 27 -2.177364 1 Li dyy + 98 -1.936705 6 Li s 10 1.891021 1 Li s + 114 -1.541669 6 Li dxz 26 1.504461 1 Li dxz + 29 -1.419719 1 Li dzz 24 -1.401252 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.328823D+00 + MO Center= 3.1D-01, -1.6D-01, -3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.902591 5 Li s 14 -2.124096 1 Li s + 102 -2.128946 6 Li s 33 -1.915870 2 H s + 131 1.335860 7 Li s 32 1.301549 2 H s + 53 -1.232110 4 H s 10 0.963485 1 Li s + 98 0.938354 6 Li s 52 0.868619 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.329132D+00 + MO Center= -3.3D-01, -1.2D-02, 3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.615061 7 Li s 53 -1.500496 4 H s + 102 -1.256327 6 Li s 14 -1.249690 1 Li s + 52 0.996440 4 H s 123 0.966526 7 Li s + 65 -0.791576 5 Li s 138 -0.755699 7 Li dyy + 137 -0.741879 7 Li dxz 146 -0.654442 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.384641D+00 + MO Center= 2.9D-02, 9.1D-01, 3.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.670793 1 Li s 102 -5.559476 6 Li s + 150 -2.164953 8 H s 43 2.148108 3 H s + 149 1.932425 8 H s 42 -1.895898 3 H s + 154 -1.336864 8 H px 47 -1.321937 3 H px + 156 -1.313762 8 H pz 49 -1.301317 3 H pz + + Vector 131 Occ=0.000000D+00 E= 1.433595D+00 + MO Center= -1.9D-03, -2.9D-02, -6.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.361698 7 Li s 73 4.322828 5 Li s + 123 -3.326836 7 Li s 65 3.262284 5 Li s + 144 1.668036 7 Li dyy 86 -1.647596 5 Li dyy + 146 1.533641 7 Li dzz 83 -1.488631 5 Li dxx + 141 1.495044 7 Li dxx 88 -1.476765 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.447087D+00 + MO Center= -9.3D-03, -2.5D-01, -1.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.655810 1 Li s 94 2.636764 6 Li s + 69 -2.450556 5 Li s 127 -2.440336 7 Li s + 102 -2.152663 6 Li s 65 2.100695 5 Li s + 123 2.011405 7 Li s 73 1.974521 5 Li s + 98 1.885004 6 Li s 131 1.881726 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.532217D+00 + MO Center= -4.2D-03, 2.2D-02, -2.1D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.518846 1 Li s 94 13.327240 6 Li s + 65 12.406490 5 Li s 123 12.268841 7 Li s + 83 -4.501610 5 Li dxx 88 -4.520549 5 Li dzz + 141 -4.459244 7 Li dxx 146 -4.467631 7 Li dzz + 86 -4.400805 5 Li dyy 144 -4.350790 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.558551D+00 + MO Center= 9.3D-03, 7.5D-01, 1.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.669994 5 Li s 123 -16.689522 7 Li s + 86 -6.208618 5 Li dyy 144 6.206954 7 Li dyy + 83 -6.007349 5 Li dxx 146 6.023650 7 Li dzz + 88 -5.987897 5 Li dzz 141 5.985771 7 Li dxx + 61 -2.992651 5 Li s 119 2.994528 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.633358D+00 + MO Center= 1.4D-02, -2.1D-01, 2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.970102 6 Li s 6 12.446720 1 Li s + 123 -9.957186 7 Li s 65 -9.842679 5 Li s + 115 -5.449901 6 Li dyy 27 -5.184276 1 Li dyy + 112 -5.133906 6 Li dxx 117 -5.129192 6 Li dzz + 24 -4.924600 1 Li dxx 29 -4.931689 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.649128D+00 + MO Center= -3.9D-02, -1.0D+00, -4.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.822841 1 Li s 94 -13.516888 6 Li s + 14 12.993334 1 Li s 102 -12.857883 6 Li s + 24 -6.428079 1 Li dxx 29 -6.405764 1 Li dzz + 112 6.264180 6 Li dxx 117 6.236275 6 Li dzz + 27 -5.751243 1 Li dyy 115 5.631150 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.341957D+00 + MO Center= -1.3D-02, -1.0D+00, -3.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.067029 4 H s 32 2.054742 2 H s + 51 -1.882277 4 H s 53 -1.883339 4 H s + 31 -1.871703 2 H s 33 -1.874546 2 H s + 14 -1.707338 1 Li s 102 -1.703320 6 Li s + 131 1.702295 7 Li s 73 1.683107 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.400021D+00 + MO Center= -2.6D-02, -1.0D+00, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.985283 2 H s 52 1.974699 4 H s + 31 1.872604 2 H s 51 -1.861799 4 H s + 73 -1.779230 5 Li s 131 1.781631 7 Li s + 33 1.529397 2 H s 53 -1.518936 4 H s + 30 -1.155621 2 H s 50 1.149008 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.475251D+00 + MO Center= 5.5D-02, 1.5D+00, 6.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.690368 8 H s 41 2.613876 3 H s + 94 2.071516 6 Li s 6 -2.011140 1 Li s + 149 1.790138 8 H s 42 -1.768253 3 H s + 150 -1.324276 8 H s 43 1.209563 3 H s + 147 1.203224 8 H s 40 -1.157029 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.597961D+00 + MO Center= 2.5D-02, 1.6D+00, 3.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.828514 5 Li s 127 2.836441 7 Li s + 43 -2.377200 3 H s 150 -2.239241 8 H s + 41 -2.010666 3 H s 42 1.928519 3 H s + 148 -1.901251 8 H s 149 1.839124 8 H s + 10 -1.452026 1 Li s 98 -1.446099 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.363158D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.649095 3 H px 46 0.638471 3 H pz + 151 -0.641140 8 H px 65 0.629289 5 Li s + 123 0.629098 7 Li s 153 -0.630063 8 H pz + 47 -0.468593 3 H px 154 0.466985 8 H px + 49 -0.460964 3 H pz 156 0.458845 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.769361D+00 + MO Center= -2.3D-03, 6.1D-01, 1.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.546689 6 Li s 14 1.496395 1 Li s + 98 0.841593 6 Li s 10 -0.831471 1 Li s + 42 0.762257 3 H s 45 0.735196 3 H py + 152 -0.705216 8 H py 149 -0.692179 8 H s + 96 0.647442 6 Li py 48 -0.635028 3 H py + + Vector 143 Occ=0.000000D+00 E= 3.770552D+00 + MO Center= 5.6D-02, 1.6D+00, 4.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.649564 8 H pz 151 -0.638278 8 H px + 46 -0.633739 3 H pz 44 0.630485 3 H px + 49 0.555559 3 H pz 154 0.556573 8 H px + 156 -0.552283 8 H pz 47 -0.538526 3 H px + 68 -0.200813 5 Li pz 124 0.178388 7 Li px + + Vector 144 Occ=0.000000D+00 E= 3.787715D+00 + MO Center= -1.6D-02, -1.5D-01, -9.9D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.293204 6 Li s 14 6.236400 1 Li s + 94 1.516404 6 Li s 6 -1.258178 1 Li s + 95 -1.075934 6 Li px 7 -1.051805 1 Li px + 97 -1.053936 6 Li pz 9 -1.038950 1 Li pz + 10 0.868748 1 Li s 98 -0.851121 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.790603D+00 + MO Center= 3.0D-02, -3.4D-01, 1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.399947 1 Li s 52 -1.210661 4 H s + 32 -1.203745 2 H s 94 1.175300 6 Li s + 69 -1.004045 5 Li s 127 -1.006121 7 Li s + 149 0.912934 8 H s 65 0.831575 5 Li s + 123 0.827561 7 Li s 42 0.803313 3 H s + + Vector 146 Occ=0.000000D+00 E= 3.816897D+00 + MO Center= -1.9D-02, -1.1D+00, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.654663 6 Li pz 34 0.650800 2 H px + 54 -0.651889 4 H px 9 -0.640891 1 Li pz + 95 -0.642113 6 Li px 7 0.636413 1 Li px + 36 0.638212 2 H pz 56 -0.639315 4 H pz + 37 -0.518401 2 H px 57 0.519544 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.835966D+00 + MO Center= -2.1D-02, -1.1D+00, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432663 2 H s 52 -1.423421 4 H s + 35 -0.888607 2 H py 55 0.888403 4 H py + 67 -0.805770 5 Li py 125 0.799517 7 Li py + 38 0.757838 2 H py 58 -0.756953 4 H py + 123 -0.708729 7 Li s 65 0.703944 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.850244D+00 + MO Center= -2.1D-01, -1.1D+00, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.813371 1 Li s 131 -0.803396 7 Li s + 125 -0.688583 7 Li py 10 0.628242 1 Li s + 67 -0.623674 5 Li py 98 0.624996 6 Li s + 35 0.619018 2 H py 127 -0.601844 7 Li s + 55 0.570967 4 H py 102 0.566032 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.850791D+00 + MO Center= 1.6D-01, -1.0D+00, -2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.407929 5 Li s 131 -1.283875 7 Li s + 52 -1.081698 4 H s 32 1.066414 2 H s + 54 -0.666080 4 H px 56 0.661278 4 H pz + 7 0.642002 1 Li px 97 -0.641181 6 Li pz + 69 0.621754 5 Li s 9 -0.588704 1 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.972910D+00 + MO Center= 3.3D-02, 1.5D+00, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.955078 5 Li s 123 -0.946463 7 Li s + 73 -0.721839 5 Li s 131 0.721983 7 Li s + 46 -0.637391 3 H pz 44 0.627438 3 H px + 153 -0.627300 8 H pz 151 0.615655 8 H px + 49 0.508354 3 H pz 47 -0.500717 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.002779D+00 + MO Center= 1.8D-02, 7.9D-01, 2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.352101 3 H s 149 1.321895 8 H s + 32 0.990856 2 H s 52 0.988568 4 H s + 127 0.947786 7 Li s 69 0.939966 5 Li s + 45 0.781348 3 H py 152 0.764411 8 H py + 43 -0.681056 3 H s 150 -0.663438 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.321442D+00 + MO Center= 1.7D-02, 3.8D-01, 1.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.716214 5 Li s 123 2.706873 7 Li s + 94 -1.404401 6 Li s 6 -1.322023 1 Li s + 60 -0.982561 5 Li s 118 -0.979906 7 Li s + 61 0.846358 5 Li s 119 0.844810 7 Li s + 89 0.611522 6 Li s 1 0.586848 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.356521D+00 + MO Center= -3.8D-02, -1.0D+00, -4.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.351552 1 Li s 94 -3.307132 6 Li s + 14 -1.799631 1 Li s 102 1.785566 6 Li s + 1 -1.175608 1 Li s 89 1.153860 6 Li s + 2 1.023440 1 Li s 90 -1.003820 6 Li s + 98 0.958193 6 Li s 10 -0.947156 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.388177D+00 + MO Center= 1.4D-02, 9.6D-01, 1.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.682353 5 Li s 123 -2.682770 7 Li s + 60 -1.119989 5 Li s 118 1.120520 7 Li s + 61 0.964258 5 Li s 119 -0.965270 7 Li s + 73 0.710828 5 Li s 131 -0.710511 7 Li s + 77 -0.662624 5 Li dxx 82 -0.665534 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.435076D+00 + MO Center= -6.9D-03, -5.4D-01, -3.8D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.253039 6 Li s 6 2.230623 1 Li s + 123 1.323982 7 Li s 65 1.309828 5 Li s + 89 -0.986389 6 Li s 1 -0.975428 1 Li s + 90 0.835013 6 Li s 2 0.824545 1 Li s + 106 -0.633285 6 Li dxx 111 -0.632913 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.949660D+00 + MO Center= 4.2D-02, 1.6D+00, 5.0D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.159513 3 H s 149 1.163819 8 H s + 102 -1.132507 6 Li s 14 1.100981 1 Li s + 43 0.829134 3 H s 150 -0.801415 8 H s + 154 -0.765828 8 H px 47 -0.760495 3 H px + 156 -0.753039 8 H pz 49 -0.747525 3 H pz alpha - beta orbital overlaps @@ -13319,27 +20890,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 25 - overlap 0.796 0.826 0.752 0.980 0.981 0.983 0.939 0.850 0.896 0.691 + overlap 0.796 0.829 0.754 0.980 0.981 0.983 0.938 0.847 0.898 0.704 alpha 21 22 23 24 25 26 27 28 29 30 beta 26 23 27 22 20 21 24 29 28 30 - overlap 0.592 0.880 0.838 0.795 0.689 0.849 0.698 0.850 0.916 0.941 + overlap 0.585 0.881 0.816 0.787 0.697 0.829 0.704 0.858 0.932 0.941 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 39 38 37 41 - overlap 0.978 0.833 0.977 0.666 0.650 0.990 0.885 0.931 0.970 0.923 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.979 0.852 0.979 0.937 0.892 0.709 0.701 0.908 0.868 0.936 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 47 46 48 52 49 - overlap 0.936 0.970 0.693 0.722 0.965 0.941 0.877 0.841 0.932 0.961 + beta 41 42 43 44 45 47 46 48 52 49 + overlap 0.902 0.971 0.878 0.914 0.965 0.942 0.877 0.840 0.932 0.960 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 54 53 55 56 58 57 59 60 - overlap 0.884 0.941 0.979 0.860 0.932 0.904 0.953 0.990 0.960 0.976 + overlap 0.880 0.941 0.979 0.857 0.932 0.904 0.954 0.990 0.960 0.976 alpha 61 62 63 64 65 66 67 68 69 70 @@ -13349,17 +20920,17 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 74 73 75 76 77 78 79 80 - overlap 0.992 0.982 0.966 0.926 0.951 0.989 0.989 0.829 0.838 0.985 + overlap 0.992 0.982 0.966 0.925 0.951 0.989 0.989 0.829 0.838 0.985 alpha 81 82 83 84 85 86 87 88 89 90 - beta 85 81 92 83 86 82 86 88 87 90 - overlap 0.687 0.773 0.568 0.991 0.705 0.907 0.704 0.988 0.755 0.816 + beta 85 81 92 83 84 82 86 88 87 90 + overlap 0.718 0.806 0.567 0.990 0.703 0.908 0.706 0.988 0.755 0.815 alpha 91 92 93 94 95 96 97 98 99 100 beta 89 91 93 96 95 94 97 98 99 100 - overlap 0.714 0.840 0.977 0.903 0.986 0.988 0.992 0.979 0.994 0.995 + overlap 0.712 0.841 0.977 0.903 0.986 0.988 0.992 0.979 0.994 0.995 alpha 101 102 103 104 105 106 107 108 109 110 @@ -13374,7 +20945,7 @@ task dft frequencies numerical alpha 121 122 123 124 125 126 127 128 129 130 beta 122 120 123 124 125 126 127 128 129 130 - overlap 0.939 0.904 0.966 0.981 0.971 0.935 0.960 0.912 0.905 0.971 + overlap 0.939 0.904 0.966 0.981 0.971 0.935 0.960 0.911 0.904 0.971 alpha 131 132 133 134 135 136 137 138 139 140 @@ -13399,13 +20970,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00380709 y = -0.06135679 z = -0.00443372 + x = -0.00380787 y = -0.06135838 z = -0.00443463 moments of inertia (a.u.) ------------------ - 275.576901068934 -1.139298284770 57.514590199007 - -1.139298284770 303.599992584450 -0.510739669225 - 57.514590199007 -0.510739669225 273.572998566907 + 275.575984979942 -1.139299517445 57.514287928465 + -1.139299517445 303.598237718778 -0.510782611771 + 57.514287928465 -0.510782611771 273.572045384646 Multipole analysis of the density --------------------------------- @@ -13414,16 +20985,16 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.005205 -0.013000 0.027803 -0.009599 - 1 0 1 0 0.677856 -0.896499 1.338058 0.236297 - 1 0 0 1 0.003774 -0.019054 0.033832 -0.011003 + 1 1 0 0 0.005202 -0.012996 0.027806 -0.009607 + 1 0 1 0 0.677840 -0.896502 1.338062 0.236280 + 1 0 0 1 0.003771 -0.019051 0.033835 -0.011013 - 2 2 0 0 -5.251955 -41.538494 -34.349351 70.635890 - 2 1 1 0 0.027668 -0.358160 -0.451536 0.837364 - 2 1 0 1 -2.475812 11.856798 15.125262 -29.457872 - 2 0 2 0 -9.087808 -41.984323 -34.864197 67.760712 - 2 0 1 1 -0.026500 -0.269246 -0.342612 0.585358 - 2 0 0 2 -5.152844 -41.944291 -34.852178 71.643624 + 2 2 0 0 -5.251890 -41.538198 -34.349197 70.635505 + 2 1 1 0 0.027668 -0.358160 -0.451538 0.837366 + 2 1 0 1 -2.475728 11.856791 15.125184 -29.457703 + 2 0 2 0 -9.087675 -41.984174 -34.864142 67.760641 + 2 0 1 1 -0.026496 -0.269254 -0.342622 0.585380 + 2 0 0 2 -5.152780 -41.944006 -34.852030 71.643256 Line search: step= 1.00 grad=-2.6D-03 hess= 3.1D-04 energy= -29.670967 mode=restrict @@ -13441,14 +21012,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.02918777 -1.07096632 -1.01868201 - 2 h 1.0000 -1.22863698 -1.15013468 1.19875779 - 3 h 1.0000 -0.37079747 1.70172326 -0.35562270 - 4 h 1.0000 1.18430392 -1.13782955 -1.25192518 - 5 li 3.0000 1.45406551 0.93405283 -1.44884631 - 6 li 3.0000 0.98770189 -1.14019722 0.96658522 - 7 li 3.0000 -1.42894248 0.91735783 1.48147255 - 8 h 1.0000 0.45623988 1.65618595 0.45722011 + 1 li 3.0000 -1.02918409 -1.07096827 -1.01867916 + 2 h 1.0000 -1.22864031 -1.15013753 1.19876127 + 3 h 1.0000 -0.37080241 1.70172960 -0.35562767 + 4 h 1.0000 1.18430680 -1.13783253 -1.25192898 + 5 li 3.0000 1.45406226 0.93405273 -1.44884540 + 6 li 3.0000 0.98769910 -1.14019569 0.96658232 + 7 li 3.0000 -1.42894153 0.91735839 1.48146919 + 8 h 1.0000 0.45624668 1.65618542 0.45722791 Atomic Mass ----------- @@ -13457,13 +21028,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9240170805 + Effective nuclear repulsion energy (a.u.) 19.9240167719 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0150785131 -0.0176002650 -0.0188625514 + -0.0150838099 -0.0176001293 -0.0188720181 NWChem DFT Module @@ -13497,9 +21068,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13523,7 +21094,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13535,66 +21106,66 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 206.2 - Time prior to 1st pass: 206.2 + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999955896120 + Grid integrated density: 14.999955897578 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6731262812 -4.96D+01 3.71D-03 1.59D-03 210.7 - 8.32D-04 1.46D-03 - Grid integrated density: 14.999956167560 + d= 0,ls=0.0,diis 1 -29.6731253045 -4.96D+01 3.70D-03 1.59D-03 15.6 + 8.31D-04 1.46D-03 + Grid integrated density: 14.999956169402 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6739005821 -7.74D-04 1.28D-03 4.52D-04 215.0 + d= 0,ls=0.0,diis 2 -29.6738995658 -7.74D-04 1.29D-03 4.52D-04 15.8 2.42D-04 3.89D-04 - Grid integrated density: 14.999955657547 + Grid integrated density: 14.999955658777 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6743552768 -4.55D-04 2.58D-04 5.29D-05 219.6 - 9.04D-05 4.16D-05 - Grid integrated density: 14.999955560806 + d= 0,ls=0.0,diis 3 -29.6743545588 -4.55D-04 2.56D-04 5.29D-05 16.1 + 9.05D-05 4.16D-05 + Grid integrated density: 14.999955562400 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6744238271 -6.86D-05 4.98D-05 1.15D-06 224.4 - 8.09D-06 6.77D-07 - Grid integrated density: 14.999955607480 + d= 0,ls=0.0,diis 4 -29.6744231294 -6.86D-05 5.61D-05 1.15D-06 16.3 + 8.03D-06 6.77D-07 + Grid integrated density: 14.999955608839 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6744248830 -1.06D-06 1.18D-05 8.54D-08 228.8 - 3.76D-06 6.39D-08 - Grid integrated density: 14.999955598674 + d= 0,ls=0.0,diis 5 -29.6744241779 -1.05D-06 8.49D-06 8.58D-08 16.5 + 3.74D-06 6.41D-08 + Grid integrated density: 14.999955600212 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6744249653 -8.22D-08 3.09D-06 2.12D-08 233.0 - 2.27D-06 1.37D-08 + d= 0,ls=0.0,diis 6 -29.6744242599 -8.20D-08 4.34D-06 2.14D-08 16.8 + 2.24D-06 1.37D-08 - Total DFT energy = -29.674424965284 - One electron energy = -78.378604416162 - Coulomb energy = 34.603204011941 - Exchange-Corr. energy = -5.823041641593 - Nuclear repulsion energy = 19.924017080530 + Total DFT energy = -29.674424259912 + One electron energy = -78.378603599895 + Coulomb energy = 34.603203432378 + Exchange-Corr. energy = -5.823040864251 + Nuclear repulsion energy = 19.924016771855 - Numeric. integr. density = 14.999955598674 + Numeric. integr. density = 14.999955600212 - Total iterative time = 26.8s + Total iterative time = 1.4s @@ -13606,946 +21177,1558 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587446 5 Li s 61 0.431840 5 Li s + 65 0.103848 5 Li s 83 -0.047085 5 Li dxx + 88 -0.047080 5 Li dzz 86 -0.046287 5 Li dyy + 131 0.035172 7 Li s 69 0.028260 5 Li s Vector 2 Occ=1.000000D+00 E=-1.788817D+00 MO Center= -1.4D+00, 9.2D-01, 1.5D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587436 7 Li s 119 0.431895 7 Li s + 123 0.103962 7 Li s 146 -0.046946 7 Li dzz + 141 -0.046674 7 Li dxx 144 -0.046198 7 Li dyy + 73 0.036415 5 Li s 127 0.027949 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.772670D+00 + Vector 3 Occ=1.000000D+00 E=-1.772671D+00 MO Center= -6.1D-01, -1.1D+00, -6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.523567 1 Li s 2 0.383663 1 Li s - 89 0.267217 6 Li s 90 0.196855 6 Li s + 1 0.523597 1 Li s 2 0.383685 1 Li s + 89 0.267158 6 Li s 90 0.196813 6 Li s + 6 0.095990 1 Li s 94 0.057549 6 Li s + 102 -0.057513 6 Li s 24 -0.045253 1 Li dxx + 29 -0.045212 1 Li dzz 27 -0.044078 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-1.772223D+00 + Vector 4 Occ=1.000000D+00 E=-1.772224D+00 MO Center= 5.7D-01, -1.1D+00, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.523928 6 Li s 90 0.382423 6 Li s - 1 -0.267902 1 Li s 2 -0.194525 1 Li s + 89 0.523958 6 Li s 90 0.382445 6 Li s + 1 -0.267843 1 Li s 2 -0.194482 1 Li s + 14 -0.101670 1 Li s 94 0.084373 6 Li s + 102 0.084047 6 Li s 112 -0.050860 6 Li dxx + 117 -0.050584 6 Li dzz 115 -0.045306 6 Li dyy - Vector 5 Occ=1.000000D+00 E=-4.126148D-01 + Vector 5 Occ=1.000000D+00 E=-4.126128D-01 MO Center= 3.9D-02, 1.5D+00, 4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.227264 3 H s 148 0.227187 8 H s - 42 0.177406 3 H s 149 0.178278 8 H s + 41 0.227263 3 H s 148 0.227186 8 H s + 42 0.177405 3 H s 149 0.178277 8 H s + 40 0.147003 3 H s 147 0.146959 8 H s + 65 0.116028 5 Li s 123 0.116017 7 Li s + 69 0.113954 5 Li s 127 0.114145 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.867743D-01 + Vector 6 Occ=1.000000D+00 E=-2.867744D-01 MO Center= -1.8D-02, -9.1D-01, -2.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.212965 2 H s 52 0.213289 4 H s - 6 0.203691 1 Li s 94 0.203209 6 Li s - 31 0.169223 2 H s 51 0.169435 4 H s + 32 0.212959 2 H s 52 0.213284 4 H s + 6 0.203683 1 Li s 94 0.203202 6 Li s + 31 0.169224 2 H s 51 0.169436 4 H s + 30 0.112595 2 H s 50 0.112721 4 H s + 65 0.099661 5 Li s 123 0.099626 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.652246D-01 + Vector 7 Occ=1.000000D+00 E=-2.652249D-01 MO Center= -2.0D-02, -9.7D-01, -2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.234395 2 H s 52 -0.234235 4 H s + 32 0.234402 2 H s 52 -0.234241 4 H s 31 0.190296 2 H s 51 -0.190103 4 H s - 65 -0.155057 5 Li s 123 0.155176 7 Li s + 65 -0.155054 5 Li s 123 0.155173 7 Li s + 30 0.124203 2 H s 50 -0.124075 4 H s + 9 0.067638 1 Li pz 97 0.067672 6 Li pz - Vector 8 Occ=1.000000D+00 E=-2.023006D-01 + Vector 8 Occ=1.000000D+00 E=-2.023015D-01 MO Center= 2.1D-02, 1.1D+00, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.461580 1 Li s 102 -0.453035 6 Li s - 149 -0.384000 8 H s 42 0.379295 3 H s - 150 -0.326836 8 H s 43 0.323633 3 H s - 10 0.181178 1 Li s 98 -0.179130 6 Li s - 41 0.156745 3 H s 148 -0.157352 8 H s + 14 0.458080 1 Li s 102 -0.449401 6 Li s + 149 -0.384001 8 H s 42 0.379299 3 H s + 150 -0.326803 8 H s 43 0.323603 3 H s + 10 0.181117 1 Li s 98 -0.179063 6 Li s + 41 0.156747 3 H s 148 -0.157355 8 H s - Vector 9 Occ=0.000000D+00 E=-1.448075D-01 + Vector 9 Occ=0.000000D+00 E=-1.448067D-01 MO Center= 1.3D-01, 1.5D+00, -6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.222675 1 Li s 69 0.205231 5 Li s - 65 0.199675 5 Li s 127 0.188232 7 Li s - 98 0.185276 6 Li s 123 0.185872 7 Li s - 71 0.159114 5 Li py + 10 0.223086 1 Li s 69 0.204829 5 Li s + 65 0.199701 5 Li s 127 0.187838 7 Li s + 98 0.185622 6 Li s 123 0.185894 7 Li s + 71 0.159288 5 Li py 129 0.148549 7 Li py + 70 0.131829 5 Li px 130 0.127782 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.427544D-01 + Vector 10 Occ=0.000000D+00 E=-1.427537D-01 MO Center= -6.8D-02, 1.9D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.331799 7 Li s 69 0.321450 5 Li s - 73 0.289742 5 Li s 131 -0.290931 7 Li s - 123 -0.265143 7 Li s 65 0.256269 5 Li s - 129 -0.195629 7 Li py 71 0.189000 5 Li py + 127 -0.331503 7 Li s 69 0.321175 5 Li s + 73 0.295325 5 Li s 131 -0.296660 7 Li s + 123 -0.265164 7 Li s 65 0.256286 5 Li s + 129 -0.195808 7 Li py 71 0.189168 5 Li py + 130 -0.141762 7 Li pz 70 0.132119 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.218384D-01 + Vector 11 Occ=0.000000D+00 E=-1.218369D-01 MO Center= -2.4D-01, 3.2D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.304955 1 Li s 73 -1.080043 5 Li s - 131 -1.084556 7 Li s 102 0.943182 6 Li s - 98 0.818463 6 Li s 10 0.807502 1 Li s - 33 -0.516644 2 H s 53 -0.517616 4 H s - 69 -0.292122 5 Li s 127 -0.293261 7 Li s + 14 1.312929 1 Li s 73 -1.084876 5 Li s + 131 -1.089365 7 Li s 102 0.945215 6 Li s + 98 0.817708 6 Li s 10 0.807091 1 Li s + 33 -0.516401 2 H s 53 -0.517370 4 H s + 69 -0.291909 5 Li s 127 -0.293052 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.180791D-01 + Vector 12 Occ=0.000000D+00 E=-1.180782D-01 MO Center= 1.8D-01, -1.2D+00, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.432735 6 Li s 14 -2.197231 1 Li s - 150 -0.630342 8 H s 43 0.591145 3 H s - 149 -0.359907 8 H s 42 0.324282 3 H s - 11 0.238253 1 Li px 12 0.238117 1 Li py - 15 -0.237549 1 Li px 103 -0.238678 6 Li px + 102 2.459143 6 Li s 14 -2.222394 1 Li s + 150 -0.629971 8 H s 43 0.590746 3 H s + 149 -0.359954 8 H s 42 0.324360 3 H s + 103 -0.242244 6 Li px 15 -0.240948 1 Li px + 11 0.238477 1 Li px 12 0.238522 1 Li py - Vector 13 Occ=0.000000D+00 E=-1.173676D-01 + Vector 13 Occ=0.000000D+00 E=-1.173643D-01 MO Center= -1.3D-02, -2.7D+00, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.490568 6 Li py 12 0.478796 1 Li py - 102 -0.320816 6 Li s 69 -0.254499 5 Li s - 127 -0.255633 7 Li s 14 -0.205091 1 Li s - 65 0.162752 5 Li s 123 0.162996 7 Li s - 43 -0.154857 3 H s + 100 0.491666 6 Li py 12 0.479938 1 Li py + 102 -0.341520 6 Li s 69 -0.256793 5 Li s + 127 -0.257934 7 Li s 14 -0.223895 1 Li s + 65 0.162755 5 Li s 123 0.163000 7 Li s + 43 -0.154075 3 H s 73 0.149272 5 Li s - Vector 14 Occ=0.000000D+00 E=-1.132533D-01 - MO Center= -2.7D-04, 2.9D-01, -1.6D-03, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-1.132500D-01 + MO Center= -2.8D-04, 2.9D-01, -1.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.240777 5 Li px 128 -0.241233 7 Li px - 72 0.237780 5 Li pz 130 -0.236263 7 Li pz - 66 0.177754 5 Li px 124 -0.176497 7 Li px - 126 -0.175025 7 Li pz 68 0.173934 5 Li pz + 70 0.240968 5 Li px 128 -0.241413 7 Li px + 72 0.237962 5 Li pz 130 -0.236453 7 Li pz + 66 0.177728 5 Li px 124 -0.176473 7 Li px + 126 -0.174998 7 Li pz 68 0.173908 5 Li pz + 13 0.138422 1 Li pz 101 -0.137294 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.428288D-02 - MO Center= 6.8D-02, 2.2D+00, 3.8D-02, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.425512D-02 + MO Center= 6.7D-02, 2.2D+00, 3.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.105880 7 Li s 73 -2.086000 5 Li s - 14 2.042165 1 Li s 102 1.964391 6 Li s - 43 0.678601 3 H s 150 0.610431 8 H s - 72 -0.536852 5 Li pz 53 -0.522819 4 H s - 128 -0.521162 7 Li px 33 -0.518332 2 H s + 131 -2.127453 7 Li s 73 -2.107149 5 Li s + 14 2.063001 1 Li s 102 1.986816 6 Li s + 43 0.682435 3 H s 150 0.614069 8 H s + 72 -0.538576 5 Li pz 53 -0.525609 4 H s + 33 -0.521091 2 H s 128 -0.522815 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.033375D-02 - MO Center= -3.3D-02, -6.3D-01, -1.1D-03, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-9.031081D-02 + MO Center= -3.3D-02, -6.3D-01, -9.3D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.108226 5 Li s 131 -2.083529 7 Li s - 69 -1.127243 5 Li s 127 1.132379 7 Li s - 72 -0.538297 5 Li pz 128 0.534519 7 Li px - 130 -0.529451 7 Li pz 70 0.517295 5 Li px - 33 0.436139 2 H s 53 -0.430542 4 H s + 73 2.191077 5 Li s 131 -2.166842 7 Li s + 69 -1.130636 5 Li s 127 1.135712 7 Li s + 72 -0.538899 5 Li pz 128 0.535103 7 Li px + 130 -0.530005 7 Li pz 70 0.517846 5 Li px + 33 0.438221 2 H s 53 -0.432565 4 H s - Vector 17 Occ=0.000000D+00 E=-8.395173D-02 - MO Center= 4.0D-03, 1.8D+00, 1.2D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-8.390646D-02 + MO Center= 3.8D-03, 1.8D+00, 1.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.759849 6 Li s 14 6.660116 1 Li s - 10 -2.651129 1 Li s 98 2.660663 6 Li s - 104 -0.983091 6 Li py 15 0.901584 1 Li px - 16 0.902249 1 Li py 17 0.893398 1 Li pz - 103 0.876214 6 Li px 105 0.856587 6 Li pz + 102 -6.766647 6 Li s 14 6.661551 1 Li s + 10 -2.656156 1 Li s 98 2.666014 6 Li s + 104 -0.980273 6 Li py 15 0.896928 1 Li px + 16 0.899205 1 Li py 17 0.888756 1 Li pz + 103 0.872124 6 Li px 105 0.852558 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.415608D-02 - MO Center= 8.9D-03, 5.0D-01, 6.5D-03, r^2= 4.3D+01 + Vector 18 Occ=0.000000D+00 E=-7.410023D-02 + MO Center= 8.4D-03, 5.0D-01, 5.8D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.485545 5 Li s 131 2.461495 7 Li s - 14 -1.669905 1 Li s 102 -1.620886 6 Li s - 10 -1.513694 1 Li s 98 -1.484716 6 Li s - 33 0.706750 2 H s 53 0.701137 4 H s - 75 -0.627153 5 Li py 133 -0.622479 7 Li py + 73 2.501617 5 Li s 131 2.476990 7 Li s + 14 -1.701429 1 Li s 102 -1.616268 6 Li s + 10 -1.514981 1 Li s 98 -1.484377 6 Li s + 33 0.713813 2 H s 53 0.708067 4 H s + 75 -0.631096 5 Li py 133 -0.626314 7 Li py - Vector 19 Occ=0.000000D+00 E=-7.101744D-02 - MO Center= 2.7D-03, -4.7D-01, -1.5D-02, r^2= 3.1D+01 + Vector 19 Occ=0.000000D+00 E=-7.093722D-02 + MO Center= 2.4D-03, -4.7D-01, -1.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.844346 5 Li s 131 -1.828840 7 Li s - 33 1.063160 2 H s 53 -1.063248 4 H s - 69 0.747204 5 Li s 72 0.743445 5 Li pz - 130 0.744494 7 Li pz 70 -0.737746 5 Li px - 127 -0.733026 7 Li s 128 -0.728076 7 Li px + 73 1.879127 5 Li s 131 -1.865768 7 Li s + 33 1.078069 2 H s 53 -1.078343 4 H s + 69 0.750767 5 Li s 72 0.749315 5 Li pz + 130 0.750514 7 Li pz 70 -0.743748 5 Li px + 127 -0.736300 7 Li s 128 -0.733866 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.775692D-02 - MO Center= -3.8D-02, -2.0D+00, -4.9D-02, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.765418D-02 + MO Center= -4.1D-02, -2.0D+00, -5.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.962502 1 Li s 102 -3.937591 6 Li s - 10 -2.088365 1 Li s 98 2.077035 6 Li s - 43 1.961089 3 H s 150 -1.932707 8 H s - 100 1.023525 6 Li py 12 -0.962487 1 Li py - 13 -0.580600 1 Li pz 11 -0.577437 1 Li px + 14 4.670872 1 Li s 102 -4.649846 6 Li s + 10 -2.084671 1 Li s 98 2.078576 6 Li s + 43 1.987352 3 H s 150 -1.961271 8 H s + 100 1.032045 6 Li py 12 -0.970494 1 Li py + 13 -0.580684 1 Li pz 11 -0.577355 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.497976D-02 - MO Center= -1.8D-02, -2.5D-01, -5.6D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.473582D-02 + MO Center= -1.4D-02, -2.7D-01, -5.7D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.586657 1 Li s 102 1.294329 6 Li s - 98 1.230505 6 Li s 33 -1.200070 2 H s - 53 -1.193669 4 H s 10 1.001438 1 Li s - 131 -1.005285 7 Li s 73 -0.949631 5 Li s - 150 -0.624032 8 H s 99 -0.588594 6 Li px + 14 1.644752 1 Li s 98 1.259031 6 Li s + 102 1.241198 6 Li s 33 -1.230100 2 H s + 53 -1.221660 4 H s 10 1.040152 1 Li s + 131 -1.011321 7 Li s 73 -0.944795 5 Li s + 150 -0.622848 8 H s 99 -0.605958 6 Li px - Vector 22 Occ=0.000000D+00 E=-6.406498D-02 - MO Center= 1.4D-02, 3.1D+00, 6.0D-02, r^2= 3.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.387997D-02 + MO Center= 1.2D-02, 3.1D+00, 6.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.822668 7 Li s 73 2.757810 5 Li s - 69 -1.530781 5 Li s 127 1.514576 7 Li s - 71 1.173655 5 Li py 129 -1.168233 7 Li py - 53 0.779221 4 H s 133 -0.778254 7 Li py - 75 0.774192 5 Li py 33 -0.759964 2 H s + 131 -3.277547 7 Li s 73 3.212314 5 Li s + 69 -1.576765 5 Li s 127 1.560336 7 Li s + 71 1.200175 5 Li py 129 -1.194785 7 Li py + 53 0.812579 4 H s 76 0.794487 5 Li pz + 33 -0.790057 2 H s 132 -0.785357 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.136502D-02 - MO Center= -7.6D-02, -7.2D-02, -4.3D-02, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.115950D-02 + MO Center= -1.1D-01, -8.0D-02, -7.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.519370 5 Li s 131 -9.491104 7 Li s - 14 9.204111 1 Li s 102 9.163676 6 Li s - 10 2.857730 1 Li s 98 2.831809 6 Li s - 127 -2.551525 7 Li s 69 -2.537757 5 Li s - 75 1.644653 5 Li py 16 1.627098 1 Li py + 73 -9.235694 5 Li s 131 -9.202052 7 Li s + 14 8.901429 1 Li s 102 8.900925 6 Li s + 10 2.881891 1 Li s 98 2.856098 6 Li s + 127 -2.628029 7 Li s 69 -2.612674 5 Li s + 16 1.603635 1 Li py 75 1.590084 5 Li py - Vector 24 Occ=0.000000D+00 E=-6.109640D-02 - MO Center= 6.4D-02, 1.8D+00, -1.6D-02, r^2= 4.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.092691D-02 + MO Center= 7.0D-02, 1.7D+00, -2.9D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.400404 5 Li px 132 -1.334298 7 Li px - 76 1.326958 5 Li pz 134 -1.283482 7 Li pz - 17 -0.972645 1 Li pz 103 -0.950563 6 Li px - 15 0.909404 1 Li px 105 0.912359 6 Li pz - 13 -0.756696 1 Li pz 99 -0.739561 6 Li px + 74 1.396317 5 Li px 76 1.317545 5 Li pz + 132 -1.320135 7 Li px 134 -1.262801 7 Li pz + 17 -0.996978 1 Li pz 103 -0.974932 6 Li px + 15 0.923215 1 Li px 105 0.927162 6 Li pz + 13 -0.796430 1 Li pz 99 -0.778223 6 Li px - Vector 25 Occ=0.000000D+00 E=-6.075488D-02 - MO Center= 3.3D-02, -2.3D-01, 1.3D-01, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-6.064164D-02 + MO Center= 5.9D-02, -2.3D-01, 1.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.411997 6 Li py 16 2.374282 1 Li py - 12 1.261053 1 Li py 100 -1.257590 6 Li py - 132 1.215703 7 Li px 105 -1.165224 6 Li pz - 103 -1.151425 6 Li px 76 1.139372 5 Li pz - 134 1.105431 7 Li pz 15 -1.095093 1 Li px + 104 -2.371205 6 Li py 16 2.300179 1 Li py + 100 -1.285415 6 Li py 12 1.270693 1 Li py + 132 1.208924 7 Li px 105 -1.147255 6 Li pz + 76 1.118661 5 Li pz 103 -1.119426 6 Li px + 15 -1.075670 1 Li px 134 1.069284 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.994864D-02 - MO Center= -2.9D-02, -2.0D+00, -4.4D-02, r^2= 4.4D+01 + Vector 26 Occ=0.000000D+00 E=-5.975177D-02 + MO Center= -2.7D-02, -2.0D+00, -4.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.752594 6 Li pz 15 1.723103 1 Li px - 17 -1.731604 1 Li pz 103 -1.704621 6 Li px - 101 0.913560 6 Li pz 11 0.904101 1 Li px - 13 -0.905736 1 Li pz 99 -0.885981 6 Li px - 128 -0.538839 7 Li px 132 -0.539183 7 Li px + 105 1.676844 6 Li pz 17 -1.658620 1 Li pz + 15 1.649306 1 Li px 103 -1.632567 6 Li px + 101 0.903496 6 Li pz 11 0.894106 1 Li px + 13 -0.896195 1 Li pz 99 -0.877232 6 Li px + 128 -0.522548 7 Li px 130 -0.516130 7 Li pz - Vector 27 Occ=0.000000D+00 E=-5.482278D-02 - MO Center= -1.1D-02, -2.9D+00, -2.9D-02, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.426293D-02 + MO Center= -1.7D-02, -2.7D+00, -3.5D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.348128 1 Li s 102 2.114137 6 Li s - 73 -2.087437 5 Li s 131 -2.059977 7 Li s - 98 -1.046675 6 Li s 10 -0.985679 1 Li s - 127 0.725842 7 Li s 69 0.714207 5 Li s - 53 0.570767 4 H s 33 0.565517 2 H s + 14 3.827173 1 Li s 102 3.737450 6 Li s + 73 -3.610034 5 Li s 131 -3.581872 7 Li s + 98 -1.110272 6 Li s 10 -1.047727 1 Li s + 127 0.761949 7 Li s 69 0.749027 5 Li s + 75 0.629679 5 Li py 133 0.622831 7 Li py - Vector 28 Occ=0.000000D+00 E=-4.968744D-02 - MO Center= 1.2D-02, -3.6D-01, 1.2D-02, r^2= 4.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.934763D-02 + MO Center= 1.1D-02, -3.6D-01, 1.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.752251 5 Li s 131 -15.792824 7 Li s - 69 4.032955 5 Li s 127 -4.043400 7 Li s - 105 1.977657 6 Li pz 103 -1.955130 6 Li px - 17 1.927103 1 Li pz 33 1.932188 2 H s - 53 -1.925755 4 H s 15 -1.909788 1 Li px + 73 15.966334 5 Li s 131 -16.009207 7 Li s + 69 4.075291 5 Li s 127 -4.085498 7 Li s + 105 1.964831 6 Li pz 103 -1.941414 6 Li px + 17 1.916377 1 Li pz 15 -1.897522 1 Li px + 33 1.902208 2 H s 53 -1.895919 4 H s - Vector 29 Occ=0.000000D+00 E=-4.655017D-02 - MO Center= 1.6D-02, -3.8D-01, 1.2D-02, r^2= 4.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.607707D-02 + MO Center= 1.1D-02, -3.5D-01, 7.4D-03, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.540766 1 Li s 102 18.559514 6 Li s - 131 -17.996719 7 Li s 73 -17.877563 5 Li s - 104 4.197631 6 Li py 16 3.997856 1 Li py - 98 2.988109 6 Li s 10 2.971650 1 Li s - 127 -2.338282 7 Li s 69 -2.319879 5 Li s + 14 18.166984 1 Li s 102 17.811921 6 Li s + 131 -17.439928 7 Li s 73 -17.328126 5 Li s + 104 4.057632 6 Li py 16 3.907440 1 Li py + 10 3.112430 1 Li s 98 3.115595 6 Li s + 127 -2.365510 7 Li s 33 -2.340760 2 H s - Vector 30 Occ=0.000000D+00 E=-4.337812D-02 - MO Center= -9.5D-02, -1.3D+00, -1.0D-01, r^2= 6.1D+01 + Vector 30 Occ=0.000000D+00 E=-4.254078D-02 + MO Center= -8.5D-02, -9.3D-01, -9.3D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.382406 1 Li s 102 -5.868475 6 Li s - 150 -2.837538 8 H s 43 2.686487 3 H s - 15 1.652553 1 Li px 16 1.653655 1 Li py - 17 1.646157 1 Li pz 103 1.455039 6 Li px - 104 -1.446102 6 Li py 105 1.426434 6 Li pz + 150 -2.826362 8 H s 14 2.779808 1 Li s + 43 2.681134 3 H s 102 -1.376573 6 Li s + 16 1.265973 1 Li py 15 1.067271 1 Li px + 17 1.066861 1 Li pz 104 -1.047465 6 Li py + 103 0.894778 6 Li px 105 0.876261 6 Li pz - Vector 31 Occ=0.000000D+00 E=-4.138401D-02 - MO Center= 1.1D-01, 1.1D+00, 1.5D-02, r^2= 7.5D+01 + Vector 31 Occ=0.000000D+00 E=-4.070354D-02 + MO Center= 1.1D-01, 1.2D+00, 3.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.574373 6 Li s 131 -16.479685 7 Li s - 14 16.385911 1 Li s 73 -16.249579 5 Li s - 75 3.385740 5 Li py 133 3.368044 7 Li py - 104 2.737381 6 Li py 16 2.578745 1 Li py - 134 1.498402 7 Li pz 15 1.415920 1 Li px + 14 15.817098 1 Li s 102 15.633267 6 Li s + 131 -15.689932 7 Li s 73 -15.531691 5 Li s + 75 3.250680 5 Li py 133 3.230061 7 Li py + 104 2.606309 6 Li py 16 2.480819 1 Li py + 134 1.397445 7 Li pz 15 1.363909 1 Li px - Vector 32 Occ=0.000000D+00 E=-4.007695D-02 - MO Center= -6.4D-02, -7.3D-01, 2.4D-02, r^2= 8.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.921964D-02 + MO Center= -5.6D-02, -7.6D-01, 1.5D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.891268 5 Li s 131 -17.614613 7 Li s - 76 3.704948 5 Li pz 134 3.714928 7 Li pz - 74 -3.680665 5 Li px 132 -3.624801 7 Li px - 15 -1.032261 1 Li px 17 1.012765 1 Li pz - 105 1.014919 6 Li pz 103 -0.986346 6 Li px + 73 15.975423 5 Li s 131 -15.754019 7 Li s + 76 3.431588 5 Li pz 134 3.433353 7 Li pz + 74 -3.400253 5 Li px 132 -3.359901 7 Li px + 33 1.038415 2 H s 53 -1.026980 4 H s + 15 -0.850085 1 Li px 17 0.832360 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.498278D-02 - MO Center= 2.2D-02, 9.0D-01, 2.5D-02, r^2= 9.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.381835D-02 + MO Center= -5.8D-04, 6.6D-01, 1.8D-03, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 60.594427 1 Li s 102 -60.875685 6 Li s - 15 7.808939 1 Li px 17 7.713034 1 Li pz - 103 7.673936 6 Li px 105 7.533058 6 Li pz - 104 -5.192485 6 Li py 16 4.610443 1 Li py - 132 2.842882 7 Li px 74 2.811690 5 Li px + 102 -57.472812 6 Li s 14 57.147626 1 Li s + 15 7.472129 1 Li px 17 7.380523 1 Li pz + 103 7.343689 6 Li px 105 7.211989 6 Li pz + 104 -4.850545 6 Li py 16 4.288325 1 Li py + 98 3.217526 6 Li s 10 -3.169538 1 Li s - Vector 34 Occ=0.000000D+00 E=-2.997041D-02 - MO Center= 4.6D-02, 2.8D+00, 6.0D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.864404D-02 + MO Center= 5.9D-02, 2.7D+00, 6.3D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.484909 1 Li s 102 23.499458 6 Li s - 73 -23.076369 5 Li s 131 -23.103772 7 Li s - 75 4.371284 5 Li py 133 4.339151 7 Li py - 134 3.705335 7 Li pz 74 3.630320 5 Li px - 76 -3.493441 5 Li pz 16 3.455982 1 Li py + 14 23.388525 1 Li s 102 23.121292 6 Li s + 73 -22.872122 5 Li s 131 -22.834363 7 Li s + 75 4.370656 5 Li py 133 4.328122 7 Li py + 134 3.671761 7 Li pz 74 3.606530 5 Li px + 76 -3.453290 5 Li pz 16 3.398626 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.683425D-02 - MO Center= 4.5D-02, 2.9D+00, 6.3D-02, r^2= 8.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.514134D-02 + MO Center= 4.4D-02, 2.9D+00, 6.8D-02, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 38.929559 5 Li s 131 -39.102522 7 Li s - 75 -7.519350 5 Li py 133 7.495230 7 Li py - 134 4.938589 7 Li pz 74 -4.818829 5 Li px - 17 4.776390 1 Li pz 105 4.757665 6 Li pz - 15 -4.682145 1 Li px 103 -4.697705 6 Li px + 131 -39.381134 7 Li s 73 39.183759 5 Li s + 75 -7.491158 5 Li py 133 7.471162 7 Li py + 134 5.026733 7 Li pz 74 -4.905480 5 Li px + 17 4.798399 1 Li pz 105 4.756571 6 Li pz + 15 -4.695703 1 Li px 76 4.669532 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.482872D-02 - MO Center= -1.0D-01, -1.1D+00, -1.3D-01, r^2= 7.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.402508D-02 + MO Center= -8.4D-02, -1.1D+00, -1.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.251817 1 Li s 102 -21.961785 6 Li s - 17 5.989427 1 Li pz 103 5.975039 6 Li px - 15 5.837321 1 Li px 105 5.610094 6 Li pz - 104 4.438996 6 Li py 16 -4.411081 1 Li py - 76 -2.302410 5 Li pz 132 -2.131035 7 Li px + 14 22.405655 1 Li s 102 -20.551303 6 Li s + 103 5.755525 6 Li px 17 5.702608 1 Li pz + 15 5.643221 1 Li px 105 5.476568 6 Li pz + 16 -4.589997 1 Li py 104 4.541636 6 Li py + 76 -2.319974 5 Li pz 132 -2.203331 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.458081D-02 - MO Center= -2.2D-02, 2.3D-02, 1.1D-02, r^2= 7.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.364290D-02 + MO Center= -1.7D-02, 4.1D-02, 9.6D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.071740 6 Li pz 15 5.010613 1 Li px - 17 -4.739444 1 Li pz 103 -4.718492 6 Li px - 132 -3.638041 7 Li px 134 -3.492311 7 Li pz - 74 3.453625 5 Li px 76 3.411471 5 Li pz - 101 -1.113903 6 Li pz 11 -1.102891 1 Li px + 105 5.038623 6 Li pz 15 4.929270 1 Li px + 17 -4.795924 1 Li pz 103 -4.775485 6 Li px + 132 -3.620166 7 Li px 134 -3.484682 7 Li pz + 74 3.458384 5 Li px 76 3.449744 5 Li pz + 101 -1.084279 6 Li pz 11 -1.065413 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.437030D-02 - MO Center= 7.5D-02, -1.8D+00, -4.0D-02, r^2= 7.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.315149D-02 + MO Center= 3.5D-01, -1.5D+00, -4.3D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.485808 6 Li s 73 -28.169615 5 Li s - 131 -27.625184 7 Li s 14 27.389034 1 Li s - 16 5.476495 1 Li py 104 5.372087 6 Li py - 75 3.847552 5 Li py 133 3.821404 7 Li py - 103 -3.726163 6 Li px 105 -3.639500 6 Li pz + 73 16.007649 5 Li s 131 -5.512511 7 Li s + 14 -5.324253 1 Li s 102 -5.190986 6 Li s + 69 4.542692 5 Li s 76 4.051232 5 Li pz + 74 -4.024201 5 Li px 127 -3.223086 7 Li s + 132 -2.899757 7 Li px 134 2.872935 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.397671D-02 - MO Center= -8.8D-02, -1.6D+00, 2.2D-02, r^2= 6.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.309866D-02 + MO Center= -3.9D-01, -1.7D+00, 3.9D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 11.322182 7 Li s 73 -9.900552 5 Li s - 127 4.025549 7 Li s 69 -3.901903 5 Li s - 134 -3.580974 7 Li pz 132 3.524439 7 Li px - 76 -3.427029 5 Li pz 74 3.355059 5 Li px - 101 -1.900672 6 Li pz 11 1.866895 1 Li px + 131 -29.993417 7 Li s 102 28.102348 6 Li s + 14 27.949412 1 Li s 73 -25.947056 5 Li s + 16 5.414098 1 Li py 104 5.356437 6 Li py + 127 -4.206230 7 Li s 75 3.988197 5 Li py + 134 3.920534 7 Li pz 15 3.853944 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.762144D-02 - MO Center= 3.3D-03, -4.6D-01, 4.9D-04, r^2= 5.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.703135D-02 + MO Center= 4.7D-03, -5.3D-01, 1.4D-03, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -89.128090 6 Li s 14 88.469117 1 Li s - 98 -16.801124 6 Li s 10 16.294272 1 Li s - 15 11.287372 1 Li px 17 11.141393 1 Li pz - 103 11.156364 6 Li px 105 10.953184 6 Li pz - 104 -7.221797 6 Li py 16 6.377110 1 Li py + 102 -91.644108 6 Li s 14 90.788815 1 Li s + 98 -16.644006 6 Li s 10 16.557212 1 Li s + 15 11.610869 1 Li px 17 11.460870 1 Li pz + 103 11.475055 6 Li px 105 11.264042 6 Li pz + 104 -7.468511 6 Li py 16 6.510865 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.740451D-02 - MO Center= -4.2D-02, -2.5D+00, -6.1D-02, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.643131D-02 + MO Center= -4.0D-02, -2.7D+00, -5.9D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.693724 5 Li s 127 8.719252 7 Li s - 10 -7.345276 1 Li s 98 -6.496260 6 Li s - 14 -3.756057 1 Li s 12 -3.559375 1 Li py - 100 -3.518535 6 Li py 130 -2.411392 7 Li pz - 70 -2.363781 5 Li px 72 2.257941 5 Li pz + 69 8.366351 5 Li s 127 8.388969 7 Li s + 98 -6.912628 6 Li s 10 -6.765208 1 Li s + 100 -3.484384 6 Li py 12 -3.387317 1 Li py + 130 -2.301071 7 Li pz 70 -2.255116 5 Li px + 72 2.244277 5 Li pz 128 2.217898 7 Li px - Vector 42 Occ=0.000000D+00 E=-5.638640D-03 - MO Center= -5.9D-03, -2.0D-01, -7.8D-03, r^2= 5.3D+01 + Vector 42 Occ=0.000000D+00 E=-5.320740D-03 + MO Center= -6.1D-03, -2.2D-01, -8.3D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.008448 1 Li pz 105 1.010968 6 Li pz - 15 0.999343 1 Li px 103 -0.992612 6 Li px - 128 -0.794393 7 Li px 13 0.790097 1 Li pz - 72 0.780391 5 Li pz 101 -0.781552 6 Li pz - 70 0.776294 5 Li px 11 -0.771785 1 Li px + 17 -1.033037 1 Li pz 105 1.036631 6 Li pz + 15 1.024733 1 Li px 103 -1.016606 6 Li px + 13 0.791699 1 Li pz 128 -0.792239 7 Li px + 101 -0.783097 6 Li pz 72 0.778211 5 Li pz + 11 -0.773074 1 Li px 70 0.773412 5 Li px - Vector 43 Occ=0.000000D+00 E= 5.907853D-04 - MO Center= 6.0D-02, 6.2D-01, 6.4D-02, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 8.735426D-04 + MO Center= 4.6D-02, 6.0D-01, 5.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.679126 1 Li s 102 -11.672423 6 Li s - 10 7.741434 1 Li s 98 -7.720482 6 Li s - 150 -4.929473 8 H s 43 4.686085 3 H s - 11 2.783219 1 Li px 13 2.764463 1 Li pz - 99 2.766362 6 Li px 101 2.739262 6 Li pz + 14 10.567188 1 Li s 102 -10.466005 6 Li s + 10 7.573223 1 Li s 98 -7.517064 6 Li s + 150 -4.956566 8 H s 43 4.726706 3 H s + 11 2.732555 1 Li px 13 2.714852 1 Li pz + 99 2.703739 6 Li px 101 2.678426 6 Li pz - Vector 44 Occ=0.000000D+00 E= 1.657468D-03 - MO Center= 2.9D-02, 1.1D+00, -2.2D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.003666D-03 + MO Center= 4.9D-02, 1.1D+00, -8.6D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.679544 5 Li s 14 -4.232062 1 Li s - 131 3.936675 7 Li s 102 -3.819995 6 Li s - 69 3.065612 5 Li s 127 3.006402 7 Li s - 10 -2.659230 1 Li s 98 -2.515778 6 Li s - 71 -2.039571 5 Li py 129 -1.979347 7 Li py + 73 4.304659 5 Li s 14 -3.712387 1 Li s + 102 -3.446754 6 Li s 131 3.428395 7 Li s + 69 3.028523 5 Li s 127 2.964227 7 Li s + 10 -2.564475 1 Li s 98 -2.541540 6 Li s + 71 -2.021275 5 Li py 129 -1.951610 7 Li py - Vector 45 Occ=0.000000D+00 E= 2.347669D-03 - MO Center= -1.8D-02, 1.9D-03, 1.0D-02, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 2.554524D-03 + MO Center= -2.2D-02, -1.1D-02, 1.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.307109 7 Li s 73 18.099033 5 Li s - 53 3.791256 4 H s 33 -3.736535 2 H s - 134 2.807919 7 Li pz 74 -2.763203 5 Li px - 76 2.733814 5 Li pz 132 -2.730508 7 Li px - 15 -1.396781 1 Li px 17 1.386819 1 Li pz + 131 -18.161510 7 Li s 73 17.939826 5 Li s + 53 3.795544 4 H s 33 -3.731125 2 H s + 134 2.776314 7 Li pz 74 -2.732970 5 Li px + 76 2.702979 5 Li pz 132 -2.699808 7 Li px + 15 -1.393784 1 Li px 17 1.380732 1 Li pz - Vector 46 Occ=0.000000D+00 E= 6.345238D-03 - MO Center= 9.3D-03, 9.3D-01, 2.1D-02, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 6.669755D-03 + MO Center= 8.9D-03, 9.2D-01, 2.1D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.665255 7 Li s 73 6.568114 5 Li s - 127 -5.071267 7 Li s 69 5.006363 5 Li s - 130 2.686339 7 Li pz 72 2.647331 5 Li pz - 70 -2.625420 5 Li px 128 -2.618190 7 Li px - 133 2.407678 7 Li py 75 -2.395600 5 Li py + 131 -6.373497 7 Li s 73 6.279354 5 Li s + 127 -5.029676 7 Li s 69 4.966733 5 Li s + 130 2.670916 7 Li pz 72 2.632301 5 Li pz + 70 -2.610558 5 Li px 128 -2.603134 7 Li px + 133 2.409140 7 Li py 75 -2.396457 5 Li py - Vector 47 Occ=0.000000D+00 E= 9.690541D-03 - MO Center= 1.8D-03, 8.7D-01, 1.3D-02, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 9.919521D-03 + MO Center= 2.8D-03, 8.7D-01, 1.4D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.233136 5 Li s 131 -10.196997 7 Li s - 14 9.829179 1 Li s 102 9.277923 6 Li s - 69 3.540643 5 Li s 127 3.517372 7 Li s - 43 3.042407 3 H s 150 2.637517 8 H s - 75 2.410444 5 Li py 133 2.399953 7 Li py + 73 -10.256155 5 Li s 131 -10.217906 7 Li s + 14 9.853806 1 Li s 102 9.301740 6 Li s + 69 3.531672 5 Li s 127 3.509762 7 Li s + 43 3.042882 3 H s 150 2.645328 8 H s + 75 2.428506 5 Li py 133 2.417395 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.306431D-02 - MO Center= 1.4D-02, -8.1D-01, 4.7D-03, r^2= 2.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.317475D-02 + MO Center= 1.4D-02, -8.2D-01, 4.9D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.822014 6 Li s 14 15.548905 1 Li s - 131 -15.527737 7 Li s 73 -15.333520 5 Li s - 33 5.803107 2 H s 53 5.757736 4 H s - 69 -5.772301 5 Li s 127 -5.739399 7 Li s - 104 3.117184 6 Li py 98 -3.016354 6 Li s + 102 17.048484 6 Li s 14 15.715884 1 Li s + 131 -15.729926 7 Li s 73 -15.537426 5 Li s + 33 5.819344 2 H s 53 5.774763 4 H s + 69 -5.753834 5 Li s 127 -5.722298 7 Li s + 104 3.152128 6 Li py 98 -3.018701 6 Li s - Vector 49 Occ=0.000000D+00 E= 2.478935D-02 - MO Center= -1.3D-02, -1.6D-01, -2.0D-02, r^2= 2.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.495867D-02 + MO Center= -1.3D-02, -1.8D-01, -2.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.840710 1 Li s 102 -9.583253 6 Li s - 150 -5.142110 8 H s 43 5.094053 3 H s - 10 -4.985662 1 Li s 98 4.789606 6 Li s - 15 1.847808 1 Li px 17 1.835683 1 Li pz - 103 1.698613 6 Li px 100 1.668785 6 Li py + 14 11.211699 1 Li s 102 -10.011654 6 Li s + 150 -5.105360 8 H s 43 5.055174 3 H s + 10 -4.923618 1 Li s 98 4.745104 6 Li s + 15 1.910916 1 Li px 17 1.898051 1 Li pz + 103 1.767476 6 Li px 105 1.725472 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.808024D-02 - MO Center= 7.0D-03, 1.0D-01, -4.1D-04, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.826815D-02 + MO Center= 7.0D-03, 1.0D-01, -5.9D-04, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.499413 5 Li s 131 -22.362966 7 Li s - 69 -5.083963 5 Li s 127 5.060979 7 Li s - 53 -3.208085 4 H s 134 3.178691 7 Li pz - 33 3.130617 2 H s 74 -3.132410 5 Li px - 76 3.104195 5 Li pz 132 -3.050402 7 Li px + 73 22.736225 5 Li s 131 -22.601352 7 Li s + 69 -5.028616 5 Li s 127 5.002837 7 Li s + 53 -3.212124 4 H s 134 3.213192 7 Li pz + 74 -3.166281 5 Li px 33 3.135934 2 H s + 76 3.137659 5 Li pz 132 -3.083475 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.481259D-02 - MO Center= -4.5D-02, 6.2D-01, -2.1D-02, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.499205D-02 + MO Center= -4.8D-02, 6.2D-01, -2.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.999216 5 Li s 127 13.060372 7 Li s - 98 -7.646786 6 Li s 43 -6.946908 3 H s - 10 -6.782344 1 Li s 150 -6.195521 8 H s - 102 5.217288 6 Li s 131 -4.680411 7 Li s - 73 -4.557579 5 Li s 130 -3.163132 7 Li pz + 69 13.065235 5 Li s 127 13.126215 7 Li s + 98 -7.693776 6 Li s 43 -6.960092 3 H s + 10 -6.746934 1 Li s 150 -6.206491 8 H s + 102 5.294786 6 Li s 131 -4.667657 7 Li s + 73 -4.543154 5 Li s 72 3.156084 5 Li pz - Vector 52 Occ=0.000000D+00 E= 3.735805D-02 - MO Center= 1.4D-02, 2.0D-01, -1.6D-02, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.755031D-02 + MO Center= 2.0D-02, 2.0D-01, -9.8D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.584477 1 Li s 102 -34.777873 6 Li s - 10 -15.291443 1 Li s 98 14.755511 6 Li s - 15 3.914174 1 Li px 17 3.840591 1 Li pz - 104 -3.858627 6 Li py 16 3.718647 1 Li py - 103 3.704834 6 Li px 105 3.670395 6 Li pz + 14 36.336341 1 Li s 102 -35.541978 6 Li s + 10 -15.283114 1 Li s 98 14.733609 6 Li s + 15 4.006803 1 Li px 17 3.931848 1 Li pz + 104 -3.940367 6 Li py 16 3.788001 1 Li py + 103 3.798973 6 Li px 105 3.763436 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.042592D-02 - MO Center= -2.7D-02, -1.3D-01, 8.4D-03, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.062174D-02 + MO Center= -2.7D-02, -1.3D-01, 8.5D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.347456 6 Li px 17 -2.327812 1 Li pz - 105 2.285920 6 Li pz 15 2.199450 1 Li px - 13 1.920753 1 Li pz 99 1.883398 6 Li px - 101 -1.876239 6 Li pz 11 -1.855738 1 Li px - 132 -1.702672 7 Li px 76 1.632345 5 Li pz + 103 -2.384932 6 Li px 17 -2.364881 1 Li pz + 105 2.321890 6 Li pz 15 2.233936 1 Li px + 13 1.926341 1 Li pz 99 1.888966 6 Li px + 101 -1.881943 6 Li pz 11 -1.861266 1 Li px + 132 -1.728413 7 Li px 76 1.656967 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.479333D-02 - MO Center= -5.9D-03, 3.5D-01, -2.8D-04, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.502732D-02 + MO Center= -5.6D-03, 3.5D-01, -5.6D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.007624 7 Li s 73 17.696984 5 Li s - 127 7.053253 7 Li s 69 -6.967482 5 Li s - 133 3.440793 7 Li py 75 -3.417972 5 Li py - 33 -2.765543 2 H s 53 2.761460 4 H s - 71 2.755409 5 Li py 129 -2.760046 7 Li py + 131 -18.487604 7 Li s 73 18.189448 5 Li s + 127 7.081975 7 Li s 69 -7.005461 5 Li s + 133 3.524375 7 Li py 75 -3.503893 5 Li py + 71 2.758477 5 Li py 129 -2.761653 7 Li py + 33 -2.736084 2 H s 53 2.734314 4 H s - Vector 55 Occ=0.000000D+00 E= 4.574445D-02 - MO Center= -9.3D-02, -1.5D+00, -1.1D-01, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.593444D-02 + MO Center= -9.0D-02, -1.5D+00, -1.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.489225 1 Li s 73 -20.667470 5 Li s - 131 -20.505042 7 Li s 102 16.728629 6 Li s - 69 10.968646 5 Li s 127 10.918688 7 Li s - 10 -9.846052 1 Li s 98 -8.130734 6 Li s - 104 4.059165 6 Li py 43 -3.806800 3 H s + 14 25.599070 1 Li s 73 -21.003689 5 Li s + 131 -20.854949 7 Li s 102 17.317037 6 Li s + 69 10.958925 5 Li s 127 10.914842 7 Li s + 10 -9.826376 1 Li s 98 -8.221424 6 Li s + 104 4.126115 6 Li py 16 3.855419 1 Li py - Vector 56 Occ=0.000000D+00 E= 4.619684D-02 - MO Center= 7.1D-02, -1.5D+00, 6.2D-02, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 4.636093D-02 + MO Center= 6.5D-02, -1.6D+00, 5.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.992272 6 Li s 14 -28.748088 1 Li s - 98 -8.060711 6 Li s 10 5.482627 1 Li s - 103 -5.449589 6 Li px 105 -5.367252 6 Li pz - 15 -4.843876 1 Li px 17 -4.746210 1 Li pz - 131 -3.051812 7 Li s 73 -3.025479 5 Li s + 102 35.024964 6 Li s 14 -29.139049 1 Li s + 98 -7.921373 6 Li s 10 5.528263 1 Li s + 103 -5.478896 6 Li px 105 -5.395841 6 Li pz + 15 -4.904764 1 Li px 17 -4.805088 1 Li pz + 131 -2.880331 7 Li s 73 -2.847460 5 Li s - Vector 57 Occ=0.000000D+00 E= 6.257788D-02 - MO Center= -1.0D-02, -7.8D-01, -1.2D-02, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.268353D-02 + MO Center= -1.0D-02, -7.7D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.932797 5 Li s 131 -16.974009 7 Li s - 33 -3.287986 2 H s 53 3.285021 4 H s - 134 2.995581 7 Li pz 74 -2.934539 5 Li px - 76 2.907266 5 Li pz 132 -2.873264 7 Li px - 101 1.840388 6 Li pz 13 1.819503 1 Li pz + 73 17.087505 5 Li s 131 -17.128401 7 Li s + 33 -3.298091 2 H s 53 3.295100 4 H s + 134 3.024928 7 Li pz 74 -2.963364 5 Li px + 76 2.935623 5 Li pz 132 -2.901265 7 Li px + 101 1.841582 6 Li pz 13 1.820556 1 Li pz - Vector 58 Occ=0.000000D+00 E= 7.060470D-02 - MO Center= -1.7D-03, 4.2D-01, 7.4D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.067940D-02 + MO Center= -1.6D-03, 4.2D-01, 7.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.513013 1 Li s 102 8.495230 6 Li s - 73 -8.318555 5 Li s 131 -8.333284 7 Li s - 127 -6.613265 7 Li s 69 -6.579277 5 Li s - 33 4.267590 2 H s 53 4.263811 4 H s - 43 2.401671 3 H s 150 2.243010 8 H s + 14 8.635534 1 Li s 102 8.622122 6 Li s + 73 -8.441138 5 Li s 131 -8.456216 7 Li s + 127 -6.569986 7 Li s 69 -6.536090 5 Li s + 33 4.268840 2 H s 53 4.265096 4 H s + 43 2.379319 3 H s 150 2.222400 8 H s - Vector 59 Occ=0.000000D+00 E= 9.164641D-02 - MO Center= -6.3D-03, -2.6D-01, -6.4D-03, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 9.171173D-02 + MO Center= -6.4D-03, -2.7D-01, -6.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.648982 1 Li s 102 -39.608405 6 Li s - 10 8.048377 1 Li s 98 -7.841638 6 Li s - 15 4.867943 1 Li px 17 4.808349 1 Li pz - 103 4.746196 6 Li px 105 4.656214 6 Li pz - 104 -3.407429 6 Li py 11 3.137741 1 Li px + 14 39.963966 1 Li s 102 -39.931757 6 Li s + 10 8.042368 1 Li s 98 -7.835051 6 Li s + 15 4.909948 1 Li px 17 4.849845 1 Li pz + 103 4.788180 6 Li px 105 4.697403 6 Li pz + 104 -3.433159 6 Li py 11 3.139263 1 Li px - Vector 60 Occ=0.000000D+00 E= 9.945392D-02 - MO Center= 2.3D-03, 2.1D-01, 3.9D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.955460D-02 + MO Center= 2.5D-03, 2.1D-01, 4.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.776031 5 Li s 127 7.796763 7 Li s - 102 -5.421088 6 Li s 131 4.051578 7 Li s - 73 4.023553 5 Li s 98 -3.820236 6 Li s - 10 -3.472842 1 Li s 14 -3.118952 1 Li s - 43 -2.711598 3 H s 150 -2.430415 8 H s + 69 7.811373 5 Li s 127 7.832127 7 Li s + 102 -5.410119 6 Li s 131 4.007680 7 Li s + 73 3.979385 5 Li s 98 -3.842670 6 Li s + 10 -3.490199 1 Li s 14 -3.043466 1 Li s + 43 -2.724290 3 H s 150 -2.441197 8 H s - Vector 61 Occ=0.000000D+00 E= 1.396553D-01 - MO Center= -3.6D-03, -5.3D-01, -8.7D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.397633D-01 + MO Center= -3.7D-03, -5.3D-01, -8.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.638161 6 Li s 10 4.471874 1 Li s - 69 -2.543231 5 Li s 127 -2.550520 7 Li s - 102 2.164233 6 Li s 73 -2.088215 5 Li s - 131 -2.087773 7 Li s 14 2.043026 1 Li s - 100 2.038771 6 Li py 12 1.902977 1 Li py + 98 4.647133 6 Li s 10 4.478780 1 Li s + 69 -2.541949 5 Li s 127 -2.549235 7 Li s + 102 2.121556 6 Li s 73 -2.040420 5 Li s + 100 2.040939 6 Li py 131 -2.040046 7 Li s + 14 1.988152 1 Li s 12 1.904750 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.429783D-01 + Vector 62 Occ=0.000000D+00 E= 1.429798D-01 MO Center= 7.9D-03, 6.8D-01, 8.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.624125 5 Li dxy 145 -0.619141 7 Li dyz - 142 -0.581867 7 Li dxy 87 0.566246 5 Li dyz - 88 0.549473 5 Li dzz 141 -0.546994 7 Li dxx - 83 -0.518504 5 Li dxx 146 0.514256 7 Li dzz - 24 0.182162 1 Li dxx 29 -0.181058 1 Li dzz + 84 0.624157 5 Li dxy 145 -0.619158 7 Li dyz + 142 -0.581900 7 Li dxy 87 0.566270 5 Li dyz + 88 0.549444 5 Li dzz 141 -0.546966 7 Li dxx + 83 -0.518475 5 Li dxx 146 0.514225 7 Li dzz + 24 0.182155 1 Li dxx 29 -0.181061 1 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.638651D-01 + Vector 63 Occ=0.000000D+00 E= 1.638695D-01 MO Center= -1.4D-01, -5.7D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.709267 6 Li s 14 -5.988484 1 Li s - 98 -1.896631 6 Li s 150 1.598898 8 H s - 42 -1.551785 3 H s 43 -1.531039 3 H s - 149 1.364295 8 H s 10 1.135164 1 Li s - 95 0.960797 6 Li px 27 0.954728 1 Li dyy + 102 6.757881 6 Li s 14 -6.030246 1 Li s + 98 -1.896062 6 Li s 150 1.598956 8 H s + 42 -1.551688 3 H s 43 -1.531036 3 H s + 149 1.364136 8 H s 10 1.134122 1 Li s + 95 0.961173 6 Li px 27 0.954707 1 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.678951D-01 - MO Center= -1.9D-02, -3.8D-01, -2.1D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.679010D-01 + MO Center= -1.9D-02, -3.9D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.701960 1 Li pz 7 0.691332 1 Li px - 84 -0.632439 5 Li dxy 145 0.623127 7 Li dyz - 97 0.618840 6 Li pz 28 0.611055 1 Li dyz - 95 -0.612914 6 Li px 25 -0.599712 1 Li dxy - 116 -0.532697 6 Li dyz 113 0.528614 6 Li dxy + 9 -0.701975 1 Li pz 7 0.691345 1 Li px + 84 -0.632158 5 Li dxy 145 0.622843 7 Li dyz + 97 0.619072 6 Li pz 28 0.611016 1 Li dyz + 95 -0.613141 6 Li px 25 -0.599672 1 Li dxy + 116 -0.532841 6 Li dyz 113 0.528760 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.687301D-01 - MO Center= 2.0D-03, 3.0D-01, -7.6D-03, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.687367D-01 + MO Center= 1.9D-03, 3.0D-01, -7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.507232 2 H s 53 -1.513178 4 H s - 86 0.678091 5 Li dyy 144 -0.676583 7 Li dyy - 87 0.619370 5 Li dyz 142 -0.612141 7 Li dxy - 85 -0.588460 5 Li dxz 143 0.584218 7 Li dxz - 131 0.536801 7 Li s 73 -0.501337 5 Li s + 33 1.505201 2 H s 53 -1.511157 4 H s + 86 0.678311 5 Li dyy 144 -0.676808 7 Li dyy + 87 0.618744 5 Li dyz 142 -0.611515 7 Li dxy + 85 -0.588898 5 Li dxz 143 0.584662 7 Li dxz + 131 0.530559 7 Li s 73 -0.494936 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.755356D-01 + Vector 66 Occ=0.000000D+00 E= 1.755499D-01 MO Center= 1.3D-01, -5.6D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -3.759853 1 Li s 10 3.477661 1 Li s - 98 3.149692 6 Li s 73 3.116848 5 Li s - 131 3.099784 7 Li s 32 -2.593235 2 H s - 52 -2.584126 4 H s 69 -2.552689 5 Li s - 102 -2.558205 6 Li s 127 -2.538732 7 Li s + 14 -3.803731 1 Li s 10 3.482477 1 Li s + 73 3.152852 5 Li s 98 3.155038 6 Li s + 131 3.135854 7 Li s 32 -2.593417 2 H s + 52 -2.584315 4 H s 102 -2.587328 6 Li s + 69 -2.555208 5 Li s 127 -2.541246 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.845248D-01 - MO Center= 2.2D-02, 1.4D-01, 2.1D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.845431D-01 + MO Center= 2.1D-02, 1.4D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.231891 5 Li s 127 -2.241685 7 Li s - 33 -1.670273 2 H s 53 1.671083 4 H s - 52 -0.927623 4 H s 32 0.916299 2 H s - 145 -0.827579 7 Li dyz 84 0.806631 5 Li dxy - 87 -0.756708 5 Li dyz 130 0.753893 7 Li pz + 69 2.232014 5 Li s 127 -2.241847 7 Li s + 33 -1.669313 2 H s 53 1.670131 4 H s + 52 -0.926772 4 H s 32 0.915473 2 H s + 145 -0.827950 7 Li dyz 84 0.806998 5 Li dxy + 87 -0.757123 5 Li dyz 130 0.753717 7 Li pz - Vector 68 Occ=0.000000D+00 E= 2.036461D-01 + Vector 68 Occ=0.000000D+00 E= 2.036687D-01 MO Center= 6.6D-03, 4.9D-01, 9.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.324404 5 Li s 127 -4.331968 7 Li s - 130 1.521648 7 Li pz 72 1.506036 5 Li pz - 70 -1.493202 5 Li px 128 -1.485641 7 Li px - 85 -1.402813 5 Li dxz 143 1.401213 7 Li dxz - 52 -1.267489 4 H s 32 1.255473 2 H s + 69 4.327272 5 Li s 127 -4.334814 7 Li s + 130 1.522584 7 Li pz 72 1.506959 5 Li pz + 70 -1.494121 5 Li px 128 -1.486543 7 Li px + 85 -1.402919 5 Li dxz 143 1.401316 7 Li dxz + 52 -1.267936 4 H s 32 1.255915 2 H s - Vector 69 Occ=0.000000D+00 E= 2.123236D-01 + Vector 69 Occ=0.000000D+00 E= 2.123301D-01 MO Center= -7.8D-03, -2.7D-01, -8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.093109 5 Li s 127 4.105675 7 Li s - 73 -2.570665 5 Li s 131 -2.580408 7 Li s - 102 2.488089 6 Li s 10 -2.464881 1 Li s - 14 2.432444 1 Li s 98 -2.387448 6 Li s - 43 -2.020112 3 H s 150 -1.891589 8 H s + 69 4.093550 5 Li s 127 4.106161 7 Li s + 73 -2.566795 5 Li s 131 -2.576714 7 Li s + 102 2.480882 6 Li s 10 -2.463975 1 Li s + 14 2.431748 1 Li s 98 -2.386711 6 Li s + 43 -2.020605 3 H s 150 -1.892093 8 H s - Vector 70 Occ=0.000000D+00 E= 2.312071D-01 - MO Center= -6.5D-03, -4.4D-01, -8.4D-03, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.312348D-01 + MO Center= -6.4D-03, -4.4D-01, -8.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.398004 1 Li s 102 -16.388770 6 Li s - 6 -4.016881 1 Li s 94 4.017425 6 Li s - 7 -3.771062 1 Li px 95 -3.745430 6 Li px - 9 -3.718704 1 Li pz 97 -3.675172 6 Li pz - 15 1.882416 1 Li px 17 1.857924 1 Li pz + 14 16.409729 1 Li s 102 -16.398610 6 Li s + 6 -4.015241 1 Li s 94 4.015942 6 Li s + 7 -3.769302 1 Li px 95 -3.743636 6 Li px + 9 -3.716967 1 Li pz 97 -3.673408 6 Li pz + 15 1.883632 1 Li px 17 1.859120 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.335271D-01 + Vector 71 Occ=0.000000D+00 E= 2.335383D-01 MO Center= -1.3D-02, -5.5D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.916735 6 Li dxx 117 -0.920199 6 Li dzz - 24 0.909767 1 Li dxx 29 -0.905050 1 Li dzz - 146 -0.404154 7 Li dzz 83 0.396859 5 Li dxx - 88 -0.394477 5 Li dzz 141 0.387858 7 Li dxx - 28 0.375257 1 Li dyz 25 -0.362397 1 Li dxy + 112 0.916675 6 Li dxx 117 -0.920179 6 Li dzz + 24 0.909752 1 Li dxx 29 -0.904999 1 Li dzz + 146 -0.404231 7 Li dzz 83 0.396925 5 Li dxx + 88 -0.394543 5 Li dzz 141 0.387929 7 Li dxx + 28 0.375231 1 Li dyz 25 -0.362378 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.388332D-01 + Vector 72 Occ=0.000000D+00 E= 2.388459D-01 MO Center= -2.1D-02, -1.5D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.901052 5 Li s 127 2.911058 7 Li s - 14 -1.847125 1 Li s 131 1.528340 7 Li s - 73 1.516224 5 Li s 33 -1.485873 2 H s - 53 -1.492986 4 H s 102 -1.450043 6 Li s - 32 -1.216112 2 H s 52 -1.217027 4 H s + 69 2.902332 5 Li s 127 2.912339 7 Li s + 14 -1.836498 1 Li s 131 1.517900 7 Li s + 73 1.505822 5 Li s 33 -1.485824 2 H s + 53 -1.492933 4 H s 102 -1.439558 6 Li s + 32 -1.215839 2 H s 52 -1.216755 4 H s - Vector 73 Occ=0.000000D+00 E= 2.587802D-01 - MO Center= 8.3D-04, 3.7D-02, 3.3D-03, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.587916D-01 + MO Center= 8.2D-04, 3.7D-02, 3.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.895388 6 Li s 14 9.341882 1 Li s - 10 2.845645 1 Li s 98 -2.826846 6 Li s - 94 2.205230 6 Li s 95 -2.205586 6 Li px - 97 -2.166975 6 Li pz 7 -2.142149 1 Li px - 9 -2.110178 1 Li pz 6 -2.026076 1 Li s + 102 -9.912479 6 Li s 14 9.357669 1 Li s + 10 2.847309 1 Li s 98 -2.829079 6 Li s + 94 2.207149 6 Li s 95 -2.207170 6 Li px + 97 -2.168531 6 Li pz 7 -2.143815 1 Li px + 9 -2.111823 1 Li pz 6 -2.028028 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.779450D-01 - MO Center= -3.4D-03, 7.6D-01, 5.9D-03, r^2= 1.5D+01 + Vector 74 Occ=0.000000D+00 E= 2.779719D-01 + MO Center= -3.3D-03, 7.6D-01, 5.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.019109 1 Li s 131 -6.639399 7 Li s - 73 -6.514229 5 Li s 102 4.677975 6 Li s - 123 3.431954 7 Li s 65 3.400973 5 Li s - 42 -2.976757 3 H s 126 -2.925783 7 Li pz - 66 -2.854169 5 Li px 149 -2.849371 8 H s + 14 8.024632 1 Li s 131 -6.642137 7 Li s + 73 -6.516356 5 Li s 102 4.677105 6 Li s + 123 3.431899 7 Li s 65 3.400912 5 Li s + 42 -2.977132 3 H s 126 -2.925348 7 Li pz + 66 -2.853721 5 Li px 149 -2.849493 8 H s - Vector 75 Occ=0.000000D+00 E= 2.835239D-01 + Vector 75 Occ=0.000000D+00 E= 2.835299D-01 MO Center= -1.0D-02, -4.8D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.866819 5 Li s 131 -4.792313 7 Li s - 32 -3.628489 2 H s 52 3.644151 4 H s - 67 1.787016 5 Li py 125 -1.762807 7 Li py - 65 -1.315884 5 Li s 123 1.271263 7 Li s - 86 -1.024914 5 Li dyy 144 1.027992 7 Li dyy + 73 4.877940 5 Li s 131 -4.803109 7 Li s + 32 -3.628783 2 H s 52 3.644503 4 H s + 67 1.786681 5 Li py 125 -1.762366 7 Li py + 65 -1.314869 5 Li s 123 1.270082 7 Li s + 86 -1.025201 5 Li dyy 144 1.028279 7 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.902855D-01 + Vector 76 Occ=0.000000D+00 E= 2.903167D-01 MO Center= -8.7D-03, -4.3D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -26.305371 6 Li s 14 25.577560 1 Li s - 98 6.897203 6 Li s 10 -6.773188 1 Li s - 94 4.814898 6 Li s 95 -4.809343 6 Li px - 7 -4.763648 1 Li px 97 -4.718811 6 Li pz - 9 -4.694031 1 Li pz 6 -4.641679 1 Li s + 102 -26.398061 6 Li s 14 25.673514 1 Li s + 98 6.895993 6 Li s 10 -6.773267 1 Li s + 94 4.816174 6 Li s 95 -4.810364 6 Li px + 7 -4.764860 1 Li px 97 -4.719818 6 Li pz + 9 -4.695227 1 Li pz 6 -4.643071 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.151774D-01 + Vector 77 Occ=0.000000D+00 E= 3.151836D-01 MO Center= 8.8D-03, 3.8D-01, 4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.382423 2 H s 53 2.352556 4 H s - 127 -1.390709 7 Li s 32 -1.355490 2 H s - 98 -1.351849 6 Li s 52 -1.316296 4 H s - 69 -1.318842 5 Li s 43 1.255210 3 H s - 10 -1.226686 1 Li s 150 1.230820 8 H s + 33 2.382300 2 H s 53 2.352471 4 H s + 127 -1.389208 7 Li s 32 -1.355560 2 H s + 98 -1.352722 6 Li s 52 -1.316477 4 H s + 69 -1.317451 5 Li s 43 1.255079 3 H s + 10 -1.227975 1 Li s 150 1.230745 8 H s - Vector 78 Occ=0.000000D+00 E= 3.242479D-01 + Vector 78 Occ=0.000000D+00 E= 3.242715D-01 MO Center= -1.8D-02, 4.3D-01, 8.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.109251 7 Li s 73 9.923713 5 Li s - 65 -3.325209 5 Li s 123 3.332141 7 Li s - 69 -3.121827 5 Li s 127 3.131433 7 Li s - 125 -2.136116 7 Li py 67 2.092421 5 Li py - 9 -1.799275 1 Li pz 95 1.760355 6 Li px + 131 -10.129948 7 Li s 73 9.944323 5 Li s + 65 -3.324514 5 Li s 123 3.331560 7 Li s + 69 -3.123801 5 Li s 127 3.133332 7 Li s + 125 -2.136288 7 Li py 67 2.092688 5 Li py + 9 -1.798847 1 Li pz 95 1.759907 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.294735D-01 + Vector 79 Occ=0.000000D+00 E= 3.294941D-01 MO Center= 1.9D-02, 2.8D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.362378 1 Li s 73 -5.356054 5 Li s - 131 -5.125050 7 Li s 102 5.009769 6 Li s - 69 1.979662 5 Li s 127 1.903279 7 Li s - 96 -1.799279 6 Li py 8 -1.756105 1 Li py - 67 -1.645203 5 Li py 125 -1.586500 7 Li py + 14 5.364092 1 Li s 73 -5.354995 5 Li s + 131 -5.124098 7 Li s 102 5.005778 6 Li s + 69 1.976666 5 Li s 127 1.900374 7 Li s + 96 -1.799849 6 Li py 8 -1.756763 1 Li py + 67 -1.645616 5 Li py 125 -1.587008 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.423782D-01 - MO Center= -1.7D-02, 2.0D-01, -1.7D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.423908D-01 + MO Center= -1.7D-02, 2.1D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.362052 7 Li s 73 8.292569 5 Li s - 134 1.413963 7 Li pz 76 1.394208 5 Li pz - 74 -1.371254 5 Li px 132 -1.372960 7 Li px - 97 -1.219546 6 Li pz 9 -1.166708 1 Li pz - 95 1.171263 6 Li px 7 1.100053 1 Li px + 131 -8.373303 7 Li s 73 8.303775 5 Li s + 134 1.416133 7 Li pz 76 1.396397 5 Li pz + 74 -1.373350 5 Li px 132 -1.375096 7 Li px + 97 -1.220440 6 Li pz 9 -1.167563 1 Li pz + 95 1.172067 6 Li px 7 1.100846 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.450369D-01 - MO Center= 9.1D-03, 2.3D-02, -2.3D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.450464D-01 + MO Center= 9.1D-03, 2.2D-02, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.076328 6 Li s 14 13.992526 1 Li s - 10 4.508793 1 Li s 98 -4.494863 6 Li s - 15 1.832145 1 Li px 17 1.817521 1 Li pz - 103 1.824693 6 Li px 105 1.768556 6 Li pz - 95 -1.630515 6 Li px 114 1.601213 6 Li dxz + 102 -14.110812 6 Li s 14 14.026005 1 Li s + 10 4.509128 1 Li s 98 -4.495467 6 Li s + 15 1.836808 1 Li px 17 1.822163 1 Li pz + 103 1.829434 6 Li px 105 1.773165 6 Li pz + 95 -1.632008 6 Li px 114 1.602078 6 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.549447D-01 - MO Center= -7.2D-04, -5.5D-01, 2.9D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.549549D-01 + MO Center= -7.1D-04, -5.5D-01, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -1.347253 6 Li dxy 116 1.349226 6 Li dyz - 28 -1.300109 1 Li dyz 25 1.255493 1 Li dxy - 142 1.081449 7 Li dxy 87 -1.057843 5 Li dyz - 84 -0.997568 5 Li dxy 145 0.989643 7 Li dyz - 7 0.771376 1 Li px 97 0.759181 6 Li pz + 113 -1.347568 6 Li dxy 116 1.349563 6 Li dyz + 28 -1.300400 1 Li dyz 25 1.255798 1 Li dxy + 142 1.081695 7 Li dxy 87 -1.058091 5 Li dyz + 84 -0.997803 5 Li dxy 145 0.989862 7 Li dyz + 7 0.771781 1 Li px 97 0.759590 6 Li pz - Vector 83 Occ=0.000000D+00 E= 3.674147D-01 + Vector 83 Occ=0.000000D+00 E= 3.674501D-01 MO Center= 5.4D-02, 4.4D-01, 5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.801937 1 Li s 102 7.651426 6 Li s - 73 -7.479006 5 Li s 131 -7.423026 7 Li s - 149 3.524781 8 H s 42 2.896605 3 H s - 98 -2.689447 6 Li s 67 -2.628745 5 Li py - 125 -2.632791 7 Li py 10 -2.496745 1 Li s + 14 7.820350 1 Li s 102 7.663878 6 Li s + 73 -7.494312 5 Li s 131 -7.438593 7 Li s + 149 3.529035 8 H s 42 2.896689 3 H s + 98 -2.691403 6 Li s 67 -2.629278 5 Li py + 125 -2.633403 7 Li py 10 -2.498834 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.729237D-01 - MO Center= 1.4D-01, -4.1D-02, 1.5D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.729431D-01 + MO Center= 1.4D-01, -4.0D-02, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.968833 6 Li s 131 -4.078388 7 Li s - 73 -4.030936 5 Li s 14 3.963589 1 Li s - 149 -3.581098 8 H s 94 -3.149691 6 Li s - 150 2.864016 8 H s 6 -2.727635 1 Li s - 65 -1.908161 5 Li s 123 -1.914257 7 Li s + 102 4.987561 6 Li s 131 -4.092845 7 Li s + 73 -4.045172 5 Li s 14 3.973606 1 Li s + 149 -3.590011 8 H s 94 -3.149100 6 Li s + 150 2.876050 8 H s 6 -2.723004 1 Li s + 65 -1.905184 5 Li s 123 -1.911295 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.746633D-01 - MO Center= -1.3D-01, 1.5D+00, -1.2D-01, r^2= 8.7D+00 + Vector 85 Occ=0.000000D+00 E= 3.746664D-01 + MO Center= -1.3D-01, 1.4D+00, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.213383 3 H s 43 -4.391505 3 H s - 150 3.282532 8 H s 149 -3.093105 8 H s - 14 -1.547863 1 Li s 6 1.464488 1 Li s - 96 1.375361 6 Li py 41 -1.179751 3 H s - 8 -1.123295 1 Li py 73 0.958546 5 Li s + 42 5.216638 3 H s 43 -4.392649 3 H s + 150 3.270588 8 H s 149 -3.078275 8 H s + 14 -1.567885 1 Li s 6 1.475084 1 Li s + 96 1.375573 6 Li py 41 -1.179960 3 H s + 8 -1.119172 1 Li py 73 0.975347 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.756273D-01 - MO Center= 4.0D-04, 2.0D-01, 2.4D-03, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.756506D-01 + MO Center= 4.1D-04, 2.0D-01, 2.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.659300 5 Li s 131 -6.604475 7 Li s - 32 3.923936 2 H s 52 -3.930384 4 H s - 53 1.860004 4 H s 33 -1.850269 2 H s - 97 -1.496529 6 Li pz 9 -1.465444 1 Li pz - 95 1.461686 6 Li px 7 1.447114 1 Li px + 73 6.674213 5 Li s 131 -6.619395 7 Li s + 32 3.924010 2 H s 52 -3.930423 4 H s + 53 1.860840 4 H s 33 -1.851178 2 H s + 97 -1.496772 6 Li pz 9 -1.465698 1 Li pz + 95 1.461986 6 Li px 7 1.447382 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.950435D-01 - MO Center= -8.2D-04, -2.4D-01, -3.6D-04, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.950632D-01 + MO Center= -8.1D-04, -2.4D-01, -3.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.050256 7 Li s 33 2.031010 2 H s - 53 -2.032538 4 H s 69 -2.035878 5 Li s - 32 -1.768390 2 H s 52 1.769493 4 H s - 86 1.735487 5 Li dyy 144 -1.727850 7 Li dyy - 67 -1.662835 5 Li py 97 1.650703 6 Li pz + 127 2.051734 7 Li s 33 2.031021 2 H s + 53 -2.032514 4 H s 69 -2.037412 5 Li s + 32 -1.768119 2 H s 52 1.769192 4 H s + 86 1.735484 5 Li dyy 144 -1.727816 7 Li dyy + 67 -1.662583 5 Li py 97 1.650395 6 Li pz - Vector 88 Occ=0.000000D+00 E= 4.013770D-01 + Vector 88 Occ=0.000000D+00 E= 4.013937D-01 MO Center= 7.6D-03, 9.0D-01, 4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.589394 5 Li px 124 -1.595744 7 Li px - 68 1.564107 5 Li pz 126 -1.563360 7 Li pz - 7 1.451382 1 Li px 9 -1.438283 1 Li pz - 97 1.429483 6 Li pz 95 -1.372884 6 Li px - 116 0.997203 6 Li dyz 28 -0.980374 1 Li dyz + 66 1.589283 5 Li px 124 -1.595606 7 Li px + 68 1.563991 5 Li pz 126 -1.563223 7 Li pz + 7 1.451072 1 Li px 9 -1.437959 1 Li pz + 97 1.429170 6 Li pz 95 -1.372572 6 Li px + 116 0.996834 6 Li dyz 28 -0.979995 1 Li dyz - Vector 89 Occ=0.000000D+00 E= 4.037652D-01 - MO Center= -2.6D-02, -1.7D+00, -4.3D-02, r^2= 7.5D+00 + Vector 89 Occ=0.000000D+00 E= 4.037804D-01 + MO Center= -2.7D-02, -1.7D+00, -4.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.011022 1 Li s 98 -4.816384 6 Li s - 6 1.858289 1 Li s 94 -1.820886 6 Li s - 24 -1.624863 1 Li dxx 29 -1.629165 1 Li dzz - 99 1.625389 6 Li px 11 1.600620 1 Li px - 112 1.608326 6 Li dxx 117 1.598906 6 Li dzz + 10 5.010883 1 Li s 98 -4.815978 6 Li s + 6 1.858763 1 Li s 94 -1.821265 6 Li s + 24 -1.625132 1 Li dxx 29 -1.629436 1 Li dzz + 99 1.625522 6 Li px 11 1.600725 1 Li px + 112 1.608584 6 Li dxx 117 1.599167 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.076393D-01 + Vector 90 Occ=0.000000D+00 E= 4.076445D-01 MO Center= -3.1D-02, 1.0D-02, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.295088 5 Li s 127 9.315551 7 Li s - 98 -4.769498 6 Li s 10 -4.687131 1 Li s - 43 -4.447059 3 H s 150 -3.941223 8 H s - 33 -2.735367 2 H s 53 -2.733144 4 H s - 32 2.614229 2 H s 52 2.608440 4 H s + 69 9.297020 5 Li s 127 9.317489 7 Li s + 98 -4.770345 6 Li s 10 -4.687924 1 Li s + 43 -4.447613 3 H s 150 -3.941645 8 H s + 33 -2.735643 2 H s 53 -2.733454 4 H s + 32 2.614293 2 H s 52 2.608542 4 H s - Vector 91 Occ=0.000000D+00 E= 4.141660D-01 + Vector 91 Occ=0.000000D+00 E= 4.141795D-01 MO Center= 4.8D-02, 1.2D-01, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.830193 1 Li s 102 -2.712601 6 Li s - 124 -1.352985 7 Li px 68 -1.317398 5 Li pz - 112 1.289232 6 Li dxx 117 1.280698 6 Li dzz - 66 -1.265206 5 Li px 126 -1.260682 7 Li pz - 29 -1.224524 1 Li dzz 24 -1.218020 1 Li dxx + 14 2.844231 1 Li s 102 -2.726603 6 Li s + 124 -1.352823 7 Li px 68 -1.317238 5 Li pz + 112 1.289146 6 Li dxx 117 1.280605 6 Li dzz + 66 -1.265226 5 Li px 126 -1.260705 7 Li pz + 29 -1.224461 1 Li dzz 24 -1.217969 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.238226D-01 + Vector 92 Occ=0.000000D+00 E= 4.238391D-01 MO Center= -1.8D-02, -2.1D-01, -1.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.011719 3 H s 149 1.967741 8 H s - 96 1.891982 6 Li py 68 -1.809996 5 Li pz - 8 1.791542 1 Li py 124 -1.778659 7 Li px - 126 1.776145 7 Li pz 66 1.746276 5 Li px - 88 -1.571376 5 Li dzz 141 -1.556541 7 Li dxx + 42 2.012023 3 H s 149 1.968098 8 H s + 96 1.892522 6 Li py 68 -1.810075 5 Li pz + 8 1.791760 1 Li py 124 -1.778762 7 Li px + 126 1.776044 7 Li pz 66 1.746154 5 Li px + 88 -1.571578 5 Li dzz 141 -1.556750 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.354268D-01 + Vector 93 Occ=0.000000D+00 E= 4.354349D-01 MO Center= -4.9D-02, -5.5D-01, -5.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.217231 1 Li s 102 -7.184098 6 Li s - 114 -2.913572 6 Li dxz 26 2.884266 1 Li dxz - 6 2.642327 1 Li s 94 -2.612459 6 Li s - 8 -2.420337 1 Li py 96 2.085688 6 Li py - 10 1.814766 1 Li s 98 -1.794921 6 Li s + 14 7.226685 1 Li s 102 -7.194067 6 Li s + 114 -2.913499 6 Li dxz 26 2.884255 1 Li dxz + 6 2.641858 1 Li s 94 -2.611984 6 Li s + 8 -2.420835 1 Li py 96 2.085941 6 Li py + 10 1.814666 1 Li s 98 -1.794838 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.453631D-01 + Vector 94 Occ=0.000000D+00 E= 4.453694D-01 MO Center= -9.5D-03, -7.2D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.596366 4 H s 33 3.574580 2 H s - 14 2.726352 1 Li s 102 2.689166 6 Li s - 131 -2.675974 7 Li s 73 -2.657528 5 Li s - 52 -2.535499 4 H s 32 -2.517455 2 H s - 10 -2.266615 1 Li s 98 -2.205022 6 Li s + 53 3.596726 4 H s 33 3.574964 2 H s + 14 2.737019 1 Li s 102 2.695944 6 Li s + 131 -2.684531 7 Li s 73 -2.666191 5 Li s + 52 -2.535665 4 H s 32 -2.517644 2 H s + 10 -2.268230 1 Li s 98 -2.206517 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.590772D-01 + Vector 95 Occ=0.000000D+00 E= 4.590880D-01 MO Center= -2.4D-01, -8.7D-01, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.958674 1 Li pz 7 2.908974 1 Li px - 97 1.971907 6 Li pz 95 -1.947991 6 Li px - 25 1.651291 1 Li dxy 28 -1.657291 1 Li dyz - 66 1.494845 5 Li px 126 -1.476567 7 Li pz - 24 1.407074 1 Li dxx 29 -1.412219 1 Li dzz + 9 -2.964572 1 Li pz 7 2.914830 1 Li px + 97 1.960573 6 Li pz 95 -1.936845 6 Li px + 25 1.656892 1 Li dxy 28 -1.662938 1 Li dyz + 66 1.502848 5 Li px 126 -1.484786 7 Li pz + 24 1.409940 1 Li dxx 29 -1.415071 1 Li dzz - Vector 96 Occ=0.000000D+00 E= 4.595354D-01 - MO Center= 1.9D-01, -8.3D-01, 2.0D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.595391D-01 + MO Center= 2.0D-01, -8.3D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -2.579617 6 Li pz 95 2.534881 6 Li px - 67 2.278177 5 Li py 68 -2.229913 5 Li pz - 125 -2.240383 7 Li py 124 2.209326 7 Li px - 33 2.161124 2 H s 53 -2.124355 4 H s - 116 -2.032349 6 Li dyz 88 -1.987087 5 Li dzz + 97 -2.588435 6 Li pz 95 2.543593 6 Li px + 67 2.275951 5 Li py 68 -2.231873 5 Li pz + 125 -2.238188 7 Li py 124 2.211370 7 Li px + 33 2.158646 2 H s 53 -2.121924 4 H s + 116 -2.036434 6 Li dyz 88 -1.986919 5 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.341575D-01 + Vector 97 Occ=0.000000D+00 E= 5.341658D-01 MO Center= -2.0D-02, 7.7D-01, -1.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.902688 6 Li s 96 -2.713642 6 Li py - 68 2.681984 5 Li pz 124 2.646381 7 Li px - 126 -2.619215 7 Li pz 66 -2.568749 5 Li px - 8 -2.165048 1 Li py 69 2.165249 5 Li s - 127 2.169833 7 Li s 86 2.058572 5 Li dyy + 102 2.897681 6 Li s 96 -2.713537 6 Li py + 68 2.681781 5 Li pz 124 2.646187 7 Li px + 126 -2.619029 7 Li pz 66 -2.568561 5 Li px + 8 -2.164935 1 Li py 69 2.163218 5 Li s + 127 2.167826 7 Li s 86 2.058562 5 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.574612D-01 + MO Center= 4.3D-02, -3.1D-01, 4.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.539334 1 Li s 102 -13.331142 6 Li s + 7 -5.103341 1 Li px 9 -5.034580 1 Li pz + 95 -4.922591 6 Li px 97 -4.831841 6 Li pz + 24 -3.225199 1 Li dxx 29 -3.184792 1 Li dzz + 112 3.169060 6 Li dxx 117 3.115848 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.436768D-01 + MO Center= -4.3D-03, 1.3D-01, 3.8D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.319497 7 Li s 73 5.134955 5 Li s + 126 -2.246281 7 Li pz 124 2.140976 7 Li px + 66 2.095154 5 Li px 68 -2.061151 5 Li pz + 125 -2.010563 7 Li py 67 1.984340 5 Li py + 144 1.857162 7 Li dyy 146 1.853677 7 Li dzz + + Vector 100 Occ=0.000000D+00 E= 6.477396D-01 + MO Center= -3.8D-03, 5.5D-03, -1.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.834664 1 Li s 73 -6.565448 5 Li s + 131 -6.455129 7 Li s 102 6.270577 6 Li s + 126 -4.160769 7 Li pz 66 -4.134921 5 Li px + 68 4.133410 5 Li pz 124 4.026747 7 Li px + 42 -3.590832 3 H s 96 -3.604859 6 Li py + + Vector 101 Occ=0.000000D+00 E= 7.156984D-01 + MO Center= 3.8D-02, 1.2D+00, 4.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.607766 5 Li s 123 -1.612115 7 Li s + 73 1.523528 5 Li s 131 -1.509538 7 Li s + 86 -1.498803 5 Li dyy 144 1.483776 7 Li dyy + 67 1.458081 5 Li py 125 -1.449683 7 Li py + 32 -1.271530 2 H s 52 1.270569 4 H s + + Vector 102 Occ=0.000000D+00 E= 7.352803D-01 + MO Center= 2.3D-02, 9.8D-01, 3.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.991928 7 Li pz 66 1.948120 5 Li px + 68 -1.892761 5 Li pz 124 -1.870088 7 Li px + 69 -1.662529 5 Li s 127 -1.664862 7 Li s + 14 -1.549198 1 Li s 131 1.456121 7 Li s + 73 1.433439 5 Li s 146 -1.339608 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.752302D-01 + MO Center= -2.5D-02, -1.0D+00, -1.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.540856 6 Li s 14 4.483774 1 Li s + 10 2.673814 1 Li s 98 -2.672323 6 Li s + 94 2.456663 6 Li s 6 -2.338551 1 Li s + 95 -1.275890 6 Li px 7 -1.245773 1 Li px + 97 -1.246648 6 Li pz 9 -1.232623 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.940945D-01 + MO Center= 3.3D-02, 1.1D+00, 3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.899889 6 Li pz 95 0.883079 6 Li px + 9 0.751861 1 Li pz 7 -0.745261 1 Li px + 49 0.659296 3 H pz 156 -0.652692 8 H pz + 47 -0.648546 3 H px 154 0.640491 8 H px + 141 0.600935 7 Li dxx 88 -0.596771 5 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.021951D-01 + MO Center= 2.1D-02, -8.2D-01, -8.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.231953 5 Li s 123 -2.162672 7 Li s + 32 -1.726974 2 H s 52 1.667270 4 H s + 7 -1.210989 1 Li px 9 1.188100 1 Li pz + 97 1.178330 6 Li pz 95 -1.105029 6 Li px + 69 -1.089712 5 Li s 24 -1.033145 1 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.101479D-01 + MO Center= -4.9D-02, -5.2D-02, 5.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.411015 1 Li s 42 2.393735 3 H s + 149 2.334346 8 H s 94 2.313557 6 Li s + 102 1.538627 6 Li s 112 -1.350004 6 Li dxx + 29 -1.296017 1 Li dzz 117 -1.273135 6 Li dzz + 24 -1.210038 1 Li dxx 125 -1.131732 7 Li py + + Vector 107 Occ=0.000000D+00 E= 8.172138D-01 + MO Center= -9.3D-03, -8.2D-01, -1.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.243052 1 Li pz 7 1.226045 1 Li px + 97 1.231303 6 Li pz 95 -1.214059 6 Li px + 24 1.056193 1 Li dxx 29 -1.055337 1 Li dzz + 112 1.050986 6 Li dxx 117 -1.042041 6 Li dzz + 37 -0.625962 2 H px 57 0.624909 4 H px + + Vector 108 Occ=0.000000D+00 E= 8.427957D-01 + MO Center= -4.5D-03, -5.2D-01, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.923787 1 Li s 94 2.867987 6 Li s + 115 -1.096099 6 Li dyy 149 1.088219 8 H s + 42 1.082233 3 H s 27 -1.063351 1 Li dyy + 33 0.821732 2 H s 53 0.818506 4 H s + 112 -0.671797 6 Li dxx 117 -0.668574 6 Li dzz + + Vector 109 Occ=0.000000D+00 E= 8.649379D-01 + MO Center= -1.3D-02, -6.3D-01, -8.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.504410 2 H s 52 -3.506370 4 H s + 131 1.414759 7 Li s 73 -1.406281 5 Li s + 123 -1.089713 7 Li s 125 1.084403 7 Li py + 65 1.077314 5 Li s 67 -1.074411 5 Li py + 38 0.707980 2 H py 58 -0.698046 4 H py + + Vector 110 Occ=0.000000D+00 E= 9.245569D-01 + MO Center= -4.1D-02, 1.0D+00, -3.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.670353 6 Li s 14 13.594614 1 Li s + 7 -2.891449 1 Li px 9 -2.857686 1 Li pz + 95 -2.686304 6 Li px 97 -2.630086 6 Li pz + 96 2.196590 6 Li py 42 2.075252 3 H s + 8 -1.940471 1 Li py 15 1.722999 1 Li px + + Vector 111 Occ=0.000000D+00 E= 9.282881D-01 + MO Center= 7.0D-02, -7.1D-02, 7.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.004817 6 Li s 14 2.908254 1 Li s + 123 2.492169 7 Li s 65 2.475410 5 Li s + 32 -2.136502 2 H s 52 -2.137317 4 H s + 149 -1.702409 8 H s 69 -1.528654 5 Li s + 127 -1.533161 7 Li s 43 1.232209 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.095279D+00 + MO Center= 2.2D-02, 1.1D+00, 2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.394004 1 Li s 102 -4.392006 6 Li s + 6 1.888140 1 Li s 94 -1.850834 6 Li s + 149 -1.689713 8 H s 42 1.670498 3 H s + 10 1.030871 1 Li s 41 1.008882 3 H s + 148 -1.010684 8 H s 47 0.977879 3 H px + + Vector 113 Occ=0.000000D+00 E= 1.132205D+00 + MO Center= -1.3D-02, -6.3D-01, -2.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.119849 6 Li s 6 3.066993 1 Li s + 65 -2.956565 5 Li s 123 -2.931725 7 Li s + 69 -1.656959 5 Li s 127 -1.647419 7 Li s + 112 -1.209422 6 Li dxx 117 -1.196031 6 Li dzz + 24 -1.189756 1 Li dxx 29 -1.179120 1 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.161207D+00 + MO Center= -1.0D-02, 9.4D-02, -6.0D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.571843 5 Li s 123 -4.484554 7 Li s + 69 1.868795 5 Li s 73 -1.788940 5 Li s + 127 -1.772481 7 Li s 131 1.658973 7 Li s + 88 -1.412641 5 Li dzz 141 1.414572 7 Li dxx + 144 1.274876 7 Li dyy 86 -1.267732 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.162402D+00 + MO Center= -7.1D-02, -1.5D-01, -2.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.807689 6 Li s 131 2.689499 7 Li s + 10 2.600242 1 Li s 73 2.603183 5 Li s + 6 2.580028 1 Li s 14 -2.452650 1 Li s + 123 -2.413377 7 Li s 127 -2.219237 7 Li s + 65 -2.205453 5 Li s 69 -2.133723 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.163192D+00 + MO Center= 7.9D-02, 8.1D-01, 4.9D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.248964 7 Li s 65 1.208748 5 Li s + 81 0.993455 5 Li dyz 136 -0.980422 7 Li dxy + 87 -0.803116 5 Li dyz 142 0.800378 7 Li dxy + 78 0.755014 5 Li dxy 83 -0.712438 5 Li dxx + 146 0.714844 7 Li dzz 139 -0.696414 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.167727D+00 + MO Center= 1.7D-02, 3.3D-01, 9.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.623858 6 Li s 98 3.474063 6 Li s + 14 -3.386457 1 Li s 6 -3.252451 1 Li s + 10 -3.060789 1 Li s 102 3.034324 6 Li s + 115 -1.288803 6 Li dyy 27 1.190833 1 Li dyy + 112 -1.153622 6 Li dxx 117 -1.154931 6 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.192443D+00 + MO Center= -2.3D-02, -6.4D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.924385 6 Li s 14 1.803819 1 Li s + 6 -0.725493 1 Li s 94 0.726710 6 Li s + 21 0.659049 1 Li dyy 109 -0.626670 6 Li dyy + 96 0.494563 6 Li py 108 -0.472753 6 Li dxz + 115 0.448029 6 Li dyy 27 -0.433282 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.208459D+00 + MO Center= -2.0D-02, -7.8D-03, -2.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.657751 1 Li dyz 19 0.644408 1 Li dxy + 110 0.601861 6 Li dyz 107 -0.596817 6 Li dxy + 28 0.591235 1 Li dyz 25 -0.585060 1 Li dxy + 116 -0.555066 6 Li dyz 113 0.547006 6 Li dxy + 9 0.433412 1 Li pz 77 -0.435406 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.221715D+00 + MO Center= 3.6D-03, 3.3D-01, -2.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.281747 6 Li s 14 -4.298227 1 Li s + 6 3.122964 1 Li s 69 2.800631 5 Li s + 127 2.804076 7 Li s 123 2.198700 7 Li s + 65 2.183619 5 Li s 150 -2.125951 8 H s + 98 -1.871070 6 Li s 95 1.551755 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.222499D+00 + MO Center= -1.8D-02, -1.1D+00, -2.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -0.685040 6 Li dyz 113 0.654133 6 Li dxy + 25 -0.636215 1 Li dxy 110 0.635715 6 Li dyz + 28 0.628922 1 Li dyz 107 -0.611274 6 Li dxy + 18 0.590773 1 Li dxx 19 0.588279 1 Li dxy + 23 -0.587520 1 Li dzz 29 0.588830 1 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.223946D+00 + MO Center= 2.7D-02, -1.0D-01, 9.6D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.595666 1 Li s 102 -7.234193 6 Li s + 94 3.894768 6 Li s 6 -2.419314 1 Li s + 7 -2.076725 1 Li px 9 -2.067836 1 Li pz + 10 -2.076040 1 Li s 69 1.900190 5 Li s + 127 1.901966 7 Li s 43 -1.877801 3 H s + + Vector 123 Occ=0.000000D+00 E= 1.240576D+00 + MO Center= 4.0D-01, 3.1D-01, 4.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.532075 5 Li s 65 -1.233799 5 Li s + 97 -1.125514 6 Li pz 68 -0.979936 5 Li pz + 116 -0.967071 6 Li dyz 67 0.859207 5 Li py + 95 0.799059 6 Li px 113 0.766706 6 Li dxy + 137 -0.767699 7 Li dxz 87 0.748470 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.241197D+00 + MO Center= -1.7D-01, -1.0D-01, 1.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.770819 1 Li s 123 2.711993 7 Li s + 65 2.469805 5 Li s 131 -2.434737 7 Li s + 73 -2.040564 5 Li s 102 1.719401 6 Li s + 124 1.476717 7 Li px 126 -1.432583 7 Li pz + 8 -1.424858 1 Li py 96 -1.363926 6 Li py + + Vector 125 Occ=0.000000D+00 E= 1.243022D+00 + MO Center= -2.5D-01, 8.7D-02, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.008437 1 Li pz 7 -0.908991 1 Li px + 28 0.874052 1 Li dyz 25 -0.817462 1 Li dxy + 126 0.705860 7 Li pz 22 -0.691122 1 Li dyz + 19 0.685072 1 Li dxy 131 0.666945 7 Li s + 66 -0.565811 5 Li px 145 -0.562826 7 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.276086D+00 + MO Center= 6.3D-04, -7.1D-01, 5.1D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.480959 1 Li s 94 -4.395573 6 Li s + 14 2.049910 1 Li s 102 -2.013108 6 Li s + 27 -1.808569 1 Li dyy 115 1.797566 6 Li dyy + 29 -1.259539 1 Li dzz 24 -1.240570 1 Li dxx + 98 -1.239322 6 Li s 117 1.182358 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.290782D+00 + MO Center= -7.0D-03, -4.5D-01, -1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.279333 4 H s 32 1.268293 2 H s + 53 1.243687 4 H s 33 -1.226113 2 H s + 143 0.884315 7 Li dxz 85 -0.879181 5 Li dxz + 126 0.797578 7 Li pz 66 -0.778588 5 Li px + 68 0.778634 5 Li pz 124 -0.770030 7 Li px + + Vector 128 Occ=0.000000D+00 E= 1.298090D+00 + MO Center= 3.7D-02, 6.3D-01, -2.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.242047 5 Li s 131 -1.153109 7 Li s + 67 0.827087 5 Li py 79 -0.829079 5 Li dxz + 125 -0.813130 7 Li py 137 0.815789 7 Li dxz + 85 0.664947 5 Li dxz 69 -0.650214 5 Li s + 143 -0.648228 7 Li dxz 127 0.630209 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.311512D+00 + MO Center= -6.1D-02, -1.9D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.433952 7 Li s 102 2.418996 6 Li s + 14 2.384264 1 Li s 73 -2.367249 5 Li s + 33 1.641489 2 H s 53 1.623879 4 H s + 10 -1.213637 1 Li s 98 -1.150855 6 Li s + 32 -1.071652 2 H s 52 -1.046625 4 H s + + Vector 130 Occ=0.000000D+00 E= 1.357354D+00 + MO Center= 3.3D-02, 6.4D-01, 3.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.915498 1 Li s 102 -4.700301 6 Li s + 150 -1.765045 8 H s 43 1.704594 3 H s + 149 1.473606 8 H s 42 -1.465713 3 H s + 154 -1.115003 8 H px 47 -1.104198 3 H px + 156 -1.095633 8 H pz 49 -1.085941 3 H pz + + Vector 131 Occ=0.000000D+00 E= 1.409054D+00 + MO Center= 8.5D-03, -3.1D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.724200 1 Li s 94 2.723346 6 Li s + 127 -2.340976 7 Li s 69 -2.315213 5 Li s + 98 1.751924 6 Li s 10 1.734254 1 Li s + 102 -1.680497 6 Li s 131 1.553828 7 Li s + 73 1.464061 5 Li s 14 -1.448895 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.421237D+00 + MO Center= -1.9D-02, -4.4D-01, 1.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.046980 5 Li s 131 -3.006574 7 Li s + 53 0.818777 4 H s 33 -0.805753 2 H s + 69 -0.796309 5 Li s 127 0.721611 7 Li s + 85 0.641975 5 Li dxz 66 0.636650 5 Li px + 143 -0.638717 7 Li dxz 68 -0.630675 5 Li pz + + Vector 133 Occ=0.000000D+00 E= 1.554019D+00 + MO Center= 5.4D-02, 2.0D-01, -8.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.670808 5 Li s 123 12.704762 7 Li s + 6 11.845688 1 Li s 94 11.552509 6 Li s + 83 -4.977309 5 Li dxx 88 -4.990453 5 Li dzz + 86 -4.817157 5 Li dyy 141 -4.641032 7 Li dxx + 146 -4.655174 7 Li dzz 144 -4.467128 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.556058D+00 + MO Center= -5.0D-02, 9.6D-01, 8.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.601870 7 Li s 65 16.906077 5 Li s + 144 6.370307 7 Li dyy 146 6.186745 7 Li dzz + 86 -6.133147 5 Li dyy 141 6.142364 7 Li dxx + 83 -5.917862 5 Li dxx 88 -5.896742 5 Li dzz + 119 3.075086 7 Li s 61 -2.952881 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.632619D+00 + MO Center= 6.8D-02, -1.1D+00, 6.1D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.336854 6 Li s 6 -13.734378 1 Li s + 102 10.984422 6 Li s 14 -10.881068 1 Li s + 112 -6.696960 6 Li dxx 117 -6.666890 6 Li dzz + 24 6.144195 1 Li dxx 29 6.121097 1 Li dzz + 115 -6.115888 6 Li dyy 27 5.462462 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.646985D+00 + MO Center= -9.4D-02, -4.3D-01, -8.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.432981 1 Li s 94 12.971083 6 Li s + 123 -9.418717 7 Li s 65 -9.346202 5 Li s + 27 -5.708533 1 Li dyy 24 -5.492506 1 Li dxx + 29 -5.496478 1 Li dzz 115 -5.182907 6 Li dyy + 112 -4.815146 6 Li dxx 117 -4.813278 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.308732D+00 + MO Center= 5.2D-02, 1.6D+00, 6.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.655195 8 H s 41 2.607834 3 H s + 94 1.959131 6 Li s 6 -1.810885 1 Li s + 42 -1.597015 3 H s 149 1.588944 8 H s + 150 -1.250672 8 H s 43 1.191101 3 H s + 147 1.181311 8 H s 40 -1.153185 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.327617D+00 + MO Center= -1.9D-02, -1.1D+00, -3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.082610 2 H s 52 2.089206 4 H s + 33 -1.879689 2 H s 53 -1.883635 4 H s + 31 -1.841975 2 H s 51 -1.846921 4 H s + 69 1.463389 5 Li s 127 1.467052 7 Li s + 14 -1.312340 1 Li s 131 1.301623 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.371536D+00 + MO Center= -2.5D-02, -1.1D+00, -2.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.018568 2 H s 52 2.014257 4 H s + 31 1.856104 2 H s 51 -1.851441 4 H s + 33 1.545786 2 H s 53 -1.541182 4 H s + 73 -1.314682 5 Li s 131 1.319746 7 Li s + 30 -1.151557 2 H s 50 1.148613 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.473361D+00 + MO Center= 3.4D-02, 1.6D+00, 4.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.543900 5 Li s 127 2.547924 7 Li s + 43 -2.264096 3 H s 150 -2.153880 8 H s + 41 -1.951080 3 H s 148 -1.906349 8 H s + 42 1.783721 3 H s 149 1.742009 8 H s + 10 -1.437062 1 Li s 98 -1.424271 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.399127D+00 + MO Center= 4.1D-02, 1.7D+00, 4.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.849096 5 Li s 123 0.849098 7 Li s + 44 0.645508 3 H px 151 -0.638415 8 H px + 46 0.635016 3 H pz 153 -0.627018 8 H pz + 47 -0.455458 3 H px 154 0.453735 8 H px + 49 -0.447937 3 H pz 156 0.445749 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.730708D+00 + MO Center= 5.2D-02, 1.7D+00, 6.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.649344 8 H pz 151 -0.639176 8 H px + 46 -0.633568 3 H pz 44 0.622192 3 H px + 156 -0.538835 8 H pz 154 0.529631 8 H px + 49 0.526548 3 H pz 47 -0.517979 3 H px + 124 0.180397 7 Li px 68 -0.170832 5 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.738402D+00 + MO Center= -2.5D-01, 7.4D-01, -2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.148192 6 Li s 14 -1.647397 1 Li s + 42 -1.182591 3 H s 94 -1.059510 6 Li s + 45 -1.021869 3 H py 6 -0.913211 1 Li s + 48 0.812852 3 H py 98 -0.718586 6 Li s + 96 -0.700876 6 Li py 32 0.570861 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.738892D+00 + MO Center= 2.9D-01, 5.5D-01, 2.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.885284 1 Li s 102 -1.398440 6 Li s + 149 -1.208244 8 H s 6 -1.186034 1 Li s + 94 -1.031771 6 Li s 152 -1.000571 8 H py + 155 0.776597 8 H py 10 -0.694930 1 Li s + 32 0.695337 2 H s 52 0.697747 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.788368D+00 + MO Center= -1.8D-02, -6.1D-01, -2.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.978162 6 Li s 14 5.914913 1 Li s + 7 -1.222795 1 Li px 95 -1.221964 6 Li px + 9 -1.209979 1 Li pz 97 -1.194838 6 Li pz + 94 0.884481 6 Li s 6 -0.835575 1 Li s + 98 -0.767032 6 Li s 10 0.741035 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819067D+00 + MO Center= -2.5D-02, -1.1D+00, -4.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.850496 2 H s 52 -0.849339 4 H s + 54 -0.706116 4 H px 36 0.697653 2 H pz + 57 0.559244 4 H px 39 -0.552654 2 H pz + 9 -0.521948 1 Li pz 7 0.519297 1 Li px + 35 -0.469842 2 H py 55 0.471047 4 H py + + Vector 147 Occ=0.000000D+00 E= 3.819318D+00 + MO Center= -5.8D-03, -1.1D+00, -2.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.253001 2 H s 52 -1.251249 4 H s + 34 -0.650104 2 H px 56 0.647766 4 H pz + 55 0.639968 4 H py 35 -0.634822 2 H py + 58 -0.528368 4 H py 38 0.524819 2 H py + 37 0.520594 2 H px 59 -0.519162 4 H pz + + Vector 148 Occ=0.000000D+00 E= 3.840296D+00 + MO Center= 2.1D-02, 4.8D-01, -6.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.256687 5 Li s 131 -1.241154 7 Li s + 65 -0.641102 5 Li s 123 0.632174 7 Li s + 69 0.580530 5 Li s 127 -0.570922 7 Li s + 32 0.508504 2 H s 52 -0.504681 4 H s + 66 0.504498 5 Li px 126 -0.503524 7 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.845632D+00 + MO Center= -4.5D-02, -1.1D+00, 3.7D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885952 1 Li s 131 -0.793812 7 Li s + 73 -0.761108 5 Li s 125 -0.696674 7 Li py + 35 0.691604 2 H py 102 0.686112 6 Li s + 67 -0.681484 5 Li py 55 0.677091 4 H py + 38 -0.558874 2 H py 58 -0.546669 4 H py + + Vector 150 Occ=0.000000D+00 E= 3.880224D+00 + MO Center= 4.0D-03, -4.5D-03, -2.3D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.454165 5 Li py 125 -0.452720 7 Li py + 36 0.432273 2 H pz 54 -0.425562 4 H px + 46 -0.419628 3 H pz 56 0.419592 4 H pz + 73 0.415546 5 Li s 34 -0.412443 2 H px + 44 0.412488 3 H px 131 -0.412442 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.911298D+00 + MO Center= 1.1D-02, 2.6D-01, 8.7D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.040539 2 H s 52 1.044493 4 H s + 42 1.014991 3 H s 149 1.002904 8 H s + 69 0.717059 5 Li s 127 0.720409 7 Li s + 65 -0.680461 5 Li s 123 -0.678456 7 Li s + 45 0.652392 3 H py 152 0.637839 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.102612D+00 + MO Center= 4.3D-02, 1.7D+00, 5.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.267700 3 H s 149 -1.272418 8 H s + 43 -0.842497 3 H s 94 0.822323 6 Li s + 150 0.814895 8 H s 6 -0.795338 1 Li s + 154 0.760199 8 H px 47 0.755223 3 H px + 156 0.747592 8 H pz 49 0.741881 3 H pz + + Vector 153 Occ=0.000000D+00 E= 4.330702D+00 + MO Center= 2.6D-02, 5.5D-01, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.982999 5 Li s 123 2.968826 7 Li s + 94 -1.470321 6 Li s 6 -1.344946 1 Li s + 60 -1.039273 5 Li s 118 -1.034828 7 Li s + 61 0.856294 5 Li s 119 0.853129 7 Li s + 86 -0.686008 5 Li dyy 144 -0.682707 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.351051D+00 + MO Center= -4.6D-02, -1.1D+00, -5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.279476 1 Li s 94 -3.201544 6 Li s + 14 -1.434954 1 Li s 102 1.429971 6 Li s + 1 -1.171588 1 Li s 89 1.142389 6 Li s + 2 1.010642 1 Li s 90 -0.986494 6 Li s + 10 -0.831228 1 Li s 98 0.834100 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.373658D+00 + MO Center= 1.2D-02, 9.6D-01, 1.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.937673 5 Li s 123 -2.942432 7 Li s + 60 -1.121857 5 Li s 118 1.123213 7 Li s + 61 0.924638 5 Li s 119 -0.925937 7 Li s + 73 0.781879 5 Li s 131 -0.782946 7 Li s + 88 -0.759488 5 Li dzz 83 -0.755172 5 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.419241D+00 + MO Center= -8.1D-03, -7.6D-01, -4.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.623142 6 Li s 6 2.589806 1 Li s + 89 -1.044328 6 Li s 1 -1.030147 1 Li s + 123 0.944965 7 Li s 65 0.924848 5 Li s + 90 0.867545 6 Li s 2 0.853869 1 Li s + 106 -0.673452 6 Li dxx 111 -0.672926 6 Li dzz DFT Final Beta Molecular Orbital Analysis @@ -14556,943 +22739,1558 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587362 5 Li s 61 0.432758 5 Li s + 65 0.095697 5 Li s 83 -0.047085 5 Li dxx + 88 -0.047061 5 Li dzz 86 -0.045135 5 Li dyy + 131 0.034505 7 Li s 69 0.027942 5 Li s Vector 2 Occ=1.000000D+00 E=-1.788878D+00 MO Center= -1.4D+00, 9.2D-01, 1.5D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587354 7 Li s 119 0.432793 7 Li s + 118 0.587355 7 Li s 119 0.432793 7 Li s + 123 0.095959 7 Li s 146 -0.047015 7 Li dzz + 141 -0.046687 7 Li dxx 144 -0.045084 7 Li dyy + 73 0.035031 5 Li s 127 0.027916 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.772529D+00 + Vector 3 Occ=1.000000D+00 E=-1.772530D+00 MO Center= -6.2D-01, -1.1D+00, -6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.525038 1 Li s 2 0.385995 1 Li s - 89 0.263375 6 Li s 90 0.194760 6 Li s + 1 0.525068 1 Li s 2 0.386017 1 Li s + 89 0.263317 6 Li s 90 0.194717 6 Li s + 6 0.089795 1 Li s 102 -0.056968 6 Li s + 94 0.053237 6 Li s 24 -0.044272 1 Li dxx + 27 -0.044145 1 Li dyy 29 -0.044250 1 Li dzz - Vector 4 Occ=1.000000D+00 E=-1.772085D+00 + Vector 4 Occ=1.000000D+00 E=-1.772086D+00 MO Center= 5.8D-01, -1.1D+00, 5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.525401 6 Li s 90 0.384658 6 Li s - 1 -0.264092 1 Li s 2 -0.192201 1 Li s + 89 0.525430 6 Li s 90 0.384680 6 Li s + 1 -0.264034 1 Li s 2 -0.192158 1 Li s + 14 -0.112477 1 Li s 102 0.097930 6 Li s + 94 0.079199 6 Li s 112 -0.050030 6 Li dxx + 117 -0.049777 6 Li dzz 98 0.047619 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.930166D-01 + Vector 5 Occ=1.000000D+00 E=-3.930137D-01 MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.236080 3 H s 148 0.235372 8 H s - 42 0.189904 3 H s 149 0.189309 8 H s + 41 0.236080 3 H s 148 0.235373 8 H s + 42 0.189896 3 H s 149 0.189302 8 H s + 40 0.148550 3 H s 147 0.148361 8 H s + 69 0.134922 5 Li s 127 0.135143 7 Li s + 65 0.133626 5 Li s 123 0.133641 7 Li s Vector 6 Occ=1.000000D+00 E=-2.854778D-01 MO Center= -1.8D-02, -9.7D-01, -2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.233519 2 H s 52 0.233873 4 H s - 6 0.185039 1 Li s 94 0.185162 6 Li s - 31 0.172637 2 H s 51 0.172858 4 H s + 32 0.233514 2 H s 52 0.233869 4 H s + 6 0.185035 1 Li s 94 0.185157 6 Li s + 31 0.172637 2 H s 51 0.172859 4 H s + 30 0.115479 2 H s 50 0.115614 4 H s + 65 0.090939 5 Li s 123 0.090878 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.641749D-01 + Vector 7 Occ=1.000000D+00 E=-2.641752D-01 MO Center= -2.1D-02, -1.0D+00, -2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254989 2 H s 52 -0.254853 4 H s - 31 0.194306 2 H s 51 -0.194104 4 H s + 32 0.254990 2 H s 52 -0.254853 4 H s + 31 0.194306 2 H s 51 -0.194103 4 H s + 65 -0.145126 5 Li s 123 0.145221 7 Li s + 30 0.126924 2 H s 50 -0.126784 4 H s + 9 0.056338 1 Li pz 97 0.055918 6 Li pz - Vector 8 Occ=0.000000D+00 E=-1.609487D-01 + Vector 8 Occ=0.000000D+00 E=-1.609489D-01 MO Center= -4.2D-02, 4.7D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.909881 6 Li s 14 0.904207 1 Li s - 150 0.442396 8 H s 43 -0.436179 3 H s - 6 -0.350826 1 Li s 94 0.352521 6 Li s - 149 0.163196 8 H s 42 -0.161773 3 H s + 102 -0.904162 6 Li s 14 0.898474 1 Li s + 150 0.442342 8 H s 43 -0.436108 3 H s + 6 -0.350865 1 Li s 94 0.352557 6 Li s + 149 0.163217 8 H s 42 -0.161794 3 H s + 148 0.148287 8 H s 41 -0.147127 3 H s - Vector 9 Occ=0.000000D+00 E=-1.548301D-01 + Vector 9 Occ=0.000000D+00 E=-1.548285D-01 MO Center= 2.3D-01, 1.6D+00, -5.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.643139 5 Li s 127 0.602823 7 Li s - 65 0.221546 5 Li s 123 0.203279 7 Li s - 53 -0.151688 4 H s + 69 0.642778 5 Li s 127 0.602464 7 Li s + 65 0.221620 5 Li s 123 0.203342 7 Li s + 53 -0.151361 4 H s 33 -0.140560 2 H s + 14 0.119852 1 Li s 43 -0.105002 3 H s + 7 -0.092912 1 Li px 9 -0.089459 1 Li pz - Vector 10 Occ=0.000000D+00 E=-1.529430D-01 + Vector 10 Occ=0.000000D+00 E=-1.529419D-01 MO Center= -1.1D-01, 1.8D+00, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.612166 7 Li s 69 0.566726 5 Li s - 123 -0.258609 7 Li s 65 0.244769 5 Li s - 33 0.162509 2 H s 125 -0.157906 7 Li py - 67 0.153281 5 Li py 53 -0.151644 4 H s + 127 -0.611793 7 Li s 69 0.566359 5 Li s + 123 -0.258646 7 Li s 65 0.244793 5 Li s + 33 0.162454 2 H s 125 -0.157843 7 Li py + 67 0.153223 5 Li py 53 -0.151608 4 H s + 126 -0.104652 7 Li pz 124 0.097313 7 Li px - Vector 11 Occ=0.000000D+00 E=-1.323188D-01 + Vector 11 Occ=0.000000D+00 E=-1.323163D-01 MO Center= -9.6D-02, -1.5D+00, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.506090 1 Li s 98 0.491549 6 Li s - 33 -0.394317 2 H s 53 -0.395155 4 H s - 102 0.379650 6 Li s 14 0.372321 1 Li s - 73 -0.326652 5 Li s 131 -0.327830 7 Li s - 7 -0.152448 1 Li px 9 -0.150506 1 Li pz + 10 0.505214 1 Li s 98 0.490455 6 Li s + 33 -0.394114 2 H s 53 -0.394952 4 H s + 102 0.380827 6 Li s 14 0.376538 1 Li s + 73 -0.329612 5 Li s 131 -0.330801 7 Li s + 7 -0.152365 1 Li px 9 -0.150423 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.213518D-01 + Vector 12 Occ=0.000000D+00 E=-1.213495D-01 MO Center= 5.2D-02, -7.1D-01, 4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.864293 8 H s 43 0.856103 3 H s - 98 0.736037 6 Li s 10 -0.720238 1 Li s - 102 0.471915 6 Li s 14 -0.458977 1 Li s - 42 0.222753 3 H s 149 -0.222504 8 H s - 41 0.155987 3 H s 148 -0.155584 8 H s + 150 -0.863873 8 H s 43 0.855652 3 H s + 98 0.734516 6 Li s 10 -0.718839 1 Li s + 102 0.486527 6 Li s 14 -0.473765 1 Li s + 42 0.222838 3 H s 149 -0.222576 8 H s + 41 0.156000 3 H s 148 -0.155599 8 H s - Vector 13 Occ=0.000000D+00 E=-1.073568D-01 - MO Center= 6.7D-04, 3.2D-01, -1.9D-03, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.073504D-01 + MO Center= 7.0D-04, 3.2D-01, -1.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.368961 7 Li px 70 0.366233 5 Li px - 72 0.364467 5 Li pz 130 -0.360343 7 Li pz - 13 0.184717 1 Li pz 11 -0.182182 1 Li px - 101 -0.182514 6 Li pz 99 0.179606 6 Li px + 128 -0.369443 7 Li px 70 0.366672 5 Li px + 72 0.364949 5 Li pz 130 -0.360779 7 Li pz + 13 0.185025 1 Li pz 11 -0.182481 1 Li px + 101 -0.182786 6 Li pz 99 0.179870 6 Li px + 9 0.109840 1 Li pz 105 -0.109964 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.058153D-01 + Vector 14 Occ=0.000000D+00 E=-1.058063D-01 MO Center= -4.2D-02, -1.3D+00, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.730016 6 Li s 10 0.662996 1 Li s - 12 0.650909 1 Li py 100 0.641718 6 Li py - 131 -0.506602 7 Li s 73 -0.502492 5 Li s - 14 0.442229 1 Li s 102 0.439301 6 Li s - 53 -0.306585 4 H s 33 -0.304852 2 H s + 98 0.731386 6 Li s 10 0.664765 1 Li s + 12 0.651627 1 Li py 100 0.642267 6 Li py + 131 -0.483136 7 Li s 73 -0.479088 5 Li s + 14 0.421453 1 Li s 102 0.413206 6 Li s + 53 -0.306314 4 H s 33 -0.304581 2 H s - Vector 15 Occ=0.000000D+00 E=-9.505811D-02 + Vector 15 Occ=0.000000D+00 E=-9.501717D-02 MO Center= 5.5D-02, 1.6D+00, 2.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.831337 1 Li s 102 0.818109 6 Li s - 131 -0.810647 7 Li s 73 -0.801036 5 Li s - 71 -0.545258 5 Li py 129 -0.544567 7 Li py - 53 -0.483018 4 H s 33 -0.477172 2 H s - 72 -0.402726 5 Li pz 128 -0.390209 7 Li px + 14 0.848790 1 Li s 102 0.837175 6 Li s + 131 -0.827165 7 Li s 73 -0.817069 5 Li s + 71 -0.551016 5 Li py 129 -0.550323 7 Li py + 53 -0.488306 4 H s 33 -0.482409 2 H s + 72 -0.405117 5 Li pz 128 -0.392500 7 Li px - Vector 16 Occ=0.000000D+00 E=-8.985996D-02 - MO Center= -2.5D-02, -7.9D-01, 2.6D-03, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.982998D-02 + MO Center= -2.5D-02, -7.8D-01, 2.9D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.393444 5 Li s 131 -1.380522 7 Li s - 33 0.742075 2 H s 53 -0.736775 4 H s - 69 -0.681122 5 Li s 127 0.684138 7 Li s - 129 0.477027 7 Li py 71 -0.468111 5 Li py - 72 -0.416685 5 Li pz 128 0.412783 7 Li px + 73 1.452861 5 Li s 131 -1.439817 7 Li s + 33 0.745878 2 H s 53 -0.740474 4 H s + 69 -0.685066 5 Li s 127 0.688106 7 Li s + 129 0.478824 7 Li py 71 -0.469771 5 Li py + 72 -0.418405 5 Li pz 128 0.414516 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.721400D-02 - MO Center= 2.3D-02, 1.6D+00, 3.1D-02, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.708799D-02 + MO Center= 2.3D-02, 1.5D+00, 3.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.968773 1 Li s 102 1.899461 6 Li s - 98 -1.860847 6 Li s 10 1.837464 1 Li s - 150 -1.095395 8 H s 43 1.085880 3 H s - 128 0.606061 7 Li px 70 0.602404 5 Li px - 72 0.596495 5 Li pz 130 0.592064 7 Li pz + 14 2.303754 1 Li s 102 -2.238831 6 Li s + 98 1.892422 6 Li s 10 -1.868007 1 Li s + 150 1.112965 8 H s 43 -1.103448 3 H s + 128 -0.614793 7 Li px 70 -0.610997 5 Li px + 72 -0.605131 5 Li pz 130 -0.600522 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.122307D-02 - MO Center= 7.6D-03, 5.4D-01, 5.0D-03, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.104355D-02 + MO Center= 6.8D-03, 5.2D-01, 3.5D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.233339 5 Li s 131 4.223955 7 Li s - 14 -3.410504 1 Li s 102 -3.386316 6 Li s - 10 -1.768773 1 Li s 98 -1.773010 6 Li s - 69 0.845195 5 Li s 127 0.839611 7 Li s - 75 -0.805188 5 Li py 133 -0.802057 7 Li py + 73 4.183074 5 Li s 131 4.173429 7 Li s + 14 -3.369532 1 Li s 102 -3.335587 6 Li s + 10 -1.793277 1 Li s 98 -1.795069 6 Li s + 69 0.851237 5 Li s 127 0.845550 7 Li s + 75 -0.812078 5 Li py 133 -0.808988 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.845021D-02 - MO Center= -3.4D-02, -6.4D-01, -3.3D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.839122D-02 + MO Center= -3.4D-02, -6.3D-01, -3.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.744434 1 Li pz 11 0.732646 1 Li px - 101 -0.722690 6 Li pz 99 0.711757 6 Li px - 72 0.697755 5 Li pz 128 -0.685278 7 Li px - 130 0.663349 7 Li pz 70 -0.652833 5 Li px - 33 0.597052 2 H s 53 -0.597198 4 H s + 13 -0.751659 1 Li pz 11 0.739847 1 Li px + 101 -0.729778 6 Li pz 99 0.718686 6 Li px + 72 0.699628 5 Li pz 128 -0.687367 7 Li px + 130 0.665391 7 Li pz 70 -0.654542 5 Li px + 131 -0.643589 7 Li s 33 0.607662 2 H s - Vector 20 Occ=0.000000D+00 E=-6.134046D-02 - MO Center= -4.9D-02, -2.5D+00, -4.7D-03, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.120691D-02 + MO Center= -5.7D-02, -2.4D+00, 3.8D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.306686 6 Li s 14 5.009035 1 Li s - 12 -1.541041 1 Li py 100 1.485583 6 Li py - 16 -1.180641 1 Li py 103 1.113890 6 Li px - 104 1.071807 6 Li py 17 1.021201 1 Li pz - 105 1.014902 6 Li pz 15 0.958537 1 Li px + 102 -5.584050 6 Li s 14 5.276445 1 Li s + 12 -1.563810 1 Li py 100 1.507820 6 Li py + 103 1.150957 6 Li px 16 -1.110042 1 Li py + 17 1.059803 1 Li pz 105 1.026276 6 Li pz + 104 0.996885 6 Li py 15 0.972619 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.116440D-02 - MO Center= 4.2D-02, -7.4D-01, -2.4D-02, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.107228D-02 + MO Center= 5.0D-02, -7.3D-01, -3.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.374154 6 Li pz 15 1.329868 1 Li px - 17 -1.284283 1 Li pz 101 1.275309 6 Li pz - 103 -1.278992 6 Li px 11 1.234351 1 Li px - 13 -1.225856 1 Li pz 99 -1.218378 6 Li px - 128 -0.870795 7 Li px 130 -0.866761 7 Li pz + 105 1.339955 6 Li pz 15 1.296484 1 Li px + 101 1.292204 6 Li pz 11 1.249689 1 Li px + 13 -1.230654 1 Li pz 17 -1.225293 1 Li pz + 99 -1.222312 6 Li px 103 -1.219049 6 Li px + 128 -0.881534 7 Li px 130 -0.877545 7 Li pz - Vector 22 Occ=0.000000D+00 E=-5.797893D-02 - MO Center= 1.2D-01, 2.0D+00, -3.8D-02, r^2= 4.5D+01 + Vector 22 Occ=0.000000D+00 E=-5.763424D-02 + MO Center= 1.2D-01, 1.9D+00, -3.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.796926 1 Li s 102 4.685030 6 Li s - 73 -4.584686 5 Li s 131 -4.595623 7 Li s - 10 2.752422 1 Li s 98 2.748296 6 Li s - 69 -2.112489 5 Li s 127 -2.078250 7 Li s - 75 1.119912 5 Li py 133 1.089772 7 Li py + 14 4.622210 1 Li s 102 4.434219 6 Li s + 73 -4.357427 5 Li s 131 -4.374481 7 Li s + 10 2.832369 1 Li s 98 2.821321 6 Li s + 69 -2.197394 5 Li s 127 -2.162038 7 Li s + 75 1.055332 5 Li py 133 1.028155 7 Li py - Vector 23 Occ=0.000000D+00 E=-5.689065D-02 - MO Center= -3.0D-02, 3.7D+00, 1.5D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.644397D-02 + MO Center= -1.9D-02, 3.6D+00, 1.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.036800 7 Li s 69 0.974914 5 Li s - 73 -0.702791 5 Li s 129 0.693930 7 Li py - 133 0.693188 7 Li py 53 -0.667434 4 H s - 71 -0.667436 5 Li py 75 -0.633186 5 Li py - 33 0.620293 2 H s 131 0.416065 7 Li s + 73 -1.146162 5 Li s 127 -1.121614 7 Li s + 69 1.060005 5 Li s 131 0.785125 7 Li s + 129 0.740322 7 Li py 53 -0.721757 4 H s + 71 -0.710807 5 Li py 33 0.659181 2 H s + 133 0.609155 7 Li py 75 -0.536913 5 Li py - Vector 24 Occ=0.000000D+00 E=-5.627984D-02 - MO Center= -3.8D-05, -3.5D+00, -6.4D-03, r^2= 2.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.602748D-02 + MO Center= -1.4D-02, -3.4D+00, -1.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.449757 1 Li s 102 9.308753 6 Li s - 73 -8.997786 5 Li s 131 -9.010215 7 Li s - 10 1.797728 1 Li s 75 1.652850 5 Li py - 133 1.631267 7 Li py 33 -1.586116 2 H s - 98 1.593702 6 Li s 53 -1.574579 4 H s + 14 9.723561 1 Li s 102 9.701045 6 Li s + 73 -9.317577 5 Li s 131 -9.347618 7 Li s + 10 1.778983 1 Li s 75 1.681360 5 Li py + 133 1.656135 7 Li py 33 -1.638047 2 H s + 53 -1.619633 4 H s 98 1.558618 6 Li s - Vector 25 Occ=0.000000D+00 E=-5.468278D-02 - MO Center= -2.5D-01, -4.7D-01, -2.4D-01, r^2= 3.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.433109D-02 + MO Center= -2.3D-01, -4.6D-01, -2.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.865657 8 H s 43 2.702468 3 H s - 98 1.813861 6 Li s 10 -1.683472 1 Li s - 14 1.313002 1 Li s 16 0.909399 1 Li py - 104 -0.801170 6 Li py 99 -0.781658 6 Li px - 101 -0.775251 6 Li pz 11 -0.755256 1 Li px + 150 -2.937725 8 H s 14 2.829253 1 Li s + 43 2.770648 3 H s 102 -1.982806 6 Li s + 98 1.949861 6 Li s 10 -1.821456 1 Li s + 16 0.936344 1 Li py 104 -0.835142 6 Li py + 99 -0.820659 6 Li px 101 -0.813386 6 Li pz - Vector 26 Occ=0.000000D+00 E=-4.959153D-02 - MO Center= 1.1D-01, -7.6D-01, 1.1D-01, r^2= 6.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.878053D-02 + MO Center= 1.0D-01, -8.8D-01, 9.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.626973 6 Li s 73 -1.549133 5 Li s - 131 -1.495287 7 Li s 14 1.446970 1 Li s - 103 0.880433 6 Li px 105 0.866808 6 Li pz - 15 -0.853857 1 Li px 17 -0.848313 1 Li pz - 53 0.765935 4 H s 33 0.756401 2 H s + 102 -1.725934 6 Li s 73 1.595901 5 Li s + 131 1.532544 7 Li s 14 -1.432322 1 Li s + 103 -0.855178 6 Li px 15 0.848959 1 Li px + 53 -0.852888 4 H s 17 0.845878 1 Li pz + 33 -0.841259 2 H s 105 -0.841694 6 Li pz - Vector 27 Occ=0.000000D+00 E=-4.813178D-02 - MO Center= -7.7D-03, 2.3D-01, -9.0D-03, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.761446D-02 + MO Center= -1.1D-02, 2.0D-01, -1.2D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.692042 5 Li px 132 -0.687722 7 Li px - 76 0.676936 5 Li pz 134 -0.677049 7 Li pz - 105 -0.563853 6 Li pz 103 0.559043 6 Li px - 17 0.543774 1 Li pz 15 -0.539815 1 Li px - 9 -0.210001 1 Li pz 97 0.210326 6 Li pz + 74 0.664385 5 Li px 132 -0.665175 7 Li px + 76 0.654213 5 Li pz 134 -0.650049 7 Li pz + 105 -0.582887 6 Li pz 103 0.579081 6 Li px + 15 -0.561894 1 Li px 17 0.564556 1 Li pz + 9 -0.214921 1 Li pz 97 0.215119 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.624702D-02 - MO Center= 1.4D-02, -8.9D-01, 3.2D-02, r^2= 4.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.571283D-02 + MO Center= -1.6D-02, -7.9D-01, 4.7D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.558192 1 Li s 102 13.427538 6 Li s - 73 -13.332304 5 Li s 131 -13.050574 7 Li s - 104 3.336752 6 Li py 16 3.240316 1 Li py - 10 2.962314 1 Li s 98 2.922612 6 Li s - 33 -2.487726 2 H s 53 -2.439326 4 H s + 14 13.162656 1 Li s 73 -13.171659 5 Li s + 102 12.899451 6 Li s 131 -12.307298 7 Li s + 104 3.234901 6 Li py 16 3.153127 1 Li py + 10 2.971443 1 Li s 98 2.929459 6 Li s + 33 -2.529099 2 H s 53 -2.388256 4 H s - Vector 29 Occ=0.000000D+00 E=-4.591493D-02 - MO Center= -1.6D-02, -1.5D+00, -5.3D-02, r^2= 4.2D+01 + Vector 29 Occ=0.000000D+00 E=-4.558466D-02 + MO Center= 7.1D-03, -1.4D+00, -7.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.553922 7 Li s 73 18.219274 5 Li s - 127 -4.927271 7 Li s 69 4.885965 5 Li s - 53 -2.850206 4 H s 33 2.802389 2 H s - 134 2.398411 7 Li pz 74 -2.319768 5 Li px - 76 2.285717 5 Li pz 132 -2.292516 7 Li px + 131 -18.453201 7 Li s 73 17.716483 5 Li s + 127 -5.072132 7 Li s 69 4.987862 5 Li s + 53 -2.895122 4 H s 33 2.768450 2 H s + 134 2.347542 7 Li pz 132 -2.241531 7 Li px + 74 -2.229939 5 Li px 76 2.196381 5 Li pz - Vector 30 Occ=0.000000D+00 E=-4.265991D-02 - MO Center= -1.6D-02, 3.7D-01, -1.6D-02, r^2= 5.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.185219D-02 + MO Center= -7.0D-03, 3.0D-01, -7.3D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.788964 8 H s 43 3.638222 3 H s - 98 2.106131 6 Li s 10 -1.930417 1 Li s - 100 1.263323 6 Li py 12 -1.144703 1 Li py - 132 -0.980513 7 Li px 15 0.965381 1 Li px - 17 0.959288 1 Li pz 76 -0.959086 5 Li pz + 150 -3.815104 8 H s 43 3.670051 3 H s + 98 2.205429 6 Li s 10 -2.046409 1 Li s + 100 1.270151 6 Li py 102 1.209910 6 Li s + 12 -1.159596 1 Li py 132 -0.952283 7 Li px + 76 -0.931800 5 Li pz 74 -0.913758 5 Li px - Vector 31 Occ=0.000000D+00 E=-3.934418D-02 - MO Center= 4.0D-02, 9.2D-01, 1.0D-02, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.816337D-02 + MO Center= 4.6D-02, 9.6D-01, -5.8D-04, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.198356 1 Li s 73 -17.970622 5 Li s - 102 18.028776 6 Li s 131 -17.932409 7 Li s - 75 3.574190 5 Li py 133 3.536871 7 Li py - 104 3.097176 6 Li py 16 3.013307 1 Li py - 134 1.702701 7 Li pz 74 1.657380 5 Li px + 14 18.266089 1 Li s 73 -17.935342 5 Li s + 102 17.883192 6 Li s 131 -17.897459 7 Li s + 75 3.577158 5 Li py 133 3.534673 7 Li py + 104 3.071804 6 Li py 16 3.010903 1 Li py + 134 1.715883 7 Li pz 74 1.667690 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.699455D-02 - MO Center= -1.1D-02, -2.7D-01, 2.1D-02, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.628875D-02 + MO Center= -1.9D-02, -3.6D-01, 2.8D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.961085 5 Li s 127 -2.967968 7 Li s - 133 2.069451 7 Li py 75 -2.021542 5 Li py - 76 -1.492171 5 Li pz 132 1.441854 7 Li px - 74 1.401950 5 Li px 134 -1.397497 7 Li pz - 130 0.975368 7 Li pz 70 -0.954379 5 Li px + 69 2.846162 5 Li s 127 -2.854047 7 Li s + 133 2.021378 7 Li py 75 -1.966139 5 Li py + 76 -1.425242 5 Li pz 132 1.373498 7 Li px + 74 1.337235 5 Li px 134 -1.327594 7 Li pz + 130 0.934695 7 Li pz 70 -0.913795 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.208454D-02 - MO Center= 5.3D-03, 8.9D-01, 9.4D-03, r^2= 9.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.076924D-02 + MO Center= 1.0D-02, 9.7D-01, 1.4D-02, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -64.647821 6 Li s 14 64.141984 1 Li s - 15 8.433926 1 Li px 17 8.328838 1 Li pz - 103 8.320911 6 Li px 105 8.170789 6 Li pz - 104 -5.058250 6 Li py 16 4.405591 1 Li py - 132 2.779244 7 Li px 76 2.741594 5 Li pz + 102 -63.986232 6 Li s 14 63.411064 1 Li s + 15 8.292177 1 Li px 17 8.188879 1 Li pz + 103 8.184999 6 Li px 105 8.037346 6 Li pz + 104 -5.099363 6 Li py 16 4.442988 1 Li py + 132 2.811649 7 Li px 76 2.774610 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.500404D-02 - MO Center= -1.9D-02, 2.9D+00, 1.2D-01, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.406229D-02 + MO Center= 4.5D-02, 2.9D+00, 5.9D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.212071 1 Li s 131 -29.712123 7 Li s - 73 -28.406649 5 Li s 102 28.466693 6 Li s - 133 5.032095 7 Li py 104 4.942872 6 Li py - 16 4.826159 1 Li py 75 4.780733 5 Li py - 134 4.494380 7 Li pz 74 4.281377 5 Li px + 14 30.189545 1 Li s 131 -29.164189 7 Li s + 73 -28.853487 5 Li s 102 28.411682 6 Li s + 133 4.932133 7 Li py 75 4.883073 5 Li py + 104 4.890246 6 Li py 16 4.822154 1 Li py + 134 4.430910 7 Li pz 74 4.335504 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.480451D-02 - MO Center= 1.0D-01, 1.2D+00, -6.7D-02, r^2= 8.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.363684D-02 + MO Center= 3.7D-02, 1.0D+00, -2.4D-02, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.814310 5 Li s 131 -30.563347 7 Li s - 75 -6.767883 5 Li py 133 6.519608 7 Li py - 15 -4.560359 1 Li px 17 4.522055 1 Li pz - 105 4.541327 6 Li pz 103 -4.377329 6 Li px - 74 -3.462042 5 Li px 134 3.343739 7 Li pz + 73 30.797138 5 Li s 131 -30.410297 7 Li s + 75 -6.646247 5 Li py 133 6.544931 7 Li py + 17 4.675482 1 Li pz 15 -4.629207 1 Li px + 105 4.384431 6 Li pz 103 -4.283665 6 Li px + 74 -3.355028 5 Li px 134 3.363025 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.413595D-02 - MO Center= 2.2D-03, 1.6D-01, -3.2D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.300543D-02 + MO Center= -8.9D-03, 2.0D-01, -1.9D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.347562 6 Li px 17 5.292211 1 Li pz - 105 -4.888583 6 Li pz 15 -4.696836 1 Li px - 76 -3.811643 5 Li pz 74 -3.705956 5 Li px - 132 3.653369 7 Li px 134 3.418365 7 Li pz - 102 -0.981189 6 Li s 14 0.931553 1 Li s + 103 5.293414 6 Li px 105 -5.146745 6 Li pz + 17 5.032102 1 Li pz 15 -4.730416 1 Li px + 76 -3.827924 5 Li pz 132 3.814991 7 Li px + 74 -3.536675 5 Li px 134 3.403340 7 Li pz + 131 1.411809 7 Li s 73 -1.398076 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.399322D-02 - MO Center= -3.1D-02, -1.4D+00, 5.5D-04, r^2= 8.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.261429D-02 + MO Center= -2.1D-02, -1.5D+00, -1.4D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.344708 6 Li s 14 16.979509 1 Li s - 105 5.464767 6 Li pz 16 -5.429593 1 Li py - 15 5.310746 1 Li px 103 5.021909 6 Li px - 104 5.010422 6 Li py 17 4.706411 1 Li pz - 132 -2.563963 7 Li px 134 -2.559189 7 Li pz + 102 -20.144253 6 Li s 14 19.978527 1 Li s + 105 5.662214 6 Li pz 15 5.542079 1 Li px + 103 5.538737 6 Li px 17 5.244006 1 Li pz + 16 -5.203521 1 Li py 104 4.791757 6 Li py + 132 -2.355831 7 Li px 134 -2.327689 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.271036D-02 - MO Center= -3.1D-03, 4.8D-01, 5.4D-02, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.187081D-02 + MO Center= -1.6D-03, 6.8D-01, 7.1D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.749428 7 Li s 73 24.461254 5 Li s - 134 5.455987 7 Li pz 74 -5.315970 5 Li px - 76 5.266392 5 Li pz 132 -5.229227 7 Li px - 69 3.023412 5 Li s 127 -3.006816 7 Li s - 75 -1.880062 5 Li py 133 1.870964 7 Li py + 131 -25.581804 7 Li s 73 25.219800 5 Li s + 134 5.578547 7 Li pz 74 -5.425334 5 Li px + 76 5.351120 5 Li pz 132 -5.322348 7 Li px + 69 2.922012 5 Li s 127 -2.909924 7 Li s + 75 -2.021418 5 Li py 133 2.023483 7 Li py - Vector 39 Occ=0.000000D+00 E=-1.976730D-02 - MO Center= -5.5D-02, -1.8D+00, -6.0D-02, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.869858D-02 + MO Center= -6.3D-02, -1.8D+00, -6.8D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.546985 1 Li s 73 -18.613711 5 Li s - 131 -18.631622 7 Li s 102 18.144435 6 Li s - 104 4.112539 6 Li py 16 3.933200 1 Li py - 15 2.618323 1 Li px 33 2.617359 2 H s - 53 2.616124 4 H s 17 2.591655 1 Li pz + 14 19.154879 1 Li s 73 -19.054642 5 Li s + 131 -19.058335 7 Li s 102 18.386926 6 Li s + 104 4.181654 6 Li py 16 4.033441 1 Li py + 15 2.693100 1 Li px 17 2.663652 1 Li pz + 33 2.586686 2 H s 53 2.584750 4 H s - Vector 40 Occ=0.000000D+00 E=-1.495520D-02 - MO Center= 1.3D-02, -1.8D-01, 1.4D-02, r^2= 5.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.441338D-02 + MO Center= 2.1D-02, -2.3D-01, 2.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.364170 1 Li s 102 -75.877885 6 Li s - 10 14.918965 1 Li s 98 -14.114797 6 Li s - 15 10.046024 1 Li px 17 9.912404 1 Li pz - 103 9.743355 6 Li px 105 9.563752 6 Li pz - 104 -6.454476 6 Li py 16 5.736327 1 Li py + 14 76.071370 1 Li s 102 -75.827638 6 Li s + 10 14.990379 1 Li s 98 -14.143700 6 Li s + 15 9.960953 1 Li px 17 9.828528 1 Li pz + 103 9.675815 6 Li px 105 9.496176 6 Li pz + 104 -6.602387 6 Li py 16 5.840859 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.356469D-02 - MO Center= -4.3D-02, -1.8D+00, -5.7D-02, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.297916D-02 + MO Center= -4.7D-02, -1.9D+00, -6.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.972888 6 Li s 73 -9.312638 5 Li s - 131 -9.265150 7 Li s 69 -8.886505 5 Li s - 127 -8.918022 7 Li s 98 7.295367 6 Li s - 10 4.992835 1 Li s 14 3.918446 1 Li s - 100 3.635037 6 Li py 12 3.267107 1 Li py + 102 14.247452 6 Li s 69 -8.896864 5 Li s + 127 -8.927859 7 Li s 73 -8.417803 5 Li s + 131 -8.365282 7 Li s 98 7.343345 6 Li s + 10 4.965677 1 Li s 100 3.623010 6 Li py + 12 3.247951 1 Li py 14 2.841268 1 Li s - Vector 42 Occ=0.000000D+00 E=-3.575329D-04 - MO Center= -1.3D+00, 4.9D-01, -1.2D+00, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E= 1.985648D-04 + MO Center= -1.1D+00, -9.2D-02, -1.1D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.863867 1 Li s 10 9.338743 1 Li s - 102 -9.364313 6 Li s 73 -4.941925 5 Li s - 131 -4.892521 7 Li s 98 -4.601523 6 Li s - 11 3.386320 1 Li px 13 3.341712 1 Li pz - 43 2.762767 3 H s 69 -2.270777 5 Li s + 14 22.704909 1 Li s 102 -17.801245 6 Li s + 10 11.950038 1 Li s 98 -9.387135 6 Li s + 11 4.133584 1 Li px 13 4.078770 1 Li pz + 43 3.368278 3 H s 99 2.992309 6 Li px + 101 2.949276 6 Li pz 131 -2.572217 7 Li s - Vector 43 Occ=0.000000D+00 E=-1.193052D-04 - MO Center= 1.3D+00, -4.4D-02, 1.3D+00, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 4.907372D-04 + MO Center= 1.1D+00, 5.5D-01, 1.1D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.553605 6 Li s 14 -16.205927 1 Li s - 98 11.384014 6 Li s 10 -8.048854 1 Li s - 99 -3.953110 6 Li px 101 -3.909038 6 Li pz - 73 -3.406080 5 Li s 150 3.221940 8 H s - 131 -3.190704 7 Li s 11 -2.513546 1 Li px + 102 14.269268 6 Li s 98 7.751166 6 Li s + 73 -4.992083 5 Li s 14 -4.925945 1 Li s + 131 -4.756544 7 Li s 99 -2.819744 6 Li px + 101 -2.815514 6 Li pz 10 -2.540469 1 Li s + 69 -2.359468 5 Li s 127 -2.353908 7 Li s - Vector 44 Occ=0.000000D+00 E= 1.612910D-04 - MO Center= 8.5D-03, -5.4D-01, -6.9D-03, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 6.053632D-04 + MO Center= 1.3D-02, -5.5D-01, -8.8D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.260723 1 Li px 105 1.254873 6 Li pz - 17 -1.230025 1 Li pz 103 -1.199045 6 Li px - 99 1.031062 6 Li px 13 0.994884 1 Li pz - 101 -0.971638 6 Li pz 11 -0.928102 1 Li px - 72 0.610707 5 Li pz 128 -0.596993 7 Li px + 15 1.287458 1 Li px 105 1.268401 6 Li pz + 17 -1.238590 1 Li pz 103 -1.213814 6 Li px + 99 1.060955 6 Li px 13 0.993515 1 Li pz + 101 -0.948137 6 Li pz 11 -0.926901 1 Li px + 72 0.623197 5 Li pz 128 -0.578562 7 Li px - Vector 45 Occ=0.000000D+00 E= 3.089213D-03 - MO Center= -1.9D-02, 2.8D-01, -1.1D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 3.480009D-03 + MO Center= -2.2D-02, 3.0D-01, -1.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.654473 5 Li s 131 -21.755730 7 Li s - 33 -3.558934 2 H s 53 3.568609 4 H s - 134 3.292400 7 Li pz 74 -3.238785 5 Li px - 76 3.219392 5 Li pz 132 -3.196513 7 Li px - 103 -1.738268 6 Li px 105 1.739719 6 Li pz + 73 21.245496 5 Li s 131 -21.347534 7 Li s + 33 -3.565861 2 H s 53 3.574425 4 H s + 134 3.234567 7 Li pz 74 -3.182491 5 Li px + 76 3.160874 5 Li pz 132 -3.138997 7 Li px + 103 -1.694360 6 Li px 105 1.697285 6 Li pz - Vector 46 Occ=0.000000D+00 E= 7.599491D-03 - MO Center= 8.3D-03, 5.5D-01, 4.6D-03, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 7.848011D-03 + MO Center= 8.8D-03, 5.5D-01, 5.1D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.352721 5 Li s 127 8.358388 7 Li s - 33 -3.092638 2 H s 53 -3.083150 4 H s - 98 -2.365728 6 Li s 10 -2.198226 1 Li s - 71 -2.148583 5 Li py 129 -2.144403 7 Li py - 73 -1.789628 5 Li s 100 -1.719747 6 Li py + 69 8.332715 5 Li s 127 8.338571 7 Li s + 33 -3.114815 2 H s 53 -3.106391 4 H s + 98 -2.344190 6 Li s 10 -2.164361 1 Li s + 71 -2.156751 5 Li py 129 -2.152967 7 Li py + 73 -1.770507 5 Li s 100 -1.707470 6 Li py - Vector 47 Occ=0.000000D+00 E= 1.133786D-02 - MO Center= 1.5D-02, 9.9D-01, 2.2D-02, r^2= 3.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.164230D-02 + MO Center= 1.5D-02, 9.9D-01, 2.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.005007 7 Li s 73 6.886460 5 Li s - 69 4.487940 5 Li s 127 -4.509092 7 Li s - 133 2.516526 7 Li py 75 -2.496072 5 Li py - 72 2.446817 5 Li pz 130 2.449103 7 Li pz - 70 -2.404213 5 Li px 128 -2.413097 7 Li px + 131 -6.649033 7 Li s 73 6.532607 5 Li s + 69 4.474401 5 Li s 127 -4.495139 7 Li s + 133 2.520728 7 Li py 75 -2.499682 5 Li py + 72 2.434498 5 Li pz 130 2.436313 7 Li pz + 70 -2.391744 5 Li px 128 -2.400818 7 Li px - Vector 48 Occ=0.000000D+00 E= 1.969909D-02 - MO Center= -2.1D-02, -6.0D-01, -2.7D-02, r^2= 4.0D+01 + Vector 48 Occ=0.000000D+00 E= 2.005392D-02 + MO Center= -2.0D-02, -6.0D-01, -2.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.472448 1 Li s 102 23.888367 6 Li s - 73 -23.452324 5 Li s 131 -23.568291 7 Li s - 10 -4.486973 1 Li s 98 -4.318469 6 Li s - 104 4.258957 6 Li py 16 4.156976 1 Li py - 75 3.834084 5 Li py 133 3.820354 7 Li py + 14 24.651010 1 Li s 102 24.156107 6 Li s + 131 -23.798268 7 Li s 73 -23.677913 5 Li s + 10 -4.495079 1 Li s 98 -4.337930 6 Li s + 104 4.295744 6 Li py 16 4.185632 1 Li py + 75 3.879582 5 Li py 133 3.866157 7 Li py - Vector 49 Occ=0.000000D+00 E= 2.453772D-02 - MO Center= -4.3D-03, 3.5D-04, -7.3D-03, r^2= 4.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.473520D-02 + MO Center= -4.3D-03, 8.8D-03, -7.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.770762 5 Li s 131 -30.733154 7 Li s - 69 -5.552653 5 Li s 127 5.539004 7 Li s - 134 4.285731 7 Li pz 74 -4.204265 5 Li px - 76 4.121431 5 Li pz 132 -4.069781 7 Li px - 75 -4.016762 5 Li py 133 3.963653 7 Li py + 73 31.122408 5 Li s 131 -31.083890 7 Li s + 69 -5.531572 5 Li s 127 5.516909 7 Li s + 134 4.339374 7 Li pz 74 -4.257054 5 Li px + 76 4.173087 5 Li pz 132 -4.120709 7 Li px + 75 -4.050765 5 Li py 133 3.996879 7 Li py - Vector 50 Occ=0.000000D+00 E= 3.062163D-02 - MO Center= -5.2D-02, -9.9D-02, -5.6D-02, r^2= 4.1D+01 + Vector 50 Occ=0.000000D+00 E= 3.080889D-02 + MO Center= -5.9D-02, -1.0D-01, -6.3D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.685128 1 Li s 102 -50.910884 6 Li s - 98 11.221405 6 Li s 10 -10.484356 1 Li s - 15 6.149036 1 Li px 17 6.070592 1 Li pz - 103 5.966183 6 Li px 105 5.855668 6 Li pz - 104 -4.075949 6 Li py 16 3.691346 1 Li py + 14 51.319234 1 Li s 102 -51.482476 6 Li s + 98 11.237954 6 Li s 10 -10.434231 1 Li s + 15 6.224873 1 Li px 17 6.145304 1 Li pz + 103 6.025846 6 Li px 105 5.913820 6 Li pz + 104 -4.123382 6 Li py 16 3.752656 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.217230D-02 - MO Center= 8.3D-02, -3.5D-01, 9.4D-02, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.227418D-02 + MO Center= 9.1D-02, -3.5D-01, 1.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.046859 7 Li s 69 7.010298 5 Li s - 102 -6.917433 6 Li s 10 -5.383851 1 Li s - 43 -4.754927 3 H s 150 -4.231466 8 H s - 33 4.170751 2 H s 53 4.155505 4 H s - 14 3.307282 1 Li s 98 -3.087384 6 Li s + 102 -7.540568 6 Li s 127 7.066786 7 Li s + 69 7.029856 5 Li s 10 -5.404058 1 Li s + 43 -4.774251 3 H s 150 -4.222060 8 H s + 33 4.135214 2 H s 53 4.119989 4 H s + 14 3.505378 1 Li s 98 -2.973565 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.560597D-02 - MO Center= -3.4D-02, -1.0D-01, -4.1D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.573553D-02 + MO Center= -3.4D-02, -9.6D-02, -4.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.467839 1 Li s 102 -36.410576 6 Li s - 98 8.504165 6 Li s 10 -8.099122 1 Li s - 15 5.359757 1 Li px 17 5.305564 1 Li pz - 103 5.272897 6 Li px 105 5.168330 6 Li pz - 43 4.594142 3 H s 150 -4.406622 8 H s + 14 36.384458 1 Li s 102 -36.329829 6 Li s + 98 8.431241 6 Li s 10 -8.018713 1 Li s + 15 5.364249 1 Li px 17 5.310182 1 Li pz + 103 5.278800 6 Li px 105 5.174185 6 Li pz + 43 4.599747 3 H s 150 -4.403392 8 H s - Vector 53 Occ=0.000000D+00 E= 4.588274D-02 - MO Center= -1.2D-02, -1.7D-01, -6.5D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.602646D-02 + MO Center= -1.3D-02, -1.6D-01, -8.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.412540 1 Li s 102 18.125045 6 Li s - 131 -18.054783 7 Li s 73 -17.909504 5 Li s - 127 14.555779 7 Li s 69 14.458278 5 Li s - 10 -10.376201 1 Li s 98 -10.291972 6 Li s - 43 -6.658770 3 H s 150 -6.203395 8 H s + 14 18.591771 1 Li s 102 18.097259 6 Li s + 131 -18.134590 7 Li s 73 -17.986453 5 Li s + 127 14.589608 7 Li s 69 14.492561 5 Li s + 10 -10.401006 1 Li s 98 -10.284303 6 Li s + 43 -6.675870 3 H s 150 -6.225137 8 H s - Vector 54 Occ=0.000000D+00 E= 4.795997D-02 - MO Center= 2.3D-02, 1.4D-01, 1.2D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 4.807417D-02 + MO Center= 2.0D-02, 1.4D-01, 8.6D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.653150 5 Li s 131 -9.563203 7 Li s - 69 -6.096106 5 Li s 127 5.913052 7 Li s - 71 2.698691 5 Li py 129 -2.665127 7 Li py - 75 -2.407990 5 Li py 133 2.386863 7 Li py - 53 2.149197 4 H s 33 -2.102394 2 H s + 73 9.840495 5 Li s 131 -9.754453 7 Li s + 69 -6.105414 5 Li s 127 5.924453 7 Li s + 71 2.705698 5 Li py 129 -2.672410 7 Li py + 75 -2.454429 5 Li py 133 2.433785 7 Li py + 53 2.147816 4 H s 33 -2.101140 2 H s - Vector 55 Occ=0.000000D+00 E= 4.859650D-02 - MO Center= -2.7D-02, 2.6D-01, -2.0D-02, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 4.878013D-02 + MO Center= -2.3D-02, 2.6D-01, -1.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.222990 1 Li pz 15 2.177725 1 Li px - 105 2.151752 6 Li pz 103 -2.121961 6 Li px - 13 1.840413 1 Li pz 11 -1.827275 1 Li px - 101 -1.779387 6 Li pz 99 1.734832 6 Li px - 74 1.669066 5 Li px 132 -1.658811 7 Li px + 17 -2.246769 1 Li pz 15 2.200647 1 Li px + 105 2.193097 6 Li pz 103 -2.163423 6 Li px + 13 1.838201 1 Li pz 11 -1.825080 1 Li px + 101 -1.789644 6 Li pz 99 1.745099 6 Li px + 74 1.689149 5 Li px 132 -1.687540 7 Li px - Vector 56 Occ=0.000000D+00 E= 5.703361D-02 + Vector 56 Occ=0.000000D+00 E= 5.722205D-02 MO Center= -2.7D-02, -1.2D+00, -3.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.098186 6 Li s 14 6.020997 1 Li s - 12 2.584891 1 Li py 100 -2.451118 6 Li py - 16 -2.333012 1 Li py 104 2.180206 6 Li py - 103 1.961298 6 Li px 105 1.952198 6 Li pz - 15 1.886493 1 Li px 17 1.837556 1 Li pz + 102 -6.159820 6 Li s 14 6.096706 1 Li s + 12 2.590460 1 Li py 100 -2.456857 6 Li py + 16 -2.371650 1 Li py 104 2.219225 6 Li py + 103 1.990678 6 Li px 105 1.981535 6 Li pz + 15 1.916068 1 Li px 17 1.866342 1 Li pz - Vector 57 Occ=0.000000D+00 E= 6.670406D-02 - MO Center= 3.5D-03, 2.3D-01, 1.5D-02, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.683375D-02 + MO Center= 3.8D-03, 2.3D-01, 1.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.651846 1 Li s 102 9.498563 6 Li s - 73 -9.371398 5 Li s 131 -9.352797 7 Li s - 127 -6.731572 7 Li s 69 -6.690780 5 Li s - 33 5.177770 2 H s 53 5.165842 4 H s - 71 2.324381 5 Li py 129 2.331794 7 Li py + 14 9.772007 1 Li s 102 9.611447 6 Li s + 73 -9.488842 5 Li s 131 -9.469818 7 Li s + 127 -6.647759 7 Li s 69 -6.607075 5 Li s + 33 5.176631 2 H s 53 5.164629 4 H s + 71 2.323400 5 Li py 129 2.331102 7 Li py - Vector 58 Occ=0.000000D+00 E= 6.988535D-02 - MO Center= -1.0D-02, -9.3D-01, -1.4D-02, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 6.998663D-02 + MO Center= -9.9D-03, -9.2D-01, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.230878 5 Li s 131 -14.281846 7 Li s - 33 -3.663850 2 H s 53 3.674404 4 H s - 134 2.532532 7 Li pz 74 -2.479713 5 Li px - 76 2.447954 5 Li pz 132 -2.421989 7 Li px - 101 1.824141 6 Li pz 13 1.802246 1 Li pz + 73 14.280976 5 Li s 131 -14.332503 7 Li s + 33 -3.664729 2 H s 53 3.675277 4 H s + 134 2.546195 7 Li pz 74 -2.493125 5 Li px + 76 2.461005 5 Li pz 132 -2.434975 7 Li px + 101 1.828260 6 Li pz 13 1.806175 1 Li pz - Vector 59 Occ=0.000000D+00 E= 8.804780D-02 - MO Center= -9.2D-03, -7.6D-02, -5.0D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.818511D-02 + MO Center= -9.2D-03, -7.4D-02, -5.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.872112 1 Li s 102 -34.014276 6 Li s - 10 12.692725 1 Li s 98 -12.699545 6 Li s - 15 4.275068 1 Li px 17 4.218376 1 Li pz - 103 4.206581 6 Li px 105 4.131869 6 Li pz - 11 3.855219 1 Li px 13 3.807631 1 Li pz + 14 33.916705 1 Li s 102 -34.072212 6 Li s + 10 12.718272 1 Li s 98 -12.725799 6 Li s + 15 4.276945 1 Li px 17 4.220280 1 Li pz + 103 4.209236 6 Li px 105 4.134438 6 Li pz + 11 3.863752 1 Li px 13 3.816019 1 Li pz - Vector 60 Occ=0.000000D+00 E= 1.131666D-01 - MO Center= 1.6D-03, -6.0D-02, 1.9D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 1.132456D-01 + MO Center= 1.6D-03, -6.2D-02, 1.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.017939 5 Li s 127 8.038380 7 Li s - 98 -4.687500 6 Li s 10 -4.544123 1 Li s - 102 -3.936473 6 Li s 14 -3.615722 1 Li s - 73 3.548286 5 Li s 131 3.564060 7 Li s - 43 -2.781529 3 H s 150 -2.528622 8 H s + 69 8.037362 5 Li s 127 8.057847 7 Li s + 98 -4.700640 6 Li s 10 -4.552448 1 Li s + 102 -3.938776 6 Li s 14 -3.587819 1 Li s + 73 3.535358 5 Li s 131 3.551062 7 Li s + 43 -2.789202 3 H s 150 -2.535263 8 H s - Vector 61 Occ=0.000000D+00 E= 1.479902D-01 - MO Center= -1.6D-03, -4.0D-01, -6.0D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.480443D-01 + MO Center= -1.7D-03, -4.0D-01, -6.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.095842 6 Li s 10 2.972476 1 Li s - 102 2.334177 6 Li s 73 -2.221441 5 Li s - 131 -2.218208 7 Li s 14 2.142393 1 Li s - 100 1.482600 6 Li py 12 1.372479 1 Li py - 94 -1.269400 6 Li s 6 -1.253913 1 Li s + 98 3.099363 6 Li s 10 2.974373 1 Li s + 102 2.334750 6 Li s 73 -2.215298 5 Li s + 131 -2.212309 7 Li s 14 2.129870 1 Li s + 100 1.483893 6 Li py 12 1.373475 1 Li py + 94 -1.270135 6 Li s 6 -1.254876 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.495530D-01 - MO Center= 1.2D-02, 6.4D-01, 1.0D-02, r^2= 1.1D+01 + Vector 62 Occ=0.000000D+00 E= 1.495539D-01 + MO Center= 1.2D-02, 6.4D-01, 9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.818573 5 Li dxy 142 -0.802420 7 Li dxy - 145 -0.804358 7 Li dyz 87 0.784148 5 Li dyz - 88 0.389798 5 Li dzz 141 -0.386276 7 Li dxx - 83 -0.353181 5 Li dxx 146 0.347700 7 Li dzz - 97 -0.239786 6 Li pz 95 0.236588 6 Li px + 84 0.818600 5 Li dxy 142 -0.802434 7 Li dxy + 145 -0.804278 7 Li dyz 87 0.784070 5 Li dyz + 88 0.389825 5 Li dzz 141 -0.386330 7 Li dxx + 83 -0.353234 5 Li dxx 146 0.347729 7 Li dzz + 97 -0.239715 6 Li pz 95 0.236635 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.639724D-01 + Vector 63 Occ=0.000000D+00 E= 1.639778D-01 MO Center= 7.3D-03, 2.6D-01, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.811813 4 H s 33 1.800991 2 H s - 131 0.958366 7 Li s 73 -0.942404 5 Li s - 86 0.645959 5 Li dyy 144 -0.646187 7 Li dyy - 87 0.579121 5 Li dyz 142 -0.562531 7 Li dxy - 85 -0.548037 5 Li dxz 143 0.542703 7 Li dxz + 53 -1.810824 4 H s 33 1.800006 2 H s + 131 0.957194 7 Li s 73 -0.941295 5 Li s + 86 0.646024 5 Li dyy 144 -0.646249 7 Li dyy + 87 0.579041 5 Li dyz 142 -0.562453 7 Li dxy + 85 -0.548197 5 Li dxz 143 0.542862 7 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.737009D-01 + Vector 64 Occ=0.000000D+00 E= 1.737069D-01 MO Center= -2.5D-02, -3.1D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.697032 6 Li pz 7 0.692189 1 Li px - 9 -0.687795 1 Li pz 95 -0.673314 6 Li px - 28 0.526787 1 Li dyz 25 -0.515652 1 Li dxy - 88 0.470500 5 Li dzz 141 -0.472408 7 Li dxx - 83 -0.464174 5 Li dxx 146 0.464975 7 Li dzz + 97 0.697162 6 Li pz 7 0.692319 1 Li px + 9 -0.687946 1 Li pz 95 -0.673460 6 Li px + 28 0.526819 1 Li dyz 25 -0.515683 1 Li dxy + 88 0.470432 5 Li dzz 141 -0.472340 7 Li dxx + 83 -0.464112 5 Li dxx 146 0.464914 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.805143D-01 + Vector 65 Occ=0.000000D+00 E= 1.805212D-01 MO Center= -1.7D-01, -3.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.449150 6 Li s 14 8.870897 1 Li s - 42 1.772308 3 H s 149 -1.524053 8 H s - 150 -1.440307 8 H s 95 -1.242645 6 Li px - 97 -1.214699 6 Li pz 7 -1.142855 1 Li px - 9 -1.130632 1 Li pz 103 1.103695 6 Li px + 102 -9.452356 6 Li s 14 8.870372 1 Li s + 42 1.772371 3 H s 149 -1.524014 8 H s + 150 -1.440136 8 H s 95 -1.240688 6 Li px + 97 -1.212778 6 Li pz 7 -1.140788 1 Li px + 9 -1.128588 1 Li pz 103 1.103028 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.864928D-01 + Vector 66 Occ=0.000000D+00 E= 1.865074D-01 MO Center= 1.6D-01, -2.7D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -3.213211 1 Li s 10 3.024036 1 Li s - 98 3.019541 6 Li s 32 -2.480191 2 H s - 52 -2.481973 4 H s 73 1.665430 5 Li s - 131 1.656101 7 Li s 43 -1.456336 3 H s - 149 1.136844 8 H s 150 -1.119210 8 H s + 14 -3.228723 1 Li s 10 3.025139 1 Li s + 98 3.023600 6 Li s 32 -2.480500 2 H s + 52 -2.482292 4 H s 73 1.677660 5 Li s + 131 1.668383 7 Li s 43 -1.456828 3 H s + 149 1.137195 8 H s 150 -1.119892 8 H s - Vector 67 Occ=0.000000D+00 E= 1.893094D-01 + Vector 67 Occ=0.000000D+00 E= 1.893208D-01 MO Center= 1.6D-02, 1.3D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.558025 2 H s 53 -1.561008 4 H s - 145 0.818595 7 Li dyz 84 -0.794979 5 Li dxy - 87 0.747908 5 Li dyz 142 -0.743569 7 Li dxy - 69 -0.726214 5 Li s 127 0.717499 7 Li s - 86 -0.563335 5 Li dyy 144 0.564134 7 Li dyy + 33 1.557628 2 H s 53 -1.560628 4 H s + 145 0.818839 7 Li dyz 84 -0.795226 5 Li dxy + 87 0.748171 5 Li dyz 142 -0.743827 7 Li dxy + 69 -0.726956 5 Li s 127 0.718239 7 Li s + 86 -0.563218 5 Li dyy 144 0.564030 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 2.066219D-01 - MO Center= -2.6D-03, -4.3D-01, -3.0D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.066308D-01 + MO Center= -2.5D-03, -4.3D-01, -2.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.784701 5 Li s 127 4.763297 7 Li s - 10 -3.261247 1 Li s 98 -3.176599 6 Li s - 14 2.576979 1 Li s 73 -2.574287 5 Li s - 131 -2.586328 7 Li s 102 2.328104 6 Li s - 43 -2.003977 3 H s 150 -1.878095 8 H s + 69 4.784718 5 Li s 127 4.763396 7 Li s + 10 -3.260255 1 Li s 98 -3.176341 6 Li s + 14 2.583731 1 Li s 73 -2.579310 5 Li s + 131 -2.591396 7 Li s 102 2.331165 6 Li s + 43 -2.005016 3 H s 150 -1.879063 8 H s - Vector 69 Occ=0.000000D+00 E= 2.107984D-01 + Vector 69 Occ=0.000000D+00 E= 2.108222D-01 MO Center= 1.4D-02, 6.2D-01, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.506153 7 Li s 69 4.478590 5 Li s - 130 1.641620 7 Li pz 72 1.618578 5 Li pz - 70 -1.608196 5 Li px 128 -1.599691 7 Li px - 143 1.524333 7 Li dxz 52 -1.514629 4 H s - 85 -1.522108 5 Li dxz 32 1.497336 2 H s + 127 -4.507869 7 Li s 69 4.480395 5 Li s + 130 1.642420 7 Li pz 72 1.619402 5 Li pz + 70 -1.608996 5 Li px 128 -1.600489 7 Li px + 143 1.524310 7 Li dxz 52 -1.514750 4 H s + 85 -1.522097 5 Li dxz 32 1.497479 2 H s - Vector 70 Occ=0.000000D+00 E= 2.216333D-01 + Vector 70 Occ=0.000000D+00 E= 2.216737D-01 MO Center= -1.7D-02, -7.7D-01, -1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.752527 1 Li s 102 -21.801625 6 Li s - 6 -4.445819 1 Li s 94 4.451191 6 Li s - 7 -4.407905 1 Li px 95 -4.378805 6 Li px - 9 -4.345525 1 Li pz 97 -4.297557 6 Li pz - 15 2.533071 1 Li px 17 2.500608 1 Li pz + 14 21.756216 1 Li s 102 -21.804123 6 Li s + 6 -4.443581 1 Li s 94 4.449099 6 Li s + 7 -4.405131 1 Li px 95 -4.375916 6 Li px + 9 -4.342791 1 Li pz 97 -4.294717 6 Li pz + 15 2.531379 1 Li px 17 2.498950 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.319027D-01 + Vector 71 Occ=0.000000D+00 E= 2.319177D-01 MO Center= -2.1D-02, -6.4D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.970565 1 Li dxx 29 -0.968516 1 Li dzz - 112 0.968764 6 Li dxx 117 -0.966268 6 Li dzz - 88 -0.414363 5 Li dzz 146 -0.411757 7 Li dzz - 83 0.407342 5 Li dxx 141 0.407620 7 Li dxx - 28 0.360564 1 Li dyz 25 -0.345464 1 Li dxy + 24 0.970508 1 Li dxx 29 -0.968462 1 Li dzz + 112 0.968693 6 Li dxx 117 -0.966200 6 Li dzz + 88 -0.414464 5 Li dzz 146 -0.411866 7 Li dzz + 83 0.407471 5 Li dxx 141 0.407740 7 Li dxx + 28 0.360553 1 Li dyz 25 -0.345452 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.370416D-01 + Vector 72 Occ=0.000000D+00 E= 2.370672D-01 MO Center= -1.5D-02, -2.1D-02, -8.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.490809 7 Li s 69 3.467864 5 Li s - 53 -1.677832 4 H s 33 -1.668906 2 H s - 10 -1.302724 1 Li s 102 -1.166763 6 Li s - 98 -1.103954 6 Li s 32 -1.026346 2 H s - 52 -1.022331 4 H s 43 -1.013503 3 H s + 127 3.493291 7 Li s 69 3.470321 5 Li s + 53 -1.677930 4 H s 33 -1.669007 2 H s + 10 -1.304663 1 Li s 102 -1.165796 6 Li s + 98 -1.106139 6 Li s 32 -1.026307 2 H s + 52 -1.022290 4 H s 43 -1.012979 3 H s - Vector 73 Occ=0.000000D+00 E= 2.547530D-01 - MO Center= -1.3D-04, -2.9D-02, 2.2D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.547744D-01 + MO Center= -9.2D-05, -2.9D-02, 2.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.983374 6 Li s 14 15.653990 1 Li s - 95 -2.856797 6 Li px 7 -2.815501 1 Li px - 97 -2.809667 6 Li pz 9 -2.772756 1 Li pz - 94 2.749033 6 Li s 6 -2.668452 1 Li s - 26 -2.146047 1 Li dxz 114 2.130609 6 Li dxz + 102 -16.003630 6 Li s 14 15.672685 1 Li s + 95 -2.857978 6 Li px 7 -2.816651 1 Li px + 97 -2.810824 6 Li pz 9 -2.773891 1 Li pz + 94 2.751203 6 Li s 6 -2.670473 1 Li s + 26 -2.145734 1 Li dxz 114 2.130294 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.786906D-01 + Vector 74 Occ=0.000000D+00 E= 2.787572D-01 MO Center= 1.8D-02, 9.4D-01, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.131067 1 Li s 131 -7.533311 7 Li s - 73 -7.382444 5 Li s 102 5.239975 6 Li s - 123 3.630794 7 Li s 65 3.598602 5 Li s - 126 -3.183016 7 Li pz 66 -3.102659 5 Li px - 68 2.998015 5 Li pz 124 2.980015 7 Li px + 14 9.155854 1 Li s 131 -7.548185 7 Li s + 73 -7.396176 5 Li s 102 5.243244 6 Li s + 123 3.630997 7 Li s 65 3.598656 5 Li s + 126 -3.183182 7 Li pz 66 -3.102756 5 Li px + 68 2.997826 5 Li pz 124 2.979884 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.832866D-01 - MO Center= -4.9D-03, -5.0D-01, -1.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.832904D-01 + MO Center= -4.8D-03, -5.0D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.112572 5 Li s 131 4.007863 7 Li s - 32 3.866333 2 H s 52 -3.881782 4 H s - 67 -1.625052 5 Li py 125 1.593406 7 Li py - 86 1.108482 5 Li dyy 144 -1.113168 7 Li dyy - 25 -0.896952 1 Li dxy 65 0.897342 5 Li s + 73 -4.116394 5 Li s 131 4.008937 7 Li s + 32 3.866476 2 H s 52 -3.882290 4 H s + 67 -1.624870 5 Li py 125 1.592444 7 Li py + 86 1.108703 5 Li dyy 144 -1.113399 7 Li dyy + 25 -0.895872 1 Li dxy 65 0.897016 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.838301D-01 - MO Center= -2.3D-02, -2.6D-01, -2.5D-02, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.838568D-01 + MO Center= -2.3D-02, -2.5D-01, -2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.870747 6 Li s 14 24.879930 1 Li s - 98 6.694548 6 Li s 10 -6.461260 1 Li s - 95 -4.196742 6 Li px 7 -4.096699 1 Li px - 97 -4.104177 6 Li pz 9 -4.021292 1 Li pz - 94 3.973992 6 Li s 6 -3.789920 1 Li s + 102 -25.919481 6 Li s 14 24.925449 1 Li s + 98 6.688228 6 Li s 10 -6.455644 1 Li s + 95 -4.199505 6 Li px 7 -4.098945 1 Li px + 97 -4.107484 6 Li pz 9 -4.024100 1 Li pz + 94 3.978597 6 Li s 6 -3.793201 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.123808D-01 + Vector 77 Occ=0.000000D+00 E= 3.123920D-01 MO Center= 6.0D-03, 3.8D-01, 3.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.407153 6 Li s 73 -2.319168 5 Li s - 14 2.236144 1 Li s 33 2.194428 2 H s - 53 2.173205 4 H s 131 -2.167401 7 Li s - 98 -1.446145 6 Li s 10 -1.393650 1 Li s - 32 -1.358708 2 H s 52 -1.338856 4 H s + 102 2.410745 6 Li s 73 -2.324211 5 Li s + 14 2.243518 1 Li s 33 2.194426 2 H s + 53 2.173249 4 H s 131 -2.173149 7 Li s + 98 -1.445734 6 Li s 10 -1.393764 1 Li s + 32 -1.359100 2 H s 52 -1.339358 4 H s - Vector 78 Occ=0.000000D+00 E= 3.185642D-01 + Vector 78 Occ=0.000000D+00 E= 3.186117D-01 MO Center= 6.7D-03, 8.3D-01, 9.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.786271 7 Li s 73 12.696932 5 Li s - 65 -3.502087 5 Li s 123 3.494394 7 Li s - 69 -3.416388 5 Li s 127 3.412078 7 Li s - 67 2.496536 5 Li py 125 -2.506681 7 Li py - 9 -1.962624 1 Li pz 97 -1.968405 6 Li pz + 131 -12.801256 7 Li s 73 12.711827 5 Li s + 65 -3.502454 5 Li s 123 3.494879 7 Li s + 69 -3.417882 5 Li s 127 3.413665 7 Li s + 67 2.496654 5 Li py 125 -2.506753 7 Li py + 9 -1.961845 1 Li pz 97 -1.967583 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.373701D-01 + Vector 79 Occ=0.000000D+00 E= 3.373898D-01 MO Center= 3.2D-02, 2.8D-01, -1.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.388962 5 Li s 14 2.293781 1 Li s - 127 2.243065 7 Li s 69 2.216418 5 Li s - 131 -2.171079 7 Li s 102 2.007020 6 Li s - 43 -1.618746 3 H s 94 1.501667 6 Li s - 150 -1.502648 8 H s 6 1.455539 1 Li s + 73 -2.390562 5 Li s 14 2.295877 1 Li s + 127 2.242031 7 Li s 69 2.215581 5 Li s + 131 -2.172143 7 Li s 102 2.006896 6 Li s + 43 -1.617440 3 H s 94 1.500314 6 Li s + 150 -1.501299 8 H s 6 1.454116 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.409506D-01 - MO Center= -6.0D-02, -2.2D-01, -2.2D-02, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.409720D-01 + MO Center= -6.0D-02, -2.2D-01, -2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.899735 7 Li s 73 4.780842 5 Li s - 69 1.528985 5 Li s 127 -1.428276 7 Li s - 71 -1.011563 5 Li py 129 1.014198 7 Li py - 134 0.923100 7 Li pz 76 0.912131 5 Li pz - 132 -0.910746 7 Li px 74 -0.890869 5 Li px + 131 -4.914402 7 Li s 73 4.795511 5 Li s + 69 1.525921 5 Li s 127 -1.425286 7 Li s + 71 -1.012483 5 Li py 129 1.015113 7 Li py + 134 0.926137 7 Li pz 76 0.915176 5 Li pz + 132 -0.913737 7 Li px 74 -0.893862 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.524160D-01 + Vector 81 Occ=0.000000D+00 E= 3.524244D-01 MO Center= 6.3D-02, -5.6D-01, -1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.510173 6 Li dyz 25 1.397642 1 Li dxy - 113 -1.403650 6 Li dxy 28 -1.333573 1 Li dyz - 87 -1.136476 5 Li dyz 142 1.097302 7 Li dxy - 84 -1.052113 5 Li dxy 145 1.008801 7 Li dyz - 9 -0.915165 1 Li pz 66 0.888352 5 Li px + 116 1.510432 6 Li dyz 25 1.397879 1 Li dxy + 113 -1.403993 6 Li dxy 28 -1.333869 1 Li dyz + 87 -1.136625 5 Li dyz 142 1.097588 7 Li dxy + 84 -1.052354 5 Li dxy 145 1.008951 7 Li dyz + 9 -0.915638 1 Li pz 66 0.888645 5 Li px - Vector 82 Occ=0.000000D+00 E= 3.568111D-01 - MO Center= 5.4D-02, 2.5D-01, 1.2D-01, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.568258D-01 + MO Center= 5.1D-02, 2.4D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.188518 1 Li s 102 -7.827070 6 Li s - 98 -4.538213 6 Li s 10 4.178446 1 Li s - 42 1.979285 3 H s 96 -1.730718 6 Li py - 8 1.537618 1 Li py 99 1.309308 6 Li px - 146 -1.315513 7 Li dzz 114 1.304329 6 Li dxz + 14 8.252131 1 Li s 102 -7.882603 6 Li s + 98 -4.562406 6 Li s 10 4.208424 1 Li s + 42 1.928941 3 H s 96 -1.737957 6 Li py + 8 1.549591 1 Li py 99 1.311927 6 Li px + 114 1.304280 6 Li dxz 146 -1.304419 7 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.574709D-01 - MO Center= -8.5D-02, 6.3D-01, -7.5D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.575090D-01 + MO Center= -8.1D-02, 6.4D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.691554 1 Li s 149 -3.574779 8 H s - 42 -3.159972 3 H s 102 -2.524390 6 Li s - 10 1.773492 1 Li s 94 -1.683512 6 Li s - 125 1.617335 7 Li py 67 1.600514 5 Li py - 68 1.560599 5 Li pz 98 -1.560901 6 Li s + 14 3.580004 1 Li s 149 -3.583756 8 H s + 42 -3.188350 3 H s 102 -2.388725 6 Li s + 10 1.703969 1 Li s 94 -1.687111 6 Li s + 125 1.626341 7 Li py 67 1.609429 5 Li py + 68 1.557588 5 Li pz 33 -1.543847 2 H s - Vector 84 Occ=0.000000D+00 E= 3.611201D-01 - MO Center= -4.9D-03, -9.1D-01, -6.7D-03, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.611527D-01 + MO Center= -4.9D-03, -9.1D-01, -6.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.148743 6 Li s 14 9.282956 1 Li s - 73 -9.260031 5 Li s 131 -9.232237 7 Li s - 10 -3.086797 1 Li s 6 -2.970223 1 Li s - 94 -2.933565 6 Li s 98 -2.833488 6 Li s - 67 -2.000830 5 Li py 125 -1.998477 7 Li py + 102 10.162563 6 Li s 14 9.300582 1 Li s + 73 -9.275656 5 Li s 131 -9.248164 7 Li s + 10 -3.088544 1 Li s 6 -2.967695 1 Li s + 94 -2.930808 6 Li s 98 -2.834034 6 Li s + 67 -2.004274 5 Li py 125 -2.002025 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.690896D-01 - MO Center= 4.7D-05, 1.8D-01, 5.5D-03, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.691159D-01 + MO Center= 3.7D-05, 1.8D-01, 5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.208358 5 Li s 131 -7.170424 7 Li s - 32 3.923131 2 H s 52 -3.923235 4 H s - 33 -1.870234 2 H s 53 1.871165 4 H s - 97 -1.631358 6 Li pz 95 1.599923 6 Li px - 9 -1.585036 1 Li pz 7 1.564502 1 Li px + 73 7.215718 5 Li s 131 -7.177689 7 Li s + 32 3.923117 2 H s 52 -3.923179 4 H s + 33 -1.870885 2 H s 53 1.871761 4 H s + 97 -1.631383 6 Li pz 95 1.599955 6 Li px + 9 -1.585039 1 Li pz 7 1.564512 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.837529D-01 + Vector 86 Occ=0.000000D+00 E= 3.837780D-01 MO Center= 2.3D-02, 9.4D-01, 8.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.620105 5 Li px 124 -1.576773 7 Li px - 126 -1.581080 7 Li pz 68 1.559815 5 Li pz - 9 -1.455508 1 Li pz 7 1.434768 1 Li px - 97 1.410992 6 Li pz 95 -1.386738 6 Li px - 70 -0.941460 5 Li px 116 0.931927 6 Li dyz + 66 1.620102 5 Li px 124 -1.576721 7 Li px + 126 -1.581057 7 Li pz 68 1.559780 5 Li pz + 9 -1.455409 1 Li pz 7 1.434672 1 Li px + 97 1.410768 6 Li pz 95 -1.386518 6 Li px + 70 -0.942029 5 Li px 116 0.931609 6 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.872252D-01 - MO Center= -8.9D-03, -1.6D-01, -8.5D-03, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.872417D-01 + MO Center= -8.9D-03, -1.7D-01, -8.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.980908 2 H s 53 -1.986492 4 H s - 67 -1.971752 5 Li py 125 1.964721 7 Li py - 127 1.884542 7 Li s 69 -1.866460 5 Li s - 86 1.864836 5 Li dyy 144 -1.854958 7 Li dyy - 9 1.783780 1 Li pz 97 1.785790 6 Li pz + 33 1.981344 2 H s 53 -1.986899 4 H s + 67 -1.971851 5 Li py 125 1.964765 7 Li py + 127 1.885466 7 Li s 69 -1.867377 5 Li s + 86 1.864641 5 Li dyy 144 -1.854745 7 Li dyy + 9 1.784007 1 Li pz 97 1.786135 6 Li pz - Vector 88 Occ=0.000000D+00 E= 3.916032D-01 + Vector 88 Occ=0.000000D+00 E= 3.916278D-01 MO Center= 2.2D-02, 3.1D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.333893 1 Li s 102 -6.249243 6 Li s - 96 1.857771 6 Li py 8 -1.828603 1 Li py - 124 -1.620476 7 Li px 68 -1.584370 5 Li pz - 66 -1.527930 5 Li px 126 -1.523541 7 Li pz - 10 -1.404731 1 Li s 149 1.348722 8 H s + 14 6.342039 1 Li s 102 -6.255897 6 Li s + 96 1.856978 6 Li py 8 -1.828022 1 Li py + 124 -1.620124 7 Li px 68 -1.584007 5 Li pz + 66 -1.527637 5 Li px 126 -1.523262 7 Li pz + 10 -1.404166 1 Li s 149 1.348620 8 H s - Vector 89 Occ=0.000000D+00 E= 3.970019D-01 + Vector 89 Occ=0.000000D+00 E= 3.970304D-01 MO Center= -1.9D-02, -1.5D+00, -1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.462485 6 Li s 10 -3.902493 1 Li s - 94 1.779457 6 Li s 6 -1.746025 1 Li s - 149 -1.747124 8 H s 112 -1.634628 6 Li dxx - 117 -1.632995 6 Li dzz 24 1.563022 1 Li dxx - 29 1.565379 1 Li dzz 42 1.510810 3 H s + 98 4.465871 6 Li s 10 -3.904396 1 Li s + 94 1.778278 6 Li s 6 -1.744879 1 Li s + 149 -1.747912 8 H s 112 -1.634683 6 Li dxx + 117 -1.633042 6 Li dzz 24 1.562952 1 Li dxx + 29 1.565291 1 Li dzz 42 1.511186 3 H s - Vector 90 Occ=0.000000D+00 E= 4.030098D-01 + Vector 90 Occ=0.000000D+00 E= 4.030275D-01 MO Center= -2.4D-02, 2.6D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.939148 5 Li s 127 6.956743 7 Li s - 10 -4.101086 1 Li s 98 -3.493870 6 Li s - 43 -3.175902 3 H s 150 -3.079609 8 H s - 42 2.432148 3 H s 149 2.241290 8 H s - 83 -1.978536 5 Li dxx 146 -1.985473 7 Li dzz + 69 6.948962 5 Li s 127 6.966536 7 Li s + 10 -4.107498 1 Li s 98 -3.497743 6 Li s + 43 -3.180430 3 H s 150 -3.084292 8 H s + 42 2.431669 3 H s 149 2.241320 8 H s + 83 -1.977978 5 Li dxx 146 -1.984889 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.092252D-01 - MO Center= 5.6D-02, -6.8D-02, 5.4D-02, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.092323D-01 + MO Center= 5.6D-02, -6.9D-02, 5.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.849271 5 Li s 127 6.860967 7 Li s - 10 -3.815912 1 Li s 150 -3.613246 8 H s - 43 -3.062650 3 H s 98 -2.752091 6 Li s - 102 2.001131 6 Li s 33 -1.974621 2 H s - 53 -1.977930 4 H s 68 1.958657 5 Li pz + 69 6.841550 5 Li s 127 6.853244 7 Li s + 10 -3.811749 1 Li s 150 -3.609715 8 H s + 43 -3.058717 3 H s 98 -2.746652 6 Li s + 102 1.998275 6 Li s 33 -1.973336 2 H s + 53 -1.976660 4 H s 68 1.960020 5 Li pz - Vector 92 Occ=0.000000D+00 E= 4.176247D-01 + Vector 92 Occ=0.000000D+00 E= 4.176298D-01 MO Center= -6.4D-02, 4.7D-01, -6.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.423733 1 Li s 102 -7.283332 6 Li s - 43 -3.585887 3 H s 98 -3.538172 6 Li s - 150 2.634288 8 H s 42 2.610197 3 H s - 149 -2.578814 8 H s 10 2.481531 1 Li s - 94 -2.283336 6 Li s 8 -2.202867 1 Li py + 14 7.434814 1 Li s 102 -7.295721 6 Li s + 43 -3.586374 3 H s 98 -3.540774 6 Li s + 150 2.634009 8 H s 42 2.610119 3 H s + 149 -2.578718 8 H s 10 2.483392 1 Li s + 94 -2.282722 6 Li s 8 -2.202949 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.422249D-01 - MO Center= 7.3D-04, -7.4D-01, -1.9D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.422304D-01 + MO Center= 7.4D-04, -7.4D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.838902 4 H s 33 3.804844 2 H s - 14 2.717419 1 Li s 52 -2.679945 4 H s - 32 -2.654599 2 H s 131 -2.514760 7 Li s - 73 -2.493076 5 Li s 102 2.364801 6 Li s - 10 -1.822537 1 Li s 98 -1.806677 6 Li s + 53 3.839051 4 H s 33 3.805017 2 H s + 14 2.724063 1 Li s 52 -2.679981 4 H s + 32 -2.654657 2 H s 131 -2.519029 7 Li s + 73 -2.497493 5 Li s 102 2.366819 6 Li s + 10 -1.823039 1 Li s 98 -1.807078 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.432155D-01 - MO Center= 1.1D-02, 1.1D-01, 2.2D-03, r^2= 9.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.432176D-01 + MO Center= 1.1D-02, 1.1D-01, 2.1D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -3.251329 8 H s 42 3.140828 3 H s - 97 -2.965445 6 Li pz 95 -2.939583 6 Li px - 26 -2.842288 1 Li dxz 7 -2.722142 1 Li px - 43 -2.680948 3 H s 114 2.680442 6 Li dxz - 9 -2.603617 1 Li pz 150 2.118869 8 H s + 149 -3.250900 8 H s 42 3.139891 3 H s + 97 -2.965760 6 Li pz 95 -2.940219 6 Li px + 26 -2.842565 1 Li dxz 7 -2.721381 1 Li px + 43 -2.681253 3 H s 114 2.680040 6 Li dxz + 9 -2.603156 1 Li pz 150 2.117271 8 H s - Vector 95 Occ=0.000000D+00 E= 4.462470D-01 - MO Center= -2.8D-02, -8.4D-01, -2.1D-02, r^2= 9.5D+00 + Vector 95 Occ=0.000000D+00 E= 4.462590D-01 + MO Center= -2.8D-02, -8.4D-01, -2.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.564849 1 Li pz 95 -2.510637 6 Li px - 97 2.469789 6 Li pz 7 2.439019 1 Li px - 116 1.376698 6 Li dyz 113 -1.339047 6 Li dxy - 25 1.287024 1 Li dxy 28 -1.288130 1 Li dyz - 29 -1.173029 1 Li dzz 24 1.122057 1 Li dxx + 9 -2.564759 1 Li pz 95 -2.510479 6 Li px + 97 2.469957 6 Li pz 7 2.439258 1 Li px + 116 1.376542 6 Li dyz 113 -1.338903 6 Li dxy + 25 1.286928 1 Li dxy 28 -1.288059 1 Li dyz + 29 -1.172870 1 Li dzz 24 1.122060 1 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.537469D-01 + Vector 96 Occ=0.000000D+00 E= 4.537500D-01 MO Center= -2.3D-02, -8.3D-01, -5.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.509305 2 H s 53 -2.453951 4 H s - 67 2.138378 5 Li py 125 -2.093634 7 Li py - 126 -2.008693 7 Li pz 66 1.972936 5 Li px - 68 -1.941659 5 Li pz 124 1.914411 7 Li px - 97 -1.853375 6 Li pz 146 1.859407 7 Li dzz + 33 2.509135 2 H s 53 -2.453804 4 H s + 67 2.138613 5 Li py 125 -2.093872 7 Li py + 126 -2.008761 7 Li pz 66 1.973003 5 Li px + 68 -1.941764 5 Li pz 124 1.914503 7 Li px + 97 -1.853637 6 Li pz 146 1.859432 7 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.407928D-01 + Vector 97 Occ=0.000000D+00 E= 5.408067D-01 MO Center= -4.9D-02, 6.8D-01, -4.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.964321 6 Li s 96 -2.937026 6 Li py - 68 2.914763 5 Li pz 124 2.878541 7 Li px - 126 -2.786783 7 Li pz 66 -2.730477 5 Li px - 8 -2.194398 1 Li py 69 2.173316 5 Li s - 127 2.178086 7 Li s 88 2.111361 5 Li dzz + 102 3.964812 6 Li s 96 -2.936808 6 Li py + 68 2.914390 5 Li pz 124 2.878179 7 Li px + 126 -2.786439 7 Li pz 66 -2.730134 5 Li px + 8 -2.194270 1 Li py 69 2.172071 5 Li s + 127 2.176863 7 Li s 88 2.111055 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.565936D-01 + MO Center= 6.6D-02, -1.4D-01, 6.4D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.607321 1 Li s 102 -14.068380 6 Li s + 7 -4.996278 1 Li px 9 -4.929832 1 Li pz + 95 -4.664026 6 Li px 97 -4.577529 6 Li pz + 24 -3.111545 1 Li dxx 29 -3.075383 1 Li dzz + 112 2.953852 6 Li dxx 117 2.905552 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.462280D-01 + MO Center= -4.4D-03, 9.6D-02, -2.3D-05, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.488899 7 Li s 73 5.345517 5 Li s + 126 -2.303501 7 Li pz 66 2.180144 5 Li px + 124 2.189181 7 Li px 68 -2.138667 5 Li pz + 125 -2.118491 7 Li py 67 2.104328 5 Li py + 86 -1.963769 5 Li dyy 144 1.969442 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.518503D-01 + MO Center= -4.0D-03, -7.6D-02, -9.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.643861 1 Li s 73 -6.456648 5 Li s + 131 -6.374639 7 Li s 102 6.288485 6 Li s + 126 -3.945002 7 Li pz 66 -3.911374 5 Li px + 68 3.917684 5 Li pz 124 3.825660 7 Li px + 96 -3.486286 6 Li py 8 -3.388336 1 Li py + + Vector 101 Occ=0.000000D+00 E= 7.311554D-01 + MO Center= 3.6D-02, 1.2D+00, 3.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.379237 2 H s 52 -1.379737 4 H s + 67 -1.305438 5 Li py 125 1.298916 7 Li py + 86 1.250498 5 Li dyy 144 -1.238342 7 Li dyy + 123 1.021149 7 Li s 65 -1.012575 5 Li s + 145 -0.945809 7 Li dyz 73 -0.929288 5 Li s + + Vector 102 Occ=0.000000D+00 E= 7.508172D-01 + MO Center= 2.5D-02, 1.1D+00, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.848093 7 Li pz 66 1.808643 5 Li px + 68 -1.760898 5 Li pz 124 -1.738116 7 Li px + 14 -1.540778 1 Li s 69 -1.537971 5 Li s + 127 -1.538629 7 Li s 131 1.443098 7 Li s + 73 1.426298 5 Li s 102 -1.230262 6 Li s + + Vector 103 Occ=0.000000D+00 E= 7.726722D-01 + MO Center= -2.5D-02, -1.0D+00, -1.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.208109 6 Li s 14 4.107711 1 Li s + 94 2.593158 6 Li s 10 2.570498 1 Li s + 98 -2.534166 6 Li s 6 -2.490475 1 Li s + 95 -1.246237 6 Li px 97 -1.216472 6 Li pz + 7 -1.189937 1 Li px 9 -1.178273 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.959947D-01 + MO Center= 1.1D-01, -7.9D-01, 5.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.309014 5 Li s 123 -2.266509 7 Li s + 32 -1.988487 2 H s 52 1.947689 4 H s + 97 1.425762 6 Li pz 95 -1.373437 6 Li px + 117 -1.161119 6 Li dzz 112 1.108998 6 Li dxx + 69 -1.068232 5 Li s 127 1.020053 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.967810D-01 + MO Center= -1.0D-01, -1.6D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.516602 1 Li pz 7 1.501966 1 Li px + 97 1.145247 6 Li pz 95 -1.131803 6 Li px + 24 1.100149 1 Li dxx 29 -1.092837 1 Li dzz + 112 0.747033 6 Li dxx 117 -0.729759 6 Li dzz + 57 0.618837 4 H px 39 -0.606653 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.093028D-01 + MO Center= -3.1D-02, -1.7D-01, 2.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.188352 3 H s 149 2.124319 8 H s + 6 1.840307 1 Li s 94 1.762159 6 Li s + 102 1.327573 6 Li s 125 -1.185595 7 Li py + 67 -1.175121 5 Li py 112 -1.133575 6 Li dxx + 98 1.124456 6 Li s 10 1.096695 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.172959D-01 + MO Center= 1.5D-02, 4.6D-01, 1.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.674005 1 Li dxx 29 -0.669060 1 Li dzz + 112 0.671904 6 Li dxx 117 -0.662579 6 Li dzz + 9 -0.658676 1 Li pz 7 0.650717 1 Li px + 97 0.626274 6 Li pz 95 -0.620027 6 Li px + 49 0.565868 3 H pz 156 -0.560064 8 H pz + + Vector 108 Occ=0.000000D+00 E= 8.432074D-01 + MO Center= -4.1D-03, -4.8D-01, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.145847 1 Li s 94 3.090362 6 Li s + 42 1.332760 3 H s 149 1.329368 8 H s + 115 -1.152636 6 Li dyy 27 -1.117461 1 Li dyy + 127 -0.854356 7 Li s 69 -0.848666 5 Li s + 33 0.838873 2 H s 53 0.837333 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.606058D-01 + MO Center= -8.9D-03, -5.1D-01, -2.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.259867 2 H s 52 -3.260291 4 H s + 131 1.536289 7 Li s 73 -1.527913 5 Li s + 123 -1.247766 7 Li s 65 1.234300 5 Li s + 125 1.072966 7 Li py 67 -1.065151 5 Li py + 38 0.713017 2 H py 58 -0.704118 4 H py + + Vector 110 Occ=0.000000D+00 E= 9.334434D-01 + MO Center= -9.0D-02, 1.0D-01, -8.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.151328 6 Li s 14 -2.848051 1 Li s + 123 2.586942 7 Li s 65 2.567193 5 Li s + 42 -2.114015 3 H s 32 -1.974695 2 H s + 52 -1.974299 4 H s 149 -1.226968 8 H s + 43 1.207633 3 H s 69 -1.196701 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.370541D-01 + MO Center= 1.2D-01, 1.1D+00, 1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.307845 1 Li s 102 -13.325342 6 Li s + 95 -2.722857 6 Li px 97 -2.667115 6 Li pz + 7 -2.631568 1 Li px 9 -2.600557 1 Li pz + 149 -2.206197 8 H s 96 2.073874 6 Li py + 8 -1.822734 1 Li py 103 1.661342 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.105801D+00 + MO Center= 1.2D-02, 1.0D+00, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.170855 6 Li s 14 4.085971 1 Li s + 94 -2.334617 6 Li s 6 2.280601 1 Li s + 42 1.469149 3 H s 149 -1.441296 8 H s + 10 1.235964 1 Li s 98 -1.128247 6 Li s + 112 1.060565 6 Li dxx 117 1.051881 6 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.112907D+00 + MO Center= -1.2D-02, -6.8D-01, -2.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.469958 5 Li s 123 2.453988 7 Li s + 6 -2.169043 1 Li s 94 -2.046321 6 Li s + 69 1.562062 5 Li s 127 1.553193 7 Li s + 88 -1.078955 5 Li dzz 108 -1.068261 6 Li dxz + 141 -1.071889 7 Li dxx 20 -1.047808 1 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.142797D+00 + MO Center= 9.6D-02, 7.9D-01, -7.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.976589 5 Li dxy 81 0.951574 5 Li dyz + 136 -0.899119 7 Li dxy 139 -0.895229 7 Li dyz + 84 -0.727674 5 Li dxy 87 -0.715235 5 Li dyz + 142 0.678388 7 Li dxy 145 0.669050 7 Li dyz + 9 -0.429253 1 Li pz 95 -0.415936 6 Li px + + Vector 115 Occ=0.000000D+00 E= 1.144859D+00 + MO Center= -8.7D-02, 2.6D-01, 8.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.616298 6 Li s 14 3.478435 1 Li s + 10 3.024013 1 Li s 98 -3.009874 6 Li s + 6 2.354588 1 Li s 94 -2.352388 6 Li s + 27 -1.025183 1 Li dyy 115 1.020539 6 Li dyy + 112 0.879385 6 Li dxx 117 0.883275 6 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.147775D+00 + MO Center= 1.1D-02, -1.6D-01, -1.2D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.765034 1 Li s 73 -2.622461 5 Li s + 131 -2.611798 7 Li s 102 2.445926 6 Li s + 98 -2.364184 6 Li s 94 -2.339876 6 Li s + 10 -2.274981 1 Li s 6 -2.215559 1 Li s + 65 2.097951 5 Li s 123 2.059874 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.151618D+00 + MO Center= -4.6D-03, 1.8D-01, -5.8D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.836132 7 Li s 65 3.792050 5 Li s + 127 -1.984038 7 Li s 69 1.967013 5 Li s + 131 1.586617 7 Li s 73 -1.560454 5 Li s + 83 -1.169606 5 Li dxx 141 1.164871 7 Li dxx + 146 1.169798 7 Li dzz 88 -1.144799 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.182083D+00 + MO Center= -3.3D-02, -5.9D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.242159 1 Li s 102 -2.236031 6 Li s + 6 1.057499 1 Li s 94 -0.975900 6 Li s + 21 -0.739548 1 Li dyy 109 0.686951 6 Li dyy + 29 -0.605884 1 Li dzz 24 -0.601446 1 Li dxx + 112 0.555574 6 Li dxx 117 0.544323 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.189172D+00 + MO Center= -1.3D-02, -8.2D-01, -3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.584918 6 Li dzz 18 0.573420 1 Li dxx + 106 0.575179 6 Li dxx 23 -0.564261 1 Li dzz + 9 -0.393523 1 Li pz 22 0.377165 1 Li dyz + 7 0.371765 1 Li px 95 -0.372104 6 Li px + 28 -0.368122 1 Li dyz 97 0.364076 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.193682D+00 + MO Center= 2.1D-02, 6.1D-01, -6.4D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 3.543443 7 Li s 69 3.524018 5 Li s + 150 -2.044190 8 H s 43 -2.028062 3 H s + 98 -1.437402 6 Li s 123 1.442209 7 Li s + 65 1.373295 5 Li s 10 -1.307913 1 Li s + 53 -1.115987 4 H s 143 -1.118369 7 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.212947D+00 + MO Center= -3.9D-01, -2.8D-01, -3.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.492551 5 Li s 123 -1.436155 7 Li s + 25 -1.036048 1 Li dxy 28 1.024179 1 Li dyz + 73 -1.000059 5 Li s 131 0.967702 7 Li s + 22 -0.951015 1 Li dyz 19 0.944536 1 Li dxy + 7 -0.916320 1 Li px 9 0.893463 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.214878D+00 + MO Center= 4.1D-01, -1.6D-01, 4.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.879179 5 Li s 123 -1.817085 7 Li s + 73 -1.237924 5 Li s 131 1.189621 7 Li s + 116 1.128608 6 Li dyz 113 -1.072208 6 Li dxy + 97 1.020936 6 Li pz 110 -0.971441 6 Li dyz + 95 -0.952530 6 Li px 107 0.946062 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.219896D+00 + MO Center= 5.7D-02, -5.5D-01, 5.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.562168 6 Li s 14 8.903857 1 Li s + 94 3.601164 6 Li s 6 -3.255329 1 Li s + 95 -2.378029 6 Li px 97 -2.309524 6 Li pz + 7 -2.208244 1 Li px 9 -2.190527 1 Li pz + 10 -1.776716 1 Li s 98 1.754338 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.229220D+00 + MO Center= -7.9D-02, 9.3D-03, -7.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.749160 1 Li s 123 3.204611 7 Li s + 65 3.166330 5 Li s 131 -2.450274 7 Li s + 73 -2.413922 5 Li s 6 -1.599113 1 Li s + 8 -1.604046 1 Li py 126 -1.559414 7 Li pz + 66 -1.523878 5 Li px 68 1.446101 5 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.235229D+00 + MO Center= -1.4D-02, 4.9D-01, -1.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.692384 1 Li px 9 -0.674198 1 Li pz + 25 0.636776 1 Li dxy 28 -0.638534 1 Li dyz + 97 0.625363 6 Li pz 116 0.609654 6 Li dyz + 113 -0.586049 6 Li dxy 82 0.577106 5 Li dzz + 95 -0.579438 6 Li px 135 -0.577068 7 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.247797D+00 + MO Center= -3.2D-03, -8.5D-01, 3.4D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.267778 1 Li s 94 -5.289851 6 Li s + 14 2.243681 1 Li s 27 -2.170543 1 Li dyy + 102 -2.154610 6 Li s 115 2.164424 6 Li dyy + 98 -1.664024 6 Li s 10 1.590597 1 Li s + 29 -1.497637 1 Li dzz 24 -1.480691 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.267951D+00 + MO Center= -9.2D-03, -5.7D-01, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.300112 2 H s 52 -1.305768 4 H s + 53 1.290005 4 H s 33 -1.281271 2 H s + 143 0.774221 7 Li dxz 85 -0.765991 5 Li dxz + 126 0.736908 7 Li pz 66 -0.715401 5 Li px + 68 0.714318 5 Li pz 124 -0.710748 7 Li px + + Vector 128 Occ=0.000000D+00 E= 1.289475D+00 + MO Center= 5.8D-02, 6.8D-01, -4.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.373548 5 Li s 131 -1.223970 7 Li s + 67 0.963945 5 Li py 125 -0.944451 7 Li py + 79 -0.859731 5 Li dxz 137 0.836654 7 Li dxz + 85 0.796645 5 Li dxz 69 -0.771729 5 Li s + 143 -0.765571 7 Li dxz 127 0.730573 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.297555D+00 + MO Center= -6.5D-02, -1.9D-01, 5.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.506832 1 Li s 131 -2.408964 7 Li s + 73 -2.306375 5 Li s 102 2.216138 6 Li s + 33 1.596377 2 H s 53 1.571281 4 H s + 10 -1.227568 1 Li s 98 -1.192124 6 Li s + 32 -1.034357 2 H s 52 -0.995229 4 H s + + Vector 130 Occ=0.000000D+00 E= 1.371501D+00 + MO Center= 2.2D-02, 9.3D-01, 2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.182942 1 Li s 102 -4.043067 6 Li s + 150 -1.860022 8 H s 43 1.790131 3 H s + 149 1.621609 8 H s 42 -1.570526 3 H s + 154 -1.260877 8 H px 47 -1.250551 3 H px + 156 -1.239221 8 H pz 49 -1.229964 3 H pz + + Vector 131 Occ=0.000000D+00 E= 1.409263D+00 + MO Center= 1.4D-01, -3.0D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.322699 7 Li s 73 -2.724891 5 Li s + 127 -1.268345 7 Li s 123 0.949471 7 Li s + 126 0.872173 7 Li pz 124 -0.839098 7 Li px + 33 0.823276 2 H s 143 0.782496 7 Li dxz + 78 -0.760092 5 Li dxy 81 0.751387 5 Li dyz + + Vector 132 Occ=0.000000D+00 E= 1.410150D+00 + MO Center= -1.4D-01, -3.1D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.399511 5 Li s 127 2.059283 7 Li s + 73 -2.011239 5 Li s 6 -1.738976 1 Li s + 94 -1.721967 6 Li s 98 -1.672695 6 Li s + 10 -1.661001 1 Li s 102 1.567613 6 Li s + 43 -1.439096 3 H s 14 1.237445 1 Li s + + Vector 133 Occ=0.000000D+00 E= 1.523999D+00 + MO Center= 6.9D-02, 1.7D-01, -9.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.904115 5 Li s 123 12.695391 7 Li s + 6 12.216221 1 Li s 94 11.933512 6 Li s + 83 -5.059375 5 Li dxx 88 -5.072780 5 Li dzz + 86 -4.904842 5 Li dyy 141 -4.639420 7 Li dxx + 146 -4.651549 7 Li dzz 144 -4.467383 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.526567D+00 + MO Center= -6.5D-02, 9.4D-01, 9.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.777193 7 Li s 65 16.901413 5 Li s + 144 6.424040 7 Li dyy 146 6.243676 7 Li dzz + 141 6.203375 7 Li dxx 86 -6.122959 5 Li dyy + 83 -5.911099 5 Li dxx 88 -5.891035 5 Li dzz + 119 3.107840 7 Li s 135 2.998029 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.608930D+00 + MO Center= 6.2D-02, -4.1D-01, 6.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.526317 6 Li s 6 13.154373 1 Li s + 123 -9.632410 7 Li s 65 -9.551492 5 Li s + 115 -5.795928 6 Li dyy 112 -5.498706 6 Li dxx + 117 -5.493569 6 Li dzz 27 -5.194267 1 Li dyy + 24 -4.919771 1 Li dxx 29 -4.925800 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.617864D+00 + MO Center= -8.8D-02, -1.1D+00, -9.2D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.052494 1 Li s 94 -13.962086 6 Li s + 14 11.009644 1 Li s 102 -10.799981 6 Li s + 24 -6.680472 1 Li dxx 29 -6.656815 1 Li dzz + 112 6.224029 6 Li dxx 117 6.193468 6 Li dzz + 27 -5.997083 1 Li dyy 115 5.581197 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.312888D+00 + MO Center= -1.8D-02, -1.1D+00, -2.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.095708 2 H s 52 2.103141 4 H s + 33 -1.900627 2 H s 53 -1.905265 4 H s + 31 -1.861404 2 H s 51 -1.867149 4 H s + 14 -1.372859 1 Li s 131 1.369608 7 Li s + 73 1.360738 5 Li s 102 -1.363103 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.354326D+00 + MO Center= -2.6D-02, -1.1D+00, -2.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.013802 2 H s 52 2.008185 4 H s + 31 1.856410 2 H s 51 -1.850538 4 H s + 33 1.552491 2 H s 53 -1.546667 4 H s + 73 -1.324169 5 Li s 131 1.327626 7 Li s + 30 -1.152347 2 H s 50 1.148678 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.444667D+00 + MO Center= 5.0D-02, 1.7D+00, 5.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.572522 8 H s 41 2.533527 3 H s + 42 -1.723119 3 H s 149 1.706064 8 H s + 94 1.611660 6 Li s 6 -1.482364 1 Li s + 150 -1.366559 8 H s 43 1.324128 3 H s + 147 1.189396 8 H s 40 -1.167723 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.563127D+00 + MO Center= 3.5D-02, 1.7D+00, 4.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.727117 5 Li s 127 2.731456 7 Li s + 43 -2.346695 3 H s 150 -2.230466 8 H s + 41 -1.977193 3 H s 148 -1.929149 8 H s + 42 1.798823 3 H s 149 1.753065 8 H s + 10 -1.492083 1 Li s 98 -1.476465 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.358629D+00 + MO Center= 4.1D-02, 1.7D+00, 4.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.784405 5 Li s 123 0.784372 7 Li s + 44 0.648709 3 H px 151 -0.642475 8 H px + 46 0.637995 3 H pz 153 -0.631132 8 H pz + 47 -0.455174 3 H px 154 0.453617 8 H px + 49 -0.447539 3 H pz 156 0.445718 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.750214D+00 + MO Center= 4.4D-02, 1.6D+00, 5.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.643273 8 H pz 46 -0.636055 3 H pz + 151 -0.632564 8 H px 44 0.624546 3 H px + 156 -0.530117 8 H pz 49 0.524371 3 H pz + 154 0.520147 8 H px 47 -0.516074 3 H px + 124 0.167785 7 Li px 68 -0.161310 5 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.754741D+00 + MO Center= -2.8D-03, 1.6D-01, -4.1D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.906269 6 Li s 10 0.881677 1 Li s + 45 -0.629732 3 H py 152 0.600886 8 H py + 42 -0.551665 3 H s 48 0.522473 3 H py + 155 -0.498818 8 H py 149 0.489668 8 H s + 54 0.475577 4 H px 36 0.467269 2 H pz + + Vector 144 Occ=0.000000D+00 E= 3.770544D+00 + MO Center= 6.3D-03, -3.7D-01, -9.8D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.349040 6 Li s 6 1.328682 1 Li s + 32 -1.119089 2 H s 52 -1.122007 4 H s + 65 0.962946 5 Li s 123 0.961693 7 Li s + 69 -0.900315 5 Li s 127 -0.901236 7 Li s + 149 0.752559 8 H s 42 0.744008 3 H s + + Vector 145 Occ=0.000000D+00 E= 3.794374D+00 + MO Center= 5.8D-03, 3.2D-01, 2.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.455279 6 Li s 14 6.366004 1 Li s + 7 -1.265350 1 Li px 95 -1.261482 6 Li px + 9 -1.254864 1 Li pz 97 -1.230408 6 Li pz + 94 0.874087 6 Li s 6 -0.821752 1 Li s + 15 0.761639 1 Li px 17 0.750604 1 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813328D+00 + MO Center= -1.1D-02, -1.1D+00, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.653222 4 H px 34 0.637959 2 H px + 36 0.635931 2 H pz 56 -0.632195 4 H pz + 97 0.593450 6 Li pz 7 0.579863 1 Li px + 9 -0.573019 1 Li pz 95 -0.570496 6 Li px + 57 0.509511 4 H px 37 -0.497140 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.819223D+00 + MO Center= -2.0D-02, -1.1D+00, -2.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.561187 2 H s 52 -1.557435 4 H s + 55 0.762195 4 H py 35 -0.755224 2 H py + 58 -0.629232 4 H py 38 0.624351 2 H py + 67 -0.594559 5 Li py 125 0.581735 7 Li py + 33 -0.523025 2 H s 53 0.517476 4 H s + + Vector 148 Occ=0.000000D+00 E= 3.838367D+00 + MO Center= -2.3D-02, -1.1D+00, -2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.901912 1 Li s 73 -0.752356 5 Li s + 131 -0.750672 7 Li s 125 -0.682524 7 Li py + 67 -0.674848 5 Li py 35 0.656407 2 H py + 55 0.647245 4 H py 102 0.623916 6 Li s + 38 -0.526612 2 H py 58 -0.518303 4 H py + + Vector 149 Occ=0.000000D+00 E= 3.848670D+00 + MO Center= -2.3D-02, -9.7D-01, -1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.246642 5 Li s 131 -1.250344 7 Li s + 9 -0.613282 1 Li pz 97 -0.609655 6 Li pz + 7 0.603392 1 Li px 95 0.598802 6 Li px + 67 0.570026 5 Li py 125 -0.568522 7 Li py + 36 0.540467 2 H pz 52 -0.533329 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.928167D+00 + MO Center= 3.3D-02, 1.4D+00, 3.8D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.773296 5 Li s 123 -0.768071 7 Li s + 46 -0.615305 3 H pz 153 -0.608569 8 H pz + 44 0.605165 3 H px 151 0.597937 8 H px + 49 0.462961 3 H pz 47 -0.455329 3 H px + 156 0.455658 8 H pz 154 -0.447461 8 H px + + Vector 151 Occ=0.000000D+00 E= 3.955377D+00 + MO Center= 2.4D-02, 8.7D-01, 2.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.195297 3 H s 149 1.174986 8 H s + 32 0.814253 2 H s 52 0.816000 4 H s + 45 0.777026 3 H py 152 0.769345 8 H py + 6 0.607823 1 Li s 48 -0.591623 3 H py + 127 0.583118 7 Li s 155 -0.583677 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.323042D+00 + MO Center= 2.9D-02, 5.4D-01, 2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.920728 5 Li s 123 2.908188 7 Li s + 94 -1.454661 6 Li s 6 -1.306791 1 Li s + 60 -1.033087 5 Li s 118 -1.029156 7 Li s + 61 0.856647 5 Li s 119 0.853874 7 Li s + 86 -0.668577 5 Li dyy 144 -0.665691 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.341303D+00 + MO Center= -4.6D-02, -1.1D+00, -5.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.307862 1 Li s 94 -3.232448 6 Li s + 14 -1.484086 1 Li s 102 1.474700 6 Li s + 1 -1.173732 1 Li s 89 1.144091 6 Li s + 2 1.008850 1 Li s 90 -0.983619 6 Li s + 98 0.830088 6 Li s 10 -0.822581 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.371425D+00 + MO Center= 1.4D-02, 9.8D-01, 1.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.855768 5 Li s 123 -2.858465 7 Li s + 60 -1.112494 5 Li s 118 1.113040 7 Li s + 61 0.924187 5 Li s 119 -0.924805 7 Li s + 73 0.787244 5 Li s 131 -0.788533 7 Li s + 88 -0.741367 5 Li dzz 83 -0.736393 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.411793D+00 + MO Center= -1.1D-02, -7.4D-01, -6.0D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.548943 6 Li s 6 2.517673 1 Li s + 89 -1.039955 6 Li s 1 -1.028884 1 Li s + 123 0.969038 7 Li s 65 0.947729 5 Li s + 90 0.871168 6 Li s 2 0.861259 1 Li s + 106 -0.659416 6 Li dxx 111 -0.658915 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.931425D+00 + MO Center= 4.4D-02, 1.7D+00, 5.2D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -1.112347 8 H s 42 1.103701 3 H s + 43 -0.756207 3 H s 154 0.742536 8 H px + 47 0.738037 3 H px 150 0.731737 8 H s + 156 0.730007 8 H pz 49 0.725144 3 H pz + 151 -0.658980 8 H px 44 -0.654728 3 H px alpha - beta orbital overlaps @@ -15506,32 +24304,32 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 25 - overlap 0.702 0.882 0.700 0.979 0.982 0.978 0.928 0.838 0.879 0.711 + overlap 0.702 0.882 0.700 0.979 0.981 0.978 0.926 0.836 0.881 0.717 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 23 22 27 20 21 24 29 28 30 - overlap 0.568 0.860 0.725 0.781 0.696 0.790 0.707 0.849 0.923 0.941 + overlap 0.582 0.862 0.714 0.760 0.701 0.770 0.708 0.859 0.934 0.941 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 0.979 0.852 0.977 0.929 0.901 0.973 0.984 0.895 0.913 0.930 + beta 31 32 33 34 35 37 36 38 39 40 + overlap 0.979 0.870 0.979 0.929 0.897 0.977 0.986 0.887 0.867 0.932 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 43 42 45 47 46 48 52 49 - overlap 0.945 0.973 0.766 0.793 0.992 0.968 0.860 0.846 0.871 0.955 + beta 41 44 42 43 45 47 46 48 52 49 + overlap 0.933 0.974 0.839 0.870 0.992 0.968 0.860 0.847 0.873 0.954 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 55 54 53 56 58 57 59 60 - overlap 0.887 0.814 0.980 0.956 0.893 0.845 0.966 0.989 0.955 0.977 + overlap 0.885 0.814 0.981 0.956 0.893 0.847 0.967 0.989 0.955 0.977 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 65 64 63 66 67 69 68 70 - overlap 0.951 0.947 0.965 0.942 0.982 0.941 0.934 0.928 0.974 0.973 + overlap 0.952 0.947 0.965 0.942 0.982 0.941 0.934 0.928 0.974 0.973 alpha 71 72 73 74 75 76 77 78 79 80 @@ -15541,12 +24339,12 @@ task dft frequencies numerical alpha 81 82 83 84 85 86 87 88 89 90 beta 82 81 84 83 92 85 87 86 89 91 - overlap 0.902 0.995 0.826 0.676 0.677 0.997 0.995 0.995 0.806 0.778 + overlap 0.907 0.995 0.827 0.679 0.676 0.997 0.995 0.995 0.806 0.778 alpha 91 92 93 94 95 96 97 98 99 100 beta 88 90 94 93 95 96 97 98 99 100 - overlap 0.857 0.768 0.760 0.980 0.969 0.966 0.992 0.979 0.990 0.997 + overlap 0.857 0.768 0.760 0.980 0.968 0.965 0.992 0.979 0.990 0.997 alpha 101 102 103 104 105 106 107 108 109 110 @@ -15556,7 +24354,7 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 110 112 113 117 116 114 115 118 119 120 - overlap 0.900 0.995 0.994 0.935 0.989 0.934 0.971 0.932 0.697 0.840 + overlap 0.900 0.995 0.994 0.935 0.989 0.933 0.971 0.932 0.697 0.840 alpha 121 122 123 124 125 126 127 128 129 130 @@ -15566,12 +24364,12 @@ task dft frequencies numerical alpha 131 132 133 134 135 136 137 138 139 140 beta 132 131 133 134 136 135 139 137 138 140 - overlap 0.971 0.967 0.997 0.997 0.994 0.994 0.996 0.998 1.000 0.997 + overlap 0.971 0.968 0.997 0.997 0.994 0.994 0.996 0.998 1.000 0.997 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 149 148 150 - overlap 0.998 1.000 0.738 0.764 0.936 0.835 0.834 0.815 0.997 0.818 + overlap 0.998 1.000 0.741 0.767 0.936 0.836 0.834 0.815 0.997 0.818 alpha 151 152 153 154 155 156 @@ -15586,13 +24384,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00431997 y = -0.08512130 z = -0.00516933 + x = -0.00432046 y = -0.08512129 z = -0.00517022 moments of inertia (a.u.) ------------------ - 302.743728529997 -1.258275497985 65.047035557187 - -1.258275497985 335.845488060463 -0.562964351840 - 65.047035557187 -0.562964351840 300.570698322345 + 302.743387402134 -1.258268403973 65.047057798854 + -1.258268403973 335.844445987063 -0.563033558445 + 65.047057798854 -0.563033558445 300.570314318094 Multipole analysis of the density --------------------------------- @@ -15601,18 +24399,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.004664 -0.011084 0.030826 -0.015079 - 1 0 1 0 0.643539 -0.805772 1.466912 -0.017600 - 1 0 0 1 0.002799 -0.015448 0.037110 -0.018863 + 1 1 0 0 0.004664 -0.011081 0.030829 -0.015084 + 1 0 1 0 0.643534 -0.805784 1.466918 -0.017600 + 1 0 0 1 0.002798 -0.015444 0.037114 -0.018872 - 2 2 0 0 -4.689411 -45.228594 -37.419533 77.958716 - 2 1 1 0 0.033372 -0.396234 -0.499957 0.929563 - 2 1 0 1 -3.117105 13.241246 16.769206 -33.127557 - 2 0 2 0 -9.146580 -45.401360 -37.806722 74.061502 - 2 0 1 1 -0.023237 -0.293103 -0.378882 0.648748 - 2 0 0 2 -4.575702 -45.664239 -37.966272 79.054809 + 2 2 0 0 -4.689342 -45.228387 -37.419490 77.958534 + 2 1 1 0 0.033371 -0.396232 -0.499959 0.929562 + 2 1 0 1 -3.117013 13.241340 16.769226 -33.127579 + 2 0 2 0 -9.146528 -45.401382 -37.806783 74.061637 + 2 0 1 1 -0.023231 -0.293117 -0.378898 0.648784 + 2 0 0 2 -4.575642 -45.664054 -37.966242 79.054653 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 25.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -15628,26 +24486,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.944883 -2.023833 -1.925030 0.003226 0.004771 0.003184 - 2 h -2.321787 -2.173439 2.265324 -0.003611 -0.005338 0.003488 - 3 h -0.700706 3.215791 -0.672029 -0.007990 0.000147 -0.007827 - 4 h 2.238010 -2.150186 -2.365796 0.003431 -0.005345 -0.003647 - 5 li 2.747785 1.765104 -2.737923 -0.002730 0.000762 0.002819 - 6 li 1.866486 -2.154660 1.826581 -0.003100 0.005010 -0.003025 - 7 li -2.700310 1.733555 2.799577 0.002813 0.000725 -0.002800 - 8 h 0.862168 3.129738 0.864021 0.007960 -0.000731 0.007808 + 1 li -1.944876 -2.023837 -1.925024 0.003226 0.004771 0.003184 + 2 h -2.321794 -2.173445 2.265330 -0.003611 -0.005338 0.003488 + 3 h -0.700715 3.215803 -0.672039 -0.007990 0.000147 -0.007827 + 4 h 2.238015 -2.150192 -2.365803 0.003432 -0.005345 -0.003647 + 5 li 2.747779 1.765104 -2.737921 -0.002730 0.000762 0.002819 + 6 li 1.866481 -2.154657 1.826576 -0.003099 0.005010 -0.003025 + 7 li -2.700308 1.733556 2.799571 0.002813 0.000724 -0.002800 + 8 h 0.862181 3.129737 0.864035 0.007960 -0.000731 0.007808 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.59 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 6.12 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -29.67442497 -5.7D-03 0.00799 0.00446 0.13352 0.21206 254.0 +@ 3 -29.67442426 -5.7D-03 0.00799 0.00446 0.13352 0.21207 17.9 @@ -15682,9 +24540,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -15708,7 +24566,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -15720,66 +24578,66 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 244.8 - Time prior to 1st pass: 244.8 + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 14.999983937976 + Grid integrated density: 14.999983930769 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6776354135 -4.93D+01 3.09D-03 6.64D-04 249.1 - 4.36D-04 3.75D-04 - Grid integrated density: 14.999983853012 + d= 0,ls=0.0,diis 1 -29.6776344599 -4.93D+01 3.09D-03 6.64D-04 18.3 + 4.35D-04 3.75D-04 + Grid integrated density: 14.999983846180 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6782727860 -6.37D-04 1.41D-03 7.94D-05 253.7 + d= 0,ls=0.0,diis 2 -29.6782717643 -6.37D-04 1.40D-03 7.95D-05 18.5 9.80D-05 5.19D-05 - Grid integrated density: 14.999983553332 + Grid integrated density: 14.999983546077 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6783197429 -4.70D-05 3.71D-04 3.88D-05 258.3 - 4.75D-05 2.21D-05 - Grid integrated density: 14.999983690376 + d= 0,ls=0.0,diis 3 -29.6783187863 -4.70D-05 3.69D-04 3.88D-05 18.8 + 4.74D-05 2.21D-05 + Grid integrated density: 14.999983683301 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6783665979 -4.69D-05 5.81D-05 2.29D-06 263.1 + d= 0,ls=0.0,diis 4 -29.6783656923 -4.69D-05 5.71D-05 2.29D-06 19.0 1.45D-05 1.63D-06 - Grid integrated density: 14.999983653742 + Grid integrated density: 14.999983646645 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6783685962 -2.00D-06 1.45D-05 1.97D-07 267.7 - 4.99D-06 2.14D-07 - Grid integrated density: 14.999983660973 + d= 0,ls=0.0,diis 5 -29.6783676918 -2.00D-06 1.40D-05 1.98D-07 19.2 + 5.02D-06 2.15D-07 + Grid integrated density: 14.999983653879 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6783688291 -2.33D-07 3.48D-06 1.98D-08 272.4 - 2.46D-06 1.02D-08 + d= 0,ls=0.0,diis 6 -29.6783679227 -2.31D-07 3.62D-06 1.98D-08 19.5 + 2.37D-06 1.02D-08 - Total DFT energy = -29.678368829113 - One electron energy = -77.830918340376 - Coulomb energy = 34.336732532043 - Exchange-Corr. energy = -5.820610659526 - Nuclear repulsion energy = 19.636427638747 + Total DFT energy = -29.678367922656 + One electron energy = -77.831072985981 + Coulomb energy = 34.336809531849 + Exchange-Corr. energy = -5.820611482422 + Nuclear repulsion energy = 19.636507013898 - Numeric. integr. density = 14.999983660973 + Numeric. integr. density = 14.999983653879 - Total iterative time = 27.6s + Total iterative time = 1.4s @@ -15791,943 +24649,1558 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587537 5 Li s 61 0.432239 5 Li s + 65 0.106252 5 Li s 83 -0.046129 5 Li dxx + 88 -0.046146 5 Li dzz 86 -0.045640 5 Li dyy + 131 0.033672 7 Li s 69 0.026920 5 Li s Vector 2 Occ=1.000000D+00 E=-1.789162D+00 MO Center= -1.5D+00, 9.2D-01, 1.5D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587529 7 Li s 119 0.432280 7 Li s + 118 0.587529 7 Li s 119 0.432281 7 Li s + 123 0.106287 7 Li s 141 -0.045817 7 Li dxx + 146 -0.046039 7 Li dzz 144 -0.045563 7 Li dyy + 73 0.035026 5 Li s 127 0.026628 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.770198D+00 + Vector 3 Occ=1.000000D+00 E=-1.770199D+00 MO Center= -6.8D-01, -1.1D+00, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.531799 1 Li s 2 0.389881 1 Li s - 89 0.250511 6 Li s 90 0.184748 6 Li s + 1 0.531808 1 Li s 2 0.389887 1 Li s + 89 0.250493 6 Li s 90 0.184735 6 Li s + 6 0.099312 1 Li s 94 0.052974 6 Li s + 102 -0.051199 6 Li s 24 -0.045327 1 Li dxx + 29 -0.045283 1 Li dzz 27 -0.044144 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.769835D+00 MO Center= 6.4D-01, -1.2D+00, 6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.532100 6 Li s 90 0.388723 6 Li s - 1 -0.251126 1 Li s 2 -0.182391 1 Li s + 89 0.532108 6 Li s 90 0.388729 6 Li s + 1 -0.251108 1 Li s 2 -0.182378 1 Li s + 94 0.091993 6 Li s 14 -0.074063 1 Li s + 102 0.053948 6 Li s 112 -0.050374 6 Li dxx + 117 -0.050124 6 Li dzz 115 -0.045361 6 Li dyy - Vector 5 Occ=1.000000D+00 E=-4.137818D-01 + Vector 5 Occ=1.000000D+00 E=-4.137805D-01 MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.231560 3 H s 148 0.231420 8 H s + 41 0.231559 3 H s 148 0.231419 8 H s 149 0.176502 8 H s 42 0.175530 3 H s - 40 0.150448 3 H s 147 0.150437 8 H s + 40 0.150447 3 H s 147 0.150436 8 H s + 65 0.107481 5 Li s 123 0.107445 7 Li s + 69 0.095945 5 Li s 127 0.096078 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.857380D-01 + Vector 6 Occ=1.000000D+00 E=-2.857385D-01 MO Center= -1.7D-02, -9.0D-01, -2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.214596 2 H s 52 0.215091 4 H s - 6 0.204332 1 Li s 94 0.203891 6 Li s - 31 0.168676 2 H s 51 0.169023 4 H s + 32 0.214591 2 H s 52 0.215087 4 H s + 6 0.204327 1 Li s 94 0.203886 6 Li s + 31 0.168676 2 H s 51 0.169024 4 H s + 30 0.112178 2 H s 50 0.112387 4 H s + 65 0.103650 5 Li s 123 0.103535 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.626798D-01 + Vector 7 Occ=1.000000D+00 E=-2.626806D-01 MO Center= -2.1D-02, -9.5D-01, -2.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.238694 2 H s 52 -0.238390 4 H s - 31 0.189787 2 H s 51 -0.189493 4 H s - 65 -0.158351 5 Li s 123 0.158565 7 Li s + 32 0.238700 2 H s 52 -0.238395 4 H s + 31 0.189787 2 H s 51 -0.189492 4 H s + 65 -0.158348 5 Li s 123 0.158563 7 Li s + 30 0.123899 2 H s 50 -0.123701 4 H s + 9 0.067914 1 Li pz 97 0.067977 6 Li pz - Vector 8 Occ=1.000000D+00 E=-1.941071D-01 + Vector 8 Occ=1.000000D+00 E=-1.941089D-01 MO Center= 1.9D-02, 1.0D+00, 2.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.571065 1 Li s 102 -0.565344 6 Li s - 150 -0.381013 8 H s 43 0.377485 3 H s - 149 -0.364228 8 H s 42 0.359928 3 H s - 10 0.235489 1 Li s 98 -0.232617 6 Li s + 14 0.568042 1 Li s 102 -0.562256 6 Li s + 150 -0.380983 8 H s 43 0.377451 3 H s + 149 -0.364233 8 H s 42 0.359934 3 H s + 10 0.235444 1 Li s 98 -0.232587 6 Li s + 41 0.142920 3 H s 148 -0.143451 8 H s - Vector 9 Occ=0.000000D+00 E=-1.448078D-01 + Vector 9 Occ=0.000000D+00 E=-1.448073D-01 MO Center= 1.3D-01, 1.5D+00, -5.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.283301 1 Li s 98 0.246309 6 Li s - 65 0.199787 5 Li s 123 0.187210 7 Li s - 71 0.157592 5 Li py 69 0.151789 5 Li s + 10 0.283555 1 Li s 98 0.246549 6 Li s + 65 0.199807 5 Li s 123 0.187225 7 Li s + 71 0.157737 5 Li py 69 0.151430 5 Li s + 129 0.147907 7 Li py 70 0.142262 5 Li px + 130 0.139133 7 Li pz 127 0.135503 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.427053D-01 + Vector 10 Occ=0.000000D+00 E=-1.427045D-01 MO Center= -6.1D-02, 1.9D+00, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.331194 7 Li s 69 0.324003 5 Li s - 73 0.319706 5 Li s 131 -0.319158 7 Li s - 123 -0.260310 7 Li s 65 0.251994 5 Li s - 129 -0.189270 7 Li py 71 0.183155 5 Li py + 127 -0.330936 7 Li s 69 0.323771 5 Li s + 73 0.324361 5 Li s 131 -0.323881 7 Li s + 123 -0.260330 7 Li s 65 0.252009 5 Li s + 129 -0.189419 7 Li py 71 0.183293 5 Li py + 130 -0.135069 7 Li pz 70 0.125647 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.211931D-01 + Vector 11 Occ=0.000000D+00 E=-1.211917D-01 MO Center= -1.5D-01, 2.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.230294 1 Li s 73 -1.085741 5 Li s - 131 -1.090147 7 Li s 102 1.037521 6 Li s - 98 0.730944 6 Li s 10 0.717714 1 Li s - 33 -0.539772 2 H s 53 -0.540751 4 H s - 16 0.228173 1 Li py 104 0.211384 6 Li py + 14 1.235840 1 Li s 73 -1.090405 5 Li s + 131 -1.094856 7 Li s 102 1.041723 6 Li s + 98 0.730424 6 Li s 10 0.717115 1 Li s + 33 -0.539533 2 H s 53 -0.540511 4 H s + 16 0.229056 1 Li py 104 0.211993 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.165301D-01 - MO Center= -5.6D-02, -2.7D+00, -7.0D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.165276D-01 + MO Center= -5.5D-02, -2.7D+00, -6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.478710 1 Li py 100 0.480079 6 Li py - 102 -0.301693 6 Li s 14 -0.278831 1 Li s - 127 -0.226276 7 Li s 69 -0.224952 5 Li s + 12 0.479493 1 Li py 100 0.480934 6 Li py + 102 -0.320793 6 Li s 14 -0.292766 1 Li s + 127 -0.227836 7 Li s 69 -0.226504 5 Li s + 73 0.161946 5 Li s 131 0.161921 7 Li s + 65 0.143390 5 Li s 123 0.143552 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.157356D-01 + Vector 13 Occ=0.000000D+00 E=-1.157351D-01 MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.479567 6 Li s 14 2.311160 1 Li s - 150 0.697952 8 H s 43 -0.668252 3 H s - 149 0.369230 8 H s 42 -0.348315 3 H s - 15 0.247984 1 Li px 103 0.248419 6 Li px - 17 0.245059 1 Li pz 105 0.243135 6 Li pz + 102 -2.506098 6 Li s 14 2.335748 1 Li s + 150 0.697707 8 H s 43 -0.667904 3 H s + 149 0.369336 8 H s 42 -0.348304 3 H s + 15 0.251526 1 Li px 103 0.252091 6 Li px + 17 0.248567 1 Li pz 105 0.246728 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.129831D-01 + Vector 14 Occ=0.000000D+00 E=-1.129804D-01 MO Center= 1.2D-03, 3.0D-01, -2.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.235068 5 Li px 128 -0.234598 7 Li px - 72 0.231423 5 Li pz 130 -0.230879 7 Li pz - 66 0.183034 5 Li px 124 -0.181610 7 Li px - 126 -0.180197 7 Li pz 68 0.179014 5 Li pz + 70 0.235239 5 Li px 128 -0.234768 7 Li px + 72 0.231588 5 Li pz 130 -0.231046 7 Li pz + 66 0.183010 5 Li px 124 -0.181585 7 Li px + 126 -0.180173 7 Li pz 68 0.178989 5 Li pz + 13 0.127089 1 Li pz 101 -0.126288 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.377874D-02 + Vector 15 Occ=0.000000D+00 E=-9.375423D-02 MO Center= 7.2D-02, 2.2D+00, 3.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.070466 7 Li s 73 -2.048813 5 Li s - 14 1.982320 1 Li s 102 1.966129 6 Li s - 43 0.620386 3 H s 150 0.549601 8 H s - 53 -0.543430 4 H s 33 -0.538332 2 H s - 71 -0.509273 5 Li py 72 -0.508070 5 Li pz + 131 -2.087406 7 Li s 73 -2.065166 5 Li s + 14 1.996850 1 Li s 102 1.985287 6 Li s + 43 0.623808 3 H s 150 0.552818 8 H s + 53 -0.545809 4 H s 33 -0.540656 2 H s + 71 -0.511722 5 Li py 72 -0.509924 5 Li pz - Vector 16 Occ=0.000000D+00 E=-9.036313D-02 - MO Center= -3.6D-02, -6.3D-01, 1.1D-03, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-9.034183D-02 + MO Center= -3.6D-02, -6.2D-01, 1.2D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.051141 5 Li s 131 -2.024123 7 Li s - 69 -1.064098 5 Li s 127 1.068422 7 Li s - 72 -0.523782 5 Li pz 128 0.520274 7 Li px - 130 -0.515569 7 Li pz 70 0.503316 5 Li px - 75 -0.418254 5 Li py 133 0.412755 7 Li py + 73 2.118553 5 Li s 131 -2.090305 7 Li s + 69 -1.067016 5 Li s 127 1.071547 7 Li s + 72 -0.524363 5 Li pz 128 0.520988 7 Li px + 130 -0.516241 7 Li pz 70 0.503841 5 Li px + 75 -0.424465 5 Li py 133 0.418615 7 Li py - Vector 17 Occ=0.000000D+00 E=-8.272468D-02 - MO Center= 4.5D-03, 1.8D+00, 1.2D-02, r^2= 3.9D+01 + Vector 17 Occ=0.000000D+00 E=-8.268802D-02 + MO Center= 4.4D-03, 1.8D+00, 1.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.726195 6 Li s 14 6.583410 1 Li s - 98 2.508199 6 Li s 10 -2.492510 1 Li s - 104 -0.997573 6 Li py 16 0.908429 1 Li py - 15 0.900327 1 Li px 17 0.892132 1 Li pz - 103 0.878909 6 Li px 105 0.859060 6 Li pz + 102 -6.717124 6 Li s 14 6.578212 1 Li s + 98 2.512832 6 Li s 10 -2.497241 1 Li s + 104 -0.995274 6 Li py 16 0.907252 1 Li py + 15 0.895012 1 Li px 17 0.886871 1 Li pz + 103 0.873238 6 Li px 105 0.853482 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.442558D-02 - MO Center= 2.4D-02, 6.2D-01, 2.1D-02, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.437570D-02 + MO Center= 2.3D-02, 6.2D-01, 2.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.338110 5 Li s 131 2.314780 7 Li s - 14 -1.500259 1 Li s 10 -1.452512 1 Li s - 98 -1.449236 6 Li s 102 -1.456298 6 Li s - 33 0.716100 2 H s 53 0.711346 4 H s - 75 -0.581669 5 Li py 133 -0.576871 7 Li py + 73 2.351068 5 Li s 131 2.328178 7 Li s + 14 -1.510291 1 Li s 102 -1.468494 6 Li s + 10 -1.453121 1 Li s 98 -1.449807 6 Li s + 33 0.722199 2 H s 53 0.717415 4 H s + 75 -0.585458 5 Li py 133 -0.580404 7 Li py - Vector 19 Occ=0.000000D+00 E=-7.113116D-02 - MO Center= 6.3D-03, -4.9D-01, -1.1D-02, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.105843D-02 + MO Center= 5.4D-03, -5.0D-01, -1.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.745982 5 Li s 131 -1.732676 7 Li s - 33 1.033693 2 H s 53 -1.034383 4 H s - 69 0.739318 5 Li s 130 0.738357 7 Li pz - 70 -0.731585 5 Li px 72 0.734022 5 Li pz - 127 -0.725978 7 Li s 128 -0.718729 7 Li px + 73 1.760218 5 Li s 131 -1.748413 7 Li s + 33 1.046430 2 H s 53 -1.047213 4 H s + 69 0.741959 5 Li s 130 0.743441 7 Li pz + 70 -0.736603 5 Li px 72 0.739027 5 Li pz + 127 -0.728488 7 Li s 128 -0.723696 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.766820D-02 - MO Center= -5.3D-02, -2.2D+00, -6.5D-02, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.758145D-02 + MO Center= -5.2D-02, -2.1D+00, -6.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.802763 6 Li s 14 3.775985 1 Li s - 43 2.051480 3 H s 150 -2.041261 8 H s - 10 -1.784128 1 Li s 98 1.764963 6 Li s - 100 1.027955 6 Li py 12 -0.979813 1 Li py - 11 -0.481081 1 Li px 13 -0.482980 1 Li pz + 102 -4.395690 6 Li s 14 4.349567 1 Li s + 43 2.073335 3 H s 150 -2.063873 8 H s + 10 -1.778301 1 Li s 98 1.759865 6 Li s + 100 1.034220 6 Li py 12 -0.987389 1 Li py + 11 -0.479751 1 Li px 13 -0.481749 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.426544D-02 - MO Center= 5.2D-02, 3.1D+00, 1.9D-02, r^2= 3.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.410814D-02 + MO Center= 5.0D-02, 3.1D+00, 2.0D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.910833 7 Li s 73 2.844116 5 Li s - 69 -1.532202 5 Li s 127 1.517946 7 Li s - 71 1.132301 5 Li py 129 -1.123027 7 Li py - 33 -0.788516 2 H s 53 0.769668 4 H s - 76 0.742081 5 Li pz 134 0.742159 7 Li pz + 131 -3.286913 7 Li s 73 3.218216 5 Li s + 69 -1.570972 5 Li s 127 1.555361 7 Li s + 71 1.154218 5 Li py 129 -1.144570 7 Li py + 33 -0.815912 2 H s 53 0.798081 4 H s + 76 0.793233 5 Li pz 134 0.795538 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.329760D-02 - MO Center= -9.4D-02, -9.3D-01, -6.5D-02, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.306187D-02 + MO Center= -9.2D-02, -9.7D-01, -6.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.307787 4 H s 33 1.294033 2 H s - 131 -1.066765 7 Li s 73 -1.033334 5 Li s - 98 -0.711296 6 Li s 102 0.644194 6 Li s - 150 0.614884 8 H s 10 -0.598791 1 Li s - 11 -0.587420 1 Li px 99 0.588625 6 Li px + 53 1.341127 4 H s 33 1.327654 2 H s + 131 -1.102458 7 Li s 73 -1.067748 5 Li s + 98 -0.714623 6 Li s 102 0.701282 6 Li s + 150 0.622886 8 H s 11 -0.607743 1 Li px + 99 0.608447 6 Li px 10 -0.600354 1 Li s - Vector 23 Occ=0.000000D+00 E=-6.100259D-02 - MO Center= -5.0D-02, 7.1D-01, -8.5D-04, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.081032D-02 + MO Center= -5.9D-02, 7.7D-01, 2.7D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.983139 5 Li s 102 8.946806 6 Li s - 131 -8.956175 7 Li s 14 8.545371 1 Li s - 98 2.861110 6 Li s 10 2.822214 1 Li s - 127 -2.252056 7 Li s 69 -2.237518 5 Li s - 75 1.700835 5 Li py 133 1.686787 7 Li py + 73 -8.525200 5 Li s 102 8.498313 6 Li s + 131 -8.505371 7 Li s 14 8.116100 1 Li s + 98 2.819386 6 Li s 10 2.777885 1 Li s + 127 -2.264077 7 Li s 69 -2.244782 5 Li s + 134 1.648170 7 Li pz 75 1.616119 5 Li py - Vector 24 Occ=0.000000D+00 E=-6.096521D-02 - MO Center= 5.8D-02, 1.7D+00, -1.2D-02, r^2= 5.1D+01 + Vector 24 Occ=0.000000D+00 E=-6.079885D-02 + MO Center= 6.0D-02, 1.7D+00, -5.3D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.342355 5 Li px 132 -1.280945 7 Li px - 76 1.132208 5 Li pz 134 -1.090690 7 Li pz - 73 -0.637384 5 Li s 17 -0.598689 1 Li pz - 103 -0.591308 6 Li px 102 0.577231 6 Li s - 14 0.574350 1 Li s 70 0.563098 5 Li px + 73 -2.154808 5 Li s 102 2.087130 6 Li s + 131 -2.064364 7 Li s 14 2.029211 1 Li s + 74 1.563977 5 Li px 132 -1.468080 7 Li px + 76 0.894602 5 Li pz 134 -0.813886 7 Li pz + 70 0.769107 5 Li px 98 0.711141 6 Li s - Vector 25 Occ=0.000000D+00 E=-6.066680D-02 - MO Center= 5.1D-02, -2.2D-01, 1.2D-01, r^2= 4.3D+01 + Vector 25 Occ=0.000000D+00 E=-6.056673D-02 + MO Center= 5.5D-02, -2.3D-01, 1.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.370229 6 Li py 16 2.352227 1 Li py - 103 -1.209954 6 Li px 105 -1.182073 6 Li pz - 132 1.172694 7 Li px 12 1.126373 1 Li py - 76 1.121011 5 Li pz 100 -1.114031 6 Li py - 15 -1.108358 1 Li px 17 -1.099353 1 Li pz + 104 -2.340794 6 Li py 16 2.299747 1 Li py + 103 -1.171151 6 Li px 132 1.175559 7 Li px + 105 -1.161565 6 Li pz 12 1.134142 1 Li py + 100 -1.134796 6 Li py 76 1.099902 5 Li pz + 15 -1.085960 1 Li px 134 1.066290 7 Li pz - Vector 26 Occ=0.000000D+00 E=-6.007586D-02 - MO Center= -4.4D-02, -2.0D+00, -4.9D-02, r^2= 4.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.992632D-02 + MO Center= -4.1D-02, -2.0D+00, -4.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.922918 6 Li pz 15 1.896153 1 Li px - 17 -1.895368 1 Li pz 103 -1.859299 6 Li px - 101 0.962336 6 Li pz 11 0.955268 1 Li px - 13 -0.952403 1 Li pz 99 -0.927935 6 Li px - 132 -0.800713 7 Li px 134 -0.794938 7 Li pz + 105 1.859774 6 Li pz 15 1.838303 1 Li px + 17 -1.839780 1 Li pz 103 -1.800593 6 Li px + 101 0.953836 6 Li pz 11 0.946335 1 Li px + 13 -0.944728 1 Li pz 99 -0.921253 6 Li px + 132 -0.726778 7 Li px 134 -0.729613 7 Li pz - Vector 27 Occ=0.000000D+00 E=-5.558471D-02 - MO Center= -2.0D-02, -3.0D+00, -3.8D-02, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.514217D-02 + MO Center= -2.1D-02, -2.9D+00, -3.8D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.160456 1 Li s 102 2.026588 6 Li s - 73 -1.930748 5 Li s 131 -1.904336 7 Li s - 98 -1.155587 6 Li s 10 -1.101046 1 Li s - 127 0.869990 7 Li s 69 0.860671 5 Li s - 53 0.524874 4 H s 33 0.520337 2 H s + 14 3.211026 1 Li s 102 3.203817 6 Li s + 73 -3.018253 5 Li s 131 -3.000422 7 Li s + 98 -1.206910 6 Li s 10 -1.162360 1 Li s + 127 0.900896 7 Li s 69 0.890775 5 Li s + 75 0.550079 5 Li py 133 0.544206 7 Li py - Vector 28 Occ=0.000000D+00 E=-4.968702D-02 - MO Center= 1.7D-02, -4.3D-01, 1.7D-02, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.941019D-02 + MO Center= 1.6D-02, -4.3D-01, 1.7D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.810782 5 Li s 131 -15.844875 7 Li s - 69 3.806326 5 Li s 127 -3.813682 7 Li s - 105 2.014490 6 Li pz 103 -1.988993 6 Li px - 17 1.951141 1 Li pz 15 -1.930976 1 Li px - 75 -1.916344 5 Li py 133 1.909245 7 Li py + 73 15.986393 5 Li s 131 -16.013972 7 Li s + 69 3.837142 5 Li s 127 -3.843884 7 Li s + 105 2.002440 6 Li pz 103 -1.975933 6 Li px + 17 1.942632 1 Li pz 15 -1.922440 1 Li px + 75 -1.919622 5 Li py 133 1.910485 7 Li py - Vector 29 Occ=0.000000D+00 E=-4.649017D-02 - MO Center= 2.1D-02, -3.4D-01, 1.6D-02, r^2= 4.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.610292D-02 + MO Center= 1.7D-02, -2.9D-01, 1.2D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.001026 6 Li s 131 -15.761124 7 Li s - 14 15.598177 1 Li s 73 -15.638060 5 Li s - 104 3.885615 6 Li py 16 3.620515 1 Li py - 98 2.835635 6 Li s 10 2.714305 1 Li s - 33 -2.324216 2 H s 53 -2.334864 4 H s + 102 16.289242 6 Li s 14 15.291754 1 Li s + 131 -15.261197 7 Li s 73 -15.136727 5 Li s + 104 3.757142 6 Li py 16 3.540176 1 Li py + 98 2.925230 6 Li s 10 2.809489 1 Li s + 33 -2.361015 2 H s 53 -2.371932 4 H s - Vector 30 Occ=0.000000D+00 E=-4.323658D-02 - MO Center= -6.5D-02, -1.1D+00, -7.4D-02, r^2= 6.1D+01 + Vector 30 Occ=0.000000D+00 E=-4.260527D-02 + MO Center= -7.8D-02, -7.9D-01, -8.6D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.255991 1 Li s 102 -5.172543 6 Li s - 150 -2.796384 8 H s 43 2.645627 3 H s - 15 1.559061 1 Li px 17 1.552308 1 Li pz - 16 1.419581 1 Li py 103 1.413837 6 Li px - 105 1.385376 6 Li pz 104 -1.276131 6 Li py + 150 -2.778160 8 H s 14 2.621942 1 Li s + 43 2.634971 3 H s 102 -1.338422 6 Li s + 16 1.122992 1 Li py 15 1.078028 1 Li px + 17 1.076076 1 Li pz 10 1.035573 1 Li s + 103 0.926356 6 Li px 104 -0.920465 6 Li py - Vector 31 Occ=0.000000D+00 E=-4.174378D-02 - MO Center= 1.0D-01, 1.0D+00, 2.0D-04, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.117302D-02 + MO Center= 1.3D-01, 1.0D+00, 7.3D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.610139 6 Li s 131 -14.625504 7 Li s - 73 -14.420313 5 Li s 14 13.663763 1 Li s - 75 3.094128 5 Li py 133 3.077011 7 Li py - 104 2.583466 6 Li py 16 2.312004 1 Li py - 103 -1.359004 6 Li px 105 -1.317044 6 Li pz + 102 14.933693 6 Li s 131 -14.147290 7 Li s + 73 -13.902665 5 Li s 14 13.346252 1 Li s + 75 3.000789 5 Li py 133 2.981624 7 Li py + 104 2.493769 6 Li py 16 2.248501 1 Li py + 103 -1.289850 6 Li px 105 -1.248501 6 Li pz - Vector 32 Occ=0.000000D+00 E=-4.035536D-02 - MO Center= -6.6D-02, -7.3D-01, 2.7D-02, r^2= 8.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.955795D-02 + MO Center= -8.0D-02, -7.7D-01, 3.7D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.772916 5 Li s 131 -16.542464 7 Li s - 76 3.564197 5 Li pz 134 3.579371 7 Li pz - 74 -3.541410 5 Li px 132 -3.491422 7 Li px - 15 -1.001812 1 Li px 17 0.988526 1 Li pz - 105 0.986517 6 Li pz 103 -0.958118 6 Li px + 73 15.200052 5 Li s 131 -14.912255 7 Li s + 76 3.321935 5 Li pz 134 3.324973 7 Li pz + 74 -3.296941 5 Li px 132 -3.246269 7 Li px + 33 0.986962 2 H s 53 -0.965485 4 H s + 15 -0.856070 1 Li px 17 0.838387 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.463121D-02 - MO Center= 5.0D-02, 6.7D-01, 5.2D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.356741D-02 + MO Center= 3.9D-02, 4.7D-01, 4.0D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -58.274908 6 Li s 14 57.078904 1 Li s - 15 7.504639 1 Li px 103 7.468919 6 Li px - 17 7.411464 1 Li pz 105 7.328662 6 Li pz - 104 -5.324274 6 Li py 16 4.611011 1 Li py - 132 2.887055 7 Li px 76 2.846000 5 Li pz + 102 -55.383960 6 Li s 14 54.177046 1 Li s + 15 7.207511 1 Li px 103 7.176234 6 Li px + 17 7.117591 1 Li pz 105 7.044666 6 Li pz + 104 -5.034861 6 Li py 16 4.341484 1 Li py + 98 2.968340 6 Li s 10 -2.866853 1 Li s - Vector 34 Occ=0.000000D+00 E=-2.855172D-02 - MO Center= 1.1D-01, 3.0D+00, 9.3D-02, r^2= 7.6D+01 + Vector 34 Occ=0.000000D+00 E=-2.732910D-02 + MO Center= 1.1D-01, 2.9D+00, 8.3D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.938707 6 Li s 73 -20.068107 5 Li s - 131 -19.930135 7 Li s 14 19.775161 1 Li s - 75 4.005330 5 Li py 133 3.949802 7 Li py - 134 3.419107 7 Li pz 74 3.377243 5 Li px - 76 -3.193880 5 Li pz 132 -3.137271 7 Li px + 102 20.707630 6 Li s 73 -19.574321 5 Li s + 131 -19.346354 7 Li s 14 18.928970 1 Li s + 75 3.953603 5 Li py 133 3.886819 7 Li py + 134 3.344676 7 Li pz 74 3.318619 5 Li px + 76 -3.131371 5 Li pz 132 -3.057113 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.710689D-02 - MO Center= 3.7D-02, 3.0D+00, 8.0D-02, r^2= 8.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.559785D-02 + MO Center= 3.5D-02, 3.0D+00, 8.8D-02, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -36.794263 7 Li s 73 36.596228 5 Li s - 75 -7.119109 5 Li py 133 7.103133 7 Li py - 134 4.926247 7 Li pz 74 -4.799229 5 Li px - 76 4.586745 5 Li pz 132 -4.577585 7 Li px - 17 4.473054 1 Li pz 105 4.439746 6 Li pz + 131 -36.913108 7 Li s 73 36.706017 5 Li s + 75 -7.114471 5 Li py 133 7.101827 7 Li py + 134 4.960294 7 Li pz 74 -4.831862 5 Li px + 76 4.586706 5 Li pz 132 -4.580858 7 Li px + 17 4.530610 1 Li pz 15 -4.435392 1 Li px - Vector 36 Occ=0.000000D+00 E=-2.543961D-02 - MO Center= 7.5D-03, -1.2D+00, -6.5D-03, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.478780D-02 + MO Center= 3.9D-03, -1.2D+00, -1.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.365255 6 Li s 14 22.055408 1 Li s - 103 5.827047 6 Li px 105 5.638189 6 Li pz - 15 5.501242 1 Li px 17 5.477404 1 Li pz - 16 -4.365940 1 Li py 104 3.876547 6 Li py - 74 -1.942612 5 Li px 76 -1.919695 5 Li pz + 14 20.701664 1 Li s 102 -20.756322 6 Li s + 103 5.630162 6 Li px 105 5.437162 6 Li pz + 15 5.311557 1 Li px 17 5.295508 1 Li pz + 16 -4.466198 1 Li py 104 4.033709 6 Li py + 76 -2.008807 5 Li pz 74 -1.984853 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.489921D-02 - MO Center= 1.0D-02, -5.8D-02, 2.4D-02, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.418125D-02 + MO Center= -3.5D-02, -4.8D-02, -2.0D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.733908 6 Li pz 15 4.600002 1 Li px - 17 -4.570546 1 Li pz 103 -4.556010 6 Li px - 132 -3.344336 7 Li px 74 3.295730 5 Li px - 134 -3.295878 7 Li pz 76 3.235467 5 Li pz - 101 -1.083703 6 Li pz 99 1.047476 6 Li px + 105 4.737049 6 Li pz 15 4.602196 1 Li px + 17 -4.573163 1 Li pz 103 -4.553900 6 Li px + 132 -3.428746 7 Li px 76 3.316628 5 Li pz + 74 3.216564 5 Li px 134 -3.220088 7 Li pz + 11 -1.039544 1 Li px 13 1.038550 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.430277D-02 - MO Center= -1.6D-02, -1.7D+00, -1.1D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.359905D-02 + MO Center= -2.3D-04, -1.6D+00, -3.6D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.390886 5 Li s 131 -7.353473 7 Li s - 69 3.450696 5 Li s 127 -3.331597 7 Li s - 76 3.199746 5 Li pz 74 -3.051151 5 Li px - 132 -3.029498 7 Li px 134 2.986021 7 Li pz - 13 1.769225 1 Li pz 99 -1.722614 6 Li px + 73 9.077221 5 Li s 131 -8.620979 7 Li s + 69 3.412509 5 Li s 127 -3.332841 7 Li s + 76 3.240282 5 Li pz 74 -3.215777 5 Li px + 134 3.222223 7 Li pz 132 -3.138857 7 Li px + 13 1.739210 1 Li pz 101 1.743918 6 Li pz - Vector 39 Occ=0.000000D+00 E=-2.383907D-02 - MO Center= -2.1D-01, -1.9D+00, -1.2D-01, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.266436D-02 + MO Center= -1.6D-01, -1.9D+00, -1.2D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.770579 6 Li s 131 -27.951964 7 Li s - 73 -27.631608 5 Li s 14 27.013657 1 Li s - 104 5.875109 6 Li py 16 5.245905 1 Li py - 75 3.979278 5 Li py 133 3.899588 7 Li py - 15 3.711882 1 Li px 17 3.622651 1 Li pz + 102 30.220493 6 Li s 131 -28.748275 7 Li s + 73 -28.532250 5 Li s 14 27.303441 1 Li s + 104 6.023621 6 Li py 16 5.317004 1 Li py + 75 4.133232 5 Li py 133 4.079893 7 Li py + 103 -3.750778 6 Li px 15 3.704403 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.759692D-02 - MO Center= -2.3D-02, -5.2D-01, -2.6D-02, r^2= 5.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.713076D-02 + MO Center= -3.5D-02, -5.7D-01, -3.7D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 82.550974 1 Li s 102 -81.176873 6 Li s - 98 -15.235030 6 Li s 10 14.893443 1 Li s - 15 10.780291 1 Li px 17 10.641089 1 Li pz - 103 10.427900 6 Li px 105 10.236223 6 Li pz - 104 -6.529320 6 Li py 16 6.105587 1 Li py + 14 84.857454 1 Li s 102 -83.053657 6 Li s + 98 -15.207050 6 Li s 10 15.012291 1 Li s + 15 11.097805 1 Li px 17 10.954683 1 Li pz + 103 10.687043 6 Li px 105 10.489198 6 Li pz + 104 -6.670951 6 Li py 16 6.288286 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.704974D-02 - MO Center= -3.9D-02, -2.7D+00, -6.1D-02, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.629566D-02 + MO Center= -4.3D-02, -2.9D+00, -6.4D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.104212 5 Li s 127 8.124792 7 Li s - 10 -6.506670 1 Li s 14 -6.232044 1 Li s - 98 -5.997026 6 Li s 73 4.235518 5 Li s - 131 4.219435 7 Li s 12 -3.490031 1 Li py - 100 -3.504236 6 Li py 102 -2.883675 6 Li s + 69 7.866945 5 Li s 127 7.884981 7 Li s + 10 -6.342790 1 Li s 98 -6.108639 6 Li s + 100 -3.440850 6 Li py 12 -3.391576 1 Li py + 14 -3.132342 1 Li s 130 -2.213148 7 Li pz + 70 -2.170234 5 Li px 72 2.122515 5 Li pz - Vector 42 Occ=0.000000D+00 E=-3.551712D-03 - MO Center= -4.8D-03, -1.7D-01, -6.2D-03, r^2= 5.1D+01 + Vector 42 Occ=0.000000D+00 E=-3.309543D-03 + MO Center= -3.4D-03, -1.7D-01, -4.7D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.918357 1 Li pz 105 0.917341 6 Li pz - 15 0.908147 1 Li px 103 -0.902136 6 Li px - 128 -0.805325 7 Li px 72 0.791564 5 Li pz - 13 0.774404 1 Li pz 70 0.777384 5 Li px - 101 -0.768777 6 Li pz 11 -0.759643 1 Li px + 17 -0.929270 1 Li pz 105 0.929740 6 Li pz + 15 0.919014 1 Li px 103 -0.913984 6 Li px + 128 -0.804413 7 Li px 72 0.790651 5 Li pz + 13 0.773946 1 Li pz 70 0.776192 5 Li px + 101 -0.769736 6 Li pz 11 -0.759377 1 Li px - Vector 43 Occ=0.000000D+00 E= 1.986996D-03 - MO Center= 1.1D-01, 9.9D-01, 7.2D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 2.281144D-03 + MO Center= 1.0D-01, 1.0D+00, 5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.780974 5 Li s 102 -3.369860 6 Li s - 131 3.332351 7 Li s 14 -3.141259 1 Li s - 98 -2.457855 6 Li s 69 2.333941 5 Li s - 127 2.291846 7 Li s 10 -1.967047 1 Li s - 71 -1.883120 5 Li py 129 -1.844160 7 Li py + 73 3.419068 5 Li s 131 2.941712 7 Li s + 102 -2.916230 6 Li s 14 -2.834022 1 Li s + 98 -2.377607 6 Li s 69 2.303509 5 Li s + 127 2.259118 7 Li s 10 -1.993104 1 Li s + 71 -1.866098 5 Li py 129 -1.825091 7 Li py - Vector 44 Occ=0.000000D+00 E= 2.669553D-03 - MO Center= -2.7D-02, 5.0D-01, -2.3D-02, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 2.914006D-03 + MO Center= -1.4D-02, 4.8D-01, -1.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.543864 1 Li s 98 -7.342709 6 Li s - 14 6.976372 1 Li s 102 -6.710318 6 Li s - 150 -4.585744 8 H s 43 4.307564 3 H s - 11 2.763743 1 Li px 13 2.763191 1 Li pz - 99 2.661939 6 Li px 101 2.652227 6 Li pz + 10 7.371553 1 Li s 98 -7.194529 6 Li s + 14 5.882831 1 Li s 102 -5.664613 6 Li s + 150 -4.624761 8 H s 43 4.338238 3 H s + 11 2.704698 1 Li px 13 2.710433 1 Li pz + 99 2.615192 6 Li px 101 2.611805 6 Li pz - Vector 45 Occ=0.000000D+00 E= 3.267242D-03 - MO Center= -1.5D-02, -2.2D-02, 5.9D-03, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 3.432938D-03 + MO Center= -1.6D-02, -3.3D-02, 6.8D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.106913 7 Li s 73 16.975003 5 Li s - 53 3.806185 4 H s 33 -3.775031 2 H s - 134 2.584110 7 Li pz 74 -2.558608 5 Li px - 76 2.514928 5 Li pz 132 -2.522698 7 Li px - 17 1.411223 1 Li pz 15 -1.402714 1 Li px + 131 -16.983913 7 Li s 73 16.853457 5 Li s + 53 3.808764 4 H s 33 -3.775858 2 H s + 134 2.554305 7 Li pz 74 -2.533035 5 Li px + 76 2.487391 5 Li pz 132 -2.497828 7 Li px + 17 1.408374 1 Li pz 105 1.404930 6 Li pz - Vector 46 Occ=0.000000D+00 E= 6.550219D-03 - MO Center= 1.0D-02, 9.5D-01, 2.1D-02, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 6.847909D-03 + MO Center= 1.3D-02, 9.4D-01, 1.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.154331 7 Li s 73 6.054121 5 Li s - 127 -4.455964 7 Li s 69 4.403137 5 Li s - 130 2.515788 7 Li pz 72 2.482997 5 Li pz - 70 -2.461164 5 Li px 128 -2.454729 7 Li px - 133 2.370381 7 Li py 75 -2.356811 5 Li py + 131 -5.901201 7 Li s 73 5.822340 5 Li s + 127 -4.430250 7 Li s 69 4.370803 5 Li s + 130 2.502925 7 Li pz 72 2.471171 5 Li pz + 70 -2.449447 5 Li px 128 -2.442074 7 Li px + 75 -2.360151 5 Li py 133 2.369118 7 Li py - Vector 47 Occ=0.000000D+00 E= 8.808716D-03 - MO Center= 2.7D-03, 8.7D-01, 1.3D-02, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 9.010214D-03 + MO Center= -1.2D-03, 8.7D-01, 1.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.397099 5 Li s 131 -8.357806 7 Li s - 14 8.178160 1 Li s 102 7.218861 6 Li s - 43 3.261542 3 H s 150 2.776695 8 H s - 69 2.635081 5 Li s 127 2.616516 7 Li s - 75 2.124794 5 Li py 133 2.114770 7 Li py + 73 -8.414671 5 Li s 131 -8.385831 7 Li s + 14 8.201927 1 Li s 102 7.243159 6 Li s + 43 3.265583 3 H s 150 2.777220 8 H s + 69 2.628456 5 Li s 127 2.600466 7 Li s + 75 2.137364 5 Li py 133 2.132635 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.292967D-02 - MO Center= 2.0D-02, -6.2D-01, 9.6D-03, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 2.303677D-02 + MO Center= 2.0D-02, -6.2D-01, 9.9D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.719466 6 Li s 14 14.818876 1 Li s - 131 -14.581915 7 Li s 73 -14.401280 5 Li s - 69 -5.626243 5 Li s 127 -5.593543 7 Li s - 33 5.497145 2 H s 53 5.451711 4 H s - 98 -3.045138 6 Li s 104 3.017902 6 Li py + 102 15.908425 6 Li s 14 14.979611 1 Li s + 131 -14.762251 7 Li s 73 -14.580506 5 Li s + 69 -5.624822 5 Li s 127 -5.593401 7 Li s + 33 5.512260 2 H s 53 5.466996 4 H s + 98 -3.044480 6 Li s 104 3.051383 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.536791D-02 - MO Center= 6.3D-03, 2.6D-01, -2.6D-04, r^2= 2.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.547649D-02 + MO Center= 5.9D-03, 2.5D-01, -7.4D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.699678 1 Li s 102 -5.836834 6 Li s - 150 -5.508341 8 H s 43 5.440829 3 H s - 10 -2.636164 1 Li s 98 2.194885 6 Li s - 149 1.550334 8 H s 42 -1.539649 3 H s - 15 1.520375 1 Li px 17 1.508480 1 Li pz + 14 7.942527 1 Li s 102 -6.106634 6 Li s + 150 -5.480510 8 H s 43 5.407843 3 H s + 10 -2.604487 1 Li s 98 2.170706 6 Li s + 15 1.565528 1 Li px 17 1.553008 1 Li pz + 149 1.544402 8 H s 42 -1.533162 3 H s - Vector 50 Occ=0.000000D+00 E= 2.779811D-02 - MO Center= 8.0D-03, 1.9D-02, 4.1D-03, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.795507D-02 + MO Center= 7.7D-03, 2.0D-02, 3.7D-03, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.061712 5 Li s 131 -19.919491 7 Li s - 69 -4.770089 5 Li s 127 4.763541 7 Li s - 53 -3.360236 4 H s 33 3.283608 2 H s - 134 2.853484 7 Li pz 74 -2.812851 5 Li px - 76 2.797651 5 Li pz 132 -2.749039 7 Li px + 73 20.270890 5 Li s 131 -20.128040 7 Li s + 69 -4.731479 5 Li s 127 4.723527 7 Li s + 53 -3.360590 4 H s 33 3.283906 2 H s + 134 2.884730 7 Li pz 74 -2.843723 5 Li px + 76 2.828185 5 Li pz 132 -2.779097 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.509302D-02 - MO Center= -4.1D-02, 4.2D-01, -2.3D-02, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.522408D-02 + MO Center= -4.1D-02, 4.2D-01, -2.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.754684 5 Li s 127 11.800727 7 Li s - 98 -7.251149 6 Li s 10 -6.554825 1 Li s - 43 -6.254062 3 H s 150 -5.363644 8 H s - 102 4.674537 6 Li s 131 -4.416160 7 Li s - 73 -4.333300 5 Li s 130 -2.869204 7 Li pz + 69 11.790866 5 Li s 127 11.836897 7 Li s + 98 -7.244904 6 Li s 10 -6.546736 1 Li s + 43 -6.258277 3 H s 150 -5.368721 8 H s + 102 4.673349 6 Li s 131 -4.405261 7 Li s + 73 -4.319471 5 Li s 130 -2.874975 7 Li pz - Vector 52 Occ=0.000000D+00 E= 3.825768D-02 - MO Center= 4.2D-02, 1.6D-01, -2.7D-02, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 3.844529D-02 + MO Center= 4.3D-02, 1.6D-01, -2.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.634270 1 Li s 102 -29.167267 6 Li s - 10 -13.847023 1 Li s 98 13.590088 6 Li s - 104 -3.689684 6 Li py 16 3.544605 1 Li py - 15 3.243244 1 Li px 17 3.124144 1 Li pz - 105 3.042711 6 Li pz 100 3.026695 6 Li py + 14 30.203546 1 Li s 102 -29.743371 6 Li s + 10 -13.821626 1 Li s 98 13.565033 6 Li s + 104 -3.756936 6 Li py 16 3.605127 1 Li py + 15 3.316829 1 Li px 17 3.193154 1 Li pz + 105 3.114195 6 Li pz 103 3.080246 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.940265D-02 - MO Center= -5.1D-02, -1.6D-01, 2.4D-02, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 3.956651D-02 + MO Center= -5.2D-02, -1.6D-01, 2.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.326608 1 Li pz 103 -2.315052 6 Li px - 105 2.199847 6 Li pz 15 2.138215 1 Li px - 13 1.897758 1 Li pz 99 1.852167 6 Li px - 101 -1.801717 6 Li pz 11 -1.787452 1 Li px - 132 -1.676727 7 Li px 134 -1.623840 7 Li pz + 17 -2.357296 1 Li pz 103 -2.347198 6 Li px + 105 2.225122 6 Li pz 15 2.160795 1 Li px + 13 1.903031 1 Li pz 99 1.857560 6 Li px + 101 -1.804849 6 Li pz 11 -1.790336 1 Li px + 132 -1.699222 7 Li px 134 -1.643392 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.490284D-02 - MO Center= -5.3D-03, 1.5D-01, -6.6D-03, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.508739D-02 + MO Center= -5.0D-03, 1.4D-01, -6.6D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.098398 7 Li s 73 13.994941 5 Li s - 69 -6.656980 5 Li s 127 6.640557 7 Li s - 75 -2.989987 5 Li py 133 2.989123 7 Li py - 71 2.696661 5 Li py 129 -2.685786 7 Li py - 53 2.371438 4 H s 33 -2.353701 2 H s + 131 -14.427453 7 Li s 73 14.327521 5 Li s + 69 -6.678250 5 Li s 127 6.658242 7 Li s + 75 -3.052881 5 Li py 133 3.051178 7 Li py + 71 2.698151 5 Li py 129 -2.686685 7 Li py + 53 2.343561 4 H s 33 -2.324745 2 H s - Vector 55 Occ=0.000000D+00 E= 4.626017D-02 - MO Center= -4.4D-02, -1.7D+00, -5.4D-02, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 4.641025D-02 + MO Center= -4.0D-02, -1.7D+00, -5.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.001301 1 Li s 102 -31.930540 6 Li s - 10 -7.748674 1 Li s 98 7.261315 6 Li s - 15 5.290443 1 Li px 17 5.197540 1 Li pz - 103 5.185676 6 Li px 105 5.107364 6 Li pz - 99 -1.881406 6 Li px 11 -1.869320 1 Li px + 14 33.200755 1 Li s 102 -32.290807 6 Li s + 10 -7.692645 1 Li s 98 7.287278 6 Li s + 15 5.331247 1 Li px 17 5.237445 1 Li pz + 103 5.242163 6 Li px 105 5.163016 6 Li pz + 99 -1.879896 6 Li px 11 -1.864534 1 Li px - Vector 56 Occ=0.000000D+00 E= 4.766235D-02 - MO Center= -7.5D-03, -1.4D+00, -1.7D-02, r^2= 3.1D+01 + Vector 56 Occ=0.000000D+00 E= 4.783818D-02 + MO Center= -1.1D-02, -1.4D+00, -2.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.295930 6 Li s 14 19.194099 1 Li s - 73 -19.265941 5 Li s 131 -19.263013 7 Li s - 69 10.837022 5 Li s 127 10.850860 7 Li s - 98 -8.994704 6 Li s 10 -8.631636 1 Li s - 104 3.827532 6 Li py 43 -3.785259 3 H s + 102 20.417396 6 Li s 14 19.621161 1 Li s + 73 -19.533565 5 Li s 131 -19.535905 7 Li s + 69 10.832982 5 Li s 127 10.848898 7 Li s + 98 -8.987911 6 Li s 10 -8.692800 1 Li s + 104 3.884265 6 Li py 16 3.783894 1 Li py - Vector 57 Occ=0.000000D+00 E= 6.129650D-02 - MO Center= -9.8D-03, -5.8D-01, -8.7D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 6.141496D-02 + MO Center= -9.6D-03, -5.6D-01, -8.3D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.374562 5 Li s 131 -17.423805 7 Li s - 33 -3.618306 2 H s 53 3.617866 4 H s - 134 3.080968 7 Li pz 74 -3.017413 5 Li px - 76 2.982477 5 Li pz 132 -2.949952 7 Li px - 75 -2.000374 5 Li py 133 1.975854 7 Li py + 73 17.555964 5 Li s 131 -17.606981 7 Li s + 33 -3.628574 2 H s 53 3.627885 4 H s + 134 3.113379 7 Li pz 74 -3.049095 5 Li px + 76 3.012982 5 Li pz 132 -2.980443 7 Li px + 75 -2.027127 5 Li py 133 2.002603 7 Li py - Vector 58 Occ=0.000000D+00 E= 7.035918D-02 - MO Center= -4.0D-03, 3.9D-01, 4.3D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.042948D-02 + MO Center= -4.2D-03, 3.9D-01, 4.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.344301 1 Li s 102 8.135238 6 Li s - 73 -8.052045 5 Li s 131 -8.074152 7 Li s - 69 -5.356572 5 Li s 127 -5.379917 7 Li s - 33 4.411885 2 H s 53 4.412374 4 H s - 43 1.969465 3 H s 71 1.891790 5 Li py + 14 8.477882 1 Li s 102 8.256952 6 Li s + 73 -8.176626 5 Li s 131 -8.200269 7 Li s + 69 -5.316176 5 Li s 127 -5.339355 7 Li s + 33 4.412067 2 H s 53 4.412797 4 H s + 43 1.950159 3 H s 71 1.888335 5 Li py - Vector 59 Occ=0.000000D+00 E= 8.980830D-02 - MO Center= -7.4D-03, -3.0D-01, -7.7D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.985832D-02 + MO Center= -7.6D-03, -3.0D-01, -7.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.759540 1 Li s 102 -35.383366 6 Li s - 10 6.999355 1 Li s 98 -6.713087 6 Li s - 15 4.475045 1 Li px 17 4.420242 1 Li pz - 103 4.313858 6 Li px 105 4.231570 6 Li pz - 104 -3.161114 6 Li py 16 2.920868 1 Li py + 14 36.027135 1 Li s 102 -35.656390 6 Li s + 10 6.985119 1 Li s 98 -6.701161 6 Li s + 15 4.511377 1 Li px 17 4.456081 1 Li pz + 103 4.350185 6 Li px 105 4.267136 6 Li pz + 104 -3.184345 6 Li py 16 2.940503 1 Li py - Vector 60 Occ=0.000000D+00 E= 9.498142D-02 - MO Center= 2.3D-03, 1.1D-01, 3.6D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.507498D-02 + MO Center= 2.4D-03, 1.1D-01, 3.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.631671 5 Li s 127 7.650769 7 Li s - 102 -6.042663 6 Li s 73 4.109515 5 Li s - 131 4.125906 7 Li s 98 -3.451406 6 Li s - 10 -2.934380 1 Li s 43 -2.789086 3 H s - 14 -2.754374 1 Li s 150 -2.419100 8 H s + 69 7.663131 5 Li s 127 7.682369 7 Li s + 102 -6.000435 6 Li s 73 4.077849 5 Li s + 131 4.093088 7 Li s 98 -3.464659 6 Li s + 10 -2.956677 1 Li s 43 -2.799044 3 H s + 14 -2.733749 1 Li s 150 -2.430211 8 H s - Vector 61 Occ=0.000000D+00 E= 1.408459D-01 - MO Center= 7.3D-03, 6.9D-01, 9.1D-03, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 1.408475D-01 + MO Center= 7.3D-03, 6.9D-01, 9.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.618561 5 Li dxy 145 -0.618553 7 Li dyz - 142 -0.577895 7 Li dxy 87 0.566138 5 Li dyz - 88 0.538373 5 Li dzz 141 -0.534856 7 Li dxx - 83 -0.507110 5 Li dxx 146 0.504165 7 Li dzz - 24 0.188337 1 Li dxx 112 0.186126 6 Li dxx + 84 0.618878 5 Li dxy 145 -0.618289 7 Li dyz + 142 -0.578163 7 Li dxy 87 0.565922 5 Li dyz + 88 0.538300 5 Li dzz 141 -0.534899 7 Li dxx + 83 -0.507149 5 Li dxx 146 0.504097 7 Li dzz + 24 0.188116 1 Li dxx 112 0.185896 6 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.414484D-01 + Vector 62 Occ=0.000000D+00 E= 1.415395D-01 MO Center= -4.6D-03, -5.2D-01, -1.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.887965 6 Li s 10 3.757361 1 Li s - 102 2.495576 6 Li s 73 -2.432032 5 Li s - 131 -2.434491 7 Li s 14 2.368037 1 Li s - 69 -1.917893 5 Li s 127 -1.924394 7 Li s - 100 1.858565 6 Li py 12 1.750943 1 Li py + 98 3.892109 6 Li s 10 3.762052 1 Li s + 102 2.456070 6 Li s 73 -2.397924 5 Li s + 131 -2.400343 7 Li s 14 2.337520 1 Li s + 69 -1.913511 5 Li s 127 -1.920014 7 Li s + 100 1.859194 6 Li py 12 1.751805 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.614896D-01 + Vector 63 Occ=0.000000D+00 E= 1.614941D-01 MO Center= -8.9D-02, -5.9D-01, -9.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.951034 6 Li s 14 4.614035 1 Li s - 98 1.756781 6 Li s 150 -1.720282 8 H s - 43 1.710656 3 H s 42 1.408145 3 H s - 149 -1.324030 8 H s 10 -1.117412 1 Li s - 27 -0.905148 1 Li dyy 115 0.809977 6 Li dyy + 102 -4.991916 6 Li s 14 4.649468 1 Li s + 98 1.757194 6 Li s 150 -1.720275 8 H s + 43 1.710795 3 H s 42 1.407978 3 H s + 149 -1.324013 8 H s 10 -1.116589 1 Li s + 27 -0.905168 1 Li dyy 115 0.809979 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.653948D-01 + Vector 64 Occ=0.000000D+00 E= 1.654001D-01 MO Center= -1.9D-02, -4.0D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.654292 1 Li pz 7 0.646220 1 Li px - 84 -0.628800 5 Li dxy 145 0.619668 7 Li dyz - 28 0.611675 1 Li dyz 25 -0.600323 1 Li dxy - 97 0.541439 6 Li pz 95 -0.534157 6 Li px - 116 -0.525731 6 Li dyz 113 0.521564 6 Li dxy + 9 -0.654391 1 Li pz 7 0.646324 1 Li px + 84 -0.628729 5 Li dxy 145 0.619592 7 Li dyz + 28 0.611651 1 Li dyz 25 -0.600300 1 Li dxy + 97 0.541487 6 Li pz 95 -0.534203 6 Li px + 116 -0.525770 6 Li dyz 113 0.521605 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.658578D-01 - MO Center= -1.1D-03, 3.1D-01, -7.5D-03, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.658622D-01 + MO Center= -1.2D-03, 3.1D-01, -7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.634643 4 H s 33 1.625285 2 H s - 131 0.669535 7 Li s 85 -0.653106 5 Li dxz - 73 -0.646315 5 Li s 86 0.645951 5 Li dyy - 143 0.646518 7 Li dxz 144 -0.646358 7 Li dyy - 87 0.615572 5 Li dyz 142 -0.609044 7 Li dxy + 53 -1.633194 4 H s 33 1.623835 2 H s + 131 0.666020 7 Li s 85 -0.653277 5 Li dxz + 86 0.646034 5 Li dyy 143 0.646688 7 Li dxz + 144 -0.646443 7 Li dyy 73 -0.642724 5 Li s + 87 0.615356 5 Li dyz 142 -0.608838 7 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.785341D-01 + Vector 66 Occ=0.000000D+00 E= 1.785478D-01 MO Center= 8.6D-02, -6.2D-01, 8.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.879393 1 Li s 98 3.701325 6 Li s - 69 -2.989637 5 Li s 127 -2.964682 7 Li s - 14 -2.937704 1 Li s 32 -2.734930 2 H s - 52 -2.724335 4 H s 73 2.615967 5 Li s - 131 2.596389 7 Li s 102 -2.358951 6 Li s + 10 3.885092 1 Li s 98 3.707277 6 Li s + 69 -2.992388 5 Li s 14 -2.973003 1 Li s + 127 -2.967469 7 Li s 32 -2.735066 2 H s + 52 -2.724494 4 H s 73 2.649188 5 Li s + 131 2.629477 7 Li s 102 -2.390888 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.832694D-01 - MO Center= 2.2D-02, -6.1D-04, 2.0D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.832817D-01 + MO Center= 2.2D-02, -3.7D-04, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.783292 2 H s 53 -1.783758 4 H s - 127 1.257064 7 Li s 69 -1.242622 5 Li s - 145 0.811110 7 Li dyz 84 -0.790632 5 Li dxy - 87 0.749659 5 Li dyz 142 -0.744536 7 Li dxy - 52 0.659639 4 H s 32 -0.643817 2 H s + 33 1.782226 2 H s 53 -1.782699 4 H s + 127 1.257281 7 Li s 69 -1.242865 5 Li s + 145 0.811257 7 Li dyz 84 -0.790774 5 Li dxy + 87 0.749829 5 Li dyz 142 -0.744708 7 Li dxy + 52 0.659081 4 H s 32 -0.643325 2 H s - Vector 68 Occ=0.000000D+00 E= 2.047390D-01 - MO Center= 8.8D-03, 6.4D-01, 1.3D-02, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 2.047645D-01 + MO Center= 8.8D-03, 6.3D-01, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.308633 5 Li s 127 -4.328913 7 Li s - 130 1.581209 7 Li pz 72 1.561242 5 Li pz - 70 -1.549086 5 Li px 128 -1.542910 7 Li px - 85 -1.438604 5 Li dxz 143 1.440626 7 Li dxz - 52 -1.217722 4 H s 32 1.198059 2 H s + 69 4.310999 5 Li s 127 -4.331431 7 Li s + 130 1.581981 7 Li pz 72 1.561961 5 Li pz + 70 -1.549806 5 Li px 128 -1.543655 7 Li px + 85 -1.438609 5 Li dxz 143 1.440654 7 Li dxz + 52 -1.217899 4 H s 32 1.198242 2 H s - Vector 69 Occ=0.000000D+00 E= 2.094964D-01 + Vector 69 Occ=0.000000D+00 E= 2.095021D-01 MO Center= -8.8D-03, -2.9D-01, -9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.658435 5 Li s 127 3.662117 7 Li s - 10 -2.193537 1 Li s 98 -2.133400 6 Li s - 43 -1.896008 3 H s 73 -1.865879 5 Li s - 131 -1.871457 7 Li s 102 1.791610 6 Li s - 150 -1.768019 8 H s 14 1.732033 1 Li s + 69 3.659651 5 Li s 127 3.663243 7 Li s + 10 -2.193454 1 Li s 98 -2.133239 6 Li s + 43 -1.896613 3 H s 73 -1.864097 5 Li s + 131 -1.869676 7 Li s 102 1.789728 6 Li s + 150 -1.768588 8 H s 14 1.730034 1 Li s - Vector 70 Occ=0.000000D+00 E= 2.302160D-01 + Vector 70 Occ=0.000000D+00 E= 2.302258D-01 MO Center= -1.3D-02, -6.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.898764 6 Li dxx 117 -0.898049 6 Li dzz - 24 0.886943 1 Li dxx 29 -0.886534 1 Li dzz - 146 -0.392346 7 Li dzz 83 0.387717 5 Li dxx - 88 -0.382964 5 Li dzz 141 0.377320 7 Li dxx - 28 0.370169 1 Li dyz 25 -0.356388 1 Li dxy + 112 0.898750 6 Li dxx 117 -0.898010 6 Li dzz + 24 0.886910 1 Li dxx 29 -0.886527 1 Li dzz + 146 -0.392402 7 Li dzz 83 0.387780 5 Li dxx + 88 -0.383019 5 Li dzz 141 0.377371 7 Li dxx + 28 0.370153 1 Li dyz 25 -0.356365 1 Li dxy - Vector 71 Occ=0.000000D+00 E= 2.316224D-01 + Vector 71 Occ=0.000000D+00 E= 2.316376D-01 MO Center= 5.3D-03, -2.6D-01, 5.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.669892 1 Li s 102 -11.686471 6 Li s - 7 -2.910562 1 Li px 94 2.922077 6 Li s - 95 -2.917167 6 Li px 6 -2.887694 1 Li s - 9 -2.870231 1 Li pz 97 -2.862706 6 Li pz - 10 -1.541126 1 Li s 98 1.477322 6 Li s + 14 11.676898 1 Li s 102 -11.690831 6 Li s + 7 -2.909480 1 Li px 94 2.921171 6 Li s + 95 -2.916109 6 Li px 6 -2.886735 1 Li s + 9 -2.869163 1 Li pz 97 -2.861668 6 Li pz + 10 -1.540699 1 Li s 98 1.476768 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.352125D-01 + Vector 72 Occ=0.000000D+00 E= 2.352237D-01 MO Center= -2.9D-02, -1.6D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.940071 5 Li s 127 2.947318 7 Li s - 14 -1.891331 1 Li s 53 -1.731706 4 H s - 33 -1.722119 2 H s 131 1.277206 7 Li s - 73 1.265879 5 Li s 32 -1.214698 2 H s - 43 -1.213834 3 H s 52 -1.216752 4 H s + 69 2.941111 5 Li s 127 2.948389 7 Li s + 14 -1.882957 1 Li s 53 -1.731584 4 H s + 33 -1.721998 2 H s 131 1.269060 7 Li s + 73 1.257838 5 Li s 32 -1.214446 2 H s + 43 -1.213862 3 H s 52 -1.216495 4 H s - Vector 73 Occ=0.000000D+00 E= 2.576223D-01 + Vector 73 Occ=0.000000D+00 E= 2.576325D-01 MO Center= -8.5D-03, -8.6D-02, -7.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.777148 6 Li s 14 7.353587 1 Li s - 10 2.698765 1 Li s 98 -2.646213 6 Li s - 95 -1.982120 6 Li px 7 -1.938332 1 Li px - 97 -1.947324 6 Li pz 9 -1.909612 1 Li pz - 94 1.888625 6 Li s 6 -1.754585 1 Li s + 102 -7.779036 6 Li s 14 7.355162 1 Li s + 10 2.699097 1 Li s 98 -2.646474 6 Li s + 95 -1.983253 6 Li px 7 -1.939474 1 Li px + 97 -1.948436 6 Li pz 9 -1.910741 1 Li pz + 94 1.889814 6 Li s 6 -1.755772 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.815679D-01 + Vector 74 Occ=0.000000D+00 E= 2.815861D-01 MO Center= 2.3D-03, 6.9D-01, 8.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.047703 1 Li s 131 -5.242570 7 Li s - 73 -5.168202 5 Li s 102 3.918823 6 Li s - 123 2.917915 7 Li s 65 2.897901 5 Li s - 42 -2.678358 3 H s 149 -2.523869 8 H s - 126 -2.278324 7 Li pz 66 -2.225437 5 Li px + 14 6.054665 1 Li s 131 -5.247433 7 Li s + 73 -5.172795 5 Li s 102 3.921133 6 Li s + 123 2.917702 7 Li s 65 2.897670 5 Li s + 42 -2.678433 3 H s 149 -2.523847 8 H s + 126 -2.278057 7 Li pz 66 -2.225181 5 Li px - Vector 75 Occ=0.000000D+00 E= 2.867346D-01 + Vector 75 Occ=0.000000D+00 E= 2.867412D-01 MO Center= -1.5D-02, -5.9D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.550086 5 Li s 131 -4.518161 7 Li s - 32 -3.773731 2 H s 52 3.789760 4 H s - 67 1.825885 5 Li py 125 -1.812622 7 Li py - 65 -1.464042 5 Li s 123 1.441711 7 Li s - 127 1.438527 7 Li s 69 -1.423346 5 Li s + 73 4.561242 5 Li s 131 -4.529257 7 Li s + 32 -3.774133 2 H s 52 3.790180 4 H s + 67 1.825673 5 Li py 125 -1.812392 7 Li py + 65 -1.463086 5 Li s 123 1.440705 7 Li s + 127 1.438535 7 Li s 69 -1.423365 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.985951D-01 + Vector 76 Occ=0.000000D+00 E= 2.986307D-01 MO Center= -7.1D-03, -3.9D-01, -9.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.308068 6 Li s 14 23.951131 1 Li s - 98 6.862012 6 Li s 10 -6.795246 1 Li s - 7 -4.720051 1 Li px 95 -4.713647 6 Li px - 9 -4.652058 1 Li pz 97 -4.627490 6 Li pz - 94 4.469787 6 Li s 6 -4.378254 1 Li s + 102 -24.389170 6 Li s 14 24.032233 1 Li s + 98 6.863225 6 Li s 10 -6.796432 1 Li s + 7 -4.720353 1 Li px 95 -4.713908 6 Li px + 9 -4.652377 1 Li pz 97 -4.627763 6 Li pz + 94 4.470198 6 Li s 6 -4.378848 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.090097D-01 + Vector 77 Occ=0.000000D+00 E= 3.090166D-01 MO Center= 9.7D-03, 4.6D-01, 5.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.299800 2 H s 53 2.280708 4 H s - 14 1.599538 1 Li s 102 1.599892 6 Li s - 73 -1.503678 5 Li s 98 -1.489625 6 Li s - 131 -1.464619 7 Li s 10 -1.366499 1 Li s - 32 -1.270130 2 H s 87 -1.253957 5 Li dyz + 33 2.299803 2 H s 53 2.280714 4 H s + 14 1.606426 1 Li s 102 1.606772 6 Li s + 73 -1.510559 5 Li s 98 -1.490138 6 Li s + 131 -1.471419 7 Li s 10 -1.367020 1 Li s + 32 -1.270330 2 H s 87 -1.254062 5 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.242981D-01 + Vector 78 Occ=0.000000D+00 E= 3.243103D-01 MO Center= -3.2D-02, -1.8D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.499256 7 Li s 73 5.346315 5 Li s - 69 -2.977635 5 Li s 127 2.969860 7 Li s - 123 2.331383 7 Li s 65 -2.308695 5 Li s - 52 -1.818415 4 H s 32 1.792964 2 H s - 9 -1.221134 1 Li pz 145 1.204680 7 Li dyz + 131 -5.511866 7 Li s 73 5.359161 5 Li s + 69 -2.978812 5 Li s 127 2.970913 7 Li s + 123 2.330442 7 Li s 65 -2.307783 5 Li s + 52 -1.817581 4 H s 32 1.792106 2 H s + 9 -1.220768 1 Li pz 145 1.204797 7 Li dyz - Vector 79 Occ=0.000000D+00 E= 3.303494D-01 + Vector 79 Occ=0.000000D+00 E= 3.303718D-01 MO Center= 1.3D-02, 4.9D-01, -4.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.441196 1 Li s 73 -4.248103 5 Li s - 131 -4.084866 7 Li s 102 3.625396 6 Li s - 66 -1.461393 5 Li px 126 -1.467262 7 Li pz - 68 1.447445 5 Li pz 96 -1.409273 6 Li py - 124 1.412009 7 Li px 8 -1.354495 1 Li py + 14 4.439403 1 Li s 73 -4.245054 5 Li s + 131 -4.081703 7 Li s 102 3.620699 6 Li s + 66 -1.461643 5 Li px 126 -1.467558 7 Li pz + 68 1.447599 5 Li pz 96 -1.409697 6 Li py + 124 1.412212 7 Li px 8 -1.355063 1 Li py - Vector 80 Occ=0.000000D+00 E= 3.397115D-01 + Vector 80 Occ=0.000000D+00 E= 3.397224D-01 MO Center= 1.0D-02, -1.5D-01, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.555380 6 Li s 14 16.390160 1 Li s - 10 3.398178 1 Li s 98 -3.392030 6 Li s - 15 2.192627 1 Li px 17 2.186177 1 Li pz - 103 2.187720 6 Li px 105 2.133411 6 Li pz - 95 -2.097228 6 Li px 97 -2.056036 6 Li pz + 102 -16.591675 6 Li s 14 16.427757 1 Li s + 10 3.397036 1 Li s 98 -3.390910 6 Li s + 15 2.197891 1 Li px 17 2.191411 1 Li pz + 103 2.192847 6 Li px 105 2.138406 6 Li pz + 95 -2.098998 6 Li px 97 -2.057774 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.447108D-01 - MO Center= -8.8D-04, 1.1D+00, 9.2D-03, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.447270D-01 + MO Center= -8.0D-04, 1.1D+00, 9.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.598345 7 Li s 73 9.526648 5 Li s - 65 -2.289545 5 Li s 123 2.283060 7 Li s - 76 1.557095 5 Li pz 132 -1.543404 7 Li px - 134 1.547892 7 Li pz 74 -1.510806 5 Li px - 125 -1.424601 7 Li py 67 1.414256 5 Li py + 131 -9.612278 7 Li s 73 9.540553 5 Li s + 65 -2.290549 5 Li s 123 2.284017 7 Li s + 76 1.559442 5 Li pz 132 -1.545726 7 Li px + 134 1.550090 7 Li pz 74 -1.512964 5 Li px + 125 -1.425245 7 Li py 67 1.414914 5 Li py - Vector 82 Occ=0.000000D+00 E= 3.474692D-01 + Vector 82 Occ=0.000000D+00 E= 3.474798D-01 MO Center= 1.4D-03, -5.6D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -1.271325 6 Li dxy 116 1.269855 6 Li dyz - 28 -1.247329 1 Li dyz 25 1.201951 1 Li dxy - 142 1.008176 7 Li dxy 87 -0.982061 5 Li dyz - 84 -0.954815 5 Li dxy 145 0.947711 7 Li dyz - 7 0.713814 1 Li px 9 -0.665937 1 Li pz + 113 -1.271475 6 Li dxy 116 1.270024 6 Li dyz + 28 -1.247522 1 Li dyz 25 1.202157 1 Li dxy + 142 1.008291 7 Li dxy 87 -0.982182 5 Li dyz + 84 -0.954979 5 Li dxy 145 0.947867 7 Li dyz + 7 0.714113 1 Li px 9 -0.666205 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.711907D-01 + Vector 83 Occ=0.000000D+00 E= 3.712139D-01 MO Center= 7.6D-02, 1.3D+00, 7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.126476 1 Li s 73 -5.018283 5 Li s - 131 -5.013957 7 Li s 102 4.979532 6 Li s - 149 3.751827 8 H s 42 3.256195 3 H s - 69 3.118533 5 Li s 127 3.113524 7 Li s - 98 -2.539954 6 Li s 150 -2.491105 8 H s + 14 5.123872 1 Li s 73 -5.015216 5 Li s + 131 -5.011001 7 Li s 102 4.974569 6 Li s + 149 3.754775 8 H s 42 3.257312 3 H s + 69 3.122860 5 Li s 127 3.117889 7 Li s + 98 -2.539503 6 Li s 150 -2.495095 8 H s - Vector 84 Occ=0.000000D+00 E= 3.744348D-01 + Vector 84 Occ=0.000000D+00 E= 3.744585D-01 MO Center= -1.0D-02, -1.1D+00, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.356961 6 Li s 14 6.999609 1 Li s - 131 -6.704644 7 Li s 73 -6.660996 5 Li s - 94 -3.372298 6 Li s 6 -3.295490 1 Li s - 123 -1.972999 7 Li s 65 -1.960229 5 Li s - 86 1.516026 5 Li dyy 144 1.517649 7 Li dyy + 102 7.382560 6 Li s 14 7.024387 1 Li s + 131 -6.729309 7 Li s 73 -6.685853 5 Li s + 94 -3.372035 6 Li s 6 -3.295252 1 Li s + 123 -1.970735 7 Li s 65 -1.957940 5 Li s + 86 1.515749 5 Li dyy 144 1.517348 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.785207D-01 - MO Center= -7.3D-03, 8.9D-02, 4.6D-03, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.785411D-01 + MO Center= -7.3D-03, 9.0D-02, 4.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.927421 5 Li s 131 -6.832640 7 Li s - 32 3.912220 2 H s 52 -3.911319 4 H s - 97 -1.572145 6 Li pz 9 -1.546817 1 Li pz - 7 1.530963 1 Li px 95 1.536394 6 Li px - 33 -1.492129 2 H s 53 1.492468 4 H s + 73 6.940502 5 Li s 131 -6.845810 7 Li s + 32 3.912219 2 H s 52 -3.911371 4 H s + 97 -1.572317 6 Li pz 9 -1.547004 1 Li pz + 7 1.531152 1 Li px 95 1.536578 6 Li px + 33 -1.492910 2 H s 53 1.493284 4 H s - Vector 86 Occ=0.000000D+00 E= 3.830415D-01 + Vector 86 Occ=0.000000D+00 E= 3.830403D-01 MO Center= 1.9D-02, 1.7D+00, 2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.830073 3 H s 149 -4.280511 8 H s - 43 -4.190436 3 H s 150 4.062286 8 H s - 96 1.093058 6 Li py 41 -1.085548 3 H s - 8 -1.026964 1 Li py 148 1.011592 8 H s - 102 -0.925098 6 Li s 6 0.682384 1 Li s + 42 4.830670 3 H s 149 -4.279890 8 H s + 43 -4.191099 3 H s 150 4.061869 8 H s + 96 1.093004 6 Li py 41 -1.085721 3 H s + 8 -1.026949 1 Li py 148 1.011502 8 H s + 102 -0.925252 6 Li s 6 0.682872 1 Li s - Vector 87 Occ=0.000000D+00 E= 3.976817D-01 - MO Center= -4.6D-03, -4.2D-01, -5.9D-03, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.976978D-01 + MO Center= -4.6D-03, -4.2D-01, -5.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.083373 2 H s 53 2.075998 4 H s - 32 2.064316 2 H s 52 -2.057663 4 H s - 97 -1.699244 6 Li pz 9 -1.670335 1 Li pz - 95 1.668567 6 Li px 7 1.641627 1 Li px - 67 1.563454 5 Li py 69 1.559652 5 Li s + 33 -2.083548 2 H s 53 2.076163 4 H s + 32 2.064205 2 H s 52 -2.057548 4 H s + 97 -1.699069 6 Li pz 9 -1.670211 1 Li pz + 95 1.668403 6 Li px 7 1.641504 1 Li px + 67 1.563251 5 Li py 69 1.560713 5 Li s - Vector 88 Occ=0.000000D+00 E= 4.015998D-01 + Vector 88 Occ=0.000000D+00 E= 4.016111D-01 MO Center= -3.2D-02, -1.8D+00, -4.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.831267 1 Li s 98 -4.736694 6 Li s - 6 2.210522 1 Li s 94 -2.198444 6 Li s - 102 -2.023283 6 Li s 14 1.978361 1 Li s - 11 1.598435 1 Li px 99 1.599291 6 Li px - 101 1.577272 6 Li pz 13 1.561044 1 Li pz + 10 4.830750 1 Li s 98 -4.736183 6 Li s + 6 2.210755 1 Li s 94 -2.198571 6 Li s + 102 -2.030551 6 Li s 14 1.984171 1 Li s + 11 1.598452 1 Li px 99 1.599344 6 Li px + 101 1.577307 6 Li pz 13 1.561054 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.057449D-01 + Vector 89 Occ=0.000000D+00 E= 4.057564D-01 MO Center= 2.3D-02, 9.5D-01, -6.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.356748 5 Li px 124 -1.347259 7 Li px - 68 1.329037 5 Li pz 126 -1.315291 7 Li pz - 9 -0.968640 1 Li pz 7 0.963605 1 Li px - 97 0.916562 6 Li pz 95 -0.902801 6 Li px - 28 -0.749676 1 Li dyz 116 0.752256 6 Li dyz + 66 1.356781 5 Li px 124 -1.347289 7 Li px + 68 1.329005 5 Li pz 126 -1.315245 7 Li pz + 9 -0.968490 1 Li pz 7 0.963541 1 Li px + 97 0.916475 6 Li pz 95 -0.902716 6 Li px + 28 -0.749496 1 Li dyz 116 0.752086 6 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.071384D-01 + Vector 90 Occ=0.000000D+00 E= 4.071434D-01 MO Center= -7.7D-02, -7.7D-02, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.353237 5 Li s 127 8.371770 7 Li s - 10 -4.388095 1 Li s 98 -4.368472 6 Li s - 43 -3.944042 3 H s 150 -3.453962 8 H s - 32 2.512163 2 H s 52 2.505146 4 H s - 33 -2.474582 2 H s 53 -2.474167 4 H s + 69 8.355226 5 Li s 127 8.373782 7 Li s + 10 -4.389174 1 Li s 98 -4.369487 6 Li s + 43 -3.944740 3 H s 150 -3.454341 8 H s + 32 2.512295 2 H s 52 2.505252 4 H s + 33 -2.474885 2 H s 53 -2.474457 4 H s - Vector 91 Occ=0.000000D+00 E= 4.103101D-01 + Vector 91 Occ=0.000000D+00 E= 4.103202D-01 MO Center= 3.8D-02, -4.7D-01, 6.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 -1.477112 6 Li dxx 117 -1.457704 6 Li dzz - 24 1.391714 1 Li dxx 29 1.383815 1 Li dzz - 102 -1.342491 6 Li s 14 1.203969 1 Li s - 43 1.155263 3 H s 115 -1.025624 6 Li dyy - 26 1.002702 1 Li dxz 9 0.994444 1 Li pz + 112 -1.477224 6 Li dxx 117 -1.457811 6 Li dzz + 24 1.392010 1 Li dxx 29 1.384109 1 Li dzz + 102 -1.335164 6 Li s 14 1.197029 1 Li s + 43 1.154311 3 H s 115 -1.025541 6 Li dyy + 26 1.003028 1 Li dxz 9 0.994741 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.258573D-01 + Vector 92 Occ=0.000000D+00 E= 4.258727D-01 MO Center= 6.2D-02, -3.4D-01, 6.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -1.921382 6 Li py 149 -1.847276 8 H s - 68 1.802899 5 Li pz 124 1.776674 7 Li px - 42 -1.679579 3 H s 8 -1.595748 1 Li py - 126 -1.569880 7 Li pz 66 -1.540292 5 Li px - 88 1.387652 5 Li dzz 115 -1.381834 6 Li dyy + 96 -1.921955 6 Li py 149 -1.847569 8 H s + 68 1.803059 5 Li pz 124 1.776831 7 Li px + 42 -1.679843 3 H s 8 -1.595952 1 Li py + 126 -1.569800 7 Li pz 66 -1.540211 5 Li px + 88 1.387890 5 Li dzz 115 -1.382111 6 Li dyy - Vector 93 Occ=0.000000D+00 E= 4.351268D-01 + Vector 93 Occ=0.000000D+00 E= 4.351362D-01 MO Center= -9.6D-02, -8.1D-02, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.816449 1 Li s 102 -6.677425 6 Li s - 8 -2.559718 1 Li py 114 -2.571200 6 Li dxz - 26 2.556848 1 Li dxz 96 2.128537 6 Li py - 6 2.075319 1 Li s 94 -1.992718 6 Li s - 66 -1.694250 5 Li px 126 -1.679692 7 Li pz + 14 6.827554 1 Li s 102 -6.687787 6 Li s + 8 -2.560110 1 Li py 114 -2.570915 6 Li dxz + 26 2.556642 1 Li dxz 96 2.128562 6 Li py + 6 2.074909 1 Li s 94 -1.992334 6 Li s + 66 -1.694499 5 Li px 126 -1.679935 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.473329D-01 + Vector 94 Occ=0.000000D+00 E= 4.473379D-01 MO Center= -1.0D-02, -8.2D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.886612 4 H s 33 3.858675 2 H s - 52 -2.802331 4 H s 32 -2.778901 2 H s - 14 2.533559 1 Li s 102 2.482938 6 Li s - 131 -2.454450 7 Li s 73 -2.430692 5 Li s - 10 -2.083513 1 Li s 98 -2.021313 6 Li s + 53 3.887003 4 H s 33 3.859054 2 H s + 52 -2.802480 4 H s 32 -2.779043 2 H s + 14 2.541775 1 Li s 102 2.490443 6 Li s + 131 -2.462268 7 Li s 73 -2.438330 5 Li s + 10 -2.085002 1 Li s 98 -2.022778 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.624527D-01 + Vector 95 Occ=0.000000D+00 E= 4.624613D-01 MO Center= -7.1D-02, -9.6D-01, -7.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.523128 1 Li pz 7 2.480060 1 Li px - 97 2.353010 6 Li pz 95 -2.321030 6 Li px - 25 1.323252 1 Li dxy 28 -1.328257 1 Li dyz - 116 1.279494 6 Li dyz 113 -1.247168 6 Li dxy - 29 -1.170516 1 Li dzz 24 1.164536 1 Li dxx + 9 -2.523693 1 Li pz 7 2.480629 1 Li px + 97 2.352609 6 Li pz 95 -2.320631 6 Li px + 25 1.323617 1 Li dxy 28 -1.328624 1 Li dyz + 116 1.279002 6 Li dyz 113 -1.246691 6 Li dxy + 29 -1.170717 1 Li dzz 24 1.164741 1 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.640135D-01 - MO Center= 2.4D-02, -9.5D-01, 3.4D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.640152D-01 + MO Center= 2.5D-02, -9.5D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.371959 2 H s 53 -2.332444 4 H s - 67 2.126440 5 Li py 125 -2.092786 7 Li py - 97 -1.978150 6 Li pz 95 1.940364 6 Li px - 68 -1.814194 5 Li pz 126 -1.799978 7 Li pz - 88 -1.789715 5 Li dzz 124 1.793867 7 Li px + 33 2.372066 2 H s 53 -2.332539 4 H s + 67 2.126602 5 Li py 125 -2.092952 7 Li py + 97 -1.978795 6 Li pz 95 1.941003 6 Li px + 68 -1.814420 5 Li pz 126 -1.799652 7 Li pz + 88 -1.789884 5 Li dzz 124 1.794090 7 Li px - Vector 97 Occ=0.000000D+00 E= 5.284522D-01 + Vector 97 Occ=0.000000D+00 E= 5.284587D-01 MO Center= -2.3D-02, 8.0D-01, -2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.189558 6 Li py 68 -2.124531 5 Li pz - 124 -2.093973 7 Li px 69 -2.063112 5 Li s - 127 -2.067413 7 Li s 126 2.055993 7 Li pz - 66 2.019100 5 Li px 86 -1.977041 5 Li dyy - 144 -1.961345 7 Li dyy 88 -1.815224 5 Li dzz + 96 2.189560 6 Li py 68 -2.124499 5 Li pz + 124 -2.093941 7 Li px 69 -2.061603 5 Li s + 126 2.055961 7 Li pz 127 -2.065889 7 Li s + 66 2.019066 5 Li px 86 -1.977044 5 Li dyy + 144 -1.961353 7 Li dyy 88 -1.815185 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.517793D-01 + MO Center= 4.8D-02, -2.6D-01, 4.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.460485 1 Li s 102 -11.449014 6 Li s + 7 -4.687330 1 Li px 9 -4.623923 1 Li pz + 95 -4.596145 6 Li px 97 -4.510426 6 Li pz + 24 -3.155246 1 Li dxx 112 3.160801 6 Li dxx + 29 -3.116437 1 Li dzz 117 3.110109 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.360939D-01 + MO Center= -1.5D-03, 1.3D-01, 2.3D-04, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.964882 7 Li s 73 4.906098 5 Li s + 65 2.179674 5 Li s 123 -2.158787 7 Li s + 126 -2.134851 7 Li pz 66 2.062863 5 Li px + 68 -2.027302 5 Li pz 124 2.031897 7 Li px + 67 1.995917 5 Li py 86 -1.995130 5 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.527554D-01 + MO Center= -6.9D-03, 5.7D-02, -9.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.476431 1 Li s 73 -6.131446 5 Li s + 131 -6.121753 7 Li s 102 5.849000 6 Li s + 126 -4.047418 7 Li pz 66 -3.982156 5 Li px + 68 3.975464 5 Li pz 124 3.912185 7 Li px + 96 -3.603291 6 Li py 8 -3.541651 1 Li py + + Vector 101 Occ=0.000000D+00 E= 6.936147D-01 + MO Center= 3.4D-02, 1.3D+00, 4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.404580 2 H s 52 -1.403298 4 H s + 65 -1.350795 5 Li s 123 1.357253 7 Li s + 86 1.234643 5 Li dyy 144 -1.225435 7 Li dyy + 67 -1.197541 5 Li py 125 1.196010 7 Li py + 145 -0.927990 7 Li dyz 84 0.902719 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 7.448064D-01 + MO Center= 2.4D-02, 1.0D+00, 3.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 2.219594 7 Li pz 66 2.174530 5 Li px + 68 -2.127189 5 Li pz 124 -2.100612 7 Li px + 69 -1.630796 5 Li s 127 -1.630615 7 Li s + 14 -1.605456 1 Li s 146 -1.521182 7 Li dzz + 83 -1.497942 5 Li dxx 88 -1.460642 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.779554D-01 + MO Center= -2.2D-02, -1.0D+00, -1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.147946 1 Li s 102 -4.126114 6 Li s + 94 2.445490 6 Li s 10 2.396721 1 Li s + 98 -2.393408 6 Li s 6 -2.211829 1 Li s + 7 -1.255903 1 Li px 95 -1.249223 6 Li px + 9 -1.241053 1 Li pz 97 -1.217461 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.918904D-01 + MO Center= 2.5D-02, -8.9D-01, -6.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.958961 2 H s 65 -1.933457 5 Li s + 52 -1.866546 4 H s 123 1.849415 7 Li s + 97 -1.164053 6 Li pz 7 1.123955 1 Li px + 9 -1.087255 1 Li pz 95 1.069854 6 Li px + 24 1.022628 1 Li dxx 117 1.023085 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 7.986633D-01 + MO Center= -4.0D-02, 7.0D-02, 4.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.758549 1 Li s 94 2.583927 6 Li s + 42 2.145245 3 H s 149 2.093605 8 H s + 102 1.674269 6 Li s 112 -1.448520 6 Li dxx + 29 -1.384133 1 Li dzz 117 -1.349192 6 Li dzz + 24 -1.287750 1 Li dxx 131 -1.217249 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.058030D-01 + MO Center= 1.1D-02, 4.1D-01, 7.6D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.123272 6 Li pz 95 -1.102730 6 Li px + 9 -1.074233 1 Li pz 7 1.059718 1 Li px + 29 -0.762059 1 Li dzz 24 0.755413 1 Li dxx + 112 0.752862 6 Li dxx 117 -0.750360 6 Li dzz + 124 -0.602325 7 Li px 68 0.588194 5 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.199952D-01 + MO Center= 3.6D-03, -4.3D-02, -6.9D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.840556 1 Li pz 7 0.828336 1 Li px + 24 0.818833 1 Li dxx 29 -0.819948 1 Li dzz + 97 0.799270 6 Li pz 112 0.800457 6 Li dxx + 117 -0.793909 6 Li dzz 95 -0.787864 6 Li px + 57 0.513483 4 H px 37 -0.507259 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.449338D-01 + MO Center= -7.5D-03, -6.2D-01, -2.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.153954 1 Li s 94 2.114026 6 Li s + 65 -0.858270 5 Li s 123 -0.838385 7 Li s + 33 0.825158 2 H s 53 0.821017 4 H s + 115 -0.788974 6 Li dyy 27 -0.784103 1 Li dyy + 67 0.737499 5 Li py 125 0.714051 7 Li py + + Vector 109 Occ=0.000000D+00 E= 8.654819D-01 + MO Center= -1.4D-02, -5.4D-01, -1.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.363593 2 H s 52 -3.364915 4 H s + 131 1.555875 7 Li s 73 -1.545001 5 Li s + 123 -1.240619 7 Li s 65 1.218625 5 Li s + 125 1.177579 7 Li py 67 -1.165653 5 Li py + 38 0.747645 2 H py 58 -0.735519 4 H py + + Vector 110 Occ=0.000000D+00 E= 9.338577D-01 + MO Center= -1.5D-01, 7.5D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.199507 6 Li s 14 10.101022 1 Li s + 7 -2.500531 1 Li px 9 -2.470608 1 Li pz + 42 2.127694 3 H s 95 -2.038764 6 Li px + 97 -1.995671 6 Li pz 96 1.648603 6 Li py + 8 -1.476870 1 Li py 24 -1.471447 1 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.362580D-01 + MO Center= 1.8D-01, 1.6D-01, 1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.101973 6 Li s 14 6.004705 1 Li s + 123 2.033614 7 Li s 65 2.021508 5 Li s + 149 -2.009927 8 H s 32 -1.958901 2 H s + 52 -1.962829 4 H s 95 -1.717347 6 Li px + 97 -1.683596 6 Li pz 69 -1.129617 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.105022D+00 + MO Center= 2.2D-02, 1.0D+00, 2.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.228172 1 Li s 102 -4.204733 6 Li s + 6 1.954123 1 Li s 94 -1.935136 6 Li s + 149 -1.626566 8 H s 42 1.598143 3 H s + 41 1.246722 3 H s 148 -1.244294 8 H s + 10 1.128526 1 Li s 98 -1.053768 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.144779D+00 + MO Center= -8.3D-03, -4.7D-01, -2.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.548872 6 Li s 6 3.517234 1 Li s + 65 -3.268978 5 Li s 123 -3.225231 7 Li s + 69 -2.438620 5 Li s 127 -2.419617 7 Li s + 10 1.712545 1 Li s 98 1.713944 6 Li s + 112 -1.135850 6 Li dxx 117 -1.126036 6 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.158501D+00 + MO Center= -1.2D-01, 5.2D-01, -1.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.169844 7 Li s 65 2.143847 5 Li s + 78 -0.996741 5 Li dxy 139 0.975359 7 Li dyz + 127 -0.950542 7 Li s 131 0.950742 7 Li s + 73 -0.942537 5 Li s 69 0.933764 5 Li s + 141 0.925537 7 Li dxx 88 -0.913779 5 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.159586D+00 + MO Center= 1.3D-01, 1.4D-01, 1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.616077 7 Li s 65 3.570576 5 Li s + 127 -1.592519 7 Li s 131 1.590227 7 Li s + 73 -1.573390 5 Li s 69 1.563190 5 Li s + 83 -1.215026 5 Li dxx 146 1.218758 7 Li dzz + 144 0.977633 7 Li dyy 86 -0.959654 5 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.165415D+00 + MO Center= -3.5D-02, 2.4D-01, 7.3D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.092982 1 Li s 98 -3.051936 6 Li s + 6 3.032612 1 Li s 94 -3.040150 6 Li s + 102 -2.030030 6 Li s 14 1.862242 1 Li s + 27 -1.042772 1 Li dyy 115 1.015949 6 Li dyy + 112 0.936011 6 Li dxx 117 0.939112 6 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.179282D+00 + MO Center= 3.1D-02, -1.8D-01, 2.6D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.157674 1 Li s 73 -2.002329 5 Li s + 131 -2.001138 7 Li s 102 1.860620 6 Li s + 98 -1.648509 6 Li s 10 -1.471986 1 Li s + 65 0.977949 5 Li s 123 0.970242 7 Li s + 87 -0.848704 5 Li dyz 142 -0.835921 7 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.198525D+00 + MO Center= -7.0D-02, -6.4D-01, -8.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.048142 6 Li s 14 -0.898055 1 Li s + 27 0.610168 1 Li dyy 115 -0.600927 6 Li dyy + 21 -0.547510 1 Li dyy 109 0.499396 6 Li dyy + 23 0.429774 1 Li dzz 18 0.404766 1 Li dxx + 106 -0.395639 6 Li dxx 96 -0.381564 6 Li py + + Vector 119 Occ=0.000000D+00 E= 1.199264D+00 + MO Center= 1.5D-02, 1.9D-01, -4.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.636954 1 Li dyz 19 0.591949 1 Li dxy + 107 -0.593224 6 Li dxy 110 0.561331 6 Li dyz + 28 0.527888 1 Li dyz 25 -0.508931 1 Li dxy + 113 0.491070 6 Li dxy 116 -0.485961 6 Li dyz + 82 0.471116 5 Li dzz 77 -0.463115 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.223983D+00 + MO Center= 5.6D-02, 5.3D-01, -4.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.974752 5 Li s 127 2.965934 7 Li s + 65 2.012812 5 Li s 123 2.017133 7 Li s + 6 1.927708 1 Li s 150 -1.792019 8 H s + 43 -1.673756 3 H s 98 -1.319065 6 Li s + 102 1.212942 6 Li s 79 1.057872 5 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.231517D+00 + MO Center= 2.5D-02, -5.6D-01, 5.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.151666 6 Li s 14 7.936190 1 Li s + 94 4.556680 6 Li s 6 -4.298633 1 Li s + 7 -2.268233 1 Li px 95 -2.263200 6 Li px + 9 -2.243662 1 Li pz 97 -2.218383 6 Li pz + 26 -1.886231 1 Li dxz 10 -1.790440 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.232082D+00 + MO Center= 4.5D-02, 6.9D-01, 1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.883362 7 Li dxz 73 0.833242 5 Li s + 79 0.831996 5 Li dxz 131 -0.793910 7 Li s + 97 -0.748126 6 Li pz 95 0.705096 6 Li px + 116 -0.686590 6 Li dyz 68 -0.657586 5 Li pz + 113 0.653179 6 Li dxy 67 0.638224 5 Li py + + Vector 123 Occ=0.000000D+00 E= 1.234732D+00 + MO Center= -7.5D-02, -5.0D-01, -7.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.853793 1 Li dyz 22 -0.832496 1 Li dyz + 25 -0.830866 1 Li dxy 19 0.811132 1 Li dxy + 110 0.775042 6 Li dyz 107 -0.769980 6 Li dxy + 113 0.746146 6 Li dxy 116 -0.741191 6 Li dyz + 9 0.705750 1 Li pz 7 -0.660139 1 Li px + + Vector 124 Occ=0.000000D+00 E= 1.237317D+00 + MO Center= -2.1D-02, -7.3D-01, -9.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.597942 6 Li dxx 111 -0.585145 6 Li dzz + 23 -0.575639 1 Li dzz 18 0.565072 1 Li dxx + 7 0.486680 1 Li px 139 -0.422247 7 Li dyz + 78 0.408150 5 Li dxy 9 -0.388937 1 Li pz + 97 0.357239 6 Li pz 25 0.330457 1 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.253930D+00 + MO Center= -7.3D-02, -1.6D-01, -8.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.113510 5 Li s 123 3.100824 7 Li s + 14 2.400520 1 Li s 131 -2.181744 7 Li s + 73 -2.167320 5 Li s 102 1.937738 6 Li s + 96 -1.542957 6 Li py 126 -1.505339 7 Li pz + 68 1.497101 5 Li pz 66 -1.473789 5 Li px + + Vector 126 Occ=0.000000D+00 E= 1.269668D+00 + MO Center= 3.5D-02, -6.2D-01, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.662881 1 Li s 102 -4.527757 6 Li s + 6 3.346394 1 Li s 94 -3.180362 6 Li s + 27 -1.733614 1 Li dyy 115 1.652021 6 Li dyy + 29 -1.316329 1 Li dzz 24 -1.305139 1 Li dxx + 8 -1.279087 1 Li py 43 -1.149443 3 H s + + Vector 127 Occ=0.000000D+00 E= 1.278280D+00 + MO Center= -6.1D-03, -3.1D-01, -1.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.173216 4 H s 33 1.136376 2 H s + 52 1.053235 4 H s 32 -1.029894 2 H s + 143 -0.976664 7 Li dxz 85 0.969428 5 Li dxz + 126 -0.715068 7 Li pz 68 -0.696915 5 Li pz + 66 0.692955 5 Li px 69 -0.692880 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.297967D+00 + MO Center= 4.2D-01, -1.2D-01, -4.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.490211 5 Li s 14 2.407855 1 Li s + 102 2.051117 6 Li s 131 -1.967539 7 Li s + 33 1.604711 2 H s 53 1.587338 4 H s + 10 -1.092919 1 Li s 98 -1.034019 6 Li s + 52 -1.013491 4 H s 32 -1.002082 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.299015D+00 + MO Center= -4.5D-01, 2.9D-01, 4.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.576309 7 Li s 125 0.792997 7 Li py + 14 -0.716999 1 Li s 138 -0.711981 7 Li dyy + 137 -0.661089 7 Li dxz 102 -0.601150 6 Li s + 126 0.599901 7 Li pz 124 -0.556836 7 Li px + 143 0.554248 7 Li dxz 67 -0.540989 5 Li py + + Vector 130 Occ=0.000000D+00 E= 1.363493D+00 + MO Center= 2.8D-02, 7.8D-01, 3.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.458618 1 Li s 102 -3.188820 6 Li s + 150 -1.778184 8 H s 43 1.665840 3 H s + 149 1.477854 8 H s 42 -1.458205 3 H s + 154 -1.251652 8 H px 47 -1.238376 3 H px + 156 -1.230458 8 H pz 49 -1.217912 3 H pz + + Vector 131 Occ=0.000000D+00 E= 1.388382D+00 + MO Center= 9.8D-03, -4.0D-01, -6.1D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.790951 6 Li s 6 2.747194 1 Li s + 127 -2.369938 7 Li s 69 -2.355822 5 Li s + 102 -1.787336 6 Li s 10 1.741933 1 Li s + 98 1.750033 6 Li s 131 1.626621 7 Li s + 73 1.578537 5 Li s 14 -1.500927 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.408782D+00 + MO Center= -1.6D-02, -5.6D-01, -4.6D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.369470 5 Li s 131 -2.343308 7 Li s + 65 -1.768563 5 Li s 123 1.759843 7 Li s + 53 0.854288 4 H s 33 -0.845972 2 H s + 69 -0.624301 5 Li s 127 0.576013 7 Li s + 23 -0.569983 1 Li dzz 18 0.556066 1 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.551026D+00 + MO Center= 9.5D-02, 1.0D+00, -6.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 17.658914 5 Li s 123 -16.808568 7 Li s + 86 -6.308112 5 Li dyy 83 -6.099858 5 Li dxx + 88 -6.080806 5 Li dzz 144 6.002469 7 Li dyy + 146 5.805605 7 Li dzz 141 5.764243 7 Li dxx + 61 -3.057233 5 Li s 77 -2.936505 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.552567D+00 + MO Center= -9.2D-02, 2.6D-01, 6.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.016021 7 Li s 65 12.974660 5 Li s + 6 10.985317 1 Li s 94 10.617957 6 Li s + 141 -5.070145 7 Li dxx 146 -5.088038 7 Li dzz + 144 -4.919084 7 Li dyy 83 -4.711601 5 Li dxx + 88 -4.724034 5 Li dzz 86 -4.547718 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.626405D+00 + MO Center= 9.0D-02, -1.2D+00, 8.2D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.073112 6 Li s 6 -14.135375 1 Li s + 102 9.835952 6 Li s 14 -9.751328 1 Li s + 112 -6.821616 6 Li dxx 117 -6.790812 6 Li dzz + 115 -6.247979 6 Li dyy 24 6.159161 1 Li dxx + 29 6.135799 1 Li dzz 27 5.476615 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.636899D+00 + MO Center= -1.2D-01, -5.2D-01, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.051726 1 Li s 94 13.249804 6 Li s + 123 -9.252911 7 Li s 65 -9.186876 5 Li s + 27 -5.806045 1 Li dyy 24 -5.607398 1 Li dxx + 29 -5.610537 1 Li dzz 115 -5.163844 6 Li dyy + 112 -4.803289 6 Li dxx 117 -4.802090 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.304975D+00 + MO Center= 4.8D-02, 1.7D+00, 5.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.841124 8 H s 41 2.817996 3 H s + 42 -1.653723 3 H s 94 1.628663 6 Li s + 149 1.617344 8 H s 6 -1.448801 1 Li s + 150 -1.301614 8 H s 43 1.286023 3 H s + 147 1.171577 8 H s 40 -1.159764 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.331798D+00 + MO Center= -1.9D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.144949 2 H s 52 2.148381 4 H s + 33 -1.900864 2 H s 53 -1.902127 4 H s + 31 -1.855944 2 H s 51 -1.857600 4 H s + 69 1.309936 5 Li s 127 1.312674 7 Li s + 14 -1.238192 1 Li s 102 -1.244299 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.371704D+00 + MO Center= -2.3D-02, -1.1D+00, -2.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.132165 2 H s 52 -2.131831 4 H s + 31 -1.860949 2 H s 51 1.859529 4 H s + 33 -1.568458 2 H s 53 1.566981 4 H s + 73 1.238882 5 Li s 131 -1.244583 7 Li s + 30 1.151083 2 H s 50 -1.150108 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.492830D+00 + MO Center= 3.8D-02, 1.7D+00, 4.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.476895 5 Li s 127 2.479721 7 Li s + 43 -2.214628 3 H s 150 -2.110942 8 H s + 41 -1.923337 3 H s 148 -1.896313 8 H s + 42 1.782050 3 H s 149 1.749760 8 H s + 10 -1.388962 1 Li s 98 -1.372331 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.268078D+00 + MO Center= 4.3D-02, 1.7D+00, 5.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.933007 5 Li s 123 0.932939 7 Li s + 44 0.632212 3 H px 151 -0.627738 8 H px + 46 0.622001 3 H pz 153 -0.616781 8 H pz + 47 -0.463716 3 H px 154 0.462860 8 H px + 49 -0.456069 3 H pz 156 0.454924 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.725268D+00 + MO Center= 1.4D-02, 4.6D-01, 1.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.479793 1 Li s 94 1.445661 6 Li s + 42 1.030927 3 H s 149 1.007276 8 H s + 65 0.876718 5 Li s 123 0.877598 7 Li s + 32 -0.792987 2 H s 52 -0.794560 4 H s + 45 0.688345 3 H py 68 -0.685984 5 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.741242D+00 + MO Center= 5.4D-02, 1.7D+00, 6.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.649768 8 H pz 151 -0.639021 8 H px + 46 -0.630527 3 H pz 44 0.619552 3 H px + 156 -0.537202 8 H pz 154 0.527600 8 H px + 49 0.522556 3 H pz 47 -0.514135 3 H px + 124 0.161938 7 Li px 68 -0.159013 5 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.747553D+00 + MO Center= 2.1D-02, 6.8D-01, 2.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.337270 6 Li s 14 1.271929 1 Li s + 98 0.767624 6 Li s 10 -0.763280 1 Li s + 152 -0.727049 8 H py 45 0.720670 3 H py + 48 -0.609657 3 H py 155 0.607749 8 H py + 42 0.568944 3 H s 149 -0.556975 8 H s + + Vector 145 Occ=0.000000D+00 E= 3.809882D+00 + MO Center= -1.9D-02, -1.6D-01, 1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.901871 6 Li s 14 5.819323 1 Li s + 7 -1.298603 1 Li px 95 -1.303589 6 Li px + 9 -1.256823 1 Li pz 97 -1.235514 6 Li pz + 15 0.701718 1 Li px 103 0.690398 6 Li px + 17 0.686746 1 Li pz 24 -0.672472 1 Li dxx + + Vector 146 Occ=0.000000D+00 E= 3.810044D+00 + MO Center= -1.3D-02, -2.2D-01, -8.9D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.360636 2 H s 52 -1.357561 4 H s + 56 0.471522 4 H pz 35 -0.465820 2 H py + 55 0.459406 4 H py 36 0.443462 2 H pz + 73 0.436404 5 Li s 33 -0.433086 2 H s + 53 0.432046 4 H s 131 -0.434067 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.824806D+00 + MO Center= 2.1D-02, 3.5D-01, 1.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.820603 5 Li s 123 -0.819740 7 Li s + 32 0.749690 2 H s 52 -0.748603 4 H s + 73 -0.728167 5 Li s 131 0.723861 7 Li s + 55 0.612737 4 H py 35 -0.607601 2 H py + 68 0.518282 5 Li pz 124 -0.507977 7 Li px + + Vector 148 Occ=0.000000D+00 E= 3.827316D+00 + MO Center= -8.8D-03, -1.1D+00, -4.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.646134 2 H px 54 -0.644255 4 H px + 56 -0.644769 4 H pz 36 0.623130 2 H pz + 7 0.547941 1 Li px 9 -0.532005 1 Li pz + 97 0.522474 6 Li pz 37 -0.505000 2 H px + 57 0.502377 4 H px 59 0.503882 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.858592D+00 + MO Center= -2.9D-02, -1.0D+00, -1.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.887985 1 Li s 131 -0.765884 7 Li s + 73 -0.755184 5 Li s 35 0.705550 2 H py + 55 0.699112 4 H py 125 -0.674876 7 Li py + 67 -0.669341 5 Li py 102 0.639954 6 Li s + 38 -0.576115 2 H py 58 -0.570299 4 H py + + Vector 150 Occ=0.000000D+00 E= 3.877299D+00 + MO Center= -1.1D-02, -7.2D-01, -1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.605191 5 Li s 131 -0.601703 7 Li s + 67 0.526731 5 Li py 125 -0.523617 7 Li py + 55 -0.506555 4 H py 36 0.502224 2 H pz + 35 0.498059 2 H py 54 -0.492239 4 H px + 56 0.479305 4 H pz 9 -0.472426 1 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.915339D+00 + MO Center= 8.2D-03, 9.7D-03, 2.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.142146 4 H s 32 1.136007 2 H s + 42 0.882871 3 H s 149 0.878640 8 H s + 65 -0.759993 5 Li s 123 -0.754477 7 Li s + 69 0.669565 5 Li s 127 0.672222 7 Li s + 33 -0.657201 2 H s 53 -0.658904 4 H s + + Vector 152 Occ=0.000000D+00 E= 4.248352D+00 + MO Center= 4.5D-02, 1.6D+00, 5.2D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -1.263931 8 H s 42 1.256839 3 H s + 94 1.045083 6 Li s 6 -0.991588 1 Li s + 43 -0.842071 3 H s 150 0.818894 8 H s + 154 0.767509 8 H px 47 0.762981 3 H px + 156 0.754997 8 H pz 49 0.749755 3 H pz + + Vector 153 Occ=0.000000D+00 E= 4.335600D+00 + MO Center= 3.0D-02, 6.9D-01, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.068757 5 Li s 123 3.051283 7 Li s + 94 -1.258171 6 Li s 6 -1.109541 1 Li s + 60 -1.085848 5 Li s 118 -1.080037 7 Li s + 61 0.889929 5 Li s 119 0.885583 7 Li s + 86 -0.727243 5 Li dyy 144 -0.722989 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.348813D+00 + MO Center= -4.8D-02, -1.1D+00, -5.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.137380 1 Li s 94 -3.041864 6 Li s + 1 -1.161874 1 Li s 89 1.129454 6 Li s + 14 -1.021912 1 Li s 102 1.017875 6 Li s + 2 1.003469 1 Li s 90 -0.977805 6 Li s + 10 -0.740264 1 Li s 98 0.739806 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.364179D+00 + MO Center= 8.7D-03, 9.6D-01, 2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.981692 5 Li s 123 -2.993096 7 Li s + 60 -1.123005 5 Li s 118 1.126903 7 Li s + 61 0.917349 5 Li s 119 -0.920716 7 Li s + 73 0.807014 5 Li s 131 -0.807899 7 Li s + 141 0.781005 7 Li dxx 83 -0.776874 5 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.413413D+00 + MO Center= -8.0D-03, -9.4D-01, -7.5D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.818442 6 Li s 6 2.784298 1 Li s + 89 -1.087959 6 Li s 1 -1.072408 1 Li s + 90 0.897230 6 Li s 2 0.881968 1 Li s + 117 -0.711924 6 Li dzz 24 -0.707430 1 Li dxx + 29 -0.707545 1 Li dzz 112 -0.710631 6 Li dxx DFT Final Beta Molecular Orbital Analysis @@ -16737,943 +26210,1559 @@ task dft frequencies numerical MO Center= 1.5D+00, 9.4D-01, -1.5D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587394 5 Li s 61 0.433216 5 Li s + 60 0.587394 5 Li s 61 0.433217 5 Li s + 65 0.097075 5 Li s 83 -0.045729 5 Li dxx + 88 -0.045720 5 Li dzz 86 -0.044066 5 Li dyy + 131 0.033222 7 Li s 69 0.027063 5 Li s Vector 2 Occ=1.000000D+00 E=-1.789217D+00 MO Center= -1.5D+00, 9.2D-01, 1.5D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587387 7 Li s 119 0.433247 7 Li s + 123 0.097224 7 Li s 146 -0.045671 7 Li dzz + 141 -0.045391 7 Li dxx 144 -0.044009 7 Li dyy + 73 0.034015 5 Li s 127 0.026979 7 Li s Vector 3 Occ=1.000000D+00 E=-1.770047D+00 MO Center= -6.9D-01, -1.1D+00, -6.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.533384 1 Li s 2 0.392509 1 Li s - 89 0.246035 6 Li s 90 0.182215 6 Li s + 1 0.533392 1 Li s 2 0.392515 1 Li s + 89 0.246017 6 Li s 90 0.182202 6 Li s + 6 0.091663 1 Li s 102 -0.049883 6 Li s + 94 0.048047 6 Li s 24 -0.044027 1 Li dxx + 29 -0.044002 1 Li dzz 27 -0.043771 1 Li dyy Vector 4 Occ=1.000000D+00 E=-1.769684D+00 MO Center= 6.5D-01, -1.2D+00, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.533680 6 Li s 90 0.391288 6 Li s - 1 -0.246672 1 Li s 2 -0.179688 1 Li s + 89 0.533688 6 Li s 90 0.391294 6 Li s + 1 -0.246654 1 Li s 2 -0.179675 1 Li s + 94 0.085269 6 Li s 14 -0.082542 1 Li s + 102 0.066009 6 Li s 112 -0.049143 6 Li dxx + 117 -0.048914 6 Li dzz 115 -0.045376 6 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.972221D-01 + Vector 5 Occ=1.000000D+00 E=-3.972201D-01 MO Center= 4.1D-02, 1.6D+00, 4.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238278 3 H s 148 0.237625 8 H s - 42 0.190946 3 H s 149 0.190505 8 H s - 40 0.153272 3 H s 147 0.153155 8 H s + 41 0.238279 3 H s 148 0.237626 8 H s + 42 0.190939 3 H s 149 0.190499 8 H s + 40 0.153271 3 H s 147 0.153153 8 H s + 65 0.128193 5 Li s 123 0.128200 7 Li s + 69 0.127314 5 Li s 127 0.127472 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.842951D-01 + Vector 6 Occ=1.000000D+00 E=-2.842956D-01 MO Center= -1.8D-02, -9.7D-01, -2.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.237474 2 H s 52 0.238037 4 H s - 6 0.183537 1 Li s 94 0.183636 6 Li s - 31 0.172736 2 H s 51 0.173094 4 H s + 32 0.237470 2 H s 52 0.238033 4 H s + 6 0.183535 1 Li s 94 0.183633 6 Li s + 31 0.172736 2 H s 51 0.173095 4 H s + 30 0.115456 2 H s 50 0.115675 4 H s + 65 0.094706 5 Li s 123 0.094583 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.615018D-01 + Vector 7 Occ=1.000000D+00 E=-2.615027D-01 MO Center= -2.2D-02, -1.0D+00, -2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265118 2 H s 52 -0.264850 4 H s - 31 0.194393 2 H s 51 -0.194092 4 H s + 32 0.265117 2 H s 52 -0.264848 4 H s + 31 0.194393 2 H s 51 -0.194091 4 H s + 65 -0.149338 5 Li s 123 0.149545 7 Li s + 30 0.126945 2 H s 50 -0.126734 4 H s + 9 0.054288 1 Li pz 97 0.053846 6 Li pz - Vector 8 Occ=0.000000D+00 E=-1.564405D-01 + Vector 8 Occ=0.000000D+00 E=-1.564409D-01 MO Center= -2.8D-01, 3.0D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.731600 6 Li s 14 0.716604 1 Li s - 150 0.444470 8 H s 43 -0.420397 3 H s - 6 -0.326755 1 Li s 94 0.326807 6 Li s + 102 -0.726208 6 Li s 14 0.711626 1 Li s + 150 0.444437 8 H s 43 -0.420382 3 H s + 6 -0.326821 1 Li s 94 0.326867 6 Li s + 149 0.137070 8 H s 148 0.129538 8 H s + 11 0.125767 1 Li px 10 -0.124414 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.553333D-01 + Vector 9 Occ=0.000000D+00 E=-1.553320D-01 MO Center= 5.1D-01, 1.6D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.585203 5 Li s 127 0.534301 7 Li s - 65 0.226408 5 Li s 123 0.201682 7 Li s - 14 0.181052 1 Li s + 69 0.584973 5 Li s 127 0.534062 7 Li s + 65 0.226469 5 Li s 123 0.201727 7 Li s + 14 0.179003 1 Li s 43 -0.145454 3 H s + 53 -0.125938 4 H s 33 -0.113357 2 H s + 66 0.103117 5 Li px 67 0.103474 5 Li py - Vector 10 Occ=0.000000D+00 E=-1.539688D-01 + Vector 10 Occ=0.000000D+00 E=-1.539678D-01 MO Center= -1.6D-01, 1.9D+00, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.588444 7 Li s 69 -0.533870 5 Li s - 123 0.271264 7 Li s 65 -0.251968 5 Li s - 125 0.167479 7 Li py 67 -0.159640 5 Li py + 127 0.588156 7 Li s 69 -0.533589 5 Li s + 123 0.271292 7 Li s 65 -0.251980 5 Li s + 125 0.167428 7 Li py 67 -0.159592 5 Li py + 33 -0.144020 2 H s 53 0.132225 4 H s + 126 0.109052 7 Li pz 124 -0.101085 7 Li px - Vector 11 Occ=0.000000D+00 E=-1.326272D-01 + Vector 11 Occ=0.000000D+00 E=-1.326249D-01 MO Center= -7.8D-02, -1.7D+00, -8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.482025 1 Li s 98 0.472857 6 Li s - 33 -0.398539 2 H s 53 -0.399257 4 H s - 102 0.339732 6 Li s 14 0.327780 1 Li s - 73 -0.283195 5 Li s 131 -0.283884 7 Li s - 7 -0.153269 1 Li px 9 -0.151320 1 Li pz + 10 0.481158 1 Li s 98 0.472015 6 Li s + 33 -0.398363 2 H s 53 -0.399080 4 H s + 102 0.342063 6 Li s 14 0.330216 1 Li s + 73 -0.285831 5 Li s 131 -0.286556 7 Li s + 7 -0.153193 1 Li px 9 -0.151245 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.187759D-01 + Vector 12 Occ=0.000000D+00 E=-1.187733D-01 MO Center= 3.6D-02, -5.5D-01, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.925289 8 H s 43 0.918305 3 H s - 98 0.801882 6 Li s 10 -0.790261 1 Li s - 14 -0.589837 1 Li s 102 0.592508 6 Li s - 42 0.203211 3 H s 149 -0.202081 8 H s - 41 0.152467 3 H s 100 -0.152910 6 Li py + 150 -0.924862 8 H s 43 0.917866 3 H s + 98 0.800998 6 Li s 10 -0.789449 1 Li s + 14 -0.600243 1 Li s 102 0.603082 6 Li s + 42 0.203299 3 H s 149 -0.202161 8 H s + 100 -0.153420 6 Li py 41 0.152485 3 H s - Vector 13 Occ=0.000000D+00 E=-1.064561D-01 + Vector 13 Occ=0.000000D+00 E=-1.064499D-01 MO Center= 4.5D-04, 3.4D-01, -6.1D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.364244 7 Li px 70 0.359989 5 Li px - 72 0.359247 5 Li pz 130 -0.354151 7 Li pz - 13 0.182400 1 Li pz 11 -0.179782 1 Li px - 101 -0.180537 6 Li pz 99 0.177169 6 Li px + 128 -0.364685 7 Li px 70 0.360435 5 Li px + 72 0.359688 5 Li pz 130 -0.354598 7 Li pz + 13 0.182662 1 Li pz 11 -0.180030 1 Li px + 101 -0.180787 6 Li pz 99 0.177422 6 Li px + 105 -0.105879 6 Li pz 17 0.105348 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.051242D-01 + Vector 14 Occ=0.000000D+00 E=-1.051155D-01 MO Center= -4.4D-02, -1.4D+00, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.616322 6 Li s 12 0.611317 1 Li py - 100 0.600714 6 Li py 10 0.548271 1 Li s - 131 -0.377897 7 Li s 73 -0.374312 5 Li s - 102 0.319463 6 Li s 14 0.305865 1 Li s - 53 -0.272392 4 H s 150 -0.272316 8 H s + 98 0.617843 6 Li s 12 0.612082 1 Li py + 100 0.601364 6 Li py 10 0.549836 1 Li s + 131 -0.358400 7 Li s 73 -0.354875 5 Li s + 102 0.298822 6 Li s 14 0.287485 1 Li s + 53 -0.272102 4 H s 150 -0.271733 8 H s - Vector 15 Occ=0.000000D+00 E=-9.524380D-02 + Vector 15 Occ=0.000000D+00 E=-9.520918D-02 MO Center= 5.9D-02, 1.6D+00, 2.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.770353 6 Li s 14 0.761787 1 Li s - 131 -0.752178 7 Li s 73 -0.742697 5 Li s - 71 -0.546417 5 Li py 129 -0.545234 7 Li py - 53 -0.519881 4 H s 33 -0.513229 2 H s - 72 -0.392678 5 Li pz 128 -0.380146 7 Li px + 102 0.786881 6 Li s 14 0.778253 1 Li s + 131 -0.767344 7 Li s 73 -0.757151 5 Li s + 71 -0.551267 5 Li py 129 -0.550069 7 Li py + 53 -0.524488 4 H s 33 -0.517774 2 H s + 72 -0.394785 5 Li pz 128 -0.382167 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.035957D-02 - MO Center= -2.6D-02, -7.6D-01, 6.4D-03, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-9.033407D-02 + MO Center= -2.6D-02, -7.5D-01, 6.6D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.253016 5 Li s 131 -1.240780 7 Li s - 33 0.737907 2 H s 53 -0.731912 4 H s - 69 -0.613234 5 Li s 127 0.615525 7 Li s - 129 0.469201 7 Li py 71 -0.459757 5 Li py - 72 -0.408200 5 Li pz 128 0.404417 7 Li px + 73 1.303982 5 Li s 131 -1.291296 7 Li s + 33 0.741135 2 H s 53 -0.735022 4 H s + 69 -0.616292 5 Li s 127 0.618705 7 Li s + 129 0.470818 7 Li py 71 -0.461249 5 Li py + 72 -0.409547 5 Li pz 128 0.405838 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.453262D-02 + Vector 17 Occ=0.000000D+00 E=-7.439941D-02 MO Center= 3.3D-02, 1.4D+00, 4.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.057106 1 Li s 102 -1.945512 6 Li s - 98 1.727551 6 Li s 10 -1.681916 1 Li s - 150 1.341952 8 H s 43 -1.330456 3 H s - 128 -0.606148 7 Li px 70 -0.596159 5 Li px - 72 -0.596894 5 Li pz 130 -0.585811 7 Li pz + 14 2.374567 1 Li s 102 -2.270147 6 Li s + 98 1.758033 6 Li s 10 -1.711975 1 Li s + 150 1.362217 8 H s 43 -1.350686 3 H s + 128 -0.615449 7 Li px 70 -0.605451 5 Li px + 72 -0.606045 5 Li pz 130 -0.594956 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.138203D-02 - MO Center= -6.5D-03, 5.8D-01, -1.0D-02, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.122245D-02 + MO Center= -6.6D-03, 5.5D-01, -1.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.855333 5 Li s 131 3.847239 7 Li s - 102 -3.090309 6 Li s 14 -2.959198 1 Li s - 10 -1.654889 1 Li s 98 -1.649871 6 Li s - 75 -0.745616 5 Li py 133 -0.743180 7 Li py - 69 0.726739 5 Li s 127 0.722205 7 Li s + 73 3.820024 5 Li s 131 3.811262 7 Li s + 102 -3.057185 6 Li s 14 -2.929351 1 Li s + 10 -1.674400 1 Li s 98 -1.668883 6 Li s + 75 -0.753001 5 Li py 133 -0.750382 7 Li py + 69 0.731948 5 Li s 127 0.727240 7 Li s - Vector 19 Occ=0.000000D+00 E=-6.887422D-02 + Vector 19 Occ=0.000000D+00 E=-6.882015D-02 MO Center= -3.8D-02, -7.1D-01, -3.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.721796 1 Li pz 11 0.710430 1 Li px - 101 -0.700519 6 Li pz 99 0.689761 6 Li px - 72 0.645036 5 Li pz 128 -0.634236 7 Li px - 130 0.612417 7 Li pz 70 -0.602396 5 Li px - 33 0.571052 2 H s 53 -0.571450 4 H s + 13 -0.728018 1 Li pz 11 0.716635 1 Li px + 101 -0.706698 6 Li pz 99 0.695778 6 Li px + 72 0.646696 5 Li pz 128 -0.636078 7 Li px + 130 0.614282 7 Li pz 70 -0.603971 5 Li px + 33 0.580551 2 H s 53 -0.581214 4 H s - Vector 20 Occ=0.000000D+00 E=-6.134239D-02 - MO Center= 3.6D-03, -8.1D-01, 1.6D-02, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-6.126101D-02 + MO Center= 4.4D-03, -8.0D-01, 1.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.255898 1 Li pz 103 -1.257687 6 Li px - 105 1.253101 6 Li pz 15 1.211705 1 Li px - 13 -1.194534 1 Li pz 99 -1.193478 6 Li px - 101 1.196830 6 Li pz 11 1.160698 1 Li px - 70 0.826143 5 Li px 72 0.803608 5 Li pz + 17 -1.216206 1 Li pz 103 -1.217926 6 Li px + 105 1.215700 6 Li pz 13 -1.203025 1 Li pz + 99 -1.201936 6 Li px 101 1.206528 6 Li pz + 11 1.170049 1 Li px 15 1.175421 1 Li px + 70 0.831081 5 Li px 128 -0.813099 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.086923D-02 - MO Center= -1.2D-02, -2.3D+00, -4.4D-02, r^2= 2.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.073901D-02 + MO Center= -1.2D-02, -2.2D+00, -4.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.014399 6 Li s 14 4.679770 1 Li s - 12 -1.479379 1 Li py 100 1.417936 6 Li py - 16 -1.189061 1 Li py 104 1.072291 6 Li py - 105 1.072291 6 Li pz 103 1.049677 6 Li px - 15 1.013009 1 Li px 17 0.956667 1 Li pz + 102 -5.140793 6 Li s 14 4.793812 1 Li s + 12 -1.500949 1 Li py 100 1.438512 6 Li py + 16 -1.124818 1 Li py 105 1.072362 6 Li pz + 103 1.053791 6 Li px 15 1.014433 1 Li px + 104 1.005689 6 Li py 17 0.962018 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.756334D-02 - MO Center= 9.7D-02, 4.3D-01, -8.4D-02, r^2= 5.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.725157D-02 + MO Center= 9.8D-02, 3.8D-01, -8.8D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.763912 5 Li s 127 1.731501 7 Li s - 98 -1.581313 6 Li s 10 -1.561776 1 Li s - 130 -0.827681 7 Li pz 70 -0.819541 5 Li px - 72 0.806588 5 Li pz 128 0.788482 7 Li px - 43 -0.691080 3 H s 150 -0.563747 8 H s + 69 1.827350 5 Li s 127 1.792482 7 Li s + 98 -1.593175 6 Li s 10 -1.571631 1 Li s + 130 -0.849070 7 Li pz 70 -0.841053 5 Li px + 72 0.826520 5 Li pz 128 0.807314 7 Li px + 43 -0.724724 3 H s 150 -0.593605 8 H s - Vector 23 Occ=0.000000D+00 E=-5.670389D-02 - MO Center= -3.5D-02, 3.7D+00, 1.6D-01, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-5.631180D-02 + MO Center= -3.5D-02, 3.6D+00, 1.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.901852 7 Li s 69 0.849748 5 Li s - 131 0.849478 7 Li s 73 -0.787322 5 Li s - 129 0.629244 7 Li py 71 -0.620546 5 Li py - 75 -0.604071 5 Li py 133 0.600186 7 Li py - 33 0.590765 2 H s 53 -0.574691 4 H s + 131 -1.173140 7 Li s 73 1.073003 5 Li s + 127 0.969256 7 Li s 69 -0.913838 5 Li s + 129 -0.665522 7 Li py 71 0.657147 5 Li py + 33 -0.630040 2 H s 53 0.609056 4 H s + 75 0.535417 5 Li py 133 -0.524861 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.519190D-02 - MO Center= 9.6D-02, -1.9D+00, 9.5D-02, r^2= 3.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.490797D-02 + MO Center= 8.9D-02, -1.8D+00, 9.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.412486 6 Li s 14 9.960960 1 Li s - 73 -9.786399 5 Li s 131 -9.769998 7 Li s - 10 2.755970 1 Li s 98 2.573628 6 Li s - 75 1.957793 5 Li py 133 1.946720 7 Li py - 33 -1.671388 2 H s 53 -1.672978 4 H s + 102 10.737956 6 Li s 14 10.162241 1 Li s + 73 -10.042908 5 Li s 131 -10.022878 7 Li s + 10 2.835192 1 Li s 98 2.629133 6 Li s + 75 1.972074 5 Li py 133 1.961026 7 Li py + 33 -1.736080 2 H s 53 -1.739325 4 H s - Vector 25 Occ=0.000000D+00 E=-5.382990D-02 - MO Center= -3.1D-01, -5.4D-01, -3.0D-01, r^2= 3.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.352043D-02 + MO Center= -2.9D-01, -5.2D-01, -2.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.190154 8 H s 43 3.028290 3 H s - 14 1.870893 1 Li s 98 1.649458 6 Li s - 10 -1.428982 1 Li s 102 -0.992931 6 Li s - 16 0.773860 1 Li py 99 -0.673337 6 Li px - 104 -0.673737 6 Li py 101 -0.666381 6 Li pz + 150 -3.254742 8 H s 43 3.080188 3 H s + 14 3.062886 1 Li s 102 -2.058873 6 Li s + 98 1.782803 6 Li s 10 -1.536656 1 Li s + 16 0.808912 1 Li py 99 -0.713891 6 Li px + 101 -0.706069 6 Li pz 104 -0.699290 6 Li py - Vector 26 Occ=0.000000D+00 E=-4.887128D-02 - MO Center= 1.1D-01, -8.5D-01, 1.1D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.818607D-02 + MO Center= 1.0D-01, -1.0D+00, 9.6D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.021781 4 H s 33 -1.013641 2 H s - 98 1.000735 6 Li s 15 0.980533 1 Li px - 103 -0.983734 6 Li px 17 0.971610 1 Li pz - 105 -0.966770 6 Li pz 10 0.934359 1 Li s - 99 -0.537170 6 Li px 11 0.528991 1 Li px + 53 -1.140795 4 H s 33 -1.131376 2 H s + 98 1.117179 6 Li s 10 1.042224 1 Li s + 15 0.999059 1 Li px 17 0.991660 1 Li pz + 103 -0.992835 6 Li px 105 -0.975145 6 Li pz + 14 0.694100 1 Li s 99 -0.620665 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.745969D-02 - MO Center= -1.2D-02, 2.7D-01, -1.2D-02, r^2= 6.1D+01 + Vector 27 Occ=0.000000D+00 E=-4.698896D-02 + MO Center= -1.3D-02, 2.4D-01, -1.4D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.707647 5 Li px 132 -0.699681 7 Li px - 134 -0.695158 7 Li pz 76 0.687267 5 Li pz - 105 -0.530479 6 Li pz 103 0.522842 6 Li px - 17 0.504764 1 Li pz 15 -0.500873 1 Li px - 9 -0.196208 1 Li pz 97 0.196831 6 Li pz + 74 0.685031 5 Li px 132 -0.675900 7 Li px + 134 -0.671883 7 Li pz 76 0.665622 5 Li pz + 105 -0.550988 6 Li pz 103 0.545808 6 Li px + 17 0.522539 1 Li pz 15 -0.518894 1 Li px + 9 -0.200381 1 Li pz 97 0.201070 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.601094D-02 - MO Center= 2.9D-02, -8.6D-01, 4.1D-02, r^2= 4.7D+01 + Vector 28 Occ=0.000000D+00 E=-4.552213D-02 + MO Center= 1.6D-02, -7.1D-01, 3.8D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.441896 6 Li s 73 -11.927225 5 Li s - 14 11.783315 1 Li s 131 -11.723568 7 Li s - 104 3.143689 6 Li py 16 3.000455 1 Li py - 98 2.825334 6 Li s 10 2.806493 1 Li s - 33 -2.519751 2 H s 53 -2.485516 4 H s + 102 11.868759 6 Li s 73 -11.450857 5 Li s + 14 11.269725 1 Li s 131 -11.138283 7 Li s + 104 3.036340 6 Li py 16 2.904962 1 Li py + 98 2.783169 6 Li s 10 2.762718 1 Li s + 33 -2.482859 2 H s 53 -2.430935 4 H s - Vector 29 Occ=0.000000D+00 E=-4.531488D-02 - MO Center= -2.0D-02, -1.4D+00, -5.0D-02, r^2= 4.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.500886D-02 + MO Center= -1.5D-02, -1.4D+00, -5.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.580710 7 Li s 73 18.322058 5 Li s - 127 -4.706659 7 Li s 69 4.674246 5 Li s - 53 -2.800128 4 H s 33 2.761546 2 H s - 134 2.499280 7 Li pz 74 -2.424518 5 Li px - 76 2.392841 5 Li pz 132 -2.392294 7 Li px + 131 -18.317499 7 Li s 73 18.002226 5 Li s + 127 -4.834150 7 Li s 69 4.794979 5 Li s + 53 -2.816184 4 H s 33 2.763835 2 H s + 134 2.430168 7 Li pz 74 -2.350841 5 Li px + 76 2.319110 5 Li pz 132 -2.324949 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.265314D-02 - MO Center= -1.5D-02, 3.4D-01, -1.5D-02, r^2= 5.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.190804D-02 + MO Center= -9.9D-03, 2.8D-01, -1.0D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.658584 8 H s 43 3.512220 3 H s - 98 1.865055 6 Li s 10 -1.693702 1 Li s - 102 1.550399 6 Li s 100 1.177613 6 Li py - 12 -1.067234 1 Li py 14 -1.021706 1 Li s - 132 -0.962638 7 Li px 76 -0.943902 5 Li pz + 150 -3.664811 8 H s 43 3.521358 3 H s + 98 1.949113 6 Li s 102 1.868208 6 Li s + 10 -1.784134 1 Li s 14 -1.439965 1 Li s + 100 1.176891 6 Li py 12 -1.069518 1 Li py + 132 -0.943018 7 Li px 76 -0.924390 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.919043D-02 - MO Center= 3.3D-02, 9.4D-01, 1.6D-02, r^2= 7.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.812921D-02 + MO Center= 5.0D-02, 9.8D-01, -3.6D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.154946 6 Li s 73 -15.273974 5 Li s - 131 -15.218767 7 Li s 14 14.617418 1 Li s - 75 3.185569 5 Li py 133 3.154152 7 Li py - 104 2.755578 6 Li py 16 2.562289 1 Li py - 134 1.368708 7 Li pz 74 1.335137 5 Li px + 102 16.111017 6 Li s 73 -15.275394 5 Li s + 131 -15.219668 7 Li s 14 14.657444 1 Li s + 75 3.196887 5 Li py 133 3.153469 7 Li py + 104 2.742958 6 Li py 16 2.562607 1 Li py + 134 1.386203 7 Li pz 74 1.346059 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.731420D-02 - MO Center= -7.5D-03, -2.9D-01, 1.7D-02, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.668065D-02 + MO Center= -2.4D-02, -3.8D-01, 3.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.724026 5 Li s 127 -2.731368 7 Li s - 133 2.064540 7 Li py 75 -2.028957 5 Li py - 76 -1.292958 5 Li pz 132 1.251139 7 Li px - 74 1.206178 5 Li px 134 -1.205076 7 Li pz - 130 0.924873 7 Li pz 70 -0.904502 5 Li px + 69 2.597108 5 Li s 127 -2.603835 7 Li s + 133 2.002708 7 Li py 75 -1.950288 5 Li py + 76 -1.258053 5 Li pz 132 1.210552 7 Li px + 74 1.175027 5 Li px 134 -1.165371 7 Li pz + 130 0.879175 7 Li pz 70 -0.859262 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.116635D-02 - MO Center= 3.3D-02, 6.5D-01, 3.6D-02, r^2= 9.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.005989D-02 + MO Center= 3.9D-02, 6.9D-01, 4.1D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -62.330852 6 Li s 14 60.825910 1 Li s - 15 8.178945 1 Li px 103 8.173085 6 Li px - 17 8.083765 1 Li pz 105 8.020886 6 Li pz - 104 -5.218497 6 Li py 16 4.403560 1 Li py - 132 2.833443 7 Li px 76 2.796121 5 Li pz + 102 -62.332508 6 Li s 14 60.727214 1 Li s + 15 8.147084 1 Li px 103 8.146165 6 Li px + 17 8.045503 1 Li pz 105 7.996997 6 Li pz + 104 -5.265953 6 Li py 16 4.433835 1 Li py + 132 2.864079 7 Li px 76 2.827418 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.469055D-02 - MO Center= -1.9D-05, 8.0D-01, 1.5D-02, r^2= 8.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.368978D-02 + MO Center= -5.8D-03, 7.3D-01, 3.8D-03, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.963525 7 Li s 73 26.724589 5 Li s - 75 -6.137366 5 Li py 133 6.147087 7 Li py - 17 4.305788 1 Li pz 15 -4.234610 1 Li px - 105 4.149609 6 Li pz 103 -4.126544 6 Li px - 134 2.897823 7 Li pz 74 -2.791499 5 Li px + 131 -26.823880 7 Li s 73 26.620877 5 Li s + 75 -6.132879 5 Li py 133 6.137090 7 Li py + 17 4.389591 1 Li pz 15 -4.300791 1 Li px + 105 4.096971 6 Li pz 103 -4.052135 6 Li px + 134 2.906091 7 Li pz 74 -2.812794 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.405117D-02 - MO Center= -8.3D-03, 5.7D-02, -2.7D-02, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.306356D-02 + MO Center= -6.7D-03, 8.3D-02, -1.5D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.030957 6 Li px 17 4.944483 1 Li pz - 105 -4.822383 6 Li pz 15 -4.565711 1 Li px - 76 -3.617161 5 Li pz 132 3.541546 7 Li px - 74 -3.435007 5 Li px 134 3.292276 7 Li pz - 13 -0.867565 1 Li pz 11 0.863025 1 Li px + 103 5.048341 6 Li px 105 -4.911870 6 Li pz + 17 4.825423 1 Li pz 15 -4.547588 1 Li px + 76 -3.615698 5 Li pz 132 3.616822 7 Li px + 74 -3.384685 5 Li px 134 3.258723 7 Li pz + 131 1.189264 7 Li s 73 -1.136677 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.390065D-02 - MO Center= 1.4D-02, -1.4D+00, 2.5D-02, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.268191D-02 + MO Center= 1.3D-01, -1.3D+00, 1.1D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.531873 6 Li s 14 -16.838860 1 Li s - 105 -5.597000 6 Li pz 103 -5.384383 6 Li px - 16 5.261656 1 Li py 15 -5.158132 1 Li px - 17 -4.812872 1 Li pz 104 -4.243912 6 Li py - 134 2.511703 7 Li pz 74 2.377629 5 Li px + 102 26.908014 6 Li s 14 -14.255829 1 Li s + 73 -6.492221 5 Li s 105 -6.079474 6 Li pz + 131 -6.050712 7 Li s 103 -5.977142 6 Li px + 16 5.734087 1 Li py 15 -4.892370 1 Li px + 17 -4.644140 1 Li pz 104 -3.124748 6 Li py - Vector 37 Occ=0.000000D+00 E=-2.328733D-02 - MO Center= 2.3D-01, 2.7D+00, -2.0D-01, r^2= 7.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.246453D-02 + MO Center= 2.3D-01, 2.5D+00, -3.9D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.428540 1 Li s 73 -28.266247 5 Li s - 131 -26.543436 7 Li s 102 25.850966 6 Li s - 104 5.227174 6 Li py 75 4.780445 5 Li py - 133 4.562451 7 Li py 16 4.534387 1 Li py - 76 -4.362033 5 Li pz 74 4.279041 5 Li px + 14 32.348777 1 Li s 73 -27.983454 5 Li s + 131 -25.470187 7 Li s 102 21.583867 6 Li s + 104 5.768153 6 Li py 75 4.720547 5 Li py + 76 -4.672990 5 Li pz 133 4.436475 7 Li py + 132 -4.138755 7 Li px 74 3.928339 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.293809D-02 - MO Center= -1.8D-01, 9.0D-01, 2.6D-01, r^2= 8.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.219068D-02 + MO Center= -2.9D-01, 1.0D+00, 3.7D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.347772 7 Li s 73 23.472790 5 Li s - 134 5.521812 7 Li pz 132 -5.277349 7 Li px - 74 -5.145495 5 Li px 76 5.066290 5 Li pz - 133 2.301823 7 Li py 69 2.162921 5 Li s - 127 -2.064353 7 Li s 75 -2.040079 5 Li py + 131 26.055283 7 Li s 73 -23.234243 5 Li s + 134 -5.632244 7 Li pz 132 5.386032 7 Li px + 74 5.116055 5 Li px 76 -5.029200 5 Li pz + 133 -2.418195 7 Li py 69 -2.117597 5 Li s + 75 1.994905 5 Li py 127 2.004474 7 Li s - Vector 39 Occ=0.000000D+00 E=-1.910731D-02 - MO Center= -6.9D-02, -1.6D+00, -7.4D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.817609D-02 + MO Center= -7.5D-02, -1.6D+00, -7.9D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.450241 6 Li s 73 -16.081003 5 Li s - 131 -16.071025 7 Li s 14 15.191502 1 Li s - 104 3.797320 6 Li py 16 3.459053 1 Li py - 33 2.506243 2 H s 53 2.503290 4 H s - 15 2.350211 1 Li px 103 -2.352475 6 Li px + 102 16.971544 6 Li s 73 -16.563845 5 Li s + 131 -16.535842 7 Li s 14 15.604961 1 Li s + 104 3.909582 6 Li py 16 3.529045 1 Li py + 33 2.496565 2 H s 53 2.492263 4 H s + 15 2.406704 1 Li px 103 -2.405465 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.422351D-02 - MO Center= -1.8D-02, -2.0D-01, -1.7D-02, r^2= 5.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.381198D-02 + MO Center= -1.8D-02, -2.0D-01, -1.8D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.157093 1 Li s 102 -68.104368 6 Li s - 10 14.231852 1 Li s 98 -14.042325 6 Li s - 15 9.166071 1 Li px 17 9.046230 1 Li pz - 103 8.844247 6 Li px 105 8.677899 6 Li pz - 104 -6.033867 6 Li py 16 5.583433 1 Li py + 14 68.422379 1 Li s 102 -67.315529 6 Li s + 10 14.241425 1 Li s 98 -14.053474 6 Li s + 15 8.999566 1 Li px 17 8.883199 1 Li pz + 103 8.665354 6 Li px 105 8.501372 6 Li pz + 104 -6.133781 6 Li py 16 5.708848 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.243166D-02 - MO Center= -4.6D-02, -2.0D+00, -6.3D-02, r^2= 4.4D+01 + Vector 41 Occ=0.000000D+00 E=-1.193545D-02 + MO Center= -4.9D-02, -2.1D+00, -6.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.018176 6 Li s 73 -11.246988 5 Li s - 131 -11.231596 7 Li s 14 9.861886 1 Li s - 69 -7.983106 5 Li s 127 -8.007318 7 Li s - 98 5.888817 6 Li s 10 4.969718 1 Li s - 100 3.443982 6 Li py 12 3.268380 1 Li py + 102 12.121002 6 Li s 73 -10.424103 5 Li s + 131 -10.400898 7 Li s 14 9.107593 1 Li s + 69 -8.013768 5 Li s 127 -8.037728 7 Li s + 98 5.918129 6 Li s 10 5.020600 1 Li s + 100 3.440089 6 Li py 12 3.269077 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.636138D-04 - MO Center= -1.0D-01, 7.9D-01, -1.1D-01, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 4.353969D-04 + MO Center= -1.2D-01, 8.1D-01, -1.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.887212 1 Li s 73 -5.258596 5 Li s - 131 -5.155984 7 Li s 102 3.891422 6 Li s - 10 3.124419 1 Li s 98 2.223676 6 Li s - 69 -1.855877 5 Li s 127 -1.852741 7 Li s - 71 1.427317 5 Li py 129 1.409543 7 Li py + 14 5.522799 1 Li s 73 -4.934068 5 Li s + 131 -4.819676 7 Li s 102 3.554304 6 Li s + 10 3.163658 1 Li s 98 2.201231 6 Li s + 69 -1.737402 5 Li s 127 -1.733556 7 Li s + 71 1.390936 5 Li py 11 1.382097 1 Li px - Vector 43 Occ=0.000000D+00 E= 1.398873D-03 - MO Center= 8.3D-03, -4.8D-01, 1.2D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.781400D-03 + MO Center= 7.5D-03, -4.9D-01, 1.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.159603 1 Li pz 15 1.132421 1 Li px - 105 1.106194 6 Li pz 103 -1.098806 6 Li px - 101 -0.992348 6 Li pz 11 -0.922370 1 Li px - 99 0.923400 6 Li px 13 0.881176 1 Li pz - 128 -0.641538 7 Li px 72 0.623337 5 Li pz + 17 -1.169298 1 Li pz 15 1.143573 1 Li px + 105 1.118626 6 Li pz 103 -1.109894 6 Li px + 101 -0.996557 6 Li pz 11 -0.925111 1 Li px + 99 0.922776 6 Li px 13 0.878429 1 Li pz + 128 -0.640354 7 Li px 72 0.621862 5 Li pz - Vector 44 Occ=0.000000D+00 E= 1.783601D-03 - MO Center= 1.5D-01, -3.5D-01, 1.4D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.206199D-03 + MO Center= 1.6D-01, -3.6D-01, 1.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.071777 1 Li s 102 -17.003695 6 Li s - 98 -9.636438 6 Li s 10 9.497273 1 Li s - 99 3.489026 6 Li px 11 3.407206 1 Li px - 101 3.418222 6 Li pz 13 3.387803 1 Li pz - 150 -3.297614 8 H s 43 3.106775 3 H s + 14 15.878426 1 Li s 102 -15.829639 6 Li s + 98 -9.567057 6 Li s 10 9.403995 1 Li s + 99 3.458841 6 Li px 101 3.387848 6 Li pz + 11 3.366150 1 Li px 13 3.349634 1 Li pz + 150 -3.316514 8 H s 43 3.117767 3 H s - Vector 45 Occ=0.000000D+00 E= 3.717965D-03 - MO Center= -3.0D-02, 2.8D-01, -2.2D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 4.076793D-03 + MO Center= -3.1D-02, 2.9D-01, -2.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.177595 5 Li s 131 -20.252833 7 Li s - 33 -3.664508 2 H s 53 3.668274 4 H s - 134 3.172659 7 Li pz 74 -3.121851 5 Li px - 76 3.098110 5 Li pz 132 -3.074991 7 Li px - 103 -1.639274 6 Li px 105 1.646311 6 Li pz + 73 19.868875 5 Li s 131 -19.944279 7 Li s + 33 -3.677003 2 H s 53 3.679448 4 H s + 134 3.127286 7 Li pz 74 -3.078334 5 Li px + 76 3.053588 5 Li pz 132 -3.031708 7 Li px + 103 -1.604484 6 Li px 105 1.612315 6 Li pz - Vector 46 Occ=0.000000D+00 E= 7.425542D-03 - MO Center= 5.5D-03, 4.3D-01, 3.9D-03, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 7.650341D-03 + MO Center= 6.0D-03, 4.4D-01, 3.8D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.823577 5 Li s 127 7.819262 7 Li s - 33 -3.205845 2 H s 53 -3.200474 4 H s - 71 -2.123300 5 Li py 129 -2.119693 7 Li py - 98 -1.870223 6 Li s 100 -1.636401 6 Li py - 10 -1.607340 1 Li s 12 -1.546585 1 Li py + 69 7.803804 5 Li s 127 7.800558 7 Li s + 33 -3.206558 2 H s 53 -3.203101 4 H s + 71 -2.136592 5 Li py 129 -2.133342 7 Li py + 98 -1.874423 6 Li s 100 -1.624728 6 Li py + 10 -1.607554 1 Li s 12 -1.533356 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.157621D-02 - MO Center= 1.6D-02, 9.5D-01, 2.3D-02, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.186103D-02 + MO Center= 1.6D-02, 9.5D-01, 2.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.303362 7 Li s 73 8.163304 5 Li s - 127 -3.886450 7 Li s 69 3.845294 5 Li s - 133 2.626463 7 Li py 75 -2.606724 5 Li py - 72 2.353383 5 Li pz 130 2.362006 7 Li pz - 70 -2.315488 5 Li px 128 -2.324219 7 Li px + 131 -7.995469 7 Li s 73 7.860572 5 Li s + 127 -3.882747 7 Li s 69 3.843284 5 Li s + 133 2.629961 7 Li py 75 -2.610050 5 Li py + 72 2.343910 5 Li pz 130 2.352615 7 Li pz + 70 -2.306357 5 Li px 128 -2.314855 7 Li px - Vector 48 Occ=0.000000D+00 E= 1.953988D-02 - MO Center= -2.2D-03, -3.0D-01, -1.2D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.989591D-02 + MO Center= -2.1D-03, -3.1D-01, -1.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.147539 1 Li s 102 21.758520 6 Li s - 131 -21.360412 7 Li s 73 -21.251396 5 Li s - 104 3.965371 6 Li py 16 3.870045 1 Li py - 98 -3.815548 6 Li s 10 -3.620433 1 Li s - 75 3.593516 5 Li py 133 3.578854 7 Li py + 14 22.311630 1 Li s 102 21.941425 6 Li s + 131 -21.538079 7 Li s 73 -21.423981 5 Li s + 104 3.994109 6 Li py 16 3.895409 1 Li py + 98 -3.817347 6 Li s 10 -3.624085 1 Li s + 75 3.628195 5 Li py 133 3.614495 7 Li py - Vector 49 Occ=0.000000D+00 E= 2.393468D-02 - MO Center= -3.5D-03, -4.0D-03, -7.8D-03, r^2= 4.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.410430D-02 + MO Center= -3.3D-03, 7.8D-03, -7.6D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.909863 5 Li s 131 -27.846834 7 Li s - 69 -5.206260 5 Li s 127 5.190388 7 Li s - 134 4.009343 7 Li pz 74 -3.935275 5 Li px - 76 3.864862 5 Li pz 132 -3.813254 7 Li px - 75 -3.664158 5 Li py 133 3.609257 7 Li py + 73 28.210790 5 Li s 131 -28.148353 7 Li s + 69 -5.195461 5 Li s 127 5.178488 7 Li s + 134 4.057201 7 Li pz 74 -3.982361 5 Li px + 76 3.911646 5 Li pz 132 -3.859464 7 Li px + 75 -3.690638 5 Li py 133 3.635221 7 Li py - Vector 50 Occ=0.000000D+00 E= 3.141614D-02 - MO Center= -3.4D-01, -1.7D-01, -3.4D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 3.154066D-02 + MO Center= -3.6D-01, -1.9D-01, -3.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.071504 1 Li s 102 -36.774307 6 Li s - 98 10.727380 6 Li s 15 5.017581 1 Li px - 17 4.946647 1 Li pz 10 -4.887432 1 Li s - 69 -4.530793 5 Li s 127 -4.550838 7 Li s - 150 4.327954 8 H s 103 4.204926 6 Li px + 14 33.024180 1 Li s 102 -31.189426 6 Li s + 98 10.037576 6 Li s 69 -5.378913 5 Li s + 127 -5.403255 7 Li s 150 4.549079 8 H s + 15 4.435497 1 Li px 17 4.370605 1 Li pz + 103 3.463711 6 Li px 105 3.392982 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.171499D-02 - MO Center= 3.8D-01, -2.5D-01, 3.8D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.183038D-02 + MO Center= 3.9D-01, -2.3D-01, 3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.644769 6 Li s 14 30.544991 1 Li s - 10 -10.145252 1 Li s 69 5.500486 5 Li s - 127 5.527321 7 Li s 43 -4.705172 3 H s - 103 4.338692 6 Li px 105 4.262892 6 Li pz - 15 3.476243 1 Li px 17 3.440105 1 Li pz + 102 -38.571013 6 Li s 14 36.512646 1 Li s + 10 -10.764757 1 Li s 103 5.007434 6 Li px + 105 4.918376 6 Li pz 98 4.848940 6 Li s + 69 4.711448 5 Li s 127 4.734988 7 Li s + 43 -4.454998 3 H s 15 4.262652 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.610164D-02 - MO Center= -3.7D-02, 2.2D-02, -4.2D-02, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.620496D-02 + MO Center= -3.8D-02, 2.5D-02, -4.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.444587 1 Li s 102 -33.987720 6 Li s - 98 7.243593 6 Li s 10 -6.850645 1 Li s - 15 5.176241 1 Li px 17 5.121523 1 Li pz - 103 5.059123 6 Li px 105 4.957709 6 Li pz - 43 4.846889 3 H s 150 -4.614543 8 H s + 14 34.404975 1 Li s 102 -33.937630 6 Li s + 98 7.207763 6 Li s 10 -6.808274 1 Li s + 15 5.181923 1 Li px 17 5.127229 1 Li pz + 103 5.063426 6 Li px 105 4.961956 6 Li pz + 43 4.849422 3 H s 150 -4.609337 8 H s - Vector 53 Occ=0.000000D+00 E= 4.526659D-02 - MO Center= -2.5D-02, -3.9D-01, -2.2D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.539515D-02 + MO Center= -2.5D-02, -3.8D-01, -2.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.683296 1 Li s 131 -17.826260 7 Li s - 73 -17.712113 5 Li s 102 17.504769 6 Li s - 127 13.242519 7 Li s 69 13.165362 5 Li s - 10 -9.878106 1 Li s 98 -9.728889 6 Li s - 43 -5.948320 3 H s 150 -5.496914 8 H s + 14 18.774723 1 Li s 131 -17.903132 7 Li s + 73 -17.787962 5 Li s 102 17.563099 6 Li s + 127 13.260070 7 Li s 69 13.183393 5 Li s + 10 -9.881746 1 Li s 98 -9.727477 6 Li s + 43 -5.957983 3 H s 150 -5.509645 8 H s - Vector 54 Occ=0.000000D+00 E= 4.741446D-02 - MO Center= 4.1D-02, -2.1D-02, 3.1D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 4.751951D-02 + MO Center= 1.1D-02, -1.5D-02, 1.7D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.504547 5 Li s 131 -8.436466 7 Li s - 69 -5.921359 5 Li s 127 5.783281 7 Li s - 71 2.603680 5 Li py 129 -2.576149 7 Li py - 75 -2.262226 5 Li py 133 2.245378 7 Li py - 53 1.785236 4 H s 33 -1.747201 2 H s + 73 8.648509 5 Li s 131 -8.584256 7 Li s + 69 -5.934574 5 Li s 127 5.798480 7 Li s + 71 2.610957 5 Li py 129 -2.583674 7 Li py + 75 -2.300217 5 Li py 133 2.283901 7 Li py + 53 1.786700 4 H s 33 -1.748840 2 H s - Vector 55 Occ=0.000000D+00 E= 4.747858D-02 - MO Center= -4.9D-02, 2.1D-01, -4.2D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 4.764173D-02 + MO Center= -1.8D-02, 2.2D-01, -1.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.193883 1 Li pz 15 2.152690 1 Li px - 105 2.062212 6 Li pz 103 -2.032552 6 Li px - 13 1.815762 1 Li pz 11 -1.803007 1 Li px - 101 -1.698390 6 Li pz 99 1.655717 6 Li px - 74 1.634034 5 Li px 134 -1.611738 7 Li pz + 17 -2.163766 1 Li pz 105 2.153757 6 Li pz + 15 2.120712 1 Li px 103 -2.123879 6 Li px + 13 1.774027 1 Li pz 11 -1.761669 1 Li px + 101 -1.751570 6 Li pz 99 1.707928 6 Li px + 132 -1.646883 7 Li px 74 1.627939 5 Li px - Vector 56 Occ=0.000000D+00 E= 5.598414D-02 + Vector 56 Occ=0.000000D+00 E= 5.615643D-02 MO Center= -2.5D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.217389 6 Li s 14 6.114644 1 Li s - 12 2.599555 1 Li py 100 -2.503424 6 Li py - 16 -2.235028 1 Li py 104 2.080129 6 Li py - 103 1.948294 6 Li px 105 1.937913 6 Li pz - 15 1.873424 1 Li px 17 1.825694 1 Li pz + 102 -6.233816 6 Li s 14 6.143164 1 Li s + 12 2.605030 1 Li py 100 -2.508853 6 Li py + 16 -2.271377 1 Li py 104 2.117161 6 Li py + 103 1.968519 6 Li px 105 1.958344 6 Li pz + 15 1.893917 1 Li px 17 1.845305 1 Li pz - Vector 57 Occ=0.000000D+00 E= 6.667978D-02 - MO Center= -2.7D-03, 1.7D-01, 1.2D-02, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.679518D-02 + MO Center= -2.6D-03, 1.8D-01, 1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.314485 1 Li s 73 -8.892559 5 Li s - 102 8.796979 6 Li s 131 -8.813336 7 Li s - 127 -5.623933 7 Li s 69 -5.589109 5 Li s - 33 5.452133 2 H s 53 5.426261 4 H s - 71 2.142183 5 Li py 129 2.150839 7 Li py + 14 9.410794 1 Li s 73 -8.983141 5 Li s + 102 8.879840 6 Li s 131 -8.902892 7 Li s + 127 -5.559510 7 Li s 69 -5.524718 5 Li s + 33 5.451261 2 H s 53 5.425164 4 H s + 71 2.142332 5 Li py 129 2.151230 7 Li py - Vector 58 Occ=0.000000D+00 E= 6.979154D-02 - MO Center= -8.3D-03, -8.2D-01, -1.6D-02, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 6.987865D-02 + MO Center= -8.3D-03, -8.2D-01, -1.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.373269 7 Li s 73 13.281086 5 Li s - 53 3.752986 4 H s 33 -3.715065 2 H s - 134 2.420850 7 Li pz 74 -2.364561 5 Li px - 76 2.330991 5 Li pz 132 -2.312715 7 Li px - 75 -1.636720 5 Li py 101 1.637218 6 Li pz + 131 -13.407778 7 Li s 73 13.314396 5 Li s + 53 3.753772 4 H s 33 -3.715585 2 H s + 134 2.431227 7 Li pz 74 -2.374575 5 Li px + 76 2.341164 5 Li pz 132 -2.322845 7 Li px + 75 -1.636541 5 Li py 101 1.640972 6 Li pz - Vector 59 Occ=0.000000D+00 E= 8.555619D-02 - MO Center= -1.1D-02, -1.6D-01, -7.1D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.566746D-02 + MO Center= -1.1D-02, -1.6D-01, -7.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.496627 1 Li s 102 -29.496127 6 Li s - 10 12.014842 1 Li s 98 -12.017585 6 Li s - 15 3.771282 1 Li px 11 3.731535 1 Li px - 17 3.721135 1 Li pz 13 3.685530 1 Li pz - 99 3.694027 6 Li px 103 3.695897 6 Li px + 14 29.500803 1 Li s 102 -29.499269 6 Li s + 10 12.032908 1 Li s 98 -12.035801 6 Li s + 15 3.767562 1 Li px 11 3.738050 1 Li px + 17 3.717484 1 Li pz 13 3.691922 1 Li pz + 99 3.700625 6 Li px 103 3.691615 6 Li px - Vector 60 Occ=0.000000D+00 E= 1.081510D-01 - MO Center= 9.2D-04, -1.3D-01, 1.0D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 1.082245D-01 + MO Center= 8.6D-04, -1.3D-01, 9.9D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.840096 5 Li s 127 7.858944 7 Li s - 98 -4.376167 6 Li s 10 -4.194959 1 Li s - 102 -3.821613 6 Li s 14 -3.522606 1 Li s - 73 3.427462 5 Li s 131 3.432576 7 Li s - 43 -2.805641 3 H s 150 -2.515840 8 H s + 69 7.855850 5 Li s 127 7.874744 7 Li s + 98 -4.384745 6 Li s 10 -4.203767 1 Li s + 102 -3.810512 6 Li s 14 -3.515437 1 Li s + 73 3.418169 5 Li s 131 3.423264 7 Li s + 43 -2.811785 3 H s 150 -2.521512 8 H s - Vector 61 Occ=0.000000D+00 E= 1.463314D-01 - MO Center= -1.6D-03, -4.1D-01, -6.1D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.463789D-01 + MO Center= -1.6D-03, -4.1D-01, -6.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.785320 6 Li s 10 2.670814 1 Li s - 102 2.120217 6 Li s 73 -2.046401 5 Li s - 131 -2.046082 7 Li s 14 1.959447 1 Li s - 100 1.396940 6 Li py 12 1.299271 1 Li py - 94 -1.181906 6 Li s 6 -1.168296 1 Li s + 98 2.787949 6 Li s 10 2.673305 1 Li s + 102 2.116193 6 Li s 73 -2.039918 5 Li s + 131 -2.039725 7 Li s 14 1.950751 1 Li s + 100 1.398118 6 Li py 12 1.300427 1 Li py + 94 -1.182743 6 Li s 6 -1.169202 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.473011D-01 + Vector 62 Occ=0.000000D+00 E= 1.473025D-01 MO Center= 1.1D-02, 6.1D-01, 9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.817597 5 Li dxy 142 -0.803705 7 Li dxy - 145 -0.802537 7 Li dyz 87 0.784556 5 Li dyz - 88 0.363569 5 Li dzz 141 -0.360390 7 Li dxx - 83 -0.327847 5 Li dxx 146 0.322154 7 Li dzz - 95 0.231035 6 Li px 97 -0.232101 6 Li pz + 84 0.817674 5 Li dxy 142 -0.803766 7 Li dxy + 145 -0.802421 7 Li dyz 87 0.784445 5 Li dyz + 88 0.363584 5 Li dzz 141 -0.360460 7 Li dxx + 83 -0.327916 5 Li dxx 146 0.322173 7 Li dzz + 95 0.231144 6 Li px 97 -0.231986 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.623673D-01 + Vector 63 Occ=0.000000D+00 E= 1.623712D-01 MO Center= 6.7D-03, 2.9D-01, -2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.972699 4 H s 33 1.958678 2 H s - 131 1.047946 7 Li s 73 -1.034522 5 Li s - 86 0.655516 5 Li dyy 144 -0.656351 7 Li dyy - 85 -0.594539 5 Li dxz 143 0.588620 7 Li dxz - 87 0.558541 5 Li dyz 142 -0.543201 7 Li dxy + 53 -1.971993 4 H s 33 1.957972 2 H s + 131 1.049051 7 Li s 73 -1.035624 5 Li s + 86 0.655549 5 Li dyy 144 -0.656387 7 Li dyy + 85 -0.594643 5 Li dxz 143 0.588721 7 Li dxz + 87 0.558489 5 Li dyz 142 -0.543151 7 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.716792D-01 + Vector 64 Occ=0.000000D+00 E= 1.716845D-01 MO Center= -2.9D-02, -2.8D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.614891 1 Li px 9 -0.614451 1 Li pz - 97 0.615945 6 Li pz 95 -0.597806 6 Li px - 28 0.525026 1 Li dyz 25 -0.514447 1 Li dxy - 88 0.481229 5 Li dzz 141 -0.482817 7 Li dxx - 83 -0.467744 5 Li dxx 146 0.468587 7 Li dzz + 7 0.615021 1 Li px 9 -0.614587 1 Li pz + 97 0.616075 6 Li pz 95 -0.597940 6 Li px + 28 0.525052 1 Li dyz 25 -0.514472 1 Li dxy + 88 0.481175 5 Li dzz 141 -0.482763 7 Li dxx + 83 -0.467694 5 Li dxx 146 0.468536 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.787354D-01 + Vector 65 Occ=0.000000D+00 E= 1.787405D-01 MO Center= -8.6D-02, -3.8D-01, -8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.960009 6 Li s 14 6.737871 1 Li s - 42 1.615459 3 H s 149 -1.532085 8 H s - 150 -1.454942 8 H s 43 1.311164 3 H s - 27 -0.874767 1 Li dyy 95 -0.856984 6 Li px - 97 -0.836883 6 Li pz 103 0.831172 6 Li px + 102 -6.961696 6 Li s 14 6.738237 1 Li s + 42 1.615434 3 H s 149 -1.532108 8 H s + 150 -1.454775 8 H s 43 1.310941 3 H s + 27 -0.874777 1 Li dyy 95 -0.855884 6 Li px + 97 -0.835804 6 Li pz 103 0.830585 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.857648D-01 + Vector 66 Occ=0.000000D+00 E= 1.857745D-01 MO Center= 2.4D-02, 6.7D-02, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.620918 2 H s 53 -1.614999 4 H s - 145 0.780548 7 Li dyz 84 -0.756665 5 Li dxy - 87 0.718450 5 Li dyz 142 -0.716207 7 Li dxy - 86 -0.546918 5 Li dyy 144 0.532162 7 Li dyy - 116 0.449834 6 Li dyz 113 -0.445491 6 Li dxy + 33 1.620714 2 H s 53 -1.614800 4 H s + 145 0.780731 7 Li dyz 84 -0.756848 5 Li dxy + 87 0.718640 5 Li dyz 142 -0.716395 7 Li dxy + 86 -0.546814 5 Li dyy 144 0.532049 7 Li dyy + 116 0.449764 6 Li dyz 113 -0.445422 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.907990D-01 + Vector 67 Occ=0.000000D+00 E= 1.908112D-01 MO Center= 6.8D-02, -2.7D-01, 7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.076566 6 Li s 10 3.051190 1 Li s - 32 -2.556001 2 H s 52 -2.548174 4 H s - 14 -2.083186 1 Li s 73 1.434725 5 Li s - 131 1.420034 7 Li s 43 -1.234729 3 H s - 125 -1.094832 7 Li py 150 -1.096367 8 H s + 98 3.079095 6 Li s 10 3.052903 1 Li s + 32 -2.556295 2 H s 52 -2.548472 4 H s + 14 -2.093256 1 Li s 73 1.444172 5 Li s + 131 1.429430 7 Li s 43 -1.235171 3 H s + 125 -1.094580 7 Li py 150 -1.096870 8 H s - Vector 68 Occ=0.000000D+00 E= 2.038129D-01 + Vector 68 Occ=0.000000D+00 E= 2.038189D-01 MO Center= -3.5D-04, -4.8D-01, -2.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.537564 5 Li s 127 4.527909 7 Li s - 10 -3.233067 1 Li s 98 -3.165269 6 Li s - 73 -1.937785 5 Li s 131 -1.942176 7 Li s - 14 1.925355 1 Li s 43 -1.858270 3 H s - 150 -1.730865 8 H s 102 1.716139 6 Li s + 69 4.538243 5 Li s 127 4.528645 7 Li s + 10 -3.233300 1 Li s 98 -3.165427 6 Li s + 73 -1.943168 5 Li s 131 -1.947507 7 Li s + 14 1.930195 1 Li s 43 -1.859167 3 H s + 150 -1.731698 8 H s 102 1.721786 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.116415D-01 + Vector 69 Occ=0.000000D+00 E= 2.116643D-01 MO Center= 1.4D-02, 6.8D-01, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.159087 5 Li s 127 -4.173072 7 Li s - 130 1.588710 7 Li pz 72 1.570544 5 Li pz - 70 -1.558121 5 Li px 128 -1.550695 7 Li px - 85 -1.503178 5 Li dxz 143 1.504956 7 Li dxz - 52 -1.363455 4 H s 32 1.341082 2 H s + 69 4.160617 5 Li s 127 -4.174573 7 Li s + 130 1.589466 7 Li pz 72 1.571317 5 Li pz + 70 -1.558865 5 Li px 128 -1.551456 7 Li px + 85 -1.503211 5 Li dxz 143 1.504985 7 Li dxz + 52 -1.363519 4 H s 32 1.341171 2 H s - Vector 70 Occ=0.000000D+00 E= 2.224881D-01 - MO Center= -1.4D-02, -6.1D-01, -1.6D-02, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.225147D-01 + MO Center= -1.4D-02, -6.0D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.306744 1 Li s 102 -15.294304 6 Li s - 7 -3.358879 1 Li px 95 -3.330387 6 Li px - 9 -3.311214 1 Li pz 97 -3.268645 6 Li pz - 6 -3.129514 1 Li s 94 3.127540 6 Li s - 15 1.808635 1 Li px 17 1.784790 1 Li pz + 14 15.305164 1 Li s 102 -15.292973 6 Li s + 7 -3.356649 1 Li px 95 -3.328154 6 Li px + 9 -3.309021 1 Li pz 97 -3.266448 6 Li pz + 6 -3.127718 1 Li s 94 3.125714 6 Li s + 15 1.807037 1 Li px 17 1.783237 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.298794D-01 + Vector 71 Occ=0.000000D+00 E= 2.298925D-01 MO Center= -2.1D-02, -7.0D-01, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.951023 1 Li dxx 29 -0.950803 1 Li dzz - 112 0.950467 6 Li dxx 117 -0.946861 6 Li dzz - 88 -0.392597 5 Li dzz 141 0.386931 7 Li dxx - 146 -0.387507 7 Li dzz 83 0.384615 5 Li dxx - 28 0.349341 1 Li dyz 25 -0.334120 1 Li dxy + 24 0.950993 1 Li dxx 29 -0.950763 1 Li dzz + 112 0.950414 6 Li dxx 117 -0.946817 6 Li dzz + 88 -0.392689 5 Li dzz 141 0.387031 7 Li dxx + 146 -0.387603 7 Li dzz 83 0.384714 5 Li dxx + 28 0.349336 1 Li dyz 25 -0.334116 1 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.341491D-01 + Vector 72 Occ=0.000000D+00 E= 2.341711D-01 MO Center= -1.5D-02, -7.2D-02, -9.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.454131 7 Li s 69 3.433036 5 Li s - 53 -1.877888 4 H s 33 -1.865765 2 H s - 10 -1.203399 1 Li s 32 -1.025194 2 H s - 98 -1.030072 6 Li s 52 -1.022510 4 H s - 26 -0.978601 1 Li dxz 114 -0.970217 6 Li dxz + 127 3.456115 7 Li s 69 3.434991 5 Li s + 53 -1.877864 4 H s 33 -1.865743 2 H s + 10 -1.204893 1 Li s 98 -1.031618 6 Li s + 32 -1.025025 2 H s 52 -1.022336 4 H s + 26 -0.978847 1 Li dxz 114 -0.970504 6 Li dxz - Vector 73 Occ=0.000000D+00 E= 2.540951D-01 + Vector 73 Occ=0.000000D+00 E= 2.541124D-01 MO Center= -5.0D-03, -1.6D-01, -3.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.283235 6 Li s 14 12.010047 1 Li s - 95 -2.365054 6 Li px 7 -2.325854 1 Li px - 97 -2.326034 6 Li pz 9 -2.290192 1 Li pz - 10 2.291151 1 Li s 98 -2.281517 6 Li s - 94 2.184303 6 Li s 6 -2.109771 1 Li s + 102 -12.287685 6 Li s 14 12.013611 1 Li s + 95 -2.365067 6 Li px 7 -2.325873 1 Li px + 97 -2.326046 6 Li pz 9 -2.290217 1 Li pz + 10 2.296615 1 Li s 98 -2.287033 6 Li s + 94 2.184804 6 Li s 6 -2.110312 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.860643D-01 - MO Center= -4.7D-02, 9.5D-01, 9.4D-02, r^2= 1.5D+01 + Vector 74 Occ=0.000000D+00 E= 2.861120D-01 + MO Center= -6.4D-02, 9.2D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.521369 1 Li s 131 -6.660013 7 Li s - 73 -5.369778 5 Li s 102 3.954094 6 Li s - 123 3.316424 7 Li s 65 2.961801 5 Li s - 126 -2.628260 7 Li pz 42 -2.531161 3 H s - 149 -2.466417 8 H s 66 -2.451652 5 Li px + 14 7.471180 1 Li s 131 -6.784581 7 Li s + 73 -5.158270 5 Li s 102 3.921921 6 Li s + 123 3.334771 7 Li s 65 2.887437 5 Li s + 126 -2.621623 7 Li pz 42 -2.508912 3 H s + 149 -2.445143 8 H s 124 2.429500 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.862728D-01 - MO Center= 5.5D-02, -5.9D-01, -8.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.862776D-01 + MO Center= 7.3D-02, -5.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.670670 5 Li s 52 4.302078 4 H s - 32 -3.902343 2 H s 131 -2.633988 7 Li s - 67 1.948629 5 Li py 65 -1.549019 5 Li s - 125 -1.334317 7 Li py 14 -1.310660 1 Li s - 69 -1.260599 5 Li s 144 1.095672 7 Li dyy + 73 4.917966 5 Li s 52 4.318852 4 H s + 32 -3.812771 2 H s 131 -2.325910 7 Li s + 67 2.016666 5 Li py 65 -1.682823 5 Li s + 14 -1.658652 1 Li s 69 -1.316346 5 Li s + 125 -1.237081 7 Li py 144 1.098444 7 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.906392D-01 + Vector 76 Occ=0.000000D+00 E= 2.906760D-01 MO Center= -2.3D-02, -3.0D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.883135 6 Li s 14 27.202084 1 Li s - 98 6.181110 6 Li s 10 -6.045407 1 Li s - 95 -4.625919 6 Li px 7 -4.577688 1 Li px - 97 -4.541323 6 Li pz 9 -4.508740 1 Li pz - 94 4.156257 6 Li s 6 -4.043598 1 Li s + 102 -27.920621 6 Li s 14 27.235229 1 Li s + 98 6.176332 6 Li s 10 -6.040458 1 Li s + 95 -4.627812 6 Li px 7 -4.579206 1 Li px + 97 -4.543216 6 Li pz 9 -4.510276 1 Li pz + 94 4.159513 6 Li s 6 -4.046023 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.049232D-01 + Vector 77 Occ=0.000000D+00 E= 3.049356D-01 MO Center= 7.4D-03, 4.0D-01, 3.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.417729 6 Li s 73 -2.195581 5 Li s - 131 -2.158541 7 Li s 33 2.112124 2 H s - 14 2.089649 1 Li s 53 2.097207 4 H s - 32 -1.392236 2 H s 52 -1.378464 4 H s - 98 -1.371768 6 Li s 145 1.329336 7 Li dyz + 102 2.423164 6 Li s 73 -2.200115 5 Li s + 131 -2.163101 7 Li s 33 2.112110 2 H s + 14 2.093426 1 Li s 53 2.097194 4 H s + 32 -1.392761 2 H s 52 -1.378988 4 H s + 98 -1.371506 6 Li s 145 1.329834 7 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.207130D-01 - MO Center= -1.5D-02, 2.1D-01, -5.6D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.207366D-01 + MO Center= -1.5D-02, 2.0D-01, -5.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.814318 7 Li s 73 8.744029 5 Li s - 69 -3.641267 5 Li s 127 3.638832 7 Li s - 65 -2.926103 5 Li s 123 2.928070 7 Li s - 67 1.787988 5 Li py 125 -1.796885 7 Li py - 9 -1.410506 1 Li pz 97 -1.398596 6 Li pz + 131 -8.819193 7 Li s 73 8.748913 5 Li s + 69 -3.641763 5 Li s 127 3.639239 7 Li s + 65 -2.924452 5 Li s 123 2.926444 7 Li s + 67 1.787232 5 Li py 125 -1.796150 7 Li py + 9 -1.409673 1 Li pz 97 -1.397691 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.338634D-01 + Vector 79 Occ=0.000000D+00 E= 3.338835D-01 MO Center= 5.3D-02, 3.3D-01, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.807625 5 Li s 14 -1.545439 1 Li s - 94 -1.446713 6 Li s 6 -1.419053 1 Li s - 131 1.402377 7 Li s 102 -1.304117 6 Li s - 24 1.051404 1 Li dxx 69 -1.052972 5 Li s - 117 1.050449 6 Li dzz 29 1.039989 1 Li dzz + 73 1.809049 5 Li s 14 -1.546825 1 Li s + 94 -1.445411 6 Li s 6 -1.417779 1 Li s + 131 1.404547 7 Li s 102 -1.305663 6 Li s + 24 1.051067 1 Li dxx 69 -1.051496 5 Li s + 117 1.050099 6 Li dzz 29 1.039612 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.371557D-01 + Vector 80 Occ=0.000000D+00 E= 3.371896D-01 MO Center= -6.0D-02, 7.0D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.602634 7 Li s 73 7.503489 5 Li s - 65 -1.439204 5 Li s 123 1.445955 7 Li s - 76 1.287870 5 Li pz 134 1.294269 7 Li pz - 132 -1.278389 7 Li px 74 -1.259321 5 Li px - 125 -0.989043 7 Li py 129 0.979595 7 Li py + 131 -7.620550 7 Li s 73 7.521645 5 Li s + 65 -1.443363 5 Li s 123 1.450072 7 Li s + 76 1.291330 5 Li pz 134 1.297581 7 Li pz + 132 -1.281770 7 Li px 74 -1.262632 5 Li px + 125 -0.991056 7 Li py 129 0.980132 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.437770D-01 - MO Center= 5.9D-02, -5.7D-01, -9.7D-03, r^2= 1.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.437869D-01 + MO Center= 5.9D-02, -5.7D-01, -9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.422451 6 Li dyz 113 -1.334174 6 Li dxy - 25 1.309284 1 Li dxy 28 -1.257389 1 Li dyz - 87 -1.056501 5 Li dyz 142 1.036744 7 Li dxy - 84 -0.985692 5 Li dxy 145 0.940073 7 Li dyz - 9 -0.771877 1 Li pz 66 0.730269 5 Li px + 116 1.422609 6 Li dyz 113 -1.334373 6 Li dxy + 25 1.309446 1 Li dxy 28 -1.257591 1 Li dyz + 87 -1.056613 5 Li dyz 142 1.036881 7 Li dxy + 84 -0.985840 5 Li dxy 145 0.940219 7 Li dyz + 9 -0.772271 1 Li pz 66 0.730588 5 Li px - Vector 82 Occ=0.000000D+00 E= 3.483520D-01 + Vector 82 Occ=0.000000D+00 E= 3.483634D-01 MO Center= -3.4D-02, 7.7D-02, 3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.394706 1 Li s 102 -9.229098 6 Li s - 98 -4.219907 6 Li s 10 4.118280 1 Li s - 96 -1.344832 6 Li py 8 1.335587 1 Li py - 15 1.325721 1 Li px 17 1.282386 1 Li pz - 103 1.270353 6 Li px 105 1.272516 6 Li pz + 14 9.403168 1 Li s 102 -9.237207 6 Li s + 98 -4.220750 6 Li s 10 4.119251 1 Li s + 96 -1.344938 6 Li py 8 1.335783 1 Li py + 15 1.326883 1 Li px 17 1.283480 1 Li pz + 103 1.271398 6 Li px 105 1.273594 6 Li pz - Vector 83 Occ=0.000000D+00 E= 3.561108D-01 + Vector 83 Occ=0.000000D+00 E= 3.561511D-01 MO Center= 1.6D-02, 6.2D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.207045 3 H s 149 3.182312 8 H s - 94 2.118067 6 Li s 6 2.046457 1 Li s - 14 -1.912649 1 Li s 150 -1.680081 8 H s - 43 -1.655538 3 H s 102 -1.546190 6 Li s - 69 1.502515 5 Li s 127 1.506867 7 Li s + 42 3.205739 3 H s 149 3.180999 8 H s + 94 2.120430 6 Li s 6 2.048860 1 Li s + 14 -1.921647 1 Li s 150 -1.681678 8 H s + 43 -1.657169 3 H s 102 -1.557684 6 Li s + 69 1.504829 5 Li s 127 1.509204 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.648261D-01 + Vector 84 Occ=0.000000D+00 E= 3.648582D-01 MO Center= -7.5D-03, -7.8D-01, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.278700 6 Li s 14 8.972698 1 Li s - 73 -8.706210 5 Li s 131 -8.735445 7 Li s - 10 -2.933157 1 Li s 98 -2.920776 6 Li s - 6 -2.486299 1 Li s 94 -2.468033 6 Li s - 67 -2.088894 5 Li py 125 -2.090443 7 Li py + 102 9.290572 6 Li s 14 8.985375 1 Li s + 73 -8.718557 5 Li s 131 -8.747729 7 Li s + 10 -2.933830 1 Li s 98 -2.921467 6 Li s + 6 -2.484867 1 Li s 94 -2.466582 6 Li s + 67 -2.090428 5 Li py 125 -2.091960 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.711105D-01 + Vector 85 Occ=0.000000D+00 E= 3.711325D-01 MO Center= -7.3D-03, 8.6D-02, 2.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.452531 5 Li s 131 -7.389741 7 Li s - 32 3.800266 2 H s 52 -3.795661 4 H s - 97 -1.644968 6 Li pz 9 -1.608694 1 Li pz - 95 1.612638 6 Li px 7 1.588983 1 Li px - 33 -1.459727 2 H s 53 1.452809 4 H s + 73 7.457628 5 Li s 131 -7.394895 7 Li s + 32 3.800109 2 H s 52 -3.795535 4 H s + 97 -1.644868 6 Li pz 9 -1.608576 1 Li pz + 95 1.612546 6 Li px 7 1.588866 1 Li px + 33 -1.460188 2 H s 53 1.453288 4 H s - Vector 86 Occ=0.000000D+00 E= 3.870428D-01 + Vector 86 Occ=0.000000D+00 E= 3.870631D-01 MO Center= 6.1D-02, 1.0D+00, 3.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.420509 5 Li px 68 1.388279 5 Li pz - 124 -1.382187 7 Li px 126 -1.364838 7 Li pz - 97 1.040072 6 Li pz 95 -1.013271 6 Li px - 7 0.982571 1 Li px 9 -0.986026 1 Li pz - 70 -0.847193 5 Li px 72 -0.829152 5 Li pz + 66 1.420635 5 Li px 68 1.388347 5 Li pz + 124 -1.382209 7 Li px 126 -1.364911 7 Li pz + 97 1.040010 6 Li pz 95 -1.013191 6 Li px + 7 0.982642 1 Li px 9 -0.986074 1 Li pz + 70 -0.847678 5 Li px 72 -0.829608 5 Li pz - Vector 87 Occ=0.000000D+00 E= 3.898569D-01 + Vector 87 Occ=0.000000D+00 E= 3.898733D-01 MO Center= -2.5D-02, -3.8D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.047418 2 H s 53 -2.047799 4 H s - 32 -1.874219 2 H s 52 1.876131 4 H s - 9 1.851186 1 Li pz 7 -1.832686 1 Li px - 67 -1.831433 5 Li py 125 1.826194 7 Li py - 97 1.803692 6 Li pz 95 -1.782146 6 Li px + 33 2.047900 2 H s 53 -2.048272 4 H s + 32 -1.874720 2 H s 52 1.876626 4 H s + 9 1.851473 1 Li pz 7 -1.832943 1 Li px + 67 -1.831519 5 Li py 125 1.826278 7 Li py + 97 1.804035 6 Li pz 95 -1.782463 6 Li px - Vector 88 Occ=0.000000D+00 E= 3.910114D-01 - MO Center= 6.7D-03, 3.1D-02, 5.5D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.910297D-01 + MO Center= 6.7D-03, 3.0D-02, 5.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.406617 1 Li s 102 -2.315830 6 Li s - 10 -1.542471 1 Li s 149 1.515134 8 H s - 42 -1.355748 3 H s 98 1.347539 6 Li s - 124 -1.193648 7 Li px 126 -1.159603 7 Li pz - 68 -1.148806 5 Li pz 66 -1.126939 5 Li px + 14 2.406944 1 Li s 102 -2.314967 6 Li s + 10 -1.544772 1 Li s 149 1.514628 8 H s + 42 -1.355278 3 H s 98 1.349634 6 Li s + 124 -1.193148 7 Li px 126 -1.159167 7 Li pz + 68 -1.148248 5 Li pz 66 -1.126458 5 Li px - Vector 89 Occ=0.000000D+00 E= 3.949744D-01 - MO Center= -3.2D-02, -1.7D+00, -2.9D-02, r^2= 8.4D+00 + Vector 89 Occ=0.000000D+00 E= 3.950025D-01 + MO Center= -3.2D-02, -1.6D+00, -2.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -4.761560 6 Li s 10 4.424956 1 Li s - 94 -2.396485 6 Li s 6 2.372085 1 Li s - 14 1.890329 1 Li s 102 -1.889245 6 Li s - 112 1.690529 6 Li dxx 117 1.695418 6 Li dzz - 115 1.678154 6 Li dyy 24 -1.642085 1 Li dxx + 98 -4.763859 6 Li s 10 4.426132 1 Li s + 94 -2.395466 6 Li s 6 2.370995 1 Li s + 14 1.896591 1 Li s 102 -1.895340 6 Li s + 112 1.690975 6 Li dxx 117 1.695856 6 Li dzz + 115 1.678426 6 Li dyy 24 -1.642401 1 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.006780D-01 + Vector 90 Occ=0.000000D+00 E= 4.006907D-01 MO Center= -3.8D-02, 3.1D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.644000 5 Li s 127 7.658235 7 Li s - 10 -4.260954 1 Li s 98 -3.837029 6 Li s - 43 -3.582838 3 H s 150 -3.498342 8 H s - 65 2.021186 5 Li s 123 2.020917 7 Li s - 42 1.948875 3 H s 149 1.880628 8 H s + 69 7.649228 5 Li s 127 7.663500 7 Li s + 10 -4.264492 1 Li s 98 -3.839263 6 Li s + 43 -3.585129 3 H s 150 -3.500647 8 H s + 65 2.021512 5 Li s 123 2.021265 7 Li s + 42 1.948227 3 H s 149 1.880126 8 H s - Vector 91 Occ=0.000000D+00 E= 4.125347D-01 + Vector 91 Occ=0.000000D+00 E= 4.125448D-01 MO Center= 9.0D-02, -3.1D-01, 8.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.665493 5 Li s 127 4.672287 7 Li s - 102 2.693843 6 Li s 150 -2.486185 8 H s - 10 -2.423541 1 Li s 96 -2.070599 6 Li py - 98 -2.071130 6 Li s 43 -2.029350 3 H s - 68 1.983577 5 Li pz 124 1.954609 7 Li px + 69 4.659504 5 Li s 127 4.666275 7 Li s + 102 2.693994 6 Li s 150 -2.483394 8 H s + 10 -2.419848 1 Li s 96 -2.071579 6 Li py + 98 -2.067344 6 Li s 43 -2.026229 3 H s + 68 1.984248 5 Li pz 124 1.955264 7 Li px - Vector 92 Occ=0.000000D+00 E= 4.217900D-01 - MO Center= -9.6D-02, 2.1D-04, -9.5D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.217970D-01 + MO Center= -9.6D-02, 6.4D-04, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.134096 1 Li s 102 -7.843118 6 Li s - 8 -2.651366 1 Li py 43 -2.642356 3 H s - 114 -2.266408 6 Li dxz 96 2.251570 6 Li py - 26 2.216398 1 Li dxz 150 2.043111 8 H s - 94 -1.870697 6 Li s 6 1.773789 1 Li s + 14 8.140302 1 Li s 102 -7.849315 6 Li s + 8 -2.651648 1 Li py 43 -2.642855 3 H s + 114 -2.265856 6 Li dxz 96 2.251627 6 Li py + 26 2.215883 1 Li dxz 150 2.043578 8 H s + 94 -1.870195 6 Li s 6 1.773312 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.435272D-01 - MO Center= 3.2D-02, -1.7D-01, 1.2D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.435302D-01 + MO Center= 3.2D-02, -1.5D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.277911 4 H s 33 3.243043 2 H s - 42 -2.913168 3 H s 102 2.688299 6 Li s - 150 -2.685830 8 H s 52 -2.341971 4 H s - 32 -2.315805 2 H s 7 2.286489 1 Li px - 9 2.239973 1 Li pz 149 2.197060 8 H s + 53 3.258238 4 H s 33 3.223551 2 H s + 42 -2.934842 3 H s 102 2.688437 6 Li s + 150 -2.701172 8 H s 52 -2.328193 4 H s + 7 2.298402 1 Li px 32 -2.302165 2 H s + 9 2.251438 1 Li pz 149 2.223400 8 H s - Vector 94 Occ=0.000000D+00 E= 4.437662D-01 - MO Center= -2.3D-03, 2.3D-01, -1.2D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.437688D-01 + MO Center= -2.7D-03, 2.1D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.390489 8 H s 43 3.278693 3 H s - 42 -2.894959 3 H s 53 -2.589001 4 H s - 33 -2.563216 2 H s 14 -2.510784 1 Li s - 95 2.510101 6 Li px 97 2.479210 6 Li pz - 26 2.032713 1 Li dxz 150 -1.969708 8 H s + 149 3.372876 8 H s 43 3.267668 3 H s + 42 -2.872570 3 H s 53 -2.614536 4 H s + 33 -2.588489 2 H s 14 -2.521555 1 Li s + 95 2.502632 6 Li px 97 2.471317 6 Li pz + 26 2.025280 1 Li dxz 112 -1.953278 6 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.481330D-01 + Vector 95 Occ=0.000000D+00 E= 4.481426D-01 MO Center= -2.7D-02, -9.5D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.421214 1 Li pz 95 -2.380269 6 Li px - 97 2.374810 6 Li pz 7 2.336774 1 Li px - 116 1.315059 6 Li dyz 113 -1.284378 6 Li dxy - 28 -1.230896 1 Li dyz 25 1.223219 1 Li dxy - 29 -1.080969 1 Li dzz 24 1.044923 1 Li dxx + 9 -2.421238 1 Li pz 95 -2.380243 6 Li px + 97 2.374913 6 Li pz 7 2.336922 1 Li px + 116 1.314955 6 Li dyz 113 -1.284265 6 Li dxy + 28 -1.230836 1 Li dyz 25 1.223163 1 Li dxy + 29 -1.080888 1 Li dzz 24 1.044914 1 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.563633D-01 + Vector 96 Occ=0.000000D+00 E= 4.563651D-01 MO Center= -2.7D-02, -9.4D-01, -6.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.661223 2 H s 53 -2.598031 4 H s - 67 1.962251 5 Li py 125 -1.921722 7 Li py - 126 -1.726337 7 Li pz 66 1.698001 5 Li px - 146 1.702164 7 Li dzz 83 -1.691699 5 Li dxx - 97 -1.689457 6 Li pz 88 -1.677069 5 Li dzz + 33 2.661139 2 H s 53 -2.597922 4 H s + 67 1.962482 5 Li py 125 -1.921955 7 Li py + 126 -1.726401 7 Li pz 66 1.698065 5 Li px + 146 1.702186 7 Li dzz 83 -1.691723 5 Li dxx + 97 -1.689666 6 Li pz 88 -1.677111 5 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.348124D-01 + Vector 97 Occ=0.000000D+00 E= 5.348220D-01 MO Center= -4.1D-02, 7.4D-01, -4.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.327084 6 Li s 68 -2.287121 5 Li pz - 96 2.287168 6 Li py 124 -2.256507 7 Li px - 126 2.197679 7 Li pz 66 2.156081 5 Li px - 69 -2.045831 5 Li s 127 -2.050189 7 Li s - 86 -2.007178 5 Li dyy 144 -1.991727 7 Li dyy + 102 -2.327938 6 Li s 68 -2.286959 5 Li pz + 96 2.287085 6 Li py 124 -2.256347 7 Li px + 126 2.197524 7 Li pz 66 2.155926 5 Li px + 69 -2.044978 5 Li s 127 -2.049320 7 Li s + 86 -2.007087 5 Li dyy 144 -1.991641 7 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.543984D-01 + MO Center= 6.2D-02, -8.2D-02, 6.1D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.344217 1 Li s 102 -12.160273 6 Li s + 7 -4.531526 1 Li px 9 -4.470752 1 Li pz + 95 -4.374590 6 Li px 97 -4.292784 6 Li pz + 24 -2.973390 1 Li dxx 29 -2.938360 1 Li dzz + 112 2.932914 6 Li dxx 117 2.887020 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.381079D-01 + MO Center= -3.1D-03, 1.1D-01, -1.1D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.020014 7 Li s 73 4.963974 5 Li s + 65 2.232851 5 Li s 123 -2.212963 7 Li s + 126 -2.149943 7 Li pz 66 2.079444 5 Li px + 67 2.072409 5 Li py 86 -2.065807 5 Li dyy + 125 -2.070205 7 Li py 144 2.066336 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.549856D-01 + MO Center= -6.6D-03, -3.5D-02, -8.7D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.341372 1 Li s 73 -6.067559 5 Li s + 131 -6.059408 7 Li s 102 5.869539 6 Li s + 126 -3.914960 7 Li pz 66 -3.851369 5 Li px + 68 3.849951 5 Li pz 124 3.789285 7 Li px + 96 -3.544093 6 Li py 8 -3.459484 1 Li py + + Vector 101 Occ=0.000000D+00 E= 7.109202D-01 + MO Center= 3.3D-02, 1.3D+00, 3.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.610388 2 H s 52 -1.612084 4 H s + 67 -1.036357 5 Li py 125 1.036740 7 Li py + 86 0.973818 5 Li dyy 144 -0.966362 7 Li dyy + 145 -0.844576 7 Li dyz 84 0.819490 5 Li dxy + 87 -0.783423 5 Li dyz 142 0.782743 7 Li dxy + + Vector 102 Occ=0.000000D+00 E= 7.608994D-01 + MO Center= 2.6D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 2.059131 7 Li pz 66 2.016215 5 Li px + 68 -1.979503 5 Li pz 124 -1.955289 7 Li px + 14 -1.573682 1 Li s 69 -1.573640 5 Li s + 127 -1.568354 7 Li s 131 1.392327 7 Li s + 73 1.379311 5 Li s 146 -1.372649 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.745239D-01 + MO Center= -2.4D-02, -1.0D+00, -1.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.880814 6 Li s 14 3.817549 1 Li s + 94 2.584847 6 Li s 6 -2.364198 1 Li s + 10 2.321499 1 Li s 98 -2.253710 6 Li s + 95 -1.239602 6 Li px 7 -1.199311 1 Li px + 97 -1.203635 6 Li pz 9 -1.184693 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.828805D-01 + MO Center= -1.6D-03, -8.8D-01, -4.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.093500 2 H s 52 -2.047548 4 H s + 65 -2.020869 5 Li s 123 1.983947 7 Li s + 97 -1.137671 6 Li pz 7 1.106198 1 Li px + 9 -1.100671 1 Li pz 95 1.080175 6 Li px + 24 1.001826 1 Li dxx 117 0.996863 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 7.985880D-01 + MO Center= -1.9D-02, -1.5D-02, 2.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.399921 1 Li s 94 2.255853 6 Li s + 42 2.048270 3 H s 149 1.994867 8 H s + 102 1.483138 6 Li s 112 -1.288022 6 Li dxx + 117 -1.248548 6 Li dzz 29 -1.237874 1 Li dzz + 24 -1.190077 1 Li dxx 125 -1.124656 7 Li py + + Vector 106 Occ=0.000000D+00 E= 7.988905D-01 + MO Center= -8.7D-03, -7.4D-01, -2.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.373168 6 Li pz 95 -1.352016 6 Li px + 9 -1.340449 1 Li pz 7 1.325758 1 Li px + 24 1.039081 1 Li dxx 29 -1.039225 1 Li dzz + 112 1.036503 6 Li dxx 117 -1.023765 6 Li dzz + 57 0.614247 4 H px 37 -0.610304 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.245449D-01 + MO Center= 2.5D-02, 1.1D+00, 2.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.680471 3 H pz 156 0.675698 8 H pz + 47 0.669350 3 H px 154 -0.664962 8 H px + 88 0.445119 5 Li dzz 141 -0.447302 7 Li dxx + 24 -0.394228 1 Li dxx 29 0.392787 1 Li dzz + 112 -0.372033 6 Li dxx 117 0.367940 6 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.429771D-01 + MO Center= -7.6D-03, -5.9D-01, -2.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.405536 1 Li s 94 2.368530 6 Li s + 33 0.854150 2 H s 53 0.852344 4 H s + 115 -0.854364 6 Li dyy 27 -0.844787 1 Li dyy + 42 0.825284 3 H s 149 0.828755 8 H s + 65 -0.804523 5 Li s 123 -0.785843 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.615612D-01 + MO Center= -8.3D-03, -4.3D-01, 3.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.146480 2 H s 52 -3.146895 4 H s + 131 1.641567 7 Li s 73 -1.631000 5 Li s + 123 -1.293389 7 Li s 65 1.272140 5 Li s + 125 1.158553 7 Li py 67 -1.149890 5 Li py + 38 0.741889 2 H py 58 -0.731504 4 H py + + Vector 110 Occ=0.000000D+00 E= 9.388214D-01 + MO Center= -9.7D-02, 6.8D-02, -9.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.759120 6 Li s 14 -2.433201 1 Li s + 123 2.357545 7 Li s 65 2.340648 5 Li s + 32 -2.084703 2 H s 52 -2.087255 4 H s + 42 -2.012809 3 H s 149 -1.198203 8 H s + 43 1.098131 3 H s 69 -0.993782 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.437928D-01 + MO Center= 1.3D-01, 9.9D-01, 1.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.383176 1 Li s 102 -11.428092 6 Li s + 95 -2.568811 6 Li px 97 -2.516623 6 Li pz + 7 -2.422831 1 Li px 9 -2.393934 1 Li pz + 149 -2.015028 8 H s 96 1.803372 6 Li py + 8 -1.543939 1 Li py 103 1.450142 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.109871D+00 + MO Center= 1.8D-02, 9.5D-01, 1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.517574 1 Li s 102 -3.517436 6 Li s + 6 2.259136 1 Li s 94 -2.246910 6 Li s + 149 -1.350462 8 H s 42 1.327965 3 H s + 10 1.246684 1 Li s 41 1.200983 3 H s + 148 -1.191998 8 H s 98 -1.128456 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.124128D+00 + MO Center= -1.8D-02, -5.8D-01, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.635521 6 Li s 6 2.617679 1 Li s + 65 -2.623944 5 Li s 123 -2.601845 7 Li s + 69 -2.304689 5 Li s 127 -2.290603 7 Li s + 10 1.581532 1 Li s 98 1.556330 6 Li s + 108 0.927015 6 Li dxz 20 0.902593 1 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.135664D+00 + MO Center= 4.0D-02, 6.6D-01, -2.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.921192 5 Li dxy 81 0.905402 5 Li dyz + 136 -0.892363 7 Li dxy 139 -0.879915 7 Li dyz + 84 -0.719664 5 Li dxy 87 -0.717196 5 Li dyz + 142 0.707509 7 Li dxy 145 0.687773 7 Li dyz + 9 -0.470438 1 Li pz 97 0.461892 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.139790D+00 + MO Center= -2.5D-02, 1.8D-01, 3.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.922314 6 Li s 10 2.859454 1 Li s + 102 -2.516871 6 Li s 14 2.465861 1 Li s + 94 -2.126401 6 Li s 6 2.037458 1 Li s + 136 0.838331 7 Li dxy 115 0.832851 6 Li dyy + 27 -0.826186 1 Li dyy 139 0.817770 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.148593D+00 + MO Center= -4.6D-03, 8.5D-02, -4.1D-04, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.430561 7 Li s 65 3.385923 5 Li s + 127 -1.926753 7 Li s 69 1.908813 5 Li s + 131 1.659793 7 Li s 73 -1.632651 5 Li s + 141 1.039231 7 Li dxx 83 -1.031030 5 Li dxx + 146 1.030940 7 Li dzz 88 -1.019663 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.158915D+00 + MO Center= 2.4D-03, -3.6D-02, -4.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.154385 1 Li s 73 -2.068133 5 Li s + 131 -2.051599 7 Li s 102 1.987412 6 Li s + 10 -1.548407 1 Li s 98 -1.528399 6 Li s + 6 -1.073657 1 Li s 65 1.075132 5 Li s + 94 -1.043345 6 Li s 123 1.040841 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.183881D+00 + MO Center= -4.4D-02, -5.5D-01, -8.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.517664 1 Li s 102 -1.477160 6 Li s + 21 -0.647197 1 Li dyy 109 0.600325 6 Li dyy + 6 0.491313 1 Li s 149 -0.474307 8 H s + 94 -0.460143 6 Li s 136 0.442775 7 Li dxy + 42 0.438825 3 H s 81 0.429008 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.187832D+00 + MO Center= -2.1D-02, -4.6D-01, -5.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.685526 1 Li dyz 28 0.674207 1 Li dyz + 19 0.655967 1 Li dxy 25 -0.648838 1 Li dxy + 113 0.614686 6 Li dxy 107 -0.609234 6 Li dxy + 116 -0.609602 6 Li dyz 110 0.596816 6 Li dyz + 9 0.558729 1 Li pz 7 -0.531754 1 Li px + + Vector 120 Occ=0.000000D+00 E= 1.193872D+00 + MO Center= 5.2D-02, 3.6D-01, -3.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.120579 5 Li s 127 3.133103 7 Li s + 43 -1.683224 3 H s 150 -1.671328 8 H s + 98 -1.460352 6 Li s 10 -1.397080 1 Li s + 123 1.097369 7 Li s 6 1.032639 1 Li s + 65 1.001272 5 Li s 143 -0.985426 7 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.201409D+00 + MO Center= -4.5D-02, 5.0D-01, 4.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.635335 5 Li s 123 -1.569966 7 Li s + 73 -1.251014 5 Li s 131 1.210042 7 Li s + 137 0.732212 7 Li dxz 97 0.695394 6 Li pz + 79 -0.681240 5 Li dxz 68 0.662434 5 Li pz + 95 -0.663231 6 Li px 67 -0.658677 5 Li py + + Vector 122 Occ=0.000000D+00 E= 1.206920D+00 + MO Center= 3.8D-02, -2.0D-01, 3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.509525 5 Li dxy 139 -0.501939 7 Li dyz + 106 0.491150 6 Li dxx 111 -0.493076 6 Li dzz + 18 0.474086 1 Li dxx 23 -0.470179 1 Li dzz + 82 0.367056 5 Li dzz 135 -0.368862 7 Li dxx + 110 0.311557 6 Li dyz 107 -0.291951 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.224317D+00 + MO Center= 1.1D-02, -1.0D+00, 3.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.824096 1 Li s 94 -5.846663 6 Li s + 102 4.921681 6 Li s 14 -4.724463 1 Li s + 98 -2.239268 6 Li s 10 2.211229 1 Li s + 26 1.877557 1 Li dxz 95 1.882782 6 Li px + 114 -1.882641 6 Li dxz 97 1.867715 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.228689D+00 + MO Center= -1.0D-02, -3.3D-01, -1.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.794774 1 Li dyz 107 -0.792114 6 Li dxy + 110 0.794337 6 Li dyz 113 0.788824 6 Li dxy + 28 0.779243 1 Li dyz 116 -0.782216 6 Li dyz + 19 0.772078 1 Li dxy 25 -0.754928 1 Li dxy + 9 0.637241 1 Li pz 95 0.611955 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.238528D+00 + MO Center= -9.9D-02, -2.4D-01, -9.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.873149 6 Li s 14 -4.784304 1 Li s + 96 -2.316161 6 Li py 65 2.084122 5 Li s + 123 2.091446 7 Li s 115 -1.812404 6 Li dyy + 95 1.693462 6 Li px 97 1.656126 6 Li pz + 131 -1.555000 7 Li s 73 -1.543119 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.241528D+00 + MO Center= 6.5D-02, -1.9D-01, 5.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.384684 1 Li s 102 -3.935569 6 Li s + 65 2.591801 5 Li s 123 2.593453 7 Li s + 8 -2.192504 1 Li py 7 -1.824525 1 Li px + 9 -1.808359 1 Li pz 131 -1.740195 7 Li s + 73 -1.731253 5 Li s 27 -1.568056 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.255201D+00 + MO Center= -1.6D-02, -5.6D-01, -1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.259269 4 H s 33 -1.232856 2 H s + 52 -1.143291 4 H s 32 1.125002 2 H s + 143 0.882479 7 Li dxz 85 -0.863857 5 Li dxz + 126 0.683261 7 Li pz 124 -0.661840 7 Li px + 68 0.653617 5 Li pz 66 -0.648612 5 Li px + + Vector 128 Occ=0.000000D+00 E= 1.282466D+00 + MO Center= 1.1D-01, -1.6D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.708455 1 Li s 73 -2.393264 5 Li s + 131 -2.268108 7 Li s 102 1.958925 6 Li s + 53 1.611291 4 H s 33 1.598217 2 H s + 10 -1.222540 1 Li s 98 -1.155782 6 Li s + 52 -1.001130 4 H s 32 -0.982151 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.286978D+00 + MO Center= -1.1D-01, 5.3D-01, 1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.190258 7 Li s 73 -0.872639 5 Li s + 125 0.816219 7 Li py 67 -0.761812 5 Li py + 137 -0.728453 7 Li dxz 79 0.680059 5 Li dxz + 138 -0.613938 7 Li dyy 143 0.609748 7 Li dxz + 126 0.552749 7 Li pz 127 -0.535986 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.373035D+00 + MO Center= 2.4D-03, 9.8D-01, 8.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.901495 1 Li s 102 -2.568795 6 Li s + 150 -1.880138 8 H s 43 1.636464 3 H s + 149 1.613347 8 H s 42 -1.514914 3 H s + 154 -1.382362 8 H px 47 -1.364412 3 H px + 41 -1.356659 3 H s 156 -1.359316 8 H pz + + Vector 131 Occ=0.000000D+00 E= 1.388034D+00 + MO Center= 4.5D-02, -3.8D-01, -2.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.322888 7 Li s 69 2.276181 5 Li s + 94 -2.161669 6 Li s 6 -2.043474 1 Li s + 102 1.729765 6 Li s 10 -1.669216 1 Li s + 98 -1.670244 6 Li s 43 -1.568027 3 H s + 131 -1.486970 7 Li s 73 -1.325322 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.394114D+00 + MO Center= -3.2D-02, -4.3D-01, 1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.438064 5 Li s 131 -2.349827 7 Li s + 65 -0.968327 5 Li s 123 0.960761 7 Li s + 53 0.777772 4 H s 33 -0.745586 2 H s + 69 -0.737875 5 Li s 139 -0.623184 7 Li dyz + 136 0.599121 7 Li dxy 85 0.583112 5 Li dxz + + Vector 133 Occ=0.000000D+00 E= 1.516365D+00 + MO Center= 9.3D-02, 1.0D+00, -6.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 17.861900 5 Li s 123 -17.015860 7 Li s + 86 -6.381590 5 Li dyy 83 -6.175083 5 Li dxx + 88 -6.156814 5 Li dzz 144 6.077491 7 Li dyy + 146 5.881364 7 Li dzz 141 5.842848 7 Li dxx + 61 -3.092723 5 Li s 77 -2.971997 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.518769D+00 + MO Center= -8.9D-02, 2.3D-01, 6.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.127263 7 Li s 65 13.093342 5 Li s + 6 11.341512 1 Li s 94 11.020419 6 Li s + 141 -5.109086 7 Li dxx 146 -5.125686 7 Li dzz + 144 -4.961360 7 Li dyy 83 -4.752363 5 Li dxx + 88 -4.764513 5 Li dzz 86 -4.592695 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.597511D+00 + MO Center= 5.2D-02, -5.1D-01, 5.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.900898 6 Li s 6 13.717365 1 Li s + 123 -9.471325 7 Li s 65 -9.401712 5 Li s + 115 -5.801319 6 Li dyy 112 -5.510569 6 Li dxx + 117 -5.505910 6 Li dzz 27 -5.286151 1 Li dyy + 24 -5.028261 1 Li dxx 29 -5.033389 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.608180D+00 + MO Center= -8.1D-02, -1.2D+00, -8.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.531484 1 Li s 94 -14.627967 6 Li s + 14 9.822110 1 Li s 102 -9.664049 6 Li s + 24 -6.712819 1 Li dxx 29 -6.688772 1 Li dzz + 112 6.335377 6 Li dxx 117 6.303981 6 Li dzz + 27 -6.027349 1 Li dyy 115 5.700789 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.313801D+00 + MO Center= -2.0D-02, -1.1D+00, -2.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.151250 2 H s 52 2.155430 4 H s + 33 -1.913485 2 H s 53 -1.915314 4 H s + 31 -1.866754 2 H s 51 -1.869078 4 H s + 14 -1.277076 1 Li s 102 -1.270995 6 Li s + 131 1.269161 7 Li s 73 1.262828 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.351762D+00 + MO Center= -2.4D-02, -1.1D+00, -2.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.126813 2 H s 52 -2.125458 4 H s + 31 -1.861218 2 H s 51 1.858910 4 H s + 33 -1.576101 2 H s 53 1.573720 4 H s + 73 1.252414 5 Li s 131 -1.257220 7 Li s + 30 1.151867 2 H s 50 -1.150360 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.423080D+00 + MO Center= 4.8D-02, 1.7D+00, 5.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.739187 8 H s 41 2.713574 3 H s + 42 -1.771976 3 H s 149 1.744567 8 H s + 150 -1.421853 8 H s 43 1.406663 3 H s + 94 1.312657 6 Li s 147 1.180215 8 H s + 6 -1.162813 1 Li s 40 -1.166345 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.548967D+00 + MO Center= 3.9D-02, 1.7D+00, 4.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.610082 5 Li s 127 2.613127 7 Li s + 43 -2.279393 3 H s 150 -2.170878 8 H s + 41 -1.942656 3 H s 148 -1.912998 8 H s + 42 1.787981 3 H s 149 1.753177 8 H s + 10 -1.432506 1 Li s 98 -1.413136 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.244932D+00 + MO Center= 4.3D-02, 1.7D+00, 5.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.874969 5 Li s 123 0.874893 7 Li s + 44 0.631897 3 H px 151 -0.627687 8 H px + 46 0.621628 3 H pz 153 -0.616796 8 H pz + 47 -0.459525 3 H px 154 0.458760 8 H px + 49 -0.451902 3 H pz 156 0.450939 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.743044D+00 + MO Center= 4.5D-02, 1.7D+00, 5.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.642749 8 H pz 46 -0.636987 3 H pz + 151 -0.632117 8 H px 44 0.626060 3 H px + 156 -0.528330 8 H pz 49 0.524032 3 H pz + 154 0.518938 8 H px 47 -0.515728 3 H px + 124 0.156010 7 Li px 68 -0.151394 5 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.748794D+00 + MO Center= 6.8D-03, 4.1D-01, 9.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.819533 6 Li s 10 0.802057 1 Li s + 102 0.700275 6 Li s 45 -0.673694 3 H py + 152 0.658462 8 H py 14 -0.630682 1 Li s + 48 0.559987 3 H py 155 -0.544192 8 H py + 42 -0.536093 3 H s 149 0.496038 8 H s + + Vector 144 Occ=0.000000D+00 E= 3.767145D+00 + MO Center= 6.3D-03, -1.9D-01, 1.9D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350627 1 Li s 94 1.339819 6 Li s + 32 -1.055366 2 H s 52 -1.057257 4 H s + 65 0.992575 5 Li s 123 0.992060 7 Li s + 69 -0.787343 5 Li s 127 -0.788109 7 Li s + 42 0.735670 3 H s 149 0.734571 8 H s + + Vector 145 Occ=0.000000D+00 E= 3.808107D+00 + MO Center= -1.7D-02, 1.1D-01, 2.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.985065 6 Li s 14 5.893899 1 Li s + 95 -1.294904 6 Li px 7 -1.285163 1 Li px + 9 -1.279685 1 Li pz 97 -1.255871 6 Li pz + 15 0.713314 1 Li px 17 0.701246 1 Li pz + 103 0.701795 6 Li px 105 0.691338 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.812723D+00 + MO Center= -2.6D-02, -1.1D+00, -2.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.594893 2 H s 52 -1.592375 4 H s + 35 -0.638114 2 H py 55 0.637796 4 H py + 38 0.523699 2 H py 58 -0.522948 4 H py + 33 -0.495959 2 H s 53 0.492909 4 H s + 56 0.471755 4 H pz 34 -0.464506 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.819935D+00 + MO Center= 2.5D-03, -1.1D+00, -4.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.648188 2 H px 54 -0.647566 4 H px + 56 -0.650031 4 H pz 36 0.623369 2 H pz + 97 0.552811 6 Li pz 7 0.530428 1 Li px + 95 -0.512293 6 Li px 9 -0.504704 1 Li pz + 37 -0.505749 2 H px 57 0.504868 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.850702D+00 + MO Center= 1.9D-01, -1.1D+00, -2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.850382 1 Li s 73 -0.812811 5 Li s + 67 -0.704570 5 Li py 55 0.686505 4 H py + 131 -0.627468 7 Li s 102 0.604037 6 Li s + 125 -0.593247 7 Li py 35 0.569156 2 H py + 58 -0.554435 4 H py 54 0.509764 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.851228D+00 + MO Center= -2.2D-01, -8.1D-01, 1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.058516 7 Li s 73 -0.920432 5 Li s + 35 -0.690644 2 H py 125 0.661482 7 Li py + 55 0.574482 4 H py 38 0.557603 2 H py + 9 0.539971 1 Li pz 67 -0.542044 5 Li py + 95 -0.521584 6 Li px 127 0.492812 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.912873D+00 + MO Center= 3.2D-02, 1.3D+00, 3.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.787424 5 Li s 123 -0.784595 7 Li s + 46 -0.596310 3 H pz 153 -0.591848 8 H pz + 44 0.586515 3 H px 151 0.582114 8 H px + 49 0.438855 3 H pz 156 0.433745 8 H pz + 47 -0.431572 3 H px 154 -0.426552 8 H px + + Vector 151 Occ=0.000000D+00 E= 3.957375D+00 + MO Center= 2.3D-02, 7.1D-01, 2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092201 3 H s 149 1.081144 8 H s + 32 0.925122 2 H s 52 0.928166 4 H s + 45 0.740583 3 H py 152 0.741359 8 H py + 65 -0.641263 5 Li s 123 -0.637300 7 Li s + 14 -0.576348 1 Li s 33 -0.572242 2 H s + + Vector 152 Occ=0.000000D+00 E= 4.327568D+00 + MO Center= 3.9D-02, 6.7D-01, 2.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.994898 5 Li s 123 2.980507 7 Li s + 94 -1.302550 6 Li s 60 -1.077154 5 Li s + 118 -1.072364 7 Li s 6 -1.062543 1 Li s + 61 0.888737 5 Li s 119 0.885182 7 Li s + 86 -0.707025 5 Li dyy 144 -0.703570 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337562D+00 + MO Center= -5.4D-02, -1.1D+00, -6.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.222875 1 Li s 94 -3.115707 6 Li s + 1 -1.175993 1 Li s 89 1.138406 6 Li s + 14 -1.090288 1 Li s 102 1.078249 6 Li s + 2 1.008089 1 Li s 90 -0.977370 6 Li s + 98 0.744926 6 Li s 10 -0.738208 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361475D+00 + MO Center= 1.1D-02, 9.8D-01, 2.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.891964 5 Li s 123 -2.899873 7 Li s + 60 -1.113827 5 Li s 118 1.116409 7 Li s + 61 0.918144 5 Li s 119 -0.920420 7 Li s + 73 0.811327 5 Li s 131 -0.812539 7 Li s + 88 -0.759930 5 Li dzz 141 0.759733 7 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404504D+00 + MO Center= -1.1D-02, -9.2D-01, -9.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.727915 6 Li s 6 2.695989 1 Li s + 89 -1.082102 6 Li s 1 -1.070656 1 Li s + 90 0.901125 6 Li s 2 0.890774 1 Li s + 106 -0.687157 6 Li dxx 111 -0.686628 6 Li dzz + 112 -0.686269 6 Li dxx 117 -0.687536 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.206141D+00 + MO Center= 4.4D-02, 1.7D+00, 5.2D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -1.101065 8 H s 42 1.092125 3 H s + 47 0.761089 3 H px 154 0.764545 8 H px + 156 0.751911 8 H pz 43 -0.746023 3 H s + 49 0.748041 3 H pz 150 0.724049 8 H s + 44 -0.669533 3 H px 151 -0.672379 8 H px alpha - beta orbital overlaps @@ -17687,27 +27776,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 18 19 25 - overlap 0.725 0.721 0.859 0.978 0.980 0.978 0.911 0.823 0.877 0.722 + overlap 0.725 0.721 0.859 0.978 0.980 0.977 0.909 0.821 0.879 0.724 alpha 21 22 23 24 25 26 27 28 29 30 beta 23 26 22 27 21 20 22 29 28 30 - overlap 0.856 0.668 0.695 0.888 0.708 0.894 0.599 0.840 0.926 0.938 + overlap 0.857 0.654 0.667 0.847 0.710 0.878 0.612 0.851 0.935 0.937 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 37 34 36 35 38 39 40 - overlap 0.978 0.849 0.979 0.875 0.845 0.971 0.983 0.854 0.864 0.942 + overlap 0.977 0.868 0.979 0.847 0.857 0.944 0.983 0.859 0.854 0.940 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 44 45 47 46 48 52 49 - overlap 0.953 0.975 0.957 0.945 0.988 0.971 0.840 0.843 0.849 0.960 + overlap 0.945 0.975 0.956 0.945 0.989 0.971 0.840 0.844 0.850 0.959 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 55 54 56 53 58 57 59 60 - overlap 0.700 0.540 0.982 0.971 0.802 0.919 0.965 0.985 0.949 0.972 + beta 50 51 55 54 56 53 58 57 59 60 + overlap 0.685 0.558 0.983 0.973 0.802 0.919 0.966 0.985 0.948 0.972 alpha 61 62 63 64 65 66 67 68 69 70 @@ -17717,17 +27806,17 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 70 72 73 74 75 76 77 78 79 82 - overlap 0.975 0.975 0.974 0.943 0.973 0.960 0.985 0.949 0.951 0.966 + overlap 0.975 0.975 0.974 0.935 0.964 0.960 0.985 0.949 0.951 0.966 alpha 81 82 83 84 85 86 87 88 89 90 beta 80 81 83 84 85 92 87 89 86 90 - overlap 0.962 0.996 0.747 0.739 0.997 0.566 0.995 0.898 0.994 0.814 + overlap 0.962 0.996 0.748 0.740 0.997 0.567 0.995 0.898 0.994 0.815 alpha 91 92 93 94 95 96 97 98 99 100 beta 88 91 92 93 95 96 97 98 99 100 - overlap 0.794 0.827 0.805 0.769 0.997 0.995 0.993 0.976 0.989 0.998 + overlap 0.794 0.828 0.805 0.764 0.997 0.995 0.993 0.976 0.989 0.998 alpha 101 102 103 104 105 106 107 108 109 110 @@ -17742,7 +27831,7 @@ task dft frequencies numerical alpha 121 122 123 124 125 126 127 128 129 130 beta 123 121 124 122 126 125 127 128 129 130 - overlap 0.881 0.961 0.984 0.876 0.745 0.649 0.978 0.973 0.959 0.990 + overlap 0.881 0.961 0.984 0.876 0.745 0.648 0.978 0.972 0.959 0.990 alpha 131 132 133 134 135 136 137 138 139 140 @@ -17767,13 +27856,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00484591 y = -0.11476235 z = -0.00586740 + x = -0.00484614 y = -0.11475718 z = -0.00586809 moments of inertia (a.u.) ------------------ - 315.868986475002 -1.314941990466 67.892870257148 - -1.314941990466 350.770497897439 -0.588161866435 - 67.892870257148 -0.588161866435 313.624243221475 + 315.865698383113 -1.314909649446 67.892235404194 + -1.314909649446 350.766126472233 -0.588245507129 + 67.892235404194 -0.588245507129 313.620871142059 Multipole analysis of the density --------------------------------- @@ -17782,20 +27871,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.005514 -0.005692 0.031904 -0.020698 - 1 0 1 0 0.575031 -0.626223 1.535535 -0.334282 - 1 0 0 1 0.003223 -0.008712 0.038255 -0.026321 + 1 1 0 0 0.005514 -0.005692 0.031905 -0.020700 + 1 0 1 0 0.575037 -0.626261 1.535524 -0.334226 + 1 0 0 1 0.003220 -0.008710 0.038258 -0.026328 - 2 2 0 0 -4.500856 -47.050186 -38.339850 80.889180 - 2 1 1 0 0.068609 -0.379119 -0.517861 0.965589 - 2 1 0 1 -3.869021 13.277776 17.085885 -34.232681 - 2 0 2 0 -8.424744 -46.300151 -38.778678 76.654085 - 2 0 1 1 0.013498 -0.265732 -0.390984 0.670214 - 2 0 0 2 -4.367130 -47.486217 -38.895038 82.014125 + 2 2 0 0 -4.500842 -47.049576 -38.339534 80.888267 + 2 1 1 0 0.068603 -0.379114 -0.517856 0.965572 + 2 1 0 1 -3.868828 13.277795 17.085792 -34.232415 + 2 0 2 0 -8.424798 -46.299881 -38.778458 76.653542 + 2 0 1 1 0.013500 -0.265753 -0.391003 0.670256 + 2 0 0 2 -4.367128 -47.485643 -38.894741 82.013255 Line search: - step= 1.00 grad=-4.4D-03 hess= 4.1D-04 energy= -29.678369 mode=restrict - new step= 4.00 predicted energy= -29.685240 + step= 1.00 grad=-4.4D-03 hess= 4.1D-04 energy= -29.678368 mode=restrict + new step= 4.00 predicted energy= -29.685241 -------- Step 4 @@ -17809,14 +27898,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12802323 -1.25425876 -1.11704998 - 2 h 1.0000 -1.15608984 -1.06842390 1.12683502 - 3 h 1.0000 -0.28372974 1.78653244 -0.27095492 - 4 h 1.0000 1.11168537 -1.05566244 -1.17725605 - 5 li 3.0000 1.60075255 0.95228265 -1.59842107 - 6 li 3.0000 1.08199067 -1.32661584 1.05758372 - 7 li 3.0000 -1.57702986 0.93367794 1.63052351 - 8 h 1.0000 0.37519058 1.74266002 0.37769925 + 1 li 3.0000 -1.12799832 -1.25422662 -1.11702775 + 2 h 1.0000 -1.15608960 -1.06842498 1.12683435 + 3 h 1.0000 -0.28373476 1.78650912 -0.27095976 + 4 h 1.0000 1.11168469 -1.05566579 -1.17725687 + 5 li 3.0000 1.60071878 0.95227609 -1.59838969 + 6 li 3.0000 1.08196941 -1.32657805 1.05756314 + 7 li 3.0000 -1.57699814 0.93367297 1.63049015 + 8 h 1.0000 0.37519444 1.74262935 0.37770591 Atomic Mass ----------- @@ -17825,13 +27914,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.8345070587 + Effective nuclear repulsion energy (a.u.) 18.8347990958 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0375549792 -1.2843256645 -0.0486947914 + -0.0375489389 -1.2841048919 -0.0486960308 NWChem DFT Module @@ -17865,9 +27954,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17891,7 +27980,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17903,1958 +27992,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 272.6 - Time prior to 1st pass: 272.6 + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6777891451 -4.85D+01 7.28D-03 7.23D-03 277.1 - 1.02D-03 4.30D-03 - d= 0,ls=0.0,diis 2 -29.6855749320 -7.79D-03 7.51D-03 8.25D-04 281.5 - 2.94D-04 4.26D-04 - d= 0,ls=0.0,diis 3 -29.6860181526 -4.43D-04 1.69D-03 2.89D-04 285.9 + d= 0,ls=0.0,diis 1 -29.6777882853 -4.85D+01 7.31D-03 7.23D-03 20.2 + 1.02D-03 4.29D-03 + d= 0,ls=0.0,diis 2 -29.6855740386 -7.79D-03 7.51D-03 8.25D-04 20.5 + 2.94D-04 4.27D-04 + d= 0,ls=0.0,diis 3 -29.6860175797 -4.44D-04 1.69D-03 2.90D-04 20.7 1.42D-04 1.27D-04 - d= 0,ls=0.0,diis 4 -29.6862871642 -2.69D-04 2.24D-04 4.51D-05 290.2 + d= 0,ls=0.0,diis 4 -29.6862869114 -2.69D-04 2.23D-04 4.51D-05 21.0 3.00D-05 7.91D-06 - d= 0,ls=0.0,diis 5 -29.6863043192 -1.72D-05 1.64D-04 2.39D-06 294.3 + d= 0,ls=0.0,diis 5 -29.6863040577 -1.71D-05 1.64D-04 2.39D-06 21.2 1.64D-05 2.28D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6863064990 -2.18D-06 7.81D-05 1.30D-06 298.8 + d= 0,ls=0.0,diis 6 -29.6863062417 -2.18D-06 7.81D-05 1.30D-06 21.4 8.26D-06 5.99D-07 - d= 0,ls=0.0,diis 7 -29.6863081519 -1.65D-06 4.06D-05 1.02D-07 303.2 - 4.19D-06 3.52D-08 - d= 0,ls=0.0,diis 8 -29.6863079670 1.85D-07 2.93D-05 1.92D-07 307.5 - 2.68D-06 1.12D-07 - d= 0,ls=0.0,diis 9 -29.6863082632 -2.96D-07 5.04D-06 4.08D-09 312.0 - 5.78D-07 2.47D-09 + d= 0,ls=0.0,diis 7 -29.6863078941 -1.65D-06 2.08D-05 1.02D-07 21.6 + 2.93D-06 3.53D-08 + d= 0,ls=0.0,diis 8 -29.6863079886 -9.45D-08 9.90D-06 1.29D-08 21.9 + 1.49D-06 1.26D-08 - Total DFT energy = -29.686308263215 - One electron energy = -76.263175859673 - Coulomb energy = 33.560551951636 - Exchange-Corr. energy = -5.818191413851 - Nuclear repulsion energy = 18.834507058673 + Total DFT energy = -29.686307988564 + One electron energy = -76.263695305902 + Coulomb energy = 33.560762157241 + Exchange-Corr. energy = -5.818173935740 + Nuclear repulsion energy = 18.834799095837 - Numeric. integr. density = 14.999998042312 + Numeric. integr. density = 14.999998043764 - Total iterative time = 39.4s + Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.792432D+00 + Vector 1 Occ=1.000000D+00 E=-1.792426D+00 MO Center= 1.6D+00, 9.5D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587538 5 Li s 61 0.433553 5 Li s + 65 0.107193 5 Li s 83 -0.042678 5 Li dxx + 86 -0.042694 5 Li dyy 88 -0.042749 5 Li dzz + 131 0.027674 7 Li s 73 -0.027369 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.792273D+00 + Vector 2 Occ=1.000000D+00 E=-1.792267D+00 MO Center= -1.6D+00, 9.3D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587531 7 Li s 119 0.433578 7 Li s + 123 0.107101 7 Li s 141 -0.042552 7 Li dxx + 144 -0.042635 7 Li dyy 146 -0.042650 7 Li dzz + 73 0.028964 5 Li s 131 -0.028670 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764154D+00 - MO Center= -9.2D-01, -1.3D+00, -9.1D-01, r^2= 9.7D-01 + Vector 3 Occ=1.000000D+00 E=-1.764149D+00 + MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.559045 1 Li s 2 0.410292 1 Li s - 89 0.182006 6 Li s + 1 0.556501 1 Li s 2 0.408439 1 Li s + 89 0.189631 6 Li s 90 0.140037 6 Li s + 6 0.109282 1 Li s 24 -0.045157 1 Li dxx + 29 -0.045113 1 Li dzz 27 -0.044515 1 Li dyy + 94 0.038086 6 Li s 102 -0.028975 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.763930D+00 - MO Center= 8.7D-01, -1.3D+00, 8.5D-01, r^2= 9.7D-01 + Vector 4 Occ=1.000000D+00 E=-1.763932D+00 + MO Center= 8.5D-01, -1.3D+00, 8.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.559178 6 Li s 90 0.409682 6 Li s - 1 -0.182370 1 Li s + 89 0.556638 6 Li s 90 0.407806 6 Li s + 1 -0.189993 1 Li s 2 -0.138348 1 Li s + 94 0.108827 6 Li s 112 -0.047753 6 Li dxx + 117 -0.047602 6 Li dzz 115 -0.045211 6 Li dyy + 6 -0.036186 1 Li s 98 0.028353 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.295768D-01 + Vector 5 Occ=1.000000D+00 E=-4.295826D-01 MO Center= 4.4D-02, 1.7D+00, 5.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.244177 3 H s 148 0.243663 8 H s - 40 0.164752 3 H s 147 0.164800 8 H s - 149 0.164072 8 H s 42 0.162672 3 H s + 41 0.244173 3 H s 148 0.243667 8 H s + 40 0.164751 3 H s 147 0.164801 8 H s + 149 0.164078 8 H s 42 0.162668 3 H s + 65 0.085583 5 Li s 123 0.085453 7 Li s + 69 0.054053 5 Li s 127 0.054079 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.820772D-01 + Vector 6 Occ=1.000000D+00 E=-2.820782D-01 MO Center= -1.6D-02, -8.8D-01, -2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.214287 2 H s 52 0.215066 4 H s - 6 0.212661 1 Li s 94 0.211872 6 Li s - 31 0.167609 2 H s 51 0.168206 4 H s + 32 0.214289 2 H s 52 0.215067 4 H s + 6 0.212657 1 Li s 94 0.211876 6 Li s + 31 0.167608 2 H s 51 0.168206 4 H s + 65 0.114761 5 Li s 123 0.114493 7 Li s + 30 0.110644 2 H s 50 0.111002 4 H s - Vector 7 Occ=1.000000D+00 E=-2.540609D-01 + Vector 7 Occ=1.000000D+00 E=-2.540621D-01 MO Center= -2.2D-02, -9.0D-01, -1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.247233 2 H s 52 -0.246637 4 H s - 31 0.188241 2 H s 51 -0.187761 4 H s - 65 -0.169639 5 Li s 123 0.170039 7 Li s + 32 0.247241 2 H s 52 -0.246644 4 H s + 31 0.188240 2 H s 51 -0.187760 4 H s + 65 -0.169629 5 Li s 123 0.170029 7 Li s + 30 0.122175 2 H s 50 -0.121847 4 H s + 9 0.068154 1 Li pz 97 0.068471 6 Li pz - Vector 8 Occ=1.000000D+00 E=-1.742148D-01 - MO Center= 8.9D-03, 7.4D-01, 1.1D-02, r^2= 8.3D+00 + Vector 8 Occ=1.000000D+00 E=-1.742186D-01 + MO Center= 9.0D-03, 7.4D-01, 1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.613107 1 Li s 102 -0.609784 6 Li s - 150 -0.533618 8 H s 43 0.527434 3 H s - 10 0.351111 1 Li s 98 -0.348903 6 Li s - 149 -0.261262 8 H s 42 0.259581 3 H s - 94 -0.154194 6 Li s 6 0.152232 1 Li s + 14 0.612061 1 Li s 102 -0.608778 6 Li s + 150 -0.533667 8 H s 43 0.527479 3 H s + 10 0.351005 1 Li s 98 -0.348890 6 Li s + 149 -0.261251 8 H s 42 0.259593 3 H s + 94 -0.154201 6 Li s 6 0.152237 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.470329D-01 + Vector 9 Occ=0.000000D+00 E=-1.470332D-01 MO Center= 1.1D-01, 1.5D+00, -1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.355783 1 Li s 98 0.326995 6 Li s - 65 0.191783 5 Li s 123 0.183321 7 Li s - 71 0.156329 5 Li py + 10 0.355960 1 Li s 98 0.327003 6 Li s + 65 0.191784 5 Li s 123 0.183323 7 Li s + 71 0.156402 5 Li py 129 0.149896 7 Li py + 12 0.142203 1 Li py 100 0.136595 6 Li py + 70 0.129687 5 Li px 130 0.129250 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.444287D-01 + Vector 10 Occ=0.000000D+00 E=-1.444286D-01 MO Center= -3.2D-02, 1.9D+00, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.362041 7 Li s 69 0.357810 5 Li s - 73 0.305515 5 Li s 131 -0.304139 7 Li s - 123 -0.250633 7 Li s 65 0.245156 5 Li s - 129 -0.176858 7 Li py 71 0.172458 5 Li py + 127 -0.361883 7 Li s 69 0.357660 5 Li s + 73 0.308974 5 Li s 131 -0.307676 7 Li s + 123 -0.250638 7 Li s 65 0.245161 5 Li s + 129 -0.176939 7 Li py 71 0.172538 5 Li py + 125 -0.125350 7 Li py 67 0.123347 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.210210D-01 + Vector 11 Occ=0.000000D+00 E=-1.210215D-01 MO Center= -5.9D-02, -2.1D-01, -5.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.091758 1 Li s 102 1.084924 6 Li s - 73 -1.020681 5 Li s 131 -1.023851 7 Li s - 98 0.597102 6 Li s 33 -0.579813 2 H s - 53 -0.580958 4 H s 10 0.569089 1 Li s - 16 0.214481 1 Li py 104 0.213685 6 Li py + 14 1.095073 1 Li s 102 1.088896 6 Li s + 73 -1.024090 5 Li s 131 -1.027496 7 Li s + 98 0.596626 6 Li s 33 -0.579643 2 H s + 53 -0.580782 4 H s 10 0.568474 1 Li s + 16 0.215128 1 Li py 104 0.214459 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.138892D-01 - MO Center= 2.5D-04, 3.6D-01, 3.8D-03, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.138893D-01 + MO Center= 2.6D-04, 3.6D-01, 3.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.230752 5 Li px 128 -0.227533 7 Li px - 130 -0.226393 7 Li pz 72 0.223950 5 Li pz - 66 0.199727 5 Li px 124 -0.198205 7 Li px - 68 0.194920 5 Li pz 126 -0.195757 7 Li pz + 70 0.230843 5 Li px 128 -0.227661 7 Li px + 130 -0.226478 7 Li pz 72 0.224072 5 Li pz + 66 0.199716 5 Li px 124 -0.198199 7 Li px + 68 0.194907 5 Li pz 126 -0.195739 7 Li pz + 97 -0.119349 6 Li pz 9 0.117304 1 Li pz - Vector 13 Occ=0.000000D+00 E=-1.133677D-01 - MO Center= -5.2D-02, -2.6D+00, -6.6D-02, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.133704D-01 + MO Center= -5.1D-02, -2.6D+00, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.415669 1 Li py 100 0.413744 6 Li py - 102 -0.378912 6 Li s 14 -0.368508 1 Li s - 73 0.199435 5 Li s 131 0.198562 7 Li s - 43 -0.194518 3 H s 150 -0.172091 8 H s + 12 0.415979 1 Li py 100 0.414201 6 Li py + 102 -0.383651 6 Li s 14 -0.372509 1 Li s + 73 0.203907 5 Li s 131 0.203108 7 Li s + 43 -0.194714 3 H s 150 -0.171887 8 H s + 8 0.114761 1 Li py 96 0.113526 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.096368D-01 - MO Center= 2.1D-02, -1.1D+00, 1.0D-02, r^2= 1.8D+01 + Vector 14 Occ=0.000000D+00 E=-1.096406D-01 + MO Center= 2.0D-02, -1.1D+00, 9.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.965752 6 Li s 14 1.928842 1 Li s - 150 0.996006 8 H s 43 -0.973223 3 H s - 149 0.351633 8 H s 42 -0.342501 3 H s - 98 -0.332645 6 Li s 10 0.317683 1 Li s - 94 -0.256347 6 Li s 6 0.254137 1 Li s + 102 -1.979564 6 Li s 14 1.942966 1 Li s + 150 0.995807 8 H s 43 -0.972951 3 H s + 149 0.351666 8 H s 42 -0.342519 3 H s + 98 -0.332352 6 Li s 10 0.317628 1 Li s + 94 -0.256374 6 Li s 6 0.254193 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.349324D-02 + Vector 15 Occ=0.000000D+00 E=-9.347761D-02 MO Center= 8.1D-02, 2.3D+00, 4.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.049058 7 Li s 73 -2.030409 5 Li s - 14 1.984831 1 Li s 102 1.945019 6 Li s - 53 -0.569838 4 H s 33 -0.564476 2 H s - 71 -0.456663 5 Li py 129 -0.456426 7 Li py - 72 -0.441230 5 Li pz 43 0.433722 3 H s + 131 -2.054643 7 Li s 73 -2.034964 5 Li s + 14 1.989308 1 Li s 102 1.950970 6 Li s + 53 -0.571117 4 H s 33 -0.565765 2 H s + 71 -0.457864 5 Li py 129 -0.457624 7 Li py + 72 -0.442701 5 Li pz 43 0.435920 3 H s - Vector 16 Occ=0.000000D+00 E=-9.057108D-02 - MO Center= -3.7D-02, -4.8D-01, 3.8D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.056042D-02 + MO Center= -3.7D-02, -4.8D-01, 4.0D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.770837 5 Li s 131 -1.742373 7 Li s - 69 -0.916348 5 Li s 127 0.918012 7 Li s - 72 -0.506008 5 Li pz 128 0.501764 7 Li px - 130 -0.499293 7 Li pz 70 0.487974 5 Li px - 75 -0.399712 5 Li py 133 0.394580 7 Li py + 73 1.803554 5 Li s 131 -1.774628 7 Li s + 69 -0.918141 5 Li s 127 0.919815 7 Li s + 72 -0.506400 5 Li pz 128 0.502150 7 Li px + 130 -0.499663 7 Li pz 70 0.488288 5 Li px + 75 -0.401783 5 Li py 133 0.396465 7 Li py - Vector 17 Occ=0.000000D+00 E=-8.011469D-02 - MO Center= 3.0D-02, 1.8D+00, 3.6D-02, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.009039D-02 + MO Center= 3.3D-02, 1.8D+00, 3.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.861620 6 Li s 14 5.780628 1 Li s - 98 2.010503 6 Li s 10 -1.970963 1 Li s - 15 0.821464 1 Li px 104 -0.820193 6 Li py - 17 0.813256 1 Li pz 103 0.799849 6 Li px - 105 0.782116 6 Li pz 16 0.742431 1 Li py + 102 -5.946175 6 Li s 14 5.859827 1 Li s + 98 2.012708 6 Li s 10 -1.972278 1 Li s + 15 0.829360 1 Li px 104 -0.831164 6 Li py + 17 0.820825 1 Li pz 103 0.807636 6 Li px + 105 0.789619 6 Li pz 16 0.751980 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.483868D-02 - MO Center= 1.7D-02, 1.0D+00, 1.5D-02, r^2= 4.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.480361D-02 + MO Center= 1.4D-02, 1.0D+00, 1.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.530310 5 Li s 131 2.512756 7 Li s - 14 -1.745813 1 Li s 102 -1.503112 6 Li s - 10 -1.223981 1 Li s 98 -1.219576 6 Li s - 127 -0.701316 7 Li s 69 -0.697630 5 Li s - 33 0.626829 2 H s 53 0.623994 4 H s + 73 2.555932 5 Li s 131 2.539108 7 Li s + 14 -1.768670 1 Li s 102 -1.529444 6 Li s + 10 -1.228515 1 Li s 98 -1.221500 6 Li s + 127 -0.710865 7 Li s 69 -0.706996 5 Li s + 33 0.630824 2 H s 53 0.627819 4 H s - Vector 19 Occ=0.000000D+00 E=-7.174775D-02 - MO Center= 2.1D-02, -4.3D-01, 1.1D-03, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.169264D-02 + MO Center= 2.1D-02, -4.5D-01, 1.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.115441 5 Li s 131 -1.097359 7 Li s - 33 1.055435 2 H s 53 -1.056620 4 H s - 69 0.920391 5 Li s 127 -0.907445 7 Li s - 130 0.734431 7 Li pz 70 -0.727467 5 Li px - 72 0.716588 5 Li pz 128 -0.700967 7 Li px + 73 1.068148 5 Li s 33 1.062664 2 H s + 53 -1.064052 4 H s 131 -1.050937 7 Li s + 69 0.922713 5 Li s 127 -0.909343 7 Li s + 130 0.738167 7 Li pz 70 -0.731293 5 Li px + 72 0.720235 5 Li pz 128 -0.704465 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.561864D-02 - MO Center= 2.0D-02, 2.9D+00, 2.1D-02, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.551367D-02 + MO Center= 2.4D-02, 2.9D+00, 2.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.118459 7 Li s 73 3.062283 5 Li s - 69 -1.412655 5 Li s 127 1.402887 7 Li s - 71 0.974604 5 Li py 129 -0.967380 7 Li py - 134 0.808762 7 Li pz 76 0.797212 5 Li pz - 74 -0.790437 5 Li px 132 -0.792764 7 Li px + 131 -3.328830 7 Li s 73 3.270754 5 Li s + 69 -1.440651 5 Li s 127 1.430238 7 Li s + 71 0.989900 5 Li py 129 -0.982376 7 Li py + 134 0.838282 7 Li pz 76 0.829439 5 Li pz + 132 -0.825347 7 Li px 74 -0.819473 5 Li px - Vector 21 Occ=0.000000D+00 E=-6.525653D-02 - MO Center= -6.0D-02, -2.7D+00, -7.2D-02, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.520174D-02 + MO Center= -6.0D-02, -2.6D+00, -7.3D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.051307 6 Li s 14 3.918664 1 Li s - 43 2.364572 3 H s 150 -2.366314 8 H s - 10 -0.948993 1 Li s 12 -0.922492 1 Li py - 100 0.923359 6 Li py 98 0.833400 6 Li s - 16 -0.687875 1 Li py 104 0.672985 6 Li py + 102 -4.266899 6 Li s 14 4.155066 1 Li s + 43 2.376385 3 H s 150 -2.378828 8 H s + 10 -0.942482 1 Li s 12 -0.927092 1 Li py + 100 0.928688 6 Li py 98 0.830551 6 Li s + 16 -0.664413 1 Li py 104 0.649053 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.261791D-02 - MO Center= -1.0D-01, -1.9D+00, -9.9D-02, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.251512D-02 + MO Center= -1.0D-01, -1.9D+00, -1.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.805731 5 Li s 131 -5.786511 7 Li s - 14 5.340159 1 Li s 102 5.269939 6 Li s - 69 -1.404255 5 Li s 127 -1.410908 7 Li s - 16 1.252369 1 Li py 10 1.161217 1 Li s - 98 1.137927 6 Li s 33 1.112142 2 H s + 73 -5.650023 5 Li s 131 -5.633612 7 Li s + 14 5.186179 1 Li s 102 5.116105 6 Li s + 127 -1.426921 7 Li s 69 -1.419806 5 Li s + 16 1.220752 1 Li py 10 1.156161 1 Li s + 33 1.133757 2 H s 53 1.129741 4 H s - Vector 23 Occ=0.000000D+00 E=-6.158320D-02 - MO Center= 2.8D-02, 9.6D-01, 2.8D-02, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.146436D-02 + MO Center= 2.4D-02, 9.2D-01, 2.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.907486 5 Li px 132 -0.911728 7 Li px - 76 0.901302 5 Li pz 134 -0.888103 7 Li pz - 13 -0.203974 1 Li pz 11 0.198105 1 Li px - 101 0.198089 6 Li pz 99 -0.196110 6 Li px - 124 0.175384 7 Li px 66 -0.172574 5 Li px + 74 0.890308 5 Li px 132 -0.889284 7 Li px + 76 0.879388 5 Li pz 134 -0.870757 7 Li pz + 13 -0.197889 1 Li pz 11 0.191498 1 Li px + 101 0.192212 6 Li pz 99 -0.190153 6 Li px + 124 0.176721 7 Li px 66 -0.173988 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.027060D-02 - MO Center= -2.5D-02, -1.5D+00, -1.3D-01, r^2= 4.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.020085D-02 + MO Center= -2.6D-02, -1.4D+00, -1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.079097 1 Li pz 103 -2.021420 6 Li px - 15 1.948409 1 Li px 105 1.956198 6 Li pz - 74 1.189693 5 Li px 76 1.164606 5 Li pz - 134 -1.085575 7 Li pz 132 -1.078745 7 Li px - 13 -0.856140 1 Li pz 99 -0.822133 6 Li px + 17 -2.055618 1 Li pz 103 -1.998287 6 Li px + 15 1.933076 1 Li px 105 1.937922 6 Li pz + 74 1.186555 5 Li px 76 1.154917 5 Li pz + 134 -1.084735 7 Li pz 132 -1.074443 7 Li px + 13 -0.862669 1 Li pz 99 -0.829421 6 Li px - Vector 25 Occ=0.000000D+00 E=-6.010369D-02 - MO Center= -4.0D-01, -1.2D-02, -3.0D-01, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-6.003222D-02 + MO Center= -3.3D-01, -1.7D-02, -2.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -2.238365 6 Li py 16 2.211731 1 Li py - 150 -1.617010 8 H s 43 1.552252 3 H s - 15 -1.230215 1 Li px 132 1.210432 7 Li px - 105 -1.176177 6 Li pz 76 1.085936 5 Li pz - 17 -1.014078 1 Li pz 103 -0.996656 6 Li px + 104 -2.225761 6 Li py 16 2.211137 1 Li py + 150 -1.641055 8 H s 43 1.570151 3 H s + 15 -1.179191 1 Li px 132 1.183939 7 Li px + 105 -1.152981 6 Li pz 76 1.062741 5 Li pz + 102 -1.027662 6 Li s 134 1.006530 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.924607D-02 - MO Center= 5.2D-01, 6.4D-01, 5.3D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.903575D-02 + MO Center= 4.3D-01, 1.2D-01, 4.4D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.123914 6 Li s 10 1.998392 1 Li s - 127 -1.280813 7 Li s 69 -1.274366 5 Li s - 102 -0.875969 6 Li s 53 -0.806652 4 H s - 33 -0.800799 2 H s 14 -0.784847 1 Li s - 131 0.769989 7 Li s 73 0.753951 5 Li s + 98 2.016501 6 Li s 102 -2.017400 6 Li s + 10 1.915056 1 Li s 14 -1.857940 1 Li s + 131 1.845555 7 Li s 73 1.830065 5 Li s + 69 -1.279073 5 Li s 127 -1.284779 7 Li s + 53 -0.754444 4 H s 33 -0.749257 2 H s - Vector 27 Occ=0.000000D+00 E=-5.869674D-02 - MO Center= -1.3D-01, -1.8D+00, -1.3D-01, r^2= 4.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.850485D-02 + MO Center= -1.1D-01, -1.2D+00, -9.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.794403 1 Li s 102 6.591187 6 Li s - 73 -6.486885 5 Li s 131 -6.449473 7 Li s - 75 1.513519 5 Li py 133 1.502291 7 Li py - 98 1.167999 6 Li s 10 1.127818 1 Li s - 134 1.119761 7 Li pz 74 1.097910 5 Li px + 14 6.727266 1 Li s 102 6.489213 6 Li s + 73 -6.405205 5 Li s 131 -6.368048 7 Li s + 75 1.516131 5 Li py 133 1.505098 7 Li py + 98 1.427490 6 Li s 10 1.384492 1 Li s + 134 1.142873 7 Li pz 74 1.120879 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.011151D-02 - MO Center= 3.3D-02, -6.3D-01, 4.0D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.996480D-02 + MO Center= 3.2D-02, -6.4D-01, 3.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.274479 5 Li s 131 -14.231294 7 Li s - 69 3.015253 5 Li s 127 -3.009579 7 Li s - 105 2.002110 6 Li pz 75 -1.964700 5 Li py - 103 -1.965885 6 Li px 133 1.951106 7 Li py - 17 1.895969 1 Li pz 15 -1.876163 1 Li px + 73 14.524907 5 Li s 131 -14.513146 7 Li s + 69 3.015405 5 Li s 127 -3.013377 7 Li s + 105 2.008596 6 Li pz 75 -1.984970 5 Li py + 103 -1.982491 6 Li px 133 1.975275 7 Li py + 17 1.906783 1 Li pz 15 -1.890339 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.817821D-02 - MO Center= -1.3D-02, -6.0D-01, -3.1D-02, r^2= 4.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.799331D-02 + MO Center= -1.4D-02, -5.8D-01, -3.0D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.268269 1 Li s 102 13.210676 6 Li s - 131 -12.845399 7 Li s 73 -12.648938 5 Li s - 104 3.350682 6 Li py 16 3.316038 1 Li py - 53 -2.347740 4 H s 33 -2.324365 2 H s - 98 2.331144 6 Li s 10 2.268491 1 Li s + 14 13.001773 1 Li s 102 12.855568 6 Li s + 131 -12.539232 7 Li s 73 -12.348284 5 Li s + 104 3.283071 6 Li py 16 3.256998 1 Li py + 98 2.373004 6 Li s 53 -2.358431 4 H s + 33 -2.337627 2 H s 10 2.313377 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.405266D-02 - MO Center= 1.8D-01, 6.5D-01, 1.0D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.371549D-02 + MO Center= 2.2D-01, 6.6D-01, 1.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.891963 6 Li s 131 -13.506580 7 Li s - 14 13.389253 1 Li s 73 -13.398936 5 Li s - 75 2.971387 5 Li py 133 2.950064 7 Li py - 104 2.592160 6 Li py 16 2.438081 1 Li py - 134 1.334619 7 Li pz 33 -1.315176 2 H s + 102 13.532548 6 Li s 14 13.227032 1 Li s + 131 -13.250424 7 Li s 73 -13.137775 5 Li s + 75 2.919398 5 Li py 133 2.897851 7 Li py + 104 2.538339 6 Li py 16 2.401515 1 Li py + 53 -1.356018 4 H s 33 -1.349207 2 H s - Vector 31 Occ=0.000000D+00 E=-4.353013D-02 - MO Center= -1.2D-01, -1.9D-01, -1.3D-01, r^2= 5.6D+01 + Vector 31 Occ=0.000000D+00 E=-4.329274D-02 + MO Center= -1.5D-01, -1.3D-01, -1.5D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.334139 1 Li s 150 -3.265810 8 H s - 43 3.128841 3 H s 102 -2.993439 6 Li s - 15 1.694177 1 Li px 17 1.675682 1 Li pz - 103 1.475075 6 Li px 105 1.445034 6 Li pz - 73 -1.145268 5 Li s 131 -1.141682 7 Li s + 14 4.478941 1 Li s 150 -3.251606 8 H s + 43 3.106630 3 H s 102 -1.683524 6 Li s + 15 1.554387 1 Li px 17 1.537264 1 Li pz + 73 -1.373760 5 Li s 131 -1.361945 7 Li s + 103 1.296592 6 Li px 105 1.269683 6 Li pz - Vector 32 Occ=0.000000D+00 E=-4.202545D-02 - MO Center= -5.9D-02, -7.4D-01, 1.9D-02, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-4.153180D-02 + MO Center= -6.5D-02, -7.9D-01, 2.1D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.545907 5 Li s 131 -12.410044 7 Li s - 76 2.937112 5 Li pz 134 2.947723 7 Li pz - 74 -2.912770 5 Li px 132 -2.882816 7 Li px - 33 0.868805 2 H s 53 -0.855185 4 H s - 15 -0.789821 1 Li px 17 0.790058 1 Li pz + 73 11.592550 5 Li s 131 -11.452813 7 Li s + 76 2.762017 5 Li pz 134 2.768458 7 Li pz + 74 -2.739969 5 Li px 132 -2.713811 7 Li px + 33 0.914612 2 H s 53 -0.896859 4 H s + 15 -0.715180 1 Li px 17 0.706826 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.411022D-02 - MO Center= 3.6D-02, 2.3D-01, 3.3D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.346163D-02 + MO Center= 3.4D-02, 1.9D-01, 3.1D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.497147 6 Li s 14 47.002577 1 Li s - 15 6.425051 1 Li px 17 6.342469 1 Li pz - 103 6.320127 6 Li px 105 6.200603 6 Li pz - 104 -5.254191 6 Li py 16 4.736575 1 Li py - 132 2.719687 7 Li px 76 2.682554 5 Li pz + 102 -45.570335 6 Li s 14 45.186080 1 Li s + 15 6.184492 1 Li px 17 6.096923 1 Li pz + 103 6.073085 6 Li px 105 5.949810 6 Li pz + 104 -5.080272 6 Li py 16 4.600270 1 Li py + 132 2.632351 7 Li px 74 2.600173 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.819679D-02 - MO Center= 1.1D-01, 3.3D+00, 1.8D-02, r^2= 9.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.727205D-02 + MO Center= -6.8D-02, -1.7D+00, -3.8D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.915197 5 Li s 131 -30.709800 7 Li s - 75 -6.128539 5 Li py 133 6.031360 7 Li py - 134 4.775922 7 Li pz 74 -4.720643 5 Li px - 76 4.521378 5 Li pz 132 -4.438151 7 Li px - 17 3.749260 1 Li pz 15 -3.686427 1 Li px + 102 -20.659421 6 Li s 14 19.327911 1 Li s + 103 5.263391 6 Li px 17 4.939886 1 Li pz + 105 4.769490 6 Li pz 15 4.694582 1 Li px + 16 -3.569750 1 Li py 104 3.023089 6 Li py + 74 -1.544614 5 Li px 76 -1.319626 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.757050D-02 - MO Center= -8.3D-02, -1.7D+00, -1.9D-02, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.718068D-02 + MO Center= 1.4D-01, -1.4D-01, 1.2D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.012313 6 Li s 14 -19.342925 1 Li s - 103 -5.557647 6 Li px 17 -5.152155 1 Li pz - 105 -4.722261 6 Li pz 15 -4.535625 1 Li px - 16 3.600069 1 Li py 104 -2.814103 6 Li py - 74 1.768802 5 Li px 131 -1.407846 7 Li s + 15 4.521077 1 Li px 131 4.297881 7 Li s + 73 -4.268142 5 Li s 17 -4.141617 1 Li pz + 105 3.587325 6 Li pz 134 -3.447964 7 Li pz + 74 3.332997 5 Li px 103 -3.070036 6 Li px + 132 -2.177808 7 Li px 76 1.993761 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.750602D-02 - MO Center= 4.7D-02, -2.2D-01, -1.4D-02, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.704341D-02 + MO Center= -9.5D-03, 3.1D+00, -7.4D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.409103 6 Li pz 15 4.229181 1 Li px - 17 -3.380030 1 Li pz 103 -3.383864 6 Li px - 132 -2.872238 7 Li px 134 -2.855283 7 Li pz - 74 2.603802 5 Li px 76 2.612467 5 Li pz - 102 -1.992774 6 Li s 14 1.776865 1 Li s + 73 30.259075 5 Li s 131 -30.175170 7 Li s + 75 -6.154022 5 Li py 133 6.082622 7 Li py + 76 4.672229 5 Li pz 132 -4.648054 7 Li px + 105 4.391738 6 Li pz 103 -4.212444 6 Li px + 134 4.160613 7 Li pz 74 -4.112283 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.680189D-02 - MO Center= 3.6D-02, 3.3D+00, 8.3D-02, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.572912D-02 + MO Center= 1.2D-01, 3.4D+00, -1.8D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.152443 1 Li s 131 -15.984531 7 Li s - 73 -15.585364 5 Li s 102 14.695628 6 Li s - 133 3.437997 7 Li py 75 3.331285 5 Li py - 127 3.108376 7 Li s 104 3.076604 6 Li py - 76 -3.054005 5 Li pz 69 3.021603 5 Li s + 14 15.928878 1 Li s 73 -15.550149 5 Li s + 131 -15.465642 7 Li s 102 15.364801 6 Li s + 133 3.405253 7 Li py 75 3.312352 5 Li py + 127 3.079704 7 Li s 76 -3.052266 5 Li pz + 74 2.953192 5 Li px 69 2.923406 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.574721D-02 - MO Center= -1.1D-01, -1.6D+00, -3.8D-02, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.532595D-02 + MO Center= -1.9D-01, -1.4D+00, 3.3D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.867754 7 Li s 73 3.588464 5 Li s - 132 -2.396924 7 Li px 76 2.372998 5 Li pz - 134 2.300668 7 Li pz 74 -2.204289 5 Li px - 69 2.175692 5 Li s 127 -2.053490 7 Li s - 17 -1.579945 1 Li pz 15 1.564721 1 Li px + 131 6.888207 7 Li s 73 -6.049973 5 Li s + 132 2.866242 7 Li px 134 -2.774073 7 Li pz + 76 -2.735397 5 Li pz 74 2.566012 5 Li px + 69 -2.150378 5 Li s 127 1.918916 7 Li s + 11 1.440389 1 Li px 13 -1.438620 1 Li pz - Vector 39 Occ=0.000000D+00 E=-2.340440D-02 - MO Center= -1.1D-01, -2.3D+00, -1.1D-01, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.283060D-02 + MO Center= -1.1D-01, -2.3D+00, -1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.421106 1 Li s 73 -21.346500 5 Li s - 131 -21.366277 7 Li s 102 20.624824 6 Li s - 104 4.849905 6 Li py 16 4.777450 1 Li py - 15 3.415814 1 Li px 17 3.372441 1 Li pz - 33 3.121941 2 H s 53 3.127051 4 H s + 14 23.267109 1 Li s 73 -21.999620 5 Li s + 131 -21.977435 7 Li s 102 21.055950 6 Li s + 104 4.937643 6 Li py 16 4.900521 1 Li py + 15 3.499127 1 Li px 17 3.452083 1 Li pz + 75 3.160392 5 Li py 33 3.094572 2 H s - Vector 40 Occ=0.000000D+00 E=-1.901857D-02 - MO Center= -3.9D-03, -6.7D-01, -7.5D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.871467D-02 + MO Center= 3.1D-03, -7.1D-01, -6.9D-04, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 64.562257 1 Li s 102 -64.527780 6 Li s - 10 10.868070 1 Li s 98 -10.768951 6 Li s - 15 9.120530 1 Li px 17 8.997836 1 Li pz - 103 8.985116 6 Li px 105 8.815954 6 Li pz - 104 -5.461741 6 Li py 16 4.815615 1 Li py + 14 65.789975 1 Li s 102 -66.003822 6 Li s + 10 10.888717 1 Li s 98 -10.772454 6 Li s + 15 9.307518 1 Li px 17 9.190841 1 Li pz + 103 9.202302 6 Li px 105 9.036999 6 Li pz + 104 -5.587844 6 Li py 16 4.874167 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.666989D-02 - MO Center= -2.6D-02, -3.0D+00, -5.0D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.641157D-02 + MO Center= -2.7D-02, -3.1D+00, -5.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.041759 6 Li s 73 -9.267127 5 Li s - 131 -9.276831 7 Li s 14 8.346492 1 Li s - 69 -5.613578 5 Li s 127 -5.623585 7 Li s - 98 4.550653 6 Li s 10 3.924479 1 Li s - 100 3.223845 6 Li py 12 3.034685 1 Li py + 102 10.570103 6 Li s 73 -8.744609 5 Li s + 131 -8.751709 7 Li s 14 7.763059 1 Li s + 69 -5.573752 5 Li s 127 -5.583772 7 Li s + 98 4.587398 6 Li s 10 3.952457 1 Li s + 100 3.214736 6 Li py 12 3.022864 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.301533D-03 - MO Center= -7.0D-03, -5.0D-02, -8.8D-03, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 2.396105D-03 + MO Center= -7.2D-03, -4.7D-02, -8.1D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.872782 5 Li pz 128 -0.869206 7 Li px - 70 0.742935 5 Li px 130 -0.746020 7 Li pz - 11 -0.717427 1 Li px 13 0.707092 1 Li pz - 101 -0.690915 6 Li pz 105 0.692342 6 Li pz - 99 0.685494 6 Li px 103 -0.688391 6 Li px + 128 -0.871127 7 Li px 72 0.862813 5 Li pz + 70 0.752709 5 Li px 130 -0.743693 7 Li pz + 11 -0.711779 1 Li px 13 0.709657 1 Li pz + 101 -0.697113 6 Li pz 105 0.689228 6 Li pz + 99 0.682768 6 Li px 103 -0.676930 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.361019D-03 + Vector 43 Occ=0.000000D+00 E= 2.515156D-03 MO Center= 8.4D-02, 7.6D-01, 3.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.794299 5 Li s 131 2.586088 7 Li s - 14 -2.085262 1 Li s 98 -2.061548 6 Li s - 102 -2.037183 6 Li s 10 -1.836466 1 Li s - 43 -1.462147 3 H s 150 -1.433997 8 H s - 70 -1.027202 5 Li px 72 1.000130 5 Li pz + 73 2.614225 5 Li s 131 2.419186 7 Li s + 98 -2.053343 6 Li s 14 -1.938748 1 Li s + 10 -1.847568 1 Li s 102 -1.823716 6 Li s + 43 -1.491803 3 H s 150 -1.459265 8 H s + 70 -1.030032 5 Li px 72 1.012519 5 Li pz - Vector 44 Occ=0.000000D+00 E= 5.019875D-03 - MO Center= -2.2D-01, 4.9D-01, 2.7D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.175897D-03 + MO Center= -2.3D-01, 4.1D-01, 2.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.621086 7 Li s 73 11.830674 5 Li s - 133 2.618803 7 Li py 69 2.425657 5 Li s - 75 -2.360716 5 Li py 130 2.299382 7 Li pz - 33 -2.234183 2 H s 127 -2.232471 7 Li s - 128 -2.214219 7 Li px 70 -2.140005 5 Li px + 131 -13.152879 7 Li s 73 12.284990 5 Li s + 133 2.606593 7 Li py 33 -2.459103 2 H s + 75 -2.319660 5 Li py 130 2.243176 7 Li pz + 69 2.223121 5 Li s 128 -2.161888 7 Li px + 70 -2.075570 5 Li px 53 2.063419 4 H s - Vector 45 Occ=0.000000D+00 E= 5.259003D-03 - MO Center= 1.6D-01, 7.1D-01, -2.8D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 5.391969D-03 + MO Center= 1.7D-01, 7.2D-01, -2.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.000521 5 Li s 14 -3.914357 1 Li s - 150 -3.049195 8 H s 102 -2.992300 6 Li s - 131 2.928399 7 Li s 43 -2.643107 3 H s - 53 2.402133 4 H s 33 2.044054 2 H s - 129 1.934311 7 Li py 71 1.848463 5 Li py + 73 5.231085 5 Li s 14 -4.026043 1 Li s + 102 -3.022939 6 Li s 150 -3.023484 8 H s + 131 2.828468 7 Li s 43 -2.630228 3 H s + 53 2.455636 4 H s 33 2.017075 2 H s + 129 1.948365 7 Li py 71 1.843313 5 Li py - Vector 46 Occ=0.000000D+00 E= 5.783931D-03 - MO Center= -5.9D-03, 5.0D-01, -2.2D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 5.925707D-03 + MO Center= -2.6D-03, 5.8D-01, -3.1D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.601143 5 Li s 131 -9.601494 7 Li s - 33 -2.886578 2 H s 53 2.882342 4 H s - 69 -2.735756 5 Li s 127 2.746807 7 Li s - 76 2.002668 5 Li pz 134 2.009981 7 Li pz - 74 -1.982455 5 Li px 132 -1.973393 7 Li px + 73 8.672901 5 Li s 131 -8.669034 7 Li s + 127 2.903299 7 Li s 69 -2.887915 5 Li s + 33 -2.734515 2 H s 53 2.724531 4 H s + 76 1.940685 5 Li pz 134 1.941358 7 Li pz + 74 -1.915782 5 Li px 132 -1.909904 7 Li px - Vector 47 Occ=0.000000D+00 E= 6.985494D-03 - MO Center= 4.1D-02, -3.7D-01, 3.5D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 7.138886D-03 + MO Center= 4.3D-02, -3.8D-01, 3.7D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.503278 6 Li s 10 7.416939 1 Li s - 43 2.905024 3 H s 99 2.872383 6 Li px - 101 2.813461 6 Li pz 11 2.795134 1 Li px - 13 2.757841 1 Li pz 150 -2.376850 8 H s - 102 2.024909 6 Li s 100 -1.380497 6 Li py + 98 -7.447215 6 Li s 10 7.362010 1 Li s + 43 2.908162 3 H s 99 2.851541 6 Li px + 101 2.792827 6 Li pz 11 2.775470 1 Li px + 13 2.738085 1 Li pz 102 2.523935 6 Li s + 150 -2.404046 8 H s 14 -1.430379 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.968966D-02 + Vector 48 Occ=0.000000D+00 E= 1.975049D-02 MO Center= 2.3D-03, -1.0D-01, -3.9D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.361156 6 Li s 14 11.972460 1 Li s - 131 -11.308153 7 Li s 73 -11.227425 5 Li s - 69 -5.957745 5 Li s 127 -5.943466 7 Li s - 33 4.241777 2 H s 53 4.216068 4 H s - 150 3.111122 8 H s 43 3.027508 3 H s + 102 12.462563 6 Li s 14 12.043997 1 Li s + 131 -11.395889 7 Li s 73 -11.315251 5 Li s + 69 -5.969986 5 Li s 127 -5.954124 7 Li s + 33 4.243451 2 H s 53 4.216060 4 H s + 150 3.122382 8 H s 43 3.039931 3 H s - Vector 49 Occ=0.000000D+00 E= 2.784031D-02 + Vector 49 Occ=0.000000D+00 E= 2.790248D-02 MO Center= 1.6D-02, -3.3D-01, 1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.265194 5 Li s 131 -14.182618 7 Li s - 53 -3.930230 4 H s 33 3.882148 2 H s - 69 -3.758596 5 Li s 127 3.766603 7 Li s - 134 2.062503 7 Li pz 76 2.050686 5 Li pz - 74 -2.026251 5 Li px 132 -2.018672 7 Li px + 73 14.358732 5 Li s 131 -14.269925 7 Li s + 53 -3.928540 4 H s 33 3.879248 2 H s + 69 -3.746268 5 Li s 127 3.758605 7 Li s + 134 2.078313 7 Li pz 76 2.067091 5 Li pz + 74 -2.042460 5 Li px 132 -2.034400 7 Li px - Vector 50 Occ=0.000000D+00 E= 3.111388D-02 + Vector 50 Occ=0.000000D+00 E= 3.117181D-02 MO Center= 1.2D-01, 1.3D+00, 1.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.887749 6 Li s 150 -5.504771 8 H s - 98 -5.120252 6 Li s 43 4.708815 3 H s - 14 -3.566247 1 Li s 10 3.482139 1 Li s - 149 1.717857 8 H s 42 -1.671415 3 H s - 128 1.678467 7 Li px 72 1.666737 5 Li pz + 102 5.902328 6 Li s 150 -5.524783 8 H s + 98 -5.065660 6 Li s 43 4.729812 3 H s + 14 -3.551239 1 Li s 10 3.425220 1 Li s + 149 1.722261 8 H s 42 -1.676356 3 H s + 128 1.675656 7 Li px 72 1.663699 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.487067D-02 - MO Center= -6.8D-02, -6.7D-02, -5.8D-02, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.490586D-02 + MO Center= -6.8D-02, -6.9D-02, -5.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.319908 5 Li s 127 8.345572 7 Li s - 10 -6.979669 1 Li s 98 -5.607676 6 Li s - 14 5.206727 1 Li s 131 -4.760453 7 Li s - 73 -4.721616 5 Li s 43 -4.513018 3 H s - 33 3.626358 2 H s 53 3.612444 4 H s + 69 8.314046 5 Li s 127 8.339475 7 Li s + 10 -6.962798 1 Li s 98 -5.605232 6 Li s + 14 5.230546 1 Li s 131 -4.781963 7 Li s + 73 -4.744295 5 Li s 43 -4.513834 3 H s + 33 3.624405 2 H s 53 3.610724 4 H s - Vector 52 Occ=0.000000D+00 E= 3.659742D-02 - MO Center= -4.0D-02, -3.3D-01, -3.1D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.669668D-02 + MO Center= -4.0D-02, -3.3D-01, -3.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.197633 1 Li pz 15 2.164448 1 Li px - 105 2.168515 6 Li pz 103 -2.134556 6 Li px - 13 1.788522 1 Li pz 11 -1.778001 1 Li px - 101 -1.767187 6 Li pz 99 1.727162 6 Li px - 74 1.569200 5 Li px 134 -1.543285 7 Li pz + 17 -2.209504 1 Li pz 15 2.176404 1 Li px + 105 2.181041 6 Li pz 103 -2.146332 6 Li px + 13 1.789509 1 Li pz 11 -1.779123 1 Li px + 101 -1.768798 6 Li pz 99 1.728269 6 Li px + 74 1.578677 5 Li px 134 -1.552404 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.009612D-02 - MO Center= -2.2D-02, 1.6D-01, -1.3D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 4.015835D-02 + MO Center= -2.2D-02, 1.6D-01, -1.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.495080 1 Li s 102 -14.218507 6 Li s - 98 8.716499 6 Li s 10 -8.455259 1 Li s - 43 5.176276 3 H s 150 -5.048030 8 H s - 100 2.754733 6 Li py 12 -2.571644 1 Li py - 104 -2.465596 6 Li py 16 2.441444 1 Li py + 14 14.614826 1 Li s 102 -14.346383 6 Li s + 98 8.710591 6 Li s 10 -8.453770 1 Li s + 43 5.144406 3 H s 150 -5.019702 8 H s + 100 2.759753 6 Li py 12 -2.578713 1 Li py + 104 -2.493767 6 Li py 16 2.467297 1 Li py - Vector 54 Occ=0.000000D+00 E= 4.075457D-02 + Vector 54 Occ=0.000000D+00 E= 4.084914D-02 MO Center= -8.0D-03, -4.9D-01, -1.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.563490 5 Li s 131 -6.587758 7 Li s - 69 -4.907507 5 Li s 127 4.852622 7 Li s - 71 2.308899 5 Li py 129 -2.295715 7 Li py - 75 -2.094192 5 Li py 133 2.092837 7 Li py - 17 1.476804 1 Li pz 105 1.476686 6 Li pz + 73 6.674603 5 Li s 131 -6.698716 7 Li s + 69 -4.908504 5 Li s 127 4.854389 7 Li s + 71 2.309014 5 Li py 129 -2.295941 7 Li py + 75 -2.121968 5 Li py 133 2.120369 7 Li py + 17 1.497309 1 Li pz 105 1.497533 6 Li pz - Vector 55 Occ=0.000000D+00 E= 4.751831D-02 - MO Center= -5.2D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 4.762014D-02 + MO Center= -5.3D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.507658 1 Li s 102 -32.344122 6 Li s - 10 -7.630617 1 Li s 98 7.597779 6 Li s - 15 5.267452 1 Li px 103 5.222331 6 Li px - 17 5.185558 1 Li pz 105 5.135832 6 Li pz - 99 -1.641352 6 Li px 101 -1.620694 6 Li pz + 14 32.788184 1 Li s 102 -32.613678 6 Li s + 10 -7.653364 1 Li s 98 7.611581 6 Li s + 15 5.311224 1 Li px 103 5.264853 6 Li px + 17 5.230098 1 Li pz 105 5.178472 6 Li pz + 99 -1.643586 6 Li px 101 -1.623685 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.158970D-02 - MO Center= -2.3D-02, -1.2D+00, -3.2D-02, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.166869D-02 + MO Center= -2.2D-02, -1.2D+00, -3.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.772587 6 Li s 14 14.199481 1 Li s - 73 -14.101329 5 Li s 131 -14.072352 7 Li s - 69 9.334804 5 Li s 127 9.340109 7 Li s - 98 -7.311555 6 Li s 10 -7.270981 1 Li s - 43 -3.254841 3 H s 104 3.039700 6 Li py + 102 14.911591 6 Li s 14 14.269723 1 Li s + 73 -14.205326 5 Li s 131 -14.174863 7 Li s + 69 9.343772 5 Li s 127 9.349266 7 Li s + 98 -7.329822 6 Li s 10 -7.277436 1 Li s + 43 -3.258289 3 H s 104 3.063176 6 Li py - Vector 57 Occ=0.000000D+00 E= 6.030244D-02 - MO Center= -1.2D-02, -4.1D-02, -5.6D-03, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.042894D-02 + MO Center= -1.2D-02, -2.9D-02, -5.7D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.660538 5 Li s 131 -15.708227 7 Li s - 33 -4.352164 2 H s 53 4.337041 4 H s - 127 3.867820 7 Li s 69 -3.824918 5 Li s - 134 2.868299 7 Li pz 74 -2.809451 5 Li px - 76 2.765912 5 Li pz 132 -2.736052 7 Li px + 73 15.799020 5 Li s 131 -15.840817 7 Li s + 33 -4.354113 2 H s 53 4.339979 4 H s + 127 3.880473 7 Li s 69 -3.840750 5 Li s + 134 2.893084 7 Li pz 74 -2.833951 5 Li px + 76 2.791302 5 Li pz 132 -2.759818 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.921616D-02 - MO Center= -2.9D-03, 3.0D-01, 1.1D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.927262D-02 + MO Center= -2.7D-03, 3.1D-01, 1.4D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.034046 6 Li s 14 5.844155 1 Li s - 131 -5.860173 7 Li s 73 -5.774768 5 Li s - 53 4.796874 4 H s 33 4.764523 2 H s - 10 -1.965172 1 Li s 69 -1.928198 5 Li s - 127 -1.913242 7 Li s 98 -1.755775 6 Li s + 102 6.130035 6 Li s 14 5.934830 1 Li s + 131 -5.950045 7 Li s 73 -5.866772 5 Li s + 53 4.795863 4 H s 33 4.763906 2 H s + 10 -1.989432 1 Li s 69 -1.903800 5 Li s + 127 -1.889228 7 Li s 98 -1.782917 6 Li s - Vector 59 Occ=0.000000D+00 E= 8.049377D-02 - MO Center= 6.0D-02, -4.5D-01, 6.0D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 8.054455D-02 + MO Center= 5.7D-02, -4.6D-01, 5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.030168 1 Li s 102 -13.795656 6 Li s - 69 -5.434529 5 Li s 127 -5.450769 7 Li s - 10 4.966642 1 Li s 73 -3.809637 5 Li s - 131 -3.789950 7 Li s 15 3.016451 1 Li px - 17 2.978286 1 Li pz 150 2.854433 8 H s + 14 22.649182 1 Li s 102 -14.698634 6 Li s + 69 -5.278922 5 Li s 127 -5.293932 7 Li s + 10 5.044586 1 Li s 73 -3.674542 5 Li s + 131 -3.660340 7 Li s 15 3.093336 1 Li px + 17 3.054751 1 Li pz 150 2.839727 8 H s - Vector 60 Occ=0.000000D+00 E= 8.103369D-02 - MO Center= -6.4D-02, -4.5D-01, -6.3D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.108403D-02 + MO Center= -6.1D-02, -4.5D-01, -6.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.439528 6 Li s 14 -15.761935 1 Li s - 98 5.086392 6 Li s 69 -4.895131 5 Li s - 127 -4.911680 7 Li s 73 -3.559470 5 Li s - 131 -3.535778 7 Li s 103 -3.096985 6 Li px - 105 -3.036873 6 Li pz 43 2.971053 3 H s + 102 23.079183 6 Li s 14 -15.134726 1 Li s + 69 -5.084636 5 Li s 127 -5.102868 7 Li s + 98 5.011884 6 Li s 73 -3.686325 5 Li s + 131 -3.653898 7 Li s 103 -3.060607 6 Li px + 43 3.004275 3 H s 105 -3.002141 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.333505D-01 + Vector 61 Occ=0.000000D+00 E= 1.333529D-01 MO Center= 6.2D-03, 7.2D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.616809 5 Li dxy 145 -0.612968 7 Li dyz - 142 -0.578074 7 Li dxy 87 0.562153 5 Li dyz - 88 0.509156 5 Li dzz 141 -0.506222 7 Li dxx - 83 -0.480741 5 Li dxx 146 0.477615 7 Li dzz - 24 0.189195 1 Li dxx 29 -0.189670 1 Li dzz + 84 0.616825 5 Li dxy 145 -0.612981 7 Li dyz + 142 -0.578097 7 Li dxy 87 0.562176 5 Li dyz + 88 0.509153 5 Li dzz 141 -0.506218 7 Li dxx + 83 -0.480728 5 Li dxx 146 0.477601 7 Li dzz + 24 0.189203 1 Li dxx 29 -0.189677 1 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.384615D-01 + Vector 62 Occ=0.000000D+00 E= 1.385064D-01 MO Center= -9.0D-03, -4.2D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.568392 5 Li s 131 -2.576838 7 Li s - 102 2.555921 6 Li s 14 2.487857 1 Li s - 98 1.884196 6 Li s 10 1.800552 1 Li s - 100 1.238967 6 Li py 12 1.189665 1 Li py - 6 -1.100590 1 Li s 94 -1.090774 6 Li s + 73 -2.570683 5 Li s 131 -2.578758 7 Li s + 102 2.558087 6 Li s 14 2.489339 1 Li s + 98 1.883032 6 Li s 10 1.799226 1 Li s + 100 1.238125 6 Li py 12 1.188902 1 Li py + 6 -1.101226 1 Li s 94 -1.091322 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.558821D-01 - MO Center= -2.5D-02, -4.4D-01, -4.5D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.558869D-01 + MO Center= -2.4D-02, -4.4D-01, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.576439 1 Li dyz 25 0.567921 1 Li dxy - 116 0.553321 6 Li dyz 113 -0.541871 6 Li dxy - 87 0.533021 5 Li dyz 84 0.513398 5 Li dxy - 142 -0.515476 7 Li dxy 97 -0.484869 6 Li pz - 145 -0.478395 7 Li dyz 7 -0.461442 1 Li px + 28 -0.576229 1 Li dyz 25 0.567725 1 Li dxy + 116 0.553483 6 Li dyz 113 -0.542006 6 Li dxy + 87 0.533726 5 Li dyz 142 -0.516065 7 Li dxy + 84 0.512829 5 Li dxy 97 -0.485298 6 Li pz + 145 -0.477713 7 Li dyz 7 -0.461136 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.563563D-01 - MO Center= 5.3D-03, 3.4D-01, 9.0D-04, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.563581D-01 + MO Center= 5.3D-03, 3.4D-01, 8.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.154741 4 H s 33 2.136172 2 H s - 131 0.979240 7 Li s 73 -0.971987 5 Li s - 85 -0.765129 5 Li dxz 143 0.761026 7 Li dxz - 69 0.710894 5 Li s 127 -0.713909 7 Li s - 144 -0.556760 7 Li dyy 86 0.553964 5 Li dyy + 53 -2.154102 4 H s 33 2.135500 2 H s + 131 0.979708 7 Li s 73 -0.972555 5 Li s + 85 -0.765054 5 Li dxz 143 0.760983 7 Li dxz + 69 0.710749 5 Li s 127 -0.713781 7 Li s + 144 -0.556807 7 Li dyy 86 0.554011 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.568039D-01 + Vector 65 Occ=0.000000D+00 E= 1.568045D-01 MO Center= -3.8D-02, -6.4D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.208867 1 Li s 150 -2.201250 8 H s - 43 2.165404 3 H s 102 -2.140281 6 Li s - 98 1.432768 6 Li s 149 -1.117906 8 H s - 42 1.092655 3 H s 10 -1.078402 1 Li s - 27 -0.788984 1 Li dyy 115 0.746739 6 Li dyy + 14 2.220340 1 Li s 150 -2.201370 8 H s + 43 2.165349 3 H s 102 -2.152485 6 Li s + 98 1.432454 6 Li s 149 -1.117917 8 H s + 42 1.092584 3 H s 10 -1.078161 1 Li s + 27 -0.789010 1 Li dyy 115 0.746815 6 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.742345D-01 + Vector 66 Occ=0.000000D+00 E= 1.742406D-01 MO Center= 2.3D-02, -1.9D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.027546 2 H s 53 -2.028097 4 H s - 145 0.685232 7 Li dyz 84 -0.666883 5 Li dxy - 87 0.638309 5 Li dyz 142 -0.636339 7 Li dxy - 116 0.520532 6 Li dyz 113 -0.515656 6 Li dxy - 28 0.501403 1 Li dyz 25 -0.490598 1 Li dxy + 33 2.027082 2 H s 53 -2.027639 4 H s + 145 0.685324 7 Li dyz 84 -0.666975 5 Li dxy + 87 0.638377 5 Li dyz 142 -0.636407 7 Li dxy + 116 0.520535 6 Li dyz 113 -0.515658 6 Li dxy + 28 0.501387 1 Li dyz 25 -0.490585 1 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.943394D-01 + Vector 67 Occ=0.000000D+00 E= 1.943451D-01 MO Center= 3.4D-02, -9.0D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.590547 1 Li s 98 4.610156 6 Li s - 69 -4.378769 5 Li s 127 -4.333220 7 Li s - 32 -2.460607 2 H s 52 -2.448357 4 H s - 14 -1.922454 1 Li s 73 1.929976 5 Li s - 131 1.911093 7 Li s 102 -1.894046 6 Li s + 10 4.593006 1 Li s 98 4.612838 6 Li s + 69 -4.380272 5 Li s 127 -4.334770 7 Li s + 32 -2.460577 2 H s 52 -2.448354 4 H s + 14 -1.935180 1 Li s 73 1.944084 5 Li s + 131 1.924689 7 Li s 102 -1.909438 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.007657D-01 + Vector 68 Occ=0.000000D+00 E= 2.007728D-01 MO Center= 1.2D-03, -3.9D-01, -9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.234245 2 H s 43 1.234292 3 H s - 52 1.218194 4 H s 150 1.173499 8 H s - 127 -1.064706 7 Li s 69 -0.997988 5 Li s - 26 -0.979947 1 Li dxz 114 -0.975406 6 Li dxz - 65 -0.717691 5 Li s 123 -0.714003 7 Li s + 32 1.234828 2 H s 43 1.234386 3 H s + 52 1.218826 4 H s 150 1.173622 8 H s + 127 -1.064464 7 Li s 69 -0.997921 5 Li s + 26 -0.979789 1 Li dxz 114 -0.975283 6 Li dxz + 65 -0.717674 5 Li s 123 -0.713997 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.075298D-01 - MO Center= 5.0D-03, 8.0D-01, 2.6D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.075515D-01 + MO Center= 5.1D-03, 8.0D-01, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.327761 7 Li s 69 3.284035 5 Li s - 130 1.417666 7 Li pz 72 1.393798 5 Li pz - 143 1.398967 7 Li dxz 85 -1.391868 5 Li dxz - 70 -1.381559 5 Li px 128 -1.384509 7 Li px - 33 -1.201625 2 H s 53 1.203874 4 H s + 127 -3.329699 7 Li s 69 3.286025 5 Li s + 130 1.418195 7 Li pz 72 1.394339 5 Li pz + 143 1.399009 7 Li dxz 85 -1.391912 5 Li dxz + 70 -1.382096 5 Li px 128 -1.385028 7 Li px + 33 -1.200436 2 H s 53 1.202690 4 H s - Vector 70 Occ=0.000000D+00 E= 2.198934D-01 + Vector 70 Occ=0.000000D+00 E= 2.198980D-01 MO Center= -1.7D-02, -8.3D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.852139 6 Li dxx 117 -0.854297 6 Li dzz - 24 0.840940 1 Li dxx 29 -0.837915 1 Li dzz - 28 0.386892 1 Li dyz 25 -0.372463 1 Li dxy - 83 0.344509 5 Li dxx 146 -0.346035 7 Li dzz - 88 -0.337085 5 Li dzz 141 0.335499 7 Li dxx + 112 0.852166 6 Li dxx 117 -0.854319 6 Li dzz + 24 0.840951 1 Li dxx 29 -0.837922 1 Li dzz + 28 0.386865 1 Li dyz 25 -0.372441 1 Li dxy + 83 0.344538 5 Li dxx 146 -0.346092 7 Li dzz + 88 -0.337112 5 Li dzz 141 0.335500 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.216912D-01 + Vector 71 Occ=0.000000D+00 E= 2.216962D-01 MO Center= -1.8D-03, -3.5D-02, -7.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.569242 4 H s 33 2.551464 2 H s - 69 -2.436917 5 Li s 127 -2.431771 7 Li s - 102 1.461883 6 Li s 32 1.449367 2 H s - 52 1.452463 4 H s 150 1.055916 8 H s - 131 -0.980518 7 Li s 73 -0.969917 5 Li s + 53 2.569012 4 H s 33 2.551241 2 H s + 69 -2.438206 5 Li s 127 -2.433072 7 Li s + 102 1.458968 6 Li s 32 1.449085 2 H s + 52 1.452186 4 H s 150 1.056245 8 H s + 131 -0.976795 7 Li s 73 -0.966310 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.263710D-01 - MO Center= -1.7D-02, -4.5D-02, -1.7D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.263765D-01 + MO Center= -1.7D-02, -4.4D-02, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.937519 1 Li s 102 -3.617232 6 Li s - 10 -2.236118 1 Li s 98 2.088414 6 Li s - 43 1.545295 3 H s 150 -1.408672 8 H s - 7 -1.342440 1 Li px 9 -1.324587 1 Li pz - 95 -1.212564 6 Li px 97 -1.188900 6 Li pz + 14 3.942455 1 Li s 102 -3.622140 6 Li s + 10 -2.236446 1 Li s 98 2.088429 6 Li s + 43 1.545466 3 H s 150 -1.408682 8 H s + 7 -1.342551 1 Li px 9 -1.324693 1 Li pz + 95 -1.212535 6 Li px 97 -1.188870 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.474423D-01 + Vector 73 Occ=0.000000D+00 E= 2.474506D-01 MO Center= -2.1D-02, -4.9D-02, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.790381 1 Li s 102 -1.658964 6 Li s - 98 -1.608296 6 Li s 149 1.533218 8 H s - 42 -1.442465 3 H s 14 1.368103 1 Li s - 43 -1.119146 3 H s 150 1.041775 8 H s - 95 -1.002790 6 Li px 94 0.989356 6 Li s + 10 1.790535 1 Li s 102 -1.653548 6 Li s + 98 -1.608419 6 Li s 149 1.533141 8 H s + 42 -1.442471 3 H s 14 1.361604 1 Li s + 43 -1.119210 3 H s 150 1.041961 8 H s + 95 -1.003237 6 Li px 94 0.989678 6 Li s - Vector 74 Occ=0.000000D+00 E= 2.758255D-01 - MO Center= -1.1D-04, 2.2D-01, -1.4D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.758341D-01 + MO Center= -1.2D-04, 2.2D-01, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.614370 5 Li s 131 -2.601116 7 Li s - 14 2.575149 1 Li s 102 2.230992 6 Li s - 65 1.854164 5 Li s 123 1.848783 7 Li s - 42 -1.793212 3 H s 149 -1.674561 8 H s - 43 1.566102 3 H s 150 1.557612 8 H s + 73 -2.619633 5 Li s 131 -2.606242 7 Li s + 14 2.580697 1 Li s 102 2.235758 6 Li s + 65 1.854076 5 Li s 123 1.848746 7 Li s + 42 -1.793511 3 H s 149 -1.674990 8 H s + 43 1.565995 3 H s 150 1.557519 8 H s - Vector 75 Occ=0.000000D+00 E= 2.876952D-01 + Vector 75 Occ=0.000000D+00 E= 2.877061D-01 MO Center= -1.2D-02, -5.9D-01, -4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.925908 5 Li s 131 -3.926104 7 Li s - 127 3.025447 7 Li s 69 -2.983228 5 Li s - 52 2.483372 4 H s 32 -2.456311 2 H s - 123 1.598981 7 Li s 65 -1.578049 5 Li s - 67 1.568978 5 Li py 125 -1.554886 7 Li py + 73 3.935296 5 Li s 131 -3.935213 7 Li s + 127 3.026131 7 Li s 69 -2.983990 5 Li s + 52 2.484202 4 H s 32 -2.457164 2 H s + 123 1.598692 7 Li s 65 -1.577809 5 Li s + 67 1.569246 5 Li py 125 -1.555164 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.904069D-01 - MO Center= -8.6D-03, 5.0D-01, 3.0D-02, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.904170D-01 + MO Center= -8.5D-03, 5.0D-01, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.017945 4 H s 33 1.996630 2 H s - 14 1.741951 1 Li s 102 1.698140 6 Li s - 131 -1.673658 7 Li s 73 -1.575120 5 Li s - 32 -1.463766 2 H s 52 -1.388209 4 H s - 69 -1.343132 5 Li s 43 1.285258 3 H s + 53 2.017928 4 H s 33 1.996665 2 H s + 14 1.745848 1 Li s 102 1.702687 6 Li s + 131 -1.677796 7 Li s 73 -1.579334 5 Li s + 32 -1.463917 2 H s 52 -1.388460 4 H s + 69 -1.342896 5 Li s 43 1.285561 3 H s - Vector 77 Occ=0.000000D+00 E= 3.009901D-01 + Vector 77 Occ=0.000000D+00 E= 3.010004D-01 MO Center= 3.3D-03, -3.2D-01, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.590553 6 Li s 10 6.554489 1 Li s - 102 6.195394 6 Li s 14 -6.126681 1 Li s - 7 2.057965 1 Li px 9 2.029099 1 Li pz - 95 2.033020 6 Li px 97 1.996298 6 Li pz - 94 -1.808969 6 Li s 6 1.780713 1 Li s + 98 -6.591017 6 Li s 10 6.554863 1 Li s + 102 6.218023 6 Li s 14 -6.148266 1 Li s + 7 2.057876 1 Li px 9 2.029001 1 Li pz + 95 2.032930 6 Li px 97 1.996199 6 Li pz + 94 -1.809022 6 Li s 6 1.780744 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.197946D-01 - MO Center= 7.7D-03, -7.0D-01, -3.8D-02, r^2= 1.1D+01 + Vector 78 Occ=0.000000D+00 E= 3.197968D-01 + MO Center= 7.7D-03, -7.0D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.124361 4 H s 32 4.084951 2 H s - 73 -1.393653 5 Li s 131 1.293655 7 Li s - 29 -1.186849 1 Li dzz 24 1.173277 1 Li dxx - 112 -1.167205 6 Li dxx 117 1.154835 6 Li dzz - 9 -1.148704 1 Li pz 97 -1.147660 6 Li pz + 52 -4.124116 4 H s 32 4.084745 2 H s + 73 -1.391107 5 Li s 131 1.291578 7 Li s + 29 -1.186733 1 Li dzz 24 1.173223 1 Li dxx + 112 -1.167235 6 Li dxx 117 1.154931 6 Li dzz + 9 -1.148725 1 Li pz 97 -1.147814 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.239157D-01 - MO Center= 9.7D-03, 1.2D+00, 4.9D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.239324D-01 + MO Center= 9.8D-03, 1.2D+00, 4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.947854 1 Li s 131 -2.705921 7 Li s - 73 -2.674021 5 Li s 102 2.060493 6 Li s - 149 -2.011524 8 H s 42 -1.962218 3 H s - 43 1.931729 3 H s 150 1.900445 8 H s - 127 -1.727774 7 Li s 69 -1.697791 5 Li s + 14 2.946344 1 Li s 131 -2.703080 7 Li s + 73 -2.671597 5 Li s 102 2.056649 6 Li s + 149 -2.011354 8 H s 42 -1.961936 3 H s + 43 1.932538 3 H s 150 1.901235 8 H s + 127 -1.729873 7 Li s 69 -1.699957 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.261314D-01 - MO Center= -7.7D-03, -6.0D-01, -4.9D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.261425D-01 + MO Center= -7.8D-03, -6.0D-01, -5.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.139023 6 Li dyz 113 -1.123503 6 Li dxy - 28 -1.075497 1 Li dyz 25 1.057771 1 Li dxy - 142 0.890101 7 Li dxy 87 -0.877800 5 Li dyz - 84 -0.822891 5 Li dxy 145 0.806809 7 Li dyz - 101 0.625535 6 Li pz 13 -0.614823 1 Li pz + 116 1.139012 6 Li dyz 113 -1.123492 6 Li dxy + 28 -1.075676 1 Li dyz 25 1.057955 1 Li dxy + 142 0.890121 7 Li dxy 87 -0.877813 5 Li dyz + 84 -0.823010 5 Li dxy 145 0.806919 7 Li dyz + 101 0.625671 6 Li pz 13 -0.614993 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.448827D-01 + Vector 81 Occ=0.000000D+00 E= 3.449003D-01 MO Center= -1.9D-02, -7.3D-01, -2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.514580 1 Li s 102 -19.592069 6 Li s - 7 -3.510388 1 Li px 95 -3.507073 6 Li px - 9 -3.451668 1 Li pz 97 -3.452030 6 Li pz - 26 -3.082342 1 Li dxz 114 3.096015 6 Li dxz - 15 2.822810 1 Li px 17 2.782047 1 Li pz + 14 19.550134 1 Li s 102 -19.629292 6 Li s + 7 -3.511265 1 Li px 95 -3.507988 6 Li px + 9 -3.452266 1 Li pz 97 -3.452662 6 Li pz + 26 -3.082844 1 Li dxz 114 3.096502 6 Li dxz + 15 2.828284 1 Li px 17 2.787226 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.477326D-01 + Vector 82 Occ=0.000000D+00 E= 3.477477D-01 MO Center= 2.6D-02, 1.6D+00, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.176359 5 Li s 131 -7.198472 7 Li s - 65 -3.154367 5 Li s 123 3.148527 7 Li s - 69 -2.003847 5 Li s 127 1.994798 7 Li s - 86 1.403190 5 Li dyy 144 -1.400290 7 Li dyy - 88 1.388506 5 Li dzz 141 -1.383184 7 Li dxx + 73 7.182326 5 Li s 131 -7.204019 7 Li s + 65 -3.154506 5 Li s 123 3.148626 7 Li s + 69 -2.004505 5 Li s 127 1.995501 7 Li s + 86 1.403171 5 Li dyy 144 -1.400264 7 Li dyy + 88 1.388675 5 Li dzz 141 -1.383237 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.689621D-01 + Vector 83 Occ=0.000000D+00 E= 3.689703D-01 MO Center= 3.3D-02, 1.5D+00, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.172051 5 Li s 127 4.171632 7 Li s - 65 2.682918 5 Li s 123 2.684578 7 Li s - 149 2.562104 8 H s 150 -2.550692 8 H s - 43 -2.485570 3 H s 42 2.432925 3 H s - 98 -1.753085 6 Li s 10 -1.702888 1 Li s + 69 4.173931 5 Li s 127 4.173514 7 Li s + 65 2.682614 5 Li s 123 2.684271 7 Li s + 149 2.562570 8 H s 150 -2.551628 8 H s + 43 -2.486301 3 H s 42 2.433015 3 H s + 98 -1.754010 6 Li s 10 -1.703578 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.856428D-01 + Vector 84 Occ=0.000000D+00 E= 3.856541D-01 MO Center= 1.6D-02, 2.0D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.556386 7 Li s 73 5.488784 5 Li s - 52 -2.711532 4 H s 32 2.689538 2 H s - 67 -1.180458 5 Li py 125 1.160640 7 Li py - 86 1.089194 5 Li dyy 75 -1.079266 5 Li py - 133 1.079907 7 Li py 144 -1.075453 7 Li dyy + 131 -5.564538 7 Li s 73 5.496632 5 Li s + 52 -2.711852 4 H s 32 2.689819 2 H s + 67 -1.180410 5 Li py 125 1.160511 7 Li py + 86 1.088949 5 Li dyy 75 -1.081071 5 Li py + 133 1.081762 7 Li py 144 -1.075140 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.865016D-01 + Vector 85 Occ=0.000000D+00 E= 3.865129D-01 MO Center= -9.6D-02, -1.2D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.830321 1 Li s 102 -11.574681 6 Li s - 15 1.520134 1 Li px 16 1.497641 1 Li py - 17 1.500249 1 Li pz 98 -1.333097 6 Li s - 104 -1.335687 6 Li py 103 1.325902 6 Li px - 105 1.293444 6 Li pz 7 -1.250785 1 Li px + 14 12.845122 1 Li s 102 -11.596188 6 Li s + 15 1.521761 1 Li px 16 1.498982 1 Li py + 17 1.502512 1 Li pz 98 -1.332642 6 Li s + 104 -1.338515 6 Li py 103 1.328191 6 Li px + 105 1.296336 6 Li pz 7 -1.250842 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.877718D-01 - MO Center= 4.2D-02, -9.3D-01, 6.1D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.877843D-01 + MO Center= 4.1D-02, -9.3D-01, 6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.902878 6 Li s 73 -6.274184 5 Li s - 131 -6.201939 7 Li s 14 5.287417 1 Li s - 6 -2.434256 1 Li s 94 -2.381397 6 Li s - 10 -1.736864 1 Li s 125 -1.736695 7 Li py - 67 -1.716254 5 Li py 104 1.535361 6 Li py + 102 7.907959 6 Li s 73 -6.282839 5 Li s + 131 -6.209054 7 Li s 14 5.298566 1 Li s + 6 -2.433801 1 Li s 94 -2.381622 6 Li s + 10 -1.736536 1 Li s 125 -1.737053 7 Li py + 67 -1.716446 5 Li py 104 1.536631 6 Li py - Vector 87 Occ=0.000000D+00 E= 4.042463D-01 + Vector 87 Occ=0.000000D+00 E= 4.042534D-01 MO Center= 1.7D-01, -1.4D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.156477 6 Li s 10 3.042841 1 Li s - 94 -2.849061 6 Li s 6 2.656052 1 Li s - 102 2.498673 6 Li s 14 -2.236148 1 Li s - 112 1.773451 6 Li dxx 117 1.758479 6 Li dzz - 29 -1.669605 1 Li dzz 24 -1.655678 1 Li dxx + 98 -3.159832 6 Li s 10 3.039980 1 Li s + 94 -2.850956 6 Li s 6 2.654228 1 Li s + 102 2.506006 6 Li s 14 -2.240053 1 Li s + 112 1.774324 6 Li dxx 117 1.759501 6 Li dzz + 29 -1.668445 1 Li dzz 24 -1.654704 1 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.046074D-01 - MO Center= -1.6D-01, 7.7D-01, 1.6D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.046180D-01 + MO Center= -1.5D-01, 7.7D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 0.977442 7 Li px 126 0.942031 7 Li pz - 68 -0.846328 5 Li pz 66 -0.841632 5 Li px - 120 -0.669052 7 Li px 122 -0.666008 7 Li pz - 62 0.608439 5 Li px 128 -0.593675 7 Li px - 130 -0.594280 7 Li pz 64 0.590197 5 Li pz + 124 0.977034 7 Li px 126 0.941627 7 Li pz + 68 -0.847241 5 Li pz 66 -0.842383 5 Li px + 120 -0.668794 7 Li px 122 -0.665763 7 Li pz + 62 0.608864 5 Li px 130 -0.593937 7 Li pz + 64 0.590728 5 Li pz 128 -0.593593 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.068803D-01 - MO Center= -7.2D-02, -5.5D-01, -5.7D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.068865D-01 + MO Center= -7.3D-02, -5.5D-01, -5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.299898 5 Li s 127 5.311970 7 Li s - 10 -3.351560 1 Li s 98 -3.172082 6 Li s - 150 -2.425640 8 H s 6 -2.337560 1 Li s - 14 2.306902 1 Li s 131 -2.175199 7 Li s - 73 -2.155792 5 Li s 32 2.092899 2 H s + 69 5.300412 5 Li s 127 5.312464 7 Li s + 10 -3.355378 1 Li s 98 -3.169364 6 Li s + 150 -2.425349 8 H s 6 -2.340625 1 Li s + 14 2.313565 1 Li s 131 -2.178584 7 Li s + 73 -2.159343 5 Li s 32 2.092870 2 H s - Vector 90 Occ=0.000000D+00 E= 4.123558D-01 + Vector 90 Occ=0.000000D+00 E= 4.123629D-01 MO Center= -9.6D-03, -8.2D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.146820 2 H s 52 -3.134646 4 H s - 73 2.184568 5 Li s 131 -2.188966 7 Li s - 33 -1.996461 2 H s 53 1.974306 4 H s - 9 -1.707051 1 Li pz 97 -1.692906 6 Li pz - 7 1.681259 1 Li px 95 1.668206 6 Li px + 32 3.146639 2 H s 52 -3.134433 4 H s + 73 2.187331 5 Li s 131 -2.191631 7 Li s + 33 -1.996919 2 H s 53 1.974739 4 H s + 9 -1.707079 1 Li pz 97 -1.693058 6 Li pz + 7 1.681268 1 Li px 95 1.668336 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.147999D-01 - MO Center= 5.5D-02, 1.7D+00, 6.4D-02, r^2= 6.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.147885D-01 + MO Center= 5.6D-02, 1.7D+00, 6.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.916047 3 H s 149 -4.571083 8 H s - 43 -4.533964 3 H s 150 3.974818 8 H s - 41 -1.136613 3 H s 148 1.059064 8 H s - 94 -1.022878 6 Li s 112 0.965020 6 Li dxx - 117 0.954677 6 Li dzz 115 0.854154 6 Li dyy + 42 4.915576 3 H s 149 -4.570589 8 H s + 43 -4.534295 3 H s 150 3.974155 8 H s + 41 -1.136632 3 H s 148 1.058985 8 H s + 94 -1.023929 6 Li s 112 0.965611 6 Li dxx + 117 0.955282 6 Li dzz 115 0.854756 6 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.249340D-01 + Vector 92 Occ=0.000000D+00 E= 4.249451D-01 MO Center= 4.7D-02, -7.6D-01, 4.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.154576 6 Li s 73 -1.850337 5 Li s - 131 -1.841413 7 Li s 14 1.518962 1 Li s - 96 -1.352214 6 Li py 149 -1.327818 8 H s - 8 -1.198928 1 Li py 68 0.977026 5 Li pz - 124 0.963526 7 Li px 42 -0.855590 3 H s + 102 2.159549 6 Li s 73 -1.853733 5 Li s + 131 -1.844624 7 Li s 14 1.520742 1 Li s + 96 -1.352697 6 Li py 149 -1.327478 8 H s + 8 -1.199174 1 Li py 68 0.977373 5 Li pz + 124 0.963860 7 Li px 42 -0.856319 3 H s - Vector 93 Occ=0.000000D+00 E= 4.453199D-01 - MO Center= -8.2D-02, -5.4D-02, -7.7D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.453240D-01 + MO Center= -8.3D-02, -5.4D-02, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.066615 1 Li s 102 -4.023900 6 Li s - 8 -1.959715 1 Li py 114 -1.882814 6 Li dxz - 26 1.858042 1 Li dxz 96 1.734832 6 Li py - 95 1.283040 6 Li px 7 1.270516 1 Li px - 97 1.276600 6 Li pz 9 1.235638 1 Li pz + 14 4.074611 1 Li s 102 -4.031674 6 Li s + 8 -1.959956 1 Li py 114 -1.882694 6 Li dxz + 26 1.857965 1 Li dxz 96 1.734875 6 Li py + 95 1.282873 6 Li px 7 1.270335 1 Li px + 97 1.276430 6 Li pz 9 1.235455 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.556896D-01 + Vector 94 Occ=0.000000D+00 E= 4.556884D-01 MO Center= -1.4D-02, -8.7D-01, -3.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.172738 4 H s 33 4.140353 2 H s - 52 -3.521988 4 H s 32 -3.489776 2 H s - 10 -1.860397 1 Li s 14 1.817977 1 Li s - 98 -1.805668 6 Li s 102 1.761949 6 Li s - 131 -1.689723 7 Li s 73 -1.667677 5 Li s + 53 4.173110 4 H s 33 4.140738 2 H s + 52 -3.521926 4 H s 32 -3.489723 2 H s + 10 -1.861311 1 Li s 14 1.821456 1 Li s + 98 -1.806464 6 Li s 102 1.765677 6 Li s + 131 -1.693206 7 Li s 73 -1.671185 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.714805D-01 - MO Center= -7.6D-02, -1.2D+00, -6.6D-02, r^2= 9.6D+00 + Vector 95 Occ=0.000000D+00 E= 4.714772D-01 + MO Center= -7.6D-02, -1.2D+00, -6.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.784330 2 H s 53 -2.753672 4 H s - 32 -1.687566 2 H s 52 1.646777 4 H s - 67 1.552125 5 Li py 125 -1.536727 7 Li py - 123 -1.497043 7 Li s 65 1.485159 5 Li s - 86 -1.324638 5 Li dyy 144 1.324681 7 Li dyy + 33 2.784526 2 H s 53 -2.753886 4 H s + 32 -1.687661 2 H s 52 1.646899 4 H s + 67 1.552422 5 Li py 125 -1.537019 7 Li py + 123 -1.496953 7 Li s 65 1.485078 5 Li s + 86 -1.324803 5 Li dyy 144 1.324836 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.745589D-01 - MO Center= 2.9D-02, -9.9D-01, 2.2D-02, r^2= 9.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.745608D-01 + MO Center= 2.8D-02, -9.9D-01, 2.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.964025 6 Li pz 95 -1.928165 6 Li px - 9 -1.855170 1 Li pz 7 1.829971 1 Li px - 116 1.124350 6 Li dyz 113 -1.096162 6 Li dxy - 124 -0.978474 7 Li px 68 0.963782 5 Li pz - 28 -0.956521 1 Li dyz 25 0.951327 1 Li dxy + 97 1.963496 6 Li pz 95 -1.927656 6 Li px + 9 -1.856116 1 Li pz 7 1.830911 1 Li px + 116 1.123756 6 Li dyz 113 -1.095586 6 Li dxy + 124 -0.978025 7 Li px 68 0.963317 5 Li pz + 28 -0.957258 1 Li dyz 25 0.952064 1 Li dxy - Vector 97 Occ=0.000000D+00 E= 5.011460D-01 + Vector 97 Occ=0.000000D+00 E= 5.011556D-01 MO Center= 6.0D-03, 6.1D-01, 8.3D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.299652 5 Li s 123 2.279571 7 Li s - 86 -1.633896 5 Li dyy 69 -1.610571 5 Li s - 127 -1.617360 7 Li s 144 -1.616240 7 Li dyy - 88 -1.319493 5 Li dzz 141 -1.303603 7 Li dxx - 14 1.258618 1 Li s 83 -1.251831 5 Li dxx + 65 2.299504 5 Li s 123 2.279437 7 Li s + 86 -1.633965 5 Li dyy 69 -1.609745 5 Li s + 127 -1.616533 7 Li s 144 -1.616316 7 Li dyy + 88 -1.319547 5 Li dzz 141 -1.303668 7 Li dxx + 14 1.261000 1 Li s 83 -1.251861 5 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.312299D-01 + MO Center= 2.0D-02, -3.0D-01, 2.0D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.278680 6 Li s 14 8.090289 1 Li s + 7 -3.879510 1 Li px 95 -3.897259 6 Li px + 9 -3.828735 1 Li pz 97 -3.822072 6 Li pz + 112 3.135931 6 Li dxx 24 -3.087241 1 Li dxx + 117 3.090298 6 Li dzz 29 -3.051564 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.026998D-01 + MO Center= 3.6D-03, 4.0D-01, 6.4D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.573499 5 Li s 131 -3.589756 7 Li s + 65 3.133034 5 Li s 123 -3.129589 7 Li s + 86 -2.173980 5 Li dyy 144 2.167196 7 Li dyy + 67 1.892946 5 Li py 125 -1.884476 7 Li py + 146 1.803248 7 Li dzz 83 -1.785626 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.614338D-01 + MO Center= 3.1D-02, 1.2D+00, 2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.861782 4 H s 32 1.847061 2 H s + 73 1.280832 5 Li s 131 -1.260878 7 Li s + 33 -1.088544 2 H s 53 1.087582 4 H s + 85 1.031406 5 Li dxz 143 -1.014318 7 Li dxz + 65 0.989018 5 Li s 123 -0.981838 7 Li s + + Vector 101 Occ=0.000000D+00 E= 6.848693D-01 + MO Center= -1.5D-02, -5.3D-02, -1.3D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.444774 1 Li s 73 -4.161030 5 Li s + 131 -4.179205 7 Li s 102 3.990830 6 Li s + 6 3.307832 1 Li s 94 3.234178 6 Li s + 126 -2.881042 7 Li pz 66 -2.822225 5 Li px + 68 2.807059 5 Li pz 96 -2.818918 6 Li py + + Vector 102 Occ=0.000000D+00 E= 7.303868D-01 + MO Center= 2.2D-02, 6.4D-01, 1.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.208936 3 H s 149 2.097519 8 H s + 126 1.961346 7 Li pz 66 1.922717 5 Li px + 68 -1.913500 5 Li pz 124 -1.891260 7 Li px + 94 1.837978 6 Li s 6 1.721971 1 Li s + 65 1.708713 5 Li s 123 1.680987 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.617172D-01 + MO Center= -2.4D-02, -9.3D-01, -1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.123852 4 H s 32 2.104302 2 H s + 123 1.349592 7 Li s 65 -1.306624 5 Li s + 29 -0.809594 1 Li dzz 24 0.804458 1 Li dxx + 112 -0.807572 6 Li dxx 97 -0.799059 6 Li pz + 117 0.798581 6 Li dzz 7 0.785702 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.869587D-01 + MO Center= -2.2D-02, -9.2D-01, -2.5D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.138065 1 Li s 102 -3.010023 6 Li s + 94 2.096878 6 Li s 6 -1.983381 1 Li s + 98 -1.697960 6 Li s 10 1.603785 1 Li s + 7 -1.206831 1 Li px 9 -1.201626 1 Li pz + 43 -1.194250 3 H s 150 1.180205 8 H s + + Vector 105 Occ=0.000000D+00 E= 8.082306D-01 + MO Center= -1.5D-02, -1.1D+00, -3.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.027292 6 Li pz 9 -1.014425 1 Li pz + 7 1.005558 1 Li px 95 -1.006348 6 Li px + 29 -0.977227 1 Li dzz 24 0.971174 1 Li dxx + 112 0.963547 6 Li dxx 117 -0.952984 6 Li dzz + 57 0.666700 4 H px 37 -0.657235 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.094013D-01 + MO Center= 1.3D-02, 7.5D-01, 2.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.381201 1 Li s 102 1.318397 6 Li s + 73 -1.249157 5 Li s 131 -1.251162 7 Li s + 14 1.211106 1 Li s 94 1.205243 6 Li s + 67 -1.134430 5 Li py 125 -1.124417 7 Li py + 8 -1.112727 1 Li py 52 -1.099165 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.557725D-01 + MO Center= -3.5D-03, 1.5D+00, -5.1D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.856691 3 H pz 47 0.848637 3 H px + 156 0.780987 8 H pz 154 -0.774296 8 H px + 32 -0.671623 2 H s 52 0.667998 4 H s + 88 0.464870 5 Li dzz 141 -0.455457 7 Li dxx + 66 0.450118 5 Li px 126 -0.432865 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.583649D-01 + MO Center= 3.9D-02, -4.0D-01, -6.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.440529 5 Li s 123 1.331551 7 Li s + 6 -0.994938 1 Li s 94 -0.951787 6 Li s + 67 -0.853432 5 Li py 33 -0.742531 2 H s + 73 -0.735131 5 Li s 125 -0.733734 7 Li py + 53 -0.704798 4 H s 14 0.680359 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.628332D-01 + MO Center= -1.1D-02, -2.7D-01, 9.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.874765 2 H s 52 -2.879527 4 H s + 131 1.475727 7 Li s 73 -1.406815 5 Li s + 123 -1.292847 7 Li s 125 1.238446 7 Li py + 67 -1.164332 5 Li py 65 1.137579 5 Li s + 124 -0.848710 7 Li px 68 0.817053 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.418136D-01 + MO Center= -2.2D-02, 8.7D-01, -1.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.190092 6 Li s 14 6.997064 1 Li s + 7 -2.091045 1 Li px 9 -2.065504 1 Li pz + 95 -1.970139 6 Li px 97 -1.930827 6 Li pz + 42 1.505499 3 H s 24 -1.272321 1 Li dxx + 29 -1.257685 1 Li dzz 112 1.248417 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.539721D-01 + MO Center= 5.9D-02, -2.2D-01, 5.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.563917 2 H s 52 2.572264 4 H s + 123 -1.636065 7 Li s 65 -1.622880 5 Li s + 149 1.507111 8 H s 42 1.204666 3 H s + 14 -1.044163 1 Li s 102 0.921924 6 Li s + 150 -0.865876 8 H s 95 0.842144 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.129972D+00 + MO Center= 2.3D-02, 8.9D-01, 2.2D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.513437 1 Li s 102 -2.475654 6 Li s + 41 2.247255 3 H s 148 -2.234136 8 H s + 94 -1.632693 6 Li s 6 1.600880 1 Li s + 149 -1.291626 8 H s 42 1.264390 3 H s + 154 1.182507 8 H px 47 1.172720 3 H px + + Vector 113 Occ=0.000000D+00 E= 1.151077D+00 + MO Center= -2.7D-04, 6.0D-01, -2.4D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.816323 5 Li dxy 136 -0.798986 7 Li dxy + 139 -0.797755 7 Li dyz 81 0.790157 5 Li dyz + 84 -0.689040 5 Li dxy 142 0.681497 7 Li dxy + 87 -0.674159 5 Li dyz 145 0.672898 7 Li dyz + 9 -0.473134 1 Li pz 7 0.465112 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.161015D+00 + MO Center= -6.6D-03, 3.6D-01, -5.8D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.377227 1 Li s 98 -2.366558 6 Li s + 6 1.071910 1 Li s 94 -1.030220 6 Li s + 78 0.879568 5 Li dxy 136 0.859847 7 Li dxy + 139 0.862640 7 Li dyz 81 0.845357 5 Li dyz + 102 -0.674373 6 Li s 43 -0.635376 3 H s + + Vector 115 Occ=0.000000D+00 E= 1.164878D+00 + MO Center= 1.8D-02, -2.5D-01, -3.2D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.555311 5 Li s 123 -2.535086 7 Li s + 73 -1.855143 5 Li s 131 1.848741 7 Li s + 69 1.739119 5 Li s 127 -1.704737 7 Li s + 110 -0.732518 6 Li dyz 107 0.714410 6 Li dxy + 22 -0.707111 1 Li dyz 83 -0.706022 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.174806D+00 + MO Center= -3.8D-03, -3.7D-01, 1.3D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.459519 7 Li s 69 2.439635 5 Li s + 123 2.249864 7 Li s 65 2.217494 5 Li s + 94 -2.110802 6 Li s 6 -2.064117 1 Li s + 98 -2.057563 6 Li s 10 -1.996127 1 Li s + 131 -1.424834 7 Li s 73 -1.401990 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.175699D+00 + MO Center= -7.4D-03, 6.2D-01, 2.0D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.525078 5 Li dzz 135 0.523900 7 Li dxx + 77 0.515971 5 Li dxx 140 -0.515479 7 Li dzz + 78 -0.464550 5 Li dxy 136 0.462888 7 Li dxy + 139 0.463552 7 Li dyz 81 -0.448689 5 Li dyz + 22 0.421672 1 Li dyz 19 -0.413290 1 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.192678D+00 + MO Center= 4.9D-02, 8.9D-01, -2.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.883112 4 H s 79 0.875568 5 Li dxz + 33 0.847086 2 H s 137 -0.846632 7 Li dxz + 65 0.794868 5 Li s 123 -0.792626 7 Li s + 80 -0.580302 5 Li dyy 81 -0.579060 5 Li dyz + 138 0.573434 7 Li dyy 83 -0.567780 5 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.199064D+00 + MO Center= 5.8D-03, -6.8D-01, 6.3D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.235917 1 Li s 94 -2.080162 6 Li s + 27 -1.107781 1 Li dyy 115 1.067857 6 Li dyy + 10 0.862302 1 Li s 98 -0.831665 6 Li s + 23 -0.674002 1 Li dzz 18 -0.669617 1 Li dxx + 106 0.648927 6 Li dxx 111 0.637640 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.201731D+00 + MO Center= -6.4D-02, 6.9D-01, 1.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.780629 7 Li s 69 1.756793 5 Li s + 43 -1.384334 3 H s 150 -1.367674 8 H s + 137 1.084624 7 Li dxz 33 -1.069629 2 H s + 79 1.062466 5 Li dxz 53 -1.043107 4 H s + 14 -0.986125 1 Li s 73 0.824353 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.214752D+00 + MO Center= -7.1D-03, -9.1D-01, -8.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.848676 1 Li dyz 19 0.827285 1 Li dxy + 107 -0.827420 6 Li dxy 110 0.830470 6 Li dyz + 116 -0.755624 6 Li dyz 113 0.747319 6 Li dxy + 28 0.739655 1 Li dyz 25 -0.726585 1 Li dxy + 9 0.473150 1 Li pz 95 0.470676 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.230623D+00 + MO Center= -8.1D-02, -1.2D+00, -8.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.244980 1 Li s 94 -4.209328 6 Li s + 102 2.825583 6 Li s 14 -2.620813 1 Li s + 98 -1.683871 6 Li s 26 1.649400 1 Li dxz + 114 -1.598667 6 Li dxz 10 1.580627 1 Li s + 20 -1.366462 1 Li dxz 95 1.316477 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.240986D+00 + MO Center= 1.1D-01, -3.8D-01, -6.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.983547 4 H s 123 -1.830992 7 Li s + 33 1.805909 2 H s 65 -1.652985 5 Li s + 52 -1.224919 4 H s 32 -1.156745 2 H s + 102 0.930577 6 Li s 73 -0.898783 5 Li s + 14 0.874590 1 Li s 131 -0.869150 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.243269D+00 + MO Center= -5.7D-02, 2.3D-01, 6.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.178927 2 H s 65 -1.161212 5 Li s + 143 -0.961456 7 Li dxz 137 0.941913 7 Li dxz + 85 0.931907 5 Li dxz 79 -0.913413 5 Li dxz + 123 0.855736 7 Li s 53 -0.831506 4 H s + 69 -0.606955 5 Li s 127 0.558260 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.250944D+00 + MO Center= -5.2D-02, -6.9D-01, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.188904 1 Li s 94 2.123493 6 Li s + 65 1.322782 5 Li s 123 1.264387 7 Li s + 21 -0.880543 1 Li dyy 109 -0.838914 6 Li dyy + 98 -0.772617 6 Li s 24 -0.763412 1 Li dxx + 117 -0.766499 6 Li dzz 112 -0.762280 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.262324D+00 + MO Center= -1.4D-01, 6.5D-02, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.127908 1 Li s 94 3.096457 6 Li s + 65 3.003043 5 Li s 123 3.016738 7 Li s + 102 1.851766 6 Li s 115 -1.541096 6 Li dyy + 112 -1.482282 6 Li dxx 117 -1.473114 6 Li dzz + 24 -1.406908 1 Li dxx 29 -1.407865 1 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.273514D+00 + MO Center= -1.7D-02, -9.3D-01, -4.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.578599 1 Li dzz 106 0.566633 6 Li dxx + 18 0.560316 1 Li dxx 111 -0.558779 6 Li dzz + 19 0.447701 1 Li dxy 110 0.446314 6 Li dyz + 22 -0.387081 1 Li dyz 107 -0.363103 6 Li dxy + 78 0.327387 5 Li dxy 24 -0.310656 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.277933D+00 + MO Center= 1.4D-01, -6.1D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.158295 1 Li s 102 -5.827952 6 Li s + 94 1.426669 6 Li s 7 -1.382058 1 Li px + 9 -1.364658 1 Li pz 149 -1.300305 8 H s + 95 -1.254216 6 Li px 97 -1.232711 6 Li pz + 113 -1.124095 6 Li dxy 42 1.113842 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.289075D+00 + MO Center= -3.6D-03, -1.2D-01, 1.9D-04, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.828354 5 Li s 123 -1.819903 7 Li s + 80 -0.857042 5 Li dyy 138 0.856146 7 Li dyy + 83 -0.849725 5 Li dxx 146 0.851540 7 Li dzz + 88 -0.838562 5 Li dzz 141 0.837548 7 Li dxx + 86 -0.701503 5 Li dyy 144 0.699095 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.354568D+00 + MO Center= -1.4D-02, -8.6D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.302496 7 Li s 65 3.253769 5 Li s + 131 1.293957 7 Li s 73 -1.228144 5 Li s + 86 -1.070085 5 Li dyy 144 1.075225 7 Li dyy + 83 -1.046341 5 Li dxx 88 -1.046945 5 Li dzz + 141 1.038224 7 Li dxx 146 1.032995 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.360977D+00 + MO Center= 3.3D-02, -4.7D-01, 2.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.252485 5 Li s 127 2.244945 7 Li s + 102 2.024731 6 Li s 73 -1.744968 5 Li s + 98 -1.706236 6 Li s 131 -1.706635 7 Li s + 10 -1.647012 1 Li s 6 -1.614810 1 Li s + 150 -1.459082 8 H s 14 1.441121 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.368340D+00 + MO Center= 5.6D-03, 1.3D+00, 1.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.445272 8 H s 41 3.258485 3 H s + 94 -2.248648 6 Li s 43 -2.062022 3 H s + 47 1.980642 3 H px 14 1.966636 1 Li s + 49 1.948368 3 H pz 154 1.947529 8 H px + 156 1.918658 8 H pz 149 -1.846721 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.541369D+00 + MO Center= 1.5D-01, 2.4D-01, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.550954 5 Li s 123 12.515032 7 Li s + 6 9.566386 1 Li s 94 9.035752 6 Li s + 83 -5.075834 5 Li dxx 88 -5.082161 5 Li dzz + 86 -4.966308 5 Li dyy 141 -4.402683 7 Li dxx + 146 -4.416952 7 Li dzz 144 -4.271795 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.542223D+00 + MO Center= -1.5D-01, 9.9D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 17.556020 7 Li s 65 -15.933580 5 Li s + 144 -5.969673 7 Li dyy 146 -5.822063 7 Li dzz + 141 -5.792499 7 Li dxx 86 5.421324 5 Li dyy + 83 5.243874 5 Li dxx 88 5.229308 5 Li dzz + 119 -2.995279 7 Li s 135 -2.904520 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.603268D+00 + MO Center= -5.0D-03, -6.4D-01, -3.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.619363 6 Li s 6 14.431282 1 Li s + 123 -9.519348 7 Li s 65 -9.471251 5 Li s + 115 -5.392876 6 Li dyy 27 -5.277150 1 Li dyy + 112 -5.120778 6 Li dxx 117 -5.118435 6 Li dzz + 24 -5.074695 1 Li dxx 29 -5.077701 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.611907D+00 + MO Center= -2.1D-02, -1.3D+00, -2.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.359064 6 Li s 6 16.244299 1 Li s + 24 -6.344218 1 Li dxx 29 -6.324141 1 Li dzz + 112 6.344012 6 Li dxx 117 6.317266 6 Li dzz + 115 5.846880 6 Li dyy 27 -5.782136 1 Li dyy + 14 5.580955 1 Li s 102 -5.511874 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.333487D+00 + MO Center= 4.3D-02, 1.8D+00, 5.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.581346 3 H s 148 -3.573437 8 H s + 42 -1.978537 3 H s 149 1.921064 8 H s + 43 1.648561 3 H s 150 -1.594102 8 H s + 40 -1.160218 3 H s 147 1.148662 8 H s + 47 0.767019 3 H px 154 0.763959 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.352285D+00 + MO Center= -2.5D-02, -1.0D+00, -1.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.319621 2 H s 52 2.304149 4 H s + 33 -1.936033 2 H s 53 -1.923823 4 H s + 31 -1.889217 2 H s 51 -1.875197 4 H s + 30 1.152020 2 H s 50 1.143456 4 H s + 102 -1.078411 6 Li s 65 1.070738 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.373694D+00 + MO Center= -1.4D-02, -1.1D+00, -3.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.492780 4 H s 32 2.470941 2 H s + 51 1.904955 4 H s 31 -1.889979 2 H s + 53 1.614487 4 H s 33 -1.600414 2 H s + 50 -1.158401 4 H s 30 1.149503 2 H s + 131 -1.076483 7 Li s 73 1.066694 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.453069D+00 + MO Center= 4.4D-02, 1.8D+00, 5.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.034383 5 Li s 127 -2.033951 7 Li s + 43 1.916164 3 H s 150 1.825209 8 H s + 41 1.660136 3 H s 42 -1.650968 3 H s + 148 1.655706 8 H s 149 -1.633151 8 H s + 65 -1.332060 5 Li s 123 -1.334264 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.215453D+00 + MO Center= 4.5D-02, 1.8D+00, 5.3D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.837282 8 H s 41 0.832950 3 H s + 65 0.806253 5 Li s 123 0.806148 7 Li s + 69 -0.716344 5 Li s 127 -0.716763 7 Li s + 43 0.634504 3 H s 150 0.604453 8 H s + 42 -0.541105 3 H s 149 -0.543495 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.632269D+00 + MO Center= 3.1D-02, 1.2D+00, 3.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.258754 1 Li s 94 1.218612 6 Li s + 42 1.011538 3 H s 149 0.998168 8 H s + 45 0.806928 3 H py 152 0.795591 8 H py + 65 0.643936 5 Li s 123 0.642836 7 Li s + 14 -0.637901 1 Li s 126 0.613712 7 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.673128D+00 + MO Center= 4.2D-02, 1.6D+00, 4.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.616388 3 H pz 153 -0.618510 8 H pz + 44 0.607394 3 H px 151 0.608526 8 H px + 65 0.543437 5 Li s 123 -0.543540 7 Li s + 52 0.440907 4 H s 32 -0.437288 2 H s + 49 0.433512 3 H pz 156 0.434916 8 H pz + + Vector 144 Occ=0.000000D+00 E= 3.795661D+00 + MO Center= -2.0D-02, -6.4D-01, -5.2D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.511546 1 Li s 102 -1.493712 6 Li s + 98 -0.742863 6 Li s 10 0.714038 1 Li s + 6 -0.623842 1 Li s 94 0.593234 6 Li s + 34 0.585096 2 H px 54 0.579548 4 H px + 36 0.574641 2 H pz 56 0.570249 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.810832D+00 + MO Center= -2.3D-02, -8.8D-01, -2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.359196 2 H s 52 -1.358634 4 H s + 123 -0.745221 7 Li s 65 0.739642 5 Li s + 35 -0.594518 2 H py 55 0.591528 4 H py + 56 0.471506 4 H pz 34 -0.463597 2 H px + 38 0.465711 2 H py 58 -0.463274 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.851117D+00 + MO Center= -1.4D-02, -9.8D-01, -2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.647089 2 H px 56 -0.640273 4 H pz + 54 -0.631029 4 H px 36 0.617323 2 H pz + 37 -0.500143 2 H px 59 0.494958 4 H pz + 57 0.487767 4 H px 39 -0.477106 2 H pz + 97 0.369336 6 Li pz 95 -0.364043 6 Li px + + Vector 147 Occ=0.000000D+00 E= 3.877597D+00 + MO Center= 5.1D-02, 1.6D+00, 5.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.639339 8 H pz 151 -0.629672 8 H px + 46 -0.621869 3 H pz 44 0.612337 3 H px + 156 -0.528293 8 H pz 154 0.520138 8 H px + 49 0.513909 3 H pz 47 -0.506238 3 H px + 9 0.198750 1 Li pz 7 -0.196079 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.884073D+00 + MO Center= -2.5D-02, -9.9D-01, -3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.685677 4 H py 35 0.677149 2 H py + 58 0.560332 4 H py 38 -0.553651 2 H py + 67 0.471351 5 Li py 125 -0.468350 7 Li py + 36 0.434477 2 H pz 54 -0.423012 4 H px + 34 -0.413709 2 H px 56 0.415655 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.886918D+00 + MO Center= -2.7D-02, -7.5D-01, -1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.891157 2 H s 52 0.884921 4 H s + 35 -0.856189 2 H py 55 -0.851947 4 H py + 65 -0.749653 5 Li s 123 -0.749796 7 Li s + 38 0.710092 2 H py 58 0.706218 4 H py + 67 0.577682 5 Li py 125 0.577557 7 Li py + + Vector 150 Occ=0.000000D+00 E= 3.932070D+00 + MO Center= -7.9D-02, -2.6D-01, -8.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.032255 1 Li s 102 -1.838850 6 Li s + 52 0.946003 4 H s 32 0.937323 2 H s + 7 -0.883476 1 Li px 9 -0.871088 1 Li pz + 45 0.666121 3 H py 36 0.657876 2 H pz + 54 0.656717 4 H px 42 0.653136 3 H s + + Vector 151 Occ=0.000000D+00 E= 3.936346D+00 + MO Center= 1.1D-01, 7.0D-01, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.359967 6 Li s 14 3.197455 1 Li s + 95 -1.089107 6 Li px 97 -1.070008 6 Li pz + 152 -0.868422 8 H py 149 -0.759166 8 H s + 155 0.759642 8 H py 112 0.712836 6 Li dxx + 117 0.703786 6 Li dzz 7 -0.656356 1 Li px + + Vector 152 Occ=0.000000D+00 E= 4.333136D+00 + MO Center= 1.5D-01, 9.4D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.361713 5 Li s 123 -3.089136 7 Li s + 60 -1.186022 5 Li s 118 1.086328 7 Li s + 61 0.934693 5 Li s 86 -0.899303 5 Li dyy + 83 -0.888318 5 Li dxx 88 -0.889002 5 Li dzz + 119 -0.854189 7 Li s 141 0.824852 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.334729D+00 + MO Center= -1.3D-01, 8.9D-01, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.239217 7 Li s 65 2.956506 5 Li s + 118 -1.190846 7 Li s 60 -1.090849 5 Li s + 119 0.964554 7 Li s 61 0.885644 5 Li s + 144 -0.837601 7 Li dyy 86 -0.761715 5 Li dyy + 138 -0.755222 7 Li dyy 141 -0.755133 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.342348D+00 + MO Center= -2.1D-02, -1.3D+00, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.208633 1 Li s 94 -3.196961 6 Li s + 1 -1.143452 1 Li s 89 1.145337 6 Li s + 2 0.930682 1 Li s 90 -0.933828 6 Li s + 27 -0.727913 1 Li dyy 115 0.722870 6 Li dyy + 21 -0.702104 1 Li dyy 109 0.702836 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.404784D+00 + MO Center= -1.7D-02, -1.3D+00, -2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.136867 6 Li s 6 3.116353 1 Li s + 1 -1.126248 1 Li s 89 -1.131303 6 Li s + 2 0.905713 1 Li s 90 0.909639 6 Li s + 117 -0.798148 6 Li dzz 24 -0.794025 1 Li dxx + 29 -0.793658 1 Li dzz 112 -0.797457 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.610969D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.266444 3 H s 149 -1.270376 8 H s + 41 0.919671 3 H s 148 -0.923760 8 H s + 47 0.886904 3 H px 154 0.890292 8 H px + 49 0.872707 3 H pz 156 0.876851 8 H pz + 43 -0.864467 3 H s 150 0.845832 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.792467D+00 + Vector 1 Occ=1.000000D+00 E=-1.792461D+00 MO Center= 1.6D+00, 9.5D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587320 5 Li s 61 0.434695 5 Li s + 60 0.587319 5 Li s 61 0.434695 5 Li s + 65 0.095814 5 Li s 83 -0.041080 5 Li dxx + 88 -0.041111 5 Li dzz 86 -0.039942 5 Li dyy + 131 0.027080 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.792308D+00 + Vector 2 Occ=1.000000D+00 E=-1.792302D+00 MO Center= -1.6D+00, 9.4D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587313 7 Li s 119 0.434724 7 Li s + 118 0.587312 7 Li s 119 0.434724 7 Li s + 123 0.095748 7 Li s 141 -0.040877 7 Li dxx + 146 -0.041029 7 Li dzz 144 -0.039875 7 Li dyy + 73 0.028264 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.763942D+00 - MO Center= -9.3D-01, -1.3D+00, -9.2D-01, r^2= 9.3D-01 + Vector 3 Occ=1.000000D+00 E=-1.763936D+00 + MO Center= -9.1D-01, -1.3D+00, -9.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.560410 1 Li s 2 0.413608 1 Li s - 89 0.175776 6 Li s + 1 0.558078 1 Li s 2 0.411900 1 Li s + 89 0.183033 6 Li s 90 0.135939 6 Li s + 6 0.096853 1 Li s 24 -0.042659 1 Li dxx + 29 -0.042631 1 Li dzz 27 -0.042246 1 Li dyy + 94 0.032612 6 Li s 10 0.027627 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763712D+00 - MO Center= 8.8D-01, -1.3D+00, 8.6D-01, r^2= 9.3D-01 + Vector 4 Occ=1.000000D+00 E=-1.763714D+00 + MO Center= 8.7D-01, -1.3D+00, 8.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.560521 6 Li s 90 0.413032 6 Li s - 1 -0.176135 1 Li s + 89 0.558194 6 Li s 90 0.411302 6 Li s + 1 -0.183390 1 Li s 2 -0.134284 1 Li s + 94 0.096566 6 Li s 112 -0.045226 6 Li dxx + 117 -0.045091 6 Li dzz 115 -0.042945 6 Li dyy + 98 0.032189 6 Li s 6 -0.030778 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.178204D-01 + Vector 5 Occ=1.000000D+00 E=-4.178277D-01 MO Center= 4.4D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241285 3 H s 148 0.240670 8 H s - 42 0.189198 3 H s 149 0.189205 8 H s - 40 0.169632 3 H s 147 0.169629 8 H s + 41 0.241286 3 H s 148 0.240676 8 H s + 42 0.189186 3 H s 149 0.189204 8 H s + 40 0.169630 3 H s 147 0.169629 8 H s + 69 0.109063 5 Li s 127 0.109079 7 Li s + 65 0.106682 5 Li s 123 0.106601 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.799138D-01 + Vector 6 Occ=1.000000D+00 E=-2.799153D-01 MO Center= -1.7D-02, -9.7D-01, -2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.249123 2 H s 52 0.250143 4 H s - 6 0.177188 1 Li s 94 0.176652 6 Li s - 31 0.173678 2 H s 51 0.174283 4 H s + 32 0.249125 2 H s 52 0.250144 4 H s + 6 0.177180 1 Li s 94 0.176660 6 Li s + 31 0.173677 2 H s 51 0.174281 4 H s + 30 0.115293 2 H s 50 0.115660 4 H s + 65 0.104585 5 Li s 123 0.104403 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.524481D-01 + Vector 7 Occ=1.000000D+00 E=-2.524497D-01 MO Center= -2.3D-02, -9.6D-01, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.294535 2 H s 52 -0.294067 4 H s - 31 0.195057 2 H s 51 -0.194577 4 H s - 65 -0.160028 5 Li s 123 0.160491 7 Li s + 32 0.294535 2 H s 52 -0.294068 4 H s + 31 0.195056 2 H s 51 -0.194576 4 H s + 65 -0.160024 5 Li s 123 0.160486 7 Li s + 30 0.126668 2 H s 50 -0.126332 4 H s + 61 0.055142 5 Li s 119 -0.055369 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.583894D-01 - MO Center= 7.6D-01, 1.8D+00, -7.5D-01, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E=-1.583862D-01 + MO Center= 7.6D-01, 1.8D+00, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.499156 5 Li s 127 0.326526 7 Li s - 65 0.306437 5 Li s 123 0.198198 7 Li s - 67 0.168979 5 Li py + 69 0.499085 5 Li s 127 0.326544 7 Li s + 65 0.306419 5 Li s 123 0.198219 7 Li s + 67 0.168910 5 Li py 66 0.130717 5 Li px + 68 -0.128487 5 Li pz 125 0.100702 7 Li py + 61 -0.100195 5 Li s 126 0.095480 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.580562D-01 + Vector 9 Occ=0.000000D+00 E=-1.580530D-01 MO Center= -7.2D-01, 1.9D+00, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.552996 7 Li s 69 -0.402165 5 Li s - 123 0.342387 7 Li s 65 -0.251627 5 Li s - 125 0.208307 7 Li py 67 -0.160595 5 Li py + 127 0.552896 7 Li s 69 -0.402141 5 Li s + 123 0.342382 7 Li s 65 -0.251659 5 Li s + 125 0.208264 7 Li py 67 -0.160591 5 Li py + 126 0.124727 7 Li pz 124 -0.115109 7 Li px + 131 0.114455 7 Li s 119 -0.106945 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.474673D-01 - MO Center= 2.3D-02, -2.9D-01, 2.0D-02, r^2= 1.4D+01 + Vector 10 Occ=0.000000D+00 E=-1.474684D-01 + MO Center= 2.4D-02, -2.9D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.495925 3 H s 150 -0.497285 8 H s - 6 0.265634 1 Li s 94 -0.265365 6 Li s - 10 0.185825 1 Li s 98 -0.182347 6 Li s + 43 0.495986 3 H s 150 -0.497298 8 H s + 6 0.265636 1 Li s 94 -0.265447 6 Li s + 10 0.185044 1 Li s 98 -0.181811 6 Li s + 14 -0.131022 1 Li s 102 0.125585 6 Li s + 11 -0.112461 1 Li px 26 0.112051 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.327887D-01 + Vector 11 Occ=0.000000D+00 E=-1.327894D-01 MO Center= -6.4D-02, -2.1D+00, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.457993 1 Li s 98 0.451293 6 Li s - 33 -0.421808 2 H s 53 -0.422225 4 H s - 102 0.303564 6 Li s 14 0.291044 1 Li s - 73 -0.239640 5 Li s 131 -0.239561 7 Li s - 6 0.194400 1 Li s 94 0.189946 6 Li s + 10 0.457513 1 Li s 98 0.450852 6 Li s + 33 -0.421731 2 H s 53 -0.422145 4 H s + 102 0.304734 6 Li s 14 0.291540 1 Li s + 73 -0.240703 5 Li s 131 -0.240756 7 Li s + 6 0.194518 1 Li s 94 0.189984 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.136840D-01 + Vector 12 Occ=0.000000D+00 E=-1.136845D-01 MO Center= 2.4D-02, -2.1D-01, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.115579 3 H s 150 -1.119988 8 H s - 98 0.953948 6 Li s 10 -0.941579 1 Li s - 14 -0.744732 1 Li s 102 0.738185 6 Li s - 70 -0.181566 5 Li px 130 -0.177780 7 Li pz - 128 -0.171541 7 Li px 72 -0.169704 5 Li pz + 43 1.115372 3 H s 150 -1.119739 8 H s + 98 0.953940 6 Li s 10 -0.941895 1 Li s + 14 -0.747232 1 Li s 102 0.740768 6 Li s + 70 -0.181741 5 Li px 130 -0.177950 7 Li pz + 128 -0.171756 7 Li px 72 -0.169915 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.039340D-01 - MO Center= 5.4D-04, 4.4D-01, 5.2D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.039278D-01 + MO Center= 6.5D-04, 4.4D-01, 5.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.362867 7 Li px 72 0.356994 5 Li pz - 70 0.353019 5 Li px 130 -0.347891 7 Li pz - 13 0.153387 1 Li pz 11 -0.152033 1 Li px - 101 -0.152239 6 Li pz + 128 -0.363212 7 Li px 72 0.357335 5 Li pz + 70 0.353305 5 Li px 130 -0.348175 7 Li pz + 13 0.153570 1 Li pz 11 -0.152219 1 Li px + 101 -0.152521 6 Li pz 99 0.149357 6 Li px + 17 0.091301 1 Li pz 105 -0.090515 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.030849D-01 + Vector 14 Occ=0.000000D+00 E=-1.030775D-01 MO Center= -4.4D-02, -1.4D+00, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.498449 1 Li py 100 0.487224 6 Li py - 98 0.370200 6 Li s 10 0.301902 1 Li s - 43 -0.268385 3 H s 150 -0.262125 8 H s - 53 -0.225319 4 H s 33 -0.223606 2 H s - 71 -0.151990 5 Li py 129 -0.150856 7 Li py + 12 0.499075 1 Li py 100 0.487960 6 Li py + 98 0.371313 6 Li s 10 0.302836 1 Li s + 43 -0.268054 3 H s 150 -0.262059 8 H s + 53 -0.224958 4 H s 33 -0.223251 2 H s + 71 -0.152290 5 Li py 129 -0.151156 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.699701D-02 + Vector 15 Occ=0.000000D+00 E=-9.697363D-02 MO Center= 6.4D-02, 1.7D+00, 2.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.756667 6 Li s 14 0.750082 1 Li s - 131 -0.750039 7 Li s 73 -0.743076 5 Li s - 53 -0.598548 4 H s 33 -0.591348 2 H s - 71 -0.500373 5 Li py 129 -0.498882 7 Li py - 72 -0.366855 5 Li pz 128 -0.355039 7 Li px + 102 0.771276 6 Li s 14 0.765844 1 Li s + 131 -0.764650 7 Li s 73 -0.757130 5 Li s + 53 -0.601620 4 H s 33 -0.594395 2 H s + 71 -0.503270 5 Li py 129 -0.501774 7 Li py + 72 -0.368389 5 Li pz 128 -0.356520 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.222242D-02 - MO Center= -2.4D-02, -5.4D-01, 1.7D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.220169D-02 + MO Center= -2.4D-02, -5.3D-01, 1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.878895 5 Li s 131 -0.865836 7 Li s - 33 0.693617 2 H s 53 -0.686455 4 H s - 69 -0.450820 5 Li s 127 0.451453 7 Li s - 129 0.443049 7 Li py 71 -0.433686 5 Li py - 72 -0.403778 5 Li pz 128 0.399810 7 Li px + 73 0.902708 5 Li s 131 -0.889805 7 Li s + 33 0.696240 2 H s 53 -0.689019 4 H s + 69 -0.452706 5 Li s 127 0.453368 7 Li s + 129 0.444421 7 Li py 71 -0.434986 5 Li py + 72 -0.405093 5 Li pz 128 0.401120 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.229819D-02 - MO Center= 6.6D-02, 6.0D-01, 5.4D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.216937D-02 + MO Center= 6.5D-02, 5.9D-01, 5.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.506373 5 Li s 131 3.501706 7 Li s - 14 -2.759313 1 Li s 102 -2.654899 6 Li s - 98 -1.346888 6 Li s 10 -1.302144 1 Li s - 75 -0.692685 5 Li py 133 -0.690144 7 Li py - 71 -0.561690 5 Li py 129 -0.563945 7 Li py + 73 3.444246 5 Li s 131 3.439569 7 Li s + 14 -2.707841 1 Li s 102 -2.588026 6 Li s + 98 -1.358359 6 Li s 10 -1.312707 1 Li s + 75 -0.689731 5 Li py 133 -0.687272 7 Li py + 71 -0.559481 5 Li py 129 -0.561965 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.027985D-02 - MO Center= -5.0D-02, -1.0D+00, -4.0D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.023952D-02 + MO Center= -5.1D-02, -1.0D+00, -4.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.648154 1 Li pz 11 0.638379 1 Li px - 101 -0.629008 6 Li pz 99 0.619488 6 Li px - 33 0.558040 2 H s 53 -0.557998 4 H s - 72 0.525438 5 Li pz 128 -0.516513 7 Li px - 130 0.500771 7 Li pz 70 -0.490567 5 Li px + 13 -0.652088 1 Li pz 11 0.642220 1 Li px + 101 -0.633044 6 Li pz 99 0.623379 6 Li px + 33 0.564870 2 H s 53 -0.564936 4 H s + 72 0.526069 5 Li pz 131 -0.523778 7 Li s + 128 -0.517347 7 Li px 130 0.501609 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.824481D-02 - MO Center= -4.9D-02, 7.5D-01, -4.5D-02, r^2= 3.7D+01 + Vector 19 Occ=0.000000D+00 E=-6.811834D-02 + MO Center= -5.0D-02, 7.5D-01, -4.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.976598 1 Li s 102 -1.921899 6 Li s - 150 1.865757 8 H s 43 -1.834909 3 H s - 10 -1.265792 1 Li s 98 1.258031 6 Li s - 128 -0.587209 7 Li px 70 -0.581624 5 Li px - 72 -0.577142 5 Li pz 130 -0.570286 7 Li pz + 14 2.200953 1 Li s 102 -2.149085 6 Li s + 150 1.887708 8 H s 43 -1.856935 3 H s + 10 -1.287379 1 Li s 98 1.280103 6 Li s + 128 -0.596584 7 Li px 70 -0.591050 5 Li px + 72 -0.586453 5 Li pz 130 -0.579621 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.163533D-02 + Vector 20 Occ=0.000000D+00 E=-6.158301D-02 MO Center= 1.2D-02, -1.1D+00, 7.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.089027 6 Li pz 103 -1.073715 6 Li px - 17 -1.067975 1 Li pz 101 1.064801 6 Li pz - 13 -1.050119 1 Li pz 15 1.049288 1 Li px - 99 -1.049881 6 Li px 11 1.032069 1 Li px - 70 0.691245 5 Li px 128 -0.685173 7 Li px + 101 1.070129 6 Li pz 105 1.067577 6 Li pz + 13 -1.055248 1 Li pz 99 -1.055161 6 Li px + 17 -1.047713 1 Li pz 103 -1.052388 6 Li px + 11 1.037046 1 Li px 15 1.029766 1 Li px + 70 0.693985 5 Li px 128 -0.687776 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.890359D-02 - MO Center= -7.7D-02, -1.4D+00, -8.6D-02, r^2= 3.2D+01 + Vector 21 Occ=0.000000D+00 E=-5.876954D-02 + MO Center= -7.4D-02, -1.4D+00, -8.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.556464 6 Li s 14 3.507729 1 Li s - 12 -1.251373 1 Li py 150 -1.218881 8 H s - 100 1.184827 6 Li py 43 1.154766 3 H s - 16 -1.108791 1 Li py 104 1.031476 6 Li py - 103 0.936237 6 Li px 105 0.933395 6 Li pz + 102 -3.404067 6 Li s 14 3.339549 1 Li s + 150 -1.283574 8 H s 12 -1.266095 1 Li py + 43 1.222330 3 H s 100 1.198254 6 Li py + 16 -1.068005 1 Li py 104 0.990532 6 Li py + 103 0.894961 6 Li px 105 0.892091 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.833010D-02 - MO Center= 7.3D-02, -5.9D-01, 1.5D-02, r^2= 5.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.811924D-02 + MO Center= 6.9D-02, -5.6D-01, 1.1D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.315014 6 Li s 73 -2.009717 5 Li s - 131 -2.000351 7 Li s 14 1.917166 1 Li s - 69 1.280256 5 Li s 127 1.272078 7 Li s - 10 -0.801638 1 Li s 43 -0.794125 3 H s - 98 -0.728667 6 Li s 72 0.687305 5 Li pz + 102 2.458432 6 Li s 73 -2.163802 5 Li s + 131 -2.160120 7 Li s 14 2.084447 1 Li s + 69 1.313172 5 Li s 127 1.304616 7 Li s + 10 -0.810216 1 Li s 43 -0.809110 3 H s + 98 -0.739620 6 Li s 72 0.698945 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.684708D-02 - MO Center= 4.1D-02, 3.7D+00, 9.3D-02, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.660239D-02 + MO Center= 4.2D-02, 3.6D+00, 9.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.309200 7 Li s 73 1.244491 5 Li s - 127 0.636319 7 Li s 69 -0.626781 5 Li s - 71 0.533695 5 Li py 129 -0.530831 7 Li py - 75 0.491932 5 Li py 133 -0.482076 7 Li py - 33 -0.470500 2 H s 53 0.455571 4 H s + 131 -1.407209 7 Li s 73 1.333573 5 Li s + 127 0.664880 7 Li s 69 -0.654827 5 Li s + 71 0.553558 5 Li py 129 -0.550563 7 Li py + 33 -0.487391 2 H s 53 0.471420 4 H s + 75 0.458513 5 Li py 133 -0.447044 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.287864D-02 - MO Center= 2.4D-01, -6.7D-01, 2.5D-01, r^2= 5.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.258133D-02 + MO Center= 2.3D-01, -6.2D-01, 2.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.347324 6 Li s 14 9.247246 1 Li s - 73 -8.879079 5 Li s 131 -8.847991 7 Li s - 10 2.304406 1 Li s 98 2.120203 6 Li s - 75 1.935001 5 Li py 133 1.921401 7 Li py - 134 1.376980 7 Li pz 74 1.347559 5 Li px + 102 9.633558 6 Li s 14 9.398101 1 Li s + 73 -9.088927 5 Li s 131 -9.063006 7 Li s + 10 2.370060 1 Li s 98 2.158006 6 Li s + 75 1.952938 5 Li py 133 1.939919 7 Li py + 134 1.405107 7 Li pz 74 1.374936 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.140002D-02 - MO Center= -3.5D-01, -3.5D-01, -3.4D-01, r^2= 3.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.121808D-02 + MO Center= -3.4D-01, -3.1D-01, -3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.577536 8 H s 43 4.418006 3 H s - 14 3.087978 1 Li s 102 -2.379657 6 Li s - 98 1.112886 6 Li s 10 -0.923098 1 Li s - 70 0.586613 5 Li px 130 0.577884 7 Li pz - 128 0.569620 7 Li px 72 0.559233 5 Li pz + 150 -4.601275 8 H s 43 4.431010 3 H s + 14 3.665407 1 Li s 102 -2.835247 6 Li s + 98 1.202817 6 Li s 10 -0.988829 1 Li s + 70 0.586150 5 Li px 130 0.577408 7 Li pz + 128 0.567107 7 Li px 72 0.556743 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.646091D-02 - MO Center= 4.5D-02, -4.7D-01, 4.2D-02, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.595714D-02 + MO Center= 6.4D-02, -1.2D+00, 5.7D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.825399 1 Li s 131 -2.724890 7 Li s - 73 -2.690081 5 Li s 102 2.606456 6 Li s - 98 1.356690 6 Li s 10 1.312897 1 Li s - 53 -1.138492 4 H s 33 -1.131880 2 H s - 15 1.044412 1 Li px 17 1.031782 1 Li pz + 14 5.240911 1 Li s 73 -4.961478 5 Li s + 131 -4.979427 7 Li s 102 4.823547 6 Li s + 98 1.916844 6 Li s 10 1.850305 1 Li s + 33 -1.737440 2 H s 53 -1.741965 4 H s + 15 1.318472 1 Li px 17 1.303341 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.564418D-02 - MO Center= 4.5D-02, -1.4D+00, 5.2D-02, r^2= 4.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.529977D-02 + MO Center= -3.2D-02, 4.2D-01, -2.3D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.318993 1 Li s 102 11.089926 6 Li s - 73 -11.006948 5 Li s 131 -10.867532 7 Li s - 104 2.966579 6 Li py 16 2.885599 1 Li py - 33 -2.682557 2 H s 53 -2.659991 4 H s - 98 2.551639 6 Li s 10 2.529311 1 Li s + 73 1.272534 5 Li s 14 -1.018681 1 Li s + 102 -1.003103 6 Li s 74 -0.888344 5 Li px + 132 0.825791 7 Li px 131 0.698149 7 Li s + 134 0.650925 7 Li pz 76 -0.599734 5 Li pz + 105 0.518609 6 Li pz 17 -0.444675 1 Li pz - Vector 28 Occ=0.000000D+00 E=-4.561871D-02 - MO Center= -2.3D-02, 4.4D-01, -2.5D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.529161D-02 + MO Center= 8.8D-03, -7.8D-01, 1.0D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 0.827177 7 Li pz 76 -0.777765 5 Li pz - 74 -0.730176 5 Li px 131 -0.701070 7 Li s - 132 0.686734 7 Li px 14 0.472237 1 Li s - 103 -0.461115 6 Li px 102 0.458741 6 Li s - 15 0.392306 1 Li px 105 0.367992 6 Li pz + 14 9.867645 1 Li s 102 9.636131 6 Li s + 73 -9.540732 5 Li s 131 -9.470231 7 Li s + 104 2.733961 6 Li py 16 2.682929 1 Li py + 33 -2.318089 2 H s 53 -2.306332 4 H s + 98 2.158956 6 Li s 10 2.136015 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.382558D-02 - MO Center= -1.8D-02, -1.2D+00, -3.9D-02, r^2= 4.2D+01 + Vector 29 Occ=0.000000D+00 E=-4.363784D-02 + MO Center= -1.6D-02, -1.1D+00, -3.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.216580 7 Li s 73 16.991583 5 Li s - 69 4.172386 5 Li s 127 -4.191028 7 Li s - 53 -2.598361 4 H s 33 2.566975 2 H s - 134 2.460327 7 Li pz 74 -2.382586 5 Li px - 76 2.371043 5 Li pz 132 -2.370313 7 Li px + 131 -16.971196 7 Li s 73 16.752169 5 Li s + 69 4.260388 5 Li s 127 -4.279647 7 Li s + 53 -2.589895 4 H s 33 2.559595 2 H s + 134 2.390308 7 Li pz 74 -2.316315 5 Li px + 76 2.302433 5 Li pz 132 -2.304364 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.266587D-02 - MO Center= -2.4D-02, -4.7D-02, -2.7D-02, r^2= 6.2D+01 + Vector 30 Occ=0.000000D+00 E=-4.213869D-02 + MO Center= -9.0D-03, -7.6D-02, -1.1D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 3.027688 8 H s 102 -2.970467 6 Li s - 43 -2.913113 3 H s 14 2.729654 1 Li s - 98 -1.329775 6 Li s 10 1.209271 1 Li s - 100 -0.919643 6 Li py 132 0.910794 7 Li px - 76 0.897500 5 Li pz 74 0.891024 5 Li px + 102 -3.373262 6 Li s 14 3.210026 1 Li s + 150 2.980934 8 H s 43 -2.875304 3 H s + 98 -1.355074 6 Li s 10 1.267620 1 Li s + 132 0.911571 7 Li px 74 0.902272 5 Li px + 100 -0.904258 6 Li py 76 0.895855 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.998384D-02 - MO Center= 6.6D-02, 9.4D-01, 3.1D-03, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.910293D-02 + MO Center= 8.5D-02, 9.5D-01, -1.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.199974 1 Li s 73 -10.948232 5 Li s - 131 -10.869445 7 Li s 102 10.804689 6 Li s - 75 2.581918 5 Li py 133 2.539608 7 Li py - 104 2.017192 6 Li py 16 1.983255 1 Li py - 134 0.965948 7 Li pz 74 0.940944 5 Li px + 14 11.262558 1 Li s 73 -10.953012 5 Li s + 131 -10.905207 7 Li s 102 10.784153 6 Li s + 75 2.587530 5 Li py 133 2.541713 7 Li py + 104 2.014959 6 Li py 16 1.991413 1 Li py + 134 0.986185 7 Li pz 74 0.952692 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.905284D-02 - MO Center= -2.9D-02, -5.0D-01, 4.4D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.842750D-02 + MO Center= -4.5D-02, -5.9D-01, 5.8D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.649279 5 Li s 133 -1.586111 7 Li py - 75 1.540949 5 Li py 131 -1.513357 7 Li s - 69 -1.487827 5 Li s 127 1.488260 7 Li s - 76 1.298609 5 Li pz 132 -1.258881 7 Li px - 74 -1.234396 5 Li px 134 1.234692 7 Li pz + 73 2.322253 5 Li s 131 -2.141183 7 Li s + 133 -1.461200 7 Li py 75 1.404439 5 Li py + 76 1.355791 5 Li pz 69 -1.320955 5 Li s + 127 1.320478 7 Li s 132 -1.313251 7 Li px + 74 -1.296101 5 Li px 134 1.293285 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.882839D-02 - MO Center= 8.3D-03, 1.7D-02, 8.4D-03, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.819578D-02 + MO Center= -1.0D-03, 1.4D-02, -1.0D-03, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.979653 6 Li s 14 54.092796 1 Li s - 15 7.776590 1 Li px 17 7.683529 1 Li pz - 103 7.717098 6 Li px 105 7.566828 6 Li pz - 104 -5.160443 6 Li py 16 4.487929 1 Li py - 132 2.669869 7 Li px 76 2.628962 5 Li pz + 102 -54.944440 6 Li s 14 54.206287 1 Li s + 15 7.758516 1 Li px 17 7.652872 1 Li pz + 103 7.678744 6 Li px 105 7.516033 6 Li pz + 104 -5.240141 6 Li py 16 4.602157 1 Li py + 132 2.711208 7 Li px 76 2.653286 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.469900D-02 - MO Center= -2.5D-02, -6.5D-01, -3.2D-02, r^2= 8.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.401425D-02 + MO Center= -5.1D-02, -6.7D-01, -5.8D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.721273 7 Li s 73 14.543942 5 Li s - 75 -4.549559 5 Li py 133 4.570174 7 Li py - 17 3.405911 1 Li pz 15 -3.345647 1 Li px - 105 3.276767 6 Li pz 103 -3.257163 6 Li px - 69 -2.671301 5 Li s 127 2.676747 7 Li s + 131 -14.643144 7 Li s 73 14.454197 5 Li s + 75 -4.540020 5 Li py 133 4.562595 7 Li py + 17 3.496519 1 Li pz 15 -3.417662 1 Li px + 105 3.200196 6 Li pz 103 -3.167615 6 Li px + 69 -2.622696 5 Li s 127 2.625514 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.381463D-02 - MO Center= 2.9D-02, -3.4D-01, -3.8D-02, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.323860D-02 + MO Center= 4.2D-02, -3.2D-01, 3.1D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.816380 6 Li px 17 4.735753 1 Li pz - 105 -3.825921 6 Li pz 15 -3.615035 1 Li px - 76 -3.180005 5 Li pz 74 -3.114256 5 Li px - 132 2.884919 7 Li px 134 2.753055 7 Li pz - 14 2.110478 1 Li s 102 -2.010676 6 Li s + 103 4.441242 6 Li px 105 -4.334065 6 Li pz + 17 4.255119 1 Li pz 15 -4.024296 1 Li px + 132 3.033659 7 Li px 74 -3.011466 5 Li px + 76 -3.020347 5 Li pz 134 2.911298 7 Li pz + 101 0.778965 6 Li pz 99 -0.750317 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.376633D-02 - MO Center= -6.0D-02, -1.5D+00, 4.8D-04, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.285967D-02 + MO Center= -3.1D-02, -1.5D+00, -2.9D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.706219 1 Li s 102 -20.323525 6 Li s - 105 5.752594 6 Li pz 15 5.723312 1 Li px - 103 4.957720 6 Li px 17 4.792866 1 Li pz - 16 -3.783317 1 Li py 104 3.512257 6 Li py - 132 -2.017911 7 Li px 134 -1.927697 7 Li pz + 14 22.862252 1 Li s 102 -22.533039 6 Li s + 15 5.688892 1 Li px 105 5.680668 6 Li pz + 103 5.631796 6 Li px 17 5.446099 1 Li pz + 16 -3.611917 1 Li py 104 3.309755 6 Li py + 98 -2.150928 6 Li s 10 2.097560 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.279464D-02 - MO Center= 1.5D-01, 2.4D+00, -5.0D-02, r^2= 8.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.243698D-02 + MO Center= 1.3D-01, 2.5D+00, -5.5D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.788226 5 Li s 131 -23.066943 7 Li s - 74 -4.941661 5 Li px 134 4.909147 7 Li pz - 76 4.852455 5 Li pz 132 -4.683583 7 Li px - 75 -3.305462 5 Li py 133 3.127313 7 Li py - 33 -2.128023 2 H s 53 2.064435 4 H s + 73 23.894421 5 Li s 131 -23.271870 7 Li s + 74 -4.935142 5 Li px 134 4.909607 7 Li pz + 76 4.878695 5 Li pz 132 -4.732016 7 Li px + 75 -3.335326 5 Li py 133 3.173061 7 Li py + 33 -2.134345 2 H s 53 2.083312 4 H s - Vector 38 Occ=0.000000D+00 E=-2.208973D-02 - MO Center= -1.3D-01, 6.7D-01, 8.6D-02, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.162624D-02 + MO Center= -1.1D-01, 8.1D-01, 8.3D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.305627 1 Li s 131 -23.783923 7 Li s - 73 -23.099113 5 Li s 102 22.786496 6 Li s - 16 4.951539 1 Li py 104 4.883400 6 Li py - 133 4.011047 7 Li py 75 3.974542 5 Li py - 134 3.902142 7 Li pz 74 3.676221 5 Li px + 14 24.247550 1 Li s 131 -23.735538 7 Li s + 73 -23.133365 5 Li s 102 22.842031 6 Li s + 16 4.924187 1 Li py 104 4.883037 6 Li py + 133 4.018143 7 Li py 75 3.994029 5 Li py + 134 3.907007 7 Li pz 74 3.683680 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.792101D-02 - MO Center= -1.8D-02, 7.9D-02, -9.3D-03, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.735805D-02 + MO Center= -1.5D-02, -2.1D-02, -2.1D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.242886 5 Li s 14 9.156312 1 Li s - 131 -9.172763 7 Li s 102 8.892561 6 Li s - 69 -3.780213 5 Li s 127 -3.791142 7 Li s - 104 2.343510 6 Li py 16 2.260075 1 Li py - 33 2.159410 2 H s 53 2.149778 4 H s + 73 -9.798773 5 Li s 14 9.665349 1 Li s + 131 -9.705304 7 Li s 102 9.469366 6 Li s + 69 -3.767103 5 Li s 127 -3.778208 7 Li s + 104 2.460528 6 Li py 16 2.382232 1 Li py + 33 2.196687 2 H s 53 2.185357 4 H s - Vector 40 Occ=0.000000D+00 E=-1.345918D-02 - MO Center= 1.3D-02, -3.2D-01, 1.2D-02, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.314138D-02 + MO Center= 1.3D-02, -3.0D-01, 1.2D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.601837 1 Li s 102 -46.511310 6 Li s - 10 11.912036 1 Li s 98 -11.747964 6 Li s - 15 6.250904 1 Li px 17 6.172510 1 Li pz - 103 6.104058 6 Li px 105 5.982667 6 Li pz - 104 -5.043738 6 Li py 16 4.591300 1 Li py + 14 45.369842 1 Li s 102 -45.425642 6 Li s + 10 11.864219 1 Li s 98 -11.697832 6 Li s + 15 6.015754 1 Li px 17 5.944553 1 Li pz + 103 5.884271 6 Li px 105 5.769160 6 Li pz + 104 -5.094784 6 Li py 16 4.627311 1 Li py - Vector 41 Occ=0.000000D+00 E=-8.765428D-03 - MO Center= -2.9D-02, -1.9D+00, -4.3D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-8.397231D-03 + MO Center= -3.0D-02, -2.0D+00, -4.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.273499 6 Li s 73 -12.982332 5 Li s - 131 -13.001617 7 Li s 14 12.136039 1 Li s - 69 -4.935240 5 Li s 127 -4.939122 7 Li s - 98 3.554683 6 Li s 100 2.802608 6 Li py - 10 2.683365 1 Li s 75 2.683000 5 Li py + 102 13.866330 6 Li s 73 -12.639030 5 Li s + 131 -12.658912 7 Li s 14 11.867516 1 Li s + 69 -4.975865 5 Li s 127 -4.979294 7 Li s + 98 3.587355 6 Li s 100 2.811495 6 Li py + 10 2.741663 1 Li s 12 2.650235 1 Li py - Vector 42 Occ=0.000000D+00 E=-1.525909D-03 - MO Center= 9.3D-03, 4.6D-01, 3.6D-03, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.155854D-03 + MO Center= 1.1D-02, 4.7D-01, 5.6D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.248858 6 Li s 10 2.218536 1 Li s - 33 -1.997680 2 H s 53 -1.990629 4 H s - 73 -1.563035 5 Li s 131 -1.541769 7 Li s - 69 1.011550 5 Li s 127 1.015656 7 Li s - 103 0.975503 6 Li px 15 -0.967272 1 Li px + 98 2.266245 6 Li s 10 2.246270 1 Li s + 33 -2.060139 2 H s 53 -2.052702 4 H s + 73 -1.490922 5 Li s 131 -1.470235 7 Li s + 69 1.083608 5 Li s 127 1.087864 7 Li s + 103 0.999057 6 Li px 15 -0.978770 1 Li px - Vector 43 Occ=0.000000D+00 E= 4.752910D-03 - MO Center= 1.2D-01, -2.3D-01, 1.2D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 4.991043D-03 + MO Center= 1.1D-01, -2.4D-01, 1.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.180505 5 Li s 131 -2.181944 7 Li s - 17 0.928766 1 Li pz 15 -0.923164 1 Li px - 101 0.879237 6 Li pz 99 -0.858820 6 Li px - 76 0.828980 5 Li pz 132 -0.826205 7 Li px - 128 0.774027 7 Li px 72 -0.766578 5 Li pz + 73 1.999182 5 Li s 131 -1.998779 7 Li s + 17 0.922863 1 Li pz 15 -0.917379 1 Li px + 101 0.873366 6 Li pz 99 -0.852606 6 Li px + 76 0.798277 5 Li pz 132 -0.795301 7 Li px + 128 0.771184 7 Li px 72 -0.763671 5 Li pz - Vector 44 Occ=0.000000D+00 E= 5.547414D-03 - MO Center= -1.5D-01, 4.8D-01, -1.4D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.835970D-03 + MO Center= -1.4D-01, 4.7D-01, -1.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.526371 5 Li s 131 -16.528102 7 Li s - 33 -3.660937 2 H s 53 3.653273 4 H s - 134 3.032612 7 Li pz 74 -2.982827 5 Li px - 76 2.879176 5 Li pz 132 -2.840355 7 Li px - 127 1.907992 7 Li s 69 -1.874895 5 Li s + 73 16.524809 5 Li s 131 -16.525375 7 Li s + 33 -3.701622 2 H s 53 3.692749 4 H s + 134 3.025148 7 Li pz 74 -2.974788 5 Li px + 76 2.880865 5 Li pz 132 -2.841353 7 Li px + 127 1.841020 7 Li s 69 -1.803855 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.146611D-03 - MO Center= -1.4D-01, 1.5D-01, -1.3D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 7.382465D-03 + MO Center= -1.3D-01, 1.7D-01, -1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.927804 5 Li s 127 5.894343 7 Li s - 33 -3.096056 2 H s 53 -3.097243 4 H s - 14 -3.066367 1 Li s 71 -2.151846 5 Li py - 129 -2.147693 7 Li py 10 -1.753241 1 Li s - 12 -1.407669 1 Li py 102 -1.336732 6 Li s + 69 5.899351 5 Li s 127 5.864696 7 Li s + 33 -3.062210 2 H s 53 -3.066563 4 H s + 14 -2.793569 1 Li s 71 -2.159201 5 Li py + 129 -2.155622 7 Li py 10 -1.704967 1 Li s + 102 -1.395217 6 Li s 12 -1.378698 1 Li py - Vector 46 Occ=0.000000D+00 E= 8.028496D-03 - MO Center= 1.2D-01, -4.6D-01, 1.2D-01, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 8.344010D-03 + MO Center= 1.2D-01, -4.8D-01, 1.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.807971 6 Li s 14 6.270071 1 Li s - 98 -5.013320 6 Li s 10 4.661963 1 Li s - 99 2.471513 6 Li px 101 2.424432 6 Li pz - 150 -2.283478 8 H s 43 2.232235 3 H s - 11 2.191025 1 Li px 13 2.170035 1 Li pz + 102 -6.333995 6 Li s 14 5.902649 1 Li s + 98 -5.003345 6 Li s 10 4.666454 1 Li s + 99 2.455750 6 Li px 101 2.408935 6 Li pz + 150 -2.303698 8 H s 43 2.237711 3 H s + 11 2.197110 1 Li px 13 2.176098 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.037687D-02 - MO Center= 3.4D-02, 6.9D-01, 2.9D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.062960D-02 + MO Center= 3.4D-02, 7.0D-01, 3.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.549256 7 Li s 73 12.384727 5 Li s - 75 -2.904684 5 Li py 133 2.911146 7 Li py - 127 -2.195175 7 Li s 130 2.179816 7 Li pz - 70 -2.123607 5 Li px 72 2.121856 5 Li pz - 128 -2.106846 7 Li px 69 2.086211 5 Li s + 131 -12.239297 7 Li s 73 12.076324 5 Li s + 75 -2.899643 5 Li py 133 2.906731 7 Li py + 127 -2.235165 7 Li s 130 2.179552 7 Li pz + 69 2.127815 5 Li s 70 -2.123172 5 Li px + 72 2.121772 5 Li pz 128 -2.106343 7 Li px - Vector 48 Occ=0.000000D+00 E= 1.700233D-02 - MO Center= 5.8D-03, 3.2D-01, -1.3D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.736746D-02 + MO Center= 6.5D-03, 3.3D-01, -1.3D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.244047 1 Li s 102 14.835132 6 Li s - 73 -14.335227 5 Li s 131 -14.366440 7 Li s - 69 -4.286429 5 Li s 127 -4.267635 7 Li s - 43 4.012065 3 H s 150 3.722110 8 H s - 104 2.971880 6 Li py 16 2.923495 1 Li py + 14 15.351213 1 Li s 102 14.947059 6 Li s + 73 -14.439148 5 Li s 131 -14.478969 7 Li s + 69 -4.325732 5 Li s 127 -4.303417 7 Li s + 43 4.027168 3 H s 150 3.736405 8 H s + 104 2.992258 6 Li py 16 2.941433 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.260067D-02 - MO Center= -3.3D-03, -1.5D-01, -1.1D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.269566D-02 + MO Center= -3.3D-03, -1.4D-01, -1.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.853292 5 Li s 131 -19.789734 7 Li s - 69 -4.109567 5 Li s 127 4.092070 7 Li s - 134 3.147281 7 Li pz 53 -3.108926 4 H s - 74 -3.091101 5 Li px 33 3.067789 2 H s - 76 3.053012 5 Li pz 132 -3.011687 7 Li px + 73 20.052476 5 Li s 131 -19.976550 7 Li s + 69 -4.112632 5 Li s 127 4.100930 7 Li s + 134 3.179318 7 Li pz 74 -3.124534 5 Li px + 53 -3.081988 4 H s 76 3.085820 5 Li pz + 33 3.039554 2 H s 132 -3.043802 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.879731D-02 - MO Center= -1.0D-02, -1.3D-01, 7.4D-03, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.884296D-02 + MO Center= -9.5D-03, -1.4D-01, 7.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.544230 5 Li s 127 6.572069 7 Li s - 98 -4.591595 6 Li s 10 -4.426288 1 Li s - 33 3.516826 2 H s 53 3.503018 4 H s - 43 -3.237384 3 H s 150 -3.063635 8 H s - 72 1.397922 5 Li pz 128 1.379953 7 Li px + 69 6.537406 5 Li s 127 6.565282 7 Li s + 98 -4.583765 6 Li s 10 -4.423187 1 Li s + 33 3.512119 2 H s 53 3.498299 4 H s + 43 -3.222723 3 H s 150 -3.046777 8 H s + 72 1.390737 5 Li pz 128 1.372895 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.467634D-02 - MO Center= 5.0D-03, -9.8D-01, 8.5D-04, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.475955D-02 + MO Center= 4.1D-03, -9.8D-01, 5.8D-06, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -51.994416 6 Li s 14 51.583426 1 Li s - 10 -9.316234 1 Li s 98 9.266623 6 Li s - 15 7.371652 1 Li px 17 7.278122 1 Li pz - 103 7.314044 6 Li px 105 7.172685 6 Li pz - 104 -4.040743 6 Li py 16 3.472398 1 Li py + 102 -52.094593 6 Li s 14 51.679656 1 Li s + 10 -9.302897 1 Li s 98 9.245241 6 Li s + 15 7.380242 1 Li px 17 7.289500 1 Li pz + 103 7.322628 6 Li px 105 7.184065 6 Li pz + 104 -4.052111 6 Li py 16 3.482636 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.981132D-02 - MO Center= 1.8D-02, 1.2D+00, 8.4D-03, r^2= 2.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.985803D-02 + MO Center= 1.7D-02, 1.2D+00, 8.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.178047 1 Li s 102 -6.670370 6 Li s - 150 -6.250558 8 H s 43 5.989433 3 H s - 149 2.043757 8 H s 42 -1.985087 3 H s - 15 1.828312 1 Li px 17 1.810825 1 Li pz - 103 1.568687 6 Li px 105 1.524952 6 Li pz + 14 9.225372 1 Li s 102 -6.750305 6 Li s + 150 -6.246169 8 H s 43 5.995394 3 H s + 149 2.041893 8 H s 42 -1.984406 3 H s + 15 1.840280 1 Li px 17 1.822669 1 Li pz + 103 1.584536 6 Li px 105 1.540763 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.166044D-02 - MO Center= -3.1D-02, -9.5D-01, -3.5D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.173517D-02 + MO Center= -3.0D-02, -9.4D-01, -3.3D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.464698 6 Li s 14 15.646868 1 Li s - 73 -15.606691 5 Li s 131 -15.646990 7 Li s - 69 9.952122 5 Li s 127 9.980703 7 Li s - 10 -8.309920 1 Li s 98 -8.335463 6 Li s - 43 -4.526761 3 H s 150 -3.459110 8 H s + 102 16.568141 6 Li s 14 15.688832 1 Li s + 73 -15.680153 5 Li s 131 -15.717494 7 Li s + 69 9.939857 5 Li s 127 9.970336 7 Li s + 10 -8.297175 1 Li s 98 -8.334095 6 Li s + 43 -4.514605 3 H s 150 -3.465187 8 H s - Vector 54 Occ=0.000000D+00 E= 4.366133D-02 - MO Center= -6.5D-02, -3.9D-01, -7.0D-02, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.375101D-02 + MO Center= -6.6D-02, -3.9D-01, -7.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.740285 5 Li s 131 -7.736112 7 Li s - 69 -5.230229 5 Li s 127 5.178841 7 Li s - 71 2.324543 5 Li py 129 -2.310124 7 Li py - 75 -2.173164 5 Li py 133 2.165933 7 Li py - 17 1.622738 1 Li pz 15 -1.592587 1 Li px + 73 7.820375 5 Li s 131 -7.807946 7 Li s + 69 -5.233387 5 Li s 127 5.177635 7 Li s + 71 2.328999 5 Li py 129 -2.314090 7 Li py + 75 -2.199936 5 Li py 133 2.191355 7 Li py + 17 1.643780 1 Li pz 15 -1.609585 1 Li px - Vector 55 Occ=0.000000D+00 E= 4.432177D-02 - MO Center= 4.4D-02, -2.1D-02, 5.1D-02, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.442278D-02 + MO Center= 4.5D-02, -2.1D-02, 5.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.080107 6 Li pz 103 -2.045606 6 Li px - 17 -1.897251 1 Li pz 15 1.870810 1 Li px - 101 -1.721786 6 Li pz 99 1.680547 6 Li px - 13 1.579685 1 Li pz 11 -1.569689 1 Li px - 132 -1.518976 7 Li px 76 1.492355 5 Li pz + 105 2.098111 6 Li pz 103 -2.063117 6 Li px + 17 -1.910037 1 Li pz 15 1.882901 1 Li px + 101 -1.724770 6 Li pz 99 1.683469 6 Li px + 13 1.580279 1 Li pz 11 -1.570135 1 Li px + 132 -1.530423 7 Li px 76 1.504229 5 Li pz - Vector 56 Occ=0.000000D+00 E= 5.318557D-02 + Vector 56 Occ=0.000000D+00 E= 5.331218D-02 MO Center= -3.4D-02, -1.2D+00, -3.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.193616 6 Li s 14 3.964265 1 Li s - 12 2.633098 1 Li py 100 -2.595013 6 Li py - 16 -2.080994 1 Li py 104 1.929692 6 Li py - 150 1.920284 8 H s 10 1.896545 1 Li s - 43 -1.844451 3 H s 98 -1.803176 6 Li s + 102 -4.284235 6 Li s 14 4.062718 1 Li s + 12 2.637074 1 Li py 100 -2.599176 6 Li py + 16 -2.100645 1 Li py 104 1.949403 6 Li py + 150 1.907568 8 H s 10 1.896533 1 Li s + 43 -1.831574 3 H s 98 -1.804900 6 Li s - Vector 57 Occ=0.000000D+00 E= 6.830534D-02 - MO Center= -1.1D-02, 3.0D-02, 3.4D-02, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.837602D-02 + MO Center= -1.1D-02, 3.7D-02, 3.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.985262 1 Li s 73 -6.901748 5 Li s - 102 6.539641 6 Li s 131 -6.336805 7 Li s - 33 6.073820 2 H s 53 5.889936 4 H s - 98 -2.532552 6 Li s 10 -2.480695 1 Li s - 127 -2.139694 7 Li s 69 -2.023463 5 Li s + 14 7.008473 1 Li s 73 -6.929241 5 Li s + 102 6.570089 6 Li s 131 -6.362994 7 Li s + 33 6.073403 2 H s 53 5.889549 4 H s + 98 -2.546236 6 Li s 10 -2.490666 1 Li s + 127 -2.120861 7 Li s 69 -2.004784 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.000143D-02 - MO Center= 5.6D-03, -6.2D-01, -3.6D-02, r^2= 2.4D+01 + Vector 58 Occ=0.000000D+00 E= 7.006133D-02 + MO Center= 5.5D-03, -6.3D-01, -3.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.801415 7 Li s 73 10.420597 5 Li s - 53 3.784863 4 H s 33 -3.463372 2 H s - 134 2.114124 7 Li pz 69 -2.089161 5 Li s - 74 -2.016856 5 Li px 132 -2.016880 7 Li px - 76 1.987336 5 Li pz 127 1.977200 7 Li s + 131 -10.802007 7 Li s 73 10.422126 5 Li s + 53 3.786120 4 H s 33 -3.464872 2 H s + 134 2.115665 7 Li pz 69 -2.082990 5 Li s + 74 -2.018042 5 Li px 132 -2.018184 7 Li px + 76 1.989027 5 Li pz 127 1.971640 7 Li s - Vector 59 Occ=0.000000D+00 E= 7.784901D-02 - MO Center= -1.1D-02, -4.9D-01, -9.5D-03, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.794125D-02 + MO Center= -1.1D-02, -4.9D-01, -9.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.949291 1 Li s 102 -19.007117 6 Li s - 10 10.233890 1 Li s 98 -10.111611 6 Li s - 11 3.433867 1 Li px 13 3.390707 1 Li pz - 99 3.396331 6 Li px 101 3.330285 6 Li pz - 15 2.449839 1 Li px 17 2.416675 1 Li pz + 14 18.962383 1 Li s 102 -19.027548 6 Li s + 10 10.242746 1 Li s 98 -10.118606 6 Li s + 11 3.438458 1 Li px 13 3.395566 1 Li pz + 99 3.400834 6 Li px 101 3.335069 6 Li pz + 15 2.447163 1 Li px 17 2.414767 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.013445D-02 - MO Center= -5.3D-03, -3.7D-01, -3.8D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.019581D-02 + MO Center= -5.5D-03, -3.7D-01, -3.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.406330 5 Li s 127 7.424845 7 Li s - 102 -4.330853 6 Li s 73 3.703658 5 Li s - 14 -3.671625 1 Li s 131 3.679443 7 Li s - 98 -3.415497 6 Li s 10 -2.983376 1 Li s - 43 -2.773645 3 H s 150 -2.327010 8 H s + 69 7.411688 5 Li s 127 7.430363 7 Li s + 102 -4.351869 6 Li s 73 3.721114 5 Li s + 14 -3.685033 1 Li s 131 3.695465 7 Li s + 98 -3.416389 6 Li s 10 -2.983825 1 Li s + 43 -2.775466 3 H s 150 -2.328697 8 H s - Vector 61 Occ=0.000000D+00 E= 1.392684D-01 + Vector 61 Occ=0.000000D+00 E= 1.392711D-01 MO Center= 8.5D-03, 4.9D-01, 8.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.804943 5 Li dxy 142 -0.795615 7 Li dxy - 145 -0.793538 7 Li dyz 87 0.779461 5 Li dyz - 88 0.291579 5 Li dzz 141 -0.287571 7 Li dxx - 83 -0.256343 5 Li dxx 146 0.251709 7 Li dzz - 97 -0.219773 6 Li pz 116 0.219638 6 Li dyz + 84 0.804889 5 Li dxy 142 -0.795598 7 Li dxy + 145 -0.793525 7 Li dyz 87 0.779479 5 Li dyz + 88 0.291652 5 Li dzz 141 -0.287627 7 Li dxx + 83 -0.256377 5 Li dxx 146 0.251758 7 Li dzz + 97 -0.219784 6 Li pz 116 0.219663 6 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.398301D-01 + Vector 62 Occ=0.000000D+00 E= 1.398622D-01 MO Center= -3.0D-03, -4.2D-01, -7.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.029045 6 Li s 10 1.930993 1 Li s - 131 -1.559372 7 Li s 73 -1.550640 5 Li s - 102 1.554000 6 Li s 14 1.427713 1 Li s - 100 1.189756 6 Li py 12 1.121577 1 Li py - 94 -1.069892 6 Li s 6 -1.063568 1 Li s + 98 2.031156 6 Li s 10 1.932651 1 Li s + 131 -1.557260 7 Li s 73 -1.548687 5 Li s + 102 1.551503 6 Li s 14 1.426349 1 Li s + 100 1.190975 6 Li py 12 1.122690 1 Li py + 94 -1.070450 6 Li s 6 -1.064186 1 Li s - Vector 63 Occ=0.000000D+00 E= 1.560341D-01 + Vector 63 Occ=0.000000D+00 E= 1.560366D-01 MO Center= 1.7D-03, 3.3D-01, -4.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.565709 4 H s 33 2.546288 2 H s - 131 1.051214 7 Li s 73 -1.043532 5 Li s - 85 -0.686878 5 Li dxz 143 0.679347 7 Li dxz - 69 0.634409 5 Li s 127 -0.634094 7 Li s - 144 -0.619308 7 Li dyy 86 0.616183 5 Li dyy + 53 -2.565351 4 H s 33 2.545940 2 H s + 131 1.053341 7 Li s 73 -1.045733 5 Li s + 85 -0.686841 5 Li dxz 143 0.679303 7 Li dxz + 69 0.634303 5 Li s 127 -0.634000 7 Li s + 144 -0.619390 7 Li dyy 86 0.616262 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.640451D-01 + Vector 64 Occ=0.000000D+00 E= 1.640504D-01 MO Center= -3.8D-02, -1.3D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.521901 5 Li dzz 141 0.522625 7 Li dxx - 28 -0.497532 1 Li dyz 25 0.488327 1 Li dxy - 83 0.482068 5 Li dxx 146 -0.482711 7 Li dzz - 116 0.437591 6 Li dyz 9 0.434356 1 Li pz - 97 -0.432756 6 Li pz 7 -0.430316 1 Li px + 88 -0.521825 5 Li dzz 141 0.522548 7 Li dxx + 28 -0.497516 1 Li dyz 25 0.488309 1 Li dxy + 83 0.482094 5 Li dxx 146 -0.482736 7 Li dzz + 116 0.437660 6 Li dyz 9 0.434468 1 Li pz + 97 -0.432867 6 Li pz 7 -0.430425 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.718199D-01 + Vector 65 Occ=0.000000D+00 E= 1.718228D-01 MO Center= -2.8D-02, -3.7D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.315485 6 Li s 14 3.293671 1 Li s - 150 -1.802069 8 H s 43 1.712070 3 H s - 149 -1.368459 8 H s 42 1.351252 3 H s - 27 -0.757070 1 Li dyy 115 0.715585 6 Li dyy - 84 0.561020 5 Li dxy 145 0.556884 7 Li dyz + 102 -3.316784 6 Li s 14 3.294813 1 Li s + 150 -1.801965 8 H s 43 1.711748 3 H s + 149 -1.368669 8 H s 42 1.351330 3 H s + 27 -0.757069 1 Li dyy 115 0.715733 6 Li dyy + 84 0.560894 5 Li dxy 145 0.556739 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.739060D-01 + Vector 66 Occ=0.000000D+00 E= 1.739152D-01 MO Center= 3.7D-02, 2.7D-02, 3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.592314 2 H s 53 -1.587055 4 H s - 145 0.633916 7 Li dyz 84 -0.615534 5 Li dxy - 69 0.596024 5 Li s 127 -0.598810 7 Li s - 142 -0.578842 7 Li dxy 87 0.575619 5 Li dyz - 86 -0.555080 5 Li dyy 144 0.546738 7 Li dyy + 33 1.592390 2 H s 53 -1.587141 4 H s + 145 0.634105 7 Li dyz 84 -0.615714 5 Li dxy + 69 0.595533 5 Li s 127 -0.598293 7 Li s + 142 -0.578950 7 Li dxy 87 0.575739 5 Li dyz + 86 -0.554945 5 Li dyy 144 0.546600 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.928071D-01 + Vector 67 Occ=0.000000D+00 E= 1.928160D-01 MO Center= -1.6D-02, -1.9D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.087957 5 Li s 127 3.096317 7 Li s - 43 -1.846399 3 H s 150 -1.694825 8 H s - 10 -1.064760 1 Li s 98 -1.003857 6 Li s - 26 0.966938 1 Li dxz 114 0.971745 6 Li dxz - 126 -0.688841 7 Li pz 66 -0.675692 5 Li px + 69 3.089257 5 Li s 127 3.097598 7 Li s + 43 -1.847152 3 H s 150 -1.695336 8 H s + 10 -1.065406 1 Li s 98 -1.004486 6 Li s + 114 0.971744 6 Li dxz 26 0.966867 1 Li dxz + 126 -0.688863 7 Li pz 66 -0.675713 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.072801D-01 + Vector 68 Occ=0.000000D+00 E= 2.072855D-01 MO Center= 4.1D-02, -7.4D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.341182 6 Li s 10 4.262133 1 Li s - 69 -2.893063 5 Li s 32 -2.767289 2 H s - 127 -2.758506 7 Li s 52 -2.729104 4 H s - 14 -1.786730 1 Li s 131 1.665482 7 Li s - 73 1.651198 5 Li s 102 -1.567828 6 Li s + 98 4.342366 6 Li s 10 4.262407 1 Li s + 69 -2.892646 5 Li s 32 -2.767596 2 H s + 127 -2.758639 7 Li s 52 -2.729558 4 H s + 14 -1.789690 1 Li s 131 1.669887 7 Li s + 73 1.655846 5 Li s 102 -1.573916 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.105928D-01 + Vector 69 Occ=0.000000D+00 E= 2.106106D-01 MO Center= -1.6D-03, 6.9D-01, 1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.043546 7 Li s 69 2.934785 5 Li s - 33 -1.615308 2 H s 53 1.558017 4 H s - 143 1.420566 7 Li dxz 85 -1.404302 5 Li dxz - 130 1.348651 7 Li pz 72 1.320919 5 Li pz - 128 -1.323827 7 Li px 70 -1.301926 5 Li px + 127 -3.044256 7 Li s 69 2.936046 5 Li s + 33 -1.615068 2 H s 53 1.558026 4 H s + 143 1.420654 7 Li dxz 85 -1.404471 5 Li dxz + 130 1.349250 7 Li pz 72 1.321629 5 Li pz + 128 -1.324409 7 Li px 70 -1.302635 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.161953D-01 + Vector 70 Occ=0.000000D+00 E= 2.162036D-01 MO Center= -1.4D-02, -3.6D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.863475 1 Li s 102 -4.785962 6 Li s - 10 -1.818569 1 Li s 98 1.736159 6 Li s - 7 -1.564055 1 Li px 9 -1.542378 1 Li pz - 95 -1.526931 6 Li px 97 -1.498875 6 Li pz - 6 -1.060447 1 Li s 43 1.041520 3 H s + 14 4.864947 1 Li s 102 -4.786906 6 Li s + 10 -1.818844 1 Li s 98 1.735387 6 Li s + 7 -1.564097 1 Li px 9 -1.542417 1 Li pz + 95 -1.526823 6 Li px 97 -1.498767 6 Li pz + 6 -1.060418 1 Li s 43 1.041800 3 H s - Vector 71 Occ=0.000000D+00 E= 2.245721D-01 + Vector 71 Occ=0.000000D+00 E= 2.245798D-01 MO Center= -1.5D-02, -9.4D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.905902 6 Li dxx 24 0.897119 1 Li dxx - 117 -0.900009 6 Li dzz 29 -0.893576 1 Li dzz - 28 0.348514 1 Li dyz 25 -0.336468 1 Li dxy - 88 -0.325960 5 Li dzz 146 -0.319694 7 Li dzz - 141 0.315212 7 Li dxx 83 0.310160 5 Li dxx + 112 0.905848 6 Li dxx 24 0.897047 1 Li dxx + 117 -0.900139 6 Li dzz 29 -0.893669 1 Li dzz + 28 0.348587 1 Li dyz 25 -0.336346 1 Li dxy + 88 -0.325787 5 Li dzz 146 -0.319567 7 Li dzz + 141 0.315444 7 Li dxx 83 0.310448 5 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.247369D-01 + Vector 72 Occ=0.000000D+00 E= 2.247543D-01 MO Center= -1.4D-02, -1.7D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.969267 5 Li s 127 2.981906 7 Li s - 53 -2.454787 4 H s 33 -2.427978 2 H s - 32 -1.014836 2 H s 52 -1.015713 4 H s - 26 -0.971481 1 Li dxz 114 -0.957975 6 Li dxz - 71 -0.885429 5 Li py 129 -0.879020 7 Li py + 69 2.970438 5 Li s 127 2.983035 7 Li s + 53 -2.454476 4 H s 33 -2.427703 2 H s + 32 -1.014339 2 H s 52 -1.015237 4 H s + 26 -0.971564 1 Li dxz 114 -0.958103 6 Li dxz + 71 -0.885953 5 Li py 129 -0.879544 7 Li py - Vector 73 Occ=0.000000D+00 E= 2.470109D-01 + Vector 73 Occ=0.000000D+00 E= 2.470214D-01 MO Center= -2.0D-02, -2.1D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.576031 6 Li s 14 3.333195 1 Li s - 10 2.199869 1 Li s 98 -2.041889 6 Li s - 149 1.745894 8 H s 42 -1.668100 3 H s - 95 -1.080759 6 Li px 43 -1.066639 3 H s - 97 -1.062896 6 Li pz 7 -1.034660 1 Li px + 102 -3.576014 6 Li s 14 3.332566 1 Li s + 10 2.201050 1 Li s 98 -2.042807 6 Li s + 149 1.746091 8 H s 42 -1.668143 3 H s + 95 -1.081050 6 Li px 43 -1.066492 3 H s + 97 -1.063178 6 Li pz 7 -1.034928 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.824922D-01 + Vector 74 Occ=0.000000D+00 E= 2.825092D-01 MO Center= 9.8D-03, 6.5D-01, 9.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.841464 2 H s 53 1.837635 4 H s - 127 -1.604307 7 Li s 69 -1.584768 5 Li s - 42 1.428990 3 H s 85 1.284869 5 Li dxz - 143 1.279732 7 Li dxz 149 1.260951 8 H s - 65 -1.113983 5 Li s 123 -1.116174 7 Li s + 33 1.841249 2 H s 53 1.837403 4 H s + 127 -1.604566 7 Li s 69 -1.584999 5 Li s + 42 1.429250 3 H s 85 1.284958 5 Li dxz + 143 1.279816 7 Li dxz 149 1.261187 8 H s + 65 -1.113131 5 Li s 123 -1.115342 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.878009D-01 - MO Center= 3.6D-02, 1.9D-01, -3.0D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.878211D-01 + MO Center= 3.6D-02, 1.9D-01, -3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.427331 5 Li s 14 3.325618 1 Li s - 131 -3.213359 7 Li s 102 2.955890 6 Li s - 52 -2.302952 4 H s 32 -2.139245 2 H s - 65 1.860059 5 Li s 123 1.776904 7 Li s - 43 1.738343 3 H s 150 1.696998 8 H s + 73 -3.436625 5 Li s 14 3.333708 1 Li s + 131 -3.219492 7 Li s 102 2.963239 6 Li s + 52 -2.304083 4 H s 32 -2.138005 2 H s + 65 1.860218 5 Li s 123 1.776022 7 Li s + 43 1.738556 3 H s 150 1.697131 8 H s - Vector 76 Occ=0.000000D+00 E= 2.886477D-01 - MO Center= -6.3D-02, -7.1D-01, 5.0D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.886541D-01 + MO Center= -6.3D-02, -7.1D-01, 5.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.009190 7 Li s 73 3.796033 5 Li s - 32 -3.348274 2 H s 52 3.226371 4 H s - 127 2.975418 7 Li s 69 -2.949955 5 Li s - 125 -1.768486 7 Li py 67 1.685231 5 Li py - 123 1.587330 7 Li s 65 -1.480896 5 Li s + 131 -4.015204 7 Li s 73 3.799413 5 Li s + 32 -3.349761 2 H s 52 3.226283 4 H s + 127 2.975399 7 Li s 69 -2.949736 5 Li s + 125 -1.769129 7 Li py 67 1.684823 5 Li py + 123 1.587559 7 Li s 65 -1.479868 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.117363D-01 + Vector 77 Occ=0.000000D+00 E= 3.117419D-01 MO Center= -1.8D-02, -7.2D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.756064 4 H s 32 3.722886 2 H s - 9 -1.193591 1 Li pz 7 1.176476 1 Li px - 97 -1.178700 6 Li pz 29 -1.167349 1 Li dzz - 24 1.156545 1 Li dxx 95 1.153143 6 Li px - 69 -1.119920 5 Li s 112 -1.122309 6 Li dxx + 52 -3.755840 4 H s 32 3.722630 2 H s + 9 -1.193777 1 Li pz 7 1.176643 1 Li px + 97 -1.179052 6 Li pz 29 -1.167308 1 Li dzz + 24 1.156547 1 Li dxx 95 1.153445 6 Li px + 69 -1.121551 5 Li s 112 -1.122428 6 Li dxx - Vector 78 Occ=0.000000D+00 E= 3.164592D-01 - MO Center= 5.9D-03, -2.6D-01, -1.6D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.164676D-01 + MO Center= 6.0D-03, -2.6D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.988680 1 Li s 102 -13.004768 6 Li s - 98 6.665928 6 Li s 10 -6.543769 1 Li s - 7 -2.854028 1 Li px 9 -2.803986 1 Li pz - 95 -2.816555 6 Li px 97 -2.773372 6 Li pz - 94 2.578280 6 Li s 6 -2.559939 1 Li s + 14 12.989646 1 Li s 102 -13.005897 6 Li s + 98 6.665089 6 Li s 10 -6.542564 1 Li s + 7 -2.853544 1 Li px 9 -2.803439 1 Li pz + 95 -2.816057 6 Li px 97 -2.772805 6 Li pz + 94 2.578491 6 Li s 6 -2.559860 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.196287D-01 + Vector 79 Occ=0.000000D+00 E= 3.196582D-01 MO Center= 6.4D-03, 1.0D+00, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.269419 6 Li s 73 2.248661 5 Li s - 131 2.227845 7 Li s 14 -1.733408 1 Li s - 149 1.490411 8 H s 42 1.447914 3 H s - 65 -1.241589 5 Li s 123 -1.235159 7 Li s - 43 -1.174669 3 H s 150 -1.147067 8 H s + 102 -2.278464 6 Li s 73 2.256312 5 Li s + 131 2.235198 7 Li s 14 -1.738821 1 Li s + 149 1.491534 8 H s 42 1.449051 3 H s + 65 -1.242357 5 Li s 123 -1.235899 7 Li s + 43 -1.176668 3 H s 150 -1.148871 8 H s - Vector 80 Occ=0.000000D+00 E= 3.217041D-01 + Vector 80 Occ=0.000000D+00 E= 3.217157D-01 MO Center= 1.9D-02, -6.0D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.199391 6 Li dxy 116 -1.198910 6 Li dyz - 28 1.120070 1 Li dyz 25 -1.089093 1 Li dxy - 142 -0.907559 7 Li dxy 87 0.892739 5 Li dyz - 84 0.821927 5 Li dxy 145 -0.805926 7 Li dyz - 101 -0.606987 6 Li pz 99 0.600525 6 Li px + 113 1.199349 6 Li dxy 116 -1.198859 6 Li dyz + 28 1.120328 1 Li dyz 25 -1.089340 1 Li dxy + 142 -0.907571 7 Li dxy 87 0.892735 5 Li dyz + 84 0.822106 5 Li dxy 145 -0.806105 7 Li dyz + 101 -0.607154 6 Li pz 99 0.600691 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.296209D-01 + Vector 81 Occ=0.000000D+00 E= 3.296478D-01 MO Center= -1.9D-02, -5.7D-01, -9.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.578159 1 Li s 102 -20.522003 6 Li s - 15 2.931123 1 Li px 17 2.884370 1 Li pz - 103 2.875985 6 Li px 105 2.829990 6 Li pz - 7 -2.775943 1 Li px 95 -2.763157 6 Li px - 9 -2.721951 1 Li pz 97 -2.729057 6 Li pz + 14 20.590604 1 Li s 102 -20.536107 6 Li s + 15 2.932664 1 Li px 17 2.885771 1 Li pz + 103 2.877637 6 Li px 105 2.831476 6 Li pz + 7 -2.777033 1 Li px 95 -2.764317 6 Li px + 9 -2.722847 1 Li pz 97 -2.729983 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.337134D-01 + Vector 82 Occ=0.000000D+00 E= 3.337471D-01 MO Center= 1.1D-02, 1.7D+00, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.449635 5 Li s 131 -7.474770 7 Li s - 65 -2.950629 5 Li s 123 2.949948 7 Li s - 69 -2.184370 5 Li s 127 2.177378 7 Li s - 86 1.367745 5 Li dyy 88 1.365203 5 Li dzz - 141 -1.362997 7 Li dxx 144 -1.366680 7 Li dyy + 73 7.458169 5 Li s 131 -7.483063 7 Li s + 65 -2.950970 5 Li s 123 2.950269 7 Li s + 69 -2.184725 5 Li s 127 2.177738 7 Li s + 86 1.367600 5 Li dyy 88 1.365581 5 Li dzz + 141 -1.363235 7 Li dxx 144 -1.366529 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.519237D-01 + Vector 83 Occ=0.000000D+00 E= 3.519527D-01 MO Center= 2.1D-02, 9.1D-01, 2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.767152 5 Li s 127 2.768735 7 Li s - 42 2.561000 3 H s 149 2.528566 8 H s - 94 2.257910 6 Li s 6 2.187889 1 Li s - 14 -2.154266 1 Li s 43 -2.130529 3 H s - 150 -2.105452 8 H s 102 -2.093799 6 Li s + 69 2.770026 5 Li s 127 2.771621 7 Li s + 42 2.561171 3 H s 149 2.528861 8 H s + 94 2.257598 6 Li s 6 2.187873 1 Li s + 14 -2.160037 1 Li s 43 -2.132197 3 H s + 102 -2.097990 6 Li s 150 -2.107079 8 H s - Vector 84 Occ=0.000000D+00 E= 3.711629D-01 - MO Center= -4.6D-02, -7.1D-01, -5.0D-02, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.711863D-01 + MO Center= -4.4D-02, -7.1D-01, -4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.966764 1 Li s 102 6.989793 6 Li s - 73 -6.656077 5 Li s 131 -6.650760 7 Li s - 98 -3.005825 6 Li s 10 -2.948632 1 Li s - 6 -2.456715 1 Li s 94 -2.427619 6 Li s - 69 2.307626 5 Li s 127 2.304839 7 Li s + 14 6.969257 1 Li s 102 7.003476 6 Li s + 73 -6.664010 5 Li s 131 -6.658742 7 Li s + 98 -3.005595 6 Li s 10 -2.949792 1 Li s + 6 -2.456777 1 Li s 94 -2.428130 6 Li s + 69 2.307396 5 Li s 127 2.304636 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.729603D-01 - MO Center= 3.0D-02, -1.0D+00, 1.7D-02, r^2= 9.4D+00 + Vector 85 Occ=0.000000D+00 E= 3.729819D-01 + MO Center= 2.9D-02, -1.0D+00, 1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.169635 6 Li s 14 6.844802 1 Li s - 10 1.351424 1 Li s 98 -1.200784 6 Li s - 114 -1.111287 6 Li dxz 26 1.094234 1 Li dxz - 104 -1.092326 6 Li py 99 1.002965 6 Li px - 11 0.990167 1 Li px 101 0.988041 6 Li pz + 102 -7.167987 6 Li s 14 6.853155 1 Li s + 10 1.349798 1 Li s 98 -1.203179 6 Li s + 114 -1.110821 6 Li dxz 26 1.094155 1 Li dxz + 104 -1.092880 6 Li py 99 1.003577 6 Li px + 11 0.990780 1 Li px 16 0.985206 1 Li py - Vector 86 Occ=0.000000D+00 E= 3.748352D-01 - MO Center= 5.9D-04, 2.7D-01, -1.6D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.748535D-01 + MO Center= 5.6D-04, 2.7D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.023777 5 Li s 131 -6.030335 7 Li s - 32 2.388654 2 H s 52 -2.399219 4 H s - 75 -1.168232 5 Li py 133 1.159827 7 Li py - 67 -1.102832 5 Li py 125 1.102286 7 Li py - 86 1.091144 5 Li dyy 144 -1.078790 7 Li dyy + 73 6.027269 5 Li s 131 -6.032908 7 Li s + 32 2.388789 2 H s 52 -2.399334 4 H s + 75 -1.169609 5 Li py 133 1.161065 7 Li py + 67 -1.102793 5 Li py 125 1.102384 7 Li py + 86 1.091002 5 Li dyy 144 -1.078665 7 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.845504D-01 + Vector 87 Occ=0.000000D+00 E= 3.845668D-01 MO Center= 4.3D-02, 9.2D-01, -3.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.028526 5 Li px 68 1.003057 5 Li pz - 124 -0.996566 7 Li px 126 -0.989472 7 Li pz - 70 -0.664535 5 Li px 62 -0.656072 5 Li px - 72 -0.646829 5 Li pz 128 0.642054 7 Li px - 130 0.641830 7 Li pz 122 0.634732 7 Li pz + 66 1.028573 5 Li px 68 1.003213 5 Li pz + 124 -0.996779 7 Li px 126 -0.989561 7 Li pz + 70 -0.664740 5 Li px 62 -0.656041 5 Li px + 72 -0.647061 5 Li pz 128 0.642302 7 Li px + 130 0.642072 7 Li pz 122 0.634725 7 Li pz - Vector 88 Occ=0.000000D+00 E= 3.878757D-01 + Vector 88 Occ=0.000000D+00 E= 3.878984D-01 MO Center= -3.7D-02, -9.9D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.097101 6 Li s 102 -2.953741 6 Li s - 10 2.937993 1 Li s 14 2.916299 1 Li s - 94 -2.515897 6 Li s 6 2.491962 1 Li s - 112 1.661751 6 Li dxx 117 1.664525 6 Li dzz - 24 -1.629411 1 Li dxx 29 -1.630783 1 Li dzz + 98 -3.098947 6 Li s 102 -2.961186 6 Li s + 10 2.939541 1 Li s 14 2.921776 1 Li s + 94 -2.514898 6 Li s 6 2.491314 1 Li s + 112 1.661732 6 Li dxx 117 1.664509 6 Li dzz + 24 -1.629502 1 Li dxx 29 -1.630875 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.937550D-01 - MO Center= -3.1D-02, 1.5D-01, -3.1D-03, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 3.937639D-01 + MO Center= -3.2D-02, 1.5D-01, -3.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.890320 5 Li s 127 5.906512 7 Li s - 10 -3.012832 1 Li s 98 -2.843880 6 Li s - 43 -2.799340 3 H s 150 -2.651599 8 H s - 32 2.073858 2 H s 52 2.073373 4 H s - 123 2.080302 7 Li s 65 2.066279 5 Li s + 69 5.891117 5 Li s 127 5.907316 7 Li s + 10 -3.013841 1 Li s 98 -2.843863 6 Li s + 43 -2.799203 3 H s 150 -2.651350 8 H s + 32 2.073923 2 H s 52 2.073418 4 H s + 123 2.080158 7 Li s 65 2.066137 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.036182D-01 + Vector 90 Occ=0.000000D+00 E= 4.036269D-01 MO Center= -1.6D-02, -8.5D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.953118 2 H s 52 -2.940256 4 H s - 73 2.534876 5 Li s 131 -2.546897 7 Li s - 33 -2.011657 2 H s 53 1.990888 4 H s - 9 -1.791959 1 Li pz 97 -1.778197 6 Li pz - 7 1.762903 1 Li px 95 1.750534 6 Li px + 32 2.953049 2 H s 52 -2.940187 4 H s + 73 2.534520 5 Li s 131 -2.546397 7 Li s + 33 -2.012089 2 H s 53 1.991316 4 H s + 9 -1.791949 1 Li pz 97 -1.778379 6 Li pz + 7 1.762858 1 Li px 95 1.750665 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.171683D-01 + Vector 91 Occ=0.000000D+00 E= 4.171830D-01 MO Center= 4.2D-02, -9.4D-01, 4.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.086042 6 Li s 73 -2.805688 5 Li s - 131 -2.793317 7 Li s 14 2.588293 1 Li s - 69 1.594066 5 Li s 127 1.593193 7 Li s - 96 -1.377954 6 Li py 98 -1.263404 6 Li s - 8 -1.230102 1 Li py 10 -1.195151 1 Li s + 102 3.089931 6 Li s 73 -2.807346 5 Li s + 131 -2.794755 7 Li s 14 2.587493 1 Li s + 69 1.591878 5 Li s 127 1.590974 7 Li s + 96 -1.378660 6 Li py 98 -1.262174 6 Li s + 8 -1.230085 1 Li py 10 -1.193869 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.310763D-01 - MO Center= -6.8D-02, -5.7D-01, -6.6D-02, r^2= 1.2D+01 + Vector 92 Occ=0.000000D+00 E= 4.310834D-01 + MO Center= -6.8D-02, -5.7D-01, -6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.048201 1 Li s 102 -3.871546 6 Li s - 114 -2.361396 6 Li dxz 26 2.334083 1 Li dxz - 95 1.950124 6 Li px 7 1.925235 1 Li px - 97 1.934122 6 Li pz 9 1.878532 1 Li pz - 8 -1.834391 1 Li py 96 1.575520 6 Li py + 14 4.053445 1 Li s 102 -3.875402 6 Li s + 114 -2.361369 6 Li dxz 26 2.334060 1 Li dxz + 95 1.950109 6 Li px 7 1.925321 1 Li px + 97 1.934094 6 Li pz 9 1.878616 1 Li pz + 8 -1.834764 1 Li py 96 1.575475 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.512167D-01 + Vector 93 Occ=0.000000D+00 E= 4.512161D-01 MO Center= -1.4D-03, -9.0D-01, -4.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.489121 4 H s 33 4.423019 2 H s - 52 -3.572102 4 H s 32 -3.516493 2 H s - 14 1.701637 1 Li s 10 -1.661011 1 Li s - 98 -1.621382 6 Li s 102 1.556462 6 Li s - 131 -1.533737 7 Li s 73 -1.495928 5 Li s + 53 4.489570 4 H s 33 4.423474 2 H s + 52 -3.572192 4 H s 32 -3.516593 2 H s + 14 1.702953 1 Li s 10 -1.661409 1 Li s + 98 -1.621766 6 Li s 102 1.557767 6 Li s + 131 -1.534981 7 Li s 73 -1.497230 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.563572D-01 + Vector 94 Occ=0.000000D+00 E= 4.563605D-01 MO Center= -4.0D-02, -1.0D+00, -4.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.908750 1 Li pz 7 1.886341 1 Li px - 97 1.882150 6 Li pz 95 -1.845981 6 Li px - 116 1.020143 6 Li dyz 25 0.988666 1 Li dxy - 28 -0.991618 1 Li dyz 113 -0.992286 6 Li dxy - 66 0.905760 5 Li px 126 -0.888917 7 Li pz + 9 -1.908586 1 Li pz 7 1.886192 1 Li px + 97 1.882692 6 Li pz 95 -1.846489 6 Li px + 116 1.020595 6 Li dyz 25 0.988305 1 Li dxy + 28 -0.991251 1 Li dyz 113 -0.992723 6 Li dxy + 66 0.905417 5 Li px 126 -0.888560 7 Li pz - Vector 95 Occ=0.000000D+00 E= 4.607455D-01 - MO Center= -1.3D-02, -1.1D+00, 1.7D-02, r^2= 9.8D+00 + Vector 95 Occ=0.000000D+00 E= 4.607396D-01 + MO Center= -1.4D-02, -1.1D+00, 1.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.967249 2 H s 53 -2.880285 4 H s - 32 -1.995344 2 H s 52 1.919131 4 H s - 67 1.549869 5 Li py 65 1.520232 5 Li s - 125 -1.525955 7 Li py 123 -1.518008 7 Li s - 86 -1.340595 5 Li dyy 144 1.331960 7 Li dyy + 33 2.967268 2 H s 53 -2.880303 4 H s + 32 -1.995257 2 H s 52 1.919051 4 H s + 67 1.550132 5 Li py 65 1.520164 5 Li s + 125 -1.526217 7 Li py 123 -1.517936 7 Li s + 86 -1.340684 5 Li dyy 144 1.332041 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.679890D-01 + Vector 96 Occ=0.000000D+00 E= 4.679793D-01 MO Center= 3.5D-02, 1.6D+00, 4.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.874760 6 Li s 14 5.660177 1 Li s - 42 4.429396 3 H s 43 -4.380239 3 H s - 149 -4.364003 8 H s 150 4.231433 8 H s - 7 -1.749776 1 Li px 95 -1.746887 6 Li px - 9 -1.735526 1 Li pz 97 -1.703218 6 Li pz + 102 -5.877726 6 Li s 14 5.662267 1 Li s + 42 4.429574 3 H s 43 -4.380482 3 H s + 149 -4.364152 8 H s 150 4.231530 8 H s + 7 -1.749738 1 Li px 95 -1.746876 6 Li px + 9 -1.735500 1 Li pz 97 -1.703198 6 Li pz - Vector 97 Occ=0.000000D+00 E= 5.028409D-01 + Vector 97 Occ=0.000000D+00 E= 5.028491D-01 MO Center= 2.7D-03, 6.8D-01, 5.0D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.189408 5 Li s 123 2.173536 7 Li s - 69 -1.637887 5 Li s 127 -1.642625 7 Li s - 86 -1.616613 5 Li dyy 144 -1.602920 7 Li dyy - 43 1.257124 3 H s 88 -1.249334 5 Li dzz - 141 -1.237199 7 Li dxx 83 -1.206059 5 Li dxx + 65 2.189281 5 Li s 123 2.173417 7 Li s + 69 -1.637725 5 Li s 127 -1.642461 7 Li s + 86 -1.616695 5 Li dyy 144 -1.603004 7 Li dyy + 43 1.257110 3 H s 88 -1.249396 5 Li dzz + 141 -1.237267 7 Li dxx 83 -1.206136 5 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.472794D-01 + MO Center= 2.5D-02, 1.5D-02, 2.5D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.043659 6 Li s 14 7.993999 1 Li s + 7 -3.515610 1 Li px 95 -3.509594 6 Li px + 9 -3.468838 1 Li pz 97 -3.443189 6 Li pz + 112 2.724491 6 Li dxx 24 -2.692706 1 Li dxx + 117 2.685749 6 Li dzz 29 -2.661295 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.998855D-01 + MO Center= 2.8D-03, 4.0D-01, 5.4D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.515062 5 Li s 131 -3.531104 7 Li s + 65 2.885100 5 Li s 123 -2.880611 7 Li s + 86 -2.084428 5 Li dyy 144 2.077248 7 Li dyy + 67 1.865562 5 Li py 125 -1.857002 7 Li py + 146 1.699513 7 Li dzz 83 -1.683085 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.759381D-01 + MO Center= 3.0D-02, 1.0D+00, 2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.231119 4 H s 32 2.212401 2 H s + 73 1.249128 5 Li s 131 -1.157232 7 Li s + 65 1.091698 5 Li s 33 -1.084729 2 H s + 53 1.067734 4 H s 123 -1.072393 7 Li s + 85 0.983478 5 Li dxz 143 -0.931260 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.815743D-01 + MO Center= -1.7D-02, -9.8D-02, -1.1D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.353896 1 Li s 131 -4.113495 7 Li s + 73 -4.073563 5 Li s 102 3.925907 6 Li s + 6 3.482668 1 Li s 94 3.420357 6 Li s + 126 -2.861086 7 Li pz 96 -2.818950 6 Li py + 66 -2.789938 5 Li px 8 -2.767354 1 Li py + + Vector 102 Occ=0.000000D+00 E= 7.370625D-01 + MO Center= 3.6D-02, 5.3D-01, -4.3D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.135161 3 H s 149 2.023995 8 H s + 94 1.837591 6 Li s 126 1.787489 7 Li pz + 66 1.757131 5 Li px 68 -1.754452 5 Li pz + 124 -1.729301 7 Li px 6 1.707812 1 Li s + 65 1.701794 5 Li s 123 1.601191 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.482391D-01 + MO Center= -4.1D-02, -8.6D-01, -2.2D-04, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.007267 4 H s 32 1.924445 2 H s + 123 1.531241 7 Li s 65 -1.407556 5 Li s + 29 -0.809035 1 Li dzz 112 -0.805628 6 Li dxx + 97 -0.786812 6 Li pz 7 0.779027 1 Li px + 24 0.782151 1 Li dxx 117 0.771169 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.798303D-01 + MO Center= -2.9D-02, -9.1D-01, 2.1D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.020766 1 Li s 102 -2.911831 6 Li s + 94 2.253119 6 Li s 6 -2.152429 1 Li s + 98 -1.605132 6 Li s 10 1.510913 1 Li s + 7 -1.180157 1 Li px 9 -1.182293 1 Li pz + 43 -1.173290 3 H s 150 1.166372 8 H s + + Vector 105 Occ=0.000000D+00 E= 7.921122D-01 + MO Center= -7.0D-03, -1.1D+00, -4.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.048215 6 Li pz 7 1.021177 1 Li px + 9 -1.023419 1 Li pz 95 -1.019164 6 Li px + 29 -0.975275 1 Li dzz 24 0.969023 1 Li dxx + 112 0.964854 6 Li dxx 117 -0.955291 6 Li dzz + 57 0.660521 4 H px 37 -0.649488 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.075720D-01 + MO Center= 1.5D-02, 8.5D-01, 2.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.287438 1 Li s 102 1.259475 6 Li s + 73 -1.220899 5 Li s 131 -1.225506 7 Li s + 14 1.206023 1 Li s 94 1.134677 6 Li s + 8 -1.118216 1 Li py 126 -1.121365 7 Li pz + 67 -1.112949 5 Li py 66 -1.098857 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.510820D-01 + MO Center= 1.8D-02, -3.5D-01, -4.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.317980 5 Li s 123 1.266121 7 Li s + 6 -1.090526 1 Li s 94 -1.057754 6 Li s + 73 -0.880276 5 Li s 14 0.872861 1 Li s + 67 -0.860910 5 Li py 125 -0.791867 7 Li py + 131 -0.795430 7 Li s 102 0.743981 6 Li s + + Vector 108 Occ=0.000000D+00 E= 8.549029D-01 + MO Center= -7.1D-02, 1.3D+00, -4.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.152032 2 H s 52 -1.153692 4 H s + 49 0.853148 3 H pz 47 -0.833170 3 H px + 156 -0.682110 8 H pz 154 0.663679 8 H px + 126 0.605934 7 Li pz 66 -0.584706 5 Li px + 131 0.557330 7 Li s 73 -0.526130 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.592953D-01 + MO Center= 8.0D-02, 2.4D-02, 1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.599299 2 H s 52 -2.601699 4 H s + 131 1.386223 7 Li s 73 -1.351099 5 Li s + 125 1.128544 7 Li py 67 -1.101868 5 Li py + 123 -1.010608 7 Li s 65 0.942518 5 Li s + 124 -0.897630 7 Li px 68 0.887189 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.420376D-01 + MO Center= -5.6D-02, 8.3D-01, -5.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.278287 6 Li s 14 7.059595 1 Li s + 7 -2.091090 1 Li px 9 -2.065014 1 Li pz + 95 -1.913624 6 Li px 97 -1.875760 6 Li pz + 42 1.618455 3 H s 96 1.177352 6 Li py + 24 -1.165917 1 Li dxx 29 -1.150817 1 Li dzz + + Vector 111 Occ=0.000000D+00 E= 9.506377D-01 + MO Center= 9.2D-02, -1.7D-01, 8.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.498629 2 H s 52 2.508115 4 H s + 149 1.655531 8 H s 14 -1.596383 1 Li s + 123 -1.483610 7 Li s 65 -1.470958 5 Li s + 102 1.293397 6 Li s 42 1.191277 3 H s + 95 0.911572 6 Li px 97 0.894563 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.111129D+00 + MO Center= 2.5D-02, 9.1D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.932655 3 H s 148 -1.919552 8 H s + 14 1.573140 1 Li s 94 -1.551336 6 Li s + 6 1.517199 1 Li s 102 -1.510196 6 Li s + 154 0.982539 8 H px 47 0.975294 3 H px + 49 0.962725 3 H pz 156 0.964800 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.119461D+00 + MO Center= 7.6D-04, 5.4D-01, 1.1D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.900989 7 Li dxy 78 0.894190 5 Li dxy + 81 0.884450 5 Li dyz 139 -0.882568 7 Li dyz + 142 0.700180 7 Li dxy 87 -0.689682 5 Li dyz + 84 -0.681958 5 Li dxy 145 0.671071 7 Li dyz + 9 -0.438052 1 Li pz 97 0.432390 6 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.129313D+00 + MO Center= -9.7D-04, 1.2D-01, -5.5D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.644139 1 Li s 98 -2.629819 6 Li s + 102 -1.258419 6 Li s 14 1.226858 1 Li s + 94 -1.170059 6 Li s 6 1.155272 1 Li s + 136 0.767358 7 Li dxy 81 0.759548 5 Li dyz + 78 0.753965 5 Li dxy 139 0.736999 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.144955D+00 + MO Center= 1.0D-01, 3.2D-01, -1.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.663620 5 Li s 65 1.496958 5 Li s + 127 -1.479214 7 Li s 123 -1.435382 7 Li s + 73 -1.264021 5 Li s 131 1.228728 7 Li s + 79 1.029291 5 Li dxz 53 -0.984862 4 H s + 137 -0.976009 7 Li dxz 33 0.947956 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.148369D+00 + MO Center= -4.8D-02, 7.3D-01, -4.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.629336 5 Li dxx 140 -0.624311 7 Li dzz + 135 0.603406 7 Li dxx 82 -0.595239 5 Li dzz + 19 -0.424865 1 Li dxy 22 0.414508 1 Li dyz + 88 0.399416 5 Li dzz 141 -0.392488 7 Li dxx + 25 0.379800 1 Li dxy 28 -0.367874 1 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.149456D+00 + MO Center= -4.7D-02, -5.3D-01, 2.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.692798 7 Li s 69 2.588100 5 Li s + 98 -1.962284 6 Li s 10 -1.906841 1 Li s + 94 -1.605005 6 Li s 6 -1.536576 1 Li s + 123 1.373655 7 Li s 65 1.269941 5 Li s + 131 -1.166510 7 Li s 73 -1.082478 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.157292D+00 + MO Center= 4.0D-02, 3.0D-01, -1.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.317434 5 Li s 131 1.289447 7 Li s + 65 1.199980 5 Li s 123 -1.193578 7 Li s + 127 -0.848125 7 Li s 69 0.815884 5 Li s + 81 0.778152 5 Li dyz 136 -0.748976 7 Li dxy + 78 -0.732334 5 Li dxy 139 0.728879 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.159712D+00 + MO Center= -4.9D-02, 6.4D-01, 5.1D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.371677 7 Li s 69 1.352761 5 Li s + 43 -1.270414 3 H s 150 -1.259514 8 H s + 14 -1.207986 1 Li s 33 -1.203193 2 H s + 53 -1.174670 4 H s 73 1.101777 5 Li s + 131 1.104340 7 Li s 102 -1.082414 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.173931D+00 + MO Center= -2.2D-02, -6.1D-01, -1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.011667 1 Li s 94 -2.959362 6 Li s + 27 -1.329884 1 Li dyy 115 1.309211 6 Li dyy + 10 1.071941 1 Li s 98 -1.072508 6 Li s + 26 0.862210 1 Li dxz 114 -0.861956 6 Li dxz + 18 -0.755336 1 Li dxx 23 -0.757001 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.185318D+00 + MO Center= -6.8D-03, -1.1D+00, -9.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.778602 1 Li dyz 19 0.759892 1 Li dxy + 107 -0.754490 6 Li dxy 110 0.757537 6 Li dyz + 116 -0.726759 6 Li dyz 113 0.716413 6 Li dxy + 28 0.708539 1 Li dyz 25 -0.699509 1 Li dxy + 9 0.493891 1 Li pz 95 0.492173 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.195624D+00 + MO Center= -2.7D-02, -1.2D+00, -3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.781934 6 Li s 6 3.757026 1 Li s + 10 1.440801 1 Li s 98 -1.445409 6 Li s + 20 -1.262473 1 Li dxz 108 1.265074 6 Li dxz + 114 -1.189806 6 Li dxz 26 1.182211 1 Li dxz + 115 1.116096 6 Li dyy 27 -1.097696 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.219650D+00 + MO Center= 7.2D-02, -8.8D-03, -8.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.252475 4 H s 33 -1.099245 2 H s + 85 -0.927872 5 Li dxz 143 0.924431 7 Li dxz + 79 0.844530 5 Li dxz 137 -0.831348 7 Li dxz + 127 -0.607657 7 Li s 52 -0.577494 4 H s + 68 0.518217 5 Li pz 66 -0.510417 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.223459D+00 + MO Center= -7.0D-02, -3.2D-02, 6.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.585568 5 Li s 123 1.529923 7 Li s + 94 1.379460 6 Li s 6 1.363516 1 Li s + 33 -1.061408 2 H s 138 -0.909861 7 Li dyy + 80 -0.861900 5 Li dyy 53 -0.854133 4 H s + 32 0.792329 2 H s 69 0.745568 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.227569D+00 + MO Center= -4.7D-02, -1.0D+00, -5.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.601736 4 H s 33 1.582443 2 H s + 123 -1.254446 7 Li s 65 -1.246342 5 Li s + 98 -1.077972 6 Li s 10 -1.027718 1 Li s + 52 -0.945983 4 H s 32 -0.934083 2 H s + 102 0.856345 6 Li s 21 -0.707790 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.240464D+00 + MO Center= -1.8D-02, -8.2D-01, -3.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.624815 6 Li dyz 19 0.595256 1 Li dxy + 107 -0.594773 6 Li dxy 22 -0.580999 1 Li dyz + 18 0.476325 1 Li dxx 23 -0.478216 1 Li dzz + 106 0.458678 6 Li dxx 111 -0.453294 6 Li dzz + 116 -0.394899 6 Li dyz 25 -0.381634 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.250154D+00 + MO Center= -1.4D-01, 2.2D-01, -1.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.860310 5 Li s 123 2.853752 7 Li s + 102 2.652476 6 Li s 6 2.607150 1 Li s + 94 2.125240 6 Li s 73 -1.723570 5 Li s + 131 -1.717428 7 Li s 112 -1.297867 6 Li dxx + 117 -1.285750 6 Li dzz 115 -1.241883 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.265943D+00 + MO Center= 1.7D-01, -5.6D-01, 1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.995983 1 Li s 102 -6.469736 6 Li s + 94 1.974815 6 Li s 7 -1.814879 1 Li px + 9 -1.789472 1 Li pz 95 -1.635841 6 Li px + 97 -1.600169 6 Li pz 149 -1.454859 8 H s + 6 -1.328359 1 Li s 42 1.210616 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.269557D+00 + MO Center= -1.1D-02, -3.7D-02, 2.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.718084 5 Li s 80 -0.696825 5 Li dyy + 138 0.696675 7 Li dyy 123 -0.685677 7 Li s + 125 -0.511271 7 Li py 67 0.502889 5 Li py + 146 0.475216 7 Li dzz 83 -0.470826 5 Li dxx + 88 -0.468728 5 Li dzz 141 0.465857 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.322258D+00 + MO Center= -1.4D-02, -6.6D-01, -1.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.463431 7 Li s 65 3.441847 5 Li s + 131 1.269299 7 Li s 73 -1.241802 5 Li s + 86 -1.146461 5 Li dyy 144 1.150669 7 Li dyy + 83 -1.096153 5 Li dxx 88 -1.096835 5 Li dzz + 141 1.097489 7 Li dxx 146 1.087165 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.345061D+00 + MO Center= -1.2D-02, -5.1D-01, -1.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.346950 5 Li s 127 2.344796 7 Li s + 102 1.728985 6 Li s 6 -1.670488 1 Li s + 98 -1.677660 6 Li s 10 -1.669056 1 Li s + 73 -1.650365 5 Li s 131 -1.640944 7 Li s + 14 1.575768 1 Li s 65 1.360352 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.370059D+00 + MO Center= 4.2D-02, 1.4D+00, 4.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.689414 8 H s 41 3.618455 3 H s + 94 -2.568194 6 Li s 47 2.108250 3 H px + 154 2.102314 8 H px 49 2.074175 3 H pz + 156 2.070784 8 H pz 6 1.978406 1 Li s + 149 -1.852411 8 H s 42 1.835815 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.496836D+00 + MO Center= 1.6D-01, 9.9D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 17.734466 5 Li s 123 -16.278090 7 Li s + 86 -6.044025 5 Li dyy 83 -5.884829 5 Li dxx + 88 -5.871666 5 Li dzz 144 5.540095 7 Li dyy + 141 5.353903 7 Li dxx 146 5.380027 7 Li dzz + 61 -3.020598 5 Li s 77 -2.910023 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.498038D+00 + MO Center= -1.6D-01, 3.0D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.903671 7 Li s 65 13.159014 5 Li s + 6 9.318280 1 Li s 94 8.938444 6 Li s + 141 -5.226983 7 Li dxx 146 -5.246571 7 Li dzz + 144 -5.101678 7 Li dyy 83 -4.654552 5 Li dxx + 88 -4.660578 5 Li dzz 86 -4.509691 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.564285D+00 + MO Center= -2.7D-02, -7.0D-01, -2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.078493 1 Li s 94 14.905019 6 Li s + 65 -9.150680 5 Li s 123 -9.190139 7 Li s + 27 -5.472810 1 Li dyy 115 -5.457947 6 Li dyy + 24 -5.299449 1 Li dxx 29 -5.301671 1 Li dzz + 112 -5.204967 6 Li dxx 117 -5.202469 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.588730D+00 + MO Center= -5.5D-03, -1.3D+00, -1.3D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.419214 6 Li s 6 16.079008 1 Li s + 112 6.407025 6 Li dxx 117 6.379180 6 Li dzz + 24 -6.320769 1 Li dxx 29 -6.299558 1 Li dzz + 115 5.881462 6 Li dyy 27 -5.725890 1 Li dyy + 14 5.432980 1 Li s 102 -5.392729 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.322096D+00 + MO Center= -3.5D-02, -9.3D-01, -2.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.272259 2 H s 52 2.256122 4 H s + 33 -1.911008 2 H s 53 -1.898429 4 H s + 31 -1.856245 2 H s 51 -1.841781 4 H s + 69 1.235062 5 Li s 127 1.237717 7 Li s + 30 1.135620 2 H s 50 1.126801 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.339661D+00 + MO Center= 5.5D-02, 1.7D+00, 6.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.417030 8 H s 41 3.370642 3 H s + 42 -2.043455 3 H s 149 2.053561 8 H s + 150 -1.720016 8 H s 43 1.694952 3 H s + 147 1.155606 8 H s 40 -1.120666 3 H s + 154 0.639653 8 H px 47 0.635865 3 H px + + Vector 139 Occ=0.000000D+00 E= 2.343564D+00 + MO Center= -1.3D-02, -1.1D+00, -3.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.486265 4 H s 32 2.462133 2 H s + 51 1.905623 4 H s 31 -1.888664 2 H s + 53 1.624658 4 H s 33 -1.608621 2 H s + 50 -1.159660 4 H s 30 1.149553 2 H s + 131 -1.091865 7 Li s 73 1.081322 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.394686D+00 + MO Center= 4.0D-02, 1.7D+00, 5.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.035400 5 Li s 127 -2.034666 7 Li s + 43 1.969412 3 H s 150 1.869657 8 H s + 41 1.738974 3 H s 148 1.725290 8 H s + 42 -1.689701 3 H s 149 -1.666972 8 H s + 10 1.178744 1 Li s 98 1.161123 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.122475D+00 + MO Center= 4.6D-02, 1.8D+00, 5.3D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.845630 5 Li s 123 0.845436 7 Li s + 41 0.694397 3 H s 148 0.697633 8 H s + 44 0.551624 3 H px 151 -0.548562 8 H px + 46 0.543454 3 H pz 153 -0.539644 8 H pz + 69 -0.501855 5 Li s 127 -0.502234 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.727265D+00 + MO Center= 1.4D-02, 5.7D-01, 1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.232576 1 Li s 94 1.193552 6 Li s + 65 0.831106 5 Li s 123 0.831350 7 Li s + 42 0.760405 3 H s 149 0.745139 8 H s + 32 -0.697852 2 H s 52 -0.693624 4 H s + 45 0.682026 3 H py 152 0.670559 8 H py + + Vector 143 Occ=0.000000D+00 E= 3.758341D+00 + MO Center= 6.7D-03, 2.4D-01, 1.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.701597 6 Li s 6 0.680165 1 Li s + 10 -0.678818 1 Li s 94 -0.651721 6 Li s + 45 0.617555 3 H py 152 -0.615410 8 H py + 48 -0.499009 3 H py 155 0.491471 8 H py + 34 -0.459494 2 H px 54 -0.453124 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.769327D+00 + MO Center= 1.3D-01, 1.8D-01, 1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.105449 2 H s 52 -1.109567 4 H s + 153 0.574273 8 H pz 151 -0.565158 8 H px + 36 0.414206 2 H pz 54 -0.409447 4 H px + 156 -0.407104 8 H pz 56 0.404769 4 H pz + 154 0.400482 8 H px 34 -0.397221 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.771044D+00 + MO Center= -9.0D-02, 1.6D+00, -8.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.742657 3 H pz 44 0.731503 3 H px + 49 0.589047 3 H pz 47 -0.580402 3 H px + 153 0.479288 8 H pz 151 -0.472267 8 H px + 156 -0.418800 8 H pz 154 0.412656 8 H px + 52 0.367126 4 H s 32 -0.364367 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.834799D+00 + MO Center= 2.3D-02, 5.1D-01, 2.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.978697 5 Li s 123 -0.981809 7 Li s + 32 0.833459 2 H s 52 -0.830225 4 H s + 35 -0.510901 2 H py 55 0.510410 4 H py + 153 -0.486501 8 H pz 151 0.479316 8 H px + 46 -0.462033 3 H pz 44 0.454872 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.838596D+00 + MO Center= -4.2D-02, -1.1D+00, -5.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.663889 2 H px 56 -0.642350 4 H pz + 36 0.633537 2 H pz 54 -0.632847 4 H px + 37 -0.513693 2 H px 59 0.497125 4 H pz + 39 -0.490437 2 H pz 57 0.489995 4 H px + 9 -0.400573 1 Li pz 95 -0.401235 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.856455D+00 + MO Center= 2.6D-02, 4.0D-01, -1.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.124182 6 Li s 14 4.025203 1 Li s + 7 -1.141693 1 Li px 95 -1.122902 6 Li px + 9 -1.115163 1 Li pz 97 -1.113162 6 Li pz + 24 -0.760726 1 Li dxx 112 0.749672 6 Li dxx + 29 -0.745156 1 Li dzz 117 0.745826 6 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.871918D+00 + MO Center= -2.4D-02, -8.9D-01, -1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.661915 2 H py 55 -0.663326 4 H py + 38 -0.539256 2 H py 58 0.540048 4 H py + 67 0.463451 5 Li py 125 -0.465665 7 Li py + 36 0.444417 2 H pz 54 -0.432386 4 H px + 56 0.403401 4 H pz 34 -0.401348 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.887637D+00 + MO Center= -1.3D-02, -8.7D-01, -2.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.750291 1 Li s 35 0.689529 2 H py + 55 0.692077 4 H py 73 -0.602812 5 Li s + 131 -0.605492 7 Li s 67 -0.587050 5 Li py + 125 -0.584251 7 Li py 38 -0.573554 2 H py + 58 -0.575308 4 H py 126 -0.527621 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.947858D+00 + MO Center= 1.3D-02, -8.0D-02, 7.8D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.265387 2 H s 52 1.271586 4 H s + 65 -0.832896 5 Li s 123 -0.825738 7 Li s + 149 0.735606 8 H s 42 0.696935 3 H s + 33 -0.603168 2 H s 53 -0.604644 4 H s + 152 0.561568 8 H py 45 0.523184 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.324583D+00 + MO Center= 1.4D-01, 9.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.163257 5 Li s 123 2.885320 7 Li s + 60 -1.192025 5 Li s 118 -1.091338 7 Li s + 61 0.974785 5 Li s 119 0.894570 7 Li s + 86 -0.815852 5 Li dyy 80 -0.743260 5 Li dyy + 144 -0.741852 7 Li dyy 83 -0.736873 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.326034D+00 + MO Center= -1.3D-01, 9.5D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.248104 7 Li s 65 2.978699 5 Li s + 118 1.183146 7 Li s 60 -1.080805 5 Li s + 119 -0.945784 7 Li s 61 0.861679 5 Li s + 144 0.865110 7 Li dyy 141 0.859623 7 Li dxx + 146 0.858248 7 Li dzz 83 -0.796902 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.329936D+00 + MO Center= -1.9D-02, -1.3D+00, -2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.142141 1 Li s 94 -3.130113 6 Li s + 1 -1.146061 1 Li s 89 1.149949 6 Li s + 90 -0.946662 6 Li s 2 0.941326 1 Li s + 27 -0.707331 1 Li dyy 115 0.704938 6 Li dyy + 21 -0.693671 1 Li dyy 109 0.694884 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.390783D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.034448 1 Li s 94 3.049225 6 Li s + 1 -1.131684 1 Li s 89 -1.136346 6 Li s + 2 0.921960 1 Li s 90 0.926129 6 Li s + 24 -0.768128 1 Li dxx 29 -0.767747 1 Li dzz + 112 -0.770460 6 Li dxx 117 -0.771123 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.807716D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.152086 3 H s 148 -1.155830 8 H s + 149 -1.061153 8 H s 42 1.055040 3 H s + 47 0.899893 3 H px 154 0.902269 8 H px + 49 0.885598 3 H pz 156 0.888528 8 H pz + 44 -0.757426 3 H px 151 -0.758732 8 H px alpha - beta orbital overlaps @@ -19868,32 +31182,32 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 23 - overlap 0.801 0.972 0.774 0.864 0.968 0.976 0.887 0.790 0.840 0.824 + overlap 0.801 0.972 0.774 0.864 0.968 0.976 0.883 0.788 0.843 0.826 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 28 20 21 26 24 29 27 31 - overlap 0.680 0.588 0.983 0.971 0.653 0.704 0.926 0.854 0.937 0.952 + beta 21 22 27 20 21 26 24 29 28 31 + overlap 0.685 0.585 0.979 0.971 0.647 0.713 0.925 0.868 0.942 0.950 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 37 36 35 38 34 39 40 - overlap 0.892 0.904 0.969 0.765 0.909 0.956 0.797 0.792 0.812 0.940 + beta 30 32 33 36 35 37 38 34 39 40 + overlap 0.888 0.923 0.969 0.922 0.960 0.713 0.800 0.743 0.813 0.929 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 47 45 44 46 48 49 52 - overlap 0.947 0.967 0.952 0.944 0.865 0.938 0.950 0.859 0.973 0.891 + overlap 0.948 0.969 0.950 0.916 0.867 0.913 0.951 0.859 0.973 0.892 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 55 56 54 51 53 58 57 60 59 - overlap 0.938 0.989 0.732 0.987 0.743 0.940 0.959 0.968 0.696 0.673 + beta 50 55 56 54 51 53 58 57 60 60 + overlap 0.938 0.989 0.734 0.987 0.744 0.941 0.958 0.968 0.673 0.687 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 68 67 69 71 - overlap 0.886 0.971 0.878 0.985 0.962 0.966 0.909 0.898 0.966 0.993 + overlap 0.886 0.971 0.878 0.984 0.962 0.966 0.909 0.898 0.967 0.993 alpha 71 72 73 74 75 76 77 78 79 80 @@ -19913,27 +31227,27 @@ task dft frequencies numerical alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 108 107 109 110 - overlap 0.999 0.993 0.996 0.999 0.999 0.995 0.980 0.997 0.978 0.996 + overlap 0.999 0.993 0.996 0.999 0.999 0.995 0.981 0.997 0.978 0.996 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 117 116 118 120 119 - overlap 0.996 0.947 0.933 0.950 0.711 0.974 0.920 0.714 0.967 0.975 + overlap 0.996 0.947 0.933 0.950 0.712 0.975 0.920 0.714 0.967 0.975 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 125 123 124 127 126 128 129 130 - overlap 0.961 0.933 0.721 0.975 0.737 0.968 0.967 0.963 0.984 0.978 + overlap 0.961 0.933 0.722 0.975 0.738 0.968 0.967 0.963 0.984 0.978 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 134 133 135 136 138 137 139 140 - overlap 0.986 0.987 0.991 0.992 0.998 0.999 0.987 0.991 1.000 0.993 + overlap 0.986 0.986 0.991 0.992 0.998 0.999 0.987 0.991 1.000 0.993 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 144 143 146 147 145 149 150 151 - overlap 0.995 0.966 0.749 0.938 0.799 0.971 0.919 0.975 0.888 0.732 + overlap 0.995 0.966 0.749 0.938 0.798 0.971 0.919 0.975 0.888 0.731 alpha 151 152 153 154 155 156 @@ -19948,13 +31262,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00642374 y = -0.20368551 z = -0.00796160 + x = -0.00642317 y = -0.20366485 z = -0.00796171 moments of inertia (a.u.) ------------------ - 357.518332158116 -1.494801017816 76.905072136328 - -1.494801017816 398.019619448740 -0.671812273625 - 76.905072136328 -0.671812273625 355.051466219423 + 357.505329413278 -1.494685410624 76.902266536933 + -1.494685410624 398.004312436919 -0.671939640284 + 76.902266536933 -0.671939640284 355.038244273034 Multipole analysis of the density --------------------------------- @@ -19963,18 +31277,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.012235 0.014545 0.035246 -0.037555 - 1 0 1 0 0.527335 0.083408 1.728253 -1.284326 - 1 0 0 1 0.009650 0.016660 0.041685 -0.048695 + 1 1 0 0 0.011813 0.014166 0.035196 -0.037549 + 1 0 1 0 0.527429 0.083298 1.728236 -1.284105 + 1 0 0 1 0.009230 0.016288 0.041638 -0.048696 - 2 2 0 0 -4.605115 -53.551445 -41.299376 90.245705 - 2 1 1 0 0.209789 -0.299989 -0.571185 1.080963 - 2 1 0 1 -6.474251 13.165386 18.106493 -37.746129 - 2 0 2 0 -5.816093 -49.037126 -41.840038 85.061070 - 2 0 1 1 0.162737 -0.153263 -0.426324 0.742324 - 2 0 0 2 -4.399807 -53.978331 -41.881020 91.459544 + 2 2 0 0 -4.605300 -53.549548 -41.298145 90.242393 + 2 1 1 0 0.209537 -0.300216 -0.571139 1.080892 + 2 1 0 1 -6.473783 13.165110 18.106021 -37.744914 + 2 0 2 0 -5.817369 -49.036507 -41.839115 85.058253 + 2 0 1 1 0.162495 -0.153549 -0.426336 0.742380 + 2 0 0 2 -4.400009 -53.976514 -41.879829 91.456335 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 25.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -19990,26 +31364,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.131655 -2.370205 -2.110918 -0.000695 0.000378 -0.000708 - 2 h -2.184693 -2.019028 2.129409 -0.000587 -0.003175 0.000434 - 3 h -0.536171 3.376057 -0.512031 -0.003995 -0.001545 -0.003954 - 4 h 2.100781 -1.994913 -2.224691 0.000381 -0.003191 -0.000554 - 5 li 3.024984 1.799553 -3.020578 0.000029 0.004637 0.000262 - 6 li 2.044666 -2.506940 1.998543 0.000734 0.000450 0.000697 - 7 li -2.980154 1.764395 3.081243 0.000261 0.004589 0.000023 - 8 h 0.709007 3.293150 0.713748 0.003872 -0.002144 0.003800 + 1 li -2.131608 -2.370145 -2.110876 -0.000696 0.000378 -0.000708 + 2 h -2.184693 -2.019030 2.129408 -0.000586 -0.003175 0.000435 + 3 h -0.536181 3.376013 -0.512040 -0.003994 -0.001544 -0.003953 + 4 h 2.100779 -1.994919 -2.224693 0.000383 -0.003191 -0.000553 + 5 li 3.024920 1.799541 -3.020519 0.000028 0.004637 0.000262 + 6 li 2.044626 -2.506869 1.998505 0.000733 0.000451 0.000696 + 7 li -2.980094 1.764386 3.081180 0.000261 0.004589 0.000022 + 8 h 0.709015 3.293092 0.713761 0.003872 -0.002145 0.003800 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 6.01 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -29.68630826 -1.2D-02 0.00464 0.00237 0.20067 0.35228 336.7 +@ 4 -29.68630799 -1.2D-02 0.00464 0.00237 0.20064 0.35221 22.9 @@ -20044,9 +31418,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20070,7 +31444,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20082,56 +31456,56 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 324.5 - Time prior to 1st pass: 324.5 + Time after variat. SCF: 23.1 + Time prior to 1st pass: 23.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6844662958 -4.84D+01 1.19D-03 1.56D-03 329.1 + d= 0,ls=0.0,diis 1 -29.6844644942 -4.84D+01 1.19D-03 1.56D-03 23.4 2.79D-04 1.26D-03 - d= 0,ls=0.0,diis 2 -29.6854944126 -1.03D-03 1.65D-03 8.04D-04 333.6 + d= 0,ls=0.0,diis 2 -29.6854933196 -1.03D-03 1.65D-03 8.05D-04 23.6 8.26D-05 1.09D-04 - d= 0,ls=0.0,diis 3 -29.6856749922 -1.81D-04 3.67D-04 3.36D-05 338.1 - 3.46D-05 3.23D-06 - d= 0,ls=0.0,diis 4 -29.6856830018 -8.01D-06 2.05D-04 9.77D-06 342.6 - 1.18D-05 1.84D-06 - d= 0,ls=0.0,diis 5 -29.6856873962 -4.39D-06 8.07D-05 3.99D-07 347.2 - 6.22D-06 2.45D-07 - d= 0,ls=0.0,diis 6 -29.6856875978 -2.02D-07 4.26D-05 2.82D-07 351.6 - 3.12D-06 1.68D-07 - d= 0,ls=0.0,diis 7 -29.6856881308 -5.33D-07 5.91D-06 7.16D-09 356.0 - 8.92D-07 2.42D-09 + d= 0,ls=0.0,diis 3 -29.6856741644 -1.81D-04 3.70D-04 3.36D-05 23.8 + 3.47D-05 3.25D-06 + d= 0,ls=0.0,diis 4 -29.6856820346 -7.87D-06 2.08D-04 9.89D-06 24.1 + 1.21D-05 1.91D-06 + d= 0,ls=0.0,diis 5 -29.6856865336 -4.50D-06 8.42D-05 4.54D-07 24.3 + 6.36D-06 2.78D-07 + d= 0,ls=0.0,diis 6 -29.6856868390 -3.05D-07 4.30D-05 2.86D-07 24.6 + 3.17D-06 1.70D-07 + d= 0,ls=0.0,diis 7 -29.6856873782 -5.39D-07 5.83D-06 7.10D-09 24.8 + 8.95D-07 2.37D-09 - Total DFT energy = -29.685688130837 - One electron energy = -76.039352961372 - Coulomb energy = 33.453725651961 - Exchange-Corr. energy = -5.827978525461 - Nuclear repulsion energy = 18.727917704035 + Total DFT energy = -29.685687378196 + One electron energy = -76.039680951816 + Coulomb energy = 33.453887872639 + Exchange-Corr. energy = -5.827984466890 + Nuclear repulsion energy = 18.728090167871 - Numeric. integr. density = 15.000006635619 + Numeric. integr. density = 15.000006634099 - Total iterative time = 31.5s + Total iterative time = 1.7s @@ -20143,1905 +31517,3119 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587478 5 Li s 61 0.434046 5 Li s + 65 0.105052 5 Li s 86 -0.041560 5 Li dyy + 83 -0.041296 5 Li dxx 88 -0.041380 5 Li dzz + 73 -0.028602 5 Li s 131 0.025688 7 Li s Vector 2 Occ=1.000000D+00 E=-1.792373D+00 MO Center= -1.6D+00, 9.3D-01, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587472 7 Li s 119 0.434070 7 Li s + 123 0.104942 7 Li s 144 -0.041503 7 Li dyy + 141 -0.041205 7 Li dxx 146 -0.041275 7 Li dzz + 131 -0.029760 7 Li s 73 0.026973 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761742D+00 - MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 7.1D-01 + Vector 3 Occ=1.000000D+00 E=-1.761741D+00 + MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.569627 1 Li s 2 0.418207 1 Li s + 1 0.569534 1 Li s 2 0.418139 1 Li s + 89 0.145949 6 Li s 6 0.112324 1 Li s + 90 0.107911 6 Li s 24 -0.045573 1 Li dxx + 29 -0.045526 1 Li dzz 27 -0.044936 1 Li dyy + 14 -0.030190 1 Li s 94 0.028717 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761515D+00 - MO Center= 9.6D-01, -1.4D+00, 9.4D-01, r^2= 7.1D-01 + Vector 4 Occ=1.000000D+00 E=-1.761514D+00 + MO Center= 9.6D-01, -1.4D+00, 9.4D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.569717 6 Li s 90 0.417786 6 Li s + 89 0.569624 6 Li s 90 0.417718 6 Li s + 1 -0.146245 1 Li s 94 0.112564 6 Li s + 2 -0.106496 1 Li s 112 -0.047225 6 Li dxx + 117 -0.047108 6 Li dzz 115 -0.045438 6 Li dyy + 6 -0.028875 1 Li s 98 0.026836 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.384350D-01 + Vector 5 Occ=1.000000D+00 E=-4.384399D-01 MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238108 3 H s 148 0.237521 8 H s - 40 0.173939 3 H s 147 0.173990 8 H s - 149 0.166138 8 H s 42 0.164793 3 H s + 41 0.238106 3 H s 148 0.237520 8 H s + 40 0.173941 3 H s 147 0.173992 8 H s + 149 0.166137 8 H s 42 0.164791 3 H s + 65 0.079443 5 Li s 123 0.079291 7 Li s + 69 0.059007 5 Li s 127 0.059017 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.819601D-01 + Vector 6 Occ=1.000000D+00 E=-2.819619D-01 MO Center= -1.6D-02, -8.6D-01, -2.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.213007 1 Li s 32 0.212956 2 H s - 52 0.213654 4 H s 94 0.212294 6 Li s - 31 0.168203 2 H s 51 0.168756 4 H s + 6 0.213005 1 Li s 32 0.212954 2 H s + 52 0.213652 4 H s 94 0.212294 6 Li s + 31 0.168203 2 H s 51 0.168757 4 H s + 65 0.117026 5 Li s 123 0.116789 7 Li s + 30 0.110494 2 H s 50 0.110825 4 H s - Vector 7 Occ=1.000000D+00 E=-2.513017D-01 + Vector 7 Occ=1.000000D+00 E=-2.513029D-01 MO Center= -2.1D-02, -8.7D-01, -1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.249804 2 H s 52 -0.249251 4 H s + 32 0.249806 2 H s 52 -0.249252 4 H s 31 0.188325 2 H s 51 -0.187881 4 H s - 65 -0.173299 5 Li s 123 0.173654 7 Li s + 65 -0.173298 5 Li s 123 0.173653 7 Li s + 30 0.121719 2 H s 50 -0.121415 4 H s + 97 0.068080 6 Li pz 9 0.067638 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.692862D-01 + Vector 8 Occ=1.000000D+00 E=-1.692867D-01 MO Center= 3.9D-03, 6.0D-01, 5.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.586750 1 Li s 102 -0.584712 6 Li s - 150 -0.570149 8 H s 43 0.562083 3 H s - 10 0.372119 1 Li s 98 -0.370664 6 Li s - 42 0.229334 3 H s 149 -0.230268 8 H s - 94 -0.171403 6 Li s 6 0.169809 1 Li s + 14 0.586208 1 Li s 102 -0.584212 6 Li s + 150 -0.570148 8 H s 43 0.562090 3 H s + 10 0.372109 1 Li s 98 -0.370656 6 Li s + 42 0.229336 3 H s 149 -0.230267 8 H s + 94 -0.171402 6 Li s 6 0.169806 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.478979D-01 + Vector 9 Occ=0.000000D+00 E=-1.478981D-01 MO Center= 1.0D-01, 1.5D+00, 1.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.348831 1 Li s 98 0.319270 6 Li s - 65 0.193103 5 Li s 123 0.186440 7 Li s - 71 0.157987 5 Li py 129 0.152685 7 Li py + 10 0.348907 1 Li s 98 0.319349 6 Li s + 65 0.193125 5 Li s 123 0.186459 7 Li s + 71 0.158063 5 Li py 129 0.152757 7 Li py + 12 0.141397 1 Li py 100 0.135037 6 Li py + 69 0.130669 5 Li s 70 0.123535 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.449631D-01 + Vector 10 Occ=0.000000D+00 E=-1.449629D-01 MO Center= -2.0D-02, 1.9D+00, 9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.359765 7 Li s 69 0.356274 5 Li s - 73 0.288788 5 Li s 131 -0.288078 7 Li s - 123 -0.247871 7 Li s 65 0.243531 5 Li s - 129 -0.178475 7 Li py 71 0.174971 5 Li py + 127 -0.359580 7 Li s 69 0.356102 5 Li s + 73 0.291776 5 Li s 131 -0.291119 7 Li s + 123 -0.247886 7 Li s 65 0.243542 5 Li s + 129 -0.178555 7 Li py 71 0.175046 5 Li py + 125 -0.123889 7 Li py 67 0.122284 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.212965D-01 + Vector 11 Occ=0.000000D+00 E=-1.212956D-01 MO Center= -5.3D-02, -5.8D-01, -5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.063094 6 Li s 14 1.042036 1 Li s - 73 -0.972434 5 Li s 131 -0.974975 7 Li s - 33 -0.585739 2 H s 53 -0.586974 4 H s - 98 0.586815 6 Li s 10 0.555137 1 Li s - 104 0.206440 6 Li py 16 0.205001 1 Li py + 102 1.066299 6 Li s 14 1.045322 1 Li s + 73 -0.975566 5 Li s 131 -0.978167 7 Li s + 33 -0.585593 2 H s 53 -0.586827 4 H s + 98 0.586368 6 Li s 10 0.554693 1 Li s + 104 0.207163 6 Li py 16 0.205668 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.137974D-01 + Vector 12 Occ=0.000000D+00 E=-1.137968D-01 MO Center= 4.9D-04, 3.6D-01, 2.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.232475 5 Li px 128 -0.227701 7 Li px - 130 -0.227852 7 Li pz 72 0.223910 5 Li pz - 66 0.200566 5 Li px 124 -0.199275 7 Li px - 68 0.196099 5 Li pz 126 -0.196679 7 Li pz + 70 0.232575 5 Li px 128 -0.227808 7 Li px + 130 -0.227948 7 Li pz 72 0.224013 5 Li pz + 66 0.200551 5 Li px 124 -0.199263 7 Li px + 68 0.196084 5 Li pz 126 -0.196662 7 Li pz + 97 -0.119893 6 Li pz 95 0.117743 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.123707D-01 + Vector 13 Occ=0.000000D+00 E=-1.123690D-01 MO Center= -5.1D-02, -2.4D+00, -6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.392087 1 Li py 100 0.390094 6 Li py - 14 -0.320809 1 Li s 102 -0.308250 6 Li s - 43 -0.221836 3 H s 150 -0.198214 8 H s + 12 0.392387 1 Li py 100 0.390381 6 Li py + 14 -0.325103 1 Li s 102 -0.312675 6 Li s + 43 -0.221864 3 H s 150 -0.198229 8 H s + 73 0.149360 5 Li s 131 0.148107 7 Li s + 8 0.114522 1 Li py 96 0.112514 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.080646D-01 - MO Center= 9.1D-03, -1.1D+00, 8.1D-05, r^2= 1.8D+01 + Vector 14 Occ=0.000000D+00 E=-1.080626D-01 + MO Center= 9.0D-03, -1.1D+00, 4.3D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.740186 6 Li s 14 1.721855 1 Li s - 150 1.095624 8 H s 43 -1.074518 3 H s - 98 -0.334008 6 Li s 10 0.330674 1 Li s - 149 0.328875 8 H s 42 -0.322108 3 H s - 94 -0.255958 6 Li s 6 0.254107 1 Li s + 102 -1.752244 6 Li s 14 1.733475 1 Li s + 150 1.095606 8 H s 43 -1.074469 3 H s + 98 -0.333902 6 Li s 10 0.330667 1 Li s + 149 0.328900 8 H s 42 -0.322141 3 H s + 94 -0.255988 6 Li s 6 0.254135 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.365698D-02 + Vector 15 Occ=0.000000D+00 E=-9.364360D-02 MO Center= 8.1D-02, 2.3D+00, 4.9D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.987324 7 Li s 73 -1.971766 5 Li s - 14 1.913096 1 Li s 102 1.875685 6 Li s - 53 -0.604191 4 H s 33 -0.598836 2 H s - 71 -0.441385 5 Li py 129 -0.441178 7 Li py - 72 -0.421124 5 Li pz 128 -0.408262 7 Li px + 131 -1.993564 7 Li s 73 -1.977636 5 Li s + 14 1.918076 1 Li s 102 1.882903 6 Li s + 53 -0.605361 4 H s 33 -0.599995 2 H s + 71 -0.442251 5 Li py 129 -0.442045 7 Li py + 72 -0.422540 5 Li pz 128 -0.409640 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.072302D-02 - MO Center= -3.6D-02, -4.7D-01, 1.5D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.071169D-02 + MO Center= -3.6D-02, -4.7D-01, 1.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.641932 5 Li s 131 -1.616272 7 Li s - 69 -0.851597 5 Li s 127 0.852497 7 Li s - 72 -0.488207 5 Li pz 128 0.483528 7 Li px - 130 -0.480712 7 Li pz 70 0.470270 5 Li px - 75 -0.389289 5 Li py 133 0.384654 7 Li py + 73 1.671001 5 Li s 131 -1.645103 7 Li s + 69 -0.853249 5 Li s 127 0.854152 7 Li s + 72 -0.488616 5 Li pz 128 0.483953 7 Li px + 130 -0.481112 7 Li pz 70 0.470646 5 Li px + 75 -0.390788 5 Li py 133 0.386014 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.936190D-02 - MO Center= 4.9D-02, 1.7D+00, 5.4D-02, r^2= 4.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.934081D-02 + MO Center= 5.0D-02, 1.7D+00, 5.5D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.496084 6 Li s 14 5.418763 1 Li s - 98 1.855197 6 Li s 10 -1.804699 1 Li s - 15 0.777254 1 Li px 17 0.769060 1 Li pz - 103 0.757297 6 Li px 105 0.740870 6 Li pz - 104 -0.730838 6 Li py 16 0.653852 1 Li py + 102 -5.584774 6 Li s 14 5.505204 1 Li s + 98 1.856633 6 Li s 10 -1.805935 1 Li s + 15 0.786873 1 Li px 17 0.778692 1 Li pz + 103 0.766761 6 Li px 105 0.750168 6 Li pz + 104 -0.741713 6 Li py 16 0.663874 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.483747D-02 - MO Center= -4.2D-03, 1.1D+00, -5.0D-03, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.480319D-02 + MO Center= -5.4D-03, 1.1D+00, -6.3D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.583298 5 Li s 131 2.570000 7 Li s - 14 -1.801186 1 Li s 102 -1.529349 6 Li s - 10 -1.130286 1 Li s 98 -1.114202 6 Li s - 69 -0.757037 5 Li s 127 -0.759019 7 Li s - 33 0.587761 2 H s 53 0.586596 4 H s + 73 2.608157 5 Li s 131 2.594687 7 Li s + 14 -1.821545 1 Li s 102 -1.555868 6 Li s + 10 -1.133843 1 Li s 98 -1.116762 6 Li s + 69 -0.765644 5 Li s 127 -0.767644 7 Li s + 33 0.590646 2 H s 53 0.589457 4 H s - Vector 19 Occ=0.000000D+00 E=-7.166853D-02 - MO Center= 2.6D-02, -4.2D-01, 6.8D-03, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.161523D-02 + MO Center= 2.6D-02, -4.4D-01, 6.8D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.066995 2 H s 53 -1.068052 4 H s - 69 0.971450 5 Li s 127 -0.960049 7 Li s - 73 0.775472 5 Li s 131 -0.756200 7 Li s - 130 0.741131 7 Li pz 70 -0.733700 5 Li px - 72 0.720419 5 Li pz 128 -0.705173 7 Li px + 33 1.073656 2 H s 53 -1.074735 4 H s + 69 0.973057 5 Li s 127 -0.961627 7 Li s + 130 0.744627 7 Li pz 70 -0.737170 5 Li px + 73 0.735907 5 Li s 72 0.723860 5 Li pz + 131 -0.715966 7 Li s 128 -0.708515 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.601515D-02 - MO Center= 8.3D-03, 2.9D+00, 1.3D-02, r^2= 4.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.592190D-02 + MO Center= 9.7D-03, 2.9D+00, 1.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.148302 7 Li s 73 3.102669 5 Li s - 69 -1.375980 5 Li s 127 1.367129 7 Li s - 71 0.918020 5 Li py 129 -0.911365 7 Li py - 134 0.810202 7 Li pz 74 -0.793694 5 Li px - 76 0.791202 5 Li pz 132 -0.785536 7 Li px + 131 -3.329042 7 Li s 73 3.278777 5 Li s + 69 -1.400953 5 Li s 127 1.391410 7 Li s + 71 0.931152 5 Li py 129 -0.924050 7 Li py + 134 0.837153 7 Li pz 74 -0.819020 5 Li px + 76 0.817233 5 Li pz 132 -0.811827 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.380438D-02 - MO Center= -2.1D-01, -2.8D+00, -2.2D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.374466D-02 + MO Center= -1.9D-01, -2.8D+00, -2.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.665569 6 Li s 14 -3.678728 1 Li s - 150 2.323780 8 H s 43 -2.211554 3 H s - 16 1.131426 1 Li py 12 0.937531 1 Li py - 104 -0.903111 6 Li py 10 0.897016 1 Li s - 100 -0.849217 6 Li py 103 -0.667562 6 Li px + 102 4.757759 6 Li s 14 -3.913360 1 Li s + 150 2.333530 8 H s 43 -2.229642 3 H s + 16 1.100001 1 Li py 12 0.940058 1 Li py + 104 -0.901227 6 Li py 10 0.878388 1 Li s + 100 -0.859550 6 Li py 103 -0.693044 6 Li px - Vector 22 Occ=0.000000D+00 E=-6.345469D-02 - MO Center= 9.6D-02, -2.1D+00, 9.6D-02, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.336313D-02 + MO Center= 7.8D-02, -2.1D+00, 7.8D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.354042 1 Li s 73 -4.340538 5 Li s - 131 -4.323528 7 Li s 102 3.307694 6 Li s - 69 -1.492900 5 Li s 127 -1.499648 7 Li s - 98 1.310801 6 Li s 10 1.182135 1 Li s - 33 1.139696 2 H s 53 1.135965 4 H s + 14 4.141316 1 Li s 73 -4.160284 5 Li s + 131 -4.139389 7 Li s 102 3.153794 6 Li s + 127 -1.518084 7 Li s 69 -1.510451 5 Li s + 98 1.300412 6 Li s 10 1.189089 1 Li s + 33 1.162293 2 H s 53 1.157947 4 H s - Vector 23 Occ=0.000000D+00 E=-6.169513D-02 - MO Center= 3.2D-02, 1.0D+00, 3.5D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.158879D-02 + MO Center= 3.1D-02, 9.9D-01, 3.4D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.947069 7 Li px 74 0.932129 5 Li px - 76 0.933891 5 Li pz 134 -0.912060 7 Li pz - 13 -0.233871 1 Li pz 11 0.227377 1 Li px - 101 0.228426 6 Li pz 99 -0.224569 6 Li px - 124 0.160670 7 Li px 66 -0.157661 5 Li px + 132 -0.928336 7 Li px 74 0.916486 5 Li px + 76 0.915202 5 Li pz 134 -0.896062 7 Li pz + 13 -0.229482 1 Li pz 11 0.223082 1 Li px + 101 0.223874 6 Li pz 99 -0.220264 6 Li px + 124 0.161871 7 Li px 66 -0.158934 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.032084D-02 - MO Center= -6.9D-02, -1.6D+00, -1.0D-01, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.026185D-02 + MO Center= -7.0D-02, -1.6D+00, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.058850 1 Li pz 15 2.005990 1 Li px - 105 2.011293 6 Li pz 103 -1.989096 6 Li px - 74 1.138157 5 Li px 132 -1.105186 7 Li px - 76 1.096170 5 Li pz 134 -1.092709 7 Li pz - 13 -0.771815 1 Li pz 11 0.749039 1 Li px + 17 -2.041177 1 Li pz 15 1.994632 1 Li px + 105 1.994907 6 Li pz 103 -1.972982 6 Li px + 74 1.134778 5 Li px 132 -1.099303 7 Li px + 76 1.093088 5 Li pz 134 -1.094934 7 Li pz + 13 -0.776756 1 Li pz 11 0.756940 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.015194D-02 - MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-6.003946D-02 + MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.634719 1 Li s 73 -5.372702 5 Li s - 131 -5.364994 7 Li s 102 5.318925 6 Li s - 16 1.128079 1 Li py 10 -0.920390 1 Li s - 98 -0.839385 6 Li s 75 0.827831 5 Li py - 133 0.819377 7 Li py 134 0.738821 7 Li pz + 14 5.913550 1 Li s 73 -5.623354 5 Li s + 131 -5.617670 7 Li s 102 5.559142 6 Li s + 16 1.185911 1 Li py 10 -0.917223 1 Li s + 75 0.875960 5 Li py 133 0.867899 7 Li py + 98 -0.831493 6 Li s 134 0.780947 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.950974D-02 - MO Center= 5.2D-01, 3.7D-02, 5.4D-01, r^2= 4.6D+01 + Vector 26 Occ=0.000000D+00 E=-5.944378D-02 + MO Center= 5.6D-01, 4.2D-02, 5.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.433267 6 Li s 43 -2.211187 3 H s - 104 2.221142 6 Li py 150 2.147516 8 H s - 16 -1.941274 1 Li py 73 -1.292733 5 Li s - 131 -1.291885 7 Li s 132 -1.261292 7 Li px - 76 -1.225064 5 Li pz 105 1.087583 6 Li pz + 102 2.633911 6 Li s 43 -2.230233 3 H s + 104 2.223347 6 Li py 150 2.166291 8 H s + 16 -1.923476 1 Li py 73 -1.317875 5 Li s + 131 -1.317349 7 Li s 132 -1.254860 7 Li px + 76 -1.218836 5 Li pz 105 1.049494 6 Li pz - Vector 27 Occ=0.000000D+00 E=-5.770904D-02 - MO Center= 5.1D-02, 6.0D-01, 7.9D-02, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.745719D-02 + MO Center= 4.8D-02, 6.3D-01, 7.7D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.747882 1 Li s 73 -4.511883 5 Li s - 102 4.502507 6 Li s 131 -4.470740 7 Li s - 98 1.978490 6 Li s 10 1.913492 1 Li s - 75 1.335686 5 Li py 133 1.325670 7 Li py - 134 1.111544 7 Li pz 74 1.092947 5 Li px + 14 4.614204 1 Li s 73 -4.364133 5 Li s + 102 4.330769 6 Li s 131 -4.312060 7 Li s + 98 2.027480 6 Li s 10 1.969918 1 Li s + 75 1.293287 5 Li py 133 1.281878 7 Li py + 134 1.072665 7 Li pz 74 1.056382 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.986581D-02 - MO Center= 3.1D-02, -7.2D-01, 5.3D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.974352D-02 + MO Center= 3.1D-02, -7.3D-01, 5.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.983092 5 Li s 131 -13.832661 7 Li s - 69 2.921660 5 Li s 127 -2.903785 7 Li s - 75 -2.047566 5 Li py 105 2.030020 6 Li pz - 133 2.021300 7 Li py 103 -1.984436 6 Li px - 17 1.898291 1 Li pz 15 -1.888033 1 Li px + 73 14.191217 5 Li s 131 -14.052529 7 Li s + 69 2.922181 5 Li s 127 -2.905081 7 Li s + 75 -2.062723 5 Li py 105 2.036566 6 Li pz + 133 2.037154 7 Li py 103 -1.992851 6 Li px + 17 1.908310 1 Li pz 15 -1.897383 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.867381D-02 - MO Center= -1.7D-02, -6.7D-01, -4.9D-02, r^2= 4.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.850246D-02 + MO Center= -1.7D-02, -6.6D-01, -4.8D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.855207 1 Li s 102 12.883886 6 Li s - 131 -12.581916 7 Li s 73 -12.284394 5 Li s - 16 3.276272 1 Li py 104 3.285658 6 Li py - 53 -2.374450 4 H s 98 2.358040 6 Li s - 33 -2.336830 2 H s 10 2.304486 1 Li s + 14 12.570156 1 Li s 102 12.562583 6 Li s + 131 -12.279868 7 Li s 73 -11.993149 5 Li s + 16 3.216601 1 Li py 104 3.222924 6 Li py + 98 2.400611 6 Li s 53 -2.382379 4 H s + 10 2.348580 1 Li s 33 -2.346361 2 H s - Vector 30 Occ=0.000000D+00 E=-4.471665D-02 - MO Center= 1.7D-01, 6.4D-01, 8.1D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.440197D-02 + MO Center= 1.8D-01, 6.4D-01, 9.4D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.927963 6 Li s 131 -13.520371 7 Li s - 14 13.392228 1 Li s 73 -13.390837 5 Li s - 75 3.022454 5 Li py 133 3.003000 7 Li py - 104 2.601586 6 Li py 16 2.488423 1 Li py - 53 -1.476800 4 H s 33 -1.467849 2 H s + 102 13.694213 6 Li s 131 -13.324137 7 Li s + 14 13.255249 1 Li s 73 -13.219407 5 Li s + 75 2.985161 5 Li py 133 2.962921 7 Li py + 104 2.563880 6 Li py 16 2.462479 1 Li py + 53 -1.511343 4 H s 33 -1.501606 2 H s - Vector 31 Occ=0.000000D+00 E=-4.351972D-02 - MO Center= -9.0D-02, 7.5D-02, -9.1D-02, r^2= 5.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.334393D-02 + MO Center= -9.9D-02, 1.1D-01, -1.0D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.607521 1 Li s 150 -3.886317 8 H s - 43 3.743729 3 H s 102 -3.344624 6 Li s - 15 1.788501 1 Li px 17 1.760635 1 Li pz - 103 1.586938 6 Li px 105 1.550194 6 Li pz - 73 -1.156697 5 Li s 131 -1.059394 7 Li s + 14 4.926287 1 Li s 150 -3.872738 8 H s + 43 3.725205 3 H s 102 -2.482750 6 Li s + 15 1.679833 1 Li px 17 1.655456 1 Li pz + 103 1.463912 6 Li px 105 1.432050 6 Li pz + 73 -1.229790 5 Li s 131 -1.164186 7 Li s - Vector 32 Occ=0.000000D+00 E=-4.292444D-02 - MO Center= -6.3D-02, -8.4D-01, 2.2D-02, r^2= 7.6D+01 + Vector 32 Occ=0.000000D+00 E=-4.249241D-02 + MO Center= -6.2D-02, -8.8D-01, 1.9D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.299449 5 Li s 131 -11.168410 7 Li s - 76 2.684556 5 Li pz 134 2.687275 7 Li pz - 74 -2.662021 5 Li px 132 -2.641031 7 Li px - 33 0.915114 2 H s 53 -0.900718 4 H s - 17 0.752752 1 Li pz 105 0.754155 6 Li pz + 73 10.559427 5 Li s 131 -10.435365 7 Li s + 76 2.543788 5 Li pz 134 2.543149 7 Li pz + 74 -2.518877 5 Li px 132 -2.501436 7 Li px + 33 0.948169 2 H s 53 -0.934445 4 H s + 17 0.692703 1 Li pz 105 0.692627 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.398193D-02 - MO Center= 4.6D-02, 1.2D-01, 4.2D-02, r^2= 9.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.344267D-02 + MO Center= 4.7D-02, 1.0D-01, 4.1D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -44.852849 6 Li s 14 44.251024 1 Li s - 15 6.081655 1 Li px 17 6.007440 1 Li pz - 103 5.995801 6 Li px 105 5.884330 6 Li pz - 104 -5.255603 6 Li py 16 4.741469 1 Li py - 132 2.701703 7 Li px 76 2.668143 5 Li pz + 102 -43.280773 6 Li s 14 42.705781 1 Li s + 15 5.866815 1 Li px 17 5.788281 1 Li pz + 103 5.778713 6 Li px 105 5.671193 6 Li pz + 104 -5.125047 6 Li py 16 4.630333 1 Li py + 132 2.637248 7 Li px 76 2.603343 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.852721D-02 - MO Center= 7.6D-02, -2.4D-01, 9.1D-02, r^2= 7.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.826787D-02 + MO Center= 3.3D-02, -2.4D-01, 5.1D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.912730 1 Li pz 15 3.737086 1 Li px - 103 -3.583203 6 Li px 105 3.526880 6 Li pz - 74 2.922914 5 Li px 134 -2.877438 7 Li pz - 132 -2.378611 7 Li px 76 2.333474 5 Li pz - 73 -1.508941 5 Li s 131 1.497520 7 Li s + 17 -3.801344 1 Li pz 103 -3.712462 6 Li px + 105 3.650301 6 Li pz 15 3.624187 1 Li px + 74 2.757879 5 Li px 134 -2.706479 7 Li pz + 132 -2.550067 7 Li px 76 2.503614 5 Li pz + 101 -0.874663 6 Li pz 99 0.866774 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.831174D-02 - MO Center= 2.6D-02, 3.4D+00, -1.7D-02, r^2= 9.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.765435D-02 + MO Center= -5.3D-02, -1.8D+00, -7.2D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.538148 5 Li s 131 -29.475081 7 Li s - 75 -5.703802 5 Li py 133 5.634852 7 Li py - 76 4.795423 5 Li pz 134 4.761132 7 Li pz - 132 -4.733391 7 Li px 74 -4.673521 5 Li px - 105 3.580905 6 Li pz 103 -3.523525 6 Li px + 102 -21.603911 6 Li s 14 20.741032 1 Li s + 103 5.058800 6 Li px 105 5.074642 6 Li pz + 15 4.987749 1 Li px 17 4.839903 1 Li pz + 16 -3.163250 1 Li py 104 2.693320 6 Li py + 12 1.362918 1 Li py 100 -1.259399 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.790080D-02 - MO Center= -6.0D-02, -1.9D+00, -7.7D-02, r^2= 6.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.724347D-02 + MO Center= 9.3D-02, 3.3D+00, 4.8D-03, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.349266 6 Li s 14 21.176881 1 Li s - 103 5.156087 6 Li px 105 5.149447 6 Li pz - 15 5.063880 1 Li px 17 4.901103 1 Li pz - 16 -3.138897 1 Li py 104 2.610345 6 Li py - 12 1.399364 1 Li py 100 -1.268932 6 Li py + 73 29.484554 5 Li s 131 -29.339021 7 Li s + 75 -5.850256 5 Li py 133 5.764060 7 Li py + 134 4.705030 7 Li pz 74 -4.630801 5 Li px + 76 4.555906 5 Li pz 132 -4.470908 7 Li px + 105 3.586414 6 Li pz 103 -3.540423 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.658918D-02 - MO Center= -8.3D-03, -1.6D+00, -1.5D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.623217D-02 + MO Center= -3.3D-02, -1.4D+00, -1.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 2.040669 5 Li pz 133 -2.012960 7 Li py - 127 -1.992972 7 Li s 17 -1.903287 1 Li pz - 132 -1.852675 7 Li px 74 -1.831707 5 Li px - 75 1.829943 5 Li py 15 1.810121 1 Li px - 69 1.806553 5 Li s 103 1.707462 6 Li px + 73 3.922496 5 Li s 131 -3.509574 7 Li s + 76 2.447320 5 Li pz 132 -2.324229 7 Li px + 74 -2.249833 5 Li px 134 2.203461 7 Li pz + 127 -1.844451 7 Li s 69 1.763867 5 Li s + 17 -1.570887 1 Li pz 15 1.509356 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.612844D-02 - MO Center= -3.3D-02, 3.1D+00, 1.7D-01, r^2= 7.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.522685D-02 + MO Center= -4.6D-02, 3.1D+00, 1.6D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.161834 7 Li s 102 11.102364 6 Li s - 14 10.995679 1 Li s 73 -10.873515 5 Li s - 69 3.951903 5 Li s 127 3.870779 7 Li s - 10 -2.680648 1 Li s 75 2.658541 5 Li py - 133 2.576827 7 Li py 132 -2.528396 7 Li px + 102 10.922005 6 Li s 131 -10.619046 7 Li s + 73 -10.087271 5 Li s 14 9.833589 1 Li s + 69 3.927382 5 Li s 127 3.908052 7 Li s + 10 -2.530839 1 Li s 133 2.537398 7 Li py + 75 2.512569 5 Li py 132 -2.441017 7 Li px - Vector 39 Occ=0.000000D+00 E=-2.315891D-02 + Vector 39 Occ=0.000000D+00 E=-2.266573D-02 MO Center= -1.2D-01, -2.6D+00, -1.3D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.277504 1 Li s 73 -21.300074 5 Li s - 131 -21.307752 7 Li s 102 20.717972 6 Li s - 104 4.954271 6 Li py 16 4.851965 1 Li py - 15 3.384500 1 Li px 17 3.341539 1 Li pz - 33 3.288145 2 H s 53 3.293836 4 H s + 14 22.883591 1 Li s 73 -21.882053 5 Li s + 131 -21.934237 7 Li s 102 21.323470 6 Li s + 104 5.063692 6 Li py 16 4.952970 1 Li py + 15 3.424006 1 Li px 17 3.389182 1 Li pz + 33 3.259197 2 H s 53 3.267048 4 H s - Vector 40 Occ=0.000000D+00 E=-1.946369D-02 - MO Center= 5.9D-03, -7.0D-01, 1.7D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.920824D-02 + MO Center= 1.1D-02, -7.4D-01, 6.4D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 60.119053 1 Li s 102 -60.020634 6 Li s - 98 -9.892480 6 Li s 10 9.809217 1 Li s - 15 8.641793 1 Li px 17 8.522496 1 Li pz - 103 8.515998 6 Li px 105 8.353907 6 Li pz - 104 -5.205615 6 Li py 16 4.639165 1 Li py + 14 61.256364 1 Li s 102 -61.178789 6 Li s + 98 -9.902118 6 Li s 10 9.810419 1 Li s + 15 8.818361 1 Li px 17 8.699050 1 Li pz + 103 8.696399 6 Li px 105 8.531214 6 Li pz + 104 -5.291206 6 Li py 16 4.708453 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.548935D-02 - MO Center= -2.7D-02, -2.7D+00, -4.8D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.527384D-02 + MO Center= -2.8D-02, -2.8D+00, -4.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.857525 6 Li s 14 11.292772 1 Li s - 73 -11.147129 5 Li s 131 -11.159232 7 Li s - 69 -4.653149 5 Li s 127 -4.658201 7 Li s - 98 3.519921 6 Li s 10 3.211914 1 Li s - 100 2.957378 6 Li py 12 2.832472 1 Li py + 102 11.643810 6 Li s 14 11.133591 1 Li s + 73 -10.955331 5 Li s 131 -10.982022 7 Li s + 69 -4.614449 5 Li s 127 -4.619178 7 Li s + 98 3.531409 6 Li s 10 3.233036 1 Li s + 100 2.948760 6 Li py 12 2.825157 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.735850D-03 - MO Center= 7.8D-02, 7.8D-01, 4.8D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.855601D-03 + MO Center= 7.7D-02, 7.7D-01, 4.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.184477 5 Li s 131 3.087296 7 Li s - 14 -2.514948 1 Li s 102 -2.236313 6 Li s - 98 -2.119204 6 Li s 43 -2.098136 3 H s - 150 -2.019803 8 H s 10 -1.908692 1 Li s - 70 -1.137078 5 Li px 72 1.142240 5 Li pz + 73 3.042350 5 Li s 131 2.948394 7 Li s + 14 -2.385760 1 Li s 98 -2.124765 6 Li s + 43 -2.105078 3 H s 102 -2.078827 6 Li s + 150 -2.024442 8 H s 10 -1.924146 1 Li s + 70 -1.140260 5 Li px 72 1.145354 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.900490D-03 - MO Center= -3.0D-02, 4.1D-03, -2.9D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.978471D-03 + MO Center= -2.6D-02, 4.2D-03, -2.6D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -1.006621 7 Li px 72 0.992834 5 Li pz - 11 -0.708974 1 Li px 13 0.706391 1 Li pz - 105 0.675215 6 Li pz 103 -0.660277 6 Li px - 70 0.645656 5 Li px 101 -0.635306 6 Li pz - 130 -0.627461 7 Li pz 99 0.618931 6 Li px + 128 -0.983831 7 Li px 72 0.970042 5 Li pz + 11 -0.704016 1 Li px 13 0.701370 1 Li pz + 70 0.668979 5 Li px 105 0.659631 6 Li pz + 130 -0.651502 7 Li pz 101 -0.642639 6 Li pz + 103 -0.644483 6 Li px 99 0.625062 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.863938D-03 - MO Center= -6.1D-02, 8.3D-01, 1.8D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.045815D-03 + MO Center= -7.2D-02, 8.1D-01, 1.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.095784 7 Li s 73 6.755660 5 Li s - 69 3.008696 5 Li s 127 -2.950193 7 Li s - 133 2.304963 7 Li py 130 2.281356 7 Li pz - 70 -2.199384 5 Li px 75 -2.183429 5 Li py - 128 -2.107692 7 Li px 72 2.089628 5 Li pz + 131 -7.233717 7 Li s 73 6.866940 5 Li s + 69 2.972392 5 Li s 127 -2.908966 7 Li s + 133 2.327015 7 Li py 130 2.276394 7 Li pz + 70 -2.192093 5 Li px 75 -2.195751 5 Li py + 128 -2.120345 7 Li px 72 2.099595 5 Li pz - Vector 45 Occ=0.000000D+00 E= 5.494318D-03 - MO Center= 6.4D-02, 7.5D-01, -1.7D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 5.621747D-03 + MO Center= 7.1D-02, 7.6D-01, -1.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.300321 5 Li s 14 3.221688 1 Li s - 131 -2.952178 7 Li s 150 2.583755 8 H s - 43 2.470615 3 H s 102 2.408966 6 Li s - 53 -2.083613 4 H s 33 -2.062529 2 H s - 71 -2.009144 5 Li py 129 -2.005198 7 Li py + 73 -3.433630 5 Li s 14 3.351681 1 Li s + 131 -3.034290 7 Li s 150 2.573641 8 H s + 102 2.498397 6 Li s 43 2.460455 3 H s + 53 -2.096612 4 H s 33 -2.065898 2 H s + 71 -2.005855 5 Li py 129 -2.003562 7 Li py - Vector 46 Occ=0.000000D+00 E= 6.836548D-03 - MO Center= -2.0D-02, 1.7D-01, 7.4D-04, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 6.926185D-03 + MO Center= -2.0D-02, 1.8D-01, 1.5D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.266727 5 Li s 131 -14.255128 7 Li s - 53 3.494756 4 H s 33 -3.457533 2 H s - 134 2.296946 7 Li pz 74 -2.256147 5 Li px - 76 2.251507 5 Li pz 132 -2.222045 7 Li px - 69 -1.989590 5 Li s 127 1.979109 7 Li s + 73 14.106220 5 Li s 131 -14.090909 7 Li s + 53 3.486095 4 H s 33 -3.449284 2 H s + 134 2.289559 7 Li pz 74 -2.249546 5 Li px + 76 2.246957 5 Li pz 132 -2.216588 7 Li px + 69 -2.034908 5 Li s 127 2.025048 7 Li s - Vector 47 Occ=0.000000D+00 E= 8.661617D-03 - MO Center= 3.1D-02, -6.4D-01, 2.7D-02, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 8.790226D-03 + MO Center= 3.2D-02, -6.5D-01, 2.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.398459 6 Li s 10 7.309660 1 Li s - 99 2.864302 6 Li px 11 2.827302 1 Li px - 101 2.806008 6 Li pz 13 2.791045 1 Li pz - 102 2.403192 6 Li s 43 2.255334 3 H s - 150 -2.016018 8 H s 14 -1.746936 1 Li s + 98 -7.358354 6 Li s 10 7.270915 1 Li s + 99 2.849604 6 Li px 11 2.812186 1 Li px + 101 2.791319 6 Li pz 13 2.776031 1 Li pz + 102 2.769152 6 Li s 43 2.260753 3 H s + 14 -2.107963 1 Li s 150 -2.027247 8 H s - Vector 48 Occ=0.000000D+00 E= 1.874278D-02 - MO Center= -1.8D-04, -9.8D-02, -5.1D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.879355D-02 + MO Center= -1.4D-05, -9.6D-02, -5.0D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.626942 6 Li s 14 11.372047 1 Li s - 131 -10.559888 7 Li s 73 -10.495470 5 Li s - 69 -6.314852 5 Li s 127 -6.305185 7 Li s - 33 4.003353 2 H s 53 3.985866 4 H s - 150 3.029348 8 H s 43 3.007679 3 H s + 102 11.698406 6 Li s 14 11.434532 1 Li s + 131 -10.628507 7 Li s 73 -10.563006 5 Li s + 69 -6.327506 5 Li s 127 -6.318053 7 Li s + 33 4.001518 2 H s 53 3.984191 4 H s + 150 3.041022 8 H s 43 3.021109 3 H s - Vector 49 Occ=0.000000D+00 E= 2.864676D-02 + Vector 49 Occ=0.000000D+00 E= 2.869704D-02 MO Center= 1.9D-02, -5.0D-01, 1.8D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.717345 5 Li s 131 -12.653900 7 Li s - 53 -4.260293 4 H s 33 4.222842 2 H s - 69 -3.391020 5 Li s 127 3.403200 7 Li s - 76 1.837545 5 Li pz 134 1.833876 7 Li pz - 132 -1.810456 7 Li px 74 -1.798967 5 Li px + 73 12.793701 5 Li s 131 -12.730680 7 Li s + 53 -4.257898 4 H s 33 4.220322 2 H s + 69 -3.383892 5 Li s 127 3.395618 7 Li s + 76 1.851694 5 Li pz 134 1.848421 7 Li pz + 132 -1.824458 7 Li px 74 -1.813157 5 Li px - Vector 50 Occ=0.000000D+00 E= 3.350845D-02 - MO Center= 2.3D-01, 1.1D+00, 2.0D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 3.357831D-02 + MO Center= 2.4D-01, 1.1D+00, 2.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.233223 6 Li s 98 -8.427415 6 Li s - 14 -6.641653 1 Li s 10 5.059568 1 Li s - 150 -4.012681 8 H s 43 2.428506 3 H s - 104 2.317253 6 Li py 100 -2.079301 6 Li py - 72 1.930643 5 Li pz 128 1.931471 7 Li px + 102 10.323531 6 Li s 98 -8.421967 6 Li s + 14 -6.646885 1 Li s 10 4.980890 1 Li s + 150 -4.044418 8 H s 43 2.424429 3 H s + 104 2.331933 6 Li py 100 -2.077798 6 Li py + 72 1.937287 5 Li pz 128 1.937963 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.522090D-02 - MO Center= -1.7D-01, -8.6D-02, -1.6D-01, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.524796D-02 + MO Center= -1.7D-01, -8.4D-02, -1.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.077487 1 Li s 14 -7.308266 1 Li s - 69 -7.315595 5 Li s 127 -7.336683 7 Li s - 131 5.027793 7 Li s 73 5.000518 5 Li s - 98 4.270474 6 Li s 43 4.073021 3 H s - 33 -3.826386 2 H s 53 -3.821436 4 H s + 10 8.092774 1 Li s 14 -7.394833 1 Li s + 69 -7.294714 5 Li s 127 -7.314755 7 Li s + 131 5.044201 7 Li s 73 5.016444 5 Li s + 98 4.219718 6 Li s 43 4.088090 3 H s + 33 -3.821879 2 H s 53 -3.816446 4 H s - Vector 52 Occ=0.000000D+00 E= 3.665456D-02 - MO Center= -6.3D-02, -4.2D-01, -2.8D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.673718D-02 + MO Center= -6.3D-02, -4.1D-01, -2.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.182260 1 Li pz 15 2.132931 1 Li px - 105 2.121396 6 Li pz 103 -2.105285 6 Li px - 13 1.789524 1 Li pz 11 -1.762786 1 Li px - 101 -1.741148 6 Li pz 99 1.724501 6 Li px - 74 1.538765 5 Li px 134 -1.530911 7 Li pz + 17 -2.191466 1 Li pz 15 2.141564 1 Li px + 105 2.130906 6 Li pz 103 -2.114644 6 Li px + 13 1.790345 1 Li pz 11 -1.763354 1 Li px + 101 -1.742338 6 Li pz 99 1.725059 6 Li px + 74 1.545470 5 Li px 134 -1.538136 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.980533D-02 - MO Center= -9.6D-03, -6.7D-01, -1.8D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 3.988480D-02 + MO Center= -9.5D-03, -6.8D-01, -1.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.123434 5 Li s 131 -5.130884 7 Li s - 69 -4.395541 5 Li s 127 4.342878 7 Li s - 71 2.181198 5 Li py 129 -2.169122 7 Li py - 75 -1.899181 5 Li py 133 1.897962 7 Li py - 101 -1.388343 6 Li pz 13 -1.378641 1 Li pz + 73 5.210157 5 Li s 131 -5.219499 7 Li s + 69 -4.396590 5 Li s 127 4.344587 7 Li s + 71 2.181484 5 Li py 129 -2.169462 7 Li py + 75 -1.922176 5 Li py 133 1.921339 7 Li py + 101 -1.392306 6 Li pz 13 -1.382154 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.330251D-02 + Vector 54 Occ=0.000000D+00 E= 4.332550D-02 MO Center= -3.0D-02, 5.6D-01, -2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.535727 1 Li s 102 -8.718650 6 Li s - 43 7.310523 3 H s 150 -7.187423 8 H s - 98 5.850088 6 Li s 10 -5.678891 1 Li s - 100 2.109708 6 Li py 149 2.093526 8 H s - 42 -2.066634 3 H s 12 -1.964580 1 Li py + 14 9.552534 1 Li s 102 -8.736636 6 Li s + 43 7.297110 3 H s 150 -7.174538 8 H s + 98 5.848128 6 Li s 10 -5.677609 1 Li s + 100 2.117079 6 Li py 149 2.090006 8 H s + 42 -2.063299 3 H s 12 -1.972335 1 Li py - Vector 55 Occ=0.000000D+00 E= 4.778251D-02 - MO Center= -5.2D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 4.787689D-02 + MO Center= -5.3D-02, -2.0D+00, -6.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.484649 1 Li s 102 -32.501303 6 Li s - 98 7.121010 6 Li s 10 -7.023095 1 Li s - 15 5.299030 1 Li px 103 5.265212 6 Li px - 17 5.216755 1 Li pz 105 5.177278 6 Li pz - 99 -1.443531 6 Li px 101 -1.426403 6 Li pz + 14 32.721110 1 Li s 102 -32.730586 6 Li s + 98 7.138150 6 Li s 10 -7.044690 1 Li s + 15 5.336861 1 Li px 103 5.302077 6 Li px + 17 5.254397 1 Li pz 105 5.213475 6 Li pz + 99 -1.446620 6 Li px 101 -1.429424 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.248493D-02 - MO Center= -2.3D-02, -1.1D+00, -3.2D-02, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.254942D-02 + MO Center= -2.3D-02, -1.2D+00, -3.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.304106 6 Li s 14 12.976648 1 Li s - 73 -12.793969 5 Li s 131 -12.753470 7 Li s - 69 8.927345 5 Li s 127 8.925845 7 Li s - 10 -6.752265 1 Li s 98 -6.745626 6 Li s - 53 -3.228397 4 H s 33 -3.206949 2 H s + 102 13.398802 6 Li s 14 13.047831 1 Li s + 73 -12.875520 5 Li s 131 -12.835383 7 Li s + 69 8.932406 5 Li s 127 8.930903 7 Li s + 10 -6.758644 1 Li s 98 -6.756173 6 Li s + 53 -3.228591 4 H s 33 -3.206758 2 H s - Vector 57 Occ=0.000000D+00 E= 6.094109D-02 - MO Center= -1.1D-02, 8.8D-02, -6.8D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.106500D-02 + MO Center= -1.1D-02, 9.9D-02, -6.5D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.753888 5 Li s 131 -14.803859 7 Li s - 33 -4.537874 2 H s 53 4.512484 4 H s - 127 4.320538 7 Li s 69 -4.294134 5 Li s - 134 2.742224 7 Li pz 74 -2.686192 5 Li px - 76 2.642512 5 Li pz 132 -2.613391 7 Li px + 73 14.867389 5 Li s 131 -14.919800 7 Li s + 33 -4.539744 2 H s 53 4.513611 4 H s + 127 4.331109 7 Li s 69 -4.304112 5 Li s + 134 2.764161 7 Li pz 74 -2.707264 5 Li px + 76 2.663806 5 Li pz 132 -2.634604 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.973077D-02 - MO Center= 4.8D-04, 2.9D-01, 4.0D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.978343D-02 + MO Center= 4.5D-04, 3.0D-01, 4.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.467522 4 H s 33 4.415468 2 H s - 102 4.161157 6 Li s 131 -3.909662 7 Li s - 73 -3.792511 5 Li s 14 3.565630 1 Li s - 10 -2.981453 1 Li s 98 -2.649447 6 Li s - 52 -1.032130 4 H s 11 -1.019711 1 Li px + 53 4.469201 4 H s 33 4.416465 2 H s + 102 4.237680 6 Li s 131 -3.984672 7 Li s + 73 -3.863456 5 Li s 14 3.639438 1 Li s + 10 -3.002142 1 Li s 98 -2.671081 6 Li s + 52 -1.033222 4 H s 11 -1.022128 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.732905D-02 - MO Center= 5.4D-02, -6.7D-01, 5.6D-02, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.738241D-02 + MO Center= 5.5D-02, -6.7D-01, 5.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.497371 1 Li s 69 -6.886600 5 Li s - 127 -6.909972 7 Li s 73 -6.401825 5 Li s - 131 -6.365470 7 Li s 33 3.673553 2 H s - 53 3.651501 4 H s 102 3.229248 6 Li s - 150 2.479894 8 H s 43 2.346016 3 H s + 14 10.591038 1 Li s 69 -6.894352 5 Li s + 127 -6.917831 7 Li s 73 -6.402534 5 Li s + 131 -6.365643 7 Li s 33 3.668038 2 H s + 53 3.645835 4 H s 102 3.137593 6 Li s + 150 2.486158 8 H s 43 2.343634 3 H s - Vector 60 Occ=0.000000D+00 E= 7.882796D-02 - MO Center= -6.0D-02, -6.4D-01, -6.1D-02, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 7.885561D-02 + MO Center= -6.0D-02, -6.4D-01, -6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.002661 6 Li s 14 22.885574 1 Li s - 98 -5.107715 6 Li s 10 4.735143 1 Li s - 103 3.160990 6 Li px 105 3.097809 6 Li pz - 104 -2.916213 6 Li py 15 2.897498 1 Li px - 17 2.863272 1 Li pz 11 2.471939 1 Li px + 102 -25.141016 6 Li s 14 22.979881 1 Li s + 98 -5.098759 6 Li s 10 4.719196 1 Li s + 103 3.181462 6 Li px 105 3.117947 6 Li pz + 104 -2.931416 6 Li py 15 2.910572 1 Li px + 17 2.876329 1 Li pz 11 2.470317 1 Li px - Vector 61 Occ=0.000000D+00 E= 1.322955D-01 + Vector 61 Occ=0.000000D+00 E= 1.322964D-01 MO Center= 5.8D-03, 7.2D-01, 9.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.626657 5 Li dxy 145 -0.622130 7 Li dyz - 142 -0.589401 7 Li dxy 87 0.573024 5 Li dyz - 88 0.497122 5 Li dzz 141 -0.494159 7 Li dxx - 83 -0.469604 5 Li dxx 146 0.466370 7 Li dzz - 24 0.186186 1 Li dxx 29 -0.186995 1 Li dzz + 84 0.626668 5 Li dxy 145 -0.622142 7 Li dyz + 142 -0.589406 7 Li dxy 87 0.573034 5 Li dyz + 88 0.497118 5 Li dzz 141 -0.494152 7 Li dxx + 83 -0.469599 5 Li dxx 146 0.466366 7 Li dzz + 24 0.186192 1 Li dxx 29 -0.186994 1 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.351719D-01 + Vector 62 Occ=0.000000D+00 E= 1.352112D-01 MO Center= -7.7D-03, -3.8D-01, -1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.649808 5 Li s 131 -2.662470 7 Li s - 14 2.604262 1 Li s 102 2.595850 6 Li s - 98 1.395324 6 Li s 10 1.302784 1 Li s - 6 -1.110026 1 Li s 94 -1.103879 6 Li s - 100 1.097116 6 Li py 12 1.054614 1 Li py + 131 -2.667065 7 Li s 73 -2.653729 5 Li s + 14 2.608419 1 Li s 102 2.599812 6 Li s + 98 1.393734 6 Li s 10 1.301277 1 Li s + 6 -1.110403 1 Li s 94 -1.104246 6 Li s + 100 1.096234 6 Li py 12 1.053826 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.534219D-01 + Vector 63 Occ=0.000000D+00 E= 1.534249D-01 MO Center= -2.6D-02, -4.4D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.561923 1 Li dyz 25 0.551918 1 Li dxy - 116 0.553529 6 Li dyz 113 -0.544078 6 Li dxy - 87 0.523939 5 Li dyz 142 -0.521556 7 Li dxy - 84 0.461127 5 Li dxy 97 -0.457479 6 Li pz - 95 0.444041 6 Li px 145 -0.443396 7 Li dyz + 28 -0.561897 1 Li dyz 25 0.551889 1 Li dxy + 116 0.553553 6 Li dyz 113 -0.544098 6 Li dxy + 87 0.524027 5 Li dyz 142 -0.521640 7 Li dxy + 84 0.461022 5 Li dxy 97 -0.457554 6 Li pz + 95 0.444111 6 Li px 145 -0.443290 7 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.541314D-01 - MO Center= -3.5D-03, 3.3D-01, -6.6D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.541328D-01 + MO Center= -3.6D-03, 3.3D-01, -6.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.478146 4 H s 33 2.461808 2 H s - 73 -1.137985 5 Li s 131 1.141589 7 Li s - 69 0.963355 5 Li s 127 -0.964475 7 Li s - 85 -0.784647 5 Li dxz 143 0.780318 7 Li dxz - 144 -0.518523 7 Li dyy 86 0.514916 5 Li dyy + 53 -2.478111 4 H s 33 2.461759 2 H s + 73 -1.140568 5 Li s 131 1.144201 7 Li s + 69 0.963485 5 Li s 127 -0.964595 7 Li s + 85 -0.784575 5 Li dxz 143 0.780252 7 Li dxz + 144 -0.518573 7 Li dyy 86 0.514966 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.574288D-01 + Vector 65 Occ=0.000000D+00 E= 1.574309D-01 MO Center= -2.6D-02, -6.5D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.423395 8 H s 43 2.360791 3 H s - 14 1.982767 1 Li s 102 -1.888171 6 Li s - 98 1.376748 6 Li s 149 -1.123288 8 H s - 10 -1.094798 1 Li s 42 1.096913 3 H s - 27 -0.761618 1 Li dyy 115 0.730116 6 Li dyy + 150 -2.423419 8 H s 43 2.360744 3 H s + 14 1.991251 1 Li s 102 -1.896793 6 Li s + 98 1.376736 6 Li s 149 -1.123398 8 H s + 10 -1.094786 1 Li s 42 1.096968 3 H s + 27 -0.761628 1 Li dyy 115 0.730133 6 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.719595D-01 + Vector 66 Occ=0.000000D+00 E= 1.719634D-01 MO Center= 2.5D-02, -2.4D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.166465 2 H s 53 -2.166074 4 H s - 145 0.641811 7 Li dyz 84 -0.624541 5 Li dxy - 87 0.595224 5 Li dyz 142 -0.594187 7 Li dxy - 116 0.517783 6 Li dyz 32 -0.511195 2 H s - 52 0.512058 4 H s 113 -0.512975 6 Li dxy + 33 2.166332 2 H s 53 -2.165945 4 H s + 145 0.641868 7 Li dyz 84 -0.624598 5 Li dxy + 87 0.595286 5 Li dyz 142 -0.594248 7 Li dxy + 116 0.517792 6 Li dyz 32 -0.511178 2 H s + 52 0.512051 4 H s 113 -0.512983 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.951128D-01 + Vector 67 Occ=0.000000D+00 E= 1.951168D-01 MO Center= 1.2D-03, -5.9D-01, -2.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.036245 5 Li s 127 4.025427 7 Li s - 10 -3.373496 1 Li s 98 -3.375631 6 Li s - 43 -1.748366 3 H s 150 -1.521134 8 H s - 73 -1.301810 5 Li s 131 -1.299116 7 Li s - 102 1.249459 6 Li s 14 1.219882 1 Li s + 69 4.037224 5 Li s 127 4.026420 7 Li s + 10 -3.374280 1 Li s 98 -3.376435 6 Li s + 43 -1.748819 3 H s 150 -1.521590 8 H s + 73 -1.306796 5 Li s 131 -1.304094 7 Li s + 102 1.254676 6 Li s 14 1.224682 1 Li s - Vector 68 Occ=0.000000D+00 E= 2.070222D-01 + Vector 68 Occ=0.000000D+00 E= 2.070321D-01 MO Center= 7.6D-02, -8.9D-01, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.995712 6 Li s 10 2.943417 1 Li s - 69 -2.484807 5 Li s 32 -2.175660 2 H s - 52 -2.087840 4 H s 127 -2.066448 7 Li s - 71 1.006331 5 Li py 14 -0.995257 1 Li s - 129 0.960225 7 Li py 131 0.933360 7 Li s + 98 2.998214 6 Li s 10 2.945800 1 Li s + 69 -2.484704 5 Li s 32 -2.175861 2 H s + 52 -2.088660 4 H s 127 -2.069078 7 Li s + 14 -1.006564 1 Li s 71 1.006407 5 Li py + 129 0.960580 7 Li py 131 0.943844 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.084205D-01 - MO Center= -4.0D-02, 7.7D-01, 7.1D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.084392D-01 + MO Center= -4.0D-02, 7.7D-01, 7.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.009504 7 Li s 69 -2.650972 5 Li s - 53 -1.650252 4 H s 33 1.627148 2 H s - 143 -1.383817 7 Li dxz 130 -1.359229 7 Li pz - 85 1.331447 5 Li dxz 128 1.325941 7 Li px - 72 -1.264036 5 Li pz 70 1.248022 5 Li px + 127 3.010052 7 Li s 69 -2.653708 5 Li s + 53 -1.649216 4 H s 33 1.626209 2 H s + 143 -1.383768 7 Li dxz 130 -1.359475 7 Li pz + 85 1.331710 5 Li dxz 128 1.326216 7 Li px + 72 -1.264787 5 Li pz 70 1.248788 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.180680D-01 + Vector 70 Occ=0.000000D+00 E= 2.180722D-01 MO Center= -2.0D-02, -9.3D-01, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.841340 6 Li dxx 117 -0.842957 6 Li dzz - 24 0.830595 1 Li dxx 29 -0.827478 1 Li dzz - 28 0.399614 1 Li dyz 25 -0.384434 1 Li dxy - 113 0.333736 6 Li dxy 83 0.328220 5 Li dxx - 116 -0.329342 6 Li dyz 146 -0.329497 7 Li dzz + 112 0.841361 6 Li dxx 117 -0.842959 6 Li dzz + 24 0.830602 1 Li dxx 29 -0.827471 1 Li dzz + 28 0.399594 1 Li dyz 25 -0.384411 1 Li dxy + 113 0.333727 6 Li dxy 83 0.328217 5 Li dxx + 116 -0.329334 6 Li dyz 146 -0.329537 7 Li dzz - Vector 71 Occ=0.000000D+00 E= 2.194297D-01 + Vector 71 Occ=0.000000D+00 E= 2.194340D-01 MO Center= 4.6D-03, 1.2D-01, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.174850 2 H s 53 3.186694 4 H s - 32 2.056035 2 H s 52 2.059952 4 H s - 69 -1.893312 5 Li s 127 -1.875967 7 Li s - 102 1.668036 6 Li s 98 -1.629458 6 Li s - 73 -1.179061 5 Li s 131 -1.182484 7 Li s + 33 3.175059 2 H s 53 3.186907 4 H s + 32 2.055969 2 H s 52 2.059890 4 H s + 69 -1.894026 5 Li s 127 -1.876686 7 Li s + 102 1.668743 6 Li s 98 -1.629621 6 Li s + 73 -1.179032 5 Li s 131 -1.182436 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.243998D-01 + Vector 72 Occ=0.000000D+00 E= 2.244034D-01 MO Center= -2.0D-02, -9.7D-02, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.973227 1 Li s 102 -2.564551 6 Li s - 10 -2.205620 1 Li s 98 1.849146 6 Li s - 43 1.547224 3 H s 150 -1.403644 8 H s - 7 -1.146522 1 Li px 9 -1.131702 1 Li pz - 84 1.030864 5 Li dxy 142 1.026243 7 Li dxy + 14 2.976084 1 Li s 102 -2.566909 6 Li s + 10 -2.205899 1 Li s 98 1.849237 6 Li s + 43 1.547385 3 H s 150 -1.403724 8 H s + 7 -1.146489 1 Li px 9 -1.131669 1 Li pz + 84 1.030886 5 Li dxy 142 1.026266 7 Li dxy - Vector 73 Occ=0.000000D+00 E= 2.432534D-01 + Vector 73 Occ=0.000000D+00 E= 2.432597D-01 MO Center= -3.1D-02, -2.0D-02, -3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.797143 1 Li s 149 1.661127 8 H s - 42 -1.590563 3 H s 98 -1.494117 6 Li s - 43 -1.204829 3 H s 150 1.151824 8 H s - 94 0.845635 6 Li s 102 -0.811893 6 Li s - 11 0.798252 1 Li px 95 -0.797663 6 Li px + 10 1.797006 1 Li s 149 1.661187 8 H s + 42 -1.590652 3 H s 98 -1.493853 6 Li s + 43 -1.204738 3 H s 150 1.151887 8 H s + 94 0.845844 6 Li s 102 -0.806575 6 Li s + 11 0.798330 1 Li px 95 -0.797951 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.727491D-01 - MO Center= -1.0D-03, 9.2D-02, -3.0D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.727563D-01 + MO Center= -9.9D-04, 9.2D-02, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.108991 5 Li s 131 -2.088203 7 Li s - 14 2.012109 1 Li s 102 1.753639 6 Li s - 65 1.722310 5 Li s 123 1.714778 7 Li s - 42 -1.643916 3 H s 149 -1.539643 8 H s - 32 -1.521895 2 H s 52 -1.527573 4 H s + 73 -2.113339 5 Li s 131 -2.092632 7 Li s + 14 2.016696 1 Li s 102 1.757768 6 Li s + 65 1.722143 5 Li s 123 1.714618 7 Li s + 42 -1.644024 3 H s 149 -1.539807 8 H s + 32 -1.521766 2 H s 52 -1.527443 4 H s - Vector 75 Occ=0.000000D+00 E= 2.854265D-01 + Vector 75 Occ=0.000000D+00 E= 2.854342D-01 MO Center= -7.7D-03, -5.4D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.488393 5 Li s 131 3.468773 7 Li s - 127 -3.229696 7 Li s 69 3.174334 5 Li s - 52 -1.746023 4 H s 32 1.700178 2 H s - 123 -1.434833 7 Li s 65 1.419471 5 Li s - 33 1.378817 2 H s 67 -1.343991 5 Li py + 73 3.496535 5 Li s 131 -3.476917 7 Li s + 127 3.230581 7 Li s 69 -3.175163 5 Li s + 52 1.746176 4 H s 32 -1.700252 2 H s + 123 1.434507 7 Li s 65 -1.419163 5 Li s + 33 -1.379186 2 H s 67 1.344069 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.875360D-01 + Vector 76 Occ=0.000000D+00 E= 2.875430D-01 MO Center= -1.5D-02, 4.9D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.954867 1 Li s 131 -1.895398 7 Li s - 102 1.864850 6 Li s 32 -1.853834 2 H s - 53 1.854718 4 H s 33 1.815908 2 H s - 52 -1.784772 4 H s 73 -1.779035 5 Li s - 43 1.514898 3 H s 69 -1.516137 5 Li s + 14 1.958158 1 Li s 131 -1.899027 7 Li s + 102 1.868424 6 Li s 32 -1.854027 2 H s + 53 1.854696 4 H s 33 1.815822 2 H s + 52 -1.784910 4 H s 73 -1.782177 5 Li s + 43 1.515061 3 H s 69 -1.516139 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.963745D-01 + Vector 77 Occ=0.000000D+00 E= 2.963816D-01 MO Center= 1.7D-03, -3.8D-01, -6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.187392 6 Li s 10 6.154644 1 Li s - 102 3.697311 6 Li s 14 -3.648482 1 Li s - 7 1.574933 1 Li px 9 1.553203 1 Li pz - 95 1.551913 6 Li px 97 1.523813 6 Li pz - 113 1.375687 6 Li dxy 116 1.357129 6 Li dyz + 98 -6.187604 6 Li s 10 6.154787 1 Li s + 102 3.711303 6 Li s 14 -3.661968 1 Li s + 7 1.574694 1 Li px 9 1.552965 1 Li pz + 95 1.551679 6 Li px 97 1.523583 6 Li pz + 113 1.375714 6 Li dxy 116 1.357152 6 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.204142D-01 - MO Center= 7.6D-02, 1.3D+00, -8.9D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.204276D-01 + MO Center= 7.8D-02, 1.3D+00, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.650310 1 Li s 73 -2.613561 5 Li s - 131 -2.393744 7 Li s 149 -2.070560 8 H s - 43 2.043981 3 H s 42 -2.023922 3 H s - 102 2.010972 6 Li s 150 1.982040 8 H s - 127 -1.912261 7 Li s 69 -1.875122 5 Li s + 14 2.645893 1 Li s 73 -2.612503 5 Li s + 131 -2.386308 7 Li s 149 -2.068048 8 H s + 43 2.042553 3 H s 42 -2.021445 3 H s + 102 2.007197 6 Li s 150 1.980583 8 H s + 127 -1.912011 7 Li s 69 -1.874911 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.204613D-01 - MO Center= 5.5D-02, -6.0D-01, 7.6D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.204677D-01 + MO Center= 5.3D-02, -5.9D-01, 7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.125043 6 Li dxy 116 -1.128017 6 Li dyz - 25 -0.993392 1 Li dxy 28 0.998328 1 Li dyz - 142 -0.879518 7 Li dxy 87 0.832091 5 Li dyz - 84 0.818585 5 Li dxy 145 -0.771818 7 Li dyz - 117 0.663332 6 Li dzz 99 0.646211 6 Li px + 113 1.125065 6 Li dxy 116 -1.125525 6 Li dyz + 25 -0.993675 1 Li dxy 28 0.995988 1 Li dyz + 142 -0.881839 7 Li dxy 87 0.827989 5 Li dyz + 84 0.820538 5 Li dxy 145 -0.767991 7 Li dyz + 117 0.666924 6 Li dzz 99 0.648002 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.229833D-01 + Vector 80 Occ=0.000000D+00 E= 3.229880D-01 MO Center= -1.1D-01, -5.7D-01, -4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.771147 2 H s 52 -4.793101 4 H s - 131 3.252769 7 Li s 73 -3.099243 5 Li s - 123 -1.580471 7 Li s 125 1.575486 7 Li py - 67 -1.563141 5 Li py 65 1.517454 5 Li s - 24 1.339494 1 Li dxx 29 -1.317200 1 Li dzz + 32 4.771432 2 H s 52 -4.793341 4 H s + 131 3.253757 7 Li s 73 -3.099968 5 Li s + 123 -1.580208 7 Li s 125 1.575476 7 Li py + 67 -1.563061 5 Li py 65 1.517012 5 Li s + 24 1.339688 1 Li dxx 29 -1.317348 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.473666D-01 + Vector 81 Occ=0.000000D+00 E= 3.473811D-01 MO Center= -1.1D-02, -8.2D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.797938 1 Li s 102 -15.838649 6 Li s - 7 -3.042378 1 Li px 95 -3.039546 6 Li px - 114 3.015014 6 Li dxz 9 -2.989215 1 Li pz - 26 -3.000729 1 Li dxz 97 -2.986891 6 Li pz - 10 -2.947596 1 Li s 98 2.902953 6 Li s + 14 15.821633 1 Li s 102 -15.862567 6 Li s + 7 -3.042563 1 Li px 95 -3.039725 6 Li px + 114 3.015239 6 Li dxz 9 -2.989341 1 Li pz + 26 -3.000958 1 Li dxz 97 -2.987009 6 Li pz + 10 -2.948367 1 Li s 98 2.903768 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.486346D-01 + Vector 82 Occ=0.000000D+00 E= 3.486454D-01 MO Center= 2.2D-02, 1.3D+00, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.264965 5 Li s 131 -6.274203 7 Li s - 65 -2.925599 5 Li s 123 2.917059 7 Li s - 69 -1.870558 5 Li s 127 1.859948 7 Li s - 86 1.572735 5 Li dyy 144 -1.568298 7 Li dyy - 88 1.303171 5 Li dzz 141 -1.296739 7 Li dxx + 73 6.269537 5 Li s 131 -6.278781 7 Li s + 65 -2.925815 5 Li s 123 2.917292 7 Li s + 69 -1.871229 5 Li s 127 1.860616 7 Li s + 86 1.572762 5 Li dyy 144 -1.568338 7 Li dyy + 88 1.303330 5 Li dzz 141 -1.296888 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.664870D-01 + Vector 83 Occ=0.000000D+00 E= 3.664923D-01 MO Center= 2.5D-02, 1.5D+00, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.102881 5 Li s 127 4.103038 7 Li s - 65 2.840078 5 Li s 123 2.842545 7 Li s - 43 -2.375633 3 H s 150 -2.366802 8 H s - 149 2.284171 8 H s 42 2.205205 3 H s - 98 -1.803150 6 Li s 88 -1.710994 5 Li dzz + 69 4.104274 5 Li s 127 4.104423 7 Li s + 65 2.839852 5 Li s 123 2.842305 7 Li s + 43 -2.376289 3 H s 150 -2.367445 8 H s + 149 2.284389 8 H s 42 2.205388 3 H s + 98 -1.803619 6 Li s 88 -1.710972 5 Li dzz - Vector 84 Occ=0.000000D+00 E= 3.862628D-01 + Vector 84 Occ=0.000000D+00 E= 3.862730D-01 MO Center= -2.9D-02, -1.2D+00, -3.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.771908 1 Li s 102 -14.579055 6 Li s - 15 1.859458 1 Li px 17 1.838641 1 Li pz - 103 1.785515 6 Li px 105 1.747842 6 Li pz - 7 -1.678448 1 Li px 95 -1.668702 6 Li px - 9 -1.649408 1 Li pz 97 -1.644496 6 Li pz + 14 14.792739 1 Li s 102 -14.599648 6 Li s + 15 1.862831 1 Li px 17 1.841048 1 Li pz + 103 1.788794 6 Li px 105 1.750119 6 Li pz + 7 -1.679893 1 Li px 95 -1.670134 6 Li px + 9 -1.649354 1 Li pz 97 -1.644441 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.863927D-01 + Vector 85 Occ=0.000000D+00 E= 3.864020D-01 MO Center= 8.4D-03, 1.8D-01, -6.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.908245 5 Li s 131 -4.919687 7 Li s - 32 2.089544 2 H s 52 -2.099283 4 H s - 67 -1.121815 5 Li py 125 1.117882 7 Li py - 86 1.039833 5 Li dyy 144 -1.034250 7 Li dyy - 75 -0.998679 5 Li py 133 0.992424 7 Li py + 73 4.913953 5 Li s 131 -4.925540 7 Li s + 32 2.089350 2 H s 52 -2.099123 4 H s + 67 -1.121779 5 Li py 125 1.117844 7 Li py + 86 1.039581 5 Li dyy 144 -1.034004 7 Li dyy + 75 -1.000161 5 Li py 133 0.993885 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.910784D-01 + Vector 86 Occ=0.000000D+00 E= 3.910872D-01 MO Center= -2.0D-02, -7.5D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.132585 6 Li s 14 5.511647 1 Li s - 73 -5.496218 5 Li s 131 -5.467881 7 Li s - 6 -2.369813 1 Li s 94 -2.306556 6 Li s - 125 -1.706211 7 Li py 67 -1.695598 5 Li py - 10 -1.415479 1 Li s 98 -1.349882 6 Li s + 102 6.138944 6 Li s 14 5.515591 1 Li s + 73 -5.501147 5 Li s 131 -5.472984 7 Li s + 6 -2.369487 1 Li s 94 -2.306378 6 Li s + 125 -1.706300 7 Li py 67 -1.695718 5 Li py + 10 -1.416045 1 Li s 98 -1.350573 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.032893D-01 + Vector 87 Occ=0.000000D+00 E= 4.032954D-01 MO Center= 1.6D-02, 7.4D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.857778 5 Li px 68 0.861259 5 Li pz - 124 -0.860914 7 Li px 126 -0.828192 7 Li pz - 62 -0.640899 5 Li px 64 -0.630165 5 Li pz - 120 0.631696 7 Li px 122 0.620851 7 Li pz - 70 -0.542194 5 Li px 72 -0.529239 5 Li pz + 66 0.857818 5 Li px 68 0.861269 5 Li pz + 124 -0.860928 7 Li px 126 -0.828223 7 Li pz + 62 -0.640916 5 Li px 64 -0.630152 5 Li pz + 120 0.631687 7 Li px 122 0.620865 7 Li pz + 70 -0.542319 5 Li px 72 -0.529361 5 Li pz - Vector 88 Occ=0.000000D+00 E= 4.060611D-01 + Vector 88 Occ=0.000000D+00 E= 4.060664D-01 MO Center= -8.2D-02, -1.5D+00, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.101626 1 Li s 10 3.083090 1 Li s - 94 -3.072908 6 Li s 14 -2.984144 1 Li s - 98 -2.908861 6 Li s 102 2.911612 6 Li s - 24 -1.755981 1 Li dxx 29 -1.751430 1 Li dzz - 112 1.748669 6 Li dxx 117 1.750384 6 Li dzz + 6 3.102241 1 Li s 10 3.083728 1 Li s + 94 -3.072540 6 Li s 14 -2.989250 1 Li s + 98 -2.908386 6 Li s 102 2.915523 6 Li s + 24 -1.756249 1 Li dxx 29 -1.751701 1 Li dzz + 112 1.748454 6 Li dxx 117 1.750172 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.077280D-01 - MO Center= 2.5D-02, -6.7D-01, 3.4D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.077325D-01 + MO Center= 2.5D-02, -6.7D-01, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.687252 5 Li s 127 4.695892 7 Li s - 98 -3.165568 6 Li s 10 -3.017843 1 Li s - 94 -2.614001 6 Li s 6 -2.463938 1 Li s - 102 2.423746 6 Li s 14 2.362364 1 Li s - 131 -2.337472 7 Li s 73 -2.320194 5 Li s + 69 4.687414 5 Li s 127 4.696060 7 Li s + 98 -3.166559 6 Li s 10 -3.017717 1 Li s + 94 -2.614576 6 Li s 6 -2.463413 1 Li s + 102 2.427565 6 Li s 14 2.364832 1 Li s + 131 -2.340627 7 Li s 73 -2.323286 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.167107D-01 + Vector 90 Occ=0.000000D+00 E= 4.167202D-01 MO Center= -1.2D-02, -8.0D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.220326 2 H s 52 -3.214451 4 H s - 73 2.096051 5 Li s 131 -2.102041 7 Li s - 9 -1.667737 1 Li pz 33 -1.657445 2 H s - 97 -1.659176 6 Li pz 7 1.643297 1 Li px - 53 1.636596 4 H s 95 1.633127 6 Li px + 32 3.220271 2 H s 52 -3.214387 4 H s + 73 2.099267 5 Li s 131 -2.105268 7 Li s + 9 -1.667871 1 Li pz 33 -1.657713 2 H s + 97 -1.659300 6 Li pz 7 1.643430 1 Li px + 53 1.636859 4 H s 95 1.633244 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.240332D-01 + Vector 91 Occ=0.000000D+00 E= 4.240450D-01 MO Center= 2.5D-02, -9.0D-01, 2.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.725976 6 Li s 73 -2.252963 5 Li s - 131 -2.248464 7 Li s 14 1.795691 1 Li s - 42 -1.404400 3 H s 96 -1.318336 6 Li py - 8 -1.155845 1 Li py 92 0.818473 6 Li py - 4 0.768075 1 Li py 68 0.729571 5 Li pz + 102 2.730482 6 Li s 73 -2.256214 5 Li s + 131 -2.251842 7 Li s 14 1.797970 1 Li s + 42 -1.404774 3 H s 96 -1.318610 6 Li py + 8 -1.156061 1 Li py 92 0.818484 6 Li py + 4 0.768101 1 Li py 68 0.729631 5 Li pz - Vector 92 Occ=0.000000D+00 E= 4.303873D-01 + Vector 92 Occ=0.000000D+00 E= 4.303906D-01 MO Center= 5.2D-02, 1.7D+00, 6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.023828 3 H s 149 -5.043555 8 H s - 43 -4.415769 3 H s 150 4.116788 8 H s - 7 -1.087052 1 Li px 95 -1.091871 6 Li px - 97 -1.075944 6 Li pz 9 -1.067470 1 Li pz - 41 -1.048181 3 H s 148 1.025710 8 H s + 42 5.023886 3 H s 149 -5.043755 8 H s + 43 -4.415935 3 H s 150 4.116980 8 H s + 7 -1.087161 1 Li px 95 -1.092008 6 Li px + 97 -1.076069 6 Li pz 9 -1.067574 1 Li pz + 41 -1.048182 3 H s 148 1.025725 8 H s - Vector 93 Occ=0.000000D+00 E= 4.489265D-01 + Vector 93 Occ=0.000000D+00 E= 4.489310D-01 MO Center= -8.0D-02, 1.3D-02, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.071114 6 Li s 14 3.993329 1 Li s - 43 -1.882401 3 H s 8 -1.845666 1 Li py - 150 1.792948 8 H s 96 1.660300 6 Li py - 114 -1.623867 6 Li dxz 26 1.607219 1 Li dxz - 6 1.060168 1 Li s 95 1.059690 6 Li px + 102 -4.077620 6 Li s 14 3.999892 1 Li s + 43 -1.882250 3 H s 8 -1.845756 1 Li py + 150 1.792826 8 H s 96 1.660398 6 Li py + 114 -1.623782 6 Li dxz 26 1.607121 1 Li dxz + 6 1.060105 1 Li s 95 1.059562 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.581254D-01 + Vector 94 Occ=0.000000D+00 E= 4.581284D-01 MO Center= -1.4D-02, -8.9D-01, -3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.142165 4 H s 33 -4.111029 2 H s - 52 3.871217 4 H s 32 3.833643 2 H s - 10 1.886720 1 Li s 98 1.833606 6 Li s - 14 -1.805935 1 Li s 102 -1.722663 6 Li s - 131 1.645837 7 Li s 73 1.625947 5 Li s + 53 -4.142595 4 H s 33 -4.111470 2 H s + 52 3.871361 4 H s 32 3.833800 2 H s + 10 1.887321 1 Li s 98 1.834123 6 Li s + 14 -1.808502 1 Li s 102 -1.725190 6 Li s + 131 1.648315 7 Li s 73 1.628356 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.688541D-01 + Vector 95 Occ=0.000000D+00 E= 4.688540D-01 MO Center= -5.1D-02, -1.2D+00, -4.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.933584 2 H s 53 -2.900881 4 H s - 32 -2.245478 2 H s 52 2.203665 4 H s - 67 1.496763 5 Li py 125 -1.483892 7 Li py - 123 -1.469610 7 Li s 65 1.456981 5 Li s - 73 -1.423420 5 Li s 131 1.430189 7 Li s + 33 2.933862 2 H s 53 -2.901180 4 H s + 32 -2.245807 2 H s 52 2.204019 4 H s + 67 1.496919 5 Li py 125 -1.484048 7 Li py + 123 -1.469513 7 Li s 65 1.456891 5 Li s + 73 -1.427338 5 Li s 131 1.434213 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.769377D-01 + Vector 96 Occ=0.000000D+00 E= 4.769398D-01 MO Center= 4.4D-03, -1.0D+00, -2.9D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.808458 6 Li pz 95 -1.772485 6 Li px - 9 -1.756600 1 Li pz 7 1.735724 1 Li px - 116 1.022416 6 Li dyz 113 -0.996466 6 Li dxy - 28 -0.911666 1 Li dyz 25 0.906662 1 Li dxy - 124 -0.908526 7 Li px 68 0.894093 5 Li pz + 97 1.808574 6 Li pz 95 -1.772594 6 Li px + 9 -1.756639 1 Li pz 7 1.735774 1 Li px + 116 1.022478 6 Li dyz 113 -0.996531 6 Li dxy + 28 -0.911647 1 Li dyz 25 0.906648 1 Li dxy + 124 -0.908625 7 Li px 68 0.894175 5 Li pz - Vector 97 Occ=0.000000D+00 E= 4.909620D-01 - MO Center= 2.2D-02, 5.4D-01, 2.7D-02, r^2= 7.3D+00 + Vector 97 Occ=0.000000D+00 E= 4.909660D-01 + MO Center= 2.2D-02, 5.4D-01, 2.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.283683 5 Li s 123 2.266159 7 Li s - 69 -1.565711 5 Li s 127 -1.573343 7 Li s - 86 -1.541933 5 Li dyy 33 1.524306 2 H s - 144 -1.527497 7 Li dyy 53 1.515303 4 H s - 14 1.421868 1 Li s 88 -1.233869 5 Li dzz + 65 2.283609 5 Li s 123 2.266096 7 Li s + 69 -1.564978 5 Li s 127 -1.572602 7 Li s + 86 -1.541977 5 Li dyy 33 1.524186 2 H s + 144 -1.527544 7 Li dyy 53 1.515194 4 H s + 14 1.423939 1 Li s 88 -1.233900 5 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.292691D-01 + Vector 98 Occ=0.000000D+00 E= 5.292734D-01 MO Center= 9.5D-03, -3.7D-01, 9.1D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.976725 6 Li s 14 7.821145 1 Li s - 95 -3.783062 6 Li px 7 -3.762469 1 Li px - 9 -3.713793 1 Li pz 97 -3.709263 6 Li pz - 112 3.118262 6 Li dxx 24 -3.077534 1 Li dxx - 117 3.073126 6 Li dzz 29 -3.042226 1 Li dzz + 102 -7.980788 6 Li s 14 7.825013 1 Li s + 95 -3.783257 6 Li px 7 -3.762661 1 Li px + 9 -3.713977 1 Li pz 97 -3.709453 6 Li pz + 112 3.118244 6 Li dxx 24 -3.077514 1 Li dxx + 117 3.073108 6 Li dzz 29 -3.042204 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.897998D-01 + MO Center= 6.2D-03, 5.3D-01, 8.6D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.262722 5 Li s 131 -3.277419 7 Li s + 65 3.014098 5 Li s 123 -3.010352 7 Li s + 86 -2.045747 5 Li dyy 144 2.036858 7 Li dyy + 67 1.790776 5 Li py 125 -1.781933 7 Li py + 146 1.654459 7 Li dzz 83 -1.640065 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.595390D-01 + MO Center= 2.8D-02, 1.1D+00, 2.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.083175 4 H s 32 2.066375 2 H s + 65 1.641821 5 Li s 123 -1.634733 7 Li s + 73 1.560600 5 Li s 131 -1.546592 7 Li s + 33 -1.339871 2 H s 53 1.339282 4 H s + 88 -1.096409 5 Li dzz 141 1.068789 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.910382D-01 + MO Center= -2.2D-02, -2.8D-01, -2.2D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.950334 1 Li s 6 3.683551 1 Li s + 73 -3.678796 5 Li s 131 -3.695559 7 Li s + 94 3.597124 6 Li s 102 3.564067 6 Li s + 96 -2.523983 6 Li py 8 -2.481319 1 Li py + 27 -2.438066 1 Li dyy 115 -2.441183 6 Li dyy + + Vector 102 Occ=0.000000D+00 E= 7.204878D-01 + MO Center= 2.3D-02, 6.8D-01, 1.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.250862 3 H s 149 2.141445 8 H s + 126 2.042693 7 Li pz 66 2.005697 5 Li px + 65 1.993896 5 Li s 68 -1.996976 5 Li pz + 123 1.972683 7 Li s 124 -1.970859 7 Li px + 146 -1.789184 7 Li dzz 83 -1.770338 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.553733D-01 + MO Center= -2.2D-02, -8.9D-01, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.173639 4 H s 32 2.144925 2 H s + 123 1.320837 7 Li s 65 -1.277712 5 Li s + 29 -0.720183 1 Li dzz 112 -0.720440 6 Li dxx + 24 0.713560 1 Li dxx 117 0.710397 6 Li dzz + 97 -0.653703 6 Li pz 7 0.642463 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.926026D-01 + MO Center= -3.3D-02, -8.7D-01, 8.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.761083 1 Li s 102 -2.670880 6 Li s + 94 2.035271 6 Li s 6 -1.961703 1 Li s + 98 -1.475185 6 Li s 10 1.384210 1 Li s + 150 1.297230 8 H s 43 -1.282705 3 H s + 9 -1.131474 1 Li pz 7 -1.124896 1 Li px + + Vector 105 Occ=0.000000D+00 E= 8.031304D-01 + MO Center= -4.6D-03, -1.1D+00, -4.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.919539 1 Li dxx 29 -0.923332 1 Li dzz + 97 0.913404 6 Li pz 112 0.906768 6 Li dxx + 117 -0.900594 6 Li dzz 7 0.895616 1 Li px + 9 -0.888312 1 Li pz 95 -0.878833 6 Li px + 57 0.665794 4 H px 59 0.651893 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.383957D-01 + MO Center= 1.4D-02, 8.0D-01, 2.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.141786 1 Li s 32 -1.146798 2 H s + 52 -1.136740 4 H s 67 -1.136321 5 Li py + 125 -1.131124 7 Li py 131 -1.100560 7 Li s + 73 -1.094478 5 Li s 102 1.048821 6 Li s + 126 -0.999822 7 Li pz 8 -0.983640 1 Li py + + Vector 107 Occ=0.000000D+00 E= 8.651816D-01 + MO Center= 1.5D-02, -2.9D-01, -8.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.920539 2 H s 52 -2.916680 4 H s + 73 -1.357393 5 Li s 65 1.316908 5 Li s + 131 1.302205 7 Li s 67 -1.236517 5 Li py + 123 -1.176379 7 Li s 125 1.167182 7 Li py + 66 -0.915639 5 Li px 126 0.889907 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.708174D-01 + MO Center= -4.8D-02, -9.1D-02, 4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.601889 7 Li s 65 1.480118 5 Li s + 6 -0.869002 1 Li s 94 -0.814193 6 Li s + 149 -0.793094 8 H s 42 -0.764995 3 H s + 53 -0.758625 4 H s 33 -0.700444 2 H s + 125 -0.660944 7 Li py 131 -0.635015 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.804941D-01 + MO Center= 7.0D-02, 1.6D+00, 7.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.927441 8 H pz 154 -0.917640 8 H px + 49 -0.876241 3 H pz 47 0.867410 3 H px + 88 0.414521 5 Li dzz 124 -0.414844 7 Li px + 68 0.408714 5 Li pz 141 -0.403661 7 Li dxx + 146 0.371222 7 Li dzz 83 -0.365679 5 Li dxx + + Vector 110 Occ=0.000000D+00 E= 9.522663D-01 + MO Center= -2.5D-02, 8.2D-01, -2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.196913 6 Li s 14 6.025015 1 Li s + 7 -1.941773 1 Li px 9 -1.917736 1 Li pz + 95 -1.788955 6 Li px 97 -1.754452 6 Li pz + 42 1.510022 3 H s 24 -1.155125 1 Li dxx + 29 -1.140359 1 Li dzz 112 1.133230 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.642477D-01 + MO Center= 6.4D-02, -3.0D-01, 6.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.812590 2 H s 52 2.820251 4 H s + 149 1.445951 8 H s 123 -1.416461 7 Li s + 65 -1.403960 5 Li s 42 1.111659 3 H s + 95 0.935280 6 Li px 102 0.936386 6 Li s + 14 -0.922016 1 Li s 97 0.917204 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.137546D+00 + MO Center= 2.2D-02, 8.6D-01, 2.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.097993 3 H s 148 -3.082229 8 H s + 14 2.065265 1 Li s 102 -2.020866 6 Li s + 94 -1.379094 6 Li s 6 1.332019 1 Li s + 154 1.330543 8 H px 47 1.318341 3 H px + 156 1.309792 8 H pz 49 1.300463 3 H pz + + Vector 113 Occ=0.000000D+00 E= 1.151229D+00 + MO Center= -1.3D-04, 5.9D-01, 3.6D-03, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.818830 5 Li dxy 136 -0.804404 7 Li dxy + 139 -0.802371 7 Li dyz 81 0.793360 5 Li dyz + 84 -0.670804 5 Li dxy 142 0.668106 7 Li dxy + 87 -0.659485 5 Li dyz 145 0.656660 7 Li dyz + 9 -0.445159 1 Li pz 7 0.436965 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.160116D+00 + MO Center= 2.6D-03, 4.2D-01, -3.0D-03, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.174243 6 Li s 10 2.157096 1 Li s + 78 0.895728 5 Li dxy 136 0.882052 7 Li dxy + 139 0.876546 7 Li dyz 81 0.869998 5 Li dyz + 43 -0.688063 3 H s 150 0.683035 8 H s + 84 -0.622021 5 Li dxy 142 -0.617586 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.169344D+00 + MO Center= 2.1D-02, -2.5D-01, 9.0D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.091304 5 Li s 123 -2.080784 7 Li s + 73 -1.784812 5 Li s 131 1.787541 7 Li s + 69 1.647642 5 Li s 127 -1.625519 7 Li s + 110 -0.729426 6 Li dyz 107 0.715852 6 Li dxy + 116 0.716241 6 Li dyz 22 -0.700227 1 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.172023D+00 + MO Center= -1.2D-02, 6.9D-01, -1.8D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.547652 5 Li dxx 140 -0.546012 7 Li dzz + 82 -0.540207 5 Li dzz 135 0.539631 7 Li dxx + 136 0.475839 7 Li dxy 81 -0.463566 5 Li dyz + 78 -0.427204 5 Li dxy 139 0.428944 7 Li dyz + 22 0.384218 1 Li dyz 19 -0.377588 1 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.181020D+00 + MO Center= 2.6D-02, 8.0D-01, -2.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.233405 5 Li s 53 -1.095647 4 H s + 123 -1.093518 7 Li s 33 1.078454 2 H s + 79 0.910476 5 Li dxz 137 -0.854906 7 Li dxz + 69 0.765592 5 Li s 80 -0.671952 5 Li dyy + 88 -0.641282 5 Li dzz 138 0.643283 7 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.183330D+00 + MO Center= 3.6D-03, -3.6D-01, 7.7D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.355150 7 Li s 69 2.298647 5 Li s + 98 -2.015073 6 Li s 10 -1.978386 1 Li s + 123 1.980144 7 Li s 65 1.886304 5 Li s + 94 -1.573134 6 Li s 6 -1.535099 1 Li s + 131 -1.446429 7 Li s 14 1.406862 1 Li s + + Vector 119 Occ=0.000000D+00 E= 1.196194D+00 + MO Center= -2.0D-02, 6.5D-01, 3.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.698673 7 Li s 69 1.671423 5 Li s + 33 -1.407839 2 H s 53 -1.388317 4 H s + 43 -1.224059 3 H s 150 -1.206322 8 H s + 14 -1.051160 1 Li s 137 1.016886 7 Li dxz + 79 0.996733 5 Li dxz 73 0.931379 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.201316D+00 + MO Center= -3.9D-02, -7.8D-01, -3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.580784 1 Li s 94 -2.412060 6 Li s + 27 -1.210624 1 Li dyy 115 1.158761 6 Li dyy + 10 1.114366 1 Li s 98 -1.019984 6 Li s + 23 -0.735477 1 Li dzz 18 -0.730764 1 Li dxx + 106 0.690739 6 Li dxx 29 -0.673543 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.208913D+00 + MO Center= -9.4D-03, -1.0D+00, -1.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.876257 1 Li dyz 19 0.852685 1 Li dxy + 107 -0.854632 6 Li dxy 110 0.855233 6 Li dyz + 116 -0.751795 6 Li dyz 113 0.743702 6 Li dxy + 28 0.736898 1 Li dyz 25 -0.723878 1 Li dxy + 9 0.407414 1 Li pz 95 0.407665 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.224648D+00 + MO Center= -1.5D-01, -4.4D-01, -2.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.797827 4 H s 33 1.735253 2 H s + 102 1.208989 6 Li s 123 -1.160786 7 Li s + 65 -1.106906 5 Li s 6 1.074463 1 Li s + 98 -0.990368 6 Li s 52 -0.981784 4 H s + 32 -0.968265 2 H s 21 -0.732639 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.230159D+00 + MO Center= 1.0D-01, -1.3D+00, 8.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.581792 6 Li s 6 3.518556 1 Li s + 14 -2.063952 1 Li s 102 1.903406 6 Li s + 10 1.609238 1 Li s 114 -1.527676 6 Li dxz + 26 1.459280 1 Li dxz 98 -1.416482 6 Li s + 108 1.384928 6 Li dxz 20 -1.258907 1 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.230774D+00 + MO Center= -2.6D-02, 4.0D-01, 3.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.103223 2 H s 137 1.005400 7 Li dxz + 79 -0.987527 5 Li dxz 53 -0.980969 4 H s + 143 -0.954351 7 Li dxz 85 0.936935 5 Li dxz + 65 -0.893216 5 Li s 123 0.781698 7 Li s + 69 -0.551072 5 Li s 127 0.531749 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.253821D+00 + MO Center= -9.3D-02, -1.6D-01, -8.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.402294 1 Li s 94 3.341991 6 Li s + 65 3.141884 5 Li s 123 3.140209 7 Li s + 24 -1.460618 1 Li dxx 29 -1.459588 1 Li dzz + 112 -1.464900 6 Li dxx 115 -1.461488 6 Li dyy + 117 -1.456933 6 Li dzz 27 -1.403014 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.276109D+00 + MO Center= -1.9D-01, -6.1D-01, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.311075 1 Li s 14 -1.604881 1 Li s + 123 1.562349 7 Li s 65 1.549298 5 Li s + 94 1.302386 6 Li s 102 1.263236 6 Li s + 21 -0.888678 1 Li dyy 146 -0.758250 7 Li dzz + 138 -0.753140 7 Li dyy 83 -0.745314 5 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.276621D+00 + MO Center= 2.8D-01, -7.5D-01, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.929320 1 Li s 102 -4.864396 6 Li s + 94 2.480337 6 Li s 7 -1.153511 1 Li px + 9 -1.139990 1 Li pz 95 -1.139776 6 Li px + 97 -1.110836 6 Li pz 149 -1.043346 8 H s + 42 0.999430 3 H s 109 -1.003042 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.286227D+00 + MO Center= -1.1D-01, -2.5D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.827416 5 Li s 123 -2.815476 7 Li s + 88 -1.168622 5 Li dzz 141 1.159889 7 Li dxx + 83 -1.112270 5 Li dxx 146 1.105292 7 Li dzz + 86 -1.043444 5 Li dyy 144 1.039116 7 Li dyy + 80 -0.927361 5 Li dyy 138 0.916530 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.289932D+00 + MO Center= 8.6D-02, -9.3D-01, 8.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.713036 5 Li s 123 -0.715657 7 Li s + 107 -0.568721 6 Li dxy 110 0.565041 6 Li dyz + 18 0.561784 1 Li dxx 23 -0.561534 1 Li dzz + 106 0.527415 6 Li dxx 111 -0.526300 6 Li dzz + 136 -0.423960 7 Li dxy 81 0.417338 5 Li dyz + + Vector 130 Occ=0.000000D+00 E= 1.346044D+00 + MO Center= -1.7D-02, -9.5D-01, -2.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.601436 7 Li s 65 2.569422 5 Li s + 131 1.025297 7 Li s 73 -1.012567 5 Li s + 144 0.858106 7 Li dyy 33 0.846523 2 H s + 53 -0.849477 4 H s 86 -0.848709 5 Li dyy + 141 0.794693 7 Li dxx 146 0.791883 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.360004D+00 + MO Center= 8.1D-03, -4.6D-01, 7.3D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.212752 5 Li s 127 2.212829 7 Li s + 102 1.712936 6 Li s 98 -1.652583 6 Li s + 10 -1.632913 1 Li s 65 1.583816 5 Li s + 73 -1.591547 5 Li s 131 -1.588073 7 Li s + 123 1.529870 7 Li s 14 1.469990 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.390863D+00 + MO Center= 3.3D-02, 1.5D+00, 3.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.569898 8 H s 41 5.521796 3 H s + 14 2.620376 1 Li s 47 2.561217 3 H px + 154 2.562761 8 H px 49 2.521521 3 H pz + 156 2.527096 8 H pz 94 -2.508043 6 Li s + 102 -2.498141 6 Li s 149 -1.942659 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.534618D+00 + MO Center= 3.5D-03, 1.4D-01, -5.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.311675 5 Li s 123 12.983840 7 Li s + 6 9.734823 1 Li s 94 9.179801 6 Li s + 83 -4.589006 5 Li dxx 88 -4.595571 5 Li dzz + 86 -4.503941 5 Li dyy 141 -4.480268 7 Li dxx + 146 -4.493335 7 Li dzz 144 -4.391247 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.539573D+00 + MO Center= -1.4D-02, 9.8D-01, 4.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.768341 7 Li s 65 16.528795 5 Li s + 144 5.646587 7 Li dyy 86 -5.570348 5 Li dyy + 141 5.478194 7 Li dxx 146 5.503704 7 Li dzz + 83 -5.413226 5 Li dxx 88 -5.399999 5 Li dzz + 119 2.857044 7 Li s 61 -2.815557 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.594607D+00 + MO Center= -4.5D-02, -6.0D-01, -4.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.515192 1 Li s 94 14.013702 6 Li s + 65 -9.922181 5 Li s 123 -9.960738 7 Li s + 27 -5.261506 1 Li dyy 115 -5.131198 6 Li dyy + 24 -5.088598 1 Li dxx 29 -5.090760 1 Li dzz + 112 -4.870262 6 Li dxx 117 -4.868203 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.609084D+00 + MO Center= 2.1D-02, -1.4D+00, 1.3D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.810340 6 Li s 6 16.099711 1 Li s + 112 6.318526 6 Li dxx 117 6.294550 6 Li dzz + 24 -6.105075 1 Li dxx 29 -6.086803 1 Li dzz + 115 5.878510 6 Li dyy 27 -5.598520 1 Li dyy + 14 4.343684 1 Li s 102 -4.299663 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.248337D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.157834 3 H s 148 -4.157981 8 H s + 42 -2.289688 3 H s 149 2.247483 8 H s + 43 1.895027 3 H s 150 -1.850932 8 H s + 40 -1.142091 3 H s 147 1.140327 8 H s + 47 0.824610 3 H px 154 0.823104 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.340767D+00 + MO Center= 4.4D-02, 1.7D+00, 5.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.142885 5 Li s 127 2.144616 7 Li s + 65 1.921913 5 Li s 123 1.920884 7 Li s + 43 -1.813444 3 H s 150 -1.734362 8 H s + 42 1.587775 3 H s 148 -1.579314 8 H s + 149 1.585009 8 H s 41 -1.545361 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.371195D+00 + MO Center= -3.6D-02, -8.8D-01, -4.8D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.440975 2 H s 52 2.404440 4 H s + 31 -1.903464 2 H s 33 -1.888543 2 H s + 51 -1.874720 4 H s 53 -1.863582 4 H s + 30 1.146432 2 H s 50 1.128953 4 H s + 102 -0.920602 6 Li s 14 -0.911837 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.380725D+00 + MO Center= -4.0D-03, -1.0D+00, -4.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.678042 4 H s 32 2.634022 2 H s + 51 1.936114 4 H s 31 -1.904416 2 H s + 53 1.598263 4 H s 33 -1.567690 2 H s + 50 -1.165303 4 H s 30 1.146288 2 H s + 131 -1.047488 7 Li s 73 1.029188 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.312249D+00 + MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.812226 5 Li s 123 0.812742 7 Li s + 148 0.771519 8 H s 41 0.759193 3 H s + 69 -0.744514 5 Li s 127 -0.744657 7 Li s + 43 0.604769 3 H s 150 0.567218 8 H s + 44 0.495624 3 H px 46 0.490103 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.476191D+00 + MO Center= 2.8D-02, 1.6D+00, 6.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.176625 1 Li s 42 1.155786 3 H s + 149 1.149935 8 H s 94 1.124060 6 Li s + 45 0.807476 3 H py 152 0.778881 8 H py + 14 -0.626149 1 Li s 131 0.627849 7 Li s + 126 0.589022 7 Li pz 124 -0.578257 7 Li px + + Vector 143 Occ=0.000000D+00 E= 3.477502D+00 + MO Center= 5.8D-02, 1.7D+00, 3.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 -0.645872 8 H pz 44 0.630038 3 H px + 46 -0.599937 3 H pz 123 -0.591642 7 Li s + 151 0.582624 8 H px 65 0.521455 5 Li s + 156 0.467421 8 H pz 47 -0.455942 3 H px + 49 0.419955 3 H pz 154 -0.407082 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.809954D+00 + MO Center= -2.2D-02, -9.6D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.359585 2 H s 52 -1.360632 4 H s + 123 -0.664545 7 Li s 65 0.658765 5 Li s + 35 -0.568956 2 H py 55 0.566080 4 H py + 34 -0.501491 2 H px 56 0.498675 4 H pz + 54 -0.482561 4 H px 36 0.478194 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.810503D+00 + MO Center= -2.3D-02, -6.9D-01, -4.7D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.534408 1 Li s 102 -1.520653 6 Li s + 98 -0.696274 6 Li s 10 0.662968 1 Li s + 6 -0.649985 1 Li s 94 0.628880 6 Li s + 34 0.590776 2 H px 36 0.591204 2 H pz + 54 0.585355 4 H px 56 0.584988 4 H pz + + Vector 146 Occ=0.000000D+00 E= 3.863439D+00 + MO Center= -1.3D-02, -1.0D+00, -3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.653263 2 H px 56 -0.647820 4 H pz + 54 -0.644141 4 H px 36 0.628927 2 H pz + 37 -0.505543 2 H px 59 0.501413 4 H pz + 57 0.498562 4 H px 39 -0.486725 2 H pz + 97 0.347359 6 Li pz 95 -0.339535 6 Li px + + Vector 147 Occ=0.000000D+00 E= 3.885636D+00 + MO Center= -2.2D-02, -8.4D-01, -2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.235837 2 H s 52 1.232174 4 H s + 65 -0.954395 5 Li s 123 -0.952980 7 Li s + 35 -0.886274 2 H py 55 -0.883602 4 H py + 38 0.727514 2 H py 58 0.724959 4 H py + 67 0.497123 5 Li py 125 0.495510 7 Li py + + Vector 148 Occ=0.000000D+00 E= 3.892723D+00 + MO Center= -2.2D-02, -1.0D+00, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.713863 4 H py 35 0.709016 2 H py + 58 0.584879 4 H py 38 -0.581292 2 H py + 36 0.436618 2 H pz 67 0.429210 5 Li py + 125 -0.428729 7 Li py 54 -0.424878 4 H px + 34 -0.380594 2 H px 56 0.381467 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.917564D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.657067 3 H pz 153 0.657940 8 H pz + 44 0.647669 3 H px 151 -0.648561 8 H px + 49 0.548510 3 H pz 156 -0.550607 8 H pz + 47 -0.540834 3 H px 154 0.542577 8 H px + 124 0.135294 7 Li px 68 -0.133528 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.953423D+00 + MO Center= -2.4D-02, -9.7D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.938096 4 H s 32 0.929139 2 H s + 36 0.656803 2 H pz 54 0.650077 4 H px + 94 -0.630418 6 Li s 14 0.618694 1 Li s + 56 -0.603996 4 H pz 34 -0.591358 2 H px + 39 -0.573218 2 H pz 57 -0.567183 4 H px + + Vector 151 Occ=0.000000D+00 E= 3.973468D+00 + MO Center= 5.0D-02, 1.4D+00, 5.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.238893 6 Li s 14 3.117167 1 Li s + 95 -0.960413 6 Li px 97 -0.943450 6 Li pz + 152 -0.886820 8 H py 7 -0.856924 1 Li px + 9 -0.844572 1 Li pz 45 0.842383 3 H py + 155 0.792383 8 H py 48 -0.769191 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.326192D+00 + MO Center= 5.9D-02, 9.2D-01, -3.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.352444 5 Li s 123 -3.256803 7 Li s + 60 -1.159211 5 Li s 118 1.124804 7 Li s + 61 0.904013 5 Li s 86 -0.898826 5 Li dyy + 83 -0.887448 5 Li dxx 88 -0.887351 5 Li dzz + 119 -0.876594 7 Li s 144 0.873653 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.330871D+00 + MO Center= -4.4D-02, 8.5D-01, 5.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.129581 7 Li s 65 3.027937 5 Li s + 118 -1.150747 7 Li s 60 -1.115252 5 Li s + 119 0.928642 7 Li s 61 0.900810 5 Li s + 144 -0.814825 7 Li dyy 86 -0.787396 5 Li dyy + 141 -0.746600 7 Li dxx 146 -0.744521 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.344428D+00 + MO Center= -2.1D-02, -1.3D+00, -2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.245748 1 Li s 94 -3.240515 6 Li s + 1 -1.140990 1 Li s 89 1.142511 6 Li s + 2 0.913666 1 Li s 90 -0.915856 6 Li s + 27 -0.773625 1 Li dyy 115 0.768083 6 Li dyy + 24 -0.748033 1 Li dxx 29 -0.749410 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.407037D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.109323 6 Li s 6 3.091738 1 Li s + 1 -1.110793 1 Li s 89 -1.115263 6 Li s + 2 0.890646 1 Li s 90 0.894109 6 Li s + 24 -0.801601 1 Li dxx 29 -0.801208 1 Li dzz + 112 -0.804594 6 Li dxx 117 -0.804841 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.731960D+00 + MO Center= 4.7D-02, 1.8D+00, 5.4D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.481737 3 H s 148 -1.485413 8 H s + 42 1.294847 3 H s 149 -1.296970 8 H s + 47 1.018668 3 H px 154 1.022252 8 H px + 49 1.003253 3 H pz 156 1.007665 8 H pz + 43 -0.894363 3 H s 150 0.875871 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.792544D+00 + Vector 1 Occ=1.000000D+00 E=-1.792543D+00 MO Center= 1.6D+00, 9.5D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587263 5 Li s 61 0.435188 5 Li s + 65 0.093469 5 Li s 83 -0.039476 5 Li dxx + 88 -0.039516 5 Li dzz 86 -0.038601 5 Li dyy Vector 2 Occ=1.000000D+00 E=-1.792399D+00 MO Center= -1.6D+00, 9.3D-01, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587257 7 Li s 119 0.435216 7 Li s + 123 0.093375 7 Li s 141 -0.039307 7 Li dxx + 146 -0.039430 7 Li dzz 144 -0.038536 7 Li dyy + 73 0.026207 5 Li s 131 -0.025231 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761505D+00 + Vector 3 Occ=1.000000D+00 E=-1.761504D+00 MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.570324 1 Li s 2 0.421325 1 Li s + 1 0.570240 1 Li s 2 0.421265 1 Li s + 89 0.140480 6 Li s 90 0.104499 6 Li s + 6 0.098110 1 Li s 24 -0.042582 1 Li dxx + 29 -0.042550 1 Li dzz 27 -0.041934 1 Li dyy + 10 0.027221 1 Li s Vector 4 Occ=1.000000D+00 E=-1.761270D+00 MO Center= 9.7D-01, -1.4D+00, 9.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.570390 6 Li s 90 0.420949 6 Li s + 89 0.570307 6 Li s 90 0.420887 6 Li s + 1 -0.140766 1 Li s 2 -0.103169 1 Li s + 94 0.098379 6 Li s 112 -0.044231 6 Li dxx + 117 -0.044127 6 Li dzz 115 -0.042413 6 Li dyy + 98 0.030401 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.302835D-01 + Vector 5 Occ=1.000000D+00 E=-4.302888D-01 MO Center= 4.5D-02, 1.7D+00, 5.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240966 3 H s 148 0.240266 8 H s - 42 0.183789 3 H s 149 0.183930 8 H s - 40 0.178047 3 H s 147 0.178049 8 H s + 41 0.240967 3 H s 148 0.240267 8 H s + 42 0.183783 3 H s 149 0.183925 8 H s + 40 0.178049 3 H s 147 0.178050 8 H s + 69 0.104327 5 Li s 127 0.104313 7 Li s + 65 0.098236 5 Li s 123 0.098135 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.796508D-01 + Vector 6 Occ=1.000000D+00 E=-2.796525D-01 MO Center= -1.7D-02, -9.5D-01, -2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.253944 2 H s 52 0.254941 4 H s - 6 0.175143 1 Li s 31 0.174599 2 H s - 51 0.175154 4 H s 94 0.174282 6 Li s + 32 0.253941 2 H s 52 0.254939 4 H s + 6 0.175142 1 Li s 31 0.174599 2 H s + 51 0.175155 4 H s 94 0.174282 6 Li s + 30 0.115453 2 H s 50 0.115790 4 H s + 65 0.107493 5 Li s 123 0.107376 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.494911D-01 + Vector 7 Occ=1.000000D+00 E=-2.494922D-01 MO Center= -2.3D-02, -9.3D-01, -2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304748 2 H s 52 -0.304382 4 H s - 31 0.195702 2 H s 51 -0.195262 4 H s + 32 0.304749 2 H s 52 -0.304382 4 H s + 31 0.195703 2 H s 51 -0.195263 4 H s 65 -0.162711 5 Li s 123 0.163158 7 Li s + 30 0.126677 2 H s 50 -0.126370 4 H s + 61 0.056487 5 Li s 119 -0.056700 7 Li s Vector 8 Occ=0.000000D+00 E=-1.597550D-01 MO Center= 6.1D-01, 1.8D+00, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.434595 5 Li s 65 0.315253 5 Li s - 127 0.306566 7 Li s 123 0.227342 7 Li s - 67 0.172546 5 Li py + 69 0.434553 5 Li s 65 0.315268 5 Li s + 127 0.306521 7 Li s 123 0.227337 7 Li s + 67 0.172510 5 Li py 66 0.130550 5 Li px + 68 -0.127569 5 Li pz 125 0.117300 7 Li py + 126 0.103657 7 Li pz 61 -0.101102 5 Li s Vector 9 Occ=0.000000D+00 E=-1.593710D-01 MO Center= -5.6D-01, 1.9D+00, 6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.511916 7 Li s 69 -0.407392 5 Li s - 123 0.350406 7 Li s 65 -0.275164 5 Li s - 125 0.212213 7 Li py 67 -0.172867 5 Li py + 127 0.511839 7 Li s 69 -0.407306 5 Li s + 123 0.350425 7 Li s 65 -0.275167 5 Li s + 125 0.212195 7 Li py 67 -0.172852 5 Li py + 126 0.121552 7 Li pz 131 0.118161 7 Li s + 124 -0.111583 7 Li px 119 -0.106596 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.448568D-01 + Vector 10 Occ=0.000000D+00 E=-1.448563D-01 MO Center= 1.1D-02, -5.2D-01, 5.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.509274 3 H s 150 -0.511236 8 H s - 6 0.256642 1 Li s 94 -0.255527 6 Li s - 10 0.224424 1 Li s 98 -0.221081 6 Li s + 43 0.509286 3 H s 150 -0.511239 8 H s + 6 0.256677 1 Li s 94 -0.255571 6 Li s + 10 0.223736 1 Li s 98 -0.220382 6 Li s + 26 0.106532 1 Li dxz 114 -0.105100 6 Li dxz + 11 -0.100680 1 Li px 99 -0.100071 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.332222D-01 + Vector 11 Occ=0.000000D+00 E=-1.332205D-01 MO Center= -6.0D-02, -2.2D+00, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.462540 1 Li s 98 0.456481 6 Li s - 33 -0.436634 2 H s 53 -0.436971 4 H s - 102 0.299141 6 Li s 14 0.286096 1 Li s - 73 -0.234290 5 Li s 131 -0.234299 7 Li s - 6 0.208949 1 Li s 94 0.205390 6 Li s + 10 0.462206 1 Li s 98 0.456090 6 Li s + 33 -0.436608 2 H s 53 -0.436945 4 H s + 102 0.300088 6 Li s 14 0.286547 1 Li s + 73 -0.235261 5 Li s 131 -0.235292 7 Li s + 6 0.209023 1 Li s 94 0.205466 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.115180D-01 + Vector 12 Occ=0.000000D+00 E=-1.115142D-01 MO Center= 2.3D-02, -7.0D-02, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.215835 3 H s 150 -1.219988 8 H s - 98 1.016814 6 Li s 10 -1.000923 1 Li s - 14 -0.773125 1 Li s 102 0.766101 6 Li s - 70 -0.210437 5 Li px 130 -0.206111 7 Li pz - 128 -0.201137 7 Li px 72 -0.199052 5 Li pz + 43 1.215632 3 H s 150 -1.219823 8 H s + 98 1.017250 6 Li s 10 -1.001482 1 Li s + 14 -0.771128 1 Li s 102 0.764357 6 Li s + 70 -0.210700 5 Li px 130 -0.206371 7 Li pz + 128 -0.201362 7 Li px 72 -0.199274 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.031439D-01 - MO Center= -3.2D-04, 4.7D-01, 6.8D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.031391D-01 + MO Center= -2.9D-04, 4.7D-01, 6.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.363912 7 Li px 72 0.358079 5 Li pz - 70 0.351479 5 Li px 130 -0.347001 7 Li pz + 128 -0.364229 7 Li px 72 0.358388 5 Li pz + 70 0.351787 5 Li px 130 -0.347303 7 Li pz + 11 -0.143248 1 Li px 13 0.143823 1 Li pz + 101 -0.142709 6 Li pz 99 0.140063 6 Li px + 124 -0.089834 7 Li px 68 0.088979 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.023426D-01 + Vector 14 Occ=0.000000D+00 E=-1.023342D-01 MO Center= -4.4D-02, -1.5D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.455540 1 Li py 100 0.444309 6 Li py - 98 0.277714 6 Li s 43 -0.267469 3 H s - 150 -0.252992 8 H s 10 0.212091 1 Li s - 53 -0.186303 4 H s 33 -0.185026 2 H s - 69 0.164469 5 Li s 127 0.163409 7 Li s + 12 0.456299 1 Li py 100 0.445084 6 Li py + 98 0.278760 6 Li s 43 -0.267328 3 H s + 150 -0.252877 8 H s 10 0.213084 1 Li s + 53 -0.185912 4 H s 33 -0.184634 2 H s + 69 0.163670 5 Li s 127 0.162610 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.790157D-02 - MO Center= 6.3D-02, 1.8D+00, 3.1D-02, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.788104D-02 + MO Center= 6.3D-02, 1.8D+00, 3.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.723485 6 Li s 131 -0.722768 7 Li s - 14 0.714421 1 Li s 73 -0.716927 5 Li s - 53 -0.619226 4 H s 33 -0.612609 2 H s - 71 -0.484665 5 Li py 129 -0.483515 7 Li py - 72 -0.352923 5 Li pz 128 -0.341898 7 Li px + 102 0.734972 6 Li s 131 -0.734436 7 Li s + 14 0.727413 1 Li s 73 -0.728491 5 Li s + 53 -0.622037 4 H s 33 -0.615393 2 H s + 71 -0.487105 5 Li py 129 -0.485958 7 Li py + 72 -0.354407 5 Li pz 128 -0.343332 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.305430D-02 + Vector 16 Occ=0.000000D+00 E=-9.303424D-02 MO Center= -2.0D-02, -4.9D-01, 1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.760984 5 Li s 131 -0.749266 7 Li s - 33 0.683543 2 H s 53 -0.676789 4 H s - 129 0.433557 7 Li py 71 -0.424893 5 Li py - 69 -0.402279 5 Li s 127 0.402285 7 Li s - 72 -0.396973 5 Li pz 128 0.392547 7 Li px + 73 0.779687 5 Li s 131 -0.768119 7 Li s + 33 0.686205 2 H s 53 -0.679419 4 H s + 129 0.434880 7 Li py 71 -0.426162 5 Li py + 69 -0.403809 5 Li s 127 0.403815 7 Li s + 72 -0.398279 5 Li pz 128 0.393831 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.246904D-02 - MO Center= 5.1D-02, 5.9D-01, 3.9D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.234323D-02 + MO Center= 5.1D-02, 5.8D-01, 3.9D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.383789 5 Li s 131 3.380525 7 Li s - 14 -2.638229 1 Li s 102 -2.549901 6 Li s - 98 -1.223717 6 Li s 10 -1.195362 1 Li s - 75 -0.668776 5 Li py 133 -0.665937 7 Li py - 71 -0.548834 5 Li py 129 -0.550844 7 Li py + 73 3.315478 5 Li s 131 3.311339 7 Li s + 14 -2.574736 1 Li s 102 -2.481365 6 Li s + 98 -1.233015 6 Li s 10 -1.203707 1 Li s + 75 -0.663378 5 Li py 133 -0.660665 7 Li py + 71 -0.547065 5 Li py 129 -0.549304 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.055914D-02 + Vector 18 Occ=0.000000D+00 E=-7.052177D-02 MO Center= -5.3D-02, -1.1D+00, -4.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.631341 1 Li pz 11 0.621503 1 Li px - 101 -0.612540 6 Li pz 99 0.603156 6 Li px - 33 0.569475 2 H s 53 -0.568646 4 H s - 72 0.500026 5 Li pz 128 -0.491782 7 Li px - 130 0.476932 7 Li pz 70 -0.467803 5 Li px + 13 -0.634965 1 Li pz 11 0.625073 1 Li px + 101 -0.616087 6 Li pz 99 0.606660 6 Li px + 33 0.576240 2 H s 53 -0.575421 4 H s + 72 0.500411 5 Li pz 128 -0.492314 7 Li px + 131 -0.485438 7 Li s 130 0.477460 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.587359D-02 - MO Center= -4.3D-02, 1.6D-01, -4.1D-02, r^2= 4.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.575090D-02 + MO Center= -4.4D-02, 1.5D-01, -4.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.167434 1 Li s 102 -2.095044 6 Li s - 150 1.897221 8 H s 43 -1.865373 3 H s - 10 -1.067515 1 Li s 98 1.071045 6 Li s - 100 0.613641 6 Li py 12 -0.609817 1 Li py - 128 -0.566928 7 Li px 70 -0.558141 5 Li px + 14 2.348349 1 Li s 102 -2.274994 6 Li s + 150 1.915433 8 H s 43 -1.883738 3 H s + 10 -1.084904 1 Li s 98 1.088223 6 Li s + 100 0.625023 6 Li py 12 -0.620809 1 Li py + 128 -0.576183 7 Li px 70 -0.567746 5 Li px - Vector 20 Occ=0.000000D+00 E=-6.145061D-02 - MO Center= 1.4D-02, -1.2D+00, 7.7D-03, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.140469D-02 + MO Center= 1.4D-02, -1.1D+00, 7.7D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.050550 6 Li pz 101 1.033489 6 Li pz - 103 -1.034476 6 Li px 17 -1.028313 1 Li pz - 13 -1.017791 1 Li pz 99 -1.018095 6 Li px - 15 1.011925 1 Li px 11 1.001292 1 Li px - 70 0.659137 5 Li px 128 -0.654641 7 Li px + 101 1.037945 6 Li pz 105 1.033378 6 Li pz + 13 -1.022158 1 Li pz 99 -1.022446 6 Li px + 103 -1.017130 6 Li px 17 -1.011286 1 Li pz + 11 1.005612 1 Li px 15 0.995578 1 Li px + 70 0.661085 5 Li px 128 -0.656613 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.866719D-02 - MO Center= -4.2D-02, -5.3D-01, -7.9D-02, r^2= 5.0D+01 + Vector 21 Occ=0.000000D+00 E=-5.847247D-02 + MO Center= -4.5D-02, -5.1D-01, -8.3D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.222199 1 Li s 73 -1.987985 5 Li s - 131 -1.985314 7 Li s 102 1.965970 6 Li s - 69 1.200123 5 Li s 127 1.195023 7 Li s - 53 -0.727833 4 H s 33 -0.722431 2 H s - 98 -0.697087 6 Li s 130 -0.669399 7 Li pz + 14 2.328402 1 Li s 73 -2.102340 5 Li s + 131 -2.099585 7 Li s 102 2.084782 6 Li s + 69 1.229002 5 Li s 127 1.223704 7 Li s + 53 -0.749614 4 H s 33 -0.744099 2 H s + 98 -0.707871 6 Li s 130 -0.680668 7 Li pz - Vector 22 Occ=0.000000D+00 E=-5.765244D-02 - MO Center= 2.4D-02, -8.9D-01, 1.7D-02, r^2= 3.4D+01 + Vector 22 Occ=0.000000D+00 E=-5.749717D-02 + MO Center= 2.4D-02, -8.8D-01, 1.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.073131 6 Li s 14 -2.622739 1 Li s - 43 -1.267874 3 H s 150 1.199913 8 H s - 12 1.106791 1 Li py 16 1.088965 1 Li py - 100 -1.056669 6 Li py 104 -0.978808 6 Li py - 103 -0.911839 6 Li px 105 -0.907504 6 Li pz + 102 2.872276 6 Li s 14 -2.370143 1 Li s + 43 -1.351708 3 H s 150 1.277572 8 H s + 12 1.115272 1 Li py 16 1.061040 1 Li py + 100 -1.064907 6 Li py 104 -0.943856 6 Li py + 103 -0.862003 6 Li px 105 -0.858033 6 Li pz - Vector 23 Occ=0.000000D+00 E=-5.687188D-02 - MO Center= 5.0D-02, 3.6D+00, 8.2D-02, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.665061D-02 + MO Center= 5.1D-02, 3.6D+00, 8.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.367960 7 Li s 73 1.314908 5 Li s - 127 0.550072 7 Li s 69 -0.544391 5 Li s - 71 0.498217 5 Li py 129 -0.494869 7 Li py - 75 0.462954 5 Li py 133 -0.454295 7 Li py - 33 -0.418738 2 H s 53 0.406937 4 H s + 131 -1.463056 7 Li s 73 1.406213 5 Li s + 127 0.571843 7 Li s 69 -0.565960 5 Li s + 71 0.513891 5 Li py 129 -0.510532 7 Li py + 75 0.433909 5 Li py 33 -0.431685 2 H s + 133 -0.424672 7 Li py 53 0.419287 4 H s - Vector 24 Occ=0.000000D+00 E=-5.228724D-02 - MO Center= 1.4D-01, -7.2D-01, 1.5D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.201407D-02 + MO Center= 1.4D-01, -6.9D-01, 1.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.814838 1 Li s 102 8.845473 6 Li s - 73 -8.413225 5 Li s 131 -8.382057 7 Li s - 10 2.010611 1 Li s 98 1.906680 6 Li s - 75 1.879316 5 Li py 133 1.865986 7 Li py - 134 1.360071 7 Li pz 74 1.332243 5 Li px + 102 9.009586 6 Li s 14 8.911243 1 Li s + 73 -8.539403 5 Li s 131 -8.508822 7 Li s + 10 2.054313 1 Li s 98 1.935353 6 Li s + 75 1.887124 5 Li py 133 1.873562 7 Li py + 134 1.378469 7 Li pz 74 1.350158 5 Li px - Vector 25 Occ=0.000000D+00 E=-4.954222D-02 - MO Center= -2.3D-01, -6.2D-02, -2.3D-01, r^2= 3.1D+01 + Vector 25 Occ=0.000000D+00 E=-4.943546D-02 + MO Center= -2.3D-01, -3.5D-02, -2.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.779917 8 H s 43 5.688389 3 H s - 102 -3.603475 6 Li s 14 3.096293 1 Li s - 10 -0.911631 1 Li s 98 0.842866 6 Li s - 128 0.583803 7 Li px 70 0.571474 5 Li px - 72 0.574143 5 Li pz 130 0.561821 7 Li pz + 150 -5.788919 8 H s 43 5.691722 3 H s + 102 -3.851890 6 Li s 14 3.445924 1 Li s + 10 -0.963196 1 Li s 98 0.907976 6 Li s + 128 0.581129 7 Li px 70 0.570564 5 Li px + 72 0.571449 5 Li pz 130 0.560912 7 Li pz - Vector 26 Occ=0.000000D+00 E=-4.561284D-02 - MO Center= -4.5D-02, 3.0D-01, -3.8D-02, r^2= 6.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.508038D-02 + MO Center= -3.3D-02, -5.0D-02, -2.2D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.729946 1 Li s 102 3.744187 6 Li s - 73 -3.620535 5 Li s 131 -3.550945 7 Li s - 16 1.505289 1 Li py 104 1.509193 6 Li py - 33 -0.680468 2 H s 53 -0.668151 4 H s - 11 0.386786 1 Li px 13 0.379673 1 Li pz + 14 6.977149 1 Li s 102 6.866620 6 Li s + 73 -6.769849 5 Li s 131 -6.661434 7 Li s + 104 2.191469 6 Li py 16 2.172058 1 Li py + 33 -1.573251 2 H s 53 -1.555459 4 H s + 98 1.280787 6 Li s 10 1.253082 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.506494D-02 - MO Center= 1.1D-01, -2.2D+00, 1.0D-01, r^2= 4.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.487439D-02 + MO Center= 8.0D-02, -1.9D+00, 7.2D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.926932 1 Li s 73 -11.515542 5 Li s - 102 11.442752 6 Li s 131 -11.423471 7 Li s - 33 -2.992228 2 H s 53 -2.979876 4 H s - 98 2.982612 6 Li s 10 2.890285 1 Li s - 104 2.643101 6 Li py 16 2.572303 1 Li py + 14 9.904078 1 Li s 73 -9.518037 5 Li s + 131 -9.458959 7 Li s 102 9.371297 6 Li s + 98 2.729899 6 Li s 10 2.625607 1 Li s + 33 -2.635212 2 H s 53 -2.628506 4 H s + 104 1.990416 6 Li py 16 1.933168 1 Li py - Vector 28 Occ=0.000000D+00 E=-4.501703D-02 - MO Center= -3.2D-02, 5.1D-01, -3.3D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.471726D-02 + MO Center= -3.4D-02, 5.0D-01, -3.5D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.800784 5 Li px 134 -0.797701 7 Li pz - 76 0.762241 5 Li pz 132 -0.763482 7 Li px - 103 0.364403 6 Li px 105 -0.362664 6 Li pz - 15 -0.294367 1 Li px 17 0.288894 1 Li pz - 131 0.267915 7 Li s 13 -0.201555 1 Li pz + 74 0.804847 5 Li px 134 -0.794689 7 Li pz + 132 -0.752114 7 Li px 76 0.744047 5 Li pz + 105 -0.376727 6 Li pz 103 0.369258 6 Li px + 17 0.291841 1 Li pz 131 0.291290 7 Li s + 15 -0.288138 1 Li px 73 -0.260417 5 Li s - Vector 29 Occ=0.000000D+00 E=-4.311689D-02 - MO Center= -1.6D-02, -9.9D-01, -3.3D-02, r^2= 4.1D+01 + Vector 29 Occ=0.000000D+00 E=-4.297710D-02 + MO Center= -1.3D-02, -9.2D-01, -2.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.876734 7 Li s 73 16.655728 5 Li s - 69 4.143302 5 Li s 127 -4.159123 7 Li s - 53 -2.564869 4 H s 33 2.532391 2 H s - 134 2.426496 7 Li pz 133 2.370334 7 Li py - 74 -2.347300 5 Li px 75 -2.358574 5 Li py + 131 -16.600003 7 Li s 73 16.390667 5 Li s + 69 4.210397 5 Li s 127 -4.226511 7 Li s + 53 -2.549800 4 H s 33 2.517418 2 H s + 75 -2.374292 5 Li py 133 2.383236 7 Li py + 134 2.353143 7 Li pz 74 -2.276454 5 Li px - Vector 30 Occ=0.000000D+00 E=-4.245669D-02 - MO Center= -1.2D-02, -2.7D-01, -1.5D-02, r^2= 6.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.202303D-02 + MO Center= 3.7D-03, -3.0D-01, 8.5D-04, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.973939 6 Li s 14 3.848146 1 Li s - 150 2.617224 8 H s 43 -2.527291 3 H s - 98 -1.167891 6 Li s 10 1.105931 1 Li s - 74 0.925991 5 Li px 132 0.926852 7 Li px - 76 0.907506 5 Li pz 134 0.906305 7 Li pz + 102 -4.091741 6 Li s 14 4.062943 1 Li s + 150 2.566560 8 H s 43 -2.483096 3 H s + 98 -1.192905 6 Li s 10 1.155557 1 Li s + 74 0.926382 5 Li px 132 0.915918 7 Li px + 134 0.908100 7 Li pz 76 0.897445 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.030175D-02 - MO Center= 8.8D-02, 1.0D+00, 4.8D-04, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.946669D-02 + MO Center= 8.9D-02, 1.0D+00, -2.3D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.569515 1 Li s 73 -9.291709 5 Li s - 131 -9.220460 7 Li s 102 9.099965 6 Li s - 75 2.314409 5 Li py 133 2.269496 7 Li py - 104 1.699892 6 Li py 16 1.677718 1 Li py - 134 0.765925 7 Li pz 74 0.742275 5 Li px + 14 9.617399 1 Li s 73 -9.338792 5 Li s + 131 -9.297736 7 Li s 102 9.181037 6 Li s + 75 2.323788 5 Li py 133 2.283323 7 Li py + 104 1.711824 6 Li py 16 1.691436 1 Li py + 134 0.785737 7 Li pz 74 0.757669 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.946032D-02 - MO Center= -4.0D-02, -6.3D-01, 5.7D-02, r^2= 7.2D+01 + Vector 32 Occ=0.000000D+00 E=-3.880269D-02 + MO Center= -4.3D-02, -7.2D-01, 5.5D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.965554 5 Li s 131 -2.833600 7 Li s - 76 1.429983 5 Li pz 132 -1.391666 7 Li px - 74 -1.376989 5 Li px 134 1.382684 7 Li pz - 133 -1.339779 7 Li py 75 1.291557 5 Li py - 69 -1.044172 5 Li s 127 1.041109 7 Li s + 73 3.622344 5 Li s 131 -3.491620 7 Li s + 76 1.492462 5 Li pz 132 -1.453906 7 Li px + 134 1.448648 7 Li pz 74 -1.440831 5 Li px + 133 -1.206214 7 Li py 75 1.157348 5 Li py + 69 -0.870153 5 Li s 127 0.867091 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.794607D-02 - MO Center= 9.3D-03, -2.6D-01, 7.4D-03, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.748683D-02 + MO Center= 7.4D-03, -2.6D-01, 5.1D-03, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.593385 6 Li s 14 52.589846 1 Li s - 15 7.698353 1 Li px 103 7.653438 6 Li px - 17 7.603518 1 Li pz 105 7.503666 6 Li pz - 104 -5.215566 6 Li py 16 4.526755 1 Li py - 132 2.653442 7 Li px 76 2.612668 5 Li pz + 102 -53.761950 6 Li s 14 52.812722 1 Li s + 15 7.699439 1 Li px 103 7.645224 6 Li px + 17 7.603804 1 Li pz 105 7.496117 6 Li pz + 104 -5.294586 6 Li py 16 4.618230 1 Li py + 132 2.688842 7 Li px 76 2.648095 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.464633D-02 - MO Center= -4.9D-02, -1.2D+00, -6.0D-02, r^2= 7.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.405669D-02 + MO Center= -6.5D-02, -1.3D+00, -7.7D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.714780 7 Li s 73 10.610043 5 Li s - 75 -3.941199 5 Li py 133 3.957735 7 Li py - 17 3.105878 1 Li pz 15 -3.044021 1 Li px - 105 2.937682 6 Li pz 103 -2.901339 6 Li px - 69 -2.447615 5 Li s 127 2.450748 7 Li s + 131 -10.336860 7 Li s 73 10.226714 5 Li s + 75 -3.883728 5 Li py 133 3.902008 7 Li py + 17 3.115232 1 Li pz 15 -3.051169 1 Li px + 105 2.877019 6 Li pz 103 -2.840788 6 Li px + 69 -2.392494 5 Li s 127 2.394571 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.359767D-02 - MO Center= 1.6D-01, -7.9D-01, -1.6D-01, r^2= 8.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.312046D-02 + MO Center= 5.1D-02, -4.6D-01, 3.5D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.431162 1 Li s 102 -11.313483 6 Li s - 103 6.456701 6 Li px 17 6.278361 1 Li pz - 74 -3.277211 5 Li px 76 -3.291079 5 Li pz - 16 -2.036244 1 Li py 104 1.871393 6 Li py - 132 1.524974 7 Li px 134 1.468930 7 Li pz + 103 4.325949 6 Li px 17 4.205895 1 Li pz + 105 -4.126671 6 Li pz 15 -3.880201 1 Li px + 74 -2.945311 5 Li px 76 -2.887211 5 Li pz + 132 2.868075 7 Li px 134 2.830925 7 Li pz + 101 0.767429 6 Li pz 99 -0.730561 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.358405D-02 - MO Center= -1.7D-01, -1.2D+00, 1.4D-01, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.283514D-02 + MO Center= -3.5D-02, -1.5D+00, -2.7D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.883821 1 Li s 102 -16.707947 6 Li s - 105 6.746589 6 Li pz 15 6.610162 1 Li px - 132 -2.996119 7 Li px 16 -2.980678 1 Li py - 134 -2.887796 7 Li pz 104 2.735643 6 Li py - 103 2.078378 6 Li px 17 1.979159 1 Li pz + 14 21.792932 1 Li s 102 -21.795369 6 Li s + 105 5.579488 6 Li pz 15 5.548750 1 Li px + 103 5.449868 6 Li px 17 5.252253 1 Li pz + 16 -3.479873 1 Li py 104 3.125078 6 Li py + 10 2.076967 1 Li s 98 -2.086854 6 Li s - Vector 37 Occ=0.000000D+00 E=-2.245795D-02 - MO Center= 1.5D-01, 3.0D+00, -3.8D-02, r^2= 8.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.210291D-02 + MO Center= 1.4D-01, 3.1D+00, -4.6D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.270590 5 Li s 131 -22.671754 7 Li s - 74 -4.711160 5 Li px 134 4.698115 7 Li pz - 76 4.625797 5 Li pz 132 -4.472298 7 Li px - 75 -3.658207 5 Li py 133 3.501038 7 Li py - 33 -2.243639 2 H s 53 2.185959 4 H s + 73 23.523905 5 Li s 131 -22.945812 7 Li s + 74 -4.702149 5 Li px 134 4.694352 7 Li pz + 76 4.657355 5 Li pz 132 -4.506890 7 Li px + 75 -3.741536 5 Li py 133 3.587879 7 Li py + 33 -2.255909 2 H s 53 2.200598 4 H s - Vector 38 Occ=0.000000D+00 E=-2.152794D-02 - MO Center= -1.3D-01, 1.9D-01, 6.7D-02, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.113701D-02 + MO Center= -1.2D-01, 2.5D-01, 6.9D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.934629 1 Li s 131 -21.427606 7 Li s - 73 -20.770477 5 Li s 102 20.428425 6 Li s - 16 4.629681 1 Li py 104 4.577623 6 Li py - 133 3.675555 7 Li py 75 3.620245 5 Li py - 134 3.606045 7 Li pz 98 -3.456814 6 Li s + 14 22.099619 1 Li s 131 -21.502264 7 Li s + 73 -20.862420 5 Li s 102 20.438671 6 Li s + 16 4.620052 1 Li py 104 4.614364 6 Li py + 133 3.692946 7 Li py 75 3.639522 5 Li py + 134 3.609504 7 Li pz 98 -3.431513 6 Li s - Vector 39 Occ=0.000000D+00 E=-1.783713D-02 - MO Center= -2.4D-02, 3.5D-02, -1.1D-02, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.736109D-02 + MO Center= -2.3D-02, -2.0D-02, -1.1D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.795617 1 Li s 73 -9.828407 5 Li s - 131 -9.744363 7 Li s 102 9.474597 6 Li s - 69 -3.717531 5 Li s 127 -3.727573 7 Li s - 104 2.488591 6 Li py 16 2.408369 1 Li py - 33 2.259027 2 H s 53 2.248002 4 H s + 73 -9.973298 5 Li s 14 9.898331 1 Li s + 131 -9.892832 7 Li s 102 9.665371 6 Li s + 69 -3.710876 5 Li s 127 -3.721098 7 Li s + 104 2.527310 6 Li py 16 2.452281 1 Li py + 33 2.268713 2 H s 53 2.257987 4 H s - Vector 40 Occ=0.000000D+00 E=-1.290702D-02 - MO Center= 6.4D-03, -3.8D-01, 5.1D-03, r^2= 4.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.261926D-02 + MO Center= 6.9D-03, -3.4D-01, 5.8D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.991411 1 Li s 102 -40.908204 6 Li s - 10 11.261948 1 Li s 98 -11.182896 6 Li s - 15 5.489504 1 Li px 17 5.422020 1 Li pz - 103 5.362802 6 Li px 105 5.254109 6 Li pz - 104 -4.658828 6 Li py 16 4.277491 1 Li py + 14 39.827705 1 Li s 102 -39.795955 6 Li s + 10 11.215489 1 Li s 98 -11.130532 6 Li s + 15 5.271848 1 Li px 17 5.207778 1 Li pz + 103 5.150158 6 Li px 105 5.044873 6 Li pz + 104 -4.674295 6 Li py 16 4.296199 1 Li py - Vector 41 Occ=0.000000D+00 E=-6.888477D-03 - MO Center= -1.1D-02, -1.2D+00, -2.0D-02, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-6.556183D-03 + MO Center= -1.1D-02, -1.3D+00, -2.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.721350 6 Li s 73 -14.116596 5 Li s - 131 -14.140907 7 Li s 14 13.770439 1 Li s - 69 -3.914305 5 Li s 127 -3.913822 7 Li s - 75 2.941317 5 Li py 133 2.919501 7 Li py - 98 2.737796 6 Li s 100 2.457375 6 Li py + 102 14.512274 6 Li s 73 -13.947081 5 Li s + 131 -13.972030 7 Li s 14 13.644795 1 Li s + 69 -3.958637 5 Li s 127 -3.958333 7 Li s + 75 2.910849 5 Li py 133 2.889177 7 Li py + 98 2.776882 6 Li s 100 2.469239 6 Li py - Vector 42 Occ=0.000000D+00 E=-2.195304D-03 - MO Center= 4.2D-03, 9.4D-02, 1.1D-05, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.903796D-03 + MO Center= 6.6D-03, 1.0D-01, 2.7D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.609624 2 H s 53 2.604138 4 H s - 98 -2.226166 6 Li s 10 -2.206665 1 Li s - 69 -1.695096 5 Li s 127 -1.697982 7 Li s - 14 1.440742 1 Li s 102 1.445079 6 Li s - 15 1.201341 1 Li px 103 -1.196204 6 Li px + 33 2.649772 2 H s 53 2.644186 4 H s + 98 -2.238210 6 Li s 10 -2.214598 1 Li s + 69 -1.744425 5 Li s 127 -1.747185 7 Li s + 102 1.466380 6 Li s 14 1.425472 1 Li s + 15 1.200956 1 Li px 103 -1.203561 6 Li px - Vector 43 Occ=0.000000D+00 E= 5.648059D-03 - MO Center= 9.2D-02, -1.5D-01, 8.7D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.866928D-03 + MO Center= 8.5D-02, -1.6D-01, 8.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.644630 5 Li s 131 -1.650280 7 Li s - 128 0.849035 7 Li px 72 -0.842787 5 Li pz - 76 0.802120 5 Li pz 132 -0.802903 7 Li px - 17 0.792678 1 Li pz 15 -0.788225 1 Li px - 101 0.787278 6 Li pz 99 -0.772775 6 Li px + 73 1.541706 5 Li s 131 -1.547117 7 Li s + 128 0.842286 7 Li px 72 -0.835892 5 Li pz + 17 0.793539 1 Li pz 15 -0.789247 1 Li px + 76 0.782288 5 Li pz 101 0.784761 6 Li pz + 132 -0.783253 7 Li px 99 -0.770112 6 Li px - Vector 44 Occ=0.000000D+00 E= 6.762006D-03 - MO Center= -1.3D-01, 6.7D-01, -1.2D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 7.034638D-03 + MO Center= -1.2D-01, 6.5D-01, -1.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.006834 5 Li s 131 -15.997008 7 Li s - 33 -3.614614 2 H s 53 3.609019 4 H s - 134 3.085375 7 Li pz 74 -3.035991 5 Li px - 76 2.944251 5 Li pz 132 -2.902030 7 Li px - 127 2.529105 7 Li s 69 -2.500294 5 Li s + 73 16.142163 5 Li s 131 -16.133204 7 Li s + 33 -3.670618 2 H s 53 3.663116 4 H s + 134 3.097941 7 Li pz 74 -3.047913 5 Li px + 76 2.962974 5 Li pz 132 -2.920889 7 Li px + 127 2.473119 7 Li s 69 -2.440583 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.735492D-03 - MO Center= -6.5D-02, 8.5D-02, -4.3D-02, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.964381D-03 + MO Center= -6.5D-02, 1.1D-01, -4.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.455537 5 Li s 127 5.423109 7 Li s - 33 -3.272113 2 H s 53 -3.260066 4 H s - 14 -2.716635 1 Li s 102 -2.472424 6 Li s - 71 -2.221879 5 Li py 129 -2.215612 7 Li py - 73 1.706821 5 Li s 131 1.587578 7 Li s + 69 5.427199 5 Li s 127 5.391928 7 Li s + 33 -3.234792 2 H s 53 -3.226902 4 H s + 14 -2.587175 1 Li s 102 -2.370867 6 Li s + 71 -2.220654 5 Li py 129 -2.215245 7 Li py + 73 1.593326 5 Li s 131 1.492014 7 Li s - Vector 46 Occ=0.000000D+00 E= 1.057920D-02 - MO Center= 4.8D-02, 5.7D-01, 2.9D-02, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.082930D-02 + MO Center= 4.7D-02, 5.8D-01, 2.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.524015 7 Li s 73 14.377288 5 Li s - 75 -3.072498 5 Li py 133 3.068997 7 Li py - 53 2.196287 4 H s 33 -2.139665 2 H s - 17 2.111822 1 Li pz 15 -2.077381 1 Li px - 130 2.059950 7 Li pz 70 -2.042824 5 Li px + 131 -14.150683 7 Li s 73 14.003294 5 Li s + 75 -3.061032 5 Li py 133 3.058368 7 Li py + 53 2.128283 4 H s 17 2.090595 1 Li pz + 15 -2.061795 1 Li px 33 -2.071642 2 H s + 130 2.063133 7 Li pz 70 -2.047223 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.071513D-02 - MO Center= 3.3D-02, -6.4D-01, 2.9D-02, r^2= 4.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.096074D-02 + MO Center= 3.4D-02, -6.4D-01, 3.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.495187 6 Li s 14 5.105136 1 Li s - 98 -3.960579 6 Li s 10 3.820885 1 Li s - 99 2.212746 6 Li px 11 2.101527 1 Li px - 101 2.101242 6 Li pz 13 2.017721 1 Li pz - 150 -1.415872 8 H s 43 1.236760 3 H s + 102 -5.227312 6 Li s 14 4.874204 1 Li s + 98 -3.966558 6 Li s 10 3.818798 1 Li s + 99 2.209271 6 Li px 11 2.097854 1 Li px + 101 2.096446 6 Li pz 13 2.013010 1 Li pz + 150 -1.414563 8 H s 43 1.240130 3 H s - Vector 48 Occ=0.000000D+00 E= 1.608349D-02 - MO Center= 7.2D-03, 4.2D-01, -1.1D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.643613D-02 + MO Center= 8.8D-03, 4.3D-01, -1.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.422767 1 Li s 102 13.014755 6 Li s - 73 -12.474671 5 Li s 131 -12.483498 7 Li s - 69 -5.036877 5 Li s 127 -5.022752 7 Li s - 43 4.066960 3 H s 150 3.730130 8 H s - 104 2.702935 6 Li py 16 2.667306 1 Li py + 14 13.497812 1 Li s 102 13.094699 6 Li s + 73 -12.550991 5 Li s 131 -12.563104 7 Li s + 69 -5.073788 5 Li s 127 -5.058519 7 Li s + 43 4.087655 3 H s 150 3.750947 8 H s + 104 2.716297 6 Li py 16 2.678755 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.286904D-02 - MO Center= -6.7D-03, -3.5D-01, -1.5D-02, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.294076D-02 + MO Center= -6.6D-03, -3.3D-01, -1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.248016 5 Li s 131 -17.195651 7 Li s - 69 -3.702497 5 Li s 127 3.687862 7 Li s - 53 -3.604006 4 H s 33 3.564856 2 H s - 134 2.778518 7 Li pz 74 -2.728360 5 Li px - 76 2.696746 5 Li pz 132 -2.661631 7 Li px + 73 17.416749 5 Li s 131 -17.361382 7 Li s + 69 -3.711622 5 Li s 127 3.698425 7 Li s + 53 -3.579249 4 H s 33 3.540031 2 H s + 134 2.808139 7 Li pz 74 -2.757711 5 Li px + 76 2.726112 5 Li pz 132 -2.690367 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.823266D-02 - MO Center= -1.2D-02, -9.2D-02, 5.0D-03, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.827824D-02 + MO Center= -1.2D-02, -1.0D-01, 5.2D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.032154 5 Li s 127 6.056447 7 Li s - 98 -4.425300 6 Li s 10 -4.330019 1 Li s - 33 3.500268 2 H s 53 3.488716 4 H s - 43 -2.941139 3 H s 150 -2.631346 8 H s - 100 -1.303951 6 Li py 12 -1.245282 1 Li py + 69 6.004319 5 Li s 127 6.028651 7 Li s + 98 -4.412638 6 Li s 10 -4.320897 1 Li s + 33 3.498917 2 H s 53 3.487370 4 H s + 43 -2.913661 3 H s 150 -2.605436 8 H s + 100 -1.297223 6 Li py 12 -1.239237 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.522726D-02 + Vector 51 Occ=0.000000D+00 E= 3.529906D-02 MO Center= -1.1D-02, -1.1D+00, -1.5D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.578205 1 Li s 102 -50.786301 6 Li s - 10 -8.451644 1 Li s 98 8.436479 6 Li s - 15 7.461511 1 Li px 17 7.365857 1 Li pz - 103 7.388000 6 Li px 105 7.245163 6 Li pz - 104 -3.820237 6 Li py 16 3.297917 1 Li py + 14 50.631692 1 Li s 102 -50.838596 6 Li s + 10 -8.441513 1 Li s 98 8.424820 6 Li s + 15 7.466369 1 Li px 17 7.370638 1 Li pz + 103 7.392440 6 Li px 105 7.249552 6 Li pz + 104 -3.825673 6 Li py 16 3.303596 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.077521D-02 - MO Center= -8.9D-03, -1.1D+00, -1.6D-02, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.084107D-02 + MO Center= -8.7D-03, -1.1D+00, -1.6D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.533322 1 Li s 102 15.571723 6 Li s - 73 -15.098614 5 Li s 131 -15.110024 7 Li s - 69 9.266740 5 Li s 127 9.276905 7 Li s - 98 -8.027950 6 Li s 10 -7.901884 1 Li s - 43 -3.671201 3 H s 150 -3.422983 8 H s + 14 15.596029 1 Li s 102 15.648959 6 Li s + 73 -15.168236 5 Li s 131 -15.179291 7 Li s + 69 9.256315 5 Li s 127 9.266318 7 Li s + 98 -8.023184 6 Li s 10 -7.897231 1 Li s + 43 -3.668626 3 H s 150 -3.418288 8 H s - Vector 53 Occ=0.000000D+00 E= 4.330983D-02 - MO Center= -7.8D-02, -5.3D-01, -8.0D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 4.338857D-02 + MO Center= -8.0D-02, -5.3D-01, -8.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.308211 5 Li s 131 -7.333426 7 Li s - 69 -4.993151 5 Li s 127 4.974279 7 Li s - 71 2.234384 5 Li py 129 -2.224760 7 Li py - 75 -2.102520 5 Li py 133 2.100407 7 Li py - 17 1.598422 1 Li pz 15 -1.570217 1 Li px + 73 7.370008 5 Li s 131 -7.395531 7 Li s + 69 -4.993271 5 Li s 127 4.974541 7 Li s + 71 2.237749 5 Li py 129 -2.228162 7 Li py + 75 -2.124648 5 Li py 133 2.122556 7 Li py + 17 1.617042 1 Li pz 15 -1.588498 1 Li px - Vector 54 Occ=0.000000D+00 E= 4.394128D-02 - MO Center= 6.5D-02, -1.2D-01, 4.2D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.402131D-02 + MO Center= 6.7D-02, -1.2D-01, 4.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.036606 6 Li pz 103 2.017288 6 Li px - 17 1.866786 1 Li pz 15 -1.827330 1 Li px - 101 1.702630 6 Li pz 99 -1.664984 6 Li px - 13 -1.555897 1 Li pz 11 1.543622 1 Li px - 132 1.471380 7 Li px 76 -1.454981 5 Li pz + 105 -2.052145 6 Li pz 103 2.032942 6 Li px + 17 1.875409 1 Li pz 15 -1.835496 1 Li px + 101 1.706305 6 Li pz 99 -1.668655 6 Li px + 13 -1.554879 1 Li pz 11 1.542571 1 Li px + 132 1.480923 7 Li px 76 -1.464398 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.772888D-02 - MO Center= -2.7D-03, 1.2D+00, 1.9D-02, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 4.778550D-02 + MO Center= -2.4D-03, 1.2D+00, 2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.512236 3 H s 150 -5.292740 8 H s - 10 2.666935 1 Li s 14 2.534873 1 Li s - 98 -2.454920 6 Li s 102 -2.208794 6 Li s - 42 -2.024866 3 H s 149 2.019674 8 H s - 70 1.429336 5 Li px 130 1.415334 7 Li pz + 43 5.542700 3 H s 150 -5.325545 8 H s + 10 2.641586 1 Li s 14 2.578702 1 Li s + 98 -2.435230 6 Li s 102 -2.236584 6 Li s + 42 -2.033971 3 H s 149 2.029080 8 H s + 70 1.427180 5 Li px 130 1.413147 7 Li pz - Vector 56 Occ=0.000000D+00 E= 5.400355D-02 - MO Center= -4.6D-02, -7.9D-01, -4.9D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 5.407756D-02 + MO Center= -4.6D-02, -8.0D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.504899 8 H s 43 4.472004 3 H s - 12 -2.327407 1 Li py 100 2.297790 6 Li py - 102 2.256648 6 Li s 16 1.783579 1 Li py - 14 -1.759248 1 Li s 104 -1.610623 6 Li py - 10 -1.507128 1 Li s 149 1.420075 8 H s + 150 -4.470065 8 H s 43 4.435091 3 H s + 102 2.353851 6 Li s 12 -2.339414 1 Li py + 100 2.309180 6 Li py 14 -1.861983 1 Li s + 16 1.802856 1 Li py 104 -1.629396 6 Li py + 10 -1.528178 1 Li s 98 1.399965 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.041531D-02 + Vector 57 Occ=0.000000D+00 E= 7.047476D-02 MO Center= -3.4D-02, -5.3D-01, 4.0D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.302860 5 Li s 131 -9.813254 7 Li s - 33 -3.831034 2 H s 53 3.288233 4 H s - 69 -2.431049 5 Li s 127 2.434629 7 Li s - 74 -2.026865 5 Li px 76 1.996849 5 Li pz - 134 1.979521 7 Li pz 132 -1.887975 7 Li px + 73 10.307693 5 Li s 131 -9.817456 7 Li s + 33 -3.832666 2 H s 53 3.290295 4 H s + 69 -2.427255 5 Li s 127 2.429614 7 Li s + 74 -2.028368 5 Li px 76 1.998481 5 Li pz + 134 1.980851 7 Li pz 132 -1.889334 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.162303D-02 - MO Center= 3.2D-02, 3.5D-02, -4.3D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.168132D-02 + MO Center= 3.3D-02, 4.1D-02, -4.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.971860 4 H s 131 -5.962421 7 Li s - 14 5.612987 1 Li s 33 5.621982 2 H s - 102 5.547968 6 Li s 73 -5.013724 5 Li s - 10 -3.872427 1 Li s 98 -3.627200 6 Li s - 52 -1.353668 4 H s 104 1.265720 6 Li py + 53 5.972295 4 H s 131 -5.974155 7 Li s + 14 5.628370 1 Li s 33 5.622527 2 H s + 102 5.556007 6 Li s 73 -5.025792 5 Li s + 10 -3.876438 1 Li s 98 -3.636836 6 Li s + 52 -1.352944 4 H s 104 1.269666 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.620774D-02 + Vector 59 Occ=0.000000D+00 E= 7.629076D-02 MO Center= 8.4D-03, -6.0D-01, 8.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.959985 1 Li s 102 -16.729579 6 Li s - 10 9.656806 1 Li s 98 -9.616119 6 Li s - 11 3.328135 1 Li px 99 3.330530 6 Li px - 13 3.285411 1 Li pz 101 3.266468 6 Li pz - 150 2.231562 8 H s 15 2.176086 1 Li px + 14 16.980546 1 Li s 102 -16.753503 6 Li s + 10 9.663958 1 Li s 98 -9.621118 6 Li s + 11 3.332633 1 Li px 99 3.334649 6 Li px + 13 3.289813 1 Li pz 101 3.270518 6 Li pz + 150 2.223853 8 H s 15 2.175190 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.520695D-02 + Vector 60 Occ=0.000000D+00 E= 8.526451D-02 MO Center= -1.9D-02, -5.2D-01, -1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.257434 5 Li s 127 7.275795 7 Li s - 102 -5.295115 6 Li s 73 4.552522 5 Li s - 131 4.525028 7 Li s 14 -4.483888 1 Li s - 33 -3.207448 2 H s 53 -3.188593 4 H s - 43 -2.751285 3 H s 98 -2.571396 6 Li s + 69 7.260425 5 Li s 127 7.278789 7 Li s + 102 -5.317870 6 Li s 73 4.572328 5 Li s + 131 4.544773 7 Li s 14 -4.501737 1 Li s + 33 -3.208867 2 H s 53 -3.190015 4 H s + 43 -2.751726 3 H s 98 -2.571214 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.370678D-01 + Vector 61 Occ=0.000000D+00 E= 1.370690D-01 MO Center= 7.1D-03, 4.2D-01, 7.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.804900 5 Li dxy 142 -0.798199 7 Li dxy - 145 -0.789305 7 Li dyz 87 0.778529 5 Li dyz - 88 0.260681 5 Li dzz 141 -0.258769 7 Li dxx - 113 -0.242332 6 Li dxy 116 0.239287 6 Li dyz - 25 0.230618 1 Li dxy 83 -0.227860 5 Li dxx + 84 0.804723 5 Li dxy 142 -0.798023 7 Li dxy + 145 -0.789498 7 Li dyz 87 0.778691 5 Li dyz + 88 0.260806 5 Li dzz 141 -0.258709 7 Li dxx + 113 -0.241975 6 Li dxy 116 0.239579 6 Li dyz + 25 0.230275 1 Li dxy 83 -0.227813 5 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.373533D-01 + Vector 62 Occ=0.000000D+00 E= 1.373761D-01 MO Center= -4.3D-03, -4.4D-01, -8.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.801782 6 Li s 10 1.710301 1 Li s - 131 -1.600361 7 Li s 73 -1.587490 5 Li s - 102 1.572113 6 Li s 14 1.481866 1 Li s - 100 1.165014 6 Li py 12 1.106721 1 Li py - 94 -1.091587 6 Li s 6 -1.085766 1 Li s + 98 1.802609 6 Li s 10 1.710781 1 Li s + 131 -1.603959 7 Li s 73 -1.591116 5 Li s + 102 1.576111 6 Li s 14 1.485521 1 Li s + 100 1.166156 6 Li py 12 1.107729 1 Li py + 94 -1.091975 6 Li s 6 -1.086171 1 Li s - Vector 63 Occ=0.000000D+00 E= 1.542887D-01 - MO Center= -2.3D-03, 3.4D-01, -7.1D-03, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.542898D-01 + MO Center= -2.3D-03, 3.4D-01, -7.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.930147 4 H s 33 2.910876 2 H s - 131 1.146164 7 Li s 73 -1.140051 5 Li s - 69 0.886204 5 Li s 127 -0.886860 7 Li s - 85 -0.715865 5 Li dxz 143 0.708543 7 Li dxz - 144 -0.595999 7 Li dyy 86 0.592148 5 Li dyy + 53 -2.930070 4 H s 33 2.910801 2 H s + 131 1.147989 7 Li s 73 -1.141872 5 Li s + 69 0.886282 5 Li s 127 -0.886943 7 Li s + 85 -0.715853 5 Li dxz 143 0.708531 7 Li dxz + 144 -0.596046 7 Li dyy 86 0.592193 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.620826D-01 + Vector 64 Occ=0.000000D+00 E= 1.620859D-01 MO Center= -3.7D-02, -7.2D-02, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.536965 5 Li dzz 141 -0.537542 7 Li dxx - 83 -0.489513 5 Li dxx 146 0.489942 7 Li dzz - 28 0.482990 1 Li dyz 25 -0.474249 1 Li dxy - 116 -0.428412 6 Li dyz 113 0.422288 6 Li dxy - 97 0.392305 6 Li pz 9 -0.386713 1 Li pz + 88 0.536934 5 Li dzz 141 -0.537510 7 Li dxx + 83 -0.489505 5 Li dxx 146 0.489934 7 Li dzz + 28 0.483004 1 Li dyz 25 -0.474260 1 Li dxy + 116 -0.428433 6 Li dyz 113 0.422313 6 Li dxy + 97 0.392397 6 Li pz 9 -0.386792 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.702261D-01 + Vector 65 Occ=0.000000D+00 E= 1.702285D-01 MO Center= -2.1D-02, -3.7D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.788462 1 Li s 102 -2.786121 6 Li s - 150 -1.938763 8 H s 43 1.834498 3 H s - 149 -1.409777 8 H s 42 1.383889 3 H s - 27 -0.733509 1 Li dyy 115 0.699359 6 Li dyy - 84 0.568598 5 Li dxy 145 0.568227 7 Li dyz + 14 2.789898 1 Li s 102 -2.787690 6 Li s + 150 -1.938710 8 H s 43 1.834444 3 H s + 149 -1.409869 8 H s 42 1.383979 3 H s + 27 -0.733535 1 Li dyy 115 0.699399 6 Li dyy + 84 0.568577 5 Li dxy 145 0.568168 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.714886D-01 + Vector 66 Occ=0.000000D+00 E= 1.714953D-01 MO Center= 3.8D-02, 1.2D-02, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.565022 2 H s 53 -1.558063 4 H s - 127 -0.692413 7 Li s 69 0.687881 5 Li s - 145 0.590106 7 Li dyz 84 -0.577425 5 Li dxy - 86 -0.571322 5 Li dyy 144 0.564079 7 Li dyy - 142 -0.533799 7 Li dxy 87 0.525149 5 Li dyz + 33 1.565157 2 H s 53 -1.558207 4 H s + 127 -0.691981 7 Li s 69 0.687477 5 Li s + 145 0.590244 7 Li dyz 84 -0.577529 5 Li dxy + 86 -0.571203 5 Li dyy 144 0.563957 7 Li dyy + 142 -0.533908 7 Li dxy 87 0.525294 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.909487D-01 + Vector 67 Occ=0.000000D+00 E= 1.909535D-01 MO Center= -1.6D-02, -2.2D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.187892 5 Li s 127 3.194260 7 Li s - 43 -1.785880 3 H s 150 -1.597425 8 H s - 10 -1.304735 1 Li s 98 -1.253764 6 Li s - 114 0.954994 6 Li dxz 26 0.946607 1 Li dxz - 130 -0.706197 7 Li pz 72 0.697101 5 Li pz + 69 3.189154 5 Li s 127 3.195508 7 Li s + 43 -1.786426 3 H s 150 -1.597987 8 H s + 10 -1.305743 1 Li s 98 -1.254682 6 Li s + 114 0.955009 6 Li dxz 26 0.946600 1 Li dxz + 130 -0.706583 7 Li pz 72 0.697490 5 Li pz - Vector 68 Occ=0.000000D+00 E= 2.100562D-01 + Vector 68 Occ=0.000000D+00 E= 2.100720D-01 MO Center= 6.4D-03, 6.3D-01, -9.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.606071 5 Li s 127 -2.501893 7 Li s - 53 2.051660 4 H s 33 -2.006522 2 H s - 85 -1.378432 5 Li dxz 143 1.365893 7 Li dxz - 72 1.251671 5 Li pz 70 -1.231448 5 Li px - 130 1.230200 7 Li pz 128 -1.212085 7 Li px + 69 2.606764 5 Li s 127 -2.502504 7 Li s + 53 2.051938 4 H s 33 -2.006731 2 H s + 85 -1.378523 5 Li dxz 143 1.365987 7 Li dxz + 72 1.252298 5 Li pz 70 -1.232045 5 Li px + 130 1.230786 7 Li pz 128 -1.212685 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.137485D-01 - MO Center= 1.9D-02, -3.8D-01, 1.8D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.137535D-01 + MO Center= 2.0D-02, -3.8D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.698104 6 Li s 14 3.444495 1 Li s - 98 2.248658 6 Li s 10 -1.415268 1 Li s - 95 -1.353177 6 Li px 97 -1.327605 6 Li pz - 7 -1.258158 1 Li px 9 -1.240224 1 Li pz - 43 1.109543 3 H s 150 -1.106684 8 H s + 102 -3.700164 6 Li s 14 3.446055 1 Li s + 98 2.249043 6 Li s 10 -1.415304 1 Li s + 95 -1.353153 6 Li px 97 -1.327580 6 Li pz + 7 -1.258026 1 Li px 9 -1.240090 1 Li pz + 43 1.109654 3 H s 150 -1.106858 8 H s - Vector 70 Occ=0.000000D+00 E= 2.149621D-01 + Vector 70 Occ=0.000000D+00 E= 2.149690D-01 MO Center= -6.2D-03, -8.0D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.455910 1 Li s 98 4.177480 6 Li s - 127 -2.819139 7 Li s 69 -2.741768 5 Li s - 32 -2.715232 2 H s 52 -2.724641 4 H s - 14 -2.067890 1 Li s 73 1.577897 5 Li s - 131 1.525024 7 Li s 33 -1.412888 2 H s + 10 4.456178 1 Li s 98 4.177777 6 Li s + 127 -2.818155 7 Li s 69 -2.740670 5 Li s + 32 -2.716050 2 H s 52 -2.725480 4 H s + 14 -2.070312 1 Li s 73 1.580182 5 Li s + 131 1.527289 7 Li s 33 -1.413843 2 H s - Vector 71 Occ=0.000000D+00 E= 2.220128D-01 + Vector 71 Occ=0.000000D+00 E= 2.220246D-01 MO Center= -1.4D-02, -1.5D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.982989 4 H s 33 2.953061 2 H s - 69 -2.651015 5 Li s 127 -2.655451 7 Li s - 32 1.306336 2 H s 52 1.308662 4 H s - 26 0.974003 1 Li dxz 114 0.969636 6 Li dxz - 71 0.796267 5 Li py 129 0.789845 7 Li py + 53 2.982497 4 H s 33 2.952561 2 H s + 69 -2.652989 5 Li s 127 -2.657432 7 Li s + 32 1.305020 2 H s 52 1.307349 4 H s + 26 0.974029 1 Li dxz 114 0.969604 6 Li dxz + 71 0.797016 5 Li py 129 0.790588 7 Li py - Vector 72 Occ=0.000000D+00 E= 2.237027D-01 + Vector 72 Occ=0.000000D+00 E= 2.237096D-01 MO Center= -1.2D-02, -1.0D+00, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.894571 6 Li dxx 117 -0.894570 6 Li dzz - 24 0.882330 1 Li dxx 29 -0.882153 1 Li dzz - 28 0.353012 1 Li dyz 25 -0.336040 1 Li dxy - 88 -0.299704 5 Li dzz 113 0.300122 6 Li dxy - 141 0.299493 7 Li dxx 83 0.295457 5 Li dxx + 112 0.894570 6 Li dxx 117 -0.894578 6 Li dzz + 24 0.882313 1 Li dxx 29 -0.882146 1 Li dzz + 28 0.353016 1 Li dyz 25 -0.336030 1 Li dxy + 88 -0.299735 5 Li dzz 113 0.300120 6 Li dxy + 141 0.299548 7 Li dxx 83 0.295515 5 Li dxx - Vector 73 Occ=0.000000D+00 E= 2.445204D-01 + Vector 73 Occ=0.000000D+00 E= 2.445269D-01 MO Center= -3.1D-02, -1.8D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.407021 6 Li s 14 -2.140240 1 Li s - 10 -2.060741 1 Li s 149 -1.890605 8 H s - 42 1.820674 3 H s 98 1.792512 6 Li s - 43 1.064242 3 H s 150 -1.064893 8 H s - 11 -0.918064 1 Li px 13 -0.906559 1 Li pz + 102 2.408149 6 Li s 14 -2.141116 1 Li s + 10 -2.061078 1 Li s 149 -1.890775 8 H s + 42 1.820873 3 H s 98 1.792940 6 Li s + 43 1.064178 3 H s 150 -1.064866 8 H s + 11 -0.918377 1 Li px 13 -0.906869 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.783817D-01 + Vector 74 Occ=0.000000D+00 E= 2.783948D-01 MO Center= 4.6D-03, 4.9D-01, 8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.909815 2 H s 53 1.915965 4 H s - 69 -1.837051 5 Li s 127 -1.840475 7 Li s - 42 1.280429 3 H s 85 1.268316 5 Li dxz - 143 1.263406 7 Li dxz 149 1.100359 8 H s - 65 -1.020710 5 Li s 123 -1.015463 7 Li s + 33 1.909602 2 H s 53 1.915734 4 H s + 69 -1.837705 5 Li s 127 -1.841147 7 Li s + 42 1.280451 3 H s 85 1.268379 5 Li dxz + 143 1.263464 7 Li dxz 149 1.100426 8 H s + 65 -1.019783 5 Li s 123 -1.014546 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.845788D-01 - MO Center= 2.8D-02, 1.5D-01, -2.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.845954D-01 + MO Center= 2.9D-02, 1.4D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.865904 5 Li s 14 2.754900 1 Li s - 131 -2.723799 7 Li s 52 -2.564707 4 H s - 32 -2.484656 2 H s 102 2.483063 6 Li s - 65 1.704126 5 Li s 43 1.689888 3 H s - 123 1.650282 7 Li s 150 1.651441 8 H s + 73 -2.873564 5 Li s 14 2.762344 1 Li s + 131 -2.730660 7 Li s 52 -2.564987 4 H s + 32 -2.484516 2 H s 102 2.490134 6 Li s + 65 1.703762 5 Li s 43 1.689782 3 H s + 123 1.649684 7 Li s 150 1.651281 8 H s - Vector 76 Occ=0.000000D+00 E= 2.867691D-01 - MO Center= -5.7D-02, -6.4D-01, -6.0D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.867750D-01 + MO Center= -5.7D-02, -6.4D-01, -5.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.708517 7 Li s 73 -3.566528 5 Li s - 127 -3.334109 7 Li s 69 3.316600 5 Li s - 32 2.425140 2 H s 52 -2.323719 4 H s - 125 1.561813 7 Li py 67 -1.501495 5 Li py - 123 -1.481274 7 Li s 53 -1.424250 4 H s + 131 3.713066 7 Li s 73 -3.570298 5 Li s + 127 -3.334416 7 Li s 69 3.316886 5 Li s + 32 2.425386 2 H s 52 -2.323518 4 H s + 125 1.561960 7 Li py 67 -1.501385 5 Li py + 123 -1.481089 7 Li s 53 -1.424362 4 H s - Vector 77 Occ=0.000000D+00 E= 3.128048D-01 - MO Center= 8.4D-03, -4.7D-01, -6.3D-02, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.128143D-01 + MO Center= 8.2D-03, -4.7D-01, -6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.664204 4 H s 32 4.636849 2 H s - 73 -3.090065 5 Li s 131 2.992385 7 Li s - 65 1.686821 5 Li s 123 -1.622902 7 Li s - 67 -1.461831 5 Li py 125 1.439976 7 Li py - 9 -1.322750 1 Li pz 7 1.300378 1 Li px + 52 -4.665148 4 H s 32 4.637696 2 H s + 73 -3.088799 5 Li s 131 2.991386 7 Li s + 65 1.685388 5 Li s 123 -1.621828 7 Li s + 67 -1.461532 5 Li py 125 1.439748 7 Li py + 9 -1.323203 1 Li pz 7 1.300905 1 Li px - Vector 78 Occ=0.000000D+00 E= 3.136229D-01 + Vector 78 Occ=0.000000D+00 E= 3.136270D-01 MO Center= 3.1D-02, -2.7D-01, -3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.912064 6 Li s 10 5.753104 1 Li s - 14 -3.906804 1 Li s 102 3.808197 6 Li s - 7 1.510047 1 Li px 9 1.465771 1 Li pz - 95 1.460555 6 Li px 94 -1.441948 6 Li s - 97 1.445658 6 Li pz 6 1.408159 1 Li s + 98 -5.912468 6 Li s 10 5.754120 1 Li s + 14 -3.908982 1 Li s 102 3.811940 6 Li s + 7 1.510407 1 Li px 9 1.466207 1 Li pz + 95 1.461081 6 Li px 94 -1.442247 6 Li s + 97 1.446193 6 Li pz 6 1.408785 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.161233D-01 - MO Center= -1.2D-02, 1.2D+00, 5.6D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.161504D-01 + MO Center= -1.1D-02, 1.2D+00, 5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.421523 7 Li s 73 2.291853 5 Li s - 102 -2.226193 6 Li s 14 -2.030087 1 Li s - 149 1.698031 8 H s 42 1.623424 3 H s - 43 -1.415701 3 H s 150 -1.360216 8 H s - 123 -1.323699 7 Li s 65 -1.251862 5 Li s + 131 2.429808 7 Li s 73 2.301146 5 Li s + 102 -2.232463 6 Li s 14 -2.040872 1 Li s + 149 1.698846 8 H s 42 1.624541 3 H s + 43 -1.417548 3 H s 150 -1.362195 8 H s + 123 -1.324129 7 Li s 65 -1.252846 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.164931D-01 + Vector 80 Occ=0.000000D+00 E= 3.165001D-01 MO Center= -3.7D-03, -6.0D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.181803 6 Li dxy 116 -1.138830 6 Li dyz - 28 1.103699 1 Li dyz 25 -1.027813 1 Li dxy - 142 -0.879386 7 Li dxy 87 0.850731 5 Li dyz - 84 0.790305 5 Li dxy 145 -0.790394 7 Li dyz - 99 0.630598 6 Li px 13 0.620342 1 Li pz + 113 1.181815 6 Li dxy 116 -1.138961 6 Li dyz + 28 1.103677 1 Li dyz 25 -1.027896 1 Li dxy + 142 -0.879425 7 Li dxy 87 0.850822 5 Li dyz + 84 0.790331 5 Li dxy 145 -0.790402 7 Li dyz + 99 0.630736 6 Li px 13 0.620471 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.328062D-01 + Vector 81 Occ=0.000000D+00 E= 3.328283D-01 MO Center= -1.9D-02, -7.6D-01, -2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.023720 1 Li s 102 -20.987649 6 Li s - 7 -3.198873 1 Li px 95 -3.184967 6 Li px - 9 -3.144962 1 Li pz 97 -3.133712 6 Li pz - 10 -3.077325 1 Li s 15 3.050165 1 Li px - 98 3.057627 6 Li s 17 3.007287 1 Li pz + 14 21.028463 1 Li s 102 -20.992567 6 Li s + 7 -3.198580 1 Li px 95 -3.184680 6 Li px + 9 -3.144659 1 Li pz 97 -3.133414 6 Li pz + 10 -3.074661 1 Li s 15 3.050697 1 Li px + 98 3.054891 6 Li s 17 3.007792 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.348089D-01 + Vector 82 Occ=0.000000D+00 E= 3.348327D-01 MO Center= 9.9D-03, 1.3D+00, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.419070 5 Li s 131 -6.426810 7 Li s - 65 -2.602354 5 Li s 123 2.595813 7 Li s - 69 -2.020565 5 Li s 127 2.008518 7 Li s - 86 1.544822 5 Li dyy 144 -1.540539 7 Li dyy - 88 1.216691 5 Li dzz 141 -1.211797 7 Li dxx + 73 6.426725 5 Li s 131 -6.434471 7 Li s + 65 -2.603287 5 Li s 123 2.596761 7 Li s + 69 -2.021409 5 Li s 127 2.009359 7 Li s + 86 1.544736 5 Li dyy 144 -1.540464 7 Li dyy + 88 1.217226 5 Li dzz 141 -1.212332 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.495843D-01 + Vector 83 Occ=0.000000D+00 E= 3.496102D-01 MO Center= 1.5D-02, 1.1D+00, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.040737 5 Li s 127 3.043069 7 Li s - 42 2.418134 3 H s 149 2.382308 8 H s - 43 -2.182394 3 H s 150 -2.132060 8 H s - 65 2.107983 5 Li s 123 2.113447 7 Li s - 94 2.069608 6 Li s 6 2.023067 1 Li s + 69 3.043415 5 Li s 127 3.045742 7 Li s + 42 2.418209 3 H s 149 2.382461 8 H s + 43 -2.183904 3 H s 150 -2.133464 8 H s + 65 2.108299 5 Li s 123 2.113758 7 Li s + 94 2.069334 6 Li s 6 2.022858 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.693996D-01 + Vector 84 Occ=0.000000D+00 E= 3.694165D-01 MO Center= -5.0D-02, -1.1D+00, -6.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.958870 1 Li s 102 -9.692186 6 Li s - 104 -1.239255 6 Li py 16 1.226186 1 Li py - 15 1.102130 1 Li px 17 1.091643 1 Li pz - 103 1.035397 6 Li px 105 1.013186 6 Li pz - 99 0.934628 6 Li px 11 0.920000 1 Li px + 14 9.966320 1 Li s 102 -9.698943 6 Li s + 104 -1.240833 6 Li py 16 1.227909 1 Li py + 15 1.102435 1 Li px 17 1.091945 1 Li pz + 103 1.035554 6 Li px 105 1.013328 6 Li pz + 99 0.935169 6 Li px 11 0.920529 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.712385D-01 - MO Center= 2.9D-02, -8.6D-01, 2.5D-02, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.712599D-01 + MO Center= 3.0D-02, -8.6D-01, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.944612 6 Li s 73 -6.231348 5 Li s - 131 -6.217860 7 Li s 14 6.144196 1 Li s - 10 -2.971315 1 Li s 98 -2.961245 6 Li s - 6 -2.607750 1 Li s 94 -2.609428 6 Li s - 69 2.458052 5 Li s 127 2.454332 7 Li s + 102 6.951772 6 Li s 73 -6.237609 5 Li s + 131 -6.223935 7 Li s 14 6.149582 1 Li s + 10 -2.971475 1 Li s 98 -2.961474 6 Li s + 6 -2.607832 1 Li s 94 -2.609860 6 Li s + 69 2.457798 5 Li s 127 2.454047 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.744638D-01 + Vector 86 Occ=0.000000D+00 E= 3.744810D-01 MO Center= 3.1D-03, 2.7D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.443732 5 Li s 131 -5.457187 7 Li s - 32 1.738935 2 H s 52 -1.747156 4 H s - 65 -1.087480 5 Li s 75 -1.090171 5 Li py - 133 1.083548 7 Li py 123 1.074289 7 Li s - 86 1.047936 5 Li dyy 67 -1.034771 5 Li py + 73 5.445649 5 Li s 131 -5.459240 7 Li s + 32 1.738610 2 H s 52 -1.746842 4 H s + 65 -1.087415 5 Li s 75 -1.091338 5 Li py + 133 1.084734 7 Li py 123 1.074234 7 Li s + 86 1.047763 5 Li dyy 67 -1.034856 5 Li py - Vector 87 Occ=0.000000D+00 E= 3.828309D-01 + Vector 87 Occ=0.000000D+00 E= 3.828418D-01 MO Center= 3.6D-02, 8.6D-01, -5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.967315 5 Li px 68 0.947127 5 Li pz - 124 -0.943243 7 Li px 126 -0.932570 7 Li pz - 62 -0.647014 5 Li px 70 -0.635406 5 Li px - 64 -0.625592 5 Li pz 120 0.626316 7 Li px - 122 0.626773 7 Li pz 72 -0.619280 5 Li pz + 66 0.967388 5 Li px 68 0.947178 5 Li pz + 124 -0.943352 7 Li px 126 -0.932688 7 Li pz + 62 -0.647012 5 Li px 70 -0.635569 5 Li px + 64 -0.625573 5 Li pz 120 0.626327 7 Li px + 122 0.626798 7 Li pz 72 -0.619432 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.863722D-01 - MO Center= -3.6D-02, -9.3D-01, 5.1D-03, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.863924D-01 + MO Center= -3.6D-02, -9.3D-01, 5.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.338729 6 Li s 14 3.300423 1 Li s - 98 -2.752120 6 Li s 10 2.631181 1 Li s - 94 -2.468723 6 Li s 6 2.446282 1 Li s - 112 1.587589 6 Li dxx 117 1.590216 6 Li dzz - 24 -1.559256 1 Li dxx 29 -1.559579 1 Li dzz + 102 -3.345055 6 Li s 14 3.306160 1 Li s + 98 -2.753372 6 Li s 10 2.632577 1 Li s + 94 -2.467788 6 Li s 6 2.445467 1 Li s + 112 1.587368 6 Li dxx 117 1.589997 6 Li dzz + 24 -1.559102 1 Li dxx 29 -1.559426 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.924910D-01 + Vector 89 Occ=0.000000D+00 E= 3.924992D-01 MO Center= -2.4D-02, 1.7D-01, 2.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.203087 5 Li s 127 5.215772 7 Li s - 10 -2.695337 1 Li s 98 -2.571723 6 Li s - 43 -2.478372 3 H s 150 -2.304634 8 H s - 32 2.038959 2 H s 52 2.033132 4 H s - 123 1.989128 7 Li s 65 1.977280 5 Li s + 69 5.202829 5 Li s 127 5.215509 7 Li s + 10 -2.695408 1 Li s 98 -2.571750 6 Li s + 43 -2.477714 3 H s 150 -2.304040 8 H s + 32 2.038762 2 H s 52 2.032933 4 H s + 123 1.988891 7 Li s 65 1.977047 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.066838D-01 + Vector 90 Occ=0.000000D+00 E= 4.066945D-01 MO Center= -1.7D-02, -8.7D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.998998 2 H s 52 -2.997121 4 H s - 131 -2.421372 7 Li s 73 2.403886 5 Li s - 9 -1.720246 1 Li pz 97 -1.708985 6 Li pz - 7 1.694864 1 Li px 33 -1.701996 2 H s - 53 1.687022 4 H s 95 1.680418 6 Li px + 32 2.999040 2 H s 52 -2.997166 4 H s + 131 -2.421516 7 Li s 73 2.404021 5 Li s + 9 -1.720352 1 Li pz 97 -1.709082 6 Li pz + 7 1.694967 1 Li px 33 -1.702219 2 H s + 53 1.687249 4 H s 95 1.680504 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.174736D-01 + Vector 91 Occ=0.000000D+00 E= 4.174901D-01 MO Center= 3.8D-02, -1.1D+00, 3.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.048545 6 Li s 73 -2.829078 5 Li s - 131 -2.816345 7 Li s 14 2.695622 1 Li s - 96 -1.287624 6 Li py 8 -1.174437 1 Li py - 98 -0.978598 6 Li s 69 0.937268 5 Li s - 127 0.933946 7 Li s 10 -0.900757 1 Li s + 102 3.051180 6 Li s 73 -2.831396 5 Li s + 131 -2.818618 7 Li s 14 2.697632 1 Li s + 96 -1.287866 6 Li py 8 -1.174676 1 Li py + 98 -0.977732 6 Li s 69 0.935472 5 Li s + 127 0.932142 7 Li s 10 -0.899828 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.323829D-01 + Vector 92 Occ=0.000000D+00 E= 4.323896D-01 MO Center= -7.3D-02, -6.2D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.129617 1 Li s 102 -2.996420 6 Li s - 114 -2.272335 6 Li dxz 26 2.255924 1 Li dxz - 95 1.951855 6 Li px 7 1.934329 1 Li px - 97 1.933714 6 Li pz 9 1.889907 1 Li pz - 8 -1.678723 1 Li py 96 1.425849 6 Li py + 14 3.132262 1 Li s 102 -2.998847 6 Li s + 114 -2.272293 6 Li dxz 26 2.255879 1 Li dxz + 95 1.951966 6 Li px 7 1.934434 1 Li px + 97 1.933822 6 Li pz 9 1.890022 1 Li pz + 8 -1.678801 1 Li py 96 1.425930 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.538153D-01 - MO Center= 1.1D-02, -9.0D-01, -5.1D-02, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.538190D-01 + MO Center= 1.2D-02, -9.0D-01, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.510365 4 H s 33 4.402385 2 H s - 52 -3.898508 4 H s 32 -3.796580 2 H s - 10 -1.746607 1 Li s 14 1.733702 1 Li s - 98 -1.709883 6 Li s 102 1.610490 6 Li s - 131 -1.565206 7 Li s 73 -1.502612 5 Li s + 53 4.510830 4 H s 33 4.402796 2 H s + 52 -3.898758 4 H s 32 -3.796790 2 H s + 10 -1.746876 1 Li s 14 1.734433 1 Li s + 98 -1.710068 6 Li s 102 1.611217 6 Li s + 131 -1.565916 7 Li s 73 -1.503269 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.576254D-01 + Vector 94 Occ=0.000000D+00 E= 4.576288D-01 MO Center= -2.5D-01, -1.0D+00, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.904427 1 Li pz 7 1.884323 1 Li px - 97 1.551508 6 Li pz 95 -1.528654 6 Li px - 25 1.095920 1 Li dxy 28 -1.099590 1 Li dyz - 66 1.021897 5 Li px 126 -1.009243 7 Li pz - 84 -0.882349 5 Li dxy 145 0.860146 7 Li dyz + 9 -1.905411 1 Li pz 7 1.885356 1 Li px + 97 1.548861 6 Li pz 95 -1.526090 6 Li px + 25 1.097633 1 Li dxy 28 -1.101297 1 Li dyz + 66 1.023448 5 Li px 126 -1.010818 7 Li pz + 84 -0.883160 5 Li dxy 145 0.860927 7 Li dyz - Vector 95 Occ=0.000000D+00 E= 4.582162D-01 + Vector 95 Occ=0.000000D+00 E= 4.582154D-01 MO Center= 1.8D-01, -1.1D+00, 2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.013954 2 H s 53 -2.864819 4 H s - 32 -2.466869 2 H s 52 2.337095 4 H s - 73 -1.590366 5 Li s 131 1.558680 7 Li s - 67 1.492703 5 Li py 65 1.465281 5 Li s - 125 -1.469407 7 Li py 123 -1.456859 7 Li s + 33 3.012541 2 H s 53 -2.863410 4 H s + 32 -2.465848 2 H s 52 2.336079 4 H s + 73 -1.590573 5 Li s 131 1.558875 7 Li s + 67 1.492247 5 Li py 65 1.464508 5 Li s + 125 -1.468967 7 Li py 123 -1.456085 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.873929D-01 + Vector 96 Occ=0.000000D+00 E= 4.873966D-01 MO Center= 2.8D-02, 1.5D+00, 3.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.701066 6 Li s 14 6.419837 1 Li s - 43 -4.547902 3 H s 42 4.502110 3 H s - 149 -4.393354 8 H s 150 4.372477 8 H s - 7 -1.972256 1 Li px 95 -1.981706 6 Li px - 9 -1.951142 1 Li pz 97 -1.939184 6 Li pz + 102 -6.704499 6 Li s 14 6.422818 1 Li s + 43 -4.548037 3 H s 42 4.502213 3 H s + 149 -4.393517 8 H s 150 4.372688 8 H s + 7 -1.972466 1 Li px 95 -1.981906 6 Li px + 9 -1.951350 1 Li pz 97 -1.939381 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.915615D-01 + Vector 97 Occ=0.000000D+00 E= 4.915655D-01 MO Center= 1.8D-02, 6.5D-01, 2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.168498 5 Li s 123 2.155342 7 Li s - 69 -1.586378 5 Li s 127 -1.590801 7 Li s - 86 -1.528817 5 Li dyy 144 -1.518717 7 Li dyy - 33 1.278066 2 H s 53 1.277484 4 H s - 150 1.166760 8 H s 88 -1.159770 5 Li dzz + 65 2.168422 5 Li s 123 2.155272 7 Li s + 69 -1.586206 5 Li s 127 -1.590630 7 Li s + 86 -1.528835 5 Li dyy 144 -1.518734 7 Li dyy + 33 1.277888 2 H s 53 1.277305 4 H s + 150 1.166579 8 H s 88 -1.159783 5 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.509708D-01 + Vector 98 Occ=0.000000D+00 E= 5.509810D-01 MO Center= 2.1D-02, 1.4D-01, 2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.893705 1 Li s 102 -6.896167 6 Li s - 7 -3.173236 1 Li px 95 -3.170037 6 Li px - 9 -3.130214 1 Li pz 97 -3.109274 6 Li pz - 112 2.537481 6 Li dxx 24 -2.514263 1 Li dxx - 117 2.501689 6 Li dzz 29 -2.484799 1 Li dzz + 14 6.896613 1 Li s 102 -6.899134 6 Li s + 7 -3.173553 1 Li px 95 -3.170352 6 Li px + 9 -3.130517 1 Li pz 97 -3.109577 6 Li pz + 112 2.537508 6 Li dxx 24 -2.514291 1 Li dxx + 117 2.501714 6 Li dzz 29 -2.484823 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.861053D-01 + MO Center= 4.8D-03, 5.0D-01, 6.8D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.264894 5 Li s 131 -3.279773 7 Li s + 65 2.794471 5 Li s 123 -2.789822 7 Li s + 86 -1.976099 5 Li dyy 144 1.967074 7 Li dyy + 67 1.780192 5 Li py 125 -1.771243 7 Li py + 53 1.586826 4 H s 33 -1.574320 2 H s + + Vector 100 Occ=0.000000D+00 E= 6.724754D-01 + MO Center= 2.5D-02, 9.2D-01, 2.2D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.447974 4 H s 32 2.431017 2 H s + 65 1.595272 5 Li s 123 -1.582093 7 Li s + 73 1.429343 5 Li s 131 -1.397121 7 Li s + 33 -1.298784 2 H s 53 1.292044 4 H s + 88 -1.047419 5 Li dzz 141 1.011937 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.869983D-01 + MO Center= -2.1D-02, -3.0D-01, -2.1D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.873929 1 Li s 14 3.848454 1 Li s + 94 3.799783 6 Li s 131 -3.604739 7 Li s + 73 -3.580335 5 Li s 102 3.468294 6 Li s + 27 -2.528020 1 Li dyy 96 -2.528527 6 Li py + 115 -2.536517 6 Li dyy 8 -2.483645 1 Li py + + Vector 102 Occ=0.000000D+00 E= 7.260706D-01 + MO Center= 3.2D-02, 5.9D-01, 4.0D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.153989 3 H s 149 2.040743 8 H s + 65 1.968344 5 Li s 123 1.898210 7 Li s + 126 1.898839 7 Li pz 66 1.871065 5 Li px + 68 -1.866017 5 Li pz 124 -1.835194 7 Li px + 88 -1.700777 5 Li dzz 83 -1.690948 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.406661D-01 + MO Center= -3.4D-02, -8.0D-01, -4.7D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.992473 4 H s 32 1.916893 2 H s + 123 1.505514 7 Li s 65 -1.399520 5 Li s + 29 -0.712597 1 Li dzz 112 -0.710677 6 Li dxx + 24 0.700838 1 Li dxx 117 0.692147 6 Li dzz + 141 -0.654240 7 Li dxx 146 -0.652827 7 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.843342D-01 + MO Center= -1.6D-01, -8.5D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.692263 1 Li s 102 -2.609116 6 Li s + 94 2.206910 6 Li s 6 -2.120425 1 Li s + 98 -1.381291 6 Li s 10 1.294819 1 Li s + 150 1.262311 8 H s 43 -1.247214 3 H s + 9 -1.186476 1 Li pz 95 -1.153626 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.856526D-01 + MO Center= 1.3D-01, -1.1D+00, -1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.015905 6 Li pz 7 0.999651 1 Li px + 24 0.935234 1 Li dxx 117 -0.913668 6 Li dzz + 29 -0.899417 1 Li dzz 112 0.891583 6 Li dxx + 9 -0.808640 1 Li pz 95 -0.805557 6 Li px + 57 0.706021 4 H px 59 0.694758 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.327537D-01 + MO Center= 1.5D-02, 9.0D-01, 2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.137269 1 Li s 67 -1.104380 5 Li py + 125 -1.101795 7 Li py 131 -1.089936 7 Li s + 73 -1.079989 5 Li s 126 -1.049646 7 Li pz + 102 1.033319 6 Li s 66 -1.024272 5 Li px + 8 -1.003377 1 Li py 32 -0.994557 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.613766D-01 + MO Center= 2.1D-01, -6.8D-02, -2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.616126 5 Li s 123 1.163105 7 Li s + 73 -1.064097 5 Li s 67 -0.931311 5 Li py + 6 -0.915525 1 Li s 149 -0.885438 8 H s + 94 -0.874324 6 Li s 42 -0.865223 3 H s + 33 -0.803875 2 H s 14 0.798932 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.624090D-01 + MO Center= -2.6D-01, -1.8D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.772540 4 H s 32 2.745088 2 H s + 131 1.454208 7 Li s 123 -1.323053 7 Li s + 125 1.290469 7 Li py 73 -1.106557 5 Li s + 126 1.055277 7 Li pz 67 -1.000055 5 Li py + 143 0.956426 7 Li dxz 124 -0.921775 7 Li px + + Vector 109 Occ=0.000000D+00 E= 8.745185D-01 + MO Center= 8.3D-02, 1.6D+00, 8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.929780 8 H pz 154 -0.918687 8 H px + 49 -0.853257 3 H pz 47 0.843733 3 H px + 124 -0.447360 7 Li px 68 0.441210 5 Li pz + 32 0.434040 2 H s 52 -0.436070 4 H s + 88 0.423409 5 Li dzz 141 -0.415148 7 Li dxx + + Vector 110 Occ=0.000000D+00 E= 9.489810D-01 + MO Center= -3.3D-02, 8.0D-01, -3.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.355963 6 Li s 14 6.174895 1 Li s + 7 -1.936749 1 Li px 9 -1.912324 1 Li pz + 95 -1.784138 6 Li px 97 -1.749967 6 Li pz + 42 1.572112 3 H s 149 -1.140201 8 H s + 48 -1.117851 3 H py 26 -1.111520 1 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.609484D-01 + MO Center= 7.0D-02, -2.9D-01, 6.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.796210 2 H s 52 2.805899 4 H s + 149 1.508199 8 H s 123 -1.293024 7 Li s + 65 -1.281087 5 Li s 42 1.156873 3 H s + 14 -1.064599 1 Li s 102 0.905147 6 Li s + 95 0.898528 6 Li px 97 0.881640 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.109708D+00 + MO Center= 2.7D-02, 9.2D-01, 9.6D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.553642 3 H s 148 -2.539694 8 H s + 94 -1.318530 6 Li s 6 1.276496 1 Li s + 14 1.218502 1 Li s 102 -1.139646 6 Li s + 43 1.096935 3 H s 154 1.064839 8 H px + 47 1.055496 3 H px 150 -1.057705 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.116933D+00 + MO Center= -4.6D-03, 5.5D-01, 1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.909277 5 Li dxy 136 -0.912701 7 Li dxy + 139 -0.900976 7 Li dyz 81 0.893265 5 Li dyz + 142 0.680802 7 Li dxy 87 -0.669004 5 Li dyz + 84 -0.662862 5 Li dxy 145 0.654803 7 Li dyz + 9 -0.414258 1 Li pz 95 -0.405112 6 Li px + + Vector 114 Occ=0.000000D+00 E= 1.128122D+00 + MO Center= 4.3D-03, 1.3D-01, -1.6D-03, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.560363 1 Li s 98 -2.551523 6 Li s + 14 1.049203 1 Li s 102 -1.053940 6 Li s + 94 -0.895585 6 Li s 6 0.868066 1 Li s + 41 0.825875 3 H s 148 -0.817497 8 H s + 136 0.725348 7 Li dxy 81 0.720644 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.137446D+00 + MO Center= 5.2D-02, 7.9D-01, 1.7D-05, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.888700 4 H s 33 0.854872 2 H s + 79 0.773578 5 Li dxz 137 -0.770149 7 Li dxz + 69 0.723423 5 Li s 127 -0.667897 7 Li s + 83 -0.576880 5 Li dxx 146 0.568075 7 Li dzz + 65 0.517935 5 Li s 123 -0.513781 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.138231D+00 + MO Center= 7.8D-03, 7.9D-01, -8.8D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.706966 4 H s 33 0.685812 2 H s + 79 0.627908 5 Li dxz 137 -0.578170 7 Li dxz + 135 -0.563043 7 Li dxx 82 0.552985 5 Li dzz + 69 0.547142 5 Li s 88 -0.541808 5 Li dzz + 141 0.543644 7 Li dxx 127 -0.511421 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.151083D+00 + MO Center= -4.3D-02, 6.2D-01, 4.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.258647 5 Li s 127 2.190823 7 Li s + 43 -1.376483 3 H s 150 -1.330031 8 H s + 33 -1.203083 2 H s 53 -1.202826 4 H s + 137 1.102072 7 Li dxz 79 1.088042 5 Li dxz + 14 -0.635175 1 Li s 72 0.609753 5 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.153935D+00 + MO Center= -4.9D-03, -2.8D-01, -3.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.745209 5 Li s 131 -1.694038 7 Li s + 127 1.602491 7 Li s 69 -1.486470 5 Li s + 65 -1.435968 5 Li s 123 1.436669 7 Li s + 19 -0.730948 1 Li dxy 22 0.730761 1 Li dyz + 28 -0.732378 1 Li dyz 116 -0.731994 6 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.157451D+00 + MO Center= -2.5D-02, -5.8D-01, -1.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.973305 6 Li s 10 1.963358 1 Li s + 127 -1.729802 7 Li s 69 -1.701121 5 Li s + 131 1.528735 7 Li s 14 -1.507180 1 Li s + 73 1.500193 5 Li s 102 -1.479501 6 Li s + 94 1.233248 6 Li s 6 1.184442 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.170176D+00 + MO Center= -2.2D-02, -7.8D-01, -1.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.677107 1 Li s 94 -3.616597 6 Li s + 27 -1.526648 1 Li dyy 115 1.507012 6 Li dyy + 10 1.394449 1 Li s 98 -1.372414 6 Li s + 114 -1.018534 6 Li dxz 26 1.010219 1 Li dxz + 29 -0.884356 1 Li dzz 117 0.878576 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.180386D+00 + MO Center= -7.2D-03, -1.2D+00, -1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.848152 1 Li dyz 19 0.830985 1 Li dxy + 110 0.833685 6 Li dyz 107 -0.826651 6 Li dxy + 116 -0.756853 6 Li dyz 113 0.744467 6 Li dxy + 28 0.735959 1 Li dyz 25 -0.727301 1 Li dxy + 9 0.429831 1 Li pz 95 0.431001 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.194261D+00 + MO Center= -3.7D-02, -1.1D+00, -3.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.649635 6 Li s 6 2.616750 1 Li s + 20 -1.147419 1 Li dxz 108 1.150528 6 Li dxz + 98 -1.087912 6 Li s 10 1.065011 1 Li s + 114 -1.022704 6 Li dxz 26 1.016690 1 Li dxz + 115 0.708092 6 Li dyy 27 -0.681032 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.206995D+00 + MO Center= 4.9D-02, 2.1D-01, -5.0D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.290199 4 H s 33 -1.139628 2 H s + 85 -0.952452 5 Li dxz 79 0.940315 5 Li dxz + 143 0.928253 7 Li dxz 137 -0.911545 7 Li dxz + 69 0.551218 5 Li s 127 -0.545011 7 Li s + 68 0.494912 5 Li pz 66 -0.487469 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.211299D+00 + MO Center= -8.2D-02, -4.3D-01, -1.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.916464 2 H s 53 1.821818 4 H s + 65 -1.563935 5 Li s 123 -1.548001 7 Li s + 32 -1.099986 2 H s 52 -1.074229 4 H s + 102 0.881880 6 Li s 98 -0.819409 6 Li s + 10 -0.748927 1 Li s 73 -0.660325 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.238967D+00 + MO Center= -7.1D-02, 1.2D-01, -5.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.545539 5 Li s 123 2.535073 7 Li s + 6 2.304965 1 Li s 94 2.045922 6 Li s + 102 1.519035 6 Li s 115 -1.185252 6 Li dyy + 73 -1.170993 5 Li s 131 -1.172989 7 Li s + 27 -1.159868 1 Li dyy 112 -1.105539 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.249032D+00 + MO Center= -4.6D-02, -6.9D-01, -2.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.055664 1 Li s 94 1.902813 6 Li s + 65 1.831341 5 Li s 123 1.829574 7 Li s + 98 -0.906327 6 Li s 10 -0.868474 1 Li s + 24 -0.794633 1 Li dxx 21 -0.786937 1 Li dyy + 29 -0.787440 1 Li dzz 112 -0.775060 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.250430D+00 + MO Center= -2.5D-02, -8.7D-01, -4.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.556589 6 Li dyz 19 0.547674 1 Li dxy + 22 -0.525794 1 Li dyz 107 -0.514253 6 Li dxy + 18 0.498679 1 Li dxx 23 -0.499984 1 Li dzz + 106 0.486865 6 Li dxx 111 -0.488112 6 Li dzz + 78 0.315944 5 Li dxy 25 -0.303565 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.264899D+00 + MO Center= 1.2D-01, -7.0D-01, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.766142 1 Li s 102 -5.535312 6 Li s + 94 2.205206 6 Li s 6 -1.793615 1 Li s + 7 -1.539132 1 Li px 9 -1.520998 1 Li pz + 95 -1.460324 6 Li px 97 -1.433663 6 Li pz + 149 -1.207663 8 H s 113 -1.091547 6 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.268558D+00 + MO Center= 1.1D-02, -1.5D-01, 1.5D-04, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.947218 5 Li s 123 -1.938637 7 Li s + 83 -0.840554 5 Li dxx 88 -0.835355 5 Li dzz + 146 0.835864 7 Li dzz 141 0.831182 7 Li dxx + 80 -0.819085 5 Li dyy 138 0.810792 7 Li dyy + 86 -0.726040 5 Li dyy 144 0.723845 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.305382D+00 + MO Center= -2.0D-02, -7.7D-01, -1.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.101785 7 Li s 65 3.073754 5 Li s + 144 1.057520 7 Li dyy 86 -1.048892 5 Li dyy + 131 1.042810 7 Li s 73 -1.029432 5 Li s + 141 0.951184 7 Li dxx 83 -0.943313 5 Li dxx + 88 -0.942136 5 Li dzz 146 0.944106 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.340079D+00 + MO Center= -4.1D-03, -4.2D-01, -3.2D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.294531 5 Li s 127 2.295002 7 Li s + 65 1.735602 5 Li s 123 1.692102 7 Li s + 102 1.658800 6 Li s 98 -1.629590 6 Li s + 10 -1.618732 1 Li s 73 -1.565396 5 Li s + 131 -1.565279 7 Li s 6 -1.483522 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.388426D+00 + MO Center= 4.3D-02, 1.5D+00, 4.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.966377 8 H s 41 5.929498 3 H s + 94 -2.999107 6 Li s 47 2.690996 3 H px + 154 2.694551 8 H px 49 2.649633 3 H pz + 156 2.656677 8 H pz 14 2.450323 1 Li s + 6 2.326094 1 Li s 102 -2.335870 6 Li s + + Vector 133 Occ=0.000000D+00 E= 1.489072D+00 + MO Center= 6.1D-02, 2.6D-01, -9.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.349508 5 Li s 123 13.443088 7 Li s + 6 9.111681 1 Li s 94 8.710023 6 Li s + 83 -4.988658 5 Li dxx 88 -4.993146 5 Li dzz + 86 -4.879670 5 Li dyy 141 -4.687553 7 Li dxx + 146 -4.703521 7 Li dzz 144 -4.571360 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.491223D+00 + MO Center= -6.4D-02, 9.8D-01, 9.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.255655 7 Li s 65 16.522129 5 Li s + 144 5.818785 7 Li dyy 141 5.659293 7 Li dxx + 146 5.683483 7 Li dzz 86 -5.573863 5 Li dyy + 83 -5.419961 5 Li dxx 88 -5.407636 5 Li dzz + 119 2.935053 7 Li s 135 2.844735 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.554901D+00 + MO Center= -5.0D-02, -7.2D-01, -5.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.196230 1 Li s 94 14.652277 6 Li s + 65 -9.261862 5 Li s 123 -9.291057 7 Li s + 27 -5.454487 1 Li dyy 24 -5.310662 1 Li dxx + 29 -5.312206 1 Li dzz 115 -5.307404 6 Li dyy + 112 -5.074514 6 Li dxx 117 -5.072141 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.583977D+00 + MO Center= 1.6D-02, -1.3D+00, 8.9D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.709888 6 Li s 6 16.061992 1 Li s + 112 6.318786 6 Li dxx 117 6.293835 6 Li dzz + 24 -6.121311 1 Li dxx 29 -6.102070 1 Li dzz + 115 5.848560 6 Li dyy 27 -5.585263 1 Li dyy + 14 4.176594 1 Li s 102 -4.144850 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.293020D+00 + MO Center= 3.6D-02, 1.7D+00, 4.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.202510 5 Li s 127 2.203704 7 Li s + 43 -1.917821 3 H s 65 1.780183 5 Li s + 123 1.779094 7 Li s 150 -1.769595 8 H s + 41 -1.683368 3 H s 42 1.676888 3 H s + 148 -1.592611 8 H s 149 1.596787 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.315850D+00 + MO Center= 6.0D-02, 1.8D+00, 6.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.723562 8 H s 41 3.643714 3 H s + 149 2.366047 8 H s 42 -2.325791 3 H s + 150 -1.957680 8 H s 43 1.920326 3 H s + 147 1.126706 8 H s 40 -1.077396 3 H s + 154 0.599779 8 H px 47 0.595980 3 H px + + Vector 139 Occ=0.000000D+00 E= 2.340578D+00 + MO Center= -4.6D-02, -9.2D-01, -4.2D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.442997 2 H s 52 2.394569 4 H s + 31 -1.918633 2 H s 33 -1.905681 2 H s + 51 -1.881212 4 H s 53 -1.873444 4 H s + 30 1.157266 2 H s 50 1.134539 4 H s + 102 -0.949315 6 Li s 14 -0.928470 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.347951D+00 + MO Center= 2.9D-04, -1.0D+00, -4.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.674078 4 H s 32 2.620612 2 H s + 51 1.939414 4 H s 31 -1.900252 2 H s + 53 1.611617 4 H s 33 -1.573984 2 H s + 50 -1.168361 4 H s 30 1.144839 2 H s + 131 -1.063738 7 Li s 73 1.042699 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.219990D+00 + MO Center= 4.7D-02, 1.8D+00, 5.4D-02, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.794157 8 H s 41 0.786493 3 H s + 65 0.755349 5 Li s 123 0.755385 7 Li s + 69 -0.609029 5 Li s 127 -0.609307 7 Li s + 43 0.566011 3 H s 150 0.539466 8 H s + 42 -0.527925 3 H s 149 -0.529398 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.696268D+00 + MO Center= 2.1D-02, 9.2D-01, 3.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.149525 1 Li s 94 1.112180 6 Li s + 42 0.817817 3 H s 149 0.804296 8 H s + 45 0.736562 3 H py 152 0.721344 8 H py + 65 0.666057 5 Li s 123 0.664362 7 Li s + 14 -0.565323 1 Li s 73 0.548022 5 Li s + + Vector 143 Occ=0.000000D+00 E= 3.729813D+00 + MO Center= 3.0D-02, 1.0D+00, 2.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.783477 4 H s 32 0.776346 2 H s + 46 0.532346 3 H pz 153 0.531801 8 H pz + 44 -0.525208 3 H px 151 -0.523258 8 H px + 65 -0.367102 5 Li s 123 0.368000 7 Li s + 49 -0.353700 3 H pz 156 -0.353037 8 H pz + + Vector 144 Occ=0.000000D+00 E= 3.786618D+00 + MO Center= -1.1D-02, -3.7D-01, 1.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043367 1 Li s 102 -1.019476 6 Li s + 98 -0.694948 6 Li s 6 -0.682390 1 Li s + 10 0.665517 1 Li s 94 0.668606 6 Li s + 34 0.554438 2 H px 54 0.547349 4 H px + 36 0.542059 2 H pz 56 0.540463 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.819920D+00 + MO Center= -2.1D-02, -2.6D-01, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.141762 2 H s 52 -1.142191 4 H s + 65 0.906378 5 Li s 123 -0.910311 7 Li s + 35 -0.482713 2 H py 55 0.480296 4 H py + 56 0.437208 4 H pz 34 -0.429297 2 H px + 36 0.429701 2 H pz 54 -0.421737 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.840880D+00 + MO Center= 5.6D-02, 1.4D+00, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.636868 8 H pz 151 -0.627957 8 H px + 46 -0.599144 3 H pz 44 0.590717 3 H px + 156 -0.528162 8 H pz 154 0.520906 8 H px + 49 0.499521 3 H pz 47 -0.492447 3 H px + 34 0.255211 2 H px 56 -0.253259 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.848759D+00 + MO Center= -1.1D-02, -7.0D-01, -1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.616772 4 H px 34 0.605484 2 H px + 36 0.605554 2 H pz 56 -0.596817 4 H pz + 57 0.478309 4 H px 37 -0.469660 2 H px + 39 -0.469541 2 H pz 59 0.463005 4 H pz + 9 -0.350737 1 Li pz 97 0.350285 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.877524D+00 + MO Center= -2.6D-02, -1.0D+00, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.735162 2 H py 55 -0.736243 4 H py + 38 -0.599571 2 H py 58 0.600081 4 H py + 67 0.446343 5 Li py 125 -0.447682 7 Li py + 36 0.409240 2 H pz 54 -0.398606 4 H px + 34 -0.363149 2 H px 56 0.364138 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.900893D+00 + MO Center= -3.9D-02, -6.0D-01, -4.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.977527 6 Li s 35 0.786932 2 H py + 55 0.789619 4 H py 32 -0.683743 2 H s + 52 -0.676222 4 H s 38 -0.662713 2 H py + 58 -0.664670 4 H py 67 -0.572428 5 Li py + 125 -0.568083 7 Li py 42 -0.546985 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.909034D+00 + MO Center= 4.7D-02, 1.0D+00, 4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.384826 1 Li s 102 -3.268149 6 Li s + 7 -1.018949 1 Li px 9 -1.003470 1 Li pz + 95 -0.921507 6 Li px 97 -0.907048 6 Li pz + 152 -0.831477 8 H py 45 0.769774 3 H py + 155 0.751170 8 H py 24 -0.734823 1 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.953754D+00 + MO Center= 8.3D-03, -5.5D-01, 1.1D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.304223 4 H s 32 1.297542 2 H s + 65 -0.791904 5 Li s 123 -0.786971 7 Li s + 56 -0.601307 4 H pz 34 -0.589519 2 H px + 33 -0.567256 2 H s 53 -0.568844 4 H s + 36 0.548085 2 H pz 54 0.541220 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.318383D+00 + MO Center= 1.3D-01, 9.3D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.297378 5 Li s 123 -3.059128 7 Li s + 60 -1.182856 5 Li s 118 1.093442 7 Li s + 61 0.938099 5 Li s 86 -0.880101 5 Li dyy + 83 -0.873141 5 Li dxx 88 -0.874096 5 Li dzz + 119 -0.865491 7 Li s 141 0.816393 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.319976D+00 + MO Center= -1.2D-01, 8.5D-01, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.121423 7 Li s 65 2.868873 5 Li s + 118 -1.178827 7 Li s 60 -1.088093 5 Li s + 119 0.960772 7 Li s 61 0.888750 5 Li s + 144 -0.813236 7 Li dyy 86 -0.745637 5 Li dyy + 141 -0.746971 7 Li dxx 146 -0.745017 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.331148D+00 + MO Center= -2.0D-02, -1.3D+00, -2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.174046 1 Li s 94 -3.170394 6 Li s + 1 -1.144294 1 Li s 89 1.146928 6 Li s + 2 0.926117 1 Li s 90 -0.929344 6 Li s + 27 -0.750013 1 Li dyy 115 0.745356 6 Li dyy + 117 0.731379 6 Li dzz 24 -0.727140 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.391788D+00 + MO Center= -1.9D-02, -1.3D+00, -2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.011944 1 Li s 94 3.023090 6 Li s + 1 -1.116970 1 Li s 89 -1.120051 6 Li s + 2 0.907520 1 Li s 90 0.910156 6 Li s + 24 -0.775519 1 Li dxx 29 -0.775105 1 Li dzz + 112 -0.777291 6 Li dxx 117 -0.777519 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.017188D+00 + MO Center= 4.7D-02, 1.8D+00, 5.4D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.798135 3 H s 148 -1.801433 8 H s + 47 1.040490 3 H px 154 1.042780 8 H px + 49 1.024890 3 H pz 156 1.027748 8 H pz + 149 -1.019414 8 H s 42 1.014104 3 H s + 44 -0.841618 3 H px 151 -0.842690 8 H px alpha - beta orbital overlaps @@ -22055,27 +34643,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 23 - overlap 0.847 0.972 0.812 0.863 0.968 0.978 0.870 0.781 0.837 0.823 + overlap 0.847 0.972 0.812 0.863 0.968 0.978 0.865 0.779 0.840 0.825 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 28 20 24 25 24 29 27 31 - overlap 0.660 0.723 0.983 0.966 0.531 0.625 0.747 0.867 0.671 0.927 + beta 22 21 28 20 27 25 24 29 26 31 + overlap 0.664 0.721 0.984 0.967 0.612 0.628 0.748 0.879 0.845 0.927 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 35 37 36 34 38 39 40 - overlap 0.829 0.932 0.961 0.807 0.882 0.757 0.907 0.762 0.767 0.936 + beta 30 32 33 35 36 37 34 38 39 40 + overlap 0.826 0.947 0.959 0.970 0.903 0.857 0.876 0.749 0.752 0.924 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 46 45 44 47 48 49 55 - overlap 0.936 0.911 0.972 0.950 0.869 0.938 0.941 0.856 0.978 0.843 + overlap 0.938 0.913 0.973 0.958 0.872 0.947 0.941 0.856 0.978 0.842 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 54 53 56 51 52 57 58 60 59 - overlap 0.919 0.989 0.983 0.821 0.795 0.939 0.956 0.955 0.937 0.917 + overlap 0.917 0.989 0.982 0.821 0.796 0.940 0.955 0.955 0.937 0.916 alpha 61 62 63 64 65 66 67 68 69 70 @@ -22085,7 +34673,7 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 71 69 73 75 76 74 78 79 80 77 - overlap 0.904 0.966 0.987 0.742 0.990 0.760 0.989 0.981 0.991 0.987 + overlap 0.904 0.966 0.987 0.742 0.990 0.761 0.989 0.980 0.990 0.987 alpha 81 82 83 84 85 86 87 88 89 90 @@ -22095,7 +34683,7 @@ task dft frequencies numerical alpha 91 92 93 94 95 96 97 98 99 100 beta 91 96 92 93 95 94 97 98 99 100 - overlap 0.975 0.829 0.885 0.984 0.969 0.968 0.983 0.927 0.998 0.993 + overlap 0.975 0.829 0.885 0.984 0.968 0.967 0.983 0.927 0.998 0.993 alpha 101 102 103 104 105 106 107 108 109 110 @@ -22105,7 +34693,7 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 118 116 115 119 117 120 - overlap 0.997 0.908 0.899 0.911 0.992 0.671 0.752 0.953 0.958 0.936 + overlap 0.997 0.908 0.899 0.911 0.992 0.672 0.752 0.953 0.958 0.936 alpha 121 122 123 124 125 126 127 128 129 130 @@ -22135,13 +34723,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00737864 y = -0.24147700 z = -0.00906376 + x = -0.00737434 y = -0.24147118 z = -0.00906036 moments of inertia (a.u.) ------------------ - 368.271885754105 -1.522223346384 78.990368610059 - -1.522223346384 410.217174989148 -0.684156971163 - 78.990368610059 -0.684156971163 365.742036321754 + 368.266030168231 -1.522284301017 78.989182184490 + -1.522284301017 410.210088994643 -0.684467243583 + 78.989182184490 -0.684467243583 365.735842894680 Multipole analysis of the density --------------------------------- @@ -22150,19 +34738,19 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.014640 0.025433 0.036964 -0.047757 - 1 0 1 0 0.506211 0.403153 1.791144 -1.688085 - 1 0 0 1 0.012312 0.029260 0.043522 -0.060470 + 1 1 0 0 0.014612 0.025369 0.036954 -0.047711 + 1 0 1 0 0.506226 0.403135 1.791114 -1.688023 + 1 0 0 1 0.012285 0.029204 0.043514 -0.060434 - 2 2 0 0 -4.701965 -55.319598 -41.808702 92.426336 - 2 1 1 0 0.267038 -0.257440 -0.580068 1.104546 - 2 1 0 1 -7.448280 12.783740 18.150320 -38.382339 - 2 0 2 0 -4.767398 -49.474714 -42.391429 87.098745 - 2 0 1 1 0.222671 -0.104885 -0.433425 0.760981 - 2 0 0 2 -4.469328 -55.737504 -42.391925 93.660101 + 2 2 0 0 -4.702118 -55.318768 -41.807978 92.424627 + 2 1 1 0 0.267002 -0.257472 -0.580054 1.104528 + 2 1 0 1 -7.448238 12.783489 18.150025 -38.381751 + 2 0 2 0 -4.767347 -49.473897 -42.390767 87.097317 + 2 0 1 1 0.222650 -0.104976 -0.433473 0.761099 + 2 0 0 2 -4.469493 -55.736780 -42.391255 93.658542 Line search: - step= 1.00 grad=-1.8D-03 hess= 2.4D-03 energy= -29.685688 mode=bracket + step= 1.00 grad=-1.8D-03 hess= 2.4D-03 energy= -29.685687 mode=bracket new step= 0.37 predicted energy= -29.686639 -------- @@ -22177,14 +34765,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13548690 -1.27147869 -1.12448288 - 2 h 1.0000 -1.14235326 -1.05317975 1.11337289 - 3 h 1.0000 -0.27133516 1.79086878 -0.25886567 - 4 h 1.0000 1.09831714 -1.04043172 -1.16322067 - 5 li 3.0000 1.61110932 0.94975185 -1.60952057 - 6 li 3.0000 1.08904825 -1.34387907 1.06441786 - 7 li 3.0000 -1.58798206 0.93105552 1.64106580 - 8 h 1.0000 0.36342916 1.74748519 0.36619272 + 1 li 3.0000 -1.13546587 -1.27145333 -1.12446464 + 2 h 1.0000 -1.14235062 -1.05317756 1.11336839 + 3 h 1.0000 -0.27133775 1.79084694 -0.25886811 + 4 h 1.0000 1.09831270 -1.04043193 -1.16321898 + 5 li 3.0000 1.61108376 0.94974619 -1.60949376 + 6 li 3.0000 1.08903100 -1.34384913 1.06440118 + 7 li 3.0000 -1.58795470 0.93105140 1.64104086 + 8 h 1.0000 0.36342798 1.74745953 0.36619452 Atomic Mass ----------- @@ -22193,13 +34781,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.7938470724 + Effective nuclear repulsion energy (a.u.) 18.7940962800 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0413401545 -1.4341294575 -0.0530637313 + -0.0413190654 -1.4339574279 -0.0530507131 NWChem DFT Module @@ -22233,9 +34821,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22259,7 +34847,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22271,1971 +34859,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 356.2 - Time prior to 1st pass: 356.2 + Time after variat. SCF: 25.3 + Time prior to 1st pass: 25.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6862105807 -4.85D+01 6.59D-04 6.21D-04 360.7 - 1.78D-04 5.38D-04 - d= 0,ls=0.0,diis 2 -29.6866146053 -4.04D-04 9.39D-04 3.16D-04 365.1 + d= 0,ls=0.0,diis 1 -29.6862101756 -4.85D+01 6.61D-04 6.22D-04 25.5 + 1.78D-04 5.39D-04 + d= 0,ls=0.0,diis 2 -29.6866145610 -4.04D-04 9.38D-04 3.16D-04 25.8 5.68D-05 3.63D-05 - d= 0,ls=0.0,diis 3 -29.6866746193 -6.00D-05 2.03D-04 2.67D-05 369.6 + d= 0,ls=0.0,diis 3 -29.6866746340 -6.01D-05 2.04D-04 2.67D-05 26.0 2.09D-05 1.53D-06 - d= 0,ls=0.0,diis 4 -29.6866795390 -4.92D-06 1.18D-04 3.54D-06 374.1 - 6.92D-06 6.33D-07 - d= 0,ls=0.0,diis 5 -29.6866809616 -1.42D-06 3.91D-05 1.68D-07 378.7 - 3.75D-06 8.92D-08 - d= 0,ls=0.0,diis 6 -29.6866811062 -1.45D-07 1.85D-05 6.02D-08 383.1 - 1.69D-06 3.82D-08 - d= 0,ls=0.0,diis 7 -29.6866812091 -1.03D-07 4.88D-06 3.61D-09 387.6 - 5.56D-07 1.23D-09 + d= 0,ls=0.0,diis 4 -29.6866795597 -4.93D-06 1.18D-04 3.54D-06 26.3 + 6.92D-06 6.32D-07 + d= 0,ls=0.0,diis 5 -29.6866809827 -1.42D-06 3.88D-05 1.68D-07 26.5 + 3.74D-06 8.86D-08 + d= 0,ls=0.0,diis 6 -29.6866811252 -1.42D-07 1.84D-05 5.98D-08 26.7 + 1.69D-06 3.80D-08 + d= 0,ls=0.0,diis 7 -29.6866812273 -1.02D-07 4.62D-06 3.61D-09 27.0 + 5.48D-07 1.24D-09 - Total DFT energy = -29.686681209052 - One electron energy = -76.179379796903 - Coulomb energy = 33.520388918126 - Exchange-Corr. energy = -5.821537402654 - Nuclear repulsion energy = 18.793847072378 + Total DFT energy = -29.686681227348 + One electron energy = -76.179862576930 + Coulomb energy = 33.520626455823 + Exchange-Corr. energy = -5.821541386272 + Nuclear repulsion energy = 18.794096280032 - Numeric. integr. density = 14.999998762519 + Numeric. integr. density = 14.999998760148 - Total iterative time = 31.4s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.792481D+00 + Vector 1 Occ=1.000000D+00 E=-1.792480D+00 MO Center= 1.6D+00, 9.5D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587517 5 Li s 61 0.433733 5 Li s + 65 0.106465 5 Li s 83 -0.042168 5 Li dxx + 86 -0.042282 5 Li dyy 88 -0.042244 5 Li dzz + 73 -0.027902 5 Li s 131 0.026910 7 Li s Vector 2 Occ=1.000000D+00 E=-1.792327D+00 MO Center= -1.6D+00, 9.3D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587511 7 Li s 119 0.433757 7 Li s + 123 0.106367 7 Li s 141 -0.042056 7 Li dxx + 144 -0.042225 7 Li dyy 146 -0.042144 7 Li dzz + 131 -0.029139 7 Li s 73 0.028194 5 Li s Vector 3 Occ=1.000000D+00 E=-1.763195D+00 MO Center= -9.3D-01, -1.3D+00, -9.3D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.560539 1 Li s 2 0.411455 1 Li s - 89 0.177355 6 Li s + 1 0.560487 1 Li s 2 0.411418 1 Li s + 89 0.177516 6 Li s 90 0.131124 6 Li s + 6 0.110267 1 Li s 24 -0.045216 1 Li dxx + 29 -0.045172 1 Li dzz 27 -0.044605 1 Li dyy + 94 0.035398 6 Li s 14 -0.027919 1 Li s Vector 4 Occ=1.000000D+00 E=-1.762981D+00 - MO Center= 8.9D-01, -1.3D+00, 8.7D-01, r^2= 9.5D-01 + MO Center= 8.9D-01, -1.3D+00, 8.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.560659 6 Li s 90 0.410895 6 Li s - 1 -0.177692 1 Li s + 89 0.560608 6 Li s 90 0.410857 6 Li s + 1 -0.177853 1 Li s 2 -0.129536 1 Li s + 94 0.110131 6 Li s 112 -0.047488 6 Li dxx + 117 -0.047350 6 Li dzz 115 -0.045230 6 Li dyy + 6 -0.034361 1 Li s 98 0.027749 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.329096D-01 + Vector 5 Occ=1.000000D+00 E=-4.329128D-01 MO Center= 4.4D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242324 3 H s 148 0.241798 8 H s - 40 0.168004 3 H s 147 0.168056 8 H s - 149 0.164491 8 H s 42 0.163101 3 H s + 41 0.242325 3 H s 148 0.241798 8 H s + 40 0.168003 3 H s 147 0.168055 8 H s + 149 0.164488 8 H s 42 0.163098 3 H s + 65 0.083489 5 Li s 123 0.083351 7 Li s + 69 0.055436 5 Li s 127 0.055456 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.820921D-01 + Vector 6 Occ=1.000000D+00 E=-2.820944D-01 MO Center= -1.6D-02, -8.7D-01, -2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.214496 4 H s 6 0.213055 1 Li s - 32 0.213747 2 H s 94 0.212284 6 Li s - 31 0.167814 2 H s 51 0.168396 4 H s + 52 0.214494 4 H s 6 0.213053 1 Li s + 32 0.213744 2 H s 94 0.212283 6 Li s + 31 0.167814 2 H s 51 0.168397 4 H s + 65 0.115743 5 Li s 123 0.115485 7 Li s + 30 0.110583 2 H s 50 0.110932 4 H s - Vector 7 Occ=1.000000D+00 E=-2.531165D-01 + Vector 7 Occ=1.000000D+00 E=-2.531189D-01 MO Center= -2.2D-02, -8.9D-01, -1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248125 2 H s 52 -0.247544 4 H s - 31 0.188269 2 H s 51 -0.187802 4 H s - 65 -0.171164 5 Li s 123 0.171549 7 Li s + 32 0.248127 2 H s 52 -0.247544 4 H s + 31 0.188270 2 H s 51 -0.187802 4 H s + 65 -0.171162 5 Li s 123 0.171548 7 Li s + 30 0.122013 2 H s 50 -0.121693 4 H s + 97 0.068327 6 Li pz 9 0.067962 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.722704D-01 + Vector 8 Occ=1.000000D+00 E=-1.722725D-01 MO Center= 7.2D-03, 6.9D-01, 8.8D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.604218 1 Li s 102 -0.601512 6 Li s - 150 -0.548998 8 H s 43 0.542122 3 H s - 10 0.359667 1 Li s 98 -0.357834 6 Li s - 149 -0.248523 8 H s 42 0.247167 3 H s - 94 -0.161064 6 Li s 6 0.159274 1 Li s + 14 0.603449 1 Li s 102 -0.600800 6 Li s + 150 -0.548984 8 H s 43 0.542114 3 H s + 10 0.359652 1 Li s 98 -0.357813 6 Li s + 149 -0.248531 8 H s 42 0.247176 3 H s + 94 -0.161058 6 Li s 6 0.159267 1 Li s Vector 9 Occ=0.000000D+00 E=-1.473856D-01 MO Center= 1.1D-01, 1.5D+00, -8.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.354586 1 Li s 98 0.325501 6 Li s - 65 0.191758 5 Li s 123 0.184053 7 Li s - 71 0.156719 5 Li py 129 0.150725 7 Li py + 10 0.354689 1 Li s 98 0.325591 6 Li s + 65 0.191780 5 Li s 123 0.184071 7 Li s + 71 0.156809 5 Li py 129 0.150808 7 Li py + 12 0.142491 1 Li py 100 0.136669 6 Li py + 70 0.127128 5 Li px 69 0.126477 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.446526D-01 + Vector 10 Occ=0.000000D+00 E=-1.446523D-01 MO Center= -2.7D-02, 1.9D+00, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.361977 7 Li s 69 0.358043 5 Li s - 73 0.299478 5 Li s 131 -0.298377 7 Li s - 123 -0.249373 7 Li s 65 0.244389 5 Li s - 129 -0.177220 7 Li py 71 0.173200 5 Li py + 127 -0.361781 7 Li s 69 0.357861 5 Li s + 73 0.302660 5 Li s 131 -0.301641 7 Li s + 123 -0.249388 7 Li s 65 0.244401 5 Li s + 129 -0.177310 7 Li py 71 0.173286 5 Li py + 125 -0.125046 7 Li py 67 0.123202 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.210949D-01 + Vector 11 Occ=0.000000D+00 E=-1.210940D-01 MO Center= -5.6D-02, -3.4D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.071112 1 Li s 102 1.075830 6 Li s - 73 -1.000968 5 Li s 131 -1.003892 7 Li s - 98 0.592226 6 Li s 33 -0.583448 2 H s - 53 -0.584619 4 H s 10 0.562385 1 Li s - 16 0.210703 1 Li py 104 0.210788 6 Li py + 14 1.074649 1 Li s 102 1.079431 6 Li s + 73 -1.004433 5 Li s 131 -1.007375 7 Li s + 98 0.591772 6 Li s 33 -0.583302 2 H s + 53 -0.584472 4 H s 10 0.561893 1 Li s + 16 0.211374 1 Li py 104 0.211558 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.139108D-01 - MO Center= 4.5D-04, 3.6D-01, 3.4D-03, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.139102D-01 + MO Center= 4.6D-04, 3.6D-01, 3.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.231201 5 Li px 128 -0.227503 7 Li px - 130 -0.226765 7 Li pz 72 0.223862 5 Li pz - 66 0.200385 5 Li px 124 -0.198951 7 Li px - 68 0.195748 5 Li pz 126 -0.196490 7 Li pz + 70 0.231313 5 Li px 128 -0.227622 7 Li px + 130 -0.226873 7 Li pz 72 0.223978 5 Li pz + 66 0.200369 5 Li px 124 -0.198936 7 Li px + 68 0.195730 5 Li pz 126 -0.196472 7 Li pz + 97 -0.119597 6 Li pz 9 0.117300 1 Li pz - Vector 13 Occ=0.000000D+00 E=-1.130195D-01 + Vector 13 Occ=0.000000D+00 E=-1.130183D-01 MO Center= -5.1D-02, -2.5D+00, -6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.406927 1 Li py 100 0.405049 6 Li py - 102 -0.350673 6 Li s 14 -0.347605 1 Li s - 43 -0.205993 3 H s 150 -0.182218 8 H s - 73 0.176152 5 Li s 131 0.175063 7 Li s + 12 0.407261 1 Li py 100 0.405382 6 Li py + 102 -0.355449 6 Li s 14 -0.352497 1 Li s + 43 -0.205961 3 H s 150 -0.182175 8 H s + 73 0.181016 5 Li s 131 0.180024 7 Li s + 8 0.115302 1 Li py 96 0.113787 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.090065D-01 + Vector 14 Occ=0.000000D+00 E=-1.090050D-01 MO Center= 1.5D-02, -1.1D+00, 5.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.879348 6 Li s 14 1.851116 1 Li s - 150 1.036213 8 H s 43 -1.013997 3 H s - 149 0.343607 8 H s 42 -0.335346 3 H s - 98 -0.334832 6 Li s 10 0.324767 1 Li s - 94 -0.257108 6 Li s 6 0.255148 1 Li s + 102 -1.892639 6 Li s 14 1.864121 1 Li s + 150 1.036153 8 H s 43 -1.013886 3 H s + 149 0.343642 8 H s 42 -0.335389 3 H s + 98 -0.334699 6 Li s 10 0.324738 1 Li s + 94 -0.257139 6 Li s 6 0.255173 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.356409D-02 + Vector 15 Occ=0.000000D+00 E=-9.354865D-02 MO Center= 8.1D-02, 2.3D+00, 4.6D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.017452 7 Li s 73 -1.999613 5 Li s - 14 1.950958 1 Li s 102 1.909703 6 Li s - 53 -0.582225 4 H s 33 -0.576886 2 H s - 71 -0.450756 5 Li py 129 -0.450527 7 Li py - 72 -0.433580 5 Li pz 128 -0.420024 7 Li px + 131 -2.023248 7 Li s 73 -2.005364 5 Li s + 14 1.954866 1 Li s 102 1.917638 6 Li s + 53 -0.583628 4 H s 33 -0.578265 2 H s + 71 -0.451936 5 Li py 129 -0.451708 7 Li py + 72 -0.435064 5 Li pz 128 -0.421452 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.064707D-02 - MO Center= -3.7D-02, -4.7D-01, 3.2D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.063601D-02 + MO Center= -3.7D-02, -4.7D-01, 3.3D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.724232 5 Li s 131 -1.696671 7 Li s - 69 -0.893659 5 Li s 127 0.894973 7 Li s - 72 -0.500267 5 Li pz 128 0.495854 7 Li px - 130 -0.493303 7 Li pz 70 0.482315 5 Li px - 75 -0.395752 5 Li py 133 0.390774 7 Li py + 73 1.755060 5 Li s 131 -1.727579 7 Li s + 69 -0.895315 5 Li s 127 0.896679 7 Li s + 72 -0.500636 5 Li pz 128 0.496245 7 Li px + 130 -0.493677 7 Li pz 70 0.482641 5 Li px + 75 -0.397541 5 Li py 133 0.392493 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.983839D-02 - MO Center= 3.7D-02, 1.8D+00, 4.3D-02, r^2= 4.5D+01 + Vector 17 Occ=0.000000D+00 E=-7.981453D-02 + MO Center= 3.9D-02, 1.8D+00, 4.5D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.738140 6 Li s 14 5.661582 1 Li s - 98 1.951354 6 Li s 10 -1.907439 1 Li s - 15 0.807261 1 Li px 17 0.799026 1 Li pz - 103 0.786050 6 Li px 104 -0.787687 6 Li py - 105 0.768710 6 Li pz 16 0.710622 1 Li py + 102 -5.828231 6 Li s 14 5.747194 1 Li s + 98 1.953409 6 Li s 10 -1.908913 1 Li s + 15 0.815956 1 Li px 17 0.807686 1 Li pz + 104 -0.799490 6 Li py 103 0.794530 6 Li px + 105 0.777042 6 Li pz 16 0.721196 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.484278D-02 - MO Center= 8.8D-03, 1.1D+00, 7.1D-03, r^2= 4.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.480767D-02 + MO Center= 6.7D-03, 1.1D+00, 4.9D-03, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.530258 5 Li s 131 2.514481 7 Li s - 14 -1.749550 1 Li s 102 -1.488885 6 Li s - 10 -1.188865 1 Li s 98 -1.179654 6 Li s - 69 -0.722416 5 Li s 127 -0.725388 7 Li s - 33 0.612343 2 H s 53 0.610185 4 H s + 73 2.555288 5 Li s 131 2.539346 7 Li s + 14 -1.765315 1 Li s 102 -1.520302 6 Li s + 10 -1.192904 1 Li s 98 -1.181828 6 Li s + 69 -0.731596 5 Li s 127 -0.734656 7 Li s + 33 0.616023 2 H s 53 0.613805 4 H s - Vector 19 Occ=0.000000D+00 E=-7.173812D-02 - MO Center= 2.3D-02, -4.2D-01, 3.2D-03, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.168402D-02 + MO Center= 2.3D-02, -4.4D-01, 3.4D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.060072 2 H s 53 -1.061127 4 H s - 73 0.986821 5 Li s 131 -0.968420 7 Li s - 69 0.941850 5 Li s 127 -0.929629 7 Li s - 130 0.736819 7 Li pz 70 -0.729657 5 Li px - 72 0.717660 5 Li pz 128 -0.702218 7 Li px + 33 1.067121 2 H s 53 -1.068278 4 H s + 69 0.943967 5 Li s 73 0.944592 5 Li s + 127 -0.931535 7 Li s 131 -0.926640 7 Li s + 130 0.740465 7 Li pz 70 -0.733264 5 Li px + 72 0.721244 5 Li pz 128 -0.705674 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.577418D-02 - MO Center= 1.6D-02, 2.9D+00, 1.8D-02, r^2= 4.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.567290D-02 + MO Center= 1.9D-02, 2.9D+00, 2.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.138961 7 Li s 73 3.086121 5 Li s - 69 -1.398071 5 Li s 127 1.388844 7 Li s - 71 0.952895 5 Li py 129 -0.945995 7 Li py - 134 0.812064 7 Li pz 74 -0.793830 5 Li px - 76 0.797654 5 Li pz 132 -0.792443 7 Li px + 131 -3.336760 7 Li s 73 3.283406 5 Li s + 69 -1.424738 5 Li s 127 1.415018 7 Li s + 71 0.967390 5 Li py 129 -0.960234 7 Li py + 134 0.840177 7 Li pz 76 0.827546 5 Li pz + 74 -0.821263 5 Li px 132 -0.822182 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.469340D-02 - MO Center= -6.3D-02, -2.7D+00, -7.6D-02, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.463535D-02 + MO Center= -6.3D-02, -2.7D+00, -7.5D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.178091 6 Li s 14 3.997819 1 Li s - 43 2.364902 3 H s 150 -2.373792 8 H s - 12 -0.917322 1 Li py 100 0.908206 6 Li py - 10 -0.879877 1 Li s 16 -0.810533 1 Li py - 104 0.783134 6 Li py 98 0.740917 6 Li s + 102 -4.365705 6 Li s 14 4.208764 1 Li s + 43 2.376459 3 H s 150 -2.385788 8 H s + 12 -0.922132 1 Li py 100 0.913776 6 Li py + 10 -0.873752 1 Li s 16 -0.789454 1 Li py + 104 0.762610 6 Li py 98 0.738327 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.287179D-02 - MO Center= -8.0D-02, -1.9D+00, -7.7D-02, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.277428D-02 + MO Center= -8.2D-02, -1.9D+00, -7.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.305433 5 Li s 131 -5.285719 7 Li s - 14 4.855897 1 Li s 102 4.740555 6 Li s - 69 -1.452957 5 Li s 127 -1.460161 7 Li s - 10 1.218317 1 Li s 98 1.202338 6 Li s - 16 1.141107 1 Li py 33 1.125347 2 H s + 73 -5.138360 5 Li s 131 -5.116357 7 Li s + 14 4.692460 1 Li s 102 4.567676 6 Li s + 127 -1.475724 7 Li s 69 -1.468199 5 Li s + 10 1.213002 1 Li s 98 1.196451 6 Li s + 33 1.146977 2 H s 53 1.142759 4 H s - Vector 23 Occ=0.000000D+00 E=-6.164351D-02 - MO Center= 2.9D-02, 9.8D-01, 3.0D-02, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.152610D-02 + MO Center= 2.6D-02, 9.4D-01, 2.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.922662 7 Li px 74 0.914646 5 Li px - 76 0.911213 5 Li pz 134 -0.895010 7 Li pz - 13 -0.213331 1 Li pz 11 0.207336 1 Li px - 101 0.207651 6 Li pz 99 -0.204966 6 Li px - 124 0.169880 7 Li px 66 -0.166997 5 Li px + 74 0.896190 5 Li px 132 -0.900309 7 Li px + 76 0.889002 5 Li pz 134 -0.876820 7 Li pz + 13 -0.207010 1 Li pz 11 0.201115 1 Li px + 101 0.201716 6 Li pz 99 -0.199233 6 Li px + 124 0.171267 7 Li px 66 -0.168436 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.028487D-02 - MO Center= -5.3D-02, -1.5D+00, -1.0D-01, r^2= 4.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.021592D-02 + MO Center= -5.3D-02, -1.5D+00, -1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.059637 1 Li pz 103 -1.998589 6 Li px - 15 1.988166 1 Li px 105 1.993028 6 Li pz - 74 1.161020 5 Li px 76 1.130198 5 Li pz - 132 -1.105967 7 Li px 134 -1.105997 7 Li pz - 13 -0.817948 1 Li pz 11 0.788942 1 Li px + 17 -2.040254 1 Li pz 15 1.970605 1 Li px + 103 -1.978728 6 Li px 105 1.973269 6 Li pz + 74 1.159756 5 Li px 76 1.124848 5 Li pz + 132 -1.100763 7 Li px 134 -1.104093 7 Li pz + 13 -0.825332 1 Li pz 11 0.796285 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.992376D-02 - MO Center= -9.7D-01, 3.7D-02, -9.1D-01, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.985188D-02 + MO Center= -7.7D-01, 3.9D-02, -7.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.241382 1 Li py 104 -2.057832 6 Li py - 150 -1.810419 8 H s 43 1.672125 3 H s - 15 -1.170092 1 Li px 14 1.145393 1 Li s - 132 1.096912 7 Li px 17 -1.060937 1 Li pz - 105 -1.041214 6 Li pz 76 1.031922 5 Li pz + 16 2.241368 1 Li py 104 -2.078936 6 Li py + 150 -1.845425 8 H s 43 1.718349 3 H s + 14 1.222752 1 Li s 15 -1.124989 1 Li px + 132 1.092648 7 Li px 105 -1.045436 6 Li pz + 134 1.032426 7 Li pz 76 1.027239 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.953463D-02 - MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.939441D-02 + MO Center= 7.8D-01, -1.4D+00, 7.6D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.191999 6 Li s 14 3.905393 1 Li s - 73 -3.922146 5 Li s 131 -3.921911 7 Li s - 98 -1.349856 6 Li s 10 -1.156556 1 Li s - 104 1.023973 6 Li py 69 0.882156 5 Li s - 127 0.885649 7 Li s 43 -0.766400 3 H s + 102 4.714732 6 Li s 14 4.422118 1 Li s + 73 -4.426723 5 Li s 131 -4.426915 7 Li s + 98 -1.303580 6 Li s 10 -1.151843 1 Li s + 104 0.999287 6 Li py 69 0.887247 5 Li s + 127 0.890735 7 Li s 43 -0.704315 3 H s - Vector 27 Occ=0.000000D+00 E=-5.839311D-02 - MO Center= -2.2D-02, 1.6D-01, 4.7D-03, r^2= 4.6D+01 + Vector 27 Occ=0.000000D+00 E=-5.815646D-02 + MO Center= -7.7D-03, 3.3D-01, 2.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.672414 1 Li s 102 5.446508 6 Li s - 73 -5.413403 5 Li s 131 -5.370249 7 Li s - 98 1.888503 6 Li s 10 1.819842 1 Li s - 75 1.450566 5 Li py 133 1.439557 7 Li py - 134 1.163627 7 Li pz 74 1.143175 5 Li px + 14 5.462524 1 Li s 73 -5.185277 5 Li s + 102 5.191449 6 Li s 131 -5.137749 7 Li s + 98 1.979501 6 Li s 10 1.916551 1 Li s + 75 1.397424 5 Li py 133 1.386313 7 Li py + 134 1.123954 7 Li pz 74 1.105157 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.003112D-02 - MO Center= 3.3D-02, -6.7D-01, 4.4D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.989370D-02 + MO Center= 3.2D-02, -6.8D-01, 4.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.151347 5 Li s 131 -14.086971 7 Li s - 69 2.979100 5 Li s 127 -2.970744 7 Li s - 105 2.010373 6 Li pz 75 -1.992648 5 Li py - 103 -1.974070 6 Li px 133 1.976936 7 Li py - 17 1.896726 1 Li pz 15 -1.880207 1 Li px + 73 14.388445 5 Li s 131 -14.321034 7 Li s + 69 2.980573 5 Li s 127 -2.972040 7 Li s + 75 -2.012609 5 Li py 105 2.020384 6 Li pz + 133 1.995492 7 Li py 103 -1.982662 6 Li px + 17 1.908257 1 Li pz 15 -1.890622 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.835882D-02 - MO Center= -1.5D-02, -6.0D-01, -3.7D-02, r^2= 4.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.817860D-02 + MO Center= -1.5D-02, -5.9D-01, -3.7D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.903580 1 Li s 102 12.853013 6 Li s - 131 -12.521269 7 Li s 73 -12.301676 5 Li s - 104 3.281263 6 Li py 16 3.261262 1 Li py - 53 -2.357189 4 H s 98 2.347742 6 Li s - 33 -2.330795 2 H s 10 2.288750 1 Li s + 14 12.638253 1 Li s 102 12.541164 6 Li s + 131 -12.238717 7 Li s 73 -12.020688 5 Li s + 16 3.204517 1 Li py 104 3.220184 6 Li py + 98 2.390556 6 Li s 53 -2.369810 4 H s + 10 2.332394 1 Li s 33 -2.343297 2 H s - Vector 30 Occ=0.000000D+00 E=-4.428347D-02 - MO Center= 1.8D-01, 6.2D-01, 9.4D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.395094D-02 + MO Center= 2.0D-01, 6.3D-01, 1.2D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.866004 6 Li s 131 -13.491820 7 Li s - 14 13.402802 1 Li s 73 -13.382833 5 Li s - 75 2.978523 5 Li py 133 2.956366 7 Li py - 104 2.598274 6 Li py 16 2.466208 1 Li py - 53 -1.413871 4 H s 33 -1.406189 2 H s + 102 13.552996 6 Li s 14 13.214476 1 Li s + 131 -13.239595 7 Li s 73 -13.138747 5 Li s + 75 2.929269 5 Li py 133 2.907220 7 Li py + 104 2.547207 6 Li py 16 2.427999 1 Li py + 53 -1.444250 4 H s 33 -1.436046 2 H s - Vector 31 Occ=0.000000D+00 E=-4.353752D-02 - MO Center= -1.1D-01, -7.7D-02, -1.1D-01, r^2= 5.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.331912D-02 + MO Center= -1.3D-01, -3.8D-02, -1.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.289504 1 Li s 150 -3.472709 8 H s - 43 3.332152 3 H s 102 -2.965920 6 Li s - 15 1.713028 1 Li px 17 1.692335 1 Li pz - 103 1.500906 6 Li px 105 1.470065 6 Li pz - 73 -1.146915 5 Li s 131 -1.125012 7 Li s + 14 4.564413 1 Li s 150 -3.459163 8 H s + 43 3.311146 3 H s 102 -1.903054 6 Li s + 15 1.593912 1 Li px 17 1.575566 1 Li pz + 103 1.353682 6 Li px 105 1.326490 6 Li pz + 73 -1.307995 5 Li s 131 -1.296997 7 Li s - Vector 32 Occ=0.000000D+00 E=-4.235594D-02 - MO Center= -6.1D-02, -7.8D-01, 2.0D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-4.188899D-02 + MO Center= -6.1D-02, -8.2D-01, 1.8D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.065415 5 Li s 131 -11.929150 7 Li s - 76 2.843416 5 Li pz 134 2.851115 7 Li pz - 74 -2.818955 5 Li px 132 -2.791880 7 Li px - 33 0.885352 2 H s 53 -0.870825 4 H s - 15 -0.768702 1 Li px 17 0.771746 1 Li pz + 73 11.211423 5 Li s 131 -11.082445 7 Li s + 76 2.686271 5 Li pz 134 2.689254 7 Li pz + 74 -2.659157 5 Li px 132 -2.637046 7 Li px + 33 0.924974 2 H s 53 -0.910915 4 H s + 15 -0.700141 1 Li px 17 0.701245 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.404364D-02 - MO Center= 3.9D-02, 1.8D-01, 3.5D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.342787D-02 + MO Center= 4.1D-02, 1.6D-01, 3.7D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.338370 6 Li s 14 45.827459 1 Li s - 15 6.276612 1 Li px 17 6.194746 1 Li pz - 103 6.175214 6 Li px 105 6.058186 6 Li pz - 104 -5.246854 6 Li py 16 4.736764 1 Li py - 132 2.708045 7 Li px 76 2.670459 5 Li pz + 102 -44.586837 6 Li s 14 44.108690 1 Li s + 15 6.044571 1 Li px 17 5.964167 1 Li pz + 103 5.944439 6 Li px 105 5.832293 6 Li pz + 104 -5.086909 6 Li py 16 4.597926 1 Li py + 132 2.627499 7 Li px 74 2.584128 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.824415D-02 - MO Center= 1.3D-01, 3.3D+00, 3.0D-02, r^2= 9.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.757689D-02 + MO Center= 3.5D-02, -2.1D-01, 7.7D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.442660 5 Li s 131 -30.249938 7 Li s - 75 -5.990962 5 Li py 133 5.895225 7 Li py - 134 4.849837 7 Li pz 74 -4.793006 5 Li px - 76 4.528185 5 Li pz 132 -4.443275 7 Li px - 17 3.702219 1 Li pz 15 -3.630064 1 Li px + 17 4.149612 1 Li pz 103 3.891489 6 Li px + 15 -3.652015 1 Li px 105 -3.498331 6 Li pz + 74 -2.971289 5 Li px 134 2.827740 7 Li pz + 76 -2.522495 5 Li pz 132 2.494317 7 Li px + 73 1.158290 5 Li s 131 -1.084489 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.789032D-02 - MO Center= -1.1D-02, -2.2D-01, 2.6D-02, r^2= 7.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.743497D-02 + MO Center= -3.6D-02, -1.8D+00, -7.9D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.046271 6 Li px 17 3.891131 1 Li pz - 105 -3.756266 6 Li pz 15 -3.496466 1 Li px - 76 -2.761325 5 Li pz 132 2.760207 7 Li px - 74 -2.695522 5 Li px 134 2.572083 7 Li pz - 99 -0.889624 6 Li px 101 0.873303 6 Li pz + 102 -20.708370 6 Li s 14 19.689733 1 Li s + 105 5.127366 6 Li pz 15 5.027709 1 Li px + 103 4.865241 6 Li px 17 4.612904 1 Li pz + 16 -3.424866 1 Li py 104 2.932495 6 Li py + 134 -1.426528 7 Li pz 12 1.326766 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.770393D-02 - MO Center= -4.5D-02, -1.8D+00, -7.9D-02, r^2= 6.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.712035D-02 + MO Center= 7.9D-02, 3.2D+00, -1.6D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.777913 6 Li s 14 20.108172 1 Li s - 105 5.195795 6 Li pz 15 5.069928 1 Li px - 103 5.031716 6 Li px 17 4.720535 1 Li pz - 16 -3.414065 1 Li py 104 2.802858 6 Li py - 134 -1.437744 7 Li pz 12 1.365251 1 Li py + 73 30.181139 5 Li s 131 -29.997474 7 Li s + 75 -6.086325 5 Li py 133 5.993471 7 Li py + 134 4.544172 7 Li pz 76 4.512333 5 Li pz + 74 -4.477481 5 Li px 132 -4.425860 7 Li px + 105 3.862707 6 Li pz 103 -3.808625 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.651254D-02 - MO Center= 7.8D-02, 3.3D+00, 5.3D-02, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.565856D-02 + MO Center= 2.8D-01, -1.4D+00, -4.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.461990 1 Li s 131 -14.011535 7 Li s - 73 -13.679073 5 Li s 102 13.420159 6 Li s - 127 3.521734 7 Li s 69 3.378404 5 Li s - 133 3.160363 7 Li py 75 3.003345 5 Li py - 76 -2.846071 5 Li pz 132 -2.756908 7 Li px + 73 6.943248 5 Li s 131 -4.039097 7 Li s + 76 2.957898 5 Li pz 74 -2.773785 5 Li px + 132 -2.333495 7 Li px 127 -2.263370 7 Li s + 134 2.242016 7 Li pz 69 1.591126 5 Li s + 14 -1.460737 1 Li s 17 -1.463247 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.605028D-02 - MO Center= -1.5D-01, -1.6D+00, -2.9D-03, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.550695D-02 + MO Center= -3.6D-01, 3.3D+00, 4.7D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.229969 7 Li s 73 -2.582059 5 Li s - 132 2.310879 7 Li px 76 -2.208387 5 Li pz - 134 -2.193471 7 Li pz 69 -2.130133 5 Li s - 74 2.025775 5 Li px 127 1.904027 7 Li s - 15 -1.663674 1 Li px 17 1.649138 1 Li pz + 131 -14.127097 7 Li s 102 13.515154 6 Li s + 14 13.281300 1 Li s 73 -12.485274 5 Li s + 69 3.591440 5 Li s 127 3.223822 7 Li s + 75 3.076462 5 Li py 132 -3.008924 7 Li px + 134 3.002315 7 Li pz 133 2.935144 7 Li py - Vector 39 Occ=0.000000D+00 E=-2.322195D-02 - MO Center= -1.1D-01, -2.5D+00, -1.2D-01, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.267392D-02 + MO Center= -1.2D-01, -2.4D+00, -1.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.624621 1 Li s 73 -21.556947 5 Li s - 131 -21.580957 7 Li s 102 20.870629 6 Li s - 104 4.932334 6 Li py 16 4.854825 1 Li py - 15 3.424155 1 Li px 17 3.384228 1 Li pz - 33 3.172610 2 H s 53 3.178055 4 H s + 14 23.336261 1 Li s 73 -22.190817 5 Li s + 131 -22.235979 7 Li s 102 21.457508 6 Li s + 104 5.040497 6 Li py 16 4.966295 1 Li py + 15 3.484718 1 Li px 17 3.445813 1 Li pz + 75 3.240962 5 Li py 133 3.202208 7 Li py - Vector 40 Occ=0.000000D+00 E=-1.915332D-02 - MO Center= 2.9D-04, -6.8D-01, -3.5D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.886372D-02 + MO Center= 4.8D-03, -7.3D-01, 6.7D-04, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 63.045030 1 Li s 102 -63.018905 6 Li s - 10 10.451093 1 Li s 98 -10.423840 6 Li s - 15 8.973812 1 Li px 17 8.851870 1 Li pz - 103 8.846347 6 Li px 105 8.678927 6 Li pz - 104 -5.365759 6 Li py 16 4.741277 1 Li py + 14 64.273027 1 Li s 102 -64.313846 6 Li s + 10 10.459975 1 Li s 98 -10.433410 6 Li s + 15 9.162177 1 Li px 17 9.038916 1 Li pz + 103 9.041947 6 Li px 105 8.871764 6 Li pz + 104 -5.469045 6 Li py 16 4.817411 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.627534D-02 - MO Center= -2.6D-02, -2.9D+00, -4.9D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.604021D-02 + MO Center= -2.7D-02, -3.0D+00, -5.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.556196 6 Li s 73 -10.222540 5 Li s - 131 -10.234855 7 Li s 14 9.754890 1 Li s - 69 -5.267850 5 Li s 127 -5.275728 7 Li s - 98 4.162022 6 Li s 10 3.672804 1 Li s - 100 3.135359 6 Li py 12 2.971966 1 Li py + 102 11.185819 6 Li s 73 -9.849416 5 Li s + 131 -9.867970 7 Li s 14 9.379810 1 Li s + 69 -5.230229 5 Li s 127 -5.238325 7 Li s + 98 4.187183 6 Li s 10 3.703016 1 Li s + 100 3.127487 6 Li py 12 2.963652 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.193341D-03 - MO Center= 8.5D-02, 7.7D-01, 4.2D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 2.329721D-03 + MO Center= 8.5D-02, 7.6D-01, 4.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.034490 5 Li s 131 2.876131 7 Li s - 14 -2.340515 1 Li s 102 -2.184890 6 Li s - 98 -2.096313 6 Li s 10 -1.862412 1 Li s - 43 -1.763737 3 H s 150 -1.719018 8 H s - 70 -1.078401 5 Li px 72 1.074826 5 Li pz + 73 2.876236 5 Li s 131 2.722736 7 Li s + 14 -2.196763 1 Li s 98 -2.095669 6 Li s + 102 -2.006922 6 Li s 10 -1.871757 1 Li s + 43 -1.785674 3 H s 150 -1.738269 8 H s + 70 -1.084561 5 Li px 72 1.081136 5 Li pz - Vector 43 Occ=0.000000D+00 E= 2.905643D-03 - MO Center= -1.0D-02, -3.2D-02, -1.1D-02, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.995679D-03 + MO Center= -1.0D-02, -3.0D-02, -1.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.905273 7 Li px 72 0.890695 5 Li pz - 70 0.734117 5 Li px 130 -0.717906 7 Li pz - 11 -0.705526 1 Li px 13 0.706104 1 Li pz - 101 -0.682079 6 Li pz 105 0.678857 6 Li pz - 99 0.662471 6 Li px 103 -0.661997 6 Li px + 128 -0.898356 7 Li px 72 0.883917 5 Li pz + 70 0.740547 5 Li px 130 -0.724711 7 Li pz + 11 -0.703820 1 Li px 13 0.704356 1 Li pz + 101 -0.684302 6 Li pz 105 0.670581 6 Li pz + 99 0.664690 6 Li px 103 -0.653896 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.973850D-03 - MO Center= -2.0D-01, 7.5D-01, 2.7D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.152185D-03 + MO Center= -2.2D-01, 7.1D-01, 2.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.234021 7 Li s 73 8.583608 5 Li s - 69 2.972595 5 Li s 127 -2.816060 7 Li s - 133 2.508895 7 Li py 130 2.350417 7 Li pz - 75 -2.279382 5 Li py 128 -2.249588 7 Li px - 70 -2.216149 5 Li px 72 2.176267 5 Li pz + 131 -9.638200 7 Li s 73 8.889592 5 Li s + 69 2.889987 5 Li s 127 -2.705277 7 Li s + 133 2.545715 7 Li py 130 2.346122 7 Li pz + 75 -2.278852 5 Li py 128 -2.250909 7 Li px + 70 -2.200646 5 Li px 72 2.163822 5 Li pz - Vector 45 Occ=0.000000D+00 E= 5.273096D-03 - MO Center= 1.6D-01, 7.1D-01, -2.8D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 5.410263D-03 + MO Center= 1.9D-01, 7.2D-01, -3.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.159639 5 Li s 14 -3.591340 1 Li s - 131 3.006971 7 Li s 150 -2.822134 8 H s - 102 -2.711139 6 Li s 43 -2.583884 3 H s - 53 2.257264 4 H s 33 2.118920 2 H s - 129 1.975150 7 Li py 71 1.949204 5 Li py + 73 4.391076 5 Li s 14 -3.708665 1 Li s + 131 2.938169 7 Li s 150 -2.799663 8 H s + 102 -2.767318 6 Li s 43 -2.565334 3 H s + 53 2.294140 4 H s 33 2.099409 2 H s + 129 1.981628 7 Li py 71 1.943504 5 Li py - Vector 46 Occ=0.000000D+00 E= 6.092252D-03 - MO Center= -1.9D-02, 2.5D-01, 3.8D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 6.202269D-03 + MO Center= -1.9D-02, 2.8D-01, 3.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.899264 5 Li s 131 -12.873219 7 Li s - 53 3.368208 4 H s 33 -3.331980 2 H s - 134 2.227505 7 Li pz 74 -2.192130 5 Li px - 76 2.197848 5 Li pz 132 -2.164833 7 Li px - 69 -2.120875 5 Li s 127 2.107349 7 Li s + 73 12.493022 5 Li s 131 -12.466835 7 Li s + 53 3.321283 4 H s 33 -3.289066 2 H s + 69 -2.226185 5 Li s 127 2.215340 7 Li s + 134 2.208098 7 Li pz 74 -2.174233 5 Li px + 76 2.181794 5 Li pz 132 -2.148725 7 Li px - Vector 47 Occ=0.000000D+00 E= 7.593805D-03 - MO Center= 3.7D-02, -4.8D-01, 3.2D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 7.740474D-03 + MO Center= 3.8D-02, -4.9D-01, 3.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.504361 6 Li s 10 7.419397 1 Li s - 99 2.878417 6 Li px 11 2.823047 1 Li px - 101 2.819027 6 Li pz 13 2.785545 1 Li pz - 43 2.622921 3 H s 150 -2.263917 8 H s - 102 2.224713 6 Li s 100 -1.397605 6 Li py + 98 -7.455507 6 Li s 10 7.372336 1 Li s + 99 2.859933 6 Li px 11 2.804972 1 Li px + 101 2.801355 6 Li pz 13 2.768157 1 Li pz + 102 2.664359 6 Li s 43 2.628601 3 H s + 150 -2.282065 8 H s 14 -1.809737 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.933044D-02 - MO Center= 1.0D-03, -8.4D-02, -4.6D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.938946D-02 + MO Center= 1.1D-03, -8.3D-02, -4.7D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.116279 6 Li s 14 11.792693 1 Li s - 131 -11.063463 7 Li s 73 -10.991116 5 Li s - 69 -6.111337 5 Li s 127 -6.099191 7 Li s - 33 4.137648 2 H s 53 4.114917 4 H s - 150 3.099423 8 H s 43 3.040065 3 H s + 102 12.204853 6 Li s 14 11.865590 1 Li s + 131 -11.146368 7 Li s 73 -11.072080 5 Li s + 69 -6.123253 5 Li s 127 -6.111051 7 Li s + 33 4.137456 2 H s 53 4.114790 4 H s + 150 3.110790 8 H s 43 3.053131 3 H s - Vector 49 Occ=0.000000D+00 E= 2.811047D-02 - MO Center= 1.7D-02, -4.0D-01, 1.6D-02, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.816905D-02 + MO Center= 1.7D-02, -3.9D-01, 1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.702476 5 Li s 131 -13.627223 7 Li s - 53 -4.046119 4 H s 33 4.001963 2 H s - 69 -3.633880 5 Li s 127 3.642115 7 Li s - 76 1.971098 5 Li pz 134 1.977133 7 Li pz - 74 -1.941645 5 Li px 132 -1.941270 7 Li px + 73 13.789000 5 Li s 131 -13.713278 7 Li s + 53 -4.043799 4 H s 33 3.999610 2 H s + 69 -3.624271 5 Li s 127 3.633525 7 Li s + 76 1.986713 5 Li pz 134 1.992984 7 Li pz + 74 -1.957055 5 Li px 132 -1.956486 7 Li px - Vector 50 Occ=0.000000D+00 E= 3.218895D-02 + Vector 50 Occ=0.000000D+00 E= 3.225788D-02 MO Center= 1.5D-01, 1.3D+00, 1.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.861392 6 Li s 98 -6.475108 6 Li s - 14 -5.130860 1 Li s 150 -5.050116 8 H s - 10 4.290743 1 Li s 43 3.994722 3 H s - 104 1.910503 6 Li py 72 1.782923 5 Li pz - 128 1.791580 7 Li px 149 1.603519 8 H s + 102 7.907934 6 Li s 98 -6.430875 6 Li s + 14 -5.137279 1 Li s 150 -5.078709 8 H s + 10 4.227568 1 Li s 43 4.014453 3 H s + 104 1.919271 6 Li py 72 1.782979 5 Li pz + 128 1.791672 7 Li px 149 1.609202 8 H s - Vector 51 Occ=0.000000D+00 E= 3.498104D-02 - MO Center= -9.6D-02, -8.9D-02, -8.7D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.501202D-02 + MO Center= -9.7D-02, -8.9D-02, -8.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -7.954774 5 Li s 127 -7.977943 7 Li s - 10 7.350110 1 Li s 14 -5.959448 1 Li s - 98 5.209276 6 Li s 131 4.897005 7 Li s - 73 4.860689 5 Li s 43 4.369919 3 H s - 33 -3.732831 2 H s 53 -3.721054 4 H s + 69 -7.946033 5 Li s 127 -7.969285 7 Li s + 10 7.337894 1 Li s 14 -5.997558 1 Li s + 98 5.201881 6 Li s 131 4.919764 7 Li s + 73 4.884015 5 Li s 43 4.378532 3 H s + 33 -3.731048 2 H s 53 -3.719578 4 H s - Vector 52 Occ=0.000000D+00 E= 3.656927D-02 - MO Center= -4.8D-02, -3.6D-01, -2.9D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.666642D-02 + MO Center= -4.9D-02, -3.6D-01, -3.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.193815 1 Li pz 15 2.153376 1 Li px - 105 2.152905 6 Li pz 103 -2.126354 6 Li px - 13 1.789214 1 Li pz 11 -1.771905 1 Li px - 101 -1.758809 6 Li pz 99 1.727336 6 Li px - 74 1.558696 5 Li px 134 -1.540780 7 Li pz + 17 -2.205308 1 Li pz 15 2.164964 1 Li px + 105 2.164276 6 Li pz 103 -2.137363 6 Li px + 13 1.790423 1 Li pz 11 -1.773479 1 Li px + 101 -1.759738 6 Li pz 99 1.727941 6 Li px + 74 1.567806 5 Li px 134 -1.549367 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.038247D-02 - MO Center= -9.4D-03, -5.6D-01, -1.6D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 4.047109D-02 + MO Center= -8.8D-03, -5.6D-01, -1.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.942788 5 Li s 131 -5.959749 7 Li s - 69 -4.700752 5 Li s 127 4.649395 7 Li s - 71 2.260571 5 Li py 129 -2.248135 7 Li py - 75 -2.011669 5 Li py 133 2.011022 7 Li py - 17 1.421141 1 Li pz 103 -1.414032 6 Li px + 73 6.045239 5 Li s 131 -6.061746 7 Li s + 69 -4.701832 5 Li s 127 4.650810 7 Li s + 71 2.260779 5 Li py 129 -2.248412 7 Li py + 75 -2.037884 5 Li py 133 2.037039 7 Li py + 17 1.437802 1 Li pz 103 -1.434288 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.095135D-02 + Vector 54 Occ=0.000000D+00 E= 4.099822D-02 MO Center= -2.5D-02, 2.7D-01, -1.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.715377 1 Li s 102 -12.292818 6 Li s - 98 7.779781 6 Li s 10 -7.493010 1 Li s - 43 6.038996 3 H s 150 -5.881177 8 H s - 100 2.560648 6 Li py 12 -2.373508 1 Li py - 16 2.158155 1 Li py 104 -2.138614 6 Li py + 14 12.806712 1 Li s 102 -12.387685 6 Li s + 98 7.779905 6 Li s 10 -7.497698 1 Li s + 43 6.010935 3 H s 150 -5.856381 8 H s + 100 2.567711 6 Li py 12 -2.382302 1 Li py + 16 2.181441 1 Li py 104 -2.163198 6 Li py - Vector 55 Occ=0.000000D+00 E= 4.764592D-02 - MO Center= -5.2D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 4.774301D-02 + MO Center= -5.3D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.504375 1 Li s 102 -32.419776 6 Li s - 10 -7.394670 1 Li s 98 7.413608 6 Li s - 15 5.279819 1 Li px 103 5.239999 6 Li px - 17 5.197865 1 Li pz 105 5.152928 6 Li pz - 99 -1.566444 6 Li px 101 -1.546997 6 Li pz + 14 32.762222 1 Li s 102 -32.672275 6 Li s + 10 -7.417043 1 Li s 98 7.431050 6 Li s + 15 5.320720 1 Li px 103 5.279862 6 Li px + 17 5.238305 1 Li pz 105 5.192106 6 Li pz + 99 -1.569296 6 Li px 101 -1.549986 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.198529D-02 + Vector 56 Occ=0.000000D+00 E= 5.205930D-02 MO Center= -2.4D-02, -1.2D+00, -3.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.241193 6 Li s 14 13.751135 1 Li s - 73 -13.625137 5 Li s 131 -13.592423 7 Li s - 69 9.187179 5 Li s 127 9.190347 7 Li s - 10 -7.083713 1 Li s 98 -7.097543 6 Li s - 43 -3.212718 3 H s 53 -3.053029 4 H s + 102 14.350546 6 Li s 14 13.831979 1 Li s + 73 -13.718938 5 Li s 131 -13.686198 7 Li s + 69 9.194279 5 Li s 127 9.197248 7 Li s + 10 -7.091088 1 Li s 98 -7.110912 6 Li s + 43 -3.214148 3 H s 53 -3.052954 4 H s - Vector 57 Occ=0.000000D+00 E= 6.052223D-02 - MO Center= -1.2D-02, 1.1D-02, -5.9D-03, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.064910D-02 + MO Center= -1.2D-02, 2.4D-02, -5.7D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.342056 5 Li s 131 -15.392140 7 Li s - 33 -4.428767 2 H s 53 4.409931 4 H s - 127 4.059630 7 Li s 69 -4.020775 5 Li s - 134 2.824552 7 Li pz 74 -2.766337 5 Li px - 76 2.722822 5 Li pz 132 -2.693398 7 Li px + 73 15.471031 5 Li s 131 -15.519890 7 Li s + 33 -4.430893 2 H s 53 4.411898 4 H s + 127 4.072087 7 Li s 69 -4.034228 5 Li s + 134 2.848222 7 Li pz 74 -2.789708 5 Li px + 76 2.746316 5 Li pz 132 -2.716426 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.951052D-02 - MO Center= -2.5D-03, 3.0D-01, 1.0D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.956527D-02 + MO Center= -2.5D-03, 3.1D-01, 1.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.554163 6 Li s 131 -5.348851 7 Li s - 14 5.238290 1 Li s 73 -5.252739 5 Li s - 53 4.766546 4 H s 33 4.727913 2 H s - 10 -2.357810 1 Li s 98 -2.114818 6 Li s - 69 -1.261127 5 Li s 127 -1.239091 7 Li s + 102 5.640871 6 Li s 131 -5.433256 7 Li s + 14 5.323416 1 Li s 73 -5.335577 5 Li s + 53 4.766468 4 H s 33 4.727598 2 H s + 10 -2.380841 1 Li s 98 -2.138874 6 Li s + 69 -1.240080 5 Li s 127 -1.217850 7 Li s - Vector 59 Occ=0.000000D+00 E= 7.925366D-02 + Vector 59 Occ=0.000000D+00 E= 7.931333D-02 MO Center= 6.5D-02, -5.0D-01, 6.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.441300 1 Li s 69 -6.812575 5 Li s - 127 -6.835125 7 Li s 73 -5.316551 5 Li s - 131 -5.283589 7 Li s 10 3.335906 1 Li s - 102 -2.988909 6 Li s 150 2.766731 8 H s - 33 2.752574 2 H s 53 2.729960 4 H s + 14 14.785655 1 Li s 69 -6.792706 5 Li s + 127 -6.815035 7 Li s 73 -5.283857 5 Li s + 131 -5.251626 7 Li s 10 3.395740 1 Li s + 102 -3.401032 6 Li s 150 2.778932 8 H s + 33 2.736756 2 H s 53 2.714357 4 H s - Vector 60 Occ=0.000000D+00 E= 8.005676D-02 + Vector 60 Occ=0.000000D+00 E= 8.009314D-02 MO Center= -6.9D-02, -5.6D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.302308 6 Li s 14 -22.090188 1 Li s - 98 5.336827 6 Li s 10 -4.168938 1 Li s - 103 -3.375244 6 Li px 105 -3.308710 6 Li pz - 104 3.043770 6 Li py 15 -2.754694 1 Li px - 17 -2.722209 1 Li pz 69 -2.397774 5 Li s + 102 26.403295 6 Li s 14 -22.039333 1 Li s + 98 5.325553 6 Li s 10 -4.109938 1 Li s + 103 -3.393921 6 Li px 105 -3.327199 6 Li pz + 104 3.058975 6 Li py 15 -2.746395 1 Li px + 17 -2.714177 1 Li pz 69 -2.494041 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.328778D-01 + Vector 61 Occ=0.000000D+00 E= 1.328793D-01 MO Center= 6.0D-03, 7.2D-01, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.619983 5 Li dxy 145 -0.615951 7 Li dyz - 142 -0.581794 7 Li dxy 87 0.565751 5 Li dyz - 88 0.504933 5 Li dzz 141 -0.501966 7 Li dxx - 83 -0.476818 5 Li dxx 146 0.473675 7 Li dzz - 24 0.188343 1 Li dxx 29 -0.188900 1 Li dzz + 84 0.619995 5 Li dxy 145 -0.615961 7 Li dyz + 142 -0.581803 7 Li dxy 87 0.565762 5 Li dyz + 88 0.504930 5 Li dzz 141 -0.501962 7 Li dxx + 83 -0.476815 5 Li dxx 146 0.473671 7 Li dzz + 24 0.188350 1 Li dxx 29 -0.188904 1 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.372422D-01 + Vector 62 Occ=0.000000D+00 E= 1.372859D-01 MO Center= -8.5D-03, -4.0D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.610571 5 Li s 131 -2.620571 7 Li s - 102 2.582601 6 Li s 14 2.542149 1 Li s - 98 1.698195 6 Li s 10 1.611300 1 Li s - 100 1.185013 6 Li py 12 1.138405 1 Li py - 6 -1.102529 1 Li s 94 -1.093812 6 Li s + 73 -2.613397 5 Li s 131 -2.623685 7 Li s + 102 2.585721 6 Li s 14 2.544459 1 Li s + 98 1.696695 6 Li s 10 1.610008 1 Li s + 100 1.184120 6 Li py 12 1.137615 1 Li py + 6 -1.103051 1 Li s 94 -1.094285 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.549811D-01 + Vector 63 Occ=0.000000D+00 E= 1.549853D-01 MO Center= -2.6D-02, -4.4D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.568101 1 Li dyz 25 0.558539 1 Li dxy - 116 0.554570 6 Li dyz 113 -0.544628 6 Li dxy - 87 0.537408 5 Li dyz 142 -0.530146 7 Li dxy - 84 0.483107 5 Li dxy 97 -0.477517 6 Li pz - 95 0.460053 6 Li px 145 -0.459693 7 Li dyz + 28 -0.568050 1 Li dyz 25 0.558489 1 Li dxy + 116 0.554607 6 Li dyz 113 -0.544661 6 Li dxy + 87 0.537586 5 Li dyz 142 -0.530310 7 Li dxy + 84 0.482930 5 Li dxy 97 -0.477653 6 Li pz + 95 0.460177 6 Li px 145 -0.459504 7 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.554567D-01 - MO Center= 1.1D-03, 3.3D-01, -2.5D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.554590D-01 + MO Center= 1.1D-03, 3.3D-01, -2.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.270172 4 H s 33 2.253336 2 H s - 131 1.041526 7 Li s 73 -1.035414 5 Li s - 69 0.804862 5 Li s 127 -0.806471 7 Li s - 85 -0.772409 5 Li dxz 143 0.768387 7 Li dxz - 144 -0.541824 7 Li dyy 86 0.538701 5 Li dyy + 53 -2.269874 4 H s 33 2.253023 2 H s + 131 1.043019 7 Li s 73 -1.036877 5 Li s + 69 0.804809 5 Li s 127 -0.806414 7 Li s + 85 -0.772336 5 Li dxz 143 0.768324 7 Li dxz + 144 -0.541874 7 Li dyy 86 0.538750 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.569292D-01 + Vector 65 Occ=0.000000D+00 E= 1.569314D-01 MO Center= -3.2D-02, -6.5D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.284273 8 H s 43 2.238603 3 H s - 14 2.106318 1 Li s 102 -2.024137 6 Li s - 98 1.404116 6 Li s 149 -1.115268 8 H s - 42 1.088839 3 H s 10 -1.079482 1 Li s - 27 -0.779012 1 Li dyy 115 0.741075 6 Li dyy + 150 -2.284240 8 H s 43 2.238496 3 H s + 14 2.117237 1 Li s 102 -2.035337 6 Li s + 98 1.404214 6 Li s 149 -1.115396 8 H s + 42 1.088887 3 H s 10 -1.079353 1 Li s + 27 -0.779043 1 Li dyy 115 0.741090 6 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.733417D-01 + Vector 66 Occ=0.000000D+00 E= 1.733472D-01 MO Center= 2.4D-02, -2.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.082985 2 H s 53 -2.083119 4 H s - 145 0.668794 7 Li dyz 84 -0.650849 5 Li dxy - 87 0.622198 5 Li dyz 142 -0.620572 7 Li dxy - 116 0.519589 6 Li dyz 113 -0.514743 6 Li dxy - 28 0.499584 1 Li dyz 25 -0.488828 1 Li dxy + 33 2.082641 2 H s 53 -2.082782 4 H s + 145 0.668858 7 Li dyz 84 -0.650912 5 Li dxy + 87 0.622269 5 Li dyz 142 -0.620642 7 Li dxy + 116 0.519595 6 Li dyz 113 -0.514746 6 Li dxy + 28 0.499580 1 Li dyz 25 -0.488828 1 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.954911D-01 + Vector 67 Occ=0.000000D+00 E= 1.954965D-01 MO Center= 1.7D-02, -7.6D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.472296 5 Li s 127 -4.441783 7 Li s - 10 4.171272 1 Li s 98 4.184270 6 Li s - 32 -1.879958 2 H s 52 -1.871754 4 H s - 73 1.691257 5 Li s 131 1.680769 7 Li s - 14 -1.637004 1 Li s 102 -1.644554 6 Li s + 69 -4.473567 5 Li s 127 -4.443086 7 Li s + 10 4.172774 1 Li s 98 4.185844 6 Li s + 32 -1.879664 2 H s 52 -1.871484 4 H s + 73 1.700657 5 Li s 131 1.689745 7 Li s + 14 -1.646266 1 Li s 102 -1.653873 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.023213D-01 + Vector 68 Occ=0.000000D+00 E= 2.023288D-01 MO Center= 2.2D-02, -5.9D-01, -1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.987314 6 Li s 32 -1.960221 2 H s - 10 1.929378 1 Li s 52 -1.934709 4 H s - 125 -0.864401 7 Li py 67 -0.859751 5 Li py - 26 0.779878 1 Li dxz 14 -0.763545 1 Li s - 114 0.751003 6 Li dxz 71 0.708919 5 Li py + 98 1.989923 6 Li s 32 -1.960929 2 H s + 10 1.931877 1 Li s 52 -1.935495 4 H s + 125 -0.864703 7 Li py 67 -0.860055 5 Li py + 26 0.779608 1 Li dxz 14 -0.774706 1 Li s + 114 0.750724 6 Li dxz 71 0.709048 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.079187D-01 - MO Center= 7.3D-04, 8.0D-01, 3.0D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.079392D-01 + MO Center= 7.7D-04, 8.0D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.171774 7 Li s 69 3.100968 5 Li s - 130 1.387830 7 Li pz 143 1.389458 7 Li dxz - 85 -1.378484 5 Li dxz 33 -1.354996 2 H s - 53 1.357893 4 H s 72 1.358579 5 Li pz - 128 -1.355766 7 Li px 70 -1.345741 5 Li px + 127 -3.173538 7 Li s 69 3.102865 5 Li s + 130 1.388322 7 Li pz 143 1.389515 7 Li dxz + 85 -1.378558 5 Li dxz 33 -1.353815 2 H s + 53 1.356705 4 H s 72 1.359100 5 Li pz + 128 -1.356264 7 Li px 70 -1.346270 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.191038D-01 + Vector 70 Occ=0.000000D+00 E= 2.191093D-01 MO Center= -1.8D-02, -8.7D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.848589 6 Li dxx 117 -0.850510 6 Li dzz - 24 0.837462 1 Li dxx 29 -0.834412 1 Li dzz - 28 0.391407 1 Li dyz 25 -0.376781 1 Li dxy - 83 0.338214 5 Li dxx 146 -0.339838 7 Li dzz - 88 -0.331297 5 Li dzz 141 0.329549 7 Li dxx + 112 0.848606 6 Li dxx 117 -0.850517 6 Li dzz + 24 0.837472 1 Li dxx 29 -0.834414 1 Li dzz + 28 0.391383 1 Li dyz 25 -0.376761 1 Li dxy + 83 0.338225 5 Li dxx 146 -0.339882 7 Li dzz + 88 -0.331336 5 Li dzz 141 0.329556 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.205759D-01 + Vector 71 Occ=0.000000D+00 E= 2.205822D-01 MO Center= -1.2D-03, 1.3D-02, 7.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.784340 4 H s 33 2.767048 2 H s - 69 -2.315051 5 Li s 127 -2.306471 7 Li s - 32 1.611862 2 H s 52 1.615207 4 H s - 102 1.485936 6 Li s 150 1.031250 8 H s - 131 -1.020075 7 Li s 73 -1.011048 5 Li s + 53 2.784264 4 H s 33 2.766962 2 H s + 69 -2.316199 5 Li s 127 -2.307638 7 Li s + 32 1.611519 2 H s 52 1.614864 4 H s + 102 1.484444 6 Li s 150 1.031447 8 H s + 131 -1.017669 7 Li s 73 -1.008596 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.257102D-01 + Vector 72 Occ=0.000000D+00 E= 2.257152D-01 MO Center= -1.8D-02, -6.1D-02, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.529454 1 Li s 102 -3.193578 6 Li s - 10 -2.228333 1 Li s 98 2.025903 6 Li s - 43 1.546574 3 H s 150 -1.415850 8 H s - 7 -1.254681 1 Li px 9 -1.238159 1 Li pz - 95 -1.116915 6 Li px 97 -1.095122 6 Li pz + 14 3.533654 1 Li s 102 -3.197672 6 Li s + 10 -2.228570 1 Li s 98 2.026051 6 Li s + 43 1.546740 3 H s 150 -1.415918 8 H s + 7 -1.254694 1 Li px 9 -1.238170 1 Li pz + 95 -1.116886 6 Li px 97 -1.095094 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.458351D-01 + Vector 73 Occ=0.000000D+00 E= 2.458440D-01 MO Center= -2.4D-02, -3.7D-02, -2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.780637 1 Li s 149 1.576450 8 H s - 98 -1.562572 6 Li s 42 -1.494054 3 H s - 102 -1.286563 6 Li s 43 -1.142731 3 H s - 150 1.075039 8 H s 14 0.986617 1 Li s - 94 0.929549 6 Li s 95 -0.917765 6 Li px + 10 1.780515 1 Li s 149 1.576472 8 H s + 98 -1.562334 6 Li s 42 -1.494095 3 H s + 102 -1.281607 6 Li s 43 -1.142631 3 H s + 150 1.075079 8 H s 14 0.980751 1 Li s + 94 0.929876 6 Li s 95 -0.918195 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.746735D-01 - MO Center= -3.2D-04, 1.8D-01, -2.0D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.746818D-01 + MO Center= -3.1D-04, 1.8D-01, -2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.430168 5 Li s 131 -2.413673 7 Li s - 14 2.365898 1 Li s 102 2.062120 6 Li s - 65 1.802226 5 Li s 123 1.795839 7 Li s - 42 -1.738082 3 H s 149 -1.625230 8 H s - 32 -1.518252 2 H s 52 -1.522899 4 H s + 73 -2.435237 5 Li s 131 -2.418725 7 Li s + 14 2.371182 1 Li s 102 2.066899 6 Li s + 65 1.802130 5 Li s 123 1.795769 7 Li s + 42 -1.738284 3 H s 149 -1.625469 8 H s + 32 -1.518148 2 H s 52 -1.522775 4 H s - Vector 75 Occ=0.000000D+00 E= 2.871456D-01 + Vector 75 Occ=0.000000D+00 E= 2.871550D-01 MO Center= -5.1D-03, -5.7D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.785698 5 Li s 131 -3.768513 7 Li s - 127 3.140639 7 Li s 69 -3.084827 5 Li s - 52 2.195328 4 H s 32 -2.152454 2 H s - 123 1.556927 7 Li s 65 -1.536374 5 Li s - 67 1.494353 5 Li py 125 -1.471421 7 Li py + 73 3.794851 5 Li s 131 -3.777487 7 Li s + 127 3.141444 7 Li s 69 -3.085695 5 Li s + 52 2.195797 4 H s 32 -2.152925 2 H s + 123 1.556663 7 Li s 65 -1.536137 5 Li s + 67 1.494533 5 Li py 125 -1.471598 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.891376D-01 + Vector 76 Occ=0.000000D+00 E= 2.891463D-01 MO Center= -1.7D-02, 4.9D-01, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.983808 4 H s 33 1.947160 2 H s - 14 1.827423 1 Li s 102 1.766282 6 Li s - 131 -1.773908 7 Li s 73 -1.641645 5 Li s - 32 -1.597170 2 H s 52 -1.508832 4 H s - 69 -1.420600 5 Li s 43 1.366790 3 H s + 53 1.983823 4 H s 33 1.947186 2 H s + 14 1.830863 1 Li s 102 1.770329 6 Li s + 131 -1.777698 7 Li s 73 -1.645227 5 Li s + 32 -1.597248 2 H s 52 -1.508940 4 H s + 69 -1.420454 5 Li s 43 1.366932 3 H s - Vector 77 Occ=0.000000D+00 E= 2.992757D-01 + Vector 77 Occ=0.000000D+00 E= 2.992863D-01 MO Center= 2.8D-03, -3.4D-01, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.440016 6 Li s 10 6.405392 1 Li s - 102 5.137248 6 Li s 14 -5.075974 1 Li s - 7 1.860871 1 Li px 9 1.834872 1 Li pz - 95 1.836759 6 Li px 97 1.803511 6 Li pz - 94 -1.604362 6 Li s 6 1.577851 1 Li s + 98 -6.440383 6 Li s 10 6.405672 1 Li s + 102 5.156322 6 Li s 14 -5.094332 1 Li s + 7 1.860670 1 Li px 9 1.834670 1 Li pz + 95 1.836564 6 Li px 97 1.803317 6 Li pz + 94 -1.604262 6 Li s 6 1.577766 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.211643D-01 + Vector 78 Occ=0.000000D+00 E= 3.211681D-01 MO Center= 8.0D-02, -6.8D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.449076 4 H s 32 4.394851 2 H s - 73 -2.207662 5 Li s 131 1.937868 7 Li s - 112 -1.248346 6 Li dxx 29 -1.227358 1 Li dzz - 67 -1.214673 5 Li py 97 -1.211551 6 Li pz - 117 1.211141 6 Li dzz 9 -1.194758 1 Li pz + 52 -4.449150 4 H s 32 4.395105 2 H s + 73 -2.205667 5 Li s 131 1.938515 7 Li s + 112 -1.248200 6 Li dxx 29 -1.227286 1 Li dzz + 67 -1.214289 5 Li py 97 -1.211666 6 Li pz + 117 1.211329 6 Li dzz 9 -1.194804 1 Li pz - Vector 79 Occ=0.000000D+00 E= 3.225646D-01 - MO Center= -3.1D-02, 1.2D+00, 9.3D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.225797D-01 + MO Center= -3.0D-02, 1.2D+00, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.826007 1 Li s 131 -2.717554 7 Li s - 73 -2.515442 5 Li s 102 2.045882 6 Li s - 149 -2.039791 8 H s 42 -1.991794 3 H s - 43 1.991455 3 H s 150 1.948686 8 H s - 127 -1.823074 7 Li s 69 -1.800471 5 Li s + 14 2.824735 1 Li s 131 -2.714540 7 Li s + 73 -2.514413 5 Li s 102 2.042992 6 Li s + 149 -2.039628 8 H s 42 -1.991594 3 H s + 43 1.992326 3 H s 150 1.949494 8 H s + 127 -1.825036 7 Li s 69 -1.802500 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.239958D-01 - MO Center= -3.7D-02, -6.0D-01, -3.3D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.240052D-01 + MO Center= -3.7D-02, -6.0D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.108832 6 Li dyz 113 -1.094092 6 Li dxy - 28 -1.074926 1 Li dyz 25 1.056557 1 Li dxy - 142 0.874704 7 Li dxy 87 -0.863155 5 Li dyz - 84 -0.815283 5 Li dxy 145 0.800374 7 Li dyz - 13 -0.622147 1 Li pz 29 -0.624370 1 Li dzz + 116 1.108955 6 Li dyz 113 -1.094211 6 Li dxy + 28 -1.074964 1 Li dyz 25 1.056593 1 Li dxy + 142 0.874790 7 Li dxy 87 -0.863238 5 Li dyz + 84 -0.815330 5 Li dxy 145 0.800415 7 Li dyz + 13 -0.622290 1 Li pz 29 -0.624309 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.461953D-01 + Vector 81 Occ=0.000000D+00 E= 3.462114D-01 MO Center= -1.6D-02, -7.6D-01, -1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.248495 1 Li s 102 -18.311890 6 Li s - 7 -3.363446 1 Li px 95 -3.360014 6 Li px - 9 -3.306738 1 Li pz 97 -3.305349 6 Li pz - 26 -3.069904 1 Li dxz 114 3.083487 6 Li dxz - 15 2.679188 1 Li px 17 2.639425 1 Li pz + 14 18.280204 1 Li s 102 -18.343954 6 Li s + 7 -3.364004 1 Li px 95 -3.360569 6 Li px + 9 -3.307263 1 Li pz 97 -3.305870 6 Li pz + 26 -3.070299 1 Li dxz 114 3.083869 6 Li dxz + 15 2.684040 1 Li px 17 2.644176 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.479220D-01 + Vector 82 Occ=0.000000D+00 E= 3.479345D-01 MO Center= 2.5D-02, 1.5D+00, 3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.856188 5 Li s 131 -6.873546 7 Li s - 65 -3.098124 5 Li s 123 3.091261 7 Li s - 69 -1.982941 5 Li s 127 1.973278 7 Li s - 86 1.465910 5 Li dyy 144 -1.462642 7 Li dyy - 88 1.366726 5 Li dzz 141 -1.361041 7 Li dxx + 73 6.861591 5 Li s 131 -6.878969 7 Li s + 65 -3.098268 5 Li s 123 3.091425 7 Li s + 69 -1.983629 5 Li s 127 1.973949 7 Li s + 86 1.465911 5 Li dyy 144 -1.462654 7 Li dyy + 88 1.366850 5 Li dzz 141 -1.361159 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.680003D-01 + Vector 83 Occ=0.000000D+00 E= 3.680076D-01 MO Center= 3.0D-02, 1.5D+00, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.159042 5 Li s 127 4.158833 7 Li s - 65 2.750802 5 Li s 123 2.752707 7 Li s - 150 -2.482527 8 H s 43 -2.445800 3 H s - 149 2.449892 8 H s 42 2.340735 3 H s - 98 -1.778386 6 Li s 10 -1.702969 1 Li s + 69 4.160723 5 Li s 127 4.160501 7 Li s + 65 2.750490 5 Li s 123 2.752381 7 Li s + 150 -2.483355 8 H s 43 -2.446603 3 H s + 149 2.450243 8 H s 42 2.340996 3 H s + 98 -1.778947 6 Li s 10 -1.703577 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.858160D-01 - MO Center= 1.2D-02, 2.0D-01, -1.1D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.858255D-01 + MO Center= 1.1D-02, 2.0D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.308865 7 Li s 73 5.274527 5 Li s - 52 -2.494115 4 H s 32 2.478345 2 H s - 67 -1.163651 5 Li py 125 1.152706 7 Li py - 86 1.080037 5 Li dyy 144 -1.071024 7 Li dyy - 75 -1.049786 5 Li py 133 1.045961 7 Li py + 131 -5.315882 7 Li s 73 5.281741 5 Li s + 52 -2.494149 4 H s 32 2.478428 2 H s + 67 -1.163588 5 Li py 125 1.152725 7 Li py + 86 1.079778 5 Li dyy 144 -1.070797 7 Li dyy + 75 -1.051506 5 Li py 133 1.047658 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.861222D-01 + Vector 85 Occ=0.000000D+00 E= 3.861324D-01 MO Center= -4.6D-02, -1.2D+00, -5.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.463198 1 Li s 102 -13.013583 6 Li s - 15 1.635294 1 Li px 17 1.611665 1 Li pz - 103 1.534082 6 Li px 104 -1.506102 6 Li py - 16 1.494345 1 Li py 105 1.495355 6 Li pz - 7 -1.422026 1 Li px 95 -1.403032 6 Li px + 14 13.483432 1 Li s 102 -13.033327 6 Li s + 15 1.637813 1 Li px 17 1.614512 1 Li pz + 103 1.536465 6 Li px 104 -1.508224 6 Li py + 16 1.496407 1 Li py 105 1.498045 6 Li pz + 7 -1.422346 1 Li px 95 -1.403343 6 Li px - Vector 86 Occ=0.000000D+00 E= 3.890625D-01 - MO Center= -5.6D-03, -8.6D-01, 6.0D-03, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.890725D-01 + MO Center= -5.5D-03, -8.6D-01, 6.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.904316 6 Li s 73 -5.988176 5 Li s - 131 -5.942795 7 Li s 14 5.729933 1 Li s - 6 -2.408979 1 Li s 94 -2.358012 6 Li s - 125 -1.730965 7 Li py 67 -1.716166 5 Li py - 10 -1.570993 1 Li s 98 -1.463558 6 Li s + 102 6.912727 6 Li s 73 -5.994796 5 Li s + 131 -5.949450 7 Li s 14 5.735142 1 Li s + 6 -2.408733 1 Li s 94 -2.357842 6 Li s + 125 -1.731093 7 Li py 67 -1.716322 5 Li py + 10 -1.571762 1 Li s 98 -1.464417 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.041252D-01 + Vector 87 Occ=0.000000D+00 E= 4.041327D-01 MO Center= 6.1D-02, 7.8D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.907847 5 Li px 68 0.909904 5 Li pz - 124 -0.877420 7 Li px 126 -0.844367 7 Li pz - 62 -0.657325 5 Li px 64 -0.641424 5 Li pz - 120 0.623846 7 Li px 122 0.617416 7 Li pz - 70 -0.567903 5 Li px 72 -0.554986 5 Li pz + 66 0.907947 5 Li px 68 0.909973 5 Li pz + 124 -0.877421 7 Li px 126 -0.844374 7 Li pz + 62 -0.657363 5 Li px 64 -0.641438 5 Li pz + 120 0.623820 7 Li px 122 0.617402 7 Li pz + 70 -0.568081 5 Li px 72 -0.555176 5 Li pz - Vector 88 Occ=0.000000D+00 E= 4.049856D-01 + Vector 88 Occ=0.000000D+00 E= 4.049911D-01 MO Center= -7.7D-02, -1.5D+00, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.085928 1 Li s 98 -3.072883 6 Li s - 94 -2.966673 6 Li s 6 2.864225 1 Li s - 102 2.710272 6 Li s 14 -2.583636 1 Li s - 112 1.780443 6 Li dxx 117 1.785645 6 Li dzz - 24 -1.730363 1 Li dxx 29 -1.719220 1 Li dzz + 10 3.086251 1 Li s 98 -3.072655 6 Li s + 94 -2.966433 6 Li s 6 2.864394 1 Li s + 102 2.714391 6 Li s 14 -2.587944 1 Li s + 112 1.780325 6 Li dxx 117 1.785543 6 Li dzz + 24 -1.730468 1 Li dxx 29 -1.719312 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.072180D-01 - MO Center= -2.6D-02, -6.0D-01, -1.3D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.072221D-01 + MO Center= -2.5D-02, -6.0D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.066049 5 Li s 127 5.076656 7 Li s - 10 -3.211086 1 Li s 98 -3.196014 6 Li s - 6 -2.378080 1 Li s 14 2.342762 1 Li s - 94 -2.327414 6 Li s 102 2.265397 6 Li s - 131 -2.266542 7 Li s 73 -2.247814 5 Li s + 69 5.066565 5 Li s 127 5.077158 7 Li s + 10 -3.211377 1 Li s 98 -3.196845 6 Li s + 6 -2.377777 1 Li s 14 2.345795 1 Li s + 94 -2.327533 6 Li s 102 2.268693 6 Li s + 131 -2.269665 7 Li s 73 -2.251008 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.140230D-01 + Vector 90 Occ=0.000000D+00 E= 4.140309D-01 MO Center= -1.1D-02, -8.2D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.193458 2 H s 52 -3.183715 4 H s - 73 2.183603 5 Li s 131 -2.189390 7 Li s - 33 -1.883837 2 H s 53 1.862379 4 H s - 9 -1.697521 1 Li pz 97 -1.686689 6 Li pz - 7 1.671690 1 Li px 95 1.660851 6 Li px + 32 3.193424 2 H s 52 -3.183679 4 H s + 73 2.186692 5 Li s 131 -2.192572 7 Li s + 33 -1.884209 2 H s 53 1.862746 4 H s + 9 -1.697686 1 Li pz 97 -1.686844 6 Li pz + 7 1.671858 1 Li px 95 1.661006 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.198132D-01 - MO Center= 3.4D-02, 1.8D+00, 4.3D-02, r^2= 6.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.198119D-01 + MO Center= 3.4D-02, 1.8D+00, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.106752 3 H s 149 -4.690480 8 H s - 43 -4.506799 3 H s 150 4.124996 8 H s - 41 -1.118803 3 H s 148 1.050372 8 H s - 102 -1.009146 6 Li s 7 -0.890192 1 Li px - 9 -0.875258 1 Li pz 112 0.841697 6 Li dxx + 42 5.106607 3 H s 149 -4.690955 8 H s + 43 -4.507257 3 H s 150 4.125125 8 H s + 41 -1.118847 3 H s 148 1.050445 8 H s + 102 -1.011224 6 Li s 7 -0.890304 1 Li px + 9 -0.875370 1 Li pz 112 0.841862 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.246285D-01 + Vector 92 Occ=0.000000D+00 E= 4.246407D-01 MO Center= 5.4D-02, -7.9D-01, 5.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.255977 6 Li s 73 -1.990914 5 Li s - 131 -1.983527 7 Li s 14 1.713392 1 Li s - 149 -1.551625 8 H s 96 -1.308830 6 Li py - 8 -1.180034 1 Li py 68 0.912910 5 Li pz - 124 0.901320 7 Li px 92 0.797378 6 Li py + 102 2.260211 6 Li s 73 -1.994295 5 Li s + 131 -1.986890 7 Li s 14 1.716058 1 Li s + 149 -1.550165 8 H s 96 -1.309314 6 Li py + 8 -1.180314 1 Li py 68 0.913045 5 Li pz + 124 0.901444 7 Li px 92 0.797424 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.464703D-01 + Vector 93 Occ=0.000000D+00 E= 4.464742D-01 MO Center= -8.2D-02, -6.6D-02, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.985924 1 Li s 102 -3.981753 6 Li s - 8 -1.919530 1 Li py 114 -1.814628 6 Li dxz - 26 1.792846 1 Li dxz 96 1.707042 6 Li py - 95 1.231883 6 Li px 7 1.220733 1 Li px - 97 1.225449 6 Li pz 43 -1.195164 3 H s + 14 3.992484 1 Li s 102 -3.988245 6 Li s + 8 -1.919691 1 Li py 114 -1.814578 6 Li dxz + 26 1.792797 1 Li dxz 96 1.707145 6 Li py + 95 1.231801 6 Li px 7 1.220656 1 Li px + 97 1.225370 6 Li pz 43 -1.194826 3 H s - Vector 94 Occ=0.000000D+00 E= 4.565686D-01 + Vector 94 Occ=0.000000D+00 E= 4.565706D-01 MO Center= -1.4D-02, -8.8D-01, -3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.183484 4 H s 33 4.150455 2 H s - 52 -3.647554 4 H s 32 -3.612902 2 H s - 10 -1.874945 1 Li s 14 1.826589 1 Li s - 98 -1.821010 6 Li s 102 1.752005 6 Li s - 131 -1.681522 7 Li s 73 -1.659413 5 Li s + 53 4.183955 4 H s 33 4.150926 2 H s + 52 -3.647632 4 H s 32 -3.612984 2 H s + 10 -1.875629 1 Li s 14 1.829781 1 Li s + 98 -1.821649 6 Li s 102 1.755129 6 Li s + 131 -1.684591 7 Li s 73 -1.662447 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.702749D-01 + Vector 95 Occ=0.000000D+00 E= 4.702741D-01 MO Center= -5.9D-02, -1.2D+00, -4.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.859828 2 H s 53 -2.827339 4 H s - 32 -1.878649 2 H s 52 1.836201 4 H s - 67 1.523744 5 Li py 125 -1.509308 7 Li py - 123 -1.488822 7 Li s 65 1.476587 5 Li s - 86 -1.327074 5 Li dyy 144 1.327898 7 Li dyy + 33 2.860071 2 H s 53 -2.827586 4 H s + 32 -1.878829 2 H s 52 1.836393 4 H s + 67 1.523949 5 Li py 125 -1.509510 7 Li py + 123 -1.488715 7 Li s 65 1.476488 5 Li s + 86 -1.327170 5 Li dyy 144 1.327987 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.754763D-01 - MO Center= 1.2D-02, -9.9D-01, 4.6D-03, r^2= 9.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.754779D-01 + MO Center= 1.2D-02, -9.9D-01, 4.7D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.897633 6 Li pz 95 -1.861821 6 Li px - 9 -1.826644 1 Li pz 7 1.803037 1 Li px - 116 1.078764 6 Li dyz 113 -1.051583 6 Li dxy - 28 -0.947598 1 Li dyz 25 0.942420 1 Li dxy - 124 -0.946262 7 Li px 68 0.931564 5 Li pz + 97 1.897809 6 Li pz 95 -1.861997 6 Li px + 9 -1.826751 1 Li pz 7 1.803150 1 Li px + 116 1.078853 6 Li dyz 113 -1.051675 6 Li dxy + 28 -0.947613 1 Li dyz 25 0.942440 1 Li dxy + 124 -0.946383 7 Li px 68 0.931670 5 Li pz - Vector 97 Occ=0.000000D+00 E= 4.972153D-01 + Vector 97 Occ=0.000000D+00 E= 4.972226D-01 MO Center= 1.2D-02, 5.8D-01, 1.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.294970 5 Li s 123 2.275567 7 Li s - 86 -1.598187 5 Li dyy 69 -1.589590 5 Li s - 127 -1.596794 7 Li s 144 -1.581571 7 Li dyy - 14 1.317949 1 Li s 88 -1.282948 5 Li dzz - 141 -1.268492 7 Li dxx 33 1.242184 2 H s + 65 2.294881 5 Li s 123 2.275489 7 Li s + 86 -1.598271 5 Li dyy 69 -1.588806 5 Li s + 127 -1.596007 7 Li s 144 -1.581659 7 Li dyy + 14 1.320107 1 Li s 88 -1.283024 5 Li dzz + 141 -1.268576 7 Li dxx 33 1.241919 2 H s - Vector 98 Occ=0.000000D+00 E= 5.301676D-01 + Vector 98 Occ=0.000000D+00 E= 5.301737D-01 MO Center= 1.6D-02, -3.2D-01, 1.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.152463 6 Li s 14 7.973140 1 Li s - 95 -3.856305 6 Li px 7 -3.836440 1 Li px - 9 -3.786498 1 Li pz 97 -3.781598 6 Li pz - 112 3.132552 6 Li dxx 24 -3.086692 1 Li dxx - 117 3.087086 6 Li dzz 29 -3.051149 1 Li dzz + 102 -8.156923 6 Li s 14 7.977357 1 Li s + 95 -3.856581 6 Li px 7 -3.836709 1 Li px + 9 -3.786759 1 Li pz 97 -3.781870 6 Li pz + 112 3.132546 6 Li dxx 24 -3.086669 1 Li dxx + 117 3.087080 6 Li dzz 29 -3.051124 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.978908D-01 + MO Center= 4.7D-03, 4.6D-01, 7.5D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.455325 5 Li s 131 -3.471035 7 Li s + 65 3.096806 5 Li s 123 -3.093399 7 Li s + 86 -2.133218 5 Li dyy 144 2.125597 7 Li dyy + 67 1.860169 5 Li py 125 -1.851555 7 Li py + 146 1.747623 7 Li dzz 83 -1.731244 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.598334D-01 + MO Center= 3.0D-02, 1.1D+00, 2.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.942755 4 H s 32 1.927121 2 H s + 73 1.415937 5 Li s 131 -1.399316 7 Li s + 65 1.253802 5 Li s 123 -1.246644 7 Li s + 33 -1.195532 2 H s 53 1.195142 4 H s + 85 1.025930 5 Li dxz 143 -1.010876 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.873618D-01 + MO Center= -1.7D-02, -1.2D-01, -1.6D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.284317 1 Li s 73 -4.001238 5 Li s + 131 -4.018889 7 Li s 102 3.844342 6 Li s + 6 3.439409 1 Li s 94 3.358027 6 Li s + 126 -2.745935 7 Li pz 96 -2.730558 6 Li py + 8 -2.687571 1 Li py 66 -2.689913 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.263352D-01 + MO Center= 2.2D-02, 6.3D-01, 1.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.210976 3 H s 149 2.101315 8 H s + 126 1.944001 7 Li pz 66 1.907105 5 Li px + 68 -1.898818 5 Li pz 124 -1.875527 7 Li px + 65 1.797593 5 Li s 123 1.772031 7 Li s + 94 1.723150 6 Li s 146 -1.683941 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.587222D-01 + MO Center= -2.3D-02, -9.1D-01, -1.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.148349 4 H s 32 2.124076 2 H s + 123 1.336411 7 Li s 65 -1.292920 5 Li s + 29 -0.775889 1 Li dzz 112 -0.774803 6 Li dxx + 24 0.768722 1 Li dxx 117 0.764027 6 Li dzz + 97 -0.740028 6 Li pz 7 0.727443 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.889605D-01 + MO Center= -2.5D-02, -9.0D-01, -9.6D-04, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.974958 1 Li s 102 -2.870556 6 Li s + 94 2.069897 6 Li s 6 -1.984794 1 Li s + 98 -1.615206 6 Li s 10 1.522878 1 Li s + 43 -1.223738 3 H s 150 1.224711 8 H s + 7 -1.170412 1 Li px 9 -1.167835 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.065020D-01 + MO Center= -1.3D-02, -1.1D+00, -4.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.982576 6 Li pz 9 -0.967673 1 Li pz + 7 0.961981 1 Li px 29 -0.958156 1 Li dzz + 95 -0.958439 6 Li px 24 0.951600 1 Li dxx + 112 0.942587 6 Li dxx 117 -0.933733 6 Li dzz + 57 0.665867 4 H px 37 -0.654062 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.199044D-01 + MO Center= 1.5D-02, 8.2D-01, 2.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.190371 6 Li s 6 1.181147 1 Li s + 14 1.183743 1 Li s 73 -1.177165 5 Li s + 131 -1.180841 7 Li s 67 -1.120315 5 Li py + 125 -1.111660 7 Li py 32 -1.104942 2 H s + 52 -1.107712 4 H s 8 -1.061169 1 Li py + + Vector 107 Occ=0.000000D+00 E= 8.623855D-01 + MO Center= 2.3D-01, 2.2D-01, -4.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.213423 2 H s 52 -2.177923 4 H s + 65 1.542183 5 Li s 73 -1.287046 5 Li s + 67 -1.189285 5 Li py 66 -0.938556 5 Li px + 58 -0.805187 4 H py 131 0.771265 7 Li s + 85 -0.735697 5 Li dxz 47 -0.670096 3 H px + + Vector 108 Occ=0.000000D+00 E= 8.628911D-01 + MO Center= -3.1D-01, -1.7D-01, 2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.719370 7 Li s 125 -1.023854 7 Li py + 131 -0.986084 7 Li s 65 0.958100 5 Li s + 52 0.905472 4 H s 6 -0.858595 1 Li s + 32 -0.826335 2 H s 53 -0.814856 4 H s + 94 -0.815124 6 Li s 126 -0.726009 7 Li pz + + Vector 109 Occ=0.000000D+00 E= 8.658795D-01 + MO Center= 9.9D-02, 9.0D-01, 1.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.764647 2 H s 52 -1.771122 4 H s + 131 0.938441 7 Li s 73 -0.870765 5 Li s + 123 -0.810402 7 Li s 125 0.806924 7 Li py + 154 -0.805470 8 H px 156 0.793411 8 H pz + 124 -0.761741 7 Li px 67 -0.734775 5 Li py + + Vector 110 Occ=0.000000D+00 E= 9.453215D-01 + MO Center= -1.9D-02, 8.5D-01, -1.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.814628 6 Li s 14 6.626739 1 Li s + 7 -2.030987 1 Li px 9 -2.006021 1 Li pz + 95 -1.909941 6 Li px 97 -1.872287 6 Li pz + 42 1.494674 3 H s 24 -1.227611 1 Li dxx + 29 -1.212867 1 Li dzz 112 1.212173 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.582650D-01 + MO Center= 5.7D-02, -2.5D-01, 5.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.656247 2 H s 52 2.664434 4 H s + 123 -1.563012 7 Li s 65 -1.550124 5 Li s + 149 1.478475 8 H s 42 1.187999 3 H s + 14 -0.950417 1 Li s 95 0.858943 6 Li px + 102 0.861419 6 Li s 97 0.842534 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.133039D+00 + MO Center= 2.3D-02, 8.8D-01, 2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.524972 3 H s 148 -2.510736 8 H s + 14 2.343254 1 Li s 102 -2.303335 6 Li s + 94 -1.548576 6 Li s 6 1.511600 1 Li s + 149 -1.238590 8 H s 154 1.231633 8 H px + 47 1.221044 3 H px 42 1.210626 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.151067D+00 + MO Center= 4.8D-05, 5.9D-01, -4.2D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.817186 5 Li dxy 136 -0.801605 7 Li dxy + 139 -0.799350 7 Li dyz 81 0.791963 5 Li dyz + 84 -0.682473 5 Li dxy 142 0.677248 7 Li dxy + 87 -0.669428 5 Li dyz 145 0.667025 7 Li dyz + 9 -0.462719 1 Li pz 7 0.454618 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.160733D+00 + MO Center= -2.8D-03, 3.8D-01, -4.3D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.290404 1 Li s 98 -2.292301 6 Li s + 78 0.885580 5 Li dxy 136 0.868683 7 Li dxy + 139 0.867892 7 Li dyz 81 0.855149 5 Li dyz + 6 0.820166 1 Li s 94 -0.788650 6 Li s + 43 -0.654737 3 H s 150 0.648671 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.166498D+00 + MO Center= 1.7D-02, -2.6D-01, -9.1D-04, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.405138 5 Li s 123 -2.389548 7 Li s + 73 -1.844033 5 Li s 131 1.841407 7 Li s + 69 1.722279 5 Li s 127 -1.693034 7 Li s + 110 -0.734555 6 Li dyz 107 0.718268 6 Li dxy + 22 -0.710338 1 Li dyz 116 0.705461 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.174307D+00 + MO Center= -8.8D-03, 6.4D-01, 8.6D-04, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.530957 5 Li dzz 135 0.530657 7 Li dxx + 77 0.526677 5 Li dxx 140 -0.525116 7 Li dzz + 136 0.463070 7 Li dxy 78 -0.452890 5 Li dxy + 139 0.453871 7 Li dyz 81 -0.450458 5 Li dyz + 22 0.409558 1 Li dyz 19 -0.402694 1 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.177985D+00 + MO Center= -3.1D-03, -3.7D-01, 1.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.412362 7 Li s 69 2.399890 5 Li s + 123 2.129003 7 Li s 65 2.110475 5 Li s + 98 -2.044367 6 Li s 10 -1.996965 1 Li s + 94 -1.910244 6 Li s 6 -1.873172 1 Li s + 131 -1.429634 7 Li s 73 -1.413055 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.188152D+00 + MO Center= 4.0D-02, 8.7D-01, -2.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.949715 4 H s 33 0.916045 2 H s + 123 -0.887772 7 Li s 65 0.875345 5 Li s + 79 0.868638 5 Li dxz 137 -0.849445 7 Li dxz + 80 -0.598835 5 Li dyy 138 0.595653 7 Li dyy + 83 -0.572313 5 Li dxx 88 -0.569360 5 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.199911D+00 + MO Center= 1.6D-01, -4.7D-01, 1.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.123867 1 Li s 94 -2.039091 6 Li s + 115 1.030199 6 Li dyy 27 -1.022540 1 Li dyy + 98 -0.880080 6 Li s 10 0.807673 1 Li s + 127 -0.758843 7 Li s 69 -0.748875 5 Li s + 106 0.643102 6 Li dxx 111 0.628483 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.200196D+00 + MO Center= -2.2D-01, 4.6D-01, -1.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.600363 7 Li s 69 1.579191 5 Li s + 43 -1.241202 3 H s 150 -1.183328 8 H s + 6 1.122486 1 Li s 33 -1.067193 2 H s + 53 -1.047578 4 H s 137 0.964236 7 Li dxz + 79 0.954719 5 Li dxz 14 -0.892973 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.212497D+00 + MO Center= -7.7D-03, -9.5D-01, -9.1D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.859399 1 Li dyz 19 0.837775 1 Li dxy + 107 -0.838350 6 Li dxy 110 0.841033 6 Li dyz + 116 -0.754673 6 Li dyz 113 0.746041 6 Li dxy + 28 0.738383 1 Li dyz 25 -0.725725 1 Li dxy + 9 0.446761 1 Li pz 95 0.445548 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.230519D+00 + MO Center= -1.8D-01, -1.2D+00, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.020774 1 Li s 94 -3.893910 6 Li s + 102 2.622730 6 Li s 14 -2.233605 1 Li s + 98 -1.719779 6 Li s 26 1.613767 1 Li dxz + 114 -1.511912 6 Li dxz 10 1.436841 1 Li s + 20 -1.396732 1 Li dxz 108 1.240702 6 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.234908D+00 + MO Center= 1.6D-01, -4.9D-01, 3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.919110 4 H s 33 1.813692 2 H s + 123 -1.451142 7 Li s 65 -1.349926 5 Li s + 52 -1.132094 4 H s 14 1.110367 1 Li s + 32 -1.098616 2 H s 10 -1.015622 1 Li s + 73 -0.876609 5 Li s 131 -0.858675 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.238508D+00 + MO Center= -3.7D-02, 3.0D-01, 4.1D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.115120 2 H s 65 -1.050112 5 Li s + 137 0.969148 7 Li dxz 143 -0.960325 7 Li dxz + 79 -0.948280 5 Li dxz 85 0.937941 5 Li dxz + 53 -0.917112 4 H s 123 0.876656 7 Li s + 69 -0.584585 5 Li s 127 0.554696 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.258675D+00 + MO Center= -1.3D-01, -2.9D-01, -1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.907655 1 Li s 94 3.839224 6 Li s + 65 3.431479 5 Li s 123 3.426591 7 Li s + 112 -1.638370 6 Li dxx 117 -1.629477 6 Li dzz + 24 -1.607055 1 Li dxx 29 -1.602236 1 Li dzz + 115 -1.405325 6 Li dyy 27 -1.311860 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.260540D+00 + MO Center= -2.3D-02, -3.5D-01, 1.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.716178 6 Li s 115 -0.604183 6 Li dyy + 131 -0.590240 7 Li s 73 -0.577749 5 Li s + 96 -0.569708 6 Li py 27 -0.555367 1 Li dyy + 98 0.545602 6 Li s 124 0.531910 7 Li px + 138 0.534175 7 Li dyy 126 -0.530967 7 Li pz + + Vector 127 Occ=0.000000D+00 E= 1.277666D+00 + MO Center= 1.6D-01, -6.7D-01, 1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.766642 1 Li s 102 -5.530892 6 Li s + 94 1.648951 6 Li s 7 -1.314028 1 Li px + 9 -1.304632 1 Li pz 95 -1.232786 6 Li px + 149 -1.211960 8 H s 97 -1.192899 6 Li pz + 25 -1.089062 1 Li dxy 116 -1.085935 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.279825D+00 + MO Center= -6.5D-02, -9.4D-01, -2.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.581448 1 Li s 18 -0.571514 1 Li dxx + 111 0.567219 6 Li dzz 102 -0.559793 6 Li s + 106 -0.559324 6 Li dxx 23 0.555334 1 Li dzz + 22 0.500926 1 Li dyz 107 0.439274 6 Li dxy + 19 -0.369739 1 Li dxy 139 0.352579 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.288996D+00 + MO Center= 1.3D-02, -1.5D-01, 1.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.244092 5 Li s 123 -2.241329 7 Li s + 83 -0.981960 5 Li dxx 146 0.981730 7 Li dzz + 88 -0.961722 5 Li dzz 141 0.960146 7 Li dxx + 80 -0.902177 5 Li dyy 138 0.899142 7 Li dyy + 86 -0.842963 5 Li dyy 144 0.841774 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.350858D+00 + MO Center= -1.5D-02, -9.0D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.099144 7 Li s 65 3.062744 5 Li s + 131 1.191205 7 Li s 73 -1.156939 5 Li s + 144 1.016433 7 Li dyy 86 -1.009300 5 Li dyy + 83 -0.969656 5 Li dxx 88 -0.969271 5 Li dzz + 141 0.969902 7 Li dxx 146 0.965456 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.360673D+00 + MO Center= 1.7D-02, -5.0D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.259326 5 Li s 127 2.256635 7 Li s + 102 1.879842 6 Li s 73 -1.698367 5 Li s + 98 -1.695887 6 Li s 131 -1.681994 7 Li s + 10 -1.663096 1 Li s 14 1.509795 1 Li s + 6 -1.378446 1 Li s 65 1.375180 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.375285D+00 + MO Center= 2.2D-02, 1.4D+00, 2.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.119879 8 H s 41 4.022851 3 H s + 94 -2.284970 6 Li s 14 2.222533 1 Li s + 47 2.186318 3 H px 154 2.174625 8 H px + 49 2.151234 3 H pz 156 2.143079 8 H pz + 43 -1.970272 3 H s 102 -1.923192 6 Li s + + Vector 133 Occ=0.000000D+00 E= 1.539014D+00 + MO Center= 4.1D-02, 2.1D-01, -8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.789966 5 Li s 123 13.040062 7 Li s + 6 9.618901 1 Li s 94 9.078400 6 Li s + 83 -4.795124 5 Li dxx 88 -4.801766 5 Li dzz + 86 -4.691401 5 Li dyy 141 -4.546720 7 Li dxx + 146 -4.561193 7 Li dzz 144 -4.435163 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.541289D+00 + MO Center= -4.8D-02, 9.9D-01, 7.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.012775 7 Li s 65 16.433328 5 Li s + 144 5.763017 7 Li dyy 146 5.613991 7 Li dzz + 86 -5.571099 5 Li dyy 141 5.586288 7 Li dxx + 83 -5.403345 5 Li dxx 88 -5.389426 5 Li dzz + 119 2.899955 7 Li s 135 2.815585 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.599917D+00 + MO Center= -2.3D-02, -6.3D-01, -2.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.496170 1 Li s 94 14.378388 6 Li s + 65 -9.634455 5 Li s 123 -9.679673 7 Li s + 27 -5.283062 1 Li dyy 115 -5.288570 6 Li dyy + 24 -5.092046 1 Li dxx 29 -5.094711 1 Li dzz + 112 -5.019087 6 Li dxx 117 -5.016930 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.610785D+00 + MO Center= -2.6D-03, -1.3D+00, -9.8D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.564028 6 Li s 6 16.178357 1 Li s + 112 6.347288 6 Li dxx 117 6.321520 6 Li dzz + 24 -6.250677 1 Li dxx 29 -6.231228 1 Li dzz + 115 5.871125 6 Li dyy 27 -5.707941 1 Li dyy + 14 5.112257 1 Li s 102 -5.054519 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.307863D+00 + MO Center= 4.6D-02, 1.8D+00, 5.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.796639 3 H s 148 -3.795360 8 H s + 42 -2.073147 3 H s 149 2.026506 8 H s + 43 1.724581 3 H s 150 -1.680829 8 H s + 40 -1.152786 3 H s 147 1.148626 8 H s + 47 0.797857 3 H px 154 0.796076 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.357640D+00 + MO Center= -2.9D-02, -9.4D-01, -7.5D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.328251 2 H s 52 2.304125 4 H s + 33 -1.930058 2 H s 53 -1.912619 4 H s + 31 -1.880220 2 H s 51 -1.859917 4 H s + 65 1.186862 5 Li s 123 1.178561 7 Li s + 30 1.144953 2 H s 50 1.132587 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.376442D+00 + MO Center= -9.3D-03, -1.1D+00, -3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.562348 4 H s 32 2.530263 2 H s + 51 1.916890 4 H s 31 -1.894282 2 H s + 53 1.612331 4 H s 33 -1.591162 2 H s + 50 -1.161333 4 H s 30 1.147874 2 H s + 131 -1.069427 7 Li s 73 1.056872 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.413682D+00 + MO Center= 4.2D-02, 1.7D+00, 5.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.925964 5 Li s 127 -1.924562 7 Li s + 43 1.863223 3 H s 150 1.768888 8 H s + 41 1.623703 3 H s 42 -1.621915 3 H s + 148 1.614003 8 H s 149 -1.603543 8 H s + 65 -1.381210 5 Li s 123 -1.383907 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.251561D+00 + MO Center= 4.6D-02, 1.8D+00, 5.3D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.851776 8 H s 41 0.845552 3 H s + 65 0.789831 5 Li s 123 0.789879 7 Li s + 69 -0.748621 5 Li s 127 -0.748978 7 Li s + 43 0.656391 3 H s 150 0.623769 8 H s + 42 -0.530301 3 H s 149 -0.532411 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.579518D+00 + MO Center= 3.4D-02, 1.4D+00, 4.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.224703 1 Li s 94 1.182287 6 Li s + 42 1.063426 3 H s 149 1.051854 8 H s + 45 0.828200 3 H py 152 0.813118 8 H py + 14 -0.663943 1 Li s 73 0.625166 5 Li s + 131 0.627972 7 Li s 126 0.614704 7 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.607368D+00 + MO Center= 4.4D-02, 1.7D+00, 4.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624336 3 H pz 153 -0.625703 8 H pz + 44 0.615740 3 H px 151 0.615199 8 H px + 65 0.558920 5 Li s 123 -0.560920 7 Li s + 49 0.440968 3 H pz 156 0.442115 8 H pz + 47 -0.435497 3 H px 154 -0.434322 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.801056D+00 + MO Center= -2.1D-02, -6.6D-01, -5.2D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.525906 1 Li s 102 -1.509845 6 Li s + 98 -0.725671 6 Li s 10 0.695327 1 Li s + 6 -0.634420 1 Li s 94 0.607983 6 Li s + 34 0.589706 2 H px 54 0.583880 4 H px + 36 0.578961 2 H pz 56 0.574122 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.809698D+00 + MO Center= -2.3D-02, -9.3D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.370327 2 H s 52 -1.370368 4 H s + 123 -0.708872 7 Li s 65 0.702878 5 Li s + 35 -0.581643 2 H py 55 0.578316 4 H py + 56 0.491217 4 H pz 34 -0.482274 2 H px + 36 0.472108 2 H pz 54 -0.463774 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.855974D+00 + MO Center= -1.4D-02, -1.0D+00, -3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.651741 2 H px 56 -0.645386 4 H pz + 54 -0.639227 4 H px 36 0.624937 2 H pz + 37 -0.504270 2 H px 59 0.499435 4 H pz + 57 0.494643 4 H px 39 -0.483521 2 H pz + 97 0.364886 6 Li pz 95 -0.358531 6 Li px + + Vector 147 Occ=0.000000D+00 E= 3.886607D+00 + MO Center= 9.9D-02, -7.8D-01, -1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.061555 2 H s 52 1.057113 4 H s + 55 -0.922069 4 H py 65 -0.863608 5 Li s + 123 -0.856694 7 Li s 35 -0.823987 2 H py + 58 0.761901 4 H py 38 0.682074 2 H py + 67 0.576644 5 Li py 125 0.509613 7 Li py + + Vector 148 Occ=0.000000D+00 E= 3.886714D+00 + MO Center= -1.4D-01, -9.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.746911 2 H py 55 -0.624166 4 H py + 38 -0.611676 2 H py 58 0.509770 4 H py + 125 -0.485085 7 Li py 36 0.453646 2 H pz + 54 -0.437020 4 H px 67 0.406235 5 Li py + 34 -0.373677 2 H px 56 0.374564 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.892446D+00 + MO Center= 3.9D-02, 1.6D+00, 4.5D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.640828 3 H pz 44 0.631266 3 H px + 153 0.632399 8 H pz 151 -0.622982 8 H px + 49 0.530628 3 H pz 156 -0.525885 8 H pz + 47 -0.522889 3 H px 154 0.517842 8 H px + 97 -0.183518 6 Li pz 95 0.180496 6 Li px + + Vector 150 Occ=0.000000D+00 E= 3.939343D+00 + MO Center= -3.6D-02, -8.6D-01, -4.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.019947 4 H s 32 1.010310 2 H s + 14 0.842440 1 Li s 36 0.665687 2 H pz + 54 0.660444 4 H px 65 -0.624389 5 Li s + 123 -0.619519 7 Li s 7 -0.611350 1 Li px + 9 -0.603561 1 Li pz 94 -0.597253 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.949763D+00 + MO Center= 6.5D-02, 1.2D+00, 6.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.581952 6 Li s 14 3.452455 1 Li s + 95 -1.047013 6 Li px 97 -1.028711 6 Li pz + 7 -0.879466 1 Li px 152 -0.882776 8 H py + 9 -0.866388 1 Li pz 45 0.784520 3 H py + 155 0.783187 8 H py 112 0.745293 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.330196D+00 + MO Center= 8.0D-02, 9.3D-01, -5.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.326253 5 Li s 123 -3.188272 7 Li s + 60 -1.164439 5 Li s 118 1.114315 7 Li s + 61 0.913847 5 Li s 86 -0.891170 5 Li dyy + 83 -0.880603 5 Li dxx 88 -0.880998 5 Li dzz + 119 -0.873601 7 Li s 144 0.855187 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.333382D+00 + MO Center= -6.5D-02, 8.8D-01, 8.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.162873 7 Li s 65 3.018468 5 Li s + 118 -1.164567 7 Li s 60 -1.113665 5 Li s + 119 0.942548 7 Li s 61 0.902444 5 Li s + 144 -0.820117 7 Li dyy 86 -0.781254 5 Li dyy + 141 -0.742943 7 Li dxx 138 -0.737992 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.343060D+00 + MO Center= -2.1D-02, -1.3D+00, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.218700 1 Li s 94 -3.211370 6 Li s + 1 -1.142546 1 Li s 89 1.144582 6 Li s + 2 0.924610 1 Li s 90 -0.927514 6 Li s + 27 -0.744655 1 Li dyy 115 0.739413 6 Li dyy + 117 0.718640 6 Li dzz 24 -0.712933 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.405688D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.129821 6 Li s 6 3.110815 1 Li s + 1 -1.121078 1 Li s 89 -1.125802 6 Li s + 2 0.900314 1 Li s 90 0.903988 6 Li s + 24 -0.797748 1 Li dxx 117 -0.801466 6 Li dzz + 29 -0.797371 1 Li dzz 112 -0.800938 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.643707D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.281182 3 H s 149 -1.284329 8 H s + 41 1.091799 3 H s 148 -1.095760 8 H s + 47 0.928074 3 H px 154 0.931562 8 H px + 49 0.913494 3 H pz 156 0.917773 8 H pz + 43 -0.878291 3 H s 150 0.859631 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.792512D+00 + Vector 1 Occ=1.000000D+00 E=-1.792511D+00 MO Center= 1.6D+00, 9.5D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587299 5 Li s 61 0.434880 5 Li s + 60 0.587300 5 Li s 61 0.434880 5 Li s + 65 0.094983 5 Li s 83 -0.040481 5 Li dxx + 88 -0.040515 5 Li dzz 86 -0.039447 5 Li dyy + 131 0.026261 7 Li s Vector 2 Occ=1.000000D+00 E=-1.792358D+00 MO Center= -1.6D+00, 9.3D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587293 7 Li s 119 0.434908 7 Li s + 123 0.094908 7 Li s 141 -0.040292 7 Li dxx + 146 -0.040433 7 Li dzz 144 -0.039382 7 Li dyy + 73 0.027469 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.762973D+00 + Vector 3 Occ=1.000000D+00 E=-1.762972D+00 MO Center= -9.5D-01, -1.3D+00, -9.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.561921 1 Li s 2 0.414886 1 Li s - 89 0.170816 6 Li s + 1 0.561875 1 Li s 2 0.414852 1 Li s + 89 0.170968 6 Li s 90 0.127033 6 Li s + 6 0.097205 1 Li s 24 -0.042552 1 Li dxx + 29 -0.042523 1 Li dzz 27 -0.042071 1 Li dyy + 94 0.030112 6 Li s 10 0.027419 1 Li s Vector 4 Occ=1.000000D+00 E=-1.762753D+00 MO Center= 9.0D-01, -1.3D+00, 8.8D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.562019 6 Li s 90 0.414366 6 Li s - 1 -0.171146 1 Li s + 89 0.561973 6 Li s 90 0.414332 6 Li s + 1 -0.171299 1 Li s 2 -0.125497 1 Li s + 94 0.097176 6 Li s 112 -0.044801 6 Li dxx + 117 -0.044678 6 Li dzz 115 -0.042684 6 Li dyy + 98 0.031498 6 Li s 6 -0.028985 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.224731D-01 + Vector 5 Occ=1.000000D+00 E=-4.224755D-01 MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241200 3 H s 148 0.240560 8 H s - 42 0.187509 3 H s 149 0.187567 8 H s - 40 0.172743 3 H s 147 0.172745 8 H s + 41 0.241200 3 H s 148 0.240561 8 H s + 42 0.187504 3 H s 149 0.187563 8 H s + 40 0.172742 3 H s 147 0.172744 8 H s + 69 0.107456 5 Li s 127 0.107461 7 Li s + 65 0.103503 5 Li s 123 0.103415 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.798692D-01 + Vector 6 Occ=1.000000D+00 E=-2.798715D-01 MO Center= -1.7D-02, -9.7D-01, -2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.250852 2 H s 52 0.251864 4 H s - 6 0.176382 1 Li s 94 0.175747 6 Li s - 31 0.174061 2 H s 51 0.174649 4 H s + 32 0.250847 2 H s 52 0.251861 4 H s + 6 0.176382 1 Li s 94 0.175746 6 Li s + 31 0.174062 2 H s 51 0.174650 4 H s + 30 0.115367 2 H s 50 0.115723 4 H s + 65 0.105730 5 Li s 123 0.105571 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.514260D-01 + Vector 7 Occ=1.000000D+00 E=-2.514283D-01 MO Center= -2.3D-02, -9.5D-01, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298463 2 H s 52 -0.298031 4 H s - 31 0.195369 2 H s 51 -0.194903 4 H s - 65 -0.161061 5 Li s 123 0.161519 7 Li s + 32 0.298461 2 H s 52 -0.298028 4 H s + 31 0.195370 2 H s 51 -0.194904 4 H s + 65 -0.161060 5 Li s 123 0.161518 7 Li s + 30 0.126693 2 H s 50 -0.126367 4 H s + 61 0.055637 5 Li s 119 -0.055860 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.589218D-01 + Vector 8 Occ=0.000000D+00 E=-1.589214D-01 MO Center= 7.3D-01, 1.8D+00, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.476768 5 Li s 127 0.315364 7 Li s - 65 0.311342 5 Li s 123 0.206706 7 Li s - 67 0.171717 5 Li py + 69 0.476737 5 Li s 127 0.315318 7 Li s + 65 0.311357 5 Li s 123 0.206690 7 Li s + 67 0.171675 5 Li py 66 0.131364 5 Li px + 68 -0.128768 5 Li pz 125 0.105749 7 Li py + 61 -0.101063 5 Li s 126 0.097930 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.585853D-01 + Vector 9 Occ=0.000000D+00 E=-1.585849D-01 MO Center= -6.9D-01, 1.9D+00, 7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.539183 7 Li s 69 -0.401830 5 Li s - 123 0.346790 7 Li s 65 -0.258333 5 Li s - 125 0.210847 7 Li py 67 -0.164281 5 Li py + 127 0.539106 7 Li s 69 -0.401733 5 Li s + 123 0.346806 7 Li s 65 -0.258326 5 Li s + 125 0.210824 7 Li py 67 -0.164260 5 Li py + 126 0.124276 7 Li pz 131 0.116222 7 Li s + 124 -0.114470 7 Li px 119 -0.107308 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.464551D-01 + Vector 10 Occ=0.000000D+00 E=-1.464556D-01 MO Center= 1.9D-02, -3.7D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.501915 3 H s 150 -0.503494 8 H s - 6 0.261633 1 Li s 94 -0.261127 6 Li s - 10 0.200111 1 Li s 98 -0.197008 6 Li s + 43 0.501924 3 H s 150 -0.503490 8 H s + 6 0.261677 1 Li s 94 -0.261176 6 Li s + 10 0.199384 1 Li s 98 -0.196261 6 Li s + 26 0.110076 1 Li dxz 114 -0.108792 6 Li dxz + 11 -0.108187 1 Li px 99 -0.107999 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.329447D-01 + Vector 11 Occ=0.000000D+00 E=-1.329428D-01 MO Center= -6.3D-02, -2.2D+00, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.458947 1 Li s 98 0.452566 6 Li s - 33 -0.427674 2 H s 53 -0.428059 4 H s - 102 0.299133 6 Li s 14 0.286656 1 Li s - 73 -0.235011 5 Li s 131 -0.234874 7 Li s - 6 0.200174 1 Li s 94 0.195941 6 Li s + 10 0.458565 1 Li s 98 0.452063 6 Li s + 33 -0.427630 2 H s 53 -0.428012 4 H s + 102 0.299894 6 Li s 14 0.287239 1 Li s + 73 -0.235928 5 Li s 131 -0.235902 7 Li s + 6 0.200251 1 Li s 94 0.196024 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.128649D-01 + Vector 12 Occ=0.000000D+00 E=-1.128619D-01 MO Center= 2.3D-02, -1.6D-01, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.153814 3 H s 150 -1.157975 8 H s - 98 0.979706 6 Li s 10 -0.966322 1 Li s - 14 -0.760888 1 Li s 102 0.754075 6 Li s - 70 -0.192422 5 Li px 130 -0.188428 7 Li pz - 128 -0.182756 7 Li px 72 -0.180821 5 Li pz + 43 1.153546 3 H s 150 -1.157751 8 H s + 98 0.979892 6 Li s 10 -0.966661 1 Li s + 14 -0.759558 1 Li s 102 0.752928 6 Li s + 70 -0.192662 5 Li px 130 -0.188663 7 Li pz + 128 -0.182947 7 Li px 72 -0.181008 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.036418D-01 + Vector 13 Occ=0.000000D+00 E=-1.036371D-01 MO Center= 3.6D-04, 4.5D-01, 5.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.363211 7 Li px 72 0.357336 5 Li pz - 70 0.352321 5 Li px 130 -0.347421 7 Li pz + 128 -0.363541 7 Li px 72 0.357653 5 Li pz + 70 0.352657 5 Li px 130 -0.347752 7 Li pz + 13 0.149930 1 Li pz 11 -0.148847 1 Li px + 101 -0.148877 6 Li pz 99 0.145895 6 Li px + 17 0.089299 1 Li pz 15 -0.088104 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.028251D-01 + Vector 14 Occ=0.000000D+00 E=-1.028165D-01 MO Center= -4.4D-02, -1.4D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.482348 1 Li py 100 0.471236 6 Li py - 98 0.336288 6 Li s 10 0.268366 1 Li s - 43 -0.268788 3 H s 150 -0.260243 8 H s - 53 -0.213970 4 H s 33 -0.212395 2 H s - 71 -0.151330 5 Li py 129 -0.150165 7 Li py + 12 0.483157 1 Li py 100 0.472049 6 Li py + 98 0.337463 6 Li s 10 0.269565 1 Li s + 43 -0.268579 3 H s 150 -0.260024 8 H s + 53 -0.213624 4 H s 33 -0.212049 2 H s + 71 -0.151535 5 Li py 129 -0.150372 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.734889D-02 + Vector 15 Occ=0.000000D+00 E=-9.732571D-02 MO Center= 6.4D-02, 1.7D+00, 2.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.741621 6 Li s 14 0.734835 1 Li s - 131 -0.737655 7 Li s 73 -0.731081 5 Li s - 53 -0.607618 4 H s 33 -0.600640 2 H s - 71 -0.494102 5 Li py 129 -0.492739 7 Li py - 72 -0.361647 5 Li pz 128 -0.350120 7 Li px + 102 0.754421 6 Li s 14 0.748707 1 Li s + 131 -0.750321 7 Li s 73 -0.743548 5 Li s + 53 -0.610745 4 H s 33 -0.603722 2 H s + 71 -0.496944 5 Li py 129 -0.495576 7 Li py + 72 -0.363176 5 Li pz 128 -0.351598 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.254747D-02 - MO Center= -2.2D-02, -5.2D-01, 1.7D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.252625D-02 + MO Center= -2.2D-02, -5.1D-01, 1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.831963 5 Li s 131 -0.819527 7 Li s - 33 0.689563 2 H s 53 -0.682542 4 H s - 129 0.439458 7 Li py 69 -0.432506 5 Li s - 127 0.432827 7 Li s 71 -0.430352 5 Li py - 72 -0.401627 5 Li pz 128 0.397443 7 Li px + 73 0.853768 5 Li s 131 -0.841348 7 Li s + 33 0.692333 2 H s 53 -0.685237 4 H s + 129 0.440852 7 Li py 69 -0.434204 5 Li s + 127 0.434587 7 Li s 71 -0.431671 5 Li py + 72 -0.402925 5 Li pz 128 0.398770 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.236517D-02 - MO Center= 5.8D-02, 6.0D-01, 4.7D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.223446D-02 + MO Center= 5.8D-02, 5.9D-01, 4.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.440556 5 Li s 131 3.436678 7 Li s - 14 -2.695650 1 Li s 102 -2.593537 6 Li s - 98 -1.300288 6 Li s 10 -1.263354 1 Li s - 75 -0.679947 5 Li py 133 -0.677403 7 Li py - 71 -0.556336 5 Li py 129 -0.558514 7 Li py + 73 3.375536 5 Li s 131 3.370210 7 Li s + 14 -2.635039 1 Li s 102 -2.528536 6 Li s + 98 -1.311316 6 Li s 10 -1.273015 1 Li s + 75 -0.676177 5 Li py 133 -0.673555 7 Li py + 71 -0.554187 5 Li py 129 -0.556603 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.039532D-02 - MO Center= -5.1D-02, -1.1D+00, -4.1D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.035534D-02 + MO Center= -5.2D-02, -1.1D+00, -4.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.641866 1 Li pz 11 0.632024 1 Li px - 101 -0.622993 6 Li pz 99 0.613493 6 Li px - 33 0.561331 2 H s 53 -0.561025 4 H s - 72 0.515037 5 Li pz 128 -0.506375 7 Li px - 130 0.491073 7 Li pz 70 -0.481327 5 Li px + 13 -0.645736 1 Li pz 11 0.635877 1 Li px + 101 -0.626805 6 Li pz 99 0.617249 6 Li px + 33 0.568345 2 H s 53 -0.568107 4 H s + 72 0.515599 5 Li pz 131 -0.509994 7 Li s + 128 -0.507163 7 Li px 130 0.491774 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.730216D-02 - MO Center= -4.5D-02, 5.5D-01, -4.1D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.717452D-02 + MO Center= -4.6D-02, 5.4D-01, -4.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.067863 1 Li s 102 -2.004194 6 Li s - 150 1.893267 8 H s 43 -1.861967 3 H s - 10 -1.191888 1 Li s 98 1.190773 6 Li s - 128 -0.580812 7 Li px 70 -0.573366 5 Li px - 72 -0.571141 5 Li pz 130 -0.562215 7 Li pz + 14 2.270599 1 Li s 102 -2.202230 6 Li s + 150 1.914518 8 H s 43 -1.883372 3 H s + 10 -1.212332 1 Li s 98 1.211608 6 Li s + 128 -0.590535 7 Li px 70 -0.583164 5 Li px + 72 -0.580770 5 Li pz 130 -0.571855 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.157264D-02 - MO Center= 1.3D-02, -1.1D+00, 7.5D-03, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.152209D-02 + MO Center= 1.3D-02, -1.1D+00, 7.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.073172 6 Li pz 103 -1.057800 6 Li px - 17 -1.052289 1 Li pz 101 1.053219 6 Li pz - 13 -1.038027 1 Li pz 15 1.034525 1 Li px - 99 -1.038031 6 Li px 11 1.020587 1 Li px - 70 0.678926 5 Li px 128 -0.673564 7 Li px + 101 1.058164 6 Li pz 105 1.053592 6 Li pz + 13 -1.042902 1 Li pz 99 -1.042964 6 Li px + 17 -1.032995 1 Li pz 103 -1.037993 6 Li px + 11 1.025376 1 Li px 15 1.015940 1 Li px + 70 0.681287 5 Li px 128 -0.675846 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.848271D-02 - MO Center= -5.1D-01, -7.5D-01, -5.3D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-5.831643D-02 + MO Center= -4.6D-01, -1.0D+00, -4.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.613190 1 Li s 73 -1.512316 5 Li s - 131 -1.508049 7 Li s 150 -1.232889 8 H s - 69 0.999324 5 Li s 127 0.993353 7 Li s - 98 -0.987834 6 Li s 15 0.836061 1 Li px - 17 0.817196 1 Li pz 12 -0.796514 1 Li py + 14 3.669772 1 Li s 102 -1.693264 6 Li s + 150 -1.433461 8 H s 12 -1.095714 1 Li py + 98 -0.976565 6 Li s 100 0.972993 6 Li py + 104 0.972391 6 Li py 73 -0.942893 5 Li s + 131 -0.941530 7 Li s 15 0.916341 1 Li px - Vector 22 Occ=0.000000D+00 E=-5.840422D-02 - MO Center= 5.0D-01, -1.0D+00, 4.7D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-5.822259D-02 + MO Center= 4.5D-01, -7.7D-01, 4.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.017343 6 Li s 43 -1.407241 3 H s - 73 -1.339609 5 Li s 131 -1.332022 7 Li s - 14 -1.196381 1 Li s 16 0.996949 1 Li py - 103 -0.966032 6 Li px 105 -0.959032 6 Li pz - 10 -0.941073 1 Li s 100 -0.933855 6 Li py + 102 3.576781 6 Li s 73 -1.931678 5 Li s + 131 -1.925988 7 Li s 43 -1.277316 3 H s + 69 1.103031 5 Li s 127 1.096900 7 Li s + 10 -0.964291 1 Li s 103 -0.770587 6 Li px + 105 -0.762122 6 Li pz 16 0.729828 1 Li py - Vector 23 Occ=0.000000D+00 E=-5.685093D-02 - MO Center= 4.5D-02, 3.6D+00, 8.9D-02, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.661671D-02 + MO Center= 4.5D-02, 3.6D+00, 9.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.340303 7 Li s 73 1.277986 5 Li s - 127 0.602354 7 Li s 69 -0.594454 5 Li s - 71 0.520011 5 Li py 129 -0.516929 7 Li py - 75 0.480917 5 Li py 133 -0.471099 7 Li py - 33 -0.450275 2 H s 53 0.436363 4 H s + 131 -1.430424 7 Li s 73 1.360738 5 Li s + 127 0.628924 7 Li s 69 -0.619651 5 Li s + 71 0.538324 5 Li py 129 -0.535302 7 Li py + 33 -0.465730 2 H s 53 0.450422 4 H s + 75 0.450009 5 Li py 133 -0.439009 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.260736D-02 - MO Center= 2.0D-01, -6.9D-01, 2.0D-01, r^2= 5.1D+01 + Vector 24 Occ=0.000000D+00 E=-5.232253D-02 + MO Center= 1.9D-01, -6.5D-01, 2.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.091118 6 Li s 14 9.032609 1 Li s - 73 -8.646587 5 Li s 131 -8.612978 7 Li s - 10 2.191875 1 Li s 98 2.044621 6 Li s - 75 1.905219 5 Li py 133 1.891198 7 Li py - 134 1.365343 7 Li pz 74 1.336999 5 Li px + 102 9.301466 6 Li s 14 9.148630 1 Li s + 73 -8.804598 5 Li s 131 -8.771705 7 Li s + 10 2.246585 1 Li s 98 2.076441 6 Li s + 75 1.916042 5 Li py 133 1.902207 7 Li py + 134 1.387075 7 Li pz 74 1.358382 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.074634D-02 - MO Center= -3.0D-01, -2.6D-01, -2.9D-01, r^2= 3.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.059538D-02 + MO Center= -3.0D-01, -2.3D-01, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.994270 8 H s 43 4.861708 3 H s - 14 3.129725 1 Li s 102 -2.881871 6 Li s - 98 1.004377 6 Li s 10 -0.918296 1 Li s - 70 0.581011 5 Li px 128 0.576597 7 Li px - 130 0.571929 7 Li pz 72 0.566513 5 Li pz + 150 -5.009188 8 H s 43 4.867739 3 H s + 14 3.585639 1 Li s 102 -3.216153 6 Li s + 98 1.085409 6 Li s 10 -0.978214 1 Li s + 70 0.580041 5 Li px 128 0.573552 7 Li px + 130 0.570986 7 Li pz 72 0.563534 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.607750D-02 - MO Center= 8.1D-03, -3.5D-02, 8.8D-03, r^2= 6.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.555658D-02 + MO Center= 5.0D-02, -9.0D-01, 4.5D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.132196 1 Li s 131 -1.091887 7 Li s - 73 -1.051660 5 Li s 102 0.929206 6 Li s - 98 0.922508 6 Li s 10 0.882423 1 Li s - 75 0.866884 5 Li py 133 0.867461 7 Li py - 15 0.815298 1 Li px 17 0.803976 1 Li pz + 14 4.956194 1 Li s 73 -4.702322 5 Li s + 131 -4.712911 7 Li s 102 4.546254 6 Li s + 98 1.816967 6 Li s 10 1.747897 1 Li s + 33 -1.610839 2 H s 53 -1.615043 4 H s + 15 1.269560 1 Li px 75 1.262140 5 Li py - Vector 27 Occ=0.000000D+00 E=-4.545265D-02 - MO Center= 7.5D-02, -1.8D+00, 7.4D-02, r^2= 4.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.518528D-02 + MO Center= 1.6D-02, -1.0D+00, 2.6D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.766614 1 Li s 73 -11.369378 5 Li s - 102 11.403526 6 Li s 131 -11.277772 7 Li s - 104 2.942279 6 Li py 33 -2.909755 2 H s - 53 -2.895008 4 H s 16 2.867934 1 Li py - 98 2.807007 6 Li s 10 2.759646 1 Li s + 14 10.291882 1 Li s 73 -9.978772 5 Li s + 102 10.022425 6 Li s 131 -9.833597 7 Li s + 104 2.794842 6 Li py 16 2.743916 1 Li py + 33 -2.511987 2 H s 53 -2.489064 4 H s + 98 2.334763 6 Li s 10 2.295463 1 Li s - Vector 28 Occ=0.000000D+00 E=-4.538738D-02 - MO Center= -2.8D-02, 4.7D-01, -2.8D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.506927D-02 + MO Center= -3.0D-02, 4.6D-01, -3.1D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.789614 7 Li pz 74 0.783631 5 Li px - 76 0.750369 5 Li pz 132 -0.745032 7 Li px - 103 0.395883 6 Li px 105 -0.387264 6 Li pz - 15 -0.327130 1 Li px 17 0.314042 1 Li pz - 131 0.304027 7 Li s 13 -0.198701 1 Li pz + 134 -0.788345 7 Li pz 74 0.781508 5 Li px + 76 0.734803 5 Li pz 132 -0.726889 7 Li px + 103 0.407650 6 Li px 105 -0.399765 6 Li pz + 131 0.363047 7 Li s 15 -0.327916 1 Li px + 17 0.314856 1 Li pz 13 -0.197610 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.354073D-02 - MO Center= -1.9D-02, -1.1D+00, -3.7D-02, r^2= 4.2D+01 + Vector 29 Occ=0.000000D+00 E=-4.336983D-02 + MO Center= -1.5D-02, -1.0D+00, -3.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.101923 7 Li s 73 16.889994 5 Li s - 69 4.166441 5 Li s 127 -4.183303 7 Li s - 53 -2.587620 4 H s 33 2.559167 2 H s - 134 2.453718 7 Li pz 74 -2.375759 5 Li px - 76 2.363259 5 Li pz 132 -2.360263 7 Li px + 131 -16.852956 7 Li s 73 16.638720 5 Li s + 69 4.247319 5 Li s 127 -4.265884 7 Li s + 53 -2.579136 4 H s 33 2.545531 2 H s + 134 2.382331 7 Li pz 74 -2.306124 5 Li px + 75 -2.296075 5 Li py 76 2.294375 5 Li pz - Vector 30 Occ=0.000000D+00 E=-4.257641D-02 - MO Center= -2.2D-02, -1.2D-01, -2.5D-02, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.210137D-02 + MO Center= -1.2D-02, -1.5D-01, -1.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.506299 6 Li s 14 3.286487 1 Li s - 150 2.899052 8 H s 43 -2.792343 3 H s - 98 -1.269928 6 Li s 10 1.167794 1 Li s - 132 0.927158 7 Li px 74 0.912360 5 Li px - 76 0.907021 5 Li pz 134 0.889351 7 Li pz + 102 -3.633655 6 Li s 14 3.491232 1 Li s + 150 2.856633 8 H s 43 -2.755762 3 H s + 98 -1.299819 6 Li s 10 1.219327 1 Li s + 132 0.914365 7 Li px 74 0.908091 5 Li px + 76 0.898154 5 Li pz 134 0.891415 7 Li pz - Vector 31 Occ=0.000000D+00 E=-4.008812D-02 - MO Center= 6.0D-02, 9.6D-01, 1.9D-02, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.921519D-02 + MO Center= 8.9D-02, 9.8D-01, -1.0D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.590035 1 Li s 73 -10.307601 5 Li s - 131 -10.219835 7 Li s 102 10.114775 6 Li s - 75 2.473420 5 Li py 133 2.436651 7 Li py - 104 1.894685 6 Li py 16 1.869839 1 Li py - 134 0.885320 7 Li pz 74 0.868047 5 Li px + 14 10.611054 1 Li s 73 -10.309022 5 Li s + 131 -10.266536 7 Li s 102 10.143779 6 Li s + 75 2.482699 5 Li py 133 2.437983 7 Li py + 104 1.895427 6 Li py 16 1.876125 1 Li py + 134 0.907003 7 Li pz 74 0.874715 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.922054D-02 - MO Center= -1.8D-02, -5.5D-01, 3.5D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.858081D-02 + MO Center= -4.7D-02, -6.3D-01, 6.0D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.061860 5 Li s 131 -1.971650 7 Li s - 133 -1.497641 7 Li py 75 1.462219 5 Li py - 76 1.336144 5 Li pz 69 -1.329327 5 Li s - 127 1.330204 7 Li s 132 -1.301131 7 Li px - 74 -1.276337 5 Li px 134 1.281774 7 Li pz + 73 2.778173 5 Li s 131 -2.609331 7 Li s + 76 1.401824 5 Li pz 133 -1.372904 7 Li py + 132 -1.360010 7 Li px 74 -1.344771 5 Li px + 134 1.345552 7 Li pz 75 1.317513 5 Li py + 69 -1.156625 5 Li s 127 1.154937 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.844577D-02 - MO Center= 5.2D-03, -8.6D-02, 5.1D-03, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.791335D-02 + MO Center= 2.0D-03, -8.6D-02, 7.9D-04, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.250587 6 Li s 14 53.391296 1 Li s - 15 7.722014 1 Li px 17 7.627365 1 Li pz - 103 7.661376 6 Li px 105 7.507477 6 Li pz - 104 -5.175326 6 Li py 16 4.514168 1 Li py - 132 2.659982 7 Li px 76 2.616199 5 Li pz + 102 -54.419764 6 Li s 14 53.621778 1 Li s + 15 7.720173 1 Li px 17 7.623463 1 Li pz + 103 7.646378 6 Li px 105 7.496818 6 Li pz + 104 -5.263179 6 Li py 16 4.616145 1 Li py + 132 2.699553 7 Li px 76 2.656974 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.466316D-02 - MO Center= -4.3D-02, -8.9D-01, -5.3D-02, r^2= 7.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.401092D-02 + MO Center= -6.1D-02, -9.4D-01, -7.0D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.053817 7 Li s 73 12.924019 5 Li s - 75 -4.307935 5 Li py 133 4.323785 7 Li py - 17 3.331987 1 Li pz 15 -3.237515 1 Li px - 105 3.133738 6 Li pz 103 -3.071209 6 Li px - 69 -2.603532 5 Li s 127 2.605030 7 Li s + 131 -12.820527 7 Li s 73 12.692617 5 Li s + 75 -4.277333 5 Li py 133 4.293601 7 Li py + 17 3.352044 1 Li pz 15 -3.281762 1 Li px + 105 3.065390 6 Li pz 103 -3.027830 6 Li px + 69 -2.553476 5 Li s 127 2.554617 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.372735D-02 - MO Center= 5.0D-02, -3.9D-01, -2.1D-02, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.318749D-02 + MO Center= 5.4D-02, -3.7D-01, 4.1D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.837122 6 Li px 17 4.693102 1 Li pz - 105 -3.748833 6 Li pz 15 -3.503253 1 Li px - 76 -3.124765 5 Li pz 74 -3.097607 5 Li px - 132 2.827887 7 Li px 134 2.697781 7 Li pz - 102 -2.238098 6 Li s 14 2.214819 1 Li s + 103 4.409941 6 Li px 17 4.246956 1 Li pz + 105 -4.247340 6 Li pz 15 -3.955226 1 Li px + 74 -2.998022 5 Li px 76 -2.961696 5 Li pz + 132 2.954592 7 Li px 134 2.892635 7 Li pz + 101 0.779463 6 Li pz 99 -0.745625 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.368362D-02 - MO Center= -6.3D-02, -1.5D+00, 1.4D-03, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.284050D-02 + MO Center= -3.2D-02, -1.5D+00, -2.7D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.660024 1 Li s 102 -20.438904 6 Li s - 105 5.774482 6 Li pz 15 5.742749 1 Li px - 103 4.930611 6 Li px 17 4.742345 1 Li pz - 16 -3.702368 1 Li py 104 3.400799 6 Li py - 132 -1.987719 7 Li px 134 -1.915211 7 Li pz + 14 22.492676 1 Li s 102 -22.414825 6 Li s + 15 5.648161 1 Li px 105 5.672722 6 Li pz + 103 5.573286 6 Li px 17 5.375559 1 Li pz + 16 -3.566729 1 Li py 104 3.217564 6 Li py + 98 -2.110503 6 Li s 10 2.090577 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.266433D-02 - MO Center= 1.4D-01, 2.7D+00, -3.6D-02, r^2= 8.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.232020D-02 + MO Center= 1.4D-01, 2.8D+00, -6.1D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.678901 5 Li s 131 -23.088948 7 Li s - 74 -4.857018 5 Li px 134 4.850162 7 Li pz - 76 4.780619 5 Li pz 132 -4.626317 7 Li px - 75 -3.463214 5 Li py 133 3.307335 7 Li py - 33 -2.173791 2 H s 53 2.121000 4 H s + 73 23.934951 5 Li s 131 -23.286290 7 Li s + 74 -4.857442 5 Li px 76 4.825066 5 Li pz + 134 4.839915 7 Li pz 132 -4.662601 7 Li px + 75 -3.533511 5 Li py 133 3.366763 7 Li py + 33 -2.191137 2 H s 53 2.133862 4 H s - Vector 38 Occ=0.000000D+00 E=-2.177323D-02 - MO Center= -1.1D-01, 5.0D-01, 7.0D-02, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.136000D-02 + MO Center= -1.2D-01, 6.0D-01, 8.5D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.295285 1 Li s 131 -22.771295 7 Li s - 73 -22.167609 5 Li s 102 21.834664 6 Li s - 16 4.801534 1 Li py 104 4.765755 6 Li py - 133 3.872357 7 Li py 75 3.836441 5 Li py - 134 3.776721 7 Li pz 74 3.561586 5 Li px + 14 23.393399 1 Li s 131 -22.859343 7 Li s + 73 -22.175436 5 Li s 102 21.843100 6 Li s + 16 4.787021 1 Li py 104 4.785109 6 Li py + 133 3.894617 7 Li py 75 3.845683 5 Li py + 134 3.788696 7 Li pz 74 3.563841 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.783816D-02 - MO Center= -1.9D-02, 2.8D-02, -9.8D-03, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.732967D-02 + MO Center= -1.9D-02, -4.4D-02, -7.7D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.693697 5 Li s 14 9.631890 1 Li s - 131 -9.619927 7 Li s 102 9.339895 6 Li s - 69 -3.753451 5 Li s 127 -3.764783 7 Li s - 104 2.447490 6 Li py 16 2.359494 1 Li py - 33 2.204770 2 H s 53 2.195158 4 H s + 73 -9.985771 5 Li s 14 9.852311 1 Li s + 131 -9.900783 7 Li s 102 9.692103 6 Li s + 69 -3.743699 5 Li s 127 -3.754722 7 Li s + 104 2.514857 6 Li py 16 2.431495 1 Li py + 33 2.225910 2 H s 53 2.214891 4 H s - Vector 40 Occ=0.000000D+00 E=-1.321662D-02 - MO Center= 1.0D-02, -3.5D-01, 8.9D-03, r^2= 4.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.291712D-02 + MO Center= 1.1D-02, -3.2D-01, 9.6D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.562000 1 Li s 102 -44.493543 6 Li s - 10 11.677722 1 Li s 98 -11.552651 6 Li s - 15 5.977082 1 Li px 17 5.902148 1 Li pz - 103 5.839180 6 Li px 105 5.722727 6 Li pz - 104 -4.910879 6 Li py 16 4.481402 1 Li py + 14 43.314120 1 Li s 102 -43.308646 6 Li s + 10 11.628251 1 Li s 98 -11.499645 6 Li s + 15 5.743786 1 Li px 17 5.673353 1 Li pz + 103 5.611815 6 Li px 105 5.498654 6 Li pz + 104 -4.934682 6 Li py 16 4.508414 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.999359D-03 - MO Center= -2.2D-02, -1.6D+00, -3.4D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-7.639294D-03 + MO Center= -2.3D-02, -1.7D+00, -3.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.586063 6 Li s 73 -13.579348 5 Li s - 131 -13.604385 7 Li s 14 12.977450 1 Li s - 69 -4.561903 5 Li s 127 -4.563821 7 Li s - 98 3.199117 6 Li s 75 2.810441 5 Li py - 133 2.789311 7 Li py 100 2.677576 6 Li py + 102 14.273937 6 Li s 73 -13.320845 5 Li s + 131 -13.345119 7 Li s 14 12.777997 1 Li s + 69 -4.607639 5 Li s 127 -4.609775 7 Li s + 98 3.236348 6 Li s 75 2.765722 5 Li py + 133 2.744390 7 Li py 100 2.688556 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.773315D-03 - MO Center= 9.1D-03, 3.6D-01, 4.1D-03, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.444524D-03 + MO Center= 1.2D-02, 3.7D-01, 6.8D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.261672 6 Li s 10 2.228003 1 Li s - 33 -2.211303 2 H s 53 -2.204636 4 H s - 69 1.250509 5 Li s 127 1.254139 7 Li s - 15 -1.041006 1 Li px 103 1.044562 6 Li px - 17 -1.027678 1 Li pz 105 1.024581 6 Li pz + 98 2.276996 6 Li s 33 -2.262942 2 H s + 53 -2.256152 4 H s 10 2.241373 1 Li s + 69 1.315187 5 Li s 127 1.318790 7 Li s + 103 1.057440 6 Li px 15 -1.045325 1 Li px + 17 -1.031979 1 Li pz 105 1.036972 6 Li pz - Vector 43 Occ=0.000000D+00 E= 5.097738D-03 - MO Center= 1.2D-01, -2.0D-01, 1.1D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.331903D-03 + MO Center= 1.0D-01, -2.1D-01, 1.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.060185 5 Li s 131 -2.063246 7 Li s - 17 0.882429 1 Li pz 15 -0.877216 1 Li px - 101 0.847319 6 Li pz 76 0.834875 5 Li pz - 99 -0.830083 6 Li px 132 -0.833272 7 Li px - 128 0.804652 7 Li px 72 -0.798024 5 Li pz + 73 1.886614 5 Li s 131 -1.888718 7 Li s + 17 0.877219 1 Li pz 15 -0.872441 1 Li px + 101 0.842218 6 Li pz 99 -0.824032 6 Li px + 76 0.804468 5 Li pz 128 0.800123 7 Li px + 132 -0.803084 7 Li px 72 -0.793146 5 Li pz - Vector 44 Occ=0.000000D+00 E= 5.985415D-03 - MO Center= -1.5D-01, 5.4D-01, -1.4D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 6.270005D-03 + MO Center= -1.4D-01, 5.3D-01, -1.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.328900 5 Li s 131 -16.322632 7 Li s - 33 -3.653704 2 H s 53 3.646809 4 H s - 134 3.056827 7 Li pz 74 -3.007127 5 Li px - 76 2.903733 5 Li pz 132 -2.862283 7 Li px - 127 2.149472 7 Li s 69 -2.118622 5 Li s + 73 16.368033 5 Li s 131 -16.364949 7 Li s + 33 -3.699320 2 H s 53 3.690381 4 H s + 134 3.055390 7 Li pz 74 -3.005401 5 Li px + 76 2.910935 5 Li pz 132 -2.870683 7 Li px + 127 2.088158 7 Li s 69 -2.052465 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.345665D-03 - MO Center= -8.5D-02, 1.2D-01, -6.9D-02, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.579517D-03 + MO Center= -8.4D-02, 1.5D-01, -6.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.792923 5 Li s 127 5.759486 7 Li s - 33 -3.162242 2 H s 53 -3.157798 4 H s - 14 -2.685143 1 Li s 71 -2.189347 5 Li py - 129 -2.183966 7 Li py 102 -2.032914 6 Li s - 73 1.410470 5 Li s 131 1.351091 7 Li s + 69 5.756360 5 Li s 127 5.720369 7 Li s + 33 -3.120910 2 H s 53 -3.121274 4 H s + 14 -2.535863 1 Li s 71 -2.190680 5 Li py + 129 -2.186317 7 Li py 102 -1.953126 6 Li s + 10 -1.327988 1 Li s 12 -1.308061 1 Li py - Vector 46 Occ=0.000000D+00 E= 9.120663D-03 - MO Center= 6.0D-02, -5.4D-01, 5.6D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 9.396756D-03 + MO Center= 6.2D-02, -5.4D-01, 5.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.146115 6 Li s 14 5.829609 1 Li s - 98 -4.571760 6 Li s 10 4.376275 1 Li s - 99 2.333155 6 Li px 101 2.292604 6 Li pz - 11 2.183390 1 Li px 13 2.165223 1 Li pz - 150 -2.005979 8 H s 43 1.880680 3 H s + 102 -5.810513 6 Li s 14 5.534084 1 Li s + 98 -4.578096 6 Li s 10 4.376445 1 Li s + 99 2.328087 6 Li px 101 2.287238 6 Li pz + 11 2.179129 1 Li px 13 2.161218 1 Li pz + 150 -2.010580 8 H s 43 1.885147 3 H s - Vector 47 Occ=0.000000D+00 E= 1.043355D-02 - MO Center= 3.9D-02, 6.5D-01, 3.0D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.068675D-02 + MO Center= 3.9D-02, 6.5D-01, 3.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.343042 7 Li s 73 13.178005 5 Li s - 75 -2.972311 5 Li py 133 2.976093 7 Li py - 130 2.148801 7 Li pz 70 -2.090411 5 Li px - 72 2.085281 5 Li pz 128 -2.070319 7 Li px - 17 2.045184 1 Li pz 15 -1.990157 1 Li px + 131 -13.017565 7 Li s 73 12.856772 5 Li s + 75 -2.965714 5 Li py 133 2.969414 7 Li py + 130 2.149657 7 Li pz 70 -2.091828 5 Li px + 72 2.087070 5 Li pz 128 -2.071831 7 Li px + 17 2.031384 1 Li pz 127 -1.992634 7 Li s - Vector 48 Occ=0.000000D+00 E= 1.670913D-02 - MO Center= 7.0D-03, 3.7D-01, -1.3D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.707149D-02 + MO Center= 7.6D-03, 3.7D-01, -1.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.593117 1 Li s 102 14.177909 6 Li s - 73 -13.670270 5 Li s 131 -13.689028 7 Li s - 69 -4.587775 5 Li s 127 -4.570261 7 Li s - 43 4.047785 3 H s 150 3.740031 8 H s - 104 2.877523 6 Li py 16 2.833533 1 Li py + 14 14.692749 1 Li s 102 14.268561 6 Li s + 73 -13.759359 5 Li s 131 -13.788820 7 Li s + 69 -4.624734 5 Li s 127 -4.606874 7 Li s + 43 4.065152 3 H s 150 3.757236 8 H s + 104 2.894212 6 Li py 16 2.848480 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.266701D-02 - MO Center= -4.3D-03, -2.2D-01, -1.3D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.275321D-02 + MO Center= -4.3D-03, -2.0D-01, -1.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.907987 5 Li s 131 -18.848021 7 Li s - 69 -3.968532 5 Li s 127 3.950906 7 Li s - 53 -3.279616 4 H s 33 3.238750 2 H s - 134 3.017298 7 Li pz 74 -2.963593 5 Li px - 76 2.927761 5 Li pz 132 -2.888788 7 Li px + 73 19.093643 5 Li s 131 -19.030873 7 Li s + 69 -3.975105 5 Li s 127 3.959408 7 Li s + 53 -3.252566 4 H s 33 3.211834 2 H s + 134 3.049096 7 Li pz 74 -2.994832 5 Li px + 76 2.959310 5 Li pz 132 -2.919579 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.858763D-02 - MO Center= -1.1D-02, -1.2D-01, 7.0D-03, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.863055D-02 + MO Center= -1.1D-02, -1.2D-01, 6.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.379873 5 Li s 127 6.406739 7 Li s - 98 -4.539707 6 Li s 10 -4.411859 1 Li s - 33 3.503426 2 H s 53 3.489998 4 H s - 43 -3.132894 3 H s 150 -2.902806 8 H s - 100 -1.341121 6 Li py 72 1.329463 5 Li pz + 69 6.362426 5 Li s 127 6.389143 7 Li s + 98 -4.532512 6 Li s 10 -4.403928 1 Li s + 33 3.501227 2 H s 53 3.487974 4 H s + 43 -3.112178 3 H s 150 -2.881689 8 H s + 100 -1.336346 6 Li py 72 1.319329 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.492403D-02 - MO Center= -4.5D-03, -1.1D+00, -8.7D-03, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.500080D-02 + MO Center= -4.1D-03, -1.1D+00, -8.2D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -51.776395 6 Li s 14 51.470457 1 Li s - 10 -9.007393 1 Li s 98 8.966046 6 Li s - 15 7.458126 1 Li px 17 7.363836 1 Li pz - 103 7.390264 6 Li px 105 7.248043 6 Li pz - 104 -3.962536 6 Li py 16 3.414781 1 Li py + 102 -51.850446 6 Li s 14 51.536504 1 Li s + 10 -8.993711 1 Li s 98 8.949600 6 Li s + 15 7.464191 1 Li px 17 7.369329 1 Li pz + 103 7.397161 6 Li px 105 7.254344 6 Li pz + 104 -3.971064 6 Li py 16 3.421252 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.131968D-02 - MO Center= 2.0D-02, -1.0D+00, 1.4D-02, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.138920D-02 + MO Center= 2.1D-02, -1.0D+00, 1.5D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.278230 1 Li s 102 15.602078 6 Li s - 73 -15.491983 5 Li s 131 -15.510300 7 Li s - 69 9.629705 5 Li s 127 9.644682 7 Li s - 98 -8.289758 6 Li s 10 -8.034845 1 Li s - 150 -4.158320 8 H s 43 -3.427147 3 H s + 14 16.342382 1 Li s 102 15.666864 6 Li s + 73 -15.554758 5 Li s 131 -15.575764 7 Li s + 69 9.618294 5 Li s 127 9.634596 7 Li s + 98 -8.282324 6 Li s 10 -8.027866 1 Li s + 150 -4.160277 8 H s 43 -3.419044 3 H s - Vector 53 Occ=0.000000D+00 E= 4.246266D-02 - MO Center= -1.3D-02, 1.3D+00, -4.1D-02, r^2= 1.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.250512D-02 + MO Center= -1.4D-02, 1.3D+00, -4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.644809 3 H s 150 -5.799179 8 H s - 102 -5.494745 6 Li s 14 3.401317 1 Li s - 42 -2.155245 3 H s 149 2.088051 8 H s - 10 1.867243 1 Li s 70 1.519753 5 Li px - 130 1.487943 7 Li pz 103 1.351432 6 Li px + 43 6.652299 3 H s 150 -5.802653 8 H s + 102 -5.521629 6 Li s 14 3.400907 1 Li s + 42 -2.155986 3 H s 149 2.088239 8 H s + 10 1.852673 1 Li s 70 1.519435 5 Li px + 130 1.488096 7 Li pz 103 1.357887 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.353284D-02 - MO Center= -7.1D-02, -4.4D-01, -7.6D-02, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.361812D-02 + MO Center= -7.2D-02, -4.4D-01, -7.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.565503 5 Li s 131 -7.580261 7 Li s - 69 -5.140509 5 Li s 127 5.102283 7 Li s - 71 2.290141 5 Li py 129 -2.278187 7 Li py - 75 -2.145248 5 Li py 133 2.141475 7 Li py - 17 1.621458 1 Li pz 15 -1.580137 1 Li px + 73 7.635932 5 Li s 131 -7.646313 7 Li s + 69 -5.142389 5 Li s 127 5.101361 7 Li s + 71 2.294242 5 Li py 129 -2.281952 7 Li py + 75 -2.169947 5 Li py 133 2.165408 7 Li py + 17 1.640604 1 Li pz 15 -1.598268 1 Li px - Vector 55 Occ=0.000000D+00 E= 4.416620D-02 - MO Center= 3.7D-02, -5.7D-02, 6.6D-02, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.425823D-02 + MO Center= 3.8D-02, -5.6D-02, 6.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.076347 6 Li pz 103 -2.026475 6 Li px - 17 -1.875452 1 Li pz 15 1.862684 1 Li px - 101 -1.717536 6 Li pz 99 1.674900 6 Li px - 13 1.568516 1 Li pz 11 -1.559054 1 Li px - 132 -1.506344 7 Li px 76 1.474372 5 Li pz + 105 2.092555 6 Li pz 103 -2.043932 6 Li px + 17 -1.886706 1 Li pz 15 1.873494 1 Li px + 101 -1.720489 6 Li pz 99 1.678058 6 Li px + 13 1.568525 1 Li pz 11 -1.559127 1 Li px + 132 -1.517694 7 Li px 76 1.485116 5 Li pz - Vector 56 Occ=0.000000D+00 E= 5.318003D-02 - MO Center= -3.7D-02, -1.1D+00, -4.1D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 5.329098D-02 + MO Center= -3.7D-02, -1.1D+00, -4.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.589858 6 Li s 14 3.319407 1 Li s - 12 2.614754 1 Li py 100 -2.582516 6 Li py - 150 2.419333 8 H s 43 -2.353346 3 H s - 16 -2.056186 1 Li py 10 2.000136 1 Li s - 98 -1.906976 6 Li s 104 1.904885 6 Li py + 102 -3.694909 6 Li s 14 3.430179 1 Li s + 12 2.619401 1 Li py 100 -2.586664 6 Li py + 150 2.401575 8 H s 43 -2.334232 3 H s + 16 -2.073475 1 Li py 10 2.002449 1 Li s + 104 1.921661 6 Li py 98 -1.908853 6 Li s - Vector 57 Occ=0.000000D+00 E= 6.951747D-02 - MO Center= -3.7D-02, 2.4D-02, 6.3D-02, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.958351D-02 + MO Center= -3.7D-02, 3.1D-02, 6.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.048427 5 Li s 14 6.636298 1 Li s - 33 6.233657 2 H s 102 6.226057 6 Li s - 53 5.725680 4 H s 131 -5.550745 7 Li s - 10 -2.940227 1 Li s 98 -2.950418 6 Li s - 127 -1.625598 7 Li s 32 -1.469236 2 H s + 73 -7.073433 5 Li s 14 6.653265 1 Li s + 33 6.235693 2 H s 102 6.244967 6 Li s + 53 5.722796 4 H s 131 -5.562038 7 Li s + 10 -2.948545 1 Li s 98 -2.960695 6 Li s + 127 -1.610529 7 Li s 32 -1.468896 2 H s - Vector 58 Occ=0.000000D+00 E= 7.020427D-02 + Vector 58 Occ=0.000000D+00 E= 7.026343D-02 MO Center= 3.3D-02, -5.9D-01, -6.4D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.852078 7 Li s 73 9.914441 5 Li s - 53 4.028976 4 H s 33 -3.162768 2 H s - 69 -2.296773 5 Li s 134 2.132949 7 Li pz - 127 2.081221 7 Li s 132 -2.033951 7 Li px - 74 -1.945237 5 Li px 76 1.917367 5 Li pz + 131 -10.859155 7 Li s 73 9.910320 5 Li s + 53 4.034214 4 H s 33 -3.160262 2 H s + 69 -2.291213 5 Li s 134 2.135088 7 Li pz + 127 2.076103 7 Li s 132 -2.036133 7 Li px + 74 -1.945368 5 Li px 76 1.917690 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.720857D-02 - MO Center= -7.4D-03, -5.4D-01, -6.3D-03, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.729746D-02 + MO Center= -7.2D-03, -5.3D-01, -6.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.175852 1 Li s 102 -18.170164 6 Li s - 10 10.041568 1 Li s 98 -9.916043 6 Li s - 11 3.401410 1 Li px 13 3.358259 1 Li pz - 99 3.369311 6 Li px 101 3.303998 6 Li pz - 15 2.344508 1 Li px 17 2.312618 1 Li pz + 14 18.194912 1 Li s 102 -18.190856 6 Li s + 10 10.049259 1 Li s 98 -9.923138 6 Li s + 11 3.405904 1 Li px 13 3.362734 1 Li pz + 99 3.373932 6 Li px 101 3.308617 6 Li pz + 15 2.343123 1 Li px 17 2.311490 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.816014D-02 + Vector 60 Occ=0.000000D+00 E= 8.822222D-02 MO Center= -8.9D-03, -4.2D-01, -6.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.372614 5 Li s 127 7.391600 7 Li s - 102 -4.627994 6 Li s 73 3.961209 5 Li s - 14 -3.914593 1 Li s 131 3.933755 7 Li s - 98 -3.187745 6 Li s 43 -2.773332 3 H s - 10 -2.699429 1 Li s 33 -2.389153 2 H s + 69 7.377240 5 Li s 127 7.396273 7 Li s + 102 -4.653076 6 Li s 73 3.980061 5 Li s + 131 3.952531 7 Li s 14 -3.928187 1 Li s + 98 -3.188231 6 Li s 43 -2.774774 3 H s + 10 -2.698829 1 Li s 33 -2.391337 2 H s - Vector 61 Occ=0.000000D+00 E= 1.384325D-01 + Vector 61 Occ=0.000000D+00 E= 1.384346D-01 MO Center= 8.0D-03, 4.6D-01, 8.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.804770 5 Li dxy 142 -0.796489 7 Li dxy - 145 -0.792292 7 Li dyz 87 0.779464 5 Li dyz - 88 0.280657 5 Li dzz 141 -0.277145 7 Li dxx - 83 -0.246024 5 Li dxx 146 0.240984 7 Li dzz - 116 0.227273 6 Li dyz 113 -0.225136 6 Li dxy + 84 0.804707 5 Li dxy 142 -0.796424 7 Li dxy + 145 -0.792352 7 Li dyz 87 0.779510 5 Li dyz + 88 0.280729 5 Li dzz 141 -0.277161 7 Li dxx + 83 -0.246045 5 Li dxx 146 0.241054 7 Li dzz + 116 0.227342 6 Li dyz 113 -0.224997 6 Li dxy - Vector 62 Occ=0.000000D+00 E= 1.388882D-01 - MO Center= -3.5D-03, -4.2D-01, -8.2D-03, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 1.389141D-01 + MO Center= -3.4D-03, -4.2D-01, -8.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.952304 6 Li s 10 1.856880 1 Li s - 131 -1.568767 7 Li s 73 -1.558556 5 Li s - 102 1.554498 6 Li s 14 1.440441 1 Li s - 100 1.181762 6 Li py 12 1.117179 1 Li py - 94 -1.075491 6 Li s 6 -1.069558 1 Li s + 98 1.953763 6 Li s 10 1.858003 1 Li s + 131 -1.571145 7 Li s 73 -1.560802 5 Li s + 102 1.556419 6 Li s 14 1.443574 1 Li s + 100 1.183078 6 Li py 12 1.118395 1 Li py + 94 -1.075954 6 Li s 6 -1.070033 1 Li s - Vector 63 Occ=0.000000D+00 E= 1.553825D-01 - MO Center= 3.1D-04, 3.3D-01, -5.2D-03, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.553845D-01 + MO Center= 3.2D-04, 3.3D-01, -5.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.698985 4 H s 33 2.679608 2 H s - 131 1.091147 7 Li s 73 -1.084090 5 Li s - 69 0.731539 5 Li s 127 -0.731591 7 Li s - 85 -0.698817 5 Li dxz 143 0.691343 7 Li dxz - 144 -0.611450 7 Li dyy 86 0.608037 5 Li dyy + 53 -2.698758 4 H s 33 2.679384 2 H s + 131 1.093322 7 Li s 73 -1.086227 5 Li s + 69 0.731589 5 Li s 127 -0.731648 7 Li s + 85 -0.698806 5 Li dxz 143 0.691332 7 Li dxz + 144 -0.611504 7 Li dyy 86 0.608090 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.633320D-01 + Vector 64 Occ=0.000000D+00 E= 1.633363D-01 MO Center= -3.8D-02, -1.1D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.527797 5 Li dzz 141 0.528458 7 Li dxx - 28 -0.492621 1 Li dyz 25 0.483577 1 Li dxy - 83 0.484671 5 Li dxx 146 -0.485234 7 Li dzz - 116 0.434122 6 Li dyz 113 -0.428107 6 Li dxy - 9 0.416798 1 Li pz 97 -0.417096 6 Li pz + 88 -0.527763 5 Li dzz 141 0.528424 7 Li dxx + 28 -0.492641 1 Li dyz 25 0.483596 1 Li dxy + 83 0.484654 5 Li dxx 146 -0.485216 7 Li dzz + 116 0.434143 6 Li dyz 113 -0.428132 6 Li dxy + 9 0.416897 1 Li pz 97 -0.417207 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.711832D-01 + Vector 65 Occ=0.000000D+00 E= 1.711864D-01 MO Center= -2.5D-02, -3.7D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.090691 1 Li s 102 -3.101817 6 Li s - 150 -1.855645 8 H s 43 1.761024 3 H s - 149 -1.379653 8 H s 42 1.358542 3 H s - 27 -0.748282 1 Li dyy 115 0.710048 6 Li dyy - 84 0.563532 5 Li dxy 145 0.560439 7 Li dyz + 14 3.092316 1 Li s 102 -3.103648 6 Li s + 150 -1.855558 8 H s 43 1.760900 3 H s + 149 -1.379744 8 H s 42 1.358632 3 H s + 27 -0.748325 1 Li dyy 115 0.710092 6 Li dyy + 84 0.563486 5 Li dxy 145 0.560377 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.729200D-01 + Vector 66 Occ=0.000000D+00 E= 1.729282D-01 MO Center= 3.8D-02, 2.1D-02, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.590034 2 H s 53 -1.584244 4 H s - 127 -0.642064 7 Li s 69 0.638592 5 Li s - 145 0.617596 7 Li dyz 84 -0.600883 5 Li dxy - 86 -0.560690 5 Li dyy 142 -0.562029 7 Li dxy - 87 0.557216 5 Li dyz 144 0.552776 7 Li dyy + 33 1.590142 2 H s 53 -1.584360 4 H s + 127 -0.641561 7 Li s 69 0.638091 5 Li s + 145 0.617744 7 Li dyz 84 -0.601020 5 Li dxy + 86 -0.560563 5 Li dyy 142 -0.562167 7 Li dxy + 87 0.557370 5 Li dyz 144 0.552648 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.921548D-01 + Vector 67 Occ=0.000000D+00 E= 1.921609D-01 MO Center= -1.6D-02, -2.1D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.157725 5 Li s 127 3.165109 7 Li s - 43 -1.822793 3 H s 150 -1.657908 8 H s - 10 -1.200753 1 Li s 98 -1.143407 6 Li s - 114 0.969246 6 Li dxz 26 0.962230 1 Li dxz - 126 -0.680779 7 Li pz 130 -0.683104 7 Li pz + 69 3.159083 5 Li s 127 3.166442 7 Li s + 43 -1.823431 3 H s 150 -1.658515 8 H s + 10 -1.201810 1 Li s 98 -1.144385 6 Li s + 114 0.969254 6 Li dxz 26 0.962227 1 Li dxz + 126 -0.680804 7 Li pz 130 -0.683485 7 Li pz - Vector 68 Occ=0.000000D+00 E= 2.100992D-01 - MO Center= 1.1D-01, -6.9D-01, -4.2D-02, r^2= 1.1D+01 + Vector 68 Occ=0.000000D+00 E= 2.101041D-01 + MO Center= 1.1D-01, -6.9D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.271271 6 Li s 10 4.145077 1 Li s - 69 -3.278758 5 Li s 32 -2.858077 2 H s - 52 -2.575186 4 H s 127 -2.082671 7 Li s - 131 1.745577 7 Li s 14 -1.664188 1 Li s - 53 -1.671026 4 H s 102 -1.546013 6 Li s + 98 4.277705 6 Li s 10 4.150955 1 Li s + 69 -3.264031 5 Li s 32 -2.858123 2 H s + 52 -2.583681 4 H s 127 -2.103972 7 Li s + 131 1.744960 7 Li s 14 -1.668727 1 Li s + 53 -1.661726 4 H s 102 -1.551304 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.104686D-01 - MO Center= -7.4D-02, 6.1D-01, 8.4D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.104842D-01 + MO Center= -7.2D-02, 6.1D-01, 8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.335842 7 Li s 69 -2.196088 5 Li s - 33 1.986842 2 H s 143 -1.445062 7 Li dxz - 53 -1.421738 4 H s 130 -1.398301 7 Li pz - 128 1.367409 7 Li px 85 1.289312 5 Li dxz - 52 1.233010 4 H s 73 -1.159651 5 Li s + 127 3.322831 7 Li s 69 -2.218450 5 Li s + 33 1.980731 2 H s 143 -1.444644 7 Li dxz + 53 -1.432760 4 H s 130 -1.396799 7 Li pz + 128 1.366193 7 Li px 85 1.293769 5 Li dxz + 52 1.216128 4 H s 72 -1.159597 5 Li pz - Vector 70 Occ=0.000000D+00 E= 2.153021D-01 + Vector 70 Occ=0.000000D+00 E= 2.153094D-01 MO Center= -1.8D-02, -3.6D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.384357 1 Li s 102 -4.270378 6 Li s - 10 -1.888013 1 Li s 98 1.715408 6 Li s - 7 -1.477954 1 Li px 9 -1.457580 1 Li pz - 95 -1.428638 6 Li px 97 -1.402380 6 Li pz - 150 -1.068550 8 H s 43 1.062009 3 H s + 14 4.387204 1 Li s 102 -4.272898 6 Li s + 10 -1.888237 1 Li s 98 1.715172 6 Li s + 7 -1.477922 1 Li px 9 -1.457549 1 Li pz + 95 -1.428543 6 Li px 97 -1.402287 6 Li pz + 150 -1.068674 8 H s 43 1.062170 3 H s - Vector 71 Occ=0.000000D+00 E= 2.236835D-01 + Vector 71 Occ=0.000000D+00 E= 2.236979D-01 MO Center= -1.4D-02, -1.7D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.896426 5 Li s 127 2.905453 7 Li s - 53 -2.617121 4 H s 33 -2.589120 2 H s - 32 -1.075653 2 H s 52 -1.077433 4 H s - 26 -0.972270 1 Li dxz 114 -0.960459 6 Li dxz - 71 -0.869073 5 Li py 129 -0.862633 7 Li py + 69 2.897730 5 Li s 127 2.906769 7 Li s + 53 -2.616929 4 H s 33 -2.588933 2 H s + 32 -1.075014 2 H s 52 -1.076795 4 H s + 26 -0.972313 1 Li dxz 114 -0.960504 6 Li dxz + 71 -0.869637 5 Li py 129 -0.863195 7 Li py - Vector 72 Occ=0.000000D+00 E= 2.242225D-01 + Vector 72 Occ=0.000000D+00 E= 2.242304D-01 MO Center= -1.4D-02, -9.8D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.900081 6 Li dxx 117 -0.900435 6 Li dzz - 24 0.890099 1 Li dxx 29 -0.891535 1 Li dzz - 28 0.351797 1 Li dyz 25 -0.333808 1 Li dxy - 141 0.313588 7 Li dxx 88 -0.311847 5 Li dzz - 83 0.308971 5 Li dxx 146 -0.305941 7 Li dzz + 112 0.900058 6 Li dxx 117 -0.900461 6 Li dzz + 24 0.890076 1 Li dxx 29 -0.891554 1 Li dzz + 28 0.351817 1 Li dyz 25 -0.333776 1 Li dxy + 141 0.313695 7 Li dxx 88 -0.311854 5 Li dzz + 83 0.309077 5 Li dxx 146 -0.305948 7 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.460848D-01 + Vector 73 Occ=0.000000D+00 E= 2.460933D-01 MO Center= -2.4D-02, -2.0D-01, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.102138 6 Li s 14 2.852474 1 Li s - 10 2.147033 1 Li s 98 -1.952488 6 Li s - 149 1.794741 8 H s 42 -1.719629 3 H s - 43 -1.065659 3 H s 150 1.048631 8 H s - 95 -1.009475 6 Li px 97 -0.992740 6 Li pz + 102 -3.103765 6 Li s 14 2.853922 1 Li s + 10 2.147717 1 Li s 98 -1.953291 6 Li s + 149 1.794898 8 H s 42 -1.719813 3 H s + 43 -1.065580 3 H s 150 1.048579 8 H s + 95 -1.009656 6 Li px 97 -0.992917 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.808879D-01 + Vector 74 Occ=0.000000D+00 E= 2.809036D-01 MO Center= 7.9D-03, 5.9D-01, 9.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.874215 2 H s 53 1.873490 4 H s - 127 -1.678980 7 Li s 69 -1.665270 5 Li s - 42 1.358885 3 H s 85 1.273630 5 Li dxz - 143 1.268523 7 Li dxz 149 1.188052 8 H s - 65 -1.051383 5 Li s 123 -1.050518 7 Li s + 33 1.873997 2 H s 53 1.873252 4 H s + 127 -1.679426 7 Li s 69 -1.665688 5 Li s + 42 1.358911 3 H s 85 1.273646 5 Li dxz + 143 1.268534 7 Li dxz 149 1.188093 8 H s + 65 -1.050290 5 Li s 123 -1.049433 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.865592D-01 - MO Center= 2.6D-02, 1.7D-01, -2.1D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.865786D-01 + MO Center= 2.6D-02, 1.6D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.193659 5 Li s 14 3.106529 1 Li s - 131 -3.051745 7 Li s 102 2.779039 6 Li s - 52 -2.365123 4 H s 32 -2.271525 2 H s - 65 1.800391 5 Li s 123 1.745484 7 Li s - 43 1.713604 3 H s 150 1.673104 8 H s + 73 -3.202051 5 Li s 14 3.114689 1 Li s + 131 -3.059174 7 Li s 102 2.786661 6 Li s + 52 -2.365333 4 H s 32 -2.271147 2 H s + 65 1.800260 5 Li s 123 1.745076 7 Li s + 43 1.713594 3 H s 150 1.673025 8 H s - Vector 76 Occ=0.000000D+00 E= 2.883130D-01 - MO Center= -5.4D-02, -6.8D-01, -6.7D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.883202D-01 + MO Center= -5.4D-02, -6.8D-01, -6.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.926975 7 Li s 73 3.778234 5 Li s - 127 3.167317 7 Li s 69 -3.147797 5 Li s - 32 -2.982196 2 H s 52 2.894932 4 H s - 125 -1.701427 7 Li py 67 1.644742 5 Li py - 123 1.570272 7 Li s 65 -1.495320 5 Li s + 131 -3.932040 7 Li s 73 3.782414 5 Li s + 127 3.167451 7 Li s 69 -3.147900 5 Li s + 32 -2.982871 2 H s 52 2.895156 4 H s + 125 -1.701683 7 Li py 67 1.644714 5 Li py + 123 1.570129 7 Li s 65 -1.494853 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.122703D-01 - MO Center= -9.5D-03, -6.7D-01, -5.0D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.122772D-01 + MO Center= -9.6D-03, -6.7D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.205592 4 H s 32 4.173379 2 H s - 73 -1.590838 5 Li s 131 1.527552 7 Li s - 9 -1.257157 1 Li pz 7 1.239713 1 Li px - 97 -1.242468 6 Li pz 29 -1.232854 1 Li dzz - 24 1.220514 1 Li dxx 95 1.214658 6 Li px + 52 -4.205800 4 H s 32 4.173546 2 H s + 73 -1.587811 5 Li s 131 1.524600 7 Li s + 9 -1.257402 1 Li pz 7 1.240098 1 Li px + 97 -1.242727 6 Li pz 29 -1.232993 1 Li dzz + 24 1.220724 1 Li dxx 95 1.215015 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.160371D-01 + Vector 78 Occ=0.000000D+00 E= 3.160430D-01 MO Center= 2.2D-02, -2.3D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.660775 1 Li s 102 -8.591058 6 Li s - 98 6.426845 6 Li s 10 -6.270393 1 Li s - 7 -2.233084 1 Li px 9 -2.186189 1 Li pz - 95 -2.186626 6 Li px 97 -2.158688 6 Li pz - 94 2.074627 6 Li s 6 -2.036709 1 Li s + 14 8.662632 1 Li s 102 -8.594341 6 Li s + 98 6.426317 6 Li s 10 -6.270393 1 Li s + 7 -2.233101 1 Li px 9 -2.186285 1 Li pz + 95 -2.186759 6 Li px 97 -2.158868 6 Li pz + 94 2.074786 6 Li s 6 -2.037275 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.182192D-01 - MO Center= -1.4D-03, 1.1D+00, 2.9D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.182475D-01 + MO Center= -1.2D-03, 1.1D+00, 2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.370246 6 Li s 131 2.302291 7 Li s - 73 2.283220 5 Li s 14 -1.747515 1 Li s - 149 1.578015 8 H s 42 1.520268 3 H s - 43 -1.285235 3 H s 123 -1.270253 7 Li s - 65 -1.256760 5 Li s 150 -1.239000 8 H s + 102 -2.374717 6 Li s 131 2.310507 7 Li s + 73 2.291847 5 Li s 14 -1.759333 1 Li s + 149 1.578994 8 H s 42 1.521352 3 H s + 43 -1.287016 3 H s 123 -1.270971 7 Li s + 65 -1.257632 5 Li s 150 -1.240914 8 H s - Vector 80 Occ=0.000000D+00 E= 3.197286D-01 + Vector 80 Occ=0.000000D+00 E= 3.197384D-01 MO Center= 6.0D-03, -6.0D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.195808 6 Li dxy 116 -1.171114 6 Li dyz - 28 1.118469 1 Li dyz 25 -1.063029 1 Li dxy - 142 -0.898718 7 Li dxy 87 0.875333 5 Li dyz - 84 0.808626 5 Li dxy 145 -0.800594 7 Li dyz - 99 0.615163 6 Li px 13 0.605449 1 Li pz + 113 1.195869 6 Li dxy 116 -1.171224 6 Li dyz + 28 1.118510 1 Li dyz 25 -1.063129 1 Li dxy + 142 -0.898790 7 Li dxy 87 0.875403 5 Li dyz + 84 0.808695 5 Li dxy 145 -0.800632 7 Li dyz + 99 0.615339 6 Li px 13 0.605615 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.304544D-01 + Vector 81 Occ=0.000000D+00 E= 3.304797D-01 MO Center= -1.9D-02, -6.7D-01, -1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.671858 1 Li s 102 -21.631615 6 Li s - 7 -3.107697 1 Li px 15 3.096586 1 Li px - 95 -3.094501 6 Li px 9 -3.052611 1 Li pz - 17 3.051155 1 Li pz 97 -3.049735 6 Li pz - 103 3.042740 6 Li px 105 2.989023 6 Li pz + 14 21.680379 1 Li s 102 -21.640355 6 Li s + 7 -3.107895 1 Li px 15 3.097520 1 Li px + 95 -3.094700 6 Li px 9 -3.052812 1 Li pz + 17 3.052067 1 Li pz 97 -3.049923 6 Li pz + 103 3.043654 6 Li px 105 2.989908 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.338002D-01 + Vector 82 Occ=0.000000D+00 E= 3.338298D-01 MO Center= 1.1D-02, 1.6D+00, 2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.108133 5 Li s 131 -7.127072 7 Li s - 65 -2.862450 5 Li s 123 2.859643 7 Li s - 69 -2.166224 5 Li s 127 2.157518 7 Li s - 86 1.435772 5 Li dyy 144 -1.433811 7 Li dyy - 88 1.323711 5 Li dzz 141 -1.320621 7 Li dxx + 73 7.116352 5 Li s 131 -7.135395 7 Li s + 65 -2.863007 5 Li s 123 2.860215 7 Li s + 69 -2.166786 5 Li s 127 2.158062 7 Li s + 86 1.435641 5 Li dyy 144 -1.433689 7 Li dyy + 88 1.324103 5 Li dzz 141 -1.321001 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.510010D-01 + Vector 83 Occ=0.000000D+00 E= 3.510293D-01 MO Center= 1.9D-02, 9.8D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.888495 5 Li s 127 2.890253 7 Li s - 42 2.509041 3 H s 149 2.475463 8 H s - 94 2.187937 6 Li s 43 -2.157088 3 H s - 6 2.124013 1 Li s 150 -2.123122 8 H s - 14 -2.034848 1 Li s 65 1.980776 5 Li s + 69 2.891181 5 Li s 127 2.892944 7 Li s + 42 2.509191 3 H s 149 2.475666 8 H s + 94 2.187893 6 Li s 43 -2.158691 3 H s + 6 2.123813 1 Li s 150 -2.124631 8 H s + 14 -2.038938 1 Li s 65 1.981024 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.712137D-01 - MO Center= -3.0D-01, -7.7D-01, -3.0D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.712365D-01 + MO Center= -3.1D-01, -7.7D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.938394 1 Li s 73 -6.395840 5 Li s - 131 -6.387772 7 Li s 102 5.481878 6 Li s - 98 -3.107094 6 Li s 10 -2.753995 1 Li s - 6 -2.515936 1 Li s 94 -2.423101 6 Li s - 69 2.329359 5 Li s 127 2.326421 7 Li s + 14 7.981089 1 Li s 73 -6.396380 5 Li s + 131 -6.388268 7 Li s 102 5.439784 6 Li s + 98 -3.109770 6 Li s 10 -2.746199 1 Li s + 6 -2.514819 1 Li s 94 -2.419805 6 Li s + 69 2.326968 5 Li s 127 2.324008 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.714188D-01 - MO Center= 2.9D-01, -1.1D+00, 2.7D-01, r^2= 9.6D+00 + Vector 85 Occ=0.000000D+00 E= 3.714369D-01 + MO Center= 2.9D-01, -1.1D+00, 2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.119346 6 Li s 14 -6.721500 1 Li s - 10 -1.509071 1 Li s 104 1.374565 6 Li py - 73 -1.147754 5 Li s 131 -1.135659 7 Li s - 114 1.039792 6 Li dxz 99 -0.971840 6 Li px - 11 -0.956653 1 Li px 26 -0.959737 1 Li dxz + 102 9.155078 6 Li s 14 -6.683864 1 Li s + 10 -1.523649 1 Li s 104 1.383045 6 Li py + 73 -1.182706 5 Li s 131 -1.170669 7 Li s + 114 1.039516 6 Li dxz 99 -0.971649 6 Li px + 11 -0.956282 1 Li px 26 -0.957334 1 Li dxz - Vector 86 Occ=0.000000D+00 E= 3.745832D-01 + Vector 86 Occ=0.000000D+00 E= 3.746006D-01 MO Center= 1.7D-03, 2.7D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.810132 5 Li s 131 -5.820294 7 Li s - 32 2.158304 2 H s 52 -2.168307 4 H s - 75 -1.139427 5 Li py 133 1.131794 7 Li py - 67 -1.082812 5 Li py 86 1.084647 5 Li dyy - 125 1.081006 7 Li py 144 -1.072846 7 Li dyy + 73 5.812509 5 Li s 131 -5.822795 7 Li s + 32 2.158187 2 H s 52 -2.168203 4 H s + 75 -1.140662 5 Li py 133 1.133049 7 Li py + 67 -1.082912 5 Li py 86 1.084509 5 Li dyy + 125 1.081094 7 Li py 144 -1.072707 7 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.839159D-01 + Vector 87 Occ=0.000000D+00 E= 3.839284D-01 MO Center= 4.1D-02, 9.0D-01, -4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.004273 5 Li px 68 0.980756 5 Li pz - 124 -0.974979 7 Li px 126 -0.966614 7 Li pz - 62 -0.652875 5 Li px 70 -0.653054 5 Li px - 72 -0.635973 5 Li pz 64 -0.628748 5 Li pz - 120 0.628834 7 Li px 122 0.631780 7 Li pz + 66 1.004380 5 Li px 68 0.980823 5 Li pz + 124 -0.975108 7 Li px 126 -0.966769 7 Li pz + 62 -0.652880 5 Li px 70 -0.653264 5 Li px + 72 -0.636151 5 Li pz 128 0.631938 7 Li px + 64 -0.628725 5 Li pz 120 0.628843 7 Li px - Vector 88 Occ=0.000000D+00 E= 3.872873D-01 - MO Center= -3.7D-02, -9.7D-01, 9.2D-03, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.873094D-01 + MO Center= -3.6D-02, -9.7D-01, 9.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.058846 6 Li s 14 3.019681 1 Li s - 98 -2.968555 6 Li s 10 2.824135 1 Li s - 94 -2.505843 6 Li s 6 2.482652 1 Li s - 112 1.638116 6 Li dxx 117 1.640880 6 Li dzz - 24 -1.607503 1 Li dxx 29 -1.608402 1 Li dzz + 102 -3.064159 6 Li s 14 3.024437 1 Li s + 98 -2.970211 6 Li s 10 2.825773 1 Li s + 94 -2.505039 6 Li s 6 2.481938 1 Li s + 112 1.637988 6 Li dxx 117 1.640751 6 Li dzz + 24 -1.607412 1 Li dxx 29 -1.608312 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.932227D-01 + Vector 89 Occ=0.000000D+00 E= 3.932314D-01 MO Center= -2.9D-02, 1.5D-01, -1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.639248 5 Li s 127 5.653909 7 Li s - 10 -2.895779 1 Li s 98 -2.742867 6 Li s - 43 -2.679999 3 H s 150 -2.522684 8 H s - 32 2.067488 2 H s 52 2.064148 4 H s - 123 2.049398 7 Li s 65 2.036459 5 Li s + 69 5.639586 5 Li s 127 5.654239 7 Li s + 10 -2.896259 1 Li s 98 -2.743099 6 Li s + 43 -2.679658 3 H s 150 -2.522364 8 H s + 32 2.067395 2 H s 52 2.064035 4 H s + 123 2.049193 7 Li s 65 2.036267 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.048310D-01 + Vector 90 Occ=0.000000D+00 E= 4.048408D-01 MO Center= -1.6D-02, -8.6D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.984358 2 H s 52 -2.976341 4 H s - 131 -2.526214 7 Li s 73 2.511331 5 Li s - 33 -1.906698 2 H s 53 1.888797 4 H s - 9 -1.769326 1 Li pz 97 -1.756920 6 Li pz - 7 1.741648 1 Li px 95 1.728741 6 Li px + 32 2.984427 2 H s 52 -2.976426 4 H s + 131 -2.526305 7 Li s 73 2.511372 5 Li s + 33 -1.907027 2 H s 53 1.889134 4 H s + 9 -1.769475 1 Li pz 97 -1.757057 6 Li pz + 7 1.741802 1 Li px 95 1.728876 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.172897D-01 + Vector 91 Occ=0.000000D+00 E= 4.173059D-01 MO Center= 4.0D-02, -1.0D+00, 3.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.095733 6 Li s 73 -2.837022 5 Li s - 131 -2.824619 7 Li s 14 2.652501 1 Li s - 96 -1.341642 6 Li py 69 1.321409 5 Li s - 127 1.319623 7 Li s 8 -1.207824 1 Li py - 98 -1.160366 6 Li s 10 -1.087246 1 Li s + 102 3.098133 6 Li s 73 -2.839062 5 Li s + 131 -2.826623 7 Li s 14 2.654189 1 Li s + 96 -1.341997 6 Li py 69 1.319356 5 Li s + 127 1.317549 7 Li s 8 -1.208136 1 Li py + 98 -1.159330 6 Li s 10 -1.086086 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.315875D-01 + Vector 92 Occ=0.000000D+00 E= 4.315944D-01 MO Center= -7.0D-02, -5.9D-01, -6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.691606 1 Li s 102 -3.528529 6 Li s - 114 -2.329075 6 Li dxz 26 2.306148 1 Li dxz - 95 1.955321 6 Li px 7 1.933556 1 Li px - 97 1.938386 6 Li pz 9 1.887661 1 Li pz - 8 -1.770868 1 Li py 96 1.513311 6 Li py + 14 3.695179 1 Li s 102 -3.532012 6 Li s + 114 -2.329053 6 Li dxz 26 2.306125 1 Li dxz + 95 1.955427 6 Li px 7 1.933656 1 Li px + 97 1.938491 6 Li pz 9 1.887777 1 Li pz + 8 -1.771032 1 Li py 96 1.513446 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.521070D-01 + Vector 93 Occ=0.000000D+00 E= 4.521095D-01 MO Center= 2.4D-03, -9.0D-01, -4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.511565 4 H s 33 4.433751 2 H s - 52 -3.683909 4 H s 32 -3.616093 2 H s - 14 1.715914 1 Li s 10 -1.693065 1 Li s - 98 -1.654351 6 Li s 102 1.576352 6 Li s - 131 -1.544568 7 Li s 73 -1.499789 5 Li s + 53 4.512073 4 H s 33 4.434237 2 H s + 52 -3.684083 4 H s 32 -3.616259 2 H s + 14 1.716714 1 Li s 10 -1.693305 1 Li s + 98 -1.654545 6 Li s 102 1.577481 6 Li s + 131 -1.545501 7 Li s 73 -1.500709 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.568690D-01 + Vector 94 Occ=0.000000D+00 E= 4.568726D-01 MO Center= -5.9D-02, -1.0D+00, -6.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.879082 1 Li pz 7 1.855638 1 Li px - 97 1.818894 6 Li pz 95 -1.786067 6 Li px - 25 0.981404 1 Li dxy 28 -0.984923 1 Li dyz - 116 0.973123 6 Li dyz 113 -0.947271 6 Li dxy - 66 0.906512 5 Li px 126 -0.890557 7 Li pz + 9 -1.879337 1 Li pz 7 1.855913 1 Li px + 97 1.818887 6 Li pz 95 -1.786055 6 Li px + 25 0.981567 1 Li dxy 28 -0.985081 1 Li dyz + 116 0.972983 6 Li dyz 113 -0.947138 6 Li dxy + 66 0.906665 5 Li px 126 -0.890702 7 Li pz - Vector 95 Occ=0.000000D+00 E= 4.595640D-01 - MO Center= 2.4D-03, -1.1D+00, 4.0D-02, r^2= 9.8D+00 + Vector 95 Occ=0.000000D+00 E= 4.595622D-01 + MO Center= 2.5D-03, -1.1D+00, 4.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.027323 2 H s 53 -2.921685 4 H s - 32 -2.175495 2 H s 52 2.083871 4 H s - 67 1.532229 5 Li py 65 1.516362 5 Li s - 123 -1.512253 7 Li s 125 -1.508418 7 Li py - 73 -1.407290 5 Li s 131 1.391581 7 Li s + 33 3.027394 2 H s 53 -2.921720 4 H s + 32 -2.175542 2 H s 52 2.083893 4 H s + 67 1.532463 5 Li py 65 1.516272 5 Li s + 123 -1.512157 7 Li s 125 -1.508651 7 Li py + 73 -1.408276 5 Li s 131 1.392537 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.746866D-01 + Vector 96 Occ=0.000000D+00 E= 4.746842D-01 MO Center= 3.5D-02, 1.6D+00, 4.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.159536 6 Li s 14 5.928322 1 Li s - 42 4.461161 3 H s 43 -4.443743 3 H s - 149 -4.392433 8 H s 150 4.303144 8 H s - 7 -1.804641 1 Li px 95 -1.803427 6 Li px - 9 -1.787633 1 Li pz 97 -1.761908 6 Li pz + 102 -6.162935 6 Li s 14 5.931155 1 Li s + 42 4.461288 3 H s 43 -4.443916 3 H s + 149 -4.392540 8 H s 150 4.303233 8 H s + 7 -1.804803 1 Li px 95 -1.803593 6 Li px + 9 -1.787791 1 Li pz 97 -1.762065 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.984593D-01 + Vector 97 Occ=0.000000D+00 E= 4.984669D-01 MO Center= 7.0D-03, 6.7D-01, 9.8D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.181724 5 Li s 123 2.166642 7 Li s - 69 -1.615980 5 Li s 127 -1.620687 7 Li s - 86 -1.580587 5 Li dyy 144 -1.568090 7 Li dyy - 43 1.218630 3 H s 88 -1.207876 5 Li dzz - 141 -1.197227 7 Li dxx 32 1.169260 2 H s + 65 2.181617 5 Li s 123 2.166542 7 Li s + 69 -1.615833 5 Li s 127 -1.620535 7 Li s + 86 -1.580633 5 Li dyy 144 -1.568137 7 Li dyy + 43 1.218661 3 H s 88 -1.207928 5 Li dzz + 141 -1.197284 7 Li dxx 32 1.169554 2 H s - Vector 98 Occ=0.000000D+00 E= 5.482169D-01 + Vector 98 Occ=0.000000D+00 E= 5.482279D-01 MO Center= 2.2D-02, 4.7D-02, 2.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.621437 1 Li s 102 -7.657381 6 Li s - 7 -3.403106 1 Li px 95 -3.398894 6 Li px - 9 -3.357713 1 Li pz 97 -3.334399 6 Li pz - 112 2.669593 6 Li dxx 24 -2.640717 1 Li dxx - 117 2.631813 6 Li dzz 29 -2.609949 1 Li dzz + 14 7.625201 1 Li s 102 -7.661183 6 Li s + 7 -3.403584 1 Li px 95 -3.399371 6 Li px + 9 -3.358179 1 Li pz 97 -3.334864 6 Li pz + 112 2.669672 6 Li dxx 24 -2.640794 1 Li dxx + 117 2.631890 6 Li dzz 29 -2.610022 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.947379D-01 + MO Center= 3.6D-03, 4.4D-01, 6.1D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.419990 5 Li s 131 -3.435652 7 Li s + 65 2.855851 5 Li s 123 -2.851447 7 Li s + 86 -2.049308 5 Li dyy 144 2.041417 7 Li dyy + 67 1.837996 5 Li py 125 -1.829296 7 Li py + 146 1.651685 7 Li dzz 83 -1.636174 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.739131D-01 + MO Center= 2.8D-02, 1.0D+00, 2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.315606 4 H s 32 2.298258 2 H s + 73 1.325639 5 Li s 65 1.289769 5 Li s + 123 -1.274361 7 Li s 131 -1.274688 7 Li s + 33 -1.170581 2 H s 53 1.161407 4 H s + 88 -0.974097 5 Li dzz 85 0.957721 5 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.837513D-01 + MO Center= -1.8D-02, -1.6D-01, -1.5D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.182269 1 Li s 131 -3.935492 7 Li s + 73 -3.906034 5 Li s 102 3.764118 6 Li s + 6 3.626277 1 Li s 94 3.557266 6 Li s + 96 -2.726263 6 Li py 126 -2.717028 7 Li pz + 8 -2.678354 1 Li py 66 -2.655113 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.325524D-01 + MO Center= 3.4D-02, 5.4D-01, -1.4D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.133803 3 H s 149 2.022283 8 H s + 126 1.798525 7 Li pz 65 1.788848 5 Li s + 66 1.770628 5 Li px 68 -1.767511 5 Li pz + 124 -1.739736 7 Li px 94 1.708061 6 Li s + 123 1.699314 7 Li s 88 -1.602530 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.447908D-01 + MO Center= -3.9D-02, -8.3D-01, -1.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.002874 4 H s 32 1.920956 2 H s + 123 1.523019 7 Li s 65 -1.404968 5 Li s + 29 -0.771762 1 Li dzz 112 -0.769116 6 Li dxx + 24 0.749448 1 Li dxx 117 0.739502 6 Li dzz + 97 -0.729565 6 Li pz 7 0.722603 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.813869D-01 + MO Center= -3.7D-02, -8.9D-01, 9.8D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.880144 1 Li s 102 -2.785906 6 Li s + 94 2.238042 6 Li s 6 -2.149531 1 Li s + 98 -1.524006 6 Li s 10 1.432894 1 Li s + 43 -1.201791 3 H s 150 1.205519 8 H s + 9 -1.154429 1 Li pz 7 -1.143269 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.898213D-01 + MO Center= 3.5D-04, -1.1D+00, -5.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.007821 6 Li pz 7 0.983099 1 Li px + 9 -0.974047 1 Li pz 95 -0.969192 6 Li px + 24 0.951470 1 Li dxx 29 -0.955656 1 Li dzz + 112 0.944540 6 Li dxx 117 -0.936682 6 Li dzz + 57 0.661803 4 H px 59 0.651563 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.166586D-01 + MO Center= 1.7D-02, 9.0D-01, 2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172805 1 Li s 131 -1.159898 7 Li s + 73 -1.153291 5 Li s 102 1.152362 6 Li s + 6 1.144300 1 Li s 67 -1.096009 5 Li py + 126 -1.095404 7 Li pz 125 -1.088989 7 Li py + 8 -1.070455 1 Li py 66 -1.072195 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.548506D-01 + MO Center= 3.4D-02, -2.7D-01, -5.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.392318 5 Li s 123 1.313015 7 Li s + 6 -1.023139 1 Li s 94 -0.987421 6 Li s + 73 -0.891518 5 Li s 14 0.865897 1 Li s + 67 -0.840079 5 Li py 149 -0.792792 8 H s + 42 -0.780174 3 H s 131 -0.771876 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.592188D-01 + MO Center= -1.4D-01, 2.0D-01, -6.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.474144 2 H s 52 -2.478165 4 H s + 131 1.239625 7 Li s 73 -1.176016 5 Li s + 125 1.048033 7 Li py 67 -0.995676 5 Li py + 123 -0.998651 7 Li s 126 0.928378 7 Li pz + 65 0.886017 5 Li s 66 -0.877573 5 Li px + + Vector 109 Occ=0.000000D+00 E= 8.631873D-01 + MO Center= 1.4D-01, 1.1D+00, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.405416 2 H s 52 -1.408051 4 H s + 156 0.856018 8 H pz 154 -0.850228 8 H px + 131 0.764042 7 Li s 73 -0.742763 5 Li s + 124 -0.707828 7 Li px 68 0.698271 5 Li pz + 125 0.638416 7 Li py 47 0.626571 3 H px + + Vector 110 Occ=0.000000D+00 E= 9.443125D-01 + MO Center= -4.1D-02, 8.2D-01, -3.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.940956 6 Li s 14 6.737863 1 Li s + 7 -2.032030 1 Li px 9 -2.006560 1 Li pz + 95 -1.877205 6 Li px 97 -1.840499 6 Li pz + 42 1.580670 3 H s 26 -1.126562 1 Li dxz + 24 -1.120215 1 Li dxx 96 1.118907 6 Li py + + Vector 111 Occ=0.000000D+00 E= 9.547452D-01 + MO Center= 7.8D-02, -2.2D-01, 7.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.611489 2 H s 52 2.621150 4 H s + 149 1.589850 8 H s 123 -1.418561 7 Li s + 65 -1.406188 5 Li s 14 -1.306400 1 Li s + 42 1.203957 3 H s 102 1.038824 6 Li s + 95 0.878698 6 Li px 97 0.862338 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.110860D+00 + MO Center= 2.6D-02, 9.1D-01, 1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.134172 3 H s 148 -2.120693 8 H s + 94 -1.463373 6 Li s 6 1.426349 1 Li s + 14 1.422036 1 Li s 102 -1.352904 6 Li s + 154 1.006807 8 H px 47 0.998854 3 H px + 49 0.986518 3 H pz 156 0.988766 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.118423D+00 + MO Center= -1.7D-03, 5.4D-01, 1.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.905409 7 Li dxy 78 0.898885 5 Li dxy + 81 0.887467 5 Li dyz 139 -0.888811 7 Li dyz + 142 0.695042 7 Li dxy 87 -0.683801 5 Li dyz + 84 -0.676348 5 Li dxy 145 0.666688 7 Li dyz + 9 -0.430890 1 Li pz 95 -0.422518 6 Li px + + Vector 114 Occ=0.000000D+00 E= 1.128770D+00 + MO Center= 1.4D-03, 1.2D-01, -4.5D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.618268 1 Li s 98 -2.606427 6 Li s + 102 -1.188903 6 Li s 14 1.167432 1 Li s + 94 -1.082136 6 Li s 6 1.061442 1 Li s + 136 0.750812 7 Li dxy 81 0.744338 5 Li dyz + 78 0.733160 5 Li dxy 139 0.715503 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.143134D+00 + MO Center= 1.2D-01, 5.9D-01, 3.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.294005 5 Li s 127 -1.185115 7 Li s + 65 1.047201 5 Li s 123 -1.026343 7 Li s + 53 -1.020281 4 H s 79 0.987321 5 Li dxz + 33 0.980178 2 H s 137 -0.958169 7 Li dxz + 73 -0.883909 5 Li s 131 0.883310 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.144483D+00 + MO Center= -6.6D-02, 7.4D-01, -6.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.592201 7 Li dzz 77 0.587171 5 Li dxx + 135 0.586525 7 Li dxx 82 -0.579617 5 Li dzz + 88 0.498799 5 Li dzz 141 -0.498759 7 Li dxx + 69 -0.490307 5 Li s 127 0.449221 7 Li s + 22 0.427358 1 Li dyz 19 -0.425080 1 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.151881D+00 + MO Center= -2.7D-02, -4.3D-01, 9.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.787025 7 Li s 69 2.756978 5 Li s + 98 -1.850837 6 Li s 10 -1.791877 1 Li s + 94 -1.402458 6 Li s 6 -1.326134 1 Li s + 123 1.108654 7 Li s 65 1.087541 5 Li s + 43 -1.033218 3 H s 150 -0.959631 8 H s + + Vector 118 Occ=0.000000D+00 E= 1.154879D+00 + MO Center= -1.3D-02, 2.0D-02, 8.9D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.550475 7 Li s 73 1.518976 5 Li s + 123 1.397699 7 Li s 65 -1.366231 5 Li s + 127 1.219995 7 Li s 69 -1.174527 5 Li s + 81 -0.757298 5 Li dyz 136 0.753996 7 Li dxy + 139 -0.747352 7 Li dyz 113 0.737845 6 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.157305D+00 + MO Center= -2.2D-02, 5.2D-01, 1.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.367853 1 Li s 73 -1.293516 5 Li s + 102 1.258412 6 Li s 131 -1.259424 7 Li s + 33 1.249219 2 H s 53 1.226268 4 H s + 43 1.082160 3 H s 150 1.081271 8 H s + 127 -0.935685 7 Li s 69 -0.894850 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.172591D+00 + MO Center= -2.2D-02, -6.7D-01, -1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.335755 1 Li s 94 -3.281297 6 Li s + 27 -1.427311 1 Li dyy 115 1.407323 6 Li dyy + 10 1.216311 1 Li s 98 -1.211497 6 Li s + 26 0.933819 1 Li dxz 114 -0.936194 6 Li dxz + 18 -0.798672 1 Li dxx 23 -0.797570 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.183612D+00 + MO Center= -7.0D-03, -1.1D+00, -9.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.811223 1 Li dyz 19 0.793510 1 Li dxy + 110 0.793553 6 Li dyz 107 -0.788347 6 Li dxy + 116 -0.743824 6 Li dyz 113 0.732225 6 Li dxy + 28 0.723756 1 Li dyz 25 -0.715142 1 Li dxy + 9 0.470792 1 Li pz 95 0.470411 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.195037D+00 + MO Center= -3.0D-02, -1.2D+00, -3.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.338194 6 Li s 6 3.310642 1 Li s + 98 -1.304045 6 Li s 10 1.293797 1 Li s + 20 -1.218543 1 Li dxz 108 1.222787 6 Li dxz + 114 -1.117722 6 Li dxz 26 1.109786 1 Li dxz + 115 0.953855 6 Li dyy 27 -0.932356 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.214882D+00 + MO Center= 4.1D-02, 8.1D-02, -4.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.248389 4 H s 33 -1.131684 2 H s + 85 -0.943685 5 Li dxz 143 0.928479 7 Li dxz + 79 0.886626 5 Li dxz 137 -0.868557 7 Li dxz + 127 -0.561402 7 Li s 69 0.545665 5 Li s + 68 0.510720 5 Li pz 66 -0.503604 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.220625D+00 + MO Center= -6.4D-02, -3.5D-01, -2.0D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.888235 2 H s 53 1.812667 4 H s + 65 -1.806992 5 Li s 123 -1.789814 7 Li s + 32 -1.178072 2 H s 52 -1.149887 4 H s + 102 0.945729 6 Li s 88 0.718576 5 Li dzz + 138 0.720039 7 Li dyy 141 0.721259 7 Li dxx + + Vector 125 Occ=0.000000D+00 E= 1.233435D+00 + MO Center= -2.9D-02, -6.8D-01, -5.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.104117 1 Li s 94 1.074606 6 Li s + 10 -0.864756 1 Li s 98 -0.854490 6 Li s + 21 -0.626247 1 Li dyy 109 -0.601619 6 Li dyy + 138 -0.544643 7 Li dyy 69 0.529225 5 Li s + 80 -0.531547 5 Li dyy 20 0.519647 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.244186D+00 + MO Center= -1.9D-02, -8.4D-01, -3.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.590750 6 Li dyz 19 0.573933 1 Li dxy + 107 -0.562433 6 Li dxy 22 -0.549608 1 Li dyz + 18 0.490545 1 Li dxx 23 -0.486005 1 Li dzz + 106 0.476208 6 Li dxx 111 -0.467066 6 Li dzz + 116 -0.352467 6 Li dyz 25 -0.342911 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.246539D+00 + MO Center= -1.1D-01, 1.5D-01, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.974766 5 Li s 123 2.967402 7 Li s + 6 2.789373 1 Li s 94 2.404702 6 Li s + 102 2.163373 6 Li s 73 -1.536552 5 Li s + 131 -1.532754 7 Li s 112 -1.325848 6 Li dxx + 117 -1.311243 6 Li dzz 24 -1.292203 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.266133D+00 + MO Center= 1.4D-01, -6.3D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.524097 1 Li s 102 -6.162564 6 Li s + 94 2.053418 6 Li s 7 -1.709038 1 Li px + 9 -1.687351 1 Li pz 95 -1.584643 6 Li px + 97 -1.552870 6 Li pz 6 -1.539405 1 Li s + 149 -1.351574 8 H s 42 1.170202 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.270003D+00 + MO Center= -3.6D-03, -8.8D-02, -2.0D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.117382 5 Li s 123 -1.100111 7 Li s + 80 -0.742741 5 Li dyy 138 0.739812 7 Li dyy + 83 -0.590971 5 Li dxx 146 0.591843 7 Li dzz + 88 -0.587946 5 Li dzz 141 0.585038 7 Li dxx + 139 0.503007 7 Li dyz 78 -0.491111 5 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.315285D+00 + MO Center= -1.6D-02, -7.0D-01, -1.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.421890 7 Li s 65 3.398644 5 Li s + 131 1.189799 7 Li s 73 -1.168827 5 Li s + 144 1.150022 7 Li dyy 86 -1.144080 5 Li dyy + 83 -1.074040 5 Li dxx 88 -1.074051 5 Li dzz + 141 1.077990 7 Li dxx 146 1.068793 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.342993D+00 + MO Center= -8.2D-03, -4.9D-01, -8.5D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.335523 5 Li s 127 2.334746 7 Li s + 102 1.711452 6 Li s 98 -1.664703 6 Li s + 10 -1.656405 1 Li s 73 -1.625794 5 Li s + 131 -1.621289 7 Li s 6 -1.582075 1 Li s + 14 1.543587 1 Li s 65 1.510874 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.376199D+00 + MO Center= 4.2D-02, 1.4D+00, 4.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.411554 8 H s 41 4.356642 3 H s + 94 -2.716816 6 Li s 47 2.305633 3 H px + 154 2.303797 8 H px 49 2.268965 3 H pz + 156 2.270033 8 H pz 6 2.121796 1 Li s + 14 2.018832 1 Li s 149 -1.872254 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.494743D+00 + MO Center= 1.4D+00, 7.2D-01, -1.4D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 22.012454 5 Li s 86 -7.491623 5 Li dyy + 83 -7.445947 5 Li dxx 88 -7.438988 5 Li dzz + 6 5.761570 1 Li s 94 5.519557 6 Li s + 123 -4.475771 7 Li s 61 -3.777185 5 Li s + 77 -3.626707 5 Li dxx 82 -3.634508 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.494867D+00 + MO Center= -1.4D+00, 5.5D-01, 1.4D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 21.542516 7 Li s 141 -7.321647 7 Li dxx + 144 -7.331948 7 Li dyy 146 -7.351617 7 Li dzz + 6 7.211906 1 Li s 94 6.910653 6 Li s + 119 -3.705314 7 Li s 135 -3.564972 7 Li dxx + 140 -3.545194 7 Li dzz 138 -3.501495 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.560751D+00 + MO Center= -3.5D-02, -7.1D-01, -3.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.129721 1 Li s 94 14.819724 6 Li s + 65 -9.186919 5 Li s 123 -9.222934 7 Li s + 27 -5.467607 1 Li dyy 115 -5.403381 6 Li dyy + 24 -5.305007 1 Li dxx 29 -5.306979 1 Li dzz + 112 -5.157571 6 Li dxx 117 -5.155144 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.587081D+00 + MO Center= 2.6D-03, -1.3D+00, -4.6D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.539244 6 Li s 6 16.083240 1 Li s + 112 6.377951 6 Li dxx 117 6.351135 6 Li dzz + 24 -6.249750 1 Li dxx 29 -6.229236 1 Li dzz + 115 5.872244 6 Li dyy 27 -5.675748 1 Li dyy + 14 4.954140 1 Li s 102 -4.917436 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.324533D+00 + MO Center= -9.6D-02, -2.9D-01, -7.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.005347 2 H s 52 1.982979 4 H s + 41 -1.880925 3 H s 33 -1.693200 2 H s + 53 -1.677336 4 H s 31 -1.629545 2 H s + 51 -1.610885 4 H s 69 1.433766 5 Li s + 127 1.436612 7 Li s 42 1.407050 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.327529D+00 + MO Center= 1.2D-01, 1.4D+00, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 3.515720 8 H s 41 -3.028575 3 H s + 149 -2.221993 8 H s 150 1.936225 8 H s + 42 1.748929 3 H s 43 -1.361002 3 H s + 147 -1.224926 8 H s 40 0.864320 3 H s + 32 -0.804780 2 H s 52 -0.790166 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.345166D+00 + MO Center= -5.4D-03, -1.1D+00, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.558428 4 H s 32 2.517997 2 H s + 51 1.919884 4 H s 31 -1.890525 2 H s + 53 1.624983 4 H s 33 -1.597320 2 H s + 50 -1.164059 4 H s 30 1.146555 2 H s + 131 -1.085902 7 Li s 73 1.070291 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.359737D+00 + MO Center= 2.5D-02, 1.4D+00, 4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.835660 3 H s 69 -1.738752 5 Li s + 127 -1.735823 7 Li s 150 1.709953 8 H s + 41 1.653750 3 H s 42 -1.601304 3 H s + 148 1.581817 8 H s 149 -1.548593 8 H s + 10 1.153287 1 Li s 98 1.137175 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.146213D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.811121 5 Li s 123 0.810978 7 Li s + 148 0.744127 8 H s 41 0.739425 3 H s + 69 -0.553831 5 Li s 127 -0.554179 7 Li s + 44 0.539793 3 H px 151 -0.536496 8 H px + 46 0.532002 3 H pz 153 -0.527904 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.716225D+00 + MO Center= 1.7D-02, 7.1D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.204507 1 Li s 94 1.165206 6 Li s + 42 0.784665 3 H s 65 0.771253 5 Li s + 123 0.771110 7 Li s 149 0.769403 8 H s + 45 0.706622 3 H py 152 0.693690 8 H py + 32 -0.624321 2 H s 52 -0.618856 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.756798D+00 + MO Center= 2.0D-02, 4.5D-01, 1.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.019009 4 H s 32 1.013221 2 H s + 153 0.463497 8 H pz 151 -0.456006 8 H px + 46 0.452255 3 H pz 44 -0.445904 3 H px + 56 0.382462 4 H pz 34 -0.373858 2 H px + 36 0.368696 2 H pz 54 -0.363946 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.768187D+00 + MO Center= 1.1D-03, 3.8D-02, 9.6D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.702907 6 Li s 6 0.694350 1 Li s + 10 -0.677697 1 Li s 94 -0.672841 6 Li s + 45 0.565520 3 H py 152 -0.564063 8 H py + 34 -0.493867 2 H px 54 -0.486888 4 H px + 36 -0.480904 2 H pz 56 -0.482409 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.791717D+00 + MO Center= 3.0D-02, 1.8D+00, 3.8D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.664252 3 H pz 44 0.654385 3 H px + 153 0.632874 8 H pz 151 -0.623566 8 H px + 49 0.547923 3 H pz 47 -0.539892 3 H px + 156 -0.525958 8 H pz 154 0.518167 8 H px + 66 -0.118806 5 Li px 88 -0.116339 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.827611D+00 + MO Center= 2.0D-02, 2.2D-01, 2.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.987592 2 H s 52 -0.985885 4 H s + 65 0.973004 5 Li s 123 -0.976551 7 Li s + 35 -0.484612 2 H py 55 0.482957 4 H py + 153 -0.445229 8 H pz 151 0.438882 8 H px + 46 -0.404489 3 H pz 44 0.398244 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.842220D+00 + MO Center= -3.0D-02, -1.0D+00, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.655259 2 H px 54 -0.641058 4 H px + 56 -0.640098 4 H pz 36 0.635437 2 H pz + 37 -0.507350 2 H px 57 0.496450 4 H px + 59 0.495687 4 H pz 39 -0.492026 2 H pz + 95 -0.380848 6 Li px 9 -0.378406 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.871249D+00 + MO Center= 1.6D-02, 6.3D-01, -4.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.891333 6 Li s 14 3.775202 1 Li s + 7 -1.093633 1 Li px 95 -1.079286 6 Li px + 9 -1.070503 1 Li pz 97 -1.063433 6 Li pz + 24 -0.747794 1 Li dxx 45 0.741688 3 H py + 112 0.743736 6 Li dxx 29 -0.734392 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.873189D+00 + MO Center= -2.5D-02, -9.9D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.705727 2 H py 55 -0.707963 4 H py + 38 -0.574971 2 H py 58 0.576434 4 H py + 67 0.466188 5 Li py 125 -0.467179 7 Li py + 36 0.429471 2 H pz 54 -0.415312 4 H px + 56 0.385535 4 H pz 34 -0.380719 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.893643D+00 + MO Center= -8.7D-03, -7.9D-01, -1.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.808220 1 Li s 35 0.727690 2 H py + 55 0.730127 4 H py 38 -0.609157 2 H py + 58 -0.610849 4 H py 73 -0.591660 5 Li s + 131 -0.593536 7 Li s 67 -0.586559 5 Li py + 125 -0.583387 7 Li py 126 -0.539228 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.949115D+00 + MO Center= 9.7D-03, -2.7D-01, 3.8D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.303740 2 H s 52 1.310188 4 H s + 65 -0.837813 5 Li s 123 -0.831295 7 Li s + 149 0.664092 8 H s 42 0.610660 3 H s + 33 -0.600123 2 H s 53 -0.601642 4 H s + 56 -0.529842 4 H pz 34 -0.518569 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.322908D+00 + MO Center= 1.6D+00, 9.2D-01, -1.6D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.353433 5 Li s 60 -1.609115 5 Li s + 61 1.298310 5 Li s 86 -1.144900 5 Li dyy + 83 -1.090505 5 Li dxx 88 -1.089803 5 Li dzz + 80 -1.018059 5 Li dyy 77 -0.997728 5 Li dxx + 82 -0.998632 5 Li dzz 131 -0.609700 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.323036D+00 + MO Center= -1.5D+00, 9.0D-01, 1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.351678 7 Li s 118 -1.609800 7 Li s + 119 1.299504 7 Li s 144 -1.144083 7 Li dyy + 141 -1.088203 7 Li dxx 146 -1.086326 7 Li dzz + 138 -1.017823 7 Li dyy 135 -0.997666 7 Li dxx + 140 -0.998340 7 Li dzz 73 -0.600348 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.330278D+00 + MO Center= -1.9D-02, -1.3D+00, -2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.151216 1 Li s 94 -3.145606 6 Li s + 1 -1.145528 1 Li s 89 1.149344 6 Li s + 2 0.935854 1 Li s 90 -0.940500 6 Li s + 27 -0.723685 1 Li dyy 115 0.720304 6 Li dyy + 117 0.701743 6 Li dzz 21 -0.698165 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.391167D+00 + MO Center= -1.9D-02, -1.3D+00, -2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.030039 1 Li s 94 3.042813 6 Li s + 1 -1.126988 1 Li s 89 -1.130821 6 Li s + 2 0.916988 1 Li s 90 0.920376 6 Li s + 24 -0.771803 1 Li dxx 29 -0.771411 1 Li dzz + 112 -0.773856 6 Li dxx 117 -0.774359 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.886023D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.356755 3 H s 148 -1.360350 8 H s + 149 -1.050249 8 H s 42 1.044490 3 H s + 47 0.945304 3 H px 154 0.947630 8 H px + 49 0.930581 3 H pz 156 0.933466 8 H pz + 44 -0.784789 3 H px 151 -0.785992 8 H px alpha - beta orbital overlaps @@ -24249,32 +38047,32 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 23 - overlap 0.819 0.972 0.788 0.864 0.968 0.976 0.882 0.786 0.838 0.823 + overlap 0.819 0.972 0.788 0.864 0.967 0.976 0.878 0.785 0.841 0.825 alpha 21 22 23 24 25 26 27 28 29 30 - beta 25 17 28 20 25 26 24 29 27 31 - overlap 0.644 0.530 0.984 0.970 0.619 0.576 0.842 0.858 0.894 0.944 + beta 25 22 28 20 25 26 24 29 27 31 + overlap 0.636 0.554 0.985 0.970 0.629 0.647 0.832 0.871 0.950 0.943 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 37 35 36 38 34 39 40 - overlap 0.873 0.914 0.967 0.814 0.969 0.918 0.785 0.839 0.796 0.938 + beta 30 32 33 35 36 37 34 38 39 40 + overlap 0.870 0.932 0.966 0.971 0.916 0.778 0.796 0.777 0.789 0.927 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 47 45 44 46 48 49 53 - overlap 0.945 0.943 0.968 0.981 0.871 0.971 0.949 0.859 0.975 0.860 + overlap 0.947 0.943 0.970 0.981 0.873 0.974 0.949 0.859 0.975 0.861 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 55 54 56 51 52 58 57 60 59 - overlap 0.935 0.989 0.986 0.736 0.765 0.936 0.955 0.962 0.894 0.868 + overlap 0.934 0.989 0.985 0.737 0.766 0.937 0.955 0.962 0.889 0.863 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 67 69 72 - overlap 0.881 0.972 0.870 0.983 0.963 0.966 0.706 0.672 0.948 0.993 + overlap 0.881 0.972 0.870 0.983 0.963 0.966 0.706 0.672 0.950 0.993 alpha 71 72 73 74 75 76 77 78 79 80 @@ -24284,7 +38082,7 @@ task dft frequencies numerical alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 86 85 84 87 88 89 90 - overlap 0.945 0.997 0.945 0.997 0.892 0.883 0.994 0.929 0.867 0.994 + overlap 0.945 0.997 0.945 0.997 0.891 0.882 0.994 0.929 0.867 0.994 alpha 91 92 93 94 95 96 97 98 99 100 @@ -24294,22 +38092,22 @@ task dft frequencies numerical alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 108 107 109 110 - overlap 0.999 0.994 0.996 0.999 0.999 0.996 0.892 0.898 0.990 0.997 + overlap 0.999 0.994 0.996 0.999 0.999 0.996 0.893 0.899 0.990 0.997 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 118 116 117 115 120 119 - overlap 0.997 0.932 0.925 0.935 0.865 0.855 0.935 0.800 0.872 0.860 + overlap 0.997 0.932 0.925 0.935 0.865 0.855 0.935 0.801 0.871 0.860 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 124 123 127 125 128 126 129 130 - overlap 0.968 0.914 0.962 0.983 0.916 0.937 0.964 0.968 0.983 0.978 + overlap 0.968 0.914 0.962 0.983 0.915 0.936 0.964 0.968 0.983 0.978 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 134 133 135 136 138 137 139 140 - overlap 0.993 0.993 0.758 0.759 0.997 0.999 0.909 0.899 1.000 0.976 + overlap 0.993 0.993 0.763 0.764 0.997 0.999 0.909 0.899 1.000 0.976 alpha 141 142 143 144 145 146 147 148 149 150 @@ -24319,7 +38117,7 @@ task dft frequencies numerical alpha 151 152 153 154 155 156 beta 148 152 153 154 155 156 - overlap 0.935 0.734 0.735 1.000 1.000 0.989 + overlap 0.935 0.728 0.728 1.000 1.000 0.989 -------------------------- Expectation value of S2: @@ -24329,13 +38127,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00677803 y = -0.21770700 z = -0.00837052 + x = -0.00677605 y = -0.21769089 z = -0.00836931 moments of inertia (a.u.) ------------------ - 361.471648660014 -1.504837920102 77.672840828141 - -1.504837920102 402.508754117666 -0.676226903493 - 77.672840828141 -0.676226903493 358.981547727827 + 361.460990132767 -1.504787273031 77.670576290733 + -1.504787273031 402.496150966638 -0.676421905678 + 77.670576290733 -0.676421905678 358.970628033884 Multipole analysis of the density --------------------------------- @@ -24344,18 +38142,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.012630 0.018128 0.035842 -0.041340 - 1 0 1 0 0.519245 0.201499 1.751876 -1.434129 - 1 0 0 1 0.010146 0.020886 0.042323 -0.053064 + 1 1 0 0 0.012625 0.018106 0.035838 -0.041319 + 1 0 1 0 0.519262 0.201394 1.751826 -1.433957 + 1 0 0 1 0.010141 0.020870 0.042322 -0.053051 - 2 2 0 0 -4.651854 -54.214960 -41.481627 91.044733 - 2 1 1 0 0.231007 -0.284069 -0.574453 1.089529 - 2 1 0 1 -6.838215 13.020932 18.120200 -37.979347 - 2 0 2 0 -5.421763 -49.183878 -42.040873 85.802988 - 2 0 1 1 0.185045 -0.135033 -0.428945 0.749023 - 2 0 0 2 -4.436315 -54.638445 -42.063786 92.265916 + 2 2 0 0 -4.652030 -54.213415 -41.480566 91.041951 + 2 1 1 0 0.230981 -0.284068 -0.574429 1.089478 + 2 1 0 1 -6.837857 13.020700 18.119789 -37.978345 + 2 0 2 0 -5.422004 -49.182740 -42.039887 85.800623 + 2 0 1 1 0.185033 -0.135090 -0.428980 0.749102 + 2 0 0 2 -4.436510 -54.636994 -42.062770 92.263254 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 25.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -24371,26 +38229,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.145759 -2.402746 -2.124965 -0.000865 0.000000 -0.000877 - 2 h -2.158735 -1.990221 2.103970 -0.000153 -0.002818 0.000000 - 3 h -0.512749 3.384251 -0.489185 0.001607 -0.002083 0.001557 - 4 h 2.075518 -1.966131 -2.198168 -0.000049 -0.002837 -0.000112 - 5 li 3.044555 1.794771 -3.041553 0.000109 0.004827 0.000199 - 6 li 2.058003 -2.539563 2.011458 0.000895 0.000074 0.000852 - 7 li -3.000851 1.759440 3.101165 0.000197 0.004780 0.000105 - 8 h 0.686782 3.302268 0.692004 -0.001741 -0.001943 -0.001725 + 1 li -2.145719 -2.402698 -2.124930 -0.000865 0.000001 -0.000876 + 2 h -2.158730 -1.990217 2.103961 -0.000153 -0.002818 0.000000 + 3 h -0.512754 3.384210 -0.489190 0.001607 -0.002084 0.001557 + 4 h 2.075510 -1.966131 -2.198165 -0.000049 -0.002837 -0.000112 + 5 li 3.044507 1.794760 -3.041502 0.000108 0.004826 0.000200 + 6 li 2.057970 -2.539507 2.011427 0.000894 0.000075 0.000852 + 7 li -3.000799 1.759432 3.101118 0.000198 0.004779 0.000104 + 8 h 0.686779 3.302220 0.692007 -0.001741 -0.001943 -0.001725 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.79 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.81 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -29.68668121 -3.7D-04 0.00483 0.00188 0.02148 0.03262 413.3 +@ 5 -29.68668123 -3.7D-04 0.00483 0.00188 0.02148 0.03264 28.0 @@ -24425,9 +38283,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -24451,7 +38309,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -24463,1011 +38321,1615 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 400.1 - Time prior to 1st pass: 400.1 + Time after variat. SCF: 28.2 + Time prior to 1st pass: 28.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6869097101 -4.86D+01 2.11D-04 1.45D-05 404.6 - 5.40D-05 1.36D-05 - d= 0,ls=0.0,diis 2 -29.6869153025 -5.59D-06 9.67D-05 6.83D-06 409.0 - 2.80D-05 6.45D-06 - d= 0,ls=0.0,diis 3 -29.6869228882 -7.59D-06 6.69D-05 6.60D-07 413.5 - 1.12D-05 5.73D-07 - d= 0,ls=0.0,diis 4 -29.6869237212 -8.33D-07 1.66D-05 6.70D-08 417.9 - 2.48D-06 3.72D-08 - d= 0,ls=0.0,diis 5 -29.6869237874 -6.61D-08 7.84D-06 1.19D-08 422.1 - 8.83D-07 2.40D-09 + d= 0,ls=0.0,diis 1 -29.6869096455 -4.86D+01 2.08D-04 1.44D-05 28.4 + 5.39D-05 1.35D-05 + d= 0,ls=0.0,diis 2 -29.6869152272 -5.58D-06 9.73D-05 6.82D-06 28.7 + 2.79D-05 6.43D-06 + d= 0,ls=0.0,diis 3 -29.6869227910 -7.56D-06 6.62D-05 6.59D-07 28.9 + 1.11D-05 5.71D-07 + d= 0,ls=0.0,diis 4 -29.6869236215 -8.30D-07 1.66D-05 6.69D-08 29.1 + 2.47D-06 3.72D-08 + d= 0,ls=0.0,diis 5 -29.6869236879 -6.64D-08 8.06D-06 1.19D-08 29.4 + 8.82D-07 2.40D-09 - Total DFT energy = -29.686923787381 - One electron energy = -76.358346561429 - Coulomb energy = 33.611699182139 - Exchange-Corr. energy = -5.823829929168 - Nuclear repulsion energy = 18.883553521076 + Total DFT energy = -29.686923687941 + One electron energy = -76.358460685855 + Coulomb energy = 33.611753944423 + Exchange-Corr. energy = -5.823830729137 + Nuclear repulsion energy = 18.883613782628 - Numeric. integr. density = 14.999998774887 + Numeric. integr. density = 14.999998774110 - Total iterative time = 22.0s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.791608D+00 + Vector 1 Occ=1.000000D+00 E=-1.791609D+00 MO Center= 1.6D+00, 9.4D-01, -1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587485 5 Li s 61 0.433682 5 Li s + 60 0.587486 5 Li s 61 0.433682 5 Li s + 65 0.106047 5 Li s 86 -0.042430 5 Li dyy + 83 -0.042192 5 Li dxx 88 -0.042267 5 Li dzz + 73 -0.027727 5 Li s 131 0.027100 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.791464D+00 + Vector 2 Occ=1.000000D+00 E=-1.791465D+00 MO Center= -1.6D+00, 9.2D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587479 7 Li s 119 0.433708 7 Li s + 123 0.105950 7 Li s 144 -0.042370 7 Li dyy + 141 -0.042069 7 Li dxx 146 -0.042162 7 Li dzz + 131 -0.029072 7 Li s 73 0.028479 5 Li s Vector 3 Occ=1.000000D+00 E=-1.762806D+00 MO Center= -9.3D-01, -1.3D+00, -9.3D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.561032 1 Li s 2 0.411816 1 Li s - 89 0.175767 6 Li s + 1 0.561009 1 Li s 2 0.411799 1 Li s + 89 0.175841 6 Li s 90 0.129938 6 Li s + 6 0.109743 1 Li s 24 -0.045300 1 Li dxx + 29 -0.045255 1 Li dzz 27 -0.044602 1 Li dyy + 94 0.034906 6 Li s 102 -0.027329 6 Li s Vector 4 Occ=1.000000D+00 E=-1.762580D+00 MO Center= 8.9D-01, -1.3D+00, 8.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.561157 6 Li s 90 0.411238 6 Li s - 1 -0.176122 1 Li s + 89 0.561133 6 Li s 90 0.411221 6 Li s + 1 -0.176197 1 Li s 2 -0.128271 1 Li s + 94 0.109589 6 Li s 112 -0.047594 6 Li dxx + 117 -0.047454 6 Li dzz 115 -0.045266 6 Li dyy + 6 -0.033802 1 Li s 98 0.028209 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.334619D-01 + Vector 5 Occ=1.000000D+00 E=-4.334630D-01 MO Center= 4.4D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.242252 3 H s 148 0.241704 8 H s - 40 0.168062 3 H s 147 0.168108 8 H s - 149 0.163983 8 H s 42 0.162596 3 H s + 40 0.168062 3 H s 147 0.168107 8 H s + 149 0.163982 8 H s 42 0.162595 3 H s + 65 0.083917 5 Li s 123 0.083796 7 Li s + 69 0.056269 5 Li s 127 0.056291 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.833025D-01 + Vector 6 Occ=1.000000D+00 E=-2.833030D-01 MO Center= -1.6D-02, -8.6D-01, -2.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.214101 4 H s 6 0.212607 1 Li s - 32 0.213442 2 H s 94 0.211769 6 Li s - 31 0.168343 2 H s 51 0.168857 4 H s + 52 0.214100 4 H s 6 0.212606 1 Li s + 32 0.213440 2 H s 94 0.211769 6 Li s + 31 0.168343 2 H s 51 0.168858 4 H s + 65 0.115475 5 Li s 123 0.115261 7 Li s + 30 0.110842 2 H s 50 0.111149 4 H s - Vector 7 Occ=1.000000D+00 E=-2.537934D-01 + Vector 7 Occ=1.000000D+00 E=-2.537941D-01 MO Center= -2.1D-02, -8.8D-01, -1.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248342 2 H s 52 -0.247836 4 H s - 31 0.188694 2 H s 51 -0.188283 4 H s - 65 -0.170965 5 Li s 123 0.171301 7 Li s + 32 0.248344 2 H s 52 -0.247838 4 H s + 31 0.188694 2 H s 51 -0.188282 4 H s + 65 -0.170963 5 Li s 123 0.171300 7 Li s + 30 0.122251 2 H s 50 -0.121968 4 H s + 97 0.068141 6 Li pz 9 0.067781 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.724177D-01 + Vector 8 Occ=1.000000D+00 E=-1.724183D-01 MO Center= 6.0D-03, 6.8D-01, 7.8D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.615144 1 Li s 102 -0.611962 6 Li s - 150 -0.545758 8 H s 43 0.538738 3 H s - 10 0.361481 1 Li s 98 -0.359473 6 Li s - 149 -0.248039 8 H s 42 0.246541 3 H s - 94 -0.160525 6 Li s 6 0.158784 1 Li s + 14 0.614321 1 Li s 102 -0.611162 6 Li s + 150 -0.545747 8 H s 43 0.538732 3 H s + 10 0.361468 1 Li s 98 -0.359459 6 Li s + 149 -0.248042 8 H s 42 0.246544 3 H s + 94 -0.160523 6 Li s 6 0.158781 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.473263D-01 + Vector 9 Occ=0.000000D+00 E=-1.473262D-01 MO Center= 9.9D-02, 1.5D+00, -1.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.358111 1 Li s 98 0.327927 6 Li s - 65 0.190370 5 Li s 123 0.183603 7 Li s - 71 0.155516 5 Li py 129 0.150056 7 Li py + 10 0.358203 1 Li s 98 0.328017 6 Li s + 65 0.190393 5 Li s 123 0.183622 7 Li s + 71 0.155604 5 Li py 129 0.150139 7 Li py + 12 0.142601 1 Li py 100 0.136483 6 Li py + 14 0.128252 1 Li s 70 0.128019 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.444303D-01 + Vector 10 Occ=0.000000D+00 E=-1.444300D-01 MO Center= -2.0D-02, 1.9D+00, 9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.358505 7 Li s 69 0.355087 5 Li s - 73 0.308621 5 Li s 131 -0.307469 7 Li s - 123 -0.247185 7 Li s 65 0.242850 5 Li s - 129 -0.178102 7 Li py 71 0.174703 5 Li py + 127 -0.358313 7 Li s 69 0.354909 5 Li s + 73 0.311812 5 Li s 131 -0.310702 7 Li s + 123 -0.247200 7 Li s 65 0.242861 5 Li s + 129 -0.178189 7 Li py 71 0.174785 5 Li py + 125 -0.124264 7 Li py 67 0.122695 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.210389D-01 + Vector 11 Occ=0.000000D+00 E=-1.210381D-01 MO Center= -5.9D-02, -4.1D-01, -5.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.098815 6 Li s 14 1.092209 1 Li s - 73 -1.019960 5 Li s 131 -1.022812 7 Li s - 98 0.595395 6 Li s 33 -0.590245 2 H s - 53 -0.591356 4 H s 10 0.564587 1 Li s - 16 0.213408 1 Li py 104 0.213684 6 Li py + 102 1.102479 6 Li s 14 1.095966 1 Li s + 73 -1.023574 5 Li s 131 -1.026430 7 Li s + 98 0.594886 6 Li s 33 -0.590075 2 H s + 53 -0.591187 4 H s 10 0.564085 1 Li s + 16 0.214136 1 Li py 104 0.214482 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.138753D-01 - MO Center= -2.3D-05, 3.5D-01, 2.6D-03, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.138744D-01 + MO Center= -1.4D-05, 3.5D-01, 2.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.231298 5 Li px 128 -0.227465 7 Li px - 130 -0.226525 7 Li pz 72 0.223469 5 Li pz - 66 0.200309 5 Li px 124 -0.198881 7 Li px - 68 0.195229 5 Li pz 126 -0.196013 7 Li pz + 70 0.231409 5 Li px 128 -0.227584 7 Li px + 130 -0.226632 7 Li pz 72 0.223585 5 Li pz + 66 0.200293 5 Li px 124 -0.198865 7 Li px + 68 0.195210 5 Li pz 126 -0.195993 7 Li pz + 97 -0.119916 6 Li pz 9 0.117620 1 Li pz - Vector 13 Occ=0.000000D+00 E=-1.132878D-01 + Vector 13 Occ=0.000000D+00 E=-1.132860D-01 MO Center= -5.0D-02, -2.5D+00, -6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.407359 1 Li py 100 0.405472 6 Li py - 14 -0.305556 1 Li s 102 -0.304677 6 Li s - 43 -0.211353 3 H s 150 -0.185861 8 H s + 12 0.407687 1 Li py 100 0.405795 6 Li py + 14 -0.310460 1 Li s 102 -0.309404 6 Li s + 43 -0.211324 3 H s 150 -0.185828 8 H s + 73 0.142770 5 Li s 131 0.141709 7 Li s + 8 0.118224 1 Li py 96 0.116230 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.089905D-01 - MO Center= 1.6D-02, -1.1D+00, 6.8D-03, r^2= 1.8D+01 + Vector 14 Occ=0.000000D+00 E=-1.089889D-01 + MO Center= 1.6D-02, -1.1D+00, 6.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.908982 6 Li s 14 1.878121 1 Li s - 150 1.033215 8 H s 43 -1.010487 3 H s - 149 0.343711 8 H s 42 -0.335319 3 H s - 98 -0.331561 6 Li s 10 0.320965 1 Li s - 94 -0.257125 6 Li s 6 0.255067 1 Li s + 102 -1.922840 6 Li s 14 1.891589 1 Li s + 150 1.033157 8 H s 43 -1.010390 3 H s + 149 0.343741 8 H s 42 -0.335356 3 H s + 98 -0.331450 6 Li s 10 0.320946 1 Li s + 94 -0.257154 6 Li s 6 0.255090 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.353443D-02 + Vector 15 Occ=0.000000D+00 E=-9.351936D-02 MO Center= 8.0D-02, 2.3D+00, 4.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.029513 7 Li s 73 -2.011629 5 Li s - 14 1.960590 1 Li s 102 1.920794 6 Li s - 53 -0.592067 4 H s 33 -0.586845 2 H s - 71 -0.455746 5 Li py 129 -0.455648 7 Li py - 72 -0.433310 5 Li pz 128 -0.419870 7 Li px + 131 -2.035675 7 Li s 73 -2.017761 5 Li s + 14 1.964704 1 Li s 102 1.929221 6 Li s + 53 -0.593436 4 H s 33 -0.588186 2 H s + 71 -0.456855 5 Li py 129 -0.456753 7 Li py + 72 -0.434784 5 Li pz 128 -0.421294 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.070075D-02 - MO Center= -3.7D-02, -5.2D-01, 1.6D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.068951D-02 + MO Center= -3.7D-02, -5.2D-01, 1.7D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.736310 5 Li s 131 -1.709490 7 Li s - 69 -0.891276 5 Li s 127 0.892603 7 Li s - 72 -0.494181 5 Li pz 128 0.489763 7 Li px - 130 -0.486669 7 Li pz 70 0.475888 5 Li px - 75 -0.396940 5 Li py 133 0.392015 7 Li py + 73 1.767241 5 Li s 131 -1.740427 7 Li s + 69 -0.892883 5 Li s 127 0.894267 7 Li s + 72 -0.494537 5 Li pz 128 0.490149 7 Li px + 130 -0.487025 7 Li pz 70 0.476210 5 Li px + 75 -0.398721 5 Li py 133 0.393714 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.982031D-02 - MO Center= 3.7D-02, 1.8D+00, 4.3D-02, r^2= 4.5D+01 + Vector 17 Occ=0.000000D+00 E=-7.979651D-02 + MO Center= 3.9D-02, 1.8D+00, 4.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.842639 6 Li s 14 5.765456 1 Li s - 98 1.969433 6 Li s 10 -1.924483 1 Li s - 15 0.817826 1 Li px 17 0.809597 1 Li pz - 103 0.796453 6 Li px 104 -0.798177 6 Li py - 105 0.779061 6 Li pz 16 0.720476 1 Li py + 102 -5.933296 6 Li s 14 5.851169 1 Li s + 98 1.971324 6 Li s 10 -1.925864 1 Li s + 15 0.826567 1 Li px 17 0.818232 1 Li pz + 104 -0.809946 6 Li py 103 0.805052 6 Li px + 105 0.787446 6 Li pz 16 0.730924 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.482270D-02 - MO Center= 8.7D-03, 1.1D+00, 7.6D-03, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.478781D-02 + MO Center= 6.6D-03, 1.0D+00, 5.5D-03, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.536838 5 Li s 131 2.522746 7 Li s - 14 -1.755594 1 Li s 102 -1.492838 6 Li s - 10 -1.207227 1 Li s 98 -1.198138 6 Li s - 69 -0.711453 5 Li s 127 -0.713867 7 Li s - 33 0.624684 2 H s 53 0.623160 4 H s + 73 2.560645 5 Li s 131 2.546403 7 Li s + 14 -1.771619 1 Li s 102 -1.521504 6 Li s + 10 -1.211216 1 Li s 98 -1.200189 6 Li s + 69 -0.720874 5 Li s 127 -0.723343 7 Li s + 33 0.628331 2 H s 53 0.626774 4 H s - Vector 19 Occ=0.000000D+00 E=-7.158880D-02 - MO Center= 2.2D-02, -4.5D-01, 3.7D-03, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.153502D-02 + MO Center= 2.2D-02, -4.7D-01, 3.9D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.048412 2 H s 53 -1.049313 4 H s - 69 0.931167 5 Li s 73 0.931412 5 Li s - 127 -0.920147 7 Li s 131 -0.912466 7 Li s - 130 0.743401 7 Li pz 70 -0.735793 5 Li px - 72 0.725346 5 Li pz 128 -0.710279 7 Li px + 33 1.055475 2 H s 53 -1.056448 4 H s + 69 0.933123 5 Li s 127 -0.921967 7 Li s + 73 0.890287 5 Li s 131 -0.872434 7 Li s + 130 0.747035 7 Li pz 70 -0.739386 5 Li px + 72 0.728900 5 Li pz 128 -0.713744 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.563856D-02 - MO Center= 1.2D-02, 2.9D+00, 1.5D-02, r^2= 4.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.553728D-02 + MO Center= 1.5D-02, 2.9D+00, 1.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.190613 7 Li s 73 3.139603 5 Li s - 69 -1.422686 5 Li s 127 1.413846 7 Li s - 71 0.957962 5 Li py 129 -0.951277 7 Li py - 134 0.814148 7 Li pz 74 -0.796619 5 Li px - 76 0.797319 5 Li pz 132 -0.791901 7 Li px + 131 -3.393434 7 Li s 73 3.342196 5 Li s + 69 -1.449322 5 Li s 127 1.440055 7 Li s + 71 0.972116 5 Li py 129 -0.965188 7 Li py + 134 0.843079 7 Li pz 74 -0.824819 5 Li px + 76 0.828128 5 Li pz 132 -0.822450 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.468301D-02 - MO Center= -6.5D-02, -2.7D+00, -7.7D-02, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.462488D-02 + MO Center= -6.4D-02, -2.7D+00, -7.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.207880 6 Li s 14 4.039739 1 Li s - 43 2.367817 3 H s 150 -2.377509 8 H s - 12 -0.922052 1 Li py 100 0.913360 6 Li py - 10 -0.874098 1 Li s 16 -0.826079 1 Li py - 104 0.799682 6 Li py 98 0.738776 6 Li s + 102 -4.400572 6 Li s 14 4.254910 1 Li s + 43 2.379303 3 H s 150 -2.389369 8 H s + 12 -0.926927 1 Li py 100 0.918898 6 Li py + 10 -0.867859 1 Li s 16 -0.804631 1 Li py + 104 0.778815 6 Li py 98 0.735799 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.283270D-02 - MO Center= -8.0D-02, -2.0D+00, -7.8D-02, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.273488D-02 + MO Center= -8.2D-02, -1.9D+00, -8.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.412942 5 Li s 131 -5.395001 7 Li s - 14 4.973017 1 Li s 102 4.844487 6 Li s - 69 -1.469807 5 Li s 127 -1.476450 7 Li s - 10 1.209630 1 Li s 98 1.189356 6 Li s - 16 1.163980 1 Li py 33 1.150307 2 H s + 73 -5.248467 5 Li s 131 -5.228081 7 Li s + 14 4.808200 1 Li s 102 4.678266 6 Li s + 69 -1.485146 5 Li s 127 -1.492141 7 Li s + 10 1.204860 1 Li s 98 1.183883 6 Li s + 33 1.172203 2 H s 53 1.168376 4 H s - Vector 23 Occ=0.000000D+00 E=-6.163895D-02 - MO Center= 3.2D-02, 8.9D-01, 3.4D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.152300D-02 + MO Center= 3.0D-02, 8.5D-01, 3.1D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.898062 7 Li px 74 0.887862 5 Li px - 76 0.885959 5 Li pz 134 -0.868230 7 Li pz - 13 -0.194193 1 Li pz 101 0.189120 6 Li pz - 11 0.188127 1 Li px 99 -0.186196 6 Li px - 124 0.171343 7 Li px 66 -0.168625 5 Li px + 132 -0.875772 7 Li px 74 0.869367 5 Li px + 76 0.863901 5 Li pz 134 -0.849934 7 Li pz + 105 -0.190168 6 Li pz 13 -0.187552 1 Li pz + 103 0.184237 6 Li px 101 0.182891 6 Li pz + 11 0.181574 1 Li px 99 -0.180121 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.024135D-02 - MO Center= -5.6D-02, -1.4D+00, -1.0D-01, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.017128D-02 + MO Center= -5.5D-02, -1.4D+00, -1.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.073520 1 Li pz 15 2.007565 1 Li px - 103 -2.010924 6 Li px 105 2.011434 6 Li pz - 74 1.194409 5 Li px 76 1.162757 5 Li pz - 132 -1.145884 7 Li px 134 -1.144765 7 Li pz - 13 -0.829039 1 Li pz 11 0.802165 1 Li px + 17 -2.053479 1 Li pz 15 1.988955 1 Li px + 103 -1.990119 6 Li px 105 1.990571 6 Li pz + 74 1.192696 5 Li px 76 1.156950 5 Li pz + 132 -1.139728 7 Li px 134 -1.142431 7 Li pz + 13 -0.836392 1 Li pz 11 0.809369 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.983356D-02 - MO Center= -1.2D+00, -3.6D-02, -1.2D+00, r^2= 4.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.975835D-02 + MO Center= -9.7D-01, -5.3D-03, -9.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.261418 1 Li py 104 -1.978068 6 Li py - 150 -1.809631 8 H s 43 1.613581 3 H s - 14 1.518367 1 Li s 15 -1.177444 1 Li px - 17 -1.081241 1 Li pz 134 1.062901 7 Li pz - 74 1.035870 5 Li px 132 1.037273 7 Li px + 16 2.270363 1 Li py 104 -2.024695 6 Li py + 150 -1.853656 8 H s 43 1.680833 3 H s + 14 1.518169 1 Li s 15 -1.135496 1 Li px + 134 1.073123 7 Li pz 132 1.051964 7 Li px + 74 1.045709 5 Li px 17 -1.039092 1 Li pz - Vector 26 Occ=0.000000D+00 E=-5.955106D-02 - MO Center= 1.2D+00, -1.6D+00, 1.2D+00, r^2= 5.4D+01 + Vector 26 Occ=0.000000D+00 E=-5.942091D-02 + MO Center= 9.3D-01, -1.7D+00, 9.1D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.739673 6 Li s 14 4.425877 1 Li s - 73 -4.447231 5 Li s 131 -4.443893 7 Li s - 104 1.206922 6 Li py 98 -1.145066 6 Li s - 43 -0.901582 3 H s 10 -0.895848 1 Li s - 69 0.775662 5 Li s 127 0.778078 7 Li s + 102 5.210951 6 Li s 14 4.876855 1 Li s + 73 -4.894587 5 Li s 131 -4.891764 7 Li s + 104 1.144223 6 Li py 98 -1.120945 6 Li s + 10 -0.926114 1 Li s 43 -0.811004 3 H s + 69 0.790053 5 Li s 127 0.792545 7 Li s - Vector 27 Occ=0.000000D+00 E=-5.822571D-02 - MO Center= 3.0D-02, 6.7D-01, 6.0D-02, r^2= 4.6D+01 + Vector 27 Occ=0.000000D+00 E=-5.797740D-02 + MO Center= 3.5D-02, 7.6D-01, 6.6D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.352123 1 Li s 73 -5.138631 5 Li s - 102 5.160303 6 Li s 131 -5.095981 7 Li s - 98 2.070102 6 Li s 10 1.997993 1 Li s - 75 1.422860 5 Li py 133 1.411908 7 Li py - 134 1.159351 7 Li pz 74 1.139804 5 Li px + 14 5.150927 1 Li s 73 -4.915621 5 Li s + 102 4.908619 6 Li s 131 -4.868617 7 Li s + 98 2.140535 6 Li s 10 2.075853 1 Li s + 75 1.367509 5 Li py 133 1.356448 7 Li py + 134 1.114562 7 Li pz 74 1.096758 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.979509D-02 - MO Center= 3.1D-02, -6.8D-01, 4.3D-02, r^2= 4.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.966133D-02 + MO Center= 3.0D-02, -6.9D-01, 4.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.523701 5 Li s 131 -14.442776 7 Li s - 69 3.097378 5 Li s 127 -3.087626 7 Li s - 75 -2.058077 5 Li py 105 2.046775 6 Li pz - 133 2.039362 7 Li py 103 -2.009359 6 Li px - 17 1.931001 1 Li pz 15 -1.915873 1 Li px + 73 14.745939 5 Li s 131 -14.664999 7 Li s + 69 3.099750 5 Li s 127 -3.089961 7 Li s + 75 -2.075178 5 Li py 105 2.054475 6 Li pz + 133 2.055544 7 Li py 103 -2.016757 6 Li px + 17 1.940325 1 Li pz 15 -1.924603 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.835483D-02 - MO Center= -1.5D-02, -6.4D-01, -3.7D-02, r^2= 4.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.817839D-02 + MO Center= -1.5D-02, -6.3D-01, -3.7D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.463371 1 Li s 102 13.458634 6 Li s - 131 -13.105913 7 Li s 73 -12.872858 5 Li s - 104 3.375947 6 Li py 16 3.351267 1 Li py - 98 2.440966 6 Li s 53 -2.425801 4 H s - 33 -2.398159 2 H s 10 2.376421 1 Li s + 14 13.175196 1 Li s 102 13.119471 6 Li s + 131 -12.796951 7 Li s 73 -12.568383 5 Li s + 104 3.310441 6 Li py 16 3.290464 1 Li py + 98 2.484508 6 Li s 53 -2.437762 4 H s + 10 2.421870 1 Li s 33 -2.410226 2 H s - Vector 30 Occ=0.000000D+00 E=-4.426577D-02 - MO Center= 1.7D-01, 7.0D-01, 9.0D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.393586D-02 + MO Center= 1.9D-01, 7.1D-01, 1.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.872904 6 Li s 131 -13.490155 7 Li s - 14 13.375450 1 Li s 73 -13.379566 5 Li s - 75 2.989744 5 Li py 133 2.968599 7 Li py - 104 2.565372 6 Li py 16 2.425625 1 Li py - 53 -1.371473 4 H s 33 -1.364048 2 H s + 102 13.577267 6 Li s 14 13.220505 1 Li s + 131 -13.261322 7 Li s 73 -13.161427 5 Li s + 75 2.944544 5 Li py 133 2.923284 7 Li py + 104 2.520108 6 Li py 16 2.393236 1 Li py + 53 -1.405613 4 H s 33 -1.397830 2 H s - Vector 31 Occ=0.000000D+00 E=-4.345777D-02 - MO Center= -1.1D-01, -1.2D-01, -1.1D-01, r^2= 5.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.323991D-02 + MO Center= -1.2D-01, -7.4D-02, -1.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.402434 1 Li s 150 -3.518319 8 H s - 43 3.377257 3 H s 102 -3.162699 6 Li s - 15 1.717421 1 Li px 17 1.696621 1 Li pz - 103 1.511781 6 Li px 105 1.480891 6 Li pz - 73 -1.108085 5 Li s 131 -1.081886 7 Li s + 14 4.601997 1 Li s 150 -3.504412 8 H s + 43 3.357218 3 H s 102 -2.067978 6 Li s + 15 1.589432 1 Li px 17 1.571065 1 Li pz + 103 1.359872 6 Li px 105 1.332694 6 Li pz + 73 -1.247901 5 Li s 131 -1.232365 7 Li s - Vector 32 Occ=0.000000D+00 E=-4.236756D-02 - MO Center= -6.1D-02, -8.3D-01, 1.8D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-4.190435D-02 + MO Center= -6.0D-02, -8.7D-01, 1.5D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.257617 5 Li s 131 -12.124664 7 Li s - 76 2.855670 5 Li pz 134 2.864394 7 Li pz - 74 -2.832347 5 Li px 132 -2.804947 7 Li px - 33 0.889431 2 H s 53 -0.875613 4 H s - 17 0.795223 1 Li pz 15 -0.790684 1 Li px + 73 11.406354 5 Li s 131 -11.282722 7 Li s + 76 2.699163 5 Li pz 134 2.703291 7 Li pz + 74 -2.673042 5 Li px 132 -2.650831 7 Li px + 33 0.929047 2 H s 53 -0.915948 4 H s + 15 -0.723032 1 Li px 17 0.726261 1 Li pz - Vector 33 Occ=0.000000D+00 E=-3.403502D-02 - MO Center= 4.0D-02, 2.2D-01, 3.7D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.341791D-02 + MO Center= 4.2D-02, 1.9D-01, 3.8D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.119375 6 Li s 14 46.620739 1 Li s - 15 6.363622 1 Li px 17 6.282986 1 Li pz - 103 6.263180 6 Li px 105 6.144210 6 Li pz - 104 -5.274945 6 Li py 16 4.762128 1 Li py - 132 2.729994 7 Li px 76 2.692106 5 Li pz + 102 -45.332750 6 Li s 14 44.872195 1 Li s + 15 6.128389 1 Li px 17 6.048798 1 Li pz + 103 6.028245 6 Li px 105 5.914335 6 Li pz + 104 -5.114273 6 Li py 16 4.623892 1 Li py + 132 2.648536 7 Li px 74 2.606385 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.812850D-02 - MO Center= 1.3D-01, 3.4D+00, 4.0D-02, r^2= 9.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.744279D-02 + MO Center= 3.5D-02, -2.2D-01, 1.0D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.787925 5 Li s 131 -30.625570 7 Li s - 75 -5.980598 5 Li py 133 5.890133 7 Li py - 134 4.945523 7 Li pz 74 -4.883696 5 Li px - 76 4.596063 5 Li pz 132 -4.516198 7 Li px - 17 3.693190 1 Li pz 15 -3.624965 1 Li px + 17 4.364237 1 Li pz 103 4.087451 6 Li px + 15 -3.501749 1 Li px 105 -3.319469 6 Li pz + 74 -3.074951 5 Li px 134 2.825866 7 Li pz + 76 -2.554009 5 Li pz 132 2.433901 7 Li px + 102 -1.771323 6 Li s 14 1.666097 1 Li s - Vector 35 Occ=0.000000D+00 E=-2.775486D-02 - MO Center= -1.8D-02, -2.1D-01, 3.2D-02, r^2= 7.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.737237D-02 + MO Center= -2.3D-02, -1.8D+00, -9.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.182660 6 Li px 17 3.984289 1 Li pz - 105 -3.715683 6 Li pz 15 -3.415311 1 Li px - 76 -2.820581 5 Li pz 132 2.776226 7 Li px - 74 -2.726904 5 Li px 134 2.552767 7 Li pz - 102 -1.183524 6 Li s 14 1.085227 1 Li s + 102 -20.474032 6 Li s 14 19.539662 1 Li s + 105 5.248417 6 Li pz 15 5.163756 1 Li px + 103 4.702029 6 Li px 17 4.446981 1 Li pz + 16 -3.467893 1 Li py 104 2.994781 6 Li py + 134 -1.564943 7 Li pz 132 -1.383735 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.764634D-02 - MO Center= -3.8D-02, -1.8D+00, -8.5D-02, r^2= 6.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.701000D-02 + MO Center= 7.1D-02, 3.3D+00, -2.0D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.549857 6 Li s 14 20.050079 1 Li s - 105 5.254377 6 Li pz 15 5.134645 1 Li px - 103 4.945201 6 Li px 17 4.653930 1 Li pz - 16 -3.456271 1 Li py 104 2.878370 6 Li py - 134 -1.502225 7 Li pz 12 1.374255 1 Li py + 73 30.575949 5 Li s 131 -30.416448 7 Li s + 75 -6.093502 5 Li py 133 6.004560 7 Li py + 76 4.608903 5 Li pz 134 4.615660 7 Li pz + 74 -4.543211 5 Li px 132 -4.525307 7 Li px + 105 3.866553 6 Li pz 103 -3.816986 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.635712D-02 - MO Center= 1.2D-01, 3.2D+00, 6.6D-03, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.570977D-02 + MO Center= 5.6D-02, -1.5D+00, -2.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.613911 1 Li s 131 -13.311281 7 Li s - 73 -13.054613 5 Li s 102 12.928711 6 Li s - 127 3.707584 7 Li s 69 3.491255 5 Li s - 133 3.085811 7 Li py 75 2.868892 5 Li py - 76 -2.802950 5 Li pz 74 2.655538 5 Li px + 73 5.518884 5 Li s 131 -4.346780 7 Li s + 76 2.742887 5 Li pz 74 -2.542280 5 Li px + 132 -2.466000 7 Li px 134 2.351854 7 Li pz + 127 -2.123464 7 Li s 69 1.860609 5 Li s + 17 -1.514062 1 Li pz 13 1.404511 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.610137D-02 - MO Center= -1.9D-01, -1.6D+00, 3.1D-02, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.537344D-02 + MO Center= -1.4D-01, 3.3D+00, 2.5D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.763997 7 Li s 132 2.287012 7 Li px - 69 -2.254819 5 Li s 134 -2.145219 7 Li pz - 76 -2.097214 5 Li pz 74 1.894597 5 Li px - 127 1.900219 7 Li s 75 -1.820287 5 Li py - 15 -1.786598 1 Li px 17 1.751005 1 Li pz + 131 -12.956615 7 Li s 102 12.822031 6 Li s + 14 12.377492 1 Li s 73 -12.075396 5 Li s + 69 3.650057 5 Li s 127 3.517810 7 Li s + 75 2.902180 5 Li py 133 2.873441 7 Li py + 132 -2.753432 7 Li px 134 2.740468 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.335987D-02 - MO Center= -1.2D-01, -2.6D+00, -1.2D-01, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.279484D-02 + MO Center= -1.2D-01, -2.5D+00, -1.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.061465 1 Li s 73 -22.036386 5 Li s - 131 -22.054814 7 Li s 102 21.377683 6 Li s - 104 5.027788 6 Li py 16 4.933681 1 Li py - 15 3.454198 1 Li px 17 3.411717 1 Li pz - 33 3.217095 2 H s 53 3.222317 4 H s + 14 23.863073 1 Li s 73 -22.746408 5 Li s + 131 -22.789408 7 Li s 102 22.029781 6 Li s + 104 5.146076 6 Li py 16 5.060955 1 Li py + 15 3.517286 1 Li px 17 3.477373 1 Li pz + 75 3.339613 5 Li py 133 3.299829 7 Li py - Vector 40 Occ=0.000000D+00 E=-1.909433D-02 - MO Center= -8.5D-04, -6.8D-01, -4.6D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.880277D-02 + MO Center= 4.0D-03, -7.2D-01, -5.1D-05, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 63.896397 1 Li s 102 -63.828590 6 Li s - 10 10.622522 1 Li s 98 -10.619860 6 Li s - 15 9.062503 1 Li px 17 8.940771 1 Li pz - 103 8.929727 6 Li px 105 8.762982 6 Li pz - 104 -5.403328 6 Li py 16 4.787962 1 Li py + 14 65.134668 1 Li s 102 -65.159188 6 Li s + 10 10.634435 1 Li s 98 -10.628757 6 Li s + 15 9.253425 1 Li px 17 9.128961 1 Li pz + 103 9.131421 6 Li px 105 8.960087 6 Li pz + 104 -5.509013 6 Li py 16 4.860521 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.609330D-02 - MO Center= -2.7D-02, -2.9D+00, -4.9D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.586125D-02 + MO Center= -2.7D-02, -2.9D+00, -5.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.136754 6 Li s 73 -10.950196 5 Li s - 131 -10.962656 7 Li s 14 10.647185 1 Li s - 69 -5.352660 5 Li s 127 -5.360219 7 Li s - 98 4.082796 6 Li s 10 3.647261 1 Li s - 100 3.137179 6 Li py 12 2.985018 1 Li py + 102 11.827546 6 Li s 73 -10.632367 5 Li s + 131 -10.651275 7 Li s 14 10.322524 1 Li s + 69 -5.319428 5 Li s 127 -5.327201 7 Li s + 98 4.107029 6 Li s 10 3.673759 1 Li s + 100 3.130908 6 Li py 12 2.978136 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.324093D-03 - MO Center= 8.5D-02, 7.9D-01, 4.7D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 2.459513D-03 + MO Center= 8.5D-02, 7.8D-01, 4.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.241376 5 Li s 131 3.094550 7 Li s - 14 -2.543276 1 Li s 102 -2.428081 6 Li s - 98 -2.135844 6 Li s 10 -1.864574 1 Li s - 43 -1.781776 3 H s 150 -1.735532 8 H s - 70 -1.097822 5 Li px 72 1.094504 5 Li pz + 73 3.072994 5 Li s 131 2.929954 7 Li s + 14 -2.395766 1 Li s 102 -2.233586 6 Li s + 98 -2.133598 6 Li s 10 -1.877379 1 Li s + 43 -1.799614 3 H s 150 -1.750121 8 H s + 70 -1.103264 5 Li px 72 1.099423 5 Li pz - Vector 43 Occ=0.000000D+00 E= 2.757762D-03 - MO Center= -6.0D-03, -5.2D-02, -6.7D-03, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.848380D-03 + MO Center= -6.1D-03, -5.0D-02, -6.8D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.885163 7 Li px 72 0.872096 5 Li pz - 70 0.745109 5 Li px 130 -0.730846 7 Li pz - 11 -0.707983 1 Li px 13 0.709274 1 Li pz - 101 -0.692987 6 Li pz 99 0.675591 6 Li px - 105 0.678596 6 Li pz 103 -0.663929 6 Li px + 128 -0.879789 7 Li px 72 0.867304 5 Li pz + 70 0.749595 5 Li px 130 -0.736057 7 Li pz + 11 -0.706805 1 Li px 13 0.707857 1 Li pz + 101 -0.694447 6 Li pz 99 0.677362 6 Li px + 105 0.671572 6 Li pz 103 -0.657125 6 Li px - Vector 44 Occ=0.000000D+00 E= 5.258451D-03 - MO Center= -2.9D-01, 8.3D-01, 3.5D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.442675D-03 + MO Center= -3.9D-01, 7.9D-01, 4.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.984620 7 Li s 73 -7.190428 5 Li s - 69 -3.251457 5 Li s 127 3.015216 7 Li s - 133 -2.486834 7 Li py 130 -2.341130 7 Li pz - 128 2.256525 7 Li px 70 2.182125 5 Li px - 75 2.185373 5 Li py 72 -2.153480 5 Li pz + 131 8.457903 7 Li s 73 -7.388156 5 Li s + 69 -3.210761 5 Li s 127 2.880444 7 Li s + 133 -2.564274 7 Li py 130 -2.352967 7 Li pz + 128 2.274690 7 Li px 70 2.155970 5 Li px + 75 2.151697 5 Li py 72 -2.126819 5 Li pz - Vector 45 Occ=0.000000D+00 E= 5.448217D-03 - MO Center= 2.4D-01, 7.2D-01, -3.7D-01, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 5.582264D-03 + MO Center= 3.5D-01, 7.3D-01, -4.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.030512 5 Li s 14 -3.385322 1 Li s - 150 -2.828759 8 H s 131 2.748160 7 Li s - 43 -2.556710 3 H s 102 -2.505939 6 Li s - 53 2.319354 4 H s 33 2.202951 2 H s - 129 1.991644 7 Li py 71 1.978866 5 Li py + 73 4.444928 5 Li s 14 -3.494700 1 Li s + 150 -2.799133 8 H s 102 -2.550179 6 Li s + 43 -2.532782 3 H s 131 2.475444 7 Li s + 53 2.371104 4 H s 33 2.153736 2 H s + 129 1.992835 7 Li py 71 1.962525 5 Li py - Vector 46 Occ=0.000000D+00 E= 6.316952D-03 - MO Center= -1.7D-02, 1.7D-01, 2.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 6.414675D-03 + MO Center= -1.8D-02, 1.9D-01, 3.0D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.302722 5 Li s 131 -14.280434 7 Li s - 53 3.585016 4 H s 33 -3.537824 2 H s - 134 2.328307 7 Li pz 74 -2.287998 5 Li px - 76 2.287817 5 Li pz 132 -2.254511 7 Li px - 69 -1.816252 5 Li s 127 1.793811 7 Li s + 73 13.976123 5 Li s 131 -13.952181 7 Li s + 53 3.556321 4 H s 33 -3.511923 2 H s + 134 2.315682 7 Li pz 74 -2.276476 5 Li px + 76 2.278366 5 Li pz 132 -2.244434 7 Li px + 69 -1.918235 5 Li s 127 1.897939 7 Li s - Vector 47 Occ=0.000000D+00 E= 7.576007D-03 - MO Center= 3.9D-02, -4.9D-01, 3.4D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 7.723163D-03 + MO Center= 4.0D-02, -5.0D-01, 3.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.655655 6 Li s 10 7.567613 1 Li s - 99 2.917269 6 Li px 11 2.856183 1 Li px - 101 2.856363 6 Li pz 13 2.816527 1 Li pz - 43 2.639702 3 H s 150 -2.232826 8 H s - 102 2.026060 6 Li s 100 -1.423826 6 Li py + 98 -7.604755 6 Li s 10 7.517975 1 Li s + 99 2.898583 6 Li px 11 2.838084 1 Li px + 101 2.837613 6 Li pz 13 2.798255 1 Li pz + 43 2.644145 3 H s 102 2.478956 6 Li s + 150 -2.251878 8 H s 14 -1.582980 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.960272D-02 - MO Center= 7.1D-04, -8.7D-02, -4.5D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.966173D-02 + MO Center= 8.5D-04, -8.7D-02, -4.5D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.271819 6 Li s 14 11.943594 1 Li s - 131 -11.196885 7 Li s 73 -11.128583 5 Li s - 69 -6.210610 5 Li s 127 -6.199196 7 Li s - 33 4.177437 2 H s 53 4.154768 4 H s - 150 3.116338 8 H s 43 3.054225 3 H s + 102 12.360452 6 Li s 14 12.014652 1 Li s + 131 -11.278655 7 Li s 73 -11.208810 5 Li s + 69 -6.222595 5 Li s 127 -6.211222 7 Li s + 33 4.177554 2 H s 53 4.154996 4 H s + 150 3.127402 8 H s 43 3.066563 3 H s - Vector 49 Occ=0.000000D+00 E= 2.835944D-02 - MO Center= 1.7D-02, -4.6D-01, 1.5D-02, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.841937D-02 + MO Center= 1.7D-02, -4.6D-01, 1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.884370 5 Li s 131 -13.812925 7 Li s - 53 -4.106688 4 H s 33 4.065395 2 H s - 69 -3.726310 5 Li s 127 3.735247 7 Li s - 76 1.962840 5 Li pz 134 1.970396 7 Li pz - 74 -1.933225 5 Li px 132 -1.932633 7 Li px + 73 13.975405 5 Li s 131 -13.903994 7 Li s + 53 -4.104032 4 H s 33 4.062816 2 H s + 69 -3.716783 5 Li s 127 3.726579 7 Li s + 76 1.978569 5 Li pz 134 1.986348 7 Li pz + 74 -1.949008 5 Li px 132 -1.948356 7 Li px - Vector 50 Occ=0.000000D+00 E= 3.254035D-02 + Vector 50 Occ=0.000000D+00 E= 3.260821D-02 MO Center= 1.6D-01, 1.2D+00, 1.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.451446 6 Li s 98 -6.671599 6 Li s - 14 -5.523977 1 Li s 150 -5.082054 8 H s - 10 4.318169 1 Li s 43 3.958645 3 H s - 104 1.954619 6 Li py 72 1.800684 5 Li pz - 128 1.809506 7 Li px 149 1.608714 8 H s + 102 8.497281 6 Li s 98 -6.626718 6 Li s + 14 -5.527460 1 Li s 150 -5.111870 8 H s + 10 4.252218 1 Li s 43 3.978606 3 H s + 104 1.963212 6 Li py 72 1.800855 5 Li pz + 128 1.809750 7 Li px 149 1.614574 8 H s - Vector 51 Occ=0.000000D+00 E= 3.525338D-02 + Vector 51 Occ=0.000000D+00 E= 3.528351D-02 MO Center= -1.0D-01, -8.1D-02, -9.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -8.081142 5 Li s 127 -8.101984 7 Li s - 10 7.636955 1 Li s 14 -6.408175 1 Li s - 98 5.331762 6 Li s 131 5.147814 7 Li s - 73 5.119172 5 Li s 43 4.449945 3 H s - 33 -3.833893 2 H s 53 -3.823946 4 H s + 69 -8.071009 5 Li s 127 -8.091831 7 Li s + 10 7.624204 1 Li s 14 -6.446777 1 Li s + 98 5.323178 6 Li s 131 5.170616 7 Li s + 73 5.142490 5 Li s 43 4.459254 3 H s + 33 -3.832457 2 H s 53 -3.822746 4 H s - Vector 52 Occ=0.000000D+00 E= 3.683525D-02 - MO Center= -4.7D-02, -3.5D-01, -2.9D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.693108D-02 + MO Center= -4.8D-02, -3.5D-01, -3.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.197918 1 Li pz 15 2.157445 1 Li px - 105 2.158160 6 Li pz 103 -2.132904 6 Li px - 13 1.791474 1 Li pz 11 -1.776453 1 Li px - 101 -1.760728 6 Li pz 99 1.733105 6 Li px - 74 1.566968 5 Li px 134 -1.546057 7 Li pz + 17 -2.209447 1 Li pz 15 2.168944 1 Li px + 105 2.169619 6 Li pz 103 -2.143880 6 Li px + 13 1.792757 1 Li pz 11 -1.777847 1 Li px + 101 -1.761889 6 Li pz 99 1.733666 6 Li px + 74 1.575951 5 Li px 134 -1.554853 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.096523D-02 - MO Center= -1.1D-02, -5.5D-01, -1.7D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 4.104744D-02 + MO Center= -1.1D-02, -5.6D-01, -1.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.309407 5 Li s 131 -5.318570 7 Li s - 69 -4.589553 5 Li s 127 4.552059 7 Li s - 71 2.252774 5 Li py 129 -2.241955 7 Li py - 75 -1.915910 5 Li py 133 1.916789 7 Li py - 15 -1.369054 1 Li px 103 -1.370239 6 Li px + 73 5.408542 5 Li s 131 -5.411263 7 Li s + 69 -4.584647 5 Li s 127 4.554798 7 Li s + 71 2.251474 5 Li py 129 -2.241468 7 Li py + 75 -1.940093 5 Li py 133 1.941229 7 Li py + 15 -1.410688 1 Li px 103 -1.412047 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.105523D-02 + Vector 54 Occ=0.000000D+00 E= 4.110236D-02 MO Center= -2.5D-02, 2.8D-01, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.454259 1 Li s 102 -13.031619 6 Li s - 98 7.991969 6 Li s 10 -7.677011 1 Li s - 43 6.094665 3 H s 150 -5.921216 8 H s - 100 2.561356 6 Li py 12 -2.363735 1 Li py - 16 2.183168 1 Li py 104 -2.169751 6 Li py + 14 13.541910 1 Li s 102 -13.121157 6 Li s + 98 7.987339 6 Li s 10 -7.677361 1 Li s + 43 6.062855 3 H s 150 -5.892472 8 H s + 100 2.567461 6 Li py 12 -2.371346 1 Li py + 16 2.205759 1 Li py 104 -2.193545 6 Li py - Vector 55 Occ=0.000000D+00 E= 4.764498D-02 - MO Center= -5.2D-02, -2.0D+00, -6.2D-02, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 4.774258D-02 + MO Center= -5.2D-02, -2.0D+00, -6.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.443153 1 Li s 102 -32.376211 6 Li s - 10 -7.282472 1 Li s 98 7.314263 6 Li s - 15 5.273069 1 Li px 103 5.236000 6 Li px - 17 5.190841 1 Li pz 105 5.150088 6 Li pz - 99 -1.562532 6 Li px 101 -1.543728 6 Li pz + 14 32.709256 1 Li s 102 -32.633434 6 Li s + 10 -7.306794 1 Li s 98 7.332294 6 Li s + 15 5.315128 1 Li px 103 5.276767 6 Li px + 17 5.232411 1 Li pz 105 5.190138 6 Li pz + 99 -1.565738 6 Li px 101 -1.546881 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.212836D-02 - MO Center= -2.5D-02, -1.2D+00, -3.4D-02, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.220042D-02 + MO Center= -2.5D-02, -1.2D+00, -3.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.127850 6 Li s 14 13.699689 1 Li s - 73 -13.552727 5 Li s 131 -13.523855 7 Li s - 69 9.339570 5 Li s 127 9.343088 7 Li s - 10 -7.096774 1 Li s 98 -7.093475 6 Li s - 43 -3.244979 3 H s 53 -3.221862 4 H s + 102 14.243102 6 Li s 14 13.775381 1 Li s + 73 -13.647066 5 Li s 131 -13.617874 7 Li s + 69 9.346761 5 Li s 127 9.350190 7 Li s + 10 -7.104375 1 Li s 98 -7.108025 6 Li s + 43 -3.246637 3 H s 53 -3.220584 4 H s - Vector 57 Occ=0.000000D+00 E= 6.078444D-02 - MO Center= -1.0D-02, 5.6D-02, -5.2D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.091212D-02 + MO Center= -1.0D-02, 6.8D-02, -5.0D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.582842 5 Li s 131 -15.631030 7 Li s - 33 -4.466703 2 H s 53 4.452589 4 H s - 127 4.228525 7 Li s 69 -4.194506 5 Li s - 134 2.852897 7 Li pz 74 -2.794455 5 Li px - 76 2.749585 5 Li pz 132 -2.720340 7 Li px + 73 15.710790 5 Li s 131 -15.758767 7 Li s + 33 -4.469003 2 H s 53 4.454600 4 H s + 127 4.240522 7 Li s 69 -4.207081 5 Li s + 134 2.876557 7 Li pz 74 -2.817619 5 Li px + 76 2.772906 5 Li pz 132 -2.743260 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.055990D-02 - MO Center= -2.9D-03, 3.0D-01, 6.9D-04, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.061272D-02 + MO Center= -2.8D-03, 3.0D-01, 8.3D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.761981 6 Li s 131 -5.489746 7 Li s - 73 -5.408996 5 Li s 14 5.347987 1 Li s - 53 4.815538 4 H s 33 4.782262 2 H s - 10 -2.441758 1 Li s 98 -2.196622 6 Li s - 69 -1.259829 5 Li s 127 -1.240767 7 Li s + 102 5.846060 6 Li s 131 -5.571375 7 Li s + 73 -5.488929 5 Li s 14 5.429811 1 Li s + 53 4.815559 4 H s 33 4.781994 2 H s + 10 -2.463922 1 Li s 98 -2.219952 6 Li s + 69 -1.239398 5 Li s 104 1.233365 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.987779D-02 + Vector 59 Occ=0.000000D+00 E= 7.993456D-02 MO Center= 7.4D-02, -5.0D-01, 7.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.028406 1 Li s 69 -6.645015 5 Li s - 127 -6.666153 7 Li s 73 -5.204552 5 Li s - 131 -5.175523 7 Li s 102 -4.821799 6 Li s - 10 3.614803 1 Li s 150 2.805170 8 H s - 33 2.686049 2 H s 53 2.665041 4 H s + 14 16.455646 1 Li s 69 -6.608431 5 Li s + 127 -6.629385 7 Li s 102 -5.345363 6 Li s + 73 -5.158868 5 Li s 131 -5.130065 7 Li s + 10 3.685775 1 Li s 150 2.816396 8 H s + 33 2.664286 2 H s 53 2.643479 4 H s - Vector 60 Occ=0.000000D+00 E= 8.057673D-02 + Vector 60 Occ=0.000000D+00 E= 8.061324D-02 MO Center= -7.8D-02, -5.5D-01, -7.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.456716 6 Li s 14 -21.520115 1 Li s - 98 5.348128 6 Li s 10 -3.974831 1 Li s - 103 -3.406021 6 Li px 105 -3.339387 6 Li pz - 104 3.070651 6 Li py 69 -2.828073 5 Li s - 127 -2.839781 7 Li s 15 -2.660130 1 Li px + 102 26.510737 6 Li s 14 -21.381736 1 Li s + 98 5.329963 6 Li s 10 -3.898524 1 Li s + 103 -3.419833 6 Li px 105 -3.352884 6 Li pz + 104 3.082640 6 Li py 69 -2.947806 5 Li s + 127 -2.959766 7 Li s 15 -2.639756 1 Li px - Vector 61 Occ=0.000000D+00 E= 1.334643D-01 + Vector 61 Occ=0.000000D+00 E= 1.334647D-01 MO Center= 5.6D-03, 7.1D-01, 9.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.622065 5 Li dxy 145 -0.618058 7 Li dyz - 142 -0.584355 7 Li dxy 87 0.568504 5 Li dyz - 88 0.505003 5 Li dzz 141 -0.502012 7 Li dxx - 83 -0.476868 5 Li dxx 146 0.473738 7 Li dzz - 24 0.189639 1 Li dxx 29 -0.189896 1 Li dzz + 84 0.622077 5 Li dxy 145 -0.618065 7 Li dyz + 142 -0.584364 7 Li dxy 87 0.568512 5 Li dyz + 88 0.504996 5 Li dzz 141 -0.502005 7 Li dxx + 83 -0.476862 5 Li dxx 146 0.473730 7 Li dzz + 24 0.189642 1 Li dxx 29 -0.189899 1 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.370100D-01 + Vector 62 Occ=0.000000D+00 E= 1.370527D-01 MO Center= -8.6D-03, -4.1D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.766048 5 Li s 131 -2.776628 7 Li s - 102 2.736967 6 Li s 14 2.711722 1 Li s - 98 1.701669 6 Li s 10 1.614503 1 Li s - 100 1.208410 6 Li py 12 1.162012 1 Li py - 6 -1.118570 1 Li s 94 -1.108907 6 Li s + 73 -2.768511 5 Li s 131 -2.779441 7 Li s + 102 2.739588 6 Li s 14 2.713831 1 Li s + 98 1.700056 6 Li s 10 1.612992 1 Li s + 100 1.207427 6 Li py 12 1.161135 1 Li py + 6 -1.119056 1 Li s 94 -1.109364 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.558084D-01 - MO Center= -1.8D-02, -4.2D-01, -3.4D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.558109D-01 + MO Center= -1.7D-02, -4.2D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.581196 5 Li dyz 142 -0.566893 7 Li dxy - 116 0.562492 6 Li dyz 28 -0.550060 1 Li dyz - 113 -0.550946 6 Li dxy 25 0.541597 1 Li dxy - 97 -0.505590 6 Li pz 95 0.483348 6 Li px - 84 0.440033 5 Li dxy 7 -0.408436 1 Li px + 87 0.581676 5 Li dyz 142 -0.567335 7 Li dxy + 116 0.562531 6 Li dyz 28 -0.549808 1 Li dyz + 113 -0.550976 6 Li dxy 25 0.541352 1 Li dxy + 97 -0.505848 6 Li pz 95 0.483581 6 Li px + 84 0.439446 5 Li dxy 7 -0.408047 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.560541D-01 - MO Center= -6.2D-03, 3.1D-01, -8.8D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.560552D-01 + MO Center= -6.3D-03, 3.1D-01, -8.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.330947 4 H s 33 2.314460 2 H s - 73 -1.085133 5 Li s 131 1.089912 7 Li s - 69 0.816202 5 Li s 127 -0.817817 7 Li s - 85 -0.762248 5 Li dxz 143 0.760305 7 Li dxz - 144 -0.539577 7 Li dyy 86 0.536274 5 Li dyy + 53 -2.330283 4 H s 33 2.313778 2 H s + 73 -1.086390 5 Li s 131 1.091264 7 Li s + 69 0.816009 5 Li s 127 -0.817617 7 Li s + 85 -0.762032 5 Li dxz 143 0.760115 7 Li dxz + 144 -0.539510 7 Li dyy 86 0.536208 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.570553D-01 + Vector 65 Occ=0.000000D+00 E= 1.570567D-01 MO Center= -3.4D-02, -6.5D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.267942 8 H s 43 2.224792 3 H s - 14 2.152476 1 Li s 102 -2.057957 6 Li s - 98 1.385501 6 Li s 149 -1.138101 8 H s - 42 1.110207 3 H s 10 -1.058798 1 Li s - 27 -0.783790 1 Li dyy 115 0.746284 6 Li dyy + 150 -2.267946 8 H s 43 2.224725 3 H s + 14 2.163376 1 Li s 102 -2.068999 6 Li s + 98 1.385582 6 Li s 149 -1.138153 8 H s + 42 1.110178 3 H s 10 -1.058701 1 Li s + 27 -0.783800 1 Li dyy 115 0.746283 6 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.742018D-01 + Vector 66 Occ=0.000000D+00 E= 1.742054D-01 MO Center= 2.3D-02, -2.3D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.165715 2 H s 53 -2.165686 4 H s - 145 0.672083 7 Li dyz 84 -0.654160 5 Li dxy - 87 0.625076 5 Li dyz 142 -0.623304 7 Li dxy - 116 0.520080 6 Li dyz 113 -0.515338 6 Li dxy - 28 0.500477 1 Li dyz 25 -0.489565 1 Li dxy + 33 2.165320 2 H s 53 -2.165299 4 H s + 145 0.672130 7 Li dyz 84 -0.654207 5 Li dxy + 87 0.625131 5 Li dyz 142 -0.623357 7 Li dxy + 116 0.520083 6 Li dyz 113 -0.515337 6 Li dxy + 28 0.500470 1 Li dyz 25 -0.489563 1 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.962642D-01 + Vector 67 Occ=0.000000D+00 E= 1.962685D-01 MO Center= 1.7D-02, -7.5D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.510908 5 Li s 127 -4.484377 7 Li s - 10 4.182869 1 Li s 98 4.194503 6 Li s - 32 -1.899161 2 H s 52 -1.891946 4 H s - 73 1.653338 5 Li s 131 1.645207 7 Li s - 43 1.627837 3 H s 102 -1.609542 6 Li s + 69 -4.511948 5 Li s 127 -4.485447 7 Li s + 10 4.183982 1 Li s 98 4.195612 6 Li s + 32 -1.898463 2 H s 52 -1.891266 4 H s + 73 1.662326 5 Li s 131 1.653844 7 Li s + 43 1.628501 3 H s 102 -1.618953 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.038776D-01 - MO Center= 2.4D-02, -6.2D-01, -1.7D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.038848D-01 + MO Center= 2.4D-02, -6.2D-01, -1.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.053076 6 Li s 32 -2.022215 2 H s - 10 1.992278 1 Li s 52 -1.995404 4 H s - 69 -0.893647 5 Li s 67 -0.886149 5 Li py - 125 -0.890398 7 Li py 26 0.792279 1 Li dxz - 127 -0.779386 7 Li s 71 0.765119 5 Li py + 98 2.056309 6 Li s 32 -2.023117 2 H s + 10 1.995430 1 Li s 52 -1.996387 4 H s + 69 -0.895096 5 Li s 67 -0.886477 5 Li py + 125 -0.890726 7 Li py 26 0.791901 1 Li dxz + 127 -0.781104 7 Li s 71 0.765350 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.088646D-01 - MO Center= -4.1D-04, 7.9D-01, 3.0D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.088837D-01 + MO Center= -3.8D-04, 7.9D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.161933 7 Li s 69 3.087348 5 Li s - 33 -1.428768 2 H s 53 1.434683 4 H s - 143 1.397275 7 Li dxz 85 -1.385907 5 Li dxz - 130 1.389618 7 Li pz 72 1.359742 5 Li pz - 128 -1.357686 7 Li px 70 -1.346705 5 Li px + 127 -3.163521 7 Li s 69 3.089046 5 Li s + 33 -1.427623 2 H s 53 1.433517 4 H s + 143 1.397317 7 Li dxz 85 -1.385963 5 Li dxz + 130 1.390080 7 Li pz 72 1.360229 5 Li pz + 128 -1.358144 7 Li px 70 -1.347187 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.196428D-01 + Vector 70 Occ=0.000000D+00 E= 2.196471D-01 MO Center= -1.9D-02, -8.7D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.853422 6 Li dxx 117 -0.854256 6 Li dzz - 24 0.842636 1 Li dxx 29 -0.839380 1 Li dzz - 28 0.389518 1 Li dyz 25 -0.375268 1 Li dxy - 146 -0.342248 7 Li dzz 83 0.337992 5 Li dxx - 88 -0.333600 5 Li dzz 141 0.329271 7 Li dxx + 112 0.853428 6 Li dxx 117 -0.854253 6 Li dzz + 24 0.842635 1 Li dxx 29 -0.839371 1 Li dzz + 28 0.389499 1 Li dyz 25 -0.375252 1 Li dxy + 146 -0.342286 7 Li dzz 83 0.337998 5 Li dxx + 88 -0.333633 5 Li dzz 141 0.329274 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.212727D-01 - MO Center= -9.0D-04, 3.9D-02, 1.3D-03, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.212774D-01 + MO Center= -8.9D-04, 3.9D-02, 1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.914684 4 H s 33 2.899070 2 H s - 69 -2.354401 5 Li s 127 -2.345139 7 Li s - 32 1.744419 2 H s 52 1.747884 4 H s - 102 1.545796 6 Li s 131 -1.058015 7 Li s - 73 -1.050391 5 Li s 150 1.044974 8 H s + 53 2.914628 4 H s 33 2.899003 2 H s + 69 -2.355384 5 Li s 127 -2.346126 7 Li s + 32 1.744068 2 H s 52 1.747533 4 H s + 102 1.544431 6 Li s 131 -1.055899 7 Li s + 73 -1.048198 5 Li s 150 1.045138 8 H s - Vector 72 Occ=0.000000D+00 E= 2.266441D-01 + Vector 72 Occ=0.000000D+00 E= 2.266474D-01 MO Center= -1.8D-02, -6.8D-02, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.719431 1 Li s 102 -3.373328 6 Li s - 10 -2.227954 1 Li s 98 2.009909 6 Li s - 43 1.542636 3 H s 150 -1.413354 8 H s - 7 -1.302425 1 Li px 9 -1.285178 1 Li pz - 95 -1.160386 6 Li px 97 -1.137788 6 Li pz + 14 3.723126 1 Li s 102 -3.376853 6 Li s + 10 -2.228179 1 Li s 98 2.010031 6 Li s + 43 1.542767 3 H s 150 -1.413376 8 H s + 7 -1.302302 1 Li px 9 -1.285053 1 Li pz + 95 -1.160217 6 Li px 97 -1.137622 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.466469D-01 + Vector 73 Occ=0.000000D+00 E= 2.466532D-01 MO Center= -2.6D-02, -6.0D-02, -2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.879811 1 Li s 98 -1.649064 6 Li s - 149 1.596975 8 H s 42 -1.512332 3 H s - 102 -1.438107 6 Li s 43 -1.144180 3 H s - 14 1.124989 1 Li s 150 1.068100 8 H s - 94 0.959837 6 Li s 95 -0.941059 6 Li px + 10 1.879551 1 Li s 98 -1.648648 6 Li s + 149 1.596931 8 H s 42 -1.512321 3 H s + 102 -1.432640 6 Li s 43 -1.144061 3 H s + 14 1.118402 1 Li s 150 1.068146 8 H s + 94 0.960089 6 Li s 95 -0.941411 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.748532D-01 - MO Center= 9.6D-04, 2.1D-01, -3.1D-04, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.748601D-01 + MO Center= 9.7D-04, 2.1D-01, -3.0D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.499646 5 Li s 131 -2.483897 7 Li s - 14 2.447105 1 Li s 102 2.111826 6 Li s - 65 1.870783 5 Li s 123 1.864657 7 Li s - 42 -1.801388 3 H s 149 -1.682388 8 H s - 43 1.562930 3 H s 150 1.549624 8 H s + 73 -2.504183 5 Li s 131 -2.488417 7 Li s + 14 2.451899 1 Li s 102 2.116024 6 Li s + 65 1.870537 5 Li s 123 1.864428 7 Li s + 42 -1.801437 3 H s 149 -1.682492 8 H s + 43 1.562600 3 H s 150 1.549289 8 H s - Vector 75 Occ=0.000000D+00 E= 2.885417D-01 + Vector 75 Occ=0.000000D+00 E= 2.885486D-01 MO Center= -6.3D-03, -5.7D-01, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.898300 5 Li s 131 -3.879762 7 Li s - 127 3.209555 7 Li s 69 -3.156434 5 Li s - 52 2.212570 4 H s 32 -2.168745 2 H s - 123 1.650266 7 Li s 65 -1.631726 5 Li s - 67 1.552747 5 Li py 125 -1.528769 7 Li py + 73 3.907038 5 Li s 131 -3.888377 7 Li s + 127 3.210340 7 Li s 69 -3.157227 5 Li s + 52 2.212798 4 H s 32 -2.168927 2 H s + 123 1.649844 7 Li s 65 -1.631324 5 Li s + 67 1.552801 5 Li py 125 -1.528793 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.906771D-01 + Vector 76 Occ=0.000000D+00 E= 2.906826D-01 MO Center= -1.5D-02, 4.7D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.024852 4 H s 33 1.988650 2 H s - 14 1.955123 1 Li s 131 -1.891074 7 Li s - 102 1.875074 6 Li s 73 -1.761144 5 Li s - 32 -1.701200 2 H s 52 -1.616657 4 H s - 69 -1.460814 5 Li s 43 1.383111 3 H s + 53 2.024795 4 H s 33 1.988559 2 H s + 14 1.958551 1 Li s 131 -1.894927 7 Li s + 102 1.879108 6 Li s 73 -1.764666 5 Li s + 32 -1.701340 2 H s 52 -1.616761 4 H s + 69 -1.460606 5 Li s 43 1.383255 3 H s - Vector 77 Occ=0.000000D+00 E= 2.999510D-01 + Vector 77 Occ=0.000000D+00 E= 2.999598D-01 MO Center= 2.6D-03, -3.3D-01, -4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.503353 1 Li s 98 -6.535216 6 Li s - 102 5.693721 6 Li s 14 -5.636095 1 Li s - 7 1.979636 1 Li px 9 1.951980 1 Li pz - 95 1.954284 6 Li px 97 1.918922 6 Li pz - 94 -1.727627 6 Li s 6 1.701987 1 Li s + 10 6.503384 1 Li s 98 -6.535315 6 Li s + 102 5.711891 6 Li s 14 -5.653755 1 Li s + 7 1.979086 1 Li px 9 1.951434 1 Li pz + 95 1.953743 6 Li px 97 1.918388 6 Li pz + 94 -1.727179 6 Li s 6 1.701555 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.225364D-01 - MO Center= 1.2D-01, 1.2D+00, -6.3D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.225512D-01 + MO Center= 1.2D-01, 1.2D+00, -6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.822828 1 Li s 73 -2.790444 5 Li s - 131 -2.412630 7 Li s 102 2.031755 6 Li s - 149 -2.038829 8 H s 42 -1.989690 3 H s - 43 1.959657 3 H s 150 1.914415 8 H s - 127 -1.825007 7 Li s 69 -1.812158 5 Li s + 14 2.821359 1 Li s 73 -2.790427 5 Li s + 131 -2.408082 7 Li s 102 2.028553 6 Li s + 149 -2.038470 8 H s 42 -1.989316 3 H s + 43 1.960461 3 H s 150 1.915147 8 H s + 127 -1.826890 7 Li s 69 -1.814022 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.235055D-01 - MO Center= -3.8D-02, -6.1D-01, 1.4D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.235075D-01 + MO Center= -3.9D-02, -6.1D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.612892 2 H s 52 -4.620329 4 H s - 131 2.659381 7 Li s 73 -2.268137 5 Li s - 125 1.367164 7 Li py 67 -1.312822 5 Li py - 117 1.297193 6 Li dzz 97 -1.272512 6 Li pz - 112 -1.236153 6 Li dxx 24 1.229279 1 Li dxx + 32 4.612844 2 H s 52 -4.619936 4 H s + 131 2.660939 7 Li s 73 -2.265091 5 Li s + 125 1.367264 7 Li py 67 -1.312109 5 Li py + 117 1.297442 6 Li dzz 97 -1.272534 6 Li pz + 24 1.229803 1 Li dxx 95 1.230041 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.251555D-01 + Vector 80 Occ=0.000000D+00 E= 3.251617D-01 MO Center= -6.8D-02, -6.0D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.094403 1 Li dyz 116 1.094256 6 Li dyz - 25 1.077222 1 Li dxy 113 -1.080123 6 Li dxy - 142 0.876496 7 Li dxy 87 -0.864229 5 Li dyz - 84 -0.820130 5 Li dxy 145 0.803948 7 Li dyz - 29 -0.676795 1 Li dzz 24 0.668064 1 Li dxx + 28 -1.094387 1 Li dyz 116 1.094433 6 Li dyz + 25 1.077207 1 Li dxy 113 -1.080295 6 Li dxy + 142 0.876591 7 Li dxy 87 -0.864317 5 Li dyz + 84 -0.820176 5 Li dxy 145 0.803984 7 Li dyz + 29 -0.676578 1 Li dzz 24 0.667841 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.459261D-01 + Vector 81 Occ=0.000000D+00 E= 3.459439D-01 MO Center= -1.6D-02, -7.5D-01, -1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.967241 1 Li s 102 -19.034026 6 Li s - 7 -3.451265 1 Li px 95 -3.447996 6 Li px - 9 -3.392548 1 Li pz 97 -3.391862 6 Li pz - 26 -3.077193 1 Li dxz 114 3.090320 6 Li dxz - 15 2.759581 1 Li px 17 2.718472 1 Li pz + 14 18.998358 1 Li s 102 -19.065552 6 Li s + 7 -3.451633 1 Li px 95 -3.448355 6 Li px + 9 -3.392898 1 Li pz 97 -3.392200 6 Li pz + 26 -3.077599 1 Li dxz 114 3.090715 6 Li dxz + 15 2.764380 1 Li px 17 2.723192 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.485088D-01 + Vector 82 Occ=0.000000D+00 E= 3.485203D-01 MO Center= 2.3D-02, 1.4D+00, 2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.780959 5 Li s 131 -6.795528 7 Li s - 65 -2.992481 5 Li s 123 2.984344 7 Li s - 69 -1.918138 5 Li s 127 1.907867 7 Li s - 86 1.499169 5 Li dyy 144 -1.495439 7 Li dyy - 88 1.308218 5 Li dzz 141 -1.301809 7 Li dxx + 73 6.786289 5 Li s 131 -6.800898 7 Li s + 65 -2.992780 5 Li s 123 2.984665 7 Li s + 69 -1.918907 5 Li s 127 1.908616 7 Li s + 86 1.499155 5 Li dyy 144 -1.495438 7 Li dyy + 88 1.308419 5 Li dzz 141 -1.302018 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.678690D-01 + Vector 83 Occ=0.000000D+00 E= 3.678760D-01 MO Center= 2.9D-02, 1.5D+00, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.156202 5 Li s 127 4.156767 7 Li s - 65 2.741157 5 Li s 123 2.743518 7 Li s - 150 -2.471588 8 H s 43 -2.434174 3 H s - 149 2.443995 8 H s 42 2.334818 3 H s - 98 -1.821553 6 Li s 10 -1.751487 1 Li s + 69 4.157896 5 Li s 127 4.158451 7 Li s + 65 2.740909 5 Li s 123 2.743261 7 Li s + 150 -2.472416 8 H s 43 -2.435002 3 H s + 149 2.444277 8 H s 42 2.335027 3 H s + 98 -1.822080 6 Li s 10 -1.752013 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.853254D-01 + Vector 84 Occ=0.000000D+00 E= 3.853357D-01 MO Center= 9.9D-03, 1.8D-01, -9.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.337785 7 Li s 73 5.307271 5 Li s - 52 -2.405486 4 H s 32 2.393280 2 H s - 67 -1.123516 5 Li py 125 1.115082 7 Li py - 75 -1.045486 5 Li py 86 1.042970 5 Li dyy - 133 1.041300 7 Li py 144 -1.034950 7 Li dyy + 131 -5.344499 7 Li s 73 5.314088 5 Li s + 52 -2.405476 4 H s 32 2.393294 2 H s + 67 -1.123501 5 Li py 125 1.115123 7 Li py + 75 -1.047146 5 Li py 86 1.042744 5 Li dyy + 133 1.042938 7 Li py 144 -1.034752 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.859035D-01 + Vector 85 Occ=0.000000D+00 E= 3.859132D-01 MO Center= -4.5D-02, -1.2D+00, -5.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.931022 1 Li s 102 -12.461663 6 Li s - 15 1.543637 1 Li px 17 1.524383 1 Li pz - 16 1.467172 1 Li py 104 -1.468919 6 Li py - 103 1.441740 6 Li px 105 1.407944 6 Li pz - 7 -1.352797 1 Li px 95 -1.332200 6 Li px + 14 12.951818 1 Li s 102 -12.481919 6 Li s + 15 1.546416 1 Li px 17 1.527148 1 Li pz + 16 1.469261 1 Li py 104 -1.471059 6 Li py + 103 1.444377 6 Li px 105 1.410540 6 Li pz + 7 -1.353616 1 Li px 95 -1.332995 6 Li px - Vector 86 Occ=0.000000D+00 E= 3.886422D-01 - MO Center= -5.6D-03, -8.8D-01, 4.1D-03, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.886533D-01 + MO Center= -5.5D-03, -8.8D-01, 4.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.954499 6 Li s 73 -6.040911 5 Li s - 131 -5.999787 7 Li s 14 5.788040 1 Li s - 6 -2.424722 1 Li s 94 -2.368086 6 Li s - 125 -1.742119 7 Li py 67 -1.728858 5 Li py - 10 -1.593985 1 Li s 98 -1.469994 6 Li s + 102 6.962985 6 Li s 73 -6.047277 5 Li s + 131 -6.006230 7 Li s 14 5.792697 1 Li s + 6 -2.424450 1 Li s 94 -2.367912 6 Li s + 125 -1.742209 7 Li py 67 -1.728980 5 Li py + 10 -1.594791 1 Li s 98 -1.470824 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.047330D-01 + Vector 87 Occ=0.000000D+00 E= 4.047394D-01 MO Center= 1.0D-01, 7.7D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.928780 5 Li px 68 0.931616 5 Li pz - 124 -0.870873 7 Li px 126 -0.834528 7 Li pz - 62 -0.666544 5 Li px 64 -0.649145 5 Li pz - 120 0.614953 7 Li px 122 0.608411 7 Li pz - 70 -0.580821 5 Li px 72 -0.570493 5 Li pz + 66 0.928878 5 Li px 68 0.931680 5 Li pz + 124 -0.870793 7 Li px 126 -0.834461 7 Li pz + 62 -0.666593 5 Li px 64 -0.649173 5 Li pz + 120 0.614896 7 Li px 122 0.608366 7 Li pz + 70 -0.581014 5 Li px 72 -0.570687 5 Li pz - Vector 88 Occ=0.000000D+00 E= 4.052331D-01 - MO Center= -1.0D-01, -1.5D+00, 9.1D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.052383D-01 + MO Center= -1.0D-01, -1.5D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.108928 6 Li s 10 -3.069384 1 Li s - 94 2.937648 6 Li s 6 -2.796256 1 Li s - 102 -2.687003 6 Li s 14 2.517188 1 Li s - 117 -1.795509 6 Li dzz 112 -1.786092 6 Li dxx - 24 1.721911 1 Li dxx 29 1.704793 1 Li dzz + 98 3.108487 6 Li s 10 -3.069727 1 Li s + 94 2.937418 6 Li s 6 -2.796604 1 Li s + 102 -2.690947 6 Li s 14 2.521457 1 Li s + 117 -1.795368 6 Li dzz 112 -1.785919 6 Li dxx + 24 1.722059 1 Li dxx 29 1.704916 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.075610D-01 - MO Center= -4.1D-02, -5.8D-01, -2.9D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.075647D-01 + MO Center= -4.0D-02, -5.8D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.182322 5 Li s 127 5.192388 7 Li s - 10 -3.296329 1 Li s 98 -3.221337 6 Li s - 6 -2.363500 1 Li s 14 2.358679 1 Li s - 94 -2.257716 6 Li s 131 -2.247815 7 Li s - 73 -2.232563 5 Li s 150 -2.238174 8 H s + 69 5.182535 5 Li s 127 5.192583 7 Li s + 10 -3.296360 1 Li s 98 -3.222131 6 Li s + 6 -2.363175 1 Li s 14 2.361235 1 Li s + 94 -2.258078 6 Li s 131 -2.250872 7 Li s + 73 -2.235734 5 Li s 150 -2.238113 8 H s - Vector 90 Occ=0.000000D+00 E= 4.133068D-01 + Vector 90 Occ=0.000000D+00 E= 4.133170D-01 MO Center= -9.9D-03, -8.1D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.184600 2 H s 52 -3.173942 4 H s - 73 2.161718 5 Li s 131 -2.165789 7 Li s - 33 -1.833403 2 H s 53 1.812079 4 H s - 9 -1.735139 1 Li pz 97 -1.722917 6 Li pz - 7 1.707765 1 Li px 95 1.696483 6 Li px + 32 3.184582 2 H s 52 -3.173932 4 H s + 73 2.164679 5 Li s 131 -2.168823 7 Li s + 33 -1.833728 2 H s 53 1.812409 4 H s + 9 -1.735251 1 Li pz 97 -1.723022 6 Li pz + 7 1.707874 1 Li px 95 1.696578 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.200713D-01 + Vector 91 Occ=0.000000D+00 E= 4.200711D-01 MO Center= 3.9D-02, 1.7D+00, 4.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.111266 3 H s 149 -4.693730 8 H s - 43 -4.533440 3 H s 150 4.135080 8 H s - 41 -1.118407 3 H s 148 1.050442 8 H s - 7 -0.880605 1 Li px 9 -0.865140 1 Li pz - 112 0.855018 6 Li dxx 117 0.842567 6 Li dzz + 42 5.111128 3 H s 149 -4.694138 8 H s + 43 -4.533760 3 H s 150 4.135143 8 H s + 41 -1.118441 3 H s 148 1.050497 8 H s + 7 -0.880733 1 Li px 9 -0.865257 1 Li pz + 112 0.855088 6 Li dxx 117 0.842630 6 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.251248D-01 + Vector 92 Occ=0.000000D+00 E= 4.251357D-01 MO Center= 5.4D-02, -7.9D-01, 4.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.271715 6 Li s 73 -1.976932 5 Li s - 131 -1.970346 7 Li s 14 1.669290 1 Li s - 149 -1.552291 8 H s 96 -1.333633 6 Li py - 8 -1.193719 1 Li py 68 0.946679 5 Li pz - 124 0.934470 7 Li px 92 0.795178 6 Li py + 102 2.276008 6 Li s 73 -1.980343 5 Li s + 131 -1.973744 7 Li s 14 1.671967 1 Li s + 149 -1.551039 8 H s 96 -1.334030 6 Li py + 8 -1.193943 1 Li py 68 0.946700 5 Li pz + 124 0.934484 7 Li px 92 0.795230 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.462106D-01 + Vector 93 Occ=0.000000D+00 E= 4.462162D-01 MO Center= -8.6D-02, -5.6D-02, -8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.114599 1 Li s 102 -4.112182 6 Li s - 8 -1.961817 1 Li py 114 -1.833218 6 Li dxz - 26 1.814597 1 Li dxz 96 1.736165 6 Li py - 95 1.230670 6 Li px 97 1.224742 6 Li pz - 7 1.217061 1 Li px 6 1.206110 1 Li s + 14 4.121350 1 Li s 102 -4.118888 6 Li s + 8 -1.961877 1 Li py 114 -1.833077 6 Li dxz + 26 1.814451 1 Li dxz 96 1.736208 6 Li py + 95 1.230530 6 Li px 97 1.224603 6 Li pz + 7 1.216937 1 Li px 6 1.206049 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.565637D-01 + Vector 94 Occ=0.000000D+00 E= 4.565669D-01 MO Center= -1.1D-02, -9.0D-01, -3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.264419 4 H s 33 4.224224 2 H s - 52 -3.704556 4 H s 32 -3.662945 2 H s - 14 1.978822 1 Li s 10 -1.897039 1 Li s - 102 1.877105 6 Li s 98 -1.846988 6 Li s - 131 -1.813117 7 Li s 73 -1.785192 5 Li s + 53 4.264792 4 H s 33 4.224611 2 H s + 52 -3.704635 4 H s 32 -3.663042 2 H s + 14 1.981923 1 Li s 10 -1.897731 1 Li s + 102 1.880354 6 Li s 98 -1.847615 6 Li s + 131 -1.816188 7 Li s 73 -1.788260 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.674802D-01 + Vector 95 Occ=0.000000D+00 E= 4.674834D-01 MO Center= -5.0D-02, -1.2D+00, -3.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.917694 2 H s 53 -2.869422 4 H s - 32 -2.031283 2 H s 52 1.980498 4 H s - 67 1.570237 5 Li py 125 -1.552228 7 Li py - 65 1.446771 5 Li s 123 -1.452336 7 Li s - 73 -1.393970 5 Li s 131 1.392529 7 Li s + 33 2.917940 2 H s 53 -2.869703 4 H s + 32 -2.031457 2 H s 52 1.980701 4 H s + 67 1.570347 5 Li py 125 -1.552345 7 Li py + 65 1.446699 5 Li s 123 -1.452272 7 Li s + 73 -1.398176 5 Li s 131 1.396758 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.747845D-01 - MO Center= 3.8D-04, -1.0D+00, -6.7D-03, r^2= 9.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.747879D-01 + MO Center= 4.2D-04, -1.0D+00, -6.7D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.925179 6 Li pz 95 -1.890139 6 Li px - 9 -1.877113 1 Li pz 7 1.851864 1 Li px - 116 1.094534 6 Li dyz 113 -1.067332 6 Li dxy - 28 -0.982762 1 Li dyz 25 0.977457 1 Li dxy - 124 -0.957063 7 Li px 68 0.941413 5 Li pz + 97 1.925268 6 Li pz 95 -1.890225 6 Li px + 9 -1.877124 1 Li pz 7 1.851883 1 Li px + 116 1.094567 6 Li dyz 113 -1.067369 6 Li dxy + 28 -0.982719 1 Li dyz 25 0.977419 1 Li dxy + 124 -0.957148 7 Li px 68 0.941482 5 Li pz - Vector 97 Occ=0.000000D+00 E= 4.977114D-01 - MO Center= 1.1D-02, 6.1D-01, 1.4D-02, r^2= 7.1D+00 + Vector 97 Occ=0.000000D+00 E= 4.977152D-01 + MO Center= 1.1D-02, 6.1D-01, 1.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.265760 5 Li s 123 2.249957 7 Li s - 69 -1.619833 5 Li s 127 -1.625409 7 Li s - 86 -1.613086 5 Li dyy 144 -1.598957 7 Li dyy - 14 1.305252 1 Li s 88 -1.301295 5 Li dzz - 141 -1.289008 7 Li dxx 83 -1.233990 5 Li dxx + 65 2.265696 5 Li s 123 2.249896 7 Li s + 69 -1.618956 5 Li s 127 -1.624534 7 Li s + 86 -1.613116 5 Li dyy 144 -1.598987 7 Li dyy + 14 1.307424 1 Li s 88 -1.301312 5 Li dzz + 141 -1.289028 7 Li dxx 83 -1.234000 5 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.307066D-01 + Vector 98 Occ=0.000000D+00 E= 5.307104D-01 MO Center= 1.7D-02, -3.3D-01, 1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.214867 6 Li s 14 8.032834 1 Li s - 95 -3.898688 6 Li px 7 -3.877309 1 Li px - 9 -3.826365 1 Li pz 97 -3.823246 6 Li pz - 112 3.140025 6 Li dxx 24 -3.091432 1 Li dxx - 117 3.094150 6 Li dzz 29 -3.055611 1 Li dzz + 102 -8.219005 6 Li s 14 8.036643 1 Li s + 95 -3.898861 6 Li px 7 -3.877477 1 Li px + 9 -3.826525 1 Li pz 97 -3.823415 6 Li pz + 112 3.140001 6 Li dxx 24 -3.091404 1 Li dxx + 117 3.094127 6 Li dzz 29 -3.055581 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.996982D-01 + MO Center= 4.4D-03, 4.6D-01, 7.4D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.614348 5 Li s 131 -3.629883 7 Li s + 65 3.063045 5 Li s 123 -3.060184 7 Li s + 86 -2.148893 5 Li dyy 144 2.141079 7 Li dyy + 67 1.900454 5 Li py 125 -1.891313 7 Li py + 146 1.766397 7 Li dzz 83 -1.749039 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.601817D-01 + MO Center= 2.9D-02, 1.1D+00, 2.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.976888 4 H s 32 1.962152 2 H s + 73 1.492997 5 Li s 131 -1.478994 7 Li s + 33 -1.248482 2 H s 53 1.248226 4 H s + 65 1.215809 5 Li s 123 -1.209935 7 Li s + 85 1.028684 5 Li dxz 143 -1.015542 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.862892D-01 + MO Center= -1.7D-02, -1.1D-01, -1.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.478079 1 Li s 73 -4.176221 5 Li s + 131 -4.193027 7 Li s 102 4.003080 6 Li s + 6 3.362412 1 Li s 94 3.282060 6 Li s + 126 -2.845202 7 Li pz 96 -2.818608 6 Li py + 8 -2.779456 1 Li py 66 -2.787837 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.287026D-01 + MO Center= 2.2D-02, 6.0D-01, 1.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.202770 3 H s 149 2.087231 8 H s + 126 1.923942 7 Li pz 66 1.888782 5 Li px + 68 -1.879697 5 Li pz 124 -1.855278 7 Li px + 94 1.815459 6 Li s 65 1.736378 5 Li s + 123 1.709821 7 Li s 6 1.695778 1 Li s + + Vector 103 Occ=0.000000D+00 E= 7.595189D-01 + MO Center= -2.2D-02, -9.0D-01, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.201271 4 H s 32 2.177547 2 H s + 123 1.378611 7 Li s 65 -1.338819 5 Li s + 29 -0.759039 1 Li dzz 112 -0.759285 6 Li dxx + 24 0.752517 1 Li dxx 117 0.749010 6 Li dzz + 97 -0.710593 6 Li pz 7 0.698518 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.899200D-01 + MO Center= -2.6D-02, -8.9D-01, 8.6D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.886294 1 Li s 102 -2.777102 6 Li s + 94 2.128707 6 Li s 6 -2.047687 1 Li s + 98 -1.632326 6 Li s 10 1.537471 1 Li s + 43 -1.220304 3 H s 150 1.221831 8 H s + 7 -1.125299 1 Li px 9 -1.125447 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.053997D-01 + MO Center= -1.1D-02, -1.1D+00, -4.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.979136 6 Li pz 7 0.958928 1 Li px + 9 -0.961862 1 Li pz 29 -0.956101 1 Li dzz + 24 0.950480 1 Li dxx 95 -0.952544 6 Li px + 112 0.939710 6 Li dxx 117 -0.931686 6 Li dzz + 57 0.663413 4 H px 37 -0.649720 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.232780D-01 + MO Center= 1.6D-02, 8.4D-01, 2.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.231629 1 Li s 102 1.223075 6 Li s + 73 -1.214253 5 Li s 131 -1.217722 7 Li s + 6 1.150237 1 Li s 67 -1.114557 5 Li py + 32 -1.106378 2 H s 52 -1.109599 4 H s + 125 -1.105584 7 Li py 8 -1.066589 1 Li py + + Vector 107 Occ=0.000000D+00 E= 8.639870D-01 + MO Center= -3.1D-02, 1.3D+00, -4.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.136015 2 H s 52 -1.133173 4 H s + 49 0.864582 3 H pz 47 -0.859982 3 H px + 154 0.729123 8 H px 156 -0.731628 8 H pz + 65 0.573277 5 Li s 66 -0.571279 5 Li px + 126 0.552340 7 Li pz 123 -0.502087 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.669393D-01 + MO Center= 1.2D-01, -3.1D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.663673 5 Li s 123 1.359409 7 Li s + 6 -0.975689 1 Li s 94 -0.930454 6 Li s + 67 -0.884683 5 Li py 33 -0.801773 2 H s + 73 -0.805181 5 Li s 53 -0.678755 4 H s + 149 -0.648698 8 H s 14 0.643554 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.686402D-01 + MO Center= -6.0D-02, -7.8D-02, 2.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.769382 2 H s 52 -2.777071 4 H s + 123 -1.426610 7 Li s 131 1.420084 7 Li s + 125 1.253813 7 Li py 73 -1.246130 5 Li s + 67 -1.060753 5 Li py 65 0.999436 5 Li s + 124 -0.928959 7 Li px 68 0.828813 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.467021D-01 + MO Center= -9.9D-03, 8.5D-01, -6.0D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.972187 6 Li s 14 6.781388 1 Li s + 7 -2.041709 1 Li px 9 -2.016444 1 Li pz + 95 -1.942027 6 Li px 97 -1.903992 6 Li pz + 42 1.491802 3 H s 24 -1.220526 1 Li dxx + 112 1.222633 6 Li dxx 29 -1.205636 1 Li dzz + + Vector 111 Occ=0.000000D+00 E= 9.626388D-01 + MO Center= 4.8D-02, -2.6D-01, 4.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.743806 2 H s 52 2.751144 4 H s + 123 -1.661573 7 Li s 65 -1.648922 5 Li s + 149 1.453178 8 H s 42 1.211929 3 H s + 95 0.840803 6 Li px 150 -0.833354 8 H s + 14 -0.827628 1 Li s 97 0.824886 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.132737D+00 + MO Center= 2.2D-02, 8.8D-01, 2.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.547749 3 H s 148 -2.532974 8 H s + 14 2.438298 1 Li s 102 -2.397284 6 Li s + 94 -1.603992 6 Li s 6 1.565834 1 Li s + 149 -1.252457 8 H s 154 1.237906 8 H px + 42 1.221689 3 H s 47 1.227361 3 H px + + Vector 113 Occ=0.000000D+00 E= 1.150921D+00 + MO Center= -4.0D-04, 5.8D-01, -2.1D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.816379 5 Li dxy 136 -0.797937 7 Li dxy + 139 -0.797673 7 Li dyz 81 0.788678 5 Li dyz + 84 -0.686828 5 Li dxy 142 0.678906 7 Li dxy + 87 -0.671208 5 Li dyz 145 0.670563 7 Li dyz + 9 -0.471254 1 Li pz 7 0.463426 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.160962D+00 + MO Center= -6.0D-03, 3.5D-01, -5.8D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.304834 1 Li s 98 -2.299372 6 Li s + 6 0.920976 1 Li s 78 0.880585 5 Li dxy + 94 -0.874005 6 Li s 136 0.860892 7 Li dxy + 139 0.863199 7 Li dyz 81 0.846025 5 Li dyz + 43 -0.657719 3 H s 102 -0.653398 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.166146D+00 + MO Center= 1.5D-02, -2.7D-01, -3.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.511180 5 Li s 123 -2.493935 7 Li s + 73 -1.860103 5 Li s 131 1.856025 7 Li s + 69 1.736903 5 Li s 127 -1.707455 7 Li s + 110 -0.736071 6 Li dyz 107 0.718844 6 Li dxy + 22 -0.714381 1 Li dyz 19 0.705231 1 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.176076D+00 + MO Center= -5.9D-03, 5.8D-01, 1.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.527509 7 Li dxx 77 0.520680 5 Li dxx + 82 -0.520200 5 Li dzz 140 -0.510681 7 Li dzz + 139 0.453704 7 Li dyz 81 -0.446499 5 Li dyz + 136 0.446879 7 Li dxy 78 -0.441272 5 Li dxy + 19 -0.431898 1 Li dxy 22 0.427446 1 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.176269D+00 + MO Center= -4.5D-03, -4.0D-01, 1.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.435847 7 Li s 69 2.420612 5 Li s + 123 2.195931 7 Li s 65 2.172287 5 Li s + 98 -2.075384 6 Li s 94 -2.043173 6 Li s + 10 -2.022024 1 Li s 6 -2.011071 1 Li s + 131 -1.435527 7 Li s 73 -1.416798 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.189424D+00 + MO Center= 3.9D-02, 8.5D-01, -2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.006508 4 H s 33 0.971741 2 H s + 123 -0.898702 7 Li s 65 0.893485 5 Li s + 79 0.851987 5 Li dxz 137 -0.830136 7 Li dxz + 80 -0.613515 5 Li dyy 138 0.608912 7 Li dyy + 83 -0.584007 5 Li dxx 88 -0.581822 5 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.200454D+00 + MO Center= -3.0D-03, 6.8D-01, 6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.771606 7 Li s 69 1.748433 5 Li s + 43 -1.346351 3 H s 150 -1.333279 8 H s + 33 -1.191331 2 H s 53 -1.167263 4 H s + 137 1.058950 7 Li dxz 14 -1.045544 1 Li s + 79 1.038293 5 Li dxz 73 0.893441 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.202627D+00 + MO Center= -5.0D-02, -7.0D-01, -5.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.570975 1 Li s 94 -2.402413 6 Li s + 27 -1.200725 1 Li dyy 115 1.143161 6 Li dyy + 10 1.029184 1 Li s 98 -0.968181 6 Li s + 18 -0.724505 1 Li dxx 23 -0.727388 1 Li dzz + 106 0.681031 6 Li dxx 111 0.669037 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.212616D+00 + MO Center= -5.2D-03, -8.9D-01, -5.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.850506 1 Li dyz 110 0.834324 6 Li dyz + 19 0.829143 1 Li dxy 107 -0.831632 6 Li dxy + 116 -0.752856 6 Li dyz 113 0.744115 6 Li dxy + 28 0.736084 1 Li dyz 25 -0.723740 1 Li dxy + 9 0.446749 1 Li pz 95 0.443712 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.232388D+00 + MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.965130 1 Li s 94 -3.697750 6 Li s + 102 2.853113 6 Li s 14 -2.242290 1 Li s + 98 -1.745672 6 Li s 26 1.596891 1 Li dxz + 114 -1.447421 6 Li dxz 20 -1.386936 1 Li dxz + 10 1.283708 1 Li s 7 1.237586 1 Li px + + Vector 123 Occ=0.000000D+00 E= 1.235507D+00 + MO Center= 2.6D-01, -5.5D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.912411 4 H s 33 1.773504 2 H s + 14 1.423326 1 Li s 94 1.428718 6 Li s + 123 -1.264267 7 Li s 10 -1.190231 1 Li s + 65 -1.140479 5 Li s 52 -1.102959 4 H s + 32 -1.063670 2 H s 73 -0.899962 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.238035D+00 + MO Center= -6.4D-02, 3.0D-01, 6.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.156750 2 H s 65 -0.995399 5 Li s + 137 0.989450 7 Li dxz 143 -0.977391 7 Li dxz + 79 -0.954252 5 Li dxz 85 0.936542 5 Li dxz + 53 -0.896323 4 H s 123 0.804847 7 Li s + 69 -0.590677 5 Li s 127 0.557969 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.259766D+00 + MO Center= -1.2D-01, -1.6D-01, -1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.694194 1 Li s 94 3.662448 6 Li s + 65 3.550681 5 Li s 123 3.545789 7 Li s + 112 -1.625249 6 Li dxx 117 -1.615513 6 Li dzz + 24 -1.584340 1 Li dxx 29 -1.580556 1 Li dzz + 115 -1.500634 6 Li dyy 102 1.450707 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.266798D+00 + MO Center= -1.4D-02, -4.6D-01, 8.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.916380 1 Li s 94 0.900467 6 Li s + 138 -0.653485 7 Li dyy 80 -0.645196 5 Li dyy + 98 -0.639428 6 Li s 10 -0.624995 1 Li s + 21 -0.513292 1 Li dyy 109 -0.507044 6 Li dyy + 102 -0.502451 6 Li s 88 -0.481234 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.277869D+00 + MO Center= 1.4D-01, -6.6D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.933829 1 Li s 102 -5.683327 6 Li s + 94 1.493821 6 Li s 7 -1.332263 1 Li px + 9 -1.320447 1 Li pz 95 -1.237128 6 Li px + 149 -1.237087 8 H s 97 -1.207271 6 Li pz + 113 -1.102282 6 Li dxy 25 -1.089510 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.285402D+00 + MO Center= -4.7D-02, -9.3D-01, -4.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.572205 1 Li dxx 23 -0.567815 1 Li dzz + 111 -0.568366 6 Li dzz 106 0.564806 6 Li dxx + 22 -0.435586 1 Li dyz 19 0.403660 1 Li dxy + 107 -0.377690 6 Li dxy 110 0.356269 6 Li dyz + 139 -0.343811 7 Li dyz 78 0.337945 5 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.295402D+00 + MO Center= 1.5D-02, -1.5D-01, 1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.386303 5 Li s 123 -2.387348 7 Li s + 83 -1.029011 5 Li dxx 146 1.028772 7 Li dzz + 88 -1.010161 5 Li dzz 141 1.008804 7 Li dxx + 80 -0.925053 5 Li dyy 138 0.921537 7 Li dyy + 86 -0.897964 5 Li dyy 144 0.897719 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.355680D+00 + MO Center= -1.8D-02, -8.9D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.913619 7 Li s 65 2.867391 5 Li s + 131 1.223079 7 Li s 73 -1.168211 5 Li s + 144 0.950145 7 Li dyy 86 -0.943487 5 Li dyy + 83 -0.896964 5 Li dxx 88 -0.896980 5 Li dzz + 141 0.891763 7 Li dxx 146 0.886828 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.360958D+00 + MO Center= 1.5D-02, -4.9D-01, 8.3D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.305827 5 Li s 127 2.300287 7 Li s + 102 1.908063 6 Li s 73 -1.751855 5 Li s + 98 -1.715569 6 Li s 131 -1.721629 7 Li s + 10 -1.687732 1 Li s 14 1.577959 1 Li s + 6 -1.562058 1 Li s 96 -1.342885 6 Li py + + Vector 132 Occ=0.000000D+00 E= 1.377510D+00 + MO Center= 2.5D-02, 1.4D+00, 3.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.139332 8 H s 41 4.044953 3 H s + 94 -2.298156 6 Li s 47 2.189487 3 H px + 14 2.173588 1 Li s 154 2.178708 8 H px + 49 2.154595 3 H pz 156 2.147151 8 H pz + 43 -1.974619 3 H s 149 -1.911283 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.539458D+00 + MO Center= 2.2D-02, 1.8D-01, -6.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.571139 5 Li s 123 13.035656 7 Li s + 6 9.768610 1 Li s 94 9.220458 6 Li s + 83 -4.723570 5 Li dxx 88 -4.730722 5 Li dzz + 86 -4.628333 5 Li dyy 141 -4.545647 7 Li dxx + 146 -4.559639 7 Li dzz 144 -4.444132 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.542491D+00 + MO Center= -3.0D-02, 9.9D-01, 5.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.950600 7 Li s 65 16.547782 5 Li s + 144 5.761864 7 Li dyy 86 -5.629857 5 Li dyy + 146 5.607544 7 Li dzz 141 5.579042 7 Li dxx + 83 -5.458055 5 Li dxx 88 -5.443690 5 Li dzz + 119 2.892069 7 Li s 61 -2.822038 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.602219D+00 + MO Center= -2.2D-02, -6.1D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.387353 1 Li s 94 14.285368 6 Li s + 65 -9.762736 5 Li s 123 -9.806549 7 Li s + 27 -5.268593 1 Li dyy 115 -5.279622 6 Li dyy + 24 -5.076067 1 Li dxx 29 -5.078867 1 Li dzz + 112 -5.007917 6 Li dxx 117 -5.005532 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.612578D+00 + MO Center= -3.1D-03, -1.4D+00, -1.0D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.550096 6 Li s 6 16.170219 1 Li s + 112 6.367358 6 Li dxx 117 6.341444 6 Li dzz + 24 -6.273281 1 Li dxx 29 -6.253627 1 Li dzz + 115 5.885230 6 Li dyy 27 -5.724870 1 Li dyy + 14 5.304229 1 Li s 102 -5.242795 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.307626D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.809403 3 H s 148 -3.810876 8 H s + 42 -2.078557 3 H s 149 2.032842 8 H s + 43 1.724261 3 H s 150 -1.683372 8 H s + 40 -1.151571 3 H s 147 1.149250 8 H s + 47 0.801365 3 H px 154 0.799762 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.362358D+00 + MO Center= -2.9D-02, -9.3D-01, -7.3D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.349183 2 H s 52 2.323739 4 H s + 33 -1.932297 2 H s 53 -1.914416 4 H s + 31 -1.887951 2 H s 51 -1.867038 4 H s + 65 1.184863 5 Li s 123 1.177180 7 Li s + 30 1.147209 2 H s 50 1.134492 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.380517D+00 + MO Center= -8.5D-03, -1.0D+00, -3.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.602492 4 H s 32 2.569218 2 H s + 51 1.921201 4 H s 31 -1.897757 2 H s + 53 1.601040 4 H s 33 -1.579405 2 H s + 50 -1.161825 4 H s 30 1.147885 2 H s + 131 -1.102091 7 Li s 73 1.089002 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.412696D+00 + MO Center= 4.2D-02, 1.7D+00, 5.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.956548 5 Li s 127 -1.955069 7 Li s + 43 1.872306 3 H s 150 1.772535 8 H s + 41 1.624862 3 H s 42 -1.627051 3 H s + 148 1.611879 8 H s 149 -1.604880 8 H s + 65 -1.404625 5 Li s 123 -1.407097 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.254239D+00 + MO Center= 4.6D-02, 1.8D+00, 5.3D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.854431 8 H s 41 0.847379 3 H s + 65 0.792554 5 Li s 123 0.792562 7 Li s + 69 -0.767161 5 Li s 127 -0.767553 7 Li s + 43 0.665610 3 H s 150 0.630482 8 H s + 149 -0.525408 8 H s 42 -0.521943 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.582458D+00 + MO Center= 3.4D-02, 1.4D+00, 4.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.235071 1 Li s 94 1.190516 6 Li s + 42 1.084086 3 H s 149 1.070453 8 H s + 45 0.828413 3 H py 152 0.813341 8 H py + 14 -0.686985 1 Li s 73 0.644920 5 Li s + 131 0.647819 7 Li s 126 0.626314 7 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.606968D+00 + MO Center= 4.4D-02, 1.7D+00, 5.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623828 3 H pz 153 -0.625377 8 H pz + 44 0.615292 3 H px 151 0.614878 8 H px + 65 0.537967 5 Li s 123 -0.540042 7 Li s + 49 0.441354 3 H pz 156 0.442581 8 H pz + 47 -0.435946 3 H px 154 -0.434786 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.802812D+00 + MO Center= -2.0D-02, -6.5D-01, -5.7D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.532477 1 Li s 102 -1.513236 6 Li s + 98 -0.740459 6 Li s 10 0.708978 1 Li s + 6 -0.655702 1 Li s 94 0.627972 6 Li s + 34 0.589483 2 H px 54 0.584428 4 H px + 36 0.579342 2 H pz 56 0.574531 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.812449D+00 + MO Center= -2.2D-02, -9.2D-01, -2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.391165 2 H s 52 -1.391464 4 H s + 123 -0.746459 7 Li s 65 0.740730 5 Li s + 35 -0.580059 2 H py 55 0.576682 4 H py + 56 0.492521 4 H pz 34 -0.483568 2 H px + 36 0.473035 2 H pz 54 -0.465374 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.858271D+00 + MO Center= -1.5D-02, -1.0D+00, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.652053 2 H px 56 -0.645406 4 H pz + 54 -0.640830 4 H px 36 0.626783 2 H pz + 37 -0.506769 2 H px 59 0.501678 4 H pz + 57 0.498109 4 H px 39 -0.487139 2 H pz + 97 0.366583 6 Li pz 95 -0.360365 6 Li px + + Vector 147 Occ=0.000000D+00 E= 3.890020D+00 + MO Center= -1.6D-02, -8.6D-01, -7.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.678971 2 H py 55 -0.678905 4 H py + 38 -0.559785 2 H py 58 0.559333 4 H py + 36 0.448305 2 H pz 125 -0.442997 7 Li py + 67 0.440577 5 Li py 54 -0.437098 4 H px + 34 -0.364556 2 H px 56 0.366302 4 H pz + + Vector 148 Occ=0.000000D+00 E= 3.891042D+00 + MO Center= -1.9D-02, -7.7D-01, -2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.092444 2 H s 52 1.087702 4 H s + 65 -0.890137 5 Li s 123 -0.889103 7 Li s + 35 -0.876437 2 H py 55 -0.877432 4 H py + 38 0.730508 2 H py 58 0.730936 4 H py + 67 0.553589 5 Li py 125 0.549698 7 Li py + + Vector 149 Occ=0.000000D+00 E= 3.894270D+00 + MO Center= 3.6D-02, 1.6D+00, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.633228 3 H pz 44 0.623858 3 H px + 153 0.621392 8 H pz 151 -0.612131 8 H px + 49 0.525055 3 H pz 47 -0.517420 3 H px + 156 -0.517848 8 H pz 154 0.509901 8 H px + 97 -0.202384 6 Li pz 95 0.199306 6 Li px + + Vector 150 Occ=0.000000D+00 E= 3.946018D+00 + MO Center= -4.9D-02, -6.7D-01, -6.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.425647 1 Li s 52 1.002693 4 H s + 32 0.994280 2 H s 102 -0.961554 6 Li s + 7 -0.758730 1 Li px 9 -0.748905 1 Li pz + 36 0.677702 2 H pz 54 0.673425 4 H px + 94 -0.654498 6 Li s 39 -0.589264 2 H pz + + Vector 151 Occ=0.000000D+00 E= 3.952154D+00 + MO Center= 7.8D-02, 1.1D+00, 7.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.575563 6 Li s 14 3.358699 1 Li s + 95 -1.089592 6 Li px 97 -1.070225 6 Li pz + 152 -0.877424 8 H py 7 -0.778684 1 Li px + 155 0.778875 8 H py 9 -0.767032 1 Li pz + 112 0.734973 6 Li dxx 117 0.725185 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.331889D+00 + MO Center= 8.1D-02, 9.3D-01, -5.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.306049 5 Li s 123 -3.165506 7 Li s + 60 -1.166046 5 Li s 118 1.114789 7 Li s + 61 0.919066 5 Li s 86 -0.880773 5 Li dyy + 119 -0.877792 7 Li s 83 -0.872981 5 Li dxx + 88 -0.873519 5 Li dzz 144 0.844335 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.334816D+00 + MO Center= -6.5D-02, 8.9D-01, 8.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.168487 7 Li s 65 3.022596 5 Li s + 118 -1.169200 7 Li s 60 -1.117410 5 Li s + 119 0.948341 7 Li s 61 0.907363 5 Li s + 144 -0.816485 7 Li dyy 86 -0.777468 5 Li dyy + 138 -0.739538 7 Li dyy 141 -0.738067 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.343784D+00 + MO Center= -2.3D-02, -1.3D+00, -2.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.198280 1 Li s 94 -3.186682 6 Li s + 1 -1.144227 1 Li s 89 1.144317 6 Li s + 2 0.930336 1 Li s 90 -0.931506 6 Li s + 27 -0.734320 1 Li dyy 115 0.728167 6 Li dyy + 29 -0.705289 1 Li dzz 112 0.704999 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.407569D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.131884 6 Li s 6 3.111517 1 Li s + 1 -1.123397 1 Li s 89 -1.128522 6 Li s + 2 0.903093 1 Li s 90 0.907009 6 Li s + 117 -0.804626 6 Li dzz 24 -0.800433 1 Li dxx + 112 -0.804169 6 Li dxx 29 -0.800118 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.647229D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.283484 3 H s 149 -1.286627 8 H s + 41 1.102172 3 H s 148 -1.106359 8 H s + 47 0.930897 3 H px 154 0.934382 8 H px + 49 0.916350 3 H pz 156 0.920605 8 H pz + 43 -0.882489 3 H s 150 0.862877 8 H s DFT Final Beta Molecular Orbital Analysis @@ -25478,952 +39940,1558 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587272 5 Li s 61 0.434825 5 Li s + 65 0.094662 5 Li s 83 -0.040556 5 Li dxx + 88 -0.040587 5 Li dzz 86 -0.039650 5 Li dyy + 131 0.026433 7 Li s Vector 2 Occ=1.000000D+00 E=-1.791492D+00 MO Center= -1.6D+00, 9.2D-01, 1.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587265 7 Li s 119 0.434853 7 Li s + 118 0.587265 7 Li s 119 0.434854 7 Li s + 123 0.094593 7 Li s 141 -0.040356 7 Li dxx + 146 -0.040504 7 Li dzz 144 -0.039584 7 Li dyy + 73 0.027691 5 Li s Vector 3 Occ=1.000000D+00 E=-1.762579D+00 MO Center= -9.5D-01, -1.3D+00, -9.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.562305 1 Li s 2 0.415152 1 Li s - 89 0.169532 6 Li s + 1 0.562284 1 Li s 2 0.415137 1 Li s + 89 0.169601 6 Li s 90 0.126067 6 Li s + 6 0.096783 1 Li s 24 -0.042674 1 Li dxx + 29 -0.042644 1 Li dzz 27 -0.042096 1 Li dyy + 94 0.029721 6 Li s 10 0.027748 1 Li s Vector 4 Occ=1.000000D+00 E=-1.762347D+00 MO Center= 9.0D-01, -1.3D+00, 8.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.562408 6 Li s 90 0.414611 6 Li s - 1 -0.169882 1 Li s + 89 0.562387 6 Li s 90 0.414596 6 Li s + 1 -0.169951 1 Li s 2 -0.124441 1 Li s + 94 0.096758 6 Li s 112 -0.044951 6 Li dxx + 117 -0.044826 6 Li dzz 115 -0.042758 6 Li dyy + 98 0.031985 6 Li s 6 -0.028613 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.230208D-01 + Vector 5 Occ=1.000000D+00 E=-4.230217D-01 MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.241243 3 H s 148 0.240572 8 H s - 42 0.187162 3 H s 149 0.187124 8 H s - 40 0.172803 3 H s 147 0.172797 8 H s + 42 0.187158 3 H s 149 0.187121 8 H s + 40 0.172802 3 H s 147 0.172796 8 H s + 69 0.108796 5 Li s 127 0.108807 7 Li s + 65 0.104350 5 Li s 123 0.104278 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.810584D-01 + Vector 6 Occ=1.000000D+00 E=-2.810589D-01 MO Center= -1.7D-02, -9.6D-01, -2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.251099 2 H s 52 0.252002 4 H s - 6 0.176326 1 Li s 94 0.175735 6 Li s - 31 0.174511 2 H s 51 0.175029 4 H s + 32 0.251096 2 H s 52 0.251999 4 H s + 6 0.176326 1 Li s 94 0.175734 6 Li s + 31 0.174511 2 H s 51 0.175030 4 H s + 30 0.115566 2 H s 50 0.115879 4 H s + 65 0.105125 5 Li s 123 0.105001 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.520445D-01 + Vector 7 Occ=1.000000D+00 E=-2.520453D-01 MO Center= -2.2D-02, -9.4D-01, -2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.299655 2 H s 52 -0.299300 4 H s + 32 0.299654 2 H s 52 -0.299298 4 H s 31 0.195839 2 H s 51 -0.195430 4 H s - 65 -0.160588 5 Li s 123 0.160992 7 Li s + 65 -0.160587 5 Li s 123 0.160991 7 Li s + 30 0.126886 2 H s 50 -0.126599 4 H s + 61 0.056218 5 Li s 119 -0.056421 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.588611D-01 + Vector 8 Occ=0.000000D+00 E=-1.588606D-01 MO Center= 5.5D-01, 1.8D+00, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.463288 5 Li s 127 0.341416 7 Li s - 65 0.297935 5 Li s 123 0.219942 7 Li s - 67 0.163059 5 Li py + 69 0.463277 5 Li s 127 0.341337 7 Li s + 65 0.297970 5 Li s 123 0.219916 7 Li s + 67 0.163027 5 Li py 66 0.127102 5 Li px + 68 -0.125019 5 Li pz 125 0.113343 7 Li py + 126 0.102341 7 Li pz 124 -0.098527 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.584429D-01 + Vector 9 Occ=0.000000D+00 E=-1.584426D-01 MO Center= -5.1D-01, 1.9D+00, 5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.529623 7 Li s 69 -0.425518 5 Li s - 123 0.335358 7 Li s 65 -0.269661 5 Li s - 125 0.205634 7 Li py 67 -0.171407 5 Li py + 127 0.529553 7 Li s 69 -0.425383 5 Li s + 123 0.335392 7 Li s 65 -0.269643 5 Li s + 125 0.205619 7 Li py 67 -0.171377 5 Li py + 126 0.120902 7 Li pz 131 0.116823 7 Li s + 124 -0.111386 7 Li px 73 -0.104549 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.466876D-01 + Vector 10 Occ=0.000000D+00 E=-1.466872D-01 MO Center= 1.9D-02, -3.9D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.496800 3 H s 150 -0.498311 8 H s - 6 0.264249 1 Li s 94 -0.263617 6 Li s - 10 0.209201 1 Li s 98 -0.205903 6 Li s + 43 0.496799 3 H s 150 -0.498298 8 H s + 6 0.264288 1 Li s 94 -0.263659 6 Li s + 10 0.208483 1 Li s 98 -0.205161 6 Li s + 26 0.110833 1 Li dxz 114 -0.109473 6 Li dxz + 11 -0.105580 1 Li px 99 -0.105387 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.333813D-01 + Vector 11 Occ=0.000000D+00 E=-1.333792D-01 MO Center= -6.3D-02, -2.2D+00, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.461156 1 Li s 98 0.455121 6 Li s - 33 -0.432392 2 H s 53 -0.432747 4 H s - 102 0.294407 6 Li s 14 0.280525 1 Li s - 73 -0.231130 5 Li s 131 -0.231044 7 Li s - 6 0.200323 1 Li s 94 0.196129 6 Li s + 10 0.460787 1 Li s 98 0.454659 6 Li s + 33 -0.432360 2 H s 53 -0.432715 4 H s + 102 0.295217 6 Li s 14 0.280775 1 Li s + 73 -0.231913 5 Li s 131 -0.231906 7 Li s + 6 0.200398 1 Li s 94 0.196215 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.129627D-01 + Vector 12 Occ=0.000000D+00 E=-1.129595D-01 MO Center= 2.3D-02, -1.6D-01, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.153505 3 H s 150 -1.157563 8 H s - 98 0.989837 6 Li s 10 -0.975486 1 Li s - 14 -0.783430 1 Li s 102 0.776051 6 Li s - 70 -0.192423 5 Li px 130 -0.188521 7 Li pz - 128 -0.182830 7 Li px 72 -0.180802 5 Li pz + 43 1.153252 3 H s 150 -1.157359 8 H s + 98 0.990087 6 Li s 10 -0.975884 1 Li s + 14 -0.781583 1 Li s 102 0.774599 6 Li s + 70 -0.192668 5 Li px 130 -0.188761 7 Li pz + 128 -0.183025 7 Li px 72 -0.180992 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.036794D-01 - MO Center= -2.9D-04, 4.4D-01, 4.8D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.036744D-01 + MO Center= -2.8D-04, 4.4D-01, 4.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.362425 7 Li px 72 0.356686 5 Li pz - 70 0.351333 5 Li px 130 -0.346453 7 Li pz - 13 0.153262 1 Li pz 11 -0.152074 1 Li px - 101 -0.151959 6 Li pz + 128 -0.362759 7 Li px 72 0.357002 5 Li pz + 70 0.351665 5 Li px 130 -0.346773 7 Li pz + 13 0.153450 1 Li pz 11 -0.152256 1 Li px + 101 -0.152163 6 Li pz 99 0.149196 6 Li px + 17 0.089441 1 Li pz 15 -0.088255 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.029889D-01 + Vector 14 Occ=0.000000D+00 E=-1.029802D-01 MO Center= -4.4D-02, -1.5D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.477395 1 Li py 100 0.465754 6 Li py - 98 0.322166 6 Li s 43 -0.271588 3 H s - 150 -0.261494 8 H s 10 0.253286 1 Li s - 53 -0.203200 4 H s 33 -0.201815 2 H s + 12 0.478174 1 Li py 100 0.466560 6 Li py + 98 0.323297 6 Li s 43 -0.271377 3 H s + 150 -0.261290 8 H s 10 0.254394 1 Li s + 53 -0.202809 4 H s 33 -0.201422 2 H s + 71 -0.147257 5 Li py 129 -0.146139 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.734234D-02 + Vector 15 Occ=0.000000D+00 E=-9.731875D-02 MO Center= 6.3D-02, 1.8D+00, 3.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.745261 6 Li s 131 -0.741558 7 Li s - 14 0.736489 1 Li s 73 -0.735418 5 Li s - 53 -0.614118 4 H s 33 -0.607380 2 H s - 71 -0.499882 5 Li py 129 -0.498696 7 Li py - 72 -0.358689 5 Li pz 128 -0.347397 7 Li px + 102 0.757947 6 Li s 131 -0.753919 7 Li s + 14 0.749644 1 Li s 73 -0.747360 5 Li s + 53 -0.617325 4 H s 33 -0.610548 2 H s + 71 -0.502768 5 Li py 129 -0.501569 7 Li py + 72 -0.360267 5 Li pz 128 -0.348925 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.266049D-02 - MO Center= -2.2D-02, -5.6D-01, 1.6D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.263909D-02 + MO Center= -2.2D-02, -5.5D-01, 1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.816674 5 Li s 131 -0.804945 7 Li s - 33 0.696444 2 H s 53 -0.689679 4 H s - 129 0.440356 7 Li py 69 -0.434662 5 Li s - 127 0.434942 7 Li s 71 -0.431434 5 Li py - 72 -0.397833 5 Li pz 128 0.393468 7 Li px + 73 0.838747 5 Li s 131 -0.826929 7 Li s + 33 0.699287 2 H s 53 -0.692442 4 H s + 129 0.441773 7 Li py 69 -0.436401 5 Li s + 127 0.436686 7 Li s 71 -0.432775 5 Li py + 72 -0.399150 5 Li pz 128 0.394808 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.227280D-02 - MO Center= 5.7D-02, 5.8D-01, 4.7D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.213973D-02 + MO Center= 5.7D-02, 5.7D-01, 4.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.494150 5 Li s 131 3.491823 7 Li s - 14 -2.752839 1 Li s 102 -2.643823 6 Li s - 98 -1.307150 6 Li s 10 -1.271327 1 Li s - 75 -0.687154 5 Li py 133 -0.684603 7 Li py - 71 -0.564514 5 Li py 129 -0.566483 7 Li py + 73 3.424513 5 Li s 131 3.420387 7 Li s + 14 -2.686742 1 Li s 102 -2.574685 6 Li s + 98 -1.318007 6 Li s 10 -1.280774 1 Li s + 75 -0.682610 5 Li py 133 -0.679963 7 Li py + 71 -0.562308 5 Li py 129 -0.564537 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.034030D-02 - MO Center= -5.0D-02, -1.1D+00, -4.1D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.030175D-02 + MO Center= -5.1D-02, -1.0D+00, -4.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.648125 1 Li pz 11 0.638275 1 Li px - 101 -0.628868 6 Li pz 99 0.619371 6 Li px - 33 0.556020 2 H s 53 -0.555666 4 H s - 72 0.517726 5 Li pz 128 -0.508646 7 Li px - 130 0.492866 7 Li pz 70 -0.483075 5 Li px + 13 -0.651964 1 Li pz 11 0.642088 1 Li px + 101 -0.632608 6 Li pz 99 0.623062 6 Li px + 33 0.562919 2 H s 53 -0.562612 4 H s + 72 0.518259 5 Li pz 128 -0.509393 7 Li px + 130 0.493486 7 Li pz 70 -0.483551 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.721441D-02 - MO Center= -4.6D-02, 5.4D-01, -4.2D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.708682D-02 + MO Center= -4.7D-02, 5.3D-01, -4.4D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.118677 1 Li s 102 -2.050883 6 Li s - 150 1.890998 8 H s 43 -1.858769 3 H s - 10 -1.190800 1 Li s 98 1.190235 6 Li s - 128 -0.581077 7 Li px 70 -0.573216 5 Li px - 72 -0.571238 5 Li pz 130 -0.561930 7 Li pz + 14 2.316448 1 Li s 102 -2.247328 6 Li s + 150 1.912182 8 H s 43 -1.880301 3 H s + 10 -1.211319 1 Li s 98 1.211011 6 Li s + 128 -0.590794 7 Li px 70 -0.583179 5 Li px + 72 -0.580871 5 Li pz 130 -0.571723 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.148466D-02 - MO Center= 1.3D-02, -1.1D+00, 7.7D-03, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.143596D-02 + MO Center= 1.3D-02, -1.1D+00, 8.1D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.078275 6 Li pz 101 1.061505 6 Li pz - 103 -1.062779 6 Li px 17 -1.055795 1 Li pz - 13 -1.046323 1 Li pz 99 -1.046181 6 Li px - 15 1.038108 1 Li px 11 1.028705 1 Li px - 70 0.685556 5 Li px 128 -0.680801 7 Li px + 101 1.066426 6 Li pz 105 1.058890 6 Li pz + 13 -1.050979 1 Li pz 99 -1.050999 6 Li px + 103 -1.042995 6 Li px 11 1.033240 1 Li px + 17 -1.037531 1 Li pz 15 1.020395 1 Li px + 70 0.687918 5 Li px 128 -0.682903 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.839463D-02 - MO Center= -5.2D-01, -9.0D-01, -5.4D-01, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-5.824260D-02 + MO Center= -3.9D-01, -1.1D+00, -4.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.928172 1 Li s 73 -1.370282 5 Li s - 131 -1.368393 7 Li s 150 -1.326482 8 H s - 102 -1.051075 6 Li s 98 -0.967476 6 Li s - 12 -0.932535 1 Li py 15 0.920825 1 Li px - 104 0.911699 6 Li py 17 0.899355 1 Li pz + 14 3.721505 1 Li s 102 -2.129439 6 Li s + 150 -1.447799 8 H s 12 -1.151651 1 Li py + 100 1.052388 6 Li py 104 1.005498 6 Li py + 15 0.937587 1 Li px 98 -0.930956 6 Li s + 17 0.914044 1 Li pz 43 0.918562 3 H s - Vector 22 Occ=0.000000D+00 E=-5.831919D-02 - MO Center= 5.1D-01, -9.9D-01, 4.7D-01, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.812973D-02 + MO Center= 3.7D-01, -7.6D-01, 3.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.066002 6 Li s 73 -1.688699 5 Li s - 131 -1.684899 7 Li s 43 -1.372377 3 H s - 10 -0.934595 1 Li s 103 -0.922010 6 Li px - 16 0.912321 1 Li py 105 -0.913485 6 Li pz - 69 0.899721 5 Li s 127 0.895796 7 Li s + 102 3.530844 6 Li s 73 -2.163859 5 Li s + 131 -2.159053 7 Li s 43 -1.194074 3 H s + 69 1.162519 5 Li s 127 1.156875 7 Li s + 14 1.000586 1 Li s 10 -0.896944 1 Li s + 72 0.715215 5 Li pz 103 -0.711587 6 Li px - Vector 23 Occ=0.000000D+00 E=-5.671688D-02 - MO Center= 4.5D-02, 3.6D+00, 8.5D-02, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.648538D-02 + MO Center= 4.6D-02, 3.6D+00, 8.7D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.397216 7 Li s 73 1.335579 5 Li s - 127 0.579295 7 Li s 69 -0.572349 5 Li s - 71 0.507469 5 Li py 129 -0.504078 7 Li py - 75 0.472480 5 Li py 133 -0.462528 7 Li py - 33 -0.433656 2 H s 53 0.420350 4 H s + 131 -1.491519 7 Li s 73 1.423795 5 Li s + 127 0.604973 7 Li s 69 -0.597261 5 Li s + 71 0.525095 5 Li py 129 -0.521716 7 Li py + 33 -0.448039 2 H s 75 0.441990 5 Li py + 53 0.433656 4 H s 133 -0.431071 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.260348D-02 - MO Center= 1.8D-01, -6.4D-01, 1.9D-01, r^2= 5.2D+01 + Vector 24 Occ=0.000000D+00 E=-5.232771D-02 + MO Center= 1.7D-01, -6.1D-01, 1.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.138274 1 Li s 102 9.175647 6 Li s - 73 -8.748030 5 Li s 131 -8.718110 7 Li s - 10 2.198533 1 Li s 98 2.062333 6 Li s - 75 1.921532 5 Li py 133 1.908100 7 Li py - 134 1.381488 7 Li pz 74 1.352839 5 Li px + 102 9.352410 6 Li s 14 9.242001 1 Li s + 73 -8.883932 5 Li s 131 -8.853985 7 Li s + 10 2.247226 1 Li s 98 2.093709 6 Li s + 75 1.929873 5 Li py 133 1.916126 7 Li py + 134 1.401756 7 Li pz 74 1.372664 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.062913D-02 - MO Center= -2.8D-01, -2.4D-01, -2.8D-01, r^2= 3.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.048491D-02 + MO Center= -2.8D-01, -2.2D-01, -2.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.038492 8 H s 43 4.916912 3 H s - 14 3.003987 1 Li s 102 -2.920626 6 Li s - 98 0.999144 6 Li s 10 -0.954642 1 Li s - 70 0.584564 5 Li px 128 0.585114 7 Li px - 72 0.574900 5 Li pz 130 0.575381 7 Li pz + 150 -5.046986 8 H s 43 4.924295 3 H s + 14 3.396316 1 Li s 102 -3.284117 6 Li s + 98 1.068507 6 Li s 10 -1.024009 1 Li s + 70 0.582485 5 Li px 128 0.582944 7 Li px + 72 0.572764 5 Li pz 130 0.573272 7 Li pz - Vector 26 Occ=0.000000D+00 E=-4.598769D-02 - MO Center= -6.4D-03, 1.1D-01, -4.3D-03, r^2= 6.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.545288D-02 + MO Center= 3.9D-02, -7.1D-01, 3.5D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.775413 5 Li py 133 0.777404 7 Li py - 98 0.720053 6 Li s 15 0.709064 1 Li px - 103 -0.704143 6 Li px 17 0.697954 1 Li pz - 105 -0.689676 6 Li pz 10 0.681844 1 Li s - 16 -0.565088 1 Li py 104 -0.540081 6 Li py + 14 4.670463 1 Li s 73 -4.421573 5 Li s + 131 -4.434544 7 Li s 102 4.249540 6 Li s + 98 1.735626 6 Li s 10 1.658979 1 Li s + 33 -1.491800 2 H s 53 -1.496149 4 H s + 75 1.263083 5 Li py 133 1.255867 7 Li py - Vector 27 Occ=0.000000D+00 E=-4.540263D-02 - MO Center= 9.2D-02, -2.0D+00, 8.9D-02, r^2= 4.2D+01 + Vector 27 Occ=0.000000D+00 E=-4.517345D-02 + MO Center= 2.6D-02, -1.2D+00, 3.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.371870 1 Li s 73 -11.977429 5 Li s - 102 12.024587 6 Li s 131 -11.899232 7 Li s - 33 -3.016687 2 H s 53 -3.004388 4 H s - 104 2.999669 6 Li py 98 2.969176 6 Li s - 10 2.912680 1 Li s 16 2.917325 1 Li py + 14 11.056789 1 Li s 102 10.778944 6 Li s + 73 -10.715726 5 Li s 131 -10.608473 7 Li s + 104 2.908628 6 Li py 16 2.854952 1 Li py + 33 -2.658684 2 H s 53 -2.641700 4 H s + 98 2.526902 6 Li s 10 2.472649 1 Li s - Vector 28 Occ=0.000000D+00 E=-4.533201D-02 - MO Center= -2.6D-02, 4.6D-01, -2.6D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.501267D-02 + MO Center= -2.9D-02, 4.5D-01, -3.0D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.790239 7 Li pz 74 0.777539 5 Li px - 76 0.756987 5 Li pz 132 -0.744816 7 Li px - 103 0.400087 6 Li px 105 -0.384626 6 Li pz - 15 -0.338560 1 Li px 17 0.319016 1 Li pz - 131 0.307320 7 Li s 13 -0.199981 1 Li pz + 134 -0.781463 7 Li pz 74 0.776274 5 Li px + 76 0.741243 5 Li pz 132 -0.734794 7 Li px + 103 0.405007 6 Li px 105 -0.397536 6 Li pz + 15 -0.337497 1 Li px 17 0.325640 1 Li pz + 131 0.307476 7 Li s 13 -0.194086 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.326797D-02 - MO Center= -2.0D-02, -1.1D+00, -3.8D-02, r^2= 4.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.309519D-02 + MO Center= -1.8D-02, -1.0D+00, -3.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.565550 7 Li s 73 17.364536 5 Li s - 69 4.250682 5 Li s 127 -4.267139 7 Li s - 53 -2.635691 4 H s 33 2.609928 2 H s - 134 2.534804 7 Li pz 74 -2.457795 5 Li px - 76 2.441776 5 Li pz 132 -2.436409 7 Li px + 131 -17.311522 7 Li s 73 17.117972 5 Li s + 69 4.342852 5 Li s 127 -4.359733 7 Li s + 53 -2.627119 4 H s 33 2.599587 2 H s + 134 2.459889 7 Li pz 74 -2.384788 5 Li px + 76 2.367054 5 Li pz 132 -2.363060 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.258594D-02 - MO Center= -2.5D-02, -1.3D-01, -2.7D-02, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.213441D-02 + MO Center= -2.3D-03, -1.7D-01, -4.6D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.597449 6 Li s 14 3.350795 1 Li s - 150 2.895072 8 H s 43 -2.784785 3 H s - 98 -1.293836 6 Li s 10 1.186155 1 Li s - 132 0.930980 7 Li px 74 0.913821 5 Li px - 76 0.911565 5 Li pz 134 0.892437 7 Li pz + 102 -3.622644 6 Li s 14 3.517439 1 Li s + 150 2.855196 8 H s 43 -2.754857 3 H s + 98 -1.318194 6 Li s 10 1.249166 1 Li s + 74 0.911010 5 Li px 132 0.912466 7 Li px + 76 0.894464 5 Li pz 134 0.892658 7 Li pz - Vector 31 Occ=0.000000D+00 E=-4.004157D-02 - MO Center= 7.0D-02, 1.0D+00, 1.2D-02, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.915539D-02 + MO Center= 8.5D-02, 1.0D+00, -7.1D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.464656 1 Li s 73 -10.209043 5 Li s - 131 -10.123603 7 Li s 102 10.037531 6 Li s - 75 2.464501 5 Li py 133 2.423630 7 Li py - 104 1.853544 6 Li py 16 1.822969 1 Li py - 134 0.866326 7 Li pz 74 0.846092 5 Li px + 14 10.528641 1 Li s 73 -10.247035 5 Li s + 131 -10.198412 7 Li s 102 10.089262 6 Li s + 75 2.476511 5 Li py 133 2.432831 7 Li py + 104 1.858629 6 Li py 16 1.839428 1 Li py + 134 0.891146 7 Li pz 74 0.860757 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.915443D-02 - MO Center= -2.6D-02, -5.4D-01, 4.3D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.850166D-02 + MO Center= -4.3D-02, -6.4D-01, 5.7D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.758917 5 Li s 131 -1.639851 7 Li s - 133 -1.556536 7 Li py 75 1.514858 5 Li py - 69 -1.445981 5 Li s 127 1.445053 7 Li s - 76 1.287459 5 Li pz 132 -1.251029 7 Li px - 74 -1.226131 5 Li px 134 1.227243 7 Li pz + 73 2.546327 5 Li s 131 -2.386500 7 Li s + 133 -1.414046 7 Li py 75 1.361283 5 Li py + 76 1.362396 5 Li pz 132 -1.321709 7 Li px + 74 -1.303963 5 Li px 134 1.304784 7 Li pz + 69 -1.249515 5 Li s 127 1.248080 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.844464D-02 - MO Center= 3.0D-03, -8.5D-02, 3.2D-03, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.793622D-02 + MO Center= -1.4D-03, -8.2D-02, -2.2D-03, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.959429 6 Li s 14 54.098367 1 Li s - 15 7.792483 1 Li px 17 7.698765 1 Li pz - 103 7.731865 6 Li px 105 7.578138 6 Li pz - 104 -5.211176 6 Li py 16 4.546543 1 Li py - 132 2.679730 7 Li px 76 2.636739 5 Li pz + 102 -55.172555 6 Li s 14 54.403687 1 Li s + 15 7.802541 1 Li px 17 7.706589 1 Li pz + 103 7.726033 6 Li px 105 7.575471 6 Li pz + 104 -5.294461 6 Li py 16 4.650225 1 Li py + 132 2.717242 7 Li px 76 2.674795 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.460172D-02 - MO Center= -2.8D-02, -1.1D+00, -3.9D-02, r^2= 7.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.396781D-02 + MO Center= -5.9D-02, -1.1D+00, -7.0D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.033410 7 Li s 73 11.901331 5 Li s - 75 -4.177745 5 Li py 133 4.196700 7 Li py - 17 3.205783 1 Li pz 15 -3.137818 1 Li px - 105 3.121617 6 Li pz 103 -3.083708 6 Li px - 69 -2.643947 5 Li s 127 2.647193 7 Li s + 131 -11.769250 7 Li s 73 11.637633 5 Li s + 75 -4.140947 5 Li py 133 4.160468 7 Li py + 17 3.271311 1 Li pz 15 -3.204834 1 Li px + 105 3.022224 6 Li pz 103 -2.988360 6 Li px + 69 -2.591268 5 Li s 127 2.593222 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.363710D-02 - MO Center= 2.8D-02, -3.9D-01, -4.2D-02, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.311904D-02 + MO Center= 5.3D-02, -3.7D-01, 4.0D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.800886 6 Li px 17 4.749939 1 Li pz - 105 -3.775395 6 Li pz 15 -3.605756 1 Li px - 76 -3.152452 5 Li pz 74 -3.121119 5 Li px - 132 2.855508 7 Li px 134 2.741869 7 Li pz - 14 2.130209 1 Li s 102 -2.085482 6 Li s + 103 -4.412963 6 Li px 17 -4.296022 1 Li pz + 105 4.270855 6 Li pz 15 4.020596 1 Li px + 74 3.044449 5 Li px 76 2.969539 5 Li pz + 132 -2.964046 7 Li px 134 -2.943904 7 Li pz + 101 -0.784037 6 Li pz 99 0.751997 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.359270D-02 - MO Center= -6.1D-02, -1.5D+00, 1.9D-03, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.278720D-02 + MO Center= -3.1D-02, -1.5D+00, -2.5D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.666156 1 Li s 102 -20.247084 6 Li s - 15 5.736351 1 Li px 105 5.748210 6 Li pz - 103 4.938567 6 Li px 17 4.772923 1 Li pz - 16 -3.742093 1 Li py 104 3.484466 6 Li py - 132 -2.018365 7 Li px 134 -1.922410 7 Li pz + 14 22.335019 1 Li s 102 -22.198859 6 Li s + 15 5.632385 1 Li px 105 5.651044 6 Li pz + 103 5.563161 6 Li px 17 5.370842 1 Li pz + 16 -3.629043 1 Li py 104 3.294714 6 Li py + 98 -2.075246 6 Li s 10 2.050764 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.257662D-02 - MO Center= 1.5D-01, 2.9D+00, -3.0D-02, r^2= 8.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.222401D-02 + MO Center= 1.2D-01, 3.0D+00, -4.8D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.478610 5 Li s 131 -23.890702 7 Li s - 74 -4.917360 5 Li px 134 4.908859 7 Li pz - 76 4.823179 5 Li pz 132 -4.672913 7 Li px - 75 -3.668479 5 Li py 133 3.512704 7 Li py - 33 -2.228830 2 H s 53 2.176149 4 H s + 73 24.696398 5 Li s 131 -24.128840 7 Li s + 74 -4.896732 5 Li px 76 4.870971 5 Li pz + 134 4.893935 7 Li pz 132 -4.723057 7 Li px + 75 -3.734308 5 Li py 133 3.581900 7 Li py + 33 -2.241464 2 H s 53 2.190498 4 H s - Vector 38 Occ=0.000000D+00 E=-2.165154D-02 - MO Center= -1.2D-01, 3.7D-01, 6.4D-02, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.125256D-02 + MO Center= -1.1D-01, 4.6D-01, 6.7D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.546579 1 Li s 131 -23.079871 7 Li s - 73 -22.451622 5 Li s 102 22.163219 6 Li s - 16 4.875887 1 Li py 104 4.803217 6 Li py - 133 3.893050 7 Li py 75 3.851579 5 Li py - 134 3.796157 7 Li pz 74 3.584810 5 Li px + 14 23.690359 1 Li s 131 -23.131669 7 Li s + 73 -22.516480 5 Li s 102 22.146891 6 Li s + 16 4.849838 1 Li py 104 4.840572 6 Li py + 133 3.908633 7 Li py 75 3.867937 5 Li py + 134 3.794322 7 Li pz 74 3.587562 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.792040D-02 - MO Center= -1.8D-02, 4.6D-02, -3.5D-03, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.742200D-02 + MO Center= -1.5D-02, -2.4D-02, -1.9D-03, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.322537 5 Li s 14 9.220775 1 Li s - 131 -9.230161 7 Li s 102 8.990495 6 Li s - 69 -3.767203 5 Li s 127 -3.778176 7 Li s - 104 2.372871 6 Li py 16 2.294151 1 Li py - 33 2.176281 2 H s 53 2.164792 4 H s + 73 -9.550047 5 Li s 131 -9.461249 7 Li s + 14 9.388870 1 Li s 102 9.280559 6 Li s + 69 -3.750736 5 Li s 127 -3.762120 7 Li s + 104 2.430536 6 Li py 16 2.354747 1 Li py + 33 2.191799 2 H s 53 2.180368 4 H s - Vector 40 Occ=0.000000D+00 E=-1.308298D-02 - MO Center= 9.8D-03, -3.4D-01, 8.6D-03, r^2= 4.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.278639D-02 + MO Center= 1.0D-02, -3.1D-01, 9.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.351738 1 Li s 102 -45.242873 6 Li s - 10 11.853295 1 Li s 98 -11.725662 6 Li s - 15 6.076330 1 Li px 17 6.000800 1 Li pz - 103 5.935107 6 Li px 105 5.817104 6 Li pz - 104 -4.941176 6 Li py 16 4.513990 1 Li py + 14 44.086622 1 Li s 102 -44.071729 6 Li s + 10 11.805999 1 Li s 98 -11.673377 6 Li s + 15 5.844251 1 Li px 17 5.772262 1 Li pz + 103 5.712214 6 Li px 105 5.597409 6 Li pz + 104 -4.963767 6 Li py 16 4.532945 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.758033D-03 - MO Center= -2.3D-02, -1.6D+00, -3.5D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.400118D-03 + MO Center= -2.4D-02, -1.7D+00, -3.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.213782 6 Li s 73 -14.208259 5 Li s - 131 -14.230222 7 Li s 14 13.596061 1 Li s - 69 -4.604265 5 Li s 127 -4.606459 7 Li s - 98 3.143228 6 Li s 75 2.913836 5 Li py - 133 2.891798 7 Li py 100 2.664739 6 Li py + 102 14.928238 6 Li s 73 -13.987405 5 Li s + 131 -14.010292 7 Li s 14 13.444998 1 Li s + 69 -4.654599 5 Li s 127 -4.657160 7 Li s + 98 3.180206 6 Li s 75 2.874457 5 Li py + 133 2.852859 7 Li py 100 2.676476 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.631460D-03 - MO Center= 8.0D-03, 3.6D-01, 3.2D-03, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.307480D-03 + MO Center= 1.1D-02, 3.8D-01, 6.3D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.331901 6 Li s 10 2.295426 1 Li s - 33 -2.193532 2 H s 53 -2.187820 4 H s - 69 1.123486 5 Li s 127 1.126825 7 Li s - 15 -1.043792 1 Li px 103 1.045782 6 Li px - 17 -1.030732 1 Li pz 105 1.025917 6 Li pz + 98 2.344150 6 Li s 10 2.307795 1 Li s + 33 -2.243773 2 H s 53 -2.237995 4 H s + 69 1.188017 5 Li s 127 1.191218 7 Li s + 103 1.060080 6 Li px 15 -1.045308 1 Li px + 105 1.039769 6 Li pz 17 -1.032393 1 Li pz - Vector 43 Occ=0.000000D+00 E= 5.018179D-03 - MO Center= 7.8D-02, -2.2D-01, 7.4D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.253122D-03 + MO Center= 7.4D-02, -2.3D-01, 7.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.493065 5 Li s 131 -1.498927 7 Li s - 17 0.856511 1 Li pz 15 -0.850669 1 Li px - 101 0.824340 6 Li pz 99 -0.808616 6 Li px - 128 0.800526 7 Li px 72 -0.794263 5 Li pz - 76 0.725626 5 Li pz 132 -0.725978 7 Li px + 73 1.427534 5 Li s 131 -1.430972 7 Li s + 17 0.858621 1 Li pz 15 -0.853442 1 Li px + 101 0.823805 6 Li pz 99 -0.806930 6 Li px + 128 0.796448 7 Li px 72 -0.789587 5 Li pz + 105 -0.718905 6 Li pz 76 0.714333 5 Li pz - Vector 44 Occ=0.000000D+00 E= 6.234605D-03 - MO Center= -1.1D-01, 5.8D-01, -9.9D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 6.519407D-03 + MO Center= -1.1D-01, 5.7D-01, -9.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.697505 5 Li s 131 -16.694194 7 Li s - 33 -3.718174 2 H s 53 3.712883 4 H s - 134 3.110005 7 Li pz 74 -3.059277 5 Li px - 76 2.988992 5 Li pz 132 -2.947502 7 Li px - 127 2.233119 7 Li s 69 -2.207058 5 Li s + 73 16.748790 5 Li s 131 -16.746559 7 Li s + 33 -3.764357 2 H s 53 3.757027 4 H s + 134 3.113020 7 Li pz 74 -3.061895 5 Li px + 76 2.995001 5 Li pz 132 -2.953823 7 Li px + 127 2.167538 7 Li s 69 -2.136932 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.586723D-03 - MO Center= -9.1D-02, 8.9D-02, -7.7D-02, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.815799D-03 + MO Center= -9.0D-02, 1.1D-01, -7.6D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.019727 5 Li s 127 5.991656 7 Li s - 33 -3.306996 2 H s 53 -3.301223 4 H s - 14 -3.261319 1 Li s 102 -2.442562 6 Li s - 71 -2.223440 5 Li py 129 -2.217559 7 Li py - 73 1.874061 5 Li s 131 1.817431 7 Li s + 69 5.987933 5 Li s 127 5.957863 7 Li s + 33 -3.267837 2 H s 53 -3.266681 4 H s + 14 -3.110704 1 Li s 102 -2.366882 6 Li s + 71 -2.225157 5 Li py 129 -2.220112 7 Li py + 73 1.762765 5 Li s 131 1.727041 7 Li s - Vector 46 Occ=0.000000D+00 E= 9.167370D-03 - MO Center= 6.7D-02, -5.7D-01, 6.3D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 9.425240D-03 + MO Center= 7.0D-02, -5.7D-01, 6.6D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.604267 6 Li s 14 6.189716 1 Li s - 98 -4.748491 6 Li s 10 4.527104 1 Li s - 99 2.385364 6 Li px 101 2.343305 6 Li pz - 11 2.219548 1 Li px 13 2.199772 1 Li pz - 150 -1.983161 8 H s 43 1.855777 3 H s + 102 -6.282199 6 Li s 14 5.922351 1 Li s + 98 -4.758282 6 Li s 10 4.526551 1 Li s + 99 2.381082 6 Li px 101 2.338819 6 Li pz + 11 2.215789 1 Li px 13 2.196202 1 Li pz + 150 -1.987087 8 H s 43 1.860521 3 H s - Vector 47 Occ=0.000000D+00 E= 1.082688D-02 - MO Center= 3.7D-02, 6.2D-01, 2.9D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.108297D-02 + MO Center= 3.6D-02, 6.3D-01, 2.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.906941 7 Li s 73 13.750720 5 Li s - 75 -3.045410 5 Li py 133 3.048040 7 Li py - 130 2.145286 7 Li pz 17 2.089405 1 Li pz - 53 2.092009 4 H s 70 -2.089598 5 Li px - 72 2.089889 5 Li pz 128 -2.073058 7 Li px + 131 -13.562171 7 Li s 73 13.406700 5 Li s + 75 -3.037071 5 Li py 133 3.040581 7 Li py + 130 2.146826 7 Li pz 70 -2.091143 5 Li px + 72 2.091928 5 Li pz 17 2.074278 1 Li pz + 128 -2.074934 7 Li px 53 2.031688 4 H s - Vector 48 Occ=0.000000D+00 E= 1.687988D-02 - MO Center= 5.4D-03, 3.7D-01, -1.2D-02, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.724274D-02 + MO Center= 6.6D-03, 3.8D-01, -1.1D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.664154 1 Li s 102 14.211515 6 Li s - 73 -13.719969 5 Li s 131 -13.740972 7 Li s - 69 -4.517711 5 Li s 127 -4.501485 7 Li s - 43 4.037637 3 H s 150 3.726552 8 H s - 104 2.875949 6 Li py 16 2.835452 1 Li py + 14 14.767594 1 Li s 102 14.305124 6 Li s + 73 -13.814507 5 Li s 131 -13.842603 7 Li s + 69 -4.554190 5 Li s 127 -4.537249 7 Li s + 43 4.054485 3 H s 150 3.744453 8 H s + 104 2.893324 6 Li py 16 2.850142 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.289787D-02 - MO Center= -6.1D-03, -2.6D-01, -1.3D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.298173D-02 + MO Center= -6.0D-03, -2.5D-01, -1.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.075223 5 Li s 131 -19.015011 7 Li s - 69 -4.017524 5 Li s 127 4.003785 7 Li s - 53 -3.351511 4 H s 33 3.314093 2 H s - 134 3.012204 7 Li pz 74 -2.957860 5 Li px - 76 2.920959 5 Li pz 132 -2.881726 7 Li px + 73 19.260938 5 Li s 131 -19.199874 7 Li s + 69 -4.025061 5 Li s 127 4.012385 7 Li s + 53 -3.324422 4 H s 33 3.287027 2 H s + 134 3.044168 7 Li pz 74 -2.989438 5 Li px + 76 2.952540 5 Li pz 132 -2.912971 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.894372D-02 - MO Center= -1.0D-02, -1.1D-01, 5.2D-03, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.898341D-02 + MO Center= -9.8D-03, -1.2D-01, 5.6D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.414494 5 Li s 127 6.438942 7 Li s - 98 -4.699320 6 Li s 10 -4.560684 1 Li s - 33 3.644554 2 H s 53 3.633086 4 H s - 43 -3.169673 3 H s 150 -2.924280 8 H s - 100 -1.366109 6 Li py 72 1.346486 5 Li pz + 69 6.395103 5 Li s 127 6.419494 7 Li s + 98 -4.687348 6 Li s 10 -4.554626 1 Li s + 33 3.642549 2 H s 53 3.631127 4 H s + 43 -3.148553 3 H s 150 -2.902670 8 H s + 100 -1.360803 6 Li py 72 1.336032 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.482110D-02 - MO Center= -1.6D-03, -1.1D+00, -5.8D-03, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.489371D-02 + MO Center= -1.8D-03, -1.1D+00, -6.1D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -52.234111 6 Li s 14 51.889520 1 Li s - 10 -9.152457 1 Li s 98 9.121348 6 Li s - 15 7.487012 1 Li px 17 7.391687 1 Li pz - 103 7.423966 6 Li px 105 7.281087 6 Li pz - 104 -3.988826 6 Li py 16 3.431917 1 Li py + 102 -52.300383 6 Li s 14 51.953014 1 Li s + 10 -9.137715 1 Li s 98 9.103492 6 Li s + 15 7.492633 1 Li px 17 7.397391 1 Li pz + 103 7.429239 6 Li px 105 7.286427 6 Li pz + 104 -3.996147 6 Li py 16 3.438723 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.138030D-02 - MO Center= 1.0D-02, -9.8D-01, 4.2D-03, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.144950D-02 + MO Center= 1.1D-02, -9.8D-01, 5.1D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.293252 1 Li s 102 15.578798 6 Li s - 73 -15.497863 5 Li s 131 -15.519929 7 Li s - 69 9.850297 5 Li s 127 9.867612 7 Li s - 98 -8.340060 6 Li s 10 -8.167434 1 Li s - 150 -4.109663 8 H s 43 -3.603211 3 H s + 14 16.342430 1 Li s 102 15.658923 6 Li s + 73 -15.562372 5 Li s 131 -15.584227 7 Li s + 69 9.840357 5 Li s 127 9.858005 7 Li s + 98 -8.334493 6 Li s 10 -8.159793 1 Li s + 150 -4.109271 8 H s 43 -3.598999 3 H s - Vector 53 Occ=0.000000D+00 E= 4.287287D-02 - MO Center= -5.4D-03, 1.3D+00, -3.4D-02, r^2= 1.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.291327D-02 + MO Center= -6.0D-03, 1.3D+00, -3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.640248 3 H s 150 -5.916289 8 H s - 102 -5.485308 6 Li s 14 3.957013 1 Li s - 42 -2.160514 3 H s 149 2.108831 8 H s - 10 1.625894 1 Li s 70 1.476826 5 Li px - 130 1.442766 7 Li pz 103 1.354311 6 Li px + 43 6.646060 3 H s 150 -5.921354 8 H s + 102 -5.488841 6 Li s 14 3.953308 1 Li s + 42 -2.161194 3 H s 149 2.109313 8 H s + 10 1.609560 1 Li s 70 1.475491 5 Li px + 130 1.441682 7 Li pz 103 1.357598 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.423583D-02 - MO Center= -9.7D-02, -4.9D-01, -1.0D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.431594D-02 + MO Center= -1.0D-01, -4.8D-01, -1.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.036967 5 Li s 131 -7.045520 7 Li s - 69 -5.097169 5 Li s 127 5.059218 7 Li s - 71 2.278462 5 Li py 129 -2.266436 7 Li py - 75 -2.060289 5 Li py 133 2.056446 7 Li py - 17 1.610964 1 Li pz 15 -1.571891 1 Li px + 73 7.096594 5 Li s 131 -7.104268 7 Li s + 69 -5.095863 5 Li s 127 5.057282 7 Li s + 71 2.281242 5 Li py 129 -2.269157 7 Li py + 75 -2.082206 5 Li py 133 2.078219 7 Li py + 17 1.637817 1 Li pz 15 -1.598601 1 Li px - Vector 55 Occ=0.000000D+00 E= 4.454419D-02 - MO Center= 6.2D-02, -5.1D-02, 9.1D-02, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.463086D-02 + MO Center= 6.9D-02, -5.0D-02, 9.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.108232 6 Li pz 103 2.057477 6 Li px - 17 1.849294 1 Li pz 15 -1.839028 1 Li px - 101 1.748464 6 Li pz 99 -1.705770 6 Li px - 13 -1.542972 1 Li pz 11 1.533895 1 Li px - 132 1.518162 7 Li px 76 -1.485340 5 Li pz + 105 -2.130904 6 Li pz 103 2.080491 6 Li px + 17 1.851853 1 Li pz 15 -1.840636 1 Li px + 101 1.757132 6 Li pz 99 -1.714367 6 Li px + 13 -1.535920 1 Li pz 11 1.526893 1 Li px + 132 1.530221 7 Li px 76 -1.497516 5 Li pz - Vector 56 Occ=0.000000D+00 E= 5.338080D-02 - MO Center= -3.7D-02, -1.1D+00, -4.1D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 5.348502D-02 + MO Center= -3.7D-02, -1.1D+00, -4.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.599756 6 Li s 14 3.331901 1 Li s - 12 2.631024 1 Li py 100 -2.597179 6 Li py - 150 2.392401 8 H s 43 -2.325860 3 H s - 16 -2.075549 1 Li py 10 2.039120 1 Li s - 98 -1.945612 6 Li s 104 1.924008 6 Li py + 102 -3.693155 6 Li s 14 3.435402 1 Li s + 12 2.635228 1 Li py 100 -2.601046 6 Li py + 150 2.375259 8 H s 43 -2.307438 3 H s + 16 -2.091788 1 Li py 10 2.041196 1 Li s + 98 -1.948087 6 Li s 104 1.940903 6 Li py - Vector 57 Occ=0.000000D+00 E= 7.061729D-02 - MO Center= -1.3D-01, -5.1D-01, 1.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.067695D-02 + MO Center= -1.3D-01, -5.2D-01, 1.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.610505 5 Li s 131 -9.144456 7 Li s - 33 -4.734813 2 H s 127 2.583375 7 Li s - 53 2.374696 4 H s 74 -2.200952 5 Li px - 76 2.164682 5 Li pz 69 -2.030139 5 Li s - 134 1.842952 7 Li pz 132 -1.760866 7 Li px + 73 11.596379 5 Li s 131 -9.186098 7 Li s + 33 -4.710710 2 H s 127 2.570393 7 Li s + 53 2.409034 4 H s 74 -2.200149 5 Li px + 76 2.164245 5 Li pz 69 -2.037162 5 Li s + 134 1.850835 7 Li pz 132 -1.768173 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.085128D-02 - MO Center= 1.3D-01, 1.7D-02, -1.1D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.091569D-02 + MO Center= 1.3D-01, 2.4D-02, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.317458 7 Li s 53 -6.634925 4 H s - 14 -6.579291 1 Li s 102 -6.179442 6 Li s - 33 -5.205141 2 H s 73 4.172517 5 Li s - 98 2.996038 6 Li s 10 2.965819 1 Li s - 69 1.854398 5 Li s 52 1.601639 4 H s + 131 8.289175 7 Li s 14 -6.602600 1 Li s + 53 -6.623475 4 H s 102 -6.200982 6 Li s + 33 -5.228173 2 H s 73 4.245877 5 Li s + 98 3.009721 6 Li s 10 2.976229 1 Li s + 69 1.827489 5 Li s 52 1.595815 4 H s - Vector 59 Occ=0.000000D+00 E= 7.765585D-02 - MO Center= -7.8D-03, -5.2D-01, -6.9D-03, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.774402D-02 + MO Center= -7.7D-03, -5.2D-01, -6.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.706968 1 Li s 102 -18.705190 6 Li s - 10 10.105928 1 Li s 98 -9.980653 6 Li s - 11 3.411646 1 Li px 13 3.368384 1 Li pz - 99 3.378260 6 Li px 101 3.313493 6 Li pz - 15 2.412961 1 Li px 17 2.381176 1 Li pz + 14 18.723569 1 Li s 102 -18.726752 6 Li s + 10 10.114206 1 Li s 98 -9.987272 6 Li s + 11 3.416272 1 Li px 13 3.372797 1 Li pz + 99 3.382827 6 Li px 101 3.317852 6 Li pz + 15 2.411608 1 Li px 17 2.379653 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.893385D-02 + Vector 60 Occ=0.000000D+00 E= 8.899396D-02 MO Center= -9.4D-03, -4.3D-01, -7.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.434514 5 Li s 127 7.453547 7 Li s - 102 -4.737739 6 Li s 73 4.074929 5 Li s - 14 -4.035104 1 Li s 131 4.048536 7 Li s - 98 -3.174121 6 Li s 43 -2.804651 3 H s - 10 -2.703250 1 Li s 33 -2.465933 2 H s + 69 7.439359 5 Li s 127 7.458287 7 Li s + 102 -4.762583 6 Li s 73 4.094797 5 Li s + 14 -4.052008 1 Li s 131 4.069310 7 Li s + 98 -3.174792 6 Li s 43 -2.806207 3 H s + 10 -2.702365 1 Li s 33 -2.468055 2 H s - Vector 61 Occ=0.000000D+00 E= 1.387345D-01 + Vector 61 Occ=0.000000D+00 E= 1.387585D-01 MO Center= -3.8D-03, -4.4D-01, -8.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.967496 6 Li s 10 1.873877 1 Li s - 131 -1.662490 7 Li s 73 -1.651777 5 Li s - 102 1.648785 6 Li s 14 1.541957 1 Li s - 100 1.201965 6 Li py 12 1.137845 1 Li py - 94 -1.092925 6 Li s 6 -1.087325 1 Li s + 98 1.968678 6 Li s 10 1.874604 1 Li s + 131 -1.666040 7 Li s 73 -1.655026 5 Li s + 102 1.652393 6 Li s 14 1.545607 1 Li s + 100 1.203253 6 Li py 12 1.138933 1 Li py + 94 -1.093307 6 Li s 6 -1.087742 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.389047D-01 - MO Center= 7.8D-03, 4.6D-01, 8.1D-03, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.389057D-01 + MO Center= 7.9D-03, 4.6D-01, 8.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.803817 5 Li dxy 142 -0.796959 7 Li dxy - 145 -0.794391 7 Li dyz 87 0.782807 5 Li dyz - 88 0.282048 5 Li dzz 141 -0.277109 7 Li dxx - 83 -0.245950 5 Li dxx 146 0.242182 7 Li dzz - 116 0.231625 6 Li dyz 97 -0.224449 6 Li pz + 84 0.803750 5 Li dxy 142 -0.796888 7 Li dxy + 145 -0.794453 7 Li dyz 87 0.782852 5 Li dyz + 88 0.282111 5 Li dzz 141 -0.277112 7 Li dxx + 83 -0.245959 5 Li dxx 146 0.242244 7 Li dzz + 116 0.231704 6 Li dyz 97 -0.224540 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.559186D-01 - MO Center= -1.6D-04, 3.3D-01, -5.3D-03, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.559195D-01 + MO Center= -1.5D-04, 3.3D-01, -5.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.791230 4 H s 33 2.772856 2 H s - 131 1.185391 7 Li s 73 -1.178576 5 Li s - 69 0.779110 5 Li s 127 -0.778923 7 Li s - 85 -0.702964 5 Li dxz 143 0.695882 7 Li dxz - 144 -0.617166 7 Li dyy 86 0.613708 5 Li dyy + 53 -2.791030 4 H s 33 2.772653 2 H s + 131 1.187515 7 Li s 73 -1.180619 5 Li s + 69 0.779176 5 Li s 127 -0.778984 7 Li s + 85 -0.702957 5 Li dxz 143 0.695876 7 Li dxz + 144 -0.617197 7 Li dyy 86 0.613738 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.639734D-01 + Vector 64 Occ=0.000000D+00 E= 1.639763D-01 MO Center= -3.8D-02, -1.2D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.528230 5 Li dzz 141 0.528963 7 Li dxx - 28 -0.494096 1 Li dyz 25 0.485003 1 Li dxy - 83 0.485380 5 Li dxx 146 -0.485919 7 Li dzz - 116 0.435861 6 Li dyz 113 -0.429880 6 Li dxy - 9 0.422624 1 Li pz 97 -0.422012 6 Li pz + 88 -0.528199 5 Li dzz 141 0.528931 7 Li dxx + 28 -0.494112 1 Li dyz 25 0.485017 1 Li dxy + 83 0.485361 5 Li dxx 146 -0.485900 7 Li dzz + 116 0.435879 6 Li dyz 113 -0.429902 6 Li dxy + 9 0.422701 1 Li pz 97 -0.422105 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.713102D-01 + Vector 65 Occ=0.000000D+00 E= 1.713123D-01 MO Center= -2.5D-02, -3.8D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.143652 1 Li s 102 -3.148881 6 Li s - 150 -1.836390 8 H s 43 1.742164 3 H s - 149 -1.403728 8 H s 42 1.381515 3 H s - 27 -0.756071 1 Li dyy 115 0.718014 6 Li dyy - 84 0.557730 5 Li dxy 145 0.553550 7 Li dyz + 14 3.145064 1 Li s 102 -3.150500 6 Li s + 150 -1.836337 8 H s 43 1.742080 3 H s + 149 -1.403740 8 H s 42 1.381526 3 H s + 27 -0.756091 1 Li dyy 115 0.718038 6 Li dyy + 84 0.557689 5 Li dxy 145 0.553498 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.737265D-01 - MO Center= 3.7D-02, 3.9D-03, 3.4D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.737331D-01 + MO Center= 3.7D-02, 3.8D-03, 3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.655266 2 H s 53 -1.649918 4 H s - 127 -0.658071 7 Li s 69 0.654498 5 Li s - 145 0.625034 7 Li dyz 84 -0.607303 5 Li dxy - 142 -0.567652 7 Li dxy 87 0.564010 5 Li dyz - 86 -0.556127 5 Li dyy 144 0.548348 7 Li dyy + 33 1.655290 2 H s 53 -1.649951 4 H s + 127 -0.657541 7 Li s 69 0.654002 5 Li s + 145 0.625158 7 Li dyz 84 -0.607420 5 Li dxy + 142 -0.567771 7 Li dxy 87 0.564140 5 Li dyz + 86 -0.556013 5 Li dyy 144 0.548231 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.931083D-01 + Vector 67 Occ=0.000000D+00 E= 1.931125D-01 MO Center= -1.6D-02, -2.2D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.224047 5 Li s 127 3.231304 7 Li s - 43 -1.825573 3 H s 150 -1.653783 8 H s - 10 -1.317857 1 Li s 98 -1.258862 6 Li s - 114 0.976436 6 Li dxz 26 0.968306 1 Li dxz - 126 -0.707281 7 Li pz 66 -0.694161 5 Li px + 69 3.225391 5 Li s 127 3.232632 7 Li s + 43 -1.826169 3 H s 150 -1.654348 8 H s + 10 -1.318994 1 Li s 98 -1.259918 6 Li s + 114 0.976441 6 Li dxz 26 0.968294 1 Li dxz + 126 -0.707257 7 Li pz 66 -0.694138 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.112800D-01 - MO Center= 2.2D-01, -6.2D-02, -1.8D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.112902D-01 + MO Center= 2.2D-01, -1.1D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.959050 5 Li s 98 -3.156757 6 Li s - 10 -3.049413 1 Li s 32 2.492840 2 H s - 53 2.235465 4 H s 131 -1.811814 7 Li s - 52 1.606733 4 H s 70 -1.319939 5 Li px - 72 1.314814 5 Li pz 85 -1.248072 5 Li dxz + 69 3.953258 5 Li s 98 -3.268004 6 Li s + 10 -3.156472 1 Li s 32 2.548692 2 H s + 53 2.219918 4 H s 131 -1.824890 7 Li s + 52 1.696475 4 H s 70 -1.300639 5 Li px + 72 1.294314 5 Li pz 85 -1.219587 5 Li dxz - Vector 69 Occ=0.000000D+00 E= 2.114264D-01 - MO Center= -1.8D-01, -2.6D-02, 2.3D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.114372D-01 + MO Center= -1.8D-01, 2.6D-02, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.946578 7 Li s 98 -3.070615 6 Li s - 10 -2.962611 1 Li s 52 2.455781 4 H s - 33 2.248002 2 H s 73 -1.806652 5 Li s - 32 1.555526 2 H s 130 -1.356263 7 Li pz - 128 1.309639 7 Li px 143 -1.265382 7 Li dxz + 127 3.943104 7 Li s 98 -2.952486 6 Li s + 10 -2.848204 1 Li s 52 2.395122 4 H s + 33 2.258693 2 H s 73 -1.791312 5 Li s + 32 1.462955 2 H s 130 -1.373135 7 Li pz + 128 1.327237 7 Li px 143 -1.290714 7 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.159628D-01 + Vector 70 Occ=0.000000D+00 E= 2.159684D-01 MO Center= -1.9D-02, -3.7D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.707169 1 Li s 102 -4.577778 6 Li s - 10 -1.889072 1 Li s 98 1.672630 6 Li s - 7 -1.542952 1 Li px 9 -1.521592 1 Li pz - 95 -1.485591 6 Li px 97 -1.458214 6 Li pz - 150 -1.076450 8 H s 43 1.067943 3 H s + 14 4.709416 1 Li s 102 -4.579620 6 Li s + 10 -1.889331 1 Li s 98 1.672309 6 Li s + 7 -1.542769 1 Li px 9 -1.521409 1 Li pz + 95 -1.485331 6 Li px 97 -1.457958 6 Li pz + 150 -1.076519 8 H s 43 1.068066 3 H s - Vector 71 Occ=0.000000D+00 E= 2.241060D-01 + Vector 71 Occ=0.000000D+00 E= 2.241190D-01 MO Center= -1.4D-02, -1.6D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.927371 5 Li s 127 -2.935001 7 Li s - 53 2.762836 4 H s 33 2.736283 2 H s - 32 1.177750 2 H s 52 1.179901 4 H s - 26 0.977154 1 Li dxz 114 0.968504 6 Li dxz - 71 0.868254 5 Li py 129 0.861817 7 Li py + 69 -2.928718 5 Li s 127 -2.936324 7 Li s + 53 2.762564 4 H s 33 2.736022 2 H s + 32 1.176961 2 H s 52 1.179118 4 H s + 26 0.977192 1 Li dxz 114 0.968533 6 Li dxz + 71 0.868818 5 Li py 129 0.862378 7 Li py - Vector 72 Occ=0.000000D+00 E= 2.245805D-01 - MO Center= -1.4D-02, -9.8D-01, -2.0D-02, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.245876D-01 + MO Center= -1.4D-02, -9.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.904073 6 Li dxx 117 -0.907452 6 Li dzz - 24 0.894529 1 Li dxx 29 -0.898590 1 Li dzz - 28 0.350042 1 Li dyz 25 -0.329837 1 Li dxy - 141 0.317890 7 Li dxx 83 0.313207 5 Li dxx - 88 -0.310468 5 Li dzz 146 -0.304380 7 Li dzz + 112 0.904012 6 Li dxx 117 -0.907495 6 Li dzz + 24 0.894465 1 Li dxx 29 -0.898620 1 Li dzz + 28 0.350084 1 Li dyz 25 -0.329785 1 Li dxy + 141 0.318039 7 Li dxx 83 0.313359 5 Li dxx + 88 -0.310418 5 Li dzz 146 -0.304331 7 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.465655D-01 + Vector 73 Occ=0.000000D+00 E= 2.465719D-01 MO Center= -2.5D-02, -2.2D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.348452 6 Li s 14 3.087280 1 Li s - 10 2.224785 1 Li s 98 -2.016268 6 Li s - 149 1.812119 8 H s 42 -1.735132 3 H s - 43 -1.067458 3 H s 95 -1.045502 6 Li px - 150 1.045657 8 H s 97 -1.028180 6 Li pz + 102 -3.349842 6 Li s 14 3.088309 1 Li s + 10 2.225400 1 Li s 98 -2.017005 6 Li s + 149 1.812218 8 H s 42 -1.735264 3 H s + 43 -1.067357 3 H s 95 -1.045541 6 Li px + 150 1.045590 8 H s 97 -1.028219 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.819634D-01 + Vector 74 Occ=0.000000D+00 E= 2.819765D-01 MO Center= 6.8D-03, 5.9D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.860124 2 H s 53 1.863537 4 H s - 69 -1.685439 5 Li s 127 -1.692509 7 Li s - 42 1.577440 3 H s 149 1.388358 8 H s - 65 -1.344084 5 Li s 123 -1.341423 7 Li s - 85 1.330652 5 Li dxz 143 1.326904 7 Li dxz + 33 1.860233 2 H s 53 1.863612 4 H s + 69 -1.685901 5 Li s 127 -1.693016 7 Li s + 42 1.576845 3 H s 149 1.387803 8 H s + 65 -1.341963 5 Li s 123 -1.339325 7 Li s + 85 1.330589 5 Li dxz 143 1.326830 7 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.869533D-01 + Vector 75 Occ=0.000000D+00 E= 2.869717D-01 MO Center= 2.3D-02, 2.1D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.262258 5 Li s 14 3.242665 1 Li s - 131 -3.157533 7 Li s 102 2.874200 6 Li s - 52 -2.476204 4 H s 32 -2.412148 2 H s - 43 1.810701 3 H s 150 1.766104 8 H s - 65 1.678704 5 Li s 123 1.637652 7 Li s + 73 -3.271090 5 Li s 14 3.251388 1 Li s + 131 -3.165730 7 Li s 102 2.882254 6 Li s + 52 -2.476428 4 H s 32 -2.411952 2 H s + 43 1.810757 3 H s 150 1.766076 8 H s + 65 1.679328 5 Li s 123 1.638055 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.895484D-01 + Vector 76 Occ=0.000000D+00 E= 2.895538D-01 MO Center= -4.8D-02, -6.7D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.087305 7 Li s 73 3.968984 5 Li s - 69 -3.264612 5 Li s 127 3.272811 7 Li s - 32 -2.981505 2 H s 52 2.915789 4 H s - 125 -1.768465 7 Li py 67 1.725966 5 Li py - 123 1.677788 7 Li s 65 -1.623299 5 Li s + 131 -4.091929 7 Li s 73 3.972895 5 Li s + 69 -3.264734 5 Li s 127 3.272903 7 Li s + 32 -2.981763 2 H s 52 2.915696 4 H s + 125 -1.768515 7 Li py 67 1.725803 5 Li py + 123 1.677386 7 Li s 65 -1.622673 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.141208D-01 - MO Center= -1.2D-03, -5.9D-01, -5.3D-02, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.141266D-01 + MO Center= -1.4D-03, -5.9D-01, -5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.428430 4 H s 32 4.404069 2 H s - 73 -2.052673 5 Li s 131 1.975848 7 Li s - 9 -1.303948 1 Li pz 7 1.280484 1 Li px - 97 -1.286427 6 Li pz 29 -1.255661 1 Li dzz - 95 1.256738 6 Li px 24 1.238047 1 Li dxx + 52 -4.428963 4 H s 32 4.404515 2 H s + 73 -2.049909 5 Li s 131 1.973195 7 Li s + 9 -1.304365 1 Li pz 7 1.280905 1 Li px + 97 -1.286867 6 Li pz 29 -1.255903 1 Li dzz + 95 1.257108 6 Li px 24 1.238384 1 Li dxx - Vector 78 Occ=0.000000D+00 E= 3.161243D-01 - MO Center= 1.5D-02, -2.5D-01, -1.3D-02, r^2= 1.1D+01 + Vector 78 Occ=0.000000D+00 E= 3.161302D-01 + MO Center= 1.4D-02, -2.5D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.916883 1 Li s 102 -10.852674 6 Li s - 98 6.617108 6 Li s 10 -6.461655 1 Li s - 7 -2.571660 1 Li px 9 -2.520769 1 Li pz - 95 -2.525571 6 Li px 97 -2.485474 6 Li pz - 94 2.366969 6 Li s 6 -2.331988 1 Li s + 14 10.909764 1 Li s 102 -10.846699 6 Li s + 98 6.615722 6 Li s 10 -6.460671 1 Li s + 7 -2.570331 1 Li px 9 -2.519444 1 Li pz + 95 -2.524350 6 Li px 97 -2.484258 6 Li pz + 94 2.366088 6 Li s 6 -2.331452 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.185899D-01 + Vector 79 Occ=0.000000D+00 E= 3.186164D-01 MO Center= -1.2D-02, 1.0D+00, 3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.476509 6 Li s 131 -2.275710 7 Li s - 73 -2.222805 5 Li s 14 1.576513 1 Li s - 149 -1.578136 8 H s 42 -1.526536 3 H s - 43 1.255452 3 H s 150 1.207942 8 H s - 123 1.175237 7 Li s 65 1.144308 5 Li s + 102 2.480673 6 Li s 131 -2.284496 7 Li s + 73 -2.232114 5 Li s 14 1.589862 1 Li s + 149 -1.579205 8 H s 42 -1.527608 3 H s + 43 1.257455 3 H s 150 1.210039 8 H s + 123 1.176179 7 Li s 65 1.145550 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.207264D-01 + Vector 80 Occ=0.000000D+00 E= 3.207329D-01 MO Center= 1.3D-02, -6.0D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.198402 6 Li dxy 116 -1.189155 6 Li dyz - 28 1.121559 1 Li dyz 25 -1.082014 1 Li dxy - 142 -0.905736 7 Li dxy 87 0.886672 5 Li dyz - 84 0.822568 5 Li dxy 145 -0.808594 7 Li dyz - 99 0.603367 6 Li px 101 -0.599275 6 Li pz + 113 1.198479 6 Li dxy 116 -1.189214 6 Li dyz + 28 1.121597 1 Li dyz 25 -1.082039 1 Li dxy + 142 -0.905805 7 Li dxy 87 0.886714 5 Li dyz + 84 0.822593 5 Li dxy 145 -0.808611 7 Li dyz + 99 0.603581 6 Li px 101 -0.599473 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.300041D-01 + Vector 81 Occ=0.000000D+00 E= 3.300304D-01 MO Center= -1.8D-02, -6.3D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.305973 1 Li s 102 -21.252369 6 Li s - 15 3.032860 1 Li px 17 2.986727 1 Li pz - 7 -2.967865 1 Li px 103 2.978616 6 Li px - 95 -2.954576 6 Li px 9 -2.913323 1 Li pz - 97 -2.914141 6 Li pz 105 2.927701 6 Li pz + 14 21.317397 1 Li s 102 -21.264060 6 Li s + 15 3.034202 1 Li px 17 2.988064 1 Li pz + 7 -2.968937 1 Li px 103 2.979920 6 Li px + 95 -2.955649 6 Li px 9 -2.914409 1 Li pz + 97 -2.915188 6 Li pz 105 2.928969 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.345045D-01 + Vector 82 Occ=0.000000D+00 E= 3.345317D-01 MO Center= 9.8D-03, 1.4D+00, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.025367 5 Li s 131 -7.040634 7 Li s - 65 -2.735440 5 Li s 123 2.730609 7 Li s - 69 -2.094249 5 Li s 127 2.084327 7 Li s - 86 1.471820 5 Li dyy 144 -1.469056 7 Li dyy - 88 1.254020 5 Li dzz 141 -1.249761 7 Li dxx + 73 7.033671 5 Li s 131 -7.049044 7 Li s + 65 -2.736322 5 Li s 123 2.731531 7 Li s + 69 -2.094968 5 Li s 127 2.085009 7 Li s + 86 1.471657 5 Li dyy 144 -1.468911 7 Li dyy + 88 1.254564 5 Li dzz 141 -1.250328 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.506055D-01 + Vector 83 Occ=0.000000D+00 E= 3.506346D-01 MO Center= 1.9D-02, 9.7D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.890580 5 Li s 127 2.893064 7 Li s - 42 2.499410 3 H s 149 2.462483 8 H s - 94 2.179440 6 Li s 43 -2.146459 3 H s - 6 2.114231 1 Li s 150 -2.109609 8 H s - 65 1.989705 5 Li s 123 1.994766 7 Li s + 69 2.893333 5 Li s 127 2.895803 7 Li s + 42 2.499469 3 H s 149 2.462611 8 H s + 94 2.179441 6 Li s 43 -2.148119 3 H s + 6 2.114108 1 Li s 150 -2.111160 8 H s + 65 1.989965 5 Li s 123 1.995018 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.709859D-01 - MO Center= -6.4D-02, -7.8D-01, -6.9D-02, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.710093D-01 + MO Center= -6.5D-02, -7.8D-01, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.957727 1 Li s 102 6.811185 6 Li s - 73 -6.562844 5 Li s 131 -6.559079 7 Li s - 98 -3.006959 6 Li s 10 -2.934140 1 Li s - 6 -2.518613 1 Li s 94 -2.484187 6 Li s - 69 2.383701 5 Li s 127 2.381498 7 Li s + 14 6.968127 1 Li s 102 6.813713 6 Li s + 73 -6.569253 5 Li s 131 -6.565452 7 Li s + 98 -3.007819 6 Li s 10 -2.933650 1 Li s + 6 -2.518697 1 Li s 94 -2.484318 6 Li s + 69 2.383598 5 Li s 127 2.381392 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.721132D-01 - MO Center= 4.7D-02, -1.1D+00, 3.4D-02, r^2= 9.5D+00 + Vector 85 Occ=0.000000D+00 E= 3.721279D-01 + MO Center= 4.8D-02, -1.0D+00, 3.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.725744 6 Li s 14 7.267209 1 Li s - 10 1.237385 1 Li s 104 -1.148830 6 Li py - 114 -1.063898 6 Li dxz 26 1.041293 1 Li dxz - 98 -1.032153 6 Li s 16 1.007149 1 Li py - 99 0.995979 6 Li px 11 0.981650 1 Li px + 102 -7.737258 6 Li s 14 7.269731 1 Li s + 10 1.238733 1 Li s 104 -1.151534 6 Li py + 114 -1.063498 6 Li dxz 26 1.040642 1 Li dxz + 98 -1.030121 6 Li s 16 1.007992 1 Li py + 99 0.996527 6 Li px 11 0.982121 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.742538D-01 - MO Center= 6.0D-04, 2.5D-01, -1.3D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.742718D-01 + MO Center= 5.7D-04, 2.5D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.848699 5 Li s 131 -5.852527 7 Li s - 32 2.058279 2 H s 52 -2.065286 4 H s - 75 -1.134560 5 Li py 133 1.126108 7 Li py - 86 1.044919 5 Li dyy 67 -1.038398 5 Li py - 125 1.039212 7 Li py 144 -1.034458 7 Li dyy + 73 5.850773 5 Li s 131 -5.854539 7 Li s + 32 2.058123 2 H s 52 -2.065142 4 H s + 75 -1.135760 5 Li py 133 1.127304 7 Li py + 86 1.044818 5 Li dyy 67 -1.038538 5 Li py + 125 1.039367 7 Li py 144 -1.034366 7 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.846792D-01 - MO Center= 4.2D-02, 9.0D-01, -7.6D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.846904D-01 + MO Center= 4.2D-02, 9.0D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.014352 5 Li px 68 0.992901 5 Li pz - 124 -0.985517 7 Li px 126 -0.974450 7 Li pz - 70 -0.658953 5 Li px 62 -0.654134 5 Li px - 72 -0.643462 5 Li pz 128 0.637556 7 Li px - 130 0.636345 7 Li pz 64 -0.631056 5 Li pz + 66 1.014424 5 Li px 68 0.992929 5 Li pz + 124 -0.985620 7 Li px 126 -0.974583 7 Li pz + 70 -0.659141 5 Li px 62 -0.654133 5 Li px + 72 -0.643617 5 Li pz 128 0.637754 7 Li px + 130 0.636564 7 Li pz 64 -0.631027 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.876084D-01 + Vector 88 Occ=0.000000D+00 E= 3.876290D-01 MO Center= -3.8D-02, -1.0D+00, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.018785 6 Li s 102 -3.000355 6 Li s - 14 2.968417 1 Li s 10 2.864189 1 Li s - 94 -2.501869 6 Li s 6 2.475970 1 Li s - 112 1.667193 6 Li dxx 117 1.669611 6 Li dzz - 24 -1.634706 1 Li dxx 29 -1.635529 1 Li dzz + 98 -3.020361 6 Li s 102 -3.005917 6 Li s + 14 2.973277 1 Li s 10 2.865800 1 Li s + 94 -2.501053 6 Li s 6 2.475237 1 Li s + 112 1.667030 6 Li dxx 117 1.669448 6 Li dzz + 24 -1.634584 1 Li dxx 29 -1.635405 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.935004D-01 + Vector 89 Occ=0.000000D+00 E= 3.935083D-01 MO Center= -3.0D-02, 1.5D-01, -4.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.714256 5 Li s 127 5.728098 7 Li s - 10 -2.998602 1 Li s 98 -2.837073 6 Li s - 43 -2.719435 3 H s 150 -2.553262 8 H s - 123 2.053668 7 Li s 32 2.037523 2 H s - 52 2.036301 4 H s 65 2.041612 5 Li s + 69 5.714317 5 Li s 127 5.728141 7 Li s + 10 -2.998860 1 Li s 98 -2.837139 6 Li s + 43 -2.718948 3 H s 150 -2.552807 8 H s + 123 2.053461 7 Li s 32 2.037451 2 H s + 52 2.036216 4 H s 65 2.041419 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.039957D-01 + Vector 90 Occ=0.000000D+00 E= 4.040078D-01 MO Center= -1.6D-02, -8.5D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.940147 2 H s 52 -2.931031 4 H s - 73 2.473111 5 Li s 131 -2.484656 7 Li s - 33 -1.853312 2 H s 53 1.835614 4 H s - 9 -1.801049 1 Li pz 97 -1.787722 6 Li pz - 7 1.772039 1 Li px 95 1.759191 6 Li px + 32 2.940282 2 H s 52 -2.931184 4 H s + 73 2.473380 5 Li s 131 -2.484998 7 Li s + 33 -1.853607 2 H s 53 1.835920 4 H s + 9 -1.801160 1 Li pz 97 -1.787815 6 Li pz + 7 1.772151 1 Li px 95 1.759273 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.176346D-01 + Vector 91 Occ=0.000000D+00 E= 4.176502D-01 MO Center= 4.4D-02, -1.0D+00, 4.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.126751 6 Li s 73 -2.848579 5 Li s - 131 -2.837551 7 Li s 14 2.643872 1 Li s - 69 1.380611 5 Li s 127 1.378839 7 Li s - 96 -1.371255 6 Li py 8 -1.224591 1 Li py - 98 -1.191557 6 Li s 10 -1.120302 1 Li s + 102 3.129400 6 Li s 73 -2.850821 5 Li s + 131 -2.839796 7 Li s 14 2.645767 1 Li s + 69 1.378345 5 Li s 96 -1.371517 6 Li py + 127 1.376567 7 Li s 8 -1.224859 1 Li py + 98 -1.190417 6 Li s 10 -1.119072 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.314011D-01 + Vector 92 Occ=0.000000D+00 E= 4.314082D-01 MO Center= -7.3D-02, -5.7D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.929936 1 Li s 102 -3.762013 6 Li s - 114 -2.348328 6 Li dxz 26 2.326940 1 Li dxz - 95 1.951850 6 Li px 7 1.928170 1 Li px - 97 1.935433 6 Li pz 9 1.882089 1 Li pz - 8 -1.813971 1 Li py 96 1.544168 6 Li py + 14 3.932784 1 Li s 102 -3.764624 6 Li s + 114 -2.348253 6 Li dxz 26 2.326865 1 Li dxz + 95 1.951949 6 Li px 7 1.928263 1 Li px + 97 1.935526 6 Li pz 9 1.882199 1 Li pz + 8 -1.814014 1 Li py 96 1.544212 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.518095D-01 + Vector 93 Occ=0.000000D+00 E= 4.518135D-01 MO Center= 1.2D-02, -9.1D-01, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.609342 4 H s 33 4.499814 2 H s - 52 -3.748478 4 H s 32 -3.653103 2 H s - 14 1.857305 1 Li s 10 -1.692143 1 Li s - 102 1.692094 6 Li s 131 -1.674981 7 Li s - 98 -1.657599 6 Li s 73 -1.607512 5 Li s + 53 4.609736 4 H s 33 4.500198 2 H s + 52 -3.748657 4 H s 32 -3.653284 2 H s + 14 1.857943 1 Li s 10 -1.692393 1 Li s + 102 1.693026 6 Li s 131 -1.675699 7 Li s + 98 -1.657791 6 Li s 73 -1.608290 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.560914D-01 + Vector 94 Occ=0.000000D+00 E= 4.560962D-01 MO Center= -1.5D-01, -1.0D+00, -1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.984348 1 Li pz 7 1.960742 1 Li px - 97 1.755707 6 Li pz 95 -1.727446 6 Li px - 25 1.090078 1 Li dxy 28 -1.093407 1 Li dyz - 66 1.003723 5 Li px 126 -0.987585 7 Li pz - 84 -0.896336 5 Li dxy 116 0.889676 6 Li dyz + 9 -1.984880 1 Li pz 7 1.961296 1 Li px + 97 1.754913 6 Li pz 95 -1.726664 6 Li px + 25 1.090703 1 Li dxy 28 -1.094029 1 Li dyz + 66 1.004312 5 Li px 126 -0.988179 7 Li pz + 84 -0.896646 5 Li dxy 116 0.888771 6 Li dyz - Vector 95 Occ=0.000000D+00 E= 4.568942D-01 + Vector 95 Occ=0.000000D+00 E= 4.568962D-01 MO Center= 8.4D-02, -1.1D+00, 1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.081842 2 H s 53 -2.926405 4 H s - 32 -2.326630 2 H s 52 2.198569 4 H s - 73 -1.640420 5 Li s 131 1.603797 7 Li s - 67 1.566491 5 Li py 125 -1.535531 7 Li py - 65 1.470341 5 Li s 123 -1.456747 7 Li s + 33 3.081629 2 H s 53 -2.926180 4 H s + 32 -2.326465 2 H s 52 2.198395 4 H s + 73 -1.641135 5 Li s 131 1.604507 7 Li s + 67 1.566542 5 Li py 125 -1.535594 7 Li py + 65 1.470187 5 Li s 123 -1.456597 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.744810D-01 + Vector 96 Occ=0.000000D+00 E= 4.744817D-01 MO Center= 3.5D-02, 1.6D+00, 4.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.129234 6 Li s 14 5.895302 1 Li s - 42 4.475460 3 H s 43 -4.465666 3 H s - 149 -4.406716 8 H s 150 4.320986 8 H s - 7 -1.841163 1 Li px 95 -1.838679 6 Li px - 9 -1.823187 1 Li pz 97 -1.796741 6 Li pz + 102 -6.132710 6 Li s 14 5.898178 1 Li s + 42 4.475532 3 H s 43 -4.465782 3 H s + 149 -4.406767 8 H s 150 4.321036 8 H s + 7 -1.841235 1 Li px 95 -1.838756 6 Li px + 9 -1.823257 1 Li pz 97 -1.796813 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.993870D-01 + Vector 97 Occ=0.000000D+00 E= 4.993902D-01 MO Center= 6.0D-03, 7.0D-01, 8.8D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.143798 5 Li s 123 2.131058 7 Li s - 69 -1.638750 5 Li s 127 -1.642354 7 Li s - 86 -1.589063 5 Li dyy 144 -1.578006 7 Li dyy - 32 1.315206 2 H s 52 1.307511 4 H s - 43 1.269253 3 H s 88 -1.219355 5 Li dzz + 65 2.143720 5 Li s 123 2.130984 7 Li s + 69 -1.638527 5 Li s 127 -1.642132 7 Li s + 86 -1.589063 5 Li dyy 144 -1.578005 7 Li dyy + 32 1.315286 2 H s 52 1.307607 4 H s + 43 1.269170 3 H s 88 -1.219351 5 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.486869D-01 + Vector 98 Occ=0.000000D+00 E= 5.486954D-01 MO Center= 2.3D-02, 5.0D-02, 2.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.725068 1 Li s 102 -7.759498 6 Li s - 7 -3.438522 1 Li px 95 -3.434711 6 Li px - 9 -3.392386 1 Li pz 97 -3.369376 6 Li pz - 112 2.671081 6 Li dxx 24 -2.641437 1 Li dxx - 117 2.632949 6 Li dzz 29 -2.610591 1 Li dzz + 14 7.728530 1 Li s 102 -7.763024 6 Li s + 7 -3.438901 1 Li px 95 -3.435085 6 Li px + 9 -3.392754 1 Li pz 97 -3.369741 6 Li pz + 112 2.671149 6 Li dxx 24 -2.641512 1 Li dxx + 117 2.633016 6 Li dzz 29 -2.610663 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.966153D-01 + MO Center= 3.4D-03, 4.5D-01, 6.1D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.567229 5 Li s 131 -3.582707 7 Li s + 65 2.818981 5 Li s 123 -2.815277 7 Li s + 86 -2.062555 5 Li dyy 144 2.054548 7 Li dyy + 67 1.874428 5 Li py 125 -1.865288 7 Li py + 146 1.666363 7 Li dzz 83 -1.649845 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.741635D-01 + MO Center= 2.7D-02, 9.8D-01, 2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.350372 4 H s 32 2.333998 2 H s + 73 1.407872 5 Li s 131 -1.360827 7 Li s + 65 1.257243 5 Li s 123 -1.244722 7 Li s + 33 -1.227040 2 H s 53 1.218313 4 H s + 85 0.960284 5 Li dxz 88 -0.959620 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.828754D-01 + MO Center= -1.8D-02, -1.5D-01, -1.6D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.367329 1 Li s 131 -4.103769 7 Li s + 73 -4.075304 5 Li s 102 3.921493 6 Li s + 6 3.560868 1 Li s 94 3.493087 6 Li s + 96 -2.807607 6 Li py 126 -2.801433 7 Li pz + 8 -2.762398 1 Li py 66 -2.738945 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.349396D-01 + MO Center= 3.4D-02, 5.2D-01, -2.0D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.138196 3 H s 149 2.020002 8 H s + 126 1.798434 7 Li pz 66 1.774548 5 Li px + 68 -1.770354 5 Li pz 94 1.774760 6 Li s + 65 1.747227 5 Li s 124 -1.738640 7 Li px + 123 1.648571 7 Li s 6 1.639787 1 Li s + + Vector 103 Occ=0.000000D+00 E= 7.456371D-01 + MO Center= -3.8D-02, -8.2D-01, -1.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.055823 4 H s 32 1.969031 2 H s + 123 1.575795 7 Li s 65 -1.456942 5 Li s + 29 -0.755532 1 Li dzz 112 -0.754487 6 Li dxx + 24 0.732666 1 Li dxx 117 0.723706 6 Li dzz + 97 -0.700075 6 Li pz 7 0.693884 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.826114D-01 + MO Center= -4.6D-02, -8.7D-01, 2.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.774484 1 Li s 102 -2.674041 6 Li s + 94 2.296146 6 Li s 6 -2.210082 1 Li s + 98 -1.542647 6 Li s 10 1.448890 1 Li s + 43 -1.199026 3 H s 150 1.202936 8 H s + 9 -1.113916 1 Li pz 7 -1.089460 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.886059D-01 + MO Center= 1.1D-02, -1.1D+00, -6.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.008173 6 Li pz 7 0.984497 1 Li px + 9 -0.961338 1 Li pz 95 -0.956476 6 Li px + 24 0.950479 1 Li dxx 29 -0.951866 1 Li dzz + 112 0.940291 6 Li dxx 117 -0.934251 6 Li dzz + 57 0.662363 4 H px 59 0.651677 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.199509D-01 + MO Center= 1.8D-02, 9.3D-01, 2.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.213933 1 Li s 131 -1.191761 7 Li s + 73 -1.185690 5 Li s 102 1.182997 6 Li s + 6 1.117705 1 Li s 67 -1.087950 5 Li py + 126 -1.087620 7 Li pz 125 -1.080463 7 Li py + 8 -1.073794 1 Li py 66 -1.064852 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.590006D-01 + MO Center= 3.2D-02, -2.7D-01, -5.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.462878 5 Li s 123 1.381626 7 Li s + 6 -1.079645 1 Li s 94 -1.045873 6 Li s + 73 -0.883765 5 Li s 14 0.859473 1 Li s + 67 -0.835113 5 Li py 149 -0.776840 8 H s + 131 -0.771278 7 Li s 42 -0.764219 3 H s + + Vector 108 Occ=0.000000D+00 E= 8.613157D-01 + MO Center= -7.9D-02, 1.3D+00, -4.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.246612 2 H s 52 -1.247760 4 H s + 49 0.873317 3 H pz 47 -0.847973 3 H px + 156 -0.692188 8 H pz 154 0.667740 8 H px + 126 0.640768 7 Li pz 66 -0.605931 5 Li px + 131 0.575777 7 Li s 123 -0.554942 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.656708D-01 + MO Center= 7.7D-02, 7.7D-02, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.640224 2 H s 52 -2.643069 4 H s + 131 1.336479 7 Li s 73 -1.290773 5 Li s + 125 1.137749 7 Li py 67 -1.103635 5 Li py + 123 -1.065304 7 Li s 65 0.974517 5 Li s + 124 -0.937655 7 Li px 68 0.920266 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.457816D-01 + MO Center= -2.4D-02, 8.3D-01, -2.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.114048 6 Li s 14 6.916301 1 Li s + 7 -2.040963 1 Li px 9 -2.015257 1 Li pz + 95 -1.921679 6 Li px 97 -1.884341 6 Li pz + 42 1.558149 3 H s 149 -1.167265 8 H s + 96 1.141671 6 Li py 26 -1.135042 1 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.595198D-01 + MO Center= 6.1D-02, -2.3D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.704463 2 H s 52 2.713362 4 H s + 149 1.546809 8 H s 123 -1.529974 7 Li s + 65 -1.517790 5 Li s 42 1.251720 3 H s + 14 -1.084521 1 Li s 95 0.830993 6 Li px + 97 0.815699 6 Li pz 102 0.815528 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.111644D+00 + MO Center= 2.5D-02, 9.1D-01, 1.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.184652 3 H s 148 -2.170396 8 H s + 14 1.518748 1 Li s 94 -1.525208 6 Li s + 6 1.484604 1 Li s 102 -1.446348 6 Li s + 154 1.027233 8 H px 47 1.019378 3 H px + 49 1.006609 3 H pz 156 1.009159 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.118548D+00 + MO Center= -8.1D-04, 5.2D-01, 1.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.897474 7 Li dxy 78 0.890895 5 Li dxy + 81 0.880729 5 Li dyz 139 -0.879841 7 Li dyz + 142 0.699238 7 Li dxy 87 -0.688641 5 Li dyz + 84 -0.680984 5 Li dxy 145 0.670456 7 Li dyz + 9 -0.441441 1 Li pz 97 0.435156 6 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.128660D+00 + MO Center= -9.3D-04, 1.0D-01, -5.3D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.630999 1 Li s 98 -2.616524 6 Li s + 102 -1.217193 6 Li s 14 1.191562 1 Li s + 94 -1.146516 6 Li s 6 1.131500 1 Li s + 136 0.758731 7 Li dxy 81 0.751204 5 Li dyz + 78 0.742977 5 Li dxy 139 0.726048 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.144881D+00 + MO Center= 1.1D-01, 4.8D-01, 6.0D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.449663 5 Li s 127 -1.308678 7 Li s + 65 1.264158 5 Li s 123 -1.225794 7 Li s + 53 -1.112402 4 H s 33 1.072020 2 H s + 73 -1.041504 5 Li s 131 1.028545 7 Li s + 79 1.020445 5 Li dxz 137 -0.978617 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.147003D+00 + MO Center= -5.7D-02, 7.3D-01, -5.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.614265 5 Li dxx 140 -0.614947 7 Li dzz + 135 0.601920 7 Li dxx 82 -0.595901 5 Li dzz + 88 0.442892 5 Li dzz 141 -0.440913 7 Li dxx + 19 -0.425154 1 Li dxy 22 0.424602 1 Li dyz + 25 0.358758 1 Li dxy 28 -0.356483 1 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.150704D+00 + MO Center= -3.3D-02, -5.5D-01, 1.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.683574 7 Li s 69 2.623893 5 Li s + 98 -1.951298 6 Li s 10 -1.896375 1 Li s + 94 -1.555342 6 Li s 6 -1.486106 1 Li s + 123 1.274935 7 Li s 65 1.219937 5 Li s + 131 -1.106024 7 Li s 73 -1.066587 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.155162D+00 + MO Center= 2.0D-03, 8.5D-02, 4.2D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.490450 7 Li s 73 -1.480217 5 Li s + 123 -1.427008 7 Li s 65 1.412416 5 Li s + 127 -1.133245 7 Li s 69 1.112624 5 Li s + 81 0.764994 5 Li dyz 136 -0.753026 7 Li dxy + 139 0.741646 7 Li dyz 116 0.735619 6 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.157952D+00 + MO Center= -3.1D-02, 6.0D-01, 2.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.297274 1 Li s 33 1.282897 2 H s + 53 1.255950 4 H s 127 -1.252321 7 Li s + 69 -1.215329 5 Li s 43 1.203516 3 H s + 73 -1.209092 5 Li s 150 1.193194 8 H s + 102 1.181527 6 Li s 131 -1.182442 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174755D+00 + MO Center= -2.0D-02, -7.0D-01, -1.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.526698 1 Li s 94 -3.476259 6 Li s + 27 -1.475116 1 Li dyy 115 1.455928 6 Li dyy + 10 1.298870 1 Li s 98 -1.298955 6 Li s + 26 0.997576 1 Li dxz 114 -0.999363 6 Li dxz + 18 -0.818719 1 Li dxx 23 -0.816017 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.184405D+00 + MO Center= -4.9D-03, -1.1D+00, -7.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.819446 1 Li dyz 19 0.801277 1 Li dxy + 110 0.803239 6 Li dyz 107 -0.798108 6 Li dxy + 116 -0.752523 6 Li dyz 113 0.741187 6 Li dxy + 28 0.732689 1 Li dyz 25 -0.723451 1 Li dxy + 9 0.472327 1 Li pz 95 0.470276 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.197844D+00 + MO Center= -3.1D-02, -1.1D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.233633 6 Li s 6 3.206831 1 Li s + 98 -1.245845 6 Li s 10 1.234757 1 Li s + 20 -1.185324 1 Li dxz 108 1.190309 6 Li dxz + 114 -1.074149 6 Li dxz 26 1.066237 1 Li dxz + 115 0.901775 6 Li dyy 27 -0.879182 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.214314D+00 + MO Center= 2.7D-02, 9.2D-02, -3.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.245741 4 H s 33 1.158459 2 H s + 85 0.952716 5 Li dxz 143 -0.942368 7 Li dxz + 79 -0.900938 5 Li dxz 137 0.887536 7 Li dxz + 127 0.563685 7 Li s 69 -0.554718 5 Li s + 68 -0.513144 5 Li pz 66 0.505378 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.221848D+00 + MO Center= -6.6D-02, -4.2D-01, -3.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.935657 2 H s 53 1.882892 4 H s + 65 -1.704599 5 Li s 123 -1.696303 7 Li s + 32 -1.195693 2 H s 52 -1.177739 4 H s + 102 1.037588 6 Li s 98 -0.757573 6 Li s + 73 -0.747084 5 Li s 131 -0.741292 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.239389D+00 + MO Center= -2.6D-02, -6.8D-01, -1.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.353707 1 Li s 94 1.309406 6 Li s + 10 -0.953940 1 Li s 98 -0.950335 6 Li s + 65 0.796121 5 Li s 123 0.789454 7 Li s + 69 0.736231 5 Li s 127 0.722360 7 Li s + 21 -0.649334 1 Li dyy 109 -0.621096 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.247492D+00 + MO Center= -1.0D-01, 2.0D-01, -9.3D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.019605 5 Li s 123 3.008916 7 Li s + 6 2.580695 1 Li s 94 2.215750 6 Li s + 102 2.223013 6 Li s 73 -1.567061 5 Li s + 131 -1.566676 7 Li s 112 -1.280192 6 Li dxx + 117 -1.274497 6 Li dzz 115 -1.254693 6 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.249422D+00 + MO Center= -1.7D-02, -8.3D-01, -3.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.572709 6 Li dyz 19 0.538614 1 Li dxy + 22 -0.530941 1 Li dyz 107 -0.529363 6 Li dxy + 23 -0.503370 1 Li dzz 18 0.492647 1 Li dxx + 111 -0.485474 6 Li dzz 106 0.480237 6 Li dxx + 81 0.319721 5 Li dyz 116 -0.318346 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.266281D+00 + MO Center= 1.4D-01, -6.2D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.717959 1 Li s 102 -6.334575 6 Li s + 94 1.962559 6 Li s 7 -1.742805 1 Li px + 9 -1.721337 1 Li pz 95 -1.608815 6 Li px + 97 -1.577869 6 Li pz 6 -1.463535 1 Li s + 149 -1.375561 8 H s 42 1.192190 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.277274D+00 + MO Center= -2.4D-03, -9.0D-02, -2.8D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.305074 5 Li s 123 -1.297823 7 Li s + 80 -0.772521 5 Li dyy 138 0.769278 7 Li dyy + 83 -0.651822 5 Li dxx 146 0.652684 7 Li dzz + 88 -0.648730 5 Li dzz 141 0.647124 7 Li dxx + 139 0.529174 7 Li dyz 78 -0.516213 5 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.319906D+00 + MO Center= -1.7D-02, -7.0D-01, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.277871 7 Li s 65 3.255627 5 Li s + 131 1.215786 7 Li s 73 -1.194022 5 Li s + 144 1.101061 7 Li dyy 86 -1.095560 5 Li dyy + 83 -1.014287 5 Li dxx 88 -1.014350 5 Li dzz + 141 1.017710 7 Li dxx 146 1.008050 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.344163D+00 + MO Center= -1.0D-02, -4.7D-01, -1.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.368061 5 Li s 127 2.367049 7 Li s + 6 -1.778997 1 Li s 102 1.742716 6 Li s + 10 -1.667811 1 Li s 98 -1.674643 6 Li s + 73 -1.659034 5 Li s 131 -1.653997 7 Li s + 14 1.581762 1 Li s 94 -1.492564 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.378505D+00 + MO Center= 4.3D-02, 1.4D+00, 4.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.428515 8 H s 41 4.370666 3 H s + 94 -2.724226 6 Li s 47 2.306368 3 H px + 154 2.303882 8 H px 49 2.269923 3 H pz + 156 2.270182 8 H pz 6 2.095086 1 Li s + 14 1.977381 1 Li s 149 -1.856237 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.495398D+00 + MO Center= 2.2D-01, 2.7D-01, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.230151 5 Li s 123 12.436648 7 Li s + 6 9.381293 1 Li s 94 8.990863 6 Li s + 83 -5.316932 5 Li dxx 88 -5.321282 5 Li dzz + 86 -5.214258 5 Li dyy 141 -4.390518 7 Li dxx + 146 -4.405322 7 Li dzz 144 -4.260641 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.496108D+00 + MO Center= -2.2D-01, 9.8D-01, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 18.074671 7 Li s 65 -15.810228 5 Li s + 144 -6.154520 7 Li dyy 141 -5.985476 7 Li dxx + 146 -6.013500 7 Li dzz 86 5.384130 5 Li dyy + 83 5.208852 5 Li dxx 88 5.195040 5 Li dzz + 119 -3.082037 7 Li s 135 -2.981822 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.562819D+00 + MO Center= -3.4D-02, -6.9D-01, -3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.002328 1 Li s 94 14.717580 6 Li s + 65 -9.350649 5 Li s 123 -9.386064 7 Li s + 27 -5.449545 1 Li dyy 115 -5.394214 6 Li dyy + 24 -5.284695 1 Li dxx 29 -5.286809 1 Li dzz + 112 -5.145378 6 Li dxx 117 -5.142699 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.589083D+00 + MO Center= 1.2D-03, -1.3D+00, -6.0D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.514437 6 Li s 6 16.078268 1 Li s + 112 6.395587 6 Li dxx 117 6.368614 6 Li dzz + 24 -6.274363 1 Li dxx 29 -6.253629 1 Li dzz + 115 5.883450 6 Li dyy 27 -5.694097 1 Li dyy + 14 5.147729 1 Li s 102 -5.108866 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.326617D+00 + MO Center= -2.6D-02, 1.5D+00, -1.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.553145 3 H s 148 -3.200622 8 H s + 42 -2.263376 3 H s 43 1.955048 3 H s + 149 1.850731 8 H s 150 -1.466910 8 H s + 40 -1.208031 3 H s 147 0.941909 8 H s + 14 0.710874 1 Li s 32 -0.665260 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.330302D+00 + MO Center= 5.9D-02, -3.3D-01, 8.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.029881 2 H s 52 2.001321 4 H s + 33 -1.715856 2 H s 148 -1.708523 8 H s + 53 -1.696446 4 H s 31 -1.650099 2 H s + 51 -1.627114 4 H s 69 1.523914 5 Li s + 127 1.527699 7 Li s 150 -1.308335 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.349587D+00 + MO Center= -1.9D-03, -1.0D+00, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.600966 4 H s 32 2.553036 2 H s + 51 1.926535 4 H s 31 -1.891505 2 H s + 53 1.616052 4 H s 33 -1.583435 2 H s + 50 -1.166046 4 H s 30 1.145210 2 H s + 131 -1.120320 7 Li s 73 1.101984 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.358896D+00 + MO Center= 1.9D-02, 1.3D+00, 4.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.819658 3 H s 69 -1.708329 5 Li s + 127 -1.704184 7 Li s 150 1.679996 8 H s + 41 1.640701 3 H s 42 -1.584385 3 H s + 148 1.546692 8 H s 149 -1.517652 8 H s + 10 1.168965 1 Li s 98 1.152804 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.148107D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.815938 5 Li s 123 0.815766 7 Li s + 148 0.747489 8 H s 41 0.741958 3 H s + 69 -0.570836 5 Li s 127 -0.571208 7 Li s + 44 0.539503 3 H px 151 -0.536221 8 H px + 46 0.531742 3 H pz 153 -0.527683 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.719884D+00 + MO Center= 1.7D-02, 7.2D-01, 2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.209632 1 Li s 94 1.168994 6 Li s + 42 0.804510 3 H s 149 0.787016 8 H s + 65 0.758221 5 Li s 123 0.758281 7 Li s + 45 0.707103 3 H py 152 0.694167 8 H py + 32 -0.637025 2 H s 52 -0.631214 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.757625D+00 + MO Center= 2.1D-02, 4.9D-01, 1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.014976 4 H s 32 1.009152 2 H s + 153 0.468109 8 H pz 151 -0.460567 8 H px + 46 0.457296 3 H pz 44 -0.450893 3 H px + 56 0.376053 4 H pz 34 -0.367245 2 H px + 36 0.362112 2 H pz 54 -0.357487 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.770190D+00 + MO Center= 1.7D-03, 4.7D-02, 9.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.714564 6 Li s 6 0.701318 1 Li s + 10 -0.688236 1 Li s 94 -0.677313 6 Li s + 45 0.566777 3 H py 152 -0.565083 8 H py + 34 -0.493332 2 H px 54 -0.486974 4 H px + 36 -0.480647 2 H pz 56 -0.481917 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.793488D+00 + MO Center= 3.1D-02, 1.7D+00, 3.9D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.664044 3 H pz 44 0.654226 3 H px + 153 0.634256 8 H pz 151 -0.624972 8 H px + 49 0.548835 3 H pz 47 -0.540824 3 H px + 156 -0.527917 8 H pz 154 0.520153 8 H px + 66 -0.119802 5 Li px 88 -0.117395 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.830507D+00 + MO Center= 1.9D-02, 2.0D-01, 2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.018709 2 H s 52 -1.017639 4 H s + 65 0.996647 5 Li s 123 -0.999896 7 Li s + 35 -0.477660 2 H py 55 0.475939 4 H py + 153 -0.440546 8 H pz 151 0.434283 8 H px + 46 -0.401836 3 H pz 44 0.395667 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.844825D+00 + MO Center= -2.9D-02, -1.0D+00, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.655771 2 H px 54 -0.642248 4 H px + 56 -0.640850 4 H pz 36 0.636237 2 H pz + 37 -0.509962 2 H px 57 0.499552 4 H px + 59 0.498425 4 H pz 39 -0.494811 2 H pz + 95 -0.381640 6 Li px 9 -0.379723 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.873429D+00 + MO Center= 1.6D-02, 6.3D-01, -2.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.982435 6 Li s 14 3.870113 1 Li s + 7 -1.104728 1 Li px 95 -1.088822 6 Li px + 9 -1.081867 1 Li pz 97 -1.072404 6 Li pz + 24 -0.739431 1 Li dxx 45 0.739801 3 H py + 112 0.732914 6 Li dxx 29 -0.726309 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.876474D+00 + MO Center= -2.5D-02, -9.9D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.713132 2 H py 55 -0.714858 4 H py + 38 -0.585564 2 H py 58 0.586603 4 H py + 67 0.471505 5 Li py 125 -0.472768 7 Li py + 36 0.426767 2 H pz 54 -0.412291 4 H px + 56 0.383712 4 H pz 34 -0.379166 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.898752D+00 + MO Center= -7.6D-03, -7.7D-01, -1.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.823169 1 Li s 35 0.733498 2 H py + 55 0.736677 4 H py 38 -0.619495 2 H py + 58 -0.621830 4 H py 73 -0.613851 5 Li s + 131 -0.615549 7 Li s 67 -0.596257 5 Li py + 125 -0.592382 7 Li py 126 -0.551607 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.955999D+00 + MO Center= 8.6D-03, -2.8D-01, 3.3D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.337422 2 H s 52 1.343179 4 H s + 65 -0.841071 5 Li s 123 -0.834969 7 Li s + 149 0.661494 8 H s 33 -0.611275 2 H s + 42 0.609867 3 H s 53 -0.612540 4 H s + 56 -0.534922 4 H pz 34 -0.523801 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.324519D+00 + MO Center= 4.1D-01, 8.9D-01, -4.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.401056 5 Li s 123 2.586231 7 Li s + 60 -1.282862 5 Li s 61 1.048224 5 Li s + 118 -0.986333 7 Li s 86 -0.878199 5 Li dyy + 119 0.811318 7 Li s 80 -0.800046 5 Li dyy + 83 -0.803223 5 Li dxx 88 -0.801021 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.324983D+00 + MO Center= -3.9D-01, 9.4D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.486331 7 Li s 65 -2.697924 5 Li s + 118 -1.276215 7 Li s 119 1.023430 7 Li s + 60 0.976800 5 Li s 144 -0.922263 7 Li dyy + 141 -0.912293 7 Li dxx 146 -0.910760 7 Li dzz + 138 -0.813184 7 Li dyy 135 -0.796928 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.331015D+00 + MO Center= -2.1D-02, -1.3D+00, -2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.130685 1 Li s 94 -3.120107 6 Li s + 1 -1.147319 1 Li s 89 1.148932 6 Li s + 2 0.941689 1 Li s 90 -0.944387 6 Li s + 27 -0.713409 1 Li dyy 115 0.709094 6 Li dyy + 21 -0.694075 1 Li dyy 109 0.695195 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.393003D+00 + MO Center= -1.8D-02, -1.3D+00, -2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.030184 1 Li s 94 3.044230 6 Li s + 1 -1.129204 1 Li s 89 -1.133474 6 Li s + 2 0.919711 1 Li s 90 0.923396 6 Li s + 24 -0.774406 1 Li dxx 29 -0.774075 1 Li dzz + 112 -0.776955 6 Li dxx 117 -0.777386 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.888443D+00 + MO Center= 4.6D-02, 1.8D+00, 5.4D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.367964 3 H s 148 -1.371807 8 H s + 149 -1.051942 8 H s 42 1.046008 3 H s + 47 0.948293 3 H px 154 0.950617 8 H px + 49 0.933598 3 H pz 156 0.936463 8 H pz + 44 -0.786103 3 H px 151 -0.787306 8 H px alpha - beta orbital overlaps @@ -26437,37 +41505,37 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 23 - overlap 0.832 0.972 0.801 0.862 0.969 0.977 0.882 0.785 0.846 0.830 + overlap 0.832 0.972 0.801 0.862 0.969 0.977 0.879 0.783 0.849 0.832 alpha 21 22 23 24 25 26 27 28 29 30 - beta 25 17 28 20 25 21 24 29 27 31 - overlap 0.639 0.532 0.986 0.971 0.613 0.506 0.792 0.853 0.869 0.944 + beta 21 22 28 20 25 26 24 29 27 31 + overlap 0.632 0.582 0.986 0.971 0.627 0.579 0.786 0.868 0.948 0.943 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 37 35 36 38 34 39 40 - overlap 0.870 0.906 0.968 0.848 0.970 0.922 0.756 0.872 0.766 0.939 + beta 30 32 33 35 36 37 34 38 39 40 + overlap 0.867 0.927 0.966 0.969 0.917 0.816 0.837 0.746 0.753 0.928 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 47 45 44 46 48 49 53 - overlap 0.945 0.943 0.973 0.964 0.864 0.959 0.948 0.855 0.974 0.855 + overlap 0.947 0.943 0.973 0.967 0.863 0.967 0.949 0.855 0.974 0.855 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 55 54 56 51 52 57 58 60 59 - overlap 0.933 0.988 0.984 0.723 0.754 0.937 0.940 0.947 0.870 0.846 + overlap 0.932 0.987 0.983 0.724 0.755 0.937 0.940 0.948 0.863 0.839 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 64 63 65 66 67 67 69 72 - overlap 0.882 0.972 0.862 0.972 0.963 0.967 0.732 0.641 0.703 0.993 + overlap 0.882 0.972 0.862 0.972 0.963 0.967 0.732 0.640 0.727 0.993 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 70 73 75 76 74 78 79 77 80 - overlap 0.934 0.974 0.982 0.702 0.988 0.724 0.974 0.979 0.981 0.993 + overlap 0.934 0.974 0.982 0.703 0.988 0.725 0.974 0.979 0.981 0.993 alpha 81 82 83 84 85 86 87 88 89 90 @@ -26492,7 +41560,7 @@ task dft frequencies numerical alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 124 123 126 125 128 127 129 130 - overlap 0.970 0.885 0.936 0.984 0.939 0.960 0.966 0.977 0.985 0.980 + overlap 0.970 0.885 0.936 0.984 0.939 0.959 0.966 0.977 0.985 0.980 alpha 131 132 133 134 135 136 137 138 139 140 @@ -26517,13 +41585,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00711576 y = -0.22324683 z = -0.00867940 + x = -0.00711363 y = -0.22323941 z = -0.00867806 moments of inertia (a.u.) ------------------ - 358.299530021172 -1.472596258681 76.750923935051 - -1.472596258681 398.823820966325 -0.662014447786 - 76.750923935051 -0.662014447786 355.822447691352 + 358.296920189037 -1.472603860814 76.750694853522 + -1.472603860814 398.820571476942 -0.662236517559 + 76.750694853522 -0.662236517559 355.819517910303 Multipole analysis of the density --------------------------------- @@ -26532,16 +41600,16 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.012806 0.021290 0.036464 -0.044948 - 1 0 1 0 0.484867 0.221573 1.756610 -1.493316 - 1 0 0 1 0.010470 0.023776 0.043057 -0.056364 + 1 1 0 0 0.012804 0.021269 0.036461 -0.044926 + 1 0 1 0 0.484891 0.221536 1.756592 -1.493237 + 1 0 0 1 0.010468 0.023761 0.043056 -0.056349 - 2 2 0 0 -4.701813 -53.781671 -41.083827 90.163686 - 2 1 1 0 0.232026 -0.275033 -0.566892 1.073951 - 2 1 0 1 -6.814326 12.795400 17.880244 -37.489970 - 2 0 2 0 -5.394703 -48.800548 -41.691402 85.097247 - 2 0 1 1 0.186289 -0.130907 -0.425852 0.743048 - 2 0 0 2 -4.486688 -54.202385 -41.660161 91.375858 + 2 2 0 0 -4.701854 -53.781234 -41.083562 90.162942 + 2 1 1 0 0.232010 -0.275040 -0.566883 1.073933 + 2 1 0 1 -6.814245 12.795432 17.880219 -37.489896 + 2 0 2 0 -5.394765 -48.800251 -41.691187 85.096673 + 2 0 1 1 0.186286 -0.130964 -0.425895 0.743146 + 2 0 0 2 -4.486739 -54.202048 -41.659952 91.375260 Line search: step= 1.00 grad=-2.8D-04 hess= 3.7D-05 energy= -29.686924 mode=downhill @@ -26559,14 +41627,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11969316 -1.26881512 -1.10883551 - 2 h 1.0000 -1.10170827 -1.00581198 1.07427137 - 3 h 1.0000 -0.26892724 1.77312259 -0.25631239 - 4 h 1.0000 1.06047080 -0.99361955 -1.12213390 - 5 li 3.0000 1.58113007 0.91656154 -1.58314555 - 6 li 3.0000 1.07330848 -1.33978412 1.04936739 - 7 li 3.0000 -1.56164459 0.89863565 1.61081262 - 8 h 1.0000 0.36181041 1.72990310 0.36493544 + 1 li 3.0000 -1.11969858 -1.26885244 -1.10884359 + 2 h 1.0000 -1.10167771 -1.00577230 1.07423847 + 3 h 1.0000 -0.26892167 1.77314475 -0.25630646 + 4 h 1.0000 1.06043891 -0.99358207 -1.12210324 + 5 li 3.0000 1.58114359 0.91653603 -1.58315931 + 6 li 3.0000 1.07331544 -1.33981862 1.04937444 + 7 li 3.0000 -1.56165694 0.89861137 1.61082791 + 8 h 1.0000 0.36180346 1.72992538 0.36493125 Atomic Mass ----------- @@ -26575,13 +41643,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.1351207597 + Effective nuclear repulsion energy (a.u.) 19.1350797978 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0549001317 -1.6565564717 -0.0654650633 + -0.0548898975 -1.6570161042 -0.0654631632 NWChem DFT Module @@ -26615,9 +41683,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -26641,7 +41709,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -26653,1959 +41721,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 422.3 - Time prior to 1st pass: 422.3 + Time after variat. SCF: 29.9 + Time prior to 1st pass: 29.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6870820945 -4.88D+01 5.54D-04 1.16D-04 426.6 + d= 0,ls=0.0,diis 1 -29.6870823257 -4.88D+01 5.47D-04 1.16D-04 30.1 1.49D-04 1.09D-04 - d= 0,ls=0.0,diis 2 -29.6871291899 -4.71D-05 3.09D-04 5.34D-05 430.8 + d= 0,ls=0.0,diis 2 -29.6871294846 -4.72D-05 3.10D-04 5.35D-05 30.4 7.76D-05 5.00D-05 - d= 0,ls=0.0,diis 3 -29.6871870780 -5.79D-05 2.00D-04 4.83D-06 435.1 + d= 0,ls=0.0,diis 3 -29.6871873970 -5.79D-05 1.98D-04 4.83D-06 30.6 2.99D-05 4.23D-06 - d= 0,ls=0.0,diis 4 -29.6871931755 -6.10D-06 3.85D-05 4.26D-07 439.4 - 7.05D-06 2.46D-07 - d= 0,ls=0.0,diis 5 -29.6871935890 -4.13D-07 2.07D-05 7.97D-08 443.7 - 2.34D-06 1.39D-08 - d= 0,ls=0.0,diis 6 -29.6871936279 -3.89D-08 6.08D-06 5.67D-09 448.3 - 7.34D-07 2.19D-09 + d= 0,ls=0.0,diis 4 -29.6871935007 -6.10D-06 3.81D-05 4.27D-07 30.9 + 7.06D-06 2.47D-07 + d= 0,ls=0.0,diis 5 -29.6871939149 -4.14D-07 2.09D-05 7.97D-08 31.1 + 2.34D-06 1.40D-08 + d= 0,ls=0.0,diis 6 -29.6871939538 -3.89D-08 6.10D-06 5.69D-09 31.3 + 7.19D-07 2.20D-09 - Total DFT energy = -29.687193627939 - One electron energy = -76.858955502387 - Coulomb energy = 33.866816677793 - Exchange-Corr. energy = -5.830175563022 - Nuclear repulsion energy = 19.135120759676 + Total DFT energy = -29.687193953798 + One electron energy = -76.858889720784 + Coulomb energy = 33.866794225671 + Exchange-Corr. energy = -5.830178256442 + Nuclear repulsion energy = 19.135079797757 - Numeric. integr. density = 15.000006281641 + Numeric. integr. density = 15.000006310389 - Total iterative time = 26.0s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.789169D+00 + Vector 1 Occ=1.000000D+00 E=-1.789167D+00 MO Center= 1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587357 5 Li s 61 0.433523 5 Li s + 65 0.104643 5 Li s 86 -0.042865 5 Li dyy + 83 -0.042250 5 Li dxx 88 -0.042319 5 Li dzz + 131 0.027330 7 Li s 73 -0.027107 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.789052D+00 + Vector 2 Occ=1.000000D+00 E=-1.789050D+00 MO Center= -1.6D+00, 9.0D-01, 1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587350 7 Li s 119 0.433553 7 Li s + 118 0.587350 7 Li s 119 0.433554 7 Li s + 123 0.104557 7 Li s 144 -0.042800 7 Li dyy + 141 -0.042089 7 Li dxx 146 -0.042198 7 Li dzz + 73 0.029036 5 Li s 131 -0.028818 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761752D+00 + Vector 3 Occ=1.000000D+00 E=-1.761751D+00 MO Center= -8.0D-01, -1.3D+00, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.543136 1 Li s 2 0.398783 1 Li s - 89 0.224935 6 Li s 90 0.166012 6 Li s + 1 0.543085 1 Li s 2 0.398747 1 Li s + 89 0.225057 6 Li s 90 0.166101 6 Li s + 6 0.104523 1 Li s 94 0.043917 6 Li s + 24 -0.043582 1 Li dxx 29 -0.043547 1 Li dzz + 27 -0.043008 1 Li dyy 102 -0.030451 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761545D+00 + Vector 4 Occ=1.000000D+00 E=-1.761543D+00 MO Center= 7.5D-01, -1.3D+00, 7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.543310 6 Li s 90 0.397989 6 Li s - 1 -0.225327 1 Li s 2 -0.164210 1 Li s + 89 0.543259 6 Li s 90 0.397952 6 Li s + 1 -0.225449 1 Li s 2 -0.164300 1 Li s + 94 0.104140 6 Li s 112 -0.046684 6 Li dxx + 117 -0.046530 6 Li dzz 115 -0.043876 6 Li dyy + 6 -0.042520 1 Li s 98 0.029109 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.349873D-01 + Vector 5 Occ=1.000000D+00 E=-4.349852D-01 MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241983 3 H s 148 0.241426 8 H s - 40 0.168200 3 H s 147 0.168244 8 H s - 149 0.162624 8 H s 42 0.161175 3 H s + 41 0.241982 3 H s 148 0.241424 8 H s + 40 0.168202 3 H s 147 0.168246 8 H s + 149 0.162626 8 H s 42 0.161177 3 H s + 65 0.085024 5 Li s 123 0.084952 7 Li s + 69 0.058599 5 Li s 127 0.058625 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.866896D-01 + Vector 6 Occ=1.000000D+00 E=-2.866909D-01 MO Center= -1.7D-02, -8.4D-01, -2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.212547 2 H s 52 0.212974 4 H s - 6 0.211210 1 Li s 94 0.210233 6 Li s - 31 0.169773 2 H s 51 0.170107 4 H s + 32 0.212545 2 H s 52 0.212973 4 H s + 6 0.211208 1 Li s 94 0.210233 6 Li s + 31 0.169774 2 H s 51 0.170108 4 H s + 65 0.114746 5 Li s 123 0.114649 7 Li s + 30 0.111590 2 H s 50 0.111786 4 H s - Vector 7 Occ=1.000000D+00 E=-2.556224D-01 + Vector 7 Occ=1.000000D+00 E=-2.556214D-01 MO Center= -1.9D-02, -8.6D-01, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.249161 2 H s 52 -0.248854 4 H s + 32 0.249168 2 H s 52 -0.248861 4 H s 31 0.189839 2 H s 51 -0.189574 4 H s - 65 -0.170301 5 Li s 123 0.170514 7 Li s + 65 -0.170299 5 Li s 123 0.170512 7 Li s + 30 0.122949 2 H s 50 -0.122765 4 H s + 97 0.067612 6 Li pz 9 0.067221 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.728430D-01 + Vector 8 Occ=1.000000D+00 E=-1.728402D-01 MO Center= 3.9D-03, 6.6D-01, 6.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.644305 1 Li s 102 -0.640419 6 Li s - 150 -0.536363 8 H s 43 0.528860 3 H s - 10 0.365849 1 Li s 98 -0.364135 6 Li s - 149 -0.246492 8 H s 42 0.244763 3 H s - 94 -0.159294 6 Li s 6 0.157660 1 Li s + 14 0.643275 1 Li s 102 -0.639433 6 Li s + 150 -0.536342 8 H s 43 0.528844 3 H s + 10 0.365852 1 Li s 98 -0.364138 6 Li s + 149 -0.246476 8 H s 42 0.244749 3 H s + 94 -0.159302 6 Li s 6 0.157667 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.471839D-01 + Vector 9 Occ=0.000000D+00 E=-1.471830D-01 MO Center= 8.3D-02, 1.4D+00, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.368659 1 Li s 98 0.334103 6 Li s - 65 0.186949 5 Li s 123 0.182290 7 Li s - 14 0.153580 1 Li s 71 0.151960 5 Li py + 10 0.368758 1 Li s 98 0.334202 6 Li s + 65 0.186969 5 Li s 123 0.182311 7 Li s + 14 0.152574 1 Li s 71 0.152041 5 Li py + 129 0.147790 7 Li py 12 0.142590 1 Li py + 100 0.135359 6 Li py 130 0.131034 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.438157D-01 + Vector 10 Occ=0.000000D+00 E=-1.438147D-01 MO Center= -5.5D-03, 1.8D+00, 7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.348452 7 Li s 69 0.346170 5 Li s - 73 0.333640 5 Li s 131 -0.332362 7 Li s - 123 -0.241369 7 Li s 65 0.238476 5 Li s - 129 -0.180701 7 Li py 71 0.178742 5 Li py + 127 -0.348259 7 Li s 69 0.345975 5 Li s + 73 0.336880 5 Li s 131 -0.335735 7 Li s + 123 -0.241378 7 Li s 65 0.238484 5 Li s + 129 -0.180782 7 Li py 71 0.178824 5 Li py + 125 -0.121565 7 Li py 67 0.120612 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.209996D-01 + Vector 11 Occ=0.000000D+00 E=-1.209990D-01 MO Center= -6.6D-02, -6.6D-01, -6.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.146427 6 Li s 14 1.136534 1 Li s - 73 -1.057283 5 Li s 131 -1.059832 7 Li s - 33 -0.609804 2 H s 53 -0.610738 4 H s - 98 0.604392 6 Li s 10 0.570629 1 Li s - 16 0.217652 1 Li py 104 0.218152 6 Li py + 102 1.150664 6 Li s 14 1.141198 1 Li s + 73 -1.061641 5 Li s 131 -1.064151 7 Li s + 33 -0.609611 2 H s 53 -0.610549 4 H s + 98 0.603776 6 Li s 10 0.569988 1 Li s + 16 0.218529 1 Li py 104 0.219147 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.139768D-01 + Vector 12 Occ=0.000000D+00 E=-1.139746D-01 MO Center= -4.3D-02, -2.2D+00, -5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.405711 1 Li py 100 0.405199 6 Li py - 43 -0.228943 3 H s 150 -0.195378 8 H s - 14 -0.161292 1 Li s 102 -0.152821 6 Li s + 12 0.405994 1 Li py 100 0.405461 6 Li py + 43 -0.228963 3 H s 150 -0.195388 8 H s + 14 -0.165186 1 Li s 102 -0.157074 6 Li s + 8 0.126819 1 Li py 96 0.123353 6 Li py + 42 -0.113640 3 H s 70 -0.100539 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.137857D-01 + Vector 13 Occ=0.000000D+00 E=-1.137841D-01 MO Center= -2.2D-03, 3.1D-01, 1.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.229321 7 Li pz 70 0.227504 5 Li px - 72 0.225661 5 Li pz 128 -0.223902 7 Li px - 126 -0.198291 7 Li pz 66 0.196305 5 Li px - 68 0.197282 5 Li pz 124 -0.195110 7 Li px + 130 -0.229445 7 Li pz 70 0.227587 5 Li px + 72 0.225792 5 Li pz 128 -0.223995 7 Li px + 126 -0.198289 7 Li pz 68 0.197280 5 Li pz + 66 0.196263 5 Li px 124 -0.195071 7 Li px + 95 0.120006 6 Li px 97 -0.119421 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.089813D-01 + Vector 14 Occ=0.000000D+00 E=-1.089796D-01 MO Center= 1.7D-02, -1.1D+00, 7.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.986559 6 Li s 14 1.949621 1 Li s - 150 1.023936 8 H s 43 -0.999681 3 H s - 149 0.343862 8 H s 42 -0.334956 3 H s - 98 -0.320400 6 Li s 10 0.309549 1 Li s - 94 -0.257287 6 Li s 6 0.255217 1 Li s + 102 -2.001864 6 Li s 14 1.964520 1 Li s + 150 1.023881 8 H s 43 -0.999597 3 H s + 149 0.343877 8 H s 42 -0.334982 3 H s + 98 -0.320309 6 Li s 10 0.309562 1 Li s + 94 -0.257309 6 Li s 6 0.255236 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.344694D-02 + Vector 15 Occ=0.000000D+00 E=-9.343158D-02 MO Center= 7.8D-02, 2.3D+00, 4.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.043128 7 Li s 73 -2.025739 5 Li s - 14 1.973150 1 Li s 102 1.926614 6 Li s - 53 -0.620673 4 H s 33 -0.615782 2 H s - 71 -0.470562 5 Li py 129 -0.470804 7 Li py - 72 -0.431662 5 Li pz 43 0.422634 3 H s + 131 -2.049457 7 Li s 73 -2.031668 5 Li s + 14 1.976963 1 Li s 102 1.935152 6 Li s + 53 -0.622101 4 H s 33 -0.617188 2 H s + 71 -0.471616 5 Li py 129 -0.471844 7 Li py + 72 -0.433155 5 Li pz 43 0.424671 3 H s - Vector 16 Occ=0.000000D+00 E=-9.088577D-02 - MO Center= -3.8D-02, -6.4D-01, -2.2D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.087401D-02 + MO Center= -3.8D-02, -6.3D-01, -2.1D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.760721 5 Li s 131 -1.736483 7 Li s - 69 -0.885260 5 Li s 127 0.886672 7 Li s - 72 -0.477179 5 Li pz 128 0.472782 7 Li px - 130 -0.468099 7 Li pz 70 0.457935 5 Li px - 75 -0.398124 5 Li py 133 0.393472 7 Li py + 73 1.793605 5 Li s 131 -1.768542 7 Li s + 69 -0.886847 5 Li s 127 0.888188 7 Li s + 72 -0.477511 5 Li pz 128 0.473108 7 Li px + 130 -0.468391 7 Li pz 70 0.458224 5 Li px + 75 -0.400023 5 Li py 133 0.395131 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.977796D-02 - MO Center= 4.2D-02, 1.8D+00, 4.8D-02, r^2= 4.5D+01 + Vector 17 Occ=0.000000D+00 E=-7.975498D-02 + MO Center= 4.5D-02, 1.8D+00, 5.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.140954 6 Li s 14 6.061054 1 Li s - 98 2.023631 6 Li s 10 -1.971390 1 Li s - 15 0.847976 1 Li px 17 0.839307 1 Li pz - 103 0.825993 6 Li px 104 -0.827706 6 Li py - 105 0.808195 6 Li pz 16 0.746940 1 Li py + 102 -6.229543 6 Li s 14 6.142971 1 Li s + 98 2.025353 6 Li s 10 -1.972330 1 Li s + 15 0.856139 1 Li px 17 0.847432 1 Li pz + 104 -0.839555 6 Li py 103 0.833973 6 Li px + 105 0.816026 6 Li pz 16 0.757168 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.478030D-02 - MO Center= 1.0D-03, 1.0D+00, 1.5D-03, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.474511D-02 + MO Center= -1.8D-03, 1.0D+00, -1.2D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.517910 5 Li s 131 2.507893 7 Li s - 14 -1.743376 1 Li s 102 -1.457503 6 Li s - 10 -1.261527 1 Li s 98 -1.246813 6 Li s - 69 -0.680014 5 Li s 127 -0.681276 7 Li s - 33 0.659770 2 H s 53 0.659468 4 H s + 73 2.536012 5 Li s 131 2.525432 7 Li s + 14 -1.746786 1 Li s 102 -1.486786 6 Li s + 10 -1.265754 1 Li s 98 -1.248423 6 Li s + 69 -0.690485 5 Li s 127 -0.691763 7 Li s + 33 0.663604 2 H s 53 0.663279 4 H s - Vector 19 Occ=0.000000D+00 E=-7.118790D-02 - MO Center= 2.1D-02, -5.2D-01, 6.1D-03, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.113322D-02 + MO Center= 2.1D-02, -5.4D-01, 6.5D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.014635 2 H s 53 -1.015266 4 H s - 69 0.896389 5 Li s 127 -0.888312 7 Li s - 73 0.767027 5 Li s 130 0.758821 7 Li pz - 70 -0.750193 5 Li px 131 -0.751094 7 Li s - 72 0.743281 5 Li pz 128 -0.729221 7 Li px + 33 1.021609 2 H s 53 -1.022276 4 H s + 69 0.897874 5 Li s 127 -0.889895 7 Li s + 130 0.762565 7 Li pz 70 -0.753834 5 Li px + 72 0.746875 5 Li pz 128 -0.732793 7 Li px + 73 0.725581 5 Li s 131 -0.710566 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.526664D-02 - MO Center= -3.7D-04, 3.1D+00, 4.5D-03, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.516500D-02 + MO Center= 4.3D-03, 3.1D+00, 8.8D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.346797 7 Li s 73 3.305130 5 Li s - 69 -1.485223 5 Li s 127 1.477655 7 Li s - 71 0.967176 5 Li py 129 -0.961284 7 Li py - 134 0.821875 7 Li pz 33 -0.806798 2 H s - 53 0.806058 4 H s 74 -0.806860 5 Li px + 131 -3.560887 7 Li s 73 3.518740 5 Li s + 69 -1.512076 5 Li s 127 1.504081 7 Li s + 71 0.980383 5 Li py 129 -0.974269 7 Li py + 134 0.852307 7 Li pz 74 -0.836397 5 Li px + 33 -0.829169 2 H s 53 0.828568 4 H s - Vector 21 Occ=0.000000D+00 E=-6.465117D-02 + Vector 21 Occ=0.000000D+00 E=-6.459591D-02 MO Center= -6.8D-02, -2.7D+00, -8.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.286959 6 Li s 14 4.150779 1 Li s - 150 -2.390635 8 H s 43 2.377859 3 H s - 12 -0.934682 1 Li py 100 0.927669 6 Li py - 16 -0.866079 1 Li py 10 -0.858248 1 Li s - 104 0.842603 6 Li py 98 0.732990 6 Li s + 102 -4.490773 6 Li s 14 4.381738 1 Li s + 150 -2.400694 8 H s 43 2.387908 3 H s + 12 -0.939544 1 Li py 100 0.933227 6 Li py + 10 -0.850899 1 Li s 16 -0.845626 1 Li py + 104 0.823641 6 Li py 98 0.729750 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.272380D-02 - MO Center= -8.1D-02, -2.1D+00, -8.4D-02, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.262739D-02 + MO Center= -8.1D-02, -2.0D+00, -8.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.539708 5 Li s 131 -5.524819 7 Li s - 14 5.080988 1 Li s 102 4.998727 6 Li s - 69 -1.514934 5 Li s 127 -1.519804 7 Li s - 33 1.220607 2 H s 53 1.218178 4 H s - 16 1.193907 1 Li py 10 1.185933 1 Li s + 73 -5.385235 5 Li s 131 -5.369911 7 Li s + 14 4.933128 1 Li s 102 4.837790 6 Li s + 69 -1.530006 5 Li s 127 -1.535503 7 Li s + 33 1.242860 2 H s 53 1.240142 4 H s + 10 1.182384 1 Li s 16 1.159779 1 Li py - Vector 23 Occ=0.000000D+00 E=-6.163617D-02 - MO Center= 4.2D-02, 6.5D-01, 4.2D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.152421D-02 + MO Center= 3.8D-02, 6.1D-01, 3.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.834408 7 Li px 76 0.820278 5 Li pz - 74 0.815999 5 Li px 134 -0.795686 7 Li pz - 105 -0.283233 6 Li pz 103 0.277711 6 Li px - 15 -0.275732 1 Li px 17 0.274785 1 Li pz - 124 0.174488 7 Li px 66 -0.172147 5 Li px + 132 -0.812282 7 Li px 74 0.799450 5 Li px + 76 0.798262 5 Li pz 134 -0.779257 7 Li pz + 105 -0.311804 6 Li pz 103 0.305897 6 Li px + 15 -0.302686 1 Li px 17 0.302440 1 Li pz + 124 0.175655 7 Li px 66 -0.173381 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.011927D-02 + Vector 24 Occ=0.000000D+00 E=-6.004770D-02 MO Center= -5.8D-02, -1.2D+00, -9.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.111425 1 Li pz 15 2.051322 1 Li px - 103 -2.044584 6 Li px 105 2.053700 6 Li pz - 74 1.280788 5 Li px 76 1.249528 5 Li pz - 132 -1.243278 7 Li px 134 -1.236598 7 Li pz - 13 -0.858653 1 Li pz 11 0.833351 1 Li px + 17 -2.089470 1 Li pz 15 2.031066 1 Li px + 103 -2.022614 6 Li px 105 2.031146 6 Li pz + 74 1.277226 5 Li px 76 1.241892 5 Li pz + 132 -1.235081 7 Li px 134 -1.233579 7 Li pz + 13 -0.865310 1 Li pz 11 0.840367 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.977025D-02 - MO Center= -1.1D+00, -2.0D+00, -1.1D+00, r^2= 5.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.964699D-02 + MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.270583 1 Li s 73 -4.950291 5 Li s - 131 -4.941386 7 Li s 102 4.888860 6 Li s - 16 1.325636 1 Li py 10 -0.920645 1 Li s - 134 0.889761 7 Li pz 74 0.863532 5 Li px - 150 -0.843340 8 H s 75 0.811869 5 Li py + 14 5.512639 1 Li s 73 -5.094599 5 Li s + 131 -5.084323 7 Li s 102 4.944061 6 Li s + 16 1.511525 1 Li py 134 0.986646 7 Li pz + 150 -0.980049 8 H s 74 0.961531 5 Li px + 10 -0.932171 1 Li s 75 0.834855 5 Li py - Vector 26 Occ=0.000000D+00 E=-5.952456D-02 - MO Center= 1.0D+00, -3.1D-01, 1.1D+00, r^2= 4.5D+01 + Vector 26 Occ=0.000000D+00 E=-5.944815D-02 + MO Center= 1.2D+00, -4.1D-01, 1.3D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.714096 6 Li s 104 2.349856 6 Li py - 73 -2.240538 5 Li s 131 -2.242342 7 Li s - 16 -1.885309 1 Li py 14 1.850482 1 Li s - 43 -1.849910 3 H s 150 1.667434 8 H s - 132 -1.346593 7 Li px 76 -1.303096 5 Li pz + 102 3.326834 6 Li s 73 -2.661873 5 Li s + 131 -2.662821 7 Li s 104 2.351209 6 Li py + 14 2.104012 1 Li s 43 -1.853521 3 H s + 16 -1.759102 1 Li py 150 1.621763 8 H s + 132 -1.354930 7 Li px 76 -1.312936 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.767603D-02 - MO Center= 1.1D-01, 1.4D+00, 1.4D-01, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.740917D-02 + MO Center= 9.7D-02, 1.4D+00, 1.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.801065 1 Li s 73 -4.703452 5 Li s - 102 4.720123 6 Li s 131 -4.666315 7 Li s - 98 2.351643 6 Li s 10 2.280420 1 Li s - 75 1.369558 5 Li py 133 1.358938 7 Li py - 134 1.142899 7 Li pz 69 -1.133813 5 Li s + 14 4.621215 1 Li s 73 -4.486754 5 Li s + 102 4.461671 6 Li s 131 -4.444384 7 Li s + 98 2.403259 6 Li s 10 2.341232 1 Li s + 75 1.315015 5 Li py 133 1.303974 7 Li py + 69 -1.211801 5 Li s 127 -1.214295 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.912862D-02 - MO Center= 2.3D-02, -7.1D-01, 4.2D-02, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.900100D-02 + MO Center= 2.4D-02, -7.2D-01, 4.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.571550 5 Li s 131 -15.381010 7 Li s - 69 3.444444 5 Li s 127 -3.423362 7 Li s - 75 -2.240716 5 Li py 133 2.205517 7 Li py - 105 2.144255 6 Li pz 103 -2.102784 6 Li px - 15 -2.016463 1 Li px 17 2.016800 1 Li pz + 73 15.762057 5 Li s 131 -15.621437 7 Li s + 69 3.446440 5 Li s 127 -3.431593 7 Li s + 75 -2.249629 5 Li py 133 2.220146 7 Li py + 105 2.146831 6 Li pz 103 -2.110161 6 Li px + 15 -2.019856 1 Li px 17 2.025338 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.827731D-02 - MO Center= -1.3D-02, -7.0D-01, -4.0D-02, r^2= 4.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.811666D-02 + MO Center= -1.5D-02, -6.8D-01, -3.8D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.778791 6 Li s 14 14.642320 1 Li s - 131 -14.394525 7 Li s 73 -14.074213 5 Li s - 104 3.559964 6 Li py 16 3.526558 1 Li py - 98 2.715208 6 Li s 10 2.633151 1 Li s - 53 -2.611968 4 H s 33 -2.573131 2 H s + 14 14.360519 1 Li s 102 14.403566 6 Li s + 131 -14.051822 7 Li s 73 -13.772943 5 Li s + 104 3.491152 6 Li py 16 3.465431 1 Li py + 98 2.762231 6 Li s 10 2.681857 1 Li s + 53 -2.623160 4 H s 33 -2.589900 2 H s - Vector 30 Occ=0.000000D+00 E=-4.412782D-02 - MO Center= 1.6D-01, 8.6D-01, 8.8D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.380469D-02 + MO Center= 1.8D-01, 8.7D-01, 1.1D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.969303 6 Li s 131 -13.515441 7 Li s - 73 -13.394256 5 Li s 14 13.286503 1 Li s - 75 3.009843 5 Li py 133 2.993050 7 Li py - 104 2.496787 6 Li py 16 2.331159 1 Li py - 53 -1.311798 4 H s 134 1.317704 7 Li pz + 102 13.690943 6 Li s 131 -13.322634 7 Li s + 14 13.198157 1 Li s 73 -13.222739 5 Li s + 75 2.973924 5 Li py 133 2.954754 7 Li py + 104 2.459152 6 Li py 16 2.307896 1 Li py + 53 -1.347817 4 H s 33 -1.340328 2 H s - Vector 31 Occ=0.000000D+00 E=-4.324097D-02 - MO Center= -1.0D-01, -2.1D-01, -1.0D-01, r^2= 5.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.302761D-02 + MO Center= -1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.714783 1 Li s 150 -3.647419 8 H s - 43 3.498638 3 H s 102 -3.510219 6 Li s - 15 1.723614 1 Li px 17 1.701047 1 Li pz - 103 1.518574 6 Li px 105 1.486688 6 Li pz - 73 -1.108919 5 Li s 131 -1.047785 7 Li s + 14 4.751908 1 Li s 150 -3.632711 8 H s + 43 3.479801 3 H s 102 -2.307576 6 Li s + 15 1.574817 1 Li px 17 1.556197 1 Li pz + 103 1.351292 6 Li px 105 1.324289 6 Li pz + 73 -1.213573 5 Li s 131 -1.180093 7 Li s - Vector 32 Occ=0.000000D+00 E=-4.242106D-02 - MO Center= -5.8D-02, -9.7D-01, 1.1D-02, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-4.195598D-02 + MO Center= -5.7D-02, -1.0D+00, 8.3D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.770662 5 Li s 131 -12.654736 7 Li s - 76 2.881614 5 Li pz 134 2.892812 7 Li pz - 74 -2.862151 5 Li px 132 -2.835669 7 Li px - 33 0.907185 2 H s 53 -0.896443 4 H s - 17 0.860286 1 Li pz 105 0.855441 6 Li pz + 73 11.902425 5 Li s 131 -11.790722 7 Li s + 76 2.721190 5 Li pz 134 2.727451 7 Li pz + 74 -2.698912 5 Li px 132 -2.676543 7 Li px + 33 0.946544 2 H s 53 -0.935262 4 H s + 17 0.792170 1 Li pz 15 -0.784926 1 Li px - Vector 33 Occ=0.000000D+00 E=-3.397362D-02 - MO Center= 4.7D-02, 3.0D-01, 4.5D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.336529D-02 + MO Center= 5.1D-02, 2.7D-01, 4.9D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -49.021759 6 Li s 14 48.485318 1 Li s - 15 6.553981 1 Li px 17 6.472331 1 Li pz - 103 6.463161 6 Li px 105 6.341163 6 Li pz - 104 -5.341948 6 Li py 16 4.810277 1 Li py - 132 2.786336 7 Li px 76 2.747631 5 Li pz + 102 -47.148721 6 Li s 14 46.658431 1 Li s + 15 6.308142 1 Li px 17 6.227838 1 Li pz + 103 6.218241 6 Li px 105 6.099882 6 Li pz + 104 -5.183065 6 Li py 16 4.675131 1 Li py + 132 2.703512 7 Li px 74 2.657054 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.777299D-02 - MO Center= 1.3D-01, 3.5D+00, 8.0D-02, r^2= 9.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.717939D-02 + MO Center= -6.7D-02, -1.7D+00, -4.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.656943 5 Li s 131 -31.591357 7 Li s - 75 -5.836006 5 Li py 133 5.764114 7 Li py - 134 5.261074 7 Li pz 74 -5.186325 5 Li px - 76 4.852297 5 Li pz 132 -4.795910 7 Li px - 17 3.590223 1 Li pz 15 -3.478636 1 Li px + 102 -19.936391 6 Li s 14 19.089738 1 Li s + 103 5.173402 6 Li px 17 4.984875 1 Li pz + 105 4.707157 6 Li pz 15 4.588277 1 Li px + 16 -3.638197 1 Li py 104 3.188582 6 Li py + 74 -1.657485 5 Li px 76 -1.376047 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.744500D-02 - MO Center= -9.0D-02, -1.7D+00, -3.6D-02, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.707919D-02 + MO Center= 1.5D-01, -1.9D-01, 1.2D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.798015 6 Li s 14 19.671251 1 Li s - 103 5.436462 6 Li px 17 5.123355 1 Li pz - 15 4.619075 1 Li px 105 4.626890 6 Li pz - 16 -3.588741 1 Li py 104 3.091396 6 Li py - 74 -1.654343 5 Li px 76 -1.465445 5 Li pz + 15 4.300979 1 Li px 105 4.047675 6 Li pz + 17 -3.834069 1 Li pz 103 -3.440449 6 Li px + 134 -3.238626 7 Li pz 74 3.108338 5 Li px + 132 -2.523351 7 Li px 76 2.305494 5 Li pz + 73 -2.052638 5 Li s 131 2.050609 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.738150D-02 - MO Center= 4.2D-02, -2.1D-01, -8.8D-03, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.667446D-02 + MO Center= 3.5D-02, 3.5D+00, -5.3D-02, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.534907 6 Li pz 15 4.104124 1 Li px - 103 -3.619208 6 Li px 17 -3.340484 1 Li pz - 132 -3.020040 7 Li px 134 -2.776723 7 Li pz - 76 2.747220 5 Li pz 74 2.572575 5 Li px - 102 -1.690316 6 Li s 14 1.635647 1 Li s + 73 31.714003 5 Li s 131 -31.593853 7 Li s + 75 -6.025002 5 Li py 133 5.939891 7 Li py + 76 4.988639 5 Li pz 132 -4.900884 7 Li px + 134 4.863982 7 Li pz 74 -4.774609 5 Li px + 105 3.829990 6 Li pz 103 -3.804217 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.622775D-02 - MO Center= -5.8D-02, -1.6D+00, -1.6D-01, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.583547D-02 + MO Center= -8.5D-02, -1.6D+00, -1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 2.467746 7 Li py 127 2.389694 7 Li s - 75 -2.305498 5 Li py 17 2.286281 1 Li pz - 15 -2.200213 1 Li px 69 -2.200968 5 Li s - 105 1.957306 6 Li pz 103 -1.943140 6 Li px - 76 -1.920684 5 Li pz 132 1.750894 7 Li px + 76 2.340982 5 Li pz 127 -2.233307 7 Li s + 132 -2.242699 7 Li px 69 2.173646 5 Li s + 73 2.163113 5 Li s 74 -2.028482 5 Li px + 134 2.003813 7 Li pz 17 -1.962983 1 Li pz + 15 1.900846 1 Li px 133 -1.905947 7 Li py - Vector 38 Occ=0.000000D+00 E=-2.595335D-02 - MO Center= -1.7D-02, 3.1D+00, 1.4D-01, r^2= 7.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.503977D-02 + MO Center= -4.3D-02, 3.0D+00, 1.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.871044 6 Li s 131 -9.798822 7 Li s - 14 9.641693 1 Li s 73 -9.598066 5 Li s - 69 4.119672 5 Li s 127 4.023616 7 Li s - 75 2.496052 5 Li py 133 2.398767 7 Li py - 10 -2.345094 1 Li s 132 -2.350697 7 Li px + 102 8.799291 6 Li s 131 -8.414571 7 Li s + 73 -7.903174 5 Li s 14 7.614924 1 Li s + 69 4.061939 5 Li s 127 4.048018 7 Li s + 133 2.239831 7 Li py 75 2.205032 5 Li py + 132 -2.149850 7 Li px 134 2.085712 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.356470D-02 - MO Center= -1.2D-01, -2.7D+00, -1.2D-01, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.293778D-02 + MO Center= -1.1D-01, -2.6D+00, -1.1D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.484841 1 Li s 73 -23.880108 5 Li s - 131 -23.904114 7 Li s 102 23.621896 6 Li s - 104 5.392805 6 Li py 16 5.196418 1 Li py - 75 3.548058 5 Li py 133 3.505077 7 Li py - 15 3.486561 1 Li px 17 3.447548 1 Li pz + 14 25.251998 1 Li s 73 -24.675939 5 Li s + 131 -24.743514 7 Li s 102 24.494286 6 Li s + 104 5.532660 6 Li py 16 5.310858 1 Li py + 75 3.739510 5 Li py 133 3.703380 7 Li py + 15 3.512106 1 Li px 17 3.480000 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.882022D-02 - MO Center= -3.7D-03, -6.7D-01, -7.1D-03, r^2= 5.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.851870D-02 + MO Center= -1.1D-03, -7.2D-01, -4.8D-03, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 66.594785 1 Li s 102 -66.355877 6 Li s - 98 -11.192304 6 Li s 10 11.065615 1 Li s - 15 9.361515 1 Li px 17 9.236997 1 Li pz - 103 9.207248 6 Li px 105 9.035323 6 Li pz - 104 -5.507394 6 Li py 16 4.937254 1 Li py + 14 67.897583 1 Li s 102 -67.707701 6 Li s + 98 -11.208322 6 Li s 10 11.077357 1 Li s + 15 9.561915 1 Li px 17 9.435337 1 Li pz + 103 9.411455 6 Li px 105 9.236473 6 Li pz + 104 -5.604723 6 Li py 16 5.012211 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.551325D-02 - MO Center= -3.0D-02, -2.8D+00, -4.9D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.529110D-02 + MO Center= -3.1D-02, -2.8D+00, -5.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.714330 1 Li s 102 13.628544 6 Li s - 73 -13.201738 5 Li s 131 -13.218700 7 Li s - 69 -5.537902 5 Li s 127 -5.544567 7 Li s - 98 3.768246 6 Li s 10 3.587635 1 Li s - 100 3.113458 6 Li py 12 3.010080 1 Li py + 14 13.636039 1 Li s 102 13.459212 6 Li s + 73 -13.080033 5 Li s 131 -13.095254 7 Li s + 69 -5.514444 5 Li s 127 -5.520980 7 Li s + 98 3.774502 6 Li s 10 3.606937 1 Li s + 100 3.107828 6 Li py 12 3.006761 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.343734D-03 - MO Center= -4.5D-04, -1.0D-01, -8.6D-04, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 2.435282D-03 + MO Center= -1.1D-03, -1.0D-01, -1.4D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.856194 7 Li px 72 0.835456 5 Li pz - 70 0.762091 5 Li px 130 -0.740420 7 Li pz - 13 0.725396 1 Li pz 11 -0.716086 1 Li px - 101 -0.719519 6 Li pz 17 -0.698678 1 Li pz - 99 0.700547 6 Li px 105 0.693505 6 Li pz + 128 -0.852359 7 Li px 72 0.832293 5 Li pz + 70 0.765060 5 Li px 130 -0.744120 7 Li pz + 13 0.724285 1 Li pz 101 -0.720381 6 Li pz + 11 -0.715036 1 Li px 99 0.701908 6 Li px + 17 -0.698369 1 Li pz 15 0.688900 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.715710D-03 - MO Center= 9.2D-02, 8.4D-01, 6.2D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 2.849116D-03 + MO Center= 9.2D-02, 8.3D-01, 6.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.978241 5 Li s 131 3.859321 7 Li s - 14 -3.292608 1 Li s 102 -3.230301 6 Li s - 98 -2.253032 6 Li s 10 -1.864429 1 Li s - 43 -1.856784 3 H s 150 -1.810758 8 H s - 72 1.161463 5 Li pz 130 -1.160777 7 Li pz + 73 3.788546 5 Li s 131 3.671273 7 Li s + 14 -3.121633 1 Li s 102 -3.017640 6 Li s + 98 -2.254335 6 Li s 10 -1.881223 1 Li s + 43 -1.863165 3 H s 150 -1.814268 8 H s + 130 -1.164590 7 Li pz 70 -1.158369 5 Li px - Vector 44 Occ=0.000000D+00 E= 5.864160D-03 - MO Center= -2.6D-01, 9.6D-01, 3.0D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 6.062759D-03 + MO Center= -6.6D-01, 9.4D-01, 7.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.759153 5 Li s 127 -3.505369 7 Li s - 131 -3.374527 7 Li s 73 2.789604 5 Li s - 130 2.135467 7 Li pz 133 2.100887 7 Li py - 128 -2.075949 7 Li px 70 -2.004357 5 Li px - 72 1.998777 5 Li pz 75 -1.845970 5 Li py + 69 3.873057 5 Li s 131 -3.641020 7 Li s + 127 -3.219573 7 Li s 73 2.274139 5 Li s + 133 2.248338 7 Li py 130 2.155181 7 Li pz + 128 -2.111610 7 Li px 70 -1.896190 5 Li px + 72 1.878208 5 Li pz 75 -1.631986 5 Li py - Vector 45 Occ=0.000000D+00 E= 5.981664D-03 - MO Center= 1.8D-01, 7.2D-01, -3.6D-01, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 6.108919D-03 + MO Center= 5.7D-01, 7.4D-01, -7.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.958625 5 Li s 150 2.865737 8 H s - 14 2.739536 1 Li s 131 -2.694199 7 Li s - 33 -2.536923 2 H s 43 2.443234 3 H s - 53 -2.443415 4 H s 71 -2.084252 5 Li py - 129 -2.044162 7 Li py 102 1.967515 6 Li s + 73 3.377351 5 Li s 14 -2.826662 1 Li s + 150 -2.796169 8 H s 33 2.525518 2 H s + 43 -2.390361 3 H s 53 2.378714 4 H s + 131 2.334362 7 Li s 127 -2.284278 7 Li s + 71 2.064142 5 Li py 129 1.977135 7 Li py - Vector 46 Occ=0.000000D+00 E= 7.120600D-03 - MO Center= -1.1D-02, 9.5D-03, -3.3D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 7.195879D-03 + MO Center= -1.1D-02, 6.7D-03, -4.2D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.392043 5 Li s 131 -17.436311 7 Li s - 53 3.998229 4 H s 33 -3.958259 2 H s - 134 2.502249 7 Li pz 74 -2.422439 5 Li px - 76 2.424948 5 Li pz 132 -2.375726 7 Li px - 75 -1.962477 5 Li py 133 1.929922 7 Li py + 73 17.321956 5 Li s 131 -17.359677 7 Li s + 53 4.005411 4 H s 33 -3.962952 2 H s + 134 2.487218 7 Li pz 74 -2.412747 5 Li px + 76 2.410738 5 Li pz 132 -2.364905 7 Li px + 75 -1.948563 5 Li py 133 1.914390 7 Li py - Vector 47 Occ=0.000000D+00 E= 7.535759D-03 - MO Center= 5.7D-02, -5.1D-01, 4.5D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 7.681811D-03 + MO Center= 5.6D-02, -5.2D-01, 4.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.079661 6 Li s 10 7.982427 1 Li s - 99 3.043529 6 Li px 11 2.954719 1 Li px - 101 2.950983 6 Li pz 13 2.881669 1 Li pz - 43 2.710993 3 H s 150 -2.108024 8 H s - 100 -1.503820 6 Li py 102 1.387693 6 Li s + 98 -8.023223 6 Li s 10 7.931514 1 Li s + 99 3.020690 6 Li px 11 2.935171 1 Li px + 101 2.932798 6 Li pz 13 2.866642 1 Li pz + 43 2.710171 3 H s 150 -2.131967 8 H s + 102 1.872794 6 Li s 100 -1.494009 6 Li py - Vector 48 Occ=0.000000D+00 E= 2.039168D-02 - MO Center= 4.4D-05, -9.8D-02, -4.1D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.045483D-02 + MO Center= 1.9D-05, -9.9D-02, -4.1D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.730273 6 Li s 14 12.486748 1 Li s - 131 -11.646481 7 Li s 73 -11.588070 5 Li s - 69 -6.492613 5 Li s 127 -6.484716 7 Li s - 33 4.276597 2 H s 53 4.255359 4 H s - 150 3.177407 8 H s 43 3.101996 3 H s + 102 12.821353 6 Li s 14 12.559038 1 Li s + 73 -11.673059 5 Li s 131 -11.726850 7 Li s + 69 -6.505542 5 Li s 127 -6.496863 7 Li s + 33 4.278024 2 H s 53 4.255611 4 H s + 150 3.187102 8 H s 43 3.113199 3 H s - Vector 49 Occ=0.000000D+00 E= 2.900438D-02 - MO Center= 1.7D-02, -6.2D-01, 1.6D-02, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.906612D-02 + MO Center= 1.8D-02, -6.2D-01, 1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.270965 5 Li s 131 -14.213603 7 Li s - 53 -4.292768 4 H s 33 4.260146 2 H s - 69 -3.935804 5 Li s 127 3.946080 7 Li s - 75 -2.004541 5 Li py 133 1.974056 7 Li py - 76 1.925430 5 Li pz 134 1.934273 7 Li pz + 73 14.373985 5 Li s 131 -14.310864 7 Li s + 53 -4.290263 4 H s 33 4.255471 2 H s + 69 -3.931429 5 Li s 127 3.936101 7 Li s + 75 -2.017231 5 Li py 133 1.985587 7 Li py + 76 1.941520 5 Li pz 134 1.949927 7 Li pz - Vector 50 Occ=0.000000D+00 E= 3.349369D-02 + Vector 50 Occ=0.000000D+00 E= 3.355946D-02 MO Center= 1.8D-01, 1.2D+00, 1.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.334589 6 Li s 98 -7.305576 6 Li s - 14 -6.788303 1 Li s 150 -5.146779 8 H s - 10 4.436264 1 Li s 43 3.825264 3 H s - 104 2.096116 6 Li py 128 1.862368 7 Li px - 72 1.853064 5 Li pz 131 -1.828236 7 Li s + 102 10.381905 6 Li s 98 -7.260554 6 Li s + 14 -6.780543 1 Li s 150 -5.180028 8 H s + 10 4.361742 1 Li s 43 3.845273 3 H s + 104 2.104711 6 Li py 128 1.863209 7 Li px + 72 1.853906 5 Li pz 131 -1.857912 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.606139D-02 + Vector 51 Occ=0.000000D+00 E= 3.608879D-02 MO Center= -1.2D-01, -5.7D-02, -1.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.489764 1 Li s 69 -8.462134 5 Li s - 127 -8.476898 7 Li s 14 -7.819435 1 Li s - 73 5.867938 5 Li s 131 5.876871 7 Li s - 98 5.674458 6 Li s 43 4.665434 3 H s - 33 -4.113841 2 H s 53 -4.107818 4 H s + 10 8.477115 1 Li s 69 -8.450215 5 Li s + 127 -8.465057 7 Li s 14 -7.863264 1 Li s + 73 5.885128 5 Li s 131 5.905033 7 Li s + 98 5.665020 6 Li s 43 4.678167 3 H s + 33 -4.114642 2 H s 53 -4.105924 4 H s - Vector 52 Occ=0.000000D+00 E= 3.759200D-02 + Vector 52 Occ=0.000000D+00 E= 3.768341D-02 MO Center= -4.5D-02, -3.2D-01, -2.9D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.210382 1 Li pz 15 2.171066 1 Li px - 105 2.172469 6 Li pz 103 -2.150558 6 Li px - 11 -1.790307 1 Li px 13 1.797419 1 Li pz - 101 -1.767186 6 Li pz 99 1.750172 6 Li px - 74 1.593086 5 Li px 134 -1.563107 7 Li pz + 17 -2.221497 1 Li pz 15 2.182118 1 Li px + 105 2.183973 6 Li pz 103 -2.161458 6 Li px + 11 -1.791321 1 Li px 13 1.798808 1 Li pz + 101 -1.768727 6 Li pz 99 1.750799 6 Li px + 74 1.601507 5 Li px 134 -1.571671 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.128739D-02 + Vector 53 Occ=0.000000D+00 E= 4.133417D-02 MO Center= -2.5D-02, 3.1D-01, -1.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.561170 1 Li s 102 -15.158957 6 Li s - 98 8.586979 6 Li s 10 -8.161244 1 Li s - 43 6.282159 3 H s 150 -6.049962 8 H s - 100 2.557225 6 Li py 12 -2.322887 1 Li py - 16 2.243095 1 Li py 104 -2.249806 6 Li py + 14 15.663469 1 Li s 102 -15.262546 6 Li s + 98 8.584680 6 Li s 10 -8.167039 1 Li s + 43 6.251684 3 H s 150 -6.024341 8 H s + 100 2.565181 6 Li py 12 -2.333565 1 Li py + 16 2.268212 1 Li py 104 -2.275791 6 Li py - Vector 54 Occ=0.000000D+00 E= 4.266692D-02 - MO Center= -1.7D-02, -5.6D-01, -2.1D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 4.273397D-02 + MO Center= -1.7D-02, -5.7D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.270382 5 Li s 127 -4.234870 7 Li s - 131 3.487191 7 Li s 73 -3.469602 5 Li s - 71 -2.215239 5 Li py 129 2.205315 7 Li py - 75 1.642061 5 Li py 133 -1.645686 7 Li py - 13 1.344911 1 Li pz 101 1.330650 6 Li pz + 69 4.272109 5 Li s 127 -4.236097 7 Li s + 131 3.567613 7 Li s 73 -3.548896 5 Li s + 71 -2.216232 5 Li py 129 2.206070 7 Li py + 75 1.663777 5 Li py 133 -1.667697 7 Li py + 13 1.348534 1 Li pz 101 1.334920 6 Li pz - Vector 55 Occ=0.000000D+00 E= 4.768351D-02 - MO Center= -5.0D-02, -2.0D+00, -6.1D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 4.777816D-02 + MO Center= -5.1D-02, -2.0D+00, -6.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.166928 1 Li s 102 -32.149173 6 Li s - 98 6.966753 6 Li s 10 -6.897289 1 Li s - 15 5.243355 1 Li px 103 5.215046 6 Li px - 17 5.161196 1 Li pz 105 5.132587 6 Li pz - 99 -1.540836 6 Li px 101 -1.523452 6 Li pz + 14 32.450308 1 Li s 102 -32.424129 6 Li s + 98 6.990367 6 Li s 10 -6.926881 1 Li s + 15 5.287867 1 Li px 103 5.258091 6 Li px + 17 5.205179 1 Li pz 105 5.174901 6 Li pz + 99 -1.545102 6 Li px 101 -1.527637 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.257083D-02 + Vector 56 Occ=0.000000D+00 E= 5.263252D-02 MO Center= -2.9D-02, -1.2D+00, -3.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.831071 6 Li s 14 13.595160 1 Li s - 73 -13.381194 5 Li s 131 -13.361673 7 Li s - 69 9.744132 5 Li s 127 9.748902 7 Li s - 10 -7.118188 1 Li s 98 -7.045640 6 Li s - 33 -3.706297 2 H s 53 -3.719654 4 H s + 102 13.942554 6 Li s 14 13.663995 1 Li s + 73 -13.470601 5 Li s 131 -13.450284 7 Li s + 69 9.752416 5 Li s 127 9.756089 7 Li s + 10 -7.125909 1 Li s 98 -7.061200 6 Li s + 33 -3.702260 2 H s 53 -3.718572 4 H s - Vector 57 Occ=0.000000D+00 E= 6.150233D-02 - MO Center= -7.0D-03, 1.9D-01, -3.5D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.162973D-02 + MO Center= -7.3D-03, 2.0D-01, -2.9D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.235291 5 Li s 131 -16.276457 7 Li s - 69 -4.710925 5 Li s 127 4.733725 7 Li s - 33 -4.576629 2 H s 53 4.571768 4 H s - 134 2.923452 7 Li pz 74 -2.864683 5 Li px - 76 2.815768 5 Li pz 132 -2.786463 7 Li px + 73 16.352346 5 Li s 131 -16.405418 7 Li s + 127 4.747121 7 Li s 69 -4.717417 5 Li s + 33 -4.579999 2 H s 53 4.573419 4 H s + 134 2.947177 7 Li pz 74 -2.886296 5 Li px + 76 2.837996 5 Li pz 132 -2.809902 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.345898D-02 - MO Center= -5.5D-03, 2.7D-01, -2.2D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.351316D-02 + MO Center= -5.4D-03, 2.7D-01, -2.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.323844 6 Li s 131 -5.873580 7 Li s - 73 -5.825131 5 Li s 14 5.643037 1 Li s - 33 4.954595 2 H s 53 4.975942 4 H s - 10 -2.656571 1 Li s 98 -2.390116 6 Li s - 104 1.325825 6 Li py 69 -1.316952 5 Li s + 102 6.400896 6 Li s 131 -5.948578 7 Li s + 73 -5.898605 5 Li s 14 5.718236 1 Li s + 33 4.954503 2 H s 53 4.976184 4 H s + 10 -2.677294 1 Li s 98 -2.412045 6 Li s + 104 1.342032 6 Li py 69 -1.297345 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.151338D-02 - MO Center= 9.1D-02, -5.0D-01, 8.9D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 8.156482D-02 + MO Center= 8.9D-02, -5.1D-01, 8.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.875961 1 Li s 102 -10.800430 6 Li s - 69 -5.922590 5 Li s 127 -5.937823 7 Li s - 73 -4.682076 5 Li s 131 -4.668732 7 Li s - 10 4.430868 1 Li s 15 2.883556 1 Li px - 17 2.848615 1 Li pz 150 2.834851 8 H s + 14 21.515896 1 Li s 102 -11.649278 6 Li s + 69 -5.813359 5 Li s 127 -5.828633 7 Li s + 73 -4.586402 5 Li s 131 -4.569267 7 Li s + 10 4.522096 1 Li s 15 2.964144 1 Li px + 17 2.927830 1 Li pz 150 2.833059 8 H s - Vector 60 Occ=0.000000D+00 E= 8.203680D-02 - MO Center= -9.4D-02, -5.1D-01, -9.2D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.207847D-02 + MO Center= -9.2D-02, -5.1D-01, -9.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.966205 6 Li s 14 -18.896008 1 Li s - 98 5.228614 6 Li s 69 -4.092204 5 Li s - 127 -4.109203 7 Li s 103 -3.380657 6 Li px - 105 -3.314769 6 Li pz 73 -3.295222 5 Li s - 131 -3.269586 7 Li s 10 -3.222581 1 Li s + 102 25.770340 6 Li s 14 -18.405154 1 Li s + 98 5.171821 6 Li s 69 -4.271622 5 Li s + 127 -4.289553 7 Li s 73 -3.433959 5 Li s + 131 -3.403992 7 Li s 103 -3.365423 6 Li px + 105 -3.300246 6 Li pz 10 -3.079227 1 Li s - Vector 61 Occ=0.000000D+00 E= 1.351251D-01 + Vector 61 Occ=0.000000D+00 E= 1.351253D-01 MO Center= 4.6D-03, 6.8D-01, 7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.627278 5 Li dxy 145 -0.624958 7 Li dyz - 142 -0.591137 7 Li dxy 87 0.577289 5 Li dyz - 88 0.505400 5 Li dzz 141 -0.501921 7 Li dxx - 83 -0.476756 5 Li dxx 146 0.473946 7 Li dzz - 24 0.193599 1 Li dxx 112 0.193095 6 Li dxx + 84 0.627331 5 Li dxy 145 -0.624942 7 Li dyz + 142 -0.591186 7 Li dxy 87 0.577279 5 Li dyz + 88 0.505374 5 Li dzz 141 -0.501911 7 Li dxx + 83 -0.476747 5 Li dxx 146 0.473923 7 Li dzz + 24 0.193572 1 Li dxx 112 0.193068 6 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.363795D-01 - MO Center= -8.5D-03, -4.3D-01, -1.2D-02, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.364171D-01 + MO Center= -8.6D-03, -4.3D-01, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.255557 1 Li s 73 -3.258299 5 Li s - 131 -3.269936 7 Li s 102 3.218761 6 Li s - 98 1.698589 6 Li s 10 1.611244 1 Li s - 100 1.273801 6 Li py 12 1.228524 1 Li py - 6 -1.171602 1 Li s 94 -1.158620 6 Li s + 14 3.257718 1 Li s 73 -3.261116 5 Li s + 131 -3.273251 7 Li s 102 3.222203 6 Li s + 98 1.696389 6 Li s 10 1.609172 1 Li s + 100 1.272672 6 Li py 12 1.227510 1 Li py + 6 -1.172093 1 Li s 94 -1.159071 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.574236D-01 + Vector 63 Occ=0.000000D+00 E= 1.574235D-01 MO Center= -1.4D-02, -6.5D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.272845 1 Li s 150 -2.207998 8 H s - 43 2.171585 3 H s 102 -2.142179 6 Li s - 98 1.327372 6 Li s 149 -1.192498 8 H s - 42 1.160090 3 H s 10 -0.998758 1 Li s - 27 -0.789894 1 Li dyy 115 0.754114 6 Li dyy + 14 2.283545 1 Li s 150 -2.207970 8 H s + 43 2.171489 3 H s 102 -2.153077 6 Li s + 98 1.327293 6 Li s 149 -1.192404 8 H s + 42 1.159917 3 H s 10 -0.998614 1 Li s + 27 -0.789846 1 Li dyy 115 0.754070 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.576701D-01 - MO Center= 3.3D-03, 3.0D-01, 1.6D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.576703D-01 + MO Center= 3.3D-03, 3.0D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.580239 2 H s 53 -2.571075 4 H s - 131 1.314715 7 Li s 73 -1.292479 5 Li s - 69 0.911736 5 Li s 127 -0.900935 7 Li s - 85 -0.769331 5 Li dxz 143 0.758306 7 Li dxz - 142 -0.611522 7 Li dxy 144 -0.551530 7 Li dyy + 33 2.580604 2 H s 53 -2.571388 4 H s + 131 1.316866 7 Li s 73 -1.294358 5 Li s + 69 0.911956 5 Li s 127 -0.901224 7 Li s + 85 -0.769303 5 Li dxz 143 0.758290 7 Li dxz + 142 -0.611448 7 Li dxy 144 -0.551551 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.580979D-01 + Vector 65 Occ=0.000000D+00 E= 1.580997D-01 MO Center= -4.9D-02, -4.6D-01, -3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.599324 1 Li dyz 25 0.584587 1 Li dxy - 145 -0.559973 7 Li dyz 84 0.550849 5 Li dxy - 116 0.526852 6 Li dyz 9 0.522540 1 Li pz - 113 -0.524644 6 Li dxy 7 -0.504014 1 Li px - 142 -0.437709 7 Li dxy 95 0.426406 6 Li px + 28 -0.599305 1 Li dyz 25 0.584578 1 Li dxy + 145 -0.559733 7 Li dyz 84 0.550697 5 Li dxy + 116 0.526967 6 Li dyz 9 0.522395 1 Li pz + 113 -0.524738 6 Li dxy 7 -0.503920 1 Li px + 142 -0.437892 7 Li dxy 95 0.426540 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.766202D-01 + Vector 66 Occ=0.000000D+00 E= 1.766229D-01 MO Center= 2.2D-02, -2.8D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.410437 2 H s 53 -2.409915 4 H s - 73 -0.704028 5 Li s 131 0.702834 7 Li s - 145 0.677822 7 Li dyz 84 -0.660071 5 Li dxy - 87 0.629294 5 Li dyz 142 -0.627213 7 Li dxy - 116 0.522105 6 Li dyz 113 -0.517689 6 Li dxy + 33 2.410339 2 H s 53 -2.409819 4 H s + 73 -0.700937 5 Li s 131 0.699750 7 Li s + 145 0.677836 7 Li dyz 84 -0.660087 5 Li dxy + 87 0.629312 5 Li dyz 142 -0.627229 7 Li dxy + 116 0.522101 6 Li dyz 113 -0.517681 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.984156D-01 + Vector 67 Occ=0.000000D+00 E= 1.984198D-01 MO Center= 1.5D-02, -7.2D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.610939 5 Li s 127 -4.593856 7 Li s - 10 4.250585 1 Li s 98 4.259614 6 Li s - 32 -1.987140 2 H s 52 -1.982199 4 H s - 43 1.692189 3 H s 73 1.571445 5 Li s - 131 1.567946 7 Li s 102 -1.536890 6 Li s + 69 -4.611317 5 Li s 127 -4.594374 7 Li s + 10 4.250793 1 Li s 98 4.259809 6 Li s + 32 -1.985736 2 H s 52 -1.980785 4 H s + 43 1.692858 3 H s 73 1.577995 5 Li s + 131 1.575585 7 Li s 102 -1.544633 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.081223D-01 - MO Center= 3.0D-02, -6.8D-01, -4.1D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.081359D-01 + MO Center= 3.0D-02, -6.8D-01, -4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.160571 6 Li s 32 -2.121747 2 H s - 10 2.094816 1 Li s 52 -2.091118 4 H s - 69 -1.407389 5 Li s 127 -1.269017 7 Li s - 67 -0.930178 5 Li py 125 -0.932377 7 Li py - 71 0.914697 5 Li py 129 0.899173 7 Li py + 98 2.164819 6 Li s 32 -2.122849 2 H s + 10 2.099019 1 Li s 52 -2.092304 4 H s + 69 -1.410973 5 Li s 127 -1.272975 7 Li s + 67 -0.930444 5 Li py 125 -0.932652 7 Li py + 71 0.915354 5 Li py 129 0.899865 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.114731D-01 - MO Center= -4.0D-03, 7.8D-01, 3.1D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.114934D-01 + MO Center= -3.9D-03, 7.8D-01, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.128683 7 Li s 69 3.035343 5 Li s - 53 1.665331 4 H s 33 -1.646253 2 H s - 143 1.418542 7 Li dxz 85 -1.405182 5 Li dxz - 130 1.393311 7 Li pz 72 1.359528 5 Li pz - 128 -1.361432 7 Li px 70 -1.346149 5 Li px + 127 -3.129692 7 Li s 69 3.036437 5 Li s + 53 1.664661 4 H s 33 -1.645624 2 H s + 143 1.418574 7 Li dxz 85 -1.405214 5 Li dxz + 130 1.393686 7 Li pz 72 1.359925 5 Li pz + 128 -1.361810 7 Li px 70 -1.346540 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.211150D-01 + Vector 70 Occ=0.000000D+00 E= 2.211185D-01 MO Center= -2.2D-02, -8.7D-01, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.866712 6 Li dxx 117 -0.864336 6 Li dzz - 24 0.857344 1 Li dxx 29 -0.852815 1 Li dzz - 28 0.385256 1 Li dyz 25 -0.371577 1 Li dxy - 146 -0.347907 7 Li dzz 83 0.338034 5 Li dxx - 88 -0.338812 5 Li dzz 141 0.328986 7 Li dxx + 112 0.866713 6 Li dxx 117 -0.864323 6 Li dzz + 24 0.857338 1 Li dxx 29 -0.852796 1 Li dzz + 28 0.385243 1 Li dyz 25 -0.371564 1 Li dxy + 146 -0.347936 7 Li dzz 83 0.338029 5 Li dxx + 88 -0.338835 5 Li dzz 141 0.328979 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.232436D-01 - MO Center= 4.9D-04, 1.1D-01, 3.5D-03, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.232484D-01 + MO Center= 5.0D-04, 1.1D-01, 3.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.295182 2 H s 53 3.305279 4 H s - 69 -2.439045 5 Li s 127 -2.428186 7 Li s - 32 2.173991 2 H s 52 2.177280 4 H s - 102 1.685378 6 Li s 98 -1.205533 6 Li s - 73 -1.133115 5 Li s 131 -1.136397 7 Li s + 33 3.295966 2 H s 53 3.306010 4 H s + 69 -2.439537 5 Li s 127 -2.428664 7 Li s + 32 2.174518 2 H s 52 2.177824 4 H s + 102 1.685704 6 Li s 98 -1.206472 6 Li s + 73 -1.132625 5 Li s 131 -1.135371 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.292281D-01 + Vector 72 Occ=0.000000D+00 E= 2.292313D-01 MO Center= -2.0D-02, -9.4D-02, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.316625 1 Li s 102 -3.940933 6 Li s - 10 -2.214942 1 Li s 98 1.947494 6 Li s - 43 1.525214 3 H s 7 -1.448395 1 Li px - 9 -1.428960 1 Li pz 150 -1.399995 8 H s - 95 -1.291487 6 Li px 97 -1.266494 6 Li pz + 14 4.319548 1 Li s 102 -3.943515 6 Li s + 10 -2.215118 1 Li s 98 1.947383 6 Li s + 43 1.525241 3 H s 7 -1.448079 1 Li px + 9 -1.428646 1 Li pz 150 -1.399881 8 H s + 95 -1.291085 6 Li px 97 -1.266100 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.487681D-01 + Vector 73 Occ=0.000000D+00 E= 2.487710D-01 MO Center= -3.1D-02, -1.2D-01, -3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.172702 1 Li s 98 -1.903345 6 Li s - 102 -1.891371 6 Li s 149 1.652459 8 H s - 42 -1.564873 3 H s 14 1.542038 1 Li s - 43 -1.152732 3 H s 150 1.054649 8 H s - 94 1.045693 6 Li s 95 -1.006177 6 Li px + 10 2.172519 1 Li s 98 -1.902900 6 Li s + 102 -1.884848 6 Li s 149 1.652329 8 H s + 42 -1.564800 3 H s 14 1.534314 1 Li s + 43 -1.152567 3 H s 150 1.054658 8 H s + 94 1.045861 6 Li s 95 -1.006387 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.750648D-01 + Vector 74 Occ=0.000000D+00 E= 2.750688D-01 MO Center= 4.5D-03, 3.3D-01, 4.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.703723 1 Li s 73 -2.714869 5 Li s - 131 -2.702314 7 Li s 102 2.266481 6 Li s - 65 2.060286 5 Li s 123 2.055172 7 Li s - 42 -1.974846 3 H s 149 -1.840465 8 H s - 43 1.777157 3 H s 150 1.743959 8 H s + 14 2.707014 1 Li s 73 -2.718057 5 Li s + 131 -2.705631 7 Li s 102 2.269572 6 Li s + 65 2.059960 5 Li s 123 2.054801 7 Li s + 42 -1.974723 3 H s 149 -1.840399 8 H s + 43 1.776668 3 H s 150 1.743435 8 H s - Vector 75 Occ=0.000000D+00 E= 2.921192D-01 + Vector 75 Occ=0.000000D+00 E= 2.921250D-01 MO Center= -1.3D-02, -5.5D-01, -4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.276089 5 Li s 131 -4.265885 7 Li s - 127 3.389735 7 Li s 69 -3.351997 5 Li s - 52 2.327883 4 H s 32 -2.292214 2 H s - 123 1.937226 7 Li s 65 -1.924283 5 Li s - 67 1.737343 5 Li py 125 -1.716413 7 Li py + 73 4.283412 5 Li s 131 -4.273602 7 Li s + 127 3.390654 7 Li s 69 -3.352802 5 Li s + 52 2.327509 4 H s 32 -2.291817 2 H s + 123 1.936801 7 Li s 65 -1.923882 5 Li s + 67 1.737257 5 Li py 125 -1.716303 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.951874D-01 + Vector 76 Occ=0.000000D+00 E= 2.951924D-01 MO Center= -8.3D-03, 4.1D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.344401 1 Li s 131 -2.241293 7 Li s - 102 2.214695 6 Li s 73 -2.141347 5 Li s - 53 2.126256 4 H s 33 2.099426 2 H s - 32 -2.001213 2 H s 52 -1.938154 4 H s - 69 -1.581922 5 Li s 127 -1.517914 7 Li s + 14 2.348507 1 Li s 131 -2.245560 7 Li s + 102 2.219073 6 Li s 73 -2.145549 5 Li s + 53 2.126087 4 H s 33 2.099238 2 H s + 32 -2.001983 2 H s 52 -1.938906 4 H s + 69 -1.581759 5 Li s 127 -1.517670 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.016050D-01 + Vector 77 Occ=0.000000D+00 E= 3.016129D-01 MO Center= 2.2D-03, -2.9D-01, -3.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.495428 1 Li s 102 -7.529240 6 Li s - 10 -6.772744 1 Li s 98 6.794811 6 Li s - 7 -2.356564 1 Li px 9 -2.323561 1 Li pz - 95 -2.327499 6 Li px 97 -2.285406 6 Li pz - 94 2.112450 6 Li s 6 -2.089570 1 Li s + 14 7.512642 1 Li s 102 -7.547310 6 Li s + 10 -6.772486 1 Li s 98 6.794670 6 Li s + 7 -2.355441 1 Li px 9 -2.322450 1 Li pz + 95 -2.326391 6 Li px 97 -2.284314 6 Li pz + 94 2.111488 6 Li s 6 -2.088642 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.226929D-01 - MO Center= 3.7D-02, 1.0D+00, 7.7D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.227076D-01 + MO Center= 3.7D-02, 1.0D+00, 7.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.786705 1 Li s 73 -2.597823 5 Li s - 131 -2.504833 7 Li s 149 -2.047125 8 H s - 42 -1.996327 3 H s 102 2.000182 6 Li s - 43 1.840584 3 H s 127 -1.798930 7 Li s - 69 -1.779711 5 Li s 150 1.788286 8 H s + 14 2.785749 1 Li s 73 -2.596054 5 Li s + 131 -2.502829 7 Li s 149 -2.046964 8 H s + 42 -1.996170 3 H s 102 1.997247 6 Li s + 43 1.841776 3 H s 127 -1.801212 7 Li s + 69 -1.782002 5 Li s 150 1.789369 8 H s - Vector 79 Occ=0.000000D+00 E= 3.281764D-01 + Vector 79 Occ=0.000000D+00 E= 3.281800D-01 MO Center= 2.9D-01, -4.5D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.868532 4 H s 32 3.846438 2 H s - 131 2.812269 7 Li s 73 -2.758396 5 Li s - 123 -1.359676 7 Li s 65 1.342863 5 Li s - 67 -1.333381 5 Li py 125 1.333828 7 Li py - 112 -1.281427 6 Li dxx 117 1.283096 6 Li dzz + 52 -3.861277 4 H s 32 3.839231 2 H s + 131 2.807315 7 Li s 73 -2.753579 5 Li s + 123 -1.357126 7 Li s 65 1.340350 5 Li s + 67 -1.330917 5 Li py 125 1.331355 7 Li py + 112 -1.280668 6 Li dxx 117 1.282302 6 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.285691D-01 + Vector 80 Occ=0.000000D+00 E= 3.285726D-01 MO Center= -3.1D-01, -4.6D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.260111 2 H s 52 -3.275753 4 H s - 131 2.496667 7 Li s 73 -2.451971 5 Li s - 24 1.231504 1 Li dxx 29 -1.233706 1 Li dzz - 123 -1.206501 7 Li s 65 1.194226 5 Li s - 67 -1.169758 5 Li py 125 1.172236 7 Li py + 32 3.269751 2 H s 52 -3.285436 4 H s + 131 2.504610 7 Li s 73 -2.459835 5 Li s + 24 1.233029 1 Li dxx 29 -1.235181 1 Li dzz + 123 -1.210038 7 Li s 65 1.197747 5 Li s + 67 -1.173234 5 Li py 125 1.175711 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.448367D-01 + Vector 81 Occ=0.000000D+00 E= 3.448585D-01 MO Center= -1.6D-02, -7.3D-01, -1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.713233 1 Li s 102 -20.793544 6 Li s - 7 -3.639899 1 Li px 95 -3.637693 6 Li px - 9 -3.576401 1 Li pz 97 -3.578528 6 Li pz - 26 -3.058250 1 Li dxz 114 3.069883 6 Li dxz - 15 2.945068 1 Li px 17 2.900911 1 Li pz + 14 20.746728 1 Li s 102 -20.827526 6 Li s + 7 -3.640398 1 Li px 95 -3.638180 6 Li px + 9 -3.576875 1 Li pz 97 -3.578977 6 Li pz + 26 -3.058852 1 Li dxz 114 3.070465 6 Li dxz + 15 2.950203 1 Li px 17 2.905971 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.514271D-01 + Vector 82 Occ=0.000000D+00 E= 3.514402D-01 MO Center= 1.4D-02, 1.0D+00, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.444434 5 Li s 131 -6.450327 7 Li s - 65 -2.544733 5 Li s 123 2.532741 7 Li s - 32 1.867198 2 H s 52 -1.869978 4 H s - 69 -1.658778 5 Li s 127 1.645157 7 Li s - 86 1.629377 5 Li dyy 144 -1.623778 7 Li dyy + 73 6.448754 5 Li s 131 -6.454698 7 Li s + 65 -2.544809 5 Li s 123 2.532699 7 Li s + 32 1.867326 2 H s 52 -1.870098 4 H s + 69 -1.659257 5 Li s 127 1.645553 7 Li s + 86 1.629577 5 Li dyy 144 -1.623925 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.674839D-01 + Vector 83 Occ=0.000000D+00 E= 3.674899D-01 MO Center= 2.7D-02, 1.5D+00, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.171356 5 Li s 127 4.174602 7 Li s - 65 2.708408 5 Li s 123 2.712496 7 Li s - 150 -2.450901 8 H s 149 2.424329 8 H s - 43 -2.410696 3 H s 42 2.313207 3 H s - 98 -1.958254 6 Li s 10 -1.902586 1 Li s + 69 4.173048 5 Li s 127 4.176401 7 Li s + 65 2.708246 5 Li s 123 2.712433 7 Li s + 150 -2.451704 8 H s 149 2.424389 8 H s + 43 -2.411549 3 H s 42 2.313220 3 H s + 98 -1.958844 6 Li s 10 -1.903160 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.844705D-01 - MO Center= 7.5D-03, 1.3D-01, -7.5D-03, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.844825D-01 + MO Center= 7.4D-03, 1.3D-01, -7.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.285579 7 Li s 73 5.255930 5 Li s - 32 1.930237 2 H s 52 -1.934413 4 H s - 75 -1.014388 5 Li py 133 1.010499 7 Li py - 67 -0.955110 5 Li py 125 0.951217 7 Li py - 9 -0.943282 1 Li pz 97 -0.945384 6 Li pz + 131 -5.290565 7 Li s 73 5.261337 5 Li s + 32 1.929331 2 H s 52 -1.933534 4 H s + 75 -1.015766 5 Li py 133 1.011820 7 Li py + 67 -0.954939 5 Li py 125 0.951140 7 Li py + 9 -0.943053 1 Li pz 97 -0.945209 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.857854D-01 + Vector 85 Occ=0.000000D+00 E= 3.857912D-01 MO Center= -4.7D-02, -1.2D+00, -5.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.283288 1 Li s 102 -10.690195 6 Li s - 98 -1.616477 6 Li s 10 1.439235 1 Li s - 16 1.380941 1 Li py 104 -1.339742 6 Li py - 15 1.275513 1 Li px 17 1.261022 1 Li pz - 99 1.195287 6 Li px 11 1.182525 1 Li px + 14 11.301828 1 Li s 102 -10.710484 6 Li s + 98 -1.615211 6 Li s 10 1.438415 1 Li s + 16 1.382712 1 Li py 104 -1.342011 6 Li py + 15 1.277936 1 Li px 17 1.263468 1 Li pz + 99 1.195563 6 Li px 11 1.182775 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.875787D-01 - MO Center= -3.5D-03, -9.6D-01, 3.2D-03, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.875914D-01 + MO Center= -3.5D-03, -9.6D-01, 3.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.128484 6 Li s 73 -6.196191 5 Li s - 131 -6.162855 7 Li s 14 5.926326 1 Li s - 6 -2.488668 1 Li s 94 -2.412396 6 Li s - 125 -1.754263 7 Li py 67 -1.744238 5 Li py - 10 -1.698189 1 Li s 98 -1.511628 6 Li s + 102 7.134692 6 Li s 73 -6.202025 5 Li s + 131 -6.169275 7 Li s 14 5.932660 1 Li s + 6 -2.488475 1 Li s 94 -2.412388 6 Li s + 125 -1.754246 7 Li py 67 -1.744291 5 Li py + 10 -1.698840 1 Li s 98 -1.512933 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.058861D-01 - MO Center= 1.4D-01, -1.5D+00, -6.6D-02, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.058915D-01 + MO Center= 1.4D-01, -1.5D+00, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.246438 6 Li s 10 3.011046 1 Li s - 94 -2.867426 6 Li s 102 2.655405 6 Li s - 6 2.603371 1 Li s 14 -2.351650 1 Li s - 112 1.824468 6 Li dxx 117 1.811926 6 Li dzz - 29 -1.684053 1 Li dzz 24 -1.674129 1 Li dxx + 98 -3.245906 6 Li s 10 3.011554 1 Li s + 94 -2.867431 6 Li s 102 2.658909 6 Li s + 6 2.604067 1 Li s 14 -2.355566 1 Li s + 112 1.824403 6 Li dxx 117 1.811892 6 Li dzz + 29 -1.684327 1 Li dzz 24 -1.674449 1 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.063455D-01 - MO Center= -1.0D-01, 7.6D-01, 9.3D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.063521D-01 + MO Center= -1.0D-01, 7.6D-01, 9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 0.978335 7 Li px 126 0.929288 7 Li pz - 68 -0.888084 5 Li pz 66 -0.877471 5 Li px - 120 -0.660806 7 Li px 122 -0.656380 7 Li pz - 62 0.627301 5 Li px 64 0.606362 5 Li pz - 130 -0.590932 7 Li pz 128 -0.581595 7 Li px + 124 0.978172 7 Li px 126 0.929121 7 Li pz + 68 -0.888168 5 Li pz 66 -0.877629 5 Li px + 120 -0.660744 7 Li px 122 -0.656300 7 Li pz + 62 0.627413 5 Li px 64 0.606439 5 Li pz + 130 -0.591010 7 Li pz 128 -0.581557 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.085936D-01 - MO Center= -8.8D-02, -5.0D-01, -7.6D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.085980D-01 + MO Center= -8.7D-02, -5.0D-01, -7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.495693 5 Li s 127 5.504430 7 Li s - 10 -3.550214 1 Li s 98 -3.275357 6 Li s - 14 2.383888 1 Li s 150 -2.375551 8 H s - 6 -2.316507 1 Li s 73 -2.164617 5 Li s - 131 -2.167604 7 Li s 52 2.128120 4 H s + 69 5.495361 5 Li s 127 5.504234 7 Li s + 10 -3.549747 1 Li s 98 -3.275984 6 Li s + 14 2.385304 1 Li s 150 -2.375234 8 H s + 6 -2.316111 1 Li s 73 -2.166245 5 Li s + 131 -2.170067 7 Li s 52 2.128168 4 H s - Vector 90 Occ=0.000000D+00 E= 4.112213D-01 + Vector 90 Occ=0.000000D+00 E= 4.112352D-01 MO Center= -6.6D-03, -7.9D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.131109 2 H s 52 -3.116360 4 H s - 73 2.050850 5 Li s 131 -2.053790 7 Li s - 9 -1.824814 1 Li pz 97 -1.806620 6 Li pz - 7 1.793084 1 Li px 95 1.779208 6 Li px - 33 -1.697448 2 H s 53 1.676313 4 H s + 32 3.131168 2 H s 52 -3.116235 4 H s + 73 2.053414 5 Li s 131 -2.056544 7 Li s + 9 -1.824928 1 Li pz 97 -1.806701 6 Li pz + 7 1.793163 1 Li px 95 1.779330 6 Li px + 33 -1.697468 2 H s 53 1.676193 4 H s - Vector 91 Occ=0.000000D+00 E= 4.208514D-01 + Vector 91 Occ=0.000000D+00 E= 4.208556D-01 MO Center= 5.4D-02, 1.7D+00, 6.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.113510 3 H s 149 -4.682884 8 H s - 43 -4.602523 3 H s 150 4.154179 8 H s - 41 -1.118539 3 H s 148 1.050102 8 H s - 112 0.893048 6 Li dxx 117 0.880302 6 Li dzz - 7 -0.856989 1 Li px 9 -0.840470 1 Li pz + 42 5.113490 3 H s 149 -4.683284 8 H s + 43 -4.602654 3 H s 150 4.154184 8 H s + 41 -1.118549 3 H s 148 1.050127 8 H s + 112 0.892892 6 Li dxx 117 0.880142 6 Li dzz + 7 -0.857103 1 Li px 9 -0.840582 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.263978D-01 + Vector 92 Occ=0.000000D+00 E= 4.264079D-01 MO Center= 5.5D-02, -7.8D-01, 5.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.279084 6 Li s 73 -1.909217 5 Li s - 131 -1.904226 7 Li s 149 -1.582539 8 H s - 14 1.522805 1 Li s 96 -1.411474 6 Li py - 8 -1.236608 1 Li py 68 1.048283 5 Li pz - 124 1.034348 7 Li px 126 -0.847521 7 Li pz + 102 2.283195 6 Li s 73 -1.912452 5 Li s + 131 -1.907652 7 Li s 149 -1.581618 8 H s + 14 1.525515 1 Li s 96 -1.411758 6 Li py + 8 -1.236709 1 Li py 68 1.048133 5 Li pz + 124 1.034205 7 Li px 126 -0.847384 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.453252D-01 + Vector 93 Occ=0.000000D+00 E= 4.453343D-01 MO Center= -9.8D-02, -3.0D-02, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.473381 1 Li s 102 -4.480100 6 Li s - 8 -2.089861 1 Li py 26 1.876450 1 Li dxz - 114 -1.884592 6 Li dxz 96 1.819429 6 Li py - 6 1.338580 1 Li s 66 -1.292162 5 Li px - 126 -1.276612 7 Li pz 95 1.225492 6 Li px + 14 4.481169 1 Li s 102 -4.487876 6 Li s + 8 -2.089861 1 Li py 26 1.876122 1 Li dxz + 114 -1.884254 6 Li dxz 96 1.819415 6 Li py + 6 1.338461 1 Li s 66 -1.292187 5 Li px + 126 -1.276622 7 Li pz 95 1.225172 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.565071D-01 + Vector 94 Occ=0.000000D+00 E= 4.565147D-01 MO Center= 3.5D-03, -9.4D-01, -4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.442727 4 H s 33 4.362462 2 H s - 52 -3.868894 4 H s 32 -3.786881 2 H s - 14 2.386028 1 Li s 102 2.194702 6 Li s - 131 -2.168504 7 Li s 73 -2.105785 5 Li s - 10 -1.934752 1 Li s 98 -1.899616 6 Li s + 53 4.443208 4 H s 33 4.362961 2 H s + 52 -3.869292 4 H s 32 -3.787289 2 H s + 14 2.390000 1 Li s 102 2.198444 6 Li s + 131 -2.172217 7 Li s 73 -2.109494 5 Li s + 10 -1.935485 1 Li s 98 -1.900282 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.608779D-01 + Vector 95 Occ=0.000000D+00 E= 4.608812D-01 MO Center= -4.8D-02, -1.1D+00, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.029632 2 H s 53 -2.911124 4 H s - 32 -2.534385 2 H s 52 2.432082 4 H s - 73 -2.032069 5 Li s 131 1.990235 7 Li s - 67 1.710059 5 Li py 125 -1.679896 7 Li py - 86 -1.495163 5 Li dyy 144 1.482138 7 Li dyy + 33 3.029997 2 H s 53 -2.911509 4 H s + 32 -2.535383 2 H s 52 2.433093 4 H s + 73 -2.037322 5 Li s 131 1.995643 7 Li s + 67 1.710155 5 Li py 125 -1.680011 7 Li py + 86 -1.495252 5 Li dyy 144 1.482247 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.726343D-01 + Vector 96 Occ=0.000000D+00 E= 4.726396D-01 MO Center= -1.3D-02, -1.0D+00, -2.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.020395 6 Li pz 9 -2.001834 1 Li pz - 95 -1.986801 6 Li px 7 1.972434 1 Li px - 116 1.155666 6 Li dyz 113 -1.127993 6 Li dxy - 28 -1.065991 1 Li dyz 25 1.060506 1 Li dxy - 124 -1.000190 7 Li px 66 0.983661 5 Li px + 97 2.020389 6 Li pz 9 -2.001775 1 Li pz + 95 -1.986792 6 Li px 7 1.972386 1 Li px + 116 1.155648 6 Li dyz 113 -1.127983 6 Li dxy + 28 -1.065920 1 Li dyz 25 1.060438 1 Li dxy + 124 -1.000254 7 Li px 66 0.983662 5 Li px - Vector 97 Occ=0.000000D+00 E= 4.996994D-01 + Vector 97 Occ=0.000000D+00 E= 4.996967D-01 MO Center= 6.3D-03, 6.6D-01, 8.8D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.173782 5 Li s 123 2.164070 7 Li s - 69 -1.687149 5 Li s 127 -1.689686 7 Li s - 86 -1.657926 5 Li dyy 144 -1.648065 7 Li dyy - 32 1.528267 2 H s 52 1.518537 4 H s - 88 -1.352742 5 Li dzz 141 -1.343903 7 Li dxx + 65 2.173669 5 Li s 123 2.163953 7 Li s + 69 -1.686142 5 Li s 127 -1.688689 7 Li s + 86 -1.657873 5 Li dyy 144 -1.648008 7 Li dyy + 32 1.528364 2 H s 52 1.518655 4 H s + 88 -1.352676 5 Li dzz 141 -1.343838 7 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.323249D-01 + Vector 98 Occ=0.000000D+00 E= 5.323244D-01 MO Center= 2.0D-02, -3.3D-01, 1.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.424596 6 Li s 14 8.235399 1 Li s - 95 -4.018243 6 Li px 7 -3.992238 1 Li px - 9 -3.938347 1 Li pz 97 -3.940873 6 Li pz - 112 3.157119 6 Li dxx 24 -3.100427 1 Li dxx - 117 3.110155 6 Li dzz 29 -3.063698 1 Li dzz + 102 -8.427984 6 Li s 14 8.238450 1 Li s + 95 -4.018327 6 Li px 7 -3.992307 1 Li px + 9 -3.938410 1 Li pz 97 -3.940955 6 Li pz + 112 3.157096 6 Li dxx 24 -3.100398 1 Li dxx + 117 3.110133 6 Li dzz 29 -3.063667 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.044296D-01 + MO Center= 3.6D-03, 4.7D-01, 6.8D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.091104 5 Li s 131 -4.105924 7 Li s + 65 2.982061 5 Li s 123 -2.980425 7 Li s + 86 -2.195887 5 Li dyy 144 2.187451 7 Li dyy + 67 2.016203 5 Li py 125 -2.005471 7 Li py + 146 1.833825 7 Li dzz 83 -1.813712 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.616797D-01 + MO Center= 2.7D-02, 1.1D+00, 2.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.063580 4 H s 32 2.051674 2 H s + 73 1.699299 5 Li s 131 -1.693384 7 Li s + 33 -1.376722 2 H s 53 1.377001 4 H s + 65 1.108277 5 Li s 123 -1.104606 7 Li s + 85 1.036670 5 Li dxz 143 -1.028791 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.823356D-01 + MO Center= -1.7D-02, -7.7D-02, -1.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.033651 1 Li s 73 -4.672787 5 Li s + 131 -4.686419 7 Li s 102 4.450057 6 Li s + 6 3.129790 1 Li s 126 -3.105089 7 Li pz + 94 3.056847 6 Li s 96 -3.060184 6 Li py + 8 -3.032567 1 Li py 66 -3.044439 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.349714D-01 + MO Center= 2.0D-02, 5.4D-01, 1.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.175735 3 H s 94 2.048410 6 Li s + 149 2.043922 8 H s 6 1.941091 1 Li s + 126 1.871543 7 Li pz 66 1.839827 5 Li px + 68 -1.828403 5 Li pz 124 -1.802071 7 Li px + 146 -1.583016 7 Li dzz 65 1.572924 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.640575D-01 + MO Center= -1.9D-02, -8.6D-01, -1.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.377051 4 H s 32 2.357428 2 H s + 123 1.432697 7 Li s 65 -1.405856 5 Li s + 29 -0.718686 1 Li dzz 112 -0.722071 6 Li dxx + 24 0.714585 1 Li dxx 117 0.714196 6 Li dzz + 97 -0.641212 6 Li pz 7 0.630026 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.935064D-01 + MO Center= -3.2D-02, -8.5D-01, 8.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.632951 1 Li s 102 -2.509185 6 Li s + 94 2.256573 6 Li s 6 -2.183866 1 Li s + 98 -1.666072 6 Li s 10 1.565606 1 Li s + 43 -1.206663 3 H s 150 1.209201 8 H s + 9 -1.007172 1 Li pz 7 -0.996738 1 Li px + + Vector 105 Occ=0.000000D+00 E= 8.028377D-01 + MO Center= -3.4D-03, -1.0D+00, -4.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.967373 6 Li pz 7 0.948329 1 Li px + 29 -0.946554 1 Li dzz 9 -0.941208 1 Li pz + 24 0.943441 1 Li dxx 95 -0.932356 6 Li px + 112 0.928439 6 Li dxx 117 -0.921792 6 Li dzz + 57 0.656795 4 H px 59 0.641950 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.330120D-01 + MO Center= 1.9D-02, 9.1D-01, 2.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.363554 1 Li s 73 -1.317311 5 Li s + 102 1.319329 6 Li s 131 -1.321269 7 Li s + 32 -1.107139 2 H s 52 -1.110505 4 H s + 6 1.094403 1 Li s 67 -1.089170 5 Li py + 8 -1.079525 1 Li py 125 -1.080172 7 Li py + + Vector 107 Occ=0.000000D+00 E= 8.645066D-01 + MO Center= 2.3D-02, 1.6D+00, 3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.872548 3 H pz 47 0.859646 3 H px + 156 0.845007 8 H pz 154 -0.832268 8 H px + 88 0.461377 5 Li dzz 141 -0.459272 7 Li dxx + 146 0.361600 7 Li dzz 83 -0.358004 5 Li dxx + 66 0.332390 5 Li px 126 -0.333270 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.792228D-01 + MO Center= 2.3D-01, -3.2D-01, -2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.967601 5 Li s 123 1.307143 7 Li s + 6 -1.044768 1 Li s 67 -1.010615 5 Li py + 94 -1.006902 6 Li s 73 -0.933542 5 Li s + 33 -0.917576 2 H s 52 -0.737359 4 H s + 58 -0.694594 4 H py 32 0.647382 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.802077D-01 + MO Center= -2.3D-01, -3.1D-01, 2.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.122850 2 H s 52 -3.105790 4 H s + 123 -1.851031 7 Li s 131 1.515384 7 Li s + 125 1.414088 7 Li py 73 -1.234042 5 Li s + 65 1.109897 5 Li s 67 -1.097700 5 Li py + 124 -0.971510 7 Li px 126 0.969402 7 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.505016D-01 + MO Center= 3.0D-03, 8.5D-01, 6.8D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.414704 6 Li s 14 7.210662 1 Li s + 7 -2.081695 1 Li px 9 -2.055560 1 Li pz + 95 -2.012267 6 Li px 97 -1.973490 6 Li pz + 42 1.518893 3 H s 149 -1.269426 8 H s + 96 1.248511 6 Li py 112 1.238241 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.743891D-01 + MO Center= 3.5D-02, -2.7D-01, 3.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.996925 2 H s 52 3.001238 4 H s + 123 -1.948272 7 Li s 65 -1.936616 5 Li s + 149 1.412776 8 H s 42 1.241324 3 H s + 95 0.844936 6 Li px 97 0.829208 6 Li pz + 150 -0.830962 8 H s 43 -0.809562 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.131669D+00 + MO Center= 1.9D-02, 8.7D-01, 2.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.719833 1 Li s 102 -2.675854 6 Li s + 41 2.605494 3 H s 148 -2.589284 8 H s + 94 -1.760655 6 Li s 6 1.722876 1 Li s + 149 -1.290303 8 H s 10 1.267140 1 Li s + 42 1.251275 3 H s 154 1.252658 8 H px + + Vector 113 Occ=0.000000D+00 E= 1.150752D+00 + MO Center= -2.0D-03, 5.3D-01, -7.2D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.814812 5 Li dxy 139 -0.793775 7 Li dyz + 136 -0.788553 7 Li dxy 81 0.779872 5 Li dyz + 84 -0.698206 5 Li dxy 142 0.682771 7 Li dxy + 145 0.679692 7 Li dyz 87 -0.675013 5 Li dyz + 9 -0.494400 1 Li pz 7 0.487386 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.161625D+00 + MO Center= -1.8D-02, 2.6D-01, -1.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.360234 1 Li s 98 -2.314370 6 Li s + 6 1.210481 1 Li s 94 -1.095704 6 Li s + 78 0.866573 5 Li dxy 139 0.849514 7 Li dyz + 136 0.834785 7 Li dxy 81 0.816002 5 Li dyz + 102 -0.727719 6 Li s 150 0.663572 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.165148D+00 + MO Center= 1.3D-02, -2.9D-01, -6.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.814417 5 Li s 123 -2.791557 7 Li s + 73 -1.900728 5 Li s 131 1.892223 7 Li s + 69 1.781597 5 Li s 127 -1.750228 7 Li s + 83 -0.741723 5 Li dxx 110 -0.739279 6 Li dyz + 88 -0.725163 5 Li dzz 141 0.725945 7 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.171267D+00 + MO Center= -2.2D-03, -4.7D-01, 1.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.507689 7 Li s 69 -2.486966 5 Li s + 94 2.403473 6 Li s 123 -2.391762 7 Li s + 6 2.357487 1 Li s 65 -2.357354 5 Li s + 98 2.169915 6 Li s 10 2.072314 1 Li s + 131 1.430247 7 Li s 14 -1.407663 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.180582D+00 + MO Center= -3.4D-03, 3.5D-01, 3.2D-04, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.517167 1 Li dyz 19 0.508148 1 Li dxy + 82 0.493552 5 Li dzz 110 0.492693 6 Li dyz + 135 -0.492777 7 Li dxx 107 -0.486951 6 Li dxy + 77 -0.484136 5 Li dxx 140 0.481697 7 Li dzz + 136 -0.420603 7 Li dxy 78 0.415818 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.192617D+00 + MO Center= 3.6D-02, 7.7D-01, -3.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.179988 4 H s 33 1.138502 2 H s + 65 0.940199 5 Li s 123 -0.934402 7 Li s + 79 0.790368 5 Li dxz 137 -0.762571 7 Li dxz + 80 -0.656463 5 Li dyy 138 0.648698 7 Li dyy + 83 -0.616932 5 Li dxx 88 -0.616985 5 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.200822D+00 + MO Center= -2.7D-02, 6.2D-01, 4.6D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.735934 7 Li s 69 1.712384 5 Li s + 43 -1.348881 3 H s 150 -1.330896 8 H s + 33 -1.288188 2 H s 53 -1.255893 4 H s + 14 -1.207145 1 Li s 73 1.050245 5 Li s + 131 1.037262 7 Li s 137 1.013038 7 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.210232D+00 + MO Center= -2.3D-02, -6.9D-01, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.097191 1 Li s 94 -2.954686 6 Li s + 27 -1.312389 1 Li dyy 115 1.258298 6 Li dyy + 10 1.215976 1 Li s 98 -1.196753 6 Li s + 26 0.821627 1 Li dxz 114 -0.817312 6 Li dxz + 18 -0.771869 1 Li dxx 23 -0.773472 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.212785D+00 + MO Center= 2.8D-03, -6.7D-01, 6.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.808152 1 Li dyz 107 -0.797504 6 Li dxy + 110 0.793076 6 Li dyz 19 0.782060 1 Li dxy + 116 -0.731117 6 Li dyz 113 0.726669 6 Li dxy + 28 0.716382 1 Li dyz 25 -0.701877 1 Li dxy + 9 0.446475 1 Li pz 95 0.437350 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.235215D+00 + MO Center= -2.3D-01, -5.1D-01, -4.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.193461 6 Li s 53 1.968331 4 H s + 6 1.803754 1 Li s 33 1.762849 2 H s + 98 -1.271998 6 Li s 73 -1.043236 5 Li s + 131 -1.029019 7 Li s 52 -1.021609 4 H s + 32 -0.986998 2 H s 21 -0.908575 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.236692D+00 + MO Center= -1.2D-01, 3.0D-01, 9.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.208445 2 H s 137 1.047407 7 Li dxz + 143 -1.011572 7 Li dxz 79 -0.977594 5 Li dxz + 85 0.927285 5 Li dxz 53 -0.854090 4 H s + 65 -0.781015 5 Li s 123 0.631858 7 Li s + 69 -0.591086 5 Li s 127 0.579285 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.239269D+00 + MO Center= 2.5D-01, -1.2D+00, 2.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.832115 6 Li s 6 -3.447911 1 Li s + 14 3.224722 1 Li s 102 -2.674270 6 Li s + 10 -1.659962 1 Li s 114 1.534805 6 Li dxz + 26 -1.408296 1 Li dxz 95 -1.320899 6 Li px + 108 -1.317790 6 Li dxz 97 -1.305002 6 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.262955D+00 + MO Center= -9.4D-02, -1.4D-01, -9.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.787369 5 Li s 123 3.777416 7 Li s + 94 3.321040 6 Li s 6 3.267633 1 Li s + 102 1.606614 6 Li s 112 -1.572045 6 Li dxx + 117 -1.561033 6 Li dzz 24 -1.513383 1 Li dxx + 29 -1.508340 1 Li dzz 115 -1.499585 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.277824D+00 + MO Center= 1.3D-01, -6.6D-01, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.213125 1 Li s 102 -5.959174 6 Li s + 7 -1.316061 1 Li px 9 -1.303346 1 Li pz + 149 -1.256427 8 H s 95 -1.209502 6 Li px + 97 -1.182621 6 Li pz 42 1.137845 3 H s + 25 -1.125441 1 Li dxy 8 -1.119509 1 Li py + + Vector 127 Occ=0.000000D+00 E= 1.285746D+00 + MO Center= -2.3D-02, -5.0D-01, -1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.966363 1 Li s 94 0.889331 6 Li s + 98 -0.817241 6 Li s 10 -0.771115 1 Li s + 65 0.727007 5 Li s 123 0.727158 7 Li s + 69 0.720998 5 Li s 127 0.715934 7 Li s + 138 -0.697615 7 Li dyy 80 -0.690986 5 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.302378D+00 + MO Center= -4.6D-02, -9.2D-01, -5.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.576815 1 Li dxx 23 -0.576195 1 Li dzz + 106 0.565226 6 Li dxx 111 -0.567938 6 Li dzz + 22 -0.397051 1 Li dyz 19 0.391105 1 Li dxy + 78 0.370880 5 Li dxy 139 -0.365844 7 Li dyz + 110 0.351740 6 Li dyz 107 -0.344175 6 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.312534D+00 + MO Center= 2.2D-02, -1.6D-01, 1.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.769274 5 Li s 123 -2.774026 7 Li s + 83 -1.151146 5 Li dxx 146 1.148726 7 Li dzz + 88 -1.132692 5 Li dzz 141 1.130397 7 Li dxx + 86 -1.046238 5 Li dyy 144 1.046529 7 Li dyy + 80 -0.971578 5 Li dyy 138 0.965656 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.361889D+00 + MO Center= -3.4D-03, -4.4D-01, 6.5D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.388891 5 Li s 127 2.393061 7 Li s + 6 -2.141015 1 Li s 102 1.975549 6 Li s + 131 -1.857771 7 Li s 73 -1.836966 5 Li s + 94 -1.806260 6 Li s 14 1.741576 1 Li s + 98 -1.736306 6 Li s 10 -1.721729 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.370155D+00 + MO Center= -1.2D-02, -8.6D-01, -2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.223386 5 Li s 123 -2.227852 7 Li s + 73 -1.261248 5 Li s 131 1.242039 7 Li s + 53 -0.828199 4 H s 33 0.821593 2 H s + 144 0.715494 7 Li dyy 86 -0.708809 5 Li dyy + 141 0.645388 7 Li dxx 146 0.638274 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.383830D+00 + MO Center= 3.3D-02, 1.4D+00, 3.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.194286 8 H s 41 4.105336 3 H s + 94 -2.307002 6 Li s 47 2.198640 3 H px + 154 2.189831 8 H px 49 2.164292 3 H pz + 156 2.158227 8 H pz 14 2.030512 1 Li s + 43 -1.988522 3 H s 149 -1.877370 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.540498D+00 + MO Center= -5.1D-03, 1.2D-01, -4.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.151521 5 Li s 123 12.900108 7 Li s + 6 10.089726 1 Li s 94 9.518190 6 Li s + 83 -4.583332 5 Li dxx 88 -4.591905 5 Li dzz + 86 -4.516222 5 Li dyy 141 -4.499914 7 Li dxx + 146 -4.512120 7 Li dzz 144 -4.427766 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.545890D+00 + MO Center= -7.3D-03, 9.8D-01, 3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.886459 7 Li s 65 16.715102 5 Li s + 144 5.799429 7 Li dyy 86 -5.746422 5 Li dyy + 146 5.631618 7 Li dzz 141 5.600712 7 Li dxx + 83 -5.561847 5 Li dxx 88 -5.546129 5 Li dzz + 119 2.890807 7 Li s 61 -2.860969 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.608533D+00 + MO Center= -2.2D-02, -5.6D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.148691 1 Li s 94 14.040559 6 Li s + 65 -10.031523 5 Li s 123 -10.072611 7 Li s + 27 -5.249837 1 Li dyy 115 -5.258313 6 Li dyy + 24 -5.055483 1 Li dxx 29 -5.058641 1 Li dzz + 112 -4.981529 6 Li dxx 117 -4.978544 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.617562D+00 + MO Center= -1.7D-03, -1.4D+00, -8.7D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.524137 6 Li s 6 16.115967 1 Li s + 112 6.428898 6 Li dxx 117 6.402617 6 Li dzz + 24 -6.325906 1 Li dxx 29 -6.305771 1 Li dzz + 115 5.930902 6 Li dyy 14 5.853620 1 Li s + 27 -5.762227 1 Li dyy 102 -5.783147 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.307028D+00 + MO Center= 4.8D-02, 1.7D+00, 5.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.846018 3 H s 148 -3.856042 8 H s + 42 -2.093489 3 H s 149 2.051382 8 H s + 43 1.722382 3 H s 150 -1.690753 8 H s + 40 -1.147850 3 H s 147 1.151242 8 H s + 47 0.811775 3 H px 154 0.810738 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.378003D+00 + MO Center= -2.9D-02, -9.2D-01, -8.2D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.419004 2 H s 52 2.391593 4 H s + 33 -1.933705 2 H s 31 -1.918427 2 H s + 53 -1.916006 4 H s 51 -1.897169 4 H s + 102 -1.199396 6 Li s 14 -1.158176 1 Li s + 30 1.156797 2 H s 73 1.150830 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.393353D+00 + MO Center= -6.9D-03, -9.9D-01, -3.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.723561 4 H s 32 2.687425 2 H s + 51 1.936241 4 H s 31 -1.911191 2 H s + 53 1.555013 4 H s 33 -1.533272 2 H s + 131 -1.187387 7 Li s 73 1.174040 5 Li s + 50 -1.163499 4 H s 30 1.148740 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.410269D+00 + MO Center= 4.1D-02, 1.7D+00, 5.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.060117 5 Li s 127 -2.057583 7 Li s + 43 1.900612 3 H s 150 1.785503 8 H s + 42 -1.647546 3 H s 41 1.631114 3 H s + 148 1.607982 8 H s 149 -1.613498 8 H s + 65 -1.490442 5 Li s 123 -1.492007 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.261648D+00 + MO Center= 4.6D-02, 1.7D+00, 5.4D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.861413 8 H s 41 0.852025 3 H s + 69 -0.818797 5 Li s 127 -0.819291 7 Li s + 65 0.795279 5 Li s 123 0.795244 7 Li s + 43 0.691054 3 H s 150 0.648609 8 H s + 44 0.522476 3 H px 10 0.517077 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.590828D+00 + MO Center= 3.5D-02, 1.4D+00, 4.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.265047 1 Li s 94 1.214233 6 Li s + 42 1.139621 3 H s 149 1.120291 8 H s + 45 0.829275 3 H py 152 0.814303 8 H py + 14 -0.745871 1 Li s 73 0.693731 5 Li s + 131 0.697035 7 Li s 126 0.655283 7 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.606199D+00 + MO Center= 4.5D-02, 1.6D+00, 5.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.622817 3 H pz 153 -0.624993 8 H pz + 44 0.614440 3 H px 151 0.614501 8 H px + 65 0.477457 5 Li s 123 -0.479722 7 Li s + 49 0.442902 3 H pz 156 0.444439 8 H pz + 47 -0.437671 3 H px 154 -0.436639 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.808651D+00 + MO Center= -1.7D-02, -6.2D-01, -7.2D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.542187 1 Li s 102 -1.513378 6 Li s + 98 -0.778066 6 Li s 10 0.743440 1 Li s + 6 -0.720422 1 Li s 94 0.688836 6 Li s + 34 0.589198 2 H px 54 0.586423 4 H px + 36 0.580627 2 H pz 56 0.575882 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.820944D+00 + MO Center= -2.0D-02, -8.8D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.450907 2 H s 52 -1.451867 4 H s + 123 -0.860732 7 Li s 65 0.855859 5 Li s + 35 -0.583450 2 H py 55 0.579982 4 H py + 56 0.492078 4 H pz 34 -0.483013 2 H px + 36 0.471505 2 H pz 38 0.464401 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.865032D+00 + MO Center= -1.5D-02, -9.8D-01, -2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.653047 2 H px 54 -0.645040 4 H px + 56 -0.645531 4 H pz 36 0.631752 2 H pz + 37 -0.514154 2 H px 57 0.507911 4 H px + 59 0.508292 4 H pz 39 -0.497431 2 H pz + 97 0.371033 6 Li pz 9 -0.363862 1 Li pz + + Vector 147 Occ=0.000000D+00 E= 3.898281D+00 + MO Center= 3.9D-02, 1.1D+00, 4.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.578780 8 H pz 151 -0.570293 8 H px + 46 -0.555306 3 H pz 44 0.547159 3 H px + 156 -0.481794 8 H pz 154 0.474724 8 H px + 49 0.463611 3 H pz 47 -0.456804 3 H px + 35 -0.334038 2 H py 55 0.333559 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.900758D+00 + MO Center= -3.5D-02, -3.6D-01, 5.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.631950 2 H py 55 -0.612629 4 H py + 38 -0.534448 2 H py 58 0.517640 4 H py + 125 -0.424457 7 Li py 67 0.410068 5 Li py + 34 -0.375735 2 H px 56 0.376288 4 H pz + 131 -0.376016 7 Li s 73 0.362316 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.903371D+00 + MO Center= -1.4D-03, -7.5D-01, -4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.180583 2 H s 52 1.177287 4 H s + 65 -0.970476 5 Li s 123 -0.967936 7 Li s + 55 -0.890370 4 H py 35 -0.874119 2 H py + 58 0.758137 4 H py 38 0.744745 2 H py + 67 0.577247 5 Li py 125 0.562968 7 Li py + + Vector 150 Occ=0.000000D+00 E= 3.956388D+00 + MO Center= 1.6D-02, 1.2D+00, 2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.877764 1 Li s 102 -3.789380 6 Li s + 7 -1.094747 1 Li px 9 -1.079731 1 Li pz + 95 -0.899370 6 Li px 97 -0.883767 6 Li pz + 45 0.860615 3 H py 152 -0.806582 8 H py + 48 -0.783219 3 H py 24 -0.722664 1 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.966563D+00 + MO Center= 1.3D-02, -8.1D-01, 2.3D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.196419 6 Li s 32 1.141517 2 H s + 52 1.147206 4 H s 95 0.700666 6 Li px + 97 0.686935 6 Li pz 56 -0.672043 4 H pz + 34 -0.660368 2 H px 6 -0.643847 1 Li s + 59 0.603344 4 H pz 37 0.592942 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.336949D+00 + MO Center= 1.4D-01, 9.1D-01, -1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.307833 5 Li s 123 -3.047802 7 Li s + 60 -1.190750 5 Li s 118 1.094643 7 Li s + 61 0.950219 5 Li s 119 -0.872010 7 Li s + 83 -0.862719 5 Li dxx 86 -0.862741 5 Li dyy + 88 -0.863712 5 Li dzz 141 0.803932 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.338358D+00 + MO Center= -1.2D-01, 8.9D-01, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.232486 7 Li s 65 2.967035 5 Li s + 118 -1.198365 7 Li s 60 -1.102630 5 Li s + 119 0.977475 7 Li s 61 0.900981 5 Li s + 144 -0.816690 7 Li dyy 138 -0.753895 7 Li dyy + 86 -0.747251 5 Li dyy 135 -0.738988 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.345832D+00 + MO Center= -2.6D-02, -1.3D+00, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.136051 1 Li s 94 -3.117375 6 Li s + 1 -1.148884 1 Li s 89 1.144850 6 Li s + 2 0.947502 1 Li s 90 -0.944778 6 Li s + 27 -0.703042 1 Li dyy 115 0.694691 6 Li dyy + 18 -0.688957 1 Li dxx 21 -0.689598 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.412964D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.122757 6 Li s 6 3.102933 1 Li s + 1 -1.126765 1 Li s 89 -1.131583 6 Li s + 2 0.908613 1 Li s 90 0.912069 6 Li s + 112 -0.810505 6 Li dxx 117 -0.810749 6 Li dzz + 24 -0.806242 1 Li dxx 29 -0.806061 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.656643D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.289580 3 H s 149 -1.292698 8 H s + 41 1.131225 3 H s 148 -1.136049 8 H s + 47 0.938780 3 H px 154 0.942240 8 H px + 49 0.924328 3 H pz 156 0.928498 8 H pz + 43 -0.894108 3 H s 150 0.871688 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.789186D+00 + Vector 1 Occ=1.000000D+00 E=-1.789184D+00 MO Center= 1.6D+00, 9.2D-01, -1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587165 5 Li s 61 0.434661 5 Li s + 60 0.587165 5 Li s 61 0.434662 5 Li s + 65 0.093536 5 Li s 83 -0.040756 5 Li dxx + 88 -0.040776 5 Li dzz 86 -0.040239 5 Li dyy + 131 0.026596 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789069D+00 + Vector 2 Occ=1.000000D+00 E=-1.789067D+00 MO Center= -1.6D+00, 9.0D-01, 1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587158 7 Li s 119 0.434691 7 Li s + 118 0.587159 7 Li s 119 0.434691 7 Li s + 123 0.093499 7 Li s 141 -0.040522 7 Li dxx + 146 -0.040692 7 Li dzz 144 -0.040176 7 Li dyy + 73 0.028022 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761513D+00 + Vector 3 Occ=1.000000D+00 E=-1.761512D+00 MO Center= -8.2D-01, -1.3D+00, -8.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.545693 1 Li s 2 0.402946 1 Li s - 89 0.217013 6 Li s 90 0.161116 6 Li s + 1 0.545648 1 Li s 2 0.402913 1 Li s + 89 0.217126 6 Li s 90 0.161200 6 Li s + 6 0.092521 1 Li s 24 -0.041292 1 Li dxx + 29 -0.041270 1 Li dzz 27 -0.040780 1 Li dyy + 94 0.037345 6 Li s 102 -0.027818 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761301D+00 + Vector 4 Occ=1.000000D+00 E=-1.761299D+00 MO Center= 7.7D-01, -1.3D+00, 7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.545846 6 Li s 90 0.402183 6 Li s - 1 -0.217405 1 Li s 2 -0.159315 1 Li s + 89 0.545801 6 Li s 90 0.402150 6 Li s + 1 -0.217518 1 Li s 2 -0.159399 1 Li s + 94 0.092369 6 Li s 112 -0.044354 6 Li dxx + 117 -0.044214 6 Li dzz 115 -0.041667 6 Li dyy + 6 -0.036187 1 Li s 98 0.033061 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.245359D-01 + Vector 5 Occ=1.000000D+00 E=-4.245351D-01 MO Center= 4.5D-02, 1.7D+00, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.241321 3 H s 148 0.240598 8 H s - 42 0.186196 3 H s 149 0.185961 8 H s - 40 0.172948 3 H s 147 0.172931 8 H s + 42 0.186191 3 H s 149 0.185957 8 H s + 40 0.172950 3 H s 147 0.172933 8 H s + 69 0.112580 5 Li s 127 0.112611 7 Li s + 65 0.106539 5 Li s 123 0.106509 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.843955D-01 + Vector 6 Occ=1.000000D+00 E=-2.843966D-01 MO Center= -1.8D-02, -9.3D-01, -2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252024 2 H s 52 0.252634 4 H s - 6 0.175910 1 Li s 31 0.175745 2 H s - 51 0.176079 4 H s 94 0.175541 6 Li s + 32 0.252025 2 H s 52 0.252636 4 H s + 6 0.175908 1 Li s 31 0.175746 2 H s + 51 0.176081 4 H s 94 0.175539 6 Li s + 30 0.116160 2 H s 50 0.116359 4 H s + 65 0.103272 5 Li s 123 0.103237 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.537137D-01 + Vector 7 Occ=1.000000D+00 E=-2.537126D-01 MO Center= -2.1D-02, -9.2D-01, -2.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.303414 2 H s 52 -0.303249 4 H s - 31 0.197146 2 H s 51 -0.196886 4 H s - 65 -0.158851 5 Li s 123 0.159111 7 Li s + 32 0.303423 2 H s 52 -0.303257 4 H s + 31 0.197147 2 H s 51 -0.196886 4 H s + 65 -0.158850 5 Li s 123 0.159111 7 Li s + 30 0.127477 2 H s 50 -0.127291 4 H s + 61 0.057892 5 Li s 119 -0.058040 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.586837D-01 + Vector 8 Occ=0.000000D+00 E=-1.586828D-01 MO Center= 2.8D-01, 1.7D+00, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.447518 5 Li s 127 0.384364 7 Li s - 65 0.275102 5 Li s 123 0.236137 7 Li s + 69 0.447503 5 Li s 127 0.384330 7 Li s + 65 0.275126 5 Li s 123 0.236143 7 Li s + 67 0.147634 5 Li py 125 0.121961 7 Li py + 66 0.119074 5 Li px 68 -0.117941 5 Li pz + 126 0.107298 7 Li pz 124 -0.103462 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.580132D-01 + Vector 9 Occ=0.000000D+00 E=-1.580126D-01 MO Center= -2.5D-01, 1.8D+00, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.519563 7 Li s 69 -0.464937 5 Li s - 123 0.314672 7 Li s 65 -0.282218 5 Li s - 125 0.196636 7 Li py 67 -0.180435 5 Li py + 127 0.519461 7 Li s 69 -0.464808 5 Li s + 123 0.314697 7 Li s 65 -0.282226 5 Li s + 125 0.196617 7 Li py 67 -0.180414 5 Li py + 131 0.120449 7 Li s 126 0.116822 7 Li pz + 73 -0.114671 5 Li s 124 -0.107774 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.473334D-01 + Vector 10 Occ=0.000000D+00 E=-1.473317D-01 MO Center= 2.6D-02, -4.2D-01, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.483020 3 H s 150 -0.483941 8 H s - 6 0.271220 1 Li s 94 -0.270890 6 Li s - 10 0.234397 1 Li s 98 -0.232633 6 Li s + 43 0.482971 3 H s 150 -0.483874 8 H s + 6 0.271254 1 Li s 94 -0.270928 6 Li s + 10 0.233718 1 Li s 98 -0.231921 6 Li s + 26 0.112585 1 Li dxz 114 -0.111313 6 Li dxz + 11 -0.097961 1 Li px 99 -0.097770 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.346158D-01 + Vector 11 Occ=0.000000D+00 E=-1.346154D-01 MO Center= -6.6D-02, -2.2D+00, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.468339 1 Li s 98 0.463636 6 Li s - 33 -0.445059 2 H s 53 -0.445347 4 H s - 102 0.276910 6 Li s 14 0.262856 1 Li s - 73 -0.217822 5 Li s 131 -0.217852 7 Li s - 6 0.201171 1 Li s 94 0.196291 6 Li s + 10 0.468069 1 Li s 98 0.463206 6 Li s + 33 -0.445107 2 H s 53 -0.445399 4 H s + 102 0.276716 6 Li s 14 0.262559 1 Li s + 73 -0.217854 5 Li s 131 -0.217899 7 Li s + 6 0.201246 1 Li s 94 0.196382 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.132350D-01 + Vector 12 Occ=0.000000D+00 E=-1.132316D-01 MO Center= 2.2D-02, -1.6D-01, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.152859 3 H s 150 -1.155994 8 H s - 98 1.017593 6 Li s 10 -1.001653 1 Li s - 14 -0.842635 1 Li s 102 0.833672 6 Li s - 70 -0.191996 5 Li px 130 -0.188338 7 Li pz - 128 -0.183299 7 Li px 72 -0.181048 5 Li pz + 43 1.152660 3 H s 150 -1.155812 8 H s + 98 1.018122 6 Li s 10 -1.002370 1 Li s + 14 -0.840120 1 Li s 102 0.831434 6 Li s + 70 -0.192265 5 Li px 130 -0.188599 7 Li pz + 128 -0.183515 7 Li px 72 -0.181257 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.037748D-01 - MO Center= -1.0D-03, 3.9D-01, 2.8D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.037698D-01 + MO Center= -1.1D-03, 3.9D-01, 2.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.360553 7 Li px 72 0.355123 5 Li pz - 70 0.348298 5 Li px 130 -0.343379 7 Li pz - 13 0.162995 1 Li pz 11 -0.161357 1 Li px - 101 -0.161426 6 Li pz 99 0.158404 6 Li px + 128 -0.360843 7 Li px 72 0.355403 5 Li pz + 70 0.348599 5 Li px 130 -0.343674 7 Li pz + 13 0.163152 1 Li pz 11 -0.161506 1 Li px + 101 -0.161610 6 Li pz 99 0.158580 6 Li px + 17 0.090003 1 Li pz 15 -0.088745 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.034532D-01 + Vector 14 Occ=0.000000D+00 E=-1.034446D-01 MO Center= -4.4D-02, -1.5D+00, -5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.461787 1 Li py 100 0.449735 6 Li py - 98 0.282274 6 Li s 43 -0.278122 3 H s - 150 -0.265872 8 H s 10 0.209242 1 Li s - 53 -0.174010 4 H s 33 -0.173071 2 H s - 69 0.160419 5 Li s 99 0.159812 6 Li px + 12 0.462578 1 Li py 100 0.450521 6 Li py + 98 0.283193 6 Li s 43 -0.277957 3 H s + 150 -0.265659 8 H s 10 0.210287 1 Li s + 53 -0.173487 4 H s 33 -0.172545 2 H s + 101 0.160346 6 Li pz 69 0.159493 5 Li s - Vector 15 Occ=0.000000D+00 E=-9.730810D-02 - MO Center= 6.1D-02, 1.8D+00, 3.3D-02, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.728314D-02 + MO Center= 6.0D-02, 1.8D+00, 3.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.746733 7 Li s 14 0.741918 1 Li s - 73 -0.741175 5 Li s 102 0.743334 6 Li s - 53 -0.628935 4 H s 33 -0.622929 2 H s - 71 -0.515203 5 Li py 129 -0.514497 7 Li py - 72 -0.349516 5 Li pz 128 -0.338873 7 Li px + 102 0.756677 6 Li s 131 -0.756567 7 Li s + 14 0.749482 1 Li s 73 -0.750622 5 Li s + 53 -0.632433 4 H s 33 -0.626390 2 H s + 71 -0.518247 5 Li py 129 -0.517528 7 Li py + 72 -0.351281 5 Li pz 128 -0.340589 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.299269D-02 + Vector 16 Occ=0.000000D+00 E=-9.297256D-02 MO Center= -1.9D-02, -6.5D-01, 1.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.773080 5 Li s 131 -0.763059 7 Li s - 33 0.713849 2 H s 53 -0.707818 4 H s - 69 -0.442270 5 Li s 127 0.442344 7 Li s - 129 0.441829 7 Li py 71 -0.433442 5 Li py - 72 -0.387421 5 Li pz 128 0.382588 7 Li px + 73 0.794072 5 Li s 131 -0.783399 7 Li s + 33 0.716719 2 H s 53 -0.710603 4 H s + 69 -0.443993 5 Li s 127 0.444034 7 Li s + 129 0.443219 7 Li py 71 -0.434761 5 Li py + 72 -0.388713 5 Li pz 128 0.383890 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.202359D-02 - MO Center= 6.2D-02, 5.3D-01, 5.5D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.188395D-02 + MO Center= 5.8D-02, 5.2D-01, 5.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.603160 5 Li s 131 3.601753 7 Li s - 14 -2.876301 1 Li s 102 -2.734400 6 Li s - 98 -1.324778 6 Li s 10 -1.289826 1 Li s - 75 -0.700091 5 Li py 133 -0.697051 7 Li py - 71 -0.586014 5 Li py 129 -0.587186 7 Li py + 73 3.524822 5 Li s 131 3.523148 7 Li s + 14 -2.793559 1 Li s 102 -2.666027 6 Li s + 98 -1.334830 6 Li s 10 -1.298589 1 Li s + 75 -0.694111 5 Li py 133 -0.691089 7 Li py + 71 -0.583492 5 Li py 129 -0.584989 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.016158D-02 - MO Center= -4.6D-02, -1.0D+00, -4.1D-02, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.012947D-02 + MO Center= -4.7D-02, -1.0D+00, -4.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.665038 1 Li pz 11 0.655187 1 Li px - 101 -0.645756 6 Li pz 99 0.636250 6 Li px - 33 0.539969 2 H s 53 -0.539612 4 H s - 72 0.524544 5 Li pz 128 -0.514165 7 Li px - 130 0.497882 7 Li pz 70 -0.488072 5 Li px + 13 -0.668492 1 Li pz 11 0.658592 1 Li px + 101 -0.649037 6 Li pz 99 0.639506 6 Li px + 33 0.545927 2 H s 53 -0.545545 4 H s + 72 0.525030 5 Li pz 128 -0.514880 7 Li px + 130 0.498340 7 Li pz 70 -0.488446 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.697145D-02 - MO Center= -5.2D-02, 5.3D-01, -4.9D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.684880D-02 + MO Center= -5.1D-02, 5.1D-01, -4.8D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.271700 1 Li s 102 -2.219564 6 Li s - 150 1.885475 8 H s 43 -1.848636 3 H s - 10 -1.190211 1 Li s 98 1.185186 6 Li s - 128 -0.580762 7 Li px 70 -0.573173 5 Li px - 72 -0.570465 5 Li pz 130 -0.561456 7 Li pz + 14 2.436952 1 Li s 102 -2.381056 6 Li s + 150 1.905380 8 H s 43 -1.869401 3 H s + 10 -1.209356 1 Li s 98 1.208103 6 Li s + 128 -0.591018 7 Li px 70 -0.582872 5 Li px + 72 -0.580748 5 Li pz 130 -0.571020 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.121890D-02 - MO Center= 1.4D-02, -1.1D+00, 8.0D-03, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.118388D-02 + MO Center= 1.4D-02, -1.1D+00, 8.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.085900 6 Li pz 105 1.089383 6 Li pz - 13 -1.070189 1 Li pz 103 -1.073476 6 Li px - 17 -1.064838 1 Li pz 99 -1.069904 6 Li px - 11 1.051803 1 Li px 15 1.046406 1 Li px - 70 0.704414 5 Li px 128 -0.702047 7 Li px + 101 1.089643 6 Li pz 13 -1.073459 1 Li pz + 99 -1.073640 6 Li px 105 1.074681 6 Li pz + 11 1.055044 1 Li px 103 -1.058066 6 Li px + 17 -1.051537 1 Li pz 15 1.033874 1 Li px + 70 0.706232 5 Li px 128 -0.703449 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.816715D-02 - MO Center= -4.2D-01, -1.1D+00, -4.2D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-5.803538D-02 + MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.304367 1 Li s 102 -2.097090 6 Li s - 150 -1.411615 8 H s 12 -1.107113 1 Li py - 73 -1.059515 5 Li s 131 -1.058936 7 Li s - 100 1.053390 6 Li py 104 1.045471 6 Li py - 15 1.020571 1 Li px 17 0.996176 1 Li pz + 14 3.874189 1 Li s 102 -2.721914 6 Li s + 150 -1.454423 8 H s 12 -1.207947 1 Li py + 100 1.143465 6 Li py 43 1.091693 3 H s + 104 1.034865 6 Li py 15 0.970594 1 Li px + 16 -0.974336 1 Li py 17 0.946485 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.808136D-02 - MO Center= 4.0D-01, -1.0D+00, 3.6D-01, r^2= 4.6D+01 + Vector 22 Occ=0.000000D+00 E=-5.787953D-02 + MO Center= 2.4D-01, -8.8D-01, 2.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.134187 6 Li s 73 -2.387898 5 Li s - 131 -2.383862 7 Li s 43 -1.249973 3 H s - 69 1.060367 5 Li s 127 1.057296 7 Li s - 14 0.846139 1 Li s 103 -0.808383 6 Li px - 105 -0.798142 6 Li pz 10 -0.792457 1 Li s + 102 3.664524 6 Li s 73 -2.645473 5 Li s + 131 -2.641332 7 Li s 14 1.839984 1 Li s + 69 1.189930 5 Li s 127 1.186016 7 Li s + 43 -1.094738 3 H s 53 -0.812333 4 H s + 33 -0.808010 2 H s 10 -0.718757 1 Li s - Vector 23 Occ=0.000000D+00 E=-5.636394D-02 - MO Center= 4.7D-02, 3.6D+00, 7.8D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.614744D-02 + MO Center= 4.7D-02, 3.6D+00, 7.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.512804 7 Li s 73 1.456443 5 Li s - 127 0.516232 7 Li s 69 -0.512153 5 Li s - 71 0.475157 5 Li py 129 -0.471318 7 Li py - 75 0.451531 5 Li py 133 -0.441904 7 Li py - 33 -0.387222 2 H s 53 0.376032 4 H s + 131 -1.634196 7 Li s 73 1.575466 5 Li s + 127 0.539652 7 Li s 69 -0.535342 5 Li s + 71 0.489849 5 Li py 129 -0.485940 7 Li py + 75 0.422659 5 Li py 133 -0.412809 7 Li py + 33 -0.399048 2 H s 53 0.387304 4 H s - Vector 24 Occ=0.000000D+00 E=-5.257335D-02 - MO Center= 1.6D-01, -5.5D-01, 1.6D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.233403D-02 + MO Center= 1.4D-01, -5.4D-01, 1.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.221179 1 Li s 102 9.188463 6 Li s - 73 -8.821508 5 Li s 131 -8.792841 7 Li s - 10 2.204144 1 Li s 98 2.091865 6 Li s - 75 1.933075 5 Li py 133 1.918778 7 Li py - 134 1.399499 7 Li pz 74 1.370825 5 Li px + 14 9.237118 1 Li s 102 9.263356 6 Li s + 73 -8.860924 5 Li s 131 -8.839111 7 Li s + 10 2.234459 1 Li s 98 2.110535 6 Li s + 75 1.926001 5 Li py 133 1.912596 7 Li py + 134 1.407082 7 Li pz 74 1.377513 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.028818D-02 - MO Center= -2.4D-01, -1.8D-01, -2.4D-01, r^2= 3.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.016942D-02 + MO Center= -2.4D-01, -1.7D-01, -2.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.171919 8 H s 43 5.071040 3 H s - 102 -3.000395 6 Li s 14 2.671830 1 Li s - 10 -1.054639 1 Li s 98 1.000595 6 Li s - 128 0.608215 7 Li px 72 0.597532 5 Li pz - 70 0.594509 5 Li px 130 0.585112 7 Li pz + 150 -5.164403 8 H s 43 5.066858 3 H s + 102 -3.314284 6 Li s 14 2.954262 1 Li s + 10 -1.122958 1 Li s 98 1.057236 6 Li s + 128 0.606176 7 Li px 72 0.595465 5 Li pz + 70 0.591540 5 Li px 130 0.581927 7 Li pz - Vector 26 Occ=0.000000D+00 E=-4.579004D-02 - MO Center= -4.4D-02, 3.3D-01, -4.0D-02, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.522340D-02 + MO Center= -3.8D-02, 2.9D-01, -3.4D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.911674 6 Li s 14 2.853649 1 Li s - 73 -2.774300 5 Li s 131 -2.747972 7 Li s - 16 1.281457 1 Li py 104 1.271929 6 Li py - 33 -0.349559 2 H s 53 -0.344127 4 H s - 133 -0.345305 7 Li py 75 -0.340542 5 Li py + 102 2.018109 6 Li s 14 1.833607 1 Li s + 73 -1.833898 5 Li s 131 -1.808308 7 Li s + 16 1.058032 1 Li py 104 1.048405 6 Li py + 133 -0.474705 7 Li py 75 -0.471320 5 Li py + 15 -0.437698 1 Li px 103 0.430366 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.515740D-02 - MO Center= 1.2D-01, -2.1D+00, 1.2D-01, r^2= 4.4D+01 + Vector 27 Occ=0.000000D+00 E=-4.503711D-02 + MO Center= 1.1D-01, -2.1D+00, 9.8D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.276583 1 Li s 73 -12.912506 5 Li s - 102 12.960924 6 Li s 131 -12.845984 7 Li s - 98 3.309528 6 Li s 10 3.223618 1 Li s - 33 -3.183972 2 H s 53 -3.170532 4 H s - 104 2.945915 6 Li py 16 2.858236 1 Li py + 14 13.295734 1 Li s 73 -12.878304 5 Li s + 102 12.907372 6 Li s 131 -12.837814 7 Li s + 98 3.371469 6 Li s 10 3.257416 1 Li s + 33 -3.238575 2 H s 53 -3.232605 4 H s + 104 2.987308 6 Li py 16 2.916118 1 Li py - Vector 28 Occ=0.000000D+00 E=-4.515056D-02 - MO Center= -2.0D-02, 3.7D-01, -2.6D-02, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-4.485784D-02 + MO Center= -2.9D-02, 4.2D-01, -3.0D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.139388 7 Li s 14 2.099547 1 Li s - 102 2.055370 6 Li s 73 -1.939446 5 Li s - 134 1.020402 7 Li pz 76 -0.998761 5 Li pz - 103 -0.647106 6 Li px 15 0.622004 1 Li px - 53 -0.528158 4 H s 98 0.522752 6 Li s + 134 -0.773511 7 Li pz 76 0.767589 5 Li pz + 74 0.751287 5 Li px 132 -0.744776 7 Li px + 103 0.411583 6 Li px 105 -0.384602 6 Li pz + 15 -0.374746 1 Li px 17 0.342827 1 Li pz + 131 0.249466 7 Li s 13 -0.196087 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.260370D-02 - MO Center= -3.4D-02, -2.0D-01, -3.5D-02, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.234889D-02 + MO Center= -2.5D-02, -1.1D+00, -3.6D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.788948 6 Li s 14 3.510564 1 Li s - 150 2.867212 8 H s 43 -2.752643 3 H s - 98 -1.349778 6 Li s 10 1.234006 1 Li s - 76 0.991855 5 Li pz 134 0.971223 7 Li pz - 100 -0.877802 6 Li py 132 0.864056 7 Li px + 131 -18.594449 7 Li s 73 18.442931 5 Li s + 69 4.596810 5 Li s 127 -4.611923 7 Li s + 53 -2.766692 4 H s 33 2.750680 2 H s + 134 2.682354 7 Li pz 74 -2.598609 5 Li px + 76 2.577695 5 Li pz 132 -2.554592 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.252823D-02 - MO Center= -2.4D-02, -1.2D+00, -4.1D-02, r^2= 4.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.223815D-02 + MO Center= -1.0D-02, -2.3D-01, -1.2D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.829740 7 Li s 73 18.661841 5 Li s - 69 4.468662 5 Li s 127 -4.479657 7 Li s - 53 -2.768563 4 H s 33 2.746101 2 H s - 134 2.736026 7 Li pz 74 -2.712795 5 Li px - 132 -2.673971 7 Li px 76 2.634394 5 Li pz + 102 -3.600952 6 Li s 14 3.459034 1 Li s + 150 2.854118 8 H s 43 -2.750236 3 H s + 98 -1.385320 6 Li s 10 1.316905 1 Li s + 74 0.924505 5 Li px 132 0.927715 7 Li px + 76 0.873134 5 Li pz 100 -0.866127 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.987783D-02 - MO Center= 6.9D-02, 1.2D+00, 1.5D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.896643D-02 + MO Center= 1.0D-01, 1.2D+00, -1.8D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.093829 1 Li s 73 -9.909488 5 Li s - 102 9.784981 6 Li s 131 -9.815454 7 Li s - 75 2.426704 5 Li py 133 2.386061 7 Li py - 104 1.732763 6 Li py 16 1.694456 1 Li py - 134 0.804514 7 Li pz 74 0.785778 5 Li px + 14 10.289850 1 Li s 73 -10.030469 5 Li s + 131 -9.972957 7 Li s 102 9.871910 6 Li s + 75 2.456064 5 Li py 133 2.403249 7 Li py + 104 1.754261 6 Li py 16 1.731400 1 Li py + 134 0.847200 7 Li pz 74 0.813916 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.897935D-02 - MO Center= -2.4D-02, -5.2D-01, 4.3D-02, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.832080D-02 + MO Center= -5.6D-02, -6.5D-01, 7.4D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.813855 5 Li s 127 -1.813695 7 Li s - 133 1.739538 7 Li py 75 -1.700007 5 Li py - 76 -1.113357 5 Li pz 132 1.077706 7 Li px - 74 1.046578 5 Li px 134 -1.045444 7 Li pz - 13 0.699445 1 Li pz 101 0.701348 6 Li pz + 73 1.720750 5 Li s 133 -1.564522 7 Li py + 69 -1.553715 5 Li s 127 1.551468 7 Li s + 131 -1.512877 7 Li s 75 1.501740 5 Li py + 76 1.221946 5 Li pz 132 -1.179074 7 Li px + 74 -1.160346 5 Li px 134 1.154779 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.837905D-02 - MO Center= 1.1D-02, -7.0D-02, 1.1D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.795658D-02 + MO Center= 5.3D-03, -6.0D-02, 4.2D-03, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.751327 6 Li s 14 55.765359 1 Li s - 15 7.937010 1 Li px 103 7.890335 6 Li px - 17 7.840244 1 Li pz 105 7.734942 6 Li pz - 104 -5.320798 6 Li py 16 4.625287 1 Li py - 132 2.741367 7 Li px 76 2.700148 5 Li pz + 102 -57.079545 6 Li s 14 56.178144 1 Li s + 15 7.964293 1 Li px 17 7.866082 1 Li pz + 103 7.901596 6 Li px 105 7.751662 6 Li pz + 104 -5.400951 6 Li py 16 4.723088 1 Li py + 132 2.780123 7 Li px 76 2.740014 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.444987D-02 - MO Center= -1.8D-02, -1.5D+00, -3.2D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.388141D-02 + MO Center= -5.5D-02, -1.4D+00, -6.7D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.131030 7 Li s 73 9.015644 5 Li s - 133 3.816683 7 Li py 75 -3.793676 5 Li py - 17 2.981279 1 Li pz 105 2.991778 6 Li pz - 103 -2.948768 6 Li px 15 -2.913757 1 Li px - 69 -2.688893 5 Li s 127 2.693884 7 Li s + 131 -8.913448 7 Li s 73 8.828702 5 Li s + 75 -3.770372 5 Li py 133 3.789058 7 Li py + 17 3.051829 1 Li pz 15 -2.993217 1 Li px + 105 2.887850 6 Li pz 103 -2.849784 6 Li px + 69 -2.637217 5 Li s 127 2.638425 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.334622D-02 - MO Center= 3.9D-02, -1.4D+00, -9.7D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.292965D-02 + MO Center= 3.5D-02, -3.6D-01, 2.3D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.121441 1 Li s 102 -19.912111 6 Li s - 103 6.112859 6 Li px 17 5.930334 1 Li pz - 15 4.471424 1 Li px 105 4.475389 6 Li pz - 16 -3.884719 1 Li py 104 3.588583 6 Li py - 74 -2.276102 5 Li px 76 -2.281462 5 Li pz + 103 -4.469190 6 Li px 17 -4.419405 1 Li pz + 105 4.347545 6 Li pz 15 4.160016 1 Li px + 74 3.125024 5 Li px 76 3.045778 5 Li pz + 132 -3.043695 7 Li px 134 -3.026751 7 Li pz + 101 -0.789562 6 Li pz 99 0.762448 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.331810D-02 - MO Center= -8.8D-02, -4.0D-01, 4.1D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.261699D-02 + MO Center= -3.0D-02, -1.5D+00, -2.5D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.297114 6 Li pz 15 5.190833 1 Li px - 14 3.679854 1 Li s 102 -3.616581 6 Li s - 132 -3.398392 7 Li px 17 -3.355942 1 Li pz - 103 -3.291733 6 Li px 134 -3.261203 7 Li pz - 76 2.705684 5 Li pz 74 2.682517 5 Li px + 14 21.894063 1 Li s 102 -21.844358 6 Li s + 105 5.636298 6 Li pz 15 5.601592 1 Li px + 103 5.557379 6 Li px 17 5.353502 1 Li pz + 16 -3.819237 1 Li py 104 3.470469 6 Li py + 98 -1.925162 6 Li s 10 1.912185 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.230937D-02 - MO Center= 1.2D-01, 3.3D+00, 1.4D-02, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.191046D-02 + MO Center= 1.1D-01, 3.4D+00, -7.5D-03, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.259065 5 Li s 131 -25.898014 7 Li s - 134 5.018558 7 Li pz 74 -4.982631 5 Li px - 76 4.874276 5 Li pz 132 -4.758518 7 Li px - 75 -4.159226 5 Li py 133 4.043088 7 Li py - 33 -2.368375 2 H s 53 2.335080 4 H s + 73 26.439682 5 Li s 131 -26.047175 7 Li s + 134 4.999207 7 Li pz 74 -4.967234 5 Li px + 76 4.915584 5 Li pz 132 -4.794201 7 Li px + 75 -4.209457 5 Li py 133 4.087767 7 Li py + 33 -2.373796 2 H s 53 2.338329 4 H s - Vector 38 Occ=0.000000D+00 E=-2.123505D-02 - MO Center= -9.4D-02, -2.9D-02, 1.5D-02, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.084520D-02 + MO Center= -9.4D-02, 1.2D-02, 2.2D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.379646 1 Li s 131 -23.633141 7 Li s - 73 -23.210123 5 Li s 102 22.605697 6 Li s - 16 4.991492 1 Li py 104 4.931209 6 Li py - 75 3.888722 5 Li py 133 3.904651 7 Li py - 134 3.786731 7 Li pz 98 -3.679372 6 Li s + 14 24.469933 1 Li s 131 -23.778479 7 Li s + 73 -23.302295 5 Li s 102 22.763001 6 Li s + 16 4.989491 1 Li py 104 4.984071 6 Li py + 133 3.927445 7 Li py 75 3.899425 5 Li py + 134 3.792753 7 Li pz 98 -3.642487 6 Li s - Vector 39 Occ=0.000000D+00 E=-1.813459D-02 - MO Center= -2.1D-02, 8.9D-02, -4.9D-03, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.767631D-02 + MO Center= -1.6D-02, 5.5D-02, 1.7D-03, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.317206 5 Li s 14 8.229592 1 Li s - 131 -8.227084 7 Li s 102 7.974494 6 Li s - 69 -3.789859 5 Li s 127 -3.802121 7 Li s - 104 2.192131 6 Li py 16 2.113756 1 Li py - 33 2.083457 2 H s 53 2.071830 4 H s + 73 -8.272659 5 Li s 131 -8.173978 7 Li s + 14 8.076467 1 Li s 102 8.029303 6 Li s + 69 -3.768465 5 Li s 127 -3.780311 7 Li s + 104 2.199554 6 Li py 16 2.112949 1 Li py + 33 2.074385 2 H s 53 2.062096 4 H s - Vector 40 Occ=0.000000D+00 E=-1.265643D-02 - MO Center= 1.2D-02, -3.3D-01, 1.1D-02, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.235327D-02 + MO Center= 1.0D-02, -2.9D-01, 9.1D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.780767 1 Li s 102 -47.562828 6 Li s - 10 12.343613 1 Li s 98 -12.213746 6 Li s - 15 6.389918 1 Li px 17 6.310067 1 Li pz - 103 6.239901 6 Li px 105 6.116622 6 Li pz - 104 -5.029596 6 Li py 16 4.608485 1 Li py + 14 46.543352 1 Li s 102 -46.395146 6 Li s + 10 12.296176 1 Li s 98 -12.177955 6 Li s + 15 6.170380 1 Li px 17 6.094458 1 Li pz + 103 6.024740 6 Li px 105 5.904031 6 Li pz + 104 -5.037055 6 Li py 16 4.621353 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.070558D-03 - MO Center= -2.6D-02, -1.5D+00, -3.6D-02, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-6.691012D-03 + MO Center= -2.5D-02, -1.5D+00, -3.6D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.954811 6 Li s 73 -16.064452 5 Li s - 131 -16.084789 7 Li s 14 15.547561 1 Li s - 69 -4.671502 5 Li s 127 -4.675084 7 Li s - 75 3.215490 5 Li py 133 3.193433 7 Li py - 98 2.934801 6 Li s 100 2.609929 6 Li py + 102 16.689575 6 Li s 73 -15.921604 5 Li s + 131 -15.939884 7 Li s 14 15.524801 1 Li s + 69 -4.731884 5 Li s 127 -4.735186 7 Li s + 75 3.188095 5 Li py 133 3.165637 7 Li py + 98 2.958602 6 Li s 100 2.620986 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.236891D-03 - MO Center= 4.5D-03, 4.0D-01, -3.6D-05, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-9.402088D-04 + MO Center= 6.7D-03, 4.1D-01, 2.4D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.573789 6 Li s 10 2.474534 1 Li s - 33 -2.127849 2 H s 53 -2.125113 4 H s - 73 -1.198577 5 Li s 131 -1.174513 7 Li s - 15 -1.040740 1 Li px 17 -1.029299 1 Li pz - 43 1.024509 3 H s 103 1.012426 6 Li px + 98 2.565870 6 Li s 10 2.492958 1 Li s + 33 -2.170609 2 H s 53 -2.167583 4 H s + 73 -1.204928 5 Li s 131 -1.180860 7 Li s + 15 -1.034259 1 Li px 43 1.028296 3 H s + 17 -1.022642 1 Li pz 103 1.025828 6 Li px - Vector 43 Occ=0.000000D+00 E= 4.821414D-03 - MO Center= 4.0D-02, -2.7D-01, 3.7D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.034979D-03 + MO Center= 3.9D-02, -2.8D-01, 3.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.963481 7 Li s 73 0.955706 5 Li s - 17 0.854966 1 Li pz 15 -0.848073 1 Li px - 101 0.809374 6 Li pz 99 -0.795700 6 Li px - 128 0.785088 7 Li px 72 -0.778549 5 Li pz - 105 -0.776763 6 Li pz 103 0.755511 6 Li px + 131 0.933150 7 Li s 73 -0.927347 5 Li s + 17 -0.856673 1 Li pz 15 0.849659 1 Li px + 101 -0.809972 6 Li pz 99 0.795410 6 Li px + 105 0.783812 6 Li pz 128 -0.782014 7 Li px + 72 0.775497 5 Li pz 103 -0.763621 6 Li px - Vector 44 Occ=0.000000D+00 E= 6.967030D-03 - MO Center= -6.9D-02, 6.7D-01, -6.1D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 7.234144D-03 + MO Center= -6.7D-02, 6.6D-01, -6.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.599739 5 Li s 131 -17.605253 7 Li s - 33 -3.866925 2 H s 53 3.864836 4 H s - 134 3.255891 7 Li pz 74 -3.201277 5 Li px - 76 3.167125 5 Li pz 132 -3.123551 7 Li px - 127 2.438845 7 Li s 69 -2.423753 5 Li s + 73 17.729018 5 Li s 131 -17.738126 7 Li s + 33 -3.919053 2 H s 53 3.921348 4 H s + 134 3.272891 7 Li pz 74 -3.218363 5 Li px + 76 3.185206 5 Li pz 132 -3.141853 7 Li px + 69 -2.362724 5 Li s 127 2.367976 7 Li s - Vector 45 Occ=0.000000D+00 E= 8.282555D-03 - MO Center= -1.2D-01, -2.6D-02, -1.1D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 8.507253D-03 + MO Center= -1.2D-01, -1.9D-03, -1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.613468 5 Li s 127 6.598317 7 Li s - 14 -5.176196 1 Li s 33 -3.701205 2 H s - 53 -3.694818 4 H s 102 -3.485562 6 Li s - 73 3.272791 5 Li s 131 3.235258 7 Li s - 71 -2.307459 5 Li py 129 -2.300206 7 Li py + 69 6.590158 5 Li s 127 6.577937 7 Li s + 14 -5.015079 1 Li s 33 -3.671965 2 H s + 53 -3.663626 4 H s 102 -3.419246 6 Li s + 73 3.170564 5 Li s 131 3.130025 7 Li s + 71 -2.311528 5 Li py 129 -2.303221 7 Li py - Vector 46 Occ=0.000000D+00 E= 9.310015D-03 - MO Center= 9.6D-02, -6.3D-01, 9.2D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 9.503244D-03 + MO Center= 1.0D-01, -6.3D-01, 9.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.109238 6 Li s 14 -7.164279 1 Li s - 98 5.274588 6 Li s 10 -4.960986 1 Li s - 99 -2.544914 6 Li px 101 -2.499559 6 Li pz - 11 -2.308842 1 Li px 13 -2.285348 1 Li pz - 150 1.912407 8 H s 43 -1.774160 3 H s + 102 7.869376 6 Li s 14 -6.993757 1 Li s + 98 5.285585 6 Li s 10 -4.954961 1 Li s + 99 -2.542664 6 Li px 101 -2.496928 6 Li pz + 11 -2.304418 1 Li px 13 -2.281258 1 Li pz + 150 1.916508 8 H s 43 -1.778201 3 H s - Vector 47 Occ=0.000000D+00 E= 1.189101D-02 - MO Center= 3.0D-02, 5.6D-01, 2.6D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.215380D-02 + MO Center= 2.9D-02, 5.7D-01, 2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.521456 7 Li s 73 15.388591 5 Li s - 75 -3.248591 5 Li py 133 3.248109 7 Li py - 53 2.485477 4 H s 33 -2.446861 2 H s - 17 2.212565 1 Li pz 15 -2.159933 1 Li px - 105 2.130584 6 Li pz 130 2.134502 7 Li pz + 131 -15.129507 7 Li s 73 15.001149 5 Li s + 75 -3.237845 5 Li py 133 3.238468 7 Li py + 53 2.417035 4 H s 33 -2.382796 2 H s + 17 2.194379 1 Li pz 15 -2.142936 1 Li px + 130 2.137237 7 Li pz 105 2.113238 6 Li pz - Vector 48 Occ=0.000000D+00 E= 1.743725D-02 - MO Center= 2.9D-03, 3.7D-01, -8.7D-03, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.780222D-02 + MO Center= 3.7D-03, 3.7D-01, -8.4D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.925336 1 Li s 102 14.410172 6 Li s - 73 -13.948954 5 Li s 131 -13.974289 7 Li s - 69 -4.308693 5 Li s 127 -4.297833 7 Li s - 43 4.005112 3 H s 150 3.685732 8 H s - 104 2.886324 6 Li py 16 2.850115 1 Li py + 14 15.037802 1 Li s 102 14.515643 6 Li s + 73 -14.057481 5 Li s 131 -14.082423 7 Li s + 69 -4.344863 5 Li s 127 -4.332777 7 Li s + 43 4.019869 3 H s 150 3.701051 8 H s + 104 2.904956 6 Li py 16 2.866478 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.354800D-02 - MO Center= -1.0D-02, -3.8D-01, -1.4D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.362370D-02 + MO Center= -9.8D-03, -3.6D-01, -1.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.476798 5 Li s 131 -19.429439 7 Li s - 69 -4.135453 5 Li s 127 4.127887 7 Li s - 53 -3.572754 4 H s 33 3.545155 2 H s - 134 2.989900 7 Li pz 74 -2.934254 5 Li px - 76 2.892670 5 Li pz 132 -2.855204 7 Li px + 73 19.666058 5 Li s 131 -19.609585 7 Li s + 69 -4.145624 5 Li s 127 4.133811 7 Li s + 53 -3.548136 4 H s 33 3.518500 2 H s + 134 3.020775 7 Li pz 74 -2.965528 5 Li px + 76 2.924273 5 Li pz 132 -2.885427 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.999616D-02 - MO Center= -1.1D-02, -9.0D-02, -6.1D-04, r^2= 2.4D+01 + Vector 50 Occ=0.000000D+00 E= 3.002770D-02 + MO Center= -1.1D-02, -9.7D-02, 3.4D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.574347 5 Li s 127 6.592530 7 Li s - 98 -5.229306 6 Li s 10 -4.989743 1 Li s - 33 4.044261 2 H s 53 4.036879 4 H s - 43 -3.300579 3 H s 150 -3.009124 8 H s - 102 1.864567 6 Li s 131 -1.615507 7 Li s + 69 6.553462 5 Li s 127 6.573150 7 Li s + 98 -5.217391 6 Li s 10 -4.980356 1 Li s + 33 4.043425 2 H s 53 4.034980 4 H s + 43 -3.281624 3 H s 150 -2.988525 8 H s + 102 1.921761 6 Li s 131 -1.685943 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.454112D-02 - MO Center= 5.1D-03, -1.1D+00, 5.3D-04, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.460766D-02 + MO Center= 6.1D-03, -1.1D+00, 1.5D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.562722 6 Li s 14 53.147556 1 Li s - 10 -9.564596 1 Li s 98 9.534922 6 Li s - 15 7.576144 1 Li px 103 7.523906 6 Li px - 17 7.480488 1 Li pz 105 7.382180 6 Li pz - 104 -4.062323 6 Li py 16 3.486002 1 Li py + 102 -53.634382 6 Li s 14 53.207632 1 Li s + 10 -9.545709 1 Li s 98 9.518118 6 Li s + 15 7.581809 1 Li px 103 7.530488 6 Li px + 17 7.486126 1 Li pz 105 7.388710 6 Li pz + 104 -4.070827 6 Li py 16 3.492065 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.160496D-02 - MO Center= -8.2D-03, -9.2D-01, -1.3D-02, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.167054D-02 + MO Center= -8.0D-03, -9.2D-01, -1.3D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.465124 1 Li s 73 -15.542823 5 Li s - 131 -15.562114 7 Li s 102 15.428923 6 Li s - 69 10.415317 5 Li s 127 10.433936 7 Li s - 10 -8.468886 1 Li s 98 -8.470418 6 Li s - 150 -4.109282 8 H s 43 -3.893560 3 H s + 14 16.533166 1 Li s 73 -15.602074 5 Li s + 131 -15.630825 7 Li s 102 15.489025 6 Li s + 69 10.407976 5 Li s 127 10.424309 7 Li s + 10 -8.463713 1 Li s 98 -8.463290 6 Li s + 150 -4.109506 8 H s 43 -3.892019 3 H s - Vector 53 Occ=0.000000D+00 E= 4.401681D-02 - MO Center= 4.4D-03, 1.3D+00, -2.5D-02, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.405405D-02 + MO Center= 3.8D-03, 1.3D+00, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.716137 3 H s 150 -6.134501 8 H s - 102 -5.734730 6 Li s 14 4.913382 1 Li s - 42 -2.181891 3 H s 149 2.151161 8 H s - 70 1.415577 5 Li px 103 1.381495 6 Li px - 130 1.376908 7 Li pz 105 1.305265 6 Li pz + 43 6.721257 3 H s 150 -6.139768 8 H s + 102 -5.729640 6 Li s 14 4.907401 1 Li s + 42 -2.182591 3 H s 149 2.151715 8 H s + 70 1.413773 5 Li px 103 1.382941 6 Li px + 130 1.375457 7 Li pz 105 1.307581 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.561825D-02 - MO Center= -8.7D-04, -2.5D-02, 3.0D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.568345D-02 + MO Center= -7.7D-03, -2.4D-02, 2.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.053783 6 Li pz 103 -2.002647 6 Li px - 17 -1.952621 1 Li pz 15 1.940102 1 Li px - 101 -1.700139 6 Li pz 99 1.658826 6 Li px - 13 1.629798 1 Li pz 11 -1.618261 1 Li px - 132 -1.514523 7 Li px 74 1.477815 5 Li px + 105 2.056598 6 Li pz 103 -2.006743 6 Li px + 17 -1.970014 1 Li pz 15 1.956377 1 Li px + 101 -1.693314 6 Li pz 99 1.652355 6 Li px + 13 1.638983 1 Li pz 11 -1.627181 1 Li px + 132 -1.521329 7 Li px 74 1.487003 5 Li px - Vector 55 Occ=0.000000D+00 E= 4.619124D-02 - MO Center= -3.8D-02, -6.2D-01, -4.2D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 4.626189D-02 + MO Center= -3.1D-02, -6.2D-01, -3.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.589287 5 Li s 131 -5.591420 7 Li s - 69 -4.984780 5 Li s 127 4.952455 7 Li s - 71 2.254636 5 Li py 129 -2.243258 7 Li py - 75 -1.842974 5 Li py 133 1.840904 7 Li py - 13 -1.400652 1 Li pz 11 1.373982 1 Li px + 73 5.630919 5 Li s 131 -5.647191 7 Li s + 69 -4.982071 5 Li s 127 4.957389 7 Li s + 71 2.258761 5 Li py 129 -2.248383 7 Li py + 75 -1.862299 5 Li py 133 1.862525 7 Li py + 13 -1.392605 1 Li pz 17 1.375302 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.391128D-02 + Vector 56 Occ=0.000000D+00 E= 5.400373D-02 MO Center= -3.6D-02, -1.1D+00, -3.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.647930 6 Li s 14 3.412666 1 Li s - 12 2.672416 1 Li py 100 -2.638381 6 Li py - 150 2.296585 8 H s 43 -2.236341 3 H s - 10 2.122337 1 Li s 16 -2.126343 1 Li py - 98 -2.041183 6 Li s 104 1.979745 6 Li py + 102 -3.726918 6 Li s 14 3.495625 1 Li s + 12 2.676072 1 Li py 100 -2.641362 6 Li py + 150 2.281181 8 H s 43 -2.218825 3 H s + 16 -2.142195 1 Li py 10 2.125432 1 Li s + 98 -2.043035 6 Li s 104 1.995104 6 Li py - Vector 57 Occ=0.000000D+00 E= 7.182380D-02 + Vector 57 Occ=0.000000D+00 E= 7.188395D-02 MO Center= -1.8D-02, -3.8D-01, -5.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.082266 5 Li s 131 -10.946338 7 Li s - 33 -3.750666 2 H s 53 3.603440 4 H s - 127 2.831378 7 Li s 69 -2.804298 5 Li s - 134 2.118144 7 Li pz 74 -2.101484 5 Li px - 76 2.066951 5 Li pz 132 -2.019784 7 Li px + 73 11.093229 5 Li s 131 -10.961410 7 Li s + 33 -3.752090 2 H s 53 3.606234 4 H s + 127 2.827524 7 Li s 69 -2.800132 5 Li s + 134 2.121382 7 Li pz 74 -2.104120 5 Li px + 76 2.069680 5 Li pz 132 -2.022930 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.451105D-02 - MO Center= 2.2D-02, 6.7D-02, 1.1D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.457994D-02 + MO Center= 2.2D-02, 7.2D-02, 1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.868940 1 Li s 131 -6.590263 7 Li s - 73 -6.316752 5 Li s 102 6.333449 6 Li s - 53 6.188935 4 H s 33 6.089970 2 H s - 98 -3.334408 6 Li s 10 -3.241792 1 Li s - 104 1.399496 6 Li py 16 1.382356 1 Li py + 14 6.885537 1 Li s 131 -6.605277 7 Li s + 73 -6.334221 5 Li s 102 6.348702 6 Li s + 53 6.189202 4 H s 33 6.090947 2 H s + 98 -3.342178 6 Li s 10 -3.254577 1 Li s + 104 1.403945 6 Li py 16 1.387168 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.896078D-02 - MO Center= -9.2D-03, -4.9D-01, -8.7D-03, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.905030D-02 + MO Center= -8.7D-03, -4.8D-01, -8.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.271936 1 Li s 102 -20.271799 6 Li s - 10 10.290848 1 Li s 98 -10.162067 6 Li s - 11 3.441772 1 Li px 13 3.397385 1 Li pz - 99 3.403583 6 Li px 101 3.339511 6 Li pz - 15 2.613851 1 Li px 17 2.580880 1 Li pz + 14 20.301827 1 Li s 102 -20.298356 6 Li s + 10 10.297684 1 Li s 98 -10.170423 6 Li s + 11 3.445769 1 Li px 13 3.401268 1 Li pz + 99 3.408409 6 Li px 101 3.344237 6 Li pz + 15 2.614605 1 Li px 17 2.581654 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.103550D-02 - MO Center= -1.2D-02, -4.5D-01, -1.0D-02, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.109654D-02 + MO Center= -1.2D-02, -4.6D-01, -1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.608102 5 Li s 127 7.626257 7 Li s - 102 -5.068489 6 Li s 14 -4.456529 1 Li s - 73 4.443080 5 Li s 131 4.425517 7 Li s - 98 -3.115740 6 Li s 43 -2.894853 3 H s - 10 -2.695726 1 Li s 33 -2.702491 2 H s + 69 7.613643 5 Li s 127 7.632239 7 Li s + 102 -5.097900 6 Li s 14 -4.480355 1 Li s + 73 4.471337 5 Li s 131 4.449089 7 Li s + 98 -3.115537 6 Li s 43 -2.896689 3 H s + 10 -2.695126 1 Li s 33 -2.705552 2 H s - Vector 61 Occ=0.000000D+00 E= 1.382614D-01 - MO Center= -4.8D-03, -4.6D-01, -8.7D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.382819D-01 + MO Center= -4.8D-03, -4.6D-01, -8.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.995995 6 Li s 131 -1.975928 7 Li s - 73 -1.964085 5 Li s 102 1.965317 6 Li s - 10 1.908809 1 Li s 14 1.881833 1 Li s - 100 1.259018 6 Li py 12 1.196928 1 Li py - 6 -1.143611 1 Li s 94 -1.147839 6 Li s + 98 1.996125 6 Li s 131 -1.983300 7 Li s + 73 -1.971800 5 Li s 102 1.971983 6 Li s + 10 1.908980 1 Li s 14 1.890826 1 Li s + 100 1.260247 6 Li py 12 1.198061 1 Li py + 6 -1.144059 1 Li s 94 -1.148200 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.402332D-01 - MO Center= 7.6D-03, 4.3D-01, 7.4D-03, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.402337D-01 + MO Center= 7.6D-03, 4.4D-01, 7.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.806795 5 Li dxy 142 -0.803645 7 Li dxy - 145 -0.795233 7 Li dyz 87 0.787860 5 Li dyz - 88 0.282997 5 Li dzz 141 -0.278987 7 Li dxx - 83 -0.247370 5 Li dxx 146 0.242778 7 Li dzz - 116 0.235333 6 Li dyz 113 -0.231163 6 Li dxy + 84 0.806801 5 Li dxy 142 -0.803642 7 Li dxy + 145 -0.795226 7 Li dyz 87 0.787845 5 Li dyz + 88 0.282999 5 Li dzz 141 -0.278996 7 Li dxx + 83 -0.247382 5 Li dxx 146 0.242784 7 Li dzz + 116 0.235312 6 Li dyz 113 -0.231167 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.573974D-01 + Vector 63 Occ=0.000000D+00 E= 1.573977D-01 MO Center= -1.5D-03, 3.3D-01, -5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.075505 4 H s 33 3.059909 2 H s - 73 -1.458361 5 Li s 131 1.464515 7 Li s - 69 0.922630 5 Li s 127 -0.921306 7 Li s - 85 -0.715884 5 Li dxz 143 0.709684 7 Li dxz - 144 -0.633349 7 Li dyy 86 0.629715 5 Li dyy + 53 -3.075869 4 H s 33 3.060274 2 H s + 73 -1.460371 5 Li s 131 1.466755 7 Li s + 69 0.922920 5 Li s 127 -0.921662 7 Li s + 85 -0.715910 5 Li dxz 143 0.709706 7 Li dxz + 144 -0.633346 7 Li dyy 86 0.629712 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.657300D-01 + Vector 64 Occ=0.000000D+00 E= 1.657316D-01 MO Center= -3.8D-02, -1.5D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.529207 5 Li dzz 141 0.530170 7 Li dxx - 28 -0.497907 1 Li dyz 25 0.488661 1 Li dxy - 83 0.488139 5 Li dxx 146 -0.488569 7 Li dzz - 116 0.441465 6 Li dyz 9 0.437775 1 Li pz - 7 -0.433637 1 Li px 97 -0.435130 6 Li pz + 88 -0.529185 5 Li dzz 141 0.530148 7 Li dxx + 28 -0.497914 1 Li dyz 25 0.488666 1 Li dxy + 83 0.488128 5 Li dxx 146 -0.488556 7 Li dzz + 116 0.441484 6 Li dyz 9 0.437798 1 Li pz + 7 -0.433661 1 Li px 97 -0.435184 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.716276D-01 + Vector 65 Occ=0.000000D+00 E= 1.716270D-01 MO Center= -2.6D-02, -4.1D-01, -2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.301885 1 Li s 102 -3.286625 6 Li s - 150 -1.784264 8 H s 43 1.690695 3 H s - 149 -1.469218 8 H s 42 1.442792 3 H s - 27 -0.775797 1 Li dyy 115 0.739275 6 Li dyy - 84 0.541717 5 Li dxy 145 0.535968 7 Li dyz + 14 3.303847 1 Li s 102 -3.288320 6 Li s + 150 -1.784226 8 H s 43 1.690623 3 H s + 149 -1.469124 8 H s 42 1.442689 3 H s + 27 -0.775783 1 Li dyy 115 0.739280 6 Li dyy + 84 0.541668 5 Li dxy 145 0.535908 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.760177D-01 - MO Center= 3.5D-02, -4.4D-02, 3.3D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.760232D-01 + MO Center= 3.5D-02, -4.5D-02, 3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.846986 2 H s 53 -1.842454 4 H s - 127 -0.705837 7 Li s 69 0.702072 5 Li s - 145 0.641886 7 Li dyz 84 -0.622913 5 Li dxy - 87 0.578268 5 Li dyz 142 -0.580232 7 Li dxy - 86 -0.543171 5 Li dyy 144 0.535705 7 Li dyy + 33 1.847081 2 H s 53 -1.842564 4 H s + 127 -0.705335 7 Li s 69 0.701594 5 Li s + 145 0.641976 7 Li dyz 84 -0.622999 5 Li dxy + 87 0.578354 5 Li dyz 142 -0.580311 7 Li dxy + 86 -0.543073 5 Li dyy 144 0.535607 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.957399D-01 + Vector 67 Occ=0.000000D+00 E= 1.957429D-01 MO Center= -1.6D-02, -2.5D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.415179 5 Li s 127 3.422078 7 Li s - 43 -1.832071 3 H s 10 -1.637947 1 Li s - 150 -1.638886 8 H s 98 -1.575194 6 Li s - 114 0.993357 6 Li dxz 26 0.981526 1 Li dxz - 126 -0.781601 7 Li pz 66 -0.767121 5 Li px + 69 3.416665 5 Li s 127 3.423615 7 Li s + 43 -1.832529 3 H s 10 -1.639598 1 Li s + 150 -1.639289 8 H s 98 -1.576874 6 Li s + 114 0.993353 6 Li dxz 26 0.981510 1 Li dxz + 126 -0.781530 7 Li pz 66 -0.767056 5 Li px - Vector 68 Occ=0.000000D+00 E= 2.138046D-01 + Vector 68 Occ=0.000000D+00 E= 2.138240D-01 MO Center= 2.7D-02, 6.2D-01, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.952702 5 Li s 127 -2.568803 7 Li s - 53 2.198602 4 H s 33 -2.034461 2 H s - 131 -1.588063 7 Li s 85 -1.442574 5 Li dxz - 73 1.405637 5 Li s 143 1.394404 7 Li dxz - 72 1.344407 5 Li pz 70 -1.322824 5 Li px + 69 2.953840 5 Li s 127 -2.568342 7 Li s + 53 2.199576 4 H s 33 -2.034696 2 H s + 131 -1.587605 7 Li s 85 -1.442703 5 Li dxz + 73 1.404728 5 Li s 143 1.394372 7 Li dxz + 72 1.345147 5 Li pz 70 -1.323539 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.147986D-01 - MO Center= 1.7D-02, -7.3D-01, 7.6D-02, r^2= 1.1D+01 + Vector 69 Occ=0.000000D+00 E= 2.148122D-01 + MO Center= 1.6D-02, -7.3D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.503753 6 Li s 10 4.250677 1 Li s - 52 -3.122026 4 H s 32 -3.058882 2 H s - 127 -3.062460 7 Li s 69 -2.712032 5 Li s - 102 -1.471882 6 Li s 73 1.447342 5 Li s - 33 -1.439945 2 H s 100 1.319236 6 Li py + 98 4.504037 6 Li s 10 4.249957 1 Li s + 52 -3.122566 4 H s 32 -3.059179 2 H s + 127 -3.062556 7 Li s 69 -2.710468 5 Li s + 102 -1.474684 6 Li s 73 1.448178 5 Li s + 33 -1.440525 2 H s 100 1.319309 6 Li py - Vector 70 Occ=0.000000D+00 E= 2.177944D-01 + Vector 70 Occ=0.000000D+00 E= 2.177985D-01 MO Center= -2.2D-02, -4.0D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.722865 1 Li s 102 -5.528967 6 Li s - 10 -1.924946 1 Li s 7 -1.745836 1 Li px - 9 -1.721577 1 Li pz 95 -1.651122 6 Li px - 97 -1.620609 6 Li pz 98 1.491948 6 Li s - 6 -1.270169 1 Li s 94 1.195327 6 Li s + 14 5.725198 1 Li s 102 -5.530304 6 Li s + 10 -1.925762 1 Li s 7 -1.745582 1 Li px + 9 -1.721328 1 Li pz 95 -1.650560 6 Li px + 97 -1.620057 6 Li pz 98 1.490676 6 Li s + 6 -1.269806 1 Li s 94 1.194736 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.252738D-01 + Vector 71 Occ=0.000000D+00 E= 2.252855D-01 MO Center= -1.4D-02, -1.1D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.210630 4 H s 33 3.190906 2 H s - 69 -2.993657 5 Li s 127 -2.994972 7 Li s - 32 1.517442 2 H s 52 1.520817 4 H s - 26 0.984315 1 Li dxz 114 0.986645 6 Li dxz - 71 0.851985 5 Li py 129 0.845726 7 Li py + 53 3.210874 4 H s 33 3.191309 2 H s + 69 -2.995122 5 Li s 127 -2.996284 7 Li s + 32 1.516929 2 H s 52 1.520356 4 H s + 26 0.984314 1 Li dxz 114 0.986661 6 Li dxz + 71 0.852435 5 Li py 129 0.846175 7 Li py - Vector 72 Occ=0.000000D+00 E= 2.255810D-01 - MO Center= -1.4D-02, -9.8D-01, -1.9D-02, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.255869D-01 + MO Center= -1.3D-02, -9.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -0.931234 6 Li dzz 29 -0.921816 1 Li dzz - 112 0.909653 6 Li dxx 24 0.900993 1 Li dxx - 28 0.346897 1 Li dyz 141 0.337008 7 Li dxx - 83 0.333011 5 Li dxx 25 -0.317513 1 Li dxy - 88 -0.298753 5 Li dzz 146 -0.292272 7 Li dzz + 117 -0.931463 6 Li dzz 29 -0.922013 1 Li dzz + 112 0.909342 6 Li dxx 24 0.900674 1 Li dxx + 28 0.347035 1 Li dyz 141 0.337496 7 Li dxx + 83 0.333516 5 Li dxx 25 -0.317324 1 Li dxy + 88 -0.298312 5 Li dzz 146 -0.291816 7 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.477993D-01 + Vector 73 Occ=0.000000D+00 E= 2.478023D-01 MO Center= -3.1D-02, -2.6D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.100742 6 Li s 14 3.806773 1 Li s - 10 2.446434 1 Li s 98 -2.190510 6 Li s - 149 1.858314 8 H s 42 -1.776898 3 H s - 95 -1.153307 6 Li px 97 -1.134234 6 Li pz - 7 -1.082460 1 Li px 11 1.081170 1 Li px + 102 -4.101867 6 Li s 14 3.807614 1 Li s + 10 2.447211 1 Li s 98 -2.191329 6 Li s + 149 1.858326 8 H s 42 -1.776972 3 H s + 95 -1.153103 6 Li px 97 -1.134032 6 Li pz + 7 -1.082247 1 Li px 11 1.081524 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.830054D-01 + Vector 74 Occ=0.000000D+00 E= 2.830212D-01 MO Center= 9.1D-03, 6.0D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.406822 5 Li s 131 -2.392520 7 Li s - 14 2.306372 1 Li s 65 2.112000 5 Li s - 123 2.104607 7 Li s 42 -2.011926 3 H s - 102 1.939286 6 Li s 149 -1.806412 8 H s - 53 -1.548474 4 H s 33 -1.535090 2 H s + 73 -2.410987 5 Li s 131 -2.396705 7 Li s + 14 2.310852 1 Li s 65 2.109896 5 Li s + 123 2.102421 7 Li s 42 -2.011522 3 H s + 102 1.943047 6 Li s 149 -1.805916 8 H s + 53 -1.549818 4 H s 33 -1.536425 2 H s - Vector 75 Occ=0.000000D+00 E= 2.897533D-01 + Vector 75 Occ=0.000000D+00 E= 2.897673D-01 MO Center= 2.3D-02, 3.1D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.076549 1 Li s 73 -2.931202 5 Li s - 131 -2.833654 7 Li s 102 2.621501 6 Li s - 52 -2.527339 4 H s 32 -2.470135 2 H s - 43 1.662125 3 H s 150 1.627431 8 H s - 67 -1.578681 5 Li py 125 -1.534761 7 Li py + 14 3.086278 1 Li s 73 -2.941347 5 Li s + 131 -2.842972 7 Li s 102 2.630731 6 Li s + 52 -2.529393 4 H s 32 -2.471809 2 H s + 43 1.663617 3 H s 150 1.628720 8 H s + 67 -1.580004 5 Li py 125 -1.535824 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.924296D-01 - MO Center= -4.4D-02, -6.3D-01, -9.1D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.924343D-01 + MO Center= -4.4D-02, -6.3D-01, -9.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.664365 7 Li s 73 4.560291 5 Li s - 69 -3.552020 5 Li s 127 3.541154 7 Li s - 32 -3.121803 2 H s 52 3.062909 4 H s - 123 2.035108 7 Li s 65 -1.997262 5 Li s - 125 -2.004824 7 Li py 67 1.967919 5 Li py + 131 -4.668786 7 Li s 73 4.563593 5 Li s + 69 -3.552432 5 Li s 127 3.541565 7 Li s + 32 -3.121231 2 H s 52 3.061940 4 H s + 123 2.034650 7 Li s 65 -1.996597 5 Li s + 125 -2.004714 7 Li py 67 1.967574 5 Li py - Vector 77 Occ=0.000000D+00 E= 3.148841D-01 - MO Center= -4.5D-03, -3.6D-01, -1.3D-02, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.148973D-01 + MO Center= -4.5D-03, -3.5D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.244685 1 Li s 102 -17.264814 6 Li s - 98 6.796407 6 Li s 10 -6.678173 1 Li s - 7 -3.471380 1 Li px 9 -3.419317 1 Li pz - 95 -3.430706 6 Li px 97 -3.374397 6 Li pz - 6 -3.100146 1 Li s 94 3.113286 6 Li s + 14 17.228797 1 Li s 102 -17.248766 6 Li s + 98 6.795527 6 Li s 10 -6.677360 1 Li s + 7 -3.468636 1 Li px 9 -3.416561 1 Li pz + 95 -3.427983 6 Li px 97 -3.371686 6 Li pz + 6 -3.098874 1 Li s 94 3.111789 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.176273D-01 - MO Center= 2.8D-02, -2.3D-01, -6.5D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.176363D-01 + MO Center= 2.8D-02, -2.3D-01, -6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.751025 2 H s 52 -4.737778 4 H s - 73 -3.285435 5 Li s 131 3.162123 7 Li s - 65 1.735855 5 Li s 123 -1.679538 7 Li s - 67 -1.534795 5 Li py 125 1.520835 7 Li py - 9 -1.338701 1 Li pz 7 1.323087 1 Li px + 32 4.752987 2 H s 52 -4.740124 4 H s + 73 -3.285986 5 Li s 131 3.163099 7 Li s + 65 1.735501 5 Li s 123 -1.679516 7 Li s + 67 -1.535247 5 Li py 125 1.521310 7 Li py + 9 -1.339561 1 Li pz 7 1.323891 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.199005D-01 - MO Center= -3.5D-02, 8.2D-01, 5.7D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.199236D-01 + MO Center= -3.4D-02, 8.2D-01, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.531315 6 Li s 131 -2.211519 7 Li s - 73 -2.017836 5 Li s 149 -1.583800 8 H s - 42 -1.561720 3 H s 14 1.316269 1 Li s - 43 1.142105 3 H s 150 1.106272 8 H s - 10 0.954238 1 Li s 68 0.951566 5 Li pz + 102 2.539108 6 Li s 131 -2.220719 7 Li s + 73 -2.028751 5 Li s 149 -1.585017 8 H s + 42 -1.562910 3 H s 14 1.328061 1 Li s + 43 1.144625 3 H s 150 1.108682 8 H s + 10 0.954530 1 Li s 68 0.952122 5 Li pz - Vector 80 Occ=0.000000D+00 E= 3.235854D-01 - MO Center= 2.3D-02, -6.0D-01, 7.7D-03, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.235870D-01 + MO Center= 2.3D-02, -6.0D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.232343 6 Li dyz 113 -1.209674 6 Li dxy - 28 -1.137960 1 Li dyz 25 1.130668 1 Li dxy - 142 0.926047 7 Li dxy 87 -0.914938 5 Li dyz - 84 -0.862231 5 Li dxy 145 0.835042 7 Li dyz - 101 0.597839 6 Li pz 11 0.575564 1 Li px + 116 1.232328 6 Li dyz 113 -1.209780 6 Li dxy + 28 -1.138003 1 Li dyz 25 1.130604 1 Li dxy + 142 0.926118 7 Li dxy 87 -0.914932 5 Li dyz + 84 -0.862224 5 Li dxy 145 0.835043 7 Li dyz + 101 0.597939 6 Li pz 11 0.575646 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.299323D-01 - MO Center= -1.8D-02, -4.9D-01, -1.2D-03, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.299539D-01 + MO Center= -1.8D-02, -4.9D-01, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.732580 1 Li s 102 -18.629847 6 Li s - 15 2.648253 1 Li px 17 2.602690 1 Li pz - 103 2.595331 6 Li px 105 2.557193 6 Li pz - 7 -2.336856 1 Li px 95 -2.320520 6 Li px - 9 -2.286778 1 Li pz 97 -2.297539 6 Li pz + 14 18.758855 1 Li s 102 -18.655224 6 Li s + 15 2.651634 1 Li px 17 2.606070 1 Li pz + 103 2.598570 6 Li px 105 2.560330 6 Li pz + 7 -2.340544 1 Li px 95 -2.324178 6 Li px + 9 -2.290459 1 Li pz 97 -2.301076 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.378793D-01 - MO Center= 3.4D-03, 9.9D-01, 1.3D-03, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.379035D-01 + MO Center= 3.5D-03, 9.9D-01, 1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.714267 5 Li s 131 -6.720093 7 Li s - 65 -2.238090 5 Li s 123 2.227918 7 Li s - 32 2.142445 2 H s 52 -2.146560 4 H s - 69 -1.805597 5 Li s 127 1.790877 7 Li s - 86 1.590374 5 Li dyy 144 -1.584998 7 Li dyy + 73 6.721373 5 Li s 131 -6.727315 7 Li s + 65 -2.239010 5 Li s 123 2.228755 7 Li s + 32 2.140173 2 H s 52 -2.144277 4 H s + 69 -1.806064 5 Li s 127 1.791292 7 Li s + 86 1.590458 5 Li dyy 144 -1.585039 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.495706D-01 - MO Center= 1.5D-02, 9.3D-01, 2.5D-02, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.496006D-01 + MO Center= 1.6D-02, 9.3D-01, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.901075 5 Li s 127 2.906126 7 Li s - 42 2.452589 3 H s 149 2.408987 8 H s - 94 2.155059 6 Li s 43 -2.114768 3 H s - 6 2.091464 1 Li s 150 -2.070968 8 H s - 65 2.006614 5 Li s 123 2.013092 7 Li s + 69 2.904007 5 Li s 127 2.909124 7 Li s + 42 2.452363 3 H s 149 2.408761 8 H s + 94 2.155310 6 Li s 43 -2.116490 3 H s + 6 2.091275 1 Li s 150 -2.072552 8 H s + 65 2.006925 5 Li s 123 2.013474 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.702915D-01 + Vector 84 Occ=0.000000D+00 E= 3.703148D-01 MO Center= -2.2D-02, -8.1D-01, -3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.182578 6 Li s 14 6.979673 1 Li s - 73 -6.752660 5 Li s 131 -6.764893 7 Li s - 10 -2.982649 1 Li s 98 -2.991874 6 Li s - 6 -2.503287 1 Li s 69 2.502759 5 Li s - 127 2.503036 7 Li s 94 -2.474022 6 Li s + 102 7.189152 6 Li s 14 6.985992 1 Li s + 73 -6.759217 5 Li s 131 -6.771117 7 Li s + 10 -2.982993 1 Li s 98 -2.992241 6 Li s + 6 -2.503311 1 Li s 69 2.503157 5 Li s + 127 2.503429 7 Li s 94 -2.474234 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.739021D-01 - MO Center= -2.1D-03, 1.9D-01, -7.7D-03, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.739220D-01 + MO Center= -2.0D-03, 1.9D-01, -7.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.790591 5 Li s 131 -5.776216 7 Li s - 32 1.541418 2 H s 52 -1.541658 4 H s - 75 -1.099495 5 Li py 133 1.088286 7 Li py - 65 -0.952581 5 Li s 69 -0.943235 5 Li s - 123 0.942464 7 Li s 127 0.909457 7 Li s + 73 5.791275 5 Li s 131 -5.777975 7 Li s + 32 1.540369 2 H s 52 -1.540756 4 H s + 75 -1.100503 5 Li py 133 1.089435 7 Li py + 65 -0.952590 5 Li s 69 -0.942502 5 Li s + 123 0.942431 7 Li s 127 0.908997 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.742414D-01 - MO Center= 4.3D-03, -1.0D+00, -6.0D-03, r^2= 9.1D+00 + Vector 86 Occ=0.000000D+00 E= 3.742500D-01 + MO Center= 4.4D-03, -1.0D+00, -6.0D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.168220 6 Li s 14 6.064026 1 Li s - 10 1.505919 1 Li s 98 -1.440668 6 Li s - 114 -1.142687 6 Li dxz 26 1.131077 1 Li dxz - 99 1.020604 6 Li px 104 -1.021614 6 Li py - 11 1.008114 1 Li px 101 1.005516 6 Li pz + 102 -6.176517 6 Li s 14 6.071742 1 Li s + 10 1.504978 1 Li s 98 -1.439782 6 Li s + 114 -1.142223 6 Li dxz 26 1.130598 1 Li dxz + 99 1.020989 6 Li px 104 -1.023413 6 Li py + 11 1.008431 1 Li px 101 1.005887 6 Li pz - Vector 87 Occ=0.000000D+00 E= 3.867090D-01 + Vector 87 Occ=0.000000D+00 E= 3.867196D-01 MO Center= 5.1D-02, 9.0D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.049106 5 Li px 68 1.032258 5 Li pz - 124 -1.015666 7 Li px 126 -0.997843 7 Li pz - 70 -0.678707 5 Li px 72 -0.667435 5 Li pz - 62 -0.658854 5 Li px 128 0.653499 7 Li px - 130 0.651868 7 Li pz 64 -0.637990 5 Li pz + 66 1.049082 5 Li px 68 1.032184 5 Li pz + 124 -1.015759 7 Li px 126 -0.997967 7 Li pz + 70 -0.678829 5 Li px 72 -0.667527 5 Li pz + 62 -0.658830 5 Li px 128 0.653676 7 Li px + 130 0.652077 7 Li pz 64 -0.637939 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.884433D-01 - MO Center= -4.7D-02, -1.1D+00, 2.5D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.884615D-01 + MO Center= -4.6D-02, -1.1D+00, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.149422 6 Li s 10 2.967308 1 Li s - 102 -2.845177 6 Li s 14 2.826496 1 Li s - 94 -2.471090 6 Li s 6 2.441135 1 Li s - 112 1.740721 6 Li dxx 117 1.741972 6 Li dzz - 24 -1.704275 1 Li dxx 29 -1.704949 1 Li dzz + 98 -3.151076 6 Li s 10 2.969019 1 Li s + 102 -2.852218 6 Li s 14 2.833099 1 Li s + 94 -2.470182 6 Li s 6 2.440340 1 Li s + 112 1.740605 6 Li dxx 117 1.741851 6 Li dzz + 24 -1.704217 1 Li dxx 29 -1.704885 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.944520D-01 + Vector 89 Occ=0.000000D+00 E= 3.944590D-01 MO Center= -3.4D-02, 1.6D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.898082 5 Li s 127 5.909758 7 Li s - 10 -3.269977 1 Li s 98 -3.083859 6 Li s - 43 -2.818053 3 H s 150 -2.625209 8 H s - 65 2.046530 5 Li s 123 2.056572 7 Li s - 32 1.940024 2 H s 52 1.945014 4 H s + 69 5.897533 5 Li s 127 5.909329 7 Li s + 10 -3.270004 1 Li s 98 -3.083682 6 Li s + 43 -2.817333 3 H s 150 -2.624521 8 H s + 65 2.046281 5 Li s 123 2.056438 7 Li s + 32 1.939837 2 H s 52 1.944905 4 H s - Vector 90 Occ=0.000000D+00 E= 4.015657D-01 + Vector 90 Occ=0.000000D+00 E= 4.015802D-01 MO Center= -1.6D-02, -8.2D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.775469 2 H s 52 -2.763678 4 H s - 73 2.317776 5 Li s 131 -2.321804 7 Li s - 9 -1.867545 1 Li pz 97 -1.853100 6 Li pz - 7 1.835074 1 Li px 95 1.823555 6 Li px - 33 -1.719706 2 H s 53 1.703946 4 H s + 32 2.775560 2 H s 52 -2.763701 4 H s + 73 2.318541 5 Li s 131 -2.322554 7 Li s + 9 -1.867648 1 Li pz 97 -1.853165 6 Li pz + 7 1.835162 1 Li px 95 1.823620 6 Li px + 33 -1.719677 2 H s 53 1.703878 4 H s - Vector 91 Occ=0.000000D+00 E= 4.184344D-01 + Vector 91 Occ=0.000000D+00 E= 4.184509D-01 MO Center= 5.5D-02, -9.7D-01, 5.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.200312 6 Li s 73 -2.850502 5 Li s - 131 -2.842129 7 Li s 14 2.566876 1 Li s - 69 1.566732 5 Li s 127 1.564891 7 Li s - 96 -1.473593 6 Li py 8 -1.279275 1 Li py - 98 -1.264747 6 Li s 10 -1.203352 1 Li s + 102 3.203323 6 Li s 73 -2.853019 5 Li s + 131 -2.844903 7 Li s 14 2.569232 1 Li s + 69 1.564016 5 Li s 127 1.562211 7 Li s + 96 -1.473784 6 Li py 8 -1.279419 1 Li py + 98 -1.263398 6 Li s 10 -1.201820 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.307663D-01 + Vector 92 Occ=0.000000D+00 E= 4.307737D-01 MO Center= -8.3D-02, -5.3D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.611720 1 Li s 102 -4.422199 6 Li s - 114 -2.396737 6 Li dxz 26 2.380166 1 Li dxz - 8 -1.951080 1 Li py 95 1.930575 6 Li px - 97 1.915934 6 Li pz 7 1.900200 1 Li px - 9 1.853495 1 Li pz 96 1.639143 6 Li py + 14 4.614083 1 Li s 102 -4.424291 6 Li s + 114 -2.396597 6 Li dxz 26 2.380033 1 Li dxz + 8 -1.950993 1 Li py 95 1.930628 6 Li px + 97 1.915977 6 Li pz 7 1.900272 1 Li px + 9 1.853586 1 Li pz 96 1.639011 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.505412D-01 - MO Center= 2.2D-01, -1.0D+00, -3.1D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.505432D-01 + MO Center= 2.2D-01, -1.0D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.821463 4 H s 52 -3.333760 4 H s - 131 -2.590472 7 Li s 33 -2.339915 2 H s - 32 2.119976 2 H s 73 1.956788 5 Li s - 125 1.741833 7 Li py 69 -1.666104 5 Li s - 67 -1.563896 5 Li py 144 -1.516193 7 Li dyy + 53 3.813135 4 H s 52 -3.327742 4 H s + 131 -2.589079 7 Li s 33 -2.350526 2 H s + 32 2.129385 2 H s 73 1.962798 5 Li s + 125 1.741263 7 Li py 69 -1.663138 5 Li s + 67 -1.565908 5 Li py 144 -1.516048 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.509904D-01 - MO Center= -2.8D-01, -9.2D-01, 2.5D-01, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.509978D-01 + MO Center= -2.7D-01, -9.2D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.156734 2 H s 32 -4.233135 2 H s - 53 4.178568 4 H s 52 -3.381837 4 H s - 73 -2.297993 5 Li s 14 2.224929 1 Li s - 127 -1.987125 7 Li s 102 1.968224 6 Li s - 10 -1.649408 1 Li s 98 -1.630366 6 Li s + 33 5.152425 2 H s 32 -4.229404 2 H s + 53 4.186792 4 H s 52 -3.388966 4 H s + 73 -2.295433 5 Li s 14 2.226902 1 Li s + 127 -1.985111 7 Li s 102 1.969923 6 Li s + 10 -1.650194 1 Li s 98 -1.631083 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.536867D-01 - MO Center= 3.2D-03, -1.1D+00, -4.7D-03, r^2= 9.7D+00 + Vector 95 Occ=0.000000D+00 E= 4.536914D-01 + MO Center= 3.2D-03, -1.1D+00, -4.6D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.016980 6 Li pz 95 -1.982880 6 Li px - 9 -1.966484 1 Li pz 7 1.935399 1 Li px - 116 1.129328 6 Li dyz 113 -1.099943 6 Li dxy - 25 1.001001 1 Li dxy 28 -1.005638 1 Li dyz - 124 -0.958122 7 Li px 68 0.944984 5 Li pz + 97 2.017005 6 Li pz 95 -1.982885 6 Li px + 9 -1.966401 1 Li pz 7 1.935319 1 Li px + 116 1.129319 6 Li dyz 113 -1.099933 6 Li dxy + 25 1.000884 1 Li dxy 28 -1.005524 1 Li dyz + 124 -0.958136 7 Li px 68 0.944992 5 Li pz - Vector 96 Occ=0.000000D+00 E= 4.739878D-01 + Vector 96 Occ=0.000000D+00 E= 4.739961D-01 MO Center= 3.5D-02, 1.5D+00, 4.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.018876 6 Li s 14 5.774838 1 Li s - 42 4.519878 3 H s 43 -4.525641 3 H s - 149 -4.449282 8 H s 150 4.366290 8 H s - 7 -1.945801 1 Li px 95 -1.938835 6 Li px - 9 -1.924817 1 Li pz 97 -1.895995 6 Li pz + 102 -6.022907 6 Li s 14 5.778265 1 Li s + 42 4.519845 3 H s 43 -4.525720 3 H s + 149 -4.449220 8 H s 150 4.366312 8 H s + 7 -1.945794 1 Li px 95 -1.938833 6 Li px + 9 -1.924806 1 Li pz 97 -1.895992 6 Li pz - Vector 97 Occ=0.000000D+00 E= 5.026173D-01 + Vector 97 Occ=0.000000D+00 E= 5.026134D-01 MO Center= 2.7D-03, 7.3D-01, 5.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.035044 5 Li s 123 2.026485 7 Li s - 32 1.687257 2 H s 69 -1.693438 5 Li s - 127 -1.694889 7 Li s 52 1.677078 4 H s - 86 -1.618548 5 Li dyy 144 -1.609981 7 Li dyy - 43 1.377467 3 H s 88 -1.256207 5 Li dzz + 65 2.034895 5 Li s 123 2.026331 7 Li s + 32 1.687502 2 H s 69 -1.693056 5 Li s + 127 -1.694524 7 Li s 52 1.677347 4 H s + 86 -1.618456 5 Li dyy 144 -1.609883 7 Li dyy + 43 1.377291 3 H s 88 -1.256093 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.500301D-01 + MO Center= 2.5D-02, 5.3D-02, 2.5D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.045427 1 Li s 102 -8.074607 6 Li s + 7 -3.537904 1 Li px 95 -3.535412 6 Li px + 9 -3.489540 1 Li pz 97 -3.467917 6 Li pz + 112 2.674301 6 Li dxx 24 -2.642484 1 Li dxx + 117 2.635267 6 Li dzz 29 -2.611305 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.016640D-01 + MO Center= 2.5D-03, 4.6D-01, 5.7D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.003928 5 Li s 131 -4.018664 7 Li s + 65 2.732146 5 Li s 123 -2.730096 7 Li s + 86 -2.102808 5 Li dyy 144 2.094403 7 Li dyy + 67 1.978795 5 Li py 125 -1.968346 7 Li py + 146 1.721683 7 Li dzz 83 -1.702421 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.755554D-01 + MO Center= 2.5D-02, 9.6D-01, 2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.429063 4 H s 32 2.415516 2 H s + 73 1.649529 5 Li s 131 -1.609175 7 Li s + 33 -1.371997 2 H s 53 1.363474 4 H s + 65 1.182471 5 Li s 123 -1.175518 7 Li s + 85 0.973544 5 Li dxz 143 -0.949665 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.795382D-01 + MO Center= -1.8D-02, -1.3D-01, -1.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.906322 1 Li s 131 -4.589140 7 Li s + 73 -4.562724 5 Li s 102 4.371188 6 Li s + 6 3.354644 1 Li s 94 3.293508 6 Li s + 96 -3.035852 6 Li py 126 -3.031566 7 Li pz + 8 -2.999426 1 Li py 66 -2.966767 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.411838D-01 + MO Center= 2.9D-02, 4.8D-01, 2.1D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.139653 3 H s 149 2.002860 8 H s + 94 1.961647 6 Li s 6 1.836034 1 Li s + 126 1.794392 7 Li pz 66 1.776917 5 Li px + 68 -1.769615 5 Li pz 124 -1.731727 7 Li px + 65 1.609737 5 Li s 69 -1.576473 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.502382D-01 + MO Center= -3.1D-02, -7.8D-01, -4.8D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.232497 4 H s 32 2.153515 2 H s + 123 1.640166 7 Li s 65 -1.547964 5 Li s + 146 -0.756334 7 Li dzz 141 -0.752211 7 Li dxx + 29 -0.716700 1 Li dzz 112 -0.718565 6 Li dxx + 24 0.697160 1 Li dxx 117 0.691352 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.858167D-01 + MO Center= -1.9D-01, -1.0D+00, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.065125 1 Li pz 95 1.054372 6 Li px + 29 0.951498 1 Li dzz 112 -0.929662 6 Li dxx + 24 -0.918872 1 Li dxx 117 0.910508 6 Li dzz + 97 -0.861796 6 Li pz 7 -0.829927 1 Li px + 37 0.701953 2 H px 39 0.692046 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.869169D-01 + MO Center= 1.6D-01, -8.3D-01, -1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.459386 1 Li s 94 -2.404825 6 Li s + 102 2.341969 6 Li s 6 2.324775 1 Li s + 98 1.572129 6 Li s 10 -1.473029 1 Li s + 43 1.179716 3 H s 150 -1.183882 8 H s + 7 1.076052 1 Li px 97 1.005973 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.293196D-01 + MO Center= 2.1D-02, 9.9D-01, 2.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.322232 1 Li s 73 -1.270414 5 Li s + 131 -1.276115 7 Li s 102 1.267971 6 Li s + 6 1.078717 1 Li s 8 -1.077251 1 Li py + 67 -1.055078 5 Li py 126 -1.052853 7 Li pz + 125 -1.047197 7 Li py 66 -1.031102 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.616910D-01 + MO Center= 2.0D-02, 1.5D+00, 2.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.868135 3 H pz 47 0.855026 3 H px + 156 0.834821 8 H pz 154 -0.821813 8 H px + 88 0.449946 5 Li dzz 141 -0.448857 7 Li dxx + 146 0.381110 7 Li dzz 83 -0.378472 5 Li dxx + 66 0.344923 5 Li px 126 -0.344684 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.713406D-01 + MO Center= 2.0D-02, -2.8D-01, -3.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.621051 5 Li s 123 1.556171 7 Li s + 6 -1.191906 1 Li s 94 -1.164752 6 Li s + 73 -0.887556 5 Li s 14 0.878311 1 Li s + 67 -0.835283 5 Li py 131 -0.808378 7 Li s + 33 -0.794577 2 H s 53 -0.767259 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.781881D-01 + MO Center= -1.0D-02, -2.3D-01, 4.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.113545 2 H s 52 -3.113629 4 H s + 131 1.437098 7 Li s 73 -1.391692 5 Li s + 123 -1.370583 7 Li s 125 1.286355 7 Li py + 65 1.279589 5 Li s 67 -1.255043 5 Li py + 124 -0.966656 7 Li px 126 0.958277 7 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.497999D-01 + MO Center= -3.4D-03, 8.3D-01, 4.2D-04, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.562541 6 Li s 14 7.362579 1 Li s + 7 -2.076905 1 Li px 9 -2.050449 1 Li pz + 95 -2.001264 6 Li px 97 -1.962966 6 Li pz + 42 1.564131 3 H s 149 -1.295652 8 H s + 96 1.193001 6 Li py 26 -1.147584 1 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.725021D-01 + MO Center= 3.9D-02, -2.5D-01, 3.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.956626 2 H s 52 2.962584 4 H s + 123 -1.849512 7 Li s 65 -1.838198 5 Li s + 149 1.484676 8 H s 42 1.302381 3 H s + 14 -0.825509 1 Li s 95 0.801955 6 Li px + 97 0.787469 6 Li pz 150 -0.761051 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.113456D+00 + MO Center= 2.1D-02, 8.9D-01, 1.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.318073 3 H s 148 -2.301905 8 H s + 14 1.831931 1 Li s 94 -1.742639 6 Li s + 102 -1.750590 6 Li s 6 1.693165 1 Li s + 154 1.080386 8 H px 47 1.072819 3 H px + 49 1.058911 3 H pz 156 1.062302 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.118765D+00 + MO Center= 1.8D-03, 4.6D-01, 3.4D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.876723 7 Li dxy 78 0.871119 5 Li dxy + 81 0.863315 5 Li dyz 139 -0.857173 7 Li dyz + 142 0.706349 7 Li dxy 87 -0.697668 5 Li dyz + 84 -0.689783 5 Li dxy 145 0.676752 7 Li dyz + 9 -0.467168 1 Li pz 97 0.461683 6 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.128490D+00 + MO Center= -7.5D-03, 6.2D-02, -6.7D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.642116 1 Li s 98 -2.624013 6 Li s + 6 1.286583 1 Li s 94 -1.282993 6 Li s + 102 -1.261004 6 Li s 14 1.222832 1 Li s + 136 0.782805 7 Li dxy 78 0.772981 5 Li dxy + 81 0.772128 5 Li dyz 139 0.758408 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.146730D+00 + MO Center= 3.0D-02, -6.5D-01, -5.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.591216 5 Li s 127 2.445049 7 Li s + 98 -2.060852 6 Li s 10 -2.007478 1 Li s + 94 -1.859103 6 Li s 6 -1.801828 1 Li s + 65 1.627212 5 Li s 123 1.468332 7 Li s + 73 -1.262069 5 Li s 102 1.163191 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.148622D+00 + MO Center= 6.3D-03, 1.1D-01, 4.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.963257 7 Li s 65 1.812683 5 Li s + 127 -1.785268 7 Li s 69 1.594607 5 Li s + 131 1.524430 7 Li s 73 -1.383246 5 Li s + 53 -1.208601 4 H s 33 1.152472 2 H s + 137 -0.952118 7 Li dxz 79 0.925268 5 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.154033D+00 + MO Center= -7.3D-02, 6.2D-01, -6.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.631832 5 Li dxx 140 -0.630845 7 Li dzz + 82 -0.558755 5 Li dzz 135 0.559588 7 Li dxx + 22 0.500416 1 Li dyz 19 -0.493635 1 Li dxy + 28 -0.445426 1 Li dyz 25 0.439210 1 Li dxy + 141 -0.373414 7 Li dxx 88 0.370923 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.156443D+00 + MO Center= 7.2D-02, 3.7D-01, 1.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.275054 5 Li s 123 -1.267018 7 Li s + 73 -1.194409 5 Li s 131 1.160503 7 Li s + 127 -0.767588 7 Li s 81 0.749160 5 Li dyz + 69 0.734300 5 Li s 87 -0.733417 5 Li dyz + 78 -0.721217 5 Li dxy 136 -0.718668 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.159614D+00 + MO Center= -5.3D-02, 6.1D-01, 5.0D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.507344 7 Li s 69 1.483749 5 Li s + 33 -1.344231 2 H s 14 -1.310658 1 Li s + 43 -1.304577 3 H s 53 -1.302745 4 H s + 150 -1.282586 8 H s 73 1.199740 5 Li s + 131 1.196351 7 Li s 102 -1.185870 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.180653D+00 + MO Center= -1.6D-02, -7.7D-01, -1.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.014905 1 Li s 94 -3.974064 6 Li s + 27 -1.585015 1 Li dyy 115 1.567865 6 Li dyy + 98 -1.520077 6 Li s 10 1.506535 1 Li s + 26 1.163660 1 Li dxz 114 -1.164721 6 Li dxz + 29 -0.925566 1 Li dzz 117 0.921946 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.185800D+00 + MO Center= 4.2D-03, -9.7D-01, 2.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.816666 1 Li dyz 107 -0.801817 6 Li dxy + 110 0.805470 6 Li dyz 19 0.797398 1 Li dxy + 116 -0.757733 6 Li dyz 113 0.747792 6 Li dxy + 28 0.738747 1 Li dyz 25 -0.728469 1 Li dxy + 9 0.472535 1 Li pz 95 0.464079 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.206900D+00 + MO Center= -3.3D-02, -1.0D+00, -3.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.907997 6 Li s 6 2.884828 1 Li s + 108 1.087868 6 Li dxz 20 -1.081771 1 Li dxz + 98 -1.069051 6 Li s 10 1.053108 1 Li s + 114 -0.941796 6 Li dxz 26 0.934593 1 Li dxz + 115 0.752401 6 Li dyy 27 -0.727739 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.212745D+00 + MO Center= 6.0D-03, 1.3D-01, -2.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.241723 4 H s 33 1.187235 2 H s + 85 0.969766 5 Li dxz 143 -0.965158 7 Li dxz + 79 -0.946415 5 Li dxz 137 0.937712 7 Li dxz + 69 -0.566852 5 Li s 127 0.567811 7 Li s + 68 -0.508914 5 Li pz 126 -0.500947 7 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.224017D+00 + MO Center= -8.0D-02, -4.8D-01, -6.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.021843 2 H s 53 1.992071 4 H s + 65 -1.379225 5 Li s 123 -1.380563 7 Li s + 102 1.307822 6 Li s 32 -1.185429 2 H s + 52 -1.178295 4 H s 73 -0.929040 5 Li s + 131 -0.925293 7 Li s 98 -0.919385 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.248614D+00 + MO Center= -6.6D-02, -7.2D-02, -7.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.364627 5 Li s 123 3.353642 7 Li s + 6 2.538979 1 Li s 94 2.264896 6 Li s + 102 2.261187 6 Li s 73 -1.667452 5 Li s + 131 -1.667478 7 Li s 69 1.369199 5 Li s + 127 1.367458 7 Li s 112 -1.321528 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.258958D+00 + MO Center= -3.1D-02, -3.9D-01, -1.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.332038 6 Li s 10 0.787817 1 Li s + 65 0.604828 5 Li s 115 -0.596737 6 Li dyy + 123 0.599621 7 Li s 98 0.586583 6 Li s + 69 -0.564661 5 Li s 127 -0.558729 7 Li s + 96 -0.526894 6 Li py 19 -0.482597 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.265617D+00 + MO Center= 1.6D-01, -6.9D-01, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.465806 1 Li s 102 -5.082174 6 Li s + 9 -1.408226 1 Li pz 7 -1.337564 1 Li px + 95 -1.290638 6 Li px 94 1.277529 6 Li s + 97 -1.170466 6 Li pz 149 -1.085802 8 H s + 25 -1.022625 1 Li dxy 116 -1.025787 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.265936D+00 + MO Center= -3.2D-02, -7.3D-01, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.741006 1 Li s 102 -4.413421 6 Li s + 7 -1.248698 1 Li px 9 -1.134707 1 Li pz + 97 -1.116201 6 Li pz 94 1.106404 6 Li s + 95 -1.025871 6 Li px 113 -0.942341 6 Li dxy + 149 -0.938663 8 H s 28 -0.923294 1 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.296662D+00 + MO Center= -1.9D-04, -1.1D-01, -3.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.891727 5 Li s 123 -1.895726 7 Li s + 80 -0.847838 5 Li dyy 138 0.842627 7 Li dyy + 83 -0.833941 5 Li dxx 88 -0.831075 5 Li dzz + 141 0.830250 7 Li dxx 146 0.832889 7 Li dzz + 86 -0.725726 5 Li dyy 144 0.726728 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.333726D+00 + MO Center= -2.0D-02, -7.0D-01, -1.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.691532 7 Li s 65 2.673099 5 Li s + 131 1.279468 7 Li s 73 -1.253075 5 Li s + 86 -0.891652 5 Li dyy 144 0.895182 7 Li dyy + 83 -0.781589 5 Li dxx 88 -0.781978 5 Li dzz + 141 0.782285 7 Li dxx 146 0.771276 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.347689D+00 + MO Center= -1.5D-02, -4.3D-01, -1.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.417849 5 Li s 127 -2.415583 7 Li s + 6 2.359060 1 Li s 94 2.082714 6 Li s + 102 -1.803846 6 Li s 73 1.732260 5 Li s + 131 1.723541 7 Li s 10 1.665506 1 Li s + 14 -1.673683 1 Li s 98 1.666219 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.385096D+00 + MO Center= 4.6D-02, 1.4D+00, 5.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.477602 8 H s 41 4.412746 3 H s + 94 -2.721390 6 Li s 47 2.309785 3 H px + 154 2.305832 8 H px 49 2.273945 3 H pz + 156 2.272265 8 H pz 6 1.989920 1 Li s + 14 1.849319 1 Li s 43 -1.832894 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.496751D+00 + MO Center= 2.7D-02, 1.9D-01, -6.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.842267 5 Li s 123 13.284002 7 Li s + 6 9.820390 1 Li s 94 9.417054 6 Li s + 83 -4.854943 5 Li dxx 88 -4.861453 5 Li dzz + 86 -4.775002 5 Li dyy 141 -4.667057 7 Li dxx + 146 -4.681536 7 Li dzz 144 -4.580539 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.499840D+00 + MO Center= -3.3D-02, 9.7D-01, 5.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.256577 7 Li s 65 16.831296 5 Li s + 144 5.936129 7 Li dyy 86 -5.795088 5 Li dyy + 146 5.771542 7 Li dzz 141 5.742094 7 Li dxx + 83 -5.612141 5 Li dxx 88 -5.597398 5 Li dzz + 119 2.950071 7 Li s 61 -2.875854 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.568518D+00 + MO Center= -2.8D-02, -6.3D-01, -2.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.671524 1 Li s 94 14.472315 6 Li s + 65 -9.712756 5 Li s 123 -9.747512 7 Li s + 27 -5.406902 1 Li dyy 115 -5.382049 6 Li dyy + 24 -5.236950 1 Li dxx 29 -5.239481 1 Li dzz + 112 -5.126898 6 Li dxx 117 -5.123491 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.594605D+00 + MO Center= -3.8D-03, -1.3D+00, -1.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.428931 6 Li s 6 16.062696 1 Li s + 112 6.440167 6 Li dxx 117 6.412804 6 Li dzz + 24 -6.343459 1 Li dxx 29 -6.322203 1 Li dzz + 115 5.910271 6 Li dyy 27 -5.746493 1 Li dyy + 14 5.704497 1 Li s 102 -5.658269 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.326700D+00 + MO Center= 4.1D-02, 1.7D+00, 4.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.585392 3 H s 148 -3.559204 8 H s + 42 -2.205682 3 H s 149 2.128222 8 H s + 43 1.832084 3 H s 150 -1.750422 8 H s + 40 -1.136971 3 H s 147 1.112306 8 H s + 47 0.651184 3 H px 154 0.646817 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.345111D+00 + MO Center= 1.9D-02, 2.5D-01, 4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.070428 5 Li s 127 2.074974 7 Li s + 32 1.714958 2 H s 52 1.680371 4 H s + 65 1.618775 5 Li s 123 1.613291 7 Li s + 33 -1.491904 2 H s 53 -1.471085 4 H s + 31 -1.411349 2 H s 51 -1.385397 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.358163D+00 + MO Center= 1.3D-02, 5.6D-01, -3.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.778943 4 H s 32 1.739873 2 H s + 43 1.526492 3 H s 41 1.420320 3 H s + 51 -1.342455 4 H s 42 -1.331421 3 H s + 150 1.336104 8 H s 31 -1.315769 2 H s + 53 -1.238187 4 H s 33 -1.218001 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.363294D+00 + MO Center= -2.0D-02, -9.9D-01, -2.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.693472 2 H s 52 -2.695229 4 H s + 31 -1.922802 2 H s 51 1.923485 4 H s + 33 -1.553569 2 H s 53 1.554830 4 H s + 73 1.195851 5 Li s 131 -1.201037 7 Li s + 30 1.156801 2 H s 50 -1.157516 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.153503D+00 + MO Center= 4.7D-02, 1.7D+00, 5.4D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.825196 5 Li s 123 0.825002 7 Li s + 148 0.756483 8 H s 41 0.748581 3 H s + 69 -0.618735 5 Li s 127 -0.619177 7 Li s + 43 0.548333 3 H s 44 0.538737 3 H px + 151 -0.535533 8 H px 46 0.531058 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.730372D+00 + MO Center= 1.7D-02, 7.2D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.224861 1 Li s 94 1.180255 6 Li s + 42 0.858625 3 H s 149 0.834495 8 H s + 65 0.714978 5 Li s 123 0.715709 7 Li s + 45 0.708582 3 H py 152 0.695307 8 H py + 32 -0.672989 2 H s 52 -0.666768 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.760900D+00 + MO Center= 2.4D-02, 6.0D-01, 2.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.996795 4 H s 32 0.991195 2 H s + 153 0.482336 8 H pz 151 -0.474674 8 H px + 46 0.472192 3 H pz 44 -0.465624 3 H px + 56 0.353736 4 H pz 34 -0.344594 2 H px + 36 0.339368 2 H pz 54 -0.335026 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.776586D+00 + MO Center= 3.6D-03, 7.9D-02, 9.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.742968 6 Li s 6 0.723407 1 Li s + 10 -0.713795 1 Li s 94 -0.692788 6 Li s + 45 0.572298 3 H py 152 -0.570226 8 H py + 34 -0.490957 2 H px 54 -0.486308 4 H px + 36 -0.479008 2 H pz 56 -0.479773 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.798497D+00 + MO Center= 3.3D-02, 1.7D+00, 4.1D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.663560 3 H pz 44 0.653884 3 H px + 153 0.637711 8 H pz 151 -0.628510 8 H px + 49 0.551427 3 H pz 47 -0.543468 3 H px + 156 -0.533122 8 H pz 154 0.525458 8 H px + 66 -0.122355 5 Li px 88 -0.120292 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.838779D+00 + MO Center= 1.6D-02, 1.3D-01, 1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.109212 2 H s 52 -1.109673 4 H s + 65 1.069088 5 Li s 123 -1.071546 7 Li s + 35 -0.465064 2 H py 55 0.463130 4 H py + 73 -0.429095 5 Li s 131 0.430239 7 Li s + 153 -0.424538 8 H pz 151 0.418549 8 H px + + Vector 147 Occ=0.000000D+00 E= 3.852429D+00 + MO Center= -2.7D-02, -1.0D+00, -1.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.657384 2 H px 54 -0.645204 4 H px + 56 -0.643089 4 H pz 36 0.638183 2 H pz + 37 -0.517740 2 H px 57 0.508291 4 H px + 59 0.506524 4 H pz 39 -0.502713 2 H pz + 9 -0.382895 1 Li pz 95 -0.383343 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.879314D+00 + MO Center= 1.7D-02, 6.2D-01, 2.5D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.231282 6 Li s 14 4.127765 1 Li s + 7 -1.130589 1 Li px 9 -1.108516 1 Li pz + 95 -1.111334 6 Li px 97 -1.093348 6 Li pz + 45 0.733584 3 H py 24 -0.709792 1 Li dxx + 29 -0.697468 1 Li dzz 112 0.697643 6 Li dxx + + Vector 149 Occ=0.000000D+00 E= 3.885964D+00 + MO Center= -2.6D-02, -9.9D-01, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.726553 2 H py 55 -0.727415 4 H py + 38 -0.610684 2 H py 58 0.610991 4 H py + 67 0.481172 5 Li py 125 -0.482788 7 Li py + 36 0.423808 2 H pz 54 -0.408611 4 H px + 131 -0.406029 7 Li s 73 0.402685 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.912917D+00 + MO Center= -5.1D-03, -7.2D-01, -1.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.866514 1 Li s 55 0.753932 4 H py + 35 0.749287 2 H py 73 -0.668495 5 Li s + 131 -0.669570 7 Li s 58 -0.653083 4 H py + 38 -0.649393 2 H py 67 -0.620789 5 Li py + 125 -0.615379 7 Li py 126 -0.580101 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.974886D+00 + MO Center= 5.8D-03, -3.0D-01, 2.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.437084 2 H s 52 1.440845 4 H s + 65 -0.838470 5 Li s 123 -0.833639 7 Li s + 149 0.653916 8 H s 33 -0.636396 2 H s + 53 -0.636977 4 H s 42 0.606475 3 H s + 56 -0.548355 4 H pz 34 -0.537645 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.328367D+00 + MO Center= 7.7D-02, 8.9D-01, -5.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.089230 5 Li s 123 2.953767 7 Li s + 60 -1.175746 5 Li s 118 -1.125656 7 Li s + 61 0.968421 5 Li s 119 0.928061 7 Li s + 86 -0.779992 5 Li dyy 144 -0.744857 7 Li dyy + 80 -0.727496 5 Li dyy 77 -0.710979 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.330858D+00 + MO Center= -5.7D-02, 9.3D-01, 8.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.128500 7 Li s 65 2.996130 5 Li s + 118 1.163135 7 Li s 60 -1.112376 5 Li s + 119 -0.941017 7 Li s 61 0.898958 5 Li s + 141 0.821086 7 Li dxx 146 0.819438 7 Li dzz + 144 0.813204 7 Li dyy 73 0.796475 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.333083D+00 + MO Center= -2.6D-02, -1.3D+00, -3.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.067966 1 Li s 94 -3.048513 6 Li s + 1 -1.152403 1 Li s 89 1.149093 6 Li s + 2 0.959305 1 Li s 90 -0.957415 6 Li s + 21 -0.681183 1 Li dyy 27 -0.682443 1 Li dyy + 109 0.680334 6 Li dyy 18 -0.676084 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.398290D+00 + MO Center= -1.9D-02, -1.3D+00, -2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.019942 1 Li s 94 3.032842 6 Li s + 1 -1.131910 1 Li s 89 -1.135821 6 Li s + 2 0.924654 1 Li s 90 0.927899 6 Li s + 24 -0.780092 1 Li dxx 29 -0.779892 1 Li dzz + 112 -0.782947 6 Li dxx 117 -0.783166 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.894748D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.399454 3 H s 148 -1.404052 8 H s + 149 -1.056256 8 H s 42 1.049866 3 H s + 47 0.956674 3 H px 154 0.958971 8 H px + 49 0.942059 3 H pz 156 0.944846 8 H pz + 44 -0.789787 3 H px 151 -0.790971 8 H px alpha - beta orbital overlaps @@ -28619,72 +44907,72 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 15 16 19 17 18 23 - overlap 0.872 0.840 0.972 0.859 0.973 0.980 0.884 0.781 0.866 0.848 + overlap 0.872 0.840 0.972 0.859 0.973 0.980 0.880 0.779 0.868 0.849 alpha 21 22 23 24 25 26 27 28 29 30 - beta 25 22 28 20 22 21 24 30 27 31 - overlap 0.624 0.553 0.976 0.970 0.584 0.605 0.697 0.832 0.747 0.942 + beta 21 22 28 20 22 21 24 29 27 31 + overlap 0.670 0.599 0.988 0.971 0.580 0.605 0.696 0.854 0.790 0.942 alpha 31 32 33 34 35 36 37 38 39 40 - beta 29 32 33 37 35 36 34 39 38 40 - overlap 0.860 0.880 0.970 0.928 0.925 0.964 0.952 0.740 0.733 0.940 + beta 30 32 33 36 35 37 34 39 38 40 + overlap 0.860 0.908 0.968 0.922 0.966 0.906 0.930 0.780 0.772 0.930 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 47 45 44 46 48 49 53 - overlap 0.945 0.976 0.942 0.845 0.854 0.839 0.947 0.845 0.973 0.832 + overlap 0.947 0.976 0.943 0.837 0.838 0.848 0.947 0.845 0.973 0.833 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 54 56 55 51 52 57 58 60 59 - overlap 0.928 0.990 0.682 0.986 0.718 0.934 0.957 0.967 0.771 0.753 + overlap 0.927 0.990 0.684 0.986 0.720 0.935 0.957 0.967 0.755 0.736 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 65 63 64 66 67 69 68 72 - overlap 0.886 0.969 0.957 0.969 0.870 0.968 0.789 0.741 0.966 0.992 + overlap 0.886 0.970 0.957 0.969 0.870 0.968 0.789 0.741 0.966 0.992 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 70 73 74 76 75 77 79 78 80 - overlap 0.920 0.976 0.982 0.932 0.988 0.950 0.920 0.983 0.748 0.754 + overlap 0.920 0.976 0.982 0.932 0.988 0.950 0.921 0.983 0.746 0.753 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 86 84 88 87 89 90 - overlap 0.896 0.997 0.953 0.997 0.933 0.922 0.933 0.989 0.889 0.994 + overlap 0.896 0.997 0.953 0.996 0.933 0.922 0.933 0.989 0.889 0.994 alpha 91 92 93 94 95 96 97 98 99 100 beta 96 91 92 94 93 95 97 98 99 100 - overlap 0.906 0.963 0.940 0.975 0.982 0.996 0.987 0.947 0.998 0.994 + overlap 0.906 0.963 0.940 0.975 0.983 0.996 0.987 0.947 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.999 0.995 0.995 0.991 0.991 0.997 0.999 0.980 0.979 0.998 + overlap 0.999 0.995 0.995 0.992 0.991 0.997 0.999 0.979 0.978 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 116 115 117 118 119 120 - overlap 0.997 0.955 0.954 0.960 0.726 0.987 0.938 0.728 0.993 0.951 + overlap 0.997 0.955 0.954 0.960 0.725 0.987 0.938 0.727 0.993 0.951 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 124 123 122 125 127 126 128 129 131 - overlap 0.975 0.936 0.983 0.875 0.947 0.703 0.958 0.733 0.991 0.993 + overlap 0.975 0.937 0.983 0.876 0.947 0.717 0.958 0.749 0.991 0.993 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 137 138 140 139 - overlap 0.986 0.994 0.997 0.998 0.998 0.999 0.990 0.830 1.000 0.829 + overlap 0.986 0.994 0.997 0.998 0.998 0.999 0.990 0.829 1.000 0.828 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 146 147 145 149 150 148 - overlap 0.993 0.956 0.868 0.956 0.871 0.990 0.870 0.877 0.887 0.936 + overlap 0.993 0.956 0.868 0.956 0.871 0.990 0.870 0.878 0.886 0.937 alpha 151 152 153 154 155 156 @@ -28699,13 +44987,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00804723 y = -0.23852594 z = -0.00953128 + x = -0.00804627 y = -0.23856896 z = -0.00953110 moments of inertia (a.u.) ------------------ - 349.640644442526 -1.385602064317 74.236847364098 - -1.385602064317 388.753951286080 -0.623944811832 - 74.236847364098 -0.623944811832 347.199247198702 + 349.645037097094 -1.385617415038 74.237806575492 + -1.385617415038 388.758776351861 -0.624175072961 + 74.237806575492 -0.624175072961 347.203220410344 Multipole analysis of the density --------------------------------- @@ -28714,18 +45002,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.010154 0.027213 0.037842 -0.054900 - 1 0 1 0 0.392156 0.278358 1.770354 -1.656556 - 1 0 0 1 0.008241 0.028970 0.044736 -0.065465 + 1 1 0 0 0.010147 0.027197 0.037840 -0.054890 + 1 0 1 0 0.392040 0.278607 1.770449 -1.657016 + 1 0 0 1 0.008235 0.028960 0.044738 -0.065463 - 2 2 0 0 -4.838164 -52.598903 -39.997516 87.758255 - 2 1 1 0 0.233339 -0.252460 -0.546485 1.032285 - 2 1 0 1 -6.750822 12.179292 17.227031 -36.157145 - 2 0 2 0 -5.318633 -47.755880 -40.743908 83.181155 - 2 0 1 1 0.188166 -0.121638 -0.417562 0.727366 - 2 0 0 2 -4.624134 -53.012042 -40.557958 88.945867 + 2 2 0 0 -4.838096 -52.599457 -39.997545 87.758906 + 2 1 1 0 0.233348 -0.252455 -0.546484 1.032287 + 2 1 0 1 -6.751395 12.178971 17.226925 -36.157290 + 2 0 2 0 -5.318073 -47.756095 -40.744174 83.182197 + 2 0 1 1 0.188189 -0.121684 -0.417615 0.727488 + 2 0 0 2 -4.624047 -53.012696 -40.558044 88.946692 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 25.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -28741,26 +45089,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.115913 -2.397713 -2.095395 -0.000131 -0.000085 -0.000148 - 2 h -2.081927 -1.900709 2.030079 0.000735 -0.000736 -0.000826 - 3 h -0.508199 3.350716 -0.484360 0.002783 -0.002522 0.002715 - 4 h 2.003999 -1.877669 -2.120526 -0.000859 -0.000768 0.000788 - 5 li 2.987903 1.732050 -2.991711 -0.000569 0.003154 0.000833 - 6 li 2.028259 -2.531825 1.983017 0.000153 0.000044 0.000131 - 7 li -2.951080 1.698175 3.043994 0.000827 0.003116 -0.000588 - 8 h 0.683723 3.269043 0.689628 -0.002939 -0.002203 -0.002906 + 1 li -2.115924 -2.397783 -2.095411 -0.000131 -0.000086 -0.000148 + 2 h -2.081869 -1.900634 2.030016 0.000736 -0.000734 -0.000827 + 3 h -0.508188 3.350758 -0.484349 0.002785 -0.002522 0.002718 + 4 h 2.003939 -1.877598 -2.120468 -0.000860 -0.000767 0.000789 + 5 li 2.987928 1.732002 -2.991737 -0.000569 0.003154 0.000833 + 6 li 2.028272 -2.531890 1.983030 0.000154 0.000043 0.000131 + 7 li -2.951104 1.698129 3.044023 0.000826 0.003115 -0.000588 + 8 h 0.683709 3.269085 0.689620 -0.002942 -0.002203 -0.002908 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.88 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.89 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -29.68719363 -5.1D-04 0.00315 0.00169 0.05136 0.08951 476.4 +@ 6 -29.68719395 -5.1D-04 0.00315 0.00170 0.05136 0.08958 32.4 @@ -28795,9 +45143,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -28821,7 +45169,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -28833,1959 +45181,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 461.0 - Time prior to 1st pass: 461.0 + Time after variat. SCF: 32.6 + Time prior to 1st pass: 32.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6874800823 -4.88D+01 2.29D-04 1.50D-05 465.5 + d= 0,ls=0.0,diis 1 -29.6874805915 -4.88D+01 2.29D-04 1.51D-05 32.8 5.74D-05 1.51D-05 - d= 0,ls=0.0,diis 2 -29.6874885290 -8.45D-06 1.89D-04 4.34D-06 469.9 - 1.80D-05 2.89D-06 - d= 0,ls=0.0,diis 3 -29.6874916649 -3.14D-06 7.91D-05 1.96D-06 474.1 - 4.77D-06 4.00D-07 - d= 0,ls=0.0,diis 4 -29.6874927741 -1.11D-06 1.59D-05 7.09D-08 478.6 + d= 0,ls=0.0,diis 2 -29.6874890578 -8.47D-06 1.89D-04 4.34D-06 33.1 + 1.80D-05 2.90D-06 + d= 0,ls=0.0,diis 3 -29.6874921979 -3.14D-06 7.89D-05 1.96D-06 33.3 + 4.79D-06 4.01D-07 + d= 0,ls=0.0,diis 4 -29.6874933092 -1.11D-06 1.61D-05 7.11D-08 33.5 1.87D-06 2.49D-08 - d= 0,ls=0.0,diis 5 -29.6874928006 -2.66D-08 1.16D-05 1.44D-08 483.1 - 8.44D-07 8.16D-09 - d= 0,ls=0.0,diis 6 -29.6874928202 -1.95D-08 5.37D-06 2.45D-09 487.5 - 4.96D-07 1.51D-09 + d= 0,ls=0.0,diis 5 -29.6874933359 -2.67D-08 1.15D-05 1.44D-08 33.8 + 8.37D-07 8.15D-09 + d= 0,ls=0.0,diis 6 -29.6874933552 -1.94D-08 5.49D-06 2.46D-09 34.0 + 4.98D-07 1.51D-09 - Total DFT energy = -29.687492820155 - One electron energy = -76.736440582470 - Coulomb energy = 33.807232623714 - Exchange-Corr. energy = -5.828481684794 - Nuclear repulsion energy = 19.070196823395 + Total DFT energy = -29.687493355240 + One electron energy = -76.736356561688 + Coulomb energy = 33.807202379424 + Exchange-Corr. energy = -5.828482594510 + Nuclear repulsion energy = 19.070143421534 - Numeric. integr. density = 15.000010754399 + Numeric. integr. density = 15.000010786442 - Total iterative time = 26.5s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.788860D+00 + Vector 1 Occ=1.000000D+00 E=-1.788858D+00 MO Center= 1.6D+00, 9.1D-01, -1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587307 5 Li s 61 0.433577 5 Li s + 60 0.587307 5 Li s 61 0.433578 5 Li s + 65 0.104347 5 Li s 86 -0.042713 5 Li dyy + 83 -0.042039 5 Li dxx 88 -0.042110 5 Li dzz + 73 -0.027054 5 Li s 131 0.027182 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.788753D+00 + Vector 2 Occ=1.000000D+00 E=-1.788750D+00 MO Center= -1.6D+00, 8.9D-01, 1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587300 7 Li s 119 0.433610 7 Li s + 118 0.587300 7 Li s 119 0.433611 7 Li s + 123 0.104245 7 Li s 144 -0.042642 7 Li dyy + 141 -0.041874 7 Li dxx 146 -0.041978 7 Li dzz + 73 0.028987 5 Li s 131 -0.028861 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762096D+00 + Vector 3 Occ=1.000000D+00 E=-1.762095D+00 MO Center= -8.5D-01, -1.3D+00, -8.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.549806 1 Li s 2 0.403648 1 Li s - 89 0.208144 6 Li s 90 0.153683 6 Li s + 1 0.549761 1 Li s 2 0.403616 1 Li s + 89 0.208260 6 Li s 90 0.153769 6 Li s + 6 0.106135 1 Li s 24 -0.044214 1 Li dxx + 29 -0.044176 1 Li dzz 27 -0.043567 1 Li dyy + 94 0.040714 6 Li s 102 -0.029373 6 Li s Vector 4 Occ=1.000000D+00 E=-1.761881D+00 MO Center= 8.0D-01, -1.3D+00, 7.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.549961 6 Li s 90 0.402934 6 Li s - 1 -0.208526 1 Li s 2 -0.151916 1 Li s + 89 0.549917 6 Li s 90 0.402901 6 Li s + 1 -0.208643 1 Li s 2 -0.152002 1 Li s + 94 0.105905 6 Li s 112 -0.046995 6 Li dxx + 117 -0.046847 6 Li dzz 115 -0.044340 6 Li dyy + 6 -0.039588 1 Li s 98 0.029012 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.325392D-01 + Vector 5 Occ=1.000000D+00 E=-4.325344D-01 MO Center= 4.5D-02, 1.7D+00, 5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242139 3 H s 148 0.241569 8 H s + 41 0.242138 3 H s 148 0.241568 8 H s 40 0.167706 3 H s 147 0.167743 8 H s - 149 0.163767 8 H s 42 0.162324 3 H s + 149 0.163770 8 H s 42 0.162327 3 H s + 65 0.084082 5 Li s 123 0.084009 7 Li s + 69 0.057341 5 Li s 127 0.057362 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.865937D-01 + Vector 6 Occ=1.000000D+00 E=-2.865952D-01 MO Center= -1.7D-02, -8.4D-01, -2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.212964 2 H s 52 0.213346 4 H s - 6 0.211635 1 Li s 94 0.210493 6 Li s - 31 0.169733 2 H s 51 0.170036 4 H s + 32 0.212962 2 H s 52 0.213345 4 H s + 6 0.211633 1 Li s 94 0.210492 6 Li s + 31 0.169734 2 H s 51 0.170037 4 H s + 65 0.114846 5 Li s 123 0.114752 7 Li s + 30 0.111531 2 H s 50 0.111708 4 H s - Vector 7 Occ=1.000000D+00 E=-2.554939D-01 + Vector 7 Occ=1.000000D+00 E=-2.554932D-01 MO Center= -1.9D-02, -8.6D-01, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.249910 2 H s 52 -0.249631 4 H s - 31 0.189887 2 H s 51 -0.189646 4 H s - 65 -0.169727 5 Li s 123 0.169917 7 Li s + 32 0.249917 2 H s 52 -0.249637 4 H s + 31 0.189888 2 H s 51 -0.189647 4 H s + 65 -0.169724 5 Li s 123 0.169914 7 Li s + 30 0.122920 2 H s 50 -0.122752 4 H s + 97 0.067659 6 Li pz 9 0.067279 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.723995D-01 + Vector 8 Occ=1.000000D+00 E=-1.723971D-01 MO Center= 2.1D-03, 6.5D-01, 4.4D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.638414 1 Li s 102 -0.634045 6 Li s - 150 -0.526724 8 H s 43 0.518982 3 H s - 10 0.371344 1 Li s 98 -0.369675 6 Li s - 149 -0.245087 8 H s 42 0.243238 3 H s - 94 -0.160860 6 Li s 6 0.159343 1 Li s + 14 0.637459 1 Li s 102 -0.633149 6 Li s + 150 -0.526690 8 H s 43 0.518956 3 H s + 10 0.371348 1 Li s 98 -0.369679 6 Li s + 149 -0.245074 8 H s 42 0.243227 3 H s + 94 -0.160866 6 Li s 6 0.159349 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.468716D-01 + Vector 9 Occ=0.000000D+00 E=-1.468705D-01 MO Center= 8.1D-02, 1.4D+00, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.371238 1 Li s 98 0.335570 6 Li s - 65 0.187178 5 Li s 123 0.182869 7 Li s - 14 0.156272 1 Li s 71 0.150842 5 Li py + 10 0.371347 1 Li s 98 0.335682 6 Li s + 65 0.187199 5 Li s 123 0.182891 7 Li s + 14 0.155111 1 Li s 71 0.150918 5 Li py + 129 0.146873 7 Li py 12 0.143266 1 Li py + 100 0.135625 6 Li py 130 0.130880 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.436538D-01 + Vector 10 Occ=0.000000D+00 E=-1.436526D-01 MO Center= -4.5D-03, 1.8D+00, 7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.348267 7 Li s 69 0.346120 5 Li s - 73 0.333461 5 Li s 131 -0.332268 7 Li s - 123 -0.240074 7 Li s 65 0.237350 5 Li s - 129 -0.180185 7 Li py 71 0.178445 5 Li py + 127 -0.348072 7 Li s 69 0.345927 5 Li s + 73 0.336860 5 Li s 131 -0.335651 7 Li s + 123 -0.240081 7 Li s 65 0.237358 5 Li s + 129 -0.180264 7 Li py 71 0.178522 5 Li py + 125 -0.121164 7 Li py 67 0.120310 5 Li py - Vector 11 Occ=0.000000D+00 E=-1.211224D-01 + Vector 11 Occ=0.000000D+00 E=-1.211219D-01 MO Center= -6.9D-02, -7.1D-01, -7.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.135138 6 Li s 14 1.125765 1 Li s - 73 -1.045899 5 Li s 131 -1.048075 7 Li s - 33 -0.603185 2 H s 53 -0.603975 4 H s - 98 0.597187 6 Li s 10 0.562499 1 Li s - 16 0.215122 1 Li py 104 0.215528 6 Li py + 102 1.139207 6 Li s 14 1.130007 1 Li s + 73 -1.049985 5 Li s 131 -1.052087 7 Li s + 33 -0.602996 2 H s 53 -0.603788 4 H s + 98 0.596599 6 Li s 10 0.561905 1 Li s + 16 0.215966 1 Li py 104 0.216435 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.140019D-01 + Vector 12 Occ=0.000000D+00 E=-1.139998D-01 MO Center= -4.3D-02, -2.2D+00, -5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.400317 1 Li py 100 0.399973 6 Li py - 43 -0.231943 3 H s 150 -0.196629 8 H s - 14 -0.161780 1 Li s + 12 0.400590 1 Li py 100 0.400228 6 Li py + 43 -0.231970 3 H s 150 -0.196648 8 H s + 14 -0.165585 1 Li s 102 -0.151597 6 Li s + 8 0.126738 1 Li py 96 0.123104 6 Li py + 42 -0.112087 3 H s 70 -0.105049 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.136979D-01 - MO Center= -2.8D-03, 3.0D-01, 4.4D-04, r^2= 1.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.136963D-01 + MO Center= -2.8D-03, 3.0D-01, 4.5D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.228179 5 Li px 130 -0.228412 7 Li pz - 72 0.224020 5 Li pz 128 -0.223725 7 Li px - 66 0.196208 5 Li px 126 -0.196425 7 Li pz - 68 0.195254 5 Li pz 124 -0.194791 7 Li px + 70 0.228274 5 Li px 130 -0.228523 7 Li pz + 72 0.224140 5 Li pz 128 -0.223831 7 Li px + 66 0.196177 5 Li px 126 -0.196412 7 Li pz + 68 0.195241 5 Li pz 124 -0.194761 7 Li px + 95 0.120314 6 Li px 97 -0.120439 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.092341D-01 + Vector 14 Occ=0.000000D+00 E=-1.092329D-01 MO Center= 2.0D-02, -1.1D+00, 1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.926204 6 Li s 14 1.886481 1 Li s - 150 1.015931 8 H s 43 -0.991547 3 H s - 149 0.343813 8 H s 42 -0.334865 3 H s - 98 -0.313497 6 Li s 10 0.302286 1 Li s - 94 -0.257810 6 Li s 6 0.255586 1 Li s + 102 -1.939460 6 Li s 14 1.899525 1 Li s + 150 1.015870 8 H s 43 -0.991462 3 H s + 149 0.343827 8 H s 42 -0.334890 3 H s + 98 -0.313403 6 Li s 10 0.302279 1 Li s + 94 -0.257832 6 Li s 6 0.255603 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.317781D-02 + Vector 15 Occ=0.000000D+00 E=-9.316252D-02 MO Center= 7.7D-02, 2.3D+00, 4.9D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.040701 7 Li s 73 -2.024016 5 Li s - 14 1.971875 1 Li s 102 1.917435 6 Li s - 53 -0.625052 4 H s 33 -0.620461 2 H s - 71 -0.478390 5 Li py 129 -0.478767 7 Li py - 72 -0.423413 5 Li pz 43 0.416014 3 H s + 131 -2.047247 7 Li s 73 -2.030075 5 Li s + 14 1.976116 1 Li s 102 1.925835 6 Li s + 53 -0.626401 4 H s 33 -0.621825 2 H s + 71 -0.479367 5 Li py 129 -0.479756 7 Li py + 72 -0.424914 5 Li pz 43 0.418024 3 H s - Vector 16 Occ=0.000000D+00 E=-9.086798D-02 - MO Center= -3.8D-02, -6.5D-01, -4.1D-03, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-9.085614D-02 + MO Center= -3.8D-02, -6.5D-01, -4.0D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.736011 5 Li s 131 -1.712762 7 Li s - 69 -0.872793 5 Li s 127 0.873802 7 Li s - 72 -0.473044 5 Li pz 128 0.468428 7 Li px - 130 -0.463455 7 Li pz 70 0.453689 5 Li px - 75 -0.396071 5 Li py 133 0.391541 7 Li py + 73 1.767239 5 Li s 131 -1.743841 7 Li s + 69 -0.874304 5 Li s 127 0.875278 7 Li s + 72 -0.473405 5 Li pz 128 0.468747 7 Li px + 130 -0.463745 7 Li pz 70 0.454004 5 Li px + 75 -0.397699 5 Li py 133 0.393037 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.964090D-02 - MO Center= 4.2D-02, 1.7D+00, 4.9D-02, r^2= 4.5D+01 + Vector 17 Occ=0.000000D+00 E=-7.961860D-02 + MO Center= 4.5D-02, 1.7D+00, 5.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.116191 6 Li s 14 6.041140 1 Li s - 98 2.007288 6 Li s 10 -1.953085 1 Li s - 15 0.844001 1 Li px 17 0.835365 1 Li pz - 103 0.821793 6 Li px 104 -0.821866 6 Li py - 105 0.804158 6 Li pz 16 0.742107 1 Li py + 102 -6.204543 6 Li s 14 6.122545 1 Li s + 98 2.008919 6 Li s 10 -1.953995 1 Li s + 15 0.852200 1 Li px 17 0.843486 1 Li pz + 103 0.829913 6 Li px 104 -0.833680 6 Li py + 105 0.812200 6 Li pz 16 0.752199 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.473169D-02 - MO Center= -2.2D-03, 9.7D-01, -1.3D-03, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.469736D-02 + MO Center= -4.8D-03, 9.7D-01, -3.7D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.544596 5 Li s 131 2.535733 7 Li s - 14 -1.775524 1 Li s 102 -1.479077 6 Li s - 10 -1.270739 1 Li s 98 -1.253723 6 Li s - 69 -0.676129 5 Li s 127 -0.677196 7 Li s - 33 0.659729 2 H s 53 0.659467 4 H s + 73 2.562220 5 Li s 131 2.552381 7 Li s + 14 -1.782440 1 Li s 102 -1.503622 6 Li s + 10 -1.274685 1 Li s 98 -1.255450 6 Li s + 69 -0.685987 5 Li s 127 -0.687207 7 Li s + 33 0.663335 2 H s 53 0.662908 4 H s - Vector 19 Occ=0.000000D+00 E=-7.119381D-02 - MO Center= 2.2D-02, -5.6D-01, 8.6D-03, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.114054D-02 + MO Center= 2.2D-02, -5.8D-01, 9.2D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.001335 2 H s 53 -1.001879 4 H s - 69 0.872734 5 Li s 127 -0.865650 7 Li s - 73 0.754501 5 Li s 130 0.755521 7 Li pz - 70 -0.746591 5 Li px 72 0.740310 5 Li pz - 131 -0.740675 7 Li s 128 -0.726704 7 Li px + 33 1.007854 2 H s 53 -1.008587 4 H s + 69 0.874168 5 Li s 127 -0.866824 7 Li s + 130 0.759027 7 Li pz 70 -0.750101 5 Li px + 72 0.743799 5 Li pz 128 -0.730075 7 Li px + 73 0.711439 5 Li s 131 -0.699649 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.521700D-02 - MO Center= -9.1D-03, 3.1D+00, -4.1D-03, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.511570D-02 + MO Center= -5.2D-03, 3.1D+00, 3.6D-04, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.335121 7 Li s 73 3.294002 5 Li s - 69 -1.497039 5 Li s 127 1.489419 7 Li s - 71 0.961486 5 Li py 129 -0.955606 7 Li py - 33 -0.819269 2 H s 53 0.818911 4 H s - 134 0.814103 7 Li pz 74 -0.799896 5 Li px + 131 -3.543055 7 Li s 73 3.503847 5 Li s + 69 -1.523450 5 Li s 127 1.515657 7 Li s + 71 0.974287 5 Li py 129 -0.968384 7 Li py + 33 -0.841546 2 H s 53 0.841365 4 H s + 134 0.843873 7 Li pz 74 -0.829623 5 Li px - Vector 21 Occ=0.000000D+00 E=-6.490392D-02 - MO Center= -7.4D-02, -2.7D+00, -8.5D-02, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.485401D-02 + MO Center= -7.2D-02, -2.7D+00, -8.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.360087 6 Li s 14 4.238351 1 Li s - 150 -2.378039 8 H s 43 2.363113 3 H s - 12 -0.911277 1 Li py 100 0.904258 6 Li py - 16 -0.824589 1 Li py 10 -0.815168 1 Li s - 104 0.802298 6 Li py 98 0.692903 6 Li s + 102 -4.537171 6 Li s 14 4.440367 1 Li s + 150 -2.387383 8 H s 43 2.372398 3 H s + 12 -0.915434 1 Li py 100 0.909099 6 Li py + 10 -0.808469 1 Li s 16 -0.806232 1 Li py + 104 0.785705 6 Li py 98 0.689707 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.282331D-02 - MO Center= -8.4D-02, -2.2D+00, -8.8D-02, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.272852D-02 + MO Center= -8.5D-02, -2.2D+00, -8.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.154629 5 Li s 131 -5.139692 7 Li s - 14 4.696943 1 Li s 102 4.602053 6 Li s - 69 -1.496307 5 Li s 127 -1.501470 7 Li s - 33 1.233967 2 H s 53 1.231362 4 H s - 10 1.148985 1 Li s 16 1.143351 1 Li py + 73 4.998190 5 Li s 131 4.983002 7 Li s + 14 -4.542386 1 Li s 102 -4.443602 6 Li s + 69 1.510862 5 Li s 127 1.515936 7 Li s + 33 -1.256004 2 H s 53 -1.253454 4 H s + 10 -1.145298 1 Li s 16 -1.109383 1 Li py - Vector 23 Occ=0.000000D+00 E=-6.161486D-02 - MO Center= 4.8D-02, 6.4D-01, 4.9D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.150577D-02 + MO Center= 4.4D-02, 5.9D-01, 4.5D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.831314 7 Li px 76 0.817376 5 Li pz - 74 0.809193 5 Li px 134 -0.789733 7 Li pz - 105 -0.287792 6 Li pz 103 0.282837 6 Li px - 15 -0.280974 1 Li px 17 0.280690 1 Li pz - 124 0.172507 7 Li px 66 -0.170255 5 Li px + 132 -0.807927 7 Li px 76 0.794000 5 Li pz + 74 0.789839 5 Li px 134 -0.771070 7 Li pz + 105 -0.319311 6 Li pz 103 0.313922 6 Li px + 15 -0.311662 1 Li px 17 0.311645 1 Li pz + 124 0.173672 7 Li px 66 -0.171479 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.011871D-02 + Vector 24 Occ=0.000000D+00 E=-6.005166D-02 MO Center= -6.0D-02, -1.2D+00, -9.6D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.115871 1 Li pz 15 2.053730 1 Li px - 103 -2.046171 6 Li px 105 2.054279 6 Li pz - 74 1.281508 5 Li px 76 1.247629 5 Li pz - 132 -1.243854 7 Li px 134 -1.231854 7 Li pz - 13 -0.853085 1 Li pz 11 0.826466 1 Li px + 17 -2.094742 1 Li pz 15 2.034940 1 Li px + 103 -2.024001 6 Li px 105 2.032565 6 Li pz + 74 1.279693 5 Li px 76 1.241185 5 Li pz + 132 -1.237546 7 Li px 134 -1.231528 7 Li pz + 13 -0.859508 1 Li pz 11 0.833385 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.992476D-02 - MO Center= -8.3D-01, -2.2D+00, -8.3D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.981129D-02 + MO Center= -9.3D-01, -2.2D+00, -9.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.858136 1 Li s 73 -5.592934 5 Li s - 102 5.570306 6 Li s 131 -5.584633 7 Li s - 16 1.222731 1 Li py 75 0.950299 5 Li py - 133 0.941973 7 Li py 134 0.905158 7 Li pz - 74 0.871358 5 Li px 10 -0.728989 1 Li s + 14 6.114128 1 Li s 73 -5.797347 5 Li s + 131 -5.787713 7 Li s 102 5.735844 6 Li s + 16 1.339066 1 Li py 75 0.983036 5 Li py + 133 0.974535 7 Li py 134 0.969567 7 Li pz + 74 0.937198 5 Li px 150 -0.747914 8 H s - Vector 26 Occ=0.000000D+00 E=-5.960638D-02 - MO Center= 7.4D-01, -1.8D-01, 7.5D-01, r^2= 4.5D+01 + Vector 26 Occ=0.000000D+00 E=-5.953444D-02 + MO Center= 8.5D-01, -2.1D-01, 8.6D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.375859 6 Li py 102 2.294601 6 Li s - 16 -1.984596 1 Li py 73 -1.863764 5 Li s - 131 -1.868020 7 Li s 43 -1.797956 3 H s - 150 1.679112 8 H s 14 1.487141 1 Li s - 132 -1.337514 7 Li px 76 -1.292172 5 Li pz + 102 2.688691 6 Li s 104 2.384570 6 Li py + 73 -2.078535 5 Li s 131 -2.081420 7 Li s + 16 -1.923025 1 Li py 43 -1.815255 3 H s + 150 1.674125 8 H s 14 1.532476 1 Li s + 132 -1.342059 7 Li px 76 -1.298593 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.764127D-02 - MO Center= 1.2D-01, 1.6D+00, 1.4D-01, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.737196D-02 + MO Center= 1.1D-01, 1.5D+00, 1.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.648278 1 Li s 102 4.583744 6 Li s - 73 -4.559605 5 Li s 131 -4.524305 7 Li s - 98 2.378814 6 Li s 10 2.322471 1 Li s - 75 1.326257 5 Li py 133 1.315151 7 Li py - 69 -1.179221 5 Li s 127 -1.181466 7 Li s + 14 4.463650 1 Li s 73 -4.336491 5 Li s + 102 4.324087 6 Li s 131 -4.302766 7 Li s + 98 2.429051 6 Li s 10 2.380679 1 Li s + 75 1.271371 5 Li py 69 -1.256382 5 Li s + 127 -1.257252 7 Li s 133 1.260098 7 Li py - Vector 28 Occ=0.000000D+00 E=-4.902000D-02 - MO Center= 2.1D-02, -7.3D-01, 4.4D-02, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.889742D-02 + MO Center= 2.1D-02, -7.4D-01, 4.3D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.571171 5 Li s 131 -15.322610 7 Li s - 69 3.434990 5 Li s 127 -3.408375 7 Li s - 75 -2.261495 5 Li py 133 2.218969 7 Li py - 105 2.161970 6 Li pz 103 -2.115424 6 Li px - 15 -2.032438 1 Li px 17 2.027789 1 Li pz + 73 15.789619 5 Li s 131 -15.562174 7 Li s + 69 3.438060 5 Li s 127 -3.414467 7 Li s + 75 -2.273114 5 Li py 133 2.232947 7 Li py + 105 2.167156 6 Li pz 103 -2.122521 6 Li px + 15 -2.038737 1 Li px 17 2.036669 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.844153D-02 - MO Center= -1.2D-02, -7.7D-01, -4.4D-02, r^2= 4.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.828343D-02 + MO Center= -1.3D-02, -7.6D-01, -4.3D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.671047 6 Li s 14 14.546254 1 Li s - 131 -14.322488 7 Li s 73 -13.950655 5 Li s - 104 3.552729 6 Li py 16 3.526022 1 Li py - 98 2.636562 6 Li s 53 -2.598026 4 H s - 10 2.550676 1 Li s 33 -2.552709 2 H s + 14 14.268914 1 Li s 102 14.320288 6 Li s + 131 -14.009650 7 Li s 73 -13.647924 5 Li s + 104 3.487504 6 Li py 16 3.467080 1 Li py + 98 2.681034 6 Li s 10 2.596374 1 Li s + 53 -2.608590 4 H s 33 -2.565331 2 H s - Vector 30 Occ=0.000000D+00 E=-4.400064D-02 - MO Center= 2.1D-01, 9.1D-01, 1.4D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.368450D-02 + MO Center= 2.5D-01, 9.1D-01, 1.9D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.069731 6 Li s 131 -13.441767 7 Li s - 73 -13.333886 5 Li s 14 13.040040 1 Li s - 75 3.020334 5 Li py 133 3.001315 7 Li py - 104 2.482517 6 Li py 16 2.287469 1 Li py - 134 1.358838 7 Li pz 103 -1.339415 6 Li px + 102 13.821288 6 Li s 131 -13.211595 7 Li s + 73 -13.143513 5 Li s 14 12.864615 1 Li s + 75 2.976537 5 Li py 133 2.956218 7 Li py + 104 2.446872 6 Li py 16 2.254255 1 Li py + 134 1.356865 7 Li pz 103 -1.335668 6 Li px - Vector 31 Occ=0.000000D+00 E=-4.347672D-02 - MO Center= -1.6D-01, -2.6D-01, -1.6D-01, r^2= 5.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.327385D-02 + MO Center= -2.0D-01, -2.1D-01, -2.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.473762 1 Li s 150 -3.517806 8 H s - 43 3.356200 3 H s 102 -3.299994 6 Li s - 15 1.811121 1 Li px 17 1.789196 1 Li pz - 73 -1.572921 5 Li s 131 -1.540720 7 Li s - 103 1.515761 6 Li px 105 1.486604 6 Li pz + 14 5.866252 1 Li s 150 -3.502646 8 H s + 43 3.327711 3 H s 73 -1.945682 5 Li s + 102 -1.933813 6 Li s 131 -1.917157 7 Li s + 15 1.696567 1 Li px 17 1.676435 1 Li pz + 103 1.337054 6 Li px 105 1.311847 6 Li pz - Vector 32 Occ=0.000000D+00 E=-4.247246D-02 - MO Center= -5.8D-02, -1.0D+00, 9.6D-03, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-4.201243D-02 + MO Center= -5.2D-02, -1.0D+00, 1.2D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.608920 5 Li s 131 -12.489342 7 Li s - 76 2.847782 5 Li pz 134 2.858325 7 Li pz - 74 -2.827587 5 Li px 132 -2.800161 7 Li px - 33 0.909345 2 H s 53 -0.898479 4 H s - 17 0.863598 1 Li pz 105 0.858463 6 Li pz + 73 11.724567 5 Li s 131 -11.641056 7 Li s + 76 2.684793 5 Li pz 134 2.694444 7 Li pz + 74 -2.661941 5 Li px 132 -2.641839 7 Li px + 33 0.945668 2 H s 53 -0.936687 4 H s + 17 0.799130 1 Li pz 15 -0.786848 1 Li px - Vector 33 Occ=0.000000D+00 E=-3.389433D-02 - MO Center= 4.7D-02, 3.1D-01, 4.5D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.331523D-02 + MO Center= 4.9D-02, 2.8D-01, 4.7D-02, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -48.683239 6 Li s 14 48.182117 1 Li s - 15 6.512732 1 Li px 17 6.431760 1 Li pz - 103 6.421010 6 Li px 105 6.300419 6 Li pz - 104 -5.333729 6 Li py 16 4.811438 1 Li py - 132 2.790846 7 Li px 76 2.752805 5 Li pz + 102 -46.914473 6 Li s 14 46.462639 1 Li s + 15 6.278611 1 Li px 17 6.200683 1 Li pz + 103 6.187018 6 Li px 105 6.070462 6 Li pz + 104 -5.184737 6 Li py 16 4.686440 1 Li py + 132 2.713051 7 Li px 74 2.671602 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.775260D-02 - MO Center= 1.6D-01, 3.5D+00, 9.1D-02, r^2= 9.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.727966D-02 + MO Center= -6.2D-02, -1.7D+00, -4.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.387545 5 Li s 131 -31.269411 7 Li s - 75 -5.698472 5 Li py 133 5.615863 7 Li py - 134 5.338719 7 Li pz 74 -5.296965 5 Li px - 76 4.853426 5 Li pz 132 -4.807012 7 Li px - 17 3.599799 1 Li pz 15 -3.405437 1 Li px + 102 -20.014710 6 Li s 14 19.258248 1 Li s + 103 5.128913 6 Li px 17 4.932197 1 Li pz + 105 4.771373 6 Li pz 15 4.673247 1 Li px + 16 -3.581896 1 Li py 104 3.145794 6 Li py + 74 -1.567615 5 Li px 12 1.352187 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.754031D-02 - MO Center= -7.8D-02, -1.8D+00, -3.9D-02, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.716767D-02 + MO Center= 1.4D-01, -1.9D-01, 1.2D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.854673 6 Li s 14 19.841068 1 Li s - 103 5.354619 6 Li px 17 4.989537 1 Li pz - 15 4.782816 1 Li px 105 4.738728 6 Li pz - 16 -3.541071 1 Li py 104 3.056676 6 Li py - 74 -1.486271 5 Li px 76 -1.420324 5 Li pz + 15 4.172642 1 Li px 105 3.999569 6 Li pz + 17 -3.854151 1 Li pz 103 -3.543973 6 Li px + 134 -3.167370 7 Li pz 74 3.082228 5 Li px + 132 -2.528076 7 Li px 76 2.358354 5 Li pz + 73 -1.747122 5 Li s 131 1.753068 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.745371D-02 - MO Center= 1.3D-02, -1.9D-01, -1.7D-02, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.665721D-02 + MO Center= 7.8D-03, 3.5D+00, -1.8D-02, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.436337 6 Li pz 15 3.875422 1 Li px - 103 -3.828109 6 Li px 17 -3.406736 1 Li pz - 132 -3.056918 7 Li px 76 2.860346 5 Li pz - 134 -2.633335 7 Li pz 74 2.524254 5 Li px - 73 1.604567 5 Li s 131 -1.594230 7 Li s + 73 31.536155 5 Li s 131 -31.497246 7 Li s + 75 -5.900029 5 Li py 133 5.835163 7 Li py + 76 5.033652 5 Li pz 132 -4.967304 7 Li px + 134 4.969868 7 Li pz 74 -4.865181 5 Li px + 105 3.715322 6 Li pz 103 -3.681885 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.634582D-02 - MO Center= -9.5D-02, -1.6D+00, -1.3D-01, r^2= 6.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.597164D-02 + MO Center= -1.0D-01, -1.6D+00, -1.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 2.641702 7 Li py 75 -2.565692 5 Li py - 17 2.420227 1 Li pz 15 -2.351935 1 Li px - 127 2.344200 7 Li s 69 -2.286863 5 Li s - 131 -2.267171 7 Li s 105 2.062167 6 Li pz - 103 -2.041939 6 Li px 73 1.981323 5 Li s + 69 2.227286 5 Li s 127 -2.227657 7 Li s + 76 2.119163 5 Li pz 133 -2.121036 7 Li py + 17 -2.098956 1 Li pz 75 2.075673 5 Li py + 132 -2.060538 7 Li px 15 2.047346 1 Li px + 74 -1.796243 5 Li px 134 1.798101 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.575340D-02 - MO Center= -7.4D-03, 3.0D+00, 1.1D-01, r^2= 7.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.484669D-02 + MO Center= -2.3D-04, 2.9D+00, 6.7D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.115559 6 Li s 131 -9.861447 7 Li s - 73 -9.567111 5 Li s 14 9.427184 1 Li s - 69 4.093347 5 Li s 127 4.072024 7 Li s - 75 2.431332 5 Li py 133 2.423020 7 Li py - 10 -2.398372 1 Li s 132 -2.330907 7 Li px + 102 8.765386 6 Li s 131 -8.063802 7 Li s + 73 -7.869322 5 Li s 14 7.258699 1 Li s + 69 4.071517 5 Li s 127 4.079842 7 Li s + 75 2.168300 5 Li py 133 2.177136 7 Li py + 10 -2.092471 1 Li s 132 -2.096484 7 Li px - Vector 39 Occ=0.000000D+00 E=-2.358960D-02 - MO Center= -1.2D-01, -2.7D+00, -1.2D-01, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.300728D-02 + MO Center= -1.1D-01, -2.6D+00, -1.1D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.229443 1 Li s 73 -23.543673 5 Li s - 131 -23.577163 7 Li s 102 23.220302 6 Li s - 104 5.334260 6 Li py 16 5.147379 1 Li py - 15 3.475822 1 Li px 75 3.470949 5 Li py - 17 3.440746 1 Li pz 133 3.432597 7 Li py + 14 25.045466 1 Li s 73 -24.432905 5 Li s + 131 -24.469056 7 Li s 102 24.191479 6 Li s + 104 5.482431 6 Li py 16 5.274564 1 Li py + 75 3.684616 5 Li py 133 3.646250 7 Li py + 15 3.501470 1 Li px 17 3.467412 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.881665D-02 - MO Center= -7.5D-04, -6.8D-01, -4.2D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.853116D-02 + MO Center= 2.6D-03, -7.2D-01, -1.3D-03, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 65.781369 1 Li s 102 -65.612691 6 Li s - 98 -11.097230 6 Li s 10 10.950495 1 Li s - 15 9.266228 1 Li px 17 9.142911 1 Li pz - 103 9.127938 6 Li px 105 8.956809 6 Li pz - 104 -5.455671 6 Li py 16 4.883032 1 Li py + 14 67.024134 1 Li s 102 -66.897376 6 Li s + 98 -11.110218 6 Li s 10 10.960921 1 Li s + 15 9.458201 1 Li px 17 9.332043 1 Li pz + 103 9.323719 6 Li px 105 9.148943 6 Li pz + 104 -5.547106 6 Li py 16 4.953199 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.564221D-02 - MO Center= -3.1D-02, -2.8D+00, -4.9D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.542773D-02 + MO Center= -3.2D-02, -2.8D+00, -5.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.783016 1 Li s 102 13.286111 6 Li s - 73 -13.070109 5 Li s 131 -13.084826 7 Li s - 69 -5.487569 5 Li s 127 -5.493869 7 Li s - 98 3.740362 6 Li s 10 3.646246 1 Li s - 100 3.102020 6 Li py 12 3.010272 1 Li py + 14 13.675415 1 Li s 102 13.126581 6 Li s + 73 -12.935820 5 Li s 131 -12.954579 7 Li s + 69 -5.464691 5 Li s 127 -5.471201 7 Li s + 98 3.750852 6 Li s 10 3.663636 1 Li s + 100 3.097145 6 Li py 12 3.006572 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.556790D-03 - MO Center= 1.2D-03, -1.2D-01, 1.4D-03, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 2.644045D-03 + MO Center= 1.1D-03, -1.2D-01, 8.6D-04, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.860854 7 Li px 72 -0.809039 5 Li pz - 70 -0.780428 5 Li px 13 -0.733770 1 Li pz - 101 0.734725 6 Li pz 130 0.727463 7 Li pz - 17 0.713553 1 Li pz 11 0.708406 1 Li px - 99 -0.695213 6 Li px 105 -0.697156 6 Li pz + 128 -0.850084 7 Li px 72 0.813575 5 Li pz + 70 0.775778 5 Li px 130 -0.738418 7 Li pz + 13 0.728970 1 Li pz 101 -0.730870 6 Li pz + 11 -0.711402 1 Li px 17 -0.709541 1 Li pz + 99 0.701516 6 Li px 15 0.691761 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.643712D-03 - MO Center= 9.0D-02, 8.2D-01, 6.6D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 2.772648D-03 + MO Center= 8.9D-02, 8.1D-01, 6.6D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.786360 5 Li s 131 3.696866 7 Li s - 14 -3.095981 1 Li s 102 -3.050561 6 Li s - 98 -2.311434 6 Li s 10 -1.904547 1 Li s - 43 -1.887330 3 H s 150 -1.834134 8 H s - 72 1.177408 5 Li pz 130 -1.177739 7 Li pz + 73 3.607702 5 Li s 131 3.524116 7 Li s + 14 -2.941864 1 Li s 102 -2.847251 6 Li s + 98 -2.311614 6 Li s 10 -1.922984 1 Li s + 43 -1.894562 3 H s 150 -1.837891 8 H s + 72 1.174535 5 Li pz 130 -1.177592 7 Li pz - Vector 44 Occ=0.000000D+00 E= 5.996350D-03 - MO Center= -2.9D-01, 7.2D-01, 1.3D-01, r^2= 3.7D+01 + Vector 44 Occ=0.000000D+00 E= 6.119646D-03 + MO Center= -2.2D-01, 7.3D-01, 5.9D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.507098 7 Li s 14 -3.085166 1 Li s - 73 2.801341 5 Li s 150 -2.805956 8 H s - 33 2.471027 2 H s 43 -2.457757 3 H s - 53 2.439857 4 H s 102 -2.293402 6 Li s - 129 2.075942 7 Li py 71 2.058519 5 Li py + 131 -3.526144 7 Li s 14 3.232168 1 Li s + 73 -2.982593 5 Li s 150 2.799632 8 H s + 33 -2.490450 2 H s 43 2.457440 3 H s + 53 -2.450386 4 H s 102 2.347853 6 Li s + 71 -2.064492 5 Li py 129 -2.073020 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.130613D-03 - MO Center= 2.1D-01, 9.5D-01, -1.8D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 6.329015D-03 + MO Center= 1.4D-01, 9.4D-01, -1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.692669 5 Li s 127 -3.659586 7 Li s - 69 3.450069 5 Li s 131 -3.342488 7 Li s - 72 2.099204 5 Li pz 75 -2.107429 5 Li py - 70 -2.083862 5 Li px 130 2.061598 7 Li pz - 128 -1.991827 7 Li px 133 1.938000 7 Li py + 127 -3.615281 7 Li s 73 3.584680 5 Li s + 69 3.476317 5 Li s 131 -3.373257 7 Li s + 72 2.089538 5 Li pz 75 -2.087203 5 Li py + 70 -2.074542 5 Li px 130 2.074249 7 Li pz + 128 -2.008739 7 Li px 133 1.981119 7 Li py - Vector 46 Occ=0.000000D+00 E= 7.156392D-03 - MO Center= -1.4D-02, -7.4D-03, -7.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 7.229310D-03 + MO Center= -1.4D-02, -8.8D-03, -8.5D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.169066 5 Li s 131 -17.193996 7 Li s - 53 4.017650 4 H s 33 -3.982429 2 H s - 134 2.479135 7 Li pz 74 -2.410630 5 Li px - 76 2.403518 5 Li pz 132 -2.360361 7 Li px - 75 -1.921233 5 Li py 133 1.887014 7 Li py + 73 17.089040 5 Li s 131 -17.108915 7 Li s + 53 4.024526 4 H s 33 -3.987032 2 H s + 134 2.466235 7 Li pz 74 -2.400984 5 Li px + 76 2.391326 5 Li pz 132 -2.350149 7 Li px + 75 -1.902181 5 Li py 133 1.866550 7 Li py - Vector 47 Occ=0.000000D+00 E= 7.740480D-03 - MO Center= 4.9D-02, -5.2D-01, 3.8D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 7.878305D-03 + MO Center= 4.9D-02, -5.4D-01, 3.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.956643 6 Li s 10 7.872947 1 Li s - 99 3.005720 6 Li px 11 2.927060 1 Li px - 101 2.923401 6 Li pz 13 2.863940 1 Li pz - 43 2.596874 3 H s 150 -2.048572 8 H s - 102 1.573864 6 Li s 100 -1.496071 6 Li py + 98 -7.904811 6 Li s 10 7.824282 1 Li s + 99 2.985768 6 Li px 11 2.908471 1 Li px + 101 2.906300 6 Li pz 13 2.848051 1 Li pz + 43 2.598825 3 H s 150 -2.067340 8 H s + 102 2.018849 6 Li s 100 -1.487597 6 Li py - Vector 48 Occ=0.000000D+00 E= 2.031723D-02 - MO Center= -1.3D-03, -1.1D-01, -4.8D-03, r^2= 3.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.037608D-02 + MO Center= -1.2D-03, -1.1D-01, -4.9D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.828011 6 Li s 14 12.651741 1 Li s - 73 -11.719826 5 Li s 131 -11.768846 7 Li s - 69 -6.506960 5 Li s 127 -6.500481 7 Li s - 33 4.257490 2 H s 53 4.239347 4 H s - 150 3.153142 8 H s 43 3.049732 3 H s + 102 12.912697 6 Li s 14 12.720596 1 Li s + 73 -11.797103 5 Li s 131 -11.847048 7 Li s + 69 -6.520624 5 Li s 127 -6.513838 7 Li s + 33 4.257547 2 H s 53 4.239214 4 H s + 150 3.163595 8 H s 43 3.061215 3 H s - Vector 49 Occ=0.000000D+00 E= 2.901611D-02 - MO Center= 2.0D-02, -6.4D-01, 1.6D-02, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.907681D-02 + MO Center= 1.9D-02, -6.4D-01, 1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.263627 5 Li s 131 -14.211185 7 Li s - 53 -4.272212 4 H s 33 4.242615 2 H s - 69 -3.927155 5 Li s 127 3.932429 7 Li s - 75 -2.015339 5 Li py 133 1.985624 7 Li py - 76 1.925548 5 Li pz 134 1.932025 7 Li pz + 73 14.361063 5 Li s 131 -14.307827 7 Li s + 53 -4.268778 4 H s 33 4.238970 2 H s + 69 -3.920221 5 Li s 127 3.926066 7 Li s + 75 -2.027196 5 Li py 133 1.997185 7 Li py + 76 1.940800 5 Li pz 134 1.947682 7 Li pz - Vector 50 Occ=0.000000D+00 E= 3.333841D-02 + Vector 50 Occ=0.000000D+00 E= 3.339842D-02 MO Center= 1.9D-01, 1.2D+00, 1.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.146248 6 Li s 98 -6.984818 6 Li s - 14 -6.188997 1 Li s 150 -5.443702 8 H s - 43 3.988027 3 H s 10 3.742275 1 Li s - 131 -2.040251 7 Li s 104 2.029918 6 Li py - 73 -1.995839 5 Li s 128 1.859557 7 Li px + 102 10.182556 6 Li s 98 -6.935764 6 Li s + 14 -6.165917 1 Li s 150 -5.477022 8 H s + 43 4.008827 3 H s 10 3.663089 1 Li s + 131 -2.070735 7 Li s 104 2.036379 6 Li py + 73 -2.026109 5 Li s 128 1.859549 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.570024D-02 + Vector 51 Occ=0.000000D+00 E= 3.572653D-02 MO Center= -1.4D-01, -6.6D-02, -1.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.451158 1 Li s 69 -8.225058 5 Li s - 127 -8.238278 7 Li s 14 -7.878342 1 Li s - 73 5.784279 5 Li s 131 5.797448 7 Li s - 98 5.549119 6 Li s 43 4.719861 3 H s - 33 -4.151636 2 H s 53 -4.146317 4 H s + 10 8.434315 1 Li s 69 -8.211072 5 Li s + 127 -8.224229 7 Li s 14 -7.920657 1 Li s + 73 5.808873 5 Li s 131 5.822032 7 Li s + 98 5.542848 6 Li s 43 4.733954 3 H s + 33 -4.151457 2 H s 53 -4.146233 4 H s - Vector 52 Occ=0.000000D+00 E= 3.764911D-02 - MO Center= -4.1D-02, -3.3D-01, -3.2D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.773598D-02 + MO Center= -4.1D-02, -3.2D-01, -3.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.202481 1 Li pz 15 2.166467 1 Li px - 105 2.170358 6 Li pz 103 -2.144183 6 Li px - 11 -1.785618 1 Li px 13 1.792085 1 Li pz - 101 -1.768009 6 Li pz 99 1.745133 6 Li px - 74 1.592523 5 Li px 134 -1.560631 7 Li pz + 17 -2.212559 1 Li pz 15 2.176595 1 Li px + 105 2.181325 6 Li pz 103 -2.154667 6 Li px + 11 -1.786691 1 Li px 13 1.793234 1 Li pz + 101 -1.769159 6 Li pz 99 1.745809 6 Li px + 74 1.600427 5 Li px 134 -1.568172 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.066613D-02 + Vector 53 Occ=0.000000D+00 E= 4.071231D-02 MO Center= -2.4D-02, 3.1D-01, -1.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.974600 1 Li s 102 -14.584880 6 Li s - 98 8.738726 6 Li s 10 -8.346746 1 Li s - 43 5.951062 3 H s 150 -5.741465 8 H s - 100 2.611549 6 Li py 12 -2.387641 1 Li py - 16 2.272764 1 Li py 104 -2.275170 6 Li py + 14 15.088588 1 Li s 102 -14.700603 6 Li s + 98 8.740170 6 Li s 10 -8.357090 1 Li s + 43 5.916840 3 H s 150 -5.712523 8 H s + 100 2.618450 6 Li py 12 -2.397504 1 Li py + 16 2.298042 1 Li py 104 -2.301539 6 Li py - Vector 54 Occ=0.000000D+00 E= 4.259096D-02 - MO Center= -2.1D-02, -6.0D-01, -2.6D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 4.265410D-02 + MO Center= -2.1D-02, -6.1D-01, -2.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.139412 5 Li s 127 -4.104498 7 Li s - 73 -2.943769 5 Li s 131 2.957597 7 Li s - 71 -2.180238 5 Li py 129 2.170004 7 Li py - 75 1.557092 5 Li py 133 -1.561092 7 Li py - 13 1.367648 1 Li pz 11 -1.345984 1 Li px + 69 4.140796 5 Li s 127 -4.105973 7 Li s + 73 -3.017339 5 Li s 131 3.031177 7 Li s + 71 -2.181143 5 Li py 129 2.170931 7 Li py + 75 1.577692 5 Li py 133 -1.581643 7 Li py + 13 1.370640 1 Li pz 11 -1.348902 1 Li px - Vector 55 Occ=0.000000D+00 E= 4.754940D-02 + Vector 55 Occ=0.000000D+00 E= 4.764284D-02 MO Center= -5.2D-02, -2.0D+00, -6.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.187277 1 Li s 102 -32.168766 6 Li s - 98 7.020690 6 Li s 10 -6.932212 1 Li s - 15 5.252168 1 Li px 103 5.222684 6 Li px - 17 5.170325 1 Li pz 105 5.139542 6 Li pz - 99 -1.547091 6 Li px 101 -1.528706 6 Li pz + 14 32.452365 1 Li s 102 -32.426936 6 Li s + 98 7.039811 6 Li s 10 -6.957133 1 Li s + 15 5.294142 1 Li px 103 5.263588 6 Li px + 17 5.211784 1 Li pz 105 5.179732 6 Li pz + 99 -1.550618 6 Li px 101 -1.532162 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.257749D-02 - MO Center= -3.1D-02, -1.2D+00, -4.0D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.263794D-02 + MO Center= -3.1D-02, -1.2D+00, -3.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.492464 6 Li s 14 13.300415 1 Li s - 73 -13.066107 5 Li s 131 -13.047922 7 Li s - 69 9.728870 5 Li s 127 9.732456 7 Li s - 10 -7.097059 1 Li s 98 -6.997999 6 Li s - 33 -3.755882 2 H s 53 -3.768229 4 H s + 102 13.599919 6 Li s 14 13.367765 1 Li s + 73 -13.152302 5 Li s 131 -13.134334 7 Li s + 69 9.735965 5 Li s 127 9.739635 7 Li s + 10 -7.104413 1 Li s 98 -7.013139 6 Li s + 33 -3.753201 2 H s 53 -3.765375 4 H s - Vector 57 Occ=0.000000D+00 E= 6.153160D-02 - MO Center= -6.0D-03, 2.3D-01, -2.6D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.166098D-02 + MO Center= -5.8D-03, 2.4D-01, -2.4D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.126860 5 Li s 131 -16.167938 7 Li s - 69 -4.818374 5 Li s 127 4.836946 7 Li s - 33 -4.609040 2 H s 53 4.604183 4 H s - 134 2.901345 7 Li pz 74 -2.842952 5 Li px - 76 2.793162 5 Li pz 132 -2.764706 7 Li px + 73 16.250210 5 Li s 131 -16.290810 7 Li s + 69 -4.828286 5 Li s 127 4.846261 7 Li s + 33 -4.611108 2 H s 53 4.606431 4 H s + 134 2.924265 7 Li pz 74 -2.865587 5 Li px + 76 2.816235 5 Li pz 132 -2.787484 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.329965D-02 - MO Center= -6.6D-03, 2.8D-01, -3.3D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.335356D-02 + MO Center= -6.5D-03, 2.8D-01, -3.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.234001 6 Li s 131 -5.749564 7 Li s - 73 -5.705238 5 Li s 14 5.474174 1 Li s - 33 4.898015 2 H s 53 4.917503 4 H s - 10 -2.806848 1 Li s 98 -2.521213 6 Li s - 104 1.314762 6 Li py 32 -1.179611 2 H s + 102 6.310311 6 Li s 131 -5.821485 7 Li s + 73 -5.777532 5 Li s 14 5.545978 1 Li s + 33 4.898777 2 H s 53 4.918143 4 H s + 10 -2.826245 1 Li s 98 -2.542254 6 Li s + 104 1.330536 6 Li py 32 -1.180114 2 H s - Vector 59 Occ=0.000000D+00 E= 8.113620D-02 - MO Center= 9.0D-02, -5.1D-01, 8.9D-02, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 8.118762D-02 + MO Center= 9.0D-02, -5.2D-01, 8.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.099649 1 Li s 102 -8.211091 6 Li s - 69 -6.314045 5 Li s 127 -6.329774 7 Li s - 73 -5.067624 5 Li s 131 -5.050226 7 Li s - 10 4.132363 1 Li s 150 2.799365 8 H s - 15 2.668743 1 Li px 17 2.636227 1 Li pz + 14 19.667460 1 Li s 102 -8.938095 6 Li s + 69 -6.238200 5 Li s 127 -6.253520 7 Li s + 73 -4.992588 5 Li s 131 -4.975864 7 Li s + 10 4.218436 1 Li s 150 2.803340 8 H s + 15 2.741026 1 Li px 17 2.707659 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.167430D-02 - MO Center= -9.3D-02, -5.3D-01, -9.3D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.171195D-02 + MO Center= -9.3D-02, -5.3D-01, -9.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.672730 6 Li s 14 -20.429238 1 Li s - 98 5.335507 6 Li s 69 -3.574369 5 Li s - 127 -3.590085 7 Li s 10 -3.535063 1 Li s - 103 -3.453204 6 Li px 105 -3.385963 6 Li pz - 104 3.098868 6 Li py 73 -2.915191 5 Li s + 102 26.596930 6 Li s 14 -20.091032 1 Li s + 98 5.299834 6 Li s 69 -3.733565 5 Li s + 127 -3.749646 7 Li s 103 -3.452119 6 Li px + 10 -3.420755 1 Li s 105 -3.384970 6 Li pz + 104 3.100222 6 Li py 73 -3.036969 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.347958D-01 + Vector 61 Occ=0.000000D+00 E= 1.347960D-01 MO Center= 3.8D-03, 6.7D-01, 7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.625578 5 Li dxy 145 -0.623806 7 Li dyz - 142 -0.591134 7 Li dxy 87 0.577792 5 Li dyz - 88 0.503973 5 Li dzz 141 -0.500266 7 Li dxx - 83 -0.475053 5 Li dxx 146 0.472415 7 Li dzz - 24 0.194794 1 Li dxx 112 0.194165 6 Li dxx + 84 0.625644 5 Li dxy 145 -0.623775 7 Li dyz + 142 -0.591193 7 Li dxy 87 0.577769 5 Li dyz + 88 0.503944 5 Li dzz 141 -0.500262 7 Li dxx + 83 -0.475049 5 Li dxx 146 0.472389 7 Li dzz + 24 0.194753 1 Li dxx 112 0.194125 6 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.358747D-01 + Vector 62 Occ=0.000000D+00 E= 1.359114D-01 MO Center= -8.8D-03, -4.1D-01, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.245907 1 Li s 73 -3.234653 5 Li s - 131 -3.244802 7 Li s 102 3.169359 6 Li s - 98 1.566214 6 Li s 10 1.483571 1 Li s - 100 1.218512 6 Li py 12 1.176183 1 Li py - 6 -1.162572 1 Li s 94 -1.149308 6 Li s + 14 3.249772 1 Li s 73 -3.239158 5 Li s + 131 -3.249134 7 Li s 102 3.173871 6 Li s + 98 1.563708 6 Li s 10 1.481140 1 Li s + 100 1.217297 6 Li py 12 1.175104 1 Li py + 6 -1.162979 1 Li s 94 -1.149694 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.563690D-01 + Vector 63 Occ=0.000000D+00 E= 1.563681D-01 MO Center= -2.4D-02, -6.6D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.217640 1 Li s 150 -2.207591 8 H s - 43 2.169708 3 H s 102 -2.074677 6 Li s - 98 1.331527 6 Li s 149 -1.153861 8 H s - 42 1.119208 3 H s 10 -0.997111 1 Li s - 27 -0.785884 1 Li dyy 115 0.749283 6 Li dyy + 14 2.227796 1 Li s 150 -2.207579 8 H s + 43 2.169630 3 H s 102 -2.084846 6 Li s + 98 1.331450 6 Li s 149 -1.153782 8 H s + 42 1.119048 3 H s 10 -0.997016 1 Li s + 27 -0.785857 1 Li dyy 115 0.749260 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.572575D-01 + Vector 64 Occ=0.000000D+00 E= 1.572578D-01 MO Center= 8.4D-03, 3.1D-01, 9.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.663890 2 H s 53 -2.668882 4 H s - 131 1.313500 7 Li s 73 -1.304269 5 Li s - 69 0.924232 5 Li s 127 -0.921307 7 Li s - 85 -0.771385 5 Li dxz 143 0.763452 7 Li dxz - 142 -0.569135 7 Li dxy 87 0.549409 5 Li dyz + 33 2.664279 2 H s 53 -2.669260 4 H s + 131 1.315606 7 Li s 73 -1.306321 5 Li s + 69 0.924492 5 Li s 127 -0.921566 7 Li s + 85 -0.771352 5 Li dxz 143 0.763426 7 Li dxz + 142 -0.569068 7 Li dxy 144 -0.550617 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.578767D-01 + Vector 65 Occ=0.000000D+00 E= 1.578788D-01 MO Center= -4.5D-02, -4.7D-01, -4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.597883 1 Li dyz 25 0.585156 1 Li dxy - 84 0.543619 5 Li dxy 145 -0.540229 7 Li dyz - 116 0.537506 6 Li dyz 113 -0.532238 6 Li dxy - 9 0.503792 1 Li pz 7 -0.492977 1 Li px - 142 -0.451011 7 Li dxy 87 0.437801 5 Li dyz + 28 -0.597870 1 Li dyz 25 0.585146 1 Li dxy + 84 0.543494 5 Li dxy 116 0.537575 6 Li dyz + 145 -0.540078 7 Li dyz 113 -0.532300 6 Li dxy + 9 0.503702 1 Li pz 7 -0.492904 1 Li px + 142 -0.451122 7 Li dxy 87 0.437937 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.764806D-01 + Vector 66 Occ=0.000000D+00 E= 1.764835D-01 MO Center= 2.3D-02, -2.9D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.378124 2 H s 53 -2.377020 4 H s - 73 -0.667456 5 Li s 145 0.670768 7 Li dyz - 131 0.665685 7 Li s 84 -0.653149 5 Li dxy - 87 0.620132 5 Li dyz 142 -0.618082 7 Li dxy - 116 0.518138 6 Li dyz 113 -0.513553 6 Li dxy + 33 2.378023 2 H s 53 -2.376926 4 H s + 145 0.670784 7 Li dyz 73 -0.664498 5 Li s + 131 0.662760 7 Li s 84 -0.653165 5 Li dxy + 87 0.620148 5 Li dyz 142 -0.618097 7 Li dxy + 116 0.518130 6 Li dyz 113 -0.513543 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.976490D-01 + Vector 67 Occ=0.000000D+00 E= 1.976527D-01 MO Center= 1.5D-02, -7.1D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.541562 5 Li s 127 -4.528561 7 Li s - 10 4.194433 1 Li s 98 4.194760 6 Li s - 32 -1.918230 2 H s 52 -1.914274 4 H s - 43 1.653627 3 H s 73 1.506801 5 Li s - 131 1.503969 7 Li s 102 -1.479001 6 Li s + 69 -4.542044 5 Li s 127 -4.529072 7 Li s + 10 4.194825 1 Li s 98 4.195155 6 Li s + 32 -1.917085 2 H s 52 -1.913139 4 H s + 43 1.654153 3 H s 73 1.513807 5 Li s + 131 1.510887 7 Li s 102 -1.486600 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.083772D-01 + Vector 68 Occ=0.000000D+00 E= 2.083903D-01 MO Center= 2.9D-02, -7.3D-01, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.234794 6 Li s 10 2.176259 1 Li s - 32 -2.090072 2 H s 52 -2.063669 4 H s - 69 -1.572916 5 Li s 127 -1.455048 7 Li s - 71 0.938610 5 Li py 129 0.924731 7 Li py - 67 -0.910172 5 Li py 125 -0.911684 7 Li py + 98 2.238441 6 Li s 10 2.179853 1 Li s + 32 -2.090832 2 H s 52 -2.064529 4 H s + 69 -1.576025 5 Li s 127 -1.458548 7 Li s + 71 0.939176 5 Li py 129 0.925327 7 Li py + 67 -0.910349 5 Li py 125 -0.911864 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.116804D-01 - MO Center= -2.7D-03, 7.7D-01, 2.9D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.117008D-01 + MO Center= -2.6D-03, 7.7D-01, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.048071 7 Li s 69 2.962438 5 Li s - 53 1.689854 4 H s 33 -1.670158 2 H s - 143 1.414543 7 Li dxz 85 -1.401647 5 Li dxz - 130 1.376052 7 Li pz 72 1.343355 5 Li pz - 128 -1.343637 7 Li px 70 -1.331420 5 Li px + 127 -3.049041 7 Li s 69 2.963582 5 Li s + 53 1.689179 4 H s 33 -1.669492 2 H s + 143 1.414566 7 Li dxz 85 -1.401686 5 Li dxz + 130 1.376407 7 Li pz 72 1.343760 5 Li pz + 128 -1.343992 7 Li px 70 -1.331824 5 Li px - Vector 70 Occ=0.000000D+00 E= 2.207175D-01 + Vector 70 Occ=0.000000D+00 E= 2.207209D-01 MO Center= -2.4D-02, -8.8D-01, -2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.862713 6 Li dxx 117 -0.861024 6 Li dzz - 24 0.854748 1 Li dxx 29 -0.850401 1 Li dzz - 28 0.386720 1 Li dyz 25 -0.372641 1 Li dxy - 146 -0.346146 7 Li dzz 83 0.338021 5 Li dxx - 88 -0.336843 5 Li dzz 141 0.328785 7 Li dxx + 112 0.862715 6 Li dxx 117 -0.861015 6 Li dzz + 24 0.854741 1 Li dxx 29 -0.850382 1 Li dzz + 28 0.386706 1 Li dyz 25 -0.372626 1 Li dxy + 146 -0.346171 7 Li dzz 83 0.338021 5 Li dxx + 88 -0.336861 5 Li dzz 141 0.328781 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.234973D-01 + Vector 71 Occ=0.000000D+00 E= 2.235026D-01 MO Center= 1.1D-03, 1.3D-01, 4.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.333316 2 H s 53 3.341476 4 H s - 69 -2.374201 5 Li s 127 -2.364447 7 Li s - 32 2.245022 2 H s 52 2.247669 4 H s - 102 1.722847 6 Li s 98 -1.321497 6 Li s - 73 -1.164710 5 Li s 131 -1.166328 7 Li s + 33 3.334061 2 H s 53 3.342213 4 H s + 69 -2.374595 5 Li s 127 -2.364816 7 Li s + 32 2.245594 2 H s 52 2.248247 4 H s + 102 1.723264 6 Li s 98 -1.322508 6 Li s + 73 -1.164164 5 Li s 131 -1.165839 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.292094D-01 + Vector 72 Occ=0.000000D+00 E= 2.292128D-01 MO Center= -2.1D-02, -1.1D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.102929 1 Li s 102 -3.695938 6 Li s - 10 -2.197368 1 Li s 98 1.894787 6 Li s - 43 1.466969 3 H s 7 -1.410270 1 Li px - 9 -1.391254 1 Li pz 150 -1.332559 8 H s - 95 -1.242209 6 Li px 6 -1.214356 1 Li s + 14 4.105853 1 Li s 102 -3.698518 6 Li s + 10 -2.197526 1 Li s 98 1.894658 6 Li s + 43 1.466949 3 H s 7 -1.409982 1 Li px + 9 -1.390967 1 Li pz 150 -1.332395 8 H s + 95 -1.241836 6 Li px 6 -1.214037 1 Li s - Vector 73 Occ=0.000000D+00 E= 2.476004D-01 + Vector 73 Occ=0.000000D+00 E= 2.476029D-01 MO Center= -3.4D-02, -1.3D-01, -3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.164391 1 Li s 98 -1.878519 6 Li s - 102 -1.753887 6 Li s 149 1.586710 8 H s - 42 -1.500010 3 H s 14 1.387734 1 Li s - 43 -1.120121 3 H s 94 1.019416 6 Li s - 150 1.018667 8 H s 95 -0.972077 6 Li px + 10 2.164250 1 Li s 98 -1.878116 6 Li s + 102 -1.748044 6 Li s 149 1.586523 8 H s + 42 -1.499881 3 H s 14 1.380653 1 Li s + 43 -1.119917 3 H s 94 1.019572 6 Li s + 150 1.018636 8 H s 95 -0.972278 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.741689D-01 + Vector 74 Occ=0.000000D+00 E= 2.741723D-01 MO Center= 3.8D-03, 3.0D-01, 4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.593978 5 Li s 14 2.572106 1 Li s - 131 -2.584135 7 Li s 102 2.148842 6 Li s - 65 1.989025 5 Li s 123 1.985040 7 Li s - 42 -1.943332 3 H s 149 -1.807236 8 H s - 43 1.662234 3 H s 150 1.626476 8 H s + 73 -2.597312 5 Li s 14 2.575571 1 Li s + 131 -2.587474 7 Li s 102 2.151928 6 Li s + 65 1.988609 5 Li s 123 1.984640 7 Li s + 42 -1.943235 3 H s 149 -1.807193 8 H s + 43 1.661692 3 H s 150 1.625903 8 H s - Vector 75 Occ=0.000000D+00 E= 2.918300D-01 - MO Center= -7.9D-03, -5.6D-01, -5.0D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.918361D-01 + MO Center= -8.0D-03, -5.6D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.252914 5 Li s 131 -4.220813 7 Li s - 127 3.409688 7 Li s 69 -3.369827 5 Li s - 52 2.276137 4 H s 32 -2.226674 2 H s - 65 -1.924006 5 Li s 123 1.929438 7 Li s - 67 1.725523 5 Li py 125 -1.695466 7 Li py + 73 4.260432 5 Li s 131 -4.228275 7 Li s + 127 3.410527 7 Li s 69 -3.370741 5 Li s + 52 2.275759 4 H s 32 -2.226335 2 H s + 65 -1.923631 5 Li s 123 1.929026 7 Li s + 67 1.725431 5 Li py 125 -1.695390 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.940969D-01 + Vector 76 Occ=0.000000D+00 E= 2.941021D-01 MO Center= -1.3D-02, 3.7D-01, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.526905 1 Li s 131 -2.429197 7 Li s - 102 2.353023 6 Li s 73 -2.308638 5 Li s - 32 -2.105890 2 H s 53 2.080422 4 H s - 33 2.046237 2 H s 52 -2.034746 4 H s - 145 1.406835 7 Li dyz 43 1.391450 3 H s + 14 2.531165 1 Li s 131 -2.433652 7 Li s + 102 2.357619 6 Li s 73 -2.313059 5 Li s + 32 -2.106643 2 H s 53 2.080146 4 H s + 33 2.046000 2 H s 52 -2.035602 4 H s + 145 1.407067 7 Li dyz 43 1.391592 3 H s - Vector 77 Occ=0.000000D+00 E= 3.012064D-01 + Vector 77 Occ=0.000000D+00 E= 3.012137D-01 MO Center= 1.2D-03, -3.0D-01, -4.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -6.976289 1 Li s 102 7.001464 6 Li s - 10 6.718614 1 Li s 98 -6.736339 6 Li s - 7 2.263431 1 Li px 9 2.231790 1 Li pz - 95 2.234447 6 Li px 97 2.193975 6 Li pz - 94 -2.017180 6 Li s 6 1.996405 1 Li s + 14 -6.992346 1 Li s 102 7.018292 6 Li s + 10 6.718341 1 Li s 98 -6.736174 6 Li s + 7 2.262441 1 Li px 9 2.230812 1 Li pz + 95 2.233471 6 Li px 97 2.193014 6 Li pz + 94 -2.016330 6 Li s 6 1.995587 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.228579D-01 + Vector 78 Occ=0.000000D+00 E= 3.228728D-01 MO Center= 3.6D-02, 1.0D+00, 8.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.861943 1 Li s 73 -2.671302 5 Li s - 131 -2.579111 7 Li s 102 2.071858 6 Li s - 149 -2.030776 8 H s 42 -1.982698 3 H s - 43 1.889460 3 H s 127 -1.839775 7 Li s - 150 1.829769 8 H s 69 -1.820538 5 Li s + 14 2.861237 1 Li s 73 -2.669760 5 Li s + 131 -2.577507 7 Li s 102 2.069299 6 Li s + 149 -2.030591 8 H s 42 -1.982524 3 H s + 43 1.890566 3 H s 127 -1.841942 7 Li s + 69 -1.822689 5 Li s 150 1.830769 8 H s - Vector 79 Occ=0.000000D+00 E= 3.275085D-01 + Vector 79 Occ=0.000000D+00 E= 3.275123D-01 MO Center= 2.6D-01, -4.0D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.164534 2 H s 52 -4.185281 4 H s - 131 3.183169 7 Li s 73 -3.125499 5 Li s - 123 -1.547843 7 Li s 65 1.530518 5 Li s - 67 -1.493738 5 Li py 125 1.494933 7 Li py - 112 -1.308264 6 Li dxx 117 1.311763 6 Li dzz + 32 4.161064 2 H s 52 -4.181785 4 H s + 131 3.181261 7 Li s 73 -3.123595 5 Li s + 123 -1.546641 7 Li s 65 1.529297 5 Li s + 67 -1.492591 5 Li py 125 1.493797 7 Li py + 112 -1.308045 6 Li dxx 117 1.311539 6 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.279802D-01 + Vector 80 Occ=0.000000D+00 E= 3.279837D-01 MO Center= -2.8D-01, -4.9D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.827582 2 H s 52 -2.838572 4 H s - 131 2.251440 7 Li s 73 -2.215502 5 Li s - 24 1.156399 1 Li dxx 29 -1.160384 1 Li dzz - 123 -1.094987 7 Li s 65 1.085658 5 Li s - 28 -1.076789 1 Li dyz 25 1.068577 1 Li dxy + 32 2.833984 2 H s 52 -2.844993 4 H s + 131 2.257330 7 Li s 73 -2.221314 5 Li s + 24 1.157519 1 Li dxx 29 -1.161472 1 Li dzz + 123 -1.097480 7 Li s 65 1.088125 5 Li s + 28 -1.076281 1 Li dyz 25 1.068092 1 Li dxy - Vector 81 Occ=0.000000D+00 E= 3.454412D-01 + Vector 81 Occ=0.000000D+00 E= 3.454623D-01 MO Center= -1.6D-02, -7.5D-01, -1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.259498 1 Li s 102 -20.337736 6 Li s - 7 -3.592252 1 Li px 95 -3.590611 6 Li px - 9 -3.529852 1 Li pz 97 -3.531424 6 Li pz - 26 -3.067546 1 Li dxz 114 3.078414 6 Li dxz - 15 2.896434 1 Li px 17 2.853181 1 Li pz + 14 20.290849 1 Li s 102 -20.369483 6 Li s + 7 -3.592605 1 Li px 95 -3.590951 6 Li px + 9 -3.530193 1 Li pz 97 -3.531743 6 Li pz + 26 -3.068063 1 Li dxz 114 3.078915 6 Li dxz + 15 2.901269 1 Li px 17 2.857943 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.519586D-01 + Vector 82 Occ=0.000000D+00 E= 3.519719D-01 MO Center= 1.4D-02, 1.0D+00, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.316814 5 Li s 131 -6.321446 7 Li s - 65 -2.512974 5 Li s 123 2.502183 7 Li s - 32 1.891967 2 H s 52 -1.894052 4 H s - 86 1.651142 5 Li dyy 144 -1.646456 7 Li dyy - 69 -1.630551 5 Li s 127 1.618320 7 Li s + 73 6.321045 5 Li s 131 -6.325654 7 Li s + 65 -2.512971 5 Li s 123 2.502184 7 Li s + 32 1.892083 2 H s 52 -1.894166 4 H s + 86 1.651307 5 Li dyy 144 -1.646627 7 Li dyy + 69 -1.630984 5 Li s 127 1.618753 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.671144D-01 + Vector 83 Occ=0.000000D+00 E= 3.671198D-01 MO Center= 2.6D-02, 1.5D+00, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.214486 5 Li s 127 4.217064 7 Li s - 65 2.742794 5 Li s 123 2.746453 7 Li s - 150 -2.463220 8 H s 43 -2.433968 3 H s - 149 2.369352 8 H s 42 2.261228 3 H s - 98 -1.965679 6 Li s 10 -1.899658 1 Li s + 69 4.216175 5 Li s 127 4.218752 7 Li s + 65 2.742686 5 Li s 123 2.746347 7 Li s + 150 -2.463990 8 H s 43 -2.434793 3 H s + 149 2.369388 8 H s 42 2.261230 3 H s + 98 -1.966279 6 Li s 10 -1.900226 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.853900D-01 - MO Center= 9.7D-03, 1.0D-01, -9.3D-03, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.854024D-01 + MO Center= 9.8D-03, 1.0D-01, -9.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.253220 7 Li s 73 5.214470 5 Li s - 32 1.925495 2 H s 52 -1.932284 4 H s - 75 -1.008499 5 Li py 133 1.004922 7 Li py - 67 -0.967421 5 Li py 125 0.960215 7 Li py - 9 -0.954179 1 Li pz 97 -0.955676 6 Li pz + 131 -5.258463 7 Li s 73 5.219362 5 Li s + 32 1.924571 2 H s 52 -1.931436 4 H s + 75 -1.009804 5 Li py 133 1.006211 7 Li py + 67 -0.967319 5 Li py 9 -0.955442 1 Li pz + 97 -0.956924 6 Li pz 125 0.959995 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.854719D-01 + Vector 85 Occ=0.000000D+00 E= 3.854783D-01 MO Center= -4.3D-02, -1.2D+00, -4.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.747339 1 Li s 102 -11.315253 6 Li s - 98 -1.471059 6 Li s 16 1.400098 1 Li py - 104 -1.395985 6 Li py 15 1.359768 1 Li px - 10 1.326610 1 Li s 17 1.320230 1 Li pz - 103 1.266946 6 Li px 7 -1.232286 1 Li px + 14 11.766531 1 Li s 102 -11.334875 6 Li s + 98 -1.469902 6 Li s 16 1.401966 1 Li py + 104 -1.398080 6 Li py 15 1.362999 1 Li px + 10 1.325553 1 Li s 17 1.322066 1 Li pz + 103 1.270149 6 Li px 7 -1.234422 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.877682D-01 - MO Center= -1.3D-02, -9.7D-01, -6.1D-03, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.877798D-01 + MO Center= -1.3D-02, -9.7D-01, -6.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.913570 6 Li s 73 -6.108185 5 Li s - 131 -6.074891 7 Li s 14 5.959301 1 Li s - 6 -2.485977 1 Li s 94 -2.414539 6 Li s - 125 -1.742099 7 Li py 67 -1.732859 5 Li py - 10 -1.712538 1 Li s 98 -1.565314 6 Li s + 102 6.920399 6 Li s 73 -6.113854 5 Li s + 131 -6.080610 7 Li s 14 5.964114 1 Li s + 6 -2.485803 1 Li s 94 -2.414455 6 Li s + 125 -1.742113 7 Li py 67 -1.732901 5 Li py + 10 -1.713411 1 Li s 98 -1.566419 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.058729D-01 + Vector 87 Occ=0.000000D+00 E= 4.058778D-01 MO Center= 1.2D-01, -1.5D+00, -4.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.242728 6 Li s 10 2.995187 1 Li s - 94 -2.917324 6 Li s 102 2.727945 6 Li s - 6 2.640284 1 Li s 14 -2.423601 1 Li s - 112 1.847534 6 Li dxx 117 1.836250 6 Li dzz - 24 -1.693184 1 Li dxx 29 -1.699577 1 Li dzz + 98 -3.242205 6 Li s 10 2.995721 1 Li s + 94 -2.917277 6 Li s 102 2.731837 6 Li s + 6 2.640969 1 Li s 14 -2.427819 1 Li s + 112 1.847446 6 Li dxx 117 1.836199 6 Li dzz + 24 -1.693510 1 Li dxx 29 -1.699849 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.063737D-01 - MO Center= -8.0D-02, 7.6D-01, 6.9D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.063804D-01 + MO Center= -7.9D-02, 7.6D-01, 6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.960334 7 Li px 126 -0.912177 7 Li pz - 68 0.887940 5 Li pz 66 0.878170 5 Li px - 120 0.658629 7 Li px 122 0.649443 7 Li pz - 62 -0.630540 5 Li px 64 -0.613525 5 Li pz - 130 0.581469 7 Li pz 128 0.572086 7 Li px + 124 -0.960168 7 Li px 126 -0.912011 7 Li pz + 68 0.888031 5 Li pz 66 0.878326 5 Li px + 120 0.658556 7 Li px 122 0.649363 7 Li pz + 62 -0.630654 5 Li px 64 -0.613601 5 Li pz + 130 0.581527 7 Li pz 128 0.572055 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.085689D-01 - MO Center= -8.4D-02, -5.0D-01, -7.3D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.085736D-01 + MO Center= -8.3D-02, -5.0D-01, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.351251 5 Li s 127 5.358858 7 Li s - 10 -3.491971 1 Li s 98 -3.211132 6 Li s - 6 -2.354362 1 Li s 150 -2.300394 8 H s - 14 2.263266 1 Li s 32 2.106871 2 H s - 52 2.117095 4 H s 94 -2.074210 6 Li s + 69 5.350964 5 Li s 127 5.358571 7 Li s + 10 -3.491506 1 Li s 98 -3.211811 6 Li s + 6 -2.353946 1 Li s 150 -2.300080 8 H s + 14 2.264796 1 Li s 32 2.106749 2 H s + 52 2.117073 4 H s 94 -2.074761 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.118134D-01 + Vector 90 Occ=0.000000D+00 E= 4.118268D-01 MO Center= -8.5D-03, -7.8D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.149251 2 H s 52 -3.136668 4 H s - 73 1.998936 5 Li s 131 -2.000419 7 Li s - 9 -1.823297 1 Li pz 97 -1.808587 6 Li pz - 7 1.792132 1 Li px 95 1.780653 6 Li px - 33 -1.661338 2 H s 53 1.642739 4 H s + 32 3.149228 2 H s 52 -3.136581 4 H s + 73 2.001697 5 Li s 131 -2.003226 7 Li s + 9 -1.823421 1 Li pz 97 -1.808693 6 Li pz + 7 1.792243 1 Li px 95 1.780767 6 Li px + 33 -1.661288 2 H s 53 1.642647 4 H s - Vector 91 Occ=0.000000D+00 E= 4.201517D-01 + Vector 91 Occ=0.000000D+00 E= 4.201538D-01 MO Center= 4.7D-02, 1.8D+00, 5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.080228 3 H s 149 -4.689280 8 H s - 43 -4.563587 3 H s 150 4.101360 8 H s - 41 -1.123197 3 H s 148 1.054946 8 H s - 7 -0.839784 1 Li px 9 -0.823788 1 Li pz - 112 0.822732 6 Li dxx 117 0.810028 6 Li dzz + 42 5.080117 3 H s 149 -4.689589 8 H s + 43 -4.563660 3 H s 150 4.101298 8 H s + 41 -1.123212 3 H s 148 1.054977 8 H s + 7 -0.839875 1 Li px 9 -0.823871 1 Li pz + 112 0.822550 6 Li dxx 117 0.809838 6 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.263701D-01 + Vector 92 Occ=0.000000D+00 E= 4.263801D-01 MO Center= 6.0D-02, -7.9D-01, 5.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.272598 6 Li s 73 -1.926452 5 Li s - 131 -1.922260 7 Li s 14 1.559952 1 Li s - 149 -1.439616 8 H s 96 -1.386715 6 Li py - 8 -1.197718 1 Li py 68 0.984869 5 Li pz - 124 0.971324 7 Li px 69 0.850865 5 Li s + 102 2.276788 6 Li s 73 -1.929814 5 Li s + 131 -1.925584 7 Li s 14 1.562596 1 Li s + 149 -1.438616 8 H s 96 -1.386969 6 Li py + 8 -1.197830 1 Li py 68 0.984699 5 Li pz + 124 0.971148 7 Li px 69 0.850742 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.459611D-01 - MO Center= -1.0D-01, -2.2D-02, -9.6D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.459701D-01 + MO Center= -1.0D-01, -2.2D-02, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.483060 6 Li s 14 4.450933 1 Li s - 8 -2.076333 1 Li py 26 1.839146 1 Li dxz - 114 -1.843288 6 Li dxz 96 1.803428 6 Li py - 6 1.336918 1 Li s 66 -1.276206 5 Li px - 126 -1.260220 7 Li pz 95 1.187714 6 Li px + 102 -4.490591 6 Li s 14 4.458436 1 Li s + 8 -2.076321 1 Li py 26 1.838831 1 Li dxz + 114 -1.842974 6 Li dxz 96 1.803440 6 Li py + 6 1.336804 1 Li s 66 -1.276230 5 Li px + 126 -1.260232 7 Li pz 95 1.187400 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.570774D-01 - MO Center= -2.7D-04, -9.4D-01, -3.7D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.570846D-01 + MO Center= -2.8D-04, -9.4D-01, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.430225 4 H s 33 4.367646 2 H s - 52 -3.866155 4 H s 32 -3.800241 2 H s - 14 2.349461 1 Li s 102 2.145144 6 Li s - 131 -2.116300 7 Li s 73 -2.068049 5 Li s - 10 -1.900329 1 Li s 98 -1.871611 6 Li s + 53 4.430665 4 H s 33 4.368127 2 H s + 52 -3.866497 4 H s 32 -3.800618 2 H s + 14 2.352920 1 Li s 102 2.148684 6 Li s + 131 -2.119691 7 Li s 73 -2.071382 5 Li s + 10 -1.900999 1 Li s 98 -1.872222 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.620411D-01 + Vector 95 Occ=0.000000D+00 E= 4.620449D-01 MO Center= -4.2D-02, -1.1D+00, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.030568 2 H s 53 -2.938505 4 H s - 32 -2.573827 2 H s 52 2.494208 4 H s - 73 -1.998245 5 Li s 131 1.968306 7 Li s - 67 1.683522 5 Li py 125 -1.657769 7 Li py - 86 -1.487448 5 Li dyy 144 1.476165 7 Li dyy + 33 3.030918 2 H s 53 -2.938923 4 H s + 32 -2.574817 2 H s 52 2.495260 4 H s + 73 -2.003522 5 Li s 131 1.973573 7 Li s + 67 1.683616 5 Li py 125 -1.657877 7 Li py + 86 -1.487552 5 Li dyy 144 1.476273 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.734387D-01 + Vector 96 Occ=0.000000D+00 E= 4.734438D-01 MO Center= -1.5D-02, -1.0D+00, -2.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.998661 6 Li pz 9 -1.985676 1 Li pz - 7 1.956831 1 Li px 95 -1.964867 6 Li px - 116 1.140737 6 Li dyz 113 -1.113523 6 Li dxy - 28 -1.058471 1 Li dyz 25 1.052825 1 Li dxy - 124 -0.990800 7 Li px 66 0.980208 5 Li px + 97 1.998672 6 Li pz 9 -1.985621 1 Li pz + 7 1.956788 1 Li px 95 -1.964879 6 Li px + 116 1.140735 6 Li dyz 113 -1.113529 6 Li dxy + 28 -1.058401 1 Li dyz 25 1.052762 1 Li dxy + 124 -0.990873 7 Li px 66 0.980211 5 Li px - Vector 97 Occ=0.000000D+00 E= 4.978085D-01 + Vector 97 Occ=0.000000D+00 E= 4.978056D-01 MO Center= 9.8D-03, 6.6D-01, 1.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.167452 5 Li s 123 2.158900 7 Li s - 86 -1.639106 5 Li dyy 144 -1.629890 7 Li dyy - 69 -1.594021 5 Li s 127 -1.596279 7 Li s - 32 1.530582 2 H s 52 1.522105 4 H s - 88 -1.331481 5 Li dzz 141 -1.323829 7 Li dxx + 65 2.167307 5 Li s 123 2.158764 7 Li s + 86 -1.639050 5 Li dyy 144 -1.629839 7 Li dyy + 69 -1.592939 5 Li s 127 -1.595196 7 Li s + 32 1.530739 2 H s 52 1.522277 4 H s + 88 -1.331411 5 Li dzz 141 -1.323766 7 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.304801D-01 + Vector 98 Occ=0.000000D+00 E= 5.304789D-01 MO Center= 1.8D-02, -3.4D-01, 1.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.299366 6 Li s 14 8.113650 1 Li s - 95 -3.994307 6 Li px 7 -3.967503 1 Li px - 9 -3.913607 1 Li pz 97 -3.917588 6 Li pz - 112 3.159280 6 Li dxx 24 -3.104490 1 Li dxx - 117 3.112543 6 Li dzz 29 -3.067680 1 Li dzz + 102 -8.302974 6 Li s 14 8.116968 1 Li s + 95 -3.994406 6 Li px 7 -3.967592 1 Li px + 9 -3.913687 1 Li pz 97 -3.917682 6 Li pz + 112 3.159263 6 Li dxx 24 -3.104474 1 Li dxx + 117 3.112526 6 Li dzz 29 -3.067662 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.020115D-01 + MO Center= 3.7D-03, 4.8D-01, 6.8D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.000555 5 Li s 131 -4.012858 7 Li s + 65 2.945052 5 Li s 123 -2.943348 7 Li s + 86 -2.169379 5 Li dyy 144 2.159988 7 Li dyy + 67 2.001161 5 Li py 125 -1.989630 7 Li py + 146 1.797660 7 Li dzz 83 -1.778657 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.627438D-01 + MO Center= 2.7D-02, 1.1D+00, 2.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.096824 4 H s 32 2.086351 2 H s + 73 1.737441 5 Li s 131 -1.731937 7 Li s + 33 -1.390061 2 H s 53 1.390291 4 H s + 65 1.252429 5 Li s 123 -1.249110 7 Li s + 85 1.029878 5 Li dxz 143 -1.022665 7 Li dxz + + Vector 101 Occ=0.000000D+00 E= 6.865572D-01 + MO Center= -1.9D-02, -1.6D-01, -2.0D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.830613 1 Li s 73 -4.484619 5 Li s + 131 -4.496348 7 Li s 102 4.298967 6 Li s + 6 3.324508 1 Li s 94 3.255157 6 Li s + 96 -2.912713 6 Li py 8 -2.879851 1 Li py + 126 -2.838626 7 Li pz 66 -2.782925 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.333925D-01 + MO Center= 2.3D-02, 6.5D-01, 2.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.304779 3 H s 149 2.163728 8 H s + 126 2.096133 7 Li pz 66 2.060795 5 Li px + 68 -2.046131 5 Li pz 124 -2.016306 7 Li px + 94 1.729198 6 Li s 146 -1.728191 7 Li dzz + 83 -1.710416 5 Li dxx 88 -1.714457 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.633696D-01 + MO Center= -1.9D-02, -8.4D-01, -1.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.348461 4 H s 32 2.331851 2 H s + 123 1.456053 7 Li s 65 -1.431948 5 Li s + 112 -0.708948 6 Li dxx 24 0.705110 1 Li dxx + 29 -0.706433 1 Li dzz 117 0.703662 6 Li dzz + 146 -0.642694 7 Li dzz 141 -0.639238 7 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.925742D-01 + MO Center= -3.0D-02, -8.5D-01, 6.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.680517 1 Li s 102 -2.535650 6 Li s + 94 2.228581 6 Li s 6 -2.143126 1 Li s + 98 -1.641969 6 Li s 10 1.536935 1 Li s + 43 -1.185334 3 H s 150 1.190415 8 H s + 9 -1.017044 1 Li pz 7 -1.008951 1 Li px + + Vector 105 Occ=0.000000D+00 E= 8.017852D-01 + MO Center= -4.7D-03, -1.1D+00, -4.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.957840 6 Li pz 7 0.940202 1 Li px + 24 0.940386 1 Li dxx 29 -0.942892 1 Li dzz + 9 -0.934252 1 Li pz 95 -0.924241 6 Li px + 112 0.924924 6 Li dxx 117 -0.918903 6 Li dzz + 57 0.657364 4 H px 59 0.642948 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.298274D-01 + MO Center= 2.0D-02, 9.3D-01, 2.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.369953 1 Li s 73 -1.309885 5 Li s + 131 -1.312348 7 Li s 102 1.301431 6 Li s + 6 1.170052 1 Li s 32 -1.105443 2 H s + 52 -1.110538 4 H s 8 -1.087467 1 Li py + 67 -1.070888 5 Li py 94 1.060828 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.647569D-01 + MO Center= 2.4D-02, 1.6D+00, 3.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.871941 3 H pz 47 0.858963 3 H px + 156 0.843975 8 H pz 154 -0.831186 8 H px + 88 0.460976 5 Li dzz 141 -0.459050 7 Li dxx + 146 0.353915 7 Li dzz 83 -0.350309 5 Li dxx + 66 0.344030 5 Li px 126 -0.344360 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.790534D-01 + MO Center= 2.9D-01, -3.3D-01, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.050009 5 Li s 123 1.232544 7 Li s + 67 -1.085236 5 Li py 73 -1.029510 5 Li s + 6 -0.932851 1 Li s 52 -0.926150 4 H s + 33 -0.904769 2 H s 94 -0.901677 6 Li s + 32 0.762511 2 H s 58 -0.734883 4 H py + + Vector 109 Occ=0.000000D+00 E= 8.798340D-01 + MO Center= -2.9D-01, -3.0D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.088210 2 H s 52 -3.045186 4 H s + 123 -1.940687 7 Li s 131 1.508470 7 Li s + 125 1.432266 7 Li py 73 -1.141029 5 Li s + 67 -1.030516 5 Li py 65 1.024668 5 Li s + 124 -0.982007 7 Li px 126 0.975964 7 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.460931D-01 + MO Center= 7.7D-03, 8.6D-01, 1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.257364 6 Li s 14 7.044275 1 Li s + 7 -2.058381 1 Li px 9 -2.032318 1 Li pz + 95 -2.003679 6 Li px 97 -1.965126 6 Li pz + 42 1.463285 3 H s 149 -1.233805 8 H s + 96 1.226419 6 Li py 112 1.228161 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.723955D-01 + MO Center= 3.1D-02, -2.7D-01, 3.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.019423 2 H s 52 3.022871 4 H s + 123 -1.906607 7 Li s 65 -1.895887 5 Li s + 149 1.379593 8 H s 42 1.234820 3 H s + 95 0.823573 6 Li px 97 0.808571 6 Li pz + 150 -0.808618 8 H s 43 -0.792168 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.132863D+00 + MO Center= 1.9D-02, 8.6D-01, 1.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.631885 1 Li s 102 -2.587321 6 Li s + 41 2.515552 3 H s 148 -2.498825 8 H s + 94 -1.748566 6 Li s 6 1.707100 1 Li s + 10 1.291464 1 Li s 149 -1.274800 8 H s + 42 1.237520 3 H s 154 1.230127 8 H px + + Vector 113 Occ=0.000000D+00 E= 1.150572D+00 + MO Center= -3.6D-03, 5.2D-01, -7.5D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.807590 5 Li dxy 139 -0.787273 7 Li dyz + 136 -0.779071 7 Li dxy 81 0.770096 5 Li dyz + 84 -0.694268 5 Li dxy 142 0.677001 7 Li dxy + 145 0.676247 7 Li dyz 87 -0.669053 5 Li dyz + 9 -0.494963 1 Li pz 7 0.487621 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.161458D+00 + MO Center= -1.7D-02, 2.6D-01, -1.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.317528 1 Li s 98 -2.276730 6 Li s + 6 1.116311 1 Li s 94 -1.005636 6 Li s + 78 0.867485 5 Li dxy 139 0.850057 7 Li dyz + 136 0.836112 7 Li dxy 81 0.818002 5 Li dyz + 102 -0.697876 6 Li s 150 0.637494 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.165382D+00 + MO Center= 9.1D-03, -2.9D-01, -5.1D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.725383 5 Li s 123 -2.710422 7 Li s + 73 -1.864847 5 Li s 131 1.860253 7 Li s + 69 1.739133 5 Li s 127 -1.716662 7 Li s + 110 -0.737418 6 Li dyz 22 -0.718694 1 Li dyz + 107 0.718820 6 Li dxy 116 0.717763 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.172735D+00 + MO Center= -1.1D-03, -4.8D-01, 8.6D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.496579 7 Li s 69 -2.483420 5 Li s + 94 2.341632 6 Li s 123 -2.342377 7 Li s + 65 -2.320208 5 Li s 6 2.302599 1 Li s + 98 2.174732 6 Li s 10 2.085592 1 Li s + 131 1.430666 7 Li s 14 -1.413684 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.177923D+00 + MO Center= -7.9D-04, 4.2D-01, 4.0D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.506410 5 Li dzz 135 -0.505405 7 Li dxx + 77 -0.497720 5 Li dxx 140 0.495274 7 Li dzz + 22 -0.477893 1 Li dyz 19 0.469157 1 Li dxy + 110 0.457154 6 Li dyz 107 -0.451542 6 Li dxy + 136 -0.438436 7 Li dxy 78 0.431921 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.190198D+00 + MO Center= 2.0D-02, 7.6D-01, -2.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.185663 4 H s 33 1.157767 2 H s + 65 1.032707 5 Li s 123 -1.033361 7 Li s + 79 0.828362 5 Li dxz 137 -0.810559 7 Li dxz + 80 -0.657134 5 Li dyy 138 0.654041 7 Li dyy + 69 0.641747 5 Li s 127 -0.629458 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.201937D+00 + MO Center= -1.6D-02, 6.1D-01, 3.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.736518 7 Li s 69 1.718130 5 Li s + 33 -1.326678 2 H s 43 -1.309033 3 H s + 53 -1.306585 4 H s 150 -1.289784 8 H s + 14 -1.226691 1 Li s 73 1.071866 5 Li s + 131 1.060022 7 Li s 102 -1.024965 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.209753D+00 + MO Center= -2.3D-02, -7.0D-01, -3.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.055981 1 Li s 94 -2.924502 6 Li s + 27 -1.310882 1 Li dyy 115 1.259889 6 Li dyy + 10 1.206776 1 Li s 98 -1.183692 6 Li s + 26 0.805828 1 Li dxz 114 -0.804248 6 Li dxz + 23 -0.774171 1 Li dzz 18 -0.768462 1 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.211155D+00 + MO Center= 2.2D-04, -7.6D-01, 6.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.831853 1 Li dyz 107 -0.820861 6 Li dxy + 110 0.808415 6 Li dyz 19 0.797800 1 Li dxy + 113 0.741643 6 Li dxy 116 -0.741794 6 Li dyz + 28 0.731207 1 Li dyz 25 -0.712977 1 Li dxy + 9 0.450199 1 Li pz 95 0.441112 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.232422D+00 + MO Center= -2.4D-01, -5.2D-01, -3.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.918412 4 H s 102 1.916488 6 Li s + 33 1.831556 2 H s 6 1.607397 1 Li s + 98 -1.177578 6 Li s 73 -1.009826 5 Li s + 131 -1.002885 7 Li s 52 -0.993963 4 H s + 32 -0.980167 2 H s 21 -0.887249 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.235460D+00 + MO Center= -5.3D-02, 3.0D-01, 3.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.135980 2 H s 137 1.022647 7 Li dxz + 53 -0.991866 4 H s 79 -0.992964 5 Li dxz + 143 -0.995627 7 Li dxz 85 0.959661 5 Li dxz + 65 -0.651635 5 Li s 123 0.585446 7 Li s + 69 -0.572531 5 Li s 127 0.564554 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.237987D+00 + MO Center= 1.9D-01, -1.2D+00, 1.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.819542 6 Li s 6 3.523099 1 Li s + 14 -3.133072 1 Li s 102 2.757540 6 Li s + 10 1.627600 1 Li s 114 -1.540485 6 Li dxz + 26 1.450684 1 Li dxz 95 1.330267 6 Li px + 97 1.311848 6 Li pz 108 1.313528 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.263257D+00 + MO Center= -9.9D-02, -1.4D-01, -9.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.760066 5 Li s 123 3.751525 7 Li s + 94 3.329113 6 Li s 6 3.300703 1 Li s + 102 1.585117 6 Li s 112 -1.565982 6 Li dxx + 117 -1.555602 6 Li dzz 24 -1.513103 1 Li dxx + 29 -1.508221 1 Li dzz 115 -1.505891 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.276800D+00 + MO Center= 1.4D-01, -6.8D-01, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.953488 1 Li s 102 -5.685941 6 Li s + 7 -1.259226 1 Li px 9 -1.246893 1 Li pz + 149 -1.212406 8 H s 95 -1.146823 6 Li px + 94 1.127805 6 Li s 97 -1.121643 6 Li pz + 25 -1.099837 1 Li dxy 113 -1.095091 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.287216D+00 + MO Center= -1.8D-02, -5.2D-01, -9.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.036105 1 Li s 94 0.984488 6 Li s + 65 0.968988 5 Li s 123 0.969288 7 Li s + 98 -0.837733 6 Li s 10 -0.803763 1 Li s + 69 0.762567 5 Li s 127 0.758425 7 Li s + 138 -0.729778 7 Li dyy 80 -0.724432 5 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.302121D+00 + MO Center= -5.2D-02, -9.2D-01, -5.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.573633 1 Li dxx 23 -0.573994 1 Li dzz + 106 0.559947 6 Li dxx 111 -0.562198 6 Li dzz + 22 -0.407251 1 Li dyz 19 0.401446 1 Li dxy + 78 0.375253 5 Li dxy 139 -0.369817 7 Li dyz + 110 0.356244 6 Li dyz 107 -0.347506 6 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.310897D+00 + MO Center= 2.6D-02, -1.8D-01, 2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.947065 5 Li s 123 -2.953143 7 Li s + 83 -1.213361 5 Li dxx 146 1.211930 7 Li dzz + 88 -1.193541 5 Li dzz 141 1.192274 7 Li dxx + 86 -1.110810 5 Li dyy 144 1.111642 7 Li dyy + 80 -0.994997 5 Li dyy 138 0.989683 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.362202D+00 + MO Center= 3.3D-03, -4.1D-01, 1.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.309806 5 Li s 127 2.313377 7 Li s + 6 -2.061705 1 Li s 102 2.024192 6 Li s + 131 -1.843653 7 Li s 73 -1.825911 5 Li s + 98 -1.704150 6 Li s 10 -1.686498 1 Li s + 14 1.667785 1 Li s 94 -1.639480 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.368594D+00 + MO Center= -1.2D-02, -8.6D-01, -2.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.110377 5 Li s 123 -2.113251 7 Li s + 73 -1.223857 5 Li s 131 1.207058 7 Li s + 53 -0.809967 4 H s 33 0.804038 2 H s + 144 0.678556 7 Li dyy 86 -0.672928 5 Li dyy + 23 0.617943 1 Li dzz 18 -0.609922 1 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.379289D+00 + MO Center= 2.6D-02, 1.4D+00, 3.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.070787 8 H s 41 3.955739 3 H s + 94 -2.201872 6 Li s 14 2.174876 1 Li s + 47 2.168600 3 H px 154 2.152792 8 H px + 49 2.134544 3 H pz 156 2.121630 8 H pz + 43 -1.989142 3 H s 149 -1.892023 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.539342D+00 + MO Center= -1.2D-02, 9.0D-02, -4.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.014863 5 Li s 123 12.810971 7 Li s + 6 10.193036 1 Li s 94 9.585568 6 Li s + 83 -4.520121 5 Li dxx 88 -4.528664 5 Li dzz + 86 -4.459130 5 Li dyy 141 -4.452782 7 Li dxx + 146 -4.464256 7 Li dzz 144 -4.386989 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.545462D+00 + MO Center= -4.6D-03, 9.7D-01, 2.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.823098 7 Li s 65 16.686752 5 Li s + 144 5.771693 7 Li dyy 86 -5.730879 5 Li dyy + 146 5.604149 7 Li dzz 83 -5.546874 5 Li dxx + 141 5.573515 7 Li dxx 88 -5.531135 5 Li dzz + 119 2.879884 7 Li s 61 -2.856179 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.607755D+00 + MO Center= -1.7D-02, -5.5D-01, -1.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.024026 1 Li s 94 14.007128 6 Li s + 65 -10.184188 5 Li s 123 -10.219595 7 Li s + 115 -5.243650 6 Li dyy 27 -5.204594 1 Li dyy + 24 -5.008171 1 Li dxx 29 -5.011367 1 Li dzz + 112 -4.968970 6 Li dxx 117 -4.965857 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.616237D+00 + MO Center= -5.4D-03, -1.4D+00, -1.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.548032 6 Li s 6 16.192085 1 Li s + 112 6.414707 6 Li dxx 117 6.388732 6 Li dzz + 24 -6.331969 1 Li dxx 29 -6.311945 1 Li dzz + 115 5.918067 6 Li dyy 27 -5.772357 1 Li dyy + 14 5.701742 1 Li s 102 -5.620990 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.308686D+00 + MO Center= 4.9D-02, 1.8D+00, 5.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.795333 3 H s 148 -3.804175 8 H s + 42 -2.065078 3 H s 149 2.021589 8 H s + 43 1.706622 3 H s 150 -1.672218 8 H s + 40 -1.149477 3 H s 147 1.151891 8 H s + 47 0.803627 3 H px 154 0.802405 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.378177D+00 + MO Center= -2.6D-02, -9.0D-01, -9.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.413649 2 H s 52 2.391469 4 H s + 33 -1.928959 2 H s 31 -1.909288 2 H s + 53 -1.914564 4 H s 51 -1.891998 4 H s + 102 -1.196359 6 Li s 65 1.186925 5 Li s + 123 1.181972 7 Li s 14 -1.160604 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.393170D+00 + MO Center= -9.6D-03, -9.9D-01, -3.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.732050 4 H s 32 2.703505 2 H s + 51 1.936719 4 H s 31 -1.916897 2 H s + 53 1.551537 4 H s 33 -1.534100 2 H s + 131 -1.170251 7 Li s 50 -1.162380 4 H s + 73 1.159383 5 Li s 30 1.150666 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.415775D+00 + MO Center= 4.2D-02, 1.7D+00, 5.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.029120 5 Li s 127 -2.027566 7 Li s + 43 1.884944 3 H s 150 1.764059 8 H s + 41 1.631401 3 H s 42 -1.620304 3 H s + 148 1.608729 8 H s 149 -1.585840 8 H s + 65 -1.449462 5 Li s 123 -1.450917 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.251170D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.857086 8 H s 41 0.847089 3 H s + 65 0.811706 5 Li s 123 0.811685 7 Li s + 69 -0.788557 5 Li s 127 -0.788959 7 Li s + 43 0.668565 3 H s 150 0.626419 8 H s + 44 0.524568 3 H px 46 0.517430 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.596823D+00 + MO Center= 3.5D-02, 1.4D+00, 4.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231993 1 Li s 94 1.187819 6 Li s + 42 1.113423 3 H s 149 1.090972 8 H s + 45 0.828910 3 H py 152 0.815413 8 H py + 14 -0.787358 1 Li s 73 0.731343 5 Li s + 131 0.734475 7 Li s 126 0.664161 7 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.610184D+00 + MO Center= 4.6D-02, 1.6D+00, 5.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.622567 3 H pz 153 -0.624771 8 H pz + 44 0.614062 3 H px 151 0.614336 8 H px + 123 -0.472512 7 Li s 65 0.469728 5 Li s + 49 0.439923 3 H pz 156 0.441398 8 H pz + 47 -0.434563 3 H px 154 -0.433682 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.807307D+00 + MO Center= -1.5D-02, -5.9D-01, -7.2D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.466119 1 Li s 102 -1.433385 6 Li s + 98 -0.769752 6 Li s 6 -0.744380 1 Li s + 10 0.735119 1 Li s 94 0.713399 6 Li s + 34 0.584902 2 H px 54 0.582754 4 H px + 36 0.576347 2 H pz 56 0.571951 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.820037D+00 + MO Center= -2.0D-02, -8.8D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.440561 2 H s 52 -1.441300 4 H s + 123 -0.847536 7 Li s 65 0.843168 5 Li s + 35 -0.578252 2 H py 55 0.574519 4 H py + 56 0.494175 4 H pz 34 -0.484811 2 H px + 36 0.472790 2 H pz 54 -0.466670 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.864501D+00 + MO Center= -1.5D-02, -9.6D-01, -2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.649834 2 H px 54 -0.642707 4 H px + 56 -0.641881 4 H pz 36 0.629945 2 H pz + 37 -0.510437 2 H px 57 0.504872 4 H px + 59 0.504247 4 H pz 39 -0.494829 2 H pz + 97 0.360563 6 Li pz 9 -0.355475 1 Li pz + + Vector 147 Occ=0.000000D+00 E= 3.892128D+00 + MO Center= 4.9D-02, 1.7D+00, 5.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644389 8 H pz 46 -0.636566 3 H pz + 151 -0.634953 8 H px 44 0.627150 3 H px + 156 -0.535474 8 H pz 49 0.528408 3 H pz + 154 0.527584 8 H px 47 -0.520702 3 H px + 9 0.166879 1 Li pz 7 -0.164513 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.901306D+00 + MO Center= -3.6D-02, -9.7D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.711187 2 H py 55 -0.702130 4 H py + 38 -0.601893 2 H py 58 0.593756 4 H py + 125 -0.467966 7 Li py 67 0.460246 5 Li py + 36 0.426843 2 H pz 54 -0.414521 4 H px + 131 -0.407366 7 Li s 34 -0.403411 2 H px + + Vector 149 Occ=0.000000D+00 E= 3.904210D+00 + MO Center= -9.8D-03, -7.3D-01, -3.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.204701 2 H s 52 1.201905 4 H s + 65 -0.980787 5 Li s 123 -0.978928 7 Li s + 55 -0.884683 4 H py 35 -0.875082 2 H py + 58 0.753822 4 H py 38 0.746027 2 H py + 67 0.567528 5 Li py 125 0.557610 7 Li py + + Vector 150 Occ=0.000000D+00 E= 3.950439D+00 + MO Center= 2.6D-02, 1.2D+00, 3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.811928 1 Li s 102 -3.758901 6 Li s + 7 -1.066343 1 Li px 9 -1.051660 1 Li pz + 95 -0.934286 6 Li px 97 -0.918053 6 Li pz + 45 0.847676 3 H py 152 -0.823608 8 H py + 48 -0.768186 3 H py 155 0.735686 8 H py + + Vector 151 Occ=0.000000D+00 E= 3.965288D+00 + MO Center= 3.6D-03, -8.7D-01, -6.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.114763 2 H s 52 1.119996 4 H s + 102 0.944063 6 Li s 56 -0.664090 4 H pz + 34 -0.652483 2 H px 6 -0.640734 1 Li s + 95 0.636421 6 Li px 97 0.623867 6 Li pz + 59 0.594826 4 H pz 36 0.590577 2 H pz + + Vector 152 Occ=0.000000D+00 E= 4.335618D+00 + MO Center= 7.7D-02, 9.1D-01, -5.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.261133 5 Li s 123 -3.125397 7 Li s + 60 -1.169256 5 Li s 118 1.119232 7 Li s + 61 0.931144 5 Li s 119 -0.890563 7 Li s + 83 -0.851161 5 Li dxx 86 -0.850628 5 Li dyy + 88 -0.851939 5 Li dzz 141 0.820219 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.338104D+00 + MO Center= -6.0D-02, 8.8D-01, 8.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.170471 7 Li s 65 3.031700 5 Li s + 118 -1.176534 7 Li s 60 -1.126536 5 Li s + 119 0.959444 7 Li s 61 0.919496 5 Li s + 144 -0.801344 7 Li dyy 86 -0.764971 5 Li dyy + 138 -0.739881 7 Li dyy 135 -0.725656 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.345071D+00 + MO Center= -2.6D-02, -1.3D+00, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.142470 1 Li s 94 -3.125348 6 Li s + 1 -1.148325 1 Li s 89 1.144523 6 Li s + 2 0.944171 1 Li s 90 -0.941552 6 Li s + 27 -0.712310 1 Li dyy 115 0.704167 6 Li dyy + 18 -0.691803 1 Li dxx 21 -0.692086 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.411991D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.127715 6 Li s 6 3.107681 1 Li s + 1 -1.126117 1 Li s 89 -1.130978 6 Li s + 2 0.907444 1 Li s 90 0.910857 6 Li s + 112 -0.811169 6 Li dxx 117 -0.811416 6 Li dzz + 24 -0.806587 1 Li dxx 29 -0.806389 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.637001D+00 + MO Center= 4.8D-02, 1.8D+00, 5.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.281272 3 H s 149 -1.284340 8 H s + 41 1.083118 3 H s 148 -1.088295 8 H s + 47 0.926315 3 H px 154 0.929823 8 H px + 49 0.911985 3 H pz 156 0.916203 8 H pz + 43 -0.884152 3 H s 150 0.861499 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.788878D+00 + Vector 1 Occ=1.000000D+00 E=-1.788875D+00 MO Center= 1.6D+00, 9.1D-01, -1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587114 5 Li s 61 0.434717 5 Li s + 60 0.587114 5 Li s 61 0.434718 5 Li s + 65 0.093207 5 Li s 83 -0.040484 5 Li dxx + 88 -0.040502 5 Li dzz 86 -0.040036 5 Li dyy + 131 0.026426 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.788770D+00 + Vector 2 Occ=1.000000D+00 E=-1.788768D+00 MO Center= -1.6D+00, 8.9D-01, 1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587107 7 Li s 119 0.434749 7 Li s + 118 0.587107 7 Li s 119 0.434750 7 Li s + 123 0.093153 7 Li s 141 -0.040243 7 Li dxx + 146 -0.040409 7 Li dzz 144 -0.039968 7 Li dyy + 73 0.027945 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761857D+00 + Vector 3 Occ=1.000000D+00 E=-1.761856D+00 MO Center= -8.7D-01, -1.3D+00, -8.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.551788 1 Li s 2 0.407442 1 Li s - 89 0.201044 6 Li s + 1 0.551748 1 Li s 2 0.407413 1 Li s + 89 0.201153 6 Li s 90 0.149405 6 Li s + 6 0.093701 1 Li s 24 -0.041783 1 Li dxx + 29 -0.041759 1 Li dzz 27 -0.041189 1 Li dyy + 94 0.034612 6 Li s 10 0.027419 1 Li s Vector 4 Occ=1.000000D+00 E=-1.761637D+00 MO Center= 8.2D-01, -1.3D+00, 8.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.551923 6 Li s 90 0.406764 6 Li s - 1 -0.201424 1 Li s + 89 0.551883 6 Li s 90 0.406735 6 Li s + 1 -0.201533 1 Li s 2 -0.147655 1 Li s + 94 0.093640 6 Li s 112 -0.044520 6 Li dxx + 117 -0.044387 6 Li dzz 115 -0.041960 6 Li dyy + 6 -0.033656 1 Li s 98 0.032900 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.221541D-01 + Vector 5 Occ=1.000000D+00 E=-4.221502D-01 MO Center= 4.6D-02, 1.7D+00, 5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241371 3 H s 148 0.240599 8 H s - 42 0.187014 3 H s 149 0.186711 8 H s + 41 0.241371 3 H s 148 0.240600 8 H s + 42 0.187011 3 H s 149 0.186709 8 H s 40 0.172434 3 H s 147 0.172406 8 H s + 69 0.111114 5 Li s 127 0.111139 7 Li s + 65 0.105768 5 Li s 123 0.105737 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.842804D-01 + Vector 6 Occ=1.000000D+00 E=-2.842817D-01 MO Center= -1.8D-02, -9.3D-01, -2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252513 2 H s 52 0.253061 4 H s - 6 0.176014 1 Li s 31 0.175678 2 H s - 51 0.175981 4 H s 94 0.175542 6 Li s + 32 0.252514 2 H s 52 0.253063 4 H s + 6 0.176012 1 Li s 31 0.175678 2 H s + 51 0.175982 4 H s 94 0.175540 6 Li s + 30 0.116127 2 H s 50 0.116307 4 H s + 65 0.103769 5 Li s 123 0.103735 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.536048D-01 + Vector 7 Occ=1.000000D+00 E=-2.536041D-01 MO Center= -2.0D-02, -9.2D-01, -2.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304170 2 H s 52 -0.304013 4 H s - 31 0.197094 2 H s 51 -0.196857 4 H s - 65 -0.158752 5 Li s 123 0.158990 7 Li s + 32 0.304178 2 H s 52 -0.304021 4 H s + 31 0.197095 2 H s 51 -0.196858 4 H s + 65 -0.158751 5 Li s 123 0.158989 7 Li s + 30 0.127451 2 H s 50 -0.127282 4 H s + 61 0.058090 5 Li s 119 -0.058225 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.583571D-01 + Vector 8 Occ=0.000000D+00 E=-1.583558D-01 MO Center= 3.2D-01, 1.7D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.456288 5 Li s 127 0.384597 7 Li s - 65 0.278267 5 Li s 123 0.234233 7 Li s + 69 0.456247 5 Li s 127 0.384530 7 Li s + 65 0.278296 5 Li s 123 0.234235 7 Li s + 67 0.148314 5 Li py 66 0.120243 5 Li px + 68 -0.119403 5 Li pz 125 0.119621 7 Li py + 126 0.106643 7 Li pz 124 -0.103163 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.578379D-01 + Vector 9 Occ=0.000000D+00 E=-1.578370D-01 MO Center= -2.8D-01, 1.8D+00, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.523408 7 Li s 69 -0.461060 5 Li s - 123 0.316808 7 Li s 65 -0.279781 5 Li s - 125 0.196244 7 Li py 67 -0.177822 5 Li py + 127 0.523306 7 Li s 69 -0.460931 5 Li s + 123 0.316833 7 Li s 65 -0.279783 5 Li s + 125 0.196224 7 Li py 67 -0.177798 5 Li py + 131 0.120554 7 Li s 126 0.117848 7 Li pz + 73 -0.114075 5 Li s 124 -0.108998 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.471795D-01 + Vector 10 Occ=0.000000D+00 E=-1.471782D-01 MO Center= 2.6D-02, -4.5D-01, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.470584 3 H s 150 -0.471356 8 H s - 6 0.270190 1 Li s 94 -0.269711 6 Li s - 10 0.239203 1 Li s 98 -0.237809 6 Li s + 43 0.470528 3 H s 150 -0.471295 8 H s + 6 0.270222 1 Li s 94 -0.269748 6 Li s + 10 0.238599 1 Li s 98 -0.237171 6 Li s + 26 0.111706 1 Li dxz 114 -0.110420 6 Li dxz + 11 -0.096567 1 Li px 99 -0.096298 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.347820D-01 + Vector 11 Occ=0.000000D+00 E=-1.347818D-01 MO Center= -6.5D-02, -2.2D+00, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.466122 1 Li s 98 0.462025 6 Li s - 33 -0.443636 2 H s 53 -0.443868 4 H s - 102 0.274119 6 Li s 14 0.261017 1 Li s - 73 -0.215695 5 Li s 131 -0.215697 7 Li s - 6 0.203231 1 Li s 94 0.198406 6 Li s + 10 0.465815 1 Li s 98 0.461617 6 Li s + 33 -0.443683 2 H s 53 -0.443914 4 H s + 102 0.274367 6 Li s 14 0.260611 1 Li s + 73 -0.215848 5 Li s 131 -0.215923 7 Li s + 6 0.203307 1 Li s 94 0.198493 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.132452D-01 + Vector 12 Occ=0.000000D+00 E=-1.132423D-01 MO Center= 2.3D-02, -1.4D-01, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.139788 3 H s 150 -1.142848 8 H s - 98 1.009834 6 Li s 10 -0.993856 1 Li s - 14 -0.825632 1 Li s 102 0.815151 6 Li s - 70 -0.192305 5 Li px 130 -0.188745 7 Li pz - 128 -0.183545 7 Li px 72 -0.181181 5 Li pz + 43 1.139577 3 H s 150 -1.142676 8 H s + 98 1.010215 6 Li s 10 -0.994387 1 Li s + 14 -0.822409 1 Li s 102 0.812665 6 Li s + 70 -0.192532 5 Li px 130 -0.188966 7 Li pz + 128 -0.183725 7 Li px 72 -0.181356 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.037120D-01 - MO Center= -1.7D-03, 3.8D-01, 1.9D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.037072D-01 + MO Center= -1.8D-03, 3.8D-01, 1.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.359970 7 Li px 72 0.354641 5 Li pz - 70 0.347296 5 Li px 130 -0.342395 7 Li pz - 13 0.163364 1 Li pz 11 -0.161757 1 Li px - 101 -0.161615 6 Li pz 99 0.158794 6 Li px + 128 -0.360254 7 Li px 72 0.354919 5 Li pz + 70 0.347559 5 Li px 130 -0.342654 7 Li pz + 13 0.163533 1 Li pz 11 -0.161915 1 Li px + 101 -0.161785 6 Li pz 99 0.158954 6 Li px + 17 0.090172 1 Li pz 15 -0.088939 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.034544D-01 + Vector 14 Occ=0.000000D+00 E=-1.034459D-01 MO Center= -4.4D-02, -1.5D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.454243 1 Li py 100 0.442155 6 Li py - 43 -0.275356 3 H s 98 0.266305 6 Li s - 150 -0.261331 8 H s 10 0.192855 1 Li s - 69 0.165799 5 Li s 99 0.165336 6 Li px - 101 0.165364 6 Li pz 127 0.165032 7 Li s + 12 0.455032 1 Li py 100 0.442968 6 Li py + 43 -0.275213 3 H s 98 0.267242 6 Li s + 150 -0.261172 8 H s 10 0.193787 1 Li s + 99 0.165781 6 Li px 101 0.165796 6 Li pz + 69 0.164842 5 Li s 11 -0.163403 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.706575D-02 + Vector 15 Occ=0.000000D+00 E=-9.704209D-02 MO Center= 5.9D-02, 1.8D+00, 3.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.748538 7 Li s 14 0.741626 1 Li s - 73 -0.743364 5 Li s 102 0.744063 6 Li s - 53 -0.630353 4 H s 33 -0.624754 2 H s - 71 -0.524381 5 Li py 129 -0.523919 7 Li py - 72 -0.345696 5 Li pz 128 -0.335315 7 Li px + 131 -0.759565 7 Li s 14 0.753149 1 Li s + 73 -0.754104 5 Li s 102 0.755574 6 Li s + 53 -0.633723 4 H s 33 -0.628089 2 H s + 71 -0.527280 5 Li py 129 -0.526812 7 Li py + 72 -0.347308 5 Li pz 128 -0.336869 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.301851D-02 + Vector 16 Occ=0.000000D+00 E=-9.299861D-02 MO Center= -1.8D-02, -6.6D-01, 1.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.762268 5 Li s 131 -0.752999 7 Li s - 33 0.712356 2 H s 53 -0.706728 4 H s - 129 0.442979 7 Li py 69 -0.436178 5 Li s - 71 -0.434815 5 Li py 127 0.436024 7 Li s - 72 -0.384730 5 Li pz 128 0.379614 7 Li px + 73 0.782425 5 Li s 131 -0.772883 7 Li s + 33 0.715252 2 H s 53 -0.709550 4 H s + 129 0.444385 7 Li py 69 -0.437752 5 Li s + 71 -0.436156 5 Li py 127 0.437602 7 Li s + 72 -0.385963 5 Li pz 128 0.380856 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.209836D-02 - MO Center= 6.0D-02, 5.4D-01, 5.4D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.196943D-02 + MO Center= 5.9D-02, 5.3D-01, 5.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.602338 5 Li s 131 3.602040 7 Li s - 14 -2.877887 1 Li s 102 -2.736035 6 Li s - 98 -1.309016 6 Li s 10 -1.275760 1 Li s - 75 -0.698747 5 Li py 133 -0.695516 7 Li py - 71 -0.583503 5 Li py 129 -0.584414 7 Li py + 73 3.526827 5 Li s 131 3.525633 7 Li s + 14 -2.807365 1 Li s 102 -2.660017 6 Li s + 98 -1.318514 6 Li s 10 -1.284041 1 Li s + 75 -0.692894 5 Li py 133 -0.689632 7 Li py + 71 -0.581430 5 Li py 129 -0.582566 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.022274D-02 + Vector 18 Occ=0.000000D+00 E=-7.019090D-02 MO Center= -4.6D-02, -1.0D+00, -4.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.662815 1 Li pz 11 0.652982 1 Li px - 101 -0.643565 6 Li pz 99 0.634092 6 Li px - 33 0.536827 2 H s 53 -0.536410 4 H s - 72 0.521441 5 Li pz 128 -0.510902 7 Li px - 130 0.494646 7 Li pz 70 -0.485179 5 Li px + 13 -0.666217 1 Li pz 11 0.656347 1 Li px + 101 -0.646757 6 Li pz 99 0.637262 6 Li px + 33 0.542809 2 H s 53 -0.542376 4 H s + 72 0.521972 5 Li pz 128 -0.511611 7 Li px + 130 0.495130 7 Li pz 70 -0.485587 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.692463D-02 - MO Center= -5.1D-02, 5.1D-01, -4.8D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.681137D-02 + MO Center= -5.3D-02, 5.0D-01, -4.9D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.200155 1 Li s 102 -2.145250 6 Li s - 150 1.885491 8 H s 43 -1.846935 3 H s - 10 -1.183302 1 Li s 98 1.180742 6 Li s - 128 -0.584258 7 Li px 70 -0.575387 5 Li px - 72 -0.573795 5 Li pz 130 -0.563761 7 Li pz + 14 2.366103 1 Li s 102 -2.312239 6 Li s + 150 1.904285 8 H s 43 -1.866146 3 H s + 10 -1.201920 1 Li s 98 1.200098 6 Li s + 128 -0.593220 7 Li px 70 -0.584601 5 Li px + 72 -0.582786 5 Li pz 130 -0.572873 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.122489D-02 - MO Center= 1.5D-02, -1.1D+00, 8.9D-03, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.118966D-02 + MO Center= 1.4D-02, -1.1D+00, 9.1D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.082833 6 Li pz 105 1.086779 6 Li pz - 13 -1.066889 1 Li pz 103 -1.070588 6 Li px - 17 -1.061483 1 Li pz 99 -1.066662 6 Li px - 11 1.048766 1 Li px 15 1.043331 1 Li px - 70 0.703165 5 Li px 128 -0.701252 7 Li px + 101 1.086594 6 Li pz 13 -1.070146 1 Li pz + 99 -1.070477 6 Li px 105 1.071939 6 Li pz + 11 1.051966 1 Li px 103 -1.055484 6 Li px + 17 -1.048051 1 Li pz 15 1.030432 1 Li px + 70 0.704966 5 Li px 128 -0.702720 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.822908D-02 - MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-5.810651D-02 + MO Center= -2.0D-01, -1.2D+00, -2.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.230725 1 Li s 102 -2.602975 6 Li s - 150 -1.443487 8 H s 12 -1.162445 1 Li py - 100 1.115407 6 Li py 104 1.052896 6 Li py - 15 1.022168 1 Li px 17 0.997886 1 Li pz - 43 0.984387 3 H s 16 -0.941692 1 Li py + 14 3.813355 1 Li s 102 -2.929031 6 Li s + 150 -1.475364 8 H s 12 -1.216588 1 Li py + 43 1.196895 3 H s 100 1.159868 6 Li py + 104 1.017774 6 Li py 16 -0.984656 1 Li py + 15 0.959470 1 Li px 17 0.936019 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.811623D-02 - MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 4.7D+01 + Vector 22 Occ=0.000000D+00 E=-5.790914D-02 + MO Center= 1.7D-01, -1.0D+00, 1.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.010546 6 Li s 73 -2.693512 5 Li s - 131 -2.691248 7 Li s 14 1.613985 1 Li s - 43 -1.160683 3 H s 69 1.105577 5 Li s - 127 1.103183 7 Li s 33 -0.799165 2 H s - 53 -0.802047 4 H s 103 -0.713818 6 Li px + 102 3.710123 6 Li s 73 -2.891522 5 Li s + 131 -2.891035 7 Li s 14 2.315982 1 Li s + 69 1.186145 5 Li s 127 1.183318 7 Li s + 43 -1.045766 3 H s 33 -0.852118 2 H s + 53 -0.855488 4 H s 72 0.678568 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.635954D-02 - MO Center= 4.8D-02, 3.6D+00, 7.1D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.612908D-02 + MO Center= 4.9D-02, 3.5D+00, 7.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.515533 7 Li s 73 1.471011 5 Li s - 69 -0.498460 5 Li s 127 0.500686 7 Li s - 71 0.464681 5 Li py 129 -0.460985 7 Li py - 75 0.445880 5 Li py 133 -0.438060 7 Li py - 33 -0.378924 2 H s 53 0.370164 4 H s + 131 -1.674272 7 Li s 73 1.627053 5 Li s + 69 -0.520763 5 Li s 127 0.523183 7 Li s + 71 0.479377 5 Li py 129 -0.475578 7 Li py + 75 0.409871 5 Li py 133 -0.401797 7 Li py + 33 -0.392313 2 H s 53 0.383029 4 H s - Vector 24 Occ=0.000000D+00 E=-5.263170D-02 - MO Center= 1.7D-01, -3.8D-01, 1.8D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.238093D-02 + MO Center= 1.6D-01, -3.6D-01, 1.7D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.133944 1 Li s 102 9.097851 6 Li s - 73 -8.728671 5 Li s 131 -8.704218 7 Li s - 10 2.191560 1 Li s 98 2.071291 6 Li s - 75 1.911512 5 Li py 133 1.896989 7 Li py - 134 1.408488 7 Li pz 74 1.379049 5 Li px + 102 9.165736 6 Li s 14 9.112198 1 Li s + 73 -8.747575 5 Li s 131 -8.726495 7 Li s + 10 2.224577 1 Li s 98 2.092575 6 Li s + 75 1.899330 5 Li py 133 1.885294 7 Li py + 134 1.411903 7 Li pz 74 1.382136 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.062984D-02 - MO Center= -2.4D-01, -1.3D-01, -2.4D-01, r^2= 3.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.051081D-02 + MO Center= -2.4D-01, -1.2D-01, -2.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.052142 8 H s 43 4.939753 3 H s - 102 -3.035934 6 Li s 14 2.830940 1 Li s - 10 -1.007937 1 Li s 98 0.982894 6 Li s - 128 0.604332 7 Li px 70 0.593271 5 Li px - 72 0.593746 5 Li pz 130 0.583838 7 Li pz + 150 -5.044708 8 H s 43 4.935376 3 H s + 102 -3.357215 6 Li s 14 3.121889 1 Li s + 10 -1.073627 1 Li s 98 1.038606 6 Li s + 128 0.602484 7 Li px 70 0.590758 5 Li px + 72 0.591871 5 Li pz 130 0.581159 7 Li pz - Vector 26 Occ=0.000000D+00 E=-4.577154D-02 - MO Center= -5.3D-02, 2.9D-01, -4.9D-02, r^2= 6.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.522572D-02 + MO Center= -2.8D-02, -2.5D-01, -2.4D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.293848 6 Li s 14 4.266177 1 Li s - 73 -4.144781 5 Li s 131 -4.121654 7 Li s - 16 1.583605 1 Li py 104 1.583178 6 Li py - 33 -0.702735 2 H s 53 -0.697822 4 H s - 98 0.421706 6 Li s 10 0.411427 1 Li s + 14 8.865903 1 Li s 102 8.803974 6 Li s + 73 -8.632230 5 Li s 131 -8.594020 7 Li s + 104 2.526849 6 Li py 16 2.496993 1 Li py + 33 -1.934475 2 H s 53 -1.927502 4 H s + 98 1.742554 6 Li s 10 1.691292 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.525803D-02 - MO Center= 1.3D-01, -2.1D+00, 1.2D-01, r^2= 4.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.510413D-02 + MO Center= 7.5D-02, -1.6D+00, 6.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.703823 1 Li s 102 12.400689 6 Li s - 73 -12.336228 5 Li s 131 -12.320419 7 Li s - 98 3.229709 6 Li s 10 3.143586 1 Li s - 33 -3.117079 2 H s 53 -3.114570 4 H s - 104 2.771161 6 Li py 16 2.685180 1 Li py + 14 9.626425 1 Li s 73 -9.283883 5 Li s + 131 -9.271293 7 Li s 102 9.205261 6 Li s + 98 2.782996 6 Li s 10 2.678659 1 Li s + 33 -2.549416 2 H s 53 -2.548542 4 H s + 104 1.821128 6 Li py 75 1.796519 5 Li py - Vector 28 Occ=0.000000D+00 E=-4.512490D-02 - MO Center= -3.0D-02, 4.1D-01, -2.8D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.484922D-02 + MO Center= -3.1D-02, 3.9D-01, -3.0D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.769435 5 Li pz 134 -0.763024 7 Li pz - 132 -0.757864 7 Li px 74 0.748774 5 Li px - 103 0.405167 6 Li px 105 -0.385894 6 Li pz - 15 -0.376375 1 Li px 17 0.354339 1 Li pz - 13 -0.190341 1 Li pz 101 0.175975 6 Li pz + 76 0.757991 5 Li pz 132 -0.752380 7 Li px + 134 -0.750532 7 Li pz 74 0.743730 5 Li px + 103 0.406387 6 Li px 105 -0.395241 6 Li pz + 15 -0.379760 1 Li px 17 0.364679 1 Li pz + 13 -0.184321 1 Li pz 101 0.169199 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.265878D-02 - MO Center= -3.9D-02, -2.6D-01, -4.1D-02, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.230233D-02 + MO Center= -6.0D-03, -2.9D-01, -7.0D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.620437 6 Li s 14 3.354593 1 Li s - 150 2.718215 8 H s 43 -2.606993 3 H s - 98 -1.297047 6 Li s 10 1.193300 1 Li s - 76 0.929805 5 Li pz 134 0.912080 7 Li pz - 132 0.897717 7 Li px 74 0.881653 5 Li px + 102 -3.461079 6 Li s 14 3.374154 1 Li s + 150 2.697939 8 H s 43 -2.598300 3 H s + 98 -1.317341 6 Li s 10 1.266339 1 Li s + 134 0.946868 7 Li pz 76 0.940988 5 Li pz + 100 -0.842194 6 Li py 74 0.836897 5 Li px - Vector 30 Occ=0.000000D+00 E=-4.244843D-02 - MO Center= -2.6D-02, -1.2D+00, -4.0D-02, r^2= 4.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.226988D-02 + MO Center= -2.5D-02, -1.1D+00, -3.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.777425 7 Li s 73 18.641982 5 Li s - 69 4.450593 5 Li s 127 -4.460460 7 Li s - 53 -2.768274 4 H s 33 2.753574 2 H s - 134 2.752688 7 Li pz 74 -2.699661 5 Li px - 76 2.650123 5 Li pz 132 -2.652715 7 Li px + 131 -18.527179 7 Li s 73 18.398241 5 Li s + 69 4.580283 5 Li s 127 -4.589853 7 Li s + 53 -2.769740 4 H s 33 2.752767 2 H s + 134 2.653805 7 Li pz 74 -2.628743 5 Li px + 132 -2.577778 7 Li px 76 2.547874 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.982405D-02 - MO Center= 7.0D-02, 1.2D+00, 2.2D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.893701D-02 + MO Center= 9.9D-02, 1.2D+00, -1.3D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.575283 1 Li s 73 -10.313143 5 Li s - 131 -10.226357 7 Li s 102 10.126730 6 Li s - 75 2.509844 5 Li py 133 2.471972 7 Li py - 104 1.797399 6 Li py 16 1.765352 1 Li py - 134 0.881882 7 Li pz 74 0.861965 5 Li px + 14 10.668840 1 Li s 73 -10.383559 5 Li s + 131 -10.337499 7 Li s 102 10.219373 6 Li s + 75 2.529852 5 Li py 133 2.481293 7 Li py + 104 1.813463 6 Li py 16 1.789249 1 Li py + 134 0.911887 7 Li pz 74 0.877669 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.898485D-02 - MO Center= -1.9D-02, -5.4D-01, 4.0D-02, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.834705D-02 + MO Center= -5.1D-02, -6.7D-01, 6.9D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.797378 5 Li s 127 -1.797552 7 Li s - 133 1.727253 7 Li py 75 -1.691050 5 Li py - 76 -1.090433 5 Li pz 132 1.055893 7 Li px - 74 1.025004 5 Li px 134 -1.024712 7 Li pz - 13 0.700607 1 Li pz 101 0.702526 6 Li pz + 73 1.705967 5 Li s 133 -1.549760 7 Li py + 69 -1.537508 5 Li s 127 1.536337 7 Li s + 131 -1.511434 7 Li s 75 1.490306 5 Li py + 76 1.208841 5 Li pz 132 -1.166986 7 Li px + 74 -1.147903 5 Li px 134 1.142749 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.834872D-02 - MO Center= 1.0D-02, -9.0D-02, 1.1D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.792702D-02 + MO Center= 3.0D-03, -8.0D-02, 2.3D-03, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.576654 6 Li s 14 55.607552 1 Li s - 15 7.942505 1 Li px 103 7.899613 6 Li px - 17 7.848199 1 Li pz 105 7.744245 6 Li pz - 104 -5.286423 6 Li py 16 4.594722 1 Li py - 132 2.730213 7 Li px 76 2.689777 5 Li pz + 102 -56.788002 6 Li s 14 55.907868 1 Li s + 15 7.947780 1 Li px 17 7.853073 1 Li pz + 103 7.888674 6 Li px 105 7.737790 6 Li pz + 104 -5.371730 6 Li py 16 4.700557 1 Li py + 132 2.771200 7 Li px 76 2.731675 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.448719D-02 - MO Center= -1.7D-02, -1.5D+00, -3.1D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.392732D-02 + MO Center= -5.5D-02, -1.5D+00, -6.8D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.900103 7 Li s 73 8.796879 5 Li s - 133 3.770327 7 Li py 75 -3.749115 5 Li py - 105 2.977044 6 Li pz 17 2.958324 1 Li pz - 103 -2.927585 6 Li px 15 -2.886961 1 Li px - 69 -2.662838 5 Li s 127 2.666450 7 Li s + 131 -8.257347 7 Li s 73 8.165285 5 Li s + 133 3.673718 7 Li py 75 -3.652790 5 Li py + 17 2.990561 1 Li pz 15 -2.933177 1 Li px + 105 2.831082 6 Li pz 103 -2.795781 6 Li px + 69 -2.582608 5 Li s 127 2.584879 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.338601D-02 - MO Center= -8.9D-03, -1.4D+00, -4.7D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.293538D-02 + MO Center= 2.7D-02, -3.5D-01, 1.6D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.920014 1 Li s 102 -19.661456 6 Li s - 103 5.510739 6 Li px 17 5.323520 1 Li pz - 15 5.082996 1 Li px 105 5.093631 6 Li pz - 16 -3.942964 1 Li py 104 3.658252 6 Li py - 76 -1.892088 5 Li pz 74 -1.882570 5 Li px + 103 -4.432955 6 Li px 17 -4.377070 1 Li pz + 105 4.362289 6 Li pz 15 4.167451 1 Li px + 74 3.093246 5 Li px 76 3.047231 5 Li pz + 132 -3.054183 7 Li px 134 -3.007315 7 Li pz + 101 -0.781484 6 Li pz 99 0.757782 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.332559D-02 - MO Center= -4.4D-02, -3.6D-01, -1.4D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.265048D-02 + MO Center= -2.8D-02, -1.5D+00, -2.5D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.600832 6 Li pz 15 4.495815 1 Li px - 17 -4.141967 1 Li pz 103 -4.103957 6 Li px - 132 -3.194595 7 Li px 134 -3.047669 7 Li pz - 76 2.999539 5 Li pz 74 2.956640 5 Li px - 14 0.809262 1 Li s 13 0.784237 1 Li pz + 14 21.539270 1 Li s 102 -21.400734 6 Li s + 15 5.533030 1 Li px 105 5.556357 6 Li pz + 103 5.511944 6 Li px 17 5.319709 1 Li pz + 16 -3.803202 1 Li py 104 3.478587 6 Li py + 98 -1.894125 6 Li s 10 1.867689 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.234679D-02 - MO Center= 1.1D-01, 3.3D+00, 2.8D-02, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.189162D-02 + MO Center= 9.5D-02, 3.4D+00, 1.7D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.029813 5 Li s 131 -25.743290 7 Li s - 134 4.995530 7 Li pz 74 -4.948549 5 Li px - 76 4.829509 5 Li pz 132 -4.726538 7 Li px - 75 -4.152392 5 Li py 133 4.050216 7 Li py - 33 -2.383850 2 H s 53 2.356811 4 H s + 73 26.336785 5 Li s 131 -26.044284 7 Li s + 134 4.976390 7 Li pz 74 -4.929501 5 Li px + 76 4.852889 5 Li pz 132 -4.750038 7 Li px + 75 -4.263004 5 Li py 133 4.159987 7 Li py + 33 -2.394649 2 H s 53 2.366791 4 H s - Vector 38 Occ=0.000000D+00 E=-2.121425D-02 - MO Center= -8.8D-02, -1.9D-01, -2.7D-03, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.079503D-02 + MO Center= -8.6D-02, -1.7D-01, 3.9D-05, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.151205 1 Li s 131 -23.412963 7 Li s - 73 -23.079186 5 Li s 102 22.473840 6 Li s - 16 4.992945 1 Li py 104 4.927856 6 Li py - 75 3.823194 5 Li py 133 3.827266 7 Li py - 134 3.744261 7 Li pz 98 -3.671344 6 Li s + 14 24.293395 1 Li s 131 -23.573670 7 Li s + 73 -23.222398 5 Li s 102 22.643881 6 Li s + 16 5.006344 1 Li py 104 4.982762 6 Li py + 75 3.840961 5 Li py 133 3.849921 7 Li py + 134 3.751756 7 Li pz 98 -3.637372 6 Li s - Vector 39 Occ=0.000000D+00 E=-1.803995D-02 - MO Center= -1.8D-02, 2.1D-01, -1.8D-03, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.757889D-02 + MO Center= -9.6D-03, 2.0D-01, 5.5D-03, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.749867 5 Li s 14 7.690621 1 Li s - 131 -7.671155 7 Li s 102 7.385657 6 Li s - 69 -3.866038 5 Li s 127 -3.876891 7 Li s - 104 2.060387 6 Li py 33 1.996976 2 H s - 16 1.986882 1 Li py 53 1.986727 4 H s + 73 -7.632255 5 Li s 131 -7.555539 7 Li s + 14 7.474372 1 Li s 102 7.366591 6 Li s + 69 -3.854084 5 Li s 127 -3.864664 7 Li s + 104 2.047283 6 Li py 16 1.973734 1 Li py + 33 1.982106 2 H s 53 1.971692 4 H s - Vector 40 Occ=0.000000D+00 E=-1.262184D-02 - MO Center= 1.2D-02, -3.3D-01, 1.0D-02, r^2= 4.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.234535D-02 + MO Center= 1.2D-02, -2.9D-01, 1.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.089269 1 Li s 102 -46.843878 6 Li s - 10 12.250837 1 Li s 98 -12.123073 6 Li s - 15 6.307660 1 Li px 17 6.229204 1 Li pz - 103 6.161430 6 Li px 105 6.039028 6 Li pz - 104 -4.955672 6 Li py 16 4.547034 1 Li py + 14 45.927232 1 Li s 102 -45.754789 6 Li s + 10 12.210727 1 Li s 98 -12.079375 6 Li s + 15 6.097402 1 Li px 17 6.022499 1 Li pz + 103 5.959121 6 Li px 105 5.839216 6 Li pz + 104 -4.970214 6 Li py 16 4.560586 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.275842D-03 - MO Center= -2.4D-02, -1.4D+00, -3.3D-02, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-6.901886D-03 + MO Center= -2.4D-02, -1.5D+00, -3.4D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.793127 6 Li s 73 -15.964206 5 Li s - 131 -15.982399 7 Li s 14 15.493408 1 Li s - 69 -4.636577 5 Li s 127 -4.639851 7 Li s - 75 3.184814 5 Li py 133 3.162704 7 Li py - 98 2.968936 6 Li s 100 2.605238 6 Li py + 102 16.585752 6 Li s 73 -15.824536 5 Li s + 131 -15.842759 7 Li s 14 15.419579 1 Li s + 69 -4.688679 5 Li s 127 -4.691960 7 Li s + 75 3.159350 5 Li py 133 3.137147 7 Li py + 98 3.014888 6 Li s 100 2.617658 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.213222D-03 - MO Center= -1.5D-04, 3.3D-01, -3.8D-03, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-9.145854D-04 + MO Center= 2.1D-03, 3.4D-01, -1.4D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.586712 6 Li s 10 2.485124 1 Li s - 33 -2.193843 2 H s 53 -2.190845 4 H s - 15 -1.079073 1 Li px 17 -1.066343 1 Li pz - 103 1.037612 6 Li px 105 1.019319 6 Li pz - 43 1.006586 3 H s 99 -0.989457 6 Li px + 98 2.582250 6 Li s 10 2.492690 1 Li s + 33 -2.243885 2 H s 53 -2.240686 4 H s + 15 -1.079844 1 Li px 17 -1.067015 1 Li pz + 103 1.055519 6 Li px 105 1.036479 6 Li pz + 43 1.007320 3 H s 99 -0.972092 6 Li px - Vector 43 Occ=0.000000D+00 E= 4.864996D-03 - MO Center= 4.1D-02, -2.9D-01, 3.8D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.067147D-03 + MO Center= 4.0D-02, -2.9D-01, 3.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.991208 7 Li s 73 0.985006 5 Li s - 17 0.862659 1 Li pz 15 -0.854759 1 Li px - 101 0.812003 6 Li pz 99 -0.799285 6 Li px - 128 0.781504 7 Li px 72 -0.774678 5 Li pz - 105 -0.777174 6 Li pz 103 0.757252 6 Li px + 131 -0.964791 7 Li s 73 0.958767 5 Li s + 17 0.865623 1 Li pz 15 -0.857574 1 Li px + 101 0.812472 6 Li pz 99 -0.799284 6 Li px + 105 -0.784538 6 Li pz 128 0.777878 7 Li px + 72 -0.771268 5 Li pz 103 0.765119 6 Li px - Vector 44 Occ=0.000000D+00 E= 7.050901D-03 - MO Center= -7.2D-02, 6.5D-01, -6.4D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 7.305197D-03 + MO Center= -7.0D-02, 6.3D-01, -6.3D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.625977 5 Li s 131 -17.629533 7 Li s - 33 -3.908792 2 H s 53 3.908313 4 H s - 134 3.250226 7 Li pz 74 -3.195623 5 Li px - 76 3.159970 5 Li pz 132 -3.116243 7 Li px - 69 -2.419070 5 Li s 127 2.430224 7 Li s + 73 17.733514 5 Li s 131 -17.736303 7 Li s + 33 -3.960874 2 H s 53 3.958369 4 H s + 134 3.262145 7 Li pz 74 -3.207657 5 Li px + 76 3.172730 5 Li pz 132 -3.129429 7 Li px + 127 2.369240 7 Li s 69 -2.353740 5 Li s - Vector 45 Occ=0.000000D+00 E= 8.290532D-03 - MO Center= -1.2D-01, -1.4D-02, -1.1D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 8.512575D-03 + MO Center= -1.2D-01, 8.7D-03, -1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.544546 5 Li s 127 6.533319 7 Li s - 14 -4.919965 1 Li s 33 -3.671502 2 H s - 53 -3.665196 4 H s 102 -3.184477 6 Li s - 73 2.989989 5 Li s 131 2.954640 7 Li s - 71 -2.285619 5 Li py 129 -2.278186 7 Li py + 69 6.525265 5 Li s 127 6.512429 7 Li s + 14 -4.788321 1 Li s 33 -3.637909 2 H s + 53 -3.635375 4 H s 102 -3.093817 6 Li s + 73 2.880042 5 Li s 131 2.862501 7 Li s + 71 -2.287441 5 Li py 129 -2.280622 7 Li py - Vector 46 Occ=0.000000D+00 E= 9.322591D-03 - MO Center= 9.5D-02, -6.3D-01, 9.0D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 9.520632D-03 + MO Center= 1.0D-01, -6.3D-01, 1.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.095597 6 Li s 14 -7.121726 1 Li s - 98 5.120027 6 Li s 10 -4.808905 1 Li s - 99 -2.508257 6 Li px 101 -2.463348 6 Li pz - 11 -2.266855 1 Li px 13 -2.242670 1 Li pz - 150 1.910725 8 H s 43 -1.765030 3 H s + 102 7.850664 6 Li s 14 -6.937967 1 Li s + 98 5.135602 6 Li s 10 -4.799837 1 Li s + 99 -2.508681 6 Li px 101 -2.463404 6 Li pz + 11 -2.259269 1 Li px 13 -2.235321 1 Li pz + 150 1.913009 8 H s 43 -1.769015 3 H s - Vector 47 Occ=0.000000D+00 E= 1.197399D-02 - MO Center= 3.0D-02, 5.6D-01, 2.7D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.222832D-02 + MO Center= 2.9D-02, 5.7D-01, 2.7D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.141953 7 Li s 73 15.029628 5 Li s - 75 -3.218639 5 Li py 133 3.216515 7 Li py - 53 2.464405 4 H s 33 -2.432352 2 H s - 17 2.190729 1 Li pz 15 -2.140778 1 Li px - 130 2.119062 7 Li pz 105 2.105672 6 Li pz + 131 -14.769083 7 Li s 73 14.658991 5 Li s + 75 -3.209177 5 Li py 133 3.207752 7 Li py + 53 2.400075 4 H s 33 -2.369375 2 H s + 17 2.173346 1 Li pz 15 -2.123925 1 Li px + 130 2.121093 7 Li pz 72 2.087789 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.728258D-02 - MO Center= 1.5D-03, 3.7D-01, -8.7D-03, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.763356D-02 + MO Center= 2.2D-03, 3.7D-01, -7.9D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.117610 1 Li s 102 14.556115 6 Li s - 73 -14.116928 5 Li s 131 -14.136717 7 Li s - 69 -4.412694 5 Li s 127 -4.402649 7 Li s - 43 4.002284 3 H s 150 3.670831 8 H s - 104 2.916108 6 Li py 16 2.883804 1 Li py + 14 15.219721 1 Li s 102 14.662415 6 Li s + 73 -14.218535 5 Li s 131 -14.244772 7 Li s + 69 -4.449038 5 Li s 127 -4.438548 7 Li s + 43 4.020283 3 H s 150 3.691077 8 H s + 104 2.932835 6 Li py 16 2.898916 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.350587D-02 - MO Center= -1.0D-02, -3.8D-01, -1.6D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.358304D-02 + MO Center= -1.0D-02, -3.7D-01, -1.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.469955 5 Li s 131 -19.425597 7 Li s - 69 -4.095724 5 Li s 127 4.085787 7 Li s - 53 -3.556482 4 H s 33 3.530334 2 H s - 134 2.991801 7 Li pz 74 -2.935568 5 Li px - 76 2.893826 5 Li pz 132 -2.856137 7 Li px + 73 19.656745 5 Li s 131 -19.609835 7 Li s + 69 -4.101647 5 Li s 127 4.092995 7 Li s + 53 -3.531188 4 H s 33 3.505062 2 H s + 134 3.022625 7 Li pz 74 -2.966051 5 Li px + 76 2.924424 5 Li pz 132 -2.886151 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.961440D-02 - MO Center= -9.0D-03, -9.6D-02, 1.2D-03, r^2= 2.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.964799D-02 + MO Center= -8.4D-03, -1.0D-01, 1.6D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.501478 5 Li s 127 6.519028 7 Li s - 98 -5.266088 6 Li s 10 -5.065830 1 Li s - 33 4.085656 2 H s 53 4.078070 4 H s - 43 -3.221608 3 H s 150 -2.922031 8 H s - 102 2.087185 6 Li s 131 -1.909103 7 Li s + 69 6.475066 5 Li s 127 6.492456 7 Li s + 98 -5.249516 6 Li s 10 -5.058108 1 Li s + 33 4.085406 2 H s 53 4.077903 4 H s + 43 -3.198315 3 H s 150 -2.898059 8 H s + 102 2.143182 6 Li s 131 -1.984019 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.454680D-02 - MO Center= 2.4D-03, -1.1D+00, -2.3D-03, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.461128D-02 + MO Center= 1.8D-03, -1.1D+00, -3.0D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.284058 6 Li s 14 52.888426 1 Li s - 10 -9.465058 1 Li s 98 9.458253 6 Li s - 15 7.572173 1 Li px 103 7.518587 6 Li px - 17 7.475522 1 Li pz 105 7.376801 6 Li pz - 104 -4.028940 6 Li py 16 3.459428 1 Li py + 102 -53.349607 6 Li s 14 52.956594 1 Li s + 10 -9.448609 1 Li s 98 9.441526 6 Li s + 15 7.579066 1 Li px 103 7.524818 6 Li px + 17 7.482398 1 Li pz 105 7.383021 6 Li pz + 104 -4.035203 6 Li py 16 3.466422 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.135908D-02 - MO Center= -9.0D-04, -9.7D-01, -6.2D-03, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.142699D-02 + MO Center= -1.7D-04, -9.6D-01, -5.4D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.193804 1 Li s 73 -15.244906 5 Li s - 131 -15.261055 7 Li s 102 15.119441 6 Li s - 69 10.244163 5 Li s 127 10.258520 7 Li s - 10 -8.356820 1 Li s 98 -8.368766 6 Li s - 150 -4.124965 8 H s 43 -3.620164 3 H s + 14 16.256141 1 Li s 73 -15.317499 5 Li s + 131 -15.333757 7 Li s 102 15.202948 6 Li s + 69 10.235787 5 Li s 127 10.250047 7 Li s + 10 -8.351512 1 Li s 98 -8.365223 6 Li s + 150 -4.126957 8 H s 43 -3.614967 3 H s - Vector 53 Occ=0.000000D+00 E= 4.308232D-02 - MO Center= -1.3D-02, 1.3D+00, -2.5D-02, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.311359D-02 + MO Center= -1.4D-02, 1.3D+00, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.799299 3 H s 150 -6.054257 8 H s - 102 -4.494135 6 Li s 14 3.027101 1 Li s - 42 -2.188747 3 H s 149 2.139375 8 H s - 70 1.421097 5 Li px 130 1.395188 7 Li pz - 10 1.346978 1 Li s 103 1.148476 6 Li px + 43 6.804479 3 H s 150 -6.056162 8 H s + 102 -4.484569 6 Li s 14 3.000735 1 Li s + 42 -2.189171 3 H s 149 2.139279 8 H s + 70 1.420482 5 Li px 130 1.394746 7 Li pz + 10 1.337100 1 Li s 103 1.149113 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.562364D-02 - MO Center= 5.1D-02, -3.5D-02, 6.4D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.568932D-02 + MO Center= 4.3D-02, -3.3D-02, 5.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.082180 6 Li pz 103 -2.045757 6 Li px - 17 -1.904498 1 Li pz 15 1.878122 1 Li px - 101 -1.738684 6 Li pz 99 1.700699 6 Li px - 13 1.576017 1 Li pz 11 -1.562017 1 Li px - 132 -1.511201 7 Li px 76 1.483296 5 Li pz + 105 2.085060 6 Li pz 103 -2.049058 6 Li px + 17 -1.923107 1 Li pz 15 1.896217 1 Li px + 101 -1.730796 6 Li pz 99 1.693053 6 Li px + 13 1.587275 1 Li pz 11 -1.573021 1 Li px + 132 -1.518286 7 Li px 76 1.490346 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.617535D-02 - MO Center= -8.3D-02, -6.7D-01, -8.7D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 4.624768D-02 + MO Center= -7.4D-02, -6.7D-01, -7.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.330768 5 Li s 131 5.338840 7 Li s - 69 4.922631 5 Li s 127 -4.896869 7 Li s - 71 -2.226591 5 Li py 129 2.215197 7 Li py - 75 1.793369 5 Li py 133 -1.792473 7 Li py - 13 1.472336 1 Li pz 11 -1.445309 1 Li px + 73 -5.392761 5 Li s 131 5.401292 7 Li s + 69 4.925990 5 Li s 127 -4.900222 7 Li s + 71 -2.231610 5 Li py 129 2.220236 7 Li py + 75 1.815715 5 Li py 133 -1.814865 7 Li py + 13 1.462758 1 Li pz 11 -1.435824 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.355294D-02 - MO Center= -3.7D-02, -1.1D+00, -4.0D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 5.364787D-02 + MO Center= -3.7D-02, -1.1D+00, -4.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.827978 6 Li s 14 3.605197 1 Li s - 12 2.675862 1 Li py 100 -2.634041 6 Li py - 10 2.163873 1 Li s 16 -2.128631 1 Li py - 98 -2.065547 6 Li s 150 2.038788 8 H s - 104 1.981687 6 Li py 43 -1.967596 3 H s + 102 -3.909130 6 Li s 14 3.692012 1 Li s + 12 2.678915 1 Li py 100 -2.636699 6 Li py + 10 2.164787 1 Li s 16 -2.143990 1 Li py + 98 -2.066190 6 Li s 150 2.024180 8 H s + 104 1.996872 6 Li py 43 -1.951821 3 H s - Vector 57 Occ=0.000000D+00 E= 7.174051D-02 + Vector 57 Occ=0.000000D+00 E= 7.180455D-02 MO Center= -1.6D-02, -3.5D-01, -5.7D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.002856 5 Li s 131 -10.891648 7 Li s - 33 -3.743624 2 H s 53 3.619936 4 H s - 127 2.910436 7 Li s 69 -2.894268 5 Li s - 134 2.107074 7 Li pz 74 -2.086924 5 Li px - 76 2.051641 5 Li pz 132 -2.008621 7 Li px + 73 11.020963 5 Li s 131 -10.910830 7 Li s + 33 -3.745608 2 H s 53 3.622835 4 H s + 127 2.907429 7 Li s 69 -2.891760 5 Li s + 134 2.110631 7 Li pz 74 -2.090305 5 Li px + 76 2.054987 5 Li pz 132 -2.012057 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.451666D-02 - MO Center= 2.1D-02, 7.5D-02, 1.2D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.458524D-02 + MO Center= 2.1D-02, 8.1D-02, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.809753 1 Li s 131 -6.499858 7 Li s - 73 -6.269816 5 Li s 102 6.254705 6 Li s - 53 6.158091 4 H s 33 6.073949 2 H s - 98 -3.438421 6 Li s 10 -3.349097 1 Li s - 104 1.394841 6 Li py 16 1.381910 1 Li py + 14 6.827535 1 Li s 131 -6.515265 7 Li s + 73 -6.286601 5 Li s 102 6.268769 6 Li s + 53 6.158388 4 H s 33 6.074760 2 H s + 98 -3.449692 6 Li s 10 -3.357803 1 Li s + 104 1.399266 6 Li py 16 1.386815 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.864827D-02 + Vector 59 Occ=0.000000D+00 E= 7.873280D-02 MO Center= -9.0D-03, -4.9D-01, -8.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.065088 1 Li s 102 -20.044135 6 Li s - 10 10.215356 1 Li s 98 -10.083395 6 Li s - 11 3.425796 1 Li px 13 3.381353 1 Li pz - 99 3.387289 6 Li px 101 3.324028 6 Li pz - 15 2.592648 1 Li px 17 2.560263 1 Li pz + 14 20.084684 1 Li s 102 -20.065344 6 Li s + 10 10.223041 1 Li s 98 -10.090060 6 Li s + 11 3.430089 1 Li px 13 3.385570 1 Li pz + 99 3.391468 6 Li px 101 3.328155 6 Li pz + 15 2.591830 1 Li px 17 2.559541 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.025514D-02 + Vector 60 Occ=0.000000D+00 E= 9.031461D-02 MO Center= -1.2D-02, -4.7D-01, -1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.632643 5 Li s 127 7.649979 7 Li s - 102 -5.119355 6 Li s 14 -4.540708 1 Li s - 73 4.512857 5 Li s 131 4.492887 7 Li s - 98 -3.136686 6 Li s 43 -2.888167 3 H s - 10 -2.731560 1 Li s 33 -2.719668 2 H s + 69 7.637968 5 Li s 127 7.655303 7 Li s + 102 -5.145540 6 Li s 14 -4.562162 1 Li s + 73 4.536080 5 Li s 131 4.515969 7 Li s + 98 -3.136453 6 Li s 43 -2.889624 3 H s + 10 -2.731173 1 Li s 33 -2.722392 2 H s - Vector 61 Occ=0.000000D+00 E= 1.379565D-01 - MO Center= -5.1D-03, -4.6D-01, -8.7D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.379778D-01 + MO Center= -5.0D-03, -4.6D-01, -8.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.945301 7 Li s 73 -1.935302 5 Li s - 102 1.920124 6 Li s 98 1.887075 6 Li s - 14 1.859767 1 Li s 10 1.806468 1 Li s - 100 1.216225 6 Li py 12 1.157015 1 Li py - 6 -1.133639 1 Li s 94 -1.137666 6 Li s + 131 -1.953865 7 Li s 73 -1.944009 5 Li s + 102 1.928617 6 Li s 98 1.887209 6 Li s + 14 1.869178 1 Li s 10 1.806085 1 Li s + 100 1.217372 6 Li py 12 1.158036 1 Li py + 6 -1.134020 1 Li s 94 -1.137995 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.401560D-01 + Vector 62 Occ=0.000000D+00 E= 1.401568D-01 MO Center= 7.5D-03, 4.3D-01, 7.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.805497 5 Li dxy 142 -0.806136 7 Li dxy - 87 0.790327 5 Li dyz 145 -0.794032 7 Li dyz - 88 0.279108 5 Li dzz 141 -0.275074 7 Li dxx - 83 -0.243135 5 Li dxx 146 0.238558 7 Li dzz - 116 0.236676 6 Li dyz 113 -0.232419 6 Li dxy + 84 0.805504 5 Li dxy 142 -0.806133 7 Li dxy + 87 0.790313 5 Li dyz 145 -0.794027 7 Li dyz + 88 0.279110 5 Li dzz 141 -0.275082 7 Li dxx + 83 -0.243146 5 Li dxx 146 0.238563 7 Li dzz + 116 0.236653 6 Li dyz 113 -0.232421 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.570571D-01 - MO Center= -3.9D-03, 3.2D-01, -7.0D-03, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.570575D-01 + MO Center= -4.0D-03, 3.2D-01, -7.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.119118 2 H s 53 -3.132453 4 H s - 73 -1.445640 5 Li s 131 1.450740 7 Li s - 69 0.951053 5 Li s 127 -0.950676 7 Li s - 85 -0.717333 5 Li dxz 143 0.711281 7 Li dxz - 144 -0.623787 7 Li dyy 86 0.619691 5 Li dyy + 33 3.119505 2 H s 53 -3.132837 4 H s + 73 -1.447804 5 Li s 131 1.452942 7 Li s + 69 0.951390 5 Li s 127 -0.951014 7 Li s + 85 -0.717349 5 Li dxz 143 0.711298 7 Li dxz + 144 -0.623784 7 Li dyy 86 0.619686 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.653338D-01 + Vector 64 Occ=0.000000D+00 E= 1.653355D-01 MO Center= -3.7D-02, -1.5D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.528257 5 Li dzz 141 0.529287 7 Li dxx - 28 -0.497095 1 Li dyz 25 0.487755 1 Li dxy - 83 0.487153 5 Li dxx 146 -0.487612 7 Li dzz - 116 0.443803 6 Li dyz 113 -0.437908 6 Li dxy - 9 0.431042 1 Li pz 97 -0.430221 6 Li pz + 88 -0.528233 5 Li dzz 141 0.529262 7 Li dxx + 28 -0.497102 1 Li dyz 25 0.487761 1 Li dxy + 83 0.487143 5 Li dxx 146 -0.487601 7 Li dzz + 116 0.443825 6 Li dyz 113 -0.437934 6 Li dxy + 9 0.431066 1 Li pz 97 -0.430276 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.705602D-01 + Vector 65 Occ=0.000000D+00 E= 1.705590D-01 MO Center= -2.6D-02, -4.1D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.191600 1 Li s 102 -3.170361 6 Li s - 150 -1.759694 8 H s 43 1.664684 3 H s - 149 -1.420259 8 H s 42 1.392379 3 H s - 27 -0.765775 1 Li dyy 115 0.729253 6 Li dyy - 84 0.541993 5 Li dxy 145 0.535575 7 Li dyz + 14 3.193160 1 Li s 102 -3.171678 6 Li s + 150 -1.759601 8 H s 43 1.664584 3 H s + 149 -1.420137 8 H s 42 1.392246 3 H s + 27 -0.765761 1 Li dyy 115 0.729253 6 Li dyy + 84 0.541948 5 Li dxy 145 0.535514 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.758478D-01 + Vector 66 Occ=0.000000D+00 E= 1.758534D-01 MO Center= 3.4D-02, -5.1D-02, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.792679 2 H s 53 -1.788107 4 H s - 69 0.673907 5 Li s 127 -0.676718 7 Li s - 145 0.635695 7 Li dyz 84 -0.616431 5 Li dxy - 87 0.568454 5 Li dyz 142 -0.570188 7 Li dxy - 86 -0.552479 5 Li dyy 144 0.545101 7 Li dyy + 33 1.792678 2 H s 53 -1.788114 4 H s + 69 0.673377 5 Li s 127 -0.676164 7 Li s + 145 0.635780 7 Li dyz 84 -0.616510 5 Li dxy + 87 0.568534 5 Li dyz 142 -0.570259 7 Li dxy + 86 -0.552391 5 Li dyy 144 0.545012 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.951838D-01 + Vector 67 Occ=0.000000D+00 E= 1.951866D-01 MO Center= -1.6D-02, -2.7D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.448245 5 Li s 127 3.453292 7 Li s - 43 -1.777611 3 H s 10 -1.743672 1 Li s - 98 -1.682811 6 Li s 150 -1.576806 8 H s - 114 0.991475 6 Li dxz 26 0.978105 1 Li dxz - 126 -0.765290 7 Li pz 68 0.755087 5 Li pz + 69 3.449679 5 Li s 127 3.454706 7 Li s + 43 -1.777986 3 H s 10 -1.745332 1 Li s + 98 -1.684357 6 Li s 150 -1.577152 8 H s + 114 0.991469 6 Li dxz 26 0.978064 1 Li dxz + 126 -0.765213 7 Li pz 68 0.755010 5 Li pz - Vector 68 Occ=0.000000D+00 E= 2.139011D-01 + Vector 68 Occ=0.000000D+00 E= 2.139196D-01 MO Center= 2.0D-02, 6.0D-01, -2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.831499 5 Li s 127 -2.543162 7 Li s - 53 2.206286 4 H s 33 -2.087010 2 H s - 131 -1.588779 7 Li s 73 1.451234 5 Li s - 85 -1.432981 5 Li dxz 143 1.397039 7 Li dxz - 72 1.320129 5 Li pz 70 -1.297599 5 Li px + 69 2.832154 5 Li s 127 -2.543123 7 Li s + 53 2.207090 4 H s 33 -2.087464 2 H s + 131 -1.588256 7 Li s 73 1.450142 5 Li s + 85 -1.433068 5 Li dxz 143 1.397063 7 Li dxz + 72 1.320752 5 Li pz 70 -1.298185 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.150317D-01 + Vector 69 Occ=0.000000D+00 E= 2.150454D-01 MO Center= 2.2D-02, -7.4D-01, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.478523 6 Li s 10 4.206385 1 Li s - 52 -3.064773 4 H s 32 -3.019955 2 H s - 127 -2.996164 7 Li s 69 -2.739073 5 Li s - 102 -1.490756 6 Li s 73 1.413493 5 Li s - 33 -1.356149 2 H s 100 1.314012 6 Li py + 98 4.479098 6 Li s 10 4.205693 1 Li s + 52 -3.065297 4 H s 32 -3.020377 2 H s + 127 -2.995964 7 Li s 69 -2.738135 5 Li s + 102 -1.494632 6 Li s 73 1.415134 5 Li s + 33 -1.356509 2 H s 100 1.314107 6 Li py - Vector 70 Occ=0.000000D+00 E= 2.177214D-01 + Vector 70 Occ=0.000000D+00 E= 2.177260D-01 MO Center= -2.2D-02, -4.0D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.487936 1 Li s 102 -5.274298 6 Li s - 10 -1.936572 1 Li s 7 -1.713385 1 Li px - 9 -1.689448 1 Li pz 95 -1.612543 6 Li px - 97 -1.582917 6 Li pz 98 1.443782 6 Li s - 6 -1.227120 1 Li s 94 1.147752 6 Li s + 14 5.490397 1 Li s 102 -5.275509 6 Li s + 10 -1.937629 1 Li s 7 -1.713195 1 Li px + 9 -1.689261 1 Li pz 95 -1.611971 6 Li px + 97 -1.582355 6 Li pz 98 1.442242 6 Li s + 6 -1.226811 1 Li s 94 1.147155 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.252595D-01 + Vector 71 Occ=0.000000D+00 E= 2.252651D-01 MO Center= -1.5D-02, -9.6D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.947304 6 Li dxx 24 0.938686 1 Li dxx - 117 -0.849404 6 Li dzz 29 -0.843705 1 Li dzz - 33 -0.653913 2 H s 69 0.617596 5 Li s - 53 -0.573007 4 H s 127 0.493450 7 Li s - 88 -0.394767 5 Li dzz 146 -0.393119 7 Li dzz + 112 0.946187 6 Li dxx 24 0.937592 1 Li dxx + 117 -0.855382 6 Li dzz 29 -0.849490 1 Li dzz + 33 -0.609646 2 H s 69 0.577780 5 Li s + 53 -0.528082 4 H s 127 0.453139 7 Li s + 88 -0.389453 5 Li dzz 146 -0.387510 7 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.253347D-01 + Vector 72 Occ=0.000000D+00 E= 2.253464D-01 MO Center= -1.4D-02, -1.3D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.227474 4 H s 33 3.191784 2 H s - 127 -2.912172 7 Li s 69 -2.883387 5 Li s - 32 1.573503 2 H s 52 1.569534 4 H s - 114 0.964240 6 Li dxz 26 0.955053 1 Li dxz - 67 0.809488 5 Li py 71 0.805062 5 Li py + 53 3.235552 4 H s 33 3.200969 2 H s + 127 -2.920324 7 Li s 69 -2.893258 5 Li s + 32 1.576809 2 H s 52 1.573284 4 H s + 114 0.967123 6 Li dxz 26 0.957980 1 Li dxz + 67 0.811493 5 Li py 71 0.807607 5 Li py - Vector 73 Occ=0.000000D+00 E= 2.469682D-01 + Vector 73 Occ=0.000000D+00 E= 2.469710D-01 MO Center= -3.2D-02, -2.7D-01, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.848864 6 Li s 14 3.542935 1 Li s - 10 2.452027 1 Li s 98 -2.182666 6 Li s - 149 1.790612 8 H s 42 -1.707974 3 H s - 95 -1.102182 6 Li px 97 -1.083992 6 Li pz - 11 1.069029 1 Li px 13 1.055357 1 Li pz + 102 -3.849956 6 Li s 14 3.543701 1 Li s + 10 2.452797 1 Li s 98 -2.183488 6 Li s + 149 1.790555 8 H s 42 -1.707983 3 H s + 95 -1.102000 6 Li px 97 -1.083812 6 Li pz + 11 1.069386 1 Li px 13 1.055712 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.816070D-01 + Vector 74 Occ=0.000000D+00 E= 2.816190D-01 MO Center= 7.8D-03, 5.6D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.998902 5 Li s 131 -1.989998 7 Li s - 42 -1.942002 3 H s 65 1.899530 5 Li s - 123 1.894686 7 Li s 14 1.885027 1 Li s - 53 -1.742447 4 H s 33 -1.733017 2 H s - 149 -1.728755 8 H s 102 1.568673 6 Li s + 73 -2.002263 5 Li s 131 -1.993381 7 Li s + 42 -1.941483 3 H s 14 1.888751 1 Li s + 65 1.897292 5 Li s 123 1.892465 7 Li s + 53 -1.743437 4 H s 33 -1.734037 2 H s + 149 -1.728227 8 H s 102 1.571669 6 Li s - Vector 75 Occ=0.000000D+00 E= 2.890799D-01 - MO Center= 2.0D-02, 2.8D-01, -7.7D-03, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.890953D-01 + MO Center= 2.0D-02, 2.7D-01, -7.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.311874 1 Li s 73 -3.175996 5 Li s - 131 -3.097483 7 Li s 102 2.822810 6 Li s - 52 -2.647145 4 H s 32 -2.601466 2 H s - 67 -1.670973 5 Li py 43 1.656170 3 H s - 125 -1.633409 7 Li py 150 1.619977 8 H s + 14 3.321948 1 Li s 73 -3.185971 5 Li s + 131 -3.107191 7 Li s 102 2.831992 6 Li s + 52 -2.648671 4 H s 32 -2.602889 2 H s + 67 -1.671855 5 Li py 43 1.657118 3 H s + 125 -1.634218 7 Li py 150 1.620762 8 H s - Vector 76 Occ=0.000000D+00 E= 2.921604D-01 + Vector 76 Occ=0.000000D+00 E= 2.921659D-01 MO Center= -3.9D-02, -6.4D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.623276 7 Li s 73 4.534410 5 Li s - 69 -3.568524 5 Li s 127 3.564278 7 Li s - 32 -3.052737 2 H s 52 3.002812 4 H s - 123 2.030330 7 Li s 65 -1.995739 5 Li s - 125 -1.987689 7 Li py 67 1.957627 5 Li py + 131 -4.627755 7 Li s 73 4.538592 5 Li s + 69 -3.569011 5 Li s 127 3.564731 7 Li s + 32 -3.052058 2 H s 52 3.002015 4 H s + 123 2.029779 7 Li s 65 -1.995140 5 Li s + 125 -1.987509 7 Li py 67 1.957386 5 Li py - Vector 77 Occ=0.000000D+00 E= 3.152201D-01 - MO Center= -3.0D-05, -3.3D-01, -9.9D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.152300D-01 + MO Center= -2.9D-05, -3.3D-01, -9.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.608735 1 Li s 102 -15.571124 6 Li s - 98 6.824284 6 Li s 10 -6.691215 1 Li s - 7 -3.249999 1 Li px 9 -3.202800 1 Li pz - 95 -3.204445 6 Li px 97 -3.154188 6 Li pz - 94 2.944191 6 Li s 6 -2.922978 1 Li s + 14 15.593355 1 Li s 102 -15.555651 6 Li s + 98 6.823148 6 Li s 10 -6.690105 1 Li s + 7 -3.247382 1 Li px 9 -3.200181 1 Li pz + 95 -3.201855 6 Li px 97 -3.151614 6 Li pz + 94 2.942702 6 Li s 6 -2.921532 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.168406D-01 + Vector 78 Occ=0.000000D+00 E= 3.168496D-01 MO Center= 1.3D-02, -2.1D-01, -4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.748747 2 H s 52 -4.747501 4 H s - 73 -3.414060 5 Li s 131 3.339443 7 Li s - 65 1.805292 5 Li s 123 -1.768929 7 Li s - 67 -1.588843 5 Li py 125 1.578734 7 Li py - 9 -1.317115 1 Li pz 7 1.309735 1 Li px + 32 4.750668 2 H s 52 -4.749604 4 H s + 73 -3.414511 5 Li s 131 3.340066 7 Li s + 65 1.805088 5 Li s 123 -1.768897 7 Li s + 67 -1.589336 5 Li py 125 1.579242 7 Li py + 9 -1.317905 1 Li pz 7 1.310449 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.198963D-01 + Vector 79 Occ=0.000000D+00 E= 3.199197D-01 MO Center= -2.0D-02, 8.5D-01, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.768494 6 Li s 131 -2.270853 7 Li s - 73 -2.152930 5 Li s 149 -1.585149 8 H s - 42 -1.564908 3 H s 14 1.266015 1 Li s - 43 1.201273 3 H s 150 1.154098 8 H s - 10 1.018316 1 Li s 68 0.952077 5 Li pz + 102 2.775162 6 Li s 131 -2.280118 7 Li s + 73 -2.163018 5 Li s 149 -1.586245 8 H s + 42 -1.565856 3 H s 14 1.278198 1 Li s + 43 1.203586 3 H s 150 1.156300 8 H s + 10 1.018665 1 Li s 68 0.952555 5 Li pz - Vector 80 Occ=0.000000D+00 E= 3.229721D-01 - MO Center= 1.4D-02, -6.0D-01, 5.5D-03, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.229743D-01 + MO Center= 1.4D-02, -6.0D-01, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.218077 6 Li dyz 113 -1.200764 6 Li dxy - 28 -1.139223 1 Li dyz 25 1.126572 1 Li dxy - 142 0.918471 7 Li dxy 87 -0.904689 5 Li dyz - 84 -0.859090 5 Li dxy 145 0.833435 7 Li dyz - 101 0.595343 6 Li pz 99 -0.579184 6 Li px + 116 1.218087 6 Li dyz 113 -1.200858 6 Li dxy + 28 -1.139243 1 Li dyz 25 1.126528 1 Li dxy + 142 0.918545 7 Li dxy 87 -0.904691 5 Li dyz + 84 -0.859092 5 Li dxy 145 0.833424 7 Li dyz + 101 0.595459 6 Li pz 99 -0.579396 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.299102D-01 - MO Center= -1.7D-02, -5.5D-01, -6.7D-03, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.299325D-01 + MO Center= -1.7D-02, -5.5D-01, -6.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.637189 1 Li s 102 -19.535645 6 Li s - 15 2.775949 1 Li px 17 2.731308 1 Li pz - 103 2.723752 6 Li px 105 2.680343 6 Li pz - 7 -2.532944 1 Li px 95 -2.517208 6 Li px - 9 -2.482912 1 Li pz 97 -2.487554 6 Li pz + 14 19.658638 1 Li s 102 -19.556931 6 Li s + 15 2.778682 1 Li px 17 2.734039 1 Li pz + 103 2.726393 6 Li px 105 2.682910 6 Li pz + 7 -2.535919 1 Li px 95 -2.520210 6 Li px + 9 -2.485876 1 Li pz 97 -2.490459 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.385382D-01 - MO Center= 3.4D-03, 9.6D-01, 2.4D-03, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.385620D-01 + MO Center= 3.4D-03, 9.6D-01, 2.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.589809 5 Li s 131 -6.594780 7 Li s - 65 -2.207456 5 Li s 123 2.198303 7 Li s - 32 2.169338 2 H s 52 -2.172363 4 H s - 69 -1.774103 5 Li s 127 1.760597 7 Li s - 86 1.612121 5 Li dyy 144 -1.607624 7 Li dyy + 73 6.596570 5 Li s 131 -6.601536 7 Li s + 65 -2.208304 5 Li s 123 2.199164 7 Li s + 32 2.167262 2 H s 52 -2.170278 4 H s + 69 -1.774592 5 Li s 127 1.761090 7 Li s + 86 1.612188 5 Li dyy 144 -1.607700 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.493362D-01 + Vector 83 Occ=0.000000D+00 E= 3.493644D-01 MO Center= 1.5D-02, 9.4D-01, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.974562 5 Li s 127 2.978809 7 Li s - 42 2.397594 3 H s 149 2.352720 8 H s - 43 -2.158501 3 H s 94 2.140356 6 Li s - 150 -2.106077 8 H s 6 2.077749 1 Li s - 65 2.041421 5 Li s 123 2.047310 7 Li s + 69 2.977345 5 Li s 127 2.981585 7 Li s + 42 2.397381 3 H s 149 2.352601 8 H s + 43 -2.160174 3 H s 94 2.140365 6 Li s + 150 -2.107603 8 H s 6 2.077784 1 Li s + 65 2.041715 5 Li s 123 2.047601 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.702301D-01 + Vector 84 Occ=0.000000D+00 E= 3.702531D-01 MO Center= -2.6D-02, -8.1D-01, -3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.051230 6 Li s 14 6.869994 1 Li s - 73 -6.639597 5 Li s 131 -6.644225 7 Li s - 10 -3.042512 1 Li s 98 -3.049685 6 Li s - 69 2.626196 5 Li s 127 2.625639 7 Li s - 6 -2.516609 1 Li s 94 -2.484089 6 Li s + 102 7.057314 6 Li s 14 6.876933 1 Li s + 73 -6.646097 5 Li s 131 -6.650645 7 Li s + 10 -3.042846 1 Li s 98 -3.050238 6 Li s + 69 2.626708 5 Li s 127 2.626138 7 Li s + 6 -2.516653 1 Li s 94 -2.484248 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.734755D-01 - MO Center= 5.0D-03, -1.0D+00, -4.8D-03, r^2= 9.2D+00 + Vector 85 Occ=0.000000D+00 E= 3.734848D-01 + MO Center= 5.1D-03, -1.0D+00, -4.7D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.581976 6 Li s 14 6.463314 1 Li s - 10 1.428614 1 Li s 98 -1.361294 6 Li s - 114 -1.129402 6 Li dxz 26 1.117335 1 Li dxz - 104 -1.051465 6 Li py 99 1.016995 6 Li px - 11 1.004643 1 Li px 101 1.002549 6 Li pz + 102 -6.590587 6 Li s 14 6.470196 1 Li s + 10 1.428019 1 Li s 98 -1.360245 6 Li s + 114 -1.128968 6 Li dxz 26 1.116841 1 Li dxz + 104 -1.053378 6 Li py 99 1.017401 6 Li px + 11 1.004995 1 Li px 101 1.002951 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.747434D-01 + Vector 86 Occ=0.000000D+00 E= 3.747641D-01 MO Center= -1.8D-03, 1.7D-01, -8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.742413 5 Li s 131 -5.739686 7 Li s - 32 1.532113 2 H s 52 -1.533098 4 H s - 75 -1.093433 5 Li py 133 1.084700 7 Li py - 65 -0.950219 5 Li s 69 -0.936970 5 Li s - 123 0.941126 7 Li s 127 0.909578 7 Li s + 73 5.744203 5 Li s 131 -5.741546 7 Li s + 32 1.531185 2 H s 52 -1.532188 4 H s + 75 -1.094618 5 Li py 133 1.085898 7 Li py + 65 -0.950138 5 Li s 69 -0.936473 5 Li s + 123 0.941042 7 Li s 127 0.909087 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.867751D-01 + Vector 87 Occ=0.000000D+00 E= 3.867856D-01 MO Center= 5.2D-02, 8.9D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.038505 5 Li px 68 1.022759 5 Li pz - 124 -1.004529 7 Li px 126 -0.986144 7 Li pz - 70 -0.674077 5 Li px 72 -0.663952 5 Li pz - 62 -0.657888 5 Li px 128 0.648492 7 Li px - 130 0.646620 7 Li pz 64 -0.638854 5 Li pz + 66 1.038462 5 Li px 68 1.022676 5 Li pz + 124 -1.004640 7 Li px 126 -0.986276 7 Li pz + 70 -0.674179 5 Li px 72 -0.664035 5 Li pz + 62 -0.657856 5 Li px 128 0.648683 7 Li px + 130 0.646822 7 Li pz 64 -0.638799 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.882322D-01 + Vector 88 Occ=0.000000D+00 E= 3.882497D-01 MO Center= -4.6D-02, -1.1D+00, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.112766 6 Li s 10 2.902501 1 Li s - 102 -2.860406 6 Li s 14 2.839997 1 Li s - 94 -2.467411 6 Li s 6 2.426764 1 Li s - 112 1.746591 6 Li dxx 117 1.747628 6 Li dzz - 24 -1.703753 1 Li dxx 29 -1.703666 1 Li dzz + 98 -3.114303 6 Li s 10 2.904081 1 Li s + 102 -2.866244 6 Li s 14 2.845557 1 Li s + 94 -2.466621 6 Li s 6 2.425978 1 Li s + 112 1.746500 6 Li dxx 117 1.747534 6 Li dzz + 24 -1.703666 1 Li dxx 29 -1.703578 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.941723D-01 + Vector 89 Occ=0.000000D+00 E= 3.941799D-01 MO Center= -3.3D-02, 1.4D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.725325 5 Li s 127 5.735506 7 Li s - 10 -3.195676 1 Li s 98 -2.977895 6 Li s - 43 -2.703290 3 H s 150 -2.507573 8 H s - 65 2.035484 5 Li s 123 2.044499 7 Li s - 32 1.936951 2 H s 52 1.940923 4 H s + 69 5.724776 5 Li s 127 5.734953 7 Li s + 10 -3.195683 1 Li s 98 -2.977748 6 Li s + 43 -2.702474 3 H s 150 -2.506816 8 H s + 65 2.035279 5 Li s 123 2.044299 7 Li s + 32 1.936802 2 H s 52 1.940777 4 H s - Vector 90 Occ=0.000000D+00 E= 4.020485D-01 + Vector 90 Occ=0.000000D+00 E= 4.020620D-01 MO Center= -1.6D-02, -8.2D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.799887 2 H s 52 -2.789970 4 H s - 73 2.276068 5 Li s 131 -2.278629 7 Li s - 9 -1.865260 1 Li pz 97 -1.852075 6 Li pz - 7 1.833197 1 Li px 95 1.822030 6 Li px - 33 -1.690850 2 H s 53 1.677005 4 H s + 32 2.799932 2 H s 52 -2.790022 4 H s + 73 2.276382 5 Li s 131 -2.278947 7 Li s + 9 -1.865364 1 Li pz 97 -1.852154 6 Li pz + 7 1.833298 1 Li px 95 1.822098 6 Li px + 33 -1.690773 2 H s 53 1.676935 4 H s - Vector 91 Occ=0.000000D+00 E= 4.187975D-01 + Vector 91 Occ=0.000000D+00 E= 4.188141D-01 MO Center= 5.6D-02, -9.7D-01, 5.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.109418 6 Li s 73 -2.757793 5 Li s - 131 -2.750806 7 Li s 14 2.466247 1 Li s - 69 1.594323 5 Li s 127 1.592699 7 Li s - 96 -1.423800 6 Li py 98 -1.253358 6 Li s - 8 -1.226045 1 Li py 10 -1.195032 1 Li s + 102 3.112857 6 Li s 73 -2.760642 5 Li s + 131 -2.753619 7 Li s 14 2.468555 1 Li s + 69 1.591936 5 Li s 127 1.590302 7 Li s + 96 -1.423970 6 Li py 98 -1.252137 6 Li s + 8 -1.226203 1 Li py 10 -1.193698 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.309528D-01 + Vector 92 Occ=0.000000D+00 E= 4.309601D-01 MO Center= -8.6D-02, -5.1D-01, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.431634 1 Li s 102 -4.243585 6 Li s - 114 -2.378155 6 Li dxz 26 2.365216 1 Li dxz - 8 -1.923016 1 Li py 95 1.925947 6 Li px - 97 1.909867 6 Li pz 7 1.895669 1 Li px - 9 1.850438 1 Li pz 96 1.602679 6 Li py + 14 4.433819 1 Li s 102 -4.245471 6 Li s + 114 -2.378017 6 Li dxz 26 2.365086 1 Li dxz + 8 -1.922936 1 Li py 95 1.926005 6 Li px + 97 1.909917 6 Li pz 7 1.895734 1 Li px + 9 1.850522 1 Li pz 96 1.602577 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.515315D-01 - MO Center= 4.2D-01, -9.3D-01, -4.6D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.515386D-01 + MO Center= 4.3D-01, -9.3D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.379762 4 H s 52 -4.468276 4 H s - 33 3.720770 2 H s 32 -2.969240 2 H s - 131 -2.469077 7 Li s 14 2.147196 1 Li s - 69 -2.126769 5 Li s 102 1.892803 6 Li s - 10 -1.586654 1 Li s 98 -1.574870 6 Li s + 53 5.388325 4 H s 52 -4.476636 4 H s + 33 3.701420 2 H s 32 -2.952225 2 H s + 131 -2.478220 7 Li s 14 2.145415 1 Li s + 69 -2.131161 5 Li s 102 1.891432 6 Li s + 10 -1.584847 1 Li s 98 -1.573028 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.517713D-01 - MO Center= -4.7D-01, -1.0D+00, 4.0D-01, r^2= 9.9D+00 + Vector 94 Occ=0.000000D+00 E= 4.517745D-01 + MO Center= -4.8D-01, -1.0D+00, 4.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.266425 2 H s 32 -3.721361 2 H s - 73 -2.684927 5 Li s 127 -1.857935 7 Li s - 53 -1.760592 4 H s 67 1.760990 5 Li py - 52 1.678129 4 H s 131 1.672871 7 Li s - 86 -1.524030 5 Li dyy 65 1.476375 5 Li s + 33 4.283861 2 H s 32 -3.735996 2 H s + 73 -2.692953 5 Li s 127 -1.864610 7 Li s + 67 1.761716 5 Li py 53 -1.735788 4 H s + 52 1.658201 4 H s 131 1.663204 7 Li s + 86 -1.523941 5 Li dyy 65 1.477609 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.543301D-01 - MO Center= 1.6D-03, -1.1D+00, -5.9D-03, r^2= 9.7D+00 + Vector 95 Occ=0.000000D+00 E= 4.543348D-01 + MO Center= 1.7D-03, -1.1D+00, -5.8D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.996977 6 Li pz 95 -1.963153 6 Li px - 9 -1.951869 1 Li pz 7 1.921304 1 Li px - 116 1.116206 6 Li dyz 113 -1.087616 6 Li dxy - 28 -0.999787 1 Li dyz 25 0.994788 1 Li dxy - 124 -0.951381 7 Li px 68 0.937700 5 Li pz + 97 1.997035 6 Li pz 95 -1.963205 6 Li px + 9 -1.951766 1 Li pz 7 1.921212 1 Li px + 116 1.116242 6 Li dyz 113 -1.087656 6 Li dxy + 28 -0.999638 1 Li dyz 25 0.994642 1 Li dxy + 124 -0.951443 7 Li px 68 0.937747 5 Li pz - Vector 96 Occ=0.000000D+00 E= 4.743185D-01 + Vector 96 Occ=0.000000D+00 E= 4.743249D-01 MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.160494 6 Li s 14 5.906914 1 Li s - 42 4.468213 3 H s 43 -4.485249 3 H s - 149 -4.393112 8 H s 150 4.316106 8 H s - 7 -1.862453 1 Li px 95 -1.855509 6 Li px - 9 -1.841998 1 Li pz 97 -1.814639 6 Li pz + 102 -6.164338 6 Li s 14 5.910169 1 Li s + 42 4.468140 3 H s 43 -4.485252 3 H s + 149 -4.393016 8 H s 150 4.316083 8 H s + 7 -1.862364 1 Li px 95 -1.855410 6 Li px + 9 -1.841902 1 Li pz 97 -1.814543 6 Li pz - Vector 97 Occ=0.000000D+00 E= 5.003370D-01 + Vector 97 Occ=0.000000D+00 E= 5.003329D-01 MO Center= 5.0D-03, 7.4D-01, 8.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.027695 5 Li s 123 2.020207 7 Li s - 32 1.704155 2 H s 52 1.695214 4 H s - 69 -1.598571 5 Li s 86 -1.602168 5 Li dyy - 127 -1.599792 7 Li s 144 -1.594149 7 Li dyy - 43 1.304135 3 H s 88 -1.234230 5 Li dzz + 65 2.027520 5 Li s 123 2.020039 7 Li s + 32 1.704448 2 H s 52 1.695522 4 H s + 69 -1.598099 5 Li s 86 -1.602079 5 Li dyy + 127 -1.599318 7 Li s 144 -1.594063 7 Li dyy + 43 1.303927 3 H s 88 -1.234120 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.475184D-01 + MO Center= 2.3D-02, 3.3D-02, 2.3D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.908535 1 Li s 102 -7.934889 6 Li s + 7 -3.530022 1 Li px 95 -3.528597 6 Li px + 9 -3.481519 1 Li pz 97 -3.461379 6 Li pz + 112 2.689853 6 Li dxx 24 -2.658973 1 Li dxx + 117 2.650821 6 Li dzz 29 -2.627638 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.990482D-01 + MO Center= 2.4D-03, 4.7D-01, 5.4D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.936155 5 Li s 131 -3.948419 7 Li s + 65 2.700999 5 Li s 123 -2.698897 7 Li s + 86 -2.078871 5 Li dyy 144 2.069583 7 Li dyy + 67 1.965599 5 Li py 125 -1.954298 7 Li py + 146 1.693337 7 Li dzz 83 -1.675003 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.768577D-01 + MO Center= 2.4D-02, 9.4D-01, 2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.478731 2 H s 52 -2.489883 4 H s + 73 1.627277 5 Li s 131 -1.601127 7 Li s + 33 -1.363859 2 H s 53 1.358168 4 H s + 65 1.266819 5 Li s 123 -1.261247 7 Li s + 85 0.947250 5 Li dxz 88 -0.947659 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.833846D-01 + MO Center= -2.0D-02, -2.0D-01, -1.9D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.717204 1 Li s 73 -4.383906 5 Li s + 131 -4.403713 7 Li s 102 4.215923 6 Li s + 6 3.522639 1 Li s 94 3.463252 6 Li s + 96 -2.902885 6 Li py 8 -2.864505 1 Li py + 126 -2.798422 7 Li pz 66 -2.740006 5 Li px + + Vector 102 Occ=0.000000D+00 E= 7.401458D-01 + MO Center= 3.0D-02, 5.7D-01, 6.3D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.238511 3 H s 149 2.094941 8 H s + 126 1.971725 7 Li pz 66 1.950748 5 Li px + 68 -1.940493 5 Li pz 124 -1.900371 7 Li px + 94 1.685105 6 Li s 65 1.661196 5 Li s + 83 -1.656739 5 Li dxx 88 -1.663104 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.499224D-01 + MO Center= -3.0D-02, -7.5D-01, -6.4D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.152539 4 H s 32 2.086235 2 H s + 123 1.681335 7 Li s 65 -1.600967 5 Li s + 141 -0.786980 7 Li dxx 146 -0.790308 7 Li dzz + 88 0.713837 5 Li dzz 83 0.701508 5 Li dxx + 29 -0.694675 1 Li dzz 112 -0.695096 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.847977D-01 + MO Center= -1.9D-01, -1.1D+00, 1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.055930 1 Li pz 95 1.043613 6 Li px + 29 0.949596 1 Li dzz 112 -0.927437 6 Li dxx + 24 -0.915030 1 Li dxx 117 0.907692 6 Li dzz + 97 -0.858140 6 Li pz 7 -0.826565 1 Li px + 37 0.701573 2 H px 39 0.691142 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.858285D-01 + MO Center= 1.5D-01, -8.3D-01, -1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.512176 1 Li s 94 -2.376597 6 Li s + 102 2.372952 6 Li s 6 2.285321 1 Li s + 98 1.551485 6 Li s 10 -1.446708 1 Li s + 150 -1.166149 8 H s 43 1.159455 3 H s + 7 1.083958 1 Li px 97 1.004363 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.260276D-01 + MO Center= 2.1D-02, 1.0D+00, 2.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.326656 1 Li s 73 -1.260862 5 Li s + 131 -1.264818 7 Li s 102 1.247485 6 Li s + 6 1.158368 1 Li s 8 -1.085505 1 Li py + 94 1.055736 6 Li s 126 -1.048888 7 Li pz + 67 -1.036565 5 Li py 96 -1.033959 6 Li py + + Vector 107 Occ=0.000000D+00 E= 8.620847D-01 + MO Center= 2.0D-02, 1.6D+00, 2.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.868363 3 H pz 47 0.855204 3 H px + 156 0.833421 8 H pz 154 -0.820423 8 H px + 88 0.447785 5 Li dzz 141 -0.446867 7 Li dxx + 146 0.373948 7 Li dzz 83 -0.371242 5 Li dxx + 66 0.356909 5 Li px 126 -0.356052 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.710502D-01 + MO Center= 2.1D-02, -2.9D-01, -4.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.637386 5 Li s 123 1.573394 7 Li s + 6 -1.075709 1 Li s 94 -1.054105 6 Li s + 73 -0.932156 5 Li s 14 0.923161 1 Li s + 67 -0.859793 5 Li py 131 -0.856191 7 Li s + 102 0.797778 6 Li s 125 -0.789847 7 Li py + + Vector 109 Occ=0.000000D+00 E= 8.777370D-01 + MO Center= -9.3D-03, -2.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.110951 2 H s 52 -3.108402 4 H s + 131 1.403189 7 Li s 123 -1.380275 7 Li s + 73 -1.356268 5 Li s 65 1.289992 5 Li s + 125 1.276917 7 Li py 67 -1.244415 5 Li py + 124 -0.965371 7 Li px 68 0.949886 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.454112D-01 + MO Center= 2.4D-03, 8.4D-01, 6.3D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.405719 6 Li s 14 7.198844 1 Li s + 7 -2.052926 1 Li px 9 -2.026560 1 Li pz + 95 -1.993504 6 Li px 97 -1.955423 6 Li pz + 42 1.505631 3 H s 149 -1.262939 8 H s + 96 1.172552 6 Li py 26 -1.146035 1 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.705295D-01 + MO Center= 3.4D-02, -2.5D-01, 3.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.980472 2 H s 52 2.985376 4 H s + 123 -1.803267 7 Li s 65 -1.792965 5 Li s + 149 1.450349 8 H s 42 1.301288 3 H s + 14 -0.782903 1 Li s 95 0.777023 6 Li px + 97 0.763322 6 Li pz 85 0.744417 5 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.113765D+00 + MO Center= 2.2D-02, 8.8D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.231721 3 H s 148 -2.215177 8 H s + 14 1.770112 1 Li s 94 -1.724525 6 Li s + 102 -1.685119 6 Li s 6 1.671358 1 Li s + 154 1.057081 8 H px 47 1.049017 3 H px + 49 1.035383 3 H pz 156 1.039282 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.118319D+00 + MO Center= -7.8D-04, 4.4D-01, 4.2D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.876042 7 Li dxy 78 0.870024 5 Li dxy + 81 0.861223 5 Li dyz 139 -0.857495 7 Li dyz + 142 0.702359 7 Li dxy 87 -0.692799 5 Li dyz + 84 -0.686393 5 Li dxy 145 0.674263 7 Li dyz + 9 -0.466327 1 Li pz 97 0.460946 6 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.128249D+00 + MO Center= -7.6D-03, 3.9D-02, -8.3D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.630536 1 Li s 98 -2.610322 6 Li s + 6 1.246353 1 Li s 94 -1.239728 6 Li s + 102 -1.216867 6 Li s 14 1.181303 1 Li s + 136 0.774534 7 Li dxy 78 0.764719 5 Li dxy + 81 0.764683 5 Li dyz 139 0.749712 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.147862D+00 + MO Center= 3.1D-01, -4.4D-01, -3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.899167 5 Li s 65 2.007973 5 Li s + 98 -1.845893 6 Li s 10 -1.797877 1 Li s + 94 -1.613224 6 Li s 73 -1.597491 5 Li s + 6 -1.563963 1 Li s 127 1.571427 7 Li s + 14 1.039403 1 Li s 102 1.040832 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.148036D+00 + MO Center= -2.3D-01, 1.7D-01, 3.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.417291 7 Li s 123 1.990177 7 Li s + 131 -1.574973 7 Li s 53 1.197018 4 H s + 137 1.097880 7 Li dxz 33 -0.989507 2 H s + 98 -0.956961 6 Li s 10 -0.936913 1 Li s + 94 -0.838340 6 Li s 6 -0.812258 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.150440D+00 + MO Center= -8.9D-02, 6.5D-01, -7.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.624464 7 Li dzz 77 0.617200 5 Li dxx + 82 -0.574085 5 Li dzz 135 0.572833 7 Li dxx + 22 0.492095 1 Li dyz 19 -0.473840 1 Li dxy + 141 -0.460735 7 Li dxx 88 0.453330 5 Li dzz + 28 -0.409776 1 Li dyz 25 0.393380 1 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.153975D+00 + MO Center= 1.8D-02, 8.8D-02, 1.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.663447 5 Li s 123 -1.671574 7 Li s + 73 -1.451875 5 Li s 131 1.455217 7 Li s + 127 -1.119382 7 Li s 69 1.108728 5 Li s + 81 0.751191 5 Li dyz 116 0.733787 6 Li dyz + 136 -0.736542 7 Li dxy 139 0.731675 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.160425D+00 + MO Center= -3.0D-02, 6.0D-01, 2.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.531447 7 Li s 69 1.500882 5 Li s + 33 -1.352992 2 H s 53 -1.327288 4 H s + 14 -1.311495 1 Li s 43 -1.276060 3 H s + 150 -1.251823 8 H s 73 1.210426 5 Li s + 102 -1.188914 6 Li s 131 1.188823 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.179568D+00 + MO Center= -1.6D-02, -7.8D-01, -1.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.001753 1 Li s 94 -3.965315 6 Li s + 27 -1.586928 1 Li dyy 115 1.571402 6 Li dyy + 98 -1.511607 6 Li s 10 1.497825 1 Li s + 26 1.163592 1 Li dxz 114 -1.165982 6 Li dxz + 29 -0.927698 1 Li dzz 117 0.924723 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.184141D+00 + MO Center= 3.8D-03, -1.0D+00, 8.3D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.830314 1 Li dyz 110 0.819501 6 Li dyz + 107 -0.815309 6 Li dxy 19 0.811083 1 Li dxy + 116 -0.767500 6 Li dyz 113 0.757282 6 Li dxy + 28 0.748890 1 Li dyz 25 -0.738579 1 Li dxy + 9 0.472235 1 Li pz 95 0.462936 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.205933D+00 + MO Center= -3.4D-02, -1.0D+00, -3.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.810772 6 Li s 6 2.795337 1 Li s + 108 1.080229 6 Li dxz 20 -1.074259 1 Li dxz + 98 -1.067298 6 Li s 10 1.047181 1 Li s + 114 -0.938409 6 Li dxz 26 0.932007 1 Li dxz + 115 0.710052 6 Li dyy 27 -0.687687 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.211183D+00 + MO Center= 3.2D-03, 1.2D-01, -2.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.262620 4 H s 33 1.213226 2 H s + 85 0.973588 5 Li dxz 143 -0.968991 7 Li dxz + 79 -0.938989 5 Li dxz 137 0.930345 7 Li dxz + 69 -0.551514 5 Li s 127 0.551292 7 Li s + 68 -0.520655 5 Li pz 126 -0.511517 7 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.221311D+00 + MO Center= -8.2D-02, -5.1D-01, -6.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.001420 2 H s 53 1.973906 4 H s + 65 -1.324039 5 Li s 123 -1.327105 7 Li s + 102 1.293512 6 Li s 32 -1.135134 2 H s + 52 -1.129011 4 H s 98 -0.937331 6 Li s + 73 -0.930360 5 Li s 131 -0.926505 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.249198D+00 + MO Center= -7.3D-02, -1.6D-02, -7.6D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.466144 5 Li s 123 3.456630 7 Li s + 6 2.620416 1 Li s 94 2.322417 6 Li s + 102 2.261017 6 Li s 73 -1.635191 5 Li s + 131 -1.635128 7 Li s 112 -1.344283 6 Li dxx + 117 -1.331467 6 Li dzz 24 -1.294680 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.259811D+00 + MO Center= -3.1D-02, -4.7D-01, -2.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.222678 6 Li s 10 0.905175 1 Li s + 69 -0.722547 5 Li s 127 -0.717751 7 Li s + 98 0.680940 6 Li s 14 -0.607749 1 Li s + 20 -0.537737 1 Li dxz 138 0.537725 7 Li dyy + 80 0.531388 5 Li dyy 19 -0.485571 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.264719D+00 + MO Center= 1.9D-01, -6.2D-01, 1.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.772842 1 Li s 102 -6.287116 6 Li s + 7 -1.698096 1 Li px 9 -1.706313 1 Li pz + 94 1.703314 6 Li s 95 -1.556882 6 Li px + 97 -1.496371 6 Li pz 149 -1.360731 8 H s + 6 -1.245943 1 Li s 8 -1.162034 1 Li py + + Vector 128 Occ=0.000000D+00 E= 1.265379D+00 + MO Center= -5.1D-02, -8.2D-01, 2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.494187 1 Li s 102 -1.390018 6 Li s + 107 0.645562 6 Li dxy 22 0.603765 1 Li dyz + 18 -0.530675 1 Li dxx 111 0.503072 6 Li dzz + 23 0.473937 1 Li dzz 106 -0.473920 6 Li dxx + 113 -0.472388 6 Li dxy 28 -0.465759 1 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.295051D+00 + MO Center= -1.2D-03, -1.3D-01, -4.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.115845 5 Li s 123 -2.121021 7 Li s + 83 -0.909508 5 Li dxx 88 -0.906967 5 Li dzz + 141 0.906681 7 Li dxx 146 0.908693 7 Li dzz + 80 -0.876025 5 Li dyy 138 0.871000 7 Li dyy + 86 -0.807340 5 Li dyy 144 0.808685 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.331620D+00 + MO Center= -1.9D-02, -6.9D-01, -1.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.585073 7 Li s 65 2.569673 5 Li s + 131 1.236874 7 Li s 73 -1.218193 5 Li s + 86 -0.858686 5 Li dyy 144 0.862665 7 Li dyy + 83 -0.738488 5 Li dxx 88 -0.738337 5 Li dzz + 141 0.740949 7 Li dxx 146 0.730423 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.347173D+00 + MO Center= -1.4D-02, -4.1D-01, -1.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.350447 5 Li s 127 -2.349350 7 Li s + 6 2.268423 1 Li s 94 1.952739 6 Li s + 102 -1.822548 6 Li s 73 1.728908 5 Li s + 131 1.724566 7 Li s 10 1.643786 1 Li s + 14 -1.651830 1 Li s 98 1.641520 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.380119D+00 + MO Center= 4.4D-02, 1.4D+00, 5.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.353662 8 H s 41 4.279191 3 H s + 94 -2.593926 6 Li s 47 2.284009 3 H px + 154 2.277309 8 H px 49 2.248406 3 H pz + 156 2.244042 8 H pz 14 1.949899 1 Li s + 149 -1.832988 8 H s 43 -1.822509 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.495503D+00 + MO Center= 1.4D-02, 1.6D-01, -5.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.673295 5 Li s 123 13.261312 7 Li s + 6 9.904049 1 Li s 94 9.475958 6 Li s + 83 -4.783394 5 Li dxx 88 -4.789876 5 Li dzz + 86 -4.707586 5 Li dyy 141 -4.644501 7 Li dxx + 146 -4.658502 7 Li dzz 144 -4.563502 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.499259D+00 + MO Center= -2.2D-02, 9.7D-01, 4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -17.155106 7 Li s 65 16.845303 5 Li s + 144 5.895130 7 Li dyy 86 -5.794219 5 Li dyy + 146 5.730519 7 Li dzz 141 5.701479 7 Li dxx + 83 -5.612141 5 Li dxx 88 -5.597491 5 Li dzz + 119 2.932381 7 Li s 61 -2.878381 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.567604D+00 + MO Center= -2.6D-02, -6.2D-01, -2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.586281 1 Li s 94 14.419306 6 Li s + 65 -9.851778 5 Li s 123 -9.881489 7 Li s + 27 -5.375023 1 Li dyy 115 -5.359916 6 Li dyy + 24 -5.203881 1 Li dxx 29 -5.206423 1 Li dzz + 112 -5.105923 6 Li dxx 117 -5.102457 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.592833D+00 + MO Center= -4.8D-03, -1.4D+00, -1.2D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.479008 6 Li s 6 16.123709 1 Li s + 112 6.435582 6 Li dxx 117 6.408508 6 Li dzz + 24 -6.344099 1 Li dxx 29 -6.322944 1 Li dzz + 115 5.907323 6 Li dyy 27 -5.750465 1 Li dyy + 14 5.552160 1 Li s 102 -5.498661 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.327977D+00 + MO Center= 3.9D-02, 1.8D+00, 4.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.550139 3 H s 148 -3.512478 8 H s + 42 -2.183388 3 H s 149 2.094422 8 H s + 43 1.821263 3 H s 150 -1.725101 8 H s + 40 -1.143331 3 H s 147 1.110506 8 H s + 47 0.646273 3 H px 154 0.641083 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.345595D+00 + MO Center= 1.3D-02, -5.8D-02, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.925563 2 H s 69 1.908800 5 Li s + 127 1.912599 7 Li s 52 1.898886 4 H s + 33 -1.624243 2 H s 53 -1.607858 4 H s + 31 -1.557366 2 H s 51 -1.537112 4 H s + 65 1.536530 5 Li s 123 1.531519 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.363057D+00 + MO Center= 4.7D-01, -6.8D-01, -5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.110544 4 H s 51 -2.238482 4 H s + 53 -1.854503 4 H s 32 -1.825801 2 H s + 50 1.337789 4 H s 31 1.274268 2 H s + 131 1.278306 7 Li s 33 0.976974 2 H s + 73 -0.877540 5 Li s 127 -0.838598 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.363173D+00 + MO Center= -4.7D-01, 5.7D-01, 4.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.509451 2 H s 31 -1.841604 2 H s + 33 -1.593790 2 H s 43 1.512247 3 H s + 69 -1.430731 5 Li s 41 1.388457 3 H s + 150 1.350254 8 H s 42 -1.302392 3 H s + 148 1.246892 8 H s 149 -1.208285 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.146507D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.842534 5 Li s 123 0.842392 7 Li s + 148 0.746869 8 H s 41 0.738472 3 H s + 69 -0.587881 5 Li s 127 -0.588242 7 Li s + 44 0.540440 3 H px 151 -0.537359 8 H px + 46 0.532677 3 H pz 153 -0.528921 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.731861D+00 + MO Center= 1.9D-02, 7.2D-01, 2.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.192207 1 Li s 94 1.156119 6 Li s + 42 0.838991 3 H s 149 0.813935 8 H s + 65 0.743106 5 Li s 123 0.743609 7 Li s + 45 0.704734 3 H py 152 0.695795 8 H py + 32 -0.679201 2 H s 52 -0.673890 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.759485D+00 + MO Center= 2.4D-02, 5.9D-01, 2.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.997192 2 H s 52 -1.002045 4 H s + 153 0.481195 8 H pz 151 -0.473595 8 H px + 46 0.468705 3 H pz 44 -0.462111 3 H px + 56 0.356124 4 H pz 34 -0.347067 2 H px + 36 0.341897 2 H pz 54 -0.337443 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.773560D+00 + MO Center= 5.1D-03, 1.6D-01, 1.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764805 1 Li s 94 -0.729512 6 Li s + 98 0.730424 6 Li s 10 -0.699368 1 Li s + 45 0.594367 3 H py 152 -0.587240 8 H py + 34 -0.477839 2 H px 48 -0.477781 3 H py + 54 -0.474631 4 H px 36 -0.467180 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.792067D+00 + MO Center= 3.4D-02, 1.8D+00, 4.2D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.662286 3 H pz 44 0.652579 3 H px + 153 0.636505 8 H pz 151 -0.627281 8 H px + 49 0.547512 3 H pz 47 -0.539566 3 H px + 156 -0.529581 8 H pz 154 0.521939 8 H px + 66 -0.120964 5 Li px 88 -0.120730 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.838426D+00 + MO Center= 1.6D-02, 1.6D-01, 1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.092954 2 H s 52 -1.093119 4 H s + 65 1.048019 5 Li s 123 -1.050342 7 Li s + 35 -0.455399 2 H py 55 0.453092 4 H py + 153 -0.428040 8 H pz 73 -0.420693 5 Li s + 131 0.421513 7 Li s 151 0.421925 8 H px + + Vector 147 Occ=0.000000D+00 E= 3.851976D+00 + MO Center= -2.8D-02, -1.0D+00, -1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.655358 2 H px 54 -0.646775 4 H px + 36 0.640504 2 H pz 56 -0.640288 4 H pz + 37 -0.515164 2 H px 57 0.508505 4 H px + 39 -0.503531 2 H pz 59 0.503360 4 H pz + 9 -0.379733 1 Li pz 95 -0.378232 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.875078D+00 + MO Center= 1.7D-02, 5.5D-01, 7.1D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.119460 6 Li s 14 4.025997 1 Li s + 7 -1.120029 1 Li px 9 -1.098621 1 Li pz + 95 -1.098756 6 Li px 97 -1.082068 6 Li pz + 24 -0.714693 1 Li dxx 45 0.714125 3 H py + 29 -0.702671 1 Li dzz 112 0.702729 6 Li dxx + + Vector 149 Occ=0.000000D+00 E= 3.886930D+00 + MO Center= -2.5D-02, -1.0D+00, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.731278 2 H py 55 -0.732875 4 H py + 38 -0.615679 2 H py 58 0.616621 4 H py + 67 0.481701 5 Li py 125 -0.482484 7 Li py + 36 0.417689 2 H pz 54 -0.403975 4 H px + 131 -0.401162 7 Li s 73 0.398605 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.914790D+00 + MO Center= -6.5D-03, -7.0D-01, -1.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.844785 1 Li s 55 0.751302 4 H py + 35 0.747239 2 H py 73 -0.671538 5 Li s + 131 -0.672764 7 Li s 38 -0.648986 2 H py + 58 -0.652198 4 H py 67 -0.618291 5 Li py + 125 -0.613033 7 Li py 126 -0.583692 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.972327D+00 + MO Center= 6.0D-03, -3.0D-01, 2.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.424492 2 H s 52 1.427902 4 H s + 65 -0.834200 5 Li s 123 -0.830093 7 Li s + 149 0.641286 8 H s 33 -0.624562 2 H s + 53 -0.625129 4 H s 42 0.595167 3 H s + 56 -0.548731 4 H pz 34 -0.538115 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.327968D+00 + MO Center= 1.8D-01, 8.8D-01, -1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.186352 5 Li s 123 2.849878 7 Li s + 60 -1.212355 5 Li s 118 -1.088031 7 Li s + 61 0.997470 5 Li s 119 0.897239 7 Li s + 86 -0.805688 5 Li dyy 80 -0.750565 5 Li dyy + 77 -0.733751 5 Li dxx 82 -0.734414 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.328908D+00 + MO Center= -1.6D-01, 9.2D-01, 1.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.239295 7 Li s 65 -2.909899 5 Li s + 118 -1.201135 7 Li s 60 1.075270 5 Li s + 119 0.970785 7 Li s 61 -0.866902 5 Li s + 141 -0.844398 7 Li dxx 144 -0.840517 7 Li dyy + 146 -0.842677 7 Li dzz 73 -0.790749 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.332261D+00 + MO Center= -2.6D-02, -1.3D+00, -3.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.074208 1 Li s 94 -3.057703 6 Li s + 1 -1.151607 1 Li s 89 1.148847 6 Li s + 2 0.955802 1 Li s 90 -0.954233 6 Li s + 27 -0.691394 1 Li dyy 21 -0.683464 1 Li dyy + 109 0.683170 6 Li dyy 115 0.684450 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.397218D+00 + MO Center= -2.0D-02, -1.3D+00, -2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.025699 1 Li s 94 3.038011 6 Li s + 1 -1.131502 1 Li s 89 -1.135249 6 Li s + 2 0.923656 1 Li s 90 0.926705 6 Li s + 24 -0.780642 1 Li dxx 29 -0.780425 1 Li dzz + 112 -0.783702 6 Li dxx 117 -0.783921 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.880362D+00 + MO Center= 4.7D-02, 1.8D+00, 5.5D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.348192 3 H s 148 -1.353074 8 H s + 149 -1.050187 8 H s 42 1.044038 3 H s + 47 0.943584 3 H px 154 0.945892 8 H px + 49 0.929104 3 H pz 156 0.931898 8 H pz + 44 -0.783467 3 H px 151 -0.784669 8 H px alpha - beta orbital overlaps @@ -30799,67 +48367,67 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 15 16 19 17 18 23 - overlap 0.876 0.845 0.972 0.858 0.975 0.980 0.882 0.783 0.870 0.852 + overlap 0.876 0.845 0.972 0.858 0.974 0.980 0.878 0.781 0.873 0.854 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 28 20 24 21 24 30 27 31 - overlap 0.647 0.605 0.988 0.970 0.582 0.619 0.685 0.832 0.687 0.944 + beta 21 22 28 20 24 21 24 30 26 31 + overlap 0.676 0.627 0.988 0.970 0.577 0.617 0.685 0.854 0.885 0.941 alpha 31 32 33 34 35 36 37 38 39 40 - beta 29 32 33 37 35 36 34 39 38 40 - overlap 0.856 0.881 0.967 0.937 0.927 0.968 0.963 0.750 0.743 0.940 + beta 29 32 33 36 35 37 34 39 38 40 + overlap 0.853 0.909 0.966 0.922 0.967 0.926 0.949 0.796 0.788 0.931 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 45 47 44 46 48 49 53 - overlap 0.943 0.976 0.939 0.855 0.861 0.853 0.946 0.846 0.972 0.843 + overlap 0.945 0.976 0.940 0.858 0.872 0.863 0.946 0.845 0.972 0.844 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 54 56 55 51 52 57 58 60 59 - overlap 0.926 0.989 0.685 0.984 0.727 0.935 0.957 0.967 0.819 0.799 + overlap 0.925 0.989 0.687 0.984 0.729 0.935 0.956 0.967 0.807 0.787 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 65 63 64 66 67 69 68 71 - overlap 0.883 0.970 0.964 0.980 0.871 0.968 0.818 0.771 0.967 0.977 + overlap 0.883 0.970 0.964 0.980 0.871 0.968 0.819 0.771 0.967 0.979 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 70 73 74 76 75 77 79 78 80 - overlap 0.904 0.975 0.982 0.915 0.989 0.930 0.938 0.983 0.815 0.821 + overlap 0.906 0.975 0.982 0.915 0.989 0.930 0.938 0.983 0.814 0.820 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 86 85 84 88 87 89 90 - overlap 0.910 0.997 0.952 0.996 0.931 0.920 0.935 0.991 0.887 0.994 + overlap 0.910 0.997 0.952 0.996 0.931 0.920 0.935 0.991 0.888 0.994 alpha 91 92 93 94 95 96 97 98 99 100 beta 96 91 92 93 94 95 97 98 99 100 - overlap 0.902 0.966 0.933 0.957 0.964 0.996 0.986 0.948 0.998 0.993 + overlap 0.902 0.966 0.933 0.956 0.963 0.996 0.986 0.948 0.998 0.993 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.999 0.995 0.994 0.992 0.992 0.997 0.999 0.969 0.968 0.998 + overlap 0.999 0.995 0.994 0.992 0.992 0.997 0.999 0.968 0.967 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 118 115 117 116 119 120 - overlap 0.997 0.951 0.947 0.956 0.857 0.884 0.913 0.747 0.994 0.948 + overlap 0.997 0.951 0.947 0.956 0.857 0.879 0.913 0.743 0.994 0.948 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 124 123 122 125 127 126 128 129 131 - overlap 0.976 0.961 0.988 0.890 0.963 0.923 0.969 0.962 0.992 0.993 + overlap 0.976 0.961 0.988 0.890 0.963 0.924 0.969 0.963 0.992 0.993 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 137 138 139 140 - overlap 0.988 0.993 0.997 0.998 0.998 0.999 0.990 0.902 0.922 0.831 + overlap 0.988 0.993 0.997 0.998 0.998 0.999 0.990 0.902 0.914 0.824 alpha 141 142 143 144 145 146 147 148 149 150 @@ -30879,13 +48447,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00875540 y = -0.25002978 z = -0.01022819 + x = -0.00875405 y = -0.25007810 z = -0.01022759 moments of inertia (a.u.) ------------------ - 351.644066819604 -1.360995744816 74.915569674534 - -1.360995744816 391.508248479194 -0.611256741933 - 74.915569674534 -0.611256741933 349.178695222923 + 351.647986609360 -1.361019872000 74.916592800477 + -1.361019872000 391.512894992865 -0.611504732900 + 74.916592800477 -0.611504732900 349.182165199188 Multipole analysis of the density --------------------------------- @@ -30894,16 +48462,16 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.010390 0.033048 0.039809 -0.062466 - 1 0 1 0 0.361917 0.334292 1.807087 -1.779462 - 1 0 0 1 0.008844 0.034862 0.046892 -0.072911 + 1 1 0 0 0.010382 0.033027 0.039807 -0.062452 + 1 0 1 0 0.361774 0.334551 1.807202 -1.779978 + 1 0 0 1 0.008836 0.034847 0.046894 -0.072904 - 2 2 0 0 -4.781916 -52.913911 -40.228227 88.360222 - 2 1 1 0 0.235334 -0.249152 -0.548531 1.033017 - 2 1 0 1 -6.854082 12.253112 17.344786 -36.451980 - 2 0 2 0 -5.326522 -48.064914 -41.015712 83.754105 - 2 0 1 1 0.189857 -0.122777 -0.423711 0.736345 - 2 0 0 2 -4.564501 -53.330150 -40.792458 89.558106 + 2 2 0 0 -4.781801 -52.914390 -40.228276 88.360866 + 2 1 1 0 0.235332 -0.249159 -0.548532 1.033024 + 2 1 0 1 -6.854620 12.252835 17.344706 -36.452161 + 2 0 2 0 -5.326083 -48.065224 -41.016037 83.755178 + 2 0 1 1 0.189868 -0.122839 -0.423769 0.736476 + 2 0 0 2 -4.564367 -53.330736 -40.792566 89.558936 Line search: step= 1.00 grad=-3.3D-04 hess= 3.2D-05 energy= -29.687493 mode=restrict @@ -30921,14 +48489,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13282064 -1.30212365 -1.12194317 - 2 h 1.0000 -1.10621123 -1.00558786 1.07941055 - 3 h 1.0000 -0.27554373 1.83912451 -0.26208628 - 4 h 1.0000 1.06632101 -0.99403897 -1.12726918 - 5 li 3.0000 1.60284659 0.88484354 -1.61183862 - 6 li 3.0000 1.08518658 -1.37338398 1.06082520 - 7 li 3.0000 -1.59011928 0.86718431 1.63327537 - 8 h 1.0000 0.37508720 1.79417420 0.37858561 + 1 li 3.0000 -1.13282215 -1.30216096 -1.12194758 + 2 h 1.0000 -1.10619222 -1.00555560 1.07938623 + 3 h 1.0000 -0.27556227 1.83918045 -0.26210322 + 4 h 1.0000 1.06629870 -0.99400893 -1.12725005 + 5 li 3.0000 1.60286062 0.88478922 -1.61184876 + 6 li 3.0000 1.08518945 -1.37342110 1.06082859 + 7 li 3.0000 -1.59012752 0.86713160 1.63329174 + 8 h 1.0000 0.37510189 1.79423742 0.37860252 Atomic Mass ----------- @@ -30937,13 +48505,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.8781321136 + Effective nuclear repulsion energy (a.u.) 18.8780439039 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0851642844 -2.1481789839 -0.0952477929 + -0.0851372370 -2.1488648196 -0.0952280852 NWChem DFT Module @@ -30977,9 +48545,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -31003,7 +48571,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -31015,1986 +48583,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 487.7 - Time prior to 1st pass: 487.7 + Time after variat. SCF: 34.5 + Time prior to 1st pass: 34.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000025153942 + Grid integrated density: 15.000025188194 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6879212927 -4.86D+01 6.65D-04 1.30D-04 492.2 + d= 0,ls=0.0,diis 1 -29.6879213022 -4.86D+01 6.63D-04 1.31D-04 34.8 1.71D-04 1.33D-04 - Grid integrated density: 15.000025105053 + Grid integrated density: 15.000025139316 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6879946077 -7.33D-05 5.44D-04 3.82D-05 496.7 - 5.30D-05 2.51D-05 - Grid integrated density: 15.000025311313 + d= 0,ls=0.0,diis 2 -29.6879947864 -7.35D-05 5.43D-04 3.82D-05 35.0 + 5.30D-05 2.52D-05 + Grid integrated density: 15.000025345939 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6880221946 -2.76D-05 2.33D-04 1.89D-05 501.1 - 1.36D-05 3.49D-06 - Grid integrated density: 15.000025239315 + d= 0,ls=0.0,diis 3 -29.6880224083 -2.76D-05 2.33D-04 1.89D-05 35.2 + 1.36D-05 3.50D-06 + Grid integrated density: 15.000025273723 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6880326316 -1.04D-05 3.74D-05 5.16D-07 505.5 + d= 0,ls=0.0,diis 4 -29.6880328675 -1.05D-05 3.73D-05 5.18D-07 35.5 5.12D-06 1.93D-07 - Grid integrated density: 15.000025241008 + Grid integrated density: 15.000025275423 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6880328408 -2.09D-07 3.20D-05 8.88D-08 510.0 - 2.32D-06 5.15D-08 - Grid integrated density: 15.000025245250 + d= 0,ls=0.0,diis 5 -29.6880330772 -2.10D-07 3.20D-05 8.87D-08 35.7 + 2.32D-06 5.14D-08 + Grid integrated density: 15.000025279671 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6880329427 -1.02D-07 1.57D-05 2.74D-08 514.5 - 1.48D-06 1.70D-08 - Grid integrated density: 15.000025248210 + d= 0,ls=0.0,diis 6 -29.6880331787 -1.01D-07 1.57D-05 2.75D-08 35.9 + 1.48D-06 1.71D-08 + Grid integrated density: 15.000025282632 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6880329909 -4.82D-08 3.29D-06 1.68D-09 518.9 - 6.26D-07 1.48D-09 + d= 0,ls=0.0,diis 7 -29.6880332270 -4.83D-08 3.31D-06 1.68D-09 36.2 + 6.28D-07 1.48D-09 - Total DFT energy = -29.688032990872 - One electron energy = -76.373150796776 - Coulomb energy = 33.630498212415 - Exchange-Corr. energy = -5.823512520114 - Nuclear repulsion energy = 18.878132113602 + Total DFT energy = -29.688033226992 + One electron energy = -76.373013062670 + Coulomb energy = 33.630444140115 + Exchange-Corr. energy = -5.823508208295 + Nuclear repulsion energy = 18.878043903859 - Numeric. integr. density = 15.000025248210 + Numeric. integr. density = 15.000025282632 - Total iterative time = 31.2s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787961D+00 + Vector 1 Occ=1.000000D+00 E=-1.787958D+00 MO Center= 1.6D+00, 8.9D-01, -1.6D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587091 5 Li s 61 0.433695 5 Li s + 65 0.103279 5 Li s 86 -0.042220 5 Li dyy + 83 -0.041395 5 Li dxx 88 -0.041473 5 Li dzz + 73 -0.026796 5 Li s 131 0.026725 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787884D+00 + Vector 2 Occ=1.000000D+00 E=-1.787881D+00 MO Center= -1.6D+00, 8.7D-01, 1.6D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587083 7 Li s 119 0.433737 7 Li s + 123 0.103128 7 Li s 144 -0.042132 7 Li dyy + 141 -0.041212 7 Li dxx 146 -0.041296 7 Li dzz + 73 0.028966 5 Li s 131 -0.029030 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763088D+00 + Vector 3 Occ=1.000000D+00 E=-1.763089D+00 MO Center= -8.9D-01, -1.3D+00, -8.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.554747 1 Li s 2 0.407264 1 Li s - 89 0.194664 6 Li s + 1 0.554684 1 Li s 2 0.407218 1 Li s + 89 0.194843 6 Li s 90 0.143847 6 Li s + 6 0.108103 1 Li s 24 -0.044580 1 Li dxx + 29 -0.044545 1 Li dzz 27 -0.043991 1 Li dyy + 94 0.038218 6 Li s 14 -0.027108 1 Li s Vector 4 Occ=1.000000D+00 E=-1.762883D+00 MO Center= 8.4D-01, -1.4D+00, 8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.554874 6 Li s 90 0.406669 6 Li s - 1 -0.195006 1 Li s + 89 0.554811 6 Li s 90 0.406623 6 Li s + 1 -0.195185 1 Li s 2 -0.142252 1 Li s + 94 0.108138 6 Li s 112 -0.046941 6 Li dxx + 117 -0.046806 6 Li dzz 115 -0.044556 6 Li dyy + 6 -0.037745 1 Li s 98 0.028374 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.253412D-01 + Vector 5 Occ=1.000000D+00 E=-4.253285D-01 MO Center= 4.8D-02, 1.7D+00, 5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242556 3 H s 148 0.241969 8 H s - 149 0.167316 8 H s 40 0.166270 3 H s - 42 0.165843 3 H s 147 0.166298 8 H s + 41 0.242557 3 H s 148 0.241970 8 H s + 149 0.167320 8 H s 40 0.166266 3 H s + 42 0.165848 3 H s 147 0.166294 8 H s + 65 0.081024 5 Li s 123 0.080955 7 Li s + 69 0.053505 5 Li s 127 0.053516 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.862374D-01 + Vector 6 Occ=1.000000D+00 E=-2.862394D-01 MO Center= -1.7D-02, -8.4D-01, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.214259 2 H s 52 0.214509 4 H s - 6 0.212783 1 Li s 94 0.211206 6 Li s - 31 0.169610 2 H s 51 0.169820 4 H s + 32 0.214259 2 H s 52 0.214510 4 H s + 6 0.212781 1 Li s 94 0.211205 6 Li s + 31 0.169612 2 H s 51 0.169822 4 H s + 65 0.115192 5 Li s 123 0.115101 7 Li s + 30 0.111361 2 H s 50 0.111483 4 H s - Vector 7 Occ=1.000000D+00 E=-2.550697D-01 + Vector 7 Occ=1.000000D+00 E=-2.550702D-01 MO Center= -1.9D-02, -8.7D-01, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252093 2 H s 52 -0.251891 4 H s - 31 0.190006 2 H s 51 -0.189837 4 H s - 65 -0.167996 5 Li s 123 0.168117 7 Li s + 32 0.252101 2 H s 52 -0.251898 4 H s + 31 0.190007 2 H s 51 -0.189838 4 H s + 65 -0.167991 5 Li s 123 0.168112 7 Li s + 30 0.122828 2 H s 50 -0.122710 4 H s + 97 0.067791 6 Li pz 9 0.067417 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.711015D-01 - MO Center= -2.9D-03, 6.2D-01, -4.4D-04, r^2= 8.8D+00 + Vector 8 Occ=1.000000D+00 E=-1.711000D-01 + MO Center= -2.9D-03, 6.2D-01, -4.2D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.619957 1 Li s 102 -0.614717 6 Li s - 150 -0.498727 8 H s 43 0.490303 3 H s - 10 0.386441 1 Li s 98 -0.385290 6 Li s - 149 -0.241128 8 H s 42 0.239018 3 H s - 94 -0.165864 6 Li s 6 0.164663 1 Li s + 14 0.619292 1 Li s 102 -0.614098 6 Li s + 150 -0.498662 8 H s 43 0.490249 3 H s + 10 0.386452 1 Li s 98 -0.385301 6 Li s + 149 -0.241123 8 H s 42 0.239015 3 H s + 94 -0.165868 6 Li s 6 0.164666 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.460067D-01 + Vector 9 Occ=0.000000D+00 E=-1.460048D-01 MO Center= 7.3D-02, 1.3D+00, 3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.377656 1 Li s 98 0.338275 6 Li s - 65 0.187775 5 Li s 123 0.184758 7 Li s - 14 0.162531 1 Li s + 10 0.377776 1 Li s 98 0.338409 6 Li s + 65 0.187798 5 Li s 123 0.184781 7 Li s + 14 0.161372 1 Li s 71 0.147555 5 Li py + 12 0.144710 1 Li py 129 0.144321 7 Li py + 100 0.135728 6 Li py 69 0.132110 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.431825D-01 + Vector 10 Occ=0.000000D+00 E=-1.431806D-01 MO Center= 1.0D-03, 1.8D+00, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.345854 5 Li s 127 -0.347364 7 Li s - 73 0.332532 5 Li s 131 -0.331608 7 Li s - 123 -0.236496 7 Li s 65 0.234482 5 Li s - 129 -0.178687 7 Li py 71 0.177739 5 Li py + 69 0.345658 5 Li s 127 -0.347162 7 Li s + 73 0.335895 5 Li s 131 -0.334982 7 Li s + 123 -0.236502 7 Li s 65 0.234487 5 Li s + 129 -0.178760 7 Li py 71 0.177813 5 Li py + 67 0.119271 5 Li py 125 -0.119772 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.215291D-01 - MO Center= -7.7D-02, -8.4D-01, -7.9D-02, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-1.215289D-01 + MO Center= -7.6D-02, -8.4D-01, -7.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.099314 6 Li s 14 1.088566 1 Li s - 73 -1.008547 5 Li s 131 -1.009671 7 Li s - 33 -0.582506 2 H s 53 -0.582876 4 H s - 98 0.577537 6 Li s 10 0.539737 1 Li s - 16 0.206962 1 Li py 104 0.207089 6 Li py + 102 1.102605 6 Li s 14 1.092626 1 Li s + 73 -1.012112 5 Li s 131 -1.013257 7 Li s + 33 -0.582342 2 H s 53 -0.582710 4 H s + 98 0.576975 6 Li s 10 0.539194 1 Li s + 16 0.207696 1 Li py 104 0.207900 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.140469D-01 + Vector 12 Occ=0.000000D+00 E=-1.140455D-01 MO Center= -4.1D-02, -2.1D+00, -5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.383892 1 Li py 100 0.384655 6 Li py - 43 -0.240181 3 H s 150 -0.199233 8 H s - 14 -0.164713 1 Li s + 12 0.384117 1 Li py 100 0.384866 6 Li py + 43 -0.240199 3 H s 150 -0.199286 8 H s + 14 -0.168081 1 Li s 102 -0.138254 6 Li s + 8 0.125998 1 Li py 70 -0.122721 5 Li px + 96 0.121912 6 Li py 130 -0.119115 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.134326D-01 + Vector 13 Occ=0.000000D+00 E=-1.134309D-01 MO Center= -5.2D-03, 2.6D-01, -2.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.228296 5 Li px 130 -0.227384 7 Li pz - 72 0.220610 5 Li pz 128 -0.221520 7 Li px - 66 0.193858 5 Li px 124 -0.191848 7 Li px - 126 -0.192620 7 Li pz 68 0.190858 5 Li pz + 70 0.228391 5 Li px 130 -0.227487 7 Li pz + 72 0.220726 5 Li pz 128 -0.221627 7 Li px + 66 0.193828 5 Li px 124 -0.191820 7 Li px + 126 -0.192599 7 Li pz 68 0.190838 5 Li pz + 97 -0.122593 6 Li pz 95 0.121903 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.100202D-01 + Vector 14 Occ=0.000000D+00 E=-1.100204D-01 MO Center= 2.8D-02, -1.0D+00, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.748027 6 Li s 14 1.702093 1 Li s - 150 0.991748 8 H s 43 -0.966965 3 H s - 149 0.344172 8 H s 42 -0.335142 3 H s - 98 -0.290987 6 Li s 10 0.279529 1 Li s - 94 -0.258865 6 Li s 6 0.256221 1 Li s + 102 -1.758353 6 Li s 14 1.711981 1 Li s + 150 0.991662 8 H s 43 -0.966859 3 H s + 149 0.344184 8 H s 42 -0.335173 3 H s + 98 -0.290842 6 Li s 10 0.279517 1 Li s + 94 -0.258889 6 Li s 6 0.256236 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.238642D-02 - MO Center= 7.3D-02, 2.4D+00, 5.4D-02, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.236886D-02 + MO Center= 7.3D-02, 2.3D+00, 5.4D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.025342 7 Li s 73 -2.012693 5 Li s - 14 1.961324 1 Li s 102 1.882412 6 Li s - 53 -0.636743 4 H s 33 -0.633317 2 H s - 71 -0.500398 5 Li py 129 -0.501426 7 Li py - 16 0.403873 1 Li py 43 0.396239 3 H s + 131 -2.030624 7 Li s 73 -2.017911 5 Li s + 14 1.964484 1 Li s 102 1.889773 6 Li s + 53 -0.638313 4 H s 33 -0.634866 2 H s + 71 -0.501613 5 Li py 129 -0.502631 7 Li py + 16 0.403940 1 Li py 43 0.398213 3 H s - Vector 16 Occ=0.000000D+00 E=-9.081134D-02 + Vector 16 Occ=0.000000D+00 E=-9.079978D-02 MO Center= -3.7D-02, -6.8D-01, -1.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.659398 5 Li s 131 -1.641595 7 Li s - 69 -0.835475 5 Li s 127 0.835581 7 Li s - 72 -0.460730 5 Li pz 128 0.455228 7 Li px - 130 -0.449296 7 Li pz 70 0.440903 5 Li px - 75 -0.389538 5 Li py 133 0.385670 7 Li py + 73 1.687351 5 Li s 131 -1.669495 7 Li s + 69 -0.836832 5 Li s 127 0.836977 7 Li s + 72 -0.461055 5 Li pz 128 0.455575 7 Li px + 130 -0.449617 7 Li pz 70 0.441191 5 Li px + 75 -0.390697 5 Li py 133 0.386751 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.924906D-02 - MO Center= 4.8D-02, 1.6D+00, 5.5D-02, r^2= 4.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.922856D-02 + MO Center= 5.1D-02, 1.6D+00, 5.8D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.036159 6 Li s 14 5.971758 1 Li s - 98 1.961628 6 Li s 10 -1.899020 1 Li s - 15 0.831093 1 Li px 17 0.822378 1 Li pz - 103 0.808642 6 Li px 104 -0.802403 6 Li py - 105 0.791563 6 Li pz 16 0.724161 1 Li py + 102 -6.122498 6 Li s 14 6.052358 1 Li s + 98 1.963079 6 Li s 10 -1.899630 1 Li s + 15 0.839424 1 Li px 17 0.830648 1 Li pz + 103 0.816734 6 Li px 104 -0.813975 6 Li py + 105 0.799489 6 Li pz 16 0.734265 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.461898D-02 - MO Center= -1.6D-02, 8.8D-01, -1.4D-02, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.458695D-02 + MO Center= -1.9D-02, 8.8D-01, -1.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.622331 5 Li s 131 2.617571 7 Li s - 14 -1.878711 1 Li s 102 -1.536245 6 Li s - 10 -1.293833 1 Li s 98 -1.267965 6 Li s - 69 -0.663305 5 Li s 127 -0.663576 7 Li s - 33 0.658344 2 H s 53 0.658481 4 H s + 73 2.635897 5 Li s 131 2.631307 7 Li s + 14 -1.879016 1 Li s 102 -1.560805 6 Li s + 10 -1.297763 1 Li s 98 -1.269293 6 Li s + 69 -0.672176 5 Li s 127 -0.672501 7 Li s + 33 0.661604 2 H s 53 0.661721 4 H s - Vector 19 Occ=0.000000D+00 E=-7.121830D-02 - MO Center= 2.8D-02, -6.8D-01, 1.7D-02, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.116940D-02 + MO Center= 2.8D-02, -6.9D-01, 1.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.962600 2 H s 53 -0.962799 4 H s - 69 0.804200 5 Li s 127 -0.799827 7 Li s - 130 0.745366 7 Li pz 70 -0.735668 5 Li px - 72 0.730727 5 Li pz 73 0.723755 5 Li s - 128 -0.718365 7 Li px 131 -0.715666 7 Li s + 33 0.968267 2 H s 53 -0.968509 4 H s + 69 0.805050 5 Li s 127 -0.800650 7 Li s + 130 0.748419 7 Li pz 70 -0.738686 5 Li px + 72 0.733716 5 Li pz 128 -0.721305 7 Li px + 73 0.681209 5 Li s 131 -0.673688 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.567327D-02 - MO Center= -8.1D-02, -2.6D+00, -9.4D-02, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.562977D-02 + MO Center= -8.2D-02, -2.6D+00, -9.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.481846 6 Li s 14 4.397108 1 Li s - 150 -2.329049 8 H s 43 2.308087 3 H s - 12 -0.843997 1 Li py 100 0.836967 6 Li py - 16 -0.715869 1 Li py 104 0.699792 6 Li py - 10 -0.689558 1 Li s 103 0.585483 6 Li px + 102 -4.624063 6 Li s 14 4.555231 1 Li s + 150 -2.337703 8 H s 43 2.316126 3 H s + 12 -0.847404 1 Li py 100 0.840676 6 Li py + 16 -0.701618 1 Li py 10 -0.684207 1 Li s + 104 0.685000 6 Li py 103 0.610150 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.506830D-02 - MO Center= -4.0D-02, 3.2D+00, -3.0D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.496575D-02 + MO Center= -3.6D-02, 3.2D+00, -2.6D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.292293 7 Li s 73 3.262996 5 Li s - 69 -1.526474 5 Li s 127 1.519774 7 Li s - 71 0.941538 5 Li py 129 -0.936842 7 Li py - 33 -0.852522 2 H s 53 0.854295 4 H s - 134 0.791602 7 Li pz 74 -0.778411 5 Li px + 131 -3.495692 7 Li s 73 3.466378 5 Li s + 69 -1.552425 5 Li s 127 1.545383 7 Li s + 71 0.953865 5 Li py 129 -0.948906 7 Li py + 33 -0.874546 2 H s 53 0.876663 4 H s + 134 0.821895 7 Li pz 74 -0.808016 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.319917D-02 - MO Center= -9.4D-02, -2.8D+00, -1.0D-01, r^2= 3.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.311154D-02 + MO Center= -9.4D-02, -2.7D+00, -1.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.842163 5 Li s 131 3.827989 7 Li s - 14 -3.367056 1 Li s 102 -3.275347 6 Li s - 69 1.440205 5 Li s 127 1.445897 7 Li s - 33 -1.264622 2 H s 53 -1.261524 4 H s - 10 -1.034073 1 Li s 98 -0.978805 6 Li s + 73 3.678643 5 Li s 131 3.662327 7 Li s + 14 -3.210696 1 Li s 102 -3.100622 6 Li s + 69 1.451176 5 Li s 127 1.457239 7 Li s + 33 -1.284862 2 H s 53 -1.281550 4 H s + 10 -1.030967 1 Li s 98 -0.975715 6 Li s - Vector 23 Occ=0.000000D+00 E=-6.155362D-02 - MO Center= 6.9D-02, 6.1D-01, 7.1D-02, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.145081D-02 + MO Center= 6.5D-02, 5.5D-01, 6.6D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.827138 7 Li px 76 0.813908 5 Li pz - 74 0.792611 5 Li px 134 -0.776714 7 Li pz - 105 -0.292932 6 Li pz 17 0.290684 1 Li pz - 15 -0.289227 1 Li px 103 0.289627 6 Li px - 124 0.166479 7 Li px 66 -0.164599 5 Li px + 132 -0.799888 7 Li px 76 0.787466 5 Li pz + 74 0.768752 5 Li px 134 -0.753026 7 Li pz + 105 -0.331457 6 Li pz 17 0.329224 1 Li pz + 15 -0.326858 1 Li px 103 0.327634 6 Li px + 124 0.167738 7 Li px 66 -0.165868 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.040123D-02 - MO Center= -4.7D-01, -2.0D+00, -4.8D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.030560D-02 + MO Center= -4.8D-01, -2.0D+00, -4.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.926966 1 Li s 73 -6.757621 5 Li s - 102 6.742116 6 Li s 131 -6.749350 7 Li s - 16 1.220740 1 Li py 75 1.185717 5 Li py - 133 1.176331 7 Li py 134 1.006269 7 Li pz - 74 0.995073 5 Li px 76 -0.677148 5 Li pz + 14 7.111470 1 Li s 73 -6.927165 5 Li s + 102 6.909090 6 Li s 131 -6.919009 7 Li s + 16 1.264702 1 Li py 75 1.210802 5 Li py + 133 1.201338 7 Li py 134 1.030989 7 Li pz + 74 1.021860 5 Li px 76 -0.696018 5 Li pz - Vector 25 Occ=0.000000D+00 E=-6.012142D-02 - MO Center= -7.0D-02, -1.3D+00, -1.0D-01, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-6.006274D-02 + MO Center= -7.0D-02, -1.2D+00, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.124078 1 Li pz 15 2.066859 1 Li px - 103 -2.048554 6 Li px 105 2.057052 6 Li pz - 74 1.262943 5 Li px 76 1.247058 5 Li pz - 132 -1.233268 7 Li px 134 -1.232003 7 Li pz - 13 -0.831333 1 Li pz 11 0.810889 1 Li px + 17 -2.104537 1 Li pz 15 2.048589 1 Li px + 103 -2.027580 6 Li px 105 2.036743 6 Li pz + 74 1.264445 5 Li px 76 1.245436 5 Li pz + 132 -1.230242 7 Li px 134 -1.235447 7 Li pz + 13 -0.837784 1 Li pz 11 0.817639 1 Li px - Vector 26 Occ=0.000000D+00 E=-5.983688D-02 - MO Center= 4.0D-01, -1.2D-01, 4.2D-01, r^2= 4.5D+01 + Vector 26 Occ=0.000000D+00 E=-5.977483D-02 + MO Center= 4.2D-01, -1.1D-01, 4.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.382180 6 Li py 16 -2.068973 1 Li py - 102 1.657915 6 Li s 43 -1.608702 3 H s - 150 1.572984 8 H s 131 -1.398863 7 Li s - 73 -1.391052 5 Li s 132 -1.286420 7 Li px - 76 -1.241571 5 Li pz 105 1.216569 6 Li pz + 104 2.376031 6 Li py 16 -2.051274 1 Li py + 102 1.791771 6 Li s 43 -1.622288 3 H s + 150 1.586278 8 H s 131 -1.412039 7 Li s + 73 -1.404588 5 Li s 132 -1.276615 7 Li px + 76 -1.231706 5 Li pz 105 1.187072 6 Li pz - Vector 27 Occ=0.000000D+00 E=-5.750406D-02 - MO Center= 1.2D-01, 1.8D+00, 1.4D-01, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.723202D-02 + MO Center= 1.1D-01, 1.7D+00, 1.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.330003 1 Li s 102 4.302974 6 Li s - 73 -4.248852 5 Li s 131 -4.229092 7 Li s - 98 2.391871 6 Li s 10 2.374118 1 Li s - 69 -1.256291 5 Li s 127 -1.258098 7 Li s - 75 1.214570 5 Li py 133 1.203780 7 Li py + 14 4.147421 1 Li s 102 4.066584 6 Li s + 73 -4.039631 5 Li s 131 -4.018475 7 Li s + 10 2.428425 1 Li s 98 2.440207 6 Li s + 69 -1.329337 5 Li s 127 -1.331083 7 Li s + 75 1.161817 5 Li py 133 1.151366 7 Li py - Vector 28 Occ=0.000000D+00 E=-4.892164D-02 - MO Center= -4.5D-02, -9.5D-01, -1.9D-02, r^2= 4.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.875684D-02 + MO Center= -5.1D-02, -9.4D-01, -1.4D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.298388 6 Li s 14 14.037799 1 Li s - 73 -13.905435 5 Li s 131 -13.514477 7 Li s - 104 3.510327 6 Li py 16 3.490674 1 Li py - 33 -2.526234 2 H s 53 -2.476889 4 H s - 98 2.400656 6 Li s 10 2.301591 1 Li s + 102 13.982929 6 Li s 14 13.826850 1 Li s + 73 -13.718568 5 Li s 131 -13.186632 7 Li s + 16 3.441663 1 Li py 104 3.452259 6 Li py + 33 -2.546640 2 H s 53 -2.481472 4 H s + 98 2.440338 6 Li s 10 2.342947 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.869537D-02 - MO Center= 5.1D-02, -8.1D-01, 1.5D-02, r^2= 4.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.858063D-02 + MO Center= 5.5D-02, -8.2D-01, 9.2D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.526774 7 Li s 73 15.125848 5 Li s - 127 -3.406843 7 Li s 69 3.366599 5 Li s - 133 2.301951 7 Li py 75 -2.269798 5 Li py - 103 -2.189105 6 Li px 105 2.173915 6 Li pz - 17 2.093703 1 Li pz 15 -2.038154 1 Li px + 131 -15.819764 7 Li s 73 15.315519 5 Li s + 127 -3.416537 7 Li s 69 3.363850 5 Li s + 133 2.320003 7 Li py 75 -2.277266 5 Li py + 103 -2.200849 6 Li px 105 2.177455 6 Li pz + 17 2.108227 1 Li pz 15 -2.042209 1 Li px - Vector 30 Occ=0.000000D+00 E=-4.424496D-02 - MO Center= 5.9D-02, -4.3D-01, 5.2D-02, r^2= 5.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.405749D-02 + MO Center= 4.8D-02, -4.1D-01, 4.2D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.230377 6 Li s 14 -5.131360 1 Li s - 150 3.110196 8 H s 43 -3.004619 3 H s - 103 -1.828809 6 Li px 105 -1.796900 6 Li pz - 15 -1.752778 1 Li px 17 -1.731252 1 Li pz - 10 -0.819373 1 Li s 98 0.740846 6 Li s + 102 5.316848 6 Li s 14 -4.418081 1 Li s + 150 3.101564 8 H s 43 -2.997041 3 H s + 103 -1.700124 6 Li px 105 -1.671052 6 Li pz + 15 -1.641659 1 Li px 17 -1.622037 1 Li pz + 10 -0.820032 1 Li s 74 0.751762 5 Li px - Vector 31 Occ=0.000000D+00 E=-4.359333D-02 - MO Center= -1.5D-02, 1.1D+00, -8.1D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.327709D-02 + MO Center= -5.8D-03, 1.1D+00, -6.6D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.041959 1 Li s 131 -13.661160 7 Li s - 73 -13.551824 5 Li s 102 13.493469 6 Li s - 75 3.120374 5 Li py 133 3.101888 7 Li py - 104 2.406974 6 Li py 16 2.345162 1 Li py - 15 1.360397 1 Li px 17 1.359068 1 Li pz + 14 13.861978 1 Li s 131 -13.485977 7 Li s + 73 -13.391780 5 Li s 102 13.335710 6 Li s + 75 3.087136 5 Li py 133 3.068785 7 Li py + 104 2.378696 6 Li py 16 2.317071 1 Li py + 15 1.329749 1 Li px 17 1.327900 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.263133D-02 - MO Center= -6.0D-02, -1.1D+00, 9.0D-03, r^2= 7.6D+01 + Vector 32 Occ=0.000000D+00 E=-4.219737D-02 + MO Center= -5.8D-02, -1.1D+00, 4.6D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.119352 5 Li s 131 -11.978161 7 Li s - 76 2.742264 5 Li pz 134 2.749359 7 Li pz - 74 -2.721366 5 Li px 132 -2.690840 7 Li px - 33 0.919502 2 H s 53 -0.907462 4 H s - 17 0.872471 1 Li pz 15 -0.867624 1 Li px + 73 11.280961 5 Li s 131 -11.156345 7 Li s + 76 2.584751 5 Li pz 134 2.588482 7 Li pz + 74 -2.561146 5 Li px 132 -2.536010 7 Li px + 33 0.950698 2 H s 53 -0.939812 4 H s + 17 0.809627 1 Li pz 15 -0.803973 1 Li px - Vector 33 Occ=0.000000D+00 E=-3.370027D-02 - MO Center= 5.3D-02, 3.2D-01, 5.2D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.317247D-02 + MO Center= 5.4D-02, 3.1D-01, 5.2D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.696896 6 Li s 14 47.268786 1 Li s - 15 6.382140 1 Li px 17 6.305047 1 Li pz - 103 6.297329 6 Li px 105 6.175924 6 Li pz - 104 -5.322307 6 Li py 16 4.820516 1 Li py - 132 2.811610 7 Li px 74 2.768375 5 Li px + 102 -46.216128 6 Li s 14 45.812669 1 Li s + 15 6.185753 1 Li px 17 6.110097 1 Li pz + 103 6.100236 6 Li px 105 5.984587 6 Li pz + 104 -5.192084 6 Li py 16 4.707563 1 Li py + 132 2.744281 7 Li px 74 2.709596 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.781123D-02 - MO Center= -4.7D-02, -1.8D+00, -6.3D-02, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.757017D-02 + MO Center= -5.5D-02, -1.7D+00, -5.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.074724 6 Li s 14 20.389765 1 Li s - 17 5.123095 1 Li pz 103 5.074641 6 Li px - 105 5.067523 6 Li pz 15 4.760554 1 Li px - 16 -3.355128 1 Li py 104 2.924181 6 Li py - 73 1.727002 5 Li s 74 -1.632779 5 Li px + 102 -20.374565 6 Li s 14 19.796211 1 Li s + 103 5.081793 6 Li px 17 4.894654 1 Li pz + 105 4.894051 6 Li pz 15 4.823837 1 Li px + 16 -3.406894 1 Li py 104 2.997682 6 Li py + 74 -1.411485 5 Li px 12 1.340625 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.773376D-02 - MO Center= 6.9D-01, 2.5D+00, 6.6D-01, r^2= 8.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.741568D-02 + MO Center= 1.7D-01, -1.9D-01, 1.5D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.222655 5 Li s 131 -27.184137 7 Li s - 134 6.079733 7 Li pz 74 -5.873549 5 Li px - 75 -4.517850 5 Li py 133 4.454362 7 Li py - 15 -4.325533 1 Li px 17 3.870654 1 Li pz - 76 3.715153 5 Li pz 132 -3.501849 7 Li px + 15 3.925461 1 Li px 105 3.928311 6 Li pz + 17 -3.814962 1 Li pz 103 -3.692700 6 Li px + 74 3.066680 5 Li px 134 -3.078554 7 Li pz + 132 -2.475175 7 Li px 76 2.365721 5 Li pz + 73 -1.370307 5 Li s 131 1.342222 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.766071D-02 - MO Center= -5.6D-01, 4.2D-01, -5.4D-01, r^2= 7.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.664508D-02 + MO Center= -6.3D-02, 2.8D+00, -9.6D-02, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.352065 5 Li s 131 -12.372518 7 Li s - 105 4.852664 6 Li pz 103 -4.735954 6 Li px - 132 -4.562804 7 Li px 76 4.523312 5 Li pz - 75 -2.283410 5 Li py 133 2.267010 7 Li py - 15 2.236714 1 Li px 17 -2.231369 1 Li pz + 73 28.535707 5 Li s 131 -28.453930 7 Li s + 76 5.417129 5 Li pz 132 -5.331985 7 Li px + 134 5.237978 7 Li pz 74 -5.137635 5 Li px + 75 -4.451546 5 Li py 133 4.377345 7 Li py + 105 2.641391 6 Li pz 103 -2.626412 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.666518D-02 - MO Center= -1.1D-01, -1.2D+00, -1.2D-01, r^2= 7.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.631345D-02 + MO Center= -7.0D-02, -7.2D-01, -7.4D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.518812 7 Li s 73 7.394897 5 Li s - 133 3.521026 7 Li py 75 -3.493775 5 Li py - 17 2.993524 1 Li pz 15 -2.931018 1 Li px - 105 2.506230 6 Li pz 103 -2.479263 6 Li px - 69 -2.409859 5 Li s 127 2.413532 7 Li s + 131 -12.023542 7 Li s 73 11.930087 5 Li s + 75 -4.238623 5 Li py 133 4.251447 7 Li py + 17 3.342459 1 Li pz 15 -3.279097 1 Li px + 105 2.976657 6 Li pz 103 -2.941090 6 Li px + 69 -2.454277 5 Li s 127 2.452863 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.515278D-02 - MO Center= 3.2D-03, 2.9D+00, 6.2D-02, r^2= 7.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.427592D-02 + MO Center= -1.8D-02, 2.7D+00, 4.4D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.631275 6 Li s 131 -9.778330 7 Li s - 73 -9.635365 5 Li s 14 8.892265 1 Li s - 69 4.106105 5 Li s 127 4.105964 7 Li s - 10 -2.601468 1 Li s 75 2.354326 5 Li py - 133 2.347229 7 Li py 76 -2.330115 5 Li pz + 102 8.425519 6 Li s 131 -7.209815 7 Li s + 73 -7.040332 5 Li s 14 5.894658 1 Li s + 69 4.150761 5 Li s 127 4.152920 7 Li s + 10 -2.201644 1 Li s 76 -2.010526 5 Li pz + 132 -2.018435 7 Li px 75 1.978644 5 Li py - Vector 39 Occ=0.000000D+00 E=-2.372596D-02 - MO Center= -1.1D-01, -2.7D+00, -1.2D-01, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.321464D-02 + MO Center= -1.1D-01, -2.5D+00, -1.1D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.318833 1 Li s 73 -22.552455 5 Li s - 131 -22.551765 7 Li s 102 22.136729 6 Li s - 104 5.140437 6 Li py 16 5.013846 1 Li py - 15 3.418759 1 Li px 17 3.383472 1 Li pz - 33 3.294739 2 H s 53 3.296810 4 H s + 14 24.368152 1 Li s 73 -23.721617 5 Li s + 131 -23.749942 7 Li s 102 23.465231 6 Li s + 104 5.349756 6 Li py 16 5.167421 1 Li py + 75 3.530745 5 Li py 133 3.493816 7 Li py + 15 3.448884 1 Li px 17 3.417009 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.885922D-02 - MO Center= 6.5D-03, -6.9D-01, 2.7D-03, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.861427D-02 + MO Center= 1.1D-02, -7.3D-01, 7.1D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 63.368579 1 Li s 102 -63.264126 6 Li s - 98 -10.806646 6 Li s 10 10.585307 1 Li s - 15 8.979938 1 Li px 17 8.860542 1 Li pz - 103 8.871130 6 Li px 105 8.704532 6 Li pz - 104 -5.283240 6 Li py 16 4.733321 1 Li py + 14 64.475546 1 Li s 102 -64.383830 6 Li s + 98 -10.818422 6 Li s 10 10.589414 1 Li s + 15 9.149785 1 Li px 17 9.027981 1 Li pz + 103 9.043036 6 Li px 105 8.872400 6 Li pz + 104 -5.364460 6 Li py 16 4.800373 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.600376D-02 + Vector 41 Occ=0.000000D+00 E=-1.581126D-02 MO Center= -3.2D-02, -2.8D+00, -4.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.917258 1 Li s 73 -12.675601 5 Li s - 131 -12.676375 7 Li s 102 12.321441 6 Li s - 69 -5.317006 5 Li s 127 -5.322396 7 Li s - 10 3.797700 1 Li s 98 3.651984 6 Li s - 100 3.061460 6 Li py 12 3.002382 1 Li py + 14 13.791002 1 Li s 73 -12.516666 5 Li s + 131 -12.516277 7 Li s 102 12.125762 6 Li s + 69 -5.291811 5 Li s 127 -5.297282 7 Li s + 10 3.818527 1 Li s 98 3.663632 6 Li s + 100 3.056530 6 Li py 12 2.998185 1 Li py - Vector 42 Occ=0.000000D+00 E= 2.409150D-03 - MO Center= 8.5D-02, 7.7D-01, 7.7D-02, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E= 2.528723D-03 + MO Center= 8.5D-02, 7.6D-01, 7.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.325718 5 Li s 131 3.280448 7 Li s - 14 -2.615702 1 Li s 102 -2.592731 6 Li s - 98 -2.470961 6 Li s 10 -2.021915 1 Li s - 43 -1.952914 3 H s 150 -1.881434 8 H s - 72 1.169996 5 Li pz 130 -1.174411 7 Li pz + 73 3.185702 5 Li s 131 3.142472 7 Li s + 14 -2.490075 1 Li s 98 -2.474645 6 Li s + 102 -2.433384 6 Li s 10 -2.036065 1 Li s + 43 -1.965324 3 H s 150 -1.891588 8 H s + 72 1.175316 5 Li pz 130 -1.180066 7 Li pz - Vector 43 Occ=0.000000D+00 E= 3.186215D-03 - MO Center= 9.0D-03, -1.6D-01, 7.5D-03, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.263822D-03 + MO Center= 8.6D-03, -1.6D-01, 7.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.805662 7 Li px 72 0.797653 5 Li pz - 70 0.769235 5 Li px 130 -0.761148 7 Li pz - 101 -0.736191 6 Li pz 15 0.726442 1 Li px - 17 -0.729541 1 Li pz 99 0.726095 6 Li px - 11 -0.720441 1 Li px 13 0.722038 1 Li pz + 128 -0.802961 7 Li px 72 0.795750 5 Li pz + 70 0.770747 5 Li px 130 -0.763419 7 Li pz + 101 -0.737022 6 Li pz 15 0.724981 1 Li px + 17 -0.727099 1 Li pz 99 0.727179 6 Li px + 11 -0.720018 1 Li px 13 0.721341 1 Li pz - Vector 44 Occ=0.000000D+00 E= 6.042188D-03 - MO Center= -9.5D-02, 7.4D-01, -5.1D-02, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 6.170250D-03 + MO Center= -9.3D-02, 7.5D-01, -5.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.210440 7 Li s 14 4.092726 1 Li s - 73 -4.013785 5 Li s 102 3.249105 6 Li s - 150 2.659552 8 H s 43 2.453209 3 H s - 33 -2.349835 2 H s 53 -2.319897 4 H s - 71 -2.055027 5 Li py 129 -2.056048 7 Li py + 131 -4.300499 7 Li s 14 4.219325 1 Li s + 73 -4.110102 5 Li s 102 3.314124 6 Li s + 150 2.646765 8 H s 43 2.444187 3 H s + 33 -2.359614 2 H s 53 -2.329472 4 H s + 71 -2.055491 5 Li py 129 -2.056221 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.926190D-03 - MO Center= 2.7D-02, 7.7D-01, -2.6D-03, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.105621D-03 + MO Center= 2.3D-02, 6.6D-01, -3.9D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.407763 5 Li s 131 -8.386291 7 Li s - 127 -2.935084 7 Li s 69 2.914058 5 Li s - 75 -2.516675 5 Li py 133 2.497414 7 Li py - 72 2.203949 5 Li pz 130 2.213576 7 Li pz - 70 -2.180149 5 Li px 128 -2.162205 7 Li px + 73 9.978591 5 Li s 131 -9.958376 7 Li s + 127 -2.676555 7 Li s 69 2.656430 5 Li s + 75 -2.642867 5 Li py 133 2.621328 7 Li py + 72 2.221368 5 Li pz 130 2.229730 7 Li pz + 70 -2.195378 5 Li px 128 -2.180369 7 Li px - Vector 46 Occ=0.000000D+00 E= 7.316960D-03 - MO Center= -2.4D-02, 8.9D-02, -1.8D-02, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 7.398120D-03 + MO Center= -2.2D-02, 1.9D-01, -1.6D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.951225 5 Li s 131 -14.948675 7 Li s - 33 -3.907408 2 H s 53 3.919323 4 H s - 134 2.401675 7 Li pz 74 -2.352967 5 Li px - 76 2.346589 5 Li pz 132 -2.309451 7 Li px - 69 -1.989097 5 Li s 127 1.984870 7 Li s + 73 13.838533 5 Li s 131 -13.835884 7 Li s + 33 -3.763041 2 H s 53 3.771995 4 H s + 134 2.345935 7 Li pz 69 -2.308773 5 Li s + 74 -2.301903 5 Li px 76 2.302088 5 Li pz + 127 2.306424 7 Li s 132 -2.266324 7 Li px - Vector 47 Occ=0.000000D+00 E= 8.350886D-03 - MO Center= 3.1D-02, -5.8D-01, 2.2D-02, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 8.476258D-03 + MO Center= 3.1D-02, -5.9D-01, 2.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -7.601668 6 Li s 10 7.557511 1 Li s - 99 2.910301 6 Li px 11 2.854236 1 Li px - 101 2.840030 6 Li pz 13 2.802202 1 Li pz - 43 2.280211 3 H s 102 1.887137 6 Li s - 150 -1.838098 8 H s 100 -1.481652 6 Li py + 98 -7.559918 6 Li s 10 7.517608 1 Li s + 99 2.894755 6 Li px 11 2.839113 1 Li px + 101 2.825253 6 Li pz 13 2.787894 1 Li pz + 43 2.282329 3 H s 102 2.247423 6 Li s + 150 -1.852582 8 H s 100 -1.475670 6 Li py - Vector 48 Occ=0.000000D+00 E= 2.007892D-02 - MO Center= -4.5D-03, -1.4D-01, -6.2D-03, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 2.013138D-02 + MO Center= -4.4D-03, -1.4D-01, -6.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.073383 1 Li s 102 13.001604 6 Li s - 73 -12.016500 5 Li s 131 -12.041578 7 Li s - 69 -6.562856 5 Li s 127 -6.560720 7 Li s - 33 4.182947 2 H s 53 4.174249 4 H s - 150 3.098166 8 H s 43 2.888306 3 H s + 14 13.137314 1 Li s 102 13.082877 6 Li s + 73 -12.089766 5 Li s 131 -12.115052 7 Li s + 69 -6.577008 5 Li s 127 -6.574980 7 Li s + 33 4.181630 2 H s 53 4.173066 4 H s + 150 3.108732 8 H s 43 2.899335 3 H s - Vector 49 Occ=0.000000D+00 E= 2.904290D-02 + Vector 49 Occ=0.000000D+00 E= 2.909872D-02 MO Center= 2.6D-02, -6.8D-01, 2.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.214875 5 Li s 131 -14.183065 7 Li s - 33 4.197730 2 H s 53 -4.215484 4 H s - 69 -3.891546 5 Li s 127 3.891310 7 Li s - 75 -2.041258 5 Li py 133 2.014908 7 Li py - 76 1.923920 5 Li pz 134 1.922363 7 Li pz + 73 14.304424 5 Li s 131 -14.272660 7 Li s + 33 4.194027 2 H s 53 -4.211810 4 H s + 69 -3.886505 5 Li s 127 3.886099 7 Li s + 75 -2.052559 5 Li py 133 2.026043 7 Li py + 76 1.937961 5 Li pz 134 1.936832 7 Li pz - Vector 50 Occ=0.000000D+00 E= 3.261280D-02 + Vector 50 Occ=0.000000D+00 E= 3.265402D-02 MO Center= 2.3D-01, 1.1D+00, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.522601 6 Li s 150 -6.234636 8 H s - 98 -5.748856 6 Li s 43 4.513516 3 H s - 14 -4.338737 1 Li s 131 -2.661211 7 Li s - 73 -2.604587 5 Li s 127 2.062847 7 Li s - 69 2.041584 5 Li s 149 1.822995 8 H s + 102 9.532425 6 Li s 150 -6.261863 8 H s + 98 -5.688306 6 Li s 43 4.534358 3 H s + 14 -4.284499 1 Li s 131 -2.694085 7 Li s + 73 -2.636505 5 Li s 127 2.073181 7 Li s + 69 2.051647 5 Li s 149 1.827783 8 H s - Vector 51 Occ=0.000000D+00 E= 3.463229D-02 + Vector 51 Occ=0.000000D+00 E= 3.465295D-02 MO Center= -1.8D-01, -8.0D-02, -1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.996815 1 Li s 14 -7.877810 1 Li s - 69 -7.527071 5 Li s 127 -7.532894 7 Li s - 73 5.635854 5 Li s 131 5.639785 7 Li s - 98 5.513345 6 Li s 43 4.964792 3 H s - 33 -4.239828 2 H s 53 -4.239175 4 H s + 10 7.966324 1 Li s 14 -7.905717 1 Li s + 69 -7.513208 5 Li s 127 -7.518944 7 Li s + 73 5.663160 5 Li s 131 5.667217 7 Li s + 98 5.524169 6 Li s 43 4.979966 3 H s + 33 -4.239663 2 H s 53 -4.238995 4 H s - Vector 52 Occ=0.000000D+00 E= 3.782856D-02 - MO Center= -2.7D-02, -3.4D-01, -3.9D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.790759D-02 + MO Center= -2.7D-02, -3.3D-01, -3.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.178705 1 Li pz 15 2.154673 1 Li px - 105 2.162350 6 Li pz 103 -2.123153 6 Li px - 11 -1.772102 1 Li px 13 1.771722 1 Li pz - 101 -1.770208 6 Li pz 99 1.733438 6 Li px - 74 1.596847 5 Li px 134 -1.554431 7 Li pz + 17 -2.186971 1 Li pz 15 2.163591 1 Li px + 105 2.172262 6 Li pz 103 -2.132196 6 Li px + 11 -1.773235 1 Li px 13 1.772206 1 Li pz + 101 -1.771322 6 Li pz 99 1.733687 6 Li px + 74 1.604265 5 Li px 134 -1.560929 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.913680D-02 - MO Center= -2.2D-02, 3.2D-01, -5.2D-03, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 3.918926D-02 + MO Center= -2.2D-02, 3.2D-01, -4.7D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.899736 1 Li s 102 -13.543031 6 Li s - 98 9.170218 6 Li s 10 -8.969402 1 Li s - 43 4.737071 3 H s 150 -4.640024 8 H s - 100 2.720118 6 Li py 12 -2.553361 1 Li py - 16 2.386210 1 Li py 104 -2.386748 6 Li py + 14 14.036480 1 Li s 102 -13.683943 6 Li s + 98 9.172475 6 Li s 10 -8.982528 1 Li s + 43 4.692158 3 H s 150 -4.601558 8 H s + 100 2.723060 6 Li py 12 -2.559949 1 Li py + 16 2.411359 1 Li py 104 -2.413917 6 Li py - Vector 54 Occ=0.000000D+00 E= 4.226629D-02 - MO Center= -3.5D-02, -7.1D-01, -4.1D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 4.232274D-02 + MO Center= -3.5D-02, -7.2D-01, -4.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.746563 5 Li s 127 -3.717590 7 Li s - 71 -2.072456 5 Li py 129 2.061971 7 Li py - 73 -1.489560 5 Li s 131 1.490772 7 Li s - 13 1.432039 1 Li pz 11 -1.410433 1 Li px - 101 1.378007 6 Li pz 99 -1.354065 6 Li px + 69 3.748292 5 Li s 127 -3.719195 7 Li s + 71 -2.073818 5 Li py 129 2.063312 7 Li py + 73 -1.548197 5 Li s 131 1.549266 7 Li s + 13 1.434303 1 Li pz 11 -1.412762 1 Li px + 101 1.381483 6 Li pz 99 -1.357577 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.716662D-02 + Vector 55 Occ=0.000000D+00 E= 4.725251D-02 MO Center= -5.5D-02, -2.0D+00, -6.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.041013 1 Li s 102 -32.043319 6 Li s - 98 7.104179 6 Li s 10 -6.951962 1 Li s - 15 5.250766 1 Li px 103 5.222049 6 Li px - 17 5.170849 1 Li pz 105 5.137986 6 Li pz - 99 -1.551081 6 Li px 101 -1.530691 6 Li pz + 14 32.259425 1 Li s 102 -32.258070 6 Li s + 98 7.114661 6 Li s 10 -6.968065 1 Li s + 15 5.286171 1 Li px 103 5.256617 6 Li px + 17 5.205814 1 Li pz 105 5.172010 6 Li pz + 99 -1.553092 6 Li px 101 -1.532683 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.255318D-02 + Vector 56 Occ=0.000000D+00 E= 5.260501D-02 MO Center= -4.0D-02, -1.3D+00, -4.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.506769 1 Li s 102 12.471774 6 Li s - 73 -12.161597 5 Li s 131 -12.147845 7 Li s - 69 9.625322 5 Li s 127 9.627313 7 Li s - 10 -7.000289 1 Li s 98 -6.808025 6 Li s - 33 -3.917410 2 H s 53 -3.922943 4 H s + 14 12.563006 1 Li s 102 12.566794 6 Li s + 73 -12.235988 5 Li s 131 -12.222570 7 Li s + 69 9.628743 5 Li s 127 9.630894 7 Li s + 10 -7.004432 1 Li s 98 -6.820095 6 Li s + 33 -3.915769 2 H s 53 -3.921213 4 H s - Vector 57 Occ=0.000000D+00 E= 6.176652D-02 - MO Center= -2.8D-03, 3.3D-01, -6.6D-04, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.189553D-02 + MO Center= -2.7D-03, 3.4D-01, -5.2D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.758461 5 Li s 131 -15.784479 7 Li s - 69 -5.112828 5 Li s 127 5.114478 7 Li s - 33 -4.691312 2 H s 53 4.688541 4 H s - 134 2.827825 7 Li pz 74 -2.772517 5 Li px - 76 2.720364 5 Li pz 132 -2.692655 7 Li px + 73 15.877149 5 Li s 131 -15.902831 7 Li s + 69 -5.120870 5 Li s 127 5.122198 7 Li s + 33 -4.692778 2 H s 53 4.689984 4 H s + 134 2.850220 7 Li pz 74 -2.794536 5 Li px + 76 2.742890 5 Li pz 132 -2.714896 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.278218D-02 - MO Center= -9.5D-03, 3.0D-01, -6.4D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.283895D-02 + MO Center= -9.4D-03, 3.0D-01, -6.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.739698 6 Li s 131 -5.159606 7 Li s - 73 -5.130053 5 Li s 14 4.744457 1 Li s - 33 4.672047 2 H s 53 4.685474 4 H s - 10 -3.274589 1 Li s 98 -2.922768 6 Li s - 104 1.239571 6 Li py 32 -1.124131 2 H s + 102 5.811332 6 Li s 131 -5.227668 7 Li s + 73 -5.197180 5 Li s 14 4.812045 1 Li s + 33 4.673110 2 H s 53 4.686640 4 H s + 10 -3.292426 1 Li s 98 -2.942125 6 Li s + 104 1.254656 6 Li py 32 -1.124844 2 H s - Vector 59 Occ=0.000000D+00 E= 7.992189D-02 - MO Center= 6.9D-02, -5.6D-01, 6.9D-02, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.997159D-02 + MO Center= 7.0D-02, -5.6D-01, 7.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.725914 1 Li s 69 -7.065909 5 Li s - 127 -7.080289 7 Li s 73 -6.076242 5 Li s - 131 -6.054487 7 Li s 10 3.083776 1 Li s - 33 2.970144 2 H s 53 2.956884 4 H s - 150 2.599368 8 H s 43 2.275997 3 H s + 14 13.994780 1 Li s 69 -7.058484 5 Li s + 127 -7.072800 7 Li s 73 -6.058050 5 Li s + 131 -6.036111 7 Li s 10 3.130509 1 Li s + 33 2.959915 2 H s 53 2.946688 4 H s + 150 2.607916 8 H s 43 2.260651 3 H s - Vector 60 Occ=0.000000D+00 E= 8.063931D-02 - MO Center= -7.4D-02, -5.9D-01, -7.5D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.066880D-02 + MO Center= -7.5D-02, -5.9D-01, -7.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.252866 6 Li s 14 -23.698365 1 Li s - 98 5.340231 6 Li s 10 -4.288890 1 Li s - 103 -3.482853 6 Li px 105 -3.415029 6 Li pz - 104 3.061767 6 Li py 15 -2.981985 1 Li px - 17 -2.948282 1 Li pz 99 -2.387753 6 Li px + 102 27.375734 6 Li s 14 -23.692444 1 Li s + 98 5.333912 6 Li s 10 -4.247199 1 Li s + 103 -3.502987 6 Li px 105 -3.434758 6 Li pz + 104 3.078269 6 Li py 15 -2.980559 1 Li px + 17 -2.946879 1 Li pz 99 -2.379982 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.338783D-01 + Vector 61 Occ=0.000000D+00 E= 1.338787D-01 MO Center= 1.7D-03, 6.5D-01, 4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.619769 5 Li dxy 145 -0.621401 7 Li dyz - 142 -0.590698 7 Li dxy 87 0.580598 5 Li dyz - 88 0.500010 5 Li dzz 141 -0.494664 7 Li dxx - 83 -0.469386 5 Li dxx 146 0.467980 7 Li dzz - 24 0.199048 1 Li dxx 112 0.198055 6 Li dxx + 84 0.619983 5 Li dxy 145 -0.621227 7 Li dyz + 142 -0.590888 7 Li dxy 87 0.580441 5 Li dyz + 88 0.499933 5 Li dzz 141 -0.494730 7 Li dxx + 83 -0.469439 5 Li dxx 146 0.467921 7 Li dzz + 24 0.198851 1 Li dxx 112 0.197861 6 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.344256D-01 + Vector 62 Occ=0.000000D+00 E= 1.344614D-01 MO Center= -1.0D-02, -3.6D-01, -1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.188415 1 Li s 73 -3.137486 5 Li s - 131 -3.142323 7 Li s 102 2.999947 6 Li s - 98 1.178521 6 Li s 6 -1.133003 1 Li s - 94 -1.119507 6 Li s 10 1.107456 1 Li s - 100 1.054821 6 Li py 12 1.021364 1 Li py + 14 3.193656 1 Li s 73 -3.143503 5 Li s + 131 -3.148354 7 Li s 102 3.006396 6 Li s + 98 1.175524 6 Li s 6 -1.133298 1 Li s + 94 -1.119781 6 Li s 10 1.104551 1 Li s + 100 1.053479 6 Li py 12 1.020091 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.532959D-01 + Vector 63 Occ=0.000000D+00 E= 1.532926D-01 MO Center= -2.6D-02, -6.4D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.162068 8 H s 43 2.117724 3 H s - 14 2.012299 1 Li s 102 -1.833056 6 Li s - 98 1.309988 6 Li s 149 -1.020377 8 H s - 42 0.979223 3 H s 10 -0.969068 1 Li s - 27 -0.758286 1 Li dyy 115 0.720080 6 Li dyy + 150 -2.161936 8 H s 43 2.117515 3 H s + 14 2.020831 1 Li s 102 -1.841380 6 Li s + 98 1.309855 6 Li s 149 -1.020240 8 H s + 42 0.978988 3 H s 10 -0.969017 1 Li s + 27 -0.758252 1 Li dyy 115 0.720051 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.559898D-01 + Vector 64 Occ=0.000000D+00 E= 1.559903D-01 MO Center= 6.5D-03, 2.7D-01, 6.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.840775 2 H s 53 -2.844697 4 H s - 73 -1.278647 5 Li s 131 1.282480 7 Li s - 69 0.946435 5 Li s 127 -0.947429 7 Li s - 85 -0.757590 5 Li dxz 143 0.751006 7 Li dxz - 87 0.568084 5 Li dyz 142 -0.567495 7 Li dxy + 33 2.841194 2 H s 53 -2.845107 4 H s + 73 -1.280348 5 Li s 131 1.284204 7 Li s + 69 0.946604 5 Li s 127 -0.947605 7 Li s + 85 -0.757526 5 Li dxz 143 0.750948 7 Li dxz + 87 0.568040 5 Li dyz 142 -0.567483 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.571864D-01 - MO Center= -4.5D-02, -5.0D-01, -4.7D-02, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.571892D-01 + MO Center= -4.5D-02, -5.0D-01, -4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.597883 1 Li dyz 25 0.586315 1 Li dxy - 116 0.551194 6 Li dyz 113 -0.544104 6 Li dxy - 84 0.531684 5 Li dxy 145 -0.521783 7 Li dyz - 9 0.476344 1 Li pz 7 -0.469118 1 Li px - 142 -0.464017 7 Li dxy 87 0.456974 5 Li dyz + 28 -0.597881 1 Li dyz 25 0.586312 1 Li dxy + 116 0.551246 6 Li dyz 113 -0.544154 6 Li dxy + 84 0.531598 5 Li dxy 145 -0.521686 7 Li dyz + 9 0.476287 1 Li pz 7 -0.469069 1 Li px + 142 -0.464079 7 Li dxy 87 0.457044 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.761487D-01 + Vector 66 Occ=0.000000D+00 E= 1.761525D-01 MO Center= 2.4D-02, -3.1D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.288769 2 H s 53 -2.286591 4 H s - 145 0.650302 7 Li dyz 84 -0.633076 5 Li dxy - 87 0.593988 5 Li dyz 142 -0.592017 7 Li dxy - 73 -0.570205 5 Li s 131 0.567218 7 Li s - 116 0.506538 6 Li dyz 113 -0.501486 6 Li dxy + 33 2.288655 2 H s 53 -2.286481 4 H s + 145 0.650318 7 Li dyz 84 -0.633092 5 Li dxy + 87 0.593998 5 Li dyz 142 -0.592025 7 Li dxy + 73 -0.567369 5 Li s 131 0.564375 7 Li s + 116 0.506522 6 Li dyz 113 -0.501468 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.953552D-01 + Vector 67 Occ=0.000000D+00 E= 1.953573D-01 MO Center= 1.3D-02, -6.8D-01, 9.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.341500 5 Li s 127 -4.335980 7 Li s - 10 4.043594 1 Li s 98 4.019679 6 Li s - 32 -1.752219 2 H s 52 -1.750213 4 H s - 43 1.531352 3 H s 73 1.322428 5 Li s - 100 1.320940 6 Li py 131 1.320594 7 Li s + 69 -4.342019 5 Li s 127 -4.336514 7 Li s + 10 4.044289 1 Li s 98 4.020415 6 Li s + 32 -1.751614 2 H s 52 -1.749614 4 H s + 43 1.531565 3 H s 73 1.328275 5 Li s + 100 1.321179 6 Li py 131 1.326442 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.090195D-01 + Vector 68 Occ=0.000000D+00 E= 2.090316D-01 MO Center= 2.6D-02, -8.5D-01, 6.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.363150 6 Li s 10 2.329037 1 Li s - 69 -1.961340 5 Li s 32 -1.942209 2 H s - 52 -1.928527 4 H s 127 -1.903014 7 Li s - 71 0.987552 5 Li py 129 0.978152 7 Li py - 26 0.860809 1 Li dxz 67 -0.830399 5 Li py + 98 2.365581 6 Li s 10 2.331453 1 Li s + 69 -1.963590 5 Li s 32 -1.942380 2 H s + 52 -1.928770 4 H s 127 -1.905560 7 Li s + 71 0.987976 5 Li py 129 0.978593 7 Li py + 26 0.860695 1 Li dxz 67 -0.830418 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.121589D-01 + Vector 69 Occ=0.000000D+00 E= 2.121793D-01 MO Center= 1.8D-03, 7.3D-01, 2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.801119 7 Li s 69 2.749480 5 Li s - 53 1.765541 4 H s 33 -1.750845 2 H s - 143 1.399221 7 Li dxz 85 -1.389987 5 Li dxz - 130 1.323484 7 Li pz 70 -1.288950 5 Li px - 72 1.295245 5 Li pz 128 -1.288256 7 Li px + 127 -2.801995 7 Li s 69 2.750550 5 Li s + 53 1.764852 4 H s 33 -1.750204 2 H s + 143 1.399234 7 Li dxz 85 -1.390027 5 Li dxz + 130 1.323835 7 Li pz 70 -1.289347 5 Li px + 72 1.295629 5 Li pz 128 -1.288595 7 Li px - Vector 70 Occ=0.000000D+00 E= 2.195617D-01 + Vector 70 Occ=0.000000D+00 E= 2.195648D-01 MO Center= -2.9D-02, -9.1D-01, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.846957 1 Li dxx 112 0.851144 6 Li dxx - 117 -0.850495 6 Li dzz 29 -0.842729 1 Li dzz - 28 0.391996 1 Li dyz 25 -0.377365 1 Li dxy - 146 -0.342344 7 Li dzz 83 0.336653 5 Li dxx - 88 -0.332198 5 Li dzz 141 0.326654 7 Li dxx + 24 0.846948 1 Li dxx 112 0.851151 6 Li dxx + 117 -0.850490 6 Li dzz 29 -0.842711 1 Li dzz + 28 0.391981 1 Li dyz 25 -0.377346 1 Li dxy + 146 -0.342367 7 Li dzz 83 0.336658 5 Li dxx + 88 -0.332215 5 Li dzz 141 0.326653 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.243729D-01 - MO Center= 4.7D-03, 1.7D-01, 7.8D-03, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.243798D-01 + MO Center= 4.7D-03, 1.8D-01, 7.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.447326 2 H s 53 3.451261 4 H s - 32 2.428632 2 H s 52 2.429389 4 H s - 69 -2.154259 5 Li s 127 -2.149476 7 Li s - 102 1.856700 6 Li s 98 -1.684786 6 Li s - 73 -1.273691 5 Li s 131 -1.272801 7 Li s + 33 3.448116 2 H s 53 3.452052 4 H s + 32 2.429221 2 H s 52 2.429976 4 H s + 69 -2.154457 5 Li s 127 -2.149680 7 Li s + 102 1.858691 6 Li s 98 -1.686004 6 Li s + 73 -1.274474 5 Li s 131 -1.273670 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.290778D-01 + Vector 72 Occ=0.000000D+00 E= 2.290821D-01 MO Center= -2.3D-02, -1.5D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.543393 1 Li s 102 -3.023655 6 Li s - 10 -2.143078 1 Li s 98 1.709685 6 Li s - 7 -1.313691 1 Li px 9 -1.295709 1 Li pz - 43 1.302141 3 H s 150 -1.132490 8 H s - 6 -1.126601 1 Li s 95 -1.104074 6 Li px + 14 3.545639 1 Li s 102 -3.025142 6 Li s + 10 -2.143339 1 Li s 98 1.709484 6 Li s + 7 -1.313491 1 Li px 43 1.302026 3 H s + 9 -1.295508 1 Li pz 150 -1.132214 8 H s + 6 -1.126373 1 Li s 95 -1.103761 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.441536D-01 + Vector 73 Occ=0.000000D+00 E= 2.441551D-01 MO Center= -4.2D-02, -1.8D-01, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.145222 1 Li s 98 -1.798167 6 Li s - 102 -1.415271 6 Li s 149 1.402997 8 H s - 42 -1.320288 3 H s 43 -1.042818 3 H s - 14 0.989196 1 Li s 94 0.947120 6 Li s - 150 0.931903 8 H s 11 0.908354 1 Li px + 10 2.145084 1 Li s 98 -1.797850 6 Li s + 102 -1.410591 6 Li s 149 1.402668 8 H s + 42 -1.320017 3 H s 43 -1.042522 3 H s + 14 0.983377 1 Li s 94 0.947273 6 Li s + 150 0.931757 8 H s 11 0.908442 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.712746D-01 - MO Center= 1.8D-03, 2.3D-01, 2.8D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.712763D-01 + MO Center= 1.8D-03, 2.3D-01, 2.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.190703 5 Li s 131 -2.187670 7 Li s - 14 2.139779 1 Li s 42 -1.828626 3 H s - 102 1.761644 6 Li s 65 1.740592 5 Li s - 123 1.739552 7 Li s 33 -1.686110 2 H s - 53 -1.691338 4 H s 149 -1.691373 8 H s + 73 -2.193850 5 Li s 131 -2.190846 7 Li s + 14 2.142903 1 Li s 42 -1.828556 3 H s + 102 1.764740 6 Li s 65 1.740002 5 Li s + 123 1.738971 7 Li s 33 -1.687105 2 H s + 53 -1.692311 4 H s 149 -1.691349 8 H s - Vector 75 Occ=0.000000D+00 E= 2.908923D-01 + Vector 75 Occ=0.000000D+00 E= 2.908990D-01 MO Center= 3.2D-02, -6.0D-01, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.187659 5 Li s 131 -4.004572 7 Li s - 127 3.457504 7 Li s 69 -3.401658 5 Li s - 52 2.144733 4 H s 32 -1.980885 2 H s - 65 -1.915298 5 Li s 123 1.872092 7 Li s - 67 1.695283 5 Li py 125 -1.596695 7 Li py + 73 4.194676 5 Li s 131 -4.011625 7 Li s + 127 3.458249 7 Li s 69 -3.402625 5 Li s + 52 2.144347 4 H s 32 -1.980768 2 H s + 65 -1.915023 5 Li s 123 1.871846 7 Li s + 67 1.695191 5 Li py 125 -1.596749 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.914411D-01 - MO Center= -5.0D-02, 2.7D-01, 6.8D-02, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.914475D-01 + MO Center= -5.0D-02, 2.7D-01, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.944174 1 Li s 131 -2.935159 7 Li s - 102 2.672867 6 Li s 73 -2.639026 5 Li s - 32 -2.431118 2 H s 52 -2.279647 4 H s - 53 1.902955 4 H s 33 1.807086 2 H s - 145 1.507237 7 Li dyz 142 -1.479724 7 Li dxy + 14 2.948899 1 Li s 131 -2.940123 7 Li s + 102 2.678089 6 Li s 73 -2.644098 5 Li s + 32 -2.431820 2 H s 52 -2.280685 4 H s + 53 1.902396 4 H s 33 1.806704 2 H s + 145 1.507405 7 Li dyz 142 -1.479842 7 Li dxy - Vector 77 Occ=0.000000D+00 E= 2.998540D-01 + Vector 77 Occ=0.000000D+00 E= 2.998604D-01 MO Center= -2.5D-03, -3.2D-01, -6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.552708 1 Li s 98 -6.553666 6 Li s - 14 -5.597775 1 Li s 102 5.596783 6 Li s - 7 2.010719 1 Li px 9 1.982748 1 Li pz - 95 1.982366 6 Li px 97 1.946152 6 Li pz - 94 -1.754405 6 Li s 6 1.741126 1 Li s + 10 6.552509 1 Li s 98 -6.553586 6 Li s + 14 -5.611193 1 Li s 102 5.610960 6 Li s + 7 2.010086 1 Li px 9 1.982121 1 Li pz + 95 1.981748 6 Li px 97 1.945542 6 Li pz + 94 -1.753850 6 Li s 6 1.740611 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.233825D-01 + Vector 78 Occ=0.000000D+00 E= 3.233983D-01 MO Center= 3.3D-02, 1.1D+00, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.096086 1 Li s 73 -2.893028 5 Li s - 131 -2.813788 7 Li s 102 2.288085 6 Li s - 43 1.996486 3 H s 149 -1.983022 8 H s - 42 -1.942876 3 H s 127 -1.909308 7 Li s - 150 1.915468 8 H s 69 -1.892188 5 Li s + 14 3.096058 1 Li s 73 -2.892345 5 Li s + 131 -2.812964 7 Li s 102 2.286483 6 Li s + 43 1.997335 3 H s 149 -1.982790 8 H s + 42 -1.942660 3 H s 127 -1.911102 7 Li s + 150 1.916233 8 H s 69 -1.893964 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.254215D-01 + Vector 79 Occ=0.000000D+00 E= 3.254250D-01 MO Center= 1.8D-01, -3.0D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.603307 2 H s 52 -4.616329 4 H s - 131 3.908851 7 Li s 73 -3.852289 5 Li s - 123 -1.935408 7 Li s 65 1.918979 5 Li s - 67 -1.798058 5 Li py 125 1.800779 7 Li py - 112 -1.313983 6 Li dxx 117 1.318355 6 Li dzz + 32 4.604237 2 H s 52 -4.617248 4 H s + 131 3.911109 7 Li s 73 -3.854455 5 Li s + 123 -1.935972 7 Li s 65 1.919494 5 Li s + 67 -1.798620 5 Li py 125 1.801360 7 Li py + 112 -1.314056 6 Li dxx 117 1.318445 6 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.262426D-01 - MO Center= -2.1D-01, -5.4D-01, -2.0D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.262465D-01 + MO Center= -2.1D-01, -5.5D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.997786 2 H s 52 -1.999579 4 H s - 131 1.740822 7 Li s 73 -1.732115 5 Li s - 28 -1.095752 1 Li dyz 25 1.086932 1 Li dxy - 29 -0.999739 1 Li dzz 24 0.992096 1 Li dxx - 116 0.890582 6 Li dyz 113 -0.880468 6 Li dxy + 32 1.997259 2 H s 52 -1.999032 4 H s + 73 -1.732685 5 Li s 131 1.741245 7 Li s + 28 -1.095766 1 Li dyz 25 1.086952 1 Li dxy + 29 -0.999639 1 Li dzz 24 0.991973 1 Li dxx + 116 0.890778 6 Li dyz 113 -0.880663 6 Li dxy - Vector 81 Occ=0.000000D+00 E= 3.468850D-01 + Vector 81 Occ=0.000000D+00 E= 3.469022D-01 MO Center= -1.5D-02, -8.0D-01, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.616769 1 Li s 102 -18.692385 6 Li s - 7 -3.400405 1 Li px 95 -3.400749 6 Li px - 9 -3.341674 1 Li pz 97 -3.343159 6 Li pz - 26 -3.068942 1 Li dxz 114 3.078119 6 Li dxz - 15 2.712152 1 Li px 17 2.671585 1 Li pz + 14 18.641432 1 Li s 102 -18.717491 6 Li s + 7 -3.400438 1 Li px 95 -3.400769 6 Li px + 9 -3.341709 1 Li pz 97 -3.343177 6 Li pz + 26 -3.069249 1 Li dxz 114 3.078414 6 Li dxz + 15 2.716047 1 Li px 17 2.675413 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.534736D-01 + Vector 82 Occ=0.000000D+00 E= 3.534870D-01 MO Center= 1.2D-02, 9.4D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.968263 5 Li s 131 -5.969789 7 Li s - 65 -2.425730 5 Li s 123 2.419344 7 Li s - 32 1.929492 2 H s 52 -1.929551 4 H s - 86 1.708400 5 Li dyy 144 -1.706834 7 Li dyy - 69 -1.541708 5 Li s 127 1.534296 7 Li s + 73 5.971783 5 Li s 131 -5.973300 7 Li s + 65 -2.425655 5 Li s 123 2.419291 7 Li s + 32 1.929682 2 H s 52 -1.929743 4 H s + 86 1.708568 5 Li dyy 144 -1.707017 7 Li dyy + 69 -1.541987 5 Li s 127 1.534591 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.660669D-01 + Vector 83 Occ=0.000000D+00 E= 3.660718D-01 MO Center= 2.6D-02, 1.5D+00, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.308715 5 Li s 127 4.308689 7 Li s - 65 2.817486 5 Li s 123 2.818934 7 Li s - 43 -2.478861 3 H s 150 -2.474733 8 H s - 149 2.225349 8 H s 42 2.124981 3 H s - 98 -1.998513 6 Li s 10 -1.895721 1 Li s + 69 4.310217 5 Li s 127 4.310177 7 Li s + 65 2.817388 5 Li s 123 2.818817 7 Li s + 43 -2.479600 3 H s 150 -2.475428 8 H s + 149 2.225352 8 H s 42 2.124958 3 H s + 98 -1.999043 6 Li s 10 -1.896273 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.849338D-01 - MO Center= -3.7D-02, -1.2D+00, -4.3D-02, r^2= 8.8D+00 + Vector 84 Occ=0.000000D+00 E= 3.849416D-01 + MO Center= -3.7D-02, -1.2D+00, -4.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.222718 1 Li s 102 -12.987427 6 Li s - 15 1.577253 1 Li px 17 1.560710 1 Li pz - 104 -1.525887 6 Li py 103 1.506528 6 Li px - 16 1.476457 1 Li py 105 1.474934 6 Li pz - 7 -1.443832 1 Li px 9 -1.421939 1 Li pz + 14 13.243289 1 Li s 102 -13.007481 6 Li s + 15 1.580039 1 Li px 17 1.563445 1 Li pz + 104 -1.527927 6 Li py 103 1.509187 6 Li px + 16 1.478436 1 Li py 105 1.477517 6 Li pz + 7 -1.444906 1 Li px 9 -1.422964 1 Li pz - Vector 85 Occ=0.000000D+00 E= 3.878756D-01 - MO Center= 1.1D-02, 2.1D-02, -7.2D-03, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.878886D-01 + MO Center= 1.1D-02, 2.1D-02, -6.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.146503 7 Li s 73 5.105716 5 Li s - 32 1.926230 2 H s 52 -1.934565 4 H s - 67 -0.994335 5 Li py 75 -0.991151 5 Li py - 125 0.986733 7 Li py 133 0.989055 7 Li py - 9 -0.890839 1 Li pz 97 -0.892414 6 Li pz + 131 -5.150963 7 Li s 73 5.111688 5 Li s + 32 1.925714 2 H s 52 -1.933857 4 H s + 67 -0.993961 5 Li py 75 -0.992532 5 Li py + 125 0.986811 7 Li py 133 0.990220 7 Li py + 9 -0.890766 1 Li pz 97 -0.892416 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.883427D-01 + Vector 86 Occ=0.000000D+00 E= 3.883522D-01 MO Center= -3.0D-02, -9.8D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.449624 6 Li s 14 5.871319 1 Li s - 73 -5.843758 5 Li s 131 -5.801614 7 Li s - 6 -2.496016 1 Li s 94 -2.422857 6 Li s - 10 -1.779369 1 Li s 125 -1.703033 7 Li py - 67 -1.694280 5 Li py 98 -1.675604 6 Li s + 102 6.456728 6 Li s 14 5.874533 1 Li s + 73 -5.848112 5 Li s 131 -5.807364 7 Li s + 6 -2.495923 1 Li s 94 -2.422887 6 Li s + 10 -1.780545 1 Li s 125 -1.702896 7 Li py + 67 -1.694416 5 Li py 98 -1.676798 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.056926D-01 - MO Center= 6.9D-02, -1.6D+00, 3.7D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.056964D-01 + MO Center= 6.9D-02, -1.6D+00, 3.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.189854 6 Li s 94 3.037379 6 Li s - 10 -2.927501 1 Li s 102 -2.772669 6 Li s - 6 -2.743706 1 Li s 14 2.501936 1 Li s - 112 -1.897267 6 Li dxx 117 -1.889775 6 Li dzz - 24 1.740900 1 Li dxx 29 1.739579 1 Li dzz + 98 3.189038 6 Li s 94 3.037006 6 Li s + 10 -2.928222 1 Li s 102 -2.775905 6 Li s + 6 -2.744491 1 Li s 14 2.506004 1 Li s + 112 -1.897080 6 Li dxx 117 -1.889610 6 Li dzz + 24 1.741326 1 Li dxx 29 1.739973 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.063210D-01 - MO Center= -3.8D-02, 7.3D-01, 1.9D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.063281D-01 + MO Center= -3.7D-02, 7.3D-01, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.916796 7 Li px 68 0.880314 5 Li pz - 66 0.869848 5 Li px 126 -0.869138 7 Li pz - 120 0.654368 7 Li px 62 -0.634326 5 Li px - 122 0.631700 7 Li pz 64 -0.628259 5 Li pz - 130 0.559096 7 Li pz 128 0.549890 7 Li px + 124 -0.916702 7 Li px 68 0.880335 5 Li pz + 66 0.869925 5 Li px 126 -0.869049 7 Li pz + 120 0.654325 7 Li px 62 -0.634400 5 Li px + 122 0.631657 7 Li pz 64 -0.628274 5 Li pz + 130 0.559217 7 Li pz 128 0.549898 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.082393D-01 - MO Center= -5.7D-02, -5.2D-01, -5.0D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.082436D-01 + MO Center= -5.6D-02, -5.2D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.903750 5 Li s 127 4.907994 7 Li s - 10 -3.291923 1 Li s 98 -3.045371 6 Li s - 6 -2.441716 1 Li s 94 -2.192161 6 Li s - 150 -2.091432 8 H s 32 2.051342 2 H s - 52 2.057356 4 H s 14 1.910127 1 Li s + 69 4.903248 5 Li s 127 4.907491 7 Li s + 10 -3.291010 1 Li s 98 -3.046207 6 Li s + 6 -2.440908 1 Li s 94 -2.192881 6 Li s + 150 -2.091118 8 H s 32 2.051281 2 H s + 52 2.057309 4 H s 14 1.910227 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.136735D-01 + Vector 90 Occ=0.000000D+00 E= 4.136858D-01 MO Center= -1.3D-02, -7.5D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.194313 2 H s 52 -3.186230 4 H s - 73 1.838026 5 Li s 131 -1.838661 7 Li s - 9 -1.817799 1 Li pz 97 -1.810081 6 Li pz - 7 1.787587 1 Li px 95 1.780989 6 Li px - 33 -1.533042 2 H s 53 1.521280 4 H s + 32 3.194199 2 H s 52 -3.186108 4 H s + 73 1.840787 5 Li s 131 -1.841431 7 Li s + 9 -1.817952 1 Li pz 97 -1.810215 6 Li pz + 7 1.787728 1 Li px 95 1.781111 6 Li px + 33 -1.532911 2 H s 53 1.521148 4 H s - Vector 91 Occ=0.000000D+00 E= 4.183305D-01 - MO Center= 2.5D-02, 1.9D+00, 3.6D-02, r^2= 6.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.183268D-01 + MO Center= 2.5D-02, 1.9D+00, 3.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.960677 3 H s 149 -4.641362 8 H s - 43 -4.424434 3 H s 150 3.929594 8 H s - 102 -1.451973 6 Li s 41 -1.130859 3 H s - 14 1.111965 1 Li s 148 1.061902 8 H s - 7 -0.763799 1 Li px 9 -0.750045 1 Li pz + 42 4.960356 3 H s 149 -4.641405 8 H s + 43 -4.424372 3 H s 150 3.929330 8 H s + 102 -1.456928 6 Li s 41 -1.130885 3 H s + 14 1.117307 1 Li s 148 1.061939 8 H s + 7 -0.763798 1 Li px 9 -0.750043 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.261855D-01 + Vector 92 Occ=0.000000D+00 E= 4.261954D-01 MO Center= 6.5D-02, -8.3D-01, 5.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.241730 6 Li s 73 -1.962030 5 Li s - 131 -1.958443 7 Li s 14 1.651589 1 Li s - 96 -1.300054 6 Li py 69 1.177143 5 Li s - 127 1.176070 7 Li s 149 -1.118399 8 H s - 8 -1.096329 1 Li py 68 0.805928 5 Li pz + 102 2.245493 6 Li s 73 -1.965031 5 Li s + 131 -1.961408 7 Li s 14 1.653893 1 Li s + 96 -1.300219 6 Li py 69 1.177206 5 Li s + 127 1.176129 7 Li s 149 -1.117383 8 H s + 8 -1.096427 1 Li py 68 0.805717 5 Li pz - Vector 93 Occ=0.000000D+00 E= 4.478248D-01 + Vector 93 Occ=0.000000D+00 E= 4.478331D-01 MO Center= -1.1D-01, -1.1D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.517582 6 Li s 14 4.407408 1 Li s - 8 -2.026137 1 Li py 26 1.750643 1 Li dxz - 96 1.744928 6 Li py 114 -1.742183 6 Li dxz - 6 1.313315 1 Li s 66 -1.230328 5 Li px - 43 -1.213485 3 H s 126 -1.213242 7 Li pz + 102 -4.524133 6 Li s 14 4.413820 1 Li s + 8 -2.026120 1 Li py 26 1.750389 1 Li dxz + 96 1.744974 6 Li py 114 -1.741948 6 Li dxz + 6 1.313273 1 Li s 66 -1.230378 5 Li px + 43 -1.213306 3 H s 126 -1.213277 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.588212D-01 - MO Center= -7.7D-03, -9.6D-01, -2.7D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.588282D-01 + MO Center= -7.8D-03, -9.6D-01, -2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.395976 4 H s 33 4.368928 2 H s - 52 -3.864428 4 H s 32 -3.834029 2 H s - 14 2.229653 1 Li s 102 1.990608 6 Li s - 131 -1.959465 7 Li s 73 -1.940266 5 Li s - 10 -1.787895 1 Li s 98 -1.776997 6 Li s + 53 4.396401 4 H s 33 4.369412 2 H s + 52 -3.864660 4 H s 32 -3.834324 2 H s + 14 2.232685 1 Li s 102 1.993569 6 Li s + 131 -1.962363 7 Li s 73 -1.943105 5 Li s + 10 -1.788428 1 Li s 98 -1.777448 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.658032D-01 + Vector 95 Occ=0.000000D+00 E= 4.658089D-01 MO Center= -2.6D-02, -1.1D+00, -1.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.039555 2 H s 53 -3.000026 4 H s - 32 -2.715060 2 H s 52 2.680588 4 H s - 73 -1.906122 5 Li s 131 1.896468 7 Li s - 67 1.615030 5 Li py 125 -1.598238 7 Li py - 86 -1.471471 5 Li dyy 144 1.463537 7 Li dyy + 33 3.039894 2 H s 53 -3.000462 4 H s + 32 -2.716077 2 H s 52 2.681688 4 H s + 73 -1.911035 5 Li s 131 1.901392 7 Li s + 67 1.615127 5 Li py 125 -1.598352 7 Li py + 86 -1.471589 5 Li dyy 144 1.463660 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.757561D-01 + Vector 96 Occ=0.000000D+00 E= 4.757608D-01 MO Center= -2.4D-02, -1.0D+00, -2.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.938392 1 Li pz 97 1.932324 6 Li pz - 7 1.910556 1 Li px 95 -1.898548 6 Li px - 116 1.093996 6 Li dyz 113 -1.068287 6 Li dxy - 28 -1.036106 1 Li dyz 25 1.030101 1 Li dxy - 66 0.969528 5 Li px 124 -0.960129 7 Li px + 9 -1.938359 1 Li pz 97 1.932385 6 Li pz + 7 1.910532 1 Li px 95 -1.898605 6 Li px + 116 1.094035 6 Li dyz 113 -1.068333 6 Li dxy + 28 -1.036044 1 Li dyz 25 1.030044 1 Li dxy + 66 0.969528 5 Li px 124 -0.960231 7 Li px - Vector 97 Occ=0.000000D+00 E= 4.920477D-01 + Vector 97 Occ=0.000000D+00 E= 4.920449D-01 MO Center= 2.2D-02, 6.5D-01, 2.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.137044 5 Li s 123 2.132281 7 Li s - 86 -1.588705 5 Li dyy 144 -1.581499 7 Li dyy - 32 1.532936 2 H s 52 1.527777 4 H s - 14 1.379430 1 Li s 69 -1.317496 5 Li s - 127 -1.318737 7 Li s 88 -1.276164 5 Li dzz + 65 2.136816 5 Li s 123 2.132063 7 Li s + 86 -1.588647 5 Li dyy 144 -1.581445 7 Li dyy + 32 1.533268 2 H s 52 1.528126 4 H s + 14 1.381425 1 Li s 69 -1.316210 5 Li s + 127 -1.317447 7 Li s 88 -1.276087 5 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.254743D-01 + Vector 98 Occ=0.000000D+00 E= 5.254711D-01 MO Center= 1.0D-02, -3.7D-01, 8.9D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.028873 6 Li s 14 7.860049 1 Li s - 95 -3.926046 6 Li px 7 -3.899065 1 Li px - 9 -3.844976 1 Li pz 97 -3.851242 6 Li pz - 112 3.167132 6 Li dxx 24 -3.119551 1 Li dxx - 117 3.121126 6 Li dzz 29 -3.082495 1 Li dzz + 102 -8.032371 6 Li s 14 7.863293 1 Li s + 95 -3.926154 6 Li px 7 -3.899174 1 Li px + 9 -3.845077 1 Li pz 97 -3.851344 6 Li pz + 112 3.167121 6 Li dxx 24 -3.119556 1 Li dxx + 117 3.121115 6 Li dzz 29 -3.082497 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.945421D-01 + MO Center= 3.9D-03, 5.2D-01, 6.6D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.787027 5 Li s 131 -3.792812 7 Li s + 65 2.829780 5 Li s 123 -2.827750 7 Li s + 86 -2.082871 5 Li dyy 144 2.070930 7 Li dyy + 67 1.956733 5 Li py 125 -1.942938 7 Li py + 146 1.701549 7 Li dzz 83 -1.685294 5 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.672423D-01 + MO Center= 2.5D-02, 1.0D+00, 2.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.191462 2 H s 52 -2.196941 4 H s + 73 1.723990 5 Li s 131 -1.718389 7 Li s + 65 1.601864 5 Li s 123 -1.600254 7 Li s + 33 -1.374344 2 H s 53 1.373640 4 H s + 88 -1.087975 5 Li dzz 141 1.067060 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.920244D-01 + MO Center= -2.0D-02, -3.5D-01, -2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.813600 1 Li s 6 3.695688 1 Li s + 94 3.660984 6 Li s 73 -3.559797 5 Li s + 131 -3.567053 7 Li s 102 3.536501 6 Li s + 115 -2.260649 6 Li dyy 27 -2.239388 1 Li dyy + 96 -2.215853 6 Li py 8 -2.153071 1 Li py + + Vector 102 Occ=0.000000D+00 E= 7.347586D-01 + MO Center= 2.4D-02, 9.1D-01, 2.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 -2.717797 7 Li pz 66 -2.672234 5 Li px + 68 2.649607 5 Li pz 14 2.625055 1 Li s + 42 -2.598128 3 H s 124 2.610097 7 Li px + 149 -2.437972 8 H s 73 -2.335978 5 Li s + 131 -2.334604 7 Li s 146 2.129136 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.618181D-01 + MO Center= -1.8D-02, -7.9D-01, -1.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.241356 2 H s 52 -2.251620 4 H s + 123 1.553571 7 Li s 65 -1.535028 5 Li s + 141 -0.730646 7 Li dxx 146 -0.733484 7 Li dzz + 88 0.717403 5 Li dzz 83 0.705261 5 Li dxx + 24 0.671875 1 Li dxx 29 -0.667244 1 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.897645D-01 + MO Center= -2.4D-02, -8.3D-01, 3.7D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.807928 1 Li s 102 -2.580248 6 Li s + 94 2.138674 6 Li s 6 -2.004611 1 Li s + 98 -1.577373 6 Li s 10 1.452458 1 Li s + 150 1.138013 8 H s 43 -1.121316 3 H s + 7 -1.042289 1 Li px 9 -1.044271 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.986287D-01 + MO Center= -8.0D-03, -1.1D+00, -4.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.928557 1 Li dxx 29 -0.929676 1 Li dzz + 97 0.927408 6 Li pz 7 0.914409 1 Li px + 9 -0.911665 1 Li pz 112 0.911513 6 Li dxx + 117 -0.907618 6 Li dzz 95 -0.897480 6 Li px + 57 0.658050 4 H px 37 -0.644002 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.201092D-01 + MO Center= 2.2D-02, 9.7D-01, 2.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.394291 1 Li s 6 1.355886 1 Li s + 73 -1.287894 5 Li s 131 -1.286779 7 Li s + 94 1.255050 6 Li s 102 1.240620 6 Li s + 8 -1.105998 1 Li py 52 -1.098248 4 H s + 32 -1.090919 2 H s 27 -1.065284 1 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.649263D-01 + MO Center= 2.7D-02, 1.7D+00, 3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.865845 3 H pz 47 0.852765 3 H px + 156 0.839364 8 H pz 154 -0.826504 8 H px + 88 0.456747 5 Li dzz 141 -0.455303 7 Li dxx + 66 0.370150 5 Li px 126 -0.369146 7 Li pz + 32 -0.354900 2 H s 52 0.352710 4 H s + + Vector 108 Occ=0.000000D+00 E= 8.785619D-01 + MO Center= 3.0D-01, -2.9D-01, -2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.112948 4 H s 32 3.031884 2 H s + 65 1.970105 5 Li s 73 -1.415062 5 Li s + 67 -1.407927 5 Li py 123 -1.182440 7 Li s + 131 1.062816 7 Li s 125 1.031286 7 Li py + 68 0.980167 5 Li pz 66 -0.929217 5 Li px + + Vector 109 Occ=0.000000D+00 E= 8.793306D-01 + MO Center= -2.9D-01, -3.6D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.086568 7 Li s 65 1.355417 5 Li s + 125 -1.077015 7 Li py 131 -1.049163 7 Li s + 32 -0.885689 2 H s 53 -0.784176 4 H s + 14 0.748769 1 Li s 102 0.732681 6 Li s + 38 -0.715797 2 H py 6 -0.671012 1 Li s + + Vector 110 Occ=0.000000D+00 E= 9.331736D-01 + MO Center= 1.8D-02, 8.8D-01, 2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.821970 6 Li s 14 6.586462 1 Li s + 7 -1.998739 1 Li px 9 -1.972836 1 Li pz + 95 -1.977967 6 Li px 97 -1.940088 6 Li pz + 42 1.320016 3 H s 112 1.195548 6 Li dxx + 117 1.175061 6 Li dzz 96 1.162222 6 Li py + + Vector 111 Occ=0.000000D+00 E= 9.662207D-01 + MO Center= 2.2D-02, -2.7D-01, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.082926 2 H s 52 3.083962 4 H s + 65 -1.782256 5 Li s 123 -1.789970 7 Li s + 149 1.298648 8 H s 42 1.207039 3 H s + 95 0.773305 6 Li px 97 0.760222 6 Li pz + 69 0.749355 5 Li s 127 0.749294 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.136891D+00 + MO Center= 1.6D-02, 8.1D-01, 1.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.368463 1 Li s 102 -2.323564 6 Li s + 41 2.254959 3 H s 148 -2.237057 8 H s + 94 -1.682941 6 Li s 6 1.628162 1 Li s + 10 1.363197 1 Li s 98 -1.267943 6 Li s + 149 -1.226096 8 H s 42 1.195373 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.150114D+00 + MO Center= -8.5D-03, 4.6D-01, -9.2D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.787355 5 Li dxy 139 -0.769144 7 Li dyz + 136 -0.747813 7 Li dxy 81 0.737966 5 Li dyz + 84 -0.682951 5 Li dxy 145 0.666341 7 Li dyz + 142 0.656783 7 Li dxy 87 -0.648294 5 Li dyz + 9 -0.496941 1 Li pz 7 0.488661 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.160874D+00 + MO Center= -1.4D-02, 2.6D-01, -1.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.186814 1 Li s 98 -2.156177 6 Li s + 78 0.871885 5 Li dxy 139 0.852538 7 Li dyz + 136 0.840125 7 Li dxy 6 0.831048 1 Li s + 81 0.823043 5 Li dyz 94 -0.727257 6 Li s + 84 -0.616142 5 Li dxy 41 -0.612990 3 H s + + Vector 115 Occ=0.000000D+00 E= 1.165148D+00 + MO Center= -3.9D-03, -2.1D-01, -9.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.383258 5 Li s 123 -2.378873 7 Li s + 73 -1.670992 5 Li s 131 1.671443 7 Li s + 69 1.537137 5 Li s 127 -1.528451 7 Li s + 81 0.728442 5 Li dyz 116 0.721565 6 Li dyz + 136 -0.708853 7 Li dxy 110 -0.702995 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.170910D+00 + MO Center= 1.4D-02, 5.6D-01, 2.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.537211 5 Li dzz 135 0.536325 7 Li dxx + 77 0.516523 5 Li dxx 140 -0.513163 7 Li dzz + 78 -0.486687 5 Li dxy 139 0.487257 7 Li dyz + 136 0.470691 7 Li dxy 81 -0.456795 5 Li dyz + 110 -0.385187 6 Li dyz 107 0.380533 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.177356D+00 + MO Center= 2.2D-04, -5.1D-01, 1.0D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.449876 5 Li s 127 2.445899 7 Li s + 98 -2.186697 6 Li s 65 2.175335 5 Li s + 123 2.171164 7 Li s 94 -2.147601 6 Li s + 6 -2.125776 1 Li s 10 -2.117754 1 Li s + 14 1.432892 1 Li s 73 -1.439059 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.184252D+00 + MO Center= -4.5D-03, 6.2D-01, -1.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.418418 7 Li s 65 1.402250 5 Li s + 53 -1.250741 4 H s 33 1.237101 2 H s + 127 -0.997017 7 Li s 69 0.982448 5 Li s + 79 0.931644 5 Li dxz 137 -0.926599 7 Li dxz + 131 0.815547 7 Li s 73 -0.794038 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.203886D+00 + MO Center= -1.6D-02, 5.3D-01, 1.8D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.741305 7 Li s 69 1.731094 5 Li s + 33 -1.501646 2 H s 53 -1.494343 4 H s + 14 -1.272031 1 Li s 43 -1.178455 3 H s + 150 -1.157014 8 H s 73 1.134304 5 Li s + 131 1.125937 7 Li s 102 -1.112943 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.207182D+00 + MO Center= 4.1D-03, -9.7D-01, -4.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.866799 6 Li dyz 19 0.853011 1 Li dxy + 22 -0.854038 1 Li dyz 107 -0.837996 6 Li dxy + 116 -0.775394 6 Li dyz 113 0.754424 6 Li dxy + 25 -0.744699 1 Li dxy 28 0.748281 1 Li dyz + 7 -0.436170 1 Li px 97 -0.437485 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.208193D+00 + MO Center= -2.9D-02, -7.3D-01, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.879173 1 Li s 94 -2.796001 6 Li s + 27 -1.290993 1 Li dyy 115 1.253980 6 Li dyy + 10 1.159462 1 Li s 98 -1.121378 6 Li s + 18 -0.768894 1 Li dxx 23 -0.754765 1 Li dzz + 114 -0.751215 6 Li dxz 26 0.743569 1 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.224092D+00 + MO Center= -2.0D-01, -5.1D-01, -2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.753647 4 H s 33 1.738084 2 H s + 6 1.468149 1 Li s 102 1.419219 6 Li s + 98 -1.019704 6 Li s 21 -0.859326 1 Li dyy + 32 -0.854905 2 H s 52 -0.857177 4 H s + 73 -0.826066 5 Li s 131 -0.823399 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.232415D+00 + MO Center= -1.9D-02, 2.6D-01, -6.7D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.135957 2 H s 53 -1.114926 4 H s + 137 0.996445 7 Li dxz 79 -0.991344 5 Li dxz + 143 -0.988501 7 Li dxz 85 0.980826 5 Li dxz + 69 -0.512692 5 Li s 127 0.508706 7 Li s + 68 -0.480004 5 Li pz 124 0.475773 7 Li px + + Vector 124 Occ=0.000000D+00 E= 1.234315D+00 + MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.728457 6 Li s 6 3.541322 1 Li s + 14 -2.890020 1 Li s 102 2.716799 6 Li s + 10 1.611375 1 Li s 114 -1.532958 6 Li dxz + 26 1.486836 1 Li dxz 98 -1.431447 6 Li s + 95 1.306523 6 Li px 108 1.303093 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.263358D+00 + MO Center= -1.2D-01, -1.4D-01, -1.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.574316 5 Li s 123 3.570250 7 Li s + 6 3.341983 1 Li s 94 3.276944 6 Li s + 102 1.560631 6 Li s 112 -1.521208 6 Li dxx + 117 -1.512956 6 Li dzz 115 -1.498833 6 Li dyy + 24 -1.488602 1 Li dxx 29 -1.484159 1 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.272275D+00 + MO Center= 1.7D-01, -7.3D-01, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.153347 1 Li s 102 -4.841519 6 Li s + 94 1.410311 6 Li s 7 -1.079884 1 Li px + 149 -1.075420 8 H s 9 -1.068838 1 Li pz + 25 -1.023673 1 Li dxy 113 -1.024285 6 Li dxy + 28 -1.011450 1 Li dyz 116 -1.003166 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.291557D+00 + MO Center= -9.4D-03, -6.1D-01, -1.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.708322 5 Li s 123 1.702130 7 Li s + 6 1.320435 1 Li s 94 1.324194 6 Li s + 98 -0.898334 6 Li s 10 -0.886492 1 Li s + 69 0.849749 5 Li s 127 0.847386 7 Li s + 80 -0.817495 5 Li dyy 138 -0.817209 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.301192D+00 + MO Center= -7.5D-02, -9.2D-01, -7.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.565664 1 Li dxx 23 -0.568374 1 Li dzz + 106 0.543436 6 Li dxx 111 -0.544626 6 Li dzz + 22 -0.438471 1 Li dyz 19 0.432496 1 Li dxy + 78 0.388510 5 Li dxy 139 -0.381561 7 Li dyz + 110 0.365926 6 Li dyz 65 -0.355998 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.306140D+00 + MO Center= 4.2D-02, -2.4D-01, 4.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.416076 5 Li s 123 -3.428513 7 Li s + 83 -1.375188 5 Li dxx 146 1.377717 7 Li dzz + 88 -1.350667 5 Li dzz 141 1.353436 7 Li dxx + 86 -1.278960 5 Li dyy 144 1.282010 7 Li dyy + 80 -1.049361 5 Li dyy 138 1.047142 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.362572D+00 + MO Center= 1.1D-01, 2.3D-01, 1.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.734180 6 Li s 41 -2.452590 3 H s + 6 -1.955465 1 Li s 148 1.753181 8 H s + 150 -1.731314 8 H s 69 1.674624 5 Li s + 127 1.674314 7 Li s 73 -1.495320 5 Li s + 131 -1.492112 7 Li s 96 -1.384118 6 Li py + + Vector 131 Occ=0.000000D+00 E= 1.364404D+00 + MO Center= -1.4D-02, -8.5D-01, -1.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.719184 5 Li s 123 -1.727032 7 Li s + 131 1.108081 7 Li s 73 -1.099833 5 Li s + 33 0.751015 2 H s 53 -0.752463 4 H s + 18 -0.604767 1 Li dxx 23 0.605192 1 Li dzz + 106 0.601977 6 Li dxx 111 -0.600819 6 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.367145D+00 + MO Center= -8.1D-02, 8.7D-01, -7.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 3.268026 8 H s 14 -2.871835 1 Li s + 41 -2.766387 3 H s 94 2.190330 6 Li s + 43 2.031194 3 H s 47 -1.777000 3 H px + 49 -1.748634 3 H pz 149 1.672947 8 H s + 154 -1.654463 8 H px 156 -1.630586 8 H pz + + Vector 133 Occ=0.000000D+00 E= 1.535822D+00 + MO Center= -2.6D-02, -2.6D-03, -4.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.628089 5 Li s 123 12.517884 7 Li s + 6 10.480619 1 Li s 94 9.772487 6 Li s + 83 -4.340130 5 Li dxx 88 -4.348419 5 Li dzz + 86 -4.297382 5 Li dyy 141 -4.304504 7 Li dxx + 146 -4.313914 7 Li dzz 144 -4.257328 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.544225D+00 + MO Center= -4.1D-04, 9.5D-01, 2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.581156 5 Li s 123 -16.652474 7 Li s + 86 -5.677411 5 Li dyy 144 5.695620 7 Li dyy + 146 5.530302 7 Li dzz 83 -5.496176 5 Li dxx + 88 -5.480534 5 Li dzz 141 5.500553 7 Li dxx + 61 -2.838347 5 Li s 119 2.850695 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.605518D+00 + MO Center= 1.9D-03, -5.2D-01, 1.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.945532 6 Li s 6 13.638828 1 Li s + 65 -10.600111 5 Li s 123 -10.618864 7 Li s + 115 -5.208547 6 Li dyy 27 -5.061139 1 Li dyy + 112 -4.943359 6 Li dxx 117 -4.939866 6 Li dzz + 24 -4.860232 1 Li dxx 29 -4.863538 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.612463D+00 + MO Center= -1.9D-02, -1.4D+00, -2.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.578744 6 Li s 6 16.416815 1 Li s + 24 -6.344772 1 Li dxx 29 -6.325174 1 Li dzz + 112 6.354238 6 Li dxx 117 6.329331 6 Li dzz + 115 5.863762 6 Li dyy 27 -5.800264 1 Li dyy + 14 5.230968 1 Li s 102 -5.120277 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.313916D+00 + MO Center= 5.1D-02, 1.8D+00, 5.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.652235 3 H s 148 -3.656779 8 H s + 42 -1.987236 3 H s 149 1.940046 8 H s + 43 1.660074 3 H s 150 -1.616850 8 H s + 40 -1.154119 3 H s 147 1.153349 8 H s + 47 0.780253 3 H px 154 0.778588 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.379073D+00 + MO Center= -1.7D-02, -8.6D-01, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.422647 2 H s 52 2.417661 4 H s + 33 -1.920156 2 H s 53 -1.916257 4 H s + 31 -1.896286 2 H s 51 -1.891848 4 H s + 65 1.227419 5 Li s 123 1.224642 7 Li s + 102 -1.186012 6 Li s 14 -1.171265 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.392883D+00 + MO Center= -1.7D-02, -9.9D-01, -2.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.750152 2 H s 52 -2.758052 4 H s + 31 -1.934139 2 H s 51 1.938977 4 H s + 33 -1.536506 2 H s 53 1.540329 4 H s + 30 1.156334 2 H s 50 -1.159211 4 H s + 73 1.115863 5 Li s 131 -1.118451 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.434132D+00 + MO Center= 4.5D-02, 1.7D+00, 5.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.950838 5 Li s 127 -1.950215 7 Li s + 43 1.830036 3 H s 150 1.697551 8 H s + 41 1.636143 3 H s 148 1.620791 8 H s + 42 -1.557560 3 H s 149 -1.524595 8 H s + 65 -1.352187 5 Li s 123 -1.353095 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.221054D+00 + MO Center= 4.9D-02, 1.8D+00, 5.8D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.856052 5 Li s 123 0.856072 7 Li s + 148 0.835145 8 H s 41 0.824123 3 H s + 69 -0.693168 5 Li s 127 -0.693303 7 Li s + 43 0.596997 3 H s 150 0.556941 8 H s + 44 0.531144 3 H px 46 0.523637 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.615102D+00 + MO Center= 3.8D-02, 1.4D+00, 4.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.110496 1 Li s 94 1.091001 6 Li s + 42 1.036108 3 H s 149 1.005469 8 H s + 14 -0.878438 1 Li s 45 0.826047 3 H py + 152 0.817254 8 H py 73 0.812958 5 Li s + 131 0.815495 7 Li s 102 -0.706525 6 Li s + + Vector 143 Occ=0.000000D+00 E= 3.623034D+00 + MO Center= 4.8D-02, 1.7D+00, 5.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.621371 3 H pz 153 -0.623754 8 H pz + 44 0.612558 3 H px 151 0.613396 8 H px + 123 -0.449842 7 Li s 65 0.445193 5 Li s + 49 0.431425 3 H pz 156 0.432848 8 H pz + 47 -0.425787 3 H px 154 -0.425290 8 H px + + Vector 144 Occ=0.000000D+00 E= 3.803248D+00 + MO Center= -1.1D-02, -4.8D-01, -6.5D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.250697 1 Li s 102 -1.205927 6 Li s + 6 -0.825321 1 Li s 94 0.798121 6 Li s + 98 -0.745282 6 Li s 10 0.709866 1 Li s + 34 0.570473 2 H px 54 0.569850 4 H px + 36 0.561937 2 H pz 56 0.558537 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.817273D+00 + MO Center= -2.0D-02, -8.5D-01, -2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.406140 2 H s 52 -1.406461 4 H s + 65 0.803058 5 Li s 123 -0.805631 7 Li s + 35 -0.564004 2 H py 55 0.559661 4 H py + 56 0.498425 4 H pz 34 -0.488269 2 H px + 36 0.475190 2 H pz 54 -0.468931 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.861756D+00 + MO Center= -6.3D-03, -5.4D-01, -1.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.602066 2 H px 56 -0.593833 4 H pz + 54 -0.588109 4 H px 36 0.577341 2 H pz + 37 -0.468597 2 H px 59 0.462238 4 H pz + 57 0.457800 4 H px 39 -0.449402 2 H pz + 9 -0.290755 1 Li pz 97 0.291950 6 Li pz + + Vector 147 Occ=0.000000D+00 E= 3.874238D+00 + MO Center= 4.1D-02, 1.3D+00, 4.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.594373 8 H pz 46 -0.588603 3 H pz + 151 -0.585539 8 H px 44 0.579720 3 H px + 156 -0.489200 8 H pz 49 0.483312 3 H pz + 154 0.481844 8 H px 47 -0.476151 3 H px + 54 0.289906 4 H px 36 -0.285457 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.904084D+00 + MO Center= -1.3D-02, -1.0D+00, -3.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.728574 4 H py 35 0.714035 2 H py + 58 0.619139 4 H py 38 -0.607158 2 H py + 67 0.466551 5 Li py 125 -0.458737 7 Li py + 36 0.421593 2 H pz 54 -0.410054 4 H px + 34 -0.398281 2 H px 56 0.399783 4 H pz + + Vector 149 Occ=0.000000D+00 E= 3.906071D+00 + MO Center= -3.6D-02, -6.6D-01, -1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.278528 2 H s 52 1.275156 4 H s + 65 -1.007430 5 Li s 123 -1.009098 7 Li s + 35 -0.872178 2 H py 55 -0.862576 4 H py + 38 0.744294 2 H py 58 0.735855 4 H py + 102 -0.545638 6 Li s 67 0.533250 5 Li py + + Vector 150 Occ=0.000000D+00 E= 3.932423D+00 + MO Center= 4.3D-02, 1.2D+00, 4.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.544866 1 Li s 102 -3.502812 6 Li s + 7 -1.006584 1 Li px 9 -0.992968 1 Li pz + 95 -0.951271 6 Li px 97 -0.934996 6 Li pz + 152 -0.832419 8 H py 45 0.803609 3 H py + 24 -0.743040 1 Li dxx 29 -0.735508 1 Li dzz + + Vector 151 Occ=0.000000D+00 E= 3.962240D+00 + MO Center= -7.7D-03, -9.3D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993308 2 H s 52 0.996928 4 H s + 102 0.660315 6 Li s 56 -0.649577 4 H pz + 6 -0.638207 1 Li s 34 -0.638823 2 H px + 36 0.611237 2 H pz 54 0.601397 4 H px + 59 0.578188 4 H pz 37 0.568699 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.332064D+00 + MO Center= 2.9D-02, 8.8D-01, -1.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.250750 5 Li s 123 -3.205998 7 Li s + 60 -1.155273 5 Li s 118 1.138916 7 Li s + 61 0.916143 5 Li s 119 -0.902985 7 Li s + 83 -0.845076 5 Li dxx 86 -0.846418 5 Li dyy + 88 -0.845037 5 Li dzz 141 0.834285 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.337367D+00 + MO Center= -1.7D-02, 8.6D-01, 3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.124309 7 Li s 65 3.078290 5 Li s + 118 -1.159795 7 Li s 60 -1.143237 5 Li s + 119 0.944125 7 Li s 61 0.930892 5 Li s + 144 -0.790814 7 Li dyy 86 -0.778577 5 Li dyy + 138 -0.729084 7 Li dyy 80 -0.718597 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.342878D+00 + MO Center= -2.7D-02, -1.3D+00, -3.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.170946 1 Li s 94 -3.156006 6 Li s + 1 -1.147046 1 Li s 89 1.142735 6 Li s + 2 0.933738 1 Li s 90 -0.930399 6 Li s + 27 -0.742019 1 Li dyy 115 0.733400 6 Li dyy + 24 -0.715943 1 Li dxx 29 -0.717682 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.409080D+00 + MO Center= -1.9D-02, -1.3D+00, -2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.136500 6 Li s 6 3.115845 1 Li s + 1 -1.123501 1 Li s 89 -1.128256 6 Li s + 2 0.903871 1 Li s 90 0.906853 6 Li s + 112 -0.811613 6 Li dxx 117 -0.811865 6 Li dzz + 24 -0.805842 1 Li dxx 29 -0.805604 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.579499D+00 + MO Center= 5.0D-02, 1.8D+00, 5.8D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.256087 3 H s 149 -1.259097 8 H s + 148 -0.957143 8 H s 41 0.951039 3 H s + 47 0.891795 3 H px 154 0.895447 8 H px + 49 0.877805 3 H pz 156 0.882167 8 H pz + 43 -0.854121 3 H s 150 0.831110 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.787979D+00 + Vector 1 Occ=1.000000D+00 E=-1.787976D+00 MO Center= 1.6D+00, 8.9D-01, -1.6D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586893 5 Li s 61 0.434829 5 Li s + 65 0.092093 5 Li s 83 -0.039676 5 Li dxx + 88 -0.039688 5 Li dzz 86 -0.039413 5 Li dyy + 131 0.025935 7 Li s 69 0.025577 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.787902D+00 + Vector 2 Occ=1.000000D+00 E=-1.787899D+00 MO Center= -1.6D+00, 8.7D-01, 1.6D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.586885 7 Li s 119 0.434870 7 Li s + 123 0.091990 7 Li s 141 -0.039405 7 Li dxx + 146 -0.039559 7 Li dzz 144 -0.039330 7 Li dyy + 73 0.027849 5 Li s 127 0.025223 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762849D+00 - MO Center= -9.1D-01, -1.3D+00, -9.0D-01, r^2= 1.0D+00 + Vector 3 Occ=1.000000D+00 E=-1.762850D+00 + MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.556271 1 Li s 2 0.410822 1 Li s - 89 0.188320 6 Li s + 1 0.556214 1 Li s 2 0.410780 1 Li s + 89 0.188488 6 Li s 90 0.139987 6 Li s + 6 0.094921 1 Li s 24 -0.041910 1 Li dxx + 29 -0.041888 1 Li dzz 27 -0.041325 1 Li dyy + 94 0.032438 6 Li s 10 0.027331 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.762638D+00 + Vector 4 Occ=1.000000D+00 E=-1.762639D+00 MO Center= 8.6D-01, -1.4D+00, 8.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.556377 6 Li s 90 0.410279 6 Li s - 1 -0.188654 1 Li s + 89 0.556320 6 Li s 90 0.410237 6 Li s + 1 -0.188822 1 Li s 2 -0.138453 1 Li s + 94 0.094961 6 Li s 112 -0.044189 6 Li dxx + 117 -0.044068 6 Li dzz 115 -0.041831 6 Li dyy + 98 0.032150 6 Li s 6 -0.031898 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.151701D-01 + Vector 5 Occ=1.000000D+00 E=-4.151571D-01 MO Center= 4.8D-02, 1.8D+00, 5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241552 3 H s 148 0.240668 8 H s - 42 0.189460 3 H s 149 0.189004 8 H s - 40 0.170906 3 H s 147 0.170852 8 H s + 41 0.241553 3 H s 148 0.240669 8 H s + 42 0.189461 3 H s 149 0.189005 8 H s + 40 0.170902 3 H s 147 0.170848 8 H s + 69 0.105506 5 Li s 127 0.105512 7 Li s + 65 0.102854 5 Li s 123 0.102822 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.838711D-01 + Vector 6 Occ=1.000000D+00 E=-2.838730D-01 MO Center= -1.8D-02, -9.3D-01, -2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254048 2 H s 52 0.254412 4 H s + 32 0.254049 2 H s 52 0.254413 4 H s 6 0.176485 1 Li s 31 0.175454 2 H s - 51 0.175666 4 H s 94 0.175716 6 Li s + 51 0.175667 4 H s 94 0.175715 6 Li s + 30 0.116034 2 H s 50 0.116159 4 H s + 65 0.105303 5 Li s 123 0.105268 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.532391D-01 + Vector 7 Occ=1.000000D+00 E=-2.532396D-01 MO Center= -2.0D-02, -9.2D-01, -2.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.306327 2 H s 52 -0.306193 4 H s - 31 0.196902 2 H s 51 -0.196736 4 H s - 65 -0.158495 5 Li s 123 0.158667 7 Li s + 32 0.306334 2 H s 52 -0.306199 4 H s + 31 0.196903 2 H s 51 -0.196736 4 H s + 65 -0.158493 5 Li s 123 0.158665 7 Li s + 30 0.127369 2 H s 50 -0.127249 4 H s + 61 0.058691 5 Li s 119 -0.058793 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.574750D-01 + Vector 8 Occ=0.000000D+00 E=-1.574727D-01 MO Center= 8.1D-01, 1.7D+00, -8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.520439 5 Li s 127 0.332715 7 Li s - 65 0.311888 5 Li s 123 0.197561 7 Li s - 67 0.165398 5 Li py + 69 0.520646 5 Li s 127 0.332296 7 Li s + 65 0.312071 5 Li s 123 0.197336 7 Li s + 67 0.165459 5 Li py 66 0.132096 5 Li px + 68 -0.131609 5 Li pz 61 -0.101433 5 Li s + 125 0.094090 7 Li py 126 0.092850 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.573573D-01 + Vector 9 Occ=0.000000D+00 E=-1.573556D-01 MO Center= -7.9D-01, 1.8D+00, 8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.567622 7 Li s 69 -0.401738 5 Li s - 123 0.343524 7 Li s 65 -0.245018 5 Li s - 125 0.204720 7 Li py 67 -0.155540 5 Li py + 127 0.567737 7 Li s 69 -0.401287 5 Li s + 123 0.343671 7 Li s 65 -0.244811 5 Li s + 125 0.204753 7 Li py 67 -0.155410 5 Li py + 126 0.130287 7 Li pz 131 0.123811 7 Li s + 124 -0.121782 7 Li px 119 -0.107318 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.467462D-01 + Vector 10 Occ=0.000000D+00 E=-1.467456D-01 MO Center= 3.0D-02, -5.3D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.435468 3 H s 150 -0.435584 8 H s - 6 0.267319 1 Li s 94 -0.266845 6 Li s - 10 0.252666 1 Li s 98 -0.253575 6 Li s + 43 0.435399 3 H s 150 -0.435509 8 H s + 6 0.267351 1 Li s 94 -0.266883 6 Li s + 10 0.252113 1 Li s 98 -0.252981 6 Li s + 26 0.108869 1 Li dxz 114 -0.107708 6 Li dxz + 11 -0.092251 1 Li px 99 -0.091789 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.352795D-01 + Vector 11 Occ=0.000000D+00 E=-1.352798D-01 MO Center= -6.7D-02, -2.3D+00, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.460083 1 Li s 98 0.458037 6 Li s - 33 -0.439739 2 H s 53 -0.439809 4 H s - 102 0.266782 6 Li s 14 0.254957 1 Li s - 6 0.209225 1 Li s 73 -0.209492 5 Li s - 131 -0.209506 7 Li s 94 0.204137 6 Li s + 10 0.459736 1 Li s 98 0.457580 6 Li s + 33 -0.439767 2 H s 53 -0.439837 4 H s + 102 0.267451 6 Li s 14 0.254988 1 Li s + 6 0.209300 1 Li s 73 -0.210080 5 Li s + 131 -0.210126 7 Li s 94 0.204224 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.132755D-01 + Vector 12 Occ=0.000000D+00 E=-1.132733D-01 MO Center= 2.4D-02, -8.1D-02, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.103661 3 H s 150 -1.106499 8 H s - 98 0.987060 6 Li s 10 -0.971868 1 Li s - 14 -0.770427 1 Li s 102 0.755833 6 Li s - 70 -0.192999 5 Li px 130 -0.189725 7 Li pz - 128 -0.184287 7 Li px 72 -0.181602 5 Li pz + 43 1.103428 3 H s 150 -1.106311 8 H s + 98 0.987288 6 Li s 10 -0.972307 1 Li s + 14 -0.768222 1 Li s 102 0.754669 6 Li s + 70 -0.193201 5 Li px 130 -0.189925 7 Li pz + 128 -0.184433 7 Li px 72 -0.181745 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.035415D-01 - MO Center= -3.1D-03, 3.5D-01, 8.2D-05, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.035373D-01 + MO Center= -3.1D-03, 3.5D-01, 5.9D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.358142 7 Li px 72 0.353473 5 Li pz - 70 0.343968 5 Li px 130 -0.339594 7 Li pz - 11 -0.162976 1 Li px 13 0.163738 1 Li pz - 101 -0.161736 6 Li pz 99 0.160281 6 Li px + 128 -0.358424 7 Li px 72 0.353698 5 Li pz + 70 0.344236 5 Li px 130 -0.339792 7 Li pz + 13 0.163954 1 Li pz 11 -0.163078 1 Li px + 101 -0.161945 6 Li pz 99 0.160374 6 Li px + 17 0.090339 1 Li pz 15 -0.089462 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.034667D-01 + Vector 14 Occ=0.000000D+00 E=-1.034585D-01 MO Center= -4.4D-02, -1.5D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.431840 1 Li py 100 0.420455 6 Li py - 43 -0.266763 3 H s 150 -0.248732 8 H s - 98 0.223291 6 Li s 69 0.180051 5 Li s - 99 0.179544 6 Li px 101 0.180107 6 Li pz - 127 0.179843 7 Li s 11 -0.178241 1 Li px + 12 0.432669 1 Li py 100 0.421327 6 Li py + 43 -0.266734 3 H s 150 -0.248681 8 H s + 98 0.224163 6 Li s 99 0.180040 6 Li px + 101 0.180496 6 Li pz 11 -0.178711 1 Li px + 69 0.179110 5 Li s 127 0.178892 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.634750D-02 + Vector 15 Occ=0.000000D+00 E=-9.632617D-02 MO Center= 5.3D-02, 1.8D+00, 3.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.755046 7 Li s 14 0.748469 1 Li s - 73 -0.751352 5 Li s 102 0.741221 6 Li s - 53 -0.630771 4 H s 33 -0.626771 2 H s - 71 -0.549194 5 Li py 129 -0.549695 7 Li py - 72 -0.333008 5 Li pz 128 -0.323588 7 Li px + 131 -0.768128 7 Li s 14 0.761755 1 Li s + 73 -0.764307 5 Li s 102 0.754855 6 Li s + 53 -0.633730 4 H s 33 -0.629714 2 H s + 71 -0.551690 5 Li py 129 -0.552201 7 Li py + 72 -0.334360 5 Li pz 128 -0.324898 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.310102D-02 + Vector 16 Occ=0.000000D+00 E=-9.308212D-02 MO Center= -1.3D-02, -6.9D-01, 7.2D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.730778 5 Li s 131 -0.724609 7 Li s - 33 0.707846 2 H s 53 -0.703751 4 H s - 129 0.446551 7 Li py 71 -0.439414 5 Li py - 69 -0.417150 5 Li s 127 0.416547 7 Li s - 72 -0.376738 5 Li pz 128 0.370685 7 Li px + 73 0.747437 5 Li s 131 -0.741318 7 Li s + 33 0.710776 2 H s 53 -0.706661 4 H s + 129 0.447898 7 Li py 71 -0.440726 5 Li py + 69 -0.418407 5 Li s 127 0.417804 7 Li s + 72 -0.377859 5 Li pz 128 0.371786 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.235275D-02 - MO Center= 6.1D-02, 5.9D-01, 5.8D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.223914D-02 + MO Center= 6.0D-02, 5.8D-01, 5.8D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.608553 5 Li s 131 3.607963 7 Li s - 14 -2.908414 1 Li s 102 -2.729608 6 Li s - 98 -1.260262 6 Li s 10 -1.232411 1 Li s - 75 -0.694850 5 Li py 133 -0.690580 7 Li py - 71 -0.576538 5 Li py 129 -0.576507 7 Li py + 73 3.540614 5 Li s 131 3.539906 7 Li s + 14 -2.845314 1 Li s 102 -2.661821 6 Li s + 98 -1.268516 6 Li s 10 -1.239365 1 Li s + 75 -0.688559 5 Li py 133 -0.684452 7 Li py + 71 -0.575367 5 Li py 129 -0.575427 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.040356D-02 - MO Center= -4.3D-02, -9.9D-01, -4.2D-02, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.037309D-02 + MO Center= -4.4D-02, -9.8D-01, -4.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.655501 1 Li pz 11 0.645766 1 Li px - 101 -0.637086 6 Li pz 99 0.627735 6 Li px - 33 0.527964 2 H s 53 -0.527371 4 H s - 72 0.512314 5 Li pz 128 -0.501349 7 Li px - 129 -0.486751 7 Li py 71 0.484328 5 Li py + 13 -0.658812 1 Li pz 11 0.649036 1 Li px + 101 -0.640201 6 Li pz 99 0.630810 6 Li px + 33 0.534105 2 H s 53 -0.533522 4 H s + 72 0.512790 5 Li pz 128 -0.501888 7 Li px + 71 0.483948 5 Li py 129 -0.486248 7 Li py - Vector 19 Occ=0.000000D+00 E=-6.682077D-02 - MO Center= -5.4D-02, 4.8D-01, -5.0D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.671836D-02 + MO Center= -5.5D-02, 4.7D-01, -5.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.973894 1 Li s 102 -1.912978 6 Li s - 150 1.895159 8 H s 43 -1.849615 3 H s - 10 -1.161875 1 Li s 98 1.161560 6 Li s - 128 -0.593492 7 Li px 70 -0.581922 5 Li px - 72 -0.582883 5 Li pz 130 -0.570780 7 Li pz + 14 2.126419 1 Li s 102 -2.072665 6 Li s + 150 1.912752 8 H s 43 -1.867791 3 H s + 10 -1.178201 1 Li s 98 1.178847 6 Li s + 128 -0.601539 7 Li px 70 -0.590286 5 Li px + 72 -0.590824 5 Li pz 130 -0.579020 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.123931D-02 + Vector 20 Occ=0.000000D+00 E=-6.120512D-02 MO Center= 1.7D-02, -1.1D+00, 1.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.073486 6 Li pz 105 1.078204 6 Li pz - 13 -1.057425 1 Li pz 99 -1.056865 6 Li px - 103 -1.061141 6 Li px 17 -1.051416 1 Li pz - 11 1.039833 1 Li px 15 1.033700 1 Li px - 70 0.698834 5 Li px 128 -0.698901 7 Li px + 101 1.077216 6 Li pz 13 -1.060445 1 Li pz + 99 -1.060533 6 Li px 105 1.063633 6 Li pz + 11 1.042843 1 Li px 103 -1.046629 6 Li px + 17 -1.038435 1 Li pz 15 1.021102 1 Li px + 70 0.700738 5 Li px 128 -0.700352 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.844829D-02 - MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 3.2D+01 + Vector 21 Occ=0.000000D+00 E=-5.833751D-02 + MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.114019 1 Li s 102 -3.171453 6 Li s - 150 -1.547638 8 H s 43 1.283428 3 H s - 12 -1.189046 1 Li py 100 1.152133 6 Li py - 15 1.000513 1 Li px 104 0.997322 6 Li py - 17 0.977948 1 Li pz 16 -0.957416 1 Li py + 14 3.833248 1 Li s 102 -3.206471 6 Li s + 150 -1.594091 8 H s 43 1.398718 3 H s + 12 -1.210668 1 Li py 100 1.165991 6 Li py + 104 0.954079 6 Li py 15 0.947109 1 Li px + 16 -0.946799 1 Li py 17 0.925606 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.826573D-02 - MO Center= 1.4D-01, -1.5D+00, 1.2D-01, r^2= 4.6D+01 + Vector 22 Occ=0.000000D+00 E=-5.805624D-02 + MO Center= 9.4D-02, -1.5D+00, 7.3D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.152929 6 Li s 73 -3.304093 5 Li s - 131 -3.302689 7 Li s 14 2.771527 1 Li s - 69 1.090039 5 Li s 127 1.088814 7 Li s - 43 -1.065788 3 H s 33 -0.918968 2 H s - 53 -0.920770 4 H s 72 0.634063 5 Li pz + 102 4.166719 6 Li s 73 -3.506115 5 Li s + 131 -3.504738 7 Li s 14 3.164697 1 Li s + 69 1.134289 5 Li s 127 1.132880 7 Li s + 43 -1.025849 3 H s 33 -0.954746 2 H s + 53 -0.956692 4 H s 72 0.640458 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.633885D-02 - MO Center= 4.3D-02, 3.5D+00, 6.1D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.609378D-02 + MO Center= 4.5D-02, 3.5D+00, 6.3D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.540300 7 Li s 73 1.513314 5 Li s - 69 -0.455508 5 Li s 127 0.456530 7 Li s - 71 0.433732 5 Li py 129 -0.430773 7 Li py - 75 0.427357 5 Li py 133 -0.422557 7 Li py - 33 -0.357334 2 H s 53 0.351969 4 H s + 131 -1.788062 7 Li s 73 1.757140 5 Li s + 69 -0.475197 5 Li s 127 0.476431 7 Li s + 71 0.447203 5 Li py 129 -0.444146 7 Li py + 75 0.376816 5 Li py 33 -0.373449 2 H s + 133 -0.371616 7 Li py 53 0.367457 4 H s - Vector 24 Occ=0.000000D+00 E=-5.276778D-02 - MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.248065D-02 + MO Center= 2.4D-01, 1.2D-01, 2.4D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.810074 6 Li s 14 8.714625 1 Li s - 73 -8.365393 5 Li s 131 -8.354776 7 Li s - 10 2.152447 1 Li s 98 1.984970 6 Li s - 75 1.828624 5 Li py 133 1.814716 7 Li py - 134 1.418188 7 Li pz 74 1.387831 5 Li px + 102 8.837912 6 Li s 14 8.609595 1 Li s + 73 -8.325460 5 Li s 131 -8.313468 7 Li s + 10 2.197424 1 Li s 98 2.006095 6 Li s + 75 1.802087 5 Li py 133 1.788015 7 Li py + 134 1.410190 7 Li pz 74 1.380213 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.166358D-02 - MO Center= -2.7D-01, 1.8D-02, -2.6D-01, r^2= 3.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.153753D-02 + MO Center= -2.8D-01, 3.2D-02, -2.7D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -4.670736 8 H s 43 4.513369 3 H s - 14 3.323461 1 Li s 102 -2.967859 6 Li s - 98 0.961807 6 Li s 10 -0.858180 1 Li s - 70 0.591992 5 Li px 128 0.585471 7 Li px - 130 0.582490 7 Li pz 72 0.575297 5 Li pz + 150 -4.659074 8 H s 43 4.498267 3 H s + 14 3.654141 1 Li s 102 -3.249551 6 Li s + 98 1.027664 6 Li s 10 -0.910563 1 Li s + 70 0.591218 5 Li px 104 -0.585210 6 Li py + 128 0.581319 7 Li px 130 0.581796 7 Li pz - Vector 26 Occ=0.000000D+00 E=-4.586359D-02 - MO Center= -1.1D-02, -5.8D-01, -1.2D-02, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.555113D-02 + MO Center= 4.0D-02, -1.5D+00, 3.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.570556 1 Li s 102 9.523136 6 Li s - 73 -9.321501 5 Li s 131 -9.303214 7 Li s - 104 2.688791 6 Li py 16 2.645153 1 Li py - 33 -2.152977 2 H s 53 -2.149802 4 H s - 98 1.860911 6 Li s 10 1.789805 1 Li s + 14 11.503232 1 Li s 102 11.308112 6 Li s + 73 -11.162935 5 Li s 131 -11.148576 7 Li s + 104 2.945063 6 Li py 16 2.899984 1 Li py + 33 -2.823802 2 H s 53 -2.821306 4 H s + 98 2.637666 6 Li s 10 2.528333 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.538838D-02 - MO Center= 4.7D-02, -1.4D+00, 3.9D-02, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.497633D-02 + MO Center= -3.8D-02, -4.7D-01, -3.9D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.855585 1 Li s 73 -7.607246 5 Li s - 102 7.582753 6 Li s 131 -7.617736 7 Li s - 98 2.334282 6 Li s 10 2.280097 1 Li s - 33 -2.189790 2 H s 53 -2.191857 4 H s - 75 1.576238 5 Li py 133 1.565795 7 Li py + 14 3.585050 1 Li s 131 -3.406595 7 Li s + 73 -3.387078 5 Li s 102 3.223656 6 Li s + 98 1.470882 6 Li s 10 1.425763 1 Li s + 33 -1.217237 2 H s 53 -1.221173 4 H s + 15 1.122559 1 Li px 75 1.124976 5 Li py - Vector 28 Occ=0.000000D+00 E=-4.507007D-02 - MO Center= -3.4D-02, 3.4D-01, -3.4D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.482286D-02 + MO Center= -3.8D-02, 3.3D-01, -3.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.750391 5 Li pz 132 -0.746000 7 Li px - 74 0.724469 5 Li px 134 -0.728067 7 Li pz - 103 0.415303 6 Li px 105 -0.404803 6 Li pz - 15 -0.400112 1 Li px 17 0.387569 1 Li pz - 13 -0.175905 1 Li pz 101 0.164761 6 Li pz + 76 0.746270 5 Li pz 132 -0.743402 7 Li px + 74 0.712753 5 Li px 134 -0.714417 7 Li pz + 103 0.417457 6 Li px 15 -0.408408 1 Li px + 105 -0.408396 6 Li pz 17 0.397133 1 Li pz + 13 -0.172309 1 Li pz 101 0.160922 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.284702D-02 - MO Center= -4.2D-02, -4.3D-01, -4.4D-02, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.247780D-02 + MO Center= -3.6D-03, -4.5D-01, -6.1D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.144860 6 Li s 14 2.980819 1 Li s - 150 2.317724 8 H s 43 -2.216896 3 H s - 98 -1.147723 6 Li s 10 1.071805 1 Li s - 74 0.874180 5 Li px 132 0.875249 7 Li px - 76 0.868506 5 Li pz 134 0.867579 7 Li pz + 14 3.190255 1 Li s 102 -3.185260 6 Li s + 150 2.293671 8 H s 43 -2.206145 3 H s + 98 -1.151144 6 Li s 10 1.136907 1 Li s + 74 0.877401 5 Li px 134 0.874866 7 Li pz + 76 0.855142 5 Li pz 132 0.858413 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.221034D-02 - MO Center= -2.9D-02, -1.2D+00, -4.0D-02, r^2= 4.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.203069D-02 + MO Center= -2.9D-02, -1.1D+00, -3.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.540691 5 Li s 131 -18.606880 7 Li s - 69 4.398859 5 Li s 127 -4.403473 7 Li s - 33 2.764733 2 H s 53 -2.770867 4 H s - 134 2.754086 7 Li pz 74 -2.695637 5 Li px - 76 2.651344 5 Li pz 132 -2.632981 7 Li px + 73 18.250485 5 Li s 131 -18.308624 7 Li s + 69 4.532055 5 Li s 127 -4.536749 7 Li s + 33 2.770618 2 H s 53 -2.776274 4 H s + 134 2.666236 7 Li pz 74 -2.611216 5 Li px + 76 2.559073 5 Li pz 132 -2.542850 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.965716D-02 - MO Center= 6.7D-02, 1.1D+00, 3.1D-02, r^2= 7.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.884798D-02 + MO Center= 7.7D-02, 1.1D+00, 1.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.707717 1 Li s 73 -11.389259 5 Li s - 131 -11.336983 7 Li s 102 11.205238 6 Li s - 75 2.733699 5 Li py 133 2.703453 7 Li py - 104 1.985804 6 Li py 16 1.942146 1 Li py - 134 1.086883 7 Li pz 74 1.059576 5 Li px + 14 11.718985 1 Li s 73 -11.364830 5 Li s + 131 -11.336465 7 Li s 102 11.174592 6 Li s + 75 2.728366 5 Li py 133 2.695609 7 Li py + 104 1.979689 6 Li py 16 1.952358 1 Li py + 134 1.097572 7 Li pz 74 1.063894 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.900351D-02 - MO Center= -1.1D-02, -6.2D-01, 3.1D-02, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.844146D-02 + MO Center= -2.2D-02, -7.3D-01, 4.3D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.739674 5 Li s 127 -1.739353 7 Li s - 133 1.681036 7 Li py 75 -1.652090 5 Li py - 76 -1.036726 5 Li pz 132 1.005374 7 Li px - 74 0.971488 5 Li px 134 -0.972858 7 Li pz - 13 0.701334 1 Li pz 101 0.703975 6 Li pz + 73 1.647394 5 Li s 131 -1.535463 7 Li s + 133 -1.502552 7 Li py 69 -1.485881 5 Li s + 127 1.485658 7 Li s 75 1.463244 5 Li py + 76 1.170234 5 Li pz 132 -1.134794 7 Li px + 74 -1.110922 5 Li px 134 1.111762 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.825893D-02 - MO Center= 1.3D-02, -1.5D-01, 1.1D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.783856D-02 + MO Center= 1.5D-03, -1.4D-01, 4.9D-04, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -55.850742 6 Li s 14 54.906382 1 Li s - 15 7.918602 1 Li px 103 7.881864 6 Li px - 17 7.821889 1 Li pz 105 7.733498 6 Li pz - 104 -5.197497 6 Li py 16 4.514858 1 Li py - 132 2.702828 7 Li px 76 2.666914 5 Li pz + 102 -55.850486 6 Li s 14 55.025190 1 Li s + 15 7.887511 1 Li px 103 7.832890 6 Li px + 17 7.791641 1 Li pz 105 7.685050 6 Li pz + 104 -5.290547 6 Li py 16 4.638163 1 Li py + 132 2.745970 7 Li px 76 2.709126 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.458520D-02 - MO Center= -6.4D-03, -1.5D+00, -2.0D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.408455D-02 + MO Center= -4.4D-02, -1.6D+00, -5.8D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.929242 7 Li s 73 7.863715 5 Li s - 75 -3.569577 5 Li py 133 3.585899 7 Li py - 105 2.908723 6 Li pz 103 -2.870981 6 Li px - 17 2.830996 1 Li pz 15 -2.780196 1 Li px - 69 -2.553568 5 Li s 127 2.555508 7 Li s + 131 -6.678815 7 Li s 73 6.610783 5 Li s + 133 3.381141 7 Li py 75 -3.361892 5 Li py + 17 2.807419 1 Li pz 15 -2.754817 1 Li px + 105 2.716095 6 Li pz 103 -2.679828 6 Li px + 69 -2.421698 5 Li s 127 2.422545 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.351148D-02 - MO Center= -1.7D-02, -1.4D+00, -3.6D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.296356D-02 + MO Center= 2.2D-02, -3.4D-01, 1.1D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.771079 1 Li s 102 -18.350735 6 Li s - 103 5.200003 6 Li px 17 5.051334 1 Li pz - 15 5.025458 1 Li px 105 5.021764 6 Li pz - 16 -3.910056 1 Li py 104 3.679704 6 Li py - 76 -1.834807 5 Li pz 74 -1.808647 5 Li px + 17 -4.368015 1 Li pz 103 -4.347100 6 Li px + 105 4.285127 6 Li pz 15 4.170393 1 Li px + 74 3.088491 5 Li px 76 2.993130 5 Li pz + 132 -3.003634 7 Li px 134 -3.002279 7 Li pz + 101 -0.766834 6 Li pz 99 0.745969 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.334940D-02 - MO Center= -4.0D-02, -3.5D-01, -2.7D-02, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.275794D-02 + MO Center= -2.6D-02, -1.5D+00, -2.3D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.387691 6 Li pz 15 4.345064 1 Li px - 17 -4.273708 1 Li pz 103 -4.175872 6 Li px - 132 -3.100578 7 Li px 74 2.993562 5 Li px - 76 2.999472 5 Li pz 134 -2.996703 7 Li pz - 13 0.775874 1 Li pz 11 -0.758960 1 Li px + 14 20.554803 1 Li s 102 -20.395295 6 Li s + 15 5.386983 1 Li px 105 5.404352 6 Li pz + 103 5.363385 6 Li px 17 5.185300 1 Li pz + 16 -3.764028 1 Li py 104 3.458669 6 Li py + 98 -1.793561 6 Li s 10 1.769519 1 Li s - Vector 37 Occ=0.000000D+00 E=-2.244344D-02 - MO Center= 7.0D-02, 3.4D+00, 4.5D-02, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.181108D-02 + MO Center= 6.1D-02, 3.5D+00, 3.2D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.477413 5 Li s 131 -25.344686 7 Li s - 134 4.887518 7 Li pz 74 -4.814073 5 Li px - 76 4.725442 5 Li pz 132 -4.648345 7 Li px - 75 -4.180460 5 Li py 133 4.107313 7 Li py - 33 -2.439034 2 H s 53 2.425090 4 H s + 73 25.921540 5 Li s 131 -25.776053 7 Li s + 134 4.843244 7 Li pz 74 -4.770359 5 Li px + 76 4.725648 5 Li pz 132 -4.647472 7 Li px + 75 -4.373053 5 Li py 133 4.298033 7 Li py + 33 -2.447723 2 H s 53 2.432375 4 H s - Vector 38 Occ=0.000000D+00 E=-2.118945D-02 - MO Center= -8.1D-02, -6.0D-01, -4.3D-02, r^2= 8.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.068779D-02 + MO Center= -7.8D-02, -6.5D-01, -3.8D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.468874 1 Li s 131 -22.664721 7 Li s - 73 -22.511787 5 Li s 102 21.815833 6 Li s - 16 4.976233 1 Li py 104 4.868152 6 Li py - 98 -3.643736 6 Li s 75 3.608476 5 Li py - 134 3.617363 7 Li pz 10 -3.587069 1 Li s + 14 23.698203 1 Li s 131 -22.919004 7 Li s + 73 -22.744444 5 Li s 102 22.076665 6 Li s + 16 4.996243 1 Li py 104 4.963986 6 Li py + 75 3.635742 5 Li py 133 3.621060 7 Li py + 134 3.621257 7 Li pz 98 -3.593740 6 Li s - Vector 39 Occ=0.000000D+00 E=-1.773444D-02 - MO Center= -7.9D-03, 5.2D-01, 3.0D-03, r^2= 7.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.727043D-02 + MO Center= 6.9D-04, 5.7D-01, 1.4D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.444355 1 Li s 73 -6.405201 5 Li s - 131 -6.363727 7 Li s 102 5.968109 6 Li s - 69 -4.070848 5 Li s 127 -4.077388 7 Li s - 33 1.754281 2 H s 53 1.747870 4 H s - 104 1.708312 6 Li py 16 1.689260 1 Li py + 73 -6.092997 5 Li s 14 6.050101 1 Li s + 131 -6.042006 7 Li s 102 5.722678 6 Li s + 69 -4.085216 5 Li s 127 -4.092549 7 Li s + 33 1.718974 2 H s 53 1.711633 4 H s + 104 1.647645 6 Li py 130 1.641491 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.256588D-02 - MO Center= 1.4D-02, -3.2D-01, 1.3D-02, r^2= 4.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.230434D-02 + MO Center= 1.3D-02, -2.9D-01, 1.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.168270 1 Li s 102 -44.796339 6 Li s - 10 11.979172 1 Li s 98 -11.820981 6 Li s - 15 6.076032 1 Li px 17 6.000845 1 Li pz - 103 5.941290 6 Li px 105 5.821937 6 Li pz - 104 -4.747311 6 Li py 16 4.372689 1 Li py + 14 44.113199 1 Li s 102 -43.847265 6 Li s + 10 11.940299 1 Li s 98 -11.782883 6 Li s + 15 5.880390 1 Li px 17 5.808307 1 Li pz + 103 5.756985 6 Li px 105 5.640348 6 Li pz + 104 -4.773819 6 Li py 16 4.391300 1 Li py - Vector 41 Occ=0.000000D+00 E=-7.925132D-03 - MO Center= -2.1D-02, -1.3D+00, -2.8D-02, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.538137D-03 + MO Center= -2.0D-02, -1.3D+00, -2.7D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.395640 6 Li s 73 -15.582290 5 Li s - 131 -15.588108 7 Li s 14 15.082241 1 Li s - 69 -4.489311 5 Li s 127 -4.492300 7 Li s - 75 3.082091 5 Li py 98 3.089273 6 Li s - 133 3.058793 7 Li py 100 2.584245 6 Li py + 102 16.149712 6 Li s 73 -15.441154 5 Li s + 131 -15.447899 7 Li s 14 15.046354 1 Li s + 69 -4.522813 5 Li s 127 -4.525756 7 Li s + 98 3.128076 6 Li s 75 3.059611 5 Li py + 133 3.036574 7 Li py 100 2.591723 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.126527D-03 - MO Center= -1.1D-02, 1.5D-01, -1.3D-02, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-8.299542D-04 + MO Center= -9.6D-03, 1.4D-01, -1.1D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.642293 6 Li s 10 2.505905 1 Li s - 33 -2.382706 2 H s 53 -2.379559 4 H s - 15 -1.185431 1 Li px 17 -1.170186 1 Li pz - 14 -1.143801 1 Li s 103 1.105387 6 Li px - 105 1.086793 6 Li pz 99 -1.020261 6 Li px + 98 2.632592 6 Li s 10 2.507451 1 Li s + 33 -2.440081 2 H s 53 -2.437135 4 H s + 14 -1.242526 1 Li s 15 -1.197799 1 Li px + 17 -1.182622 1 Li pz 103 1.132815 6 Li px + 105 1.113522 6 Li pz 99 -1.003370 6 Li px - Vector 43 Occ=0.000000D+00 E= 4.980665D-03 - MO Center= 3.8D-02, -3.3D-01, 3.4D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.159150D-03 + MO Center= 3.9D-02, -3.4D-01, 3.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.001356 5 Li s 131 -1.004835 7 Li s - 17 0.882258 1 Li pz 15 -0.871220 1 Li px - 101 0.816038 6 Li pz 99 -0.804828 6 Li px - 105 -0.783502 6 Li pz 128 0.768995 7 Li px - 72 -0.762732 5 Li pz 103 0.766403 6 Li px + 73 1.019044 5 Li s 131 -1.021830 7 Li s + 17 0.887995 1 Li pz 15 -0.877090 1 Li px + 101 0.817936 6 Li pz 99 -0.806689 6 Li px + 105 -0.787201 6 Li pz 103 0.770186 6 Li px + 128 0.766584 7 Li px 72 -0.760278 5 Li pz - Vector 44 Occ=0.000000D+00 E= 7.321863D-03 - MO Center= -7.5D-02, 5.7D-01, -6.9D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 7.529413D-03 + MO Center= -7.6D-02, 5.5D-01, -7.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.712925 5 Li s 131 -17.710245 7 Li s - 33 -4.037170 2 H s 53 4.040356 4 H s - 134 3.230337 7 Li pz 74 -3.175957 5 Li px - 76 3.139984 5 Li pz 132 -3.095875 7 Li px - 69 -2.407509 5 Li s 127 2.410519 7 Li s + 73 17.763544 5 Li s 131 -17.760072 7 Li s + 33 -4.077880 2 H s 53 4.078910 4 H s + 134 3.232914 7 Li pz 74 -3.178437 5 Li px + 76 3.140890 5 Li pz 132 -3.096844 7 Li px + 69 -2.352574 5 Li s 127 2.359269 7 Li s - Vector 45 Occ=0.000000D+00 E= 8.314359D-03 - MO Center= -1.2D-01, 1.9D-02, -1.2D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 8.543210D-03 + MO Center= -1.2D-01, 4.4D-02, -1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.337578 5 Li s 127 6.336523 7 Li s - 14 -4.245794 1 Li s 33 -3.580602 2 H s - 53 -3.573717 4 H s 102 -2.287254 6 Li s - 71 -2.220435 5 Li py 129 -2.212349 7 Li py - 73 2.198100 5 Li s 131 2.161759 7 Li s + 69 6.315616 5 Li s 127 6.312939 7 Li s + 14 -4.047706 1 Li s 33 -3.549115 2 H s + 53 -3.544717 4 H s 71 -2.219002 5 Li py + 129 -2.211418 7 Li py 102 -2.192866 6 Li s + 73 2.055542 5 Li s 131 2.029211 7 Li s - Vector 46 Occ=0.000000D+00 E= 9.368519D-03 - MO Center= 9.7D-02, -6.2D-01, 9.3D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 9.580691D-03 + MO Center= 1.1D-01, -6.2D-01, 1.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.108623 6 Li s 14 -6.986956 1 Li s - 98 4.674885 6 Li s 10 -4.359296 1 Li s - 99 -2.406390 6 Li px 101 -2.362389 6 Li pz - 11 -2.134841 1 Li px 13 -2.109581 1 Li pz - 150 1.910757 8 H s 43 -1.748688 3 H s + 102 7.820831 6 Li s 14 -6.789501 1 Li s + 98 4.688941 6 Li s 10 -4.353040 1 Li s + 99 -2.405504 6 Li px 101 -2.361378 6 Li pz + 11 -2.129550 1 Li px 13 -2.104236 1 Li pz + 150 1.915858 8 H s 43 -1.752306 3 H s - Vector 47 Occ=0.000000D+00 E= 1.222275D-02 - MO Center= 2.7D-02, 5.7D-01, 2.8D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.245382D-02 + MO Center= 2.7D-02, 5.8D-01, 2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.935656 5 Li s 131 -13.996048 7 Li s - 75 -3.123607 5 Li py 133 3.117361 7 Li py - 53 2.391963 4 H s 33 -2.375166 2 H s - 17 2.119228 1 Li pz 15 -2.076584 1 Li px - 130 2.072277 7 Li pz 72 2.046330 5 Li pz + 73 13.640635 5 Li s 131 -13.701329 7 Li s + 75 -3.117712 5 Li py 133 3.112180 7 Li py + 53 2.343646 4 H s 33 -2.326795 2 H s + 17 2.105420 1 Li pz 130 2.073693 7 Li pz + 15 -2.062782 1 Li px 72 2.048067 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.681525D-02 - MO Center= -5.0D-04, 3.8D-01, -6.3D-03, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.713375D-02 + MO Center= 8.0D-04, 3.9D-01, -5.2D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.596294 1 Li s 102 14.924625 6 Li s - 73 -14.536240 5 Li s 131 -14.544942 7 Li s - 69 -4.732415 5 Li s 127 -4.725494 7 Li s - 43 3.994902 3 H s 150 3.633358 8 H s - 104 2.992032 6 Li py 16 2.971584 1 Li py + 14 15.682550 1 Li s 102 15.024372 6 Li s + 73 -14.630421 5 Li s 131 -14.640197 7 Li s + 69 -4.777881 5 Li s 127 -4.770415 7 Li s + 43 4.019858 3 H s 150 3.659596 8 H s + 104 3.007493 6 Li py 16 2.983605 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.338658D-02 - MO Center= -1.1D-02, -4.0D-01, -1.8D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.346875D-02 + MO Center= -1.1D-02, -3.9D-01, -1.8D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.429287 5 Li s 131 -19.402840 7 Li s - 69 -3.976670 5 Li s 127 3.964429 7 Li s - 53 -3.510066 4 H s 33 3.491038 2 H s - 134 2.993816 7 Li pz 74 -2.935921 5 Li px - 76 2.893053 5 Li pz 132 -2.856811 7 Li px + 73 19.630975 5 Li s 131 -19.602619 7 Li s + 69 -3.978610 5 Li s 127 3.966972 7 Li s + 53 -3.484768 4 H s 33 3.465595 2 H s + 134 3.025744 7 Li pz 74 -2.967440 5 Li px + 76 2.924114 5 Li pz 132 -2.887346 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.850966D-02 - MO Center= -4.5D-03, -1.3D-01, 4.1D-03, r^2= 2.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.855274D-02 + MO Center= -4.0D-03, -1.4D-01, 4.6D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.247593 5 Li s 127 6.260506 7 Li s - 98 -5.375613 6 Li s 10 -5.263576 1 Li s - 33 4.201999 2 H s 53 4.194616 4 H s - 43 -2.964424 3 H s 102 2.863439 6 Li s - 131 -2.820712 7 Li s 73 -2.750452 5 Li s + 69 6.210986 5 Li s 127 6.223977 7 Li s + 98 -5.356582 6 Li s 10 -5.251746 1 Li s + 33 4.202345 2 H s 53 4.194900 4 H s + 102 2.951581 6 Li s 43 -2.933406 3 H s + 131 -2.926255 7 Li s 73 -2.855088 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.451976D-02 - MO Center= -8.2D-03, -1.1D+00, -1.3D-02, r^2= 4.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.458569D-02 + MO Center= -8.7D-03, -1.1D+00, -1.4D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -52.179892 6 Li s 14 51.902259 1 Li s - 98 9.211951 6 Li s 10 -9.153782 1 Li s - 15 7.538025 1 Li px 17 7.439448 1 Li pz - 103 7.475982 6 Li px 105 7.335985 6 Li pz - 104 -3.895479 6 Li py 16 3.359702 1 Li py + 102 -52.245724 6 Li s 14 51.969531 1 Li s + 98 9.197664 6 Li s 10 -9.139098 1 Li s + 15 7.545868 1 Li px 17 7.447240 1 Li pz + 103 7.483348 6 Li px 105 7.343269 6 Li pz + 104 -3.900792 6 Li py 16 3.365465 1 Li py - Vector 52 Occ=0.000000D+00 E= 4.020426D-02 - MO Center= 1.4D-01, 1.0D+00, 1.4D-01, r^2= 2.0D+01 + Vector 52 Occ=0.000000D+00 E= 4.022706D-02 + MO Center= 1.3D-01, 1.1D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.058152 6 Li s 150 -6.942982 8 H s - 43 4.989219 3 H s 73 -4.806176 5 Li s - 131 -4.780100 7 Li s 98 -3.248727 6 Li s - 14 2.828340 1 Li s 69 2.736606 5 Li s - 127 2.730502 7 Li s 149 2.166190 8 H s + 150 -6.904194 8 H s 102 6.782614 6 Li s + 43 5.138664 3 H s 73 -4.462710 5 Li s + 131 -4.435951 7 Li s 98 -3.042635 6 Li s + 69 2.476931 5 Li s 127 2.470800 7 Li s + 14 2.394704 1 Li s 149 2.171893 8 H s - Vector 53 Occ=0.000000D+00 E= 4.068254D-02 - MO Center= -1.6D-01, -8.9D-01, -1.7D-01, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 4.073915D-02 + MO Center= -1.6D-01, -9.3D-01, -1.6D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.072939 1 Li s 73 -13.662458 5 Li s - 131 -13.675020 7 Li s 102 13.072224 6 Li s - 69 9.428791 5 Li s 127 9.436971 7 Li s - 10 -8.098586 1 Li s 98 -7.388310 6 Li s - 43 -5.505198 3 H s 16 3.017354 1 Li py + 14 15.240687 1 Li s 73 -13.875695 5 Li s + 131 -13.887235 7 Li s 102 13.339333 6 Li s + 69 9.494325 5 Li s 127 9.502260 7 Li s + 10 -8.134733 1 Li s 98 -7.477275 6 Li s + 43 -5.362715 3 H s 16 3.043179 1 Li py - Vector 54 Occ=0.000000D+00 E= 4.561096D-02 - MO Center= 2.5D-01, -9.0D-02, 2.5D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.567824D-02 + MO Center= 2.4D-01, -8.6D-02, 2.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.200655 6 Li pz 103 2.170327 6 Li px - 101 1.898101 6 Li pz 99 -1.862585 6 Li px - 17 1.669913 1 Li pz 15 -1.640240 1 Li px - 132 1.473458 7 Li px 128 -1.461759 7 Li px - 72 1.443686 5 Li pz 76 -1.448192 5 Li pz + 105 -2.205397 6 Li pz 103 2.175007 6 Li px + 101 1.888339 6 Li pz 99 -1.853004 6 Li px + 17 1.693016 1 Li pz 15 -1.662906 1 Li px + 132 1.484260 7 Li px 76 -1.458943 5 Li pz + 128 -1.456676 7 Li px 72 1.438540 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.607122D-02 - MO Center= -2.8D-01, -7.7D-01, -2.8D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 4.614162D-02 + MO Center= -2.7D-01, -7.7D-01, -2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.663857 5 Li s 127 -4.650260 7 Li s - 73 -4.553157 5 Li s 131 4.564957 7 Li s - 71 -2.106514 5 Li py 129 2.094989 7 Li py - 13 1.727449 1 Li pz 11 -1.697232 1 Li px - 17 -1.624973 1 Li pz 75 1.626706 5 Li py + 69 4.677450 5 Li s 73 -4.644812 5 Li s + 127 -4.663818 7 Li s 131 4.656624 7 Li s + 71 -2.114425 5 Li py 129 2.102886 7 Li py + 13 1.715431 1 Li pz 11 -1.685330 1 Li px + 75 1.653081 5 Li py 133 -1.653366 7 Li py - Vector 56 Occ=0.000000D+00 E= 5.263753D-02 - MO Center= -3.7D-02, -1.0D+00, -4.0D-02, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 5.273954D-02 + MO Center= -3.6D-02, -1.0D+00, -4.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.885411 6 Li s 14 3.692834 1 Li s - 12 2.659060 1 Li py 100 -2.602502 6 Li py - 10 2.236669 1 Li s 16 -2.137882 1 Li py - 98 -2.106428 6 Li s 104 1.994434 6 Li py - 103 1.576396 6 Li px 105 1.566991 6 Li pz + 102 -3.967989 6 Li s 14 3.789464 1 Li s + 12 2.661360 1 Li py 100 -2.604715 6 Li py + 10 2.233604 1 Li s 16 -2.151681 1 Li py + 98 -2.105126 6 Li s 104 2.010011 6 Li py + 103 1.599140 6 Li px 105 1.589491 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.157639D-02 - MO Center= -1.2D-02, -2.6D-01, -6.5D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.165895D-02 + MO Center= -1.2D-02, -2.6D-01, -6.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.760937 5 Li s 131 -10.707960 7 Li s - 33 -3.725753 2 H s 53 3.660467 4 H s - 69 -3.148057 5 Li s 127 3.142936 7 Li s - 134 2.070514 7 Li pz 74 -2.042186 5 Li px - 76 2.005179 5 Li pz 132 -1.972837 7 Li px + 73 10.805552 5 Li s 131 -10.752111 7 Li s + 33 -3.729312 2 H s 53 3.663801 4 H s + 69 -3.148969 5 Li s 127 3.143644 7 Li s + 134 2.077657 7 Li pz 74 -2.049251 5 Li px + 76 2.011866 5 Li pz 132 -1.979379 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.456063D-02 - MO Center= 1.8D-02, 9.8D-02, 1.3D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.462524D-02 + MO Center= 1.8D-02, 1.0D-01, 1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.496738 1 Li s 131 -6.118525 7 Li s - 53 6.041009 4 H s 33 5.994505 2 H s - 73 -5.995911 5 Li s 102 5.907656 6 Li s - 98 -3.757473 6 Li s 10 -3.672799 1 Li s - 16 1.358576 1 Li py 104 1.360791 6 Li py + 14 6.512719 1 Li s 131 -6.134315 7 Li s + 53 6.041290 4 H s 33 5.994602 2 H s + 73 -6.010719 5 Li s 102 5.922295 6 Li s + 98 -3.766443 6 Li s 10 -3.680878 1 Li s + 16 1.363069 1 Li py 104 1.365100 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.771915D-02 - MO Center= -8.8D-03, -5.1D-01, -9.6D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.780014D-02 + MO Center= -8.7D-03, -5.1D-01, -9.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.393685 1 Li s 102 -19.313394 6 Li s - 10 9.993526 1 Li s 98 -9.853879 6 Li s - 11 3.378542 1 Li px 13 3.334127 1 Li pz - 99 3.338729 6 Li px 101 3.278119 6 Li pz - 15 2.520252 1 Li px 17 2.490094 1 Li pz + 14 19.413598 1 Li s 102 -19.334242 6 Li s + 10 9.999791 1 Li s 98 -9.859797 6 Li s + 11 3.382652 1 Li px 13 3.338144 1 Li pz + 99 3.342933 6 Li px 101 3.282260 6 Li pz + 15 2.519191 1 Li px 17 2.489094 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.784923D-02 - MO Center= -1.4D-02, -5.0D-01, -1.3D-02, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.790832D-02 + MO Center= -1.4D-02, -5.1D-01, -1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.665570 5 Li s 127 7.678878 7 Li s - 102 -5.332346 6 Li s 14 -4.841400 1 Li s - 73 4.772585 5 Li s 131 4.751757 7 Li s - 98 -3.130991 6 Li s 33 -2.836052 2 H s - 43 -2.840468 3 H s 53 -2.823660 4 H s + 69 7.670428 5 Li s 127 7.683739 7 Li s + 102 -5.353156 6 Li s 14 -4.856497 1 Li s + 73 4.789981 5 Li s 131 4.768984 7 Li s + 98 -3.131034 6 Li s 33 -2.838720 2 H s + 43 -2.841255 3 H s 53 -2.826325 4 H s - Vector 61 Occ=0.000000D+00 E= 1.370793D-01 - MO Center= -6.0D-03, -4.4D-01, -8.8D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.371061D-01 + MO Center= -5.9D-03, -4.4D-01, -8.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.834419 5 Li s 131 -1.839029 7 Li s - 14 1.773967 1 Li s 102 1.779155 6 Li s - 98 1.577360 6 Li s 10 1.512580 1 Li s - 6 -1.104880 1 Li s 94 -1.108691 6 Li s - 100 1.094006 6 Li py 12 1.043094 1 Li py + 73 -1.847498 5 Li s 131 -1.852195 7 Li s + 14 1.788047 1 Li s 102 1.791996 6 Li s + 98 1.576584 6 Li s 10 1.511280 1 Li s + 6 -1.105177 1 Li s 94 -1.108937 6 Li s + 100 1.094967 6 Li py 12 1.043810 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.399426D-01 - MO Center= 7.4D-03, 4.0D-01, 8.7D-03, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.399444D-01 + MO Center= 7.5D-03, 4.0D-01, 8.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.814465 7 Li dxy 84 0.801024 5 Li dxy - 87 0.798517 5 Li dyz 145 -0.789746 7 Li dyz - 88 0.266767 5 Li dzz 141 -0.262683 7 Li dxx - 116 0.241267 6 Li dyz 113 -0.236904 6 Li dxy - 83 -0.229704 5 Li dxx 97 -0.228281 6 Li pz + 142 -0.814462 7 Li dxy 84 0.801036 5 Li dxy + 87 0.798506 5 Li dyz 145 -0.789749 7 Li dyz + 88 0.266767 5 Li dzz 141 -0.262689 7 Li dxx + 116 0.241241 6 Li dyz 113 -0.236896 6 Li dxy + 83 -0.229714 5 Li dxx 97 -0.228281 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.559525D-01 + Vector 63 Occ=0.000000D+00 E= 1.559528D-01 MO Center= -1.2D-02, 2.9D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.279540 2 H s 53 -3.286454 4 H s - 73 -1.402096 5 Li s 131 1.403979 7 Li s - 69 1.027606 5 Li s 127 -1.029455 7 Li s - 85 -0.716905 5 Li dxz 143 0.711317 7 Li dxz - 144 -0.597543 7 Li dyy 86 0.592217 5 Li dyy + 33 3.280012 2 H s 53 -3.286921 4 H s + 73 -1.404434 5 Li s 131 1.406299 7 Li s + 69 1.027975 5 Li s 127 -1.029828 7 Li s + 85 -0.716901 5 Li dxz 143 0.711317 7 Li dxz + 144 -0.597535 7 Li dyy 86 0.592208 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.641107D-01 + Vector 64 Occ=0.000000D+00 E= 1.641122D-01 MO Center= -3.3D-02, -1.6D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.525181 5 Li dzz 141 0.526334 7 Li dxx - 28 -0.493430 1 Li dyz 146 -0.486172 7 Li dzz - 25 0.483738 1 Li dxy 83 0.485701 5 Li dxx - 116 0.450468 6 Li dyz 113 -0.444869 6 Li dxy - 97 -0.416067 6 Li pz 9 0.411101 1 Li pz + 88 -0.525152 5 Li dzz 141 0.526304 7 Li dxx + 28 -0.493441 1 Li dyz 25 0.483745 1 Li dxy + 83 0.485692 5 Li dxx 146 -0.486160 7 Li dzz + 116 0.450494 6 Li dyz 113 -0.444901 6 Li dxy + 97 -0.416122 6 Li pz 9 0.411129 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.674106D-01 + Vector 65 Occ=0.000000D+00 E= 1.674077D-01 MO Center= -2.7D-02, -3.9D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.887451 1 Li s 102 -2.847908 6 Li s - 150 -1.692606 8 H s 43 1.592362 3 H s - 149 -1.279879 8 H s 42 1.247228 3 H s - 27 -0.736647 1 Li dyy 115 0.700763 6 Li dyy - 84 0.542779 5 Li dxy 145 0.534866 7 Li dyz + 14 2.888954 1 Li s 102 -2.848950 6 Li s + 150 -1.692396 8 H s 43 1.592174 3 H s + 149 -1.279670 8 H s 42 1.247010 3 H s + 27 -0.736625 1 Li dyy 115 0.700757 6 Li dyy + 84 0.542733 5 Li dxy 145 0.534802 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.754404D-01 + Vector 66 Occ=0.000000D+00 E= 1.754462D-01 MO Center= 3.2D-02, -6.8D-02, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.636588 2 H s 53 -1.632579 4 H s - 145 0.617751 7 Li dyz 84 -0.598135 5 Li dxy - 69 0.593479 5 Li s 127 -0.593425 7 Li s - 86 -0.576270 5 Li dyy 144 0.569305 7 Li dyy - 87 0.540569 5 Li dyz 142 -0.542074 7 Li dxy + 33 1.636356 2 H s 53 -1.632355 4 H s + 145 0.617811 7 Li dyz 84 -0.598190 5 Li dxy + 69 0.592820 5 Li s 127 -0.592743 7 Li s + 86 -0.576207 5 Li dyy 144 0.569243 7 Li dyy + 87 0.540630 5 Li dyz 142 -0.542127 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.933123D-01 + Vector 67 Occ=0.000000D+00 E= 1.933142D-01 MO Center= -1.5D-02, -3.1D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.501335 5 Li s 127 3.502659 7 Li s - 10 -1.976336 1 Li s 98 -1.917865 6 Li s - 43 -1.623497 3 H s 150 -1.406142 8 H s - 114 0.975328 6 Li dxz 26 0.957730 1 Li dxz - 12 -0.763194 1 Li py 100 -0.760121 6 Li py + 69 3.502650 5 Li s 127 3.503964 7 Li s + 10 -1.977731 1 Li s 98 -1.919198 6 Li s + 43 -1.623680 3 H s 150 -1.406348 8 H s + 114 0.975304 6 Li dxz 26 0.957686 1 Li dxz + 12 -0.763777 1 Li py 100 -0.760720 6 Li py - Vector 68 Occ=0.000000D+00 E= 2.140286D-01 - MO Center= -6.5D-04, 5.6D-01, -1.8D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.140449D-01 + MO Center= -6.8D-04, 5.6D-01, -1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.511052 5 Li s 127 -2.420058 7 Li s - 53 2.255106 4 H s 33 -2.223384 2 H s - 131 -1.610335 7 Li s 73 1.566726 5 Li s - 85 -1.405470 5 Li dxz 143 1.395806 7 Li dxz - 72 1.253195 5 Li pz 70 -1.228787 5 Li px + 69 2.511159 5 Li s 127 -2.420316 7 Li s + 53 2.255724 4 H s 33 -2.224033 2 H s + 131 -1.609585 7 Li s 73 1.565974 5 Li s + 85 -1.405495 5 Li dxz 143 1.395865 7 Li dxz + 72 1.253628 5 Li pz 70 -1.229193 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.157794D-01 + Vector 69 Occ=0.000000D+00 E= 2.157928D-01 MO Center= 3.5D-02, -7.7D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.409955 6 Li s 10 4.042347 1 Li s - 127 -2.910608 7 Li s 32 -2.842725 2 H s - 52 -2.852831 4 H s 69 -2.838300 5 Li s - 102 -1.588551 6 Li s 73 1.331020 5 Li s - 100 1.295299 6 Li py 131 1.273341 7 Li s + 98 4.411417 6 Li s 10 4.041481 1 Li s + 127 -2.910375 7 Li s 32 -2.843233 2 H s + 52 -2.853308 4 H s 69 -2.838191 5 Li s + 102 -1.595518 6 Li s 73 1.334189 5 Li s + 100 1.295448 6 Li py 131 1.276659 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.174443D-01 + Vector 70 Occ=0.000000D+00 E= 2.174501D-01 MO Center= -2.0D-02, -4.3D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.854758 1 Li s 102 -4.555695 6 Li s - 10 -2.016319 1 Li s 7 -1.625457 1 Li px - 9 -1.602329 1 Li pz 95 -1.498661 6 Li px - 97 -1.471600 6 Li pz 98 1.248465 6 Li s - 6 -1.107967 1 Li s 94 1.012095 6 Li s + 14 4.857216 1 Li s 102 -4.555375 6 Li s + 10 -2.018758 1 Li s 7 -1.625495 1 Li px + 9 -1.602367 1 Li pz 95 -1.497988 6 Li px + 97 -1.470942 6 Li pz 98 1.245380 6 Li s + 6 -1.107830 1 Li s 94 1.011459 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.243254D-01 + Vector 71 Occ=0.000000D+00 E= 2.243300D-01 MO Center= -1.8D-02, -1.0D+00, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.907172 6 Li dxx 24 0.901699 1 Li dxx - 117 -0.899508 6 Li dzz 29 -0.894434 1 Li dzz - 28 0.346078 1 Li dyz 25 -0.333248 1 Li dxy - 88 -0.317740 5 Li dzz 146 -0.313194 7 Li dzz - 141 0.305419 7 Li dxx 83 0.300159 5 Li dxx + 112 0.907162 6 Li dxx 24 0.901663 1 Li dxx + 117 -0.899512 6 Li dzz 29 -0.894413 1 Li dzz + 28 0.346071 1 Li dyz 25 -0.333237 1 Li dxy + 88 -0.317750 5 Li dzz 146 -0.313212 7 Li dzz + 141 0.305465 7 Li dxx 83 0.300210 5 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.255211D-01 + Vector 72 Occ=0.000000D+00 E= 2.255341D-01 MO Center= -1.4D-02, -7.3D-02, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.457606 2 H s 53 3.469320 4 H s - 69 -2.769425 5 Li s 127 -2.773038 7 Li s - 32 1.833968 2 H s 52 1.834381 4 H s - 14 0.982508 1 Li s 114 0.981293 6 Li dxz - 26 0.952429 1 Li dxz 67 0.946195 5 Li py + 33 3.457916 2 H s 53 3.469618 4 H s + 69 -2.771377 5 Li s 127 -2.774981 7 Li s + 32 1.833318 2 H s 52 1.833735 4 H s + 14 0.983775 1 Li s 114 0.981341 6 Li dxz + 26 0.952502 1 Li dxz 67 0.946034 5 Li py - Vector 73 Occ=0.000000D+00 E= 2.445115D-01 + Vector 73 Occ=0.000000D+00 E= 2.445135D-01 MO Center= -3.9D-02, -3.0D-01, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.200887 6 Li s 14 -2.856294 1 Li s - 10 -2.458820 1 Li s 98 2.143283 6 Li s - 149 -1.601540 8 H s 42 1.515835 3 H s - 11 -1.033463 1 Li px 13 -1.020131 1 Li pz - 43 0.979396 3 H s 99 -0.971374 6 Li px + 102 3.201458 6 Li s 14 -2.856495 1 Li s + 10 -2.459513 1 Li s 98 2.144145 6 Li s + 149 -1.601309 8 H s 42 1.515683 3 H s + 11 -1.033809 1 Li px 13 -1.020473 1 Li pz + 43 0.979215 3 H s 99 -0.971777 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.769879D-01 + Vector 74 Occ=0.000000D+00 E= 2.769936D-01 MO Center= 4.4D-03, 4.0D-01, 6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.071648 2 H s 53 2.073420 4 H s - 42 1.712161 3 H s 69 -1.487192 5 Li s - 127 -1.490005 7 Li s 149 1.491861 8 H s - 65 -1.359305 5 Li s 123 -1.358748 7 Li s - 85 1.259092 5 Li dxz 143 1.256703 7 Li dxz + 33 2.072087 2 H s 53 2.073843 4 H s + 42 1.711745 3 H s 69 -1.487701 5 Li s + 127 -1.490525 7 Li s 149 1.491498 8 H s + 65 -1.357498 5 Li s 123 -1.356949 7 Li s + 85 1.259027 5 Li dxz 143 1.256629 7 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.877665D-01 - MO Center= 1.5D-02, 2.1D-01, -1.8D-04, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.877846D-01 + MO Center= 1.5D-02, 2.1D-01, -1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.540206 1 Li s 73 -3.430314 5 Li s - 131 -3.388020 7 Li s 102 3.007534 6 Li s - 52 -2.848257 4 H s 32 -2.823550 2 H s - 67 -1.789361 5 Li py 125 -1.764394 7 Li py - 65 1.655491 5 Li s 123 1.638266 7 Li s + 14 3.550238 1 Li s 73 -3.440229 5 Li s + 131 -3.397805 7 Li s 102 3.016983 6 Li s + 52 -2.849189 4 H s 32 -2.824432 2 H s + 67 -1.789693 5 Li py 125 -1.764695 7 Li py + 65 1.655947 5 Li s 123 1.638695 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.913080D-01 + Vector 76 Occ=0.000000D+00 E= 2.913150D-01 MO Center= -2.7D-02, -6.7D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.462007 7 Li s 73 4.411918 5 Li s - 69 -3.608866 5 Li s 127 3.610954 7 Li s - 32 -2.828961 2 H s 52 2.797816 4 H s - 123 1.992992 7 Li s 65 -1.970527 5 Li s - 125 -1.920443 7 Li py 67 1.905892 5 Li py + 131 -4.467536 7 Li s 73 4.417321 5 Li s + 69 -3.609474 5 Li s 127 3.611549 7 Li s + 32 -2.828394 2 H s 52 2.797198 4 H s + 123 1.992508 7 Li s 65 -1.970032 5 Li s + 125 -1.920322 7 Li py 67 1.905752 5 Li py - Vector 77 Occ=0.000000D+00 E= 3.144642D-01 + Vector 77 Occ=0.000000D+00 E= 3.144724D-01 MO Center= -2.1D-03, -1.7D-01, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.771595 2 H s 52 -4.778580 4 H s - 73 -3.804729 5 Li s 131 3.794008 7 Li s - 65 2.021268 5 Li s 123 -2.013287 7 Li s - 67 -1.749488 5 Li py 125 1.746792 7 Li py - 9 -1.280274 1 Li pz 97 -1.281317 6 Li pz + 32 4.773163 2 H s 52 -4.780179 4 H s + 73 -3.805040 5 Li s 131 3.794397 7 Li s + 65 2.021313 5 Li s 123 -2.013397 7 Li s + 67 -1.750051 5 Li py 125 1.747367 7 Li py + 9 -1.280649 1 Li pz 97 -1.281674 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.151876D-01 - MO Center= 5.9D-03, -2.9D-01, -4.1D-03, r^2= 1.1D+01 + Vector 78 Occ=0.000000D+00 E= 3.151913D-01 + MO Center= 5.9D-03, -2.9D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.606644 1 Li s 102 -10.416299 6 Li s - 98 6.670381 6 Li s 10 -6.516897 1 Li s - 7 -2.550105 1 Li px 9 -2.503968 1 Li pz - 95 -2.496891 6 Li px 97 -2.448266 6 Li pz - 94 2.376173 6 Li s 6 -2.340388 1 Li s + 14 10.597262 1 Li s 102 -10.407495 6 Li s + 98 6.668990 6 Li s 10 -6.515834 1 Li s + 7 -2.548365 1 Li px 9 -2.502395 1 Li pz + 95 -2.495288 6 Li px 97 -2.446819 6 Li pz + 94 2.375068 6 Li s 6 -2.339507 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.200678D-01 - MO Center= -2.8D-03, 9.4D-01, 1.1D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.200928D-01 + MO Center= -2.7D-03, 9.4D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.063494 6 Li s 131 -2.483753 7 Li s - 73 -2.468606 5 Li s 149 -1.585904 8 H s - 42 -1.551255 3 H s 14 1.478114 1 Li s - 43 1.330619 3 H s 150 1.265212 8 H s - 10 1.127602 1 Li s 123 0.995390 7 Li s + 102 3.066955 6 Li s 131 -2.492337 7 Li s + 73 -2.477404 5 Li s 149 -1.586606 8 H s + 42 -1.551904 3 H s 14 1.491546 1 Li s + 43 1.332411 3 H s 150 1.266985 8 H s + 10 1.126359 1 Li s 123 0.996358 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.211487D-01 - MO Center= -6.6D-03, -6.2D-01, -5.5D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.211522D-01 + MO Center= -6.5D-03, -6.2D-01, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.182667 6 Li dyz 113 -1.170201 6 Li dxy - 28 -1.134960 1 Li dyz 25 1.119229 1 Li dxy - 142 0.896866 7 Li dxy 87 -0.875421 5 Li dyz - 84 -0.851924 5 Li dxy 145 0.823577 7 Li dyz - 13 -0.589822 1 Li pz 101 0.591915 6 Li pz + 116 1.182722 6 Li dyz 113 -1.170264 6 Li dxy + 28 -1.134885 1 Li dyz 25 1.119263 1 Li dxy + 142 0.897013 7 Li dxy 87 -0.875365 5 Li dyz + 84 -0.852011 5 Li dxy 145 0.823460 7 Li dyz + 13 -0.589889 1 Li pz 101 0.592045 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.306160D-01 + Vector 81 Occ=0.000000D+00 E= 3.306407D-01 MO Center= -1.7D-02, -7.0D-01, -1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.334146 1 Li s 102 -21.245491 6 Li s - 15 3.026861 1 Li px 7 -2.977242 1 Li px - 17 2.984078 1 Li pz 95 -2.963279 6 Li px - 103 2.977543 6 Li px 9 -2.926639 1 Li pz - 97 -2.919229 6 Li pz 105 2.923560 6 Li pz + 14 21.345659 1 Li s 102 -21.256728 6 Li s + 15 3.028256 1 Li px 7 -2.978304 1 Li px + 17 2.985465 1 Li pz 95 -2.964360 6 Li px + 103 2.978833 6 Li px 9 -2.927716 1 Li pz + 97 -2.920292 6 Li pz 105 2.924801 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.404243D-01 + Vector 82 Occ=0.000000D+00 E= 3.404464D-01 MO Center= 2.0D-03, 8.9D-01, 5.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.248991 5 Li s 131 -6.251550 7 Li s - 32 2.211070 2 H s 52 -2.211175 4 H s - 65 -2.126721 5 Li s 123 2.121438 7 Li s - 69 -1.675057 5 Li s 86 1.671067 5 Li dyy - 127 1.665936 7 Li s 144 -1.669609 7 Li dyy + 73 6.254797 5 Li s 131 -6.257314 7 Li s + 32 2.209648 2 H s 52 -2.209751 4 H s + 65 -2.127376 5 Li s 123 2.122113 7 Li s + 69 -1.675499 5 Li s 86 1.671160 5 Li dyy + 127 1.666384 7 Li s 144 -1.669716 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.488541D-01 + Vector 83 Occ=0.000000D+00 E= 3.488790D-01 MO Center= 1.2D-02, 9.6D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.135788 5 Li s 127 3.136974 7 Li s - 14 -2.468630 1 Li s 42 2.254749 3 H s - 43 -2.253054 3 H s 149 2.207253 8 H s - 150 -2.174953 8 H s 65 2.116339 5 Li s - 102 -2.118497 6 Li s 123 2.119653 7 Li s + 69 3.138457 5 Li s 127 3.139625 7 Li s + 14 -2.473910 1 Li s 42 2.254709 3 H s + 43 -2.254584 3 H s 149 2.207303 8 H s + 150 -2.176346 8 H s 65 2.116551 5 Li s + 102 -2.123686 6 Li s 123 2.119850 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.699964D-01 - MO Center= -3.9D-02, -8.2D-01, -4.2D-02, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.700157D-01 + MO Center= -3.9D-02, -8.2D-01, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.635073 6 Li s 14 6.564537 1 Li s - 73 -6.292595 5 Li s 131 -6.288518 7 Li s - 10 -3.209273 1 Li s 98 -3.212252 6 Li s - 69 2.956880 5 Li s 127 2.955627 7 Li s - 6 -2.559693 1 Li s 94 -2.515803 6 Li s + 102 6.639041 6 Li s 14 6.572855 1 Li s + 73 -6.298667 5 Li s 131 -6.294534 7 Li s + 10 -3.209500 1 Li s 98 -3.213186 6 Li s + 69 2.957392 5 Li s 127 2.956131 7 Li s + 6 -2.559936 1 Li s 94 -2.516154 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.712932D-01 - MO Center= 1.0D-02, -1.1D+00, 2.7D-03, r^2= 9.5D+00 + Vector 85 Occ=0.000000D+00 E= 3.713044D-01 + MO Center= 1.1D-02, -1.1D+00, 3.2D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.845341 6 Li s 14 7.663343 1 Li s - 10 1.155494 1 Li s 104 -1.140979 6 Li py - 98 -1.066762 6 Li s 114 -1.067944 6 Li dxz - 16 1.056724 1 Li py 26 1.053658 1 Li dxz - 99 0.997487 6 Li px 11 0.985739 1 Li px + 102 -7.855370 6 Li s 14 7.668938 1 Li s + 10 1.155635 1 Li s 104 -1.143162 6 Li py + 98 -1.065161 6 Li s 114 -1.067494 6 Li dxz + 16 1.057998 1 Li py 26 1.053068 1 Li dxz + 99 0.997939 6 Li px 11 0.986134 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.770192D-01 + Vector 86 Occ=0.000000D+00 E= 3.770426D-01 MO Center= -7.6D-04, 1.0D-01, -7.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.610707 5 Li s 131 -5.618009 7 Li s - 32 1.511444 2 H s 52 -1.514950 4 H s - 75 -1.077200 5 Li py 133 1.069998 7 Li py - 65 -0.946488 5 Li s 123 0.939868 7 Li s - 69 -0.931199 5 Li s 127 0.913156 7 Li s + 73 5.614745 5 Li s 131 -5.622141 7 Li s + 32 1.510544 2 H s 52 -1.514055 4 H s + 75 -1.078714 5 Li py 133 1.071523 7 Li py + 65 -0.946286 5 Li s 123 0.939673 7 Li s + 69 -0.930984 5 Li s 127 0.913000 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.868584D-01 - MO Center= 5.5D-02, 8.5D-01, -4.0D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.868691D-01 + MO Center= 5.5D-02, 8.5D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.009248 5 Li px 68 0.998416 5 Li pz - 124 -0.972897 7 Li px 126 -0.951058 7 Li pz - 70 -0.660975 5 Li px 62 -0.654723 5 Li px - 72 -0.655719 5 Li pz 64 -0.642325 5 Li pz - 120 0.633472 7 Li px 128 0.633801 7 Li px + 66 1.009086 5 Li px 68 0.998224 5 Li pz + 124 -0.973138 7 Li px 126 -0.951311 7 Li pz + 70 -0.661007 5 Li px 62 -0.654629 5 Li px + 72 -0.655716 5 Li pz 64 -0.642217 5 Li pz + 120 0.633575 7 Li px 128 0.634078 7 Li px - Vector 88 Occ=0.000000D+00 E= 3.875696D-01 - MO Center= -5.2D-02, -1.1D+00, 4.2D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.875867D-01 + MO Center= -5.1D-02, -1.1D+00, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.997565 6 Li s 102 2.996490 6 Li s - 14 -2.955184 1 Li s 10 -2.715114 1 Li s - 94 2.453063 6 Li s 6 -2.383195 1 Li s - 112 -1.753005 6 Li dxx 117 -1.753715 6 Li dzz - 24 1.693009 1 Li dxx 29 1.690883 1 Li dzz + 98 2.998838 6 Li s 102 3.002834 6 Li s + 14 -2.960694 1 Li s 10 -2.716496 1 Li s + 94 2.452252 6 Li s 6 -2.382438 1 Li s + 112 -1.752889 6 Li dxx 117 -1.753593 6 Li dzz + 24 1.692914 1 Li dxx 29 1.690794 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.932706D-01 + Vector 89 Occ=0.000000D+00 E= 3.932797D-01 MO Center= -3.0D-02, 7.8D-02, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.213198 5 Li s 127 5.218918 7 Li s - 10 -2.975579 1 Li s 98 -2.673118 6 Li s - 43 -2.376521 3 H s 150 -2.177885 8 H s - 65 1.989788 5 Li s 123 1.995694 7 Li s - 32 1.914984 2 H s 52 1.917335 4 H s + 69 5.212459 5 Li s 127 5.218170 7 Li s + 10 -2.975525 1 Li s 98 -2.672798 6 Li s + 43 -2.375523 3 H s 150 -2.176981 8 H s + 65 1.989552 5 Li s 123 1.995452 7 Li s + 32 1.914809 2 H s 52 1.917161 4 H s - Vector 90 Occ=0.000000D+00 E= 4.035463D-01 + Vector 90 Occ=0.000000D+00 E= 4.035577D-01 MO Center= -1.7D-02, -8.0D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.864835 2 H s 52 -2.859402 4 H s - 73 2.137036 5 Li s 131 -2.138105 7 Li s - 9 -1.855532 1 Li pz 97 -1.846230 6 Li pz - 7 1.824214 1 Li px 95 1.814953 6 Li px - 33 -1.587047 2 H s 53 1.578859 4 H s + 32 2.864891 2 H s 52 -2.859464 4 H s + 73 2.137326 5 Li s 131 -2.138406 7 Li s + 9 -1.855706 1 Li pz 97 -1.846377 6 Li pz + 7 1.824376 1 Li px 95 1.815084 6 Li px + 33 -1.586901 2 H s 53 1.578722 4 H s - Vector 91 Occ=0.000000D+00 E= 4.195468D-01 + Vector 91 Occ=0.000000D+00 E= 4.195643D-01 MO Center= 5.8D-02, -9.7D-01, 5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.857581 6 Li s 73 -2.503843 5 Li s - 131 -2.498878 7 Li s 14 2.193204 1 Li s - 69 1.613288 5 Li s 127 1.612172 7 Li s - 96 -1.294839 6 Li py 98 -1.187271 6 Li s - 10 -1.141765 1 Li s 8 -1.090312 1 Li py + 102 2.861390 6 Li s 73 -2.507131 5 Li s + 131 -2.502163 7 Li s 14 2.196046 1 Li s + 69 1.611562 5 Li s 127 1.610443 7 Li s + 96 -1.295017 6 Li py 98 -1.186335 6 Li s + 10 -1.140707 1 Li s 8 -1.090489 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.314402D-01 + Vector 92 Occ=0.000000D+00 E= 4.314471D-01 MO Center= -9.3D-02, -4.7D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.871398 1 Li s 102 -3.684973 6 Li s - 26 2.313760 1 Li dxz 114 -2.316394 6 Li dxz - 95 1.901500 6 Li px 7 1.872737 1 Li px - 97 1.881747 6 Li pz 8 -1.843382 1 Li py - 9 1.831656 1 Li pz 96 1.502141 6 Li py + 14 3.873763 1 Li s 102 -3.686794 6 Li s + 26 2.313622 1 Li dxz 114 -2.316256 6 Li dxz + 95 1.901539 6 Li px 7 1.872769 1 Li px + 97 1.881775 6 Li pz 8 -1.843331 1 Li py + 9 1.831704 1 Li pz 96 1.502089 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.533046D-01 + Vector 93 Occ=0.000000D+00 E= 4.533115D-01 MO Center= 1.5D-02, -9.3D-01, -4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.748053 4 H s 33 4.646087 2 H s - 52 -3.906985 4 H s 32 -3.805367 2 H s - 14 2.128908 1 Li s 69 -1.927175 5 Li s - 127 -1.882298 7 Li s 102 1.852940 6 Li s - 131 -1.860956 7 Li s 73 -1.789517 5 Li s + 53 4.748411 4 H s 33 4.646635 2 H s + 52 -3.907250 4 H s 32 -3.805804 2 H s + 14 2.129692 1 Li s 69 -1.927646 5 Li s + 127 -1.882848 7 Li s 102 1.853577 6 Li s + 131 -1.861579 7 Li s 73 -1.790142 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.555766D-01 - MO Center= -4.3D-02, -1.0D+00, 1.1D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.555829D-01 + MO Center= -4.3D-02, -1.0D+00, 1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.213601 2 H s 53 3.059750 4 H s - 32 3.000184 2 H s 52 -2.876237 4 H s - 73 2.168669 5 Li s 131 -2.117102 7 Li s - 67 -1.619145 5 Li py 125 1.588565 7 Li py - 127 1.499799 7 Li s 86 1.478327 5 Li dyy + 33 -3.213775 2 H s 53 3.060219 4 H s + 32 3.001072 2 H s 52 -2.877361 4 H s + 73 2.172063 5 Li s 131 -2.120581 7 Li s + 67 -1.619317 5 Li py 125 1.588787 7 Li py + 127 1.500279 7 Li s 86 1.478442 5 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.561589D-01 + Vector 95 Occ=0.000000D+00 E= 4.561635D-01 MO Center= -2.4D-02, -1.1D+00, -3.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.923169 1 Li pz 97 1.920708 6 Li pz - 7 1.894376 1 Li px 95 -1.888308 6 Li px - 116 1.053994 6 Li dyz 113 -1.028271 6 Li dxy - 28 -1.002261 1 Li dyz 25 0.996372 1 Li dxy - 66 0.919985 5 Li px 124 -0.910014 7 Li px + 9 -1.922819 1 Li pz 97 1.921123 6 Li pz + 7 1.894024 1 Li px 95 -1.888690 6 Li px + 116 1.054481 6 Li dyz 113 -1.028742 6 Li dxy + 28 -1.001742 1 Li dyz 25 0.995852 1 Li dxy + 66 0.919499 5 Li px 124 -0.910472 7 Li px - Vector 96 Occ=0.000000D+00 E= 4.755140D-01 + Vector 96 Occ=0.000000D+00 E= 4.755147D-01 MO Center= 3.4D-02, 1.7D+00, 4.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.486156 6 Li s 14 6.197202 1 Li s - 43 -4.356888 3 H s 42 4.333280 3 H s - 149 -4.238388 8 H s 150 4.154622 8 H s - 7 -1.595174 1 Li px 95 -1.591223 6 Li px - 9 -1.576734 1 Li pz 97 -1.556404 6 Li pz + 102 -6.489815 6 Li s 14 6.200405 1 Li s + 43 -4.356680 3 H s 42 4.333080 3 H s + 149 -4.238183 8 H s 150 4.154428 8 H s + 7 -1.594796 1 Li px 95 -1.590827 6 Li px + 9 -1.576359 1 Li pz 97 -1.556011 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.934139D-01 + Vector 97 Occ=0.000000D+00 E= 4.934098D-01 MO Center= 1.5D-02, 7.3D-01, 1.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 1.994346 5 Li s 123 1.990240 7 Li s - 32 1.756831 2 H s 52 1.751435 4 H s - 86 -1.560442 5 Li dyy 144 -1.554054 7 Li dyy - 69 -1.311144 5 Li s 127 -1.311660 7 Li s - 88 -1.179428 5 Li dzz 141 -1.176609 7 Li dxx + 65 1.994113 5 Li s 123 1.990014 7 Li s + 32 1.757259 2 H s 52 1.751882 4 H s + 86 -1.560378 5 Li dyy 144 -1.553991 7 Li dyy + 69 -1.310308 5 Li s 127 -1.310823 7 Li s + 88 -1.179340 5 Li dzz 141 -1.176528 7 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.404435D-01 + Vector 98 Occ=0.000000D+00 E= 5.404402D-01 MO Center= 1.6D-02, -4.1D-02, 1.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.633167 1 Li s 102 -7.651119 6 Li s - 7 -3.519892 1 Li px 95 -3.520690 6 Li px - 9 -3.470763 1 Li pz 97 -3.454067 6 Li pz - 112 2.748071 6 Li dxx 24 -2.720959 1 Li dxx - 117 2.708961 6 Li dzz 29 -2.689094 1 Li dzz + 14 7.636471 1 Li s 102 -7.654357 6 Li s + 7 -3.520308 1 Li px 95 -3.521101 6 Li px + 9 -3.471165 1 Li pz 97 -3.454467 6 Li pz + 112 2.748245 6 Li dxx 24 -2.721154 1 Li dxx + 117 2.709134 6 Li dzz 29 -2.689284 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.911909D-01 + MO Center= 1.8D-03, 4.8D-01, 4.2D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.775314 5 Li s 131 -3.781092 7 Li s + 65 2.607460 5 Li s 123 -2.605099 7 Li s + 86 -2.002807 5 Li dyy 144 1.991107 7 Li dyy + 67 1.926280 5 Li py 125 -1.912561 7 Li py + 146 1.617806 7 Li dzz 33 -1.600283 2 H s + + Vector 100 Occ=0.000000D+00 E= 6.813474D-01 + MO Center= 2.1D-02, 8.5D-01, 2.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.666807 2 H s 52 -2.670544 4 H s + 73 1.489720 5 Li s 131 -1.465406 7 Li s + 65 1.450726 5 Li s 123 -1.448716 7 Li s + 33 -1.297662 2 H s 53 1.289274 4 H s + 88 -0.973617 5 Li dzz 141 0.948824 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.890983D-01 + MO Center= -2.0D-02, -3.7D-01, -2.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.908225 1 Li s 6 3.866643 1 Li s + 94 3.827645 6 Li s 73 -3.629014 5 Li s + 131 -3.644702 7 Li s 102 3.570238 6 Li s + 115 -2.425085 6 Li dyy 27 -2.409076 1 Li dyy + 96 -2.353102 6 Li py 8 -2.299770 1 Li py + + Vector 102 Occ=0.000000D+00 E= 7.416631D-01 + MO Center= 3.3D-02, 8.0D-01, 1.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.459875 3 H s 126 2.439041 7 Li pz + 66 2.411830 5 Li px 68 -2.393445 5 Li pz + 124 -2.344260 7 Li px 149 2.302815 8 H s + 14 -2.182775 1 Li s 73 1.976715 5 Li s + 83 -1.961194 5 Li dxx 88 -1.966057 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.501041D-01 + MO Center= -2.8D-02, -6.2D-01, -6.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.885847 4 H s 123 1.859451 7 Li s + 32 1.836451 2 H s 65 -1.790293 5 Li s + 141 -0.916179 7 Li dxx 146 -0.916538 7 Li dzz + 88 0.852453 5 Li dzz 131 0.841611 7 Li s + 83 0.834001 5 Li dxx 73 -0.769416 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.818291D-01 + MO Center= -1.8D-01, -1.1D+00, 1.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.035602 1 Li pz 95 1.016502 6 Li px + 29 0.942559 1 Li dzz 112 -0.917324 6 Li dxx + 24 -0.899158 1 Li dxx 117 0.896322 6 Li dzz + 97 -0.836479 6 Li pz 7 -0.804745 1 Li px + 37 0.704782 2 H px 39 0.692909 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.825934D-01 + MO Center= 1.5D-01, -8.1D-01, -1.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.659080 1 Li s 102 -2.429901 6 Li s + 94 2.284236 6 Li s 6 -2.147818 1 Li s + 98 -1.495984 6 Li s 10 1.365772 1 Li s + 7 -1.115589 1 Li px 150 1.115736 8 H s + 43 -1.097081 3 H s 97 -0.997415 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.160328D-01 + MO Center= 2.3D-02, 1.0D+00, 2.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.354701 1 Li s 14 1.351760 1 Li s + 94 1.259870 6 Li s 73 -1.238673 5 Li s + 131 -1.238414 7 Li s 102 1.184363 6 Li s + 8 -1.109399 1 Li py 27 -1.071591 1 Li dyy + 96 -1.040941 6 Li py 126 -1.043645 7 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.625809D-01 + MO Center= 2.0D-02, 1.6D+00, 2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.865303 3 H pz 47 0.852103 3 H px + 156 0.827950 8 H pz 154 -0.815052 8 H px + 88 0.439090 5 Li dzz 141 -0.438562 7 Li dxx + 66 0.385735 5 Li px 126 -0.383410 7 Li pz + 32 -0.376044 2 H s 52 0.374533 4 H s + + Vector 108 Occ=0.000000D+00 E= 8.708554D-01 + MO Center= 2.5D-02, -3.2D-01, -4.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.677516 5 Li s 123 1.606762 7 Li s + 73 -1.024856 5 Li s 14 1.012594 1 Li s + 131 -0.950545 7 Li s 67 -0.911891 5 Li py + 102 0.912831 6 Li s 125 -0.837712 7 Li py + 6 -0.760430 1 Li s 94 -0.753241 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.762584D-01 + MO Center= -9.7D-03, -2.1D-01, 6.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.102415 2 H s 52 -3.093435 4 H s + 123 -1.427311 7 Li s 65 1.330605 5 Li s + 131 1.300999 7 Li s 73 -1.246406 5 Li s + 125 1.250262 7 Li py 67 -1.211088 5 Li py + 124 -0.958714 7 Li px 68 0.936829 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.325488D-01 + MO Center= 1.5D-02, 8.6D-01, 1.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.967173 6 Li s 14 6.742347 1 Li s + 7 -1.990806 1 Li px 9 -1.964665 1 Li pz + 95 -1.968858 6 Li px 97 -1.931455 6 Li pz + 42 1.356037 3 H s 149 -1.162423 8 H s + 26 -1.144483 1 Li dxz 96 1.113955 6 Li py + + Vector 111 Occ=0.000000D+00 E= 9.645635D-01 + MO Center= 2.4D-02, -2.4D-01, 2.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.046932 2 H s 52 3.048694 4 H s + 65 -1.664336 5 Li s 123 -1.671508 7 Li s + 149 1.369216 8 H s 42 1.286405 3 H s + 85 0.731702 5 Li dxz 143 0.732623 7 Li dxz + 14 -0.728005 1 Li s 95 0.719414 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.115065D+00 + MO Center= 2.8D-02, 8.6D-01, 4.2D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.978382 3 H s 148 -1.960861 8 H s + 94 -1.639500 6 Li s 6 1.572947 1 Li s + 14 1.569048 1 Li s 102 -1.472484 6 Li s + 154 0.984939 8 H px 47 0.974712 3 H px + 49 0.962618 3 H pz 156 0.967370 8 H pz + + Vector 113 Occ=0.000000D+00 E= 1.116921D+00 + MO Center= -1.3D-02, 3.8D-01, 1.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.879375 7 Li dxy 78 0.868294 5 Li dxy + 139 -0.863958 7 Li dyz 81 0.856813 5 Li dyz + 142 0.689276 7 Li dxy 84 -0.673470 5 Li dxy + 87 -0.675262 5 Li dyz 145 0.666404 7 Li dyz + 9 -0.461074 1 Li pz 95 -0.454403 6 Li px + + Vector 114 Occ=0.000000D+00 E= 1.127571D+00 + MO Center= -8.2D-03, -3.5D-02, -1.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.605825 1 Li s 98 -2.579348 6 Li s + 6 1.143238 1 Li s 94 -1.130175 6 Li s + 102 -1.103473 6 Li s 14 1.078191 1 Li s + 136 0.743049 7 Li dxy 81 0.735500 5 Li dyz + 78 0.731647 5 Li dxy 139 0.716062 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.140440D+00 + MO Center= -8.1D-03, 7.4D-01, -7.3D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.651405 5 Li dxx 140 -0.644418 7 Li dzz + 82 -0.504314 5 Li dzz 135 0.496602 7 Li dxx + 53 -0.483619 4 H s 33 0.479481 2 H s + 83 -0.457065 5 Li dxx 146 0.455683 7 Li dzz + 137 -0.420392 7 Li dxz 79 0.389853 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.141770D+00 + MO Center= 3.4D-02, 7.9D-01, 2.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.960790 4 H s 33 0.954750 2 H s + 79 0.784104 5 Li dxz 137 -0.754154 7 Li dxz + 139 -0.515280 7 Li dyz 78 0.506198 5 Li dxy + 135 -0.452714 7 Li dxx 69 0.450381 5 Li s + 97 -0.441141 6 Li pz 82 0.436255 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.151571D+00 + MO Center= 1.0D-01, -7.0D-01, -1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.619497 5 Li s 127 2.272895 7 Li s + 98 -2.102706 6 Li s 10 -2.057603 1 Li s + 94 -1.668493 6 Li s 6 -1.621204 1 Li s + 65 1.554107 5 Li s 73 -1.424633 5 Li s + 14 1.207825 1 Li s 102 1.206858 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.151951D+00 + MO Center= -1.4D-01, -4.3D-01, 8.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.249137 7 Li s 127 1.990997 7 Li s + 65 -1.976240 5 Li s 131 -1.940989 7 Li s + 73 1.676963 5 Li s 69 -1.516935 5 Li s + 22 0.825466 1 Li dyz 107 -0.788010 6 Li dxy + 28 -0.753502 1 Li dyz 53 0.733554 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.161757D+00 + MO Center= -2.4D-02, 5.8D-01, -2.0D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.572926 7 Li s 69 1.550211 5 Li s + 33 -1.394579 2 H s 53 -1.380938 4 H s + 14 -1.299947 1 Li s 73 1.201125 5 Li s + 43 -1.185599 3 H s 102 -1.186064 6 Li s + 131 1.180331 7 Li s 150 -1.154841 8 H s + + Vector 120 Occ=0.000000D+00 E= 1.176344D+00 + MO Center= -1.4D-02, -8.1D-01, -1.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.935002 1 Li s 94 -3.910416 6 Li s + 27 -1.582419 1 Li dyy 115 1.571546 6 Li dyy + 98 -1.474496 6 Li s 10 1.460190 1 Li s + 114 -1.163143 6 Li dxz 26 1.157345 1 Li dxz + 29 -0.924696 1 Li dzz 117 0.923411 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.179852D+00 + MO Center= 3.0D-03, -1.1D+00, -2.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.854743 1 Li dyz 110 0.845223 6 Li dyz + 19 0.836587 1 Li dxy 107 -0.838955 6 Li dxy + 116 -0.784106 6 Li dyz 113 0.773147 6 Li dxy + 28 0.767940 1 Li dyz 25 -0.757830 1 Li dxy + 9 0.467972 1 Li pz 7 -0.452739 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.203050D+00 + MO Center= -4.3D-02, -1.0D+00, -4.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.561362 1 Li s 94 -2.550066 6 Li s + 98 -1.080714 6 Li s 20 -1.059263 1 Li dxz + 108 1.061549 6 Li dxz 10 1.039429 1 Li s + 26 0.932850 1 Li dxz 114 -0.935349 6 Li dxz + 102 0.846071 6 Li s 14 -0.819545 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.207117D+00 + MO Center= -5.5D-03, 8.4D-02, -2.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.308897 4 H s 33 1.272851 2 H s + 85 0.978438 5 Li dxz 143 -0.975099 7 Li dxz + 79 -0.924884 5 Li dxz 137 0.917798 7 Li dxz + 68 -0.539203 5 Li pz 124 0.526857 7 Li px + 126 -0.526584 7 Li pz 66 0.521022 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.212855D+00 + MO Center= -7.7D-02, -5.7D-01, -6.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.937498 2 H s 53 1.915808 4 H s + 123 -1.246080 7 Li s 65 -1.239814 5 Li s + 102 1.195826 6 Li s 32 -1.000777 2 H s + 52 -0.997123 4 H s 98 -0.920339 6 Li s + 73 -0.885538 5 Li s 131 -0.881586 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.249566D+00 + MO Center= -1.1D-01, 8.4D-02, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.367415 5 Li s 123 3.362378 7 Li s + 6 2.728831 1 Li s 94 2.312683 6 Li s + 102 2.240833 6 Li s 73 -1.484192 5 Li s + 131 -1.483393 7 Li s 112 -1.326974 6 Li dxx + 117 -1.316846 6 Li dzz 24 -1.287659 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.259924D+00 + MO Center= 1.9D-01, -6.6D-01, 1.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.138394 1 Li s 102 -5.634137 6 Li s + 94 2.061223 6 Li s 7 -1.568594 1 Li px + 9 -1.552565 1 Li pz 95 -1.378005 6 Li px + 97 -1.348024 6 Li pz 149 -1.251757 8 H s + 6 -1.240125 1 Li s 25 -1.096940 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.262994D+00 + MO Center= -1.3D-02, -6.3D-01, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.181821 5 Li s 123 1.183075 7 Li s + 98 -1.065619 6 Li s 69 1.056369 5 Li s + 127 1.054278 7 Li s 10 -0.992776 1 Li s + 6 0.933703 1 Li s 94 0.760750 6 Li s + 20 0.745352 1 Li dxz 108 0.732315 6 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.263817D+00 + MO Center= -2.4D-02, -8.3D-01, -1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.528536 6 Li dyz 22 -0.517621 1 Li dyz + 23 -0.510807 1 Li dzz 107 -0.505708 6 Li dxy + 18 0.494715 1 Li dxx 111 -0.492955 6 Li dzz + 106 0.477230 6 Li dxx 19 0.456979 1 Li dxy + 136 -0.369879 7 Li dxy 78 0.351166 5 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.290139D+00 + MO Center= -7.4D-03, -1.9D-01, -7.0D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.742080 5 Li s 123 -2.751044 7 Li s + 83 -1.114712 5 Li dxx 88 -1.113779 5 Li dzz + 141 1.115727 7 Li dxx 146 1.115171 7 Li dzz + 86 -1.033741 5 Li dyy 144 1.036355 7 Li dyy + 80 -0.940204 5 Li dyy 138 0.936281 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.326112D+00 + MO Center= -1.5D-02, -6.8D-01, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.150322 5 Li s 123 -2.154680 7 Li s + 73 -1.098781 5 Li s 131 1.101929 7 Li s + 86 -0.721110 5 Li dyy 144 0.724146 7 Li dyy + 33 0.608327 2 H s 53 -0.611016 4 H s + 140 0.584589 7 Li dzz 77 -0.577511 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.346308D+00 + MO Center= -2.2D-03, -3.3D-01, 1.5D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.117725 5 Li s 127 -2.118156 7 Li s + 6 2.029564 1 Li s 102 -1.951607 6 Li s + 73 1.713651 5 Li s 131 1.715485 7 Li s + 10 1.550743 1 Li s 98 1.550067 6 Li s + 94 1.511352 6 Li s 14 -1.496312 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.365674D+00 + MO Center= 3.1D-02, 1.5D+00, 3.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.994100 8 H s 41 3.869244 3 H s + 94 -2.258700 6 Li s 14 2.247369 1 Li s + 47 2.200682 3 H px 154 2.179219 8 H px + 49 2.165955 3 H pz 156 2.147066 8 H pz + 149 -1.877914 8 H s 42 1.804329 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.491696D+00 + MO Center= -1.1D-02, 7.6D-02, -3.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.255561 5 Li s 123 13.080480 7 Li s + 6 10.141667 1 Li s 94 9.650719 6 Li s + 83 -4.599179 5 Li dxx 88 -4.605325 5 Li dzz + 86 -4.536872 5 Li dyy 141 -4.539503 7 Li dxx + 146 -4.552037 7 Li dzz 144 -4.474167 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.497540D+00 + MO Center= -5.9D-03, 9.5D-01, 2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.930777 7 Li s 65 16.803143 5 Li s + 144 5.800247 7 Li dyy 86 -5.762553 5 Li dyy + 146 5.637540 7 Li dzz 83 -5.583721 5 Li dxx + 141 5.609720 7 Li dxx 88 -5.569469 5 Li dzz + 119 2.893521 7 Li s 61 -2.871349 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.564836D+00 + MO Center= -1.7D-02, -6.0D-01, -1.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.305466 1 Li s 94 14.292560 6 Li s + 65 -10.243197 5 Li s 123 -10.258012 7 Li s + 115 -5.301710 6 Li dyy 27 -5.267465 1 Li dyy + 24 -5.093743 1 Li dxx 29 -5.096326 1 Li dzz + 112 -5.054249 6 Li dxx 117 -5.050584 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.587619D+00 + MO Center= -1.1D-02, -1.4D+00, -1.8D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.580062 6 Li s 6 16.310029 1 Li s + 112 6.400735 6 Li dxx 117 6.374683 6 Li dzz + 24 -6.342920 1 Li dxx 29 -6.322166 1 Li dzz + 115 5.879548 6 Li dyy 27 -5.762351 1 Li dyy + 14 5.080223 1 Li s 102 -5.005406 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.333426D+00 + MO Center= 3.5D-02, 1.8D+00, 4.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.446546 3 H s 148 -3.374519 8 H s + 42 -2.120920 3 H s 149 1.998905 8 H s + 43 1.787124 3 H s 150 -1.648587 8 H s + 40 -1.161077 3 H s 147 1.103393 8 H s + 47 0.631175 3 H px 49 0.621539 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.347096D+00 + MO Center= 1.4D-02, -4.5D-01, 1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.193572 2 H s 52 2.187938 4 H s + 33 -1.772717 2 H s 53 -1.768603 4 H s + 31 -1.727125 2 H s 51 -1.722275 4 H s + 69 1.609429 5 Li s 127 1.611051 7 Li s + 65 1.358636 5 Li s 123 1.355915 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.362766D+00 + MO Center= -1.6D-02, -9.9D-01, -2.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.737426 2 H s 52 -2.747653 4 H s + 31 -1.932489 2 H s 51 1.939174 4 H s + 33 -1.545735 2 H s 53 1.551316 4 H s + 30 1.156814 2 H s 50 -1.160778 4 H s + 73 1.131397 5 Li s 131 -1.134650 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.380576D+00 + MO Center= 2.8D-02, 1.3D+00, 3.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.765068 3 H s 69 -1.699693 5 Li s + 127 -1.698347 7 Li s 41 1.634273 3 H s + 150 1.602227 8 H s 148 1.556609 8 H s + 42 -1.502239 3 H s 149 -1.437532 8 H s + 10 1.270511 1 Li s 98 1.254375 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.128691D+00 + MO Center= 5.0D-02, 1.8D+00, 5.8D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.886080 5 Li s 123 0.886048 7 Li s + 148 0.713716 8 H s 41 0.704761 3 H s + 44 0.546139 3 H px 151 -0.543354 8 H px + 46 0.538120 3 H pz 153 -0.534762 8 H pz + 69 -0.497327 5 Li s 127 -0.497458 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.736798D+00 + MO Center= 2.8D-02, 7.1D-01, 3.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.078012 6 Li s 6 1.069416 1 Li s + 65 0.823508 5 Li s 123 0.823496 7 Li s + 42 0.776903 3 H s 149 0.754411 8 H s + 14 -0.712280 1 Li s 152 0.701827 8 H py + 32 -0.696935 2 H s 52 -0.693697 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.756245D+00 + MO Center= 2.9D-02, 5.4D-01, 2.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.021290 2 H s 52 -1.024242 4 H s + 153 0.478077 8 H pz 151 -0.470611 8 H px + 46 0.451368 3 H pz 44 -0.444840 3 H px + 56 0.365973 4 H pz 34 -0.356871 2 H px + 36 0.352543 2 H pz 54 -0.347669 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.764513D+00 + MO Center= 6.2D-03, 4.2D-01, 1.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.899719 1 Li s 94 -0.840149 6 Li s + 98 0.695625 6 Li s 45 0.660828 3 H py + 10 -0.651737 1 Li s 152 -0.628319 8 H py + 48 -0.529547 3 H py 155 0.500980 8 H py + 54 -0.439743 4 H px 34 -0.436258 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.774572D+00 + MO Center= 3.2D-02, 1.8D+00, 4.1D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.662381 3 H pz 44 0.652510 3 H px + 153 0.629414 8 H pz 151 -0.620181 8 H px + 49 0.538889 3 H pz 47 -0.530962 3 H px + 156 -0.517086 8 H pz 154 0.509528 8 H px + 141 0.122813 7 Li dxx 88 -0.121752 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.837550D+00 + MO Center= 1.8D-02, 2.7D-01, 2.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.034438 2 H s 52 -1.034179 4 H s + 65 0.980736 5 Li s 123 -0.982295 7 Li s + 153 -0.442860 8 H pz 151 0.436322 8 H px + 35 -0.428156 2 H py 55 0.425065 4 H py + 46 -0.420445 3 H pz 44 0.414109 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.850583D+00 + MO Center= -3.1D-02, -9.9D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.649925 2 H px 54 -0.650829 4 H px + 36 0.646688 2 H pz 56 -0.632657 4 H pz + 37 -0.507986 2 H px 57 0.508631 4 H px + 39 -0.505362 2 H pz 59 0.494523 4 H pz + 9 -0.369976 1 Li pz 95 -0.363359 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.863460D+00 + MO Center= 1.6D-02, 3.4D-01, -5.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.770280 6 Li s 14 3.699142 1 Li s + 7 -1.078497 1 Li px 9 -1.057311 1 Li pz + 95 -1.053584 6 Li px 97 -1.039111 6 Li pz + 24 -0.713640 1 Li dxx 29 -0.701579 1 Li dzz + 112 0.703882 6 Li dxx 117 0.696519 6 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.889728D+00 + MO Center= -2.1D-02, -1.0D+00, -2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.745978 4 H py 35 0.742150 2 H py + 38 -0.627826 2 H py 58 0.630709 4 H py + 67 0.480753 5 Li py 125 -0.479149 7 Li py + 36 0.403308 2 H pz 54 -0.391343 4 H px + 73 0.385017 5 Li s 131 -0.385245 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.920319D+00 + MO Center= -8.7D-03, -6.4D-01, -1.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.810180 1 Li s 35 0.741772 2 H py + 55 0.744191 4 H py 73 -0.676981 5 Li s + 131 -0.678405 7 Li s 38 -0.648417 2 H py + 58 -0.650271 4 H py 67 -0.608608 5 Li py + 125 -0.603707 7 Li py 126 -0.593274 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.964619D+00 + MO Center= 6.2D-03, -3.0D-01, 3.1D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.382950 2 H s 52 1.385227 4 H s + 65 -0.813938 5 Li s 123 -0.811847 7 Li s + 149 0.599909 8 H s 33 -0.588666 2 H s + 53 -0.589164 4 H s 42 0.557551 3 H s + 56 -0.552365 4 H pz 34 -0.542078 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.323686D+00 + MO Center= 4.5D-02, 8.9D-01, -2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.157900 5 Li s 123 -3.084266 7 Li s + 60 -1.159170 5 Li s 118 1.131327 7 Li s + 61 0.932258 5 Li s 119 -0.909510 7 Li s + 83 -0.819942 5 Li dxx 86 -0.817734 5 Li dyy + 88 -0.821035 5 Li dzz 141 0.803489 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.326812D+00 + MO Center= -3.1D-02, 8.6D-01, 5.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.061770 7 Li s 65 2.986003 5 Li s + 118 -1.167113 7 Li s 60 -1.139124 5 Li s + 119 0.959592 7 Li s 61 0.936993 5 Li s + 144 -0.773688 7 Li dyy 86 -0.753808 5 Li dyy + 138 -0.721133 7 Li dyy 80 -0.703637 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.329899D+00 + MO Center= -2.6D-02, -1.3D+00, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.101375 1 Li s 94 -3.089997 6 Li s + 1 -1.149983 1 Li s 89 1.146755 6 Li s + 2 0.945376 1 Li s 90 -0.942881 6 Li s + 27 -0.720142 1 Li dyy 115 0.711291 6 Li dyy + 24 -0.696772 1 Li dxx 29 -0.698504 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.394048D+00 + MO Center= -2.1D-02, -1.3D+00, -2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.036878 1 Li s 94 3.046580 6 Li s + 1 -1.129662 1 Li s 89 -1.132404 6 Li s + 2 0.920661 1 Li s 90 0.922608 6 Li s + 117 -0.784315 6 Li dzz 24 -0.780390 1 Li dxx + 112 -0.784099 6 Li dxx 29 -0.780134 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.835035D+00 + MO Center= 5.0D-02, 1.8D+00, 5.8D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.206665 3 H s 148 -1.212248 8 H s + 149 -1.031401 8 H s 42 1.026053 3 H s + 47 0.907107 3 H px 154 0.909464 8 H px + 49 0.893008 3 H pz 156 0.895836 8 H pz + 44 -0.765651 3 H px 151 -0.766921 8 H px alpha - beta orbital overlaps @@ -33008,27 +51785,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 15 16 19 17 18 21 - overlap 0.886 0.856 0.973 0.855 0.977 0.981 0.875 0.788 0.884 0.667 + overlap 0.886 0.856 0.973 0.855 0.977 0.980 0.872 0.787 0.886 0.677 alpha 21 22 23 24 25 26 27 28 29 30 beta 23 22 28 24 20 21 24 26 30 29 - overlap 0.864 0.689 0.988 0.619 0.969 0.632 0.677 0.933 0.833 0.852 + overlap 0.865 0.694 0.988 0.616 0.969 0.626 0.679 0.947 0.855 0.853 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 37 36 34 39 38 40 - overlap 0.954 0.884 0.961 0.920 0.874 0.886 0.981 0.771 0.763 0.941 + beta 31 32 33 36 35 37 34 39 38 40 + overlap 0.954 0.912 0.962 0.918 0.967 0.934 0.960 0.840 0.831 0.932 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 47 44 46 48 49 52 - overlap 0.940 0.931 0.976 0.853 0.970 0.960 0.942 0.847 0.971 0.872 + overlap 0.941 0.931 0.976 0.855 0.985 0.976 0.942 0.847 0.970 0.878 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 54 56 55 51 53 57 58 60 59 - overlap 0.916 0.972 0.710 0.964 0.748 0.905 0.955 0.964 0.914 0.893 + overlap 0.915 0.974 0.712 0.966 0.749 0.913 0.955 0.964 0.911 0.890 alpha 61 62 63 64 65 66 67 68 69 70 @@ -33053,7 +51830,7 @@ task dft frequencies numerical alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 109 108 110 - overlap 0.997 0.993 0.989 0.993 0.992 0.997 0.999 0.964 0.966 0.998 + overlap 0.997 0.993 0.989 0.993 0.992 0.997 0.999 0.965 0.966 0.998 alpha 111 112 113 114 115 116 117 118 119 120 @@ -33063,17 +51840,17 @@ task dft frequencies numerical alpha 121 122 123 124 125 126 127 128 129 130 beta 120 124 123 122 125 126 127 128 129 131 - overlap 0.935 0.975 0.989 0.891 0.983 0.952 0.991 0.983 0.993 0.886 + overlap 0.935 0.975 0.989 0.891 0.983 0.952 0.991 0.983 0.993 0.884 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 137 138 139 140 - overlap 0.991 0.885 0.997 0.998 0.998 0.999 0.989 0.969 1.000 0.969 + overlap 0.991 0.884 0.997 0.998 0.998 0.999 0.989 0.970 1.000 0.969 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 146 147 145 149 150 148 - overlap 0.995 0.958 0.866 0.940 0.867 0.892 0.891 0.998 0.842 0.934 + overlap 0.995 0.958 0.866 0.940 0.867 0.891 0.890 0.998 0.842 0.934 alpha 151 152 153 154 155 156 @@ -33088,13 +51865,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.01087992 y = -0.28454131 z = -0.01231891 + x = -0.01087739 y = -0.28460550 z = -0.01231707 moments of inertia (a.u.) ------------------ - 357.737023387089 -1.289756553226 76.969415127603 - -1.289756553226 399.832870857951 -0.576248957791 - 76.969415127603 -0.576248957791 355.199068295365 + 357.739571868703 -1.289807844156 76.970629224022 + -1.289807844156 399.836973850117 -0.576551336320 + 76.970629224022 -0.576551336320 355.201074642204 Multipole analysis of the density --------------------------------- @@ -33103,18 +51880,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.009411 0.049047 0.045528 -0.085164 - 1 0 1 0 0.273382 0.504825 1.916735 -2.148179 - 1 0 0 1 0.009008 0.051082 0.053174 -0.095248 + 1 1 0 0 0.009397 0.049009 0.045525 -0.085137 + 1 0 1 0 0.273158 0.505111 1.916912 -2.148865 + 1 0 0 1 0.008995 0.051049 0.053174 -0.095228 - 2 2 0 0 -4.616021 -53.869170 -40.926529 90.179679 - 2 1 1 0 0.240251 -0.242297 -0.555740 1.038288 - 2 1 0 1 -7.169697 12.472434 17.701578 -37.343709 - 2 0 2 0 -5.346845 -49.022482 -41.854065 85.529702 - 2 0 1 1 0.193779 -0.129459 -0.443431 0.766669 - 2 0 0 2 -4.388135 -54.294497 -41.502297 91.408660 + 2 2 0 0 -4.615769 -53.869430 -40.926638 90.180300 + 2 1 1 0 0.240218 -0.242344 -0.555747 1.038310 + 2 1 0 1 -7.170132 12.472286 17.701578 -37.343996 + 2 0 2 0 -5.346780 -49.023117 -41.854589 85.530926 + 2 0 1 1 0.193758 -0.129570 -0.443503 0.766832 + 2 0 0 2 -4.387860 -54.294886 -41.502475 91.409502 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 25.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -33130,26 +51967,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.140721 -2.460657 -2.120165 -0.000611 -0.000734 -0.000616 - 2 h -2.090436 -1.900286 2.039790 0.000383 0.000105 -0.000446 - 3 h -0.520702 3.475441 -0.495271 -0.003830 -0.001552 -0.003783 - 4 h 2.015055 -1.878461 -2.130230 -0.000470 0.000074 0.000417 - 5 li 3.028941 1.672112 -3.045933 -0.000086 0.002442 0.000325 - 6 li 2.050705 -2.595319 2.004669 0.000604 -0.000635 0.000576 - 7 li -3.004890 1.638741 3.086443 0.000322 0.002410 -0.000094 - 8 h 0.708812 3.390498 0.715423 0.003687 -0.002111 0.003621 + 1 li -2.140723 -2.460727 -2.120174 -0.000611 -0.000734 -0.000616 + 2 h -2.090400 -1.900225 2.039744 0.000383 0.000108 -0.000446 + 3 h -0.520737 3.475547 -0.495303 -0.003840 -0.001551 -0.003793 + 4 h 2.015012 -1.878405 -2.130194 -0.000470 0.000077 0.000417 + 5 li 3.028967 1.672009 -3.045952 -0.000085 0.002440 0.000324 + 6 li 2.050711 -2.595390 2.004675 0.000604 -0.000636 0.000576 + 7 li -3.004905 1.638641 3.086474 0.000322 0.002408 -0.000094 + 8 h 0.708840 3.390617 0.715455 0.003697 -0.002111 0.003631 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.94 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -29.68803299 -8.4D-04 0.00383 0.00180 0.04954 0.12473 548.2 +@ 7 -29.68803323 -8.4D-04 0.00384 0.00180 0.04956 0.12479 37.3 @@ -33184,9 +52021,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -33210,7 +52047,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -33222,1985 +52059,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 530.0 - Time prior to 1st pass: 530.0 + Time after variat. SCF: 37.4 + Time prior to 1st pass: 37.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000047942360 + Grid integrated density: 15.000047928938 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6883978120 -4.83D+01 9.75D-04 1.09D-04 534.6 - 2.29D-04 6.91D-05 - Grid integrated density: 15.000047500005 + d= 0,ls=0.0,diis 1 -29.6883977970 -4.83D+01 9.72D-04 1.08D-04 37.7 + 2.29D-04 6.89D-05 + Grid integrated density: 15.000047487578 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6885045169 -1.07D-04 7.21D-04 1.41D-04 539.0 - 4.72D-05 1.88D-05 - Grid integrated density: 15.000048000001 + d= 0,ls=0.0,diis 2 -29.6885042112 -1.06D-04 7.20D-04 1.41D-04 37.9 + 4.71D-05 1.87D-05 + Grid integrated density: 15.000047986515 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6885651428 -6.06D-05 1.45D-04 6.54D-06 543.4 - 2.21D-05 1.52D-06 - Grid integrated density: 15.000048000279 + d= 0,ls=0.0,diis 3 -29.6885646487 -6.04D-05 1.45D-04 6.50D-06 38.1 + 2.21D-05 1.51D-06 + Grid integrated density: 15.000047986930 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6885681727 -3.03D-06 9.38D-05 8.80D-07 548.1 - 9.62D-06 5.63D-07 - Grid integrated density: 15.000048007834 + d= 0,ls=0.0,diis 4 -29.6885676591 -3.01D-06 9.36D-05 8.77D-07 38.4 + 9.55D-06 5.61D-07 + Grid integrated density: 15.000047994562 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6885687678 -5.95D-07 5.70D-05 4.08D-07 553.1 - 3.99D-06 2.43D-07 - Grid integrated density: 15.000048012877 + d= 0,ls=0.0,diis 5 -29.6885682523 -5.93D-07 5.68D-05 4.06D-07 38.6 + 3.99D-06 2.41D-07 + Grid integrated density: 15.000047999592 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6885694759 -7.08D-07 1.42D-05 4.34D-08 557.5 - 1.50D-06 2.96D-08 - Grid integrated density: 15.000048015353 + d= 0,ls=0.0,diis 6 -29.6885689566 -7.04D-07 1.42D-05 4.33D-08 38.9 + 1.49D-06 2.95D-08 + Grid integrated density: 15.000048002042 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6885695479 -7.20D-08 4.56D-06 3.99D-09 561.9 - 8.34D-07 1.90D-09 + d= 0,ls=0.0,diis 7 -29.6885690287 -7.21D-08 4.49D-06 3.98D-09 39.1 + 8.54D-07 1.90D-09 - Total DFT energy = -29.688569547915 - One electron energy = -75.951303944279 - Coulomb energy = 33.424429283798 - Exchange-Corr. energy = -5.821534766769 - Nuclear repulsion energy = 18.659839879334 + Total DFT energy = -29.688569028743 + One electron energy = -75.951525432143 + Coulomb energy = 33.424538565060 + Exchange-Corr. energy = -5.821534173954 + Nuclear repulsion energy = 18.659952012294 - Numeric. integr. density = 15.000048015353 + Numeric. integr. density = 15.000048002042 - Total iterative time = 31.9s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787094D+00 + Vector 1 Occ=1.000000D+00 E=-1.787095D+00 MO Center= 1.6D+00, 8.5D-01, -1.6D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.585000 5 Li s 61 0.432583 5 Li s + 60 0.585009 5 Li s 61 0.432590 5 Li s + 65 0.100766 5 Li s 118 0.053947 7 Li s + 86 -0.041283 5 Li dyy 83 -0.040309 5 Li dxx + 88 -0.040410 5 Li dzz 119 0.039437 7 Li s + 73 -0.025313 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.787067D+00 + Vector 2 Occ=1.000000D+00 E=-1.787068D+00 MO Center= -1.6D+00, 8.3D-01, 1.6D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.584987 7 Li s 119 0.432664 7 Li s + 118 0.584997 7 Li s 119 0.432671 7 Li s + 123 0.100466 7 Li s 60 -0.053827 5 Li s + 144 -0.041140 7 Li dyy 61 -0.040266 5 Li s + 141 -0.039975 7 Li dxx 146 -0.040024 7 Li dzz + 131 -0.030333 7 Li s 73 0.029809 5 Li s Vector 3 Occ=1.000000D+00 E=-1.763593D+00 MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.554670 1 Li s 2 0.407251 1 Li s - 89 0.194940 6 Li s + 1 0.554611 1 Li s 2 0.407209 1 Li s + 89 0.195105 6 Li s 90 0.143901 6 Li s + 6 0.109091 1 Li s 24 -0.044269 1 Li dxx + 29 -0.044241 1 Li dzz 27 -0.043896 1 Li dyy + 94 0.038352 6 Li s 14 -0.028855 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763415D+00 + Vector 4 Occ=1.000000D+00 E=-1.763414D+00 MO Center= 8.5D-01, -1.4D+00, 8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.554768 6 Li s 90 0.406781 6 Li s - 1 -0.195218 1 Li s + 89 0.554710 6 Li s 90 0.406739 6 Li s + 1 -0.195383 1 Li s 2 -0.142610 1 Li s + 94 0.109334 6 Li s 112 -0.046253 6 Li dxx + 117 -0.046135 6 Li dzz 115 -0.044191 6 Li dyy + 6 -0.038530 1 Li s 98 0.027434 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.208129D-01 + Vector 5 Occ=1.000000D+00 E=-4.208147D-01 MO Center= 5.1D-02, 1.8D+00, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241382 3 H s 148 0.240731 8 H s - 149 0.171874 8 H s 42 0.170312 3 H s - 40 0.167510 3 H s 147 0.167528 8 H s + 41 0.241383 3 H s 148 0.240732 8 H s + 149 0.171870 8 H s 42 0.170309 3 H s + 40 0.167509 3 H s 147 0.167527 8 H s + 65 0.075021 5 Li s 123 0.074968 7 Li s + 69 0.050868 5 Li s 127 0.050868 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.862162D-01 + Vector 6 Occ=1.000000D+00 E=-2.862153D-01 MO Center= -1.7D-02, -8.4D-01, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.215132 2 H s 52 0.215227 4 H s - 6 0.213949 1 Li s 94 0.211740 6 Li s + 32 0.215130 2 H s 52 0.215227 4 H s + 6 0.213946 1 Li s 94 0.211740 6 Li s 31 0.169598 2 H s 51 0.169693 4 H s + 65 0.117118 5 Li s 123 0.117018 7 Li s + 30 0.111218 2 H s 50 0.111275 4 H s - Vector 7 Occ=1.000000D+00 E=-2.543229D-01 + Vector 7 Occ=1.000000D+00 E=-2.543225D-01 MO Center= -1.8D-02, -8.7D-01, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254732 2 H s 52 -0.254620 4 H s - 31 0.190177 2 H s 51 -0.190096 4 H s + 32 0.254733 2 H s 52 -0.254621 4 H s + 31 0.190177 2 H s 51 -0.190095 4 H s 65 -0.166801 5 Li s 123 0.166836 7 Li s + 30 0.122707 2 H s 50 -0.122652 4 H s + 97 0.067937 6 Li pz 9 0.067528 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.687209D-01 - MO Center= -1.2D-02, 5.4D-01, -9.8D-03, r^2= 9.3D+00 + Vector 8 Occ=1.000000D+00 E=-1.687222D-01 + MO Center= -1.2D-02, 5.4D-01, -9.7D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.593534 1 Li s 102 -0.587720 6 Li s - 150 -0.470826 8 H s 43 0.460913 3 H s - 10 0.409699 1 Li s 98 -0.409843 6 Li s - 149 -0.228456 8 H s 42 0.226174 3 H s - 6 0.176627 1 Li s 94 -0.177162 6 Li s + 14 0.593279 1 Li s 102 -0.587578 6 Li s + 150 -0.470843 8 H s 43 0.460945 3 H s + 10 0.409674 1 Li s 98 -0.409812 6 Li s + 149 -0.228464 8 H s 42 0.226186 3 H s + 6 0.176614 1 Li s 94 -0.177155 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.455464D-01 + Vector 9 Occ=0.000000D+00 E=-1.455463D-01 MO Center= 5.8D-02, 1.2D+00, 5.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.382310 1 Li s 98 0.336609 6 Li s - 65 0.189012 5 Li s 123 0.188550 7 Li s - 14 0.164209 1 Li s + 10 0.382399 1 Li s 98 0.336727 6 Li s + 65 0.189037 5 Li s 123 0.188570 7 Li s + 14 0.163271 1 Li s 69 0.147691 5 Li s + 127 0.146923 7 Li s 12 0.145277 1 Li py + 71 0.144360 5 Li py 129 0.142857 7 Li py - Vector 10 Occ=0.000000D+00 E=-1.429796D-01 + Vector 10 Occ=0.000000D+00 E=-1.429794D-01 MO Center= 1.6D-02, 1.8D+00, 3.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.344985 5 Li s 127 -0.344909 7 Li s - 73 0.323619 5 Li s 131 -0.323524 7 Li s - 65 0.232456 5 Li s 123 -0.232859 7 Li s - 71 0.178817 5 Li py 129 -0.178248 7 Li py + 69 0.344800 5 Li s 127 -0.344732 7 Li s + 73 0.326512 5 Li s 131 -0.326388 7 Li s + 65 0.232470 5 Li s 123 -0.232876 7 Li s + 71 0.178880 5 Li py 129 -0.178314 7 Li py + 32 0.124225 2 H s 52 -0.123993 4 H s - Vector 11 Occ=0.000000D+00 E=-1.223055D-01 + Vector 11 Occ=0.000000D+00 E=-1.223041D-01 MO Center= -7.9D-02, -1.0D+00, -8.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.047788 6 Li s 14 1.027197 1 Li s - 73 -0.952237 5 Li s 131 -0.952130 7 Li s - 33 -0.556966 2 H s 53 -0.556841 4 H s - 98 0.557418 6 Li s 10 0.511329 1 Li s - 16 0.193972 1 Li py 104 0.194136 6 Li py + 102 1.050248 6 Li s 14 1.030117 1 Li s + 73 -0.954854 5 Li s 131 -0.954737 7 Li s + 33 -0.556908 2 H s 53 -0.556786 4 H s + 98 0.557037 6 Li s 10 0.510985 1 Li s + 16 0.194497 1 Li py 104 0.194682 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.139442D-01 + Vector 12 Occ=0.000000D+00 E=-1.139426D-01 MO Center= -4.1D-02, -2.0D+00, -5.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.358254 6 Li py 12 0.356422 1 Li py - 43 -0.247857 3 H s 150 -0.208706 8 H s - 14 -0.195259 1 Li s 70 -0.155092 5 Li px + 100 0.358364 6 Li py 12 0.356552 1 Li py + 43 -0.247886 3 H s 150 -0.208785 8 H s + 14 -0.199343 1 Li s 70 -0.155155 5 Li px + 130 -0.150017 7 Li pz 69 0.147411 5 Li s + 127 0.147112 7 Li s 128 0.140535 7 Li px - Vector 13 Occ=0.000000D+00 E=-1.133868D-01 + Vector 13 Occ=0.000000D+00 E=-1.133857D-01 MO Center= -9.2D-03, 2.2D-01, -6.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.228277 7 Li pz 70 0.226988 5 Li px - 72 0.217298 5 Li pz 128 -0.216510 7 Li px - 66 0.190582 5 Li px 126 -0.190338 7 Li pz - 68 0.187713 5 Li pz 124 -0.187975 7 Li px + 130 -0.228375 7 Li pz 70 0.227070 5 Li px + 72 0.217413 5 Li pz 128 -0.216607 7 Li px + 66 0.190557 5 Li px 126 -0.190329 7 Li pz + 68 0.187709 5 Li pz 124 -0.187956 7 Li px + 95 0.125034 6 Li px 97 -0.125166 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.104341D-01 + Vector 14 Occ=0.000000D+00 E=-1.104327D-01 MO Center= 3.3D-02, -9.5D-01, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.510623 6 Li s 14 1.460888 1 Li s - 150 0.989499 8 H s 43 -0.966867 3 H s - 149 0.339876 8 H s 42 -0.332131 3 H s - 94 -0.258864 6 Li s 6 0.256381 1 Li s - 98 -0.252584 6 Li s 10 0.246019 1 Li s + 102 -1.517100 6 Li s 14 1.467467 1 Li s + 150 0.989485 8 H s 43 -0.966866 3 H s + 149 0.339884 8 H s 42 -0.332152 3 H s + 94 -0.258886 6 Li s 6 0.256397 1 Li s + 98 -0.252537 6 Li s 10 0.246029 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.162164D-02 + Vector 15 Occ=0.000000D+00 E=-9.160183D-02 MO Center= 5.6D-02, 2.4D+00, 7.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.008936 5 Li s 131 -2.006110 7 Li s - 14 1.952276 1 Li s 102 1.835809 6 Li s - 33 -0.661935 2 H s 53 -0.661588 4 H s - 129 -0.522609 7 Li py 71 -0.518666 5 Li py - 16 0.408374 1 Li py 134 0.394076 7 Li pz + 73 -2.008236 5 Li s 131 -2.005911 7 Li s + 14 1.950873 1 Li s 102 1.836610 6 Li s + 33 -0.664017 2 H s 53 -0.663660 4 H s + 129 -0.524440 7 Li py 71 -0.520454 5 Li py + 16 0.407232 1 Li py 134 0.393059 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.085490D-02 + Vector 16 Occ=0.000000D+00 E=-9.084420D-02 MO Center= -2.3D-02, -7.1D-01, -3.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.539844 5 Li s 131 -1.542680 7 Li s - 69 -0.778410 5 Li s 127 0.777913 7 Li s - 72 -0.445204 5 Li pz 128 0.436314 7 Li px - 130 -0.429151 7 Li pz 70 0.424529 5 Li px - 75 -0.379046 5 Li py 133 0.376893 7 Li py + 73 1.565585 5 Li s 131 -1.568906 7 Li s + 69 -0.779789 5 Li s 127 0.779253 7 Li s + 72 -0.445515 5 Li pz 128 0.436603 7 Li px + 130 -0.429434 7 Li pz 70 0.424816 5 Li px + 75 -0.380445 5 Li py 133 0.378299 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.871284D-02 - MO Center= 7.2D-02, 1.5D+00, 7.9D-02, r^2= 4.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.869490D-02 + MO Center= 7.5D-02, 1.5D+00, 8.1D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.885912 6 Li s 14 5.848269 1 Li s - 98 1.886482 6 Li s 10 -1.803438 1 Li s - 15 0.810878 1 Li px 17 0.802052 1 Li pz - 103 0.786529 6 Li px 105 0.770356 6 Li pz - 104 -0.755316 6 Li py 16 0.679658 1 Li py + 102 -5.977243 6 Li s 14 5.928778 1 Li s + 98 1.887573 6 Li s 10 -1.803910 1 Li s + 15 0.819763 1 Li px 17 0.810688 1 Li pz + 103 0.795683 6 Li px 105 0.779349 6 Li pz + 104 -0.767589 6 Li py 16 0.689421 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.460309D-02 - MO Center= -5.0D-02, 8.2D-01, -4.5D-02, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.457495D-02 + MO Center= -5.3D-02, 8.1D-01, -4.8D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.757686 5 Li s 131 2.757753 7 Li s - 14 -2.053936 1 Li s 102 -1.644425 6 Li s - 10 -1.287662 1 Li s 98 -1.239714 6 Li s - 69 -0.662851 5 Li s 127 -0.661760 7 Li s - 33 0.645136 2 H s 53 0.646210 4 H s + 73 2.765231 5 Li s 131 2.764317 7 Li s + 14 -2.050586 1 Li s 102 -1.660190 6 Li s + 10 -1.290858 1 Li s 98 -1.241236 6 Li s + 69 -0.670290 5 Li s 127 -0.669184 7 Li s + 33 0.648628 2 H s 53 0.649671 4 H s - Vector 19 Occ=0.000000D+00 E=-7.129133D-02 + Vector 19 Occ=0.000000D+00 E=-7.124730D-02 MO Center= 4.0D-02, -7.9D-01, 3.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.931967 2 H s 53 -0.931353 4 H s - 69 0.758157 5 Li s 127 -0.757492 7 Li s - 130 0.737990 7 Li pz 70 -0.727303 5 Li px - 72 0.722014 5 Li pz 128 -0.711276 7 Li px - 73 0.617662 5 Li s 131 -0.614233 7 Li s + 33 0.937587 2 H s 53 -0.936951 4 H s + 69 0.759120 5 Li s 127 -0.758481 7 Li s + 130 0.740606 7 Li pz 70 -0.729856 5 Li px + 72 0.724514 5 Li pz 128 -0.713795 7 Li px + 73 0.586173 5 Li s 131 -0.586130 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.597656D-02 - MO Center= -1.1D-01, -2.5D+00, -1.2D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.593585D-02 + MO Center= -1.1D-01, -2.4D+00, -1.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.659498 6 Li s 14 4.586844 1 Li s - 150 -2.306095 8 H s 43 2.265779 3 H s - 12 -0.762268 1 Li py 100 0.745292 6 Li py - 16 -0.692590 1 Li py 104 0.671613 6 Li py - 103 0.598361 6 Li px 105 0.593642 6 Li pz + 102 -4.741025 6 Li s 14 4.691976 1 Li s + 150 -2.314025 8 H s 43 2.273501 3 H s + 12 -0.764956 1 Li py 100 0.748588 6 Li py + 16 -0.680682 1 Li py 104 0.662558 6 Li py + 103 0.613433 6 Li px 105 0.608340 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.508636D-02 - MO Center= -9.4D-02, 3.3D+00, -7.8D-02, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.499321D-02 + MO Center= -9.0D-02, 3.3D+00, -7.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.294299 5 Li s 131 -3.309823 7 Li s - 69 -1.547383 5 Li s 127 1.536840 7 Li s - 71 0.903384 5 Li py 129 -0.898601 7 Li py - 53 0.892682 4 H s 33 -0.884237 2 H s - 134 0.781254 7 Li pz 74 -0.771119 5 Li px + 73 3.485252 5 Li s 131 -3.494770 7 Li s + 69 -1.570495 5 Li s 127 1.560214 7 Li s + 53 0.912613 4 H s 71 0.913746 5 Li py + 129 -0.909446 7 Li py 33 -0.904473 2 H s + 134 0.808888 7 Li pz 74 -0.799541 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.421213D-02 - MO Center= -7.2D-02, -3.5D+00, -8.3D-02, r^2= 3.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.414785D-02 + MO Center= -7.3D-02, -3.4D+00, -8.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.701672 5 Li s 131 1.675481 7 Li s - 127 1.370161 7 Li s 69 1.358862 5 Li s - 33 -1.278549 2 H s 14 -1.266646 1 Li s - 53 -1.271711 4 H s 102 -1.045760 6 Li s - 10 -0.883494 1 Li s 98 -0.816617 6 Li s + 73 1.521723 5 Li s 131 1.490756 7 Li s + 127 1.374428 7 Li s 69 1.363513 5 Li s + 33 -1.290562 2 H s 53 -1.284200 4 H s + 14 -1.084802 1 Li s 10 -0.882711 1 Li s + 102 -0.858430 6 Li s 98 -0.815612 6 Li s - Vector 23 Occ=0.000000D+00 E=-6.160118D-02 - MO Center= 1.1D-01, 6.5D-01, 1.1D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.150588D-02 + MO Center= 9.9D-02, 6.0D-01, 1.1D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.852626 7 Li px 76 0.841086 5 Li pz - 74 0.790352 5 Li px 134 -0.780946 7 Li pz - 17 0.263789 1 Li pz 15 -0.261301 1 Li px - 103 0.254817 6 Li px 105 -0.255592 6 Li pz - 13 -0.194141 1 Li pz 101 0.193614 6 Li pz + 132 -0.829933 7 Li px 76 0.817918 5 Li pz + 74 0.769418 5 Li px 134 -0.763464 7 Li pz + 17 0.295795 1 Li pz 15 -0.293095 1 Li px + 103 0.287707 6 Li px 105 -0.287889 6 Li pz + 13 -0.187062 1 Li pz 101 0.187002 6 Li pz - Vector 24 Occ=0.000000D+00 E=-6.104170D-02 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.096833D-02 + MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.713538 1 Li s 73 -7.627691 5 Li s - 131 -7.628271 7 Li s 102 7.545325 6 Li s - 16 1.361793 1 Li py 75 1.326876 5 Li py - 133 1.316204 7 Li py 134 1.150886 7 Li pz - 74 1.131388 5 Li px 76 -0.914460 5 Li pz + 14 7.777914 1 Li s 73 -7.683391 5 Li s + 131 -7.685390 7 Li s 102 7.597586 6 Li s + 16 1.383137 1 Li py 75 1.333092 5 Li py + 133 1.322494 7 Li py 134 1.159498 7 Li pz + 74 1.140204 5 Li px 76 -0.916794 5 Li pz - Vector 25 Occ=0.000000D+00 E=-6.014243D-02 + Vector 25 Occ=0.000000D+00 E=-6.008600D-02 MO Center= -1.0D-01, -1.4D+00, -1.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.146371 1 Li pz 15 2.118603 1 Li px - 105 2.093812 6 Li pz 103 -2.053195 6 Li px - 74 1.232552 5 Li px 132 -1.235235 7 Li px - 134 -1.220655 7 Li pz 76 1.213951 5 Li pz - 13 -0.789798 1 Li pz 11 0.779040 1 Li px + 17 -2.129583 1 Li pz 15 2.102623 1 Li px + 105 2.075065 6 Li pz 103 -2.034607 6 Li px + 74 1.234206 5 Li px 132 -1.230808 7 Li px + 134 -1.223762 7 Li pz 76 1.208987 5 Li pz + 13 -0.796104 1 Li pz 11 0.785540 1 Li px - Vector 26 Occ=0.000000D+00 E=-6.004301D-02 - MO Center= 2.8D-01, -1.2D-01, 2.7D-01, r^2= 4.5D+01 + Vector 26 Occ=0.000000D+00 E=-5.998954D-02 + MO Center= 3.0D-01, -1.2D-01, 2.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.365696 6 Li py 16 -2.075962 1 Li py - 150 1.541852 8 H s 43 -1.533328 3 H s - 102 1.437471 6 Li s 132 -1.225126 7 Li px - 76 -1.216696 5 Li pz 131 -1.177100 7 Li s - 73 -1.162564 5 Li s 103 1.160985 6 Li px + 104 2.351986 6 Li py 16 -2.060569 1 Li py + 150 1.552049 8 H s 43 -1.541988 3 H s + 102 1.481777 6 Li s 132 -1.211289 7 Li px + 76 -1.204610 5 Li pz 131 -1.171890 7 Li s + 73 -1.156547 5 Li s 103 1.145871 6 Li px - Vector 27 Occ=0.000000D+00 E=-5.731511D-02 - MO Center= 1.1D-01, 1.8D+00, 1.2D-01, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.706590D-02 + MO Center= 1.0D-01, 1.8D+00, 1.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.028774 1 Li s 102 4.047016 6 Li s - 73 -3.956055 5 Li s 131 -3.953360 7 Li s - 10 2.351086 1 Li s 98 2.328140 6 Li s - 69 -1.273868 5 Li s 127 -1.273786 7 Li s - 75 1.095348 5 Li py 134 1.097562 7 Li pz + 14 3.877790 1 Li s 102 3.833522 6 Li s + 73 -3.770089 5 Li s 131 -3.774843 7 Li s + 10 2.399012 1 Li s 98 2.371157 6 Li s + 69 -1.339834 5 Li s 127 -1.338599 7 Li s + 134 1.058169 7 Li pz 75 1.048637 5 Li py - Vector 28 Occ=0.000000D+00 E=-4.962443D-02 - MO Center= -4.2D-02, -1.2D+00, -4.7D-02, r^2= 5.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.945193D-02 + MO Center= -4.3D-02, -1.2D+00, -4.5D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.757431 6 Li s 14 13.438919 1 Li s - 73 -13.175201 5 Li s 131 -13.161342 7 Li s - 16 3.452037 1 Li py 104 3.438249 6 Li py - 33 -2.398581 2 H s 53 -2.397330 4 H s - 98 2.129699 6 Li s 10 2.016043 1 Li s + 102 13.512252 6 Li s 14 13.243243 1 Li s + 73 -12.980482 5 Li s 131 -12.926586 7 Li s + 16 3.407070 1 Li py 104 3.389176 6 Li py + 33 -2.417729 2 H s 53 -2.411334 4 H s + 98 2.168463 6 Li s 10 2.053855 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.823862D-02 - MO Center= 4.0D-02, -9.4D-01, 3.4D-02, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.813298D-02 + MO Center= 4.1D-02, -9.4D-01, 3.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.212762 5 Li s 131 -15.214271 7 Li s - 69 3.340936 5 Li s 127 -3.341263 7 Li s - 75 -2.379169 5 Li py 133 2.362019 7 Li py - 105 2.268178 6 Li pz 103 -2.251395 6 Li px - 17 2.136368 1 Li pz 15 -2.121235 1 Li px + 73 15.361414 5 Li s 131 -15.384005 7 Li s + 69 3.343851 5 Li s 127 -3.348051 7 Li s + 75 -2.384780 5 Li py 133 2.368867 7 Li py + 105 2.268629 6 Li pz 103 -2.253926 6 Li px + 17 2.140587 1 Li pz 15 -2.123808 1 Li px - Vector 30 Occ=0.000000D+00 E=-4.523219D-02 - MO Center= -2.7D-02, -5.5D-01, -3.0D-02, r^2= 5.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.507506D-02 + MO Center= -2.6D-02, -5.4D-01, -2.9D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.629538 1 Li s 102 -6.479526 6 Li s - 150 -2.869609 8 H s 43 2.748602 3 H s - 15 1.983999 1 Li px 17 1.960906 1 Li pz - 103 1.937922 6 Li px 105 1.910836 6 Li pz - 10 0.811827 1 Li s 98 -0.694083 6 Li s + 14 6.103934 1 Li s 102 -5.950570 6 Li s + 150 -2.861851 8 H s 43 2.741968 3 H s + 15 1.904876 1 Li px 17 1.880723 1 Li pz + 103 1.859331 6 Li px 105 1.832585 6 Li pz + 10 0.812321 1 Li s 132 -0.695176 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.327825D-02 - MO Center= 7.0D-02, 1.2D+00, -2.4D-02, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.295846D-02 + MO Center= 5.3D-02, 1.2D+00, -4.3D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.110319 1 Li s 102 14.090408 6 Li s - 131 -14.025564 7 Li s 73 -13.856056 5 Li s - 75 3.240680 5 Li py 133 3.223383 7 Li py - 104 2.444721 6 Li py 16 2.329837 1 Li py - 134 1.527047 7 Li pz 74 1.444435 5 Li px + 14 14.005106 1 Li s 102 13.858835 6 Li s + 131 -13.817073 7 Li s 73 -13.729802 5 Li s + 75 3.208448 5 Li py 133 3.188667 7 Li py + 104 2.409119 6 Li py 16 2.307753 1 Li py + 134 1.495769 7 Li pz 74 1.431839 5 Li px - Vector 32 Occ=0.000000D+00 E=-4.312943D-02 - MO Center= -7.3D-02, -1.2D+00, 2.1D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.275703D-02 + MO Center= -5.6D-02, -1.3D+00, 6.1D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.374383 5 Li s 131 -11.145538 7 Li s - 76 2.568123 5 Li pz 134 2.562108 7 Li pz - 74 -2.547968 5 Li px 132 -2.508576 7 Li px - 33 0.938454 2 H s 53 -0.920776 4 H s - 15 -0.882234 1 Li px 105 0.886279 6 Li pz + 73 10.631635 5 Li s 131 -10.500490 7 Li s + 76 2.427821 5 Li pz 134 2.429933 7 Li pz + 74 -2.407817 5 Li px 132 -2.380238 7 Li px + 33 0.966902 2 H s 53 -0.958368 4 H s + 17 0.831027 1 Li pz 15 -0.824049 1 Li px - Vector 33 Occ=0.000000D+00 E=-3.351268D-02 - MO Center= 5.5D-02, 3.2D-01, 5.5D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.306121D-02 + MO Center= 5.7D-02, 3.1D-01, 5.7D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.951092 6 Li s 14 45.623939 1 Li s - 15 6.133091 1 Li px 17 6.060233 1 Li pz - 103 6.053989 6 Li px 105 5.934871 6 Li pz - 104 -5.311790 6 Li py 16 4.843991 1 Li py - 132 2.837741 7 Li px 74 2.808355 5 Li px + 102 -44.859780 6 Li s 14 44.555678 1 Li s + 15 5.987865 1 Li px 17 5.923358 1 Li pz + 103 5.912157 6 Li px 105 5.796441 6 Li pz + 104 -5.202578 6 Li py 16 4.747873 1 Li py + 132 2.780722 7 Li px 74 2.756838 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.822731D-02 - MO Center= -5.4D-02, -1.8D+00, -6.1D-02, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.802221D-02 + MO Center= -5.0D-02, -1.8D+00, -6.5D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.840069 6 Li s 14 21.383132 1 Li s - 103 5.190323 6 Li px 17 5.102112 1 Li pz - 105 5.096194 6 Li pz 15 4.982505 1 Li px - 16 -3.063907 1 Li py 104 2.669731 6 Li py - 12 1.361954 1 Li py 74 -1.336005 5 Li px + 102 -21.208932 6 Li s 14 20.804324 1 Li s + 105 5.070998 6 Li pz 15 5.035442 1 Li px + 103 5.057566 6 Li px 17 4.891453 1 Li pz + 16 -3.115543 1 Li py 104 2.735737 6 Li py + 12 1.343649 1 Li py 100 -1.240380 6 Li py - Vector 35 Occ=0.000000D+00 E=-2.820990D-02 - MO Center= 6.4D-01, -6.3D-02, 6.1D-01, r^2= 7.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.796035D-02 + MO Center= 2.4D-01, -1.8D-01, 2.4D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.953823 5 Li s 131 -6.907750 7 Li s - 134 4.098003 7 Li pz 74 -4.065667 5 Li px - 15 -4.041845 1 Li px 17 3.872599 1 Li pz - 105 -3.347669 6 Li pz 103 3.067090 6 Li px - 101 1.230906 6 Li pz 99 -1.187548 6 Li px + 17 -3.798332 1 Li pz 103 -3.780099 6 Li px + 105 3.747715 6 Li pz 15 3.656535 1 Li px + 74 3.168342 5 Li px 134 -3.106965 7 Li pz + 132 -2.245163 7 Li px 76 2.206978 5 Li pz + 73 -1.678490 5 Li s 131 1.630538 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.804359D-02 - MO Center= -5.9D-01, 1.8D+00, -5.6D-01, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.723494D-02 + MO Center= -2.7D-01, 2.1D-01, -2.6D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.153234 5 Li s 131 -24.151425 7 Li s - 76 5.665231 5 Li pz 132 -5.575578 7 Li px - 134 4.156388 7 Li pz 74 -4.004552 5 Li px - 75 -3.427322 5 Li py 133 3.376622 7 Li py - 103 -2.978415 6 Li px 105 2.822729 6 Li pz + 73 16.910281 5 Li s 131 -16.911790 7 Li s + 76 4.554287 5 Li pz 132 -4.499207 7 Li px + 134 3.971871 7 Li pz 74 -3.889298 5 Li px + 13 1.388611 1 Li pz 11 -1.364120 1 Li px + 75 -1.357592 5 Li py 133 1.314825 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.701222D-02 - MO Center= -5.2D-02, 1.8D-01, -4.9D-02, r^2= 8.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.648547D-02 + MO Center= 1.6D-02, 2.0D+00, 4.0D-02, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.449090 5 Li s 131 -16.468911 7 Li s - 75 -4.865464 5 Li py 133 4.855982 7 Li py - 17 3.722600 1 Li pz 15 -3.667894 1 Li px - 105 3.229984 6 Li pz 103 -3.187719 6 Li px - 69 -2.523455 5 Li s 127 2.522488 7 Li s + 73 24.863529 5 Li s 131 -24.900212 7 Li s + 75 -5.829863 5 Li py 133 5.805139 7 Li py + 17 4.000177 1 Li pz 15 -3.947626 1 Li px + 105 3.798987 6 Li pz 103 -3.755750 6 Li px + 134 3.298417 7 Li pz 74 -3.210456 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.437278D-02 - MO Center= -4.9D-03, 2.6D+00, 1.4D-02, r^2= 7.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.366936D-02 + MO Center= -6.1D-02, 7.4D-01, -7.2D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.973630 6 Li s 73 -7.175678 5 Li s - 131 -7.188870 7 Li s 14 5.432237 1 Li s - 69 4.351140 5 Li s 127 4.347291 7 Li s - 10 -2.795783 1 Li s 76 -2.069886 5 Li pz - 132 -2.047089 7 Li px 98 -1.942573 6 Li s + 14 6.819976 1 Li s 131 -4.680543 7 Li s + 73 -4.612158 5 Li s 69 -4.249223 5 Li s + 127 -4.247123 7 Li s 102 2.633391 6 Li s + 15 1.746079 1 Li px 16 1.738296 1 Li py + 17 1.735232 1 Li pz 33 1.692980 2 H s - Vector 39 Occ=0.000000D+00 E=-2.388581D-02 - MO Center= -1.1D-01, -2.5D+00, -1.2D-01, r^2= 7.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.338325D-02 + MO Center= -4.7D-02, -6.7D-01, -5.4D-02, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.774045 1 Li s 73 -21.950703 5 Li s - 131 -21.957353 7 Li s 102 21.528095 6 Li s - 104 5.029325 6 Li py 16 4.919556 1 Li py - 15 3.356278 1 Li px 17 3.330472 1 Li pz - 33 3.340339 2 H s 53 3.341188 4 H s + 102 23.558919 6 Li s 73 -22.845492 5 Li s + 131 -22.797118 7 Li s 14 22.446043 1 Li s + 104 5.079568 6 Li py 16 4.705763 1 Li py + 10 -3.984906 1 Li s 75 3.684870 5 Li py + 133 3.638267 7 Li py 98 -3.540703 6 Li s - Vector 40 Occ=0.000000D+00 E=-1.905974D-02 - MO Center= 2.2D-02, -7.1D-01, 1.8D-02, r^2= 5.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.887338D-02 + MO Center= 2.7D-02, -7.4D-01, 2.2D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 59.935723 1 Li s 102 -60.102580 6 Li s - 98 -10.320626 6 Li s 10 9.903068 1 Li s - 15 8.576910 1 Li px 103 8.532915 6 Li px - 17 8.464150 1 Li pz 105 8.371407 6 Li pz - 104 -5.063991 6 Li py 16 4.525561 1 Li py + 14 60.839794 1 Li s 102 -60.963653 6 Li s + 98 -10.331754 6 Li s 10 9.896648 1 Li s + 15 8.715269 1 Li px 103 8.665216 6 Li px + 17 8.597718 1 Li pz 105 8.500779 6 Li pz + 104 -5.127048 6 Li py 16 4.589421 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.632827D-02 - MO Center= -3.1D-02, -2.6D+00, -4.5D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.620338D-02 + MO Center= -3.1D-02, -2.6D+00, -4.6D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.656794 1 Li s 73 -12.266268 5 Li s - 131 -12.249717 7 Li s 102 10.692236 6 Li s - 69 -4.839788 5 Li s 127 -4.842785 7 Li s - 10 3.916277 1 Li s 98 3.310985 6 Li s - 12 2.933844 1 Li py 100 2.925745 6 Li py + 14 14.604000 1 Li s 73 -12.179291 5 Li s + 131 -12.155164 7 Li s 102 10.561431 6 Li s + 69 -4.800904 5 Li s 127 -4.804155 7 Li s + 10 3.923599 1 Li s 98 3.310679 6 Li s + 12 2.926313 1 Li py 100 2.916624 6 Li py - Vector 42 Occ=0.000000D+00 E= 1.784587D-03 - MO Center= 8.0D-02, 7.1D-01, 8.5D-02, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E= 1.880531D-03 + MO Center= 8.1D-02, 7.0D-01, 8.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.210346 5 Li s 131 3.219674 7 Li s - 98 -2.667488 6 Li s 14 -2.457510 1 Li s - 102 -2.468676 6 Li s 10 -2.173198 1 Li s - 43 -2.157706 3 H s 150 -2.034799 8 H s - 72 1.212385 5 Li pz 130 -1.210750 7 Li pz + 73 3.135846 5 Li s 131 3.145784 7 Li s + 98 -2.672182 6 Li s 14 -2.395168 1 Li s + 102 -2.376516 6 Li s 10 -2.185262 1 Li s + 43 -2.172095 3 H s 150 -2.047558 8 H s + 72 1.218799 5 Li pz 130 -1.217447 7 Li pz - Vector 43 Occ=0.000000D+00 E= 4.071490D-03 - MO Center= 2.9D-02, -2.1D-01, 2.7D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.139030D-03 + MO Center= 2.9D-02, -2.1D-01, 2.6D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.798945 5 Li px 130 -0.788146 7 Li pz - 17 -0.769935 1 Li pz 73 -0.771821 5 Li s - 15 0.765604 1 Li px 101 -0.755782 6 Li pz - 128 -0.757066 7 Li px 72 0.745052 5 Li pz - 99 0.743983 6 Li px 131 0.736411 7 Li s + 70 0.798815 5 Li px 130 -0.787773 7 Li pz + 73 -0.778196 5 Li s 17 -0.767664 1 Li pz + 15 0.762767 1 Li px 101 -0.756143 6 Li pz + 128 -0.757148 7 Li px 72 0.744637 5 Li pz + 99 0.744516 6 Li px 131 0.742503 7 Li s - Vector 44 Occ=0.000000D+00 E= 6.093893D-03 - MO Center= -6.9D-02, 7.6D-01, -6.2D-02, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 6.232493D-03 + MO Center= -6.9D-02, 7.7D-01, -6.4D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.336398 1 Li s 73 -5.244227 5 Li s - 131 -5.261751 7 Li s 102 4.465673 6 Li s - 150 2.432109 8 H s 43 2.383623 3 H s - 33 -2.063886 2 H s 53 -2.061752 4 H s - 71 -2.024735 5 Li py 129 -2.029339 7 Li py + 14 5.438448 1 Li s 73 -5.332087 5 Li s + 131 -5.347588 7 Li s 102 4.544492 6 Li s + 150 2.418427 8 H s 43 2.368455 3 H s + 33 -2.069416 2 H s 53 -2.067067 4 H s + 71 -2.026166 5 Li py 129 -2.030465 7 Li py - Vector 45 Occ=0.000000D+00 E= 7.355191D-03 - MO Center= -3.9D-02, -5.7D-02, -3.9D-02, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.434447D-03 + MO Center= -4.1D-02, -9.2D-02, -4.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.418279 5 Li s 131 -16.402435 7 Li s - 33 -3.651246 2 H s 53 3.650508 4 H s - 75 -2.678272 5 Li py 133 2.655141 7 Li py - 105 2.141422 6 Li pz 103 -2.123434 6 Li px - 17 2.106390 1 Li pz 15 -2.091862 1 Li px + 73 16.495867 5 Li s 131 -16.484011 7 Li s + 33 -3.742463 2 H s 53 3.741127 4 H s + 75 -2.621824 5 Li py 133 2.599232 7 Li py + 105 2.130312 6 Li pz 103 -2.112113 6 Li px + 17 2.093990 1 Li pz 15 -2.078607 1 Li px - Vector 46 Occ=0.000000D+00 E= 8.061374D-03 - MO Center= 4.6D-04, 8.2D-01, 4.4D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 8.202873D-03 + MO Center= 1.4D-03, 8.4D-01, 6.9D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.782395 5 Li s 131 -3.785495 7 Li s - 69 -3.381404 5 Li s 127 3.378598 7 Li s - 33 -1.918706 2 H s 53 1.921740 4 H s - 72 -1.340051 5 Li pz 130 -1.345190 7 Li pz - 70 1.325860 5 Li px 76 1.331693 5 Li pz + 69 3.382392 5 Li s 127 -3.377972 7 Li s + 73 -3.047289 5 Li s 131 3.048332 7 Li s + 33 1.746054 2 H s 53 -1.750455 4 H s + 72 1.416970 5 Li pz 130 1.420627 7 Li pz + 70 -1.400145 5 Li px 128 -1.389462 7 Li px - Vector 47 Occ=0.000000D+00 E= 9.415512D-03 - MO Center= 1.7D-02, -7.4D-01, 9.5D-03, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 9.516134D-03 + MO Center= 1.8D-02, -7.5D-01, 1.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.339613 1 Li s 98 -7.331646 6 Li s - 99 2.856523 6 Li px 11 2.828536 1 Li px - 13 2.782087 1 Li pz 101 2.792749 6 Li pz - 43 1.744587 3 H s 102 1.723841 6 Li s - 100 -1.510799 6 Li py 150 -1.426082 8 H s + 10 7.314891 1 Li s 98 -7.307688 6 Li s + 99 2.847129 6 Li px 11 2.818403 1 Li px + 13 2.772045 1 Li pz 101 2.783710 6 Li pz + 102 1.957901 6 Li s 43 1.747741 3 H s + 100 -1.508244 6 Li py 150 -1.433787 8 H s - Vector 48 Occ=0.000000D+00 E= 1.949121D-02 + Vector 48 Occ=0.000000D+00 E= 1.953390D-02 MO Center= -1.1D-02, -1.7D-01, -1.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.371500 1 Li s 102 12.846221 6 Li s - 73 -12.058856 5 Li s 131 -12.055271 7 Li s - 69 -6.817899 5 Li s 127 -6.819895 7 Li s - 33 4.024727 2 H s 53 4.027775 4 H s - 150 2.974067 8 H s 16 2.830750 1 Li py + 14 13.433186 1 Li s 102 12.911815 6 Li s + 73 -12.122847 5 Li s 131 -12.119790 7 Li s + 69 -6.831550 5 Li s 127 -6.833698 7 Li s + 33 4.022461 2 H s 53 4.026035 4 H s + 150 2.984564 8 H s 16 2.844101 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.919283D-02 - MO Center= 3.7D-02, -7.7D-01, 3.1D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.925059D-02 + MO Center= 3.6D-02, -7.6D-01, 3.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.897522 5 Li s 131 -13.898881 7 Li s - 33 4.236041 2 H s 53 -4.234616 4 H s - 69 -3.782834 5 Li s 127 3.781239 7 Li s - 75 -2.046055 5 Li py 133 2.025826 7 Li py - 105 1.918273 6 Li pz 76 1.887070 5 Li pz + 73 13.991655 5 Li s 131 -13.994255 7 Li s + 33 4.231274 2 H s 53 -4.229918 4 H s + 69 -3.779872 5 Li s 127 3.776824 7 Li s + 75 -2.058114 5 Li py 133 2.037885 7 Li py + 105 1.928626 6 Li pz 76 1.902006 5 Li pz - Vector 50 Occ=0.000000D+00 E= 3.246052D-02 + Vector 50 Occ=0.000000D+00 E= 3.249045D-02 MO Center= 3.8D-01, 5.9D-01, 3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.857900 6 Li s 98 -6.827000 6 Li s - 150 -6.178142 8 H s 131 -5.213644 7 Li s - 73 -5.171542 5 Li s 69 4.271298 5 Li s - 127 4.287417 7 Li s 33 3.147652 2 H s - 53 3.130502 4 H s 43 2.805041 3 H s + 102 10.871470 6 Li s 98 -6.782909 6 Li s + 150 -6.183493 8 H s 131 -5.273183 7 Li s + 73 -5.229920 5 Li s 69 4.288628 5 Li s + 127 4.304785 7 Li s 33 3.169890 2 H s + 53 3.152588 4 H s 43 2.800392 3 H s - Vector 51 Occ=0.000000D+00 E= 3.367665D-02 - MO Center= -3.2D-01, 4.0D-01, -3.1D-01, r^2= 2.4D+01 + Vector 51 Occ=0.000000D+00 E= 3.369668D-02 + MO Center= -3.2D-01, 4.1D-01, -3.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.540719 1 Li s 10 -7.169072 1 Li s - 43 -6.254063 3 H s 69 5.428080 5 Li s - 127 5.414076 7 Li s 73 -4.462070 5 Li s - 131 -4.423486 7 Li s 33 3.586606 2 H s - 53 3.599230 4 H s 98 -3.438875 6 Li s + 14 9.540611 1 Li s 10 -7.097963 1 Li s + 43 -6.284528 3 H s 69 5.399059 5 Li s + 127 5.385406 7 Li s 73 -4.459502 5 Li s + 131 -4.421850 7 Li s 33 3.572623 2 H s + 53 3.585124 4 H s 98 -3.456396 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.807172D-02 - MO Center= 1.5D-02, 4.1D-01, -3.7D-02, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 3.812629D-02 + MO Center= -5.1D-03, 4.1D-01, -1.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.104872 1 Li s 102 -11.712694 6 Li s - 10 -9.018083 1 Li s 98 9.023299 6 Li s - 43 4.055230 3 H s 150 -4.050032 8 H s - 100 2.665438 6 Li py 12 -2.559922 1 Li py - 16 2.304732 1 Li py 104 -2.288412 6 Li py + 14 12.244969 1 Li s 102 -11.864432 6 Li s + 10 -9.031055 1 Li s 98 9.029688 6 Li s + 43 4.007127 3 H s 150 -4.006295 8 H s + 100 2.666841 6 Li py 12 -2.563970 1 Li py + 16 2.328035 1 Li py 104 -2.315007 6 Li py - Vector 53 Occ=0.000000D+00 E= 3.811099D-02 - MO Center= -5.0D-02, -3.7D-01, -8.5D-04, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.818475D-02 + MO Center= -2.9D-02, -3.7D-01, -2.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.183051 1 Li pz 15 2.114667 1 Li px - 103 -2.122426 6 Li px 105 2.122973 6 Li pz - 13 1.784040 1 Li pz 99 1.767816 6 Li px - 101 -1.742606 6 Li pz 11 -1.715892 1 Li px - 134 -1.592041 7 Li pz 74 1.576782 5 Li px + 17 -2.176585 1 Li pz 15 2.136117 1 Li px + 105 2.145358 6 Li pz 103 -2.119280 6 Li px + 13 1.765389 1 Li pz 101 -1.761751 6 Li pz + 99 1.751176 6 Li px 11 -1.735446 1 Li px + 74 1.600359 5 Li px 134 -1.580769 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.167002D-02 + Vector 54 Occ=0.000000D+00 E= 4.171940D-02 MO Center= -6.1D-02, -8.5D-01, -6.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.226904 5 Li s 127 -3.212968 7 Li s - 71 -1.922766 5 Li py 129 1.913310 7 Li py - 13 1.515583 1 Li pz 11 -1.491873 1 Li px - 101 1.405627 6 Li pz 99 -1.381316 6 Li px - 133 -1.036315 7 Li py 75 1.031142 5 Li py + 69 3.232761 5 Li s 127 -3.218723 7 Li s + 71 -1.924984 5 Li py 129 1.915613 7 Li py + 13 1.518001 1 Li pz 11 -1.494002 1 Li px + 101 1.408211 6 Li pz 99 -1.383691 6 Li px + 133 -1.052618 7 Li py 75 1.047292 5 Li py - Vector 55 Occ=0.000000D+00 E= 4.682025D-02 + Vector 55 Occ=0.000000D+00 E= 4.689340D-02 MO Center= -5.9D-02, -2.0D+00, -6.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.763262 1 Li s 102 -31.840865 6 Li s - 98 7.006133 6 Li s 10 -6.749734 1 Li s - 15 5.237093 1 Li px 103 5.215294 6 Li px - 17 5.160362 1 Li pz 105 5.130015 6 Li pz - 99 -1.494983 6 Li px 101 -1.473251 6 Li pz + 14 31.927014 1 Li s 102 -32.004220 6 Li s + 98 7.011234 6 Li s 10 -6.759079 1 Li s + 15 5.264278 1 Li px 103 5.241934 6 Li px + 17 5.186513 1 Li pz 105 5.156205 6 Li pz + 99 -1.495775 6 Li px 101 -1.474021 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.261597D-02 + Vector 56 Occ=0.000000D+00 E= 5.266025D-02 MO Center= -5.4D-02, -1.3D+00, -5.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.376753 1 Li s 102 10.939479 6 Li s - 73 -10.844005 5 Li s 131 -10.834387 7 Li s - 69 9.387042 5 Li s 127 9.386272 7 Li s - 10 -6.731363 1 Li s 98 -6.382128 6 Li s - 33 -4.264495 2 H s 53 -4.262495 4 H s + 14 11.433275 1 Li s 102 11.022239 6 Li s + 73 -10.911694 5 Li s 131 -10.903861 7 Li s + 69 9.387079 5 Li s 127 9.386872 7 Li s + 10 -6.733934 1 Li s 98 -6.391208 6 Li s + 33 -4.262449 2 H s 53 -4.260215 4 H s - Vector 57 Occ=0.000000D+00 E= 6.233778D-02 - MO Center= -3.3D-05, 4.4D-01, 1.8D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.246212D-02 + MO Center= 1.6D-04, 4.4D-01, 1.8D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.006089 5 Li s 131 -15.012819 7 Li s - 69 -5.450603 5 Li s 127 5.443970 7 Li s - 33 -4.815948 2 H s 53 4.814660 4 H s - 134 2.696991 7 Li pz 74 -2.646184 5 Li px - 76 2.591080 5 Li pz 132 -2.565169 7 Li px + 73 15.120933 5 Li s 131 -15.126331 7 Li s + 69 -5.455920 5 Li s 127 5.448624 7 Li s + 33 -4.816222 2 H s 53 4.815568 4 H s + 134 2.718380 7 Li pz 74 -2.667554 5 Li px + 76 2.613283 5 Li pz 132 -2.587156 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.185442D-02 - MO Center= -7.3D-03, 2.4D-01, -5.5D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.191102D-02 + MO Center= -7.2D-03, 2.4D-01, -5.4D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.066522 1 Li s 33 -3.981531 2 H s - 53 -3.986529 4 H s 102 -3.747965 6 Li s - 98 3.581784 6 Li s 73 3.090432 5 Li s - 131 3.102076 7 Li s 14 -2.441059 1 Li s - 69 -2.050643 5 Li s 127 -2.049311 7 Li s + 10 4.083465 1 Li s 33 -3.979769 2 H s + 53 -3.984289 4 H s 102 -3.810308 6 Li s + 98 3.600063 6 Li s 73 3.147176 5 Li s + 131 3.156955 7 Li s 14 -2.493262 1 Li s + 69 -2.069060 5 Li s 127 -2.067150 7 Li s - Vector 59 Occ=0.000000D+00 E= 7.792390D-02 + Vector 59 Occ=0.000000D+00 E= 7.796128D-02 MO Center= 2.1D-02, -6.5D-01, 2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.340319 1 Li s 73 -7.335947 5 Li s - 131 -7.316991 7 Li s 69 -6.833906 5 Li s - 127 -6.841302 7 Li s 102 6.236450 6 Li s - 33 3.844068 2 H s 53 3.837728 4 H s - 43 2.323078 3 H s 150 2.100311 8 H s + 14 9.379512 1 Li s 73 -7.346664 5 Li s + 131 -7.327245 7 Li s 69 -6.839560 5 Li s + 127 -6.847057 7 Li s 102 6.219469 6 Li s + 33 3.844579 2 H s 53 3.838222 4 H s + 43 2.323168 3 H s 150 2.102123 8 H s - Vector 60 Occ=0.000000D+00 E= 7.924946D-02 - MO Center= -3.2D-02, -6.6D-01, -3.4D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 7.927227D-02 + MO Center= -3.2D-02, -6.6D-01, -3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.634750 6 Li s 14 24.796169 1 Li s - 98 -5.016633 6 Li s 10 4.701335 1 Li s - 103 3.246108 6 Li px 15 3.188272 1 Li px - 105 3.183033 6 Li pz 17 3.152997 1 Li pz - 104 -2.814448 6 Li py 16 2.469199 1 Li py + 102 -25.747314 6 Li s 14 24.893424 1 Li s + 98 -5.009018 6 Li s 10 4.692353 1 Li s + 103 3.261932 6 Li px 15 3.202058 1 Li px + 105 3.198611 6 Li pz 17 3.166499 1 Li pz + 104 -2.825830 6 Li py 16 2.476678 1 Li py - Vector 61 Occ=0.000000D+00 E= 1.318511D-01 + Vector 61 Occ=0.000000D+00 E= 1.318872D-01 MO Center= -1.1D-02, -2.9D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.080975 1 Li s 73 -2.962607 5 Li s - 131 -2.960784 7 Li s 102 2.728646 6 Li s - 6 -1.105264 1 Li s 94 -1.093736 6 Li s - 85 -0.952716 5 Li dxz 143 -0.953887 7 Li dxz - 69 0.850961 5 Li s 127 0.851315 7 Li s + 14 3.086008 1 Li s 73 -2.970165 5 Li s + 131 -2.967759 7 Li s 102 2.737900 6 Li s + 6 -1.105341 1 Li s 94 -1.093790 6 Li s + 85 -0.952688 5 Li dxz 143 -0.953846 7 Li dxz + 69 0.857740 5 Li s 127 0.858044 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.326643D-01 - MO Center= -1.7D-03, 6.2D-01, 1.9D-03, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.326651D-01 + MO Center= -1.7D-03, 6.2D-01, 2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.619383 5 Li dxy 145 -0.609884 7 Li dyz - 142 -0.598362 7 Li dxy 87 0.578600 5 Li dyz - 88 0.491142 5 Li dzz 141 -0.490619 7 Li dxx - 83 -0.465091 5 Li dxx 146 0.459784 7 Li dzz - 29 -0.200059 1 Li dzz 117 -0.198896 6 Li dzz + 84 0.619503 5 Li dxy 145 -0.609798 7 Li dyz + 142 -0.598447 7 Li dxy 87 0.578498 5 Li dyz + 88 0.491081 5 Li dzz 141 -0.490676 7 Li dxx + 83 -0.465139 5 Li dxx 146 0.459737 7 Li dzz + 29 -0.200191 1 Li dzz 117 -0.199033 6 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.499627D-01 + Vector 63 Occ=0.000000D+00 E= 1.499665D-01 MO Center= -2.5D-02, -6.1D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.157167 8 H s 43 2.095070 3 H s - 14 1.764893 1 Li s 102 -1.543424 6 Li s - 98 1.271648 6 Li s 10 -0.937240 1 Li s - 149 -0.895796 8 H s 42 0.848135 3 H s - 27 -0.722786 1 Li dyy 115 0.684337 6 Li dyy + 150 -2.157176 8 H s 43 2.094999 3 H s + 14 1.771331 1 Li s 102 -1.549574 6 Li s + 98 1.271565 6 Li s 10 -0.937430 1 Li s + 149 -0.895896 8 H s 42 0.848186 3 H s + 27 -0.722804 1 Li dyy 115 0.684367 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.537590D-01 + Vector 64 Occ=0.000000D+00 E= 1.537613D-01 MO Center= 5.1D-03, 2.3D-01, 6.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.104871 2 H s 53 -3.103044 4 H s - 73 -1.240651 5 Li s 131 1.241646 7 Li s - 69 1.016307 5 Li s 127 -1.019594 7 Li s - 85 -0.738538 5 Li dxz 143 0.732211 7 Li dxz - 87 0.588960 5 Li dyz 142 -0.586247 7 Li dxy + 33 3.104632 2 H s 53 -3.102819 4 H s + 73 -1.242516 5 Li s 131 1.243608 7 Li s + 69 1.016369 5 Li s 127 -1.019667 7 Li s + 85 -0.738519 5 Li dxz 143 0.732196 7 Li dxz + 87 0.588901 5 Li dyz 142 -0.586227 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.559345D-01 + Vector 65 Occ=0.000000D+00 E= 1.559366D-01 MO Center= -5.0D-02, -5.3D-01, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.600963 1 Li dyz 25 0.589801 1 Li dxy - 116 0.558690 6 Li dyz 113 -0.550887 6 Li dxy - 84 0.532957 5 Li dxy 145 -0.521411 7 Li dyz - 142 -0.459115 7 Li dxy 9 0.456109 1 Li pz - 87 0.453284 5 Li dyz 7 -0.449174 1 Li px + 28 -0.600953 1 Li dyz 25 0.589792 1 Li dxy + 116 0.558710 6 Li dyz 113 -0.550908 6 Li dxy + 84 0.532893 5 Li dxy 145 -0.521342 7 Li dyz + 142 -0.459160 7 Li dxy 9 0.456088 1 Li pz + 87 0.453331 5 Li dyz 7 -0.449158 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.758077D-01 + Vector 66 Occ=0.000000D+00 E= 1.758088D-01 MO Center= 2.5D-02, -3.4D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.221513 2 H s 53 -2.220187 4 H s - 145 0.623331 7 Li dyz 84 -0.606513 5 Li dxy - 87 0.561143 5 Li dyz 142 -0.559531 7 Li dxy - 116 0.493433 6 Li dyz 113 -0.488023 6 Li dxy - 28 0.469247 1 Li dyz 52 0.468571 4 H s + 33 2.221349 2 H s 53 -2.220041 4 H s + 145 0.623380 7 Li dyz 84 -0.606561 5 Li dxy + 87 0.561199 5 Li dyz 142 -0.559583 7 Li dxy + 116 0.493438 6 Li dyz 113 -0.488025 6 Li dxy + 28 0.469270 1 Li dyz 52 0.468579 4 H s - Vector 67 Occ=0.000000D+00 E= 1.922956D-01 + Vector 67 Occ=0.000000D+00 E= 1.923009D-01 MO Center= 9.8D-03, -6.4D-01, 5.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.054748 5 Li s 127 -4.053431 7 Li s - 10 3.814234 1 Li s 98 3.754744 6 Li s - 32 -1.550549 2 H s 52 -1.549918 4 H s - 43 1.381578 3 H s 12 1.276701 1 Li py - 100 1.282775 6 Li py 150 1.130723 8 H s + 69 -4.055437 5 Li s 127 -4.054116 7 Li s + 10 3.815023 1 Li s 98 3.755690 6 Li s + 32 -1.550273 2 H s 52 -1.549640 4 H s + 43 1.381944 3 H s 12 1.276867 1 Li py + 100 1.282989 6 Li py 150 1.131167 8 H s - Vector 68 Occ=0.000000D+00 E= 2.106708D-01 + Vector 68 Occ=0.000000D+00 E= 2.106780D-01 MO Center= 1.9D-02, -9.7D-01, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.531293 7 Li s 69 -2.515039 5 Li s - 10 2.389686 1 Li s 98 2.372523 6 Li s - 32 -1.581225 2 H s 52 -1.584035 4 H s - 71 1.053117 5 Li py 129 1.047773 7 Li py - 26 0.887940 1 Li dxz 114 0.828955 6 Li dxz + 127 -2.532489 7 Li s 69 -2.516225 5 Li s + 10 2.391304 1 Li s 98 2.374220 6 Li s + 32 -1.581673 2 H s 52 -1.584484 4 H s + 71 1.053435 5 Li py 129 1.048091 7 Li py + 26 0.887828 1 Li dxz 114 0.828840 6 Li dxz - Vector 69 Occ=0.000000D+00 E= 2.124029D-01 + Vector 69 Occ=0.000000D+00 E= 2.124171D-01 MO Center= 1.0D-02, 6.6D-01, 9.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.410911 5 Li s 127 -2.394017 7 Li s - 33 -1.987119 2 H s 53 1.979051 4 H s - 85 -1.364606 5 Li dxz 143 1.363684 7 Li dxz - 130 1.240664 7 Li pz 70 -1.225450 5 Li px - 72 1.219843 5 Li pz 128 -1.198141 7 Li px + 69 2.412404 5 Li s 127 -2.395465 7 Li s + 33 -1.986017 2 H s 53 1.977979 4 H s + 85 -1.364644 5 Li dxz 143 1.363723 7 Li dxz + 130 1.241084 7 Li pz 70 -1.225885 5 Li px + 72 1.220287 5 Li pz 128 -1.198566 7 Li px - Vector 70 Occ=0.000000D+00 E= 2.179537D-01 + Vector 70 Occ=0.000000D+00 E= 2.179577D-01 MO Center= -4.0D-02, -9.7D-01, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.836277 1 Li dxx 29 -0.831681 1 Li dzz - 112 0.833931 6 Li dxx 117 -0.833455 6 Li dzz - 28 0.407519 1 Li dyz 25 -0.392166 1 Li dxy - 146 -0.336702 7 Li dzz 83 0.332413 5 Li dxx - 88 -0.325801 5 Li dzz 141 0.321585 7 Li dxx + 24 0.836271 1 Li dxx 29 -0.831662 1 Li dzz + 112 0.833960 6 Li dxx 117 -0.833478 6 Li dzz + 28 0.407487 1 Li dyz 25 -0.392128 1 Li dxy + 146 -0.336726 7 Li dzz 83 0.332418 5 Li dxx + 88 -0.325818 5 Li dzz 141 0.321590 7 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.256752D-01 - MO Center= 1.7D-02, 1.9D-01, 1.9D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.256765D-01 + MO Center= 1.7D-02, 1.9D-01, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.715160 2 H s 53 3.716477 4 H s - 32 2.711213 2 H s 52 2.710193 4 H s - 98 -2.414581 6 Li s 102 2.140773 6 Li s - 69 -1.689607 5 Li s 127 -1.692102 7 Li s - 10 -1.549066 1 Li s 73 -1.486302 5 Li s + 33 3.715264 2 H s 53 3.716587 4 H s + 32 2.711173 2 H s 52 2.710149 4 H s + 98 -2.414920 6 Li s 102 2.143962 6 Li s + 69 -1.689959 5 Li s 127 -1.692433 7 Li s + 10 -1.549580 1 Li s 73 -1.488750 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.286954D-01 + Vector 72 Occ=0.000000D+00 E= 2.286975D-01 MO Center= -2.3D-02, -2.4D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.957451 1 Li s 102 -2.176194 6 Li s - 10 -2.020231 1 Li s 7 -1.242521 1 Li px - 98 1.232063 6 Li s 9 -1.225399 1 Li pz - 6 -1.090097 1 Li s 43 1.087264 3 H s - 142 0.998945 7 Li dxy 84 0.989586 5 Li dxy + 14 2.959684 1 Li s 102 -2.177841 6 Li s + 10 -2.020955 1 Li s 7 -1.242318 1 Li px + 98 1.232844 6 Li s 9 -1.225197 1 Li pz + 6 -1.089749 1 Li s 43 1.087671 3 H s + 142 0.999033 7 Li dxy 84 0.989697 5 Li dxy - Vector 73 Occ=0.000000D+00 E= 2.392245D-01 + Vector 73 Occ=0.000000D+00 E= 2.392313D-01 MO Center= -6.2D-02, -2.1D-01, -6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.245648 1 Li s 98 -1.707793 6 Li s - 149 1.237698 8 H s 42 -1.165261 3 H s - 102 -1.040816 6 Li s 43 -1.030038 3 H s - 150 0.904304 8 H s 11 0.887723 1 Li px - 13 0.875640 1 Li pz 94 0.846056 6 Li s + 10 2.245089 1 Li s 98 -1.707397 6 Li s + 149 1.237748 8 H s 42 -1.165361 3 H s + 102 -1.038981 6 Li s 43 -1.029752 3 H s + 150 0.904238 8 H s 11 0.887784 1 Li px + 13 0.875703 1 Li pz 94 0.846277 6 Li s - Vector 74 Occ=0.000000D+00 E= 2.667777D-01 - MO Center= -3.9D-04, 1.1D-01, 1.3D-05, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.667869D-01 + MO Center= -3.7D-04, 1.1D-01, 2.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.148169 2 H s 53 2.145094 4 H s - 73 1.653345 5 Li s 131 1.656730 7 Li s - 42 1.635315 3 H s 14 -1.573110 1 Li s - 149 1.503790 8 H s 69 -1.476484 5 Li s - 127 -1.478974 7 Li s 65 -1.396159 5 Li s + 33 2.147921 2 H s 53 2.144863 4 H s + 73 1.657513 5 Li s 131 1.660858 7 Li s + 42 1.635463 3 H s 14 -1.577256 1 Li s + 149 1.503990 8 H s 69 -1.477525 5 Li s + 127 -1.479991 7 Li s 65 -1.396034 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.890745D-01 - MO Center= -5.2D-02, -6.5D-01, 4.9D-03, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.890803D-01 + MO Center= -5.2D-02, -6.5D-01, 4.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.841153 7 Li s 73 -3.727346 5 Li s - 69 3.466752 5 Li s 127 -3.459126 7 Li s - 123 -1.810781 7 Li s 32 1.772867 2 H s - 65 1.768685 5 Li s 52 -1.670233 4 H s - 125 1.533562 7 Li py 67 -1.483510 5 Li py + 131 3.848138 7 Li s 73 -3.734401 5 Li s + 69 3.467364 5 Li s 127 -3.459785 7 Li s + 123 -1.810228 7 Li s 32 1.772669 2 H s + 65 1.768268 5 Li s 52 -1.670354 4 H s + 125 1.533398 7 Li py 67 -1.483529 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.891594D-01 + Vector 76 Occ=0.000000D+00 E= 2.891653D-01 MO Center= 3.9D-02, 1.9D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.298760 1 Li s 73 -3.219669 5 Li s - 131 -3.080920 7 Li s 102 2.924215 6 Li s - 52 -2.791671 4 H s 32 -2.726879 2 H s - 67 -1.588881 5 Li py 87 -1.524515 5 Li dyz - 125 -1.529178 7 Li py 84 1.499124 5 Li dxy + 14 3.302758 1 Li s 73 -3.223923 5 Li s + 131 -3.085293 7 Li s 102 2.928951 6 Li s + 52 -2.791378 4 H s 32 -2.726776 2 H s + 67 -1.588655 5 Li py 87 -1.524430 5 Li dyz + 125 -1.529125 7 Li py 84 1.499118 5 Li dxy - Vector 77 Occ=0.000000D+00 E= 2.969817D-01 + Vector 77 Occ=0.000000D+00 E= 2.969883D-01 MO Center= -8.0D-03, -3.6D-01, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.318314 1 Li s 98 -6.287756 6 Li s - 14 -3.964033 1 Li s 102 3.923797 6 Li s - 7 1.695272 1 Li px 9 1.671730 1 Li pz - 95 1.667688 6 Li px 97 1.636541 6 Li pz - 6 1.419074 1 Li s 94 -1.421207 6 Li s + 10 6.318252 1 Li s 98 -6.287943 6 Li s + 14 -3.974635 1 Li s 102 3.935369 6 Li s + 7 1.695084 1 Li px 9 1.671543 1 Li pz + 95 1.667506 6 Li px 97 1.636362 6 Li pz + 6 1.418903 1 Li s 94 -1.421065 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.224778D-01 + Vector 78 Occ=0.000000D+00 E= 3.224853D-01 MO Center= 1.3D-01, -2.1D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.589004 2 H s 52 -4.602624 4 H s - 131 4.553798 7 Li s 73 -4.379172 5 Li s - 123 -2.306756 7 Li s 65 2.259311 5 Li s - 125 2.010393 7 Li py 67 -1.999569 5 Li py - 33 1.462278 2 H s 53 -1.461876 4 H s + 32 4.587504 2 H s 52 -4.600931 4 H s + 131 4.552048 7 Li s 73 -4.379880 5 Li s + 123 -2.304927 7 Li s 65 2.258111 5 Li s + 125 2.009310 7 Li py 67 -1.998668 5 Li py + 33 1.461548 2 H s 53 -1.461126 4 H s - Vector 79 Occ=0.000000D+00 E= 3.230018D-01 - MO Center= 4.2D-02, 1.1D+00, 7.7D-03, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.230131D-01 + MO Center= 4.1D-02, 1.1D+00, 8.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.298588 1 Li s 73 -3.134730 5 Li s - 131 -2.983149 7 Li s 102 2.500477 6 Li s - 43 2.089655 3 H s 127 -2.022872 7 Li s - 69 -1.988175 5 Li s 150 1.968525 8 H s - 149 -1.941378 8 H s 42 -1.913282 3 H s + 14 3.298511 1 Li s 73 -3.131436 5 Li s + 131 -2.985556 7 Li s 102 2.499538 6 Li s + 43 2.090149 3 H s 127 -2.023339 7 Li s + 69 -1.990048 5 Li s 150 1.969045 8 H s + 149 -1.941323 8 H s 42 -1.913232 3 H s - Vector 80 Occ=0.000000D+00 E= 3.236501D-01 + Vector 80 Occ=0.000000D+00 E= 3.236552D-01 MO Center= -1.6D-01, -5.3D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.172133 5 Li s 32 2.135360 2 H s - 52 -2.120896 4 H s 131 2.014525 7 Li s - 65 1.094526 5 Li s 123 -1.054542 7 Li s - 25 1.041759 1 Li dxy 28 -1.043876 1 Li dyz - 29 -1.017812 1 Li dzz 24 0.988061 1 Li dxx + 73 -2.178616 5 Li s 32 2.140011 2 H s + 52 -2.125427 4 H s 131 2.018880 7 Li s + 65 1.096816 5 Li s 123 -1.056234 7 Li s + 25 1.041542 1 Li dxy 28 -1.043591 1 Li dyz + 29 -1.018853 1 Li dzz 24 0.988782 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.476538D-01 - MO Center= -1.2D-02, -8.8D-01, -1.7D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.476650D-01 + MO Center= -1.2D-02, -8.9D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.748633 1 Li s 102 -15.826241 6 Li s - 7 -3.034543 1 Li px 95 -3.038165 6 Li px - 26 -3.006655 1 Li dxz 114 3.014338 6 Li dxz - 9 -2.981908 1 Li pz 10 -2.992154 1 Li s - 97 -2.985538 6 Li pz 98 2.932430 6 Li s + 14 15.766716 1 Li s 102 -15.844516 6 Li s + 7 -3.034664 1 Li px 95 -3.038266 6 Li px + 26 -3.006812 1 Li dxz 114 3.014499 6 Li dxz + 9 -2.982012 1 Li pz 10 -2.992549 1 Li s + 97 -2.985624 6 Li pz 98 2.932956 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.557168D-01 + Vector 82 Occ=0.000000D+00 E= 3.557210D-01 MO Center= 7.4D-03, 7.7D-01, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.410911 5 Li s 131 -5.408788 7 Li s - 65 -2.213459 5 Li s 123 2.215649 7 Li s - 32 2.116588 2 H s 52 -2.115430 4 H s - 86 1.786655 5 Li dyy 144 -1.789829 7 Li dyy - 33 1.364783 2 H s 53 -1.362401 4 H s + 73 5.415387 5 Li s 131 -5.413410 7 Li s + 65 -2.214146 5 Li s 123 2.216360 7 Li s + 32 2.115612 2 H s 52 -2.114464 4 H s + 86 1.786581 5 Li dyy 144 -1.789769 7 Li dyy + 33 1.364203 2 H s 53 -1.361815 4 H s - Vector 83 Occ=0.000000D+00 E= 3.637235D-01 + Vector 83 Occ=0.000000D+00 E= 3.637307D-01 MO Center= 2.8D-02, 1.6D+00, 3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.363245 5 Li s 127 4.358767 7 Li s - 65 2.880190 5 Li s 123 2.876321 7 Li s - 43 -2.450849 3 H s 150 -2.383406 8 H s - 98 -2.102571 6 Li s 149 2.006349 8 H s - 10 -1.936043 1 Li s 42 1.926946 3 H s + 69 4.364108 5 Li s 127 4.359607 7 Li s + 65 2.880146 5 Li s 123 2.876277 7 Li s + 43 -2.451362 3 H s 150 -2.383978 8 H s + 98 -2.102634 6 Li s 149 2.006614 8 H s + 10 -1.936254 1 Li s 42 1.927200 3 H s - Vector 84 Occ=0.000000D+00 E= 3.850787D-01 + Vector 84 Occ=0.000000D+00 E= 3.850881D-01 MO Center= -3.7D-02, -1.2D+00, -4.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.900317 1 Li s 102 -14.800347 6 Li s - 15 1.855061 1 Li px 17 1.833858 1 Li pz - 103 1.801082 6 Li px 105 1.763613 6 Li pz - 7 -1.738042 1 Li px 95 -1.723152 6 Li px - 9 -1.711132 1 Li pz 97 -1.697140 6 Li pz + 14 14.917576 1 Li s 102 -14.817256 6 Li s + 15 1.857426 1 Li px 17 1.836177 1 Li pz + 103 1.803311 6 Li px 105 1.765802 6 Li pz + 7 -1.738601 1 Li px 95 -1.723684 6 Li px + 9 -1.711673 1 Li pz 97 -1.697667 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.898274D-01 + Vector 85 Occ=0.000000D+00 E= 3.898349D-01 MO Center= -4.9D-02, -1.0D+00, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.749129 6 Li s 14 5.667454 1 Li s - 73 -5.397013 5 Li s 131 -5.359753 7 Li s - 6 -2.513819 1 Li s 94 -2.413404 6 Li s - 10 -1.772874 1 Li s 98 -1.673264 6 Li s - 67 -1.644274 5 Li py 125 -1.649636 7 Li py + 102 5.755827 6 Li s 14 5.670623 1 Li s + 73 -5.402053 5 Li s 131 -5.364415 7 Li s + 6 -2.513619 1 Li s 94 -2.413287 6 Li s + 10 -1.773864 1 Li s 98 -1.674244 6 Li s + 67 -1.644369 5 Li py 125 -1.649810 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.907434D-01 - MO Center= 1.5D-02, -7.8D-02, -9.0D-04, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.907498D-01 + MO Center= 1.5D-02, -7.8D-02, -1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.933628 7 Li s 73 4.896707 5 Li s - 32 1.737746 2 H s 52 -1.745734 4 H s - 67 -0.975790 5 Li py 125 0.969266 7 Li py - 75 -0.960802 5 Li py 133 0.958437 7 Li py - 69 -0.861189 5 Li s 127 0.861665 7 Li s + 131 -4.939299 7 Li s 73 4.901977 5 Li s + 32 1.737628 2 H s 52 -1.745671 4 H s + 67 -0.975891 5 Li py 125 0.969256 7 Li py + 75 -0.962026 5 Li py 133 0.959708 7 Li py + 69 -0.861659 5 Li s 127 0.862164 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.056132D-01 + Vector 87 Occ=0.000000D+00 E= 4.056187D-01 MO Center= -2.3D-02, 6.7D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.879958 7 Li px 68 0.861959 5 Li pz - 66 0.843204 5 Li px 126 -0.828091 7 Li pz - 120 0.654849 7 Li px 64 -0.638867 5 Li pz - 62 -0.627591 5 Li px 122 0.613999 7 Li pz - 72 -0.541348 5 Li pz 128 0.535812 7 Li px + 124 -0.879983 7 Li px 68 0.861893 5 Li pz + 66 0.843215 5 Li px 126 -0.828164 7 Li pz + 120 0.654836 7 Li px 64 -0.638790 5 Li pz + 62 -0.627617 5 Li px 122 0.614065 7 Li pz + 72 -0.541429 5 Li pz 128 0.535922 7 Li px - Vector 88 Occ=0.000000D+00 E= 4.060651D-01 - MO Center= 9.6D-02, -1.6D+00, 8.1D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.060686D-01 + MO Center= 9.6D-02, -1.6D+00, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.266316 6 Li s 98 3.158502 6 Li s - 6 -2.734934 1 Li s 102 -2.717980 6 Li s - 10 -2.637932 1 Li s 14 2.366306 1 Li s - 112 -1.938464 6 Li dxx 117 -1.934627 6 Li dzz - 115 -1.790409 6 Li dyy 24 1.669113 1 Li dxx + 94 3.265077 6 Li s 98 3.157088 6 Li s + 6 -2.736666 1 Li s 102 -2.721263 6 Li s + 10 -2.639898 1 Li s 14 2.370871 1 Li s + 112 -1.937890 6 Li dxx 117 -1.934035 6 Li dzz + 115 -1.789698 6 Li dyy 24 1.669998 1 Li dxx - Vector 89 Occ=0.000000D+00 E= 4.074595D-01 - MO Center= -7.9D-02, -5.9D-01, -7.9D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.074644D-01 + MO Center= -7.9D-02, -5.9D-01, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.227161 5 Li s 127 4.226494 7 Li s - 10 -3.161803 1 Li s 6 -2.723519 1 Li s - 98 -2.692641 6 Li s 94 -2.279689 6 Li s - 32 1.896826 2 H s 52 1.901372 4 H s - 14 1.743420 1 Li s 150 -1.663806 8 H s + 69 4.227592 5 Li s 127 4.226935 7 Li s + 10 -3.160384 1 Li s 6 -2.721743 1 Li s + 98 -2.694804 6 Li s 94 -2.281428 6 Li s + 32 1.897112 2 H s 52 1.901648 4 H s + 14 1.743878 1 Li s 150 -1.663655 8 H s - Vector 90 Occ=0.000000D+00 E= 4.163614D-01 + Vector 90 Occ=0.000000D+00 E= 4.163705D-01 MO Center= -1.8D-02, -7.3D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.256258 2 H s 52 -3.251406 4 H s - 9 -1.816295 1 Li pz 97 -1.813879 6 Li pz - 7 1.785811 1 Li px 95 1.783391 6 Li px - 73 1.608889 5 Li s 131 -1.614802 7 Li s - 33 -1.235446 2 H s 53 1.232360 4 H s + 32 3.256067 2 H s 52 -3.251218 4 H s + 9 -1.816373 1 Li pz 97 -1.813932 6 Li pz + 7 1.785878 1 Li px 95 1.783425 6 Li px + 73 1.612111 5 Li s 131 -1.617965 7 Li s + 33 -1.235894 2 H s 53 1.232800 4 H s - Vector 91 Occ=0.000000D+00 E= 4.209857D-01 + Vector 91 Occ=0.000000D+00 E= 4.209841D-01 MO Center= -1.8D-03, 1.9D+00, 8.0D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.801562 3 H s 149 -4.514297 8 H s - 43 -4.122022 3 H s 150 3.773096 8 H s - 102 -2.740185 6 Li s 14 2.129613 1 Li s - 41 -1.101759 3 H s 148 1.043104 8 H s - 10 -0.848145 1 Li s 7 -0.684372 1 Li px + 42 4.801642 3 H s 149 -4.514762 8 H s + 43 -4.122440 3 H s 150 3.773356 8 H s + 102 -2.744754 6 Li s 14 2.134904 1 Li s + 41 -1.101808 3 H s 148 1.043188 8 H s + 10 -0.848363 1 Li s 7 -0.684693 1 Li px - Vector 92 Occ=0.000000D+00 E= 4.257184D-01 + Vector 92 Occ=0.000000D+00 E= 4.257252D-01 MO Center= 6.9D-02, -8.6D-01, 6.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.186382 6 Li s 73 -2.071765 5 Li s - 131 -2.066617 7 Li s 14 1.924233 1 Li s - 69 1.591038 5 Li s 127 1.590594 7 Li s - 96 -1.197992 6 Li py 149 -1.025886 8 H s - 8 -0.992211 1 Li py 98 -0.966101 6 Li s + 102 2.190118 6 Li s 73 -2.074299 5 Li s + 131 -2.069039 7 Li s 14 1.925520 1 Li s + 69 1.590531 5 Li s 127 1.590076 7 Li s + 96 -1.198242 6 Li py 149 -1.024846 8 H s + 8 -0.992516 1 Li py 98 -0.966012 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.501975D-01 + Vector 93 Occ=0.000000D+00 E= 4.502014D-01 MO Center= -1.2D-01, -8.8D-03, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.749716 6 Li s 14 4.496369 1 Li s - 8 -1.947514 1 Li py 26 1.650074 1 Li dxz - 96 1.648137 6 Li py 114 -1.618508 6 Li dxz - 43 -1.397636 3 H s 150 1.286651 8 H s - 6 1.192168 1 Li s 66 -1.159468 5 Li px + 102 -4.753806 6 Li s 14 4.500685 1 Li s + 8 -1.947466 1 Li py 26 1.649967 1 Li dxz + 96 1.648321 6 Li py 114 -1.618511 6 Li dxz + 43 -1.397363 3 H s 150 1.286488 8 H s + 6 1.192135 1 Li s 66 -1.159495 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.616161D-01 + Vector 94 Occ=0.000000D+00 E= 4.616184D-01 MO Center= -1.2D-02, -9.9D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.354958 2 H s 53 4.358354 4 H s - 32 -3.928377 2 H s 52 -3.929211 4 H s - 14 2.110403 1 Li s 102 1.819483 6 Li s - 73 -1.795947 5 Li s 131 -1.796076 7 Li s - 98 -1.657740 6 Li s 10 -1.645029 1 Li s + 33 4.355286 2 H s 53 4.358694 4 H s + 32 -3.928540 2 H s 52 -3.929392 4 H s + 14 2.112577 1 Li s 102 1.822070 6 Li s + 73 -1.798272 5 Li s 131 -1.798359 7 Li s + 98 -1.658334 6 Li s 10 -1.645756 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.707236D-01 - MO Center= -6.3D-03, -1.1D+00, -1.0D-02, r^2= 9.7D+00 + Vector 95 Occ=0.000000D+00 E= 4.707241D-01 + MO Center= -6.4D-03, -1.1D+00, -1.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.085404 2 H s 52 -3.083048 4 H s - 33 -3.012254 2 H s 53 3.007095 4 H s - 73 1.822969 5 Li s 131 -1.820452 7 Li s - 67 -1.584854 5 Li py 125 1.572743 7 Li py - 86 1.500140 5 Li dyy 144 -1.491746 7 Li dyy + 32 3.085407 2 H s 52 -3.083016 4 H s + 33 -3.012630 2 H s 53 3.007463 4 H s + 73 1.827342 5 Li s 131 -1.824804 7 Li s + 67 -1.584882 5 Li py 125 1.572783 7 Li py + 86 1.500114 5 Li dyy 144 -1.491740 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.789105D-01 + Vector 96 Occ=0.000000D+00 E= 4.789115D-01 MO Center= -4.1D-02, -1.0D+00, -4.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.879376 1 Li pz 7 1.849570 1 Li px - 97 1.842856 6 Li pz 95 -1.808366 6 Li px - 116 1.025718 6 Li dyz 25 1.002826 1 Li dxy - 28 -1.007529 1 Li dyz 113 -1.004330 6 Li dxy - 66 0.959725 5 Li px 126 -0.935786 7 Li pz + 9 -1.879309 1 Li pz 7 1.849521 1 Li px + 97 1.842989 6 Li pz 95 -1.808489 6 Li px + 116 1.025839 6 Li dyz 25 1.002713 1 Li dxy + 28 -1.007412 1 Li dyz 113 -1.004448 6 Li dxy + 66 0.959646 5 Li px 126 -0.935699 7 Li pz - Vector 97 Occ=0.000000D+00 E= 4.820455D-01 + Vector 97 Occ=0.000000D+00 E= 4.820564D-01 MO Center= 4.9D-02, 6.3D-01, 5.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.068889 5 Li s 123 2.071566 7 Li s - 32 1.596613 2 H s 52 1.591465 4 H s - 86 -1.535509 5 Li dyy 144 -1.532674 7 Li dyy - 14 1.429707 1 Li s 88 -1.222535 5 Li dzz - 141 -1.221334 7 Li dxx 146 -1.147108 7 Li dzz + 65 2.068939 5 Li s 123 2.071593 7 Li s + 32 1.596175 2 H s 52 1.591081 4 H s + 86 -1.535554 5 Li dyy 144 -1.532693 7 Li dyy + 14 1.431719 1 Li s 88 -1.222560 5 Li dzz + 141 -1.221343 7 Li dxx 146 -1.147158 7 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.205309D-01 + Vector 98 Occ=0.000000D+00 E= 5.205363D-01 MO Center= -1.9D-03, -4.1D-01, -3.8D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.945351 6 Li s 14 7.819460 1 Li s - 95 -3.852516 6 Li px 7 -3.829213 1 Li px - 9 -3.774125 1 Li pz 97 -3.779850 6 Li pz - 112 3.183931 6 Li dxx 24 -3.147527 1 Li dxx - 117 3.138813 6 Li dzz 29 -3.109923 1 Li dzz + 102 -7.949135 6 Li s 14 7.822882 1 Li s + 95 -3.852651 6 Li px 7 -3.829357 1 Li px + 9 -3.774265 1 Li pz 97 -3.779971 6 Li pz + 112 3.183871 6 Li dxx 24 -3.147484 1 Li dxx + 117 3.138751 6 Li dzz 29 -3.109879 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.829390D-01 + MO Center= 3.3D-03, 5.3D-01, 5.4D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.606386 5 Li s 131 -3.605305 7 Li s + 65 2.651259 5 Li s 123 -2.649114 7 Li s + 86 -1.937162 5 Li dyy 144 1.922342 7 Li dyy + 67 1.889416 5 Li py 125 -1.872934 7 Li py + 33 -1.601764 2 H s 53 1.602260 4 H s + + Vector 100 Occ=0.000000D+00 E= 6.726843D-01 + MO Center= 2.3D-02, 1.0D+00, 2.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.327435 2 H s 52 -2.324840 4 H s + 65 1.960763 5 Li s 123 -1.963186 7 Li s + 73 1.586816 5 Li s 131 -1.579017 7 Li s + 33 -1.307956 2 H s 53 1.303582 4 H s + 88 -1.162182 5 Li dzz 141 1.145124 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.858256D-01 + MO Center= -1.0D-02, -3.4D-01, -1.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.554344 6 Li s 6 3.534843 1 Li s + 14 2.558873 1 Li s 102 2.562259 6 Li s + 73 -2.420311 5 Li s 131 -2.424978 7 Li s + 33 1.786343 2 H s 53 1.789536 4 H s + 24 -1.773766 1 Li dxx 29 -1.776605 1 Li dzz + + Vector 102 Occ=0.000000D+00 E= 7.452256D-01 + MO Center= 1.3D-02, 9.1D-01, 1.6D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.298911 1 Li s 73 -2.979976 5 Li s + 131 -2.975594 7 Li s 126 -2.780488 7 Li pz + 66 -2.734394 5 Li px 68 2.706826 5 Li pz + 124 2.665130 7 Li px 102 2.598707 6 Li s + 42 -2.453682 3 H s 8 -2.304010 1 Li py + + Vector 103 Occ=0.000000D+00 E= 7.614526D-01 + MO Center= -1.6D-02, -6.9D-01, -1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.140584 2 H s 52 -2.145104 4 H s + 123 1.714051 7 Li s 65 -1.704747 5 Li s + 88 0.863651 5 Li dzz 141 -0.864613 7 Li dxx + 146 -0.865088 7 Li dzz 83 0.846456 5 Li dxx + 131 0.748087 7 Li s 73 -0.737935 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.877983D-01 + MO Center= -1.9D-02, -7.8D-01, 3.9D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.947400 1 Li s 102 -2.556455 6 Li s + 94 2.011800 6 Li s 6 -1.785712 1 Li s + 98 -1.482086 6 Li s 10 1.316567 1 Li s + 150 1.119763 8 H s 7 -1.080531 1 Li px + 9 -1.079187 1 Li pz 43 -1.065036 3 H s + + Vector 105 Occ=0.000000D+00 E= 7.937190D-01 + MO Center= -8.1D-03, -1.1D+00, -3.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.902489 1 Li dxx 29 -0.899352 1 Li dzz + 112 0.882162 6 Li dxx 117 -0.880061 6 Li dzz + 7 0.866187 1 Li px 97 0.870309 6 Li pz + 9 -0.861472 1 Li pz 95 -0.842362 6 Li px + 57 0.656132 4 H px 37 -0.645633 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.177836D-01 + MO Center= 2.7D-02, 1.1D+00, 3.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.378131 1 Li s 14 1.377611 1 Li s + 94 1.329204 6 Li s 73 -1.188883 5 Li s + 131 -1.185029 7 Li s 32 -1.087223 2 H s + 52 -1.092105 4 H s 8 -1.058748 1 Li py + 27 -1.053295 1 Li dyy 102 1.056186 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.704516D-01 + MO Center= 1.6D-02, 1.7D+00, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.871214 3 H pz 47 0.857945 3 H px + 156 0.826109 8 H pz 154 -0.813318 8 H px + 32 -0.628023 2 H s 52 0.626259 4 H s + 66 0.450642 5 Li px 88 0.452684 5 Li dzz + 126 -0.450737 7 Li pz 141 -0.452665 7 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.779079D-01 + MO Center= 5.6D-02, -2.3D-01, 9.7D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.109930 2 H s 52 -3.118282 4 H s + 65 1.791610 5 Li s 123 -1.734901 7 Li s + 67 -1.229317 5 Li py 125 1.194626 7 Li py + 73 -1.123046 5 Li s 131 1.096246 7 Li s + 68 0.903266 5 Li pz 124 -0.881643 7 Li px + + Vector 109 Occ=0.000000D+00 E= 8.836753D-01 + MO Center= -3.1D-02, -3.7D-01, 1.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.900583 7 Li s 65 1.841004 5 Li s + 102 0.853186 6 Li s 125 -0.847455 7 Li py + 131 -0.851322 7 Li s 67 -0.814619 5 Li py + 73 -0.818493 5 Li s 14 0.780292 1 Li s + 145 0.570963 7 Li dyz 38 -0.560967 2 H py + + Vector 110 Occ=0.000000D+00 E= 9.223158D-01 + MO Center= 2.5D-02, 9.3D-01, 2.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.189440 6 Li s 14 5.937033 1 Li s + 7 -1.908309 1 Li px 95 -1.907723 6 Li px + 9 -1.882887 1 Li pz 97 -1.871668 6 Li pz + 42 1.198393 3 H s 26 -1.134547 1 Li dxz + 112 1.120122 6 Li dxx 117 1.099890 6 Li dzz + + Vector 111 Occ=0.000000D+00 E= 9.589076D-01 + MO Center= 1.9D-02, -2.6D-01, 1.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.217910 2 H s 52 3.217379 4 H s + 65 -1.638629 5 Li s 123 -1.640900 7 Li s + 149 1.212047 8 H s 42 1.139944 3 H s + 95 0.762811 6 Li px 69 0.747504 5 Li s + 97 0.751022 6 Li pz 127 0.747309 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.144585D+00 + MO Center= 7.5D-03, 6.8D-01, 1.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.126975 3 H s 148 -2.107773 8 H s + 14 1.994089 1 Li s 102 -1.956564 6 Li s + 10 1.539729 1 Li s 94 -1.503102 6 Li s + 6 1.430343 1 Li s 98 -1.423118 6 Li s + 149 -1.104408 8 H s 42 1.083827 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.149521D+00 + MO Center= -1.3D-02, 3.9D-01, -1.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.777257 5 Li dxy 139 -0.761484 7 Li dyz + 136 -0.706325 7 Li dxy 81 0.695139 5 Li dyz + 84 -0.674186 5 Li dxy 145 0.659008 7 Li dyz + 142 0.622697 7 Li dxy 87 -0.613679 5 Li dyz + 9 -0.500848 1 Li pz 7 0.490629 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.159414D+00 + MO Center= -1.3D-02, 2.9D-01, -1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.919652 1 Li s 98 -1.904736 6 Li s + 78 0.886487 5 Li dxy 139 0.863631 7 Li dyz + 136 0.850760 7 Li dxy 81 0.830496 5 Li dyz + 41 -0.772758 3 H s 148 0.755095 8 H s + 84 -0.621628 5 Li dxy 145 -0.604311 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.161843D+00 + MO Center= -4.5D-02, 1.5D-01, -4.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.716891 5 Li s 123 -1.712835 7 Li s + 73 -1.136241 5 Li s 131 1.137206 7 Li s + 69 1.063249 5 Li s 127 -1.058800 7 Li s + 81 0.880250 5 Li dyz 136 -0.859358 7 Li dxy + 87 -0.711928 5 Li dyz 142 0.694352 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.164542D+00 + MO Center= 5.7D-02, 6.3D-01, 6.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.612734 5 Li dxy 139 -0.615212 7 Li dyz + 82 0.607597 5 Li dzz 135 -0.606928 7 Li dxx + 77 -0.479579 5 Li dxx 140 0.475467 7 Li dzz + 136 -0.390590 7 Li dxy 110 0.381438 6 Li dyz + 107 -0.375140 6 Li dxy 81 0.372191 5 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.180147D+00 + MO Center= -2.5D-02, 1.6D-01, -2.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.973903 5 Li s 123 -1.952254 7 Li s + 69 1.463999 5 Li s 127 -1.436859 7 Li s + 73 -1.420616 5 Li s 131 1.404577 7 Li s + 33 1.361205 2 H s 53 -1.356121 4 H s + 79 0.966748 5 Li dxz 137 -0.959674 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.183662D+00 + MO Center= -1.9D-03, -5.5D-01, 5.5D-04, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.265842 7 Li s 69 -2.249070 5 Li s + 98 2.231733 6 Li s 10 2.185723 1 Li s + 123 -1.843878 7 Li s 65 -1.820961 5 Li s + 6 1.758419 1 Li s 94 1.755546 6 Li s + 14 -1.541504 1 Li s 131 1.540513 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.200495D+00 + MO Center= -8.3D-02, 9.1D-02, -8.1D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.992913 2 H s 53 1.990182 4 H s + 69 -1.779452 5 Li s 127 -1.781758 7 Li s + 65 -1.366221 5 Li s 123 -1.370552 7 Li s + 102 1.262606 6 Li s 14 1.189145 1 Li s + 73 -1.153043 5 Li s 131 -1.149266 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.202764D+00 + MO Center= 3.7D-03, -1.1D+00, -2.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.884901 1 Li dyz 110 0.883926 6 Li dyz + 19 0.868512 1 Li dxy 107 -0.872380 6 Li dxy + 116 -0.784193 6 Li dyz 113 0.773272 6 Li dxy + 28 0.764647 1 Li dyz 25 -0.755979 1 Li dxy + 9 0.426765 1 Li pz 7 -0.419626 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.206594D+00 + MO Center= -1.3D-02, -7.5D-01, -1.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.525193 6 Li s 6 2.496449 1 Li s + 27 -1.214052 1 Li dyy 115 1.214188 6 Li dyy + 10 1.051372 1 Li s 98 -0.987068 6 Li s + 18 -0.729693 1 Li dxx 23 -0.724792 1 Li dzz + 106 0.709234 6 Li dxx 111 0.700195 6 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.213688D+00 + MO Center= -1.2D-01, -1.8D-01, -1.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.554807 1 Li s 33 1.084085 2 H s + 53 1.081767 4 H s 79 0.809055 5 Li dxz + 137 0.806333 7 Li dxz 98 -0.790019 6 Li s + 21 -0.723555 1 Li dyy 43 -0.656614 3 H s + 102 0.568367 6 Li s 150 -0.565706 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.227315D+00 + MO Center= -1.7D-02, 2.5D-01, -1.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.171175 2 H s 53 -1.175945 4 H s + 79 -1.007265 5 Li dxz 137 1.007075 7 Li dxz + 85 0.983120 5 Li dxz 143 -0.985494 7 Li dxz + 68 -0.470004 5 Li pz 124 0.462467 7 Li px + 126 -0.457319 7 Li pz 66 0.449703 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.230517D+00 + MO Center= 6.6D-02, -1.2D+00, 5.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.600574 6 Li s 6 3.488162 1 Li s + 14 -2.531668 1 Li s 102 2.475798 6 Li s + 10 1.662954 1 Li s 98 -1.587769 6 Li s + 114 -1.516578 6 Li dxz 26 1.496796 1 Li dxz + 108 1.299868 6 Li dxz 95 1.249240 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.260487D+00 + MO Center= -1.8D-01, -1.9D-01, -1.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.223943 1 Li s 65 3.102125 5 Li s + 123 3.106707 7 Li s 94 2.958753 6 Li s + 102 1.527997 6 Li s 24 -1.398920 1 Li dxx + 29 -1.394510 1 Li dzz 115 -1.391752 6 Li dyy + 112 -1.375548 6 Li dxx 117 -1.370274 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.264670D+00 + MO Center= 2.3D-01, -7.9D-01, 2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.089600 1 Li s 102 -3.710371 6 Li s + 94 1.798047 6 Li s 113 -0.934420 6 Li dxy + 25 -0.923873 1 Li dxy 28 -0.912584 1 Li dyz + 116 -0.915070 6 Li dyz 149 -0.903612 8 H s + 7 -0.856271 1 Li px 9 -0.847027 1 Li pz + + Vector 127 Occ=0.000000D+00 E= 1.300003D+00 + MO Center= -1.0D-02, -3.2D-01, -5.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.033388 5 Li s 123 -3.938236 7 Li s + 83 -1.561528 5 Li dxx 88 -1.566188 5 Li dzz + 141 1.534743 7 Li dxx 146 1.529565 7 Li dzz + 86 -1.498454 5 Li dyy 144 1.470059 7 Li dyy + 80 -1.102350 5 Li dyy 138 1.064286 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.301937D+00 + MO Center= -3.1D-02, -7.3D-01, 5.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.755552 7 Li s 65 2.614420 5 Li s + 94 1.819841 6 Li s 6 1.781838 1 Li s + 10 -0.973747 1 Li s 98 -0.971174 6 Li s + 141 -0.941127 7 Li dxx 138 -0.929089 7 Li dyy + 146 -0.928040 7 Li dzz 127 0.902446 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.304259D+00 + MO Center= -6.1D-03, -9.4D-01, -9.0D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.552885 1 Li dzz 18 0.548661 1 Li dxx + 106 0.535482 6 Li dxx 111 -0.535082 6 Li dzz + 110 0.474769 6 Li dyz 107 -0.443277 6 Li dxy + 22 -0.397648 1 Li dyz 19 0.381214 1 Li dxy + 136 -0.368756 7 Li dxy 81 0.356637 5 Li dyz + + Vector 130 Occ=0.000000D+00 E= 1.357301D+00 + MO Center= 1.0D-01, 1.5D+00, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.825681 3 H s 148 -3.671479 8 H s + 102 -2.783717 6 Li s 154 2.120752 8 H px + 156 2.089457 8 H pz 47 2.060980 3 H px + 49 2.028438 3 H pz 42 1.939839 3 H s + 14 1.914916 1 Li s 149 -1.819978 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.361829D+00 + MO Center= -5.1D-03, -8.5D-01, -1.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.947138 5 Li s 123 -0.935668 7 Li s + 73 -0.925067 5 Li s 131 0.910751 7 Li s + 33 0.677102 2 H s 53 -0.680310 4 H s + 106 0.592318 6 Li dxx 18 -0.587677 1 Li dxx + 23 0.589737 1 Li dzz 111 -0.589784 6 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.368256D+00 + MO Center= -7.6D-02, -2.2D-01, -6.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.332745 1 Li s 69 1.776786 5 Li s + 127 1.777162 7 Li s 73 -1.693743 5 Li s + 131 -1.699191 7 Li s 94 -1.579320 6 Li s + 10 -1.486702 1 Li s 8 -1.412323 1 Li py + 98 -1.360320 6 Li s 126 -1.330176 7 Li pz + + Vector 133 Occ=0.000000D+00 E= 1.529620D+00 + MO Center= -4.3D-02, -1.3D-01, -4.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.071592 5 Li s 123 12.034104 7 Li s + 6 10.875151 1 Li s 94 10.016575 6 Li s + 83 -4.082511 5 Li dxx 86 -4.072239 5 Li dyy + 88 -4.090672 5 Li dzz 141 -4.072162 7 Li dxx + 146 -4.078172 7 Li dzz 144 -4.057059 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.542474D+00 + MO Center= 3.2D-04, 9.2D-01, 1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.418673 5 Li s 123 -16.448013 7 Li s + 86 -5.598441 5 Li dyy 144 5.602149 7 Li dyy + 83 -5.425651 5 Li dxx 146 5.444931 7 Li dzz + 88 -5.410573 5 Li dzz 141 5.416704 7 Li dxx + 61 -2.811906 5 Li s 119 2.816962 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.601458D+00 + MO Center= 4.5D-03, -4.9D-01, 1.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.656636 6 Li s 6 13.299455 1 Li s + 65 -11.115057 5 Li s 123 -11.110470 7 Li s + 115 -5.077996 6 Li dyy 27 -4.923293 1 Li dyy + 112 -4.827807 6 Li dxx 117 -4.824133 6 Li dzz + 24 -4.730918 1 Li dxx 29 -4.734055 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.607067D+00 + MO Center= -1.4D-02, -1.4D+00, -2.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.757768 6 Li s 6 16.518555 1 Li s + 112 6.303964 6 Li dxx 24 -6.270964 1 Li dxx + 29 -6.252270 1 Li dzz 117 6.280963 6 Li dzz + 115 5.834136 6 Li dyy 27 -5.755309 1 Li dyy + 14 4.494492 1 Li s 102 -4.363371 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.297250D+00 + MO Center= 5.4D-02, 1.9D+00, 6.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.691054 3 H s 148 -3.692135 8 H s + 42 -1.987160 3 H s 149 1.939730 8 H s + 43 1.669928 3 H s 150 -1.618564 8 H s + 40 -1.154014 3 H s 147 1.151631 8 H s + 47 0.786422 3 H px 154 0.784607 8 H px + + Vector 138 Occ=0.000000D+00 E= 2.383547D+00 + MO Center= -9.8D-04, -5.8D-01, -1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.355348 4 H s 32 2.340989 2 H s + 33 -1.829385 2 H s 53 -1.836806 4 H s + 51 -1.809468 4 H s 31 -1.799642 2 H s + 65 1.416355 5 Li s 123 1.416064 7 Li s + 69 1.406646 5 Li s 127 1.405663 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.395692D+00 + MO Center= -2.5D-02, -9.8D-01, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.847375 2 H s 52 -2.834409 4 H s + 31 -1.960640 2 H s 51 1.950614 4 H s + 33 -1.517870 2 H s 53 1.507896 4 H s + 30 1.162894 2 H s 50 -1.156985 4 H s + 73 1.050502 5 Li s 131 -1.043959 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.423325D+00 + MO Center= 4.1D-02, 1.5D+00, 4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.635788 3 H s 69 -1.595217 5 Li s + 127 -1.594584 7 Li s 41 1.558431 3 H s + 148 1.538569 8 H s 150 1.489724 8 H s + 42 -1.417766 3 H s 149 -1.385083 8 H s + 10 1.220273 1 Li s 98 1.208833 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.218566D+00 + MO Center= 5.3D-02, 1.9D+00, 6.2D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.873164 5 Li s 123 0.873170 7 Li s + 148 0.818733 8 H s 41 0.805371 3 H s + 69 -0.626981 5 Li s 127 -0.626776 7 Li s + 43 0.540681 3 H s 44 0.529154 3 H px + 46 0.521649 3 H pz 149 -0.521127 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.581926D+00 + MO Center= 5.0D-02, 1.8D+00, 6.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.625624 3 H pz 153 -0.626121 8 H pz + 44 0.616075 3 H px 151 0.617398 8 H px + 49 0.429061 3 H pz 65 0.427290 5 Li s + 156 0.428393 8 H pz 47 -0.422317 3 H px + 123 -0.423180 7 Li s 154 -0.422700 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.588376D+00 + MO Center= 4.6D-02, 1.5D+00, 5.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.985577 3 H s 14 -0.959926 1 Li s + 149 0.946392 8 H s 94 0.923220 6 Li s + 6 0.907205 1 Li s 73 0.879074 5 Li s + 131 0.876858 7 Li s 45 0.838305 3 H py + 152 0.831546 8 H py 102 -0.757455 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.803283D+00 + MO Center= -6.3D-03, -3.9D-01, -5.9D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.128877 1 Li s 102 -1.073020 6 Li s + 6 -0.925953 1 Li s 94 0.915871 6 Li s + 98 -0.711398 6 Li s 10 0.674693 1 Li s + 34 0.560600 2 H px 54 0.560548 4 H px + 36 0.550755 2 H pz 56 0.549307 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.812379D+00 + MO Center= -1.9D-02, -8.7D-01, -2.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.381413 2 H s 52 -1.381682 4 H s + 65 0.723854 5 Li s 123 -0.723554 7 Li s + 35 -0.558762 2 H py 55 0.553861 4 H py + 56 0.505847 4 H pz 34 -0.494285 2 H px + 36 0.479355 2 H pz 54 -0.472931 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.858364D+00 + MO Center= 2.5D-02, 6.8D-01, 2.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.495708 8 H pz 46 -0.491861 3 H pz + 151 -0.488333 8 H px 44 0.484586 3 H px + 34 0.432033 2 H px 56 -0.426010 4 H pz + 54 -0.405000 4 H px 36 0.397931 2 H pz + 156 -0.397225 8 H pz 49 0.393462 3 H pz + + Vector 147 Occ=0.000000D+00 E= 3.869262D+00 + MO Center= 1.2D-02, 1.9D-01, 1.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.520170 4 H px 36 0.512032 2 H pz + 34 0.476147 2 H px 56 -0.468340 4 H pz + 153 -0.419482 8 H pz 46 0.414301 3 H pz + 151 0.413275 8 H px 44 -0.408051 3 H px + 57 0.407193 4 H px 39 -0.400816 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.900804D+00 + MO Center= -2.7D-02, -6.6D-01, -4.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.427432 2 H s 52 1.428136 4 H s + 65 -1.084809 5 Li s 123 -1.084123 7 Li s + 35 -0.845061 2 H py 55 -0.848794 4 H py + 38 0.715381 2 H py 58 0.718463 4 H py + 102 -0.499367 6 Li s 67 0.469964 5 Li py + + Vector 149 Occ=0.000000D+00 E= 3.909378D+00 + MO Center= -2.3D-02, -1.0D+00, -2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.729101 2 H py 55 -0.727897 4 H py + 38 -0.625275 2 H py 58 0.623987 4 H py + 67 0.448213 5 Li py 125 -0.448829 7 Li py + 36 0.409609 2 H pz 54 -0.402452 4 H px + 56 0.401986 4 H pz 34 -0.399519 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.920833D+00 + MO Center= 5.4D-02, 1.2D+00, 6.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.070742 1 Li s 102 -3.023307 6 Li s + 7 -0.910453 1 Li px 95 -0.904828 6 Li px + 9 -0.899939 1 Li pz 97 -0.890438 6 Li pz + 152 -0.835383 8 H py 45 0.769114 3 H py + 24 -0.726123 1 Li dxx 29 -0.720061 1 Li dzz + + Vector 151 Occ=0.000000D+00 E= 3.965055D+00 + MO Center= -1.5D-02, -1.0D+00, -2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.762575 2 H s 52 0.763989 4 H s + 6 -0.653774 1 Li s 56 -0.630392 4 H pz + 34 -0.621493 2 H px 36 0.610640 2 H pz + 54 0.598844 4 H px 102 0.593605 6 Li s + 94 -0.576382 6 Li s 59 0.561666 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.328312D+00 + MO Center= 5.3D-03, 8.4D-01, 4.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.271737 5 Li s 123 -3.266125 7 Li s + 60 -1.152022 5 Li s 118 1.149956 7 Li s + 61 0.910176 5 Li s 119 -0.908524 7 Li s + 83 -0.843634 5 Li dxx 86 -0.846745 5 Li dyy + 88 -0.842271 5 Li dzz 144 0.845414 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.336382D+00 + MO Center= 4.8D-03, 8.1D-01, 1.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.104758 5 Li s 123 3.110881 7 Li s + 60 -1.147312 5 Li s 118 -1.149490 7 Li s + 61 0.930770 5 Li s 119 0.932500 7 Li s + 86 -0.783121 5 Li dyy 144 -0.785122 7 Li dyy + 141 -0.727396 7 Li dxx 80 -0.720819 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.341322D+00 + MO Center= -3.5D-02, -1.3D+00, -4.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.227619 1 Li s 94 -3.200020 6 Li s + 1 -1.147585 1 Li s 89 1.136049 6 Li s + 2 0.920341 1 Li s 90 -0.910601 6 Li s + 27 -0.786437 1 Li dyy 115 0.771604 6 Li dyy + 24 -0.764439 1 Li dxx 29 -0.765952 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.406433D+00 + MO Center= -1.8D-02, -1.3D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.131143 6 Li s 6 3.105416 1 Li s + 89 -1.122958 6 Li s 1 -1.116961 1 Li s + 2 0.898119 1 Li s 90 0.901534 6 Li s + 112 -0.811025 6 Li dxx 117 -0.811203 6 Li dzz + 24 -0.802237 1 Li dxx 29 -0.801955 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.548616D+00 + MO Center= 5.3D-02, 1.9D+00, 6.2D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.238380 3 H s 149 -1.240659 8 H s + 148 -0.961449 8 H s 41 0.954795 3 H s + 47 0.889738 3 H px 154 0.893565 8 H px + 156 0.880325 8 H pz 49 0.875805 3 H pz + 43 -0.833443 3 H s 150 0.810340 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.787107D+00 + Vector 1 Occ=1.000000D+00 E=-1.787108D+00 MO Center= 1.6D+00, 8.5D-01, -1.6D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.584730 5 Li s 61 0.433633 5 Li s + 60 0.584740 5 Li s 61 0.433641 5 Li s + 65 0.089632 5 Li s 118 0.055206 7 Li s + 119 0.040508 7 Li s 83 -0.038428 5 Li dxx + 86 -0.038349 5 Li dyy 88 -0.038441 5 Li dzz + 69 0.026215 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.787080D+00 + Vector 2 Occ=1.000000D+00 E=-1.787081D+00 MO Center= -1.6D+00, 8.3D-01, 1.6D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.584718 7 Li s 119 0.433710 7 Li s + 118 0.584728 7 Li s 119 0.433717 7 Li s + 123 0.089412 7 Li s 60 -0.055087 5 Li s + 61 -0.041292 5 Li s 144 -0.038221 7 Li dyy + 141 -0.037973 7 Li dxx 146 -0.038106 7 Li dzz + 73 0.028405 5 Li s 131 -0.025800 7 Li s Vector 3 Occ=1.000000D+00 E=-1.763343D+00 MO Center= -9.2D-01, -1.3D+00, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.556348 1 Li s 2 0.411042 1 Li s - 89 0.188060 6 Li s + 1 0.556297 1 Li s 2 0.411005 1 Li s + 89 0.188212 6 Li s 90 0.139665 6 Li s + 6 0.095278 1 Li s 24 -0.041454 1 Li dxx + 29 -0.041439 1 Li dzz 27 -0.040932 1 Li dyy + 94 0.032369 6 Li s 10 0.026616 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763159D+00 + Vector 4 Occ=1.000000D+00 E=-1.763158D+00 MO Center= 8.7D-01, -1.4D+00, 8.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.556426 6 Li s 90 0.410645 6 Li s - 1 -0.188323 1 Li s + 89 0.556374 6 Li s 90 0.410607 6 Li s + 1 -0.188476 1 Li s 2 -0.138483 1 Li s + 94 0.095316 6 Li s 112 -0.043302 6 Li dxx + 117 -0.043196 6 Li dzz 115 -0.041105 6 Li dyy + 6 -0.032127 1 Li s 98 0.031019 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.119536D-01 + Vector 5 Occ=1.000000D+00 E=-4.119542D-01 MO Center= 5.2D-02, 1.8D+00, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241889 3 H s 148 0.240842 8 H s - 42 0.190716 3 H s 149 0.190086 8 H s - 40 0.171906 3 H s 147 0.171824 8 H s + 41 0.241888 3 H s 148 0.240843 8 H s + 42 0.190713 3 H s 149 0.190083 8 H s + 40 0.171905 3 H s 147 0.171823 8 H s + 65 0.095737 5 Li s 69 0.095839 5 Li s + 123 0.095708 7 Li s 127 0.095829 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.837492D-01 + Vector 6 Occ=1.000000D+00 E=-2.837484D-01 MO Center= -1.8D-02, -9.3D-01, -2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.257191 2 H s 52 0.257322 4 H s - 6 0.176609 1 Li s 31 0.175397 2 H s - 51 0.175497 4 H s 94 0.175409 6 Li s + 32 0.257186 2 H s 52 0.257319 4 H s + 6 0.176608 1 Li s 31 0.175397 2 H s + 51 0.175498 4 H s 94 0.175408 6 Li s + 30 0.116083 2 H s 50 0.116142 4 H s + 65 0.108570 5 Li s 123 0.108517 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.525036D-01 + Vector 7 Occ=1.000000D+00 E=-2.525033D-01 MO Center= -1.8D-02, -9.2D-01, -2.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.310808 2 H s 52 -0.310697 4 H s + 32 0.310804 2 H s 52 -0.310692 4 H s 31 0.196868 2 H s 51 -0.196791 4 H s - 65 -0.158445 5 Li s 123 0.158529 7 Li s + 65 -0.158446 5 Li s 123 0.158530 7 Li s + 30 0.127387 2 H s 50 -0.127331 4 H s + 61 0.059843 5 Li s 119 -0.059894 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.574026D-01 - MO Center= 2.8D-02, 1.8D+00, 2.2D-02, r^2= 1.5D+01 + Vector 8 Occ=0.000000D+00 E=-1.574022D-01 + MO Center= 2.9D-02, 1.8D+00, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.489891 5 Li s 127 -0.488383 7 Li s - 65 0.305907 5 Li s 123 -0.304995 7 Li s - 67 0.181768 5 Li py 125 -0.180213 7 Li py + 69 0.489803 5 Li s 127 -0.488207 7 Li s + 65 0.305946 5 Li s 123 -0.304980 7 Li s + 67 0.181771 5 Li py 125 -0.180190 7 Li py + 73 0.118245 5 Li s 131 -0.118045 7 Li s + 126 -0.110336 7 Li pz 66 0.108084 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.571179D-01 - MO Center= -1.4D-02, 1.6D+00, 9.9D-03, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.571176D-01 + MO Center= -1.5D-02, 1.6D+00, 1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.433674 5 Li s 127 0.435400 7 Li s - 65 0.267142 5 Li s 123 0.268218 7 Li s + 69 0.433497 5 Li s 127 0.435323 7 Li s + 65 0.267125 5 Li s 123 0.268263 7 Li s + 67 0.131939 5 Li py 125 0.131396 7 Li py + 126 0.117500 7 Li pz 68 -0.115673 5 Li pz + 66 0.114522 5 Li px 124 -0.114821 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.457471D-01 + Vector 10 Occ=0.000000D+00 E=-1.457469D-01 MO Center= 3.4D-02, -6.7D-01, 3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.404921 3 H s 150 -0.404426 8 H s - 98 -0.281860 6 Li s 10 0.276950 1 Li s - 6 0.263935 1 Li s 94 -0.263615 6 Li s + 43 0.404957 3 H s 150 -0.404452 8 H s + 98 -0.281286 6 Li s 10 0.276411 1 Li s + 6 0.263963 1 Li s 94 -0.263647 6 Li s + 26 0.103703 1 Li dxz 114 -0.102793 6 Li dxz + 102 -0.098466 6 Li s 14 0.085149 1 Li s - Vector 11 Occ=0.000000D+00 E=-1.358684D-01 + Vector 11 Occ=0.000000D+00 E=-1.358662D-01 MO Center= -7.0D-02, -2.3D+00, -8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.457626 1 Li s 98 0.458017 6 Li s - 33 -0.441929 2 H s 53 -0.441833 4 H s - 102 0.260010 6 Li s 14 0.251020 1 Li s - 6 0.217326 1 Li s 94 0.211612 6 Li s - 73 -0.204229 5 Li s 131 -0.204162 7 Li s + 10 0.457234 1 Li s 98 0.457537 6 Li s + 33 -0.441941 2 H s 53 -0.441846 4 H s + 102 0.261030 6 Li s 14 0.251617 1 Li s + 6 0.217388 1 Li s 94 0.211686 6 Li s + 73 -0.205266 5 Li s 131 -0.205183 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.125977D-01 - MO Center= 2.6D-02, 1.3D-02, 2.5D-02, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.125952D-01 + MO Center= 2.5D-02, 1.3D-02, 2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.103415 3 H s 150 -1.105462 8 H s - 98 0.986065 6 Li s 10 -0.970925 1 Li s - 14 -0.714082 1 Li s 102 0.694459 6 Li s - 70 -0.201297 5 Li px 130 -0.198291 7 Li pz - 128 -0.193164 7 Li px 72 -0.189983 5 Li pz + 43 1.103301 3 H s 150 -1.105381 8 H s + 98 0.986246 6 Li s 10 -0.971258 1 Li s + 14 -0.714586 1 Li s 102 0.695393 6 Li s + 70 -0.201479 5 Li px 130 -0.198470 7 Li pz + 128 -0.193309 7 Li px 72 -0.190123 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.033952D-01 + Vector 13 Occ=0.000000D+00 E=-1.033862D-01 MO Center= -4.3D-02, -1.5D+00, -5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.394879 1 Li py 100 0.386321 6 Li py - 43 -0.258758 3 H s 150 -0.233497 8 H s - 69 0.211284 5 Li s 127 0.211048 7 Li s - 11 -0.200816 1 Li px 99 0.200453 6 Li px - 101 0.195539 6 Li pz 13 -0.192041 1 Li pz + 12 0.395753 1 Li py 100 0.387191 6 Li py + 43 -0.258871 3 H s 150 -0.233549 8 H s + 69 0.210392 5 Li s 127 0.210122 7 Li s + 11 -0.201322 1 Li px 99 0.201028 6 Li px + 101 0.195866 6 Li pz 13 -0.192286 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.033242D-01 - MO Center= -3.6D-03, 3.2D-01, -2.3D-03, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.033210D-01 + MO Center= -3.5D-03, 3.2D-01, -2.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.359325 7 Li px 72 0.351670 5 Li pz - 70 0.342284 5 Li px 130 -0.334013 7 Li pz - 13 0.163207 1 Li pz 101 -0.161107 6 Li pz - 11 -0.156328 1 Li px 99 0.154049 6 Li px + 128 -0.359612 7 Li px 72 0.351786 5 Li pz + 70 0.342594 5 Li px 130 -0.334124 7 Li pz + 13 0.163484 1 Li pz 101 -0.161388 6 Li pz + 11 -0.156293 1 Li px 99 0.154014 6 Li px + 17 0.090721 1 Li pz 15 -0.087128 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.584994D-02 + Vector 15 Occ=0.000000D+00 E=-9.583302D-02 MO Center= 3.9D-02, 1.8D+00, 4.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.760929 5 Li s 131 -0.760752 7 Li s - 14 0.754339 1 Li s 102 0.734003 6 Li s - 33 -0.626558 2 H s 53 -0.626636 4 H s - 129 -0.572117 7 Li py 71 -0.569197 5 Li py - 72 -0.308919 5 Li pz 128 -0.301814 7 Li px + 73 -0.770422 5 Li s 131 -0.770258 7 Li s + 14 0.763493 1 Li s 102 0.744342 6 Li s + 33 -0.629082 2 H s 53 -0.629165 4 H s + 129 -0.574226 7 Li py 71 -0.571296 5 Li py + 72 -0.310145 5 Li pz 128 -0.303007 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.346839D-02 - MO Center= 2.3D-04, -7.1D-01, -2.5D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.345135D-02 + MO Center= 2.4D-04, -7.0D-01, -2.4D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.695038 2 H s 53 -0.694665 4 H s - 73 0.667722 5 Li s 131 -0.667610 7 Li s - 129 0.449986 7 Li py 71 -0.445917 5 Li py - 69 -0.384801 5 Li s 127 0.384334 7 Li s - 72 -0.368617 5 Li pz 128 0.360547 7 Li px + 33 0.697727 2 H s 53 -0.697350 4 H s + 73 0.683573 5 Li s 131 -0.683518 7 Li s + 129 0.451220 7 Li py 71 -0.447138 5 Li py + 69 -0.385796 5 Li s 127 0.385324 7 Li s + 72 -0.369549 5 Li pz 128 0.361460 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.278260D-02 - MO Center= 6.0D-02, 6.7D-01, 6.2D-02, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.268762D-02 + MO Center= 5.9D-02, 6.7D-01, 6.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.651226 5 Li s 131 3.651617 7 Li s - 14 -2.997277 1 Li s 102 -2.757024 6 Li s - 98 -1.177082 6 Li s 10 -1.160746 1 Li s - 75 -0.689769 5 Li py 133 -0.684416 7 Li py - 71 -0.569348 5 Li py 129 -0.568023 7 Li py + 73 3.587874 5 Li s 131 3.588186 7 Li s + 14 -2.935916 1 Li s 102 -2.695875 6 Li s + 98 -1.183841 6 Li s 10 -1.166084 1 Li s + 75 -0.683170 5 Li py 133 -0.677896 7 Li py + 71 -0.568669 5 Li py 129 -0.567349 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.065883D-02 + Vector 18 Occ=0.000000D+00 E=-7.062969D-02 MO Center= -4.0D-02, -1.0D+00, -4.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.642669 1 Li pz 11 0.633083 1 Li px - 101 -0.625874 6 Li pz 99 0.616659 6 Li px - 33 0.521397 2 H s 53 -0.520674 4 H s - 72 0.499184 5 Li pz 128 -0.487840 7 Li px - 129 -0.477465 7 Li py 71 0.473267 5 Li py + 13 -0.645794 1 Li pz 11 0.636169 1 Li px + 101 -0.628933 6 Li pz 99 0.619674 6 Li px + 33 0.527774 2 H s 53 -0.527054 4 H s + 72 0.499591 5 Li pz 128 -0.488265 7 Li px + 129 -0.476723 7 Li py 71 0.472537 5 Li py - Vector 19 Occ=0.000000D+00 E=-6.609613D-02 - MO Center= -5.5D-02, 2.7D-01, -5.2D-02, r^2= 3.9D+01 + Vector 19 Occ=0.000000D+00 E=-6.600676D-02 + MO Center= -5.5D-02, 2.8D-01, -5.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.916999 8 H s 43 -1.860492 3 H s - 14 1.703163 1 Li s 102 -1.649042 6 Li s - 98 1.103570 6 Li s 10 -1.097109 1 Li s - 128 -0.603451 7 Li px 72 -0.592367 5 Li pz - 70 -0.586666 5 Li px 130 -0.576225 7 Li pz + 150 1.933558 8 H s 43 -1.877239 3 H s + 14 1.865547 1 Li s 102 -1.812346 6 Li s + 98 1.116467 6 Li s 10 -1.109177 1 Li s + 128 -0.610194 7 Li px 72 -0.599003 5 Li pz + 70 -0.593473 5 Li px 130 -0.582926 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.113751D-02 - MO Center= 2.3D-02, -1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.110661D-02 + MO Center= 2.2D-02, -1.1D+00, 1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.067140 6 Li pz 101 1.060364 6 Li pz - 103 -1.049679 6 Li px 13 -1.042858 1 Li pz - 17 -1.039583 1 Li pz 99 -1.043039 6 Li px - 11 1.026080 1 Li px 15 1.022189 1 Li px - 70 0.688472 5 Li px 128 -0.691035 7 Li px + 101 1.063551 6 Li pz 105 1.054293 6 Li pz + 13 -1.045925 1 Li pz 99 -1.046204 6 Li px + 103 -1.037050 6 Li px 11 1.029131 1 Li px + 17 -1.026689 1 Li pz 15 1.009474 1 Li px + 70 0.690120 5 Li px 128 -0.692553 7 Li px - Vector 21 Occ=0.000000D+00 E=-5.866625D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-5.845955D-02 + MO Center= -1.3D-01, -1.9D+00, -1.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.253972 1 Li s 73 -3.737033 5 Li s - 131 -3.736322 7 Li s 102 3.636387 6 Li s - 33 -1.050949 2 H s 53 -1.051173 4 H s - 69 1.036100 5 Li s 127 1.035739 7 Li s - 150 -0.855821 8 H s 43 -0.673356 3 H s + 14 4.553806 1 Li s 73 -3.948123 5 Li s + 131 -3.946875 7 Li s 102 3.760858 6 Li s + 33 -1.078936 2 H s 53 -1.079192 4 H s + 69 1.065300 5 Li s 127 1.064905 7 Li s + 150 -0.934042 8 H s 104 0.647241 6 Li py - Vector 22 Occ=0.000000D+00 E=-5.824212D-02 - MO Center= 5.6D-02, -1.2D+00, 5.0D-02, r^2= 3.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.813101D-02 + MO Center= 7.8D-02, -1.2D+00, 7.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.210016 6 Li s 14 -3.123396 1 Li s - 43 -1.735771 3 H s 150 1.590642 8 H s - 12 1.162509 1 Li py 100 -1.095411 6 Li py - 103 -1.026544 6 Li px 105 -1.014956 6 Li pz - 16 1.006865 1 Li py 15 -0.880517 1 Li px + 102 4.227858 6 Li s 14 -2.812401 1 Li s + 43 -1.829779 3 H s 150 1.630943 8 H s + 12 1.170270 1 Li py 100 -1.097863 6 Li py + 103 -1.000747 6 Li px 16 0.988572 1 Li py + 105 -0.989130 6 Li pz 15 -0.818710 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.640515D-02 - MO Center= 3.1D-02, 3.4D+00, 5.2D-02, r^2= 4.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.613804D-02 + MO Center= 3.4D-02, 3.4D+00, 5.5D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.545808 5 Li s 131 -1.545239 7 Li s - 75 0.403170 5 Li py 133 -0.403175 7 Li py - 71 0.390862 5 Li py 129 -0.389956 7 Li py - 69 -0.386604 5 Li s 127 0.387389 7 Li s - 65 -0.328294 5 Li s 123 0.328353 7 Li s + 73 1.911099 5 Li s 131 -1.911299 7 Li s + 69 -0.403447 5 Li s 127 0.404306 7 Li s + 71 0.401812 5 Li py 129 -0.400885 7 Li py + 33 -0.336160 2 H s 53 0.335609 4 H s + 75 0.335881 5 Li py 133 -0.336394 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.288924D-02 - MO Center= 4.5D-01, 6.1D-01, 4.5D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.255991D-02 + MO Center= 8.2D-01, 5.9D-01, 8.1D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.603967 6 Li s 14 7.765274 1 Li s - 73 -7.782573 5 Li s 131 -7.781819 7 Li s - 10 2.085757 1 Li s 98 1.763458 6 Li s - 75 1.692487 5 Li py 133 1.677610 7 Li py - 76 -1.387903 5 Li pz 134 1.388974 7 Li pz + 102 8.991959 6 Li s 73 -7.268380 5 Li s + 131 -7.267717 7 Li s 14 6.298316 1 Li s + 10 2.210235 1 Li s 43 -2.220731 3 H s + 75 1.557567 5 Li py 133 1.543337 7 Li py + 98 1.502675 6 Li s 104 1.354918 6 Li py - Vector 25 Occ=0.000000D+00 E=-5.254371D-02 - MO Center= -4.3D-01, 2.5D-01, -4.2D-01, r^2= 3.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.240460D-02 + MO Center= -8.1D-01, 3.1D-01, -7.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.553381 1 Li s 150 -4.512880 8 H s - 43 4.231361 3 H s 102 -2.527526 6 Li s - 98 1.010773 6 Li s 73 -0.940521 5 Li s - 131 -0.942872 7 Li s 16 0.681087 1 Li py - 70 0.607777 5 Li px 130 0.599112 7 Li pz + 14 6.439793 1 Li s 150 -4.330220 8 H s + 43 3.806739 3 H s 73 -2.658051 5 Li s + 131 -2.659817 7 Li s 98 1.450263 6 Li s + 16 0.915602 1 Li py 102 -0.798748 6 Li s + 134 0.678017 7 Li pz 74 0.669622 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.612599D-02 - MO Center= 2.4D-02, -1.4D+00, 1.7D-02, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.585019D-02 + MO Center= 2.9D-02, -1.7D+00, 2.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.394886 1 Li s 102 10.326318 6 Li s - 73 -10.122644 5 Li s 131 -10.116726 7 Li s - 104 2.812586 6 Li py 16 2.780202 1 Li py - 33 -2.564028 2 H s 53 -2.563134 4 H s - 98 2.172953 6 Li s 10 2.049097 1 Li s + 14 10.511229 1 Li s 102 10.352385 6 Li s + 73 -10.201314 5 Li s 131 -10.197372 7 Li s + 104 2.774648 6 Li py 16 2.748611 1 Li py + 33 -2.723161 2 H s 53 -2.722658 4 H s + 98 2.378008 6 Li s 10 2.242250 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.514835D-02 - MO Center= -5.5D-02, -7.8D-01, -5.8D-02, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.471995D-02 + MO Center= -5.0D-02, 2.8D-01, -4.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.273887 1 Li s 131 -4.146765 7 Li s - 73 -4.124273 5 Li s 102 4.042272 6 Li s - 98 1.543566 6 Li s 10 1.521134 1 Li s - 33 -1.403070 2 H s 53 -1.406907 4 H s - 15 1.226709 1 Li px 17 1.215065 1 Li pz + 132 -0.751423 7 Li px 76 0.743783 5 Li pz + 74 0.687353 5 Li px 134 -0.678884 7 Li pz + 17 0.423088 1 Li pz 15 -0.415699 1 Li px + 105 -0.409103 6 Li pz 103 0.401925 6 Li px + 13 -0.158193 1 Li pz 124 0.158009 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.493083D-02 - MO Center= -4.9D-02, 2.9D-01, -4.6D-02, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.462125D-02 + MO Center= -8.2D-02, -5.0D-01, -8.3D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.760400 5 Li pz 132 -0.760890 7 Li px - 74 0.684155 5 Li px 134 -0.683710 7 Li pz - 15 -0.421614 1 Li px 17 0.415078 1 Li pz - 103 0.399091 6 Li px 105 -0.393034 6 Li pz - 73 0.196327 5 Li s 13 -0.163077 1 Li pz + 14 2.842615 1 Li s 131 -2.671243 7 Li s + 73 -2.646655 5 Li s 102 2.452922 6 Li s + 98 1.289146 6 Li s 10 1.270182 1 Li s + 33 -1.086461 2 H s 53 -1.090788 4 H s + 15 1.070450 1 Li px 17 1.054268 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.292727D-02 - MO Center= -2.9D-02, -6.8D-01, -3.2D-02, r^2= 6.6D+01 + Vector 29 Occ=0.000000D+00 E=-4.252557D-02 + MO Center= -5.4D-03, -6.9D-01, -9.3D-03, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.684618 1 Li s 102 -2.691075 6 Li s - 150 1.785932 8 H s 43 -1.712405 3 H s - 98 -0.960143 6 Li s 10 0.950109 1 Li s - 74 0.857382 5 Li px 134 0.849537 7 Li pz - 132 0.832963 7 Li px 76 0.825442 5 Li pz + 14 3.226270 1 Li s 102 -3.141515 6 Li s + 150 1.757922 8 H s 43 -1.691293 3 H s + 10 0.981017 1 Li s 98 -0.960738 6 Li s + 74 0.871910 5 Li px 134 0.864056 7 Li pz + 132 0.836663 7 Li px 76 0.828679 5 Li pz - Vector 30 Occ=0.000000D+00 E=-4.171909D-02 - MO Center= -3.2D-02, -1.2D+00, -4.1D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.153888D-02 + MO Center= -3.2D-02, -1.1D+00, -4.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.513475 5 Li s 131 -18.509186 7 Li s - 69 4.338718 5 Li s 127 -4.338486 7 Li s - 33 2.777588 2 H s 53 -2.776415 4 H s - 134 2.779724 7 Li pz 74 -2.729196 5 Li px - 76 2.666794 5 Li pz 132 -2.639424 7 Li px + 73 18.111288 5 Li s 131 -18.104626 7 Li s + 69 4.488924 5 Li s 127 -4.488512 7 Li s + 33 2.790309 2 H s 53 -2.788734 4 H s + 134 2.666963 7 Li pz 74 -2.618574 5 Li px + 75 -2.551571 5 Li py 76 2.555447 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.957408D-02 - MO Center= 4.6D-02, 1.1D+00, 6.5D-02, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.885177D-02 + MO Center= 3.2D-02, 1.1D+00, 7.6D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.785792 1 Li s 73 -12.313521 5 Li s - 131 -12.295451 7 Li s 102 12.037467 6 Li s - 75 2.923726 5 Li py 133 2.911624 7 Li py - 104 2.125100 6 Li py 16 2.092782 1 Li py - 134 1.292558 7 Li pz 74 1.263396 5 Li px + 14 12.711257 1 Li s 73 -12.212248 5 Li s + 131 -12.187757 7 Li s 102 11.908764 6 Li s + 75 2.898733 5 Li py 133 2.891927 7 Li py + 104 2.101800 6 Li py 16 2.082925 1 Li py + 134 1.281462 7 Li pz 74 1.256432 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.915706D-02 - MO Center= 2.1D-02, -7.1D-01, 5.7D-03, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.865403D-02 + MO Center= 3.4D-02, -8.3D-01, -7.6D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.638012 5 Li s 127 -1.637507 7 Li s - 75 -1.596677 5 Li py 133 1.600099 7 Li py - 76 -0.997379 5 Li pz 132 0.976599 7 Li px - 134 -0.949717 7 Li pz 74 0.937765 5 Li px - 101 0.691549 6 Li pz 13 0.686955 1 Li pz + 131 -1.871897 7 Li s 73 1.794293 5 Li s + 75 1.405440 5 Li py 133 -1.400028 7 Li py + 69 -1.341012 5 Li s 127 1.340279 7 Li s + 76 1.157777 5 Li pz 132 -1.139506 7 Li px + 134 1.119455 7 Li pz 74 -1.099386 5 Li px - Vector 33 Occ=0.000000D+00 E=-2.803800D-02 - MO Center= 1.1D-02, -2.6D-01, 9.8D-03, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.756334D-02 + MO Center= 1.6D-03, -2.6D-01, 4.6D-04, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.920081 6 Li s 14 53.969670 1 Li s - 15 7.883039 1 Li px 103 7.863699 6 Li px - 17 7.786102 1 Li pz 105 7.714273 6 Li pz - 104 -5.109781 6 Li py 16 4.435713 1 Li py - 132 2.680092 7 Li px 76 2.645594 5 Li pz + 102 -54.528193 6 Li s 14 53.714283 1 Li s + 15 7.783875 1 Li px 103 7.745068 6 Li px + 17 7.688891 1 Li pz 105 7.598339 6 Li pz + 104 -5.207182 6 Li py 16 4.571362 1 Li py + 132 2.722082 7 Li px 76 2.686419 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.471442D-02 - MO Center= -2.4D-02, -1.6D+00, -3.6D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.428299D-02 + MO Center= -3.6D-02, -1.7D+00, -4.8D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.177137 5 Li s 131 -6.204343 7 Li s - 75 -3.230473 5 Li py 133 3.242958 7 Li py - 17 2.698020 1 Li pz 105 2.707212 6 Li pz - 103 -2.662664 6 Li px 15 -2.647165 1 Li px - 69 -2.335651 5 Li s 127 2.335661 7 Li s + 73 5.355492 5 Li s 131 -5.380848 7 Li s + 75 -3.085497 5 Li py 133 3.099348 7 Li py + 17 2.641413 1 Li pz 15 -2.594136 1 Li px + 105 2.606147 6 Li pz 103 -2.565422 6 Li px + 69 -2.215488 5 Li s 127 2.215152 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.364648D-02 - MO Center= -2.1D-02, -1.5D+00, -2.7D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.297199D-02 + MO Center= 1.4D-02, -3.7D-01, 1.5D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.185924 1 Li s 102 -16.966092 6 Li s - 103 4.913472 6 Li px 15 4.861968 1 Li px - 105 4.875568 6 Li pz 17 4.752977 1 Li pz - 16 -3.885100 1 Li py 104 3.632289 6 Li py - 132 -1.824119 7 Li px 74 -1.780611 5 Li px + 17 -4.277595 1 Li pz 105 4.268130 6 Li pz + 15 4.237669 1 Li px 103 -4.173220 6 Li px + 74 3.051317 5 Li px 134 -3.010931 7 Li pz + 132 -2.952985 7 Li px 76 2.895638 5 Li pz + 101 -0.748010 6 Li pz 13 0.739780 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.334850D-02 - MO Center= -1.5D-02, -3.8D-01, -1.9D-02, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.283352D-02 + MO Center= -1.7D-02, -1.5D+00, -2.7D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.281449 1 Li pz 105 4.270049 6 Li pz - 15 4.199029 1 Li px 103 -4.218446 6 Li px - 132 -3.013583 7 Li px 74 2.990990 5 Li px - 76 2.973012 5 Li pz 134 -2.933180 7 Li pz - 13 0.758734 1 Li pz 11 -0.747326 1 Li px + 14 19.475568 1 Li s 102 -19.231350 6 Li s + 103 5.245262 6 Li px 15 5.167208 1 Li px + 105 5.163953 6 Li pz 17 5.092587 1 Li pz + 16 -3.675922 1 Li py 104 3.409196 6 Li py + 132 -1.701926 7 Li px 74 -1.687987 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.259337D-02 - MO Center= 4.2D-02, 3.5D+00, 6.0D-02, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.170442D-02 + MO Center= 2.1D-02, 3.6D+00, 4.0D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.686003 5 Li s 131 -24.684065 7 Li s - 134 4.696669 7 Li pz 74 -4.602177 5 Li px - 76 4.524683 5 Li pz 132 -4.472560 7 Li px - 75 -4.263736 5 Li py 133 4.215376 7 Li py - 33 -2.542732 2 H s 53 2.542657 4 H s + 73 24.968966 5 Li s 131 -24.971552 7 Li s + 134 4.639648 7 Li pz 74 -4.543076 5 Li px + 76 4.546201 5 Li pz 132 -4.496050 7 Li px + 75 -4.393624 5 Li py 133 4.346116 7 Li py + 33 -2.527452 2 H s 53 2.527977 4 H s - Vector 38 Occ=0.000000D+00 E=-2.113585D-02 - MO Center= -7.7D-02, -1.0D+00, -7.7D-02, r^2= 8.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.052640D-02 + MO Center= -7.2D-02, -1.1D+00, -7.4D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.443014 1 Li s 73 -21.448330 5 Li s - 131 -21.440595 7 Li s 102 20.529190 6 Li s - 16 4.846191 1 Li py 104 4.743628 6 Li py - 98 -3.675500 6 Li s 10 -3.579239 1 Li s - 134 3.419241 7 Li pz 74 3.349191 5 Li px + 14 22.617824 1 Li s 73 -21.776234 5 Li s + 131 -21.764774 7 Li s 102 21.001430 6 Li s + 16 4.910607 1 Li py 104 4.838595 6 Li py + 98 -3.576095 6 Li s 10 -3.456410 1 Li s + 134 3.430085 7 Li pz 74 3.360648 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.746037D-02 - MO Center= 1.2D-03, 7.6D-01, 6.5D-03, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.694265D-02 + MO Center= 7.0D-03, 8.6D-01, 1.3D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.082565 1 Li s 73 -5.798900 5 Li s - 131 -5.790704 7 Li s 102 5.152575 6 Li s - 69 -4.282930 5 Li s 127 -4.283108 7 Li s - 130 1.767983 7 Li pz 70 1.734040 5 Li px - 72 -1.695926 5 Li pz 128 -1.675000 7 Li px + 14 5.476887 1 Li s 73 -5.282874 5 Li s + 131 -5.274139 7 Li s 102 4.714354 6 Li s + 69 -4.321533 5 Li s 127 -4.321762 7 Li s + 130 1.784716 7 Li pz 70 1.750578 5 Li px + 72 -1.714599 5 Li pz 128 -1.693358 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.228572D-02 - MO Center= 1.9D-02, -3.3D-01, 1.7D-02, r^2= 4.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.204928D-02 + MO Center= 1.6D-02, -3.1D-01, 1.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.262023 1 Li s 102 -41.764359 6 Li s - 10 11.579132 1 Li s 98 -11.389200 6 Li s - 15 5.706807 1 Li px 17 5.636784 1 Li pz - 103 5.598393 6 Li px 105 5.484446 6 Li pz - 104 -4.447277 6 Li py 16 4.113251 1 Li py + 14 41.471651 1 Li s 102 -41.093364 6 Li s + 10 11.543013 1 Li s 98 -11.362473 6 Li s + 15 5.549425 1 Li px 17 5.482006 1 Li pz + 103 5.451975 6 Li px 105 5.340488 6 Li pz + 104 -4.495091 6 Li py 16 4.149584 1 Li py - Vector 41 Occ=0.000000D+00 E=-8.605948D-03 - MO Center= -1.3D-02, -9.4D-01, -1.8D-02, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-8.211120D-03 + MO Center= -1.1D-02, -9.6D-01, -1.6D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.727204 6 Li s 73 -14.995699 5 Li s - 131 -14.986226 7 Li s 14 14.494721 1 Li s - 69 -4.023112 5 Li s 127 -4.024232 7 Li s - 98 3.111291 6 Li s 75 2.940375 5 Li py - 133 2.915895 7 Li py 100 2.470908 6 Li py + 102 15.458694 6 Li s 73 -14.841646 5 Li s + 131 -14.831800 7 Li s 14 14.457251 1 Li s + 69 -4.018589 5 Li s 127 -4.019736 7 Li s + 98 3.132452 6 Li s 75 2.920707 5 Li py + 133 2.896292 7 Li py 100 2.467258 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.209206D-03 - MO Center= -2.7D-02, -1.9D-01, -2.7D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-8.825590D-04 + MO Center= -2.4D-02, -2.2D-01, -2.5D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.843127 1 Li s 33 2.751537 2 H s - 53 2.748870 4 H s 98 -2.749324 6 Li s - 10 -2.527116 1 Li s 102 1.899269 6 Li s - 73 -1.632587 5 Li s 131 -1.624766 7 Li s - 15 1.366223 1 Li px 17 1.347730 1 Li pz + 14 3.009472 1 Li s 33 2.815375 2 H s + 53 2.812719 4 H s 98 -2.736299 6 Li s + 10 -2.532708 1 Li s 102 2.193830 6 Li s + 73 -1.846678 5 Li s 131 -1.838717 7 Li s + 15 1.386881 1 Li px 17 1.368247 1 Li pz - Vector 43 Occ=0.000000D+00 E= 5.163351D-03 - MO Center= 4.1D-02, -3.6D-01, 3.9D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.318676D-03 + MO Center= 4.0D-02, -3.7D-01, 3.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.138949 5 Li s 131 -1.140682 7 Li s - 17 0.894192 1 Li pz 15 -0.879312 1 Li px - 101 0.808117 6 Li pz 99 -0.799822 6 Li px - 128 0.765404 7 Li px 72 -0.759289 5 Li pz - 105 -0.755944 6 Li pz 103 0.742334 6 Li px + 73 1.141853 5 Li s 131 -1.141570 7 Li s + 17 0.898892 1 Li pz 15 -0.884386 1 Li px + 101 0.809194 6 Li pz 99 -0.800650 6 Li px + 128 0.763028 7 Li px 72 -0.756656 5 Li pz + 105 -0.759532 6 Li pz 103 0.746303 6 Li px - Vector 44 Occ=0.000000D+00 E= 7.750038D-03 - MO Center= -8.7D-02, 4.9D-01, -8.2D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 7.910013D-03 + MO Center= -8.8D-02, 4.7D-01, -8.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.074742 5 Li s 131 -18.057157 7 Li s - 33 -4.217196 2 H s 53 4.221006 4 H s - 134 3.251954 7 Li pz 74 -3.197390 5 Li px - 76 3.152670 5 Li pz 132 -3.107004 7 Li px - 69 -2.483149 5 Li s 127 2.483624 7 Li s + 73 18.130170 5 Li s 131 -18.113224 7 Li s + 33 -4.253487 2 H s 53 4.257391 4 H s + 134 3.253479 7 Li pz 74 -3.199058 5 Li px + 76 3.152820 5 Li pz 132 -3.107451 7 Li px + 69 -2.438976 5 Li s 127 2.438984 7 Li s - Vector 45 Occ=0.000000D+00 E= 8.436680D-03 - MO Center= -9.1D-02, 1.1D-01, -8.8D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 8.679199D-03 + MO Center= -9.0D-02, 1.4D-01, -8.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.843099 5 Li s 127 5.850173 7 Li s - 33 -3.475886 2 H s 53 -3.470030 4 H s - 14 -2.631085 1 Li s 71 -2.178189 5 Li py - 129 -2.170422 7 Li py 12 -1.334713 1 Li py - 10 -1.279936 1 Li s 102 -1.279322 6 Li s + 69 5.830882 5 Li s 127 5.837694 7 Li s + 33 -3.448787 2 H s 53 -3.443027 4 H s + 14 -2.404310 1 Li s 71 -2.175009 5 Li py + 129 -2.167164 7 Li py 12 -1.319118 1 Li py + 10 -1.271360 1 Li s 102 -1.196581 6 Li s - Vector 46 Occ=0.000000D+00 E= 1.022134D-02 - MO Center= 6.1D-02, -6.9D-01, 5.6D-02, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.046120D-02 + MO Center= 6.5D-02, -7.0D-01, 6.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.988213 6 Li s 14 -6.788800 1 Li s - 98 4.046019 6 Li s 10 -3.811323 1 Li s - 99 -2.244572 6 Li px 101 -2.204105 6 Li pz - 11 -2.023199 1 Li px 13 -1.996909 1 Li pz - 150 1.655905 8 H s 43 -1.403046 3 H s + 102 7.659634 6 Li s 14 -6.521486 1 Li s + 98 4.055762 6 Li s 10 -3.810595 1 Li s + 99 -2.241191 6 Li px 101 -2.200918 6 Li pz + 11 -2.021180 1 Li px 13 -1.995224 1 Li pz + 150 1.663633 8 H s 43 -1.402849 3 H s - Vector 47 Occ=0.000000D+00 E= 1.258017D-02 - MO Center= 2.5D-02, 5.8D-01, 2.8D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.278595D-02 + MO Center= 2.5D-02, 5.9D-01, 2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.783497 5 Li s 131 -12.789231 7 Li s - 75 -3.023636 5 Li py 133 3.013080 7 Li py - 33 -2.327176 2 H s 53 2.329814 4 H s - 17 2.039085 1 Li pz 15 -2.004052 1 Li px - 130 1.998981 7 Li pz 72 1.981468 5 Li pz + 73 12.521807 5 Li s 131 -12.528027 7 Li s + 75 -3.017415 5 Li py 133 3.007521 7 Li py + 33 -2.280630 2 H s 53 2.283269 4 H s + 17 2.025124 1 Li pz 15 -1.989992 1 Li px + 130 1.998907 7 Li pz 72 1.981952 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.583325D-02 - MO Center= -4.6D-03, 3.7D-01, -4.6D-03, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.611300D-02 + MO Center= -3.2D-03, 4.0D-01, -3.0D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.915257 1 Li s 102 14.958249 6 Li s - 73 -14.662554 5 Li s 131 -14.657353 7 Li s - 69 -5.556456 5 Li s 127 -5.552493 7 Li s - 43 3.978279 3 H s 150 3.559402 8 H s - 16 3.047394 1 Li py 104 3.042906 6 Li py + 14 15.968716 1 Li s 102 15.031508 6 Li s + 73 -14.730787 5 Li s 131 -14.724958 7 Li s + 69 -5.601189 5 Li s 127 -5.597110 7 Li s + 43 4.010152 3 H s 150 3.588815 8 H s + 16 3.053709 1 Li py 104 3.051907 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.326608D-02 - MO Center= -1.5D-02, -4.7D-01, -2.1D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.334975D-02 + MO Center= -1.5D-02, -4.6D-01, -2.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.970209 5 Li s 131 -18.969310 7 Li s - 69 -3.764909 5 Li s 127 3.755152 7 Li s - 33 3.572543 2 H s 53 -3.577340 4 H s - 134 2.925205 7 Li pz 74 -2.865883 5 Li px - 76 2.821363 5 Li pz 132 -2.788509 7 Li px + 73 19.177465 5 Li s 131 -19.175657 7 Li s + 69 -3.766888 5 Li s 127 3.757123 7 Li s + 33 3.548408 2 H s 53 -3.553455 4 H s + 134 2.958778 7 Li pz 74 -2.898875 5 Li px + 76 2.853805 5 Li pz 132 -2.820441 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.716615D-02 - MO Center= -3.0D-03, -2.1D-01, -2.7D-04, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.722863D-02 + MO Center= -3.0D-03, -2.2D-01, -2.6D-04, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -5.733859 5 Li s 127 -5.736000 7 Li s - 98 5.524042 6 Li s 10 5.465014 1 Li s - 33 -4.391111 2 H s 53 -4.386481 4 H s - 102 -4.295653 6 Li s 131 4.268829 7 Li s - 73 4.245770 5 Li s 14 -3.633546 1 Li s + 69 -5.682685 5 Li s 127 -5.685028 7 Li s + 98 5.499492 6 Li s 10 5.439839 1 Li s + 102 -4.424144 6 Li s 33 -4.389930 2 H s + 53 -4.385220 4 H s 131 4.399330 7 Li s + 73 4.375023 5 Li s 14 -3.766848 1 Li s - Vector 51 Occ=0.000000D+00 E= 3.432436D-02 - MO Center= -2.4D-02, -1.1D+00, -2.9D-02, r^2= 4.4D+01 + Vector 51 Occ=0.000000D+00 E= 3.440941D-02 + MO Center= -2.4D-02, -1.1D+00, -3.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.816632 1 Li s 102 -48.824239 6 Li s - 98 8.623280 6 Li s 10 -8.497527 1 Li s - 15 7.254260 1 Li px 17 7.155094 1 Li pz - 103 7.175076 6 Li px 105 7.043167 6 Li pz - 104 -3.529591 6 Li py 16 3.080002 1 Li py + 14 48.885515 1 Li s 102 -48.884683 6 Li s + 98 8.598809 6 Li s 10 -8.482572 1 Li s + 15 7.263950 1 Li px 17 7.164667 1 Li pz + 103 7.184478 6 Li px 105 7.052437 6 Li pz + 104 -3.533063 6 Li py 16 3.084654 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.955956D-02 - MO Center= 3.6D-01, -3.5D-01, 3.5D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.960725D-02 + MO Center= 3.8D-01, -1.9D-01, 3.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.176469 6 Li s 73 -10.970994 5 Li s - 131 -10.946634 7 Li s 98 -7.343733 6 Li s - 69 7.063680 5 Li s 127 7.056779 7 Li s - 150 -5.928989 8 H s 10 -4.644198 1 Li s - 14 3.489347 1 Li s 104 3.197432 6 Li py + 102 19.536823 6 Li s 73 -10.502694 5 Li s + 131 -10.476799 7 Li s 98 -7.154227 6 Li s + 69 6.653303 5 Li s 127 6.646295 7 Li s + 150 -6.110204 8 H s 10 -4.174641 1 Li s + 104 3.176768 6 Li py 72 2.345703 5 Li pz - Vector 53 Occ=0.000000D+00 E= 3.988415D-02 - MO Center= -3.9D-01, 2.7D-01, -3.8D-01, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 3.991836D-02 + MO Center= -4.0D-01, 1.0D-01, -3.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.847327 1 Li s 73 -7.974218 5 Li s - 131 -7.987657 7 Li s 43 -6.848354 3 H s - 10 -6.674667 1 Li s 69 5.819211 5 Li s - 127 5.820965 7 Li s 150 3.008912 8 H s - 98 -2.884455 6 Li s 16 2.663624 1 Li py + 14 19.230254 1 Li s 73 -8.766833 5 Li s + 131 -8.779043 7 Li s 10 -6.985026 1 Li s + 43 -6.737725 3 H s 69 6.278183 5 Li s + 127 6.279425 7 Li s 98 -3.366321 6 Li s + 16 2.781238 1 Li py 150 2.602116 8 H s - Vector 54 Occ=0.000000D+00 E= 4.552840D-02 + Vector 54 Occ=0.000000D+00 E= 4.559610D-02 MO Center= 4.8D-01, -2.4D-01, 4.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.270966 6 Li pz 103 2.236504 6 Li px - 101 2.055800 6 Li pz 99 -2.021643 6 Li px - 69 1.699023 5 Li s 127 -1.695282 7 Li s - 131 1.576707 7 Li s 73 -1.568718 5 Li s - 128 -1.508264 7 Li px 72 1.490601 5 Li pz + 105 -2.285919 6 Li pz 103 2.251327 6 Li px + 101 2.056002 6 Li pz 99 -2.021827 6 Li px + 69 1.692234 5 Li s 127 -1.688657 7 Li s + 131 1.607955 7 Li s 73 -1.599332 5 Li s + 128 -1.507888 7 Li px 72 1.490135 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.604072D-02 + Vector 55 Occ=0.000000D+00 E= 4.610396D-02 MO Center= -5.2D-01, -8.5D-01, -5.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.201585 5 Li s 127 -4.202337 7 Li s - 73 -3.592612 5 Li s 131 3.599012 7 Li s - 13 1.971916 1 Li pz 11 -1.936932 1 Li px - 71 -1.891489 5 Li py 129 1.881451 7 Li py - 17 -1.828212 1 Li pz 15 1.802034 1 Li px + 69 4.211297 5 Li s 127 -4.212005 7 Li s + 73 -3.686403 5 Li s 131 3.692631 7 Li s + 13 1.971919 1 Li pz 11 -1.936920 1 Li px + 71 -1.895306 5 Li py 129 1.885252 7 Li py + 17 -1.844030 1 Li pz 15 1.817693 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.173339D-02 + Vector 56 Occ=0.000000D+00 E= 5.184543D-02 MO Center= -3.7D-02, -9.8D-01, -4.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.274512 6 Li s 14 3.076955 1 Li s - 12 2.628534 1 Li py 100 -2.564724 6 Li py - 10 2.386809 1 Li s 98 -2.229188 6 Li s - 16 -2.145126 1 Li py 104 2.008258 6 Li py - 103 1.500376 6 Li px 105 1.487265 6 Li pz + 102 -3.360139 6 Li s 14 3.167565 1 Li s + 12 2.630713 1 Li py 100 -2.566721 6 Li py + 10 2.383893 1 Li s 98 -2.226846 6 Li s + 16 -2.160915 1 Li py 104 2.023599 6 Li py + 103 1.524331 6 Li px 105 1.510990 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.169643D-02 - MO Center= -7.3D-03, -1.5D-01, -7.5D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.180020D-02 + MO Center= -7.4D-03, -1.4D-01, -7.5D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.327443 5 Li s 131 -10.322527 7 Li s - 33 -3.699614 2 H s 53 3.690284 4 H s - 69 -3.471047 5 Li s 127 3.461269 7 Li s - 134 2.006472 7 Li pz 74 -1.971731 5 Li px - 76 1.931548 5 Li pz 132 -1.910322 7 Li px + 73 10.400144 5 Li s 131 -10.394866 7 Li s + 33 -3.703918 2 H s 53 3.694368 4 H s + 69 -3.473905 5 Li s 127 3.463992 7 Li s + 134 2.018508 7 Li pz 74 -1.983555 5 Li px + 76 1.943595 5 Li pz 132 -1.922195 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.512530D-02 - MO Center= 8.2D-03, 9.6D-02, 8.2D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.518504D-02 + MO Center= 8.1D-03, 9.9D-02, 8.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.616479 2 H s 53 5.624554 4 H s - 14 5.074876 1 Li s 102 4.932644 6 Li s - 73 -4.883164 5 Li s 131 -4.902039 7 Li s - 10 -4.561328 1 Li s 98 -4.366653 6 Li s - 104 1.210715 6 Li py 16 1.179683 1 Li py + 33 5.617336 2 H s 53 5.625601 4 H s + 14 5.091695 1 Li s 102 4.961431 6 Li s + 73 -4.905307 5 Li s 131 -4.924763 7 Li s + 10 -4.569430 1 Li s 98 -4.371903 6 Li s + 104 1.217363 6 Li py 16 1.184994 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.646238D-02 - MO Center= 1.4D-03, -5.6D-01, -1.3D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.653413D-02 + MO Center= 1.7D-03, -5.6D-01, -9.9D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.444748 1 Li s 102 -18.145109 6 Li s - 10 9.609364 1 Li s 98 -9.595348 6 Li s - 11 3.301030 1 Li px 99 3.293496 6 Li px - 13 3.256926 1 Li pz 101 3.236761 6 Li pz - 15 2.406621 1 Li px 17 2.380641 1 Li pz + 14 18.469311 1 Li s 102 -18.172176 6 Li s + 10 9.612883 1 Li s 98 -9.600194 6 Li s + 11 3.304796 1 Li px 99 3.297900 6 Li px + 13 3.260610 1 Li pz 101 3.241076 6 Li pz + 15 2.405610 1 Li px 17 2.379699 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.411079D-02 - MO Center= -2.0D-02, -5.6D-01, -2.1D-02, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.417553D-02 + MO Center= -2.0D-02, -5.7D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.501033 5 Li s 127 7.505738 7 Li s - 102 -6.063597 6 Li s 14 -5.763898 1 Li s - 73 5.582340 5 Li s 131 5.566373 7 Li s - 33 -3.630160 2 H s 53 -3.623728 4 H s - 43 -2.628889 3 H s 98 -2.528065 6 Li s + 69 7.505725 5 Li s 127 7.510478 7 Li s + 102 -6.082198 6 Li s 14 -5.773082 1 Li s + 73 5.595612 5 Li s 131 5.579346 7 Li s + 33 -3.630890 2 H s 53 -3.624404 4 H s + 43 -2.629252 3 H s 98 -2.528822 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.355702D-01 - MO Center= -7.9D-03, -4.2D-01, -9.7D-03, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.356067D-01 + MO Center= -7.8D-03, -4.2D-01, -9.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.700194 5 Li s 131 -1.698392 7 Li s - 14 1.660470 1 Li s 102 1.606382 6 Li s - 98 1.193976 6 Li s 10 1.147351 1 Li s - 6 -1.087173 1 Li s 94 -1.091100 6 Li s - 100 0.955869 6 Li py 12 0.915927 1 Li py + 73 -1.716736 5 Li s 131 -1.714976 7 Li s + 14 1.678971 1 Li s 102 1.621673 6 Li s + 98 1.192764 6 Li s 10 1.145814 1 Li s + 6 -1.087345 1 Li s 94 -1.091257 6 Li s + 100 0.956514 6 Li py 12 0.916504 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.393234D-01 + Vector 62 Occ=0.000000D+00 E= 1.393244D-01 MO Center= 9.0D-03, 3.5D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.828808 7 Li dxy 87 0.812875 5 Li dyz - 84 0.792235 5 Li dxy 145 -0.781158 7 Li dyz - 116 0.250682 6 Li dyz 88 0.247193 5 Li dzz - 113 -0.245982 6 Li dxy 141 -0.242896 7 Li dxx - 97 -0.232584 6 Li pz 95 0.229582 6 Li px + 142 -0.828765 7 Li dxy 87 0.812825 5 Li dyz + 84 0.792271 5 Li dxy 145 -0.781188 7 Li dyz + 116 0.250635 6 Li dyz 88 0.247223 5 Li dzz + 113 -0.245951 6 Li dxy 141 -0.242931 7 Li dxx + 97 -0.232566 6 Li pz 95 0.229575 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.538845D-01 + Vector 63 Occ=0.000000D+00 E= 1.538864D-01 MO Center= -2.5D-02, 2.4D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.531054 2 H s 53 -3.530747 4 H s - 73 -1.330080 5 Li s 131 1.328318 7 Li s - 69 1.139825 5 Li s 127 -1.143161 7 Li s - 85 -0.711428 5 Li dxz 143 0.706560 7 Li dxz - 87 0.591570 5 Li dyz 145 0.592997 7 Li dyz + 33 3.530940 2 H s 53 -3.530652 4 H s + 73 -1.332656 5 Li s 131 1.330906 7 Li s + 69 1.139960 5 Li s 127 -1.143297 7 Li s + 85 -0.711423 5 Li dxz 143 0.706558 7 Li dxz + 87 0.591622 5 Li dyz 145 0.592941 7 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.622852D-01 + Vector 64 Occ=0.000000D+00 E= 1.622879D-01 MO Center= -2.6D-02, -1.7D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 0.522921 5 Li dzz 141 -0.523263 7 Li dxx - 83 -0.487670 5 Li dxx 28 0.485217 1 Li dyz - 146 0.487179 7 Li dzz 25 -0.474151 1 Li dxy - 116 -0.456292 6 Li dyz 113 0.452154 6 Li dxy - 97 0.396667 6 Li pz 95 -0.391996 6 Li px + 88 0.522903 5 Li dzz 141 -0.523240 7 Li dxx + 28 0.485240 1 Li dyz 83 -0.487664 5 Li dxx + 146 0.487167 7 Li dzz 25 -0.474166 1 Li dxy + 116 -0.456294 6 Li dyz 113 0.452163 6 Li dxy + 97 0.396730 6 Li pz 95 -0.392068 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.632220D-01 + Vector 65 Occ=0.000000D+00 E= 1.632267D-01 MO Center= -2.8D-02, -3.7D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.541719 1 Li s 102 -2.478457 6 Li s - 150 -1.644912 8 H s 43 1.531380 3 H s - 149 -1.153330 8 H s 42 1.113396 3 H s - 27 -0.699340 1 Li dyy 115 0.665407 6 Li dyy - 84 0.547637 5 Li dxy 145 0.537509 7 Li dyz + 14 2.543712 1 Li s 102 -2.480052 6 Li s + 150 -1.644889 8 H s 43 1.531395 3 H s + 149 -1.153395 8 H s 42 1.113460 3 H s + 27 -0.699376 1 Li dyy 115 0.665451 6 Li dyy + 84 0.547612 5 Li dxy 145 0.537463 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.750267D-01 + Vector 66 Occ=0.000000D+00 E= 1.750297D-01 MO Center= 2.8D-02, -8.7D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.443412 2 H s 53 -1.441926 4 H s - 86 -0.605176 5 Li dyy 144 0.599095 7 Li dyy - 145 0.596842 7 Li dyz 84 -0.577192 5 Li dxy - 142 -0.509862 7 Li dxy 69 0.507096 5 Li s - 87 0.508099 5 Li dyz 127 -0.503858 7 Li s + 33 1.443333 2 H s 53 -1.441849 4 H s + 86 -0.605096 5 Li dyy 144 0.599013 7 Li dyy + 145 0.596899 7 Li dyz 84 -0.577245 5 Li dxy + 142 -0.509938 7 Li dxy 69 0.506631 5 Li s + 87 0.508182 5 Li dyz 127 -0.503379 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.904899D-01 + Vector 67 Occ=0.000000D+00 E= 1.904946D-01 MO Center= -1.4D-02, -3.3D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.501914 5 Li s 127 3.500714 7 Li s - 10 -2.119632 1 Li s 98 -2.057362 6 Li s - 43 -1.446931 3 H s 150 -1.203868 8 H s - 114 0.927079 6 Li dxz 26 0.905295 1 Li dxz - 12 -0.853554 1 Li py 100 -0.851299 6 Li py + 69 3.503131 5 Li s 127 3.501926 7 Li s + 10 -2.120253 1 Li s 98 -2.058024 6 Li s + 43 -1.447445 3 H s 150 -1.204463 8 H s + 114 0.927135 6 Li dxz 26 0.905362 1 Li dxz + 12 -0.853928 1 Li py 100 -0.851697 6 Li py - Vector 68 Occ=0.000000D+00 E= 2.135297D-01 + Vector 68 Occ=0.000000D+00 E= 2.135424D-01 MO Center= -2.0D-02, 4.7D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.494306 2 H s 53 -2.489920 4 H s - 127 2.122667 7 Li s 69 -2.107635 5 Li s - 73 -1.773439 5 Li s 131 1.766612 7 Li s - 85 1.365072 5 Li dxz 143 -1.370947 7 Li dxz - 72 -1.166605 5 Li pz 130 -1.164281 7 Li pz + 33 2.494132 2 H s 53 -2.489781 4 H s + 127 2.123554 7 Li s 69 -2.108533 5 Li s + 73 -1.769965 5 Li s 131 1.763134 7 Li s + 85 1.365129 5 Li dxz 143 -1.371005 7 Li dxz + 72 -1.167105 5 Li pz 130 -1.164763 7 Li pz - Vector 69 Occ=0.000000D+00 E= 2.169091D-01 - MO Center= -3.1D-02, -4.8D-01, -3.4D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.169136D-01 + MO Center= -3.1D-02, -4.8D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.965773 6 Li s 14 3.648488 1 Li s - 98 2.192504 6 Li s 95 -1.460929 6 Li px - 97 -1.435452 6 Li pz 7 -1.362642 1 Li px - 9 -1.342750 1 Li pz 142 0.981788 7 Li dxy - 87 0.971695 5 Li dyz 10 -0.964534 1 Li s + 102 -3.966942 6 Li s 14 3.650385 1 Li s + 98 2.188688 6 Li s 95 -1.460684 6 Li px + 97 -1.435215 6 Li pz 7 -1.363070 1 Li px + 9 -1.343174 1 Li pz 142 0.981866 7 Li dxy + 10 -0.968944 1 Li s 87 0.971768 5 Li dyz - Vector 70 Occ=0.000000D+00 E= 2.176458D-01 + Vector 70 Occ=0.000000D+00 E= 2.176576D-01 MO Center= 5.4D-02, -8.4D-01, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.206773 1 Li s 98 3.784448 6 Li s - 69 -3.114132 5 Li s 127 -3.105602 7 Li s - 32 -2.408142 2 H s 52 -2.406732 4 H s - 14 -1.925440 1 Li s 100 1.266155 6 Li py - 131 1.186858 7 Li s 12 1.177828 1 Li py + 10 4.207611 1 Li s 98 3.789051 6 Li s + 69 -3.114527 5 Li s 127 -3.106014 7 Li s + 32 -2.410380 2 H s 52 -2.408972 4 H s + 14 -1.926523 1 Li s 100 1.266845 6 Li py + 73 1.187889 5 Li s 131 1.193270 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.232541D-01 + Vector 71 Occ=0.000000D+00 E= 2.232591D-01 MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.886698 1 Li dxx 112 0.889150 6 Li dxx - 29 -0.881476 1 Li dzz 117 -0.883767 6 Li dzz - 28 0.355779 1 Li dyz 25 -0.341610 1 Li dxy - 88 -0.306766 5 Li dzz 113 0.306585 6 Li dxy - 146 -0.304242 7 Li dzz 116 -0.300822 6 Li dyz + 24 0.886685 1 Li dxx 112 0.889174 6 Li dxx + 29 -0.881450 1 Li dzz 117 -0.883779 6 Li dzz + 28 0.355762 1 Li dyz 25 -0.341598 1 Li dxy + 88 -0.306807 5 Li dzz 113 0.306590 6 Li dxy + 146 -0.304282 7 Li dzz 116 -0.300820 6 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.256278D-01 - MO Center= -5.2D-03, -5.7D-02, -5.3D-03, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.256361D-01 + MO Center= -5.3D-03, -5.7D-02, -5.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.890186 2 H s 53 3.892083 4 H s - 32 2.285431 2 H s 52 2.284797 4 H s - 69 -2.255529 5 Li s 127 -2.257299 7 Li s - 14 1.410073 1 Li s 98 -1.410552 6 Li s - 102 1.228189 6 Li s 10 -1.214436 1 Li s + 33 3.889401 2 H s 53 3.891303 4 H s + 32 2.283428 2 H s 52 2.282797 4 H s + 69 -2.258791 5 Li s 127 -2.260543 7 Li s + 14 1.409514 1 Li s 98 -1.406935 6 Li s + 102 1.227664 6 Li s 10 -1.211187 1 Li s - Vector 73 Occ=0.000000D+00 E= 2.410789D-01 + Vector 73 Occ=0.000000D+00 E= 2.410857D-01 MO Center= -5.4D-02, -3.2D-01, -5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.482557 6 Li s 10 2.450879 1 Li s - 14 2.068640 1 Li s 98 -2.017113 6 Li s - 149 1.432249 8 H s 42 -1.345850 3 H s - 11 0.986579 1 Li px 13 0.973647 1 Li pz - 43 -0.911974 3 H s 99 0.904008 6 Li px + 102 -2.482456 6 Li s 10 2.451259 1 Li s + 14 2.067762 1 Li s 98 -2.017864 6 Li s + 149 1.432398 8 H s 42 -1.346084 3 H s + 11 0.986932 1 Li px 13 0.973997 1 Li pz + 43 -0.911924 3 H s 99 0.904446 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.707573D-01 - MO Center= 8.3D-04, 2.0D-01, 1.2D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.707714D-01 + MO Center= 8.4D-04, 2.0D-01, 1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.304782 2 H s 53 2.300854 4 H s - 69 -1.472152 5 Li s 127 -1.476268 7 Li s - 42 1.461157 3 H s 149 1.237948 8 H s - 85 1.148710 5 Li dxz 143 1.144652 7 Li dxz - 65 -0.911362 5 Li s 123 -0.913356 7 Li s + 33 2.304631 2 H s 53 2.300711 4 H s + 69 -1.472919 5 Li s 127 -1.477031 7 Li s + 42 1.461063 3 H s 149 1.237945 8 H s + 85 1.148775 5 Li dxz 143 1.144710 7 Li dxz + 65 -0.910459 5 Li s 123 -0.912450 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.863024D-01 + Vector 75 Occ=0.000000D+00 E= 2.863211D-01 MO Center= 9.2D-03, 1.6D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.457170 1 Li s 73 -3.363069 5 Li s - 131 -3.364208 7 Li s 32 -3.093803 2 H s - 52 -3.094611 4 H s 102 2.907413 6 Li s - 67 -1.874710 5 Li py 125 -1.866614 7 Li py - 65 1.855836 5 Li s 123 1.857923 7 Li s + 14 3.466831 1 Li s 73 -3.372612 5 Li s + 131 -3.373689 7 Li s 32 -3.093949 2 H s + 52 -3.094760 4 H s 102 2.916742 6 Li s + 67 -1.874552 5 Li py 125 -1.866461 7 Li py + 65 1.855252 5 Li s 123 1.857334 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.897648D-01 + Vector 76 Occ=0.000000D+00 E= 2.897719D-01 MO Center= -8.6D-03, -7.1D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.165146 5 Li s 131 -4.162558 7 Li s - 69 -3.663464 5 Li s 127 3.660136 7 Li s - 32 -2.428855 2 H s 52 2.428099 4 H s - 65 -1.896168 5 Li s 123 1.896308 7 Li s - 67 1.786912 5 Li py 125 -1.778863 7 Li py + 73 4.171194 5 Li s 131 -4.168642 7 Li s + 69 -3.663913 5 Li s 127 3.660580 7 Li s + 32 -2.428479 2 H s 52 2.427738 4 H s + 65 -1.895369 5 Li s 123 1.895507 7 Li s + 67 1.786681 5 Li py 125 -1.778621 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.110985D-01 - MO Center= -7.2D-03, -3.7D-02, -5.5D-04, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.111117D-01 + MO Center= -7.2D-03, -3.8D-02, -5.9D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.865621 2 H s 52 -4.868424 4 H s - 73 -4.532149 5 Li s 131 4.548596 7 Li s - 65 2.430249 5 Li s 123 -2.437318 7 Li s - 67 -2.018959 5 Li py 125 2.019891 7 Li py - 33 1.293999 2 H s 53 -1.291818 4 H s + 32 4.866621 2 H s 52 -4.869421 4 H s + 73 -4.531579 5 Li s 131 4.548100 7 Li s + 65 2.429764 5 Li s 123 -2.436847 7 Li s + 67 -2.019019 5 Li py 125 2.019954 7 Li py + 33 1.294025 2 H s 53 -1.291867 4 H s - Vector 78 Occ=0.000000D+00 E= 3.128929D-01 - MO Center= -4.4D-03, -3.1D-01, -4.9D-03, r^2= 1.0D+01 + Vector 78 Occ=0.000000D+00 E= 3.128978D-01 + MO Center= -4.5D-03, -3.1D-01, -4.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.168794 6 Li s 10 6.040159 1 Li s - 14 -5.286039 1 Li s 102 5.008196 6 Li s - 7 1.746467 1 Li px 9 1.725618 1 Li pz - 95 1.699234 6 Li px 94 -1.683353 6 Li s - 97 1.669455 6 Li pz 6 1.654419 1 Li s + 98 -6.168631 6 Li s 10 6.040208 1 Li s + 14 -5.287006 1 Li s 102 5.010225 6 Li s + 7 1.746309 1 Li px 9 1.725439 1 Li pz + 95 1.699234 6 Li px 94 -1.683288 6 Li s + 97 1.669431 6 Li pz 6 1.654506 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.186195D-01 + Vector 79 Occ=0.000000D+00 E= 3.186244D-01 MO Center= -2.4D-02, -6.5D-01, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.146600 6 Li dyz 28 -1.123790 1 Li dyz - 113 -1.122477 6 Li dxy 25 1.110184 1 Li dxy - 87 -0.850921 5 Li dyz 142 0.852115 7 Li dxy - 84 -0.831914 5 Li dxy 145 0.818033 7 Li dyz - 13 -0.605747 1 Li pz 101 0.599041 6 Li pz + 116 1.146730 6 Li dyz 28 -1.123726 1 Li dyz + 113 -1.122597 6 Li dxy 25 1.110184 1 Li dxy + 87 -0.850949 5 Li dyz 142 0.852262 7 Li dxy + 84 -0.831968 5 Li dxy 145 0.817956 7 Li dyz + 13 -0.605837 1 Li pz 101 0.599221 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.198852D-01 - MO Center= 1.3D-02, 1.0D+00, 5.0D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.199075D-01 + MO Center= 1.3D-02, 1.0D+00, 5.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.920061 6 Li s 73 2.759092 5 Li s - 131 2.723262 7 Li s 14 -2.149285 1 Li s - 149 1.611727 8 H s 42 1.564545 3 H s - 43 -1.472633 3 H s 150 -1.392277 8 H s - 10 -1.076418 1 Li s 65 -0.985497 5 Li s + 102 -2.924340 6 Li s 73 2.766051 5 Li s + 131 2.730245 7 Li s 14 -2.158421 1 Li s + 149 1.612072 8 H s 42 1.565002 3 H s + 43 -1.473905 3 H s 150 -1.393497 8 H s + 10 -1.075477 1 Li s 65 -0.986719 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.328989D-01 - MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.329198D-01 + MO Center= -1.7D-02, -8.5D-01, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.974607 1 Li s 102 -20.909963 6 Li s - 7 -3.139630 1 Li px 95 -3.128182 6 Li px - 9 -3.089514 1 Li pz 97 -3.077337 6 Li pz - 15 3.021846 1 Li px 17 2.980960 1 Li pz - 103 2.980225 6 Li px 105 2.923392 6 Li pz + 14 20.983484 1 Li s 102 -20.919172 6 Li s + 7 -3.139626 1 Li px 95 -3.128150 6 Li px + 9 -3.089502 1 Li pz 97 -3.077300 6 Li pz + 15 3.022934 1 Li px 17 2.982030 1 Li pz + 103 2.981316 6 Li px 105 2.924459 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.432569D-01 - MO Center= -2.3D-03, 7.2D-01, 8.6D-03, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.432651D-01 + MO Center= -2.4D-03, 7.2D-01, 8.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.702295 5 Li s 131 -5.697606 7 Li s - 32 2.431591 2 H s 52 -2.430384 4 H s - 65 -1.911407 5 Li s 123 1.914726 7 Li s - 86 1.749642 5 Li dyy 144 -1.753321 7 Li dyy - 69 -1.438966 5 Li s 127 1.441143 7 Li s + 73 5.707690 5 Li s 131 -5.702978 7 Li s + 32 2.429784 2 H s 52 -2.428597 4 H s + 65 -1.912533 5 Li s 123 1.915899 7 Li s + 86 1.749550 5 Li dyy 144 -1.753254 7 Li dyy + 69 -1.440047 5 Li s 127 1.442272 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.475497D-01 - MO Center= 9.4D-03, 1.1D+00, 1.2D-02, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.475715D-01 + MO Center= 9.5D-03, 1.1D+00, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.375168 5 Li s 127 3.370339 7 Li s - 14 -2.903079 1 Li s 43 -2.332062 3 H s - 102 -2.254126 6 Li s 131 2.233704 7 Li s - 65 2.218237 5 Li s 73 2.223728 5 Li s - 123 2.214864 7 Li s 150 -2.208220 8 H s + 69 3.377491 5 Li s 127 3.372628 7 Li s + 14 -2.905862 1 Li s 43 -2.333389 3 H s + 102 -2.259541 6 Li s 131 2.237668 7 Li s + 65 2.218271 5 Li s 73 2.227522 5 Li s + 123 2.214869 7 Li s 150 -2.209508 8 H s - Vector 84 Occ=0.000000D+00 E= 3.687792D-01 - MO Center= -2.9D-02, -1.2D+00, -3.5D-02, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.687962D-01 + MO Center= -3.0D-02, -1.2D+00, -3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.727491 1 Li s 102 -9.637529 6 Li s - 104 -1.236336 6 Li py 16 1.191174 1 Li py - 15 1.060515 1 Li px 17 1.050005 1 Li pz - 103 1.018831 6 Li px 105 0.996126 6 Li pz - 99 0.945874 6 Li px 11 0.934934 1 Li px + 14 9.738404 1 Li s 102 -9.642028 6 Li s + 104 -1.237447 6 Li py 16 1.193632 1 Li py + 15 1.061156 1 Li px 17 1.050649 1 Li pz + 103 1.018698 6 Li px 105 0.995991 6 Li pz + 99 0.946435 6 Li px 11 0.935419 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.695244D-01 - MO Center= -8.2D-03, -9.3D-01, -1.2D-02, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.695429D-01 + MO Center= -7.1D-03, -9.3D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.376092 6 Li s 14 5.997373 1 Li s - 73 -5.882911 5 Li s 131 -5.877916 7 Li s - 10 -3.393560 1 Li s 98 -3.342035 6 Li s - 69 3.238534 5 Li s 127 3.237385 7 Li s - 6 -2.677849 1 Li s 94 -2.639073 6 Li s + 102 6.389530 6 Li s 14 5.998542 1 Li s + 73 -5.890093 5 Li s 131 -5.885026 7 Li s + 10 -3.393948 1 Li s 98 -3.342068 6 Li s + 69 3.237989 5 Li s 127 3.236835 7 Li s + 6 -2.677738 1 Li s 94 -2.639881 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.794793D-01 - MO Center= 2.1D-03, 2.4D-02, 3.1D-04, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.794966D-01 + MO Center= 2.1D-03, 2.5D-02, 2.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.377270 5 Li s 131 -5.382181 7 Li s - 32 1.276181 2 H s 52 -1.279034 4 H s - 75 -1.048083 5 Li py 133 1.040976 7 Li py - 65 -0.990672 5 Li s 123 0.989323 7 Li s - 69 -0.940597 5 Li s 127 0.935808 7 Li s + 73 5.383028 5 Li s 131 -5.388016 7 Li s + 32 1.275859 2 H s 52 -1.278702 4 H s + 75 -1.049842 5 Li py 133 1.042740 7 Li py + 65 -0.990427 5 Li s 123 0.989100 7 Li s + 69 -0.940672 5 Li s 127 0.935938 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.862285D-01 - MO Center= 4.9D-03, 8.0D-01, -1.1D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.862369D-01 + MO Center= 4.8D-03, 8.0D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.960338 7 Li px 66 0.952243 5 Li px - 68 0.952993 5 Li pz 126 -0.928050 7 Li pz - 120 0.645478 7 Li px 62 -0.636165 5 Li px - 64 -0.638254 5 Li pz 70 -0.632083 5 Li px - 72 -0.632812 5 Li pz 128 0.633424 7 Li px + 124 -0.960418 7 Li px 66 0.952271 5 Li px + 68 0.952976 5 Li pz 126 -0.928163 7 Li pz + 120 0.645480 7 Li px 62 -0.636170 5 Li px + 64 -0.638203 5 Li pz 70 -0.632203 5 Li px + 72 -0.632913 5 Li pz 128 0.633582 7 Li px - Vector 88 Occ=0.000000D+00 E= 3.865476D-01 - MO Center= -1.2D-02, -1.1D+00, 3.7D-03, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.865638D-01 + MO Center= -1.2D-02, -1.1D+00, 3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.375707 6 Li s 14 3.281990 1 Li s - 98 -2.809392 6 Li s 10 2.448002 1 Li s - 94 -2.426845 6 Li s 6 2.316999 1 Li s - 112 1.728927 6 Li dxx 117 1.728088 6 Li dzz - 24 -1.645980 1 Li dxx 29 -1.642945 1 Li dzz + 102 -3.382164 6 Li s 14 3.287594 1 Li s + 98 -2.810269 6 Li s 10 2.449308 1 Li s + 94 -2.426086 6 Li s 6 2.316507 1 Li s + 112 1.728667 6 Li dxx 117 1.727834 6 Li dzz + 24 -1.645854 1 Li dxx 29 -1.642829 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.918234D-01 + Vector 89 Occ=0.000000D+00 E= 3.918356D-01 MO Center= -2.1D-02, 1.7D-02, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.472146 5 Li s 127 4.471545 7 Li s - 10 -2.672967 1 Li s 98 -2.265569 6 Li s - 43 -1.940370 3 H s 65 1.887013 5 Li s - 123 1.888144 7 Li s 32 1.860196 2 H s - 52 1.863007 4 H s 150 -1.733819 8 H s + 69 4.472409 5 Li s 127 4.471792 7 Li s + 10 -2.672955 1 Li s 98 -2.265538 6 Li s + 43 -1.939996 3 H s 65 1.887009 5 Li s + 123 1.888129 7 Li s 32 1.860169 2 H s + 52 1.862980 4 H s 150 -1.733590 8 H s - Vector 90 Occ=0.000000D+00 E= 4.055094D-01 + Vector 90 Occ=0.000000D+00 E= 4.055194D-01 MO Center= -2.0D-02, -8.0D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.951955 2 H s 52 -2.950708 4 H s - 73 1.942274 5 Li s 131 -1.945768 7 Li s - 9 -1.840006 1 Li pz 97 -1.835674 6 Li pz - 7 1.808892 1 Li px 95 1.803161 6 Li px - 33 -1.346490 2 H s 53 1.346068 4 H s + 32 2.951951 2 H s 52 -2.950710 4 H s + 73 1.944025 5 Li s 131 -1.947506 7 Li s + 9 -1.840152 1 Li pz 97 -1.835796 6 Li pz + 7 1.809029 1 Li px 95 1.803265 6 Li px + 33 -1.346840 2 H s 53 1.346413 4 H s - Vector 91 Occ=0.000000D+00 E= 4.201392D-01 + Vector 91 Occ=0.000000D+00 E= 4.201545D-01 MO Center= 5.8D-02, -9.8D-01, 5.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.572565 6 Li s 73 -2.239597 5 Li s - 131 -2.235036 7 Li s 14 1.931340 1 Li s - 69 1.481747 5 Li s 127 1.481326 7 Li s - 96 -1.175983 6 Li py 98 -1.023042 6 Li s - 10 -0.997341 1 Li s 8 -0.972557 1 Li py + 102 2.577682 6 Li s 73 -2.244140 5 Li s + 131 -2.239546 7 Li s 14 1.935442 1 Li s + 69 1.480413 5 Li s 127 1.479990 7 Li s + 96 -1.176374 6 Li py 98 -1.022577 6 Li s + 10 -0.996680 1 Li s 8 -0.972991 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.320795D-01 + Vector 92 Occ=0.000000D+00 E= 4.320865D-01 MO Center= -1.1D-01, -4.4D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.129513 1 Li s 102 -2.958144 6 Li s - 26 2.235015 1 Li dxz 114 -2.222161 6 Li dxz - 95 1.845469 6 Li px 7 1.821336 1 Li px - 97 1.822410 6 Li pz 9 1.784915 1 Li pz - 8 -1.760930 1 Li py 149 1.467452 8 H s + 14 3.132563 1 Li s 102 -2.960969 6 Li s + 26 2.234935 1 Li dxz 114 -2.222127 6 Li dxz + 95 1.845610 6 Li px 7 1.821485 1 Li px + 97 1.822549 6 Li pz 9 1.785070 1 Li pz + 8 -1.760922 1 Li py 149 1.467464 8 H s - Vector 93 Occ=0.000000D+00 E= 4.560756D-01 + Vector 93 Occ=0.000000D+00 E= 4.560793D-01 MO Center= -9.5D-03, -9.3D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.675166 2 H s 53 4.681781 4 H s - 32 -3.876710 2 H s 52 -3.881473 4 H s - 69 -2.032178 5 Li s 127 -2.032270 7 Li s - 14 2.016184 1 Li s 102 1.758087 6 Li s - 73 -1.710488 5 Li s 131 -1.712523 7 Li s + 33 4.675566 2 H s 53 4.682196 4 H s + 32 -3.877006 2 H s 52 -3.881787 4 H s + 69 -2.032271 5 Li s 127 -2.032362 7 Li s + 14 2.016704 1 Li s 102 1.759201 6 Li s + 73 -1.711232 5 Li s 131 -1.713253 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.585318D-01 + Vector 94 Occ=0.000000D+00 E= 4.585344D-01 MO Center= 2.3D-02, -1.1D+00, 1.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.875824 6 Li pz 95 -1.843513 6 Li px - 9 -1.822796 1 Li pz 7 1.796078 1 Li px - 116 1.056261 6 Li dyz 113 -1.031747 6 Li dxy - 124 -0.931973 7 Li px 28 -0.916422 1 Li dyz - 68 0.915717 5 Li pz 25 0.910382 1 Li dxy + 97 1.875733 6 Li pz 95 -1.843390 6 Li px + 9 -1.823047 1 Li pz 7 1.796305 1 Li px + 116 1.055977 6 Li dyz 113 -1.031455 6 Li dxy + 124 -0.931702 7 Li px 28 -0.916702 1 Li dyz + 68 0.915451 5 Li pz 25 0.910651 1 Li dxy - Vector 95 Occ=0.000000D+00 E= 4.603878D-01 + Vector 95 Occ=0.000000D+00 E= 4.603898D-01 MO Center= -6.6D-02, -1.0D+00, -6.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.270864 2 H s 52 -3.262942 4 H s - 33 -3.090578 2 H s 53 3.081006 4 H s - 73 2.017192 5 Li s 131 -2.013658 7 Li s - 67 -1.599729 5 Li py 125 1.588157 7 Li py - 127 1.531299 7 Li s 69 -1.522616 5 Li s + 32 3.271018 2 H s 52 -3.263082 4 H s + 33 -3.091087 2 H s 53 3.081506 4 H s + 73 2.021630 5 Li s 131 -2.018115 7 Li s + 67 -1.599881 5 Li py 125 1.588310 7 Li py + 127 1.531670 7 Li s 69 -1.522985 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.817215D-01 + Vector 96 Occ=0.000000D+00 E= 4.817299D-01 MO Center= -1.6D-01, 1.0D+00, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.868862 6 Li s 43 2.971135 3 H s - 42 -2.916104 3 H s 14 -2.758561 1 Li s - 32 1.622795 2 H s 52 1.620408 4 H s - 65 1.606872 5 Li s 123 1.607224 7 Li s - 149 1.569996 8 H s 150 -1.436868 8 H s + 102 3.904637 6 Li s 43 2.989213 3 H s + 42 -2.934471 3 H s 14 -2.792146 1 Li s + 32 1.616247 2 H s 52 1.613870 4 H s + 65 1.601034 5 Li s 123 1.601365 7 Li s + 149 1.592495 8 H s 150 -1.459071 8 H s - Vector 97 Occ=0.000000D+00 E= 4.828421D-01 + Vector 97 Occ=0.000000D+00 E= 4.828419D-01 MO Center= 2.3D-01, 1.5D+00, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.907978 1 Li s 102 -5.603096 6 Li s - 149 -3.937218 8 H s 150 3.882736 8 H s - 42 3.211555 3 H s 43 -3.158518 3 H s - 96 1.357921 6 Li py 7 -1.254442 1 Li px - 9 -1.235817 1 Li pz 24 -1.224608 1 Li dxx + 14 5.896296 1 Li s 102 -5.583282 6 Li s + 149 -3.928199 8 H s 150 3.874559 8 H s + 42 3.194812 3 H s 43 -3.141496 3 H s + 96 1.357948 6 Li py 7 -1.251840 1 Li px + 9 -1.233214 1 Li pz 24 -1.223601 1 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.340640D-01 + Vector 98 Occ=0.000000D+00 E= 5.340753D-01 MO Center= 5.3D-03, -1.3D-01, 4.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.435749 1 Li s 102 -7.429864 6 Li s - 7 -3.487117 1 Li px 95 -3.489095 6 Li px - 9 -3.436921 1 Li pz 97 -3.423374 6 Li pz - 112 2.812496 6 Li dxx 24 -2.793497 1 Li dxx - 29 -2.761053 1 Li dzz 117 2.773528 6 Li dzz + 14 7.438552 1 Li s 102 -7.432863 6 Li s + 7 -3.487408 1 Li px 95 -3.489374 6 Li px + 9 -3.437200 1 Li pz 97 -3.423642 6 Li pz + 112 2.812472 6 Li dxx 24 -2.793483 1 Li dxx + 29 -2.761035 1 Li dzz 117 2.773502 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.791136D-01 + MO Center= 3.8D-04, 4.7D-01, 2.1D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.638846 5 Li s 131 -3.637680 7 Li s + 65 2.461198 5 Li s 123 -2.458881 7 Li s + 67 1.867977 5 Li py 86 -1.875936 5 Li dyy + 144 1.861477 7 Li dyy 125 -1.851440 7 Li py + 33 -1.679314 2 H s 53 1.679775 4 H s + + Vector 100 Occ=0.000000D+00 E= 6.848600D-01 + MO Center= -2.1D-01, 3.5D-03, 2.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.014807 1 Li s 94 3.015628 6 Li s + 73 -2.843040 5 Li s 32 -2.395744 2 H s + 14 2.214278 1 Li s 102 2.116209 6 Li s + 33 2.080818 2 H s 24 -1.883103 1 Li dxx + 117 -1.849810 6 Li dzz 115 -1.602038 6 Li dyy + + Vector 101 Occ=0.000000D+00 E= 6.849251D-01 + MO Center= 2.1D-01, 2.6D-01, -2.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.728686 4 H s 131 2.619356 7 Li s + 6 -2.392493 1 Li s 94 -2.393750 6 Li s + 53 -1.992045 4 H s 14 -1.755543 1 Li s + 32 -1.751353 2 H s 102 -1.680534 6 Li s + 29 1.652056 1 Li dzz 112 1.625129 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.500481D-01 + MO Center= 2.8D-02, 8.7D-01, 6.7D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.791997 1 Li s 73 -2.580200 5 Li s + 126 -2.544037 7 Li pz 131 -2.546498 7 Li s + 66 -2.519515 5 Li px 68 2.491771 5 Li pz + 124 2.435292 7 Li px 42 -2.379806 3 H s + 102 2.250266 6 Li s 149 -2.215380 8 H s + + Vector 103 Occ=0.000000D+00 E= 7.528597D-01 + MO Center= -2.6D-02, -3.7D-01, -2.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.138165 7 Li s 65 2.068906 5 Li s + 52 1.560421 4 H s 32 -1.520029 2 H s + 141 1.094812 7 Li dxx 146 1.089571 7 Li dzz + 88 -1.036430 5 Li dzz 83 -1.009341 5 Li dxx + 131 -0.997698 7 Li s 73 0.913355 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.770200D-01 + MO Center= -4.3D-02, -1.1D+00, 1.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.903446 1 Li pz 29 -0.904425 1 Li dzz + 24 0.895272 1 Li dxx 95 -0.887845 6 Li px + 112 0.890191 6 Li dxx 117 -0.882174 6 Li dzz + 97 0.872971 6 Li pz 7 0.857841 1 Li px + 37 -0.656628 2 H px 39 -0.641914 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.800080D-01 + MO Center= 1.8D-02, -7.6D-01, -3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.867605 1 Li s 102 -2.430955 6 Li s + 94 2.188079 6 Li s 6 -1.943776 1 Li s + 98 -1.424361 6 Li s 10 1.235285 1 Li s + 150 1.104437 8 H s 7 -1.089311 1 Li px + 9 -1.046439 1 Li pz 43 -1.044293 3 H s + + Vector 106 Occ=0.000000D+00 E= 8.116298D-01 + MO Center= 2.7D-02, 1.1D+00, 3.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.424550 1 Li s 94 1.376052 6 Li s + 14 1.356123 1 Li s 73 -1.159153 5 Li s + 131 -1.155302 7 Li s 8 -1.085169 1 Li py + 27 -1.087686 1 Li dyy 115 -1.029270 6 Li dyy + 102 1.019891 6 Li s 126 -1.000602 7 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.661276D-01 + MO Center= 1.1D-02, 1.7D+00, 2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.876316 3 H pz 47 0.862741 3 H px + 156 0.821533 8 H pz 154 -0.808548 8 H px + 32 -0.583375 2 H s 52 0.582068 4 H s + 66 0.448812 5 Li px 126 -0.447771 7 Li pz + 88 0.418626 5 Li dzz 141 -0.419511 7 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.743916D-01 + MO Center= 3.5D-01, -3.1D-01, -3.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.062016 5 Li s 73 -1.292926 5 Li s + 123 1.242089 7 Li s 67 -1.187363 5 Li py + 52 -1.116021 4 H s 14 0.997427 1 Li s + 102 0.940714 6 Li s 68 0.849012 5 Li pz + 66 -0.827608 5 Li px 84 0.748534 5 Li dxy + + Vector 109 Occ=0.000000D+00 E= 8.747236D-01 + MO Center= -3.2D-01, -1.9D-01, 4.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.056687 2 H s 52 -2.906563 4 H s + 123 -1.910288 7 Li s 125 1.389081 7 Li py + 131 1.348826 7 Li s 124 -1.071959 7 Li px + 126 1.000501 7 Li pz 65 0.958931 5 Li s + 38 0.916948 2 H py 67 -0.908131 5 Li py + + Vector 110 Occ=0.000000D+00 E= 9.204766D-01 + MO Center= 2.5D-02, 9.0D-01, 2.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.333572 6 Li s 14 6.091762 1 Li s + 7 -1.896169 1 Li px 95 -1.902724 6 Li px + 9 -1.870621 1 Li pz 97 -1.867066 6 Li pz + 42 1.233520 3 H s 26 -1.135245 1 Li dxz + 114 1.075285 6 Li dxz 149 -1.062700 8 H s + + Vector 111 Occ=0.000000D+00 E= 9.578970D-01 + MO Center= 1.8D-02, -2.3D-01, 1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.193845 2 H s 52 3.192803 4 H s + 65 -1.508825 5 Li s 123 -1.510781 7 Li s + 149 1.278229 8 H s 42 1.229719 3 H s + 14 -0.734424 1 Li s 143 0.717488 7 Li dxz + 85 0.713720 5 Li dxz 95 0.698654 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.114214D+00 + MO Center= 7.5D-04, 3.4D-01, -6.3D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.886696 5 Li dxy 136 -0.881683 7 Li dxy + 81 0.870302 5 Li dyz 139 -0.868844 7 Li dyz + 84 -0.656648 5 Li dxy 142 0.657920 7 Li dxy + 87 -0.650363 5 Li dyz 145 0.641827 7 Li dyz + 97 0.438858 6 Li pz 9 -0.434316 1 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.117036D+00 + MO Center= 5.7D-03, 8.5D-01, 1.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.822571 3 H s 148 -1.804402 8 H s + 94 -1.385235 6 Li s 6 1.294657 1 Li s + 14 1.181829 1 Li s 102 -1.063871 6 Li s + 154 0.897512 8 H px 47 0.888237 3 H px + 156 0.884452 8 H pz 49 0.874516 3 H pz + + Vector 114 Occ=0.000000D+00 E= 1.126527D+00 + MO Center= -1.0D-02, -1.5D-01, -1.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.612633 1 Li s 98 -2.572330 6 Li s + 6 1.108846 1 Li s 94 -1.098073 6 Li s + 14 1.037378 1 Li s 102 -1.032243 6 Li s + 11 0.680017 1 Li px 13 0.672007 1 Li pz + 99 0.667562 6 Li px 101 0.655543 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.129779D+00 + MO Center= -7.4D-02, 7.3D-01, -7.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.844018 2 H s 53 -0.841899 4 H s + 137 -0.672559 7 Li dxz 79 0.653814 5 Li dxz + 77 0.591119 5 Li dxx 140 -0.579127 7 Li dzz + 81 -0.553137 5 Li dyz 136 0.553659 7 Li dxy + 9 -0.461476 1 Li pz 7 0.454403 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.130745D+00 + MO Center= 8.1D-02, 6.9D-01, 8.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.701211 7 Li dxx 82 0.691856 5 Li dzz + 33 0.527419 2 H s 53 -0.527899 4 H s + 116 -0.427938 6 Li dyz 79 0.422190 5 Li dxz + 113 0.420593 6 Li dxy 140 0.415443 7 Li dzz + 77 -0.410133 5 Li dxx 141 0.404245 7 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.152703D+00 + MO Center= -1.8D-02, -4.9D-01, -3.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.977030 5 Li s 123 -1.962053 7 Li s + 69 1.817909 5 Li s 73 -1.789207 5 Li s + 127 -1.780958 7 Li s 131 1.779975 7 Li s + 33 0.939966 2 H s 53 -0.943722 4 H s + 22 -0.756015 1 Li dyz 19 0.749630 1 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.156942D+00 + MO Center= -2.3D-02, -7.9D-01, -1.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.147277 1 Li s 98 2.157851 6 Li s + 127 -2.140415 7 Li s 69 -2.120291 5 Li s + 6 1.442944 1 Li s 94 1.438836 6 Li s + 131 1.444993 7 Li s 73 1.424958 5 Li s + 14 -1.416257 1 Li s 102 -1.404002 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.159697D+00 + MO Center= -2.9D-02, 5.3D-01, -2.1D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.872702 7 Li s 69 1.861743 5 Li s + 33 -1.435540 2 H s 53 -1.428129 4 H s + 14 -1.110657 1 Li s 43 -1.111440 3 H s + 150 -1.058659 8 H s 79 1.048936 5 Li dxz + 137 1.051128 7 Li dxz 102 -1.027313 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.172108D+00 + MO Center= -1.1D-02, -8.7D-01, -1.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.865292 1 Li s 94 -3.854728 6 Li s + 27 -1.575664 1 Li dyy 115 1.570836 6 Li dyy + 98 -1.443185 6 Li s 10 1.430392 1 Li s + 114 -1.163354 6 Li dxz 26 1.154308 1 Li dxz + 29 -0.925945 1 Li dzz 117 0.926937 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.175000D+00 + MO Center= 1.9D-03, -1.2D+00, -4.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.874936 1 Li dyz 110 0.867365 6 Li dyz + 19 0.859300 1 Li dxy 107 -0.858484 6 Li dxy + 116 -0.793826 6 Li dyz 28 0.782862 1 Li dyz + 113 0.782747 6 Li dxy 25 -0.773284 1 Li dxy + 9 0.454259 1 Li pz 7 -0.447425 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.199871D+00 + MO Center= -4.6D-01, -6.7D-01, -4.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.668958 2 H s 53 1.621011 4 H s + 6 1.381169 1 Li s 102 1.329390 6 Li s + 98 -1.233036 6 Li s 123 -1.118035 7 Li s + 65 -1.097494 5 Li s 21 -0.896970 1 Li dyy + 32 -0.726716 2 H s 52 -0.720559 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.200651D+00 + MO Center= 3.2D-01, -9.2D-01, 3.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.045069 6 Li s 6 -1.734531 1 Li s + 10 -1.247094 1 Li s 14 1.150759 1 Li s + 108 -1.035755 6 Li dxz 114 0.867567 6 Li dxz + 33 0.811565 2 H s 20 0.798888 1 Li dxz + 109 -0.780543 6 Li dyy 53 0.769737 4 H s + + Vector 124 Occ=0.000000D+00 E= 1.200904D+00 + MO Center= 2.7D-03, 6.9D-02, -4.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.383069 4 H s 33 1.299013 2 H s + 85 0.982048 5 Li dxz 143 -0.968431 7 Li dxz + 79 -0.941838 5 Li dxz 137 0.923364 7 Li dxz + 68 -0.533036 5 Li pz 65 0.521774 5 Li s + 124 0.515881 7 Li px 66 0.507389 5 Li px + + Vector 125 Occ=0.000000D+00 E= 1.244713D+00 + MO Center= -1.4D-01, -2.0D-03, -1.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.789195 5 Li s 123 2.793950 7 Li s + 6 2.626067 1 Li s 94 2.124833 6 Li s + 102 1.878966 6 Li s 24 -1.192772 1 Li dxx + 115 -1.198152 6 Li dyy 29 -1.191703 1 Li dzz + 73 -1.185551 5 Li s 112 -1.182531 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.250651D+00 + MO Center= 2.2D-01, -7.2D-01, 2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.985528 1 Li s 102 -4.544900 6 Li s + 94 2.183518 6 Li s 6 -1.407838 1 Li s + 7 -1.281853 1 Li px 9 -1.266267 1 Li pz + 95 -1.126323 6 Li px 97 -1.104508 6 Li pz + 149 -1.060882 8 H s 113 -0.999924 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.264844D+00 + MO Center= -6.5D-03, -8.3D-01, -1.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.536997 6 Li dyz 107 -0.530146 6 Li dxy + 18 0.492367 1 Li dxx 23 -0.494474 1 Li dzz + 19 0.479594 1 Li dxy 22 -0.479054 1 Li dyz + 106 0.476584 6 Li dxx 111 -0.473773 6 Li dzz + 81 0.375903 5 Li dyz 136 -0.376096 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.272922D+00 + MO Center= -1.2D-02, -7.4D-01, -2.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.493228 5 Li s 123 2.474623 7 Li s + 94 1.488743 6 Li s 6 1.438732 1 Li s + 10 -1.207738 1 Li s 69 1.205755 5 Li s + 127 1.203656 7 Li s 98 -1.172581 6 Li s + 20 0.917988 1 Li dxz 108 0.888826 6 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.282499D+00 + MO Center= -3.1D-02, -3.0D-01, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.489754 7 Li s 65 3.471970 5 Li s + 141 1.343334 7 Li dxx 83 -1.332480 5 Li dxx + 88 -1.336463 5 Li dzz 146 1.335984 7 Li dzz + 86 -1.303090 5 Li dyy 144 1.308589 7 Li dyy + 80 -0.950629 5 Li dyy 138 0.950417 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.322142D+00 + MO Center= -7.5D-03, -6.4D-01, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.177102 5 Li s 123 -1.168350 7 Li s + 73 -0.868290 5 Li s 131 0.861657 7 Li s + 18 -0.533821 1 Li dxx 23 0.535776 1 Li dzz + 106 0.536079 6 Li dxx 111 -0.536135 6 Li dzz + 53 -0.486213 4 H s 33 0.483611 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.346442D+00 + MO Center= 4.9D-02, -4.0D-02, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.327288 6 Li s 6 -1.836452 1 Li s + 41 -1.780927 3 H s 69 1.688237 5 Li s + 127 1.688302 7 Li s 73 -1.575832 5 Li s + 131 -1.577151 7 Li s 96 -1.400676 6 Li py + 98 -1.331217 6 Li s 10 -1.297848 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.356180D+00 + MO Center= -1.6D-02, 1.4D+00, -9.7D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.046283 8 H s 41 3.812211 3 H s + 14 2.712731 1 Li s 47 2.176113 3 H px + 49 2.141972 3 H pz 154 2.114427 8 H px + 156 2.083504 8 H pz 94 -2.055424 6 Li s + 149 -1.850062 8 H s 43 -1.718307 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.484936D+00 + MO Center= -2.9D-02, -2.6D-02, -3.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.821373 5 Li s 123 12.784302 7 Li s + 6 10.334892 1 Li s 94 9.772410 6 Li s + 83 -4.394149 5 Li dxx 88 -4.399867 5 Li dzz + 141 -4.380827 7 Li dxx 146 -4.391026 7 Li dzz + 86 -4.356222 5 Li dyy 144 -4.340659 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.494299D+00 + MO Center= 3.9D-04, 9.2D-01, 1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.675280 5 Li s 123 -16.706410 7 Li s + 86 -5.695318 5 Li dyy 144 5.699648 7 Li dyy + 83 -5.525308 5 Li dxx 146 5.545158 7 Li dzz + 88 -5.512085 5 Li dzz 141 5.519275 7 Li dxx + 61 -2.850473 5 Li s 119 2.855852 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.560155D+00 + MO Center= -2.9D-03, -5.9D-01, -6.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.205516 6 Li s 6 13.972407 1 Li s + 65 -10.620353 5 Li s 123 -10.614218 7 Li s + 115 -5.238937 6 Li dyy 27 -5.127020 1 Li dyy + 112 -5.010209 6 Li dxx 117 -5.006286 6 Li dzz + 24 -4.958976 1 Li dxx 29 -4.961573 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.580823D+00 + MO Center= -2.2D-02, -1.4D+00, -2.9D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -16.651227 6 Li s 6 16.539826 1 Li s + 24 -6.312793 1 Li dxx 29 -6.292999 1 Li dzz + 112 6.312078 6 Li dxx 117 6.287942 6 Li dzz + 115 5.809154 6 Li dyy 27 -5.760486 1 Li dyy + 14 4.346339 1 Li s 102 -4.247290 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.330386D+00 + MO Center= 3.8D-02, 1.9D+00, 4.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.453698 3 H s 148 -3.372543 8 H s + 42 -2.125362 3 H s 149 2.002947 8 H s + 43 1.792449 3 H s 150 -1.649365 8 H s + 40 -1.162656 3 H s 147 1.101598 8 H s + 102 0.634585 6 Li s 47 0.620474 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.346197D+00 + MO Center= 4.1D-02, 3.1D-01, 3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.915279 5 Li s 127 1.914423 7 Li s + 52 1.856756 4 H s 32 1.846677 2 H s + 65 1.538236 5 Li s 123 1.538335 7 Li s + 33 -1.473513 2 H s 53 -1.478698 4 H s + 31 -1.419486 2 H s 51 -1.426368 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.364912D+00 + MO Center= -2.1D-02, -9.8D-01, -2.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.830928 2 H s 52 -2.825472 4 H s + 31 -1.956783 2 H s 51 1.952513 4 H s + 33 -1.525331 2 H s 53 1.520955 4 H s + 30 1.162239 2 H s 50 -1.159697 4 H s + 73 1.063925 5 Li s 131 -1.059182 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.377492D+00 + MO Center= 1.2D-02, 6.5D-01, 1.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.751875 2 H s 52 1.748891 4 H s + 41 1.383786 3 H s 43 1.378901 3 H s + 31 -1.342930 2 H s 51 -1.340885 4 H s + 33 -1.274962 2 H s 53 -1.273446 4 H s + 148 1.264790 8 H s 42 -1.202374 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.130184D+00 + MO Center= 5.3D-02, 1.9D+00, 6.2D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.884285 5 Li s 123 0.884279 7 Li s + 148 0.711921 8 H s 41 0.701743 3 H s + 44 0.542917 3 H px 151 -0.540281 8 H px + 46 0.534905 3 H pz 153 -0.531790 8 H pz + 149 -0.464784 8 H s 42 -0.455170 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.733170D+00 + MO Center= 3.8D-02, 8.1D-01, 4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.942224 6 Li s 6 0.870208 1 Li s + 65 0.870913 5 Li s 123 0.870134 7 Li s + 14 -0.782118 1 Li s 73 0.738308 5 Li s + 131 0.737628 7 Li s 42 0.726154 3 H s + 152 0.723744 8 H py 149 0.700798 8 H s + + Vector 143 Occ=0.000000D+00 E= 3.742871D+00 + MO Center= 3.1D-02, 7.7D-01, 3.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.941425 2 H s 52 -0.944160 4 H s + 153 0.499596 8 H pz 151 -0.491877 8 H px + 46 0.488059 3 H pz 44 -0.480831 3 H px + 67 -0.352323 5 Li py 125 0.352720 7 Li py + 56 0.333140 4 H pz 34 -0.325290 2 H px + + Vector 144 Occ=0.000000D+00 E= 3.764487D+00 + MO Center= 3.9D-03, 5.2D-01, 7.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.042243 1 Li s 94 -0.984089 6 Li s + 45 0.687631 3 H py 98 0.670648 6 Li s + 152 -0.629561 8 H py 10 -0.609182 1 Li s + 48 -0.543729 3 H py 155 0.498171 8 H py + 54 -0.431007 4 H px 34 -0.422596 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.773803D+00 + MO Center= 3.9D-02, 1.9D+00, 4.9D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.658077 3 H pz 44 0.648224 3 H px + 153 0.632229 8 H pz 151 -0.622917 8 H px + 49 0.529976 3 H pz 47 -0.522183 3 H px + 156 -0.512825 8 H pz 154 0.505246 8 H px + 141 0.123521 7 Li dxx 88 -0.122557 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.829742D+00 + MO Center= 1.8D-02, 1.3D-01, 1.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.059765 2 H s 52 -1.059952 4 H s + 65 0.870839 5 Li s 123 -0.870733 7 Li s + 35 -0.430636 2 H py 55 0.426678 4 H py + 56 0.419819 4 H pz 153 -0.415578 8 H pz + 34 -0.411195 2 H px 151 0.409357 8 H px + + Vector 147 Occ=0.000000D+00 E= 3.850733D+00 + MO Center= -2.2D-02, -9.8D-01, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.658192 4 H px 36 0.649305 2 H pz + 34 0.640937 2 H px 56 -0.628122 4 H pz + 57 0.511308 4 H px 39 -0.504374 2 H pz + 37 -0.498087 2 H px 59 0.488153 4 H pz + 9 -0.346501 1 Li pz 7 0.337552 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.859435D+00 + MO Center= 7.7D-03, 3.1D-01, 2.3D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.273262 6 Li s 14 3.220044 1 Li s + 7 -0.996691 1 Li px 9 -0.980428 1 Li pz + 95 -0.970770 6 Li px 97 -0.954183 6 Li pz + 24 -0.686588 1 Li dxx 112 0.684922 6 Li dxx + 29 -0.677585 1 Li dzz 117 0.675667 6 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.894436D+00 + MO Center= -1.7D-02, -1.0D+00, -2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.755661 4 H py 35 0.749423 2 H py + 58 0.644184 4 H py 38 -0.639108 2 H py + 67 0.467065 5 Li py 125 -0.463054 7 Li py + 36 0.391695 2 H pz 54 -0.380355 4 H px + 56 0.378657 4 H pz 34 -0.374256 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.926267D+00 + MO Center= -1.4D-03, -3.6D-01, 2.2D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.855163 2 H s 52 -0.853364 4 H s + 14 0.803433 1 Li s 35 0.781127 2 H py + 55 0.780644 4 H py 38 -0.687259 2 H py + 58 -0.686714 4 H py 65 0.643689 5 Li s + 73 -0.643610 5 Li s 123 0.645239 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.955640D+00 + MO Center= -2.2D-03, -6.1D-01, -5.5D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.221034 2 H s 52 1.222002 4 H s + 65 -0.684294 5 Li s 123 -0.684067 7 Li s + 56 -0.611781 4 H pz 34 -0.601818 2 H px + 36 0.580918 2 H pz 54 0.571542 4 H px + 6 -0.545389 1 Li s 59 0.547132 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.318104D+00 + MO Center= 7.2D-03, 8.4D-01, 2.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.172122 5 Li s 123 -3.163581 7 Li s + 60 -1.153659 5 Li s 118 1.150411 7 Li s + 61 0.924473 5 Li s 119 -0.921830 7 Li s + 83 -0.815483 5 Li dxx 86 -0.815646 5 Li dyy + 88 -0.815137 5 Li dzz 141 0.813272 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.325057D+00 + MO Center= 8.2D-03, 8.1D-01, 2.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.021981 5 Li s 123 3.031561 7 Li s + 60 -1.148662 5 Li s 118 -1.152162 7 Li s + 61 0.942089 5 Li s 119 0.944899 7 Li s + 86 -0.759588 5 Li dyy 144 -0.762483 7 Li dyy + 80 -0.708299 5 Li dyy 138 -0.710297 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.327971D+00 + MO Center= -3.6D-02, -1.3D+00, -4.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.154297 1 Li s 94 -3.127669 6 Li s + 1 -1.150820 1 Li s 89 1.137643 6 Li s + 2 0.933078 1 Li s 90 -0.921569 6 Li s + 27 -0.762983 1 Li dyy 24 -0.742741 1 Li dxx + 29 -0.744273 1 Li dzz 115 0.743870 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.390945D+00 + MO Center= -2.2D-02, -1.3D+00, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.031328 1 Li s 94 3.040425 6 Li s + 1 -1.124188 1 Li s 89 -1.126213 6 Li s + 2 0.915608 1 Li s 90 0.916404 6 Li s + 112 -0.783092 6 Li dxx 117 -0.783230 6 Li dzz + 24 -0.777534 1 Li dxx 29 -0.777234 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.851454D+00 + MO Center= 5.4D-02, 1.9D+00, 6.3D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.229377 3 H s 148 -1.235363 8 H s + 42 0.995605 3 H s 149 -0.999704 8 H s + 47 0.906785 3 H px 154 0.909138 8 H px + 49 0.892729 3 H pz 156 0.895521 8 H pz + 44 -0.769671 3 H px 151 -0.770913 8 H px alpha - beta orbital overlaps @@ -35214,27 +55265,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 22 - overlap 0.896 0.864 0.972 0.853 0.978 0.981 0.860 0.793 0.896 0.658 + overlap 0.896 0.864 0.972 0.853 0.978 0.981 0.857 0.792 0.898 0.662 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 21 28 24 20 22 24 26 30 29 - overlap 0.875 0.797 0.986 0.599 0.966 0.623 0.675 0.962 0.832 0.832 + beta 23 21 27 28 20 22 24 26 30 29 + overlap 0.876 0.794 0.986 0.561 0.966 0.609 0.628 0.943 0.856 0.830 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 36 37 34 39 38 40 - overlap 0.960 0.891 0.949 0.908 0.918 0.828 0.891 0.826 0.817 0.940 + beta 31 32 33 36 35 34 37 39 38 40 + overlap 0.960 0.920 0.954 0.909 0.962 0.733 0.737 0.967 0.957 0.933 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 47 44 46 48 49 50 - overlap 0.933 0.906 0.977 0.850 0.777 0.770 0.938 0.855 0.970 0.628 + overlap 0.933 0.904 0.977 0.851 0.739 0.733 0.938 0.853 0.969 0.632 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 56 54 55 51 52 57 58 60 59 - overlap 0.736 0.731 0.928 0.915 0.757 0.733 0.953 0.953 0.940 0.929 + overlap 0.732 0.733 0.929 0.916 0.757 0.691 0.953 0.953 0.940 0.929 alpha 61 62 63 64 65 66 67 68 69 70 @@ -35244,32 +55295,32 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 72 69 73 74 76 75 78 77 80 79 - overlap 0.907 0.951 0.989 0.924 0.991 0.928 0.990 0.902 0.982 0.906 + overlap 0.907 0.951 0.989 0.924 0.991 0.928 0.990 0.901 0.982 0.906 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 89 90 - overlap 0.937 0.997 0.945 0.895 0.884 0.996 0.995 0.915 0.866 0.994 + overlap 0.937 0.997 0.945 0.894 0.884 0.995 0.995 0.915 0.866 0.994 alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 92 93 95 94 96 98 99 101 - overlap 0.702 0.978 0.885 0.987 0.996 0.994 0.819 0.953 0.997 0.817 + overlap 0.699 0.978 0.885 0.987 0.996 0.994 0.816 0.953 0.997 0.766 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 105 104 106 107 109 108 110 - overlap 0.830 0.990 0.980 0.999 0.998 0.997 0.999 0.953 0.954 0.998 + overlap 0.778 0.990 0.980 0.999 0.998 0.997 0.999 0.953 0.955 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 113 112 114 115 116 117 118 119 121 - overlap 0.997 0.829 0.842 0.835 0.665 0.752 0.745 0.991 0.919 0.985 + overlap 0.997 0.829 0.842 0.836 0.664 0.752 0.745 0.991 0.920 0.985 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 122 124 123 125 126 129 128 127 132 - overlap 0.907 0.837 0.989 0.818 0.981 0.956 0.995 0.987 0.990 0.817 + overlap 0.907 0.836 0.989 0.817 0.981 0.956 0.995 0.987 0.990 0.817 alpha 131 132 133 134 135 136 137 138 139 140 @@ -35294,13 +55345,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.01404710 y = -0.33553674 z = -0.01545116 + x = -0.01403570 y = -0.33549399 z = -0.01544067 moments of inertia (a.u.) ------------------ - 366.110186922218 -1.186768298619 79.840323869446 - -1.186768298619 411.552864226146 -0.520557676968 - 79.840323869446 -0.520557676968 363.469843258553 + 366.106670164810 -1.187167251511 79.838958936795 + -1.187167251511 411.546772102660 -0.521048991670 + 79.838958936795 -0.521048991670 363.465819415777 Multipole analysis of the density --------------------------------- @@ -35309,20 +55360,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.010365 0.075945 0.053422 -0.119002 - 1 0 1 0 0.185332 0.814215 2.064125 -2.693008 - 1 0 0 1 0.011622 0.078523 0.061812 -0.128712 + 1 1 0 0 0.010347 0.075829 0.053398 -0.118880 + 1 0 1 0 0.185407 0.813956 2.064002 -2.692551 + 1 0 0 1 0.011603 0.078414 0.061789 -0.128600 - 2 2 0 0 -4.515579 -55.361725 -41.782672 92.628818 - 2 1 1 0 0.261180 -0.222360 -0.567782 1.051322 - 2 1 0 1 -7.800136 12.613274 18.127583 -38.540993 - 2 0 2 0 -5.178840 -50.178823 -42.933540 87.933523 - 2 0 1 1 0.214042 -0.126550 -0.472299 0.812891 - 2 0 0 2 -4.268769 -55.796658 -42.372662 93.900551 + 2 2 0 0 -4.515519 -55.360739 -41.782198 92.627419 + 2 1 1 0 0.261120 -0.222457 -0.567788 1.051365 + 2 1 0 1 -7.799774 12.613266 18.127372 -38.540412 + 2 0 2 0 -5.178864 -50.178054 -42.932833 87.932022 + 2 0 1 1 0.214001 -0.126656 -0.472317 0.812974 + 2 0 0 2 -4.268711 -55.795818 -42.372254 93.899361 Line search: - step= 1.00 grad=-7.1D-04 hess= 1.8D-04 energy= -29.688570 mode=downhill - new step= 2.03 predicted energy= -29.688756 + step= 1.00 grad=-7.1D-04 hess= 1.7D-04 energy= -29.688569 mode=downhill + new step= 2.04 predicted energy= -29.688756 -------- Step 8 @@ -35336,14 +55387,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.16186659 -1.37577782 -1.15089063 - 2 h 1.0000 -1.09715332 -0.99035544 1.07219198 - 3 h 1.0000 -0.26406031 1.97196724 -0.24948084 - 4 h 1.0000 1.06073153 -0.98005882 -1.11917744 - 5 li 3.0000 1.64973043 0.81185045 -1.67493089 - 6 li 3.0000 1.11169496 -1.44713904 1.08645216 - 7 li 3.0000 -1.65265129 0.79477357 1.68170291 - 8 h 1.0000 0.37832110 1.92493195 0.38309223 + 1 li 3.0000 -1.16190917 -1.37585529 -1.15093641 + 2 h 1.0000 -1.09716478 -0.99036540 1.07219285 + 3 h 1.0000 -0.26404582 1.97208368 -0.24946528 + 4 h 1.0000 1.06073389 -0.98006946 -1.11918748 + 5 li 3.0000 1.64982188 0.81181481 -1.67500949 + 6 li 3.0000 1.11173812 -1.44722139 1.08649481 + 7 li 3.0000 -1.65272644 0.79473834 1.68179880 + 8 h 1.0000 0.37829883 1.92506681 0.38307168 Atomic Mass ----------- @@ -35352,13 +55403,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.4395008199 + Effective nuclear repulsion energy (a.u.) 18.4388400403 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1538964342 -3.2548518630 -0.1632221227 + -0.1538326397 -3.2557237823 -0.1631686154 NWChem DFT Module @@ -35392,9 +55443,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -35418,7 +55469,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -35430,1990 +55481,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 562.1 - Time prior to 1st pass: 562.1 + Time after variat. SCF: 39.6 + Time prior to 1st pass: 39.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000054047832 + Grid integrated density: 15.000054036857 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6886117893 -4.81D+01 9.79D-04 1.03D-04 566.1 - 2.27D-04 6.71D-05 - Grid integrated density: 15.000053566692 + d= 0,ls=0.0,diis 1 -29.6886111036 -4.81D+01 9.80D-04 1.04D-04 39.9 + 2.27D-04 6.75D-05 + Grid integrated density: 15.000053555106 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6887164446 -1.05D-04 6.62D-04 1.27D-04 570.3 - 4.73D-05 1.78D-05 - Grid integrated density: 15.000054130803 + d= 0,ls=0.0,diis 2 -29.6887164297 -1.05D-04 6.64D-04 1.28D-04 40.1 + 4.74D-05 1.78D-05 + Grid integrated density: 15.000054120652 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6887751405 -5.87D-05 1.91D-04 6.97D-06 574.8 - 2.22D-05 1.70D-06 - Grid integrated density: 15.000054116274 + d= 0,ls=0.0,diis 3 -29.6887754176 -5.90D-05 1.92D-04 7.00D-06 40.3 + 2.22D-05 1.71D-06 + Grid integrated density: 15.000054105922 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6887781445 -3.00D-06 1.22D-04 1.34D-06 579.2 - 9.70D-06 8.32D-07 - Grid integrated density: 15.000054130198 + d= 0,ls=0.0,diis 4 -29.6887784382 -3.02D-06 1.22D-04 1.35D-06 40.6 + 9.71D-06 8.37D-07 + Grid integrated density: 15.000054120009 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6887793590 -1.21D-06 6.39D-05 5.62D-07 583.6 - 4.45D-06 3.16D-07 - Grid integrated density: 15.000054135351 + d= 0,ls=0.0,diis 5 -29.6887796609 -1.22D-06 6.41D-05 5.65D-07 40.8 + 4.47D-06 3.18D-07 + Grid integrated density: 15.000054125200 Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6887804053 -1.05D-06 1.33D-05 4.52D-08 587.9 - 1.51D-06 3.04D-08 - Grid integrated density: 15.000054138688 + d= 0,ls=0.0,diis 6 -29.6887807134 -1.05D-06 1.33D-05 4.55D-08 41.1 + 1.52D-06 3.06D-08 + Grid integrated density: 15.000054128525 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6887804788 -7.35D-08 6.91D-06 4.53D-09 592.3 - 1.26D-06 2.20D-09 + d= 0,ls=0.0,diis 7 -29.6887807877 -7.43D-08 6.34D-06 4.55D-09 41.3 + 8.94D-07 2.22D-09 - Total DFT energy = -29.688780478813 - One electron energy = -75.525622093887 - Coulomb energy = 33.217096110370 - Exchange-Corr. energy = -5.819755315207 - Nuclear repulsion energy = 18.439500819911 + Total DFT energy = -29.688780787699 + One electron energy = -75.524324330198 + Coulomb energy = 33.216454457814 + Exchange-Corr. energy = -5.819750955582 + Nuclear repulsion energy = 18.438840040268 - Numeric. integr. density = 15.000054138688 + Numeric. integr. density = 15.000054128525 - Total iterative time = 30.2s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.786263D+00 + Vector 1 Occ=1.000000D+00 E=-1.786255D+00 MO Center= -1.6D+00, 8.0D-01, 1.7D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586297 7 Li s 119 0.434051 7 Li s + 118 0.586307 7 Li s 119 0.434060 7 Li s + 123 0.098165 7 Li s 144 -0.040365 7 Li dyy + 141 -0.039245 7 Li dxx 146 -0.039260 7 Li dzz + 60 0.035819 5 Li s 61 0.026185 5 Li s + 131 -0.026054 7 Li s 73 0.025246 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.786234D+00 + Vector 2 Occ=1.000000D+00 E=-1.786226D+00 MO Center= 1.6D+00, 8.1D-01, -1.7D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586293 5 Li s 61 0.434081 5 Li s + 60 0.586302 5 Li s 61 0.434090 5 Li s + 65 0.098065 5 Li s 86 -0.040369 5 Li dyy + 83 -0.039006 5 Li dxx 88 -0.039132 5 Li dzz + 118 -0.035731 7 Li s 73 -0.029334 5 Li s + 131 0.028621 7 Li s 119 -0.026787 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763980D+00 - MO Center= -9.0D-01, -1.4D+00, -8.9D-01, r^2= 1.2D+00 + Vector 3 Occ=1.000000D+00 E=-1.763992D+00 + MO Center= -8.9D-01, -1.4D+00, -8.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.552630 1 Li s 2 0.405757 1 Li s - 89 0.200716 6 Li s + 1 0.552210 1 Li s 2 0.405450 1 Li s + 89 0.201868 6 Li s 90 0.148692 6 Li s + 6 0.109744 1 Li s 24 -0.043851 1 Li dxx + 27 -0.043672 1 Li dyy 29 -0.043830 1 Li dzz + 94 0.040062 6 Li s 14 -0.030007 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763830D+00 - MO Center= 8.5D-01, -1.4D+00, 8.3D-01, r^2= 1.2D+00 + Vector 4 Occ=1.000000D+00 E=-1.763842D+00 + MO Center= 8.4D-01, -1.4D+00, 8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.552702 6 Li s 90 0.405414 6 Li s - 1 -0.200926 1 Li s + 89 0.552282 6 Li s 90 0.405105 6 Li s + 1 -0.202078 1 Li s 2 -0.147741 1 Li s + 94 0.110019 6 Li s 112 -0.045515 6 Li dxx + 117 -0.045410 6 Li dzz 115 -0.043691 6 Li dyy + 6 -0.040358 1 Li s 98 0.026463 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.163734D-01 + Vector 5 Occ=1.000000D+00 E=-4.163524D-01 MO Center= 5.5D-02, 1.9D+00, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240179 3 H s 148 0.239478 8 H s - 149 0.176584 8 H s 42 0.174899 3 H s - 40 0.168812 3 H s 147 0.168821 8 H s + 41 0.240172 3 H s 148 0.239473 8 H s + 149 0.176590 8 H s 42 0.174903 3 H s + 40 0.168815 3 H s 147 0.168824 8 H s + 65 0.068053 5 Li s 123 0.068028 7 Li s + 69 0.048093 5 Li s 127 0.048085 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.859280D-01 + Vector 6 Occ=1.000000D+00 E=-2.859345D-01 MO Center= -1.7D-02, -8.4D-01, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.216290 2 H s 52 0.216263 4 H s - 6 0.214240 1 Li s 94 0.211444 6 Li s - 31 0.169614 2 H s 51 0.169605 4 H s + 32 0.216303 2 H s 52 0.216278 4 H s + 6 0.214236 1 Li s 94 0.211445 6 Li s + 31 0.169620 2 H s 51 0.169611 4 H s + 65 0.118794 5 Li s 123 0.118673 7 Li s + 30 0.111100 2 H s 50 0.111102 4 H s - Vector 7 Occ=1.000000D+00 E=-2.533804D-01 + Vector 7 Occ=1.000000D+00 E=-2.533867D-01 MO Center= -1.7D-02, -8.7D-01, -2.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.257243 2 H s 52 -0.257207 4 H s - 31 0.190312 2 H s 51 -0.190308 4 H s - 65 -0.165294 5 Li s 123 0.165257 7 Li s + 32 0.257264 2 H s 52 -0.257226 4 H s + 31 0.190320 2 H s 51 -0.190315 4 H s + 65 -0.165273 5 Li s 123 0.165236 7 Li s + 30 0.122584 2 H s 50 -0.122588 4 H s + 97 0.067946 6 Li pz 9 0.067478 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.665287D-01 + Vector 8 Occ=1.000000D+00 E=-1.665199D-01 MO Center= -2.3D-02, 4.4D-01, -2.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.567817 1 Li s 102 -0.561983 6 Li s - 150 -0.438888 8 H s 10 0.430251 1 Li s - 98 -0.431946 6 Li s 43 0.427611 3 H s - 149 -0.216834 8 H s 42 0.214319 3 H s - 6 0.188277 1 Li s 94 -0.188142 6 Li s + 14 0.567847 1 Li s 102 -0.562092 6 Li s + 150 -0.438739 8 H s 10 0.430292 1 Li s + 98 -0.431996 6 Li s 43 0.427475 3 H s + 149 -0.216728 8 H s 42 0.214220 3 H s + 6 0.188346 1 Li s 94 -0.188215 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.451959D-01 + Vector 9 Occ=0.000000D+00 E=-1.451925D-01 MO Center= 3.9D-02, 1.2D+00, 8.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.383039 1 Li s 98 0.330847 6 Li s - 123 0.193199 7 Li s 65 0.190615 5 Li s - 127 0.164744 7 Li s 69 0.161111 5 Li s - 14 0.159007 1 Li s + 10 0.383138 1 Li s 98 0.330963 6 Li s + 123 0.193212 7 Li s 65 0.190627 5 Li s + 127 0.164442 7 Li s 69 0.160813 5 Li s + 14 0.158355 1 Li s 12 0.144050 1 Li py + 71 0.142161 5 Li py 129 0.142801 7 Li py - Vector 10 Occ=0.000000D+00 E=-1.428080D-01 + Vector 10 Occ=0.000000D+00 E=-1.428032D-01 MO Center= 3.5D-02, 1.7D+00, 4.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.342697 5 Li s 127 -0.340350 7 Li s - 73 0.309105 5 Li s 131 -0.310019 7 Li s - 65 0.232008 5 Li s 123 -0.230366 7 Li s - 71 0.180959 5 Li py 129 -0.178600 7 Li py + 69 0.342538 5 Li s 127 -0.340187 7 Li s + 73 0.311694 5 Li s 131 -0.312689 7 Li s + 65 0.232024 5 Li s 123 -0.230383 7 Li s + 71 0.181019 5 Li py 129 -0.178658 7 Li py + 32 0.135346 2 H s 52 -0.135743 4 H s - Vector 11 Occ=0.000000D+00 E=-1.231719D-01 + Vector 11 Occ=0.000000D+00 E=-1.231758D-01 MO Center= -8.0D-02, -1.2D+00, -8.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.985606 6 Li s 14 0.955898 1 Li s - 73 -0.885991 5 Li s 131 -0.884833 7 Li s - 98 0.539545 6 Li s 33 -0.529702 2 H s - 53 -0.529104 4 H s 10 0.485342 1 Li s - 16 0.179357 1 Li py 104 0.179355 6 Li py + 102 0.987211 6 Li s 14 0.957989 1 Li s + 73 -0.887771 5 Li s 131 -0.886634 7 Li s + 98 0.539105 6 Li s 33 -0.529547 2 H s + 53 -0.528947 4 H s 10 0.484921 1 Li s + 16 0.179706 1 Li py 104 0.179736 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.137336D-01 + Vector 12 Occ=0.000000D+00 E=-1.137337D-01 MO Center= -4.4D-02, -1.8D+00, -5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.333757 6 Li py 12 0.332026 1 Li py - 43 -0.245236 3 H s 14 -0.233662 1 Li s - 150 -0.220153 8 H s 69 0.194733 5 Li s - 127 0.194542 7 Li s 70 -0.184927 5 Li px - 130 -0.176775 7 Li pz 128 0.166662 7 Li px + 100 0.333766 6 Li py 12 0.332053 1 Li py + 43 -0.245273 3 H s 14 -0.237174 1 Li s + 150 -0.220210 8 H s 69 0.194863 5 Li s + 127 0.194675 7 Li s 70 -0.185080 5 Li px + 130 -0.176919 7 Li pz 128 0.166807 7 Li px - Vector 13 Occ=0.000000D+00 E=-1.132673D-01 + Vector 13 Occ=0.000000D+00 E=-1.132659D-01 MO Center= -1.4D-02, 1.6D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.230538 7 Li pz 70 0.225527 5 Li px - 72 0.214527 5 Li pz 128 -0.210750 7 Li px - 126 -0.188001 7 Li pz 66 0.186564 5 Li px - 68 0.184377 5 Li pz 124 -0.183440 7 Li px + 130 -0.230602 7 Li pz 70 0.225585 5 Li px + 72 0.214598 5 Li pz 128 -0.210816 7 Li px + 126 -0.187969 7 Li pz 66 0.186529 5 Li px + 68 0.184350 5 Li pz 124 -0.183412 7 Li px + 95 0.128202 6 Li px 97 -0.127333 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.107959D-01 - MO Center= 3.9D-02, -8.7D-01, 3.4D-02, r^2= 1.7D+01 + Vector 14 Occ=0.000000D+00 E=-1.107932D-01 + MO Center= 3.8D-02, -8.7D-01, 3.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.307345 6 Li s 14 1.253438 1 Li s - 150 0.977385 8 H s 43 -0.960171 3 H s - 149 0.334887 8 H s 42 -0.329625 3 H s - 94 -0.256685 6 Li s 6 0.254751 1 Li s - 10 0.207898 1 Li s 98 -0.208305 6 Li s + 102 -1.310487 6 Li s 14 1.257339 1 Li s + 150 0.977195 8 H s 43 -0.960004 3 H s + 149 0.334800 8 H s 42 -0.329556 3 H s + 94 -0.256672 6 Li s 6 0.254746 1 Li s + 10 0.207719 1 Li s 98 -0.208074 6 Li s - Vector 15 Occ=0.000000D+00 E=-9.088756D-02 - MO Center= -1.8D+00, 1.0D+00, 1.9D+00, r^2= 2.5D+01 + Vector 15 Occ=0.000000D+00 E=-9.087124D-02 + MO Center= -1.5D+00, -1.2D-01, 1.5D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.394570 5 Li s 14 -1.425191 1 Li s - 102 -1.310587 6 Li s 33 0.741323 2 H s - 129 0.621202 7 Li py 69 -0.543921 5 Li s - 131 0.538087 7 Li s 128 0.513195 7 Li px - 130 -0.482765 7 Li pz 74 -0.425653 5 Li px + 73 2.149850 5 Li s 14 -0.852092 1 Li s + 102 -0.780761 6 Li s 69 -0.682713 5 Li s + 33 0.612176 2 H s 127 0.600224 7 Li s + 129 0.535802 7 Li py 128 0.515922 7 Li px + 130 -0.493349 7 Li pz 131 -0.399493 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.087306D-02 - MO Center= 1.8D+00, 6.6D-01, -1.8D+00, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.085314D-02 + MO Center= 1.5D+00, 1.8D+00, -1.4D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.346358 7 Li s 14 -1.255726 1 Li s - 102 -1.163212 6 Li s 53 0.709724 4 H s - 71 0.596802 5 Li py 127 -0.598641 7 Li s - 72 0.533161 5 Li pz 70 -0.488923 5 Li px - 69 0.475579 5 Li s 134 -0.417121 7 Li pz + 131 2.387222 7 Li s 14 -1.695585 1 Li s + 102 -1.568650 6 Li s 73 1.111749 5 Li s + 53 0.770871 4 H s 71 0.626101 5 Li py + 72 0.480498 5 Li pz 33 0.469700 2 H s + 134 -0.448016 7 Li pz 70 -0.432710 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.821469D-02 + Vector 17 Occ=0.000000D+00 E=-7.819550D-02 MO Center= 1.1D-01, 1.3D+00, 1.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.713113 1 Li s 102 -5.719005 6 Li s - 98 1.815694 6 Li s 10 -1.707120 1 Li s - 15 0.790804 1 Li px 17 0.781703 1 Li pz - 103 0.763074 6 Li px 105 0.747738 6 Li pz - 104 -0.703399 6 Li py 16 0.629901 1 Li py + 14 5.795477 1 Li s 102 -5.810677 6 Li s + 98 1.816799 6 Li s 10 -1.706852 1 Li s + 15 0.800169 1 Li px 17 0.790938 1 Li pz + 103 0.772588 6 Li px 105 0.756959 6 Li pz + 104 -0.715504 6 Li py 16 0.639720 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.463137D-02 - MO Center= -9.7D-02, 7.7D-01, -9.0D-02, r^2= 5.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.460406D-02 + MO Center= -1.0D-01, 7.7D-01, -9.4D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.834637 5 Li s 131 2.839601 7 Li s - 14 -2.162338 1 Li s 102 -1.710029 6 Li s - 10 -1.268784 1 Li s 98 -1.192951 6 Li s - 69 -0.670469 5 Li s 127 -0.667816 7 Li s - 33 0.632947 2 H s 53 0.635171 4 H s + 73 2.838982 5 Li s 131 2.844247 7 Li s + 14 -2.150439 1 Li s 102 -1.729447 6 Li s + 10 -1.272212 1 Li s 98 -1.193464 6 Li s + 69 -0.677259 5 Li s 127 -0.674555 7 Li s + 33 0.636201 2 H s 53 0.638483 4 H s - Vector 19 Occ=0.000000D+00 E=-7.134667D-02 - MO Center= 5.6D-02, -8.8D-01, 5.1D-02, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.130816D-02 + MO Center= 5.7D-02, -8.9D-01, 5.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.902963 2 H s 53 -0.901467 4 H s - 130 0.730062 7 Li pz 70 -0.718713 5 Li px - 69 0.712085 5 Li s 72 0.712641 5 Li pz - 127 -0.714688 7 Li s 128 -0.703325 7 Li px - 73 0.520145 5 Li s 76 0.519635 5 Li pz + 33 0.907629 2 H s 53 -0.906079 4 H s + 130 0.732269 7 Li pz 70 -0.720911 5 Li px + 69 0.712547 5 Li s 72 0.714726 5 Li pz + 127 -0.715187 7 Li s 128 -0.705372 7 Li px + 76 0.509575 5 Li pz 73 0.500375 5 Li s - Vector 20 Occ=0.000000D+00 E=-6.616227D-02 - MO Center= -2.3D-01, -2.3D+00, -2.3D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.611880D-02 + MO Center= -2.2D-01, -2.3D+00, -2.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.771370 1 Li s 102 -4.747322 6 Li s - 150 -2.303544 8 H s 43 2.203548 3 H s - 12 -0.687939 1 Li py 16 -0.676456 1 Li py - 100 0.648756 6 Li py 104 0.640745 6 Li py - 103 0.599910 6 Li px 105 0.594464 6 Li pz + 14 4.859141 1 Li s 102 -4.788285 6 Li s + 150 -2.311271 8 H s 43 2.212878 3 H s + 12 -0.689671 1 Li py 16 -0.662436 1 Li py + 100 0.652046 6 Li py 104 0.636657 6 Li py + 103 0.609232 6 Li px 105 0.603673 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.546590D-02 - MO Center= 4.8D-02, -3.8D+00, 2.1D-02, r^2= 2.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.541914D-02 + MO Center= 4.2D-02, -3.8D+00, 1.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.287266 4 H s 69 -1.279993 5 Li s - 33 1.266122 2 H s 127 -1.242525 7 Li s - 102 -0.814139 6 Li s 10 0.744316 1 Li s - 43 0.736163 3 H s 98 0.686380 6 Li s - 130 0.599628 7 Li pz 70 0.592935 5 Li px + 53 1.295917 4 H s 33 1.275876 2 H s + 69 -1.281175 5 Li s 127 -1.245712 7 Li s + 102 -0.959211 6 Li s 10 0.746337 1 Li s + 43 0.734516 3 H s 98 0.686310 6 Li s + 130 0.601332 7 Li pz 70 0.594480 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.511853D-02 - MO Center= -1.6D-01, 3.3D+00, -1.3D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.502925D-02 + MO Center= -1.5D-01, 3.3D+00, -1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.222935 5 Li s 131 -3.210870 7 Li s - 127 1.571723 7 Li s 69 -1.540522 5 Li s - 33 -0.936923 2 H s 53 0.906337 4 H s - 129 -0.866266 7 Li py 71 0.857749 5 Li py - 74 -0.748331 5 Li px 134 0.749017 7 Li pz + 73 3.385298 5 Li s 131 -3.379882 7 Li s + 127 1.592445 7 Li s 69 -1.563130 5 Li s + 33 -0.954716 2 H s 53 0.925883 4 H s + 129 -0.875208 7 Li py 71 0.867632 5 Li py + 74 -0.771775 5 Li px 134 0.774047 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.163009D-02 - MO Center= 1.5D-01, 7.2D-01, 1.6D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.153530D-02 + MO Center= 1.4D-01, 6.8D-01, 1.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.883283 5 Li pz 132 -0.883161 7 Li px - 134 -0.803301 7 Li pz 74 0.792399 5 Li px - 73 0.288115 5 Li s 101 0.234115 6 Li pz - 11 0.231927 1 Li px 13 -0.232158 1 Li pz - 99 -0.230457 6 Li px 17 0.215916 1 Li pz + 76 0.863485 5 Li pz 132 -0.860580 7 Li px + 134 -0.792637 7 Li pz 74 0.778216 5 Li px + 73 0.275684 5 Li s 17 0.240778 1 Li pz + 15 -0.231020 1 Li px 101 0.229830 6 Li pz + 11 0.228080 1 Li px 13 -0.227542 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.139323D-02 - MO Center= -3.4D-01, -1.1D+00, -3.4D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.133136D-02 + MO Center= -3.5D-01, -1.1D+00, -3.5D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.453644 1 Li s 73 -7.397798 5 Li s - 131 -7.405920 7 Li s 102 7.248528 6 Li s - 16 1.415387 1 Li py 75 1.268363 5 Li py - 133 1.257572 7 Li py 134 1.168208 7 Li pz - 74 1.161030 5 Li px 33 0.929398 2 H s + 14 7.471259 1 Li s 73 -7.404170 5 Li s + 131 -7.411514 7 Li s 102 7.244426 6 Li s + 16 1.422894 1 Li py 75 1.266945 5 Li py + 133 1.256113 7 Li py 74 1.162512 5 Li px + 134 1.167400 7 Li pz 33 0.937140 2 H s - Vector 25 Occ=0.000000D+00 E=-6.029036D-02 - MO Center= 3.2D-01, -1.6D-01, 3.5D-01, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-6.024379D-02 + MO Center= 3.3D-01, -1.6D-01, 3.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.359849 6 Li py 16 -2.024090 1 Li py - 102 1.492500 6 Li s 150 1.475553 8 H s - 43 -1.460094 3 H s 131 -1.250372 7 Li s - 73 -1.242367 5 Li s 132 -1.237493 7 Li px - 105 1.179742 6 Li pz 15 1.165619 1 Li px + 104 2.342042 6 Li py 16 -2.007609 1 Li py + 150 1.482187 8 H s 43 -1.465198 3 H s + 102 1.471739 6 Li s 131 -1.237316 7 Li s + 73 -1.230505 5 Li s 132 -1.220729 7 Li px + 105 1.170848 6 Li pz 15 1.150843 1 Li px - Vector 26 Occ=0.000000D+00 E=-6.017829D-02 - MO Center= -9.6D-02, -1.6D+00, -1.5D-01, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-6.012754D-02 + MO Center= -9.7D-02, -1.6D+00, -1.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.215077 1 Li pz 15 2.115278 1 Li px - 103 -2.106409 6 Li px 105 2.074443 6 Li pz - 74 1.224968 5 Li px 76 1.225848 5 Li pz - 132 -1.168204 7 Li px 134 -1.162409 7 Li pz - 13 -0.759571 1 Li pz 11 0.729336 1 Li px + 17 -2.199535 1 Li pz 15 2.103114 1 Li px + 103 -2.089700 6 Li px 105 2.060846 6 Li pz + 74 1.223929 5 Li px 76 1.218936 5 Li pz + 132 -1.164654 7 Li px 134 -1.164713 7 Li pz + 13 -0.765010 1 Li pz 11 0.735507 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.710839D-02 - MO Center= 9.3D-02, 1.7D+00, 8.8D-02, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.687798D-02 + MO Center= 8.5D-02, 1.7D+00, 8.0D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.831348 6 Li s 14 3.754016 1 Li s - 73 -3.698836 5 Li s 131 -3.710454 7 Li s - 10 2.301209 1 Li s 98 2.242899 6 Li s - 69 -1.255508 5 Li s 127 -1.253997 7 Li s - 134 1.077546 7 Li pz 74 1.057617 5 Li px + 14 3.657280 1 Li s 102 3.657510 6 Li s + 73 -3.564487 5 Li s 131 -3.572976 7 Li s + 10 2.342747 1 Li s 98 2.281108 6 Li s + 69 -1.312659 5 Li s 127 -1.312143 7 Li s + 134 1.045771 7 Li pz 74 1.027640 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.015912D-02 - MO Center= -5.3D-02, -1.4D+00, -6.1D-02, r^2= 5.2D+01 + Vector 28 Occ=0.000000D+00 E=-4.998331D-02 + MO Center= -5.3D-02, -1.4D+00, -6.0D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.977412 6 Li s 14 12.505609 1 Li s - 73 -12.340014 5 Li s 131 -12.341284 7 Li s - 16 3.346231 1 Li py 104 3.305497 6 Li py - 33 -2.294761 2 H s 53 -2.295882 4 H s - 98 1.903302 6 Li s 10 1.777574 1 Li s + 102 12.780073 6 Li s 14 12.315286 1 Li s + 73 -12.150978 5 Li s 131 -12.153705 7 Li s + 16 3.302879 1 Li py 104 3.263666 6 Li py + 33 -2.310793 2 H s 53 -2.312259 4 H s + 98 1.936937 6 Li s 10 1.809931 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.764830D-02 + Vector 29 Occ=0.000000D+00 E=-4.754803D-02 MO Center= 4.5D-02, -1.0D+00, 4.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.486118 5 Li s 131 -14.430074 7 Li s - 69 3.319172 5 Li s 127 -3.314511 7 Li s - 75 -2.391043 5 Li py 133 2.366910 7 Li py - 103 -2.270441 6 Li px 105 2.279644 6 Li pz - 15 -2.121769 1 Li px 17 2.119794 1 Li pz + 73 14.664710 5 Li s 131 -14.612037 7 Li s + 69 3.324143 5 Li s 127 -3.318505 7 Li s + 75 -2.397585 5 Li py 133 2.373724 7 Li py + 103 -2.274073 6 Li px 105 2.284661 6 Li pz + 15 -2.126356 1 Li px 17 2.126485 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.629021D-02 - MO Center= -5.9D-02, -6.4D-01, -6.0D-02, r^2= 5.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.615856D-02 + MO Center= -5.6D-02, -6.3D-01, -5.7D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.064428 1 Li s 102 -6.626561 6 Li s - 150 -2.614067 8 H s 43 2.491408 3 H s - 15 2.075871 1 Li px 17 2.061084 1 Li pz - 103 1.995354 6 Li px 105 1.981031 6 Li pz - 10 0.752211 1 Li s 132 -0.687049 7 Li px + 14 6.701829 1 Li s 102 -6.301641 6 Li s + 150 -2.607486 8 H s 43 2.485584 3 H s + 15 2.021214 1 Li px 17 2.005587 1 Li pz + 103 1.945783 6 Li px 105 1.930428 6 Li pz + 10 0.753963 1 Li s 132 -0.696303 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.360364D-02 - MO Center= -3.4D-02, -1.4D+00, -1.4D-02, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.328026D-02 + MO Center= -4.4D-02, -1.5D+00, -5.9D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.408385 5 Li s 131 -10.333509 7 Li s - 76 2.338107 5 Li pz 134 2.339261 7 Li pz - 74 -2.313228 5 Li px 132 -2.295574 7 Li px - 33 1.023625 2 H s 53 -1.018945 4 H s - 17 0.898161 1 Li pz 105 0.901501 6 Li pz + 73 9.848350 5 Li s 131 -9.727968 7 Li s + 76 2.226579 5 Li pz 134 2.219165 7 Li pz + 74 -2.200138 5 Li px 132 -2.180140 7 Li px + 33 1.044597 2 H s 53 -1.035706 4 H s + 105 0.857191 6 Li pz 17 0.849564 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.277588D-02 - MO Center= 5.2D-02, 1.3D+00, 2.9D-02, r^2= 7.4D+01 + Vector 32 Occ=0.000000D+00 E=-4.245598D-02 + MO Center= 6.0D-02, 1.3D+00, 1.9D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.505898 6 Li s 14 14.240195 1 Li s - 73 -14.198299 5 Li s 131 -14.227965 7 Li s - 75 3.336333 5 Li py 133 3.316664 7 Li py - 104 2.468088 6 Li py 16 2.324633 1 Li py - 134 1.648127 7 Li pz 74 1.593495 5 Li px + 102 14.264515 6 Li s 14 14.175732 1 Li s + 73 -14.032274 5 Li s 131 -14.090044 7 Li s + 75 3.305818 5 Li py 133 3.286560 7 Li py + 104 2.434154 6 Li py 16 2.305150 1 Li py + 134 1.630024 7 Li pz 74 1.569525 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.334015D-02 - MO Center= 6.7D-02, 2.6D-01, 6.8D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.292724D-02 + MO Center= 7.6D-02, 2.6D-01, 7.8D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -43.991078 6 Li s 14 43.761924 1 Li s - 15 5.837991 1 Li px 17 5.774820 1 Li pz - 103 5.772445 6 Li px 105 5.653996 6 Li pz - 104 -5.313267 6 Li py 16 4.877753 1 Li py - 132 2.858896 7 Li px 74 2.843197 5 Li px + 102 -43.190761 6 Li s 14 42.953637 1 Li s + 15 5.733840 1 Li px 17 5.673792 1 Li pz + 103 5.674398 6 Li px 105 5.559399 6 Li pz + 104 -5.219260 6 Li py 16 4.787000 1 Li py + 74 2.800612 5 Li px 132 2.811276 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.873710D-02 - MO Center= 4.3D-01, -1.9D-01, 4.1D-01, r^2= 6.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.851998D-02 + MO Center= 3.1D-01, -1.8D-01, 2.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.766573 6 Li pz 15 3.607473 1 Li px - 103 -3.528109 6 Li px 17 -3.483223 1 Li pz - 74 3.413029 5 Li px 134 -3.406344 7 Li pz - 73 -2.902755 5 Li s 131 2.872613 7 Li s - 132 -1.790376 7 Li px 76 1.704361 5 Li pz + 105 3.904695 6 Li pz 15 3.660043 1 Li px + 103 -3.568935 6 Li px 17 -3.442406 1 Li pz + 74 3.154063 5 Li px 134 -3.162411 7 Li pz + 132 -2.113395 7 Li px 76 2.014501 5 Li pz + 73 -1.712423 5 Li s 131 1.691376 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.860713D-02 - MO Center= -6.4D-02, -1.8D+00, -6.6D-02, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.843195D-02 + MO Center= -7.1D-02, -1.8D+00, -6.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.360393 6 Li s 14 23.109493 1 Li s - 103 5.398910 6 Li px 15 5.247992 1 Li px - 17 5.268310 1 Li pz 105 5.244764 6 Li pz - 16 -2.693723 1 Li py 104 2.331276 6 Li py - 12 1.354444 1 Li py 100 -1.247884 6 Li py + 102 -22.763954 6 Li s 14 22.530401 1 Li s + 103 5.369609 6 Li px 17 5.226742 1 Li pz + 15 5.136441 1 Li px 105 5.117257 6 Li pz + 16 -2.749413 1 Li py 104 2.395991 6 Li py + 12 1.341599 1 Li py 100 -1.238933 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.834831D-02 - MO Center= -4.8D-01, 6.9D-02, -4.6D-01, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.783512D-02 + MO Center= -3.4D-01, -5.4D-01, -3.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.182217 5 Li s 131 -15.193962 7 Li s - 76 4.583498 5 Li pz 132 -4.514972 7 Li px - 134 3.438214 7 Li pz 74 -3.334248 5 Li px - 13 1.427994 1 Li pz 11 -1.393926 1 Li px - 103 -1.083579 6 Li px 75 -1.057910 5 Li py + 73 10.164738 5 Li s 131 -10.165271 7 Li s + 76 3.777956 5 Li pz 132 -3.724240 7 Li px + 134 2.893406 7 Li pz 74 -2.828432 5 Li px + 69 1.436301 5 Li s 127 -1.438522 7 Li s + 13 1.391730 1 Li pz 11 -1.364448 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.678584D-02 - MO Center= 2.5D-02, 2.2D+00, 4.1D-02, r^2= 9.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.607959D-02 + MO Center= 3.6D-02, 2.9D+00, 4.8D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.847232 5 Li s 131 -24.832065 7 Li s - 75 -5.728699 5 Li py 133 5.692668 7 Li py - 17 3.998471 1 Li pz 15 -3.951821 1 Li px - 105 3.686050 6 Li pz 103 -3.641316 6 Li px - 134 3.493221 7 Li pz 74 -3.410788 5 Li px + 73 27.433605 5 Li s 131 -27.398475 7 Li s + 75 -5.814608 5 Li py 133 5.767087 7 Li py + 134 4.178394 7 Li pz 74 -4.088025 5 Li px + 76 3.904624 5 Li pz 17 3.866702 1 Li pz + 132 -3.863805 7 Li px 15 -3.817788 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.390698D-02 - MO Center= -1.1D-01, -1.5D+00, -1.2D-01, r^2= 8.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.353911D-02 + MO Center= -1.3D-01, -1.9D+00, -1.4D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.532501 1 Li s 73 -14.344106 5 Li s - 131 -14.339014 7 Li s 102 12.514432 6 Li s - 16 3.682901 1 Li py 104 3.387087 6 Li py - 69 -3.350250 5 Li s 127 -3.348204 7 Li s - 15 2.893771 1 Li px 17 2.864028 1 Li pz + 14 18.173414 1 Li s 73 -16.159983 5 Li s + 131 -16.144252 7 Li s 102 14.518432 6 Li s + 16 4.028789 1 Li py 104 3.782029 6 Li py + 15 3.062287 1 Li px 17 3.032427 1 Li pz + 69 -3.000439 5 Li s 127 -2.999345 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.333373D-02 - MO Center= -2.1D-02, 1.2D+00, -1.9D-02, r^2= 8.0D+01 + Vector 39 Occ=0.000000D+00 E=-2.265484D-02 + MO Center= -3.0D-02, 1.5D+00, -1.2D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.219378 6 Li s 73 -15.933221 5 Li s - 131 -15.918668 7 Li s 14 13.842590 1 Li s - 10 -4.486548 1 Li s 104 3.646565 6 Li py - 98 -3.444789 6 Li s 69 3.369056 5 Li s - 127 3.359312 7 Li s 16 3.037213 1 Li py + 102 17.200421 6 Li s 73 -14.262219 5 Li s + 131 -14.305674 7 Li s 14 11.530122 1 Li s + 10 -4.376660 1 Li s 69 3.703154 5 Li s + 127 3.695458 7 Li s 104 3.303986 6 Li py + 98 -3.191991 6 Li s 76 -2.913874 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.934589D-02 - MO Center= 3.2D-02, -7.3D-01, 2.7D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.920363D-02 + MO Center= 3.7D-02, -7.5D-01, 3.2D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.685387 6 Li s 14 56.366677 1 Li s - 98 -9.844767 6 Li s 10 9.164788 1 Li s - 15 8.138255 1 Li px 103 8.137621 6 Li px - 17 8.031395 1 Li pz 105 7.982097 6 Li pz - 104 -4.842202 6 Li py 16 4.351358 1 Li py + 14 57.132887 1 Li s 102 -57.323007 6 Li s + 98 -9.857937 6 Li s 10 9.143195 1 Li s + 15 8.252013 1 Li px 103 8.235669 6 Li px + 17 8.142770 1 Li pz 105 8.077748 6 Li pz + 104 -4.888939 6 Li py 16 4.420181 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.638623D-02 + Vector 41 Occ=0.000000D+00 E=-1.626863D-02 MO Center= -2.2D-02, -2.3D+00, -3.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.686327 1 Li s 73 -12.286056 5 Li s - 131 -12.253887 7 Li s 102 9.626989 6 Li s - 69 -4.197743 5 Li s 127 -4.198620 7 Li s - 10 3.835865 1 Li s 98 2.827271 6 Li s - 12 2.788292 1 Li py 100 2.717599 6 Li py + 14 15.659751 1 Li s 73 -12.251363 5 Li s + 131 -12.220535 7 Li s 102 9.583235 6 Li s + 69 -4.131882 5 Li s 127 -4.132983 7 Li s + 10 3.817505 1 Li s 98 2.812451 6 Li s + 12 2.771008 1 Li py 100 2.699489 6 Li py - Vector 42 Occ=0.000000D+00 E= 1.112972D-03 - MO Center= 7.7D-02, 6.8D-01, 8.8D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.190431D-03 + MO Center= 7.8D-02, 6.7D-01, 8.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.354752 7 Li s 73 3.316680 5 Li s - 98 -2.830526 6 Li s 102 -2.559271 6 Li s - 14 -2.539084 1 Li s 10 -2.325424 1 Li s - 43 -2.261854 3 H s 150 -2.098483 8 H s - 33 1.452338 2 H s 53 1.447027 4 H s + 131 3.309846 7 Li s 73 3.273093 5 Li s + 98 -2.838597 6 Li s 14 -2.497805 1 Li s + 102 -2.508131 6 Li s 10 -2.336514 1 Li s + 43 -2.271804 3 H s 150 -2.107194 8 H s + 33 1.465364 2 H s 53 1.460282 4 H s - Vector 43 Occ=0.000000D+00 E= 4.936168D-03 - MO Center= 5.6D-02, -2.6D-01, 5.2D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.003662D-03 + MO Center= 5.4D-02, -2.5D-01, 5.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.313936 5 Li s 131 -1.236605 7 Li s - 70 -0.844185 5 Li px 130 0.832462 7 Li pz - 15 -0.826848 1 Li px 17 0.827478 1 Li pz - 101 0.775330 6 Li pz 99 -0.766154 6 Li px - 128 0.694408 7 Li px 11 0.685126 1 Li px + 73 1.319392 5 Li s 131 -1.244149 7 Li s + 70 -0.844473 5 Li px 130 0.832915 7 Li pz + 15 -0.825365 1 Li px 17 0.826036 1 Li pz + 101 0.776222 6 Li pz 99 -0.766899 6 Li px + 128 0.693276 7 Li px 11 0.684932 1 Li px - Vector 44 Occ=0.000000D+00 E= 6.241124D-03 - MO Center= -5.6D-02, 7.7D-01, -6.2D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 6.381418D-03 + MO Center= -5.7D-02, 7.9D-01, -6.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.780462 1 Li s 73 -6.620710 5 Li s - 131 -6.506620 7 Li s 102 5.800629 6 Li s - 43 2.320938 3 H s 150 2.284985 8 H s - 75 1.968854 5 Li py 71 -1.952059 5 Li py - 129 -1.959613 7 Li py 133 1.939002 7 Li py + 14 6.873651 1 Li s 73 -6.709328 5 Li s + 131 -6.600518 7 Li s 102 5.894683 6 Li s + 43 2.309729 3 H s 150 2.273492 8 H s + 75 1.991376 5 Li py 133 1.962810 7 Li py + 71 -1.952283 5 Li py 129 -1.959919 7 Li py - Vector 45 Occ=0.000000D+00 E= 7.757396D-03 - MO Center= -8.0D-02, -2.0D-01, -7.4D-02, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.825654D-03 + MO Center= -8.0D-02, -2.1D-01, -7.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.652774 5 Li s 131 -16.655903 7 Li s - 33 -3.912957 2 H s 53 3.894070 4 H s - 75 -2.657530 5 Li py 133 2.644910 7 Li py - 105 2.206259 6 Li pz 103 -2.185346 6 Li px - 17 2.136124 1 Li pz 15 -2.113571 1 Li px + 73 16.623232 5 Li s 131 -16.623451 7 Li s + 33 -3.946815 2 H s 53 3.928779 4 H s + 75 -2.629083 5 Li py 133 2.615561 7 Li py + 105 2.197637 6 Li pz 103 -2.176316 6 Li px + 17 2.127256 1 Li pz 15 -2.104968 1 Li px - Vector 46 Occ=0.000000D+00 E= 9.308207D-03 - MO Center= -1.1D-03, 8.2D-01, 9.7D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 9.448889D-03 + MO Center= -1.1D-04, 8.3D-01, 9.8D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.258825 5 Li s 127 -3.249277 7 Li s - 73 -2.125460 5 Li s 131 2.127358 7 Li s - 53 -1.606128 4 H s 33 1.594114 2 H s - 72 1.422784 5 Li pz 130 1.416363 7 Li pz - 70 -1.396366 5 Li px 128 -1.396495 7 Li px + 69 3.245367 5 Li s 127 -3.235747 7 Li s + 73 -1.847186 5 Li s 131 1.853142 7 Li s + 53 -1.534734 4 H s 33 1.523400 2 H s + 72 1.450554 5 Li pz 130 1.441428 7 Li pz + 70 -1.421305 5 Li px 128 -1.423755 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.055444D-02 - MO Center= 7.0D-03, -9.1D-01, 8.1D-06, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.064178D-02 + MO Center= 6.1D-03, -9.1D-01, -1.1D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.118609 1 Li s 98 -7.039806 6 Li s - 11 2.806083 1 Li px 99 2.808927 6 Li px - 13 2.761036 1 Li pz 101 2.747789 6 Li pz - 100 -1.546771 6 Li py 12 1.319937 1 Li py - 43 1.242470 3 H s 102 1.055599 6 Li s + 10 7.104259 1 Li s 98 -7.025014 6 Li s + 11 2.800076 1 Li px 99 2.802545 6 Li px + 13 2.755090 1 Li pz 101 2.741446 6 Li pz + 100 -1.546278 6 Li py 12 1.319659 1 Li py + 43 1.240559 3 H s 102 1.196420 6 Li s - Vector 48 Occ=0.000000D+00 E= 1.895924D-02 + Vector 48 Occ=0.000000D+00 E= 1.899628D-02 MO Center= -1.5D-02, -1.8D-01, -1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.372836 1 Li s 102 12.349927 6 Li s - 73 -11.785679 5 Li s 131 -11.755982 7 Li s - 69 -7.121137 5 Li s 127 -7.125239 7 Li s - 33 3.771341 2 H s 53 3.784886 4 H s - 16 2.846702 1 Li py 150 2.859782 8 H s + 14 13.434785 1 Li s 102 12.404704 6 Li s + 73 -11.844943 5 Li s 131 -11.814268 7 Li s + 69 -7.134844 5 Li s 127 -7.138620 7 Li s + 33 3.768036 2 H s 53 3.781170 4 H s + 16 2.860068 1 Li py 150 2.869086 8 H s - Vector 49 Occ=0.000000D+00 E= 2.943325D-02 - MO Center= 4.8D-02, -8.5D-01, 4.7D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.948742D-02 + MO Center= 4.8D-02, -8.4D-01, 4.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.733927 5 Li s 131 -13.782018 7 Li s - 33 4.293147 2 H s 53 -4.264857 4 H s - 69 -3.619897 5 Li s 127 3.624393 7 Li s - 75 -2.066591 5 Li py 133 2.054532 7 Li py - 105 1.972321 6 Li pz 103 -1.945091 6 Li px + 73 13.820920 5 Li s 131 -13.868740 7 Li s + 33 4.287684 2 H s 53 -4.259428 4 H s + 69 -3.616745 5 Li s 127 3.622183 7 Li s + 75 -2.078071 5 Li py 133 2.065808 7 Li py + 105 1.982204 6 Li pz 103 -1.955001 6 Li px - Vector 50 Occ=0.000000D+00 E= 3.179203D-02 - MO Center= 2.6D-01, -3.0D-01, 2.5D-01, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 3.181363D-02 + MO Center= 2.6D-01, -3.1D-01, 2.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.386095 6 Li s 73 -7.709889 5 Li s - 131 -7.680859 7 Li s 98 -7.318155 6 Li s - 10 -5.661500 1 Li s 69 5.332308 5 Li s - 127 5.324266 7 Li s 14 4.897902 1 Li s - 33 4.749867 2 H s 53 4.750562 4 H s + 102 10.398690 6 Li s 73 -7.770647 5 Li s + 131 -7.739716 7 Li s 98 -7.293045 6 Li s + 10 -5.707286 1 Li s 69 5.331064 5 Li s + 127 5.322669 7 Li s 14 5.005283 1 Li s + 33 4.766190 2 H s 53 4.767366 4 H s - Vector 51 Occ=0.000000D+00 E= 3.345393D-02 - MO Center= -1.9D-01, 1.2D+00, -1.8D-01, r^2= 2.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.348206D-02 + MO Center= -1.9D-01, 1.3D+00, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.967922 1 Li s 43 -7.054800 3 H s - 102 -5.513462 6 Li s 150 5.174792 8 H s - 10 -4.084315 1 Li s 69 2.521050 5 Li s - 127 2.493346 7 Li s 42 1.953582 3 H s - 149 -1.921445 8 H s 53 1.900045 4 H s + 14 8.911395 1 Li s 43 -7.076820 3 H s + 102 -5.528405 6 Li s 150 5.224003 8 H s + 10 -3.977197 1 Li s 69 2.486074 5 Li s + 127 2.458665 7 Li s 42 1.962569 3 H s + 149 -1.931456 8 H s 53 1.873142 4 H s - Vector 52 Occ=0.000000D+00 E= 3.719730D-02 - MO Center= -2.4D-02, 4.4D-01, 5.1D-03, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.725684D-02 + MO Center= -2.5D-02, 4.4D-01, 5.0D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.053215 1 Li s 102 -10.666564 6 Li s - 10 -9.070851 1 Li s 98 8.865429 6 Li s - 150 -3.232531 8 H s 43 3.157853 3 H s - 100 2.584860 6 Li py 12 -2.544054 1 Li py - 16 2.265792 1 Li py 104 -2.251503 6 Li py + 14 11.185417 1 Li s 102 -10.810904 6 Li s + 10 -9.073032 1 Li s 98 8.863291 6 Li s + 150 -3.183873 8 H s 43 3.106599 3 H s + 100 2.583459 6 Li py 12 -2.544574 1 Li py + 16 2.287007 1 Li py 104 -2.275871 6 Li py - Vector 53 Occ=0.000000D+00 E= 3.844889D-02 - MO Center= 1.2D-02, -4.0D-01, -2.4D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.851527D-02 + MO Center= 1.4D-02, -4.0D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.124710 1 Li px 17 -2.132842 1 Li pz - 105 2.125763 6 Li pz 103 -2.069389 6 Li px - 101 -1.790261 6 Li pz 99 1.749388 6 Li px - 11 -1.713905 1 Li px 13 1.712027 1 Li pz - 74 1.632793 5 Li px 134 -1.582094 7 Li pz + 15 2.130364 1 Li px 17 -2.138271 1 Li pz + 105 2.134628 6 Li pz 103 -2.077982 6 Li px + 101 -1.792287 6 Li pz 99 1.751382 6 Li px + 11 -1.712638 1 Li px 13 1.710837 1 Li pz + 74 1.639089 5 Li px 134 -1.587974 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.094612D-02 + Vector 54 Occ=0.000000D+00 E= 4.098606D-02 MO Center= -1.0D-01, -9.7D-01, -1.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.774334 5 Li s 127 -2.777626 7 Li s - 71 -1.782808 5 Li py 129 1.775094 7 Li py - 13 1.600732 1 Li pz 11 -1.574546 1 Li px - 101 1.403569 6 Li pz 99 -1.380223 6 Li px - 131 -1.384197 7 Li s 73 1.362075 5 Li s + 69 2.779955 5 Li s 127 -2.783025 7 Li s + 71 -1.785137 5 Li py 129 1.777378 7 Li py + 13 1.604013 1 Li pz 11 -1.577889 1 Li px + 101 1.404224 6 Li pz 99 -1.380839 6 Li px + 131 -1.342125 7 Li s 73 1.319158 5 Li s - Vector 55 Occ=0.000000D+00 E= 4.650642D-02 - MO Center= -6.3D-02, -2.0D+00, -7.1D-02, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.656371D-02 + MO Center= -6.3D-02, -2.0D+00, -7.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.471323 1 Li s 102 -31.616965 6 Li s - 98 6.892621 6 Li s 10 -6.543519 1 Li s - 15 5.223487 1 Li px 103 5.209285 6 Li px - 17 5.149904 1 Li pz 105 5.122758 6 Li pz - 99 -1.435412 6 Li px 101 -1.412540 6 Li pz + 14 31.593561 1 Li s 102 -31.742348 6 Li s + 98 6.894839 6 Li s 10 -6.549766 1 Li s + 15 5.243907 1 Li px 103 5.229761 6 Li px + 17 5.170154 1 Li pz 105 5.143085 6 Li pz + 99 -1.435544 6 Li px 101 -1.412713 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.259800D-02 - MO Center= -6.8D-02, -1.3D+00, -7.2D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.263057D-02 + MO Center= -6.8D-02, -1.3D+00, -7.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.490721 1 Li s 73 -9.769144 5 Li s - 131 -9.763557 7 Li s 102 9.648740 6 Li s - 69 9.101648 5 Li s 127 9.098064 7 Li s - 10 -6.422072 1 Li s 98 -5.922794 6 Li s - 33 -4.613565 2 H s 53 -4.603737 4 H s + 14 10.537878 1 Li s 73 -9.828002 5 Li s + 131 -9.821329 7 Li s 102 9.720362 6 Li s + 69 9.097287 5 Li s 127 9.093856 7 Li s + 10 -6.421257 1 Li s 98 -5.927778 6 Li s + 33 -4.612459 2 H s 53 -4.602319 4 H s - Vector 57 Occ=0.000000D+00 E= 6.340970D-02 - MO Center= 6.4D-04, 5.2D-01, 4.9D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.352033D-02 + MO Center= 6.9D-04, 5.3D-01, 5.0D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.418422 5 Li s 131 -14.400492 7 Li s - 69 -5.711838 5 Li s 127 5.717460 7 Li s - 33 -4.908197 2 H s 53 4.912459 4 H s - 134 2.597411 7 Li pz 74 -2.550582 5 Li px - 76 2.492719 5 Li pz 132 -2.468622 7 Li px + 73 14.516963 5 Li s 131 -14.498628 7 Li s + 69 -5.715842 5 Li s 127 5.721536 7 Li s + 33 -4.908354 2 H s 53 4.913029 4 H s + 134 2.615964 7 Li pz 74 -2.568695 5 Li px + 76 2.512689 5 Li pz 132 -2.488364 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.968473D-02 - MO Center= 5.0D-03, -1.6D-02, 3.1D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.972588D-02 + MO Center= 5.1D-03, -1.6D-02, 3.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.443380 1 Li s 69 -3.968739 5 Li s - 98 3.925226 6 Li s 127 -3.942149 7 Li s - 33 -2.961868 2 H s 53 -2.944492 4 H s - 43 1.781534 3 H s 100 1.783005 6 Li py - 12 1.715962 1 Li py 130 1.657588 7 Li pz + 10 4.456715 1 Li s 69 -3.994547 5 Li s + 127 -3.967398 7 Li s 98 3.940388 6 Li s + 33 -2.950686 2 H s 53 -2.932977 4 H s + 43 1.789750 3 H s 100 1.789536 6 Li py + 12 1.722391 1 Li py 130 1.664935 7 Li pz - Vector 59 Occ=0.000000D+00 E= 7.674823D-02 - MO Center= -3.2D-02, -5.5D-01, -3.4D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.677676D-02 + MO Center= -3.2D-02, -5.5D-01, -3.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.989188 6 Li s 73 -7.791712 5 Li s - 131 -7.779121 7 Li s 14 7.481855 1 Li s - 69 -5.602155 5 Li s 127 -5.601471 7 Li s - 33 4.645639 2 H s 53 4.646472 4 H s - 104 1.797341 6 Li py 43 1.781708 3 H s + 102 9.028985 6 Li s 73 -7.812401 5 Li s + 131 -7.799924 7 Li s 14 7.484820 1 Li s + 69 -5.596091 5 Li s 127 -5.595327 7 Li s + 33 4.650824 2 H s 53 4.651727 4 H s + 104 1.805109 6 Li py 43 1.778716 3 H s - Vector 60 Occ=0.000000D+00 E= 7.805151D-02 - MO Center= 5.8D-03, -7.2D-01, 1.5D-03, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 7.806281D-02 + MO Center= 6.2D-03, -7.2D-01, 1.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.200846 1 Li s 102 -23.694051 6 Li s - 98 -4.827171 6 Li s 10 4.645706 1 Li s - 15 3.144175 1 Li px 17 3.111031 1 Li pz - 103 2.994766 6 Li px 105 2.937205 6 Li pz - 104 -2.583855 6 Li py 16 2.521666 1 Li py + 14 24.287349 1 Li s 102 -23.769481 6 Li s + 98 -4.819459 6 Li s 10 4.638247 1 Li s + 15 3.156653 1 Li px 17 3.123260 1 Li pz + 103 3.005061 6 Li px 105 2.947223 6 Li pz + 104 -2.590929 6 Li py 16 2.530562 1 Li py - Vector 61 Occ=0.000000D+00 E= 1.294797D-01 + Vector 61 Occ=0.000000D+00 E= 1.295076D-01 MO Center= -1.3D-02, -2.3D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.900187 1 Li s 73 -2.720117 5 Li s - 131 -2.712636 7 Li s 102 2.409101 6 Li s - 69 1.313935 5 Li s 127 1.312732 7 Li s - 6 -1.074817 1 Li s 94 -1.067886 6 Li s - 85 -0.952705 5 Li dxz 143 -0.954026 7 Li dxz + 14 2.901570 1 Li s 73 -2.725233 5 Li s + 131 -2.718322 7 Li s 102 2.418351 6 Li s + 69 1.320598 5 Li s 127 1.319476 7 Li s + 6 -1.074751 1 Li s 94 -1.067857 6 Li s + 85 -0.952579 5 Li dxz 143 -0.953895 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.316848D-01 + Vector 62 Occ=0.000000D+00 E= 1.316838D-01 MO Center= -4.2D-03, 5.9D-01, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.611837 5 Li dxy 145 -0.604708 7 Li dyz - 142 -0.600673 7 Li dxy 87 0.583863 5 Li dyz - 88 0.485275 5 Li dzz 141 -0.483344 7 Li dxx - 83 -0.458323 5 Li dxx 146 0.453872 7 Li dzz - 29 -0.198521 1 Li dzz 24 0.196917 1 Li dxx + 84 0.611876 5 Li dxy 145 -0.604722 7 Li dyz + 142 -0.600695 7 Li dxy 87 0.583865 5 Li dyz + 88 0.485234 5 Li dzz 141 -0.483323 7 Li dxx + 83 -0.458299 5 Li dxx 146 0.453830 7 Li dzz + 29 -0.198543 1 Li dzz 24 0.196906 1 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.467764D-01 + Vector 63 Occ=0.000000D+00 E= 1.467727D-01 MO Center= -2.3D-02, -5.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.153940 8 H s 43 2.071024 3 H s - 14 1.528795 1 Li s 102 -1.269686 6 Li s - 98 1.227783 6 Li s 10 -0.914166 1 Li s - 149 -0.779270 8 H s 42 0.726298 3 H s - 27 -0.689482 1 Li dyy 115 0.652623 6 Li dyy + 150 -2.153844 8 H s 43 2.070794 3 H s + 14 1.533292 1 Li s 102 -1.274045 6 Li s + 98 1.227518 6 Li s 10 -0.914346 1 Li s + 149 -0.779190 8 H s 42 0.726201 3 H s + 27 -0.689393 1 Li dyy 115 0.652571 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.515848D-01 - MO Center= 6.1D-03, 1.8D-01, 9.0D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.515824D-01 + MO Center= 6.1D-03, 1.8D-01, 9.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.342907 2 H s 53 -3.335640 4 H s - 73 -1.196390 5 Li s 131 1.195160 7 Li s - 69 1.086241 5 Li s 127 -1.091541 7 Li s - 85 -0.717059 5 Li dxz 143 0.710863 7 Li dxz - 87 0.604130 5 Li dyz 142 -0.600431 7 Li dxy + 33 3.343065 2 H s 53 -3.335799 4 H s + 73 -1.198252 5 Li s 131 1.196992 7 Li s + 69 1.086429 5 Li s 127 -1.091725 7 Li s + 85 -0.716956 5 Li dxz 143 0.710760 7 Li dxz + 87 0.604137 5 Li dyz 142 -0.600469 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.545045D-01 + Vector 65 Occ=0.000000D+00 E= 1.544984D-01 MO Center= -5.8D-02, -5.6D-01, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.604856 1 Li dyz 25 0.593851 1 Li dxy - 116 0.562764 6 Li dyz 113 -0.554699 6 Li dxy - 84 0.539459 5 Li dxy 145 -0.527278 7 Li dyz - 142 -0.449254 7 Li dxy 87 0.443558 5 Li dyz - 9 0.440375 1 Li pz 7 -0.433248 1 Li px + 28 -0.604897 1 Li dyz 25 0.593892 1 Li dxy + 116 0.562777 6 Li dyz 113 -0.554713 6 Li dxy + 84 0.539448 5 Li dxy 145 -0.527262 7 Li dyz + 142 -0.449168 7 Li dxy 87 0.443472 5 Li dyz + 9 0.440318 1 Li pz 7 -0.433194 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.756304D-01 + Vector 66 Occ=0.000000D+00 E= 1.756275D-01 MO Center= 2.8D-02, -3.8D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.168465 2 H s 53 -2.169832 4 H s - 145 0.600532 7 Li dyz 84 -0.583793 5 Li dxy - 87 0.533601 5 Li dyz 142 -0.532556 7 Li dxy - 32 -0.489788 2 H s 52 0.491213 4 H s - 116 0.482905 6 Li dyz 113 -0.477399 6 Li dxy + 33 2.168314 2 H s 53 -2.169697 4 H s + 145 0.600538 7 Li dyz 84 -0.583796 5 Li dxy + 87 0.533599 5 Li dyz 142 -0.532553 7 Li dxy + 32 -0.489827 2 H s 52 0.491249 4 H s + 116 0.482897 6 Li dyz 113 -0.477387 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.892615D-01 - MO Center= 5.0D-03, -6.1D-01, 7.7D-04, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 1.892564D-01 + MO Center= 5.0D-03, -6.1D-01, 7.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.772828 5 Li s 127 -3.772536 7 Li s - 10 3.590892 1 Li s 98 3.496419 6 Li s - 32 -1.400364 2 H s 52 -1.400211 4 H s - 12 1.248637 1 Li py 100 1.243582 6 Li py - 43 1.228290 3 H s 150 0.978059 8 H s + 69 -3.772510 5 Li s 127 -3.772228 7 Li s + 10 3.590955 1 Li s 98 3.496598 6 Li s + 32 -1.399617 2 H s 52 -1.399464 4 H s + 12 1.248683 1 Li py 100 1.243646 6 Li py + 43 1.228217 3 H s 150 0.978035 8 H s - Vector 68 Occ=0.000000D+00 E= 2.117177D-01 - MO Center= -2.7D-02, -1.0D+00, 6.7D-02, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.117222D-01 + MO Center= -2.6D-02, -1.0D+00, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.055665 7 Li s 69 2.719712 5 Li s - 10 -2.263720 1 Li s 98 -2.189874 6 Li s - 53 -1.399248 4 H s 52 1.187784 4 H s - 32 1.127765 2 H s 129 -1.065283 7 Li py - 71 -1.059250 5 Li py 33 -1.037454 2 H s + 127 3.054628 7 Li s 69 2.725516 5 Li s + 10 -2.264895 1 Li s 98 -2.190903 6 Li s + 53 -1.396537 4 H s 52 1.186471 4 H s + 32 1.127663 2 H s 129 -1.065594 7 Li py + 71 -1.059866 5 Li py 33 -1.042527 2 H s - Vector 69 Occ=0.000000D+00 E= 2.121680D-01 - MO Center= 5.8D-02, 5.7D-01, -3.4D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.121818D-01 + MO Center= 5.7D-02, 5.7D-01, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.350856 2 H s 69 -2.248539 5 Li s - 53 -2.130965 4 H s 127 1.765348 7 Li s - 131 1.371172 7 Li s 85 1.360805 5 Li dxz - 73 -1.343388 5 Li s 143 -1.280374 7 Li dxz - 70 1.203279 5 Li px 72 -1.177930 5 Li pz + 33 2.348402 2 H s 69 -2.244372 5 Li s + 53 -2.132531 4 H s 127 1.770803 7 Li s + 85 1.360101 5 Li dxz 131 1.362247 7 Li s + 73 -1.334450 5 Li s 143 -1.281279 7 Li dxz + 70 1.202498 5 Li px 72 -1.177117 5 Li pz - Vector 70 Occ=0.000000D+00 E= 2.165169D-01 + Vector 70 Occ=0.000000D+00 E= 2.165140D-01 MO Center= -5.6D-02, -1.0D+00, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.825021 1 Li dxx 29 -0.819745 1 Li dzz - 112 0.813018 6 Li dxx 117 -0.812479 6 Li dzz - 28 0.428867 1 Li dyz 25 -0.412568 1 Li dxy - 146 -0.331107 7 Li dzz 83 0.327959 5 Li dxx - 128 0.324738 7 Li px 72 -0.321307 5 Li pz + 24 0.824971 1 Li dxx 29 -0.819678 1 Li dzz + 112 0.812997 6 Li dxx 117 -0.812449 6 Li dzz + 28 0.428889 1 Li dyz 25 -0.412571 1 Li dxy + 146 -0.331093 7 Li dzz 83 0.327942 5 Li dxx + 128 0.325081 7 Li px 72 -0.321685 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.270380D-01 - MO Center= 1.2D-03, -4.0D-02, -1.9D-03, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.270386D-01 + MO Center= 7.2D-04, -4.3D-02, -2.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.273439 2 H s 53 3.281041 4 H s - 98 -3.046534 6 Li s 102 2.822586 6 Li s - 32 2.343585 2 H s 52 2.342823 4 H s - 131 -1.388926 7 Li s 73 -1.379733 5 Li s - 94 -1.320704 6 Li s 67 1.246987 5 Li py + 33 3.259965 2 H s 53 3.267654 4 H s + 98 -3.043951 6 Li s 102 2.829259 6 Li s + 32 2.334035 2 H s 52 2.333271 4 H s + 131 -1.386753 7 Li s 73 -1.377471 5 Li s + 94 -1.320698 6 Li s 67 1.241952 5 Li py - Vector 72 Occ=0.000000D+00 E= 2.277641D-01 - MO Center= 2.8D-02, -2.2D-01, 2.5D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.277615D-01 + MO Center= 2.9D-02, -2.1D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.974401 1 Li s 33 2.442426 2 H s - 53 2.431873 4 H s 10 -2.397959 1 Li s - 32 1.689339 2 H s 52 1.688578 4 H s - 6 -1.395966 1 Li s 7 -1.387682 1 Li px - 9 -1.369015 1 Li pz 73 -1.121895 5 Li s + 14 2.978342 1 Li s 33 2.461233 2 H s + 53 2.450681 4 H s 10 -2.405150 1 Li s + 32 1.702415 2 H s 52 1.701668 4 H s + 6 -1.397525 1 Li s 7 -1.387833 1 Li px + 9 -1.369170 1 Li pz 73 -1.132192 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.349933D-01 + Vector 73 Occ=0.000000D+00 E= 2.349874D-01 MO Center= -1.0D-01, -2.1D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.503452 1 Li s 98 -1.541888 6 Li s - 43 -1.083842 3 H s 149 1.071737 8 H s - 42 -1.008230 3 H s 150 0.922994 8 H s - 11 0.872622 1 Li px 13 0.860487 1 Li pz - 102 -0.804683 6 Li s 94 0.723990 6 Li s + 10 2.503712 1 Li s 98 -1.540926 6 Li s + 43 -1.083660 3 H s 149 1.071556 8 H s + 42 -1.008091 3 H s 150 0.922929 8 H s + 11 0.872669 1 Li px 13 0.860532 1 Li pz + 102 -0.804377 6 Li s 94 0.723875 6 Li s - Vector 74 Occ=0.000000D+00 E= 2.622989D-01 - MO Center= -2.5D-03, -2.7D-02, -3.8D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.622997D-01 + MO Center= -2.5D-03, -2.8D-02, -3.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.426322 2 H s 53 2.414538 4 H s - 69 -1.660589 5 Li s 127 -1.665716 7 Li s - 42 1.424330 3 H s 149 1.304957 8 H s - 131 1.242243 7 Li s 73 1.232285 5 Li s - 85 1.138829 5 Li dxz 14 -1.133026 1 Li s + 33 2.426370 2 H s 53 2.414563 4 H s + 69 -1.662104 5 Li s 127 -1.667239 7 Li s + 42 1.423768 3 H s 149 1.304446 8 H s + 131 1.244762 7 Li s 73 1.234491 5 Li s + 14 -1.135100 1 Li s 85 1.138796 5 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.866576D-01 - MO Center= -4.0D-02, -6.9D-01, 9.1D-04, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.866507D-01 + MO Center= -4.0D-02, -6.9D-01, 8.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.420491 5 Li s 127 -3.426748 7 Li s - 131 3.406052 7 Li s 73 -3.327389 5 Li s - 123 -1.624711 7 Li s 65 1.586680 5 Li s - 32 1.393823 2 H s 125 1.346771 7 Li py - 52 -1.304422 4 H s 67 -1.306973 5 Li py + 69 3.420684 5 Li s 127 -3.426987 7 Li s + 131 3.410353 7 Li s 73 -3.331946 5 Li s + 123 -1.623215 7 Li s 65 1.585232 5 Li s + 32 1.392282 2 H s 125 1.345802 7 Li py + 52 -1.302963 4 H s 67 -1.306075 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.884339D-01 + Vector 76 Occ=0.000000D+00 E= 2.884362D-01 MO Center= 3.3D-02, 1.4D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.414161 1 Li s 73 -3.327353 5 Li s - 131 -3.225100 7 Li s 52 -3.160065 4 H s - 32 -3.114425 2 H s 102 2.955665 6 Li s - 67 -1.770055 5 Li py 125 -1.722541 7 Li py - 87 -1.547617 5 Li dyz 84 1.517559 5 Li dxy + 14 3.417352 1 Li s 73 -3.330912 5 Li s + 131 -3.228865 7 Li s 52 -3.160524 4 H s + 32 -3.114965 2 H s 102 2.959689 6 Li s + 67 -1.770043 5 Li py 125 -1.722594 7 Li py + 87 -1.547553 5 Li dyz 84 1.517599 5 Li dxy - Vector 77 Occ=0.000000D+00 E= 2.941480D-01 + Vector 77 Occ=0.000000D+00 E= 2.941422D-01 MO Center= -1.5D-02, -4.0D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.088631 1 Li s 98 -6.021833 6 Li s - 14 -2.688825 1 Li s 102 2.612685 6 Li s - 7 1.426406 1 Li px 9 1.406393 1 Li pz - 95 1.400014 6 Li px 97 1.372950 6 Li pz - 113 1.308857 6 Li dxy 116 1.276805 6 Li dyz + 10 6.087622 1 Li s 98 -6.021055 6 Li s + 14 -2.692575 1 Li s 102 2.617377 6 Li s + 7 1.425425 1 Li px 9 1.405407 1 Li pz + 95 1.399024 6 Li px 97 1.371960 6 Li pz + 113 1.308743 6 Li dxy 116 1.276605 6 Li dyz Vector 78 Occ=0.000000D+00 E= 3.192845D-01 MO Center= 1.0D-01, -1.2D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.101434 7 Li s 73 -5.028054 5 Li s - 32 4.705021 2 H s 52 -4.706012 4 H s - 123 -2.656066 7 Li s 65 2.634536 5 Li s - 67 -2.234712 5 Li py 125 2.235877 7 Li py - 33 2.001564 2 H s 53 -1.994164 4 H s + 131 5.098646 7 Li s 73 -5.026230 5 Li s + 32 4.700950 2 H s 52 -4.701834 4 H s + 123 -2.653384 7 Li s 65 2.632014 5 Li s + 67 -2.232814 5 Li py 125 2.233936 7 Li py + 33 2.000978 2 H s 53 -1.993541 4 H s - Vector 79 Occ=0.000000D+00 E= 3.209831D-01 + Vector 79 Occ=0.000000D+00 E= 3.209758D-01 MO Center= -1.4D-01, -5.4D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.173668 7 Li s 73 -2.058512 5 Li s - 32 1.961398 2 H s 52 -1.965355 4 H s - 123 -1.126727 7 Li s 65 1.099604 5 Li s - 28 -1.012983 1 Li dyz 25 1.006893 1 Li dxy - 24 0.961605 1 Li dxx 29 -0.952863 1 Li dzz + 131 2.186613 7 Li s 73 -2.072377 5 Li s + 32 1.972748 2 H s 52 -1.976542 4 H s + 123 -1.132895 7 Li s 65 1.105926 5 Li s + 28 -1.012114 1 Li dyz 25 1.006076 1 Li dxy + 24 0.963549 1 Li dxx 29 -0.954936 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.228765D-01 - MO Center= 4.6D-02, 1.2D+00, 7.8D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.228905D-01 + MO Center= 4.6D-02, 1.2D+00, 8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.517787 1 Li s 73 -3.374642 5 Li s - 131 -3.167920 7 Li s 102 2.706990 6 Li s - 43 2.135550 3 H s 127 -2.068981 7 Li s - 69 -2.013115 5 Li s 150 1.974028 8 H s - 149 -1.908214 8 H s 42 -1.893477 3 H s + 14 3.519749 1 Li s 73 -3.375208 5 Li s + 131 -3.170565 7 Li s 102 2.708081 6 Li s + 43 2.136053 3 H s 127 -2.069381 7 Li s + 69 -2.014056 5 Li s 150 1.974519 8 H s + 149 -1.908134 8 H s 42 -1.893417 3 H s - Vector 81 Occ=0.000000D+00 E= 3.464719D-01 - MO Center= -1.3D-02, -9.8D-01, -1.8D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.464747D-01 + MO Center= -1.3D-02, -9.8D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.891369 6 Li s 14 12.795639 1 Li s - 10 -3.253829 1 Li s 98 3.176905 6 Li s - 26 -2.895431 1 Li dxz 114 2.900525 6 Li dxz - 7 -2.634716 1 Li px 95 -2.642511 6 Li px - 9 -2.589266 1 Li pz 97 -2.596822 6 Li pz + 102 -12.892611 6 Li s 14 12.796544 1 Li s + 10 -3.254634 1 Li s 98 3.177800 6 Li s + 26 -2.895007 1 Li dxz 114 2.900095 6 Li dxz + 7 -2.633217 1 Li px 95 -2.640996 6 Li px + 9 -2.587814 1 Li pz 97 -2.595355 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.575966D-01 - MO Center= -3.1D-03, 6.6D-01, 2.7D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.576022D-01 + MO Center= -3.0D-03, 6.6D-01, 2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.952816 5 Li s 131 -4.945928 7 Li s - 32 2.177571 2 H s 52 -2.178281 4 H s - 123 2.045882 7 Li s 65 -2.019875 5 Li s - 144 -1.843413 7 Li dyy 86 1.828055 5 Li dyy - 33 1.756038 2 H s 53 -1.740014 4 H s + 73 4.955489 5 Li s 131 -4.948679 7 Li s + 32 2.175363 2 H s 52 -2.176099 4 H s + 123 2.046622 7 Li s 65 -2.020720 5 Li s + 144 -1.843207 7 Li dyy 86 1.827916 5 Li dyy + 33 1.755788 2 H s 53 -1.739811 4 H s - Vector 83 Occ=0.000000D+00 E= 3.612986D-01 + Vector 83 Occ=0.000000D+00 E= 3.613035D-01 MO Center= 4.1D-02, 1.6D+00, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.312840 5 Li s 127 4.298768 7 Li s - 65 2.908395 5 Li s 123 2.888805 7 Li s - 43 -2.365825 3 H s 150 -2.245610 8 H s - 98 -2.164741 6 Li s 10 -1.959066 1 Li s - 149 1.814785 8 H s 42 1.750071 3 H s + 69 4.312677 5 Li s 127 4.298672 7 Li s + 65 2.908400 5 Li s 123 2.888910 7 Li s + 43 -2.365924 3 H s 150 -2.245600 8 H s + 98 -2.164483 6 Li s 10 -1.958777 1 Li s + 149 1.814583 8 H s 42 1.749968 3 H s - Vector 84 Occ=0.000000D+00 E= 3.863153D-01 + Vector 84 Occ=0.000000D+00 E= 3.863276D-01 MO Center= -4.1D-02, -1.1D+00, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.803116 1 Li s 102 -15.767046 6 Li s - 15 2.031869 1 Li px 17 2.007477 1 Li pz - 103 1.989887 6 Li px 105 1.949005 6 Li pz - 7 -1.907062 1 Li px 95 -1.890992 6 Li px - 9 -1.877637 1 Li pz 97 -1.862390 6 Li pz + 14 15.820532 1 Li s 102 -15.784862 6 Li s + 15 2.034486 1 Li px 17 2.010047 1 Li pz + 103 1.992462 6 Li px 105 1.951520 6 Li pz + 7 -1.908051 1 Li px 95 -1.891976 6 Li px + 9 -1.878615 1 Li pz 97 -1.863375 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.915111D-01 - MO Center= -7.5D-02, -1.0D+00, -5.4D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.915193D-01 + MO Center= -7.5D-02, -1.0D+00, -5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.500983 1 Li s 102 5.091852 6 Li s - 73 -5.002851 5 Li s 131 -4.945316 7 Li s - 6 -2.537560 1 Li s 94 -2.389384 6 Li s - 10 -1.779672 1 Li s 98 -1.644156 6 Li s - 67 -1.597502 5 Li py 125 -1.605095 7 Li py + 14 5.503652 1 Li s 102 5.095263 6 Li s + 73 -5.005017 5 Li s 131 -4.949090 7 Li s + 6 -2.537600 1 Li s 94 -2.390003 6 Li s + 10 -1.780846 1 Li s 98 -1.645680 6 Li s + 67 -1.597607 5 Li py 125 -1.604634 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.928687D-01 - MO Center= 2.6D-02, -1.4D-01, 3.4D-03, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.928776D-01 + MO Center= 2.5D-02, -1.4D-01, 4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.773875 7 Li s 73 4.714563 5 Li s - 52 -1.504775 4 H s 32 1.495845 2 H s - 67 -0.948824 5 Li py 75 -0.940081 5 Li py - 133 0.940926 7 Li py 125 0.935980 7 Li py - 127 0.923633 7 Li s 65 -0.916223 5 Li s + 131 -4.777262 7 Li s 73 4.720728 5 Li s + 52 -1.504973 4 H s 32 1.496535 2 H s + 67 -0.948450 5 Li py 75 -0.941354 5 Li py + 133 0.941824 7 Li py 125 0.936596 7 Li py + 127 0.924199 7 Li s 65 -0.916067 5 Li s - Vector 87 Occ=0.000000D+00 E= 4.045855D-01 + Vector 87 Occ=0.000000D+00 E= 4.045913D-01 MO Center= -4.1D-02, 6.2D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.861508 7 Li px 68 0.840703 5 Li pz - 66 0.809790 5 Li px 126 -0.800070 7 Li pz - 120 0.661884 7 Li px 64 -0.642424 5 Li pz - 62 -0.612734 5 Li px 122 0.601766 7 Li pz - 72 -0.533773 5 Li pz 128 0.532482 7 Li px + 124 -0.861395 7 Li px 68 0.840567 5 Li pz + 66 0.809699 5 Li px 126 -0.799978 7 Li pz + 120 0.661862 7 Li px 64 -0.642358 5 Li pz + 62 -0.612757 5 Li px 122 0.601764 7 Li pz + 72 -0.533864 5 Li pz 128 0.532502 7 Li px - Vector 88 Occ=0.000000D+00 E= 4.060397D-01 + Vector 88 Occ=0.000000D+00 E= 4.060409D-01 MO Center= 4.7D-01, -7.8D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.691522 6 Li s 98 3.538786 6 Li s - 69 -3.300201 5 Li s 127 -3.295704 7 Li s - 102 -2.425917 6 Li s 115 -2.028967 6 Li dyy - 112 -1.892873 6 Li dxx 117 -1.897661 6 Li dzz - 52 -1.568479 4 H s 32 -1.560397 2 H s + 94 3.693021 6 Li s 98 3.539426 6 Li s + 69 -3.297926 5 Li s 127 -3.293130 7 Li s + 102 -2.429018 6 Li s 115 -2.029660 6 Li dyy + 112 -1.893737 6 Li dxx 117 -1.898530 6 Li dzz + 52 -1.568193 4 H s 32 -1.560077 2 H s - Vector 89 Occ=0.000000D+00 E= 4.064750D-01 + Vector 89 Occ=0.000000D+00 E= 4.064757D-01 MO Center= -4.2D-01, -1.4D+00, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.763338 1 Li s 10 3.517733 1 Li s - 14 -2.534730 1 Li s 24 -2.090716 1 Li dxx - 29 -2.089553 1 Li dzz 27 -2.054184 1 Li dyy - 94 -1.864208 6 Li s 98 -1.527062 6 Li s - 102 1.424575 6 Li s 69 -1.352791 5 Li s + 6 3.764866 1 Li s 10 3.518827 1 Li s + 14 -2.540390 1 Li s 24 -2.091185 1 Li dxx + 29 -2.090049 1 Li dzz 27 -2.054884 1 Li dyy + 94 -1.861363 6 Li s 98 -1.524144 6 Li s + 102 1.426145 6 Li s 69 -1.355029 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.184005D-01 + Vector 90 Occ=0.000000D+00 E= 4.184130D-01 MO Center= -2.4D-02, -7.4D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.332815 2 H s 52 -3.326455 4 H s - 9 -1.801711 1 Li pz 97 -1.802960 6 Li pz - 7 1.769813 1 Li px 95 1.771580 6 Li px - 131 -1.450792 7 Li s 73 1.430108 5 Li s - 53 0.890007 4 H s 33 -0.884552 2 H s + 32 3.332534 2 H s 52 -3.326235 4 H s + 9 -1.801515 1 Li pz 97 -1.802771 6 Li pz + 7 1.769614 1 Li px 95 1.771344 6 Li px + 131 -1.452779 7 Li s 73 1.432096 5 Li s + 53 0.889782 4 H s 33 -0.884276 2 H s - Vector 91 Occ=0.000000D+00 E= 4.238199D-01 - MO Center= -3.6D-02, 1.7D+00, -2.8D-02, r^2= 7.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.238524D-01 + MO Center= -3.7D-02, 1.7D+00, -2.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.522950 3 H s 149 -4.158990 8 H s - 102 -3.773727 6 Li s 43 -3.661750 3 H s - 150 3.519371 8 H s 14 2.430802 1 Li s - 41 -1.049148 3 H s 148 0.984060 8 H s - 10 -0.834722 1 Li s 98 0.789876 6 Li s + 42 4.519802 3 H s 149 -4.151531 8 H s + 102 -3.786894 6 Li s 43 -3.654748 3 H s + 150 3.516600 8 H s 14 2.422524 1 Li s + 41 -1.048062 3 H s 148 0.982560 8 H s + 10 -0.827591 1 Li s 98 0.794460 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.253369D-01 - MO Center= 8.7D-02, -7.8D-01, 8.2D-02, r^2= 9.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.253380D-01 + MO Center= 8.8D-02, -7.7D-01, 8.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.570482 1 Li s 73 -2.149256 5 Li s - 131 -2.137428 7 Li s 69 1.884449 5 Li s - 127 1.884132 7 Li s 102 1.698640 6 Li s - 149 -1.480263 8 H s 10 -1.291420 1 Li s - 43 -1.285168 3 H s 52 1.112503 4 H s + 14 2.584140 1 Li s 73 -2.147701 5 Li s + 131 -2.136019 7 Li s 69 1.883682 5 Li s + 127 1.883367 7 Li s 102 1.681973 6 Li s + 149 -1.500149 8 H s 43 -1.302135 3 H s + 10 -1.294774 1 Li s 52 1.111436 4 H s - Vector 93 Occ=0.000000D+00 E= 4.523432D-01 - MO Center= -1.5D-01, -3.1D-02, -1.5D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.523578D-01 + MO Center= -1.5D-01, -3.0D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.903727 6 Li s 14 4.488539 1 Li s - 8 -1.846867 1 Li py 26 1.610382 1 Li dxz - 114 -1.542583 6 Li dxz 43 -1.494005 3 H s - 96 1.493371 6 Li py 150 1.347813 8 H s - 66 -1.101272 5 Li px 126 -1.083952 7 Li pz + 102 -4.907057 6 Li s 14 4.491279 1 Li s + 8 -1.846231 1 Li py 26 1.609971 1 Li dxz + 114 -1.542224 6 Li dxz 43 -1.495065 3 H s + 96 1.492965 6 Li py 150 1.348883 8 H s + 66 -1.100949 5 Li px 126 -1.083624 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.647139D-01 - MO Center= -1.2D-02, -9.9D-01, -1.1D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.647189D-01 + MO Center= -1.2D-02, -9.9D-01, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -4.328735 2 H s 53 -4.323622 4 H s - 32 3.942891 2 H s 52 3.922385 4 H s - 14 -2.008693 1 Li s 69 1.706907 5 Li s - 127 1.713054 7 Li s 102 -1.683631 6 Li s - 73 1.673780 5 Li s 131 1.667160 7 Li s + 33 -4.328379 2 H s 53 -4.323285 4 H s + 32 3.944472 2 H s 52 3.924008 4 H s + 14 -2.008158 1 Li s 69 1.706500 5 Li s + 127 1.712742 7 Li s 102 -1.684177 6 Li s + 73 1.674207 5 Li s 131 1.666642 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.714380D-01 + Vector 95 Occ=0.000000D+00 E= 4.714218D-01 MO Center= 9.8D-02, 5.7D-01, 9.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 1.933140 5 Li s 123 1.927073 7 Li s - 52 1.860451 4 H s 32 1.824398 2 H s - 86 -1.478323 5 Li dyy 144 -1.461544 7 Li dyy - 14 1.413565 1 Li s 88 -1.168466 5 Li dzz - 141 -1.164973 7 Li dxx 83 -1.065101 5 Li dxx + 65 1.933667 5 Li s 123 1.927640 7 Li s + 52 1.856730 4 H s 32 1.820795 2 H s + 86 -1.478434 5 Li dyy 144 -1.461700 7 Li dyy + 14 1.417016 1 Li s 88 -1.168707 5 Li dzz + 141 -1.165256 7 Li dxx 83 -1.065327 5 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.767073D-01 + Vector 96 Occ=0.000000D+00 E= 4.767168D-01 MO Center= 2.2D-02, -1.1D+00, 1.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.470971 2 H s 52 -3.463351 4 H s - 53 2.905265 4 H s 33 -2.885113 2 H s - 73 1.643502 5 Li s 131 -1.650637 7 Li s - 67 -1.619589 5 Li py 125 1.619856 7 Li py - 86 1.557499 5 Li dyy 144 -1.564225 7 Li dyy + 32 3.471440 2 H s 52 -3.463872 4 H s + 53 2.905292 4 H s 33 -2.885195 2 H s + 73 1.646477 5 Li s 131 -1.653713 7 Li s + 67 -1.619623 5 Li py 125 1.619837 7 Li py + 86 1.557601 5 Li dyy 144 -1.564256 7 Li dyy - Vector 97 Occ=0.000000D+00 E= 4.819468D-01 + Vector 97 Occ=0.000000D+00 E= 4.819518D-01 MO Center= -7.2D-02, -1.1D+00, -7.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.821610 1 Li pz 7 1.794808 1 Li px - 97 1.743581 6 Li pz 95 -1.715764 6 Li px - 28 -0.990681 1 Li dyz 25 0.982180 1 Li dxy - 66 0.951268 5 Li px 116 0.946118 6 Li dyz - 126 -0.940533 7 Li pz 113 -0.923016 6 Li dxy + 9 -1.821276 1 Li pz 7 1.794501 1 Li px + 97 1.743373 6 Li pz 95 -1.715549 6 Li px + 28 -0.990429 1 Li dyz 25 0.981936 1 Li dxy + 66 0.951111 5 Li px 116 0.946018 6 Li dyz + 126 -0.940367 7 Li pz 113 -0.922921 6 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.178076D-01 + Vector 98 Occ=0.000000D+00 E= 5.178124D-01 MO Center= -1.2D-02, -4.4D-01, -1.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.134911 6 Li s 14 8.051791 1 Li s - 7 -3.749765 1 Li px 95 -3.766382 6 Li px - 9 -3.693349 1 Li pz 97 -3.696127 6 Li pz - 112 3.190922 6 Li dxx 24 -3.163562 1 Li dxx - 117 3.147092 6 Li dzz 29 -3.125650 1 Li dzz + 102 -8.140243 6 Li s 14 8.054585 1 Li s + 7 -3.749534 1 Li px 95 -3.766105 6 Li px + 9 -3.693129 1 Li pz 97 -3.695862 6 Li pz + 112 3.190735 6 Li dxx 24 -3.163532 1 Li dxx + 117 3.146917 6 Li dzz 29 -3.125632 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.721267D-01 + MO Center= 1.7D-03, 4.9D-01, 3.2D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.517928 5 Li s 131 -3.511136 7 Li s + 65 2.490864 5 Li s 123 -2.488805 7 Li s + 67 1.791926 5 Li py 86 -1.767147 5 Li dyy + 125 -1.772850 7 Li py 144 1.749864 7 Li dyy + 33 -1.733015 2 H s 53 1.729795 4 H s + + Vector 100 Occ=0.000000D+00 E= 6.735581D-01 + MO Center= -5.1D-03, -2.8D-01, -9.7D-04, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.307082 6 Li s 6 3.248328 1 Li s + 102 2.041381 6 Li s 33 1.989248 2 H s + 53 1.976043 4 H s 14 1.874377 1 Li s + 73 -1.815470 5 Li s 131 -1.801746 7 Li s + 112 -1.539119 6 Li dxx 117 -1.542214 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.773061D-01 + MO Center= 2.5D-02, 9.4D-01, 2.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.425676 2 H s 52 -2.426551 4 H s + 65 2.141058 5 Li s 123 -2.139340 7 Li s + 131 -1.331340 7 Li s 73 1.317387 5 Li s + 53 1.171253 4 H s 33 -1.155884 2 H s + 88 -1.140661 5 Li dzz 141 1.127626 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.585935D-01 + MO Center= -8.7D-03, 8.0D-01, 5.3D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.144642 1 Li s 73 -2.949388 5 Li s + 131 -2.957894 7 Li s 102 2.755625 6 Li s + 126 -2.537826 7 Li pz 66 -2.485632 5 Li px + 68 2.450608 5 Li pz 124 2.421516 7 Li px + 8 -2.264831 1 Li py 123 -2.190309 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.623028D-01 + MO Center= -8.2D-03, -5.3D-01, -2.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.050453 2 H s 52 -2.040389 4 H s + 65 -1.893103 5 Li s 123 1.853952 7 Li s + 88 1.017321 5 Li dzz 83 0.994457 5 Li dxx + 141 -0.970038 7 Li dxx 146 -0.966022 7 Li dzz + 73 -0.868859 5 Li s 131 0.809962 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.858428D-01 + MO Center= -9.5D-03, -7.1D-01, 1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.168231 1 Li s 102 -2.394609 6 Li s + 94 1.933223 6 Li s 6 -1.449269 1 Li s + 98 -1.414780 6 Li s 7 -1.157377 1 Li px + 9 -1.155000 1 Li pz 10 1.156984 1 Li s + 150 1.113521 8 H s 43 -0.987488 3 H s + + Vector 105 Occ=0.000000D+00 E= 7.886463D-01 + MO Center= -6.3D-03, -1.1D+00, -3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.875763 1 Li dxx 29 -0.864057 1 Li dzz + 112 0.851354 6 Li dxx 117 -0.848149 6 Li dzz + 7 0.821890 1 Li px 97 0.814138 6 Li pz + 9 -0.810020 1 Li pz 95 -0.788893 6 Li px + 57 0.653277 4 H px 37 -0.645281 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.159196D-01 + MO Center= 3.2D-02, 1.2D+00, 3.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.343183 1 Li s 94 1.344030 6 Li s + 14 1.268843 1 Li s 32 -1.112386 2 H s + 52 -1.113328 4 H s 73 -1.020239 5 Li s + 131 -1.014921 7 Li s 27 -0.980018 1 Li dyy + 8 -0.940876 1 Li py 115 -0.930917 6 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.734612D-01 + MO Center= -3.5D-03, 1.6D+00, 7.8D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.080923 2 H s 52 -1.077528 4 H s + 49 0.847057 3 H pz 47 -0.833876 3 H px + 156 -0.781253 8 H pz 123 -0.770565 7 Li s + 154 0.768921 8 H px 65 0.764863 5 Li s + 126 0.555398 7 Li pz 66 -0.550226 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.775485D-01 + MO Center= 5.4D-02, -7.4D-02, 5.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.989862 2 H s 52 -2.985618 4 H s + 65 1.910516 5 Li s 123 -1.915977 7 Li s + 67 -1.150543 5 Li py 125 1.145600 7 Li py + 73 -0.930591 5 Li s 131 0.933520 7 Li s + 68 0.878679 5 Li pz 124 -0.878564 7 Li px + + Vector 109 Occ=0.000000D+00 E= 8.892613D-01 + MO Center= -2.8D-03, -3.7D-01, -1.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.969813 5 Li s 123 1.963276 7 Li s + 102 0.965031 6 Li s 73 -0.859177 5 Li s + 131 -0.853731 7 Li s 67 -0.833283 5 Li py + 125 -0.821635 7 Li py 14 0.723753 1 Li s + 145 0.585545 7 Li dyz 84 0.573607 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 9.125665D-01 + MO Center= 2.7D-02, 9.8D-01, 3.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.612175 6 Li s 14 5.364406 1 Li s + 7 -1.828988 1 Li px 95 -1.832781 6 Li px + 9 -1.804016 1 Li pz 97 -1.798583 6 Li pz + 26 -1.131377 1 Li dxz 42 1.091541 3 H s + 114 1.059087 6 Li dxz 112 1.039606 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.497253D-01 + MO Center= 1.9D-02, -2.4D-01, 1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.334898 2 H s 52 3.335739 4 H s + 65 -1.513306 5 Li s 123 -1.507597 7 Li s + 149 1.146262 8 H s 42 1.077162 3 H s + 69 0.767895 5 Li s 127 0.767983 7 Li s + 95 0.758846 6 Li px 97 0.748196 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.149175D+00 + MO Center= -3.8D-02, 3.0D-01, -6.6D-03, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.783778 5 Li dxy 139 -0.769313 7 Li dyz + 84 -0.672945 5 Li dxy 136 -0.661958 7 Li dxy + 145 0.660104 7 Li dyz 81 0.648375 5 Li dyz + 142 0.581364 7 Li dxy 87 -0.569464 5 Li dyz + 9 -0.505316 1 Li pz 7 0.499905 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.151873D+00 + MO Center= -5.0D-04, 2.4D-01, -1.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.071789 1 Li s 98 -1.925481 6 Li s + 14 1.620063 1 Li s 102 -1.626115 6 Li s + 41 1.600078 3 H s 148 -1.587285 8 H s + 94 -1.082173 6 Li s 6 1.020643 1 Li s + 149 -0.840727 8 H s 42 0.834980 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.157547D+00 + MO Center= -4.0D-02, 3.7D-01, -2.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.241288 5 Li s 123 -1.232064 7 Li s + 81 0.904246 5 Li dyz 136 -0.905891 7 Li dxy + 69 0.733543 5 Li s 127 -0.726592 7 Li s + 87 -0.696427 5 Li dyz 142 0.694649 7 Li dxy + 73 -0.683666 5 Li s 131 0.683928 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.158555D+00 + MO Center= -5.3D-03, 6.0D-01, 1.9D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.397206 3 H s 148 -1.372394 8 H s + 98 1.160993 6 Li s 10 -1.118947 1 Li s + 78 -0.882907 5 Li dxy 139 -0.883898 7 Li dyz + 81 -0.825822 5 Li dyz 136 -0.829114 7 Li dxy + 154 0.704052 8 H px 47 0.690130 3 H px + + Vector 116 Occ=0.000000D+00 E= 1.161161D+00 + MO Center= 5.3D-02, 6.7D-01, 3.8D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.663753 5 Li dxy 139 -0.660085 7 Li dyz + 82 0.637638 5 Li dzz 135 -0.634240 7 Li dxx + 77 -0.479219 5 Li dxx 140 0.472210 7 Li dzz + 136 -0.359664 7 Li dxy 81 0.345857 5 Li dyz + 83 0.341435 5 Li dxx 146 -0.336304 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180521D+00 + MO Center= -4.8D-02, -1.9D-01, -3.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.163688 5 Li s 123 -2.164104 7 Li s + 73 -1.669153 5 Li s 131 1.648586 7 Li s + 69 1.625890 5 Li s 127 -1.622782 7 Li s + 33 1.432550 2 H s 53 -1.407377 4 H s + 79 0.912692 5 Li dxz 137 -0.916511 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.186547D+00 + MO Center= -2.7D-02, -5.9D-01, -3.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.121623 6 Li s 10 2.080821 1 Li s + 14 -1.847215 1 Li s 102 -1.842532 6 Li s + 131 1.825911 7 Li s 73 1.811497 5 Li s + 53 -1.798941 4 H s 33 -1.787173 2 H s + 127 -0.978586 7 Li s 69 -0.962705 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.195580D+00 + MO Center= -1.1D-01, -3.1D-01, -1.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.532959 5 Li s 127 2.526348 7 Li s + 65 2.223847 5 Li s 123 2.225123 7 Li s + 33 -1.455615 2 H s 53 -1.453869 4 H s + 94 -1.366288 6 Li s 6 -1.200608 1 Li s + 98 -0.855662 6 Li s 10 -0.789657 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199666D+00 + MO Center= 1.4D-02, -1.2D+00, 5.9D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.897404 6 Li dyz 22 -0.890448 1 Li dyz + 107 -0.894056 6 Li dxy 19 0.878780 1 Li dxy + 116 -0.792449 6 Li dyz 113 0.788026 6 Li dxy + 25 -0.764677 1 Li dxy 28 0.767513 1 Li dyz + 9 0.417040 1 Li pz 7 -0.413517 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.204110D+00 + MO Center= -4.6D-02, -7.0D-01, -4.8D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.181876 6 Li s 6 -1.915882 1 Li s + 115 -1.125597 6 Li dyy 27 1.063531 1 Li dyy + 10 -0.852594 1 Li s 14 -0.840478 1 Li s + 98 0.729527 6 Li s 18 0.666050 1 Li dxx + 23 0.663554 1 Li dzz 106 -0.653947 6 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.207453D+00 + MO Center= -5.6D-03, 5.2D-02, 1.1D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.720518 1 Li s 79 0.908768 5 Li dxz + 137 0.905524 7 Li dxz 43 -0.668649 3 H s + 81 -0.574934 5 Li dyz 136 -0.573711 7 Li dxy + 150 -0.572461 8 H s 29 -0.561939 1 Li dzz + 98 -0.562502 6 Li s 24 -0.556199 1 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.222777D+00 + MO Center= -2.0D-02, 2.4D-01, -2.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.201429 4 H s 33 1.190459 2 H s + 79 -1.035408 5 Li dxz 137 1.033721 7 Li dxz + 85 0.977270 5 Li dxz 143 -0.979083 7 Li dxz + 68 -0.434987 5 Li pz 124 0.428883 7 Li px + 126 -0.419421 7 Li pz 66 0.411630 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.227003D+00 + MO Center= 3.8D-02, -1.3D+00, 3.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.439340 6 Li s 6 3.383138 1 Li s + 14 -2.153452 1 Li s 102 2.138219 6 Li s + 10 1.745443 1 Li s 98 -1.723864 6 Li s + 26 1.500367 1 Li dxz 114 -1.505348 6 Li dxz + 108 1.311446 6 Li dxz 20 -1.273847 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.254869D+00 + MO Center= -3.5D-01, -3.3D-01, -3.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.107759 1 Li s 123 2.527973 7 Li s + 65 2.510646 5 Li s 94 2.349677 6 Li s + 102 1.671043 6 Li s 24 -1.296186 1 Li dxx + 29 -1.290994 1 Li dzz 27 -1.185483 1 Li dyy + 115 -1.185198 6 Li dyy 112 -1.137079 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.256577D+00 + MO Center= 4.0D-01, -8.1D-01, 3.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.141174 1 Li s 102 -2.554466 6 Li s + 94 2.332999 6 Li s 107 0.929992 6 Li dxy + 110 0.908970 6 Li dyz 109 -0.848760 6 Li dyy + 113 -0.839358 6 Li dxy 116 -0.821344 6 Li dyz + 25 -0.806491 1 Li dxy 28 -0.795352 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.293186D+00 + MO Center= 1.2D-02, -4.1D-01, -1.9D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.334945 5 Li s 123 -4.306681 7 Li s + 83 -1.658996 5 Li dxx 88 -1.653304 5 Li dzz + 141 1.646849 7 Li dxx 146 1.652037 7 Li dzz + 86 -1.612012 5 Li dyy 144 1.602679 7 Li dyy + 80 -1.081493 5 Li dyy 138 1.069566 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.306147D+00 + MO Center= -5.2D-02, -9.6D-01, -5.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.551762 1 Li dzz 18 0.546451 1 Li dxx + 106 0.515671 6 Li dxx 111 -0.515390 6 Li dzz + 110 0.455104 6 Li dyz 107 -0.449326 6 Li dxy + 19 0.445895 1 Li dxy 22 -0.440936 1 Li dyz + 78 0.339179 5 Li dxy 139 -0.337839 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.312156D+00 + MO Center= -1.5D-02, -8.1D-01, -1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.437039 7 Li s 65 3.413695 5 Li s + 94 2.092112 6 Li s 6 2.059651 1 Li s + 141 -1.081586 7 Li dxx 83 -1.074262 5 Li dxx + 146 -1.078440 7 Li dzz 88 -1.071486 5 Li dzz + 144 -1.049871 7 Li dyy 10 -1.036355 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.350510D+00 + MO Center= 8.1D-02, 1.7D+00, 8.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.070202 3 H s 148 -4.013348 8 H s + 102 -2.629583 6 Li s 154 2.226761 8 H px + 47 2.194067 3 H px 156 2.193968 8 H pz + 14 2.166473 1 Li s 49 2.159616 3 H pz + 42 1.942984 3 H s 149 -1.870041 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.360600D+00 + MO Center= -7.6D-04, -8.4D-01, -7.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.733102 5 Li s 131 -0.722907 7 Li s + 33 -0.615979 2 H s 53 0.616286 4 H s + 106 -0.577659 6 Li dxx 111 0.578462 6 Li dzz + 18 0.567502 1 Li dxx 23 -0.567985 1 Li dzz + 80 -0.436357 5 Li dyy 138 0.437262 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.371843D+00 + MO Center= -5.0D-02, -2.6D-01, -4.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.020312 1 Li s 73 -1.652392 5 Li s + 131 -1.649948 7 Li s 69 1.510453 5 Li s + 127 1.509061 7 Li s 6 -1.369583 1 Li s + 94 -1.375344 6 Li s 8 -1.339086 1 Li py + 10 -1.334037 1 Li s 102 1.306335 6 Li s + + Vector 133 Occ=0.000000D+00 E= 1.523178D+00 + MO Center= -5.7D-02, -2.3D-01, -5.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.630902 5 Li s 123 11.637342 7 Li s + 6 11.142082 1 Li s 94 10.147288 6 Li s + 83 -3.874478 5 Li dxx 86 -3.893751 5 Li dyy + 88 -3.882029 5 Li dzz 141 -3.879292 7 Li dxx + 144 -3.893691 7 Li dyy 146 -3.882765 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.540316D+00 + MO Center= -1.8D-03, 8.8D-01, 6.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.269513 5 Li s 123 -16.283338 7 Li s + 86 -5.524975 5 Li dyy 144 5.523368 7 Li dyy + 83 -5.363170 5 Li dxx 146 5.377127 7 Li dzz + 88 -5.349482 5 Li dzz 141 5.350964 7 Li dxx + 61 -2.787707 5 Li s 119 2.790078 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.597603D+00 + MO Center= -1.4D-02, -4.8D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.255055 1 Li s 94 13.285962 6 Li s + 65 -11.454980 5 Li s 123 -11.425007 7 Li s + 115 -4.906768 6 Li dyy 27 -4.873714 1 Li dyy + 24 -4.702399 1 Li dxx 29 -4.705086 1 Li dzz + 112 -4.673718 6 Li dxx 117 -4.670159 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.601711D+00 + MO Center= 1.3D-02, -1.5D+00, 4.7D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -17.037679 6 Li s 6 16.432152 1 Li s + 112 6.287570 6 Li dxx 117 6.266641 6 Li dzz + 24 -6.126994 1 Li dxx 29 -6.109351 1 Li dzz + 115 5.844540 6 Li dyy 27 -5.642450 1 Li dyy + 14 3.756480 1 Li s 102 -3.626321 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.280983D+00 + MO Center= 5.7D-02, 1.9D+00, 6.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.742806 3 H s 148 -3.740500 8 H s + 42 -1.987746 3 H s 149 1.941682 8 H s + 43 1.671856 3 H s 150 -1.615044 8 H s + 40 -1.153432 3 H s 147 1.149758 8 H s + 102 0.997097 6 Li s 14 -0.798289 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.385476D+00 + MO Center= 2.3D-02, 1.6D-01, 4.9D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.051703 4 H s 32 2.022159 2 H s + 69 1.677495 5 Li s 127 1.673723 7 Li s + 53 -1.560750 4 H s 65 1.558434 5 Li s + 123 1.559839 7 Li s 33 -1.545351 2 H s + 51 -1.536594 4 H s 31 -1.515814 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.399235D+00 + MO Center= -2.9D-02, -9.7D-01, -1.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.944053 2 H s 52 -2.916868 4 H s + 31 -1.986746 2 H s 51 1.967681 4 H s + 33 -1.488973 2 H s 53 1.471306 4 H s + 30 1.168027 2 H s 50 -1.156793 4 H s + 73 0.978721 5 Li s 131 -0.964131 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.416368D+00 + MO Center= 2.7D-02, 8.6D-01, 2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.661606 2 H s 52 1.666325 4 H s + 41 1.332589 3 H s 148 1.300419 8 H s + 43 1.277721 3 H s 31 -1.257866 2 H s + 51 -1.261478 4 H s 33 -1.195344 2 H s + 53 -1.198802 4 H s 42 -1.152178 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.215894D+00 + MO Center= 5.7D-02, 1.9D+00, 6.6D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.873539 5 Li s 123 0.873344 7 Li s + 148 0.797822 8 H s 41 0.783589 3 H s + 69 -0.565857 5 Li s 127 -0.565295 7 Li s + 44 0.527552 3 H px 46 0.520038 3 H pz + 151 -0.520504 8 H px 149 -0.515656 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.541979D+00 + MO Center= 5.5D-02, 1.9D+00, 6.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627491 3 H pz 153 -0.627677 8 H pz + 44 0.618053 3 H px 151 0.618467 8 H px + 49 0.425027 3 H pz 156 0.424185 8 H pz + 47 -0.418545 3 H px 154 -0.417988 8 H px + 65 0.378701 5 Li s 123 -0.379244 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.559378D+00 + MO Center= 5.1D-02, 1.7D+00, 5.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.981400 1 Li s 42 -0.927692 3 H s + 73 -0.888532 5 Li s 131 -0.886684 7 Li s + 149 -0.881887 8 H s 45 -0.847200 3 H py + 152 -0.841843 8 H py 102 0.759396 6 Li s + 94 -0.713779 6 Li s 126 -0.678769 7 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.803691D+00 + MO Center= -1.2D-03, -2.6D-01, -3.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.032747 6 Li s 14 -1.023402 1 Li s + 6 1.014461 1 Li s 102 0.960580 6 Li s + 98 0.678186 6 Li s 10 -0.642100 1 Li s + 34 -0.549203 2 H px 54 -0.548038 4 H px + 36 -0.534916 2 H pz 56 -0.536671 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.807363D+00 + MO Center= -1.8D-02, -8.8D-01, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.349063 2 H s 52 -1.349330 4 H s + 65 0.644477 5 Li s 123 -0.640781 7 Li s + 35 -0.558478 2 H py 55 0.553190 4 H py + 56 0.509453 4 H pz 34 -0.494778 2 H px + 36 0.480573 2 H pz 54 -0.472127 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.851415D+00 + MO Center= 4.8D-02, 1.5D+00, 5.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.599760 8 H pz 46 -0.594592 3 H pz + 151 -0.590840 8 H px 44 0.585687 3 H px + 156 -0.478652 8 H pz 49 0.473430 3 H pz + 154 0.471459 8 H px 47 -0.466428 3 H px + 34 0.264657 2 H px 56 -0.260998 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.867678D+00 + MO Center= -6.1D-03, -5.7D-01, -1.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.622015 4 H px 36 0.612424 2 H pz + 34 0.580348 2 H px 56 -0.571630 4 H pz + 57 0.481740 4 H px 39 -0.474301 2 H pz + 37 -0.450023 2 H px 59 0.443349 4 H pz + 9 -0.330256 1 Li pz 7 0.326817 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.892575D+00 + MO Center= -3.6D-02, -6.7D-01, -4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.487563 2 H s 52 1.488806 4 H s + 65 -1.111288 5 Li s 123 -1.111488 7 Li s + 35 -0.822768 2 H py 55 -0.822847 4 H py + 38 0.687985 2 H py 58 0.688171 4 H py + 102 -0.461571 6 Li s 94 -0.448763 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.907831D+00 + MO Center= 6.3D-02, 1.1D+00, 6.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.604483 1 Li s 102 -2.565456 6 Li s + 95 -0.855778 6 Li px 97 -0.835126 6 Li pz + 152 -0.825329 8 H py 7 -0.812000 1 Li px + 9 -0.797681 1 Li pz 45 0.732040 3 H py + 155 0.700397 8 H py 112 0.689805 6 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.914211D+00 + MO Center= -2.0D-02, -1.0D+00, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.730485 2 H py 55 -0.730739 4 H py + 38 -0.631551 2 H py 58 0.631713 4 H py + 67 0.433698 5 Li py 125 -0.432310 7 Li py + 56 0.412293 4 H pz 36 0.407443 2 H pz + 34 -0.400236 2 H px 54 -0.392598 4 H px + + Vector 151 Occ=0.000000D+00 E= 3.970753D+00 + MO Center= -1.9D-02, -1.0D+00, -1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.644187 1 Li s 56 0.609836 4 H pz + 34 0.602759 2 H px 36 -0.601833 2 H pz + 32 -0.593367 2 H s 52 -0.592971 4 H s + 54 -0.588278 4 H px 94 0.589545 6 Li s + 59 -0.546643 4 H pz 37 -0.540332 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.327043D+00 + MO Center= -1.6D-02, 8.0D-01, 1.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.309044 7 Li s 65 3.280902 5 Li s + 118 1.158015 7 Li s 60 -1.147967 5 Li s + 119 -0.913123 7 Li s 61 0.905129 5 Li s + 144 0.850950 7 Li dyy 141 0.845778 7 Li dxx + 146 0.847176 7 Li dzz 83 -0.840876 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.335911D+00 + MO Center= 2.8D-02, 7.4D-01, 3.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.124989 5 Li s 123 3.096273 7 Li s + 60 -1.146093 5 Li s 118 -1.135836 7 Li s + 61 0.926105 5 Li s 119 0.917914 7 Li s + 86 -0.784346 5 Li dyy 144 -0.777551 7 Li dyy + 83 -0.735035 5 Li dxx 88 -0.737067 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.340543D+00 + MO Center= -5.0D-02, -1.4D+00, -5.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.310834 1 Li s 94 -3.249121 6 Li s + 1 -1.150572 1 Li s 89 1.124546 6 Li s + 2 0.907652 1 Li s 90 -0.885810 6 Li s + 27 -0.833559 1 Li dyy 24 -0.814995 1 Li dxx + 29 -0.816328 1 Li dzz 115 0.807385 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.403429D+00 + MO Center= -1.5D-02, -1.3D+00, -2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.116703 6 Li s 6 3.077278 1 Li s + 89 -1.117104 6 Li s 1 -1.107361 1 Li s + 90 0.896566 6 Li s 2 0.890911 1 Li s + 112 -0.808377 6 Li dxx 117 -0.808486 6 Li dzz + 24 -0.794190 1 Li dxx 29 -0.793875 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.521683D+00 + MO Center= 5.7D-02, 2.0D+00, 6.6D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.220171 3 H s 149 -1.221542 8 H s + 148 -0.967491 8 H s 41 0.960878 3 H s + 47 0.888559 3 H px 154 0.892497 8 H px + 156 0.879275 8 H pz 49 0.874687 3 H pz + 102 -0.876341 6 Li s 14 0.841391 1 Li s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.786274D+00 - MO Center= -1.6D+00, 8.0D-01, 1.7D+00, r^2= 2.3D-01 + Vector 1 Occ=1.000000D+00 E=-1.786267D+00 + MO Center= -1.6D+00, 8.0D-01, 1.7D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586120 7 Li s 119 0.435116 7 Li s + 118 0.586129 7 Li s 119 0.435125 7 Li s + 123 0.087265 7 Li s 144 -0.037376 7 Li dyy + 141 -0.037153 7 Li dxx 146 -0.037274 7 Li dzz + 60 0.036466 5 Li s 61 0.026762 5 Li s + 127 0.026141 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.786245D+00 - MO Center= 1.6D+00, 8.1D-01, -1.7D+00, r^2= 2.3D-01 + Vector 2 Occ=1.000000D+00 E=-1.786238D+00 + MO Center= 1.6D+00, 8.1D-01, -1.7D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586114 5 Li s 61 0.435146 5 Li s + 60 0.586124 5 Li s 61 0.435155 5 Li s + 65 0.087183 5 Li s 86 -0.037383 5 Li dyy + 83 -0.037002 5 Li dxx 88 -0.037015 5 Li dzz + 118 -0.036380 7 Li s 119 -0.027319 7 Li s + 131 0.027291 7 Li s 69 0.025506 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.763720D+00 + Vector 3 Occ=1.000000D+00 E=-1.763731D+00 MO Center= -9.2D-01, -1.4D+00, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.554850 1 Li s 2 0.410092 1 Li s - 89 0.192395 6 Li s + 1 0.554481 1 Li s 2 0.409821 1 Li s + 89 0.193456 6 Li s 90 0.143404 6 Li s + 6 0.095267 1 Li s 24 -0.040868 1 Li dxx + 29 -0.040860 1 Li dzz 27 -0.040416 1 Li dyy + 94 0.033430 6 Li s 10 0.025751 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763563D+00 - MO Center= 8.7D-01, -1.4D+00, 8.5D-01, r^2= 1.1D+00 + Vector 4 Occ=1.000000D+00 E=-1.763575D+00 + MO Center= 8.7D-01, -1.4D+00, 8.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.554900 6 Li s 90 0.409844 6 Li s - 1 -0.192586 1 Li s + 89 0.554530 6 Li s 90 0.409571 6 Li s + 1 -0.193647 1 Li s 2 -0.142601 1 Li s + 94 0.095126 6 Li s 112 -0.042328 6 Li dxx + 117 -0.042236 6 Li dzz 115 -0.040256 6 Li dyy + 6 -0.033032 1 Li s 98 0.029883 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.088011D-01 + Vector 5 Occ=1.000000D+00 E=-4.087803D-01 MO Center= 5.5D-02, 1.9D+00, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242373 3 H s 148 0.241202 8 H s - 42 0.192019 3 H s 149 0.191252 8 H s - 40 0.172939 3 H s 147 0.172835 8 H s + 41 0.242370 3 H s 148 0.241201 8 H s + 42 0.192013 3 H s 149 0.191249 8 H s + 40 0.172942 3 H s 147 0.172838 8 H s + 65 0.087513 5 Li s 123 0.087487 7 Li s + 69 0.084599 5 Li s 127 0.084586 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.833794D-01 + Vector 6 Occ=1.000000D+00 E=-2.833876D-01 MO Center= -1.8D-02, -9.3D-01, -2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.260796 2 H s 52 0.260702 4 H s - 6 0.176874 1 Li s 31 0.175254 2 H s - 51 0.175254 4 H s 94 0.175199 6 Li s + 32 0.260806 2 H s 52 0.260714 4 H s + 6 0.176877 1 Li s 31 0.175260 2 H s + 51 0.175261 4 H s 94 0.175202 6 Li s + 30 0.116146 2 H s 50 0.116148 4 H s + 65 0.111726 5 Li s 123 0.111631 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.515833D-01 + Vector 7 Occ=1.000000D+00 E=-2.515912D-01 MO Center= -1.7D-02, -9.2D-01, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314981 2 H s 52 -0.314868 4 H s - 31 0.196696 2 H s 51 -0.196702 4 H s - 65 -0.158144 5 Li s 123 0.158145 7 Li s + 32 0.314990 2 H s 52 -0.314875 4 H s + 31 0.196705 2 H s 51 -0.196710 4 H s + 65 -0.158127 5 Li s 123 0.158129 7 Li s + 30 0.127400 2 H s 50 -0.127403 4 H s + 61 0.060993 5 Li s 119 -0.060993 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.574942D-01 + Vector 8 Occ=0.000000D+00 E=-1.574838D-01 MO Center= -1.4D-01, 1.7D+00, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.498600 7 Li s 69 0.468078 5 Li s - 123 -0.321943 7 Li s 65 0.301830 5 Li s - 125 -0.182090 7 Li py 67 0.173791 5 Li py + 127 -0.498458 7 Li s 69 0.467892 5 Li s + 123 -0.322002 7 Li s 65 0.301848 5 Li s + 125 -0.182049 7 Li py 67 0.173734 5 Li py + 131 -0.120758 7 Li s 73 0.117396 5 Li s + 126 -0.115413 7 Li pz 124 0.108676 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.569191D-01 + Vector 9 Occ=0.000000D+00 E=-1.569086D-01 MO Center= 1.5D-01, 1.6D+00, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.449688 5 Li s 127 0.414944 7 Li s - 65 0.288203 5 Li s 123 0.266137 7 Li s + 69 0.449497 5 Li s 127 0.414701 7 Li s + 65 0.288259 5 Li s 123 0.266149 7 Li s + 67 0.137920 5 Li py 125 0.123997 7 Li py + 68 -0.121133 5 Li pz 66 0.119437 5 Li px + 126 0.114319 7 Li pz 124 -0.112484 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.447685D-01 - MO Center= 3.9D-02, -8.0D-01, 3.5D-02, r^2= 1.5D+01 + Vector 10 Occ=0.000000D+00 E=-1.447652D-01 + MO Center= 4.0D-02, -8.0D-01, 3.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.377400 3 H s 150 -0.376323 8 H s - 98 -0.307945 6 Li s 10 0.298256 1 Li s - 6 0.261865 1 Li s 94 -0.262208 6 Li s - 102 -0.197068 6 Li s 14 0.181400 1 Li s + 43 0.377240 3 H s 150 -0.376145 8 H s + 98 -0.307591 6 Li s 10 0.297886 1 Li s + 6 0.261916 1 Li s 94 -0.262290 6 Li s + 102 -0.200881 6 Li s 14 0.185113 1 Li s + 26 0.098116 1 Li dxz 114 -0.097542 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.363538D-01 + Vector 11 Occ=0.000000D+00 E=-1.363550D-01 MO Center= -7.6D-02, -2.4D+00, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.457473 1 Li s 98 0.459485 6 Li s - 33 -0.445422 2 H s 53 -0.445200 4 H s - 102 0.254678 6 Li s 14 0.248257 1 Li s - 6 0.224531 1 Li s 94 0.217892 6 Li s - 73 -0.199975 5 Li s 131 -0.199837 7 Li s + 10 0.457028 1 Li s 98 0.458949 6 Li s + 33 -0.445404 2 H s 53 -0.445186 4 H s + 102 0.255639 6 Li s 14 0.249179 1 Li s + 6 0.224651 1 Li s 94 0.217993 6 Li s + 73 -0.201169 5 Li s 131 -0.200942 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.118621D-01 - MO Center= 2.7D-02, 9.6D-02, 3.0D-02, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.118522D-01 + MO Center= 2.7D-02, 9.7D-02, 3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.106912 3 H s 150 -1.108221 8 H s - 98 0.985055 6 Li s 10 -0.970163 1 Li s - 14 -0.648229 1 Li s 102 0.622604 6 Li s - 70 -0.209263 5 Li px 130 -0.206574 7 Li pz - 128 -0.201813 7 Li px 72 -0.198106 5 Li pz + 43 1.106756 3 H s 150 -1.108082 8 H s + 98 0.984922 6 Li s 10 -0.970261 1 Li s + 14 -0.647528 1 Li s 102 0.622000 6 Li s + 70 -0.209498 5 Li px 130 -0.206808 7 Li pz + 128 -0.202000 7 Li px 72 -0.198287 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.032532D-01 + Vector 13 Occ=0.000000D+00 E=-1.032455D-01 MO Center= -4.1D-02, -1.5D+00, -4.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.359442 1 Li py 100 0.354454 6 Li py - 43 -0.248906 3 H s 69 0.233479 5 Li s - 127 0.233822 7 Li s 11 -0.216331 1 Li px - 150 -0.216143 8 H s 99 0.214865 6 Li px - 101 0.210138 6 Li pz 13 -0.208444 1 Li pz + 12 0.360290 1 Li py 100 0.355359 6 Li py + 43 -0.248918 3 H s 69 0.232323 5 Li s + 127 0.232660 7 Li s 11 -0.216753 1 Li px + 99 0.215301 6 Li px 150 -0.216164 8 H s + 101 0.210583 6 Li pz 13 -0.208871 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.031039D-01 - MO Center= -3.9D-03, 2.9D-01, -3.7D-03, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.030960D-01 + MO Center= -3.8D-03, 2.9D-01, -3.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.359727 7 Li px 72 0.352275 5 Li pz - 70 0.339449 5 Li px 130 -0.331058 7 Li pz - 13 0.158172 1 Li pz 101 -0.155981 6 Li pz - 11 -0.151612 1 Li px + 128 -0.359929 7 Li px 72 0.352494 5 Li pz + 70 0.339642 5 Li px 130 -0.331266 7 Li pz + 13 0.158308 1 Li pz 101 -0.156137 6 Li pz + 11 -0.151762 1 Li px 99 0.150046 6 Li px + 17 0.089405 1 Li pz 124 -0.087025 7 Li px - Vector 15 Occ=0.000000D+00 E=-9.537039D-02 + Vector 15 Occ=0.000000D+00 E=-9.535154D-02 MO Center= 1.1D-02, 1.8D+00, 6.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.761117 5 Li s 131 -0.753773 7 Li s - 14 0.747511 1 Li s 102 0.718332 6 Li s - 33 -0.621765 2 H s 53 -0.613873 4 H s - 129 -0.590966 7 Li py 71 -0.582824 5 Li py - 72 -0.282078 5 Li pz 128 -0.279375 7 Li px + 73 -0.770484 5 Li s 131 -0.763007 7 Li s + 14 0.757004 1 Li s 102 0.727525 6 Li s + 33 -0.623788 2 H s 53 -0.615844 4 H s + 129 -0.592745 7 Li py 71 -0.584565 5 Li py + 72 -0.283165 5 Li pz 128 -0.280459 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.382894D-02 + Vector 16 Occ=0.000000D+00 E=-9.381187D-02 MO Center= 2.5D-02, -7.2D-01, -2.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.687784 4 H s 33 0.680666 2 H s - 131 -0.609341 7 Li s 73 0.598848 5 Li s - 71 -0.455398 5 Li py 129 0.452578 7 Li py - 72 -0.361328 5 Li pz 69 -0.350342 5 Li s - 127 0.352036 7 Li s 128 0.349811 7 Li px + 53 -0.690350 4 H s 33 0.683189 2 H s + 131 -0.625226 7 Li s 73 0.614601 5 Li s + 71 -0.456517 5 Li py 129 0.453664 7 Li py + 72 -0.362123 5 Li pz 69 -0.351176 5 Li s + 127 0.352870 7 Li s 128 0.350568 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.326379D-02 - MO Center= 6.0D-02, 7.9D-01, 6.6D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.318480D-02 + MO Center= 5.8D-02, 7.9D-01, 6.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.615501 5 Li s 131 3.616374 7 Li s - 14 -3.005375 1 Li s 102 -2.709383 6 Li s - 10 -1.084584 1 Li s 98 -1.089747 6 Li s - 75 -0.666763 5 Li py 133 -0.660596 7 Li py - 71 -0.560799 5 Li py 129 -0.558477 7 Li py + 73 3.566519 5 Li s 131 3.567643 7 Li s + 14 -2.959409 1 Li s 102 -2.661685 6 Li s + 98 -1.094639 6 Li s 10 -1.088511 1 Li s + 75 -0.661990 5 Li py 133 -0.655880 7 Li py + 71 -0.560817 5 Li py 129 -0.558482 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.087620D-02 + Vector 18 Occ=0.000000D+00 E=-7.084478D-02 MO Center= -3.7D-02, -1.0D+00, -4.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.628333 1 Li pz 11 0.618922 1 Li px - 101 -0.613518 6 Li pz 99 0.604493 6 Li px - 33 0.519223 2 H s 53 -0.518399 4 H s - 72 0.488457 5 Li pz 128 -0.476958 7 Li px - 129 -0.465601 7 Li py 130 0.465112 7 Li pz + 13 -0.631548 1 Li pz 11 0.622089 1 Li px + 101 -0.616659 6 Li pz 99 0.607593 6 Li px + 33 0.525849 2 H s 53 -0.525021 4 H s + 72 0.488937 5 Li pz 128 -0.477423 7 Li px + 129 -0.464916 7 Li py 130 0.465491 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.545828D-02 - MO Center= -5.1D-02, 8.1D-02, -4.9D-02, r^2= 3.9D+01 + Vector 19 Occ=0.000000D+00 E=-6.536964D-02 + MO Center= -5.1D-02, 9.0D-02, -4.9D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.945484 8 H s 43 1.876646 3 H s - 14 -1.398724 1 Li s 102 1.342288 6 Li s - 98 -1.044991 6 Li s 10 1.029805 1 Li s - 128 0.613759 7 Li px 100 -0.606713 6 Li py - 72 0.601844 5 Li pz 12 0.598786 1 Li py + 150 -1.961012 8 H s 43 1.892774 3 H s + 14 -1.586278 1 Li s 102 1.538294 6 Li s + 98 -1.055088 6 Li s 10 1.037526 1 Li s + 128 0.619585 7 Li px 100 -0.614075 6 Li py + 12 0.605696 1 Li py 72 0.607537 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.099873D-02 - MO Center= 3.2D-02, -1.1D+00, 2.5D-02, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.096353D-02 + MO Center= 3.0D-02, -1.1D+00, 2.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.061640 6 Li pz 101 1.046259 6 Li pz - 103 -1.043856 6 Li px 13 -1.027657 1 Li pz - 17 -1.030352 1 Li pz 99 -1.028380 6 Li px - 11 1.011201 1 Li px 15 1.012492 1 Li px - 128 -0.682044 7 Li px 70 0.677019 5 Li px + 101 1.049847 6 Li pz 105 1.046637 6 Li pz + 13 -1.030832 1 Li pz 99 -1.032000 6 Li px + 103 -1.029410 6 Li px 11 1.014383 1 Li px + 17 -1.016056 1 Li pz 15 0.998173 1 Li px + 128 -0.683833 7 Li px 70 0.679186 5 Li px - Vector 21 Occ=0.000000D+00 E=-5.913471D-02 - MO Center= -6.0D-02, -2.3D+00, -7.0D-02, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-5.892174D-02 + MO Center= -6.7D-02, -2.3D+00, -7.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.214944 1 Li s 102 4.034828 6 Li s - 73 -3.869762 5 Li s 131 -3.867242 7 Li s - 33 -1.159129 2 H s 53 -1.157970 4 H s - 69 0.990745 5 Li s 127 0.990706 7 Li s - 150 -0.773220 8 H s 43 -0.749397 3 H s + 14 4.494877 1 Li s 102 4.284040 6 Li s + 73 -4.131109 5 Li s 131 -4.127406 7 Li s + 33 -1.194560 2 H s 53 -1.193358 4 H s + 69 1.022082 5 Li s 127 1.022051 7 Li s + 150 -0.810581 8 H s 43 -0.749811 3 H s - Vector 22 Occ=0.000000D+00 E=-5.800008D-02 - MO Center= 9.9D-03, -1.1D+00, 5.0D-03, r^2= 3.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.789919D-02 + MO Center= 1.3D-02, -1.1D+00, 8.1D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.091761 6 Li s 14 -3.414046 1 Li s - 43 -1.960066 3 H s 150 1.906934 8 H s - 12 1.113358 1 Li py 100 -1.058330 6 Li py - 103 -1.010808 6 Li px 105 -0.997541 6 Li pz - 15 -0.916421 1 Li px 16 0.895460 1 Li py + 102 4.003438 6 Li s 14 -3.229453 1 Li s + 43 -2.044067 3 H s 150 1.978278 8 H s + 12 1.123086 1 Li py 100 -1.066383 6 Li py + 103 -0.974145 6 Li px 105 -0.961277 6 Li pz + 15 -0.869861 1 Li px 16 0.866859 1 Li py - Vector 23 Occ=0.000000D+00 E=-5.651609D-02 - MO Center= 1.2D-02, 3.4D+00, 4.7D-02, r^2= 4.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.619380D-02 + MO Center= 1.5D-02, 3.3D+00, 4.9D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.540419 5 Li s 131 -1.518662 7 Li s - 133 -0.388788 7 Li py 75 0.384850 5 Li py - 71 0.347521 5 Li py 129 -0.348788 7 Li py - 65 -0.330467 5 Li s 123 0.330140 7 Li s - 127 0.319220 7 Li s 69 -0.317405 5 Li s + 73 1.984664 5 Li s 131 -1.962177 7 Li s + 71 0.358415 5 Li py 129 -0.359745 7 Li py + 127 0.337146 7 Li s 65 -0.334695 5 Li s + 69 -0.335131 5 Li s 123 0.334377 7 Li s + 133 -0.311101 7 Li py 75 0.306276 5 Li py - Vector 24 Occ=0.000000D+00 E=-5.350183D-02 - MO Center= 1.1D-01, 4.5D-01, 1.1D-01, r^2= 3.1D+01 + Vector 24 Occ=0.000000D+00 E=-5.338382D-02 + MO Center= 6.1D-02, 4.7D-01, 6.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.714452 6 Li s 150 4.184298 8 H s - 43 -4.162801 3 H s 14 -2.784554 1 Li s - 73 -0.937410 5 Li s 131 -0.937339 7 Li s - 10 0.881452 1 Li s 104 0.834459 6 Li py - 128 -0.602859 7 Li px 72 -0.594725 5 Li pz + 102 4.810491 6 Li s 150 4.168916 8 H s + 43 -4.122440 3 H s 14 -3.280873 1 Li s + 10 0.890747 1 Li s 104 0.824604 6 Li py + 73 -0.746861 5 Li s 131 -0.747895 7 Li s + 128 -0.594156 7 Li px 72 -0.586038 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.287461D-02 - MO Center= -5.1D-02, 9.4D-01, -5.9D-02, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.247519D-02 + MO Center= -8.7D-03, 9.4D-01, -1.7D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.961777 1 Li s 73 -7.041475 5 Li s - 131 -7.052032 7 Li s 102 6.948695 6 Li s - 98 1.806608 6 Li s 10 1.768106 1 Li s - 75 1.538361 5 Li py 133 1.523532 7 Li py - 134 1.400372 7 Li pz 74 1.371093 5 Li px + 14 7.731405 1 Li s 73 -6.903300 5 Li s + 102 6.907183 6 Li s 131 -6.915679 7 Li s + 10 1.834783 1 Li s 98 1.840878 6 Li s + 75 1.484825 5 Li py 133 1.470420 7 Li py + 134 1.370346 7 Li pz 74 1.341379 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.638732D-02 - MO Center= 2.5D-02, -1.6D+00, 1.6D-02, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.610920D-02 + MO Center= 1.9D-02, -1.7D+00, 8.9D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.417632 1 Li s 102 9.435763 6 Li s - 73 -9.202117 5 Li s 131 -9.198045 7 Li s - 104 2.643474 6 Li py 16 2.615987 1 Li py - 33 -2.536381 2 H s 53 -2.535923 4 H s - 98 2.021074 6 Li s 10 1.879219 1 Li s + 14 9.277250 1 Li s 102 9.211606 6 Li s + 73 -9.030921 5 Li s 131 -9.028125 7 Li s + 33 -2.604006 2 H s 53 -2.603741 4 H s + 16 2.562178 1 Li py 104 2.573813 6 Li py + 98 2.122065 6 Li s 10 1.965813 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.483284D-02 - MO Center= -6.1D-02, 2.5D-01, -5.6D-02, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.460930D-02 + MO Center= -6.2D-02, 2.3D-01, -5.9D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.795009 7 Li px 76 -0.731655 5 Li pz - 74 -0.699776 5 Li px 134 0.634038 7 Li pz - 17 -0.471941 1 Li pz 105 0.432658 6 Li pz - 15 0.363705 1 Li px 103 -0.331320 6 Li px - 131 0.323550 7 Li s 11 -0.163543 1 Li px + 132 -0.752755 7 Li px 76 0.747429 5 Li pz + 74 0.662273 5 Li px 134 -0.657659 7 Li pz + 15 -0.427574 1 Li px 17 0.429425 1 Li pz + 103 0.394781 6 Li px 105 -0.395509 6 Li pz + 73 0.221476 5 Li s 131 -0.165960 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.482211D-02 - MO Center= -8.8D-02, -7.5D-01, -9.2D-02, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.425018D-02 + MO Center= -1.1D-01, -6.2D-01, -1.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.089644 1 Li s 73 -2.958706 5 Li s - 131 -2.964310 7 Li s 102 2.820911 6 Li s - 10 1.271271 1 Li s 98 1.270365 6 Li s - 33 -1.176158 2 H s 53 -1.178388 4 H s - 15 1.144814 1 Li px 17 1.092095 1 Li pz + 14 2.339061 1 Li s 131 -2.185851 7 Li s + 73 -2.156070 5 Li s 102 1.956136 6 Li s + 10 1.199823 1 Li s 98 1.199219 6 Li s + 33 -1.050269 2 H s 53 -1.054863 4 H s + 15 1.037517 1 Li px 17 1.025161 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.294239D-02 - MO Center= -4.8D-02, -8.8D-01, -5.3D-02, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.249767D-02 + MO Center= -2.3D-02, -8.9D-01, -2.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.760395 6 Li s 14 2.700946 1 Li s - 150 1.323357 8 H s 43 -1.265264 3 H s - 74 0.846554 5 Li px 98 -0.843990 6 Li s - 134 0.836355 7 Li pz 10 0.827593 1 Li s - 132 0.822871 7 Li px 76 0.813836 5 Li pz + 102 -3.343761 6 Li s 14 3.297560 1 Li s + 150 1.300569 8 H s 43 -1.246206 3 H s + 74 0.857405 5 Li px 10 0.845752 1 Li s + 134 0.847700 7 Li pz 98 -0.832659 6 Li s + 132 0.829789 7 Li px 76 0.821206 5 Li pz - Vector 30 Occ=0.000000D+00 E=-4.107465D-02 - MO Center= -3.3D-02, -1.1D+00, -4.1D-02, r^2= 4.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.089574D-02 + MO Center= -3.3D-02, -9.7D-01, -4.1D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.948896 5 Li s 131 -17.883357 7 Li s - 69 4.348578 5 Li s 127 -4.345104 7 Li s - 33 2.834678 2 H s 53 -2.827844 4 H s - 134 2.706275 7 Li pz 74 -2.665075 5 Li px - 76 2.598172 5 Li pz 132 -2.563924 7 Li px + 73 17.415363 5 Li s 131 -17.357880 7 Li s + 69 4.520832 5 Li s 127 -4.516826 7 Li s + 33 2.843918 2 H s 53 -2.837212 4 H s + 75 -2.554887 5 Li py 134 2.560213 7 Li pz + 74 -2.520650 5 Li px 133 2.517483 7 Li py - Vector 31 Occ=0.000000D+00 E=-3.943001D-02 - MO Center= -1.7D-01, 1.1D+00, 3.1D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.883815D-02 + MO Center= -2.4D-01, -9.7D-01, 2.7D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.450845 1 Li s 73 -12.884334 5 Li s - 131 -12.844949 7 Li s 102 12.518597 6 Li s - 133 3.092597 7 Li py 75 2.995508 5 Li py - 104 2.202547 6 Li py 16 2.170977 1 Li py - 74 1.445230 5 Li px 134 1.419239 7 Li pz + 73 2.912452 5 Li s 131 -1.953141 7 Li s + 133 -1.392655 7 Li py 76 1.253700 5 Li pz + 74 -1.205093 5 Li px 75 1.151172 5 Li py + 132 -1.133676 7 Li px 134 1.111162 7 Li pz + 127 1.081389 7 Li s 69 -1.072680 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.933159D-02 - MO Center= 2.5D-01, -8.1D-01, -2.2D-01, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.875259D-02 + MO Center= 3.2D-01, 1.1D+00, -1.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -1.618889 5 Li py 69 1.483756 5 Li s - 127 -1.478186 7 Li s 133 1.412012 7 Li py - 131 1.334367 7 Li s 132 1.020484 7 Li px - 134 -0.997449 7 Li pz 76 -0.952431 5 Li pz - 74 0.885827 5 Li px 101 0.683141 6 Li pz + 14 13.305865 1 Li s 131 -12.773686 7 Li s + 73 -12.577737 5 Li s 102 12.291089 6 Li s + 75 3.064028 5 Li py 133 2.955137 7 Li py + 104 2.162194 6 Li py 16 2.138822 1 Li py + 134 1.475675 7 Li pz 74 1.348995 5 Li px - Vector 33 Occ=0.000000D+00 E=-2.784249D-02 - MO Center= 1.2D-02, -3.8D-01, 1.0D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.728226D-02 + MO Center= -3.6D-04, -3.8D-01, -1.5D-03, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.517699 6 Li s 14 52.614603 1 Li s - 15 7.760233 1 Li px 103 7.751651 6 Li px - 17 7.662657 1 Li pz 105 7.604362 6 Li pz - 104 -5.040636 6 Li py 16 4.390833 1 Li py - 132 2.662336 7 Li px 76 2.628700 5 Li pz + 102 -53.023574 6 Li s 14 52.288903 1 Li s + 15 7.661362 1 Li px 103 7.631400 6 Li px + 17 7.566282 1 Li pz 105 7.484821 6 Li pz + 104 -5.105973 6 Li py 16 4.501833 1 Li py + 132 2.687977 7 Li px 76 2.652501 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.486994D-02 - MO Center= -8.1D-03, -1.7D+00, -1.8D-02, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.443536D-02 + MO Center= -2.5D-02, -1.7D+00, -3.4D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.164255 5 Li s 131 -4.154428 7 Li s - 75 -2.812706 5 Li py 133 2.822403 7 Li py - 105 2.527912 6 Li pz 103 -2.481583 6 Li px - 17 2.433563 1 Li pz 15 -2.390388 1 Li px - 69 -2.007448 5 Li s 127 2.006679 7 Li s + 73 4.187017 5 Li s 131 -4.174389 7 Li s + 75 -2.813187 5 Li py 133 2.822445 7 Li py + 105 2.496218 6 Li pz 17 2.472446 1 Li pz + 103 -2.449699 6 Li px 15 -2.428527 1 Li px + 69 -1.956413 5 Li s 127 1.955581 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.375458D-02 - MO Center= -2.2D-02, -1.5D+00, -2.0D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.296023D-02 + MO Center= -3.1D-02, -4.1D-01, 1.9D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.597417 1 Li s 102 -16.125564 6 Li s - 15 4.794632 1 Li px 103 4.745332 6 Li px - 105 4.763582 6 Li pz 17 4.631784 1 Li pz - 16 -3.743130 1 Li py 104 3.567285 6 Li py - 132 -1.828540 7 Li px 76 -1.747017 5 Li pz + 15 4.445575 1 Li px 105 4.440677 6 Li pz + 17 -3.987630 1 Li pz 103 -3.845293 6 Li px + 132 -3.005158 7 Li px 134 -3.019340 7 Li pz + 74 2.899974 5 Li px 76 2.784858 5 Li pz + 14 0.993312 1 Li s 102 -0.963646 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.341297D-02 - MO Center= -3.1D-02, -4.2D-01, -4.2D-02, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.290088D-02 + MO Center= 9.6D-03, -1.5D+00, -5.2D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.294400 1 Li pz 15 4.151258 1 Li px - 103 -4.159971 6 Li px 105 4.147740 6 Li pz - 74 2.960320 5 Li px 76 2.935884 5 Li pz - 132 -2.950450 7 Li px 134 -2.878315 7 Li pz - 13 0.762792 1 Li pz 11 -0.752315 1 Li px + 14 18.408798 1 Li s 102 -18.150407 6 Li s + 103 5.273496 6 Li px 17 5.144345 1 Li pz + 15 4.798648 1 Li px 105 4.781475 6 Li pz + 16 -3.583638 1 Li py 104 3.342050 6 Li py + 74 -1.814143 5 Li px 76 -1.809571 5 Li pz - Vector 37 Occ=0.000000D+00 E=-2.227803D-02 - MO Center= 1.9D-02, 3.6D+00, 6.6D-02, r^2= 8.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.116435D-02 + MO Center= 2.8D-03, 3.6D+00, 5.8D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.716827 5 Li s 131 -23.795869 7 Li s - 134 4.431870 7 Li pz 75 -4.348406 5 Li py - 74 -4.325291 5 Li px 133 4.316022 7 Li py - 76 4.267236 5 Li pz 132 -4.234630 7 Li px - 33 -2.562326 2 H s 53 2.573552 4 H s + 131 -23.913673 7 Li s 73 23.783447 5 Li s + 134 4.426711 7 Li pz 75 -4.367304 5 Li py + 133 4.342394 7 Li py 74 -4.311252 5 Li px + 76 4.302660 5 Li pz 132 -4.277864 7 Li px + 53 2.544848 4 H s 33 -2.526851 2 H s - Vector 38 Occ=0.000000D+00 E=-2.075880D-02 - MO Center= -7.9D-02, -1.5D+00, -1.0D-01, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.008942D-02 + MO Center= -6.7D-02, -1.6D+00, -9.7D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.835404 1 Li s 73 -20.028367 5 Li s - 131 -19.908706 7 Li s 102 19.162049 6 Li s - 16 4.690519 1 Li py 104 4.513221 6 Li py - 98 -3.653684 6 Li s 10 -3.565818 1 Li s - 134 3.209499 7 Li pz 74 3.167112 5 Li px + 14 21.146163 1 Li s 73 -20.495426 5 Li s + 131 -20.318456 7 Li s 102 19.712459 6 Li s + 16 4.750312 1 Li py 104 4.658598 6 Li py + 98 -3.505827 6 Li s 10 -3.382901 1 Li s + 134 3.203483 7 Li pz 74 3.170732 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.728539D-02 - MO Center= 1.7D-03, 8.4D-01, 5.9D-04, r^2= 7.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.670071D-02 + MO Center= 9.6D-03, 9.6D-01, 6.8D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.669522 1 Li s 73 -6.114131 5 Li s - 131 -6.134819 7 Li s 102 5.229882 6 Li s - 69 -4.474988 5 Li s 127 -4.467020 7 Li s - 10 1.921134 1 Li s 130 1.879885 7 Li pz - 70 1.845663 5 Li px 72 -1.796765 5 Li pz + 14 5.876609 1 Li s 131 -5.396102 7 Li s + 73 -5.367823 5 Li s 69 -4.542618 5 Li s + 102 4.523516 6 Li s 127 -4.534010 7 Li s + 10 2.099751 1 Li s 130 1.912075 7 Li pz + 70 1.877647 5 Li px 72 -1.828127 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.206553D-02 - MO Center= 1.9D-02, -3.6D-01, 1.6D-02, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.187477D-02 + MO Center= 1.4D-02, -3.4D-01, 1.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.626898 1 Li s 102 -39.023944 6 Li s - 10 11.109735 1 Li s 98 -10.913985 6 Li s - 15 5.375161 1 Li px 17 5.309732 1 Li pz - 103 5.290886 6 Li px 105 5.182776 6 Li pz - 104 -4.176220 6 Li py 11 3.907459 1 Li px + 14 39.011585 1 Li s 102 -38.580648 6 Li s + 10 11.068042 1 Li s 98 -10.902629 6 Li s + 15 5.248271 1 Li px 17 5.184885 1 Li pz + 103 5.179326 6 Li px 105 5.072609 6 Li pz + 104 -4.233926 6 Li py 16 3.919114 1 Li py - Vector 41 Occ=0.000000D+00 E=-9.075324D-03 - MO Center= -2.9D-03, -4.7D-01, -6.6D-03, r^2= 4.4D+01 + Vector 41 Occ=0.000000D+00 E=-8.666058D-03 + MO Center= 2.0D-03, -4.8D-01, -2.0D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.144906 6 Li s 73 -14.460476 5 Li s - 131 -14.429745 7 Li s 14 13.935515 1 Li s - 69 -3.448130 5 Li s 127 -3.448036 7 Li s - 98 3.009710 6 Li s 75 2.808662 5 Li py - 133 2.781144 7 Li py 100 2.294115 6 Li py + 102 14.731865 6 Li s 73 -14.244823 5 Li s + 131 -14.212685 7 Li s 14 13.919242 1 Li s + 69 -3.393566 5 Li s 127 -3.393635 7 Li s + 98 2.993374 6 Li s 75 2.783296 5 Li py + 133 2.755780 7 Li py 100 2.271947 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.206511D-03 - MO Center= -3.9D-02, -5.2D-01, -3.9D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-8.547702D-04 + MO Center= -3.7D-02, -5.6D-01, -3.8D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.260225 1 Li s 33 3.095399 2 H s - 53 3.092654 4 H s 102 2.943554 6 Li s - 73 -2.850960 5 Li s 98 -2.860434 6 Li s - 131 -2.828497 7 Li s 10 -2.578563 1 Li s - 15 1.522323 1 Li px 17 1.500890 1 Li pz + 14 4.510880 1 Li s 102 3.319636 6 Li s + 33 3.165610 2 H s 53 3.163024 4 H s + 73 -3.148686 5 Li s 131 -3.126340 7 Li s + 98 -2.841831 6 Li s 10 -2.585577 1 Li s + 15 1.552281 1 Li px 17 1.530719 1 Li pz - Vector 43 Occ=0.000000D+00 E= 5.317086D-03 - MO Center= 2.8D-02, -3.9D-01, 2.6D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.476142D-03 + MO Center= 2.9D-02, -3.9D-01, 2.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.096303 5 Li s 131 -1.093221 7 Li s - 17 0.891769 1 Li pz 15 -0.873865 1 Li px - 101 0.789207 6 Li pz 99 -0.782462 6 Li px - 128 0.763931 7 Li px 72 -0.757235 5 Li pz - 105 -0.738756 6 Li pz 103 0.728764 6 Li px + 73 1.112909 5 Li s 131 -1.108594 7 Li s + 17 0.895243 1 Li pz 15 -0.877550 1 Li px + 101 0.790804 6 Li pz 99 -0.784072 6 Li px + 128 0.761735 7 Li px 72 -0.755059 5 Li pz + 105 -0.739299 6 Li pz 103 0.729602 6 Li px - Vector 44 Occ=0.000000D+00 E= 8.467341D-03 - MO Center= -5.3D-02, 3.7D-01, -1.1D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 8.616995D-03 + MO Center= -8.4D-02, 3.5D-01, -8.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.410697 5 Li s 131 -18.221376 7 Li s - 53 4.733465 4 H s 33 -4.056859 2 H s - 74 -3.246474 5 Li px 134 3.235607 7 Li pz - 76 3.214224 5 Li pz 69 -3.066527 5 Li s - 132 -3.072957 7 Li px 127 2.013103 7 Li s + 73 18.480915 5 Li s 131 -18.431180 7 Li s + 53 4.481503 4 H s 33 -4.432276 2 H s + 134 3.282023 7 Li pz 74 -3.233212 5 Li px + 76 3.185228 5 Li pz 132 -3.131190 7 Li px + 69 -2.545119 5 Li s 127 2.474039 7 Li s - Vector 45 Occ=0.000000D+00 E= 8.476499D-03 - MO Center= -1.1D-01, 2.3D-01, -4.3D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 8.735030D-03 + MO Center= -7.8D-02, 2.5D-01, -7.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.432059 7 Li s 69 4.899860 5 Li s - 33 -3.746277 2 H s 53 -2.843451 4 H s - 131 -2.631032 7 Li s 71 -2.186102 5 Li py - 129 -2.019376 7 Li py 133 1.277700 7 Li py - 73 1.147430 5 Li s 12 -1.127413 1 Li py + 127 5.224177 7 Li s 69 5.175707 5 Li s + 33 -3.323782 2 H s 53 -3.256697 4 H s + 71 -2.116951 5 Li py 129 -2.098898 7 Li py + 133 1.174691 7 Li py 75 1.157145 5 Li py + 12 -1.121181 1 Li py 131 -1.028880 7 Li s - Vector 46 Occ=0.000000D+00 E= 1.107760D-02 - MO Center= 3.8D-02, -7.9D-01, 3.3D-02, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.135464D-02 + MO Center= 4.2D-02, -8.0D-01, 3.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.223058 6 Li s 14 -6.394939 1 Li s - 98 3.542276 6 Li s 10 -3.321213 1 Li s - 99 -2.130128 6 Li px 101 -2.091982 6 Li pz - 11 -1.902644 1 Li px 13 -1.876008 1 Li pz - 150 1.393043 8 H s 100 1.348789 6 Li py + 102 7.940266 6 Li s 14 -6.077254 1 Li s + 98 3.560219 6 Li s 10 -3.316525 1 Li s + 99 -2.129729 6 Li px 101 -2.091617 6 Li pz + 11 -1.898615 1 Li px 13 -1.872082 1 Li pz + 150 1.407624 8 H s 100 1.349847 6 Li py - Vector 47 Occ=0.000000D+00 E= 1.304606D-02 - MO Center= 2.1D-02, 5.7D-01, 2.8D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.324979D-02 + MO Center= 2.1D-02, 5.8D-01, 2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.643671 5 Li s 131 -11.602202 7 Li s - 75 -2.902953 5 Li py 133 2.889086 7 Li py - 33 -2.389024 2 H s 53 2.381690 4 H s - 17 1.939616 1 Li pz 130 1.924879 7 Li pz - 15 -1.912252 1 Li px 72 1.916674 5 Li pz + 73 11.360165 5 Li s 131 -11.322104 7 Li s + 75 -2.890715 5 Li py 133 2.878142 7 Li py + 33 -2.343348 2 H s 53 2.335713 4 H s + 17 1.921712 1 Li pz 72 1.915752 5 Li pz + 130 1.923788 7 Li pz 15 -1.894268 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.491343D-02 - MO Center= -5.2D-03, 3.8D-01, 1.4D-03, r^2= 4.0D+01 + Vector 48 Occ=0.000000D+00 E= 1.514771D-02 + MO Center= -3.1D-03, 4.2D-01, 3.6D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.107223 1 Li s 102 14.662034 6 Li s - 73 -14.549147 5 Li s 131 -14.537264 7 Li s - 69 -6.458355 5 Li s 127 -6.456423 7 Li s - 43 3.931246 3 H s 150 3.452233 8 H s - 16 3.105282 1 Li py 104 3.060002 6 Li py + 14 16.133998 1 Li s 102 14.707654 6 Li s + 73 -14.596078 5 Li s 131 -14.580300 7 Li s + 69 -6.489682 5 Li s 127 -6.487528 7 Li s + 43 3.967607 3 H s 150 3.480173 8 H s + 16 3.105680 1 Li py 104 3.061113 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.338267D-02 - MO Center= -2.2D-02, -5.2D-01, -2.1D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.347761D-02 + MO Center= -2.1D-02, -5.2D-01, -2.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.024269 5 Li s 131 -19.065216 7 Li s - 33 3.602508 2 H s 53 -3.582402 4 H s - 69 -3.529955 5 Li s 127 3.528546 7 Li s - 134 2.929463 7 Li pz 74 -2.865104 5 Li px - 76 2.816139 5 Li pz 132 -2.788142 7 Li px + 73 19.257273 5 Li s 131 -19.296941 7 Li s + 33 3.573098 2 H s 53 -3.554514 4 H s + 69 -3.531533 5 Li s 127 3.529031 7 Li s + 134 2.966758 7 Li pz 74 -2.901921 5 Li px + 76 2.852345 5 Li pz 132 -2.823890 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.604615D-02 - MO Center= -3.0D-03, -3.5D-01, -1.3D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.612936D-02 + MO Center= -3.4D-03, -3.8D-01, -1.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.124972 6 Li s 73 6.085571 5 Li s - 131 6.009541 7 Li s 14 -5.632009 1 Li s - 98 5.592726 6 Li s 10 5.531678 1 Li s - 69 -4.976933 5 Li s 127 -4.961539 7 Li s - 33 -4.598888 2 H s 53 -4.602524 4 H s + 102 -6.275548 6 Li s 73 6.235794 5 Li s + 131 6.165729 7 Li s 14 -5.791565 1 Li s + 98 5.557444 6 Li s 10 5.495582 1 Li s + 69 -4.908271 5 Li s 127 -4.893946 7 Li s + 33 -4.596695 2 H s 53 -4.599565 4 H s - Vector 51 Occ=0.000000D+00 E= 3.379864D-02 - MO Center= -3.2D-02, -8.6D-01, -3.7D-02, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.388280D-02 + MO Center= -3.3D-02, -8.5D-01, -3.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.097104 1 Li s 102 -43.816903 6 Li s - 98 7.884564 6 Li s 10 -7.727458 1 Li s - 15 6.685431 1 Li px 17 6.589751 1 Li pz - 103 6.592548 6 Li px 105 6.474627 6 Li pz - 104 -3.061240 6 Li py 43 2.755155 3 H s + 14 44.105078 1 Li s 102 -43.811052 6 Li s + 98 7.853208 6 Li s 10 -7.700132 1 Li s + 15 6.687122 1 Li px 17 6.591714 1 Li pz + 103 6.593579 6 Li px 105 6.475997 6 Li pz + 104 -3.058088 6 Li py 43 2.787086 3 H s - Vector 52 Occ=0.000000D+00 E= 3.894845D-02 - MO Center= 1.3D-01, -1.4D+00, 1.3D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.900957D-02 + MO Center= 1.4D-01, -1.4D+00, 1.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.687963 6 Li s 73 -12.834117 5 Li s - 131 -12.809126 7 Li s 14 9.915463 1 Li s - 69 8.305001 5 Li s 127 8.292819 7 Li s - 98 -7.539856 6 Li s 10 -6.629296 1 Li s - 150 -3.300773 8 H s 104 3.110247 6 Li py + 102 16.871826 6 Li s 73 -12.970049 5 Li s + 131 -12.942626 7 Li s 14 10.005186 1 Li s + 69 8.300021 5 Li s 127 8.287680 7 Li s + 98 -7.553305 6 Li s 10 -6.635545 1 Li s + 150 -3.285879 8 H s 104 3.138800 6 Li py - Vector 53 Occ=0.000000D+00 E= 3.990635D-02 - MO Center= -1.6D-01, 9.8D-01, -1.5D-01, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 3.994635D-02 + MO Center= -1.6D-01, 9.7D-01, -1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.296810 1 Li s 102 -19.628748 6 Li s - 43 -6.183185 3 H s 150 5.171006 8 H s - 10 -4.639581 1 Li s 15 3.140704 1 Li px - 17 3.109187 1 Li pz 103 2.679926 6 Li px - 105 2.629958 6 Li pz 42 2.138076 3 H s + 14 23.600382 1 Li s 102 -19.930769 6 Li s + 43 -6.166200 3 H s 150 5.161531 8 H s + 10 -4.662279 1 Li s 15 3.184575 1 Li px + 17 3.152537 1 Li pz 103 2.723580 6 Li px + 105 2.672950 6 Li pz 42 2.133872 3 H s - Vector 54 Occ=0.000000D+00 E= 4.537430D-02 - MO Center= 6.7D-01, -4.6D-01, 6.6D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.545123D-02 + MO Center= 6.8D-01, -4.7D-01, 6.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.261284 6 Li pz 69 2.249074 5 Li s - 127 -2.250956 7 Li s 103 2.221142 6 Li px - 101 2.150318 6 Li pz 99 -2.117246 6 Li px - 73 -1.878210 5 Li s 131 1.882502 7 Li s - 128 -1.498241 7 Li px 72 1.478681 5 Li pz + 69 2.308618 5 Li s 127 -2.310548 7 Li s + 105 -2.280304 6 Li pz 103 2.239917 6 Li px + 101 2.158551 6 Li pz 99 -2.125279 6 Li px + 73 -1.981302 5 Li s 131 1.985637 7 Li s + 128 -1.497848 7 Li px 72 1.478429 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.597054D-02 - MO Center= -7.1D-01, -8.7D-01, -7.1D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 4.603252D-02 + MO Center= -7.2D-01, -8.6D-01, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.668379 5 Li s 127 -3.680966 7 Li s - 73 -2.848055 5 Li s 131 2.844957 7 Li s - 13 2.123849 1 Li pz 11 -2.084389 1 Li px - 17 -1.974833 1 Li pz 15 1.951943 1 Li px - 71 -1.640756 5 Li py 129 1.633000 7 Li py + 69 3.640176 5 Li s 127 -3.652882 7 Li s + 73 -2.902573 5 Li s 131 2.899792 7 Li s + 13 2.134782 1 Li pz 11 -2.095157 1 Li px + 17 -2.010034 1 Li pz 15 1.986711 1 Li px + 71 -1.625881 5 Li py 129 1.618234 7 Li py - Vector 56 Occ=0.000000D+00 E= 5.093429D-02 - MO Center= -3.4D-02, -9.3D-01, -4.3D-02, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.105164D-02 + MO Center= -3.4D-02, -9.3D-01, -4.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.590247 1 Li py 10 2.547241 1 Li s - 100 -2.526307 6 Li py 98 -2.368669 6 Li s - 102 -2.379125 6 Li s 16 -2.169883 1 Li py - 14 2.132446 1 Li s 104 2.034310 6 Li py - 103 1.374901 6 Li px 105 1.357548 6 Li pz + 12 2.591532 1 Li py 10 2.542701 1 Li s + 100 -2.527902 6 Li py 102 -2.432019 6 Li s + 98 -2.366491 6 Li s 14 2.196435 1 Li s + 16 -2.187688 1 Li py 104 2.053502 6 Li py + 103 1.395123 6 Li px 105 1.377551 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.209208D-02 - MO Center= -6.8D-03, -3.5D-02, -5.5D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.221056D-02 + MO Center= -6.8D-03, -3.0D-02, -5.3D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.071695 5 Li s 131 -10.083892 7 Li s - 127 3.790010 7 Li s 69 -3.749564 5 Li s - 53 3.721406 4 H s 33 -3.680035 2 H s - 134 1.967706 7 Li pz 74 -1.929744 5 Li px - 76 1.885053 5 Li pz 132 -1.873967 7 Li px + 73 10.165131 5 Li s 131 -10.178269 7 Li s + 127 3.796009 7 Li s 69 -3.753722 5 Li s + 53 3.727034 4 H s 33 -3.683984 2 H s + 134 1.984489 7 Li pz 74 -1.945948 5 Li px + 76 1.901136 5 Li pz 132 -1.890200 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.469034D-02 - MO Center= -9.0D-03, -4.7D-02, -1.0D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.474509D-02 + MO Center= -9.9D-03, -4.7D-02, -1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.836184 1 Li s 98 4.655645 6 Li s - 33 -4.226618 2 H s 53 -4.181920 4 H s - 69 -3.607823 5 Li s 127 -3.552724 7 Li s - 102 -3.272913 6 Li s 73 2.488695 5 Li s - 131 2.378537 7 Li s 12 1.882788 1 Li py + 10 5.863377 1 Li s 98 4.639415 6 Li s + 33 -4.225895 2 H s 53 -4.179455 4 H s + 69 -3.616242 5 Li s 127 -3.559251 7 Li s + 102 -3.329851 6 Li s 73 2.507416 5 Li s + 131 2.390575 7 Li s 12 1.887476 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.522776D-02 - MO Center= 1.7D-02, -6.1D-01, 1.2D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.528011D-02 + MO Center= 1.8D-02, -6.1D-01, 1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.447742 1 Li s 102 -16.950316 6 Li s - 98 -9.562444 6 Li s 10 8.972006 1 Li s - 99 3.284973 6 Li px 101 3.231912 6 Li pz - 11 3.177004 1 Li px 13 3.134148 1 Li pz - 15 2.278122 1 Li px 17 2.258126 1 Li pz + 14 17.465853 1 Li s 102 -16.957926 6 Li s + 98 -9.575546 6 Li s 10 8.959410 1 Li s + 99 3.290502 6 Li px 101 3.237360 6 Li pz + 11 3.177222 1 Li px 13 3.134338 1 Li pz + 15 2.276025 1 Li px 17 2.256096 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.139250D-02 - MO Center= -2.4D-02, -4.9D-01, -2.7D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.144625D-02 + MO Center= -2.3D-02, -5.0D-01, -2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.116653 1 Li s 102 6.979187 6 Li s - 73 -6.689673 5 Li s 131 -6.683435 7 Li s - 69 -6.508670 5 Li s 127 -6.503582 7 Li s - 33 5.253329 2 H s 53 5.253659 4 H s - 43 1.994661 3 H s 71 1.813986 5 Li py + 14 7.131108 1 Li s 102 6.999664 6 Li s + 73 -6.705668 5 Li s 131 -6.700132 7 Li s + 69 -6.511260 5 Li s 127 -6.505972 7 Li s + 33 5.255268 2 H s 53 5.255721 4 H s + 43 1.993224 3 H s 71 1.815832 5 Li py - Vector 61 Occ=0.000000D+00 E= 1.341009D-01 + Vector 61 Occ=0.000000D+00 E= 1.341387D-01 MO Center= -1.0D-02, -4.1D-01, -1.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.558619 5 Li s 131 -1.549874 7 Li s - 14 1.536244 1 Li s 102 1.440861 6 Li s - 33 1.108779 2 H s 53 1.099074 4 H s - 94 -1.081739 6 Li s 6 -1.076214 1 Li s - 98 0.844155 6 Li s 85 -0.839031 5 Li dxz + 73 -1.576712 5 Li s 131 -1.568360 7 Li s + 14 1.555862 1 Li s 102 1.458624 6 Li s + 33 1.110991 2 H s 53 1.101295 4 H s + 94 -1.081756 6 Li s 6 -1.076226 1 Li s + 85 -0.838889 5 Li dxz 98 0.841612 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.387583D-01 + Vector 62 Occ=0.000000D+00 E= 1.387590D-01 MO Center= 1.3D-02, 3.0D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.846247 7 Li dxy 87 0.830413 5 Li dyz - 84 0.779503 5 Li dxy 145 -0.768501 7 Li dyz - 116 0.262852 6 Li dyz 113 -0.257832 6 Li dxy - 97 -0.241155 6 Li pz 95 0.238221 6 Li px - 88 0.225134 5 Li dzz 141 -0.220519 7 Li dxx + 142 -0.846247 7 Li dxy 87 0.830408 5 Li dyz + 84 0.779535 5 Li dxy 145 -0.768531 7 Li dyz + 116 0.262896 6 Li dyz 113 -0.257887 6 Li dxy + 97 -0.241172 6 Li pz 95 0.238248 6 Li px + 88 0.225020 5 Li dzz 141 -0.220410 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.517302D-01 + Vector 63 Occ=0.000000D+00 E= 1.517289D-01 MO Center= -4.1D-02, 2.1D-01, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.746456 2 H s 53 -3.739754 4 H s - 73 -1.254527 5 Li s 131 1.249290 7 Li s - 69 1.228779 5 Li s 127 -1.232820 7 Li s - 85 -0.698623 5 Li dxz 143 0.694544 7 Li dxz - 145 0.630006 7 Li dyz 84 -0.618868 5 Li dxy + 33 3.746796 2 H s 53 -3.740111 4 H s + 73 -1.257615 5 Li s 131 1.252372 7 Li s + 69 1.228931 5 Li s 127 -1.232961 7 Li s + 85 -0.698497 5 Li dxz 143 0.694422 7 Li dxz + 145 0.630007 7 Li dyz 84 -0.618847 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.591295D-01 + Vector 64 Occ=0.000000D+00 E= 1.591229D-01 MO Center= -2.3D-02, -3.5D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.234519 1 Li s 102 -2.153427 6 Li s - 150 -1.604520 8 H s 43 1.478250 3 H s - 149 -1.029551 8 H s 42 0.983617 3 H s - 27 -0.663345 1 Li dyy 115 0.631389 6 Li dyy - 84 0.552278 5 Li dxy 145 0.541204 7 Li dyz + 14 2.234894 1 Li s 102 -2.153047 6 Li s + 150 -1.604374 8 H s 43 1.478094 3 H s + 149 -1.029325 8 H s 42 0.983374 3 H s + 27 -0.663276 1 Li dyy 115 0.631341 6 Li dyy + 84 0.552254 5 Li dxy 145 0.541150 7 Li dyz - Vector 65 Occ=0.000000D+00 E= 1.603124D-01 + Vector 65 Occ=0.000000D+00 E= 1.603105D-01 MO Center= -2.4D-02, -1.7D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -0.522826 7 Li dxx 88 0.519311 5 Li dzz - 83 -0.489685 5 Li dxx 146 0.492105 7 Li dzz - 28 0.472387 1 Li dyz 25 -0.463929 1 Li dxy - 116 -0.461388 6 Li dyz 113 0.454101 6 Li dxy - 97 0.379898 6 Li pz 95 -0.373508 6 Li px + 141 -0.522799 7 Li dxx 88 0.519284 5 Li dzz + 83 -0.489683 5 Li dxx 146 0.492101 7 Li dzz + 28 0.472392 1 Li dyz 25 -0.463932 1 Li dxy + 116 -0.461410 6 Li dyz 113 0.454126 6 Li dxy + 97 0.379834 6 Li pz 95 -0.373456 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.748044D-01 + Vector 66 Occ=0.000000D+00 E= 1.748055D-01 MO Center= 2.5D-02, -1.0D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.262335 2 H s 53 -1.264607 4 H s - 86 -0.627570 5 Li dyy 144 0.622338 7 Li dyy - 145 0.582494 7 Li dyz 84 -0.562692 5 Li dxy - 87 0.485176 5 Li dyz 142 -0.487307 7 Li dxy - 32 -0.430406 2 H s 52 0.430612 4 H s + 33 1.262137 2 H s 53 -1.264425 4 H s + 86 -0.627448 5 Li dyy 144 0.622219 7 Li dyy + 145 0.582483 7 Li dyz 84 -0.562680 5 Li dxy + 87 0.485173 5 Li dyz 142 -0.487296 7 Li dxy + 32 -0.430333 2 H s 52 0.430540 4 H s - Vector 67 Occ=0.000000D+00 E= 1.874350D-01 + Vector 67 Occ=0.000000D+00 E= 1.874285D-01 MO Center= -1.5D-02, -3.3D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.434591 5 Li s 127 3.431815 7 Li s - 10 -2.119930 1 Li s 98 -2.047668 6 Li s - 43 -1.292340 3 H s 150 -1.034106 8 H s - 12 -0.902299 1 Li py 100 -0.898154 6 Li py - 114 0.873310 6 Li dxz 26 0.848753 1 Li dxz + 69 3.435153 5 Li s 127 3.432397 7 Li s + 10 -2.120311 1 Li s 98 -2.048137 6 Li s + 43 -1.292375 3 H s 150 -1.034178 8 H s + 12 -0.902737 1 Li py 100 -0.898642 6 Li py + 114 0.873372 6 Li dxz 26 0.848803 1 Li dxz - Vector 68 Occ=0.000000D+00 E= 2.126279D-01 + Vector 68 Occ=0.000000D+00 E= 2.126396D-01 MO Center= -3.2D-02, 3.7D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.793237 2 H s 53 -2.784532 4 H s - 73 -1.970894 5 Li s 131 1.948717 7 Li s - 127 1.780733 7 Li s 69 -1.732303 5 Li s - 143 -1.335755 7 Li dxz 85 1.324301 5 Li dxz - 72 -1.083760 5 Li pz 130 -1.088540 7 Li pz + 33 2.793262 2 H s 53 -2.784595 4 H s + 73 -1.966601 5 Li s 131 1.944274 7 Li s + 127 1.780826 7 Li s 69 -1.732335 5 Li s + 143 -1.335736 7 Li dxz 85 1.324268 5 Li dxz + 72 -1.084031 5 Li pz 130 -1.088800 7 Li pz - Vector 69 Occ=0.000000D+00 E= 2.162928D-01 + Vector 69 Occ=0.000000D+00 E= 2.162931D-01 MO Center= -2.6D-02, -5.1D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.174608 1 Li s 102 -3.164152 6 Li s - 98 1.583447 6 Li s 10 -1.481806 1 Li s - 7 -1.329114 1 Li px 9 -1.309089 1 Li pz - 95 -1.308855 6 Li px 97 -1.286473 6 Li pz - 142 0.949306 7 Li dxy 87 0.938657 5 Li dyz + 14 3.172452 1 Li s 102 -3.162737 6 Li s + 98 1.583627 6 Li s 10 -1.481717 1 Li s + 7 -1.328485 1 Li px 9 -1.308470 1 Li pz + 95 -1.308300 6 Li px 97 -1.285933 6 Li pz + 142 0.949270 7 Li dxy 87 0.938642 5 Li dyz - Vector 70 Occ=0.000000D+00 E= 2.187269D-01 - MO Center= 4.1D-02, -8.9D-01, 2.2D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.187391D-01 + MO Center= 4.1D-02, -8.9D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.642144 1 Li s 98 3.644867 6 Li s - 69 -3.446866 5 Li s 127 -3.424842 7 Li s - 32 -1.805485 2 H s 52 -1.806044 4 H s - 100 1.207597 6 Li py 71 1.176813 5 Li py - 129 1.166611 7 Li py 12 1.132301 1 Li py + 10 3.644229 1 Li s 98 3.647188 6 Li s + 69 -3.448217 5 Li s 127 -3.426177 7 Li s + 32 -1.806078 2 H s 52 -1.806666 4 H s + 100 1.208180 6 Li py 71 1.177231 5 Li py + 129 1.167023 7 Li py 12 1.132793 1 Li py - Vector 71 Occ=0.000000D+00 E= 2.222823D-01 + Vector 71 Occ=0.000000D+00 E= 2.222791D-01 MO Center= -2.9D-02, -1.1D+00, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.871813 1 Li dxx 29 -0.867086 1 Li dzz - 112 0.871249 6 Li dxx 117 -0.866278 6 Li dzz - 28 0.367389 1 Li dyz 25 -0.352621 1 Li dxy - 113 0.317247 6 Li dxy 116 -0.314125 6 Li dyz - 88 -0.297188 5 Li dzz 146 -0.297296 7 Li dzz + 24 0.871737 1 Li dxx 29 -0.867008 1 Li dzz + 112 0.871221 6 Li dxx 117 -0.866242 6 Li dzz + 28 0.367330 1 Li dyz 25 -0.352566 1 Li dxy + 113 0.317224 6 Li dxy 116 -0.314100 6 Li dyz + 88 -0.297212 5 Li dzz 146 -0.297334 7 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.259681D-01 + Vector 72 Occ=0.000000D+00 E= 2.259736D-01 MO Center= 1.9D-02, -1.1D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.287977 2 H s 53 4.286859 4 H s - 32 2.661440 2 H s 52 2.660815 4 H s - 98 -2.437097 6 Li s 10 -2.169943 1 Li s - 14 1.873183 1 Li s 102 1.603391 6 Li s - 69 -1.521295 5 Li s 127 -1.524709 7 Li s + 33 4.288216 2 H s 53 4.287091 4 H s + 32 2.660177 2 H s 52 2.659548 4 H s + 98 -2.436332 6 Li s 10 -2.169385 1 Li s + 14 1.875133 1 Li s 102 1.605747 6 Li s + 69 -1.522432 5 Li s 127 -1.525804 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.376407D-01 + Vector 73 Occ=0.000000D+00 E= 2.376387D-01 MO Center= -7.4D-02, -3.5D-01, -7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.452618 1 Li s 102 -1.945997 6 Li s - 98 -1.853089 6 Li s 14 1.439617 1 Li s - 149 1.271408 8 H s 42 -1.188078 3 H s - 11 0.944659 1 Li px 13 0.931981 1 Li pz - 43 -0.859369 3 H s 99 0.832163 6 Li px + 10 2.452963 1 Li s 102 -1.944458 6 Li s + 98 -1.853432 6 Li s 14 1.436378 1 Li s + 149 1.271261 8 H s 42 -1.188009 3 H s + 11 0.944912 1 Li px 13 0.932227 1 Li pz + 43 -0.859220 3 H s 99 0.832426 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.653566D-01 + Vector 74 Occ=0.000000D+00 E= 2.653579D-01 MO Center= -2.2D-03, 2.3D-02, -4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.430599 2 H s 53 2.419643 4 H s - 69 -1.524055 5 Li s 127 -1.529455 7 Li s - 42 1.251427 3 H s 85 1.047194 5 Li dxz - 143 1.042126 7 Li dxz 149 1.033629 8 H s - 123 -0.608694 7 Li s 65 -0.603551 5 Li s + 33 2.430664 2 H s 53 2.419702 4 H s + 69 -1.525368 5 Li s 127 -1.530751 7 Li s + 42 1.250754 3 H s 85 1.047055 5 Li dxz + 143 1.041973 7 Li dxz 149 1.033062 8 H s + 123 -0.607275 7 Li s 65 -0.602161 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.855287D-01 - MO Center= -1.8D-03, 1.3D-01, 2.7D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.855447D-01 + MO Center= -1.9D-03, 1.3D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -3.382954 2 H s 52 -3.353220 4 H s - 14 3.238434 1 Li s 131 -3.214646 7 Li s - 73 -3.149815 5 Li s 102 2.690664 6 Li s - 123 2.024618 7 Li s 65 1.993678 5 Li s - 125 -1.978546 7 Li py 67 -1.961295 5 Li py + 32 -3.383855 2 H s 52 -3.353917 4 H s + 14 3.245884 1 Li s 131 -3.222694 7 Li s + 73 -3.156821 5 Li s 102 2.698113 6 Li s + 123 2.024120 7 Li s 65 1.993019 5 Li s + 125 -1.978537 7 Li py 67 -1.961085 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.878597D-01 + Vector 76 Occ=0.000000D+00 E= 2.878562D-01 MO Center= 1.7D-02, -7.6D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.777273 5 Li s 131 3.702279 7 Li s - 69 3.641023 5 Li s 127 -3.613381 7 Li s - 52 -1.991122 4 H s 32 1.928867 2 H s - 65 1.728014 5 Li s 123 -1.686896 7 Li s - 67 -1.605789 5 Li py 125 1.558364 7 Li py + 73 -3.782221 5 Li s 131 3.706365 7 Li s + 69 3.641182 5 Li s 127 -3.613325 7 Li s + 52 -1.988923 4 H s 32 1.926106 2 H s + 65 1.726085 5 Li s 123 -1.684645 7 Li s + 67 -1.604602 5 Li py 125 1.556840 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.076120D-01 - MO Center= -1.1D-02, 5.6D-02, 2.7D-03, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.076186D-01 + MO Center= -1.1D-02, 5.6D-02, 2.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.166873 5 Li s 131 5.188666 7 Li s - 32 4.977319 2 H s 52 -4.973597 4 H s - 123 -2.814957 7 Li s 65 2.800853 5 Li s - 67 -2.270086 5 Li py 125 2.271438 7 Li py - 33 1.833438 2 H s 53 -1.825328 4 H s + 73 -5.168403 5 Li s 131 5.190194 7 Li s + 32 4.978825 2 H s 52 -4.974993 4 H s + 123 -2.815397 7 Li s 65 2.801260 5 Li s + 67 -2.270875 5 Li py 125 2.272253 7 Li py + 33 1.835038 2 H s 53 -1.826921 4 H s - Vector 78 Occ=0.000000D+00 E= 3.094024D-01 - MO Center= -2.1D-02, -3.8D-01, -9.7D-03, r^2= 1.0D+01 + Vector 78 Occ=0.000000D+00 E= 3.093923D-01 + MO Center= -2.1D-02, -3.8D-01, -9.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.730251 6 Li s 10 5.656226 1 Li s - 14 -2.471057 1 Li s 102 2.197691 6 Li s - 7 1.287740 1 Li px 9 1.283720 1 Li pz - 94 -1.256733 6 Li s 95 1.254679 6 Li px - 6 1.237633 1 Li s 97 1.235824 6 Li pz + 98 -5.729385 6 Li s 10 5.655584 1 Li s + 14 -2.467043 1 Li s 102 2.194860 6 Li s + 7 1.286629 1 Li px 9 1.282805 1 Li pz + 94 -1.255800 6 Li s 95 1.253750 6 Li px + 6 1.236780 1 Li s 97 1.235087 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.161163D-01 + Vector 79 Occ=0.000000D+00 E= 3.161097D-01 MO Center= -3.3D-02, -6.8D-01, -4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.114215 6 Li dyz 25 1.105288 1 Li dxy - 28 -1.102869 1 Li dyz 113 -1.077423 6 Li dxy - 84 -0.823450 5 Li dxy 87 -0.815304 5 Li dyz - 142 0.817773 7 Li dxy 145 0.799918 7 Li dyz - 11 0.613384 1 Li px 13 -0.611370 1 Li pz + 116 1.114209 6 Li dyz 25 1.105198 1 Li dxy + 28 -1.102740 1 Li dyz 113 -1.077401 6 Li dxy + 84 -0.823380 5 Li dxy 87 -0.815272 5 Li dyz + 142 0.817778 7 Li dxy 145 0.799792 7 Li dyz + 11 0.613579 1 Li px 13 -0.611533 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.203669D-01 - MO Center= 2.0D-02, 1.1D+00, 9.9D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.203932D-01 + MO Center= 2.0D-02, 1.1D+00, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.995611 5 Li s 131 2.938514 7 Li s - 102 -2.880579 6 Li s 14 -2.640093 1 Li s - 149 1.603277 8 H s 42 1.572821 3 H s - 43 -1.551774 3 H s 150 -1.450873 8 H s - 127 1.005762 7 Li s 69 0.995478 5 Li s + 73 3.001718 5 Li s 131 2.945278 7 Li s + 102 -2.885468 6 Li s 14 -2.647403 1 Li s + 149 1.603176 8 H s 42 1.572837 3 H s + 43 -1.552640 3 H s 150 -1.451663 8 H s + 127 1.005841 7 Li s 69 0.995675 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.351971D-01 + Vector 81 Occ=0.000000D+00 E= 3.352181D-01 MO Center= -1.3D-02, -9.6D-01, -1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.774245 1 Li s 102 -18.736636 6 Li s - 10 -3.481597 1 Li s 98 3.477040 6 Li s - 7 -2.952398 1 Li px 95 -2.946012 6 Li px - 9 -2.905588 1 Li pz 97 -2.896821 6 Li pz - 15 2.775380 1 Li px 17 2.737163 1 Li pz + 14 18.772943 1 Li s 102 -18.734908 6 Li s + 10 -3.481611 1 Li s 98 3.477016 6 Li s + 7 -2.951107 1 Li px 95 -2.944715 6 Li px + 9 -2.904315 1 Li pz 97 -2.895543 6 Li pz + 15 2.775420 1 Li px 17 2.737201 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.457945D-01 - MO Center= -3.8D-02, 6.2D-01, 4.6D-02, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.458052D-01 + MO Center= -3.7D-02, 6.2D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.298817 5 Li s 131 -5.204875 7 Li s - 52 -2.517403 4 H s 32 2.501031 2 H s - 144 -1.829121 7 Li dyy 86 1.777233 5 Li dyy - 123 1.783555 7 Li s 33 1.693244 2 H s - 65 -1.693480 5 Li s 53 -1.652057 4 H s + 73 5.301137 5 Li s 131 -5.209773 7 Li s + 52 -2.514454 4 H s 32 2.498595 2 H s + 144 -1.828370 7 Li dyy 86 1.777775 5 Li dyy + 123 1.783634 7 Li s 33 1.692454 2 H s + 65 -1.695859 5 Li s 53 -1.652104 4 H s - Vector 83 Occ=0.000000D+00 E= 3.464967D-01 - MO Center= 4.0D-02, 1.2D+00, -2.8D-02, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.465155D-01 + MO Center= 3.9D-02, 1.2D+00, -2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.537130 5 Li s 127 -3.486751 7 Li s - 14 3.293007 1 Li s 131 -2.571208 7 Li s - 43 2.359977 3 H s 73 -2.366951 5 Li s - 65 -2.316578 5 Li s 102 2.319679 6 Li s - 123 -2.248390 7 Li s 150 2.189147 8 H s + 69 -3.537695 5 Li s 127 -3.488595 7 Li s + 14 3.299279 1 Li s 131 -2.574665 7 Li s + 73 -2.376203 5 Li s 43 2.361026 3 H s + 65 -2.315541 5 Li s 102 2.326364 6 Li s + 123 -2.249160 7 Li s 150 2.190094 8 H s - Vector 84 Occ=0.000000D+00 E= 3.670892D-01 + Vector 84 Occ=0.000000D+00 E= 3.670981D-01 MO Center= -1.0D-02, -1.2D+00, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.619534 1 Li s 102 -11.638997 6 Li s - 15 1.363680 1 Li px 104 -1.357313 6 Li py - 17 1.348136 1 Li pz 103 1.334617 6 Li px - 105 1.305659 6 Li pz 16 1.270708 1 Li py - 94 1.051075 6 Li s 6 -1.028227 1 Li s + 14 11.635955 1 Li s 102 -11.655424 6 Li s + 15 1.365290 1 Li px 104 -1.359666 6 Li py + 17 1.349773 1 Li pz 103 1.336133 6 Li px + 105 1.307178 6 Li pz 16 1.272982 1 Li py + 94 1.054265 6 Li s 6 -1.031373 1 Li s - Vector 85 Occ=0.000000D+00 E= 3.690650D-01 - MO Center= -3.6D-02, -1.1D+00, -4.0D-02, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.690752D-01 + MO Center= -3.5D-02, -1.1D+00, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.898727 6 Li s 14 5.809976 1 Li s - 73 -5.547976 5 Li s 131 -5.545064 7 Li s - 10 -3.506109 1 Li s 98 -3.439686 6 Li s - 69 3.383841 5 Li s 127 3.382832 7 Li s - 6 -2.811902 1 Li s 94 -2.754518 6 Li s + 102 5.903749 6 Li s 14 5.815222 1 Li s + 73 -5.553484 5 Li s 131 -5.549561 7 Li s + 10 -3.506430 1 Li s 98 -3.440554 6 Li s + 69 3.384031 5 Li s 127 3.382906 7 Li s + 6 -2.812093 1 Li s 94 -2.755346 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.812077D-01 - MO Center= 7.3D-03, -2.9D-02, 1.7D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.812270D-01 + MO Center= 7.2D-03, -2.9D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.187370 5 Li s 131 -5.181126 7 Li s - 123 1.086194 7 Li s 65 -1.080042 5 Li s - 75 -1.027962 5 Li py 133 1.019774 7 Li py - 32 1.004333 2 H s 52 -1.001848 4 H s - 127 0.988581 7 Li s 69 -0.977235 5 Li s + 73 5.194821 5 Li s 131 -5.187819 7 Li s + 123 1.086418 7 Li s 65 -1.080126 5 Li s + 75 -1.029921 5 Li py 133 1.021615 7 Li py + 32 1.004243 2 H s 52 -1.001736 4 H s + 127 0.989036 7 Li s 69 -0.977763 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.853879D-01 - MO Center= -1.7D-01, 7.3D-01, 1.3D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.853987D-01 + MO Center= -1.7D-01, 7.3D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 0.994922 7 Li px 126 0.945889 7 Li pz - 68 -0.869795 5 Li pz 66 -0.849850 5 Li px - 120 -0.680134 7 Li px 128 -0.667444 7 Li px - 122 -0.638777 7 Li pz 130 -0.631283 7 Li pz - 64 0.611434 5 Li pz 62 0.585304 5 Li px + 124 0.995667 7 Li px 126 0.946580 7 Li pz + 68 -0.868704 5 Li pz 66 -0.848682 5 Li px + 120 -0.680545 7 Li px 128 -0.668181 7 Li px + 122 -0.639226 7 Li pz 130 -0.631826 7 Li pz + 64 0.610877 5 Li pz 62 0.584667 5 Li px - Vector 88 Occ=0.000000D+00 E= 3.855788D-01 + Vector 88 Occ=0.000000D+00 E= 3.855867D-01 MO Center= 1.4D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.988638 6 Li s 14 3.831047 1 Li s - 98 -2.555950 6 Li s 94 -2.347040 6 Li s - 6 2.200076 1 Li s 10 2.144921 1 Li s - 112 1.664371 6 Li dxx 117 1.656304 6 Li dzz - 24 -1.557353 1 Li dxx 29 -1.558439 1 Li dzz + 102 -3.995715 6 Li s 14 3.835366 1 Li s + 98 -2.554613 6 Li s 94 -2.345476 6 Li s + 6 2.199252 1 Li s 10 2.145019 1 Li s + 112 1.663773 6 Li dxx 117 1.655581 6 Li dzz + 24 -1.557072 1 Li dxx 29 -1.558229 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.904702D-01 - MO Center= -3.6D-03, -2.2D-02, -1.6D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 3.904809D-01 + MO Center= -3.5D-03, -2.2D-02, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.725902 5 Li s 127 3.717309 7 Li s - 10 -2.340932 1 Li s 98 -1.855588 6 Li s - 32 1.790390 2 H s 52 1.795381 4 H s - 65 1.761619 5 Li s 123 1.755487 7 Li s - 14 -1.662245 1 Li s 43 -1.538284 3 H s + 69 3.724039 5 Li s 127 3.715364 7 Li s + 10 -2.339112 1 Li s 98 -1.854273 6 Li s + 32 1.790450 2 H s 52 1.795466 4 H s + 65 1.761600 5 Li s 123 1.755412 7 Li s + 14 -1.663370 1 Li s 43 -1.536851 3 H s - Vector 90 Occ=0.000000D+00 E= 4.069099D-01 + Vector 90 Occ=0.000000D+00 E= 4.069217D-01 MO Center= -2.3D-02, -8.2D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.048665 2 H s 52 -3.049612 4 H s - 9 -1.812646 1 Li pz 97 -1.813364 6 Li pz - 131 -1.796294 7 Li s 7 1.781095 1 Li px - 73 1.786957 5 Li s 95 1.779859 6 Li px - 53 1.063319 4 H s 33 -1.055134 2 H s + 32 3.048672 2 H s 52 -3.049661 4 H s + 9 -1.812552 1 Li pz 97 -1.813275 6 Li pz + 131 -1.798033 7 Li s 7 1.780985 1 Li px + 73 1.788749 5 Li s 95 1.779712 6 Li px + 53 1.063124 4 H s 33 -1.054898 2 H s - Vector 91 Occ=0.000000D+00 E= 4.201560D-01 + Vector 91 Occ=0.000000D+00 E= 4.201633D-01 MO Center= 5.3D-02, -1.0D+00, 4.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.307031 6 Li s 73 -2.016960 5 Li s - 131 -2.010485 7 Li s 14 1.729863 1 Li s - 69 1.330356 5 Li s 127 1.331032 7 Li s - 96 -1.088083 6 Li py 8 -0.899154 1 Li py - 10 -0.832829 1 Li s 98 -0.835218 6 Li s + 102 2.311434 6 Li s 73 -2.020947 5 Li s + 131 -2.014555 7 Li s 14 1.733628 1 Li s + 69 1.328925 5 Li s 127 1.329612 7 Li s + 96 -1.088113 6 Li py 8 -0.899432 1 Li py + 10 -0.831826 1 Li s 98 -0.834237 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.327621D-01 + Vector 92 Occ=0.000000D+00 E= 4.327717D-01 MO Center= -1.2D-01, -4.3D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.439778 1 Li s 102 -2.302036 6 Li s - 26 2.153884 1 Li dxz 114 -2.123884 6 Li dxz - 95 1.777042 6 Li px 7 1.759268 1 Li px - 97 1.751814 6 Li pz 9 1.726349 1 Li pz - 8 -1.694559 1 Li py 149 1.468364 8 H s + 14 2.440808 1 Li s 102 -2.302419 6 Li s + 26 2.153422 1 Li dxz 114 -2.123437 6 Li dxz + 95 1.776831 6 Li px 7 1.759074 1 Li px + 97 1.751581 6 Li pz 9 1.726149 1 Li pz + 8 -1.694261 1 Li py 149 1.468131 8 H s - Vector 93 Occ=0.000000D+00 E= 4.589525D-01 - MO Center= -9.4D-03, -8.7D-01, -3.1D-03, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.589611D-01 + MO Center= -9.4D-03, -8.7D-01, -3.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.647704 2 H s 53 4.631081 4 H s - 32 -3.711472 2 H s 52 -3.677738 4 H s - 127 -2.150456 7 Li s 69 -2.138444 5 Li s - 14 1.907174 1 Li s 102 1.703397 6 Li s - 73 -1.633386 5 Li s 131 -1.619078 7 Li s + 33 4.647957 2 H s 53 4.631392 4 H s + 32 -3.711731 2 H s 52 -3.678084 4 H s + 127 -2.150555 7 Li s 69 -2.138473 5 Li s + 14 1.906959 1 Li s 102 1.703653 6 Li s + 73 -1.633772 5 Li s 131 -1.618536 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.607347D-01 - MO Center= 6.7D-03, -1.1D+00, 1.7D-03, r^2= 9.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.607383D-01 + MO Center= 6.6D-03, -1.1D+00, 1.6D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.787772 6 Li pz 9 -1.769550 1 Li pz - 95 -1.756305 6 Li px 7 1.743961 1 Li px - 116 0.990863 6 Li dyz 113 -0.968940 6 Li dxy - 28 -0.894268 1 Li dyz 25 0.888309 1 Li dxy - 124 -0.891814 7 Li px 68 0.873408 5 Li pz + 97 1.787501 6 Li pz 9 -1.769345 1 Li pz + 95 -1.756026 6 Li px 7 1.743762 1 Li px + 116 0.990615 6 Li dyz 113 -0.968702 6 Li dxy + 28 -0.894164 1 Li dyz 25 0.888209 1 Li dxy + 124 -0.891692 7 Li px 68 0.873267 5 Li pz - Vector 95 Occ=0.000000D+00 E= 4.660696D-01 - MO Center= -4.5D-02, -1.0D+00, -6.4D-02, r^2= 9.9D+00 + Vector 95 Occ=0.000000D+00 E= 4.660814D-01 + MO Center= -4.4D-02, -1.0D+00, -6.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.621624 4 H s 32 3.592120 2 H s - 53 2.962869 4 H s 33 -2.929451 2 H s - 73 1.816549 5 Li s 131 -1.819673 7 Li s - 67 -1.656737 5 Li py 125 1.647333 7 Li py - 86 1.569976 5 Li dyy 69 -1.559114 5 Li s + 52 -3.622207 4 H s 32 3.592723 2 H s + 53 2.963000 4 H s 33 -2.929715 2 H s + 73 1.820997 5 Li s 131 -1.824186 7 Li s + 67 -1.656900 5 Li py 125 1.647436 7 Li py + 86 1.570130 5 Li dyy 69 -1.559458 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.702638D-01 - MO Center= 7.4D-03, 6.2D-01, 1.5D-02, r^2= 7.0D+00 + Vector 96 Occ=0.000000D+00 E= 4.702451D-01 + MO Center= 7.5D-03, 6.2D-01, 1.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.482165 2 H s 52 2.472702 4 H s - 123 1.706153 7 Li s 65 1.695637 5 Li s - 86 -1.430231 5 Li dyy 144 -1.434530 7 Li dyy - 67 1.043881 5 Li py 125 1.045321 7 Li py - 141 -1.011102 7 Li dxx 88 -1.002460 5 Li dzz + 32 2.481823 2 H s 52 2.472239 4 H s + 123 1.706086 7 Li s 65 1.695510 5 Li s + 86 -1.430165 5 Li dyy 144 -1.434525 7 Li dyy + 67 1.043724 5 Li py 125 1.045224 7 Li py + 141 -1.011082 7 Li dxx 88 -1.002397 5 Li dzz - Vector 97 Occ=0.000000D+00 E= 4.892363D-01 + Vector 97 Occ=0.000000D+00 E= 4.892716D-01 MO Center= 7.3D-02, 2.0D+00, 8.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.523457 6 Li s 14 6.208786 1 Li s - 42 4.211994 3 H s 149 -4.198422 8 H s - 43 -4.094872 3 H s 150 3.976062 8 H s - 148 1.111068 8 H s 41 -1.086624 3 H s - 96 0.971234 6 Li py 103 0.974770 6 Li px + 102 -6.527002 6 Li s 14 6.211302 1 Li s + 42 4.212260 3 H s 149 -4.198480 8 H s + 43 -4.094846 3 H s 150 3.975903 8 H s + 148 1.111112 8 H s 41 -1.086809 3 H s + 96 0.970620 6 Li py 103 0.975357 6 Li px - Vector 98 Occ=0.000000D+00 E= 5.294838D-01 - MO Center= -7.3D-03, -2.7D-01, -8.7D-03, r^2= 9.0D+00 + Vector 98 Occ=0.000000D+00 E= 5.294897D-01 + MO Center= -7.4D-03, -2.7D-01, -8.7D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.716257 1 Li s 102 -7.704320 6 Li s - 7 -3.497089 1 Li px 95 -3.498521 6 Li px - 9 -3.444927 1 Li pz 97 -3.432817 6 Li pz - 24 -2.905423 1 Li dxx 112 2.917638 6 Li dxx - 29 -2.872105 1 Li dzz 117 2.878445 6 Li dzz + 14 7.718453 1 Li s 102 -7.708397 6 Li s + 7 -3.497157 1 Li px 95 -3.498554 6 Li px + 9 -3.445003 1 Li pz 97 -3.432863 6 Li pz + 24 -2.905568 1 Li dxx 112 2.917662 6 Li dxx + 29 -2.872260 1 Li dzz 117 2.878479 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.677871D-01 + MO Center= -2.0D-03, 4.2D-01, -7.9D-04, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.570408 5 Li s 131 -3.563359 7 Li s + 65 2.326138 5 Li s 123 -2.324129 7 Li s + 33 -1.827980 2 H s 53 1.824543 4 H s + 67 1.780065 5 Li py 125 -1.760832 7 Li py + 86 -1.724113 5 Li dyy 144 1.707275 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.738001D-01 + MO Center= -1.0D-02, -3.8D-01, -9.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.679645 6 Li s 6 3.642415 1 Li s + 102 2.141483 6 Li s 14 2.107738 1 Li s + 73 -1.989772 5 Li s 131 -1.981461 7 Li s + 33 1.932430 2 H s 53 1.924042 4 H s + 115 -1.753016 6 Li dyy 24 -1.738649 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.863470D-01 + MO Center= 1.6D-02, 5.1D-01, 1.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.958274 2 H s 52 -2.956363 4 H s + 65 1.649874 5 Li s 123 -1.652003 7 Li s + 53 0.997842 4 H s 33 -0.988957 2 H s + 131 -0.974198 7 Li s 73 0.964489 5 Li s + 88 -0.849601 5 Li dzz 141 0.841139 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.578747D-01 + MO Center= -2.1D-02, -9.3D-02, -2.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.368641 7 Li s 65 2.315080 5 Li s + 52 1.296455 4 H s 32 -1.269348 2 H s + 141 1.225203 7 Li dxx 146 1.212966 7 Li dzz + 88 -1.190146 5 Li dzz 83 -1.154916 5 Li dxx + 131 -1.037345 7 Li s 73 0.979409 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.617041D-01 + MO Center= 9.1D-03, 7.8D-01, -6.3D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.587587 5 Li s 102 2.579155 6 Li s + 131 -2.558137 7 Li s 14 2.531720 1 Li s + 126 -2.333737 7 Li pz 66 -2.309777 5 Li px + 68 2.264901 5 Li pz 65 -2.216030 5 Li s + 124 2.210614 7 Li px 123 -2.165298 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.721657D-01 + MO Center= -2.3D-02, -1.1D+00, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.871982 1 Li dxx 29 -0.866449 1 Li dzz + 112 0.863469 6 Li dxx 117 -0.853420 6 Li dzz + 9 -0.841689 1 Li pz 7 0.827800 1 Li px + 95 -0.830099 6 Li px 97 0.829918 6 Li pz + 37 -0.653239 2 H px 57 0.636946 4 H px + + Vector 105 Occ=0.000000D+00 E= 7.776627D-01 + MO Center= 1.2D-02, -6.5D-01, -7.3D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.248418 1 Li s 102 -2.184372 6 Li s + 94 2.167388 6 Li s 6 -1.529691 1 Li s + 98 -1.384674 6 Li s 7 -1.218958 1 Li px + 9 -1.195565 1 Li pz 150 1.107567 8 H s + 10 1.029281 1 Li s 115 -0.951092 6 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.071588D-01 + MO Center= 3.1D-02, 1.2D+00, 3.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.436125 1 Li s 94 1.439517 6 Li s + 14 1.291918 1 Li s 27 -1.045799 1 Li dyy + 73 -1.023347 5 Li s 131 -1.017091 7 Li s + 8 -0.998995 1 Li py 115 -0.994082 6 Li dyy + 32 -0.922869 2 H s 52 -0.925206 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.666029D-01 + MO Center= 8.3D-03, 1.7D+00, 1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.871504 3 H pz 47 0.857621 3 H px + 156 0.815132 8 H pz 154 -0.801954 8 H px + 32 -0.730960 2 H s 52 0.728499 4 H s + 66 0.479715 5 Li px 126 -0.481696 7 Li pz + 123 0.457623 7 Li s 65 -0.451713 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.728084D-01 + MO Center= 4.5D-02, -1.6D-01, 4.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.108062 2 H s 52 -3.106285 4 H s + 65 1.687324 5 Li s 123 -1.690992 7 Li s + 67 -1.170051 5 Li py 125 1.164382 7 Li py + 73 -0.938547 5 Li s 131 0.942279 7 Li s + 68 0.920612 5 Li pz 124 -0.919355 7 Li px + + Vector 109 Occ=0.000000D+00 E= 8.792416D-01 + MO Center= -5.7D-03, -3.3D-01, -1.3D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.794482 5 Li s 123 1.788954 7 Li s + 73 -1.025391 5 Li s 102 1.023002 6 Li s + 131 -1.019885 7 Li s 14 1.002054 1 Li s + 67 -0.884630 5 Li py 125 -0.872130 7 Li py + 96 -0.646925 6 Li py 126 -0.613081 7 Li pz + + Vector 110 Occ=0.000000D+00 E= 9.091879D-01 + MO Center= 3.1D-02, 9.5D-01, 3.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.758576 6 Li s 14 5.510684 1 Li s + 95 -1.835441 6 Li px 7 -1.810562 1 Li px + 97 -1.801507 6 Li pz 9 -1.785617 1 Li pz + 26 -1.128381 1 Li dxz 42 1.130187 3 H s + 114 1.062904 6 Li dxz 48 -1.020576 3 H py + + Vector 111 Occ=0.000000D+00 E= 9.497932D-01 + MO Center= 1.5D-02, -2.0D-01, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.323973 2 H s 52 3.322240 4 H s + 65 -1.371585 5 Li s 123 -1.366624 7 Li s + 149 1.209748 8 H s 42 1.176275 3 H s + 14 -0.773906 1 Li s 69 0.744220 5 Li s + 94 -0.743224 6 Li s 127 0.744388 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.111600D+00 + MO Center= -1.1D-02, 3.6D-01, 2.9D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.885731 5 Li dxy 136 -0.883237 7 Li dxy + 139 -0.875930 7 Li dyz 81 0.864311 5 Li dyz + 84 -0.618343 5 Li dxy 142 0.615564 7 Li dxy + 145 0.608861 7 Li dyz 87 -0.604100 5 Li dyz + 97 0.393696 6 Li pz 9 -0.390061 1 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.118788D+00 + MO Center= 6.1D-04, 7.8D-01, 4.8D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.481940 3 H s 148 -1.466427 8 H s + 94 -0.984555 6 Li s 6 0.872308 1 Li s + 78 -0.811845 5 Li dxy 139 -0.797444 7 Li dyz + 136 -0.748712 7 Li dxy 14 0.733427 1 Li s + 81 -0.733762 5 Li dyz 154 0.722889 8 H px + + Vector 114 Occ=0.000000D+00 E= 1.122048D+00 + MO Center= -3.7D-02, 6.7D-01, -2.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.036219 2 H s 53 -1.029713 4 H s + 79 0.717202 5 Li dxz 137 -0.720247 7 Li dxz + 81 -0.619829 5 Li dyz 136 0.601745 7 Li dxy + 139 -0.587535 7 Li dyz 78 0.574948 5 Li dxy + 145 0.467698 7 Li dyz 9 -0.458310 1 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.124429D+00 + MO Center= 2.2D-02, 5.2D-01, 3.0D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.676287 5 Li dzz 135 0.679545 7 Li dxx + 77 0.615265 5 Li dxx 140 -0.617601 7 Li dzz + 141 -0.457947 7 Li dxx 88 0.455484 5 Li dzz + 146 0.425474 7 Li dzz 83 -0.420546 5 Li dxx + 116 0.355146 6 Li dyz 113 -0.352317 6 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.126530D+00 + MO Center= 3.5D-03, -2.2D-01, -1.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.545854 1 Li s 98 -2.492943 6 Li s + 94 -1.136649 6 Li s 6 1.122753 1 Li s + 14 1.025847 1 Li s 102 -0.965065 6 Li s + 41 0.933869 3 H s 148 -0.918123 8 H s + 11 0.672713 1 Li px 13 0.662184 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.153744D+00 + MO Center= -4.6D-02, -5.5D-01, -8.6D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.836834 5 Li s 123 -1.838575 7 Li s + 127 -1.811889 7 Li s 73 -1.800569 5 Li s + 69 1.759513 5 Li s 131 1.709972 7 Li s + 33 1.122886 2 H s 53 -1.016823 4 H s + 19 0.756021 1 Li dxy 22 -0.744996 1 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.154654D+00 + MO Center= -1.6D-02, 3.2D-01, -6.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.721861 4 H s 33 1.656372 2 H s + 14 1.484327 1 Li s 131 -1.457822 7 Li s + 102 1.446393 6 Li s 73 -1.352466 5 Li s + 69 -1.090316 5 Li s 127 -0.979554 7 Li s + 10 -0.912708 1 Li s 79 -0.891338 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.162917D+00 + MO Center= -1.6D-02, -7.1D-01, -1.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.494197 5 Li s 127 2.497708 7 Li s + 98 -2.064823 6 Li s 10 -1.993225 1 Li s + 94 -1.205195 6 Li s 6 -1.115968 1 Li s + 131 -1.051623 7 Li s 73 -1.045655 5 Li s + 102 1.018348 6 Li s 14 1.002692 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.168078D+00 + MO Center= -1.2D-02, -9.3D-01, -2.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.718422 1 Li s 94 -3.719341 6 Li s + 27 -1.546692 1 Li dyy 115 1.546169 6 Li dyy + 10 1.359164 1 Li s 98 -1.361098 6 Li s + 114 -1.144018 6 Li dxz 26 1.131732 1 Li dxz + 108 0.910472 6 Li dxz 29 -0.903272 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.171088D+00 + MO Center= 2.4D-03, -1.3D+00, -2.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.883848 1 Li dyz 110 0.878535 6 Li dyz + 19 0.871444 1 Li dxy 107 -0.870486 6 Li dxy + 116 -0.797482 6 Li dyz 28 0.791548 1 Li dyz + 113 0.789187 6 Li dxy 25 -0.783633 1 Li dxy + 7 -0.444201 1 Li px 9 0.444717 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.187961D+00 + MO Center= -1.5D-01, -6.0D-01, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.710959 2 H s 53 1.679067 4 H s + 123 -1.279144 7 Li s 65 -1.261107 5 Li s + 21 -0.751960 1 Li dyy 102 0.751710 6 Li s + 98 -0.741304 6 Li s 6 0.665683 1 Li s + 109 -0.619817 6 Li dyy 32 -0.609047 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.195328D+00 + MO Center= -1.9D-02, 6.0D-02, -3.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.393696 4 H s 33 1.357536 2 H s + 85 0.970143 5 Li dxz 143 -0.967662 7 Li dxz + 79 -0.959238 5 Li dxz 137 0.952560 7 Li dxz + 65 0.751116 5 Li s 123 -0.723459 7 Li s + 68 -0.501234 5 Li pz 124 0.491883 7 Li px + + Vector 124 Occ=0.000000D+00 E= 1.197618D+00 + MO Center= 2.2D-02, -1.0D+00, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.849416 1 Li s 94 -1.844335 6 Li s + 14 -1.236631 1 Li s 102 1.171286 6 Li s + 10 1.087876 1 Li s 98 -1.034447 6 Li s + 108 1.034738 6 Li dxz 20 -1.000194 1 Li dxz + 114 -0.951744 6 Li dxz 26 0.940705 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.236205D+00 + MO Center= -1.6D-01, -1.4D-01, -1.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.497721 1 Li s 123 2.319675 7 Li s + 65 2.299036 5 Li s 94 1.996597 6 Li s + 102 1.481309 6 Li s 24 -1.122864 1 Li dxx + 29 -1.121072 1 Li dzz 27 -1.092849 1 Li dyy + 115 -1.074902 6 Li dyy 112 -1.063645 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.239183D+00 + MO Center= 2.2D-01, -7.7D-01, 2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.911482 1 Li s 102 -3.543109 6 Li s + 94 2.249507 6 Li s 6 -1.509846 1 Li s + 7 -1.014252 1 Li px 9 -1.001130 1 Li pz + 113 -0.931530 6 Li dxy 116 -0.911305 6 Li dyz + 95 -0.885976 6 Li px 109 -0.881265 6 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.264748D+00 + MO Center= 6.7D-02, -8.4D-01, 5.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.587832 6 Li dyz 107 0.574155 6 Li dxy + 106 -0.475318 6 Li dxx 23 0.471466 1 Li dzz + 111 0.473251 6 Li dzz 18 -0.467469 1 Li dxx + 19 -0.434915 1 Li dxy 22 0.433664 1 Li dyz + 81 -0.420508 5 Li dyz 136 0.419544 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.272650D+00 + MO Center= -1.0D-01, -4.1D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.844366 5 Li s 123 -3.816326 7 Li s + 86 -1.449148 5 Li dyy 88 -1.448254 5 Li dzz + 141 1.444381 7 Li dxx 144 1.441129 7 Li dyy + 83 -1.425188 5 Li dxx 146 1.417233 7 Li dzz + 80 -0.903993 5 Li dyy 138 0.892668 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.282916D+00 + MO Center= -1.9D-02, -7.7D-01, -2.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.191176 7 Li s 65 3.164631 5 Li s + 94 1.688689 6 Li s 6 1.643613 1 Li s + 10 -1.268979 1 Li s 98 -1.233967 6 Li s + 69 1.222365 5 Li s 127 1.224709 7 Li s + 20 0.976428 1 Li dxz 108 0.944126 6 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.321104D+00 + MO Center= -1.7D-03, -6.1D-01, -5.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.632192 5 Li s 131 -0.621937 7 Li s + 106 -0.511277 6 Li dxx 111 0.512931 6 Li dzz + 80 -0.507177 5 Li dyy 138 0.508124 7 Li dyy + 18 0.499122 1 Li dxx 23 -0.499908 1 Li dzz + 58 0.410658 4 H py 38 -0.408175 2 H py + + Vector 131 Occ=0.000000D+00 E= 1.343160D+00 + MO Center= 1.2D-01, 1.3D+00, 1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.016640 3 H s 148 -3.809086 8 H s + 102 -2.692549 6 Li s 154 2.131814 8 H px + 156 2.099898 8 H pz 47 2.044333 3 H px + 49 2.012303 3 H pz 42 1.802302 3 H s + 149 -1.486270 8 H s 150 1.418397 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.351724D+00 + MO Center= -8.3D-02, 2.2D-01, -8.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.519503 1 Li s 148 -2.270028 8 H s + 41 1.882579 3 H s 94 -1.826489 6 Li s + 73 -1.442182 5 Li s 131 -1.438072 7 Li s + 69 1.381549 5 Li s 127 1.379972 7 Li s + 8 -1.283665 1 Li py 10 -1.187285 1 Li s + + Vector 133 Occ=0.000000D+00 E= 1.477748D+00 + MO Center= -4.0D-02, -1.1D-01, -3.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.473002 5 Li s 123 12.503433 7 Li s + 6 10.458277 1 Li s 94 9.859233 6 Li s + 83 -4.222452 5 Li dxx 141 -4.231674 7 Li dxx + 146 -4.239974 7 Li dzz 86 -4.208630 5 Li dyy + 88 -4.227379 5 Li dzz 144 -4.216096 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.490671D+00 + MO Center= 7.3D-04, 8.8D-01, 4.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.546482 5 Li s 123 -16.539130 7 Li s + 86 -5.628397 5 Li dyy 144 5.619469 7 Li dyy + 83 -5.469859 5 Li dxx 88 -5.458508 5 Li dzz + 141 5.453016 7 Li dxx 146 5.476412 7 Li dzz + 61 -2.829454 5 Li s 119 2.828154 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.555262D+00 + MO Center= 2.6D-02, -6.0D-01, 1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.296830 6 Li s 6 13.564722 1 Li s + 65 -10.881636 5 Li s 123 -10.854014 7 Li s + 115 -5.229296 6 Li dyy 112 -5.027107 6 Li dxx + 117 -5.022817 6 Li dzz 27 -4.954564 1 Li dyy + 24 -4.792948 1 Li dxx 29 -4.795630 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.573354D+00 + MO Center= -4.8D-02, -1.5D+00, -5.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.833102 1 Li s 94 -16.563042 6 Li s + 24 -6.301606 1 Li dxx 29 -6.282975 1 Li dzz + 112 6.166083 6 Li dxx 117 6.144095 6 Li dzz + 27 -5.783902 1 Li dyy 115 5.684699 6 Li dyy + 14 3.628212 1 Li s 102 -3.507851 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.328966D+00 + MO Center= 4.0D-02, 1.9D+00, 5.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.468414 3 H s 148 -3.376906 8 H s + 42 -2.128638 3 H s 149 2.004848 8 H s + 43 1.787480 3 H s 150 -1.641229 8 H s + 40 -1.163743 3 H s 147 1.097531 8 H s + 102 1.087516 6 Li s 14 -0.785343 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.342808D+00 + MO Center= 6.2D-02, 1.1D+00, 5.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.943402 5 Li s 127 1.940933 7 Li s + 148 -1.550900 8 H s 65 1.497186 5 Li s + 123 1.498581 7 Li s 52 1.434244 4 H s + 32 1.418695 2 H s 150 -1.360598 8 H s + 149 1.332325 8 H s 14 -1.319257 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.367966D+00 + MO Center= -2.0D-02, -9.7D-01, -2.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.920036 2 H s 52 -2.913386 4 H s + 31 -1.977715 2 H s 51 1.974169 4 H s + 33 -1.491611 2 H s 53 1.489308 4 H s + 30 1.164487 2 H s 50 -1.162390 4 H s + 73 0.987746 5 Li s 131 -0.980165 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.378901D+00 + MO Center= -3.5D-03, -3.7D-02, -5.4D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.197166 2 H s 52 2.190412 4 H s + 31 -1.670307 2 H s 51 -1.666436 4 H s + 33 -1.619339 2 H s 53 -1.617072 4 H s + 41 1.061038 3 H s 98 0.992925 6 Li s + 10 0.986067 1 Li s 30 0.976132 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.132416D+00 + MO Center= 5.7D-02, 1.9D+00, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.862805 5 Li s 123 0.862667 7 Li s + 148 0.706018 8 H s 41 0.696191 3 H s + 44 0.540104 3 H px 151 -0.537504 8 H px + 46 0.532096 3 H pz 153 -0.529103 8 H pz + 149 -0.476918 8 H s 6 -0.467686 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.728852D+00 + MO Center= 3.5D-02, 9.2D-01, 6.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.913528 5 Li s 123 0.909033 7 Li s + 14 -0.801660 1 Li s 94 0.762443 6 Li s + 73 0.751042 5 Li s 131 0.749345 7 Li s + 152 0.742453 8 H py 45 0.687551 3 H py + 102 -0.690507 6 Li s 42 0.673982 3 H s + + Vector 143 Occ=0.000000D+00 E= 3.730636D+00 + MO Center= 4.7D-02, 9.7D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.885145 4 H s 32 0.860778 2 H s + 153 0.519062 8 H pz 46 0.512339 3 H pz + 151 -0.509045 8 H px 44 -0.504825 3 H px + 67 -0.365752 5 Li py 125 0.365163 7 Li py + 156 -0.328335 8 H pz 49 -0.323698 3 H pz + + Vector 144 Occ=0.000000D+00 E= 3.765312D+00 + MO Center= 3.9D-03, 6.5D-01, 7.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.134949 1 Li s 94 -1.108316 6 Li s + 45 0.714469 3 H py 98 0.644583 6 Li s + 152 -0.637379 8 H py 10 -0.569602 1 Li s + 48 -0.558377 3 H py 155 0.500026 8 H py + 54 -0.418257 4 H px 36 -0.410595 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.774176D+00 + MO Center= 4.4D-02, 1.9D+00, 5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.657081 3 H pz 44 0.647187 3 H px + 153 0.632012 8 H pz 151 -0.622657 8 H px + 49 0.523726 3 H pz 47 -0.516049 3 H px + 156 -0.507133 8 H pz 154 0.499529 8 H px + 141 0.122271 7 Li dxx 88 -0.121461 5 Li dzz + + Vector 146 Occ=0.000000D+00 E= 3.821969D+00 + MO Center= 1.9D-02, 1.0D-02, 1.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.066031 2 H s 52 -1.067090 4 H s + 65 0.747773 5 Li s 123 -0.744717 7 Li s + 35 -0.442730 2 H py 55 0.438625 4 H py + 56 0.439669 4 H pz 34 -0.430153 2 H px + 36 0.402802 2 H pz 54 -0.398443 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.850502D+00 + MO Center= 4.1D-03, -9.7D-01, -4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.669290 4 H px 36 0.644933 2 H pz + 34 0.628521 2 H px 56 -0.630027 4 H pz + 57 0.516591 4 H px 39 -0.497649 2 H pz + 37 -0.485253 2 H px 59 0.486511 4 H pz + 7 0.334123 1 Li px 97 0.326076 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.854634D+00 + MO Center= -1.8D-02, 2.7D-01, 2.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.803778 6 Li s 14 2.770132 1 Li s + 7 -0.909347 1 Li px 9 -0.904416 1 Li pz + 95 -0.888990 6 Li px 97 -0.864350 6 Li pz + 112 0.647116 6 Li dxx 24 -0.635284 1 Li dxx + 29 -0.633871 1 Li dzz 117 0.631906 6 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.898756D+00 + MO Center= -1.3D-02, -1.0D+00, -3.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.757820 4 H py 35 0.748455 2 H py + 58 0.651293 4 H py 38 -0.643327 2 H py + 67 0.450478 5 Li py 125 -0.443963 7 Li py + 36 0.386922 2 H pz 56 0.386101 4 H pz + 34 -0.381206 2 H px 54 -0.375843 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.923829D+00 + MO Center= 1.2D-02, -4.4D-02, 1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.268062 2 H s 52 1.266886 4 H s + 65 -0.812924 5 Li s 123 -0.815900 7 Li s + 35 -0.761352 2 H py 55 -0.756225 4 H py + 14 -0.692261 1 Li s 38 0.664945 2 H py + 58 0.660511 4 H py 149 0.586004 8 H s + + Vector 151 Occ=0.000000D+00 E= 3.954053D+00 + MO Center= -1.6D-02, -9.6D-01, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.791601 2 H s 52 0.791140 4 H s + 56 -0.627713 4 H pz 6 -0.622733 1 Li s + 34 -0.619728 2 H px 36 0.616810 2 H pz + 54 0.603796 4 H px 94 -0.581895 6 Li s + 59 0.561031 4 H pz 37 0.553934 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.315494D+00 + MO Center= -1.5D-02, 8.0D-01, 1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.213575 7 Li s 65 3.187707 5 Li s + 118 1.160600 7 Li s 60 -1.151113 5 Li s + 119 -0.927944 7 Li s 61 0.920316 5 Li s + 141 0.818040 7 Li dxx 144 0.820531 7 Li dyy + 146 0.818658 7 Li dzz 83 -0.812927 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.323945D+00 + MO Center= 3.9D-02, 7.3D-01, 1.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.035151 5 Li s 123 3.009431 7 Li s + 60 -1.146285 5 Li s 118 -1.136789 7 Li s + 61 0.937177 5 Li s 119 0.929484 7 Li s + 86 -0.757508 5 Li dyy 144 -0.751558 7 Li dyy + 88 -0.711993 5 Li dzz 80 -0.705082 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.326757D+00 + MO Center= -5.5D-02, -1.4D+00, -6.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.231277 1 Li s 94 -3.160677 6 Li s + 1 -1.154828 1 Li s 89 1.122430 6 Li s + 2 0.922629 1 Li s 90 -0.894944 6 Li s + 27 -0.807778 1 Li dyy 24 -0.789676 1 Li dxx + 29 -0.791066 1 Li dzz 115 0.772479 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.387661D+00 + MO Center= -2.1D-02, -1.3D+00, -2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.005913 1 Li s 94 3.020395 6 Li s + 1 -1.115366 1 Li s 89 -1.118458 6 Li s + 2 0.909033 1 Li s 90 0.910022 6 Li s + 112 -0.778458 6 Li dxx 117 -0.778527 6 Li dzz + 24 -0.769541 1 Li dxx 29 -0.769207 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.866919D+00 + MO Center= 5.7D-02, 2.0D+00, 6.7D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.255823 3 H s 148 -1.261719 8 H s + 42 0.965310 3 H s 149 -0.968031 8 H s + 47 0.907685 3 H px 154 0.910039 8 H px + 49 0.893657 3 H pz 156 0.896409 8 H pz + 44 -0.774002 3 H px 151 -0.775214 8 H px alpha - beta orbital overlaps @@ -37426,28 +58686,28 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 14 12 15 16 19 17 18 22 - overlap 0.905 0.870 0.972 0.854 0.735 0.740 0.842 0.798 0.908 0.652 + beta 11 13 14 12 16 15 19 17 18 22 + overlap 0.905 0.871 0.972 0.854 0.876 0.870 0.838 0.798 0.909 0.659 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 23 27 28 24 20 25 26 30 29 - overlap 0.853 0.885 0.980 0.623 0.612 0.959 0.719 0.955 0.827 0.813 + overlap 0.853 0.885 0.982 0.612 0.616 0.960 0.724 0.941 0.859 0.810 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 36 35 34 37 39 38 40 - overlap 0.895 0.962 0.938 0.938 0.896 0.773 0.800 0.860 0.853 0.940 + beta 31 32 33 35 36 34 37 39 38 40 + overlap 0.932 0.963 0.944 0.952 0.898 0.881 0.891 0.783 0.779 0.934 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 47 44 46 48 49 50 - overlap 0.928 0.882 0.977 0.847 0.704 0.692 0.933 0.864 0.968 0.899 + beta 41 42 43 45 44 47 46 48 49 50 + overlap 0.929 0.881 0.977 0.851 0.697 0.713 0.933 0.861 0.967 0.900 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.850 0.758 0.869 0.854 0.736 0.929 0.953 0.959 0.949 0.932 + overlap 0.850 0.759 0.862 0.847 0.734 0.929 0.953 0.959 0.949 0.932 alpha 61 62 63 64 65 66 67 68 69 70 @@ -37457,7 +58717,7 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 72 69 73 74 76 75 78 77 79 80 - overlap 0.745 0.784 0.990 0.948 0.992 0.950 0.991 0.917 0.921 0.982 + overlap 0.741 0.780 0.990 0.948 0.992 0.950 0.991 0.916 0.920 0.982 alpha 81 82 83 84 85 86 87 88 89 90 @@ -37467,22 +58727,22 @@ task dft frequencies numerical alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 92 93 96 95 94 98 99 100 - overlap 0.794 0.950 0.863 0.979 0.960 0.995 0.994 0.964 0.997 0.994 + overlap 0.793 0.949 0.863 0.979 0.960 0.995 0.994 0.964 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 103 102 105 104 106 107 108 109 110 - overlap 0.971 0.988 0.971 0.996 0.998 0.996 0.993 0.990 0.998 0.998 + overlap 0.971 0.988 0.971 0.996 0.998 0.996 0.992 0.990 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 116 114 113 115 117 119 119 121 - overlap 0.997 0.733 0.930 0.869 0.931 0.745 0.889 0.693 0.695 0.989 + overlap 0.997 0.733 0.931 0.869 0.932 0.745 0.889 0.692 0.696 0.989 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 122 123 124 125 126 128 127 129 131 - overlap 0.855 0.791 0.988 0.855 0.966 0.947 0.982 0.986 0.987 0.931 + overlap 0.855 0.792 0.988 0.855 0.966 0.947 0.982 0.986 0.987 0.931 alpha 131 132 133 134 135 136 137 138 139 140 @@ -37492,7 +58752,7 @@ task dft frequencies numerical alpha 141 142 143 144 145 146 147 148 149 150 beta 141 143 142 144 146 145 147 150 148 149 - overlap 0.995 0.899 0.944 0.947 0.898 0.948 0.949 0.918 0.929 0.999 + overlap 0.995 0.899 0.944 0.947 0.898 0.947 0.949 0.918 0.929 0.999 alpha 151 152 153 154 155 156 @@ -37507,13 +58767,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.01731318 y = -0.38812477 z = -0.01868124 + x = -0.01730721 y = -0.38820638 z = -0.01867623 moments of inertia (a.u.) ------------------ - 375.006304201961 -1.089783692556 82.858278398275 - -1.089783692556 423.835394121080 -0.473583212394 - 82.858278398275 -0.473583212394 372.258174728020 + 375.036046377403 -1.090079744459 82.867753789072 + -1.090079744459 423.873735977697 -0.474028831753 + 82.867753789072 -0.474028831753 372.286961699650 Multipole analysis of the density --------------------------------- @@ -37522,18 +58782,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.012396 0.104906 0.061386 -0.153896 - 1 0 1 0 0.107346 1.147964 2.214234 -3.254852 - 1 0 0 1 0.015405 0.108091 0.070536 -0.163222 + 1 1 0 0 0.012358 0.104819 0.061372 -0.153833 + 1 0 1 0 0.108259 1.149389 2.214594 -3.255724 + 1 0 0 1 0.015373 0.108018 0.070524 -0.163169 - 2 2 0 0 -4.397248 -56.911009 -42.682782 95.196542 - 2 1 1 0 0.282829 -0.208085 -0.584505 1.075420 - 2 1 0 1 -8.467710 12.755144 18.577017 -39.799871 - 2 0 2 0 -4.992758 -51.462295 -44.123235 90.592772 - 2 0 1 1 0.234775 -0.130302 -0.506881 0.871959 - 2 0 0 2 -4.130817 -57.356349 -43.287806 96.513339 + 2 2 0 0 -4.397365 -56.916616 -42.685293 95.204544 + 2 1 1 0 0.282867 -0.208119 -0.584578 1.075564 + 2 1 0 1 -8.470628 12.754991 18.578409 -39.804028 + 2 0 2 0 -4.991802 -51.465266 -44.126564 90.600028 + 2 0 1 1 0.234828 -0.130368 -0.506996 0.872192 + 2 0 0 2 -4.130840 -57.362137 -43.290442 96.521739 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -37549,26 +58869,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.195609 -2.599843 -2.174868 -0.001327 -0.001976 -0.001314 - 2 h -2.073319 -1.871500 2.026149 0.000113 0.002007 -0.000164 - 3 h -0.499002 3.726478 -0.471450 -0.004314 -0.000929 -0.004247 - 4 h 2.004492 -1.852043 -2.114939 -0.000168 0.001998 0.000116 - 5 li 3.117538 1.534175 -3.165160 0.000254 0.001172 0.000002 - 6 li 2.100799 -2.734696 2.053097 0.001277 -0.001884 0.001243 - 7 li -3.123058 1.501904 3.177958 -0.000010 0.001179 0.000262 - 8 h 0.714923 3.637594 0.723939 0.004174 -0.001567 0.004104 + 1 li -2.195690 -2.599990 -2.174954 -0.001326 -0.001976 -0.001314 + 2 h -2.073341 -1.871519 2.026151 0.000113 0.002006 -0.000164 + 3 h -0.498974 3.726698 -0.471421 -0.004316 -0.000928 -0.004250 + 4 h 2.004496 -1.852063 -2.114958 -0.000167 0.001997 0.000115 + 5 li 3.117711 1.534108 -3.165309 0.000254 0.001172 0.000001 + 6 li 2.100880 -2.734852 2.053177 0.001277 -0.001883 0.001243 + 7 li -3.123200 1.501838 3.178139 -0.000011 0.001178 0.000262 + 8 h 0.714881 3.637849 0.723901 0.004176 -0.001566 0.004106 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.62 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 5.62 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -29.68878048 -7.5D-04 0.00431 0.00203 0.10396 0.25104 624.3 +@ 8 -29.68878079 -7.5D-04 0.00432 0.00204 0.10402 0.25115 42.3 @@ -37603,9 +58923,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -37629,7 +58949,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -37641,1984 +58961,3191 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 604.3 - Time prior to 1st pass: 604.3 + Time after variat. SCF: 42.5 + Time prior to 1st pass: 42.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000052827635 + Grid integrated density: 15.000052801347 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6890796448 -4.81D+01 3.56D-04 2.14D-05 608.6 - 6.42D-05 1.52D-05 - Grid integrated density: 15.000052842520 + d= 0,ls=0.0,diis 1 -29.6890800620 -4.81D+01 3.51D-04 2.16D-05 42.8 + 6.40D-05 1.55D-05 + Grid integrated density: 15.000052822913 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6890979519 -1.83D-05 1.83D-04 1.92D-05 613.0 - 1.30D-05 9.84D-07 - Grid integrated density: 15.000052980428 + d= 0,ls=0.0,diis 2 -29.6890986450 -1.86D-05 1.83D-04 1.84D-05 43.0 + 1.26D-05 9.41D-07 + Grid integrated density: 15.000052957458 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6891025435 -4.59D-06 1.13D-04 2.71D-06 617.2 - 8.47D-06 5.22D-07 - Grid integrated density: 15.000052925553 + d= 0,ls=0.0,diis 3 -29.6891028112 -4.17D-06 1.16D-04 2.89D-06 43.2 + 8.36D-06 5.17D-07 + Grid integrated density: 15.000052902176 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6891034541 -9.11D-07 6.25D-05 5.24D-07 621.5 - 4.39D-06 2.84D-07 - Grid integrated density: 15.000052946216 + d= 0,ls=0.0,diis 4 -29.6891037695 -9.58D-07 6.30D-05 5.39D-07 43.5 + 4.38D-06 2.91D-07 + Grid integrated density: 15.000052922643 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6891041303 -6.76D-07 2.42D-05 9.68D-08 625.8 - 1.66D-06 4.88D-08 - Grid integrated density: 15.000052952761 + d= 0,ls=0.0,diis 5 -29.6891044787 -7.09D-07 2.40D-05 9.50D-08 43.7 + 1.63D-06 4.74D-08 + Grid integrated density: 15.000052929338 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6891042955 -1.65D-07 6.30D-06 5.47D-09 630.1 - 6.81D-07 3.96D-09 + d= 0,ls=0.0,diis 6 -29.6891046387 -1.60D-07 6.24D-06 5.52D-09 44.0 + 6.96D-07 3.96D-09 - Total DFT energy = -29.689104295455 - One electron energy = -75.416206321677 - Coulomb energy = 33.160427709303 - Exchange-Corr. energy = -5.820354565018 - Nuclear repulsion energy = 18.387028881936 + Total DFT energy = -29.689104638715 + One electron energy = -75.414625803491 + Coulomb energy = 33.159645368412 + Exchange-Corr. energy = -5.820354787864 + Nuclear repulsion energy = 18.386230584228 - Numeric. integr. density = 15.000052952761 + Numeric. integr. density = 15.000052929338 - Total iterative time = 25.9s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.786544D+00 + Vector 1 Occ=1.000000D+00 E=-1.786547D+00 MO Center= -1.7D+00, 7.8D-01, 1.7D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587074 7 Li s 119 0.434737 7 Li s + 118 0.587076 7 Li s 119 0.434740 7 Li s + 123 0.097613 7 Li s 144 -0.040201 7 Li dyy + 141 -0.039052 7 Li dxx 146 -0.039049 7 Li dzz + 131 -0.026621 7 Li s 73 0.026469 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.786497D+00 + Vector 2 Occ=1.000000D+00 E=-1.786499D+00 MO Center= 1.7D+00, 8.0D-01, -1.7D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587073 5 Li s 61 0.434745 5 Li s + 60 0.587074 5 Li s 61 0.434747 5 Li s + 65 0.097593 5 Li s 86 -0.040235 5 Li dyy + 83 -0.038896 5 Li dxx 88 -0.039040 5 Li dzz + 73 -0.028365 5 Li s 131 0.028225 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764121D+00 + Vector 3 Occ=1.000000D+00 E=-1.764120D+00 MO Center= -7.2D-01, -1.4D+00, -7.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527596 1 Li s 2 0.387382 1 Li s - 89 0.259475 6 Li s 90 0.190885 6 Li s + 1 0.527530 1 Li s 2 0.387333 1 Li s + 89 0.259610 6 Li s 90 0.190983 6 Li s + 6 0.105236 1 Li s 94 0.051875 6 Li s + 24 -0.041670 1 Li dxx 27 -0.041849 1 Li dyy + 29 -0.041663 1 Li dzz 14 -0.029773 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.764002D+00 + Vector 4 Occ=1.000000D+00 E=-1.764001D+00 MO Center= 6.7D-01, -1.4D+00, 6.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.527681 6 Li s 90 0.386979 6 Li s - 1 -0.259665 1 Li s 2 -0.190042 1 Li s + 89 0.527615 6 Li s 90 0.386931 6 Li s + 1 -0.259799 1 Li s 2 -0.190142 1 Li s + 94 0.105454 6 Li s 6 -0.051916 1 Li s + 112 -0.043759 6 Li dxx 117 -0.043652 6 Li dzz + 115 -0.041742 6 Li dyy 98 0.025810 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.166979D-01 + Vector 5 Occ=1.000000D+00 E=-4.166991D-01 MO Center= 5.7D-02, 1.9D+00, 6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.239514 3 H s 148 0.238779 8 H s - 149 0.177903 8 H s 42 0.176166 3 H s - 40 0.169998 3 H s 147 0.170000 8 H s + 41 0.239506 3 H s 148 0.238772 8 H s + 149 0.177913 8 H s 42 0.176177 3 H s + 40 0.170010 3 H s 147 0.170012 8 H s + 65 0.064806 5 Li s 123 0.064798 7 Li s + 69 0.047724 5 Li s 127 0.047713 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.862484D-01 + Vector 6 Occ=1.000000D+00 E=-2.862425D-01 MO Center= -1.7D-02, -8.5D-01, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.216555 2 H s 52 0.216466 4 H s - 6 0.215320 1 Li s 94 0.212034 6 Li s - 31 0.169348 2 H s 51 0.169290 4 H s + 32 0.216557 2 H s 52 0.216469 4 H s + 6 0.215317 1 Li s 94 0.212035 6 Li s + 31 0.169346 2 H s 51 0.169289 4 H s + 65 0.120779 5 Li s 123 0.120651 7 Li s + 30 0.111069 2 H s 50 0.111045 4 H s - Vector 7 Occ=1.000000D+00 E=-2.538883D-01 + Vector 7 Occ=1.000000D+00 E=-2.538815D-01 MO Center= -1.7D-02, -8.8D-01, -2.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.256997 2 H s 52 -0.256995 4 H s - 31 0.190246 2 H s 51 -0.190279 4 H s - 65 -0.165064 5 Li s 123 0.164987 7 Li s + 32 0.257003 2 H s 52 -0.257000 4 H s + 31 0.190245 2 H s 51 -0.190278 4 H s + 65 -0.165063 5 Li s 123 0.164987 7 Li s + 30 0.122603 2 H s 50 -0.122634 4 H s + 97 0.068123 6 Li pz 9 0.067640 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.662286D-01 + Vector 8 Occ=1.000000D+00 E=-1.662211D-01 MO Center= -2.8D-02, 4.1D-01, -2.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.564197 1 Li s 102 -0.558044 6 Li s - 98 -0.441910 6 Li s 10 0.439582 1 Li s - 150 -0.427271 8 H s 43 0.415248 3 H s - 149 -0.213152 8 H s 42 0.210347 3 H s - 6 0.192468 1 Li s 94 -0.191730 6 Li s + 14 0.564206 1 Li s 102 -0.558137 6 Li s + 98 -0.441947 6 Li s 10 0.439622 1 Li s + 150 -0.427213 8 H s 43 0.415204 3 H s + 149 -0.213109 8 H s 42 0.210307 3 H s + 6 0.192501 1 Li s 94 -0.191768 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.454288D-01 + Vector 9 Occ=0.000000D+00 E=-1.454295D-01 MO Center= 3.4D-02, 1.2D+00, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.383578 1 Li s 98 0.327094 6 Li s - 123 0.194788 7 Li s 65 0.191150 5 Li s - 127 0.172479 7 Li s 69 0.167268 5 Li s - 14 0.159057 1 Li s + 10 0.383623 1 Li s 98 0.327156 6 Li s + 123 0.194832 7 Li s 65 0.191189 5 Li s + 127 0.172168 7 Li s 69 0.166955 5 Li s + 14 0.158252 1 Li s 12 0.144431 1 Li py + 129 0.142187 7 Li py 71 0.140775 5 Li py - Vector 10 Occ=0.000000D+00 E=-1.430825D-01 + Vector 10 Occ=0.000000D+00 E=-1.430838D-01 MO Center= 4.1D-02, 1.7D+00, -7.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.345089 5 Li s 127 -0.341822 7 Li s - 73 0.303293 5 Li s 131 -0.304551 7 Li s - 65 0.231555 5 Li s 123 -0.229172 7 Li s - 71 0.181155 5 Li py 129 -0.178207 7 Li py + 69 0.344912 5 Li s 127 -0.341647 7 Li s + 73 0.305806 5 Li s 131 -0.307043 7 Li s + 65 0.231575 5 Li s 123 -0.229189 7 Li s + 71 0.181215 5 Li py 129 -0.178262 7 Li py + 52 -0.135847 4 H s 32 0.135151 2 H s - Vector 11 Occ=0.000000D+00 E=-1.233834D-01 + Vector 11 Occ=0.000000D+00 E=-1.233847D-01 MO Center= -7.7D-02, -1.1D+00, -8.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.975791 6 Li s 14 0.939332 1 Li s - 73 -0.876036 5 Li s 131 -0.874477 7 Li s - 98 0.537163 6 Li s 33 -0.520928 2 H s - 53 -0.520159 4 H s 10 0.473763 1 Li s - 16 0.176472 1 Li py 104 0.176274 6 Li py + 102 0.977483 6 Li s 14 0.941176 1 Li s + 73 -0.877808 5 Li s 131 -0.876125 7 Li s + 98 0.536802 6 Li s 33 -0.520824 2 H s + 53 -0.520055 4 H s 10 0.473422 1 Li s + 16 0.176789 1 Li py 104 0.176654 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.140495D-01 + Vector 12 Occ=0.000000D+00 E=-1.140462D-01 MO Center= -5.0D-02, -1.9D+00, -6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.325477 6 Li py 12 0.323524 1 Li py - 14 -0.281626 1 Li s 43 -0.239687 3 H s - 150 -0.223942 8 H s 69 0.208295 5 Li s - 127 0.207975 7 Li s 70 -0.190614 5 Li px - 130 -0.178987 7 Li pz 128 0.171067 7 Li px + 100 0.325472 6 Li py 12 0.323561 1 Li py + 14 -0.285850 1 Li s 43 -0.239681 3 H s + 150 -0.224073 8 H s 69 0.208507 5 Li s + 127 0.208181 7 Li s 70 -0.190829 5 Li px + 130 -0.179039 7 Li pz 128 0.171270 7 Li px - Vector 13 Occ=0.000000D+00 E=-1.136967D-01 + Vector 13 Occ=0.000000D+00 E=-1.136957D-01 MO Center= -1.7D-02, 1.5D-01, -1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.231841 7 Li pz 70 0.223726 5 Li px - 72 0.213399 5 Li pz 128 -0.206967 7 Li px - 126 -0.189246 7 Li pz 66 0.186210 5 Li px - 68 0.184918 5 Li pz 124 -0.182597 7 Li px + 130 -0.231991 7 Li pz 70 0.223739 5 Li px + 72 0.213553 5 Li pz 128 -0.206997 7 Li px + 126 -0.189256 7 Li pz 66 0.186152 5 Li px + 68 0.184929 5 Li pz 124 -0.182547 7 Li px + 95 0.129841 6 Li px 97 -0.128444 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.106995D-01 + Vector 14 Occ=0.000000D+00 E=-1.106967D-01 MO Center= 4.4D-02, -8.4D-01, 4.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.246484 6 Li s 14 1.187770 1 Li s - 150 0.982702 8 H s 43 -0.967568 3 H s - 149 0.335137 8 H s 42 -0.330518 3 H s - 94 -0.257960 6 Li s 6 0.256671 1 Li s - 100 0.201286 6 Li py 10 0.190020 1 Li s + 102 -1.249381 6 Li s 14 1.190781 1 Li s + 150 0.982738 8 H s 43 -0.967646 3 H s + 149 0.335100 8 H s 42 -0.330510 3 H s + 94 -0.257970 6 Li s 6 0.256679 1 Li s + 100 0.201426 6 Li py 10 0.189925 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.095977D-02 - MO Center= -2.6D-01, -7.2D-01, 2.0D-01, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.094901D-02 + MO Center= -2.4D-01, -7.2D-01, 1.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.509651 5 Li s 131 -1.257746 7 Li s - 69 -0.714776 5 Li s 127 0.698786 7 Li s - 128 0.439134 7 Li px 130 -0.427817 7 Li pz - 72 -0.407942 5 Li pz 70 0.388840 5 Li px - 33 0.371997 2 H s 75 -0.369705 5 Li py + 73 1.524652 5 Li s 131 -1.290210 7 Li s + 69 -0.715462 5 Li s 127 0.700691 7 Li s + 128 0.438259 7 Li px 130 -0.427066 7 Li pz + 72 -0.409642 5 Li pz 70 0.390331 5 Li px + 33 0.369639 2 H s 75 -0.370602 5 Li py - Vector 16 Occ=0.000000D+00 E=-9.081154D-02 - MO Center= 2.9D-01, 2.4D+00, -1.6D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.078926D-02 + MO Center= 2.7D-01, 2.4D+00, -1.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.064974 7 Li s 14 1.922701 1 Li s - 73 -1.888061 5 Li s 102 1.751334 6 Li s - 53 -0.717499 4 H s 33 -0.676470 2 H s - 71 -0.559839 5 Li py 129 -0.521438 7 Li py - 134 0.413797 7 Li pz 16 0.409813 1 Li py + 131 -2.059717 7 Li s 14 1.921047 1 Li s + 73 -1.892325 5 Li s 102 1.751936 6 Li s + 53 -0.718620 4 H s 33 -0.680433 2 H s + 71 -0.560539 5 Li py 129 -0.524953 7 Li py + 134 0.412315 7 Li pz 16 0.408577 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.817223D-02 - MO Center= 1.3D-01, 1.2D+00, 1.4D-01, r^2= 4.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.815370D-02 + MO Center= 1.4D-01, 1.2D+00, 1.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.741671 1 Li s 102 -5.728520 6 Li s - 98 1.816177 6 Li s 10 -1.691855 1 Li s - 15 0.794050 1 Li px 17 0.784786 1 Li pz - 103 0.763355 6 Li px 105 0.748259 6 Li pz - 104 -0.695826 6 Li py 16 0.622070 1 Li py + 14 5.821371 1 Li s 102 -5.816823 6 Li s + 98 1.817087 6 Li s 10 -1.691396 1 Li s + 15 0.802968 1 Li px 17 0.793627 1 Li pz + 103 0.772336 6 Li px 105 0.757076 6 Li pz + 104 -0.707760 6 Li py 16 0.631868 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.478598D-02 + Vector 18 Occ=0.000000D+00 E=-7.476055D-02 MO Center= -1.3D-01, 7.5D-01, -1.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.923667 5 Li s 131 2.930428 7 Li s - 14 -2.276775 1 Li s 102 -1.814711 6 Li s - 10 -1.259452 1 Li s 98 -1.164171 6 Li s - 69 -0.680760 5 Li s 127 -0.677239 7 Li s - 33 0.643889 2 H s 53 0.646849 4 H s + 73 2.929484 5 Li s 131 2.935658 7 Li s + 14 -2.267438 1 Li s 102 -1.833934 6 Li s + 10 -1.262373 1 Li s 98 -1.164088 6 Li s + 69 -0.687242 5 Li s 127 -0.683732 7 Li s + 33 0.646848 2 H s 53 0.649785 4 H s - Vector 19 Occ=0.000000D+00 E=-7.148335D-02 + Vector 19 Occ=0.000000D+00 E=-7.144612D-02 MO Center= 6.7D-02, -9.0D-01, 6.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.913033 2 H s 53 -0.911264 4 H s - 130 0.732240 7 Li pz 127 -0.728476 7 Li s - 69 0.724689 5 Li s 70 -0.720504 5 Li px - 72 0.712716 5 Li pz 128 -0.704007 7 Li px - 73 0.553561 5 Li s 131 -0.551478 7 Li s + 33 0.917771 2 H s 53 -0.915987 4 H s + 130 0.734365 7 Li pz 127 -0.729138 7 Li s + 69 0.725344 5 Li s 70 -0.722605 5 Li px + 72 0.714731 5 Li pz 128 -0.705996 7 Li px + 73 0.532947 5 Li s 131 -0.530867 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.612145D-02 - MO Center= -9.5D-01, -2.6D+00, -9.5D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.607900D-02 + MO Center= -9.4D-01, -2.5D+00, -9.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.590406 1 Li s 102 -3.873293 6 Li s - 150 -2.230360 8 H s 43 1.722820 3 H s - 16 -0.674565 1 Li py 12 -0.661641 1 Li py - 69 0.626836 5 Li s 10 -0.612437 1 Li s - 127 0.614442 7 Li s 53 -0.604872 4 H s + 14 4.726191 1 Li s 102 -3.860800 6 Li s + 150 -2.242911 8 H s 43 1.736622 3 H s + 12 -0.663560 1 Li py 16 -0.650473 1 Li py + 69 0.622100 5 Li s 127 0.610447 7 Li s + 10 -0.606965 1 Li s 53 -0.602826 4 H s - Vector 21 Occ=0.000000D+00 E=-6.598657D-02 - MO Center= 7.7D-01, -3.5D+00, 7.4D-01, r^2= 2.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.594359D-02 + MO Center= 7.5D-01, -3.5D+00, 7.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.061694 6 Li s 14 -1.706282 1 Li s - 43 -1.585042 3 H s 53 -1.143524 4 H s - 33 -1.134386 2 H s 69 1.027154 5 Li s - 127 1.009890 7 Li s 150 0.723625 8 H s - 98 -0.618611 6 Li s 130 -0.554495 7 Li pz + 102 3.189530 6 Li s 14 -1.592709 1 Li s + 43 -1.582634 3 H s 53 -1.153247 4 H s + 33 -1.144265 2 H s 69 1.030464 5 Li s + 127 1.013527 7 Li s 150 0.713804 8 H s + 98 -0.619377 6 Li s 130 -0.557576 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.527829D-02 - MO Center= -1.8D-01, 3.3D+00, -1.5D-01, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.519344D-02 + MO Center= -1.8D-01, 3.3D+00, -1.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.250276 5 Li s 131 -3.234331 7 Li s - 127 1.563327 7 Li s 69 -1.545642 5 Li s - 33 -0.929103 2 H s 53 0.911873 4 H s - 129 -0.855923 7 Li py 71 0.850635 5 Li py - 74 -0.757740 5 Li px 134 0.759158 7 Li pz + 73 3.415640 5 Li s 131 -3.401040 7 Li s + 127 1.584195 7 Li s 69 -1.567149 5 Li s + 33 -0.947149 2 H s 53 0.930660 4 H s + 129 -0.864921 7 Li py 71 0.859877 5 Li py + 74 -0.781736 5 Li px 134 0.784136 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.175842D-02 - MO Center= 1.6D-01, 7.9D-01, 1.7D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.166397D-02 + MO Center= 1.5D-01, 7.6D-01, 1.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.911184 5 Li pz 132 -0.912786 7 Li px - 134 -0.825282 7 Li pz 74 0.811658 5 Li px - 73 0.310517 5 Li s 101 0.255153 6 Li pz - 11 0.252667 1 Li px 13 -0.252811 1 Li pz - 99 -0.250585 6 Li px 131 -0.184548 7 Li s + 76 0.893137 5 Li pz 132 -0.893553 7 Li px + 134 -0.815071 7 Li pz 74 0.798646 5 Li px + 73 0.299969 5 Li s 101 0.252182 6 Li pz + 11 0.250168 1 Li px 13 -0.249426 1 Li pz + 99 -0.248101 6 Li px 17 0.188060 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.148200D-02 - MO Center= -3.9D-01, -9.6D-01, -3.9D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.142367D-02 + MO Center= -4.0D-01, -9.6D-01, -4.0D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.615877 1 Li s 73 -7.494393 5 Li s - 131 -7.504906 7 Li s 102 7.288687 6 Li s - 16 1.495180 1 Li py 75 1.268743 5 Li py - 133 1.257401 7 Li py 134 1.214530 7 Li pz - 74 1.207750 5 Li px 132 -0.937062 7 Li px + 14 7.595590 1 Li s 73 -7.478784 5 Li s + 131 -7.489927 7 Li s 102 7.279336 6 Li s + 16 1.499845 1 Li py 75 1.263215 5 Li py + 133 1.252014 7 Li py 74 1.205452 5 Li px + 134 1.210558 7 Li pz 33 0.938872 2 H s - Vector 25 Occ=0.000000D+00 E=-6.050395D-02 - MO Center= 3.9D-01, -1.7D-01, 3.9D-01, r^2= 4.4D+01 + Vector 25 Occ=0.000000D+00 E=-6.046131D-02 + MO Center= 4.1D-01, -1.7D-01, 4.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.387251 6 Li py 16 -1.987017 1 Li py - 102 1.844422 6 Li s 150 1.456181 8 H s - 43 -1.444349 3 H s 131 -1.424288 7 Li s - 73 -1.409498 5 Li s 132 -1.229900 7 Li px - 76 -1.193743 5 Li pz 105 1.094367 6 Li pz + 104 2.368664 6 Li py 16 -1.969300 1 Li py + 102 1.805320 6 Li s 150 1.460644 8 H s + 43 -1.447766 3 H s 131 -1.417037 7 Li s + 73 -1.401389 5 Li s 132 -1.215087 7 Li px + 76 -1.178883 5 Li pz 105 1.093118 6 Li pz - Vector 26 Occ=0.000000D+00 E=-6.014759D-02 + Vector 26 Occ=0.000000D+00 E=-6.009802D-02 MO Center= -1.2D-01, -1.7D+00, -1.5D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.224673 1 Li pz 15 2.162447 1 Li px - 103 -2.104753 6 Li px 105 2.111910 6 Li pz - 74 1.195803 5 Li px 76 1.192447 5 Li pz - 132 -1.175414 7 Li px 134 -1.161584 7 Li pz - 13 -0.745871 1 Li pz 11 0.726772 1 Li px + 17 -2.212471 1 Li pz 15 2.150482 1 Li px + 103 -2.090662 6 Li px 105 2.097105 6 Li pz + 74 1.196283 5 Li px 76 1.185969 5 Li pz + 132 -1.169303 7 Li px 134 -1.161914 7 Li pz + 13 -0.751228 1 Li pz 11 0.732087 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.741364D-02 - MO Center= 9.2D-02, 1.7D+00, 8.1D-02, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.718599D-02 + MO Center= 8.4D-02, 1.7D+00, 7.3D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.765267 6 Li s 14 3.716996 1 Li s - 131 -3.662063 7 Li s 73 -3.642956 5 Li s - 10 2.321556 1 Li s 98 2.245410 6 Li s - 69 -1.308600 5 Li s 127 -1.305544 7 Li s - 134 1.068152 7 Li pz 74 1.047354 5 Li px + 14 3.616800 1 Li s 102 3.596990 6 Li s + 131 -3.528924 7 Li s 73 -3.506872 5 Li s + 10 2.362560 1 Li s 98 2.283327 6 Li s + 69 -1.364613 5 Li s 127 -1.361133 7 Li s + 134 1.037466 7 Li pz 74 1.016209 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.033747D-02 + Vector 28 Occ=0.000000D+00 E=-5.015601D-02 MO Center= -5.9D-02, -1.5D+00, -6.6D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.742009 6 Li s 14 12.199972 1 Li s - 73 -12.077498 5 Li s 131 -12.074016 7 Li s - 16 3.319596 1 Li py 104 3.267195 6 Li py - 33 -2.216023 2 H s 53 -2.216779 4 H s - 98 1.783709 6 Li s 10 1.646742 1 Li s + 102 12.534920 6 Li s 14 12.036194 1 Li s + 73 -11.898784 5 Li s 131 -11.892818 7 Li s + 16 3.279242 1 Li py 104 3.224906 6 Li py + 33 -2.232446 2 H s 53 -2.232837 4 H s + 98 1.815815 6 Li s 10 1.678100 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.757023D-02 - MO Center= 5.0D-02, -1.1D+00, 4.7D-02, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.746870D-02 + MO Center= 5.0D-02, -1.1D+00, 4.6D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.549295 5 Li s 131 -14.477895 7 Li s - 69 3.309723 5 Li s 127 -3.304291 7 Li s - 75 -2.402511 5 Li py 133 2.375833 7 Li py - 103 -2.322420 6 Li px 105 2.325609 6 Li pz - 15 -2.163958 1 Li px 17 2.153156 1 Li pz + 73 14.730436 5 Li s 131 -14.660743 7 Li s + 69 3.314112 5 Li s 127 -3.308759 7 Li s + 75 -2.409676 5 Li py 133 2.382638 7 Li py + 103 -2.326285 6 Li px 105 2.330809 6 Li pz + 15 -2.169740 1 Li px 17 2.160737 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.659160D-02 - MO Center= -7.2D-02, -6.8D-01, -7.2D-02, r^2= 5.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.646600D-02 + MO Center= -7.0D-02, -6.7D-01, -7.0D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.570641 1 Li s 102 -7.110872 6 Li s - 150 -2.547829 8 H s 43 2.424334 3 H s - 15 2.173795 1 Li px 17 2.165652 1 Li pz - 103 2.086602 6 Li px 105 2.080898 6 Li pz - 10 0.775338 1 Li s 132 -0.685676 7 Li px + 14 7.259141 1 Li s 102 -6.825561 6 Li s + 150 -2.541248 8 H s 43 2.418769 3 H s + 15 2.126333 1 Li px 17 2.118720 1 Li pz + 103 2.042403 6 Li px 105 2.037215 6 Li pz + 10 0.773340 1 Li s 132 -0.694925 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.371729D-02 - MO Center= -3.7D-02, -1.4D+00, -1.1D-02, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.339490D-02 + MO Center= -3.9D-02, -1.4D+00, -9.9D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.124229 5 Li s 131 -10.026610 7 Li s - 76 2.297499 5 Li pz 134 2.295556 7 Li pz - 74 -2.272783 5 Li px 132 -2.251868 7 Li px - 33 1.002921 2 H s 53 -0.996773 4 H s - 17 0.872932 1 Li pz 105 0.877107 6 Li pz + 73 9.530447 5 Li s 131 -9.428130 7 Li s + 76 2.181614 5 Li pz 134 2.175980 7 Li pz + 74 -2.155848 5 Li px 132 -2.136985 7 Li px + 33 1.021723 2 H s 53 -1.014697 4 H s + 105 0.828218 6 Li pz 17 0.823418 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.269217D-02 - MO Center= 5.8D-02, 1.3D+00, 2.9D-02, r^2= 7.4D+01 + Vector 32 Occ=0.000000D+00 E=-4.237020D-02 + MO Center= 6.0D-02, 1.3D+00, 2.8D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.661929 6 Li s 14 14.365660 1 Li s - 73 -14.325624 5 Li s 131 -14.377510 7 Li s - 75 3.359400 5 Li py 133 3.341235 7 Li py - 104 2.462257 6 Li py 16 2.313221 1 Li py - 134 1.696803 7 Li pz 74 1.636797 5 Li px + 102 14.406560 6 Li s 14 14.306395 1 Li s + 73 -14.167965 5 Li s 131 -14.222430 7 Li s + 75 3.328395 5 Li py 133 3.310287 7 Li py + 104 2.426703 6 Li py 16 2.294080 1 Li py + 134 1.675628 7 Li pz 74 1.615753 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.334904D-02 - MO Center= 8.1D-02, 2.7D-01, 8.4D-02, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-3.294623D-02 + MO Center= 8.3D-02, 2.7D-01, 8.7D-02, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.240324 1 Li s 102 -43.442850 6 Li s - 15 5.726119 1 Li px 17 5.666358 1 Li pz - 103 5.675052 6 Li px 105 5.553166 6 Li pz - 104 -5.303294 6 Li py 16 4.873833 1 Li py - 74 2.866390 5 Li px 132 2.875494 7 Li px + 14 42.523574 1 Li s 102 -42.708200 6 Li s + 15 5.639622 1 Li px 17 5.580772 1 Li pz + 103 5.589570 6 Li px 105 5.468065 6 Li pz + 104 -5.206325 6 Li py 16 4.785882 1 Li py + 74 2.827413 5 Li px 132 2.829452 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.885993D-02 - MO Center= 4.7D-01, -1.7D-01, 4.3D-01, r^2= 6.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.864559D-02 + MO Center= 3.4D-01, -1.8D-01, 2.4D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.804081 6 Li pz 15 3.729447 1 Li px - 134 -3.512742 7 Li pz 74 3.491440 5 Li px - 17 -3.424476 1 Li pz 73 -3.399631 5 Li s - 103 -3.383461 6 Li px 131 3.371394 7 Li s - 132 -1.696730 7 Li px 76 1.584656 5 Li pz + 105 4.283609 6 Li pz 15 4.075946 1 Li px + 134 -3.242252 7 Li pz 103 -3.121643 6 Li px + 74 3.089203 5 Li px 17 -3.039929 1 Li pz + 14 2.423317 1 Li s 102 -2.412008 6 Li s + 132 -2.154217 7 Li px 76 1.918902 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.877469D-02 - MO Center= -7.2D-02, -1.7D+00, -6.0D-02, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.861431D-02 + MO Center= -1.0D-01, -1.7D+00, -2.7D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.412744 6 Li s 14 23.145240 1 Li s - 103 5.443883 6 Li px 17 5.325242 1 Li pz - 15 5.176673 1 Li px 105 5.180947 6 Li pz - 16 -2.636719 1 Li py 104 2.270866 6 Li py - 12 1.347080 1 Li py 100 -1.235536 6 Li py + 102 -22.675373 6 Li s 14 22.431934 1 Li s + 103 5.617679 6 Li px 17 5.477696 1 Li pz + 15 4.818956 1 Li px 105 4.788907 6 Li pz + 16 -2.685148 1 Li py 104 2.331414 6 Li py + 12 1.330853 1 Li py 74 -1.323519 5 Li px - Vector 36 Occ=0.000000D+00 E=-2.845502D-02 - MO Center= -5.0D-01, 2.7D-01, -4.7D-01, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.791518D-02 + MO Center= -3.5D-01, -4.3D-01, -3.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.447448 5 Li s 131 -16.473956 7 Li s - 76 4.769730 5 Li pz 132 -4.703860 7 Li px - 134 3.546622 7 Li pz 74 -3.433333 5 Li px - 13 1.436517 1 Li pz 11 -1.402689 1 Li px - 103 -1.379893 6 Li px 75 -1.372905 5 Li py + 73 11.085187 5 Li s 131 -11.119195 7 Li s + 76 3.903999 5 Li pz 132 -3.853208 7 Li px + 134 3.017152 7 Li pz 74 -2.937918 5 Li px + 13 1.406322 1 Li pz 69 1.409459 5 Li s + 127 -1.401444 7 Li s 11 -1.380395 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.693851D-02 - MO Center= 1.3D-02, 2.0D+00, 3.7D-02, r^2= 9.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.625757D-02 + MO Center= 2.0D-02, 2.8D+00, 5.8D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.129652 5 Li s 131 -24.113453 7 Li s - 75 -5.658133 5 Li py 133 5.625087 7 Li py - 17 4.046341 1 Li pz 15 -4.003586 1 Li px - 105 3.673996 6 Li pz 103 -3.631693 6 Li px - 134 3.323445 7 Li pz 74 -3.241358 5 Li px + 73 27.185271 5 Li s 131 -27.191554 7 Li s + 75 -5.807821 5 Li py 133 5.770233 7 Li py + 134 4.108157 7 Li pz 74 -4.005295 5 Li px + 17 3.942819 1 Li pz 15 -3.896002 1 Li px + 76 3.807210 5 Li pz 105 3.780699 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.388235D-02 - MO Center= -1.3D-01, -2.0D+00, -1.4D-01, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.355016D-02 + MO Center= -1.3D-01, -2.1D+00, -1.4D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.327117 1 Li s 73 -17.303687 5 Li s - 131 -17.316929 7 Li s 102 15.715105 6 Li s - 16 4.200929 1 Li py 104 3.978677 6 Li py - 15 3.170278 1 Li px 17 3.142928 1 Li pz - 33 3.048853 2 H s 53 3.050885 4 H s + 14 19.988961 1 Li s 73 -18.049371 5 Li s + 131 -18.053151 7 Li s 102 16.546573 6 Li s + 16 4.333109 1 Li py 104 4.130867 6 Li py + 15 3.230218 1 Li px 17 3.201720 1 Li pz + 33 3.080973 2 H s 53 3.082466 4 H s - Vector 39 Occ=0.000000D+00 E=-2.331018D-02 - MO Center= -2.0D-02, 1.8D+00, -3.1D-02, r^2= 7.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.261786D-02 + MO Center= -2.6D-02, 1.9D+00, -4.6D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.308102 6 Li s 73 -13.181424 5 Li s - 131 -13.104345 7 Li s 14 10.146225 1 Li s - 10 -4.329529 1 Li s 69 3.821043 5 Li s - 127 3.805588 7 Li s 98 -3.021288 6 Li s - 104 3.025757 6 Li py 76 -2.824351 5 Li pz + 102 16.142884 6 Li s 73 -12.428520 5 Li s + 131 -12.317254 7 Li s 14 8.746325 1 Li s + 10 -4.290114 1 Li s 69 3.938271 5 Li s + 127 3.922044 7 Li s 104 2.902806 6 Li py + 98 -2.852176 6 Li s 76 -2.772865 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.943623D-02 - MO Center= 3.5D-02, -7.4D-01, 3.0D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.930058D-02 + MO Center= 4.2D-02, -7.5D-01, 3.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.423111 6 Li s 14 55.986578 1 Li s - 98 -9.825886 6 Li s 10 8.903216 1 Li s - 15 8.106645 1 Li px 103 8.123449 6 Li px - 17 7.999994 1 Li pz 105 7.968619 6 Li pz - 104 -4.763031 6 Li py 16 4.300522 1 Li py + 102 -57.007033 6 Li s 14 56.684030 1 Li s + 98 -9.840748 6 Li s 10 8.872504 1 Li s + 15 8.207793 1 Li px 103 8.213155 6 Li px + 17 8.099419 1 Li pz 105 8.056398 6 Li pz + 104 -4.808900 6 Li py 16 4.365912 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.700852D-02 - MO Center= -1.9D-02, -2.4D+00, -3.2D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.688955D-02 + MO Center= -1.8D-02, -2.4D+00, -3.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.575883 1 Li s 73 -11.036343 5 Li s - 131 -10.990745 7 Li s 102 7.184843 6 Li s - 10 4.265039 1 Li s 69 -4.066894 5 Li s - 127 -4.067267 7 Li s 12 2.806606 1 Li py - 98 2.803648 6 Li s 100 2.677032 6 Li py + 14 15.531140 1 Li s 73 -10.946305 5 Li s + 131 -10.893888 7 Li s 102 7.039183 6 Li s + 10 4.251781 1 Li s 69 -3.990612 5 Li s + 127 -3.991308 7 Li s 12 2.787119 1 Li py + 98 2.784592 6 Li s 100 2.655588 6 Li py - Vector 42 Occ=0.000000D+00 E= 6.851474D-04 - MO Center= 7.9D-02, 6.9D-01, 9.1D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 7.541767D-04 + MO Center= 7.9D-02, 6.8D-01, 9.1D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.723907 7 Li s 73 3.680965 5 Li s - 102 -2.963858 6 Li s 98 -2.908073 6 Li s - 14 -2.871949 1 Li s 10 -2.354369 1 Li s - 43 -2.357174 3 H s 150 -2.167991 8 H s - 33 1.520875 2 H s 53 1.514961 4 H s + 131 3.692338 7 Li s 73 3.649341 5 Li s + 98 -2.913496 6 Li s 102 -2.916617 6 Li s + 14 -2.852766 1 Li s 10 -2.367964 1 Li s + 43 -2.365988 3 H s 150 -2.175384 8 H s + 33 1.532201 2 H s 53 1.526315 4 H s - Vector 43 Occ=0.000000D+00 E= 4.862307D-03 - MO Center= 7.7D-02, -2.8D-01, 7.3D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 4.929460D-03 + MO Center= 7.6D-02, -2.8D-01, 7.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.726069 5 Li s 131 -1.633553 7 Li s - 15 -0.891893 1 Li px 17 0.891916 1 Li pz - 70 -0.876561 5 Li px 130 0.865132 7 Li pz - 101 0.795833 6 Li pz 99 -0.786897 6 Li px - 11 0.668292 1 Li px 13 -0.665328 1 Li pz + 73 1.727930 5 Li s 131 -1.641025 7 Li s + 15 -0.889567 1 Li px 17 0.890234 1 Li pz + 70 -0.876413 5 Li px 130 0.865567 7 Li pz + 101 0.796672 6 Li pz 99 -0.787316 6 Li px + 11 0.667873 1 Li px 13 -0.665572 1 Li pz - Vector 44 Occ=0.000000D+00 E= 6.034470D-03 - MO Center= -5.6D-02, 7.7D-01, -6.2D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 6.182137D-03 + MO Center= -5.5D-02, 7.9D-01, -6.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.600382 1 Li s 73 -7.372239 5 Li s - 131 -7.185191 7 Li s 102 6.513862 6 Li s - 43 2.293139 3 H s 150 2.234074 8 H s - 75 2.083068 5 Li py 133 2.040891 7 Li py - 129 -1.916221 7 Li py 71 -1.906398 5 Li py + 14 7.695334 1 Li s 73 -7.475280 5 Li s + 131 -7.274761 7 Li s 102 6.616104 6 Li s + 43 2.282884 3 H s 150 2.224370 8 H s + 75 2.108052 5 Li py 133 2.063740 7 Li py + 129 -1.916109 7 Li py 71 -1.905968 5 Li py - Vector 45 Occ=0.000000D+00 E= 7.344405D-03 + Vector 45 Occ=0.000000D+00 E= 7.408877D-03 MO Center= -1.1D-01, -2.8D-01, -1.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.504718 5 Li s 131 -16.535312 7 Li s - 33 -4.015293 2 H s 53 3.990907 4 H s - 75 -2.504005 5 Li py 133 2.499598 7 Li py - 105 2.188200 6 Li pz 103 -2.167535 6 Li px - 134 2.113992 7 Li pz 17 2.089483 1 Li pz + 73 16.437632 5 Li s 131 -16.475515 7 Li s + 33 -4.031844 2 H s 53 4.006884 4 H s + 75 -2.480882 5 Li py 133 2.478477 7 Li py + 105 2.178922 6 Li pz 103 -2.159267 6 Li px + 134 2.107207 7 Li pz 17 2.081161 1 Li pz - Vector 46 Occ=0.000000D+00 E= 9.561733D-03 - MO Center= -3.0D-03, 8.6D-01, 1.1D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 9.702972D-03 + MO Center= -3.0D-03, 8.5D-01, 1.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.149101 5 Li s 127 -3.136260 7 Li s - 72 1.549694 5 Li pz 130 1.532215 7 Li pz - 128 -1.522090 7 Li px 70 -1.510816 5 Li px - 133 1.429129 7 Li py 75 -1.418486 5 Li py - 53 -1.232221 4 H s 33 1.216850 2 H s + 69 3.136447 5 Li s 127 -3.123005 7 Li s + 72 1.563005 5 Li pz 130 1.543662 7 Li pz + 128 -1.535218 7 Li px 70 -1.522257 5 Li px + 133 1.459342 7 Li py 75 -1.448735 5 Li py + 53 -1.193075 4 H s 33 1.177319 2 H s - Vector 47 Occ=0.000000D+00 E= 1.073561D-02 - MO Center= 2.3D-03, -9.6D-01, -5.1D-03, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.082002D-02 + MO Center= 2.8D-03, -9.7D-01, -4.8D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.186216 1 Li s 98 -7.064721 6 Li s - 11 2.834064 1 Li px 99 2.824256 6 Li px - 13 2.788705 1 Li pz 101 2.763345 6 Li pz - 100 -1.564803 6 Li py 12 1.347272 1 Li py - 43 1.072708 3 H s 15 -1.038862 1 Li px + 10 7.174390 1 Li s 98 -7.054031 6 Li s + 11 2.828670 1 Li px 99 2.819503 6 Li px + 13 2.783109 1 Li pz 101 2.758392 6 Li pz + 100 -1.565030 6 Li py 12 1.346864 1 Li py + 43 1.070505 3 H s 15 -1.060476 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.866908D-02 - MO Center= -1.8D-02, -2.1D-01, -1.5D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.870275D-02 + MO Center= -1.8D-02, -2.0D-01, -1.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.439470 1 Li s 102 12.205081 6 Li s - 73 -11.734204 5 Li s 131 -11.692563 7 Li s - 69 -7.232275 5 Li s 127 -7.237548 7 Li s - 33 3.732120 2 H s 53 3.748733 4 H s - 16 2.859446 1 Li py 150 2.757193 8 H s + 14 13.495322 1 Li s 102 12.258018 6 Li s + 73 -11.790021 5 Li s 131 -11.746128 7 Li s + 69 -7.247173 5 Li s 127 -7.252465 7 Li s + 33 3.728099 2 H s 53 3.744464 4 H s + 16 2.872083 1 Li py 150 2.765869 8 H s - Vector 49 Occ=0.000000D+00 E= 2.922764D-02 + Vector 49 Occ=0.000000D+00 E= 2.928149D-02 MO Center= 5.2D-02, -8.1D-01, 5.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.151157 7 Li s 73 14.079633 5 Li s - 33 4.199357 2 H s 53 -4.157417 4 H s - 69 -3.647222 5 Li s 127 3.655452 7 Li s - 75 -2.106423 5 Li py 133 2.097580 7 Li py - 105 2.024981 6 Li pz 103 -1.999700 6 Li px + 131 -14.238704 7 Li s 73 14.163382 5 Li s + 33 4.195685 2 H s 53 -4.151605 4 H s + 69 -3.643317 5 Li s 127 3.653111 7 Li s + 75 -2.117203 5 Li py 133 2.108918 7 Li py + 105 2.034400 6 Li pz 103 -2.009358 6 Li px - Vector 50 Occ=0.000000D+00 E= 3.123883D-02 - MO Center= 1.9D-01, -5.1D-01, 1.8D-01, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 3.125845D-02 + MO Center= 1.9D-01, -5.2D-01, 1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.949493 6 Li s 73 -8.231467 5 Li s - 131 -8.163332 7 Li s 98 -7.326018 6 Li s - 14 6.371362 1 Li s 10 -6.091073 1 Li s - 69 5.294524 5 Li s 127 5.274268 7 Li s - 33 5.024142 2 H s 53 5.034009 4 H s + 102 9.981516 6 Li s 73 -8.293724 5 Li s + 131 -8.218308 7 Li s 98 -7.300984 6 Li s + 14 6.458202 1 Li s 10 -6.116128 1 Li s + 69 5.281198 5 Li s 127 5.259722 7 Li s + 33 5.033726 2 H s 53 5.045183 4 H s - Vector 51 Occ=0.000000D+00 E= 3.354377D-02 + Vector 51 Occ=0.000000D+00 E= 3.356724D-02 MO Center= -1.2D-01, 1.4D+00, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.340685 1 Li s 43 -7.031050 3 H s - 102 -6.809258 6 Li s 150 5.760471 8 H s - 10 -3.156036 1 Li s 42 2.054185 3 H s - 149 -2.040111 8 H s 69 1.746594 5 Li s - 127 1.718492 7 Li s 70 -1.331504 5 Li px + 14 8.268779 1 Li s 43 -7.058142 3 H s + 102 -6.781958 6 Li s 150 5.801738 8 H s + 10 -3.043334 1 Li s 42 2.061993 3 H s + 149 -2.048343 8 H s 69 1.728182 5 Li s + 127 1.699859 7 Li s 70 -1.318094 5 Li px - Vector 52 Occ=0.000000D+00 E= 3.681867D-02 - MO Center= -2.3D-02, 4.7D-01, 8.9D-03, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.687544D-02 + MO Center= -2.3D-02, 4.7D-01, 9.0D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.640547 1 Li s 102 -10.259477 6 Li s - 10 -9.071982 1 Li s 98 8.856461 6 Li s - 150 -3.237383 8 H s 43 3.164378 3 H s - 100 2.567249 6 Li py 12 -2.531369 1 Li py - 16 2.219702 1 Li py 104 -2.205541 6 Li py + 14 10.779856 1 Li s 102 -10.415396 6 Li s + 10 -9.075963 1 Li s 98 8.854415 6 Li s + 150 -3.176997 8 H s 43 3.100196 3 H s + 100 2.565653 6 Li py 12 -2.532403 1 Li py + 16 2.242179 1 Li py 104 -2.232421 6 Li py - Vector 53 Occ=0.000000D+00 E= 3.849999D-02 - MO Center= 2.7D-02, -4.1D-01, -1.2D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.856613D-02 + MO Center= 2.9D-02, -4.1D-01, -1.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.130555 1 Li px 17 -2.136111 1 Li pz - 105 2.134588 6 Li pz 103 -2.074234 6 Li px - 101 -1.809889 6 Li pz 99 1.767877 6 Li px - 11 -1.702931 1 Li px 13 1.700581 1 Li pz - 74 1.653259 5 Li px 134 -1.601166 7 Li pz + 15 2.135610 1 Li px 17 -2.141024 1 Li pz + 105 2.143764 6 Li pz 103 -2.082954 6 Li px + 101 -1.811759 6 Li pz 99 1.769668 6 Li px + 11 -1.701952 1 Li px 13 1.699609 1 Li pz + 74 1.658743 5 Li px 134 -1.606292 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.101449D-02 + Vector 54 Occ=0.000000D+00 E= 4.105617D-02 MO Center= -1.3D-01, -1.0D+00, -1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.796438 5 Li s 127 -2.805684 7 Li s - 71 -1.765267 5 Li py 129 1.757899 7 Li py - 13 1.658724 1 Li pz 11 -1.630892 1 Li px - 131 -1.446084 7 Li s 73 1.422090 5 Li s - 101 1.416649 6 Li pz 99 -1.393098 6 Li px + 69 2.802587 5 Li s 127 -2.811873 7 Li s + 71 -1.767621 5 Li py 129 1.760285 7 Li py + 13 1.661494 1 Li pz 11 -1.633668 1 Li px + 101 1.417772 6 Li pz 131 -1.402525 7 Li s + 99 -1.394239 6 Li px 73 1.378385 5 Li s - Vector 55 Occ=0.000000D+00 E= 4.640458D-02 + Vector 55 Occ=0.000000D+00 E= 4.646096D-02 MO Center= -6.5D-02, -2.1D+00, -7.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.584152 6 Li s 14 31.402241 1 Li s - 98 6.917614 6 Li s 10 -6.521370 1 Li s - 15 5.212176 1 Li px 103 5.202123 6 Li px - 17 5.139300 1 Li pz 105 5.115220 6 Li pz - 99 -1.431337 6 Li px 101 -1.407571 6 Li pz + 102 -31.702031 6 Li s 14 31.514695 1 Li s + 98 6.919342 6 Li s 10 -6.527192 1 Li s + 15 5.230658 1 Li px 103 5.221041 6 Li px + 17 5.157555 1 Li pz 105 5.133871 6 Li pz + 99 -1.431046 6 Li px 101 -1.407318 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.241950D-02 + Vector 56 Occ=0.000000D+00 E= 5.245465D-02 MO Center= -7.5D-02, -1.3D+00, -7.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.335578 1 Li s 73 -9.506760 5 Li s - 131 -9.505103 7 Li s 102 9.276046 6 Li s - 69 9.143565 5 Li s 127 9.139644 7 Li s - 10 -6.490990 1 Li s 98 -5.901563 6 Li s - 33 -4.675468 2 H s 53 -4.662006 4 H s + 14 10.380315 1 Li s 73 -9.565274 5 Li s + 131 -9.564330 7 Li s 102 9.351224 6 Li s + 69 9.139106 5 Li s 127 9.135251 7 Li s + 10 -6.489817 1 Li s 98 -5.907594 6 Li s + 33 -4.673700 2 H s 53 -4.660365 4 H s - Vector 57 Occ=0.000000D+00 E= 6.319988D-02 - MO Center= 1.1D-03, 5.2D-01, 6.7D-03, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.331410D-02 + MO Center= 1.2D-03, 5.2D-01, 6.7D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.344839 5 Li s 131 -14.312264 7 Li s - 69 -5.717703 5 Li s 127 5.733923 7 Li s - 33 -4.943022 2 H s 53 4.953107 4 H s - 134 2.579194 7 Li pz 74 -2.533846 5 Li px - 76 2.475068 5 Li pz 132 -2.450901 7 Li px + 73 14.445007 5 Li s 131 -14.411612 7 Li s + 69 -5.721248 5 Li s 127 5.737924 7 Li s + 33 -4.943308 2 H s 53 4.953867 4 H s + 134 2.598043 7 Li pz 74 -2.552325 5 Li px + 76 2.495308 5 Li pz 132 -2.470870 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.887063D-02 - MO Center= 7.9D-03, -8.9D-02, 4.1D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.890640D-02 + MO Center= 8.1D-03, -8.9D-02, 4.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.482368 1 Li s 69 -4.192819 5 Li s - 127 -4.148385 7 Li s 98 3.949909 6 Li s - 33 -2.847646 2 H s 53 -2.814949 4 H s - 43 1.863208 3 H s 100 1.851983 6 Li py - 12 1.784015 1 Li py 130 1.708028 7 Li pz + 10 4.494229 1 Li s 69 -4.218098 5 Li s + 127 -4.172569 7 Li s 98 3.963890 6 Li s + 33 -2.836649 2 H s 53 -2.803093 4 H s + 43 1.870730 3 H s 100 1.858476 6 Li py + 12 1.790337 1 Li py 130 1.714992 7 Li pz - Vector 59 Occ=0.000000D+00 E= 7.634846D-02 - MO Center= -5.2D-02, -5.2D-01, -5.5D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.637794D-02 + MO Center= -5.3D-02, -5.2D-01, -5.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.711733 6 Li s 73 -7.808468 5 Li s - 131 -7.799253 7 Li s 14 6.780469 1 Li s - 69 -5.267554 5 Li s 127 -5.263944 7 Li s - 33 4.651557 2 H s 53 4.654854 4 H s - 104 1.876770 6 Li py 71 1.700311 5 Li py + 102 9.754301 6 Li s 73 -7.830024 5 Li s + 131 -7.818908 7 Li s 14 6.780350 1 Li s + 69 -5.258720 5 Li s 127 -5.255604 7 Li s + 33 4.657346 2 H s 53 4.660233 4 H s + 104 1.884760 6 Li py 71 1.700901 5 Li py - Vector 60 Occ=0.000000D+00 E= 7.773539D-02 + Vector 60 Occ=0.000000D+00 E= 7.774824D-02 MO Center= 2.4D-02, -7.1D-01, 1.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.320783 1 Li s 102 -23.321132 6 Li s - 98 -4.815833 6 Li s 10 4.607426 1 Li s - 15 3.169604 1 Li px 17 3.136582 1 Li pz - 103 2.946712 6 Li px 105 2.890455 6 Li pz - 16 2.546473 1 Li py 104 -2.504431 6 Li py + 14 24.399836 1 Li s 102 -23.390467 6 Li s + 98 -4.808773 6 Li s 10 4.599905 1 Li s + 15 3.180844 1 Li px 17 3.147701 1 Li pz + 103 2.956065 6 Li px 105 2.899662 6 Li pz + 16 2.554862 1 Li py 104 -2.511200 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.287863D-01 + Vector 61 Occ=0.000000D+00 E= 1.288115D-01 MO Center= -1.5D-02, -2.2D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.757050 1 Li s 73 -2.545812 5 Li s - 131 -2.536424 7 Li s 102 2.194102 6 Li s - 69 1.519178 5 Li s 127 1.517552 7 Li s - 6 -1.050999 1 Li s 94 -1.044509 6 Li s - 85 -0.954926 5 Li dxz 143 -0.956215 7 Li dxz + 14 2.759813 1 Li s 73 -2.551378 5 Li s + 131 -2.541717 7 Li s 102 2.202045 6 Li s + 69 1.526117 5 Li s 127 1.524455 7 Li s + 6 -1.050877 1 Li s 94 -1.044372 6 Li s + 85 -0.954844 5 Li dxz 143 -0.956132 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.310454D-01 + Vector 62 Occ=0.000000D+00 E= 1.310415D-01 MO Center= -5.8D-03, 5.7D-01, -3.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.602868 5 Li dxy 142 -0.596698 7 Li dxy - 145 -0.595633 7 Li dyz 87 0.580267 5 Li dyz - 88 0.486088 5 Li dzz 141 -0.484171 7 Li dxx - 83 -0.459576 5 Li dxx 146 0.455005 7 Li dzz - 29 -0.200105 1 Li dzz 117 -0.199920 6 Li dzz + 84 0.602876 5 Li dxy 142 -0.596701 7 Li dxy + 145 -0.595618 7 Li dyz 87 0.580249 5 Li dyz + 88 0.486055 5 Li dzz 141 -0.484161 7 Li dxx + 83 -0.459570 5 Li dxx 146 0.454978 7 Li dzz + 29 -0.200112 1 Li dzz 117 -0.199937 6 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.452619D-01 + Vector 63 Occ=0.000000D+00 E= 1.452575D-01 MO Center= -2.4D-02, -5.6D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.150246 8 H s 43 2.059112 3 H s - 14 1.449443 1 Li s 98 1.210548 6 Li s - 102 -1.180893 6 Li s 10 -0.881910 1 Li s - 149 -0.758698 8 H s 42 0.702700 3 H s - 27 -0.682010 1 Li dyy 115 0.641178 6 Li dyy + 150 -2.150451 8 H s 43 2.059146 3 H s + 14 1.453295 1 Li s 98 1.210340 6 Li s + 102 -1.184260 6 Li s 10 -0.882193 1 Li s + 149 -0.758513 8 H s 42 0.702479 3 H s + 27 -0.681913 1 Li dyy 115 0.641111 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.505858D-01 + Vector 64 Occ=0.000000D+00 E= 1.505785D-01 MO Center= 5.1D-03, 1.7D-01, 8.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.333607 2 H s 53 -3.324460 4 H s - 73 -1.100536 5 Li s 131 1.098809 7 Li s - 127 -1.032461 7 Li s 69 1.026392 5 Li s - 85 -0.707107 5 Li dxz 143 0.701111 7 Li dxz - 87 0.603620 5 Li dyz 142 -0.599279 7 Li dxy + 33 3.333760 2 H s 53 -3.324586 4 H s + 73 -1.101852 5 Li s 131 1.099858 7 Li s + 127 -1.032692 7 Li s 69 1.026591 5 Li s + 85 -0.707052 5 Li dxz 143 0.701057 7 Li dxz + 87 0.603614 5 Li dyz 142 -0.599307 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.544206D-01 + Vector 65 Occ=0.000000D+00 E= 1.544144D-01 MO Center= -6.1D-02, -5.7D-01, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.605052 1 Li dyz 25 0.594051 1 Li dxy - 116 0.564621 6 Li dyz 113 -0.556580 6 Li dxy - 84 0.552277 5 Li dxy 145 -0.539946 7 Li dyz - 142 -0.458474 7 Li dxy 87 0.452309 5 Li dyz - 9 0.441638 1 Li pz 7 -0.434240 1 Li px + 28 -0.605048 1 Li dyz 25 0.594047 1 Li dxy + 116 0.564630 6 Li dyz 113 -0.556588 6 Li dxy + 84 0.552260 5 Li dxy 145 -0.539925 7 Li dyz + 142 -0.458471 7 Li dxy 87 0.452306 5 Li dyz + 9 0.441561 1 Li pz 7 -0.434166 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.759222D-01 + Vector 66 Occ=0.000000D+00 E= 1.759184D-01 MO Center= 2.9D-02, -3.8D-01, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.094898 2 H s 53 -2.097210 4 H s - 145 0.603366 7 Li dyz 84 -0.586433 5 Li dxy - 87 0.535586 5 Li dyz 142 -0.534669 7 Li dxy - 32 -0.505888 2 H s 52 0.507235 4 H s - 116 0.480033 6 Li dyz 113 -0.474419 6 Li dxy + 33 2.094315 2 H s 53 -2.096638 4 H s + 145 0.603331 7 Li dyz 84 -0.586395 5 Li dxy + 87 0.535542 5 Li dyz 142 -0.534626 7 Li dxy + 32 -0.506060 2 H s 52 0.507397 4 H s + 116 0.480003 6 Li dyz 113 -0.474390 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.877480D-01 + Vector 67 Occ=0.000000D+00 E= 1.877418D-01 MO Center= 6.4D-03, -6.1D-01, 2.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.758350 5 Li s 127 -3.759061 7 Li s - 10 3.633050 1 Li s 98 3.511494 6 Li s - 32 -1.433977 2 H s 52 -1.434013 4 H s - 12 1.278183 1 Li py 100 1.267242 6 Li py - 43 1.158774 3 H s 150 0.908485 8 H s + 69 -3.757724 5 Li s 127 -3.758408 7 Li s + 10 3.632685 1 Li s 98 3.511260 6 Li s + 32 -1.433022 2 H s 52 -1.433065 4 H s + 12 1.278155 1 Li py 100 1.267239 6 Li py + 43 1.158642 3 H s 150 0.908436 8 H s - Vector 68 Occ=0.000000D+00 E= 2.113701D-01 + Vector 68 Occ=0.000000D+00 E= 2.113773D-01 MO Center= -2.6D-01, -5.6D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.415570 7 Li s 53 -2.194184 4 H s - 10 -1.870960 1 Li s 98 -1.806154 6 Li s - 69 1.259120 5 Li s 130 -1.220667 7 Li pz - 52 1.168021 4 H s 128 1.126687 7 Li px - 143 -1.121770 7 Li dxz 73 -0.966315 5 Li s + 127 3.417279 7 Li s 53 -2.194552 4 H s + 10 -1.872241 1 Li s 98 -1.807266 6 Li s + 69 1.263038 5 Li s 130 -1.220797 7 Li pz + 52 1.167039 4 H s 128 1.126757 7 Li px + 143 -1.121424 7 Li dxz 73 -0.965650 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.114776D-01 - MO Center= 3.0D-01, 8.4D-02, -2.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.114850D-01 + MO Center= 3.0D-01, 8.5D-02, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.177731 5 Li s 33 -2.520733 2 H s - 85 -1.366354 5 Li dxz 70 -1.331762 5 Li px - 131 -1.294980 7 Li s 72 1.279720 5 Li pz - 10 -1.213124 1 Li s 53 1.207969 4 H s - 98 -1.167573 6 Li s 73 1.033555 5 Li s + 69 3.178029 5 Li s 33 -2.521543 2 H s + 85 -1.366655 5 Li dxz 70 -1.332222 5 Li px + 131 -1.290969 7 Li s 72 1.280105 5 Li pz + 10 -1.212080 1 Li s 53 1.208409 4 H s + 98 -1.166464 6 Li s 73 1.023504 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.158321D-01 + Vector 70 Occ=0.000000D+00 E= 2.158294D-01 MO Center= -6.3D-02, -1.0D+00, -6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.821157 1 Li dxx 29 -0.815858 1 Li dzz - 112 0.805912 6 Li dxx 117 -0.805428 6 Li dzz - 28 0.438553 1 Li dyz 25 -0.422466 1 Li dxy - 128 0.336349 7 Li px 72 -0.333163 5 Li pz - 146 -0.332961 7 Li dzz 83 0.329956 5 Li dxx + 24 0.821083 1 Li dxx 29 -0.815765 1 Li dzz + 112 0.805861 6 Li dxx 117 -0.805364 6 Li dzz + 28 0.438630 1 Li dyz 25 -0.422522 1 Li dxy + 128 0.336600 7 Li px 72 -0.333456 5 Li pz + 146 -0.332952 7 Li dzz 83 0.329939 5 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.269675D-01 - MO Center= 1.5D-02, 4.5D-02, 1.0D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.269685D-01 + MO Center= 1.5D-02, 4.3D-02, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.758495 2 H s 53 3.762935 4 H s - 98 -3.062612 6 Li s 102 2.693068 6 Li s - 32 2.626414 2 H s 52 2.625732 4 H s - 10 -1.707773 1 Li s 73 -1.671107 5 Li s - 131 -1.679172 7 Li s 67 1.412294 5 Li py + 33 3.753544 2 H s 53 3.758018 4 H s + 98 -3.064459 6 Li s 102 2.701856 6 Li s + 32 2.622942 2 H s 52 2.622283 4 H s + 10 -1.704333 1 Li s 73 -1.673293 5 Li s + 131 -1.681084 7 Li s 67 1.410414 5 Li py - Vector 72 Occ=0.000000D+00 E= 2.277549D-01 - MO Center= 1.7D-02, -3.8D-01, 1.4D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.277495D-01 + MO Center= 1.8D-02, -3.7D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.798536 1 Li s 10 -1.796045 1 Li s - 33 1.588685 2 H s 53 1.576031 4 H s - 7 -1.339702 1 Li px 9 -1.321384 1 Li pz - 6 -1.294156 1 Li s 102 -1.070478 6 Li s - 32 1.056540 2 H s 52 1.055654 4 H s + 14 2.803583 1 Li s 10 -1.802050 1 Li s + 33 1.601574 2 H s 53 1.588877 4 H s + 7 -1.340655 1 Li px 9 -1.322331 1 Li pz + 6 -1.295819 1 Li s 32 1.065276 2 H s + 52 1.064404 4 H s 102 -1.059599 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.337749D-01 + Vector 73 Occ=0.000000D+00 E= 2.337657D-01 MO Center= -1.1D-01, -2.0D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.612757 1 Li s 98 -1.526846 6 Li s - 43 -1.111517 3 H s 149 1.017103 8 H s - 42 -0.949793 3 H s 150 0.933285 8 H s - 11 0.862061 1 Li px 13 0.850056 1 Li pz - 102 -0.750362 6 Li s 33 -0.693491 2 H s + 10 2.612971 1 Li s 98 -1.525272 6 Li s + 43 -1.111494 3 H s 149 1.016779 8 H s + 42 -0.949523 3 H s 150 0.933313 8 H s + 11 0.862017 1 Li px 13 0.850015 1 Li pz + 102 -0.750529 6 Li s 33 -0.694222 2 H s - Vector 74 Occ=0.000000D+00 E= 2.609975D-01 - MO Center= -3.1D-03, -5.4D-02, -5.1D-03, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.609919D-01 + MO Center= -3.1D-03, -5.5D-02, -5.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.468045 2 H s 53 2.453043 4 H s - 69 -1.649961 5 Li s 127 -1.655480 7 Li s - 42 1.363210 3 H s 149 1.241292 8 H s - 85 1.118951 5 Li dxz 143 1.117187 7 Li dxz - 131 1.107843 7 Li s 73 1.094726 5 Li s + 33 2.468089 2 H s 53 2.453076 4 H s + 69 -1.651353 5 Li s 127 -1.656867 7 Li s + 42 1.362546 3 H s 149 1.240717 8 H s + 85 1.118825 5 Li dxz 143 1.117051 7 Li dxz + 131 1.110179 7 Li s 73 1.096932 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.864489D-01 + Vector 75 Occ=0.000000D+00 E= 2.864402D-01 MO Center= -7.7D-02, -7.0D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.516335 7 Li s 127 -3.465125 7 Li s - 69 3.415670 5 Li s 73 -3.266930 5 Li s - 123 -1.679596 7 Li s 65 1.562468 5 Li s - 32 1.507254 2 H s 125 1.409038 7 Li py - 67 -1.280351 5 Li py 52 -1.258233 4 H s + 131 3.520078 7 Li s 127 -3.465298 7 Li s + 69 3.415968 5 Li s 73 -3.271729 5 Li s + 123 -1.677745 7 Li s 65 1.561201 5 Li s + 32 1.505121 2 H s 125 1.407745 7 Li py + 67 -1.279724 5 Li py 52 -1.257254 4 H s - Vector 76 Occ=0.000000D+00 E= 2.872873D-01 - MO Center= 7.2D-02, 1.1D-01, -5.4D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.872869D-01 + MO Center= 7.2D-02, 1.2D-01, -5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.554538 1 Li s 73 -3.534465 5 Li s - 131 -3.256673 7 Li s 52 -3.205633 4 H s - 32 -3.086508 2 H s 102 3.023733 6 Li s - 67 -1.821104 5 Li py 125 -1.702699 7 Li py - 65 1.604818 5 Li s 87 -1.570115 5 Li dyz + 14 3.558216 1 Li s 73 -3.538255 5 Li s + 131 -3.261348 7 Li s 52 -3.205800 4 H s + 32 -3.087343 2 H s 102 3.028359 6 Li s + 67 -1.820853 5 Li py 125 -1.703039 7 Li py + 65 1.604488 5 Li s 87 -1.569804 5 Li dyz - Vector 77 Occ=0.000000D+00 E= 2.934942D-01 + Vector 77 Occ=0.000000D+00 E= 2.934869D-01 MO Center= -1.6D-02, -4.0D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.089128 1 Li s 98 -6.008552 6 Li s - 14 -2.558399 1 Li s 102 2.489285 6 Li s - 7 1.400226 1 Li px 9 1.380566 1 Li pz - 95 1.370788 6 Li px 97 1.344137 6 Li pz - 113 1.308655 6 Li dxy 116 1.275790 6 Li dyz + 10 6.087964 1 Li s 98 -6.007647 6 Li s + 14 -2.561455 1 Li s 102 2.493296 6 Li s + 7 1.399053 1 Li px 9 1.379402 1 Li pz + 95 1.369619 6 Li px 97 1.342983 6 Li pz + 113 1.308551 6 Li dxy 116 1.275648 6 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.186904D-01 - MO Center= 8.3D-02, -8.8D-02, 1.2D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.186889D-01 + MO Center= 8.3D-02, -8.9D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.293459 7 Li s 73 -5.195199 5 Li s - 32 4.777978 2 H s 52 -4.776352 4 H s - 123 -2.723914 7 Li s 65 2.697181 5 Li s - 67 -2.296002 5 Li py 125 2.299266 7 Li py - 33 2.026537 2 H s 53 -2.017513 4 H s + 131 5.294386 7 Li s 73 -5.196535 5 Li s + 32 4.776138 2 H s 52 -4.774491 4 H s + 123 -2.722928 7 Li s 65 2.696250 5 Li s + 67 -2.295303 5 Li py 125 2.298541 7 Li py + 33 2.027084 2 H s 53 -2.018026 4 H s - Vector 79 Occ=0.000000D+00 E= 3.208937D-01 + Vector 79 Occ=0.000000D+00 E= 3.208848D-01 MO Center= -1.3D-01, -5.8D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.785792 7 Li s 73 -1.627609 5 Li s - 32 1.562623 2 H s 52 -1.568907 4 H s - 28 -1.031838 1 Li dyz 25 1.024998 1 Li dxy - 116 0.948808 6 Li dyz 87 -0.930917 5 Li dyz - 113 -0.925712 6 Li dxy 142 0.929726 7 Li dxy + 131 1.793637 7 Li s 73 -1.636402 5 Li s + 32 1.568936 2 H s 52 -1.575089 4 H s + 28 -1.031353 1 Li dyz 25 1.024557 1 Li dxy + 116 0.948160 6 Li dyz 87 -0.931187 5 Li dyz + 142 0.930070 7 Li dxy 113 -0.925103 6 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.223261D-01 - MO Center= 5.1D-02, 1.2D+00, 3.2D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.223319D-01 + MO Center= 5.0D-02, 1.2D+00, 3.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.652055 1 Li s 73 -3.508134 5 Li s - 131 -3.254164 7 Li s 102 2.790815 6 Li s - 43 2.154274 3 H s 127 -2.123569 7 Li s - 69 -2.057118 5 Li s 150 1.973053 8 H s - 149 -1.888942 8 H s 42 -1.877936 3 H s + 14 3.653707 1 Li s 73 -3.509180 5 Li s + 131 -3.255805 7 Li s 102 2.791718 6 Li s + 43 2.154780 3 H s 127 -2.124380 7 Li s + 69 -2.058088 5 Li s 150 1.973495 8 H s + 149 -1.888874 8 H s 42 -1.877905 3 H s - Vector 81 Occ=0.000000D+00 E= 3.458555D-01 + Vector 81 Occ=0.000000D+00 E= 3.458535D-01 MO Center= -1.2D-02, -9.9D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.477838 6 Li s 14 12.362097 1 Li s - 10 -3.302176 1 Li s 98 3.209707 6 Li s - 26 -2.881210 1 Li dxz 114 2.885390 6 Li dxz - 7 -2.582108 1 Li px 95 -2.592428 6 Li px - 9 -2.537621 1 Li pz 97 -2.547637 6 Li pz + 102 -12.477246 6 Li s 14 12.361034 1 Li s + 10 -3.302880 1 Li s 98 3.210541 6 Li s + 26 -2.880735 1 Li dxz 114 2.884910 6 Li dxz + 7 -2.580539 1 Li px 95 -2.590848 6 Li px + 9 -2.536071 1 Li pz 97 -2.546075 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.575563D-01 - MO Center= -1.2D-02, 6.3D-01, 3.9D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.575583D-01 + MO Center= -1.2D-02, 6.4D-01, 3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.927455 5 Li s 131 -4.914192 7 Li s - 32 2.162569 2 H s 52 -2.165952 4 H s - 123 2.042199 7 Li s 65 -1.992771 5 Li s - 144 -1.853335 7 Li dyy 86 1.825609 5 Li dyy - 33 1.747787 2 H s 53 -1.724396 4 H s + 73 4.929813 5 Li s 131 -4.916463 7 Li s + 32 2.161134 2 H s 52 -2.164603 4 H s + 123 2.042871 7 Li s 65 -1.993057 5 Li s + 144 -1.853381 7 Li dyy 86 1.825464 5 Li dyy + 33 1.747857 2 H s 53 -1.724414 4 H s - Vector 83 Occ=0.000000D+00 E= 3.598253D-01 + Vector 83 Occ=0.000000D+00 E= 3.598204D-01 MO Center= 5.0D-02, 1.6D+00, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.324136 5 Li s 127 4.300898 7 Li s - 65 2.912904 5 Li s 123 2.877256 7 Li s - 43 -2.321098 3 H s 98 -2.210103 6 Li s - 150 -2.177002 8 H s 10 -1.981911 1 Li s - 149 1.743690 8 H s 42 1.684712 3 H s + 69 4.324145 5 Li s 127 4.300742 7 Li s + 65 2.913205 5 Li s 123 2.877277 7 Li s + 43 -2.320988 3 H s 98 -2.209910 6 Li s + 150 -2.176796 8 H s 10 -1.981859 1 Li s + 149 1.743295 8 H s 42 1.684407 3 H s - Vector 84 Occ=0.000000D+00 E= 3.862646D-01 + Vector 84 Occ=0.000000D+00 E= 3.862815D-01 MO Center= -4.2D-02, -1.1D+00, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.731823 1 Li s 102 -15.745889 6 Li s - 15 2.026895 1 Li px 17 2.002323 1 Li pz - 103 1.994508 6 Li px 105 1.953572 6 Li pz - 7 -1.903925 1 Li px 95 -1.888246 6 Li px - 9 -1.874795 1 Li pz 97 -1.859965 6 Li pz + 14 15.747511 1 Li s 102 -15.761951 6 Li s + 15 2.029296 1 Li px 17 2.004687 1 Li pz + 103 1.996893 6 Li px 105 1.955908 6 Li pz + 7 -1.904511 1 Li px 95 -1.888832 6 Li px + 9 -1.875356 1 Li pz 97 -1.860537 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.916522D-01 + Vector 85 Occ=0.000000D+00 E= 3.916656D-01 MO Center= -9.4D-02, -9.9D-01, -5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.550096 1 Li s 73 -4.914428 5 Li s - 102 4.829863 6 Li s 131 -4.822780 7 Li s - 6 -2.490794 1 Li s 94 -2.317754 6 Li s - 10 -1.723976 1 Li s 125 -1.621370 7 Li py - 67 -1.607696 5 Li py 98 -1.572520 6 Li s + 14 5.552112 1 Li s 73 -4.917421 5 Li s + 102 4.832704 6 Li s 131 -4.824552 7 Li s + 6 -2.490425 1 Li s 94 -2.317294 6 Li s + 10 -1.724339 1 Li s 125 -1.621532 7 Li py + 67 -1.607645 5 Li py 98 -1.572793 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.927577D-01 - MO Center= 3.7D-02, -1.3D-01, -9.4D-04, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.927655D-01 + MO Center= 3.7D-02, -1.3D-01, -1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.848359 7 Li s 73 4.754913 5 Li s - 52 -1.493621 4 H s 32 1.479277 2 H s - 67 -0.961145 5 Li py 65 -0.955157 5 Li s - 133 0.955975 7 Li py 75 -0.950854 5 Li py - 127 0.955470 7 Li s 69 -0.936247 5 Li s + 131 -4.853136 7 Li s 73 4.758536 5 Li s + 52 -1.492784 4 H s 32 1.478248 2 H s + 67 -0.961437 5 Li py 65 -0.955633 5 Li s + 133 0.957145 7 Li py 75 -0.951884 5 Li py + 127 0.956208 7 Li s 69 -0.936815 5 Li s - Vector 87 Occ=0.000000D+00 E= 4.040945D-01 + Vector 87 Occ=0.000000D+00 E= 4.040933D-01 MO Center= -4.3D-02, 6.1D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.867334 7 Li px 68 0.847435 5 Li pz - 66 0.812791 5 Li px 126 -0.801439 7 Li pz - 120 0.667758 7 Li px 64 -0.646834 5 Li pz - 62 -0.610322 5 Li px 122 0.596123 7 Li pz - 72 -0.540718 5 Li pz 128 0.533174 7 Li px + 124 -0.867242 7 Li px 68 0.847336 5 Li pz + 66 0.812738 5 Li px 126 -0.801375 7 Li pz + 120 0.667717 7 Li px 64 -0.646777 5 Li pz + 62 -0.610350 5 Li px 122 0.596134 7 Li pz + 72 -0.540797 5 Li pz 128 0.533222 7 Li px - Vector 88 Occ=0.000000D+00 E= 4.050706D-01 + Vector 88 Occ=0.000000D+00 E= 4.050700D-01 MO Center= 1.9D-01, -6.7D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.338849 5 Li s 127 3.330174 7 Li s - 94 -3.119680 6 Li s 98 -2.917183 6 Li s - 6 -2.356670 1 Li s 10 -2.342397 1 Li s - 102 2.055596 6 Li s 115 1.718549 6 Li dyy - 32 1.568210 2 H s 52 1.575570 4 H s + 69 3.336866 5 Li s 127 3.328168 7 Li s + 94 -3.118378 6 Li s 98 -2.914998 6 Li s + 6 -2.359352 1 Li s 10 -2.343787 1 Li s + 102 2.056635 6 Li s 115 1.717802 6 Li dyy + 32 1.567842 2 H s 52 1.575204 4 H s - Vector 89 Occ=0.000000D+00 E= 4.068753D-01 + Vector 89 Occ=0.000000D+00 E= 4.068815D-01 MO Center= -1.3D-01, -1.5D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.273537 1 Li s 10 2.935622 1 Li s - 94 -2.813100 6 Li s 98 -2.428303 6 Li s - 14 -2.338929 1 Li s 102 2.049369 6 Li s - 24 -1.832170 1 Li dxx 29 -1.828207 1 Li dzz - 27 -1.758961 1 Li dyy 112 1.603330 6 Li dxx + 6 3.272556 1 Li s 10 2.933715 1 Li s + 94 -2.815617 6 Li s 98 -2.429910 6 Li s + 14 -2.341486 1 Li s 102 2.053864 6 Li s + 24 -1.831253 1 Li dxx 29 -1.827289 1 Li dzz + 27 -1.758166 1 Li dyy 112 1.604159 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.181523D-01 + Vector 90 Occ=0.000000D+00 E= 4.181678D-01 MO Center= -2.8D-02, -7.8D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.460248 2 H s 52 -3.453161 4 H s - 9 -1.833951 1 Li pz 97 -1.838074 6 Li pz - 7 1.800509 1 Li px 95 1.805815 6 Li px - 131 -1.501519 7 Li s 73 1.475587 5 Li s - 53 0.864591 4 H s 33 -0.855789 2 H s + 32 3.460464 2 H s 52 -3.453363 4 H s + 9 -1.833836 1 Li pz 97 -1.837935 6 Li pz + 7 1.800376 1 Li px 95 1.805652 6 Li px + 131 -1.504532 7 Li s 73 1.478558 5 Li s + 53 0.864110 4 H s 33 -0.855317 2 H s - Vector 91 Occ=0.000000D+00 E= 4.251086D-01 - MO Center= -6.7D-02, 1.0D+00, -5.9D-02, r^2= 9.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.251255D-01 + MO Center= -6.7D-02, 1.0D+00, -6.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.233238 6 Li s 42 4.058465 3 H s - 149 -3.476154 8 H s 150 3.156450 8 H s - 43 -2.991679 3 H s 14 1.611930 1 Li s - 73 1.311198 5 Li s 131 1.305990 7 Li s - 98 1.133643 6 Li s 41 -0.916994 3 H s + 102 -4.244028 6 Li s 42 4.037355 3 H s + 149 -3.447590 8 H s 150 3.139902 8 H s + 43 -2.965954 3 H s 14 1.579453 1 Li s + 73 1.332950 5 Li s 131 1.327561 7 Li s + 98 1.142278 6 Li s 41 -0.911294 3 H s - Vector 92 Occ=0.000000D+00 E= 4.258740D-01 - MO Center= 1.1D-01, -2.0D-01, 1.1D-01, r^2= 9.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.258803D-01 + MO Center= 1.1D-01, -1.7D-01, 1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.297967 1 Li s 149 -2.606477 8 H s - 43 -2.315687 3 H s 69 1.903009 5 Li s - 127 1.901726 7 Li s 42 1.886570 3 H s - 73 -1.854967 5 Li s 131 -1.841267 7 Li s - 10 -1.586285 1 Li s 150 1.470293 8 H s + 14 3.320109 1 Li s 149 -2.643599 8 H s + 43 -2.347120 3 H s 42 1.930064 3 H s + 69 1.894823 5 Li s 127 1.893510 7 Li s + 73 -1.843413 5 Li s 131 -1.829716 7 Li s + 10 -1.589969 1 Li s 150 1.504293 8 H s - Vector 93 Occ=0.000000D+00 E= 4.522387D-01 + Vector 93 Occ=0.000000D+00 E= 4.522496D-01 MO Center= -1.8D-01, -2.2D-02, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.078774 6 Li s 14 -4.604034 1 Li s - 8 1.843672 1 Li py 26 -1.601549 1 Li dxz - 43 1.569825 3 H s 114 1.512182 6 Li dxz - 96 -1.445537 6 Li py 150 -1.404651 8 H s - 66 1.102524 5 Li px 126 1.085616 7 Li pz + 102 5.081071 6 Li s 14 -4.605577 1 Li s + 8 1.843050 1 Li py 26 -1.601292 1 Li dxz + 43 1.570488 3 H s 114 1.511897 6 Li dxz + 96 -1.444906 6 Li py 150 -1.405225 8 H s + 66 1.102207 5 Li px 126 1.085297 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.653333D-01 - MO Center= -9.3D-03, -9.9D-01, -7.1D-03, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.653471D-01 + MO Center= -9.4D-03, -9.9D-01, -7.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.359156 2 H s 53 4.350371 4 H s - 32 -3.826409 2 H s 52 -3.796906 4 H s - 14 2.003939 1 Li s 69 -1.761062 5 Li s - 127 -1.769044 7 Li s 73 -1.656753 5 Li s - 102 1.654533 6 Li s 131 -1.647282 7 Li s + 33 4.359119 2 H s 53 4.350339 4 H s + 32 -3.827595 2 H s 52 -3.798098 4 H s + 14 2.003797 1 Li s 69 -1.761047 5 Li s + 127 -1.769041 7 Li s 73 -1.657625 5 Li s + 102 1.656364 6 Li s 131 -1.647967 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.674225D-01 + Vector 95 Occ=0.000000D+00 E= 4.673913D-01 MO Center= 1.2D-01, 5.4D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.040530 4 H s 32 2.008692 2 H s - 65 1.867957 5 Li s 123 1.866389 7 Li s - 86 -1.461427 5 Li dyy 144 -1.448240 7 Li dyy - 14 1.402760 1 Li s 88 -1.154271 5 Li dzz - 141 -1.153960 7 Li dxx 83 -1.031153 5 Li dxx + 52 2.038337 4 H s 32 2.006554 2 H s + 65 1.868089 5 Li s 123 1.866561 7 Li s + 86 -1.461419 5 Li dyy 144 -1.448263 7 Li dyy + 14 1.405819 1 Li s 88 -1.154420 5 Li dzz + 141 -1.154144 7 Li dxx 83 -1.031158 5 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.779885D-01 + Vector 96 Occ=0.000000D+00 E= 4.780093D-01 MO Center= 4.1D-02, -1.1D+00, 3.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.435033 2 H s 52 -3.434114 4 H s - 53 2.905567 4 H s 33 -2.880474 2 H s - 67 -1.626411 5 Li py 125 1.625992 7 Li py - 73 1.556872 5 Li s 131 -1.562580 7 Li s - 86 1.553130 5 Li dyy 144 -1.557460 7 Li dyy + 32 3.435464 2 H s 52 -3.434608 4 H s + 53 2.905431 4 H s 33 -2.880350 2 H s + 67 -1.626544 5 Li py 125 1.626090 7 Li py + 73 1.559652 5 Li s 131 -1.565246 7 Li s + 86 1.553279 5 Li dyy 144 -1.557562 7 Li dyy - Vector 97 Occ=0.000000D+00 E= 4.830259D-01 + Vector 97 Occ=0.000000D+00 E= 4.830378D-01 MO Center= -9.2D-02, -1.1D+00, -9.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.839597 1 Li pz 7 1.810974 1 Li px - 97 1.730136 6 Li pz 95 -1.703257 6 Li px - 28 -1.007548 1 Li dyz 25 0.998589 1 Li dxy - 66 0.969914 5 Li px 126 -0.959343 7 Li pz - 116 0.923718 6 Li dyz 113 -0.901484 6 Li dxy + 9 -1.839186 1 Li pz 7 1.810585 1 Li px + 97 1.729847 6 Li pz 95 -1.702961 6 Li px + 28 -1.007246 1 Li dyz 25 0.998293 1 Li dxy + 66 0.969709 5 Li px 126 -0.959132 7 Li pz + 116 0.923525 6 Li dyz 113 -0.901294 6 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.170398D-01 + Vector 98 Occ=0.000000D+00 E= 5.170433D-01 MO Center= -1.5D-02, -4.4D-01, -1.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.284642 6 Li s 14 8.210828 1 Li s - 7 -3.747960 1 Li px 95 -3.761608 6 Li px - 9 -3.690485 1 Li pz 97 -3.691992 6 Li pz - 112 3.198870 6 Li dxx 24 -3.173955 1 Li dxx - 117 3.155386 6 Li dzz 29 -3.135726 1 Li dzz + 102 -8.289651 6 Li s 14 8.215566 1 Li s + 7 -3.747681 1 Li px 95 -3.761284 6 Li px + 9 -3.690201 1 Li pz 97 -3.691663 6 Li pz + 112 3.198736 6 Li dxx 24 -3.173878 1 Li dxx + 117 3.155254 6 Li dzz 29 -3.135649 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.691449D-01 + MO Center= 6.2D-04, 4.7D-01, 1.9D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.524602 5 Li s 131 -3.515605 7 Li s + 65 2.425982 5 Li s 123 -2.423930 7 Li s + 67 1.784975 5 Li py 33 -1.772034 2 H s + 53 1.767357 4 H s 125 -1.764662 7 Li py + 86 -1.728514 5 Li dyy 144 1.710251 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.695890D-01 + MO Center= -1.7D-03, -2.8D-01, -2.1D-04, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.256885 6 Li s 6 3.187687 1 Li s + 33 2.006157 2 H s 53 1.997053 4 H s + 102 1.976466 6 Li s 14 1.769701 1 Li s + 73 -1.726610 5 Li s 131 -1.716978 7 Li s + 112 -1.522714 6 Li dxx 117 -1.523752 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.774627D-01 + MO Center= 2.4D-02, 9.6D-01, 2.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.349104 2 H s 52 -2.342284 4 H s + 65 2.147881 5 Li s 123 -2.151197 7 Li s + 73 1.243283 5 Li s 131 -1.248902 7 Li s + 88 -1.136072 5 Li dzz 141 1.124691 7 Li dxx + 53 1.076846 4 H s 146 1.079932 7 Li dzz + + Vector 102 Occ=0.000000D+00 E= 7.621252D-01 + MO Center= -2.6D-01, 8.5D-02, 2.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.839921 7 Li s 131 2.638289 7 Li s + 146 -2.135491 7 Li dzz 126 2.121991 7 Li pz + 14 -2.079774 1 Li s 141 -2.089652 7 Li dxx + 124 -2.038719 7 Li px 102 -1.932362 6 Li s + 52 -1.913500 4 H s 143 1.636213 7 Li dxz + + Vector 103 Occ=0.000000D+00 E= 7.622252D-01 + MO Center= 2.4D-01, 1.7D-01, -2.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.848489 5 Li s 73 2.749968 5 Li s + 14 -2.213425 1 Li s 66 2.176511 5 Li px + 68 -2.159059 5 Li pz 83 -2.158846 5 Li dxx + 88 -2.164119 5 Li dzz 102 -2.093181 6 Li s + 32 -1.840214 2 H s 85 1.687770 5 Li dxz + + Vector 104 Occ=0.000000D+00 E= 7.850441D-01 + MO Center= 6.2D-04, -7.0D-01, 1.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.446570 1 Li s 102 -2.436389 6 Li s + 94 1.937848 6 Li s 98 -1.422294 6 Li s + 6 -1.288293 1 Li s 7 -1.247758 1 Li px + 9 -1.239103 1 Li pz 150 1.136340 8 H s + 10 1.112365 1 Li s 43 -0.972067 3 H s + + Vector 105 Occ=0.000000D+00 E= 7.884146D-01 + MO Center= -1.1D-02, -1.1D+00, -3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.876476 1 Li dxx 29 -0.864056 1 Li dzz + 112 0.851384 6 Li dxx 117 -0.846962 6 Li dzz + 7 0.822975 1 Li px 9 -0.815978 1 Li pz + 97 0.809803 6 Li pz 95 -0.790753 6 Li px + 57 0.651298 4 H px 37 -0.647816 2 H px + + Vector 106 Occ=0.000000D+00 E= 8.155971D-01 + MO Center= 3.4D-02, 1.2D+00, 3.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.279531 1 Li s 94 1.285788 6 Li s + 14 1.164576 1 Li s 32 -1.146587 2 H s + 52 -1.145270 4 H s 27 -0.927486 1 Li dyy + 73 -0.920430 5 Li s 131 -0.914862 7 Li s + 8 -0.874539 1 Li py 115 -0.876646 6 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.744361D-01 + MO Center= -4.3D-02, 1.1D+00, -2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.916564 2 H s 52 -1.909949 4 H s + 123 -1.382387 7 Li s 65 1.366864 5 Li s + 49 0.746055 3 H pz 47 -0.734170 3 H px + 126 0.715476 7 Li pz 66 -0.700797 5 Li px + 125 0.687324 7 Li py 67 -0.682426 5 Li py + + Vector 108 Occ=0.000000D+00 E= 8.769377D-01 + MO Center= 8.8D-02, 4.5D-01, 9.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.540931 2 H s 52 -2.534662 4 H s + 123 -1.714418 7 Li s 65 1.700688 5 Li s + 67 -0.990259 5 Li py 125 0.990004 7 Li py + 124 -0.840648 7 Li px 68 0.835512 5 Li pz + 131 0.797485 7 Li s 73 -0.791343 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.885791D-01 + MO Center= 4.9D-03, -4.1D-01, -1.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.974518 5 Li s 123 1.951462 7 Li s + 102 0.962328 6 Li s 67 -0.814423 5 Li py + 73 -0.793775 5 Li s 125 -0.794001 7 Li py + 131 -0.781651 7 Li s 14 0.595434 1 Li s + 145 0.568234 7 Li dyz 84 0.562157 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 9.094977D-01 + MO Center= 2.7D-02, 1.0D+00, 3.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.419412 6 Li s 14 5.169064 1 Li s + 7 -1.790941 1 Li px 95 -1.791312 6 Li px + 9 -1.766338 1 Li pz 97 -1.757885 6 Li pz + 26 -1.112801 1 Li dxz 42 1.071073 3 H s + 48 -1.037622 3 H py 114 1.037771 6 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.442512D-01 + MO Center= 2.0D-02, -2.1D-01, 1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.314752 2 H s 52 3.316567 4 H s + 65 -1.512602 5 Li s 123 -1.503516 7 Li s + 149 1.113975 8 H s 42 1.035682 3 H s + 69 0.779170 5 Li s 127 0.779393 7 Li s + 14 -0.754752 1 Li s 95 0.747999 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.148724D+00 + MO Center= -3.8D-02, 2.8D-01, -1.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.809327 5 Li dxy 139 -0.795715 7 Li dyz + 84 -0.686736 5 Li dxy 145 0.674148 7 Li dyz + 136 -0.659102 7 Li dxy 81 0.644555 5 Li dyz + 142 0.570219 7 Li dxy 87 -0.558228 5 Li dyz + 9 -0.516135 1 Li pz 7 0.508809 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.153097D+00 + MO Center= -2.3D-02, -3.8D-02, -3.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.317285 1 Li s 98 -2.159438 6 Li s + 102 -1.456069 6 Li s 14 1.417327 1 Li s + 41 1.105224 3 H s 148 -1.100051 8 H s + 94 -0.819202 6 Li s 6 0.796270 1 Li s + 11 0.634395 1 Li px 13 0.623531 1 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.155912D+00 + MO Center= -3.4D-02, 3.7D-01, -2.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.284792 5 Li s 123 -1.274381 7 Li s + 81 0.915864 5 Li dyz 136 -0.906264 7 Li dxy + 69 0.731740 5 Li s 127 -0.723555 7 Li s + 87 -0.709264 5 Li dyz 142 0.699602 7 Li dxy + 73 -0.645637 5 Li s 131 0.646313 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.159038D+00 + MO Center= -3.9D-02, 8.0D-01, 5.7D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.806537 3 H s 148 -1.778329 8 H s + 154 0.895304 8 H px 156 0.881443 8 H pz + 47 0.876295 3 H px 49 0.862822 3 H pz + 94 -0.834872 6 Li s 139 -0.823426 7 Li dyz + 78 -0.805038 5 Li dxy 136 -0.758340 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.160301D+00 + MO Center= 8.6D-02, 6.7D-01, -9.5D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.654568 5 Li dxy 82 0.655338 5 Li dzz + 135 -0.640551 7 Li dxx 139 -0.629214 7 Li dyz + 77 -0.500893 5 Li dxx 140 0.482740 7 Li dzz + 83 0.363270 5 Li dxx 146 -0.349936 7 Li dzz + 81 0.343659 5 Li dyz 136 -0.337166 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.180212D+00 + MO Center= -5.6D-02, -2.1D-01, -3.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.154296 5 Li s 123 -2.157366 7 Li s + 73 -1.672602 5 Li s 131 1.638544 7 Li s + 69 1.619441 5 Li s 127 -1.615957 7 Li s + 33 1.426734 2 H s 53 -1.384550 4 H s + 137 -0.920856 7 Li dxz 79 0.915510 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.184724D+00 + MO Center= -3.4D-02, -5.9D-01, -4.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.066051 6 Li s 10 2.000260 1 Li s + 53 -1.892355 4 H s 33 -1.871615 2 H s + 14 -1.838856 1 Li s 102 -1.831166 6 Li s + 131 1.815157 7 Li s 73 1.789303 5 Li s + 127 -0.809045 7 Li s 69 -0.781273 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.196648D+00 + MO Center= -1.2D-01, -3.0D-01, -1.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.610113 5 Li s 127 2.600146 7 Li s + 65 2.251499 5 Li s 123 2.251438 7 Li s + 94 -1.400835 6 Li s 33 -1.287381 2 H s + 53 -1.286476 4 H s 6 -1.152763 1 Li s + 98 -1.045978 6 Li s 10 -0.952374 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199654D+00 + MO Center= 1.9D-02, -1.2D+00, 9.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -0.900994 6 Li dxy 110 0.900336 6 Li dyz + 22 -0.890276 1 Li dyz 19 0.880458 1 Li dxy + 113 0.798330 6 Li dxy 116 -0.799410 6 Li dyz + 25 -0.772574 1 Li dxy 28 0.771635 1 Li dyz + 7 -0.426982 1 Li px 9 0.429061 1 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.202841D+00 + MO Center= -4.9D-02, -6.7D-01, -5.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.982052 6 Li s 6 -1.697798 1 Li s + 115 -1.071004 6 Li dyy 27 0.995407 1 Li dyy + 14 -0.921647 1 Li s 10 -0.748387 1 Li s + 18 0.633475 1 Li dxx 23 0.632443 1 Li dzz + 106 -0.628389 6 Li dxx 98 0.621741 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.206495D+00 + MO Center= 2.0D-02, 5.2D-03, 2.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.745247 1 Li s 79 0.865458 5 Li dxz + 137 0.863346 7 Li dxz 81 -0.606433 5 Li dyz + 136 -0.605019 7 Li dxy 43 -0.581347 3 H s + 29 -0.574877 1 Li dzz 24 -0.568906 1 Li dxx + 27 -0.507730 1 Li dyy 109 -0.501111 6 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.222553D+00 + MO Center= -2.2D-02, 2.0D-01, -2.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.184120 4 H s 33 1.170906 2 H s + 79 -1.037578 5 Li dxz 137 1.035965 7 Li dxz + 85 0.973224 5 Li dxz 143 -0.975331 7 Li dxz + 68 -0.423583 5 Li pz 124 0.418333 7 Li px + 126 -0.406269 7 Li pz 66 0.398199 5 Li px + + Vector 124 Occ=0.000000D+00 E= 1.226457D+00 + MO Center= 3.0D-02, -1.3D+00, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.459228 6 Li s 6 3.420227 1 Li s + 14 -2.000907 1 Li s 102 1.984889 6 Li s + 10 1.781975 1 Li s 98 -1.772158 6 Li s + 26 1.506082 1 Li dxz 114 -1.508568 6 Li dxz + 108 1.323977 6 Li dxz 20 -1.291498 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.253917D+00 + MO Center= -4.4D-01, -3.9D-01, -4.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.022247 1 Li s 123 2.321253 7 Li s + 65 2.301845 5 Li s 94 1.958655 6 Li s + 102 1.860869 6 Li s 24 -1.223519 1 Li dxx + 29 -1.218255 1 Li dzz 27 -1.116802 1 Li dyy + 115 -1.081875 6 Li dyy 112 -1.000592 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.255131D+00 + MO Center= 4.9D-01, -7.7D-01, 4.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.962567 1 Li s 94 2.554462 6 Li s + 102 -2.227441 6 Li s 123 0.997064 7 Li s + 65 0.988435 5 Li s 107 0.972840 6 Li dxy + 110 0.950794 6 Li dyz 109 -0.860054 6 Li dyy + 117 -0.841718 6 Li dzz 112 -0.835315 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.293897D+00 + MO Center= 3.7D-02, -4.2D-01, 2.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.388323 5 Li s 123 -4.353990 7 Li s + 83 -1.689877 5 Li dxx 88 -1.679198 5 Li dzz + 146 1.681953 7 Li dzz 141 1.671029 7 Li dxx + 86 -1.628940 5 Li dyy 144 1.617502 7 Li dyy + 80 -1.100187 5 Li dyy 138 1.087054 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.305037D+00 + MO Center= -8.1D-02, -9.7D-01, -8.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.557244 1 Li dzz 18 0.550902 1 Li dxx + 106 0.508596 6 Li dxx 111 -0.508559 6 Li dzz + 19 0.466139 1 Li dxy 22 -0.462049 1 Li dyz + 110 0.443294 6 Li dyz 107 -0.437014 6 Li dxy + 78 0.349271 5 Li dxy 139 -0.348589 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.311383D+00 + MO Center= -1.6D-02, -8.0D-01, -1.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.509283 7 Li s 65 3.483911 5 Li s + 94 2.194794 6 Li s 6 2.169071 1 Li s + 141 -1.105342 7 Li dxx 83 -1.097557 5 Li dxx + 146 -1.102113 7 Li dzz 88 -1.094871 5 Li dzz + 144 -1.073546 7 Li dyy 86 -1.061848 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.349490D+00 + MO Center= 8.2D-02, 1.7D+00, 9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.313865 3 H s 148 -4.265652 8 H s + 102 -2.610236 6 Li s 154 2.297810 8 H px + 47 2.266721 3 H px 156 2.264003 8 H pz + 49 2.231318 3 H pz 14 2.155149 1 Li s + 42 1.928383 3 H s 149 -1.851209 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.359345D+00 + MO Center= 2.6D-03, -8.4D-01, -2.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.728373 5 Li s 131 -0.717746 7 Li s + 33 -0.606481 2 H s 53 0.606202 4 H s + 106 -0.578125 6 Li dxx 111 0.579614 6 Li dzz + 18 0.564670 1 Li dxx 23 -0.564641 1 Li dzz + 80 -0.438411 5 Li dyy 138 0.440588 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.371638D+00 + MO Center= -5.0D-02, -2.8D-01, -5.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.000035 1 Li s 73 -1.634650 5 Li s + 131 -1.631000 7 Li s 69 1.439657 5 Li s + 127 1.438078 7 Li s 6 -1.322419 1 Li s + 8 -1.322134 1 Li py 10 -1.304672 1 Li s + 102 1.288021 6 Li s 94 -1.271479 6 Li s + + Vector 133 Occ=0.000000D+00 E= 1.521188D+00 + MO Center= -6.4D-02, -2.4D-01, -6.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.595098 5 Li s 123 11.608591 7 Li s + 6 11.230042 1 Li s 94 10.114251 6 Li s + 86 -3.875514 5 Li dyy 144 -3.877808 7 Li dyy + 83 -3.850089 5 Li dxx 88 -3.858334 5 Li dzz + 141 -3.858128 7 Li dxx 146 -3.860337 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.539607D+00 + MO Center= -3.9D-03, 8.7D-01, 4.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.240312 5 Li s 123 -16.255222 7 Li s + 86 -5.514669 5 Li dyy 144 5.513312 7 Li dyy + 83 -5.356671 5 Li dxx 146 5.371205 7 Li dzz + 88 -5.343591 5 Li dzz 141 5.345478 7 Li dxx + 61 -2.783492 5 Li s 119 2.786051 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.596485D+00 + MO Center= -5.4D-02, -4.8D-01, -6.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.601902 1 Li s 94 12.913216 6 Li s + 65 -11.476332 5 Li s 123 -11.436898 7 Li s + 27 -4.984924 1 Li dyy 24 -4.827381 1 Li dxx + 29 -4.829758 1 Li dzz 115 -4.766613 6 Li dyy + 112 -4.530212 6 Li dxx 117 -4.527232 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.599690D+00 + MO Center= 5.9D-02, -1.5D+00, 5.0D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -17.367732 6 Li s 6 16.111518 1 Li s + 112 6.388013 6 Li dxx 117 6.367423 6 Li dzz + 24 -6.002193 1 Li dxx 29 -5.984597 1 Li dzz + 115 5.949626 6 Li dyy 27 -5.516273 1 Li dyy + 14 3.665842 1 Li s 102 -3.542067 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.268491D+00 + MO Center= 5.9D-02, 2.0D+00, 6.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.811113 3 H s 148 -3.807857 8 H s + 42 -2.012913 3 H s 149 1.966794 8 H s + 43 1.690791 3 H s 150 -1.631787 8 H s + 102 1.169317 6 Li s 40 -1.152139 3 H s + 147 1.148189 8 H s 14 -0.962154 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.376298D+00 + MO Center= 3.7D-02, 8.3D-01, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.802822 5 Li s 127 1.799872 7 Li s + 52 1.628375 4 H s 32 1.608949 2 H s + 65 1.592511 5 Li s 123 1.593756 7 Li s + 14 -1.392294 1 Li s 73 1.348136 5 Li s + 131 1.351414 7 Li s 102 -1.302519 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.399317D+00 + MO Center= -2.2D-02, -9.8D-01, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.930008 2 H s 52 -2.915794 4 H s + 31 -1.982464 2 H s 51 1.973753 4 H s + 33 -1.486836 2 H s 53 1.479947 4 H s + 30 1.165202 2 H s 50 -1.160098 4 H s + 73 0.961313 5 Li s 131 -0.950529 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.410014D+00 + MO Center= 1.0D-02, 2.1D-01, 1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.071199 2 H s 52 2.068469 4 H s + 31 -1.568416 2 H s 51 -1.567435 4 H s + 33 -1.531967 2 H s 53 -1.532106 4 H s + 41 1.081633 3 H s 148 1.036880 8 H s + 98 1.015246 6 Li s 10 1.001777 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.222711D+00 + MO Center= 5.8D-02, 2.0D+00, 6.8D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.868655 5 Li s 123 0.868395 7 Li s + 148 0.792963 8 H s 41 0.777570 3 H s + 69 -0.567625 5 Li s 127 -0.566925 7 Li s + 44 0.524818 3 H px 46 0.517379 3 H pz + 151 -0.517024 8 H px 149 -0.508285 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.513288D+00 + MO Center= 5.7D-02, 1.9D+00, 6.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.628325 3 H pz 153 -0.628290 8 H pz + 44 0.618888 3 H px 151 0.619074 8 H px + 49 0.424558 3 H pz 156 0.423474 8 H pz + 47 -0.418078 3 H px 154 -0.417258 8 H px + 65 0.352331 5 Li s 123 -0.353556 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.535709D+00 + MO Center= 5.4D-02, 1.7D+00, 6.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997589 1 Li s 42 -0.917841 3 H s + 73 -0.896722 5 Li s 131 -0.894605 7 Li s + 149 -0.867888 8 H s 45 -0.852298 3 H py + 152 -0.846485 8 H py 102 0.759297 6 Li s + 126 -0.683726 7 Li pz 66 -0.672878 5 Li px + + Vector 144 Occ=0.000000D+00 E= 3.803044D+00 + MO Center= -1.8D-02, -9.0D-01, -2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.354290 2 H s 52 -1.354326 4 H s + 65 0.617669 5 Li s 123 -0.610307 7 Li s + 35 -0.560370 2 H py 55 0.555973 4 H py + 34 -0.508956 2 H px 56 0.498433 4 H pz + 54 -0.484926 4 H px 36 0.467837 2 H pz + + Vector 145 Occ=0.000000D+00 E= 3.803751D+00 + MO Center= -6.6D-04, -3.1D-01, -5.6D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.085935 1 Li s 94 -1.042966 6 Li s + 102 1.021613 6 Li s 6 1.015983 1 Li s + 98 0.672354 6 Li s 10 -0.638720 1 Li s + 56 -0.554562 4 H pz 36 -0.550454 2 H pz + 34 -0.543404 2 H px 54 -0.542090 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.850654D+00 + MO Center= 4.6D-02, 1.4D+00, 5.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.582306 8 H pz 46 -0.578454 3 H pz + 151 -0.573652 8 H px 44 0.569767 3 H px + 156 -0.463278 8 H pz 49 0.459208 3 H pz + 154 0.456272 8 H px 47 -0.452438 3 H px + 34 0.301242 2 H px 56 -0.296853 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.867028D+00 + MO Center= -1.5D-03, -4.3D-01, -6.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.608328 4 H px 36 0.599406 2 H pz + 34 0.558036 2 H px 56 -0.550060 4 H pz + 57 0.471180 4 H px 39 -0.464270 2 H pz + 37 -0.432800 2 H px 59 0.426712 4 H pz + 9 -0.329355 1 Li pz 7 0.326206 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.885222D+00 + MO Center= -3.0D-02, -7.4D-01, -3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.492402 2 H s 52 1.493722 4 H s + 65 -1.149783 5 Li s 123 -1.150178 7 Li s + 35 -0.826061 2 H py 55 -0.825487 4 H py + 38 0.686475 2 H py 58 0.686196 4 H py + 94 -0.489150 6 Li s 69 0.455518 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.904237D+00 + MO Center= 5.7D-02, 1.2D+00, 6.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.471246 1 Li s 102 -2.449290 6 Li s + 95 -0.824886 6 Li px 152 -0.825297 8 H py + 97 -0.805455 6 Li pz 7 -0.788798 1 Li px + 9 -0.776287 1 Li pz 45 0.755148 3 H py + 155 0.695932 8 H py 112 0.686202 6 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.912847D+00 + MO Center= -1.7D-02, -1.0D+00, -2.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.729027 2 H py 55 -0.731171 4 H py + 38 -0.631451 2 H py 58 0.633331 4 H py + 67 0.439315 5 Li py 125 -0.436438 7 Li py + 56 0.416756 4 H pz 34 -0.405830 2 H px + 36 0.402581 2 H pz 54 -0.389635 4 H px + + Vector 151 Occ=0.000000D+00 E= 3.967589D+00 + MO Center= -2.0D-02, -1.0D+00, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.637005 1 Li s 56 0.605551 4 H pz + 34 0.599157 2 H px 36 -0.598539 2 H pz + 54 -0.584254 4 H px 94 0.585347 6 Li s + 59 -0.540760 4 H pz 32 -0.537752 2 H s + 37 -0.535064 2 H px 39 0.535300 2 H pz + + Vector 152 Occ=0.000000D+00 E= 4.326582D+00 + MO Center= -2.4D-02, 7.8D-01, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.312030 7 Li s 65 3.272214 5 Li s + 118 1.160614 7 Li s 60 -1.146393 5 Li s + 119 -0.915880 7 Li s 61 0.904568 5 Li s + 144 0.850631 7 Li dyy 141 0.844332 7 Li dxx + 146 0.846077 7 Li dzz 83 -0.836925 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.335871D+00 + MO Center= 3.9D-02, 7.2D-01, 1.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.130690 5 Li s 123 3.090117 7 Li s + 60 -1.146971 5 Li s 118 -1.132463 7 Li s + 61 0.926696 5 Li s 119 0.915102 7 Li s + 86 -0.784196 5 Li dyy 144 -0.774443 7 Li dyy + 83 -0.734882 5 Li dxx 88 -0.737847 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.340254D+00 + MO Center= -5.8D-02, -1.4D+00, -6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.330565 1 Li s 94 -3.251429 6 Li s + 1 -1.153300 1 Li s 89 1.118373 6 Li s + 2 0.907572 1 Li s 90 -0.877895 6 Li s + 27 -0.843706 1 Li dyy 24 -0.823982 1 Li dxx + 29 -0.825338 1 Li dzz 115 0.809782 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.402181D+00 + MO Center= -1.3D-02, -1.3D+00, -1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.116337 6 Li s 6 3.070481 1 Li s + 89 -1.118609 6 Li s 1 -1.107058 1 Li s + 90 0.898193 6 Li s 2 0.891431 1 Li s + 112 -0.807353 6 Li dxx 117 -0.807479 6 Li dzz + 24 -0.790578 1 Li dxx 29 -0.790278 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.529560D+00 + MO Center= 5.9D-02, 2.0D+00, 6.9D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.214540 3 H s 149 -1.215511 8 H s + 148 -1.013343 8 H s 41 1.006738 3 H s + 102 -0.914389 6 Li s 47 0.898496 3 H px + 154 0.902368 8 H px 156 0.889015 8 H pz + 49 0.884525 3 H pz 14 0.877462 1 Li s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.786556D+00 + Vector 1 Occ=1.000000D+00 E=-1.786559D+00 MO Center= -1.7D+00, 7.8D-01, 1.7D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586936 7 Li s 119 0.435825 7 Li s + 118 0.586938 7 Li s 119 0.435828 7 Li s + 123 0.086691 7 Li s 144 -0.037186 7 Li dyy + 141 -0.036910 7 Li dxx 146 -0.037025 7 Li dzz + 127 0.026175 7 Li s 73 0.025444 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.786508D+00 + Vector 2 Occ=1.000000D+00 E=-1.786511D+00 MO Center= 1.7D+00, 8.0D-01, -1.7D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586934 5 Li s 61 0.435835 5 Li s + 60 0.586935 5 Li s 61 0.435837 5 Li s + 65 0.086673 5 Li s 86 -0.037219 5 Li dyy + 83 -0.036867 5 Li dxx 88 -0.036883 5 Li dzz + 131 0.026935 7 Li s 69 0.025858 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.763855D+00 - MO Center= -7.6D-01, -1.4D+00, -7.6D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-1.763854D+00 + MO Center= -7.6D-01, -1.4D+00, -7.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.532515 1 Li s 2 0.393624 1 Li s - 89 0.247551 6 Li s 90 0.183323 6 Li s + 1 0.532466 1 Li s 2 0.393588 1 Li s + 89 0.247655 6 Li s 90 0.183401 6 Li s + 6 0.091800 1 Li s 94 0.042950 6 Li s + 24 -0.039044 1 Li dxx 27 -0.038909 1 Li dyy + 29 -0.039047 1 Li dzz 14 -0.025051 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.763731D+00 + Vector 4 Occ=1.000000D+00 E=-1.763730D+00 MO Center= 7.1D-01, -1.4D+00, 6.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.532576 6 Li s 90 0.393340 6 Li s - 1 -0.247725 1 Li s 2 -0.182614 1 Li s + 89 0.532528 6 Li s 90 0.393305 6 Li s + 1 -0.247829 1 Li s 2 -0.182692 1 Li s + 94 0.091457 6 Li s 6 -0.042336 1 Li s + 112 -0.040855 6 Li dxx 117 -0.040759 6 Li dzz + 115 -0.038567 6 Li dyy 98 0.029332 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.097025D-01 + Vector 5 Occ=1.000000D+00 E=-4.097090D-01 MO Center= 5.7D-02, 1.9D+00, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242631 3 H s 148 0.241371 8 H s - 42 0.191819 3 H s 149 0.191004 8 H s - 40 0.173990 3 H s 147 0.173872 8 H s + 41 0.242632 3 H s 148 0.241373 8 H s + 42 0.191813 3 H s 149 0.190998 8 H s + 40 0.174001 3 H s 147 0.173883 8 H s + 65 0.083856 5 Li s 123 0.083841 7 Li s + 69 0.080087 5 Li s 127 0.080075 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.836542D-01 + Vector 6 Occ=1.000000D+00 E=-2.836481D-01 MO Center= -1.8D-02, -9.4D-01, -2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261075 2 H s 52 0.260876 4 H s - 6 0.177035 1 Li s 31 0.175149 2 H s - 51 0.175103 4 H s 94 0.175305 6 Li s + 32 0.261082 2 H s 52 0.260884 4 H s + 6 0.177034 1 Li s 31 0.175148 2 H s + 51 0.175102 4 H s 94 0.175303 6 Li s + 30 0.116223 2 H s 50 0.116197 4 H s + 65 0.114125 5 Li s 123 0.114019 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.521121D-01 + Vector 7 Occ=1.000000D+00 E=-2.521054D-01 MO Center= -1.7D-02, -9.3D-01, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314457 2 H s 52 -0.314354 4 H s - 31 0.196733 2 H s 51 -0.196777 4 H s - 65 -0.158233 5 Li s 123 0.158194 7 Li s + 32 0.314462 2 H s 52 -0.314358 4 H s + 31 0.196732 2 H s 51 -0.196775 4 H s + 65 -0.158238 5 Li s 123 0.158199 7 Li s + 30 0.127459 2 H s 50 -0.127490 4 H s + 61 0.061151 5 Li s 119 -0.061130 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.578593D-01 + Vector 8 Occ=0.000000D+00 E=-1.578613D-01 MO Center= -1.6D-01, 1.7D+00, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.499950 7 Li s 69 0.466498 5 Li s - 123 -0.325111 7 Li s 65 0.302652 5 Li s - 125 -0.182669 7 Li py 67 0.173404 5 Li py + 127 -0.499735 7 Li s 69 0.466308 5 Li s + 123 -0.325164 7 Li s 65 0.302700 5 Li s + 125 -0.182662 7 Li py 67 0.173397 5 Li py + 131 -0.122191 7 Li s 73 0.118708 5 Li s + 126 -0.115500 7 Li pz 124 0.109119 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.571543D-01 + Vector 9 Occ=0.000000D+00 E=-1.571557D-01 MO Center= 1.6D-01, 1.6D+00, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.450293 5 Li s 127 0.411998 7 Li s - 65 0.292608 5 Li s 123 0.268197 7 Li s + 69 0.450013 5 Li s 127 0.411733 7 Li s + 65 0.292683 5 Li s 123 0.268269 7 Li s + 67 0.138597 5 Li py 125 0.123418 7 Li py + 68 -0.121126 5 Li pz 66 0.119020 5 Li px + 126 0.113197 7 Li pz 124 -0.111790 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.445754D-01 - MO Center= 4.6D-02, -8.2D-01, 4.1D-02, r^2= 1.5D+01 + Vector 10 Occ=0.000000D+00 E=-1.445699D-01 + MO Center= 4.5D-02, -8.2D-01, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.376735 3 H s 150 -0.375352 8 H s - 98 -0.314249 6 Li s 10 0.301876 1 Li s - 6 0.261767 1 Li s 94 -0.262400 6 Li s - 102 -0.209505 6 Li s 14 0.192467 1 Li s + 43 0.376749 3 H s 150 -0.375347 8 H s + 98 -0.313817 6 Li s 10 0.301502 1 Li s + 6 0.261778 1 Li s 94 -0.262417 6 Li s + 102 -0.213442 6 Li s 14 0.196483 1 Li s + 26 0.096466 1 Li dxz 114 -0.096160 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.361507D-01 + Vector 11 Occ=0.000000D+00 E=-1.361475D-01 MO Center= -7.9D-02, -2.4D+00, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.459754 6 Li s 10 0.456321 1 Li s - 33 -0.446385 2 H s 53 -0.446123 4 H s - 102 0.253791 6 Li s 14 0.249592 1 Li s - 6 0.224237 1 Li s 94 0.216679 6 Li s - 73 -0.199192 5 Li s 131 -0.199127 7 Li s + 98 0.459197 6 Li s 10 0.455880 1 Li s + 33 -0.446394 2 H s 53 -0.446131 4 H s + 102 0.255072 6 Li s 14 0.250928 1 Li s + 6 0.224317 1 Li s 94 0.216777 6 Li s + 73 -0.200776 5 Li s 131 -0.200528 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.115140D-01 + Vector 12 Occ=0.000000D+00 E=-1.115066D-01 MO Center= 2.8D-02, 1.1D-01, 3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.124329 3 H s 150 -1.125351 8 H s - 98 0.990606 6 Li s 10 -0.975963 1 Li s - 14 -0.632245 1 Li s 102 0.603681 6 Li s - 70 -0.211644 5 Li px 130 -0.209123 7 Li pz - 128 -0.204381 7 Li px 72 -0.200452 5 Li pz + 43 1.124360 3 H s 150 -1.125419 8 H s + 98 0.990529 6 Li s 10 -0.976093 1 Li s + 14 -0.631592 1 Li s 102 0.603352 6 Li s + 70 -0.211858 5 Li px 130 -0.209338 7 Li pz + 128 -0.204535 7 Li px 72 -0.200599 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.033512D-01 - MO Center= -4.1D-02, -1.5D+00, -4.3D-02, r^2= 1.6D+01 + Vector 13 Occ=0.000000D+00 E=-1.033408D-01 + MO Center= -4.2D-02, -1.5D+00, -4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.350723 1 Li py 100 0.348841 6 Li py - 43 -0.248762 3 H s 69 0.238357 5 Li s - 127 0.235750 7 Li s 11 -0.222725 1 Li px - 99 0.221025 6 Li px 150 -0.211735 8 H s - 101 0.199709 6 Li pz 13 -0.198312 1 Li pz + 12 0.351006 1 Li py 100 0.349213 6 Li py + 43 -0.248556 3 H s 69 0.237453 5 Li s + 127 0.233720 7 Li s 11 -0.225778 1 Li px + 99 0.224149 6 Li px 150 -0.211360 8 H s + 101 0.196806 6 Li pz 13 -0.195281 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.033254D-01 - MO Center= -2.1D-03, 2.8D-01, -6.3D-03, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.033211D-01 + MO Center= -1.5D-03, 2.7D-01, -7.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.367842 7 Li px 70 0.346736 5 Li px - 72 0.344282 5 Li pz 130 -0.319867 7 Li pz - 13 0.165722 1 Li pz 101 -0.163821 6 Li pz + 128 -0.370427 7 Li px 70 0.349709 5 Li px + 72 0.341058 5 Li pz 130 -0.316261 7 Li pz + 13 0.169779 1 Li pz 101 -0.167923 6 Li pz + 11 -0.131272 1 Li px 99 0.130119 6 Li px + 17 0.095012 1 Li pz 124 -0.095378 7 Li px - Vector 15 Occ=0.000000D+00 E=-9.537848D-02 - MO Center= -1.5D-03, 1.7D+00, 7.7D-02, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.536517D-02 + MO Center= -1.6D-03, 1.7D+00, 7.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.761239 5 Li s 131 -0.750748 7 Li s - 14 0.746192 1 Li s 102 0.709157 6 Li s - 33 -0.617269 2 H s 53 -0.605733 4 H s - 129 -0.596230 7 Li py 71 -0.585510 5 Li py - 72 -0.270613 5 Li pz 128 -0.270036 7 Li px + 73 -0.771260 5 Li s 131 -0.760344 7 Li s + 14 0.755901 1 Li s 102 0.718799 6 Li s + 33 -0.619215 2 H s 53 -0.607636 4 H s + 129 -0.597783 7 Li py 71 -0.587035 5 Li py + 72 -0.271642 5 Li pz 128 -0.271050 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.397340D-02 - MO Center= 3.8D-02, -7.0D-01, -3.5D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-9.395863D-02 + MO Center= 3.8D-02, -6.9D-01, -3.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.676885 4 H s 33 0.666301 2 H s - 131 -0.607397 7 Li s 73 0.591776 5 Li s - 71 -0.461423 5 Li py 129 0.455286 7 Li py - 72 -0.364226 5 Li pz 128 0.351139 7 Li px - 70 0.347343 5 Li px 127 0.347219 7 Li s + 53 -0.679330 4 H s 33 0.668726 2 H s + 131 -0.623452 7 Li s 73 0.608035 5 Li s + 71 -0.462613 5 Li py 129 0.456461 7 Li py + 72 -0.365022 5 Li pz 128 0.351902 7 Li px + 70 0.348093 5 Li px 127 0.347892 7 Li s - Vector 17 Occ=0.000000D+00 E=-7.355076D-02 - MO Center= 6.0D-02, 8.8D-01, 6.7D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.348120D-02 + MO Center= 5.9D-02, 8.8D-01, 6.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.696800 5 Li s 131 3.696669 7 Li s - 14 -3.122834 1 Li s 102 -2.779498 6 Li s - 10 -1.077909 1 Li s 98 -1.077147 6 Li s - 75 -0.670805 5 Li py 133 -0.664079 7 Li py - 134 -0.563501 7 Li pz 71 -0.559816 5 Li py + 73 3.649508 5 Li s 131 3.650552 7 Li s + 14 -3.076934 1 Li s 102 -2.736067 6 Li s + 10 -1.081361 1 Li s 98 -1.081648 6 Li s + 75 -0.665935 5 Li py 133 -0.659460 7 Li py + 71 -0.559990 5 Li py 129 -0.557505 7 Li py - Vector 18 Occ=0.000000D+00 E=-7.095085D-02 - MO Center= -3.5D-02, -1.0D+00, -4.3D-02, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.091950D-02 + MO Center= -3.5D-02, -1.0D+00, -4.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.623683 1 Li pz 11 0.614261 1 Li px - 101 -0.610171 6 Li pz 99 0.601223 6 Li px - 33 0.520865 2 H s 53 -0.519949 4 H s - 72 0.487134 5 Li pz 128 -0.475635 7 Li px - 130 0.465395 7 Li pz 70 -0.458896 5 Li px + 13 -0.626972 1 Li pz 11 0.617529 1 Li px + 101 -0.613368 6 Li pz 99 0.604376 6 Li px + 33 0.528022 2 H s 53 -0.527085 4 H s + 72 0.487669 5 Li pz 73 0.481905 5 Li s + 128 -0.476177 7 Li px 130 0.465816 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.531791D-02 - MO Center= -4.9D-02, 2.0D-04, -4.7D-02, r^2= 3.9D+01 + Vector 19 Occ=0.000000D+00 E=-6.523121D-02 + MO Center= -5.0D-02, 1.4D-02, -4.8D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.954117 8 H s 43 1.877007 3 H s - 14 -1.237195 1 Li s 102 1.194035 6 Li s - 98 -1.048179 6 Li s 10 1.029858 1 Li s - 100 -0.633967 6 Li py 12 0.625232 1 Li py - 128 0.622690 7 Li px 72 0.610409 5 Li pz + 150 -1.971176 8 H s 43 1.894701 3 H s + 14 -1.425938 1 Li s 102 1.390357 6 Li s + 98 -1.057843 6 Li s 10 1.037246 1 Li s + 100 -0.641240 6 Li py 12 0.631909 1 Li py + 128 0.628333 7 Li px 72 0.615850 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.091597D-02 - MO Center= 3.7D-02, -1.1D+00, 3.1D-02, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.087944D-02 + MO Center= 3.6D-02, -1.1D+00, 2.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.070207 6 Li pz 101 1.048510 6 Li pz - 103 -1.052381 6 Li px 17 -1.037063 1 Li pz - 13 -1.029380 1 Li pz 99 -1.030398 6 Li px - 15 1.018272 1 Li px 11 1.012545 1 Li px - 128 -0.683293 7 Li px 70 0.676761 5 Li px + 101 1.052424 6 Li pz 105 1.055004 6 Li pz + 13 -1.032447 1 Li pz 99 -1.034269 6 Li px + 103 -1.037493 6 Li px 17 -1.021590 1 Li pz + 11 1.015859 1 Li px 15 1.003181 1 Li px + 128 -0.684980 7 Li px 70 0.678889 5 Li px - Vector 21 Occ=0.000000D+00 E=-5.939744D-02 - MO Center= -5.4D-02, -2.5D+00, -6.6D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-5.918957D-02 + MO Center= -5.8D-02, -2.4D+00, -6.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.257432 1 Li s 102 4.133553 6 Li s - 73 -3.905543 5 Li s 131 -3.906161 7 Li s - 33 -1.208165 2 H s 53 -1.206911 4 H s - 69 0.975177 5 Li s 127 0.975037 7 Li s - 43 -0.761269 3 H s 150 -0.755157 8 H s + 14 4.533595 1 Li s 102 4.408714 6 Li s + 73 -4.179876 5 Li s 131 -4.174086 7 Li s + 33 -1.244930 2 H s 53 -1.243189 4 H s + 69 1.005217 5 Li s 127 1.005311 7 Li s + 150 -0.785419 8 H s 43 -0.767926 3 H s - Vector 22 Occ=0.000000D+00 E=-5.781232D-02 - MO Center= 4.9D-03, -9.6D-01, 8.0D-04, r^2= 3.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.770974D-02 + MO Center= 3.2D-03, -9.7D-01, -8.4D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.138739 6 Li s 14 -3.516134 1 Li s - 43 -2.018028 3 H s 150 1.978332 8 H s - 12 1.088639 1 Li py 100 -1.037146 6 Li py - 103 -1.021001 6 Li px 105 -1.006956 6 Li pz - 15 -0.933086 1 Li px 17 -0.916900 1 Li pz + 102 4.032361 6 Li s 14 -3.341938 1 Li s + 43 -2.109455 3 H s 150 2.063785 8 H s + 12 1.099596 1 Li py 100 -1.046337 6 Li py + 103 -0.980764 6 Li px 105 -0.967195 6 Li pz + 15 -0.887350 1 Li px 17 -0.871777 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.665076D-02 - MO Center= -1.4D-03, 3.3D+00, 4.1D-02, r^2= 4.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.632863D-02 + MO Center= 8.8D-04, 3.3D+00, 4.7D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.530389 5 Li s 131 -1.503360 7 Li s - 133 -0.389964 7 Li py 75 0.385119 5 Li py - 129 -0.344345 7 Li py 71 0.342440 5 Li py - 65 -0.331248 5 Li s 123 0.330965 7 Li s - 127 0.312577 7 Li s 69 -0.309958 5 Li s + 73 2.006452 5 Li s 131 -1.971202 7 Li s + 129 -0.355096 7 Li py 71 0.352654 5 Li py + 65 -0.335615 5 Li s 123 0.335207 7 Li s + 127 0.331021 7 Li s 69 -0.328014 5 Li s + 133 -0.310054 7 Li py 53 0.303147 4 H s - Vector 24 Occ=0.000000D+00 E=-5.397824D-02 - MO Center= 6.7D-02, 5.1D-01, 6.6D-02, r^2= 3.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.387144D-02 + MO Center= 3.7D-02, 5.3D-01, 3.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.901723 6 Li s 150 4.186083 8 H s - 43 -4.133166 3 H s 14 -3.339601 1 Li s - 104 0.825423 6 Li py 10 0.777144 1 Li s - 73 -0.764587 5 Li s 131 -0.764344 7 Li s - 128 -0.586428 7 Li px 72 -0.578732 5 Li pz + 102 5.049769 6 Li s 150 4.152304 8 H s + 43 -4.085020 3 H s 14 -3.738553 1 Li s + 104 0.827162 6 Li py 10 0.802867 1 Li s + 73 -0.644394 5 Li s 131 -0.646319 7 Li s + 128 -0.580453 7 Li px 72 -0.572734 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.308754D-02 - MO Center= 6.6D-03, 1.1D+00, -7.1D-03, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.267956D-02 + MO Center= 2.9D-02, 1.1D+00, 1.1D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.859315 1 Li s 73 -6.974626 5 Li s - 131 -6.986142 7 Li s 102 6.933918 6 Li s - 10 1.803185 1 Li s 98 1.799110 6 Li s - 75 1.499553 5 Li py 133 1.483808 7 Li py - 134 1.404005 7 Li pz 74 1.375027 5 Li px + 14 7.625134 1 Li s 73 -6.804168 5 Li s + 102 6.835627 6 Li s 131 -6.823002 7 Li s + 10 1.864785 1 Li s 98 1.840517 6 Li s + 75 1.438974 5 Li py 133 1.424188 7 Li py + 134 1.371057 7 Li pz 74 1.341609 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.646210D-02 - MO Center= 3.8D-02, -1.8D+00, 2.8D-02, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.617095D-02 + MO Center= 2.6D-02, -2.0D+00, 1.5D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.993117 1 Li s 102 9.022030 6 Li s - 73 -8.801930 5 Li s 131 -8.786848 7 Li s - 104 2.564359 6 Li py 16 2.537873 1 Li py - 33 -2.502832 2 H s 53 -2.500996 4 H s - 98 1.966540 6 Li s 10 1.818065 1 Li s + 14 8.761149 1 Li s 102 8.687789 6 Li s + 73 -8.527486 5 Li s 131 -8.522834 7 Li s + 33 -2.541237 2 H s 53 -2.540647 4 H s + 16 2.469534 1 Li py 104 2.476458 6 Li py + 98 2.039146 6 Li s 10 1.877500 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.493494D-02 - MO Center= -6.5D-02, 2.4D-01, -6.2D-02, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.471396D-02 + MO Center= -6.8D-02, 2.3D-01, -6.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.778403 7 Li px 76 0.764605 5 Li pz - 74 0.667067 5 Li px 134 -0.652272 7 Li pz - 17 0.428108 1 Li pz 15 -0.406572 1 Li px - 105 -0.380131 6 Li pz 103 0.361914 6 Li px - 73 0.264977 5 Li s 131 -0.242846 7 Li s + 132 -0.759911 7 Li px 76 0.756078 5 Li pz + 74 0.653406 5 Li px 134 -0.650585 7 Li pz + 15 -0.427930 1 Li px 17 0.426975 1 Li pz + 103 0.383118 6 Li px 105 -0.380582 6 Li pz + 73 0.274283 5 Li s 131 -0.209839 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.491183D-02 - MO Center= -8.8D-02, -6.3D-01, -9.0D-02, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.432103D-02 + MO Center= -1.1D-01, -5.4D-01, -1.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.832282 1 Li s 131 -1.737351 7 Li s - 73 -1.718549 5 Li s 102 1.552861 6 Li s - 10 1.065443 1 Li s 98 1.034423 6 Li s - 15 0.998587 1 Li px 17 0.977701 1 Li pz - 103 -0.959191 6 Li px 33 -0.930274 2 H s + 14 1.279222 1 Li s 131 -1.137312 7 Li s + 73 -1.103388 5 Li s 10 1.029172 1 Li s + 98 1.005121 6 Li s 15 0.926653 1 Li px + 17 0.916255 1 Li pz 102 0.865898 6 Li s + 53 -0.858726 4 H s 33 -0.854250 2 H s - Vector 29 Occ=0.000000D+00 E=-4.285779D-02 - MO Center= -8.8D-02, -9.4D-01, -9.1D-02, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.239382D-02 + MO Center= -5.3D-02, -9.5D-01, -5.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.704010 6 Li s 14 2.464296 1 Li s - 150 1.183818 8 H s 43 -1.123125 3 H s - 74 0.833327 5 Li px 132 0.833086 7 Li px - 76 0.823784 5 Li pz 134 0.824492 7 Li pz - 98 -0.806103 6 Li s 10 0.757885 1 Li s + 102 -3.339133 6 Li s 14 3.139301 1 Li s + 150 1.162664 8 H s 43 -1.106369 3 H s + 74 0.849666 5 Li px 132 0.841341 7 Li px + 134 0.839750 7 Li pz 76 0.833120 5 Li pz + 98 -0.788937 6 Li s 10 0.773553 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.099763D-02 - MO Center= -3.4D-02, -1.2D+00, -4.1D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.080017D-02 + MO Center= -3.4D-02, -1.0D+00, -4.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.031677 5 Li s 131 -17.919250 7 Li s - 69 4.304279 5 Li s 127 -4.300796 7 Li s - 33 2.837257 2 H s 53 -2.828515 4 H s - 134 2.727802 7 Li pz 74 -2.692528 5 Li px - 76 2.620977 5 Li pz 132 -2.581037 7 Li px + 73 17.458701 5 Li s 131 -17.380873 7 Li s + 69 4.503440 5 Li s 127 -4.498491 7 Li s + 33 2.852507 2 H s 53 -2.844520 4 H s + 134 2.569595 7 Li pz 75 -2.552346 5 Li py + 74 -2.532515 5 Li px 133 2.510893 7 Li py - Vector 31 Occ=0.000000D+00 E=-3.948306D-02 - MO Center= -1.6D-01, 1.0D+00, 3.2D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.887447D-02 + MO Center= -4.5D-01, -9.4D-01, 5.0D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.960227 1 Li s 73 -13.272122 5 Li s - 131 -13.309809 7 Li s 102 12.880270 6 Li s - 133 3.162763 7 Li py 75 3.053896 5 Li py - 104 2.259464 6 Li py 16 2.228642 1 Li py - 74 1.524835 5 Li px 134 1.511032 7 Li pz + 73 3.061463 5 Li s 133 -1.541867 7 Li py + 76 1.263891 5 Li pz 74 -1.218615 5 Li px + 131 -1.190975 7 Li s 127 1.128664 7 Li s + 69 -1.107602 5 Li s 75 1.088968 5 Li py + 132 -1.050034 7 Li px 134 1.017169 7 Li pz - Vector 32 Occ=0.000000D+00 E=-3.936056D-02 - MO Center= 2.5D-01, -7.7D-01, -2.2D-01, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.881899D-02 + MO Center= 5.5D-01, 1.1D+00, -4.0D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -1.692681 5 Li py 69 1.574179 5 Li s - 127 -1.566000 7 Li s 133 1.476451 7 Li py - 132 0.964507 7 Li px 134 -0.936466 7 Li pz - 76 -0.888767 5 Li pz 131 0.878977 7 Li s - 74 0.817830 5 Li px 101 0.695740 6 Li pz + 14 13.754155 1 Li s 131 -13.203009 7 Li s + 73 -12.870908 5 Li s 102 12.582789 6 Li s + 75 3.162115 5 Li py 133 2.962327 7 Li py + 104 2.204395 6 Li py 16 2.185289 1 Li py + 134 1.590261 7 Li pz 132 -1.395093 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.781476D-02 - MO Center= 1.4D-02, -3.9D-01, 1.2D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.722498D-02 + MO Center= 3.9D-04, -4.0D-01, -6.1D-04, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.313667 6 Li s 14 52.375521 1 Li s - 15 7.723055 1 Li px 103 7.725220 6 Li px - 17 7.624341 1 Li pz 105 7.580274 6 Li pz - 104 -5.022981 6 Li py 16 4.372282 1 Li py - 132 2.674611 7 Li px 76 2.642291 5 Li pz + 102 -52.740276 6 Li s 14 51.980896 1 Li s + 15 7.609439 1 Li px 103 7.590387 6 Li px + 17 7.515664 1 Li pz 105 7.445114 6 Li pz + 104 -5.090000 6 Li py 16 4.488786 1 Li py + 132 2.700252 7 Li px 76 2.665837 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.485825D-02 - MO Center= 2.1D-03, -1.7D+00, -3.0D-03, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.440058D-02 + MO Center= -1.6D-02, -1.7D+00, -2.4D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.163111 5 Li s 131 -4.123389 7 Li s - 75 -2.773156 5 Li py 133 2.778528 7 Li py - 105 2.552407 6 Li pz 103 -2.500208 6 Li px - 17 2.403614 1 Li pz 15 -2.362707 1 Li px - 69 -2.021422 5 Li s 127 2.018739 7 Li s + 73 4.356941 5 Li s 131 -4.328997 7 Li s + 75 -2.804897 5 Li py 133 2.811339 7 Li py + 105 2.532109 6 Li pz 103 -2.482976 6 Li px + 17 2.468274 1 Li pz 15 -2.425830 1 Li px + 69 -1.983144 5 Li s 127 1.982071 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.381327D-02 - MO Center= -1.7D-02, -1.5D+00, -2.4D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.297463D-02 + MO Center= -8.4D-02, -4.4D-01, 5.3D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.427369 1 Li s 102 -15.912086 6 Li s - 15 4.742501 1 Li px 103 4.740240 6 Li px - 105 4.702955 6 Li pz 17 4.640476 1 Li pz - 16 -3.718668 1 Li py 104 3.558549 6 Li py - 132 -1.813414 7 Li px 76 -1.767434 5 Li pz + 15 4.877619 1 Li px 105 4.837624 6 Li pz + 17 -3.555381 1 Li pz 103 -3.372111 6 Li px + 132 -3.135412 7 Li px 134 -3.137092 7 Li pz + 74 2.735037 5 Li px 76 2.624519 5 Li pz + 14 2.589305 1 Li s 102 -2.527367 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.344564D-02 - MO Center= -4.9D-02, -4.3D-01, -5.3D-02, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.294607D-02 + MO Center= 5.5D-02, -1.5D+00, -9.3D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.295855 1 Li pz 15 4.216432 1 Li px - 105 4.176133 6 Li pz 103 -4.126684 6 Li px - 132 -2.976715 7 Li px 74 2.948027 5 Li px - 76 2.935113 5 Li pz 134 -2.887455 7 Li pz - 13 0.774585 1 Li pz 11 -0.762055 1 Li px + 14 18.138506 1 Li s 102 -17.826630 6 Li s + 103 5.563415 6 Li px 17 5.464380 1 Li pz + 15 4.373728 1 Li px 105 4.349724 6 Li pz + 16 -3.526215 1 Li py 104 3.305118 6 Li py + 74 -2.051815 5 Li px 76 -2.046432 5 Li pz - Vector 37 Occ=0.000000D+00 E=-2.252933D-02 - MO Center= 1.8D-02, 3.5D+00, 6.0D-02, r^2= 8.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.133891D-02 + MO Center= -1.0D-02, 3.6D+00, 6.2D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.776232 5 Li s 131 -23.815269 7 Li s - 134 4.425419 7 Li pz 75 -4.365531 5 Li py - 74 -4.322502 5 Li px 133 4.327489 7 Li py - 76 4.267496 5 Li pz 132 -4.227743 7 Li px - 33 -2.586485 2 H s 53 2.591700 4 H s + 131 -23.951034 7 Li s 73 23.768360 5 Li s + 134 4.433520 7 Li pz 75 -4.357144 5 Li py + 133 4.340227 7 Li py 74 -4.308617 5 Li px + 76 4.306143 5 Li pz 132 -4.290724 7 Li px + 53 2.564482 4 H s 105 2.559846 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.081958D-02 - MO Center= -8.1D-02, -1.4D+00, -1.0D-01, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.011865D-02 + MO Center= -6.2D-02, -1.5D+00, -1.0D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.062961 1 Li s 73 -20.160995 5 Li s - 131 -20.087303 7 Li s 102 19.251718 6 Li s - 16 4.711902 1 Li py 104 4.497592 6 Li py - 98 -3.593964 6 Li s 10 -3.505858 1 Li s - 134 3.253909 7 Li pz 74 3.203508 5 Li px + 14 21.441106 1 Li s 73 -20.762624 5 Li s + 131 -20.518082 7 Li s 102 19.887032 6 Li s + 16 4.783929 1 Li py 104 4.656074 6 Li py + 98 -3.422048 6 Li s 10 -3.288991 1 Li s + 134 3.243526 7 Li pz 74 3.223491 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.731486D-02 - MO Center= 6.0D-04, 8.6D-01, -2.1D-04, r^2= 7.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.672364D-02 + MO Center= 1.1D-02, 9.7D-01, 2.9D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.376255 1 Li s 73 -6.637887 5 Li s - 131 -6.659759 7 Li s 102 5.563172 6 Li s - 69 -4.564515 5 Li s 127 -4.554309 7 Li s - 10 2.138378 1 Li s 130 1.922217 7 Li pz - 70 1.887569 5 Li px 72 -1.829704 5 Li pz + 14 6.509821 1 Li s 131 -5.840862 7 Li s + 73 -5.792755 5 Li s 102 4.750612 6 Li s + 69 -4.642911 5 Li s 127 -4.630696 7 Li s + 10 2.353952 1 Li s 130 1.959589 7 Li pz + 70 1.925033 5 Li px 72 -1.865333 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.193216D-02 - MO Center= 2.4D-02, -3.5D-01, 2.1D-02, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.175340D-02 + MO Center= 1.7D-02, -3.4D-01, 1.4D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.615979 1 Li s 102 -38.814690 6 Li s - 10 11.091771 1 Li s 98 -10.839890 6 Li s - 15 5.372303 1 Li px 17 5.306477 1 Li pz - 103 5.290229 6 Li px 105 5.182391 6 Li pz - 104 -4.106345 6 Li py 11 3.911043 1 Li px + 14 39.024774 1 Li s 102 -38.479336 6 Li s + 10 11.046327 1 Li s 98 -10.840286 6 Li s + 15 5.253125 1 Li px 17 5.189262 1 Li pz + 103 5.195176 6 Li px 105 5.087928 6 Li pz + 104 -4.170646 6 Li py 11 3.898709 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.845681D-03 - MO Center= -6.6D-03, -5.4D-01, -1.1D-02, r^2= 4.4D+01 + Vector 41 Occ=0.000000D+00 E=-9.420356D-03 + MO Center= 7.0D-04, -5.6D-01, -5.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.511480 6 Li s 73 -13.467671 5 Li s - 131 -13.429719 7 Li s 14 12.598143 1 Li s - 69 -3.259635 5 Li s 127 -3.259285 7 Li s - 98 3.209666 6 Li s 75 2.622688 5 Li py - 133 2.595011 7 Li py 100 2.283976 6 Li py + 102 13.920352 6 Li s 73 -13.184797 5 Li s + 131 -13.138386 7 Li s 14 12.622313 1 Li s + 69 -3.179619 5 Li s 127 -3.179953 7 Li s + 98 3.154390 6 Li s 75 2.589347 5 Li py + 133 2.560827 7 Li py 100 2.249343 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.290078D-03 - MO Center= -4.3D-02, -6.1D-01, -4.3D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-9.270326D-04 + MO Center= -4.0D-02, -6.4D-01, -4.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.408675 1 Li s 33 3.157942 2 H s - 53 3.155429 4 H s 98 -2.911964 6 Li s - 73 -2.853029 5 Li s 131 -2.827985 7 Li s - 102 2.795535 6 Li s 10 -2.568808 1 Li s - 15 1.551814 1 Li px 17 1.529595 1 Li pz + 14 4.642475 1 Li s 33 3.229011 2 H s + 53 3.226412 4 H s 102 3.174862 6 Li s + 73 -3.145223 5 Li s 131 -3.118154 7 Li s + 98 -2.896062 6 Li s 10 -2.576475 1 Li s + 15 1.579982 1 Li px 17 1.557534 1 Li pz - Vector 43 Occ=0.000000D+00 E= 5.127984D-03 - MO Center= 3.5D-02, -4.0D-01, 3.3D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 5.289152D-03 + MO Center= 3.6D-02, -4.0D-01, 3.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.262636 5 Li s 131 -1.254441 7 Li s - 17 0.916056 1 Li pz 15 -0.897096 1 Li px - 101 0.793923 6 Li pz 99 -0.786877 6 Li px - 128 0.757841 7 Li px 72 -0.750714 5 Li pz - 105 -0.723518 6 Li pz 103 0.715253 6 Li px + 73 1.296467 5 Li s 131 -1.287248 7 Li s + 17 0.921236 1 Li pz 15 -0.902302 1 Li px + 101 0.795930 6 Li pz 99 -0.789211 6 Li px + 128 0.755319 7 Li px 72 -0.748138 5 Li pz + 105 -0.722243 6 Li pz 103 0.714358 6 Li px - Vector 44 Occ=0.000000D+00 E= 8.104571D-03 - MO Center= -9.4D-02, 2.9D-01, -9.6D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 8.248148D-03 + MO Center= -9.8D-02, 2.6D-01, -9.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.673497 5 Li s 131 -18.566703 7 Li s - 53 4.525558 4 H s 33 -4.444857 2 H s - 134 3.263921 7 Li pz 74 -3.224268 5 Li px - 76 3.169171 5 Li pz 132 -3.105452 7 Li px - 69 -2.455319 5 Li s 127 2.342656 7 Li s + 73 18.674549 5 Li s 131 -18.601379 7 Li s + 53 4.535297 4 H s 33 -4.500523 2 H s + 134 3.264203 7 Li pz 74 -3.217489 5 Li px + 76 3.159019 5 Li pz 132 -3.104656 7 Li px + 69 -2.379531 5 Li s 127 2.334425 7 Li s - Vector 45 Occ=0.000000D+00 E= 8.236963D-03 - MO Center= -7.4D-02, 4.0D-01, -6.9D-02, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 8.518234D-03 + MO Center= -7.2D-02, 4.3D-01, -7.0D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.600614 7 Li s 69 4.523300 5 Li s - 33 -3.131644 2 H s 53 -3.011756 4 H s - 131 -2.601060 7 Li s 71 -2.087570 5 Li py - 73 -2.091394 5 Li s 129 -2.062111 7 Li py - 102 1.803312 6 Li s 133 1.424324 7 Li py + 127 4.597907 7 Li s 69 4.556819 5 Li s + 33 -3.082140 2 H s 53 -3.029442 4 H s + 131 -2.585758 7 Li s 73 -2.355982 5 Li s + 71 -2.075710 5 Li py 129 -2.061746 7 Li py + 102 1.869134 6 Li s 133 1.447454 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.145850D-02 - MO Center= 2.7D-02, -8.2D-01, 2.2D-02, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.174833D-02 + MO Center= 3.2D-02, -8.3D-01, 2.7D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.294808 6 Li s 14 -5.904429 1 Li s - 98 3.449998 6 Li s 10 -3.210137 1 Li s - 99 -2.116051 6 Li px 101 -2.078112 6 Li pz - 11 -1.866157 1 Li px 13 -1.839493 1 Li pz - 100 1.368614 6 Li py 150 1.275775 8 H s + 102 8.013140 6 Li s 14 -5.545603 1 Li s + 98 3.472849 6 Li s 10 -3.202190 1 Li s + 99 -2.117813 6 Li px 101 -2.079942 6 Li pz + 11 -1.859623 1 Li px 13 -1.832849 1 Li pz + 100 1.373071 6 Li py 150 1.294048 8 H s - Vector 47 Occ=0.000000D+00 E= 1.309597D-02 - MO Center= 1.9D-02, 6.2D-01, 2.7D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.330230D-02 + MO Center= 1.8D-02, 6.2D-01, 2.7D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.553695 5 Li s 131 -10.492590 7 Li s - 75 -2.789312 5 Li py 133 2.775718 7 Li py - 33 -2.226507 2 H s 53 2.214172 4 H s - 72 1.903386 5 Li pz 130 1.908085 7 Li pz - 70 -1.885844 5 Li px 17 1.855326 1 Li pz + 73 10.303596 5 Li s 131 -10.244422 7 Li s + 75 -2.779425 5 Li py 133 2.766788 7 Li py + 33 -2.187293 2 H s 53 2.175201 4 H s + 72 1.901760 5 Li pz 130 1.905896 7 Li pz + 70 -1.883562 5 Li px 128 -1.859409 7 Li px - Vector 48 Occ=0.000000D+00 E= 1.438047D-02 - MO Center= -7.2D-03, 2.7D-01, 2.2D-03, r^2= 4.0D+01 + Vector 48 Occ=0.000000D+00 E= 1.459393D-02 + MO Center= -4.8D-03, 3.1D-01, 5.3D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.468321 1 Li s 73 -14.680338 5 Li s - 102 14.708376 6 Li s 131 -14.668519 7 Li s - 69 -7.025906 5 Li s 127 -7.026640 7 Li s - 43 3.843065 3 H s 150 3.323119 8 H s - 16 3.185437 1 Li py 104 3.113228 6 Li py + 14 16.487510 1 Li s 73 -14.720596 5 Li s + 102 14.741944 6 Li s 131 -14.701781 7 Li s + 69 -7.050600 5 Li s 127 -7.051680 7 Li s + 43 3.881813 3 H s 150 3.350806 8 H s + 16 3.183255 1 Li py 104 3.112286 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.312321D-02 - MO Center= -2.4D-02, -5.1D-01, -2.1D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.322635D-02 + MO Center= -2.5D-02, -5.0D-01, -2.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.496345 5 Li s 131 -19.556966 7 Li s - 69 -3.538605 5 Li s 127 3.537567 7 Li s - 33 3.489533 2 H s 53 -3.458880 4 H s - 134 2.995160 7 Li pz 74 -2.927071 5 Li px - 76 2.875442 5 Li pz 75 -2.840345 5 Li py + 73 19.740750 5 Li s 131 -19.803763 7 Li s + 69 -3.538174 5 Li s 127 3.537547 7 Li s + 33 3.461703 2 H s 53 -3.429237 4 H s + 134 3.035058 7 Li pz 74 -2.966045 5 Li px + 76 2.913387 5 Li pz 75 -2.877822 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.544785D-02 - MO Center= -4.6D-03, -4.3D-01, -2.0D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.553678D-02 + MO Center= -4.0D-03, -4.5D-01, -2.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.676519 6 Li s 73 -6.639091 5 Li s - 131 -6.524024 7 Li s 14 6.214606 1 Li s - 98 -5.559082 6 Li s 10 -5.477552 1 Li s - 33 4.666186 2 H s 53 4.672840 4 H s - 69 4.661874 5 Li s 127 4.639683 7 Li s + 73 -6.804626 5 Li s 102 6.833822 6 Li s + 131 -6.678663 7 Li s 14 6.381670 1 Li s + 98 -5.518974 6 Li s 10 -5.435773 1 Li s + 33 4.662760 2 H s 53 4.670305 4 H s + 69 4.587943 5 Li s 127 4.564619 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.350827D-02 - MO Center= -3.4D-02, -8.1D-01, -3.9D-02, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.359291D-02 + MO Center= -3.5D-02, -8.0D-01, -3.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.062132 1 Li s 102 -42.692207 6 Li s - 98 7.795550 6 Li s 10 -7.629752 1 Li s - 15 6.542132 1 Li px 17 6.446645 1 Li pz - 103 6.446554 6 Li px 105 6.332041 6 Li pz - 43 2.921759 3 H s 104 -2.931591 6 Li py + 14 43.070473 1 Li s 102 -42.685614 6 Li s + 98 7.759822 6 Li s 10 -7.600631 1 Li s + 15 6.544198 1 Li px 17 6.448765 1 Li pz + 103 6.448092 6 Li px 105 6.333544 6 Li pz + 43 2.953868 3 H s 104 -2.927393 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.890403D-02 - MO Center= 6.4D-02, -1.4D+00, 5.6D-02, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.896738D-02 + MO Center= 6.3D-02, -1.5D+00, 5.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.231232 6 Li s 73 -12.788754 5 Li s - 131 -12.766238 7 Li s 14 11.302750 1 Li s - 69 8.336126 5 Li s 127 8.322364 7 Li s - 98 -7.351470 6 Li s 10 -6.928528 1 Li s - 104 2.973940 6 Li py 150 -2.799649 8 H s + 102 15.387189 6 Li s 73 -12.929288 5 Li s + 131 -12.906184 7 Li s 14 11.431648 1 Li s + 69 8.330750 5 Li s 127 8.317096 7 Li s + 98 -7.361717 6 Li s 10 -6.939560 1 Li s + 104 3.000769 6 Li py 150 -2.780094 8 H s - Vector 53 Occ=0.000000D+00 E= 4.061918D-02 - MO Center= -9.6D-02, 1.0D+00, -8.4D-02, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.066111D-02 + MO Center= -9.5D-02, 1.0D+00, -8.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.858321 1 Li s 102 -22.107405 6 Li s - 43 -5.971006 3 H s 150 5.348118 8 H s - 10 -4.340347 1 Li s 15 3.261395 1 Li px - 17 3.228751 1 Li pz 103 3.015874 6 Li px - 105 2.957562 6 Li pz 98 2.818194 6 Li s + 14 24.153772 1 Li s 102 -22.443496 6 Li s + 43 -5.952004 3 H s 150 5.338975 8 H s + 10 -4.357818 1 Li s 15 3.305341 1 Li px + 17 3.272053 1 Li pz 103 3.063967 6 Li px + 105 3.004911 6 Li pz 98 2.862679 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.539021D-02 - MO Center= 5.6D-01, -3.6D-01, 5.5D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.547426D-02 + MO Center= 5.7D-01, -3.7D-01, 5.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.252843 6 Li pz 103 -2.207747 6 Li px - 101 -2.086807 6 Li pz 99 2.056350 6 Li px - 69 -1.777103 5 Li s 127 1.778460 7 Li s - 128 1.496952 7 Li px 73 1.488607 5 Li s - 131 -1.491521 7 Li s 72 -1.475147 5 Li pz + 105 2.273660 6 Li pz 103 -2.228599 6 Li px + 101 -2.093211 6 Li pz 99 2.062602 6 Li px + 69 -1.805473 5 Li s 127 1.806857 7 Li s + 73 1.557530 5 Li s 131 -1.560111 7 Li s + 128 1.498623 7 Li px 72 -1.476638 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.626999D-02 - MO Center= -6.1D-01, -1.0D+00, -6.0D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 4.633589D-02 + MO Center= -6.1D-01, -9.9D-01, -6.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.952197 5 Li s 127 -3.968640 7 Li s - 73 -3.018787 5 Li s 131 3.013928 7 Li s - 13 2.045817 1 Li pz 11 -2.006890 1 Li px - 17 -1.820928 1 Li pz 15 1.802759 1 Li px - 71 -1.755801 5 Li py 129 1.747635 7 Li py + 69 3.948507 5 Li s 127 -3.964907 7 Li s + 73 -3.107684 5 Li s 131 3.101841 7 Li s + 13 2.053238 1 Li pz 11 -2.014197 1 Li px + 17 -1.849853 1 Li pz 15 1.831320 1 Li px + 71 -1.752118 5 Li py 129 1.743966 7 Li py - Vector 56 Occ=0.000000D+00 E= 5.076609D-02 - MO Center= -3.4D-02, -9.4D-01, -4.4D-02, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.088936D-02 + MO Center= -3.3D-02, -9.4D-01, -4.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.584802 1 Li py 10 2.544042 1 Li s - 100 -2.522092 6 Li py 102 -2.459962 6 Li s - 98 -2.354632 6 Li s 14 2.161286 1 Li s - 16 -2.154905 1 Li py 104 2.009921 6 Li py - 103 1.382994 6 Li px 105 1.363358 6 Li pz + 12 2.586465 1 Li py 10 2.541611 1 Li s + 100 -2.523949 6 Li py 102 -2.515655 6 Li s + 98 -2.354254 6 Li s 14 2.228507 1 Li s + 16 -2.172679 1 Li py 104 2.029211 6 Li py + 103 1.404029 6 Li px 105 1.383673 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.195782D-02 - MO Center= -8.0D-03, -4.1D-02, -4.5D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.209024D-02 + MO Center= -7.9D-03, -3.4D-02, -4.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.007038 5 Li s 131 -10.026975 7 Li s - 127 3.816252 7 Li s 53 3.768976 4 H s - 69 -3.728735 5 Li s 33 -3.693170 2 H s - 134 1.959307 7 Li pz 74 -1.917850 5 Li px - 76 1.872864 5 Li pz 132 -1.866567 7 Li px + 73 10.109287 5 Li s 131 -10.130826 7 Li s + 127 3.823550 7 Li s 53 3.776277 4 H s + 69 -3.732393 5 Li s 33 -3.695624 2 H s + 134 1.978137 7 Li pz 74 -1.935972 5 Li px + 76 1.890540 5 Li pz 132 -1.884795 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.403621D-02 - MO Center= 2.9D-03, -8.5D-02, -5.7D-05, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.409106D-02 + MO Center= 2.8D-03, -8.5D-02, -3.2D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.683478 1 Li s 98 4.983943 6 Li s - 33 -4.065358 2 H s 53 -3.981659 4 H s - 69 -3.913896 5 Li s 127 -3.818668 7 Li s - 102 -2.381387 6 Li s 73 2.145272 5 Li s - 12 1.942018 1 Li py 100 1.936450 6 Li py + 10 5.698048 1 Li s 98 4.982819 6 Li s + 33 -4.065635 2 H s 53 -3.977641 4 H s + 69 -3.925449 5 Li s 127 -3.825679 7 Li s + 102 -2.413520 6 Li s 73 2.169182 5 Li s + 12 1.945974 1 Li py 100 1.939385 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.498004D-02 - MO Center= 5.2D-04, -6.1D-01, -4.5D-03, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.503083D-02 + MO Center= 9.2D-04, -6.1D-01, -4.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.280843 1 Li s 102 -16.996352 6 Li s - 98 -9.409395 6 Li s 10 9.090201 1 Li s - 99 3.251899 6 Li px 11 3.207939 1 Li px - 101 3.200649 6 Li pz 13 3.164579 1 Li pz - 15 2.258107 1 Li px 17 2.239355 1 Li pz + 14 17.291093 1 Li s 102 -17.003356 6 Li s + 98 -9.415483 6 Li s 10 9.086462 1 Li s + 99 3.256253 6 Li px 11 3.210136 1 Li px + 101 3.205081 6 Li pz 13 3.166795 1 Li pz + 15 2.254764 1 Li px 17 2.236338 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.042605D-02 + Vector 60 Occ=0.000000D+00 E= 8.048406D-02 MO Center= -1.9D-02, -4.8D-01, -2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.323081 1 Li s 102 6.945298 6 Li s - 73 -6.772414 5 Li s 131 -6.773311 7 Li s - 69 -6.283520 5 Li s 127 -6.273337 7 Li s - 33 5.390957 2 H s 53 5.394652 4 H s - 71 1.838305 5 Li py 129 1.818597 7 Li py + 14 7.330425 1 Li s 102 6.968678 6 Li s + 73 -6.787304 5 Li s 131 -6.786828 7 Li s + 69 -6.284948 5 Li s 127 -6.275120 7 Li s + 33 5.394264 2 H s 53 5.397514 4 H s + 71 1.840132 5 Li py 129 1.820543 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.339041D-01 - MO Center= -1.1D-02, -4.1D-01, -1.2D-02, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.339425D-01 + MO Center= -1.1D-02, -4.0D-01, -1.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.418177 5 Li s 131 -1.407284 7 Li s - 14 1.399829 1 Li s 102 1.287649 6 Li s - 33 1.061559 2 H s 94 -1.061157 6 Li s - 6 -1.055367 1 Li s 53 1.047969 4 H s - 85 -0.843128 5 Li dxz 143 -0.844998 7 Li dxz + 73 -1.436146 5 Li s 14 1.419431 1 Li s + 131 -1.424874 7 Li s 102 1.304336 6 Li s + 33 1.063198 2 H s 94 -1.061137 6 Li s + 6 -1.055352 1 Li s 53 1.049547 4 H s + 85 -0.843036 5 Li dxz 143 -0.844903 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.386931D-01 + Vector 62 Occ=0.000000D+00 E= 1.386898D-01 MO Center= 1.7D-02, 3.0D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 0.857353 7 Li dxy 87 -0.841570 5 Li dyz - 84 -0.770240 5 Li dxy 145 0.759286 7 Li dyz - 33 -0.268012 2 H s 53 0.267952 4 H s - 116 -0.256777 6 Li dyz 113 0.251648 6 Li dxy - 97 0.244202 6 Li pz 95 -0.241161 6 Li px + 142 0.857347 7 Li dxy 87 -0.841559 5 Li dyz + 84 -0.770245 5 Li dxy 145 0.759290 7 Li dyz + 33 -0.268000 2 H s 53 0.267913 4 H s + 116 -0.256760 6 Li dyz 113 0.251643 6 Li dxy + 97 0.244196 6 Li pz 95 -0.241166 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.507180D-01 + Vector 63 Occ=0.000000D+00 E= 1.507105D-01 MO Center= -4.9D-02, 1.9D-01, -4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.723422 2 H s 53 -3.714599 4 H s - 69 1.171071 5 Li s 127 -1.175308 7 Li s - 73 -1.157211 5 Li s 131 1.151020 7 Li s - 85 -0.688343 5 Li dxz 143 0.684353 7 Li dxz - 145 0.645465 7 Li dyz 84 -0.633968 5 Li dxy + 33 3.723736 2 H s 53 -3.714890 4 H s + 69 1.171387 5 Li s 127 -1.175643 7 Li s + 73 -1.160202 5 Li s 131 1.153666 7 Li s + 85 -0.688299 5 Li dxz 143 0.684311 7 Li dxz + 145 0.645496 7 Li dyz 84 -0.633973 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.575616D-01 + Vector 64 Occ=0.000000D+00 E= 1.575541D-01 MO Center= -2.5D-02, -3.3D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.242423 1 Li s 102 -2.159679 6 Li s - 150 -1.580253 8 H s 43 1.447699 3 H s - 149 -1.010804 8 H s 42 0.962620 3 H s - 27 -0.651403 1 Li dyy 115 0.618912 6 Li dyy - 84 0.555967 5 Li dxy 145 0.544125 7 Li dyz + 14 2.242896 1 Li s 102 -2.159096 6 Li s + 150 -1.580253 8 H s 43 1.447684 3 H s + 149 -1.010596 8 H s 42 0.962393 3 H s + 27 -0.651316 1 Li dyy 115 0.618832 6 Li dyy + 84 0.555991 5 Li dxy 145 0.544117 7 Li dyz - Vector 65 Occ=0.000000D+00 E= 1.598519D-01 + Vector 65 Occ=0.000000D+00 E= 1.598459D-01 MO Center= -2.2D-02, -2.0D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -0.516514 7 Li dxx 88 0.513479 5 Li dzz - 83 -0.487623 5 Li dxx 146 0.489541 7 Li dzz - 28 0.474748 1 Li dyz 25 -0.465435 1 Li dxy - 116 -0.466728 6 Li dyz 113 0.460189 6 Li dxy - 97 0.383500 6 Li pz 95 -0.377826 6 Li px + 141 -0.516495 7 Li dxx 88 0.513454 5 Li dzz + 83 -0.487627 5 Li dxx 146 0.489549 7 Li dzz + 28 0.474724 1 Li dyz 25 -0.465415 1 Li dxy + 116 -0.466726 6 Li dyz 113 0.460183 6 Li dxy + 97 0.383494 6 Li pz 95 -0.377825 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.750661D-01 + Vector 66 Occ=0.000000D+00 E= 1.750642D-01 MO Center= 2.4D-02, -9.7D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.183215 2 H s 53 -1.186818 4 H s - 86 -0.639923 5 Li dyy 144 0.634776 7 Li dyy - 145 0.590197 7 Li dyz 84 -0.570013 5 Li dxy - 87 0.490050 5 Li dyz 142 -0.492359 7 Li dxy - 73 0.480694 5 Li s 131 -0.479824 7 Li s + 33 1.182416 2 H s 53 -1.186027 4 H s + 86 -0.639941 5 Li dyy 144 0.634796 7 Li dyy + 145 0.590174 7 Li dyz 84 -0.569988 5 Li dxy + 87 0.490036 5 Li dyz 142 -0.492337 7 Li dxy + 73 0.483542 5 Li s 131 -0.482750 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.863197D-01 - MO Center= -1.5D-02, -3.3D-01, -1.8D-02, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 1.863124D-01 + MO Center= -1.5D-02, -3.3D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.453036 5 Li s 127 3.450259 7 Li s - 10 -2.166415 1 Li s 98 -2.083319 6 Li s - 43 -1.233984 3 H s 150 -0.965069 8 H s - 12 -0.940487 1 Li py 100 -0.935024 6 Li py - 114 0.845391 6 Li dxz 26 0.818363 1 Li dxz + 69 3.453782 5 Li s 127 3.450991 7 Li s + 10 -2.166439 1 Li s 98 -2.083457 6 Li s + 43 -1.234075 3 H s 150 -0.965172 8 H s + 12 -0.940974 1 Li py 100 -0.935563 6 Li py + 114 0.845276 6 Li dxz 26 0.818269 1 Li dxz - Vector 68 Occ=0.000000D+00 E= 2.119067D-01 + Vector 68 Occ=0.000000D+00 E= 2.119120D-01 MO Center= -3.5D-02, 3.5D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.767553 2 H s 53 -2.755296 4 H s - 73 -1.968820 5 Li s 131 1.939580 7 Li s - 127 1.763210 7 Li s 69 -1.704165 5 Li s - 143 -1.331836 7 Li dxz 85 1.318594 5 Li dxz - 130 -1.081748 7 Li pz 72 -1.072978 5 Li pz + 33 2.767816 2 H s 53 -2.755626 4 H s + 73 -1.963791 5 Li s 131 1.934302 7 Li s + 127 1.763177 7 Li s 69 -1.704167 5 Li s + 143 -1.331743 7 Li dxz 85 1.318505 5 Li dxz + 130 -1.081959 7 Li pz 72 -1.073219 5 Li pz - Vector 69 Occ=0.000000D+00 E= 2.167408D-01 + Vector 69 Occ=0.000000D+00 E= 2.167409D-01 MO Center= -2.5D-02, -5.4D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.117615 1 Li s 102 -3.090809 6 Li s - 98 1.524015 6 Li s 10 -1.504611 1 Li s - 7 -1.328538 1 Li px 9 -1.307916 1 Li pz - 95 -1.302402 6 Li px 97 -1.280080 6 Li pz - 142 0.940266 7 Li dxy 87 0.929634 5 Li dyz + 14 3.115045 1 Li s 102 -3.088690 6 Li s + 98 1.524812 6 Li s 10 -1.504017 1 Li s + 7 -1.327716 1 Li px 9 -1.307104 1 Li pz + 95 -1.301709 6 Li px 97 -1.279404 6 Li pz + 142 0.940254 7 Li dxy 87 0.929634 5 Li dyz - Vector 70 Occ=0.000000D+00 E= 2.182396D-01 + Vector 70 Occ=0.000000D+00 E= 2.182574D-01 MO Center= 4.5D-02, -9.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.702153 6 Li s 10 3.660940 1 Li s - 69 -3.324184 5 Li s 127 -3.296812 7 Li s - 32 -1.889458 2 H s 52 -1.890401 4 H s - 100 1.202577 6 Li py 71 1.146109 5 Li py - 129 1.135666 7 Li py 12 1.127659 1 Li py + 98 3.703524 6 Li s 10 3.662600 1 Li s + 69 -3.325995 5 Li s 127 -3.298671 7 Li s + 32 -1.888936 2 H s 52 -1.889909 4 H s + 100 1.203054 6 Li py 71 1.146577 5 Li py + 14 -1.138931 1 Li s 129 1.136129 7 Li py - Vector 71 Occ=0.000000D+00 E= 2.219873D-01 + Vector 71 Occ=0.000000D+00 E= 2.219882D-01 MO Center= -3.4D-02, -1.1D+00, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.869171 1 Li dxx 29 -0.865266 1 Li dzz - 112 0.864464 6 Li dxx 117 -0.859478 6 Li dzz - 28 0.371391 1 Li dyz 25 -0.357683 1 Li dxy - 113 0.320353 6 Li dxy 116 -0.316250 6 Li dyz - 88 -0.297307 5 Li dzz 146 -0.298539 7 Li dzz + 24 0.869088 1 Li dxx 29 -0.865171 1 Li dzz + 112 0.864425 6 Li dxx 117 -0.859419 6 Li dzz + 28 0.371421 1 Li dyz 25 -0.357712 1 Li dxy + 113 0.320396 6 Li dxy 116 -0.316301 6 Li dyz + 88 -0.297306 5 Li dzz 146 -0.298556 7 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.258654D-01 + Vector 72 Occ=0.000000D+00 E= 2.258681D-01 MO Center= 1.7D-02, -1.2D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.261240 2 H s 53 4.257564 4 H s - 32 2.569688 2 H s 52 2.569024 4 H s - 98 -2.316232 6 Li s 10 -2.041722 1 Li s - 14 1.909870 1 Li s 102 1.620649 6 Li s - 69 -1.602982 5 Li s 127 -1.606516 7 Li s + 33 4.261552 2 H s 53 4.257829 4 H s + 32 2.569151 2 H s 52 2.568509 4 H s + 98 -2.317070 6 Li s 10 -2.042785 1 Li s + 14 1.911747 1 Li s 102 1.623181 6 Li s + 69 -1.602405 5 Li s 127 -1.605922 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.366247D-01 - MO Center= -7.8D-02, -3.6D-01, -8.1D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.366191D-01 + MO Center= -7.8D-02, -3.6D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.455124 1 Li s 102 -1.887377 6 Li s - 98 -1.829116 6 Li s 14 1.361651 1 Li s - 149 1.224523 8 H s 42 -1.136137 3 H s - 11 0.938677 1 Li px 13 0.925854 1 Li pz - 43 -0.843559 3 H s 99 0.822235 6 Li px + 10 2.455050 1 Li s 102 -1.885310 6 Li s + 98 -1.828897 6 Li s 14 1.357979 1 Li s + 149 1.224343 8 H s 42 -1.136055 3 H s + 11 0.938847 1 Li px 13 0.926020 1 Li pz + 43 -0.843374 3 H s 99 0.822386 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.635568D-01 - MO Center= -4.6D-03, -2.4D-02, -7.1D-03, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.635524D-01 + MO Center= -4.6D-03, -2.5D-02, -7.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.455814 2 H s 53 2.442387 4 H s - 69 -1.423616 5 Li s 127 -1.428874 7 Li s - 42 1.175483 3 H s 85 1.001384 5 Li dxz - 143 0.995289 7 Li dxz 149 0.951079 8 H s - 26 0.566259 1 Li dxz 114 0.542560 6 Li dxz + 33 2.455870 2 H s 53 2.442435 4 H s + 69 -1.424809 5 Li s 127 -1.430060 7 Li s + 42 1.174697 3 H s 85 1.001119 5 Li dxz + 143 0.995015 7 Li dxz 149 0.950420 8 H s + 26 0.566327 1 Li dxz 114 0.542700 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.850155D-01 - MO Center= 1.8D-04, 1.2D-01, 3.0D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.850290D-01 + MO Center= 1.4D-05, 1.2D-01, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -3.373034 2 H s 52 -3.341265 4 H s - 14 3.299799 1 Li s 131 -3.268421 7 Li s - 73 -3.198409 5 Li s 102 2.706413 6 Li s - 123 2.061751 7 Li s 65 2.028586 5 Li s - 125 -1.978575 7 Li py 67 -1.960101 5 Li py + 32 -3.373849 2 H s 52 -3.341668 4 H s + 14 3.307732 1 Li s 131 -3.276744 7 Li s + 73 -3.205866 5 Li s 102 2.714060 6 Li s + 123 2.061225 7 Li s 65 2.027704 5 Li s + 125 -1.978581 7 Li py 67 -1.959761 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.879041D-01 - MO Center= 2.5D-02, -7.7D-01, -9.6D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.879017D-01 + MO Center= 2.5D-02, -7.7D-01, -9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.859809 5 Li s 131 3.774317 7 Li s - 69 3.668459 5 Li s 127 -3.632567 7 Li s - 52 -2.064474 4 H s 32 1.997596 2 H s - 65 1.776502 5 Li s 123 -1.730784 7 Li s - 67 -1.642981 5 Li py 125 1.591813 7 Li py + 73 -3.865162 5 Li s 131 3.778596 7 Li s + 69 3.668745 5 Li s 127 -3.632445 7 Li s + 52 -2.062208 4 H s 32 1.994534 2 H s + 65 1.774479 5 Li s 123 -1.728299 7 Li s + 67 -1.641778 5 Li py 125 1.590155 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.071276D-01 + Vector 77 Occ=0.000000D+00 E= 3.071326D-01 MO Center= -1.2D-02, 5.5D-02, 5.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.188657 7 Li s 73 -5.161892 5 Li s - 32 4.887683 2 H s 52 -4.880700 4 H s - 123 -2.785277 7 Li s 65 2.767619 5 Li s - 67 -2.249049 5 Li py 125 2.252121 7 Li py - 33 1.785181 2 H s 53 -1.774760 4 H s + 131 5.191129 7 Li s 73 -5.164442 5 Li s + 32 4.888755 2 H s 52 -4.881747 4 H s + 123 -2.785960 7 Li s 65 2.768289 5 Li s + 67 -2.249844 5 Li py 125 2.252917 7 Li py + 33 1.786867 2 H s 53 -1.776422 4 H s - Vector 78 Occ=0.000000D+00 E= 3.088894D-01 + Vector 78 Occ=0.000000D+00 E= 3.088794D-01 MO Center= -2.5D-02, -3.9D-01, -1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.694924 6 Li s 10 5.627697 1 Li s - 14 -2.258193 1 Li s 102 1.920886 6 Li s - 7 1.247445 1 Li px 9 1.245449 1 Li pz - 113 1.238064 6 Li dxy 94 -1.218372 6 Li s - 95 1.213482 6 Li px 6 1.197565 1 Li s + 98 -5.693723 6 Li s 10 5.626680 1 Li s + 14 -2.252615 1 Li s 102 1.916426 6 Li s + 7 1.245996 1 Li px 9 1.244082 1 Li pz + 113 1.237948 6 Li dxy 94 -1.216999 6 Li s + 95 1.212214 6 Li px 6 1.196272 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.163353D-01 + Vector 79 Occ=0.000000D+00 E= 3.163290D-01 MO Center= -4.3D-02, -6.9D-01, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.112971 1 Li dxy 28 -1.107919 1 Li dyz - 116 1.104091 6 Li dyz 113 -1.064619 6 Li dxy - 84 -0.823286 5 Li dxy 87 -0.804809 5 Li dyz - 142 0.805683 7 Li dxy 145 0.799395 7 Li dyz - 11 0.621307 1 Li px 13 -0.617238 1 Li pz + 25 1.112863 1 Li dxy 28 -1.107763 1 Li dyz + 116 1.104097 6 Li dyz 113 -1.064600 6 Li dxy + 84 -0.823200 5 Li dxy 87 -0.804763 5 Li dyz + 142 0.805669 7 Li dxy 145 0.799257 7 Li dyz + 11 0.621518 1 Li px 13 -0.617407 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.200460D-01 - MO Center= 2.0D-02, 1.1D+00, 7.4D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.200651D-01 + MO Center= 2.0D-02, 1.1D+00, 7.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.087053 5 Li s 131 3.020702 7 Li s - 102 -2.949843 6 Li s 14 -2.741559 1 Li s - 149 1.587476 8 H s 43 -1.578128 3 H s - 42 1.558320 3 H s 150 -1.466316 8 H s - 127 1.053359 7 Li s 69 1.042598 5 Li s + 73 3.092709 5 Li s 131 3.026360 7 Li s + 102 -2.953271 6 Li s 14 -2.748856 1 Li s + 149 1.587507 8 H s 43 -1.579144 3 H s + 42 1.558452 3 H s 150 -1.467191 8 H s + 127 1.054043 7 Li s 69 1.043277 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.354049D-01 - MO Center= -9.9D-03, -9.7D-01, -1.6D-02, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.354278D-01 + MO Center= -1.0D-02, -9.7D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.299896 1 Li s 102 -18.290472 6 Li s - 10 -3.538006 1 Li s 98 3.530358 6 Li s - 7 -2.904108 1 Li px 95 -2.901641 6 Li px - 9 -2.858116 1 Li pz 97 -2.852904 6 Li pz - 15 2.718259 1 Li px 26 -2.721205 1 Li dxz + 14 18.296524 1 Li s 102 -18.287133 6 Li s + 10 -3.538391 1 Li s 98 3.530642 6 Li s + 7 -2.902668 1 Li px 95 -2.900207 6 Li px + 9 -2.856685 1 Li pz 97 -2.851476 6 Li pz + 15 2.718121 1 Li px 26 -2.721314 1 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.455508D-01 + Vector 82 Occ=0.000000D+00 E= 3.455615D-01 MO Center= -1.2D-01, 1.3D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.700786 7 Li s 69 -3.555560 5 Li s - 14 3.372705 1 Li s 73 -2.796394 5 Li s - 123 -2.409952 7 Li s 43 2.376461 3 H s - 102 2.226367 6 Li s 65 -2.196273 5 Li s - 150 2.179921 8 H s 131 -2.146980 7 Li s + 127 -3.704314 7 Li s 69 -3.556460 5 Li s + 14 3.376384 1 Li s 73 -2.806601 5 Li s + 123 -2.411981 7 Li s 43 2.377606 3 H s + 102 2.231615 6 Li s 65 -2.194530 5 Li s + 150 2.180883 8 H s 131 -2.145662 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.458067D-01 - MO Center= 1.2D-01, 5.9D-01, -1.1D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.458147D-01 + MO Center= 1.2D-01, 5.9D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.348515 7 Li s 73 5.036861 5 Li s - 32 2.544108 2 H s 52 -2.477504 4 H s - 86 1.884637 5 Li dyy 65 -1.857670 5 Li s - 144 -1.727462 7 Li dyy 53 -1.698084 4 H s - 33 1.623803 2 H s 123 1.571471 7 Li s + 131 -5.354508 7 Li s 73 5.037015 5 Li s + 32 2.542500 2 H s 52 -2.474922 4 H s + 86 1.885853 5 Li dyy 65 -1.860881 5 Li s + 144 -1.725917 7 Li dyy 53 -1.698579 4 H s + 33 1.622856 2 H s 123 1.569737 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.669762D-01 - MO Center= 1.2D-02, -1.2D+00, 6.6D-03, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.669934D-01 + MO Center= 1.2D-02, -1.2D+00, 5.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.014577 6 Li s 14 11.893639 1 Li s - 15 1.408654 1 Li px 17 1.392288 1 Li pz - 103 1.392039 6 Li px 104 -1.381520 6 Li py - 105 1.361953 6 Li pz 16 1.270769 1 Li py - 94 1.143386 6 Li s 6 -1.064863 1 Li s + 102 -12.030544 6 Li s 14 11.913197 1 Li s + 15 1.410721 1 Li px 17 1.394344 1 Li pz + 103 1.393624 6 Li px 104 -1.383471 6 Li py + 105 1.363493 6 Li pz 16 1.273386 1 Li py + 94 1.146185 6 Li s 6 -1.069602 1 Li s - Vector 85 Occ=0.000000D+00 E= 3.688854D-01 - MO Center= -6.3D-02, -1.2D+00, -6.7D-02, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.689009D-01 + MO Center= -6.2D-02, -1.2D+00, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.967442 1 Li s 102 5.737944 6 Li s - 73 -5.536084 5 Li s 131 -5.534283 7 Li s - 10 -3.529242 1 Li s 98 -3.441025 6 Li s - 69 3.326663 5 Li s 127 3.325944 7 Li s - 6 -2.887395 1 Li s 94 -2.804162 6 Li s + 14 5.969349 1 Li s 102 5.748840 6 Li s + 73 -5.542255 5 Li s 131 -5.540453 7 Li s + 10 -3.529165 1 Li s 98 -3.441209 6 Li s + 69 3.325336 5 Li s 127 3.324608 7 Li s + 6 -2.887930 1 Li s 94 -2.805570 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.809259D-01 - MO Center= 7.9D-03, -1.6D-02, 2.4D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.809433D-01 + MO Center= 8.0D-03, -1.6D-02, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.259107 5 Li s 131 -5.248162 7 Li s - 123 1.127947 7 Li s 65 -1.118582 5 Li s - 75 -1.042389 5 Li py 133 1.033627 7 Li py - 127 1.020943 7 Li s 69 -1.003279 5 Li s - 32 0.978092 2 H s 52 -0.972871 4 H s + 73 5.266081 5 Li s 131 -5.255058 7 Li s + 123 1.128300 7 Li s 65 -1.118913 5 Li s + 75 -1.044392 5 Li py 133 1.035609 7 Li py + 127 1.021561 7 Li s 69 -1.003872 5 Li s + 32 0.976620 2 H s 52 -0.971383 4 H s - Vector 87 Occ=0.000000D+00 E= 3.848195D-01 - MO Center= -9.0D-02, 7.3D-01, 4.7D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.848228D-01 + MO Center= -8.9D-02, 7.3D-01, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.972119 7 Li px 126 -0.918144 7 Li pz - 68 0.909177 5 Li pz 66 0.884536 5 Li px - 120 0.669784 7 Li px 128 0.649540 7 Li px - 64 -0.633396 5 Li pz 122 0.618327 7 Li pz - 130 0.615475 7 Li pz 72 -0.606087 5 Li pz + 124 -0.971873 7 Li px 126 -0.917803 7 Li pz + 68 0.909390 5 Li pz 66 0.884662 5 Li px + 120 0.669682 7 Li px 128 0.649502 7 Li px + 64 -0.633521 5 Li pz 122 0.618153 7 Li pz + 130 0.615454 7 Li pz 72 -0.606420 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.854087D-01 - MO Center= 5.9D-02, -1.1D+00, -7.3D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.854193D-01 + MO Center= 5.8D-02, -1.1D+00, -7.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.953291 6 Li s 14 3.720615 1 Li s - 98 -2.581074 6 Li s 94 -2.372557 6 Li s - 6 2.176559 1 Li s 10 2.060933 1 Li s - 112 1.667019 6 Li dxx 117 1.662711 6 Li dzz - 24 -1.532917 1 Li dxx 29 -1.530843 1 Li dzz + 102 -3.959312 6 Li s 14 3.725928 1 Li s + 98 -2.580395 6 Li s 94 -2.371792 6 Li s + 6 2.175871 1 Li s 10 2.060744 1 Li s + 112 1.666408 6 Li dxx 117 1.662132 6 Li dzz + 24 -1.532381 1 Li dxx 29 -1.530296 1 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.894879D-01 - MO Center= -1.5D-03, -4.8D-02, -2.1D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 3.894965D-01 + MO Center= -1.4D-03, -4.8D-02, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.536219 5 Li s 127 3.524271 7 Li s - 10 -2.315297 1 Li s 14 -1.800944 1 Li s - 32 1.755586 2 H s 52 1.760892 4 H s - 65 1.719748 5 Li s 123 1.710122 7 Li s - 98 -1.683946 6 Li s 67 1.496322 5 Li py + 69 3.533943 5 Li s 127 3.521958 7 Li s + 10 -2.313648 1 Li s 14 -1.801514 1 Li s + 32 1.755365 2 H s 52 1.760688 4 H s + 65 1.719457 5 Li s 123 1.709804 7 Li s + 98 -1.682271 6 Li s 67 1.496744 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.066355D-01 + Vector 90 Occ=0.000000D+00 E= 4.066532D-01 MO Center= -2.5D-02, -8.6D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.174580 2 H s 52 -3.176080 4 H s - 131 -1.860813 7 Li s 9 -1.842055 1 Li pz - 73 1.848995 5 Li s 97 -1.846520 6 Li pz - 7 1.809490 1 Li px 95 1.811964 6 Li px - 53 1.046484 4 H s 33 -1.034547 2 H s + 32 3.175009 2 H s 52 -3.176514 4 H s + 131 -1.864198 7 Li s 73 1.852413 5 Li s + 9 -1.842017 1 Li pz 97 -1.846460 6 Li pz + 7 1.809442 1 Li px 95 1.811872 6 Li px + 53 1.046124 4 H s 33 -1.034185 2 H s - Vector 91 Occ=0.000000D+00 E= 4.205928D-01 + Vector 91 Occ=0.000000D+00 E= 4.206058D-01 MO Center= 5.5D-02, -9.9D-01, 5.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.234698 6 Li s 73 -1.933440 5 Li s - 131 -1.925725 7 Li s 14 1.629663 1 Li s - 69 1.341243 5 Li s 127 1.342068 7 Li s - 96 -1.072140 6 Li py 8 -0.871805 1 Li py - 10 -0.822088 1 Li s 98 -0.809875 6 Li s + 102 2.239678 6 Li s 73 -1.938227 5 Li s + 131 -1.930462 7 Li s 14 1.634394 1 Li s + 69 1.339399 5 Li s 127 1.340223 7 Li s + 96 -1.072275 6 Li py 8 -0.872176 1 Li py + 10 -0.820952 1 Li s 98 -0.808878 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.327076D-01 + Vector 92 Occ=0.000000D+00 E= 4.327187D-01 MO Center= -1.3D-01, -4.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.334908 1 Li s 102 -2.185355 6 Li s - 26 2.137773 1 Li dxz 114 -2.100348 6 Li dxz - 95 1.745349 6 Li px 7 1.731079 1 Li px - 8 -1.712835 1 Li py 97 1.719476 6 Li pz - 9 1.699219 1 Li pz 149 1.427994 8 H s + 14 2.334281 1 Li s 102 -2.184542 6 Li s + 26 2.137348 1 Li dxz 114 -2.099930 6 Li dxz + 95 1.745284 6 Li px 7 1.731063 1 Li px + 8 -1.712524 1 Li py 97 1.719412 6 Li pz + 9 1.699206 1 Li pz 149 1.427715 8 H s - Vector 93 Occ=0.000000D+00 E= 4.592785D-01 - MO Center= -2.5D-03, -7.4D-01, 7.7D-03, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.592928D-01 + MO Center= -2.4D-03, -7.3D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.602937 2 H s 53 4.577168 4 H s - 32 -3.294851 2 H s 52 -3.245869 4 H s - 127 -2.153470 7 Li s 69 -2.137123 5 Li s - 14 1.861218 1 Li s 102 1.684266 6 Li s - 73 -1.611437 5 Li s 131 -1.590887 7 Li s + 33 4.601972 2 H s 53 4.576197 4 H s + 32 -3.290197 2 H s 52 -3.241204 4 H s + 127 -2.152922 7 Li s 69 -2.136568 5 Li s + 14 1.861326 1 Li s 102 1.685747 6 Li s + 73 -1.612361 5 Li s 131 -1.591581 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.618108D-01 + Vector 94 Occ=0.000000D+00 E= 4.618230D-01 MO Center= 1.6D-02, -1.1D+00, 1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.794371 6 Li pz 9 -1.769267 1 Li pz - 95 -1.759583 6 Li px 7 1.741127 1 Li px - 116 0.998171 6 Li dyz 113 -0.976025 6 Li dxy - 124 -0.900713 7 Li px 28 -0.886254 1 Li dyz - 25 0.880040 1 Li dxy 68 0.880444 5 Li pz + 97 1.794045 6 Li pz 9 -1.769061 1 Li pz + 95 -1.759160 6 Li px 7 1.740831 1 Li px + 116 0.997811 6 Li dyz 113 -0.975649 6 Li dxy + 124 -0.900466 7 Li px 28 -0.886145 1 Li dyz + 25 0.879911 1 Li dxy 68 0.880184 5 Li pz - Vector 95 Occ=0.000000D+00 E= 4.659644D-01 - MO Center= 2.2D-02, 4.8D-01, 3.0D-03, r^2= 7.5D+00 + Vector 95 Occ=0.000000D+00 E= 4.659330D-01 + MO Center= 2.2D-02, 4.8D-01, 3.4D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.028220 4 H s 32 2.945551 2 H s - 65 1.524918 5 Li s 123 1.503587 7 Li s - 86 -1.373695 5 Li dyy 144 -1.340088 7 Li dyy - 67 0.998966 5 Li py 125 0.959705 7 Li py - 88 -0.926341 5 Li dzz 141 -0.906884 7 Li dxx + 52 3.031866 4 H s 32 2.952593 2 H s + 65 1.521852 5 Li s 123 1.501782 7 Li s + 86 -1.371717 5 Li dyy 144 -1.339618 7 Li dyy + 67 0.996914 5 Li py 125 0.959252 7 Li py + 88 -0.924551 5 Li dzz 141 -0.906107 7 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.672318D-01 - MO Center= -6.8D-02, -1.0D+00, -6.6D-02, r^2= 9.9D+00 + Vector 96 Occ=0.000000D+00 E= 4.672544D-01 + MO Center= -6.7D-02, -1.0D+00, -6.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.588476 2 H s 52 -3.550663 4 H s - 53 2.951054 4 H s 33 -2.918189 2 H s - 131 -1.730302 7 Li s 73 1.718653 5 Li s - 125 1.671755 7 Li py 67 -1.652456 5 Li py - 144 -1.576913 7 Li dyy 69 -1.556931 5 Li s + 32 3.587748 2 H s 52 -3.552641 4 H s + 53 2.951358 4 H s 33 -2.917965 2 H s + 131 -1.734734 7 Li s 73 1.723381 5 Li s + 125 1.671540 7 Li py 67 -1.653199 5 Li py + 144 -1.576443 7 Li dyy 69 -1.557269 5 Li s - Vector 97 Occ=0.000000D+00 E= 4.918817D-01 - MO Center= 7.3D-02, 2.0D+00, 8.2D-02, r^2= 5.9D+00 + Vector 97 Occ=0.000000D+00 E= 4.919154D-01 + MO Center= 7.2D-02, 2.0D+00, 8.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.500269 6 Li s 14 6.152960 1 Li s - 42 4.249643 3 H s 149 -4.223902 8 H s - 43 -4.097792 3 H s 150 3.962378 8 H s - 148 1.123786 8 H s 41 -1.107842 3 H s - 103 0.973947 6 Li px 105 0.956486 6 Li pz + 102 -6.502383 6 Li s 14 6.154665 1 Li s + 42 4.250004 3 H s 149 -4.224154 8 H s + 43 -4.097766 3 H s 150 3.962315 8 H s + 148 1.123903 8 H s 41 -1.108046 3 H s + 103 0.974362 6 Li px 105 0.956891 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.284247D-01 + Vector 98 Occ=0.000000D+00 E= 5.284326D-01 MO Center= -1.2D-02, -3.0D-01, -1.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.890166 1 Li s 102 -7.878638 6 Li s - 7 -3.521142 1 Li px 95 -3.521625 6 Li px - 9 -3.467914 1 Li pz 97 -3.455716 6 Li pz - 24 -2.947899 1 Li dxx 112 2.957075 6 Li dxx - 29 -2.914208 1 Li dzz 117 2.917744 6 Li dzz + 14 7.894111 1 Li s 102 -7.882550 6 Li s + 7 -3.521224 1 Li px 95 -3.521672 6 Li px + 9 -3.467976 1 Li pz 97 -3.455753 6 Li pz + 24 -2.948108 1 Li dxx 112 2.957238 6 Li dxx + 29 -2.914410 1 Li dzz 117 2.917904 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.645026D-01 + MO Center= -3.3D-03, 3.9D-01, -2.4D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.576392 5 Li s 131 -3.567038 7 Li s + 65 2.265034 5 Li s 123 -2.263165 7 Li s + 33 -1.865199 2 H s 53 1.860194 4 H s + 67 1.776541 5 Li py 125 -1.756055 7 Li py + 86 -1.690144 5 Li dyy 144 1.672374 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.700120D-01 + MO Center= -8.5D-03, -3.8D-01, -7.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.644980 6 Li s 6 3.598899 1 Li s + 102 2.057366 6 Li s 14 1.992653 1 Li s + 33 1.950134 2 H s 53 1.941508 4 H s + 73 -1.889242 5 Li s 131 -1.879700 7 Li s + 24 -1.713679 1 Li dxx 29 -1.714886 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.857658D-01 + MO Center= 1.6D-02, 5.0D-01, 1.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.894400 2 H s 52 -2.888491 4 H s + 65 1.635055 5 Li s 123 -1.639302 7 Li s + 53 0.905678 4 H s 33 -0.900010 2 H s + 131 -0.896335 7 Li s 73 0.889042 5 Li s + 88 -0.835220 5 Li dzz 141 0.827800 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.589601D-01 + MO Center= -1.8D-02, -3.0D-02, -9.4D-04, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.371967 7 Li s 65 2.320457 5 Li s + 52 1.342994 4 H s 32 -1.317601 2 H s + 141 1.236522 7 Li dxx 146 1.222556 7 Li dzz + 88 -1.204286 5 Li dzz 83 -1.167179 5 Li dxx + 131 -1.053254 7 Li s 73 0.999253 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.651558D-01 + MO Center= 2.9D-04, 7.1D-01, -1.7D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.820039 6 Li s 73 -2.524576 5 Li s + 131 -2.494127 7 Li s 126 -2.238843 7 Li pz + 66 -2.215289 5 Li px 14 2.173576 1 Li s + 65 -2.152703 5 Li s 68 2.158067 5 Li pz + 123 -2.107171 7 Li s 124 2.103247 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.720432D-01 + MO Center= -2.4D-02, -1.1D+00, -9.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.876784 1 Li dxx 29 -0.865355 1 Li dzz + 112 0.865880 6 Li dxx 117 -0.851624 6 Li dzz + 9 -0.844996 1 Li pz 7 0.834868 1 Li px + 95 -0.833100 6 Li px 97 0.827642 6 Li pz + 37 -0.654645 2 H px 57 0.637611 4 H px + + Vector 105 Occ=0.000000D+00 E= 7.769435D-01 + MO Center= 2.0D-02, -5.9D-01, 1.2D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.659769 1 Li s 94 2.227385 6 Li s + 102 -2.054022 6 Li s 98 -1.407447 6 Li s + 7 -1.365338 1 Li px 9 -1.341286 1 Li pz + 6 -1.249589 1 Li s 150 1.137900 8 H s + 115 -1.066263 6 Li dyy 10 0.913437 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.057965D-01 + MO Center= 3.3D-02, 1.3D+00, 3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.410580 6 Li s 6 1.400705 1 Li s + 14 1.239993 1 Li s 27 -1.017449 1 Li dyy + 8 -0.963365 1 Li py 73 -0.961192 5 Li s + 115 -0.962573 6 Li dyy 32 -0.950400 2 H s + 52 -0.951917 4 H s 131 -0.954251 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.665385D-01 + MO Center= -8.5D-03, 1.6D+00, 4.4D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.060764 2 H s 52 -1.057005 4 H s + 49 0.858455 3 H pz 47 -0.844562 3 H px + 156 -0.785287 8 H pz 154 0.772379 8 H px + 123 -0.681515 7 Li s 65 0.669990 5 Li s + 126 0.556029 7 Li pz 66 -0.549735 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.705719D-01 + MO Center= 5.5D-02, -6.1D-02, 7.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.028208 2 H s 52 -3.022812 4 H s + 123 -1.774657 7 Li s 65 1.755646 5 Li s + 67 -1.137573 5 Li py 125 1.140705 7 Li py + 124 -0.899731 7 Li px 68 0.892816 5 Li pz + 131 0.889867 7 Li s 73 -0.876325 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.781178D-01 + MO Center= 3.2D-03, -3.6D-01, -2.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.817356 5 Li s 123 1.791436 7 Li s + 102 0.995153 6 Li s 73 -0.953923 5 Li s + 131 -0.939188 7 Li s 14 0.882953 1 Li s + 67 -0.869337 5 Li py 125 -0.844673 7 Li py + 96 -0.614245 6 Li py 145 0.591274 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 9.053625D-01 + MO Center= 3.3D-02, 1.0D+00, 3.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.576131 6 Li s 14 5.323821 1 Li s + 95 -1.800469 6 Li px 7 -1.772169 1 Li px + 97 -1.767210 6 Li pz 9 -1.747612 1 Li pz + 26 -1.110490 1 Li dxz 42 1.109385 3 H s + 114 1.042526 6 Li dxz 48 -1.033157 3 H py + + Vector 111 Occ=0.000000D+00 E= 9.435993D-01 + MO Center= 1.5D-02, -1.9D-01, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.310676 2 H s 52 3.308725 4 H s + 65 -1.342277 5 Li s 123 -1.334722 7 Li s + 149 1.175927 8 H s 42 1.139809 3 H s + 14 -0.816858 1 Li s 69 0.768605 5 Li s + 127 0.768899 7 Li s 94 -0.754290 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.110160D+00 + MO Center= -1.5D-02, 3.8D-01, 4.5D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.885651 5 Li dxy 136 -0.880519 7 Li dxy + 139 -0.877675 7 Li dyz 81 0.859947 5 Li dyz + 84 -0.607597 5 Li dxy 142 0.600965 7 Li dxy + 145 0.599390 7 Li dyz 87 -0.588674 5 Li dyz + 97 0.379500 6 Li pz 9 -0.377176 1 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.118644D+00 + MO Center= -3.5D-03, 7.2D-01, -1.1D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.380816 3 H s 148 -1.366707 8 H s + 78 -0.857824 5 Li dxy 94 -0.842813 6 Li s + 139 -0.837780 7 Li dyz 136 -0.793583 7 Li dxy + 81 -0.778039 5 Li dyz 6 0.723170 1 Li s + 43 0.708980 3 H s 150 -0.685797 8 H s + + Vector 114 Occ=0.000000D+00 E= 1.120073D+00 + MO Center= -3.2D-02, 6.4D-01, -1.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.036706 2 H s 53 -1.028899 4 H s + 79 0.697305 5 Li dxz 137 -0.699523 7 Li dxz + 81 -0.632139 5 Li dyz 136 0.611746 7 Li dxy + 139 -0.605073 7 Li dyz 78 0.590266 5 Li dxy + 65 -0.543632 5 Li s 123 0.536513 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.122956D+00 + MO Center= 1.1D-02, 4.6D-01, 1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.657485 5 Li dzz 135 0.658868 7 Li dxx + 77 0.625693 5 Li dxx 140 -0.626716 7 Li dzz + 88 0.467615 5 Li dzz 141 -0.468926 7 Li dxx + 146 0.437528 7 Li dzz 83 -0.433056 5 Li dxx + 116 0.353544 6 Li dyz 113 -0.350923 6 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.126770D+00 + MO Center= 5.3D-03, -2.1D-01, -9.2D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.502580 1 Li s 98 -2.444615 6 Li s + 94 -1.194240 6 Li s 6 1.175792 1 Li s + 41 1.055343 3 H s 14 1.034396 1 Li s + 148 -1.037253 8 H s 102 -0.948830 6 Li s + 11 0.664315 1 Li px 13 0.654203 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.153239D+00 + MO Center= -1.2D-01, -5.2D-01, 6.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.914470 5 Li s 127 -1.887129 7 Li s + 123 -1.834973 7 Li s 65 1.803803 5 Li s + 69 1.649074 5 Li s 131 1.528052 7 Li s + 33 1.267735 2 H s 137 -0.838256 7 Li dxz + 53 -0.822484 4 H s 19 0.780540 1 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.153557D+00 + MO Center= 5.3D-02, 2.8D-01, -1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.792460 4 H s 131 -1.660695 7 Li s + 33 1.512808 2 H s 14 1.504644 1 Li s + 102 1.475682 6 Li s 73 -1.203261 5 Li s + 69 -1.157787 5 Li s 10 -0.962909 1 Li s + 79 -0.937243 5 Li dxz 98 -0.761152 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.163509D+00 + MO Center= -6.0D-03, -6.7D-01, -9.7D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.513303 5 Li s 127 2.513918 7 Li s + 98 -2.073017 6 Li s 10 -2.009468 1 Li s + 94 -1.117344 6 Li s 6 -1.073740 1 Li s + 73 -1.012906 5 Li s 131 -1.016594 7 Li s + 102 0.987821 6 Li s 14 0.966772 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.167210D+00 + MO Center= -2.1D-02, -9.3D-01, -3.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.646164 6 Li s 6 3.613425 1 Li s + 27 -1.526303 1 Li dyy 115 1.529850 6 Li dyy + 98 -1.335240 6 Li s 10 1.302297 1 Li s + 26 1.118712 1 Li dxz 114 -1.121527 6 Li dxz + 117 0.890776 6 Li dzz 20 -0.884900 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.171160D+00 + MO Center= 4.5D-03, -1.3D+00, -5.3D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.884949 1 Li dyz 110 0.880507 6 Li dyz + 19 0.872548 1 Li dxy 107 -0.872975 6 Li dxy + 28 0.797150 1 Li dyz 116 -0.800782 6 Li dyz + 25 -0.789347 1 Li dxy 113 0.793063 6 Li dxy + 7 -0.456282 1 Li px 9 0.456688 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.186320D+00 + MO Center= -1.5D-01, -6.3D-01, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.696082 2 H s 53 1.659910 4 H s + 123 -1.296587 7 Li s 65 -1.275864 5 Li s + 21 -0.766619 1 Li dyy 6 0.737904 1 Li s + 102 0.721831 6 Li s 98 -0.646814 6 Li s + 109 -0.641360 6 Li dyy 32 -0.578793 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.194890D+00 + MO Center= -2.5D-02, 2.4D-02, -4.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.387775 4 H s 33 1.348462 2 H s + 85 0.961656 5 Li dxz 79 -0.955195 5 Li dxz + 143 -0.959381 7 Li dxz 137 0.948815 7 Li dxz + 65 0.764718 5 Li s 123 -0.733433 7 Li s + 68 -0.488113 5 Li pz 88 -0.487195 5 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.196816D+00 + MO Center= 1.8D-02, -1.0D+00, 1.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.912199 1 Li s 94 -1.893424 6 Li s + 14 -1.249480 1 Li s 102 1.189010 6 Li s + 10 1.125394 1 Li s 98 -1.084275 6 Li s + 108 1.051959 6 Li dxz 20 -1.020118 1 Li dxz + 114 -0.973395 6 Li dxz 26 0.964416 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.234585D+00 + MO Center= -1.3D-01, -1.7D-01, -1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.374463 1 Li s 123 2.218274 7 Li s + 65 2.193267 5 Li s 94 1.994103 6 Li s + 102 1.287447 6 Li s 24 -1.084155 1 Li dxx + 29 -1.081860 1 Li dzz 27 -1.070462 1 Li dyy + 115 -1.051777 6 Li dyy 112 -1.036800 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.236591D+00 + MO Center= 2.0D-01, -7.6D-01, 1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.687428 1 Li s 102 -3.384601 6 Li s + 94 2.177051 6 Li s 6 -1.573333 1 Li s + 7 -0.953804 1 Li px 9 -0.941092 1 Li pz + 113 -0.918259 6 Li dxy 116 -0.898312 6 Li dyz + 25 -0.858901 1 Li dxy 109 -0.856172 6 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.262986D+00 + MO Center= 7.6D-02, -8.4D-01, 6.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.595774 6 Li dyz 107 0.580956 6 Li dxy + 106 -0.475180 6 Li dxx 111 0.473318 6 Li dzz + 23 0.469230 1 Li dzz 18 -0.464531 1 Li dxx + 19 -0.429954 1 Li dxy 22 0.428555 1 Li dyz + 81 -0.424226 5 Li dyz 136 0.422719 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.272602D+00 + MO Center= -1.2D-01, -4.3D-01, -1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.899463 5 Li s 123 -3.869637 7 Li s + 88 -1.476933 5 Li dzz 86 -1.467110 5 Li dyy + 141 1.472720 7 Li dxx 144 1.458320 7 Li dyy + 83 -1.450996 5 Li dxx 146 1.443394 7 Li dzz + 80 -0.915395 5 Li dyy 138 0.904210 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.282352D+00 + MO Center= -2.0D-02, -7.6D-01, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.257172 7 Li s 65 3.231622 5 Li s + 94 1.768697 6 Li s 6 1.720217 1 Li s + 10 -1.240008 1 Li s 98 -1.202270 6 Li s + 69 1.179674 5 Li s 127 1.181919 7 Li s + 20 0.979349 1 Li dxz 144 -0.965131 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.319661D+00 + MO Center= 1.2D-03, -6.0D-01, -6.9D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.626897 5 Li s 131 -0.615049 7 Li s + 80 -0.521261 5 Li dyy 138 0.523362 7 Li dyy + 106 -0.509471 6 Li dxx 111 0.511494 6 Li dzz + 18 0.492942 1 Li dxx 23 -0.493336 1 Li dzz + 38 -0.411261 2 H py 58 0.413270 4 H py + + Vector 131 Occ=0.000000D+00 E= 1.341075D+00 + MO Center= 1.2D-01, 1.4D+00, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.309005 3 H s 148 -4.147000 8 H s + 102 -2.644896 6 Li s 154 2.233647 8 H px + 156 2.200293 8 H pz 47 2.155899 3 H px + 49 2.122273 3 H pz 42 1.801884 3 H s + 149 -1.492375 8 H s 150 1.347059 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.350483D+00 + MO Center= -8.2D-02, 1.5D-01, -8.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.447588 1 Li s 148 -2.198625 8 H s + 41 1.868234 3 H s 94 -1.649159 6 Li s + 73 -1.457823 5 Li s 131 -1.452917 7 Li s + 69 1.336557 5 Li s 127 1.334898 7 Li s + 8 -1.276657 1 Li py 123 1.194304 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.475946D+00 + MO Center= -4.3D-02, -1.2D-01, -3.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.497891 5 Li s 123 12.541743 7 Li s + 6 10.421121 1 Li s 94 9.789920 6 Li s + 146 -4.243983 7 Li dzz 83 -4.222290 5 Li dxx + 141 -4.236216 7 Li dxx 86 -4.211249 5 Li dyy + 88 -4.227404 5 Li dzz 144 -4.223176 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.489540D+00 + MO Center= -6.3D-04, 8.7D-01, 1.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.524189 5 Li s 123 -16.510991 7 Li s + 86 -5.620824 5 Li dyy 144 5.609761 7 Li dyy + 83 -5.466339 5 Li dxx 88 -5.455882 5 Li dzz + 141 5.448382 7 Li dxx 146 5.471104 7 Li dzz + 61 -2.826396 5 Li s 119 2.824083 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.554323D+00 + MO Center= 4.4D-02, -6.2D-01, 3.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.506269 6 Li s 6 13.453430 1 Li s + 65 -10.821413 5 Li s 123 -10.786179 7 Li s + 115 -5.286406 6 Li dyy 112 -5.095060 6 Li dxx + 117 -5.090733 6 Li dzz 27 -4.906786 1 Li dyy + 24 -4.743785 1 Li dxx 29 -4.746735 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.571642D+00 + MO Center= -6.5D-02, -1.5D+00, -7.2D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.965470 1 Li s 94 -16.444972 6 Li s + 24 -6.335909 1 Li dxx 29 -6.317430 1 Li dzz + 112 6.110406 6 Li dxx 117 6.088854 6 Li dzz + 27 -5.821214 1 Li dyy 115 5.627102 6 Li dyy + 14 3.557705 1 Li s 102 -3.419156 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.325556D+00 + MO Center= 2.4D-02, 2.0D+00, 3.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.543763 3 H s 148 -3.353920 8 H s + 42 -2.190958 3 H s 149 1.980940 8 H s + 43 1.845611 3 H s 150 -1.608982 8 H s + 102 1.300653 6 Li s 40 -1.192079 3 H s + 147 1.058014 8 H s 14 -0.911904 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.332123D+00 + MO Center= 8.6D-02, 1.4D+00, 8.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.911907 5 Li s 127 1.909716 7 Li s + 148 -1.739991 8 H s 149 1.453848 8 H s + 65 1.442881 5 Li s 123 1.444406 7 Li s + 150 -1.439148 8 H s 14 -1.381555 1 Li s + 43 -1.311283 3 H s 73 1.270749 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.367567D+00 + MO Center= -1.5D-02, -9.8D-01, -2.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.907545 2 H s 52 -2.910160 4 H s + 31 -1.974697 2 H s 51 1.978739 4 H s + 33 -1.490557 2 H s 53 1.496388 4 H s + 30 1.162426 2 H s 50 -1.164845 4 H s + 73 0.970280 5 Li s 131 -0.965533 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.375959D+00 + MO Center= -1.2D-02, -3.2D-01, -4.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.340678 2 H s 52 2.324808 4 H s + 31 -1.778757 2 H s 51 -1.769067 4 H s + 33 -1.749117 2 H s 53 -1.742575 4 H s + 30 1.042972 2 H s 50 1.037500 4 H s + 98 0.903706 6 Li s 41 0.897933 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.139632D+00 + MO Center= 5.9D-02, 2.0D+00, 6.9D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.843968 5 Li s 123 0.843818 7 Li s + 148 0.712699 8 H s 41 0.702483 3 H s + 44 0.536923 3 H px 151 -0.534327 8 H px + 46 0.528970 3 H pz 153 -0.526007 8 H pz + 149 -0.486158 8 H s 42 -0.478897 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.723961D+00 + MO Center= 1.5D-02, 1.1D+00, 6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.852615 2 H s 52 -0.806881 4 H s + 46 0.528720 3 H pz 153 0.529340 8 H pz + 151 -0.525899 8 H px 44 -0.520501 3 H px + 125 0.363989 7 Li py 67 -0.362137 5 Li py + 49 -0.335696 3 H pz 154 0.333118 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.725329D+00 + MO Center= 7.2D-02, 9.9D-01, 3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.943657 7 Li s 65 0.937946 5 Li s + 14 -0.809683 1 Li s 73 0.758838 5 Li s + 131 0.753511 7 Li s 152 0.751474 8 H py + 94 0.722486 6 Li s 45 0.698030 3 H py + 102 -0.694414 6 Li s 42 0.666453 3 H s + + Vector 144 Occ=0.000000D+00 E= 3.768550D+00 + MO Center= 3.2D-03, 5.7D-01, 5.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.143886 1 Li s 94 -1.128384 6 Li s + 45 0.696256 3 H py 98 0.649566 6 Li s + 152 -0.617155 8 H py 10 -0.573464 1 Li s + 48 -0.541669 3 H py 155 0.481996 8 H py + 54 -0.434153 4 H px 34 -0.424691 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.779080D+00 + MO Center= 4.3D-02, 1.9D+00, 5.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.659252 3 H pz 44 0.649348 3 H px + 153 0.629346 8 H pz 151 -0.620031 8 H px + 49 0.524154 3 H pz 47 -0.516477 3 H px + 156 -0.504069 8 H pz 154 0.496509 8 H px + 88 -0.121022 5 Li dzz 141 0.121621 7 Li dxx + + Vector 146 Occ=0.000000D+00 E= 3.814738D+00 + MO Center= 2.0D-02, -1.1D-01, 1.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.099238 2 H s 52 -1.101007 4 H s + 65 0.700100 5 Li s 123 -0.695469 7 Li s + 35 -0.459515 2 H py 55 0.455632 4 H py + 56 0.452258 4 H pz 34 -0.442068 2 H px + 36 0.410395 2 H pz 54 -0.406202 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.848922D+00 + MO Center= 1.9D-02, -9.8D-01, -5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.675759 4 H px 36 0.642464 2 H pz + 56 -0.629697 4 H pz 34 0.620162 2 H px + 57 0.521105 4 H px 39 -0.495238 2 H pz + 59 0.485780 4 H pz 37 -0.478298 2 H px + 7 0.345961 1 Li px 97 0.334189 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.852605D+00 + MO Center= -3.0D-02, 3.7D-01, 4.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.692895 6 Li s 14 2.660469 1 Li s + 7 -0.881514 1 Li px 9 -0.883290 1 Li pz + 95 -0.866090 6 Li px 97 -0.835919 6 Li pz + 112 0.650251 6 Li dxx 45 0.643384 3 H py + 24 -0.630407 1 Li dxx 29 -0.633558 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.897268D+00 + MO Center= -9.9D-03, -1.0D+00, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.757570 4 H py 35 0.745493 2 H py + 58 0.652325 4 H py 38 -0.641964 2 H py + 67 0.456288 5 Li py 125 -0.447971 7 Li py + 56 0.391646 4 H pz 34 -0.386890 2 H px + 36 0.384559 2 H pz 54 -0.373380 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.915315D+00 + MO Center= 1.3D-02, -6.1D-02, 2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.336059 2 H s 52 1.333849 4 H s + 65 -0.854176 5 Li s 123 -0.858211 7 Li s + 35 -0.748223 2 H py 55 -0.740166 4 H py + 14 -0.646708 1 Li s 38 0.647641 2 H py + 58 0.640738 4 H py 149 0.565881 8 H s + + Vector 151 Occ=0.000000D+00 E= 3.949943D+00 + MO Center= -1.9D-02, -1.0D+00, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.645716 2 H s 52 -0.644657 4 H s + 56 0.617314 4 H pz 6 0.613997 1 Li s + 34 0.610300 2 H px 36 -0.611049 2 H pz + 54 -0.597020 4 H px 94 0.582337 6 Li s + 59 -0.549554 4 H pz 37 -0.543335 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.314639D+00 + MO Center= -2.3D-02, 7.8D-01, 2.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.218224 7 Li s 65 3.181356 5 Li s + 118 1.163487 7 Li s 60 -1.149953 5 Li s + 119 -0.930812 7 Li s 61 0.919928 5 Li s + 141 0.816482 7 Li dxx 144 0.820483 7 Li dyy + 146 0.817488 7 Li dzz 83 -0.809099 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.323653D+00 + MO Center= 5.2D-02, 7.0D-01, 1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.035060 5 Li s 123 2.998310 7 Li s + 60 -1.145352 5 Li s 118 -1.131779 7 Li s + 61 0.936535 5 Li s 119 0.925534 7 Li s + 86 -0.755091 5 Li dyy 144 -0.746423 7 Li dyy + 88 -0.710542 5 Li dzz 80 -0.703841 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.326418D+00 + MO Center= -6.5D-02, -1.4D+00, -7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.245021 1 Li s 94 -3.155795 6 Li s + 1 -1.156409 1 Li s 89 1.113844 6 Li s + 2 0.921992 1 Li s 90 -0.885275 6 Li s + 27 -0.816940 1 Li dyy 24 -0.797209 1 Li dxx + 29 -0.798628 1 Li dzz 115 0.771958 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.386457D+00 + MO Center= -2.1D-02, -1.3D+00, -2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.018016 6 Li s 6 3.001493 1 Li s + 1 -1.115577 1 Li s 89 -1.119154 6 Li s + 2 0.909888 1 Li s 90 0.911014 6 Li s + 112 -0.776707 6 Li dxx 117 -0.776795 6 Li dzz + 24 -0.766372 1 Li dxx 29 -0.766054 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.890878D+00 + MO Center= 5.9D-02, 2.0D+00, 6.9D-02, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.314443 3 H s 148 -1.320390 8 H s + 42 0.952209 3 H s 149 -0.954565 8 H s + 47 0.919118 3 H px 154 0.921440 8 H px + 49 0.904961 3 H pz 156 0.907663 8 H pz + 44 -0.782120 3 H px 151 -0.783288 8 H px alpha - beta orbital overlaps @@ -39632,37 +62159,37 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 16 15 19 17 18 22 - overlap 0.895 0.857 0.968 0.856 0.980 0.972 0.831 0.798 0.907 0.555 + overlap 0.895 0.855 0.966 0.856 0.980 0.973 0.828 0.797 0.908 0.563 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 23 27 28 24 20 25 26 30 29 - overlap 0.748 0.884 0.977 0.624 0.599 0.955 0.730 0.938 0.821 0.807 + overlap 0.750 0.884 0.978 0.614 0.604 0.956 0.736 0.924 0.857 0.804 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 36 35 34 37 39 38 40 - overlap 0.891 0.964 0.934 0.932 0.891 0.740 0.777 0.772 0.762 0.936 + beta 31 32 33 35 36 34 37 39 38 40 + overlap 0.930 0.963 0.941 0.950 0.895 0.865 0.879 0.715 0.707 0.931 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 49 50 - overlap 0.923 0.876 0.976 0.864 0.765 0.780 0.930 0.880 0.968 0.939 + overlap 0.924 0.875 0.976 0.864 0.777 0.792 0.930 0.877 0.967 0.939 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.880 0.759 0.926 0.909 0.726 0.939 0.952 0.959 0.947 0.931 + overlap 0.879 0.760 0.924 0.907 0.724 0.940 0.952 0.959 0.947 0.931 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 70 68 71 - overlap 0.979 0.829 0.959 0.979 0.815 0.959 0.951 0.781 0.797 0.987 + overlap 0.979 0.828 0.959 0.979 0.815 0.959 0.951 0.782 0.797 0.987 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 69 73 74 76 75 78 77 79 80 - overlap 0.849 0.891 0.982 0.948 0.991 0.949 0.990 0.944 0.949 0.981 + overlap 0.847 0.889 0.982 0.948 0.991 0.949 0.990 0.944 0.949 0.981 alpha 81 82 83 84 85 86 87 88 89 90 @@ -39672,22 +62199,22 @@ task dft frequencies numerical alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 92 93 95 96 94 98 99 100 - overlap 0.685 0.831 0.854 0.960 0.937 0.993 0.991 0.967 0.997 0.994 + overlap 0.680 0.826 0.854 0.960 0.937 0.993 0.991 0.968 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 103 102 105 104 106 107 108 109 110 - overlap 0.970 0.759 0.750 0.989 0.998 0.996 0.953 0.952 0.998 0.998 + beta 101 102 103 105 104 106 107 108 109 110 + overlap 0.970 0.717 0.725 0.989 0.998 0.996 0.951 0.950 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 116 114 113 115 117 118 119 121 - overlap 0.996 0.715 0.993 0.879 0.993 0.726 0.894 0.661 0.744 0.990 + overlap 0.996 0.714 0.993 0.879 0.993 0.726 0.893 0.661 0.745 0.990 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 122 123 124 125 126 128 127 129 131 - overlap 0.842 0.791 0.988 0.852 0.931 0.916 0.976 0.981 0.986 0.944 + overlap 0.842 0.791 0.988 0.852 0.932 0.917 0.976 0.981 0.986 0.944 alpha 131 132 133 134 135 136 137 138 139 140 @@ -39712,13 +62239,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.01885558 y = -0.40103556 z = -0.02017861 + x = -0.01885031 y = -0.40113773 z = -0.02017437 moments of inertia (a.u.) ------------------ - 376.181449454474 -1.020748662786 83.974568538792 - -1.020748662786 426.983562340615 -0.420800919537 - 83.974568538792 -0.420800919537 373.397241530421 + 376.218933573546 -1.021036977251 83.986587768238 + -1.021036977251 427.032397038473 -0.421213407455 + 83.986587768238 -0.421213407455 373.433677944992 Multipole analysis of the density --------------------------------- @@ -39727,20 +62254,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.014877 0.120268 0.064984 -0.170375 - 1 0 1 0 0.115892 1.247654 2.261027 -3.392789 - 1 0 0 1 0.018689 0.123510 0.074398 -0.179220 + 1 1 0 0 0.014869 0.120212 0.064976 -0.170319 + 1 0 1 0 0.115976 1.248535 2.261323 -3.393881 + 1 0 0 1 0.018684 0.123466 0.074392 -0.179175 - 2 2 0 0 -4.414965 -57.366375 -42.953246 95.904655 - 2 1 1 0 0.288228 -0.199858 -0.590038 1.078123 - 2 1 0 1 -8.644864 12.895666 18.794591 -40.335121 - 2 0 2 0 -5.129804 -51.763764 -44.457405 91.091365 - 2 0 1 1 0.239229 -0.128591 -0.519129 0.886948 - 2 0 0 2 -4.143662 -57.817490 -43.565040 97.238868 + 2 2 0 0 -4.414523 -57.372404 -42.956943 95.914824 + 2 1 1 0 0.288275 -0.199898 -0.590120 1.078293 + 2 1 0 1 -8.647214 12.896602 18.796582 -40.340398 + 2 0 2 0 -5.128820 -51.767870 -44.461443 91.100493 + 2 0 1 1 0.239296 -0.128656 -0.519246 0.887198 + 2 0 0 2 -4.143147 -57.823742 -43.568880 97.249475 Line search: - step= 1.00 grad=-3.6D-04 hess= 3.7D-05 energy= -29.689104 mode=restrict - new step= 4.00 predicted energy= -29.689631 + step= 1.00 grad=-3.6D-04 hess= 3.7D-05 energy= -29.689105 mode=restrict + new step= 4.00 predicted energy= -29.689627 -------- Step 9 @@ -39754,14 +62281,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.17086482 -1.38352049 -1.15972570 - 2 h 1.0000 -1.11859452 -1.03095386 1.09534728 - 3 h 1.0000 -0.24285984 2.08617747 -0.22749985 - 4 h 1.0000 1.08493985 -1.02142100 -1.14215506 - 5 li 3.0000 1.67100674 0.74603132 -1.71339492 - 6 li 3.0000 1.12019292 -1.45434204 1.09468155 - 7 li 3.0000 -1.69086770 0.72955182 1.70384131 - 8 h 1.0000 0.37179388 2.03866887 0.37786487 + 1 li 3.0000 -1.17095917 -1.38367308 -1.15982280 + 2 h 1.0000 -1.11860069 -1.03097634 1.09534258 + 3 h 1.0000 -0.24276916 2.08641930 -0.22740940 + 4 h 1.0000 1.08493689 -1.02144303 -1.14215888 + 5 li 3.0000 1.67118634 0.74595708 -1.71356910 + 6 li 3.0000 1.12028570 -1.45450366 1.09477243 + 7 li 3.0000 -1.69103680 0.72947705 1.70402727 + 8 h 1.0000 0.37170339 2.03893478 0.37777737 Atomic Mass ----------- @@ -39770,13 +62297,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.2325332241 + Effective nuclear repulsion energy (a.u.) 18.2313443790 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2198114845 -3.8066010226 -0.2272131946 + -0.2197777150 -3.8083517659 -0.2271921754 NWChem DFT Module @@ -39810,9 +62337,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -39836,7 +62363,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -39848,1033 +62375,1633 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 630.3 - Time prior to 1st pass: 630.3 + Time after variat. SCF: 44.5 + Time prior to 1st pass: 44.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000032870076 + Grid integrated density: 15.000032774477 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6894082373 -4.79D+01 1.04D-03 1.89D-04 634.6 - 1.83D-04 1.35D-04 - Grid integrated density: 15.000033039992 + d= 0,ls=0.0,diis 1 -29.6894043885 -4.79D+01 1.04D-03 1.90D-04 44.7 + 1.82D-04 1.36D-04 + Grid integrated density: 15.000032945673 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6895806191 -1.72D-04 5.18D-04 8.44D-05 638.9 - 4.07D-05 8.10D-06 - Grid integrated density: 15.000033277683 + d= 0,ls=0.0,diis 2 -29.6895780017 -1.74D-04 5.18D-04 8.44D-05 45.0 + 4.08D-05 8.15D-06 + Grid integrated density: 15.000033182998 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6895946842 -1.41D-05 4.58D-04 2.49D-05 643.2 - 2.98D-05 6.32D-06 - Grid integrated density: 15.000033151080 + d= 0,ls=0.0,diis 3 -29.6895919735 -1.40D-05 4.60D-04 2.49D-05 45.2 + 2.99D-05 6.34D-06 + Grid integrated density: 15.000033056457 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6896021316 -7.45D-06 2.50D-04 9.16D-06 647.4 - 1.48D-05 5.13D-06 - Grid integrated density: 15.000033183524 + d= 0,ls=0.0,diis 4 -29.6895993574 -7.38D-06 2.51D-04 9.25D-06 45.4 + 1.48D-05 5.18D-06 + Grid integrated density: 15.000033088879 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6896190074 -1.69D-05 6.26D-05 8.98D-07 651.5 - 5.30D-06 3.63D-07 - Grid integrated density: 15.000033203608 + d= 0,ls=0.0,diis 5 -29.6896164207 -1.71D-05 6.26D-05 9.01D-07 45.7 + 5.32D-06 3.63D-07 + Grid integrated density: 15.000033109018 Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6896202466 -1.24D-06 1.05D-05 3.45D-08 655.7 - 2.06D-06 2.59D-08 - Grid integrated density: 15.000033202057 + d= 0,ls=0.0,diis 6 -29.6896176596 -1.24D-06 1.06D-05 3.46D-08 45.9 + 2.05D-06 2.59D-08 + Grid integrated density: 15.000033107494 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6896202999 -5.34D-08 7.14D-06 2.56D-09 659.9 - 8.73D-07 1.33D-09 + d= 0,ls=0.0,diis 7 -29.6896177131 -5.34D-08 5.81D-06 2.57D-09 46.2 + 7.18D-07 1.34D-09 - Total DFT energy = -29.689620299924 - One electron energy = -75.094277996230 - Coulomb energy = 32.994715154480 - Exchange-Corr. energy = -5.822590682230 - Nuclear repulsion energy = 18.232533224056 + Total DFT energy = -29.689617713058 + One electron energy = -75.091885697443 + Coulomb energy = 32.993530169369 + Exchange-Corr. energy = -5.822606563961 + Nuclear repulsion energy = 18.231344378977 - Numeric. integr. density = 15.000033202057 + Numeric. integr. density = 15.000033107494 - Total iterative time = 29.6s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787297D+00 + Vector 1 Occ=1.000000D+00 E=-1.787298D+00 MO Center= -1.7D+00, 7.3D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587307 7 Li s 119 0.435217 7 Li s + 118 0.587306 7 Li s 119 0.435219 7 Li s + 123 0.095595 7 Li s 144 -0.039555 7 Li dyy + 141 -0.038403 7 Li dxx 146 -0.038344 7 Li dzz + 73 0.028307 5 Li s 131 -0.026693 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787190D+00 + Vector 2 Occ=1.000000D+00 E=-1.787191D+00 MO Center= 1.7D+00, 7.5D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587306 5 Li s 61 0.435207 5 Li s + 60 0.587306 5 Li s 61 0.435210 5 Li s + 65 0.095628 5 Li s 86 -0.039615 5 Li dyy + 88 -0.038473 5 Li dzz 83 -0.038273 5 Li dxx + 131 0.028720 7 Li s 73 -0.027136 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764467D+00 - MO Center= 8.2D-01, -1.4D+00, 8.0D-01, r^2= 1.3D+00 + Vector 3 Occ=1.000000D+00 E=-1.764463D+00 + MO Center= 7.5D-01, -1.4D+00, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.548715 6 Li s 90 0.402702 6 Li s - 1 0.211297 1 Li s 2 0.155398 1 Li s + 89 0.537839 6 Li s 90 0.394740 6 Li s + 1 0.237608 1 Li s 2 0.174690 1 Li s + 94 0.108692 6 Li s 6 0.048046 1 Li s + 115 -0.042990 6 Li dyy 112 -0.042675 6 Li dxx + 117 -0.042639 6 Li dzz 102 -0.029121 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764334D+00 - MO Center= -8.8D-01, -1.4D+00, -8.7D-01, r^2= 1.3D+00 + Vector 4 Occ=1.000000D+00 E=-1.764342D+00 + MO Center= -8.0D-01, -1.4D+00, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.548789 1 Li s 2 0.402428 1 Li s - 89 -0.211446 6 Li s 90 -0.154755 6 Li s + 1 0.537920 1 Li s 2 0.394437 1 Li s + 89 -0.237753 6 Li s 90 -0.174064 6 Li s + 6 0.108118 1 Li s 94 -0.047592 6 Li s + 24 -0.044551 1 Li dxx 29 -0.044467 1 Li dzz + 27 -0.042613 1 Li dyy 10 0.026211 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.176601D-01 + Vector 5 Occ=1.000000D+00 E=-4.176693D-01 MO Center= 6.2D-02, 2.0D+00, 7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237469 3 H s 148 0.236687 8 H s - 149 0.181676 8 H s 42 0.179798 3 H s - 40 0.173659 3 H s 147 0.173641 8 H s + 41 0.237453 3 H s 148 0.236665 8 H s + 149 0.181681 8 H s 42 0.179822 3 H s + 40 0.173689 3 H s 147 0.173667 8 H s + 65 0.054266 5 Li s 123 0.054312 7 Li s + 14 -0.050278 1 Li s 69 0.046572 5 Li s - Vector 6 Occ=1.000000D+00 E=-2.869363D-01 - MO Center= -1.8D-02, -8.7D-01, -2.1D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.869325D-01 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.218247 1 Li s 32 0.217444 2 H s - 52 0.217124 4 H s 94 0.213585 6 Li s - 31 0.168472 2 H s 51 0.168243 4 H s + 6 0.218250 1 Li s 32 0.217453 2 H s + 52 0.217135 4 H s 94 0.213576 6 Li s + 31 0.168474 2 H s 51 0.168246 4 H s + 65 0.126127 5 Li s 123 0.126002 7 Li s + 30 0.110980 2 H s 50 0.110861 4 H s - Vector 7 Occ=1.000000D+00 E=-2.552046D-01 + Vector 7 Occ=1.000000D+00 E=-2.551994D-01 MO Center= -1.6D-02, -9.1D-01, -2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.255872 2 H s 52 -0.255993 4 H s - 31 0.189896 2 H s 51 -0.190060 4 H s - 65 -0.164450 5 Li s 123 0.164221 7 Li s + 32 0.255883 2 H s 52 -0.256003 4 H s + 31 0.189899 2 H s 51 -0.190062 4 H s + 65 -0.164435 5 Li s 123 0.164208 7 Li s + 30 0.122635 2 H s 50 -0.122764 4 H s + 97 0.068639 6 Li pz 9 0.068034 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.654010D-01 - MO Center= -4.6D-02, 3.3D-01, -4.3D-02, r^2= 1.0D+01 + Vector 8 Occ=1.000000D+00 E=-1.653882D-01 + MO Center= -4.7D-02, 3.3D-01, -4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.556311 1 Li s 102 -0.549502 6 Li s - 98 -0.470795 6 Li s 10 0.466086 1 Li s - 150 -0.390077 8 H s 43 0.376087 3 H s - 6 0.204104 1 Li s 149 -0.202423 8 H s - 94 -0.201401 6 Li s 42 0.198702 3 H s + 14 0.556429 1 Li s 102 -0.549621 6 Li s + 98 -0.470771 6 Li s 10 0.466269 1 Li s + 150 -0.389943 8 H s 43 0.375944 3 H s + 6 0.204183 1 Li s 94 -0.201473 6 Li s + 149 -0.202334 8 H s 42 0.198582 3 H s - Vector 9 Occ=0.000000D+00 E=-1.462145D-01 + Vector 9 Occ=0.000000D+00 E=-1.462157D-01 MO Center= 2.3D-02, 1.1D+00, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.382847 1 Li s 98 0.313785 6 Li s - 123 0.198930 7 Li s 65 0.192376 5 Li s - 127 0.193152 7 Li s 69 0.183487 5 Li s - 14 0.154819 1 Li s + 10 0.382736 1 Li s 98 0.314001 6 Li s + 123 0.198976 7 Li s 65 0.192414 5 Li s + 127 0.192846 7 Li s 69 0.183182 5 Li s + 14 0.153394 1 Li s 12 0.144862 1 Li py + 129 0.140905 7 Li py 71 0.137318 5 Li py - Vector 10 Occ=0.000000D+00 E=-1.438543D-01 + Vector 10 Occ=0.000000D+00 E=-1.438550D-01 MO Center= 5.6D-02, 1.7D+00, -3.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.350793 5 Li s 127 -0.344630 7 Li s - 131 -0.290904 7 Li s 73 0.288791 5 Li s - 65 0.229761 5 Li s 123 -0.225311 7 Li s - 71 0.182344 5 Li py 129 -0.177803 7 Li py + 69 0.350618 5 Li s 127 -0.344440 7 Li s + 131 -0.293228 7 Li s 73 0.291456 5 Li s + 65 0.229785 5 Li s 123 -0.225327 7 Li s + 71 0.182417 5 Li py 129 -0.177875 7 Li py + 52 -0.136526 4 H s 32 0.134772 2 H s - Vector 11 Occ=0.000000D+00 E=-1.240130D-01 + Vector 11 Occ=0.000000D+00 E=-1.240163D-01 MO Center= -6.0D-02, -9.2D-01, -6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.949756 6 Li s 14 0.886681 1 Li s - 73 -0.846681 5 Li s 131 -0.843993 7 Li s - 98 0.531784 6 Li s 33 -0.498502 2 H s - 53 -0.497259 4 H s 10 0.437068 1 Li s - 130 -0.178077 7 Li pz 70 -0.175971 5 Li px + 102 0.950614 6 Li s 14 0.887664 1 Li s + 73 -0.848198 5 Li s 131 -0.844181 7 Li s + 98 0.531416 6 Li s 33 -0.498403 2 H s + 53 -0.497205 4 H s 10 0.436869 1 Li s + 130 -0.178122 7 Li pz 70 -0.175994 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.150092D-01 + Vector 12 Occ=0.000000D+00 E=-1.150065D-01 MO Center= -6.8D-02, -1.9D+00, -8.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.406535 1 Li s 100 -0.300246 6 Li py - 12 -0.295528 1 Li py 69 -0.241319 5 Li s - 127 -0.238902 7 Li s 150 0.225585 8 H s - 43 0.222246 3 H s 70 0.214238 5 Li px - 102 0.209546 6 Li s 128 -0.190109 7 Li px + 14 0.409629 1 Li s 100 -0.300024 6 Li py + 12 -0.295522 1 Li py 69 -0.241557 5 Li s + 127 -0.239054 7 Li s 150 0.225766 8 H s + 43 0.222033 3 H s 70 0.214979 5 Li px + 102 0.212163 6 Li s 128 -0.190804 7 Li px - Vector 13 Occ=0.000000D+00 E=-1.148976D-01 - MO Center= -2.8D-02, 9.2D-02, -1.6D-02, r^2= 1.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.148972D-01 + MO Center= -2.8D-02, 9.0D-02, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.244121 7 Li pz 72 -0.217479 5 Li pz - 70 -0.209234 5 Li px 126 0.196596 7 Li pz - 68 -0.189682 5 Li pz 128 0.187617 7 Li px - 66 -0.179765 5 Li px 124 0.174783 7 Li px + 130 0.244691 7 Li pz 72 -0.217938 5 Li pz + 70 -0.208759 5 Li px 126 0.196790 7 Li pz + 68 -0.189853 5 Li pz 128 0.187140 7 Li px + 66 -0.179431 5 Li px 124 0.174470 7 Li px + 95 -0.134836 6 Li px 7 0.130958 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.102027D-01 + Vector 14 Occ=0.000000D+00 E=-1.101955D-01 MO Center= 5.6D-02, -7.7D-01, 5.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.079309 6 Li s 14 1.007058 1 Li s - 150 0.992303 8 H s 43 -0.981159 3 H s - 149 0.334545 8 H s 42 -0.331002 3 H s - 6 0.262092 1 Li s 94 -0.261198 6 Li s - 100 0.220181 6 Li py 11 -0.185448 1 Li px + 102 -1.080428 6 Li s 14 1.007387 1 Li s + 150 0.992269 8 H s 43 -0.981209 3 H s + 149 0.334427 8 H s 42 -0.330924 3 H s + 6 0.262064 1 Li s 94 -0.261216 6 Li s + 100 0.220414 6 Li py 11 -0.185594 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.113776D-02 - MO Center= -1.5D-01, -6.9D-01, 7.4D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.112668D-02 + MO Center= -1.5D-01, -6.8D-01, 7.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.400254 5 Li s 131 -1.271788 7 Li s - 69 -0.688443 5 Li s 127 0.674704 7 Li s - 128 0.434119 7 Li px 72 -0.424984 5 Li pz - 130 -0.422019 7 Li pz 70 0.402766 5 Li px - 75 -0.362925 5 Li py 129 0.361406 7 Li py + 73 1.421035 5 Li s 131 -1.292106 7 Li s + 69 -0.689163 5 Li s 127 0.675804 7 Li s + 128 0.434273 7 Li px 72 -0.425327 5 Li pz + 130 -0.422204 7 Li pz 70 0.403097 5 Li px + 75 -0.363896 5 Li py 129 0.361934 7 Li py - Vector 16 Occ=0.000000D+00 E=-9.063040D-02 - MO Center= 1.7D-01, 2.5D+00, -3.6D-02, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.060530D-02 + MO Center= 1.7D-01, 2.5D+00, -3.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.107069 7 Li s 14 2.024348 1 Li s - 73 -2.022557 5 Li s 102 1.775083 6 Li s - 53 -0.727140 4 H s 33 -0.709537 2 H s - 71 -0.559080 5 Li py 129 -0.541119 7 Li py - 16 0.429023 1 Li py 134 0.427312 7 Li pz + 131 -2.100576 7 Li s 14 2.020879 1 Li s + 73 -2.019847 5 Li s 102 1.769313 6 Li s + 53 -0.729714 4 H s 33 -0.712307 2 H s + 71 -0.561167 5 Li py 129 -0.543540 7 Li py + 16 0.427025 1 Li py 134 0.425905 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.807146D-02 + Vector 17 Occ=0.000000D+00 E=-7.805094D-02 MO Center= 2.4D-01, 1.1D+00, 2.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.825675 1 Li s 102 -5.722985 6 Li s - 98 1.825113 6 Li s 10 -1.638431 1 Li s - 15 0.804949 1 Li px 17 0.795179 1 Li pz - 103 0.759905 6 Li px 105 0.745209 6 Li pz - 104 -0.674098 6 Li py 16 0.599733 1 Li py + 14 5.907209 1 Li s 102 -5.814358 6 Li s + 98 1.824648 6 Li s 10 -1.639051 1 Li s + 15 0.813700 1 Li px 17 0.803784 1 Li pz + 103 0.769479 6 Li px 105 0.754624 6 Li pz + 104 -0.686202 6 Li py 16 0.610001 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.539077D-02 - MO Center= -2.5D-01, 6.3D-01, -2.3D-01, r^2= 4.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.536673D-02 + MO Center= -2.4D-01, 6.3D-01, -2.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.226486 5 Li s 131 3.238321 7 Li s - 14 -2.641796 1 Li s 102 -2.223781 6 Li s - 10 -1.221923 1 Li s 98 -1.042310 6 Li s - 69 -0.722226 5 Li s 127 -0.715472 7 Li s - 53 0.705825 4 H s 33 0.700222 2 H s + 73 3.237328 5 Li s 131 3.238786 7 Li s + 14 -2.643159 1 Li s 102 -2.233007 6 Li s + 10 -1.222284 1 Li s 98 -1.044084 6 Li s + 69 -0.728530 5 Li s 127 -0.721572 7 Li s + 53 0.709449 4 H s 33 0.703654 2 H s - Vector 19 Occ=0.000000D+00 E=-7.180736D-02 - MO Center= 1.0D-01, -9.4D-01, 9.7D-02, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.177125D-02 + MO Center= 1.0D-01, -9.5D-01, 9.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.940730 2 H s 53 -0.938025 4 H s - 127 -0.766172 7 Li s 69 0.758491 5 Li s - 130 0.739350 7 Li pz 70 -0.726462 5 Li px - 72 0.713401 5 Li pz 128 -0.706629 7 Li px - 73 0.656070 5 Li s 131 -0.649938 7 Li s + 33 0.945043 2 H s 53 -0.942347 4 H s + 127 -0.766545 7 Li s 69 0.758968 5 Li s + 130 0.741127 7 Li pz 70 -0.728260 5 Li px + 72 0.715234 5 Li pz 128 -0.708404 7 Li px + 73 0.626513 5 Li s 131 -0.620255 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.767274D-02 + Vector 20 Occ=0.000000D+00 E=-6.764548D-02 MO Center= -1.7D-01, -3.8D+00, -1.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.415015 1 Li s 33 -1.272883 2 H s - 53 -1.277681 4 H s 102 1.221287 6 Li s - 69 0.969779 5 Li s 127 0.957348 7 Li s - 10 -0.682596 1 Li s 73 -0.653463 5 Li s - 131 -0.621329 7 Li s 98 -0.532226 6 Li s + 14 1.511465 1 Li s 102 1.312023 6 Li s + 33 -1.277250 2 H s 53 -1.282105 4 H s + 69 0.968486 5 Li s 127 0.956059 7 Li s + 73 -0.747490 5 Li s 131 -0.711321 7 Li s + 10 -0.685131 1 Li s 98 -0.535201 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.575031D-02 - MO Center= -1.8D-02, 2.0D-01, -1.9D-01, r^2= 4.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.570885D-02 + MO Center= -1.4D-02, -2.0D+00, -3.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.990270 6 Li s 14 3.939337 1 Li s - 131 2.157595 7 Li s 73 -2.137330 5 Li s - 43 1.813430 3 H s 150 -1.815492 8 H s - 69 1.013668 5 Li s 127 -0.978363 7 Li s - 74 0.725250 5 Li px 33 0.652388 2 H s + 102 -5.223610 6 Li s 14 5.154190 1 Li s + 43 2.374253 3 H s 150 -2.380156 8 H s + 103 0.659051 6 Li px 105 0.658690 6 Li pz + 104 0.596585 6 Li py 16 -0.563134 1 Li py + 12 -0.550708 1 Li py 15 0.550432 1 Li px - Vector 22 Occ=0.000000D+00 E=-6.574626D-02 - MO Center= -2.5D-01, 1.1D+00, -5.0D-02, r^2= 4.7D+01 + Vector 22 Occ=0.000000D+00 E=-6.565953D-02 + MO Center= -2.5D-01, 3.3D+00, -2.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.360331 6 Li s 14 3.287530 1 Li s - 73 2.575721 5 Li s 131 -2.520788 7 Li s - 43 1.524830 3 H s 150 -1.531308 8 H s - 127 1.208287 7 Li s 69 -1.162766 5 Li s - 134 0.782674 7 Li pz 53 0.747719 4 H s + 73 3.516061 5 Li s 131 -3.471767 7 Li s + 127 1.577133 7 Li s 69 -1.561706 5 Li s + 33 -0.941281 2 H s 53 0.935107 4 H s + 129 -0.838494 7 Li py 71 0.830851 5 Li py + 134 0.820557 7 Li pz 74 -0.801332 5 Li px - Vector 23 Occ=0.000000D+00 E=-6.211848D-02 - MO Center= 2.0D-01, 9.3D-01, 2.2D-01, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.202281D-02 + MO Center= 1.9D-01, 9.1D-01, 2.2D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.975608 7 Li px 76 0.968848 5 Li pz - 134 -0.866635 7 Li pz 74 0.842126 5 Li px - 73 0.381319 5 Li s 101 0.301778 6 Li pz - 11 0.297643 1 Li px 13 -0.296873 1 Li pz - 99 -0.294593 6 Li px 131 -0.238010 7 Li s + 132 -0.959474 7 Li px 76 0.953964 5 Li pz + 134 -0.859584 7 Li pz 74 0.827629 5 Li px + 73 0.384578 5 Li s 101 0.300763 6 Li pz + 11 0.297868 1 Li px 13 -0.295608 1 Li pz + 99 -0.293929 6 Li px 131 -0.213043 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.174464D-02 - MO Center= -7.3D-01, -7.0D-01, -7.3D-01, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.169051D-02 + MO Center= -7.7D-01, -7.2D-01, -7.8D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.982245 1 Li s 73 -7.602774 5 Li s - 131 -7.619251 7 Li s 102 7.190155 6 Li s - 16 1.857664 1 Li py 74 1.376612 5 Li px - 134 1.379511 7 Li pz 75 1.232223 5 Li py - 133 1.219586 7 Li py 33 0.906632 2 H s + 14 7.850850 1 Li s 73 -7.500618 5 Li s + 131 -7.491338 7 Li s 102 7.090117 6 Li s + 16 1.868307 1 Li py 74 1.371601 5 Li px + 134 1.366527 7 Li pz 75 1.212402 5 Li py + 133 1.195268 7 Li py 33 0.912885 2 H s - Vector 25 Occ=0.000000D+00 E=-6.117369D-02 - MO Center= 7.9D-01, -2.2D-01, 7.6D-01, r^2= 4.3D+01 + Vector 25 Occ=0.000000D+00 E=-6.113678D-02 + MO Center= 8.5D-01, -2.2D-01, 8.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.408133 6 Li s 131 -2.530073 7 Li s - 73 -2.510392 5 Li s 104 2.515512 6 Li py - 16 -1.724253 1 Li py 14 1.585185 1 Li s - 43 -1.364922 3 H s 150 1.332070 8 H s - 132 -1.324472 7 Li px 76 -1.313253 5 Li pz + 102 3.430772 6 Li s 73 -2.591850 5 Li s + 131 -2.601175 7 Li s 104 2.500561 6 Li py + 14 1.713015 1 Li s 16 -1.684759 1 Li py + 43 -1.368831 3 H s 150 1.331366 8 H s + 132 -1.316874 7 Li px 76 -1.308409 5 Li pz - Vector 26 Occ=0.000000D+00 E=-6.002160D-02 + Vector 26 Occ=0.000000D+00 E=-5.997353D-02 MO Center= -1.7D-01, -1.9D+00, -1.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.293880 1 Li pz 15 2.244045 1 Li px - 105 2.161260 6 Li pz 103 -2.139318 6 Li px - 74 1.162715 5 Li px 76 1.162505 5 Li pz - 132 -1.159577 7 Li px 134 -1.137328 7 Li pz - 13 -0.722482 1 Li pz 11 0.707723 1 Li px + 17 -2.282942 1 Li pz 15 2.233346 1 Li px + 105 2.147742 6 Li pz 103 -2.126430 6 Li px + 74 1.162246 5 Li px 76 1.153896 5 Li pz + 132 -1.151155 7 Li px 134 -1.136920 7 Li pz + 13 -0.727324 1 Li pz 11 0.712554 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.816657D-02 - MO Center= 7.6D-02, 1.5D+00, 4.7D-02, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E=-5.793463D-02 + MO Center= 6.6D-02, 1.5D+00, 3.8D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.400567 1 Li s 102 3.392034 6 Li s - 131 -3.328746 7 Li s 73 -3.302922 5 Li s - 10 2.318510 1 Li s 98 2.192447 6 Li s - 69 -1.404940 5 Li s 127 -1.398581 7 Li s - 134 1.004819 7 Li pz 74 0.984669 5 Li px + 14 3.308947 1 Li s 102 3.239658 6 Li s + 131 -3.203562 7 Li s 73 -3.183753 5 Li s + 10 2.359836 1 Li s 98 2.230965 6 Li s + 69 -1.458568 5 Li s 127 -1.450577 7 Li s + 134 0.975510 7 Li pz 74 0.955745 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.070798D-02 - MO Center= -7.0D-02, -1.9D+00, -7.9D-02, r^2= 5.5D+01 + Vector 28 Occ=0.000000D+00 E=-5.053254D-02 + MO Center= -7.5D-02, -1.9D+00, -7.4D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.446171 6 Li s 14 11.618728 1 Li s - 73 -11.651476 5 Li s 131 -11.640927 7 Li s - 16 3.286328 1 Li py 104 3.204537 6 Li py - 33 -2.017384 2 H s 53 -2.017084 4 H s - 98 1.478921 6 Li s 134 1.457688 7 Li pz + 102 12.284323 6 Li s 73 -11.581435 5 Li s + 14 11.506818 1 Li s 131 -11.446715 7 Li s + 16 3.254400 1 Li py 104 3.171829 6 Li py + 33 -2.035993 2 H s 53 -2.028117 4 H s + 98 1.503374 6 Li s 74 1.426633 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.739505D-02 - MO Center= -1.1D-01, -7.7D-01, -1.1D-01, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.728724D-02 + MO Center= -1.1D-01, -7.8D-01, -1.1D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.814336 1 Li s 102 -8.184633 6 Li s - 15 2.578394 1 Li px 103 2.475032 6 Li px - 150 -2.366544 8 H s 17 2.263790 1 Li pz - 43 2.239139 3 H s 105 2.138996 6 Li pz - 73 -1.184515 5 Li s 10 0.827459 1 Li s + 14 8.669796 1 Li s 102 -8.015533 6 Li s + 15 2.549496 1 Li px 103 2.443963 6 Li px + 150 -2.361745 8 H s 17 2.240482 1 Li pz + 43 2.234554 3 H s 105 2.114754 6 Li pz + 73 -1.188638 5 Li s 10 0.823170 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.728316D-02 - MO Center= 7.0D-02, -1.3D+00, 6.9D-02, r^2= 4.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.717157D-02 + MO Center= 7.3D-02, -1.3D+00, 6.5D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.708421 5 Li s 131 -14.639412 7 Li s - 69 3.280363 5 Li s 127 -3.269528 7 Li s - 105 2.626547 6 Li pz 17 2.418398 1 Li pz - 75 -2.415738 5 Li py 133 2.388176 7 Li py - 103 -2.311803 6 Li px 53 -2.131024 4 H s + 73 14.910326 5 Li s 131 -14.814470 7 Li s + 69 3.283911 5 Li s 127 -3.274402 7 Li s + 105 2.628516 6 Li pz 17 2.419489 1 Li pz + 75 -2.428018 5 Li py 133 2.389399 7 Li py + 103 -2.320989 6 Li px 15 -2.124626 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.398393D-02 - MO Center= -4.1D-02, -1.4D+00, -9.5D-03, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.366534D-02 + MO Center= -6.0D-02, -1.4D+00, 7.0D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.098131 5 Li s 131 -8.967692 7 Li s - 76 2.158476 5 Li pz 134 2.152063 7 Li pz - 74 -2.138039 5 Li px 132 -2.109205 7 Li px - 33 0.916920 2 H s 53 -0.909330 4 H s - 17 0.766730 1 Li pz 105 0.766283 6 Li pz + 73 8.494052 5 Li s 131 -8.262229 7 Li s + 76 2.038231 5 Li pz 74 -2.017641 5 Li px + 134 2.017765 7 Li pz 132 -1.977847 7 Li px + 33 0.933728 2 H s 53 -0.923392 4 H s + 105 0.714153 6 Li pz 15 -0.709073 1 Li px - Vector 32 Occ=0.000000D+00 E=-4.250008D-02 - MO Center= 6.9D-02, 1.3D+00, 3.5D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.215048D-02 + MO Center= 9.2D-02, 1.3D+00, 1.5D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.263355 6 Li s 131 -14.929255 7 Li s - 14 14.854167 1 Li s 73 -14.847476 5 Li s - 75 3.448730 5 Li py 133 3.432339 7 Li py - 104 2.460595 6 Li py 16 2.294488 1 Li py - 134 1.859023 7 Li pz 74 1.789172 5 Li px + 102 15.055914 6 Li s 14 14.714471 1 Li s + 131 -14.765377 7 Li s 73 -14.666707 5 Li s + 75 3.419982 5 Li py 133 3.394873 7 Li py + 104 2.429189 6 Li py 16 2.266612 1 Li py + 134 1.833312 7 Li pz 74 1.760843 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.337381D-02 - MO Center= 1.2D-01, 2.4D-01, 1.3D-01, r^2= 9.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.299556D-02 + MO Center= 1.1D-01, 2.5D-01, 1.2D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.443111 1 Li s 102 -41.538151 6 Li s - 15 5.344874 1 Li px 103 5.327661 6 Li px - 17 5.292114 1 Li pz 104 -5.285932 6 Li py - 105 5.202632 6 Li pz 16 4.883012 1 Li py - 74 2.939811 5 Li px 132 2.920054 7 Li px + 14 40.817240 1 Li s 102 -40.831374 6 Li s + 15 5.263343 1 Li px 17 5.215727 1 Li pz + 103 5.239652 6 Li px 104 -5.197543 6 Li py + 105 5.114680 6 Li pz 16 4.815692 1 Li py + 74 2.907721 5 Li px 132 2.876797 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.925511D-02 - MO Center= -4.2D-02, -1.7D+00, -1.1D-01, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-2.913697D-02 + MO Center= -6.0D-02, -1.7D+00, -1.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.016620 6 Li s 14 23.805843 1 Li s - 15 5.523508 1 Li px 105 5.515525 6 Li pz - 103 5.178273 6 Li px 17 5.071389 1 Li pz - 16 -2.394684 1 Li py 104 2.034540 6 Li py - 12 1.316196 1 Li py 100 -1.188606 6 Li py + 102 -23.498535 6 Li s 14 23.368959 1 Li s + 15 5.392389 1 Li px 105 5.365974 6 Li pz + 103 5.195933 6 Li px 17 5.095115 1 Li pz + 16 -2.438881 1 Li py 104 2.100283 6 Li py + 12 1.308504 1 Li py 100 -1.184781 6 Li py - Vector 35 Occ=0.000000D+00 E=-2.917775D-02 - MO Center= 5.2D-01, -9.3D-02, 5.5D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.895677D-02 + MO Center= 3.1D-01, -1.2D-01, 3.2D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.436440 5 Li s 131 -5.380259 7 Li s - 17 3.996633 1 Li pz 74 -3.917994 5 Li px - 134 3.797443 7 Li pz 103 3.585799 6 Li px - 15 -3.425811 1 Li px 105 -3.119979 6 Li pz - 76 -1.221960 5 Li pz 99 -1.228002 6 Li px + 103 3.802767 6 Li px 17 3.781838 1 Li pz + 105 -3.570228 6 Li pz 15 -3.442457 1 Li px + 74 -3.358288 5 Li px 134 3.250746 7 Li pz + 73 2.426499 5 Li s 131 -2.366747 7 Li s + 76 -1.925608 5 Li pz 132 1.927170 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.876630D-02 - MO Center= -5.9D-01, 8.5D-01, -5.4D-01, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.811715D-02 + MO Center= -3.9D-01, -7.4D-02, -3.7D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.827595 5 Li s 131 -19.892303 7 Li s - 76 5.271193 5 Li pz 132 -5.208978 7 Li px - 134 3.742955 7 Li pz 74 -3.605765 5 Li px - 103 -2.306971 6 Li px 75 -2.256805 5 Li py - 105 2.215214 6 Li pz 133 2.223294 7 Li py + 73 13.915805 5 Li s 131 -13.887486 7 Li s + 76 4.317796 5 Li pz 132 -4.259029 7 Li px + 134 3.305024 7 Li pz 74 -3.223130 5 Li px + 13 1.457017 1 Li pz 11 -1.425881 1 Li px + 69 1.302110 5 Li s 127 -1.285903 7 Li s - Vector 37 Occ=0.000000D+00 E=-2.730595D-02 - MO Center= -1.1D-02, 1.4D+00, 4.5D-03, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.668761D-02 + MO Center= 7.6D-03, 2.4D+00, 5.3D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.590296 5 Li s 131 -21.558239 7 Li s - 75 -5.346978 5 Li py 133 5.317041 7 Li py - 17 4.121976 1 Li pz 15 -4.076424 1 Li px - 105 3.546889 6 Li pz 103 -3.503122 6 Li px - 134 2.776680 7 Li pz 74 -2.707569 5 Li px + 73 26.457162 5 Li s 131 -26.093955 7 Li s + 75 -5.773596 5 Li py 133 5.688960 7 Li py + 15 -4.139997 1 Li px 17 4.136539 1 Li pz + 105 3.862986 6 Li pz 134 3.837677 7 Li pz + 74 -3.790210 5 Li px 103 -3.764973 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.429146D-02 - MO Center= -9.7D-02, -1.6D+00, -1.1D-01, r^2= 7.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.401272D-02 + MO Center= -8.2D-02, -1.6D+00, -1.0D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.431158 1 Li s 73 -21.782919 5 Li s - 102 21.606853 6 Li s 131 -21.690937 7 Li s - 104 4.758081 6 Li py 16 4.709598 1 Li py - 15 3.306356 1 Li px 17 3.277694 1 Li pz - 33 3.236241 2 H s 53 3.229802 4 H s + 14 22.375405 1 Li s 131 -21.695009 7 Li s + 73 -21.275358 5 Li s 102 21.160084 6 Li s + 16 4.687918 1 Li py 104 4.680637 6 Li py + 17 3.329243 1 Li pz 15 3.291671 1 Li px + 53 3.186724 4 H s 33 3.168557 2 H s - Vector 39 Occ=0.000000D+00 E=-2.308039D-02 - MO Center= -1.1D-01, 1.9D+00, -1.2D-01, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.240450D-02 + MO Center= -1.2D-01, 1.9D+00, -1.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.993019 6 Li s 73 -5.138686 5 Li s - 131 -5.069880 7 Li s 69 4.611351 5 Li s - 127 4.586853 7 Li s 10 -4.042494 1 Li s - 130 -2.014959 7 Li pz 70 -1.986250 5 Li px - 98 -1.993500 6 Li s 76 -1.977928 5 Li pz + 102 13.392695 6 Li s 73 -6.530680 5 Li s + 131 -6.469909 7 Li s 69 4.493920 5 Li s + 127 4.472515 7 Li s 10 -4.330570 1 Li s + 76 -2.195405 5 Li pz 132 -2.156441 7 Li px + 98 -2.005668 6 Li s 130 -2.009996 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.981552D-02 - MO Center= 1.9D-02, -8.3D-01, 1.3D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.970003D-02 + MO Center= 2.7D-02, -8.5D-01, 2.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.737738 6 Li s 14 54.298101 1 Li s - 98 -9.897148 6 Li s 15 7.953404 1 Li px - 103 7.935319 6 Li px 17 7.849942 1 Li pz - 105 7.783933 6 Li pz 10 7.733692 1 Li s - 104 -4.377390 6 Li py 16 4.177768 1 Li py + 14 54.886670 1 Li s 102 -55.047895 6 Li s + 98 -9.922792 6 Li s 15 8.034608 1 Li px + 103 7.988076 6 Li px 17 7.928959 1 Li pz + 105 7.835257 6 Li pz 10 7.655474 1 Li s + 104 -4.390124 6 Li py 16 4.247913 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.835571D-02 - MO Center= 7.1D-03, -2.7D+00, -8.8D-03, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.822770D-02 + MO Center= 1.2D-02, -2.6D+00, -1.4D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.586380 1 Li s 73 -6.392910 5 Li s - 131 -6.322603 7 Li s 10 5.694077 1 Li s - 69 -3.376151 5 Li s 127 -3.374319 7 Li s - 102 -3.273157 6 Li s 12 2.775009 1 Li py - 100 2.362859 6 Li py 98 2.174676 6 Li s + 14 16.574385 1 Li s 73 -6.238211 5 Li s + 131 -6.206751 7 Li s 10 5.649043 1 Li s + 102 -3.536476 6 Li s 69 -3.252101 5 Li s + 127 -3.250247 7 Li s 12 2.738059 1 Li py + 100 2.321660 6 Li py 98 2.122863 6 Li s - Vector 42 Occ=0.000000D+00 E=-6.630677D-04 - MO Center= 8.4D-02, 8.2D-01, 9.6D-02, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E=-6.068360D-04 + MO Center= 8.6D-02, 8.1D-01, 9.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.257787 7 Li s 73 5.215305 5 Li s - 102 -4.519254 6 Li s 14 -4.432679 1 Li s - 98 -3.093996 6 Li s 43 -2.611818 3 H s - 10 -2.472638 1 Li s 150 -2.344256 8 H s - 33 1.634777 2 H s 53 1.628472 4 H s + 131 5.251837 7 Li s 73 5.211598 5 Li s + 102 -4.491226 6 Li s 14 -4.449645 1 Li s + 98 -3.098338 6 Li s 43 -2.614532 3 H s + 10 -2.489842 1 Li s 150 -2.345913 8 H s + 33 1.639205 2 H s 53 1.635728 4 H s - Vector 43 Occ=0.000000D+00 E= 4.607030D-03 - MO Center= 1.9D-01, -3.5D-01, 1.9D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 4.675509D-03 + MO Center= 1.9D-01, -3.5D-01, 1.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.927710 5 Li s 131 -3.739633 7 Li s - 15 -1.212728 1 Li px 17 1.205391 1 Li pz - 70 -1.038163 5 Li px 130 1.026866 7 Li pz - 101 0.888821 6 Li pz 99 -0.881786 6 Li px - 76 0.853662 5 Li pz 53 0.846386 4 H s + 73 3.890259 5 Li s 131 -3.700704 7 Li s + 15 -1.205675 1 Li px 17 1.198247 1 Li pz + 70 -1.035430 5 Li px 130 1.024222 7 Li pz + 101 0.888064 6 Li pz 99 -0.881567 6 Li px + 76 0.851430 5 Li pz 53 0.840736 4 H s - Vector 44 Occ=0.000000D+00 E= 5.496606D-03 - MO Center= -5.6D-02, 7.0D-01, -5.2D-02, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.666815D-03 + MO Center= -6.0D-02, 7.2D-01, -5.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.670429 1 Li s 73 -9.323724 5 Li s - 131 -8.668391 7 Li s 102 8.178311 6 Li s - 75 2.346995 5 Li py 133 2.234097 7 Li py - 43 2.136831 3 H s 150 2.034099 8 H s - 129 -1.785320 7 Li py 71 -1.760131 5 Li py + 14 9.781124 1 Li s 73 -9.658618 5 Li s + 131 -8.561816 7 Li s 102 8.297946 6 Li s + 75 2.406042 5 Li py 133 2.229264 7 Li py + 43 2.129667 3 H s 150 2.028969 8 H s + 129 -1.790542 7 Li py 71 -1.751668 5 Li py - Vector 45 Occ=0.000000D+00 E= 6.101946D-03 - MO Center= -2.3D-01, -4.0D-01, -2.3D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 6.172792D-03 + MO Center= -2.3D-01, -4.0D-01, -2.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.567108 7 Li s 73 15.237107 5 Li s - 33 -3.947269 2 H s 53 3.894537 4 H s - 133 2.274714 7 Li py 75 -2.200668 5 Li py - 103 -2.184591 6 Li px 105 2.177704 6 Li pz - 134 2.042762 7 Li pz 74 -1.952516 5 Li px + 131 -15.630265 7 Li s 73 15.005680 5 Li s + 33 -3.972705 2 H s 53 3.881975 4 H s + 133 2.294719 7 Li py 103 -2.188639 6 Li px + 75 -2.146580 5 Li py 105 2.153426 6 Li pz + 134 2.048963 7 Li pz 17 1.946999 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.068048D-02 - MO Center= -1.4D-02, 8.5D-01, 8.7D-03, r^2= 3.7D+01 + Vector 46 Occ=0.000000D+00 E= 1.082956D-02 + MO Center= -1.5D-02, 8.5D-01, 8.8D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.905115 5 Li s 127 -2.888713 7 Li s - 133 1.682713 7 Li py 75 -1.673627 5 Li py - 72 1.623217 5 Li pz 73 1.598365 5 Li s - 128 -1.599549 7 Li px 130 1.584255 7 Li pz - 131 -1.590530 7 Li s 70 -1.563831 5 Li px + 69 2.896167 5 Li s 127 -2.877923 7 Li s + 133 1.698307 7 Li py 75 -1.688103 5 Li py + 72 1.627129 5 Li pz 73 1.630965 5 Li s + 131 -1.626834 7 Li s 128 -1.603604 7 Li px + 130 1.587173 7 Li pz 70 -1.567239 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.130523D-02 - MO Center= -7.8D-03, -1.1D+00, -1.8D-02, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.138034D-02 + MO Center= -5.3D-03, -1.1D+00, -1.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.372496 1 Li s 98 -7.115862 6 Li s - 11 2.920263 1 Li px 13 2.868753 1 Li pz - 99 2.867881 6 Li px 101 2.802762 6 Li pz - 100 -1.610220 6 Li py 12 1.425693 1 Li py - 17 -0.986940 1 Li pz 15 -0.964996 1 Li px + 10 7.367461 1 Li s 98 -7.115504 6 Li s + 11 2.916969 1 Li px 13 2.864423 1 Li pz + 99 2.866820 6 Li px 101 2.800835 6 Li pz + 100 -1.612780 6 Li py 12 1.426448 1 Li py + 17 -1.000872 1 Li pz 15 -0.975388 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.787048D-02 - MO Center= -2.3D-02, -2.7D-01, -1.7D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.789802D-02 + MO Center= -2.3D-02, -2.6D-01, -1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.186442 1 Li s 102 11.405310 6 Li s - 73 -11.187449 5 Li s 131 -11.099115 7 Li s - 69 -7.420751 5 Li s 127 -7.430029 7 Li s - 53 3.566082 4 H s 33 3.542415 2 H s - 16 2.829620 1 Li py 104 2.568596 6 Li py + 14 13.238357 1 Li s 102 11.445977 6 Li s + 73 -11.224534 5 Li s 131 -11.155040 7 Li s + 69 -7.431235 5 Li s 127 -7.446747 7 Li s + 53 3.565232 4 H s 33 3.532364 2 H s + 16 2.840965 1 Li py 104 2.578076 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.862906D-02 - MO Center= 5.4D-02, -7.2D-01, 8.9D-02, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.869034D-02 + MO Center= 6.6D-02, -7.2D-01, 7.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.309688 7 Li s 73 15.079062 5 Li s - 33 3.949793 2 H s 53 -3.817878 4 H s - 127 3.748050 7 Li s 69 -3.695953 5 Li s - 133 2.243717 7 Li py 75 -2.227849 5 Li py - 105 2.188926 6 Li pz 103 -2.177194 6 Li px + 131 -15.376180 7 Li s 73 15.197918 5 Li s + 33 3.924012 2 H s 53 -3.836133 4 H s + 69 -3.720406 5 Li s 127 3.714608 7 Li s + 75 -2.245244 5 Li py 133 2.251268 7 Li py + 105 2.201612 6 Li pz 103 -2.185791 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.967522D-02 - MO Center= 1.2D-01, -8.4D-01, 6.2D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.969965D-02 + MO Center= 1.0D-01, -8.5D-01, 7.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.889130 6 Li s 73 -9.405719 5 Li s - 131 -9.083921 7 Li s 14 8.684471 1 Li s - 98 -7.205444 6 Li s 10 -6.237664 1 Li s - 53 5.377162 4 H s 33 5.313790 2 H s - 69 4.606579 5 Li s 127 4.523176 7 Li s + 102 9.941552 6 Li s 73 -9.394314 5 Li s + 131 -9.230879 7 Li s 14 8.770264 1 Li s + 98 -7.187889 6 Li s 10 -6.245243 1 Li s + 53 5.367919 4 H s 33 5.340652 2 H s + 69 4.567627 5 Li s 127 4.518243 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.411978D-02 - MO Center= -3.0D-02, 1.6D+00, -7.4D-03, r^2= 2.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.415889D-02 + MO Center= -2.9D-02, 1.6D+00, -6.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.260671 6 Li s 14 -7.417592 1 Li s - 43 6.791396 3 H s 150 -6.200848 8 H s - 10 2.140542 1 Li s 42 -2.134291 3 H s - 149 2.141784 8 H s 104 1.489998 6 Li py - 70 1.164005 5 Li px 16 -1.157043 1 Li py + 102 8.163247 6 Li s 14 -7.275534 1 Li s + 43 6.848643 3 H s 150 -6.265477 8 H s + 42 -2.148651 3 H s 149 2.156128 8 H s + 10 1.964316 1 Li s 104 1.467598 6 Li py + 70 1.143494 5 Li px 130 1.137624 7 Li pz - Vector 52 Occ=0.000000D+00 E= 3.576656D-02 - MO Center= -1.6D-02, 5.6D-01, 1.6D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.582034D-02 + MO Center= -1.7D-02, 5.5D-01, 1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -9.161283 1 Li s 10 8.989262 1 Li s - 98 -8.757223 6 Li s 102 8.717051 6 Li s - 150 3.551983 8 H s 43 -3.496775 3 H s - 100 -2.509003 6 Li py 12 2.481213 1 Li py - 16 -2.040194 1 Li py 104 2.007819 6 Li py + 14 -9.342303 1 Li s 10 9.001521 1 Li s + 102 8.921570 6 Li s 98 -8.756678 6 Li s + 150 3.444577 8 H s 43 -3.382958 3 H s + 100 -2.508852 6 Li py 12 2.485719 1 Li py + 16 -2.071219 1 Li py 104 2.045787 6 Li py - Vector 53 Occ=0.000000D+00 E= 3.866638D-02 - MO Center= 6.8D-02, -4.2D-01, 2.1D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.873185D-02 + MO Center= 7.0D-02, -4.2D-01, 2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.152783 1 Li px 17 -2.153157 1 Li pz - 105 2.150310 6 Li pz 103 -2.080685 6 Li px - 101 -1.862855 6 Li pz 99 1.820999 6 Li px - 74 1.710934 5 Li px 11 -1.669888 1 Li px - 13 1.668350 1 Li pz 134 -1.656689 7 Li pz + 15 2.157255 1 Li px 17 -2.157520 1 Li pz + 105 2.159941 6 Li pz 103 -2.089626 6 Li px + 101 -1.865237 6 Li pz 99 1.823183 6 Li px + 74 1.716317 5 Li px 11 -1.668281 1 Li px + 13 1.666616 1 Li pz 134 -1.661461 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.127767D-02 + Vector 54 Occ=0.000000D+00 E= 4.131548D-02 MO Center= -1.9D-01, -1.1D+00, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.880317 7 Li s 69 2.853003 5 Li s - 13 1.818369 1 Li pz 11 -1.786365 1 Li px - 71 -1.705313 5 Li py 129 1.699490 7 Li py - 131 -1.628354 7 Li s 73 1.600843 5 Li s - 101 1.457735 6 Li pz 99 -1.434112 6 Li px + 127 -2.886408 7 Li s 69 2.858153 5 Li s + 13 1.820892 1 Li pz 11 -1.788860 1 Li px + 71 -1.707896 5 Li py 129 1.702293 7 Li py + 131 -1.594725 7 Li s 73 1.564385 5 Li s + 101 1.457824 6 Li pz 99 -1.434115 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.615360D-02 + Vector 55 Occ=0.000000D+00 E= 4.619965D-02 MO Center= -7.4D-02, -2.1D+00, -8.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.577184 6 Li s 14 31.268321 1 Li s - 98 7.022754 6 Li s 10 -6.452059 1 Li s - 15 5.186604 1 Li px 103 5.191546 6 Li px - 17 5.116284 1 Li pz 105 5.103719 6 Li pz - 99 -1.421761 6 Li px 101 -1.395452 6 Li pz + 102 -31.679820 6 Li s 14 31.368218 1 Li s + 98 7.025066 6 Li s 10 -6.461268 1 Li s + 15 5.202087 1 Li px 103 5.207457 6 Li px + 17 5.131557 1 Li pz 105 5.119388 6 Li pz + 99 -1.421484 6 Li px 101 -1.395235 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.177952D-02 - MO Center= -9.8D-02, -1.2D+00, -9.8D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.181120D-02 + MO Center= -9.7D-02, -1.2D+00, -9.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.911517 1 Li s 69 9.232563 5 Li s - 127 9.228700 7 Li s 73 -8.698621 5 Li s - 131 -8.718563 7 Li s 102 8.079749 6 Li s - 10 -6.689772 1 Li s 98 -5.790122 6 Li s - 33 -4.837937 2 H s 53 -4.812582 4 H s + 14 9.952628 1 Li s 69 9.228521 5 Li s + 127 9.221096 7 Li s 73 -8.754602 5 Li s + 131 -8.782158 7 Li s 102 8.160368 6 Li s + 10 -6.685887 1 Li s 98 -5.796982 6 Li s + 33 -4.833457 2 H s 53 -4.813137 4 H s - Vector 57 Occ=0.000000D+00 E= 6.263930D-02 - MO Center= 1.4D-03, 5.0D-01, 1.3D-02, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.275956D-02 + MO Center= -4.4D-04, 5.1D-01, 1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.112300 5 Li s 131 -14.011112 7 Li s - 127 5.798527 7 Li s 69 -5.726276 5 Li s - 53 5.073273 4 H s 33 -5.026823 2 H s - 134 2.519096 7 Li pz 74 -2.479947 5 Li px - 76 2.417488 5 Li pz 132 -2.391979 7 Li px + 73 14.216425 5 Li s 131 -14.134158 7 Li s + 127 5.810984 7 Li s 69 -5.722105 5 Li s + 53 5.072825 4 H s 33 -5.027033 2 H s + 134 2.541998 7 Li pz 74 -2.499417 5 Li px + 76 2.438335 5 Li pz 132 -2.415717 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.632455D-02 - MO Center= 1.9D-02, -3.0D-01, 6.9D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.634744D-02 + MO Center= 2.0D-02, -3.0D-01, 6.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.471759 1 Li s 69 -4.468746 5 Li s - 127 -4.333766 7 Li s 98 3.904473 6 Li s - 33 -2.732387 2 H s 53 -2.620682 4 H s - 14 2.003635 1 Li s 100 1.966823 6 Li py - 43 1.951894 3 H s 12 1.891021 1 Li py + 10 4.479836 1 Li s 69 -4.493973 5 Li s + 127 -4.349155 7 Li s 98 3.914479 6 Li s + 33 -2.724576 2 H s 53 -2.604694 4 H s + 14 1.992919 1 Li s 100 1.972524 6 Li py + 43 1.957061 3 H s 12 1.896518 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.548060D-02 - MO Center= -1.2D-01, -4.5D-01, -1.2D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.550825D-02 + MO Center= -1.2D-01, -4.5D-01, -1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.545975 6 Li s 73 -7.510660 5 Li s - 131 -7.501039 7 Li s 33 4.598765 2 H s - 53 4.606948 4 H s 69 -4.408593 5 Li s - 127 -4.399539 7 Li s 14 4.302078 1 Li s - 104 2.040960 6 Li py 103 -1.673347 6 Li px + 102 11.649314 6 Li s 73 -7.514365 5 Li s + 131 -7.527014 7 Li s 33 4.600369 2 H s + 53 4.611897 4 H s 69 -4.398689 5 Li s + 127 -4.384948 7 Li s 14 4.229179 1 Li s + 104 2.054661 6 Li py 103 -1.688412 6 Li px - Vector 60 Occ=0.000000D+00 E= 7.683119D-02 - MO Center= 8.3D-02, -6.9D-01, 7.6D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 7.683753D-02 + MO Center= 8.4D-02, -6.9D-01, 7.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.471817 1 Li s 102 -22.013928 6 Li s - 98 -4.778275 6 Li s 10 4.417055 1 Li s - 15 3.219830 1 Li px 17 3.187709 1 Li pz - 103 2.778338 6 Li px 105 2.726187 6 Li pz - 16 2.598373 1 Li py 99 2.479612 6 Li px + 14 24.546552 1 Li s 102 -22.039199 6 Li s + 98 -4.773474 6 Li s 10 4.404411 1 Li s + 15 3.230587 1 Li px 17 3.198796 1 Li pz + 103 2.781147 6 Li px 105 2.729445 6 Li pz + 16 2.608615 1 Li py 99 2.480013 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.267729D-01 + Vector 61 Occ=0.000000D+00 E= 1.267921D-01 MO Center= -2.3D-02, -1.8D-01, -2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.310786 1 Li s 69 2.048332 5 Li s - 127 2.046042 7 Li s 73 -2.011447 5 Li s - 131 -1.999939 7 Li s 102 1.555591 6 Li s - 6 -0.971888 1 Li s 94 -0.969190 6 Li s - 85 -0.959033 5 Li dxz 143 -0.960181 7 Li dxz + 14 2.316351 1 Li s 69 2.054786 5 Li s + 127 2.052692 7 Li s 73 -2.017896 5 Li s + 131 -2.008206 7 Li s 102 1.564804 6 Li s + 6 -0.971519 1 Li s 94 -0.968857 6 Li s + 85 -0.958896 5 Li dxz 143 -0.960043 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.291888D-01 + Vector 62 Occ=0.000000D+00 E= 1.291839D-01 MO Center= -1.0D-02, 5.1D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.585345 7 Li dxy 84 0.578088 5 Li dxy - 87 0.570345 5 Li dyz 145 -0.570203 7 Li dyz - 88 0.486290 5 Li dzz 141 -0.484442 7 Li dxx - 83 -0.461376 5 Li dxx 146 0.456326 7 Li dzz - 117 -0.204856 6 Li dzz 29 -0.203401 1 Li dzz + 142 -0.585333 7 Li dxy 84 0.578075 5 Li dxy + 87 0.570321 5 Li dyz 145 -0.570176 7 Li dyz + 88 0.486245 5 Li dzz 141 -0.484420 7 Li dxx + 83 -0.461363 5 Li dxx 146 0.456292 7 Li dzz + 117 -0.204867 6 Li dzz 29 -0.203404 1 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.407116D-01 + Vector 63 Occ=0.000000D+00 E= 1.407043D-01 MO Center= -2.5D-02, -5.0D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.139425 8 H s 43 2.016912 3 H s - 14 1.174394 1 Li s 98 1.127805 6 Li s - 102 -0.882451 6 Li s 10 -0.772042 1 Li s - 149 -0.697507 8 H s 27 -0.661752 1 Li dyy - 42 0.630442 3 H s 115 0.609488 6 Li dyy + 150 -2.139840 8 H s 43 2.016994 3 H s + 14 1.177002 1 Li s 98 1.127441 6 Li s + 102 -0.883848 6 Li s 10 -0.772365 1 Li s + 149 -0.697400 8 H s 27 -0.661623 1 Li dyy + 42 0.630271 3 H s 115 0.609390 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.478972D-01 + Vector 64 Occ=0.000000D+00 E= 1.478867D-01 MO Center= 4.6D-03, 1.2D-01, 9.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.272411 2 H s 53 -3.257878 4 H s - 127 -0.841072 7 Li s 69 0.831946 5 Li s - 73 -0.792744 5 Li s 131 0.789058 7 Li s - 85 -0.679186 5 Li dxz 143 0.673815 7 Li dxz - 87 0.601197 5 Li dyz 142 -0.595268 7 Li dxy + 33 3.272381 2 H s 53 -3.257918 4 H s + 127 -0.841130 7 Li s 69 0.832019 5 Li s + 73 -0.791792 5 Li s 131 0.788848 7 Li s + 85 -0.679135 5 Li dxz 143 0.673773 7 Li dxz + 87 0.601129 5 Li dyz 142 -0.595231 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.543084D-01 + Vector 65 Occ=0.000000D+00 E= 1.542955D-01 MO Center= -7.1D-02, -5.9D-01, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.604443 1 Li dyz 25 0.593503 1 Li dxy - 84 0.592126 5 Li dxy 145 -0.579501 7 Li dyz - 116 0.565936 6 Li dyz 113 -0.558148 6 Li dxy - 142 -0.479583 7 Li dxy 87 0.471851 5 Li dyz - 9 0.447140 1 Li pz 7 -0.438924 1 Li px + 28 -0.604462 1 Li dyz 25 0.593522 1 Li dxy + 84 0.592105 5 Li dxy 145 -0.579475 7 Li dyz + 116 0.565937 6 Li dyz 113 -0.558149 6 Li dxy + 142 -0.479608 7 Li dxy 87 0.471873 5 Li dyz + 9 0.446984 1 Li pz 7 -0.438772 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.768239D-01 + Vector 66 Occ=0.000000D+00 E= 1.768155D-01 MO Center= 3.5D-02, -3.7D-01, 3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.896377 2 H s 53 -1.902001 4 H s - 145 0.615067 7 Li dyz 84 -0.597020 5 Li dxy - 32 -0.557223 2 H s 52 0.557054 4 H s - 87 0.546657 5 Li dyz 142 -0.546550 7 Li dxy - 86 -0.487857 5 Li dyy 144 0.482174 7 Li dyy + 33 1.895659 2 H s 53 -1.901326 4 H s + 145 0.614991 7 Li dyz 84 -0.596932 5 Li dxy + 32 -0.557444 2 H s 52 0.557244 4 H s + 87 0.546616 5 Li dyz 142 -0.546517 7 Li dxy + 86 -0.487858 5 Li dyy 144 0.482179 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.832716D-01 - MO Center= 8.0D-03, -6.2D-01, 3.4D-03, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 1.832624D-01 + MO Center= 7.9D-03, -6.2D-01, 3.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.698353 1 Li s 69 -3.654174 5 Li s - 127 -3.658424 7 Li s 98 3.485750 6 Li s - 32 -1.485557 2 H s 52 -1.486689 4 H s - 12 1.345527 1 Li py 100 1.316184 6 Li py - 43 0.960052 3 H s 130 0.824402 7 Li pz + 10 3.697161 1 Li s 69 -3.652588 5 Li s + 127 -3.656820 7 Li s 98 3.484622 6 Li s + 32 -1.484048 2 H s 52 -1.485179 4 H s + 12 1.345290 1 Li py 100 1.315948 6 Li py + 43 0.959765 3 H s 130 0.824112 7 Li pz - Vector 68 Occ=0.000000D+00 E= 2.090051D-01 + Vector 68 Occ=0.000000D+00 E= 2.090098D-01 MO Center= -3.2D-02, 4.7D-01, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.185826 4 H s 33 2.089008 2 H s - 127 1.982883 7 Li s 69 -1.699668 5 Li s - 73 -1.466439 5 Li s 131 1.410766 7 Li s - 143 -1.314179 7 Li dxz 85 1.261664 5 Li dxz - 130 -1.169097 7 Li pz 128 1.086299 7 Li px + 53 -2.185956 4 H s 33 2.088933 2 H s + 127 1.982480 7 Li s 69 -1.699161 5 Li s + 73 -1.457165 5 Li s 131 1.401639 7 Li s + 143 -1.313950 7 Li dxz 85 1.261423 5 Li dxz + 130 -1.169110 7 Li pz 128 1.086255 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.104180D-01 + Vector 69 Occ=0.000000D+00 E= 2.104239D-01 MO Center= 7.3D-02, -1.1D+00, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.604591 5 Li s 127 2.394075 7 Li s - 10 -2.092403 1 Li s 98 -1.998909 6 Li s - 33 -1.226880 2 H s 32 1.182155 2 H s - 52 1.152103 4 H s 71 -0.969891 5 Li py - 26 -0.964073 1 Li dxz 129 -0.956080 7 Li py + 69 2.607230 5 Li s 127 2.396972 7 Li s + 10 -2.092883 1 Li s 98 -1.999002 6 Li s + 33 -1.229375 2 H s 32 1.180471 2 H s + 52 1.150521 4 H s 71 -0.970232 5 Li py + 26 -0.963988 1 Li dxz 53 -0.953962 4 H s - Vector 70 Occ=0.000000D+00 E= 2.138415D-01 + Vector 70 Occ=0.000000D+00 E= 2.138340D-01 MO Center= -8.3D-02, -1.0D+00, -8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.809059 1 Li dxx 29 -0.803505 1 Li dzz - 112 0.783936 6 Li dxx 117 -0.783452 6 Li dzz - 28 0.469160 1 Li dyz 25 -0.453480 1 Li dxy - 128 0.362092 7 Li px 72 -0.360282 5 Li pz - 53 -0.353130 4 H s 146 -0.339146 7 Li dzz + 24 0.808948 1 Li dxx 29 -0.803372 1 Li dzz + 112 0.783837 6 Li dxx 117 -0.783339 6 Li dzz + 28 0.469239 1 Li dyz 25 -0.453537 1 Li dxy + 72 -0.360576 5 Li pz 128 0.362327 7 Li px + 53 -0.353486 4 H s 146 -0.339106 7 Li dzz - Vector 71 Occ=0.000000D+00 E= 2.264425D-01 - MO Center= 8.0D-02, 5.9D-02, 7.1D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.264403D-01 + MO Center= 8.1D-02, 5.8D-02, 7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.046543 2 H s 53 4.040345 4 H s - 98 -2.950890 6 Li s 32 2.651768 2 H s - 52 2.651380 4 H s 14 2.433635 1 Li s - 10 -2.125175 1 Li s 102 2.046609 6 Li s - 73 -2.012357 5 Li s 131 -2.014916 7 Li s + 33 4.043658 2 H s 53 4.037488 4 H s + 98 -2.952280 6 Li s 32 2.649219 2 H s + 52 2.648789 4 H s 14 2.447586 1 Li s + 10 -2.126416 1 Li s 102 2.039001 6 Li s + 73 -2.015191 5 Li s 131 -2.018694 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.268520D-01 - MO Center= -6.5D-02, -5.7D-01, -6.8D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.268363D-01 + MO Center= -6.6D-02, -5.7D-01, -6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.347432 6 Li s 14 -1.638588 1 Li s - 95 1.181477 6 Li px 97 1.162910 6 Li pz - 94 -1.152734 6 Li s 7 0.973119 1 Li px - 9 0.957893 1 Li pz 6 0.865448 1 Li s - 25 -0.717145 1 Li dxy 28 -0.710718 1 Li dyz + 102 2.360783 6 Li s 14 -1.624939 1 Li s + 95 1.184460 6 Li px 97 1.165851 6 Li pz + 94 -1.156506 6 Li s 7 0.967484 1 Li px + 9 0.952319 1 Li pz 6 0.858626 1 Li s + 25 -0.717325 1 Li dxy 28 -0.710885 1 Li dyz - Vector 73 Occ=0.000000D+00 E= 2.316024D-01 + Vector 73 Occ=0.000000D+00 E= 2.315907D-01 MO Center= -1.1D-01, -2.0D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.734678 1 Li s 98 -1.418667 6 Li s - 14 -1.145060 1 Li s 43 -1.100068 3 H s - 150 0.911916 8 H s 33 -0.864377 2 H s - 53 -0.861271 4 H s 84 -0.786980 5 Li dxy - 145 -0.775833 7 Li dyz 149 0.754966 8 H s + 10 2.734444 1 Li s 98 -1.416213 6 Li s + 14 -1.146747 1 Li s 43 -1.099715 3 H s + 150 0.911765 8 H s 33 -0.865224 2 H s + 53 -0.862132 4 H s 84 -0.786959 5 Li dxy + 145 -0.775803 7 Li dyz 149 0.754627 8 H s - Vector 74 Occ=0.000000D+00 E= 2.573999D-01 - MO Center= -4.4D-03, -1.6D-01, -9.1D-03, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.573895D-01 + MO Center= -4.3D-03, -1.6D-01, -9.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.486413 2 H s 53 2.462867 4 H s - 69 -1.549785 5 Li s 127 -1.555161 7 Li s - 42 1.169275 3 H s 149 1.046777 8 H s - 85 1.039540 5 Li dxz 143 1.034962 7 Li dxz - 131 0.706120 7 Li s 73 0.683617 5 Li s + 33 2.485930 2 H s 53 2.462377 4 H s + 69 -1.551164 5 Li s 127 -1.556517 7 Li s + 42 1.168221 3 H s 149 1.045826 8 H s + 85 1.039288 5 Li dxz 143 1.034692 7 Li dxz + 131 0.707615 7 Li s 73 0.684886 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.849328D-01 + Vector 75 Occ=0.000000D+00 E= 2.849324D-01 MO Center= -1.2D-01, 5.5D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.878522 7 Li s 14 3.828762 1 Li s - 73 -3.348291 5 Li s 32 -3.260738 2 H s - 102 3.109448 6 Li s 52 -3.038721 4 H s - 125 -1.892254 7 Li py 123 1.810238 7 Li s - 127 1.748903 7 Li s 67 -1.687685 5 Li py + 131 -3.889500 7 Li s 14 3.832293 1 Li s + 73 -3.345562 5 Li s 32 -3.263169 2 H s + 102 3.114122 6 Li s 52 -3.036493 4 H s + 125 -1.894113 7 Li py 123 1.812222 7 Li s + 127 1.757281 7 Li s 67 -1.685039 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.856480D-01 + Vector 76 Occ=0.000000D+00 E= 2.856289D-01 MO Center= 1.2D-01, -7.2D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.801939 5 Li s 69 3.612829 5 Li s - 127 -3.371443 7 Li s 131 3.202043 7 Li s - 65 1.810959 5 Li s 52 -1.770180 4 H s - 67 -1.567816 5 Li py 123 -1.539736 7 Li s - 32 1.275916 2 H s 125 1.273774 7 Li py + 73 -3.810616 5 Li s 69 3.615090 5 Li s + 127 -3.368248 7 Li s 131 3.198755 7 Li s + 65 1.811049 5 Li s 52 -1.772925 4 H s + 67 -1.569093 5 Li py 123 -1.534174 7 Li s + 32 1.267798 2 H s 125 1.268937 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.916828D-01 + Vector 77 Occ=0.000000D+00 E= 2.916671D-01 MO Center= -1.7D-02, -4.3D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.083340 1 Li s 98 -5.966720 6 Li s - 14 -2.196270 1 Li s 102 2.162542 6 Li s - 7 1.324481 1 Li px 9 1.305913 1 Li pz - 113 1.308547 6 Li dxy 95 1.285921 6 Li px - 116 1.274008 6 Li dyz 97 1.260624 6 Li pz + 10 6.081258 1 Li s 98 -5.965319 6 Li s + 14 -2.196013 1 Li s 102 2.163809 6 Li s + 7 1.322780 1 Li px 9 1.304223 1 Li pz + 113 1.308383 6 Li dxy 95 1.284240 6 Li px + 116 1.273796 6 Li dyz 97 1.258964 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.164848D-01 - MO Center= 5.7D-02, -6.0D-02, 1.1D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.164816D-01 + MO Center= 5.8D-02, -6.0D-02, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.487503 7 Li s 73 5.341751 5 Li s - 32 -4.698642 2 H s 52 4.685830 4 H s - 123 2.722894 7 Li s 65 -2.688271 5 Li s - 67 2.329435 5 Li py 125 -2.338037 7 Li py - 33 -1.989136 2 H s 53 1.974336 4 H s + 131 -5.491408 7 Li s 73 5.345572 5 Li s + 32 -4.698542 2 H s 52 4.685498 4 H s + 123 2.722949 7 Li s 65 -2.688369 5 Li s + 67 2.329627 5 Li py 125 -2.338198 7 Li py + 33 -1.991019 2 H s 53 1.976404 4 H s - Vector 79 Occ=0.000000D+00 E= 3.206110D-01 - MO Center= -1.5D-01, -6.2D-01, -9.6D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.205923D-01 + MO Center= -1.4D-01, -6.2D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.512980 7 Li s 28 -1.052547 1 Li dyz - 25 1.033940 1 Li dxy 52 -0.986349 4 H s - 116 0.988646 6 Li dyz 113 -0.949054 6 Li dxy - 32 0.928213 2 H s 87 -0.894443 5 Li dyz - 142 0.850289 7 Li dxy 24 0.829117 1 Li dxx + 131 1.484873 7 Li s 28 -1.052677 1 Li dyz + 25 1.035398 1 Li dxy 52 -0.988826 4 H s + 116 0.988964 6 Li dyz 113 -0.950415 6 Li dxy + 32 0.936181 2 H s 87 -0.893699 5 Li dyz + 142 0.853628 7 Li dxy 24 0.826573 1 Li dxx - Vector 80 Occ=0.000000D+00 E= 3.208914D-01 - MO Center= 7.5D-02, 1.3D+00, -2.3D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.208952D-01 + MO Center= 7.3D-02, 1.3D+00, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.026678 1 Li s 73 -3.932510 5 Li s - 131 -3.427505 7 Li s 102 3.003897 6 Li s - 127 -2.202516 7 Li s 43 2.164136 3 H s - 69 -2.087347 5 Li s 150 1.926875 8 H s - 42 -1.833702 3 H s 149 -1.831951 8 H s + 14 4.034856 1 Li s 73 -3.928098 5 Li s + 131 -3.446600 7 Li s 102 3.009875 6 Li s + 127 -2.202763 7 Li s 43 2.167157 3 H s + 69 -2.092928 5 Li s 150 1.929463 8 H s + 42 -1.835995 3 H s 149 -1.834128 8 H s - Vector 81 Occ=0.000000D+00 E= 3.437707D-01 - MO Center= -8.9D-03, -1.0D+00, -1.4D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.437582D-01 + MO Center= -9.0D-03, -1.0D+00, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.346895 6 Li s 14 11.152753 1 Li s - 10 -3.443874 1 Li s 98 3.291643 6 Li s - 26 -2.842591 1 Li dxz 114 2.844374 6 Li dxz - 95 -2.458862 6 Li px 7 -2.441161 1 Li px - 97 -2.416585 6 Li pz 9 -2.399333 1 Li pz + 102 -11.338261 6 Li s 14 11.144192 1 Li s + 10 -3.444474 1 Li s 98 3.292861 6 Li s + 26 -2.841817 1 Li dxz 114 2.843601 6 Li dxz + 95 -2.456524 6 Li px 7 -2.438845 1 Li px + 97 -2.414290 6 Li pz 9 -2.397061 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.555838D-01 - MO Center= -1.7D-02, 1.6D+00, 6.9D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.555750D-01 + MO Center= -1.7D-02, 1.6D+00, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.263286 7 Li s 69 4.237221 5 Li s - 123 2.912893 7 Li s 65 2.858462 5 Li s - 98 -2.297646 6 Li s 43 -2.155874 3 H s - 10 -1.988500 1 Li s 150 -1.947396 8 H s - 14 -1.539489 1 Li s 149 1.541467 8 H s + 127 4.262238 7 Li s 69 4.235800 5 Li s + 123 2.913621 7 Li s 65 2.858352 5 Li s + 98 -2.296517 6 Li s 43 -2.155245 3 H s + 10 -1.988248 1 Li s 150 -1.946598 8 H s + 14 -1.539832 1 Li s 149 1.540673 8 H s - Vector 83 Occ=0.000000D+00 E= 3.573913D-01 + Vector 83 Occ=0.000000D+00 E= 3.573919D-01 MO Center= 5.4D-02, 5.8D-01, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.856311 5 Li s 131 -4.876643 7 Li s - 32 2.107046 2 H s 52 -2.088200 4 H s - 65 -2.025513 5 Li s 123 1.944696 7 Li s - 86 1.866051 5 Li dyy 144 -1.828371 7 Li dyy - 33 1.691926 2 H s 53 -1.681202 4 H s + 73 4.857725 5 Li s 131 -4.879628 7 Li s + 32 2.104881 2 H s 52 -2.085862 4 H s + 65 -2.026615 5 Li s 123 1.944630 7 Li s + 86 1.866107 5 Li dyy 144 -1.827829 7 Li dyy + 33 1.692053 2 H s 53 -1.681412 4 H s - Vector 84 Occ=0.000000D+00 E= 3.860163D-01 + Vector 84 Occ=0.000000D+00 E= 3.860342D-01 MO Center= -5.5D-02, -1.1D+00, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.545465 6 Li s 14 15.410285 1 Li s - 15 1.995745 1 Li px 103 1.990394 6 Li px - 17 1.970893 1 Li pz 105 1.949620 6 Li pz - 7 -1.878452 1 Li px 95 -1.861066 6 Li px - 9 -1.850599 1 Li pz 97 -1.834137 6 Li pz + 102 -15.558295 6 Li s 14 15.424296 1 Li s + 15 1.998003 1 Li px 103 1.992472 6 Li px + 17 1.973103 1 Li pz 105 1.951650 6 Li pz + 7 -1.878945 1 Li px 95 -1.861452 6 Li px + 9 -1.851075 1 Li pz 97 -1.834523 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.918123D-01 + Vector 85 Occ=0.000000D+00 E= 3.918175D-01 MO Center= -2.2D-01, -7.9D-02, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.340544 5 Li s 131 -4.531781 7 Li s - 32 1.357690 2 H s 123 1.205029 7 Li s - 52 -1.174276 4 H s 125 1.082618 7 Li py - 69 -1.072880 5 Li s 75 -1.040293 5 Li py - 127 1.008779 7 Li s 144 -1.006623 7 Li dyy + 73 5.347614 5 Li s 131 -4.534826 7 Li s + 32 1.356513 2 H s 123 1.206669 7 Li s + 52 -1.171861 4 H s 125 1.083416 7 Li py + 69 -1.074181 5 Li s 75 -1.041763 5 Li py + 127 1.009367 7 Li s 144 -1.007490 7 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.920458D-01 + Vector 86 Occ=0.000000D+00 E= 3.920616D-01 MO Center= 1.4D-01, -8.7D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.605319 1 Li s 131 -4.916282 7 Li s - 73 -4.015894 5 Li s 102 3.939515 6 Li s - 6 -2.239109 1 Li s 94 -1.972339 6 Li s - 67 -1.731944 5 Li py 125 -1.556879 7 Li py - 10 -1.522341 1 Li s 98 -1.306497 6 Li s + 14 5.604192 1 Li s 131 -4.921497 7 Li s + 73 -4.012107 5 Li s 102 3.941954 6 Li s + 6 -2.238174 1 Li s 94 -1.970173 6 Li s + 67 -1.732448 5 Li py 125 -1.556403 7 Li py + 10 -1.522524 1 Li s 98 -1.305342 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.018975D-01 + Vector 87 Occ=0.000000D+00 E= 4.018905D-01 MO Center= 1.4D-01, -7.7D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.217162 6 Li s 6 2.823042 1 Li s - 69 -2.789029 5 Li s 127 -2.783348 7 Li s - 98 2.659596 6 Li s 102 -2.528536 6 Li s - 10 2.460087 1 Li s 73 1.970938 5 Li s - 131 1.952438 7 Li s 115 -1.732350 6 Li dyy + 94 3.216595 6 Li s 6 2.825729 1 Li s + 69 -2.785814 5 Li s 127 -2.780199 7 Li s + 98 2.657579 6 Li s 102 -2.530456 6 Li s + 10 2.460877 1 Li s 73 1.973580 5 Li s + 131 1.955794 7 Li s 115 -1.732011 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 4.025102D-01 + Vector 88 Occ=0.000000D+00 E= 4.025075D-01 MO Center= -4.3D-02, 5.9D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.881436 7 Li px 68 0.864814 5 Li pz - 66 0.816109 5 Li px 126 -0.812737 7 Li pz - 120 0.670785 7 Li px 64 -0.667140 5 Li pz - 122 0.596276 7 Li pz 62 -0.590032 5 Li px - 128 0.563598 7 Li px 70 -0.535503 5 Li px + 124 -0.881241 7 Li px 68 0.864620 5 Li pz + 66 0.816047 5 Li px 126 -0.812646 7 Li pz + 120 0.670686 7 Li px 64 -0.666991 5 Li pz + 122 0.596338 7 Li pz 62 -0.590161 5 Li px + 128 0.563537 7 Li px 70 -0.535497 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.081101D-01 - MO Center= -4.8D-02, -1.5D+00, -7.0D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.081182D-01 + MO Center= -4.7D-02, -1.5D+00, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.130368 1 Li s 94 -3.021523 6 Li s - 10 2.684416 1 Li s 98 -2.551854 6 Li s - 14 -2.331535 1 Li s 102 2.256910 6 Li s - 24 -1.684368 1 Li dxx 29 -1.677658 1 Li dzz - 27 -1.646653 1 Li dyy 112 1.620671 6 Li dxx + 6 3.129589 1 Li s 94 -3.024403 6 Li s + 10 2.683147 1 Li s 98 -2.552871 6 Li s + 14 -2.337112 1 Li s 102 2.265676 6 Li s + 24 -1.683413 1 Li dxx 29 -1.676701 1 Li dzz + 27 -1.645914 1 Li dyy 112 1.621442 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.173964D-01 + Vector 90 Occ=0.000000D+00 E= 4.174140D-01 MO Center= -4.2D-02, -9.1D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.911265 2 H s 52 -3.900621 4 H s - 97 -1.938234 6 Li pz 9 -1.921373 1 Li pz - 95 1.904405 6 Li px 7 1.883183 1 Li px - 131 -1.790469 7 Li s 73 1.747153 5 Li s - 29 -0.891680 1 Li dzz 24 0.884766 1 Li dxx + 32 3.911681 2 H s 52 -3.901034 4 H s + 97 -1.937758 6 Li pz 9 -1.921139 1 Li pz + 95 1.903939 6 Li px 7 1.882906 1 Li px + 131 -1.794947 7 Li s 73 1.750771 5 Li s + 29 -0.891524 1 Li dzz 24 0.884656 1 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.271630D-01 - MO Center= 6.4D-04, -9.8D-01, -1.8D-03, r^2= 9.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.271597D-01 + MO Center= 1.3D-03, -9.8D-01, -1.2D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.840855 6 Li s 73 -2.304386 5 Li s - 131 -2.281329 7 Li s 69 2.257481 5 Li s - 127 2.256553 7 Li s 14 1.762758 1 Li s - 52 1.480931 4 H s 32 1.447189 2 H s - 98 -1.410486 6 Li s 10 -1.251623 1 Li s + 102 2.837030 6 Li s 73 -2.308890 5 Li s + 131 -2.286568 7 Li s 69 2.259567 5 Li s + 127 2.258714 7 Li s 14 1.776571 1 Li s + 52 1.482037 4 H s 32 1.448268 2 H s + 98 -1.410291 6 Li s 10 -1.255775 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.296103D-01 - MO Center= 2.0D-02, 1.6D+00, 2.4D-02, r^2= 8.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.296583D-01 + MO Center= 1.9D-02, 1.6D+00, 2.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.089720 3 H s 149 -4.083239 8 H s - 43 -3.446770 3 H s 14 3.151610 1 Li s - 150 3.114372 8 H s 102 -2.919381 6 Li s - 10 -1.255406 1 Li s 6 -1.204471 1 Li s - 41 -0.979349 3 H s 148 0.957768 8 H s + 42 4.091190 3 H s 149 -4.082795 8 H s + 43 -3.444732 3 H s 14 3.144362 1 Li s + 150 3.115535 8 H s 102 -2.925264 6 Li s + 10 -1.249370 1 Li s 6 -1.202954 1 Li s + 41 -0.979334 3 H s 148 0.957661 8 H s - Vector 93 Occ=0.000000D+00 E= 4.512525D-01 + Vector 93 Occ=0.000000D+00 E= 4.512538D-01 MO Center= -4.6D-01, 1.8D-01, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.979572 6 Li s 14 -4.135120 1 Li s - 8 1.814983 1 Li py 43 1.673831 3 H s - 42 -1.573624 3 H s 26 -1.457292 1 Li dxz - 150 -1.319594 8 H s 66 1.215284 5 Li px - 126 1.207008 7 Li pz 114 1.128729 6 Li dxz + 102 4.964228 6 Li s 14 -4.113812 1 Li s + 8 1.811854 1 Li py 43 1.670795 3 H s + 42 -1.574989 3 H s 26 -1.452408 1 Li dxz + 150 -1.313818 8 H s 66 1.215733 5 Li px + 126 1.207624 7 Li pz 114 1.120684 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.559240D-01 - MO Center= 4.2D-01, 3.7D-01, 4.2D-01, r^2= 8.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.558883D-01 + MO Center= 4.3D-01, 3.6D-01, 4.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.110432 1 Li s 102 -2.371158 6 Li s - 52 1.890078 4 H s 32 1.850856 2 H s - 65 1.536065 5 Li s 123 1.540377 7 Li s - 96 1.415725 6 Li py 149 -1.288999 8 H s - 86 -1.278400 5 Li dyy 144 -1.266043 7 Li dyy + 14 3.139978 1 Li s 102 -2.407435 6 Li s + 52 1.883690 4 H s 32 1.844663 2 H s + 65 1.527988 5 Li s 123 1.532337 7 Li s + 96 1.420804 6 Li py 149 -1.297045 8 H s + 86 -1.272301 5 Li dyy 144 -1.260032 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.674082D-01 - MO Center= -1.4D-02, -1.0D+00, -5.9D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.674255D-01 + MO Center= -1.4D-02, -1.0D+00, -5.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.396678 2 H s 53 4.377039 4 H s - 32 -3.727671 2 H s 52 -3.672658 4 H s - 127 -1.924209 7 Li s 69 -1.911112 5 Li s - 14 1.743716 1 Li s 102 1.587880 6 Li s - 73 -1.493261 5 Li s 131 -1.477326 7 Li s + 33 4.396696 2 H s 53 4.377050 4 H s + 32 -3.727164 2 H s 52 -3.672114 4 H s + 127 -1.924307 7 Li s 69 -1.911242 5 Li s + 14 1.743061 1 Li s 102 1.589795 6 Li s + 73 -1.493687 5 Li s 131 -1.478067 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.811652D-01 + Vector 96 Occ=0.000000D+00 E= 4.811874D-01 MO Center= 9.5D-02, -1.1D+00, 7.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.278305 2 H s 52 -3.289344 4 H s - 53 2.862254 4 H s 33 -2.815515 2 H s - 67 -1.676308 5 Li py 125 1.679593 7 Li py - 86 1.538146 5 Li dyy 144 -1.544097 7 Li dyy - 69 -1.458794 5 Li s 127 1.430598 7 Li s + 32 3.278739 2 H s 52 -3.289877 4 H s + 53 2.861764 4 H s 33 -2.814961 2 H s + 67 -1.676650 5 Li py 125 1.679900 7 Li py + 86 1.538468 5 Li dyy 144 -1.544377 7 Li dyy + 69 -1.458754 5 Li s 127 1.430501 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.862358D-01 + Vector 97 Occ=0.000000D+00 E= 4.862506D-01 MO Center= -1.5D-01, -1.1D+00, -1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.897649 1 Li pz 7 1.863119 1 Li px - 97 1.677870 6 Li pz 95 -1.655505 6 Li px - 28 -1.057033 1 Li dyz 25 1.046165 1 Li dxy - 66 1.024995 5 Li px 126 -1.016610 7 Li pz - 84 -0.904513 5 Li dxy 145 0.890539 7 Li dyz + 9 -1.896731 1 Li pz 7 1.862238 1 Li px + 97 1.677766 6 Li pz 95 -1.655380 6 Li px + 28 -1.056270 1 Li dyz 25 1.045417 1 Li dxy + 66 1.024367 5 Li px 126 -1.015964 7 Li pz + 84 -0.904013 5 Li dxy 145 0.890036 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.158197D-01 + Vector 98 Occ=0.000000D+00 E= 5.158342D-01 MO Center= -2.2D-02, -4.1D-01, -2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.802111 6 Li s 14 8.742117 1 Li s - 7 -3.724117 1 Li px 95 -3.729677 6 Li px - 9 -3.663262 1 Li pz 97 -3.662458 6 Li pz - 112 3.205848 6 Li dxx 24 -3.184522 1 Li dxx - 117 3.163705 6 Li dzz 29 -3.145427 1 Li dzz + 102 -8.808239 6 Li s 14 8.748262 1 Li s + 7 -3.723518 1 Li px 95 -3.728989 6 Li px + 9 -3.662662 1 Li pz 97 -3.661763 6 Li pz + 112 3.205474 6 Li dxx 24 -3.184276 1 Li dxx + 117 3.163334 6 Li dzz 29 -3.145185 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.607053D-01 + MO Center= -3.2D-03, 3.7D-01, -2.8D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.535329 5 Li s 131 -3.520899 7 Li s + 65 2.249206 5 Li s 123 -2.247273 7 Li s + 33 -1.908982 2 H s 53 1.899597 4 H s + 67 1.738988 5 Li py 125 -1.714786 7 Li py + 86 -1.608778 5 Li dyy 144 1.587569 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.573274D-01 + MO Center= 5.4D-03, -2.6D-01, 5.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124202 6 Li s 6 3.027791 1 Li s + 33 2.039923 2 H s 53 2.028748 4 H s + 102 1.841058 6 Li s 73 -1.529034 5 Li s + 14 1.515818 1 Li s 131 -1.518533 7 Li s + 112 -1.490449 6 Li dxx 117 -1.490867 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.769294D-01 + MO Center= 2.6D-02, 1.0D+00, 3.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.133726 5 Li s 123 -2.143216 7 Li s + 32 2.044196 2 H s 52 -2.028006 4 H s + 88 -1.116625 5 Li dzz 141 1.109286 7 Li dxx + 73 1.059846 5 Li s 131 -1.062305 7 Li s + 146 1.057477 7 Li dzz 83 -1.045812 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.597963D-01 + MO Center= -8.4D-03, -5.0D-01, -9.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.332024 2 H s 52 -2.340035 4 H s + 123 1.734504 7 Li s 65 -1.712891 5 Li s + 141 -0.970982 7 Li dxx 88 0.962665 5 Li dzz + 146 -0.963167 7 Li dzz 83 0.934618 5 Li dxx + 131 0.936556 7 Li s 73 -0.918649 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.706146D-01 + MO Center= -4.0D-02, 5.2D-01, -4.5D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.391321 6 Li s 73 -2.788576 5 Li s + 131 -2.765097 7 Li s 6 2.422494 1 Li s + 126 -2.236008 7 Li pz 66 -2.205495 5 Li px + 14 2.181865 1 Li s 68 2.151244 5 Li pz + 8 -2.131560 1 Li py 124 2.106175 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.835939D-01 + MO Center= 3.0D-02, -6.0D-01, 3.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.476429 1 Li s 102 -2.183303 6 Li s + 94 2.142138 6 Li s 7 -1.606535 1 Li px + 9 -1.591859 1 Li pz 98 -1.411405 6 Li s + 150 1.191343 8 H s 73 -1.148963 5 Li s + 131 -1.135850 7 Li s 115 -1.112370 6 Li dyy + + Vector 105 Occ=0.000000D+00 E= 7.875280D-01 + MO Center= -1.6D-02, -1.0D+00, -2.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.882478 1 Li dxx 29 -0.857537 1 Li dzz + 112 0.848655 6 Li dxx 7 0.835711 1 Li px + 117 -0.837292 6 Li dzz 9 -0.823371 1 Li pz + 97 0.798538 6 Li pz 95 -0.788716 6 Li px + 37 -0.648143 2 H px 57 0.650240 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.168285D-01 + MO Center= 4.0D-02, 1.4D+00, 4.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.286931 2 H s 52 1.271735 4 H s + 6 -0.976601 1 Li s 94 -0.967047 6 Li s + 42 -0.776175 3 H s 149 -0.772817 8 H s + 41 0.761610 3 H s 148 0.754628 8 H s + 65 -0.739676 5 Li s 123 -0.724904 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.760675D-01 + MO Center= -6.2D-02, 1.2D-01, -8.5D-04, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.793747 2 H s 52 -2.775744 4 H s + 123 -2.342550 7 Li s 65 2.267483 5 Li s + 125 1.057226 7 Li py 67 -1.031276 5 Li py + 53 0.825348 4 H s 33 -0.809745 2 H s + 38 0.764382 2 H py 145 -0.765534 7 Li dyz + + Vector 108 Occ=0.000000D+00 E= 8.782497D-01 + MO Center= 8.1D-02, 1.4D+00, 1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.487114 2 H s 52 -1.477989 4 H s + 123 -1.184181 7 Li s 65 1.149323 5 Li s + 156 0.791885 8 H pz 154 -0.781272 8 H px + 49 -0.751706 3 H pz 47 0.741129 3 H px + 124 -0.658094 7 Li px 68 0.644670 5 Li pz + + Vector 109 Occ=0.000000D+00 E= 8.861517D-01 + MO Center= 4.0D-02, -5.2D-01, -3.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.961036 5 Li s 123 1.851102 7 Li s + 102 0.970293 6 Li s 67 -0.750589 5 Li py + 125 -0.690245 7 Li py 83 -0.592030 5 Li dxx + 88 -0.584042 5 Li dzz 73 -0.574757 5 Li s + 141 -0.560453 7 Li dxx 146 -0.563044 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 9.012204D-01 + MO Center= 2.2D-02, 1.2D+00, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.821658 6 Li s 14 4.543894 1 Li s + 7 -1.672998 1 Li px 9 -1.649369 1 Li pz + 95 -1.645823 6 Li px 97 -1.615090 6 Li pz + 48 -1.082578 3 H py 26 -1.048932 1 Li dxz + 155 1.046490 8 H py 42 1.022359 3 H s + + Vector 111 Occ=0.000000D+00 E= 9.293255D-01 + MO Center= 2.6D-02, -9.9D-02, 1.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.234889 2 H s 52 3.248120 4 H s + 65 -1.623701 5 Li s 123 -1.597707 7 Li s + 149 1.022185 8 H s 14 -0.911916 1 Li s + 42 0.902394 3 H s 69 0.792552 5 Li s + 127 0.793508 7 Li s 95 0.709150 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.147159D+00 + MO Center= -4.5D-02, 2.0D-01, -2.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.857357 5 Li dxy 139 -0.846887 7 Li dyz + 84 -0.706170 5 Li dxy 145 0.695736 7 Li dyz + 136 -0.680493 7 Li dxy 81 0.661967 5 Li dyz + 142 0.559124 7 Li dxy 87 -0.545110 5 Li dyz + 9 -0.528997 1 Li pz 7 0.519857 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.151694D+00 + MO Center= -5.0D-02, -1.9D-01, -6.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.233462 1 Li s 98 -2.057405 6 Li s + 102 -1.000503 6 Li s 14 0.903345 1 Li s + 78 0.701951 5 Li dxy 139 0.673936 7 Li dyz + 136 0.662714 7 Li dxy 81 0.658151 5 Li dyz + 11 0.571485 1 Li px 13 0.561716 1 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.153194D+00 + MO Center= -3.9D-02, 3.3D-01, -2.8D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.426349 5 Li s 123 -1.408257 7 Li s + 81 0.911816 5 Li dyz 136 -0.897461 7 Li dxy + 69 0.802312 5 Li s 127 -0.788671 7 Li s + 87 -0.733100 5 Li dyz 142 0.719505 7 Li dxy + 144 0.619836 7 Li dyy 86 -0.616569 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.159677D+00 + MO Center= -1.9D-02, 6.6D-01, 7.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.686912 7 Li dxx 82 0.674015 5 Li dzz + 139 -0.605820 7 Li dyz 78 0.582170 5 Li dxy + 140 0.523546 7 Li dzz 77 -0.514104 5 Li dxx + 146 -0.407717 7 Li dzz 83 0.401085 5 Li dxx + 141 0.314678 7 Li dxx 136 -0.308776 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.164647D+00 + MO Center= 3.9D-02, 7.1D-01, -3.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.000361 3 H s 148 -1.974750 8 H s + 94 -1.018072 6 Li s 154 0.938274 8 H px + 102 -0.927384 6 Li s 156 0.926816 8 H pz + 47 0.912674 3 H px 49 0.895897 3 H pz + 6 0.873637 1 Li s 10 0.836670 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.178465D+00 + MO Center= -5.2D-02, -5.9D-01, -2.1D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.034642 6 Li s 33 -1.992412 2 H s + 14 -1.843436 1 Li s 73 1.852121 5 Li s + 10 1.817360 1 Li s 53 -1.804952 4 H s + 102 -1.727814 6 Li s 131 1.637583 7 Li s + 69 -0.717047 5 Li s 96 0.561318 6 Li py + + Vector 118 Occ=0.000000D+00 E= 1.179533D+00 + MO Center= -5.1D-02, -2.4D-01, -7.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.116182 7 Li s 65 2.105190 5 Li s + 131 1.715686 7 Li s 127 -1.607541 7 Li s + 53 -1.506246 4 H s 69 1.505977 5 Li s + 73 -1.492456 5 Li s 33 1.274188 2 H s + 137 -0.944762 7 Li dxz 79 0.915623 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.198680D+00 + MO Center= 5.5D-02, 3.5D-01, 2.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.310106 5 Li s 127 2.288104 7 Li s + 65 1.629759 5 Li s 123 1.621059 7 Li s + 79 1.214860 5 Li dxz 137 1.203409 7 Li dxz + 10 -0.985834 1 Li s 98 -0.920692 6 Li s + 43 -0.831941 3 H s 85 -0.779724 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.198945D+00 + MO Center= -2.9D-01, -7.7D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.937231 6 Li s 6 -0.944476 1 Li s + 14 -0.938830 1 Li s 115 -0.943252 6 Li dyy + 27 0.871072 1 Li dyy 98 0.842962 6 Li s + 65 -0.741876 5 Li s 123 -0.739846 7 Li s + 69 -0.682370 5 Li s 127 -0.679669 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.199526D+00 + MO Center= 2.4D-02, -1.3D+00, 2.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.914455 6 Li dyz 107 -0.902687 6 Li dxy + 22 -0.890395 1 Li dyz 19 0.872720 1 Li dxy + 113 0.825032 6 Li dxy 116 -0.816453 6 Li dyz + 25 -0.782851 1 Li dxy 28 0.786708 1 Li dyz + 9 0.465604 1 Li pz 7 -0.463086 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.204355D+00 + MO Center= 9.9D-02, -5.7D-01, 1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.990257 1 Li s 123 -1.529067 7 Li s + 65 -1.518933 5 Li s 69 -1.139456 5 Li s + 127 -1.136982 7 Li s 33 0.891351 2 H s + 53 0.864831 4 H s 10 0.851768 1 Li s + 109 -0.705021 6 Li dyy 29 -0.692397 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.221454D+00 + MO Center= -2.6D-02, 1.1D-01, -3.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.111032 4 H s 33 1.090017 2 H s + 79 -1.044375 5 Li dxz 137 1.044046 7 Li dxz + 85 0.946093 5 Li dxz 143 -0.949946 7 Li dxz + 68 -0.366507 5 Li pz 124 0.364944 7 Li px + 19 0.362581 1 Li dxy 22 -0.360040 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.225114D+00 + MO Center= 7.7D-03, -1.3D+00, -1.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.396836 1 Li s 94 -3.376202 6 Li s + 98 -1.854195 6 Li s 10 1.836007 1 Li s + 14 -1.579399 1 Li s 102 1.555819 6 Li s + 26 1.497591 1 Li dxz 114 -1.495542 6 Li dxz + 108 1.348813 6 Li dxz 20 -1.328481 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.250050D+00 + MO Center= -5.3D-01, -5.9D-01, -5.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.519120 1 Li s 102 2.227418 6 Li s + 123 1.536025 7 Li s 65 1.518300 5 Li s + 14 -1.361038 1 Li s 19 -1.003847 1 Li dxy + 22 -0.990719 1 Li dyz 24 -0.892236 1 Li dxx + 29 -0.888402 1 Li dzz 27 -0.825945 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.250925D+00 + MO Center= 5.9D-01, -6.2D-01, 5.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.886264 6 Li s 14 2.196091 1 Li s + 123 1.587505 7 Li s 65 1.566368 5 Li s + 102 -1.124819 6 Li s 117 -1.084061 6 Li dzz + 112 -1.077983 6 Li dxx 107 1.015411 6 Li dxy + 110 0.991578 6 Li dyz 115 -0.922174 6 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.296733D+00 + MO Center= 2.4D-01, -4.8D-01, 2.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.383737 5 Li s 123 -4.331962 7 Li s + 83 -1.726963 5 Li dxx 146 1.715618 7 Li dzz + 88 -1.678013 5 Li dzz 141 1.664591 7 Li dxx + 86 -1.616694 5 Li dyy 144 1.599204 7 Li dyy + 80 -1.112989 5 Li dyy 138 1.096236 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.301923D+00 + MO Center= -2.9D-01, -9.6D-01, -2.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.218765 7 Li s 65 1.151729 5 Li s + 19 -0.590745 1 Li dxy 22 0.590476 1 Li dyz + 23 0.582727 1 Li dzz 18 -0.574315 1 Li dxx + 141 0.566139 7 Li dxx 88 -0.542634 5 Li dzz + 106 -0.451372 6 Li dxx 111 0.451059 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.309386D+00 + MO Center= -1.7D-02, -7.8D-01, -2.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.679907 7 Li s 65 3.657776 5 Li s + 6 2.434230 1 Li s 94 2.431539 6 Li s + 141 -1.167885 7 Li dxx 83 -1.161487 5 Li dxx + 88 -1.159886 5 Li dzz 146 -1.163589 7 Li dzz + 144 -1.133644 7 Li dyy 86 -1.122741 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.347637D+00 + MO Center= 8.7D-02, 1.8D+00, 9.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.139177 3 H s 148 -5.113749 8 H s + 154 2.529985 8 H px 47 2.503557 3 H px + 102 -2.498384 6 Li s 156 2.492986 8 H pz + 49 2.465016 3 H pz 14 2.060550 1 Li s + 42 1.871428 3 H s 149 -1.781110 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.355449D+00 + MO Center= 1.3D-02, -8.6D-01, 1.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.707552 5 Li s 131 -0.695014 7 Li s + 111 0.582233 6 Li dzz 106 -0.578844 6 Li dxx + 33 -0.575861 2 H s 53 0.574302 4 H s + 18 0.555679 1 Li dxx 23 -0.554145 1 Li dzz + 138 0.449714 7 Li dyy 80 -0.444080 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.370208D+00 + MO Center= -5.1D-02, -3.4D-01, -5.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.933641 1 Li s 73 -1.581753 5 Li s + 131 -1.575380 7 Li s 8 -1.261215 1 Li py + 69 1.249297 5 Li s 127 1.247689 7 Li s + 102 1.238955 6 Li s 6 -1.205495 1 Li s + 10 -1.207887 1 Li s 96 -1.193017 6 Li py + + Vector 133 Occ=0.000000D+00 E= 1.515576D+00 + MO Center= -8.6D-02, -2.8D-01, -7.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.556861 7 Li s 6 11.475467 1 Li s + 65 11.516452 5 Li s 94 9.974121 6 Li s + 86 -3.833987 5 Li dyy 144 -3.845234 7 Li dyy + 141 -3.809877 7 Li dxx 83 -3.790504 5 Li dxx + 88 -3.800684 5 Li dzz 146 -3.808707 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.537839D+00 + MO Center= -1.0D-02, 8.2D-01, -2.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.205607 5 Li s 123 -16.220150 7 Li s + 86 -5.499062 5 Li dyy 144 5.497377 7 Li dyy + 83 -5.352727 5 Li dxx 88 -5.342414 5 Li dzz + 141 5.344221 7 Li dxx 146 5.367783 7 Li dzz + 61 -2.779101 5 Li s 119 2.781615 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.592601D+00 + MO Center= -7.5D-01, -6.3D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.100724 1 Li s 65 -10.558021 5 Li s + 123 -10.488969 7 Li s 24 -6.872266 1 Li dxx + 29 -6.867294 1 Li dzz 27 -6.801476 1 Li dyy + 94 4.299769 6 Li s 83 3.940381 5 Li dxx + 146 3.929377 7 Li dzz 88 3.830109 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.593560D+00 + MO Center= 7.7D-01, -1.3D+00, 7.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.331322 6 Li s 6 -8.726775 1 Li s + 112 -7.700177 6 Li dxx 117 -7.681584 6 Li dzz + 115 -7.393938 6 Li dyy 65 -4.542365 5 Li s + 123 -4.529882 7 Li s 90 -3.769026 6 Li s + 109 -3.639330 6 Li dyy 106 -3.583331 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.229394D+00 + MO Center= 6.5D-02, 2.1D+00, 7.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.019746 3 H s 148 -4.014060 8 H s + 42 -2.098319 3 H s 149 2.053536 8 H s + 43 1.749794 3 H s 150 -1.686785 8 H s + 102 1.660326 6 Li s 14 -1.427694 1 Li s + 40 -1.147716 3 H s 147 1.143409 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.337766D+00 + MO Center= 5.9D-02, 1.8D+00, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.658436 5 Li s 127 1.656486 7 Li s + 148 -1.537325 8 H s 41 -1.477612 3 H s + 14 -1.456551 1 Li s 73 1.402172 5 Li s + 131 1.399376 7 Li s 43 -1.361813 3 H s + 42 1.338307 3 H s 65 1.320031 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.399820D+00 + MO Center= 2.9D-02, -1.0D+00, -7.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.948362 4 H s 32 2.846968 2 H s + 51 2.020856 4 H s 31 -1.940086 2 H s + 53 1.534208 4 H s 33 -1.449182 2 H s + 50 -1.186990 4 H s 30 1.139336 2 H s + 131 -0.917362 7 Li s 73 0.900019 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.401738D+00 + MO Center= -5.7D-02, -7.0D-01, 3.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.558429 2 H s 52 2.427758 4 H s + 31 -1.937205 2 H s 33 -1.944240 2 H s + 53 -1.879745 4 H s 51 -1.850239 4 H s + 30 1.138854 2 H s 50 1.088098 4 H s + 98 0.728570 6 Li s 94 0.724089 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.241897D+00 + MO Center= 6.4D-02, 2.0D+00, 7.4D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.859461 5 Li s 123 0.859000 7 Li s + 148 0.761595 8 H s 41 0.742768 3 H s + 69 -0.566622 5 Li s 127 -0.565497 7 Li s + 44 0.516504 3 H px 46 0.509338 3 H pz + 151 -0.504910 8 H px 153 -0.496688 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.426074D+00 + MO Center= 6.3D-02, 2.0D+00, 7.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.626996 3 H pz 153 -0.626453 8 H pz + 44 0.617575 3 H px 151 0.617386 8 H px + 49 0.420019 3 H pz 156 0.418299 8 H pz + 47 -0.413548 3 H px 154 -0.412188 8 H px + 32 -0.271601 2 H s 52 0.270375 4 H s + + Vector 143 Occ=0.000000D+00 E= 3.462507D+00 + MO Center= 6.2D-02, 1.9D+00, 7.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.011124 1 Li s 42 -0.889753 3 H s + 73 -0.892398 5 Li s 131 -0.889264 7 Li s + 45 -0.856469 3 H py 152 -0.846549 8 H py + 149 -0.829299 8 H s 102 0.736375 6 Li s + 126 -0.679481 7 Li pz 66 -0.668688 5 Li px + + Vector 144 Occ=0.000000D+00 E= 3.792161D+00 + MO Center= -1.6D-02, -9.7D-01, -2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.365684 2 H s 52 -1.365591 4 H s + 35 -0.565743 2 H py 65 0.565304 5 Li s + 55 0.560335 4 H py 123 -0.556188 7 Li s + 56 0.511517 4 H pz 34 -0.501618 2 H px + 36 0.476454 2 H pz 54 -0.474352 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.804060D+00 + MO Center= 4.2D-04, -4.5D-01, -1.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.256046 1 Li s 102 -1.191928 6 Li s + 94 1.053661 6 Li s 6 -0.993820 1 Li s + 98 -0.649637 6 Li s 10 0.629733 1 Li s + 34 0.571745 2 H px 54 0.566109 4 H px + 56 0.565905 4 H pz 36 0.555048 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.848304D+00 + MO Center= 3.5D-02, 9.4D-01, 4.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.519157 3 H pz 153 0.519627 8 H pz + 44 0.511229 3 H px 151 -0.511859 8 H px + 49 0.408239 3 H pz 156 -0.409236 8 H pz + 47 -0.402254 3 H px 154 0.402822 8 H px + 34 0.395421 2 H px 56 -0.388937 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.865853D+00 + MO Center= 4.9D-03, 6.2D-02, 2.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.576361 2 H pz 54 -0.516336 4 H px + 56 -0.500598 4 H pz 34 0.450384 2 H px + 39 -0.447506 2 H pz 57 0.399846 4 H px + 59 0.389405 4 H pz 151 0.387840 8 H px + 153 -0.387945 8 H pz 46 0.384260 3 H pz + + Vector 148 Occ=0.000000D+00 E= 3.866324D+00 + MO Center= -1.3D-02, -8.7D-01, -3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.460606 2 H s 52 1.466743 4 H s + 123 -1.240753 7 Li s 65 -1.230523 5 Li s + 35 -0.823965 2 H py 55 -0.817850 4 H py + 38 0.674945 2 H py 58 0.670222 4 H py + 94 -0.586849 6 Li s 6 -0.574800 1 Li s + + Vector 149 Occ=0.000000D+00 E= 3.894690D+00 + MO Center= 5.3D-02, 1.4D+00, 6.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.074034 1 Li s 102 -2.073436 6 Li s + 152 -0.838618 8 H py 45 0.801528 3 H py + 94 -0.745644 6 Li s 95 -0.734829 6 Li px + 97 -0.716959 6 Li pz 6 0.704922 1 Li s + 7 -0.705054 1 Li px 9 -0.696686 1 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.909374D+00 + MO Center= -1.1D-02, -1.0D+00, -3.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.731581 4 H py 35 0.725506 2 H py + 58 0.637747 4 H py 38 -0.632179 2 H py + 67 0.455498 5 Li py 125 -0.449135 7 Li py + 56 0.431143 4 H pz 34 -0.420594 2 H px + 36 0.388911 2 H pz 54 -0.379181 4 H px + + Vector 151 Occ=0.000000D+00 E= 3.958629D+00 + MO Center= -2.3D-02, -1.1D+00, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608896 1 Li s 56 0.596117 4 H pz + 34 0.591821 2 H px 36 -0.590505 2 H pz + 54 -0.573961 4 H px 94 0.567727 6 Li s + 59 -0.526793 4 H pz 37 -0.522961 2 H px + 39 0.522551 2 H pz 57 0.508054 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.326134D+00 + MO Center= -5.1D-02, 7.3D-01, 3.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.314070 7 Li s 65 3.236059 5 Li s + 118 1.168204 7 Li s 60 -1.140255 5 Li s + 119 -0.924725 7 Li s 61 0.902453 5 Li s + 144 0.848504 7 Li dyy 141 0.840828 7 Li dxx + 146 0.843337 7 Li dzz 83 -0.824885 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.335965D+00 + MO Center= 7.8D-02, 6.4D-01, 1.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.126623 5 Li s 123 3.047956 7 Li s + 60 -1.143964 5 Li s 118 -1.115689 7 Li s + 61 0.924462 5 Li s 119 0.901798 7 Li s + 94 0.833838 6 Li s 86 -0.779637 5 Li dyy + 144 -0.760397 7 Li dyy 88 -0.737299 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.339554D+00 + MO Center= -9.1D-02, -1.4D+00, -9.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.380277 1 Li s 94 -3.234755 6 Li s + 1 -1.160043 1 Li s 89 1.090280 6 Li s + 2 0.907115 1 Li s 27 -0.871952 1 Li dyy + 24 -0.847422 1 Li dxx 29 -0.848897 1 Li dzz + 90 -0.846593 6 Li s 115 0.807570 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.398209D+00 + MO Center= -7.7D-03, -1.3D+00, -1.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.118241 6 Li s 6 3.047798 1 Li s + 89 -1.123804 6 Li s 1 -1.105719 1 Li s + 90 0.903371 6 Li s 2 0.892660 1 Li s + 112 -0.805731 6 Li dxx 117 -0.805885 6 Li dzz + 24 -0.779900 1 Li dxx 29 -0.779665 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.571339D+00 + MO Center= 6.4D-02, 2.1D+00, 7.5D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.194413 3 H s 149 -1.193972 8 H s + 148 -1.175131 8 H s 41 1.168910 3 H s + 102 -1.010009 6 Li s 14 0.966990 1 Li s + 47 0.933624 3 H px 154 0.937194 8 H px + 49 0.919281 3 H pz 156 0.923376 8 H pz DFT Final Beta Molecular Orbital Analysis @@ -40884,952 +64011,1559 @@ task dft frequencies numerical MO Center= -1.7D+00, 7.3D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587179 7 Li s 119 0.436279 7 Li s + 118 0.587179 7 Li s 119 0.436281 7 Li s + 123 0.084714 7 Li s 144 -0.036500 7 Li dyy + 141 -0.036160 7 Li dxx 146 -0.036263 7 Li dzz + 73 0.027020 5 Li s 127 0.026335 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787200D+00 + Vector 2 Occ=1.000000D+00 E=-1.787201D+00 MO Center= 1.7D+00, 7.5D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587177 5 Li s 61 0.436273 5 Li s + 60 0.587177 5 Li s 61 0.436275 5 Li s + 65 0.084731 5 Li s 86 -0.036554 5 Li dyy + 83 -0.036196 5 Li dxx 88 -0.036218 5 Li dzz + 131 0.027347 7 Li s 69 0.026295 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764181D+00 - MO Center= 8.0D-01, -1.4D+00, 7.8D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-1.764177D+00 + MO Center= 7.2D-01, -1.4D+00, 7.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.544900 6 Li s 90 0.402809 6 Li s - 1 0.218896 1 Li s 2 0.162034 1 Li s + 89 0.532888 6 Li s 90 0.393947 6 Li s + 1 0.246692 1 Li s 2 0.182564 1 Li s + 94 0.092555 6 Li s 6 0.043444 1 Li s + 112 -0.038966 6 Li dxx 115 -0.039037 6 Li dyy + 117 -0.038944 6 Li dzz 102 -0.025329 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764052D+00 - MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-1.764060D+00 + MO Center= -7.7D-01, -1.4D+00, -7.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.544976 1 Li s 2 0.402535 1 Li s - 89 -0.219021 6 Li s 90 -0.161569 6 Li s + 1 0.532970 1 Li s 2 0.393651 1 Li s + 89 -0.246812 6 Li s 90 -0.182116 6 Li s + 6 0.092082 1 Li s 94 -0.041944 6 Li s + 24 -0.041010 1 Li dxx 29 -0.040936 1 Li dzz + 27 -0.038573 1 Li dyy 10 0.029227 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.123469D-01 + Vector 5 Occ=1.000000D+00 E=-4.123659D-01 MO Center= 6.3D-02, 2.0D+00, 7.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243320 3 H s 148 0.241845 8 H s - 42 0.190983 3 H s 149 0.190161 8 H s - 40 0.177098 3 H s 147 0.176949 8 H s + 41 0.243324 3 H s 148 0.241843 8 H s + 42 0.190971 3 H s 149 0.190136 8 H s + 40 0.177123 3 H s 147 0.176972 8 H s + 14 -0.083602 1 Li s 73 0.082843 5 Li s + 131 0.082383 7 Li s 102 -0.078616 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.841944D-01 + Vector 6 Occ=1.000000D+00 E=-2.841913D-01 MO Center= -1.8D-02, -9.7D-01, -2.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261963 2 H s 52 0.261388 4 H s - 6 0.177528 1 Li s 94 0.175767 6 Li s - 31 0.174790 2 H s 51 0.174572 4 H s + 32 0.261980 2 H s 52 0.261407 4 H s + 6 0.177537 1 Li s 94 0.175752 6 Li s + 31 0.174792 2 H s 51 0.174575 4 H s + 65 0.120725 5 Li s 123 0.120604 7 Li s + 30 0.116454 2 H s 50 0.116327 4 H s - Vector 7 Occ=1.000000D+00 E=-2.534880D-01 + Vector 7 Occ=1.000000D+00 E=-2.534837D-01 MO Center= -1.5D-02, -9.6D-01, -2.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312626 2 H s 52 -0.312596 4 H s - 31 0.196696 2 H s 51 -0.196879 4 H s - 65 -0.158366 5 Li s 123 0.158178 7 Li s + 32 0.312639 2 H s 52 -0.312607 4 H s + 31 0.196699 2 H s 51 -0.196881 4 H s + 65 -0.158361 5 Li s 123 0.158174 7 Li s + 30 0.127607 2 H s 50 -0.127739 4 H s + 61 0.061606 5 Li s 119 -0.061512 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.589601D-01 + Vector 8 Occ=0.000000D+00 E=-1.589602D-01 MO Center= -2.2D-01, 1.7D+00, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.503302 7 Li s 69 0.461967 5 Li s - 123 -0.334007 7 Li s 65 0.304702 5 Li s - 125 -0.184503 7 Li py 67 0.172543 5 Li py + 127 -0.503062 7 Li s 69 0.461731 5 Li s + 123 -0.334102 7 Li s 65 0.304758 5 Li s + 125 -0.184497 7 Li py 67 0.172524 5 Li py + 131 -0.128687 7 Li s 73 0.125206 5 Li s + 126 -0.116184 7 Li pz 124 0.110899 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.579698D-01 + Vector 9 Occ=0.000000D+00 E=-1.579697D-01 MO Center= 2.0D-01, 1.5D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.450706 5 Li s 127 0.402624 7 Li s - 65 0.306209 5 Li s 123 0.275201 7 Li s + 69 0.450348 5 Li s 127 0.402246 7 Li s + 65 0.306340 5 Li s 123 0.275294 7 Li s + 67 0.140936 5 Li py 125 0.122175 7 Li py + 68 -0.121046 5 Li pz 66 0.117843 5 Li px + 124 -0.109723 7 Li px 126 0.110013 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.440049D-01 - MO Center= 6.6D-02, -8.5D-01, 6.2D-02, r^2= 1.5D+01 + Vector 10 Occ=0.000000D+00 E=-1.439955D-01 + MO Center= 6.4D-02, -8.5D-01, 6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.376718 3 H s 150 -0.374391 8 H s - 98 -0.331890 6 Li s 10 0.310333 1 Li s - 94 -0.263214 6 Li s 6 0.261359 1 Li s - 102 -0.246332 6 Li s 14 0.224895 1 Li s + 43 0.376651 3 H s 150 -0.374383 8 H s + 98 -0.331172 6 Li s 10 0.310290 1 Li s + 94 -0.263105 6 Li s 6 0.261537 1 Li s + 102 -0.251071 6 Li s 14 0.229948 1 Li s + 114 -0.092162 6 Li dxz 26 0.091606 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.354634D-01 - MO Center= -9.3D-02, -2.5D+00, -1.0D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.354598D-01 + MO Center= -9.1D-02, -2.5D+00, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.460691 6 Li s 10 0.453363 1 Li s - 33 -0.449351 2 H s 53 -0.448988 4 H s - 14 0.257524 1 Li s 102 0.255511 6 Li s - 6 0.223308 1 Li s 94 0.212623 6 Li s - 73 -0.201086 5 Li s 131 -0.200747 7 Li s + 98 0.460248 6 Li s 10 0.452732 1 Li s + 33 -0.449382 2 H s 53 -0.449027 4 H s + 14 0.258820 1 Li s 102 0.257244 6 Li s + 6 0.223269 1 Li s 94 0.212890 6 Li s + 73 -0.202911 5 Li s 131 -0.202339 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.105031D-01 + Vector 12 Occ=0.000000D+00 E=-1.104897D-01 MO Center= 2.9D-02, 1.2D-01, 3.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.176896 3 H s 150 -1.177261 8 H s - 98 1.004699 6 Li s 10 -0.991052 1 Li s - 14 -0.581888 1 Li s 102 0.542754 6 Li s - 70 -0.217936 5 Li px 130 -0.216115 7 Li pz - 128 -0.211546 7 Li px 72 -0.206750 5 Li pz + 43 1.176967 3 H s 150 -1.177503 8 H s + 98 1.004667 6 Li s 10 -0.990960 1 Li s + 14 -0.578490 1 Li s 102 0.540095 6 Li s + 70 -0.218294 5 Li px 130 -0.216475 7 Li pz + 128 -0.211662 7 Li px 72 -0.206855 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.039850D-01 - MO Center= -2.0D-03, 2.7D-01, -4.6D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.039782D-01 + MO Center= -2.2D-03, 2.7D-01, -4.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.358696 5 Li pz 128 -0.360426 7 Li px - 70 0.332227 5 Li px 130 -0.329073 7 Li pz + 72 0.358881 5 Li pz 128 -0.360659 7 Li px + 70 0.332543 5 Li px 130 -0.329328 7 Li pz + 11 -0.139983 1 Li px 99 0.140411 6 Li px + 13 0.139667 1 Li pz 101 -0.138626 6 Li pz + 68 0.090694 5 Li pz 124 -0.090345 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.036852D-01 - MO Center= -3.4D-02, -1.4D+00, -3.9D-02, r^2= 1.7D+01 + Vector 14 Occ=0.000000D+00 E=-1.036739D-01 + MO Center= -3.4D-02, -1.4D+00, -3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.334912 6 Li py 12 0.326800 1 Li py - 43 -0.245982 3 H s 127 0.239294 7 Li s - 69 0.236826 5 Li s 11 -0.205364 1 Li px - 13 -0.203262 1 Li pz 99 0.203456 6 Li px - 101 0.203448 6 Li pz 14 -0.196498 1 Li s + 100 0.335795 6 Li py 12 0.327829 1 Li py + 43 -0.246277 3 H s 127 0.237790 7 Li s + 69 0.235330 5 Li s 11 -0.205799 1 Li px + 13 -0.203647 1 Li pz 14 -0.203422 1 Li s + 99 0.203878 6 Li px 101 0.203827 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.538567D-02 + Vector 15 Occ=0.000000D+00 E=-9.537281D-02 MO Center= -5.9D-02, 1.6D+00, 1.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.762897 5 Li s 14 0.739720 1 Li s - 131 -0.737654 7 Li s 102 0.682427 6 Li s - 129 -0.610028 7 Li py 33 -0.604626 2 H s - 71 -0.587050 5 Li py 53 -0.577115 4 H s - 69 0.310687 5 Li s 127 0.297398 7 Li s + 73 -0.772365 5 Li s 14 0.748083 1 Li s + 131 -0.745118 7 Li s 102 0.690630 6 Li s + 129 -0.611415 7 Li py 33 -0.606264 2 H s + 71 -0.588408 5 Li py 53 -0.578750 4 H s + 69 0.310178 5 Li s 127 0.296846 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.438424D-02 - MO Center= 9.1D-02, -6.4D-01, -8.5D-02, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.436941D-02 + MO Center= 9.1D-02, -6.3D-01, -8.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.648965 4 H s 33 0.623117 2 H s - 131 -0.599060 7 Li s 73 0.561843 5 Li s - 71 -0.481998 5 Li py 129 0.460393 7 Li py - 72 -0.373441 5 Li pz 70 0.356338 5 Li px - 128 0.354147 7 Li px 130 -0.350589 7 Li pz + 53 -0.651238 4 H s 33 0.625354 2 H s + 131 -0.617744 7 Li s 73 0.581447 5 Li s + 71 -0.483180 5 Li py 129 0.461544 7 Li py + 72 -0.374105 5 Li pz 70 0.357072 5 Li px + 128 0.354804 7 Li px 130 -0.351341 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.452137D-02 - MO Center= 6.1D-02, 1.1D+00, 7.1D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.446021D-02 + MO Center= 6.1D-02, 1.2D+00, 7.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.922654 5 Li s 131 3.924522 7 Li s - 14 -3.461834 1 Li s 102 -2.983258 6 Li s - 10 -1.044645 1 Li s 98 -1.026381 6 Li s - 75 -0.675718 5 Li py 133 -0.668697 7 Li py - 134 -0.603360 7 Li pz 74 -0.588580 5 Li px + 73 3.887754 5 Li s 131 3.880341 7 Li s + 14 -3.424172 1 Li s 102 -2.946073 6 Li s + 10 -1.047767 1 Li s 98 -1.029766 6 Li s + 75 -0.672900 5 Li py 133 -0.664369 7 Li py + 134 -0.600029 7 Li pz 74 -0.586716 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.112093D-02 - MO Center= -3.0D-02, -1.1D+00, -4.1D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.108229D-02 + MO Center= -3.0D-02, -1.1D+00, -4.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.698712 5 Li s 131 -0.672728 7 Li s - 13 -0.607456 1 Li pz 11 0.598037 1 Li px - 101 -0.598433 6 Li pz 99 0.589817 6 Li px - 33 0.526572 2 H s 53 -0.525042 4 H s - 72 0.484818 5 Li pz 128 -0.473650 7 Li px + 73 0.724098 5 Li s 131 -0.697063 7 Li s + 13 -0.611488 1 Li pz 11 0.601982 1 Li px + 101 -0.602060 6 Li pz 99 0.593395 6 Li px + 33 0.534735 2 H s 53 -0.533185 4 H s + 72 0.485462 5 Li pz 128 -0.474304 7 Li px - Vector 19 Occ=0.000000D+00 E=-6.500483D-02 - MO Center= -3.4D-02, -2.0D-01, -3.4D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.490893D-02 + MO Center= -3.6D-02, -1.8D-01, -3.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.000365 8 H s 43 1.897677 3 H s - 98 -1.065587 6 Li s 10 1.032112 1 Li s - 100 -0.704010 6 Li py 12 0.691036 1 Li py - 102 0.692987 6 Li s 14 -0.675124 1 Li s - 128 0.650454 7 Li px 72 0.636793 5 Li pz + 150 -2.020702 8 H s 43 1.918959 3 H s + 98 -1.074162 6 Li s 10 1.039717 1 Li s + 102 0.901168 6 Li s 14 -0.880719 1 Li s + 100 -0.712026 6 Li py 12 0.698702 1 Li py + 128 0.656153 7 Li px 72 0.642287 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.063879D-02 - MO Center= 6.7D-02, -1.2D+00, 5.8D-02, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-6.059304D-02 + MO Center= 6.2D-02, -1.2D+00, 5.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.101995 6 Li pz 103 -1.078689 6 Li px - 17 -1.060797 1 Li pz 101 1.057552 6 Li pz - 13 -1.033937 1 Li pz 15 1.035517 1 Li px - 99 -1.034666 6 Li px 11 1.012643 1 Li px - 128 -0.687435 7 Li px 70 0.678402 5 Li px + 105 1.083297 6 Li pz 101 1.061512 6 Li pz + 103 -1.062561 6 Li px 13 -1.037293 1 Li pz + 17 -1.040081 1 Li pz 99 -1.040291 6 Li px + 11 1.017613 1 Li px 15 1.016412 1 Li px + 128 -0.688966 7 Li px 70 0.680118 5 Li px - Vector 21 Occ=0.000000D+00 E=-6.026991D-02 - MO Center= -4.8D-02, -2.8D+00, -6.1D-02, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.005668D-02 + MO Center= -4.8D-02, -2.8D+00, -6.3D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.308371 1 Li s 102 4.278808 6 Li s - 73 -3.905954 5 Li s 131 -3.901045 7 Li s - 33 -1.327115 2 H s 53 -1.324137 4 H s - 69 0.923153 5 Li s 127 0.922918 7 Li s - 43 -0.745177 3 H s 150 -0.704865 8 H s + 14 4.601481 1 Li s 102 4.570011 6 Li s + 73 -4.202169 5 Li s 131 -4.177987 7 Li s + 33 -1.366872 2 H s 53 -1.363938 4 H s + 69 0.950549 5 Li s 127 0.950475 7 Li s + 43 -0.755531 3 H s 150 -0.728943 8 H s - Vector 22 Occ=0.000000D+00 E=-5.721095D-02 - MO Center= 2.8D-03, -7.2D-01, -4.6D-04, r^2= 3.3D+01 + Vector 22 Occ=0.000000D+00 E=-5.709336D-02 + MO Center= 5.7D-04, -7.4D-01, -1.8D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.324734 6 Li s 14 -3.787626 1 Li s - 43 -2.134713 3 H s 150 2.113845 8 H s - 103 -1.059389 6 Li px 105 -1.041904 6 Li pz - 12 1.010008 1 Li py 15 -0.981976 1 Li px - 100 -0.969765 6 Li py 17 -0.962583 1 Li pz + 102 4.251148 6 Li s 14 -3.682824 1 Li s + 43 -2.316845 3 H s 150 2.298700 8 H s + 12 1.027487 1 Li py 103 -1.018946 6 Li px + 105 -1.002844 6 Li pz 100 -0.985055 6 Li py + 15 -0.938906 1 Li px 17 -0.922644 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.704604D-02 - MO Center= -5.4D-02, 3.3D+00, 2.5D-02, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.665743D-02 + MO Center= -4.7D-02, 3.2D+00, 3.0D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.541599 5 Li s 131 -1.488638 7 Li s - 133 -0.390123 7 Li py 75 0.380000 5 Li py - 65 -0.332849 5 Li s 123 0.332972 7 Li s - 129 -0.329758 7 Li py 71 0.325025 5 Li py - 127 0.291333 7 Li s 69 -0.285543 5 Li s + 73 2.101100 5 Li s 131 -2.048647 7 Li s + 129 -0.340959 7 Li py 65 -0.338024 5 Li s + 123 0.338317 7 Li s 71 0.336366 5 Li py + 127 0.312603 7 Li s 69 -0.305171 5 Li s + 53 0.300888 4 H s 133 -0.297635 7 Li py - Vector 24 Occ=0.000000D+00 E=-5.539610D-02 - MO Center= 3.3D-02, 6.3D-01, 3.2D-02, r^2= 2.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.529763D-02 + MO Center= 2.6D-02, 6.6D-01, 2.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.759838 6 Li s 14 -4.523249 1 Li s - 150 4.141844 8 H s 43 -4.054432 3 H s - 104 0.819968 6 Li py 73 -0.614503 5 Li s - 131 -0.617260 7 Li s 103 -0.608737 6 Li px - 105 -0.598456 6 Li pz 10 0.549776 1 Li s + 102 5.880930 6 Li s 14 -4.728034 1 Li s + 150 4.038564 8 H s 43 -3.949140 3 H s + 104 0.850730 6 Li py 103 -0.630513 6 Li px + 105 -0.619647 6 Li pz 10 0.611610 1 Li s + 131 -0.578279 7 Li s 73 -0.573748 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.367550D-02 - MO Center= 6.8D-02, 1.5D+00, 2.7D-02, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.319929D-02 + MO Center= 6.7D-02, 1.5D+00, 2.5D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.487919 1 Li s 73 -6.604198 5 Li s - 131 -6.628177 7 Li s 102 6.592755 6 Li s - 10 1.801653 1 Li s 98 1.739902 6 Li s - 134 1.393378 7 Li pz 74 1.363956 5 Li px - 75 1.364076 5 Li py 133 1.346199 7 Li py + 14 7.147366 1 Li s 73 -6.321008 5 Li s + 102 6.338472 6 Li s 131 -6.321666 7 Li s + 10 1.859505 1 Li s 98 1.794748 6 Li s + 134 1.335909 7 Li pz 74 1.311620 5 Li px + 75 1.278979 5 Li py 76 -1.279909 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.660506D-02 - MO Center= 6.9D-02, -2.5D+00, 5.4D-02, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.624374D-02 + MO Center= 4.4D-02, -2.5D+00, 3.3D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.598576 6 Li s 14 7.517850 1 Li s - 73 -7.394150 5 Li s 131 -7.395517 7 Li s - 33 -2.299995 2 H s 53 -2.299013 4 H s - 104 2.279697 6 Li py 16 2.261275 1 Li py - 98 1.728690 6 Li s 10 1.564466 1 Li s + 14 7.239127 1 Li s 102 7.212742 6 Li s + 73 -7.105565 5 Li s 131 -7.049226 7 Li s + 33 -2.309268 2 H s 53 -2.305396 4 H s + 16 2.191097 1 Li py 104 2.192276 6 Li py + 98 1.772022 6 Li s 10 1.593419 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.525163D-02 - MO Center= -8.8D-02, 2.3D-01, -8.2D-02, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.500188D-02 + MO Center= -8.9D-02, 2.1D-01, -8.3D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.789854 5 Li pz 132 -0.791759 7 Li px - 74 0.644208 5 Li px 134 -0.644008 7 Li pz - 15 -0.412641 1 Li px 17 0.403637 1 Li pz - 73 0.388075 5 Li s 103 0.340055 6 Li px - 105 -0.327185 6 Li pz 131 -0.325102 7 Li s + 76 0.770355 5 Li pz 132 -0.772451 7 Li px + 74 0.635183 5 Li px 134 -0.634745 7 Li pz + 15 -0.424224 1 Li px 17 0.418982 1 Li pz + 73 0.371948 5 Li s 103 0.353973 6 Li px + 105 -0.345669 6 Li pz 131 -0.297664 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.507578D-02 - MO Center= -9.5D-02, -3.5D-01, -9.6D-02, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.442970D-02 + MO Center= -1.1D-01, -3.3D-01, -1.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.495045 6 Li s 73 -1.185187 5 Li s - 131 -1.152435 7 Li s 14 1.055673 1 Li s - 16 0.700533 1 Li py 104 0.677185 6 Li py - 15 -0.657228 1 Li px 17 -0.651654 1 Li pz - 103 0.627849 6 Li px 105 0.622402 6 Li pz + 102 1.853220 6 Li s 73 -1.489397 5 Li s + 131 -1.442198 7 Li s 14 1.297482 1 Li s + 16 0.751754 1 Li py 104 0.742944 6 Li py + 10 -0.662340 1 Li s 15 -0.626725 1 Li px + 17 -0.621062 1 Li pz 103 0.570033 6 Li px - Vector 29 Occ=0.000000D+00 E=-4.256199D-02 - MO Center= -1.9D-01, -1.1D+00, -1.9D-01, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.200621D-02 + MO Center= -1.4D-01, -1.1D+00, -1.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.789412 6 Li s 14 -2.040518 1 Li s - 132 -0.872518 7 Li px 76 -0.864838 5 Li pz - 150 -0.819080 8 H s 74 -0.808148 5 Li px - 134 -0.797320 7 Li pz 43 0.758341 3 H s - 98 0.718316 6 Li s 100 0.598517 6 Li py + 102 3.434167 6 Li s 14 -2.777951 1 Li s + 132 -0.876690 7 Li px 76 -0.870124 5 Li pz + 74 -0.824905 5 Li px 134 -0.815121 7 Li pz + 150 -0.807739 8 H s 43 0.749899 3 H s + 98 0.697843 6 Li s 10 -0.602656 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.072714D-02 - MO Center= -3.4D-02, -1.5D+00, -3.6D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-4.044646D-02 + MO Center= -4.0D-02, -1.2D+00, -4.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.065742 5 Li s 131 -17.875739 7 Li s - 69 4.091421 5 Li s 127 -4.085444 7 Li s - 33 2.836877 2 H s 53 -2.820452 4 H s - 134 2.803140 7 Li pz 74 -2.778114 5 Li px - 76 2.695020 5 Li pz 132 -2.643090 7 Li px + 73 17.635880 5 Li s 131 -17.280771 7 Li s + 69 4.431909 5 Li s 127 -4.419372 7 Li s + 33 2.893378 2 H s 53 -2.875205 4 H s + 74 -2.588539 5 Li px 134 2.589610 7 Li pz + 75 -2.523222 5 Li py 76 2.495886 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.968656D-02 - MO Center= -4.5D-02, 8.5D-01, 2.6D-01, r^2= 7.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.899709D-02 + MO Center= -3.8D-01, 9.3D-01, 5.9D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.352983 1 Li s 131 -14.563971 7 Li s - 73 -14.330748 5 Li s 102 13.848715 6 Li s - 133 3.317879 7 Li py 75 3.221386 5 Li py - 104 2.402214 6 Li py 16 2.376236 1 Li py - 134 1.780609 7 Li pz 74 1.741677 5 Li px + 14 15.030385 1 Li s 131 -14.134001 7 Li s + 73 -14.009436 5 Li s 102 13.422594 6 Li s + 133 3.332307 7 Li py 75 3.085527 5 Li py + 104 2.321052 6 Li py 16 2.304419 1 Li py + 74 1.741870 5 Li px 134 1.678186 7 Li pz - Vector 32 Occ=0.000000D+00 E=-3.939201D-02 - MO Center= 1.7D-01, -6.1D-01, -1.4D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.891355D-02 + MO Center= 5.1D-01, -8.5D-01, -4.8D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.200735 5 Li s 69 2.006994 5 Li s - 127 -1.998690 7 Li s 75 -1.972668 5 Li py - 133 1.816145 7 Li py 131 -1.467302 7 Li s - 15 -0.785232 1 Li px 101 0.744642 6 Li pz - 11 -0.737605 1 Li px 17 0.726238 1 Li pz + 131 -1.883275 7 Li s 75 1.748768 5 Li py + 69 -1.360302 5 Li s 127 1.325916 7 Li s + 133 -1.271340 7 Li py 14 1.148011 1 Li s + 132 -1.092841 7 Li px 134 1.076446 7 Li pz + 102 1.023644 6 Li s 76 0.886805 5 Li pz - Vector 33 Occ=0.000000D+00 E=-2.769487D-02 - MO Center= 2.5D-02, -4.4D-01, 2.3D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.700575D-02 + MO Center= 1.6D-02, -4.5D-01, 1.5D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -52.506031 6 Li s 14 51.494349 1 Li s - 103 7.612599 6 Li px 15 7.573575 1 Li px - 17 7.477860 1 Li pz 105 7.469417 6 Li pz - 104 -4.974278 6 Li py 16 4.333070 1 Li py - 132 2.709748 7 Li px 76 2.679011 5 Li pz + 102 -51.886249 6 Li s 14 50.969066 1 Li s + 15 7.438282 1 Li px 103 7.464712 6 Li px + 17 7.346408 1 Li pz 105 7.321896 6 Li pz + 104 -5.053498 6 Li py 16 4.443878 1 Li py + 132 2.742477 7 Li px 76 2.709078 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.479848D-02 - MO Center= 4.8D-02, -1.8D+00, 4.5D-02, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.425261D-02 + MO Center= 2.1D-02, -1.8D+00, 2.3D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.215491 5 Li s 131 -4.134797 7 Li s - 75 -2.670353 5 Li py 133 2.668630 7 Li py - 105 2.641751 6 Li pz 103 -2.584389 6 Li px - 17 2.304618 1 Li pz 15 -2.270111 1 Li px - 69 -2.075814 5 Li s 127 2.072122 7 Li s + 73 5.130804 5 Li s 131 -5.009926 7 Li s + 75 -2.832937 5 Li py 133 2.824574 7 Li py + 105 2.695499 6 Li pz 103 -2.632658 6 Li px + 17 2.453182 1 Li pz 15 -2.422214 1 Li px + 69 -2.089039 5 Li s 127 2.091601 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.398196D-02 - MO Center= -2.2D-02, -1.5D+00, -1.6D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.303683D-02 + MO Center= -6.8D-02, -1.5D+00, 3.1D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.162219 1 Li s 102 -15.666985 6 Li s - 15 4.768756 1 Li px 105 4.711184 6 Li pz - 103 4.638596 6 Li px 17 4.555178 1 Li pz - 16 -3.630256 1 Li py 104 3.480572 6 Li py - 132 -1.829489 7 Li px 76 -1.706019 5 Li pz + 14 18.030930 1 Li s 102 -17.538620 6 Li s + 15 5.451021 1 Li px 105 5.358130 6 Li pz + 103 4.490338 6 Li px 17 4.370118 1 Li pz + 16 -3.422431 1 Li py 104 3.257423 6 Li py + 132 -1.998390 7 Li px 134 -1.905995 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.355549D-02 - MO Center= 1.5D-02, -4.4D-01, -3.8D-03, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.297492D-02 + MO Center= 1.9D-02, -4.5D-01, -9.2D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.638523 1 Li pz 15 4.439100 1 Li px - 103 -3.973595 6 Li px 105 3.905011 6 Li pz - 74 3.260947 5 Li px 134 -3.160443 7 Li pz - 76 2.689967 5 Li pz 132 -2.683688 7 Li px - 73 -1.911311 5 Li s 131 1.893809 7 Li s + 17 4.946504 1 Li pz 103 4.597001 6 Li px + 15 -3.775029 1 Li px 105 -3.551251 6 Li pz + 74 -3.220507 5 Li px 76 -3.023118 5 Li pz + 134 2.802143 7 Li pz 132 2.692277 7 Li px + 14 1.978807 1 Li s 102 -1.962117 6 Li s - Vector 37 Occ=0.000000D+00 E=-2.318302D-02 - MO Center= -1.2D-01, 3.4D+00, -3.7D-02, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.174733D-02 + MO Center= -1.8D-02, 3.5D+00, 7.7D-04, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.893836 7 Li s 73 23.706900 5 Li s - 76 4.452921 5 Li pz 132 -4.437792 7 Li px - 75 -4.361213 5 Li py 133 4.344564 7 Li py - 134 4.214176 7 Li pz 74 -4.077515 5 Li px - 103 -2.910925 6 Li px 105 2.909910 6 Li pz + 73 24.032836 5 Li s 131 -23.646353 7 Li s + 76 4.423140 5 Li pz 134 4.374195 7 Li pz + 74 -4.332548 5 Li px 75 -4.341887 5 Li py + 132 -4.326709 7 Li px 133 4.245591 7 Li py + 105 2.691838 6 Li pz 33 -2.624549 2 H s - Vector 38 Occ=0.000000D+00 E=-2.115204D-02 - MO Center= -6.3D-02, -8.7D-01, -1.1D-01, r^2= 8.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.039314D-02 + MO Center= -9.6D-02, -9.3D-01, -7.1D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.128764 1 Li s 73 -21.022832 5 Li s - 131 -20.754941 7 Li s 102 19.729211 6 Li s - 16 4.800886 1 Li py 104 4.513425 6 Li py - 74 3.355222 5 Li px 134 3.370090 7 Li pz - 98 -3.342002 6 Li s 10 -3.193962 1 Li s + 14 22.753799 1 Li s 131 -21.766173 7 Li s + 73 -21.427240 5 Li s 102 20.489739 6 Li s + 16 4.928156 1 Li py 104 4.663755 6 Li py + 134 3.457158 7 Li pz 74 3.332529 5 Li px + 76 -3.143848 5 Li pz 132 -3.157553 7 Li px - Vector 39 Occ=0.000000D+00 E=-1.766767D-02 - MO Center= -9.0D-03, 9.2D-01, -1.3D-02, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-1.703962D-02 + MO Center= 6.7D-03, 9.3D-01, -1.6D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.812336 1 Li s 73 -7.502439 5 Li s - 131 -7.539190 7 Li s 102 5.871176 6 Li s - 69 -4.901002 5 Li s 127 -4.882210 7 Li s - 10 2.995411 1 Li s 98 2.269849 6 Li s - 130 2.052791 7 Li pz 70 2.017171 5 Li px + 14 7.391902 1 Li s 131 -6.139990 7 Li s + 73 -6.040086 5 Li s 69 -4.967950 5 Li s + 127 -4.944931 7 Li s 102 4.415680 6 Li s + 10 3.311774 1 Li s 98 2.557550 6 Li s + 130 2.089352 7 Li pz 70 2.055414 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.168794D-02 - MO Center= 2.4D-01, -6.2D-01, 2.3D-01, r^2= 4.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.148455D-02 + MO Center= 4.6D-02, -3.4D-01, 4.3D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.805804 1 Li s 102 -21.330476 6 Li s - 10 9.407592 1 Li s 73 -6.663139 5 Li s - 131 -6.600671 7 Li s 98 -5.701440 6 Li s - 15 4.282227 1 Li px 17 4.227703 1 Li pz - 103 3.460902 6 Li px 105 3.388194 6 Li pz + 14 39.268494 1 Li s 102 -37.403626 6 Li s + 10 10.996187 1 Li s 98 -10.365176 6 Li s + 15 5.257304 1 Li px 17 5.192667 1 Li pz + 103 5.189423 6 Li px 105 5.082009 6 Li pz + 11 3.913028 1 Li px 104 -3.917468 6 Li py - Vector 41 Occ=0.000000D+00 E=-1.158017D-02 - MO Center= -2.2D-01, -6.6D-01, -2.2D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.108521D-02 + MO Center= -2.8D-02, -9.3D-01, -3.4D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.045060 6 Li s 14 -19.947331 1 Li s - 98 9.576885 6 Li s 73 -6.950323 5 Li s - 131 -6.904924 7 Li s 10 -5.874592 1 Li s - 103 -4.130418 6 Li px 105 -4.047276 6 Li pz - 104 3.523313 6 Li py 99 -3.243815 6 Li px + 102 13.408594 6 Li s 73 -9.166058 5 Li s + 131 -9.110236 7 Li s 14 5.206932 1 Li s + 98 4.043187 6 Li s 69 -2.244108 5 Li s + 127 -2.245922 7 Li s 100 2.143744 6 Li py + 75 1.917894 5 Li py 133 1.894056 7 Li py - Vector 42 Occ=0.000000D+00 E=-1.575199D-03 - MO Center= -4.8D-02, -7.3D-01, -4.8D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.178255D-03 + MO Center= -4.5D-02, -7.7D-01, -4.4D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.968769 1 Li s 33 3.302815 2 H s - 53 3.300752 4 H s 98 -3.114219 6 Li s - 10 -2.618329 1 Li s 73 -2.068640 5 Li s - 131 -2.035623 7 Li s 102 1.665401 6 Li s - 15 1.550706 1 Li px 17 1.527500 1 Li pz + 14 4.142492 1 Li s 33 3.374199 2 H s + 53 3.370881 4 H s 98 -3.107800 6 Li s + 10 -2.636418 1 Li s 73 -2.316346 5 Li s + 131 -2.278041 7 Li s 102 2.009496 6 Li s + 15 1.574558 1 Li px 17 1.550813 1 Li pz - Vector 43 Occ=0.000000D+00 E= 4.568702D-03 - MO Center= 5.9D-02, -4.3D-01, 5.8D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.753464D-03 + MO Center= 6.0D-02, -4.3D-01, 5.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.895040 5 Li s 131 -1.863597 7 Li s - 17 1.006215 1 Li pz 15 -0.984147 1 Li px - 101 0.812183 6 Li pz 99 -0.805195 6 Li px - 128 0.731109 7 Li px 72 -0.721878 5 Li pz - 76 0.693830 5 Li pz 132 -0.688796 7 Li px + 73 1.917540 5 Li s 131 -1.884234 7 Li s + 17 1.009763 1 Li pz 15 -0.987824 1 Li px + 101 0.814323 6 Li pz 99 -0.807260 6 Li px + 128 0.728202 7 Li px 72 -0.718695 5 Li pz + 76 0.700275 5 Li pz 132 -0.695090 7 Li px - Vector 44 Occ=0.000000D+00 E= 7.001224D-03 - MO Center= -1.4D-01, 5.5D-02, -1.3D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 7.166483D-03 + MO Center= -1.4D-01, 3.1D-02, -1.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.978707 5 Li s 131 -18.672992 7 Li s - 53 4.609450 4 H s 33 -4.537722 2 H s - 74 -3.147428 5 Li px 134 3.159243 7 Li pz - 76 3.062020 5 Li pz 132 -2.976032 7 Li px - 69 -1.998755 5 Li s 105 1.960813 6 Li pz + 73 18.943163 5 Li s 131 -18.559420 7 Li s + 53 4.638180 4 H s 33 -4.557008 2 H s + 74 -3.135901 5 Li px 134 3.137145 7 Li pz + 76 3.048289 5 Li pz 132 -2.952125 7 Li px + 105 1.959702 6 Li pz 69 -1.949222 5 Li s - Vector 45 Occ=0.000000D+00 E= 7.245411D-03 - MO Center= -6.2D-02, 8.5D-01, -6.6D-02, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 7.611484D-03 + MO Center= -6.1D-02, 9.0D-01, -6.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.546754 7 Li s 73 6.901229 5 Li s - 102 -6.604267 6 Li s 14 -6.465527 1 Li s - 127 -2.426888 7 Li s 69 -2.338290 5 Li s - 33 2.290670 2 H s 133 -2.206809 7 Li py - 75 -2.162681 5 Li py 53 2.130970 4 H s + 131 7.782924 7 Li s 73 7.018940 5 Li s + 14 -6.701960 1 Li s 102 -6.730433 6 Li s + 127 -2.441241 7 Li s 69 -2.342295 5 Li s + 33 2.300155 2 H s 133 -2.259381 7 Li py + 75 -2.205257 5 Li py 53 2.107024 4 H s - Vector 46 Occ=0.000000D+00 E= 1.251770D-02 - MO Center= -2.4D-02, -8.3D-01, -2.6D-02, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.283464D-02 + MO Center= -3.4D-02, -7.8D-01, -3.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.768461 6 Li s 73 -4.227972 5 Li s - 131 -4.179208 7 Li s 98 3.291524 6 Li s - 69 -2.963145 5 Li s 127 -2.969124 7 Li s - 10 -2.524686 1 Li s 99 -2.154725 6 Li px - 101 -2.112927 6 Li pz 100 1.690384 6 Li py + 102 11.578295 6 Li s 73 -5.534392 5 Li s + 131 -5.459534 7 Li s 69 -3.735583 5 Li s + 127 -3.733050 7 Li s 98 3.306966 6 Li s + 10 -2.237753 1 Li s 99 -2.158125 6 Li px + 101 -2.115440 6 Li pz 100 1.808444 6 Li py - Vector 47 Occ=0.000000D+00 E= 1.317412D-02 - MO Center= 1.9D-02, -1.4D-01, 2.3D-02, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.336484D-02 + MO Center= 6.1D-02, -1.7D-01, 1.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.826990 1 Li s 73 -13.411145 5 Li s - 131 -13.309314 7 Li s 102 11.982108 6 Li s - 69 -7.826882 5 Li s 127 -7.821928 7 Li s - 43 3.281192 3 H s 16 3.170225 1 Li py - 104 2.853566 6 Li py 150 2.587062 8 H s + 14 16.768198 1 Li s 73 -13.062260 5 Li s + 131 -12.755387 7 Li s 102 11.027856 6 Li s + 69 -7.560218 5 Li s 127 -7.491365 7 Li s + 43 3.248342 3 H s 16 3.092824 1 Li py + 10 2.853996 1 Li s 104 2.699602 6 Li py - Vector 48 Occ=0.000000D+00 E= 1.340418D-02 - MO Center= 3.1D-03, 7.2D-01, 2.9D-02, r^2= 3.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.363088D-02 + MO Center= -2.3D-02, 7.3D-01, 5.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.333454 5 Li s 131 -7.341709 7 Li s - 75 -2.406547 5 Li py 133 2.412544 7 Li py - 69 1.949321 5 Li s 127 -1.927853 7 Li s - 33 -1.859356 2 H s 53 1.851542 4 H s - 130 1.839566 7 Li pz 72 1.828643 5 Li pz + 131 -7.338666 7 Li s 73 6.853949 5 Li s + 133 2.434849 7 Li py 75 -2.359241 5 Li py + 127 -2.093749 7 Li s 130 1.867793 7 Li pz + 53 1.852682 4 H s 69 1.839189 5 Li s + 128 -1.829617 7 Li px 33 -1.804680 2 H s - Vector 49 Occ=0.000000D+00 E= 2.246012D-02 - MO Center= -4.5D-02, -4.7D-01, -9.7D-03, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 2.261146D-02 + MO Center= -3.1D-02, -4.6D-01, -2.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.065409 7 Li s 73 20.888836 5 Li s - 127 3.539226 7 Li s 69 -3.514759 5 Li s - 33 3.177696 2 H s 134 3.180643 7 Li pz - 75 -3.120988 5 Li py 133 3.119362 7 Li py - 74 -3.095378 5 Li px 53 -3.076166 4 H s + 131 -21.375995 7 Li s 73 21.211151 5 Li s + 69 -3.545477 5 Li s 127 3.501393 7 Li s + 134 3.230292 7 Li pz 75 -3.173459 5 Li py + 133 3.168108 7 Li py 74 -3.145163 5 Li px + 33 3.122861 2 H s 76 3.082222 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.390852D-02 - MO Center= 9.4D-04, -6.6D-01, -5.5D-02, r^2= 2.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.403157D-02 + MO Center= -1.1D-02, -6.9D-01, -4.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.302079 5 Li s 102 8.325404 6 Li s - 131 -7.875692 7 Li s 14 7.789407 1 Li s - 98 -5.445696 6 Li s 10 -5.236974 1 Li s - 53 4.840866 4 H s 33 4.804577 2 H s - 69 3.724470 5 Li s 127 3.655519 7 Li s + 102 8.495531 6 Li s 73 -8.368899 5 Li s + 131 -8.156210 7 Li s 14 7.971605 1 Li s + 98 -5.391716 6 Li s 10 -5.178635 1 Li s + 33 4.813796 2 H s 53 4.825595 4 H s + 69 3.616905 5 Li s 127 3.579674 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.276143D-02 + Vector 51 Occ=0.000000D+00 E= 3.286287D-02 MO Center= -3.4D-02, -7.7D-01, -3.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.151927 1 Li s 102 -40.589069 6 Li s - 98 7.710549 6 Li s 10 -7.498491 1 Li s - 15 6.269378 1 Li px 17 6.174341 1 Li pz - 103 6.173632 6 Li px 105 6.067087 6 Li pz - 43 3.086404 3 H s 150 -2.921115 8 H s + 14 41.227553 1 Li s 102 -40.647085 6 Li s + 98 7.678704 6 Li s 10 -7.471250 1 Li s + 15 6.280423 1 Li px 17 6.185444 1 Li pz + 103 6.183967 6 Li px 105 6.077485 6 Li pz + 43 3.108279 3 H s 150 -2.942920 8 H s - Vector 52 Occ=0.000000D+00 E= 3.875677D-02 - MO Center= -1.5D-02, -1.5D+00, -2.1D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.882500D-02 + MO Center= -1.5D-02, -1.5D+00, -2.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.139930 6 Li s 14 12.374738 1 Li s - 73 -12.265816 5 Li s 131 -12.244266 7 Li s - 69 8.216092 5 Li s 127 8.198867 7 Li s - 10 -7.196356 1 Li s 98 -6.996166 6 Li s - 33 -2.962748 2 H s 53 -2.952369 4 H s + 102 13.286063 6 Li s 14 12.550830 1 Li s + 73 -12.399883 5 Li s 131 -12.427278 7 Li s + 69 8.205175 5 Li s 127 8.190253 7 Li s + 10 -7.208450 1 Li s 98 -7.005020 6 Li s + 33 -2.948091 2 H s 53 -2.939653 4 H s - Vector 53 Occ=0.000000D+00 E= 4.325933D-02 - MO Center= -3.4D-02, 1.2D+00, -1.4D-02, r^2= 2.4D+01 + Vector 53 Occ=0.000000D+00 E= 4.333174D-02 + MO Center= -3.3D-02, 1.2D+00, -1.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.365243 1 Li s 102 -24.247787 6 Li s - 43 -5.717474 3 H s 150 5.455015 8 H s - 10 -4.094534 1 Li s 98 3.553607 6 Li s - 15 3.358970 1 Li px 17 3.334683 1 Li pz - 103 3.308198 6 Li px 105 3.231194 6 Li pz + 14 24.583976 1 Li s 102 -24.508817 6 Li s + 43 -5.707735 3 H s 150 5.452087 8 H s + 10 -4.096319 1 Li s 98 3.578968 6 Li s + 15 3.392707 1 Li px 17 3.367830 1 Li pz + 103 3.346183 6 Li px 105 3.268834 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.539733D-02 - MO Center= 4.0D-01, -3.2D-01, 4.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.550129D-02 + MO Center= 4.1D-01, -3.2D-01, 4.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.222187 6 Li pz 103 -2.150552 6 Li px - 101 -1.993054 6 Li pz 99 1.967405 6 Li px - 15 1.535272 1 Li px 17 -1.524942 1 Li pz - 128 1.472293 7 Li px 72 -1.448364 5 Li pz - 74 1.373840 5 Li px 132 -1.358203 7 Li px + 105 -2.244231 6 Li pz 103 2.172861 6 Li px + 101 1.997521 6 Li pz 99 -1.971822 6 Li px + 15 -1.539214 1 Li px 17 1.528741 1 Li pz + 128 -1.474580 7 Li px 72 1.450180 5 Li pz + 74 -1.379566 5 Li px 132 1.372406 7 Li px - Vector 55 Occ=0.000000D+00 E= 4.732668D-02 + Vector 55 Occ=0.000000D+00 E= 4.739626D-02 MO Center= -4.6D-01, -1.1D+00, -4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.259106 7 Li s 69 4.232097 5 Li s - 73 -3.014014 5 Li s 131 2.993211 7 Li s - 13 1.954764 1 Li pz 11 -1.915871 1 Li px - 71 -1.826743 5 Li py 129 1.818586 7 Li py - 15 1.592152 1 Li px 17 -1.598019 1 Li pz + 127 -4.266690 7 Li s 69 4.237289 5 Li s + 73 -3.122724 5 Li s 131 3.111159 7 Li s + 13 1.959867 1 Li pz 11 -1.920772 1 Li px + 71 -1.826996 5 Li py 129 1.819324 7 Li py + 15 1.619088 1 Li px 17 -1.626284 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.030528D-02 + Vector 56 Occ=0.000000D+00 E= 5.043788D-02 MO Center= -3.4D-02, -9.7D-01, -4.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.278249 6 Li s 14 -2.785850 1 Li s - 12 -2.564155 1 Li py 100 2.507632 6 Li py - 10 -2.468973 1 Li s 98 2.244632 6 Li s - 16 2.063598 1 Li py 104 -1.878636 6 Li py - 103 -1.485586 6 Li px 105 -1.455680 6 Li pz + 102 3.333554 6 Li s 14 -2.838651 1 Li s + 12 -2.566620 1 Li py 100 2.508745 6 Li py + 10 -2.469387 1 Li s 98 2.241518 6 Li s + 16 2.085431 1 Li py 104 -1.898983 6 Li py + 103 -1.507604 6 Li px 105 -1.477230 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.159130D-02 - MO Center= -4.4D-02, -6.0D-02, 3.0D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.173628D-02 + MO Center= -6.2D-02, -6.3D-02, 5.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.790456 7 Li s 73 9.525950 5 Li s - 127 4.597756 7 Li s 53 4.403908 4 H s - 33 -3.114929 2 H s 69 -2.833259 5 Li s - 134 1.963691 7 Li pz 132 -1.867888 7 Li px - 74 -1.783314 5 Li px 76 1.745524 5 Li pz + 131 -9.746400 7 Li s 73 9.281464 5 Li s + 127 4.999046 7 Li s 53 4.671630 4 H s + 33 -2.647101 2 H s 69 -2.235825 5 Li s + 134 1.981031 7 Li pz 132 -1.881606 7 Li px + 10 -1.715187 1 Li s 74 -1.708708 5 Li px - Vector 58 Occ=0.000000D+00 E= 7.184653D-02 - MO Center= 4.5D-02, -2.1D-01, -2.7D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.190379D-02 + MO Center= 6.3D-02, -2.0D-01, -4.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.489082 1 Li s 98 5.288384 6 Li s - 69 -5.233025 5 Li s 33 -4.113877 2 H s - 127 -3.764616 7 Li s 73 2.697207 5 Li s - 53 -2.644785 4 H s 100 2.124320 6 Li py - 12 2.093585 1 Li py 43 2.092005 3 H s + 69 -5.524661 5 Li s 10 5.338185 1 Li s + 98 5.152437 6 Li s 33 -4.433642 2 H s + 73 3.789870 5 Li s 127 -3.236388 7 Li s + 53 -2.136098 4 H s 131 -2.143633 7 Li s + 100 2.069754 6 Li py 12 2.037689 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.423978D-02 + Vector 59 Occ=0.000000D+00 E= 7.428382D-02 MO Center= -3.4D-02, -6.1D-01, -4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.894299 6 Li s 14 16.755236 1 Li s - 10 9.159308 1 Li s 98 -9.135066 6 Li s - 11 3.235754 1 Li px 13 3.191339 1 Li pz - 99 3.184388 6 Li px 101 3.138088 6 Li pz - 15 2.189446 1 Li px 103 2.186324 6 Li px + 102 -16.892828 6 Li s 14 16.756940 1 Li s + 10 9.159252 1 Li s 98 -9.136793 6 Li s + 11 3.238645 1 Li px 13 3.194507 1 Li pz + 99 3.187647 6 Li px 101 3.141689 6 Li pz + 15 2.184725 1 Li px 17 2.171070 1 Li pz - Vector 60 Occ=0.000000D+00 E= 7.834241D-02 - MO Center= 1.3D-03, -4.1D-01, -1.1D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.841074D-02 + MO Center= 2.2D-03, -4.2D-01, -1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.790069 1 Li s 73 -6.741249 5 Li s - 131 -6.761381 7 Li s 102 6.431380 6 Li s - 33 5.776988 2 H s 53 5.790972 4 H s - 69 -5.542701 5 Li s 127 -5.517095 7 Li s - 71 1.895124 5 Li py 129 1.871294 7 Li py + 14 7.795325 1 Li s 131 -6.786411 7 Li s + 73 -6.743529 5 Li s 102 6.456302 6 Li s + 33 5.778818 2 H s 53 5.796623 4 H s + 69 -5.546077 5 Li s 127 -5.515737 7 Li s + 71 1.897654 5 Li py 129 1.872491 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.332339D-01 - MO Center= -1.5D-02, -3.8D-01, -1.4D-02, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.332712D-01 + MO Center= -1.5D-02, -3.8D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.000742 5 Li s 94 0.999304 6 Li s - 6 0.991452 1 Li s 14 -0.983336 1 Li s - 131 0.984807 7 Li s 33 -0.927851 2 H s - 53 -0.901944 4 H s 85 0.855636 5 Li dxz - 143 0.857249 7 Li dxz 102 -0.848766 6 Li s + 73 1.018833 5 Li s 14 -1.004015 1 Li s + 94 0.999298 6 Li s 131 1.004045 7 Li s + 6 0.991316 1 Li s 33 -0.929730 2 H s + 53 -0.903847 4 H s 102 -0.866229 6 Li s + 85 0.855532 5 Li dxz 143 0.857133 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.384063D-01 + Vector 62 Occ=0.000000D+00 E= 1.384014D-01 MO Center= 3.3D-02, 3.0D-01, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.894917 7 Li dxy 87 0.879557 5 Li dyz - 84 0.727603 5 Li dxy 145 -0.716646 7 Li dyz - 33 0.489385 2 H s 53 -0.489285 4 H s - 97 -0.257079 6 Li pz 95 0.253504 6 Li px - 88 0.242003 5 Li dzz 116 0.237205 6 Li dyz + 142 -0.894898 7 Li dxy 87 0.879536 5 Li dyz + 84 0.727646 5 Li dxy 145 -0.716691 7 Li dyz + 33 0.489298 2 H s 53 -0.489206 4 H s + 97 -0.257114 6 Li pz 95 0.253539 6 Li px + 88 0.241900 5 Li dzz 116 0.237204 6 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.479352D-01 + Vector 63 Occ=0.000000D+00 E= 1.479244D-01 MO Center= -7.5D-02, 1.4D-01, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.618960 2 H s 53 -3.604333 4 H s - 127 -0.979341 7 Li s 69 0.974281 5 Li s - 73 -0.856856 5 Li s 131 0.846893 7 Li s - 145 0.698805 7 Li dyz 84 -0.685866 5 Li dxy - 85 -0.654127 5 Li dxz 143 0.650237 7 Li dxz + 33 3.619003 2 H s 53 -3.604481 4 H s + 127 -0.979253 7 Li s 69 0.974222 5 Li s + 73 -0.857677 5 Li s 131 0.848531 7 Li s + 145 0.698824 7 Li dyz 84 -0.685843 5 Li dxy + 85 -0.654022 5 Li dxz 143 0.650153 7 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.530084D-01 + Vector 64 Occ=0.000000D+00 E= 1.529967D-01 MO Center= -2.8D-02, -2.9D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.268388 1 Li s 102 -2.188355 6 Li s - 150 -1.506889 8 H s 43 1.359543 3 H s - 149 -0.952852 8 H s 42 0.898498 3 H s - 27 -0.616584 1 Li dyy 115 0.583419 6 Li dyy - 84 0.564709 5 Li dxy 142 0.549654 7 Li dxy + 14 2.268403 1 Li s 102 -2.187255 6 Li s + 150 -1.506825 8 H s 43 1.359577 3 H s + 149 -0.952695 8 H s 42 0.898355 3 H s + 27 -0.616524 1 Li dyy 115 0.583209 6 Li dyy + 84 0.564791 5 Li dxy 142 0.549668 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.584920D-01 + Vector 65 Occ=0.000000D+00 E= 1.584817D-01 MO Center= -2.2D-02, -2.8D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 0.497521 7 Li dxx 88 -0.494402 5 Li dzz - 28 -0.481469 1 Li dyz 83 0.480505 5 Li dxx - 116 0.482773 6 Li dyz 146 -0.482384 7 Li dzz - 113 -0.476662 6 Li dxy 25 0.471093 1 Li dxy - 97 -0.394988 6 Li pz 95 0.390114 6 Li px + 141 0.497544 7 Li dxx 88 -0.494419 5 Li dzz + 28 -0.481460 1 Li dyz 83 0.480478 5 Li dxx + 116 0.482729 6 Li dyz 146 -0.482359 7 Li dzz + 113 -0.476618 6 Li dxy 25 0.471083 1 Li dxy + 97 -0.394971 6 Li pz 95 0.390103 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.758203D-01 + Vector 66 Occ=0.000000D+00 E= 1.758164D-01 MO Center= 2.3D-02, -7.6D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.974493 4 H s 33 0.967704 2 H s - 73 0.784645 5 Li s 131 -0.781805 7 Li s - 86 -0.673707 5 Li dyy 144 0.668376 7 Li dyy - 145 0.616651 7 Li dyz 84 -0.594614 5 Li dxy - 32 -0.517880 2 H s 52 0.515653 4 H s + 53 -0.973600 4 H s 33 0.966812 2 H s + 73 0.787993 5 Li s 131 -0.785566 7 Li s + 86 -0.673704 5 Li dyy 144 0.668376 7 Li dyy + 145 0.616591 7 Li dyz 84 -0.594556 5 Li dxy + 32 -0.518129 2 H s 52 0.515903 4 H s - Vector 67 Occ=0.000000D+00 E= 1.827730D-01 + Vector 67 Occ=0.000000D+00 E= 1.827607D-01 MO Center= -1.5D-02, -3.2D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.466577 5 Li s 127 3.464590 7 Li s - 10 -2.271019 1 Li s 98 -2.142092 6 Li s - 43 -1.068568 3 H s 12 -1.041233 1 Li py - 100 -1.029812 6 Li py 33 -0.896894 2 H s - 53 -0.899524 4 H s 150 -0.779241 8 H s + 69 3.466624 5 Li s 127 3.464570 7 Li s + 10 -2.270473 1 Li s 98 -2.141291 6 Li s + 43 -1.068462 3 H s 12 -1.041702 1 Li py + 100 -1.030278 6 Li py 33 -0.898103 2 H s + 53 -0.900742 4 H s 150 -0.779355 8 H s - Vector 68 Occ=0.000000D+00 E= 2.096034D-01 + Vector 68 Occ=0.000000D+00 E= 2.096060D-01 MO Center= -4.2D-02, 2.7D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.683490 2 H s 53 -2.660581 4 H s - 73 -1.927499 5 Li s 131 1.879074 7 Li s - 127 1.713779 7 Li s 69 -1.635188 5 Li s - 143 -1.320048 7 Li dxz 85 1.303498 5 Li dxz - 130 -1.059096 7 Li pz 72 -1.040322 5 Li pz + 33 2.683741 2 H s 53 -2.660935 4 H s + 73 -1.920278 5 Li s 131 1.872633 7 Li s + 127 1.713496 7 Li s 69 -1.634892 5 Li s + 143 -1.319901 7 Li dxz 85 1.303364 5 Li dxz + 130 -1.059184 7 Li pz 72 -1.040483 5 Li pz - Vector 69 Occ=0.000000D+00 E= 2.168538D-01 + Vector 69 Occ=0.000000D+00 E= 2.168738D-01 MO Center= 8.0D-02, -9.5D-01, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.809624 1 Li s 98 3.574161 6 Li s - 69 -2.981832 5 Li s 127 -2.943787 7 Li s - 32 -2.028930 2 H s 52 -2.031261 4 H s - 14 -1.570369 1 Li s 131 1.210589 7 Li s - 100 1.169696 6 Li py 73 1.138449 5 Li s + 10 3.813815 1 Li s 98 3.572506 6 Li s + 69 -2.983774 5 Li s 127 -2.945881 7 Li s + 32 -2.027434 2 H s 52 -2.029798 4 H s + 14 -1.584928 1 Li s 131 1.221468 7 Li s + 100 1.170152 6 Li py 73 1.149195 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.181222D-01 - MO Center= -5.2D-02, -6.1D-01, -5.6D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.181199D-01 + MO Center= -5.3D-02, -6.1D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.049038 6 Li s 14 2.819263 1 Li s - 98 1.805776 6 Li s 95 -1.306773 6 Li px - 7 -1.286876 1 Li px 97 -1.285576 6 Li pz - 9 -1.266161 1 Li pz 10 -1.048679 1 Li s - 142 0.918891 7 Li dxy 87 0.910810 5 Li dyz + 102 -3.048636 6 Li s 14 2.812676 1 Li s + 98 1.812528 6 Li s 95 -1.305738 6 Li px + 7 -1.285150 1 Li px 97 -1.284571 6 Li pz + 9 -1.264469 1 Li pz 10 -1.042030 1 Li s + 142 0.918856 7 Li dxy 87 0.910811 5 Li dyz - Vector 71 Occ=0.000000D+00 E= 2.211603D-01 + Vector 71 Occ=0.000000D+00 E= 2.211585D-01 MO Center= -5.3D-02, -1.1D+00, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.860790 1 Li dxx 29 -0.860147 1 Li dzz - 112 0.844534 6 Li dxx 117 -0.838052 6 Li dzz - 28 0.386488 1 Li dyz 25 -0.374116 1 Li dxy - 113 0.329585 6 Li dxy 116 -0.323367 6 Li dyz - 146 -0.302382 7 Li dzz 88 -0.297294 5 Li dzz + 24 0.860663 1 Li dxx 29 -0.860011 1 Li dzz + 112 0.844465 6 Li dxx 117 -0.837964 6 Li dzz + 28 0.386461 1 Li dyz 25 -0.374104 1 Li dxy + 113 0.329675 6 Li dxy 116 -0.323448 6 Li dyz + 146 -0.302327 7 Li dzz 88 -0.297343 5 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.255408D-01 + Vector 72 Occ=0.000000D+00 E= 2.255394D-01 MO Center= 1.3D-02, -1.8D-01, 7.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.173513 2 H s 53 4.160749 4 H s - 32 2.350263 2 H s 52 2.349670 4 H s - 98 -2.102179 6 Li s 14 2.029927 1 Li s - 10 -1.811721 1 Li s 69 -1.674698 5 Li s - 102 1.671744 6 Li s 127 -1.677920 7 Li s + 33 4.174071 2 H s 53 4.161404 4 H s + 32 2.349875 2 H s 52 2.349246 4 H s + 98 -2.104463 6 Li s 14 2.032262 1 Li s + 10 -1.814074 1 Li s 69 -1.672720 5 Li s + 102 1.674591 6 Li s 127 -1.675905 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.337475D-01 + Vector 73 Occ=0.000000D+00 E= 2.337364D-01 MO Center= -8.6D-02, -3.9D-01, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.465762 1 Li s 98 -1.791586 6 Li s - 102 -1.694079 6 Li s 14 1.139323 1 Li s - 149 1.087442 8 H s 42 -0.987932 3 H s - 11 0.917757 1 Li px 13 0.904423 1 Li pz - 43 -0.808941 3 H s 99 0.795926 6 Li px + 10 2.464903 1 Li s 98 -1.791353 6 Li s + 102 -1.691839 6 Li s 14 1.135456 1 Li s + 149 1.087205 8 H s 42 -0.988108 3 H s + 11 0.917785 1 Li px 13 0.904446 1 Li pz + 43 -0.808753 3 H s 99 0.796085 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.588575D-01 - MO Center= -1.5D-02, -1.7D-01, -1.9D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.588504D-01 + MO Center= -1.4D-02, -1.7D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.461318 2 H s 53 2.441463 4 H s - 69 -1.117828 5 Li s 127 -1.121958 7 Li s - 42 0.967085 3 H s 85 0.864653 5 Li dxz - 143 0.855781 7 Li dxz 98 -0.736707 6 Li s - 149 0.728628 8 H s 10 -0.649042 1 Li s + 33 2.461116 2 H s 53 2.441277 4 H s + 69 -1.119194 5 Li s 127 -1.123310 7 Li s + 42 0.966101 3 H s 85 0.864319 5 Li dxz + 143 0.855445 7 Li dxz 98 -0.735807 6 Li s + 149 0.727854 8 H s 10 -0.647401 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.842281D-01 - MO Center= 5.6D-03, 7.4D-02, 4.6D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.842423D-01 + MO Center= 5.6D-03, 7.3D-02, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.361134 1 Li s 32 -3.344882 2 H s - 52 -3.299026 4 H s 131 -3.313202 7 Li s - 73 -3.215853 5 Li s 102 2.654726 6 Li s - 123 2.113875 7 Li s 65 2.067728 5 Li s - 127 2.041424 7 Li s 125 -1.972190 7 Li py + 14 3.368516 1 Li s 32 -3.345500 2 H s + 131 -3.321522 7 Li s 52 -3.300009 4 H s + 73 -3.223058 5 Li s 102 2.662748 6 Li s + 123 2.112743 7 Li s 65 2.066917 5 Li s + 127 2.044610 7 Li s 125 -1.971812 7 Li py - Vector 76 Occ=0.000000D+00 E= 2.877986D-01 - MO Center= 5.1D-02, -7.7D-01, 5.7D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.877916D-01 + MO Center= 5.1D-02, -7.7D-01, 5.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.178887 5 Li s 131 -4.055392 7 Li s - 69 -3.755282 5 Li s 127 3.687116 7 Li s - 52 2.341675 4 H s 32 -2.251898 2 H s - 65 -1.947426 5 Li s 123 1.883426 7 Li s - 67 1.789051 5 Li py 125 -1.721411 7 Li py + 73 4.182532 5 Li s 131 -4.060108 7 Li s + 69 -3.755262 5 Li s 127 3.686993 7 Li s + 52 2.337062 4 H s 32 -2.247270 2 H s + 65 -1.943633 5 Li s 123 1.879722 7 Li s + 67 1.786551 5 Li py 125 -1.718908 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.054758D-01 + Vector 77 Occ=0.000000D+00 E= 3.054785D-01 MO Center= -1.1D-02, 3.1D-02, 1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.074550 7 Li s 73 5.029827 5 Li s - 32 -4.568828 2 H s 52 4.549726 4 H s - 123 2.638046 7 Li s 65 -2.608998 5 Li s - 67 2.146440 5 Li py 125 -2.156317 7 Li py - 33 -1.631162 2 H s 53 1.614932 4 H s + 131 -5.080642 7 Li s 73 5.034554 5 Li s + 32 -4.571074 2 H s 52 4.551728 4 H s + 123 2.639657 7 Li s 65 -2.610447 5 Li s + 67 2.147995 5 Li py 125 -2.157935 7 Li py + 33 -1.633960 2 H s 53 1.617919 4 H s - Vector 78 Occ=0.000000D+00 E= 3.073124D-01 + Vector 78 Occ=0.000000D+00 E= 3.072924D-01 MO Center= -3.7D-02, -4.3D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.553075 1 Li s 98 -5.579349 6 Li s - 14 -1.733820 1 Li s 113 1.235172 6 Li dxy - 102 1.213440 6 Li s 25 1.206655 1 Li dxy - 28 1.209112 1 Li dyz 116 1.193435 6 Li dyz - 100 -1.186030 6 Li py 11 1.160508 1 Li px + 10 5.551814 1 Li s 98 -5.577588 6 Li s + 14 -1.726573 1 Li s 113 1.235037 6 Li dxy + 25 1.206522 1 Li dxy 28 1.208967 1 Li dyz + 102 1.208062 6 Li s 116 1.193281 6 Li dyz + 100 -1.186049 6 Li py 11 1.160736 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.169843D-01 - MO Center= -7.5D-02, -7.2D-01, -9.8D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.169705D-01 + MO Center= -7.5D-02, -7.2D-01, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.133814 1 Li dxy 28 -1.123899 1 Li dyz - 116 1.071630 6 Li dyz 113 -1.027216 6 Li dxy - 84 -0.820543 5 Li dxy 145 0.797131 7 Li dyz - 87 -0.773193 5 Li dyz 142 0.769251 7 Li dxy - 11 0.643824 1 Li px 13 -0.636957 1 Li pz + 25 1.133491 1 Li dxy 28 -1.123496 1 Li dyz + 116 1.071768 6 Li dyz 113 -1.027331 6 Li dxy + 84 -0.820379 5 Li dxy 145 0.796819 7 Li dyz + 87 -0.773122 5 Li dyz 142 0.769311 7 Li dxy + 11 0.644063 1 Li px 13 -0.637099 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.193840D-01 - MO Center= 2.1D-02, 1.2D+00, 1.2D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.194053D-01 + MO Center= 2.2D-02, 1.2D+00, 1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.349256 5 Li s 131 -3.260301 7 Li s - 102 3.118953 6 Li s 14 3.056849 1 Li s - 43 1.614743 3 H s 149 -1.541193 8 H s - 42 -1.521552 3 H s 150 1.473472 8 H s - 127 -1.108217 7 Li s 69 -1.100135 5 Li s + 73 -3.354702 5 Li s 131 -3.267494 7 Li s + 102 3.122391 6 Li s 14 3.065327 1 Li s + 43 1.615520 3 H s 149 -1.541150 8 H s + 42 -1.521643 3 H s 150 1.473998 8 H s + 127 -1.107966 7 Li s 69 -1.100082 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.358899D-01 - MO Center= 2.7D-03, -9.8D-01, -3.5D-03, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.359126D-01 + MO Center= 2.5D-03, -9.8D-01, -3.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.905724 6 Li s 14 16.786154 1 Li s - 10 -3.690885 1 Li s 98 3.648918 6 Li s - 7 -2.752626 1 Li px 95 -2.763549 6 Li px - 9 -2.709017 1 Li pz 26 -2.704961 1 Li dxz - 97 -2.716324 6 Li pz 114 2.698970 6 Li dxz + 102 -16.894462 6 Li s 14 16.776199 1 Li s + 10 -3.691406 1 Li s 98 3.649002 6 Li s + 7 -2.750211 1 Li px 95 -2.761048 6 Li px + 9 -2.706627 1 Li pz 26 -2.704835 1 Li dxz + 97 -2.713859 6 Li pz 114 2.698906 6 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.427877D-01 - MO Center= -2.3D-02, 1.5D+00, 1.4D-02, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.427951D-01 + MO Center= -2.4D-02, 1.5D+00, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.873052 5 Li s 127 -3.884957 7 Li s - 14 3.775962 1 Li s 73 -2.598679 5 Li s - 131 -2.523330 7 Li s 43 2.386092 3 H s - 123 -2.372642 7 Li s 65 -2.349776 5 Li s - 150 2.113950 8 H s 102 1.949284 6 Li s + 69 -3.874243 5 Li s 127 -3.886568 7 Li s + 14 3.780836 1 Li s 73 -2.605372 5 Li s + 131 -2.529026 7 Li s 43 2.387043 3 H s + 123 -2.373333 7 Li s 65 -2.349667 5 Li s + 150 2.114653 8 H s 102 1.956733 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.458691D-01 - MO Center= 1.5D-02, 5.2D-01, -3.5D-03, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.458787D-01 + MO Center= 1.6D-02, 5.2D-01, -4.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.089760 7 Li s 73 5.050122 5 Li s - 32 2.514502 2 H s 52 -2.500757 4 H s - 86 1.831225 5 Li dyy 144 -1.817051 7 Li dyy - 65 -1.679663 5 Li s 123 1.648387 7 Li s - 33 1.636655 2 H s 53 -1.619570 4 H s + 131 -5.095298 7 Li s 73 5.053158 5 Li s + 32 2.511811 2 H s 52 -2.497893 4 H s + 86 1.831301 5 Li dyy 144 -1.816492 7 Li dyy + 65 -1.681093 5 Li s 123 1.648688 7 Li s + 33 1.636587 2 H s 53 -1.619639 4 H s - Vector 84 Occ=0.000000D+00 E= 3.668201D-01 - MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.668396D-01 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.080935 6 Li s 14 12.430272 1 Li s - 103 1.555643 6 Li px 105 1.522138 6 Li pz - 15 1.508991 1 Li px 17 1.490507 1 Li pz - 94 1.473545 6 Li s 104 -1.458544 6 Li py - 16 1.229975 1 Li py 6 -1.092713 1 Li s + 102 -13.090876 6 Li s 14 12.470723 1 Li s + 103 1.556942 6 Li px 105 1.523406 6 Li pz + 15 1.513657 1 Li px 17 1.495120 1 Li pz + 94 1.470562 6 Li s 104 -1.458061 6 Li py + 16 1.235748 1 Li py 6 -1.105713 1 Li s - Vector 85 Occ=0.000000D+00 E= 3.686631D-01 + Vector 85 Occ=0.000000D+00 E= 3.686790D-01 MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.716772 1 Li s 73 -5.494793 5 Li s - 131 -5.495460 7 Li s 102 4.955149 6 Li s - 10 -3.591769 1 Li s 98 -3.391031 6 Li s - 69 3.135747 5 Li s 127 3.135698 7 Li s - 6 -3.099732 1 Li s 94 -2.871676 6 Li s + 14 6.689453 1 Li s 73 -5.501359 5 Li s + 131 -5.503787 7 Li s 102 4.997941 6 Li s + 10 -3.591106 1 Li s 98 -3.392330 6 Li s + 69 3.134183 5 Li s 127 3.134284 7 Li s + 6 -3.098064 1 Li s 94 -2.876177 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.794358D-01 - MO Center= -8.9D-03, 3.6D-02, 3.1D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.794495D-01 + MO Center= -9.3D-03, 3.7D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.461281 5 Li s 131 -5.434479 7 Li s - 123 1.303352 7 Li s 65 -1.283184 5 Li s - 127 1.129994 7 Li s 69 -1.092624 5 Li s - 75 -1.084236 5 Li py 133 1.073737 7 Li py - 144 -0.879427 7 Li dyy 86 0.863686 5 Li dyy + 73 5.469496 5 Li s 131 -5.445266 7 Li s + 123 1.304589 7 Li s 65 -1.284143 5 Li s + 127 1.131557 7 Li s 69 -1.093350 5 Li s + 75 -1.086455 5 Li py 133 1.076340 7 Li py + 144 -0.879747 7 Li dyy 86 0.863816 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.831377D-01 - MO Center= -6.1D-02, 7.0D-01, 2.6D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.831421D-01 + MO Center= -6.1D-02, 7.0D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.969165 7 Li px 68 0.925835 5 Li pz - 126 -0.922956 7 Li pz 66 0.908877 5 Li px - 120 0.667290 7 Li px 128 0.646940 7 Li px - 64 -0.641195 5 Li pz 72 -0.617312 5 Li pz - 130 0.615255 7 Li pz 122 0.610842 7 Li pz + 124 -0.968827 7 Li px 68 0.925491 5 Li pz + 126 -0.923018 7 Li pz 66 0.908939 5 Li px + 120 0.667082 7 Li px 128 0.646948 7 Li px + 64 -0.640968 5 Li pz 72 -0.617333 5 Li pz + 130 0.615494 7 Li pz 122 0.611022 7 Li pz - Vector 88 Occ=0.000000D+00 E= 3.848008D-01 + Vector 88 Occ=0.000000D+00 E= 3.848089D-01 MO Center= 4.5D-02, -9.8D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.820337 6 Li s 14 -3.001729 1 Li s - 98 2.733553 6 Li s 94 2.430028 6 Li s - 6 -1.877105 1 Li s 112 -1.654803 6 Li dxx - 117 -1.653317 6 Li dzz 115 -1.531121 6 Li dyy - 10 -1.472648 1 Li s 24 1.294021 1 Li dxx + 102 3.823203 6 Li s 14 -3.006188 1 Li s + 98 2.731781 6 Li s 94 2.429627 6 Li s + 6 -1.876586 1 Li s 112 -1.654302 6 Li dxx + 117 -1.652822 6 Li dzz 115 -1.530596 6 Li dyy + 10 -1.472948 1 Li s 24 1.293655 1 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.866489D-01 - MO Center= 3.6D-03, -2.0D-01, -4.5D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 3.866571D-01 + MO Center= 4.1D-03, -2.0D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.842070 5 Li s 127 2.819548 7 Li s - 14 -2.531583 1 Li s 10 -2.458926 1 Li s - 32 1.543449 2 H s 52 1.543701 4 H s - 65 1.518518 5 Li s 6 -1.505143 1 Li s - 123 1.495841 7 Li s 67 1.331630 5 Li py + 69 2.839544 5 Li s 127 2.816697 7 Li s + 14 -2.534456 1 Li s 10 -2.455435 1 Li s + 32 1.543345 2 H s 52 1.543553 4 H s + 65 1.518513 5 Li s 6 -1.503432 1 Li s + 123 1.495514 7 Li s 67 1.332145 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.058857D-01 + Vector 90 Occ=0.000000D+00 E= 4.059085D-01 MO Center= -3.2D-02, -9.8D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.599662 2 H s 52 -3.600987 4 H s - 131 -2.179472 7 Li s 73 2.160062 5 Li s - 97 -1.939404 6 Li pz 9 -1.920121 1 Li pz - 95 1.901958 6 Li px 7 1.884153 1 Li px - 53 1.028121 4 H s 33 -1.003518 2 H s + 32 3.600225 2 H s 52 -3.601588 4 H s + 131 -2.185803 7 Li s 73 2.165368 5 Li s + 97 -1.938939 6 Li pz 9 -1.920046 1 Li pz + 95 1.901483 6 Li px 7 1.884032 1 Li px + 53 1.027499 4 H s 33 -1.002863 2 H s - Vector 91 Occ=0.000000D+00 E= 4.217722D-01 - MO Center= 5.8D-02, -9.9D-01, 5.3D-02, r^2= 9.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.217800D-01 + MO Center= 5.7D-02, -9.9D-01, 5.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.035470 6 Li s 73 -1.711704 5 Li s - 131 -1.698796 7 Li s 14 1.373801 1 Li s - 69 1.301275 5 Li s 127 1.302382 7 Li s - 96 -1.045782 6 Li py 8 -0.822645 1 Li py - 92 0.781952 6 Li py 10 -0.750769 1 Li s + 102 2.038796 6 Li s 73 -1.716716 5 Li s + 131 -1.704487 7 Li s 14 1.381385 1 Li s + 69 1.298955 5 Li s 127 1.300147 7 Li s + 96 -1.045338 6 Li py 8 -0.823772 1 Li py + 92 0.781873 6 Li py 10 -0.749270 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.325279D-01 + Vector 92 Occ=0.000000D+00 E= 4.325416D-01 MO Center= -1.7D-01, -4.8D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.093357 1 Li dxz 14 2.053474 1 Li s - 114 -2.022346 6 Li dxz 102 -1.875513 6 Li s - 8 -1.767918 1 Li py 7 1.650429 1 Li px - 95 1.646654 6 Li px 9 1.621260 1 Li pz - 97 1.618679 6 Li pz 149 1.307105 8 H s + 26 2.092760 1 Li dxz 14 2.051430 1 Li s + 114 -2.021568 6 Li dxz 102 -1.875634 6 Li s + 8 -1.767265 1 Li py 7 1.650161 1 Li px + 95 1.646428 6 Li px 9 1.620989 1 Li pz + 97 1.618443 6 Li pz 149 1.306683 8 H s - Vector 93 Occ=0.000000D+00 E= 4.514833D-01 + Vector 93 Occ=0.000000D+00 E= 4.514299D-01 MO Center= 6.7D-02, 7.1D-01, 6.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 1.939594 5 Li s 123 1.940214 7 Li s - 86 -1.646353 5 Li dyy 144 -1.624861 7 Li dyy - 52 1.615102 4 H s 32 1.559362 2 H s - 67 1.368860 5 Li py 125 1.343608 7 Li py - 88 -1.225237 5 Li dzz 141 -1.225786 7 Li dxx + 65 1.938130 5 Li s 123 1.938816 7 Li s + 86 -1.645881 5 Li dyy 52 1.621987 4 H s + 144 -1.624484 7 Li dyy 32 1.566410 2 H s + 67 1.368059 5 Li py 125 1.342914 7 Li py + 88 -1.224545 5 Li dzz 141 -1.225162 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.619845D-01 + Vector 94 Occ=0.000000D+00 E= 4.620026D-01 MO Center= -3.2D-02, -1.0D+00, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.597364 2 H s 53 4.559751 4 H s - 32 -4.133743 2 H s 52 -4.061467 4 H s - 127 -2.276693 7 Li s 69 -2.252847 5 Li s - 14 1.539368 1 Li s 102 1.344859 6 Li s - 31 1.322213 2 H s 51 1.305249 4 H s + 33 4.599217 2 H s 53 4.561508 4 H s + 32 -4.131380 2 H s 52 -4.058939 4 H s + 127 -2.277617 7 Li s 69 -2.253759 5 Li s + 14 1.538421 1 Li s 102 1.346133 6 Li s + 31 1.322156 2 H s 51 1.305149 4 H s - Vector 95 Occ=0.000000D+00 E= 4.650575D-01 - MO Center= 6.1D-02, -1.1D+00, 5.5D-02, r^2= 9.7D+00 + Vector 95 Occ=0.000000D+00 E= 4.650722D-01 + MO Center= 6.1D-02, -1.1D+00, 5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.810965 6 Li pz 95 -1.787073 6 Li px - 9 -1.742513 1 Li pz 7 1.722557 1 Li px - 116 1.026962 6 Li dyz 113 -1.006800 6 Li dxy - 124 -0.933102 7 Li px 68 0.914609 5 Li pz - 142 0.853900 7 Li dxy 25 0.841542 1 Li dxy + 97 1.810265 6 Li pz 95 -1.786369 6 Li px + 9 -1.742446 1 Li pz 7 1.722475 1 Li px + 116 1.026002 6 Li dyz 113 -1.005848 6 Li dxy + 124 -0.932257 7 Li px 68 0.913779 5 Li pz + 142 0.853246 7 Li dxy 25 0.841891 1 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.701765D-01 + Vector 96 Occ=0.000000D+00 E= 4.701999D-01 MO Center= -1.0D-01, -1.0D+00, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.434789 4 H s 32 3.397583 2 H s - 53 2.898044 4 H s 33 -2.813413 2 H s - 67 -1.715885 5 Li py 125 1.724204 7 Li py - 144 -1.558198 7 Li dyy 86 1.548184 5 Li dyy - 69 -1.537739 5 Li s 127 1.489069 7 Li s + 52 -3.435810 4 H s 32 3.398402 2 H s + 53 2.897912 4 H s 33 -2.813119 2 H s + 67 -1.716434 5 Li py 125 1.724705 7 Li py + 144 -1.558575 7 Li dyy 86 1.548614 5 Li dyy + 69 -1.538022 5 Li s 127 1.489248 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.991908D-01 + Vector 97 Occ=0.000000D+00 E= 4.992642D-01 MO Center= 7.6D-02, 2.1D+00, 8.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.863534 6 Li s 14 5.444251 1 Li s - 42 4.311429 3 H s 149 -4.272528 8 H s - 43 -4.025288 3 H s 150 3.875044 8 H s - 41 -1.163314 3 H s 148 1.166940 8 H s - 103 0.897516 6 Li px 105 0.881832 6 Li pz + 102 -5.860682 6 Li s 14 5.441048 1 Li s + 42 4.311865 3 H s 149 -4.272985 8 H s + 43 -4.024961 3 H s 150 3.874866 8 H s + 41 -1.163557 3 H s 148 1.167149 8 H s + 103 0.897328 6 Li px 105 0.881643 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.266469D-01 + Vector 98 Occ=0.000000D+00 E= 5.266701D-01 MO Center= -2.3D-02, -3.7D-01, -2.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.690341 1 Li s 102 -8.712765 6 Li s - 7 -3.577603 1 Li px 95 -3.575796 6 Li px - 9 -3.521171 1 Li pz 97 -3.509397 6 Li pz - 24 -3.061550 1 Li dxx 112 3.065986 6 Li dxx - 29 -3.026936 1 Li dzz 117 3.026387 6 Li dzz + 14 8.696846 1 Li s 102 -8.719027 6 Li s + 7 -3.577362 1 Li px 95 -3.575440 6 Li px + 9 -3.520909 1 Li pz 97 -3.509030 6 Li pz + 24 -3.061621 1 Li dxx 112 3.066003 6 Li dxx + 29 -3.027001 1 Li dzz 117 3.026403 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.550118D-01 + MO Center= -7.8D-03, 3.0D-01, -7.5D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.582072 5 Li s 131 -3.566974 7 Li s + 65 2.096677 5 Li s 123 -2.095343 7 Li s + 33 -1.991101 2 H s 53 1.980925 4 H s + 67 1.744352 5 Li py 125 -1.719919 7 Li py + 86 -1.584703 5 Li dyy 144 1.564105 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.579746D-01 + MO Center= -2.8D-03, -3.7D-01, -2.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.549967 6 Li s 6 3.481681 1 Li s + 33 1.977743 2 H s 53 1.965859 4 H s + 102 1.863874 6 Li s 14 1.708823 1 Li s + 112 -1.691147 6 Li dxx 117 -1.692606 6 Li dzz + 24 -1.657215 1 Li dxx 29 -1.659783 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.837404D-01 + MO Center= 1.6D-02, 5.4D-01, 1.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.637435 2 H s 52 -2.622971 4 H s + 123 -1.619585 7 Li s 65 1.609956 5 Li s + 88 -0.813651 5 Li dzz 141 0.809652 7 Li dxx + 146 0.762188 7 Li dzz 83 -0.754138 5 Li dxx + 131 -0.734356 7 Li s 73 0.728992 5 Li s + + Vector 102 Occ=0.000000D+00 E= 7.584024D-01 + MO Center= 5.2D-04, 5.5D-02, 7.4D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.175329 7 Li s 65 2.144612 5 Li s + 52 1.671397 4 H s 32 -1.653608 2 H s + 141 1.182459 7 Li dxx 88 -1.170137 5 Li dzz + 146 1.167479 7 Li dzz 83 -1.132744 5 Li dxx + 131 -1.072884 7 Li s 73 1.049272 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.702466D-01 + MO Center= 6.5D-03, -3.1D-01, -9.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.819778 6 Li s 6 2.328748 1 Li s + 10 -1.432747 1 Li s 97 1.425859 6 Li pz + 73 -1.406410 5 Li s 95 1.393172 6 Li px + 131 -1.393391 7 Li s 27 -1.347046 1 Li dyy + 126 -1.239347 7 Li pz 66 -1.203968 5 Li px + + Vector 104 Occ=0.000000D+00 E= 7.715489D-01 + MO Center= -7.8D-02, -1.1D+00, 3.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.889451 1 Li dxx 9 -0.878734 1 Li pz + 112 0.875355 6 Li dxx 29 -0.868426 1 Li dzz + 95 -0.863364 6 Li px 7 0.834012 1 Li px + 117 -0.823031 6 Li dzz 97 0.783684 6 Li pz + 37 -0.665253 2 H px 39 -0.657810 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.793581D-01 + MO Center= 4.8D-02, 3.2D-01, 3.2D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.611096 1 Li s 94 2.458394 6 Li s + 73 -2.327561 5 Li s 131 -2.299757 7 Li s + 68 1.935168 5 Li pz 126 -1.928181 7 Li pz + 66 -1.914339 5 Li px 124 1.893918 7 Li px + 65 -1.819598 5 Li s 123 -1.802591 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.033865D-01 + MO Center= 3.9D-02, 1.4D+00, 4.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.143179 2 H s 52 -1.132102 4 H s + 6 1.124100 1 Li s 94 1.093435 6 Li s + 41 -0.766737 3 H s 148 -0.749153 8 H s + 27 -0.741519 1 Li dyy 42 0.735674 3 H s + 149 0.731846 8 H s 67 -0.684125 5 Li py + + Vector 107 Occ=0.000000D+00 E= 8.650651D-01 + MO Center= 4.9D-03, 1.6D+00, 2.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.247430 2 H s 52 -1.238614 4 H s + 123 -0.965812 7 Li s 65 0.927959 5 Li s + 49 0.824822 3 H pz 47 -0.809811 3 H px + 156 -0.794939 8 H pz 154 0.780363 8 H px + 126 0.564732 7 Li pz 66 -0.551944 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.675601D-01 + MO Center= 9.8D-03, -2.9D-02, 8.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.963607 2 H s 52 -2.945307 4 H s + 123 -2.182154 7 Li s 65 2.100597 5 Li s + 125 1.143792 7 Li py 67 -1.110579 5 Li py + 53 0.899219 4 H s 33 -0.879593 2 H s + 145 -0.850425 7 Li dyz 84 0.803096 5 Li dxy + + Vector 109 Occ=0.000000D+00 E= 8.748830D-01 + MO Center= 4.2D-02, -4.7D-01, -4.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.897591 5 Li s 123 1.774816 7 Li s + 102 0.944104 6 Li s 67 -0.815875 5 Li py + 125 -0.744209 7 Li py 73 -0.706142 5 Li s + 131 -0.661386 7 Li s 84 0.561136 5 Li dxy + 87 -0.563839 5 Li dyz 145 0.531659 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.947714D-01 + MO Center= 3.3D-02, 1.2D+00, 3.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.012704 6 Li s 14 4.736716 1 Li s + 95 -1.680855 6 Li px 7 -1.653496 1 Li px + 97 -1.649908 6 Li pz 9 -1.630051 1 Li pz + 48 -1.076453 3 H py 6 -1.061630 1 Li s + 26 -1.052675 1 Li dxz 42 1.057351 3 H s + + Vector 111 Occ=0.000000D+00 E= 9.257857D-01 + MO Center= 1.8D-02, -1.2D-01, 1.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.264721 2 H s 52 3.267642 4 H s + 65 -1.340787 5 Li s 123 -1.321546 7 Li s + 149 1.080733 8 H s 42 1.026176 3 H s + 14 -0.950178 1 Li s 69 0.825113 5 Li s + 127 0.825958 7 Li s 94 -0.757808 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.106737D+00 + MO Center= -2.8D-02, 4.0D-01, 6.8D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.890732 5 Li dxy 139 -0.887567 7 Li dyz + 136 -0.868586 7 Li dxy 81 0.843600 5 Li dyz + 84 -0.596051 5 Li dxy 145 0.590968 7 Li dyz + 142 0.572989 7 Li dxy 87 -0.558209 5 Li dyz + 9 -0.360014 1 Li pz 7 0.351883 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.117343D+00 + MO Center= -2.0D-02, 5.5D-01, 5.8D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061933 2 H s 53 -1.048700 4 H s + 65 -0.715388 5 Li s 123 0.703089 7 Li s + 81 -0.669391 5 Li dyz 136 0.649183 7 Li dxy + 139 -0.617946 7 Li dyz 79 0.609963 5 Li dxz + 137 -0.612702 7 Li dxz 78 0.603216 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.117637D+00 + MO Center= -1.2D-02, 5.3D-01, -1.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -1.093389 3 H s 148 1.083919 8 H s + 10 1.028975 1 Li s 98 -1.030463 6 Li s + 78 0.925041 5 Li dxy 139 0.894840 7 Li dyz + 136 0.857682 7 Li dxy 81 0.847446 5 Li dyz + 150 0.671140 8 H s 43 -0.665549 3 H s + + Vector 115 Occ=0.000000D+00 E= 1.120196D+00 + MO Center= -2.1D-02, 3.2D-01, -1.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.639763 5 Li dxx 140 -0.639290 7 Li dzz + 82 -0.609062 5 Li dzz 135 0.607533 7 Li dxx + 88 0.495114 5 Li dzz 141 -0.495709 7 Li dxx + 146 0.443763 7 Li dzz 83 -0.438231 5 Li dxx + 9 -0.353197 1 Li pz 95 -0.347346 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.127989D+00 + MO Center= 1.4D-02, -1.9D-01, -3.2D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.328645 1 Li s 98 -2.272855 6 Li s + 41 1.213035 3 H s 94 -1.215377 6 Li s + 6 1.191029 1 Li s 148 -1.191069 8 H s + 14 0.935364 1 Li s 102 -0.779052 6 Li s + 11 0.619832 1 Li px 13 0.610613 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.148937D+00 + MO Center= -7.1D-02, 2.7D-01, -4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.596148 2 H s 53 1.541388 4 H s + 14 1.521323 1 Li s 73 -1.516687 5 Li s + 102 1.523424 6 Li s 131 -1.414769 7 Li s + 10 -1.043083 1 Li s 137 -0.835434 7 Li dxz + 79 -0.794603 5 Li dxz 98 -0.793242 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.151618D+00 + MO Center= -5.6D-05, -4.6D-01, -4.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.826984 5 Li s 123 -1.806891 7 Li s + 69 1.785368 5 Li s 127 -1.739269 7 Li s + 131 1.710012 7 Li s 73 -1.626903 5 Li s + 53 -1.041336 4 H s 33 0.955457 2 H s + 79 0.851842 5 Li dxz 137 -0.809877 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.164106D+00 + MO Center= 1.6D-01, -6.0D-01, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.329763 1 Li s 69 -2.191063 5 Li s + 127 -2.189213 7 Li s 6 1.973311 1 Li s + 98 1.554649 6 Li s 108 1.076591 6 Li dxz + 73 0.960753 5 Li s 131 0.961443 7 Li s + 102 -0.943069 6 Li s 14 -0.931751 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.164590D+00 + MO Center= -1.9D-01, -9.0D-01, -1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.491051 6 Li s 6 -2.800362 1 Li s + 98 1.909772 6 Li s 115 -1.381862 6 Li dyy + 27 1.349923 1 Li dyy 26 -1.182201 1 Li dxz + 20 1.076323 1 Li dxz 69 -0.862102 5 Li s + 127 -0.857330 7 Li s 117 -0.833169 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.171387D+00 + MO Center= 1.9D-02, -1.2D+00, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.886923 6 Li dyz 22 -0.882238 1 Li dyz + 107 -0.878981 6 Li dxy 19 0.867442 1 Li dxy + 28 0.809299 1 Li dyz 116 -0.811176 6 Li dyz + 25 -0.799709 1 Li dxy 113 0.803270 6 Li dxy + 7 -0.491179 1 Li px 9 0.491704 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.182386D+00 + MO Center= -1.5D-01, -7.8D-01, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.610121 2 H s 53 1.561747 4 H s + 123 -1.383057 7 Li s 65 -1.355078 5 Li s + 69 -1.092478 5 Li s 127 -1.087689 7 Li s + 6 0.971137 1 Li s 21 -0.798127 1 Li dyy + 109 -0.698471 6 Li dyy 94 0.575272 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.193304D+00 + MO Center= -5.1D-02, -9.4D-02, -7.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.351792 4 H s 33 1.305442 2 H s + 79 -0.939137 5 Li dxz 137 0.935230 7 Li dxz + 85 0.918656 5 Li dxz 143 -0.918582 7 Li dxz + 65 0.725532 5 Li s 123 -0.683214 7 Li s + 88 -0.452593 5 Li dzz 80 -0.436168 5 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.194609D+00 + MO Center= 7.1D-03, -1.1D+00, -2.4D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.085711 1 Li s 94 -2.029965 6 Li s + 14 -1.274157 1 Li s 10 1.234614 1 Li s + 98 -1.223990 6 Li s 102 1.224817 6 Li s + 108 1.103660 6 Li dxz 20 -1.076355 1 Li dxz + 26 1.032814 1 Li dxz 114 -1.037885 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.228785D+00 + MO Center= 5.2D-01, -5.9D-01, 5.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.848822 1 Li s 94 2.735515 6 Li s + 102 -1.881999 6 Li s 123 1.175020 7 Li s + 65 1.156396 5 Li s 107 0.991919 6 Li dxy + 110 0.963856 6 Li dyz 117 -0.891093 6 Li dzz + 112 -0.879019 6 Li dxx 7 -0.838564 1 Li px + + Vector 126 Occ=0.000000D+00 E= 1.229454D+00 + MO Center= -4.5D-01, -4.3D-01, -4.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604576 1 Li s 102 2.336536 6 Li s + 123 1.573491 7 Li s 65 1.543503 5 Li s + 14 -1.272884 1 Li s 19 -0.943520 1 Li dxy + 22 -0.937806 1 Li dyz 27 -0.917908 1 Li dyy + 24 -0.901736 1 Li dxx 29 -0.901169 1 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.257905D+00 + MO Center= 8.7D-02, -8.6D-01, 7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.609345 6 Li dyz 107 0.591955 6 Li dxy + 65 -0.495148 5 Li s 106 -0.474049 6 Li dxx + 111 0.472596 6 Li dzz 23 0.465007 1 Li dzz + 123 0.461620 7 Li s 18 -0.458234 1 Li dxx + 19 -0.432041 1 Li dxy 22 0.430904 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.273406D+00 + MO Center= -1.4D-01, -4.9D-01, -1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.033769 5 Li s 123 -4.019338 7 Li s + 88 -1.543744 5 Li dzz 141 1.544261 7 Li dxx + 83 -1.513900 5 Li dxx 86 -1.506372 5 Li dyy + 146 1.512884 7 Li dzz 144 1.501574 7 Li dyy + 80 -0.932186 5 Li dyy 138 0.926722 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.281014D+00 + MO Center= -1.7D-02, -7.4D-01, -3.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.372720 5 Li s 123 3.371184 7 Li s + 94 1.939436 6 Li s 6 1.883468 1 Li s + 10 -1.146474 1 Li s 98 -1.103585 6 Li s + 69 1.073863 5 Li s 127 1.073246 7 Li s + 86 -1.005105 5 Li dyy 144 -1.009149 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.315495D+00 + MO Center= 8.2D-03, -5.9D-01, 1.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.599038 5 Li s 131 -0.583682 7 Li s + 138 0.574543 7 Li dyy 80 -0.569086 5 Li dyy + 111 0.503221 6 Li dzz 106 -0.500300 6 Li dxx + 18 0.470268 1 Li dxx 23 -0.469523 1 Li dzz + 38 -0.425806 2 H py 58 0.426169 4 H py + + Vector 131 Occ=0.000000D+00 E= 1.335549D+00 + MO Center= 1.2D-01, 1.6D+00, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.189640 3 H s 148 -5.121128 8 H s + 154 2.498821 8 H px 102 -2.463011 6 Li s + 156 2.461828 8 H pz 47 2.441823 3 H px + 49 2.404222 3 H pz 42 1.741833 3 H s + 149 -1.436405 8 H s 14 1.327744 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.346447D+00 + MO Center= -7.8D-02, 3.8D-02, -8.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.268805 1 Li s 148 -2.152114 8 H s + 41 1.996969 3 H s 73 -1.463252 5 Li s + 131 -1.456048 7 Li s 123 1.266885 7 Li s + 65 1.240413 5 Li s 6 -1.234023 1 Li s + 8 -1.229022 1 Li py 94 -1.208959 6 Li s + + Vector 133 Occ=0.000000D+00 E= 1.470844D+00 + MO Center= -5.4D-02, -1.2D-01, -3.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.714681 7 Li s 65 12.615231 5 Li s + 6 10.243411 1 Li s 94 9.527591 6 Li s + 141 -4.270591 7 Li dxx 144 -4.266377 7 Li dyy + 146 -4.277086 7 Li dzz 83 -4.237689 5 Li dxx + 86 -4.235950 5 Li dyy 88 -4.243202 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.486548D+00 + MO Center= -3.4D-03, 8.2D-01, -8.0D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.515179 5 Li s 123 -16.471564 7 Li s + 86 -5.614807 5 Li dyy 144 5.593176 7 Li dyy + 83 -5.473065 5 Li dxx 88 -5.466379 5 Li dzz + 141 5.448450 7 Li dxx 146 5.468145 7 Li dzz + 61 -2.826386 5 Li s 119 2.818842 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.551339D+00 + MO Center= 1.2D-01, -6.9D-01, 1.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.289880 6 Li s 6 13.005746 1 Li s + 65 -10.567144 5 Li s 123 -10.509045 7 Li s + 115 -5.507120 6 Li dyy 112 -5.353327 6 Li dxx + 117 -5.348755 6 Li dzz 27 -4.723280 1 Li dyy + 24 -4.553867 1 Li dxx 29 -4.557758 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.566455D+00 + MO Center= -1.3D-01, -1.5D+00, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.455434 1 Li s 94 -15.932749 6 Li s + 24 -6.469292 1 Li dxx 29 -6.451331 1 Li dzz + 27 -5.965703 1 Li dyy 112 5.888529 6 Li dxx + 117 5.868375 6 Li dzz 115 5.400313 6 Li dyy + 14 3.329773 1 Li s 102 -3.142375 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.298218D+00 + MO Center= 5.2D-02, 1.8D+00, 6.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.695430 5 Li s 127 -1.693515 7 Li s + 41 1.572177 3 H s 148 1.546862 8 H s + 14 1.423470 1 Li s 43 1.423282 3 H s + 42 -1.401132 3 H s 73 -1.388831 5 Li s + 131 -1.385861 7 Li s 149 -1.323625 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.317973D+00 + MO Center= 7.4D-02, 2.1D+00, 8.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.572074 8 H s 41 3.530086 3 H s + 42 -2.160304 3 H s 149 2.161691 8 H s + 43 1.778261 3 H s 150 -1.754996 8 H s + 102 1.699511 6 Li s 14 -1.496063 1 Li s + 147 1.130674 8 H s 40 -1.101281 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.366680D+00 + MO Center= 8.3D-03, -1.0D+00, -4.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.909370 4 H s 32 2.857266 2 H s + 51 2.000819 4 H s 31 -1.957374 2 H s + 53 1.524910 4 H s 33 -1.477524 2 H s + 50 -1.177115 4 H s 30 1.151356 2 H s + 131 -0.923453 7 Li s 73 0.914838 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.369876D+00 + MO Center= -3.9D-02, -7.4D-01, 7.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.535563 2 H s 52 2.463107 4 H s + 33 -1.941237 2 H s 31 -1.927645 2 H s + 53 -1.906323 4 H s 51 -1.880324 4 H s + 30 1.135452 2 H s 50 1.107942 4 H s + 98 0.716212 6 Li s 94 0.700420 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.168669D+00 + MO Center= 6.5D-02, 2.1D+00, 7.5D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.778645 5 Li s 123 0.778560 7 Li s + 148 0.724755 8 H s 41 0.714232 3 H s + 44 0.528883 3 H px 151 -0.526118 8 H px + 46 0.521089 3 H pz 153 -0.518007 8 H pz + 149 -0.504965 8 H s 42 -0.500735 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.702579D+00 + MO Center= 4.6D-02, 1.5D+00, 6.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.687551 2 H s 52 -0.677344 4 H s + 46 0.571011 3 H pz 153 0.569485 8 H pz + 44 -0.562433 3 H px 151 -0.562165 8 H px + 49 -0.361270 3 H pz 156 -0.357777 8 H pz + 47 0.355312 3 H px 154 0.353699 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.715137D+00 + MO Center= 5.9D-02, 1.3D+00, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.019730 5 Li s 123 1.019389 7 Li s + 14 -0.814149 1 Li s 152 0.782860 8 H py + 73 0.757665 5 Li s 131 0.750752 7 Li s + 45 0.737029 3 H py 102 -0.684624 6 Li s + 42 0.649956 3 H s 88 -0.610383 5 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.778601D+00 + MO Center= -5.2D-04, 1.6D-01, -3.4D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.130745 6 Li s 6 1.113813 1 Li s + 14 -0.814442 1 Li s 102 0.685238 6 Li s + 98 0.662333 6 Li s 45 0.603826 3 H py + 10 -0.589663 1 Li s 152 -0.520547 8 H py + 54 -0.498953 4 H px 34 -0.490265 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.794459D+00 + MO Center= -9.5D-02, 1.1D-01, -9.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.054531 2 H s 52 -1.057644 4 H s + 65 0.548249 5 Li s 46 -0.542256 3 H pz + 123 -0.538214 7 Li s 44 0.534341 3 H px + 35 -0.446971 2 H py 55 0.443989 4 H py + 36 0.435163 2 H pz 54 -0.431365 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.797974D+00 + MO Center= 1.6D-01, 1.4D+00, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 -0.688271 8 H pz 151 0.678049 8 H px + 32 0.569010 2 H s 52 -0.571783 4 H s + 156 0.533908 8 H pz 154 -0.525777 8 H px + 46 0.432942 3 H pz 44 -0.426357 3 H px + 49 -0.355271 3 H pz 47 0.350024 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.844691D+00 + MO Center= 2.2D-02, -9.4D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.677003 4 H px 36 -0.644061 2 H pz + 56 0.612324 4 H pz 34 -0.604003 2 H px + 57 -0.520838 4 H px 39 0.495357 2 H pz + 59 -0.471073 4 H pz 37 0.464601 2 H px + 7 -0.357477 1 Li px 97 -0.336269 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.850495D+00 + MO Center= -2.4D-02, 8.3D-01, 5.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.311193 6 Li s 14 2.273019 1 Li s + 9 -0.798671 1 Li pz 7 -0.792615 1 Li px + 95 -0.772011 6 Li px 45 0.744281 3 H py + 97 -0.741055 6 Li pz 152 -0.689870 8 H py + 112 0.653157 6 Li dxx 48 -0.635025 3 H py + + Vector 149 Occ=0.000000D+00 E= 3.888040D+00 + MO Center= 3.5D-02, -2.6D-01, 8.9D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.407553 4 H s 32 1.398896 2 H s + 65 -0.941582 5 Li s 123 -0.936466 7 Li s + 55 -0.738418 4 H py 35 -0.720735 2 H py + 58 0.623403 4 H py 38 0.607756 2 H py + 6 -0.565242 1 Li s 14 -0.542882 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.893443D+00 + MO Center= -2.3D-02, -1.0D+00, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.753966 2 H py 55 -0.741584 4 H py + 38 -0.652907 2 H py 58 0.642833 4 H py + 125 -0.468930 7 Li py 67 0.465959 5 Li py + 56 0.412128 4 H pz 34 -0.396477 2 H px + 131 -0.378605 7 Li s 36 0.372210 2 H pz + + Vector 151 Occ=0.000000D+00 E= 3.940083D+00 + MO Center= -2.3D-02, -1.1D+00, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.590255 2 H pz 56 0.591399 4 H pz + 34 0.586957 2 H px 54 -0.573771 4 H px + 6 0.562375 1 Li s 94 0.549851 6 Li s + 39 0.521113 2 H pz 59 -0.521472 4 H pz + 37 -0.517547 2 H px 57 0.506685 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.313461D+00 + MO Center= -4.9D-02, 7.3D-01, 3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.223150 7 Li s 65 3.149535 5 Li s + 118 1.171296 7 Li s 60 -1.144141 5 Li s + 119 -0.939526 7 Li s 61 0.917624 5 Li s + 144 0.818833 7 Li dyy 141 0.812333 7 Li dxx + 146 0.814327 7 Li dzz 83 -0.797132 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.323236D+00 + MO Center= 1.0D-01, 5.7D-01, 3.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.989272 5 Li s 123 2.916954 7 Li s + 60 -1.127885 5 Li s 118 -1.101072 7 Li s + 94 1.081344 6 Li s 61 0.923271 5 Li s + 119 0.901492 7 Li s 86 -0.737773 5 Li dyy + 144 -0.720346 7 Li dyy 88 -0.697951 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.325605D+00 + MO Center= -1.0D-01, -1.3D+00, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.259217 1 Li s 94 -3.089017 6 Li s + 1 -1.154146 1 Li s 89 1.067470 6 Li s + 2 0.915453 1 Li s 27 -0.840148 1 Li dyy + 90 -0.839639 6 Li s 24 -0.813708 1 Li dxx + 29 -0.815258 1 Li dzz 112 0.748975 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.382729D+00 + MO Center= -2.0D-02, -1.3D+00, -2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.011031 6 Li s 6 2.987145 1 Li s + 1 -1.115965 1 Li s 89 -1.121177 6 Li s + 2 0.912186 1 Li s 90 0.913820 6 Li s + 112 -0.771939 6 Li dxx 117 -0.772062 6 Li dzz + 24 -0.757209 1 Li dxx 29 -0.756960 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.959384D+00 + MO Center= 6.4D-02, 2.1D+00, 7.5D-02, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.509482 3 H s 148 -1.515226 8 H s + 47 0.957585 3 H px 154 0.959814 8 H px + 49 0.942982 3 H pz 156 0.945543 8 H pz + 42 0.912470 3 H s 149 -0.913634 8 H s + 44 -0.808768 3 H px 151 -0.809803 8 H px alpha - beta orbital overlaps @@ -41843,72 +65577,72 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 16 15 19 17 18 21 - overlap 0.862 0.823 0.967 0.865 0.981 0.968 0.795 0.792 0.905 0.867 + overlap 0.862 0.822 0.967 0.865 0.981 0.968 0.791 0.792 0.906 0.869 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 23 27 28 22 20 25 26 29 30 - overlap 0.561 0.679 0.965 0.597 0.577 0.942 0.756 0.869 0.791 0.790 + beta 22 23 27 28 24 20 25 26 29 30 + overlap 0.617 0.881 0.965 0.593 0.556 0.943 0.765 0.863 0.788 0.849 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 36 37 37 38 39 41 - overlap 0.862 0.966 0.921 0.877 0.913 0.653 0.687 0.793 0.793 0.748 + beta 32 31 33 35 36 34 37 38 39 40 + overlap 0.926 0.964 0.929 0.880 0.938 0.800 0.829 0.797 0.789 0.892 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 45 44 48 46 47 49 50 - overlap 0.765 0.866 0.964 0.899 0.858 0.872 0.875 0.872 0.964 0.967 + beta 41 42 43 45 44 48 46 47 49 50 + overlap 0.876 0.866 0.964 0.900 0.863 0.876 0.839 0.834 0.963 0.966 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.885 0.753 0.971 0.951 0.707 0.941 0.934 0.942 0.938 0.916 + overlap 0.883 0.756 0.971 0.950 0.705 0.941 0.909 0.918 0.938 0.915 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 71 - overlap 0.980 0.825 0.956 0.973 0.813 0.951 0.950 0.944 0.917 0.983 + overlap 0.980 0.825 0.956 0.973 0.812 0.951 0.950 0.944 0.917 0.983 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 70 73 74 75 76 78 77 79 80 - overlap 0.908 0.848 0.843 0.952 0.950 0.986 0.987 0.971 0.974 0.972 + overlap 0.907 0.848 0.842 0.952 0.950 0.986 0.987 0.971 0.975 0.972 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 85 89 87 88 90 - overlap 0.946 0.950 0.996 0.868 0.990 0.765 0.691 0.995 0.808 0.992 + overlap 0.947 0.950 0.996 0.868 0.990 0.765 0.691 0.995 0.808 0.992 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 97 92 93 94 96 95 98 99 100 - overlap 0.945 0.776 0.744 0.846 0.977 0.978 0.977 0.982 0.998 0.994 + overlap 0.946 0.776 0.741 0.843 0.977 0.978 0.977 0.982 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.968 0.969 0.801 0.803 0.998 0.997 0.779 0.779 0.998 0.998 + overlap 0.968 0.969 0.801 0.802 0.998 0.997 0.775 0.775 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 116 113 115 114 117 118 119 120 - overlap 0.994 0.717 0.754 0.889 0.719 0.753 0.681 0.910 0.720 0.836 + overlap 0.994 0.717 0.753 0.889 0.719 0.752 0.681 0.910 0.720 0.837 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 126 125 128 127 129 131 - overlap 0.991 0.902 0.987 0.860 0.960 0.960 0.910 0.923 0.986 0.964 + overlap 0.991 0.903 0.987 0.860 0.966 0.966 0.911 0.924 0.986 0.963 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 138 137 139 140 - overlap 0.977 0.963 0.993 0.998 0.857 0.861 0.984 0.999 1.000 0.999 + overlap 0.977 0.962 0.993 0.998 0.859 0.863 0.984 0.999 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 145 144 146 147 149 148 150 - overlap 0.990 0.945 0.936 0.822 0.975 0.775 0.885 0.928 0.963 0.999 + overlap 0.990 0.945 0.936 0.839 0.975 0.790 0.882 0.925 0.963 0.999 alpha 151 152 153 154 155 156 @@ -41923,13 +65657,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.02348276 y = -0.43976793 z = -0.02467074 + x = -0.02347960 y = -0.43993179 z = -0.02466877 moments of inertia (a.u.) ------------------ - 379.928457684521 -0.830834248561 87.354288144910 - -0.830834248561 436.513267162887 -0.280819440713 - 87.354288144910 -0.280819440713 377.034941396239 + 379.989616067791 -0.831110985219 87.374100659334 + -0.831110985219 436.594082530392 -0.281145275561 + 87.374100659334 -0.281145275561 377.094768827761 Multipole analysis of the density --------------------------------- @@ -41938,18 +65672,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.022162 0.166529 0.075444 -0.219811 - 1 0 1 0 0.142302 1.548459 2.400444 -3.806601 - 1 0 0 1 0.028431 0.169983 0.085662 -0.227213 + 1 1 0 0 0.023254 0.167518 0.075514 -0.219778 + 1 0 1 0 0.142877 1.550272 2.400956 -3.808352 + 1 0 0 1 0.029516 0.170975 0.085733 -0.227192 - 2 2 0 0 -4.450926 -58.722504 -43.778138 98.049716 - 2 1 1 0 0.306152 -0.181002 -0.612068 1.099222 - 2 1 0 1 -9.165129 13.333037 19.456359 -41.954524 - 2 0 2 0 -5.526890 -52.723958 -45.538539 92.735608 - 2 0 1 1 0.254117 -0.129747 -0.562026 0.945890 - 2 0 0 2 -4.165256 -59.191369 -44.410559 99.436672 + 2 2 0 0 -4.450265 -58.732877 -43.783884 98.066496 + 2 1 1 0 0.306278 -0.180948 -0.612261 1.099487 + 2 1 0 1 -9.169437 13.334284 19.459502 -41.963224 + 2 0 2 0 -5.525059 -52.730406 -45.545267 92.750614 + 2 0 1 1 0.254265 -0.129697 -0.562244 0.946206 + 2 0 0 2 -4.164474 -59.202001 -44.416485 99.454012 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -41965,26 +65759,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.212614 -2.614475 -2.191564 -0.001336 -0.001519 -0.001312 - 2 h -2.113837 -1.948220 2.069906 -0.000905 0.001759 0.000763 - 3 h -0.458939 3.942304 -0.429912 0.003039 -0.001043 0.002998 - 4 h 2.050239 -1.930206 -2.158360 0.000771 0.001784 -0.000946 - 5 li 3.157745 1.409795 -3.237847 -0.000040 0.000483 0.000391 - 6 li 2.116858 -2.748308 2.068648 0.001312 -0.001377 0.001287 - 7 li -3.195277 1.378653 3.219793 0.000358 0.000529 -0.000025 - 8 h 0.702589 3.852526 0.714061 -0.003197 -0.000617 -0.003154 + 1 li -2.212792 -2.614763 -2.191747 -0.001336 -0.001520 -0.001313 + 2 h -2.113849 -1.948263 2.069897 -0.000907 0.001757 0.000760 + 3 h -0.458767 3.942761 -0.429741 0.003093 -0.001049 0.003052 + 4 h 2.050233 -1.930247 -2.158367 0.000768 0.001782 -0.000948 + 5 li 3.158084 1.409654 -3.238176 -0.000038 0.000487 0.000391 + 6 li 2.117033 -2.748613 2.068820 0.001314 -0.001378 0.001289 + 7 li -3.195596 1.378512 3.220145 0.000358 0.000533 -0.000023 + 8 h 0.702418 3.853028 0.713896 -0.003253 -0.000611 -0.003209 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.18 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 5.68 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -29.68962030 -8.4D-04 0.00320 0.00159 0.08213 0.21583 693.2 +@ 9 -29.68961771 -8.4D-04 0.00325 0.00161 0.08222 0.21606 47.2 @@ -42019,9 +65813,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -42045,7 +65839,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -42057,1967 +65851,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 671.1 - Time prior to 1st pass: 671.1 + Time after variat. SCF: 47.4 + Time prior to 1st pass: 47.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6899188250 -4.80D+01 6.26D-04 6.32D-05 675.4 - 1.50D-04 5.96D-05 - d= 0,ls=0.0,diis 2 -29.6899481395 -2.93D-05 3.39D-04 3.34D-05 679.7 - 4.90D-05 2.30D-05 - d= 0,ls=0.0,diis 3 -29.6899785853 -3.04D-05 2.24D-04 5.30D-06 684.1 - 2.19D-05 3.28D-06 - d= 0,ls=0.0,diis 4 -29.6899818155 -3.23D-06 1.34D-04 2.47D-06 688.3 - 8.35D-06 1.46D-06 - d= 0,ls=0.0,diis 5 -29.6899866968 -4.88D-06 2.95D-05 1.59D-07 692.7 - 3.33D-06 8.79D-08 - d= 0,ls=0.0,diis 6 -29.6899869643 -2.68D-07 9.63D-06 9.24D-09 697.1 - 1.47D-06 6.55D-09 + d= 0,ls=0.0,diis 1 -29.6899185114 -4.80D+01 6.18D-04 6.31D-05 47.7 + 1.50D-04 5.98D-05 + d= 0,ls=0.0,diis 2 -29.6899483099 -2.98D-05 3.31D-04 3.26D-05 47.9 + 4.87D-05 2.27D-05 + d= 0,ls=0.0,diis 3 -29.6899783899 -3.01D-05 2.11D-04 5.02D-06 48.1 + 2.17D-05 3.14D-06 + d= 0,ls=0.0,diis 4 -29.6899815716 -3.18D-06 1.29D-04 2.21D-06 48.4 + 8.04D-06 1.31D-06 + d= 0,ls=0.0,diis 5 -29.6899858419 -4.27D-06 3.10D-05 1.70D-07 48.6 + 3.29D-06 9.32D-08 + d= 0,ls=0.0,diis 6 -29.6899861364 -2.94D-07 9.50D-06 9.49D-09 48.9 + 1.45D-06 6.70D-09 - Total DFT energy = -29.689986964312 - One electron energy = -75.147785473613 - Coulomb energy = 33.016530686051 - Exchange-Corr. energy = -5.823346448122 - Nuclear repulsion energy = 18.264614271371 + Total DFT energy = -29.689986136379 + One electron energy = -75.147310899097 + Coulomb energy = 33.016311484119 + Exchange-Corr. energy = -5.823345538714 + Nuclear repulsion energy = 18.264358817313 - Numeric. integr. density = 15.000011593152 + Numeric. integr. density = 15.000011675612 - Total iterative time = 26.0s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787293D+00 + Vector 1 Occ=1.000000D+00 E=-1.787294D+00 MO Center= -1.7D+00, 6.9D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587301 7 Li s 119 0.435160 7 Li s + 123 0.095022 7 Li s 144 -0.039836 7 Li dyy + 141 -0.038605 7 Li dxx 146 -0.038518 7 Li dzz + 73 0.030083 5 Li s 127 0.025686 7 Li s + 131 -0.025801 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787148D+00 + Vector 2 Occ=1.000000D+00 E=-1.787149D+00 MO Center= 1.7D+00, 7.1D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587300 5 Li s 61 0.435147 5 Li s + 60 0.587300 5 Li s 61 0.435148 5 Li s + 65 0.095050 5 Li s 86 -0.039908 5 Li dyy + 88 -0.038692 5 Li dzz 83 -0.038456 5 Li dxx + 131 0.030249 7 Li s 73 -0.025988 5 Li s + 69 0.025694 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765087D+00 + Vector 3 Occ=1.000000D+00 E=-1.765083D+00 MO Center= 1.1D+00, -1.4D+00, 1.0D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.580582 6 Li s 90 0.425832 6 Li s + 89 0.580540 6 Li s 90 0.425802 6 Li s + 94 0.117325 6 Li s 1 0.093603 1 Li s + 2 0.069090 1 Li s 112 -0.047087 6 Li dxx + 117 -0.047024 6 Li dzz 115 -0.046594 6 Li dyy + 98 0.026529 6 Li s 102 -0.025950 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764779D+00 + Vector 4 Occ=1.000000D+00 E=-1.764777D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.580634 1 Li s 2 0.425683 1 Li s + 1 0.580592 1 Li s 2 0.425653 1 Li s + 6 0.116545 1 Li s 89 -0.093779 6 Li s + 90 -0.068356 6 Li s 24 -0.047894 1 Li dxx + 29 -0.047827 1 Li dzz 27 -0.046421 1 Li dyy + 10 0.028316 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.163758D-01 + Vector 5 Occ=1.000000D+00 E=-4.163845D-01 MO Center= 6.6D-02, 2.0D+00, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237893 3 H s 148 0.237054 8 H s - 149 0.183127 8 H s 42 0.181101 3 H s - 40 0.173415 3 H s 147 0.173377 8 H s + 41 0.237889 3 H s 148 0.237050 8 H s + 149 0.183121 8 H s 42 0.181097 3 H s + 40 0.173419 3 H s 147 0.173382 8 H s + 14 -0.055903 1 Li s 73 0.051479 5 Li s + 131 0.051252 7 Li s 65 0.050255 5 Li s - Vector 6 Occ=1.000000D+00 E=-2.891839D-01 + Vector 6 Occ=1.000000D+00 E=-2.891735D-01 MO Center= -1.8D-02, -8.9D-01, -2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.221364 1 Li s 32 0.217317 2 H s - 52 0.216684 4 H s 94 0.215254 6 Li s - 31 0.168071 2 H s 51 0.167629 4 H s + 6 0.221349 1 Li s 32 0.217317 2 H s + 52 0.216687 4 H s 94 0.215248 6 Li s + 31 0.168072 2 H s 51 0.167632 4 H s + 65 0.129884 5 Li s 123 0.129807 7 Li s + 30 0.111267 2 H s 50 0.111022 4 H s - Vector 7 Occ=1.000000D+00 E=-2.580765D-01 + Vector 7 Occ=1.000000D+00 E=-2.580639D-01 MO Center= -1.4D-02, -9.3D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254059 2 H s 52 -0.254347 4 H s - 31 0.189887 2 H s 51 -0.190218 4 H s + 32 0.254069 2 H s 52 -0.254355 4 H s + 31 0.189887 2 H s 51 -0.190216 4 H s 65 -0.164137 5 Li s 123 0.163706 7 Li s + 30 0.123070 2 H s 50 -0.123319 4 H s + 97 0.069086 6 Li pz 9 0.068487 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.663681D-01 + Vector 8 Occ=1.000000D+00 E=-1.663631D-01 MO Center= -6.0D-02, 3.2D-01, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.573719 1 Li s 102 -0.564751 6 Li s - 98 -0.488583 6 Li s 10 0.483322 1 Li s - 150 -0.363508 8 H s 43 0.348456 3 H s - 6 0.207135 1 Li s 94 -0.202347 6 Li s - 149 -0.201747 8 H s 42 0.196883 3 H s + 14 0.573832 1 Li s 102 -0.564944 6 Li s + 98 -0.488504 6 Li s 10 0.483259 1 Li s + 150 -0.363600 8 H s 43 0.348563 3 H s + 6 0.207127 1 Li s 94 -0.202349 6 Li s + 149 -0.201742 8 H s 42 0.196885 3 H s - Vector 9 Occ=0.000000D+00 E=-1.467962D-01 + Vector 9 Occ=0.000000D+00 E=-1.467939D-01 MO Center= 2.8D-02, 1.0D+00, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.390899 1 Li s 98 0.314613 6 Li s - 127 0.204905 7 Li s 123 0.197433 7 Li s - 69 0.193967 5 Li s 65 0.190262 5 Li s - 14 0.176570 1 Li s + 10 0.390988 1 Li s 98 0.314728 6 Li s + 127 0.204515 7 Li s 123 0.197471 7 Li s + 69 0.193585 5 Li s 65 0.190298 5 Li s + 14 0.175034 1 Li s 53 -0.148018 4 H s + 12 0.147129 1 Li py 33 -0.147329 2 H s - Vector 10 Occ=0.000000D+00 E=-1.441561D-01 + Vector 10 Occ=0.000000D+00 E=-1.441552D-01 MO Center= 5.1D-02, 1.6D+00, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.355712 5 Li s 127 -0.348450 7 Li s - 131 -0.296211 7 Li s 73 0.293356 5 Li s - 65 0.225038 5 Li s 123 -0.220347 7 Li s - 71 0.181471 5 Li py 129 -0.176763 7 Li py + 69 0.355509 5 Li s 127 -0.348256 7 Li s + 131 -0.299082 7 Li s 73 0.296289 5 Li s + 65 0.225075 5 Li s 123 -0.220380 7 Li s + 71 0.181530 5 Li py 129 -0.176819 7 Li py + 52 -0.129611 4 H s 32 0.127538 2 H s - Vector 11 Occ=0.000000D+00 E=-1.242795D-01 + Vector 11 Occ=0.000000D+00 E=-1.242779D-01 MO Center= -4.8D-02, -6.3D-01, -5.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.955675 6 Li s 14 0.862305 1 Li s - 73 -0.851088 5 Li s 131 -0.847304 7 Li s - 98 0.532156 6 Li s 33 -0.490589 2 H s - 53 -0.488989 4 H s 10 0.402659 1 Li s - 130 -0.198901 7 Li pz 70 -0.196914 5 Li px + 102 0.957568 6 Li s 14 0.863470 1 Li s + 73 -0.852553 5 Li s 131 -0.848638 7 Li s + 98 0.531874 6 Li s 33 -0.490621 2 H s + 53 -0.489032 4 H s 10 0.402570 1 Li s + 130 -0.198966 7 Li pz 70 -0.196978 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.164733D-01 + Vector 12 Occ=0.000000D+00 E=-1.164663D-01 MO Center= -9.2D-02, -2.1D+00, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.508214 1 Li s 100 -0.285896 6 Li py - 12 -0.279103 1 Li py 102 0.280401 6 Li s - 69 -0.242967 5 Li s 127 -0.242984 7 Li s - 131 -0.229719 7 Li s 73 -0.226672 5 Li s - 150 0.217598 8 H s 43 0.210414 3 H s + 14 0.511175 1 Li s 100 -0.286006 6 Li py + 102 0.283341 6 Li s 12 -0.279215 1 Li py + 69 -0.243039 5 Li s 127 -0.243048 7 Li s + 131 -0.232693 7 Li s 73 -0.229718 5 Li s + 150 0.217689 8 H s 43 0.210539 3 H s - Vector 13 Occ=0.000000D+00 E=-1.161403D-01 + Vector 13 Occ=0.000000D+00 E=-1.161348D-01 MO Center= -2.7D-02, 7.7D-02, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.230152 7 Li pz 70 0.221446 5 Li px - 72 0.201101 5 Li pz 128 -0.194589 7 Li px - 126 -0.192716 7 Li pz 66 0.189163 5 Li px - 68 0.184304 5 Li pz 124 -0.181748 7 Li px + 130 -0.230296 7 Li pz 70 0.221475 5 Li px + 72 0.201256 5 Li pz 128 -0.194642 7 Li px + 126 -0.192719 7 Li pz 66 0.189106 5 Li px + 68 0.184318 5 Li pz 124 -0.181707 7 Li px + 95 0.136337 6 Li px 97 -0.136773 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.103449D-01 + Vector 14 Occ=0.000000D+00 E=-1.103426D-01 MO Center= 7.1D-02, -7.1D-01, 6.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.001973 6 Li s 150 -0.989578 8 H s - 43 0.976719 3 H s 14 -0.910504 1 Li s - 149 -0.344483 8 H s 42 0.339438 3 H s - 6 -0.269726 1 Li s 94 0.267685 6 Li s - 100 -0.230376 6 Li py 11 0.196337 1 Li px + 102 1.004217 6 Li s 150 -0.989631 8 H s + 43 0.976760 3 H s 14 -0.911702 1 Li s + 149 -0.344434 8 H s 42 0.339411 3 H s + 6 -0.269706 1 Li s 94 0.267679 6 Li s + 100 -0.230421 6 Li py 11 0.196362 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.137652D-02 - MO Center= -1.2D-01, -6.8D-01, 3.7D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.136469D-02 + MO Center= -1.2D-01, -6.8D-01, 3.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.401457 5 Li s 131 -1.304339 7 Li s - 69 -0.695283 5 Li s 127 0.682849 7 Li s - 128 0.439889 7 Li px 72 -0.436395 5 Li pz - 130 -0.426221 7 Li pz 70 0.411875 5 Li px - 129 0.367718 7 Li py 75 -0.362785 5 Li py + 73 1.423187 5 Li s 131 -1.327854 7 Li s + 69 -0.696306 5 Li s 127 0.684107 7 Li s + 128 0.440154 7 Li px 72 -0.436772 5 Li pz + 130 -0.426499 7 Li pz 70 0.412245 5 Li px + 129 0.368374 7 Li py 75 -0.363429 5 Li py - Vector 16 Occ=0.000000D+00 E=-9.051417D-02 - MO Center= 1.4D-01, 2.5D+00, -1.1D-03, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.048906D-02 + MO Center= 1.4D-01, 2.5D+00, -8.7D-06, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.194565 7 Li s 14 2.146030 1 Li s - 73 -2.131585 5 Li s 102 1.818843 6 Li s - 53 -0.731380 4 H s 33 -0.720803 2 H s - 71 -0.570467 5 Li py 129 -0.558231 7 Li py - 16 0.443887 1 Li py 134 0.442099 7 Li pz + 131 -2.191479 7 Li s 14 2.141203 1 Li s + 73 -2.128369 5 Li s 102 1.817431 6 Li s + 53 -0.734047 4 H s 33 -0.723652 2 H s + 71 -0.572720 5 Li py 129 -0.560707 7 Li py + 16 0.441727 1 Li py 134 0.440718 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.828501D-02 + Vector 17 Occ=0.000000D+00 E=-7.826609D-02 MO Center= 3.3D-01, 1.0D+00, 3.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.241320 1 Li s 102 -6.016143 6 Li s - 98 1.899944 6 Li s 10 -1.656922 1 Li s - 15 0.852748 1 Li px 17 0.842360 1 Li pz - 103 0.790883 6 Li px 105 0.775829 6 Li pz - 104 -0.702022 6 Li py 16 0.630917 1 Li py + 14 6.324995 1 Li s 102 -6.106757 6 Li s + 98 1.900430 6 Li s 10 -1.656701 1 Li s + 15 0.861541 1 Li px 17 0.850977 1 Li pz + 103 0.800053 6 Li px 105 0.784795 6 Li pz + 104 -0.714240 6 Li py 16 0.641505 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.602758D-02 - MO Center= -3.4D-01, 3.9D-01, -3.3D-01, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.600072D-02 + MO Center= -3.5D-01, 3.9D-01, -3.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.412919 5 Li s 131 3.426730 7 Li s - 14 -2.849003 1 Li s 102 -2.569051 6 Li s - 10 -1.247701 1 Li s 98 -0.981700 6 Li s - 53 0.803381 4 H s 33 0.795361 2 H s - 69 -0.724833 5 Li s 127 -0.715264 7 Li s + 73 3.420326 5 Li s 131 3.433243 7 Li s + 14 -2.846768 1 Li s 102 -2.584051 6 Li s + 10 -1.249485 1 Li s 98 -0.981717 6 Li s + 53 0.806746 4 H s 33 0.798733 2 H s + 69 -0.730616 5 Li s 127 -0.721061 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.201934D-02 - MO Center= 1.3D-01, -9.5D-01, 1.2D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.198088D-02 + MO Center= 1.3D-01, -9.6D-01, 1.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.962776 2 H s 53 -0.960015 4 H s - 127 -0.794847 7 Li s 69 0.784682 5 Li s - 73 0.756405 5 Li s 130 0.748568 7 Li pz - 131 -0.748158 7 Li s 70 -0.735173 5 Li px - 72 0.720062 5 Li pz 128 -0.714766 7 Li px + 33 0.967273 2 H s 53 -0.964504 4 H s + 127 -0.795285 7 Li s 69 0.785132 5 Li s + 130 0.750535 7 Li pz 70 -0.737135 5 Li px + 72 0.721896 5 Li pz 73 0.723881 5 Li s + 128 -0.716570 7 Li px 131 -0.715763 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.862770D-02 - MO Center= -1.6D-01, -3.5D+00, -1.5D-01, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.859131D-02 + MO Center= -1.6D-01, -3.5D+00, -1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.397961 1 Li s 102 1.385261 6 Li s - 33 -1.214556 2 H s 53 -1.216533 4 H s - 69 0.779159 5 Li s 127 0.768977 7 Li s - 10 -0.676635 1 Li s 73 -0.645235 5 Li s - 131 -0.606031 7 Li s 98 -0.507895 6 Li s + 14 1.475934 1 Li s 102 1.452739 6 Li s + 33 -1.218200 2 H s 53 -1.220148 4 H s + 69 0.777443 5 Li s 127 0.767342 7 Li s + 73 -0.716875 5 Li s 10 -0.680570 1 Li s + 131 -0.677659 7 Li s 98 -0.511844 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.629996D-02 + Vector 21 Occ=0.000000D+00 E=-6.626688D-02 MO Center= -6.2D-02, -1.7D+00, -6.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.410067 6 Li s 14 5.378338 1 Li s - 150 -2.431073 8 H s 43 2.405150 3 H s - 103 0.633525 6 Li px 105 0.624030 6 Li pz - 15 0.520951 1 Li px 17 0.512410 1 Li pz - 12 -0.486438 1 Li py 100 0.468337 6 Li py + 14 5.383700 1 Li s 102 -5.409734 6 Li s + 150 -2.436670 8 H s 43 2.411544 3 H s + 103 0.638537 6 Li px 105 0.628597 6 Li pz + 15 0.524315 1 Li px 17 0.515519 1 Li pz + 12 -0.487464 1 Li py 100 0.469921 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.590062D-02 - MO Center= -3.1D-01, 3.2D+00, -2.7D-01, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.580755D-02 + MO Center= -3.0D-01, 3.2D+00, -2.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.447378 5 Li s 131 -3.405898 7 Li s - 127 1.569869 7 Li s 69 -1.556636 5 Li s - 33 -0.920136 2 H s 53 0.908059 4 H s - 129 -0.825930 7 Li py 71 0.819411 5 Li py - 74 -0.817961 5 Li px 134 0.816278 7 Li pz + 73 3.629331 5 Li s 131 -3.586419 7 Li s + 127 1.593388 7 Li s 69 -1.579869 5 Li s + 33 -0.940562 2 H s 53 0.928418 4 H s + 74 -0.845879 5 Li px 134 0.844297 7 Li pz + 129 -0.836133 7 Li py 71 0.829559 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.242241D-02 - MO Center= 2.2D-01, 8.9D-01, 2.7D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.232613D-02 + MO Center= 2.1D-01, 8.6D-01, 2.7D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.970564 7 Li px 76 0.958921 5 Li pz - 134 -0.851946 7 Li pz 74 0.813252 5 Li px - 73 0.445898 5 Li s 101 0.299610 6 Li pz - 11 0.294466 1 Li px 13 -0.291370 1 Li pz - 99 -0.290456 6 Li px 131 -0.278207 7 Li s + 132 -0.957950 7 Li px 76 0.945044 5 Li pz + 134 -0.842295 7 Li pz 74 0.795685 5 Li px + 73 0.456232 5 Li s 101 0.299131 6 Li pz + 11 0.294579 1 Li px 13 -0.289677 1 Li pz + 99 -0.289798 6 Li px 131 -0.266367 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.195617D-02 - MO Center= -1.3D+00, -5.3D-01, -1.3D+00, r^2= 4.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.190801D-02 + MO Center= -1.4D+00, -5.5D-01, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.382595 1 Li s 73 -6.624586 5 Li s - 131 -6.640334 7 Li s 102 5.851287 6 Li s - 16 2.455003 1 Li py 74 1.546361 5 Li px - 134 1.534557 7 Li pz 75 1.020181 5 Li py - 133 1.007262 7 Li py 150 -0.758525 8 H s + 14 7.034819 1 Li s 73 -6.308827 5 Li s + 131 -6.327181 7 Li s 102 5.572005 6 Li s + 16 2.470807 1 Li py 74 1.524750 5 Li px + 134 1.507767 7 Li pz 75 0.967184 5 Li py + 133 0.954997 7 Li py 150 -0.795785 8 H s - Vector 25 Occ=0.000000D+00 E=-6.165232D-02 - MO Center= 1.4D+00, -3.7D-01, 1.4D+00, r^2= 4.4D+01 + Vector 25 Occ=0.000000D+00 E=-6.160353D-02 + MO Center= 1.5D+00, -3.8D-01, 1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.058865 6 Li s 73 -5.353960 5 Li s - 131 -5.377949 7 Li s 14 4.601342 1 Li s - 104 2.663962 6 Li py 76 -1.576646 5 Li pz - 132 -1.577395 7 Li px 43 -1.051632 3 H s - 16 -0.918875 1 Li py 150 0.890839 8 H s + 102 6.212146 6 Li s 73 -5.566876 5 Li s + 131 -5.592782 7 Li s 14 4.872517 1 Li s + 104 2.621626 6 Li py 76 -1.570479 5 Li pz + 132 -1.570765 7 Li px 43 -1.036955 3 H s + 75 0.900234 5 Li py 133 0.893389 7 Li py - Vector 26 Occ=0.000000D+00 E=-5.983610D-02 + Vector 26 Occ=0.000000D+00 E=-5.978748D-02 MO Center= -2.0D-01, -1.9D+00, -2.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.377248 1 Li pz 15 2.328461 1 Li px - 105 2.225011 6 Li pz 103 -2.199276 6 Li px - 76 1.216785 5 Li pz 132 -1.219224 7 Li px - 74 1.208175 5 Li px 134 -1.182966 7 Li pz - 13 -0.749539 1 Li pz 11 0.734842 1 Li px + 17 -2.366376 1 Li pz 15 2.317450 1 Li px + 105 2.209945 6 Li pz 103 -2.184845 6 Li px + 74 1.207493 5 Li px 76 1.207095 5 Li pz + 132 -1.209710 7 Li px 134 -1.182507 7 Li pz + 13 -0.754626 1 Li pz 11 0.739778 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.862484D-02 - MO Center= 5.4D-02, 1.2D+00, 1.4D-02, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.838263D-02 + MO Center= 4.6D-02, 1.2D+00, 7.3D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.010978 1 Li s 102 2.989185 6 Li s - 131 -2.962974 7 Li s 73 -2.930776 5 Li s - 10 2.362519 1 Li s 98 2.207957 6 Li s - 69 -1.532362 5 Li s 127 -1.522906 7 Li s - 134 0.928953 7 Li pz 76 -0.915505 5 Li pz + 14 2.939134 1 Li s 102 2.860590 6 Li s + 131 -2.865596 7 Li s 73 -2.826175 5 Li s + 10 2.410384 1 Li s 98 2.250872 6 Li s + 69 -1.589063 5 Li s 127 -1.578544 7 Li s + 134 0.903050 7 Li pz 76 -0.894028 5 Li pz - Vector 28 Occ=0.000000D+00 E=-5.080154D-02 - MO Center= -6.2D-02, -1.9D+00, -6.8D-02, r^2= 5.6D+01 + Vector 28 Occ=0.000000D+00 E=-5.062068D-02 + MO Center= -6.4D-02, -1.9D+00, -6.9D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.718963 6 Li s 73 -11.781676 5 Li s - 131 -11.733363 7 Li s 14 11.580590 1 Li s - 16 3.300866 1 Li py 104 3.208971 6 Li py - 33 -1.938979 2 H s 53 -1.935921 4 H s - 134 1.435414 7 Li pz 74 1.419322 5 Li px + 102 12.567208 6 Li s 73 -11.687448 5 Li s + 131 -11.636448 7 Li s 14 11.533059 1 Li s + 16 3.276985 1 Li py 104 3.180700 6 Li py + 33 -1.953774 2 H s 53 -1.950415 4 H s + 98 1.429246 6 Li s 134 1.423159 7 Li pz - Vector 29 Occ=0.000000D+00 E=-4.773946D-02 - MO Center= -1.6D-01, -9.3D-01, -1.5D-01, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.762222D-02 + MO Center= -1.5D-01, -9.3D-01, -1.5D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.075099 1 Li s 102 -9.078524 6 Li s - 15 2.682104 1 Li px 17 2.592533 1 Li pz - 103 2.517846 6 Li px 105 2.429075 6 Li pz - 150 -2.147009 8 H s 43 2.007057 3 H s - 10 0.954531 1 Li s 98 -0.818506 6 Li s + 14 9.899283 1 Li s 102 -8.924008 6 Li s + 15 2.651037 1 Li px 17 2.562541 1 Li pz + 103 2.488857 6 Li px 105 2.401432 6 Li pz + 150 -2.142697 8 H s 43 2.003442 3 H s + 10 0.942042 1 Li s 98 -0.819233 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.694125D-02 - MO Center= 8.3D-02, -1.4D+00, 8.0D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.682054D-02 + MO Center= 8.3D-02, -1.4D+00, 7.9D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.018917 5 Li s 131 -14.893612 7 Li s - 69 3.420019 5 Li s 127 -3.410768 7 Li s - 105 2.621719 6 Li pz 103 -2.535226 6 Li px - 75 -2.415816 5 Li py 17 2.387055 1 Li pz - 133 2.379141 7 Li py 15 -2.321181 1 Li px + 73 15.326176 5 Li s 131 -15.203901 7 Li s + 69 3.423477 5 Li s 127 -3.413619 7 Li s + 105 2.634644 6 Li pz 103 -2.549830 6 Li px + 75 -2.430507 5 Li py 17 2.406880 1 Li pz + 133 2.393536 7 Li py 15 -2.341946 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.384125D-02 - MO Center= -5.2D-02, -1.3D+00, -7.6D-03, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.348206D-02 + MO Center= -5.2D-02, -1.4D+00, -8.7D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.846499 5 Li s 131 -8.665019 7 Li s - 76 2.147743 5 Li pz 74 -2.133448 5 Li px - 134 2.140839 7 Li pz 132 -2.090160 7 Li px - 33 0.864673 2 H s 53 -0.855513 4 H s - 15 -0.704461 1 Li px 17 0.706092 1 Li pz + 73 8.027852 5 Li s 131 -7.858414 7 Li s + 76 2.000064 5 Li pz 74 -1.983536 5 Li px + 134 1.990486 7 Li pz 132 -1.945381 7 Li px + 33 0.866394 2 H s 53 -0.857246 4 H s + 15 -0.624957 1 Li px 17 0.627683 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.218788D-02 - MO Center= 8.0D-02, 1.3D+00, 3.2D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.181576D-02 + MO Center= 8.0D-02, 1.3D+00, 3.3D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.047552 6 Li s 131 -15.649875 7 Li s - 14 15.485656 1 Li s 73 -15.531945 5 Li s - 75 3.529518 5 Li py 133 3.513064 7 Li py - 104 2.483458 6 Li py 16 2.296884 1 Li py - 134 1.981656 7 Li pz 74 1.901543 5 Li px + 102 15.773387 6 Li s 14 15.383186 1 Li s + 131 -15.456670 7 Li s 73 -15.351550 5 Li s + 75 3.495281 5 Li py 133 3.477731 7 Li py + 104 2.445922 6 Li py 16 2.272200 1 Li py + 134 1.951832 7 Li pz 74 1.874900 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.339647D-02 - MO Center= 1.4D-01, 3.0D-01, 1.5D-01, r^2= 9.8D+01 + Vector 33 Occ=0.000000D+00 E=-3.301629D-02 + MO Center= 1.3D-01, 3.2D-01, 1.4D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.142181 1 Li s 102 -42.004257 6 Li s - 15 5.328430 1 Li px 103 5.321658 6 Li px - 17 5.280250 1 Li pz 104 -5.262061 6 Li py - 105 5.194588 6 Li pz 16 4.888739 1 Li py - 74 3.027376 5 Li px 134 2.983192 7 Li pz + 14 41.529993 1 Li s 102 -41.340806 6 Li s + 15 5.254942 1 Li px 103 5.242943 6 Li px + 17 5.211348 1 Li pz 104 -5.172536 6 Li py + 105 5.114429 6 Li pz 16 4.814974 1 Li py + 74 2.991092 5 Li px 134 2.952116 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.950641D-02 - MO Center= -8.0D-02, -1.6D+00, -9.9D-02, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-2.938588D-02 + MO Center= -8.9D-02, -1.6D+00, -1.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.700899 1 Li s 102 -22.729025 6 Li s - 15 5.197731 1 Li px 105 5.175909 6 Li pz - 103 5.141568 6 Li px 17 5.076849 1 Li pz - 16 -2.508696 1 Li py 104 2.189111 6 Li py - 12 1.303974 1 Li py 98 1.236050 6 Li s + 14 22.158262 1 Li s 102 -22.052893 6 Li s + 15 5.135792 1 Li px 103 5.063011 6 Li px + 105 5.080887 6 Li pz 17 5.000035 1 Li pz + 16 -2.556758 1 Li py 104 2.269472 6 Li py + 12 1.296879 1 Li py 98 1.243058 6 Li s - Vector 35 Occ=0.000000D+00 E=-2.893002D-02 - MO Center= 7.7D-01, 1.5D-01, 7.5D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.867037D-02 + MO Center= 3.5D-01, -6.6D-02, 3.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.956710 5 Li s 131 -10.915422 7 Li s - 74 -4.792078 5 Li px 134 4.764560 7 Li pz - 17 4.089423 1 Li pz 15 -4.000680 1 Li px - 105 -2.667589 6 Li pz 103 2.651678 6 Li px - 101 1.397109 6 Li pz 99 -1.386410 6 Li px + 17 -3.823707 1 Li pz 15 3.718643 1 Li px + 103 -3.713076 6 Li px 105 3.723589 6 Li pz + 74 3.537134 5 Li px 134 -3.461433 7 Li pz + 73 -3.101917 5 Li s 131 3.053610 7 Li s + 132 -1.887265 7 Li px 76 1.857247 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.863427D-02 - MO Center= -7.9D-01, 1.3D+00, -7.2D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.784174D-02 + MO Center= -4.3D-01, 4.2D-01, -3.7D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.644245 5 Li s 131 -22.745901 7 Li s - 76 5.839609 5 Li pz 132 -5.799410 7 Li px - 103 -3.680500 6 Li px 105 3.652277 6 Li pz - 134 3.356613 7 Li pz 74 -3.198656 5 Li px - 75 -3.120151 5 Li py 133 3.093459 7 Li py + 131 -18.418277 7 Li s 73 18.251132 5 Li s + 76 4.906730 5 Li pz 132 -4.873357 7 Li px + 134 3.843477 7 Li pz 74 -3.715616 5 Li px + 75 -1.686981 5 Li py 133 1.671038 7 Li py + 103 -1.589546 6 Li px 105 1.567923 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.727660D-02 - MO Center= -5.7D-02, 6.0D-01, -4.6D-02, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.678141D-02 + MO Center= -2.3D-03, 1.8D+00, 2.9D-02, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.567004 5 Li s 131 -18.407551 7 Li s - 75 -4.934189 5 Li py 133 4.894166 7 Li py - 17 4.156326 1 Li pz 15 -4.124297 1 Li px - 105 3.275726 6 Li pz 103 -3.216652 6 Li px - 69 -2.746347 5 Li s 127 2.754709 7 Li s + 73 25.146124 5 Li s 131 -25.068800 7 Li s + 75 -5.688548 5 Li py 133 5.647146 7 Li py + 17 4.409542 1 Li pz 15 -4.362806 1 Li px + 105 3.864938 6 Li pz 103 -3.805750 6 Li px + 134 3.445903 7 Li pz 74 -3.367287 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.493994D-02 - MO Center= -2.2D-02, -8.2D-01, -4.0D-02, r^2= 7.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.467412D-02 + MO Center= -8.5D-03, -9.2D-01, -2.6D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.502038 6 Li s 73 -23.159149 5 Li s - 131 -23.086588 7 Li s 14 22.396928 1 Li s - 104 4.841775 6 Li py 16 4.608819 1 Li py - 103 -3.391836 6 Li px 105 -3.313922 6 Li pz - 76 -3.207966 5 Li pz 134 3.215277 7 Li pz + 102 24.104610 6 Li s 73 -23.058050 5 Li s + 131 -22.917381 7 Li s 14 22.525247 1 Li s + 104 4.781148 6 Li py 16 4.618749 1 Li py + 103 -3.374686 6 Li px 105 -3.302412 6 Li pz + 15 3.143583 1 Li px 17 3.125036 1 Li pz - Vector 39 Occ=0.000000D+00 E=-2.300803D-02 - MO Center= -1.8D-01, 1.7D+00, -2.1D-01, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.231625D-02 + MO Center= -2.0D-01, 1.8D+00, -2.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.449763 6 Li s 14 -5.603540 1 Li s - 69 4.664509 5 Li s 127 4.637838 7 Li s - 10 -3.898113 1 Li s 73 -2.452266 5 Li s - 131 -2.340244 7 Li s 130 -2.056293 7 Li pz - 70 -2.026627 5 Li px 72 1.736357 5 Li pz + 102 13.889164 6 Li s 14 -5.696456 1 Li s + 69 4.484648 5 Li s 127 4.457633 7 Li s + 10 -4.229340 1 Li s 73 -4.141595 5 Li s + 131 -3.951996 7 Li s 130 -2.057158 7 Li pz + 70 -2.028932 5 Li px 76 -1.990556 5 Li pz - Vector 40 Occ=0.000000D+00 E=-2.002939D-02 - MO Center= -8.1D-02, -1.7D+00, -8.8D-02, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.989648D-02 + MO Center= -7.6D-02, -1.7D+00, -8.4D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.507104 1 Li s 102 -47.392608 6 Li s - 98 -10.495382 6 Li s 15 7.102518 1 Li px - 17 7.013026 1 Li pz 103 6.752405 6 Li px - 105 6.628570 6 Li pz 10 4.331241 1 Li s - 16 3.906208 1 Li py 99 3.666400 6 Li px + 14 48.489263 1 Li s 102 -47.584131 6 Li s + 98 -10.535160 6 Li s 15 7.227383 1 Li px + 17 7.133331 1 Li pz 103 6.801636 6 Li px + 105 6.674972 6 Li pz 10 4.323751 1 Li s + 16 4.018632 1 Li py 99 3.675185 6 Li px - Vector 41 Occ=0.000000D+00 E=-1.942382D-02 - MO Center= 1.0D-01, -2.4D+00, 8.7D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.928172D-02 + MO Center= 1.3D-01, -2.4D+00, 1.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.476042 1 Li s 102 -29.552018 6 Li s - 10 9.089937 1 Li s 103 4.662558 6 Li px - 15 4.586689 1 Li px 105 4.566208 6 Li pz - 17 4.523946 1 Li pz 11 3.167936 1 Li px - 13 3.124596 1 Li pz 104 -2.963677 6 Li py + 14 33.931727 1 Li s 102 -29.511806 6 Li s + 10 8.979601 1 Li s 103 4.669931 6 Li px + 105 4.571532 6 Li pz 15 4.497195 1 Li px + 17 4.433187 1 Li pz 11 3.133830 1 Li px + 13 3.090493 1 Li pz 104 -3.008800 6 Li py - Vector 42 Occ=0.000000D+00 E=-1.285564D-03 - MO Center= 9.2D-02, 9.4D-01, 1.0D-01, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E=-1.219939D-03 + MO Center= 9.3D-02, 9.3D-01, 1.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.535861 7 Li s 73 6.500100 5 Li s - 102 -5.819562 6 Li s 14 -5.773153 1 Li s - 98 -3.305931 6 Li s 43 -2.729148 3 H s - 10 -2.571205 1 Li s 150 -2.423491 8 H s - 33 1.600483 2 H s 53 1.594347 4 H s + 131 6.525778 7 Li s 73 6.491380 5 Li s + 14 -5.801755 1 Li s 102 -5.771042 6 Li s + 98 -3.306542 6 Li s 43 -2.728532 3 H s + 10 -2.592002 1 Li s 150 -2.422894 8 H s + 33 1.604219 2 H s 53 1.598808 4 H s - Vector 43 Occ=0.000000D+00 E= 3.642077D-03 + Vector 43 Occ=0.000000D+00 E= 3.711499D-03 MO Center= 2.5D-01, -4.4D-01, 2.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.398331 5 Li s 131 -5.225236 7 Li s - 15 -1.472100 1 Li px 17 1.471691 1 Li pz - 33 -1.222669 2 H s 53 1.225539 4 H s - 70 -1.126042 5 Li px 130 1.119458 7 Li pz - 101 0.982709 6 Li pz 99 -0.972613 6 Li px + 73 5.290424 5 Li s 131 -5.128754 7 Li s + 15 -1.456464 1 Li px 17 1.457419 1 Li pz + 33 -1.207835 2 H s 53 1.209685 4 H s + 70 -1.118889 5 Li px 130 1.112827 7 Li pz + 101 0.980395 6 Li pz 99 -0.969708 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.896445D-03 - MO Center= -3.2D-01, -4.9D-01, -2.8D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 4.969477D-03 + MO Center= -3.2D-01, -4.9D-01, -2.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.134503 5 Li s 131 -13.953674 7 Li s - 53 3.907177 4 H s 33 -3.812007 2 H s - 105 2.228578 6 Li pz 75 -2.162390 5 Li py - 103 -2.084144 6 Li px 74 -1.966983 5 Li px - 133 1.868326 7 Li py 134 1.840519 7 Li pz + 73 14.911876 5 Li s 131 -14.014828 7 Li s + 53 3.905512 4 H s 33 -3.836692 2 H s + 105 2.203093 6 Li pz 75 -2.112078 5 Li py + 103 -2.087850 6 Li px 74 -1.930492 5 Li px + 133 1.886912 7 Li py 134 1.843296 7 Li pz - Vector 45 Occ=0.000000D+00 E= 5.202824D-03 - MO Center= -3.8D-02, 6.2D-01, -7.9D-02, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 5.390495D-03 + MO Center= -4.1D-02, 6.6D-01, -7.5D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.810421 1 Li s 131 -10.725635 7 Li s - 73 -9.081187 5 Li s 102 8.917559 6 Li s - 133 2.503401 7 Li py 75 2.296262 5 Li py - 43 2.022856 3 H s 150 1.910499 8 H s - 71 -1.754071 5 Li py 129 -1.700622 7 Li py + 14 10.930725 1 Li s 131 -10.637154 7 Li s + 73 -9.436612 5 Li s 102 9.064282 6 Li s + 133 2.503934 7 Li py 75 2.359256 5 Li py + 43 2.022180 3 H s 150 1.911556 8 H s + 71 -1.748173 5 Li py 129 -1.709643 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.100483D-02 - MO Center= -2.0D-02, -1.2D+00, -1.4D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.107799D-02 + MO Center= -1.6D-02, -1.2D+00, -1.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.831397 1 Li s 98 -7.464472 6 Li s - 11 3.025900 1 Li px 13 3.006234 1 Li pz - 99 2.953680 6 Li px 101 2.916910 6 Li pz - 100 -1.654557 6 Li py 12 1.477923 1 Li py - 15 -1.003817 1 Li px 103 -0.948298 6 Li px + 10 7.830461 1 Li s 98 -7.470597 6 Li s + 11 3.025873 1 Li px 13 3.000714 1 Li pz + 99 2.956350 6 Li px 101 2.915063 6 Li pz + 100 -1.658787 6 Li py 12 1.478618 1 Li py + 15 -1.007668 1 Li px 103 -0.952880 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.131891D-02 - MO Center= -1.7D-02, 8.5D-01, -5.3D-03, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.147704D-02 + MO Center= -1.9D-02, 8.4D-01, -4.1D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.028147 5 Li s 131 -2.999839 7 Li s - 69 2.809496 5 Li s 127 -2.789281 7 Li s - 75 -1.887228 5 Li py 133 1.891945 7 Li py - 72 1.696136 5 Li pz 128 -1.652496 7 Li px - 130 1.644288 7 Li pz 70 -1.614284 5 Li px + 73 3.040703 5 Li s 131 -3.016613 7 Li s + 69 2.802435 5 Li s 127 -2.781787 7 Li s + 75 -1.900896 5 Li py 133 1.906789 7 Li py + 72 1.698259 5 Li pz 128 -1.657402 7 Li px + 130 1.647096 7 Li pz 70 -1.618136 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.787194D-02 - MO Center= -3.4D-02, -2.7D-01, -2.3D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.789957D-02 + MO Center= -3.4D-02, -2.7D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.840760 1 Li s 73 -11.422816 5 Li s - 131 -11.285786 7 Li s 102 11.223423 6 Li s - 69 -7.619644 5 Li s 127 -7.637120 7 Li s - 53 3.529717 4 H s 33 3.500948 2 H s - 16 2.916186 1 Li py 104 2.530688 6 Li py + 14 13.884951 1 Li s 73 -11.466932 5 Li s + 131 -11.330900 7 Li s 102 11.267936 6 Li s + 69 -7.630502 5 Li s 127 -7.648349 7 Li s + 53 3.527270 4 H s 33 3.498397 2 H s + 16 2.926641 1 Li py 104 2.540281 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.824197D-02 - MO Center= 3.5D-02, -6.7D-01, 1.3D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.830479D-02 + MO Center= 2.7D-02, -6.8D-01, 1.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.108323 7 Li s 73 16.586697 5 Li s - 127 4.050580 7 Li s 69 -3.915970 5 Li s - 33 3.746933 2 H s 53 -3.462292 4 H s - 133 2.488728 7 Li py 75 -2.428207 5 Li py - 103 -2.428792 6 Li px 105 2.419162 6 Li pz + 131 -17.225098 7 Li s 73 16.635611 5 Li s + 127 4.059277 7 Li s 69 -3.897996 5 Li s + 33 3.762339 2 H s 53 -3.442844 4 H s + 133 2.505585 7 Li py 75 -2.433709 5 Li py + 103 -2.441790 6 Li px 105 2.425661 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.879360D-02 - MO Center= 1.3D-01, -9.6D-01, 1.5D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.882359D-02 + MO Center= 1.4D-01, -9.7D-01, 5.4D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.812926 6 Li s 73 -10.500417 5 Li s - 131 -9.714100 7 Li s 14 9.566058 1 Li s - 98 -7.178382 6 Li s 10 -6.391990 1 Li s - 53 5.580614 4 H s 33 5.436800 2 H s - 69 4.346533 5 Li s 127 4.155876 7 Li s + 102 -10.867445 6 Li s 73 10.619015 5 Li s + 131 9.719509 7 Li s 14 -9.636685 1 Li s + 98 7.162163 6 Li s 10 6.396527 1 Li s + 53 -5.597601 4 H s 33 -5.430929 2 H s + 69 -4.342100 5 Li s 127 -4.126697 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.292087D-02 - MO Center= -1.8D-02, 1.8D+00, -3.6D-03, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.293678D-02 + MO Center= -1.7D-02, 1.8D+00, -3.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.415991 3 H s 102 6.906574 6 Li s - 150 -6.812838 8 H s 14 -5.826701 1 Li s - 42 -2.238743 3 H s 149 2.241099 8 H s - 98 1.979289 6 Li s 104 1.089909 6 Li py - 69 -0.949857 5 Li s 127 -0.914355 7 Li s + 43 7.432269 3 H s 102 6.840257 6 Li s + 150 -6.832028 8 H s 14 -5.736889 1 Li s + 42 -2.241205 3 H s 149 2.243356 8 H s + 98 2.066403 6 Li s 104 1.074674 6 Li py + 69 -0.945007 5 Li s 127 -0.909036 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.520495D-02 - MO Center= 6.9D-03, 4.4D-01, 5.0D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.527882D-02 + MO Center= 7.0D-03, 4.4D-01, 5.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.756472 6 Li s 14 10.646654 1 Li s - 10 -9.388560 1 Li s 98 8.973870 6 Li s - 12 -2.515883 1 Li py 100 2.471358 6 Li py - 104 -2.356154 6 Li py 16 2.233878 1 Li py - 150 -1.847167 8 H s 43 1.689578 3 H s + 102 -10.908438 6 Li s 14 10.774091 1 Li s + 10 -9.355431 1 Li s 98 8.941410 6 Li s + 12 -2.510957 1 Li py 100 2.465137 6 Li py + 104 -2.382815 6 Li py 16 2.254522 1 Li py + 150 -1.778485 8 H s 43 1.619193 3 H s - Vector 53 Occ=0.000000D+00 E= 3.896268D-02 - MO Center= 5.2D-02, -3.9D-01, 1.8D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.902862D-02 + MO Center= 5.3D-02, -3.9D-01, 2.4D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.228165 1 Li px 17 -2.223371 1 Li pz - 105 2.168279 6 Li pz 103 -2.090421 6 Li px - 101 -1.876186 6 Li pz 99 1.833833 6 Li px - 74 1.763145 5 Li px 11 -1.708232 1 Li px - 13 1.706161 1 Li pz 134 -1.705053 7 Li pz + 15 2.232866 1 Li px 17 -2.227804 1 Li pz + 105 2.178417 6 Li pz 103 -2.100107 6 Li px + 101 -1.877831 6 Li pz 99 1.835450 6 Li px + 74 1.768838 5 Li px 11 -1.707436 1 Li px + 13 1.705317 1 Li pz 134 -1.709899 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.256528D-02 + Vector 54 Occ=0.000000D+00 E= 4.260576D-02 MO Center= -1.8D-01, -1.2D+00, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.883215 7 Li s 69 2.842105 5 Li s - 131 -2.591097 7 Li s 73 2.564193 5 Li s - 13 1.878067 1 Li pz 11 -1.842491 1 Li px - 71 -1.668764 5 Li py 129 1.664452 7 Li py - 101 1.519375 6 Li pz 99 -1.493916 6 Li px + 127 -2.890497 7 Li s 69 2.849473 5 Li s + 131 -2.555863 7 Li s 73 2.529136 5 Li s + 13 1.879322 1 Li pz 11 -1.843716 1 Li px + 71 -1.672723 5 Li py 129 1.668444 7 Li py + 101 1.519549 6 Li pz 99 -1.494076 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.578009D-02 - MO Center= -8.3D-02, -2.1D+00, -9.1D-02, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.582841D-02 + MO Center= -8.3D-02, -2.1D+00, -9.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.615378 6 Li s 14 31.337128 1 Li s - 98 7.232376 6 Li s 10 -6.575769 1 Li s - 15 5.169838 1 Li px 103 5.174530 6 Li px - 17 5.101386 1 Li pz 105 5.087000 6 Li pz - 99 -1.488231 6 Li px 101 -1.458081 6 Li pz + 102 -31.725569 6 Li s 14 31.436724 1 Li s + 98 7.236114 6 Li s 10 -6.581874 1 Li s + 15 5.185203 1 Li px 103 5.191210 6 Li px + 17 5.116743 1 Li pz 105 5.103831 6 Li pz + 99 -1.488010 6 Li px 101 -1.457959 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.139162D-02 - MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.142285D-02 + MO Center= -1.1D-01, -1.3D+00, -1.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.885377 1 Li s 69 9.620145 5 Li s - 127 9.618346 7 Li s 131 -8.513320 7 Li s - 73 -8.465145 5 Li s 102 7.647565 6 Li s - 10 -7.059756 1 Li s 98 -5.889529 6 Li s - 33 -5.062432 2 H s 53 -5.027135 4 H s + 14 9.942073 1 Li s 69 9.614383 5 Li s + 127 9.613017 7 Li s 131 -8.574207 7 Li s + 73 -8.527643 5 Li s 102 7.716375 6 Li s + 10 -7.059358 1 Li s 98 -5.893636 6 Li s + 33 -5.059755 2 H s 53 -5.023804 4 H s - Vector 57 Occ=0.000000D+00 E= 6.193221D-02 - MO Center= 5.3D-03, 5.0D-01, 1.5D-02, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.205415D-02 + MO Center= 5.2D-03, 5.1D-01, 1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.517619 5 Li s 131 -14.378219 7 Li s - 127 5.932162 7 Li s 69 -5.857867 5 Li s - 53 5.153629 4 H s 33 -5.096106 2 H s - 134 2.537874 7 Li pz 74 -2.503681 5 Li px - 76 2.434000 5 Li pz 75 -2.407887 5 Li py + 73 14.638209 5 Li s 131 -14.495810 7 Li s + 127 5.935827 7 Li s 69 -5.859505 5 Li s + 53 5.154529 4 H s 33 -5.094711 2 H s + 134 2.560524 7 Li pz 74 -2.526002 5 Li px + 76 2.457674 5 Li pz 75 -2.426235 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.674254D-02 - MO Center= 1.5D-02, -3.0D-01, 2.7D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.678376D-02 + MO Center= 1.6D-02, -3.0D-01, 2.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.676374 1 Li s 69 -4.476506 5 Li s - 127 -4.318758 7 Li s 98 4.022741 6 Li s - 33 -2.868948 2 H s 53 -2.738121 4 H s - 14 2.263599 1 Li s 100 1.963790 6 Li py - 43 1.927627 3 H s 12 1.888174 1 Li py + 10 4.685058 1 Li s 69 -4.498635 5 Li s + 127 -4.336283 7 Li s 98 4.032864 6 Li s + 33 -2.859599 2 H s 53 -2.724987 4 H s + 14 2.247414 1 Li s 100 1.969073 6 Li py + 43 1.932145 3 H s 12 1.893590 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.568059D-02 + Vector 59 Occ=0.000000D+00 E= 7.571283D-02 MO Center= -1.5D-01, -4.4D-01, -1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.289652 6 Li s 73 -7.533326 5 Li s - 131 -7.529700 7 Li s 33 4.270783 2 H s - 53 4.284162 4 H s 69 -4.141554 5 Li s - 127 -4.126967 7 Li s 14 2.571919 1 Li s - 104 2.157992 6 Li py 103 -1.882597 6 Li px + 102 13.369494 6 Li s 73 -7.546026 5 Li s + 131 -7.542000 7 Li s 33 4.275240 2 H s + 53 4.288450 4 H s 69 -4.134371 5 Li s + 127 -4.120026 7 Li s 14 2.517848 1 Li s + 104 2.168365 6 Li py 103 -1.893723 6 Li px - Vector 60 Occ=0.000000D+00 E= 7.714567D-02 - MO Center= 1.1D-01, -6.3D-01, 1.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 7.715977D-02 + MO Center= 1.2D-01, -6.3D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.721918 1 Li s 102 -22.149901 6 Li s - 98 -4.787616 6 Li s 10 4.330426 1 Li s - 15 3.393039 1 Li px 17 3.360242 1 Li pz - 103 2.797273 6 Li px 105 2.746127 6 Li pz - 16 2.671168 1 Li py 99 2.469030 6 Li px + 14 25.792442 1 Li s 102 -22.191041 6 Li s + 98 -4.783071 6 Li s 10 4.320219 1 Li s + 15 3.403204 1 Li px 17 3.370004 1 Li pz + 103 2.802544 6 Li px 105 2.751153 6 Li pz + 16 2.679822 1 Li py 99 2.469231 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.260215D-01 + Vector 61 Occ=0.000000D+00 E= 1.260523D-01 MO Center= -3.5D-02, -1.6D-01, -3.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.356607 5 Li s 127 2.355494 7 Li s - 14 2.214658 1 Li s 73 -1.810362 5 Li s - 131 -1.799173 7 Li s 102 1.254948 6 Li s - 85 -0.967656 5 Li dxz 143 -0.968577 7 Li dxz - 6 -0.923911 1 Li s 43 -0.920901 3 H s + 69 2.361361 5 Li s 127 2.360153 7 Li s + 14 2.226002 1 Li s 73 -1.821224 5 Li s + 131 -1.809266 7 Li s 102 1.264646 6 Li s + 85 -0.967566 5 Li dxz 143 -0.968486 7 Li dxz + 6 -0.923889 1 Li s 43 -0.922164 3 H s - Vector 62 Occ=0.000000D+00 E= 1.281469D-01 + Vector 62 Occ=0.000000D+00 E= 1.281506D-01 MO Center= -1.4D-02, 4.6D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.576589 7 Li dxy 84 0.561504 5 Li dxy - 87 0.562915 5 Li dyz 145 -0.552092 7 Li dyz - 88 0.486951 5 Li dzz 141 -0.485750 7 Li dxx - 83 -0.463755 5 Li dxx 146 0.457642 7 Li dzz - 117 -0.211785 6 Li dzz 29 -0.210326 1 Li dzz + 142 -0.576627 7 Li dxy 84 0.561585 5 Li dxy + 87 0.562920 5 Li dyz 145 -0.552169 7 Li dyz + 88 0.486924 5 Li dzz 141 -0.485767 7 Li dxx + 83 -0.463761 5 Li dxx 146 0.457618 7 Li dzz + 117 -0.211794 6 Li dzz 29 -0.210332 1 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.373573D-01 + Vector 63 Occ=0.000000D+00 E= 1.373708D-01 MO Center= -2.4D-02, -4.7D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.071572 8 H s 43 1.920032 3 H s - 98 1.035804 6 Li s 14 1.027840 1 Li s - 102 -0.670526 6 Li s 149 -0.667034 8 H s - 27 -0.661472 1 Li dyy 10 -0.638991 1 Li s - 100 0.592592 6 Li py 115 0.592654 6 Li dyy + 150 -2.071959 8 H s 43 1.920125 3 H s + 14 1.032252 1 Li s 98 1.035777 6 Li s + 102 -0.673057 6 Li s 149 -0.667245 8 H s + 27 -0.661459 1 Li dyy 10 -0.640048 1 Li s + 100 0.592495 6 Li py 115 0.592705 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.472289D-01 - MO Center= 6.7D-04, 9.0D-02, 6.0D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.472306D-01 + MO Center= 6.8D-04, 9.0D-02, 6.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.195743 2 H s 53 -3.175983 4 H s - 85 -0.654369 5 Li dxz 143 0.649931 7 Li dxz - 127 -0.611755 7 Li s 69 0.600026 5 Li s - 87 0.595967 5 Li dyz 142 -0.588662 7 Li dxy - 73 -0.573361 5 Li s 131 0.568539 7 Li s + 33 3.195583 2 H s 53 -3.175865 4 H s + 85 -0.654469 5 Li dxz 143 0.650038 7 Li dxz + 127 -0.612345 7 Li s 69 0.600599 5 Li s + 87 0.595963 5 Li dyz 142 -0.588686 7 Li dxy + 73 -0.571842 5 Li s 131 0.567074 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.563520D-01 + Vector 65 Occ=0.000000D+00 E= 1.563442D-01 MO Center= -7.3D-02, -6.0D-01, -7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.620977 5 Li dxy 28 -0.605505 1 Li dyz - 145 -0.608087 7 Li dyz 25 0.594562 1 Li dxy - 116 0.571960 6 Li dyz 113 -0.564536 6 Li dxy - 142 -0.504430 7 Li dxy 87 0.495256 5 Li dyz - 9 0.466261 1 Li pz 7 -0.457304 1 Li px + 84 0.620832 5 Li dxy 28 -0.605497 1 Li dyz + 145 -0.607940 7 Li dyz 25 0.594556 1 Li dxy + 116 0.571956 6 Li dyz 113 -0.564533 6 Li dxy + 142 -0.504361 7 Li dxy 87 0.495191 5 Li dyz + 9 0.466160 1 Li pz 7 -0.457214 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.792287D-01 + Vector 66 Occ=0.000000D+00 E= 1.792192D-01 MO Center= 3.9D-02, -3.7D-01, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.814989 2 H s 53 -1.820786 4 H s - 145 0.646705 7 Li dyz 84 -0.625170 5 Li dxy - 32 -0.586498 2 H s 52 0.578787 4 H s - 87 0.575623 5 Li dyz 142 -0.578006 7 Li dxy - 86 -0.496393 5 Li dyy 144 0.489891 7 Li dyy + 33 1.814862 2 H s 53 -1.820691 4 H s + 145 0.646567 7 Li dyz 84 -0.625107 5 Li dxy + 32 -0.586309 2 H s 52 0.578813 4 H s + 87 0.575546 5 Li dyz 142 -0.577859 7 Li dxy + 86 -0.496353 5 Li dyy 144 0.489862 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.803718D-01 - MO Center= 1.5D-02, -6.5D-01, 9.3D-03, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 1.803874D-01 + MO Center= 1.4D-02, -6.5D-01, 9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.962379 1 Li s 69 -3.714437 5 Li s - 127 -3.725920 7 Li s 98 3.641272 6 Li s - 32 -1.674157 2 H s 52 -1.679368 4 H s - 12 1.441965 1 Li py 100 1.394859 6 Li py - 130 0.824787 7 Li pz 43 0.801089 3 H s + 10 3.961786 1 Li s 69 -3.714105 5 Li s + 127 -3.725498 7 Li s 98 3.641355 6 Li s + 32 -1.673141 2 H s 52 -1.678273 4 H s + 12 1.441723 1 Li py 100 1.394745 6 Li py + 130 0.824755 7 Li pz 43 0.801684 3 H s - Vector 68 Occ=0.000000D+00 E= 2.078001D-01 + Vector 68 Occ=0.000000D+00 E= 2.078193D-01 MO Center= -4.4D-02, 4.3D-01, 6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.036619 7 Li s 53 -1.966906 4 H s - 33 1.907316 2 H s 69 -1.809901 5 Li s - 73 -1.544837 5 Li s 131 1.476488 7 Li s - 143 -1.311262 7 Li dxz 85 1.266981 5 Li dxz - 130 -1.188005 7 Li pz 70 1.107892 5 Li px + 127 2.038035 7 Li s 53 -1.967092 4 H s + 33 1.906928 2 H s 69 -1.809864 5 Li s + 73 -1.533698 5 Li s 131 1.464702 7 Li s + 143 -1.311287 7 Li dxz 85 1.266761 5 Li dxz + 130 -1.188498 7 Li pz 70 1.108014 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.095788D-01 + Vector 69 Occ=0.000000D+00 E= 2.095883D-01 MO Center= 8.1D-02, -1.1D+00, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.160424 5 Li s 10 -1.930265 1 Li s - 127 1.932743 7 Li s 98 -1.864034 6 Li s - 32 1.336476 2 H s 52 1.306542 4 H s - 26 -1.015344 1 Li dxz 114 -0.953089 6 Li dxz - 33 -0.922911 2 H s 71 -0.897919 5 Li py + 69 2.163863 5 Li s 10 -1.931880 1 Li s + 127 1.935123 7 Li s 98 -1.865490 6 Li s + 32 1.336089 2 H s 52 1.306033 4 H s + 26 -1.015173 1 Li dxz 114 -0.952887 6 Li dxz + 33 -0.924758 2 H s 71 -0.898554 5 Li py - Vector 70 Occ=0.000000D+00 E= 2.131772D-01 + Vector 70 Occ=0.000000D+00 E= 2.131819D-01 MO Center= -9.6D-02, -9.7D-01, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.807986 1 Li dxx 29 -0.802293 1 Li dzz - 112 0.777819 6 Li dxx 117 -0.776986 6 Li dzz - 28 0.486235 1 Li dyz 25 -0.471331 1 Li dxy - 53 -0.407162 4 H s 128 0.391796 7 Li px - 72 -0.389760 5 Li pz 131 0.390844 7 Li s + 24 0.807936 1 Li dxx 29 -0.802223 1 Li dzz + 112 0.777836 6 Li dxx 117 -0.776992 6 Li dzz + 28 0.486213 1 Li dyz 25 -0.471300 1 Li dxy + 53 -0.407347 4 H s 128 0.392078 7 Li px + 72 -0.390066 5 Li pz 131 0.389367 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.266947D-01 - MO Center= 8.0D-02, -5.4D-02, 7.0D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.266946D-01 + MO Center= 8.0D-02, -5.2D-02, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.700459 2 H s 53 3.684104 4 H s - 14 2.885812 1 Li s 98 -2.722888 6 Li s - 32 2.339158 2 H s 52 2.337774 4 H s - 73 -1.934470 5 Li s 131 -1.929685 7 Li s - 10 -1.416158 1 Li s 102 1.387380 6 Li s + 33 3.706274 2 H s 53 3.689967 4 H s + 14 2.886563 1 Li s 98 -2.725052 6 Li s + 32 2.343245 2 H s 52 2.341862 4 H s + 73 -1.940439 5 Li s 131 -1.935417 7 Li s + 10 -1.423920 1 Li s 102 1.399116 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.273601D-01 - MO Center= -1.2D-01, -4.5D-01, -1.2D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.273624D-01 + MO Center= -1.2D-01, -4.6D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.069258 6 Li s 33 1.891139 2 H s - 53 1.896358 4 H s 10 -1.853666 1 Li s - 94 -1.391589 6 Li s 95 1.293838 6 Li px - 32 1.267216 2 H s 52 1.268811 4 H s - 97 1.272857 6 Li pz 131 -1.046683 7 Li s + 102 3.068895 6 Li s 33 1.879757 2 H s + 53 1.885146 4 H s 10 -1.847884 1 Li s + 94 -1.389866 6 Li s 95 1.292965 6 Li px + 97 1.272008 6 Li pz 32 1.260250 2 H s + 52 1.261815 4 H s 131 -1.042376 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.332759D-01 + Vector 73 Occ=0.000000D+00 E= 2.332661D-01 MO Center= -7.2D-02, -3.2D-01, -7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.350078 1 Li s 14 -1.777513 1 Li s - 98 -1.408888 6 Li s 84 -0.938548 5 Li dxy - 145 -0.922809 7 Li dyz 43 -0.898984 3 H s - 142 -0.900692 7 Li dxy 87 -0.882059 5 Li dyz - 150 0.771306 8 H s 27 -0.652099 1 Li dyy + 10 2.351748 1 Li s 14 -1.778155 1 Li s + 98 -1.408988 6 Li s 84 -0.938267 5 Li dxy + 145 -0.922536 7 Li dyz 43 -0.899717 3 H s + 142 -0.900394 7 Li dxy 87 -0.881760 5 Li dyz + 150 0.771902 8 H s 27 -0.652291 1 Li dyy - Vector 74 Occ=0.000000D+00 E= 2.565044D-01 + Vector 74 Occ=0.000000D+00 E= 2.565109D-01 MO Center= -6.6D-03, -1.8D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.434430 2 H s 53 2.406016 4 H s - 69 -1.303517 5 Li s 127 -1.307806 7 Li s - 42 1.119745 3 H s 85 0.986476 5 Li dxz - 149 0.988869 8 H s 143 0.979886 7 Li dxz - 43 -0.671928 3 H s 98 -0.666492 6 Li s + 33 2.434379 2 H s 53 2.406002 4 H s + 69 -1.305090 5 Li s 127 -1.309356 7 Li s + 42 1.119836 3 H s 85 0.986647 5 Li dxz + 149 0.989032 8 H s 143 0.980056 7 Li dxz + 43 -0.671462 3 H s 98 -0.664876 6 Li s - Vector 75 Occ=0.000000D+00 E= 2.850376D-01 + Vector 75 Occ=0.000000D+00 E= 2.850434D-01 MO Center= -3.6D-02, 3.9D-02, 4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.362835 1 Li s 131 -4.141831 7 Li s - 73 -3.961800 5 Li s 102 3.415388 6 Li s - 32 -3.132725 2 H s 52 -3.053974 4 H s - 127 2.048830 7 Li s 98 -1.892741 6 Li s - 125 -1.869325 7 Li py 69 1.859832 5 Li s + 14 4.367791 1 Li s 131 -4.147742 7 Li s + 73 -3.966470 5 Li s 102 3.421240 6 Li s + 32 -3.133128 2 H s 52 -3.053842 4 H s + 127 2.049267 7 Li s 98 -1.892472 6 Li s + 125 -1.869268 7 Li py 69 1.859215 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.875639D-01 + Vector 76 Occ=0.000000D+00 E= 2.875608D-01 MO Center= 4.1D-02, -7.1D-01, -4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.360369 5 Li s 131 -4.116235 7 Li s - 69 -3.702320 5 Li s 127 3.593777 7 Li s - 52 2.152013 4 H s 65 -2.096234 5 Li s - 32 -2.003224 2 H s 123 1.999745 7 Li s - 67 1.810834 5 Li py 125 -1.705724 7 Li py + 73 4.363972 5 Li s 131 -4.118231 7 Li s + 69 -3.702683 5 Li s 127 3.593539 7 Li s + 52 2.149503 4 H s 65 -2.094112 5 Li s + 32 -1.999756 2 H s 123 1.997125 7 Li s + 67 1.809274 5 Li py 125 -1.703630 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.925043D-01 + Vector 77 Occ=0.000000D+00 E= 2.925030D-01 MO Center= -1.9D-02, -4.0D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.343485 1 Li s 98 -6.186003 6 Li s - 14 -2.848290 1 Li s 102 2.807397 6 Li s - 7 1.492238 1 Li px 9 1.471103 1 Li pz - 95 1.446205 6 Li px 97 1.418092 6 Li pz - 113 1.336005 6 Li dxy 116 1.296732 6 Li dyz + 10 6.342065 1 Li s 98 -6.185026 6 Li s + 14 -2.851696 1 Li s 102 2.811536 6 Li s + 7 1.491199 1 Li px 9 1.470065 1 Li pz + 95 1.445218 6 Li px 97 1.417114 6 Li pz + 113 1.335896 6 Li dxy 116 1.296571 6 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.159623D-01 + Vector 78 Occ=0.000000D+00 E= 3.159700D-01 MO Center= 4.0D-02, -6.7D-02, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.375897 7 Li s 73 5.174593 5 Li s - 32 -4.499442 2 H s 52 4.480232 4 H s - 123 2.489538 7 Li s 65 -2.448701 5 Li s - 125 -2.242206 7 Li py 67 2.226207 5 Li py - 33 -1.673535 2 H s 53 1.653311 4 H s + 131 -5.379838 7 Li s 73 5.179199 5 Li s + 32 -4.501174 2 H s 52 4.481970 4 H s + 123 2.490825 7 Li s 65 -2.450048 5 Li s + 125 -2.243048 7 Li py 67 2.227112 5 Li py + 33 -1.675187 2 H s 53 1.655024 4 H s - Vector 79 Occ=0.000000D+00 E= 3.206165D-01 - MO Center= 5.0D-02, 1.3D+00, 2.2D-03, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.206254D-01 + MO Center= 5.0D-02, 1.3D+00, 2.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.393705 1 Li s 73 -4.077571 5 Li s - 131 -3.802908 7 Li s 102 3.150697 6 Li s - 127 -2.245630 7 Li s 69 -2.207052 5 Li s - 43 2.165288 3 H s 150 1.888753 8 H s - 42 -1.817533 3 H s 149 -1.805286 8 H s + 14 4.395265 1 Li s 73 -4.078517 5 Li s + 131 -3.804927 7 Li s 102 3.152035 6 Li s + 127 -2.246208 7 Li s 69 -2.207697 5 Li s + 43 2.165793 3 H s 150 1.889393 8 H s + 42 -1.817742 3 H s 149 -1.805551 8 H s - Vector 80 Occ=0.000000D+00 E= 3.236321D-01 + Vector 80 Occ=0.000000D+00 E= 3.236208D-01 MO Center= -1.2D-01, -6.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.098455 1 Li dxy 28 -1.097897 1 Li dyz - 116 1.015963 6 Li dyz 113 -0.988053 6 Li dxy - 142 0.848198 7 Li dxy 87 -0.836505 5 Li dyz - 84 -0.788997 5 Li dxy 145 0.754070 7 Li dyz - 29 -0.732030 1 Li dzz 24 0.716974 1 Li dxx + 25 1.098256 1 Li dxy 28 -1.097685 1 Li dyz + 116 1.015942 6 Li dyz 113 -0.988056 6 Li dxy + 142 0.848364 7 Li dxy 87 -0.836628 5 Li dyz + 84 -0.788754 5 Li dxy 145 0.753791 7 Li dyz + 29 -0.732210 1 Li dzz 24 0.717061 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.438660D-01 - MO Center= 8.4D-04, -9.7D-01, -4.9D-03, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.438701D-01 + MO Center= 7.9D-04, -9.7D-01, -4.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.476286 6 Li s 14 12.189835 1 Li s - 10 -3.470899 1 Li s 98 3.246655 6 Li s - 26 -2.911603 1 Li dxz 114 2.912700 6 Li dxz - 95 -2.644852 6 Li px 7 -2.621309 1 Li px - 97 -2.599161 6 Li pz 9 -2.576658 1 Li pz + 102 -12.478322 6 Li s 14 12.191664 1 Li s + 10 -3.471064 1 Li s 98 3.247390 6 Li s + 26 -2.911285 1 Li dxz 114 2.912385 6 Li dxz + 95 -2.643792 6 Li px 7 -2.620267 1 Li px + 97 -2.598096 6 Li pz 9 -2.575605 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.536043D-01 - MO Center= -4.7D-03, 1.6D+00, 2.9D-02, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.536133D-01 + MO Center= -4.8D-03, 1.6D+00, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.295385 5 Li s 127 4.301241 7 Li s - 123 2.846336 7 Li s 65 2.830152 5 Li s - 98 -2.427491 6 Li s 43 -2.074229 3 H s - 10 -2.017981 1 Li s 14 -1.941515 1 Li s - 150 -1.839749 8 H s 141 -1.452615 7 Li dxx + 69 4.294851 5 Li s 127 4.300819 7 Li s + 123 2.846768 7 Li s 65 2.830365 5 Li s + 98 -2.426589 6 Li s 43 -2.074519 3 H s + 10 -2.017620 1 Li s 14 -1.941646 1 Li s + 150 -1.840177 8 H s 141 -1.452987 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.582999D-01 + Vector 83 Occ=0.000000D+00 E= 3.582998D-01 MO Center= 3.5D-02, 5.4D-01, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.131517 5 Li s 131 -5.131770 7 Li s - 32 2.219254 2 H s 52 -2.205419 4 H s - 65 -1.963691 5 Li s 123 1.939086 7 Li s - 86 1.875046 5 Li dyy 144 -1.867746 7 Li dyy - 33 1.605693 2 H s 53 -1.577011 4 H s + 73 5.133467 5 Li s 131 -5.133869 7 Li s + 32 2.218166 2 H s 52 -2.204331 4 H s + 65 -1.964356 5 Li s 123 1.939438 7 Li s + 86 1.875003 5 Li dyy 144 -1.867519 7 Li dyy + 33 1.605747 2 H s 53 -1.577208 4 H s - Vector 84 Occ=0.000000D+00 E= 3.839997D-01 + Vector 84 Occ=0.000000D+00 E= 3.840166D-01 MO Center= -7.3D-02, -1.1D+00, -7.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.061041 6 Li s 14 14.892220 1 Li s - 103 1.894528 6 Li px 15 1.884744 1 Li px - 17 1.861356 1 Li pz 105 1.855352 6 Li pz - 7 -1.825588 1 Li px 9 -1.800325 1 Li pz - 95 -1.807255 6 Li px 97 -1.781599 6 Li pz + 102 -15.076252 6 Li s 14 14.906919 1 Li s + 103 1.896682 6 Li px 15 1.886916 1 Li px + 17 1.863483 1 Li pz 105 1.857461 6 Li pz + 7 -1.826200 1 Li px 9 -1.800931 1 Li pz + 95 -1.807873 6 Li px 97 -1.782226 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.910570D-01 + Vector 85 Occ=0.000000D+00 E= 3.910683D-01 MO Center= -1.3D+00, -6.3D-01, 1.2D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.554426 5 Li s 14 -4.862234 1 Li s - 102 -3.033937 6 Li s 125 1.881011 7 Li py - 6 1.731760 1 Li s 123 1.687374 7 Li s - 32 1.486741 2 H s 94 1.489040 6 Li s - 144 -1.463358 7 Li dyy 10 1.212967 1 Li s + 73 6.566546 5 Li s 14 -4.853643 1 Li s + 102 -3.031916 6 Li s 125 1.880674 7 Li py + 6 1.728412 1 Li s 123 1.687946 7 Li s + 32 1.488197 2 H s 94 1.486459 6 Li s + 144 -1.463603 7 Li dyy 10 1.211155 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.911129D-01 - MO Center= 1.2D+00, -3.0D-01, -1.2D+00, r^2= 9.7D+00 + Vector 86 Occ=0.000000D+00 E= 3.911240D-01 + MO Center= 1.2D+00, -3.0D-01, -1.3D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.821874 7 Li s 14 -3.153512 1 Li s - 73 -2.038532 5 Li s 102 -1.954462 6 Li s - 65 1.651085 5 Li s 67 1.641895 5 Li py - 52 1.531553 4 H s 86 -1.386965 5 Li dyy - 127 -1.160820 7 Li s 6 1.137430 1 Li s + 131 6.830129 7 Li s 14 -3.170886 1 Li s + 73 -2.018568 5 Li s 102 -1.967057 6 Li s + 65 1.652319 5 Li s 67 1.645248 5 Li py + 52 1.532234 4 H s 86 -1.388604 5 Li dyy + 127 -1.160429 7 Li s 6 1.143406 1 Li s - Vector 87 Occ=0.000000D+00 E= 4.005822D-01 + Vector 87 Occ=0.000000D+00 E= 4.005926D-01 MO Center= 1.5D-01, -8.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.318496 6 Li s 102 -3.045947 6 Li s - 6 2.985433 1 Li s 69 -2.721242 5 Li s - 98 2.707631 6 Li s 127 -2.711293 7 Li s - 10 2.589281 1 Li s 73 2.421703 5 Li s - 131 2.383969 7 Li s 14 -2.127386 1 Li s + 94 3.318048 6 Li s 102 -3.045966 6 Li s + 6 2.984877 1 Li s 69 -2.720739 5 Li s + 98 2.707330 6 Li s 127 -2.710754 7 Li s + 10 2.588649 1 Li s 73 2.421520 5 Li s + 131 2.383537 7 Li s 14 -2.126570 1 Li s - Vector 88 Occ=0.000000D+00 E= 4.022833D-01 + Vector 88 Occ=0.000000D+00 E= 4.022892D-01 MO Center= -3.9D-02, 5.8D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.906886 7 Li px 68 0.888875 5 Li pz - 66 0.862155 5 Li px 126 -0.855290 7 Li pz - 120 0.683240 7 Li px 64 -0.673471 5 Li pz - 62 -0.590720 5 Li px 122 0.589379 7 Li pz - 128 0.570200 7 Li px 70 -0.547012 5 Li px + 124 -0.906797 7 Li px 68 0.888787 5 Li pz + 66 0.861952 5 Li px 126 -0.855101 7 Li pz + 120 0.683169 7 Li px 64 -0.673415 5 Li pz + 62 -0.590770 5 Li px 122 0.589455 7 Li pz + 128 0.570286 7 Li px 70 -0.547056 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.083901D-01 + Vector 89 Occ=0.000000D+00 E= 4.083940D-01 MO Center= -1.2D-02, -1.3D+00, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.941292 1 Li s 94 -2.939186 6 Li s - 10 2.573825 1 Li s 98 -2.585202 6 Li s - 14 -1.992588 1 Li s 102 1.967957 6 Li s - 24 -1.600768 1 Li dxx 29 -1.587854 1 Li dzz - 112 1.582507 6 Li dxx 117 1.570562 6 Li dzz + 6 2.942432 1 Li s 94 -2.939850 6 Li s + 10 2.574469 1 Li s 98 -2.585158 6 Li s + 14 -1.998254 1 Li s 102 1.973095 6 Li s + 24 -1.601231 1 Li dxx 29 -1.588345 1 Li dzz + 112 1.582767 6 Li dxx 117 1.570843 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.151780D-01 + Vector 90 Occ=0.000000D+00 E= 4.151984D-01 MO Center= -5.3D-02, -9.9D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.273526 2 H s 52 -4.266096 4 H s - 97 -2.096974 6 Li pz 131 -2.082327 7 Li s - 9 -2.056498 1 Li pz 95 2.059238 6 Li px - 73 2.032909 5 Li s 7 2.012830 1 Li px - 29 -0.982511 1 Li dzz 24 0.972245 1 Li dxx + 32 4.272064 2 H s 52 -4.264668 4 H s + 97 -2.096402 6 Li pz 131 -2.085645 7 Li s + 9 -2.056081 1 Li pz 95 2.058636 6 Li px + 73 2.036287 5 Li s 7 2.012419 1 Li px + 29 -0.982124 1 Li dzz 24 0.971872 1 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.277493D-01 + Vector 91 Occ=0.000000D+00 E= 4.277632D-01 MO Center= -2.8D-02, 1.5D+00, -2.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.999704 3 H s 102 -3.913162 6 Li s - 149 -3.838953 8 H s 43 -3.184651 3 H s - 14 3.101001 1 Li s 150 3.063016 8 H s - 6 -1.377471 1 Li s 94 1.211177 6 Li s - 10 -1.143783 1 Li s 41 -0.947555 3 H s + 42 4.000340 3 H s 102 -3.919021 6 Li s + 149 -3.839040 8 H s 43 -3.184506 3 H s + 14 3.102128 1 Li s 150 3.063668 8 H s + 6 -1.375610 1 Li s 94 1.210518 6 Li s + 10 -1.141309 1 Li s 41 -0.947592 3 H s - Vector 92 Occ=0.000000D+00 E= 4.299919D-01 - MO Center= 2.0D-02, -9.8D-01, 1.6D-02, r^2= 9.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.299871D-01 + MO Center= 2.0D-02, -9.7D-01, 1.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.430195 5 Li s 127 2.428819 7 Li s - 14 2.370527 1 Li s 73 -2.006786 5 Li s - 131 -1.985032 7 Li s 102 1.629732 6 Li s - 10 -1.575059 1 Li s 52 1.491225 4 H s - 32 1.467233 2 H s 98 -1.149587 6 Li s + 69 2.430000 5 Li s 127 2.428596 7 Li s + 14 2.376546 1 Li s 73 -2.010260 5 Li s + 131 -1.988350 7 Li s 102 1.630577 6 Li s + 10 -1.575911 1 Li s 52 1.491224 4 H s + 32 1.467168 2 H s 98 -1.149459 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.482308D-01 + Vector 93 Occ=0.000000D+00 E= 4.482465D-01 MO Center= -4.6D-01, 3.3D-01, -4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.806107 6 Li s 14 -3.829914 1 Li s - 8 1.780290 1 Li py 52 1.553230 4 H s - 42 -1.524925 3 H s 32 1.508215 2 H s - 43 1.418768 3 H s 65 1.336461 5 Li s - 123 1.338073 7 Li s 26 -1.320378 1 Li dxz + 102 4.806978 6 Li s 14 -3.828135 1 Li s + 8 1.779891 1 Li py 52 1.552482 4 H s + 42 -1.524891 3 H s 32 1.507519 2 H s + 43 1.418985 3 H s 65 1.336331 5 Li s + 123 1.337930 7 Li s 26 -1.320098 1 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.527907D-01 + Vector 94 Occ=0.000000D+00 E= 4.528030D-01 MO Center= 4.3D-01, 2.6D-01, 4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.177246 1 Li s 102 -3.747274 6 Li s - 52 1.880519 4 H s 32 1.836733 2 H s - 96 1.596061 6 Li py 149 -1.446361 8 H s - 114 -1.327275 6 Li dxz 150 1.308284 8 H s - 65 1.260734 5 Li s 123 1.265928 7 Li s + 14 4.179072 1 Li s 102 -3.746731 6 Li s + 52 1.879351 4 H s 32 1.835614 2 H s + 96 1.595875 6 Li py 149 -1.446596 8 H s + 114 -1.327137 6 Li dxz 150 1.308795 8 H s + 65 1.260581 5 Li s 123 1.265783 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.671282D-01 + Vector 95 Occ=0.000000D+00 E= 4.671338D-01 MO Center= -1.6D-02, -1.0D+00, 1.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.483986 2 H s 53 4.443514 4 H s - 32 -3.542895 2 H s 52 -3.456639 4 H s - 127 -2.033577 7 Li s 69 -2.010144 5 Li s - 14 1.798341 1 Li s 102 1.622964 6 Li s - 73 -1.540017 5 Li s 131 -1.510445 7 Li s + 33 4.483962 2 H s 53 4.443583 4 H s + 32 -3.543631 2 H s 52 -3.457502 4 H s + 127 -2.033147 7 Li s 69 -2.009752 5 Li s + 14 1.798622 1 Li s 102 1.624947 6 Li s + 73 -1.541195 5 Li s 131 -1.511458 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.797628D-01 + Vector 96 Occ=0.000000D+00 E= 4.797748D-01 MO Center= 9.2D-02, -1.1D+00, 6.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.131922 4 H s 32 3.110589 2 H s - 53 2.913943 4 H s 33 -2.839835 2 H s - 125 1.744694 7 Li py 67 -1.731459 5 Li py - 69 -1.527244 5 Li s 144 -1.525551 7 Li dyy - 86 1.510823 5 Li dyy 127 1.480714 7 Li s + 52 -3.132740 4 H s 32 3.111450 2 H s + 53 2.914016 4 H s 33 -2.840041 2 H s + 125 1.744459 7 Li py 67 -1.731287 5 Li py + 69 -1.527314 5 Li s 144 -1.525637 7 Li dyy + 86 1.510963 5 Li dyy 127 1.480868 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.872919D-01 + Vector 97 Occ=0.000000D+00 E= 4.872920D-01 MO Center= -1.5D-01, -1.1D+00, -1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.030788 1 Li pz 7 1.987348 1 Li px - 97 1.754881 6 Li pz 95 -1.737184 6 Li px - 28 -1.122897 1 Li dyz 25 1.109677 1 Li dxy - 66 1.083217 5 Li px 126 -1.076051 7 Li pz - 84 -0.951969 5 Li dxy 145 0.938760 7 Li dyz + 9 -2.030084 1 Li pz 7 1.986739 1 Li px + 97 1.754606 6 Li pz 95 -1.736865 6 Li px + 28 -1.122490 1 Li dyz 25 1.109295 1 Li dxy + 66 1.082886 5 Li px 126 -1.075697 7 Li pz + 84 -0.951686 5 Li dxy 145 0.938464 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.135253D-01 + Vector 98 Occ=0.000000D+00 E= 5.135384D-01 MO Center= -2.4D-02, -3.7D-01, -2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.074281 6 Li s 14 9.004893 1 Li s - 7 -3.798127 1 Li px 95 -3.802775 6 Li px - 9 -3.731577 1 Li pz 97 -3.736808 6 Li pz - 112 3.240289 6 Li dxx 24 -3.214618 1 Li dxx - 117 3.198618 6 Li dzz 29 -3.173221 1 Li dzz + 102 -9.078021 6 Li s 14 9.008525 1 Li s + 7 -3.797894 1 Li px 95 -3.802505 6 Li px + 9 -3.731402 1 Li pz 97 -3.736539 6 Li pz + 112 3.240066 6 Li dxx 24 -3.214477 1 Li dxx + 117 3.198401 6 Li dzz 29 -3.173109 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.596707D-01 + MO Center= -7.5D-03, 3.4D-01, -8.0D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.680623 5 Li s 131 -3.659224 7 Li s + 65 2.112381 5 Li s 123 -2.110617 7 Li s + 33 -1.911660 2 H s 53 1.897132 4 H s + 67 1.807441 5 Li py 125 -1.778898 7 Li py + 86 -1.609538 5 Li dyy 144 1.585444 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.537631D-01 + MO Center= 7.8D-03, -2.4D-01, 7.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.094949 6 Li s 6 2.994662 1 Li s + 33 1.986555 2 H s 53 1.973195 4 H s + 102 1.926856 6 Li s 73 -1.588060 5 Li s + 131 -1.575774 7 Li s 14 1.550592 1 Li s + 112 -1.546370 6 Li dxx 117 -1.546692 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.782377D-01 + MO Center= 2.8D-02, 1.2D+00, 3.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.114754 7 Li s 65 2.102318 5 Li s + 32 1.705459 2 H s 52 -1.684460 4 H s + 88 -1.147689 5 Li dzz 141 1.142122 7 Li dxx + 73 1.133177 5 Li s 131 -1.134119 7 Li s + 146 1.084136 7 Li dzz 83 -1.070392 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.592397D-01 + MO Center= -4.1D-03, -5.9D-01, -1.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.657793 2 H s 52 -2.665784 4 H s + 65 -1.519653 5 Li s 123 1.521898 7 Li s + 73 -1.031295 5 Li s 131 1.015715 7 Li s + 88 0.897536 5 Li dzz 141 -0.887367 7 Li dxx + 146 -0.879192 7 Li dzz 83 0.870479 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.737953D-01 + MO Center= -5.7D-02, 1.4D-01, -7.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.117482 6 Li s 73 -2.502903 5 Li s + 131 -2.489283 7 Li s 6 2.467351 1 Li s + 126 -1.956082 7 Li pz 8 -1.919065 1 Li py + 66 -1.920595 5 Li px 68 1.853243 5 Li pz + 124 1.819159 7 Li px 27 -1.791357 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 7.830898D-01 + MO Center= 4.7D-02, -3.2D-01, 5.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.391222 1 Li s 94 2.483552 6 Li s + 73 -1.973989 5 Li s 131 -1.954617 7 Li s + 7 -1.908907 1 Li px 9 -1.893267 1 Li pz + 68 1.501960 5 Li pz 126 -1.503999 7 Li pz + 115 -1.495015 6 Li dyy 66 -1.482273 5 Li px + + Vector 105 Occ=0.000000D+00 E= 7.873118D-01 + MO Center= -1.7D-02, -1.0D+00, -2.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.904138 1 Li dxx 7 0.875023 1 Li px + 29 -0.865303 1 Li dzz 112 0.863891 6 Li dxx + 9 -0.853818 1 Li pz 117 -0.843469 6 Li dzz + 95 -0.812089 6 Li px 97 0.812967 6 Li pz + 37 -0.646916 2 H px 57 0.646302 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.112938D-01 + MO Center= 4.2D-02, 1.5D+00, 5.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.263454 2 H s 52 1.228284 4 H s + 42 -1.009029 3 H s 65 -1.012343 5 Li s + 123 -0.998151 7 Li s 149 -0.994427 8 H s + 148 0.808021 8 H s 41 0.778288 3 H s + 6 -0.730373 1 Li s 94 -0.658659 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.729033D-01 + MO Center= 6.6D-02, 1.9D+00, 7.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.865886 8 H pz 49 -0.853234 3 H pz + 154 -0.851936 8 H px 47 0.839015 3 H px + 97 0.439879 6 Li pz 95 -0.430983 6 Li px + 124 -0.395930 7 Li px 68 0.391035 5 Li pz + 9 -0.372025 1 Li pz 66 0.367751 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.833192D-01 + MO Center= -4.6D-01, -5.6D-01, 5.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.713296 7 Li s 52 1.526660 4 H s + 102 1.068181 6 Li s 125 -1.066409 7 Li py + 32 -0.977337 2 H s 53 -0.895118 4 H s + 146 -0.819619 7 Li dzz 141 -0.804161 7 Li dxx + 142 -0.800027 7 Li dxy 145 0.767633 7 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.840706D-01 + MO Center= 4.7D-01, -4.3D-01, -4.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.273450 5 Li s 32 3.069262 2 H s + 52 -2.793137 4 H s 123 -1.921828 7 Li s + 67 -1.385540 5 Li py 33 -1.114920 2 H s + 87 -1.004781 5 Li dyz 84 0.978410 5 Li dxy + 58 -0.925346 4 H py 83 -0.893025 5 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.931180D-01 + MO Center= 7.7D-03, 1.3D+00, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.646314 6 Li s 14 4.282093 1 Li s + 7 -1.630583 1 Li px 9 -1.606614 1 Li pz + 95 -1.559940 6 Li px 97 -1.530617 6 Li pz + 48 -1.097332 3 H py 42 1.035574 3 H s + 155 1.020500 8 H py 26 -1.002266 1 Li dxz + + Vector 111 Occ=0.000000D+00 E= 9.249776D-01 + MO Center= 3.0D-02, -5.5D-02, 3.3D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.209596 4 H s 32 3.173567 2 H s + 65 -2.012935 5 Li s 123 -1.961616 7 Li s + 14 -0.963821 1 Li s 149 0.879388 8 H s + 69 0.792787 5 Li s 127 0.794547 7 Li s + 42 0.736766 3 H s 58 0.716087 4 H py + + Vector 112 Occ=0.000000D+00 E= 1.145461D+00 + MO Center= -5.0D-02, 1.7D-01, -2.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.869822 5 Li dxy 139 -0.860131 7 Li dyz + 84 -0.717846 5 Li dxy 145 0.707727 7 Li dyz + 136 -0.697555 7 Li dxy 81 0.677676 5 Li dyz + 142 0.567259 7 Li dxy 87 -0.552257 5 Li dyz + 9 -0.546985 1 Li pz 7 0.537967 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.150534D+00 + MO Center= -7.4D-02, -2.6D-01, -9.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.271572 1 Li s 98 -2.016132 6 Li s + 102 -1.094364 6 Li s 14 0.951187 1 Li s + 78 0.715214 5 Li dxy 139 0.686985 7 Li dyz + 136 0.652697 7 Li dxy 81 0.647015 5 Li dyz + 11 0.580184 1 Li px 13 0.569915 1 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.151659D+00 + MO Center= -4.2D-02, 2.0D-01, -3.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.932574 5 Li s 123 -1.908390 7 Li s + 69 1.022429 5 Li s 127 -1.005450 7 Li s + 81 0.883640 5 Li dyz 136 -0.866398 7 Li dxy + 73 -0.786282 5 Li s 131 0.786785 7 Li s + 86 -0.757506 5 Li dyy 144 0.759674 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.160915D+00 + MO Center= -3.2D-02, 6.2D-01, 6.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.683710 7 Li dxx 82 0.668812 5 Li dzz + 139 -0.553230 7 Li dyz 140 0.552364 7 Li dzz + 77 -0.540532 5 Li dxx 78 0.527474 5 Li dxy + 146 -0.440856 7 Li dzz 83 0.431385 5 Li dxx + 141 0.334930 7 Li dxx 136 -0.324411 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.166715D+00 + MO Center= 2.7D-02, 5.9D-01, -5.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.808392 3 H s 148 -1.792196 8 H s + 10 1.136873 1 Li s 94 -1.047472 6 Li s + 102 -0.991188 6 Li s 6 0.986142 1 Li s + 154 0.863636 8 H px 156 0.854407 8 H pz + 47 0.838844 3 H px 49 0.821971 3 H pz + + Vector 117 Occ=0.000000D+00 E= 1.175441D+00 + MO Center= 1.6D-02, -5.6D-01, 2.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.284194 6 Li s 14 -1.957588 1 Li s + 10 1.877863 1 Li s 73 1.829262 5 Li s + 131 1.769646 7 Li s 102 -1.697668 6 Li s + 33 -1.678802 2 H s 53 -1.620678 4 H s + 69 -1.024702 5 Li s 127 -0.972115 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.179246D+00 + MO Center= -7.4D-02, -1.4D-01, -4.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.040797 7 Li s 65 1.996951 5 Li s + 131 1.524720 7 Li s 73 -1.468644 5 Li s + 127 -1.466502 7 Li s 53 -1.422363 4 H s + 33 1.389089 2 H s 69 1.392979 5 Li s + 137 -0.956753 7 Li dxz 79 0.929773 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.198889D+00 + MO Center= 7.1D-02, 3.4D-01, 2.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.270199 5 Li s 127 2.244063 7 Li s + 65 1.673093 5 Li s 123 1.660892 7 Li s + 79 1.187587 5 Li dxz 137 1.169768 7 Li dxz + 53 -0.923371 4 H s 33 -0.902453 2 H s + 10 -0.877038 1 Li s 98 -0.825574 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199579D+00 + MO Center= -3.7D-01, -8.0D-01, -3.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.980544 6 Li s 115 -0.951453 6 Li dyy + 14 -0.842754 1 Li s 65 -0.836866 5 Li s + 123 -0.833915 7 Li s 27 0.779089 1 Li dyy + 98 0.754778 6 Li s 102 0.737517 6 Li s + 69 -0.720553 5 Li s 127 -0.717441 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.200338D+00 + MO Center= 1.1D-02, -1.2D+00, 1.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.915760 6 Li dyz 22 -0.898219 1 Li dyz + 107 -0.897606 6 Li dxy 19 0.870988 1 Li dxy + 113 0.836604 6 Li dxy 116 -0.835523 6 Li dyz + 28 0.815019 1 Li dyz 25 -0.794920 1 Li dxy + 9 0.520343 1 Li pz 7 -0.510876 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.205206D+00 + MO Center= 1.3D-01, -6.4D-01, 1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.186709 1 Li s 123 -1.544507 7 Li s + 65 -1.535177 5 Li s 69 -1.097177 5 Li s + 127 -1.092474 7 Li s 33 0.979952 2 H s + 53 0.951395 4 H s 29 -0.781217 1 Li dzz + 24 -0.771135 1 Li dxx 109 -0.761676 6 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.223519D+00 + MO Center= -2.5D-02, 2.1D-02, -3.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.037780 4 H s 79 -1.038289 5 Li dxz + 137 1.036207 7 Li dxz 33 1.013281 2 H s + 85 0.941885 5 Li dxz 143 -0.943776 7 Li dxz + 19 0.412438 1 Li dxy 22 -0.405559 1 Li dyz + 110 -0.376360 6 Li dyz 107 0.369004 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.226641D+00 + MO Center= 1.9D-02, -1.3D+00, 8.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.572966 1 Li s 94 -3.544803 6 Li s + 98 -1.893689 6 Li s 10 1.877180 1 Li s + 14 -1.637295 1 Li s 102 1.589612 6 Li s + 26 1.500851 1 Li dxz 114 -1.500081 6 Li dxz + 108 1.334648 6 Li dxz 20 -1.307290 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.250595D+00 + MO Center= 1.9D-02, -7.1D-01, 1.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.443997 1 Li s 102 -2.454648 6 Li s + 94 1.061259 6 Li s 6 -0.998721 1 Li s + 113 -0.812868 6 Li dxy 19 0.802975 1 Li dxy + 116 -0.799216 6 Li dyz 22 0.790320 1 Li dyz + 25 -0.762231 1 Li dxy 107 0.753975 6 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.255215D+00 + MO Center= 6.0D-02, -4.0D-01, 6.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.331834 6 Li s 123 2.215981 7 Li s + 65 2.188507 5 Li s 6 1.989195 1 Li s + 115 -1.076692 6 Li dyy 117 -1.060585 6 Li dzz + 32 1.055136 2 H s 112 -1.058489 6 Li dxx + 52 1.045475 4 H s 27 -1.001591 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.301343D+00 + MO Center= 1.9D-01, -9.5D-01, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.268911 5 Li s 123 -1.095991 7 Li s + 110 0.626002 6 Li dyz 107 -0.620392 6 Li dxy + 83 -0.599529 5 Li dxx 146 0.545653 7 Li dzz + 111 -0.528509 6 Li dzz 106 0.524891 6 Li dxx + 23 -0.493991 1 Li dzz 18 0.478039 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.305743D+00 + MO Center= -2.3D-02, -7.7D-01, -2.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.668988 7 Li s 65 3.621433 5 Li s + 6 2.518105 1 Li s 94 2.521199 6 Li s + 141 -1.140604 7 Li dxx 146 -1.139130 7 Li dzz + 83 -1.125995 5 Li dxx 88 -1.125513 5 Li dzz + 144 -1.113579 7 Li dyy 86 -1.093015 5 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.309248D+00 + MO Center= -2.6D-01, -4.6D-01, -2.5D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.373689 5 Li s 123 -4.370742 7 Li s + 88 -1.760415 5 Li dzz 141 1.764631 7 Li dxx + 83 -1.701797 5 Li dxx 146 1.709882 7 Li dzz + 86 -1.621316 5 Li dyy 144 1.619390 7 Li dyy + 80 -1.150370 5 Li dyy 138 1.147590 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.338946D+00 + MO Center= 7.9D-02, 1.9D+00, 9.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.062092 3 H s 148 -5.049787 8 H s + 102 -2.524583 6 Li s 154 2.522566 8 H px + 47 2.504005 3 H px 156 2.485732 8 H pz + 49 2.465410 3 H pz 14 2.179288 1 Li s + 42 1.853849 3 H s 149 -1.792739 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.359549D+00 + MO Center= 2.4D-02, -8.6D-01, 1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.835661 5 Li s 131 -0.804952 7 Li s + 111 0.588383 6 Li dzz 106 -0.585058 6 Li dxx + 33 -0.572915 2 H s 53 0.573602 4 H s + 18 0.554741 1 Li dxx 23 -0.554128 1 Li dzz + 138 0.414955 7 Li dyy 80 -0.412093 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.370671D+00 + MO Center= -4.5D-02, -4.1D-01, -4.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.949048 1 Li s 73 -1.661467 5 Li s + 131 -1.660666 7 Li s 102 1.387387 6 Li s + 8 -1.287466 1 Li py 6 -1.254361 1 Li s + 96 -1.234275 6 Li py 126 -1.213531 7 Li pz + 68 1.207263 5 Li pz 66 -1.199902 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.514636D+00 + MO Center= -1.1D-01, -2.7D-01, -9.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.714561 1 Li s 65 11.536283 5 Li s + 123 11.572919 7 Li s 94 9.806106 6 Li s + 86 -3.850287 5 Li dyy 144 -3.859908 7 Li dyy + 141 -3.810548 7 Li dxx 83 -3.788165 5 Li dxx + 88 -3.802513 5 Li dzz 146 -3.804899 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.539836D+00 + MO Center= -1.6D-02, 7.8D-01, -6.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.215418 5 Li s 123 -16.241220 7 Li s + 86 -5.535462 5 Li dyy 144 5.536962 7 Li dyy + 83 -5.388288 5 Li dxx 146 5.408175 7 Li dzz + 88 -5.379580 5 Li dzz 141 5.384815 7 Li dxx + 61 -2.785664 5 Li s 119 2.790161 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.592073D+00 + MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.599159 1 Li s 94 -14.023087 6 Li s + 24 -6.909774 1 Li dxx 29 -6.893098 1 Li dzz + 27 -6.453964 1 Li dyy 112 5.206047 6 Li dxx + 117 5.187676 6 Li dzz 115 4.702255 6 Li dyy + 14 3.879885 1 Li s 102 -3.407155 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.595342D+00 + MO Center= 3.8D-01, -6.0D-01, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.764647 6 Li s 65 -10.989171 5 Li s + 123 -10.916778 7 Li s 6 9.483264 1 Li s + 115 -6.043253 6 Li dyy 112 -5.950049 6 Li dxx + 117 -5.943105 6 Li dzz 88 4.100127 5 Li dzz + 83 4.053288 5 Li dxx 141 4.064398 7 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.229875D+00 + MO Center= 6.8D-02, 2.1D+00, 8.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.995067 3 H s 148 -3.986793 8 H s + 42 -2.068069 3 H s 149 2.020063 8 H s + 102 1.929335 6 Li s 43 1.724771 3 H s + 14 -1.666721 1 Li s 150 -1.656569 8 H s + 40 -1.148938 3 H s 147 1.143287 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.337835D+00 + MO Center= 6.1D-02, 1.8D+00, 6.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.597445 1 Li s 69 -1.596765 5 Li s + 127 -1.594933 7 Li s 73 -1.526631 5 Li s + 131 -1.522260 7 Li s 148 1.521010 8 H s + 41 1.453334 3 H s 102 1.373103 6 Li s + 42 -1.303667 3 H s 43 1.285955 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.401647D+00 + MO Center= 1.0D+00, -7.8D-01, -1.1D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.661125 4 H s 51 -2.685067 4 H s + 53 -2.437233 4 H s 50 1.578122 4 H s + 131 0.907526 7 Li s 33 -0.648304 2 H s + 67 0.627726 5 Li py 98 0.589971 6 Li s + 94 0.580703 6 Li s 10 0.541454 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.401770D+00 + MO Center= -1.0D+00, -9.0D-01, 1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.756480 2 H s 31 -2.707789 2 H s + 33 -2.347447 2 H s 30 1.591348 2 H s + 73 1.011400 5 Li s 52 -0.828659 4 H s + 125 0.625004 7 Li py 131 -0.476482 7 Li s + 51 0.463234 4 H s 129 -0.464415 7 Li py + + Vector 141 Occ=0.000000D+00 E= 3.230365D+00 + MO Center= 6.8D-02, 2.1D+00, 7.9D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.837292 5 Li s 123 0.837342 7 Li s + 148 0.754265 8 H s 41 0.735523 3 H s + 69 -0.570733 5 Li s 127 -0.569352 7 Li s + 44 0.519104 3 H px 46 0.511745 3 H pz + 151 -0.508598 8 H px 153 -0.500415 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.425858D+00 + MO Center= 6.7D-02, 2.1D+00, 7.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627690 3 H pz 153 -0.627104 8 H pz + 44 0.618215 3 H px 151 0.618007 8 H px + 49 0.417109 3 H pz 156 0.415046 8 H pz + 47 -0.410633 3 H px 154 -0.408956 8 H px + 125 -0.283036 7 Li py 67 0.281333 5 Li py + + Vector 143 Occ=0.000000D+00 E= 3.470023D+00 + MO Center= 6.7D-02, 2.0D+00, 7.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.079930 1 Li s 73 -0.936339 5 Li s + 131 -0.931903 7 Li s 42 -0.864096 3 H s + 45 -0.863171 3 H py 152 -0.857152 8 H py + 149 -0.791561 8 H s 102 0.755993 6 Li s + 126 -0.706320 7 Li pz 66 -0.695296 5 Li px + + Vector 144 Occ=0.000000D+00 E= 3.788538D+00 + MO Center= -1.4D-02, -1.0D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.421826 2 H s 52 -1.421272 4 H s + 65 0.606951 5 Li s 123 -0.595552 7 Li s + 35 -0.575478 2 H py 55 0.569905 4 H py + 56 0.510571 4 H pz 34 -0.500053 2 H px + 36 0.470832 2 H pz 54 -0.469266 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.801050D+00 + MO Center= 3.1D-03, -5.1D-01, -1.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.355473 1 Li s 102 -1.281531 6 Li s + 94 1.082447 6 Li s 6 -0.999473 1 Li s + 98 -0.655518 6 Li s 10 0.647702 1 Li s + 34 0.579653 2 H px 56 0.575110 4 H pz + 54 0.570764 4 H px 36 0.557605 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.839124D+00 + MO Center= 4.4D-02, 1.2D+00, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.552953 3 H pz 153 0.552708 8 H pz + 44 0.544400 3 H px 151 -0.544378 8 H px + 49 0.432437 3 H pz 156 -0.432874 8 H pz + 47 -0.426051 3 H px 154 0.426025 8 H px + 34 0.345200 2 H px 56 -0.338315 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.858038D+00 + MO Center= -2.6D-02, -9.4D-01, -2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476903 2 H s 52 1.477617 4 H s + 65 -1.330234 5 Li s 123 -1.328544 7 Li s + 35 -0.826685 2 H py 55 -0.824160 4 H py + 94 -0.687668 6 Li s 38 0.680660 2 H py + 58 0.679249 4 H py 6 -0.673622 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.862284D+00 + MO Center= 1.3D-02, -2.0D-01, 8.4D-05, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.602698 4 H px 36 0.582938 2 H pz + 34 0.512257 2 H px 56 -0.498006 4 H pz + 57 0.469033 4 H px 39 -0.453590 2 H pz + 37 -0.398914 2 H px 59 0.387703 4 H pz + 7 0.358969 1 Li px 9 -0.343905 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.882730D+00 + MO Center= 5.4D-02, 1.5D+00, 7.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.049217 1 Li s 102 -2.058273 6 Li s + 152 -0.843096 8 H py 45 0.808322 3 H py + 94 -0.762944 6 Li s 6 0.753582 1 Li s + 95 -0.733507 6 Li px 97 -0.713428 6 Li pz + 155 0.691362 8 H py 7 -0.685721 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.905840D+00 + MO Center= -4.3D-03, -1.1D+00, -3.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.727154 4 H py 35 0.718157 2 H py + 58 0.642545 4 H py 38 -0.634142 2 H py + 67 0.483785 5 Li py 125 -0.474233 7 Li py + 56 0.449475 4 H pz 73 0.450077 5 Li s + 131 -0.445946 7 Li s 34 -0.437204 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.948672D+00 + MO Center= -2.7D-02, -1.1D+00, -7.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.596213 1 Li s 34 0.590610 2 H px + 56 0.592516 4 H pz 36 -0.586355 2 H pz + 54 -0.567076 4 H px 94 0.562658 6 Li s + 37 -0.518903 2 H px 59 -0.520622 4 H pz + 39 0.515910 2 H pz 57 0.499098 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.327830D+00 + MO Center= -6.3D-02, 6.9D-01, 3.8D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.277027 7 Li s 65 3.186005 5 Li s + 118 1.171551 7 Li s 60 -1.138850 5 Li s + 119 -0.935023 7 Li s 61 0.908873 5 Li s + 144 0.828042 7 Li dyy 141 0.822823 7 Li dxx + 146 0.825673 7 Li dzz 83 -0.804436 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.337908D+00 + MO Center= 5.5D-02, -7.9D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.830470 6 Li s 6 2.754784 1 Li s + 65 -1.717728 5 Li s 123 -1.674668 7 Li s + 89 1.000045 6 Li s 1 -0.922187 1 Li s + 90 -0.790970 6 Li s 115 0.773225 6 Li dyy + 112 0.729195 6 Li dxx 117 0.729988 6 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.339753D+00 + MO Center= -6.6D-02, 8.6D-02, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.693384 5 Li s 123 2.612751 7 Li s + 6 1.877274 1 Li s 94 -1.690132 6 Li s + 60 -0.987127 5 Li s 118 -0.957586 7 Li s + 61 0.800760 5 Li s 119 0.776841 7 Li s + 1 -0.689992 1 Li s 86 -0.662878 5 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.397898D+00 + MO Center= -7.8D-03, -1.4D+00, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.129221 6 Li s 6 3.056489 1 Li s + 89 -1.135039 6 Li s 1 -1.117403 1 Li s + 90 0.914875 6 Li s 2 0.905339 1 Li s + 112 -0.806631 6 Li dxx 117 -0.806847 6 Li dzz + 24 -0.778558 1 Li dxx 29 -0.778444 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.547720D+00 + MO Center= 6.8D-02, 2.1D+00, 7.9D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.180792 3 H s 149 -1.180209 8 H s + 148 -1.128115 8 H s 41 1.121271 3 H s + 102 -1.118590 6 Li s 14 1.072417 1 Li s + 47 0.920678 3 H px 154 0.924156 8 H px + 49 0.906507 3 H pz 156 0.910469 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.787299D+00 + Vector 1 Occ=1.000000D+00 E=-1.787300D+00 MO Center= -1.7D+00, 6.9D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587171 7 Li s 119 0.436234 7 Li s + 118 0.587171 7 Li s 119 0.436235 7 Li s + 123 0.084031 7 Li s 144 -0.036767 7 Li dyy + 141 -0.036303 7 Li dxx 146 -0.036420 7 Li dzz + 73 0.028592 5 Li s 127 0.027168 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787154D+00 + Vector 2 Occ=1.000000D+00 E=-1.787155D+00 MO Center= 1.7D+00, 7.1D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587169 5 Li s 61 0.436226 5 Li s + 65 0.084037 5 Li s 86 -0.036830 5 Li dyy + 83 -0.036364 5 Li dxx 88 -0.036378 5 Li dzz + 131 0.028674 7 Li s 69 0.027192 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764793D+00 + Vector 3 Occ=1.000000D+00 E=-1.764790D+00 MO Center= 1.1D+00, -1.4D+00, 1.0D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.579766 6 Li s 90 0.428351 6 Li s + 89 0.579723 6 Li s 90 0.428320 6 Li s + 94 0.100725 6 Li s 1 0.093756 1 Li s + 2 0.069608 1 Li s 112 -0.043536 6 Li dxx + 117 -0.043485 6 Li dzz 115 -0.042652 6 Li dyy + 98 0.029175 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764487D+00 + Vector 4 Occ=1.000000D+00 E=-1.764485D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.579817 1 Li s 2 0.428144 1 Li s + 1 0.579774 1 Li s 2 0.428113 1 Li s + 6 0.100676 1 Li s 89 -0.093912 6 Li s + 90 -0.069027 6 Li s 24 -0.044661 1 Li dxx + 29 -0.044607 1 Li dzz 27 -0.042652 1 Li dyy + 10 0.031281 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.112876D-01 + Vector 5 Occ=1.000000D+00 E=-4.112965D-01 MO Center= 6.7D-02, 2.1D+00, 7.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243792 3 H s 148 0.242135 8 H s - 42 0.191762 3 H s 149 0.190887 8 H s - 40 0.176829 3 H s 147 0.176645 8 H s + 41 0.243791 3 H s 148 0.242136 8 H s + 42 0.191753 3 H s 149 0.190878 8 H s + 40 0.176833 3 H s 147 0.176650 8 H s + 14 -0.087670 1 Li s 73 0.086903 5 Li s + 131 0.086376 7 Li s 102 -0.081800 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.863590D-01 + Vector 6 Occ=1.000000D+00 E=-2.863490D-01 MO Center= -1.8D-02, -9.9D-01, -2.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.260351 2 H s 52 0.259342 4 H s - 6 0.178252 1 Li s 94 0.176837 6 Li s - 31 0.174819 2 H s 51 0.174382 4 H s + 32 0.260356 2 H s 52 0.259349 4 H s + 6 0.178247 1 Li s 94 0.176831 6 Li s + 31 0.174818 2 H s 51 0.174383 4 H s + 65 0.124349 5 Li s 123 0.124261 7 Li s + 30 0.116841 2 H s 50 0.116582 4 H s - Vector 7 Occ=1.000000D+00 E=-2.563740D-01 + Vector 7 Occ=1.000000D+00 E=-2.563614D-01 MO Center= -1.2D-02, -9.8D-01, -2.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.309256 2 H s 52 -0.309374 4 H s - 31 0.197017 2 H s 51 -0.197370 4 H s - 65 -0.157901 5 Li s 123 0.157506 7 Li s + 32 0.309269 2 H s 52 -0.309386 4 H s + 31 0.197016 2 H s 51 -0.197368 4 H s + 65 -0.157902 5 Li s 123 0.157510 7 Li s + 30 0.127978 2 H s 50 -0.128234 4 H s + 61 0.062219 5 Li s 119 -0.062043 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.593254D-01 + Vector 8 Occ=0.000000D+00 E=-1.593242D-01 MO Center= -2.5D-01, 1.6D+00, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.517253 7 Li s 69 -0.468971 5 Li s - 123 0.332973 7 Li s 65 -0.299960 5 Li s - 125 0.183461 7 Li py 67 -0.170247 5 Li py + 127 0.516995 7 Li s 69 -0.468787 5 Li s + 123 0.333001 7 Li s 65 -0.300010 5 Li s + 125 0.183456 7 Li py 67 -0.170252 5 Li py + 131 0.135789 7 Li s 73 -0.132447 5 Li s + 126 0.116516 7 Li pz 124 -0.112589 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.581997D-01 + Vector 9 Occ=0.000000D+00 E=-1.581989D-01 MO Center= 2.2D-01, 1.5D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.469753 5 Li s 127 0.414281 7 Li s - 65 0.307079 5 Li s 123 0.272449 7 Li s + 69 0.469390 5 Li s 127 0.413989 7 Li s + 65 0.307114 5 Li s 123 0.272509 7 Li s + 67 0.138100 5 Li py 68 -0.119764 5 Li pz + 125 0.117324 7 Li py 66 0.114695 5 Li px + 124 -0.107150 7 Li px 126 0.105643 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.446451D-01 + Vector 10 Occ=0.000000D+00 E=-1.446408D-01 MO Center= 8.7D-02, -8.0D-01, 8.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.373014 3 H s 150 -0.369741 8 H s - 98 -0.342652 6 Li s 10 0.314477 1 Li s - 94 -0.266253 6 Li s 6 0.264293 1 Li s - 102 -0.211690 6 Li s 14 0.186173 1 Li s + 43 0.373054 3 H s 150 -0.369769 8 H s + 98 -0.342124 6 Li s 10 0.314062 1 Li s + 94 -0.266265 6 Li s 6 0.264303 1 Li s + 102 -0.216415 6 Li s 14 0.190845 1 Li s + 114 -0.092409 6 Li dxz 26 0.091019 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.352424D-01 + Vector 11 Occ=0.000000D+00 E=-1.352405D-01 MO Center= -1.0D-01, -2.4D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.462920 6 Li s 10 0.449830 1 Li s - 33 -0.450818 2 H s 53 -0.450387 4 H s - 14 0.256775 1 Li s 102 0.252822 6 Li s - 6 0.218259 1 Li s 94 0.204955 6 Li s - 73 -0.198749 5 Li s 131 -0.198569 7 Li s + 98 0.462260 6 Li s 10 0.449204 1 Li s + 33 -0.450833 2 H s 53 -0.450409 4 H s + 14 0.258168 1 Li s 102 0.255050 6 Li s + 6 0.218361 1 Li s 94 0.205083 6 Li s + 73 -0.200861 5 Li s 131 -0.200498 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.105545D-01 + Vector 12 Occ=0.000000D+00 E=-1.105490D-01 MO Center= 2.9D-02, 1.1D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.187972 3 H s 150 -1.188604 8 H s - 98 1.006802 6 Li s 10 -0.994125 1 Li s - 14 -0.554040 1 Li s 102 0.506186 6 Li s - 70 -0.213605 5 Li px 130 -0.212495 7 Li pz - 128 -0.206978 7 Li px 72 -0.201551 5 Li pz + 43 1.187890 3 H s 150 -1.188576 8 H s + 98 1.006386 6 Li s 10 -0.993946 1 Li s + 14 -0.549656 1 Li s 102 0.502645 6 Li s + 70 -0.213792 5 Li px 130 -0.212681 7 Li pz + 128 -0.207098 7 Li px 72 -0.201666 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.048904D-01 - MO Center= -1.7D-03, 2.4D-01, -7.1D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.048835D-01 + MO Center= -1.6D-03, 2.4D-01, -7.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.358576 5 Li pz 128 -0.360334 7 Li px - 70 0.328644 5 Li px 130 -0.324667 7 Li pz + 128 -0.360653 7 Li px 72 0.358822 5 Li pz + 70 0.328933 5 Li px 130 -0.324869 7 Li pz + 99 0.139524 6 Li px 13 0.138243 1 Li pz + 11 -0.137550 1 Li px 101 -0.138088 6 Li pz + 68 0.091919 5 Li pz 124 -0.091742 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.045601D-01 + Vector 14 Occ=0.000000D+00 E=-1.045471D-01 MO Center= -3.1D-02, -1.3D+00, -3.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.336343 6 Li py 12 0.320318 1 Li py - 43 -0.253788 3 H s 127 0.235702 7 Li s - 69 0.232546 5 Li s 70 -0.197966 5 Li px - 130 -0.197447 7 Li pz 11 -0.194952 1 Li px - 13 -0.192807 1 Li pz 99 0.193019 6 Li px + 100 0.337536 6 Li py 12 0.321468 1 Li py + 43 -0.253858 3 H s 127 0.234002 7 Li s + 69 0.230860 5 Li s 70 -0.197784 5 Li px + 130 -0.197383 7 Li pz 11 -0.195386 1 Li px + 13 -0.193175 1 Li pz 99 0.193414 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.520253D-02 + Vector 15 Occ=0.000000D+00 E=-9.519033D-02 MO Center= -1.5D-01, 1.6D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.792506 5 Li s 14 0.761031 1 Li s - 131 -0.740267 7 Li s 102 0.678126 6 Li s - 129 -0.636178 7 Li py 33 -0.606639 2 H s - 71 -0.589583 5 Li py 53 -0.550257 4 H s - 69 0.365291 5 Li s 127 0.336116 7 Li s + 73 -0.801994 5 Li s 14 0.769189 1 Li s + 131 -0.747644 7 Li s 102 0.686505 6 Li s + 129 -0.637534 7 Li py 33 -0.608384 2 H s + 71 -0.591115 5 Li py 53 -0.552194 4 H s + 69 0.364316 5 Li s 127 0.335290 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.459908D-02 + Vector 16 Occ=0.000000D+00 E=-9.458258D-02 MO Center= 1.8D-01, -6.3D-01, -1.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.643375 4 H s 131 -0.616623 7 Li s - 33 0.590225 2 H s 73 0.541227 5 Li s - 71 -0.509131 5 Li py 129 0.457774 7 Li py - 72 -0.382249 5 Li pz 70 0.364309 5 Li px - 128 0.352750 7 Li px 127 0.350022 7 Li s + 53 -0.645609 4 H s 131 -0.639520 7 Li s + 33 0.592668 2 H s 73 0.563501 5 Li s + 71 -0.510192 5 Li py 129 0.459100 7 Li py + 72 -0.382945 5 Li pz 70 0.364938 5 Li px + 128 0.353457 7 Li px 127 0.350620 7 Li s - Vector 17 Occ=0.000000D+00 E=-7.519086D-02 + Vector 17 Occ=0.000000D+00 E=-7.513010D-02 MO Center= 6.3D-02, 1.3D+00, 7.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.176684 5 Li s 131 -4.176681 7 Li s - 14 3.827270 1 Li s 102 3.197226 6 Li s - 10 1.069052 1 Li s 98 1.038646 6 Li s - 75 0.689670 5 Li py 133 0.681670 7 Li py - 134 0.640498 7 Li pz 74 0.624724 5 Li px + 73 -4.142676 5 Li s 131 -4.144480 7 Li s + 14 3.791371 1 Li s 102 3.170817 6 Li s + 10 1.072134 1 Li s 98 1.042079 6 Li s + 75 0.687420 5 Li py 133 0.679778 7 Li py + 134 0.638481 7 Li pz 74 0.622547 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.113384D-02 - MO Center= -2.4D-02, -1.1D+00, -3.6D-02, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.109173D-02 + MO Center= -2.4D-02, -1.1D+00, -3.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.838817 5 Li s 131 -0.806356 7 Li s - 13 -0.608048 1 Li pz 101 -0.602219 6 Li pz - 11 0.598539 1 Li px 99 0.593832 6 Li px - 33 0.521229 2 H s 53 -0.519430 4 H s - 72 0.490721 5 Li pz 128 -0.479244 7 Li px + 73 0.871830 5 Li s 131 -0.837370 7 Li s + 13 -0.612263 1 Li pz 101 -0.606289 6 Li pz + 11 0.602677 1 Li px 99 0.597869 6 Li px + 33 0.529882 2 H s 53 -0.528065 4 H s + 72 0.491522 5 Li pz 128 -0.480030 7 Li px - Vector 19 Occ=0.000000D+00 E=-6.538490D-02 - MO Center= -1.7D-02, -1.2D-01, -1.6D-02, r^2= 3.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.529095D-02 + MO Center= -1.9D-02, -9.6D-02, -1.8D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.086802 8 H s 43 1.957697 3 H s - 98 -1.159967 6 Li s 10 1.113046 1 Li s - 100 -0.702814 6 Li py 12 0.686305 1 Li py - 128 0.687431 7 Li px 72 0.672895 5 Li pz - 70 0.630273 5 Li px 130 0.620404 7 Li pz + 150 -2.111995 8 H s 43 1.983152 3 H s + 98 -1.169621 6 Li s 10 1.121354 1 Li s + 100 -0.709669 6 Li py 12 0.692693 1 Li py + 128 0.693440 7 Li px 72 0.678767 5 Li pz + 70 0.636858 5 Li px 130 0.627000 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.102130D-02 - MO Center= -5.0D-02, -3.1D+00, -6.9D-02, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.080458D-02 + MO Center= -4.8D-02, -3.0D+00, -6.9D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.501196 1 Li s 102 4.489028 6 Li s - 73 -4.027702 5 Li s 131 -4.013138 7 Li s - 33 -1.424111 2 H s 53 -1.420355 4 H s - 69 0.853224 5 Li s 127 0.853430 7 Li s - 43 -0.748338 3 H s 150 -0.664623 8 H s + 14 4.770324 1 Li s 102 4.769891 6 Li s + 73 -4.302209 5 Li s 131 -4.279538 7 Li s + 33 -1.463617 2 H s 53 -1.459608 4 H s + 69 0.878960 5 Li s 127 0.879169 7 Li s + 43 -0.757365 3 H s 104 0.697210 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.043375D-02 - MO Center= 9.6D-02, -1.1D+00, 9.1D-02, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.038354D-02 + MO Center= 8.8D-02, -1.1D+00, 8.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.140573 6 Li pz 103 -1.129147 6 Li px - 17 -1.086890 1 Li pz 15 1.074680 1 Li px - 101 1.079532 6 Li pz 99 -1.067181 6 Li px - 13 -1.050809 1 Li pz 11 1.040523 1 Li px - 128 -0.701604 7 Li px 72 0.697981 5 Li pz + 105 1.118635 6 Li pz 103 -1.110738 6 Li px + 101 1.084341 6 Li pz 99 -1.074012 6 Li px + 17 -1.062929 1 Li pz 13 -1.054610 1 Li pz + 15 1.053280 1 Li px 11 1.046402 1 Li px + 72 0.702647 5 Li pz 128 -0.703848 7 Li px - Vector 22 Occ=0.000000D+00 E=-5.734711D-02 - MO Center= -5.4D-03, -8.3D-01, -9.0D-03, r^2= 2.8D+01 + Vector 22 Occ=0.000000D+00 E=-5.727952D-02 + MO Center= -8.0D-03, -8.0D-01, -9.9D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.376569 6 Li s 14 -5.578245 1 Li s - 150 3.136027 8 H s 43 -3.119588 3 H s - 103 -1.271797 6 Li px 105 -1.250598 6 Li pz - 15 -1.181105 1 Li px 17 -1.159887 1 Li pz - 12 1.055145 1 Li py 100 -0.998750 6 Li py + 102 6.530376 6 Li s 14 -5.691516 1 Li s + 150 3.392494 8 H s 43 -3.368058 3 H s + 103 -1.251195 6 Li px 105 -1.230879 6 Li pz + 15 -1.159410 1 Li px 17 -1.140938 1 Li pz + 12 1.059980 1 Li py 100 -0.999975 6 Li py - Vector 23 Occ=0.000000D+00 E=-5.724759D-02 - MO Center= -1.1D-01, 3.2D+00, -4.4D-03, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.682722D-02 + MO Center= -8.8D-02, 3.2D+00, 2.7D-03, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.543235 5 Li s 131 -1.483665 7 Li s - 133 -0.393323 7 Li py 75 0.382053 5 Li py - 65 -0.328587 5 Li s 123 0.329388 7 Li s - 129 -0.324806 7 Li py 71 0.318930 5 Li py - 127 0.292956 7 Li s 69 -0.281174 5 Li s + 73 2.151113 5 Li s 131 -2.107668 7 Li s + 129 -0.336405 7 Li py 65 -0.334156 5 Li s + 123 0.334981 7 Li s 71 0.331222 5 Li py + 127 0.316557 7 Li s 53 0.304870 4 H s + 17 0.302231 1 Li pz 69 -0.303167 5 Li s - Vector 24 Occ=0.000000D+00 E=-5.667611D-02 - MO Center= 2.9D-02, 6.9D-01, 2.8D-02, r^2= 3.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.652607D-02 + MO Center= 2.4D-02, 6.7D-01, 2.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.584562 6 Li s 14 -3.693113 1 Li s - 150 3.052238 8 H s 43 -2.951717 3 H s - 104 0.982246 6 Li py 16 -0.753062 1 Li py - 10 0.701408 1 Li s 72 -0.512098 5 Li pz - 128 -0.514627 7 Li px 98 -0.502877 6 Li s + 102 4.464059 6 Li s 14 -3.626026 1 Li s + 150 2.750468 8 H s 43 -2.654301 3 H s + 104 1.017513 6 Li py 10 0.797794 1 Li s + 16 -0.799136 1 Li py 98 -0.602901 6 Li s + 72 -0.501916 5 Li pz 128 -0.501418 7 Li px - Vector 25 Occ=0.000000D+00 E=-5.422139D-02 - MO Center= 9.2D-02, 1.7D+00, 3.0D-02, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.371113D-02 + MO Center= 8.0D-02, 1.7D+00, 2.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.969830 1 Li s 73 -6.102980 5 Li s - 131 -6.125722 7 Li s 102 6.049834 6 Li s - 10 1.832048 1 Li s 98 1.730928 6 Li s - 134 1.341402 7 Li pz 74 1.315403 5 Li px - 76 -1.292346 5 Li pz 132 -1.277558 7 Li px + 14 6.577639 1 Li s 73 -5.741457 5 Li s + 131 -5.767267 7 Li s 102 5.714277 6 Li s + 10 1.892065 1 Li s 98 1.790741 6 Li s + 134 1.276919 7 Li pz 74 1.251837 5 Li px + 76 -1.222744 5 Li pz 132 -1.209326 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.672873D-02 - MO Center= 1.4D-01, -2.9D+00, 1.2D-01, r^2= 4.9D+01 + Vector 26 Occ=0.000000D+00 E=-4.629006D-02 + MO Center= 9.2D-02, -2.9D+00, 7.4D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.497901 6 Li s 14 6.284174 1 Li s - 73 -6.287016 5 Li s 131 -6.263274 7 Li s - 33 -2.138478 2 H s 53 -2.134976 4 H s - 104 1.994936 6 Li py 16 1.957793 1 Li py - 98 1.640711 6 Li s 10 1.484410 1 Li s + 14 6.210419 1 Li s 102 6.145651 6 Li s + 73 -6.076464 5 Li s 131 -6.068019 7 Li s + 33 -2.160815 2 H s 53 -2.158914 4 H s + 16 1.929393 1 Li py 104 1.933482 6 Li py + 98 1.704900 6 Li s 10 1.524756 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.567031D-02 - MO Center= -1.0D-01, 1.9D-01, -9.6D-02, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.540101D-02 + MO Center= -1.1D-01, 1.7D-01, -1.0D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.796021 7 Li px 76 0.789003 5 Li pz - 74 0.627012 5 Li px 134 -0.622067 7 Li pz - 15 -0.427931 1 Li px 131 -0.424077 7 Li s - 17 0.416225 1 Li pz 73 0.417986 5 Li s - 103 0.340265 6 Li px 105 -0.321730 6 Li pz + 76 0.769532 5 Li pz 132 -0.768817 7 Li px + 74 0.613988 5 Li px 134 -0.616213 7 Li pz + 15 -0.444151 1 Li px 73 0.440501 5 Li s + 17 0.433205 1 Li pz 103 0.357233 6 Li px + 131 -0.349323 7 Li s 105 -0.341453 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.541273D-02 - MO Center= -1.2D-01, -5.8D-02, -1.2D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.477164D-02 + MO Center= -1.3D-01, -7.6D-02, -1.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.114667 6 Li s 73 -3.779237 5 Li s - 14 3.717558 1 Li s 131 -3.729792 7 Li s - 16 1.341134 1 Li py 104 1.312844 6 Li py - 150 -0.348045 8 H s 17 -0.290980 1 Li pz - 15 -0.285476 1 Li px 105 0.283869 6 Li pz + 102 4.366649 6 Li s 73 -3.900288 5 Li s + 131 -3.870870 7 Li s 14 3.723097 1 Li s + 16 1.330197 1 Li py 104 1.321466 6 Li py + 150 -0.334145 8 H s 10 -0.303939 1 Li s + 15 -0.304435 1 Li px 17 -0.299750 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.249767D-02 - MO Center= -2.7D-01, -1.1D+00, -2.7D-01, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.189166D-02 + MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.206576 6 Li s 14 -1.157594 1 Li s - 132 -0.880069 7 Li px 76 -0.873334 5 Li pz - 74 -0.775534 5 Li px 134 -0.766614 7 Li pz - 150 -0.765932 8 H s 15 0.706305 1 Li px - 43 0.695941 3 H s 17 0.689527 1 Li pz + 102 2.905703 6 Li s 14 -1.915315 1 Li s + 132 -0.888345 7 Li px 76 -0.879921 5 Li pz + 74 -0.793150 5 Li px 134 -0.781090 7 Li pz + 150 -0.759613 8 H s 43 0.693208 3 H s + 98 0.656804 6 Li s 100 0.597851 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.049337D-02 - MO Center= -3.7D-02, -1.8D+00, 1.5D-03, r^2= 5.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.010943D-02 + MO Center= -3.2D-02, -1.6D+00, -3.1D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.672651 5 Li s 131 -17.265851 7 Li s - 69 3.710133 5 Li s 127 -3.700812 7 Li s - 74 -2.840060 5 Li px 134 2.834852 7 Li pz - 33 2.806172 2 H s 53 -2.778781 4 H s - 76 2.766124 5 Li pz 132 -2.686128 7 Li px + 73 17.764181 5 Li s 131 -17.508176 7 Li s + 69 4.277304 5 Li s 127 -4.266207 7 Li s + 33 2.970073 2 H s 53 -2.951777 4 H s + 74 -2.701368 5 Li px 134 2.714492 7 Li pz + 76 2.609944 5 Li pz 132 -2.550825 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.962710D-02 - MO Center= 1.2D-01, 7.8D-01, 1.2D-01, r^2= 7.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.892171D-02 + MO Center= -4.5D-02, 8.7D-01, 2.8D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.647173 1 Li s 131 -15.818256 7 Li s - 73 -15.406856 5 Li s 102 14.918624 6 Li s - 133 3.435392 7 Li py 75 3.390464 5 Li py - 104 2.519199 6 Li py 16 2.486686 1 Li py - 134 2.005493 7 Li pz 74 1.898945 5 Li px + 14 16.336506 1 Li s 131 -15.382456 7 Li s + 73 -15.042101 5 Li s 102 14.429510 6 Li s + 133 3.414146 7 Li py 75 3.295008 5 Li py + 104 2.427651 6 Li py 16 2.412675 1 Li py + 134 1.926228 7 Li pz 74 1.873888 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.915829D-02 - MO Center= 2.8D-02, -3.9D-01, -3.0D-02, r^2= 5.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.875508D-02 + MO Center= 1.8D-01, -6.1D-01, -1.6D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.168070 5 Li s 131 -5.954985 7 Li s - 69 2.948118 5 Li s 127 -2.940960 7 Li s - 75 -2.461225 5 Li py 133 2.419792 7 Li py - 15 -1.379062 1 Li px 17 1.376428 1 Li pz - 105 1.270345 6 Li pz 103 -1.234110 6 Li px + 73 3.227385 5 Li s 131 -2.347268 7 Li s + 69 2.227776 5 Li s 127 -2.206068 7 Li s + 75 -2.119281 5 Li py 133 1.934047 7 Li py + 15 -0.948944 1 Li px 17 0.875807 1 Li pz + 105 0.845593 6 Li pz 11 -0.783006 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.786659D-02 - MO Center= 4.3D-02, -3.8D-01, 4.2D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.710360D-02 + MO Center= 2.4D-02, -4.0D-01, 2.4D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.343653 6 Li s 14 52.079197 1 Li s - 103 7.651444 6 Li px 15 7.558256 1 Li px - 105 7.505380 6 Li pz 17 7.460908 1 Li pz - 104 -4.988450 6 Li py 16 4.307764 1 Li py - 132 2.791731 7 Li px 76 2.761632 5 Li pz + 102 -52.577527 6 Li s 14 51.579973 1 Li s + 103 7.483120 6 Li px 15 7.422341 1 Li px + 17 7.333407 1 Li pz 105 7.341294 6 Li pz + 104 -5.045706 6 Li py 16 4.435091 1 Li py + 132 2.810252 7 Li px 76 2.775169 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.467347D-02 - MO Center= 1.4D-01, -1.8D+00, 1.5D-01, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.405400D-02 + MO Center= 8.2D-02, -1.8D+00, 8.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.729647 5 Li s 105 2.692318 6 Li pz - 103 -2.613611 6 Li px 131 -2.573044 7 Li s - 75 -2.351510 5 Li py 133 2.343264 7 Li py - 69 -2.137438 5 Li s 127 2.140018 7 Li s - 17 1.949687 1 Li pz 15 -1.919500 1 Li px + 73 5.203141 5 Li s 131 -5.095197 7 Li s + 105 2.852257 6 Li pz 75 -2.801341 5 Li py + 103 -2.803332 6 Li px 133 2.795264 7 Li py + 17 2.351079 1 Li pz 15 -2.335446 1 Li px + 69 -2.285077 5 Li s 127 2.291821 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.412488D-02 - MO Center= -1.8D-02, -1.5D+00, -1.3D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.312141D-02 + MO Center= -3.2D-02, -1.5D+00, 4.0D-03, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.906263 1 Li s 102 -15.533940 6 Li s - 15 4.753995 1 Li px 105 4.708980 6 Li pz - 103 4.639839 6 Li px 17 4.564438 1 Li pz - 16 -3.691644 1 Li py 104 3.527686 6 Li py - 132 -1.872946 7 Li px 134 -1.746934 7 Li pz + 14 17.847211 1 Li s 102 -17.376292 6 Li s + 15 5.187232 1 Li px 105 5.100623 6 Li pz + 103 4.756655 6 Li px 17 4.673644 1 Li pz + 16 -3.503868 1 Li py 104 3.346100 6 Li py + 132 -1.868869 7 Li px 134 -1.763296 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.363961D-02 - MO Center= 3.8D-01, 3.0D+00, 4.3D-01, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.295665D-02 + MO Center= -2.9D-02, -3.9D-01, -7.8D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.864921 5 Li s 131 -23.944319 7 Li s - 134 5.174240 7 Li pz 74 -5.091409 5 Li px - 75 -4.437817 5 Li py 17 4.394116 1 Li pz - 133 4.408258 7 Li py 15 -4.313071 1 Li px - 76 3.013014 5 Li pz 132 -2.981481 7 Li px + 17 4.931951 1 Li pz 15 -4.412436 1 Li px + 103 4.243368 6 Li px 105 -3.852957 6 Li pz + 74 -3.315970 5 Li px 134 3.099186 7 Li pz + 76 -2.915363 5 Li pz 132 2.801320 7 Li px + 73 1.660079 5 Li s 131 -1.625989 7 Li s - Vector 37 Occ=0.000000D+00 E=-2.359429D-02 - MO Center= -5.8D-01, -8.1D-03, -5.8D-01, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.211785D-02 + MO Center= -1.0D-01, 3.4D+00, -1.9D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.187145 7 Li s 73 8.092230 5 Li s - 103 -4.917107 6 Li px 105 4.867550 6 Li pz - 76 4.403694 5 Li pz 132 -4.393414 7 Li px - 17 -3.400541 1 Li pz 15 3.241045 1 Li px - 75 -1.423096 5 Li py 133 1.419597 7 Li py + 131 -25.125600 7 Li s 73 24.863241 5 Li s + 76 4.599014 5 Li pz 132 -4.587241 7 Li px + 134 4.474654 7 Li pz 75 -4.416537 5 Li py + 133 4.407218 7 Li py 74 -4.320576 5 Li px + 103 -2.950820 6 Li px 105 2.935094 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.148530D-02 - MO Center= -7.8D-02, -1.9D-01, -1.2D-01, r^2= 7.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.074970D-02 + MO Center= -5.8D-02, -1.3D-01, -1.0D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.422621 1 Li s 73 -22.640408 5 Li s - 131 -22.443297 7 Li s 102 20.750182 6 Li s - 16 4.995722 1 Li py 104 4.599024 6 Li py - 134 3.596936 7 Li pz 74 3.568485 5 Li px - 76 -3.326437 5 Li pz 132 -3.233151 7 Li px + 14 24.880544 1 Li s 73 -23.407639 5 Li s + 131 -23.056498 7 Li s 102 21.636098 6 Li s + 16 5.090313 1 Li py 104 4.730438 6 Li py + 74 3.592362 5 Li px 134 3.598206 7 Li pz + 76 -3.369625 5 Li pz 132 -3.252758 7 Li px - Vector 39 Occ=0.000000D+00 E=-1.802106D-02 - MO Center= -1.8D-02, 7.4D-01, -1.7D-02, r^2= 6.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.732577D-02 + MO Center= -1.6D-02, 5.9D-01, -1.7D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.103765 1 Li s 73 -6.450283 5 Li s - 131 -6.475690 7 Li s 69 -5.275059 5 Li s - 127 -5.250196 7 Li s 102 4.481564 6 Li s - 10 3.929933 1 Li s 98 3.097097 6 Li s - 130 2.165218 7 Li pz 70 2.129550 5 Li px + 14 5.999741 1 Li s 69 -5.266999 5 Li s + 127 -5.241400 7 Li s 131 -4.357411 7 Li s + 73 -4.331200 5 Li s 10 4.254081 1 Li s + 98 3.400392 6 Li s 102 2.337434 6 Li s + 130 2.178965 7 Li pz 70 2.144475 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.319630D-02 - MO Center= 2.7D-02, -1.5D+00, 8.5D-03, r^2= 5.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.255657D-02 + MO Center= 2.9D-02, -1.4D+00, 1.0D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.369602 1 Li s 73 -6.174833 5 Li s - 131 -6.078449 7 Li s 102 5.341032 6 Li s - 98 2.666513 6 Li s 10 2.517967 1 Li s - 69 -1.846569 5 Li s 100 1.850431 6 Li py - 127 -1.849270 7 Li s 12 1.782641 1 Li py + 14 6.870700 1 Li s 73 -5.752053 5 Li s + 131 -5.657292 7 Li s 102 5.022653 6 Li s + 98 2.601672 6 Li s 10 2.375149 1 Li s + 100 1.770644 6 Li py 12 1.693837 1 Li py + 69 -1.657166 5 Li s 127 -1.660609 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.134355D-02 - MO Center= -1.0D-03, -3.2D-01, -4.3D-03, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.119245D-02 + MO Center= -6.0D-03, -3.1D-01, -9.0D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -41.433382 6 Li s 14 41.008804 1 Li s - 98 -11.144120 6 Li s 10 11.088334 1 Li s - 103 5.707733 6 Li px 15 5.627698 1 Li px - 105 5.591916 6 Li pz 17 5.556106 1 Li pz - 104 -4.016164 6 Li py 11 3.916789 1 Li px + 102 -41.195126 6 Li s 14 40.721876 1 Li s + 98 -11.140279 6 Li s 10 11.068567 1 Li s + 103 5.647912 6 Li px 15 5.559929 1 Li px + 105 5.532358 6 Li pz 17 5.489863 1 Li pz + 104 -4.056296 6 Li py 11 3.910882 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.718094D-03 - MO Center= -5.3D-02, -6.1D-01, -5.4D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.294643D-03 + MO Center= -4.3D-02, -6.5D-01, -4.4D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.365455 6 Li s 33 3.189860 2 H s - 53 3.189196 4 H s 14 2.855176 1 Li s - 10 -2.704231 1 Li s 43 -1.485294 3 H s - 15 1.477681 1 Li px 17 1.455449 1 Li pz - 99 1.221414 6 Li px 101 1.204970 6 Li pz + 98 -3.349523 6 Li s 33 3.256664 2 H s + 53 3.257091 4 H s 14 2.884217 1 Li s + 10 -2.749439 1 Li s 15 1.482373 1 Li px + 43 -1.489244 3 H s 17 1.461456 1 Li pz + 99 1.202386 6 Li px 101 1.186814 6 Li pz - Vector 43 Occ=0.000000D+00 E= 3.718991D-03 - MO Center= 7.0D-02, -4.9D-01, 6.8D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.921994D-03 + MO Center= 7.6D-02, -4.9D-01, 7.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.324607 5 Li s 131 -2.282326 7 Li s - 17 1.118257 1 Li pz 15 -1.092676 1 Li px - 101 0.854125 6 Li pz 99 -0.845731 6 Li px - 76 0.718895 5 Li pz 132 -0.710571 7 Li px - 70 -0.691652 5 Li px 128 0.689092 7 Li px + 73 2.454432 5 Li s 131 -2.410237 7 Li s + 17 1.131918 1 Li pz 15 -1.107239 1 Li px + 101 0.861315 6 Li pz 99 -0.853501 6 Li px + 76 0.742493 5 Li pz 132 -0.733976 7 Li px + 70 -0.697296 5 Li px 130 0.691779 7 Li pz - Vector 44 Occ=0.000000D+00 E= 5.833429D-03 - MO Center= -1.6D-01, -1.1D-01, -1.5D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.994407D-03 + MO Center= -1.6D-01, -1.3D-01, -1.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.734166 5 Li s 131 -18.517746 7 Li s - 33 -4.597191 2 H s 53 4.618155 4 H s - 134 3.040059 7 Li pz 74 -3.015898 5 Li px - 76 2.917714 5 Li pz 132 -2.850587 7 Li px - 105 2.021619 6 Li pz 103 -1.980621 6 Li px + 73 18.569648 5 Li s 131 -18.400896 7 Li s + 33 -4.612738 2 H s 53 4.623313 4 H s + 134 3.017229 7 Li pz 74 -2.987187 5 Li px + 76 2.881358 5 Li pz 132 -2.822189 7 Li px + 105 2.013525 6 Li pz 103 -1.976043 6 Li px - Vector 45 Occ=0.000000D+00 E= 6.702375D-03 - MO Center= -6.7D-02, 1.0D+00, -7.5D-02, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 7.125619D-03 + MO Center= -6.9D-02, 1.1D+00, -7.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.006464 7 Li s 73 -9.722393 5 Li s - 14 9.449073 1 Li s 102 9.168768 6 Li s - 75 2.565065 5 Li py 133 2.567655 7 Li py - 43 2.243634 3 H s 150 2.003409 8 H s - 71 -1.785335 5 Li py 33 -1.773415 2 H s + 131 -10.155780 7 Li s 73 -9.968892 5 Li s + 14 9.718646 1 Li s 102 9.309998 6 Li s + 75 2.621623 5 Li py 133 2.614014 7 Li py + 43 2.223719 3 H s 150 1.986346 8 H s + 71 -1.777269 5 Li py 129 -1.771169 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.262215D-02 - MO Center= -1.1D-01, -6.8D-01, -1.0D-01, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.287868D-02 + MO Center= -1.3D-01, -4.7D-01, -1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.645762 6 Li s 73 -7.760624 5 Li s - 131 -7.663600 7 Li s 69 -5.312000 5 Li s - 127 -5.330797 7 Li s 14 3.302904 1 Li s - 98 3.196587 6 Li s 104 2.230586 6 Li py - 99 -2.103379 6 Li px 101 -2.058103 6 Li pz + 102 15.221556 6 Li s 73 -10.733446 5 Li s + 131 -10.592464 7 Li s 14 8.087119 1 Li s + 69 -7.115865 5 Li s 127 -7.130264 7 Li s + 98 2.815467 6 Li s 104 2.780325 6 Li py + 150 2.287660 8 H s 16 2.252283 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.301913D-02 - MO Center= 8.7D-02, -4.2D-01, 9.0D-02, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.326945D-02 + MO Center= 1.1D-01, -6.2D-01, 1.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.877417 1 Li s 73 -11.743903 5 Li s - 131 -11.606057 7 Li s 102 8.369752 6 Li s - 69 -7.113919 5 Li s 127 -7.110586 7 Li s - 10 3.593760 1 Li s 16 2.928276 1 Li py - 43 2.755973 3 H s 104 2.330239 6 Li py + 14 15.002285 1 Li s 73 -9.124638 5 Li s + 131 -9.022448 7 Li s 69 -5.371641 5 Li s + 127 -5.363604 7 Li s 102 4.535727 6 Li s + 10 3.958251 1 Li s 16 2.389469 1 Li py + 43 2.335028 3 H s 11 2.257924 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.363324D-02 - MO Center= -7.2D-03, 7.7D-01, 2.4D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 1.386800D-02 + MO Center= -7.6D-03, 7.7D-01, 2.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.279339 5 Li s 131 -5.286890 7 Li s - 69 2.313283 5 Li s 127 -2.271410 7 Li s - 133 2.151227 7 Li py 75 -2.138285 5 Li py - 72 1.804713 5 Li pz 130 1.811656 7 Li pz - 70 -1.790663 5 Li px 128 -1.771943 7 Li px + 73 5.041878 5 Li s 131 -5.061300 7 Li s + 69 2.329025 5 Li s 127 -2.294678 7 Li s + 133 2.140724 7 Li py 75 -2.125655 5 Li py + 72 1.800223 5 Li pz 130 1.807623 7 Li pz + 70 -1.784613 5 Li px 128 -1.768827 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.231370D-02 - MO Center= -7.2D-02, -4.0D-01, 9.3D-03, r^2= 4.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.248223D-02 + MO Center= -7.7D-02, -4.0D-01, 1.4D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.658116 7 Li s 73 23.275638 5 Li s - 127 3.685818 7 Li s 69 -3.635534 5 Li s - 133 3.535640 7 Li py 75 -3.505963 5 Li py - 134 3.487458 7 Li pz 74 -3.370706 5 Li px - 76 3.296844 5 Li pz 132 -3.302787 7 Li px + 131 -23.976168 7 Li s 73 23.556554 5 Li s + 127 3.683068 7 Li s 69 -3.623578 5 Li s + 133 3.588170 7 Li py 75 -3.552284 5 Li py + 134 3.535584 7 Li pz 74 -3.414174 5 Li px + 76 3.337764 5 Li pz 132 -3.348025 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.326858D-02 - MO Center= 1.9D-02, -8.1D-01, -8.9D-02, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 2.340822D-02 + MO Center= 2.4D-02, -8.4D-01, -9.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.765899 5 Li s 102 9.674940 6 Li s - 14 9.025482 1 Li s 131 -8.864062 7 Li s - 98 -5.594958 6 Li s 10 -5.257633 1 Li s - 53 5.065276 4 H s 33 4.994766 2 H s - 69 3.334683 5 Li s 127 3.198047 7 Li s + 73 -9.975288 5 Li s 102 9.842618 6 Li s + 14 9.180813 1 Li s 131 -8.975103 7 Li s + 98 -5.543248 6 Li s 10 -5.191140 1 Li s + 53 5.063778 4 H s 33 4.984762 2 H s + 69 3.256575 5 Li s 127 3.107568 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.163105D-02 - MO Center= -5.2D-02, -5.5D-01, -5.5D-02, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.173752D-02 + MO Center= -5.1D-02, -5.4D-01, -5.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.398556 1 Li s 102 -37.276324 6 Li s - 98 7.828080 6 Li s 10 -7.671890 1 Li s - 15 5.825994 1 Li px 17 5.734484 1 Li pz - 103 5.683779 6 Li px 105 5.586728 6 Li pz - 43 3.597104 3 H s 150 -3.407296 8 H s + 14 38.454188 1 Li s 102 -37.305929 6 Li s + 98 7.784142 6 Li s 10 -7.633494 1 Li s + 15 5.833643 1 Li px 17 5.742691 1 Li pz + 103 5.691579 6 Li px 105 5.595019 6 Li pz + 43 3.626671 3 H s 150 -3.435704 8 H s - Vector 52 Occ=0.000000D+00 E= 3.903713D-02 - MO Center= 4.6D-02, -1.5D+00, 4.0D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.910314D-02 + MO Center= 4.5D-02, -1.5D+00, 3.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.577591 6 Li s 73 -12.048864 5 Li s - 131 -12.047758 7 Li s 14 10.498330 1 Li s - 69 8.568755 5 Li s 127 8.550998 7 Li s - 98 -7.343505 6 Li s 10 -7.202371 1 Li s - 33 -3.229585 2 H s 53 -3.216594 4 H s + 102 14.724987 6 Li s 73 -12.214999 5 Li s + 131 -12.204879 7 Li s 14 10.679322 1 Li s + 69 8.561315 5 Li s 127 8.543203 7 Li s + 98 -7.350904 6 Li s 10 -7.218479 1 Li s + 33 -3.216027 2 H s 53 -3.202739 4 H s - Vector 53 Occ=0.000000D+00 E= 4.240533D-02 - MO Center= -9.1D-02, 1.0D+00, -7.6D-02, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.247043D-02 + MO Center= -9.0D-02, 9.9D-01, -7.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.608540 1 Li s 102 -28.422134 6 Li s - 43 -5.434536 3 H s 10 -5.105231 1 Li s - 150 5.002015 8 H s 15 4.072792 1 Li px - 17 4.030876 1 Li pz 103 3.900489 6 Li px - 98 3.874873 6 Li s 105 3.820378 6 Li pz + 14 29.922112 1 Li s 102 -28.780600 6 Li s + 43 -5.416554 3 H s 10 -5.113601 1 Li s + 150 4.993285 8 H s 15 4.119350 1 Li px + 17 4.076782 1 Li pz 103 3.952453 6 Li px + 98 3.913685 6 Li s 105 3.871779 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.590192D-02 + Vector 54 Occ=0.000000D+00 E= 4.601734D-02 MO Center= 3.2D-01, -2.8D-01, 3.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.215934 6 Li pz 103 -2.141642 6 Li px - 101 -1.971327 6 Li pz 99 1.948679 6 Li px - 15 1.669931 1 Li px 17 -1.659901 1 Li pz - 128 1.484062 7 Li px 72 -1.453817 5 Li pz - 74 1.430840 5 Li px 134 -1.409447 7 Li pz + 105 -2.239683 6 Li pz 103 2.165230 6 Li px + 101 1.975438 6 Li pz 99 -1.952631 6 Li px + 15 -1.678074 1 Li px 17 1.668168 1 Li pz + 128 -1.486512 7 Li px 72 1.455973 5 Li pz + 74 -1.439141 5 Li px 132 1.410668 7 Li px - Vector 55 Occ=0.000000D+00 E= 4.909889D-02 - MO Center= -3.8D-01, -1.2D+00, -3.8D-01, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 4.916711D-02 + MO Center= -3.9D-01, -1.2D+00, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.434585 7 Li s 69 4.399819 5 Li s - 73 -2.524062 5 Li s 131 2.497000 7 Li s - 13 1.956178 1 Li pz 11 -1.917160 1 Li px - 71 -1.853937 5 Li py 129 1.845846 7 Li py - 15 1.453241 1 Li px 17 -1.446098 1 Li pz + 127 -4.443182 7 Li s 69 4.409129 5 Li s + 73 -2.645307 5 Li s 131 2.614560 7 Li s + 13 1.960121 1 Li pz 11 -1.921004 1 Li px + 71 -1.855916 5 Li py 129 1.847699 7 Li py + 15 1.480301 1 Li px 17 -1.472765 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.028085D-02 - MO Center= -2.9D-02, -1.0D+00, -4.7D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.042703D-02 + MO Center= -2.8D-02, -1.0D+00, -4.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.012676 6 Li s 14 -3.397744 1 Li s - 12 -2.558789 1 Li py 100 2.503330 6 Li py - 10 -2.302431 1 Li s 98 2.056591 6 Li s - 16 2.038536 1 Li py 104 -1.828088 6 Li py - 103 -1.603062 6 Li px 105 -1.567435 6 Li pz + 102 4.081325 6 Li s 14 -3.470435 1 Li s + 12 -2.560708 1 Li py 100 2.505233 6 Li py + 10 -2.297216 1 Li s 16 2.060829 1 Li py + 98 2.051588 6 Li s 104 -1.850005 6 Li py + 103 -1.628522 6 Li px 105 -1.592324 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.148693D-02 - MO Center= -5.8D-03, -5.0D-02, -8.0D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.164228D-02 + MO Center= -4.3D-03, -4.5D-02, -9.1D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.083559 7 Li s 73 9.809889 5 Li s - 53 4.464865 4 H s 127 4.414988 7 Li s - 33 -3.337097 2 H s 69 -3.194786 5 Li s - 134 1.978286 7 Li pz 132 -1.879730 7 Li px - 74 -1.822197 5 Li px 76 1.785437 5 Li pz + 131 -10.203869 7 Li s 73 9.831960 5 Li s + 53 4.587583 4 H s 127 4.539987 7 Li s + 33 -3.176348 2 H s 69 -3.034217 5 Li s + 134 2.009390 7 Li pz 132 -1.907702 7 Li px + 74 -1.817927 5 Li px 76 1.783017 5 Li pz - Vector 58 Occ=0.000000D+00 E= 7.194003D-02 - MO Center= 1.9D-03, -1.7D-01, 1.2D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.201099D-02 + MO Center= 6.8D-04, -1.7D-01, 1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.570942 1 Li s 98 5.495519 6 Li s - 33 -4.577659 2 H s 69 -4.578472 5 Li s - 53 -3.419748 4 H s 127 -3.431679 7 Li s - 73 2.726136 5 Li s 43 2.004572 3 H s - 100 2.008903 6 Li py 12 1.977722 1 Li py + 10 5.541152 1 Li s 98 5.473225 6 Li s + 33 -4.694938 2 H s 69 -4.695032 5 Li s + 127 -3.276256 7 Li s 53 -3.258959 4 H s + 73 3.123455 5 Li s 43 1.993932 3 H s + 100 2.000388 6 Li py 12 1.968028 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.471530D-02 - MO Center= -6.8D-02, -5.5D-01, -7.4D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.476588D-02 + MO Center= -6.7D-02, -5.5D-01, -7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.989974 6 Li s 14 17.354653 1 Li s - 10 9.313438 1 Li s 98 -9.250111 6 Li s - 11 3.267564 1 Li px 13 3.220106 1 Li pz - 99 3.167826 6 Li px 101 3.122155 6 Li pz - 103 2.353310 6 Li px 105 2.311922 6 Li pz + 102 -17.990489 6 Li s 14 17.377127 1 Li s + 10 9.318727 1 Li s 98 -9.252154 6 Li s + 11 3.271183 1 Li px 13 3.223519 1 Li pz + 99 3.172263 6 Li px 101 3.126428 6 Li pz + 103 2.349106 6 Li px 105 2.307327 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.777607D-02 - MO Center= 3.4D-02, -4.7D-01, 9.5D-03, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.786333D-02 + MO Center= 3.3D-02, -4.7D-01, 8.6D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.526350 1 Li s 131 -6.794521 7 Li s - 73 -6.726124 5 Li s 69 -5.884286 5 Li s - 127 -5.830427 7 Li s 102 5.699182 6 Li s - 53 5.350704 4 H s 33 5.314429 2 H s - 71 1.904507 5 Li py 129 1.868519 7 Li py + 14 8.492211 1 Li s 131 -6.806933 7 Li s + 73 -6.736073 5 Li s 69 -5.892570 5 Li s + 127 -5.838430 7 Li s 102 5.758627 6 Li s + 53 5.352672 4 H s 33 5.316253 2 H s + 71 1.906642 5 Li py 129 1.870571 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.333936D-01 - MO Center= -1.7D-02, -3.6D-01, -1.5D-02, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 1.334382D-01 + MO Center= -1.7D-02, -3.5D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.103324 5 Li s 127 1.099472 7 Li s - 94 -0.955700 6 Li s 6 -0.948181 1 Li s - 85 -0.871227 5 Li dxz 143 -0.872288 7 Li dxz - 65 -0.860918 5 Li s 123 -0.863953 7 Li s - 14 0.757063 1 Li s 73 -0.755611 5 Li s + 69 1.106859 5 Li s 127 1.102987 7 Li s + 94 -0.955936 6 Li s 6 -0.948309 1 Li s + 85 -0.871142 5 Li dxz 143 -0.872188 7 Li dxz + 65 -0.861977 5 Li s 123 -0.865010 7 Li s + 14 0.781797 1 Li s 73 -0.775833 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.390569D-01 + Vector 62 Occ=0.000000D+00 E= 1.390552D-01 MO Center= 4.7D-02, 3.3D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.924586 7 Li dxy 87 0.910403 5 Li dyz - 33 0.722329 2 H s 53 -0.720665 4 H s - 84 0.672924 5 Li dxy 145 -0.661400 7 Li dyz - 97 -0.270474 6 Li pz 88 0.267576 5 Li dzz - 95 0.265973 6 Li px 141 -0.260412 7 Li dxx + 142 -0.924449 7 Li dxy 87 0.910257 5 Li dyz + 33 0.721115 2 H s 53 -0.719485 4 H s + 84 0.673209 5 Li dxy 145 -0.661689 7 Li dyz + 97 -0.270379 6 Li pz 88 0.267516 5 Li dzz + 95 0.265886 6 Li px 141 -0.260355 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.472511D-01 + Vector 63 Occ=0.000000D+00 E= 1.472524D-01 MO Center= -9.5D-02, 1.1D-01, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.503320 2 H s 53 -3.485182 4 H s - 127 -0.782609 7 Li s 69 0.777696 5 Li s - 145 0.748544 7 Li dyz 84 -0.731801 5 Li dxy - 73 -0.700525 5 Li s 131 0.687524 7 Li s - 85 -0.621075 5 Li dxz 143 0.616799 7 Li dxz + 33 3.503585 2 H s 53 -3.485497 4 H s + 127 -0.783315 7 Li s 69 0.778381 5 Li s + 145 0.748321 7 Li dyz 84 -0.731569 5 Li dxy + 73 -0.700892 5 Li s 131 0.687905 7 Li s + 85 -0.621221 5 Li dxz 143 0.616964 7 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.504169D-01 + Vector 64 Occ=0.000000D+00 E= 1.504278D-01 MO Center= -3.1D-02, -2.7D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.479635 1 Li s 102 -2.395169 6 Li s - 150 -1.414396 8 H s 43 1.261933 3 H s - 149 -0.917359 8 H s 42 0.856897 3 H s - 10 0.623841 1 Li s 27 -0.605259 1 Li dyy - 115 0.570292 6 Li dyy 84 0.564973 5 Li dxy + 14 2.480755 1 Li s 102 -2.394567 6 Li s + 150 -1.414684 8 H s 43 1.262169 3 H s + 149 -0.917536 8 H s 42 0.857038 3 H s + 10 0.624078 1 Li s 27 -0.605317 1 Li dyy + 115 0.570335 6 Li dyy 84 0.564957 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.591870D-01 + Vector 65 Occ=0.000000D+00 E= 1.591853D-01 MO Center= -2.4D-02, -3.9D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.502298 6 Li dyz 28 -0.497499 1 Li dyz - 113 -0.496154 6 Li dxy 25 0.486140 1 Li dxy - 141 0.472639 7 Li dxx 83 0.468494 5 Li dxx - 88 -0.469260 5 Li dzz 146 -0.470425 7 Li dzz - 9 0.428683 1 Li pz 7 -0.420967 1 Li px + 116 0.502232 6 Li dyz 28 -0.497465 1 Li dyz + 113 -0.496086 6 Li dxy 25 0.486108 1 Li dxy + 141 0.472709 7 Li dxx 83 0.468530 5 Li dxx + 88 -0.469327 5 Li dzz 146 -0.470460 7 Li dzz + 9 0.428545 1 Li pz 7 -0.420839 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.779521D-01 + Vector 66 Occ=0.000000D+00 E= 1.779460D-01 MO Center= 2.4D-02, -6.6D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.034901 5 Li s 131 -1.032952 7 Li s - 33 0.906536 2 H s 53 -0.908396 4 H s - 86 -0.695484 5 Li dyy 144 0.687285 7 Li dyy - 145 0.660870 7 Li dyz 84 -0.633490 5 Li dxy - 32 -0.557581 2 H s 52 0.548510 4 H s + 73 1.037190 5 Li s 131 -1.035199 7 Li s + 33 0.906658 2 H s 53 -0.908602 4 H s + 86 -0.695341 5 Li dyy 144 0.687175 7 Li dyy + 145 0.660715 7 Li dyz 84 -0.633391 5 Li dxy + 32 -0.557520 2 H s 52 0.548545 4 H s - Vector 67 Occ=0.000000D+00 E= 1.813405D-01 + Vector 67 Occ=0.000000D+00 E= 1.813520D-01 MO Center= -1.4D-02, -3.5D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.605465 5 Li s 127 3.605750 7 Li s - 10 -2.559617 1 Li s 98 -2.361253 6 Li s - 12 -1.166000 1 Li py 100 -1.147532 6 Li py - 53 -1.071856 4 H s 33 -1.063047 2 H s - 43 -0.944614 3 H s 130 -0.788194 7 Li pz + 69 3.606191 5 Li s 127 3.606432 7 Li s + 10 -2.559175 1 Li s 98 -2.361238 6 Li s + 12 -1.166371 1 Li py 100 -1.147994 6 Li py + 53 -1.071929 4 H s 33 -1.063212 2 H s + 43 -0.945463 3 H s 130 -0.788479 7 Li pz - Vector 68 Occ=0.000000D+00 E= 2.088298D-01 - MO Center= -4.9D-02, 2.4D-01, -9.7D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.088459D-01 + MO Center= -4.9D-02, 2.4D-01, -9.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.516500 2 H s 53 -2.472907 4 H s - 73 -1.972564 5 Li s 131 1.895423 7 Li s - 127 1.845190 7 Li s 69 -1.745754 5 Li s - 143 -1.334662 7 Li dxz 85 1.315111 5 Li dxz - 130 -1.085834 7 Li pz 128 1.065769 7 Li px + 33 2.516512 2 H s 53 -2.473034 4 H s + 73 -1.964117 5 Li s 131 1.886732 7 Li s + 127 1.845745 7 Li s 69 -1.746441 5 Li s + 143 -1.334620 7 Li dxz 85 1.315107 5 Li dxz + 130 -1.086218 7 Li pz 128 1.066208 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.151550D-01 + Vector 69 Occ=0.000000D+00 E= 2.151795D-01 MO Center= 7.3D-02, -9.1D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.764735 1 Li s 98 3.688184 6 Li s - 69 -2.580894 5 Li s 127 -2.515325 7 Li s - 32 -2.358436 2 H s 52 -2.357141 4 H s - 14 -1.644746 1 Li s 131 1.417368 7 Li s - 73 1.308227 5 Li s 102 -1.162607 6 Li s + 10 3.767995 1 Li s 98 3.691786 6 Li s + 69 -2.583731 5 Li s 127 -2.518325 7 Li s + 32 -2.358617 2 H s 52 -2.357389 4 H s + 14 -1.653456 1 Li s 131 1.428836 7 Li s + 73 1.320830 5 Li s 102 -1.178062 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.208749D-01 - MO Center= -4.9D-02, -6.7D-01, -3.9D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.208727D-01 + MO Center= -4.9D-02, -6.7D-01, -4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.611089 6 Li s 14 3.456995 1 Li s - 98 1.436141 6 Li s 7 -1.428510 1 Li px - 95 -1.428822 6 Li px 97 -1.411655 6 Li pz - 9 -1.394568 1 Li pz 10 -1.055139 1 Li s - 142 0.896194 7 Li dxy 87 0.888296 5 Li dyz + 102 -3.610775 6 Li s 14 3.456374 1 Li s + 98 1.437345 6 Li s 7 -1.427520 1 Li px + 95 -1.428137 6 Li px 97 -1.410692 6 Li pz + 9 -1.394038 1 Li pz 10 -1.056744 1 Li s + 142 0.896655 7 Li dxy 87 0.888751 5 Li dyz - Vector 71 Occ=0.000000D+00 E= 2.210426D-01 - MO Center= -6.4D-02, -1.1D+00, -8.0D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 2.210479D-01 + MO Center= -6.5D-02, -1.1D+00, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.908039 1 Li dzz 112 -0.877075 6 Li dxx - 24 -0.824975 1 Li dxx 117 0.786939 6 Li dzz - 28 -0.419269 1 Li dyz 25 0.357016 1 Li dxy - 113 -0.346595 6 Li dxy 83 -0.329023 5 Li dxx - 88 0.322795 5 Li dzz 116 0.302186 6 Li dyz + 29 -0.906246 1 Li dzz 112 0.875339 6 Li dxx + 24 0.826900 1 Li dxx 117 -0.788973 6 Li dzz + 28 0.418117 1 Li dyz 25 -0.358204 1 Li dxy + 113 0.345799 6 Li dxy 83 0.328130 5 Li dxx + 88 -0.321982 5 Li dzz 116 -0.303080 6 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.265596D-01 - MO Center= 2.2D-05, -2.3D-01, -5.5D-03, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.265607D-01 + MO Center= 1.5D-05, -2.3D-01, -5.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.040832 2 H s 53 4.016957 4 H s - 32 2.156573 2 H s 52 2.154878 4 H s - 14 2.102880 1 Li s 69 -2.003215 5 Li s - 127 -2.006088 7 Li s 73 -1.659861 5 Li s - 131 -1.650427 7 Li s 98 -1.634821 6 Li s + 33 4.040911 2 H s 53 4.017104 4 H s + 32 2.155869 2 H s 52 2.154151 4 H s + 14 2.102841 1 Li s 69 -2.003773 5 Li s + 127 -2.006644 7 Li s 73 -1.659584 5 Li s + 131 -1.650028 7 Li s 98 -1.634480 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.335159D-01 + Vector 73 Occ=0.000000D+00 E= 2.335199D-01 MO Center= -7.4D-02, -4.1D-01, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.604677 1 Li s 98 -2.025799 6 Li s - 102 -1.753836 6 Li s 14 1.224153 1 Li s - 149 0.980614 8 H s 11 0.935906 1 Li px - 13 0.921963 1 Li pz 42 -0.868392 3 H s - 99 0.840399 6 Li px 101 0.827440 6 Li pz + 10 2.604381 1 Li s 98 -2.025032 6 Li s + 102 -1.754488 6 Li s 14 1.223052 1 Li s + 149 0.981175 8 H s 11 0.936398 1 Li px + 13 0.922441 1 Li pz 42 -0.869100 3 H s + 99 0.840778 6 Li px 101 0.827811 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.574777D-01 - MO Center= -2.7D-02, -2.5D-01, -3.3D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.574899D-01 + MO Center= -2.7D-02, -2.5D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.437016 2 H s 53 2.413906 4 H s - 98 -0.980705 6 Li s 10 -0.909011 1 Li s - 42 0.913019 3 H s 69 -0.782519 5 Li s - 85 0.782115 5 Li dxz 127 -0.785309 7 Li s - 143 0.771522 7 Li dxz 14 0.715317 1 Li s + 33 2.437202 2 H s 53 2.414119 4 H s + 98 -0.979216 6 Li s 42 0.913149 3 H s + 10 -0.907337 1 Li s 69 -0.784647 5 Li s + 127 -0.787422 7 Li s 85 0.782320 5 Li dxz + 143 0.771731 7 Li dxz 14 0.714852 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.852346D-01 - MO Center= 1.7D-02, 9.8D-02, 5.6D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.852522D-01 + MO Center= 1.7D-02, 9.7D-02, 5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.834828 1 Li s 131 -3.698770 7 Li s - 73 -3.589900 5 Li s 32 -3.268161 2 H s - 52 -3.211130 4 H s 102 2.923981 6 Li s - 127 2.422150 7 Li s 69 2.310056 5 Li s - 123 2.183690 7 Li s 65 2.130461 5 Li s + 14 3.844952 1 Li s 131 -3.708410 7 Li s + 73 -3.598841 5 Li s 32 -3.268927 2 H s + 52 -3.211492 4 H s 102 2.932554 6 Li s + 127 2.423159 7 Li s 69 2.310472 5 Li s + 123 2.182776 7 Li s 65 2.129224 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.891852D-01 + Vector 76 Occ=0.000000D+00 E= 2.891936D-01 MO Center= 6.1D-02, -6.7D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.228173 5 Li s 131 -5.091262 7 Li s - 69 -3.875488 5 Li s 127 3.797369 7 Li s - 52 3.175336 4 H s 32 -3.099520 2 H s - 65 -2.461956 5 Li s 123 2.402087 7 Li s - 67 2.239697 5 Li py 125 -2.174475 7 Li py + 73 5.232537 5 Li s 131 -5.094443 7 Li s + 69 -3.876332 5 Li s 127 3.797749 7 Li s + 52 3.170834 4 H s 32 -3.094430 2 H s + 65 -2.458502 5 Li s 123 2.398293 7 Li s + 67 2.237320 5 Li py 125 -2.171771 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.060661D-01 - MO Center= 6.4D-03, -9.3D-02, 4.1D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.060735D-01 + MO Center= 6.3D-03, -9.2D-02, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.381254 7 Li s 73 -4.305998 5 Li s - 32 4.006249 2 H s 52 -3.977985 4 H s - 123 -2.139492 7 Li s 65 2.098660 5 Li s - 125 1.820703 7 Li py 67 -1.800921 5 Li py - 33 1.170103 2 H s 53 -1.152492 4 H s + 131 4.386612 7 Li s 73 -4.311662 5 Li s + 32 4.010907 2 H s 52 -3.982646 4 H s + 123 -2.142651 7 Li s 65 2.101891 5 Li s + 125 1.823342 7 Li py 67 -1.803616 5 Li py + 33 1.172840 2 H s 53 -1.155260 4 H s - Vector 78 Occ=0.000000D+00 E= 3.088714D-01 + Vector 78 Occ=0.000000D+00 E= 3.088683D-01 MO Center= -3.4D-02, -3.9D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.845000 6 Li s 10 5.808565 1 Li s - 14 -3.033049 1 Li s 102 2.178601 6 Li s - 7 1.362575 1 Li px 9 1.357548 1 Li pz - 94 -1.330287 6 Li s 95 1.301618 6 Li px - 6 1.292988 1 Li s 97 1.277589 6 Li pz + 98 -5.843888 6 Li s 10 5.807878 1 Li s + 14 -3.029813 1 Li s 102 2.177419 6 Li s + 7 1.361247 1 Li px 9 1.356138 1 Li pz + 94 -1.329003 6 Li s 95 1.300645 6 Li px + 6 1.291899 1 Li s 97 1.276527 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.195735D-01 - MO Center= -4.5D-04, 1.1D+00, -4.0D-03, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.195940D-01 + MO Center= -6.0D-04, 1.1D+00, -3.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.519514 5 Li s 102 -3.469681 6 Li s - 131 3.407989 7 Li s 14 -3.030486 1 Li s - 43 -1.602988 3 H s 149 1.498811 8 H s - 42 1.484922 3 H s 150 -1.450328 8 H s - 10 -1.424545 1 Li s 127 1.177396 7 Li s + 73 3.523900 5 Li s 102 -3.469844 6 Li s + 131 3.412489 7 Li s 14 -3.038664 1 Li s + 43 -1.603767 3 H s 149 1.499029 8 H s + 42 1.485135 3 H s 150 -1.450930 8 H s + 10 -1.421726 1 Li s 127 1.177942 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.204921D-01 + Vector 80 Occ=0.000000D+00 E= 3.204829D-01 MO Center= -1.0D-01, -7.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.191873 1 Li dxy 28 -1.160262 1 Li dyz - 116 1.062677 6 Li dyz 113 -1.008356 6 Li dxy - 84 -0.859672 5 Li dxy 145 0.800592 7 Li dyz - 142 0.773737 7 Li dxy 87 -0.745620 5 Li dyz - 11 0.672172 1 Li px 29 -0.653665 1 Li dzz + 25 1.191778 1 Li dxy 28 -1.159669 1 Li dyz + 116 1.062813 6 Li dyz 113 -1.008312 6 Li dxy + 84 -0.859895 5 Li dxy 145 0.799976 7 Li dyz + 142 0.774165 7 Li dxy 87 -0.745252 5 Li dyz + 11 0.672692 1 Li px 29 -0.654376 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.349117D-01 + Vector 81 Occ=0.000000D+00 E= 3.349364D-01 MO Center= 1.3D-02, -9.3D-01, 5.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.061820 6 Li s 14 17.852987 1 Li s - 10 -3.500930 1 Li s 98 3.468868 6 Li s - 95 -2.898090 6 Li px 7 -2.879785 1 Li px - 9 -2.836565 1 Li pz 97 -2.847900 6 Li pz - 26 -2.707709 1 Li dxz 114 2.697275 6 Li dxz + 102 -18.068556 6 Li s 14 17.858502 1 Li s + 10 -3.501428 1 Li s 98 3.468959 6 Li s + 95 -2.897257 6 Li px 7 -2.878900 1 Li px + 9 -2.835652 1 Li pz 97 -2.847064 6 Li pz + 26 -2.707936 1 Li dxz 114 2.697593 6 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.412847D-01 + Vector 82 Occ=0.000000D+00 E= 3.413014D-01 MO Center= -2.7D-02, 1.5D+00, -5.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.251484 1 Li s 69 -4.001990 5 Li s - 127 -4.005483 7 Li s 73 -2.770094 5 Li s - 131 -2.730973 7 Li s 43 2.356274 3 H s - 65 -2.336099 5 Li s 123 -2.345880 7 Li s - 150 2.046562 8 H s 102 1.829477 6 Li s + 14 4.258721 1 Li s 69 -4.002781 5 Li s + 127 -4.006361 7 Li s 73 -2.775920 5 Li s + 131 -2.736562 7 Li s 43 2.357353 3 H s + 65 -2.336157 5 Li s 123 -2.346065 7 Li s + 150 2.047648 8 H s 102 1.833863 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.466498D-01 - MO Center= 1.2D-02, 4.8D-01, 9.0D-03, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.466565D-01 + MO Center= 1.2D-02, 4.8D-01, 8.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.308969 5 Li s 131 -5.328001 7 Li s - 32 2.669139 2 H s 52 -2.654297 4 H s - 86 1.852492 5 Li dyy 144 -1.849850 7 Li dyy - 65 -1.626916 5 Li s 123 1.613126 7 Li s - 33 1.545685 2 H s 53 -1.514859 4 H s + 73 5.313905 5 Li s 131 -5.333012 7 Li s + 32 2.667167 2 H s 52 -2.652349 4 H s + 86 1.852337 5 Li dyy 144 -1.849588 7 Li dyy + 65 -1.627960 5 Li s 123 1.614025 7 Li s + 33 1.545456 2 H s 53 -1.514776 4 H s - Vector 84 Occ=0.000000D+00 E= 3.670353D-01 + Vector 84 Occ=0.000000D+00 E= 3.670570D-01 MO Center= 3.1D-01, -1.2D+00, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.570183 6 Li s 14 -11.010525 1 Li s - 104 1.480006 6 Li py 103 -1.446901 6 Li px - 105 -1.414092 6 Li pz 94 -1.366464 6 Li s - 15 -1.293674 1 Li px 17 -1.277445 1 Li pz - 16 -1.077990 1 Li py 11 -0.888018 1 Li px + 102 12.590172 6 Li s 14 -11.027371 1 Li s + 104 1.482834 6 Li py 103 -1.448754 6 Li px + 105 -1.415891 6 Li pz 94 -1.369725 6 Li s + 15 -1.295358 1 Li px 17 -1.279117 1 Li pz + 16 -1.080137 1 Li py 11 -0.888362 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.684203D-01 + Vector 85 Occ=0.000000D+00 E= 3.684381D-01 MO Center= -3.8D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.758861 1 Li s 73 -5.546894 5 Li s - 131 -5.552417 7 Li s 102 4.043218 6 Li s - 10 -3.643032 1 Li s 98 -3.436501 6 Li s - 6 -3.170708 1 Li s 69 3.129216 5 Li s - 127 3.130837 7 Li s 94 -2.824086 6 Li s + 14 7.769016 1 Li s 73 -5.553840 5 Li s + 131 -5.558997 7 Li s 102 4.046927 6 Li s + 10 -3.642731 1 Li s 98 -3.435882 6 Li s + 6 -3.171466 1 Li s 69 3.127591 5 Li s + 127 3.129163 7 Li s 94 -2.823922 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.787301D-01 + Vector 86 Occ=0.000000D+00 E= 3.787521D-01 MO Center= -2.7D-02, 3.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.816257 5 Li s 131 -5.780558 7 Li s - 123 1.370492 7 Li s 65 -1.342776 5 Li s - 127 1.205221 7 Li s 69 -1.154802 5 Li s - 75 -1.126902 5 Li py 133 1.115262 7 Li py - 144 -0.866915 7 Li dyy 86 0.845407 5 Li dyy + 73 5.824747 5 Li s 131 -5.788810 7 Li s + 123 1.370428 7 Li s 65 -1.342700 5 Li s + 127 1.205765 7 Li s 69 -1.155441 5 Li s + 75 -1.129131 5 Li py 133 1.117444 7 Li py + 144 -0.867018 7 Li dyy 86 0.845492 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.829239D-01 + Vector 87 Occ=0.000000D+00 E= 3.829375D-01 MO Center= -5.2D-02, 7.0D-01, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.991097 7 Li px 126 -0.975596 7 Li pz - 66 0.963596 5 Li px 68 0.948455 5 Li pz - 120 0.666289 7 Li px 128 0.661922 7 Li px - 64 -0.642575 5 Li pz 130 0.640017 7 Li pz - 70 -0.634778 5 Li px 72 -0.630896 5 Li pz + 124 -0.991067 7 Li px 126 -0.975325 7 Li pz + 66 0.963330 5 Li px 68 0.948440 5 Li pz + 120 0.666330 7 Li px 128 0.662088 7 Li px + 64 -0.642558 5 Li pz 130 0.640147 7 Li pz + 70 -0.634821 5 Li px 72 -0.631160 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.843637D-01 + Vector 88 Occ=0.000000D+00 E= 3.843854D-01 MO Center= 7.7D-02, -3.9D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.731364 6 Li s 102 2.610853 6 Li s - 69 -2.465851 5 Li s 127 -2.441934 7 Li s - 94 1.961308 6 Li s 65 -1.339217 5 Li s - 112 -1.330425 6 Li dxx 117 -1.334974 6 Li dzz - 123 -1.316645 7 Li s 115 -1.295755 6 Li dyy + 98 2.734769 6 Li s 102 2.621421 6 Li s + 69 -2.459840 5 Li s 127 -2.435918 7 Li s + 94 1.966611 6 Li s 65 -1.336133 5 Li s + 112 -1.334249 6 Li dxx 117 -1.338778 6 Li dzz + 123 -1.313577 7 Li s 115 -1.298866 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.858247D-01 - MO Center= -1.8D-02, -9.0D-01, -8.9D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.858396D-01 + MO Center= -1.8D-02, -8.9D-01, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.150242 1 Li s 10 2.961739 1 Li s - 6 2.399180 1 Li s 24 -1.686377 1 Li dxx - 29 -1.682300 1 Li dzz 102 -1.599844 6 Li s - 94 -1.578171 6 Li s 27 -1.569479 1 Li dyy - 69 -1.555147 5 Li s 127 -1.536310 7 Li s + 14 3.149334 1 Li s 10 2.962089 1 Li s + 6 2.396346 1 Li s 24 -1.684379 1 Li dxx + 29 -1.680338 1 Li dzz 102 -1.588784 6 Li s + 27 -1.567991 1 Li dyy 69 -1.564517 5 Li s + 94 -1.570912 6 Li s 127 -1.545606 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.039045D-01 + Vector 90 Occ=0.000000D+00 E= 4.039333D-01 MO Center= -3.5D-02, -1.0D+00, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.918536 2 H s 52 -3.920674 4 H s - 131 -2.509035 7 Li s 73 2.484450 5 Li s - 97 -2.095576 6 Li pz 9 -2.056920 1 Li pz - 95 2.053691 6 Li px 7 2.015602 1 Li px - 53 1.176410 4 H s 33 -1.140549 2 H s + 32 3.917280 2 H s 52 -3.919462 4 H s + 131 -2.514161 7 Li s 73 2.489511 5 Li s + 97 -2.095115 6 Li pz 9 -2.056574 1 Li pz + 95 2.053202 6 Li px 7 2.015263 1 Li px + 53 1.176254 4 H s 33 -1.140451 2 H s - Vector 91 Occ=0.000000D+00 E= 4.240399D-01 + Vector 91 Occ=0.000000D+00 E= 4.240489D-01 MO Center= 7.1D-02, -9.6D-01, 6.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.955412 6 Li s 73 -1.538715 5 Li s - 131 -1.528362 7 Li s 69 1.342225 5 Li s - 127 1.344886 7 Li s 14 1.118599 1 Li s - 96 -1.111383 6 Li py 8 -0.827278 1 Li py - 92 0.785127 6 Li py 10 -0.757606 1 Li s + 102 1.961802 6 Li s 73 -1.544575 5 Li s + 131 -1.534154 7 Li s 69 1.341132 5 Li s + 127 1.343785 7 Li s 14 1.124043 1 Li s + 96 -1.111348 6 Li py 8 -0.827601 1 Li py + 92 0.785196 6 Li py 10 -0.757120 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.314204D-01 + Vector 92 Occ=0.000000D+00 E= 4.314362D-01 MO Center= -2.0D-01, -4.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.274095 1 Li s 26 2.116110 1 Li dxz - 102 -2.058843 6 Li s 114 -2.008411 6 Li dxz - 8 -1.897471 1 Li py 7 1.584317 1 Li px - 95 1.583023 6 Li px 9 1.557723 1 Li pz - 97 1.552022 6 Li pz 96 1.324459 6 Li py + 14 2.275088 1 Li s 26 2.115767 1 Li dxz + 102 -2.060290 6 Li s 114 -2.008235 6 Li dxz + 8 -1.896923 1 Li py 7 1.584652 1 Li px + 95 1.583330 6 Li px 9 1.558031 1 Li pz + 97 1.552325 6 Li pz 96 1.324384 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.475247D-01 - MO Center= 7.3D-02, 7.3D-01, 7.1D-02, r^2= 7.6D+00 + Vector 93 Occ=0.000000D+00 E= 4.475397D-01 + MO Center= 7.4D-02, 7.3D-01, 7.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.991724 4 H s 32 1.916815 2 H s - 65 1.916363 5 Li s 123 1.917713 7 Li s - 86 -1.749350 5 Li dyy 144 -1.722168 7 Li dyy - 67 1.534489 5 Li py 125 1.501504 7 Li py - 88 -1.289948 5 Li dzz 141 -1.289391 7 Li dxx + 52 1.990360 4 H s 32 1.915547 2 H s + 65 1.916257 5 Li s 123 1.917612 7 Li s + 86 -1.748860 5 Li dyy 144 -1.721713 7 Li dyy + 67 1.533641 5 Li py 125 1.500705 7 Li py + 88 -1.289623 5 Li dzz 141 -1.289087 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.614665D-01 - MO Center= -4.0D-02, -1.0D+00, 3.2D-04, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.614769D-01 + MO Center= -4.0D-02, -1.0D+00, 2.9D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.799476 2 H s 53 4.726603 4 H s - 32 -3.982783 2 H s 52 -3.864922 4 H s - 127 -2.507909 7 Li s 69 -2.465023 5 Li s - 14 1.591579 1 Li s 102 1.354952 6 Li s - 31 1.333626 2 H s 51 1.303626 4 H s + 33 4.799340 2 H s 53 4.726638 4 H s + 32 -3.983430 2 H s 52 -3.865784 4 H s + 127 -2.507661 7 Li s 69 -2.464864 5 Li s + 14 1.590217 1 Li s 102 1.356359 6 Li s + 31 1.333589 2 H s 51 1.303660 4 H s - Vector 95 Occ=0.000000D+00 E= 4.665629D-01 + Vector 95 Occ=0.000000D+00 E= 4.665654D-01 MO Center= 2.4D-01, -1.1D+00, 2.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -1.973753 6 Li pz 95 1.949612 6 Li px - 9 1.629071 1 Li pz 7 -1.612525 1 Li px - 116 -1.216558 6 Li dyz 113 1.196057 6 Li dxy - 124 1.116401 7 Li px 68 -1.091335 5 Li pz - 142 -0.981575 7 Li dxy 52 0.968926 4 H s + 97 -1.972844 6 Li pz 95 1.948739 6 Li px + 9 1.631217 1 Li pz 7 -1.614630 1 Li px + 116 -1.215024 6 Li dyz 113 1.194539 6 Li dxy + 124 1.114889 7 Li px 68 -1.089852 5 Li pz + 142 -0.980567 7 Li dxy 52 0.963269 4 H s - Vector 96 Occ=0.000000D+00 E= 4.690545D-01 + Vector 96 Occ=0.000000D+00 E= 4.690675D-01 MO Center= -2.8D-01, -1.0D+00, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.171494 4 H s 32 3.111034 2 H s - 53 2.841395 4 H s 33 -2.709019 2 H s - 125 1.728207 7 Li py 67 -1.706066 5 Li py - 69 -1.557560 5 Li s 144 -1.490748 7 Li dyy - 127 1.478338 7 Li s 86 1.469338 5 Li dyy + 52 -3.174198 4 H s 32 3.113880 2 H s + 53 2.843275 4 H s 33 -2.711160 2 H s + 125 1.728944 7 Li py 67 -1.706891 5 Li py + 69 -1.558678 5 Li s 144 -1.491617 7 Li dyy + 127 1.479613 7 Li s 86 1.470276 5 Li dyy - Vector 97 Occ=0.000000D+00 E= 4.968665D-01 + Vector 97 Occ=0.000000D+00 E= 4.968868D-01 MO Center= 7.8D-02, 2.1D+00, 9.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.762219 6 Li s 14 5.294735 1 Li s - 42 4.233390 3 H s 149 -4.190920 8 H s - 43 -3.907369 3 H s 150 3.748450 8 H s - 41 -1.168707 3 H s 148 1.168725 8 H s - 103 0.887070 6 Li px 105 0.872125 6 Li pz + 102 -5.767262 6 Li s 14 5.299316 1 Li s + 42 4.233795 3 H s 149 -4.191362 8 H s + 43 -3.907894 3 H s 150 3.749047 8 H s + 41 -1.168719 3 H s 148 1.168752 8 H s + 103 0.887960 6 Li px 105 0.873002 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.241760D-01 + Vector 98 Occ=0.000000D+00 E= 5.241976D-01 MO Center= -2.7D-02, -3.3D-01, -2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.359046 6 Li s 14 9.299434 1 Li s - 7 -3.667547 1 Li px 95 -3.668908 6 Li px - 9 -3.607689 1 Li pz 97 -3.601465 6 Li pz - 24 -3.115461 1 Li dxx 112 3.123099 6 Li dxx - 29 -3.079979 1 Li dzz 117 3.083195 6 Li dzz + 102 -9.361256 6 Li s 14 9.302138 1 Li s + 7 -3.667477 1 Li px 95 -3.668771 6 Li px + 9 -3.607642 1 Li pz 97 -3.601341 6 Li pz + 24 -3.115269 1 Li dxx 112 3.122835 6 Li dxx + 29 -3.079798 1 Li dzz 117 3.082941 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.535781D-01 + MO Center= -1.2D-02, 2.6D-01, -1.2D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.721724 5 Li s 131 -3.699574 7 Li s + 33 -1.980294 2 H s 53 1.964757 4 H s + 65 1.962486 5 Li s 123 -1.961699 7 Li s + 67 1.811616 5 Li py 125 -1.782987 7 Li py + 86 -1.587365 5 Li dyy 144 1.564082 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.548126D-01 + MO Center= -1.8D-03, -3.5D-01, -1.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.522391 6 Li s 6 3.456254 1 Li s + 102 1.930846 6 Li s 33 1.917604 2 H s + 53 1.903275 4 H s 14 1.772547 1 Li s + 112 -1.746830 6 Li dxx 117 -1.747991 6 Li dzz + 24 -1.710096 1 Li dxx 29 -1.713456 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.864522D-01 + MO Center= 1.8D-02, 6.5D-01, 2.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.402305 2 H s 52 -2.382455 4 H s + 123 -1.589300 7 Li s 65 1.575953 5 Li s + 88 -0.839049 5 Li dzz 141 0.837260 7 Li dxx + 146 0.785176 7 Li dzz 83 -0.774732 5 Li dxx + 131 -0.770998 7 Li s 73 0.765844 5 Li s + + Vector 102 Occ=0.000000D+00 E= 7.573149D-01 + MO Center= 1.3D-02, -2.3D-02, 1.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.094203 4 H s 32 2.076717 2 H s + 123 1.934908 7 Li s 65 -1.919704 5 Li s + 73 -1.191723 5 Li s 131 1.190751 7 Li s + 88 1.109170 5 Li dzz 141 -1.107434 7 Li dxx + 146 -1.094360 7 Li dzz 83 1.074590 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.696603D-01 + MO Center= 1.4D-02, -6.9D-01, -8.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.019467 6 Li s 14 -2.480768 1 Li s + 6 2.024887 1 Li s 10 -1.417962 1 Li s + 97 1.374302 6 Li pz 95 1.348516 6 Li px + 94 -1.128630 6 Li s 43 1.110824 3 H s + 98 1.106312 6 Li s 27 -0.962363 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 7.718835D-01 + MO Center= -7.3D-02, -1.1D+00, 1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.930301 1 Li pz 29 -0.906383 1 Li dzz + 24 0.901291 1 Li dxx 7 0.869401 1 Li px + 95 -0.865472 6 Li px 112 0.866948 6 Li dxx + 117 -0.845569 6 Li dzz 97 0.819489 6 Li pz + 39 -0.659755 2 H pz 37 -0.652225 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.843624D-01 + MO Center= 2.7D-02, 5.8D-01, 2.3D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.533217 1 Li s 73 -2.761966 5 Li s + 131 -2.734485 7 Li s 94 2.434701 6 Li s + 126 -2.262669 7 Li pz 66 -2.238403 5 Li px + 68 2.201679 5 Li pz 8 -2.183994 1 Li py + 124 2.160288 7 Li px 96 -1.959336 6 Li py + + Vector 106 Occ=0.000000D+00 E= 7.975231D-01 + MO Center= 4.2D-02, 1.6D+00, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.221380 2 H s 42 -1.182697 3 H s + 52 1.182006 4 H s 149 -1.167483 8 H s + 65 -1.148795 5 Li s 123 -1.128849 7 Li s + 148 0.840518 8 H s 41 0.788276 3 H s + 14 0.693790 1 Li s 6 -0.666009 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.601573D-01 + MO Center= 6.8D-02, 2.0D+00, 7.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.870324 8 H pz 49 -0.857179 3 H pz + 154 -0.856214 8 H px 47 0.842832 3 H px + 97 0.408415 6 Li pz 95 -0.402214 6 Li px + 124 -0.387295 7 Li px 68 0.380767 5 Li pz + 66 0.360591 5 Li px 126 -0.353110 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.727453D-01 + MO Center= -7.2D-01, -5.1D-01, 7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.043257 7 Li s 52 2.025913 4 H s + 32 -1.969695 2 H s 125 -1.304552 7 Li py + 53 -1.032626 4 H s 142 -0.941874 7 Li dxy + 145 0.937847 7 Li dyz 38 -0.848801 2 H py + 146 -0.847944 7 Li dzz 141 -0.839950 7 Li dxx + + Vector 109 Occ=0.000000D+00 E= 8.733559D-01 + MO Center= 7.2D-01, -4.6D-01, -7.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.178209 5 Li s 32 2.573305 2 H s + 52 -2.500264 4 H s 67 -1.399803 5 Li py + 33 -1.116314 2 H s 87 -1.008022 5 Li dyz + 84 0.974549 5 Li dxy 123 -0.952886 7 Li s + 58 -0.922754 4 H py 83 -0.869311 5 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.866287D-01 + MO Center= 2.0D-02, 1.3D+00, 2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.881731 6 Li s 14 4.516207 1 Li s + 95 -1.622064 6 Li px 7 -1.611746 1 Li px + 9 -1.588175 1 Li pz 97 -1.592117 6 Li pz + 6 -1.176368 1 Li s 48 -1.095818 3 H py + 42 1.064549 3 H s 155 1.021904 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.181777D-01 + MO Center= 2.1D-02, -7.4D-02, 6.8D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.259472 4 H s 32 3.242329 2 H s + 65 -1.647431 5 Li s 123 -1.610441 7 Li s + 14 -1.054852 1 Li s 149 0.967644 8 H s + 42 0.890624 3 H s 69 0.859411 5 Li s + 127 0.860608 7 Li s 53 -0.712591 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.105639D+00 + MO Center= -3.4D-02, 3.0D-01, 6.3D-04, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.906001 5 Li dxy 139 -0.902714 7 Li dyz + 136 -0.875608 7 Li dxy 81 0.850339 5 Li dyz + 84 -0.637443 5 Li dxy 145 0.631551 7 Li dyz + 142 0.602818 7 Li dxy 87 -0.587284 5 Li dyz + 9 -0.413798 1 Li pz 7 0.405402 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.117764D+00 + MO Center= -2.7D-02, 3.8D-01, -2.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.263170 1 Li s 98 -1.248424 6 Li s + 139 0.916977 7 Li dyz 78 0.910878 5 Li dxy + 41 -0.894036 3 H s 148 0.887090 8 H s + 81 0.870952 5 Li dyz 136 0.846704 7 Li dxy + 150 0.622389 8 H s 84 -0.608394 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.118271D+00 + MO Center= 9.2D-03, 4.5D-01, 3.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.040891 5 Li s 123 1.023408 7 Li s + 33 1.018201 2 H s 53 -1.001272 4 H s + 136 0.706071 7 Li dxy 81 -0.677277 5 Li dyz + 78 0.655077 5 Li dxy 142 -0.635916 7 Li dxy + 87 0.620431 5 Li dyz 139 -0.617081 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.120548D+00 + MO Center= -6.4D-02, 3.7D-01, -4.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.704415 7 Li dzz 77 0.700312 5 Li dxx + 82 -0.574941 5 Li dzz 135 0.577359 7 Li dxx + 141 -0.537458 7 Li dxx 88 0.533411 5 Li dzz + 146 0.427893 7 Li dzz 83 -0.416873 5 Li dxx + 9 -0.391537 1 Li pz 28 -0.382206 1 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.128406D+00 + MO Center= 2.4D-02, -1.6D-01, -9.0D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.275171 1 Li s 98 -2.220124 6 Li s + 94 -1.456039 6 Li s 6 1.434477 1 Li s + 41 1.167754 3 H s 148 -1.146653 8 H s + 14 0.997723 1 Li s 102 -0.800066 6 Li s + 11 0.608233 1 Li px 107 -0.602529 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.148705D+00 + MO Center= -1.4D-01, 1.3D-01, 1.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.803185 5 Li s 102 1.675642 6 Li s + 14 1.666024 1 Li s 33 1.595371 2 H s + 131 -1.444121 7 Li s 53 1.387806 4 H s + 10 -1.324168 1 Li s 98 -1.055899 6 Li s + 137 -0.770837 7 Li dxz 6 -0.679952 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.149671D+00 + MO Center= 6.7D-02, -3.6D-01, -9.7D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.946323 5 Li s 123 -1.955258 7 Li s + 131 1.801314 7 Li s 69 1.759315 5 Li s + 127 -1.710356 7 Li s 73 -1.448315 5 Li s + 53 -1.136983 4 H s 79 0.987106 5 Li dxz + 137 -0.852518 7 Li dxz 33 0.820779 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.161564D+00 + MO Center= 5.1D-02, -4.0D-01, 3.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.523422 5 Li s 127 2.510248 7 Li s + 10 -2.045517 1 Li s 98 -2.016407 6 Li s + 6 -1.073693 1 Li s 79 0.989354 5 Li dxz + 137 0.981709 7 Li dxz 73 -0.833359 5 Li s + 102 0.825618 6 Li s 108 -0.827559 6 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.165739D+00 + MO Center= -6.2D-02, -9.5D-01, -7.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.448059 6 Li s 6 3.208410 1 Li s + 115 1.476481 6 Li dyy 27 -1.442549 1 Li dyy + 98 -1.348184 6 Li s 26 1.107338 1 Li dxz + 10 1.042833 1 Li s 114 -1.044395 6 Li dxz + 20 -0.875709 1 Li dxz 117 0.835983 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.173317D+00 + MO Center= 2.5D-02, -1.2D+00, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.890934 6 Li dyz 22 -0.881626 1 Li dyz + 107 -0.881567 6 Li dxy 19 0.865278 1 Li dxy + 28 0.826047 1 Li dyz 116 -0.823620 6 Li dyz + 25 -0.814763 1 Li dxy 113 0.814691 6 Li dxy + 7 -0.540673 1 Li px 9 0.540009 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.184126D+00 + MO Center= -1.6D-01, -8.2D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.627183 2 H s 53 1.572315 4 H s + 123 -1.438753 7 Li s 65 -1.405843 5 Li s + 69 -1.094538 5 Li s 6 1.088505 1 Li s + 127 -1.090337 7 Li s 21 -0.826800 1 Li dyy + 102 0.779200 6 Li s 94 0.771589 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.195572D+00 + MO Center= -7.2D-02, -2.0D-01, -9.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.293830 4 H s 33 1.240588 2 H s + 79 -0.914228 5 Li dxz 137 0.907419 7 Li dxz + 85 0.899869 5 Li dxz 143 -0.896296 7 Li dxz + 65 0.739280 5 Li s 123 -0.689332 7 Li s + 88 -0.451335 5 Li dzz 19 0.443046 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.197047D+00 + MO Center= 8.7D-03, -1.1D+00, -3.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.362488 1 Li s 94 -2.260333 6 Li s + 14 -1.342529 1 Li s 102 1.288494 6 Li s + 10 1.280797 1 Li s 98 -1.279586 6 Li s + 108 1.110989 6 Li dxz 20 -1.073703 1 Li dxz + 114 -1.053294 6 Li dxz 26 1.043319 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.228673D+00 + MO Center= 2.0D-01, -6.5D-01, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.132264 1 Li s 102 -2.825845 6 Li s + 94 1.874200 6 Li s 6 -1.197604 1 Li s + 113 -0.854083 6 Li dxy 107 0.847423 6 Li dxy + 116 -0.835931 6 Li dyz 110 0.824794 6 Li dyz + 7 -0.809721 1 Li px 9 -0.797123 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.234444D+00 + MO Center= -1.3D-01, -3.2D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.887170 7 Li s 6 1.876448 1 Li s + 65 1.851533 5 Li s 94 1.575962 6 Li s + 102 1.008652 6 Li s 27 -0.952614 1 Li dyy + 32 0.954665 2 H s 52 0.942213 4 H s + 115 -0.940269 6 Li dyy 24 -0.870110 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.258463D+00 + MO Center= 5.2D-02, -8.6D-01, 4.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.592693 6 Li dyz 107 0.575855 6 Li dxy + 23 0.477764 1 Li dzz 106 -0.470503 6 Li dxx + 18 -0.467960 1 Li dxx 111 0.468965 6 Li dzz + 19 -0.448799 1 Li dxy 22 0.448229 1 Li dyz + 65 -0.440688 5 Li s 81 -0.414165 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.277982D+00 + MO Center= -2.8D-02, -7.2D-01, -3.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.401359 7 Li s 65 3.366373 5 Li s + 94 2.027650 6 Li s 6 1.923086 1 Li s + 10 -1.134457 1 Li s 69 1.106676 5 Li s + 127 1.110150 7 Li s 98 -1.075149 6 Li s + 20 1.005274 1 Li dxz 144 -1.000179 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.285569D+00 + MO Center= -1.1D-01, -4.9D-01, -1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.079075 5 Li s 123 -4.037233 7 Li s + 88 -1.585676 5 Li dzz 141 1.580423 7 Li dxx + 83 -1.560901 5 Li dxx 146 1.555189 7 Li dzz + 86 -1.520684 5 Li dyy 144 1.508227 7 Li dyy + 80 -0.986971 5 Li dyy 138 0.974804 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.319623D+00 + MO Center= 1.7D-02, -5.9D-01, 1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.733901 5 Li s 131 -0.709838 7 Li s + 138 0.572632 7 Li dyy 80 -0.568037 5 Li dyy + 111 0.508396 6 Li dzz 106 -0.504883 6 Li dxx + 18 0.465982 1 Li dxx 23 -0.464922 1 Li dzz + 38 -0.421288 2 H py 58 0.422363 4 H py + + Vector 131 Occ=0.000000D+00 E= 1.327582D+00 + MO Center= 9.9D-02, 1.9D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.330449 3 H s 148 -5.302921 8 H s + 154 2.594932 8 H px 47 2.563155 3 H px + 156 2.556719 8 H pz 49 2.523731 3 H pz + 102 -2.385079 6 Li s 42 1.735268 3 H s + 14 1.707581 1 Li s 149 -1.564173 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.346181D+00 + MO Center= -5.3D-02, -2.1D-01, -5.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.110786 1 Li s 73 -1.604843 5 Li s + 131 -1.597803 7 Li s 6 -1.314712 1 Li s + 8 -1.271887 1 Li py 148 -1.240364 8 H s + 126 -1.177279 7 Li pz 66 -1.164871 5 Li px + 68 1.166747 5 Li pz 96 -1.157693 6 Li py + + Vector 133 Occ=0.000000D+00 E= 1.470918D+00 + MO Center= -6.3D-02, -1.1D-01, -4.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.817524 7 Li s 65 12.710461 5 Li s + 6 10.253066 1 Li s 94 9.414874 6 Li s + 141 -4.303898 7 Li dxx 144 -4.313237 7 Li dyy + 146 -4.308416 7 Li dzz 83 -4.266556 5 Li dxx + 86 -4.280512 5 Li dyy 88 -4.273862 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.488670D+00 + MO Center= -8.5D-03, 7.8D-01, -1.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.540244 5 Li s 123 -16.495903 7 Li s + 86 -5.658657 5 Li dyy 144 5.636034 7 Li dyy + 83 -5.515988 5 Li dxx 88 -5.511704 5 Li dzz + 141 5.493077 7 Li dxx 146 5.511895 7 Li dzz + 61 -2.836062 5 Li s 119 2.828413 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.554727D+00 + MO Center= 1.9D-01, -7.2D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.023286 6 Li s 6 12.387491 1 Li s + 65 -10.384677 5 Li s 123 -10.316863 7 Li s + 115 -5.767993 6 Li dyy 112 -5.644644 6 Li dxx + 117 -5.639462 6 Li dzz 27 -4.529228 1 Li dyy + 24 -4.339615 1 Li dxx 29 -4.344856 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.567608D+00 + MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.904852 1 Li s 94 -15.291256 6 Li s + 24 -6.690126 1 Li dxx 29 -6.671752 1 Li dzz + 27 -6.166160 1 Li dyy 112 5.713268 6 Li dxx + 117 5.693072 6 Li dzz 115 5.192067 6 Li dyy + 14 3.722824 1 Li s 102 -3.454235 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.298881D+00 + MO Center= 5.5D-02, 1.8D+00, 6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.631935 5 Li s 127 -1.630140 7 Li s + 14 1.565846 1 Li s 41 1.546251 3 H s + 148 1.534249 8 H s 73 -1.515698 5 Li s + 131 -1.511155 7 Li s 102 1.377733 6 Li s + 42 -1.365449 3 H s 43 1.345890 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.318507D+00 + MO Center= 7.7D-02, 2.1D+00, 8.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.552881 8 H s 41 3.515608 3 H s + 42 -2.133420 3 H s 149 2.129344 8 H s + 102 1.970388 6 Li s 43 1.756111 3 H s + 14 -1.741649 1 Li s 150 -1.724110 8 H s + 147 1.131724 8 H s 40 -1.104849 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.368414D+00 + MO Center= 7.5D-02, -1.0D+00, -1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.938608 4 H s 32 2.741993 2 H s + 51 2.053422 4 H s 31 -1.896658 2 H s + 53 1.584883 4 H s 33 -1.419218 2 H s + 50 -1.209590 4 H s 30 1.117135 2 H s + 131 -0.955514 7 Li s 73 0.918969 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.369567D+00 + MO Center= -1.0D-01, -7.0D-01, 7.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.570423 2 H s 52 2.326374 4 H s + 33 -1.999695 2 H s 31 -1.969320 2 H s + 53 -1.874425 4 H s 51 -1.803164 4 H s + 30 1.158861 2 H s 50 1.061369 4 H s + 98 0.722055 6 Li s 94 0.704600 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.158907D+00 + MO Center= 6.9D-02, 2.1D+00, 8.0D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.757842 5 Li s 123 0.758318 7 Li s + 148 0.709880 8 H s 41 0.700279 3 H s + 44 0.530282 3 H px 151 -0.527665 8 H px + 46 0.522410 3 H pz 153 -0.519523 8 H pz + 149 -0.494180 8 H s 42 -0.491508 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.702982D+00 + MO Center= 5.4D-02, 1.7D+00, 6.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.645638 2 H s 52 -0.636041 4 H s + 46 0.585042 3 H pz 153 0.583390 8 H pz + 44 -0.576278 3 H px 151 -0.575552 8 H px + 49 -0.368698 3 H pz 156 -0.364968 8 H pz + 47 0.362738 3 H px 154 0.360403 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.725981D+00 + MO Center= 7.1D-02, 1.4D+00, 8.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.095615 5 Li s 123 1.095723 7 Li s + 14 -0.858529 1 Li s 152 0.813785 8 H py + 73 0.797804 5 Li s 131 0.787342 7 Li s + 45 0.736365 3 H py 102 -0.716705 6 Li s + 88 -0.655385 5 Li dzz 146 -0.651195 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.776693D+00 + MO Center= -6.4D-03, 1.7D-01, -1.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.159255 6 Li s 6 1.152581 1 Li s + 14 -0.887214 1 Li s 102 0.703350 6 Li s + 98 0.682991 6 Li s 45 0.626462 3 H py + 10 -0.590162 1 Li s 54 -0.500171 4 H px + 152 -0.497067 8 H py 34 -0.487329 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.786918D+00 + MO Center= -8.5D-02, 4.7D-01, -8.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.997880 4 H s 32 0.992849 2 H s + 46 -0.585685 3 H pz 44 0.577025 3 H px + 65 0.506664 5 Li s 123 -0.492302 7 Li s + 49 0.442192 3 H pz 47 -0.435912 3 H px + 36 0.413867 2 H pz 35 -0.411647 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.789964D+00 + MO Center= 1.5D-01, 9.0D-01, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.814291 4 H s 32 0.808653 2 H s + 153 -0.635045 8 H pz 151 0.625609 8 H px + 156 0.485493 8 H pz 154 -0.478083 8 H px + 56 0.407812 4 H pz 34 -0.401863 2 H px + 46 0.342391 3 H pz 44 -0.336971 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.839042D+00 + MO Center= 1.1D-01, 8.4D-01, -7.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.331522 6 Li s 14 2.297286 1 Li s + 7 -0.826046 1 Li px 97 -0.772786 6 Li pz + 9 -0.761285 1 Li pz 45 0.738947 3 H py + 95 -0.739341 6 Li px 152 -0.686442 8 H py + 117 0.661255 6 Li dzz 24 -0.638750 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.842131D+00 + MO Center= -1.1D-01, -9.4D-01, 8.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.691500 2 H pz 54 -0.637940 4 H px + 34 0.629094 2 H px 56 -0.565043 4 H pz + 39 -0.534475 2 H pz 57 0.492957 4 H px + 37 -0.485889 2 H px 59 0.436431 4 H pz + 9 -0.421019 1 Li pz 95 -0.377768 6 Li px + + Vector 149 Occ=0.000000D+00 E= 3.873672D+00 + MO Center= 2.4D-02, -3.6D-01, 1.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.414363 2 H s 52 1.414989 4 H s + 65 -1.004199 5 Li s 123 -1.004596 7 Li s + 35 -0.729339 2 H py 55 -0.731454 4 H py + 6 -0.686117 1 Li s 38 0.613421 2 H py + 58 0.615880 4 H py 14 -0.507389 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.890151D+00 + MO Center= -7.4D-03, -1.1D+00, -3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.743416 4 H py 35 0.739188 2 H py + 58 0.653174 4 H py 38 -0.648845 2 H py + 67 0.500907 5 Li py 125 -0.493771 7 Li py + 73 0.442822 5 Li s 131 -0.442061 7 Li s + 56 0.427906 4 H pz 34 -0.414608 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.930345D+00 + MO Center= -2.7D-02, -1.1D+00, -8.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.582060 2 H px 36 -0.582212 2 H pz + 56 0.584118 4 H pz 54 -0.563028 4 H px + 6 0.540344 1 Li s 94 0.538290 6 Li s + 37 -0.510623 2 H px 39 0.511406 2 H pz + 59 -0.512430 4 H pz 57 0.494676 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.315099D+00 + MO Center= -6.2D-02, 6.9D-01, 3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.186917 7 Li s 65 3.100002 5 Li s + 118 1.174644 7 Li s 60 -1.142469 5 Li s + 119 -0.949745 7 Li s 61 0.923689 5 Li s + 144 0.798493 7 Li dyy 141 0.793983 7 Li dxx + 146 0.796412 7 Li dzz 83 -0.776449 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.324388D+00 + MO Center= 3.4D-02, -1.1D+00, 1.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.064769 6 Li s 6 3.002925 1 Li s + 89 1.101394 6 Li s 65 -1.072880 5 Li s + 123 -1.049938 7 Li s 1 -1.043607 1 Li s + 90 -0.879680 6 Li s 2 0.826910 1 Li s + 115 0.803741 6 Li dyy 112 0.768328 6 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.326867D+00 + MO Center= -3.0D-02, 4.3D-01, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.912479 5 Li s 123 2.828268 7 Li s + 6 1.210074 1 Li s 60 -1.100467 5 Li s + 118 -1.068677 7 Li s 94 -1.037069 6 Li s + 61 0.904506 5 Li s 119 0.878434 7 Li s + 86 -0.707188 5 Li dyy 144 -0.687161 7 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.382609D+00 + MO Center= -2.3D-02, -1.4D+00, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.002946 1 Li s 94 3.017883 6 Li s + 1 -1.129262 1 Li s 89 -1.130994 6 Li s + 2 0.925916 1 Li s 90 0.924261 6 Li s + 112 -0.771667 6 Li dxx 117 -0.771855 6 Li dzz + 24 -0.757449 1 Li dxx 29 -0.757327 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.948111D+00 + MO Center= 6.8D-02, 2.1D+00, 8.0D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.463378 3 H s 148 -1.469672 8 H s + 47 0.945158 3 H px 154 0.947407 8 H px + 49 0.930708 3 H pz 156 0.933259 8 H pz + 42 0.901470 3 H s 149 -0.902138 8 H s + 102 -0.844622 6 Li s 14 0.821377 1 Li s alpha - beta orbital overlaps @@ -44031,57 +69039,57 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 16 15 19 17 18 20 - overlap 0.817 0.782 0.970 0.869 0.979 0.964 0.770 0.783 0.902 0.862 + overlap 0.817 0.782 0.970 0.869 0.979 0.964 0.765 0.782 0.902 0.864 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 23 27 28 24 21 25 26 29 30 - overlap 0.713 0.876 0.963 0.452 0.543 0.940 0.773 0.758 0.807 0.697 + overlap 0.745 0.877 0.963 0.445 0.549 0.941 0.783 0.767 0.804 0.797 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 37 37 34 38 39 41 - overlap 0.757 0.968 0.921 0.880 0.667 0.696 0.741 0.847 0.821 0.770 + beta 32 31 33 35 36 34 37 38 39 41 + overlap 0.868 0.969 0.930 0.885 0.930 0.708 0.749 0.857 0.805 0.768 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 48 47 49 50 - overlap 0.752 0.877 0.949 0.889 0.912 0.742 0.902 0.757 0.953 0.968 + beta 40 42 43 44 45 47 48 46 49 50 + overlap 0.753 0.878 0.951 0.894 0.915 0.748 0.905 0.752 0.952 0.967 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.794 0.757 0.979 0.956 0.649 0.935 0.938 0.941 0.905 0.891 + overlap 0.789 0.757 0.979 0.955 0.646 0.936 0.933 0.936 0.904 0.891 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 71 - overlap 0.978 0.841 0.952 0.965 0.838 0.942 0.944 0.931 0.894 0.978 + overlap 0.978 0.841 0.952 0.965 0.838 0.942 0.944 0.931 0.893 0.978 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 73 70 74 75 76 78 77 79 80 - overlap 0.843 0.651 0.720 0.955 0.956 0.975 0.984 0.972 0.973 0.991 + overlap 0.844 0.652 0.720 0.955 0.956 0.975 0.984 0.972 0.973 0.991 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 90 - overlap 0.942 0.951 0.995 0.876 0.616 0.831 0.614 0.993 0.764 0.990 + overlap 0.942 0.951 0.995 0.876 0.615 0.829 0.612 0.993 0.763 0.990 alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 92 93 94 96 95 98 99 100 - overlap 0.762 0.947 0.672 0.743 0.976 0.926 0.925 0.987 0.997 0.994 + overlap 0.762 0.947 0.672 0.743 0.976 0.927 0.926 0.987 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.966 0.967 0.805 0.798 0.998 0.994 0.999 0.964 0.966 0.997 + overlap 0.966 0.967 0.804 0.797 0.998 0.994 0.999 0.962 0.964 0.997 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 - overlap 0.992 0.807 0.750 0.874 0.791 0.740 0.713 0.891 0.767 0.836 + overlap 0.992 0.807 0.750 0.874 0.790 0.740 0.713 0.891 0.767 0.836 alpha 121 122 123 124 125 126 127 128 129 130 @@ -44091,17 +69099,17 @@ task dft frequencies numerical alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 136 135 138 137 140 139 - overlap 0.973 0.985 0.993 0.998 0.993 0.990 0.984 0.999 0.783 0.783 + overlap 0.973 0.985 0.993 0.998 0.993 0.990 0.984 0.999 0.775 0.775 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 145 144 146 149 148 147 150 - overlap 0.992 0.957 0.938 0.749 0.968 0.731 0.931 0.932 0.952 0.999 + overlap 0.992 0.957 0.938 0.752 0.968 0.734 0.931 0.932 0.952 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 1.000 0.977 0.978 1.000 0.982 + overlap 0.999 1.000 0.977 0.977 1.000 0.982 -------------------------- Expectation value of S2: @@ -44111,13 +69119,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.02713530 y = -0.45565854 z = -0.02817054 + x = -0.02711262 y = -0.45560203 z = -0.02814923 moments of inertia (a.u.) ------------------ - 374.740353077411 -0.650933393821 87.815560595685 - -0.650933393821 434.216207019986 -0.148604389144 - 87.815560595685 -0.148604389144 371.813437804830 + 374.767162900736 -0.651782876247 87.816003513503 + -0.651782876247 434.233950617580 -0.149234427537 + 87.816003513503 -0.149234427537 371.839478994252 Multipole analysis of the density --------------------------------- @@ -44126,19 +69134,19 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.028301 0.203470 0.083666 -0.258835 - 1 0 1 0 0.134483 1.635545 2.475312 -3.976374 - 1 0 0 1 0.036069 0.206205 0.094469 -0.264605 + 1 1 0 0 0.028271 0.203250 0.083613 -0.258592 + 1 0 1 0 0.134587 1.635316 2.475041 -3.975771 + 1 0 0 1 0.036031 0.205994 0.094414 -0.264377 - 2 2 0 0 -4.539995 -58.540209 -43.671253 97.671468 - 2 1 1 0 0.296577 -0.178671 -0.617993 1.093242 - 2 1 0 1 -9.138782 13.515120 19.599602 -42.253505 - 2 0 2 0 -6.185513 -52.750948 -45.696795 92.262231 - 2 0 1 1 0.241196 -0.145560 -0.585774 0.972530 - 2 0 0 2 -4.254565 -59.020339 -44.309747 99.075521 + 2 2 0 0 -4.539557 -58.541886 -43.672321 97.674650 + 2 1 1 0 0.296584 -0.178689 -0.617941 1.093213 + 2 1 0 1 -9.139284 13.514643 19.599465 -42.253392 + 2 0 2 0 -6.182764 -52.751269 -45.696711 92.265216 + 2 0 1 1 0.241239 -0.145476 -0.585630 0.972345 + 2 0 0 2 -4.254118 -59.022221 -44.310893 99.078996 Line search: - step= 1.00 grad=-5.6D-04 hess= 1.9D-04 energy= -29.689987 mode=downhill + step= 1.00 grad=-5.6D-04 hess= 1.9D-04 energy= -29.689986 mode=downhill new step= 1.47 predicted energy= -29.690028 -------- @@ -44153,14 +69161,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.15993836 -1.35748682 -1.14877483 - 2 h 1.0000 -1.13493708 -1.07015669 1.11390482 - 3 h 1.0000 -0.23985094 2.15939163 -0.22356280 - 4 h 1.0000 1.10459698 -1.06128090 -1.15975422 - 5 li 3.0000 1.65842748 0.68602431 -1.71652265 - 6 li 3.0000 1.10980869 -1.42709246 1.08472367 - 7 li 3.0000 -1.69398290 0.67035477 1.69145742 - 8 h 1.0000 0.38062264 2.11043825 0.38748806 + 1 li 3.0000 -1.15990866 -1.35743052 -1.14874846 + 2 h 1.0000 -1.13494404 -1.07015383 1.11390904 + 3 h 1.0000 -0.23989179 2.15927825 -0.22360411 + 4 h 1.0000 1.10460198 -1.06127488 -1.15975587 + 5 li 3.0000 1.65838731 0.68607694 -1.71645403 + 6 li 3.0000 1.10978131 -1.42704248 1.08469912 + 7 li 3.0000 -1.69391076 0.67040695 1.69141949 + 8 h 1.0000 0.38063114 2.11033167 0.38749428 Atomic Mass ----------- @@ -44169,13 +69177,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.2795033948 + Effective nuclear repulsion energy (a.u.) 18.2798639047 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2770785891 -4.0557455533 -0.2820856722 + -0.2769489301 -4.0549477599 -0.2819627537 NWChem DFT Module @@ -44209,9 +69217,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -44235,7 +69243,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -44247,1968 +69255,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 697.3 - Time prior to 1st pass: 697.3 + Time after variat. SCF: 49.4 + Time prior to 1st pass: 49.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6900135063 -4.80D+01 2.92D-04 1.37D-05 701.7 - 6.90D-05 1.29D-05 - d= 0,ls=0.0,diis 2 -29.6900201123 -6.61D-06 1.56D-04 7.15D-06 706.1 - 2.24D-05 4.79D-06 - d= 0,ls=0.0,diis 3 -29.6900265292 -6.42D-06 9.81D-05 1.10D-06 710.4 - 9.97D-06 6.68D-07 - d= 0,ls=0.0,diis 4 -29.6900271785 -6.49D-07 6.09D-05 4.93D-07 714.7 - 3.86D-06 2.95D-07 - d= 0,ls=0.0,diis 5 -29.6900281397 -9.61D-07 1.44D-05 3.75D-08 719.1 - 1.54D-06 2.05D-08 - d= 0,ls=0.0,diis 6 -29.6900282048 -6.51D-08 4.46D-06 2.26D-09 723.4 - 7.60D-07 1.66D-09 + d= 0,ls=0.0,diis 1 -29.6900130699 -4.80D+01 2.93D-04 1.41D-05 49.6 + 6.95D-05 1.33D-05 + d= 0,ls=0.0,diis 2 -29.6900198143 -6.74D-06 1.58D-04 7.28D-06 49.9 + 2.27D-05 4.91D-06 + d= 0,ls=0.0,diis 3 -29.6900263614 -6.55D-06 9.88D-05 1.12D-06 50.1 + 1.00D-05 6.85D-07 + d= 0,ls=0.0,diis 4 -29.6900270390 -6.78D-07 6.13D-05 4.99D-07 50.4 + 3.89D-06 2.98D-07 + d= 0,ls=0.0,diis 5 -29.6900280086 -9.70D-07 1.46D-05 3.86D-08 50.6 + 1.55D-06 2.10D-08 + d= 0,ls=0.0,diis 6 -29.6900280757 -6.71D-08 4.46D-06 2.30D-09 50.8 + 7.66D-07 1.69D-09 - Total DFT energy = -29.690028204758 - One electron energy = -75.172297307488 - Coulomb energy = 33.026446150074 - Exchange-Corr. energy = -5.823680442098 - Nuclear repulsion energy = 18.279503394753 + Total DFT energy = -29.690028075705 + One electron energy = -75.173014510138 + Coulomb energy = 33.026797804593 + Exchange-Corr. energy = -5.823675274903 + Nuclear repulsion energy = 18.279863904742 - Numeric. integr. density = 15.000001971446 + Numeric. integr. density = 15.000001993929 - Total iterative time = 26.2s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787301D+00 + Vector 1 Occ=1.000000D+00 E=-1.787300D+00 MO Center= -1.7D+00, 6.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587292 7 Li s 119 0.435128 7 Li s + 118 0.587292 7 Li s 119 0.435127 7 Li s + 123 0.094734 7 Li s 144 -0.039976 7 Li dyy + 141 -0.038708 7 Li dxx 146 -0.038607 7 Li dzz + 73 0.030899 5 Li s 127 0.026101 7 Li s + 131 -0.025318 7 Li s Vector 2 Occ=1.000000D+00 E=-1.787138D+00 MO Center= 1.7D+00, 6.9D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587291 5 Li s 61 0.435115 5 Li s + 60 0.587291 5 Li s 61 0.435114 5 Li s + 65 0.094756 5 Li s 86 -0.040053 5 Li dyy + 88 -0.038801 5 Li dzz 83 -0.038547 5 Li dxx + 131 0.030986 7 Li s 69 0.026131 5 Li s + 73 -0.025415 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765412D+00 + Vector 3 Occ=1.000000D+00 E=-1.765413D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.583892 6 Li s 90 0.428163 6 Li s + 89 0.583881 6 Li s 90 0.428155 6 Li s + 94 0.118001 6 Li s 1 0.069927 1 Li s + 2 0.051738 1 Li s 112 -0.047656 6 Li dxx + 117 -0.047588 6 Li dzz 115 -0.046993 6 Li dyy + 98 0.027328 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764989D+00 + Vector 4 Occ=1.000000D+00 E=-1.764990D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.583940 1 Li s 2 0.428043 1 Li s + 1 0.583930 1 Li s 2 0.428035 1 Li s + 6 0.117057 1 Li s 89 -0.070112 6 Li s + 90 -0.050980 6 Li s 24 -0.048260 1 Li dxx + 29 -0.048195 1 Li dzz 27 -0.046840 1 Li dyy + 10 0.028879 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.157513D-01 + Vector 5 Occ=1.000000D+00 E=-4.157492D-01 MO Center= 6.8D-02, 2.1D+00, 7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238075 3 H s 148 0.237225 8 H s - 149 0.183840 8 H s 42 0.181715 3 H s - 40 0.173305 3 H s 147 0.173262 8 H s + 41 0.238080 3 H s 148 0.237230 8 H s + 149 0.183833 8 H s 42 0.181710 3 H s + 40 0.173297 3 H s 147 0.173254 8 H s + 14 -0.058673 1 Li s 73 0.053762 5 Li s + 131 0.053500 7 Li s 65 0.048338 5 Li s - Vector 6 Occ=1.000000D+00 E=-2.902154D-01 + Vector 6 Occ=1.000000D+00 E=-2.902172D-01 MO Center= -1.9D-02, -9.0D-01, -2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.222841 1 Li s 32 0.217090 2 H s - 52 0.216287 4 H s 94 0.216048 6 Li s - 31 0.167889 2 H s 51 0.167335 4 H s + 6 0.222840 1 Li s 32 0.217084 2 H s + 52 0.216283 4 H s 94 0.216049 6 Li s + 31 0.167890 2 H s 51 0.167336 4 H s + 65 0.131766 5 Li s 123 0.131723 7 Li s + 30 0.111407 2 H s 50 0.111093 4 H s - Vector 7 Occ=1.000000D+00 E=-2.594023D-01 + Vector 7 Occ=1.000000D+00 E=-2.594049D-01 MO Center= -1.3D-02, -9.5D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.252993 2 H s 52 -0.253371 4 H s - 31 0.189866 2 H s 51 -0.190286 4 H s + 31 0.189866 2 H s 51 -0.190285 4 H s 65 -0.164226 5 Li s 123 0.163684 7 Li s + 30 0.123266 2 H s 50 -0.123580 4 H s + 97 0.069322 6 Li pz 9 0.068712 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.668259D-01 + Vector 8 Occ=1.000000D+00 E=-1.668297D-01 MO Center= -6.7D-02, 3.1D-01, -6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.581643 1 Li s 102 -0.571848 6 Li s - 98 -0.497036 6 Li s 10 0.491364 1 Li s - 150 -0.351402 8 H s 43 0.335919 3 H s - 6 0.208730 1 Li s 94 -0.202926 6 Li s - 149 -0.201238 8 H s 42 0.195839 3 H s + 14 0.581820 1 Li s 102 -0.572147 6 Li s + 98 -0.496990 6 Li s 10 0.491339 1 Li s + 150 -0.351445 8 H s 43 0.335972 3 H s + 6 0.208711 1 Li s 94 -0.202909 6 Li s + 149 -0.201264 8 H s 42 0.195868 3 H s - Vector 9 Occ=0.000000D+00 E=-1.471165D-01 + Vector 9 Occ=0.000000D+00 E=-1.471153D-01 MO Center= 3.2D-02, 9.7D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.393877 1 Li s 98 0.314866 6 Li s - 127 0.210208 7 Li s 69 0.199043 5 Li s - 123 0.196513 7 Li s 65 0.189292 5 Li s - 14 0.186845 1 Li s 33 -0.153827 2 H s - 53 -0.154370 4 H s + 10 0.394024 1 Li s 98 0.315031 6 Li s + 127 0.209847 7 Li s 69 0.198688 5 Li s + 123 0.196532 7 Li s 65 0.189312 5 Li s + 14 0.185336 1 Li s 33 -0.153813 2 H s + 53 -0.154361 4 H s 12 0.148021 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.442940D-01 + Vector 10 Occ=0.000000D+00 E=-1.442930D-01 MO Center= 4.6D-02, 1.6D+00, -5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.357758 5 Li s 127 -0.350164 7 Li s - 131 -0.298848 7 Li s 73 0.295729 5 Li s - 65 0.222667 5 Li s 123 -0.218089 7 Li s - 71 0.181075 5 Li py 129 -0.176457 7 Li py + 69 0.357575 5 Li s 127 -0.349993 7 Li s + 131 -0.301869 7 Li s 73 0.298810 5 Li s + 65 0.222680 5 Li s 123 -0.218101 7 Li s + 71 0.181124 5 Li py 129 -0.176505 7 Li py + 52 -0.126166 4 H s 32 0.124008 2 H s - Vector 11 Occ=0.000000D+00 E=-1.244575D-01 + Vector 11 Occ=0.000000D+00 E=-1.244561D-01 MO Center= -3.8D-02, -4.8D-01, -4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.953927 6 Li s 73 -0.847559 5 Li s - 14 0.840144 1 Li s 131 -0.843204 7 Li s - 98 0.530364 6 Li s 33 -0.485535 2 H s - 53 -0.483786 4 H s 10 0.381307 1 Li s - 130 -0.210151 7 Li pz 70 -0.208244 5 Li px + 102 0.955962 6 Li s 73 -0.849123 5 Li s + 14 0.841297 1 Li s 131 -0.844702 7 Li s + 98 0.530090 6 Li s 33 -0.485554 2 H s + 53 -0.483808 4 H s 10 0.381067 1 Li s + 130 -0.210331 7 Li pz 70 -0.208425 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.171446D-01 + Vector 12 Occ=0.000000D+00 E=-1.171443D-01 MO Center= -1.1D-01, -2.1D+00, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.566915 1 Li s 102 0.327331 6 Li s - 131 -0.279140 7 Li s 73 -0.276429 5 Li s - 100 -0.276900 6 Li py 12 -0.270027 1 Li py - 69 -0.242270 5 Li s 127 -0.242686 7 Li s - 10 0.223413 1 Li s 150 0.212045 8 H s + 14 0.570292 1 Li s 102 0.330526 6 Li s + 131 -0.282467 7 Li s 73 -0.279730 5 Li s + 100 -0.276978 6 Li py 12 -0.270110 1 Li py + 69 -0.242238 5 Li s 127 -0.242651 7 Li s + 10 0.223204 1 Li s 150 0.212081 8 H s - Vector 13 Occ=0.000000D+00 E=-1.167308D-01 + Vector 13 Occ=0.000000D+00 E=-1.167301D-01 MO Center= -2.8D-02, 6.4D-02, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.227792 7 Li pz 70 0.222057 5 Li px - 72 0.197314 5 Li pz 126 -0.192939 7 Li pz - 128 -0.193464 7 Li px 66 0.190902 5 Li px - 68 0.183568 5 Li pz 124 -0.182450 7 Li px + 130 -0.227882 7 Li pz 70 0.222117 5 Li px + 72 0.197415 5 Li pz 126 -0.192931 7 Li pz + 128 -0.193538 7 Li px 66 0.190879 5 Li px + 68 0.183567 5 Li pz 124 -0.182434 7 Li px + 97 -0.138748 6 Li pz 95 0.137760 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.104106D-01 + Vector 14 Occ=0.000000D+00 E=-1.104119D-01 MO Center= 7.8D-02, -6.8D-01, 7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.988338 8 H s 43 0.974850 3 H s - 102 0.960738 6 Li s 14 -0.859642 1 Li s - 149 -0.349049 8 H s 42 0.343363 3 H s - 6 -0.273474 1 Li s 94 0.270918 6 Li s - 100 -0.235176 6 Li py 11 0.201565 1 Li px + 150 -0.988372 8 H s 43 0.974849 3 H s + 102 0.962881 6 Li s 14 -0.860591 1 Li s + 149 -0.349078 8 H s 42 0.343401 3 H s + 6 -0.273491 1 Li s 94 0.270949 6 Li s + 100 -0.235221 6 Li py 11 0.201617 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.148436D-02 - MO Center= -1.2D-01, -6.8D-01, 2.8D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.147384D-02 + MO Center= -1.2D-01, -6.8D-01, 2.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.403851 5 Li s 131 -1.313548 7 Li s - 69 -0.698576 5 Li s 127 0.686118 7 Li s - 72 -0.441207 5 Li pz 128 0.443332 7 Li px - 130 -0.428687 7 Li pz 70 0.415538 5 Li px - 129 0.371800 7 Li py 75 -0.362467 5 Li py + 73 1.426059 5 Li s 131 -1.337061 7 Li s + 69 -0.699734 5 Li s 127 0.687471 7 Li s + 72 -0.441626 5 Li pz 128 0.443640 7 Li px + 130 -0.429010 7 Li pz 70 0.415946 5 Li px + 129 0.372489 7 Li py 75 -0.363136 5 Li py - Vector 16 Occ=0.000000D+00 E=-9.046552D-02 - MO Center= 1.4D-01, 2.6D+00, 7.9D-03, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.043979D-02 + MO Center= 1.4D-01, 2.6D+00, 8.9D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.241792 7 Li s 14 2.209882 1 Li s - 73 -2.183623 5 Li s 102 1.839438 6 Li s - 53 -0.733411 4 H s 33 -0.724781 2 H s - 71 -0.575699 5 Li py 129 -0.564764 7 Li py - 16 0.451546 1 Li py 134 0.450003 7 Li pz + 131 -2.238581 7 Li s 14 2.203486 1 Li s + 73 -2.179654 5 Li s 102 1.838615 6 Li s + 53 -0.736120 4 H s 33 -0.727675 2 H s + 71 -0.578090 5 Li py 129 -0.567379 7 Li py + 16 0.449082 1 Li py 134 0.448450 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.839502D-02 - MO Center= 3.9D-01, 1.0D+00, 4.0D-01, r^2= 4.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.837829D-02 + MO Center= 4.0D-01, 1.0D+00, 4.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.458589 1 Li s 102 -6.141119 6 Li s - 98 1.938412 6 Li s 10 -1.657552 1 Li s - 15 0.877890 1 Li px 17 0.866928 1 Li pz - 103 0.803286 6 Li px 105 0.787984 6 Li pz - 104 -0.713709 6 Li py 16 0.645871 1 Li py + 14 6.545810 1 Li s 102 -6.233338 6 Li s + 98 1.939170 6 Li s 10 -1.657450 1 Li s + 15 0.886821 1 Li px 17 0.875955 1 Li pz + 103 0.812734 6 Li px 105 0.797028 6 Li pz + 104 -0.725951 6 Li py 16 0.656814 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.639094D-02 + Vector 18 Occ=0.000000D+00 E=-7.636743D-02 MO Center= -4.1D-01, 2.5D-01, -4.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.488496 5 Li s 131 3.503239 7 Li s - 14 -2.897555 1 Li s 102 -2.771242 6 Li s - 10 -1.262005 1 Li s 98 -0.932918 6 Li s - 53 0.849077 4 H s 33 0.839968 2 H s - 69 -0.723395 5 Li s 127 -0.712520 7 Li s + 73 3.496816 5 Li s 131 3.511220 7 Li s + 14 -2.896072 1 Li s 102 -2.788563 6 Li s + 10 -1.263820 1 Li s 98 -0.932801 6 Li s + 53 0.852901 4 H s 33 0.843765 2 H s + 69 -0.728758 5 Li s 127 -0.717842 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.211568D-02 + Vector 19 Occ=0.000000D+00 E=-7.207797D-02 MO Center= 1.4D-01, -9.6D-01, 1.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.974127 2 H s 53 -0.971400 4 H s - 127 -0.809637 7 Li s 69 0.798435 5 Li s - 73 0.799940 5 Li s 131 -0.789481 7 Li s - 130 0.752841 7 Li pz 70 -0.739293 5 Li px - 72 0.723066 5 Li pz 128 -0.718529 7 Li px + 33 0.978764 2 H s 53 -0.975982 4 H s + 127 -0.810234 7 Li s 69 0.798909 5 Li s + 73 0.765029 5 Li s 130 0.754828 7 Li pz + 131 -0.754667 7 Li s 70 -0.741255 5 Li px + 72 0.724881 5 Li pz 128 -0.720359 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.907832D-02 + Vector 20 Occ=0.000000D+00 E=-6.904405D-02 MO Center= -1.5D-01, -3.4D+00, -1.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.391802 6 Li s 14 1.311484 1 Li s - 33 -1.172408 2 H s 53 -1.172607 4 H s - 10 -0.695356 1 Li s 69 0.692000 5 Li s - 127 0.683428 7 Li s 73 -0.567629 5 Li s - 131 -0.526493 7 Li s 98 -0.514177 6 Li s + 102 1.448858 6 Li s 14 1.378574 1 Li s + 33 -1.175406 2 H s 53 -1.175578 4 H s + 10 -0.699537 1 Li s 69 0.689165 5 Li s + 127 0.680677 7 Li s 73 -0.628720 5 Li s + 131 -0.586978 7 Li s 98 -0.518343 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.658160D-02 - MO Center= -8.0D-02, -1.5D+00, -7.9D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.655520D-02 + MO Center= -7.9D-02, -1.5D+00, -7.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.501410 1 Li s 102 -5.509097 6 Li s - 150 -2.446000 8 H s 43 2.411247 3 H s - 103 0.624524 6 Li px 105 0.613747 6 Li pz - 15 0.510653 1 Li px 17 0.502364 1 Li pz - 12 -0.453600 1 Li py 100 0.434346 6 Li py + 14 5.498595 1 Li s 102 -5.500397 6 Li s + 150 -2.451153 8 H s 43 2.417068 3 H s + 103 0.627749 6 Li px 105 0.617273 6 Li pz + 15 0.513305 1 Li px 17 0.504515 1 Li pz + 12 -0.454382 1 Li py 100 0.435721 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.597752D-02 + Vector 22 Occ=0.000000D+00 E=-6.588317D-02 MO Center= -3.3D-01, 3.2D+00, -2.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.492668 5 Li s 131 -3.443906 7 Li s - 127 1.576461 7 Li s 69 -1.562964 5 Li s - 33 -0.917830 2 H s 53 0.905220 4 H s - 74 -0.832846 5 Li px 134 0.828813 7 Li pz - 129 -0.824653 7 Li py 71 0.817623 5 Li py + 73 3.678770 5 Li s 131 -3.631968 7 Li s + 127 1.600625 7 Li s 69 -1.586781 5 Li s + 33 -0.938721 2 H s 53 0.925872 4 H s + 74 -0.861318 5 Li px 134 0.858271 7 Li pz + 129 -0.835151 7 Li py 71 0.828041 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.256948D-02 - MO Center= 2.3D-01, 8.7D-01, 2.9D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.247388D-02 + MO Center= 2.2D-01, 8.5D-01, 2.9D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.969889 7 Li px 76 0.954586 5 Li pz - 134 -0.850484 7 Li pz 74 0.801488 5 Li px - 73 0.472156 5 Li s 101 0.299943 6 Li pz - 11 0.294438 1 Li px 13 -0.289749 1 Li pz - 99 -0.289634 6 Li px 131 -0.285528 7 Li s + 132 -0.958305 7 Li px 76 0.941361 5 Li pz + 134 -0.838062 7 Li pz 74 0.782263 5 Li px + 73 0.487991 5 Li s 101 0.299591 6 Li pz + 11 0.294401 1 Li px 13 -0.287806 1 Li pz + 99 -0.288819 6 Li px 131 -0.283707 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.210990D-02 - MO Center= -1.3D+00, -5.4D-01, -1.3D+00, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.206991D-02 + MO Center= -1.2D+00, -5.5D-01, -1.3D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.915752 1 Li s 73 -4.945001 5 Li s - 131 -4.958784 7 Li s 102 3.978614 6 Li s - 16 2.654433 1 Li py 74 1.491173 5 Li px - 134 1.464773 7 Li pz 104 -1.003583 6 Li py - 150 -0.885514 8 H s 75 0.736303 5 Li py + 14 5.501357 1 Li s 73 -4.586028 5 Li s + 131 -4.601228 7 Li s 102 3.678964 6 Li s + 16 2.634391 1 Li py 74 1.451374 5 Li px + 134 1.419428 7 Li pz 104 -1.103211 6 Li py + 150 -0.907747 8 H s 15 -0.721342 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.181466D-02 - MO Center= 1.4D+00, -3.7D-01, 1.4D+00, r^2= 4.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.175727D-02 + MO Center= 1.4D+00, -4.0D-01, 1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.668514 6 Li s 73 -7.233825 5 Li s - 131 -7.261425 7 Li s 14 6.744852 1 Li s - 104 2.520688 6 Li py 76 -1.663606 5 Li pz - 132 -1.663178 7 Li px 75 1.135233 5 Li py - 133 1.124496 7 Li py 43 -0.817411 3 H s + 102 7.725082 6 Li s 73 -7.333372 5 Li s + 131 -7.363543 7 Li s 14 6.887399 1 Li s + 104 2.448136 6 Li py 76 -1.634959 5 Li pz + 132 -1.635094 7 Li px 75 1.145267 5 Li py + 133 1.134586 7 Li py 43 -0.795752 3 H s - Vector 26 Occ=0.000000D+00 E=-5.974762D-02 - MO Center= -2.1D-01, -1.9D+00, -2.1D-01, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.969745D-02 + MO Center= -2.1D-01, -1.9D+00, -2.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.418529 1 Li pz 15 2.369325 1 Li px - 105 2.256378 6 Li pz 103 -2.229690 6 Li px - 76 1.242292 5 Li pz 132 -1.246378 7 Li px - 74 1.228836 5 Li px 134 -1.203181 7 Li pz - 13 -0.761997 1 Li pz 11 0.747139 1 Li px + 17 -2.407480 1 Li pz 15 2.358565 1 Li px + 105 2.241255 6 Li pz 103 -2.214537 6 Li px + 132 -1.236502 7 Li px 74 1.228371 5 Li px + 76 1.232690 5 Li pz 134 -1.202959 7 Li pz + 13 -0.767399 1 Li pz 11 0.752424 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.878391D-02 - MO Center= 4.4D-02, 1.0D+00, -7.3D-04, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.854297D-02 + MO Center= 3.6D-02, 1.0D+00, -7.2D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.820767 1 Li s 102 2.792766 6 Li s - 131 -2.784569 7 Li s 73 -2.749964 5 Li s - 10 2.376139 1 Li s 98 2.209496 6 Li s - 69 -1.579844 5 Li s 127 -1.568640 7 Li s - 76 -0.890911 5 Li pz 134 0.892993 7 Li pz + 14 2.747494 1 Li s 131 -2.691103 7 Li s + 102 2.674107 6 Li s 73 -2.650205 5 Li s + 10 2.426552 1 Li s 98 2.253986 6 Li s + 69 -1.637866 5 Li s 127 -1.626239 7 Li s + 76 -0.870316 5 Li pz 132 -0.863826 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.083239D-02 - MO Center= -5.5D-02, -2.0D+00, -6.0D-02, r^2= 5.6D+01 + Vector 28 Occ=0.000000D+00 E=-5.064968D-02 + MO Center= -5.6D-02, -2.0D+00, -6.0D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.924973 6 Li s 73 -11.890650 5 Li s - 131 -11.830913 7 Li s 14 11.589013 1 Li s - 16 3.312907 1 Li py 104 3.219859 6 Li py - 33 -1.905635 2 H s 53 -1.901515 4 H s - 134 1.435821 7 Li pz 74 1.421612 5 Li px + 102 12.798452 6 Li s 73 -11.809542 5 Li s + 131 -11.750254 7 Li s 14 11.546262 1 Li s + 16 3.290414 1 Li py 104 3.194839 6 Li py + 33 -1.920406 2 H s 53 -1.915989 4 H s + 134 1.425783 7 Li pz 74 1.411768 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.788525D-02 - MO Center= -1.8D-01, -1.0D+00, -1.8D-01, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.776662D-02 + MO Center= -1.7D-01, -1.0D+00, -1.7D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.643727 1 Li s 102 -9.447740 6 Li s - 15 2.770443 1 Li px 17 2.690431 1 Li pz - 103 2.578825 6 Li px 105 2.501756 6 Li pz - 150 -2.050903 8 H s 43 1.904700 3 H s - 10 1.013275 1 Li s 98 -0.859510 6 Li s + 14 10.477015 1 Li s 102 -9.292983 6 Li s + 15 2.739798 1 Li px 17 2.661135 1 Li pz + 103 2.549973 6 Li px 105 2.473558 6 Li pz + 150 -2.046396 8 H s 43 1.900207 3 H s + 10 1.001738 1 Li s 98 -0.860078 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.677392D-02 - MO Center= 8.9D-02, -1.4D+00, 8.6D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.664647D-02 + MO Center= 8.9D-02, -1.4D+00, 8.5D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.091750 5 Li s 131 -14.947901 7 Li s - 69 3.481348 5 Li s 127 -3.470789 7 Li s - 105 2.659751 6 Li pz 103 -2.583346 6 Li px - 17 2.413161 1 Li pz 75 -2.403548 5 Li py - 15 -2.360890 1 Li px 133 2.363651 7 Li py + 73 15.434386 5 Li s 131 -15.297826 7 Li s + 69 3.485163 5 Li s 127 -3.474262 7 Li s + 105 2.675587 6 Li pz 103 -2.600992 6 Li px + 17 2.437409 1 Li pz 75 -2.419966 5 Li py + 15 -2.385437 1 Li px 133 2.380814 7 Li py - Vector 31 Occ=0.000000D+00 E=-4.376789D-02 - MO Center= -5.6D-02, -1.3D+00, -9.1D-03, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.340179D-02 + MO Center= -5.4D-02, -1.3D+00, -1.2D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.720885 5 Li s 131 -8.526663 7 Li s - 76 2.141387 5 Li pz 74 -2.129717 5 Li px - 134 2.135591 7 Li pz 132 -2.081079 7 Li px - 33 0.841636 2 H s 53 -0.832292 4 H s - 15 -0.677341 1 Li px 17 0.678530 1 Li pz + 73 7.837206 5 Li s 131 -7.668609 7 Li s + 76 1.985995 5 Li pz 74 -1.972314 5 Li px + 134 1.978451 7 Li pz 132 -1.931092 7 Li px + 33 0.837958 2 H s 53 -0.829776 4 H s + 15 -0.589047 1 Li px 17 0.589795 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.205402D-02 - MO Center= 8.2D-02, 1.3D+00, 3.3D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.167257D-02 + MO Center= 8.1D-02, 1.3D+00, 3.5D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.479914 6 Li s 131 -16.044409 7 Li s - 14 15.826645 1 Li s 73 -15.903834 5 Li s - 75 3.572159 5 Li py 133 3.557659 7 Li py - 104 2.502284 6 Li py 16 2.304318 1 Li py - 134 2.046357 7 Li pz 74 1.960752 5 Li px + 102 16.195200 6 Li s 131 -15.830312 7 Li s + 14 15.716612 1 Li s 73 -15.726716 5 Li s + 75 3.538235 5 Li py 133 3.519707 7 Li py + 104 2.463344 6 Li py 16 2.277668 1 Li py + 134 2.012765 7 Li pz 74 1.933810 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.342026D-02 - MO Center= 1.5D-01, 3.2D-01, 1.6D-01, r^2= 9.8D+01 + Vector 33 Occ=0.000000D+00 E=-3.303636D-02 + MO Center= 1.4D-01, 3.4D-01, 1.5D-01, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.485179 1 Li s 102 -42.226005 6 Li s - 15 5.317508 1 Li px 103 5.317535 6 Li px - 17 5.275418 1 Li pz 104 -5.254381 6 Li py - 105 5.189593 6 Li pz 16 4.895902 1 Li py - 74 3.069799 5 Li px 134 3.031982 7 Li pz + 14 41.870099 1 Li s 102 -41.580450 6 Li s + 15 5.248303 1 Li px 103 5.239160 6 Li px + 17 5.205270 1 Li pz 104 -5.164204 6 Li py + 105 5.116791 6 Li pz 16 4.816888 1 Li py + 74 3.033176 5 Li px 134 2.994728 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.963599D-02 - MO Center= -9.1D-02, -1.6D+00, -1.1D-01, r^2= 6.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.951580D-02 + MO Center= -1.0D-01, -1.6D+00, -1.2D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.251051 1 Li s 102 -22.143566 6 Li s - 15 5.125163 1 Li px 103 5.061612 6 Li px - 105 5.083090 6 Li pz 17 5.013399 1 Li pz - 16 -2.545800 1 Li py 104 2.252706 6 Li py - 98 1.340589 6 Li s 12 1.296972 1 Li py + 14 21.662077 1 Li s 102 -21.382811 6 Li s + 15 5.054233 1 Li px 103 4.972286 6 Li px + 105 4.977366 6 Li pz 17 4.934930 1 Li pz + 16 -2.596805 1 Li py 104 2.343727 6 Li py + 98 1.347095 6 Li s 12 1.290676 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.883529D-02 - MO Center= 8.5D-01, 4.1D-01, 8.3D-01, r^2= 7.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.854141D-02 + MO Center= 3.6D-01, -3.9D-02, 3.5D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.034736 5 Li s 131 -15.014527 7 Li s - 74 -5.330174 5 Li px 134 5.326161 7 Li pz - 17 4.293508 1 Li pz 15 -4.223084 1 Li px - 105 -2.004486 6 Li pz 103 1.972603 6 Li px - 75 -1.838150 5 Li py 133 1.801701 7 Li py + 17 -3.893034 1 Li pz 15 3.810395 1 Li px + 105 3.741130 6 Li pz 103 -3.710039 6 Li px + 74 3.637443 5 Li px 134 -3.565073 7 Li pz + 73 -3.496409 5 Li s 131 3.434288 7 Li s + 132 -1.853018 7 Li px 76 1.816556 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.857095D-02 - MO Center= -8.5D-01, 1.4D+00, -7.6D-01, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.772320D-02 + MO Center= -4.4D-01, 7.5D-01, -3.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.843571 7 Li s 73 22.703080 5 Li s - 76 5.940296 5 Li pz 132 -5.915913 7 Li px - 103 -4.360562 6 Li px 105 4.356406 6 Li pz - 75 -3.349243 5 Li py 133 3.330938 7 Li py - 134 2.824623 7 Li pz 74 -2.654628 5 Li px + 131 -21.111727 7 Li s 73 20.875461 5 Li s + 76 5.228520 5 Li pz 132 -5.205054 7 Li px + 134 4.145530 7 Li pz 74 -3.998736 5 Li px + 75 -2.256023 5 Li py 133 2.246803 7 Li py + 103 -2.063105 6 Li px 105 2.039036 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.722698D-02 - MO Center= -8.5D-02, 2.6D-01, -7.4D-02, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.679133D-02 + MO Center= -1.3D-02, 1.4D+00, 9.7D-03, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.758258 5 Li s 131 -16.521852 7 Li s - 75 -4.659274 5 Li py 133 4.612764 7 Li py - 17 4.116008 1 Li pz 15 -4.088908 1 Li px - 105 3.075394 6 Li pz 103 -3.003803 6 Li px - 127 2.853276 7 Li s 69 -2.835548 5 Li s + 73 23.900327 5 Li s 131 -23.765700 7 Li s + 75 -5.557021 5 Li py 133 5.511045 7 Li py + 17 4.485820 1 Li pz 15 -4.443949 1 Li px + 105 3.784763 6 Li pz 103 -3.719279 6 Li px + 134 3.126175 7 Li pz 74 -3.066380 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.536066D-02 - MO Center= 1.9D-02, -5.0D-01, -7.9D-03, r^2= 7.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.510173D-02 + MO Center= 3.6D-02, -6.1D-01, 9.8D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.380464 6 Li s 73 -23.345456 5 Li s - 131 -23.241175 7 Li s 14 21.900322 1 Li s - 104 4.772730 6 Li py 16 4.476798 1 Li py - 103 -3.468621 6 Li px 105 -3.391345 6 Li pz - 76 -3.305045 5 Li pz 134 3.255740 7 Li pz + 102 25.100315 6 Li s 73 -23.309702 5 Li s + 131 -23.113245 7 Li s 14 22.018305 1 Li s + 104 4.720667 6 Li py 16 4.493001 1 Li py + 103 -3.463881 6 Li px 105 -3.395831 6 Li pz + 76 -3.218322 5 Li pz 134 3.183889 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.299022D-02 - MO Center= -2.2D-01, 1.5D+00, -2.6D-01, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.230741D-02 + MO Center= -2.6D-01, 1.7D+00, -3.0D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.456270 6 Li s 14 -7.839211 1 Li s - 69 4.652678 5 Li s 127 4.623974 7 Li s - 10 -3.862748 1 Li s 130 -2.065752 7 Li pz - 70 -2.036063 5 Li px 15 -1.727761 1 Li px - 17 -1.706425 1 Li pz 72 1.713747 5 Li pz + 102 14.215261 6 Li s 14 -8.512339 1 Li s + 69 4.421589 5 Li s 127 4.396022 7 Li s + 10 -4.159665 1 Li s 73 -2.886845 5 Li s + 131 -2.697654 7 Li s 130 -2.061213 7 Li pz + 70 -2.033158 5 Li px 76 -1.870044 5 Li pz - Vector 40 Occ=0.000000D+00 E=-2.025478D-02 - MO Center= -1.3D-01, -2.6D+00, -1.4D-01, r^2= 5.0D+01 + Vector 40 Occ=0.000000D+00 E=-2.010178D-02 + MO Center= -1.3D-01, -2.6D+00, -1.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.006138 1 Li s 102 -35.605855 6 Li s - 98 -9.869474 6 Li s 15 5.789619 1 Li px - 17 5.716305 1 Li pz 103 4.992223 6 Li px - 105 4.902654 6 Li pz 16 3.511670 1 Li py - 69 3.288952 5 Li s 99 3.278963 6 Li px + 14 39.185609 1 Li s 102 -35.669823 6 Li s + 98 -9.950157 6 Li s 15 5.932012 1 Li px + 17 5.857230 1 Li pz 103 5.030489 6 Li px + 105 4.939406 6 Li pz 16 3.651096 1 Li py + 69 3.347847 5 Li s 127 3.328959 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.968318D-02 - MO Center= 1.5D-01, -1.7D+00, 1.4D-01, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.954352D-02 + MO Center= 1.9D-01, -1.7D+00, 1.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.855959 1 Li s 102 -43.709420 6 Li s - 10 10.199592 1 Li s 103 6.643503 6 Li px - 105 6.509294 6 Li pz 15 6.325979 1 Li px - 17 6.239073 1 Li pz 98 -4.403029 6 Li s - 104 -3.960022 6 Li py 11 3.687652 1 Li px + 14 45.427529 1 Li s 102 -43.719235 6 Li s + 10 10.103861 1 Li s 103 6.659673 6 Li px + 105 6.523330 6 Li pz 15 6.250354 1 Li px + 17 6.163205 1 Li pz 98 -4.283894 6 Li s + 104 -4.010250 6 Li py 11 3.657752 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.594539D-03 - MO Center= 9.7D-02, 1.0D+00, 1.1D-01, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E=-1.528828D-03 + MO Center= 9.8D-02, 1.0D+00, 1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.125899 5 Li s 131 7.153843 7 Li s - 14 -6.451148 1 Li s 102 -6.422593 6 Li s - 98 -3.399280 6 Li s 43 -2.772143 3 H s - 10 -2.629695 1 Li s 150 -2.452148 8 H s - 33 1.578723 2 H s 53 1.573813 4 H s + 73 7.121874 5 Li s 131 7.150117 7 Li s + 14 -6.491159 1 Li s 102 -6.374250 6 Li s + 98 -3.400184 6 Li s 43 -2.770144 3 H s + 10 -2.650500 1 Li s 150 -2.450672 8 H s + 33 1.581742 2 H s 53 1.576837 4 H s - Vector 43 Occ=0.000000D+00 E= 3.181481D-03 + Vector 43 Occ=0.000000D+00 E= 3.247037D-03 MO Center= 2.8D-01, -4.8D-01, 2.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.353373 5 Li s 131 -6.170578 7 Li s - 15 -1.626085 1 Li px 17 1.626829 1 Li pz - 33 -1.475305 2 H s 53 1.475931 4 H s - 70 -1.184665 5 Li px 130 1.180232 7 Li pz - 76 1.041684 5 Li pz 101 1.036054 6 Li pz + 73 6.210919 5 Li s 131 -6.038275 7 Li s + 15 -1.607079 1 Li px 17 1.608874 1 Li pz + 33 -1.454974 2 H s 53 1.454846 4 H s + 70 -1.175850 5 Li px 130 1.171727 7 Li pz + 101 1.033135 6 Li pz 76 1.025577 5 Li pz - Vector 44 Occ=0.000000D+00 E= 4.317500D-03 - MO Center= -3.6D-01, -5.2D-01, -3.3D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 4.386511D-03 + MO Center= -3.5D-01, -5.2D-01, -3.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.270414 5 Li s 131 -13.693909 7 Li s - 53 3.791085 4 H s 33 -3.757073 2 H s - 105 2.190858 6 Li pz 103 -2.107273 6 Li px - 75 -1.977114 5 Li py 74 -1.859573 5 Li px - 133 1.833472 7 Li py 134 1.815394 7 Li pz + 73 14.145764 5 Li s 131 -13.646183 7 Li s + 53 3.799425 4 H s 33 -3.771605 2 H s + 105 2.174025 6 Li pz 103 -2.098228 6 Li px + 75 -1.951401 5 Li py 74 -1.835742 5 Li px + 133 1.826169 7 Li py 134 1.801925 7 Li pz - Vector 45 Occ=0.000000D+00 E= 5.074229D-03 - MO Center= -4.8D-02, 5.9D-01, -7.1D-02, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 5.268372D-03 + MO Center= -4.9D-02, 6.3D-01, -6.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.324994 1 Li s 131 -10.650229 7 Li s - 73 -9.943531 5 Li s 102 9.215182 6 Li s - 133 2.481456 7 Li py 75 2.407189 5 Li py - 43 1.972426 3 H s 150 1.856615 8 H s - 71 -1.721425 5 Li py 129 -1.699130 7 Li py + 14 11.451345 1 Li s 131 -10.727720 7 Li s + 73 -10.142854 5 Li s 102 9.365034 6 Li s + 133 2.504843 7 Li py 75 2.447876 5 Li py + 43 1.971559 3 H s 150 1.857744 8 H s + 71 -1.720266 5 Li py 129 -1.702090 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.087069D-02 - MO Center= -1.9D-02, -1.2D+00, -2.0D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.094039D-02 + MO Center= -1.6D-02, -1.2D+00, -1.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.060293 1 Li s 98 -7.639662 6 Li s - 11 3.095818 1 Li px 13 3.061517 1 Li pz - 99 3.010772 6 Li px 101 2.961765 6 Li pz - 100 -1.677072 6 Li py 12 1.504664 1 Li py - 15 -0.966167 1 Li px 17 -0.911952 1 Li pz + 10 8.059882 1 Li s 98 -7.645763 6 Li s + 11 3.092967 1 Li px 13 3.057887 1 Li pz + 99 3.011167 6 Li px 101 2.961344 6 Li pz + 100 -1.681026 6 Li py 12 1.505119 1 Li py + 15 -0.977462 1 Li px 17 -0.926519 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.163417D-02 - MO Center= -2.5D-02, 8.5D-01, -4.4D-03, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.179388D-02 + MO Center= -2.6D-02, 8.4D-01, -4.1D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.467554 5 Li s 131 -3.447129 7 Li s - 69 2.789100 5 Li s 127 -2.766006 7 Li s - 75 -1.952715 5 Li py 133 1.959519 7 Li py - 72 1.707823 5 Li pz 128 -1.671292 7 Li px - 130 1.657356 7 Li pz 70 -1.630032 5 Li px + 73 3.481019 5 Li s 131 -3.463503 7 Li s + 69 2.781417 5 Li s 127 -2.758012 7 Li s + 75 -1.966241 5 Li py 133 1.973993 7 Li py + 72 1.710346 5 Li pz 128 -1.674322 7 Li px + 130 1.660017 7 Li pz 70 -1.632923 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.787905D-02 - MO Center= -4.0D-02, -2.6D-01, -2.6D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.790911D-02 + MO Center= -3.9D-02, -2.6D-01, -2.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.107841 1 Li s 73 -11.471649 5 Li s - 131 -11.309178 7 Li s 102 11.048187 6 Li s - 69 -7.703142 5 Li s 127 -7.725185 7 Li s - 53 3.498525 4 H s 33 3.467514 2 H s - 16 2.947720 1 Li py 104 2.499205 6 Li py + 14 14.162020 1 Li s 73 -11.519979 5 Li s + 131 -11.356763 7 Li s 102 11.089565 6 Li s + 69 -7.714845 5 Li s 127 -7.736969 7 Li s + 53 3.496767 4 H s 33 3.465862 2 H s + 16 2.959307 1 Li py 104 2.508561 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.810668D-02 - MO Center= -1.1D-02, -6.6D-01, 1.8D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.817165D-02 + MO Center= -2.5D-02, -6.6D-01, 2.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.131137 7 Li s 73 17.131714 5 Li s - 127 4.241337 7 Li s 69 -3.947060 5 Li s - 33 3.743974 2 H s 53 -3.214166 4 H s - 133 2.631495 7 Li py 103 -2.566109 6 Li px - 105 2.514261 6 Li pz 75 -2.494908 5 Li py + 131 -18.283615 7 Li s 73 17.159151 5 Li s + 127 4.258924 7 Li s 69 -3.920350 5 Li s + 33 3.772513 2 H s 53 -3.179401 4 H s + 133 2.654182 7 Li py 103 -2.582611 6 Li px + 105 2.519640 6 Li pz 132 -2.515491 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.842018D-02 - MO Center= 1.8D-01, -1.0D+00, -4.5D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.844914D-02 + MO Center= 1.9D-01, -1.0D+00, -6.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.323199 5 Li s 102 -11.292458 6 Li s - 14 -9.980964 1 Li s 131 9.744651 7 Li s - 98 7.164417 6 Li s 10 6.452937 1 Li s - 53 -5.718590 4 H s 33 -5.434220 2 H s - 69 -4.280884 5 Li s 127 -3.910249 7 Li s + 73 11.492572 5 Li s 102 -11.352706 6 Li s + 14 -10.053006 1 Li s 131 9.706555 7 Li s + 98 7.146107 6 Li s 10 6.457048 1 Li s + 53 -5.742915 4 H s 33 -5.419635 2 H s + 69 -4.285862 5 Li s 127 -3.869624 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.233074D-02 - MO Center= -1.3D-02, 1.8D+00, -7.1D-04, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.233347D-02 + MO Center= -1.3D-02, 1.8D+00, -5.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.495062 3 H s 150 -6.881410 8 H s - 102 6.782694 6 Li s 14 -5.669098 1 Li s - 98 2.826796 6 Li s 42 -2.233135 3 H s - 149 2.232989 8 H s 10 -1.300343 1 Li s - 69 -1.001027 5 Li s 104 1.004592 6 Li py + 43 7.504212 3 H s 150 -6.891482 8 H s + 102 6.738975 6 Li s 14 -5.609280 1 Li s + 98 2.898133 6 Li s 42 -2.233460 3 H s + 149 2.233063 8 H s 10 -1.378493 1 Li s + 69 -0.999575 5 Li s 104 0.993262 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.499295D-02 - MO Center= 1.9D-02, 4.3D-01, 6.5D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.507079D-02 + MO Center= 2.0D-02, 4.3D-01, 6.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.238102 6 Li s 14 10.897107 1 Li s - 10 -9.383973 1 Li s 98 8.933023 6 Li s - 12 -2.504524 1 Li py 100 2.439010 6 Li py - 104 -2.440992 6 Li py 16 2.259970 1 Li py - 132 1.521467 7 Li px 74 1.496057 5 Li px + 102 -11.383593 6 Li s 14 11.016925 1 Li s + 10 -9.345999 1 Li s 98 8.899552 6 Li s + 12 -2.498906 1 Li py 104 -2.465952 6 Li py + 100 2.432916 6 Li py 16 2.279051 1 Li py + 132 1.536617 7 Li px 74 1.508310 5 Li px - Vector 53 Occ=0.000000D+00 E= 3.910779D-02 - MO Center= 4.5D-02, -3.8D-01, -6.7D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.917644D-02 + MO Center= 4.5D-02, -3.8D-01, -5.8D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.265874 1 Li px 17 -2.258662 1 Li pz - 105 2.175217 6 Li pz 103 -2.093466 6 Li px - 101 -1.882870 6 Li pz 99 1.840491 6 Li px - 74 1.789316 5 Li px 11 -1.726962 1 Li px - 13 1.724625 1 Li pz 134 -1.729315 7 Li pz + 15 2.271217 1 Li px 17 -2.263934 1 Li pz + 105 2.185609 6 Li pz 103 -2.103658 6 Li px + 101 -1.884218 6 Li pz 99 1.842030 6 Li px + 74 1.794912 5 Li px 11 -1.726583 1 Li px + 134 -1.735082 7 Li pz 13 1.724525 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.317993D-02 + Vector 54 Occ=0.000000D+00 E= 4.322695D-02 MO Center= -1.8D-01, -1.2D+00, -1.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.119688 7 Li s 73 -3.094345 5 Li s - 127 2.867299 7 Li s 69 -2.820122 5 Li s - 13 -1.907925 1 Li pz 11 1.870157 1 Li px - 71 1.645069 5 Li py 129 -1.641504 7 Li py - 101 -1.549557 6 Li pz 99 1.522790 6 Li px + 131 -3.092239 7 Li s 73 3.067443 5 Li s + 127 -2.875395 7 Li s 69 2.828171 5 Li s + 13 1.908882 1 Li pz 11 -1.871093 1 Li px + 71 -1.649375 5 Li py 129 1.645896 7 Li py + 101 1.550102 6 Li pz 99 -1.523313 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.557420D-02 + Vector 55 Occ=0.000000D+00 E= 4.562079D-02 MO Center= -8.8D-02, -2.1D+00, -9.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.655622 6 Li s 14 31.413362 1 Li s - 98 7.347795 6 Li s 10 -6.660174 1 Li s - 15 5.165778 1 Li px 103 5.168329 6 Li px - 17 5.098654 1 Li pz 105 5.081293 6 Li pz - 99 -1.521793 6 Li px 101 -1.489192 6 Li pz + 102 -31.769302 6 Li s 14 31.515565 1 Li s + 98 7.352631 6 Li s 10 -6.667459 1 Li s + 15 5.181283 1 Li px 103 5.185647 6 Li px + 17 5.114119 1 Li pz 105 5.098150 6 Li pz + 99 -1.522130 6 Li px 101 -1.489389 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.120361D-02 + Vector 56 Occ=0.000000D+00 E= 5.123342D-02 MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.874193 1 Li s 69 9.789553 5 Li s - 127 9.790871 7 Li s 131 -8.437616 7 Li s - 73 -8.375133 5 Li s 102 7.485140 6 Li s - 10 -7.230029 1 Li s 98 -5.928351 6 Li s - 33 -5.165620 2 H s 53 -5.123340 4 H s + 14 9.935226 1 Li s 69 9.786545 5 Li s + 127 9.787492 7 Li s 131 -8.501768 7 Li s + 73 -8.439751 5 Li s 102 7.555011 6 Li s + 10 -7.231756 1 Li s 98 -5.934250 6 Li s + 33 -5.162806 2 H s 53 -5.120924 4 H s - Vector 57 Occ=0.000000D+00 E= 6.158387D-02 - MO Center= 7.4D-03, 5.0D-01, 1.6D-02, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.170351D-02 + MO Center= 7.1D-03, 5.1D-01, 1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.693008 5 Li s 131 -14.529747 7 Li s - 127 5.999522 7 Li s 69 -5.929555 5 Li s - 53 5.187692 4 H s 33 -5.122394 2 H s - 134 2.540999 7 Li pz 74 -2.510029 5 Li px - 75 -2.432788 5 Li py 76 2.436212 5 Li pz + 73 14.822473 5 Li s 131 -14.659494 7 Li s + 127 6.003827 7 Li s 69 -5.931406 5 Li s + 53 5.187911 4 H s 33 -5.122100 2 H s + 134 2.565376 7 Li pz 74 -2.533791 5 Li px + 75 -2.452150 5 Li py 76 2.460920 5 Li pz - Vector 58 Occ=0.000000D+00 E= 6.689898D-02 - MO Center= 1.2D-02, -3.0D-01, -1.8D-04, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.694980D-02 + MO Center= 1.3D-02, -3.0D-01, -4.2D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.769572 1 Li s 69 -4.467796 5 Li s - 127 -4.299112 7 Li s 98 4.069912 6 Li s - 33 -2.936939 2 H s 53 -2.797373 4 H s - 14 2.402239 1 Li s 100 1.957443 6 Li py - 43 1.909632 3 H s 12 1.882343 1 Li py + 10 4.780229 1 Li s 69 -4.488439 5 Li s + 127 -4.317579 7 Li s 98 4.080491 6 Li s + 33 -2.927608 2 H s 53 -2.786268 4 H s + 14 2.384398 1 Li s 100 1.962427 6 Li py + 43 1.913654 3 H s 12 1.887652 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.580852D-02 + Vector 59 Occ=0.000000D+00 E= 7.584319D-02 MO Center= -1.7D-01, -4.4D-01, -1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.169844 6 Li s 73 -7.491944 5 Li s - 131 -7.490315 7 Li s 33 4.109730 2 H s - 53 4.125569 4 H s 69 -4.021998 5 Li s - 127 -4.004953 7 Li s 104 2.209221 6 Li py - 103 -1.989865 6 Li px 105 -1.944950 6 Li pz + 102 14.271802 6 Li s 73 -7.504286 5 Li s + 131 -7.501525 7 Li s 33 4.111612 2 H s + 53 4.127134 4 H s 69 -4.014759 5 Li s + 127 -3.998130 7 Li s 104 2.221034 6 Li py + 103 -2.003670 6 Li px 105 -1.958613 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.728755D-02 + Vector 60 Occ=0.000000D+00 E= 7.730687D-02 MO Center= 1.3D-01, -6.0D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.227833 1 Li s 102 -22.091528 6 Li s - 98 -4.776201 6 Li s 10 4.278307 1 Li s - 15 3.462744 1 Li px 17 3.429446 1 Li pz - 103 2.789427 6 Li px 105 2.738715 6 Li pz - 16 2.698965 1 Li py 99 2.457518 6 Li px + 14 26.307919 1 Li s 102 -22.127066 6 Li s + 98 -4.772009 6 Li s 10 4.266719 1 Li s + 15 3.473933 1 Li px 17 3.440609 1 Li pz + 103 2.793788 6 Li px 105 2.743024 6 Li pz + 16 2.708655 1 Li py 99 2.457519 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.256246D-01 + Vector 61 Occ=0.000000D+00 E= 1.256565D-01 MO Center= -4.3D-02, -1.5D-01, -4.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.498025 5 Li s 127 2.497759 7 Li s - 14 2.175946 1 Li s 73 -1.717681 5 Li s - 131 -1.706798 7 Li s 102 1.112751 6 Li s - 43 -0.971503 3 H s 85 -0.970779 5 Li dxz - 143 -0.971587 7 Li dxz 6 -0.898466 1 Li s + 69 2.503597 5 Li s 127 2.503332 7 Li s + 14 2.189468 1 Li s 73 -1.728929 5 Li s + 131 -1.717968 7 Li s 102 1.121789 6 Li s + 43 -0.973112 3 H s 85 -0.970739 5 Li dxz + 143 -0.971546 7 Li dxz 130 -0.904716 7 Li pz - Vector 62 Occ=0.000000D+00 E= 1.276234D-01 + Vector 62 Occ=0.000000D+00 E= 1.276255D-01 MO Center= -1.6D-02, 4.3D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.572843 7 Li dxy 87 0.559963 5 Li dyz - 84 0.555010 5 Li dxy 145 -0.544794 7 Li dyz - 88 0.486457 5 Li dzz 141 -0.485654 7 Li dxx - 83 -0.464182 5 Li dxx 146 0.457461 7 Li dzz - 117 -0.214856 6 Li dzz 29 -0.213625 1 Li dzz + 142 -0.572862 7 Li dxy 87 0.559946 5 Li dyz + 84 0.555045 5 Li dxy 145 -0.544826 7 Li dyz + 88 0.486432 5 Li dzz 141 -0.485691 7 Li dxx + 83 -0.464208 5 Li dxx 146 0.457441 7 Li dzz + 117 -0.214909 6 Li dzz 29 -0.213682 1 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.358384D-01 - MO Center= -2.1D-02, -4.6D-01, -7.1D-03, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.358436D-01 + MO Center= -2.1D-02, -4.6D-01, -7.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.042590 8 H s 43 1.871878 3 H s - 98 0.983829 6 Li s 14 0.947485 1 Li s - 27 -0.661018 1 Li dyy 149 -0.652112 8 H s - 100 0.601510 6 Li py 115 0.584538 6 Li dyy - 10 -0.576840 1 Li s 84 0.570303 5 Li dxy + 150 -2.042633 8 H s 43 1.871394 3 H s + 98 0.983451 6 Li s 14 0.951987 1 Li s + 27 -0.661063 1 Li dyy 149 -0.652322 8 H s + 100 0.601557 6 Li py 115 0.584548 6 Li dyy + 10 -0.577526 1 Li s 84 0.570264 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.469482D-01 - MO Center= -6.9D-04, 7.7D-02, 5.1D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.469522D-01 + MO Center= -7.0D-04, 7.7D-02, 5.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.155192 2 H s 53 -3.132720 4 H s - 85 -0.642364 5 Li dxz 143 0.638401 7 Li dxz - 87 0.593917 5 Li dyz 142 -0.586102 7 Li dxy - 145 0.542098 7 Li dyz 84 -0.539176 5 Li dxy - 144 -0.536646 7 Li dyy 86 0.529699 5 Li dyy + 33 3.154539 2 H s 53 -3.132089 4 H s + 85 -0.642384 5 Li dxz 143 0.638425 7 Li dxz + 87 0.593899 5 Li dyz 142 -0.586103 7 Li dxy + 145 0.542083 7 Li dyz 84 -0.539183 5 Li dxy + 144 -0.536676 7 Li dyy 86 0.529730 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.573176D-01 + Vector 65 Occ=0.000000D+00 E= 1.573223D-01 MO Center= -7.5D-02, -6.1D-01, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.634092 5 Li dxy 145 -0.621004 7 Li dyz - 28 -0.606248 1 Li dyz 25 0.595334 1 Li dxy - 116 0.574505 6 Li dyz 113 -0.567284 6 Li dxy - 142 -0.514265 7 Li dxy 87 0.504427 5 Li dyz - 9 0.475863 1 Li pz 7 -0.466537 1 Li px + 84 0.634020 5 Li dxy 145 -0.620928 7 Li dyz + 28 -0.606260 1 Li dyz 25 0.595346 1 Li dxy + 116 0.574548 6 Li dyz 113 -0.567327 6 Li dxy + 142 -0.514297 7 Li dxy 87 0.504459 5 Li dyz + 9 0.475879 1 Li pz 7 -0.466558 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.788019D-01 + Vector 66 Occ=0.000000D+00 E= 1.788088D-01 MO Center= 1.6D-02, -6.7D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.068180 1 Li s 69 -3.720913 5 Li s - 127 -3.734237 7 Li s 98 3.691451 6 Li s - 32 -1.750970 2 H s 52 -1.751216 4 H s - 12 1.479646 1 Li py 100 1.423864 6 Li py - 130 0.819787 7 Li pz 70 0.797026 5 Li px + 10 4.069312 1 Li s 69 -3.721283 5 Li s + 127 -3.734589 7 Li s 98 3.692812 6 Li s + 32 -1.751161 2 H s 52 -1.751373 4 H s + 12 1.479886 1 Li py 100 1.424159 6 Li py + 130 0.819853 7 Li pz 70 0.797102 5 Li px - Vector 67 Occ=0.000000D+00 E= 1.803536D-01 + Vector 67 Occ=0.000000D+00 E= 1.803560D-01 MO Center= 4.2D-02, -3.7D-01, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.777073 2 H s 53 -1.784722 4 H s - 145 0.658649 7 Li dyz 84 -0.642122 5 Li dxy - 52 0.602516 4 H s 32 -0.593575 2 H s - 87 0.593322 5 Li dyz 142 -0.590098 7 Li dxy - 86 -0.499952 5 Li dyy 144 0.493593 7 Li dyy + 33 1.776835 2 H s 53 -1.784507 4 H s + 145 0.658685 7 Li dyz 84 -0.642180 5 Li dxy + 52 0.602464 4 H s 32 -0.593460 2 H s + 87 0.593362 5 Li dyz 142 -0.590110 7 Li dxy + 86 -0.499918 5 Li dyy 144 0.493563 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 2.071430D-01 + Vector 68 Occ=0.000000D+00 E= 2.071622D-01 MO Center= -4.7D-02, 4.2D-01, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.052672 7 Li s 69 -1.870211 5 Li s - 53 -1.858963 4 H s 33 1.821066 2 H s - 73 -1.580974 5 Li s 131 1.510443 7 Li s - 143 -1.307785 7 Li dxz 85 1.270647 5 Li dxz - 130 -1.193768 7 Li pz 70 1.123237 5 Li px + 127 2.054993 7 Li s 69 -1.871202 5 Li s + 53 -1.857828 4 H s 33 1.819487 2 H s + 73 -1.569726 5 Li s 131 1.498279 7 Li s + 143 -1.307881 7 Li dxz 85 1.270499 5 Li dxz + 130 -1.194517 7 Li pz 70 1.123598 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.092086D-01 + Vector 69 Occ=0.000000D+00 E= 2.092143D-01 MO Center= 7.9D-02, -1.1D+00, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -1.951253 5 Li s 10 1.828407 1 Li s - 98 1.775880 6 Li s 127 -1.733506 7 Li s - 32 -1.378259 2 H s 52 -1.351115 4 H s - 26 1.034820 1 Li dxz 114 0.974710 6 Li dxz - 71 0.862829 5 Li py 129 0.846173 7 Li py + 69 -1.952444 5 Li s 10 1.829011 1 Li s + 98 1.776530 6 Li s 127 -1.733160 7 Li s + 32 -1.378757 2 H s 52 -1.351392 4 H s + 26 1.034860 1 Li dxz 114 0.974713 6 Li dxz + 71 0.863135 5 Li py 129 0.846407 7 Li py - Vector 70 Occ=0.000000D+00 E= 2.128571D-01 + Vector 70 Occ=0.000000D+00 E= 2.128629D-01 MO Center= -1.0D-01, -9.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.807003 1 Li dxx 29 -0.801234 1 Li dzz - 112 0.774862 6 Li dxx 117 -0.773894 6 Li dzz - 28 0.494577 1 Li dyz 25 -0.480033 1 Li dxy - 131 0.433469 7 Li s 53 -0.425544 4 H s - 73 -0.418457 5 Li s 128 0.403804 7 Li px + 24 0.806960 1 Li dxx 29 -0.801176 1 Li dzz + 112 0.774910 6 Li dxx 117 -0.773925 6 Li dzz + 28 0.494575 1 Li dyz 25 -0.480025 1 Li dxy + 131 0.432354 7 Li s 53 -0.425826 4 H s + 73 -0.417188 5 Li s 128 0.404264 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.268133D-01 - MO Center= 5.6D-02, -2.6D-01, 4.7D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.268202D-01 + MO Center= 5.7D-02, -2.5D-01, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.051187 1 Li s 33 2.857159 2 H s - 53 2.837426 4 H s 98 -2.518994 6 Li s - 32 1.763556 2 H s 52 1.761397 4 H s - 73 -1.520022 5 Li s 131 -1.508100 7 Li s - 6 -1.343108 1 Li s 7 -1.184617 1 Li px + 14 3.056630 1 Li s 33 2.877297 2 H s + 53 2.857520 4 H s 98 -2.526102 6 Li s + 32 1.776711 2 H s 52 1.774559 4 H s + 73 -1.533415 5 Li s 131 -1.521506 7 Li s + 6 -1.342338 1 Li s 7 -1.183028 1 Li px - Vector 72 Occ=0.000000D+00 E= 2.273746D-01 + Vector 72 Occ=0.000000D+00 E= 2.273819D-01 MO Center= -1.0D-01, -2.6D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.455745 6 Li s 33 3.035852 2 H s - 53 3.031630 4 H s 10 -2.377581 1 Li s - 32 1.969101 2 H s 52 1.969912 4 H s - 131 -1.698513 7 Li s 73 -1.683598 5 Li s - 94 -1.469639 6 Li s 95 1.306577 6 Li px + 102 3.459098 6 Li s 33 3.016350 2 H s + 53 3.012281 4 H s 10 -2.374601 1 Li s + 32 1.957300 2 H s 52 1.958116 4 H s + 131 -1.691043 7 Li s 73 -1.676074 5 Li s + 94 -1.469386 6 Li s 95 1.307233 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.344022D-01 + Vector 73 Occ=0.000000D+00 E= 2.344055D-01 MO Center= -6.1D-02, -3.8D-01, -6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.153496 1 Li s 14 -1.990248 1 Li s - 98 -1.340345 6 Li s 84 -0.960833 5 Li dxy - 145 -0.944078 7 Li dyz 142 -0.928070 7 Li dxy - 102 0.921818 6 Li s 87 -0.910018 5 Li dyz - 43 -0.804612 3 H s 7 0.726580 1 Li px + 10 2.153445 1 Li s 14 -1.993880 1 Li s + 98 -1.340428 6 Li s 84 -0.960901 5 Li dxy + 145 -0.944141 7 Li dyz 102 0.923975 6 Li s + 142 -0.928200 7 Li dxy 87 -0.910150 5 Li dyz + 43 -0.804589 3 H s 7 0.726885 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.561577D-01 + Vector 74 Occ=0.000000D+00 E= 2.561667D-01 MO Center= -8.6D-03, -1.9D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.394798 2 H s 53 2.364722 4 H s - 69 -1.183392 5 Li s 127 -1.186965 7 Li s - 42 1.093292 3 H s 85 0.960138 5 Li dxz - 149 0.959868 8 H s 143 0.952678 7 Li dxz - 98 -0.761669 6 Li s 43 -0.685397 3 H s + 33 2.394738 2 H s 53 2.364699 4 H s + 69 -1.183773 5 Li s 127 -1.187311 7 Li s + 42 1.093620 3 H s 85 0.960235 5 Li dxz + 149 0.960211 8 H s 143 0.952770 7 Li dxz + 98 -0.761260 6 Li s 43 -0.685462 3 H s - Vector 75 Occ=0.000000D+00 E= 2.852947D-01 + Vector 75 Occ=0.000000D+00 E= 2.853054D-01 MO Center= -3.3D-02, 4.0D-02, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.615527 1 Li s 131 -4.336212 7 Li s - 73 -4.165267 5 Li s 102 3.544605 6 Li s - 32 -3.102036 2 H s 52 -3.023794 4 H s - 127 2.237681 7 Li s 69 2.063299 5 Li s - 10 -2.014299 1 Li s 98 -2.016754 6 Li s + 14 4.624431 1 Li s 131 -4.344936 7 Li s + 73 -4.173428 5 Li s 102 3.552769 6 Li s + 32 -3.101731 2 H s 52 -3.023327 4 H s + 127 2.238887 7 Li s 69 2.064312 5 Li s + 10 -2.015800 1 Li s 98 -2.018021 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.881324D-01 + Vector 76 Occ=0.000000D+00 E= 2.881428D-01 MO Center= 4.1D-02, -6.9D-01, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.756777 5 Li s 131 -4.518910 7 Li s - 69 -3.751890 5 Li s 127 3.643683 7 Li s - 52 2.436069 4 H s 32 -2.307030 2 H s - 65 -2.277281 5 Li s 123 2.188038 7 Li s - 67 1.984181 5 Li py 125 -1.887125 7 Li py + 73 4.764671 5 Li s 131 -4.526168 7 Li s + 69 -3.752625 5 Li s 127 3.644286 7 Li s + 52 2.436419 4 H s 32 -2.307238 2 H s + 65 -2.277185 5 Li s 123 2.187861 7 Li s + 67 1.984377 5 Li py 125 -1.887234 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.928448D-01 + Vector 77 Occ=0.000000D+00 E= 2.928530D-01 MO Center= -2.0D-02, -3.8D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.467757 1 Li s 98 -6.295189 6 Li s - 14 -3.188981 1 Li s 102 3.155470 6 Li s - 7 1.578451 1 Li px 9 1.556069 1 Li pz - 95 1.528946 6 Li px 97 1.499558 6 Li pz - 113 1.349266 6 Li dxy 6 1.324076 1 Li s + 10 6.468084 1 Li s 98 -6.295798 6 Li s + 14 -3.198611 1 Li s 102 3.165879 6 Li s + 7 1.578844 1 Li px 9 1.556442 1 Li pz + 95 1.529352 6 Li px 97 1.499955 6 Li pz + 113 1.349372 6 Li dxy 6 1.324444 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.157787D-01 - MO Center= 3.9D-02, -9.9D-02, 1.1D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.157906D-01 + MO Center= 3.8D-02, -1.0D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.213646 7 Li s 73 4.981290 5 Li s - 32 -4.327837 2 H s 52 4.307143 4 H s - 123 2.314885 7 Li s 65 -2.271500 5 Li s - 125 -2.150319 7 Li py 67 2.130495 5 Li py - 33 -1.509422 2 H s 53 1.486713 4 H s + 131 -5.215899 7 Li s 73 4.983605 5 Li s + 32 -4.328313 2 H s 52 4.307647 4 H s + 123 2.314511 7 Li s 65 -2.271156 5 Li s + 125 -2.150338 7 Li py 67 2.130534 5 Li py + 33 -1.509004 2 H s 53 1.486325 4 H s - Vector 79 Occ=0.000000D+00 E= 3.204951D-01 + Vector 79 Occ=0.000000D+00 E= 3.205052D-01 MO Center= 5.2D-02, 1.3D+00, -2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.537312 1 Li s 73 -4.184171 5 Li s - 131 -3.885891 7 Li s 102 3.194790 6 Li s - 127 -2.261723 7 Li s 69 -2.233524 5 Li s - 43 2.151045 3 H s 150 1.858033 8 H s - 42 -1.801015 3 H s 149 -1.783503 8 H s + 14 4.539919 1 Li s 73 -4.186248 5 Li s + 131 -3.888025 7 Li s 102 3.196358 6 Li s + 127 -2.262647 7 Li s 69 -2.234483 5 Li s + 43 2.151379 3 H s 150 1.858451 8 H s + 42 -1.801039 3 H s 149 -1.783570 8 H s - Vector 80 Occ=0.000000D+00 E= 3.250584D-01 + Vector 80 Occ=0.000000D+00 E= 3.250677D-01 MO Center= -1.3D-01, -6.9D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.118422 1 Li dxy 28 -1.117784 1 Li dyz - 116 1.020746 6 Li dyz 113 -0.991611 6 Li dxy - 142 0.837971 7 Li dxy 87 -0.827632 5 Li dyz - 84 -0.811276 5 Li dxy 145 0.776812 7 Li dyz - 29 -0.725440 1 Li dzz 24 0.714181 1 Li dxx + 25 1.118466 1 Li dxy 28 -1.117829 1 Li dyz + 116 1.020863 6 Li dyz 113 -0.991741 6 Li dxy + 142 0.838052 7 Li dxy 87 -0.827693 5 Li dyz + 84 -0.811357 5 Li dxy 145 0.776881 7 Li dyz + 29 -0.725420 1 Li dzz 24 0.714149 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.437960D-01 + Vector 81 Occ=0.000000D+00 E= 3.438056D-01 MO Center= 6.8D-03, -9.5D-01, 8.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.015210 6 Li s 14 12.675493 1 Li s - 10 -3.471650 1 Li s 98 3.205264 6 Li s - 26 -2.940308 1 Li dxz 114 2.941377 6 Li dxz - 95 -2.731950 6 Li px 7 -2.706031 1 Li px - 97 -2.684577 6 Li pz 9 -2.660259 1 Li pz + 102 -13.028857 6 Li s 14 12.688537 1 Li s + 10 -3.471325 1 Li s 98 3.205239 6 Li s + 26 -2.940513 1 Li dxz 114 2.941596 6 Li dxz + 95 -2.732504 6 Li px 7 -2.706596 1 Li px + 97 -2.685115 6 Li pz 9 -2.660813 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.526916D-01 + Vector 82 Occ=0.000000D+00 E= 3.526987D-01 MO Center= -9.2D-03, 1.6D+00, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.316530 5 Li s 127 4.319849 7 Li s - 65 2.807918 5 Li s 123 2.818829 7 Li s - 98 -2.490321 6 Li s 14 -2.173634 1 Li s - 43 -2.035270 3 H s 10 -2.022565 1 Li s - 150 -1.790639 8 H s 88 -1.411971 5 Li dzz + 69 4.316740 5 Li s 127 4.320087 7 Li s + 65 2.807883 5 Li s 123 2.818845 7 Li s + 98 -2.490062 6 Li s 14 -2.176143 1 Li s + 43 -2.035607 3 H s 10 -2.022580 1 Li s + 150 -1.791128 8 H s 88 -1.411963 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.586640D-01 + Vector 83 Occ=0.000000D+00 E= 3.586682D-01 MO Center= 3.5D-02, 5.3D-01, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.288535 5 Li s 131 -5.283175 7 Li s - 32 2.260206 2 H s 52 -2.245914 4 H s - 65 -1.951393 5 Li s 123 1.935161 7 Li s - 86 1.882132 5 Li dyy 144 -1.879983 7 Li dyy - 33 1.553081 2 H s 53 -1.519008 4 H s + 73 5.292760 5 Li s 131 -5.287381 7 Li s + 32 2.259891 2 H s 52 -2.245620 4 H s + 65 -1.951865 5 Li s 123 1.935596 7 Li s + 86 1.882102 5 Li dyy 144 -1.879926 7 Li dyy + 33 1.552424 2 H s 53 -1.518393 4 H s - Vector 84 Occ=0.000000D+00 E= 3.831452D-01 + Vector 84 Occ=0.000000D+00 E= 3.831513D-01 MO Center= -8.0D-02, -1.2D+00, -8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.754357 6 Li s 14 14.569412 1 Li s - 103 1.839421 6 Li px 15 1.822170 1 Li px - 17 1.799564 1 Li pz 105 1.801071 6 Li pz - 7 -1.786145 1 Li px 9 -1.762406 1 Li pz - 95 -1.768509 6 Li px 97 -1.743576 6 Li pz + 102 -14.765911 6 Li s 14 14.580282 1 Li s + 103 1.840805 6 Li px 15 1.823493 1 Li px + 17 1.800876 1 Li pz 105 1.802414 6 Li pz + 7 -1.786235 1 Li px 9 -1.762496 1 Li pz + 95 -1.768619 6 Li px 97 -1.743686 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.905876D-01 - MO Center= -8.9D-01, -7.8D-01, 7.2D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.905915D-01 + MO Center= -8.4D-01, -7.9D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.823196 5 Li s 14 5.560195 1 Li s - 102 3.257047 6 Li s 131 -2.437264 7 Li s - 6 -1.893554 1 Li s 125 -1.857532 7 Li py - 94 -1.609849 6 Li s 123 -1.606557 7 Li s - 144 1.407754 7 Li dyy 10 -1.341242 1 Li s + 73 -5.745661 5 Li s 14 5.603710 1 Li s + 102 3.285336 6 Li s 131 -2.582352 7 Li s + 6 -1.908136 1 Li s 125 -1.851216 7 Li py + 94 -1.622766 6 Li s 123 -1.591000 7 Li s + 144 1.397469 7 Li dyy 67 -1.367630 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.906797D-01 - MO Center= 8.0D-01, -1.4D-01, -8.0D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.906895D-01 + MO Center= 7.5D-01, -1.3D-01, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.518161 7 Li s 73 -3.789255 5 Li s - 14 -1.843674 1 Li s 65 1.513715 5 Li s - 52 1.374439 4 H s 67 1.322967 5 Li py - 127 -1.218671 7 Li s 86 -1.209930 5 Li dyy - 133 -1.147998 7 Li py 102 -1.070610 6 Li s + 131 6.470830 7 Li s 73 -3.920384 5 Li s + 14 -1.723001 1 Li s 65 1.493373 5 Li s + 52 1.361411 4 H s 67 1.293583 5 Li py + 127 -1.218536 7 Li s 86 -1.190477 5 Li dyy + 133 -1.146164 7 Li py 102 -1.000688 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.000473D-01 + Vector 87 Occ=0.000000D+00 E= 4.000580D-01 MO Center= 1.5D-01, -8.7D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.360199 6 Li s 102 -3.275659 6 Li s - 6 3.049343 1 Li s 98 2.734160 6 Li s - 69 -2.699167 5 Li s 127 -2.688917 7 Li s - 10 2.649236 1 Li s 73 2.629937 5 Li s - 131 2.586890 7 Li s 14 -2.330240 1 Li s + 94 3.359438 6 Li s 102 -3.276400 6 Li s + 6 3.048471 1 Li s 98 2.734204 6 Li s + 69 -2.699494 5 Li s 127 -2.689258 7 Li s + 10 2.649049 1 Li s 73 2.629783 5 Li s + 131 2.586763 7 Li s 14 -2.328936 1 Li s - Vector 88 Occ=0.000000D+00 E= 4.020732D-01 + Vector 88 Occ=0.000000D+00 E= 4.020820D-01 MO Center= -3.7D-02, 5.7D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.915091 7 Li px 68 0.896945 5 Li pz - 66 0.888657 5 Li px 126 -0.881180 7 Li pz - 120 0.686282 7 Li px 64 -0.676195 5 Li pz - 62 -0.589039 5 Li px 122 0.586994 7 Li pz - 128 0.575227 7 Li px 70 -0.556838 5 Li px + 124 -0.915114 7 Li px 68 0.896974 5 Li pz + 66 0.888763 5 Li px 126 -0.881281 7 Li pz + 120 0.686263 7 Li px 64 -0.676199 5 Li pz + 62 -0.589068 5 Li px 122 0.587040 7 Li pz + 128 0.575399 7 Li px 70 -0.556992 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.084401D-01 - MO Center= 2.4D-03, -1.3D+00, -1.6D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.084407D-01 + MO Center= 2.3D-03, -1.3D+00, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -2.877660 6 Li s 6 2.833794 1 Li s - 98 -2.585509 6 Li s 10 2.508798 1 Li s - 14 -1.789059 1 Li s 102 1.775184 6 Li s - 24 -1.547488 1 Li dxx 112 1.549486 6 Li dxx - 29 -1.530188 1 Li dzz 117 1.533724 6 Li dzz + 94 -2.877253 6 Li s 6 2.833566 1 Li s + 98 -2.585497 6 Li s 10 2.508830 1 Li s + 14 -1.791262 1 Li s 102 1.776936 6 Li s + 24 -1.547548 1 Li dxx 112 1.549480 6 Li dxx + 29 -1.530236 1 Li dzz 117 1.533708 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.140734D-01 - MO Center= -5.9D-02, -1.0D+00, -7.2D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.140786D-01 + MO Center= -5.8D-02, -1.0D+00, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.434344 2 H s 52 -4.427702 4 H s - 131 -2.236846 7 Li s 73 2.183215 5 Li s - 97 -2.169150 6 Li pz 95 2.129697 6 Li px - 9 -2.111381 1 Li pz 7 2.065000 1 Li px - 53 1.050977 4 H s 29 -1.021027 1 Li dzz + 32 4.433818 2 H s 52 -4.427207 4 H s + 131 -2.241382 7 Li s 73 2.187768 5 Li s + 97 -2.169330 6 Li pz 95 2.129831 6 Li px + 9 -2.111584 1 Li pz 7 2.065176 1 Li px + 53 1.051824 4 H s 29 -1.021006 1 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.270001D-01 + Vector 91 Occ=0.000000D+00 E= 4.269910D-01 MO Center= -2.7D-02, 1.4D+00, -2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.983197 6 Li s 42 3.891980 3 H s - 149 -3.771177 8 H s 14 3.426135 1 Li s - 43 -3.135562 3 H s 150 2.967744 8 H s - 6 -1.570633 1 Li s 10 -1.353397 1 Li s - 94 1.333207 6 Li s 27 1.037860 1 Li dyy + 102 -3.992552 6 Li s 42 3.892306 3 H s + 149 -3.771538 8 H s 14 3.435926 1 Li s + 43 -3.136246 3 H s 150 2.968125 8 H s + 6 -1.571241 1 Li s 10 -1.354886 1 Li s + 94 1.333603 6 Li s 27 1.037966 1 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.311199D-01 + Vector 92 Occ=0.000000D+00 E= 4.311261D-01 MO Center= 3.5D-04, -1.0D+00, -3.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.417822 5 Li s 127 2.417715 7 Li s - 14 2.166409 1 Li s 73 -1.896313 5 Li s - 131 -1.878112 7 Li s 102 1.615889 6 Li s - 10 -1.499676 1 Li s 52 1.417482 4 H s - 32 1.402870 2 H s 33 -1.184032 2 H s + 69 2.417943 5 Li s 127 2.417839 7 Li s + 14 2.167189 1 Li s 73 -1.898222 5 Li s + 131 -1.880061 7 Li s 102 1.618914 6 Li s + 10 -1.499154 1 Li s 52 1.417535 4 H s + 32 1.402947 2 H s 33 -1.184106 2 H s - Vector 93 Occ=0.000000D+00 E= 4.467276D-01 + Vector 93 Occ=0.000000D+00 E= 4.467419D-01 MO Center= -4.2D-01, 4.0D-01, -4.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.711670 6 Li s 14 -3.673593 1 Li s - 52 1.860804 4 H s 32 1.807288 2 H s - 8 1.714323 1 Li py 42 -1.511663 3 H s - 65 1.436341 5 Li s 123 1.439585 7 Li s - 43 1.301200 3 H s 66 1.277758 5 Li px + 102 4.727505 6 Li s 14 -3.686681 1 Li s + 52 1.855395 4 H s 32 1.802034 2 H s + 8 1.716865 1 Li py 42 -1.512800 3 H s + 65 1.432775 5 Li s 123 1.435985 7 Li s + 43 1.304139 3 H s 66 1.278479 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.514251D-01 + Vector 94 Occ=0.000000D+00 E= 4.514356D-01 MO Center= 3.9D-01, 2.1D-01, 3.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.614164 1 Li s 102 -4.315742 6 Li s - 52 1.888376 4 H s 32 1.845452 2 H s - 96 1.635592 6 Li py 149 -1.502336 8 H s - 114 -1.399475 6 Li dxz 150 1.355944 8 H s - 68 -1.211335 5 Li pz 124 -1.211741 7 Li px + 14 4.607095 1 Li s 102 -4.303341 6 Li s + 52 1.893917 4 H s 32 1.850874 2 H s + 96 1.634258 6 Li py 149 -1.500220 8 H s + 114 -1.397096 6 Li dxz 150 1.352574 8 H s + 68 -1.211575 5 Li pz 124 -1.211958 7 Li px - Vector 95 Occ=0.000000D+00 E= 4.670154D-01 + Vector 95 Occ=0.000000D+00 E= 4.670129D-01 MO Center= -1.8D-02, -1.0D+00, 6.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.512281 2 H s 53 4.456748 4 H s - 32 -3.428679 2 H s 52 -3.323634 4 H s - 127 -2.070999 7 Li s 69 -2.039858 5 Li s - 14 1.834807 1 Li s 102 1.639307 6 Li s - 73 -1.569093 5 Li s 131 -1.530853 7 Li s + 33 4.512537 2 H s 53 4.456995 4 H s + 32 -3.428281 2 H s 52 -3.323276 4 H s + 127 -2.070590 7 Li s 69 -2.039439 5 Li s + 14 1.836473 1 Li s 102 1.641680 6 Li s + 73 -1.571146 5 Li s 131 -1.532737 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.789978D-01 + Vector 96 Occ=0.000000D+00 E= 4.789955D-01 MO Center= 9.1D-02, -1.1D+00, 6.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.045929 4 H s 32 3.016157 2 H s - 53 2.931037 4 H s 33 -2.838477 2 H s - 125 1.780791 7 Li py 67 -1.760836 5 Li py - 69 -1.561224 5 Li s 144 -1.518906 7 Li dyy - 86 1.498518 5 Li dyy 127 1.503042 7 Li s + 52 -3.045949 4 H s 32 3.016195 2 H s + 53 2.931608 4 H s 33 -2.839094 2 H s + 125 1.780714 7 Li py 67 -1.760765 5 Li py + 69 -1.561776 5 Li s 144 -1.518857 7 Li dyy + 86 1.498470 5 Li dyy 127 1.503636 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.877659D-01 + Vector 97 Occ=0.000000D+00 E= 4.877630D-01 MO Center= -1.4D-01, -1.1D+00, -1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.095474 1 Li pz 7 2.046984 1 Li px - 97 1.792786 6 Li pz 95 -1.778018 6 Li px - 28 -1.153648 1 Li dyz 25 1.139214 1 Li dxy - 66 1.112225 5 Li px 126 -1.105691 7 Li pz - 84 -0.974155 5 Li dxy 145 0.961370 7 Li dyz + 9 -2.095538 1 Li pz 7 2.047074 1 Li px + 97 1.793070 6 Li pz 95 -1.778275 6 Li px + 28 -1.153642 1 Li dyz 25 1.139209 1 Li dxy + 66 1.112217 5 Li px 126 -1.105684 7 Li pz + 84 -0.974137 5 Li dxy 145 0.961362 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.124845D-01 + Vector 98 Occ=0.000000D+00 E= 5.124835D-01 MO Center= -2.5D-02, -3.5D-01, -3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.203378 6 Li s 14 9.125908 1 Li s - 7 -3.830346 1 Li px 95 -3.835006 6 Li px - 9 -3.760722 1 Li pz 97 -3.770155 6 Li pz - 112 3.254254 6 Li dxx 24 -3.225542 1 Li dxx - 117 3.213048 6 Li dzz 29 -3.182871 1 Li dzz + 102 -9.207361 6 Li s 14 9.129901 1 Li s + 7 -3.830721 1 Li px 95 -3.835392 6 Li px + 9 -3.761093 1 Li pz 97 -3.770512 6 Li pz + 112 3.254301 6 Li dxx 24 -3.225594 1 Li dxx + 117 3.213085 6 Li dzz 29 -3.182923 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.592625D-01 + MO Center= -1.0D-02, 3.3D-01, -1.1D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.734866 5 Li s 131 -3.710345 7 Li s + 65 2.039484 5 Li s 123 -2.037803 7 Li s + 33 -1.908190 2 H s 53 1.890992 4 H s + 67 1.834348 5 Li py 125 -1.803552 7 Li py + 86 -1.605245 5 Li dyy 144 1.579705 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.520737D-01 + MO Center= 9.0D-03, -2.2D-01, 8.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.075841 6 Li s 6 2.974800 1 Li s + 33 1.955641 2 H s 102 1.963296 6 Li s + 53 1.941530 4 H s 73 -1.610262 5 Li s + 131 -1.597766 7 Li s 112 -1.570796 6 Li dxx + 117 -1.571178 6 Li dzz 14 1.560010 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.786469D-01 + MO Center= 2.9D-02, 1.2D+00, 3.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.104260 7 Li s 65 2.090871 5 Li s + 32 1.523587 2 H s 52 -1.501021 4 H s + 73 1.194732 5 Li s 131 -1.194539 7 Li s + 88 -1.167385 5 Li dzz 141 1.162276 7 Li dxx + 146 1.101415 7 Li dzz 83 -1.086937 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.589376D-01 + MO Center= -2.6D-03, -6.5D-01, -1.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.806668 2 H s 52 -2.815770 4 H s + 65 -1.416613 5 Li s 123 1.412171 7 Li s + 73 -1.069960 5 Li s 131 1.038079 7 Li s + 88 0.856242 5 Li dzz 141 -0.838206 7 Li dxx + 83 0.830291 5 Li dxx 146 -0.830165 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.740239D-01 + MO Center= -5.8D-02, -6.1D-02, -7.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.378981 6 Li s 6 2.425312 1 Li s + 73 -2.296071 5 Li s 131 -2.288490 7 Li s + 8 -1.769523 1 Li py 126 -1.778084 7 Li pz + 66 -1.740962 5 Li px 27 -1.691317 1 Li dyy + 68 1.672527 5 Li pz 124 1.644456 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.826523D-01 + MO Center= 4.9D-02, -1.8D-01, 5.8D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.640359 1 Li s 94 2.585334 6 Li s + 73 -2.267392 5 Li s 131 -2.247881 7 Li s + 7 -1.990711 1 Li px 9 -1.975025 1 Li pz + 126 -1.716508 7 Li pz 66 -1.688727 5 Li px + 68 1.689212 5 Li pz 124 1.654915 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.869648D-01 + MO Center= -1.7D-02, -1.0D+00, -1.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.912794 1 Li dxx 7 0.892057 1 Li px + 9 -0.866698 1 Li pz 29 -0.867086 1 Li dzz + 112 0.870045 6 Li dxx 117 -0.844637 6 Li dzz + 95 -0.821546 6 Li px 97 0.817866 6 Li pz + 37 -0.645965 2 H px 57 0.643564 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.097508D-01 + MO Center= 4.3D-02, 1.6D+00, 5.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.212480 2 H s 52 1.167917 4 H s + 42 -1.152883 3 H s 65 -1.136872 5 Li s + 149 -1.131090 8 H s 123 -1.125308 7 Li s + 148 0.839163 8 H s 41 0.784672 3 H s + 14 0.676846 1 Li s 47 -0.589194 3 H px + + Vector 107 Occ=0.000000D+00 E= 8.705902D-01 + MO Center= 6.9D-02, 1.9D+00, 7.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.859072 8 H pz 49 -0.846462 3 H pz + 154 -0.845564 8 H px 47 0.832492 3 H px + 97 0.473577 6 Li pz 95 -0.465404 6 Li px + 124 -0.429192 7 Li px 68 0.422541 5 Li pz + 9 -0.403571 1 Li pz 7 0.395964 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.814695D-01 + MO Center= -5.3D-03, -5.6D-01, 9.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.733142 7 Li s 65 1.472374 5 Li s + 102 1.317336 6 Li s 14 -0.959412 1 Li s + 95 0.811055 6 Li px 97 0.794937 6 Li pz + 53 -0.646344 4 H s 125 -0.635957 7 Li py + 52 0.616717 4 H s 146 -0.605457 7 Li dzz + + Vector 109 Occ=0.000000D+00 E= 8.881024D-01 + MO Center= 1.4D-02, -4.1D-01, -3.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.224260 2 H s 52 -3.171992 4 H s + 65 2.954737 5 Li s 123 -2.883147 7 Li s + 67 -1.264519 5 Li py 125 1.219250 7 Li py + 33 -0.996049 2 H s 53 0.959330 4 H s + 87 -0.913458 5 Li dyz 145 -0.907360 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.895845D-01 + MO Center= 3.8D-03, 1.3D+00, -4.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.523749 6 Li s 14 -4.083837 1 Li s + 7 1.600612 1 Li px 9 1.575692 1 Li pz + 95 1.494718 6 Li px 97 1.466937 6 Li pz + 48 1.099354 3 H py 6 1.052061 1 Li s + 42 -1.054276 3 H s 155 -0.993643 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.240205D-01 + MO Center= 3.3D-02, -6.4D-02, -8.7D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.176009 4 H s 32 3.120755 2 H s + 65 -2.210034 5 Li s 123 -2.139096 7 Li s + 14 -0.946551 1 Li s 149 0.787357 8 H s + 69 0.778893 5 Li s 127 0.781480 7 Li s + 58 0.748714 4 H py 38 0.735622 2 H py + + Vector 112 Occ=0.000000D+00 E= 1.144758D+00 + MO Center= -5.2D-02, 1.5D-01, -2.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.871327 5 Li dxy 139 -0.862486 7 Li dyz + 84 -0.718932 5 Li dxy 136 -0.706486 7 Li dxy + 145 0.709361 7 Li dyz 81 0.685655 5 Li dyz + 142 0.572171 7 Li dxy 87 -0.556461 5 Li dyz + 9 -0.552836 1 Li pz 7 0.543863 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.149967D+00 + MO Center= -8.6D-02, -2.9D-01, -1.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.292110 1 Li s 98 -1.993517 6 Li s + 102 -1.141326 6 Li s 14 0.973573 1 Li s + 78 0.719516 5 Li dxy 139 0.690980 7 Li dyz + 136 0.644515 7 Li dxy 81 0.639567 5 Li dyz + 11 0.584831 1 Li px 13 0.574398 1 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.150961D+00 + MO Center= -4.5D-02, 1.4D-01, -3.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.169952 5 Li s 123 -2.142534 7 Li s + 69 1.120528 5 Li s 127 -1.102077 7 Li s + 73 -0.863258 5 Li s 81 0.865594 5 Li dyz + 131 0.862950 7 Li s 136 -0.847678 7 Li dxy + 86 -0.823237 5 Li dyy 144 0.824712 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.161586D+00 + MO Center= -3.8D-02, 6.0D-01, 6.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.681807 7 Li dxx 82 0.665894 5 Li dzz + 140 0.562843 7 Li dzz 77 -0.549799 5 Li dxx + 139 -0.532377 7 Li dyz 78 0.505440 5 Li dxy + 146 -0.453787 7 Li dzz 83 0.442903 5 Li dxx + 141 0.344613 7 Li dxx 88 -0.331587 5 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.167536D+00 + MO Center= 1.2D-02, 5.2D-01, -7.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.687960 3 H s 148 -1.681470 8 H s + 10 1.347661 1 Li s 102 -1.085176 6 Li s + 6 1.065577 1 Li s 94 -1.016005 6 Li s + 154 0.814086 8 H px 156 0.806079 8 H pz + 47 0.790398 3 H px 49 0.773740 3 H pz + + Vector 117 Occ=0.000000D+00 E= 1.173763D+00 + MO Center= 4.9D-02, -5.3D-01, 5.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.404716 6 Li s 14 -2.008767 1 Li s + 10 1.820959 1 Li s 73 1.810772 5 Li s + 131 1.772704 7 Li s 102 -1.621663 6 Li s + 33 -1.547897 2 H s 53 -1.507909 4 H s + 69 -1.145535 5 Li s 127 -1.113948 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.179447D+00 + MO Center= -7.9D-02, -1.0D-01, -3.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.974741 7 Li s 65 1.924541 5 Li s + 131 1.449814 7 Li s 73 -1.421124 5 Li s + 33 1.412294 2 H s 53 -1.415006 4 H s + 127 -1.392899 7 Li s 69 1.321340 5 Li s + 137 -0.952471 7 Li dxz 79 0.925024 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.198927D+00 + MO Center= 7.8D-02, 3.4D-01, 1.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.231921 5 Li s 127 2.203847 7 Li s + 65 1.668904 5 Li s 123 1.654428 7 Li s + 79 1.174539 5 Li dxz 137 1.153850 7 Li dxz + 53 -0.967660 4 H s 33 -0.943068 2 H s + 10 -0.832879 1 Li s 98 -0.783794 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199938D+00 + MO Center= -4.0D-01, -8.1D-01, -4.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.993240 6 Li s 115 -0.953678 6 Li dyy + 65 -0.868050 5 Li s 123 -0.864211 7 Li s + 14 -0.795629 1 Li s 102 0.780745 6 Li s + 27 0.734115 1 Li dyy 69 -0.731804 5 Li s + 127 -0.728735 7 Li s 98 0.719992 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.200762D+00 + MO Center= 2.1D-03, -1.2D+00, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.914565 6 Li dyz 22 -0.902524 1 Li dyz + 107 -0.893334 6 Li dxy 19 0.869757 1 Li dxy + 113 0.841717 6 Li dxy 116 -0.842888 6 Li dyz + 28 0.828814 1 Li dyz 25 -0.801206 1 Li dxy + 9 0.547766 1 Li pz 7 -0.536179 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.205778D+00 + MO Center= 1.4D-01, -6.6D-01, 1.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.262693 1 Li s 123 -1.549156 7 Li s + 65 -1.540255 5 Li s 69 -1.084161 5 Li s + 127 -1.078542 7 Li s 33 0.995380 2 H s + 53 0.966628 4 H s 29 -0.815980 1 Li dzz + 24 -0.804690 1 Li dxx 94 0.801743 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.224404D+00 + MO Center= -2.2D-02, -1.6D-02, -3.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -1.035391 5 Li dxz 137 1.032042 7 Li dxz + 53 -0.999782 4 H s 33 0.974883 2 H s + 85 0.939400 5 Li dxz 143 -0.939831 7 Li dxz + 19 0.433093 1 Li dxy 22 -0.424084 1 Li dyz + 110 -0.402446 6 Li dyz 107 0.394437 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.227370D+00 + MO Center= 2.4D-02, -1.3D+00, 1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.650743 1 Li s 94 -3.615232 6 Li s + 98 -1.908359 6 Li s 10 1.892037 1 Li s + 14 -1.655885 1 Li s 102 1.598874 6 Li s + 26 1.502461 1 Li dxz 114 -1.501975 6 Li dxz + 108 1.327863 6 Li dxz 20 -1.297683 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.250590D+00 + MO Center= 5.0D-02, -6.8D-01, 4.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.485025 1 Li s 102 -2.446137 6 Li s + 94 0.969684 6 Li s 113 -0.806125 6 Li dxy + 116 -0.793116 6 Li dyz 19 0.778797 1 Li dxy + 22 0.765437 1 Li dyz 107 0.763810 6 Li dxy + 25 -0.754084 1 Li dxy 110 0.749016 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.257363D+00 + MO Center= 3.5D-02, -4.0D-01, 3.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.212828 7 Li s 65 2.185925 5 Li s + 94 2.160629 6 Li s 6 1.862018 1 Li s + 32 1.089254 2 H s 52 1.078979 4 H s + 115 -1.054436 6 Li dyy 112 -1.008605 6 Li dxx + 117 -1.010636 6 Li dzz 27 -0.976460 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.301225D+00 + MO Center= 1.1D-01, -9.7D-01, 8.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.938844 5 Li s 123 -0.660843 7 Li s + 107 -0.580508 6 Li dxy 110 0.577519 6 Li dyz + 23 -0.526633 1 Li dzz 111 -0.526814 6 Li dzz + 106 0.519030 6 Li dxx 18 0.503975 1 Li dxx + 83 -0.468075 5 Li dxx 81 0.438945 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.303909D+00 + MO Center= -2.8D-02, -7.6D-01, -2.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.674828 7 Li s 65 3.612411 5 Li s + 6 2.543108 1 Li s 94 2.552974 6 Li s + 141 -1.130431 7 Li dxx 146 -1.131582 7 Li dzz + 83 -1.110162 5 Li dxx 88 -1.112364 5 Li dzz + 144 -1.108116 7 Li dyy 86 -1.081869 5 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.314630D+00 + MO Center= -1.7D-01, -4.2D-01, -1.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.445755 5 Li s 123 -4.439037 7 Li s + 88 -1.800436 5 Li dzz 141 1.804296 7 Li dxx + 83 -1.758920 5 Li dxx 146 1.767371 7 Li dzz + 86 -1.654057 5 Li dyy 144 1.651091 7 Li dyy + 80 -1.201008 5 Li dyy 138 1.197174 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.335009D+00 + MO Center= 7.7D-02, 1.9D+00, 8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.021359 3 H s 148 -5.012674 8 H s + 102 -2.554813 6 Li s 154 2.517049 8 H px + 47 2.501059 3 H px 156 2.480425 8 H pz + 49 2.462485 3 H pz 14 2.237626 1 Li s + 42 1.849417 3 H s 149 -1.798684 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.361646D+00 + MO Center= 3.1D-02, -8.6D-01, 7.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.904187 5 Li s 131 -0.855713 7 Li s + 106 -0.588704 6 Li dxx 111 0.591101 6 Li dzz + 53 0.579713 4 H s 33 -0.576356 2 H s + 18 0.555479 1 Li dxx 23 -0.556641 1 Li dzz + 65 -0.459860 5 Li s 123 0.411172 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.370807D+00 + MO Center= -4.5D-02, -4.4D-01, -3.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.965970 1 Li s 73 -1.694641 5 Li s + 131 -1.701553 7 Li s 102 1.444163 6 Li s + 8 -1.298271 1 Li py 6 -1.285937 1 Li s + 96 -1.247538 6 Li py 68 1.222004 5 Li pz + 126 -1.226149 7 Li pz 66 -1.212052 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.514081D+00 + MO Center= -1.1D-01, -2.8D-01, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.838698 1 Li s 65 11.535740 5 Li s + 123 11.571257 7 Li s 94 9.733059 6 Li s + 86 -3.855114 5 Li dyy 144 -3.864170 7 Li dyy + 88 -3.799152 5 Li dzz 141 -3.806877 7 Li dxx + 146 -3.798761 7 Li dzz 24 -3.770473 1 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.540866D+00 + MO Center= -2.0D-02, 7.6D-01, -8.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.224246 5 Li s 123 -16.255943 7 Li s + 86 -5.554393 5 Li dyy 144 5.557618 7 Li dyy + 83 -5.406833 5 Li dxx 146 5.429259 7 Li dzz + 88 -5.399094 5 Li dzz 141 5.406167 7 Li dxx + 61 -2.789685 5 Li s 119 2.795226 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.591357D+00 + MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.091233 1 Li s 94 -14.751525 6 Li s + 24 -6.764358 1 Li dxx 29 -6.747170 1 Li dzz + 27 -6.286155 1 Li dyy 112 5.483878 6 Li dxx + 117 5.465162 6 Li dzz 115 4.972255 6 Li dyy + 14 4.064785 1 Li s 102 -3.594579 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.596488D+00 + MO Center= 3.0D-01, -5.9D-01, 2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.177867 6 Li s 65 -11.076458 5 Li s + 123 -10.996404 7 Li s 6 10.273914 1 Li s + 115 -5.853245 6 Li dyy 112 -5.745221 6 Li dxx + 117 -5.739139 6 Li dzz 88 4.140898 5 Li dzz + 83 4.104448 5 Li dxx 141 4.102255 7 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.230061D+00 + MO Center= 7.0D-02, 2.1D+00, 8.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.983907 3 H s 148 -3.974275 8 H s + 42 -2.054146 3 H s 102 2.058504 6 Li s + 149 2.004814 8 H s 14 -1.781405 1 Li s + 43 1.713108 3 H s 150 -1.642833 8 H s + 40 -1.149502 3 H s 147 1.143174 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.338023D+00 + MO Center= 6.2D-02, 1.8D+00, 7.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.659774 1 Li s 73 -1.580201 5 Li s + 131 -1.575093 7 Li s 69 -1.565147 5 Li s + 127 -1.563384 7 Li s 148 1.516663 8 H s + 41 1.445930 3 H s 102 1.411654 6 Li s + 42 -1.290856 3 H s 149 -1.260139 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.401609D+00 + MO Center= 1.3D-01, -6.4D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.592993 4 H s 32 2.237579 2 H s + 53 -2.025560 4 H s 51 -1.991093 4 H s + 33 -1.834168 2 H s 31 -1.739478 2 H s + 50 1.169299 4 H s 30 1.020877 2 H s + 98 0.730228 6 Li s 94 0.724629 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.402687D+00 + MO Center= -1.5D-01, -1.0D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.992061 2 H s 52 -2.673723 4 H s + 31 -2.093633 2 H s 51 1.853824 4 H s + 33 -1.613671 2 H s 53 1.370792 4 H s + 30 1.231520 2 H s 50 -1.090934 4 H s + 73 0.963147 5 Li s 131 -0.904773 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.224805D+00 + MO Center= 7.0D-02, 2.1D+00, 8.1D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.823150 5 Li s 123 0.823554 7 Li s + 148 0.749355 8 H s 41 0.730832 3 H s + 69 -0.572721 5 Li s 127 -0.571222 7 Li s + 44 0.520205 3 H px 46 0.512784 3 H pz + 151 -0.510144 8 H px 153 -0.501955 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.425571D+00 + MO Center= 6.9D-02, 2.1D+00, 8.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627903 3 H pz 153 -0.627294 8 H pz + 44 0.618424 3 H px 151 0.618162 8 H px + 49 0.415543 3 H pz 156 0.413332 8 H pz + 47 -0.409091 3 H px 154 -0.407235 8 H px + 125 -0.286859 7 Li py 67 0.285115 5 Li py + + Vector 143 Occ=0.000000D+00 E= 3.473619D+00 + MO Center= 6.9D-02, 2.0D+00, 8.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.109442 1 Li s 73 -0.953514 5 Li s + 131 -0.948410 7 Li s 45 -0.865962 3 H py + 152 -0.861548 8 H py 42 -0.852569 3 H s + 149 -0.775034 8 H s 102 0.760685 6 Li s + 126 -0.716940 7 Li pz 66 -0.705856 5 Li px + + Vector 144 Occ=0.000000D+00 E= 3.787313D+00 + MO Center= -1.3D-02, -1.0D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.449567 2 H s 52 -1.448521 4 H s + 65 0.629410 5 Li s 123 -0.617308 7 Li s + 35 -0.580052 2 H py 55 0.574244 4 H py + 56 0.510190 4 H pz 34 -0.499514 2 H px + 36 0.468110 2 H pz 54 -0.466888 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.799644D+00 + MO Center= 4.7D-03, -5.4D-01, -1.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.401256 1 Li s 102 -1.324177 6 Li s + 94 1.095081 6 Li s 6 -0.998287 1 Li s + 10 0.655824 1 Li s 98 -0.656623 6 Li s + 34 0.583379 2 H px 56 0.579655 4 H pz + 54 0.572695 4 H px 36 0.558543 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.834690D+00 + MO Center= 4.7D-02, 1.3D+00, 5.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.562574 3 H pz 153 0.561897 8 H pz + 44 0.553826 3 H px 151 -0.553399 8 H px + 49 0.438749 3 H pz 156 -0.438816 8 H pz + 47 -0.432252 3 H px 154 0.431848 8 H px + 34 0.328514 2 H px 56 -0.321133 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.854364D+00 + MO Center= -2.6D-02, -9.6D-01, -2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476901 2 H s 52 1.477764 4 H s + 65 -1.367694 5 Li s 123 -1.366341 7 Li s + 35 -0.824722 2 H py 55 -0.821548 4 H py + 94 -0.736595 6 Li s 6 -0.715556 1 Li s + 38 0.681058 2 H py 58 0.679188 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.860480D+00 + MO Center= 1.3D-02, -2.9D-01, -3.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.615431 4 H px 36 0.597138 2 H pz + 34 0.516620 2 H px 56 -0.505330 4 H pz + 57 0.479624 4 H px 39 -0.465380 2 H pz + 37 -0.402756 2 H px 59 0.393853 4 H pz + 7 0.373922 1 Li px 9 -0.357914 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.877212D+00 + MO Center= 5.3D-02, 1.5D+00, 8.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.049635 6 Li s 14 2.033433 1 Li s + 152 -0.844745 8 H py 45 0.811496 3 H py + 6 0.778937 1 Li s 94 -0.767167 6 Li s + 95 -0.734366 6 Li px 97 -0.712235 6 Li pz + 155 0.689564 8 H py 7 -0.674869 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.904142D+00 + MO Center= -5.3D-04, -1.1D+00, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.725053 4 H py 35 0.714314 2 H py + 58 0.644860 4 H py 38 -0.634773 2 H py + 67 0.497165 5 Li py 73 0.487947 5 Li s + 125 -0.485752 7 Li py 131 -0.483136 7 Li s + 56 0.457969 4 H pz 34 -0.444420 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.943853D+00 + MO Center= -2.9D-02, -1.1D+00, -4.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.588308 1 Li s 34 0.589882 2 H px + 56 0.590342 4 H pz 36 -0.583857 2 H pz + 54 -0.563011 4 H px 94 0.557949 6 Li s + 37 -0.516891 2 H px 59 -0.517333 4 H pz + 39 0.512341 2 H pz 57 0.494190 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.328804D+00 + MO Center= -6.9D-02, 6.7D-01, 3.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.260570 7 Li s 65 3.162499 5 Li s + 118 1.173093 7 Li s 60 -1.137804 5 Li s + 119 -0.939779 7 Li s 61 0.911504 5 Li s + 141 0.814576 7 Li dxx 144 0.818384 7 Li dyy + 146 0.817548 7 Li dzz 83 -0.794859 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.337630D+00 + MO Center= -9.4D-03, -1.2D+00, -2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.146925 1 Li s 94 -3.097220 6 Li s + 89 1.083598 6 Li s 1 -1.073454 1 Li s + 65 -1.035673 5 Li s 123 -1.010940 7 Li s + 90 -0.855581 6 Li s 2 0.843322 1 Li s + 115 0.815916 6 Li dyy 112 0.779598 6 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.340915D+00 + MO Center= 1.3D-03, 4.6D-01, -8.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.037119 5 Li s 123 2.943210 7 Li s + 60 -1.111129 5 Li s 94 -1.098319 6 Li s + 118 -1.076567 7 Li s 6 1.043903 1 Li s + 61 0.902336 5 Li s 119 0.874240 7 Li s + 86 -0.741525 5 Li dyy 144 -0.719165 7 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.397926D+00 + MO Center= -9.0D-03, -1.4D+00, -1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124341 6 Li s 6 3.055232 1 Li s + 89 -1.137660 6 Li s 1 -1.121758 1 Li s + 90 0.918438 6 Li s 2 0.910597 1 Li s + 112 -0.804960 6 Li dxx 117 -0.805196 6 Li dzz + 24 -0.777169 1 Li dxx 29 -0.777121 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.536481D+00 + MO Center= 7.0D-02, 2.1D+00, 8.1D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.174800 3 H s 102 -1.171671 6 Li s + 149 -1.174136 8 H s 14 1.123893 1 Li s + 148 -1.106472 8 H s 41 1.099393 3 H s + 47 0.914748 3 H px 154 0.918180 8 H px + 49 0.900653 3 H pz 156 0.904555 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.787305D+00 + Vector 1 Occ=1.000000D+00 E=-1.787304D+00 MO Center= -1.7D+00, 6.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587162 7 Li s 119 0.436206 7 Li s + 118 0.587162 7 Li s 119 0.436205 7 Li s + 123 0.083706 7 Li s 144 -0.036903 7 Li dyy + 141 -0.036380 7 Li dxx 146 -0.036504 7 Li dzz + 73 0.029307 5 Li s 127 0.027549 7 Li s Vector 2 Occ=1.000000D+00 E=-1.787142D+00 MO Center= 1.7D+00, 6.9D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587159 5 Li s 61 0.436196 5 Li s + 65 0.083703 5 Li s 86 -0.036971 5 Li dyy + 83 -0.036451 5 Li dxx 88 -0.036460 5 Li dzz + 131 0.029314 7 Li s 69 0.027596 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765116D+00 + Vector 3 Occ=1.000000D+00 E=-1.765117D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.583152 6 Li s 90 0.430764 6 Li s + 89 0.583142 6 Li s 90 0.430756 6 Li s + 94 0.101378 6 Li s 1 0.069460 1 Li s + 2 0.051677 1 Li s 112 -0.044141 6 Li dxx + 117 -0.044085 6 Li dzz 115 -0.043058 6 Li dyy + 98 0.030084 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764691D+00 + Vector 4 Occ=1.000000D+00 E=-1.764692D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.583198 1 Li s 2 0.430563 1 Li s + 1 0.583188 1 Li s 2 0.430556 1 Li s + 6 0.101415 1 Li s 89 -0.069627 6 Li s + 90 -0.051060 6 Li s 24 -0.045152 1 Li dxx + 29 -0.045101 1 Li dzz 27 -0.043166 1 Li dyy + 10 0.031783 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.107776D-01 + Vector 5 Occ=1.000000D+00 E=-4.107724D-01 MO Center= 6.8D-02, 2.1D+00, 8.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243992 3 H s 148 0.242258 8 H s - 42 0.192104 3 H s 149 0.191269 8 H s - 40 0.176705 3 H s 147 0.176507 8 H s + 41 0.243993 3 H s 148 0.242259 8 H s + 42 0.192103 3 H s 149 0.191268 8 H s + 40 0.176698 3 H s 147 0.176501 8 H s + 14 -0.089357 1 Li s 73 0.088660 5 Li s + 131 0.088083 7 Li s 102 -0.083220 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.873525D-01 + Vector 6 Occ=1.000000D+00 E=-2.873545D-01 MO Center= -1.8D-02, -1.0D+00, -1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.259510 2 H s 52 0.258271 4 H s - 6 0.178545 1 Li s 94 0.177401 6 Li s - 31 0.174845 2 H s 51 0.174290 4 H s + 32 0.259499 2 H s 52 0.258262 4 H s + 6 0.178543 1 Li s 94 0.177400 6 Li s + 31 0.174846 2 H s 51 0.174291 4 H s + 65 0.126129 5 Li s 123 0.126067 7 Li s + 30 0.117033 2 H s 50 0.116700 4 H s - Vector 7 Occ=1.000000D+00 E=-2.577069D-01 - MO Center= -1.1D-02, -1.0D+00, -2.4D-02, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.577095D-01 + MO Center= -1.1D-02, -9.9D-01, -2.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.307460 2 H s 52 -0.307666 4 H s - 31 0.197145 2 H s 51 -0.197589 4 H s - 65 -0.157894 5 Li s 123 0.157387 7 Li s + 32 0.307453 2 H s 52 -0.307659 4 H s + 31 0.197146 2 H s 51 -0.197590 4 H s + 65 -0.157894 5 Li s 123 0.157388 7 Li s + 30 0.128148 2 H s 50 -0.128472 4 H s + 61 0.062553 5 Li s 119 -0.062333 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.594890D-01 + Vector 8 Occ=0.000000D+00 E=-1.594870D-01 MO Center= -2.7D-01, 1.6D+00, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.523919 7 Li s 69 -0.472008 5 Li s - 123 0.332540 7 Li s 65 -0.297610 5 Li s - 125 0.182944 7 Li py 67 -0.169113 5 Li py + 127 0.523743 7 Li s 69 -0.471885 5 Li s + 123 0.332537 7 Li s 65 -0.297624 5 Li s + 125 0.182929 7 Li py 67 -0.169107 5 Li py + 131 0.139320 7 Li s 73 -0.136334 5 Li s + 126 0.116557 7 Li pz 124 -0.113313 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.583160D-01 + Vector 9 Occ=0.000000D+00 E=-1.583139D-01 MO Center= 2.3D-01, 1.5D+00, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.478816 5 Li s 127 0.419523 7 Li s - 65 0.307787 5 Li s 123 0.271320 7 Li s + 69 0.478575 5 Li s 127 0.419331 7 Li s + 65 0.307787 5 Li s 123 0.271337 7 Li s + 67 0.136723 5 Li py 68 -0.119025 5 Li pz + 125 0.114905 7 Li py 66 0.113050 5 Li px + 124 -0.105740 7 Li px 126 0.103370 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.449435D-01 + Vector 10 Occ=0.000000D+00 E=-1.449453D-01 MO Center= 9.7D-02, -7.9D-01, 9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.371554 3 H s 150 -0.367773 8 H s - 98 -0.347908 6 Li s 10 0.316178 1 Li s - 94 -0.267810 6 Li s 6 0.265818 1 Li s - 102 -0.196755 6 Li s 14 0.168738 1 Li s + 43 0.371568 3 H s 150 -0.367771 8 H s + 98 -0.347388 6 Li s 10 0.315762 1 Li s + 94 -0.267842 6 Li s 6 0.265851 1 Li s + 102 -0.201258 6 Li s 14 0.173147 1 Li s + 114 -0.092469 6 Li dxz 26 0.090682 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.351258D-01 + Vector 11 Occ=0.000000D+00 E=-1.351246D-01 MO Center= -1.0D-01, -2.4D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.463907 6 Li s 33 -0.451393 2 H s - 53 -0.450950 4 H s 10 0.447865 1 Li s - 14 0.257302 1 Li s 102 0.252914 6 Li s - 6 0.215948 1 Li s 94 0.201274 6 Li s - 73 -0.198823 5 Li s 131 -0.198555 7 Li s + 98 0.463226 6 Li s 33 -0.451396 2 H s + 53 -0.450954 4 H s 10 0.447173 1 Li s + 14 0.258826 1 Li s 102 0.255321 6 Li s + 6 0.216022 1 Li s 73 -0.201068 5 Li s + 94 0.201364 6 Li s 131 -0.200666 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.105715D-01 + Vector 12 Occ=0.000000D+00 E=-1.105696D-01 MO Center= 2.9D-02, 1.0D-01, 4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.193510 3 H s 150 -1.194233 8 H s - 98 1.006777 6 Li s 10 -0.994738 1 Li s - 14 -0.535772 1 Li s 102 0.483356 6 Li s - 70 -0.211334 5 Li px 130 -0.210616 7 Li pz - 128 -0.204799 7 Li px 72 -0.199004 5 Li pz + 43 1.193356 3 H s 150 -1.194124 8 H s + 98 1.006278 6 Li s 10 -0.994489 1 Li s + 14 -0.531121 1 Li s 102 0.479854 6 Li s + 70 -0.211466 5 Li px 130 -0.210749 7 Li pz + 128 -0.204870 7 Li px 72 -0.199071 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.053133D-01 - MO Center= -1.1D-03, 2.2D-01, -8.0D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.053104D-01 + MO Center= -1.1D-03, 2.2D-01, -7.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.358753 5 Li pz 128 0.360285 7 Li px - 70 -0.326921 5 Li px 130 0.322759 7 Li pz + 72 -0.358999 5 Li pz 128 0.360589 7 Li px + 70 -0.327178 5 Li px 130 0.322948 7 Li pz + 99 -0.139099 6 Li px 13 -0.137154 1 Li pz + 101 0.137532 6 Li pz 11 0.136270 1 Li px + 68 -0.092578 5 Li pz 124 0.092323 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.050012D-01 + Vector 14 Occ=0.000000D+00 E=-1.049931D-01 MO Center= -3.0D-02, -1.3D+00, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.337046 6 Li py 12 0.316889 1 Li py - 43 -0.257199 3 H s 127 0.233070 7 Li s - 69 0.229515 5 Li s 70 -0.201333 5 Li px - 130 -0.200952 7 Li pz 150 -0.192671 8 H s - 11 -0.189329 1 Li px 13 -0.187353 1 Li pz + 100 0.338272 6 Li py 12 0.318066 1 Li py + 43 -0.257341 3 H s 127 0.231355 7 Li s + 69 0.227806 5 Li s 70 -0.201162 5 Li px + 130 -0.200862 7 Li pz 150 -0.192797 8 H s + 11 -0.189696 1 Li px 13 -0.187671 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.511925D-02 + Vector 15 Occ=0.000000D+00 E=-9.510553D-02 MO Center= -2.5D-01, 1.6D+00, 3.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.816966 5 Li s 14 0.773360 1 Li s - 131 -0.735060 7 Li s 102 0.677733 6 Li s - 129 -0.654308 7 Li py 33 -0.615431 2 H s - 71 -0.581937 5 Li py 53 -0.528337 4 H s - 69 0.394461 5 Li s 127 0.347859 7 Li s + 73 -0.826342 5 Li s 14 0.781353 1 Li s + 131 -0.741513 7 Li s 102 0.685211 6 Li s + 129 -0.655724 7 Li py 33 -0.617118 2 H s + 71 -0.583751 5 Li py 53 -0.530447 4 H s + 69 0.393511 5 Li s 127 0.347196 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.469456D-02 - MO Center= 2.8D-01, -6.2D-01, -2.8D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.467802D-02 + MO Center= 2.8D-01, -6.2D-01, -2.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.648504 4 H s 131 0.635325 7 Li s - 33 -0.566247 2 H s 71 0.530524 5 Li py - 73 -0.517808 5 Li s 129 -0.446776 7 Li py - 72 0.389071 5 Li pz 70 -0.369757 5 Li px - 127 -0.362838 7 Li s 128 -0.349011 7 Li px + 131 0.659664 7 Li s 53 0.650581 4 H s + 33 -0.568760 2 H s 73 -0.542213 5 Li s + 71 0.531542 5 Li py 129 -0.448321 7 Li py + 72 0.389731 5 Li pz 70 -0.370356 5 Li px + 127 -0.363453 7 Li s 128 -0.349769 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.555012D-02 - MO Center= 6.3D-02, 1.4D+00, 7.5D-02, r^2= 3.2D+01 + Vector 17 Occ=0.000000D+00 E=-7.549239D-02 + MO Center= 6.4D-02, 1.4D+00, 7.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.293293 5 Li s 131 -4.293864 7 Li s - 14 3.998230 1 Li s 102 3.299295 6 Li s - 10 1.078004 1 Li s 98 1.041650 6 Li s - 75 0.694449 5 Li py 133 0.686499 7 Li py - 134 0.657632 7 Li pz 74 0.641546 5 Li px + 73 -4.261778 5 Li s 131 -4.263127 7 Li s + 14 3.965500 1 Li s 102 3.273785 6 Li s + 10 1.081094 1 Li s 98 1.045332 6 Li s + 75 0.692652 5 Li py 133 0.684719 7 Li py + 134 0.655810 7 Li pz 74 0.639573 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.113705D-02 - MO Center= -2.1D-02, -1.1D+00, -3.4D-02, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.109337D-02 + MO Center= -2.1D-02, -1.0D+00, -3.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.908976 5 Li s 131 -0.871922 7 Li s - 13 -0.607860 1 Li pz 101 -0.603710 6 Li pz - 11 0.598291 1 Li px 99 0.595528 6 Li px - 33 0.519283 2 H s 53 -0.517330 4 H s - 72 0.493705 5 Li pz 128 -0.482070 7 Li px + 73 0.944463 5 Li s 131 -0.906842 7 Li s + 13 -0.612242 1 Li pz 101 -0.607990 6 Li pz + 11 0.602604 1 Li px 99 0.599730 6 Li px + 33 0.528106 2 H s 53 -0.526132 4 H s + 72 0.494603 5 Li pz 128 -0.482970 7 Li px - Vector 19 Occ=0.000000D+00 E=-6.557474D-02 - MO Center= -5.7D-03, -7.5D-02, -4.1D-03, r^2= 3.7D+01 + Vector 19 Occ=0.000000D+00 E=-6.548612D-02 + MO Center= -8.1D-03, -4.9D-02, -6.2D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.132793 8 H s 43 1.990747 3 H s - 98 -1.209338 6 Li s 10 1.153785 1 Li s - 128 0.705990 7 Li px 100 -0.701094 6 Li py - 72 0.691153 5 Li pz 12 0.682591 1 Li py - 70 0.641111 5 Li px 130 0.630832 7 Li pz + 150 -2.159745 8 H s 43 2.017569 3 H s + 98 -1.219811 6 Li s 10 1.162521 1 Li s + 128 0.712406 7 Li px 100 -0.707365 6 Li py + 72 0.697321 5 Li pz 12 0.688246 1 Li py + 70 0.647765 5 Li px 130 0.637443 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.142685D-02 - MO Center= -5.4D-02, -3.2D+00, -7.3D-02, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.122033D-02 + MO Center= -5.3D-02, -3.1D+00, -7.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.503576 1 Li s 102 4.518532 6 Li s - 73 -4.006228 5 Li s 131 -3.990520 7 Li s - 33 -1.455658 2 H s 53 -1.451305 4 H s - 69 0.818280 5 Li s 127 0.818392 7 Li s - 43 -0.740707 3 H s 104 0.632811 6 Li py + 102 4.782807 6 Li s 14 4.756902 1 Li s + 73 -4.264657 5 Li s 131 -4.241326 7 Li s + 33 -1.493920 2 H s 53 -1.489309 4 H s + 69 0.842305 5 Li s 127 0.842461 7 Li s + 43 -0.749991 3 H s 104 0.699639 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.033004D-02 - MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.027679D-02 + MO Center= 1.1D-01, -1.1D+00, 1.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.163493 6 Li pz 103 -1.149195 6 Li px - 17 -1.104126 1 Li pz 15 1.088809 1 Li px - 101 1.094111 6 Li pz 99 -1.079242 6 Li px - 13 -1.061701 1 Li pz 11 1.049264 1 Li px - 128 -0.712032 7 Li px 72 0.705747 5 Li pz + 105 1.142028 6 Li pz 103 -1.129547 6 Li px + 101 1.100289 6 Li pz 99 -1.085949 6 Li px + 17 -1.079985 1 Li pz 13 -1.067016 1 Li pz + 15 1.065198 1 Li px 11 1.055052 1 Li px + 128 -0.715727 7 Li px 72 0.710251 5 Li pz - Vector 22 Occ=0.000000D+00 E=-5.762195D-02 - MO Center= -1.4D-02, -4.8D-01, -1.5D-02, r^2= 2.4D+01 + Vector 22 Occ=0.000000D+00 E=-5.759112D-02 + MO Center= -1.4D-02, -4.7D-01, -1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.097978 6 Li s 14 -6.988873 1 Li s - 150 4.102206 8 H s 43 -4.037126 3 H s - 103 -1.317312 6 Li px 105 -1.297060 6 Li pz - 15 -1.217532 1 Li px 17 -1.199523 1 Li pz - 12 0.927422 1 Li py 100 -0.848708 6 Li py + 102 8.082102 6 Li s 14 -6.996326 1 Li s + 150 4.102615 8 H s 43 -4.038196 3 H s + 103 -1.309843 6 Li px 105 -1.289733 6 Li pz + 15 -1.212530 1 Li px 17 -1.193906 1 Li pz + 12 0.934335 1 Li py 100 -0.856579 6 Li py - Vector 23 Occ=0.000000D+00 E=-5.734159D-02 - MO Center= -1.4D-01, 3.2D+00, -2.3D-02, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.691468D-02 + MO Center= -1.1D-01, 3.1D+00, -9.9D-03, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.538545 5 Li s 131 -1.485163 7 Li s - 133 -0.393226 7 Li py 75 0.383561 5 Li py - 65 -0.326465 5 Li s 123 0.327530 7 Li s - 129 -0.323267 7 Li py 71 0.317316 5 Li py - 127 0.295477 7 Li s 69 -0.281031 5 Li s + 73 2.185831 5 Li s 131 -2.087307 7 Li s + 129 -0.335378 7 Li py 15 -0.332396 1 Li px + 65 -0.331414 5 Li s 123 0.331200 7 Li s + 71 0.326717 5 Li py 127 0.326882 7 Li s + 53 0.308033 4 H s 33 -0.302569 2 H s - Vector 24 Occ=0.000000D+00 E=-5.705199D-02 - MO Center= 3.1D-02, 3.1D-01, 3.4D-02, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.686800D-02 + MO Center= 1.6D-02, 3.3D-01, 3.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.080984 8 H s 104 1.043514 6 Li py - 43 -1.003748 3 H s 102 1.007864 6 Li s - 10 0.936431 1 Li s 16 -0.930705 1 Li py - 98 -0.814811 6 Li s 14 -0.587372 1 Li s - 11 0.540458 1 Li px 13 0.542844 1 Li pz + 102 1.461477 6 Li s 104 1.038911 6 Li py + 150 1.028798 8 H s 14 -1.012263 1 Li s + 10 0.976180 1 Li s 43 -0.954905 3 H s + 16 -0.918858 1 Li py 98 -0.848146 6 Li s + 13 0.569387 1 Li pz 100 0.542912 6 Li py - Vector 25 Occ=0.000000D+00 E=-5.444620D-02 - MO Center= 1.0D-01, 1.8D+00, 2.4D-02, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.392540D-02 + MO Center= 9.5D-02, 1.7D+00, 1.4D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.706284 1 Li s 73 -5.844748 5 Li s - 131 -5.873304 7 Li s 102 5.767554 6 Li s - 10 1.837132 1 Li s 98 1.716020 6 Li s - 134 1.313764 7 Li pz 74 1.287400 5 Li px - 76 -1.267242 5 Li pz 132 -1.252704 7 Li px + 14 6.288308 1 Li s 131 -5.489258 7 Li s + 73 -5.442259 5 Li s 102 5.389973 6 Li s + 10 1.898252 1 Li s 98 1.778377 6 Li s + 134 1.244833 7 Li pz 74 1.218182 5 Li px + 76 -1.190771 5 Li pz 132 -1.179341 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.679219D-02 - MO Center= 1.6D-01, -3.1D+00, 1.5D-01, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.632300D-02 + MO Center= 1.1D-01, -3.1D+00, 9.4D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.739221 6 Li s 14 5.546523 1 Li s - 73 -5.563945 5 Li s 131 -5.544805 7 Li s - 33 -2.029596 2 H s 53 -2.026217 4 H s - 104 1.805519 6 Li py 16 1.765923 1 Li py - 98 1.575662 6 Li s 10 1.428786 1 Li s + 14 5.561123 1 Li s 102 5.471819 6 Li s + 73 -5.438545 5 Li s 131 -5.431120 7 Li s + 33 -2.067825 2 H s 53 -2.065742 4 H s + 16 1.761799 1 Li py 104 1.768343 6 Li py + 98 1.655026 6 Li s 10 1.481632 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.586376D-02 - MO Center= -1.1D-01, 1.7D-01, -1.0D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.559295D-02 + MO Center= -1.1D-01, 1.5D-01, -1.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.794626 7 Li px 76 0.789175 5 Li pz - 74 0.616069 5 Li px 134 -0.613024 7 Li pz - 73 0.460973 5 Li s 131 -0.439111 7 Li s - 15 -0.435755 1 Li px 17 0.424449 1 Li pz - 103 0.339993 6 Li px 105 -0.322201 6 Li pz + 76 0.766892 5 Li pz 132 -0.766924 7 Li px + 74 0.604616 5 Li px 134 -0.607222 7 Li pz + 73 0.458806 5 Li s 15 -0.453521 1 Li px + 17 0.439153 1 Li pz 131 -0.375439 7 Li s + 103 0.360281 6 Li px 105 -0.340922 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.553352D-02 - MO Center= -1.4D-01, 8.0D-03, -1.4D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.490037D-02 + MO Center= -1.4D-01, 1.3D-04, -1.4D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.335724 6 Li s 73 -4.937555 5 Li s - 131 -4.885159 7 Li s 14 4.856109 1 Li s - 16 1.625043 1 Li py 104 1.603017 6 Li py - 150 -0.428430 8 H s 76 -0.421456 5 Li pz - 132 -0.398858 7 Li px 33 -0.395769 2 H s + 102 5.508166 6 Li s 73 -5.017108 5 Li s + 131 -4.970164 7 Li s 14 4.841366 1 Li s + 16 1.597410 1 Li py 104 1.588265 6 Li py + 76 -0.429650 5 Li pz 132 -0.415444 7 Li px + 150 -0.412081 8 H s 134 0.363444 7 Li pz - Vector 29 Occ=0.000000D+00 E=-4.245979D-02 - MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.183957D-02 + MO Center= -2.4D-01, -1.2D+00, -2.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.953220 6 Li s 132 -0.885743 7 Li px - 76 -0.876364 5 Li pz 15 0.777815 1 Li px - 17 0.761664 1 Li pz 74 -0.760283 5 Li px - 134 -0.747575 7 Li pz 150 -0.743899 8 H s - 14 -0.730996 1 Li s 43 0.671212 3 H s + 102 2.669778 6 Li s 14 -1.501060 1 Li s + 132 -0.892626 7 Li px 76 -0.884657 5 Li pz + 74 -0.774772 5 Li px 134 -0.763033 7 Li pz + 150 -0.740458 8 H s 43 0.670715 3 H s + 15 0.635626 1 Li px 98 0.638582 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.041053D-02 - MO Center= -3.7D-02, -1.9D+00, 2.4D-02, r^2= 6.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.996363D-02 + MO Center= -2.8D-02, -1.7D+00, -1.8D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.124899 5 Li s 131 -16.637754 7 Li s - 69 3.462382 5 Li s 127 -3.448367 7 Li s - 74 -2.816725 5 Li px 134 2.799781 7 Li pz - 33 2.746807 2 H s 76 2.749235 5 Li pz - 53 -2.713938 4 H s 132 -2.658241 7 Li px + 73 17.511439 5 Li s 131 -17.209378 7 Li s + 69 4.109908 5 Li s 127 -4.096247 7 Li s + 33 2.967042 2 H s 53 -2.946500 4 H s + 74 -2.720646 5 Li px 134 2.726449 7 Li pz + 76 2.633438 5 Li pz 132 -2.567338 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.960836D-02 - MO Center= 1.4D-01, 7.4D-01, 1.1D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.888732D-02 + MO Center= 3.7D-02, 8.3D-01, 2.1D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.268307 1 Li s 131 -16.426325 7 Li s - 73 -15.919421 5 Li s 102 15.433589 6 Li s - 133 3.504564 7 Li py 75 3.451316 5 Li py - 104 2.571736 6 Li py 16 2.536857 1 Li py - 134 2.106400 7 Li pz 74 1.981590 5 Li px + 14 16.950931 1 Li s 131 -15.957055 7 Li s + 73 -15.556409 5 Li s 102 14.918795 6 Li s + 133 3.462766 7 Li py 75 3.374272 5 Li py + 104 2.476467 6 Li py 16 2.460001 1 Li py + 134 2.031299 7 Li pz 74 1.949053 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.901139D-02 - MO Center= 2.0D-02, -3.3D-01, -4.0D-02, r^2= 5.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.864536D-02 + MO Center= 1.0D-01, -5.0D-01, -1.0D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.096420 5 Li s 131 -7.846460 7 Li s - 69 3.363469 5 Li s 127 -3.355410 7 Li s - 75 -2.683267 5 Li py 133 2.632843 7 Li py - 15 -1.661791 1 Li px 17 1.660946 1 Li pz - 105 1.538674 6 Li pz 103 -1.494043 6 Li px + 73 5.049830 5 Li s 131 -4.463262 7 Li s + 69 2.696545 5 Li s 127 -2.678237 7 Li s + 75 -2.338829 5 Li py 133 2.218502 7 Li py + 15 -1.227079 1 Li px 17 1.185244 1 Li pz + 105 1.108338 6 Li pz 103 -1.041515 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.793210D-02 - MO Center= 4.6D-02, -3.6D-01, 4.6D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.715116D-02 + MO Center= 3.1D-02, -3.7D-01, 3.2D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.717644 6 Li s 14 52.390613 1 Li s - 103 7.665169 6 Li px 15 7.553909 1 Li px - 105 7.525288 6 Li pz 17 7.461391 1 Li pz - 104 -4.983932 6 Li py 16 4.299648 1 Li py - 132 2.825480 7 Li px 76 2.794839 5 Li pz + 102 -52.931548 6 Li s 14 51.851249 1 Li s + 103 7.494843 6 Li px 15 7.410716 1 Li px + 17 7.321937 1 Li pz 105 7.350158 6 Li pz + 104 -5.048030 6 Li py 16 4.429017 1 Li py + 132 2.847166 7 Li px 76 2.811531 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.461573D-02 - MO Center= 1.8D-01, -1.7D+00, 2.0D-01, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.395441D-02 + MO Center= 1.1D-01, -1.7D+00, 1.2D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.548630 6 Li pz 103 2.527511 6 Li px - 69 2.083717 5 Li s 127 -2.083787 7 Li s - 75 2.010982 5 Li py 134 2.012594 7 Li pz - 74 -1.988787 5 Li px 133 -1.998184 7 Li py - 15 1.658570 1 Li px 17 -1.616833 1 Li pz + 73 5.165039 5 Li s 131 -5.005024 7 Li s + 105 2.940703 6 Li pz 103 -2.871985 6 Li px + 75 -2.771107 5 Li py 133 2.758465 7 Li py + 69 -2.376913 5 Li s 127 2.385940 7 Li s + 17 2.281301 1 Li pz 15 -2.260572 1 Li px - Vector 35 Occ=0.000000D+00 E=-2.419076D-02 - MO Center= -1.5D-02, -1.5D+00, -1.0D-02, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.316258D-02 + MO Center= -2.5D-02, -1.5D+00, 3.6D-03, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.784825 1 Li s 102 -15.405803 6 Li s - 15 4.742956 1 Li px 105 4.719643 6 Li pz - 103 4.609526 6 Li px 17 4.572699 1 Li pz - 16 -3.712198 1 Li py 104 3.557278 6 Li py - 132 -1.897125 7 Li px 134 -1.772824 7 Li pz + 14 17.743813 1 Li s 102 -17.331597 6 Li s + 15 5.159900 1 Li px 105 5.068555 6 Li pz + 103 4.791606 6 Li px 17 4.704487 1 Li pz + 16 -3.531125 1 Li py 104 3.368312 6 Li py + 132 -1.864934 7 Li px 134 -1.762959 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.383569D-02 - MO Center= 2.0D-02, 3.3D+00, 9.3D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.294184D-02 + MO Center= -3.2D-02, -3.6D-01, -7.4D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.014419 7 Li s 73 25.851730 5 Li s - 75 -4.860042 5 Li py 133 4.838882 7 Li py - 134 4.545480 7 Li pz 74 -4.406629 5 Li px - 76 4.138394 5 Li pz 132 -4.112736 7 Li px - 17 3.427644 1 Li pz 15 -3.399347 1 Li px + 17 -5.063730 1 Li pz 15 4.622258 1 Li px + 103 -4.143085 6 Li px 105 3.830385 6 Li pz + 74 3.430078 5 Li px 134 -3.235674 7 Li pz + 76 2.853004 5 Li pz 132 -2.764195 7 Li px + 73 -2.365138 5 Li s 131 2.316401 7 Li s - Vector 37 Occ=0.000000D+00 E=-2.360501D-02 - MO Center= -2.8D-01, -4.0D-01, -2.9D-01, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.229300D-02 + MO Center= -1.5D-01, 3.3D+00, -3.9D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.628772 1 Li pz 15 4.449942 1 Li px - 103 -4.321504 6 Li px 105 4.263573 6 Li pz - 76 3.398639 5 Li pz 132 -3.397467 7 Li px - 74 2.794063 5 Li px 134 -2.666982 7 Li pz - 13 0.942523 1 Li pz 11 -0.925306 1 Li px + 131 -25.784454 7 Li s 73 25.313470 5 Li s + 76 4.712590 5 Li pz 132 -4.730434 7 Li px + 75 -4.461970 5 Li py 133 4.479325 7 Li py + 134 4.480176 7 Li pz 74 -4.286844 5 Li px + 103 -3.148146 6 Li px 105 3.108369 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.172536D-02 - MO Center= -7.3D-02, 2.1D-01, -1.3D-01, r^2= 7.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.101790D-02 + MO Center= -4.9D-02, 3.2D-01, -1.2D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.414303 1 Li s 73 -23.390269 5 Li s - 131 -23.095080 7 Li s 102 21.167833 6 Li s - 16 5.052202 1 Li py 104 4.602599 6 Li py - 74 3.666895 5 Li px 134 3.676742 7 Li pz - 76 -3.402940 5 Li pz 132 -3.287217 7 Li px + 14 25.806167 1 Li s 73 -24.106889 5 Li s + 131 -23.518824 7 Li s 102 21.878868 6 Li s + 16 5.108922 1 Li py 104 4.700931 6 Li py + 74 3.683010 5 Li px 134 3.645881 7 Li pz + 76 -3.442938 5 Li pz 132 -3.276008 7 Li px - Vector 39 Occ=0.000000D+00 E=-1.823037D-02 - MO Center= -1.9D-02, 5.2D-01, -2.5D-02, r^2= 6.6D+01 + Vector 39 Occ=0.000000D+00 E=-1.749682D-02 + MO Center= -1.9D-02, 2.9D-01, -3.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.138808 1 Li s 69 -5.419537 5 Li s - 127 -5.391889 7 Li s 131 -5.391566 7 Li s - 73 -5.346289 5 Li s 10 4.403909 1 Li s - 98 3.535427 6 Li s 102 3.277199 6 Li s - 130 2.203475 7 Li pz 12 2.188331 1 Li py + 69 5.358407 5 Li s 127 5.326721 7 Li s + 14 -4.774713 1 Li s 10 -4.692735 1 Li s + 98 -3.817062 6 Li s 131 3.020129 7 Li s + 73 2.943285 5 Li s 12 -2.258934 1 Li py + 130 -2.197893 7 Li pz 70 -2.164818 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.380313D-02 - MO Center= 2.5D-02, -1.7D+00, 3.1D-03, r^2= 5.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.313433D-02 + MO Center= 2.8D-02, -1.6D+00, 2.8D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.988994 1 Li s 73 -4.261902 5 Li s - 131 -4.149628 7 Li s 102 3.940949 6 Li s - 98 2.713382 6 Li s 10 2.275383 1 Li s - 100 1.751840 6 Li py 12 1.645919 1 Li py - 69 -1.500970 5 Li s 127 -1.504775 7 Li s + 14 4.423449 1 Li s 73 -3.898237 5 Li s + 102 3.792851 6 Li s 131 -3.769669 7 Li s + 98 2.645579 6 Li s 10 2.071110 1 Li s + 100 1.665612 6 Li py 12 1.543180 1 Li py + 69 -1.301029 5 Li s 127 -1.306843 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.123164D-02 - MO Center= 4.4D-03, -3.1D-01, 9.1D-04, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.107783D-02 + MO Center= -2.9D-05, -2.9D-01, -3.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -42.429708 6 Li s 14 42.173304 1 Li s - 10 11.242468 1 Li s 98 -11.261925 6 Li s - 103 5.865222 6 Li px 15 5.781530 1 Li px - 105 5.746805 6 Li pz 17 5.707554 1 Li pz - 104 -4.008697 6 Li py 11 3.952797 1 Li px + 102 -42.224999 6 Li s 14 41.944930 1 Li s + 10 11.231151 1 Li s 98 -11.258789 6 Li s + 103 5.814498 6 Li px 15 5.723020 1 Li px + 105 5.695797 6 Li pz 17 5.650208 1 Li pz + 104 -4.046412 6 Li py 11 3.949604 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.811686D-03 - MO Center= -5.1D-02, -5.4D-01, -5.2D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.379876D-03 + MO Center= -4.2D-02, -5.8D-01, -4.3D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.467235 6 Li s 33 -3.134101 2 H s - 53 -3.134945 4 H s 10 2.772814 1 Li s - 14 -2.176056 1 Li s 43 1.610336 3 H s - 15 -1.422679 1 Li px 17 -1.402361 1 Li pz - 99 -1.252329 6 Li px 101 -1.235904 6 Li pz + 98 -3.459347 6 Li s 33 3.198842 2 H s + 53 3.199723 4 H s 10 -2.821068 1 Li s + 14 2.186888 1 Li s 43 -1.616856 3 H s + 15 1.427592 1 Li px 17 1.407491 1 Li pz + 99 1.236350 6 Li px 150 -1.227276 8 H s - Vector 43 Occ=0.000000D+00 E= 3.325301D-03 - MO Center= 7.6D-02, -5.1D-01, 7.4D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.529564D-03 + MO Center= 8.4D-02, -5.1D-01, 8.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.579307 5 Li s 131 -2.527452 7 Li s - 17 1.177253 1 Li pz 15 -1.150997 1 Li px - 101 0.876828 6 Li pz 99 -0.868376 6 Li px - 76 0.737300 5 Li pz 132 -0.726942 7 Li px - 70 -0.700921 5 Li px 130 0.695285 7 Li pz + 73 2.733995 5 Li s 131 -2.684679 7 Li s + 17 1.195293 1 Li pz 15 -1.168825 1 Li px + 101 0.886100 6 Li pz 99 -0.877792 6 Li px + 76 0.763897 5 Li pz 132 -0.753770 7 Li px + 70 -0.707732 5 Li px 130 0.702679 7 Li pz - Vector 44 Occ=0.000000D+00 E= 5.275963D-03 - MO Center= -1.7D-01, -1.8D-01, -1.6D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.433068D-03 + MO Center= -1.8D-01, -2.0D-01, -1.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.574922 5 Li s 131 -18.385505 7 Li s - 33 -4.594518 2 H s 53 4.603691 4 H s - 134 2.976421 7 Li pz 74 -2.950130 5 Li px - 76 2.844756 5 Li pz 132 -2.783899 7 Li px - 105 2.045654 6 Li pz 103 -2.006657 6 Li px + 73 18.397528 5 Li s 131 -18.220633 7 Li s + 33 -4.601130 2 H s 53 4.607510 4 H s + 134 2.946158 7 Li pz 74 -2.918755 5 Li px + 76 2.805289 5 Li pz 132 -2.746649 7 Li px + 105 2.037473 6 Li pz 103 -1.999406 6 Li px - Vector 45 Occ=0.000000D+00 E= 6.446723D-03 - MO Center= -7.1D-02, 1.1D+00, -7.8D-02, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 6.893601D-03 + MO Center= -7.2D-02, 1.1D+00, -7.9D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.069103 7 Li s 73 -10.866983 5 Li s - 14 10.758873 1 Li s 102 10.186616 6 Li s - 75 2.716119 5 Li py 133 2.708159 7 Li py - 43 2.312322 3 H s 150 2.048016 8 H s - 71 -1.731260 5 Li py 129 -1.724936 7 Li py + 131 -11.277718 7 Li s 14 11.060456 1 Li s + 73 -11.106671 5 Li s 102 10.352804 6 Li s + 75 2.773020 5 Li py 133 2.760763 7 Li py + 43 2.295538 3 H s 150 2.034776 8 H s + 132 -1.733156 7 Li px 71 -1.724035 5 Li py - Vector 46 Occ=0.000000D+00 E= 1.265072D-02 - MO Center= -1.5D-01, -5.5D-01, -1.4D-01, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.285972D-02 + MO Center= -1.4D-01, -3.7D-01, -1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.929010 6 Li s 73 -9.894478 5 Li s - 131 -9.745138 7 Li s 69 -6.778212 5 Li s - 127 -6.802761 7 Li s 14 6.638525 1 Li s - 98 2.921938 6 Li s 104 2.646589 6 Li py - 100 2.134463 6 Li py 16 2.058334 1 Li py + 102 15.619057 6 Li s 73 -12.150821 5 Li s + 131 -11.969259 7 Li s 14 10.772964 1 Li s + 69 -8.169254 5 Li s 127 -8.192559 7 Li s + 104 3.023802 6 Li py 16 2.669652 1 Li py + 98 2.400770 6 Li s 150 2.368292 8 H s - Vector 47 Occ=0.000000D+00 E= 1.300625D-02 - MO Center= 1.2D-01, -5.9D-01, 1.3D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.330584D-02 + MO Center= 1.2D-01, -7.7D-01, 1.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.883761 1 Li s 73 -9.829850 5 Li s - 131 -9.707447 7 Li s 69 -6.003932 5 Li s - 127 -6.004172 7 Li s 102 5.237941 6 Li s - 10 4.048791 1 Li s 16 2.563847 1 Li py - 43 2.355626 3 H s 11 2.255219 1 Li px + 14 13.211742 1 Li s 73 -6.848732 5 Li s + 131 -6.758901 7 Li s 10 4.149723 1 Li s + 69 -3.999179 5 Li s 127 -3.986610 7 Li s + 98 -2.538624 6 Li s 11 2.317967 1 Li px + 13 2.285847 1 Li pz 16 1.914860 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.369546D-02 - MO Center= -1.0D-02, 7.9D-01, 2.0D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 1.393912D-02 + MO Center= -1.1D-02, 7.9D-01, 2.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.257070 5 Li s 131 -4.240560 7 Li s - 69 2.490254 5 Li s 127 -2.420821 7 Li s - 133 2.012662 7 Li py 75 -1.999466 5 Li py - 72 1.791717 5 Li pz 130 1.793263 7 Li pz - 70 -1.778023 5 Li px 128 -1.753345 7 Li px + 73 4.002935 5 Li s 131 -4.005734 7 Li s + 69 2.502259 5 Li s 127 -2.445659 7 Li s + 133 2.000774 7 Li py 75 -1.984363 5 Li py + 72 1.785563 5 Li pz 130 1.789031 7 Li pz + 70 -1.771501 5 Li px 128 -1.751343 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.231707D-02 - MO Center= -1.1D-01, -3.8D-01, 4.0D-02, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.250246D-02 + MO Center= -1.1D-01, -3.7D-01, 4.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.915611 7 Li s 73 24.266999 5 Li s - 127 3.756041 7 Li s 133 3.738804 7 Li py - 75 -3.666740 5 Li py 69 -3.647397 5 Li s - 134 3.628866 7 Li pz 74 -3.478038 5 Li px - 132 -3.433925 7 Li px 76 3.397786 5 Li pz + 131 -25.249999 7 Li s 73 24.573219 5 Li s + 133 3.794653 7 Li py 127 3.747405 7 Li s + 75 -3.717743 5 Li py 134 3.678532 7 Li pz + 69 -3.638697 5 Li s 74 -3.523455 5 Li px + 132 -3.479869 7 Li px 76 3.441043 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.300188D-02 - MO Center= 4.9D-02, -8.9D-01, -1.3D-01, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 2.314763D-02 + MO Center= 5.2D-02, -9.1D-01, -1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.689802 5 Li s 102 -10.348831 6 Li s - 14 -9.619129 1 Li s 131 9.141307 7 Li s - 98 5.669376 6 Li s 10 5.247332 1 Li s - 53 -5.179607 4 H s 33 -5.058022 2 H s - 69 -3.170126 5 Li s 127 -2.943353 7 Li s + 73 10.890571 5 Li s 102 -10.520714 6 Li s + 14 -9.783385 1 Li s 131 9.274255 7 Li s + 98 5.616723 6 Li s 10 5.178453 1 Li s + 53 -5.176569 4 H s 33 -5.051021 2 H s + 69 -3.087898 5 Li s 127 -2.854063 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.107936D-02 - MO Center= -6.0D-02, -4.5D-01, -6.2D-02, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.117667D-02 + MO Center= -5.9D-02, -4.4D-01, -6.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.994401 1 Li s 102 -35.580433 6 Li s - 98 7.898758 6 Li s 10 -7.772741 1 Li s - 15 5.604001 1 Li px 17 5.515599 1 Li pz - 103 5.437758 6 Li px 105 5.346574 6 Li pz - 43 3.804198 3 H s 150 -3.603392 8 H s + 14 37.019934 1 Li s 102 -35.574691 6 Li s + 98 7.852377 6 Li s 10 -7.730873 1 Li s + 15 5.607985 1 Li px 17 5.519307 1 Li pz + 103 5.441054 6 Li px 105 5.349592 6 Li pz + 43 3.837764 3 H s 150 -3.635184 8 H s - Vector 52 Occ=0.000000D+00 E= 3.916545D-02 - MO Center= 8.7D-02, -1.5D+00, 8.1D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.923324D-02 + MO Center= 8.6D-02, -1.5D+00, 8.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.624993 6 Li s 73 -11.934128 5 Li s - 131 -11.928797 7 Li s 14 9.203554 1 Li s - 69 8.720735 5 Li s 127 8.701972 7 Li s - 98 -7.549546 6 Li s 10 -7.133989 1 Li s - 33 -3.349710 2 H s 53 -3.335052 4 H s + 102 15.786488 6 Li s 73 -12.101990 5 Li s + 131 -12.096104 7 Li s 14 9.382332 1 Li s + 69 8.716025 5 Li s 127 8.697366 7 Li s + 98 -7.559105 6 Li s 10 -7.152383 1 Li s + 33 -3.337044 2 H s 53 -3.322442 4 H s - Vector 53 Occ=0.000000D+00 E= 4.208311D-02 - MO Center= -1.3D-01, 9.0D-01, -1.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.214287D-02 + MO Center= -1.3D-01, 8.9D-01, -1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.850768 1 Li s 102 -29.939488 6 Li s - 10 -5.629480 1 Li s 43 -5.309396 3 H s - 150 4.771206 8 H s 15 4.365554 1 Li px - 17 4.317707 1 Li pz 103 4.115574 6 Li px - 105 4.034223 6 Li pz 98 3.933858 6 Li s + 14 32.219957 1 Li s 102 -30.343847 6 Li s + 10 -5.644585 1 Li s 43 -5.286913 3 H s + 150 4.758059 8 H s 15 4.419364 1 Li px + 17 4.370720 1 Li pz 103 4.173859 6 Li px + 105 4.091635 6 Li pz 98 3.978364 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.614396D-02 + Vector 54 Occ=0.000000D+00 E= 4.626581D-02 MO Center= 3.0D-01, -2.7D-01, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.221157 6 Li pz 103 -2.143833 6 Li px - 101 -1.973766 6 Li pz 99 1.952041 6 Li px - 15 1.715102 1 Li px 17 -1.702726 1 Li pz - 128 1.494268 7 Li px 72 -1.460936 5 Li pz - 74 1.453763 5 Li px 134 -1.434289 7 Li pz + 105 -2.246020 6 Li pz 103 2.167741 6 Li px + 101 1.977669 6 Li pz 99 -1.955807 6 Li px + 15 -1.725058 1 Li px 17 1.712588 1 Li pz + 128 -1.496688 7 Li px 72 1.463216 5 Li pz + 74 -1.462959 5 Li px 134 1.443498 7 Li pz - Vector 55 Occ=0.000000D+00 E= 4.996487D-02 + Vector 55 Occ=0.000000D+00 E= 5.004085D-02 MO Center= -3.7D-01, -1.2D+00, -3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.501292 7 Li s 69 4.459241 5 Li s - 73 -2.251464 5 Li s 131 2.230079 7 Li s - 13 1.966594 1 Li pz 11 -1.935935 1 Li px - 71 -1.858008 5 Li py 129 1.849901 7 Li py - 15 1.430596 1 Li px 17 -1.361066 1 Li pz + 127 -4.511898 7 Li s 69 4.471180 5 Li s + 73 -2.374315 5 Li s 131 2.348687 7 Li s + 13 1.971716 1 Li pz 11 -1.938598 1 Li px + 71 -1.860692 5 Li py 129 1.852582 7 Li py + 15 1.449483 1 Li px 17 -1.395410 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.025226D-02 - MO Center= -2.3D-02, -1.0D+00, -5.2D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.040344D-02 + MO Center= -2.4D-02, -1.0D+00, -5.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.355880 6 Li s 14 -3.673470 1 Li s - 12 -2.554959 1 Li py 100 2.499472 6 Li py - 10 -2.221834 1 Li s 16 2.026835 1 Li py - 98 1.964169 6 Li s 104 -1.802744 6 Li py - 103 -1.647895 6 Li px 105 -1.627013 6 Li pz + 102 4.431980 6 Li s 14 -3.757674 1 Li s + 12 -2.556984 1 Li py 100 2.501774 6 Li py + 10 -2.213476 1 Li s 16 2.049301 1 Li py + 98 1.957493 6 Li s 104 -1.825633 6 Li py + 103 -1.677724 6 Li px 105 -1.651073 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.139458D-02 - MO Center= 8.5D-03, -4.6D-02, -2.3D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.155228D-02 + MO Center= 1.3D-02, -4.0D-02, -2.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.200025 7 Li s 73 9.890716 5 Li s - 53 4.550239 4 H s 127 4.412380 7 Li s - 33 -3.356610 2 H s 69 -3.257028 5 Li s - 134 1.985544 7 Li pz 132 -1.884690 7 Li px - 74 -1.823814 5 Li px 76 1.788638 5 Li pz + 131 -10.337451 7 Li s 73 9.936525 5 Li s + 53 4.654815 4 H s 127 4.502992 7 Li s + 33 -3.225215 2 H s 69 -3.141302 5 Li s + 134 2.017382 7 Li pz 132 -1.914051 7 Li px + 74 -1.826276 5 Li px 76 1.792384 5 Li pz - Vector 58 Occ=0.000000D+00 E= 7.190285D-02 - MO Center= -1.6D-02, -1.5D-01, 2.8D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.198057D-02 + MO Center= -2.0D-02, -1.5D-01, 3.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.574999 1 Li s 98 5.529762 6 Li s - 33 -4.852786 2 H s 69 -4.314120 5 Li s - 53 -3.678890 4 H s 127 -3.157580 7 Li s - 73 2.952040 5 Li s 14 -2.143429 1 Li s - 43 1.952969 3 H s 100 1.932534 6 Li py + 10 5.554163 1 Li s 98 5.514037 6 Li s + 33 -4.948588 2 H s 69 -4.403903 5 Li s + 53 -3.555621 4 H s 73 3.279042 5 Li s + 127 -3.034477 7 Li s 14 -2.166457 1 Li s + 43 1.944315 3 H s 100 1.925732 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.492844D-02 - MO Center= -8.6D-02, -5.2D-01, -9.2D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.498499D-02 + MO Center= -8.5D-02, -5.2D-01, -9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.493545 6 Li s 14 17.546311 1 Li s - 10 9.334766 1 Li s 98 -9.318335 6 Li s - 11 3.273024 1 Li px 13 3.223302 1 Li pz - 99 3.158175 6 Li px 101 3.111841 6 Li pz - 103 2.431274 6 Li px 105 2.386551 6 Li pz + 102 -18.503093 6 Li s 14 17.581405 1 Li s + 10 9.341527 1 Li s 98 -9.323225 6 Li s + 11 3.276689 1 Li px 13 3.227128 1 Li pz + 99 3.162955 6 Li px 101 3.116864 6 Li pz + 103 2.428186 6 Li px 105 2.383787 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.764430D-02 - MO Center= 5.2D-02, -4.9D-01, 2.1D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.773753D-02 + MO Center= 5.1D-02, -5.0D-01, 2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.945027 1 Li s 131 -6.768133 7 Li s - 73 -6.672186 5 Li s 69 -6.017548 5 Li s - 127 -5.947713 7 Li s 102 5.188822 6 Li s - 53 5.111173 4 H s 33 5.061903 2 H s - 71 1.894042 5 Li py 129 1.851448 7 Li py + 14 8.911643 1 Li s 131 -6.779691 7 Li s + 73 -6.681016 5 Li s 69 -6.029876 5 Li s + 127 -5.959575 7 Li s 102 5.245375 6 Li s + 53 5.110000 4 H s 33 5.060456 2 H s + 71 1.896151 5 Li py 129 1.853396 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.334269D-01 - MO Center= -1.9D-02, -3.4D-01, -1.6D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.334750D-01 + MO Center= -1.8D-02, -3.4D-01, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.237033 5 Li s 127 1.233386 7 Li s - 94 -0.933640 6 Li s 6 -0.926437 1 Li s - 85 -0.878497 5 Li dxz 143 -0.879234 7 Li dxz - 65 -0.873988 5 Li s 123 -0.877583 7 Li s - 52 0.757047 4 H s 32 0.753098 2 H s + 69 1.241913 5 Li s 127 1.238261 7 Li s + 94 -0.933730 6 Li s 6 -0.926447 1 Li s + 65 -0.875101 5 Li s 85 -0.878492 5 Li dxz + 123 -0.878703 7 Li s 143 -0.879208 7 Li dxz + 52 0.757627 4 H s 32 0.753672 2 H s - Vector 62 Occ=0.000000D+00 E= 1.392372D-01 + Vector 62 Occ=0.000000D+00 E= 1.392404D-01 MO Center= 5.3D-02, 3.4D-01, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 0.936253 7 Li dxy 87 -0.922942 5 Li dyz - 33 -0.840102 2 H s 53 0.837237 4 H s - 84 -0.640795 5 Li dxy 145 0.628878 7 Li dyz - 88 -0.277496 5 Li dzz 97 0.278349 6 Li pz - 95 -0.273210 6 Li px 141 0.269656 7 Li dxx + 142 0.936185 7 Li dxy 87 -0.922873 5 Li dyz + 33 -0.839475 2 H s 53 0.836624 4 H s + 84 -0.640913 5 Li dxy 145 0.628994 7 Li dyz + 88 -0.277547 5 Li dzz 97 0.278298 6 Li pz + 95 -0.273151 6 Li px 141 0.269707 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.469717D-01 + Vector 63 Occ=0.000000D+00 E= 1.469754D-01 MO Center= -1.1D-01, 9.6D-02, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.435591 2 H s 53 -3.416739 4 H s - 145 0.773293 7 Li dyz 84 -0.752029 5 Li dxy - 127 -0.684024 7 Li s 69 0.679771 5 Li s - 73 -0.622858 5 Li s 131 0.607646 7 Li s - 85 -0.602965 5 Li dxz 143 0.598387 7 Li dxz + 33 3.435260 2 H s 53 -3.416450 4 H s + 145 0.773221 7 Li dyz 84 -0.751899 5 Li dxy + 127 -0.683926 7 Li s 69 0.679643 5 Li s + 73 -0.621869 5 Li s 131 0.606703 7 Li s + 85 -0.603019 5 Li dxz 143 0.598454 7 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.492329D-01 + Vector 64 Occ=0.000000D+00 E= 1.492403D-01 MO Center= -3.1D-02, -2.6D-01, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.581301 1 Li s 102 -2.495927 6 Li s - 150 -1.372401 8 H s 43 1.218872 3 H s - 149 -0.898602 8 H s 42 0.835588 3 H s - 10 0.736744 1 Li s 27 -0.599560 1 Li dyy - 84 0.567033 5 Li dxy 115 0.564374 6 Li dyy + 14 2.583980 1 Li s 102 -2.496649 6 Li s + 150 -1.372312 8 H s 43 1.218699 3 H s + 149 -0.898725 8 H s 42 0.835639 3 H s + 10 0.738078 1 Li s 27 -0.599643 1 Li dyy + 84 0.567016 5 Li dxy 115 0.564423 6 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.595779D-01 + Vector 65 Occ=0.000000D+00 E= 1.595849D-01 MO Center= -2.6D-02, -4.4D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.510319 6 Li dyz 28 -0.503852 1 Li dyz - 113 -0.504096 6 Li dxy 25 0.492064 1 Li dxy - 83 0.462522 5 Li dxx 146 -0.464504 7 Li dzz - 141 0.459812 7 Li dxx 88 -0.456264 5 Li dzz - 9 0.451822 1 Li pz 7 -0.443335 1 Li px + 116 0.510326 6 Li dyz 28 -0.503891 1 Li dyz + 113 -0.504102 6 Li dxy 25 0.492102 1 Li dxy + 83 0.462505 5 Li dxx 146 -0.464486 7 Li dzz + 141 0.459779 7 Li dxx 88 -0.456226 5 Li dzz + 9 0.451912 1 Li pz 7 -0.443430 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.789434D-01 + Vector 66 Occ=0.000000D+00 E= 1.789489D-01 MO Center= 2.4D-02, -6.2D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.167728 7 Li s 73 1.161858 5 Li s - 33 0.883312 2 H s 53 -0.866747 4 H s - 86 -0.709041 5 Li dyy 144 0.694194 7 Li dyy - 145 0.685539 7 Li dyz 84 -0.647829 5 Li dxy - 32 -0.582719 2 H s 142 -0.572407 7 Li dxy + 73 1.165191 5 Li s 131 -1.170964 7 Li s + 33 0.883617 2 H s 53 -0.867216 4 H s + 86 -0.708921 5 Li dyy 144 0.694133 7 Li dyy + 145 0.685558 7 Li dyz 84 -0.647936 5 Li dxy + 32 -0.582659 2 H s 142 -0.572421 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.805142D-01 + Vector 67 Occ=0.000000D+00 E= 1.805276D-01 MO Center= -1.3D-02, -3.7D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.665895 5 Li s 127 3.665385 7 Li s - 10 -2.699704 1 Li s 98 -2.462574 6 Li s - 12 -1.224063 1 Li py 100 -1.201704 6 Li py - 53 -1.152377 4 H s 33 -1.129485 2 H s - 43 -0.885262 3 H s 52 0.840574 4 H s + 69 3.667697 5 Li s 127 3.667211 7 Li s + 10 -2.701238 1 Li s 98 -2.464226 6 Li s + 12 -1.225111 1 Li py 100 -1.202826 6 Li py + 53 -1.152645 4 H s 33 -1.129903 2 H s + 43 -0.885732 3 H s 52 0.840205 4 H s - Vector 68 Occ=0.000000D+00 E= 2.083849D-01 + Vector 68 Occ=0.000000D+00 E= 2.084031D-01 MO Center= -5.1D-02, 2.3D-01, -7.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.437378 2 H s 53 -2.382108 4 H s - 73 -1.985122 5 Li s 127 1.907826 7 Li s - 131 1.892023 7 Li s 69 -1.800970 5 Li s - 143 -1.340823 7 Li dxz 85 1.320301 5 Li dxz - 130 -1.097769 7 Li pz 128 1.075381 7 Li px + 33 2.436339 2 H s 53 -2.381055 4 H s + 73 -1.976549 5 Li s 127 1.909563 7 Li s + 131 1.882845 7 Li s 69 -1.802640 5 Li s + 143 -1.340929 7 Li dxz 85 1.320414 5 Li dxz + 130 -1.098465 7 Li pz 128 1.076112 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.143259D-01 + Vector 69 Occ=0.000000D+00 E= 2.143409D-01 MO Center= 7.2D-02, -8.8D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.715944 1 Li s 98 3.638363 6 Li s - 32 -2.449519 2 H s 52 -2.445188 4 H s - 69 -2.402265 5 Li s 127 -2.320803 7 Li s - 14 -1.715185 1 Li s 131 1.493190 7 Li s - 73 1.365845 5 Li s 102 -1.244557 6 Li s + 10 3.718782 1 Li s 98 3.641649 6 Li s + 32 -2.451122 2 H s 52 -2.446796 4 H s + 69 -2.403221 5 Li s 127 -2.321695 7 Li s + 14 -1.725467 1 Li s 131 1.506160 7 Li s + 73 1.379267 5 Li s 102 -1.260961 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.209902D-01 + Vector 70 Occ=0.000000D+00 E= 2.209974D-01 MO Center= -8.2D-02, -1.1D+00, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.880433 1 Li dxx 29 -0.863093 1 Li dzz - 117 -0.835660 6 Li dzz 112 0.822735 6 Li dxx - 25 -0.393714 1 Li dxy 28 0.393770 1 Li dyz - 146 -0.325052 7 Li dzz 113 0.322967 6 Li dxy - 116 -0.324252 6 Li dyz 83 0.311785 5 Li dxx + 24 0.880402 1 Li dxx 29 -0.863117 1 Li dzz + 117 -0.835655 6 Li dzz 112 0.822804 6 Li dxx + 25 -0.393663 1 Li dxy 28 0.393757 1 Li dyz + 146 -0.325102 7 Li dzz 113 0.322974 6 Li dxy + 116 -0.324204 6 Li dyz 83 0.311866 5 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.221117D-01 + Vector 71 Occ=0.000000D+00 E= 2.221236D-01 MO Center= -4.1D-02, -7.0D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.959350 6 Li s 14 3.775931 1 Li s - 95 -1.504760 6 Li px 7 -1.486272 1 Li px - 97 -1.478691 6 Li pz 9 -1.462711 1 Li pz - 98 1.316642 6 Li s 94 0.970202 6 Li s - 6 -0.948718 1 Li s 10 -0.931878 1 Li s + 102 -3.963183 6 Li s 14 3.779276 1 Li s + 95 -1.504614 6 Li px 7 -1.486120 1 Li px + 97 -1.478542 6 Li pz 9 -1.462543 1 Li pz + 98 1.316662 6 Li s 94 0.969984 6 Li s + 6 -0.948463 1 Li s 10 -0.932676 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.271239D-01 - MO Center= -3.8D-03, -2.5D-01, -9.6D-03, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.271334D-01 + MO Center= -3.9D-03, -2.5D-01, -9.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.983690 2 H s 53 3.955417 4 H s - 14 2.175145 1 Li s 32 2.098758 2 H s - 52 2.096522 4 H s 69 -2.081381 5 Li s - 127 -2.084155 7 Li s 73 -1.693609 5 Li s - 131 -1.681551 7 Li s 102 1.601259 6 Li s + 33 3.982905 2 H s 53 3.954622 4 H s + 14 2.175466 1 Li s 32 2.097337 2 H s + 52 2.095097 4 H s 69 -2.083712 5 Li s + 127 -2.086465 7 Li s 73 -1.693083 5 Li s + 131 -1.680942 7 Li s 102 1.599908 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.334854D-01 + Vector 73 Occ=0.000000D+00 E= 2.334955D-01 MO Center= -6.5D-02, -4.2D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.674079 1 Li s 98 -2.152517 6 Li s - 102 -1.708045 6 Li s 14 1.196575 1 Li s - 11 0.936857 1 Li px 149 0.928718 8 H s - 13 0.922759 1 Li pz 99 0.857516 6 Li px - 101 0.844336 6 Li pz 42 -0.810615 3 H s + 10 2.674667 1 Li s 98 -2.153176 6 Li s + 102 -1.709919 6 Li s 14 1.196930 1 Li s + 11 0.937586 1 Li px 149 0.929028 8 H s + 13 0.923480 1 Li pz 99 0.858267 6 Li px + 101 0.845078 6 Li pz 42 -0.810999 3 H s - Vector 74 Occ=0.000000D+00 E= 2.569796D-01 + Vector 74 Occ=0.000000D+00 E= 2.569942D-01 MO Center= -3.5D-02, -2.9D-01, -4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.412275 2 H s 53 2.388163 4 H s - 98 -1.077250 6 Li s 10 -1.023940 1 Li s - 42 0.887490 3 H s 14 0.802235 1 Li s - 85 0.746609 5 Li dxz 143 0.735305 7 Li dxz - 26 0.695360 1 Li dxz 145 0.693632 7 Li dyz + 33 2.412443 2 H s 53 2.388364 4 H s + 98 -1.076931 6 Li s 10 -1.023408 1 Li s + 42 0.887815 3 H s 14 0.802384 1 Li s + 85 0.746649 5 Li dxz 143 0.735348 7 Li dxz + 26 0.695101 1 Li dxz 145 0.693753 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.857875D-01 + Vector 75 Occ=0.000000D+00 E= 2.858130D-01 MO Center= 2.0D-02, 1.2D-01, 6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.063182 1 Li s 131 -3.889459 7 Li s - 73 -3.761044 5 Li s 32 -3.237916 2 H s - 52 -3.166348 4 H s 102 3.050254 6 Li s - 127 2.586386 7 Li s 69 2.464420 5 Li s - 123 2.221335 7 Li s 65 2.158006 5 Li s + 14 4.077144 1 Li s 131 -3.902421 7 Li s + 73 -3.773425 5 Li s 32 -3.238073 2 H s + 52 -3.166280 4 H s 102 3.061759 6 Li s + 127 2.588131 7 Li s 69 2.465885 5 Li s + 123 2.220758 7 Li s 65 2.157281 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.893143D-01 + Vector 76 Occ=0.000000D+00 E= 2.893317D-01 MO Center= 6.3D-02, -5.9D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.716562 5 Li s 131 -5.564245 7 Li s - 69 -3.869084 5 Li s 127 3.780592 7 Li s - 52 3.551732 4 H s 32 -3.474820 2 H s - 65 -2.676459 5 Li s 123 2.613655 7 Li s - 67 2.443242 5 Li py 125 -2.374426 7 Li py + 73 5.726668 5 Li s 131 -5.573636 7 Li s + 69 -3.869986 5 Li s 127 3.781261 7 Li s + 52 3.551586 4 H s 32 -3.474426 2 H s + 65 -2.675516 5 Li s 123 2.612561 7 Li s + 67 2.443174 5 Li py 125 -2.374210 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.066866D-01 - MO Center= 2.1D-02, -1.9D-01, 5.9D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.067041D-01 + MO Center= 2.1D-02, -1.9D-01, 5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.934631 7 Li s 73 -3.839408 5 Li s - 32 3.654214 2 H s 52 -3.623369 4 H s - 123 -1.840864 7 Li s 65 1.794094 5 Li s - 125 1.612860 7 Li py 67 -1.587955 5 Li py - 112 -1.021029 6 Li dxx 117 1.024931 6 Li dzz + 131 3.934961 7 Li s 73 -3.839658 5 Li s + 32 3.655872 2 H s 52 -3.624987 4 H s + 123 -1.841136 7 Li s 65 1.794380 5 Li s + 125 1.613517 7 Li py 67 -1.588605 5 Li py + 112 -1.021332 6 Li dxx 117 1.025218 6 Li dzz - Vector 78 Occ=0.000000D+00 E= 3.095222D-01 + Vector 78 Occ=0.000000D+00 E= 3.095335D-01 MO Center= -2.9D-02, -3.7D-01, -8.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.983806 6 Li s 10 5.932280 1 Li s - 14 -3.789471 1 Li s 102 2.746794 6 Li s - 7 1.486036 1 Li px 9 1.479553 1 Li pz - 94 -1.447103 6 Li s 95 1.408838 6 Li px - 6 1.401131 1 Li s 97 1.383477 6 Li pz + 98 -5.984908 6 Li s 10 5.933473 1 Li s + 14 -3.798770 1 Li s 102 2.756256 6 Li s + 7 1.486665 1 Li px 9 1.480127 1 Li pz + 94 -1.447689 6 Li s 95 1.409630 6 Li px + 6 1.401869 1 Li s 97 1.384210 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.196901D-01 - MO Center= -3.2D-03, 1.1D+00, -1.9D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.197126D-01 + MO Center= -3.1D-03, 1.1D+00, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.715955 6 Li s 73 3.588870 5 Li s - 131 3.473377 7 Li s 14 -2.922617 1 Li s - 10 -1.623154 1 Li s 43 -1.590919 3 H s - 149 1.476337 8 H s 42 1.467830 3 H s - 150 -1.436858 8 H s 69 1.188245 5 Li s + 102 -3.719373 6 Li s 73 3.594005 5 Li s + 131 3.478592 7 Li s 14 -2.929064 1 Li s + 10 -1.622862 1 Li s 43 -1.591719 3 H s + 149 1.476546 8 H s 42 1.468011 3 H s + 150 -1.437482 8 H s 69 1.188999 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.221628D-01 + Vector 80 Occ=0.000000D+00 E= 3.221745D-01 MO Center= -1.3D-01, -7.4D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.213528 1 Li dxy 28 -1.190206 1 Li dyz - 116 1.055455 6 Li dyz 113 -1.004129 6 Li dxy - 84 -0.865308 5 Li dxy 145 0.820787 7 Li dyz - 142 0.761764 7 Li dxy 87 -0.747291 5 Li dyz - 11 0.672251 1 Li px 29 -0.656747 1 Li dzz + 25 1.213595 1 Li dxy 28 -1.190244 1 Li dyz + 116 1.055637 6 Li dyz 113 -1.004315 6 Li dxy + 84 -0.865408 5 Li dxy 145 0.820829 7 Li dyz + 142 0.761936 7 Li dxy 87 -0.747400 5 Li dyz + 11 0.672469 1 Li px 29 -0.656854 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.343666D-01 - MO Center= 1.8D-02, -9.1D-01, 8.9D-03, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.343834D-01 + MO Center= 1.8D-02, -9.1D-01, 9.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.510043 6 Li s 14 18.257636 1 Li s - 10 -3.359369 1 Li s 98 3.340132 6 Li s - 95 -2.944628 6 Li px 7 -2.922488 1 Li px - 9 -2.880776 1 Li pz 97 -2.892740 6 Li pz - 103 2.708100 6 Li px 15 2.687340 1 Li px + 102 -18.528494 6 Li s 14 18.274846 1 Li s + 10 -3.357443 1 Li s 98 3.338076 6 Li s + 95 -2.944850 6 Li px 7 -2.922672 1 Li px + 9 -2.880966 1 Li pz 97 -2.892961 6 Li pz + 103 2.710779 6 Li px 15 2.689841 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.406105D-01 - MO Center= -3.0D-02, 1.5D+00, -1.3D-02, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.406248D-01 + MO Center= -3.1D-02, 1.5D+00, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.488588 1 Li s 69 -4.053735 5 Li s - 127 -4.055342 7 Li s 73 -2.860035 5 Li s - 131 -2.830526 7 Li s 43 2.338191 3 H s - 65 -2.326138 5 Li s 123 -2.332721 7 Li s - 150 2.013461 8 H s 98 1.848646 6 Li s + 14 4.497663 1 Li s 69 -4.054975 5 Li s + 127 -4.056625 7 Li s 73 -2.867146 5 Li s + 131 -2.837425 7 Li s 43 2.339225 3 H s + 65 -2.325956 5 Li s 123 -2.332590 7 Li s + 150 2.014487 8 H s 98 1.849292 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.469603D-01 + Vector 83 Occ=0.000000D+00 E= 3.469694D-01 MO Center= 1.3D-02, 4.6D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.456602 5 Li s 131 -5.468287 7 Li s - 32 2.731148 2 H s 52 -2.714841 4 H s - 86 1.862258 5 Li dyy 144 -1.863004 7 Li dyy - 65 -1.610793 5 Li s 123 1.601344 7 Li s - 33 1.492217 2 H s 53 -1.455997 4 H s + 73 5.464199 5 Li s 131 -5.475925 7 Li s + 32 2.730075 2 H s 52 -2.713796 4 H s + 86 1.862149 5 Li dyy 144 -1.862860 7 Li dyy + 65 -1.611696 5 Li s 123 1.602202 7 Li s + 33 1.491219 2 H s 53 -1.455047 4 H s - Vector 84 Occ=0.000000D+00 E= 3.672093D-01 + Vector 84 Occ=0.000000D+00 E= 3.672339D-01 MO Center= 4.6D-01, -1.3D+00, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.403814 6 Li s 14 -9.923969 1 Li s - 104 1.520949 6 Li py 94 -1.433425 6 Li s - 103 -1.403646 6 Li px 105 -1.370692 6 Li pz - 131 -1.173105 7 Li s 73 -1.161781 5 Li s - 15 -1.145690 1 Li px 17 -1.130896 1 Li pz + 102 12.421106 6 Li s 14 -9.917969 1 Li s + 104 1.524872 6 Li py 94 -1.438412 6 Li s + 103 -1.404666 6 Li px 105 -1.371659 6 Li pz + 131 -1.184156 7 Li s 73 -1.172748 5 Li s + 15 -1.144338 1 Li px 17 -1.129556 1 Li pz - Vector 85 Occ=0.000000D+00 E= 3.682926D-01 - MO Center= -5.3D-01, -1.4D+00, -5.3D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.683081D-01 + MO Center= -5.4D-01, -1.4D+00, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.597485 1 Li s 73 -5.515777 5 Li s - 131 -5.522327 7 Li s 10 -3.594725 1 Li s - 98 -3.449125 6 Li s 6 -3.187147 1 Li s - 102 3.146210 6 Li s 69 3.093691 5 Li s - 127 3.095909 7 Li s 94 -2.756604 6 Li s + 14 8.624176 1 Li s 73 -5.521491 5 Li s + 131 -5.527991 7 Li s 10 -3.592653 1 Li s + 98 -3.448563 6 Li s 6 -3.187640 1 Li s + 102 3.131082 6 Li s 69 3.091338 5 Li s + 127 3.093539 7 Li s 94 -2.754418 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.783110D-01 + Vector 86 Occ=0.000000D+00 E= 3.783341D-01 MO Center= -3.6D-02, 3.7D-02, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.989187 5 Li s 131 -5.950300 7 Li s - 123 1.405469 7 Li s 65 -1.374682 5 Li s - 127 1.237277 7 Li s 69 -1.181923 5 Li s - 75 -1.146310 5 Li py 133 1.134270 7 Li py - 144 -0.860223 7 Li dyy 86 0.836481 5 Li dyy + 73 5.999934 5 Li s 131 -5.961057 7 Li s + 123 1.405194 7 Li s 65 -1.374446 5 Li s + 127 1.238008 7 Li s 69 -1.182702 5 Li s + 75 -1.148788 5 Li py 133 1.136730 7 Li py + 144 -0.860243 7 Li dyy 86 0.836536 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.827365D-01 + Vector 87 Occ=0.000000D+00 E= 3.827529D-01 MO Center= -4.7D-02, 6.9D-01, 3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -1.004869 7 Li pz 66 0.994572 5 Li px - 124 -0.999279 7 Li px 68 0.957319 5 Li pz - 128 0.668687 7 Li px 120 0.663883 7 Li px - 70 -0.650729 5 Li px 130 0.653170 7 Li pz - 64 -0.642276 5 Li pz 72 -0.636470 5 Li pz + 126 -1.004880 7 Li pz 66 0.994601 5 Li px + 124 -0.999427 7 Li px 68 0.957480 5 Li pz + 128 0.668994 7 Li px 120 0.663954 7 Li px + 70 -0.650934 5 Li px 130 0.653432 7 Li pz + 64 -0.642309 5 Li pz 72 -0.636851 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.838202D-01 - MO Center= 7.9D-02, -2.3D-01, 1.1D-02, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.838437D-01 + MO Center= 7.9D-02, -2.3D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.676798 5 Li s 127 2.646508 7 Li s - 98 -2.456949 6 Li s 102 -2.043257 6 Li s - 94 -1.621389 6 Li s 65 1.478685 5 Li s - 123 1.448268 7 Li s 32 1.344641 2 H s - 52 1.347806 4 H s 86 -1.219798 5 Li dyy + 69 2.676219 5 Li s 127 2.645966 7 Li s + 98 -2.459297 6 Li s 102 -2.048040 6 Li s + 94 -1.623530 6 Li s 65 1.478346 5 Li s + 123 1.448004 7 Li s 32 1.344145 2 H s + 52 1.347288 4 H s 86 -1.219576 5 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.858649D-01 - MO Center= -1.5D-02, -1.1D+00, -8.5D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.858816D-01 + MO Center= -1.6D-02, -1.1D+00, -8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.910567 1 Li s 14 2.851459 1 Li s - 6 2.502648 1 Li s 94 -1.964277 6 Li s - 102 -1.802162 6 Li s 24 -1.768543 1 Li dxx - 29 -1.762189 1 Li dzz 98 -1.726299 6 Li s - 27 -1.623200 1 Li dyy 112 1.380737 6 Li dxx + 10 2.912596 1 Li s 14 2.848727 1 Li s + 6 2.502461 1 Li s 94 -1.962536 6 Li s + 102 -1.795199 6 Li s 24 -1.768651 1 Li dxx + 29 -1.762298 1 Li dzz 98 -1.724172 6 Li s + 27 -1.623420 1 Li dyy 112 1.379500 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.028991D-01 + Vector 90 Occ=0.000000D+00 E= 4.029155D-01 MO Center= -3.6D-02, -1.1D+00, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.062090 2 H s 52 -4.064201 4 H s - 131 -2.675413 7 Li s 73 2.648471 5 Li s - 97 -2.168305 6 Li pz 9 -2.117215 1 Li pz - 95 2.124208 6 Li px 7 2.073195 1 Li px - 53 1.256877 4 H s 33 -1.215807 2 H s + 32 4.061615 2 H s 52 -4.063760 4 H s + 131 -2.681936 7 Li s 73 2.654953 5 Li s + 97 -2.168627 6 Li pz 9 -2.117569 1 Li pz + 95 2.124480 6 Li px 7 2.073516 1 Li px + 53 1.257857 4 H s 33 -1.216821 2 H s - Vector 91 Occ=0.000000D+00 E= 4.248703D-01 + Vector 91 Occ=0.000000D+00 E= 4.248906D-01 MO Center= 7.4D-02, -9.3D-01, 7.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.909542 6 Li s 73 -1.461381 5 Li s - 131 -1.454296 7 Li s 69 1.306938 5 Li s - 127 1.311321 7 Li s 96 -1.158405 6 Li py - 14 1.021235 1 Li s 8 -0.862284 1 Li py - 92 0.782651 6 Li py 10 -0.729991 1 Li s + 102 1.915657 6 Li s 73 -1.466128 5 Li s + 131 -1.459122 7 Li s 69 1.306552 5 Li s + 127 1.310949 7 Li s 96 -1.158869 6 Li py + 14 1.024875 1 Li s 8 -0.862404 1 Li py + 92 0.782761 6 Li py 10 -0.729844 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.308011D-01 + Vector 92 Occ=0.000000D+00 E= 4.308102D-01 MO Center= -2.1D-01, -4.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.368393 1 Li s 102 -2.156148 6 Li s - 26 2.128243 1 Li dxz 114 -1.999382 6 Li dxz - 8 -1.954132 1 Li py 7 1.547801 1 Li px - 95 1.553095 6 Li px 9 1.522560 1 Li pz - 97 1.520379 6 Li pz 96 1.345383 6 Li py + 14 2.371969 1 Li s 102 -2.159757 6 Li s + 26 2.128129 1 Li dxz 114 -1.999447 6 Li dxz + 8 -1.954328 1 Li py 7 1.547949 1 Li px + 95 1.553289 6 Li px 9 1.522702 1 Li pz + 97 1.520564 6 Li pz 96 1.345612 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.459370D-01 + Vector 93 Occ=0.000000D+00 E= 4.459659D-01 MO Center= 7.1D-02, 7.1D-01, 6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.178760 4 H s 32 2.097036 2 H s - 65 1.899917 5 Li s 123 1.901987 7 Li s - 86 -1.797715 5 Li dyy 144 -1.768614 7 Li dyy - 67 1.617708 5 Li py 125 1.581861 7 Li py - 88 -1.314354 5 Li dzz 141 -1.313693 7 Li dxx + 52 2.177497 4 H s 32 2.095776 2 H s + 65 1.899936 5 Li s 123 1.901982 7 Li s + 86 -1.797705 5 Li dyy 144 -1.768591 7 Li dyy + 67 1.617614 5 Li py 125 1.581751 7 Li py + 88 -1.314354 5 Li dzz 141 -1.313685 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.611960D-01 + Vector 94 Occ=0.000000D+00 E= 4.611977D-01 MO Center= -4.5D-02, -1.0D+00, 7.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.889084 2 H s 53 4.790661 4 H s - 32 -3.898060 2 H s 52 -3.750742 4 H s - 127 -2.609551 7 Li s 69 -2.552510 5 Li s - 14 1.615369 1 Li s 102 1.364005 6 Li s - 31 1.337503 2 H s 73 -1.318621 5 Li s + 33 4.889696 2 H s 53 4.791310 4 H s + 32 -3.898648 2 H s 52 -3.751433 4 H s + 127 -2.610208 7 Li s 69 -2.553180 5 Li s + 14 1.615076 1 Li s 102 1.365493 6 Li s + 31 1.337546 2 H s 73 -1.319220 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.670463D-01 + Vector 95 Occ=0.000000D+00 E= 4.670483D-01 MO Center= 4.4D-01, -1.1D+00, 4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -2.008001 6 Li pz 95 1.988883 6 Li px - 52 1.820294 4 H s 32 -1.749694 2 H s - 53 -1.703159 4 H s 33 1.581065 2 H s - 116 -1.383593 6 Li dyz 113 1.366686 6 Li dxy - 124 1.304617 7 Li px 68 -1.269373 5 Li pz + 97 -2.008155 6 Li pz 95 1.989025 6 Li px + 52 1.819801 4 H s 32 -1.749265 2 H s + 53 -1.703005 4 H s 33 1.581076 2 H s + 116 -1.383569 6 Li dyz 113 1.366648 6 Li dxy + 124 1.304533 7 Li px 68 -1.269315 5 Li pz - Vector 96 Occ=0.000000D+00 E= 4.686736D-01 + Vector 96 Occ=0.000000D+00 E= 4.686746D-01 MO Center= -4.8D-01, -1.0D+00, -5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.685588 4 H s 32 2.621769 2 H s - 53 2.472430 4 H s 33 -2.331879 2 H s - 9 1.818344 1 Li pz 7 -1.767991 1 Li px - 125 1.541737 7 Li py 67 -1.514339 5 Li py - 126 1.458766 7 Li pz 28 1.428139 1 Li dyz + 52 -2.686242 4 H s 32 2.622452 2 H s + 53 2.473548 4 H s 33 -2.333008 2 H s + 9 1.817959 1 Li pz 7 -1.767623 1 Li px + 125 1.541925 7 Li py 67 -1.514523 5 Li py + 126 1.458633 7 Li pz 28 1.428000 1 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.956919D-01 + Vector 97 Occ=0.000000D+00 E= 4.956799D-01 MO Center= 7.8D-02, 2.1D+00, 9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.702261 6 Li s 14 5.214347 1 Li s - 42 4.186754 3 H s 149 -4.142059 8 H s - 43 -3.843225 3 H s 150 3.682344 8 H s - 41 -1.168029 3 H s 148 1.166125 8 H s - 103 0.880371 6 Li px 105 0.865906 6 Li pz + 102 -5.711471 6 Li s 14 5.222865 1 Li s + 42 4.186903 3 H s 149 -4.142240 8 H s + 43 -3.843722 3 H s 150 3.682828 8 H s + 41 -1.168007 3 H s 148 1.166123 8 H s + 103 0.881831 6 Li px 105 0.867343 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.231417D-01 + Vector 98 Occ=0.000000D+00 E= 5.231472D-01 MO Center= -2.8D-02, -3.1D-01, -3.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.666201 6 Li s 14 9.583562 1 Li s - 7 -3.699470 1 Li px 95 -3.703731 6 Li px - 9 -3.638127 1 Li pz 97 -3.636106 6 Li pz - 24 -3.131228 1 Li dxx 112 3.142058 6 Li dxx - 29 -3.095407 1 Li dzz 117 3.102182 6 Li dzz + 102 -9.669599 6 Li s 14 9.587585 1 Li s + 7 -3.700081 1 Li px 95 -3.704333 6 Li px + 9 -3.638716 1 Li pz 97 -3.636680 6 Li pz + 24 -3.131266 1 Li dxx 112 3.142080 6 Li dxx + 29 -3.095437 1 Li dzz 117 3.102197 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.529604D-01 + MO Center= -1.4D-02, 2.4D-01, -1.5D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.774688 5 Li s 131 -3.749443 7 Li s + 33 -1.970168 2 H s 53 1.951898 4 H s + 65 1.892893 5 Li s 123 -1.892365 7 Li s + 67 1.838630 5 Li py 125 -1.807841 7 Li py + 86 -1.585091 5 Li dyy 144 1.560458 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.532867D-01 + MO Center= -1.3D-03, -3.4D-01, -1.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.503552 6 Li s 6 3.439417 1 Li s + 102 1.956952 6 Li s 33 1.883289 2 H s + 53 1.868048 4 H s 14 1.797821 1 Li s + 112 -1.770874 6 Li dxx 117 -1.772022 6 Li dzz + 24 -1.733115 1 Li dxx 29 -1.736730 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.878040D-01 + MO Center= 2.0D-02, 7.3D-01, 2.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.265823 2 H s 52 -2.244038 4 H s + 123 -1.585233 7 Li s 65 1.570457 5 Li s + 88 -0.860718 5 Li dzz 141 0.859689 7 Li dxx + 131 -0.818638 7 Li s 73 0.813779 5 Li s + 146 0.805482 7 Li dzz 83 -0.793951 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.562262D-01 + MO Center= 1.9D-02, -9.5D-02, 1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.300890 4 H s 32 2.282899 2 H s + 123 1.807662 7 Li s 65 -1.798148 5 Li s + 73 -1.248446 5 Li s 131 1.235299 7 Li s + 88 1.068389 5 Li dzz 141 -1.060512 7 Li dxx + 146 -1.048686 7 Li dzz 83 1.035775 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.689035D-01 + MO Center= 1.3D-02, -7.6D-01, -7.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.128943 6 Li s 14 -2.850901 1 Li s + 6 1.945012 1 Li s 10 -1.412399 1 Li s + 97 1.374189 6 Li pz 95 1.350985 6 Li px + 94 -1.236591 6 Li s 98 1.171635 6 Li s + 43 1.095734 3 H s 150 -0.964079 8 H s + + Vector 104 Occ=0.000000D+00 E= 7.718457D-01 + MO Center= -7.2D-02, -1.0D+00, 7.0D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.950235 1 Li pz 29 -0.919138 1 Li dzz + 24 0.909577 1 Li dxx 7 0.888605 1 Li px + 95 -0.867411 6 Li px 112 0.864418 6 Li dxx + 117 -0.851087 6 Li dzz 97 0.831223 6 Li pz + 39 -0.659796 2 H pz 37 -0.646219 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.843948D-01 + MO Center= 2.4D-02, 6.6D-01, 2.4D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.212837 1 Li s 73 -2.620012 5 Li s + 131 -2.599652 7 Li s 94 2.415787 6 Li s + 126 -2.161193 7 Li pz 8 -2.145438 1 Li py + 66 -2.132475 5 Li px 68 2.070563 5 Li pz + 124 2.038269 7 Li px 96 -1.879780 6 Li py + + Vector 106 Occ=0.000000D+00 E= 7.970912D-01 + MO Center= 4.0D-02, 1.6D+00, 5.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.897333 1 Li s 42 -1.506739 3 H s + 149 -1.481779 8 H s 65 -1.458742 5 Li s + 123 -1.447064 7 Li s 73 -1.220375 5 Li s + 131 -1.198746 7 Li s 32 1.154086 2 H s + 52 1.100547 4 H s 88 1.007055 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.576535D-01 + MO Center= 7.0D-02, 2.0D+00, 8.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.864077 8 H pz 49 -0.850323 3 H pz + 154 -0.850337 8 H px 47 0.836258 3 H px + 97 0.440807 6 Li pz 95 -0.435283 6 Li px + 124 -0.417032 7 Li px 68 0.408466 5 Li pz + 9 -0.382174 1 Li pz 7 0.375798 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.716329D-01 + MO Center= -5.2D-02, -5.6D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.895776 7 Li s 65 1.540169 5 Li s + 102 1.158388 6 Li s 14 -0.732276 1 Li s + 125 -0.710365 7 Li py 94 -0.702996 6 Li s + 95 0.687920 6 Li px 97 0.674721 6 Li pz + 146 -0.658877 7 Li dzz 53 -0.641741 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.768183D-01 + MO Center= 6.2D-02, -4.2D-01, -9.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.263319 2 H s 52 -3.201405 4 H s + 65 2.841008 5 Li s 123 -2.640917 7 Li s + 67 -1.281572 5 Li py 125 1.203987 7 Li py + 33 -1.052979 2 H s 53 0.976205 4 H s + 87 -0.917593 5 Li dyz 84 0.897604 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.830862D-01 + MO Center= 8.9D-03, 1.3D+00, 1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.795213 6 Li s 14 -4.344017 1 Li s + 7 1.585509 1 Li px 95 1.574813 6 Li px + 9 1.561746 1 Li pz 97 1.545827 6 Li pz + 6 1.243632 1 Li s 48 1.105499 3 H py + 42 -1.087787 3 H s 155 -0.997958 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.155540D-01 + MO Center= 2.5D-02, -7.3D-02, -1.4D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.246799 4 H s 32 3.214302 2 H s + 65 -1.835294 5 Li s 123 -1.782691 7 Li s + 14 -1.074943 1 Li s 149 0.888362 8 H s + 69 0.860594 5 Li s 127 0.862233 7 Li s + 42 0.793109 3 H s 67 0.718979 5 Li py + + Vector 112 Occ=0.000000D+00 E= 1.105134D+00 + MO Center= -3.7D-02, 2.5D-01, -1.9D-03, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.908613 5 Li dxy 139 -0.905473 7 Li dyz + 136 -0.875635 7 Li dxy 81 0.850201 5 Li dyz + 84 -0.651674 5 Li dxy 145 0.645600 7 Li dyz + 142 0.612770 7 Li dxy 87 -0.596880 5 Li dyz + 9 -0.435914 1 Li pz 7 0.427468 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.117744D+00 + MO Center= -2.9D-02, 3.2D-01, -2.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.358181 1 Li s 98 -1.337486 6 Li s + 78 0.913227 5 Li dxy 139 0.909987 7 Li dyz + 81 0.863630 5 Li dyz 136 0.852244 7 Li dxy + 41 -0.810953 3 H s 148 0.805108 8 H s + 84 -0.615895 5 Li dxy 145 -0.608341 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.118901D+00 + MO Center= 3.2D-02, 4.0D-01, 5.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.197707 5 Li s 123 -1.177368 7 Li s + 33 -0.980524 2 H s 53 0.963289 4 H s + 136 -0.700687 7 Li dxy 81 0.685187 5 Li dyz + 142 0.672671 7 Li dxy 87 -0.665833 5 Li dyz + 78 -0.658476 5 Li dxy 139 0.634314 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.120973D+00 + MO Center= -9.9D-02, 3.8D-01, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.745858 7 Li dzz 77 0.738333 5 Li dxx + 141 -0.565526 7 Li dxx 88 0.559870 5 Li dzz + 135 0.533543 7 Li dxx 82 -0.528094 5 Li dzz + 9 -0.426188 1 Li pz 28 -0.416099 1 Li dyz + 7 0.410647 1 Li px 146 0.399604 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.128670D+00 + MO Center= 3.0D-02, -1.5D-01, -1.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.248767 1 Li s 98 -2.198555 6 Li s + 94 -1.553386 6 Li s 6 1.532238 1 Li s + 41 1.128273 3 H s 148 -1.108458 8 H s + 14 1.015771 1 Li s 102 -0.800683 6 Li s + 11 0.601738 1 Li px 107 -0.602609 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.148288D+00 + MO Center= -2.0D-01, 2.8D-02, 7.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.980012 5 Li s 102 -1.728026 6 Li s + 14 -1.712092 1 Li s 33 -1.622657 2 H s + 10 1.475037 1 Li s 131 1.375773 7 Li s + 53 -1.259377 4 H s 98 1.202564 6 Li s + 6 0.817211 1 Li s 137 0.757226 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.148908D+00 + MO Center= 1.3D-01, -3.0D-01, -1.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.015382 7 Li s 65 1.934403 5 Li s + 131 1.900173 7 Li s 127 -1.700845 7 Li s + 69 1.687664 5 Li s 73 -1.265557 5 Li s + 53 -1.244131 4 H s 79 1.049887 5 Li dxz + 137 -0.847699 7 Li dxz 22 -0.734671 1 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.160494D+00 + MO Center= 5.3D-02, -3.0D-01, 2.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.573327 5 Li s 127 2.553242 7 Li s + 10 -1.965264 1 Li s 98 -1.970395 6 Li s + 79 1.045008 5 Li dxz 6 -1.033430 1 Li s + 137 1.031816 7 Li dxz 65 0.931855 5 Li s + 123 0.916834 7 Li s 85 -0.821934 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.166404D+00 + MO Center= -5.6D-02, -9.5D-01, -6.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.432023 6 Li s 6 3.184746 1 Li s + 115 1.475158 6 Li dyy 27 -1.434499 1 Li dyy + 98 -1.329888 6 Li s 26 1.107626 1 Li dxz + 10 1.064537 1 Li s 114 -1.055876 6 Li dxz + 20 -0.864012 1 Li dxz 117 0.830531 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.174277D+00 + MO Center= 2.9D-02, -1.2D+00, 2.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.892134 6 Li dyz 22 -0.880192 1 Li dyz + 107 -0.882333 6 Li dxy 19 0.863322 1 Li dxy + 28 0.833612 1 Li dyz 116 -0.829377 6 Li dyz + 25 -0.821770 1 Li dxy 113 0.820220 6 Li dxy + 7 -0.565954 1 Li px 9 0.564422 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.184906D+00 + MO Center= -1.6D-01, -8.4D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.608601 2 H s 53 1.552696 4 H s + 123 -1.456899 7 Li s 65 -1.422466 5 Li s + 6 1.140007 1 Li s 69 -1.090738 5 Li s + 127 -1.087056 7 Li s 94 0.868798 6 Li s + 102 0.865063 6 Li s 21 -0.836381 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.196668D+00 + MO Center= -8.3D-02, -2.5D-01, -1.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.260720 4 H s 33 1.207394 2 H s + 79 -0.902616 5 Li dxz 85 0.890943 5 Li dxz + 137 0.894309 7 Li dxz 143 -0.885481 7 Li dxz + 65 0.752033 5 Li s 123 -0.701240 7 Li s + 19 0.481204 1 Li dxy 22 -0.473388 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.198085D+00 + MO Center= 9.2D-03, -1.1D+00, -3.9D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.493912 1 Li s 94 -2.366209 6 Li s + 14 -1.369295 1 Li s 102 1.316009 6 Li s + 10 1.297639 1 Li s 98 -1.303000 6 Li s + 108 1.114276 6 Li dxz 20 -1.071625 1 Li dxz + 114 -1.060988 6 Li dxz 26 1.048227 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.228462D+00 + MO Center= 1.7D-01, -6.1D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.144057 1 Li s 102 -2.855147 6 Li s + 94 1.704396 6 Li s 6 -1.078410 1 Li s + 113 -0.848910 6 Li dxy 107 0.835443 6 Li dxy + 116 -0.831473 6 Li dyz 110 0.813781 6 Li dyz + 7 -0.804299 1 Li px 9 -0.791402 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.236810D+00 + MO Center= -1.1D-01, -3.4D-01, -9.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.841511 7 Li s 65 1.806352 5 Li s + 6 1.697273 1 Li s 94 1.496454 6 Li s + 32 0.979154 2 H s 52 0.966151 4 H s + 102 0.925647 6 Li s 115 -0.926375 6 Li dyy + 27 -0.921015 1 Li dyy 112 -0.818130 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.258330D+00 + MO Center= 4.1D-02, -8.6D-01, 3.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.588355 6 Li dyz 107 0.571626 6 Li dxy + 23 0.482449 1 Li dzz 18 -0.470947 1 Li dxx + 106 -0.469867 6 Li dxx 111 0.468476 6 Li dzz + 19 -0.455360 1 Li dxy 22 0.455539 1 Li dyz + 65 -0.433446 5 Li s 81 -0.410469 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.276475D+00 + MO Center= -3.0D-02, -7.1D-01, -4.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.415441 7 Li s 65 3.385625 5 Li s + 94 2.060684 6 Li s 6 1.926582 1 Li s + 127 1.133409 7 Li s 10 -1.126014 1 Li s + 69 1.130257 5 Li s 98 -1.057187 6 Li s + 20 1.017793 1 Li dxz 144 -0.995853 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.291461D+00 + MO Center= -1.0D-01, -4.8D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.068650 5 Li s 123 -4.034355 7 Li s + 88 -1.598186 5 Li dzz 141 1.596275 7 Li dxx + 83 -1.574880 5 Li dxx 146 1.573011 7 Li dzz + 86 -1.518409 5 Li dyy 144 1.508577 7 Li dyy + 80 -1.011535 5 Li dyy 138 1.001863 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.321615D+00 + MO Center= 2.4D-02, -6.0D-01, 1.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.808486 5 Li s 131 -0.774259 7 Li s + 80 -0.558638 5 Li dyy 138 0.560379 7 Li dyy + 111 0.512540 6 Li dzz 106 -0.508293 6 Li dxx + 18 0.467203 1 Li dxx 23 -0.465314 1 Li dzz + 58 0.416565 4 H py 38 -0.413736 2 H py + + Vector 131 Occ=0.000000D+00 E= 1.323868D+00 + MO Center= 9.1D-02, 1.9D+00, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.314464 3 H s 148 -5.295579 8 H s + 154 2.601172 8 H px 47 2.575532 3 H px + 156 2.563258 8 H pz 49 2.535898 3 H pz + 102 -2.382301 6 Li s 14 1.809787 1 Li s + 42 1.725842 3 H s 149 -1.587599 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.346161D+00 + MO Center= -4.7D-02, -2.6D-01, -5.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.088033 1 Li s 73 -1.648535 5 Li s + 131 -1.642621 7 Li s 6 -1.347474 1 Li s + 8 -1.283064 1 Li py 102 1.212802 6 Li s + 126 -1.195043 7 Li pz 66 -1.183066 5 Li px + 68 1.188843 5 Li pz 96 -1.184522 6 Li py + + Vector 133 Occ=0.000000D+00 E= 1.470896D+00 + MO Center= -6.6D-02, -1.0D-01, -4.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.857235 7 Li s 65 12.747261 5 Li s + 6 10.264822 1 Li s 94 9.372377 6 Li s + 144 -4.332828 7 Li dyy 86 -4.299259 5 Li dyy + 141 -4.315399 7 Li dxx 146 -4.318821 7 Li dzz + 83 -4.276042 5 Li dxx 88 -4.284287 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.489811D+00 + MO Center= -1.1D-02, 7.6D-01, -1.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.555762 5 Li s 123 -16.512042 7 Li s + 86 -5.680967 5 Li dyy 144 5.658213 7 Li dyy + 83 -5.537892 5 Li dxx 88 -5.534992 5 Li dzz + 141 5.516390 7 Li dxx 146 5.534556 7 Li dzz + 61 -2.841507 5 Li s 119 2.833981 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.556339D+00 + MO Center= 2.4D-01, -7.4D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.447856 6 Li s 6 11.968459 1 Li s + 65 -10.281644 5 Li s 123 -10.209300 7 Li s + 115 -5.918207 6 Li dyy 112 -5.814328 6 Li dxx + 117 -5.808722 6 Li dzz 27 -4.392868 1 Li dyy + 24 -4.190593 1 Li dxx 29 -4.196607 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.568009D+00 + MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.177480 1 Li s 94 -14.864771 6 Li s + 24 -6.816040 1 Li dxx 29 -6.797558 1 Li dzz + 27 -6.284040 1 Li dyy 112 5.585837 6 Li dxx + 117 5.565708 6 Li dzz 115 5.049221 6 Li dyy + 14 3.904907 1 Li s 102 -3.589720 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.299367D+00 + MO Center= 5.6D-02, 1.8D+00, 6.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.629529 1 Li s 69 -1.599163 5 Li s + 127 -1.597443 7 Li s 73 -1.570909 5 Li s + 131 -1.565609 7 Li s 41 1.537519 3 H s + 148 1.530841 8 H s 102 1.418077 6 Li s + 42 -1.351766 3 H s 43 1.311999 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.318862D+00 + MO Center= 7.9D-02, 2.1D+00, 9.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.543786 8 H s 41 3.508877 3 H s + 42 -2.121129 3 H s 149 2.114674 8 H s + 102 2.101130 6 Li s 14 -1.859912 1 Li s + 43 1.745845 3 H s 150 -1.710141 8 H s + 147 1.132159 8 H s 40 -1.106550 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.369282D+00 + MO Center= 8.0D-01, -9.8D-01, -8.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.569165 4 H s 51 -2.577541 4 H s + 53 -2.177634 4 H s 32 -1.565255 2 H s + 50 1.518378 4 H s 131 1.052700 7 Li s + 31 1.019616 2 H s 73 -0.669605 5 Li s + 30 -0.601726 2 H s 67 0.570837 5 Li py + + Vector 140 Occ=0.000000D+00 E= 2.369424D+00 + MO Center= -8.3D-01, -7.6D-01, 8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.385866 2 H s 31 -2.532765 2 H s + 33 -2.395263 2 H s 30 1.490590 2 H s + 53 -1.150906 4 H s 52 1.044210 4 H s + 51 -0.896735 4 H s 73 0.820179 5 Li s + 98 0.654108 6 Li s 94 0.646119 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.154449D+00 + MO Center= 7.0D-02, 2.1D+00, 8.2D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.744262 5 Li s 123 0.745109 7 Li s + 148 0.702361 8 H s 41 0.693426 3 H s + 44 0.530993 3 H px 151 -0.528428 8 H px + 46 0.523090 3 H pz 153 -0.520263 8 H pz + 42 -0.487180 3 H s 149 -0.488876 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.702941D+00 + MO Center= 5.7D-02, 1.8D+00, 7.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.614643 2 H s 52 -0.605104 4 H s + 46 0.592304 3 H pz 153 0.590298 8 H pz + 44 -0.583444 3 H px 151 -0.582225 8 H px + 49 -0.372411 3 H pz 156 -0.368353 8 H pz + 47 0.366444 3 H px 154 0.363578 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.731304D+00 + MO Center= 7.8D-02, 1.4D+00, 9.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.120913 5 Li s 123 1.122340 7 Li s + 14 -0.876296 1 Li s 152 0.832314 8 H py + 73 0.816194 5 Li s 131 0.803538 7 Li s + 45 0.735092 3 H py 102 -0.732877 6 Li s + 88 -0.673232 5 Li dzz 146 -0.668130 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.775867D+00 + MO Center= -1.0D-02, 1.8D-01, -1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.167810 1 Li s 94 -1.168983 6 Li s + 14 -0.925097 1 Li s 102 0.707503 6 Li s + 98 0.692222 6 Li s 45 0.640742 3 H py + 10 -0.588014 1 Li s 54 -0.500225 4 H px + 48 -0.488822 3 H py 34 -0.485412 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.783572D+00 + MO Center= -6.4D-02, 8.9D-01, -6.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.875885 4 H s 32 0.870732 2 H s + 46 -0.620841 3 H pz 44 0.611533 3 H px + 49 0.472021 3 H pz 47 -0.465276 3 H px + 65 0.453537 5 Li s 123 -0.438697 7 Li s + 36 0.380614 2 H pz 54 -0.377487 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.786570D+00 + MO Center= 1.3D-01, 4.2D-01, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.004884 4 H s 32 0.996922 2 H s + 153 -0.569267 8 H pz 151 0.560899 8 H px + 56 0.458714 4 H pz 34 -0.451160 2 H px + 156 0.430552 8 H pz 154 -0.424089 8 H px + 65 0.411680 5 Li s 35 -0.401471 2 H py + + Vector 147 Occ=0.000000D+00 E= 3.833865D+00 + MO Center= 6.6D-02, 8.5D-01, -2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.348364 6 Li s 14 2.315991 1 Li s + 7 -0.816136 1 Li px 9 -0.776206 1 Li pz + 97 -0.763896 6 Li pz 95 -0.753164 6 Li px + 45 0.738504 3 H py 152 -0.686549 8 H py + 117 0.658694 6 Li dzz 112 0.650696 6 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.840717D+00 + MO Center= -6.2D-02, -9.5D-01, 3.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.680681 2 H pz 54 -0.657190 4 H px + 34 0.612666 2 H px 56 -0.574196 4 H pz + 39 -0.527081 2 H pz 57 0.508850 4 H px + 37 -0.473921 2 H px 59 0.444180 4 H pz + 9 -0.405330 1 Li pz 95 -0.356562 6 Li px + + Vector 149 Occ=0.000000D+00 E= 3.866789D+00 + MO Center= 2.1D-02, -4.3D-01, 1.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.421585 2 H s 52 1.420426 4 H s + 65 -1.040624 5 Li s 123 -1.041993 7 Li s + 6 -0.743111 1 Li s 35 -0.733965 2 H py + 55 -0.733385 4 H py 38 0.616788 2 H py + 58 0.617033 4 H py 94 -0.530819 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.888568D+00 + MO Center= -2.4D-03, -1.1D+00, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.742213 4 H py 35 0.734381 2 H py + 58 0.656388 4 H py 38 -0.648796 2 H py + 67 0.516383 5 Li py 125 -0.506478 7 Li py + 73 0.478507 5 Li s 131 -0.476384 7 Li s + 56 0.435688 4 H pz 34 -0.421596 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.925636D+00 + MO Center= -2.9D-02, -1.1D+00, -4.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.580349 2 H px 36 -0.578436 2 H pz + 56 0.580997 4 H pz 54 -0.557718 4 H px + 6 0.529434 1 Li s 94 0.531328 6 Li s + 37 -0.507923 2 H px 39 0.506883 2 H pz + 59 -0.508478 4 H pz 57 0.488832 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.316060D+00 + MO Center= -6.8D-02, 6.7D-01, 3.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.170297 7 Li s 65 3.076567 5 Li s + 118 1.176106 7 Li s 60 -1.141345 5 Li s + 119 -0.954438 7 Li s 61 0.926227 5 Li s + 141 0.785475 7 Li dxx 144 0.788760 7 Li dyy + 146 0.788078 7 Li dzz 83 -0.766767 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.324093D+00 + MO Center= -3.9D-03, -1.3D+00, -1.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.136506 1 Li s 94 -3.124604 6 Li s + 89 1.120462 6 Li s 1 -1.101276 1 Li s + 90 -0.895578 6 Li s 2 0.876700 1 Li s + 115 0.804724 6 Li dyy 112 0.773128 6 Li dxx + 117 0.774224 6 Li dzz 27 -0.746554 1 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.328199D+00 + MO Center= 1.1D-02, 5.6D-01, -8.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.028050 5 Li s 123 2.936416 7 Li s + 60 -1.143015 5 Li s 118 -1.108224 7 Li s + 61 0.940921 5 Li s 119 0.912273 7 Li s + 94 -0.809111 6 Li s 6 0.731125 1 Li s + 86 -0.728678 5 Li dyy 144 -0.707202 7 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.382719D+00 + MO Center= -2.6D-02, -1.4D+00, -3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.004855 1 Li s 94 3.011364 6 Li s + 1 -1.134204 1 Li s 89 -1.132942 6 Li s + 2 0.931479 1 Li s 90 0.927266 6 Li s + 112 -0.769613 6 Li dxx 117 -0.769822 6 Li dzz + 24 -0.756873 1 Li dxx 29 -0.756821 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.942546D+00 + MO Center= 7.0D-02, 2.1D+00, 8.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.442253 3 H s 148 -1.448771 8 H s + 47 0.939479 3 H px 154 0.941737 8 H px + 49 0.925098 3 H pz 156 0.927645 8 H pz + 42 0.896607 3 H s 149 -0.896986 8 H s + 102 -0.883991 6 Li s 14 0.860083 1 Li s alpha - beta orbital overlaps @@ -46222,47 +72443,47 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 16 15 19 17 18 20 - overlap 0.788 0.754 0.970 0.871 0.977 0.960 0.754 0.777 0.900 0.859 + overlap 0.788 0.754 0.970 0.871 0.977 0.960 0.749 0.777 0.901 0.860 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 23 27 24 24 21 25 26 29 30 - overlap 0.816 0.873 0.962 0.632 0.480 0.938 0.780 0.691 0.814 0.646 + overlap 0.815 0.871 0.962 0.645 0.448 0.939 0.790 0.709 0.810 0.758 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 37 37 34 38 39 40 - overlap 0.698 0.968 0.920 0.880 0.707 0.634 0.742 0.862 0.808 0.604 + beta 32 31 33 35 36 37 37 38 39 41 + overlap 0.824 0.970 0.930 0.886 0.923 0.656 0.691 0.875 0.781 0.576 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 47 48 46 49 50 - overlap 0.733 0.882 0.935 0.890 0.919 0.705 0.908 0.712 0.947 0.968 + overlap 0.723 0.883 0.939 0.896 0.922 0.842 0.911 0.852 0.946 0.967 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.743 0.749 0.980 0.955 0.623 0.931 0.936 0.935 0.881 0.874 + overlap 0.737 0.749 0.980 0.955 0.619 0.931 0.932 0.931 0.881 0.874 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 67 66 68 69 70 - overlap 0.976 0.848 0.950 0.958 0.851 0.942 0.937 0.924 0.887 0.978 + overlap 0.976 0.848 0.950 0.958 0.852 0.942 0.937 0.925 0.887 0.978 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 72 71 74 75 76 78 77 79 80 - overlap 0.688 0.586 0.757 0.957 0.957 0.967 0.982 0.968 0.971 0.994 + overlap 0.692 0.581 0.757 0.957 0.957 0.968 0.982 0.968 0.971 0.994 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 90 - overlap 0.940 0.952 0.995 0.871 0.680 0.940 0.661 0.992 0.833 0.989 + overlap 0.940 0.952 0.995 0.871 0.685 0.947 0.661 0.992 0.832 0.989 alpha 91 92 93 94 95 96 97 98 99 100 - beta 97 91 93 93 94 96 95 98 99 100 - overlap 0.757 0.950 0.641 0.698 0.975 0.779 0.778 0.988 0.997 0.994 + beta 97 91 92 93 94 96 95 98 99 100 + overlap 0.757 0.951 0.642 0.700 0.975 0.779 0.778 0.988 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 @@ -46272,22 +72493,22 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 - overlap 0.992 0.838 0.785 0.858 0.802 0.761 0.727 0.877 0.795 0.832 + overlap 0.992 0.838 0.785 0.858 0.803 0.761 0.727 0.876 0.796 0.832 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 131 - overlap 0.989 0.900 0.985 0.866 0.967 0.975 0.988 0.983 0.969 0.989 + overlap 0.989 0.899 0.985 0.865 0.967 0.975 0.988 0.983 0.969 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 136 135 138 137 140 139 - overlap 0.971 0.988 0.992 0.998 0.997 0.994 0.984 0.999 0.873 0.874 + overlap 0.971 0.988 0.992 0.998 0.997 0.994 0.984 0.999 0.882 0.882 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 146 144 145 149 148 147 150 - overlap 0.992 0.964 0.940 0.710 0.964 0.697 0.931 0.946 0.949 0.999 + overlap 0.992 0.964 0.940 0.717 0.964 0.704 0.931 0.946 0.949 0.999 alpha 151 152 153 154 155 156 @@ -46302,13 +72523,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.02884291 y = -0.46308760 z = -0.02980675 + x = -0.02883077 y = -0.46301293 z = -0.02979524 moments of inertia (a.u.) ------------------ - 372.396628587040 -0.573873554124 88.029723613659 - -0.573873554124 433.149667622553 -0.094119257516 - 88.029723613659 -0.094119257516 369.454153168804 + 372.379741410427 -0.574057768170 88.023487824127 + -0.574057768170 433.125354427736 -0.094215606166 + 88.023487824127 -0.094215606166 369.436584764612 Multipole analysis of the density --------------------------------- @@ -46317,18 +72538,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.030508 0.220249 0.087338 -0.277079 - 1 0 1 0 0.131304 1.676984 2.510066 -4.055746 - 1 0 0 1 0.038998 0.222666 0.098418 -0.282086 + 1 1 0 0 0.030487 0.220128 0.087308 -0.276949 + 1 0 1 0 0.131287 1.676382 2.509853 -4.054948 + 1 0 0 1 0.038973 0.222549 0.098386 -0.281963 - 2 2 0 0 -4.583077 -58.456982 -43.622918 97.496823 - 2 1 1 0 0.292884 -0.179399 -0.622183 1.094466 - 2 1 0 1 -9.126170 13.599623 19.667090 -42.392883 - 2 0 2 0 -6.486180 -52.781510 -45.790202 92.085532 - 2 0 1 1 0.235888 -0.154904 -0.598466 0.989257 - 2 0 0 2 -4.297783 -58.942381 -44.264251 98.908850 + 2 2 0 0 -4.583258 -58.453730 -43.621105 97.491577 + 2 1 1 0 0.292768 -0.179436 -0.622076 1.094279 + 2 1 0 1 -9.124888 13.599196 19.666133 -42.390217 + 2 0 2 0 -6.486549 -52.779187 -45.787828 92.080467 + 2 0 1 1 0.235798 -0.154887 -0.598310 0.988995 + 2 0 0 2 -4.297998 -58.939361 -44.262499 98.903862 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -46344,26 +72625,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.191966 -2.565278 -2.170870 -0.000827 -0.000485 -0.000798 - 2 h -2.144720 -2.022303 2.104975 -0.001984 0.002003 0.001751 - 3 h -0.453253 4.080658 -0.422472 0.000543 -0.000433 0.000545 - 4 h 2.087386 -2.005530 -2.191618 0.001766 0.002061 -0.002063 - 5 li 3.133974 1.296398 -3.243757 -0.000751 -0.001243 0.001163 - 6 li 2.097234 -2.696814 2.049831 0.000852 -0.000305 0.000849 - 7 li -3.201164 1.266787 3.196391 0.001111 -0.001154 -0.000742 - 8 h 0.719272 3.988150 0.732246 -0.000710 -0.000444 -0.000705 + 1 li -2.191910 -2.565172 -2.170820 -0.000826 -0.000485 -0.000797 + 2 h -2.144733 -2.022297 2.104983 -0.001983 0.002003 0.001752 + 3 h -0.453330 4.080444 -0.422550 0.000528 -0.000431 0.000531 + 4 h 2.087395 -2.005519 -2.191621 0.001766 0.002061 -0.002063 + 5 li 3.133898 1.296497 -3.243628 -0.000751 -0.001243 0.001163 + 6 li 2.097183 -2.696719 2.049784 0.000851 -0.000304 0.000848 + 7 li -3.201027 1.266885 3.196319 0.001110 -0.001155 -0.000742 + 8 h 0.719289 3.987949 0.732258 -0.000695 -0.000445 -0.000691 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.64 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.65 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -29.69002820 -4.1D-04 0.00206 0.00120 0.06031 0.13835 757.9 +@ 10 -29.69002808 -4.1D-04 0.00206 0.00119 0.06019 0.13768 51.9 @@ -46398,9 +72679,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -46424,7 +72705,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -46436,1966 +72717,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 735.3 - Time prior to 1st pass: 735.3 + Time after variat. SCF: 52.0 + Time prior to 1st pass: 52.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6901105842 -4.79D+01 1.26D-04 2.02D-06 739.7 - 2.68D-05 1.73D-06 - d= 0,ls=0.0,diis 2 -29.6901116806 -1.10D-06 8.54D-05 9.15D-07 744.5 - 8.50D-06 5.54D-07 - d= 0,ls=0.0,diis 3 -29.6901118195 -1.39D-07 7.76D-05 4.50D-07 748.8 - 4.44D-06 2.39D-07 - d= 0,ls=0.0,diis 4 -29.6901123563 -5.37D-07 3.07D-05 1.96D-07 753.0 + d= 0,ls=0.0,diis 1 -29.6901103701 -4.79D+01 1.25D-04 2.01D-06 52.3 + 2.67D-05 1.72D-06 + d= 0,ls=0.0,diis 2 -29.6901114618 -1.09D-06 8.51D-05 9.11D-07 52.5 + 8.50D-06 5.53D-07 + d= 0,ls=0.0,diis 3 -29.6901116035 -1.42D-07 7.73D-05 4.46D-07 52.8 + 4.43D-06 2.37D-07 + d= 0,ls=0.0,diis 4 -29.6901121322 -5.29D-07 3.07D-05 1.96D-07 53.0 2.13D-06 1.16D-07 - d= 0,ls=0.0,diis 5 -29.6901127560 -4.00D-07 8.08D-06 1.23D-09 757.1 - 6.74D-07 9.75D-10 + d= 0,ls=0.0,diis 5 -29.6901125320 -4.00D-07 8.07D-06 1.20D-09 53.3 + 6.74D-07 9.72D-10 - Total DFT energy = -29.690112756009 - One electron energy = -75.110883592789 - Coulomb energy = 32.995553366885 - Exchange-Corr. energy = -5.823013800986 - Nuclear repulsion energy = 18.248231270881 + Total DFT energy = -29.690112531956 + One electron energy = -75.111641989312 + Coulomb energy = 32.995935035548 + Exchange-Corr. energy = -5.823012067961 + Nuclear repulsion energy = 18.248606489769 - Numeric. integr. density = 14.999996852664 + Numeric. integr. density = 14.999996894499 - Total iterative time = 21.9s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.787719D+00 + Vector 1 Occ=1.000000D+00 E=-1.787718D+00 MO Center= -1.7D+00, 6.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587301 7 Li s 119 0.435139 7 Li s + 118 0.587301 7 Li s 119 0.435138 7 Li s + 123 0.094867 7 Li s 144 -0.039892 7 Li dyy + 141 -0.038705 7 Li dxx 146 -0.038588 7 Li dzz + 73 0.031070 5 Li s 127 0.026063 7 Li s + 131 -0.025392 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787562D+00 + Vector 2 Occ=1.000000D+00 E=-1.787560D+00 MO Center= 1.7D+00, 6.8D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587300 5 Li s 61 0.435125 5 Li s + 60 0.587300 5 Li s 61 0.435124 5 Li s + 65 0.094893 5 Li s 86 -0.039967 5 Li dyy + 88 -0.038798 5 Li dzz 83 -0.038530 5 Li dxx + 131 0.031154 7 Li s 69 0.026093 5 Li s + 73 -0.025484 5 Li s Vector 3 Occ=1.000000D+00 E=-1.765242D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.5D-01 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.584665 6 Li s 90 0.428733 6 Li s + 89 0.584652 6 Li s 90 0.428723 6 Li s + 94 0.118277 6 Li s 1 0.063165 1 Li s + 112 -0.047703 6 Li dxx 117 -0.047636 6 Li dzz + 115 -0.047015 6 Li dyy 2 0.046768 1 Li s + 98 0.027309 6 Li s Vector 4 Occ=1.000000D+00 E=-1.764782D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.584713 1 Li s 2 0.428622 1 Li s + 1 0.584700 1 Li s 2 0.428613 1 Li s + 6 0.117298 1 Li s 89 -0.063344 6 Li s + 24 -0.048239 1 Li dxx 29 -0.048176 1 Li dzz + 27 -0.046878 1 Li dyy 90 -0.046035 6 Li s + 10 0.028783 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.152987D-01 + Vector 5 Occ=1.000000D+00 E=-4.153017D-01 MO Center= 6.9D-02, 2.1D+00, 8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.238054 3 H s 148 0.237192 8 H s - 149 0.184324 8 H s 42 0.182117 3 H s - 40 0.173385 3 H s 147 0.173336 8 H s + 41 0.238057 3 H s 148 0.237195 8 H s + 149 0.184314 8 H s 42 0.182108 3 H s + 40 0.173379 3 H s 147 0.173330 8 H s + 14 -0.059274 1 Li s 73 0.054208 5 Li s + 131 0.053952 7 Li s 102 -0.048109 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900518D-01 + Vector 6 Occ=1.000000D+00 E=-2.900512D-01 MO Center= -1.8D-02, -9.1D-01, -2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.223249 1 Li s 32 0.217233 2 H s - 52 0.216463 4 H s 94 0.216037 6 Li s - 31 0.167789 2 H s 51 0.167263 4 H s + 6 0.223242 1 Li s 32 0.217228 2 H s + 52 0.216460 4 H s 94 0.216035 6 Li s + 31 0.167791 2 H s 51 0.167265 4 H s + 65 0.132140 5 Li s 123 0.132082 7 Li s + 30 0.111324 2 H s 50 0.111026 4 H s - Vector 7 Occ=1.000000D+00 E=-2.591842D-01 + Vector 7 Occ=1.000000D+00 E=-2.591827D-01 MO Center= -1.3D-02, -9.5D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252891 2 H s 52 -0.253244 4 H s - 31 0.189799 2 H s 51 -0.190197 4 H s - 65 -0.164500 5 Li s 123 0.163974 7 Li s + 32 0.252896 2 H s 52 -0.253248 4 H s + 31 0.189800 2 H s 51 -0.190197 4 H s + 65 -0.164499 5 Li s 123 0.163974 7 Li s + 30 0.123185 2 H s 50 -0.123482 4 H s + 97 0.069391 6 Li pz 9 0.068744 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.667443D-01 + Vector 8 Occ=1.000000D+00 E=-1.667461D-01 MO Center= -7.2D-02, 3.1D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.578027 1 Li s 102 -0.567752 6 Li s - 98 -0.498690 6 Li s 10 0.492984 1 Li s - 150 -0.348095 8 H s 43 0.331994 3 H s - 6 0.209464 1 Li s 94 -0.202953 6 Li s - 149 -0.200731 8 H s 42 0.194949 3 H s + 14 0.578196 1 Li s 102 -0.568072 6 Li s + 98 -0.498618 6 Li s 10 0.492937 1 Li s + 150 -0.348176 8 H s 43 0.332086 3 H s + 6 0.209441 1 Li s 94 -0.202937 6 Li s + 149 -0.200754 8 H s 42 0.194977 3 H s - Vector 9 Occ=0.000000D+00 E=-1.472926D-01 + Vector 9 Occ=0.000000D+00 E=-1.472903D-01 MO Center= 4.0D-02, 9.7D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.394061 1 Li s 98 0.312704 6 Li s - 127 0.212005 7 Li s 69 0.201292 5 Li s - 123 0.196847 7 Li s 65 0.189927 5 Li s - 14 0.184650 1 Li s 33 -0.154104 2 H s - 53 -0.154624 4 H s + 10 0.394206 1 Li s 98 0.312868 6 Li s + 127 0.211624 7 Li s 69 0.200914 5 Li s + 123 0.196870 7 Li s 65 0.189951 5 Li s + 14 0.183163 1 Li s 33 -0.154063 2 H s + 53 -0.154588 4 H s 12 0.148281 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.444392D-01 + Vector 10 Occ=0.000000D+00 E=-1.444377D-01 MO Center= 4.1D-02, 1.6D+00, -5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.359335 5 Li s 127 -0.351928 7 Li s - 131 -0.295608 7 Li s 73 0.292617 5 Li s - 65 0.222702 5 Li s 123 -0.218317 7 Li s - 71 0.179954 5 Li py 129 -0.175562 7 Li py + 69 0.359131 5 Li s 127 -0.351748 7 Li s + 131 -0.298643 7 Li s 73 0.295647 5 Li s + 65 0.222722 5 Li s 123 -0.218337 7 Li s + 71 0.180011 5 Li py 129 -0.175613 7 Li py + 52 -0.125336 4 H s 32 0.123247 2 H s - Vector 11 Occ=0.000000D+00 E=-1.244716D-01 + Vector 11 Occ=0.000000D+00 E=-1.244695D-01 MO Center= -3.5D-02, -4.2D-01, -4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.945615 6 Li s 73 -0.836466 5 Li s - 131 -0.832237 7 Li s 14 0.821001 1 Li s - 98 0.532781 6 Li s 33 -0.482660 2 H s - 53 -0.480929 4 H s 10 0.372512 1 Li s - 130 -0.213683 7 Li pz 70 -0.211776 5 Li px + 102 0.947468 6 Li s 73 -0.837961 5 Li s + 131 -0.833727 7 Li s 14 0.822332 1 Li s + 98 0.532527 6 Li s 33 -0.482710 2 H s + 53 -0.480982 4 H s 10 0.372365 1 Li s + 130 -0.213815 7 Li pz 70 -0.211914 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.171122D-01 + Vector 12 Occ=0.000000D+00 E=-1.171098D-01 MO Center= -1.1D-01, -2.2D+00, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.596256 1 Li s 102 0.345294 6 Li s - 131 -0.300880 7 Li s 73 -0.297424 5 Li s - 100 -0.274311 6 Li py 12 -0.267217 1 Li py - 69 -0.242528 5 Li s 127 -0.242211 7 Li s - 10 0.232380 1 Li s 150 0.210864 8 H s + 14 0.599263 1 Li s 102 0.348284 6 Li s + 131 -0.303910 7 Li s 73 -0.300480 5 Li s + 100 -0.274421 6 Li py 12 -0.267316 1 Li py + 69 -0.242520 5 Li s 127 -0.242194 7 Li s + 10 0.232090 1 Li s 150 0.210924 8 H s - Vector 13 Occ=0.000000D+00 E=-1.168746D-01 + Vector 13 Occ=0.000000D+00 E=-1.168718D-01 MO Center= -3.0D-02, 6.2D-02, -2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 -0.231399 7 Li pz 70 0.220062 5 Li px - 72 0.198598 5 Li pz 126 -0.195042 7 Li pz - 66 0.189708 5 Li px 128 -0.189786 7 Li px - 68 0.184887 5 Li pz 124 -0.180635 7 Li px + 130 -0.231505 7 Li pz 70 0.220113 5 Li px + 72 0.198717 5 Li pz 126 -0.195036 7 Li pz + 66 0.189675 5 Li px 128 -0.189854 7 Li px + 68 0.184891 5 Li pz 124 -0.180613 7 Li px + 97 -0.138878 6 Li pz 9 0.137388 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.103224D-01 + Vector 14 Occ=0.000000D+00 E=-1.103229D-01 MO Center= 8.5D-02, -6.7D-01, 8.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.988903 8 H s 43 0.975731 3 H s - 102 0.944840 6 Li s 14 -0.836325 1 Li s - 149 -0.349201 8 H s 42 0.343448 3 H s - 6 -0.273868 1 Li s 94 0.270844 6 Li s - 100 -0.236298 6 Li py 11 0.202490 1 Li px + 150 -0.988952 8 H s 43 0.975741 3 H s + 102 0.947273 6 Li s 14 -0.837274 1 Li s + 149 -0.349207 8 H s 42 0.343468 3 H s + 6 -0.273869 1 Li s 94 0.270862 6 Li s + 100 -0.236339 6 Li py 11 0.202525 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.149420D-02 + Vector 15 Occ=0.000000D+00 E=-9.148332D-02 MO Center= -1.1D-01, -6.7D-01, 2.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.393354 5 Li s 131 -1.308539 7 Li s - 69 -0.696435 5 Li s 127 0.684577 7 Li s - 72 -0.443319 5 Li pz 128 0.444736 7 Li px - 130 -0.429694 7 Li pz 70 0.417135 5 Li px - 129 0.371192 7 Li py 75 -0.362029 5 Li py + 73 1.415515 5 Li s 131 -1.331669 7 Li s + 69 -0.697586 5 Li s 127 0.685902 7 Li s + 72 -0.443697 5 Li pz 128 0.445052 7 Li px + 130 -0.430026 7 Li pz 70 0.417507 5 Li px + 129 0.371914 7 Li py 75 -0.362633 5 Li py - Vector 16 Occ=0.000000D+00 E=-9.044415D-02 - MO Center= 1.3D-01, 2.6D+00, 1.3D-02, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.041839D-02 + MO Center= 1.3D-01, 2.6D+00, 1.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.236587 7 Li s 14 2.215207 1 Li s - 73 -2.181745 5 Li s 102 1.820038 6 Li s - 53 -0.734453 4 H s 33 -0.726630 2 H s - 71 -0.573926 5 Li py 129 -0.563842 7 Li py - 16 0.452218 1 Li py 134 0.450352 7 Li pz + 131 -2.233306 7 Li s 14 2.209251 1 Li s + 73 -2.178386 5 Li s 102 1.819361 6 Li s + 53 -0.737217 4 H s 33 -0.729495 2 H s + 71 -0.576364 5 Li py 129 -0.566400 7 Li py + 16 0.449851 1 Li py 134 0.448798 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.838841D-02 + Vector 17 Occ=0.000000D+00 E=-7.837114D-02 MO Center= 4.3D-01, 1.0D+00, 4.3D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.440778 1 Li s 102 -6.089323 6 Li s - 98 1.942543 6 Li s 10 -1.643292 1 Li s - 15 0.876476 1 Li px 17 0.865636 1 Li pz - 103 0.796751 6 Li px 105 0.781567 6 Li pz - 104 -0.709703 6 Li py 16 0.642067 1 Li py + 14 6.526863 1 Li s 102 -6.180724 6 Li s + 98 1.943244 6 Li s 10 -1.643086 1 Li s + 15 0.885399 1 Li px 17 0.874488 1 Li pz + 103 0.806053 6 Li px 105 0.790515 6 Li pz + 104 -0.721844 6 Li py 16 0.652846 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.644961D-02 + Vector 18 Occ=0.000000D+00 E=-7.642504D-02 MO Center= -4.4D-01, 2.1D-01, -4.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.471716 5 Li s 131 3.486140 7 Li s - 14 -2.883788 1 Li s 102 -2.775799 6 Li s - 10 -1.254849 1 Li s 98 -0.898648 6 Li s - 53 0.847999 4 H s 33 0.838904 2 H s - 69 -0.727799 5 Li s 127 -0.716989 7 Li s + 73 3.479766 5 Li s 131 3.493968 7 Li s + 14 -2.878366 1 Li s 102 -2.796414 6 Li s + 10 -1.256774 1 Li s 98 -0.898476 6 Li s + 53 0.851734 4 H s 33 0.842581 2 H s + 69 -0.733170 5 Li s 127 -0.722312 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.215018D-02 - MO Center= 1.5D-01, -9.5D-01, 1.5D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.211219D-02 + MO Center= 1.5D-01, -9.6D-01, 1.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.985401 2 H s 53 -0.982204 4 H s - 127 -0.821452 7 Li s 73 0.816722 5 Li s - 69 0.810276 5 Li s 131 -0.805489 7 Li s - 130 0.754655 7 Li pz 70 -0.741119 5 Li px - 72 0.723531 5 Li pz 128 -0.719144 7 Li px + 33 0.989970 2 H s 53 -0.986737 4 H s + 127 -0.821890 7 Li s 69 0.810764 5 Li s + 73 0.782014 5 Li s 131 -0.769270 7 Li s + 130 0.756585 7 Li pz 70 -0.743097 5 Li px + 72 0.725342 5 Li pz 128 -0.720921 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.913169D-02 - MO Center= -1.5D-01, -3.3D+00, -1.4D-01, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.909693D-02 + MO Center= -1.6D-01, -3.3D+00, -1.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.343291 6 Li s 14 1.236666 1 Li s - 33 -1.164850 2 H s 53 -1.165185 4 H s - 10 -0.706679 1 Li s 69 0.670329 5 Li s - 127 0.662017 7 Li s 98 -0.511755 6 Li s - 73 -0.496650 5 Li s 131 -0.455489 7 Li s + 102 1.394911 6 Li s 14 1.303104 1 Li s + 33 -1.167755 2 H s 53 -1.168062 4 H s + 10 -0.710882 1 Li s 69 0.667736 5 Li s + 127 0.659483 7 Li s 73 -0.554976 5 Li s + 98 -0.516054 6 Li s 131 -0.512918 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.661024D-02 - MO Center= -8.7D-02, -1.5D+00, -8.5D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.658283D-02 + MO Center= -8.6D-02, -1.5D+00, -8.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.555898 1 Li s 102 -5.533164 6 Li s - 150 -2.456225 8 H s 43 2.418859 3 H s - 103 0.618178 6 Li px 105 0.607293 6 Li pz - 15 0.502338 1 Li px 17 0.494143 1 Li pz - 12 -0.434161 1 Li py 100 0.416382 6 Li py + 14 5.546861 1 Li s 102 -5.526664 6 Li s + 150 -2.460980 8 H s 43 2.424783 3 H s + 103 0.621807 6 Li px 105 0.611303 6 Li pz + 15 0.504408 1 Li px 17 0.495872 1 Li pz + 12 -0.434891 1 Li py 100 0.417781 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.608731D-02 + Vector 22 Occ=0.000000D+00 E=-6.599245D-02 MO Center= -3.4D-01, 3.2D+00, -3.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.477713 5 Li s 131 -3.435056 7 Li s - 127 1.567115 7 Li s 69 -1.554749 5 Li s - 33 -0.911364 2 H s 53 0.898719 4 H s - 74 -0.836395 5 Li px 134 0.833881 7 Li pz - 129 -0.820182 7 Li py 71 0.813577 5 Li py + 73 3.662245 5 Li s 131 -3.622900 7 Li s + 127 1.591046 7 Li s 69 -1.578955 5 Li s + 33 -0.932093 2 H s 53 0.919711 4 H s + 74 -0.864527 5 Li px 134 0.863176 7 Li pz + 129 -0.830581 7 Li py 71 0.824357 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.260115D-02 - MO Center= 2.3D-01, 8.8D-01, 3.0D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.250445D-02 + MO Center= 2.2D-01, 8.6D-01, 3.0D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.977189 7 Li px 76 0.957787 5 Li pz - 134 -0.855168 7 Li pz 74 0.799663 5 Li px - 73 0.486020 5 Li s 101 0.303719 6 Li pz - 11 0.298244 1 Li px 13 -0.292192 1 Li pz - 99 -0.292627 6 Li px 131 -0.291724 7 Li s + 132 -0.966631 7 Li px 76 0.943908 5 Li pz + 134 -0.843697 7 Li pz 74 0.779655 5 Li px + 73 0.502495 5 Li s 101 0.303702 6 Li pz + 11 0.298570 1 Li px 99 -0.291736 6 Li px + 13 -0.290234 1 Li pz 131 -0.289835 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.220682D-02 - MO Center= -1.1D+00, -5.7D-01, -1.1D+00, r^2= 4.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.216919D-02 + MO Center= -1.1D+00, -5.8D-01, -1.1D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.870392 1 Li s 73 -3.846166 5 Li s - 131 -3.858407 7 Li s 102 2.843683 6 Li s - 16 2.642356 1 Li py 74 1.394210 5 Li px - 104 -1.352700 6 Li py 134 1.357188 7 Li pz - 150 -0.907594 8 H s 15 -0.743713 1 Li px + 14 4.543973 1 Li s 73 -3.583628 5 Li s + 131 -3.597136 7 Li s 102 2.648470 6 Li s + 16 2.613576 1 Li py 104 -1.410423 6 Li py + 74 1.359174 5 Li px 134 1.315593 7 Li pz + 150 -0.919808 8 H s 15 -0.764969 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.186360D-02 - MO Center= 1.3D+00, -3.7D-01, 1.2D+00, r^2= 5.0D+01 + Vector 25 Occ=0.000000D+00 E=-6.180375D-02 + MO Center= 1.2D+00, -4.0D-01, 1.2D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.127498 6 Li s 73 -7.845691 5 Li s - 131 -7.874118 7 Li s 14 7.515306 1 Li s - 104 2.347691 6 Li py 76 -1.643323 5 Li pz - 132 -1.642951 7 Li px 75 1.218458 5 Li py - 133 1.206485 7 Li py 71 0.816697 5 Li py + 102 8.095250 6 Li s 73 -7.844738 5 Li s + 131 -7.873622 7 Li s 14 7.543962 1 Li s + 104 2.278834 6 Li py 76 -1.608300 5 Li pz + 132 -1.608221 7 Li px 75 1.213249 5 Li py + 133 1.201376 7 Li py 33 0.819634 2 H s - Vector 26 Occ=0.000000D+00 E=-5.973539D-02 - MO Center= -2.2D-01, -1.9D+00, -2.3D-01, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.968542D-02 + MO Center= -2.2D-01, -1.9D+00, -2.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.424054 1 Li pz 15 2.376168 1 Li px - 105 2.253571 6 Li pz 103 -2.226227 6 Li px - 76 1.239311 5 Li pz 132 -1.245221 7 Li px - 74 1.223433 5 Li px 134 -1.197813 7 Li pz - 13 -0.759890 1 Li pz 11 0.745759 1 Li px + 17 -2.413355 1 Li pz 15 2.365326 1 Li px + 105 2.238138 6 Li pz 103 -2.211006 6 Li px + 76 1.229390 5 Li pz 132 -1.234540 7 Li px + 74 1.222902 5 Li px 134 -1.198104 7 Li pz + 13 -0.765327 1 Li pz 11 0.750884 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.880751D-02 - MO Center= 2.9D-02, 1.0D+00, -1.1D-02, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.856673D-02 + MO Center= 2.2D-02, 1.0D+00, -1.8D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.739649 1 Li s 102 2.705474 6 Li s - 131 -2.703362 7 Li s 73 -2.674412 5 Li s - 10 2.372641 1 Li s 98 2.197314 6 Li s - 69 -1.576057 5 Li s 127 -1.566345 7 Li s - 76 -0.889670 5 Li pz 132 -0.879604 7 Li px + 14 2.670099 1 Li s 131 -2.612025 7 Li s + 73 -2.579798 5 Li s 102 2.590767 6 Li s + 10 2.422800 1 Li s 98 2.241257 6 Li s + 69 -1.633577 5 Li s 127 -1.623738 7 Li s + 76 -0.869689 5 Li pz 132 -0.860939 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.077644D-02 - MO Center= -5.1D-02, -2.0D+00, -5.6D-02, r^2= 5.6D+01 + Vector 28 Occ=0.000000D+00 E=-5.059749D-02 + MO Center= -5.3D-02, -2.0D+00, -5.8D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.999698 6 Li s 73 -11.909292 5 Li s - 131 -11.850779 7 Li s 14 11.553938 1 Li s - 16 3.322162 1 Li py 104 3.222895 6 Li py - 33 -1.896188 2 H s 53 -1.891482 4 H s - 103 -1.450248 6 Li px 134 1.448992 7 Li pz + 102 12.854162 6 Li s 73 -11.829204 5 Li s + 131 -11.771581 7 Li s 14 11.532894 1 Li s + 16 3.302118 1 Li py 104 3.196434 6 Li py + 33 -1.910986 2 H s 53 -1.906535 4 H s + 134 1.439298 7 Li pz 74 1.424584 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.792231D-02 - MO Center= -1.9D-01, -1.0D+00, -1.9D-01, r^2= 6.1D+01 + Vector 29 Occ=0.000000D+00 E=-4.780480D-02 + MO Center= -1.9D-01, -1.0D+00, -1.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.758598 1 Li s 102 -9.407739 6 Li s - 15 2.796825 1 Li px 17 2.718073 1 Li pz - 103 2.585772 6 Li px 105 2.509860 6 Li pz - 150 -2.017863 8 H s 43 1.867085 3 H s - 10 1.022797 1 Li s 98 -0.853817 6 Li s + 14 10.586550 1 Li s 102 -9.283310 6 Li s + 15 2.766209 1 Li px 17 2.688498 1 Li pz + 103 2.560315 6 Li px 105 2.484986 6 Li pz + 150 -2.013553 8 H s 43 1.863623 3 H s + 10 1.008820 1 Li s 98 -0.856897 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.676778D-02 - MO Center= 9.6D-02, -1.4D+00, 9.3D-02, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.663964D-02 + MO Center= 9.6D-02, -1.5D+00, 9.1D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.007351 5 Li s 131 -14.877899 7 Li s - 69 3.444938 5 Li s 127 -3.435262 7 Li s - 105 2.665469 6 Li pz 103 -2.590964 6 Li px - 17 2.411957 1 Li pz 75 -2.380261 5 Li py - 15 -2.358850 1 Li px 133 2.342855 7 Li py + 73 15.354148 5 Li s 131 -15.230684 7 Li s + 69 3.447878 5 Li s 127 -3.437718 7 Li s + 105 2.681444 6 Li pz 103 -2.609211 6 Li px + 17 2.436890 1 Li pz 75 -2.397840 5 Li py + 15 -2.384704 1 Li px 133 2.360903 7 Li py - Vector 31 Occ=0.000000D+00 E=-4.377460D-02 - MO Center= -5.3D-02, -1.3D+00, -1.6D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.340618D-02 + MO Center= -5.4D-02, -1.3D+00, -1.5D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.491783 5 Li s 131 -8.335034 7 Li s - 74 -2.108858 5 Li px 76 2.116808 5 Li pz - 134 2.119237 7 Li pz 132 -2.060907 7 Li px - 33 0.824377 2 H s 53 -0.817338 4 H s - 17 0.651447 1 Li pz 15 -0.646321 1 Li px + 73 7.622065 5 Li s 131 -7.466576 7 Li s + 74 -1.954151 5 Li px 76 1.962610 5 Li pz + 134 1.960511 7 Li pz 132 -1.910119 7 Li px + 33 0.821238 2 H s 53 -0.813292 4 H s + 15 -0.559866 1 Li px 17 0.560245 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.201529D-02 - MO Center= 7.9D-02, 1.3D+00, 3.8D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.163032D-02 + MO Center= 7.9D-02, 1.3D+00, 3.7D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.424877 6 Li s 131 -15.958039 7 Li s - 73 -15.861319 5 Li s 14 15.752599 1 Li s - 75 3.562990 5 Li py 133 3.544302 7 Li py - 104 2.480865 6 Li py 16 2.282450 1 Li py - 134 2.042759 7 Li pz 74 1.965436 5 Li px + 102 16.140512 6 Li s 131 -15.756410 7 Li s + 14 15.637749 1 Li s 73 -15.667332 5 Li s + 75 3.527058 5 Li py 133 3.507805 7 Li py + 104 2.442119 6 Li py 16 2.255332 1 Li py + 134 2.011167 7 Li pz 74 1.934963 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.343730D-02 - MO Center= 1.6D-01, 3.0D-01, 1.7D-01, r^2= 9.8D+01 + Vector 33 Occ=0.000000D+00 E=-3.305357D-02 + MO Center= 1.5D-01, 3.2D-01, 1.6D-01, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.041982 1 Li s 102 -41.693339 6 Li s - 15 5.235895 1 Li px 103 5.234929 6 Li px - 104 -5.245698 6 Li py 17 5.191633 1 Li pz - 105 5.107156 6 Li pz 16 4.904574 1 Li py - 74 3.083165 5 Li px 134 3.042090 7 Li pz + 14 41.427924 1 Li s 102 -41.052218 6 Li s + 15 5.163696 1 Li px 103 5.155444 6 Li px + 104 -5.158339 6 Li py 17 5.123223 1 Li pz + 105 5.033966 6 Li pz 16 4.827588 1 Li py + 74 3.045796 5 Li px 134 3.007333 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.969241D-02 - MO Center= -1.0D-01, -1.5D+00, -1.2D-01, r^2= 6.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.957747D-02 + MO Center= -1.1D-01, -1.5D+00, -1.2D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.471055 1 Li s 102 -22.223941 6 Li s - 15 5.140716 1 Li px 105 5.080561 6 Li pz - 17 5.034894 1 Li pz 103 5.059204 6 Li px - 16 -2.480329 1 Li py 104 2.210911 6 Li py - 98 1.384085 6 Li s 12 1.292639 1 Li py + 14 21.880062 1 Li s 102 -21.520452 6 Li s + 15 5.071311 1 Li px 105 4.982889 6 Li pz + 17 4.953449 1 Li pz 103 4.977812 6 Li px + 16 -2.535152 1 Li py 104 2.292693 6 Li py + 98 1.395899 6 Li s 12 1.287852 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.886919D-02 - MO Center= 8.0D-01, 3.7D-01, 7.8D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.858676D-02 + MO Center= 3.4D-01, -3.4D-02, 3.2D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.130480 5 Li s 131 -14.099339 7 Li s - 74 -5.205416 5 Li px 134 5.194159 7 Li pz - 17 4.409697 1 Li pz 15 -4.335300 1 Li px - 105 -2.161762 6 Li pz 103 2.131155 6 Li px - 75 -1.764028 5 Li py 133 1.727721 7 Li py + 17 -3.906702 1 Li pz 15 3.824469 1 Li px + 105 3.745319 6 Li pz 103 -3.716988 6 Li px + 74 3.593156 5 Li px 134 -3.518002 7 Li pz + 73 -3.326958 5 Li s 131 3.250133 7 Li s + 132 -1.912254 7 Li px 76 1.873456 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.860398D-02 - MO Center= -7.8D-01, 1.6D+00, -7.0D-01, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.770600D-02 + MO Center= -4.0D-01, 1.0D+00, -3.3D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.444536 7 Li s 73 24.319203 5 Li s - 76 6.014524 5 Li pz 132 -5.985034 7 Li px - 103 -4.400394 6 Li px 105 4.397794 6 Li pz - 75 -3.676289 5 Li py 133 3.653273 7 Li py - 134 3.199144 7 Li pz 74 -3.030619 5 Li px + 131 -22.877414 7 Li s 73 22.684745 5 Li s + 76 5.378622 5 Li pz 132 -5.345446 7 Li px + 134 4.406435 7 Li pz 74 -4.261410 5 Li px + 75 -2.681555 5 Li py 133 2.663513 7 Li py + 103 -2.305703 6 Li px 105 2.289806 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.722442D-02 - MO Center= -1.0D-01, 5.8D-02, -9.5D-02, r^2= 7.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.682840D-02 + MO Center= -2.6D-02, 1.1D+00, -9.8D-03, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.229489 5 Li s 131 -15.006928 7 Li s - 75 -4.424591 5 Li py 133 4.382355 7 Li py - 17 4.013177 1 Li pz 15 -3.982750 1 Li px - 105 2.908314 6 Li pz 69 -2.839533 5 Li s - 103 -2.839183 6 Li px 127 2.851459 7 Li s + 73 22.255748 5 Li s 131 -22.083103 7 Li s + 75 -5.357876 5 Li py 133 5.309465 7 Li py + 17 4.438168 1 Li pz 15 -4.399881 1 Li px + 105 3.637607 6 Li pz 103 -3.568018 6 Li px + 134 2.798105 7 Li pz 74 -2.752923 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.533651D-02 - MO Center= 3.8D-02, -5.0D-01, 1.3D-02, r^2= 6.9D+01 + Vector 38 Occ=0.000000D+00 E=-2.508677D-02 + MO Center= 5.2D-02, -6.0D-01, 2.8D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.464930 6 Li s 73 -23.192880 5 Li s - 131 -23.081706 7 Li s 14 21.513535 1 Li s - 104 4.716483 6 Li py 16 4.417634 1 Li py - 103 -3.499178 6 Li px 105 -3.423167 6 Li pz - 76 -3.286001 5 Li pz 134 3.225149 7 Li pz + 102 25.136391 6 Li s 73 -23.107765 5 Li s + 131 -22.957943 7 Li s 14 21.633939 1 Li s + 104 4.662509 6 Li py 16 4.424605 1 Li py + 103 -3.486301 6 Li px 105 -3.414531 6 Li pz + 76 -3.195204 5 Li pz 134 3.154971 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.298505D-02 - MO Center= -2.4D-01, 1.5D+00, -2.7D-01, r^2= 7.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.230129D-02 + MO Center= -2.8D-01, 1.7D+00, -3.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.233116 6 Li s 14 -8.316713 1 Li s - 69 4.680124 5 Li s 127 4.654631 7 Li s - 10 -4.068643 1 Li s 130 -2.097243 7 Li pz - 70 -2.066999 5 Li px 15 -1.783210 1 Li px - 17 -1.753381 1 Li pz 72 1.721524 5 Li pz + 102 15.104512 6 Li s 14 -9.181842 1 Li s + 69 4.452198 5 Li s 127 4.427011 7 Li s + 10 -4.384015 1 Li s 73 -2.969461 5 Li s + 131 -2.832374 7 Li s 130 -2.094339 7 Li pz + 70 -2.067049 5 Li px 15 -1.930339 1 Li px - Vector 40 Occ=0.000000D+00 E=-2.030737D-02 - MO Center= -1.4D-01, -2.6D+00, -1.5D-01, r^2= 5.0D+01 + Vector 40 Occ=0.000000D+00 E=-2.015546D-02 + MO Center= -1.4D-01, -2.6D+00, -1.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.166859 1 Li s 102 -35.631586 6 Li s - 98 -9.878109 6 Li s 15 5.961784 1 Li px - 17 5.885834 1 Li pz 103 5.014624 6 Li px - 105 4.925296 6 Li pz 16 3.641098 1 Li py - 99 3.302779 6 Li px 101 3.240411 6 Li pz + 14 40.215950 1 Li s 102 -35.590698 6 Li s + 98 -9.947010 6 Li s 15 6.086781 1 Li px + 17 6.010101 1 Li pz 103 5.037757 6 Li px + 105 4.947519 6 Li pz 16 3.768689 1 Li py + 99 3.315173 6 Li px 101 3.252764 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.968550D-02 - MO Center= 1.6D-01, -1.7D+00, 1.5D-01, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.954541D-02 + MO Center= 2.0D-01, -1.8D+00, 1.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.609815 1 Li s 102 -43.075997 6 Li s - 10 10.060989 1 Li s 103 6.576240 6 Li px - 105 6.443704 6 Li pz 15 6.142575 1 Li px - 17 6.058551 1 Li pz 98 -4.224004 6 Li s - 104 -3.946919 6 Li py 11 3.648670 1 Li px + 14 44.200587 1 Li s 102 -43.055081 6 Li s + 10 9.949905 1 Li s 103 6.588126 6 Li px + 105 6.453473 6 Li pz 15 6.067864 1 Li px + 17 5.982712 1 Li pz 98 -4.125308 6 Li s + 104 -3.993099 6 Li py 11 3.615525 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.716078D-03 + Vector 42 Occ=0.000000D+00 E=-1.649951D-03 MO Center= 9.9D-02, 1.0D+00, 1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.295632 5 Li s 131 7.319193 7 Li s - 14 -6.623188 1 Li s 102 -6.592159 6 Li s - 98 -3.413514 6 Li s 43 -2.776342 3 H s - 10 -2.617581 1 Li s 150 -2.445532 8 H s - 69 1.579119 5 Li s 33 1.569208 2 H s + 73 -7.290380 5 Li s 131 -7.315639 7 Li s + 14 6.654567 1 Li s 102 6.551345 6 Li s + 98 3.415321 6 Li s 43 2.773657 3 H s + 10 2.636492 1 Li s 150 2.443491 8 H s + 69 -1.586664 5 Li s 33 -1.572106 2 H s - Vector 43 Occ=0.000000D+00 E= 3.121223D-03 + Vector 43 Occ=0.000000D+00 E= 3.190370D-03 MO Center= 3.2D-01, -4.9D-01, 3.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.411645 5 Li s 131 -7.227134 7 Li s - 15 -1.757312 1 Li px 17 1.758994 1 Li pz - 33 -1.750866 2 H s 53 1.751075 4 H s - 70 -1.255982 5 Li px 130 1.253538 7 Li pz - 76 1.144321 5 Li pz 132 -1.114575 7 Li px + 73 7.242085 5 Li s 131 -7.061109 7 Li s + 15 -1.735708 1 Li px 17 1.737556 1 Li pz + 33 -1.725225 2 H s 53 1.725177 4 H s + 70 -1.245917 5 Li px 130 1.243594 7 Li pz + 76 1.124760 5 Li pz 132 -1.095744 7 Li px - Vector 44 Occ=0.000000D+00 E= 4.177912D-03 + Vector 44 Occ=0.000000D+00 E= 4.249353D-03 MO Center= -4.0D-01, -5.3D-01, -3.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.482849 5 Li s 131 -13.060433 7 Li s - 53 3.624445 4 H s 33 -3.601039 2 H s - 105 2.159102 6 Li pz 103 -2.090964 6 Li px - 75 -1.861159 5 Li py 74 -1.779208 5 Li px - 133 1.754484 7 Li py 134 1.753835 7 Li pz + 73 13.395859 5 Li s 131 -13.014298 7 Li s + 53 3.638274 4 H s 33 -3.618084 2 H s + 105 2.145395 6 Li pz 103 -2.081303 6 Li px + 75 -1.842858 5 Li py 74 -1.759942 5 Li px + 133 1.746080 7 Li py 134 1.740004 7 Li pz - Vector 45 Occ=0.000000D+00 E= 5.142053D-03 - MO Center= -5.0D-02, 6.0D-01, -6.7D-02, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 5.338079D-03 + MO Center= -5.0D-02, 6.4D-01, -6.6D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.356362 1 Li s 131 -10.523324 7 Li s - 73 -10.024923 5 Li s 102 9.154592 6 Li s - 133 2.457024 7 Li py 75 2.410652 5 Li py - 43 1.963324 3 H s 150 1.842360 8 H s - 71 -1.709904 5 Li py 129 -1.695095 7 Li py + 14 11.487070 1 Li s 131 -10.629468 7 Li s + 73 -10.197430 5 Li s 102 9.301719 6 Li s + 133 2.484352 7 Li py 75 2.447621 5 Li py + 43 1.963166 3 H s 150 1.844249 8 H s + 71 -1.709659 5 Li py 129 -1.697040 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.094177D-02 - MO Center= -2.0D-02, -1.2D+00, -2.1D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.101120D-02 + MO Center= -1.7D-02, -1.2D+00, -1.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.049089 1 Li s 98 -7.589033 6 Li s - 11 3.095561 1 Li px 13 3.060825 1 Li pz - 99 3.001708 6 Li px 101 2.951872 6 Li pz - 100 -1.670138 6 Li py 12 1.502789 1 Li py - 15 -0.978000 1 Li px 17 -0.925939 1 Li pz + 10 8.048617 1 Li s 98 -7.595195 6 Li s + 11 3.092479 1 Li px 13 3.057324 1 Li pz + 99 3.001928 6 Li px 101 2.951642 6 Li pz + 100 -1.674525 6 Li py 12 1.502913 1 Li py + 15 -0.989777 1 Li px 17 -0.939614 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.176646D-02 - MO Center= -2.7D-02, 8.4D-01, -6.2D-03, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.192582D-02 + MO Center= -2.8D-02, 8.3D-01, -6.3D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.483364 5 Li s 131 -3.466905 7 Li s - 69 2.761740 5 Li s 127 -2.738131 7 Li s - 75 -1.949287 5 Li py 133 1.956816 7 Li py - 72 1.699320 5 Li pz 128 -1.662793 7 Li px - 130 1.646275 7 Li pz 70 -1.619021 5 Li px + 73 3.497867 5 Li s 131 -3.480464 7 Li s + 69 2.754303 5 Li s 127 -2.730219 7 Li s + 75 -1.963202 5 Li py 133 1.970719 7 Li py + 72 1.701724 5 Li pz 128 -1.665615 7 Li px + 130 1.648811 7 Li pz 70 -1.621835 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.784196D-02 + Vector 48 Occ=0.000000D+00 E= 1.787152D-02 MO Center= -3.9D-02, -2.5D-01, -2.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.999477 1 Li s 73 -11.292486 5 Li s - 131 -11.131825 7 Li s 102 10.796891 6 Li s - 69 -7.683332 5 Li s 127 -7.705137 7 Li s - 53 3.440375 4 H s 33 3.409849 2 H s - 16 2.936204 1 Li py 104 2.449967 6 Li py + 14 14.051008 1 Li s 73 -11.338274 5 Li s + 131 -11.177824 7 Li s 102 10.836747 6 Li s + 69 -7.694506 5 Li s 127 -7.716508 7 Li s + 53 3.438583 4 H s 33 3.408348 2 H s + 16 2.947289 1 Li py 104 2.459130 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.801765D-02 - MO Center= -1.6D-02, -6.4D-01, 2.0D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.808339D-02 + MO Center= -3.2D-02, -6.4D-01, 2.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.297048 7 Li s 73 17.198647 5 Li s - 127 4.245683 7 Li s 69 -3.928769 5 Li s - 33 3.726258 2 H s 53 -3.151179 4 H s - 133 2.648682 7 Li py 103 -2.590434 6 Li px - 105 2.529783 6 Li pz 132 -2.529750 7 Li px + 131 -18.455399 7 Li s 73 17.209572 5 Li s + 127 4.265538 7 Li s 69 -3.898169 5 Li s + 33 3.760746 2 H s 53 -3.111690 4 H s + 133 2.672348 7 Li py 103 -2.607168 6 Li px + 132 -2.552926 7 Li px 105 2.533325 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.831105D-02 - MO Center= 1.9D-01, -1.1D+00, -5.6D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.834275D-02 + MO Center= 2.0D-01, -1.1D+00, -7.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.561213 5 Li s 102 -11.415103 6 Li s - 14 -10.200268 1 Li s 131 9.821732 7 Li s - 98 7.154977 6 Li s 10 6.381297 1 Li s - 53 -5.726586 4 H s 33 -5.416337 2 H s - 69 -4.163636 5 Li s 127 -3.760201 7 Li s + 73 11.748421 5 Li s 102 -11.474390 6 Li s + 14 -10.272274 1 Li s 131 9.764948 7 Li s + 98 7.136410 6 Li s 10 6.384639 1 Li s + 53 -5.753514 4 H s 33 -5.398064 2 H s + 69 -4.172618 5 Li s 127 -3.715840 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.224123D-02 - MO Center= -1.3D-02, 1.8D+00, -9.9D-04, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.224776D-02 + MO Center= -1.3D-02, 1.8D+00, -7.5D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.471045 3 H s 102 6.888963 6 Li s - 150 -6.862903 8 H s 14 -5.679806 1 Li s - 98 2.812009 6 Li s 42 -2.228114 3 H s - 149 2.228223 8 H s 10 -1.311121 1 Li s - 104 1.038418 6 Li py 69 -1.002949 5 Li s + 43 7.480760 3 H s 102 6.845703 6 Li s + 150 -6.873699 8 H s 14 -5.618544 1 Li s + 98 2.882399 6 Li s 42 -2.228688 3 H s + 149 2.228538 8 H s 10 -1.389609 1 Li s + 104 1.027112 6 Li py 69 -1.000871 5 Li s - Vector 52 Occ=0.000000D+00 E= 3.489066D-02 - MO Center= 2.4D-02, 4.3D-01, 6.9D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.496914D-02 + MO Center= 2.5D-02, 4.3D-01, 6.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.924472 6 Li s 14 10.532061 1 Li s - 10 -9.343888 1 Li s 98 8.886448 6 Li s - 12 -2.508762 1 Li py 100 2.438536 6 Li py - 104 -2.422306 6 Li py 16 2.229244 1 Li py - 132 1.512221 7 Li px 74 1.484286 5 Li px + 102 -11.070275 6 Li s 14 10.650557 1 Li s + 10 -9.305533 1 Li s 98 8.852146 6 Li s + 12 -2.503268 1 Li py 104 -2.447589 6 Li py + 100 2.432364 6 Li py 16 2.248170 1 Li py + 132 1.527499 7 Li px 74 1.496307 5 Li px - Vector 53 Occ=0.000000D+00 E= 3.904945D-02 - MO Center= 4.5D-02, -3.8D-01, -4.6D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.911803D-02 + MO Center= 4.6D-02, -3.8D-01, -3.7D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.265321 1 Li px 17 -2.261311 1 Li pz - 105 2.173372 6 Li pz 103 -2.094505 6 Li px - 101 -1.884749 6 Li pz 99 1.843399 6 Li px - 74 1.791573 5 Li px 134 -1.733173 7 Li pz - 11 -1.723241 1 Li px 13 1.721656 1 Li pz + 15 2.270379 1 Li px 17 -2.266230 1 Li pz + 105 2.184013 6 Li pz 103 -2.104841 6 Li px + 101 -1.886212 6 Li pz 99 1.844967 6 Li px + 74 1.797084 5 Li px 134 -1.738555 7 Li pz + 11 -1.722781 1 Li px 13 1.721320 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.331646D-02 + Vector 54 Occ=0.000000D+00 E= 4.336059D-02 MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.963400 7 Li s 69 2.916618 5 Li s - 131 -2.826576 7 Li s 73 2.801300 5 Li s - 13 1.925999 1 Li pz 11 -1.887491 1 Li px - 71 -1.660283 5 Li py 129 1.656469 7 Li py - 101 1.550645 6 Li pz 99 -1.523161 6 Li px + 127 -2.970909 7 Li s 69 2.924346 5 Li s + 131 -2.797083 7 Li s 73 2.771047 5 Li s + 13 1.926855 1 Li pz 11 -1.888306 1 Li px + 71 -1.664574 5 Li py 129 1.660738 7 Li py + 101 1.551040 6 Li pz 99 -1.523395 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.558247D-02 + Vector 55 Occ=0.000000D+00 E= 4.562830D-02 MO Center= -9.2D-02, -2.1D+00, -9.9D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.590083 6 Li s 14 31.344533 1 Li s - 98 7.379121 6 Li s 10 -6.647827 1 Li s - 15 5.154528 1 Li px 103 5.156695 6 Li px - 17 5.086900 1 Li pz 105 5.070200 6 Li pz - 99 -1.521241 6 Li px 101 -1.488295 6 Li pz + 102 -31.701479 6 Li s 14 31.444058 1 Li s + 98 7.384615 6 Li s 10 -6.654103 1 Li s + 15 5.169713 1 Li px 103 5.173474 6 Li px + 17 5.101970 1 Li pz 105 5.086545 6 Li pz + 99 -1.521552 6 Li px 101 -1.488394 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.118651D-02 + Vector 56 Occ=0.000000D+00 E= 5.121694D-02 MO Center= -1.3D-01, -1.2D+00, -1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.883624 1 Li s 69 9.765929 5 Li s - 127 9.767404 7 Li s 131 -8.368364 7 Li s - 73 -8.303399 5 Li s 102 7.333780 6 Li s - 10 -7.259023 1 Li s 98 -5.865675 6 Li s - 33 -5.154122 2 H s 53 -5.111968 4 H s + 14 9.949111 1 Li s 69 9.762403 5 Li s + 127 9.763561 7 Li s 131 -8.432607 7 Li s + 73 -8.368351 5 Li s 102 7.399623 6 Li s + 10 -7.260633 1 Li s 98 -5.870693 6 Li s + 33 -5.151310 2 H s 53 -5.109547 4 H s - Vector 57 Occ=0.000000D+00 E= 6.122316D-02 - MO Center= 9.8D-03, 4.8D-01, 1.7D-02, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.134591D-02 + MO Center= 9.5D-03, 4.9D-01, 1.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.706901 5 Li s 131 -14.546805 7 Li s - 127 5.932644 7 Li s 69 -5.870950 5 Li s - 53 5.178572 4 H s 33 -5.114384 2 H s - 134 2.549938 7 Li pz 74 -2.519181 5 Li px - 76 2.443240 5 Li pz 75 -2.428129 5 Li py + 73 14.836300 5 Li s 131 -14.675933 7 Li s + 127 5.936867 7 Li s 69 -5.872855 5 Li s + 53 5.178481 4 H s 33 -5.114016 2 H s + 134 2.574235 7 Li pz 74 -2.543031 5 Li px + 76 2.468022 5 Li pz 75 -2.447589 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.671469D-02 - MO Center= 1.3D-02, -3.2D-01, 5.7D-04, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.676416D-02 + MO Center= 1.4D-02, -3.2D-01, 4.0D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.764926 1 Li s 69 -4.474893 5 Li s - 127 -4.315273 7 Li s 98 4.034808 6 Li s - 33 -2.929308 2 H s 53 -2.796823 4 H s - 14 2.582175 1 Li s 131 -1.990868 7 Li s - 100 1.958388 6 Li py 43 1.912060 3 H s + 10 4.774705 1 Li s 69 -4.495161 5 Li s + 127 -4.333653 7 Li s 98 4.044881 6 Li s + 33 -2.919465 2 H s 53 -2.785413 4 H s + 14 2.564236 1 Li s 131 -1.975335 7 Li s + 100 1.963433 6 Li py 43 1.916041 3 H s - Vector 59 Occ=0.000000D+00 E= 7.567880D-02 + Vector 59 Occ=0.000000D+00 E= 7.571292D-02 MO Center= -2.0D-01, -4.5D-01, -2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.369171 6 Li s 73 -7.328213 5 Li s - 131 -7.316936 7 Li s 33 4.058765 2 H s - 53 4.070701 4 H s 69 -3.809638 5 Li s - 127 -3.798106 7 Li s 104 2.310618 6 Li py - 103 -2.144449 6 Li px 105 -2.097628 6 Li pz + 102 15.486036 6 Li s 73 -7.337052 5 Li s + 131 -7.325743 7 Li s 33 4.059136 2 H s + 53 4.070981 4 H s 69 -3.800901 5 Li s + 127 -3.789519 7 Li s 104 2.323867 6 Li py + 103 -2.160100 6 Li px 105 -2.113019 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.706025D-02 + Vector 60 Occ=0.000000D+00 E= 7.707986D-02 MO Center= 1.6D-01, -5.9D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.159339 1 Li s 102 -21.142198 6 Li s - 98 -4.758665 6 Li s 10 4.107872 1 Li s - 15 3.465897 1 Li px 17 3.432636 1 Li pz - 16 2.734428 1 Li py 103 2.661273 6 Li px - 105 2.613334 6 Li pz 99 2.448386 6 Li px + 14 26.232557 1 Li s 102 -21.159237 6 Li s + 98 -4.754267 6 Li s 10 4.093654 1 Li s + 15 3.476279 1 Li px 17 3.443025 1 Li pz + 16 2.744302 1 Li py 103 2.663039 6 Li px + 105 2.615107 6 Li pz 99 2.448015 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.254752D-01 + Vector 61 Occ=0.000000D+00 E= 1.255077D-01 MO Center= -4.7D-02, -1.5D-01, -4.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.534165 5 Li s 127 2.534389 7 Li s - 14 2.133517 1 Li s 73 -1.646259 5 Li s - 131 -1.636573 7 Li s 102 1.012743 6 Li s - 43 -0.997586 3 H s 85 -0.969312 5 Li dxz - 143 -0.970043 7 Li dxz 130 -0.911063 7 Li pz + 69 2.539202 5 Li s 127 2.539385 7 Li s + 14 2.146814 1 Li s 73 -1.657939 5 Li s + 131 -1.648066 7 Li s 102 1.022763 6 Li s + 43 -0.999055 3 H s 85 -0.969261 5 Li dxz + 143 -0.969990 7 Li dxz 130 -0.912783 7 Li pz - Vector 62 Occ=0.000000D+00 E= 1.272379D-01 + Vector 62 Occ=0.000000D+00 E= 1.272424D-01 MO Center= -1.8D-02, 4.3D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.570951 7 Li dxy 87 0.557892 5 Li dyz - 84 0.551428 5 Li dxy 145 -0.541315 7 Li dyz - 88 0.486115 5 Li dzz 141 -0.485892 7 Li dxx - 83 -0.464431 5 Li dxx 146 0.457288 7 Li dzz - 29 -0.214144 1 Li dzz 117 -0.214750 6 Li dzz + 142 -0.570991 7 Li dxy 87 0.557884 5 Li dyz + 84 0.551483 5 Li dxy 145 -0.541373 7 Li dyz + 88 0.486084 5 Li dzz 141 -0.485940 7 Li dxx + 83 -0.464461 5 Li dxx 146 0.457264 7 Li dzz + 29 -0.214202 1 Li dzz 117 -0.214804 6 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.353806D-01 - MO Center= -1.9D-02, -4.6D-01, -5.3D-03, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.353913D-01 + MO Center= -1.9D-02, -4.6D-01, -5.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.044976 8 H s 43 1.863654 3 H s - 98 0.980862 6 Li s 14 0.899459 1 Li s - 27 -0.659790 1 Li dyy 149 -0.640576 8 H s - 100 0.605773 6 Li py 115 0.579019 6 Li dyy - 84 0.573367 5 Li dxy 145 0.575320 7 Li dyz + 150 -2.045133 8 H s 43 1.863314 3 H s + 98 0.980630 6 Li s 14 0.904272 1 Li s + 27 -0.659837 1 Li dyy 149 -0.640876 8 H s + 100 0.605778 6 Li py 115 0.579059 6 Li dyy + 84 0.573311 5 Li dxy 145 0.575270 7 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.466349D-01 - MO Center= 2.5D-04, 7.7D-02, 5.9D-03, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.466400D-01 + MO Center= 2.4D-04, 7.7D-02, 5.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.122054 2 H s 53 -3.100415 4 H s - 85 -0.642063 5 Li dxz 143 0.637995 7 Li dxz - 87 0.592822 5 Li dyz 142 -0.585050 7 Li dxy - 145 0.540013 7 Li dyz 84 -0.537053 5 Li dxy - 144 -0.535408 7 Li dyy 86 0.528507 5 Li dyy + 33 3.121687 2 H s 53 -3.100067 4 H s + 85 -0.642125 5 Li dxz 143 0.638061 7 Li dxz + 87 0.592809 5 Li dyz 142 -0.585059 7 Li dxy + 145 0.539989 7 Li dyz 84 -0.537053 5 Li dxy + 144 -0.535403 7 Li dyy 86 0.528503 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.572571D-01 + Vector 65 Occ=0.000000D+00 E= 1.572587D-01 MO Center= -7.8D-02, -6.1D-01, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.641288 5 Li dxy 145 -0.628132 7 Li dyz - 28 -0.605023 1 Li dyz 25 0.594205 1 Li dxy - 116 0.572649 6 Li dyz 113 -0.565466 6 Li dxy - 142 -0.514841 7 Li dxy 87 0.504762 5 Li dyz - 9 0.478257 1 Li pz 7 -0.469006 1 Li px + 84 0.641172 5 Li dxy 145 -0.628013 7 Li dyz + 28 -0.605034 1 Li dyz 25 0.594215 1 Li dxy + 116 0.572685 6 Li dyz 113 -0.565502 6 Li dxy + 142 -0.514836 7 Li dxy 87 0.504760 5 Li dyz + 9 0.478241 1 Li pz 7 -0.468997 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.783105D-01 + Vector 66 Occ=0.000000D+00 E= 1.783238D-01 MO Center= 1.7D-02, -6.7D-01, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.053743 1 Li s 69 -3.682919 5 Li s - 127 -3.695867 7 Li s 98 3.649531 6 Li s - 32 -1.737888 2 H s 52 -1.738791 4 H s - 12 1.479218 1 Li py 100 1.417403 6 Li py - 130 0.810488 7 Li pz 70 0.788184 5 Li px + 10 4.054440 1 Li s 69 -3.683259 5 Li s + 127 -3.696172 7 Li s 98 3.650662 6 Li s + 32 -1.737841 2 H s 52 -1.738701 4 H s + 12 1.479295 1 Li py 100 1.417598 6 Li py + 130 0.810551 7 Li pz 70 0.788262 5 Li px - Vector 67 Occ=0.000000D+00 E= 1.804362D-01 + Vector 67 Occ=0.000000D+00 E= 1.804353D-01 MO Center= 4.4D-02, -3.7D-01, 4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.736199 2 H s 53 -1.743943 4 H s - 145 0.661862 7 Li dyz 84 -0.644311 5 Li dxy - 52 0.611713 4 H s 32 -0.605616 2 H s - 87 0.596552 5 Li dyz 142 -0.594269 7 Li dxy - 86 -0.504162 5 Li dyy 144 0.497712 7 Li dyy + 33 1.736170 2 H s 53 -1.743930 4 H s + 145 0.661845 7 Li dyz 84 -0.644317 5 Li dxy + 52 0.611597 4 H s 32 -0.605436 2 H s + 87 0.596536 5 Li dyz 142 -0.594224 7 Li dxy + 86 -0.504109 5 Li dyy 144 0.497666 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 2.066876D-01 - MO Center= -4.0D-02, 4.1D-01, 4.7D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.067101D-01 + MO Center= -4.1D-02, 4.1D-01, 4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.032162 7 Li s 69 -1.882937 5 Li s - 53 -1.832487 4 H s 33 1.803123 2 H s - 73 -1.550495 5 Li s 131 1.486573 7 Li s - 143 -1.299031 7 Li dxz 85 1.268409 5 Li dxz - 130 -1.187313 7 Li pz 70 1.126349 5 Li px + 127 2.034159 7 Li s 69 -1.883805 5 Li s + 53 -1.831845 4 H s 33 1.802076 2 H s + 73 -1.539103 5 Li s 131 1.474511 7 Li s + 143 -1.299102 7 Li dxz 85 1.268280 5 Li dxz + 130 -1.187989 7 Li pz 70 1.126702 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.090701D-01 + Vector 69 Occ=0.000000D+00 E= 2.090782D-01 MO Center= 7.3D-02, -1.1D+00, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -1.924376 5 Li s 10 1.808353 1 Li s - 98 1.749648 6 Li s 127 -1.742927 7 Li s - 32 -1.368727 2 H s 52 -1.346868 4 H s - 26 1.038458 1 Li dxz 114 0.976810 6 Li dxz - 71 0.855972 5 Li py 129 0.840817 7 Li py + 69 -1.926266 5 Li s 10 1.809357 1 Li s + 98 1.750657 6 Li s 127 -1.743640 7 Li s + 32 -1.369026 2 H s 52 -1.346996 4 H s + 26 1.038447 1 Li dxz 114 0.976755 6 Li dxz + 71 0.856435 5 Li py 129 0.841218 7 Li py - Vector 70 Occ=0.000000D+00 E= 2.124914D-01 + Vector 70 Occ=0.000000D+00 E= 2.124987D-01 MO Center= -1.1D-01, -9.5D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.804634 1 Li dxx 29 -0.798767 1 Li dzz - 112 0.770069 6 Li dxx 117 -0.768969 6 Li dzz - 28 0.500664 1 Li dyz 25 -0.485987 1 Li dxy - 131 0.454779 7 Li s 53 -0.445886 4 H s - 73 -0.439611 5 Li s 33 0.419455 2 H s + 24 0.804594 1 Li dxx 29 -0.798711 1 Li dzz + 112 0.770121 6 Li dxx 117 -0.769004 6 Li dzz + 28 0.500641 1 Li dyz 25 -0.485957 1 Li dxy + 131 0.453492 7 Li s 53 -0.446193 4 H s + 73 -0.438210 5 Li s 33 0.419620 2 H s - Vector 71 Occ=0.000000D+00 E= 2.264400D-01 - MO Center= 2.8D-02, -3.7D-01, 2.0D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.264491D-01 + MO Center= 2.9D-02, -3.7D-01, 2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.872908 1 Li s 98 -2.263912 6 Li s - 33 2.107406 2 H s 53 2.089456 4 H s - 6 -1.301533 1 Li s 32 1.274414 2 H s - 52 1.272245 4 H s 7 -1.182054 1 Li px - 9 -1.166695 1 Li pz 73 -1.126170 5 Li s + 14 2.882722 1 Li s 98 -2.274074 6 Li s + 33 2.130195 2 H s 53 2.112176 4 H s + 6 -1.302833 1 Li s 32 1.289147 2 H s + 52 1.286976 4 H s 7 -1.182424 1 Li px + 9 -1.167104 1 Li pz 73 -1.140465 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.270918D-01 - MO Center= -8.0D-02, -1.3D-01, -8.5D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.270972D-01 + MO Center= -8.1D-02, -1.3D-01, -8.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.561128 2 H s 53 3.553037 4 H s - 102 3.430617 6 Li s 10 -2.480681 1 Li s - 32 2.292893 2 H s 52 2.293320 4 H s - 131 -2.016772 7 Li s 73 -2.005590 5 Li s - 98 -1.534809 6 Li s 94 -1.420624 6 Li s + 33 3.547496 2 H s 53 3.539553 4 H s + 102 3.438397 6 Li s 10 -2.480931 1 Li s + 32 2.284927 2 H s 52 2.285359 4 H s + 131 -2.012510 7 Li s 73 -2.001300 5 Li s + 98 -1.520500 6 Li s 94 -1.422367 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.343101D-01 + Vector 73 Occ=0.000000D+00 E= 2.343098D-01 MO Center= -5.9D-02, -4.0D-01, -6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.104175 1 Li s 14 -2.016334 1 Li s - 98 -1.294704 6 Li s 84 -0.960552 5 Li dxy - 102 0.945075 6 Li s 145 -0.943563 7 Li dyz - 142 -0.929633 7 Li dxy 87 -0.911769 5 Li dyz - 43 -0.777990 3 H s 7 0.743680 1 Li px + 10 2.104798 1 Li s 14 -2.019437 1 Li s + 98 -1.294943 6 Li s 84 -0.960578 5 Li dxy + 102 0.946298 6 Li s 145 -0.943587 7 Li dyz + 142 -0.929703 7 Li dxy 87 -0.911839 5 Li dyz + 43 -0.778258 3 H s 7 0.743758 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.559731D-01 + Vector 74 Occ=0.000000D+00 E= 2.559831D-01 MO Center= -1.1D-02, -2.1D-01, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.373592 2 H s 53 2.344659 4 H s - 69 -1.139703 5 Li s 127 -1.142882 7 Li s - 42 1.067425 3 H s 85 0.947673 5 Li dxz - 143 0.940081 7 Li dxz 149 0.930471 8 H s - 98 -0.806540 6 Li s 26 0.670801 1 Li dxz + 33 2.373713 2 H s 53 2.344810 4 H s + 69 -1.140571 5 Li s 127 -1.143735 7 Li s + 42 1.067857 3 H s 85 0.947869 5 Li dxz + 143 0.940276 7 Li dxz 149 0.930928 8 H s + 98 -0.805766 6 Li s 26 0.670676 1 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.851367D-01 + Vector 75 Occ=0.000000D+00 E= 2.851472D-01 MO Center= -3.8D-02, 3.4D-02, 4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.574315 1 Li s 131 -4.297653 7 Li s - 73 -4.102735 5 Li s 102 3.480423 6 Li s - 32 -3.074712 2 H s 52 -2.983287 4 H s - 127 2.323881 7 Li s 69 2.131237 5 Li s - 10 -2.051355 1 Li s 98 -2.044658 6 Li s + 14 4.582562 1 Li s 131 -4.305969 7 Li s + 73 -4.110504 5 Li s 102 3.488484 6 Li s + 32 -3.074670 2 H s 52 -2.983098 4 H s + 127 2.324427 7 Li s 69 2.131549 5 Li s + 10 -2.052138 1 Li s 98 -2.045535 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.876823D-01 + Vector 76 Occ=0.000000D+00 E= 2.876919D-01 MO Center= 4.7D-02, -6.9D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.738489 5 Li s 131 -4.483543 7 Li s - 69 -3.755040 5 Li s 127 3.631884 7 Li s - 52 2.441623 4 H s 32 -2.298626 2 H s - 65 -2.246507 5 Li s 123 2.149614 7 Li s - 67 1.971693 5 Li py 125 -1.867188 7 Li py + 73 4.745157 5 Li s 131 -4.489490 7 Li s + 69 -3.755704 5 Li s 127 3.632420 7 Li s + 52 2.441005 4 H s 32 -2.297794 2 H s + 65 -2.245891 5 Li s 123 2.148885 7 Li s + 67 1.971330 5 Li py 125 -1.866706 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.925285D-01 + Vector 77 Occ=0.000000D+00 E= 2.925357D-01 MO Center= -2.0D-02, -3.9D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.457574 1 Li s 98 -6.271265 6 Li s - 14 -3.082027 1 Li s 102 3.040409 6 Li s - 7 1.555035 1 Li px 9 1.532979 1 Li pz - 95 1.503879 6 Li px 97 1.475112 6 Li pz - 113 1.347388 6 Li dxy 116 1.306869 6 Li dyz + 10 6.457509 1 Li s 98 -6.271516 6 Li s + 14 -3.090303 1 Li s 102 3.049465 6 Li s + 7 1.555142 1 Li px 9 1.533071 1 Li pz + 95 1.504017 6 Li px 97 1.475246 6 Li pz + 113 1.347449 6 Li dxy 116 1.306806 6 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.161483D-01 + Vector 78 Occ=0.000000D+00 E= 3.161598D-01 MO Center= 4.6D-02, -1.1D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.182896 7 Li s 73 4.933690 5 Li s - 32 -4.272650 2 H s 52 4.252176 4 H s - 123 2.274411 7 Li s 65 -2.229442 5 Li s - 125 -2.110327 7 Li py 67 2.089236 5 Li py - 33 -1.465112 2 H s 53 1.443183 4 H s + 131 -5.186021 7 Li s 73 4.936840 5 Li s + 32 -4.273905 2 H s 52 4.253472 4 H s + 123 2.274843 7 Li s 65 -2.229907 5 Li s + 125 -2.110807 7 Li py 67 2.089749 5 Li py + 33 -1.465472 2 H s 53 1.443576 4 H s - Vector 79 Occ=0.000000D+00 E= 3.204327D-01 + Vector 79 Occ=0.000000D+00 E= 3.204426D-01 MO Center= 5.5D-02, 1.3D+00, -4.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.608087 1 Li s 73 -4.235817 5 Li s - 131 -3.923702 7 Li s 102 3.204440 6 Li s - 127 -2.217139 7 Li s 69 -2.187671 5 Li s - 43 2.143444 3 H s 150 1.842581 8 H s - 42 -1.796628 3 H s 149 -1.778290 8 H s + 14 4.610196 1 Li s 73 -4.237655 5 Li s + 131 -3.925557 7 Li s 102 3.206028 6 Li s + 127 -2.218209 7 Li s 69 -2.188697 5 Li s + 43 2.143873 3 H s 150 1.843115 8 H s + 42 -1.796723 3 H s 149 -1.778440 8 H s - Vector 80 Occ=0.000000D+00 E= 3.247905D-01 + Vector 80 Occ=0.000000D+00 E= 3.247954D-01 MO Center= -1.5D-01, -6.8D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.121589 1 Li dxy 28 -1.121004 1 Li dyz - 116 1.008027 6 Li dyz 113 -0.979701 6 Li dxy - 142 0.832511 7 Li dxy 87 -0.821619 5 Li dyz - 84 -0.807654 5 Li dxy 145 0.773031 7 Li dyz - 29 -0.742285 1 Li dzz 24 0.729877 1 Li dxx + 25 1.121565 1 Li dxy 28 -1.120978 1 Li dyz + 116 1.008136 6 Li dyz 113 -0.979828 6 Li dxy + 142 0.832638 7 Li dxy 87 -0.821721 5 Li dyz + 84 -0.807661 5 Li dxy 145 0.773019 7 Li dyz + 29 -0.742281 1 Li dzz 24 0.729838 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.435539D-01 - MO Center= 8.2D-03, -9.6D-01, 2.0D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.435636D-01 + MO Center= 8.1D-03, -9.6D-01, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.689659 6 Li s 14 12.320808 1 Li s - 10 -3.491855 1 Li s 98 3.202863 6 Li s - 26 -2.924901 1 Li dxz 114 2.925756 6 Li dxz - 95 -2.686830 6 Li px 7 -2.658517 1 Li px - 97 -2.640200 6 Li pz 9 -2.613314 1 Li pz + 102 -12.701092 6 Li s 14 12.332054 1 Li s + 10 -3.491569 1 Li s 98 3.202972 6 Li s + 26 -2.925021 1 Li dxz 114 2.925891 6 Li dxz + 95 -2.687123 6 Li px 7 -2.658831 1 Li px + 97 -2.640464 6 Li pz 9 -2.613598 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.522817D-01 + Vector 82 Occ=0.000000D+00 E= 3.522921D-01 MO Center= -1.1D-02, 1.6D+00, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.306243 5 Li s 127 4.310118 7 Li s - 65 2.823810 5 Li s 123 2.835246 7 Li s - 98 -2.498336 6 Li s 14 -2.233825 1 Li s - 43 -2.026324 3 H s 10 -2.000108 1 Li s - 150 -1.769329 8 H s 88 -1.416265 5 Li dzz + 69 4.306305 5 Li s 127 4.310235 7 Li s + 65 2.823798 5 Li s 123 2.835317 7 Li s + 98 -2.497862 6 Li s 14 -2.235734 1 Li s + 43 -2.026743 3 H s 10 -2.000076 1 Li s + 150 -1.769932 8 H s 88 -1.416347 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.581215D-01 + Vector 83 Occ=0.000000D+00 E= 3.581269D-01 MO Center= 3.8D-02, 5.3D-01, 2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.300109 5 Li s 131 -5.294927 7 Li s - 32 2.226047 2 H s 52 -2.211739 4 H s - 65 -1.976807 5 Li s 123 1.959675 7 Li s - 86 1.870768 5 Li dyy 144 -1.868160 7 Li dyy - 33 1.520166 2 H s 53 -1.487756 4 H s + 73 5.303666 5 Li s 131 -5.298495 7 Li s + 32 2.225808 2 H s 52 -2.211521 4 H s + 65 -1.977208 5 Li s 123 1.959981 7 Li s + 86 1.870780 5 Li dyy 144 -1.868113 7 Li dyy + 33 1.519978 2 H s 53 -1.487627 4 H s - Vector 84 Occ=0.000000D+00 E= 3.831235D-01 + Vector 84 Occ=0.000000D+00 E= 3.831321D-01 MO Center= -9.0D-02, -1.1D+00, -9.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.804110 6 Li s 14 14.614904 1 Li s - 103 1.855395 6 Li px 15 1.834031 1 Li px - 105 1.816752 6 Li pz 7 -1.803355 1 Li px - 17 1.811145 1 Li pz 9 -1.779184 1 Li pz - 95 -1.781310 6 Li px 97 -1.756344 6 Li pz + 102 -14.816750 6 Li s 14 14.626929 1 Li s + 103 1.856960 6 Li px 15 1.835569 1 Li px + 17 1.812667 1 Li pz 105 1.818283 6 Li pz + 7 -1.803602 1 Li px 9 -1.779421 1 Li pz + 95 -1.781575 6 Li px 97 -1.756599 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.901838D-01 - MO Center= -1.3D-01, -5.0D-02, 1.7D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.901976D-01 + MO Center= -1.4D-01, -5.0D-02, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.650678 5 Li s 131 -5.210676 7 Li s - 123 1.261916 7 Li s 69 -1.159863 5 Li s - 127 1.141468 7 Li s 32 1.127063 2 H s - 65 -1.121082 5 Li s 75 -1.082197 5 Li py - 133 1.025784 7 Li py 52 -1.012886 4 H s + 73 5.659936 5 Li s 131 -5.212365 7 Li s + 123 1.262323 7 Li s 69 -1.160509 5 Li s + 127 1.141414 7 Li s 32 1.128672 2 H s + 65 -1.119308 5 Li s 75 -1.083875 5 Li py + 133 1.026588 7 Li py 52 -1.012783 4 H s - Vector 86 Occ=0.000000D+00 E= 3.907197D-01 - MO Center= 4.8D-02, -8.1D-01, -2.5D-01, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.907257D-01 + MO Center= 5.0D-02, -8.1D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.847707 1 Li s 131 -4.514420 7 Li s - 73 -3.932552 5 Li s 102 3.169586 6 Li s - 6 -1.899401 1 Li s 67 -1.728817 5 Li py - 125 -1.631931 7 Li py 94 -1.570005 6 Li s - 65 -1.380212 5 Li s 10 -1.345047 1 Li s + 14 5.852198 1 Li s 131 -4.524518 7 Li s + 73 -3.933123 5 Li s 102 3.176150 6 Li s + 6 -1.900860 1 Li s 67 -1.729648 5 Li py + 125 -1.631340 7 Li py 94 -1.571972 6 Li s + 65 -1.381153 5 Li s 10 -1.346851 1 Li s - Vector 87 Occ=0.000000D+00 E= 3.997880D-01 + Vector 87 Occ=0.000000D+00 E= 3.998001D-01 MO Center= 1.6D-01, -9.1D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.488907 6 Li s 94 3.432621 6 Li s - 6 3.116059 1 Li s 73 2.792448 5 Li s - 98 2.749642 6 Li s 131 2.753283 7 Li s - 10 2.667073 1 Li s 69 -2.649211 5 Li s - 127 -2.640304 7 Li s 14 -2.469741 1 Li s + 102 -3.488955 6 Li s 94 3.431715 6 Li s + 6 3.114806 1 Li s 73 2.791422 5 Li s + 98 2.749595 6 Li s 131 2.752264 7 Li s + 10 2.666532 1 Li s 69 -2.649607 5 Li s + 127 -2.640712 7 Li s 14 -2.467259 1 Li s - Vector 88 Occ=0.000000D+00 E= 4.017265D-01 + Vector 88 Occ=0.000000D+00 E= 4.017365D-01 MO Center= -3.6D-02, 5.7D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.913939 7 Li px 68 0.896596 5 Li pz - 66 0.888279 5 Li px 126 -0.880606 7 Li pz - 120 0.686316 7 Li px 64 -0.676750 5 Li pz - 62 -0.587567 5 Li px 122 0.585309 7 Li pz - 128 0.574063 7 Li px 70 -0.557637 5 Li px + 124 -0.913946 7 Li px 68 0.896604 5 Li pz + 66 0.888283 5 Li px 126 -0.880606 7 Li pz + 120 0.686297 7 Li px 64 -0.676751 5 Li pz + 62 -0.587595 5 Li px 122 0.585355 7 Li pz + 128 0.574219 7 Li px 70 -0.557745 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.085137D-01 - MO Center= 5.9D-03, -1.2D+00, -1.1D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.085150D-01 + MO Center= 5.8D-03, -1.2D+00, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -2.880785 6 Li s 6 2.828759 1 Li s - 98 -2.575445 6 Li s 10 2.486295 1 Li s - 14 -1.747104 1 Li s 102 1.737547 6 Li s - 24 -1.531708 1 Li dxx 112 1.536307 6 Li dxx - 29 -1.514858 1 Li dzz 117 1.521099 6 Li dzz + 94 -2.880591 6 Li s 6 2.829095 1 Li s + 98 -2.575404 6 Li s 10 2.486768 1 Li s + 14 -1.750426 1 Li s 102 1.740090 6 Li s + 24 -1.532073 1 Li dxx 112 1.536437 6 Li dxx + 29 -1.515222 1 Li dzz 117 1.521227 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.142877D-01 - MO Center= -6.2D-02, -1.0D+00, -7.5D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.142966D-01 + MO Center= -6.1D-02, -1.0D+00, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.471026 2 H s 52 -4.463896 4 H s - 131 -2.309455 7 Li s 73 2.257282 5 Li s - 97 -2.173433 6 Li pz 95 2.134082 6 Li px - 9 -2.109413 1 Li pz 7 2.063348 1 Li px - 53 1.069492 4 H s 33 -1.032611 2 H s + 32 4.469970 2 H s 52 -4.462872 4 H s + 131 -2.313373 7 Li s 73 2.261173 5 Li s + 97 -2.173413 6 Li pz 95 2.134014 6 Li px + 9 -2.109480 1 Li pz 7 2.063388 1 Li px + 53 1.069825 4 H s 33 -1.032984 2 H s - Vector 91 Occ=0.000000D+00 E= 4.270252D-01 + Vector 91 Occ=0.000000D+00 E= 4.270218D-01 MO Center= -2.9D-02, 1.4D+00, -2.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.025794 6 Li s 42 3.853447 3 H s - 149 -3.732604 8 H s 14 3.454643 1 Li s - 43 -3.099816 3 H s 150 2.934076 8 H s - 6 -1.604950 1 Li s 94 1.369057 6 Li s - 10 -1.362029 1 Li s 27 1.059517 1 Li dyy + 102 -4.034202 6 Li s 42 3.854197 3 H s + 149 -3.733296 8 H s 14 3.462773 1 Li s + 43 -3.100700 3 H s 150 2.934794 8 H s + 6 -1.604804 1 Li s 10 -1.362649 1 Li s + 94 1.368881 6 Li s 27 1.059205 1 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.312663D-01 - MO Center= -4.5D-03, -1.0D+00, -8.0D-03, r^2= 9.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.312691D-01 + MO Center= -4.4D-03, -1.0D+00, -7.9D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.388751 5 Li s 127 2.388635 7 Li s - 14 2.240147 1 Li s 73 -1.905787 5 Li s - 131 -1.887629 7 Li s 102 1.566156 6 Li s - 10 -1.501927 1 Li s 52 1.393865 4 H s - 32 1.378866 2 H s 33 -1.187952 2 H s + 69 2.389108 5 Li s 127 2.388983 7 Li s + 14 2.241574 1 Li s 73 -1.908168 5 Li s + 131 -1.889962 7 Li s 102 1.569375 6 Li s + 10 -1.501699 1 Li s 52 1.394441 4 H s + 32 1.379438 2 H s 33 -1.187864 2 H s - Vector 93 Occ=0.000000D+00 E= 4.457181D-01 + Vector 93 Occ=0.000000D+00 E= 4.457416D-01 MO Center= -3.8D-01, 4.6D-01, -3.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.988583 6 Li s 14 -3.025629 1 Li s - 52 2.187976 4 H s 32 2.131358 2 H s - 65 1.572150 5 Li s 123 1.575890 7 Li s - 8 1.553204 1 Li py 42 -1.409416 3 H s - 86 -1.375081 5 Li dyy 144 -1.358046 7 Li dyy + 102 4.003847 6 Li s 14 -3.037108 1 Li s + 52 2.183023 4 H s 32 2.126526 2 H s + 65 1.569586 5 Li s 123 1.573300 7 Li s + 8 1.556105 1 Li py 42 -1.411056 3 H s + 86 -1.372563 5 Li dyy 144 -1.355555 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.508138D-01 - MO Center= 3.6D-01, 1.0D-01, 3.5D-01, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.508256D-01 + MO Center= 3.6D-01, 1.1D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.997210 1 Li s 102 -4.950288 6 Li s - 52 1.661799 4 H s 96 1.662799 6 Li py - 32 1.629352 2 H s 149 -1.565900 8 H s - 114 -1.485160 6 Li dxz 150 1.479725 8 H s - 43 -1.347773 3 H s 26 1.203949 1 Li dxz + 14 4.992394 1 Li s 102 -4.940976 6 Li s + 52 1.667017 4 H s 96 1.662276 6 Li py + 32 1.634459 2 H s 149 -1.564556 8 H s + 114 -1.483586 6 Li dxz 150 1.477411 8 H s + 43 -1.344584 3 H s 26 1.201131 1 Li dxz - Vector 95 Occ=0.000000D+00 E= 4.675494D-01 + Vector 95 Occ=0.000000D+00 E= 4.675468D-01 MO Center= -1.6D-02, -1.0D+00, 9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.510519 2 H s 53 4.448131 4 H s - 32 -3.341786 2 H s 52 -3.232246 4 H s - 127 -2.053241 7 Li s 69 -2.019131 5 Li s - 14 1.799663 1 Li s 102 1.619218 6 Li s - 73 -1.544088 5 Li s 131 -1.504260 7 Li s + 33 4.510701 2 H s 53 4.448399 4 H s + 32 -3.342045 2 H s 52 -3.232638 4 H s + 127 -2.052735 7 Li s 69 -2.018666 5 Li s + 14 1.801352 1 Li s 102 1.621558 6 Li s + 73 -1.546078 5 Li s 131 -1.506188 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.786107D-01 + Vector 96 Occ=0.000000D+00 E= 4.786112D-01 MO Center= 9.2D-02, -1.1D+00, 6.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.984700 4 H s 32 2.948647 2 H s - 53 2.918716 4 H s 33 -2.818263 2 H s - 125 1.777417 7 Li py 67 -1.755748 5 Li py - 69 -1.532636 5 Li s 144 -1.511517 7 Li dyy - 86 1.489886 5 Li dyy 127 1.471778 7 Li s + 52 -2.985347 4 H s 32 2.949368 2 H s + 53 2.919213 4 H s 33 -2.818913 2 H s + 125 1.777265 7 Li py 67 -1.755645 5 Li py + 69 -1.533144 5 Li s 144 -1.511538 7 Li dyy + 86 1.489944 5 Li dyy 127 1.472365 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.881327D-01 + Vector 97 Occ=0.000000D+00 E= 4.881281D-01 MO Center= -1.4D-01, -1.1D+00, -1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.098593 1 Li pz 7 2.050646 1 Li px - 97 1.782763 6 Li pz 95 -1.767394 6 Li px - 28 -1.154365 1 Li dyz 25 1.140066 1 Li dxy - 66 1.115257 5 Li px 126 -1.108771 7 Li pz - 84 -0.975340 5 Li dxy 145 0.962584 7 Li dyz + 9 -2.098452 1 Li pz 7 2.050536 1 Li px + 97 1.782927 6 Li pz 95 -1.767528 6 Li px + 28 -1.154271 1 Li dyz 25 1.139975 1 Li dxy + 66 1.115163 5 Li px 126 -1.108676 7 Li pz + 84 -0.975255 5 Li dxy 145 0.962509 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.125135D-01 + Vector 98 Occ=0.000000D+00 E= 5.125159D-01 MO Center= -2.6D-02, -3.5D-01, -3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.237066 6 Li s 14 9.161798 1 Li s - 7 -3.813141 1 Li px 95 -3.820057 6 Li px - 9 -3.743940 1 Li pz 97 -3.754965 6 Li pz - 112 3.250328 6 Li dxx 24 -3.218225 1 Li dxx - 117 3.209114 6 Li dzz 29 -3.175761 1 Li dzz + 102 -9.240570 6 Li s 14 9.165513 1 Li s + 7 -3.813433 1 Li px 95 -3.820351 6 Li px + 9 -3.744234 1 Li pz 97 -3.755231 6 Li pz + 112 3.250340 6 Li dxx 24 -3.218254 1 Li dxx + 117 3.209117 6 Li dzz 29 -3.175792 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.583016D-01 + MO Center= -1.2D-02, 3.2D-01, -1.3D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.698854 5 Li s 131 -3.675068 7 Li s + 65 2.034547 5 Li s 123 -2.032918 7 Li s + 33 -1.916345 2 H s 53 1.899574 4 H s + 67 1.819636 5 Li py 125 -1.789363 7 Li py + 86 -1.590816 5 Li dyy 144 1.565678 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.506936D-01 + MO Center= 9.9D-03, -2.2D-01, 9.5D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.059201 6 Li s 6 2.955610 1 Li s + 33 1.954749 2 H s 53 1.941155 4 H s + 102 1.947125 6 Li s 73 -1.586890 5 Li s + 131 -1.574999 7 Li s 112 -1.566114 6 Li dxx + 117 -1.566608 6 Li dzz 14 1.528896 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.785100D-01 + MO Center= 3.0D-02, 1.2D+00, 3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.103698 7 Li s 65 2.090779 5 Li s + 32 1.473264 2 H s 52 -1.451716 4 H s + 73 1.204460 5 Li s 131 -1.203696 7 Li s + 88 -1.172637 5 Li dzz 141 1.167267 7 Li dxx + 146 1.104877 7 Li dzz 83 -1.090781 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.585351D-01 + MO Center= -2.9D-03, -6.7D-01, -1.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.813908 2 H s 52 -2.822944 4 H s + 65 -1.402392 5 Li s 123 1.396774 7 Li s + 73 -1.033716 5 Li s 131 1.000224 7 Li s + 88 0.838378 5 Li dzz 141 -0.819407 7 Li dxx + 83 0.811648 5 Li dxx 146 -0.810058 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.739401D-01 + MO Center= -6.2D-02, 1.8D-02, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.265153 6 Li s 6 2.469027 1 Li s + 73 -2.402651 5 Li s 131 -2.394427 7 Li s + 8 -1.855223 1 Li py 126 -1.861205 7 Li pz + 66 -1.822528 5 Li px 27 -1.758534 1 Li dyy + 68 1.754942 5 Li pz 124 1.726037 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.828182D-01 + MO Center= 5.1D-02, -2.9D-01, 5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.590956 1 Li s 94 2.571490 6 Li s + 73 -2.076576 5 Li s 131 -2.058938 7 Li s + 7 -1.968758 1 Li px 9 -1.951491 1 Li pz + 24 -1.571260 1 Li dxx 29 -1.576885 1 Li dzz + 126 -1.576301 7 Li pz 66 -1.550570 5 Li px + + Vector 105 Occ=0.000000D+00 E= 7.872088D-01 + MO Center= -1.5D-02, -1.0D+00, -1.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.910901 1 Li dxx 7 0.889695 1 Li px + 9 -0.865995 1 Li pz 29 -0.866893 1 Li dzz + 112 0.869124 6 Li dxx 117 -0.844729 6 Li dzz + 95 -0.816582 6 Li px 97 0.814235 6 Li pz + 37 -0.646029 2 H px 57 0.642563 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.098500D-01 + MO Center= 4.3D-02, 1.6D+00, 5.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.220339 5 Li s 42 -1.211243 3 H s + 123 -1.211415 7 Li s 32 1.193996 2 H s + 149 -1.186472 8 H s 52 1.150050 4 H s + 14 0.913032 1 Li s 148 0.851614 8 H s + 41 0.782659 3 H s 88 0.655762 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.698757D-01 + MO Center= 6.9D-02, 1.9D+00, 7.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.856453 8 H pz 49 -0.843919 3 H pz + 154 -0.842942 8 H px 47 0.830044 3 H px + 97 0.479808 6 Li pz 95 -0.471299 6 Li px + 124 -0.428525 7 Li px 68 0.421800 5 Li pz + 9 -0.409360 1 Li pz 7 0.402032 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.806796D-01 + MO Center= -9.7D-03, -5.2D-01, 1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.780816 7 Li s 65 1.474977 5 Li s + 102 1.460565 6 Li s 14 -1.085205 1 Li s + 95 0.852178 6 Li px 97 0.835466 6 Li pz + 125 -0.661118 7 Li py 53 -0.649926 4 H s + 94 -0.607979 6 Li s 146 -0.610581 7 Li dzz + + Vector 109 Occ=0.000000D+00 E= 8.859727D-01 + MO Center= 2.7D-02, -4.3D-01, -5.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.230636 2 H s 52 -3.166116 4 H s + 65 2.958380 5 Li s 123 -2.848569 7 Li s + 67 -1.268651 5 Li py 125 1.213578 7 Li py + 33 -0.990714 2 H s 53 0.938757 4 H s + 87 -0.920295 5 Li dyz 145 -0.901032 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.883947D-01 + MO Center= -2.7D-03, 1.2D+00, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.392475 6 Li s 14 -3.956068 1 Li s + 7 1.579528 1 Li px 9 1.555286 1 Li pz + 95 1.448607 6 Li px 97 1.421964 6 Li pz + 48 1.094783 3 H py 6 1.054491 1 Li s + 42 -1.049770 3 H s 155 -0.980530 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.215556D-01 + MO Center= 3.3D-02, -7.1D-02, -6.4D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.161719 4 H s 32 3.110044 2 H s + 65 -2.138576 5 Li s 123 -2.071604 7 Li s + 14 -0.939210 1 Li s 69 0.786786 5 Li s + 127 0.789578 7 Li s 149 0.786811 8 H s + 58 0.739505 4 H py 38 0.727431 2 H py + + Vector 112 Occ=0.000000D+00 E= 1.144520D+00 + MO Center= -5.1D-02, 1.7D-01, -2.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.877815 5 Li dxy 139 -0.868042 7 Li dyz + 84 -0.719572 5 Li dxy 136 -0.717208 7 Li dxy + 145 0.709365 7 Li dyz 81 0.697158 5 Li dyz + 142 0.576383 7 Li dxy 87 -0.561391 5 Li dyz + 9 -0.546169 1 Li pz 7 0.537306 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.150001D+00 + MO Center= -9.2D-02, -2.7D-01, -1.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.283335 1 Li s 98 -1.967292 6 Li s + 102 -1.118703 6 Li s 14 0.942965 1 Li s + 78 0.733742 5 Li dxy 139 0.707260 7 Li dyz + 136 0.652216 7 Li dxy 81 0.647288 5 Li dyz + 11 0.580300 1 Li px 13 0.570446 1 Li pz + + Vector 114 Occ=0.000000D+00 E= 1.151194D+00 + MO Center= -5.1D-02, 1.4D-01, -4.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.167951 5 Li s 123 -2.140676 7 Li s + 69 1.132830 5 Li s 127 -1.114339 7 Li s + 73 -0.874264 5 Li s 131 0.874112 7 Li s + 81 0.863804 5 Li dyz 136 -0.846874 7 Li dxy + 86 -0.823425 5 Li dyy 144 0.824961 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.161492D+00 + MO Center= -3.3D-02, 6.0D-01, 6.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.688351 7 Li dxx 82 0.673996 5 Li dzz + 140 0.558197 7 Li dzz 77 -0.546838 5 Li dxx + 139 -0.532626 7 Li dyz 78 0.507710 5 Li dxy + 146 -0.461388 7 Li dzz 83 0.451912 5 Li dxx + 141 0.340862 7 Li dxx 88 -0.329007 5 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.167795D+00 + MO Center= -9.4D-03, 4.8D-01, -8.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.610856 3 H s 148 -1.609686 8 H s + 10 1.464557 1 Li s 102 -1.145448 6 Li s + 6 1.054171 1 Li s 94 -0.971211 6 Li s + 154 0.779687 8 H px 156 0.771831 8 H pz + 47 0.755067 3 H px 49 0.739283 3 H pz + + Vector 117 Occ=0.000000D+00 E= 1.173563D+00 + MO Center= 6.5D-02, -5.0D-01, 7.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.421875 6 Li s 14 -2.020248 1 Li s + 73 1.788481 5 Li s 131 1.749112 7 Li s + 10 1.723388 1 Li s 102 -1.564794 6 Li s + 33 -1.523293 2 H s 53 -1.482239 4 H s + 69 -1.113566 5 Li s 127 -1.080637 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.179134D+00 + MO Center= -7.8D-02, -1.0D-01, -4.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.958686 7 Li s 65 1.910979 5 Li s + 131 1.432851 7 Li s 33 1.406056 2 H s + 53 -1.411593 4 H s 73 -1.402081 5 Li s + 127 -1.374671 7 Li s 69 1.304756 5 Li s + 137 -0.951342 7 Li dxz 79 0.924528 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.198351D+00 + MO Center= 8.6D-02, 3.9D-01, 3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.969461 5 Li s 127 1.946408 7 Li s + 65 1.364863 5 Li s 123 1.352351 7 Li s + 79 1.169533 5 Li dxz 137 1.156327 7 Li dxz + 53 -0.792492 4 H s 10 -0.777695 1 Li s + 33 -0.768642 2 H s 14 -0.740644 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199694D+00 + MO Center= -4.0D-01, -7.8D-01, -4.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.992448 6 Li s 65 -1.045663 5 Li s + 123 -1.038450 7 Li s 69 -1.029490 5 Li s + 127 -1.021005 7 Li s 115 -0.917990 6 Li dyy + 98 0.849644 6 Li s 102 0.803803 6 Li s + 27 0.744101 1 Li dyy 14 -0.676115 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.201218D+00 + MO Center= 6.6D-03, -1.2D+00, 6.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.914892 6 Li dyz 22 -0.905727 1 Li dyz + 107 -0.896386 6 Li dxy 19 0.871903 1 Li dxy + 116 -0.845953 6 Li dyz 113 0.837375 6 Li dxy + 28 0.828316 1 Li dyz 25 -0.803455 1 Li dxy + 9 0.549532 1 Li pz 7 -0.538597 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.205962D+00 + MO Center= 1.1D-01, -7.4D-01, 1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.242733 1 Li s 65 -1.731605 5 Li s + 123 -1.739342 7 Li s 69 -1.320543 5 Li s + 127 -1.313956 7 Li s 33 1.087232 2 H s + 53 1.060178 4 H s 94 0.898825 6 Li s + 10 0.816401 1 Li s 29 -0.817638 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.224277D+00 + MO Center= -2.3D-02, -1.8D-02, -3.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -1.034176 5 Li dxz 137 1.031618 7 Li dxz + 53 -0.989167 4 H s 33 0.963042 2 H s + 85 0.933432 5 Li dxz 143 -0.934534 7 Li dxz + 19 0.438310 1 Li dxy 22 -0.429115 1 Li dyz + 110 -0.408670 6 Li dyz 107 0.400108 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.226961D+00 + MO Center= 2.3D-02, -1.3D+00, 1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.619340 1 Li s 94 -3.553433 6 Li s + 98 -1.894416 6 Li s 10 1.879683 1 Li s + 14 -1.591452 1 Li s 102 1.529856 6 Li s + 26 1.494647 1 Li dxz 114 -1.496837 6 Li dxz + 108 1.336011 6 Li dxz 20 -1.302442 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.250002D+00 + MO Center= 4.9D-02, -6.7D-01, 4.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.453708 1 Li s 102 -2.415219 6 Li s + 94 1.019018 6 Li s 113 -0.804569 6 Li dxy + 116 -0.791511 6 Li dyz 19 0.781674 1 Li dxy + 22 0.768279 1 Li dyz 6 -0.763727 1 Li s + 107 0.763692 6 Li dxy 25 -0.748947 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.256187D+00 + MO Center= 4.2D-02, -4.1D-01, 4.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.190195 7 Li s 65 2.164594 5 Li s + 94 2.135597 6 Li s 6 1.808067 1 Li s + 32 1.084165 2 H s 52 1.074356 4 H s + 115 -1.048361 6 Li dyy 112 -0.995793 6 Li dxx + 117 -0.997789 6 Li dzz 27 -0.961770 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.300669D+00 + MO Center= 1.3D-01, -9.7D-01, 9.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.038153 5 Li s 123 -0.757733 7 Li s + 107 -0.591118 6 Li dxy 110 0.589023 6 Li dyz + 23 -0.525335 1 Li dzz 111 -0.526184 6 Li dzz + 106 0.518264 6 Li dxx 83 -0.506872 5 Li dxx + 18 0.502595 1 Li dxx 81 0.447123 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.303336D+00 + MO Center= -3.0D-02, -7.6D-01, -2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.633224 7 Li s 65 3.560720 5 Li s + 6 2.542733 1 Li s 94 2.554658 6 Li s + 141 -1.127743 7 Li dxx 146 -1.128685 7 Li dzz + 83 -1.102816 5 Li dxx 88 -1.105748 5 Li dzz + 144 -1.096566 7 Li dyy 86 -1.066712 5 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.313855D+00 + MO Center= -1.9D-01, -4.2D-01, -1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.373811 5 Li s 123 -4.368265 7 Li s + 88 -1.781010 5 Li dzz 141 1.784817 7 Li dxx + 83 -1.734726 5 Li dxx 146 1.743337 7 Li dzz + 86 -1.627149 5 Li dyy 144 1.624556 7 Li dyy + 80 -1.191254 5 Li dyy 138 1.187383 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.333912D+00 + MO Center= 7.9D-02, 1.9D+00, 9.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.029715 3 H s 148 -5.022379 8 H s + 102 -2.558356 6 Li s 154 2.520945 8 H px + 47 2.505097 3 H px 156 2.484443 8 H pz + 49 2.466580 3 H pz 14 2.232401 1 Li s + 42 1.852326 3 H s 149 -1.797760 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.359703D+00 + MO Center= 3.4D-02, -8.7D-01, 1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.903383 5 Li s 131 -0.857846 7 Li s + 65 -0.608530 5 Li s 53 0.595753 4 H s + 111 0.597346 6 Li dzz 33 -0.592316 2 H s + 106 -0.594792 6 Li dxx 18 0.558442 1 Li dxx + 23 -0.559432 1 Li dzz 123 0.560114 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.369218D+00 + MO Center= -4.6D-02, -4.5D-01, -4.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.955483 1 Li s 73 -1.678957 5 Li s + 131 -1.685004 7 Li s 102 1.420022 6 Li s + 8 -1.286833 1 Li py 6 -1.258135 1 Li s + 96 -1.231680 6 Li py 68 1.213352 5 Li pz + 126 -1.216168 7 Li pz 66 -1.202286 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.513205D+00 + MO Center= -1.2D-01, -2.7D-01, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.882161 1 Li s 65 11.579285 5 Li s + 123 11.613183 7 Li s 94 9.644167 6 Li s + 86 -3.867586 5 Li dyy 144 -3.876056 7 Li dyy + 88 -3.814117 5 Li dzz 141 -3.821279 7 Li dxx + 146 -3.812346 7 Li dzz 24 -3.785909 1 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.540108D+00 + MO Center= -2.1D-02, 7.6D-01, -9.7D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.248026 5 Li s 123 -16.278893 7 Li s + 86 -5.553607 5 Li dyy 144 5.556649 7 Li dyy + 83 -5.411963 5 Li dxx 146 5.433911 7 Li dzz + 88 -5.404864 5 Li dzz 141 5.411482 7 Li dxx + 61 -2.792686 5 Li s 119 2.798068 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.590473D+00 + MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.281386 1 Li s 94 -14.428903 6 Li s + 24 -6.821463 1 Li dxx 29 -6.804603 1 Li dzz + 27 -6.351486 1 Li dyy 112 5.357378 6 Li dxx + 117 5.338976 6 Li dzz 115 4.846158 6 Li dyy + 14 3.999439 1 Li s 102 -3.498642 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.595779D+00 + MO Center= 3.4D-01, -6.1D-01, 3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.538176 6 Li s 65 -10.969591 5 Li s + 123 -10.893165 7 Li s 6 9.910212 1 Li s + 115 -5.963155 6 Li dyy 112 -5.870664 6 Li dxx + 117 -5.864273 6 Li dzz 88 4.101613 5 Li dzz + 83 4.060348 5 Li dxx 141 4.064385 7 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.229320D+00 + MO Center= 7.1D-02, 2.1D+00, 8.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.986717 3 H s 148 -3.976316 8 H s + 102 2.102622 6 Li s 42 -2.052650 3 H s + 149 2.002434 8 H s 14 -1.820226 1 Li s + 43 1.711433 3 H s 150 -1.639655 8 H s + 40 -1.149600 3 H s 147 1.142920 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.337113D+00 + MO Center= 6.3D-02, 1.8D+00, 7.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.675008 1 Li s 73 -1.590036 5 Li s + 131 -1.584765 7 Li s 69 -1.536424 5 Li s + 127 -1.534799 7 Li s 148 1.516748 8 H s + 41 1.443814 3 H s 102 1.413576 6 Li s + 42 -1.287170 3 H s 149 -1.255816 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.400543D+00 + MO Center= 1.8D-01, -6.4D-01, -2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.650082 4 H s 32 2.162822 2 H s + 53 -2.060477 4 H s 51 -2.030227 4 H s + 33 -1.799044 2 H s 31 -1.686610 2 H s + 50 1.193927 4 H s 30 0.991085 2 H s + 98 0.729926 6 Li s 94 0.714985 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.401362D+00 + MO Center= -2.0D-01, -1.1D+00, 1.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.034918 2 H s 52 -2.604528 4 H s + 31 -2.129893 2 H s 51 1.803274 4 H s + 33 -1.657348 2 H s 53 1.323190 4 H s + 30 1.254575 2 H s 50 -1.062779 4 H s + 73 0.955713 5 Li s 131 -0.880474 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.223456D+00 + MO Center= 7.1D-02, 2.1D+00, 8.3D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.817885 5 Li s 123 0.818318 7 Li s + 148 0.745953 8 H s 41 0.727221 3 H s + 69 -0.567459 5 Li s 127 -0.566018 7 Li s + 44 0.520204 3 H px 46 0.512828 3 H pz + 151 -0.510038 8 H px 153 -0.501847 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.423053D+00 + MO Center= 7.0D-02, 2.1D+00, 8.2D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627726 3 H pz 153 -0.627106 8 H pz + 44 0.618297 3 H px 151 0.617984 8 H px + 49 0.414610 3 H pz 156 0.412284 8 H pz + 47 -0.408207 3 H px 154 -0.406198 8 H px + 125 -0.284380 7 Li py 67 0.282629 5 Li py + + Vector 143 Occ=0.000000D+00 E= 3.471340D+00 + MO Center= 7.0D-02, 2.0D+00, 8.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.097182 1 Li s 73 -0.939292 5 Li s + 131 -0.934287 7 Li s 45 -0.865868 3 H py + 152 -0.861554 8 H py 42 -0.844729 3 H s + 149 -0.764459 8 H s 102 0.744552 6 Li s + 126 -0.711155 7 Li pz 65 -0.699631 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.786948D+00 + MO Center= -1.3D-02, -1.0D+00, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.447790 2 H s 52 -1.446679 4 H s + 65 0.621353 5 Li s 123 -0.609843 7 Li s + 35 -0.582009 2 H py 55 0.576177 4 H py + 56 0.509333 4 H pz 34 -0.498828 2 H px + 36 0.466663 2 H pz 54 -0.465429 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.799806D+00 + MO Center= 5.1D-03, -5.4D-01, -1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.397107 1 Li s 102 -1.318612 6 Li s + 94 1.095652 6 Li s 6 -0.988726 1 Li s + 10 0.652786 1 Li s 98 -0.650226 6 Li s + 34 0.583331 2 H px 56 0.579516 4 H pz + 54 0.570819 4 H px 36 0.556887 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.833645D+00 + MO Center= 5.0D-02, 1.4D+00, 6.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.569030 3 H pz 153 0.568346 8 H pz + 44 0.560233 3 H px 151 -0.559787 8 H px + 49 0.443486 3 H pz 156 -0.443529 8 H pz + 47 -0.436940 3 H px 154 0.436539 8 H px + 34 0.317120 2 H px 56 -0.310016 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.852712D+00 + MO Center= -2.6D-02, -9.7D-01, -2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.464223 2 H s 52 1.465139 4 H s + 65 -1.362888 5 Li s 123 -1.361591 7 Li s + 35 -0.825487 2 H py 55 -0.822225 4 H py + 94 -0.746421 6 Li s 6 -0.734625 1 Li s + 38 0.679316 2 H py 58 0.677341 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.860328D+00 + MO Center= 1.3D-02, -3.5D-01, -5.4D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.625235 4 H px 36 0.607225 2 H pz + 34 0.518229 2 H px 56 -0.508168 4 H pz + 57 0.486953 4 H px 39 -0.472948 2 H pz + 37 -0.403718 2 H px 59 0.395785 4 H pz + 7 0.378219 1 Li px 9 -0.362021 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.875467D+00 + MO Center= 5.3D-02, 1.5D+00, 8.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.011663 6 Li s 14 1.996006 1 Li s + 152 -0.842971 8 H py 45 0.810738 3 H py + 6 0.782089 1 Li s 94 -0.770186 6 Li s + 95 -0.728505 6 Li px 97 -0.705924 6 Li pz + 155 0.686820 8 H py 48 -0.675381 3 H py + + Vector 150 Occ=0.000000D+00 E= 3.903211D+00 + MO Center= -1.2D-03, -1.1D+00, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.722836 4 H py 35 0.712431 2 H py + 58 0.640415 4 H py 38 -0.630715 2 H py + 67 0.495182 5 Li py 125 -0.484295 7 Li py + 73 0.481221 5 Li s 131 -0.476897 7 Li s + 56 0.463847 4 H pz 34 -0.451090 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.943700D+00 + MO Center= -2.7D-02, -1.1D+00, -4.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.589977 1 Li s 34 0.591032 2 H px + 56 0.592045 4 H pz 36 -0.583468 2 H pz + 54 -0.563129 4 H px 94 0.562108 6 Li s + 37 -0.517077 2 H px 59 -0.517997 4 H pz + 39 0.511140 2 H pz 57 0.493460 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.327925D+00 + MO Center= -6.8D-02, 6.7D-01, 3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.258037 7 Li s 65 3.165532 5 Li s + 118 1.172175 7 Li s 60 -1.138885 5 Li s + 119 -0.938444 7 Li s 61 0.911783 5 Li s + 144 0.821341 7 Li dyy 141 0.815654 7 Li dxx + 146 0.818772 7 Li dzz 83 -0.797293 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.337653D+00 + MO Center= 1.4D-02, -9.3D-01, -9.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.943844 1 Li s 94 -2.903849 6 Li s + 65 -1.493577 5 Li s 123 -1.456639 7 Li s + 89 1.023595 6 Li s 1 -0.992201 1 Li s + 90 -0.809471 6 Li s 115 0.784083 6 Li dyy + 2 0.776109 1 Li s 112 0.742273 6 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.340307D+00 + MO Center= -2.8D-02, 2.2D-01, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.829484 5 Li s 123 2.745564 7 Li s + 6 1.547509 1 Li s 94 -1.549610 6 Li s + 60 -1.037576 5 Li s 118 -1.006607 7 Li s + 61 0.842847 5 Li s 119 0.817669 7 Li s + 86 -0.693966 5 Li dyy 144 -0.673813 7 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.397692D+00 + MO Center= -6.8D-03, -1.4D+00, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124318 6 Li s 6 3.047190 1 Li s + 89 -1.138453 6 Li s 1 -1.120272 1 Li s + 90 0.919179 6 Li s 2 0.909855 1 Li s + 112 -0.805648 6 Li dxx 117 -0.805878 6 Li dzz + 24 -0.775136 1 Li dxx 29 -0.775079 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.534721D+00 + MO Center= 7.1D-02, 2.1D+00, 8.3D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.178044 6 Li s 42 1.172075 3 H s + 149 -1.171271 8 H s 14 1.129967 1 Li s + 148 -1.104386 8 H s 41 1.097172 3 H s + 47 0.913859 3 H px 154 0.917272 8 H px + 49 0.899817 3 H pz 156 0.903701 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.787723D+00 + Vector 1 Occ=1.000000D+00 E=-1.787722D+00 MO Center= -1.7D+00, 6.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587171 7 Li s 119 0.436214 7 Li s + 123 0.083820 7 Li s 144 -0.036811 7 Li dyy + 141 -0.036358 7 Li dxx 146 -0.036481 7 Li dzz + 73 0.029484 5 Li s 127 0.027520 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787565D+00 + Vector 2 Occ=1.000000D+00 E=-1.787564D+00 MO Center= 1.7D+00, 6.8D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587169 5 Li s 61 0.436205 5 Li s + 65 0.083820 5 Li s 86 -0.036876 5 Li dyy + 83 -0.036429 5 Li dxx 88 -0.036438 5 Li dzz + 131 0.029492 7 Li s 69 0.027565 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764946D+00 + Vector 3 Occ=1.000000D+00 E=-1.764945D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.583925 6 Li s 90 0.431358 6 Li s + 89 0.583912 6 Li s 90 0.431348 6 Li s + 94 0.101507 6 Li s 1 0.062634 1 Li s + 2 0.046625 1 Li s 112 -0.044141 6 Li dxx + 117 -0.044085 6 Li dzz 115 -0.043031 6 Li dyy + 98 0.030107 6 Li s Vector 4 Occ=1.000000D+00 E=-1.764483D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.583970 1 Li s 2 0.431158 1 Li s + 1 0.583957 1 Li s 2 0.431148 1 Li s + 6 0.101615 1 Li s 89 -0.062796 6 Li s + 90 -0.046033 6 Li s 24 -0.045123 1 Li dxx + 29 -0.045073 1 Li dzz 27 -0.043189 1 Li dyy + 10 0.031661 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.104141D-01 + Vector 5 Occ=1.000000D+00 E=-4.104140D-01 MO Center= 7.0D-02, 2.1D+00, 8.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.244069 3 H s 148 0.242258 8 H s - 42 0.192285 3 H s 149 0.191488 8 H s - 40 0.176759 3 H s 147 0.176549 8 H s + 41 0.244068 3 H s 148 0.242258 8 H s + 42 0.192280 3 H s 149 0.191484 8 H s + 40 0.176754 3 H s 147 0.176544 8 H s + 14 -0.089568 1 Li s 73 0.088651 5 Li s + 131 0.088096 7 Li s 102 -0.082857 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.871991D-01 + Vector 6 Occ=1.000000D+00 E=-2.871987D-01 MO Center= -1.7D-02, -1.0D+00, -1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.259452 2 H s 52 0.258263 4 H s - 6 0.178518 1 Li s 94 0.177454 6 Li s - 31 0.174795 2 H s 51 0.174266 4 H s + 32 0.259445 2 H s 52 0.258259 4 H s + 6 0.178515 1 Li s 94 0.177451 6 Li s + 31 0.174796 2 H s 51 0.174268 4 H s + 65 0.126595 5 Li s 123 0.126530 7 Li s + 30 0.116973 2 H s 50 0.116657 4 H s - Vector 7 Occ=1.000000D+00 E=-2.574989D-01 + Vector 7 Occ=1.000000D+00 E=-2.574973D-01 MO Center= -1.1D-02, -1.0D+00, -2.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.307103 2 H s 52 -0.307294 4 H s - 31 0.197123 2 H s 51 -0.197546 4 H s - 65 -0.158268 5 Li s 123 0.157790 7 Li s + 32 0.307105 2 H s 52 -0.307296 4 H s + 31 0.197124 2 H s 51 -0.197546 4 H s + 65 -0.158267 5 Li s 123 0.157790 7 Li s + 30 0.128089 2 H s 50 -0.128396 4 H s + 61 0.062307 5 Li s 119 -0.062100 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.596200D-01 + Vector 8 Occ=0.000000D+00 E=-1.596175D-01 MO Center= -2.6D-01, 1.6D+00, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.521244 7 Li s 69 -0.471506 5 Li s - 123 0.333011 7 Li s 65 -0.299227 5 Li s - 125 0.182498 7 Li py 67 -0.169237 5 Li py + 127 0.521054 7 Li s 69 -0.471367 5 Li s + 123 0.333013 7 Li s 65 -0.299246 5 Li s + 125 0.182486 7 Li py 67 -0.169233 5 Li py + 131 0.140340 7 Li s 73 -0.137445 5 Li s + 126 0.116207 7 Li pz 124 -0.113318 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.584377D-01 + Vector 9 Occ=0.000000D+00 E=-1.584352D-01 MO Center= 2.2D-01, 1.5D+00, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.476059 5 Li s 127 0.419235 7 Li s - 65 0.308979 5 Li s 123 0.273809 7 Li s + 69 0.475790 5 Li s 127 0.419017 7 Li s + 65 0.308981 5 Li s 123 0.273828 7 Li s + 67 0.136393 5 Li py 68 -0.119003 5 Li pz + 125 0.115393 7 Li py 66 0.112667 5 Li px + 124 -0.106165 7 Li px 126 0.103478 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.448469D-01 + Vector 10 Occ=0.000000D+00 E=-1.448475D-01 MO Center= 1.0D-01, -7.8D-01, 9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.372132 3 H s 150 -0.368125 8 H s - 98 -0.347017 6 Li s 10 0.312593 1 Li s - 94 -0.267358 6 Li s 6 0.265366 1 Li s - 102 -0.200698 6 Li s 14 0.171561 1 Li s + 43 0.372152 3 H s 150 -0.368128 8 H s + 98 -0.346481 6 Li s 10 0.312179 1 Li s + 94 -0.267386 6 Li s 6 0.265395 1 Li s + 102 -0.205317 6 Li s 14 0.176098 1 Li s + 114 -0.092152 6 Li dxz 26 0.090154 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.348772D-01 + Vector 11 Occ=0.000000D+00 E=-1.348768D-01 MO Center= -1.1D-01, -2.4D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.465208 6 Li s 33 -0.451658 2 H s - 53 -0.451208 4 H s 10 0.447233 1 Li s - 14 0.259744 1 Li s 102 0.253898 6 Li s - 6 0.215702 1 Li s 73 -0.199853 5 Li s - 94 0.200158 6 Li s 131 -0.199505 7 Li s + 98 0.464508 6 Li s 33 -0.451661 2 H s + 53 -0.451211 4 H s 10 0.446556 1 Li s + 14 0.261285 1 Li s 102 0.256354 6 Li s + 6 0.215787 1 Li s 73 -0.202103 5 Li s + 131 -0.201686 7 Li s 94 0.200263 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.104524D-01 + Vector 12 Occ=0.000000D+00 E=-1.104500D-01 MO Center= 3.0D-02, 1.0D-01, 4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.196322 3 H s 150 -1.196779 8 H s - 98 1.003509 6 Li s 10 -0.992541 1 Li s - 14 -0.521936 1 Li s 102 0.465978 6 Li s - 70 -0.211429 5 Li px 130 -0.210749 7 Li pz - 128 -0.204927 7 Li px 72 -0.199094 5 Li pz + 43 1.196170 3 H s 150 -1.196669 8 H s + 98 1.003025 6 Li s 10 -0.992348 1 Li s + 14 -0.516951 1 Li s 102 0.462558 6 Li s + 70 -0.211585 5 Li px 130 -0.210901 7 Li pz + 128 -0.205014 7 Li px 72 -0.199177 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.053644D-01 - MO Center= -9.0D-04, 2.2D-01, -7.9D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.053600D-01 + MO Center= -8.7D-04, 2.2D-01, -7.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.359726 5 Li pz 128 -0.361401 7 Li px - 70 0.326362 5 Li px 130 -0.321983 7 Li pz + 72 0.359986 5 Li pz 128 -0.361706 7 Li px + 70 0.326624 5 Li px 130 -0.322191 7 Li pz + 99 0.137570 6 Li px 101 -0.136232 6 Li pz + 13 0.135325 1 Li pz 11 -0.134310 1 Li px + 68 0.092925 5 Li pz 124 -0.092756 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.050032D-01 + Vector 14 Occ=0.000000D+00 E=-1.049933D-01 MO Center= -2.9D-02, -1.3D+00, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.338752 6 Li py 12 0.315999 1 Li py - 43 -0.256732 3 H s 127 0.226621 7 Li s - 69 0.223144 5 Li s 70 -0.202311 5 Li px - 130 -0.202209 7 Li pz 150 -0.190190 8 H s - 11 -0.186759 1 Li px 13 -0.184651 1 Li pz + 100 0.339991 6 Li py 12 0.317184 1 Li py + 43 -0.256867 3 H s 127 0.224914 7 Li s + 69 0.221450 5 Li s 70 -0.202133 5 Li px + 130 -0.202101 7 Li pz 150 -0.190301 8 H s + 11 -0.187144 1 Li px 13 -0.184994 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.509311D-02 - MO Center= -2.8D-01, 1.5D+00, 3.3D-01, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.507977D-02 + MO Center= -2.7D-01, 1.5D+00, 3.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.818747 5 Li s 14 0.773384 1 Li s - 131 -0.729107 7 Li s 102 0.669924 6 Li s - 129 -0.656072 7 Li py 33 -0.619520 2 H s - 71 -0.577216 5 Li py 53 -0.524979 4 H s - 69 0.395629 5 Li s 127 0.344903 7 Li s + 73 -0.827564 5 Li s 14 0.781271 1 Li s + 131 -0.734992 7 Li s 102 0.676469 6 Li s + 129 -0.657396 7 Li py 33 -0.621114 2 H s + 71 -0.579098 5 Li py 53 -0.527170 4 H s + 69 0.394580 5 Li s 127 0.344251 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.471739D-02 - MO Center= 3.1D-01, -6.1D-01, -3.0D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.470093D-02 + MO Center= 3.1D-01, -6.0D-01, -3.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.649113 4 H s 131 0.639228 7 Li s - 33 -0.559439 2 H s 71 0.535447 5 Li py - 73 -0.512275 5 Li s 129 -0.443894 7 Li py - 72 0.390907 5 Li pz 70 -0.371591 5 Li px - 127 -0.363621 7 Li s 128 -0.348295 7 Li px + 131 0.663755 7 Li s 53 0.651086 4 H s + 33 -0.562023 2 H s 71 0.536329 5 Li py + 73 -0.536937 5 Li s 129 -0.445495 7 Li py + 72 0.391525 5 Li pz 70 -0.372147 5 Li px + 127 -0.364168 7 Li s 128 -0.349063 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.565626D-02 - MO Center= 6.5D-02, 1.4D+00, 7.6D-02, r^2= 3.2D+01 + Vector 17 Occ=0.000000D+00 E=-7.559722D-02 + MO Center= 6.6D-02, 1.4D+00, 7.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.278067 5 Li s 131 -4.278992 7 Li s - 14 4.008869 1 Li s 102 3.268045 6 Li s - 10 1.069663 1 Li s 98 1.029273 6 Li s - 75 0.688771 5 Li py 133 0.680981 7 Li py - 134 0.656349 7 Li pz 74 0.640400 5 Li px + 73 -4.249163 5 Li s 131 -4.250337 7 Li s + 14 3.978908 1 Li s 102 3.244340 6 Li s + 10 1.072531 1 Li s 98 1.033061 6 Li s + 75 0.687440 5 Li py 133 0.679611 7 Li py + 134 0.654826 7 Li pz 74 0.638800 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.113203D-02 - MO Center= -1.9D-02, -1.1D+00, -3.2D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.108772D-02 + MO Center= -2.0D-02, -1.0D+00, -3.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.952190 5 Li s 131 -0.916204 7 Li s - 13 -0.604153 1 Li pz 101 -0.601425 6 Li pz - 11 0.594691 1 Li px 99 0.593276 6 Li px - 33 0.525132 2 H s 53 -0.523180 4 H s - 72 0.493433 5 Li pz 128 -0.481822 7 Li px + 73 0.988412 5 Li s 131 -0.952771 7 Li s + 13 -0.608578 1 Li pz 101 -0.605742 6 Li pz + 11 0.599046 1 Li px 99 0.597534 6 Li px + 33 0.534040 2 H s 53 -0.532025 4 H s + 72 0.494324 5 Li pz 128 -0.482733 7 Li px - Vector 19 Occ=0.000000D+00 E=-6.563477D-02 - MO Center= -4.9D-04, -6.4D-02, 1.0D-03, r^2= 3.7D+01 + Vector 19 Occ=0.000000D+00 E=-6.554508D-02 + MO Center= -3.3D-03, -3.8D-02, -1.4D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.153047 8 H s 43 2.002887 3 H s - 98 -1.216303 6 Li s 10 1.157950 1 Li s - 128 0.711795 7 Li px 100 -0.701889 6 Li py - 72 0.696800 5 Li pz 12 0.682638 1 Li py - 70 0.643029 5 Li px 130 0.632451 7 Li pz + 150 -2.180211 8 H s 43 2.030104 3 H s + 98 -1.226943 6 Li s 10 1.166229 1 Li s + 128 0.718183 7 Li px 100 -0.708230 6 Li py + 72 0.703048 5 Li pz 12 0.688154 1 Li py + 70 0.649645 5 Li px 130 0.639071 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.149487D-02 - MO Center= -5.5D-02, -3.2D+00, -7.4D-02, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.128705D-02 + MO Center= -5.4D-02, -3.1D+00, -7.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.443604 6 Li s 14 4.404719 1 Li s - 73 -3.913551 5 Li s 131 -3.894404 7 Li s - 33 -1.451408 2 H s 53 -1.447118 4 H s - 69 0.810560 5 Li s 127 0.810770 7 Li s - 43 -0.735441 3 H s 104 0.622189 6 Li py + 102 4.706258 6 Li s 14 4.660224 1 Li s + 73 -4.170700 5 Li s 131 -4.147421 7 Li s + 33 -1.489273 2 H s 53 -1.484912 4 H s + 69 0.834544 5 Li s 127 0.834753 7 Li s + 43 -0.744009 3 H s 104 0.689454 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.031211D-02 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.025758D-02 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.167989 6 Li pz 103 1.154055 6 Li px - 17 1.104020 1 Li pz 15 -1.088702 1 Li px - 101 -1.093605 6 Li pz 99 1.078799 6 Li px - 13 1.058774 1 Li pz 11 -1.046433 1 Li px - 128 0.710567 7 Li px 72 -0.704335 5 Li pz + 105 1.146551 6 Li pz 103 -1.133639 6 Li px + 101 1.100156 6 Li pz 99 -1.085549 6 Li px + 17 -1.079899 1 Li pz 13 -1.064609 1 Li pz + 15 1.064628 1 Li px 11 1.052349 1 Li px + 128 -0.714740 7 Li px 72 0.708933 5 Li pz - Vector 22 Occ=0.000000D+00 E=-5.771610D-02 - MO Center= -1.2D-02, -2.7D-01, -1.3D-02, r^2= 2.5D+01 + Vector 22 Occ=0.000000D+00 E=-5.768038D-02 + MO Center= -1.3D-02, -3.1D-01, -1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.199117 6 Li s 14 -7.048379 1 Li s - 150 4.181136 8 H s 43 -4.103586 3 H s - 103 -1.261179 6 Li px 105 -1.242446 6 Li pz - 15 -1.163895 1 Li px 17 -1.147292 1 Li pz - 12 0.835634 1 Li py 100 -0.755125 6 Li py + 102 8.245413 6 Li s 14 -7.118349 1 Li s + 150 4.159920 8 H s 43 -4.085964 3 H s + 103 -1.281774 6 Li px 105 -1.262461 6 Li pz + 15 -1.185537 1 Li px 17 -1.167149 1 Li pz + 12 0.862945 1 Li py 100 -0.783866 6 Li py - Vector 23 Occ=0.000000D+00 E=-5.741982D-02 - MO Center= -1.5D-01, 3.2D+00, -4.1D-02, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.699188D-02 + MO Center= -1.3D-01, 3.1D+00, -2.3D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.519811 5 Li s 131 -1.478052 7 Li s - 133 -0.390671 7 Li py 75 0.383060 5 Li py - 65 -0.326376 5 Li s 123 0.327495 7 Li s - 129 -0.324609 7 Li py 71 0.319612 5 Li py - 127 0.301772 7 Li s 69 -0.288924 5 Li s + 73 2.160106 5 Li s 131 -2.088766 7 Li s + 15 -0.343577 1 Li px 129 -0.337426 7 Li py + 65 -0.332052 5 Li s 123 0.332420 7 Li s + 71 0.330720 5 Li py 127 0.330758 7 Li s + 53 0.316290 4 H s 33 -0.312070 2 H s - Vector 24 Occ=0.000000D+00 E=-5.710183D-02 - MO Center= 3.7D-02, 9.9D-02, 4.0D-02, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.691519D-02 + MO Center= 2.5D-02, 1.5D-01, 3.7D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.003029 6 Li py 10 0.973330 1 Li s - 16 -0.924291 1 Li py 98 -0.871797 6 Li s - 100 0.658817 6 Li py 12 -0.631714 1 Li py - 11 0.576362 1 Li px 13 0.577006 1 Li pz - 99 0.566962 6 Li px 101 0.555163 6 Li pz + 10 1.008381 1 Li s 104 1.007802 6 Li py + 16 -0.913292 1 Li py 98 -0.893816 6 Li s + 100 0.641104 6 Li py 12 -0.609103 1 Li py + 13 0.590043 1 Li pz 11 0.571087 1 Li px + 99 0.566216 6 Li px 101 0.557512 6 Li pz - Vector 25 Occ=0.000000D+00 E=-5.447525D-02 - MO Center= 9.6D-02, 1.8D+00, 2.3D-02, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.395042D-02 + MO Center= 9.0D-02, 1.7D+00, 1.3D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.655984 1 Li s 73 -5.787237 5 Li s - 131 -5.810141 7 Li s 102 5.694450 6 Li s - 10 1.827740 1 Li s 98 1.703365 6 Li s - 134 1.308272 7 Li pz 74 1.282588 5 Li px - 76 -1.262693 5 Li pz 132 -1.247022 7 Li px + 14 6.236578 1 Li s 131 -5.425428 7 Li s + 73 -5.380316 5 Li s 102 5.313001 6 Li s + 10 1.889319 1 Li s 98 1.764613 6 Li s + 134 1.239289 7 Li pz 74 1.212853 5 Li px + 76 -1.185109 5 Li pz 132 -1.173546 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.674044D-02 - MO Center= 1.8D-01, -3.1D+00, 1.6D-01, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.625537D-02 + MO Center= 1.3D-01, -3.1D+00, 1.1D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.470424 6 Li s 14 5.271856 1 Li s - 73 -5.295245 5 Li s 131 -5.291897 7 Li s - 33 -1.984261 2 H s 53 -1.982611 4 H s - 104 1.726040 6 Li py 16 1.682385 1 Li py - 98 1.563694 6 Li s 10 1.423363 1 Li s + 14 5.335262 1 Li s 73 -5.210936 5 Li s + 102 5.227543 6 Li s 131 -5.207342 7 Li s + 33 -2.032598 2 H s 53 -2.031147 4 H s + 16 1.693013 1 Li py 104 1.698986 6 Li py + 98 1.653475 6 Li s 10 1.482538 1 Li s - Vector 27 Occ=0.000000D+00 E=-4.591468D-02 - MO Center= -1.2D-01, 1.7D-01, -1.1D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.563755D-02 + MO Center= -1.2D-01, 1.5D-01, -1.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.800240 7 Li px 76 0.793908 5 Li pz - 74 0.612102 5 Li px 134 -0.607420 7 Li pz - 73 0.477446 5 Li s 131 -0.468636 7 Li s - 15 -0.433742 1 Li px 17 0.424397 1 Li pz - 103 0.333804 6 Li px 105 -0.316257 6 Li pz + 76 0.770773 5 Li pz 132 -0.769057 7 Li px + 134 -0.603333 7 Li pz 74 0.599081 5 Li px + 73 0.486102 5 Li s 15 -0.456144 1 Li px + 17 0.438312 1 Li pz 131 -0.391326 7 Li s + 103 0.357030 6 Li px 105 -0.333840 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.553575D-02 - MO Center= -1.5D-01, 1.0D-02, -1.5D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.490722D-02 + MO Center= -1.5D-01, 1.3D-02, -1.5D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.744534 6 Li s 73 -5.313173 5 Li s - 131 -5.272432 7 Li s 14 5.225593 1 Li s - 16 1.733218 1 Li py 104 1.715730 6 Li py - 33 -0.500204 2 H s 53 -0.495819 4 H s - 76 -0.473790 5 Li pz 150 -0.460749 8 H s + 102 5.868820 6 Li s 73 -5.355895 5 Li s + 131 -5.308860 7 Li s 14 5.172140 1 Li s + 16 1.695105 1 Li py 104 1.686072 6 Li py + 76 -0.477372 5 Li pz 132 -0.462522 7 Li px + 150 -0.442904 8 H s 134 0.408076 7 Li pz - Vector 29 Occ=0.000000D+00 E=-4.241730D-02 - MO Center= -3.0D-01, -1.2D+00, -3.1D-01, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.178471D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.905093 6 Li s 76 -0.880320 5 Li pz - 132 -0.883424 7 Li px 15 0.793988 1 Li px - 17 0.773974 1 Li pz 74 -0.755468 5 Li px - 134 -0.747510 7 Li pz 150 -0.734616 8 H s - 14 -0.657890 1 Li s 43 0.660448 3 H s + 102 2.632775 6 Li s 14 -1.385210 1 Li s + 132 -0.896346 7 Li px 76 -0.888014 5 Li pz + 74 -0.768666 5 Li px 134 -0.756209 7 Li pz + 150 -0.731962 8 H s 43 0.660514 3 H s + 15 0.654538 1 Li px 17 0.639891 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.042074D-02 - MO Center= -2.7D-02, -1.9D+00, 2.1D-02, r^2= 6.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.996881D-02 + MO Center= -2.5D-02, -1.7D+00, -1.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.907045 5 Li s 131 -16.495751 7 Li s - 69 3.411238 5 Li s 127 -3.398956 7 Li s - 74 -2.791215 5 Li px 134 2.781810 7 Li pz - 33 2.730907 2 H s 76 2.721842 5 Li pz - 53 -2.701968 4 H s 132 -2.641227 7 Li px + 73 17.310472 5 Li s 131 -17.034945 7 Li s + 69 4.044923 5 Li s 127 -4.032488 7 Li s + 33 2.950772 2 H s 53 -2.931721 4 H s + 74 -2.702002 5 Li px 134 2.710824 7 Li pz + 76 2.612640 5 Li pz 132 -2.549407 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.958080D-02 - MO Center= 1.3D-01, 7.4D-01, 1.2D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.886585D-02 + MO Center= 3.8D-02, 8.3D-01, 2.2D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.288774 1 Li s 131 -16.336141 7 Li s - 73 -15.915484 5 Li s 102 15.322768 6 Li s - 133 3.488922 7 Li py 75 3.447187 5 Li py - 104 2.548915 6 Li py 16 2.523179 1 Li py - 134 2.103000 7 Li pz 74 1.991638 5 Li px + 14 16.957355 1 Li s 131 -15.904539 7 Li s + 73 -15.513917 5 Li s 102 14.820868 6 Li s + 133 3.452938 7 Li py 75 3.364138 5 Li py + 16 2.444114 1 Li py 104 2.456249 6 Li py + 134 2.034062 7 Li pz 74 1.954427 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.899758D-02 - MO Center= 1.4D-02, -3.4D-01, -3.7D-02, r^2= 5.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.864383D-02 + MO Center= 1.0D-01, -4.9D-01, -1.0D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.211410 5 Li s 131 -7.988511 7 Li s - 69 3.369583 5 Li s 127 -3.361559 7 Li s - 75 -2.693388 5 Li py 133 2.648376 7 Li py - 15 -1.695019 1 Li px 17 1.696386 1 Li pz - 105 1.559349 6 Li pz 103 -1.517614 6 Li px + 73 5.322696 5 Li s 131 -4.722160 7 Li s + 69 2.735326 5 Li s 127 -2.716544 7 Li s + 75 -2.372654 5 Li py 133 2.248830 7 Li py + 15 -1.277401 1 Li px 17 1.234689 1 Li pz + 105 1.149060 6 Li pz 103 -1.080643 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.791346D-02 - MO Center= 4.7D-02, -3.5D-01, 4.8D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.712039D-02 + MO Center= 3.0D-02, -3.7D-01, 3.1D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.373282 6 Li s 14 52.041869 1 Li s - 103 7.621169 6 Li px 15 7.497920 1 Li px - 105 7.477135 6 Li pz 17 7.408065 1 Li pz - 104 -4.969927 6 Li py 16 4.292738 1 Li py - 132 2.827463 7 Li px 76 2.799389 5 Li pz + 102 -52.571607 6 Li s 14 51.537066 1 Li s + 103 7.448261 6 Li px 15 7.360127 1 Li px + 17 7.273492 1 Li pz 105 7.304028 6 Li pz + 104 -5.027538 6 Li py 16 4.425013 1 Li py + 132 2.846115 7 Li px 76 2.809863 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.456265D-02 - MO Center= 2.3D-01, -1.7D+00, 2.3D-01, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.389770D-02 + MO Center= 1.4D-01, -1.7D+00, 1.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.573397 6 Li pz 103 2.490906 6 Li px - 134 2.159553 7 Li pz 74 -2.127963 5 Li px - 69 2.039350 5 Li s 127 -2.044074 7 Li s - 75 1.875911 5 Li py 133 -1.872339 7 Li py - 17 -1.487121 1 Li pz 15 1.456470 1 Li px + 73 5.344238 5 Li s 131 -5.202144 7 Li s + 105 3.013179 6 Li pz 103 -2.944101 6 Li px + 75 -2.785421 5 Li py 133 2.774807 7 Li py + 69 -2.400147 5 Li s 127 2.408885 7 Li s + 17 2.239161 1 Li pz 15 -2.215901 1 Li px - Vector 35 Occ=0.000000D+00 E=-2.422059D-02 - MO Center= -1.4D-02, -1.5D+00, -8.7D-03, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.318516D-02 + MO Center= -2.1D-02, -1.5D+00, 4.4D-03, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.855317 1 Li s 102 -15.455629 6 Li s - 15 4.766355 1 Li px 105 4.703608 6 Li pz - 103 4.627412 6 Li px 17 4.566930 1 Li pz - 16 -3.677998 1 Li py 104 3.533168 6 Li py - 132 -1.891435 7 Li px 134 -1.749413 7 Li pz + 14 17.754700 1 Li s 102 -17.367227 6 Li s + 15 5.151432 1 Li px 105 5.054824 6 Li pz + 103 4.803141 6 Li px 17 4.715245 1 Li pz + 16 -3.505440 1 Li py 104 3.342625 6 Li py + 132 -1.843702 7 Li px 134 -1.744085 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.394615D-02 - MO Center= 4.2D-03, 3.2D+00, 6.8D-02, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.294903D-02 + MO Center= -2.7D-02, -3.5D-01, -6.6D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.011283 7 Li s 73 25.867042 5 Li s - 75 -4.899092 5 Li py 133 4.875427 7 Li py - 134 4.461308 7 Li pz 74 -4.329622 5 Li px - 76 4.148407 5 Li pz 132 -4.124801 7 Li px - 17 3.425238 1 Li pz 15 -3.393944 1 Li px + 17 -5.137444 1 Li pz 15 4.719038 1 Li px + 103 -4.021885 6 Li px 105 3.734144 6 Li pz + 74 3.501769 5 Li px 134 -3.320203 7 Li pz + 73 -2.984595 5 Li s 131 2.942570 7 Li s + 76 2.752343 5 Li pz 132 -2.672170 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.362579D-02 - MO Center= -3.0D-01, -4.1D-01, -3.1D-01, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.239659D-02 + MO Center= -1.8D-01, 3.3D+00, -7.9D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.695483 1 Li pz 15 4.519498 1 Li px - 103 -4.240596 6 Li px 105 4.179611 6 Li pz - 76 3.369733 5 Li pz 132 -3.368856 7 Li px - 74 2.812644 5 Li px 134 -2.682192 7 Li pz - 13 0.962055 1 Li pz 11 -0.945376 1 Li px + 131 -25.631498 7 Li s 73 25.220031 5 Li s + 76 4.784738 5 Li pz 132 -4.792663 7 Li px + 75 -4.423921 5 Li py 133 4.433072 7 Li py + 134 4.413502 7 Li pz 74 -4.226882 5 Li px + 103 -3.213815 6 Li px 105 3.175915 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.165004D-02 - MO Center= -7.9D-02, 2.8D-01, -1.2D-01, r^2= 7.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.094837D-02 + MO Center= -5.1D-02, 4.0D-01, -1.1D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.534294 1 Li s 73 -23.398038 5 Li s - 131 -23.119034 7 Li s 102 21.078846 6 Li s - 16 5.049917 1 Li py 104 4.566770 6 Li py - 134 3.693900 7 Li pz 74 3.672290 5 Li px - 76 -3.400351 5 Li pz 132 -3.288556 7 Li px + 14 25.903807 1 Li s 73 -24.072805 5 Li s + 131 -23.549605 7 Li s 102 21.774458 6 Li s + 16 5.090467 1 Li py 104 4.664733 6 Li py + 74 3.676840 5 Li px 134 3.651675 7 Li pz + 76 -3.432843 5 Li pz 132 -3.279000 7 Li px - Vector 39 Occ=0.000000D+00 E=-1.837110D-02 - MO Center= -2.5D-02, 4.5D-01, -2.7D-02, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.762768D-02 + MO Center= -2.3D-02, 2.0D-01, -3.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.982021 1 Li s 69 -5.400565 5 Li s - 127 -5.373274 7 Li s 131 -5.101365 7 Li s - 73 -5.072779 5 Li s 10 4.500187 1 Li s - 98 3.594992 6 Li s 102 2.876528 6 Li s - 12 2.226303 1 Li py 130 2.198975 7 Li pz + 69 5.320365 5 Li s 127 5.289254 7 Li s + 10 -4.781696 1 Li s 14 -4.358829 1 Li s + 98 -3.885959 6 Li s 131 2.519052 7 Li s + 73 2.445724 5 Li s 12 -2.285980 1 Li py + 130 -2.188556 7 Li pz 70 -2.155850 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.381807D-02 - MO Center= 2.4D-02, -1.7D+00, 4.9D-03, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.313608D-02 + MO Center= 2.8D-02, -1.6D+00, 3.8D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.320886 1 Li s 73 -3.795024 5 Li s - 102 3.704907 6 Li s 131 -3.697378 7 Li s - 98 2.691098 6 Li s 10 2.119875 1 Li s - 100 1.705829 6 Li py 12 1.583259 1 Li py - 69 -1.365087 5 Li s 127 -1.368598 7 Li s + 14 3.726963 1 Li s 102 3.671389 6 Li s + 73 -3.479301 5 Li s 131 -3.355767 7 Li s + 98 2.645650 6 Li s 10 1.900365 1 Li s + 100 1.626487 6 Li py 12 1.481959 1 Li py + 69 -1.180733 5 Li s 127 -1.186465 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.124524D-02 - MO Center= 5.3D-03, -3.1D-01, 1.7D-03, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.108972D-02 + MO Center= 9.1D-04, -2.9D-01, -2.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -42.289428 6 Li s 14 42.065121 1 Li s - 10 11.184258 1 Li s 98 -11.180102 6 Li s - 103 5.865861 6 Li px 15 5.770865 1 Li px - 105 5.747899 6 Li pz 17 5.696407 1 Li pz - 104 -3.981054 6 Li py 11 3.943393 1 Li px + 102 -42.072334 6 Li s 14 41.837835 1 Li s + 10 11.176179 1 Li s 98 -11.172256 6 Li s + 103 5.814647 6 Li px 15 5.711954 1 Li px + 105 5.696498 6 Li pz 17 5.638799 1 Li pz + 104 -4.017781 6 Li py 11 3.941426 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.887369D-03 - MO Center= -5.4D-02, -5.0D-01, -5.4D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.455516D-03 + MO Center= -4.4D-02, -5.4D-01, -4.5D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.498385 6 Li s 33 -3.116144 2 H s - 53 -3.117297 4 H s 10 2.765523 1 Li s - 14 -1.986490 1 Li s 43 1.650477 3 H s - 102 1.482457 6 Li s 15 -1.408638 1 Li px - 17 -1.388763 1 Li pz 99 -1.259312 6 Li px + 98 -3.491539 6 Li s 33 3.180580 2 H s + 53 3.181765 4 H s 10 -2.815685 1 Li s + 14 1.989528 1 Li s 43 -1.656226 3 H s + 15 1.412571 1 Li px 17 1.392828 1 Li pz + 99 1.243752 6 Li px 150 -1.246568 8 H s - Vector 43 Occ=0.000000D+00 E= 3.269409D-03 - MO Center= 8.6D-02, -5.1D-01, 8.4D-02, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.478707D-03 + MO Center= 9.4D-02, -5.1D-01, 9.2D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.835275 5 Li s 131 -2.783734 7 Li s - 17 1.207873 1 Li pz 15 -1.181802 1 Li px - 101 0.888111 6 Li pz 99 -0.879376 6 Li px - 76 0.773464 5 Li pz 132 -0.763066 7 Li px - 70 -0.710204 5 Li px 130 0.704431 7 Li pz + 73 2.999183 5 Li s 131 -2.949395 7 Li s + 17 1.225874 1 Li pz 15 -1.199617 1 Li px + 101 0.898111 6 Li pz 99 -0.889436 6 Li px + 76 0.802180 5 Li pz 132 -0.791528 7 Li px + 70 -0.717746 5 Li px 130 0.712951 7 Li pz - Vector 44 Occ=0.000000D+00 E= 5.098259D-03 - MO Center= -1.8D-01, -2.1D-01, -1.8D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.261384D-03 + MO Center= -1.9D-01, -2.2D-01, -1.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.398100 5 Li s 131 -18.220565 7 Li s - 33 -4.562707 2 H s 53 4.569706 4 H s - 134 2.941051 7 Li pz 74 -2.913523 5 Li px - 76 2.797357 5 Li pz 132 -2.738604 7 Li px - 105 2.056992 6 Li pz 103 -2.018283 6 Li px + 73 18.207583 5 Li s 131 -18.041570 7 Li s + 33 -4.567007 2 H s 53 4.571941 4 H s + 134 2.908165 7 Li pz 74 -2.880124 5 Li px + 76 2.755736 5 Li pz 132 -2.699464 7 Li px + 105 2.048295 6 Li pz 103 -2.010815 6 Li px - Vector 45 Occ=0.000000D+00 E= 6.475240D-03 - MO Center= -7.7D-02, 1.1D+00, -8.3D-02, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 6.921891D-03 + MO Center= -7.8D-02, 1.1D+00, -8.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.229743 7 Li s 14 11.027646 1 Li s - 73 -11.049676 5 Li s 102 10.310804 6 Li s - 75 2.732980 5 Li py 133 2.723126 7 Li py - 43 2.338218 3 H s 150 2.053388 8 H s - 71 -1.712919 5 Li py 129 -1.707968 7 Li py + 131 -11.446854 7 Li s 14 11.339166 1 Li s + 73 -11.294208 5 Li s 102 10.482394 6 Li s + 75 2.790109 5 Li py 133 2.776224 7 Li py + 43 2.324028 3 H s 150 2.042645 8 H s + 132 -1.754940 7 Li px 76 -1.733320 5 Li pz - Vector 46 Occ=0.000000D+00 E= 1.265449D-02 - MO Center= -1.5D-01, -4.0D-01, -1.3D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.282565D-02 + MO Center= -1.3D-01, -2.9D-01, -1.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.380623 6 Li s 73 -11.615682 5 Li s - 131 -11.446708 7 Li s 14 9.927970 1 Li s - 69 -7.968442 5 Li s 127 -7.995538 7 Li s - 104 2.946221 6 Li py 16 2.561688 1 Li py - 98 2.401924 6 Li s 150 2.258363 8 H s + 102 15.312259 6 Li s 73 -12.700472 5 Li s + 131 -12.513334 7 Li s 14 12.302522 1 Li s + 69 -8.653558 5 Li s 127 -8.677837 7 Li s + 104 3.096148 6 Li py 16 2.880415 1 Li py + 150 2.393747 8 H s 43 2.354739 3 H s - Vector 47 Occ=0.000000D+00 E= 1.304209D-02 - MO Center= 1.3D-01, -7.3D-01, 1.2D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.338350D-02 + MO Center= 1.1D-01, -8.4D-01, 1.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.677141 1 Li s 73 -7.183778 5 Li s - 131 -7.096821 7 Li s 69 -4.333743 5 Li s - 127 -4.323456 7 Li s 10 4.139321 1 Li s - 98 -2.389444 6 Li s 11 2.316988 1 Li px - 13 2.285692 1 Li pz 16 2.006572 1 Li py + 14 11.320835 1 Li s 73 -4.986971 5 Li s + 131 -4.923252 7 Li s 10 4.062101 1 Li s + 69 -2.844362 5 Li s 127 -2.823927 7 Li s + 98 -2.789881 6 Li s 11 2.278671 1 Li px + 13 2.244685 1 Li pz 99 1.691444 6 Li px - Vector 48 Occ=0.000000D+00 E= 1.365785D-02 - MO Center= -1.1D-02, 8.0D-01, 1.8D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 1.389776D-02 + MO Center= -1.2D-02, 8.0D-01, 1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.897937 5 Li s 131 -3.881613 7 Li s - 69 2.517719 5 Li s 127 -2.448158 7 Li s - 133 1.963891 7 Li py 75 -1.950067 5 Li py - 72 1.777633 5 Li pz 130 1.781499 7 Li pz - 70 -1.767288 5 Li px 128 -1.740288 7 Li px + 73 3.657757 5 Li s 131 -3.657461 7 Li s + 69 2.528658 5 Li s 127 -2.469019 7 Li s + 133 1.952753 7 Li py 75 -1.936124 5 Li py + 72 1.772016 5 Li pz 130 1.776831 7 Li pz + 70 -1.761156 5 Li px 128 -1.738126 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.222757D-02 - MO Center= -1.2D-01, -3.7D-01, 4.8D-02, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.241713D-02 + MO Center= -1.2D-01, -3.7D-01, 5.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.055495 7 Li s 73 24.332014 5 Li s - 133 3.767834 7 Li py 127 3.743083 7 Li s - 75 -3.683345 5 Li py 134 3.648156 7 Li pz - 69 -3.622302 5 Li s 74 -3.488117 5 Li px - 132 -3.450450 7 Li px 76 3.405481 5 Li pz + 131 -25.393652 7 Li s 73 24.625436 5 Li s + 133 3.823924 7 Li py 75 -3.731909 5 Li py + 127 3.735222 7 Li s 134 3.698413 7 Li pz + 69 -3.612116 5 Li s 74 -3.532071 5 Li px + 132 -3.497113 7 Li px 76 3.447651 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.284259D-02 - MO Center= 5.4D-02, -9.3D-01, -1.4D-01, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 2.299370D-02 + MO Center= 5.9D-02, -9.5D-01, -1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.026702 5 Li s 102 -10.644752 6 Li s - 14 -9.863254 1 Li s 131 9.312334 7 Li s - 98 5.651145 6 Li s 10 5.165384 1 Li s - 53 -5.176102 4 H s 33 -5.039312 2 H s - 69 -3.025161 5 Li s 127 -2.776176 7 Li s + 73 11.240798 5 Li s 102 -10.811200 6 Li s + 14 -10.022290 1 Li s 131 9.421817 7 Li s + 98 5.598042 6 Li s 53 -5.173178 4 H s + 10 5.095288 1 Li s 33 -5.029390 2 H s + 69 -2.947136 5 Li s 127 -2.686357 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.094176D-02 - MO Center= -6.2D-02, -4.2D-01, -6.3D-02, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.104126D-02 + MO Center= -6.1D-02, -4.1D-01, -6.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.399041 1 Li s 102 -34.881198 6 Li s - 98 7.815810 6 Li s 10 -7.701540 1 Li s - 15 5.522630 1 Li px 17 5.434975 1 Li pz - 103 5.350288 6 Li px 105 5.260175 6 Li pz - 43 3.857758 3 H s 150 -3.648345 8 H s + 14 36.431909 1 Li s 102 -34.882361 6 Li s + 98 7.769563 6 Li s 10 -7.658949 1 Li s + 15 5.527429 1 Li px 17 5.439710 1 Li pz + 103 5.354416 6 Li px 105 5.264190 6 Li pz + 43 3.889934 3 H s 150 -3.678328 8 H s - Vector 52 Occ=0.000000D+00 E= 3.922618D-02 - MO Center= 9.9D-02, -1.5D+00, 9.3D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.929438D-02 + MO Center= 9.8D-02, -1.5D+00, 9.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.872270 6 Li s 73 -11.882796 5 Li s - 131 -11.876821 7 Li s 14 8.856765 1 Li s - 69 8.659350 5 Li s 127 8.641665 7 Li s - 98 -7.540915 6 Li s 10 -7.060601 1 Li s - 33 -3.349742 2 H s 53 -3.335218 4 H s + 102 16.020892 6 Li s 73 -12.050988 5 Li s + 131 -12.046031 7 Li s 14 9.050843 1 Li s + 69 8.654351 5 Li s 127 8.636679 7 Li s + 98 -7.547688 6 Li s 10 -7.081462 1 Li s + 33 -3.337352 2 H s 53 -3.322910 4 H s - Vector 53 Occ=0.000000D+00 E= 4.214002D-02 - MO Center= -1.5D-01, 8.8D-01, -1.3D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.220557D-02 + MO Center= -1.5D-01, 8.7D-01, -1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.270700 1 Li s 102 -30.139851 6 Li s - 10 -5.772736 1 Li s 43 -5.252089 3 H s - 150 4.688617 8 H s 15 4.423703 1 Li px - 17 4.375247 1 Li pz 103 4.151260 6 Li px - 105 4.069196 6 Li pz 98 3.963161 6 Li s + 14 32.626347 1 Li s 102 -30.538007 6 Li s + 10 -5.782355 1 Li s 43 -5.230276 3 H s + 150 4.677714 8 H s 15 4.475598 1 Li px + 17 4.426465 1 Li pz 103 4.208630 6 Li px + 105 4.125632 6 Li pz 98 4.007938 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.603144D-02 + Vector 54 Occ=0.000000D+00 E= 4.615610D-02 MO Center= 3.0D-01, -2.8D-01, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.228184 6 Li pz 103 2.150136 6 Li px - 101 1.974898 6 Li pz 99 -1.952664 6 Li px - 15 -1.707800 1 Li px 17 1.695290 1 Li pz - 128 -1.496390 7 Li px 72 1.463943 5 Li pz - 74 -1.443143 5 Li px 134 1.423059 7 Li pz + 105 -2.253840 6 Li pz 103 2.175248 6 Li px + 101 1.978904 6 Li pz 99 -1.956612 6 Li px + 15 -1.717433 1 Li px 17 1.704642 1 Li pz + 128 -1.498926 7 Li px 72 1.466344 5 Li pz + 74 -1.452039 5 Li px 132 1.430988 7 Li px - Vector 55 Occ=0.000000D+00 E= 5.012597D-02 - MO Center= -3.8D-01, -1.2D+00, -3.4D-01, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 5.019981D-02 + MO Center= -3.8D-01, -1.2D+00, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.554675 7 Li s 69 4.495481 5 Li s - 131 2.455684 7 Li s 73 -2.427318 5 Li s - 11 -1.942538 1 Li px 13 1.939303 1 Li pz - 71 -1.866026 5 Li py 129 1.857658 7 Li py - 15 1.558635 1 Li px 130 1.390337 7 Li pz + 127 -4.574446 7 Li s 69 4.527768 5 Li s + 73 -2.577214 5 Li s 131 2.569546 7 Li s + 13 1.961821 1 Li pz 11 -1.941426 1 Li px + 71 -1.874941 5 Li py 129 1.866362 7 Li py + 15 1.514374 1 Li px 17 -1.374803 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.019451D-02 - MO Center= -1.1D-02, -1.0D+00, -7.0D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.034690D-02 + MO Center= -1.9D-02, -1.0D+00, -5.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.569531 6 Li s 14 -3.829212 1 Li s - 12 -2.538885 1 Li py 100 2.482975 6 Li py - 10 -2.183379 1 Li s 16 1.998676 1 Li py - 98 1.913381 6 Li s 104 -1.762731 6 Li py - 17 -1.684612 1 Li pz 105 -1.684951 6 Li pz + 102 4.657192 6 Li s 14 -3.928034 1 Li s + 12 -2.549658 1 Li py 100 2.494116 6 Li py + 10 -2.183727 1 Li s 16 2.027350 1 Li py + 98 1.914808 6 Li s 104 -1.792622 6 Li py + 103 -1.687526 6 Li px 105 -1.690974 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.102155D-02 - MO Center= -4.4D-03, -7.9D-02, -1.0D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.118230D-02 + MO Center= -3.3D-03, -7.2D-02, -1.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.144820 7 Li s 73 10.019785 5 Li s - 53 4.334891 4 H s 127 4.156970 7 Li s - 33 -3.609040 2 H s 69 -3.382478 5 Li s - 134 1.973491 7 Li pz 132 -1.875900 7 Li px - 74 -1.866536 5 Li px 76 1.829677 5 Li pz + 131 -10.286654 7 Li s 73 10.127264 5 Li s + 53 4.381945 4 H s 127 4.202195 7 Li s + 33 -3.561041 2 H s 69 -3.338715 5 Li s + 134 2.003220 7 Li pz 132 -1.903837 7 Li px + 74 -1.884019 5 Li px 76 1.847530 5 Li pz - Vector 58 Occ=0.000000D+00 E= 7.179650D-02 - MO Center= -1.0D-03, -1.7D-01, 1.4D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.187335D-02 + MO Center= -1.9D-03, -1.7D-01, 1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.637879 6 Li s 10 5.602081 1 Li s - 33 -4.559360 2 H s 69 -4.275028 5 Li s - 53 -3.808165 4 H s 127 -3.542296 7 Li s - 73 2.225298 5 Li s 14 -2.049949 1 Li s - 43 2.011456 3 H s 100 1.981359 6 Li py + 98 5.638791 6 Li s 10 5.601919 1 Li s + 33 -4.604384 2 H s 69 -4.314950 5 Li s + 53 -3.762600 4 H s 127 -3.495981 7 Li s + 73 2.385645 5 Li s 14 -2.075400 1 Li s + 43 2.009112 3 H s 100 1.981239 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.466785D-02 + Vector 59 Occ=0.000000D+00 E= 7.472510D-02 MO Center= -1.0D-01, -5.2D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.432381 6 Li s 14 17.279447 1 Li s - 10 9.328682 1 Li s 98 -9.233131 6 Li s - 11 3.277218 1 Li px 13 3.227606 1 Li pz - 99 3.132170 6 Li px 101 3.085926 6 Li pz - 103 2.428888 6 Li px 105 2.384047 6 Li pz + 102 -18.440855 6 Li s 14 17.313800 1 Li s + 10 9.334716 1 Li s 98 -9.239228 6 Li s + 11 3.280740 1 Li px 13 3.231262 1 Li pz + 99 3.137407 6 Li px 101 3.091337 6 Li pz + 103 2.425626 6 Li px 105 2.381108 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.736912D-02 - MO Center= 6.3D-02, -4.9D-01, 3.4D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.746412D-02 + MO Center= 6.2D-02, -4.9D-01, 3.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.210501 1 Li s 131 -6.758605 7 Li s - 73 -6.675669 5 Li s 69 -5.855688 5 Li s - 127 -5.792944 7 Li s 53 5.199672 4 H s - 33 5.155952 2 H s 102 4.918157 6 Li s - 71 1.890920 5 Li py 129 1.851460 7 Li py + 14 9.174441 1 Li s 131 -6.770358 7 Li s + 73 -6.685241 5 Li s 69 -5.868123 5 Li s + 127 -5.804994 7 Li s 53 5.199356 4 H s + 33 5.155359 2 H s 102 4.978378 6 Li s + 71 1.893138 5 Li py 129 1.853537 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.333427D-01 - MO Center= -1.9D-02, -3.4D-01, -1.7D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.333903D-01 + MO Center= -1.9D-02, -3.4D-01, -1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.267421 5 Li s 127 1.264345 7 Li s - 94 -0.927719 6 Li s 6 -0.919924 1 Li s - 85 -0.879426 5 Li dxz 143 -0.880046 7 Li dxz - 65 -0.870842 5 Li s 123 -0.874426 7 Li s - 52 0.756591 4 H s 32 0.752699 2 H s + 69 1.271774 5 Li s 127 1.268622 7 Li s + 94 -0.927914 6 Li s 6 -0.920054 1 Li s + 85 -0.879394 5 Li dxz 143 -0.879997 7 Li dxz + 65 -0.871944 5 Li s 123 -0.875512 7 Li s + 52 0.757054 4 H s 32 0.753148 2 H s - Vector 62 Occ=0.000000D+00 E= 1.390973D-01 + Vector 62 Occ=0.000000D+00 E= 1.391003D-01 MO Center= 5.7D-02, 3.4D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.941513 7 Li dxy 87 0.928652 5 Li dyz - 33 0.895804 2 H s 53 -0.892725 4 H s - 84 0.622719 5 Li dxy 145 -0.610605 7 Li dyz - 88 0.279967 5 Li dzz 97 -0.280858 6 Li pz - 95 0.275492 6 Li px 141 -0.271789 7 Li dxx + 142 -0.941417 7 Li dxy 87 0.928552 5 Li dyz + 33 0.894795 2 H s 53 -0.891741 4 H s + 84 0.622964 5 Li dxy 145 -0.610849 7 Li dyz + 88 0.279984 5 Li dzz 97 -0.280788 6 Li pz + 95 0.275416 6 Li px 141 -0.271808 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.467215D-01 - MO Center= -1.1D-01, 9.8D-02, -8.6D-02, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.467262D-01 + MO Center= -1.1D-01, 9.9D-02, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.382020 2 H s 53 -3.364780 4 H s - 145 0.786123 7 Li dyz 84 -0.763425 5 Li dxy - 127 -0.637087 7 Li s 69 0.633079 5 Li s - 85 -0.597581 5 Li dxz 143 0.592436 7 Li dxz - 144 -0.576058 7 Li dyy 86 0.568222 5 Li dyy + 33 3.382082 2 H s 53 -3.364881 4 H s + 145 0.785968 7 Li dyz 84 -0.763233 5 Li dxy + 127 -0.637379 7 Li s 69 0.633338 5 Li s + 85 -0.597707 5 Li dxz 143 0.592577 7 Li dxz + 144 -0.576066 7 Li dyy 86 0.568235 5 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.488132D-01 + Vector 64 Occ=0.000000D+00 E= 1.488248D-01 MO Center= -3.1D-02, -2.6D-01, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.549349 1 Li s 102 -2.462381 6 Li s - 150 -1.369455 8 H s 43 1.213097 3 H s - 149 -0.885359 8 H s 42 0.820357 3 H s - 10 0.747096 1 Li s 27 -0.595547 1 Li dyy - 84 0.569400 5 Li dxy 115 0.560186 6 Li dyy + 14 2.551709 1 Li s 102 -2.462701 6 Li s + 150 -1.369502 8 H s 43 1.213051 3 H s + 149 -0.885585 8 H s 42 0.820519 3 H s + 10 0.748073 1 Li s 27 -0.595652 1 Li dyy + 84 0.569371 5 Li dxy 115 0.560258 6 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.593903D-01 + Vector 65 Occ=0.000000D+00 E= 1.593960D-01 MO Center= -2.7D-02, -4.5D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -0.512296 6 Li dyz 28 0.504324 1 Li dyz - 113 0.505953 6 Li dxy 25 -0.492567 1 Li dxy - 83 -0.460629 5 Li dxx 146 0.462610 7 Li dzz - 9 -0.456661 1 Li pz 141 -0.455088 7 Li dxx - 88 0.451540 5 Li dzz 7 0.448141 1 Li px + 116 -0.512277 6 Li dyz 28 0.504343 1 Li dyz + 113 0.505932 6 Li dxy 25 -0.492584 1 Li dxy + 83 -0.460638 5 Li dxx 146 0.462617 7 Li dzz + 9 -0.456664 1 Li pz 141 -0.455103 7 Li dxx + 88 0.451553 5 Li dzz 7 0.448154 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.789421D-01 + Vector 66 Occ=0.000000D+00 E= 1.789447D-01 MO Center= 2.5D-02, -5.2D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.216361 7 Li s 73 1.204346 5 Li s - 33 0.846216 2 H s 53 -0.817018 4 H s - 86 -0.717606 5 Li dyy 144 0.698514 7 Li dyy - 145 0.690919 7 Li dyz 84 -0.647155 5 Li dxy - 32 -0.595688 2 H s 142 -0.576237 7 Li dxy + 131 -1.219103 7 Li s 73 1.207342 5 Li s + 33 0.846466 2 H s 53 -0.817857 4 H s + 86 -0.717380 5 Li dyy 144 0.698493 7 Li dyy + 145 0.690771 7 Li dyz 84 -0.647312 5 Li dxy + 32 -0.595429 2 H s 142 -0.576091 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.800138D-01 + Vector 67 Occ=0.000000D+00 E= 1.800311D-01 MO Center= -1.4D-02, -3.7D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.636167 5 Li s 127 3.634359 7 Li s - 10 -2.692630 1 Li s 98 -2.438126 6 Li s - 12 -1.227576 1 Li py 100 -1.202213 6 Li py - 53 -1.177376 4 H s 33 -1.147126 2 H s - 43 -0.874202 3 H s 52 0.847370 4 H s + 69 3.637763 5 Li s 127 3.636040 7 Li s + 10 -2.693637 1 Li s 98 -2.439412 6 Li s + 12 -1.228431 1 Li py 100 -1.203175 6 Li py + 53 -1.177375 4 H s 33 -1.147557 2 H s + 43 -0.874881 3 H s 52 0.846591 4 H s - Vector 68 Occ=0.000000D+00 E= 2.080060D-01 - MO Center= -5.1D-02, 2.2D-01, -9.9D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.080264D-01 + MO Center= -5.1D-02, 2.2D-01, -9.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.405865 2 H s 53 -2.355053 4 H s - 73 -1.929096 5 Li s 127 1.914323 7 Li s - 131 1.840825 7 Li s 69 -1.815206 5 Li s - 143 -1.338029 7 Li dxz 85 1.318685 5 Li dxz - 130 -1.094405 7 Li pz 128 1.071113 7 Li px + 33 2.405268 2 H s 53 -2.354484 4 H s + 73 -1.920429 5 Li s 127 1.915755 7 Li s + 131 1.831722 7 Li s 69 -1.816591 5 Li s + 143 -1.338111 7 Li dxz 85 1.318773 5 Li dxz + 130 -1.095042 7 Li pz 128 1.071793 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.142339D-01 + Vector 69 Occ=0.000000D+00 E= 2.142531D-01 MO Center= 7.2D-02, -8.8D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.705705 1 Li s 98 3.609454 6 Li s - 32 -2.438222 2 H s 52 -2.433856 4 H s - 69 -2.390329 5 Li s 127 -2.313922 7 Li s - 14 -1.732421 1 Li s 131 1.499978 7 Li s - 73 1.382874 5 Li s 102 -1.252113 6 Li s + 10 3.708837 1 Li s 98 3.613084 6 Li s + 32 -2.439531 2 H s 52 -2.435169 4 H s + 69 -2.392035 5 Li s 127 -2.315605 7 Li s + 14 -1.742501 1 Li s 131 1.512803 7 Li s + 73 1.396032 5 Li s 102 -1.268254 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.207268D-01 + Vector 70 Occ=0.000000D+00 E= 2.207347D-01 MO Center= -8.8D-02, -1.1D+00, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.878806 1 Li dxx 29 -0.864336 1 Li dzz - 117 -0.829818 6 Li dzz 112 0.819758 6 Li dxx - 25 -0.395068 1 Li dxy 28 0.396781 1 Li dyz - 146 -0.325108 7 Li dzz 113 0.323025 6 Li dxy - 116 -0.322794 6 Li dyz 83 0.313379 5 Li dxx + 24 0.878787 1 Li dxx 29 -0.864329 1 Li dzz + 117 -0.829851 6 Li dzz 112 0.819824 6 Li dxx + 25 -0.395010 1 Li dxy 28 0.396738 1 Li dyz + 146 -0.325148 7 Li dzz 113 0.323025 6 Li dxy + 116 -0.322761 6 Li dyz 83 0.313423 5 Li dxx - Vector 71 Occ=0.000000D+00 E= 2.221717D-01 + Vector 71 Occ=0.000000D+00 E= 2.221801D-01 MO Center= -4.3D-02, -7.0D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.918470 6 Li s 14 3.703582 1 Li s - 95 -1.497887 6 Li px 7 -1.472473 1 Li px - 97 -1.472146 6 Li pz 9 -1.448762 1 Li pz - 98 1.318176 6 Li s 94 0.961497 6 Li s - 6 -0.934180 1 Li s 10 -0.885855 1 Li s + 102 -3.921307 6 Li s 14 3.706125 1 Li s + 95 -1.497536 6 Li px 7 -1.472123 1 Li px + 97 -1.471791 6 Li pz 9 -1.448407 1 Li pz + 98 1.318747 6 Li s 94 0.961023 6 Li s + 6 -0.933664 1 Li s 10 -0.887282 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.269050D-01 + Vector 72 Occ=0.000000D+00 E= 2.269129D-01 MO Center= -4.6D-03, -2.5D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.950211 2 H s 53 3.922946 4 H s - 14 2.200939 1 Li s 32 2.075780 2 H s - 52 2.073854 4 H s 69 -2.030228 5 Li s - 127 -2.032749 7 Li s 73 -1.710613 5 Li s - 131 -1.698509 7 Li s 102 1.602736 6 Li s + 33 3.949899 2 H s 53 3.922630 4 H s + 14 2.201316 1 Li s 32 2.074687 2 H s + 52 2.072753 4 H s 69 -2.032282 5 Li s + 127 -2.034786 7 Li s 73 -1.710161 5 Li s + 131 -1.697981 7 Li s 102 1.601550 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.331415D-01 + Vector 73 Occ=0.000000D+00 E= 2.331514D-01 MO Center= -6.4D-02, -4.2D-01, -7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.667958 1 Li s 98 -2.156362 6 Li s - 102 -1.631562 6 Li s 14 1.130418 1 Li s - 11 0.927473 1 Li px 13 0.913540 1 Li pz - 149 0.908154 8 H s 99 0.851617 6 Li px - 101 0.838508 6 Li pz 43 -0.798622 3 H s + 10 2.668333 1 Li s 98 -2.156486 6 Li s + 102 -1.633883 6 Li s 14 1.131192 1 Li s + 11 0.928231 1 Li px 13 0.914293 1 Li pz + 149 0.908692 8 H s 99 0.852315 6 Li px + 101 0.839198 6 Li pz 43 -0.798546 3 H s - Vector 74 Occ=0.000000D+00 E= 2.566012D-01 + Vector 74 Occ=0.000000D+00 E= 2.566177D-01 MO Center= -4.0D-02, -3.1D-01, -4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.389384 2 H s 53 2.366478 4 H s - 98 -1.109434 6 Li s 10 -1.068460 1 Li s - 14 0.873673 1 Li s 42 0.862719 3 H s - 85 0.730856 5 Li dxz 143 0.719434 7 Li dxz - 26 0.704186 1 Li dxz 145 0.706923 7 Li dyz + 33 2.389694 2 H s 53 2.366817 4 H s + 98 -1.108686 6 Li s 10 -1.067391 1 Li s + 14 0.873655 1 Li s 42 0.863157 3 H s + 85 0.731036 5 Li dxz 143 0.719617 7 Li dxz + 26 0.703873 1 Li dxz 145 0.706942 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.858665D-01 - MO Center= 2.2D-02, 9.9D-02, 6.8D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.858895D-01 + MO Center= 2.2D-02, 9.8D-02, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.001721 1 Li s 131 -3.823064 7 Li s - 73 -3.680605 5 Li s 32 -3.212397 2 H s - 52 -3.132099 4 H s 102 2.964439 6 Li s - 127 2.645363 7 Li s 69 2.514021 5 Li s - 123 2.184672 7 Li s 65 2.115532 5 Li s + 14 4.014845 1 Li s 131 -3.835335 7 Li s + 73 -3.692494 5 Li s 32 -3.212749 2 H s + 52 -3.132322 4 H s 102 2.975602 6 Li s + 127 2.646572 7 Li s 69 2.515024 5 Li s + 123 2.184084 7 Li s 65 2.114860 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.890434D-01 - MO Center= 7.0D-02, -6.1D-01, 2.3D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.890611D-01 + MO Center= 7.0D-02, -6.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.648489 5 Li s 131 -5.489971 7 Li s - 69 -3.859887 5 Li s 127 3.763277 7 Li s - 52 3.513715 4 H s 32 -3.428609 2 H s - 65 -2.623155 5 Li s 123 2.555728 7 Li s - 67 2.407361 5 Li py 125 -2.334517 7 Li py + 73 5.657427 5 Li s 131 -5.498362 7 Li s + 69 -3.860955 5 Li s 127 3.764189 7 Li s + 52 3.512512 4 H s 32 -3.427185 2 H s + 65 -2.621704 5 Li s 123 2.554154 7 Li s + 67 2.406744 5 Li py 125 -2.333780 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.070967D-01 + Vector 77 Occ=0.000000D+00 E= 3.071109D-01 MO Center= 2.5D-02, -1.7D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.972893 7 Li s 73 -3.875211 5 Li s - 32 3.632029 2 H s 52 -3.600979 4 H s - 123 -1.837908 7 Li s 65 1.790259 5 Li s - 125 1.600989 7 Li py 67 -1.575572 5 Li py - 112 -1.024944 6 Li dxx 117 1.028995 6 Li dzz + 131 3.974923 7 Li s 73 -3.877247 5 Li s + 32 3.634959 2 H s 52 -3.603877 4 H s + 123 -1.839202 7 Li s 65 1.791597 5 Li s + 125 1.602372 7 Li py 67 -1.576971 5 Li py + 112 -1.025393 6 Li dxx 117 1.029426 6 Li dzz - Vector 78 Occ=0.000000D+00 E= 3.092144D-01 + Vector 78 Occ=0.000000D+00 E= 3.092236D-01 MO Center= -3.2D-02, -3.7D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.906138 1 Li s 98 -5.934286 6 Li s - 14 -3.583323 1 Li s 102 2.481479 6 Li s - 7 1.445267 1 Li px 9 1.441346 1 Li pz - 94 -1.409917 6 Li s 6 1.361977 1 Li s - 95 1.367990 6 Li px 97 1.346310 6 Li pz + 10 5.907015 1 Li s 98 -5.935060 6 Li s + 14 -3.590127 1 Li s 102 2.489058 6 Li s + 7 1.445519 1 Li px 9 1.441544 1 Li pz + 94 -1.410130 6 Li s 6 1.362403 1 Li s + 95 1.368462 6 Li px 97 1.346725 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.195792D-01 - MO Center= -3.8D-03, 1.1D+00, -2.0D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.196014D-01 + MO Center= -3.7D-03, 1.1D+00, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.675826 6 Li s 73 3.599504 5 Li s - 131 3.483097 7 Li s 14 -2.968226 1 Li s - 10 -1.601850 1 Li s 43 -1.563661 3 H s - 149 1.457683 8 H s 42 1.449563 3 H s - 150 -1.410221 8 H s 127 1.120019 7 Li s + 102 -3.678484 6 Li s 73 3.604290 5 Li s + 131 3.487962 7 Li s 14 -2.974773 1 Li s + 10 -1.601023 1 Li s 43 -1.564627 3 H s + 149 1.458045 8 H s 42 1.449886 3 H s + 150 -1.410977 8 H s 127 1.121063 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.220543D-01 + Vector 80 Occ=0.000000D+00 E= 3.220608D-01 MO Center= -1.4D-01, -7.4D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.218849 1 Li dxy 28 -1.196073 1 Li dyz - 116 1.041657 6 Li dyz 113 -0.991247 6 Li dxy - 84 -0.865934 5 Li dxy 145 0.822182 7 Li dyz - 142 0.751381 7 Li dxy 87 -0.737122 5 Li dyz - 11 0.678575 1 Li px 29 -0.663253 1 Li dzz + 25 1.218840 1 Li dxy 28 -1.196025 1 Li dyz + 116 1.041872 6 Li dyz 113 -0.991467 6 Li dxy + 84 -0.866001 5 Li dxy 145 0.822174 7 Li dyz + 142 0.751594 7 Li dxy 87 -0.737259 5 Li dyz + 11 0.678779 1 Li px 29 -0.663328 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.344971D-01 + Vector 81 Occ=0.000000D+00 E= 3.345157D-01 MO Center= 2.3D-02, -9.1D-01, 1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.208759 6 Li s 14 17.894770 1 Li s - 10 -3.418583 1 Li s 98 3.378534 6 Li s - 95 -2.917158 6 Li px 7 -2.890424 1 Li px - 97 -2.865781 6 Li pz 9 -2.848563 1 Li pz - 26 -2.699801 1 Li dxz 103 2.674015 6 Li px + 102 -18.225735 6 Li s 14 17.910869 1 Li s + 10 -3.417073 1 Li s 98 3.376862 6 Li s + 95 -2.917239 6 Li px 7 -2.890493 1 Li px + 97 -2.865842 6 Li pz 9 -2.848600 1 Li pz + 26 -2.700020 1 Li dxz 103 2.676545 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.403849D-01 + Vector 82 Occ=0.000000D+00 E= 3.404014D-01 MO Center= -3.6D-02, 1.6D+00, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.662017 1 Li s 69 -4.068787 5 Li s - 127 -4.070804 7 Li s 73 -2.907572 5 Li s - 131 -2.876407 7 Li s 43 2.352034 3 H s - 65 -2.336654 5 Li s 123 -2.343767 7 Li s - 150 2.009634 8 H s 98 1.881315 6 Li s + 14 4.670295 1 Li s 69 -4.069782 5 Li s + 127 -4.071851 7 Li s 73 -2.914265 5 Li s + 131 -2.882863 7 Li s 43 2.353033 3 H s + 65 -2.336491 5 Li s 123 -2.343676 7 Li s + 150 2.010680 8 H s 98 1.881738 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.464019D-01 + Vector 83 Occ=0.000000D+00 E= 3.464132D-01 MO Center= 1.4D-02, 4.5D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.449283 5 Li s 131 -5.461166 7 Li s - 32 2.703134 2 H s 52 -2.686871 4 H s - 86 1.850686 5 Li dyy 144 -1.851116 7 Li dyy - 65 -1.632499 5 Li s 123 1.622492 7 Li s - 33 1.461968 2 H s 53 -1.427443 4 H s + 73 5.456535 5 Li s 131 -5.468551 7 Li s + 32 2.702033 2 H s 52 -2.685798 4 H s + 86 1.850597 5 Li dyy 144 -1.850977 7 Li dyy + 65 -1.633351 5 Li s 123 1.623274 7 Li s + 33 1.461425 2 H s 53 -1.426960 4 H s - Vector 84 Occ=0.000000D+00 E= 3.669480D-01 + Vector 84 Occ=0.000000D+00 E= 3.669728D-01 MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.474829 6 Li s 14 -10.533630 1 Li s - 104 1.488757 6 Li py 103 -1.425318 6 Li px - 105 -1.392323 6 Li pz 94 -1.362218 6 Li s - 15 -1.224810 1 Li px 17 -1.209219 1 Li pz - 16 -1.014796 1 Li py 131 -0.919477 7 Li s + 102 12.490882 6 Li s 14 -10.538421 1 Li s + 104 1.491918 6 Li py 103 -1.426306 6 Li px + 105 -1.393272 6 Li pz 94 -1.365048 6 Li s + 15 -1.224747 1 Li px 17 -1.209155 1 Li pz + 16 -1.015742 1 Li py 131 -0.924838 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.684754D-01 + Vector 85 Occ=0.000000D+00 E= 3.684912D-01 MO Center= -4.5D-01, -1.4D+00, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.207226 1 Li s 73 -5.548575 5 Li s - 131 -5.554035 7 Li s 10 -3.653649 1 Li s - 102 3.607985 6 Li s 98 -3.447770 6 Li s - 6 -3.202768 1 Li s 69 3.106175 5 Li s - 127 3.108158 7 Li s 94 -2.819698 6 Li s + 14 8.224346 1 Li s 73 -5.555482 5 Li s + 131 -5.560948 7 Li s 10 -3.652706 1 Li s + 102 3.604995 6 Li s 98 -3.447643 6 Li s + 6 -3.203251 1 Li s 69 3.104633 5 Li s + 127 3.106613 7 Li s 94 -2.818861 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.777156D-01 - MO Center= -3.8D-02, 5.1D-02, 1.9D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.777416D-01 + MO Center= -3.8D-02, 5.2D-02, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.015138 5 Li s 131 -5.978150 7 Li s - 123 1.435379 7 Li s 65 -1.406890 5 Li s - 127 1.250076 7 Li s 69 -1.199541 5 Li s - 75 -1.152745 5 Li py 133 1.140918 7 Li py - 144 -0.874347 7 Li dyy 86 0.852409 5 Li dyy + 73 6.025206 5 Li s 131 -5.988227 7 Li s + 123 1.434958 7 Li s 65 -1.406516 5 Li s + 127 1.250706 7 Li s 69 -1.200218 5 Li s + 75 -1.155121 5 Li py 133 1.143272 7 Li py + 144 -0.874290 7 Li dyy 86 0.852390 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.823365D-01 + Vector 87 Occ=0.000000D+00 E= 3.823547D-01 MO Center= -3.9D-02, 6.9D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -1.006627 7 Li pz 66 1.000051 5 Li px - 124 -0.993272 7 Li px 68 0.955093 5 Li pz - 128 0.664412 7 Li px 120 0.660540 7 Li px - 70 -0.653290 5 Li px 130 0.653802 7 Li pz - 64 -0.640731 5 Li pz 72 -0.635252 5 Li pz + 126 -1.006527 7 Li pz 66 0.999967 5 Li px + 124 -0.993401 7 Li px 68 0.955234 5 Li pz + 128 0.664700 7 Li px 120 0.660631 7 Li px + 70 -0.653436 5 Li px 130 0.654035 7 Li pz + 64 -0.640767 5 Li pz 72 -0.635645 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.833735D-01 - MO Center= 7.1D-02, -1.9D-01, 8.4D-03, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.834001D-01 + MO Center= 7.1D-02, -1.9D-01, 8.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.651514 5 Li s 127 2.621849 7 Li s - 98 -2.291303 6 Li s 102 -1.921881 6 Li s - 65 1.494867 5 Li s 94 -1.501478 6 Li s - 123 1.464559 7 Li s 32 1.369405 2 H s - 52 1.370472 4 H s 86 -1.229396 5 Li dyy + 69 2.651245 5 Li s 127 2.621625 7 Li s + 98 -2.293895 6 Li s 102 -1.927915 6 Li s + 94 -1.503863 6 Li s 65 1.494615 5 Li s + 123 1.464385 7 Li s 32 1.369142 2 H s + 52 1.370189 4 H s 86 -1.229297 5 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.858579D-01 - MO Center= -1.3D-02, -1.1D+00, -7.4D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.858745D-01 + MO Center= -1.3D-02, -1.1D+00, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.823372 1 Li s 14 2.793079 1 Li s - 6 2.507488 1 Li s 94 -2.062025 6 Li s - 98 -1.861315 6 Li s 102 -1.858391 6 Li s - 24 -1.756811 1 Li dxx 29 -1.750622 1 Li dzz - 27 -1.612354 1 Li dyy 112 1.434580 6 Li dxx + 10 2.825579 1 Li s 14 2.791301 1 Li s + 6 2.507443 1 Li s 94 -2.060156 6 Li s + 98 -1.858936 6 Li s 102 -1.852444 6 Li s + 24 -1.756978 1 Li dxx 29 -1.750789 1 Li dzz + 27 -1.612636 1 Li dyy 112 1.433300 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.031174D-01 - MO Center= -3.7D-02, -1.1D+00, -4.5D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.031374D-01 + MO Center= -3.6D-02, -1.1D+00, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.097845 2 H s 52 -4.099167 4 H s - 131 -2.738847 7 Li s 73 2.712943 5 Li s - 97 -2.171577 6 Li pz 95 2.127399 6 Li px - 9 -2.114481 1 Li pz 7 2.070458 1 Li px - 53 1.272033 4 H s 33 -1.232266 2 H s + 32 4.096877 2 H s 52 -4.098233 4 H s + 131 -2.744739 7 Li s 73 2.718847 5 Li s + 97 -2.171680 6 Li pz 95 2.127455 6 Li px + 9 -2.114664 1 Li pz 7 2.070611 1 Li px + 53 1.272555 4 H s 33 -1.232827 2 H s - Vector 91 Occ=0.000000D+00 E= 4.248335D-01 + Vector 91 Occ=0.000000D+00 E= 4.248522D-01 MO Center= 7.3D-02, -9.4D-01, 6.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.905474 6 Li s 73 -1.463483 5 Li s - 131 -1.456590 7 Li s 69 1.252746 5 Li s - 127 1.257180 7 Li s 96 -1.161352 6 Li py - 14 1.035941 1 Li s 8 -0.873103 1 Li py - 92 0.782841 6 Li py 10 -0.706110 1 Li s + 102 1.911477 6 Li s 73 -1.468308 5 Li s + 131 -1.461385 7 Li s 69 1.252633 5 Li s + 127 1.257062 7 Li s 96 -1.161632 6 Li py + 14 1.039684 1 Li s 8 -0.873064 1 Li py + 92 0.782971 6 Li py 10 -0.706064 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.307930D-01 + Vector 92 Occ=0.000000D+00 E= 4.308046D-01 MO Center= -2.1D-01, -4.4D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.286432 1 Li s 26 2.118393 1 Li dxz - 102 -2.066743 6 Li s 114 -1.977760 6 Li dxz - 8 -1.952804 1 Li py 7 1.539655 1 Li px - 95 1.536518 6 Li px 9 1.514151 1 Li pz - 97 1.504146 6 Li pz 96 1.334184 6 Li py + 14 2.289521 1 Li s 26 2.118265 1 Li dxz + 102 -2.070125 6 Li s 114 -1.977892 6 Li dxz + 8 -1.952836 1 Li py 7 1.539939 1 Li px + 95 1.536849 6 Li px 9 1.514435 1 Li pz + 97 1.504481 6 Li pz 96 1.334349 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.445880D-01 - MO Center= 7.2D-02, 6.8D-01, 6.7D-02, r^2= 7.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.446214D-01 + MO Center= 7.2D-02, 6.9D-01, 6.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.361990 4 H s 32 2.286465 2 H s - 65 1.868352 5 Li s 123 1.870843 7 Li s - 86 -1.782420 5 Li dyy 144 -1.755821 7 Li dyy - 67 1.598982 5 Li py 125 1.566112 7 Li py - 88 -1.291260 5 Li dzz 141 -1.291940 7 Li dxx + 52 2.360240 4 H s 32 2.284731 2 H s + 65 1.868444 5 Li s 123 1.870922 7 Li s + 86 -1.782297 5 Li dyy 144 -1.755694 7 Li dyy + 67 1.598648 5 Li py 125 1.565777 7 Li py + 88 -1.291217 5 Li dzz 141 -1.291897 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.616467D-01 + Vector 94 Occ=0.000000D+00 E= 4.616485D-01 MO Center= -4.8D-02, -1.0D+00, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.919964 2 H s 53 4.802307 4 H s - 32 -3.781536 2 H s 52 -3.615849 4 H s - 127 -2.586056 7 Li s 69 -2.519603 5 Li s - 14 1.588353 1 Li s 102 1.366405 6 Li s - 31 1.330421 2 H s 73 -1.312142 5 Li s + 33 4.920336 2 H s 53 4.802878 4 H s + 32 -3.782588 2 H s 52 -3.617161 4 H s + 127 -2.586369 7 Li s 69 -2.520020 5 Li s + 14 1.588306 1 Li s 102 1.368252 6 Li s + 31 1.330469 2 H s 73 -1.312993 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.671084D-01 + Vector 95 Occ=0.000000D+00 E= 4.671107D-01 MO Center= 5.0D-01, -1.1D+00, 4.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.420149 4 H s 32 2.319208 2 H s - 53 2.287171 4 H s 33 -2.109122 2 H s - 97 1.852098 6 Li pz 95 -1.840563 6 Li px - 116 1.409659 6 Li dyz 113 -1.398138 6 Li dxy - 124 -1.360350 7 Li px 125 1.355177 7 Li py + 52 -2.417422 4 H s 32 2.316745 2 H s + 53 2.284556 4 H s 33 -2.107043 2 H s + 97 1.853130 6 Li pz 95 -1.841532 6 Li px + 116 1.409687 6 Li dyz 113 -1.398108 6 Li dxy + 124 -1.360146 7 Li px 125 1.353177 7 Li py Vector 96 Occ=0.000000D+00 E= 4.687458D-01 - MO Center= -5.4D-01, -1.1D+00, -5.5D-01, r^2= 9.3D+00 + MO Center= -5.4D-01, -1.1D+00, -5.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.083285 1 Li pz 52 2.084836 4 H s - 7 2.030883 1 Li px 32 -2.030220 2 H s - 53 -1.936292 4 H s 33 1.816991 2 H s - 28 -1.467307 1 Li dyz 126 -1.465969 7 Li pz - 25 1.436911 1 Li dxy 66 1.430061 5 Li px + 9 -2.081825 1 Li pz 52 2.089194 4 H s + 7 2.029452 1 Li px 32 -2.034533 2 H s + 53 -1.940417 4 H s 33 1.820989 2 H s + 28 -1.467225 1 Li dyz 126 -1.466074 7 Li pz + 25 1.436821 1 Li dxy 66 1.430105 5 Li px - Vector 97 Occ=0.000000D+00 E= 4.956210D-01 + Vector 97 Occ=0.000000D+00 E= 4.956184D-01 MO Center= 7.8D-02, 2.1D+00, 9.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.550132 6 Li s 14 5.055624 1 Li s - 42 4.163333 3 H s 149 -4.116215 8 H s - 43 -3.805546 3 H s 150 3.643330 8 H s - 41 -1.167520 3 H s 148 1.164152 8 H s - 103 0.861742 6 Li px 105 0.847705 6 Li pz + 102 -5.559494 6 Li s 14 5.064253 1 Li s + 42 4.163765 3 H s 149 -4.116689 8 H s + 43 -3.806371 3 H s 150 3.644140 8 H s + 41 -1.167528 3 H s 148 1.164188 8 H s + 103 0.863226 6 Li px 105 0.849158 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.232341D-01 + Vector 98 Occ=0.000000D+00 E= 5.232430D-01 MO Center= -2.8D-02, -2.9D-01, -3.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.752960 6 Li s 14 9.662693 1 Li s - 7 -3.680297 1 Li px 95 -3.686984 6 Li px - 9 -3.619158 1 Li pz 97 -3.619351 6 Li pz - 24 -3.125586 1 Li dxx 112 3.138734 6 Li dxx - 29 -3.089891 1 Li dzz 117 3.098964 6 Li dzz + 102 -9.755497 6 Li s 14 9.666078 1 Li s + 7 -3.680869 1 Li px 95 -3.687533 6 Li px + 9 -3.619706 1 Li pz 97 -3.619869 6 Li pz + 24 -3.125625 1 Li dxx 112 3.138738 6 Li dxx + 29 -3.089920 1 Li dzz 117 3.098959 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.519604D-01 + MO Center= -1.6D-02, 2.3D-01, -1.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.740095 5 Li s 131 -3.715541 7 Li s + 33 -1.978178 2 H s 53 1.960309 4 H s + 65 1.889688 5 Li s 123 -1.889128 7 Li s + 67 1.825803 5 Li py 125 -1.795514 7 Li py + 86 -1.572369 5 Li dyy 144 1.548098 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.519051D-01 + MO Center= -8.8D-04, -3.3D-01, -1.2D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.486690 6 Li s 6 3.423230 1 Li s + 102 1.932887 6 Li s 33 1.880182 2 H s + 53 1.865499 4 H s 14 1.767055 1 Li s + 112 -1.764568 6 Li dxx 117 -1.765895 6 Li dzz + 24 -1.724860 1 Li dxx 29 -1.728397 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.879243D-01 + MO Center= 2.0D-02, 7.5D-01, 2.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.214629 2 H s 52 -2.193792 4 H s + 123 -1.585808 7 Li s 65 1.571468 5 Li s + 88 -0.870344 5 Li dzz 141 0.869022 7 Li dxx + 131 -0.841180 7 Li s 73 0.836934 5 Li s + 146 0.814158 7 Li dzz 83 -0.802886 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.553499D-01 + MO Center= 1.9D-02, -1.2D-01, 1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.326732 4 H s 32 2.309712 2 H s + 65 -1.774783 5 Li s 123 1.782617 7 Li s + 73 -1.216907 5 Li s 131 1.201669 7 Li s + 88 1.049225 5 Li dzz 141 -1.040007 7 Li dxx + 146 -1.026997 7 Li dzz 83 1.015907 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.693493D-01 + MO Center= 1.2D-02, -7.5D-01, -8.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.155745 6 Li s 14 -2.784593 1 Li s + 6 1.979778 1 Li s 10 -1.397161 1 Li s + 97 1.396349 6 Li pz 95 1.371168 6 Li px + 94 -1.174793 6 Li s 98 1.145055 6 Li s + 43 1.087016 3 H s 150 -0.952998 8 H s + + Vector 104 Occ=0.000000D+00 E= 7.720582D-01 + MO Center= -7.4D-02, -1.0D+00, 1.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.952098 1 Li pz 29 -0.920162 1 Li dzz + 24 0.908844 1 Li dxx 7 0.886189 1 Li px + 95 -0.866139 6 Li px 112 0.865326 6 Li dxx + 117 -0.849287 6 Li dzz 97 0.824453 6 Li pz + 39 -0.660440 2 H pz 37 -0.647200 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.831723D-01 + MO Center= 2.9D-02, 6.7D-01, 2.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.116914 1 Li s 73 -2.474277 5 Li s + 131 -2.456617 7 Li s 94 2.442247 6 Li s + 8 -2.062205 1 Li py 126 -2.059722 7 Li pz + 66 -2.031350 5 Li px 68 1.965112 5 Li pz + 124 1.936785 7 Li px 96 -1.789931 6 Li py + + Vector 106 Occ=0.000000D+00 E= 7.977867D-01 + MO Center= 3.9D-02, 1.5D+00, 5.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.224180 1 Li s 42 -1.569187 3 H s + 65 -1.555999 5 Li s 123 -1.549226 7 Li s + 149 -1.542267 8 H s 73 -1.422890 5 Li s + 131 -1.400704 7 Li s 88 1.123691 5 Li dzz + 32 1.116952 2 H s 141 1.097877 7 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.567685D-01 + MO Center= 7.1D-02, 2.0D+00, 8.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.861410 8 H pz 49 -0.847943 3 H pz + 154 -0.847707 8 H px 47 0.833991 3 H px + 97 0.447300 6 Li pz 95 -0.441480 6 Li px + 124 -0.416790 7 Li px 68 0.408024 5 Li pz + 9 -0.388863 1 Li pz 7 0.382805 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.705716D-01 + MO Center= -7.4D-02, -5.4D-01, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.959153 7 Li s 65 1.518509 5 Li s + 102 1.235987 6 Li s 14 -0.786151 1 Li s + 125 -0.746265 7 Li py 94 -0.705012 6 Li s + 95 0.705527 6 Li px 97 0.692589 6 Li pz + 146 -0.665205 7 Li dzz 53 -0.653197 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.744947D-01 + MO Center= 8.7D-02, -4.2D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.252686 2 H s 52 -3.196968 4 H s + 65 2.854720 5 Li s 123 -2.594168 7 Li s + 67 -1.289855 5 Li py 125 1.188861 7 Li py + 33 -1.046702 2 H s 53 0.952250 4 H s + 87 -0.931578 5 Li dyz 84 0.905221 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.817110D-01 + MO Center= 6.9D-03, 1.3D+00, 8.6D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.689005 6 Li s 14 -4.236378 1 Li s + 7 1.564615 1 Li px 9 1.541193 1 Li pz + 95 1.546308 6 Li px 97 1.517935 6 Li pz + 6 1.240618 1 Li s 48 1.104413 3 H py + 42 -1.080372 3 H s 155 -0.991305 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.129760D-01 + MO Center= 2.5D-02, -8.5D-02, 2.9D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.229441 4 H s 32 3.199819 2 H s + 65 -1.758073 5 Li s 123 -1.708658 7 Li s + 14 -1.058807 1 Li s 149 0.883753 8 H s + 69 0.868313 5 Li s 127 0.870178 7 Li s + 42 0.786863 3 H s 53 -0.716822 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.104729D+00 + MO Center= -3.8D-02, 2.8D-01, -2.9D-03, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.913640 5 Li dxy 139 -0.910464 7 Li dyz + 136 -0.877259 7 Li dxy 81 0.851839 5 Li dyz + 84 -0.649625 5 Li dxy 145 0.643671 7 Li dyz + 142 0.607538 7 Li dxy 87 -0.591727 5 Li dyz + 9 -0.426454 1 Li pz 7 0.418138 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.117383D+00 + MO Center= -2.8D-02, 3.4D-01, -2.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.320125 1 Li s 98 -1.301945 6 Li s + 78 0.921394 5 Li dxy 139 0.912291 7 Li dyz + 81 0.864195 5 Li dyz 136 0.857973 7 Li dxy + 41 -0.805606 3 H s 148 0.799934 8 H s + 84 -0.618501 5 Li dxy 145 -0.606641 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.119020D+00 + MO Center= 5.2D-02, 4.0D-01, 7.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.148472 5 Li s 123 -1.129711 7 Li s + 33 -0.964538 2 H s 53 0.947898 4 H s + 136 -0.690402 7 Li dxy 142 0.684274 7 Li dxy + 81 0.680128 5 Li dyz 87 -0.680601 5 Li dyz + 78 -0.637542 5 Li dxy 139 0.619437 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.120797D+00 + MO Center= -1.2D-01, 3.7D-01, -8.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.765984 7 Li dzz 77 0.759428 5 Li dxx + 141 -0.576551 7 Li dxx 88 0.572919 5 Li dzz + 135 0.486383 7 Li dxx 65 -0.481673 5 Li s + 82 -0.482490 5 Li dzz 123 0.471452 7 Li s + 9 -0.465736 1 Li pz 7 0.450539 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.128870D+00 + MO Center= 2.8D-02, -1.7D-01, -9.8D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.266427 1 Li s 98 -2.212578 6 Li s + 94 -1.514115 6 Li s 6 1.505018 1 Li s + 41 1.077333 3 H s 148 -1.057016 8 H s + 14 0.992667 1 Li s 102 -0.767839 6 Li s + 107 -0.608508 6 Li dxy 11 0.603574 1 Li px + + Vector 117 Occ=0.000000D+00 E= 1.147540D+00 + MO Center= -1.6D-01, 8.8D-02, 1.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.847389 5 Li s 102 1.715211 6 Li s + 14 1.690327 1 Li s 33 1.545709 2 H s + 131 -1.471100 7 Li s 10 -1.431445 1 Li s + 53 1.324954 4 H s 98 -1.133833 6 Li s + 6 -0.780361 1 Li s 137 -0.728775 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.148506D+00 + MO Center= 8.0D-02, -3.1D-01, -1.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.006500 7 Li s 65 1.966923 5 Li s + 131 1.782652 7 Li s 69 1.708046 5 Li s + 127 -1.704114 7 Li s 73 -1.396128 5 Li s + 53 -1.138614 4 H s 79 1.024726 5 Li dxz + 137 -0.895866 7 Li dxz 33 0.814113 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.160303D+00 + MO Center= 5.7D-02, -3.4D-01, 3.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.529773 5 Li s 127 2.513138 7 Li s + 10 -2.023278 1 Li s 98 -2.002291 6 Li s + 6 -1.045535 1 Li s 79 1.027008 5 Li dxz + 137 1.016734 7 Li dxz 65 0.887032 5 Li s + 123 0.874065 7 Li s 85 -0.821800 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.165895D+00 + MO Center= -5.9D-02, -9.6D-01, -7.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.425711 6 Li s 6 3.151873 1 Li s + 115 1.470433 6 Li dyy 27 -1.426836 1 Li dyy + 98 -1.359947 6 Li s 26 1.110554 1 Li dxz + 114 -1.047541 6 Li dxz 10 1.039068 1 Li s + 20 -0.872354 1 Li dxz 117 0.827105 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.174748D+00 + MO Center= 3.3D-02, -1.2D+00, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.893444 6 Li dyz 107 -0.883519 6 Li dxy + 22 -0.878658 1 Li dyz 19 0.861117 1 Li dxy + 28 0.831785 1 Li dyz 116 -0.826805 6 Li dyz + 25 -0.819716 1 Li dxy 113 0.817378 6 Li dxy + 7 -0.567831 1 Li px 9 0.566937 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.184876D+00 + MO Center= -1.6D-01, -8.5D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.602666 2 H s 53 1.547975 4 H s + 123 -1.474463 7 Li s 65 -1.442249 5 Li s + 69 -1.162286 5 Li s 127 -1.159080 7 Li s + 6 1.119409 1 Li s 94 0.890893 6 Li s + 102 0.838186 6 Li s 21 -0.825826 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.196615D+00 + MO Center= -9.2D-02, -2.5D-01, -1.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.251188 4 H s 33 1.198268 2 H s + 79 -0.899922 5 Li dxz 137 0.892414 7 Li dxz + 85 0.884134 5 Li dxz 143 -0.879622 7 Li dxz + 65 0.709807 5 Li s 123 -0.658946 7 Li s + 19 0.492403 1 Li dxy 22 -0.484883 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.197651D+00 + MO Center= 5.0D-03, -1.1D+00, -7.5D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.471816 1 Li s 94 -2.316972 6 Li s + 14 -1.326854 1 Li s 98 -1.289670 6 Li s + 10 1.283199 1 Li s 102 1.279727 6 Li s + 108 1.119548 6 Li dxz 20 -1.072020 1 Li dxz + 114 -1.058712 6 Li dxz 26 1.042427 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.227723D+00 + MO Center= 1.9D-01, -6.1D-01, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.097191 1 Li s 102 -2.785364 6 Li s + 94 1.758721 6 Li s 6 -1.063719 1 Li s + 107 0.847168 6 Li dxy 113 -0.842621 6 Li dxy + 110 0.825052 6 Li dyz 116 -0.825051 6 Li dyz + 7 -0.806963 1 Li px 9 -0.793994 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.235558D+00 + MO Center= -1.2D-01, -3.5D-01, -1.1D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.830542 7 Li s 65 1.796882 5 Li s + 6 1.694915 1 Li s 94 1.435419 6 Li s + 32 0.979455 2 H s 52 0.966912 4 H s + 102 0.956019 6 Li s 27 -0.917400 1 Li dyy + 115 -0.916897 6 Li dyy 24 -0.798713 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.257624D+00 + MO Center= 4.5D-02, -8.7D-01, 4.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.592954 6 Li dyz 107 0.576096 6 Li dxy + 23 0.484344 1 Li dzz 18 -0.472988 1 Li dxx + 106 -0.471533 6 Li dxx 111 0.470255 6 Li dzz + 65 -0.464159 5 Li s 19 -0.451785 1 Li dxy + 22 0.451938 1 Li dyz 123 0.413072 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.275783D+00 + MO Center= -3.1D-02, -7.1D-01, -4.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.354532 7 Li s 65 3.324541 5 Li s + 94 2.052464 6 Li s 6 1.905750 1 Li s + 10 -1.092028 1 Li s 69 1.086621 5 Li s + 127 1.089696 7 Li s 98 -1.022322 6 Li s + 20 1.016541 1 Li dxz 144 -0.977615 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.290728D+00 + MO Center= -1.1D-01, -4.8D-01, -1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.026168 5 Li s 123 -3.995178 7 Li s + 88 -1.590770 5 Li dzz 141 1.589298 7 Li dxx + 83 -1.565491 5 Li dxx 146 1.564377 7 Li dzz + 86 -1.502021 5 Li dyy 144 1.493136 7 Li dyy + 80 -1.012393 5 Li dyy 138 1.003139 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.319083D+00 + MO Center= 2.7D-02, -6.1D-01, 2.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.817181 5 Li s 131 -0.786362 7 Li s + 138 0.523224 7 Li dyy 80 -0.520068 5 Li dyy + 111 0.520537 6 Li dzz 106 -0.516823 6 Li dxx + 18 0.470992 1 Li dxx 23 -0.469490 1 Li dzz + 38 -0.400693 2 H py 58 0.402620 4 H py + + Vector 131 Occ=0.000000D+00 E= 1.322630D+00 + MO Center= 9.5D-02, 1.9D+00, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.311474 3 H s 148 -5.295532 8 H s + 154 2.599680 8 H px 47 2.573963 3 H px + 156 2.561755 8 H pz 49 2.534464 3 H pz + 102 -2.388198 6 Li s 14 1.788059 1 Li s + 42 1.728062 3 H s 149 -1.578444 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.344359D+00 + MO Center= -4.8D-02, -2.6D-01, -5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.088976 1 Li s 73 -1.634151 5 Li s + 131 -1.628375 7 Li s 6 -1.321877 1 Li s + 8 -1.274680 1 Li py 68 1.181929 5 Li pz + 126 -1.186841 7 Li pz 102 1.180714 6 Li s + 66 -1.174690 5 Li px 96 -1.169935 6 Li py + + Vector 133 Occ=0.000000D+00 E= 1.470078D+00 + MO Center= -6.9D-02, -9.6D-02, -4.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.911679 7 Li s 65 12.802804 5 Li s + 6 10.242412 1 Li s 94 9.308252 6 Li s + 141 -4.333704 7 Li dxx 144 -4.348132 7 Li dyy + 146 -4.336781 7 Li dzz 83 -4.294370 5 Li dxx + 86 -4.315008 5 Li dyy 88 -4.303002 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.489049D+00 + MO Center= -1.3D-02, 7.6D-01, -1.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.579233 5 Li s 123 -16.534619 7 Li s + 86 -5.679818 5 Li dyy 144 5.656900 7 Li dyy + 83 -5.542931 5 Li dxx 88 -5.541015 5 Li dzz + 141 5.521956 7 Li dxx 146 5.539126 7 Li dzz + 61 -2.844376 5 Li s 119 2.836687 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.555672D+00 + MO Center= 2.6D-01, -7.5D-01, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.640257 6 Li s 6 11.824672 1 Li s + 65 -10.206769 5 Li s 123 -10.136418 7 Li s + 115 -5.971918 6 Li dyy 112 -5.877942 6 Li dxx + 117 -5.872228 6 Li dzz 27 -4.337234 1 Li dyy + 24 -4.132881 1 Li dxx 29 -4.139042 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.567206D+00 + MO Center= -2.7D-01, -1.4D+00, -2.8D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.300020 1 Li s 94 -14.711236 6 Li s + 24 -6.847969 1 Li dxx 29 -6.829728 1 Li dzz + 27 -6.320688 1 Li dyy 112 5.520497 6 Li dxx + 117 5.500592 6 Li dzz 115 4.985542 6 Li dyy + 14 3.836834 1 Li s 102 -3.510484 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.298788D+00 + MO Center= 5.8D-02, 1.8D+00, 6.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.648254 1 Li s 73 -1.582990 5 Li s + 69 -1.569833 5 Li s 131 -1.577535 7 Li s + 127 -1.568244 7 Li s 41 1.531372 3 H s + 148 1.531311 8 H s 102 1.421266 6 Li s + 42 -1.345659 3 H s 43 1.296122 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.319087D+00 + MO Center= 8.0D-02, 2.1D+00, 9.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.543005 8 H s 41 3.510161 3 H s + 102 2.146644 6 Li s 42 -2.120062 3 H s + 149 2.111593 8 H s 14 -1.898912 1 Li s + 43 1.744319 3 H s 150 -1.705687 8 H s + 147 1.131523 8 H s 40 -1.107155 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.367737D+00 + MO Center= 2.7D-01, -1.0D+00, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.105138 4 H s 32 -2.471922 2 H s + 51 -2.202940 4 H s 53 -1.751593 4 H s + 31 1.706775 2 H s 50 1.299943 4 H s + 33 1.231431 2 H s 30 -1.007491 2 H s + 131 0.981439 7 Li s 73 -0.866254 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.368161D+00 + MO Center= -2.9D-01, -7.0D-01, 2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.780153 2 H s 31 -2.123500 2 H s + 33 -2.132364 2 H s 52 2.029170 4 H s + 53 -1.734676 4 H s 51 -1.600964 4 H s + 30 1.250839 2 H s 50 0.942846 4 H s + 98 0.714894 6 Li s 94 0.695432 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.154051D+00 + MO Center= 7.2D-02, 2.1D+00, 8.3D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.734990 5 Li s 123 0.735870 7 Li s + 148 0.699837 8 H s 41 0.691200 3 H s + 44 0.530997 3 H px 151 -0.528412 8 H px + 46 0.523124 3 H pz 153 -0.520262 8 H pz + 42 -0.487070 3 H s 149 -0.488090 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.701970D+00 + MO Center= 5.9D-02, 1.8D+00, 7.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.599499 2 H s 46 0.594521 3 H pz + 52 -0.590572 4 H s 153 0.592440 8 H pz + 44 -0.585667 3 H px 151 -0.584311 8 H px + 49 -0.373204 3 H pz 47 0.367268 3 H px + 156 -0.369008 8 H pz 154 0.364173 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.730822D+00 + MO Center= 8.0D-02, 1.5D+00, 9.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.128207 5 Li s 123 1.129444 7 Li s + 14 -0.864320 1 Li s 152 0.836221 8 H py + 73 0.803374 5 Li s 131 0.791017 7 Li s + 45 0.736840 3 H py 102 -0.718900 6 Li s + 88 -0.672613 5 Li dzz 146 -0.667271 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.776069D+00 + MO Center= -1.0D-02, 1.9D-01, -1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.168509 6 Li s 6 1.160846 1 Li s + 14 -0.930960 1 Li s 102 0.711426 6 Li s + 98 0.687533 6 Li s 45 0.645067 3 H py + 10 -0.583710 1 Li s 54 -0.498666 4 H px + 48 -0.491820 3 H py 34 -0.484767 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.782857D+00 + MO Center= -6.7D-02, 6.3D-01, -6.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.965466 4 H s 32 0.959860 2 H s + 46 -0.590361 3 H pz 44 0.581538 3 H px + 65 0.480870 5 Li s 123 -0.464864 7 Li s + 49 0.446547 3 H pz 47 -0.440184 3 H px + 36 0.403253 2 H pz 54 -0.399599 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.785870D+00 + MO Center= 1.4D-01, 6.5D-01, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.925710 4 H s 32 0.918417 2 H s + 153 -0.592705 8 H pz 151 0.584025 8 H px + 156 0.450111 8 H pz 154 -0.443384 8 H px + 56 0.437425 4 H pz 34 -0.431163 2 H px + 35 -0.370715 2 H py 55 0.372395 4 H py + + Vector 147 Occ=0.000000D+00 E= 3.832823D+00 + MO Center= 5.8D-02, 8.5D-01, -2.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.310434 6 Li s 14 2.280821 1 Li s + 7 -0.808794 1 Li px 9 -0.773203 1 Li pz + 97 -0.755099 6 Li pz 95 -0.748279 6 Li px + 45 0.736865 3 H py 152 -0.683771 8 H py + 117 0.656349 6 Li dzz 112 0.650910 6 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.840691D+00 + MO Center= -5.3D-02, -9.6D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.681123 2 H pz 54 -0.662389 4 H px + 34 0.607147 2 H px 56 -0.573104 4 H pz + 39 -0.527313 2 H pz 57 0.512766 4 H px + 37 -0.469494 2 H px 59 0.443185 4 H pz + 9 -0.402585 1 Li pz 7 0.348037 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.864151D+00 + MO Center= 2.1D-02, -4.5D-01, 1.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.413360 2 H s 52 1.411930 4 H s + 65 -1.036441 5 Li s 123 -1.037902 7 Li s + 6 -0.767467 1 Li s 35 -0.737677 2 H py + 55 -0.736345 4 H py 38 0.617189 2 H py + 58 0.616753 4 H py 94 -0.545418 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.887643D+00 + MO Center= -2.9D-03, -1.1D+00, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.740467 4 H py 35 0.732465 2 H py + 58 0.652310 4 H py 38 -0.644668 2 H py + 67 0.514692 5 Li py 125 -0.505045 7 Li py + 73 0.471402 5 Li s 131 -0.469436 7 Li s + 56 0.440779 4 H pz 34 -0.427650 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.925461D+00 + MO Center= -2.7D-02, -1.1D+00, -5.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.581585 2 H px 56 0.582770 4 H pz + 36 -0.577916 2 H pz 54 -0.557700 4 H px + 94 0.534301 6 Li s 6 0.530328 1 Li s + 37 -0.508202 2 H px 59 -0.509223 4 H pz + 39 0.505591 2 H pz 57 0.488008 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.315126D+00 + MO Center= -6.6D-02, 6.7D-01, 3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.167241 7 Li s 65 3.079190 5 Li s + 118 1.175079 7 Li s 60 -1.142421 5 Li s + 119 -0.953033 7 Li s 61 0.926544 5 Li s + 144 0.791598 7 Li dyy 141 0.786359 7 Li dxx + 146 0.789128 7 Li dzz 83 -0.769042 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.324203D+00 + MO Center= 1.2D-02, -1.1D+00, -2.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.042773 1 Li s 94 -3.036998 6 Li s + 89 1.093390 6 Li s 1 -1.059103 1 Li s + 65 -1.046548 5 Li s 123 -1.023832 7 Li s + 90 -0.874281 6 Li s 2 0.840402 1 Li s + 115 0.795882 6 Li dyy 112 0.759942 6 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.327469D+00 + MO Center= -1.0D-02, 4.4D-01, -9.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.924165 5 Li s 123 2.839992 7 Li s + 60 -1.106418 5 Li s 94 -1.110796 6 Li s + 6 1.081439 1 Li s 118 -1.074372 7 Li s + 61 0.911089 5 Li s 119 0.884694 7 Li s + 86 -0.706683 5 Li dyy 144 -0.686816 7 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.382500D+00 + MO Center= -2.5D-02, -1.4D+00, -3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.999388 1 Li s 94 3.008994 6 Li s + 1 -1.133341 1 Li s 89 -1.133101 6 Li s + 2 0.931136 1 Li s 90 0.927587 6 Li s + 112 -0.769582 6 Li dxx 117 -0.769786 6 Li dzz + 24 -0.755427 1 Li dxx 29 -0.755366 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.942424D+00 + MO Center= 7.1D-02, 2.1D+00, 8.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.440992 3 H s 148 -1.447655 8 H s + 47 0.938731 3 H px 154 0.940992 8 H px + 49 0.924402 3 H pz 156 0.926952 8 H pz + 42 0.893783 3 H s 149 -0.893974 8 H s + 102 -0.886890 6 Li s 14 0.862979 1 Li s alpha - beta orbital overlaps @@ -48409,72 +75903,72 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 13 12 16 15 19 17 18 20 - overlap 0.777 0.744 0.969 0.872 0.977 0.959 0.747 0.776 0.897 0.857 + overlap 0.777 0.744 0.969 0.872 0.977 0.959 0.742 0.775 0.898 0.859 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 27 24 26 21 25 28 29 30 - overlap 0.811 0.869 0.960 0.701 0.490 0.936 0.778 0.704 0.815 0.646 + beta 22 23 27 24 26 21 25 26 29 30 + overlap 0.811 0.869 0.961 0.705 0.493 0.937 0.788 0.682 0.812 0.755 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 37 36 34 38 39 40 - overlap 0.698 0.968 0.918 0.877 0.742 0.662 0.754 0.858 0.804 0.594 + beta 32 31 33 35 36 37 34 38 39 41 + overlap 0.821 0.970 0.928 0.883 0.923 0.716 0.723 0.873 0.780 0.581 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 47 48 46 49 50 - overlap 0.726 0.885 0.913 0.876 0.922 0.825 0.908 0.836 0.946 0.968 + overlap 0.718 0.886 0.919 0.883 0.925 0.889 0.910 0.902 0.945 0.967 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 56 54 55 51 52 57 58 60 59 - overlap 0.733 0.745 0.980 0.950 0.616 0.928 0.940 0.942 0.859 0.847 + overlap 0.727 0.748 0.980 0.954 0.612 0.929 0.939 0.940 0.858 0.847 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 67 66 68 69 70 - overlap 0.976 0.847 0.949 0.953 0.854 0.943 0.935 0.921 0.887 0.976 + overlap 0.976 0.847 0.949 0.953 0.854 0.943 0.935 0.921 0.886 0.976 alpha 71 72 73 74 75 76 77 78 79 80 beta 73 72 71 74 75 76 78 77 79 80 - overlap 0.665 0.719 0.764 0.957 0.957 0.969 0.981 0.969 0.969 0.993 + overlap 0.663 0.716 0.764 0.957 0.957 0.969 0.981 0.969 0.969 0.993 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 85 85 87 89 90 - overlap 0.941 0.950 0.995 0.877 0.991 0.693 0.652 0.992 0.845 0.989 + overlap 0.941 0.950 0.995 0.877 0.991 0.694 0.652 0.992 0.845 0.989 alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 93 93 94 95 96 98 99 100 - overlap 0.755 0.947 0.725 0.607 0.978 0.805 0.804 0.989 0.997 0.994 + overlap 0.755 0.947 0.724 0.608 0.978 0.804 0.803 0.989 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.966 0.967 0.816 0.779 0.998 0.953 0.999 0.993 0.999 0.995 + overlap 0.966 0.967 0.816 0.778 0.998 0.953 0.999 0.993 0.999 0.995 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 - overlap 0.992 0.834 0.784 0.831 0.773 0.747 0.704 0.881 0.745 0.825 + overlap 0.992 0.834 0.783 0.831 0.773 0.748 0.705 0.881 0.746 0.825 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 131 - overlap 0.989 0.921 0.985 0.867 0.964 0.971 0.987 0.984 0.968 0.989 + overlap 0.989 0.920 0.985 0.867 0.964 0.971 0.987 0.984 0.968 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 136 135 138 137 140 139 - overlap 0.971 0.987 0.992 0.998 0.997 0.994 0.984 0.999 0.975 0.975 + overlap 0.971 0.987 0.992 0.998 0.997 0.994 0.984 0.999 0.975 0.976 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 145 144 146 149 148 147 150 - overlap 0.992 0.966 0.941 0.715 0.964 0.705 0.932 0.953 0.949 0.998 + overlap 0.992 0.966 0.941 0.710 0.964 0.700 0.932 0.953 0.949 0.998 alpha 151 152 153 154 155 156 @@ -48489,13 +75983,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.02995623 y = -0.46438208 z = -0.03095361 + x = -0.02993846 y = -0.46429250 z = -0.03093662 moments of inertia (a.u.) ------------------ - 373.309990701601 -0.524642603167 88.498317811393 - -0.524642603167 434.896626118793 -0.034087992285 - 88.498317811393 -0.034087992285 370.351782246467 + 373.299686775753 -0.525080759748 88.490776595287 + -0.525080759748 434.874030741849 -0.034390107327 + 88.490776595287 -0.034390107327 370.340840577298 Multipole analysis of the density --------------------------------- @@ -48504,16 +75998,16 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.034180 0.233605 0.089548 -0.288973 - 1 0 1 0 0.141415 1.689847 2.521143 -4.069576 - 1 0 0 1 0.042468 0.236139 0.100667 -0.294339 + 1 1 0 0 0.034147 0.233427 0.089504 -0.288783 + 1 0 1 0 0.141395 1.689190 2.520824 -4.068619 + 1 0 0 1 0.042429 0.235965 0.100621 -0.294157 - 2 2 0 0 -4.525650 -58.636574 -43.754381 97.865306 - 2 1 1 0 0.296080 -0.172712 -0.623855 1.092647 - 2 1 0 1 -9.193176 13.661836 19.733235 -42.588247 - 2 0 2 0 -6.587110 -52.962329 -45.978301 92.353520 - 2 0 1 1 0.238112 -0.146571 -0.598869 0.983552 - 2 0 0 2 -4.238733 -59.124922 -44.397835 99.284024 + 2 2 0 0 -4.525781 -58.633463 -43.752450 97.860132 + 2 1 1 0 0.295984 -0.172737 -0.623726 1.092447 + 2 1 0 1 -9.192036 13.660880 19.731872 -42.584787 + 2 0 2 0 -6.586198 -52.959578 -45.975338 92.348719 + 2 0 1 1 0.238049 -0.146519 -0.598668 0.983237 + 2 0 0 2 -4.238898 -59.122029 -44.395952 99.279083 Line search: step= 1.00 grad=-9.1D-05 hess= 6.7D-06 energy= -29.690113 mode=restrict @@ -48531,14 +76025,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.16693483 -1.35327188 -1.15574906 - 2 h 1.0000 -1.13193992 -1.10180790 1.11413554 - 3 h 1.0000 -0.23521474 2.19916351 -0.21892971 - 4 h 1.0000 1.10475545 -1.09278549 -1.15654383 - 5 li 3.0000 1.66777517 0.67452452 -1.73919421 - 6 li 3.0000 1.11716086 -1.42256811 1.09184376 - 7 li 3.0000 -1.71627503 0.65847821 1.70101509 - 8 h 1.0000 0.38541954 2.14845925 0.39238189 + 1 li 3.0000 -1.16694809 -1.35335719 -1.15576581 + 2 h 1.0000 -1.13183424 -1.10155746 1.11401934 + 3 h 1.0000 -0.23523909 2.19871542 -0.21895925 + 4 h 1.0000 1.10463721 -1.09253041 -1.15642727 + 5 li 3.0000 1.66777563 0.67480601 -1.73909821 + 6 li 3.0000 1.11717222 -1.42266314 1.09185652 + 7 li 3.0000 -1.71617559 0.65875670 1.70101762 + 8 h 1.0000 0.38535846 2.14802218 0.39231652 Atomic Mass ----------- @@ -48547,13 +76041,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 18.1548980663 + Effective nuclear repulsion energy (a.u.) 18.1553221347 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.3246571094 -4.1110656758 -0.3310976632 + -0.3242867474 -4.1096308405 -0.3307403493 NWChem DFT Module @@ -48587,9 +76081,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -48613,7 +76107,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -48625,1968 +76119,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 757.3 - Time prior to 1st pass: 757.3 + Time after variat. SCF: 53.8 + Time prior to 1st pass: 53.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6902651425 -4.78D+01 3.52D-04 1.79D-05 761.3 - 7.95D-05 1.53D-05 - d= 0,ls=0.0,diis 2 -29.6902743342 -9.19D-06 2.68D-04 8.35D-06 765.8 - 2.59D-05 5.20D-06 - d= 0,ls=0.0,diis 3 -29.6902750844 -7.50D-07 2.41D-04 4.44D-06 770.1 - 1.37D-05 2.40D-06 - d= 0,ls=0.0,diis 4 -29.6902808707 -5.79D-06 9.44D-05 1.86D-06 774.4 - 6.49D-06 1.09D-06 - d= 0,ls=0.0,diis 5 -29.6902846853 -3.81D-06 2.68D-05 1.14D-08 778.9 + d= 0,ls=0.0,diis 1 -29.6902651055 -4.78D+01 3.49D-04 1.78D-05 54.0 + 7.93D-05 1.52D-05 + d= 0,ls=0.0,diis 2 -29.6902742565 -9.15D-06 2.67D-04 8.31D-06 54.3 + 2.58D-05 5.20D-06 + d= 0,ls=0.0,diis 3 -29.6902750379 -7.81D-07 2.40D-04 4.40D-06 54.5 + 1.36D-05 2.39D-06 + d= 0,ls=0.0,diis 4 -29.6902807460 -5.71D-06 9.44D-05 1.86D-06 54.8 + 6.48D-06 1.09D-06 + d= 0,ls=0.0,diis 5 -29.6902845651 -3.82D-06 2.65D-05 1.12D-08 55.0 2.17D-06 1.05D-08 - d= 0,ls=0.0,diis 6 -29.6902847007 -1.54D-08 4.83D-06 5.72D-09 783.1 - 9.87D-07 4.04D-09 + d= 0,ls=0.0,diis 6 -29.6902845806 -1.54D-08 4.69D-06 5.73D-09 55.2 + 9.74D-07 4.05D-09 - Total DFT energy = -29.690284700691 - One electron energy = -74.928022575385 - Coulomb energy = 32.903938001950 - Exchange-Corr. energy = -5.821098193582 - Nuclear repulsion energy = 18.154898066326 + Total DFT energy = -29.690284580553 + One electron energy = -74.928912794507 + Coulomb energy = 32.904413556400 + Exchange-Corr. energy = -5.821107477187 + Nuclear repulsion energy = 18.155322134741 - Numeric. integr. density = 14.999986462150 + Numeric. integr. density = 14.999986467775 - Total iterative time = 25.8s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.788948D+00 + Vector 1 Occ=1.000000D+00 E=-1.788944D+00 MO Center= -1.7D+00, 6.6D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587327 7 Li s 119 0.435171 7 Li s + 123 0.095234 7 Li s 144 -0.039645 7 Li dyy + 141 -0.038689 7 Li dxx 146 -0.038527 7 Li dzz + 73 0.031572 5 Li s 127 0.025927 7 Li s + 131 -0.025579 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.788806D+00 + Vector 2 Occ=1.000000D+00 E=-1.788803D+00 MO Center= 1.7D+00, 6.8D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587326 5 Li s 61 0.435157 5 Li s + 65 0.095272 5 Li s 86 -0.039718 5 Li dyy + 88 -0.038784 5 Li dzz 83 -0.038474 5 Li dxx + 131 0.031630 7 Li s 69 0.025956 5 Li s + 73 -0.025657 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764746D+00 + Vector 3 Occ=1.000000D+00 E=-1.764740D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586192 6 Li s 90 0.429869 6 Li s + 89 0.586176 6 Li s 90 0.429858 6 Li s + 94 0.118942 6 Li s 112 -0.047757 6 Li dxx + 117 -0.047691 6 Li dzz 1 0.046950 1 Li s + 115 -0.047014 6 Li dyy 2 0.034846 1 Li s + 98 0.027166 6 Li s 102 -0.025352 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.764158D+00 + Vector 4 Occ=1.000000D+00 E=-1.764155D+00 MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.586243 1 Li s 2 0.429777 1 Li s + 1 0.586226 1 Li s 2 0.429766 1 Li s + 6 0.117836 1 Li s 24 -0.048129 1 Li dxx + 29 -0.048070 1 Li dzz 27 -0.046920 1 Li dyy + 89 -0.047113 6 Li s 90 -0.034187 6 Li s + 10 0.028500 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.139394D-01 + Vector 5 Occ=1.000000D+00 E=-4.139580D-01 MO Center= 7.2D-02, 2.1D+00, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237983 3 H s 148 0.237110 8 H s - 149 0.185773 8 H s 42 0.183313 3 H s - 40 0.173621 3 H s 147 0.173557 8 H s + 41 0.237981 3 H s 148 0.237108 8 H s + 149 0.185755 8 H s 42 0.183297 3 H s + 40 0.173623 3 H s 147 0.173559 8 H s + 14 -0.061067 1 Li s 73 0.055584 5 Li s + 131 0.055339 7 Li s 102 -0.048943 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.895102D-01 + Vector 6 Occ=1.000000D+00 E=-2.895022D-01 MO Center= -1.7D-02, -9.2D-01, -1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.224405 1 Li s 32 0.217646 2 H s - 52 0.216972 4 H s 94 0.215987 6 Li s - 31 0.167454 2 H s 51 0.167011 4 H s + 6 0.224380 1 Li s 32 0.217645 2 H s + 52 0.216973 4 H s 94 0.215973 6 Li s + 31 0.167458 2 H s 51 0.167018 4 H s + 65 0.133259 5 Li s 123 0.133154 7 Li s + 30 0.111079 2 H s 50 0.110831 4 H s - Vector 7 Occ=1.000000D+00 E=-2.584845D-01 + Vector 7 Occ=1.000000D+00 E=-2.584706D-01 MO Center= -1.3D-02, -9.7D-01, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252540 2 H s 52 -0.252816 4 H s - 31 0.189562 2 H s 51 -0.189894 4 H s - 65 -0.165393 5 Li s 123 0.164914 7 Li s + 32 0.252561 2 H s 52 -0.252835 4 H s + 31 0.189564 2 H s 51 -0.189894 4 H s + 65 -0.165390 5 Li s 123 0.164912 7 Li s + 30 0.122945 2 H s 50 -0.123194 4 H s + 97 0.069627 6 Li pz 9 0.068820 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.664923D-01 - MO Center= -8.9D-02, 3.1D-01, -8.5D-02, r^2= 1.0D+01 + Vector 8 Occ=1.000000D+00 E=-1.664883D-01 + MO Center= -8.8D-02, 3.1D-01, -8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.568490 1 Li s 102 -0.557796 6 Li s - 98 -0.503727 6 Li s 10 0.497551 1 Li s - 150 -0.338123 8 H s 43 0.320136 3 H s - 6 0.211622 1 Li s 94 -0.202998 6 Li s - 149 -0.199166 8 H s 42 0.192263 3 H s + 14 0.568669 1 Li s 102 -0.558128 6 Li s + 98 -0.503582 6 Li s 10 0.497434 1 Li s + 150 -0.338318 8 H s 43 0.320344 3 H s + 6 0.211587 1 Li s 94 -0.202978 6 Li s + 149 -0.199184 8 H s 42 0.192292 3 H s - Vector 9 Occ=0.000000D+00 E=-1.478255D-01 + Vector 9 Occ=0.000000D+00 E=-1.478194D-01 MO Center= 6.4D-02, 9.5D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.394417 1 Li s 98 0.306373 6 Li s - 127 0.216993 7 Li s 69 0.207636 5 Li s - 123 0.197586 7 Li s 65 0.191569 5 Li s - 14 0.178824 1 Li s 33 -0.154884 2 H s - 53 -0.155319 4 H s + 10 0.394551 1 Li s 98 0.306515 6 Li s + 127 0.216565 7 Li s 69 0.207208 5 Li s + 123 0.197628 7 Li s 65 0.191608 5 Li s + 14 0.177202 1 Li s 33 -0.154770 2 H s + 53 -0.155210 4 H s 12 0.148889 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.448617D-01 + Vector 10 Occ=0.000000D+00 E=-1.448588D-01 MO Center= 2.5D-02, 1.6D+00, -5.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.363982 5 Li s 127 -0.357209 7 Li s - 131 -0.286379 7 Li s 73 0.283986 5 Li s - 65 0.222786 5 Li s 123 -0.219012 7 Li s - 71 0.176590 5 Li py 129 -0.172853 7 Li py + 69 0.363745 5 Li s 127 -0.356984 7 Li s + 131 -0.289461 7 Li s 73 0.287146 5 Li s + 65 0.222833 5 Li s 123 -0.219052 7 Li s + 71 0.176662 5 Li py 129 -0.172919 7 Li py + 52 -0.122679 4 H s 32 0.120825 2 H s - Vector 11 Occ=0.000000D+00 E=-1.245480D-01 + Vector 11 Occ=0.000000D+00 E=-1.245429D-01 MO Center= -2.2D-02, -2.8D-01, -3.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.926699 6 Li s 73 -0.807186 5 Li s - 131 -0.803150 7 Li s 14 0.765665 1 Li s - 98 0.541250 6 Li s 33 -0.473615 2 H s - 53 -0.471933 4 H s 10 0.345442 1 Li s - 130 -0.223390 7 Li pz 70 -0.221507 5 Li px + 102 0.928496 6 Li s 73 -0.808961 5 Li s + 131 -0.804722 7 Li s 14 0.767664 1 Li s + 98 0.541069 6 Li s 33 -0.473762 2 H s + 53 -0.472089 4 H s 10 0.345617 1 Li s + 130 -0.223396 7 Li pz 70 -0.221513 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.172978D-01 + Vector 12 Occ=0.000000D+00 E=-1.172890D-01 MO Center= -3.0D-02, 6.6D-02, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.234504 5 Li px 130 -0.222702 7 Li pz - 66 0.198178 5 Li px 128 -0.196613 7 Li px - 126 -0.189901 7 Li pz 124 -0.186521 7 Li px - 72 0.185095 5 Li pz 68 0.177910 5 Li pz + 70 0.234645 5 Li px 130 -0.222739 7 Li pz + 66 0.198174 5 Li px 128 -0.196772 7 Li px + 126 -0.189841 7 Li pz 124 -0.186540 7 Li px + 72 0.185163 5 Li pz 68 0.177877 5 Li pz + 95 0.138464 6 Li px 97 -0.138890 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.169858D-01 + Vector 13 Occ=0.000000D+00 E=-1.169777D-01 MO Center= -1.4D-01, -2.3D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.680444 1 Li s 102 0.399075 6 Li s - 73 -0.361722 5 Li s 131 -0.361296 7 Li s - 100 -0.266311 6 Li py 10 0.257629 1 Li s - 12 -0.258731 1 Li py 127 -0.243845 7 Li s - 69 -0.241495 5 Li s 150 0.208262 8 H s + 14 0.682477 1 Li s 102 0.401288 6 Li s + 73 -0.364074 5 Li s 131 -0.363347 7 Li s + 100 -0.266532 6 Li py 12 -0.258915 1 Li py + 10 0.257070 1 Li s 127 -0.243913 7 Li s + 69 -0.241539 5 Li s 150 0.208397 8 H s - Vector 14 Occ=0.000000D+00 E=-1.100486D-01 + Vector 14 Occ=0.000000D+00 E=-1.100472D-01 MO Center= 1.1D-01, -6.3D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.990077 8 H s 43 0.977876 3 H s - 102 0.899987 6 Li s 14 -0.767221 1 Li s - 149 -0.349497 8 H s 42 0.343577 3 H s - 6 -0.275114 1 Li s 94 0.270688 6 Li s - 100 -0.239739 6 Li py 11 0.205128 1 Li px + 150 -0.990156 8 H s 43 0.977922 3 H s + 102 0.902405 6 Li s 14 -0.768137 1 Li s + 149 -0.349439 8 H s 42 0.343539 3 H s + 6 -0.275071 1 Li s 94 0.270664 6 Li s + 100 -0.239751 6 Li py 11 0.205122 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.152222D-02 - MO Center= -1.1D-01, -6.3D-01, 4.3D-03, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.151043D-02 + MO Center= -1.1D-01, -6.3D-01, 3.7D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.362997 5 Li s 131 -1.290879 7 Li s - 69 -0.690248 5 Li s 127 0.679953 7 Li s - 72 -0.449291 5 Li pz 128 0.448977 7 Li px - 130 -0.432631 7 Li pz 70 0.421501 5 Li px - 129 0.369547 7 Li py 75 -0.360714 5 Li py + 73 1.384303 5 Li s 131 -1.312818 7 Li s + 69 -0.691332 5 Li s 127 0.681150 7 Li s + 72 -0.449625 5 Li pz 128 0.449232 7 Li px + 130 -0.432914 7 Li pz 70 0.421837 5 Li px + 129 0.370257 7 Li py 75 -0.361150 5 Li py - Vector 16 Occ=0.000000D+00 E=-9.038254D-02 - MO Center= 1.3D-01, 2.6D+00, 2.8D-02, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-9.035665D-02 + MO Center= 1.3D-01, 2.6D+00, 2.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.248975 1 Li s 131 -2.238806 7 Li s - 73 -2.193089 5 Li s 102 1.779695 6 Li s - 53 -0.736965 4 H s 33 -0.731045 2 H s - 71 -0.568081 5 Li py 129 -0.559998 7 Li py - 16 0.457570 1 Li py 134 0.453762 7 Li pz + 14 2.243463 1 Li s 131 -2.235645 7 Li s + 73 -2.189564 5 Li s 102 1.778639 6 Li s + 53 -0.739843 4 H s 33 -0.734017 2 H s + 71 -0.570534 5 Li py 129 -0.562599 7 Li py + 16 0.455205 1 Li py 134 0.452313 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.837190D-02 - MO Center= 5.4D-01, 9.8D-01, 5.4D-01, r^2= 4.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.835341D-02 + MO Center= 5.4D-01, 9.7D-01, 5.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.403437 1 Li s 102 -5.927706 6 Li s - 98 1.957252 6 Li s 10 -1.596441 1 Li s - 15 0.874889 1 Li px 17 0.863991 1 Li pz - 103 0.775810 6 Li px 105 0.761016 6 Li pz - 104 -0.697354 6 Li py 16 0.631084 1 Li py + 14 6.485069 1 Li s 102 -6.016146 6 Li s + 98 1.957617 6 Li s 10 -1.595970 1 Li s + 15 0.883154 1 Li px 17 0.872406 1 Li pz + 103 0.784713 6 Li px 105 0.769479 6 Li pz + 104 -0.709323 6 Li py 16 0.641521 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.661989D-02 - MO Center= -5.5D-01, 9.3D-02, -5.4D-01, r^2= 4.2D+01 + Vector 18 Occ=0.000000D+00 E=-7.659185D-02 + MO Center= -5.5D-01, 9.6D-02, -5.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.450038 5 Li s 131 3.463078 7 Li s - 14 -2.839405 1 Li s 102 -2.850039 6 Li s - 10 -1.241034 1 Li s 53 0.840992 4 H s - 33 0.832273 2 H s 98 -0.789001 6 Li s - 69 -0.734653 5 Li s 127 -0.724392 7 Li s + 73 3.459832 5 Li s 131 3.470665 7 Li s + 102 -2.875986 6 Li s 14 -2.829430 1 Li s + 10 -1.243017 1 Li s 53 0.844375 4 H s + 33 0.835599 2 H s 98 -0.789002 6 Li s + 69 -0.739959 5 Li s 127 -0.729565 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.225278D-02 - MO Center= 1.9D-01, -9.3D-01, 1.8D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.221335D-02 + MO Center= 1.9D-01, -9.4D-01, 1.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.018182 2 H s 53 -1.014035 4 H s - 73 0.856727 5 Li s 127 -0.855609 7 Li s - 69 0.844954 5 Li s 131 -0.844302 7 Li s - 130 0.759673 7 Li pz 70 -0.746320 5 Li px - 72 0.724176 5 Li pz 128 -0.720156 7 Li px + 33 1.022278 2 H s 53 -1.018254 4 H s + 127 -0.855556 7 Li s 69 0.844799 5 Li s + 73 0.817737 5 Li s 131 -0.803899 7 Li s + 130 0.761513 7 Li pz 70 -0.748218 5 Li px + 72 0.725855 5 Li pz 128 -0.721835 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.927084D-02 + Vector 20 Occ=0.000000D+00 E=-6.923417D-02 MO Center= -1.6D-01, -3.2D+00, -1.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.215309 6 Li s 33 1.142894 2 H s - 53 1.143779 4 H s 14 -1.006065 1 Li s - 10 0.739794 1 Li s 69 -0.608147 5 Li s - 127 -0.600243 7 Li s 98 0.500853 6 Li s - 99 0.370729 6 Li px 101 0.364936 6 Li pz + 102 1.257839 6 Li s 33 -1.146083 2 H s + 53 -1.146346 4 H s 14 1.067861 1 Li s + 10 -0.744242 1 Li s 69 0.606074 5 Li s + 127 0.598649 7 Li s 98 -0.505344 6 Li s + 99 -0.372820 6 Li px 101 -0.366879 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.671686D-02 + Vector 21 Occ=0.000000D+00 E=-6.668586D-02 MO Center= -1.1D-01, -1.3D+00, -1.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.742631 1 Li s 102 -5.640701 6 Li s - 150 -2.484547 8 H s 43 2.438299 3 H s - 103 0.602061 6 Li px 105 0.590977 6 Li pz - 15 0.478841 1 Li px 17 0.471303 1 Li pz - 74 0.449027 5 Li px 132 0.441233 7 Li px + 14 5.725408 1 Li s 102 -5.621467 6 Li s + 150 -2.489305 8 H s 43 2.444094 3 H s + 103 0.604182 6 Li px 105 0.594063 6 Li pz + 15 0.479887 1 Li px 17 0.472109 1 Li pz + 74 0.445766 5 Li px 134 0.438039 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.641144D-02 - MO Center= -3.8D-01, 3.1D+00, -3.5D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.631351D-02 + MO Center= -3.8D-01, 3.1D+00, -3.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.444403 5 Li s 131 -3.410788 7 Li s - 127 1.536675 7 Li s 69 -1.527358 5 Li s - 33 -0.888885 2 H s 53 0.876977 4 H s - 74 -0.847871 5 Li px 134 0.847814 7 Li pz - 129 -0.805465 7 Li py 71 0.800019 5 Li py + 73 3.631087 5 Li s 131 -3.595588 7 Li s + 127 1.561642 7 Li s 69 -1.551887 5 Li s + 33 -0.910578 2 H s 53 0.898698 4 H s + 74 -0.876324 5 Li px 134 0.876674 7 Li pz + 129 -0.816632 7 Li py 71 0.811022 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.268995D-02 - MO Center= 2.0D-01, 9.1D-01, 3.6D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.259138D-02 + MO Center= 1.4D-01, 8.8D-01, 4.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.008769 7 Li px 76 0.952572 5 Li pz - 134 -0.893311 7 Li pz 74 0.768110 5 Li px - 73 0.558276 5 Li s 101 0.317271 6 Li pz - 11 0.313927 1 Li px 99 -0.298326 6 Li px - 13 -0.294166 1 Li pz 130 -0.275054 7 Li pz + 132 1.014206 7 Li px 76 -0.919227 5 Li pz + 134 0.914940 7 Li pz 74 -0.711471 5 Li px + 73 -0.630467 5 Li s 11 -0.321801 1 Li px + 101 -0.320684 6 Li pz 130 0.299646 7 Li pz + 99 0.293269 6 Li px 14 0.290063 1 Li s - Vector 24 Occ=0.000000D+00 E=-6.253236D-02 - MO Center= -5.7D-01, -7.0D-01, -7.3D-01, r^2= 4.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.249693D-02 + MO Center= -4.9D-01, -7.0D-01, -7.5D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.040275 1 Li s 16 2.508269 1 Li py - 131 -2.067500 7 Li s 73 -2.034746 5 Li s - 104 -1.813857 6 Li py 74 1.191128 5 Li px - 102 1.106805 6 Li s 134 1.091634 7 Li pz - 100 -0.797948 6 Li py 150 -0.798584 8 H s + 14 2.838245 1 Li s 16 2.473903 1 Li py + 131 -1.962170 7 Li s 73 -1.902589 5 Li s + 104 -1.817766 6 Li py 74 1.192635 5 Li px + 102 1.072377 6 Li s 134 1.034557 7 Li pz + 100 -0.802939 6 Li py 150 -0.800756 8 H s - Vector 25 Occ=0.000000D+00 E=-6.198488D-02 - MO Center= 8.5D-01, -3.1D-01, 8.3D-01, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-6.192381D-02 + MO Center= 8.3D-01, -3.5D-01, 8.1D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.561404 5 Li s 102 8.584382 6 Li s - 131 -8.583949 7 Li s 14 8.513814 1 Li s - 104 2.013217 6 Li py 76 -1.574350 5 Li pz - 132 -1.573174 7 Li px 75 1.300558 5 Li py - 133 1.286501 7 Li py 134 1.053477 7 Li pz + 102 8.475281 6 Li s 131 -8.487646 7 Li s + 14 8.421610 1 Li s 73 -8.458235 5 Li s + 104 1.964084 6 Li py 76 -1.538154 5 Li pz + 132 -1.538665 7 Li px 75 1.280209 5 Li py + 133 1.267246 7 Li py 134 1.042666 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.970036D-02 - MO Center= -2.5D-01, -2.0D+00, -2.6D-01, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.965083D-02 + MO Center= -2.5D-01, -2.0D+00, -2.6D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.439668 1 Li pz 15 2.394890 1 Li px - 105 2.244249 6 Li pz 103 -2.215106 6 Li px - 132 -1.242082 7 Li px 76 1.231885 5 Li pz - 74 1.205751 5 Li px 134 -1.180795 7 Li pz - 13 -0.753799 1 Li pz 11 0.741450 1 Li px + 17 -2.428389 1 Li pz 15 2.383799 1 Li px + 105 2.228912 6 Li pz 103 -2.200188 6 Li px + 132 -1.230521 7 Li px 76 1.220909 5 Li pz + 74 1.205452 5 Li px 134 -1.180793 7 Li pz + 13 -0.758933 1 Li pz 11 0.746517 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.889035D-02 - MO Center= -1.3D-02, 1.0D+00, -4.7D-02, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.864374D-02 + MO Center= -1.9D-02, 1.0D+00, -5.2D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.533707 1 Li s 102 2.514268 6 Li s - 131 -2.517176 7 Li s 73 -2.494303 5 Li s - 10 2.364819 1 Li s 98 2.165790 6 Li s - 69 -1.571221 5 Li s 127 -1.562685 7 Li s - 76 -0.890316 5 Li pz 132 -0.877325 7 Li px + 14 2.479472 1 Li s 131 -2.441366 7 Li s + 10 2.415316 1 Li s 73 -2.408285 5 Li s + 102 2.409489 6 Li s 98 2.208336 6 Li s + 69 -1.628830 5 Li s 127 -1.619443 7 Li s + 76 -0.871143 5 Li pz 132 -0.860617 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.065130D-02 - MO Center= -3.3D-02, -2.1D+00, -3.8D-02, r^2= 5.6D+01 + Vector 28 Occ=0.000000D+00 E=-5.047815D-02 + MO Center= -3.5D-02, -2.1D+00, -4.3D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.435174 6 Li s 73 -12.140995 5 Li s - 131 -12.076678 7 Li s 14 11.586071 1 Li s - 16 3.375873 1 Li py 104 3.261497 6 Li py - 33 -1.863820 2 H s 53 -1.857964 4 H s - 103 -1.563347 6 Li px 105 -1.520674 6 Li pz + 102 13.282766 6 Li s 73 -12.049012 5 Li s + 131 -12.018777 7 Li s 14 11.581658 1 Li s + 16 3.357316 1 Li py 104 3.236291 6 Li py + 33 -1.877896 2 H s 53 -1.875584 4 H s + 103 -1.534455 6 Li px 134 1.501371 7 Li pz - Vector 29 Occ=0.000000D+00 E=-4.801884D-02 + Vector 29 Occ=0.000000D+00 E=-4.790782D-02 MO Center= -2.3D-01, -1.0D+00, -2.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.115027 1 Li s 102 -9.285997 6 Li s - 15 2.875504 1 Li px 17 2.799927 1 Li pz - 103 2.603095 6 Li px 105 2.530890 6 Li pz - 150 -1.922445 8 H s 43 1.758285 3 H s - 10 1.052814 1 Li s 73 -0.962753 5 Li s + 14 10.993441 1 Li s 102 -9.231000 6 Li s + 15 2.852995 1 Li px 17 2.777219 1 Li pz + 103 2.588395 6 Li px 105 2.514831 6 Li pz + 150 -1.919418 8 H s 43 1.756254 3 H s + 10 1.038273 1 Li s 73 -0.933780 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.674700D-02 - MO Center= 1.2D-01, -1.5D+00, 1.1D-01, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.661802D-02 + MO Center= 1.2D-01, -1.5D+00, 1.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.776576 5 Li s 131 -14.666822 7 Li s - 69 3.333266 5 Li s 127 -3.326622 7 Li s - 105 2.681910 6 Li pz 103 -2.614422 6 Li px - 17 2.404300 1 Li pz 15 -2.354944 1 Li px - 75 -2.313360 5 Li py 33 2.271262 2 H s + 73 15.155315 5 Li s 131 -15.035997 7 Li s + 69 3.333686 5 Li s 127 -3.324301 7 Li s + 105 2.703271 6 Li pz 103 -2.633116 6 Li px + 17 2.434056 1 Li pz 15 -2.383762 1 Li px + 75 -2.335343 5 Li py 133 2.299922 7 Li py - Vector 31 Occ=0.000000D+00 E=-4.379927D-02 - MO Center= -5.5D-02, -1.2D+00, -2.3D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.342790D-02 + MO Center= -5.3D-02, -1.2D+00, -2.7D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.846457 5 Li s 131 -7.715804 7 Li s - 134 2.064980 7 Li pz 74 -2.052202 5 Li px - 76 2.047362 5 Li pz 132 -1.994261 7 Li px - 33 0.774107 2 H s 53 -0.768855 4 H s - 17 0.565003 1 Li pz 15 -0.556609 1 Li px + 73 6.956188 5 Li s 131 -6.849216 7 Li s + 134 1.907327 7 Li pz 74 -1.895805 5 Li px + 76 1.890993 5 Li pz 132 -1.844404 7 Li px + 33 0.767002 2 H s 53 -0.762105 4 H s + 133 -0.547931 7 Li py 75 0.502541 5 Li py - Vector 32 Occ=0.000000D+00 E=-4.198648D-02 - MO Center= 7.6D-02, 1.3D+00, 4.2D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-4.159007D-02 + MO Center= 7.2D-02, 1.3D+00, 4.5D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.419049 6 Li s 131 -15.839907 7 Li s - 73 -15.760349 5 Li s 14 15.539631 1 Li s - 75 3.545417 5 Li py 133 3.526141 7 Li py - 104 2.431698 6 Li py 16 2.221954 1 Li py - 134 2.051867 7 Li pz 74 1.977679 5 Li px + 102 16.138596 6 Li s 73 -15.571444 5 Li s + 131 -15.627483 7 Li s 14 15.414900 1 Li s + 75 3.509600 5 Li py 133 3.489195 7 Li py + 104 2.395182 6 Li py 16 2.193107 1 Li py + 134 2.016389 7 Li pz 74 1.946518 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.351630D-02 - MO Center= 1.8D-01, 2.4D-01, 1.9D-01, r^2= 9.8D+01 + Vector 33 Occ=0.000000D+00 E=-3.313651D-02 + MO Center= 1.7D-01, 2.6D-01, 1.8D-01, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.875352 1 Li s 102 -40.326849 6 Li s - 104 -5.233088 6 Li py 15 5.012702 1 Li px - 103 5.020564 6 Li px 17 4.972119 1 Li pz - 16 4.928664 1 Li py 105 4.898341 6 Li pz - 74 3.115311 5 Li px 134 3.076261 7 Li pz + 14 40.314104 1 Li s 102 -39.736367 6 Li s + 104 -5.152432 6 Li py 15 4.949452 1 Li px + 103 4.947141 6 Li px 17 4.907428 1 Li pz + 16 4.857205 1 Li py 105 4.830845 6 Li pz + 74 3.083178 5 Li px 134 3.042102 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.985854D-02 - MO Center= -1.3D-01, -1.5D+00, -1.4D-01, r^2= 6.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.976127D-02 + MO Center= -1.4D-01, -1.5D+00, -1.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.121857 1 Li s 102 -22.591422 6 Li s - 15 5.190932 1 Li px 17 5.091121 1 Li pz - 103 5.073836 6 Li px 105 5.089659 6 Li pz - 16 -2.295774 1 Li py 104 2.066375 6 Li py - 98 1.500228 6 Li s 10 -1.288622 1 Li s + 14 22.574780 1 Li s 102 -21.971088 6 Li s + 15 5.124806 1 Li px 17 5.019770 1 Li pz + 103 5.001346 6 Li px 105 5.005016 6 Li pz + 16 -2.350200 1 Li py 104 2.139702 6 Li py + 98 1.506273 6 Li s 10 -1.305051 1 Li s - Vector 35 Occ=0.000000D+00 E=-2.898482D-02 - MO Center= 6.9D-01, 3.2D-01, 6.6D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.872230D-02 + MO Center= 2.8D-01, -2.5D-02, 2.7D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.798378 5 Li s 131 -12.735449 7 Li s - 74 -4.980016 5 Li px 134 4.954929 7 Li pz - 17 4.627638 1 Li pz 15 -4.546022 1 Li px - 105 -2.339187 6 Li pz 103 2.316666 6 Li px - 75 -1.698701 5 Li py 133 1.660634 7 Li py + 17 -3.917938 1 Li pz 15 3.832931 1 Li px + 105 3.769652 6 Li pz 103 -3.743110 6 Li px + 74 3.467204 5 Li px 134 -3.394400 7 Li pz + 73 -2.807906 5 Li s 131 2.730802 7 Li s + 132 -2.059767 7 Li px 76 2.016535 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.874296D-02 - MO Center= -6.3D-01, 2.0D+00, -5.5D-01, r^2= 9.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.772609D-02 + MO Center= -2.8D-01, 1.9D+00, -2.1D-01, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.273085 5 Li s 131 -27.338137 7 Li s - 76 6.061609 5 Li pz 132 -6.024519 7 Li px - 103 -4.595857 6 Li px 105 4.606712 6 Li pz - 75 -4.379790 5 Li py 133 4.344262 7 Li py - 134 3.777821 7 Li pz 74 -3.620797 5 Li px + 131 -27.906871 7 Li s 73 27.759016 5 Li s + 76 5.683504 5 Li pz 132 -5.645538 7 Li px + 134 5.066120 7 Li pz 74 -4.917779 5 Li px + 75 -3.988628 5 Li py 133 3.958855 7 Li py + 103 -3.095111 6 Li px 105 3.093891 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.717364D-02 - MO Center= -1.5D-01, -4.0D-01, -1.4D-01, r^2= 7.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.687673D-02 + MO Center= -9.4D-02, 1.1D-01, -8.8D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.911849 5 Li s 131 -10.685897 7 Li s - 75 -3.724947 5 Li py 133 3.689490 7 Li py - 17 3.642681 1 Li pz 15 -3.614722 1 Li px - 69 -2.819167 5 Li s 127 2.832148 7 Li s - 105 2.422371 6 Li pz 103 -2.356124 6 Li px + 73 15.600534 5 Li s 131 -15.405403 7 Li s + 75 -4.434542 5 Li py 133 4.394783 7 Li py + 17 4.049410 1 Li pz 15 -4.015735 1 Li px + 105 2.954830 6 Li pz 103 -2.889620 6 Li px + 127 2.792901 7 Li s 69 -2.777091 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.541567D-02 - MO Center= 8.4D-02, -5.1D-01, 6.2D-02, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.519589D-02 + MO Center= 9.7D-02, -6.0D-01, 7.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.559932 6 Li s 73 -22.490995 5 Li s - 131 -22.409908 7 Li s 14 20.067053 1 Li s - 104 4.514960 6 Li py 16 4.182445 1 Li py - 103 -3.573591 6 Li px 105 -3.494506 6 Li pz - 76 -3.196017 5 Li pz 132 -3.123158 7 Li px + 102 25.140107 6 Li s 73 -22.376258 5 Li s + 131 -22.201636 7 Li s 14 20.162213 1 Li s + 104 4.448176 6 Li py 16 4.175562 1 Li py + 103 -3.538363 6 Li px 105 -3.469739 6 Li pz + 76 -3.108508 5 Li pz 132 -3.020705 7 Li px - Vector 39 Occ=0.000000D+00 E=-2.299395D-02 - MO Center= -2.9D-01, 1.5D+00, -3.1D-01, r^2= 7.5D+01 + Vector 39 Occ=0.000000D+00 E=-2.230767D-02 + MO Center= -3.3D-01, 1.6D+00, -3.6D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.057555 6 Li s 14 -9.843435 1 Li s - 10 -4.722958 1 Li s 69 4.717680 5 Li s - 127 4.693156 7 Li s 130 -2.183923 7 Li pz - 70 -2.154066 5 Li px 73 -2.105507 5 Li s - 131 -2.018515 7 Li s 15 -1.955316 1 Li px + 102 18.406626 6 Li s 14 -11.611287 1 Li s + 10 -5.118937 1 Li s 69 4.487091 5 Li s + 127 4.464496 7 Li s 73 -3.396775 5 Li s + 131 -3.265237 7 Li s 15 -2.230335 1 Li px + 17 -2.195418 1 Li pz 130 -2.189533 7 Li pz - Vector 40 Occ=0.000000D+00 E=-2.047587D-02 - MO Center= -1.6D-01, -2.3D+00, -1.7D-01, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E=-2.032872D-02 + MO Center= -1.5D-01, -2.2D+00, -1.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.334362 1 Li s 102 -38.359482 6 Li s - 98 -10.143126 6 Li s 15 6.835229 1 Li px - 17 6.747144 1 Li pz 103 5.501033 6 Li px - 105 5.403834 6 Li pz 16 4.149673 1 Li py - 73 -3.591439 5 Li s 131 -3.591065 7 Li s + 14 46.130938 1 Li s 102 -38.156094 6 Li s + 98 -10.200634 6 Li s 15 6.919426 1 Li px + 17 6.828953 1 Li pz 103 5.505129 6 Li px + 105 5.403033 6 Li pz 16 4.253867 1 Li py + 73 -4.090487 5 Li s 131 -4.070696 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.969440D-02 - MO Center= 1.6D-01, -2.0D+00, 1.4D-01, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.954841D-02 + MO Center= 2.0D-01, -2.0D+00, 1.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.131383 6 Li s 14 37.299790 1 Li s - 10 9.450713 1 Li s 103 5.933915 6 Li px - 105 5.811936 6 Li pz 15 5.052751 1 Li px - 17 4.980844 1 Li pz 104 -3.763229 6 Li py - 11 3.422170 1 Li px 13 3.373357 1 Li pz + 102 -37.697106 6 Li s 14 36.554657 1 Li s + 10 9.266706 1 Li s 103 5.886963 6 Li px + 105 5.766469 6 Li pz 15 4.923759 1 Li px + 17 4.853249 1 Li pz 104 -3.774478 6 Li py + 11 3.365697 1 Li px 13 3.317019 1 Li pz - Vector 42 Occ=0.000000D+00 E=-2.106432D-03 + Vector 42 Occ=0.000000D+00 E=-2.041304D-03 MO Center= 1.0D-01, 1.1D+00, 1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.762028 5 Li s 131 -7.778050 7 Li s - 14 7.135650 1 Li s 102 7.029394 6 Li s - 98 3.442737 6 Li s 43 2.796845 3 H s - 10 2.585089 1 Li s 150 2.437062 8 H s - 69 -1.637434 5 Li s 127 -1.625534 7 Li s + 73 -7.758066 5 Li s 131 -7.774882 7 Li s + 14 7.158917 1 Li s 102 6.998179 6 Li s + 98 3.443716 6 Li s 43 2.792155 3 H s + 10 2.600544 1 Li s 150 2.433407 8 H s + 69 -1.641234 5 Li s 127 -1.629182 7 Li s - Vector 43 Occ=0.000000D+00 E= 2.841348D-03 - MO Center= 3.8D-01, -5.3D-01, 3.7D-01, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 2.924434D-03 + MO Center= 3.8D-01, -5.2D-01, 3.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.528313 5 Li s 131 -10.339656 7 Li s - 33 -2.587007 2 H s 53 2.586293 4 H s - 15 -2.112039 1 Li px 17 2.116984 1 Li pz - 75 -1.524591 5 Li py 133 1.475328 7 Li py - 70 -1.436831 5 Li px 130 1.440798 7 Li pz + 73 10.299868 5 Li s 131 -10.114965 7 Li s + 33 -2.555245 2 H s 53 2.554427 4 H s + 15 -2.086821 1 Li px 17 2.091981 1 Li pz + 75 -1.490159 5 Li py 133 1.442107 7 Li py + 70 -1.426443 5 Li px 130 1.430358 7 Li pz - Vector 44 Occ=0.000000D+00 E= 3.864208D-03 + Vector 44 Occ=0.000000D+00 E= 3.939060D-03 MO Center= -4.7D-01, -5.3D-01, -4.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.394039 5 Li s 131 -10.188201 7 Li s - 33 -2.913791 2 H s 53 2.924798 4 H s - 105 1.958362 6 Li pz 103 -1.913358 6 Li px - 74 -1.464208 5 Li px 134 1.458792 7 Li pz - 75 -1.415557 5 Li py 133 1.361794 7 Li py + 73 10.401326 5 Li s 131 -10.202218 7 Li s + 33 -2.944462 2 H s 53 2.955008 4 H s + 105 1.953895 6 Li pz 103 -1.909529 6 Li px + 74 -1.457292 5 Li px 134 1.452885 7 Li pz + 75 -1.413238 5 Li py 133 1.361332 7 Li py - Vector 45 Occ=0.000000D+00 E= 5.296915D-03 - MO Center= -5.0D-02, 6.2D-01, -5.9D-02, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 5.497525D-03 + MO Center= -5.0D-02, 6.6D-01, -5.8D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.414282 1 Li s 131 -10.245328 7 Li s - 73 -10.009993 5 Li s 102 8.863809 6 Li s - 133 2.392530 7 Li py 75 2.380553 5 Li py - 43 1.928642 3 H s 150 1.796437 8 H s - 71 -1.681737 5 Li py 129 -1.676475 7 Li py + 14 11.551091 1 Li s 131 -10.380199 7 Li s + 73 -10.163939 5 Li s 102 9.015044 6 Li s + 75 2.415183 5 Li py 133 2.424115 7 Li py + 43 1.931031 3 H s 150 1.801213 8 H s + 71 -1.682366 5 Li py 129 -1.677588 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.114802D-02 - MO Center= -2.4D-02, -1.2D+00, -2.6D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.121541D-02 + MO Center= -2.2D-02, -1.2D+00, -2.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.008799 1 Li s 98 -7.425784 6 Li s - 11 3.093447 1 Li px 13 3.058092 1 Li pz - 99 2.969722 6 Li px 101 2.918235 6 Li pz - 100 -1.646813 6 Li py 12 1.496038 1 Li py - 15 -1.017975 1 Li px 17 -0.970235 1 Li pz + 10 8.009341 1 Li s 98 -7.433738 6 Li s + 11 3.090659 1 Li px 13 3.055090 1 Li pz + 99 2.970435 6 Li px 101 2.918576 6 Li pz + 100 -1.651831 6 Li py 12 1.496096 1 Li py + 15 -1.027551 1 Li px 17 -0.981037 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.217238D-02 - MO Center= -3.3D-02, 8.3D-01, -1.3D-02, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.232866D-02 + MO Center= -3.3D-02, 8.2D-01, -1.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.544172 5 Li s 131 -3.525366 7 Li s - 69 2.679387 5 Li s 127 -2.651151 7 Li s - 75 -1.940592 5 Li py 133 1.947245 7 Li py - 72 1.674549 5 Li pz 128 -1.637005 7 Li px - 130 1.613381 7 Li pz 70 -1.586922 5 Li px + 73 3.556496 5 Li s 131 -3.538811 7 Li s + 69 2.672358 5 Li s 127 -2.644413 7 Li s + 75 -1.954131 5 Li py 133 1.961240 7 Li py + 72 1.676701 5 Li pz 128 -1.639657 7 Li px + 130 1.615744 7 Li pz 70 -1.589482 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.768199D-02 - MO Center= -3.7D-02, -2.2D-01, -2.3D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.771039D-02 + MO Center= -3.6D-02, -2.2D-01, -2.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.530179 1 Li s 73 -10.624767 5 Li s - 131 -10.468593 7 Li s 102 9.925517 6 Li s - 69 -7.588658 5 Li s 127 -7.612311 7 Li s - 53 3.279047 4 H s 33 3.248663 2 H s - 16 2.881921 1 Li py 104 2.282709 6 Li py + 14 13.573588 1 Li s 73 -10.664078 5 Li s + 131 -10.507754 7 Li s 102 9.960145 6 Li s + 69 -7.598295 5 Li s 127 -7.621351 7 Li s + 53 3.278273 4 H s 33 3.248518 2 H s + 16 2.891967 1 Li py 104 2.291012 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.774603D-02 - MO Center= 1.7D-02, -5.7D-01, 1.9D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.781191D-02 + MO Center= 4.7D-03, -5.7D-01, 2.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.564274 7 Li s 73 17.580787 5 Li s - 127 4.183767 7 Li s 69 -3.950792 5 Li s - 33 3.573937 2 H s 53 -3.078660 4 H s - 133 2.664693 7 Li py 103 -2.644577 6 Li px - 105 2.594725 6 Li pz 132 -2.606953 7 Li px + 131 -18.696879 7 Li s 73 17.592586 5 Li s + 127 4.196290 7 Li s 69 -3.925572 5 Li s + 33 3.603691 2 H s 53 -3.049735 4 H s + 133 2.684213 7 Li py 103 -2.658231 6 Li px + 132 -2.627087 7 Li px 105 2.597681 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.802968D-02 - MO Center= 1.6D-01, -1.2D+00, -4.2D-02, r^2= 2.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.806867D-02 + MO Center= 1.7D-01, -1.2D+00, -5.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -11.879395 5 Li s 102 11.724951 6 Li s - 14 10.819210 1 Li s 131 -10.354069 7 Li s - 98 -7.147986 6 Li s 10 -6.168658 1 Li s - 53 5.678930 4 H s 33 5.422962 2 H s - 69 3.761360 5 Li s 127 3.417076 7 Li s + 73 12.043018 5 Li s 102 -11.782527 6 Li s + 14 -10.890091 1 Li s 131 10.318580 7 Li s + 98 7.131318 6 Li s 10 6.171800 1 Li s + 53 -5.700586 4 H s 33 -5.409226 2 H s + 69 -3.767830 5 Li s 127 -3.380936 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.199151D-02 - MO Center= -1.4D-02, 1.8D+00, -1.4D-03, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.200850D-02 + MO Center= -1.3D-02, 1.8D+00, -1.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.395989 3 H s 102 7.184096 6 Li s - 150 -6.804130 8 H s 14 -5.716473 1 Li s - 98 2.752115 6 Li s 42 -2.212948 3 H s - 149 2.213814 8 H s 10 -1.323868 1 Li s - 104 1.133945 6 Li py 69 -1.009546 5 Li s + 43 7.407160 3 H s 102 7.140568 6 Li s + 150 -6.816833 8 H s 14 -5.651878 1 Li s + 98 2.819029 6 Li s 42 -2.214204 3 H s + 149 2.214820 8 H s 10 -1.401917 1 Li s + 104 1.122614 6 Li py 69 -1.005574 5 Li s - Vector 52 Occ=0.000000D+00 E= 3.458360D-02 - MO Center= 3.9D-02, 4.3D-01, 7.9D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.466329D-02 + MO Center= 4.0D-02, 4.4D-01, 7.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.026358 6 Li s 14 -9.483285 1 Li s - 10 9.231546 1 Li s 98 -8.750950 6 Li s - 12 2.520440 1 Li py 100 -2.435317 6 Li py - 104 2.367122 6 Li py 16 -2.137373 1 Li py - 150 1.542658 8 H s 132 -1.484166 7 Li px + 102 10.169063 6 Li s 14 -9.602048 1 Li s + 10 9.192633 1 Li s 98 -8.715136 6 Li s + 12 2.515147 1 Li py 100 -2.429379 6 Li py + 104 2.392210 6 Li py 16 -2.156656 1 Li py + 132 -1.499123 7 Li px 150 1.488046 8 H s - Vector 53 Occ=0.000000D+00 E= 3.886903D-02 - MO Center= 4.4D-02, -3.8D-01, -7.6D-04, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.893748D-02 + MO Center= 4.5D-02, -3.8D-01, 6.5D-04, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.263703 1 Li px 17 -2.268107 1 Li pz - 105 2.168874 6 Li pz 103 -2.097873 6 Li px - 101 -1.887999 6 Li pz 99 1.849365 6 Li px - 74 1.795023 5 Li px 134 -1.740622 7 Li pz - 11 -1.714435 1 Li px 13 1.714653 1 Li pz + 15 2.268482 1 Li px 17 -2.272634 1 Li pz + 105 2.179328 6 Li pz 103 -2.108151 6 Li px + 101 -1.889666 6 Li pz 99 1.851224 6 Li px + 74 1.800404 5 Li px 134 -1.746143 7 Li pz + 11 -1.713373 1 Li px 13 1.713779 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.371437D-02 + Vector 54 Occ=0.000000D+00 E= 4.374995D-02 MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.249898 7 Li s 69 3.206384 5 Li s - 13 1.973580 1 Li pz 11 -1.931534 1 Li px - 131 -1.939798 7 Li s 73 1.913068 5 Li s - 71 -1.707438 5 Li py 129 1.702364 7 Li py - 101 1.550073 6 Li pz 99 -1.518894 6 Li px + 127 -3.256146 7 Li s 69 3.212290 5 Li s + 13 1.974690 1 Li pz 11 -1.931986 1 Li px + 131 -1.903082 7 Li s 73 1.877376 5 Li s + 71 -1.711325 5 Li py 129 1.706413 7 Li py + 101 1.549876 6 Li pz 99 -1.518007 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.559313D-02 + Vector 55 Occ=0.000000D+00 E= 4.563574D-02 MO Center= -1.0D-01, -2.1D+00, -1.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.350053 6 Li s 14 31.098457 1 Li s - 98 7.472352 6 Li s 10 -6.598691 1 Li s - 15 5.116176 1 Li px 103 5.116506 6 Li px - 17 5.046439 1 Li pz 105 5.031318 6 Li pz - 99 -1.521406 6 Li px 101 -1.485590 6 Li pz + 102 -31.450213 6 Li s 14 31.184531 1 Li s + 98 7.476435 6 Li s 10 -6.604950 1 Li s + 15 5.129421 1 Li px 103 5.131475 6 Li px + 17 5.058917 1 Li pz 105 5.045193 6 Li pz + 99 -1.521633 6 Li px 101 -1.484931 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.111192D-02 + Vector 56 Occ=0.000000D+00 E= 5.114425D-02 MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.919934 1 Li s 69 9.691656 5 Li s - 127 9.694843 7 Li s 131 -8.148420 7 Li s - 73 -8.076514 5 Li s 10 -7.346459 1 Li s - 102 6.846273 6 Li s 98 -5.668593 6 Li s - 33 -5.117277 2 H s 53 -5.074842 4 H s + 14 9.980395 1 Li s 69 9.687683 5 Li s + 127 9.689481 7 Li s 131 -8.209897 7 Li s + 73 -8.140829 5 Li s 10 -7.345523 1 Li s + 102 6.913647 6 Li s 98 -5.673537 6 Li s + 33 -5.114288 2 H s 53 -5.072853 4 H s - Vector 57 Occ=0.000000D+00 E= 6.016418D-02 - MO Center= 1.8D-02, 4.3D-01, 2.3D-02, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.029560D-02 + MO Center= 1.8D-02, 4.4D-01, 2.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.730898 5 Li s 131 -14.579096 7 Li s - 127 5.719541 7 Li s 69 -5.683552 5 Li s - 53 5.149973 4 H s 33 -5.089466 2 H s - 134 2.575088 7 Li pz 74 -2.545505 5 Li px - 76 2.462258 5 Li pz 132 -2.431873 7 Li px + 73 14.857852 5 Li s 131 -14.707147 7 Li s + 127 5.724365 7 Li s 69 -5.684936 5 Li s + 53 5.149034 4 H s 33 -5.088827 2 H s + 134 2.599414 7 Li pz 74 -2.569135 5 Li px + 76 2.487037 5 Li pz 132 -2.456735 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.615516D-02 - MO Center= 1.7D-02, -3.9D-01, 3.9D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.620074D-02 + MO Center= 1.7D-02, -3.9D-01, 3.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.733886 1 Li s 69 -4.460376 5 Li s - 127 -4.328606 7 Li s 98 3.909718 6 Li s - 14 3.057265 1 Li s 33 -2.911009 2 H s - 53 -2.800659 4 H s 131 -2.378794 7 Li s - 73 -2.151517 5 Li s 100 1.951784 6 Li py + 10 4.741105 1 Li s 69 -4.480113 5 Li s + 127 -4.346501 7 Li s 98 3.918319 6 Li s + 14 3.040417 1 Li s 33 -2.899721 2 H s + 53 -2.788024 4 H s 131 -2.366584 7 Li s + 73 -2.131237 5 Li s 100 1.956845 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.524769D-02 + Vector 59 Occ=0.000000D+00 E= 7.527901D-02 MO Center= -3.2D-01, -5.0D-01, -3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.619662 6 Li s 73 -6.412378 5 Li s - 131 -6.379320 7 Li s 14 -6.174514 1 Li s - 33 3.663825 2 H s 53 3.664834 4 H s - 10 -3.159509 1 Li s 69 -3.013876 5 Li s - 127 -3.017388 7 Li s 103 -2.686279 6 Li px + 102 19.775740 6 Li s 73 -6.404963 5 Li s + 14 -6.348658 1 Li s 131 -6.370321 7 Li s + 33 3.655185 2 H s 53 3.655684 4 H s + 10 -3.185721 1 Li s 69 -2.996696 5 Li s + 127 -3.000702 7 Li s 103 -2.706431 6 Li px - Vector 60 Occ=0.000000D+00 E= 7.645554D-02 - MO Center= 2.7D-01, -5.5D-01, 2.6D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.647695D-02 + MO Center= 2.8D-01, -5.5D-01, 2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.014411 1 Li s 102 -16.686988 6 Li s - 98 -4.618567 6 Li s 131 -3.957534 7 Li s - 73 -3.920090 5 Li s 15 3.359938 1 Li px - 17 3.328042 1 Li pz 10 3.268432 1 Li s - 16 2.784509 1 Li py 53 2.490446 4 H s + 14 25.036692 1 Li s 102 -16.616657 6 Li s + 98 -4.611485 6 Li s 131 -4.002135 7 Li s + 73 -3.963734 5 Li s 15 3.363827 1 Li px + 17 3.332056 1 Li pz 10 3.240357 1 Li s + 16 2.792369 1 Li py 53 2.515179 4 H s - Vector 61 Occ=0.000000D+00 E= 1.250011D-01 + Vector 61 Occ=0.000000D+00 E= 1.250358D-01 MO Center= -5.9D-02, -1.5D-01, -6.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.630881 5 Li s 127 2.631870 7 Li s - 14 2.007946 1 Li s 73 -1.436734 5 Li s - 131 -1.428955 7 Li s 43 -1.079330 3 H s - 85 -0.963794 5 Li dxz 143 -0.964341 7 Li dxz - 130 -0.932617 7 Li pz 72 0.925330 5 Li pz + 69 2.634176 5 Li s 127 2.635132 7 Li s + 14 2.021320 1 Li s 73 -1.449579 5 Li s + 131 -1.441595 7 Li s 43 -1.080214 3 H s + 85 -0.963718 5 Li dxz 143 -0.964273 7 Li dxz + 130 -0.933983 7 Li pz 72 0.926667 5 Li pz - Vector 62 Occ=0.000000D+00 E= 1.260837D-01 + Vector 62 Occ=0.000000D+00 E= 1.260956D-01 MO Center= -2.6D-02, 4.1D-01, -2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.565196 7 Li dxy 87 0.550846 5 Li dyz - 84 0.541443 5 Li dxy 145 -0.532404 7 Li dyz - 141 -0.487243 7 Li dxx 88 0.484142 5 Li dzz - 83 -0.465347 5 Li dxx 146 0.456001 7 Li dzz - 29 -0.216808 1 Li dzz 117 -0.215134 6 Li dzz + 142 -0.565306 7 Li dxy 87 0.550855 5 Li dyz + 84 0.541531 5 Li dxy 145 -0.532526 7 Li dyz + 141 -0.487348 7 Li dxx 88 0.484070 5 Li dzz + 83 -0.465412 5 Li dxx 146 0.455948 7 Li dzz + 29 -0.216905 1 Li dzz 117 -0.215227 6 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.340209D-01 + Vector 63 Occ=0.000000D+00 E= 1.340480D-01 MO Center= -1.1D-02, -4.4D-01, 2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.052144 8 H s 43 -1.834001 3 H s - 98 -0.968009 6 Li s 14 -0.753227 1 Li s - 27 0.655599 1 Li dyy 100 -0.617354 6 Li py - 149 0.606447 8 H s 84 -0.581561 5 Li dxy - 145 -0.583068 7 Li dyz 115 -0.562343 6 Li dyy + 150 2.052619 8 H s 43 -1.834185 3 H s + 98 -0.968274 6 Li s 14 -0.759474 1 Li s + 27 0.655656 1 Li dyy 100 -0.617223 6 Li py + 149 0.606997 8 H s 84 -0.581473 5 Li dxy + 145 -0.582982 7 Li dyz 115 -0.562471 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.457360D-01 + Vector 64 Occ=0.000000D+00 E= 1.457437D-01 MO Center= 3.6D-03, 7.8D-02, 9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.022950 2 H s 53 -3.003563 4 H s - 85 -0.641784 5 Li dxz 143 0.637394 7 Li dxz - 87 0.590199 5 Li dyz 142 -0.582574 7 Li dxy - 144 -0.531989 7 Li dyy 145 0.532391 7 Li dyz - 84 -0.529312 5 Li dxy 86 0.525262 5 Li dyy + 33 3.023417 2 H s 53 -3.004092 4 H s + 85 -0.641966 5 Li dxz 143 0.637575 7 Li dxz + 87 0.590197 5 Li dyz 142 -0.582600 7 Li dxy + 145 0.532353 7 Li dyz 84 -0.529299 5 Li dxy + 144 -0.531876 7 Li dyy 86 0.525152 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.570715D-01 + Vector 65 Occ=0.000000D+00 E= 1.570636D-01 MO Center= -8.8D-02, -6.0D-01, -8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.662623 5 Li dxy 145 -0.649270 7 Li dyz - 28 -0.601136 1 Li dyz 25 0.590621 1 Li dxy - 116 0.566621 6 Li dyz 113 -0.559564 6 Li dxy - 142 -0.515802 7 Li dxy 87 0.505033 5 Li dyz - 9 0.485519 1 Li pz 7 -0.476522 1 Li px + 84 0.662387 5 Li dxy 145 -0.649030 7 Li dyz + 28 -0.601146 1 Li dyz 25 0.590629 1 Li dxy + 116 0.566637 6 Li dyz 113 -0.559576 6 Li dxy + 142 -0.515700 7 Li dxy 87 0.504937 5 Li dyz + 9 0.485410 1 Li pz 7 -0.476422 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.768515D-01 + Vector 66 Occ=0.000000D+00 E= 1.768840D-01 MO Center= 1.9D-02, -6.7D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.011688 1 Li s 69 -3.563002 5 Li s - 127 -3.574539 7 Li s 98 3.526589 6 Li s - 32 -1.698426 2 H s 52 -1.699672 4 H s - 12 1.476751 1 Li py 100 1.397568 6 Li py - 102 -0.800316 6 Li s 130 0.781224 7 Li pz + 10 4.011115 1 Li s 69 -3.563392 5 Li s + 127 -3.574867 7 Li s 98 3.527087 6 Li s + 32 -1.697765 2 H s 52 -1.698966 4 H s + 12 1.476431 1 Li py 100 1.397452 6 Li py + 102 -0.804132 6 Li s 130 0.781327 7 Li pz - Vector 67 Occ=0.000000D+00 E= 1.806740D-01 + Vector 67 Occ=0.000000D+00 E= 1.806635D-01 MO Center= 5.1D-02, -3.4D-01, 5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.624299 4 H s 33 1.616131 2 H s - 145 0.670018 7 Li dyz 84 -0.651038 5 Li dxy - 32 -0.636810 2 H s 52 0.639461 4 H s - 87 0.607195 5 Li dyz 142 -0.606063 7 Li dxy - 86 -0.515872 5 Li dyy 144 0.509264 7 Li dyy + 53 -1.624845 4 H s 33 1.616641 2 H s + 145 0.669840 7 Li dyz 84 -0.650886 5 Li dxy + 32 -0.636429 2 H s 52 0.639134 4 H s + 87 0.607000 5 Li dyz 142 -0.605843 7 Li dxy + 86 -0.515774 5 Li dyy 144 0.509179 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 2.053080D-01 + Vector 68 Occ=0.000000D+00 E= 2.053405D-01 MO Center= -3.0D-02, 3.8D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.987887 7 Li s 69 -1.898507 5 Li s - 53 -1.756751 4 H s 33 1.742455 2 H s - 73 -1.458672 5 Li s 131 1.407331 7 Li s - 143 -1.274995 7 Li dxz 85 1.256509 5 Li dxz - 130 -1.171879 7 Li pz 70 1.128326 5 Li px + 127 1.989021 7 Li s 69 -1.898899 5 Li s + 53 -1.757564 4 H s 33 1.742947 2 H s + 73 -1.447126 5 Li s 131 1.395432 7 Li s + 143 -1.275008 7 Li dxz 85 1.256408 5 Li dxz + 130 -1.172351 7 Li pz 70 1.128610 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.086367D-01 + Vector 69 Occ=0.000000D+00 E= 2.086520D-01 MO Center= 6.4D-02, -1.1D+00, 7.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -1.856135 5 Li s 10 1.741881 1 Li s - 127 -1.741344 7 Li s 98 1.664088 6 Li s - 32 -1.341103 2 H s 52 -1.328353 4 H s - 26 1.048807 1 Li dxz 114 0.983398 6 Li dxz - 33 0.842839 2 H s 71 0.834410 5 Li py + 69 -1.860129 5 Li s 10 1.743921 1 Li s + 127 -1.744905 7 Li s 98 1.665931 6 Li s + 32 -1.340866 2 H s 52 -1.328058 4 H s + 26 1.048664 1 Li dxz 114 0.983146 6 Li dxz + 33 0.844899 2 H s 71 0.835309 5 Li py - Vector 70 Occ=0.000000D+00 E= 2.113995D-01 + Vector 70 Occ=0.000000D+00 E= 2.114116D-01 MO Center= -1.2D-01, -9.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.797018 1 Li dxx 29 -0.790808 1 Li dzz - 112 0.755583 6 Li dxx 117 -0.754069 6 Li dzz - 28 0.519032 1 Li dyz 131 0.511822 7 Li s - 25 -0.503960 1 Li dxy 53 -0.502111 4 H s - 73 -0.496228 5 Li s 33 0.479030 2 H s + 24 0.796998 1 Li dxx 29 -0.790768 1 Li dzz + 112 0.755646 6 Li dxx 117 -0.754113 6 Li dzz + 28 0.518947 1 Li dyz 131 0.510038 7 Li s + 25 -0.503866 1 Li dxy 53 -0.502533 4 H s + 73 -0.494262 5 Li s 33 0.479338 2 H s - Vector 71 Occ=0.000000D+00 E= 2.250648D-01 - MO Center= -3.7D-02, -4.7D-01, -4.1D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.250792D-01 + MO Center= -3.6D-02, -4.7D-01, -4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.267801 1 Li s 98 -1.713575 6 Li s - 102 -1.294226 6 Li s 6 -1.098527 1 Li s - 7 -1.040497 1 Li px 9 -1.024752 1 Li pz - 33 0.880931 2 H s 53 0.867172 4 H s - 10 0.774130 1 Li s 99 0.775645 6 Li px + 14 2.276074 1 Li s 98 -1.718958 6 Li s + 102 -1.287340 6 Li s 6 -1.100258 1 Li s + 7 -1.041947 1 Li px 9 -1.026199 1 Li pz + 33 0.892275 2 H s 53 0.878454 4 H s + 99 0.776131 6 Li px 10 0.766114 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.264211D-01 - MO Center= -2.8D-02, -4.1D-03, -3.5D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.264231D-01 + MO Center= -2.8D-02, -4.7D-03, -3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.950090 2 H s 53 3.938108 4 H s - 102 3.176333 6 Li s 32 2.521236 2 H s - 52 2.521295 4 H s 10 -2.480982 1 Li s - 73 -2.343086 5 Li s 131 -2.347586 7 Li s - 98 -2.211016 6 Li s 14 1.947680 1 Li s + 33 3.948296 2 H s 53 3.936409 4 H s + 102 3.184672 6 Li s 32 2.520737 2 H s + 52 2.520808 4 H s 10 -2.483791 1 Li s + 73 -2.344887 5 Li s 131 -2.349083 7 Li s + 98 -2.208462 6 Li s 14 1.942655 1 Li s - Vector 73 Occ=0.000000D+00 E= 2.340774D-01 + Vector 73 Occ=0.000000D+00 E= 2.340653D-01 MO Center= -5.3D-02, -4.5D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -2.057182 1 Li s 10 1.974603 1 Li s - 98 -1.183467 6 Li s 102 0.988024 6 Li s - 84 -0.955078 5 Li dxy 145 -0.937616 7 Li dyz - 142 -0.929136 7 Li dxy 87 -0.911841 5 Li dyz - 7 0.775929 1 Li px 9 0.764643 1 Li pz + 14 -2.059071 1 Li s 10 1.976897 1 Li s + 98 -1.184070 6 Li s 102 0.987187 6 Li s + 84 -0.955069 5 Li dxy 145 -0.937610 7 Li dyz + 142 -0.929121 7 Li dxy 87 -0.911821 5 Li dyz + 7 0.775610 1 Li px 9 0.764331 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.554302D-01 + Vector 74 Occ=0.000000D+00 E= 2.554427D-01 MO Center= -1.8D-02, -2.6D-01, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.300276 2 H s 53 2.274604 4 H s - 69 -0.998735 5 Li s 127 -1.000932 7 Li s - 42 0.989742 3 H s 98 -0.937989 6 Li s - 85 0.908174 5 Li dxz 143 0.900235 7 Li dxz - 149 0.844370 8 H s 26 0.691368 1 Li dxz + 33 2.301042 2 H s 53 2.275394 4 H s + 69 -1.001191 5 Li s 127 -1.003374 7 Li s + 42 0.990512 3 H s 98 -0.936080 6 Li s + 85 0.908695 5 Li dxz 143 0.900764 7 Li dxz + 149 0.845173 8 H s 26 0.691045 1 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.847367D-01 + Vector 75 Occ=0.000000D+00 E= 2.847445D-01 MO Center= -6.7D-02, 1.3D-02, 5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.430185 1 Li s 131 -4.200815 7 Li s - 73 -3.862902 5 Li s 102 3.277819 6 Li s - 32 -3.007278 2 H s 52 -2.838420 4 H s - 127 2.595340 7 Li s 69 2.288274 5 Li s - 10 -2.162401 1 Li s 98 -2.112203 6 Li s + 14 4.437055 1 Li s 131 -4.208192 7 Li s + 73 -3.869732 5 Li s 102 3.285480 6 Li s + 32 -3.007887 2 H s 52 -2.839126 4 H s + 127 2.594096 7 Li s 69 2.286854 5 Li s + 10 -2.161392 1 Li s 98 -2.111908 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.862855D-01 + Vector 76 Occ=0.000000D+00 E= 2.862939D-01 MO Center= 7.9D-02, -6.9D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.702827 5 Li s 131 -4.334112 7 Li s - 69 -3.780774 5 Li s 127 3.569342 7 Li s - 52 2.474276 4 H s 32 -2.243714 2 H s - 65 -2.163364 5 Li s 123 2.017320 7 Li s - 67 1.943225 5 Li py 125 -1.790069 7 Li py + 73 4.706018 5 Li s 131 -4.336404 7 Li s + 69 -3.781261 5 Li s 127 3.569855 7 Li s + 52 2.471025 4 H s 32 -2.240247 2 H s + 65 -2.161416 5 Li s 123 2.015337 7 Li s + 67 1.941383 5 Li py 125 -1.788136 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.915842D-01 + Vector 77 Occ=0.000000D+00 E= 2.915886D-01 MO Center= -2.1D-02, -4.1D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.423892 1 Li s 98 -6.199028 6 Li s - 14 -2.785657 1 Li s 102 2.727102 6 Li s - 7 1.488668 1 Li px 9 1.467503 1 Li pz - 95 1.432260 6 Li px 97 1.405273 6 Li pz - 113 1.342528 6 Li dxy 116 1.303547 6 Li dyz + 10 6.422664 1 Li s 98 -6.198278 6 Li s + 14 -2.790356 1 Li s 102 2.732526 6 Li s + 7 1.487979 1 Li px 9 1.466812 1 Li pz + 95 1.431630 6 Li px 97 1.404652 6 Li pz + 113 1.342457 6 Li dxy 116 1.303394 6 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.171565D-01 + Vector 78 Occ=0.000000D+00 E= 3.171674D-01 MO Center= 7.8D-02, -1.4D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.079751 7 Li s 73 4.774643 5 Li s - 32 -4.094549 2 H s 52 4.073663 4 H s - 123 2.151591 7 Li s 65 -2.100929 5 Li s - 125 -1.988640 7 Li py 67 1.962962 5 Li py - 33 -1.331267 2 H s 53 1.311577 4 H s + 131 -5.084616 7 Li s 73 4.780038 5 Li s + 32 -4.097782 2 H s 52 4.076973 4 H s + 123 2.154114 7 Li s 65 -2.103518 5 Li s + 125 -1.990250 7 Li py 67 1.964676 5 Li py + 33 -1.333748 2 H s 53 1.314107 4 H s - Vector 79 Occ=0.000000D+00 E= 3.203378D-01 - MO Center= 6.3D-02, 1.4D+00, -8.9D-03, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.203464D-01 + MO Center= 6.3D-02, 1.4D+00, -8.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.811615 1 Li s 73 -4.374876 5 Li s - 131 -4.021929 7 Li s 102 3.210869 6 Li s - 43 2.118928 3 H s 127 -2.075541 7 Li s - 69 -2.042010 5 Li s 150 1.797189 8 H s - 42 -1.786725 3 H s 149 -1.766265 8 H s + 14 4.812351 1 Li s 73 -4.375785 5 Li s + 131 -4.023157 7 Li s 102 3.212400 6 Li s + 43 2.119648 3 H s 127 -2.077108 7 Li s + 69 -2.043380 5 Li s 150 1.798066 8 H s + 42 -1.786978 3 H s 149 -1.766622 8 H s - Vector 80 Occ=0.000000D+00 E= 3.239979D-01 + Vector 80 Occ=0.000000D+00 E= 3.239900D-01 MO Center= -2.0D-01, -6.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.128774 1 Li dxy 28 -1.128126 1 Li dyz - 116 0.961506 6 Li dyz 113 -0.936034 6 Li dxy - 32 0.831694 2 H s 73 -0.820251 5 Li s - 52 -0.813998 4 H s 142 0.814489 7 Li dxy - 29 -0.806709 1 Li dzz 87 -0.801598 5 Li dyz + 25 1.128511 1 Li dxy 28 -1.127862 1 Li dyz + 116 0.961545 6 Li dyz 113 -0.936101 6 Li dxy + 32 0.833055 2 H s 73 -0.823092 5 Li s + 52 -0.815341 4 H s 142 0.814805 7 Li dxy + 29 -0.806864 1 Li dzz 87 -0.801878 5 Li dyz - Vector 81 Occ=0.000000D+00 E= 3.427312D-01 + Vector 81 Occ=0.000000D+00 E= 3.427398D-01 MO Center= 1.1D-02, -9.7D-01, 4.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.751379 6 Li s 14 11.290276 1 Li s - 10 -3.539753 1 Li s 98 3.185670 6 Li s - 26 -2.877669 1 Li dxz 114 2.877180 6 Li dxz - 95 -2.554545 6 Li px 7 -2.518627 1 Li px - 97 -2.510091 6 Li pz 9 -2.475179 1 Li pz + 102 -11.756443 6 Li s 14 11.295616 1 Li s + 10 -3.539294 1 Li s 98 3.186206 6 Li s + 26 -2.877540 1 Li dxz 114 2.877059 6 Li dxz + 95 -2.554062 6 Li px 7 -2.518190 1 Li px + 97 -2.509613 6 Li pz 9 -2.474744 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.511118D-01 + Vector 82 Occ=0.000000D+00 E= 3.511309D-01 MO Center= -1.5D-02, 1.6D+00, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.267418 5 Li s 127 4.273211 7 Li s - 65 2.870257 5 Li s 123 2.883674 7 Li s - 98 -2.514539 6 Li s 14 -2.375873 1 Li s - 43 -1.995597 3 H s 10 -1.930644 1 Li s - 150 -1.703440 8 H s 88 -1.429327 5 Li dzz + 69 4.267232 5 Li s 127 4.273056 7 Li s + 65 2.870378 5 Li s 123 2.883879 7 Li s + 98 -2.513335 6 Li s 14 -2.375230 1 Li s + 43 -1.996305 3 H s 10 -1.930703 1 Li s + 150 -1.704408 8 H s 88 -1.429694 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.565483D-01 + Vector 83 Occ=0.000000D+00 E= 3.565580D-01 MO Center= 4.8D-02, 5.2D-01, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.333351 5 Li s 131 -5.329249 7 Li s - 32 2.128790 2 H s 52 -2.114366 4 H s - 65 -2.047492 5 Li s 123 2.026853 7 Li s - 86 1.836834 5 Li dyy 144 -1.832472 7 Li dyy - 33 1.419343 2 H s 53 -1.391488 4 H s + 73 5.334882 5 Li s 131 -5.330712 7 Li s + 32 2.128833 2 H s 52 -2.114446 4 H s + 65 -2.047585 5 Li s 123 2.026878 7 Li s + 86 1.836957 5 Li dyy 144 -1.832541 7 Li dyy + 33 1.420603 2 H s 53 -1.392820 4 H s - Vector 84 Occ=0.000000D+00 E= 3.831298D-01 + Vector 84 Occ=0.000000D+00 E= 3.831467D-01 MO Center= -1.2D-01, -1.1D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.870687 6 Li s 14 14.671149 1 Li s - 103 1.892502 6 Li px 15 1.858580 1 Li px - 105 1.853036 6 Li pz 7 -1.843776 1 Li px - 17 1.834856 1 Li pz 9 -1.818410 1 Li pz - 95 -1.806561 6 Li px 97 -1.781601 6 Li pz + 102 -14.885693 6 Li s 14 14.685741 1 Li s + 103 1.894501 6 Li px 15 1.860632 1 Li px + 105 1.854979 6 Li pz 7 -1.844344 1 Li px + 17 1.836880 1 Li pz 9 -1.818948 1 Li pz + 95 -1.807134 6 Li px 97 -1.782148 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.886660D-01 - MO Center= -2.8D-02, -8.3D-04, 6.1D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.886904D-01 + MO Center= -2.8D-02, -9.3D-04, 6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.535944 5 Li s 131 -5.435312 7 Li s - 123 1.308454 7 Li s 65 -1.272404 5 Li s - 127 1.196578 7 Li s 69 -1.188705 5 Li s - 75 -1.080069 5 Li py 133 1.061999 7 Li py - 32 0.956732 2 H s 144 -0.940953 7 Li dyy + 73 5.539894 5 Li s 131 -5.438556 7 Li s + 123 1.307362 7 Li s 65 -1.271130 5 Li s + 127 1.196483 7 Li s 69 -1.188638 5 Li s + 75 -1.081156 5 Li py 133 1.062995 7 Li py + 32 0.958005 2 H s 144 -0.940716 7 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.909214D-01 + Vector 86 Occ=0.000000D+00 E= 3.909369D-01 MO Center= -4.8D-02, -6.6D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.815003 1 Li s 131 -3.853965 7 Li s - 73 -3.699088 5 Li s 102 2.248361 6 Li s - 67 -1.681233 5 Li py 125 -1.652137 7 Li py - 6 -1.548960 1 Li s 65 -1.312882 5 Li s - 123 -1.267299 7 Li s 52 -1.206873 4 H s + 14 5.819536 1 Li s 131 -3.861586 7 Li s + 73 -3.705836 5 Li s 102 2.258859 6 Li s + 67 -1.681776 5 Li py 125 -1.652567 7 Li py + 6 -1.552040 1 Li s 65 -1.312891 5 Li s + 123 -1.267212 7 Li s 52 -1.206717 4 H s - Vector 87 Occ=0.000000D+00 E= 3.991978D-01 + Vector 87 Occ=0.000000D+00 E= 3.992123D-01 MO Center= 1.8D-01, -1.0D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.117466 6 Li s 94 -3.637853 6 Li s - 6 -3.317535 1 Li s 73 -3.310391 5 Li s - 131 -3.282532 7 Li s 14 2.963330 1 Li s - 98 -2.801554 6 Li s 10 -2.729353 1 Li s - 69 2.494030 5 Li s 127 2.489502 7 Li s + 102 4.115914 6 Li s 94 -3.636713 6 Li s + 6 -3.315561 1 Li s 73 -3.306965 5 Li s + 131 -3.279015 7 Li s 14 2.957287 1 Li s + 98 -2.801182 6 Li s 10 -2.728037 1 Li s + 69 2.494675 5 Li s 127 2.490131 7 Li s - Vector 88 Occ=0.000000D+00 E= 4.006894D-01 + Vector 88 Occ=0.000000D+00 E= 4.007030D-01 MO Center= -3.4D-02, 5.6D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.911714 7 Li px 68 0.897001 5 Li pz - 66 0.885865 5 Li px 126 -0.878339 7 Li pz - 120 0.685457 7 Li px 64 -0.677548 5 Li pz - 62 -0.584054 5 Li px 122 0.581692 7 Li pz - 128 0.570658 7 Li px 32 0.562183 2 H s + 124 -0.911670 7 Li px 68 0.896972 5 Li pz + 66 0.885562 5 Li px 126 -0.878041 7 Li pz + 120 0.685445 7 Li px 64 -0.677572 5 Li pz + 62 -0.584057 5 Li px 122 0.581727 7 Li pz + 128 0.570804 7 Li px 32 0.560321 2 H s - Vector 89 Occ=0.000000D+00 E= 4.087017D-01 - MO Center= 1.8D-02, -1.2D+00, 5.4D-03, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.087068D-01 + MO Center= 1.8D-02, -1.2D+00, 5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -2.889712 6 Li s 6 2.807803 1 Li s - 98 -2.547048 6 Li s 10 2.419002 1 Li s - 14 -1.651194 1 Li s 102 1.653594 6 Li s - 112 1.495336 6 Li dxx 115 1.488715 6 Li dyy - 24 -1.480909 1 Li dxx 117 1.482160 6 Li dzz + 94 -2.890466 6 Li s 6 2.809743 1 Li s + 98 -2.547223 6 Li s 10 2.420531 1 Li s + 14 -1.657578 1 Li s 102 1.659215 6 Li s + 112 1.496047 6 Li dxx 24 -1.482156 1 Li dxx + 115 1.489134 6 Li dyy 117 1.482904 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.150040D-01 + Vector 90 Occ=0.000000D+00 E= 4.150233D-01 MO Center= -6.9D-02, -1.1D+00, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.569501 2 H s 52 -4.560511 4 H s - 131 -2.502929 7 Li s 73 2.455287 5 Li s - 97 -2.177700 6 Li pz 95 2.138972 6 Li px - 9 -2.095384 1 Li pz 7 2.050574 1 Li px - 53 1.134130 4 H s 33 -1.101351 2 H s + 32 4.567089 2 H s 52 -4.558115 4 H s + 131 -2.504951 7 Li s 73 2.457309 5 Li s + 97 -2.177176 6 Li pz 95 2.138401 6 Li px + 9 -2.095129 1 Li pz 7 2.050298 1 Li px + 53 1.132771 4 H s 33 -1.100084 2 H s - Vector 91 Occ=0.000000D+00 E= 4.270944D-01 + Vector 91 Occ=0.000000D+00 E= 4.271071D-01 MO Center= -3.6D-02, 1.3D+00, -3.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.119893 6 Li s 42 -3.737536 3 H s - 149 3.618899 8 H s 14 -3.514492 1 Li s - 43 2.994212 3 H s 150 -2.834393 8 H s - 6 1.704315 1 Li s 94 -1.474662 6 Li s - 10 1.385295 1 Li s 27 -1.120375 1 Li dyy + 102 4.125440 6 Li s 42 -3.739634 3 H s + 149 3.620669 8 H s 14 -3.517827 1 Li s + 43 2.995850 3 H s 150 -2.836139 8 H s + 6 1.701856 1 Li s 94 -1.472688 6 Li s + 10 1.383465 1 Li s 27 -1.118766 1 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.316980D-01 - MO Center= -2.3D-02, -1.0D+00, -2.6D-02, r^2= 9.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.316932D-01 + MO Center= -2.2D-02, -1.0D+00, -2.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.478313 1 Li s 69 2.272409 5 Li s - 127 2.272471 7 Li s 73 -1.931159 5 Li s - 131 -1.913236 7 Li s 10 -1.499863 1 Li s - 102 1.396407 6 Li s 52 1.267127 4 H s - 32 1.251879 2 H s 33 -1.171516 2 H s + 14 2.479976 1 Li s 69 2.274719 5 Li s + 127 2.274766 7 Li s 73 -1.934713 5 Li s + 131 -1.916841 7 Li s 10 -1.500798 1 Li s + 102 1.401691 6 Li s 52 1.271658 4 H s + 32 1.256220 2 H s 33 -1.172093 2 H s - Vector 93 Occ=0.000000D+00 E= 4.418708D-01 - MO Center= -2.3D-01, 5.1D-01, -2.4D-01, r^2= 8.4D+00 + Vector 93 Occ=0.000000D+00 E= 4.419156D-01 + MO Center= -2.4D-01, 5.1D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.761381 4 H s 32 2.704724 2 H s - 102 2.428357 6 Li s 14 -1.737853 1 Li s - 65 1.733890 5 Li s 123 1.738124 7 Li s - 86 -1.541660 5 Li dyy 144 -1.524897 7 Li dyy - 83 -1.262370 5 Li dxx 146 -1.262108 7 Li dzz + 52 2.756268 4 H s 32 2.699682 2 H s + 102 2.435715 6 Li s 14 -1.743426 1 Li s + 65 1.732727 5 Li s 123 1.736925 7 Li s + 86 -1.539881 5 Li dyy 144 -1.523117 7 Li dyy + 83 -1.262082 5 Li dxx 146 -1.261796 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.497899D-01 - MO Center= 2.1D-01, -6.6D-02, 2.1D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.498104D-01 + MO Center= 2.2D-01, -6.5D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.764805 6 Li s 14 5.405050 1 Li s - 96 1.622688 6 Li py 150 1.628134 8 H s - 149 -1.614709 8 H s 43 -1.580599 3 H s - 114 -1.564840 6 Li dxz 26 1.457653 1 Li dxz - 8 -1.388280 1 Li py 42 1.268914 3 H s + 102 -5.760755 6 Li s 14 5.402844 1 Li s + 96 1.622815 6 Li py 150 1.627980 8 H s + 149 -1.614677 8 H s 43 -1.579909 3 H s + 114 -1.564485 6 Li dxz 26 1.456562 1 Li dxz + 8 -1.386712 1 Li py 42 1.267441 3 H s - Vector 95 Occ=0.000000D+00 E= 4.693720D-01 + Vector 95 Occ=0.000000D+00 E= 4.693678D-01 MO Center= -1.4D-02, -9.7D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.506617 2 H s 53 4.417649 4 H s - 32 -3.140955 2 H s 52 -3.013894 4 H s - 127 -2.018954 7 Li s 69 -1.973251 5 Li s - 14 1.637512 1 Li s 102 1.577584 6 Li s - 73 -1.449358 5 Li s 98 -1.452683 6 Li s + 33 4.506747 2 H s 53 4.418211 4 H s + 32 -3.142927 2 H s 52 -3.016266 4 H s + 127 -2.018172 7 Li s 69 -1.972643 5 Li s + 14 1.639398 1 Li s 102 1.579805 6 Li s + 73 -1.451488 5 Li s 98 -1.453522 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.775553D-01 + Vector 96 Occ=0.000000D+00 E= 4.775632D-01 MO Center= 9.9D-02, -1.1D+00, 6.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.882892 4 H s 52 -2.793280 4 H s - 33 -2.745833 2 H s 32 2.730563 2 H s - 125 1.768018 7 Li py 67 -1.737765 5 Li py - 144 -1.488594 7 Li dyy 86 1.460430 5 Li dyy - 69 -1.451400 5 Li s 123 1.372926 7 Li s + 53 2.883270 4 H s 52 -2.795869 4 H s + 32 2.733489 2 H s 33 -2.746827 2 H s + 125 1.767592 7 Li py 67 -1.737550 5 Li py + 144 -1.488787 7 Li dyy 86 1.460793 5 Li dyy + 69 -1.451721 5 Li s 123 1.372609 7 Li s - Vector 97 Occ=0.000000D+00 E= 4.891927D-01 + Vector 97 Occ=0.000000D+00 E= 4.891834D-01 MO Center= -1.5D-01, -1.1D+00, -1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.109283 1 Li pz 7 2.063334 1 Li px - 97 1.750076 6 Li pz 95 -1.732590 6 Li px - 28 -1.157807 1 Li dyz 25 1.143933 1 Li dxy - 66 1.126370 5 Li px 126 -1.120137 7 Li pz - 84 -0.979987 5 Li dxy 145 0.967374 7 Li dyz + 9 -2.108509 1 Li pz 7 2.062640 1 Li px + 97 1.749926 6 Li pz 95 -1.732381 6 Li px + 28 -1.157428 1 Li dyz 25 1.143565 1 Li dxy + 66 1.125970 5 Li px 126 -1.119735 7 Li pz + 84 -0.979679 5 Li dxy 145 0.967078 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.127409D-01 + Vector 98 Occ=0.000000D+00 E= 5.127542D-01 MO Center= -2.8D-02, -3.2D-01, -3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.328030 6 Li s 14 9.259420 1 Li s - 7 -3.759814 1 Li px 95 -3.774656 6 Li px - 9 -3.692177 1 Li pz 97 -3.708749 6 Li pz - 112 3.237109 6 Li dxx 24 -3.193492 1 Li dxx - 117 3.195841 6 Li dzz 29 -3.151759 1 Li dzz + 102 -9.330563 6 Li s 14 9.262079 1 Li s + 7 -3.759879 1 Li px 95 -3.774693 6 Li px + 9 -3.692273 1 Li pz 97 -3.708749 6 Li pz + 112 3.237001 6 Li dxx 24 -3.193470 1 Li dxx + 117 3.195719 6 Li dzz 29 -3.151753 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.555093D-01 + MO Center= -1.6D-02, 2.8D-01, -1.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.584609 5 Li s 131 -3.562816 7 Li s + 65 2.022589 5 Li s 123 -2.020967 7 Li s + 33 -1.938070 2 H s 53 1.922545 4 H s + 67 1.775100 5 Li py 125 -1.746393 7 Li py + 86 -1.548895 5 Li dyy 144 1.524938 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.465487D-01 + MO Center= 1.2D-02, -2.0D-01, 1.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.010195 6 Li s 6 2.898871 1 Li s + 33 1.953381 2 H s 53 1.941340 4 H s + 102 1.899191 6 Li s 112 -1.552096 6 Li dxx + 117 -1.552835 6 Li dzz 73 -1.516677 5 Li s + 131 -1.506785 7 Li s 14 1.434888 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.774999D-01 + MO Center= 3.2D-02, 1.3D+00, 4.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.098718 7 Li s 65 2.087258 5 Li s + 32 1.320861 2 H s 52 -1.302106 4 H s + 73 1.239881 5 Li s 131 -1.237289 7 Li s + 88 -1.186786 5 Li dzz 141 1.180593 7 Li dxx + 146 1.113534 7 Li dzz 83 -1.100600 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.573645D-01 + MO Center= -4.2D-03, -7.4D-01, -1.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.827405 2 H s 52 -2.836510 4 H s + 65 -1.356199 5 Li s 123 1.347481 7 Li s + 73 -0.920773 5 Li s 131 0.883625 7 Li s + 88 0.781934 5 Li dzz 141 -0.760752 7 Li dxx + 83 0.753139 5 Li dxx 146 -0.747721 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.726711D-01 + MO Center= -6.3D-02, 2.6D-01, -7.0D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.735791 6 Li s 73 -2.636416 5 Li s + 131 -2.627245 7 Li s 6 2.539538 1 Li s + 8 -2.059891 1 Li py 126 -2.053117 7 Li pz + 66 -2.011034 5 Li px 68 1.943748 5 Li pz + 27 -1.913001 1 Li dyy 124 1.913537 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.833896D-01 + MO Center= 5.1D-02, -5.9D-01, 5.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.276054 1 Li s 102 -2.424127 6 Li s + 94 2.405325 6 Li s 7 -1.847339 1 Li px + 9 -1.826442 1 Li pz 73 -1.426881 5 Li s + 131 -1.414705 7 Li s 24 -1.369919 1 Li dxx + 29 -1.369125 1 Li dzz 115 -1.263297 6 Li dyy + + Vector 105 Occ=0.000000D+00 E= 7.879201D-01 + MO Center= -9.8D-03, -1.0D+00, -1.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.903493 1 Li dxx 7 0.881140 1 Li px + 9 -0.864113 1 Li pz 29 -0.866584 1 Li dzz + 112 0.865443 6 Li dxx 117 -0.845330 6 Li dzz + 95 -0.801831 6 Li px 97 0.803679 6 Li pz + 37 -0.646204 2 H px 57 0.639221 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.110280D-01 + MO Center= 4.5D-02, 1.6D+00, 5.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.520614 1 Li s 65 -1.428451 5 Li s + 123 -1.426859 7 Li s 42 -1.336929 3 H s + 149 -1.306184 8 H s 32 1.125747 2 H s + 52 1.084461 4 H s 73 -0.940964 5 Li s + 131 -0.927138 7 Li s 148 0.880010 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.676044D-01 + MO Center= 7.0D-02, 1.9D+00, 8.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.848451 8 H pz 49 -0.836087 3 H pz + 154 -0.834890 8 H px 47 0.822512 3 H px + 97 0.497290 6 Li pz 95 -0.487615 6 Li px + 9 -0.426123 1 Li pz 124 -0.423792 7 Li px + 7 0.419824 1 Li px 68 0.416958 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.780036D-01 + MO Center= -8.8D-02, -3.5D-01, 2.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.009785 7 Li s 102 1.876486 6 Li s + 14 -1.433106 1 Li s 65 1.317968 5 Li s + 95 0.962254 6 Li px 97 0.946458 6 Li pz + 125 -0.782124 7 Li py 53 -0.674149 4 H s + 142 -0.648989 7 Li dxy 146 -0.645413 7 Li dzz + + Vector 109 Occ=0.000000D+00 E= 8.798590D-01 + MO Center= 1.3D-01, -4.5D-01, -1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.207408 2 H s 52 -3.145370 4 H s + 65 3.006515 5 Li s 123 -2.650224 7 Li s + 67 -1.303025 5 Li py 125 1.155691 7 Li py + 33 -0.983509 2 H s 87 -0.967317 5 Li dyz + 84 0.915366 5 Li dxy 58 -0.884847 4 H py + + Vector 110 Occ=0.000000D+00 E= 8.851016D-01 + MO Center= -1.7D-02, 1.1D+00, -2.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.941668 6 Li s 14 -3.531566 1 Li s + 7 1.491066 1 Li px 9 1.468242 1 Li pz + 95 1.291124 6 Li px 97 1.267833 6 Li pz + 48 1.060015 3 H py 6 1.040960 1 Li s + 42 -1.010515 3 H s 155 -0.926497 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.145592D-01 + MO Center= 3.1D-02, -1.0D-01, 2.3D-04, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.117548 4 H s 32 3.076952 2 H s + 65 -1.902266 5 Li s 123 -1.847480 7 Li s + 14 -0.905660 1 Li s 69 0.807056 5 Li s + 127 0.810248 7 Li s 149 0.782464 8 H s + 58 0.705606 4 H py 38 0.696797 2 H py + + Vector 112 Occ=0.000000D+00 E= 1.143825D+00 + MO Center= -4.6D-02, 2.0D-01, -2.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.897788 5 Li dxy 139 -0.885701 7 Li dyz + 136 -0.745749 7 Li dxy 81 0.727549 5 Li dyz + 84 -0.721659 5 Li dxy 145 0.709944 7 Li dyz + 142 0.586695 7 Li dxy 87 -0.573424 5 Li dyz + 9 -0.526602 1 Li pz 7 0.518034 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.150061D+00 + MO Center= -1.1D-01, -2.0D-01, -1.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.253674 1 Li s 98 -1.892297 6 Li s + 102 -1.055176 6 Li s 14 0.861476 1 Li s + 78 0.774979 5 Li dxy 139 0.752665 7 Li dyz + 136 0.673861 7 Li dxy 81 0.667879 5 Li dyz + 84 -0.594389 5 Li dxy 145 -0.577965 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.151962D+00 + MO Center= -7.0D-02, 1.6D-01, -6.3D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.151133 5 Li s 123 -2.124639 7 Li s + 69 1.168051 5 Li s 127 -1.149761 7 Li s + 73 -0.907656 5 Li s 131 0.908064 7 Li s + 81 0.860482 5 Li dyz 136 -0.845538 7 Li dxy + 86 -0.819054 5 Li dyy 144 0.820856 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.161244D+00 + MO Center= -1.9D-02, 6.0D-01, 5.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.711810 7 Li dxx 82 0.700942 5 Li dzz + 139 -0.537546 7 Li dyz 140 0.537609 7 Li dzz + 77 -0.530360 5 Li dxx 78 0.516711 5 Li dxy + 146 -0.487948 7 Li dzz 83 0.482054 5 Li dxx + 116 -0.347692 6 Li dyz 113 0.344185 6 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.168151D+00 + MO Center= -8.9D-02, 2.9D-01, -1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.827055 1 Li s 102 -1.371061 6 Li s + 148 -1.343490 8 H s 41 1.322787 3 H s + 6 0.979885 1 Li s 94 -0.797040 6 Li s + 73 0.750117 5 Li s 131 0.747173 7 Li s + 33 -0.711922 2 H s 53 -0.708114 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.173176D+00 + MO Center= 1.3D-01, -3.5D-01, 1.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.442531 6 Li s 14 -2.007083 1 Li s + 73 1.662628 5 Li s 131 1.618074 7 Li s + 33 -1.390226 2 H s 53 -1.344474 4 H s + 10 1.318175 1 Li s 102 -1.320926 6 Li s + 69 -0.987050 5 Li s 127 -0.948464 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.178176D+00 + MO Center= -7.5D-02, -7.7D-02, -4.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.909006 7 Li s 65 1.867246 5 Li s + 53 -1.399843 4 H s 33 1.385597 2 H s + 131 1.377845 7 Li s 73 -1.339897 5 Li s + 127 -1.317386 7 Li s 69 1.251066 5 Li s + 137 -0.948781 7 Li dxz 79 0.924051 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.196098D+00 + MO Center= 1.1D-02, 4.3D-01, -2.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.639617 5 Li s 127 1.623456 7 Li s + 79 1.161972 5 Li dxz 137 1.155655 7 Li dxz + 65 1.005595 5 Li s 123 0.995289 7 Li s + 85 -0.727994 5 Li dxz 143 -0.726996 7 Li dxz + 14 -0.696417 1 Li s 10 -0.671559 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.198921D+00 + MO Center= -2.5D-01, -7.3D-01, -2.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.828285 6 Li s 69 -0.933958 5 Li s + 127 -0.926449 7 Li s 115 -0.897829 6 Li dyy + 98 0.880137 6 Li s 65 -0.867482 5 Li s + 123 -0.859220 7 Li s 27 0.801232 1 Li dyy + 6 -0.794572 1 Li s 102 0.741346 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.202634D+00 + MO Center= 2.1D-03, -1.3D+00, -5.0D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.914923 1 Li dyz 110 0.918114 6 Li dyz + 107 -0.896829 6 Li dxy 19 0.875762 1 Li dxy + 116 -0.845537 6 Li dyz 28 0.830950 1 Li dyz + 113 0.828449 6 Li dxy 25 -0.802371 1 Li dxy + 9 0.554915 1 Li pz 7 -0.542994 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.207034D+00 + MO Center= 1.5D-02, -8.3D-01, 3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -2.071981 5 Li s 123 -2.077151 7 Li s + 6 2.048219 1 Li s 69 -1.747842 5 Li s + 127 -1.741422 7 Li s 33 1.229935 2 H s + 53 1.205482 4 H s 94 1.054686 6 Li s + 10 0.955328 1 Li s 29 -0.768186 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.223783D+00 + MO Center= -2.5D-02, -2.6D-02, -3.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.028159 5 Li dxz 137 -1.027719 7 Li dxz + 53 0.960506 4 H s 33 -0.930272 2 H s + 85 -0.913555 5 Li dxz 143 0.916463 7 Li dxz + 19 -0.454108 1 Li dxy 22 0.444225 1 Li dyz + 110 0.428560 6 Li dyz 107 -0.417837 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.225698D+00 + MO Center= 2.1D-02, -1.3D+00, 9.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527324 1 Li s 94 -3.364086 6 Li s + 10 1.846980 1 Li s 98 -1.850065 6 Li s + 114 -1.481849 6 Li dxz 26 1.470915 1 Li dxz + 14 -1.414105 1 Li s 108 1.359083 6 Li dxz + 102 1.341999 6 Li s 20 -1.313999 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.248258D+00 + MO Center= 3.9D-02, -6.4D-01, 3.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.346757 1 Li s 102 -2.311919 6 Li s + 94 1.132694 6 Li s 6 -0.913420 1 Li s + 113 -0.797602 6 Li dxy 19 0.792502 1 Li dxy + 116 -0.784432 6 Li dyz 22 0.778850 1 Li dyz + 107 0.757455 6 Li dxy 110 0.741898 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.252758D+00 + MO Center= 6.9D-02, -4.4D-01, 6.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.137672 7 Li s 65 2.115556 5 Li s + 94 2.078031 6 Li s 6 1.642398 1 Li s + 32 1.069959 2 H s 52 1.061497 4 H s + 115 -1.034307 6 Li dyy 112 -0.961369 6 Li dxx + 117 -0.963296 6 Li dzz 27 -0.917161 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.298893D+00 + MO Center= 1.7D-01, -9.6D-01, 1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.337096 5 Li s 123 -1.058302 7 Li s + 83 -0.625670 5 Li dxx 107 -0.623751 6 Li dxy + 110 0.625110 6 Li dyz 146 0.537422 7 Li dzz + 23 -0.519424 1 Li dzz 111 -0.517411 6 Li dzz + 106 0.509627 6 Li dxx 18 0.497132 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.301585D+00 + MO Center= -3.5D-02, -7.7D-01, -1.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.489295 7 Li s 65 3.385868 5 Li s + 94 2.545726 6 Li s 6 2.524245 1 Li s + 141 -1.114592 7 Li dxx 146 -1.114889 7 Li dzz + 83 -1.075403 5 Li dxx 88 -1.080051 5 Li dzz + 144 -1.056173 7 Li dyy 86 -1.015243 5 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.311512D+00 + MO Center= -2.3D-01, -4.3D-01, -2.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.101363 5 Li s 123 -4.098876 7 Li s + 88 -1.701074 5 Li dzz 141 1.704669 7 Li dxx + 146 1.649037 7 Li dzz 83 -1.640212 5 Li dxx + 86 -1.526670 5 Li dyy 144 1.525081 7 Li dyy + 80 -1.149461 5 Li dyy 138 1.145423 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.330950D+00 + MO Center= 8.6D-02, 2.0D+00, 9.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.049068 3 H s 148 -5.046324 8 H s + 102 -2.562604 6 Li s 154 2.530169 8 H px + 47 2.514942 3 H px 156 2.494067 8 H pz + 49 2.476633 3 H pz 14 2.214939 1 Li s + 42 1.859696 3 H s 149 -1.794129 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.354152D+00 + MO Center= 4.2D-02, -9.2D-01, 2.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.060128 5 Li s 123 -1.013582 7 Li s + 73 -0.897494 5 Li s 131 0.859048 7 Li s + 53 -0.644888 4 H s 33 0.641079 2 H s + 106 0.611952 6 Li dxx 111 -0.614805 6 Li dzz + 18 -0.567772 1 Li dxx 23 0.568452 1 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.364597D+00 + MO Center= -4.8D-02, -4.8D-01, -4.6D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.921946 1 Li s 73 -1.631181 5 Li s + 131 -1.635104 7 Li s 102 1.349034 6 Li s + 8 -1.250776 1 Li py 68 1.185896 5 Li pz + 96 -1.183675 6 Li py 126 -1.184684 7 Li pz + 6 -1.176122 1 Li s 66 -1.171229 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.510627D+00 + MO Center= -1.4D-01, -2.6D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.005000 1 Li s 65 11.710986 5 Li s + 123 11.737716 7 Li s 94 9.378226 6 Li s + 86 -3.905606 5 Li dyy 144 -3.911564 7 Li dyy + 88 -3.859331 5 Li dzz 141 -3.864044 7 Li dxx + 146 -3.852965 7 Li dzz 24 -3.829097 1 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.538033D+00 + MO Center= -2.6D-02, 7.4D-01, -1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.318307 5 Li s 123 -16.348538 7 Li s + 86 -5.551435 5 Li dyy 144 5.554581 7 Li dyy + 83 -5.426953 5 Li dxx 88 -5.421790 5 Li dzz + 141 5.427699 7 Li dxx 146 5.448093 7 Li dzz + 61 -2.801584 5 Li s 119 2.806815 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.587830D+00 + MO Center= -3.9D-01, -1.3D+00, -4.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.822017 1 Li s 94 -13.374989 6 Li s + 24 -6.981046 1 Li dxx 29 -6.965222 1 Li dzz + 27 -6.536824 1 Li dyy 112 4.949575 6 Li dxx + 117 4.932150 6 Li dzz 115 4.442301 6 Li dyy + 65 -3.965283 5 Li s 123 -3.909941 7 Li s + + Vector 136 Occ=0.000000D+00 E= 1.593748D+00 + MO Center= 4.6D-01, -6.7D-01, 4.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.598668 6 Li s 65 -10.596213 5 Li s + 123 -10.531041 7 Li s 6 8.772390 1 Li s + 115 -6.282925 6 Li dyy 112 -6.236899 6 Li dxx + 117 -6.229632 6 Li dzz 88 3.964658 5 Li dzz + 141 3.931824 7 Li dxx 83 3.909321 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.227207D+00 + MO Center= 7.4D-02, 2.2D+00, 8.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.995190 3 H s 148 -3.982591 8 H s + 102 2.227209 6 Li s 42 -2.048158 3 H s + 149 1.995785 8 H s 14 -1.930342 1 Li s + 43 1.705984 3 H s 150 -1.630388 8 H s + 40 -1.149811 3 H s 147 1.142214 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.334423D+00 + MO Center= 6.6D-02, 1.8D+00, 7.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.717108 1 Li s 73 -1.615713 5 Li s + 131 -1.610126 7 Li s 148 1.517885 8 H s + 69 -1.450506 5 Li s 127 -1.449236 7 Li s + 41 1.440180 3 H s 102 1.415278 6 Li s + 42 -1.278274 3 H s 149 -1.244935 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.397226D+00 + MO Center= 9.7D-01, -7.8D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.537128 4 H s 51 -2.624804 4 H s + 53 -2.450545 4 H s 50 1.550691 4 H s + 33 -0.826788 2 H s 131 0.783857 7 Li s + 98 0.616410 6 Li s 94 0.585940 6 Li s + 67 0.582160 5 Li py 10 0.537740 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.397394D+00 + MO Center= -9.9D-01, -9.7D-01, 9.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.665305 2 H s 31 -2.657576 2 H s + 33 -2.313543 2 H s 30 1.570484 2 H s + 52 -1.051796 4 H s 73 0.941068 5 Li s + 51 0.643410 4 H s 125 0.580964 7 Li py + 131 -0.537847 7 Li s 127 0.462034 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.219485D+00 + MO Center= 7.5D-02, 2.2D+00, 8.6D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.800821 5 Li s 123 0.801353 7 Li s + 148 0.735731 8 H s 41 0.716553 3 H s + 69 -0.552187 5 Li s 127 -0.550920 7 Li s + 44 0.520202 3 H px 46 0.512961 3 H pz + 151 -0.509706 8 H px 153 -0.501510 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.415581D+00 + MO Center= 7.4D-02, 2.1D+00, 8.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627124 3 H pz 153 -0.626491 8 H pz + 44 0.617846 3 H px 151 0.617401 8 H px + 49 0.411707 3 H pz 156 0.409043 8 H pz + 47 -0.405449 3 H px 154 -0.402993 8 H px + 73 -0.277256 5 Li s 125 -0.276287 7 Li py + + Vector 143 Occ=0.000000D+00 E= 3.464530D+00 + MO Center= 7.4D-02, 2.1D+00, 8.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.057653 1 Li s 73 -0.894988 5 Li s + 131 -0.890350 7 Li s 45 -0.865379 3 H py + 152 -0.861243 8 H py 42 -0.821395 3 H s + 65 -0.742847 5 Li s 123 -0.739552 7 Li s + 149 -0.733584 8 H s 102 0.695707 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.785900D+00 + MO Center= -1.2D-02, -1.1D+00, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.442014 2 H s 52 -1.440765 4 H s + 65 0.599956 5 Li s 35 -0.588058 2 H py + 123 -0.590168 7 Li s 55 0.582168 4 H py + 56 0.506501 4 H pz 34 -0.496474 2 H px + 36 0.462187 2 H pz 54 -0.460907 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.800225D+00 + MO Center= 6.6D-03, -5.2D-01, -1.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.381178 1 Li s 102 -1.299716 6 Li s + 94 1.099398 6 Li s 6 -0.957339 1 Li s + 10 0.644578 1 Li s 98 -0.630631 6 Li s + 34 0.583129 2 H px 56 0.579037 4 H pz + 54 0.564273 4 H px 36 0.550995 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.830427D+00 + MO Center= 5.7D-02, 1.6D+00, 6.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.584725 3 H pz 153 0.584007 8 H pz + 44 0.575834 3 H px 151 -0.575326 8 H px + 49 0.454710 3 H pz 156 -0.454660 8 H pz + 47 -0.448064 3 H px 154 0.447645 8 H px + 34 0.287018 2 H px 56 -0.280684 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.847829D+00 + MO Center= -2.4D-02, -1.0D+00, -2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.426547 2 H s 52 1.427519 4 H s + 65 -1.348353 5 Li s 123 -1.347055 7 Li s + 35 -0.827759 2 H py 55 -0.824375 4 H py + 6 -0.792210 1 Li s 94 -0.770592 6 Li s + 38 0.674312 2 H py 58 0.672151 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.859890D+00 + MO Center= 1.6D-02, -5.0D-01, -1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.652882 4 H px 36 0.633306 2 H pz + 34 0.517839 2 H px 56 -0.511388 4 H pz + 57 0.507565 4 H px 39 -0.492399 2 H pz + 37 -0.402595 2 H px 59 0.397487 4 H pz + 7 0.392154 1 Li px 9 -0.371491 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.870278D+00 + MO Center= 5.0D-02, 1.5D+00, 9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.902594 6 Li s 14 1.889164 1 Li s + 152 -0.837239 8 H py 45 0.808231 3 H py + 6 0.786546 1 Li s 94 -0.777093 6 Li s + 95 -0.711668 6 Li px 97 -0.686657 6 Li pz + 155 0.678368 8 H py 48 -0.669953 3 H py + + Vector 150 Occ=0.000000D+00 E= 3.900096D+00 + MO Center= -3.0D-03, -1.1D+00, -3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.715228 4 H py 35 0.705797 2 H py + 58 0.626497 4 H py 38 -0.617899 2 H py + 67 0.488408 5 Li py 56 0.482936 4 H pz + 125 -0.478980 7 Li py 34 -0.472267 2 H px + 73 0.461254 5 Li s 131 -0.458135 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.942993D+00 + MO Center= -2.2D-02, -1.1D+00, -6.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.596487 1 Li s 34 0.594709 2 H px + 56 0.597249 4 H pz 36 -0.582646 2 H pz + 94 0.575639 6 Li s 54 -0.563635 4 H px + 37 -0.517802 2 H px 59 -0.520033 4 H pz + 39 0.507861 2 H pz 57 0.491417 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.325564D+00 + MO Center= -6.5D-02, 6.6D-01, 2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.254161 7 Li s 65 3.175850 5 Li s + 118 1.169469 7 Li s 60 -1.141279 5 Li s + 119 -0.934148 7 Li s 61 0.911603 5 Li s + 144 0.830695 7 Li dyy 141 0.819881 7 Li dxx + 146 0.823323 7 Li dzz 86 -0.810662 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.336568D+00 + MO Center= 7.0D-02, 1.6D-01, 9.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.765431 5 Li s 123 2.700563 7 Li s + 94 1.670686 6 Li s 6 -1.599865 1 Li s + 60 -1.016300 5 Li s 118 -0.992374 7 Li s + 61 0.825548 5 Li s 119 0.806095 7 Li s + 86 -0.682249 5 Li dyy 144 -0.666814 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.339827D+00 + MO Center= -1.0D-01, -8.8D-01, -1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.952821 1 Li s 94 -2.854501 6 Li s + 65 1.556225 5 Li s 123 1.512888 7 Li s + 1 -1.043925 1 Li s 89 0.936302 6 Li s + 2 0.825343 1 Li s 27 -0.797827 1 Li dyy + 24 -0.760245 1 Li dxx 29 -0.761866 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.396973D+00 + MO Center= 7.1D-04, -1.4D+00, -5.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124781 6 Li s 6 3.021305 1 Li s + 89 -1.140731 6 Li s 1 -1.115021 1 Li s + 90 0.921205 6 Li s 2 0.906903 1 Li s + 112 -0.808017 6 Li dxx 117 -0.808232 6 Li dzz + 24 -0.768771 1 Li dxx 29 -0.768684 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 4.529939D+00 + MO Center= 7.4D-02, 2.2D+00, 8.6D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.194831 6 Li s 42 1.163993 3 H s + 149 -1.162684 8 H s 14 1.145670 1 Li s + 148 -1.098440 8 H s 41 1.090896 3 H s + 47 0.911292 3 H px 154 0.914636 8 H px + 49 0.897409 3 H pz 156 0.901221 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.788951D+00 + Vector 1 Occ=1.000000D+00 E=-1.788947D+00 MO Center= -1.7D+00, 6.6D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587198 7 Li s 119 0.436242 7 Li s + 118 0.587198 7 Li s 119 0.436243 7 Li s + 123 0.084125 7 Li s 144 -0.036536 7 Li dyy + 141 -0.036281 7 Li dxx 146 -0.036403 7 Li dzz + 73 0.029997 5 Li s 127 0.027404 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.788809D+00 + Vector 2 Occ=1.000000D+00 E=-1.788806D+00 MO Center= 1.7D+00, 6.8D-01, -1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587196 5 Li s 61 0.436233 5 Li s + 65 0.084131 5 Li s 86 -0.036597 5 Li dyy + 83 -0.036354 5 Li dxx 88 -0.036359 5 Li dzz + 131 0.029998 7 Li s 69 0.027446 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.764449D+00 + Vector 3 Occ=1.000000D+00 E=-1.764443D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.585433 6 Li s 90 0.432546 6 Li s + 89 0.585417 6 Li s 90 0.432535 6 Li s + 94 0.101747 6 Li s 1 0.046405 1 Li s + 112 -0.044053 6 Li dxx 117 -0.043999 6 Li dzz + 115 -0.042887 6 Li dyy 2 0.034607 1 Li s + 98 0.030072 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.763857D+00 + Vector 4 Occ=1.000000D+00 E=-1.763854D+00 MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.585476 1 Li s 2 0.432339 1 Li s + 1 0.585460 1 Li s 2 0.432328 1 Li s + 6 0.102043 1 Li s 89 -0.046551 6 Li s + 24 -0.044991 1 Li dxx 29 -0.044947 1 Li dzz + 27 -0.043192 1 Li dyy 90 -0.034089 6 Li s + 10 0.031307 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.093192D-01 + Vector 5 Occ=1.000000D+00 E=-4.093352D-01 MO Center= 7.3D-02, 2.1D+00, 8.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.244294 3 H s 148 0.242265 8 H s - 42 0.192789 3 H s 149 0.192186 8 H s - 40 0.176916 3 H s 147 0.176671 8 H s + 41 0.244292 3 H s 148 0.242264 8 H s + 42 0.192775 3 H s 149 0.192171 8 H s + 40 0.176918 3 H s 147 0.176673 8 H s + 14 -0.090173 1 Li s 73 0.088589 5 Li s + 131 0.088077 7 Li s 102 -0.081719 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.866878D-01 + Vector 6 Occ=1.000000D+00 E=-2.866803D-01 MO Center= -1.6D-02, -1.0D+00, -1.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.259281 2 H s 52 0.258247 4 H s - 6 0.178403 1 Li s 94 0.177601 6 Li s - 31 0.174600 2 H s 51 0.174155 4 H s + 32 0.259288 2 H s 52 0.258258 4 H s + 6 0.178395 1 Li s 94 0.177589 6 Li s + 31 0.174602 2 H s 51 0.174159 4 H s + 65 0.127922 5 Li s 123 0.127851 7 Li s + 30 0.116795 2 H s 50 0.116529 4 H s - Vector 7 Occ=1.000000D+00 E=-2.568276D-01 + Vector 7 Occ=1.000000D+00 E=-2.568133D-01 MO Center= -1.0D-02, -1.0D+00, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.306011 2 H s 52 -0.306155 4 H s - 31 0.197015 2 H s 51 -0.197372 4 H s - 65 -0.159364 5 Li s 123 0.158973 7 Li s + 32 0.306042 2 H s 52 -0.306185 4 H s + 31 0.197016 2 H s 51 -0.197371 4 H s + 65 -0.159360 5 Li s 123 0.158971 7 Li s + 30 0.127914 2 H s 50 -0.128172 4 H s + 61 0.061591 5 Li s 119 -0.061422 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.600130D-01 + Vector 8 Occ=0.000000D+00 E=-1.600095D-01 MO Center= -2.4D-01, 1.6D+00, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.513706 7 Li s 69 0.469595 5 Li s - 123 -0.334460 7 Li s 65 0.303672 5 Li s - 125 -0.181306 7 Li py 67 0.169514 5 Li py + 127 -0.513467 7 Li s 69 0.469423 5 Li s + 123 -0.334475 7 Li s 65 0.303715 5 Li s + 125 -0.181303 7 Li py 67 0.169522 5 Li py + 131 -0.143858 7 Li s 73 0.141228 5 Li s + 126 -0.115367 7 Li pz 124 0.113463 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.588155D-01 + Vector 9 Occ=0.000000D+00 E=-1.588123D-01 MO Center= 1.9D-01, 1.4D+00, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.468147 5 Li s 127 0.417727 7 Li s - 65 0.312680 5 Li s 123 0.280878 7 Li s + 69 0.467791 5 Li s 127 0.417443 7 Li s + 65 0.312685 5 Li s 123 0.280908 7 Li s + 67 0.135691 5 Li py 68 -0.119020 5 Li pz + 125 0.116809 7 Li py 66 0.111757 5 Li px + 124 -0.107333 7 Li px 126 0.103827 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.445695D-01 + Vector 10 Occ=0.000000D+00 E=-1.445664D-01 MO Center= 1.2D-01, -7.7D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.373746 3 H s 150 -0.368980 8 H s - 98 -0.345229 6 Li s 10 0.301806 1 Li s - 94 -0.266168 6 Li s 6 0.263967 1 Li s - 102 -0.213629 6 Li s 14 0.180222 1 Li s + 43 0.373778 3 H s 150 -0.369007 8 H s + 98 -0.344692 6 Li s 10 0.301425 1 Li s + 94 -0.266178 6 Li s 6 0.263978 1 Li s + 102 -0.218662 6 Li s 14 0.185147 1 Li s + 114 -0.091280 6 Li dxz 26 0.088565 1 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.341521D-01 + Vector 11 Occ=0.000000D+00 E=-1.341539D-01 MO Center= -1.2D-01, -2.4D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.469461 6 Li s 33 -0.452126 2 H s - 53 -0.451646 4 H s 10 0.445755 1 Li s - 14 0.269317 1 Li s 102 0.259579 6 Li s - 6 0.215219 1 Li s 73 -0.205313 5 Li s - 131 -0.204997 7 Li s 94 0.196789 6 Li s + 98 0.468744 6 Li s 33 -0.452123 2 H s + 53 -0.451646 4 H s 10 0.445071 1 Li s + 14 0.271388 1 Li s 102 0.262151 6 Li s + 6 0.215333 1 Li s 73 -0.207921 5 Li s + 131 -0.207463 7 Li s 94 0.196937 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.101039D-01 + Vector 12 Occ=0.000000D+00 E=-1.101002D-01 MO Center= 3.5D-02, 1.1D-01, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.204606 3 H s 150 -1.203972 8 H s - 98 0.993039 6 Li s 10 -0.986092 1 Li s - 14 -0.480863 1 Li s 102 0.415922 6 Li s - 70 -0.211505 5 Li px 130 -0.210937 7 Li pz - 128 -0.205502 7 Li px 72 -0.199530 5 Li pz + 43 1.204455 3 H s 150 -1.203870 8 H s + 98 0.992599 6 Li s 10 -0.985903 1 Li s + 14 -0.475942 1 Li s 102 0.412306 6 Li s + 70 -0.211709 5 Li px 130 -0.211135 7 Li pz + 128 -0.205622 7 Li px 72 -0.199650 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.055214D-01 - MO Center= 3.0D-04, 2.3D-01, -7.4D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.055124D-01 + MO Center= 3.2D-04, 2.3D-01, -7.4D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.364598 7 Li px 72 0.362779 5 Li pz - 70 0.324426 5 Li px 130 -0.319683 7 Li pz + 128 -0.364903 7 Li px 72 0.363055 5 Li pz + 70 0.324713 5 Li px 130 -0.319940 7 Li pz + 99 0.133394 6 Li px 101 -0.132457 6 Li pz + 13 0.129670 1 Li pz 11 -0.128521 1 Li px + 68 0.094115 5 Li pz 124 -0.094054 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.050245D-01 + Vector 14 Occ=0.000000D+00 E=-1.050096D-01 MO Center= -2.8D-02, -1.3D+00, -2.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.343519 6 Li py 12 0.312771 1 Li py - 43 -0.254368 3 H s 127 0.207127 7 Li s - 70 -0.205525 5 Li px 130 -0.205797 7 Li pz - 69 0.203852 5 Li s 14 -0.200829 1 Li s - 150 -0.183309 8 H s 128 0.181313 7 Li px + 100 0.344762 6 Li py 12 0.314026 1 Li py + 43 -0.254449 3 H s 14 -0.206471 1 Li s + 70 -0.205335 5 Li px 127 0.205431 7 Li s + 130 -0.205635 7 Li pz 69 0.202160 5 Li s + 150 -0.183363 8 H s 128 0.181065 7 Li px - Vector 15 Occ=0.000000D+00 E=-9.500869D-02 - MO Center= -4.3D-01, 1.5D+00, 4.9D-01, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.499710D-02 + MO Center= -4.2D-01, 1.5D+00, 4.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.838893 5 Li s 14 0.779114 1 Li s - 131 -0.703004 7 Li s 129 -0.670138 7 Li py - 102 0.647836 6 Li s 33 -0.642505 2 H s - 71 -0.550195 5 Li py 53 -0.500036 4 H s - 69 0.404377 5 Li s 127 0.327035 7 Li s + 73 -0.845781 5 Li s 14 0.783537 1 Li s + 131 -0.706303 7 Li s 129 -0.670821 7 Li py + 102 0.653465 6 Li s 33 -0.643387 2 H s + 71 -0.552680 5 Li py 53 -0.502924 4 H s + 69 0.402785 5 Li s 127 0.326620 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.478867D-02 - MO Center= 4.6D-01, -5.5D-01, -4.5D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-9.477265D-02 + MO Center= 4.6D-01, -5.4D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.661879 4 H s 131 0.664105 7 Li s - 71 0.561779 5 Li py 33 -0.524940 2 H s - 73 -0.474484 5 Li s 129 -0.420377 7 Li py - 72 0.400055 5 Li pz 70 -0.379144 5 Li px - 127 -0.373308 7 Li s 130 0.344897 7 Li pz + 131 0.689126 7 Li s 53 0.663144 4 H s + 71 0.561875 5 Li py 33 -0.528170 2 H s + 73 -0.501348 5 Li s 129 -0.422689 7 Li py + 72 0.400407 5 Li pz 70 -0.379559 5 Li px + 127 -0.373347 7 Li s 130 0.345693 7 Li pz - Vector 17 Occ=0.000000D+00 E=-7.597212D-02 - MO Center= 6.9D-02, 1.5D+00, 7.9D-02, r^2= 3.2D+01 + Vector 17 Occ=0.000000D+00 E=-7.591243D-02 + MO Center= 6.9D-02, 1.5D+00, 8.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.266188 5 Li s 131 -4.266926 7 Li s - 14 4.070575 1 Li s 102 3.212183 6 Li s - 10 1.044768 1 Li s 98 0.994506 6 Li s - 75 0.677374 5 Li py 133 0.669703 7 Li py - 134 0.656973 7 Li pz 74 0.641295 5 Li px + 73 -4.241746 5 Li s 131 -4.243074 7 Li s + 14 4.045716 1 Li s 102 3.191930 6 Li s + 10 1.047442 1 Li s 98 0.997892 6 Li s + 75 0.676782 5 Li py 133 0.669330 7 Li py + 134 0.656079 7 Li pz 74 0.640462 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.112010D-02 - MO Center= -1.5D-02, -1.1D+00, -2.6D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.107404D-02 + MO Center= -1.5D-02, -1.0D+00, -2.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.081065 5 Li s 131 -1.050265 7 Li s - 13 -0.592818 1 Li pz 101 -0.594617 6 Li pz - 99 0.586601 6 Li px 11 0.583613 1 Li px - 33 0.542005 2 H s 53 -0.539953 4 H s - 72 0.492269 5 Li pz 130 0.484859 7 Li pz + 73 1.119432 5 Li s 131 -1.088350 7 Li s + 13 -0.597339 1 Li pz 101 -0.599030 6 Li pz + 11 0.588051 1 Li px 99 0.590947 6 Li px + 33 0.551042 2 H s 53 -0.548942 4 H s + 72 0.493163 5 Li pz 130 0.485598 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.582912D-02 - MO Center= 1.5D-02, -2.7D-02, 1.7D-02, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-6.573790D-02 + MO Center= 1.2D-02, 4.9D-04, 1.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -2.215654 8 H s 43 2.042047 3 H s - 98 -1.239357 6 Li s 10 1.167640 1 Li s - 128 0.729343 7 Li px 72 0.714269 5 Li pz - 100 -0.703823 6 Li py 12 0.680374 1 Li py - 16 0.653466 1 Li py 70 0.648250 5 Li px + 150 -2.242979 8 H s 43 2.069432 3 H s + 98 -1.248746 6 Li s 10 1.174975 1 Li s + 128 0.735363 7 Li px 72 0.720083 5 Li pz + 100 -0.709752 6 Li py 12 0.685631 1 Li py + 70 0.654613 5 Li px 130 0.643240 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.169536D-02 - MO Center= -5.8D-02, -3.2D+00, -7.7D-02, r^2= 2.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.148542D-02 + MO Center= -5.6D-02, -3.1D+00, -7.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.282089 6 Li s 14 4.141702 1 Li s - 73 -3.678194 5 Li s 131 -3.661348 7 Li s - 33 -1.435811 2 H s 53 -1.432115 4 H s - 69 0.782876 5 Li s 127 0.783313 7 Li s - 43 -0.716849 3 H s 104 0.602011 6 Li py + 102 4.542235 6 Li s 14 4.407310 1 Li s + 73 -3.939397 5 Li s 131 -3.918665 7 Li s + 33 -1.472559 2 H s 53 -1.468814 4 H s + 69 0.805958 5 Li s 127 0.806305 7 Li s + 43 -0.726380 3 H s 104 0.669132 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.026100D-02 - MO Center= 1.8D-01, -1.1D+00, 1.7D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.020262D-02 + MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.180680 6 Li pz 103 1.165615 6 Li px - 17 1.102620 1 Li pz 101 -1.092128 6 Li pz - 15 -1.086410 1 Li px 99 1.076879 6 Li px - 13 1.048601 1 Li pz 11 -1.035726 1 Li px - 128 0.704650 7 Li px 132 0.699341 7 Li px + 105 1.160119 6 Li pz 103 -1.146432 6 Li px + 101 1.099490 6 Li pz 99 -1.084397 6 Li px + 17 -1.076927 1 Li pz 13 -1.055651 1 Li pz + 15 1.060836 1 Li px 11 1.042813 1 Li px + 128 -0.710275 7 Li px 72 0.703653 5 Li pz - Vector 22 Occ=0.000000D+00 E=-5.810573D-02 - MO Center= -7.6D-03, 7.8D-02, -9.8D-03, r^2= 2.7D+01 + Vector 22 Occ=0.000000D+00 E=-5.804202D-02 + MO Center= -1.1D-02, 1.9D-03, -1.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.989491 6 Li s 14 -6.763310 1 Li s - 150 3.984047 8 H s 43 -3.891944 3 H s - 103 -1.112382 6 Li px 105 -1.096137 6 Li pz - 15 -1.020311 1 Li px 17 -1.004806 1 Li pz - 12 0.642909 1 Li py 73 -0.632344 5 Li s + 102 8.266701 6 Li s 14 -7.047744 1 Li s + 150 4.007004 8 H s 43 -3.918999 3 H s + 103 -1.182636 6 Li px 105 -1.165386 6 Li pz + 15 -1.089426 1 Li px 17 -1.071970 1 Li pz + 12 0.693349 1 Li py 73 -0.625794 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.764744D-02 - MO Center= -1.9D-01, 3.1D+00, -9.5D-02, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.720879D-02 + MO Center= -1.7D-01, 3.1D+00, -7.1D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.462565 5 Li s 131 -1.429843 7 Li s - 133 -0.385953 7 Li py 75 0.379834 5 Li py - 129 -0.329525 7 Li py 65 -0.325275 5 Li s - 71 0.325655 5 Li py 123 0.326534 7 Li s - 127 0.321346 7 Li s 15 -0.319726 1 Li px + 73 2.097912 5 Li s 131 -2.062326 7 Li s + 15 -0.367765 1 Li px 17 0.346950 1 Li pz + 127 0.348218 7 Li s 129 -0.342726 7 Li py + 53 0.340171 4 H s 33 -0.337908 2 H s + 71 0.338278 5 Li py 69 -0.335025 5 Li s - Vector 24 Occ=0.000000D+00 E=-5.712090D-02 - MO Center= 5.2D-02, -2.6D-01, 5.3D-02, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.695749D-02 + MO Center= 5.2D-02, -1.8D-01, 5.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.531694 1 Li s 102 -2.449932 6 Li s - 10 0.999239 1 Li s 98 -0.923150 6 Li s - 104 0.867680 6 Li py 43 0.853257 3 H s - 16 -0.843426 1 Li py 103 0.829212 6 Li px - 100 0.822670 6 Li py 105 0.814894 6 Li pz + 14 1.738650 1 Li s 102 -1.535948 6 Li s + 10 1.038312 1 Li s 98 -0.939636 6 Li s + 104 0.894557 6 Li py 16 -0.842129 1 Li py + 100 0.800558 6 Li py 12 -0.771151 1 Li py + 43 0.671419 3 H s 103 0.674147 6 Li px - Vector 25 Occ=0.000000D+00 E=-5.457890D-02 - MO Center= 8.1D-02, 1.8D+00, 1.7D-02, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.402890D-02 + MO Center= 6.9D-02, 1.7D+00, 7.3D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.638756 1 Li s 73 -5.728872 5 Li s - 131 -5.747185 7 Li s 102 5.585219 6 Li s - 10 1.804522 1 Li s 98 1.668751 6 Li s - 134 1.310038 7 Li pz 74 1.284789 5 Li px - 76 -1.261384 5 Li pz 132 -1.245054 7 Li px + 14 6.195652 1 Li s 131 -5.342494 7 Li s + 73 -5.310194 5 Li s 102 5.195170 6 Li s + 10 1.865627 1 Li s 98 1.731333 6 Li s + 134 1.236371 7 Li pz 74 1.210464 5 Li px + 76 -1.181610 5 Li pz 132 -1.169095 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.663106D-02 - MO Center= 2.1D-01, -3.0D+00, 1.8D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.609977D-02 + MO Center= 1.6D-01, -3.1D+00, 1.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.534423 6 Li s 73 -4.425524 5 Li s - 131 -4.423395 7 Li s 14 4.395090 1 Li s - 33 -1.810974 2 H s 53 -1.809714 4 H s - 98 1.497638 6 Li s 104 1.440980 6 Li py - 16 1.399846 1 Li py 10 1.378871 1 Li s + 14 4.509764 1 Li s 73 -4.386689 5 Li s + 131 -4.398607 7 Li s 102 4.351544 6 Li s + 33 -1.886169 2 H s 53 -1.886633 4 H s + 98 1.613878 6 Li s 10 1.465276 1 Li s + 16 1.431914 1 Li py 104 1.437775 6 Li py - Vector 27 Occ=0.000000D+00 E=-4.605742D-02 - MO Center= -1.4D-01, 1.7D-01, -1.3D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.576820D-02 + MO Center= -1.4D-01, 1.5D-01, -1.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.807209 7 Li px 76 0.803031 5 Li pz - 74 0.601999 5 Li px 134 -0.598672 7 Li pz - 73 0.539358 5 Li s 131 -0.520009 7 Li s - 15 -0.436774 1 Li px 17 0.423178 1 Li pz - 103 0.317669 6 Li px 105 -0.295584 6 Li pz + 76 0.781152 5 Li pz 132 -0.774050 7 Li px + 134 -0.593757 7 Li pz 74 0.583653 5 Li px + 73 0.552730 5 Li s 15 -0.465099 1 Li px + 17 0.431502 1 Li pz 131 -0.431166 7 Li s + 103 0.351002 6 Li px 105 -0.311660 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.550806D-02 - MO Center= -1.7D-01, -1.1D-01, -1.7D-01, r^2= 6.0D+01 + Vector 28 Occ=0.000000D+00 E=-4.491052D-02 + MO Center= -1.7D-01, -6.4D-02, -1.7D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.064309 6 Li s 73 -6.511852 5 Li s - 131 -6.463197 7 Li s 14 6.335905 1 Li s - 16 2.064531 1 Li py 104 2.055399 6 Li py - 33 -0.807987 2 H s 53 -0.802210 4 H s - 76 -0.646946 5 Li pz 132 -0.623061 7 Li px + 102 7.106321 6 Li s 73 -6.523917 5 Li s + 131 -6.478470 7 Li s 14 6.311433 1 Li s + 16 2.019272 1 Li py 104 2.012841 6 Li py + 33 -0.686289 2 H s 53 -0.680700 4 H s + 76 -0.645483 5 Li pz 132 -0.626247 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.228701D-02 - MO Center= -3.6D-01, -1.2D+00, -3.6D-01, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-4.162662D-02 + MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.864377 6 Li s 132 -0.902882 7 Li px - 76 -0.896329 5 Li pz 15 0.852592 1 Li px - 17 0.834172 1 Li pz 73 -0.802230 5 Li s - 131 -0.760640 7 Li s 74 -0.731730 5 Li px - 134 -0.720914 7 Li pz 150 -0.708677 8 H s + 102 2.550098 6 Li s 14 -1.033148 1 Li s + 132 -0.909033 7 Li px 76 -0.902076 5 Li pz + 73 -0.768830 5 Li s 74 -0.746564 5 Li px + 134 -0.735276 7 Li pz 131 -0.728985 7 Li s + 15 0.712881 1 Li px 150 -0.706694 8 H s - Vector 30 Occ=0.000000D+00 E=-4.045701D-02 - MO Center= -1.5D-02, -1.9D+00, 1.9D-02, r^2= 6.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.998733D-02 + MO Center= -2.0D-02, -1.8D+00, -8.6D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.329368 5 Li s 131 -16.003043 7 Li s - 69 3.249639 5 Li s 127 -3.240492 7 Li s - 74 -2.728917 5 Li px 134 2.729304 7 Li pz - 33 2.678104 2 H s 53 -2.658320 4 H s - 76 2.650409 5 Li pz 132 -2.578562 7 Li px + 73 16.719280 5 Li s 131 -16.449656 7 Li s + 69 3.843921 5 Li s 127 -3.832712 7 Li s + 33 2.899347 2 H s 53 -2.881562 4 H s + 74 -2.647472 5 Li px 134 2.654690 7 Li pz + 76 2.552052 5 Li pz 132 -2.490030 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.956856D-02 - MO Center= 1.7D-01, 7.1D-01, 1.1D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.888101D-02 + MO Center= 7.9D-02, 8.0D-01, 2.0D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.343452 1 Li s 131 -16.240960 7 Li s - 73 -15.995243 5 Li s 102 15.263083 6 Li s - 75 3.458185 5 Li py 133 3.460929 7 Li py - 104 2.518881 6 Li py 16 2.487623 1 Li py - 134 2.123743 7 Li pz 74 2.029746 5 Li px + 14 17.046919 1 Li s 131 -15.871187 7 Li s + 73 -15.516555 5 Li s 102 14.709823 6 Li s + 133 3.434463 7 Li py 75 3.366852 5 Li py + 16 2.410133 1 Li py 104 2.420181 6 Li py + 134 2.063943 7 Li pz 74 1.982201 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.895715D-02 - MO Center= -2.1D-02, -3.5D-01, -1.5D-02, r^2= 5.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.863473D-02 + MO Center= 7.2D-02, -4.5D-01, -8.0D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.524675 5 Li s 131 -8.473443 7 Li s - 69 3.388295 5 Li s 127 -3.383278 7 Li s - 75 -2.714317 5 Li py 133 2.705331 7 Li py - 17 1.807434 1 Li pz 15 -1.788158 1 Li px - 105 1.626599 6 Li pz 103 -1.598710 6 Li px + 73 6.057376 5 Li s 131 -5.590473 7 Li s + 69 2.845899 5 Li s 127 -2.830953 7 Li s + 75 -2.452125 5 Li py 133 2.356874 7 Li py + 15 -1.421587 1 Li px 17 1.393895 1 Li pz + 105 1.264241 6 Li pz 103 -1.205840 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.788970D-02 - MO Center= 5.5D-02, -3.5D-01, 5.3D-02, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.706904D-02 + MO Center= 3.9D-02, -3.7D-01, 4.0D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -52.485526 6 Li s 14 51.273704 1 Li s - 103 7.503020 6 Li px 15 7.370911 1 Li px - 105 7.371484 6 Li pz 17 7.283242 1 Li pz - 104 -4.925078 6 Li py 16 4.293299 1 Li py - 132 2.828321 7 Li px 76 2.806257 5 Li pz + 102 -51.768744 6 Li s 14 50.764623 1 Li s + 103 7.356254 6 Li px 15 7.244407 1 Li px + 105 7.214997 6 Li pz 17 7.161460 1 Li pz + 104 -4.974245 6 Li py 16 4.397561 1 Li py + 132 2.845559 7 Li px 76 2.811984 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.445672D-02 - MO Center= 3.9D-01, -3.1D-01, 4.1D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.373208D-02 + MO Center= 2.4D-01, -1.7D+00, 2.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.944961 7 Li s 73 10.788083 5 Li s - 134 3.997658 7 Li pz 74 -3.941860 5 Li px - 76 2.849277 5 Li pz 132 -2.831406 7 Li px - 53 1.448855 4 H s 33 -1.424127 2 H s - 101 1.380104 6 Li pz 99 -1.354854 6 Li px + 73 6.339735 5 Li s 131 -6.197218 7 Li s + 105 3.337515 6 Li pz 103 -3.248114 6 Li px + 75 -2.902948 5 Li py 133 2.890083 7 Li py + 69 -2.489194 5 Li s 127 2.496225 7 Li s + 17 2.101169 1 Li pz 15 -2.065089 1 Li px - Vector 35 Occ=0.000000D+00 E=-2.431706D-02 - MO Center= -3.9D-04, -1.5D+00, 3.0D-04, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.328260D-02 + MO Center= -4.4D-03, -1.5D+00, 8.4D-03, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.851131 1 Li s 102 -15.781122 6 Li s - 105 4.753979 6 Li pz 15 4.716249 1 Li px - 17 4.617555 1 Li pz 103 4.623753 6 Li px - 16 -3.620238 1 Li py 104 3.421292 6 Li py - 132 -1.830538 7 Li px 74 -1.741840 5 Li px + 14 17.512056 1 Li s 102 -17.349251 6 Li s + 15 5.065292 1 Li px 105 4.968573 6 Li pz + 103 4.844766 6 Li px 17 4.732457 1 Li pz + 16 -3.461276 1 Li py 104 3.270497 6 Li py + 132 -1.760528 7 Li px 134 -1.695692 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.426990D-02 - MO Center= -1.3D-02, 1.9D+00, 1.3D-02, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.297285D-02 + MO Center= 1.2D-01, -1.3D-01, 9.8D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.508331 5 Li s 131 -23.521112 7 Li s - 75 -5.185260 5 Li py 133 5.154431 7 Li py - 103 -4.137233 6 Li px 105 4.072852 6 Li pz - 15 -3.571229 1 Li px 17 3.501887 1 Li pz - 76 3.316369 5 Li pz 132 -3.265742 7 Li px + 73 7.320739 5 Li s 131 -7.299117 7 Li s + 17 5.512261 1 Li pz 15 -5.215785 1 Li px + 74 -4.076400 5 Li px 134 3.963085 7 Li pz + 103 3.247065 6 Li px 105 -3.083344 6 Li pz + 76 -1.923412 5 Li pz 132 1.890488 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.366384D-02 - MO Center= -4.4D-01, -4.4D-01, -4.5D-01, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.268681D-02 + MO Center= -4.3D-01, 3.0D+00, -3.5D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.826049 1 Li pz 15 4.673944 1 Li px - 103 -3.980541 6 Li px 105 3.948747 6 Li pz - 76 3.392125 5 Li pz 132 -3.403299 7 Li px - 74 2.693038 5 Li px 134 -2.586545 7 Li pz - 13 1.053660 1 Li pz 11 -1.033973 1 Li px + 131 -24.382221 7 Li s 73 24.109104 5 Li s + 76 5.201894 5 Li pz 132 -5.189090 7 Li px + 75 -4.106606 5 Li py 133 4.097829 7 Li py + 134 3.855400 7 Li pz 74 -3.681320 5 Li px + 103 -3.656602 6 Li px 105 3.620570 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.156413D-02 - MO Center= -8.7D-02, 5.6D-01, -1.2D-01, r^2= 7.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.090095D-02 + MO Center= -7.0D-02, 7.2D-01, -1.1D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.964155 1 Li s 73 -23.420482 5 Li s - 131 -23.221135 7 Li s 102 20.766415 6 Li s - 16 4.980715 1 Li py 104 4.493663 6 Li py - 134 3.695952 7 Li pz 74 3.665231 5 Li px - 76 -3.401114 5 Li pz 132 -3.308278 7 Li px + 14 26.306404 1 Li s 73 -23.868137 5 Li s + 131 -23.521774 7 Li s 102 21.122677 6 Li s + 16 4.991438 1 Li py 104 4.516994 6 Li py + 74 3.629092 5 Li px 134 3.632542 7 Li pz + 76 -3.373364 5 Li pz 15 3.241464 1 Li px - Vector 39 Occ=0.000000D+00 E=-1.882829D-02 - MO Center= -4.3D-02, 1.9D-01, -4.3D-02, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.801547D-02 + MO Center= -3.7D-02, -1.2D-01, -4.9D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.663178 1 Li s 69 -5.313935 5 Li s - 127 -5.287315 7 Li s 10 4.770874 1 Li s - 98 3.828961 6 Li s 73 -3.522462 5 Li s - 131 -3.538174 7 Li s 12 2.313665 1 Li py - 130 2.180171 7 Li pz 70 2.146869 5 Li px + 69 -5.150583 5 Li s 127 -5.123061 7 Li s + 10 5.040641 1 Li s 98 4.118455 6 Li s + 12 2.339048 1 Li py 14 2.270970 1 Li s + 100 2.189345 6 Li py 102 -2.139134 6 Li s + 130 2.148749 7 Li pz 70 2.117145 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.382574D-02 - MO Center= 2.9D-02, -1.7D+00, 1.0D-02, r^2= 5.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.310548D-02 + MO Center= 3.2D-02, -1.6D+00, 1.1D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.158092 6 Li s 98 2.702063 6 Li s - 73 -2.420480 5 Li s 131 -2.336824 7 Li s - 14 2.175654 1 Li s 10 1.657766 1 Li s - 100 1.596591 6 Li py 12 1.411911 1 Li py - 69 -1.031025 5 Li s 127 -1.034856 7 Li s + 102 3.573891 6 Li s 98 2.732384 6 Li s + 73 -2.254735 5 Li s 131 -2.156127 7 Li s + 100 1.536496 6 Li py 14 1.444339 1 Li s + 10 1.361280 1 Li s 12 1.308309 1 Li py + 99 -1.051878 6 Li px 101 -1.032398 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.133952D-02 - MO Center= 6.1D-03, -3.0D-01, 2.5D-03, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.119296D-02 + MO Center= 3.6D-04, -2.9D-01, -3.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.587946 1 Li s 102 -41.656720 6 Li s - 10 11.012146 1 Li s 98 -10.918908 6 Li s - 103 5.834875 6 Li px 15 5.711854 1 Li px - 105 5.716972 6 Li pz 17 5.637678 1 Li pz - 11 3.916416 1 Li px 104 -3.885166 6 Li py + 14 41.392338 1 Li s 102 -41.462532 6 Li s + 10 11.005895 1 Li s 98 -10.897640 6 Li s + 103 5.794115 6 Li px 15 5.657802 1 Li px + 105 5.676877 6 Li pz 17 5.584158 1 Li pz + 11 3.916982 1 Li px 104 -3.922092 6 Li py - Vector 42 Occ=0.000000D+00 E=-2.126435D-03 - MO Center= -5.8D-02, -4.0D-01, -5.8D-02, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.698101D-03 + MO Center= -4.8D-02, -4.4D-01, -5.0D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.582825 6 Li s 33 -3.058612 2 H s - 53 -3.059541 4 H s 10 2.762143 1 Li s - 102 2.521797 6 Li s 43 1.770632 3 H s - 14 -1.369711 1 Li s 15 -1.358005 1 Li px - 17 -1.338863 1 Li pz 150 1.296837 8 H s + 98 3.576666 6 Li s 33 -3.120714 2 H s + 53 -3.122245 4 H s 10 2.821294 1 Li s + 102 2.147913 6 Li s 43 1.775331 3 H s + 14 -1.354601 1 Li s 15 -1.360451 1 Li px + 17 -1.341835 1 Li pz 150 1.307575 8 H s - Vector 43 Occ=0.000000D+00 E= 3.106113D-03 - MO Center= 1.3D-01, -5.1D-01, 1.2D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.325657D-03 + MO Center= 1.4D-01, -5.1D-01, 1.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.825109 5 Li s 131 -3.769459 7 Li s - 17 1.323204 1 Li pz 15 -1.297572 1 Li px - 101 0.934001 6 Li pz 99 -0.924346 6 Li px - 76 0.914811 5 Li pz 132 -0.901894 7 Li px - 53 0.818199 4 H s 33 -0.812579 2 H s + 73 4.015618 5 Li s 131 -3.964203 7 Li s + 17 1.343842 1 Li pz 15 -1.317314 1 Li px + 76 0.946959 5 Li pz 101 0.945903 6 Li pz + 99 -0.936073 6 Li px 132 -0.934210 7 Li px + 53 0.870385 4 H s 33 -0.865729 2 H s - Vector 44 Occ=0.000000D+00 E= 4.572614D-03 - MO Center= -2.4D-01, -2.8D-01, -2.3D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.750340D-03 + MO Center= -2.5D-01, -3.0D-01, -2.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.773505 5 Li s 131 -17.636135 7 Li s - 33 -4.444393 2 H s 53 4.446053 4 H s - 134 2.822557 7 Li pz 74 -2.792144 5 Li px - 76 2.638564 5 Li pz 132 -2.588140 7 Li px - 105 2.092066 6 Li pz 103 -2.056168 6 Li px + 73 17.545357 5 Li s 131 -17.417392 7 Li s + 33 -4.441408 2 H s 53 4.441388 4 H s + 134 2.784977 7 Li pz 74 -2.754265 5 Li px + 76 2.588801 5 Li pz 132 -2.540168 7 Li px + 105 2.080901 6 Li pz 103 -2.045322 6 Li px - Vector 45 Occ=0.000000D+00 E= 6.507083D-03 - MO Center= -9.3D-02, 1.1D+00, -9.8D-02, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 6.953061D-03 + MO Center= -9.4D-02, 1.2D+00, -9.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.934063 1 Li s 131 -11.722378 7 Li s - 73 -11.613876 5 Li s 102 10.643203 6 Li s - 75 2.775187 5 Li py 133 2.758494 7 Li py - 43 2.435153 3 H s 150 2.086783 8 H s - 132 -1.765788 7 Li px 76 -1.752096 5 Li pz + 14 12.287136 1 Li s 131 -11.980314 7 Li s + 73 -11.888958 5 Li s 102 10.853585 6 Li s + 75 2.834571 5 Li py 133 2.815397 7 Li py + 43 2.430061 3 H s 150 2.084269 8 H s + 132 -1.814667 7 Li px 76 -1.804356 5 Li pz - Vector 46 Occ=0.000000D+00 E= 1.246292D-02 - MO Center= -9.0D-02, -2.4D-01, -6.5D-02, r^2= 3.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.258967D-02 + MO Center= -8.0D-02, -2.2D-01, -5.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.788335 6 Li s 14 13.077519 1 Li s - 73 -12.262045 5 Li s 131 -12.077577 7 Li s - 69 -8.953349 5 Li s 127 -8.984120 7 Li s - 104 2.988343 6 Li py 16 2.965425 1 Li py - 43 2.361492 3 H s 150 2.214209 8 H s + 102 13.584309 6 Li s 14 13.317812 1 Li s + 73 -12.280106 5 Li s 131 -12.092972 7 Li s + 69 -9.022827 5 Li s 127 -9.052008 7 Li s + 16 2.990915 1 Li py 104 2.980935 6 Li py + 43 2.401389 3 H s 150 2.219061 8 H s - Vector 47 Occ=0.000000D+00 E= 1.328031D-02 - MO Center= 7.0D-02, -8.7D-01, 6.3D-02, r^2= 4.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.366536D-02 + MO Center= 7.0D-02, -8.8D-01, 5.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.665846 1 Li s 10 3.776325 1 Li s - 102 -3.435470 6 Li s 98 -2.890946 6 Li s - 73 -2.504448 5 Li s 131 -2.463670 7 Li s - 11 2.155698 1 Li px 13 2.118349 1 Li pz - 99 1.868188 6 Li px 101 1.830011 6 Li pz + 14 7.841688 1 Li s 10 3.736636 1 Li s + 102 -3.543964 6 Li s 98 -2.961985 6 Li s + 11 2.129312 1 Li px 73 -2.109862 5 Li s + 13 2.083143 1 Li pz 131 -2.011483 7 Li s + 99 1.911303 6 Li px 101 1.860492 6 Li pz - Vector 48 Occ=0.000000D+00 E= 1.354927D-02 - MO Center= -1.6D-02, 8.3D-01, 1.2D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 1.378631D-02 + MO Center= -1.7D-02, 8.3D-01, 1.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.848069 5 Li s 131 -2.838900 7 Li s - 69 2.591967 5 Li s 127 -2.521078 7 Li s - 133 1.819231 7 Li py 75 -1.802009 5 Li py - 70 -1.734788 5 Li px 130 1.742871 7 Li pz - 72 1.732564 5 Li pz 128 -1.701408 7 Li px + 131 -2.665651 7 Li s 73 2.621570 5 Li s + 69 2.587782 5 Li s 127 -2.540031 7 Li s + 133 1.813600 7 Li py 75 -1.787846 5 Li py + 70 -1.732441 5 Li px 130 1.734946 7 Li pz + 72 1.719599 5 Li pz 128 -1.705830 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.196118D-02 - MO Center= -1.3D-01, -3.5D-01, 5.3D-02, r^2= 4.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.216107D-02 + MO Center= -1.5D-01, -3.5D-01, 6.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.381527 7 Li s 73 24.533385 5 Li s - 133 3.840042 7 Li py 75 -3.736417 5 Li py - 127 3.677131 7 Li s 134 3.692212 7 Li pz - 69 -3.566291 5 Li s 74 -3.516395 5 Li px - 132 -3.487090 7 Li px 76 3.427612 5 Li pz + 131 -25.738708 7 Li s 73 24.778680 5 Li s + 133 3.898346 7 Li py 75 -3.775571 5 Li py + 134 3.746224 7 Li pz 127 3.677138 7 Li s + 69 -3.547239 5 Li s 74 -3.555693 5 Li px + 132 -3.536612 7 Li px 76 3.464967 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.240868D-02 - MO Center= 5.3D-02, -1.0D+00, -1.6D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.257152D-02 + MO Center= 6.6D-02, -1.1D+00, -1.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.796464 5 Li s 102 -11.433643 6 Li s - 14 -10.501706 1 Li s 131 9.877367 7 Li s - 98 5.613333 6 Li s 53 -5.144433 4 H s - 33 -4.991704 2 H s 10 4.911664 1 Li s - 69 -2.594142 5 Li s 127 -2.322262 7 Li s + 73 12.063381 5 Li s 102 -11.573257 6 Li s + 14 -10.625337 1 Li s 131 9.874765 7 Li s + 98 5.559448 6 Li s 53 -5.143354 4 H s + 33 -4.969369 2 H s 10 4.842863 1 Li s + 69 -2.539938 5 Li s 127 -2.234390 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.051837D-02 - MO Center= -6.7D-02, -3.4D-01, -6.8D-02, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 3.062416D-02 + MO Center= -6.6D-02, -3.3D-01, -6.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.736121 1 Li s 102 -32.887686 6 Li s - 98 7.584519 6 Li s 10 -7.510139 1 Li s - 15 5.292484 1 Li px 17 5.207933 1 Li pz - 103 5.099214 6 Li px 105 5.012993 6 Li pz - 43 3.989448 3 H s 150 -3.753372 8 H s + 14 34.791348 1 Li s 102 -32.916547 6 Li s + 98 7.538874 6 Li s 10 -7.466986 1 Li s + 15 5.300578 1 Li px 17 5.215365 1 Li pz + 103 5.107280 6 Li px 105 5.020410 6 Li pz + 43 4.016872 3 H s 150 -3.778705 8 H s - Vector 52 Occ=0.000000D+00 E= 3.937626D-02 - MO Center= 1.3D-01, -1.4D+00, 1.3D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.944424D-02 + MO Center= 1.3D-01, -1.4D+00, 1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.531911 6 Li s 73 -11.676958 5 Li s - 131 -11.676038 7 Li s 69 8.481485 5 Li s - 127 8.466705 7 Li s 14 7.798801 1 Li s - 98 -7.513820 6 Li s 10 -6.838621 1 Li s - 33 -3.345998 2 H s 53 -3.332489 4 H s + 102 16.640501 6 Li s 73 -11.843231 5 Li s + 131 -11.842794 7 Li s 69 8.477310 5 Li s + 127 8.462570 7 Li s 14 8.028655 1 Li s + 98 -7.513578 6 Li s 10 -6.865978 1 Li s + 33 -3.335463 2 H s 53 -3.322028 4 H s - Vector 53 Occ=0.000000D+00 E= 4.232612D-02 - MO Center= -1.9D-01, 8.2D-01, -1.8D-01, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 4.240640D-02 + MO Center= -1.9D-01, 8.1D-01, -1.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.232878 1 Li s 102 -30.446474 6 Li s - 10 -6.156249 1 Li s 43 -5.088417 3 H s - 15 4.554550 1 Li px 17 4.504923 1 Li pz - 150 4.457385 8 H s 103 4.215204 6 Li px - 105 4.132444 6 Li pz 98 4.018236 6 Li s + 14 33.548097 1 Li s 102 -30.830305 6 Li s + 10 -6.149300 1 Li s 43 -5.069453 3 H s + 15 4.600825 1 Li px 17 4.550959 1 Li pz + 150 4.453589 8 H s 103 4.270537 6 Li px + 105 4.186411 6 Li pz 98 4.064734 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.569293D-02 + Vector 54 Occ=0.000000D+00 E= 4.582301D-02 MO Center= 3.0D-01, -2.9D-01, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.250733 6 Li pz 103 2.174954 6 Li px - 101 1.979332 6 Li pz 99 -1.956071 6 Li px - 15 -1.680464 1 Li px 17 1.669703 1 Li pz - 128 -1.504594 7 Li px 72 1.474686 5 Li pz - 132 1.439105 7 Li px 74 -1.407490 5 Li px + 105 -2.278548 6 Li pz 103 2.200182 6 Li px + 101 1.983485 6 Li pz 99 -1.959954 6 Li px + 15 -1.690998 1 Li px 17 1.678238 1 Li pz + 128 -1.507111 7 Li px 72 1.477126 5 Li pz + 132 1.456914 7 Li px 76 -1.431532 5 Li pz - Vector 55 Occ=0.000000D+00 E= 5.001978D-02 - MO Center= -3.1D-02, -1.0D+00, -4.2D-02, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.017626D-02 + MO Center= -3.2D-02, -1.0D+00, -4.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.305120 6 Li s 14 -4.418989 1 Li s - 12 -2.532551 1 Li py 100 2.477306 6 Li py - 10 -2.101031 1 Li s 16 1.939948 1 Li py - 98 1.794345 6 Li s 103 -1.775194 6 Li px - 105 -1.719267 6 Li pz 104 -1.675085 6 Li py + 102 5.369806 6 Li s 14 -4.486284 1 Li s + 12 -2.534633 1 Li py 100 2.479848 6 Li py + 10 -2.095159 1 Li s 16 1.963977 1 Li py + 103 -1.802172 6 Li px 98 1.790043 6 Li s + 105 -1.742437 6 Li pz 104 -1.698611 6 Li py - Vector 56 Occ=0.000000D+00 E= 5.055888D-02 + Vector 56 Occ=0.000000D+00 E= 5.062463D-02 MO Center= -3.7D-01, -1.1D+00, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.751487 7 Li s 69 4.721283 5 Li s - 73 -3.135709 5 Li s 131 3.083630 7 Li s - 13 1.964653 1 Li pz 11 -1.916216 1 Li px - 71 -1.922821 5 Li py 129 1.912135 7 Li py - 17 -1.511590 1 Li pz 15 1.472271 1 Li px + 127 -4.759967 7 Li s 69 4.730300 5 Li s + 73 -3.270925 5 Li s 131 3.216843 7 Li s + 13 1.969022 1 Li pz 11 -1.919336 1 Li px + 71 -1.924483 5 Li py 129 1.913847 7 Li py + 17 -1.545365 1 Li pz 15 1.497555 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.995230D-02 - MO Center= -1.5D-02, -1.9D-01, -2.5D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 7.012205D-02 + MO Center= -1.6D-02, -1.8D-01, -1.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.006994 5 Li s 131 -9.977588 7 Li s - 53 4.108051 4 H s 33 -3.806434 2 H s - 127 3.690952 7 Li s 69 -3.282729 5 Li s - 134 1.958565 7 Li pz 74 -1.900231 5 Li px - 76 1.866224 5 Li pz 132 -1.867064 7 Li px + 73 10.138231 5 Li s 131 -10.115386 7 Li s + 53 4.121400 4 H s 33 -3.798677 2 H s + 127 3.709571 7 Li s 69 -3.276442 5 Li s + 134 1.986590 7 Li pz 74 -1.924946 5 Li px + 76 1.890691 5 Li pz 132 -1.893684 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.142910D-02 - MO Center= 1.5D-02, -2.4D-01, 3.4D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.150811D-02 + MO Center= 1.6D-02, -2.4D-01, 3.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.929517 6 Li s 10 5.459640 1 Li s - 69 -4.558931 5 Li s 127 -4.216410 7 Li s - 33 -3.968428 2 H s 53 -3.607781 4 H s - 43 2.164247 3 H s 100 2.111843 6 Li py - 12 2.052252 1 Li py 14 -1.860317 1 Li s + 98 5.937032 6 Li s 10 5.466238 1 Li s + 69 -4.572199 5 Li s 127 -4.209861 7 Li s + 33 -3.982187 2 H s 53 -3.599443 4 H s + 43 2.164395 3 H s 100 2.114478 6 Li py + 12 2.054651 1 Li py 14 -1.897697 1 Li s - Vector 59 Occ=0.000000D+00 E= 7.387992D-02 + Vector 59 Occ=0.000000D+00 E= 7.393441D-02 MO Center= -1.5D-01, -5.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.116525 6 Li s 14 -16.467334 1 Li s - 10 -9.404078 1 Li s 98 8.870452 6 Li s - 11 -3.302368 1 Li px 13 -3.253390 1 Li pz - 99 -3.033394 6 Li px 101 -2.988302 6 Li pz - 103 -2.402299 6 Li px 105 -2.358112 6 Li pz + 102 -18.117826 6 Li s 14 16.507457 1 Li s + 10 9.411266 1 Li s 98 -8.878865 6 Li s + 11 3.305828 1 Li px 13 3.257160 1 Li pz + 99 3.039841 6 Li px 101 2.995055 6 Li pz + 103 2.398048 6 Li px 105 2.354507 6 Li pz - Vector 60 Occ=0.000000D+00 E= 7.665099D-02 - MO Center= 9.3D-02, -4.8D-01, 7.0D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 7.674883D-02 + MO Center= 9.1D-02, -4.9D-01, 6.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.818778 1 Li s 131 -6.669411 7 Li s - 73 -6.618921 5 Li s 53 5.490971 4 H s - 33 5.462472 2 H s 69 -5.311978 5 Li s - 127 -5.268381 7 Li s 102 4.162435 6 Li s - 71 1.877688 5 Li py 129 1.847139 7 Li py + 14 9.764853 1 Li s 131 -6.684344 7 Li s + 73 -6.632937 5 Li s 53 5.493713 4 H s + 33 5.465062 2 H s 69 -5.324850 5 Li s + 127 -5.281061 7 Li s 102 4.248477 6 Li s + 71 1.880317 5 Li py 129 1.849663 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.330717D-01 + Vector 61 Occ=0.000000D+00 E= 1.331188D-01 MO Center= -2.1D-02, -3.3D-01, -1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.357263 5 Li s 127 1.355649 7 Li s - 94 -0.909377 6 Li s 6 -0.899671 1 Li s - 85 -0.882280 5 Li dxz 143 -0.882576 7 Li dxz - 65 -0.861910 5 Li s 123 -0.865416 7 Li s - 32 0.752925 2 H s 52 0.756648 4 H s + 69 1.360129 5 Li s 127 1.358442 7 Li s + 94 -0.909908 6 Li s 6 -0.900090 1 Li s + 85 -0.882173 5 Li dxz 143 -0.882458 7 Li dxz + 65 -0.862956 5 Li s 123 -0.866447 7 Li s + 32 0.753000 2 H s 52 0.756736 4 H s - Vector 62 Occ=0.000000D+00 E= 1.386109D-01 + Vector 62 Occ=0.000000D+00 E= 1.386143D-01 MO Center= 6.6D-02, 3.5D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.049621 2 H s 53 -1.045930 4 H s - 142 -0.953827 7 Li dxy 87 0.942397 5 Li dyz - 84 0.566970 5 Li dxy 145 -0.554240 7 Li dyz - 88 0.286080 5 Li dzz 97 -0.287486 6 Li pz - 95 0.281477 6 Li px 141 -0.276900 7 Li dxx + 33 1.047718 2 H s 53 -1.044074 4 H s + 142 -0.953704 7 Li dxy 87 0.942261 5 Li dyz + 84 0.567612 5 Li dxy 145 -0.554883 7 Li dyz + 88 0.286024 5 Li dzz 97 -0.287369 6 Li pz + 95 0.281357 6 Li px 141 -0.276850 7 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.460311D-01 + Vector 63 Occ=0.000000D+00 E= 1.460378D-01 MO Center= -1.3D-01, 1.1D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.216670 2 H s 53 -3.205175 4 H s - 145 0.821747 7 Li dyz 84 -0.791943 5 Li dxy - 85 -0.580161 5 Li dxz 143 0.573051 7 Li dxz - 144 -0.564865 7 Li dyy 86 0.557636 5 Li dyy - 69 0.497313 5 Li s 127 -0.499640 7 Li s + 33 3.217956 2 H s 53 -3.206456 4 H s + 145 0.821362 7 Li dyz 84 -0.791692 5 Li dxy + 85 -0.580528 5 Li dxz 143 0.573438 7 Li dxz + 144 -0.564852 7 Li dyy 86 0.557617 5 Li dyy + 69 0.498686 5 Li s 127 -0.501074 7 Li s - Vector 64 Occ=0.000000D+00 E= 1.475604D-01 + Vector 64 Occ=0.000000D+00 E= 1.475839D-01 MO Center= -2.9D-02, -2.4D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.445582 1 Li s 102 -2.355335 6 Li s - 150 -1.360699 8 H s 43 1.197264 3 H s - 149 -0.845450 8 H s 10 0.777227 1 Li s - 42 0.775032 3 H s 27 -0.583243 1 Li dyy - 84 0.578101 5 Li dxy 142 0.560485 7 Li dxy + 14 2.446910 1 Li s 102 -2.354538 6 Li s + 150 -1.361175 8 H s 43 1.197593 3 H s + 149 -0.845996 8 H s 10 0.777045 1 Li s + 42 0.775513 3 H s 27 -0.583421 1 Li dyy + 84 0.577959 5 Li dxy 142 0.560414 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.588567D-01 + Vector 65 Occ=0.000000D+00 E= 1.588577D-01 MO Center= -2.9D-02, -4.8D-01, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -0.517609 6 Li dyz 113 0.510915 6 Li dxy - 28 0.505542 1 Li dyz 25 -0.493871 1 Li dxy - 9 -0.471555 1 Li pz 7 0.462919 1 Li px - 83 -0.454691 5 Li dxx 146 0.456665 7 Li dzz - 141 -0.440236 7 Li dxx 88 0.436691 5 Li dzz + 116 -0.517527 6 Li dyz 113 0.510831 6 Li dxy + 28 0.505504 1 Li dyz 25 -0.493834 1 Li dxy + 9 -0.471306 1 Li pz 7 0.462685 1 Li px + 83 -0.454778 5 Li dxx 146 0.456748 7 Li dzz + 141 -0.440417 7 Li dxx 88 0.436870 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 1.785156D-01 + Vector 66 Occ=0.000000D+00 E= 1.785446D-01 MO Center= -1.3D-02, -3.7D-01, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.529228 5 Li s 127 3.543081 7 Li s - 10 -2.671959 1 Li s 98 -2.365117 6 Li s - 33 -1.246499 2 H s 12 -1.236695 1 Li py - 100 -1.202531 6 Li py 53 -1.187157 4 H s - 32 0.868991 2 H s 43 -0.840707 3 H s + 69 3.529316 5 Li s 127 3.544025 7 Li s + 10 -2.670880 1 Li s 98 -2.364869 6 Li s + 33 -1.249001 2 H s 12 -1.236793 1 Li py + 100 -1.202761 6 Li py 53 -1.184050 4 H s + 32 0.869793 2 H s 43 -0.841842 3 H s - Vector 67 Occ=0.000000D+00 E= 1.789087D-01 - MO Center= 2.5D-02, -2.2D-02, 3.1D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.789033D-01 + MO Center= 2.5D-02, -2.3D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.368358 5 Li s 131 -1.309234 7 Li s - 53 -0.762526 4 H s 144 0.740469 7 Li dyy - 86 -0.711415 5 Li dyy 84 -0.687526 5 Li dxy - 145 0.661721 7 Li dyz 33 0.647738 2 H s - 52 0.636316 4 H s 87 0.589941 5 Li dyz + 73 1.371976 5 Li s 131 -1.307904 7 Li s + 53 -0.768105 4 H s 144 0.741711 7 Li dyy + 86 -0.709486 5 Li dyy 84 -0.689491 5 Li dxy + 145 0.659155 7 Li dyz 33 0.643857 2 H s + 52 0.639330 4 H s 87 0.592007 5 Li dyz - Vector 68 Occ=0.000000D+00 E= 2.068570D-01 + Vector 68 Occ=0.000000D+00 E= 2.068845D-01 MO Center= -4.9D-02, 2.1D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.311750 2 H s 53 -2.271752 4 H s - 127 1.935720 7 Li s 69 -1.855954 5 Li s - 73 -1.758350 5 Li s 131 1.682149 7 Li s - 143 -1.329677 7 Li dxz 85 1.313290 5 Li dxz - 130 -1.084634 7 Li pz 72 -1.053600 5 Li pz + 33 2.312428 2 H s 53 -2.272575 4 H s + 127 1.936277 7 Li s 69 -1.856541 5 Li s + 73 -1.749064 5 Li s 131 1.672645 7 Li s + 143 -1.329689 7 Li dxz 85 1.313314 5 Li dxz + 130 -1.085117 7 Li pz 72 -1.054168 5 Li pz - Vector 69 Occ=0.000000D+00 E= 2.139334D-01 + Vector 69 Occ=0.000000D+00 E= 2.139654D-01 MO Center= 7.1D-02, -9.0D-01, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.674977 1 Li s 98 3.521821 6 Li s - 32 -2.404327 2 H s 52 -2.399721 4 H s - 69 -2.350081 5 Li s 127 -2.286088 7 Li s - 14 -1.780073 1 Li s 131 1.523381 7 Li s - 73 1.431202 5 Li s 102 -1.280041 6 Li s + 10 3.678983 1 Li s 98 3.526190 6 Li s + 32 -2.404828 2 H s 52 -2.400291 4 H s + 69 -2.353875 5 Li s 127 -2.290047 7 Li s + 14 -1.789683 1 Li s 131 1.535327 7 Li s + 73 1.443645 5 Li s 102 -1.294889 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.199419D-01 + Vector 70 Occ=0.000000D+00 E= 2.199516D-01 MO Center= -1.0D-01, -1.1D+00, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.875982 1 Li dxx 29 -0.865515 1 Li dzz - 117 -0.814793 6 Li dzz 112 0.808696 6 Li dxx - 28 0.404685 1 Li dyz 25 -0.400669 1 Li dxy - 146 -0.326821 7 Li dzz 113 0.322022 6 Li dxy - 116 -0.319340 6 Li dyz 83 0.317515 5 Li dxx + 24 0.875962 1 Li dxx 29 -0.865456 1 Li dzz + 117 -0.814907 6 Li dzz 112 0.808792 6 Li dxx + 28 0.404549 1 Li dyz 25 -0.400570 1 Li dxy + 146 -0.326787 7 Li dzz 113 0.322043 6 Li dxy + 116 -0.319339 6 Li dyz 13 -0.315924 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.223082D-01 + Vector 71 Occ=0.000000D+00 E= 2.223070D-01 MO Center= -4.9D-02, -7.0D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.817248 6 Li s 14 3.495059 1 Li s - 95 -1.480355 6 Li px 97 -1.455170 6 Li pz - 7 -1.428926 1 Li px 9 -1.405353 1 Li pz - 98 1.309425 6 Li s 94 0.939613 6 Li s - 6 -0.890339 1 Li s 142 0.838809 7 Li dxy + 102 -3.817542 6 Li s 14 3.494639 1 Li s + 95 -1.479380 6 Li px 97 -1.454197 6 Li pz + 7 -1.428093 1 Li px 9 -1.404531 1 Li pz + 98 1.312314 6 Li s 94 0.938296 6 Li s + 6 -0.889218 1 Li s 142 0.839735 7 Li dxy - Vector 72 Occ=0.000000D+00 E= 2.262193D-01 + Vector 72 Occ=0.000000D+00 E= 2.262219D-01 MO Center= -7.7D-03, -2.6D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.852720 2 H s 53 3.828351 4 H s - 14 2.273412 1 Li s 32 2.006365 2 H s - 52 2.005289 4 H s 69 -1.880474 5 Li s - 127 -1.882216 7 Li s 73 -1.752359 5 Li s - 131 -1.741434 7 Li s 102 1.595494 6 Li s + 33 3.853769 2 H s 53 3.829427 4 H s + 14 2.273137 1 Li s 32 2.006247 2 H s + 52 2.005176 4 H s 69 -1.881803 5 Li s + 127 -1.883529 7 Li s 73 -1.751998 5 Li s + 131 -1.740867 7 Li s 102 1.595171 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.321306D-01 - MO Center= -5.5D-02, -4.3D-01, -6.1D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.321390D-01 + MO Center= -5.5D-02, -4.2D-01, -6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.643391 1 Li s 98 -2.185786 6 Li s - 102 -1.380476 6 Li s 14 0.930814 1 Li s - 11 0.895345 1 Li px 13 0.881975 1 Li pz - 149 0.843917 8 H s 99 0.834765 6 Li px - 101 0.821836 6 Li pz 43 -0.791834 3 H s + 10 2.643415 1 Li s 98 -2.183886 6 Li s + 102 -1.384979 6 Li s 14 0.932704 1 Li s + 11 0.896337 1 Li px 13 0.882959 1 Li pz + 149 0.845184 8 H s 99 0.835288 6 Li px + 101 0.822358 6 Li pz 43 -0.791836 3 H s - Vector 74 Occ=0.000000D+00 E= 2.555256D-01 + Vector 74 Occ=0.000000D+00 E= 2.555466D-01 MO Center= -5.7D-02, -3.6D-01, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.314489 2 H s 53 2.294892 4 H s - 10 -1.200878 1 Li s 98 -1.198505 6 Li s - 14 1.074825 1 Li s 73 -0.817975 5 Li s - 42 0.792027 3 H s 131 -0.786247 7 Li s - 102 0.765598 6 Li s 145 0.742266 7 Li dyz + 33 2.315357 2 H s 53 2.295784 4 H s + 10 -1.198254 1 Li s 98 -1.196693 6 Li s + 14 1.074156 1 Li s 73 -0.818375 5 Li s + 42 0.792780 3 H s 131 -0.786657 7 Li s + 102 0.767553 6 Li s 145 0.742037 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.861080D-01 + Vector 75 Occ=0.000000D+00 E= 2.861225D-01 MO Center= 2.7D-02, 4.1D-02, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.799426 1 Li s 131 -3.625685 7 Li s - 73 -3.408276 5 Li s 32 -3.143797 2 H s - 52 -3.016153 4 H s 127 2.819029 7 Li s - 102 2.699811 6 Li s 69 2.634949 5 Li s - 123 2.078039 7 Li s 98 -2.015136 6 Li s + 14 3.810883 1 Li s 131 -3.636421 7 Li s + 73 -3.419090 5 Li s 32 -3.144497 2 H s + 52 -3.017309 4 H s 127 2.818786 7 Li s + 102 2.710020 6 Li s 69 2.634995 5 Li s + 123 2.077338 7 Li s 98 -2.014217 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.881707D-01 + Vector 76 Occ=0.000000D+00 E= 2.881895D-01 MO Center= 9.4D-02, -6.4D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.454120 5 Li s 131 -5.256136 7 Li s - 69 -3.837345 5 Li s 127 3.697159 7 Li s - 52 3.416124 4 H s 32 -3.287009 2 H s - 65 -2.472564 5 Li s 123 2.379342 7 Li s - 67 2.308921 5 Li py 125 -2.212785 7 Li py + 73 5.460055 5 Li s 131 -5.261712 7 Li s + 69 -3.838785 5 Li s 127 3.698866 7 Li s + 52 3.412038 4 H s 32 -3.283089 2 H s + 65 -2.469753 5 Li s 123 2.376710 7 Li s + 67 2.306817 5 Li py 125 -2.210812 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.082432D-01 - MO Center= -3.5D-02, -1.6D-01, 1.5D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.082487D-01 + MO Center= -4.1D-02, -1.6D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.108009 7 Li s 73 -3.689568 5 Li s - 32 3.484944 2 H s 52 -3.380684 4 H s - 123 -1.822553 7 Li s 65 1.664907 5 Li s - 125 1.548788 7 Li py 67 -1.451226 5 Li py - 10 1.416157 1 Li s 98 -1.415377 6 Li s + 131 4.107057 7 Li s 73 -3.667803 5 Li s + 32 3.478199 2 H s 52 -3.368846 4 H s + 123 -1.822077 7 Li s 65 1.657396 5 Li s + 125 1.547493 7 Li py 10 1.512165 1 Li s + 98 -1.510368 6 Li s 67 -1.445248 5 Li py - Vector 78 Occ=0.000000D+00 E= 3.082878D-01 - MO Center= 2.9D-02, -3.7D-01, -1.0D-01, r^2= 1.1D+01 + Vector 78 Occ=0.000000D+00 E= 3.082904D-01 + MO Center= 3.4D-02, -3.7D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.669626 1 Li s 98 -5.607297 6 Li s - 14 -2.941850 1 Li s 102 1.747447 6 Li s - 73 1.639743 5 Li s 9 1.490087 1 Li pz - 97 1.438163 6 Li pz 116 1.326906 6 Li dyz - 28 1.320069 1 Li dyz 94 -1.267535 6 Li s + 10 5.644667 1 Li s 98 -5.582422 6 Li s + 14 -2.928767 1 Li s 102 1.743170 6 Li s + 73 1.702745 5 Li s 9 1.497452 1 Li pz + 97 1.448529 6 Li pz 116 1.332325 6 Li dyz + 28 1.320958 1 Li dyz 94 -1.261118 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.193169D-01 - MO Center= -4.4D-03, 1.1D+00, -2.0D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.193373D-01 + MO Center= -4.3D-03, 1.1D+00, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.616226 5 Li s 102 -3.530512 6 Li s - 131 3.498859 7 Li s 14 -3.100586 1 Li s - 10 -1.504498 1 Li s 43 -1.480375 3 H s - 42 1.399039 3 H s 149 1.404417 8 H s - 150 -1.330622 8 H s 130 -0.920307 7 Li pz + 73 3.619750 5 Li s 102 -3.531275 6 Li s + 131 3.502673 7 Li s 14 -3.106844 1 Li s + 10 -1.502644 1 Li s 43 -1.481846 3 H s + 42 1.399695 3 H s 149 1.405193 8 H s + 150 -1.331763 8 H s 130 -0.921189 7 Li pz - Vector 80 Occ=0.000000D+00 E= 3.217432D-01 + Vector 80 Occ=0.000000D+00 E= 3.217338D-01 MO Center= -1.8D-01, -7.4D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.234229 1 Li dxy 28 -1.213313 1 Li dyz - 116 0.999254 6 Li dyz 113 -0.951586 6 Li dxy - 84 -0.866962 5 Li dxy 145 0.825702 7 Li dyz - 142 0.719880 7 Li dxy 87 -0.706307 5 Li dyz - 11 0.697484 1 Li px 29 -0.684545 1 Li dzz + 25 1.233988 1 Li dxy 28 -1.212995 1 Li dyz + 116 0.999623 6 Li dyz 113 -0.951929 6 Li dxy + 84 -0.866936 5 Li dxy 145 0.825567 7 Li dyz + 142 0.720222 7 Li dxy 87 -0.706546 5 Li dyz + 11 0.697625 1 Li px 29 -0.684446 1 Li dzz - Vector 81 Occ=0.000000D+00 E= 3.347844D-01 + Vector 81 Occ=0.000000D+00 E= 3.348067D-01 MO Center= 3.7D-02, -9.0D-01, 2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.254041 6 Li s 14 16.730972 1 Li s - 10 -3.571953 1 Li s 98 3.458364 6 Li s - 95 -2.824677 6 Li px 7 -2.782618 1 Li px - 97 -2.774565 6 Li pz 9 -2.740470 1 Li pz - 26 -2.692697 1 Li dxz 114 2.679418 6 Li dxz + 102 -17.266414 6 Li s 14 16.742666 1 Li s + 10 -3.571244 1 Li s 98 3.457563 6 Li s + 95 -2.824185 6 Li px 7 -2.782180 1 Li px + 97 -2.774086 6 Li pz 9 -2.740009 1 Li pz + 26 -2.692924 1 Li dxz 114 2.679733 6 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.397703D-01 + Vector 82 Occ=0.000000D+00 E= 3.397922D-01 MO Center= -5.3D-02, 1.6D+00, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.184923 1 Li s 69 -4.094211 5 Li s - 127 -4.098052 7 Li s 73 -3.048242 5 Li s - 131 -3.010242 7 Li s 43 2.387073 3 H s - 65 -2.361541 5 Li s 123 -2.370989 7 Li s - 150 1.991615 8 H s 98 1.976660 6 Li s + 14 5.189924 1 Li s 69 -4.094613 5 Li s + 127 -4.098484 7 Li s 73 -3.053541 5 Li s + 131 -3.015307 7 Li s 43 2.388009 3 H s + 65 -2.361489 5 Li s 123 -2.371004 7 Li s + 150 1.992755 8 H s 98 1.976408 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.447748D-01 + Vector 83 Occ=0.000000D+00 E= 3.447931D-01 MO Center= 1.9D-02, 4.2D-01, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.418602 5 Li s 131 -5.432951 7 Li s - 32 2.625802 2 H s 52 -2.609576 4 H s - 86 1.815511 5 Li dyy 144 -1.814429 7 Li dyy - 65 -1.690330 5 Li s 123 1.677568 7 Li s - 33 1.368180 2 H s 69 -1.368821 5 Li s + 73 5.424992 5 Li s 131 -5.439328 7 Li s + 32 2.624723 2 H s 52 -2.608563 4 H s + 86 1.815499 5 Li dyy 144 -1.814378 7 Li dyy + 65 -1.690956 5 Li s 123 1.678165 7 Li s + 33 1.369053 2 H s 69 -1.369256 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.662490D-01 + Vector 84 Occ=0.000000D+00 E= 3.662751D-01 MO Center= 3.0D-01, -1.2D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.955496 6 Li s 14 -11.547437 1 Li s - 103 -1.518139 6 Li px 105 -1.483975 6 Li pz - 104 1.473903 6 Li py 94 -1.399515 6 Li s - 15 -1.371068 1 Li px 17 -1.353706 1 Li pz - 16 -1.102445 1 Li py 95 0.904394 6 Li px + 102 12.974418 6 Li s 14 -11.562473 1 Li s + 103 -1.519751 6 Li px 105 -1.485552 6 Li pz + 104 1.476809 6 Li py 94 -1.402081 6 Li s + 15 -1.372434 1 Li px 17 -1.355045 1 Li pz + 16 -1.104542 1 Li py 95 0.905738 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.690347D-01 + Vector 85 Occ=0.000000D+00 E= 3.690515D-01 MO Center= -3.8D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.908039 1 Li s 73 -5.539452 5 Li s - 131 -5.539958 7 Li s 102 3.890774 6 Li s - 10 -3.728030 1 Li s 98 -3.402575 6 Li s - 6 -3.249795 1 Li s 69 3.079971 5 Li s - 127 3.080739 7 Li s 94 -2.886857 6 Li s + 14 7.917853 1 Li s 73 -5.545987 5 Li s + 131 -5.546551 7 Li s 102 3.894292 6 Li s + 10 -3.727492 1 Li s 98 -3.402383 6 Li s + 6 -3.250130 1 Li s 69 3.079098 5 Li s + 127 3.079872 7 Li s 94 -2.886476 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.758694D-01 - MO Center= -4.5D-02, 9.0D-02, 2.7D-03, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.759047D-01 + MO Center= -4.5D-02, 9.0D-02, 2.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.102778 5 Li s 131 -6.071966 7 Li s - 123 1.522866 7 Li s 65 -1.500453 5 Li s - 127 1.292774 7 Li s 69 -1.254391 5 Li s - 75 -1.171504 5 Li py 133 1.160314 7 Li py - 144 -0.913270 7 Li dyy 86 0.896020 5 Li dyy + 73 6.110758 5 Li s 131 -6.079696 7 Li s + 123 1.521933 7 Li s 65 -1.499485 5 Li s + 127 1.293074 7 Li s 69 -1.254634 5 Li s + 75 -1.173591 5 Li py 133 1.162350 7 Li py + 144 -0.912963 7 Li dyy 86 0.895683 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.811531D-01 - MO Center= -2.2D-02, 6.8D-01, 2.8D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.811755D-01 + MO Center= -2.2D-02, 6.8D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.013201 5 Li px 126 -1.013127 7 Li pz - 124 -0.977966 7 Li px 68 0.946692 5 Li pz - 70 -0.660238 5 Li px 130 0.656929 7 Li pz - 120 0.650537 7 Li px 128 0.652882 7 Li px - 64 -0.634346 5 Li pz 72 -0.628853 5 Li pz + 66 1.012844 5 Li px 126 -1.012737 7 Li pz + 124 -0.977996 7 Li px 68 0.946745 5 Li pz + 70 -0.660255 5 Li px 130 0.657049 7 Li pz + 120 0.650658 7 Li px 128 0.653115 7 Li px + 64 -0.634382 5 Li pz 72 -0.629226 5 Li pz - Vector 88 Occ=0.000000D+00 E= 3.819633D-01 - MO Center= 5.5D-02, -1.2D-01, 3.2D-03, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.820000D-01 + MO Center= 5.5D-02, -1.2D-01, 3.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.472606 5 Li s 127 2.446338 7 Li s - 98 -1.922516 6 Li s 102 -1.695231 6 Li s - 65 1.487214 5 Li s 123 1.459650 7 Li s - 32 1.380765 2 H s 52 1.378612 4 H s - 94 -1.281735 6 Li s 67 1.224112 5 Li py + 69 2.473257 5 Li s 127 2.446960 7 Li s + 98 -1.924693 6 Li s 102 -1.703192 6 Li s + 65 1.487313 5 Li s 123 1.459752 7 Li s + 32 1.381377 2 H s 52 1.379197 4 H s + 94 -1.283702 6 Li s 67 1.224805 5 Li py - Vector 89 Occ=0.000000D+00 E= 3.858558D-01 - MO Center= -8.4D-03, -1.1D+00, -5.2D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.858706D-01 + MO Center= -8.5D-03, -1.1D+00, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.633185 1 Li s 14 2.582941 1 Li s - 6 2.505695 1 Li s 94 -2.214602 6 Li s - 98 -2.043166 6 Li s 102 -1.841290 6 Li s - 24 -1.712410 1 Li dxx 29 -1.707024 1 Li dzz - 27 -1.578723 1 Li dyy 112 1.497541 6 Li dxx + 10 2.634769 1 Li s 14 2.584157 1 Li s + 6 2.505686 1 Li s 94 -2.213122 6 Li s + 98 -2.041065 6 Li s 102 -1.837738 6 Li s + 24 -1.712462 1 Li dxx 29 -1.707089 1 Li dzz + 27 -1.578905 1 Li dyy 112 1.496525 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.038415D-01 + Vector 90 Occ=0.000000D+00 E= 4.038714D-01 MO Center= -3.9D-02, -1.1D+00, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.195504 2 H s 52 -4.194288 4 H s - 131 -2.903145 7 Li s 73 2.880668 5 Li s - 97 -2.174793 6 Li pz 95 2.130575 6 Li px - 9 -2.099557 1 Li pz 7 2.055775 1 Li px - 53 1.324456 4 H s 33 -1.288825 2 H s + 32 4.193221 2 H s 52 -4.192046 4 H s + 131 -2.907426 7 Li s 73 2.884931 5 Li s + 97 -2.174328 6 Li pz 95 2.130074 6 Li px + 9 -2.099293 1 Li pz 7 2.055500 1 Li px + 53 1.323489 4 H s 33 -1.287927 2 H s - Vector 91 Occ=0.000000D+00 E= 4.245692D-01 - MO Center= 6.2D-02, -9.4D-01, 5.7D-02, r^2= 9.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.245874D-01 + MO Center= 6.2D-02, -9.4D-01, 5.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.880941 6 Li s 73 -1.477873 5 Li s - 131 -1.471854 7 Li s 96 -1.169657 6 Li py - 14 1.114707 1 Li s 69 1.049544 5 Li s - 127 1.054389 7 Li s 8 -0.933219 1 Li py - 92 0.776289 6 Li py 4 0.701867 1 Li py + 102 1.887462 6 Li s 73 -1.482586 5 Li s + 131 -1.476522 7 Li s 96 -1.169659 6 Li py + 14 1.117412 1 Li s 69 1.051385 5 Li s + 127 1.056197 7 Li s 8 -0.931888 1 Li py + 92 0.776726 6 Li py 4 0.701868 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.307326D-01 + Vector 92 Occ=0.000000D+00 E= 4.307525D-01 MO Center= -2.1D-01, -4.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -2.082252 1 Li dxz 14 -2.042282 1 Li s - 8 1.935414 1 Li py 114 1.892850 6 Li dxz - 102 1.832205 6 Li s 7 -1.503055 1 Li px - 9 -1.476911 1 Li pz 95 -1.470640 6 Li px - 97 -1.439179 6 Li pz 96 -1.301784 6 Li py + 26 -2.082139 1 Li dxz 14 -2.044202 1 Li s + 8 1.935479 1 Li py 114 1.893341 6 Li dxz + 102 1.834250 6 Li s 7 -1.504000 1 Li px + 9 -1.477831 1 Li pz 95 -1.471392 6 Li px + 97 -1.439937 6 Li pz 96 -1.301358 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.405635D-01 + Vector 93 Occ=0.000000D+00 E= 4.406062D-01 MO Center= 7.2D-02, 5.6D-01, 6.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.688120 4 H s 32 2.627116 2 H s - 65 1.794865 5 Li s 123 1.798188 7 Li s - 86 -1.738361 5 Li dyy 144 -1.717331 7 Li dyy - 67 1.561368 5 Li py 125 1.535722 7 Li py - 88 -1.243104 5 Li dzz 141 -1.246870 7 Li dxx + 52 2.685953 4 H s 32 2.624966 2 H s + 65 1.795262 5 Li s 123 1.798576 7 Li s + 86 -1.738098 5 Li dyy 144 -1.717065 7 Li dyy + 67 1.560432 5 Li py 125 1.534787 7 Li py + 88 -1.243050 5 Li dzz 141 -1.246812 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.634174D-01 + Vector 94 Occ=0.000000D+00 E= 4.634180D-01 MO Center= -6.8D-02, -1.0D+00, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.986409 2 H s 53 4.753911 4 H s - 32 -3.535242 2 H s 52 -3.259429 4 H s - 127 -2.528589 7 Li s 69 -2.405185 5 Li s - 14 1.465989 1 Li s 98 -1.358077 6 Li s - 102 1.337589 6 Li s 31 1.318987 2 H s + 33 4.986025 2 H s 53 4.754949 4 H s + 32 -3.537248 2 H s 52 -3.262809 4 H s + 127 -2.527899 7 Li s 69 -2.405178 5 Li s + 14 1.466845 1 Li s 98 -1.358850 6 Li s + 102 1.340041 6 Li s 31 1.318931 2 H s - Vector 95 Occ=0.000000D+00 E= 4.665362D-01 + Vector 95 Occ=0.000000D+00 E= 4.665446D-01 MO Center= 3.6D-01, -1.1D+00, 2.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.920364 4 H s 53 2.894139 4 H s - 32 2.677497 2 H s 33 -2.492481 2 H s - 125 1.729893 7 Li py 67 -1.654792 5 Li py - 69 -1.513559 5 Li s 95 -1.452416 6 Li px - 144 -1.444509 7 Li dyy 97 1.430059 6 Li pz + 52 -2.920792 4 H s 53 2.892373 4 H s + 32 2.679435 2 H s 33 -2.493284 2 H s + 125 1.728438 7 Li py 67 -1.653984 5 Li py + 69 -1.512859 5 Li s 95 -1.452900 6 Li px + 144 -1.443757 7 Li dyy 97 1.430878 6 Li pz - Vector 96 Occ=0.000000D+00 E= 4.698139D-01 + Vector 96 Occ=0.000000D+00 E= 4.698047D-01 MO Center= -3.8D-01, -1.1D+00, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.206836 1 Li pz 7 2.159021 1 Li px - 97 1.458380 6 Li pz 95 -1.431751 6 Li px - 28 -1.338667 1 Li dyz 25 1.316892 1 Li dxy - 126 -1.297231 7 Li pz 66 1.284137 5 Li px - 145 1.064823 7 Li dyz 84 -1.059525 5 Li dxy + 9 -2.206134 1 Li pz 7 2.158315 1 Li px + 97 1.456427 6 Li pz 95 -1.429791 6 Li px + 28 -1.339126 1 Li dyz 25 1.317324 1 Li dxy + 126 -1.297858 7 Li pz 66 1.284683 5 Li px + 145 1.065117 7 Li dyz 84 -1.059725 5 Li dxy - Vector 97 Occ=0.000000D+00 E= 4.952713D-01 + Vector 97 Occ=0.000000D+00 E= 4.952977D-01 MO Center= 7.7D-02, 2.1D+00, 8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.105065 6 Li s 14 -4.592458 1 Li s - 42 -4.085325 3 H s 149 4.030784 8 H s - 43 3.688818 3 H s 150 -3.524734 8 H s - 41 1.162279 3 H s 148 -1.154359 8 H s - 103 -0.806524 6 Li px 105 -0.793714 6 Li pz + 102 5.114278 6 Li s 14 -4.600985 1 Li s + 42 -4.086637 3 H s 149 4.032173 8 H s + 43 3.690589 3 H s 150 -3.526466 8 H s + 41 1.162405 3 H s 148 -1.154538 8 H s + 103 -0.807994 6 Li px 105 -0.795160 6 Li pz - Vector 98 Occ=0.000000D+00 E= 5.237358D-01 + Vector 98 Occ=0.000000D+00 E= 5.237531D-01 MO Center= -2.8D-02, -2.3D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.974207 6 Li s 14 9.861163 1 Li s - 7 -3.613821 1 Li px 95 -3.628366 6 Li px - 9 -3.553441 1 Li pz 97 -3.560832 6 Li pz - 112 3.120335 6 Li dxx 24 -3.099127 1 Li dxx - 117 3.080962 6 Li dzz 29 -3.063873 1 Li dzz + 102 -9.975073 6 Li s 14 9.862895 1 Li s + 7 -3.614363 1 Li px 95 -3.628828 6 Li px + 9 -3.553966 1 Li pz 97 -3.561258 6 Li pz + 112 3.120343 6 Li dxx 24 -3.099236 1 Li dxx + 117 3.080958 6 Li dzz 29 -3.063973 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.490540D-01 + MO Center= -2.0D-02, 2.0D-01, -2.1D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.630251 5 Li s 131 -3.607609 7 Li s + 33 -1.999668 2 H s 53 1.982955 4 H s + 65 1.883526 5 Li s 123 -1.882657 7 Li s + 67 1.786518 5 Li py 125 -1.757702 7 Li py + 86 -1.535488 5 Li dyy 144 1.512232 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.477195D-01 + MO Center= 5.7D-04, -3.1D-01, 1.4D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.436389 6 Li s 6 3.375246 1 Li s + 33 1.871747 2 H s 53 1.858728 4 H s + 102 1.860894 6 Li s 112 -1.745565 6 Li dxx + 117 -1.747341 6 Li dzz 24 -1.699828 1 Li dxx + 29 -1.703188 1 Li dzz 14 1.673670 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.877162D-01 + MO Center= 2.2D-02, 8.4D-01, 2.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.046983 2 H s 52 -2.028729 4 H s + 123 -1.590283 7 Li s 65 1.577336 5 Li s + 73 0.916814 5 Li s 131 -0.919050 7 Li s + 88 -0.901377 5 Li dzz 141 0.899042 7 Li dxx + 146 0.842115 7 Li dzz 83 -0.831655 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.526763D-01 + MO Center= 2.0D-02, -2.2D-01, 1.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.405059 4 H s 32 2.390526 2 H s + 65 -1.695280 5 Li s 123 1.698819 7 Li s + 73 -1.115935 5 Li s 131 1.096369 7 Li s + 88 0.985081 5 Li dzz 141 -0.972924 7 Li dxx + 146 -0.956726 7 Li dzz 83 0.950116 5 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.704938D-01 + MO Center= 1.5D-03, -6.6D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.209385 6 Li s 14 -2.272477 1 Li s + 6 2.192154 1 Li s 97 1.477836 6 Li pz + 95 1.444431 6 Li px 10 -1.345763 1 Li s + 27 -1.126837 1 Li dyy 43 1.033306 3 H s + 98 1.023854 6 Li s 73 -0.970314 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.726891D-01 + MO Center= -8.4D-02, -1.0D+00, 2.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.958116 1 Li pz 29 -0.921226 1 Li dzz + 24 0.906931 1 Li dxx 7 0.877136 1 Li px + 95 -0.866539 6 Li px 112 0.870745 6 Li dxx + 117 -0.840084 6 Li dzz 97 0.799565 6 Li pz + 39 -0.663409 2 H pz 37 -0.651449 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.789470D-01 + MO Center= 5.3D-02, 6.1D-01, 4.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.177578 1 Li s 94 2.573489 6 Li s + 73 -2.079615 5 Li s 131 -2.067335 7 Li s + 8 -1.806757 1 Li py 126 -1.772563 7 Li pz + 66 -1.748887 5 Li px 68 1.681483 5 Li pz + 115 -1.682078 6 Li dyy 124 1.662820 7 Li px + + Vector 106 Occ=0.000000D+00 E= 8.005277D-01 + MO Center= 3.9D-02, 1.5D+00, 5.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.734656 1 Li s 65 -1.713076 5 Li s + 123 -1.717100 7 Li s 73 -1.707112 5 Li s + 131 -1.685509 7 Li s 42 -1.624967 3 H s + 149 -1.597141 8 H s 88 1.287843 5 Li dzz + 141 1.265465 7 Li dxx 68 1.235138 5 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.540152D-01 + MO Center= 7.2D-02, 2.0D+00, 8.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.853127 8 H pz 49 -0.840616 3 H pz + 154 -0.839545 8 H px 47 0.827037 3 H px + 97 0.465514 6 Li pz 95 -0.458693 6 Li px + 124 -0.414114 7 Li px 9 -0.408708 1 Li pz + 7 0.403740 1 Li px 68 0.404817 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.671059D-01 + MO Center= -4.7D-01, -4.8D-01, 5.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.627135 7 Li s 102 1.353380 6 Li s + 32 -1.200573 2 H s 125 -1.087183 7 Li py + 52 1.046273 4 H s 53 -0.851851 4 H s + 14 -0.845899 1 Li s 142 -0.836991 7 Li dxy + 146 -0.795737 7 Li dzz 141 -0.765288 7 Li dxx + + Vector 109 Occ=0.000000D+00 E= 8.678860D-01 + MO Center= 4.9D-01, -4.5D-01, -5.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.138521 5 Li s 52 -3.037338 4 H s + 32 3.005468 2 H s 123 -1.891875 7 Li s + 67 -1.404493 5 Li py 33 -1.093670 2 H s + 87 -1.047600 5 Li dyz 84 0.973579 5 Li dxy + 58 -0.940940 4 H py 125 0.914535 7 Li py + + Vector 110 Occ=0.000000D+00 E= 8.777534D-01 + MO Center= 4.3D-03, 1.3D+00, 3.9D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.366542 6 Li s 14 -3.918545 1 Li s + 7 1.494256 1 Li px 9 1.471946 1 Li pz + 95 1.463005 6 Li px 97 1.436351 6 Li pz + 6 1.218910 1 Li s 48 1.095341 3 H py + 42 -1.045434 3 H s 155 -0.971659 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.057170D-01 + MO Center= 2.3D-02, -1.3D-01, 4.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.170421 4 H s 32 3.149385 2 H s + 65 -1.509453 5 Li s 123 -1.469648 7 Li s + 14 -0.993056 1 Li s 69 0.884500 5 Li s + 127 0.886864 7 Li s 149 0.864455 8 H s + 42 0.768832 3 H s 53 -0.769831 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.103486D+00 + MO Center= -4.1D-02, 3.4D-01, -6.6D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.925385 5 Li dxy 139 -0.922008 7 Li dyz + 136 -0.879464 7 Li dxy 81 0.854260 5 Li dyz + 84 -0.641641 5 Li dxy 145 0.635972 7 Li dyz + 142 0.591387 7 Li dxy 87 -0.575897 5 Li dyz + 9 -0.398231 1 Li pz 7 0.390323 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.116227D+00 + MO Center= -2.6D-02, 4.0D-01, -3.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.214633 1 Li s 98 -1.207145 6 Li s + 78 0.937857 5 Li dxy 139 0.921259 7 Li dyz + 81 0.869010 5 Li dyz 136 0.869476 7 Li dxy + 41 -0.774608 3 H s 148 0.769618 8 H s + 150 0.624215 8 H s 84 -0.620162 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.119279D+00 + MO Center= 1.2D-01, 3.8D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.807484 5 Li s 123 0.796163 7 Li s + 33 0.791365 2 H s 53 -0.779142 4 H s + 135 -0.726039 7 Li dxx 82 0.718353 5 Li dzz + 142 -0.679717 7 Li dxy 87 0.675769 5 Li dyz + 97 -0.619868 6 Li pz 95 0.615913 6 Li px + + Vector 115 Occ=0.000000D+00 E= 1.120626D+00 + MO Center= -2.0D-01, 3.7D-01, -1.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.878256 5 Li s 123 -0.862736 7 Li s + 140 0.799539 7 Li dzz 77 -0.794967 5 Li dxx + 145 -0.642569 7 Li dyz 84 0.636366 5 Li dxy + 33 -0.616265 2 H s 9 0.601456 1 Li pz + 53 0.601601 4 H s 7 -0.587755 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.129405D+00 + MO Center= 2.3D-02, -2.2D-01, -2.2D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.303473 1 Li s 98 -2.243371 6 Li s + 6 1.418541 1 Li s 94 -1.391202 6 Li s + 14 0.931883 1 Li s 41 0.931242 3 H s + 148 -0.909475 8 H s 102 -0.671539 6 Li s + 107 -0.621608 6 Li dxy 110 -0.615592 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.145080D+00 + MO Center= -1.2D-01, 2.2D-01, -5.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.635091 5 Li s 102 1.633786 6 Li s + 14 1.575297 1 Li s 131 -1.483513 7 Li s + 33 1.409848 2 H s 53 1.330709 4 H s + 10 -1.304128 1 Li s 98 -0.924129 6 Li s + 137 -0.739157 7 Li dxz 6 -0.677067 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.147270D+00 + MO Center= 3.2D-02, -2.9D-01, -4.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.966656 5 Li s 123 -1.968573 7 Li s + 69 1.704517 5 Li s 127 -1.689617 7 Li s + 131 1.636427 7 Li s 73 -1.493821 5 Li s + 53 -1.004046 4 H s 79 0.996607 5 Li dxz + 137 -0.943571 7 Li dxz 33 0.885144 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.159659D+00 + MO Center= 6.1D-02, -4.1D-01, 4.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.385641 5 Li s 127 2.377310 7 Li s + 10 -2.148542 1 Li s 98 -2.037850 6 Li s + 6 -1.075307 1 Li s 73 -0.972121 5 Li s + 79 0.976313 5 Li dxz 102 0.971903 6 Li s + 137 0.973608 7 Li dxz 131 -0.965572 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.164452D+00 + MO Center= -6.1D-02, -9.7D-01, -7.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.396454 6 Li s 6 -3.050389 1 Li s + 98 1.459931 6 Li s 115 -1.453222 6 Li dyy + 27 1.401233 1 Li dyy 26 -1.118662 1 Li dxz + 114 1.019301 6 Li dxz 10 -0.953806 1 Li s + 20 0.897416 1 Li dxz 106 -0.822398 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.176176D+00 + MO Center= 5.2D-02, -1.2D+00, 4.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.898500 6 Li dyz 107 -0.887775 6 Li dxy + 22 -0.871500 1 Li dyz 19 0.851758 1 Li dxy + 28 0.824471 1 Li dyz 116 -0.819129 6 Li dyz + 25 -0.811356 1 Li dxy 113 0.808809 6 Li dxy + 7 -0.573529 1 Li px 9 0.574008 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.184906D+00 + MO Center= -1.6D-01, -8.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.573339 2 H s 53 1.521444 4 H s + 123 -1.510576 7 Li s 65 -1.484633 5 Li s + 69 -1.350401 5 Li s 127 -1.348923 7 Li s + 6 1.030932 1 Li s 94 0.950518 6 Li s + 21 -0.782795 1 Li dyy 102 0.747026 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.196351D+00 + MO Center= -4.1D-02, -8.1D-01, -8.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.933787 1 Li s 94 -1.706145 6 Li s + 10 0.995659 1 Li s 98 -0.988336 6 Li s + 14 -0.951377 1 Li s 102 0.949757 6 Li s + 108 0.913778 6 Li dxz 20 -0.856750 1 Li dxz + 114 -0.846903 6 Li dxz 26 0.816612 1 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.196370D+00 + MO Center= -9.0D-02, -5.8D-01, -8.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.438790 1 Li s 94 -1.334809 6 Li s + 53 -0.966989 4 H s 33 0.936781 2 H s + 98 -0.759495 6 Li s 10 0.747855 1 Li s + 14 -0.740477 1 Li s 95 0.716503 6 Li px + 79 -0.711635 5 Li dxz 102 0.704473 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.225412D+00 + MO Center= 2.4D-01, -6.0D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.944681 1 Li s 102 -2.565404 6 Li s + 94 1.920232 6 Li s 6 -0.991603 1 Li s + 107 0.885431 6 Li dxy 110 0.861898 6 Li dyz + 113 -0.819733 6 Li dxy 7 -0.815287 1 Li px + 9 -0.802122 1 Li pz 116 -0.801785 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.231976D+00 + MO Center= -1.7D-01, -3.8D-01, -1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.800034 7 Li s 65 1.770539 5 Li s + 6 1.706328 1 Li s 94 1.222491 6 Li s + 102 1.068392 6 Li s 32 0.975438 2 H s + 52 0.964195 4 H s 27 -0.907692 1 Li dyy + 115 -0.879518 6 Li dyy 24 -0.758784 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.255504D+00 + MO Center= 5.8D-02, -8.9D-01, 5.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.607259 6 Li dyz 107 -0.590036 6 Li dxy + 65 0.550478 5 Li s 123 -0.499612 7 Li s + 23 -0.490099 1 Li dzz 18 0.479221 1 Li dxx + 106 0.475065 6 Li dxx 111 -0.474092 6 Li dzz + 19 0.440964 1 Li dxy 22 -0.441026 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.273592D+00 + MO Center= -3.3D-02, -7.2D-01, -4.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.155599 7 Li s 65 3.125892 5 Li s + 94 2.019828 6 Li s 6 1.830672 1 Li s + 20 1.011137 1 Li dxz 10 -0.988652 1 Li s + 69 0.953997 5 Li s 127 0.956661 7 Li s + 108 0.931292 6 Li dxz 98 -0.918710 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.288508D+00 + MO Center= -1.4D-01, -4.6D-01, -1.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.847418 5 Li s 123 -3.827784 7 Li s + 88 -1.554012 5 Li dzz 141 1.554202 7 Li dxx + 83 -1.522526 5 Li dxx 146 1.524061 7 Li dzz + 86 -1.436105 5 Li dyy 144 1.430438 7 Li dyy + 80 -1.013785 5 Li dyy 138 1.006169 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.311680D+00 + MO Center= 3.8D-02, -6.7D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.846413 5 Li s 65 0.834315 5 Li s + 131 0.819954 7 Li s 123 -0.789017 7 Li s + 111 -0.547597 6 Li dzz 106 0.544277 6 Li dxx + 18 -0.487249 1 Li dxx 23 0.486281 1 Li dzz + 53 -0.397265 4 H s 33 0.395183 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.319235D+00 + MO Center= 1.1D-01, 1.9D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.290588 3 H s 148 -5.285208 8 H s + 154 2.589730 8 H px 47 2.564369 3 H px + 156 2.552208 8 H pz 49 2.525347 3 H pz + 102 -2.400881 6 Li s 42 1.733253 3 H s + 14 1.716115 1 Li s 149 -1.547508 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.339100D+00 + MO Center= -5.3D-02, -2.5D-01, -5.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.091985 1 Li s 73 -1.589562 5 Li s + 131 -1.584028 7 Li s 6 -1.256705 1 Li s + 8 -1.247061 1 Li py 41 1.213485 3 H s + 148 -1.205627 8 H s 68 1.159114 5 Li pz + 126 -1.159594 7 Li pz 66 -1.146940 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.467703D+00 + MO Center= -7.6D-02, -7.6D-02, -5.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.071668 7 Li s 65 12.969002 5 Li s + 6 10.166720 1 Li s 94 9.120338 6 Li s + 141 -4.387224 7 Li dxx 144 -4.393042 7 Li dyy + 146 -4.389432 7 Li dzz 83 -4.349096 5 Li dxx + 86 -4.362207 5 Li dyy 88 -4.358704 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.487019D+00 + MO Center= -1.7D-02, 7.5D-01, -2.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.647978 5 Li s 123 -16.603442 7 Li s + 86 -5.676266 5 Li dyy 144 5.653824 7 Li dyy + 83 -5.557286 5 Li dxx 88 -5.558420 5 Li dzz + 141 5.538971 7 Li dxx 146 5.553031 7 Li dzz + 61 -2.852775 5 Li s 119 2.845080 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.553735D+00 + MO Center= 3.2D-01, -7.9D-01, 3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.219145 6 Li s 6 11.367714 1 Li s + 65 -9.970535 5 Li s 123 -9.905883 7 Li s + 115 -6.132819 6 Li dyy 112 -6.068310 6 Li dxx + 117 -6.062291 6 Li dzz 27 -4.162095 1 Li dyy + 24 -3.951421 1 Li dxx 29 -3.958004 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.564868D+00 + MO Center= -3.3D-01, -1.4D+00, -3.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.673398 1 Li s 94 -14.214333 6 Li s + 24 -6.945423 1 Li dxx 29 -6.927918 1 Li dzz + 27 -6.432525 1 Li dyy 112 5.313218 6 Li dxx + 117 5.293987 6 Li dzz 115 4.784281 6 Li dyy + 14 3.630623 1 Li s 2 -3.341838 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.297087D+00 + MO Center= 6.2D-02, 1.8D+00, 7.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.701141 1 Li s 73 -1.614774 5 Li s + 131 -1.609039 7 Li s 148 1.534536 8 H s + 41 1.514333 3 H s 69 -1.482309 5 Li s + 127 -1.481063 7 Li s 102 1.425246 6 Li s + 42 -1.328659 3 H s 149 -1.262222 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.319765D+00 + MO Center= 8.2D-02, 2.2D+00, 9.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.540344 8 H s 41 3.514947 3 H s + 102 2.275085 6 Li s 42 -2.117380 3 H s + 149 2.102234 8 H s 14 -2.008471 1 Li s + 43 1.739881 3 H s 150 -1.692327 8 H s + 147 1.129203 8 H s 40 -1.109398 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.363085D+00 + MO Center= 8.8D-02, -1.1D+00, -1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.895153 4 H s 32 2.676648 2 H s + 51 2.046863 4 H s 31 -1.872736 2 H s + 53 1.598412 4 H s 33 -1.411395 2 H s + 50 -1.212809 4 H s 30 1.109647 2 H s + 131 -0.905507 7 Li s 73 0.870986 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.364395D+00 + MO Center= -1.1D-01, -7.1D-01, 8.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.541462 2 H s 52 2.274683 4 H s + 33 -2.027577 2 H s 31 -1.957035 2 H s + 53 -1.886669 4 H s 51 -1.772640 4 H s + 30 1.156739 2 H s 50 1.047870 4 H s + 98 0.726146 6 Li s 94 0.675892 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.152955D+00 + MO Center= 7.5D-02, 2.2D+00, 8.7D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.705358 5 Li s 123 0.706350 7 Li s + 148 0.692305 8 H s 41 0.684761 3 H s + 44 0.531040 3 H px 151 -0.528377 8 H px + 46 0.523252 3 H pz 153 -0.520272 8 H pz + 42 -0.486470 3 H s 149 -0.485236 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.698859D+00 + MO Center= 6.5D-02, 1.9D+00, 7.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.600508 3 H pz 153 0.598295 8 H pz + 44 -0.591681 3 H px 151 -0.590014 8 H px + 32 0.553583 2 H s 52 -0.546332 4 H s + 49 -0.375027 3 H pz 47 0.369183 3 H px + 156 -0.370489 8 H pz 154 0.365493 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.729105D+00 + MO Center= 8.7D-02, 1.5D+00, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.151780 5 Li s 123 1.152440 7 Li s + 152 0.846959 8 H py 14 -0.826828 1 Li s + 73 0.763082 5 Li s 131 0.751862 7 Li s + 45 0.742818 3 H py 102 -0.675117 6 Li s + 88 -0.670873 5 Li dzz 146 -0.664861 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.776634D+00 + MO Center= -1.0D-02, 2.2D-01, -1.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.168095 6 Li s 6 1.136686 1 Li s + 14 -0.943629 1 Li s 102 0.722305 6 Li s + 98 0.672526 6 Li s 45 0.657382 3 H py + 10 -0.572388 1 Li s 48 -0.500330 3 H py + 54 -0.493932 4 H px 34 -0.483649 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.780607D+00 + MO Center= -6.1D-02, 1.1D-02, -6.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.150402 4 H s 32 1.144232 2 H s + 65 0.519676 5 Li s 123 -0.502564 7 Li s + 46 -0.491661 3 H pz 44 0.484268 3 H px + 35 -0.470956 2 H py 55 0.470205 4 H py + 36 0.445503 2 H pz 54 -0.438858 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.784097D+00 + MO Center= 1.3D-01, 1.2D+00, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.705902 4 H s 32 0.700428 2 H s + 153 -0.630844 8 H pz 151 0.621698 8 H px + 156 0.482648 8 H pz 154 -0.475519 8 H px + 46 0.442150 3 H pz 44 -0.435272 3 H px + 56 0.372139 4 H pz 34 -0.369191 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.829758D+00 + MO Center= 4.4D-02, 8.2D-01, -5.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.199571 6 Li s 14 2.178423 1 Li s + 7 -0.789540 1 Li px 9 -0.762028 1 Li pz + 45 0.731024 3 H py 95 -0.731321 6 Li px + 97 -0.731077 6 Li pz 152 -0.674694 8 H py + 112 0.649304 6 Li dxx 117 0.650113 6 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.840558D+00 + MO Center= -3.6D-02, -9.8D-01, 1.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.685719 2 H pz 54 -0.675307 4 H px + 34 0.591732 2 H px 56 -0.566372 4 H pz + 39 -0.530509 2 H pz 57 0.522396 4 H px + 37 -0.457087 2 H px 59 0.437519 4 H pz + 9 -0.400218 1 Li pz 7 0.363079 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.856427D+00 + MO Center= 2.2D-02, -5.3D-01, 2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.388205 2 H s 52 1.386401 4 H s + 65 -1.025245 5 Li s 123 -1.026790 7 Li s + 6 -0.838157 1 Li s 35 -0.748919 2 H py + 55 -0.746023 4 H py 38 0.618622 2 H py + 58 0.616776 4 H py 94 -0.585595 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.884528D+00 + MO Center= -4.1D-03, -1.1D+00, -3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.734285 4 H py 35 0.726316 2 H py + 58 0.639498 4 H py 38 -0.632140 2 H py + 67 0.508553 5 Li py 125 -0.499858 7 Li py + 56 0.457291 4 H pz 73 0.450573 5 Li s + 131 -0.449130 7 Li s 34 -0.446531 2 H px + + Vector 151 Occ=0.000000D+00 E= 3.924708D+00 + MO Center= -2.3D-02, -1.1D+00, -6.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.585652 2 H px 56 0.588312 4 H pz + 36 -0.576846 2 H pz 54 -0.557935 4 H px + 94 0.544498 6 Li s 6 0.534883 1 Li s + 37 -0.509314 2 H px 59 -0.511607 4 H pz + 39 0.502159 2 H pz 57 0.485795 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.312612D+00 + MO Center= -6.4D-02, 6.7D-01, 2.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.161555 7 Li s 65 3.088029 5 Li s + 118 1.172047 7 Li s 60 -1.144779 5 Li s + 119 -0.948569 7 Li s 61 0.926486 5 Li s + 144 0.800515 7 Li dyy 141 0.789955 7 Li dxx + 146 0.793116 7 Li dzz 86 -0.781842 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.323609D+00 + MO Center= 7.8D-02, -9.9D-02, 3.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.443119 5 Li s 123 2.388882 7 Li s + 94 2.015029 6 Li s 6 -1.933780 1 Li s + 60 -0.928281 5 Li s 118 -0.907600 7 Li s + 61 0.765018 5 Li s 89 -0.761151 6 Li s + 119 0.747961 7 Li s 1 0.628807 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.326395D+00 + MO Center= -9.2D-02, -6.2D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.620428 1 Li s 94 -2.553603 6 Li s + 65 1.869206 5 Li s 123 1.820233 7 Li s + 1 -0.960859 1 Li s 89 0.852209 6 Li s + 2 0.770823 1 Li s 27 -0.721557 1 Li dyy + 60 -0.712563 5 Li s 118 -0.693761 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.381831D+00 + MO Center= -2.1D-02, -1.4D+00, -2.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.001618 6 Li s 6 2.981931 1 Li s + 1 -1.130126 1 Li s 89 -1.133251 6 Li s + 2 0.929481 1 Li s 90 0.928187 6 Li s + 112 -0.769613 6 Li dxx 117 -0.769801 6 Li dzz + 24 -0.751082 1 Li dxx 29 -0.750992 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.942007D+00 + MO Center= 7.5D-02, 2.2D+00, 8.7D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.437352 3 H s 148 -1.444401 8 H s + 47 0.936554 3 H px 154 0.938821 8 H px + 49 0.922379 3 H pz 156 0.924932 8 H pz + 102 -0.894043 6 Li s 42 0.885522 3 H s + 149 -0.885076 8 H s 14 0.869912 1 Li s alpha - beta orbital overlaps @@ -50600,72 +79307,72 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 16 15 19 17 18 20 - overlap 0.743 0.969 0.714 0.874 0.972 0.951 0.724 0.771 0.887 0.853 + overlap 0.744 0.969 0.715 0.874 0.972 0.951 0.718 0.771 0.888 0.854 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 23 27 24 26 21 25 28 29 30 - overlap 0.768 0.857 0.955 0.748 0.596 0.928 0.769 0.794 0.820 0.646 + overlap 0.776 0.859 0.952 0.749 0.592 0.930 0.779 0.768 0.816 0.748 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 33 35 37 36 36 38 39 41 - overlap 0.698 0.968 0.911 0.867 0.773 0.591 0.770 0.851 0.798 0.651 + beta 32 31 33 35 36 37 34 38 39 41 + overlap 0.811 0.970 0.920 0.873 0.900 0.877 0.858 0.877 0.784 0.644 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 47 48 46 49 50 - overlap 0.659 0.891 0.810 0.800 0.931 0.923 0.907 0.941 0.942 0.968 + beta 40 42 43 44 45 47 48 46 49 50 + overlap 0.662 0.891 0.822 0.812 0.934 0.926 0.908 0.944 0.941 0.967 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 55 54 56 51 52 57 58 60 59 - overlap 0.705 0.746 0.980 0.953 0.598 0.919 0.937 0.947 0.730 0.704 + overlap 0.700 0.747 0.980 0.953 0.594 0.920 0.938 0.947 0.728 0.703 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.973 0.843 0.947 0.936 0.864 0.944 0.928 0.911 0.885 0.972 + overlap 0.973 0.843 0.947 0.937 0.863 0.944 0.928 0.911 0.885 0.972 alpha 71 72 73 74 75 76 77 78 79 80 beta 73 72 71 74 75 76 78 77 79 80 - overlap 0.766 0.846 0.771 0.959 0.958 0.973 0.949 0.942 0.963 0.989 + overlap 0.766 0.845 0.772 0.959 0.958 0.973 0.945 0.938 0.963 0.989 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 88 85 87 89 90 - overlap 0.945 0.945 0.994 0.879 0.991 0.772 0.746 0.990 0.857 0.990 + overlap 0.945 0.945 0.994 0.879 0.991 0.771 0.745 0.990 0.857 0.990 alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 93 92 94 95 96 98 99 100 - overlap 0.748 0.933 0.822 0.691 0.984 0.969 0.968 0.990 0.997 0.994 + overlap 0.749 0.933 0.822 0.690 0.984 0.968 0.968 0.990 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 109 110 - overlap 0.968 0.968 0.772 0.751 0.998 0.951 0.999 0.966 0.975 0.988 + overlap 0.968 0.968 0.772 0.751 0.998 0.951 0.999 0.961 0.970 0.988 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 115 114 116 119 118 117 120 - overlap 0.991 0.822 0.780 0.621 0.616 0.675 0.607 0.869 0.688 0.850 + overlap 0.991 0.822 0.780 0.617 0.612 0.676 0.608 0.870 0.688 0.850 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 124 123 125 126 127 128 129 131 - overlap 0.989 0.951 0.887 0.786 0.943 0.947 0.979 0.984 0.963 0.987 + overlap 0.989 0.951 0.775 0.686 0.943 0.947 0.979 0.984 0.963 0.987 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 136 135 138 137 140 139 - overlap 0.973 0.985 0.991 0.998 0.993 0.992 0.983 0.999 0.834 0.834 + overlap 0.973 0.985 0.991 0.998 0.993 0.992 0.983 0.999 0.814 0.814 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 145 144 146 149 148 147 150 - overlap 0.992 0.973 0.944 0.840 0.963 0.834 0.933 0.968 0.947 0.998 + overlap 0.992 0.973 0.944 0.840 0.963 0.835 0.933 0.968 0.947 0.998 alpha 151 152 153 154 155 156 @@ -50680,13 +79387,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.03329621 y = -0.46826551 z = -0.03439422 + x = -0.03326154 y = -0.46813121 z = -0.03436077 moments of inertia (a.u.) ------------------ - 376.081726280996 -0.380141103858 89.910552931585 - -0.380141103858 440.162969772448 0.143051590584 - 89.910552931585 0.143051590584 373.076015579674 + 376.090736979283 -0.381268724789 89.899096884009 + -0.381268724789 440.145564421090 0.142207503839 + 89.899096884009 0.142207503839 373.084519920630 Multipole analysis of the density --------------------------------- @@ -50695,18 +79402,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.044892 0.273567 0.095982 -0.324657 - 1 0 1 0 0.171772 1.728521 2.554317 -4.111066 - 1 0 0 1 0.052609 0.276487 0.107220 -0.331098 + 1 1 0 0 0.044836 0.273222 0.095901 -0.324287 + 1 0 1 0 0.171717 1.727671 2.553677 -4.109631 + 1 0 0 1 0.052542 0.276148 0.107135 -0.330740 - 2 2 0 0 -4.356152 -59.180390 -44.152182 98.976420 - 2 1 1 0 0.307685 -0.151921 -0.629593 1.089199 - 2 1 0 1 -9.392350 13.851481 19.932988 -43.176819 - 2 0 2 0 -6.892550 -53.513420 -46.552566 93.173436 - 2 0 1 1 0.246838 -0.120743 -0.600762 0.968343 - 2 0 0 2 -4.064571 -59.677862 -44.802067 100.415357 + 2 2 0 0 -4.356113 -59.177681 -44.149902 98.971470 + 2 1 1 0 0.307638 -0.151893 -0.629385 1.088916 + 2 1 0 1 -9.391619 13.848956 19.930406 -43.170981 + 2 0 2 0 -6.887808 -53.509249 -46.547659 93.169101 + 2 0 1 1 0.246846 -0.120567 -0.600416 0.967828 + 2 0 0 2 -4.064568 -59.675332 -44.799797 100.410561 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -50722,29 +79489,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.205187 -2.557313 -2.184049 -0.001002 -0.000165 -0.000972 - 2 h -2.139056 -2.082115 2.105411 -0.001592 0.000479 0.001252 - 3 h -0.444491 4.155816 -0.413717 0.000055 -0.000244 0.000065 - 4 h 2.087685 -2.065065 -2.185551 0.001270 0.000516 -0.001661 - 5 li 3.151638 1.274667 -3.286601 -0.000345 -0.000165 0.000863 - 6 li 2.111128 -2.688264 2.063286 0.001056 0.000049 0.001046 - 7 li -3.243290 1.244343 3.214452 0.000816 -0.000099 -0.000331 - 8 h 0.728337 4.059999 0.741494 -0.000258 -0.000372 -0.000261 + 1 li -2.205212 -2.557474 -2.184081 -0.001003 -0.000169 -0.000974 + 2 h -2.138857 -2.081642 2.105191 -0.001588 0.000479 0.001249 + 3 h -0.444537 4.154970 -0.413773 0.000072 -0.000245 0.000080 + 4 h 2.087462 -2.064583 -2.185331 0.001266 0.000518 -0.001656 + 5 li 3.151639 1.275198 -3.286419 -0.000343 -0.000160 0.000861 + 6 li 2.111149 -2.688444 2.063310 0.001057 0.000044 0.001047 + 7 li -3.243102 1.244870 3.214457 0.000813 -0.000095 -0.000329 + 8 h 0.728222 4.059173 0.741371 -0.000275 -0.000372 -0.000277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.67 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.79 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -29.69028470 -2.6D-04 0.00166 0.00080 0.03189 0.07516 820.5 +@ 11 -29.69028458 -2.6D-04 0.00166 0.00079 0.03167 0.07453 56.3 - Restricting large step in mode 1 eval= 1.9D-03 step= 3.1D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 2.0D-03 step= 3.1D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -50777,9 +79544,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -50803,7 +79570,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -50815,1971 +79582,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 793.4 - Time prior to 1st pass: 793.4 + Time after variat. SCF: 56.4 + Time prior to 1st pass: 56.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6904811610 -4.77D+01 1.05D-03 7.71D-05 797.2 + d= 0,ls=0.0,diis 1 -29.6904812192 -4.77D+01 1.05D-03 7.73D-05 56.7 1.96D-04 5.08D-05 - d= 0,ls=0.0,diis 2 -29.6905426364 -6.15D-05 8.61D-04 5.46D-05 801.2 - 5.88D-05 2.21D-05 - d= 0,ls=0.0,diis 3 -29.6905243336 1.83D-05 6.73D-04 4.35D-05 805.5 - 3.66D-05 2.37D-05 - d= 0,ls=0.0,diis 4 -29.6906042137 -7.99D-05 2.17D-04 1.06D-05 809.7 + d= 0,ls=0.0,diis 2 -29.6905428707 -6.17D-05 8.62D-04 5.47D-05 56.9 + 5.90D-05 2.21D-05 + d= 0,ls=0.0,diis 3 -29.6905242849 1.86D-05 6.74D-04 4.36D-05 57.2 + 3.66D-05 2.38D-05 + d= 0,ls=0.0,diis 4 -29.6906045477 -8.03D-05 2.17D-04 1.07D-05 57.4 1.50D-05 5.95D-06 - d= 0,ls=0.0,diis 5 -29.6906257395 -2.15D-05 3.51D-05 2.79D-07 814.1 - 5.41D-06 1.95D-07 - d= 0,ls=0.0,diis 6 -29.6906259918 -2.52D-07 2.31D-05 8.43D-08 818.5 - 2.97D-06 5.70D-08 - d= 0,ls=0.0,diis 7 -29.6906261378 -1.46D-07 9.63D-06 9.51D-09 822.9 - 1.40D-06 6.01D-09 + d= 0,ls=0.0,diis 5 -29.6906260783 -2.15D-05 3.53D-05 2.79D-07 57.6 + 5.41D-06 1.96D-07 + d= 0,ls=0.0,diis 6 -29.6906263310 -2.53D-07 2.32D-05 8.45D-08 57.9 + 2.96D-06 5.71D-08 + d= 0,ls=0.0,diis 7 -29.6906264776 -1.47D-07 9.90D-06 9.54D-09 58.1 + 1.39D-06 6.03D-09 - Total DFT energy = -29.690626137765 - One electron energy = -74.663604490122 - Coulomb energy = 32.777452606987 - Exchange-Corr. energy = -5.820540240806 - Nuclear repulsion energy = 18.016065986175 + Total DFT energy = -29.690626477620 + One electron energy = -74.664651139104 + Coulomb energy = 32.778020131238 + Exchange-Corr. energy = -5.820558424442 + Nuclear repulsion energy = 18.016562954688 - Numeric. integr. density = 14.999990702087 + Numeric. integr. density = 14.999990518496 - Total iterative time = 29.5s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.789899D+00 + Vector 1 Occ=1.000000D+00 E=-1.789897D+00 MO Center= -1.8D+00, 6.1D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587318 7 Li s 119 0.435363 7 Li s + 118 0.587319 7 Li s 119 0.435363 7 Li s + 123 0.094053 7 Li s 144 -0.039014 7 Li dyy + 141 -0.038251 7 Li dxx 146 -0.037968 7 Li dzz + 73 0.032745 5 Li s 131 -0.025752 7 Li s + 127 0.025547 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789743D+00 + Vector 2 Occ=1.000000D+00 E=-1.789742D+00 MO Center= 1.7D+00, 6.2D-01, -1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587318 5 Li s 61 0.435348 5 Li s + 65 0.094089 5 Li s 86 -0.039083 5 Li dyy + 88 -0.038349 5 Li dzz 83 -0.037920 5 Li dxx + 131 0.032688 7 Li s 69 0.025595 5 Li s + 73 -0.025697 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.762977D+00 + Vector 3 Occ=1.000000D+00 E=-1.762964D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587503 6 Li s 90 0.430890 6 Li s + 89 0.587499 6 Li s 90 0.430889 6 Li s + 94 0.119473 6 Li s 112 -0.047611 6 Li dxx + 117 -0.047550 6 Li dzz 115 -0.046718 6 Li dyy + 98 0.026844 6 Li s 102 -0.026777 6 Li s + 1 0.025219 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.761980D+00 + Vector 4 Occ=1.000000D+00 E=-1.761970D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587573 1 Li s 2 0.430799 1 Li s + 1 0.587570 1 Li s 2 0.430798 1 Li s + 6 0.117917 1 Li s 24 -0.047734 1 Li dxx + 29 -0.047686 1 Li dzz 27 -0.046731 1 Li dyy + 10 0.028332 1 Li s 14 -0.025453 1 Li s + 89 -0.025357 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.099071D-01 + Vector 5 Occ=1.000000D+00 E=-4.099317D-01 MO Center= 8.3D-02, 2.2D+00, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237352 3 H s 148 0.236585 8 H s - 149 0.190090 8 H s 42 0.186906 3 H s - 40 0.174842 3 H s 147 0.174739 8 H s + 41 0.237346 3 H s 148 0.236578 8 H s + 149 0.190071 8 H s 42 0.186888 3 H s + 40 0.174850 3 H s 147 0.174747 8 H s + 14 -0.068837 1 Li s 73 0.062490 5 Li s + 131 0.062220 7 Li s 102 -0.054416 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.901951D-01 + Vector 6 Occ=1.000000D+00 E=-2.901888D-01 MO Center= -1.5D-02, -9.5D-01, -1.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.225798 1 Li s 32 0.219578 2 H s - 52 0.218990 4 H s 94 0.214027 6 Li s - 31 0.167480 2 H s 51 0.167107 4 H s + 6 0.225770 1 Li s 32 0.219579 2 H s + 52 0.218992 4 H s 94 0.214002 6 Li s + 31 0.167488 2 H s 51 0.167116 4 H s + 65 0.134952 5 Li s 123 0.134746 7 Li s + 30 0.111067 2 H s 50 0.110865 4 H s - Vector 7 Occ=1.000000D+00 E=-2.575921D-01 - MO Center= -1.1D-02, -1.0D+00, -2.1D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.575725D-01 + MO Center= -1.1D-02, -9.9D-01, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.253853 2 H s 52 -0.254042 4 H s - 31 0.189592 2 H s 51 -0.189867 4 H s - 65 -0.166558 5 Li s 123 0.166062 7 Li s + 32 0.253882 2 H s 52 -0.254071 4 H s + 31 0.189594 2 H s 51 -0.189869 4 H s + 65 -0.166560 5 Li s 123 0.166063 7 Li s + 30 0.122853 2 H s 50 -0.123067 4 H s + 97 0.069649 6 Li pz 9 0.068256 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.654489D-01 + Vector 8 Occ=1.000000D+00 E=-1.654425D-01 MO Center= -1.4D-01, 2.4D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.560093 1 Li s 102 -0.548877 6 Li s - 98 -0.522163 6 Li s 10 0.513883 1 Li s - 150 -0.297160 8 H s 43 0.274224 3 H s - 6 0.218854 1 Li s 94 -0.204356 6 Li s - 149 -0.189866 8 H s 42 0.179695 3 H s + 14 0.560261 1 Li s 102 -0.549222 6 Li s + 98 -0.522032 6 Li s 10 0.513764 1 Li s + 150 -0.297333 8 H s 43 0.274397 3 H s + 6 0.218819 1 Li s 94 -0.204328 6 Li s + 149 -0.189875 8 H s 42 0.179713 3 H s - Vector 9 Occ=0.000000D+00 E=-1.489771D-01 + Vector 9 Occ=0.000000D+00 E=-1.489714D-01 MO Center= 1.2D-01, 8.8D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.398700 1 Li s 98 0.287324 6 Li s - 127 0.227133 7 Li s 69 0.218999 5 Li s - 123 0.198519 7 Li s 65 0.193204 5 Li s - 14 0.170889 1 Li s 33 -0.155038 2 H s - 53 -0.155469 4 H s + 10 0.398844 1 Li s 98 0.287402 6 Li s + 127 0.226770 7 Li s 69 0.218624 5 Li s + 123 0.198582 7 Li s 65 0.193255 5 Li s + 14 0.169048 1 Li s 33 -0.154922 2 H s + 53 -0.155359 4 H s 12 0.148206 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.454208D-01 - MO Center= -7.2D-03, 1.5D+00, -7.2D-02, r^2= 1.6D+01 + Vector 10 Occ=0.000000D+00 E=-1.454186D-01 + MO Center= -7.1D-03, 1.5D+00, -7.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.366249 5 Li s 127 -0.359700 7 Li s - 131 -0.280541 7 Li s 73 0.278821 5 Li s - 65 0.220447 5 Li s 123 -0.217481 7 Li s - 71 0.171946 5 Li py 129 -0.168862 7 Li py + 69 0.366044 5 Li s 127 -0.359489 7 Li s + 131 -0.283509 7 Li s 73 0.281854 5 Li s + 65 0.220506 5 Li s 123 -0.217529 7 Li s + 71 0.172002 5 Li py 129 -0.168910 7 Li py + 52 -0.125665 4 H s 32 0.124047 2 H s - Vector 11 Occ=0.000000D+00 E=-1.247102D-01 - MO Center= 5.0D-03, -1.9D-01, -7.1D-03, r^2= 1.8D+01 + Vector 11 Occ=0.000000D+00 E=-1.247032D-01 + MO Center= 4.8D-03, -1.9D-01, -7.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.913616 6 Li s 73 -0.754955 5 Li s - 131 -0.750881 7 Li s 14 0.660529 1 Li s - 98 0.581654 6 Li s 33 -0.457417 2 H s - 53 -0.455477 4 H s 10 0.284506 1 Li s - 130 -0.236883 7 Li pz 70 -0.235618 5 Li px + 102 0.915369 6 Li s 73 -0.756752 5 Li s + 131 -0.752591 7 Li s 14 0.662784 1 Li s + 98 0.581591 6 Li s 33 -0.457577 2 H s + 53 -0.455636 4 H s 10 0.284743 1 Li s + 130 -0.236877 7 Li pz 70 -0.235620 5 Li px - Vector 12 Occ=0.000000D+00 E=-1.181593D-01 + Vector 12 Occ=0.000000D+00 E=-1.181505D-01 MO Center= -4.1D-02, 3.8D-02, -4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.240378 5 Li px 130 -0.234629 7 Li pz - 66 0.198135 5 Li px 126 -0.193634 7 Li pz - 128 -0.183457 7 Li px 124 -0.181001 7 Li px - 72 0.177485 5 Li pz 68 0.175815 5 Li pz + 70 0.240502 5 Li px 130 -0.234727 7 Li pz + 66 0.198114 5 Li px 126 -0.193597 7 Li pz + 128 -0.183562 7 Li px 124 -0.181005 7 Li px + 72 0.177571 5 Li pz 68 0.175806 5 Li pz + 95 0.141255 6 Li px 97 -0.141797 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.171180D-01 + Vector 13 Occ=0.000000D+00 E=-1.171088D-01 MO Center= -1.9D-01, -2.3D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.780913 1 Li s 73 -0.418724 5 Li s - 102 0.419412 6 Li s 131 -0.418689 7 Li s - 10 0.302194 1 Li s 127 -0.254304 7 Li s - 69 -0.252488 5 Li s 100 -0.248722 6 Li py - 12 -0.233359 1 Li py 150 0.203248 8 H s + 14 0.782506 1 Li s 73 -0.420431 5 Li s + 102 0.421086 6 Li s 131 -0.420395 7 Li s + 10 0.301766 1 Li s 127 -0.254410 7 Li s + 69 -0.252586 5 Li s 100 -0.248956 6 Li py + 12 -0.233526 1 Li py 150 0.203412 8 H s - Vector 14 Occ=0.000000D+00 E=-1.091305D-01 + Vector 14 Occ=0.000000D+00 E=-1.091266D-01 MO Center= 1.4D-01, -5.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.974410 8 H s 43 0.964081 3 H s - 102 0.764184 6 Li s 14 -0.576201 1 Li s - 149 -0.344127 8 H s 42 0.338463 3 H s - 6 -0.277702 1 Li s 94 0.267263 6 Li s - 100 -0.258975 6 Li py 11 0.216259 1 Li px + 150 -0.974496 8 H s 43 0.964155 3 H s + 102 0.766372 6 Li s 14 -0.577223 1 Li s + 149 -0.344042 8 H s 42 0.338393 3 H s + 6 -0.277650 1 Li s 94 0.267213 6 Li s + 100 -0.258996 6 Li py 11 0.216255 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.166257D-02 + Vector 15 Occ=0.000000D+00 E=-9.165110D-02 MO Center= -1.1D-01, -6.4D-01, -3.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.270076 5 Li s 131 -1.224710 7 Li s - 69 -0.637828 5 Li s 127 0.629992 7 Li s - 72 -0.439685 5 Li pz 128 0.436126 7 Li px - 130 -0.413982 7 Li pz 70 0.406293 5 Li px - 129 0.391679 7 Li py 71 -0.373453 5 Li py + 73 1.289510 5 Li s 131 -1.244348 7 Li s + 69 -0.638774 5 Li s 127 0.631008 7 Li s + 72 -0.439944 5 Li pz 128 0.436388 7 Li px + 130 -0.414266 7 Li pz 70 0.406578 5 Li px + 129 0.392503 7 Li py 71 -0.374293 5 Li py - Vector 16 Occ=0.000000D+00 E=-8.999912D-02 + Vector 16 Occ=0.000000D+00 E=-8.997271D-02 MO Center= 1.2D-01, 2.7D+00, 6.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.331925 1 Li s 131 -2.220653 7 Li s - 73 -2.191601 5 Li s 102 1.609977 6 Li s - 33 -0.774400 2 H s 53 -0.777040 4 H s - 71 -0.564432 5 Li py 129 -0.559659 7 Li py - 16 0.469627 1 Li py 98 0.466960 6 Li s + 14 2.325910 1 Li s 131 -2.217243 7 Li s + 73 -2.187886 5 Li s 102 1.608707 6 Li s + 33 -0.777507 2 H s 53 -0.780123 4 H s + 71 -0.566923 5 Li py 129 -0.562179 7 Li py + 16 0.467118 1 Li py 98 0.469346 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.825619D-02 - MO Center= 1.0D+00, 7.6D-01, 1.0D+00, r^2= 4.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.823770D-02 + MO Center= 1.0D+00, 7.5D-01, 1.0D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.595829 1 Li s 102 -5.483210 6 Li s - 98 2.013456 6 Li s 10 -1.393708 1 Li s - 15 0.901710 1 Li px 17 0.890411 1 Li pz - 103 0.704177 6 Li px 131 -0.700818 7 Li s - 73 -0.692841 5 Li s 105 0.690922 6 Li pz + 14 6.674464 1 Li s 102 -5.568160 6 Li s + 98 2.013581 6 Li s 10 -1.393248 1 Li s + 15 0.909812 1 Li px 17 0.898483 1 Li pz + 103 0.713023 6 Li px 105 0.699766 6 Li pz + 131 -0.698568 7 Li s 73 -0.689530 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.695933D-02 - MO Center= -1.0D+00, -1.2D-01, -1.0D+00, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.693120D-02 + MO Center= -1.0D+00, -1.1D-01, -1.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.406893 5 Li s 131 3.417332 7 Li s - 102 -3.368358 6 Li s 14 -2.426166 1 Li s - 10 -1.311432 1 Li s 53 0.842995 4 H s - 33 0.835508 2 H s 69 -0.739855 5 Li s - 127 -0.730530 7 Li s 75 -0.600236 5 Li py + 73 3.418224 5 Li s 131 3.427760 7 Li s + 102 -3.404335 6 Li s 14 -2.411007 1 Li s + 10 -1.312521 1 Li s 53 0.846372 4 H s + 33 0.838885 2 H s 69 -0.744749 5 Li s + 127 -0.735429 7 Li s 75 -0.603744 5 Li py - Vector 19 Occ=0.000000D+00 E=-7.223981D-02 - MO Center= 2.9D-01, -9.0D-01, 2.9D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.220020D-02 + MO Center= 2.9D-01, -9.1D-01, 2.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.068551 2 H s 53 -1.062769 4 H s - 127 -0.906255 7 Li s 69 0.896102 5 Li s - 73 0.811505 5 Li s 131 -0.802101 7 Li s - 130 0.779538 7 Li pz 70 -0.767230 5 Li px - 72 0.732096 5 Li pz 128 -0.729609 7 Li px + 33 1.072237 2 H s 53 -1.066499 4 H s + 127 -0.905271 7 Li s 69 0.895102 5 Li s + 130 0.781276 7 Li pz 70 -0.769007 5 Li px + 73 0.769387 5 Li s 131 -0.760714 7 Li s + 72 0.733560 5 Li pz 128 -0.731080 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.981762D-02 - MO Center= -2.0D-01, -3.0D+00, -1.8D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.978335D-02 + MO Center= -2.0D-01, -3.0D+00, -1.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.131265 6 Li s 33 1.111059 2 H s - 53 1.112894 4 H s 10 0.836415 1 Li s - 14 -0.607820 1 Li s 69 -0.497354 5 Li s - 127 -0.489608 7 Li s 98 0.454405 6 Li s - 99 0.372253 6 Li px 101 0.367780 6 Li pz + 102 -1.164641 6 Li s 33 1.113499 2 H s + 53 1.115298 4 H s 10 0.841266 1 Li s + 14 -0.659770 1 Li s 69 -0.495147 5 Li s + 127 -0.487431 7 Li s 98 0.458604 6 Li s + 99 0.374027 6 Li px 101 0.369503 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.704333D-02 - MO Center= -4.9D-01, 3.0D+00, -4.7D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.695078D-02 + MO Center= -5.0D-01, 3.0D+00, -4.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.437893 5 Li s 131 -3.412068 7 Li s - 69 -1.493175 5 Li s 127 1.496845 7 Li s - 74 -0.876607 5 Li px 134 0.874172 7 Li pz - 33 -0.861308 2 H s 53 0.849624 4 H s - 71 0.752252 5 Li py 129 -0.755986 7 Li py + 73 3.615298 5 Li s 131 -3.589620 7 Li s + 69 -1.516424 5 Li s 127 1.521478 7 Li s + 134 0.908247 7 Li pz 74 -0.899316 5 Li px + 33 -0.882280 2 H s 53 0.871982 4 H s + 129 -0.766550 7 Li py 71 0.762122 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.694940D-02 - MO Center= -2.1D-01, -6.1D-01, -2.0D-01, r^2= 3.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.691896D-02 + MO Center= -2.1D-01, -6.0D-01, -2.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.312892 1 Li s 102 -5.993622 6 Li s - 150 -2.511397 8 H s 43 2.437825 3 H s - 98 -0.641883 6 Li s 74 0.588022 5 Li px - 134 0.585476 7 Li pz 103 0.582211 6 Li px - 105 0.568131 6 Li pz 132 0.548871 7 Li px + 14 6.280443 1 Li s 102 -5.950081 6 Li s + 150 -2.516370 8 H s 43 2.442920 3 H s + 98 -0.643669 6 Li s 74 0.591686 5 Li px + 103 0.580260 6 Li px 134 0.571998 7 Li pz + 105 0.568595 6 Li pz 132 0.547246 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.319623D-02 - MO Center= -2.3D-01, -1.2D+00, -1.9D-01, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.316459D-02 + MO Center= -2.2D-01, -1.2D+00, -1.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.307246 1 Li py 104 -2.012638 6 Li py - 14 1.244899 1 Li s 73 -0.961731 5 Li s - 131 -0.923065 7 Li s 134 0.879636 7 Li pz - 74 0.860211 5 Li px 100 -0.833845 6 Li py - 12 0.817594 1 Li py 15 -0.765143 1 Li px + 16 2.286937 1 Li py 104 -2.009057 6 Li py + 14 1.120834 1 Li s 73 -0.908619 5 Li s + 131 -0.870336 7 Li s 134 0.859780 7 Li pz + 74 0.846897 5 Li px 100 -0.838272 6 Li py + 12 0.819489 1 Li py 15 -0.774237 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.285218D-02 - MO Center= 3.5D-01, 9.2D-01, 3.0D-01, r^2= 6.2D+01 + Vector 24 Occ=0.000000D+00 E=-6.275346D-02 + MO Center= 3.5D-01, 9.0D-01, 3.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.012937 5 Li pz 132 -0.978527 7 Li px - 74 0.829150 5 Li px 134 -0.803879 7 Li pz - 73 0.554671 5 Li s 131 -0.453749 7 Li s - 101 0.330631 6 Li pz 99 -0.328394 6 Li px - 13 -0.324339 1 Li pz 11 0.311035 1 Li px + 76 1.001545 5 Li pz 132 -0.972763 7 Li px + 74 0.809763 5 Li px 134 -0.788998 7 Li pz + 73 0.573177 5 Li s 131 -0.474658 7 Li s + 101 0.331677 6 Li pz 99 -0.328582 6 Li px + 13 -0.324072 1 Li pz 11 0.311977 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.229362D-02 - MO Center= 6.0D-01, -2.4D-01, 5.8D-01, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-6.223141D-02 + MO Center= 5.9D-01, -2.8D-01, 5.7D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.019540 1 Li s 73 -8.761728 5 Li s - 131 -8.783476 7 Li s 102 8.514184 6 Li s - 104 1.771452 6 Li py 76 -1.531084 5 Li pz - 132 -1.533922 7 Li px 75 1.262854 5 Li py - 133 1.248339 7 Li py 134 1.191626 7 Li pz + 14 8.878007 1 Li s 73 -8.640704 5 Li s + 131 -8.664865 7 Li s 102 8.414859 6 Li s + 104 1.737742 6 Li py 76 -1.500506 5 Li pz + 132 -1.502940 7 Li px 75 1.240877 5 Li py + 133 1.227016 7 Li py 134 1.171207 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.955427D-02 - MO Center= -3.6D-01, -2.1D+00, -3.6D-01, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.950438D-02 + MO Center= -3.6D-01, -2.0D+00, -3.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.535747 1 Li pz 15 2.495012 1 Li px - 105 2.256028 6 Li pz 103 -2.224972 6 Li px - 132 -1.283537 7 Li px 76 1.264888 5 Li pz - 74 1.203718 5 Li px 134 -1.178021 7 Li pz - 13 -0.747120 1 Li pz 11 0.737908 1 Li px + 17 -2.525267 1 Li pz 15 2.483647 1 Li px + 105 2.241397 6 Li pz 103 -2.210165 6 Li px + 132 -1.270250 7 Li px 76 1.253056 5 Li pz + 74 1.203076 5 Li px 134 -1.179115 7 Li pz + 13 -0.752464 1 Li pz 11 0.742500 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.878309D-02 - MO Center= -1.3D-01, 1.0D+00, -1.6D-01, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.853005D-02 + MO Center= -1.3D-01, 1.0D+00, -1.6D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.608955 6 Li s 131 -2.608815 7 Li s - 14 2.586255 1 Li s 73 -2.594684 5 Li s - 10 2.401135 1 Li s 98 2.112483 6 Li s - 69 -1.558289 5 Li s 127 -1.551238 7 Li s - 76 -0.984790 5 Li pz 132 -0.963497 7 Li px + 14 2.519319 1 Li s 131 -2.523432 7 Li s + 73 -2.502183 5 Li s 102 2.501156 6 Li s + 10 2.451350 1 Li s 98 2.148987 6 Li s + 69 -1.612596 5 Li s 127 -1.604450 7 Li s + 76 -0.964698 5 Li pz 132 -0.947060 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.055106D-02 + Vector 28 Occ=0.000000D+00 E=-5.039100D-02 MO Center= 2.0D-02, -2.3D+00, 1.4D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.618239 6 Li s 73 -12.672746 5 Li s - 131 -12.590736 7 Li s 14 11.463285 1 Li s - 16 3.480487 1 Li py 104 3.317158 6 Li py - 103 -1.849015 6 Li px 33 -1.818076 2 H s - 53 -1.809245 4 H s 105 -1.802762 6 Li pz + 102 14.495291 6 Li s 73 -12.578840 5 Li s + 131 -12.497968 7 Li s 14 11.392507 1 Li s + 16 3.455672 1 Li py 104 3.295147 6 Li py + 33 -1.832816 2 H s 53 -1.824245 4 H s + 103 -1.826067 6 Li px 105 -1.780095 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.850745D-02 + Vector 29 Occ=0.000000D+00 E=-4.840014D-02 MO Center= -3.6D-01, -1.1D+00, -3.6D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.220888 1 Li s 102 -8.951424 6 Li s - 15 3.068867 1 Li px 17 3.002279 1 Li pz - 103 2.612775 6 Li px 105 2.552553 6 Li pz - 150 -1.715780 8 H s 73 -1.621528 5 Li s - 43 1.510826 3 H s 131 -1.500290 7 Li s + 14 12.166743 1 Li s 102 -8.880979 6 Li s + 15 3.052102 1 Li px 17 2.986026 1 Li pz + 103 2.596063 6 Li px 105 2.536502 6 Li pz + 150 -1.715166 8 H s 73 -1.628799 5 Li s + 43 1.507520 3 H s 131 -1.508969 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.593970D-02 + Vector 30 Occ=0.000000D+00 E=-4.581122D-02 MO Center= 2.0D-01, -1.8D+00, 1.9D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.125633 5 Li s 131 -15.028723 7 Li s - 69 3.230737 5 Li s 127 -3.229187 7 Li s - 105 2.861775 6 Li pz 103 -2.808814 6 Li px - 17 2.482708 1 Li pz 15 -2.445705 1 Li px - 33 2.394007 2 H s 53 -2.398559 4 H s + 73 15.483620 5 Li s 131 -15.388939 7 Li s + 69 3.222336 5 Li s 127 -3.220467 7 Li s + 105 2.877627 6 Li pz 103 -2.825175 6 Li px + 17 2.513775 1 Li pz 15 -2.476611 1 Li px + 33 2.389995 2 H s 53 -2.394619 4 H s - Vector 31 Occ=0.000000D+00 E=-4.410378D-02 - MO Center= -6.8D-02, -1.1D+00, -6.0D-02, r^2= 7.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.373746D-02 + MO Center= -6.9D-02, -1.1D+00, -6.1D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.560193 5 Li s 131 -5.512466 7 Li s - 134 1.819190 7 Li pz 74 -1.801971 5 Li px - 76 1.745391 5 Li pz 132 -1.703667 7 Li px - 133 -0.778274 7 Li py 75 0.746768 5 Li py - 69 -0.601634 5 Li s 127 0.599886 7 Li s + 73 4.625406 5 Li s 131 -4.585779 7 Li s + 134 1.656201 7 Li pz 74 -1.642426 5 Li px + 76 1.585622 5 Li pz 132 -1.548349 7 Li px + 133 -0.897727 7 Li py 75 0.869331 5 Li py + 69 -0.667049 5 Li s 127 0.665756 7 Li s - Vector 32 Occ=0.000000D+00 E=-4.160069D-02 - MO Center= 5.9D-02, 1.3D+00, 4.8D-02, r^2= 7.6D+01 + Vector 32 Occ=0.000000D+00 E=-4.119319D-02 + MO Center= 5.8D-02, 1.3D+00, 5.0D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.874244 6 Li s 73 -15.887306 5 Li s - 131 -15.931465 7 Li s 14 15.298800 1 Li s - 75 3.558534 5 Li py 133 3.540657 7 Li py - 104 2.338716 6 Li py 134 2.133655 7 Li pz - 16 2.083184 1 Li py 76 -2.083577 5 Li pz + 102 16.688353 6 Li s 73 -15.721722 5 Li s + 131 -15.769847 7 Li s 14 15.154649 1 Li s + 75 3.527394 5 Li py 133 3.511003 7 Li py + 104 2.318191 6 Li py 134 2.100509 7 Li pz + 16 2.054103 1 Li py 76 -2.056528 5 Li pz - Vector 33 Occ=0.000000D+00 E=-3.368716D-02 - MO Center= 2.7D-01, 6.8D-02, 2.7D-01, r^2= 9.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.331172D-02 + MO Center= 2.6D-01, 7.7D-02, 2.6D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.307367 1 Li s 102 -37.445485 6 Li s - 104 -5.239001 6 Li py 16 4.984358 1 Li py - 103 4.524085 6 Li px 15 4.460021 1 Li px - 17 4.416311 1 Li pz 105 4.411481 6 Li pz - 74 3.216146 5 Li px 134 3.163853 7 Li pz + 14 37.657198 1 Li s 102 -36.771205 6 Li s + 104 -5.182824 6 Li py 16 4.933689 1 Li py + 103 4.428467 6 Li px 15 4.368062 1 Li px + 17 4.324726 1 Li pz 105 4.314150 6 Li pz + 74 3.190600 5 Li px 134 3.136777 7 Li pz - Vector 34 Occ=0.000000D+00 E=-3.024685D-02 - MO Center= -1.8D-01, -1.3D+00, -1.9D-01, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-3.015673D-02 + MO Center= -1.9D-01, -1.3D+00, -2.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.376038 1 Li s 102 -24.348005 6 Li s - 15 5.397509 1 Li px 17 5.324487 1 Li pz - 103 5.229194 6 Li px 105 5.233641 6 Li pz - 16 -1.802790 1 Li py 98 1.745689 6 Li s - 104 1.620738 6 Li py 10 -1.432099 1 Li s + 14 25.070107 1 Li s 102 -23.928167 6 Li s + 15 5.366706 1 Li px 17 5.277080 1 Li pz + 103 5.180776 6 Li px 105 5.167964 6 Li pz + 16 -1.822928 1 Li py 98 1.762127 6 Li s + 104 1.666286 6 Li py 10 -1.475122 1 Li s - Vector 35 Occ=0.000000D+00 E=-2.923782D-02 - MO Center= 6.7D-01, 5.8D-01, 6.5D-01, r^2= 7.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.896609D-02 + MO Center= 2.4D-01, 5.3D-03, 2.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.607001 5 Li s 131 -16.516103 7 Li s - 74 -5.427511 5 Li px 134 5.426533 7 Li pz - 17 5.075452 1 Li pz 15 -4.998372 1 Li px - 75 -2.392268 5 Li py 133 2.343509 7 Li py - 105 -1.617701 6 Li pz 103 1.599476 6 Li px + 17 -3.972118 1 Li pz 15 3.886473 1 Li px + 105 3.760688 6 Li pz 103 -3.731744 6 Li px + 74 3.454876 5 Li px 134 -3.388157 7 Li pz + 73 -2.830415 5 Li s 131 2.749516 7 Li s + 132 -2.103238 7 Li px 76 2.049629 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.903365D-02 - MO Center= -6.2D-01, 1.9D+00, -5.5D-01, r^2= 9.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.800724D-02 + MO Center= -2.0D-01, 2.4D+00, -1.4D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.730495 5 Li s 131 -26.745326 7 Li s - 76 6.013262 5 Li pz 132 -5.980283 7 Li px - 103 -5.111781 6 Li px 105 5.134996 6 Li pz - 75 -4.450902 5 Li py 133 4.412080 7 Li py - 134 3.271963 7 Li pz 74 -3.124536 5 Li px + 73 30.886526 5 Li s 131 -30.895922 7 Li s + 76 5.735881 5 Li pz 132 -5.676355 7 Li px + 134 5.356754 7 Li pz 74 -5.220108 5 Li px + 75 -4.869278 5 Li py 133 4.817728 7 Li py + 105 3.762788 6 Li pz 103 -3.731219 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.698637D-02 - MO Center= -1.8D-01, -5.1D-01, -1.7D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.675143D-02 + MO Center= -1.6D-01, -3.9D-01, -1.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.510958 5 Li s 131 -7.296051 7 Li s - 17 3.352218 1 Li pz 15 -3.323256 1 Li px - 75 -3.090314 5 Li py 133 3.062887 7 Li py - 127 2.924604 7 Li s 69 -2.906054 5 Li s - 105 1.924798 6 Li pz 103 -1.860975 6 Li px + 73 8.847503 5 Li s 131 -8.615048 7 Li s + 17 3.501605 1 Li pz 15 -3.471415 1 Li px + 75 -3.312974 5 Li py 133 3.280977 7 Li py + 127 2.915355 7 Li s 69 -2.892757 5 Li s + 105 2.089034 6 Li pz 103 -2.018947 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.542571D-02 - MO Center= 1.2D-01, -9.4D-01, 1.1D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.527558D-02 + MO Center= 1.4D-01, -9.3D-01, 1.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.926544 6 Li s 73 -19.515823 5 Li s - 131 -19.500410 7 Li s 14 17.774991 1 Li s - 16 3.677442 1 Li py 104 3.692190 6 Li py - 69 -3.612605 5 Li s 127 -3.583884 7 Li s - 103 -3.338635 6 Li px 105 -3.256003 6 Li pz + 102 22.061174 6 Li s 73 -19.455107 5 Li s + 131 -19.416923 7 Li s 14 17.497903 1 Li s + 104 3.676146 6 Li py 16 3.646916 1 Li py + 69 -3.649745 5 Li s 127 -3.618690 7 Li s + 103 -3.357594 6 Li px 105 -3.275851 6 Li pz - Vector 39 Occ=0.000000D+00 E=-2.261296D-02 - MO Center= -3.5D-01, 1.2D+00, -3.6D-01, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-2.203823D-02 + MO Center= -4.1D-01, 9.4D-01, -4.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.852120 6 Li s 14 -17.455253 1 Li s - 10 -7.211895 1 Li s 73 -7.077194 5 Li s - 131 -7.025118 7 Li s 103 -4.250289 6 Li px - 105 -4.189277 6 Li pz 69 3.820304 5 Li s - 127 3.799917 7 Li s 104 3.248677 6 Li py + 102 37.762719 6 Li s 14 -24.884364 1 Li s + 10 -7.785197 1 Li s 73 -6.344564 5 Li s + 131 -6.258464 7 Li s 103 -5.153564 6 Li px + 105 -5.078726 6 Li pz 15 -4.031019 1 Li px + 17 -3.958231 1 Li pz 104 3.559038 6 Li py - Vector 40 Occ=0.000000D+00 E=-2.086432D-02 - MO Center= -1.1D-01, -1.7D+00, -1.2D-01, r^2= 5.8D+01 + Vector 40 Occ=0.000000D+00 E=-2.066840D-02 + MO Center= -7.9D-02, -1.8D+00, -9.5D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.388503 1 Li s 102 -36.449311 6 Li s - 98 -10.238002 6 Li s 15 7.479486 1 Li px - 17 7.382455 1 Li pz 73 -6.982275 5 Li s - 131 -6.949585 7 Li s 103 5.444760 6 Li px - 105 5.348536 6 Li pz 16 4.648631 1 Li py + 14 47.697120 1 Li s 102 -31.589895 6 Li s + 98 -10.073411 6 Li s 73 -8.058607 5 Li s + 131 -8.008899 7 Li s 15 7.042126 1 Li px + 17 6.952184 1 Li pz 103 4.765453 6 Li px + 105 4.679554 6 Li pz 16 4.623272 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.925086D-02 - MO Center= 5.5D-02, -2.0D+00, 3.6D-02, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.906492D-02 + MO Center= 8.7D-02, -1.8D+00, 6.5D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.859878 6 Li s 14 24.004227 1 Li s - 10 7.470677 1 Li s 103 4.263642 6 Li px - 105 4.169056 6 Li pz 15 3.058682 1 Li px - 17 3.015305 1 Li pz 104 -2.891441 6 Li py - 11 2.735712 1 Li px 13 2.695634 1 Li pz + 102 -25.445634 6 Li s 14 24.284268 1 Li s + 10 7.115189 1 Li s 103 4.229611 6 Li px + 105 4.133361 6 Li pz 15 3.080967 1 Li px + 17 3.036399 1 Li pz 104 -2.808811 6 Li py + 11 2.647894 1 Li px 13 2.607894 1 Li pz - Vector 42 Occ=0.000000D+00 E=-3.064710D-03 + Vector 42 Occ=0.000000D+00 E=-2.997524D-03 MO Center= 1.2D-01, 1.4D+00, 1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.137210 5 Li s 131 -9.141476 7 Li s - 14 8.753627 1 Li s 102 8.219034 6 Li s - 98 3.577434 6 Li s 43 2.784339 3 H s - 10 2.690360 1 Li s 150 2.363099 8 H s - 69 -1.877058 5 Li s 127 -1.864157 7 Li s + 73 -9.154323 5 Li s 131 -9.158432 7 Li s + 14 8.811095 1 Li s 102 8.195570 6 Li s + 98 3.571871 6 Li s 43 2.775626 3 H s + 10 2.699424 1 Li s 150 2.357246 8 H s + 69 -1.872850 5 Li s 127 -1.860116 7 Li s - Vector 43 Occ=0.000000D+00 E= 2.191471D-03 - MO Center= 3.1D-01, -6.3D-01, 3.1D-01, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 2.285179D-03 + MO Center= 3.2D-01, -6.2D-01, 3.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.096183 5 Li s 131 -11.948592 7 Li s - 33 -3.045844 2 H s 53 3.038820 4 H s - 17 2.383300 1 Li pz 15 -2.371284 1 Li px - 75 -1.794180 5 Li py 133 1.755106 7 Li py - 130 1.521877 7 Li pz 70 -1.511099 5 Li px + 73 11.901055 5 Li s 131 -11.753917 7 Li s + 33 -3.028675 2 H s 53 3.021626 4 H s + 15 -2.350488 1 Li px 17 2.361951 1 Li pz + 75 -1.765100 5 Li py 133 1.726332 7 Li py + 130 1.514326 7 Li pz 70 -1.503706 5 Li px - Vector 44 Occ=0.000000D+00 E= 3.829019D-03 - MO Center= -4.4D-01, -6.0D-01, -4.3D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 3.898025D-03 + MO Center= -4.5D-01, -6.0D-01, -4.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.866704 5 Li s 131 -7.737184 7 Li s - 33 -2.485867 2 H s 53 2.493973 4 H s - 105 1.755854 6 Li pz 103 -1.720826 6 Li px - 72 1.223974 5 Li pz 128 -1.214862 7 Li px - 74 -1.162979 5 Li px 134 1.159782 7 Li pz + 73 7.869797 5 Li s 131 -7.743493 7 Li s + 33 -2.509075 2 H s 53 2.516909 4 H s + 105 1.753148 6 Li pz 103 -1.718339 6 Li px + 72 1.225473 5 Li pz 128 -1.216239 7 Li px + 74 -1.158222 5 Li px 134 1.155530 7 Li pz - Vector 45 Occ=0.000000D+00 E= 5.882281D-03 - MO Center= -3.0D-02, 6.9D-01, -3.2D-02, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 6.077574D-03 + MO Center= -3.0D-02, 7.3D-01, -3.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.117662 1 Li s 131 -10.238808 7 Li s - 73 -10.137034 5 Li s 102 8.413461 6 Li s - 75 2.320624 5 Li py 133 2.315894 7 Li py - 43 1.835487 3 H s 150 1.704309 8 H s - 71 -1.612222 5 Li py 129 -1.612945 7 Li py + 14 12.287115 1 Li s 131 -10.397132 7 Li s + 73 -10.303561 5 Li s 102 8.569924 6 Li s + 75 2.355510 5 Li py 133 2.349174 7 Li py + 43 1.841498 3 H s 150 1.714004 8 H s + 71 -1.611679 5 Li py 129 -1.612485 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.196939D-02 - MO Center= -3.2D-02, -1.3D+00, -3.7D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.203438D-02 + MO Center= -3.1D-02, -1.3D+00, -3.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.130846 1 Li s 98 -7.144289 6 Li s - 11 3.168389 1 Li px 13 3.130648 1 Li pz - 99 2.926936 6 Li px 101 2.872752 6 Li pz - 102 -1.679476 6 Li s 100 -1.610793 6 Li py - 12 1.531474 1 Li py 15 -0.963384 1 Li px + 10 8.135319 1 Li s 98 -7.157101 6 Li s + 11 3.166778 1 Li px 13 3.128887 1 Li pz + 99 2.928788 6 Li px 101 2.874477 6 Li pz + 102 -1.657055 6 Li s 100 -1.616826 6 Li py + 12 1.532232 1 Li py 15 -0.971276 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.398955D-02 - MO Center= -5.7D-02, 7.8D-01, -3.1D-02, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.413846D-02 + MO Center= -5.8D-02, 7.7D-01, -3.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.574163 5 Li s 131 -3.551916 7 Li s - 69 2.523514 5 Li s 127 -2.468322 7 Li s - 75 -1.895162 5 Li py 133 1.903350 7 Li py - 72 1.592946 5 Li pz 128 -1.551669 7 Li px - 130 1.519559 7 Li pz 70 -1.496949 5 Li px + 73 3.594996 5 Li s 131 -3.570306 7 Li s + 69 2.518302 5 Li s 127 -2.461530 7 Li s + 75 -1.909230 5 Li py 133 1.917272 7 Li py + 72 1.595383 5 Li pz 128 -1.554014 7 Li px + 130 1.521749 7 Li pz 70 -1.499578 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.739650D-02 - MO Center= -3.2D-02, -2.0D-01, -1.9D-02, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.742609D-02 + MO Center= -3.1D-02, -2.0D-01, -1.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.988265 1 Li s 73 -8.645206 5 Li s - 131 -8.496580 7 Li s 102 7.497037 6 Li s - 69 -7.373251 5 Li s 127 -7.405569 7 Li s - 53 2.813716 4 H s 33 2.776205 2 H s - 16 2.709803 1 Li py 150 1.871433 8 H s + 14 12.022550 1 Li s 73 -8.663956 5 Li s + 131 -8.515699 7 Li s 102 7.500503 6 Li s + 69 -7.377570 5 Li s 127 -7.410537 7 Li s + 53 2.816515 4 H s 33 2.779212 2 H s + 16 2.718581 1 Li py 150 1.874556 8 H s - Vector 49 Occ=0.000000D+00 E= 2.748165D-02 - MO Center= 1.3D-01, -5.5D-01, 1.8D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.754849D-02 + MO Center= 1.2D-01, -5.6D-01, 1.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.306352 7 Li s 73 18.770593 5 Li s - 127 4.065795 7 Li s 69 -4.036753 5 Li s - 33 3.319313 2 H s 53 -3.071533 4 H s - 103 -2.867787 6 Li px 105 2.860463 6 Li pz - 133 2.772494 7 Li py 132 -2.758571 7 Li px + 131 -19.388824 7 Li s 73 18.832543 5 Li s + 127 4.061051 7 Li s 69 -4.028887 5 Li s + 33 3.326113 2 H s 53 -3.070210 4 H s + 103 -2.877335 6 Li px 105 2.868352 6 Li pz + 132 -2.772264 7 Li px 133 2.783759 7 Li py - Vector 50 Occ=0.000000D+00 E= 2.806948D-02 - MO Center= 4.9D-02, -1.4D+00, -3.9D-02, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 2.811647D-02 + MO Center= 4.9D-02, -1.4D+00, -4.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.622031 1 Li s 73 -13.296111 5 Li s - 102 12.865166 6 Li s 131 -12.543618 7 Li s - 98 -7.538960 6 Li s 10 -5.913220 1 Li s - 53 5.803398 4 H s 33 5.703987 2 H s - 69 2.751720 5 Li s 127 2.594302 7 Li s + 14 13.700517 1 Li s 73 -13.380579 5 Li s + 102 12.925492 6 Li s 131 -12.598196 7 Li s + 98 -7.528989 6 Li s 10 -5.912715 1 Li s + 53 5.810098 4 H s 33 5.706115 2 H s + 69 2.741965 5 Li s 127 2.579197 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.194163D-02 - MO Center= 4.8D-03, 1.9D+00, 1.6D-02, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.195900D-02 + MO Center= 5.2D-03, 1.9D+00, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.351837 3 H s 150 -6.875121 8 H s - 102 6.537224 6 Li s 14 -4.085454 1 Li s - 98 3.947967 6 Li s 10 -3.054561 1 Li s - 42 -2.202053 3 H s 149 2.200465 8 H s - 131 -1.168597 7 Li s 99 -1.094400 6 Li px + 43 7.354611 3 H s 150 -6.878109 8 H s + 102 6.514919 6 Li s 14 -4.030946 1 Li s + 98 3.978250 6 Li s 10 -3.096412 1 Li s + 42 -2.201830 3 H s 149 2.199875 8 H s + 131 -1.185702 7 Li s 73 -1.097553 5 Li s - Vector 52 Occ=0.000000D+00 E= 3.430788D-02 - MO Center= 8.3D-02, 3.8D-01, 1.2D-01, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.438916D-02 + MO Center= 8.4D-02, 3.8D-01, 1.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.831429 6 Li s 10 8.758706 1 Li s - 14 -8.582850 1 Li s 98 -8.130914 6 Li s - 12 2.435740 1 Li py 104 2.440613 6 Li py - 100 -2.292897 6 Li py 16 -2.011779 1 Li py - 70 1.554212 5 Li px 130 1.549708 7 Li pz + 102 9.934654 6 Li s 10 8.717698 1 Li s + 14 -8.671142 1 Li s 98 -8.098168 6 Li s + 104 2.459620 6 Li py 12 2.430202 1 Li py + 100 -2.288561 6 Li py 16 -2.027491 1 Li py + 70 1.555021 5 Li px 130 1.550699 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.908771D-02 - MO Center= 1.9D-02, -3.9D-01, -2.3D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.915449D-02 + MO Center= 2.0D-02, -3.8D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.335983 1 Li pz 15 2.322718 1 Li px - 105 2.109196 6 Li pz 103 -2.045894 6 Li px - 101 -1.876773 6 Li pz 74 1.852134 5 Li px - 99 1.842942 6 Li px 134 -1.801816 7 Li pz - 11 -1.718636 1 Li px 13 1.718977 1 Li pz + 17 -2.340316 1 Li pz 15 2.326981 1 Li px + 105 2.119631 6 Li pz 103 -2.056120 6 Li px + 101 -1.878663 6 Li pz 74 1.857702 5 Li px + 99 1.844859 6 Li px 134 -1.807008 7 Li pz + 11 -1.717425 1 Li px 13 1.717804 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.513317D-02 + Vector 54 Occ=0.000000D+00 E= 4.516677D-02 MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.375738 7 Li s 69 3.354511 5 Li s - 13 2.092817 1 Li pz 11 -2.006691 1 Li px - 71 -1.682589 5 Li py 129 1.674650 7 Li py - 131 -1.674024 7 Li s 73 1.645917 5 Li s - 101 1.575726 6 Li pz 99 -1.495989 6 Li px + 127 -3.384412 7 Li s 69 3.362341 5 Li s + 13 2.092958 1 Li pz 11 -2.008013 1 Li px + 71 -1.687052 5 Li py 129 1.679223 7 Li py + 131 -1.633716 7 Li s 73 1.605275 5 Li s + 101 1.573844 6 Li pz 99 -1.495439 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.554292D-02 - MO Center= -1.4D-01, -2.1D+00, -1.5D-01, r^2= 3.0D+01 + Vector 55 Occ=0.000000D+00 E= 4.558666D-02 + MO Center= -1.4D-01, -2.1D+00, -1.5D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.953792 6 Li s 14 30.775000 1 Li s - 98 7.489531 6 Li s 10 -6.312029 1 Li s - 15 5.079468 1 Li px 103 5.060751 6 Li px - 17 4.983893 1 Li pz 105 4.969984 6 Li pz - 99 -1.516132 6 Li px 101 -1.430202 6 Li pz + 102 -31.050569 6 Li s 14 30.852366 1 Li s + 98 7.493136 6 Li s 10 -6.317538 1 Li s + 15 5.090745 1 Li px 103 5.074723 6 Li px + 17 4.995490 1 Li pz 105 4.983874 6 Li pz + 99 -1.515055 6 Li px 101 -1.430590 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.149942D-02 + Vector 56 Occ=0.000000D+00 E= 5.153231D-02 MO Center= -1.9D-01, -1.1D+00, -1.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.743314 5 Li s 127 9.752763 7 Li s - 14 9.302254 1 Li s 10 -7.438023 1 Li s - 131 -6.948423 7 Li s 73 -6.847257 5 Li s - 33 -5.539160 2 H s 53 -5.488953 4 H s - 98 -4.893762 6 Li s 102 4.916751 6 Li s + 69 9.740203 5 Li s 127 9.749298 7 Li s + 14 9.365103 1 Li s 10 -7.437626 1 Li s + 131 -7.007568 7 Li s 73 -6.907338 5 Li s + 33 -5.537958 2 H s 53 -5.488030 4 H s + 102 4.974879 6 Li s 98 -4.897335 6 Li s - Vector 57 Occ=0.000000D+00 E= 5.921307D-02 - MO Center= 3.5D-02, 3.7D-01, 3.8D-02, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 5.934371D-02 + MO Center= 3.4D-02, 3.8D-01, 3.9D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.447468 5 Li s 131 -14.271020 7 Li s - 69 -5.631003 5 Li s 127 5.649016 7 Li s - 53 5.213105 4 H s 33 -5.129963 2 H s - 134 2.556366 7 Li pz 74 -2.535466 5 Li px - 76 2.423159 5 Li pz 132 -2.391896 7 Li px + 73 14.577893 5 Li s 131 -14.399677 7 Li s + 69 -5.631749 5 Li s 127 5.651883 7 Li s + 53 5.212368 4 H s 33 -5.128742 2 H s + 134 2.581311 7 Li pz 74 -2.560081 5 Li px + 76 2.448697 5 Li pz 132 -2.417064 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.524595D-02 - MO Center= 3.6D-02, -6.6D-01, 1.8D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 6.528377D-02 + MO Center= 3.7D-02, -6.6D-01, 1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.482377 1 Li s 14 4.275386 1 Li s - 69 -4.188274 5 Li s 127 -4.055082 7 Li s - 131 -3.683896 7 Li s 98 3.568528 6 Li s - 73 -3.461450 5 Li s 102 3.328958 6 Li s - 33 -3.021332 2 H s 53 -2.903126 4 H s + 10 4.485858 1 Li s 14 4.263287 1 Li s + 69 -4.204603 5 Li s 127 -4.069423 7 Li s + 131 -3.679679 7 Li s 98 3.573042 6 Li s + 73 -3.449659 5 Li s 102 3.325064 6 Li s + 33 -3.009782 2 H s 53 -2.889835 4 H s - Vector 59 Occ=0.000000D+00 E= 7.446923D-02 - MO Center= -3.2D-01, -5.8D-01, -3.1D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.448943D-02 + MO Center= -3.1D-01, -5.8D-01, -3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.789233 6 Li s 14 -19.108491 1 Li s - 10 -4.724849 1 Li s 103 -3.307984 6 Li px - 105 -3.247216 6 Li pz 98 2.977900 6 Li s - 73 -2.753153 5 Li s 104 2.738827 6 Li py - 131 -2.687207 7 Li s 15 -2.437804 1 Li px + 102 24.865396 6 Li s 14 -19.213687 1 Li s + 10 -4.725813 1 Li s 103 -3.317513 6 Li px + 105 -3.256714 6 Li pz 98 2.980247 6 Li s + 73 -2.740356 5 Li s 104 2.745903 6 Li py + 131 -2.672922 7 Li s 15 -2.452085 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.701753D-02 + Vector 60 Occ=0.000000D+00 E= 7.705251D-02 MO Center= 2.4D-01, -4.8D-01, 2.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.995526 1 Li s 73 -6.287399 5 Li s - 131 -6.293697 7 Li s 33 4.355031 2 H s - 53 4.364743 4 H s 98 -3.919882 6 Li s - 102 -2.705323 6 Li s 69 -2.408283 5 Li s - 127 -2.396454 7 Li s 15 2.268405 1 Li px + 14 15.963420 1 Li s 73 -6.309446 5 Li s + 131 -6.315723 7 Li s 33 4.366112 2 H s + 53 4.375699 4 H s 98 -3.918518 6 Li s + 102 -2.627437 6 Li s 69 -2.403933 5 Li s + 127 -2.392265 7 Li s 15 2.264360 1 Li px - Vector 61 Occ=0.000000D+00 E= 1.227190D-01 + Vector 61 Occ=0.000000D+00 E= 1.227514D-01 MO Center= -9.6D-02, -1.5D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.696080 5 Li s 127 2.697279 7 Li s - 14 1.878508 1 Li s 43 -1.277115 3 H s - 73 -0.995315 5 Li s 131 -0.991029 7 Li s - 10 -0.967671 1 Li s 130 -0.964076 7 Li pz - 72 0.954476 5 Li pz 70 -0.944660 5 Li px + 69 2.698673 5 Li s 127 2.699768 7 Li s + 14 1.891948 1 Li s 43 -1.278085 3 H s + 73 -1.006942 5 Li s 131 -1.002170 7 Li s + 10 -0.969363 1 Li s 130 -0.965268 7 Li pz + 72 0.955692 5 Li pz 70 -0.945838 5 Li px - Vector 62 Occ=0.000000D+00 E= 1.241170D-01 + Vector 62 Occ=0.000000D+00 E= 1.241290D-01 MO Center= -4.4D-02, 3.5D-01, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.552218 7 Li dxy 87 0.538956 5 Li dyz - 84 0.524669 5 Li dxy 145 -0.518185 7 Li dyz - 141 -0.484469 7 Li dxx 88 0.479659 5 Li dzz - 83 -0.461405 5 Li dxx 146 0.451007 7 Li dzz - 131 -0.261504 7 Li s 101 -0.239845 6 Li pz + 142 -0.552339 7 Li dxy 87 0.538982 5 Li dyz + 84 0.524654 5 Li dxy 145 -0.518289 7 Li dyz + 141 -0.484589 7 Li dxx 88 0.479607 5 Li dzz + 83 -0.461474 5 Li dxx 146 0.450974 7 Li dzz + 131 -0.263433 7 Li s 101 -0.239847 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.301543D-01 + Vector 63 Occ=0.000000D+00 E= 1.301826D-01 MO Center= 1.8D-02, -4.0D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.028148 8 H s 43 -1.702375 3 H s - 98 -0.810702 6 Li s 27 0.635797 1 Li dyy - 100 -0.616152 6 Li py 84 -0.586036 5 Li dxy - 145 -0.588157 7 Li dyz 115 -0.526074 6 Li dyy - 149 0.512378 8 H s 69 -0.508368 5 Li s + 150 2.028702 8 H s 43 -1.702515 3 H s + 98 -0.811044 6 Li s 27 0.635880 1 Li dyy + 100 -0.615994 6 Li py 84 -0.585997 5 Li dxy + 145 -0.588119 7 Li dyz 115 -0.526136 6 Li dyy + 149 0.513015 8 H s 69 -0.509490 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.444089D-01 + Vector 64 Occ=0.000000D+00 E= 1.444137D-01 MO Center= 1.3D-02, 6.7D-02, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.060359 2 H s 53 -3.042450 4 H s - 85 -0.635896 5 Li dxz 143 0.630825 7 Li dxz - 87 0.586087 5 Li dyz 142 -0.579037 7 Li dxy - 144 -0.540668 7 Li dyy 86 0.534156 5 Li dyy - 145 0.510752 7 Li dyz 84 -0.507939 5 Li dxy + 33 3.061395 2 H s 53 -3.043458 4 H s + 85 -0.636097 5 Li dxz 143 0.631027 7 Li dxz + 87 0.586074 5 Li dyz 142 -0.579050 7 Li dxy + 144 -0.540535 7 Li dyy 86 0.534022 5 Li dyy + 145 0.510699 7 Li dyz 84 -0.507914 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.575567D-01 + Vector 65 Occ=0.000000D+00 E= 1.575477D-01 MO Center= -1.2D-01, -6.0D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.717389 5 Li dxy 145 -0.702981 7 Li dyz - 28 -0.591928 1 Li dyz 25 0.582352 1 Li dxy - 116 0.550775 6 Li dyz 113 -0.544378 6 Li dxy - 9 0.510534 1 Li pz 142 -0.512991 7 Li dxy - 7 -0.502219 1 Li px 87 0.500110 5 Li dyz + 84 0.717230 5 Li dxy 145 -0.702817 7 Li dyz + 28 -0.591932 1 Li dyz 25 0.582356 1 Li dxy + 116 0.550775 6 Li dyz 113 -0.544375 6 Li dxy + 9 0.510467 1 Li pz 142 -0.512863 7 Li dxy + 7 -0.502164 1 Li px 87 0.499987 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.748620D-01 + Vector 66 Occ=0.000000D+00 E= 1.748969D-01 MO Center= 9.8D-03, -6.5D-01, 5.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.787693 1 Li s 69 -3.267111 5 Li s - 127 -3.274829 7 Li s 98 3.075265 6 Li s - 32 -1.585406 2 H s 52 -1.582939 4 H s - 12 1.449124 1 Li py 100 1.324313 6 Li py - 11 0.733495 1 Li px 102 -0.731577 6 Li s + 10 3.786419 1 Li s 69 -3.267092 5 Li s + 127 -3.274816 7 Li s 98 3.074857 6 Li s + 32 -1.584757 2 H s 52 -1.582268 4 H s + 12 1.448697 1 Li py 100 1.323945 6 Li py + 11 0.732814 1 Li px 102 -0.733860 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.831405D-01 - MO Center= 7.7D-02, -3.3D-01, 7.8D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.831330D-01 + MO Center= 7.7D-02, -3.3D-01, 7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.480205 4 H s 33 1.463141 2 H s - 52 0.701435 4 H s 32 -0.697261 2 H s - 73 0.697037 5 Li s 131 -0.699311 7 Li s - 145 0.690230 7 Li dyz 84 -0.671330 5 Li dxy - 87 0.639022 5 Li dyz 142 -0.637003 7 Li dxy + 53 -1.480726 4 H s 33 1.463656 2 H s + 52 0.701069 4 H s 73 0.700841 5 Li s + 131 -0.703133 7 Li s 32 -0.696904 2 H s + 145 0.690055 7 Li dyz 84 -0.671151 5 Li dxy + 87 0.638787 5 Li dyz 142 -0.636770 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.029120D-01 - MO Center= -2.0D-03, 2.6D-01, 2.5D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.029467D-01 + MO Center= -1.9D-03, 2.6D-01, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.872815 2 H s 53 -1.873094 4 H s - 127 1.723995 7 Li s 69 -1.686874 5 Li s - 73 -1.639264 5 Li s 131 1.606264 7 Li s - 85 1.202954 5 Li dxz 143 -1.208237 7 Li dxz - 130 -1.110626 7 Li pz 70 1.084803 5 Li px + 33 1.874104 2 H s 53 -1.874454 4 H s + 127 1.724311 7 Li s 69 -1.686936 5 Li s + 73 -1.628811 5 Li s 131 1.595698 7 Li s + 85 1.202722 5 Li dxz 143 -1.208038 7 Li dxz + 130 -1.110929 7 Li pz 70 1.085050 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.095050D-01 + Vector 69 Occ=0.000000D+00 E= 2.095170D-01 MO Center= -2.0D-01, -9.3D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.996606 4 H s 29 0.800287 1 Li dzz - 24 -0.747548 1 Li dxx 131 -0.737077 7 Li s - 73 0.707986 5 Li s 117 0.691875 6 Li dzz - 112 -0.678281 6 Li dxx 127 -0.635232 7 Li s - 25 0.558470 1 Li dxy 28 -0.558547 1 Li dyz + 53 0.987862 4 H s 29 0.800416 1 Li dzz + 24 -0.750541 1 Li dxx 131 -0.736873 7 Li s + 73 0.709342 5 Li s 117 0.692765 6 Li dzz + 112 -0.680061 6 Li dxx 127 -0.618444 7 Li s + 25 0.559308 1 Li dxy 28 -0.560009 1 Li dyz - Vector 70 Occ=0.000000D+00 E= 2.096436D-01 - MO Center= 7.4D-02, -1.1D+00, 2.2D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.096637D-01 + MO Center= 7.5D-02, -1.1D+00, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.998390 5 Li s 127 1.867350 7 Li s - 33 -1.486011 2 H s 10 -1.435514 1 Li s - 98 -1.332476 6 Li s 52 1.118845 4 H s - 53 -1.113247 4 H s 32 1.088747 2 H s - 26 -1.061860 1 Li dxz 114 -0.984213 6 Li dxz + 69 2.004683 5 Li s 127 1.877806 7 Li s + 33 -1.486856 2 H s 10 -1.438611 1 Li s + 98 -1.335048 6 Li s 53 -1.127528 4 H s + 52 1.118861 4 H s 32 1.090000 2 H s + 26 -1.064244 1 Li dxz 114 -0.986181 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.217662D-01 + Vector 71 Occ=0.000000D+00 E= 2.217799D-01 MO Center= -1.2D-01, -4.8D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.972326 6 Li s 14 -1.754059 1 Li s - 10 -1.258852 1 Li s 98 1.115889 6 Li s - 6 0.868389 1 Li s 7 0.853532 1 Li px - 9 0.838584 1 Li pz 94 -0.830428 6 Li s - 95 0.817335 6 Li px 97 0.805006 6 Li pz + 102 1.973949 6 Li s 14 -1.757233 1 Li s + 10 -1.257503 1 Li s 98 1.115943 6 Li s + 6 0.868525 1 Li s 7 0.853765 1 Li px + 9 0.838813 1 Li pz 94 -0.829749 6 Li s + 95 0.816899 6 Li px 97 0.804580 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.267474D-01 + Vector 72 Occ=0.000000D+00 E= 2.267526D-01 MO Center= 2.9D-02, -9.5D-02, 1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.370321 2 H s 53 4.355614 4 H s - 98 -3.170320 6 Li s 102 3.137519 6 Li s - 10 -2.946151 1 Li s 14 2.751861 1 Li s - 32 2.704975 2 H s 52 2.705707 4 H s - 73 -2.710331 5 Li s 131 -2.709215 7 Li s + 33 4.371394 2 H s 53 4.356700 4 H s + 98 -3.173306 6 Li s 102 3.143917 6 Li s + 10 -2.949167 1 Li s 14 2.754496 1 Li s + 32 2.706533 2 H s 52 2.707236 4 H s + 73 -2.714695 5 Li s 131 -2.713517 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.349217D-01 + Vector 73 Occ=0.000000D+00 E= 2.349087D-01 MO Center= -5.0D-02, -5.6D-01, -5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.161661 1 Li s 10 -1.823791 1 Li s - 102 -0.977729 6 Li s 84 0.932476 5 Li dxy - 98 0.932361 6 Li s 142 0.912659 7 Li dxy - 145 0.914233 7 Li dyz 87 0.896166 5 Li dyz - 7 -0.796294 1 Li px 6 -0.785810 1 Li s + 14 2.164239 1 Li s 10 -1.826100 1 Li s + 102 -0.977074 6 Li s 84 0.932525 5 Li dxy + 98 0.932342 6 Li s 142 0.912687 7 Li dxy + 145 0.914273 7 Li dyz 87 0.896188 5 Li dyz + 7 -0.796357 1 Li px 6 -0.785540 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.546718D-01 - MO Center= -4.2D-02, -3.5D-01, -5.1D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.546847D-01 + MO Center= -4.2D-02, -3.5D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.991817 2 H s 53 1.966168 4 H s - 98 -0.979207 6 Li s 42 0.807772 3 H s - 85 0.808358 5 Li dxz 143 0.799955 7 Li dxz - 69 -0.793338 5 Li s 127 -0.796943 7 Li s - 26 0.716014 1 Li dxz 114 0.716416 6 Li dxz + 33 1.993061 2 H s 53 1.967303 4 H s + 98 -0.977488 6 Li s 42 0.808557 3 H s + 85 0.808938 5 Li dxz 143 0.800535 7 Li dxz + 69 -0.796178 5 Li s 127 -0.799845 7 Li s + 26 0.715748 1 Li dxz 114 0.716117 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.842068D-01 - MO Center= -4.7D-03, -6.5D-01, 8.0D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.842169D-01 + MO Center= -4.8D-03, -6.5D-01, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.554377 7 Li s 73 4.361353 5 Li s - 127 3.826324 7 Li s 69 -3.663567 5 Li s - 32 -2.461761 2 H s 52 2.270438 4 H s - 123 2.057291 7 Li s 65 -1.954290 5 Li s - 125 -1.874374 7 Li py 67 1.781101 5 Li py + 131 -4.557215 7 Li s 73 4.363352 5 Li s + 127 3.827141 7 Li s 69 -3.664140 5 Li s + 32 -2.458299 2 H s 52 2.266550 4 H s + 123 2.055239 7 Li s 65 -1.952025 5 Li s + 125 -1.872352 7 Li py 67 1.778842 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.866728D-01 + Vector 76 Occ=0.000000D+00 E= 2.866815D-01 MO Center= 4.3D-02, -1.9D-02, -4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.236587 1 Li s 73 -3.925543 5 Li s - 131 -3.631381 7 Li s 52 -3.090582 4 H s - 69 3.016558 5 Li s 32 -2.929484 2 H s - 102 2.919077 6 Li s 127 2.797322 7 Li s - 98 -2.271623 6 Li s 10 -2.168672 1 Li s + 14 4.244070 1 Li s 73 -3.933254 5 Li s + 131 -3.638439 7 Li s 52 -3.091702 4 H s + 69 3.015803 5 Li s 32 -2.930622 2 H s + 102 2.926541 6 Li s 127 2.796111 7 Li s + 98 -2.272079 6 Li s 10 -2.166161 1 Li s - Vector 77 Occ=0.000000D+00 E= 2.903561D-01 - MO Center= -3.9D-02, -4.6D-01, -3.4D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 2.903582D-01 + MO Center= -4.0D-02, -4.7D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.466502 1 Li s 98 -6.026825 6 Li s - 14 -2.390042 1 Li s 102 2.102738 6 Li s - 7 1.386752 1 Li px 9 1.366081 1 Li pz - 113 1.321789 6 Li dxy 95 1.312875 6 Li px - 11 1.295440 1 Li px 97 1.289325 6 Li pz + 10 6.465700 1 Li s 98 -6.025581 6 Li s + 14 -2.394400 1 Li s 102 2.105950 6 Li s + 7 1.385961 1 Li px 9 1.365281 1 Li pz + 113 1.321665 6 Li dxy 95 1.312164 6 Li px + 11 1.295407 1 Li px 97 1.288632 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.179403D-01 + Vector 78 Occ=0.000000D+00 E= 3.179558D-01 MO Center= 1.8D-01, -1.3D-01, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.981271 7 Li s 73 4.752806 5 Li s - 32 -3.638903 2 H s 52 3.621119 4 H s - 123 2.023899 7 Li s 65 -1.988099 5 Li s - 125 -1.800167 7 Li py 67 1.782847 5 Li py - 33 -1.270568 2 H s 53 1.252675 4 H s + 131 -4.984497 7 Li s 73 4.755351 5 Li s + 32 -3.639623 2 H s 52 3.621951 4 H s + 123 2.025552 7 Li s 65 -1.989714 5 Li s + 125 -1.800638 7 Li py 67 1.783347 5 Li py + 33 -1.272752 2 H s 53 1.254815 4 H s - Vector 79 Occ=0.000000D+00 E= 3.212060D-01 + Vector 79 Occ=0.000000D+00 E= 3.212106D-01 MO Center= 3.9D-02, 1.5D+00, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.350737 1 Li s 73 -4.532995 5 Li s - 131 -4.389358 7 Li s 102 3.158211 6 Li s - 43 2.060172 3 H s 127 -1.814719 7 Li s - 69 -1.795042 5 Li s 42 -1.762855 3 H s - 149 -1.730956 8 H s 150 1.660390 8 H s + 14 5.352324 1 Li s 73 -4.534140 5 Li s + 131 -4.391482 7 Li s 102 3.160124 6 Li s + 43 2.061000 3 H s 127 -1.816538 7 Li s + 69 -1.796781 5 Li s 42 -1.763072 3 H s + 149 -1.731222 8 H s 150 1.661097 8 H s - Vector 80 Occ=0.000000D+00 E= 3.234238D-01 + Vector 80 Occ=0.000000D+00 E= 3.234174D-01 MO Center= -3.1D-01, -6.1D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.030192 5 Li s 131 -1.743294 7 Li s - 32 -1.682202 2 H s 52 1.647642 4 H s - 25 -1.118078 1 Li dxy 28 1.114018 1 Li dyz - 29 0.994777 1 Li dzz 24 -0.953681 1 Li dxx - 146 -0.863316 7 Li dzz 83 0.854383 5 Li dxx + 73 2.042986 5 Li s 131 -1.753086 7 Li s + 32 -1.689848 2 H s 52 1.655075 4 H s + 25 -1.117222 1 Li dxy 28 1.113101 1 Li dyz + 29 0.996037 1 Li dzz 24 -0.954602 1 Li dxx + 146 -0.864396 7 Li dzz 83 0.855435 5 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.401833D-01 - MO Center= 1.6D-02, -9.9D-01, 9.0D-03, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.401877D-01 + MO Center= 1.6D-02, -9.9D-01, 8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.122902 6 Li s 14 9.304748 1 Li s - 10 -3.653378 1 Li s 98 3.131221 6 Li s - 26 -2.792584 1 Li dxz 114 2.782671 6 Li dxz - 95 -2.325122 6 Li px 97 -2.284080 6 Li pz - 7 -2.263287 1 Li px 9 -2.222587 1 Li pz + 102 -10.124325 6 Li s 14 9.306412 1 Li s + 10 -3.652527 1 Li s 98 3.131492 6 Li s + 26 -2.792299 1 Li dxz 114 2.782414 6 Li dxz + 95 -2.324314 6 Li px 97 -2.283275 6 Li pz + 7 -2.262476 1 Li px 9 -2.221774 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.487417D-01 - MO Center= -1.4D-02, 1.5D+00, 4.5D-03, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.487597D-01 + MO Center= -1.4D-02, 1.5D+00, 4.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.072147 5 Li s 127 4.073737 7 Li s - 65 2.920317 5 Li s 123 2.925064 7 Li s - 14 -2.736442 1 Li s 98 -2.545640 6 Li s - 43 -1.842814 3 H s 10 -1.754546 1 Li s - 150 -1.480089 8 H s 88 -1.429727 5 Li dzz + 69 4.071933 5 Li s 127 4.073461 7 Li s + 65 2.920517 5 Li s 123 2.925190 7 Li s + 14 -2.736091 1 Li s 98 -2.544312 6 Li s + 43 -1.843497 3 H s 10 -1.754709 1 Li s + 150 -1.480822 8 H s 88 -1.430133 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.573555D-01 + Vector 83 Occ=0.000000D+00 E= 3.573677D-01 MO Center= 7.0D-02, 3.1D-01, 6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.254324 5 Li s 131 -5.250494 7 Li s - 32 2.376482 2 H s 52 -2.364650 4 H s - 65 -1.940752 5 Li s 123 1.928174 7 Li s - 86 1.845000 5 Li dyy 144 -1.843111 7 Li dyy - 33 1.690909 2 H s 53 -1.661380 4 H s + 73 5.255289 5 Li s 131 -5.251499 7 Li s + 32 2.377480 2 H s 52 -2.365625 4 H s + 65 -1.940441 5 Li s 123 1.927877 7 Li s + 86 1.845075 5 Li dyy 144 -1.843220 7 Li dyy + 33 1.693651 2 H s 53 -1.664050 4 H s - Vector 84 Occ=0.000000D+00 E= 3.824283D-01 + Vector 84 Occ=0.000000D+00 E= 3.824458D-01 MO Center= -2.6D-01, -9.9D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.654741 1 Li s 102 -14.573830 6 Li s - 7 -1.937180 1 Li px 9 -1.911052 1 Li pz - 103 1.907736 6 Li px 15 1.873972 1 Li px - 105 1.867986 6 Li pz 17 1.849110 1 Li pz - 95 -1.839767 6 Li px 97 -1.815659 6 Li pz + 14 14.669266 1 Li s 102 -14.588213 6 Li s + 7 -1.937864 1 Li px 9 -1.911719 1 Li pz + 103 1.909733 6 Li px 15 1.876045 1 Li px + 105 1.869946 6 Li pz 17 1.851158 1 Li pz + 95 -1.840328 6 Li px 97 -1.816221 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.865994D-01 - MO Center= -2.6D-02, -1.6D-02, 3.2D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.866308D-01 + MO Center= -2.6D-02, -1.6D-02, 3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.580181 5 Li s 131 -5.536082 7 Li s - 123 1.457291 7 Li s 65 -1.440248 5 Li s - 127 1.286767 7 Li s 69 -1.277352 5 Li s - 75 -1.080546 5 Li py 133 1.069016 7 Li py - 144 -0.823606 7 Li dyy 141 -0.814414 7 Li dxx + 73 5.582874 5 Li s 131 -5.538664 7 Li s + 123 1.456027 7 Li s 65 -1.438963 5 Li s + 127 1.286757 7 Li s 69 -1.277345 5 Li s + 75 -1.081487 5 Li py 133 1.069934 7 Li py + 144 -0.822997 7 Li dyy 141 -0.813973 7 Li dxx - Vector 86 Occ=0.000000D+00 E= 3.911398D-01 - MO Center= 6.6D-02, -2.9D-01, 8.3D-03, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.911660D-01 + MO Center= 6.6D-02, -2.9D-01, 8.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.159067 1 Li s 131 -2.139085 7 Li s - 73 -2.034528 5 Li s 67 -1.429239 5 Li py - 125 -1.417020 7 Li py 32 -1.138790 2 H s - 52 -1.141125 4 H s 65 -1.064427 5 Li s - 123 -1.031695 7 Li s 86 0.944883 5 Li dyy + 14 5.163668 1 Li s 131 -2.144419 7 Li s + 73 -2.039683 5 Li s 67 -1.430233 5 Li py + 125 -1.417969 7 Li py 32 -1.139979 2 H s + 52 -1.142420 4 H s 65 -1.064711 5 Li s + 123 -1.031988 7 Li s 86 0.945400 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.986461D-01 + Vector 87 Occ=0.000000D+00 E= 3.986588D-01 MO Center= -3.5D-02, 4.9D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.926250 7 Li px 66 0.890025 5 Li px - 68 0.890566 5 Li pz 126 -0.854508 7 Li pz - 52 -0.813716 4 H s 32 0.803114 2 H s - 120 0.685881 7 Li px 64 -0.668812 5 Li pz - 62 -0.579049 5 Li px 130 0.575883 7 Li pz + 124 -0.926315 7 Li px 66 0.889745 5 Li px + 68 0.890421 5 Li pz 126 -0.853999 7 Li pz + 52 -0.812247 4 H s 32 0.801463 2 H s + 120 0.685969 7 Li px 64 -0.668815 5 Li pz + 62 -0.579033 5 Li px 130 0.575980 7 Li pz - Vector 88 Occ=0.000000D+00 E= 3.989718D-01 + Vector 88 Occ=0.000000D+00 E= 3.989825D-01 MO Center= 1.5D-01, -1.3D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.126255 6 Li s 73 -4.380003 5 Li s - 131 -4.330669 7 Li s 14 4.209521 1 Li s - 94 -3.842405 6 Li s 6 -3.623624 1 Li s - 10 -2.850754 1 Li s 98 -2.801964 6 Li s - 69 2.231041 5 Li s 127 2.205496 7 Li s + 102 5.129621 6 Li s 73 -4.380460 5 Li s + 131 -4.330724 7 Li s 14 4.206449 1 Li s + 94 -3.842554 6 Li s 6 -3.622823 1 Li s + 10 -2.849976 1 Li s 98 -2.802114 6 Li s + 69 2.231478 5 Li s 127 2.205682 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.094645D-01 - MO Center= 6.7D-02, -9.8D-01, 5.9D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.094764D-01 + MO Center= 6.6D-02, -9.8D-01, 5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -2.908313 6 Li s 6 2.674785 1 Li s - 98 -2.476486 6 Li s 10 2.217903 1 Li s - 115 1.482672 6 Li dyy 14 -1.407746 1 Li s - 102 1.412475 6 Li s 149 -1.407258 8 H s - 112 1.382141 6 Li dxx 42 1.375225 3 H s + 94 -2.909727 6 Li s 6 2.677467 1 Li s + 98 -2.477056 6 Li s 10 2.219689 1 Li s + 115 1.483369 6 Li dyy 14 -1.414335 1 Li s + 102 1.419527 6 Li s 149 -1.404282 8 H s + 112 1.383312 6 Li dxx 42 1.372344 3 H s - Vector 90 Occ=0.000000D+00 E= 4.167743D-01 + Vector 90 Occ=0.000000D+00 E= 4.167927D-01 MO Center= -8.6D-02, -1.1D+00, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.806736 2 H s 52 -4.779549 4 H s - 131 -2.603651 7 Li s 73 2.559981 5 Li s - 97 -2.256629 6 Li pz 95 2.221101 6 Li px - 9 -2.103786 1 Li pz 7 2.058081 1 Li px - 117 1.088033 6 Li dzz 112 -1.060515 6 Li dxx + 32 4.804051 2 H s 52 -4.776863 4 H s + 131 -2.605478 7 Li s 73 2.561678 5 Li s + 97 -2.256255 6 Li pz 95 2.220674 6 Li px + 9 -2.103608 1 Li pz 7 2.057854 1 Li px + 117 1.087732 6 Li dzz 112 -1.060081 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.283172D-01 - MO Center= -1.9D-01, 6.9D-01, -2.0D-01, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.283447D-01 + MO Center= -1.9D-01, 7.0D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.156628 6 Li s 149 2.906176 8 H s - 42 -2.539299 3 H s 150 -2.104111 8 H s - 43 2.053328 3 H s 6 1.665053 1 Li s - 14 -1.665267 1 Li s 8 -1.566434 1 Li py - 94 -1.503079 6 Li s 27 -1.344951 1 Li dyy + 102 3.181229 6 Li s 149 2.923088 8 H s + 42 -2.565719 3 H s 150 -2.120063 8 H s + 43 2.073249 3 H s 14 -1.704428 1 Li s + 6 1.671883 1 Li s 8 -1.560268 1 Li py + 94 -1.508225 6 Li s 27 -1.345034 1 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.293059D-01 - MO Center= 3.1D-03, 4.6D-01, 2.1D-03, r^2= 9.4D+00 + Vector 92 Occ=0.000000D+00 E= 4.293498D-01 + MO Center= 9.5D-04, 4.5D-01, -1.4D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.736389 1 Li s 42 2.441922 3 H s - 102 -2.206790 6 Li s 43 -1.879104 3 H s - 52 -1.836969 4 H s 32 -1.800808 2 H s - 149 -1.566874 8 H s 150 1.451581 8 H s - 96 -1.122636 6 Li py 65 -1.052951 5 Li s + 14 3.720507 1 Li s 42 2.417016 3 H s + 102 -2.177906 6 Li s 43 -1.859746 3 H s + 52 -1.842610 4 H s 32 -1.805888 2 H s + 149 -1.539172 8 H s 150 1.431020 8 H s + 96 -1.121459 6 Li py 65 -1.058626 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.354317D-01 + Vector 93 Occ=0.000000D+00 E= 4.354225D-01 MO Center= -4.4D-02, -6.5D-01, -4.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.650968 4 H s 32 2.599891 2 H s - 69 2.494309 5 Li s 127 2.489322 7 Li s - 14 1.871030 1 Li s 73 -1.777759 5 Li s - 131 -1.743058 7 Li s 102 1.627814 6 Li s - 53 -1.578380 4 H s 33 -1.565736 2 H s + 52 2.652027 4 H s 32 2.600693 2 H s + 69 2.493697 5 Li s 127 2.488706 7 Li s + 14 1.873397 1 Li s 73 -1.781427 5 Li s + 131 -1.746519 7 Li s 102 1.632535 6 Li s + 53 -1.575891 4 H s 33 -1.563209 2 H s - Vector 94 Occ=0.000000D+00 E= 4.493563D-01 + Vector 94 Occ=0.000000D+00 E= 4.493794D-01 MO Center= 1.1D-01, -2.3D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.020839 6 Li s 14 -5.433661 1 Li s - 149 1.687287 8 H s 43 1.672584 3 H s - 150 -1.680620 8 H s 26 -1.580066 1 Li dxz - 42 -1.584813 3 H s 114 1.586548 6 Li dxz - 96 -1.496450 6 Li py 8 1.420545 1 Li py + 102 6.019865 6 Li s 14 -5.432801 1 Li s + 149 1.688215 8 H s 43 1.673519 3 H s + 150 -1.681492 8 H s 26 -1.579698 1 Li dxz + 42 -1.585451 3 H s 114 1.586452 6 Li dxz + 96 -1.496067 6 Li py 8 1.420045 1 Li py - Vector 95 Occ=0.000000D+00 E= 4.733133D-01 - MO Center= -3.2D-01, -1.0D+00, 3.6D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.733156D-01 + MO Center= -3.3D-01, -1.0D+00, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.234546 2 H s 32 -3.997928 2 H s - 53 3.107605 4 H s 127 -2.425540 7 Li s - 52 -1.746147 4 H s 65 1.746761 5 Li s - 67 1.717093 5 Li py 102 1.568933 6 Li s - 31 1.487882 2 H s 98 -1.428217 6 Li s + 33 5.235399 2 H s 32 -4.003198 2 H s + 53 3.104333 4 H s 127 -2.424904 7 Li s + 52 -1.743826 4 H s 65 1.746673 5 Li s + 67 1.716732 5 Li py 102 1.570578 6 Li s + 31 1.488575 2 H s 98 -1.429041 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.736440D-01 - MO Center= 4.1D-01, -1.1D+00, -2.8D-01, r^2= 9.9D+00 + Vector 96 Occ=0.000000D+00 E= 4.736448D-01 + MO Center= 4.1D-01, -1.1D+00, -2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.264825 4 H s 52 -3.776841 4 H s - 125 2.104684 7 Li py 69 -2.077265 5 Li s - 123 1.758409 7 Li s 144 -1.708702 7 Li dyy - 141 -1.552440 7 Li dxx 146 -1.526356 7 Li dzz - 124 -1.467568 7 Li px 51 1.389070 4 H s + 53 4.267737 4 H s 52 -3.783291 4 H s + 125 2.104182 7 Li py 69 -2.078051 5 Li s + 123 1.758353 7 Li s 144 -1.708898 7 Li dyy + 141 -1.551915 7 Li dxx 146 -1.525743 7 Li dzz + 124 -1.467109 7 Li px 51 1.390112 4 H s - Vector 97 Occ=0.000000D+00 E= 4.914781D-01 + Vector 97 Occ=0.000000D+00 E= 4.914689D-01 MO Center= -1.5D-01, -1.1D+00, -1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.194394 1 Li pz 7 2.149138 1 Li px - 97 1.707988 6 Li pz 95 -1.687554 6 Li px - 28 -1.199437 1 Li dyz 66 1.192914 5 Li px - 25 1.185076 1 Li dxy 126 -1.188188 7 Li pz - 84 -1.013449 5 Li dxy 145 1.002047 7 Li dyz + 9 -2.193661 1 Li pz 7 2.148483 1 Li px + 97 1.707778 6 Li pz 95 -1.687278 6 Li px + 28 -1.199115 1 Li dyz 66 1.192504 5 Li px + 25 1.184757 1 Li dxy 126 -1.187787 7 Li pz + 84 -1.013144 5 Li dxy 145 1.001763 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.140648D-01 + Vector 98 Occ=0.000000D+00 E= 5.140785D-01 MO Center= -3.1D-02, -2.5D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.595366 6 Li s 14 9.543349 1 Li s - 95 -3.679956 6 Li px 7 -3.649625 1 Li px - 97 -3.612437 6 Li pz 9 -3.582416 1 Li pz - 112 3.200121 6 Li dxx 117 3.158851 6 Li dzz - 24 -3.127347 1 Li dxx 29 -3.086097 1 Li dzz + 102 -9.597763 6 Li s 14 9.546185 1 Li s + 95 -3.679952 6 Li px 7 -3.649630 1 Li px + 97 -3.612376 6 Li pz 9 -3.582438 1 Li pz + 112 3.200023 6 Li dxx 117 3.158730 6 Li dzz + 24 -3.127285 1 Li dxx 29 -3.086045 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.482496D-01 + MO Center= -2.7D-02, 2.0D-01, -2.8D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.507492 5 Li s 131 -3.487435 7 Li s + 33 -2.067658 2 H s 53 2.052951 4 H s + 65 1.939020 5 Li s 123 -1.938879 7 Li s + 67 1.643441 5 Li py 125 -1.616403 7 Li py + 86 -1.382036 5 Li dyy 144 1.359454 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.354578D-01 + MO Center= 2.2D-02, -1.6D-01, 2.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.849795 6 Li s 6 2.724331 1 Li s + 33 2.125570 2 H s 53 2.114839 4 H s + 102 1.896906 6 Li s 112 -1.523860 6 Li dxx + 117 -1.524459 6 Li dzz 73 -1.424706 5 Li s + 131 -1.418073 7 Li s 24 -1.344071 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 6.688020D-01 + MO Center= 3.6D-02, 1.4D+00, 4.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.066910 7 Li s 65 2.055911 5 Li s + 73 1.394305 5 Li s 131 -1.385256 7 Li s + 88 -1.190522 5 Li dzz 141 1.183780 7 Li dxx + 146 1.100633 7 Li dzz 83 -1.089583 5 Li dxx + 86 -1.054370 5 Li dyy 144 1.056982 7 Li dyy + + Vector 102 Occ=0.000000D+00 E= 7.560795D-01 + MO Center= -1.3D-02, -8.5D-01, -3.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.992032 4 H s 32 2.974493 2 H s + 65 -1.187238 5 Li s 123 1.166496 7 Li s + 73 -0.760373 5 Li s 29 -0.745659 1 Li dzz + 24 0.719588 1 Li dxx 112 -0.702496 6 Li dxx + 88 0.698513 5 Li dzz 131 0.692303 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.673345D-01 + MO Center= -5.7D-02, 4.7D-01, -5.1D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.721710 6 Li s 73 -2.656965 5 Li s + 131 -2.655527 7 Li s 14 2.607386 1 Li s + 6 2.484634 1 Li s 8 -2.109650 1 Li py + 126 -2.038305 7 Li pz 66 -1.990350 5 Li px + 27 -1.944917 1 Li dyy 68 1.915526 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.864018D-01 + MO Center= 4.7D-02, -1.0D+00, -2.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.901229 1 Li dxx 7 0.882186 1 Li px + 112 0.856722 6 Li dxx 117 -0.842982 6 Li dzz + 29 -0.820859 1 Li dzz 9 -0.796762 1 Li pz + 97 0.782596 6 Li pz 95 -0.733206 6 Li px + 59 0.649524 4 H pz 37 -0.635960 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.874889D-01 + MO Center= 1.9D-03, -8.4D-01, 6.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.536717 1 Li s 102 -3.233834 6 Li s + 94 2.110966 6 Li s 9 -1.581599 1 Li pz + 7 -1.564610 1 Li px 98 -1.064733 6 Li s + 95 -1.037108 6 Li px 29 -1.029784 1 Li dzz + 24 -0.996100 1 Li dxx 97 -0.992530 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.207950D-01 + MO Center= 5.2D-02, 1.7D+00, 6.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.359935 1 Li s 123 -1.658441 7 Li s + 65 -1.645295 5 Li s 42 -1.390949 3 H s + 73 -1.383568 5 Li s 131 -1.366521 7 Li s + 149 -1.369362 8 H s 88 1.075437 5 Li dzz + 141 1.062129 7 Li dxx 146 1.016487 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.605754D-01 + MO Center= 7.4D-02, 1.9D+00, 8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.831118 8 H pz 49 -0.820079 3 H pz + 154 -0.818428 8 H px 47 0.807446 3 H px + 97 0.515986 6 Li pz 95 -0.508592 6 Li px + 9 -0.449169 1 Li pz 7 0.444698 1 Li px + 124 -0.402640 7 Li px 66 0.395769 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.735491D-01 + MO Center= 8.7D-02, 1.3D+00, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.584725 6 Li s 14 -2.801424 1 Li s + 95 1.444094 6 Li px 97 1.416502 6 Li pz + 7 1.123117 1 Li px 9 1.108709 1 Li pz + 48 1.049937 3 H py 155 -0.988766 8 H py + 6 0.894880 1 Li s 96 -0.892849 6 Li py + + Vector 109 Occ=0.000000D+00 E= 8.759602D-01 + MO Center= -5.2D-02, -5.0D-01, 2.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.281691 2 H s 52 -3.243420 4 H s + 123 -2.844184 7 Li s 65 2.749651 5 Li s + 125 1.242455 7 Li py 67 -1.226293 5 Li py + 87 -0.967752 5 Li dyz 142 0.963284 7 Li dxy + 145 -0.946746 7 Li dyz 53 0.931964 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.856502D-01 + MO Center= -2.1D-03, -3.7D-01, -9.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.095973 5 Li s 123 1.939277 7 Li s + 14 1.207434 1 Li s 102 -1.159850 6 Li s + 88 -0.739797 5 Li dzz 83 -0.706284 5 Li dxx + 7 -0.701436 1 Li px 141 -0.699774 7 Li dxx + 9 -0.688600 1 Li pz 146 -0.663371 7 Li dzz + + Vector 111 Occ=0.000000D+00 E= 9.039583D-01 + MO Center= 3.2D-02, -2.3D-01, 1.3D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.174538 4 H s 32 3.127948 2 H s + 65 -1.511585 5 Li s 123 -1.452121 7 Li s + 127 0.880201 7 Li s 69 0.874138 5 Li s + 53 -0.853023 4 H s 33 -0.839598 2 H s + 14 -0.792895 1 Li s 95 0.766415 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.141760D+00 + MO Center= -4.4D-02, 2.1D-01, -3.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.908257 5 Li dxy 139 -0.892317 7 Li dyz + 136 -0.784603 7 Li dxy 81 0.769338 5 Li dyz + 84 -0.713079 5 Li dxy 145 0.698701 7 Li dyz + 142 0.606535 7 Li dxy 87 -0.595607 5 Li dyz + 65 -0.558302 5 Li s 123 0.534875 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.149148D+00 + MO Center= -1.5D-01, -1.3D-01, -1.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.227343 1 Li s 98 -1.728897 6 Li s + 102 -0.970686 6 Li s 78 0.837786 5 Li dxy + 139 0.822290 7 Li dyz 14 0.733646 1 Li s + 136 0.683198 7 Li dxy 81 0.677138 5 Li dyz + 84 -0.636345 5 Li dxy 145 -0.627169 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.152991D+00 + MO Center= -1.2D-01, 1.8D-01, -1.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.973438 5 Li s 123 -1.943379 7 Li s + 69 1.177405 5 Li s 127 -1.158087 7 Li s + 73 -0.887678 5 Li s 131 0.889853 7 Li s + 81 0.797772 5 Li dyz 86 -0.791604 5 Li dyy + 144 0.792662 7 Li dyy 136 -0.788368 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.162087D+00 + MO Center= -1.0D-04, 5.3D-01, 4.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.779067 7 Li dxx 82 0.771730 5 Li dzz + 65 -0.687633 5 Li s 123 0.689141 7 Li s + 139 -0.595329 7 Li dyz 78 0.576451 5 Li dxy + 83 0.565146 5 Li dxx 146 -0.561452 7 Li dzz + 77 -0.433342 5 Li dxx 127 0.431231 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.165940D+00 + MO Center= -1.5D-01, -2.3D-01, -1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.229361 1 Li s 102 -1.772789 6 Li s + 73 1.504862 5 Li s 131 1.482931 7 Li s + 33 -1.409685 2 H s 53 -1.392248 4 H s + 98 1.385903 6 Li s 14 -1.270988 1 Li s + 69 -0.861715 5 Li s 127 -0.844361 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.174820D+00 + MO Center= 1.3D-01, 8.2D-02, 1.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.020184 6 Li s 14 -1.472827 1 Li s + 73 1.044443 5 Li s 41 -0.972542 3 H s + 148 0.916417 8 H s 131 0.892340 7 Li s + 94 0.885948 6 Li s 33 -0.880928 2 H s + 53 -0.715611 4 H s 139 0.667025 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.176391D+00 + MO Center= -5.2D-02, -6.6D-02, -1.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.045473 7 Li s 65 2.003089 5 Li s + 53 -1.489965 4 H s 33 1.411166 2 H s + 131 1.341466 7 Li s 127 -1.243096 7 Li s + 73 -1.227669 5 Li s 69 1.153390 5 Li s + 137 -0.923167 7 Li dxz 79 0.910790 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.189765D+00 + MO Center= -3.9D-02, 4.4D-01, -7.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.412533 5 Li s 127 1.399078 7 Li s + 79 1.183500 5 Li dxz 137 1.178137 7 Li dxz + 65 0.827292 5 Li s 123 0.811587 7 Li s + 85 -0.745940 5 Li dxz 143 -0.746012 7 Li dxz + 10 -0.632020 1 Li s 98 -0.618936 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.201636D+00 + MO Center= -2.9D-01, -9.4D-01, -3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.278916 6 Li s 6 -1.207310 1 Li s + 98 1.161151 6 Li s 115 -1.056100 6 Li dyy + 27 0.928277 1 Li dyy 65 -0.852946 5 Li s + 123 -0.843870 7 Li s 69 -0.763333 5 Li s + 127 -0.758854 7 Li s 14 -0.726957 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.205148D+00 + MO Center= -1.9D-02, -1.3D+00, -4.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.969765 1 Li dyz 110 -0.940457 6 Li dyz + 107 0.882676 6 Li dxy 19 -0.867392 1 Li dxy + 28 -0.864933 1 Li dyz 116 0.857917 6 Li dyz + 113 -0.806407 6 Li dxy 25 0.790384 1 Li dxy + 9 -0.572648 1 Li pz 7 0.549606 1 Li px + + Vector 122 Occ=0.000000D+00 E= 1.206849D+00 + MO Center= 2.8D-02, -8.0D-01, 7.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.263629 5 Li s 123 2.268876 7 Li s + 127 1.953365 7 Li s 69 1.943549 5 Li s + 6 -1.766410 1 Li s 33 -1.198956 2 H s + 53 -1.172450 4 H s 10 -1.157184 1 Li s + 146 -0.777864 7 Li dzz 83 -0.748941 5 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.220023D+00 + MO Center= -6.8D-03, -2.5D-02, -2.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.009160 5 Li dxz 137 -1.010594 7 Li dxz + 53 0.934709 4 H s 33 -0.894963 2 H s + 85 -0.856821 5 Li dxz 143 0.861074 7 Li dxz + 110 0.468427 6 Li dyz 19 -0.453992 1 Li dxy + 107 -0.447631 6 Li dxy 22 0.439269 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.224921D+00 + MO Center= 3.7D-02, -1.3D+00, 2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.220824 1 Li s 94 -2.774804 6 Li s + 10 1.773871 1 Li s 98 -1.684582 6 Li s + 114 -1.413282 6 Li dxz 26 1.377504 1 Li dxz + 108 1.361505 6 Li dxz 14 -1.326135 1 Li s + 20 -1.268763 1 Li dxz 102 1.213115 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.243193D+00 + MO Center= 2.3D-04, -5.9D-01, -4.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.849248 1 Li s 102 -1.809653 6 Li s + 94 1.084090 6 Li s 19 0.816988 1 Li dxy + 6 -0.807619 1 Li s 41 -0.809918 3 H s + 22 0.800296 1 Li dyz 148 0.795259 8 H s + 113 -0.762220 6 Li dxy 116 -0.750569 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.248857D+00 + MO Center= 1.3D-01, -5.2D-01, 1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.148320 7 Li s 65 2.128033 5 Li s + 94 1.981248 6 Li s 6 1.286935 1 Li s + 32 1.170246 2 H s 52 1.163548 4 H s + 115 -1.003759 6 Li dyy 112 -0.924636 6 Li dxx + 117 -0.925975 6 Li dzz 144 -0.846399 7 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.304021D+00 + MO Center= 3.2D-01, -7.8D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.555859 5 Li s 123 -2.414889 7 Li s + 83 -1.115595 5 Li dxx 146 1.075150 7 Li dzz + 88 -0.992210 5 Li dzz 86 -0.960194 5 Li dyy + 141 0.948269 7 Li dxx 144 0.915985 7 Li dyy + 110 0.740298 6 Li dyz 107 -0.730605 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.311352D+00 + MO Center= -4.6D-02, -9.2D-01, -1.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.374869 7 Li s 65 3.217778 5 Li s + 6 2.246808 1 Li s 94 2.227126 6 Li s + 20 1.050998 1 Li dxz 141 -1.037367 7 Li dxx + 146 -1.038207 7 Li dzz 144 -1.019820 7 Li dyy + 83 -0.982211 5 Li dxx 88 -0.974266 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.316021D+00 + MO Center= -4.4D-01, -7.0D-01, -4.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.158208 5 Li s 123 -3.119549 7 Li s + 88 -1.345205 5 Li dzz 141 1.339775 7 Li dxx + 83 -1.234031 5 Li dxx 146 1.229674 7 Li dzz + 86 -1.183061 5 Li dyy 144 1.171278 7 Li dyy + 80 -0.854062 5 Li dyy 138 0.839729 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.327157D+00 + MO Center= 1.0D-01, 2.0D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.192006 3 H s 148 -5.196784 8 H s + 154 2.572469 8 H px 47 2.559219 3 H px + 156 2.538243 8 H pz 49 2.521766 3 H pz + 102 -2.512841 6 Li s 14 2.176226 1 Li s + 42 1.847334 3 H s 149 -1.769891 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.351708D+00 + MO Center= 1.1D-01, -9.9D-01, 9.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.969049 5 Li s 123 -0.927519 7 Li s + 73 -0.840746 5 Li s 131 0.805171 7 Li s + 53 -0.695073 4 H s 33 0.691015 2 H s + 106 0.654262 6 Li dxx 111 -0.657174 6 Li dzz + 18 -0.548197 1 Li dxx 23 0.549927 1 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.358726D+00 + MO Center= -4.7D-02, -4.6D-01, -4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.814762 1 Li s 6 -1.589969 1 Li s + 73 -1.524725 5 Li s 131 -1.527433 7 Li s + 102 1.234196 6 Li s 8 -1.173375 1 Li py + 68 1.115600 5 Li pz 126 -1.102700 7 Li pz + 66 -1.091385 5 Li px 124 1.091547 7 Li px + + Vector 133 Occ=0.000000D+00 E= 1.504634D+00 + MO Center= -2.0D-01, -2.9D-01, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.538271 1 Li s 65 11.701195 5 Li s + 123 11.715351 7 Li s 94 8.772211 6 Li s + 24 -4.033674 1 Li dxx 29 -4.033315 1 Li dzz + 27 -3.967931 1 Li dyy 86 -3.900873 5 Li dyy + 144 -3.902721 7 Li dyy 88 -3.851868 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.536723D+00 + MO Center= -4.2D-02, 6.9D-01, -2.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.464761 5 Li s 123 -16.502907 7 Li s + 86 -5.566568 5 Li dyy 144 5.572794 7 Li dyy + 83 -5.475212 5 Li dxx 88 -5.475640 5 Li dzz + 141 5.483335 7 Li dxx 146 5.498499 7 Li dzz + 61 -2.825518 5 Li s 119 2.832041 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.583767D+00 + MO Center= -6.1D-01, -1.1D+00, -6.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.694511 1 Li s 94 -10.601131 6 Li s + 24 -7.228011 1 Li dxx 29 -7.214936 1 Li dzz + 27 -6.842787 1 Li dyy 65 -6.024565 5 Li s + 123 -5.942435 7 Li s 112 3.892033 6 Li dxx + 117 3.877474 6 Li dzz 2 -3.497923 1 Li s + + Vector 136 Occ=0.000000D+00 E= 1.592073D+00 + MO Center= 7.2D-01, -8.4D-01, 7.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.769502 6 Li s 65 -9.566637 5 Li s + 123 -9.524982 7 Li s 112 -6.990211 6 Li dxx + 117 -6.981090 6 Li dzz 115 -6.917270 6 Li dyy + 6 5.736812 1 Li s 88 3.593272 5 Li dzz + 141 3.569505 7 Li dxx 83 3.506989 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.216419D+00 + MO Center= 8.4D-02, 2.3D+00, 9.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.049725 3 H s 148 -4.032386 8 H s + 102 2.593626 6 Li s 14 -2.251280 1 Li s + 42 -2.051100 3 H s 149 1.996523 8 H s + 43 1.697398 3 H s 150 -1.616224 8 H s + 40 -1.148806 3 H s 147 1.139963 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.321510D+00 + MO Center= 8.0D-02, 2.1D+00, 9.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.858660 1 Li s 73 -1.699863 5 Li s + 131 -1.694023 7 Li s 148 1.560764 8 H s + 41 1.481188 3 H s 102 1.412008 6 Li s + 42 -1.291695 3 H s 149 -1.251180 8 H s + 69 -1.173359 5 Li s 127 -1.172448 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.398045D+00 + MO Center= 1.0D-01, -1.1D+00, -1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.996128 4 H s 32 2.740456 2 H s + 51 2.061371 4 H s 31 -1.862264 2 H s + 53 1.556376 4 H s 33 -1.342465 2 H s + 50 -1.218266 4 H s 30 1.100469 2 H s + 131 -0.821077 7 Li s 73 0.775280 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.399683D+00 + MO Center= -1.2D-01, -8.9D-01, 1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.669274 2 H s 52 2.365304 4 H s + 33 -2.088321 2 H s 31 -2.017599 2 H s + 53 -1.937627 4 H s 51 -1.812720 4 H s + 30 1.191219 2 H s 50 1.070499 4 H s + 98 0.696692 6 Li s 94 0.682152 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.210883D+00 + MO Center= 8.6D-02, 2.2D+00, 9.8D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.750835 5 Li s 123 0.752106 7 Li s + 148 0.705665 8 H s 41 0.685807 3 H s + 44 0.519290 3 H px 69 -0.520448 5 Li s + 127 -0.519342 7 Li s 46 0.512422 3 H pz + 151 -0.507214 8 H px 153 -0.499141 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.382883D+00 + MO Center= 8.5D-02, 2.2D+00, 9.6D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623808 3 H pz 153 -0.623565 8 H pz + 44 0.615003 3 H px 151 0.614616 8 H px + 49 0.401383 3 H pz 156 0.397945 8 H pz + 47 -0.395584 3 H px 154 -0.392044 8 H px + 73 -0.284249 5 Li s 131 0.282715 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.439733D+00 + MO Center= 8.6D-02, 2.2D+00, 9.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.003561 1 Li s 65 -0.867632 5 Li s + 45 -0.861275 3 H py 123 -0.863566 7 Li s + 152 -0.857354 8 H py 73 -0.816464 5 Li s + 131 -0.812521 7 Li s 42 -0.764542 3 H s + 126 -0.655575 7 Li pz 149 -0.656939 8 H s + + Vector 144 Occ=0.000000D+00 E= 3.786237D+00 + MO Center= -9.5D-03, -1.1D+00, -1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.447203 2 H s 52 -1.444804 4 H s + 65 0.621604 5 Li s 35 -0.615845 2 H py + 123 -0.613140 7 Li s 55 0.609475 4 H py + 56 0.491673 4 H pz 34 -0.482193 2 H px + 38 0.473501 2 H py 58 -0.469462 4 H py + + Vector 145 Occ=0.000000D+00 E= 3.804135D+00 + MO Center= 1.8D-02, -2.8D-01, 9.4D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.232366 6 Li s 14 1.211178 1 Li s + 102 -1.136335 6 Li s 6 -0.941772 1 Li s + 10 0.656218 1 Li s 98 -0.589780 6 Li s + 34 0.565159 2 H px 56 0.561394 4 H pz + 54 0.521274 4 H px 36 0.508059 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.821140D+00 + MO Center= 7.8D-02, 2.0D+00, 9.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.622294 3 H pz 153 0.622476 8 H pz + 44 0.613197 3 H px 151 -0.613593 8 H px + 49 0.481107 3 H pz 156 -0.481680 8 H pz + 47 -0.474338 3 H px 154 0.474613 8 H px + 34 0.194739 2 H px 56 -0.190129 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.841993D+00 + MO Center= -2.2D-02, -1.1D+00, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.383140 2 H s 52 1.385395 4 H s + 65 -1.333387 5 Li s 123 -1.331894 7 Li s + 6 -0.897707 1 Li s 35 -0.834065 2 H py + 55 -0.830784 4 H py 94 -0.713367 6 Li s + 38 0.671160 2 H py 58 0.669087 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.856850D+00 + MO Center= 1.0D-01, 1.4D+00, 4.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.713713 6 Li s 14 1.698167 1 Li s + 152 -0.799085 8 H py 45 0.772494 3 H py + 97 -0.682847 6 Li pz 95 -0.675901 6 Li px + 6 0.661969 1 Li s 94 -0.643886 6 Li s + 155 0.638904 8 H py 7 -0.632141 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.863332D+00 + MO Center= -4.1D-02, -8.9D-01, 3.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.725326 2 H pz 54 -0.713222 4 H px + 39 -0.564580 2 H pz 57 0.555236 4 H px + 34 0.515006 2 H px 56 -0.476049 4 H pz + 9 -0.430307 1 Li pz 37 -0.400431 2 H px + 7 0.384197 1 Li px 59 0.370184 4 H pz + + Vector 150 Occ=0.000000D+00 E= 3.898332D+00 + MO Center= -2.3D-03, -1.1D+00, -2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.681566 4 H py 35 0.672864 2 H py + 58 0.593956 4 H py 38 -0.586086 2 H py + 56 0.558398 4 H pz 34 -0.550474 2 H px + 59 -0.458831 4 H pz 73 0.460322 5 Li s + 67 0.457846 5 Li py 131 -0.458872 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.953887D+00 + MO Center= -1.2D-02, -1.1D+00, -4.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.705995 6 Li s 6 0.686864 1 Li s + 56 0.614468 4 H pz 34 0.609788 2 H px + 36 -0.586018 2 H pz 54 -0.568237 4 H px + 59 -0.541476 4 H pz 37 -0.537303 2 H px + 39 0.516832 2 H pz 57 0.501337 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.323532D+00 + MO Center= -7.8D-02, 6.2D-01, 6.4D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.254173 7 Li s 65 3.180460 5 Li s + 118 1.168102 7 Li s 60 -1.141432 5 Li s + 119 -0.931742 7 Li s 61 0.910366 5 Li s + 144 0.835890 7 Li dyy 141 0.825158 7 Li dxx + 146 0.828500 7 Li dzz 86 -0.817048 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.334637D+00 + MO Center= 3.7D-02, 4.5D-01, -3.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.034457 5 Li s 123 2.965538 7 Li s + 60 -1.120263 5 Li s 118 -1.094825 7 Li s + 94 0.969069 6 Li s 6 -0.918286 1 Li s + 61 0.911048 5 Li s 119 0.890387 7 Li s + 86 -0.752177 5 Li dyy 144 -0.735545 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.343304D+00 + MO Center= -1.1D-01, -1.2D+00, -1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.278601 1 Li s 94 -3.164567 6 Li s + 1 -1.137146 1 Li s 89 1.042743 6 Li s + 2 0.891163 1 Li s 65 0.873967 5 Li s + 27 -0.863193 1 Li dyy 123 0.847465 7 Li s + 24 -0.840066 1 Li dxx 29 -0.841495 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398288D+00 + MO Center= 2.2D-02, -1.4D+00, 1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124853 6 Li s 6 2.949465 1 Li s + 89 -1.149645 6 Li s 1 -1.103068 1 Li s + 90 0.930411 6 Li s 2 0.901946 1 Li s + 112 -0.820164 6 Li dxx 117 -0.820285 6 Li dzz + 115 -0.779237 6 Li dyy 24 -0.758065 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.535826D+00 + MO Center= 8.5D-02, 2.3D+00, 9.7D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.261736 6 Li s 14 1.208042 1 Li s + 42 1.140125 3 H s 149 -1.136414 8 H s + 148 -1.113812 8 H s 41 1.105787 3 H s + 47 0.911607 3 H px 154 0.914554 8 H px + 49 0.898157 3 H pz 156 0.901526 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.789894D+00 + Vector 1 Occ=1.000000D+00 E=-1.789893D+00 MO Center= -1.8D+00, 6.1D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587199 7 Li s 119 0.436386 7 Li s + 123 0.083140 7 Li s 141 -0.035754 7 Li dxx + 144 -0.035912 7 Li dyy 146 -0.035889 7 Li dzz + 73 0.031024 5 Li s 127 0.026916 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789738D+00 + Vector 2 Occ=1.000000D+00 E=-1.789736D+00 MO Center= 1.7D+00, 6.3D-01, -1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587196 5 Li s 61 0.436378 5 Li s + 65 0.083135 5 Li s 83 -0.035844 5 Li dxx + 86 -0.035966 5 Li dyy 88 -0.035826 5 Li dzz + 131 0.030956 7 Li s 69 0.026969 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.762671D+00 + Vector 3 Occ=1.000000D+00 E=-1.762658D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586693 6 Li s 90 0.433695 6 Li s + 89 0.586689 6 Li s 90 0.433694 6 Li s + 94 0.101215 6 Li s 112 -0.043568 6 Li dxx + 117 -0.043519 6 Li dzz 115 -0.042233 6 Li dyy + 98 0.029899 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761663D+00 + Vector 4 Occ=1.000000D+00 E=-1.761654D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.586743 1 Li s 2 0.433423 1 Li s + 1 0.586739 1 Li s 2 0.433422 1 Li s + 6 0.101992 1 Li s 24 -0.044609 1 Li dxx + 29 -0.044575 1 Li dzz 27 -0.042927 1 Li dyy + 10 0.030921 1 Li s 89 -0.025004 6 Li s - Vector 5 Occ=1.000000D+00 E=-4.062741D-01 + Vector 5 Occ=1.000000D+00 E=-4.062976D-01 MO Center= 8.4D-02, 2.2D+00, 9.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.245038 3 H s 148 0.242526 8 H s - 42 0.193611 3 H s 149 0.193699 8 H s - 40 0.177719 3 H s 147 0.177396 8 H s + 41 0.245036 3 H s 148 0.242523 8 H s + 42 0.193591 3 H s 149 0.193677 8 H s + 40 0.177726 3 H s 147 0.177404 8 H s + 14 -0.095972 1 Li s 73 0.092045 5 Li s + 131 0.091561 7 Li s 102 -0.081842 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.874035D-01 + Vector 6 Occ=1.000000D+00 E=-2.873979D-01 MO Center= -1.1D-02, -1.1D+00, -1.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261514 2 H s 52 0.260572 4 H s - 6 0.177809 1 Li s 94 0.177601 6 Li s - 31 0.174669 2 H s 51 0.174290 4 H s + 32 0.261530 2 H s 52 0.260589 4 H s + 6 0.177797 1 Li s 94 0.177581 6 Li s + 31 0.174674 2 H s 51 0.174295 4 H s + 65 0.130225 5 Li s 123 0.130114 7 Li s + 30 0.116847 2 H s 50 0.116622 4 H s - Vector 7 Occ=1.000000D+00 E=-2.558986D-01 + Vector 7 Occ=1.000000D+00 E=-2.558783D-01 MO Center= -5.7D-03, -1.0D+00, -1.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.308111 2 H s 52 -0.308179 4 H s - 31 0.197269 2 H s 51 -0.197569 4 H s - 65 -0.160209 5 Li s 123 0.159887 7 Li s + 32 0.308158 2 H s 52 -0.308226 4 H s + 31 0.197270 2 H s 51 -0.197570 4 H s + 65 -0.160207 5 Li s 123 0.159885 7 Li s + 30 0.127937 2 H s 50 -0.128157 4 H s + 61 0.061621 5 Li s 119 -0.061470 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.607721D-01 + Vector 8 Occ=0.000000D+00 E=-1.607695D-01 MO Center= -2.9D-01, 1.5D+00, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.510208 7 Li s 69 -0.460640 5 Li s - 123 0.343436 7 Li s 65 -0.307007 5 Li s - 125 0.177943 7 Li py 67 -0.164702 5 Li py - 131 0.160232 7 Li s 73 -0.157959 5 Li s + 127 0.509995 7 Li s 69 -0.460421 5 Li s + 123 0.343498 7 Li s 65 -0.307034 5 Li s + 125 0.177951 7 Li py 67 -0.164696 5 Li py + 131 0.163284 7 Li s 73 -0.160768 5 Li s + 124 -0.118820 7 Li px 126 0.117627 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.597431D-01 + Vector 9 Occ=0.000000D+00 E=-1.597408D-01 MO Center= 2.1D-01, 1.4D+00, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.464793 5 Li s 127 0.408389 7 Li s - 65 0.330153 5 Li s 123 0.293196 7 Li s + 69 0.464482 5 Li s 127 0.408055 7 Li s + 65 0.330204 5 Li s 123 0.293210 7 Li s + 67 0.134748 5 Li py 68 -0.121586 5 Li pz + 125 0.113887 7 Li py 66 0.111780 5 Li px + 124 -0.107834 7 Li px 126 0.102191 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.439869D-01 + Vector 10 Occ=0.000000D+00 E=-1.439823D-01 MO Center= 1.9D-01, -7.9D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -0.368229 6 Li s 43 0.363486 3 H s - 150 -0.356124 8 H s 10 0.291721 1 Li s - 102 -0.269714 6 Li s 94 -0.266912 6 Li s - 6 0.261218 1 Li s 14 0.222453 1 Li s + 98 -0.367709 6 Li s 43 0.363521 3 H s + 150 -0.356144 8 H s 10 0.291355 1 Li s + 102 -0.274904 6 Li s 94 -0.266922 6 Li s + 6 0.261218 1 Li s 14 0.227341 1 Li s + 90 0.088995 6 Li s 114 -0.088910 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.333289D-01 + Vector 11 Occ=0.000000D+00 E=-1.333305D-01 MO Center= -1.6D-01, -2.4D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.488017 6 Li s 33 -0.462085 2 H s - 53 -0.461566 4 H s 10 0.451860 1 Li s - 14 0.283952 1 Li s 102 0.257164 6 Li s - 6 0.217402 1 Li s 73 -0.208873 5 Li s - 131 -0.208312 7 Li s 94 0.188434 6 Li s + 98 0.487326 6 Li s 33 -0.462110 2 H s + 53 -0.461589 4 H s 10 0.451143 1 Li s + 14 0.286390 1 Li s 102 0.260084 6 Li s + 6 0.217527 1 Li s 73 -0.211810 5 Li s + 131 -0.211152 7 Li s 94 0.188577 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.091442D-01 + Vector 12 Occ=0.000000D+00 E=-1.091383D-01 MO Center= 5.2D-02, 1.3D-01, 7.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.224659 3 H s 150 -1.219192 8 H s - 10 -0.985134 1 Li s 98 0.979433 6 Li s - 14 -0.387159 1 Li s 102 0.292924 6 Li s - 70 -0.211853 5 Li px 130 -0.212421 7 Li pz - 128 -0.210904 7 Li px 72 -0.203553 5 Li pz + 43 1.224566 3 H s 150 -1.219166 8 H s + 10 -0.985047 1 Li s 98 0.978951 6 Li s + 14 -0.381739 1 Li s 102 0.289710 6 Li s + 70 -0.212112 5 Li px 130 -0.212681 7 Li pz + 128 -0.211042 7 Li px 72 -0.203688 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.059213D-01 + Vector 13 Occ=0.000000D+00 E=-1.059116D-01 MO Center= 7.2D-03, 2.0D-01, -6.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.370855 5 Li pz 128 -0.371176 7 Li px - 70 0.315787 5 Li px 130 -0.311029 7 Li pz + 72 0.371148 5 Li pz 128 -0.371506 7 Li px + 70 0.316083 5 Li px 130 -0.311276 7 Li pz + 99 0.128463 6 Li px 101 -0.126953 6 Li pz + 13 0.118380 1 Li pz 11 -0.117681 1 Li px + 73 0.112595 5 Li s 131 -0.111522 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.053566D-01 + Vector 14 Occ=0.000000D+00 E=-1.053402D-01 MO Center= -2.6D-02, -1.2D+00, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.336340 6 Li py 12 0.282331 1 Li py - 14 -0.266255 1 Li s 43 -0.237598 3 H s - 70 -0.220420 5 Li px 130 -0.219754 7 Li pz - 128 0.185156 7 Li px 72 0.183080 5 Li pz - 11 -0.173306 1 Li px 13 -0.171438 1 Li pz + 100 0.337577 6 Li py 12 0.283530 1 Li py + 14 -0.270313 1 Li s 43 -0.237742 3 H s + 70 -0.220271 5 Li px 130 -0.219669 7 Li pz + 128 0.184953 7 Li px 72 0.182949 5 Li pz + 11 -0.173777 1 Li px 13 -0.171882 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.534312D-02 + Vector 15 Occ=0.000000D+00 E=-9.532864D-02 MO Center= -9.3D-02, -5.5D-01, 1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.594703 2 H s 53 -0.561535 4 H s - 73 0.542906 5 Li s 129 0.526142 7 Li py - 131 -0.503363 7 Li s 71 -0.485766 5 Li py - 72 -0.365845 5 Li pz 128 0.367446 7 Li px - 130 -0.365429 7 Li pz 70 0.355974 5 Li px + 33 0.596795 2 H s 73 0.568847 5 Li s + 53 -0.563391 4 H s 129 0.527308 7 Li py + 131 -0.528641 7 Li s 71 -0.486684 5 Li py + 72 -0.366270 5 Li pz 128 0.367979 7 Li px + 130 -0.365947 7 Li pz 70 0.356392 5 Li px - Vector 16 Occ=0.000000D+00 E=-9.454484D-02 + Vector 16 Occ=0.000000D+00 E=-9.453256D-02 MO Center= 1.2D-01, 1.4D+00, -9.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.798707 1 Li s 131 -0.779892 7 Li s - 73 -0.749214 5 Li s 71 -0.623330 5 Li py - 129 -0.595713 7 Li py 53 -0.581057 4 H s - 102 0.583652 6 Li s 33 -0.547769 2 H s - 127 0.406786 7 Li s 69 0.386435 5 Li s + 14 0.800748 1 Li s 131 -0.783601 7 Li s + 73 -0.751172 5 Li s 71 -0.624878 5 Li py + 129 -0.597056 7 Li py 102 0.587372 6 Li s + 53 -0.582791 4 H s 33 -0.549222 2 H s + 127 0.405608 7 Li s 69 0.385125 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.666488D-02 - MO Center= 7.9D-02, 1.6D+00, 8.9D-02, r^2= 3.1D+01 + Vector 17 Occ=0.000000D+00 E=-7.660539D-02 + MO Center= 7.9D-02, 1.6D+00, 9.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.292978 1 Li s 73 -4.265070 5 Li s - 131 -4.266033 7 Li s 102 3.056993 6 Li s - 10 0.979914 1 Li s 98 0.893046 6 Li s - 134 0.663941 7 Li pz 74 0.648723 5 Li px - 75 0.641380 5 Li py 76 -0.632327 5 Li pz + 14 4.275205 1 Li s 73 -4.245779 5 Li s + 131 -4.247079 7 Li s 102 3.039165 6 Li s + 10 0.981719 1 Li s 98 0.895806 6 Li s + 134 0.663817 7 Li pz 74 0.648562 5 Li px + 75 0.641760 5 Li py 76 -0.632515 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.106205D-02 - MO Center= 4.7D-04, -1.0D+00, -9.6D-03, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.101502D-02 + MO Center= -8.3D-05, -1.0D+00, -1.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.351767 5 Li s 131 -1.324889 7 Li s - 101 -0.582174 6 Li pz 33 0.575262 2 H s - 53 -0.573346 4 H s 99 0.574693 6 Li px - 13 -0.567899 1 Li pz 11 0.559394 1 Li px - 72 0.491782 5 Li pz 130 0.492977 7 Li pz + 73 1.395679 5 Li s 131 -1.367980 7 Li s + 33 0.584547 2 H s 101 -0.586646 6 Li pz + 53 -0.582571 4 H s 99 0.579121 6 Li px + 13 -0.572395 1 Li pz 11 0.563815 1 Li px + 72 0.492666 5 Li pz 130 0.493649 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.607530D-02 - MO Center= 7.7D-02, 7.8D-02, 7.9D-02, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-6.599209D-02 + MO Center= 7.2D-02, 1.1D-01, 7.4D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.423096 8 H s 43 -2.181640 3 H s - 14 -1.719144 1 Li s 102 1.445694 6 Li s - 98 1.291797 6 Li s 10 -1.159019 1 Li s - 128 -0.781561 7 Li px 72 -0.765436 5 Li pz - 16 -0.752790 1 Li py 100 0.702941 6 Li py + 150 2.451173 8 H s 43 -2.210141 3 H s + 14 -1.541936 1 Li s 98 1.300216 6 Li s + 102 1.256238 6 Li s 10 -1.163708 1 Li s + 128 -0.786856 7 Li px 72 -0.770540 5 Li pz + 16 -0.728224 1 Li py 100 0.707834 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.220555D-02 - MO Center= -6.9D-02, -3.2D+00, -8.8D-02, r^2= 2.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.200079D-02 + MO Center= -6.6D-02, -3.1D+00, -8.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.990154 6 Li s 14 3.460854 1 Li s - 73 -3.153157 5 Li s 131 -3.138501 7 Li s - 33 -1.448435 2 H s 53 -1.444913 4 H s - 69 0.714310 5 Li s 127 0.715714 7 Li s - 43 -0.693548 3 H s 104 0.558112 6 Li py + 102 4.231540 6 Li s 14 3.724051 1 Li s + 73 -3.405408 5 Li s 131 -3.385184 7 Li s + 33 -1.483576 2 H s 53 -1.479883 4 H s + 69 0.736725 5 Li s 127 0.738109 7 Li s + 43 -0.701431 3 H s 104 0.621181 6 Li py - Vector 21 Occ=0.000000D+00 E=-5.993026D-02 - MO Center= 4.0D-01, -8.8D-01, 3.9D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-5.985139D-02 + MO Center= 3.5D-01, -9.6D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.214117 6 Li pz 103 1.199908 6 Li px - 101 -1.089140 6 Li pz 99 1.074430 6 Li px - 17 1.066367 1 Li pz 15 -1.048896 1 Li px - 13 0.998299 1 Li pz 11 -0.985603 1 Li px - 131 0.743254 7 Li s 73 -0.725679 5 Li s + 105 1.204677 6 Li pz 103 -1.190117 6 Li px + 101 1.104072 6 Li pz 99 -1.089065 6 Li px + 17 -1.045930 1 Li pz 15 1.029447 1 Li px + 13 -1.015973 1 Li pz 11 1.003137 1 Li px + 131 -0.805186 7 Li s 73 0.786982 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.930715D-02 - MO Center= -7.9D-03, 1.3D-01, -1.2D-02, r^2= 3.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.921791D-02 + MO Center= -1.5D-02, 9.5D-02, -1.8D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.817179 6 Li s 14 -6.364511 1 Li s - 150 3.368605 8 H s 43 -3.290472 3 H s - 103 -1.046319 6 Li px 105 -1.032402 6 Li pz - 15 -0.954276 1 Li px 17 -0.936251 1 Li pz - 73 -0.752220 5 Li s 131 -0.741571 7 Li s + 102 8.151794 6 Li s 14 -6.693084 1 Li s + 150 3.386423 8 H s 43 -3.311055 3 H s + 103 -1.115512 6 Li px 105 -1.099381 6 Li pz + 15 -1.019911 1 Li px 17 -1.001835 1 Li pz + 73 -0.755036 5 Li s 131 -0.744397 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.792491D-02 - MO Center= -4.2D-01, 2.7D+00, -3.2D-01, r^2= 5.0D+01 + Vector 23 Occ=0.000000D+00 E=-5.749461D-02 + MO Center= -3.6D-01, 2.8D+00, -2.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.337592 5 Li s 131 -1.300787 7 Li s - 15 -0.497377 1 Li px 17 0.492599 1 Li pz - 11 -0.411830 1 Li px 13 0.412449 1 Li pz - 128 0.370271 7 Li px 72 -0.363559 5 Li pz - 133 -0.359919 7 Li py 75 0.353896 5 Li py + 73 1.989712 5 Li s 131 -1.950461 7 Li s + 15 -0.516588 1 Li px 17 0.511430 1 Li pz + 11 -0.391486 1 Li px 13 0.389885 1 Li pz + 53 0.361491 4 H s 33 -0.359345 2 H s + 128 0.352622 7 Li px 127 0.347731 7 Li s - Vector 24 Occ=0.000000D+00 E=-5.673330D-02 - MO Center= 1.5D-01, -3.7D-01, 1.5D-01, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.658538D-02 + MO Center= 1.5D-01, -3.3D-01, 1.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.217265 1 Li s 102 -3.769116 6 Li s - 150 -1.561570 8 H s 43 1.551270 3 H s - 10 1.087829 1 Li s 103 1.027985 6 Li px - 15 1.009833 1 Li px 105 1.009887 6 Li pz - 17 1.001499 1 Li pz 98 -0.914849 6 Li s + 14 3.584907 1 Li s 102 -3.057744 6 Li s + 150 -1.490925 8 H s 43 1.481869 3 H s + 10 1.121185 1 Li s 98 -0.933357 6 Li s + 103 0.903740 6 Li px 15 0.893421 1 Li px + 17 0.888681 1 Li pz 105 0.888646 6 Li pz - Vector 25 Occ=0.000000D+00 E=-5.448695D-02 - MO Center= 8.9D-03, 1.7D+00, -4.8D-02, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.390166D-02 + MO Center= -5.9D-04, 1.6D+00, -5.7D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.596115 1 Li s 73 -5.620443 5 Li s - 131 -5.634137 7 Li s 102 5.386207 6 Li s - 10 1.692993 1 Li s 98 1.544240 6 Li s - 134 1.323445 7 Li pz 74 1.298241 5 Li px - 76 -1.270912 5 Li pz 132 -1.254074 7 Li px + 14 6.160729 1 Li s 131 -5.225651 7 Li s + 73 -5.196105 5 Li s 102 4.979396 6 Li s + 10 1.752146 1 Li s 98 1.599571 6 Li s + 134 1.247068 7 Li pz 74 1.221469 5 Li px + 76 -1.188520 5 Li pz 132 -1.175395 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.637416D-02 - MO Center= 2.4D-01, -2.6D+00, 2.1D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.594890D-02 + MO Center= -2.0D-01, 1.1D-01, -2.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.172467 1 Li s 131 -3.144001 7 Li s - 73 -3.111948 5 Li s 102 3.046073 6 Li s - 33 -1.502496 2 H s 53 -1.505935 4 H s - 98 1.359349 6 Li s 10 1.304341 1 Li s - 103 -1.209323 6 Li px 105 -1.207675 6 Li pz + 132 -0.814544 7 Li px 76 0.770273 5 Li pz + 131 -0.722899 7 Li s 74 0.583078 5 Li px + 134 -0.532799 7 Li pz 17 0.493929 1 Li pz + 73 0.481512 5 Li s 15 -0.414155 1 Li px + 105 -0.341824 6 Li pz 103 0.265221 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.624840D-02 - MO Center= -2.1D-01, 1.4D-01, -1.9D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.577343D-02 + MO Center= 1.8D-01, -2.6D+00, 1.7D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.833246 5 Li pz 132 -0.820190 7 Li px - 73 0.716591 5 Li s 131 -0.598309 7 Li s - 134 -0.578623 7 Li pz 74 0.556616 5 Li px - 15 -0.465015 1 Li px 17 0.403585 1 Li pz - 103 0.312326 6 Li px 105 -0.238593 6 Li pz + 14 3.164533 1 Li s 73 -2.978787 5 Li s + 131 -2.940004 7 Li s 102 2.708497 6 Li s + 33 -1.600613 2 H s 53 -1.593342 4 H s + 98 1.504402 6 Li s 10 1.423407 1 Li s + 103 -1.147186 6 Li px 15 1.113987 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.522334D-02 - MO Center= -1.7D-01, -6.7D-01, -1.7D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.465180D-02 + MO Center= -1.8D-01, -6.0D-01, -1.7D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.173830 6 Li s 73 -8.361326 5 Li s - 131 -8.294031 7 Li s 14 7.955372 1 Li s - 16 2.505866 1 Li py 104 2.514411 6 Li py - 33 -1.196378 2 H s 53 -1.187291 4 H s - 98 0.977971 6 Li s 76 -0.941689 5 Li pz + 102 9.203197 6 Li s 73 -8.443954 5 Li s + 131 -8.382631 7 Li s 14 8.088688 1 Li s + 16 2.490588 1 Li py 104 2.486032 6 Li py + 33 -1.134993 2 H s 53 -1.127095 4 H s + 98 0.971787 6 Li s 76 -0.947657 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.189829D-02 - MO Center= -5.3D-01, -1.3D+00, -5.2D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.119714D-02 + MO Center= -4.6D-01, -1.3D+00, -4.6D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.940945 6 Li s 73 -1.251750 5 Li s - 131 -1.211671 7 Li s 15 0.979486 1 Li px - 17 0.959740 1 Li pz 132 -0.952261 7 Li px - 76 -0.946637 5 Li pz 16 0.742229 1 Li py - 98 0.671901 6 Li s 74 -0.657945 5 Li px + 102 2.615606 6 Li s 73 -1.184557 5 Li s + 131 -1.141311 7 Li s 132 -0.953072 7 Li px + 76 -0.946855 5 Li pz 15 0.829352 1 Li px + 17 0.810567 1 Li pz 16 0.695981 1 Li py + 74 -0.676877 5 Li px 134 -0.664734 7 Li pz - Vector 30 Occ=0.000000D+00 E=-4.017315D-02 - MO Center= 1.9D-02, -1.9D+00, 8.7D-02, r^2= 7.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.955875D-02 + MO Center= 2.1D-02, -1.9D+00, 6.6D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.791810 5 Li s 131 -12.443156 7 Li s - 74 -2.432950 5 Li px 134 2.420611 7 Li pz - 76 2.380032 5 Li pz 132 -2.304066 7 Li px - 33 2.181069 2 H s 53 -2.160664 4 H s - 69 2.045208 5 Li s 127 -2.036346 7 Li s + 73 13.046702 5 Li s 131 -12.759331 7 Li s + 69 2.462502 5 Li s 127 -2.452234 7 Li s + 33 2.397891 2 H s 74 -2.398180 5 Li px + 134 2.393128 7 Li pz 53 -2.380021 4 H s + 76 2.334009 5 Li pz 132 -2.267486 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.932138D-02 - MO Center= 2.2D-01, 6.9D-01, 1.1D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.861284D-02 + MO Center= 2.0D-01, 7.8D-01, 1.4D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.667824 1 Li s 131 -16.229552 7 Li s - 73 -16.057061 5 Li s 102 15.004337 6 Li s - 75 3.463916 5 Li py 133 3.440908 7 Li py - 104 2.388668 6 Li py 16 2.360468 1 Li py - 134 2.214025 7 Li pz 74 2.122901 5 Li px + 14 17.398374 1 Li s 131 -15.811095 7 Li s + 73 -15.602770 5 Li s 102 14.398402 6 Li s + 75 3.396634 5 Li py 133 3.391582 7 Li py + 16 2.280199 1 Li py 104 2.287673 6 Li py + 134 2.159028 7 Li pz 74 2.070911 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.847322D-02 - MO Center= -6.8D-02, -5.1D-01, -5.1D-02, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.826338D-02 + MO Center= -5.2D-02, -4.7D-01, -5.4D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.477061 5 Li s 131 -13.481903 7 Li s - 69 4.142633 5 Li s 127 -4.141395 7 Li s - 75 -3.135654 5 Li py 133 3.129802 7 Li py - 17 2.584682 1 Li pz 15 -2.554191 1 Li px - 105 2.282688 6 Li pz 103 -2.257957 6 Li px + 73 12.161871 5 Li s 131 -12.092341 7 Li s + 69 4.023284 5 Li s 127 -4.018580 7 Li s + 75 -2.999777 5 Li py 133 2.980066 7 Li py + 17 2.376160 1 Li pz 15 -2.354281 1 Li px + 105 2.086213 6 Li pz 103 -2.055641 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.771456D-02 - MO Center= 1.0D-01, -3.7D-01, 1.0D-01, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E=-2.681775D-02 + MO Center= 8.9D-02, -4.0D-01, 9.0D-02, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -51.021898 6 Li s 14 49.895229 1 Li s - 103 7.322417 6 Li px 105 7.192782 6 Li pz - 15 7.110914 1 Li px 17 7.031078 1 Li pz - 104 -4.821977 6 Li py 16 4.263109 1 Li py - 132 2.852158 7 Li px 76 2.831534 5 Li pz + 102 -50.168446 6 Li s 14 49.192452 1 Li s + 103 7.144303 6 Li px 105 7.008844 6 Li pz + 15 6.948098 1 Li px 17 6.873395 1 Li pz + 104 -4.880205 6 Li py 16 4.365848 1 Li py + 132 2.873802 7 Li px 76 2.842499 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.482146D-02 - MO Center= 1.4D-01, 2.8D+00, 1.9D-01, r^2= 8.8D+01 + Vector 34 Occ=0.000000D+00 E=-2.340624D-02 + MO Center= 5.0D-01, -1.5D+00, 5.4D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.382229 5 Li s 131 -23.426235 7 Li s - 134 4.992874 7 Li pz 74 -4.911688 5 Li px - 76 4.198674 5 Li pz 132 -4.170346 7 Li px - 75 -3.721859 5 Li py 133 3.681882 7 Li py - 17 2.927087 1 Li pz 15 -2.873966 1 Li px + 102 -7.729484 6 Li s 14 7.392507 1 Li s + 105 5.661556 6 Li pz 73 3.950124 5 Li s + 131 -3.615751 7 Li s 17 2.779212 1 Li pz + 134 -2.533188 7 Li pz 127 2.198969 7 Li s + 75 -2.135896 5 Li py 133 2.113641 7 Li py - Vector 35 Occ=0.000000D+00 E=-2.446666D-02 - MO Center= 4.0D-02, -1.5D+00, 3.7D-02, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.340189D-02 + MO Center= 1.8D-01, -1.5D+00, 1.2D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.814017 6 Li s 14 15.430048 1 Li s - 15 4.709715 1 Li px 103 4.658476 6 Li px - 105 4.654810 6 Li pz 17 4.529460 1 Li pz - 16 -3.497101 1 Li py 104 3.269245 6 Li py - 134 -1.722002 7 Li pz 132 -1.711624 7 Li px + 102 -15.678571 6 Li s 14 15.233341 1 Li s + 103 6.056381 6 Li px 15 4.783574 1 Li px + 17 3.904723 1 Li pz 16 -3.020694 1 Li py + 104 2.799116 6 Li py 105 2.701041 6 Li pz + 74 -2.342013 5 Li px 131 2.040759 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.407592D-02 - MO Center= 5.7D-01, -1.1D+00, 5.6D-01, r^2= 7.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.312459D-02 + MO Center= 3.0D-01, 2.8D+00, 3.4D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.138905 5 Li s 131 -10.071192 7 Li s - 105 4.802709 6 Li pz 103 -4.725990 6 Li px - 75 -3.286013 5 Li py 133 3.274280 7 Li py - 69 -2.721769 5 Li s 127 2.721767 7 Li s - 132 -1.547790 7 Li px 76 1.532085 5 Li pz + 73 24.540647 5 Li s 131 -24.580723 7 Li s + 134 5.181243 7 Li pz 74 -5.109331 5 Li px + 17 4.649096 1 Li pz 15 -4.555580 1 Li px + 75 -4.487725 5 Li py 133 4.450756 7 Li py + 76 3.174023 5 Li pz 132 -3.145670 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.354126D-02 - MO Center= -8.0D-01, -6.5D-01, -7.9D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.277041D-02 + MO Center= -1.0D+00, -2.1D-01, -1.0D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.252000 1 Li pz 15 5.115679 1 Li px - 76 3.222346 5 Li pz 132 -3.235846 7 Li px - 103 -2.902034 6 Li px 105 2.868724 6 Li pz - 74 2.380655 5 Li px 134 -2.287344 7 Li pz - 73 -2.185387 5 Li s 131 2.066915 7 Li s + 131 -6.750700 7 Li s 73 6.576004 5 Li s + 76 4.543631 5 Li pz 132 -4.539000 7 Li px + 103 -4.092955 6 Li px 105 4.034858 6 Li pz + 17 -3.911017 1 Li pz 15 3.766586 1 Li px + 13 1.325710 1 Li pz 11 -1.301367 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.105917D-02 - MO Center= -1.8D-01, 1.1D+00, -1.8D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.063689D-02 + MO Center= -1.8D-01, 1.2D+00, -1.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.569993 1 Li s 73 -21.959671 5 Li s - 131 -21.855773 7 Li s 102 17.198940 6 Li s - 16 4.469240 1 Li py 104 3.830790 6 Li py - 15 3.442559 1 Li px 17 3.425197 1 Li pz - 134 3.247071 7 Li pz 74 3.205467 5 Li px + 14 25.901374 1 Li s 73 -21.152141 5 Li s + 131 -20.991290 7 Li s 102 16.152477 6 Li s + 16 4.232649 1 Li py 104 3.632849 6 Li py + 15 3.395347 1 Li px 17 3.378789 1 Li pz + 69 -3.045036 5 Li s 127 -3.039365 7 Li s - Vector 39 Occ=0.000000D+00 E=-1.950706D-02 - MO Center= -4.5D-02, -7.3D-01, -6.6D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.841798D-02 + MO Center= -3.8D-02, -9.8D-01, -7.1D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.078457 6 Li s 73 -7.202828 5 Li s - 131 -7.140142 7 Li s 10 -5.560062 1 Li s - 14 5.527741 1 Li s 98 -4.751526 6 Li s - 69 4.460082 5 Li s 127 4.429633 7 Li s - 12 -2.290338 1 Li py 100 -2.093888 6 Li py + 102 11.391179 6 Li s 73 -9.624211 5 Li s + 131 -9.513447 7 Li s 14 7.997039 1 Li s + 10 -5.495001 1 Li s 98 -4.780809 6 Li s + 69 4.132996 5 Li s 127 4.101596 7 Li s + 16 2.446240 1 Li py 104 2.342325 6 Li py - Vector 40 Occ=0.000000D+00 E=-1.347002D-02 - MO Center= 4.8D-02, -1.3D+00, 3.1D-02, r^2= 5.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.270930D-02 + MO Center= 5.2D-02, -1.2D+00, 3.3D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.498749 6 Li s 98 2.785182 6 Li s - 73 -1.645300 5 Li s 131 -1.565766 7 Li s - 100 1.419462 6 Li py 99 -1.145272 6 Li px - 101 -1.123797 6 Li pz 12 1.065915 1 Li py - 76 -0.964612 5 Li pz 132 -0.941864 7 Li px + 102 6.185237 6 Li s 98 3.063997 6 Li s + 14 -2.245242 1 Li s 73 -1.681137 5 Li s + 131 -1.588268 7 Li s 100 1.404850 6 Li py + 99 -1.260300 6 Li px 101 -1.237959 6 Li pz + 76 -1.058564 5 Li pz 132 -1.033410 7 Li px - Vector 41 Occ=0.000000D+00 E=-1.129069D-02 - MO Center= 4.8D-03, -2.9D-01, 1.4D-04, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.113519D-02 + MO Center= -4.8D-03, -2.8D-01, -9.8D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.792691 1 Li s 102 -40.681818 6 Li s - 10 10.607930 1 Li s 98 -10.354530 6 Li s - 103 5.854025 6 Li px 105 5.736957 6 Li pz - 15 5.630478 1 Li px 17 5.553452 1 Li pz - 11 3.830319 1 Li px 13 3.776641 1 Li pz + 14 40.656048 1 Li s 102 -40.469692 6 Li s + 10 10.584380 1 Li s 98 -10.272653 6 Li s + 103 5.835960 6 Li px 105 5.717572 6 Li pz + 15 5.582934 1 Li px 17 5.507130 1 Li pz + 11 3.831852 1 Li px 13 3.777721 1 Li pz - Vector 42 Occ=0.000000D+00 E=-2.577531D-03 - MO Center= -8.6D-02, -2.1D-01, -8.6D-02, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-2.132020D-03 + MO Center= -7.8D-02, -2.5D-01, -7.9D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.598888 6 Li s 98 3.944176 6 Li s - 33 -3.053627 2 H s 53 -3.053392 4 H s - 10 3.037230 1 Li s 73 -2.820387 5 Li s - 131 -2.829664 7 Li s 43 2.014704 3 H s - 150 1.385972 8 H s 99 -1.345893 6 Li px + 102 4.217101 6 Li s 98 3.944273 6 Li s + 10 3.119197 1 Li s 33 -3.109865 2 H s + 53 -3.110353 4 H s 73 -2.667203 5 Li s + 131 -2.673687 7 Li s 43 2.019375 3 H s + 150 1.398732 8 H s 99 -1.334506 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.629065D-03 - MO Center= 1.4D-01, -5.4D-01, 1.3D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.857376D-03 + MO Center= 1.5D-01, -5.4D-01, 1.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.154764 5 Li s 131 -5.102388 7 Li s - 17 1.533396 1 Li pz 15 -1.504776 1 Li px - 53 1.081607 4 H s 33 -1.075635 2 H s - 76 1.073728 5 Li pz 132 -1.058779 7 Li px - 101 0.975606 6 Li pz 99 -0.964134 6 Li px + 73 5.382131 5 Li s 131 -5.328607 7 Li s + 17 1.557269 1 Li pz 15 -1.529200 1 Li px + 33 -1.142648 2 H s 53 1.146648 4 H s + 76 1.109768 5 Li pz 132 -1.094705 7 Li px + 101 0.989407 6 Li pz 99 -0.978550 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.037506D-03 - MO Center= -2.9D-01, -4.6D-01, -2.9D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.223398D-03 + MO Center= -3.1D-01, -4.7D-01, -3.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.349391 5 Li s 131 -17.224045 7 Li s - 33 -4.462466 2 H s 53 4.459779 4 H s - 134 2.683482 7 Li pz 74 -2.654790 5 Li px - 76 2.448695 5 Li pz 132 -2.404389 7 Li px - 105 2.203338 6 Li pz 103 -2.169225 6 Li px + 73 17.066000 5 Li s 131 -16.941836 7 Li s + 33 -4.450391 2 H s 53 4.446281 4 H s + 134 2.635590 7 Li pz 74 -2.607976 5 Li px + 76 2.387948 5 Li pz 132 -2.344443 7 Li px + 105 2.188421 6 Li pz 103 -2.154719 6 Li px - Vector 45 Occ=0.000000D+00 E= 6.683390D-03 - MO Center= -1.3D-01, 1.1D+00, -1.4D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 7.123513D-03 + MO Center= -1.4D-01, 1.2D+00, -1.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.534916 1 Li s 73 -13.060217 5 Li s - 131 -13.122352 7 Li s 102 11.353732 6 Li s - 75 2.830453 5 Li py 133 2.809686 7 Li py - 43 2.640265 3 H s 150 2.090989 8 H s - 134 1.934909 7 Li pz 76 -1.910540 5 Li pz + 14 15.026792 1 Li s 73 -13.438575 5 Li s + 131 -13.489201 7 Li s 102 11.669522 6 Li s + 75 2.892653 5 Li py 133 2.869469 7 Li py + 43 2.656781 3 H s 150 2.107840 8 H s + 134 2.002184 7 Li pz 76 -1.972628 5 Li pz - Vector 46 Occ=0.000000D+00 E= 1.199013D-02 - MO Center= -9.9D-03, -2.3D-01, 1.2D-02, r^2= 3.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.212367D-02 + MO Center= -1.1D-02, -2.4D-01, 1.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.085026 1 Li s 102 9.448448 6 Li s - 73 -9.073600 5 Li s 131 -8.881197 7 Li s - 69 -8.755793 5 Li s 127 -8.791222 7 Li s - 10 3.113566 1 Li s 16 2.654565 1 Li py - 104 2.433994 6 Li py 12 1.935213 1 Li py + 14 10.726421 1 Li s 102 9.336005 6 Li s + 73 -8.839745 5 Li s 69 -8.740281 5 Li s + 127 -8.775878 7 Li s 131 -8.642653 7 Li s + 10 3.084640 1 Li s 16 2.625365 1 Li py + 104 2.417320 6 Li py 12 1.913235 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.370602D-02 - MO Center= -3.0D-02, 8.5D-01, -5.3D-03, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.395737D-02 + MO Center= -3.0D-02, 8.5D-01, -4.7D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.796533 5 Li s 127 -2.710492 7 Li s - 130 1.614992 7 Li pz 70 -1.596348 5 Li px - 72 1.588280 5 Li pz 128 -1.536707 7 Li px - 33 -1.444986 2 H s 53 1.430221 4 H s - 133 1.345298 7 Li py 75 -1.324233 5 Li py + 69 2.796077 5 Li s 127 -2.710134 7 Li s + 130 1.608151 7 Li pz 70 -1.591914 5 Li px + 72 1.582306 5 Li pz 128 -1.533906 7 Li px + 33 -1.420054 2 H s 53 1.402904 4 H s + 133 1.335957 7 Li py 75 -1.312979 5 Li py - Vector 48 Occ=0.000000D+00 E= 1.426965D-02 - MO Center= -1.1D-03, -9.3D-01, -5.0D-03, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.467710D-02 + MO Center= 1.1D-02, -9.4D-01, 7.5D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.793459 6 Li s 14 5.447095 1 Li s - 10 3.570253 1 Li s 98 -2.850014 6 Li s - 11 1.993324 1 Li px 99 1.999617 6 Li px - 13 1.968745 1 Li pz 101 1.974231 6 Li pz - 74 1.162575 5 Li px 134 1.137857 7 Li pz + 102 -5.367642 6 Li s 14 5.137915 1 Li s + 10 3.615769 1 Li s 98 -2.876805 6 Li s + 11 2.002118 1 Li px 99 2.001794 6 Li px + 13 1.975396 1 Li pz 101 1.973775 6 Li pz + 74 1.168119 5 Li px 134 1.148265 7 Li pz - Vector 49 Occ=0.000000D+00 E= 2.194165D-02 - MO Center= -2.0D-01, -3.8D-01, 1.0D-01, r^2= 4.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.216195D-02 + MO Center= -2.2D-01, -3.8D-01, 1.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.554059 7 Li s 73 24.903333 5 Li s - 133 4.126726 7 Li py 75 -3.906547 5 Li py - 134 3.781081 7 Li pz 17 3.731045 1 Li pz - 15 -3.536763 1 Li px 132 -3.554132 7 Li px - 74 -3.507462 5 Li px 127 3.466527 7 Li s + 131 -26.952734 7 Li s 73 25.103967 5 Li s + 133 4.191221 7 Li py 75 -3.938951 5 Li py + 134 3.839780 7 Li pz 17 3.780963 1 Li pz + 132 -3.608607 7 Li px 15 -3.573113 1 Li px + 74 -3.541554 5 Li px 103 -3.484853 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.221650D-02 - MO Center= 9.8D-02, -1.3D+00, -2.4D-01, r^2= 3.1D+01 + Vector 50 Occ=0.000000D+00 E= 2.240320D-02 + MO Center= 1.1D-01, -1.4D+00, -2.6D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.779002 5 Li s 102 -14.525995 6 Li s - 14 -12.451008 1 Li s 131 11.543345 7 Li s - 98 6.067469 6 Li s 53 -5.349162 4 H s - 33 -5.094704 2 H s 10 4.428043 1 Li s - 75 -2.325776 5 Li py 104 -2.260080 6 Li py + 73 15.085457 5 Li s 102 -14.644624 6 Li s + 14 -12.532969 1 Li s 131 11.444986 7 Li s + 98 6.014236 6 Li s 53 -5.344345 4 H s + 33 -5.060744 2 H s 10 4.358515 1 Li s + 75 -2.385395 5 Li py 104 -2.265703 6 Li py - Vector 51 Occ=0.000000D+00 E= 2.964914D-02 - MO Center= -9.4D-02, -2.8D-01, -9.4D-02, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.976967D-02 + MO Center= -9.1D-02, -2.6D-01, -9.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.533127 1 Li s 102 -29.353297 6 Li s - 10 -7.496920 1 Li s 98 7.319269 6 Li s - 15 4.937789 1 Li px 17 4.854870 1 Li pz - 103 4.643225 6 Li px 105 4.562125 6 Li pz - 43 4.053335 3 H s 150 -3.753783 8 H s + 14 32.628551 1 Li s 102 -29.416624 6 Li s + 10 -7.447020 1 Li s 98 7.272423 6 Li s + 15 4.951028 1 Li px 17 4.867475 1 Li pz + 103 4.656143 6 Li px 105 4.574346 6 Li pz + 43 4.078804 3 H s 150 -3.774898 8 H s - Vector 52 Occ=0.000000D+00 E= 4.015435D-02 - MO Center= 1.5D-01, -1.4D+00, 1.5D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 4.022491D-02 + MO Center= 1.5D-01, -1.4D+00, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.465940 6 Li s 73 -10.681628 5 Li s - 131 -10.691976 7 Li s 69 8.251793 5 Li s - 127 8.241966 7 Li s 98 -7.025929 6 Li s - 10 -6.352619 1 Li s 14 5.820376 1 Li s - 33 -3.814726 2 H s 53 -3.800453 4 H s + 102 16.545211 6 Li s 73 -10.854244 5 Li s + 131 -10.863331 7 Li s 69 8.249948 5 Li s + 127 8.240327 7 Li s 98 -7.019148 6 Li s + 10 -6.389702 1 Li s 14 6.091060 1 Li s + 33 -3.807445 2 H s 53 -3.793053 4 H s - Vector 53 Occ=0.000000D+00 E= 4.358563D-02 - MO Center= -2.4D-01, 7.9D-01, -2.3D-01, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 4.368807D-02 + MO Center= -2.4D-01, 7.8D-01, -2.2D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.687496 1 Li s 102 -30.175874 6 Li s - 10 -6.510959 1 Li s 43 -4.817329 3 H s - 15 4.600438 1 Li px 17 4.553690 1 Li pz - 103 4.208391 6 Li px 150 4.159473 8 H s - 105 4.126445 6 Li pz 98 4.080468 6 Li s + 14 34.014230 1 Li s 102 -30.580776 6 Li s + 10 -6.495843 1 Li s 43 -4.801649 3 H s + 15 4.649183 1 Li px 17 4.601673 1 Li pz + 103 4.267318 6 Li px 105 4.184050 6 Li pz + 150 4.161296 8 H s 98 4.130852 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.550571D-02 - MO Center= 3.1D-01, -3.4D-01, 3.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.564482D-02 + MO Center= 3.1D-01, -3.4D-01, 3.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.281537 6 Li pz 103 2.198238 6 Li px - 101 1.996745 6 Li pz 99 -1.971807 6 Li px - 15 -1.667726 1 Li px 17 1.650424 1 Li pz - 128 -1.525462 7 Li px 72 1.498461 5 Li pz - 132 1.460600 7 Li px 76 -1.439068 5 Li pz + 105 -2.312276 6 Li pz 103 2.227507 6 Li px + 101 2.000822 6 Li pz 99 -1.975734 6 Li px + 15 -1.676959 1 Li px 17 1.659009 1 Li pz + 128 -1.527947 7 Li px 72 1.500827 5 Li pz + 132 1.481867 7 Li px 76 -1.460259 5 Li pz - Vector 55 Occ=0.000000D+00 E= 4.979475D-02 + Vector 55 Occ=0.000000D+00 E= 4.995712D-02 MO Center= -2.3D-02, -1.1D+00, -3.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.003583 6 Li s 14 -5.592346 1 Li s - 12 -2.486644 1 Li py 100 2.439366 6 Li py - 103 -1.978821 6 Li px 10 -1.944171 1 Li s - 105 -1.928854 6 Li pz 150 -1.913656 8 H s - 43 1.876368 3 H s 15 -1.815963 1 Li px + 102 7.086179 6 Li s 14 -5.674239 1 Li s + 12 -2.488415 1 Li py 100 2.442792 6 Li py + 103 -2.007384 6 Li px 105 -1.956236 6 Li pz + 10 -1.935343 1 Li s 150 -1.891078 8 H s + 43 1.854923 3 H s 15 -1.844366 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.258680D-02 + Vector 56 Occ=0.000000D+00 E= 5.265035D-02 MO Center= -3.9D-01, -9.6D-01, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.962214 7 Li s 69 4.924760 5 Li s - 73 -3.536956 5 Li s 131 3.477959 7 Li s - 13 1.980354 1 Li pz 71 -1.946718 5 Li py - 11 -1.931198 1 Li px 129 1.935378 7 Li py - 17 -1.545253 1 Li pz 15 1.537294 1 Li px + 127 -4.970927 7 Li s 69 4.933828 5 Li s + 73 -3.676792 5 Li s 131 3.615521 7 Li s + 13 1.984051 1 Li pz 71 -1.948348 5 Li py + 11 -1.934723 1 Li px 129 1.936947 7 Li py + 17 -1.576084 1 Li pz 15 1.567863 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.895610D-02 - MO Center= -4.5D-02, -3.3D-01, 1.6D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 6.913621D-02 + MO Center= -4.7D-02, -3.2D-01, 1.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.705010 5 Li s 131 -9.493548 7 Li s - 53 4.025798 4 H s 33 -3.865623 2 H s - 127 3.465366 7 Li s 69 -2.964155 5 Li s - 134 1.925033 7 Li pz 74 -1.887126 5 Li px - 76 1.868424 5 Li pz 132 -1.835827 7 Li px + 73 9.847645 5 Li s 131 -9.627926 7 Li s + 53 4.033159 4 H s 33 -3.863274 2 H s + 127 3.488785 7 Li s 69 -2.954198 5 Li s + 134 1.954062 7 Li pz 74 -1.914198 5 Li px + 76 1.896115 5 Li pz 132 -1.862847 7 Li px - Vector 58 Occ=0.000000D+00 E= 7.040865D-02 - MO Center= -4.0D-03, -5.3D-01, -7.6D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.049811D-02 + MO Center= -1.8D-03, -5.4D-01, -7.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.862932 6 Li s 102 6.219751 6 Li s - 69 -5.869975 5 Li s 127 -5.545368 7 Li s - 10 3.453560 1 Li s 43 2.561446 3 H s - 100 2.528606 6 Li py 131 -2.320873 7 Li s - 12 2.193217 1 Li py 14 -2.158275 1 Li s + 98 6.892053 6 Li s 102 6.235886 6 Li s + 69 -5.883594 5 Li s 127 -5.540224 7 Li s + 10 3.437500 1 Li s 43 2.565987 3 H s + 100 2.534721 6 Li py 131 -2.319555 7 Li s + 14 -2.246063 1 Li s 12 2.194195 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.265300D-02 + Vector 59 Occ=0.000000D+00 E= 7.270497D-02 MO Center= -1.3D-01, -5.0D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.299519 1 Li s 102 -16.305934 6 Li s - 10 10.268911 1 Li s 98 -7.280382 6 Li s - 11 3.374955 1 Li px 13 3.331601 1 Li pz - 99 2.721916 6 Li px 101 2.691362 6 Li pz - 103 2.174290 6 Li px 15 2.156333 1 Li px + 14 16.311604 1 Li s 102 -16.308067 6 Li s + 10 10.280183 1 Li s 98 -7.268686 6 Li s + 11 3.378412 1 Li px 13 3.335515 1 Li pz + 99 2.722299 6 Li px 101 2.692425 6 Li pz + 103 2.170489 6 Li px 15 2.154436 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.744234D-02 - MO Center= 7.7D-02, -3.7D-01, 6.7D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 7.754576D-02 + MO Center= 7.6D-02, -3.7D-01, 6.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.910563 1 Li s 33 6.649821 2 H s - 53 6.644548 4 H s 73 -6.142851 5 Li s - 131 -6.130307 7 Li s 102 4.031198 6 Li s - 98 -3.642516 6 Li s 69 -2.985690 5 Li s - 127 -2.979597 7 Li s 71 1.748807 5 Li py + 14 8.902315 1 Li s 33 6.653143 2 H s + 53 6.647723 4 H s 73 -6.169931 5 Li s + 131 -6.157402 7 Li s 102 4.097358 6 Li s + 98 -3.629693 6 Li s 69 -2.996518 5 Li s + 127 -2.990426 7 Li s 71 1.750870 5 Li py - Vector 61 Occ=0.000000D+00 E= 1.315916D-01 + Vector 61 Occ=0.000000D+00 E= 1.316376D-01 MO Center= -2.9D-02, -3.4D-01, -2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.416313 5 Li s 127 1.416168 7 Li s - 94 -0.906153 6 Li s 6 -0.892832 1 Li s - 65 -0.881307 5 Li s 85 -0.881340 5 Li dxz - 123 -0.885312 7 Li s 143 -0.880949 7 Li dxz - 32 0.785981 2 H s 52 0.789211 4 H s + 69 1.419081 5 Li s 127 1.418887 7 Li s + 94 -0.906947 6 Li s 6 -0.893476 1 Li s + 65 -0.882347 5 Li s 123 -0.886363 7 Li s + 85 -0.881215 5 Li dxz 143 -0.880805 7 Li dxz + 32 0.786130 2 H s 52 0.789372 4 H s - Vector 62 Occ=0.000000D+00 E= 1.375250D-01 + Vector 62 Occ=0.000000D+00 E= 1.375306D-01 MO Center= 7.9D-02, 3.2D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.477598 2 H s 53 -1.473447 4 H s - 142 -0.963964 7 Li dxy 87 0.958683 5 Li dyz - 84 0.423201 5 Li dxy 145 -0.406405 7 Li dyz - 97 -0.313914 6 Li pz 95 0.305567 6 Li px - 143 0.301019 7 Li dxz 88 0.289022 5 Li dzz + 33 1.477344 2 H s 53 -1.473203 4 H s + 142 -0.964045 7 Li dxy 87 0.958749 5 Li dyz + 84 0.423525 5 Li dxy 145 -0.406732 7 Li dyz + 97 -0.313944 6 Li pz 95 0.305585 6 Li px + 143 0.300948 7 Li dxz 88 0.288979 5 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.435522D-01 - MO Center= -7.5D-02, -2.2D-01, -1.5D-02, r^2= 1.1D+01 + Vector 63 Occ=0.000000D+00 E= 1.435758D-01 + MO Center= -7.6D-02, -2.2D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.190897 1 Li s 102 -2.089314 6 Li s - 150 -1.311569 8 H s 43 1.140539 3 H s - 10 0.938365 1 Li s 149 -0.730946 8 H s - 98 -0.663803 6 Li s 42 0.652270 3 H s - 145 0.575881 7 Li dyz 142 0.562883 7 Li dxy + 14 2.191484 1 Li s 102 -2.087568 6 Li s + 150 -1.312050 8 H s 43 1.140757 3 H s + 10 0.937916 1 Li s 149 -0.731577 8 H s + 98 -0.663763 6 Li s 42 0.652779 3 H s + 145 0.576202 7 Li dyz 142 0.562774 7 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.452894D-01 + Vector 64 Occ=0.000000D+00 E= 1.452946D-01 MO Center= -1.1D-01, 1.3D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.077223 2 H s 53 -3.044595 4 H s - 84 -0.869350 5 Li dxy 145 0.843383 7 Li dyz - 144 -0.553782 7 Li dyy 86 0.544703 5 Li dyy - 85 -0.522924 5 Li dxz 143 0.513383 7 Li dxz - 7 0.454429 1 Li px 9 -0.455815 1 Li pz + 33 3.078578 2 H s 53 -3.045703 4 H s + 84 -0.869605 5 Li dxy 145 0.843181 7 Li dyz + 144 -0.553710 7 Li dyy 86 0.544605 5 Li dyy + 85 -0.523247 5 Li dxz 143 0.513752 7 Li dxz + 7 0.454649 1 Li px 9 -0.455935 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.580626D-01 + Vector 65 Occ=0.000000D+00 E= 1.580609D-01 MO Center= -4.1D-02, -5.6D-01, -4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -0.529293 6 Li dyz 9 -0.519990 1 Li pz - 113 0.521598 6 Li dxy 7 0.510460 1 Li px - 28 0.507498 1 Li dyz 25 -0.495544 1 Li dxy - 83 -0.440986 5 Li dxx 146 0.442785 7 Li dzz - 97 0.425724 6 Li pz 95 -0.421625 6 Li px + 116 -0.529264 6 Li dyz 9 -0.519749 1 Li pz + 113 0.521567 6 Li dxy 7 0.510234 1 Li px + 28 0.507483 1 Li dyz 25 -0.495527 1 Li dxy + 83 -0.441087 5 Li dxx 146 0.442884 7 Li dzz + 97 0.425671 6 Li pz 95 -0.421580 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.753660D-01 + Vector 66 Occ=0.000000D+00 E= 1.753996D-01 MO Center= -1.8D-02, -4.0D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.305081 5 Li s 127 3.309402 7 Li s - 10 -2.519510 1 Li s 98 -2.040801 6 Li s - 33 -1.571938 2 H s 53 -1.568207 4 H s - 12 -1.246145 1 Li py 100 -1.183750 6 Li py - 14 -1.074097 1 Li s 131 0.851761 7 Li s + 69 3.306026 5 Li s 127 3.310334 7 Li s + 10 -2.518440 1 Li s 98 -2.040452 6 Li s + 33 -1.572748 2 H s 53 -1.568970 4 H s + 12 -1.246529 1 Li py 100 -1.184257 6 Li py + 14 -1.078657 1 Li s 131 0.855331 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.801355D-01 + Vector 67 Occ=0.000000D+00 E= 1.801339D-01 MO Center= 2.5D-02, 3.0D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.730217 5 Li s 131 -1.711875 7 Li s - 86 -0.769508 5 Li dyy 144 0.768052 7 Li dyy - 145 0.715129 7 Li dyz 84 -0.695705 5 Li dxy - 52 0.690247 4 H s 32 -0.684949 2 H s - 87 0.588136 5 Li dyz 142 -0.585598 7 Li dxy + 73 1.731549 5 Li s 131 -1.713165 7 Li s + 86 -0.769323 5 Li dyy 144 0.767868 7 Li dyy + 145 0.715020 7 Li dyz 84 -0.695593 5 Li dxy + 52 0.690318 4 H s 32 -0.685013 2 H s + 87 0.588062 5 Li dyz 142 -0.585509 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.050010D-01 + Vector 68 Occ=0.000000D+00 E= 2.050296D-01 MO Center= -4.2D-02, 8.7D-02, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.423412 2 H s 53 -2.400739 4 H s - 127 1.814632 7 Li s 69 -1.764018 5 Li s - 73 -1.681770 5 Li s 131 1.631300 7 Li s - 143 -1.297123 7 Li dxz 85 1.285842 5 Li dxz - 130 -1.027789 7 Li pz 70 0.996349 5 Li px + 33 2.425073 2 H s 53 -2.402368 4 H s + 127 1.814890 7 Li s 69 -1.764182 5 Li s + 73 -1.672657 5 Li s 131 1.621910 7 Li s + 143 -1.297123 7 Li dxz 85 1.285832 5 Li dxz + 130 -1.028270 7 Li pz 70 0.996796 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.158673D-01 - MO Center= 9.1D-02, -9.8D-01, 6.3D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.159082D-01 + MO Center= 9.2D-02, -9.8D-01, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.523574 1 Li s 98 3.272742 6 Li s - 69 -2.505468 5 Li s 127 -2.473473 7 Li s - 32 -2.176441 2 H s 52 -2.180105 4 H s - 14 -1.691875 1 Li s 131 1.320982 7 Li s - 73 1.254952 5 Li s 100 1.005359 6 Li py + 10 3.526088 1 Li s 98 3.275167 6 Li s + 69 -2.510528 5 Li s 127 -2.478573 7 Li s + 32 -2.175198 2 H s 52 -2.178926 4 H s + 14 -1.702064 1 Li s 131 1.332119 7 Li s + 73 1.266421 5 Li s 100 1.006660 6 Li py - Vector 70 Occ=0.000000D+00 E= 2.185541D-01 + Vector 70 Occ=0.000000D+00 E= 2.185629D-01 MO Center= -1.6D-01, -1.1D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.879814 1 Li dxx 29 -0.874614 1 Li dzz - 112 0.780358 6 Li dxx 117 -0.780595 6 Li dzz - 28 0.426920 1 Li dyz 25 -0.422299 1 Li dxy - 13 -0.338887 1 Li pz 146 -0.333878 7 Li dzz - 83 0.328300 5 Li dxx 113 0.320943 6 Li dxy + 24 0.879787 1 Li dxx 29 -0.874587 1 Li dzz + 112 0.780457 6 Li dxx 117 -0.780686 6 Li dzz + 28 0.426722 1 Li dyz 25 -0.422215 1 Li dxy + 13 -0.339050 1 Li pz 146 -0.333810 7 Li dzz + 83 0.328234 5 Li dxx 113 0.321025 6 Li dxy - Vector 71 Occ=0.000000D+00 E= 2.230263D-01 + Vector 71 Occ=0.000000D+00 E= 2.230341D-01 MO Center= -1.2D-01, -7.2D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.956090 6 Li s 14 -3.224251 1 Li s - 95 1.475189 6 Li px 97 1.450504 6 Li pz - 7 1.315159 1 Li px 9 1.292126 1 Li pz - 98 -1.042083 6 Li s 94 -0.966288 6 Li s - 6 0.818436 1 Li s 112 -0.710482 6 Li dxx + 102 3.958100 6 Li s 14 -3.222647 1 Li s + 95 1.474825 6 Li px 97 1.450135 6 Li pz + 7 1.314926 1 Li px 9 1.291887 1 Li pz + 98 -1.048341 6 Li s 94 -0.965196 6 Li s + 6 0.817688 1 Li s 112 -0.710965 6 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.255570D-01 - MO Center= 5.5D-03, -2.8D-01, -2.5D-03, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.255580D-01 + MO Center= 5.6D-03, -2.8D-01, -2.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.183625 2 H s 53 4.162810 4 H s - 14 2.830862 1 Li s 98 -2.264055 6 Li s - 32 2.223510 2 H s 52 2.224215 4 H s - 73 -2.121870 5 Li s 131 -2.115500 7 Li s - 10 -2.020113 1 Li s 102 1.805808 6 Li s + 33 4.186108 2 H s 53 4.165298 4 H s + 14 2.833912 1 Li s 98 -2.267857 6 Li s + 32 2.225268 2 H s 52 2.225945 4 H s + 73 -2.125117 5 Li s 131 -2.118759 7 Li s + 10 -2.023430 1 Li s 102 1.809796 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.303240D-01 - MO Center= -1.3D-02, -4.8D-01, -1.9D-02, r^2= 1.2D+01 + Vector 73 Occ=0.000000D+00 E= 2.303224D-01 + MO Center= -1.4D-02, -4.8D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.701326 1 Li s 98 -2.385929 6 Li s - 142 -0.782864 7 Li dxy 11 0.769118 1 Li px - 87 -0.768689 5 Li dyz 13 0.758262 1 Li pz - 99 0.759316 6 Li px 101 0.747431 6 Li pz - 43 -0.739591 3 H s 150 0.723012 8 H s + 10 2.703358 1 Li s 98 -2.383119 6 Li s + 142 -0.781329 7 Li dxy 11 0.770819 1 Li px + 87 -0.767158 5 Li dyz 13 0.759942 1 Li pz + 99 0.759921 6 Li px 101 0.748033 6 Li pz + 43 -0.740105 3 H s 150 0.723664 8 H s - Vector 74 Occ=0.000000D+00 E= 2.541516D-01 + Vector 74 Occ=0.000000D+00 E= 2.541727D-01 MO Center= -1.1D-01, -4.6D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.119629 2 H s 53 2.100537 4 H s - 14 1.383740 1 Li s 10 -1.259893 1 Li s - 98 -1.115086 6 Li s 73 -1.011322 5 Li s - 131 -0.976742 7 Li s 102 0.795327 6 Li s - 26 0.778492 1 Li dxz 145 0.775204 7 Li dyz + 33 2.121011 2 H s 53 2.101818 4 H s + 14 1.383944 1 Li s 10 -1.256684 1 Li s + 98 -1.113236 6 Li s 73 -1.012246 5 Li s + 131 -0.977562 7 Li s 102 0.797389 6 Li s + 26 0.778145 1 Li dxz 145 0.774880 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.863161D-01 - MO Center= 4.2D-02, -6.1D-01, 1.6D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.863377D-01 + MO Center= 4.1D-02, -6.1D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.419988 7 Li s 73 5.177189 5 Li s - 127 3.942560 7 Li s 69 -3.679737 5 Li s - 32 -3.409809 2 H s 52 3.116492 4 H s - 123 2.420947 7 Li s 125 -2.260237 7 Li py - 65 -2.241751 5 Li s 67 2.107484 5 Li py + 131 -5.428304 7 Li s 73 5.181511 5 Li s + 127 3.945979 7 Li s 69 -3.680013 5 Li s + 32 -3.407167 2 H s 52 3.110541 4 H s + 123 2.418980 7 Li s 125 -2.258849 7 Li py + 65 -2.237767 5 Li s 67 2.104201 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.873248D-01 - MO Center= 1.6D-01, -4.9D-02, 4.2D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.873379D-01 + MO Center= 1.6D-01, -5.0D-02, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.472916 1 Li s 73 -3.344644 5 Li s - 52 -3.294268 4 H s 69 3.279658 5 Li s - 32 -2.979525 2 H s 127 2.950322 7 Li s - 131 -2.845760 7 Li s 98 -2.423141 6 Li s - 102 2.159349 6 Li s 65 2.106429 5 Li s + 14 3.484157 1 Li s 73 -3.358101 5 Li s + 52 -3.296896 4 H s 69 3.281962 5 Li s + 32 -2.979251 2 H s 127 2.948589 7 Li s + 131 -2.853208 7 Li s 98 -2.422312 6 Li s + 102 2.168961 6 Li s 65 2.107063 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.060911D-01 + Vector 77 Occ=0.000000D+00 E= 3.060901D-01 MO Center= -1.0D-01, -4.1D-01, -8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.920379 1 Li s 98 -5.524589 6 Li s - 14 -2.588304 1 Li s 25 1.301984 1 Li dxy - 28 1.292826 1 Li dyz 7 1.228272 1 Li px - 11 1.225498 1 Li px 13 1.220546 1 Li pz - 94 -1.221551 6 Li s 9 1.213561 1 Li pz + 10 5.920299 1 Li s 98 -5.524858 6 Li s + 14 -2.591215 1 Li s 25 1.301842 1 Li dxy + 28 1.292692 1 Li dyz 7 1.227479 1 Li px + 11 1.225669 1 Li px 13 1.220740 1 Li pz + 94 -1.220879 6 Li s 9 1.212814 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.093540D-01 - MO Center= 8.5D-02, -3.2D-02, 1.2D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.093664D-01 + MO Center= 8.5D-02, -3.0D-02, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.340198 7 Li s 73 4.272387 5 Li s - 32 -3.350233 2 H s 52 3.324090 4 H s - 123 1.835563 7 Li s 65 -1.793908 5 Li s - 125 -1.500983 7 Li py 67 1.481072 5 Li py - 112 1.045763 6 Li dxx 117 -1.047020 6 Li dzz + 131 -4.349015 7 Li s 73 4.281116 5 Li s + 32 -3.356982 2 H s 52 3.330834 4 H s + 123 1.840085 7 Li s 65 -1.798402 5 Li s + 125 -1.504359 7 Li py 67 1.484454 5 Li py + 112 1.046726 6 Li dxx 117 -1.047994 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.205502D-01 - MO Center= -2.4D-02, 1.2D+00, -2.1D-03, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.205690D-01 + MO Center= -2.4D-02, 1.2D+00, -1.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.611272 5 Li s 131 3.532162 7 Li s - 102 -3.333572 6 Li s 14 -3.267593 1 Li s - 43 -1.328154 3 H s 42 1.310280 3 H s - 149 1.288743 8 H s 10 -1.255016 1 Li s - 150 -1.160466 8 H s 65 -0.916931 5 Li s + 73 3.614668 5 Li s 131 3.535595 7 Li s + 102 -3.334697 6 Li s 14 -3.273086 1 Li s + 43 -1.329730 3 H s 42 1.310922 3 H s + 149 1.289514 8 H s 10 -1.254153 1 Li s + 150 -1.161534 8 H s 65 -0.917401 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.220837D-01 + Vector 80 Occ=0.000000D+00 E= 3.220728D-01 MO Center= -2.5D-01, -7.6D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.290391 1 Li dxy 28 -1.264273 1 Li dyz - 116 0.892593 6 Li dyz 84 -0.881018 5 Li dxy - 113 -0.843461 6 Li dxy 145 0.832616 7 Li dyz - 29 -0.755242 1 Li dzz 11 0.743936 1 Li px - 13 -0.711985 1 Li pz 24 0.694239 1 Li dxx + 25 1.290292 1 Li dxy 28 -1.263816 1 Li dyz + 116 0.892952 6 Li dyz 84 -0.881078 5 Li dxy + 113 -0.843540 6 Li dxy 145 0.832303 7 Li dyz + 29 -0.755696 1 Li dzz 11 0.744272 1 Li px + 13 -0.711809 1 Li pz 24 0.693415 1 Li dxx - Vector 81 Occ=0.000000D+00 E= 3.349726D-01 + Vector 81 Occ=0.000000D+00 E= 3.349931D-01 MO Center= 5.3D-02, -8.8D-01, 4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.302823 6 Li s 14 14.186794 1 Li s - 10 -3.696893 1 Li s 98 3.435133 6 Li s - 26 -2.660023 1 Li dxz 114 2.631422 6 Li dxz - 95 -2.617156 6 Li px 97 -2.568861 6 Li pz - 7 -2.538270 1 Li px 9 -2.498158 1 Li pz + 102 -15.314272 6 Li s 14 14.196120 1 Li s + 10 -3.695807 1 Li s 98 3.433682 6 Li s + 26 -2.660068 1 Li dxz 114 2.631547 6 Li dxz + 95 -2.616149 6 Li px 97 -2.567860 6 Li pz + 7 -2.537278 1 Li px 9 -2.497152 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.389575D-01 + Vector 82 Occ=0.000000D+00 E= 3.389784D-01 MO Center= -7.9D-02, 1.8D+00, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.460070 1 Li s 69 -3.993410 5 Li s - 127 -3.995766 7 Li s 73 -3.496765 5 Li s - 131 -3.462519 7 Li s 43 2.368627 3 H s - 65 -2.367974 5 Li s 123 -2.375194 7 Li s - 98 2.161916 6 Li s 150 1.852265 8 H s + 14 6.468062 1 Li s 69 -3.993875 5 Li s + 127 -3.996203 7 Li s 73 -3.502749 5 Li s + 131 -3.468467 7 Li s 43 2.369524 3 H s + 65 -2.368069 5 Li s 123 -2.375262 7 Li s + 98 2.161895 6 Li s 150 1.853091 8 H s - Vector 83 Occ=0.000000D+00 E= 3.463170D-01 + Vector 83 Occ=0.000000D+00 E= 3.463386D-01 MO Center= 3.7D-02, 2.1D-01, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.383112 5 Li s 131 -5.396911 7 Li s - 32 2.903276 2 H s 52 -2.889121 4 H s - 86 1.818975 5 Li dyy 144 -1.817708 7 Li dyy - 33 1.643321 2 H s 53 -1.611941 4 H s - 65 -1.587948 5 Li s 123 1.577303 7 Li s + 73 5.390435 5 Li s 131 -5.404236 7 Li s + 32 2.903018 2 H s 52 -2.888831 4 H s + 86 1.818910 5 Li dyy 144 -1.817679 7 Li dyy + 33 1.645602 2 H s 53 -1.614143 4 H s + 65 -1.588268 5 Li s 123 1.577629 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.651158D-01 + Vector 84 Occ=0.000000D+00 E= 3.651444D-01 MO Center= 3.4D-01, -1.2D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.919598 6 Li s 14 -12.566180 1 Li s - 94 -1.697531 6 Li s 103 -1.694749 6 Li px - 105 -1.655645 6 Li pz 15 -1.538811 1 Li px - 17 -1.516513 1 Li pz 104 1.490570 6 Li py - 95 1.132863 6 Li px 16 -1.125004 1 Li py + 102 13.942459 6 Li s 14 -12.584864 1 Li s + 94 -1.700515 6 Li s 103 -1.697086 6 Li px + 105 -1.657904 6 Li pz 15 -1.540813 1 Li px + 17 -1.518478 1 Li pz 104 1.493608 6 Li py + 95 1.134533 6 Li px 16 -1.127166 1 Li py - Vector 85 Occ=0.000000D+00 E= 3.702923D-01 - MO Center= -4.4D-01, -1.5D+00, -4.3D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.703112D-01 + MO Center= -4.4D-01, -1.5D+00, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.193876 1 Li s 73 -5.345972 5 Li s - 131 -5.337538 7 Li s 10 -3.879350 1 Li s - 6 -3.371481 1 Li s 98 -3.292249 6 Li s - 102 3.190002 6 Li s 69 3.167332 5 Li s - 127 3.165559 7 Li s 94 -2.936479 6 Li s + 14 8.205364 1 Li s 73 -5.351715 5 Li s + 131 -5.343567 7 Li s 10 -3.878937 1 Li s + 6 -3.371917 1 Li s 98 -3.291838 6 Li s + 102 3.190346 6 Li s 69 3.166832 5 Li s + 127 3.165130 7 Li s 94 -2.935913 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.731040D-01 + Vector 86 Occ=0.000000D+00 E= 3.731448D-01 MO Center= -9.0D-02, 7.8D-02, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.155286 5 Li s 131 -6.119384 7 Li s - 123 1.700286 7 Li s 65 -1.680097 5 Li s - 127 1.382069 7 Li s 69 -1.351760 5 Li s - 75 -1.170887 5 Li py 133 1.159372 7 Li py - 17 0.919646 1 Li pz 15 -0.905971 1 Li px + 73 6.162530 5 Li s 131 -6.126227 7 Li s + 123 1.699296 7 Li s 65 -1.679124 5 Li s + 127 1.382376 7 Li s 69 -1.352257 5 Li s + 75 -1.172879 5 Li py 133 1.161297 7 Li py + 17 0.920786 1 Li pz 15 -0.907156 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.784828D-01 + Vector 87 Occ=0.000000D+00 E= 3.785246D-01 MO Center= 3.3D-02, -1.2D-02, -7.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.661182 5 Li s 127 1.633019 7 Li s - 102 -1.343483 6 Li s 14 -1.320234 1 Li s - 65 1.319582 5 Li s 123 1.285824 7 Li s - 131 1.284386 7 Li s 73 1.199239 5 Li s - 98 -1.176129 6 Li s 32 1.154901 2 H s + 69 1.661276 5 Li s 127 1.633113 7 Li s + 102 -1.352325 6 Li s 14 -1.324693 1 Li s + 65 1.319758 5 Li s 123 1.286041 7 Li s + 131 1.290652 7 Li s 73 1.205542 5 Li s + 98 -1.175664 6 Li s 32 1.156223 2 H s - Vector 88 Occ=0.000000D+00 E= 3.793543D-01 + Vector 88 Occ=0.000000D+00 E= 3.793763D-01 MO Center= 2.0D-02, 6.0D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.064301 5 Li px 126 -1.054703 7 Li pz - 124 -0.922975 7 Li px 68 0.897831 5 Li pz - 70 -0.683037 5 Li px 130 0.680360 7 Li pz - 131 -0.676341 7 Li s 62 -0.654672 5 Li px - 73 0.647397 5 Li s 122 0.642185 7 Li pz + 66 1.064031 5 Li px 126 -1.054424 7 Li pz + 124 -0.922859 7 Li px 68 0.897715 5 Li pz + 70 -0.683157 5 Li px 130 0.680490 7 Li pz + 131 -0.677564 7 Li s 62 -0.654714 5 Li px + 73 0.648239 5 Li s 122 0.642172 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.858413D-01 + Vector 89 Occ=0.000000D+00 E= 3.858576D-01 MO Center= -1.2D-03, -1.1D+00, -3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.489016 1 Li s 10 2.347767 1 Li s - 94 -2.342955 6 Li s 98 -2.126674 6 Li s - 14 2.047588 1 Li s 24 -1.641515 1 Li dxx - 29 -1.636601 1 Li dzz 102 -1.617875 6 Li s - 27 -1.517332 1 Li dyy 112 1.523301 6 Li dxx + 6 2.489144 1 Li s 10 2.348371 1 Li s + 94 -2.342677 6 Li s 98 -2.126123 6 Li s + 14 2.046949 1 Li s 24 -1.641552 1 Li dxx + 29 -1.636643 1 Li dzz 102 -1.614012 6 Li s + 27 -1.517474 1 Li dyy 112 1.523036 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.050564D-01 + Vector 90 Occ=0.000000D+00 E= 4.050874D-01 MO Center= -4.6D-02, -1.2D+00, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.399771 2 H s 52 -4.387860 4 H s - 131 -3.009436 7 Li s 73 2.993629 5 Li s - 97 -2.246344 6 Li pz 95 2.199684 6 Li px - 9 -2.102293 1 Li pz 7 2.054480 1 Li px - 53 1.123660 4 H s 33 -1.089918 2 H s + 32 4.396984 2 H s 52 -4.385116 4 H s + 131 -3.014216 7 Li s 73 2.998266 5 Li s + 97 -2.245917 6 Li pz 95 2.199202 6 Li px + 9 -2.102019 1 Li pz 7 2.054170 1 Li px + 53 1.121836 4 H s 33 -1.088046 2 H s - Vector 91 Occ=0.000000D+00 E= 4.207675D-01 + Vector 91 Occ=0.000000D+00 E= 4.208186D-01 MO Center= -5.9D-02, -5.4D-01, -6.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.743740 4 H s 32 1.703248 2 H s - 14 -1.461971 1 Li s 102 -1.465328 6 Li s - 131 1.395458 7 Li s 73 1.376765 5 Li s - 8 1.315387 1 Li py 96 1.139608 6 Li py - 126 0.769403 7 Li pz 66 0.763358 5 Li px + 52 1.738590 4 H s 32 1.698240 2 H s + 14 -1.461734 1 Li s 102 -1.468554 6 Li s + 131 1.397039 7 Li s 73 1.378378 5 Li s + 8 1.315028 1 Li py 96 1.139685 6 Li py + 126 0.768318 7 Li pz 66 0.762314 5 Li px - Vector 92 Occ=0.000000D+00 E= 4.299457D-01 - MO Center= 1.1D-01, -4.0D-01, 9.6D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.299631D-01 + MO Center= 1.1D-01, -4.0D-01, 9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.899078 6 Li s 26 1.815477 1 Li dxz - 8 -1.488548 1 Li py 114 -1.392969 6 Li dxz - 96 1.325210 6 Li py 52 -1.310116 4 H s - 32 -1.271760 2 H s 14 1.214414 1 Li s - 66 -1.170883 5 Li px 95 1.157770 6 Li px + 102 -1.904102 6 Li s 26 1.814398 1 Li dxz + 8 -1.488038 1 Li py 114 -1.390988 6 Li dxz + 96 1.323280 6 Li py 52 -1.313224 4 H s + 32 -1.274680 2 H s 14 1.212171 1 Li s + 66 -1.171081 5 Li px 95 1.156613 6 Li px - Vector 93 Occ=0.000000D+00 E= 4.344369D-01 + Vector 93 Occ=0.000000D+00 E= 4.344511D-01 MO Center= -1.5D-01, -1.8D-01, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.104604 4 H s 32 2.063921 2 H s - 114 -1.448319 6 Li dxz 123 1.395190 7 Li s - 65 1.386634 5 Li s 67 1.386160 5 Li py - 86 -1.391080 5 Li dyy 125 1.374268 7 Li py - 144 -1.379520 7 Li dyy 42 -1.168584 3 H s + 52 2.103404 4 H s 32 2.062648 2 H s + 114 -1.450021 6 Li dxz 123 1.395142 7 Li s + 65 1.386583 5 Li s 67 1.385131 5 Li py + 86 -1.390560 5 Li dyy 125 1.373224 7 Li py + 144 -1.378992 7 Li dyy 42 -1.170303 3 H s - Vector 94 Occ=0.000000D+00 E= 4.631201D-01 + Vector 94 Occ=0.000000D+00 E= 4.631227D-01 MO Center= 1.1D-01, -1.0D+00, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.058230 2 H s 52 -2.829882 4 H s - 33 -2.782044 2 H s 53 2.497870 4 H s - 67 -1.894401 5 Li py 125 1.839784 7 Li py - 86 1.540918 5 Li dyy 144 -1.500530 7 Li dyy - 127 1.480023 7 Li s 69 -1.353823 5 Li s + 32 3.061998 2 H s 52 -2.834360 4 H s + 33 -2.781807 2 H s 53 2.499023 4 H s + 67 -1.894137 5 Li py 125 1.839879 7 Li py + 86 1.541240 5 Li dyy 144 -1.501132 7 Li dyy + 127 1.480108 7 Li s 69 -1.354628 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.676016D-01 + Vector 95 Occ=0.000000D+00 E= 4.676102D-01 MO Center= 2.2D-02, -1.0D+00, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.039614 4 H s 33 4.884994 2 H s - 52 -3.461537 4 H s 32 -3.324931 2 H s - 69 -2.484400 5 Li s 127 -2.403077 7 Li s - 98 -1.531768 6 Li s 14 1.345403 1 Li s - 51 1.292542 4 H s 102 1.268355 6 Li s + 53 5.039626 4 H s 33 4.885682 2 H s + 52 -3.464197 4 H s 32 -3.328214 2 H s + 69 -2.483258 5 Li s 127 -2.402330 7 Li s + 98 -1.533385 6 Li s 14 1.346705 1 Li s + 51 1.292563 4 H s 102 1.271125 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.728562D-01 + Vector 96 Occ=0.000000D+00 E= 4.728460D-01 MO Center= -2.3D-01, -1.1D+00, -2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.218534 1 Li pz 7 2.170534 1 Li px - 97 1.644425 6 Li pz 95 -1.617919 6 Li px - 28 -1.258963 1 Li dyz 25 1.241080 1 Li dxy - 66 1.221255 5 Li px 126 -1.224969 7 Li pz - 84 -1.014822 5 Li dxy 145 1.011309 7 Li dyz + 9 -2.217765 1 Li pz 7 2.169751 1 Li px + 97 1.644266 6 Li pz 95 -1.617715 6 Li px + 28 -1.258671 1 Li dyz 25 1.240767 1 Li dxy + 66 1.220952 5 Li px 126 -1.224713 7 Li pz + 84 -1.014552 5 Li dxy 145 1.011105 7 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.941378D-01 - MO Center= 6.9D-02, 1.9D+00, 7.9D-02, r^2= 6.8D+00 + Vector 97 Occ=0.000000D+00 E= 4.941853D-01 + MO Center= 6.9D-02, 1.9D+00, 8.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.835568 6 Li s 42 3.786288 3 H s - 149 -3.711837 8 H s 43 -3.296843 3 H s - 14 3.249561 1 Li s 150 3.139445 8 H s - 95 1.160198 6 Li px 97 1.145274 6 Li pz - 41 -1.117787 3 H s 7 1.102736 1 Li px + 102 -3.842467 6 Li s 42 3.787695 3 H s + 149 -3.713288 8 H s 43 -3.298427 3 H s + 14 3.255195 1 Li s 150 3.140917 8 H s + 95 1.158493 6 Li px 97 1.143577 6 Li pz + 41 -1.118018 3 H s 7 1.101060 1 Li px - Vector 98 Occ=0.000000D+00 E= 5.263677D-01 - MO Center= -2.2D-02, 2.3D-02, -2.1D-02, r^2= 1.0D+01 + Vector 98 Occ=0.000000D+00 E= 5.263820D-01 + MO Center= -2.2D-02, 2.2D-02, -2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.568359 6 Li s 14 10.367474 1 Li s - 95 -3.442321 6 Li px 7 -3.412867 1 Li px - 97 -3.372798 6 Li pz 9 -3.349854 1 Li pz - 112 3.008014 6 Li dxx 24 -2.967395 1 Li dxx - 117 2.968818 6 Li dzz 29 -2.931816 1 Li dzz + 102 -10.572149 6 Li s 14 10.372259 1 Li s + 95 -3.442847 6 Li px 7 -3.413481 1 Li px + 97 -3.373256 6 Li pz 9 -3.350399 1 Li pz + 112 3.008131 6 Li dxx 24 -2.967602 1 Li dxx + 117 2.968908 6 Li dzz 29 -2.931997 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.412241D-01 + MO Center= -3.1D-02, 1.2D-01, -3.1D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.558094 5 Li s 131 -3.536292 7 Li s + 33 -2.139667 2 H s 53 2.123033 4 H s + 65 1.827202 5 Li s 123 -1.826204 7 Li s + 67 1.665399 5 Li py 125 -1.637603 7 Li py + 86 -1.389135 5 Li dyy 144 1.366319 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.361769D-01 + MO Center= 5.8D-03, -2.6D-01, 4.9D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.274173 6 Li s 6 3.221420 1 Li s + 33 2.031276 2 H s 53 2.019382 4 H s + 102 1.784252 6 Li s 112 -1.699114 6 Li dxx + 117 -1.701094 6 Li dzz 24 -1.635167 1 Li dxx + 29 -1.638510 1 Li dzz 14 1.525313 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.796017D-01 + MO Center= 2.8D-02, 1.1D+00, 3.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.635609 2 H s 123 -1.630996 7 Li s + 52 -1.618104 4 H s 65 1.619067 5 Li s + 73 1.170972 5 Li s 131 -1.166286 7 Li s + 88 -0.954612 5 Li dzz 141 0.950742 7 Li dxx + 146 0.884111 7 Li dzz 83 -0.875142 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.479088D-01 + MO Center= 1.5D-02, -4.9D-01, 2.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.732064 4 H s 32 2.717627 2 H s + 65 -1.412620 5 Li s 123 1.407852 7 Li s + 73 -0.931618 5 Li s 131 0.896993 7 Li s + 88 0.843304 5 Li dzz 141 -0.823702 7 Li dxx + 83 0.804784 5 Li dxx 146 -0.800245 7 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.668392D-01 + MO Center= -3.5D-02, 6.6D-01, -5.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.502473 1 Li s 102 2.340050 6 Li s + 73 -2.055644 5 Li s 131 -2.049871 7 Li s + 8 -1.862150 1 Li py 27 -1.837138 1 Li dyy + 14 1.769777 1 Li s 126 -1.773056 7 Li pz + 66 -1.718033 5 Li px 68 1.621388 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.706578D-01 + MO Center= -2.6D-02, -1.0D+00, -7.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.951949 1 Li dxx 7 0.921711 1 Li px + 112 0.886597 6 Li dxx 9 -0.867450 1 Li pz + 29 -0.848667 1 Li dzz 95 -0.807757 6 Li px + 117 -0.805630 6 Li dzz 97 0.767659 6 Li pz + 57 0.637694 4 H px 37 -0.634000 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.773013D-01 + MO Center= 4.1D-02, -7.1D-01, 4.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.251849 1 Li s 102 -3.283415 6 Li s + 94 2.304442 6 Li s 7 -1.485240 1 Li px + 9 -1.468667 1 Li pz 95 -1.005137 6 Li px + 98 -1.009439 6 Li s 97 -0.990433 6 Li pz + 43 -0.951452 3 H s 10 0.934960 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.111041D-01 + MO Center= 4.8D-02, 1.5D+00, 6.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.152826 1 Li s 73 -1.833203 5 Li s + 131 -1.812172 7 Li s 123 -1.801487 7 Li s + 65 -1.780755 5 Li s 42 -1.526730 3 H s + 149 -1.526306 8 H s 88 1.309516 5 Li dzz + 141 1.294258 7 Li dxx 146 1.276087 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.454753D-01 + MO Center= 7.5D-02, 2.0D+00, 8.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.834460 8 H pz 49 -0.824609 3 H pz + 154 -0.822321 8 H px 47 0.812863 3 H px + 97 0.487195 6 Li pz 95 -0.481354 6 Li px + 7 0.439197 1 Li px 9 -0.440208 1 Li pz + 124 -0.398304 7 Li px 66 0.390860 5 Li px + + Vector 108 Occ=0.000000D+00 E= 8.633222D-01 + MO Center= -1.7D-01, -4.8D-01, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.343786 2 H s 52 -3.187690 4 H s + 123 -2.781300 7 Li s 65 2.476901 5 Li s + 125 1.297803 7 Li py 67 -1.150433 5 Li py + 142 1.026542 7 Li dxy 53 0.984113 4 H s + 145 -0.958661 7 Li dyz 33 -0.919932 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.640755D-01 + MO Center= 2.0D-01, 1.0D+00, -9.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.588940 6 Li s 14 -2.641931 1 Li s + 95 1.412161 6 Li px 97 1.374360 6 Li pz + 65 1.162707 5 Li s 7 0.992122 1 Li px + 9 0.975967 1 Li pz 48 0.972743 3 H py + 96 -0.903440 6 Li py 155 -0.892533 8 H py + + Vector 110 Occ=0.000000D+00 E= 8.732123D-01 + MO Center= 5.2D-03, -2.7D-02, -9.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.027532 5 Li s 14 1.887138 1 Li s + 123 1.871298 7 Li s 102 -1.793810 6 Li s + 6 -0.842052 1 Li s 7 -0.822726 1 Li px + 9 -0.809402 1 Li pz 88 -0.740752 5 Li dzz + 141 -0.700190 7 Li dxx 83 -0.678946 5 Li dxx + + Vector 111 Occ=0.000000D+00 E= 8.953657D-01 + MO Center= 1.9D-02, -3.0D-01, 3.7D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.171878 4 H s 32 3.150275 2 H s + 65 -1.069497 5 Li s 123 -1.029596 7 Li s + 53 -1.001836 4 H s 33 -0.995276 2 H s + 69 0.950708 5 Li s 127 0.955283 7 Li s + 94 -0.927047 6 Li s 14 -0.793143 1 Li s + + Vector 112 Occ=0.000000D+00 E= 1.101355D+00 + MO Center= -5.3D-02, 3.6D-01, -1.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.942760 5 Li dxy 139 -0.939825 7 Li dyz + 136 -0.881745 7 Li dxy 81 0.856360 5 Li dyz + 84 -0.643905 5 Li dxy 145 0.638675 7 Li dyz + 142 0.578052 7 Li dxy 87 -0.562314 5 Li dyz + 9 -0.372051 1 Li pz 7 0.364675 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.114324D+00 + MO Center= -3.2D-02, 3.7D-01, -4.9D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.218701 6 Li s 10 1.182361 1 Li s + 78 0.947698 5 Li dxy 139 0.928746 7 Li dyz + 81 0.880968 5 Li dyz 136 0.884691 7 Li dxy + 150 0.624257 8 H s 84 -0.617868 5 Li dxy + 145 -0.601986 7 Li dyz 43 -0.564982 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.118865D+00 + MO Center= 7.3D-02, 3.3D-01, 8.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.732207 7 Li dxx 82 0.725184 5 Li dzz + 97 -0.594802 6 Li pz 95 0.589391 6 Li px + 142 -0.521776 7 Li dxy 87 0.514973 5 Li dyz + 33 0.489701 2 H s 53 -0.483601 4 H s + 116 -0.480027 6 Li dyz 141 0.478081 7 Li dxx + + Vector 115 Occ=0.000000D+00 E= 1.121861D+00 + MO Center= -1.9D-01, 3.5D-01, -1.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.959662 2 H s 65 -0.950639 5 Li s + 53 -0.931575 4 H s 123 0.930572 7 Li s + 145 0.754990 7 Li dyz 84 -0.749594 5 Li dxy + 140 -0.682114 7 Li dzz 77 0.676971 5 Li dxx + 9 -0.661195 1 Li pz 7 0.648337 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.130508D+00 + MO Center= 4.8D-02, -2.1D-01, 3.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.224843 6 Li s 10 2.188951 1 Li s + 6 1.244962 1 Li s 94 -1.180587 6 Li s + 14 0.902891 1 Li s 107 -0.627600 6 Li dxy + 110 -0.622051 6 Li dyz 41 0.612501 3 H s + 148 -0.589006 8 H s 99 0.582111 6 Li px + + Vector 117 Occ=0.000000D+00 E= 1.138111D+00 + MO Center= -1.4D-01, 2.7D-01, -1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.584039 6 Li s 10 -1.432462 1 Li s + 73 -1.432831 5 Li s 131 -1.386145 7 Li s + 14 1.336611 1 Li s 33 1.306142 2 H s + 53 1.299434 4 H s 6 -0.738407 1 Li s + 137 -0.734287 7 Li dxz 79 -0.714509 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.145385D+00 + MO Center= 6.2D-03, -2.6D-01, -1.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.082117 5 Li s 123 -2.070164 7 Li s + 69 1.666856 5 Li s 127 -1.663159 7 Li s + 131 1.533625 7 Li s 73 -1.502100 5 Li s + 79 1.001142 5 Li dxz 137 -0.993604 7 Li dxz + 53 -0.959692 4 H s 33 0.934722 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.157717D+00 + MO Center= 5.0D-02, -4.7D-01, 4.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.215533 1 Li s 69 -2.033418 5 Li s + 127 -2.030327 7 Li s 98 2.015467 6 Li s + 73 1.168751 5 Li s 102 -1.168625 6 Li s + 131 1.164863 7 Li s 14 -1.149523 1 Li s + 6 1.025459 1 Li s 79 -0.917824 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.163353D+00 + MO Center= -2.1D-02, -1.1D+00, -3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.473402 6 Li s 6 -3.083913 1 Li s + 98 1.673430 6 Li s 115 -1.463875 6 Li dyy + 27 1.389210 1 Li dyy 26 -1.169639 1 Li dxz + 114 1.053545 6 Li dxz 10 -0.993562 1 Li s + 20 0.991905 1 Li dxz 106 -0.851215 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.178700D+00 + MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.953132 6 Li dyz 107 0.927693 6 Li dxy + 22 0.846939 1 Li dyz 116 0.824273 6 Li dyz + 19 -0.806262 1 Li dxy 28 -0.806889 1 Li dyz + 113 -0.804108 6 Li dxy 25 0.779097 1 Li dxy + 7 0.593069 1 Li px 9 -0.595027 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.181063D+00 + MO Center= -1.8D-01, -8.6D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.691142 5 Li s 127 1.695926 7 Li s + 123 1.638651 7 Li s 65 1.623736 5 Li s + 33 -1.460951 2 H s 53 -1.406925 4 H s + 94 -1.039860 6 Li s 6 -0.772673 1 Li s + 109 0.693297 6 Li dyy 21 0.660462 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.192938D+00 + MO Center= -2.6D-01, -2.8D-01, -2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.200637 4 H s 33 1.153921 2 H s + 79 -0.855421 5 Li dxz 137 0.852131 7 Li dxz + 85 0.794625 5 Li dxz 143 -0.796547 7 Li dxz + 19 0.642696 1 Li dxy 22 -0.632438 1 Li dyz + 65 0.461898 5 Li s 131 0.463241 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.198633D+00 + MO Center= -9.5D-03, -1.1D+00, -2.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.110537 1 Li s 94 -1.677044 6 Li s + 14 -1.287968 1 Li s 102 1.259669 6 Li s + 10 1.138430 1 Li s 108 1.111638 6 Li dxz + 98 -1.063797 6 Li s 114 -1.019903 6 Li dxz + 20 -0.989358 1 Li dxz 26 0.958314 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.218053D+00 + MO Center= 2.1D-01, -5.8D-01, 2.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.382679 1 Li s 102 -2.034467 6 Li s + 94 1.808766 6 Li s 107 0.891371 6 Li dxy + 110 0.870126 6 Li dyz 6 -0.820810 1 Li s + 113 -0.768765 6 Li dxy 116 -0.753874 6 Li dyz + 25 -0.736825 1 Li dxy 28 -0.722204 1 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.227529D+00 + MO Center= -1.8D-01, -4.4D-01, -1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.894127 7 Li s 65 1.865876 5 Li s + 6 1.510865 1 Li s 94 1.174992 6 Li s + 32 1.107338 2 H s 52 1.097294 4 H s + 27 -0.857272 1 Li dyy 102 0.839829 6 Li s + 115 -0.842404 6 Li dyy 33 -0.808475 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.261669D+00 + MO Center= 1.2D-01, -9.1D-01, 1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.946525 5 Li s 123 -0.882655 7 Li s + 110 0.634293 6 Li dyz 107 -0.619631 6 Li dxy + 23 -0.501599 1 Li dzz 83 -0.498887 5 Li dxx + 18 0.490170 1 Li dxx 106 0.478571 6 Li dxx + 146 0.480671 7 Li dzz 111 -0.476767 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.280303D+00 + MO Center= -4.6D-02, -8.7D-01, -5.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.991522 7 Li s 65 2.951705 5 Li s + 94 1.642249 6 Li s 6 1.383483 1 Li s + 20 1.116228 1 Li dxz 108 1.009060 6 Li dxz + 10 -0.995752 1 Li s 14 0.937139 1 Li s + 98 -0.907432 6 Li s 69 0.887256 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.288721D+00 + MO Center= -2.6D-01, -5.5D-01, -2.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.497582 5 Li s 123 -3.485931 7 Li s + 88 -1.428925 5 Li dzz 141 1.432035 7 Li dxx + 83 -1.377640 5 Li dxx 146 1.380183 7 Li dzz + 86 -1.316509 5 Li dyy 144 1.313408 7 Li dyy + 80 -0.870495 5 Li dyy 138 0.864416 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.307873D+00 + MO Center= 1.1D-01, -7.4D-01, 1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.806791 5 Li s 131 -0.781444 7 Li s + 65 -0.714157 5 Li s 123 0.663992 7 Li s + 106 -0.591252 6 Li dxx 111 0.593834 6 Li dzz + 18 0.455718 1 Li dxx 23 -0.454642 1 Li dzz + 33 -0.446001 2 H s 53 0.448034 4 H s + + Vector 131 Occ=0.000000D+00 E= 1.313445D+00 + MO Center= 1.2D-01, 2.0D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.408370 3 H s 148 -5.424897 8 H s + 154 2.616372 8 H px 47 2.597333 3 H px + 156 2.580178 8 H pz 49 2.559199 3 H pz + 102 -2.299151 6 Li s 42 1.694690 3 H s + 14 1.664519 1 Li s 149 -1.500026 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.333573D+00 + MO Center= -4.7D-02, -2.4D-01, -5.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.930847 1 Li s 6 -1.567765 1 Li s + 73 -1.458946 5 Li s 131 -1.452162 7 Li s + 41 1.339213 3 H s 148 -1.219633 8 H s + 8 -1.156106 1 Li py 94 -1.094098 6 Li s + 68 1.077507 5 Li pz 126 -1.064449 7 Li pz + + Vector 133 Occ=0.000000D+00 E= 1.461954D+00 + MO Center= -9.8D-02, -9.1D-02, -7.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.170428 7 Li s 65 13.069850 5 Li s + 6 10.197825 1 Li s 94 8.861660 6 Li s + 141 -4.414171 7 Li dxx 144 -4.420367 7 Li dyy + 146 -4.412014 7 Li dzz 83 -4.372480 5 Li dxx + 86 -4.390285 5 Li dyy 88 -4.386060 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.485588D+00 + MO Center= -3.3D-02, 6.9D-01, -3.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.798779 5 Li s 123 -16.756706 7 Li s + 86 -5.691703 5 Li dyy 144 5.670679 7 Li dyy + 83 -5.606296 5 Li dxx 88 -5.616795 5 Li dzz + 141 5.597523 7 Li dxx 146 5.602697 7 Li dzz + 61 -2.877326 5 Li s 119 2.870007 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.550620D+00 + MO Center= 5.3D-01, -8.7D-01, 5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.798235 6 Li s 65 -9.490773 5 Li s + 123 -9.432420 7 Li s 6 9.357532 1 Li s + 112 -6.622113 6 Li dxx 115 -6.592975 6 Li dyy + 117 -6.614659 6 Li dzz 88 3.595382 5 Li dzz + 141 3.564937 7 Li dxx 83 3.536826 5 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.561171D+00 + MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.800484 1 Li s 94 -12.356605 6 Li s + 24 -7.272263 1 Li dxx 29 -7.256912 1 Li dzz + 27 -6.797986 1 Li dyy 112 4.588293 6 Li dxx + 117 4.571244 6 Li dzz 115 4.076990 6 Li dyy + 2 -3.515876 1 Li s 21 -3.470584 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.289329D+00 + MO Center= 7.9D-02, 2.1D+00, 9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.874412 1 Li s 73 -1.712516 5 Li s + 131 -1.706502 7 Li s 148 1.584284 8 H s + 41 1.508208 3 H s 102 1.420181 6 Li s + 42 -1.312541 3 H s 149 -1.269956 8 H s + 69 -1.203979 5 Li s 127 -1.203108 7 Li s + + Vector 138 Occ=0.000000D+00 E= 2.320929D+00 + MO Center= 8.7D-02, 2.3D+00, 9.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.550459 3 H s 148 -3.543484 8 H s + 102 2.649282 6 Li s 14 -2.321946 1 Li s + 42 -2.126348 3 H s 149 2.085606 8 H s + 43 1.735366 3 H s 150 -1.661299 8 H s + 40 -1.117861 3 H s 147 1.116841 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.363037D+00 + MO Center= 2.5D-02, -1.1D+00, -5.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.892629 4 H s 32 2.820543 2 H s + 51 1.992305 4 H s 31 -1.932763 2 H s + 53 1.493843 4 H s 33 -1.426536 2 H s + 50 -1.179404 4 H s 30 1.143967 2 H s + 131 -0.815563 7 Li s 73 0.802945 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.366732D+00 + MO Center= -4.0D-02, -8.8D-01, 2.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.555580 2 H s 52 2.461027 4 H s + 33 -2.035902 2 H s 53 -1.990498 4 H s + 31 -1.943402 2 H s 51 -1.881491 4 H s + 30 1.148989 2 H s 50 1.112708 4 H s + 98 0.705306 6 Li s 94 0.649535 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.156304D+00 + MO Center= 8.6D-02, 2.3D+00, 9.8D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.676299 8 H s 41 0.672479 3 H s + 65 0.613430 5 Li s 123 0.615339 7 Li s + 44 0.530200 3 H px 151 -0.527138 8 H px + 46 0.522691 3 H pz 153 -0.519254 8 H pz + 42 -0.484109 3 H s 149 -0.476001 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.683484D+00 + MO Center= 8.0D-02, 2.1D+00, 9.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.609135 3 H pz 153 -0.608435 8 H pz + 44 0.600514 3 H px 151 0.599965 8 H px + 32 -0.443523 2 H s 52 0.438778 4 H s + 49 0.372872 3 H pz 47 -0.367358 3 H px + 156 0.368760 8 H pz 154 -0.363555 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.723229D+00 + MO Center= 1.0D-01, 1.8D+00, 1.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.220462 5 Li s 123 1.220672 7 Li s + 152 0.873432 8 H py 14 -0.790161 1 Li s + 45 0.761191 3 H py 73 0.700519 5 Li s + 131 0.691057 7 Li s 88 -0.676934 5 Li dzz + 146 -0.669464 7 Li dzz 83 -0.662907 5 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.778833D+00 + MO Center= -3.1D-02, -5.9D-01, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.307820 2 H s 52 -1.311861 4 H s + 35 -0.552511 2 H py 65 0.554381 5 Li s + 55 0.551407 4 H py 123 -0.531507 7 Li s + 54 -0.452756 4 H px 36 0.448085 2 H pz + 56 0.425654 4 H pz 38 0.422343 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.782289D+00 + MO Center= -3.8D-03, 4.5D-01, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.244149 6 Li s 6 -1.090731 1 Li s + 14 0.898710 1 Li s 45 -0.709192 3 H py + 102 -0.677424 6 Li s 98 -0.639598 6 Li s + 10 0.566689 1 Li s 48 0.538299 3 H py + 152 0.513114 8 H py 56 0.464948 4 H pz + + Vector 146 Occ=0.000000D+00 E= 3.784343D+00 + MO Center= 1.1D-01, 1.8D+00, 1.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 -0.639278 8 H pz 151 0.630215 8 H px + 46 0.556428 3 H pz 44 -0.547828 3 H px + 156 0.489634 8 H pz 154 -0.482412 8 H px + 52 -0.462410 4 H s 32 0.460031 2 H s + 49 -0.434262 3 H pz 47 0.428268 3 H px + + Vector 147 Occ=0.000000D+00 E= 3.826426D+00 + MO Center= 3.6D-02, 6.4D-01, 9.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.974515 1 Li s 102 -1.948965 6 Li s + 7 -0.750794 1 Li px 9 -0.730219 1 Li pz + 45 0.687160 3 H py 95 -0.683181 6 Li px + 97 -0.677215 6 Li pz 152 -0.639175 8 H py + 112 0.601944 6 Li dxx 117 0.598978 6 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.844347D+00 + MO Center= 3.7D-02, -7.2D-01, 7.4D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.379895 2 H s 52 1.380007 4 H s + 65 -1.051520 5 Li s 123 -1.041053 7 Li s + 6 -0.950907 1 Li s 55 -0.792721 4 H py + 35 -0.781002 2 H py 58 0.643742 4 H py + 38 0.633387 2 H py 94 -0.624425 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845726D+00 + MO Center= -3.4D-02, -1.0D+00, 2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.730129 4 H px 36 0.700299 2 H pz + 57 0.567616 4 H px 34 0.562055 2 H px + 39 -0.544120 2 H pz 56 -0.499664 4 H pz + 37 -0.435674 2 H px 7 0.396630 1 Li px + 9 -0.398323 1 Li pz 59 0.387027 4 H pz + + Vector 150 Occ=0.000000D+00 E= 3.882464D+00 + MO Center= -3.6D-03, -1.1D+00, -2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.703053 4 H py 35 0.695052 2 H py + 58 0.608845 4 H py 38 -0.601573 2 H py + 56 0.529869 4 H pz 34 -0.522035 2 H px + 67 0.477840 5 Li py 125 -0.470457 7 Li py + 73 0.451331 5 Li s 131 -0.450910 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.935601D+00 + MO Center= -1.2D-02, -1.1D+00, -4.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.665947 6 Li s 6 0.628508 1 Li s + 56 0.609397 4 H pz 34 0.604449 2 H px + 36 -0.581643 2 H pz 54 -0.564045 4 H px + 59 -0.536236 4 H pz 37 -0.531877 2 H px + 39 0.512321 2 H pz 57 0.496976 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.310369D+00 + MO Center= -7.6D-02, 6.2D-01, 4.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.155827 7 Li s 65 3.087996 5 Li s + 118 1.170072 7 Li s 60 -1.144761 5 Li s + 119 -0.946200 7 Li s 61 0.925648 5 Li s + 144 0.804051 7 Li dyy 73 0.793482 5 Li s + 141 0.793350 7 Li dxx 146 0.796562 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.321792D+00 + MO Center= 4.4D-02, 4.1D-01, -1.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.894444 5 Li s 123 2.832414 7 Li s + 60 -1.107790 5 Li s 94 1.082596 6 Li s + 118 -1.084037 7 Li s 6 -0.998731 1 Li s + 61 0.915036 5 Li s 119 0.895443 7 Li s + 86 -0.705902 5 Li dyy 144 -0.691222 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.329417D+00 + MO Center= -8.4D-02, -1.2D+00, -9.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.131267 1 Li s 94 -3.077587 6 Li s + 1 -1.115085 1 Li s 89 1.047329 6 Li s + 65 0.963970 5 Li s 123 0.936738 7 Li s + 2 0.884451 1 Li s 27 -0.822184 1 Li dyy + 90 -0.816763 6 Li s 24 -0.797638 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.382971D+00 + MO Center= -1.3D-02, -1.4D+00, -1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.975897 6 Li s 6 2.934720 1 Li s + 89 -1.135926 6 Li s 1 -1.124796 1 Li s + 2 0.928990 1 Li s 90 0.933535 6 Li s + 112 -0.774234 6 Li dxx 117 -0.774332 6 Li dzz + 24 -0.746801 1 Li dxx 29 -0.746640 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.949747D+00 + MO Center= 8.5D-02, 2.3D+00, 9.8D-02, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.466355 8 H s 41 1.458663 3 H s + 47 0.937382 3 H px 154 0.939620 8 H px + 102 -0.928274 6 Li s 49 0.923633 3 H pz + 156 0.926120 8 H pz 14 0.902390 1 Li s + 42 0.860676 3 H s 149 -0.857929 8 H s alpha - beta orbital overlaps @@ -52793,37 +82770,37 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 19 17 18 20 - overlap 0.714 0.968 0.687 0.880 0.981 0.946 0.628 0.741 0.872 0.850 + overlap 0.714 0.968 0.688 0.880 0.981 0.946 0.622 0.740 0.873 0.850 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 22 24 27 26 21 25 28 29 32 - overlap 0.818 0.714 0.758 0.946 0.668 0.884 0.757 0.889 0.818 0.727 + beta 23 22 24 26 27 21 25 28 29 32 + overlap 0.827 0.715 0.757 0.946 0.671 0.895 0.764 0.877 0.813 0.673 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 33 35 37 34 36 38 39 41 - overlap 0.827 0.968 0.884 0.835 0.614 0.739 0.795 0.897 0.754 0.688 + beta 30 31 33 35 37 36 34 38 39 39 + overlap 0.765 0.970 0.895 0.757 0.768 0.802 0.722 0.914 0.690 0.640 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 48 47 46 49 50 - overlap 0.781 0.901 0.735 0.750 0.948 0.925 0.895 0.944 0.921 0.970 + overlap 0.770 0.901 0.749 0.764 0.950 0.926 0.897 0.944 0.920 0.969 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 55 54 56 55 52 57 58 59 60 - overlap 0.694 0.712 0.979 0.942 0.573 0.890 0.924 0.897 0.841 0.913 + overlap 0.698 0.713 0.979 0.942 0.573 0.891 0.925 0.897 0.841 0.914 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.960 0.819 0.933 0.881 0.891 0.954 0.905 0.874 0.942 0.885 + overlap 0.961 0.819 0.933 0.881 0.891 0.954 0.906 0.874 0.944 0.886 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.728 0.885 0.735 0.964 0.974 0.961 0.971 0.943 0.947 0.954 + overlap 0.727 0.885 0.734 0.964 0.974 0.961 0.971 0.942 0.947 0.954 alpha 81 82 83 84 85 86 87 88 89 90 @@ -52833,12 +82810,12 @@ task dft frequencies numerical alpha 91 92 93 94 95 96 97 98 99 100 beta 97 91 93 92 95 94 96 98 99 100 - overlap 0.572 0.797 0.749 0.642 0.891 0.901 0.994 0.984 0.997 0.994 + overlap 0.577 0.802 0.748 0.641 0.891 0.901 0.994 0.984 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 109 108 110 - overlap 0.978 0.979 0.974 0.998 0.995 0.974 0.999 0.974 0.987 0.978 + overlap 0.978 0.979 0.974 0.998 0.995 0.974 0.999 0.978 0.991 0.978 alpha 111 112 113 114 115 116 117 118 119 120 @@ -52848,7 +82825,7 @@ task dft frequencies numerical alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 131 - overlap 0.972 0.947 0.964 0.902 0.927 0.928 0.904 0.986 0.879 0.988 + overlap 0.972 0.946 0.964 0.902 0.927 0.928 0.903 0.986 0.878 0.988 alpha 131 132 133 134 135 136 137 138 139 140 @@ -52858,7 +82835,7 @@ task dft frequencies numerical alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 148 147 149 150 - overlap 0.990 0.986 0.955 0.942 0.966 0.948 0.933 0.943 0.992 0.998 + overlap 0.990 0.986 0.955 0.943 0.967 0.949 0.932 0.943 0.992 0.998 alpha 151 152 153 154 155 156 @@ -52873,13 +82850,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.04368845 y = -0.50759973 z = -0.04497260 + x = -0.04366733 y = -0.50747374 z = -0.04495151 moments of inertia (a.u.) ------------------ - 380.474940642449 -0.000309844788 92.686474330882 - -0.000309844788 450.110692693638 0.552348231558 - 92.686474330882 0.552348231558 377.332722383299 + 380.484888606658 -0.000346833643 92.674078575940 + -0.000346833643 450.097538101073 0.552149692442 + 92.674078575940 0.552149692442 377.341694638155 Multipole analysis of the density --------------------------------- @@ -52888,16 +82865,16 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.079080 0.399650 0.115116 -0.435687 - 1 0 1 0 0.163216 1.995262 2.699261 -4.531308 - 1 0 0 1 0.086151 0.403187 0.127080 -0.444116 + 1 1 0 0 0.079060 0.399465 0.115055 -0.435461 + 1 0 1 0 0.163184 1.994523 2.698623 -4.529962 + 1 0 0 1 0.086138 0.403012 0.127017 -0.443890 - 2 2 0 0 -3.997446 -60.207260 -44.672489 100.882303 - 2 1 1 0 0.354754 -0.107562 -0.658056 1.120373 - 2 1 0 1 -10.047496 13.968207 20.123365 -44.139069 - 2 0 2 0 -7.445320 -54.778968 -47.892714 95.226362 - 2 0 1 1 0.287849 -0.077677 -0.634071 0.999597 - 2 0 0 2 -3.690329 -60.730022 -45.333222 102.372915 + 2 2 0 0 -3.996960 -60.204656 -44.669556 100.877252 + 2 1 1 0 0.354790 -0.107217 -0.657641 1.119647 + 2 1 0 1 -10.047595 13.964628 20.119762 -44.131985 + 2 0 2 0 -7.440362 -54.773920 -47.886937 95.220495 + 2 0 1 1 0.287907 -0.077337 -0.633690 0.998935 + 2 0 0 2 -3.689875 -60.727735 -45.330312 102.368173 Line search: step= 1.00 grad=-4.6D-04 hess= 1.2D-04 energy= -29.690626 mode=downhill @@ -52915,14 +82892,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.18546649 -1.36388658 -1.17433731 - 2 h 1.0000 -1.07893703 -1.15991579 1.07578479 - 3 h 1.0000 -0.21149048 2.37030955 -0.19475266 - 4 h 1.0000 1.06787730 -1.15124657 -1.10257192 - 5 li 3.0000 1.68662505 0.57464005 -1.81765159 - 6 li 3.0000 1.13591182 -1.43056289 1.11018910 - 7 li 3.0000 -1.79313704 0.55822857 1.72088738 - 8 h 1.0000 0.40336337 2.31262577 0.41141168 + 1 li 3.0000 -1.18550451 -1.36399426 -1.17438246 + 2 h 1.0000 -1.07862241 -1.15959027 1.07548242 + 3 h 1.0000 -0.21146139 2.36980545 -0.19472064 + 4 h 1.0000 1.06759013 -1.15094313 -1.10224857 + 5 li 3.0000 1.68660882 0.57493393 -1.81760428 + 6 li 3.0000 1.13594707 -1.43067589 1.11022558 + 7 li 3.0000 -1.79308675 0.55852148 1.72088341 + 8 h 1.0000 0.40327555 2.31213480 0.41132402 Atomic Mass ----------- @@ -52931,13 +82908,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.8828398051 + Effective nuclear repulsion energy (a.u.) 17.8834401175 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5430823789 -4.9377965607 -0.5534352583 + -0.5429641100 -4.9364128690 -0.5533042574 NWChem DFT Module @@ -52971,9 +82948,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -52997,7 +82974,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -53009,74 +82986,74 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 823.1 - Time prior to 1st pass: 823.1 + Time after variat. SCF: 58.6 + Time prior to 1st pass: 58.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000025074682 + Grid integrated density: 15.000025010966 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6906297096 -4.76D+01 9.95D-04 6.55D-05 827.4 - 1.80D-04 4.37D-05 - Grid integrated density: 15.000024834918 + d= 0,ls=0.0,diis 1 -29.6906288539 -4.76D+01 9.96D-04 6.56D-05 58.9 + 1.80D-04 4.38D-05 + Grid integrated density: 15.000024771747 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6906768906 -4.72D-05 9.52D-04 4.94D-05 831.4 - 5.69D-05 2.24D-05 - Grid integrated density: 15.000024980560 + d= 0,ls=0.0,diis 2 -29.6906761366 -4.73D-05 9.54D-04 4.94D-05 59.1 + 5.71D-05 2.24D-05 + Grid integrated density: 15.000024916244 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6906208087 5.61D-05 7.18D-04 5.93D-05 835.5 - 3.68D-05 3.16D-05 - Grid integrated density: 15.000024943296 + d= 0,ls=0.0,diis 3 -29.6906196118 5.65D-05 7.19D-04 5.95D-05 59.3 + 3.68D-05 3.17D-05 + Grid integrated density: 15.000024879973 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6907476748 -1.27D-04 1.72D-04 8.00D-06 839.6 + d= 0,ls=0.0,diis 4 -29.6907470532 -1.27D-04 1.72D-04 7.99D-06 59.6 1.34D-05 4.51D-06 - Grid integrated density: 15.000024899706 + Grid integrated density: 15.000024836245 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6907636937 -1.60D-05 3.88D-05 3.75D-07 843.8 - 5.33D-06 2.44D-07 - Grid integrated density: 15.000024918191 + d= 0,ls=0.0,diis 5 -29.6907630383 -1.60D-05 3.91D-05 3.76D-07 59.8 + 5.30D-06 2.45D-07 + Grid integrated density: 15.000024854652 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6907641141 -4.20D-07 2.44D-05 1.17D-07 848.0 - 2.91D-06 7.14D-08 - Grid integrated density: 15.000024914943 + d= 0,ls=0.0,diis 6 -29.6907634596 -4.21D-07 2.45D-05 1.17D-07 60.0 + 2.90D-06 7.15D-08 + Grid integrated density: 15.000024851423 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6907643205 -2.06D-07 1.01D-05 1.47D-08 852.2 - 1.54D-06 8.88D-09 - Grid integrated density: 15.000024916412 + d= 0,ls=0.0,diis 7 -29.6907636665 -2.07D-07 1.01D-05 1.47D-08 60.3 + 1.52D-06 8.90D-09 + Grid integrated density: 15.000024852891 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -29.6907643492 -2.88D-08 3.40D-06 1.39D-09 856.4 - 5.04D-07 9.74D-10 + d= 0,ls=0.0,diis 8 -29.6907636953 -2.88D-08 3.83D-06 1.39D-09 60.5 + 4.97D-07 9.75D-10 - Total DFT energy = -29.690764349219 - One electron energy = -74.409705222605 - Coulomb energy = 32.656072624691 - Exchange-Corr. energy = -5.819971556438 - Nuclear repulsion energy = 17.882839805134 + Total DFT energy = -29.690763695298 + One electron energy = -74.410958900424 + Coulomb energy = 32.656752921798 + Exchange-Corr. energy = -5.819997834183 + Nuclear repulsion energy = 17.883440117511 - Numeric. integr. density = 15.000024916412 + Numeric. integr. density = 15.000024852891 - Total iterative time = 33.3s + Total iterative time = 1.9s @@ -53088,956 +83065,1557 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587312 7 Li s 119 0.435547 7 Li s + 123 0.093006 7 Li s 144 -0.038392 7 Li dyy + 141 -0.037805 7 Li dxx 146 -0.037410 7 Li dzz + 73 0.033772 5 Li s 131 -0.025998 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.790560D+00 + Vector 2 Occ=1.000000D+00 E=-1.790561D+00 MO Center= 1.7D+00, 5.8D-01, -1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587312 5 Li s 61 0.435530 5 Li s + 65 0.093055 5 Li s 86 -0.038463 5 Li dyy + 88 -0.037904 5 Li dzz 83 -0.037370 5 Li dxx + 131 0.033699 7 Li s 73 -0.025926 5 Li s + 69 0.025024 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761360D+00 + Vector 3 Occ=1.000000D+00 E=-1.761341D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587811 6 Li s 90 0.431183 6 Li s + 89 0.587809 6 Li s 90 0.431184 6 Li s + 94 0.119806 6 Li s 112 -0.047370 6 Li dxx + 117 -0.047315 6 Li dzz 115 -0.046381 6 Li dyy + 102 -0.028203 6 Li s 98 0.026325 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759898D+00 + Vector 4 Occ=1.000000D+00 E=-1.759884D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587906 1 Li s 2 0.431094 1 Li s + 1 0.587905 1 Li s 2 0.431093 1 Li s + 6 0.117632 1 Li s 24 -0.047308 1 Li dxx + 29 -0.047266 1 Li dzz 27 -0.046420 1 Li dyy + 10 0.028150 1 Li s 14 -0.027555 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.063193D-01 + Vector 5 Occ=1.000000D+00 E=-4.063515D-01 MO Center= 9.3D-02, 2.3D+00, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.236817 3 H s 148 0.236372 8 H s - 149 0.193793 8 H s 42 0.190355 3 H s - 40 0.176091 3 H s 147 0.175950 8 H s + 41 0.236808 3 H s 148 0.236362 8 H s + 149 0.193772 8 H s 42 0.190333 3 H s + 40 0.176105 3 H s 147 0.175964 8 H s + 14 -0.076820 1 Li s 73 0.070073 5 Li s + 131 0.069760 7 Li s 102 -0.061056 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.907257D-01 + Vector 6 Occ=1.000000D+00 E=-2.907212D-01 MO Center= -1.2D-02, -9.7D-01, -1.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.226512 1 Li s 32 0.221775 2 H s - 52 0.221251 4 H s 94 0.212342 6 Li s - 31 0.167476 2 H s 51 0.167151 4 H s + 6 0.226480 1 Li s 32 0.221779 2 H s + 52 0.221252 4 H s 94 0.212306 6 Li s + 31 0.167487 2 H s 51 0.167161 4 H s + 65 0.136429 5 Li s 123 0.136144 7 Li s + 30 0.111088 2 H s 50 0.110918 4 H s - Vector 7 Occ=1.000000D+00 E=-2.565397D-01 + Vector 7 Occ=1.000000D+00 E=-2.565142D-01 MO Center= -9.0D-03, -1.0D+00, -1.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254836 2 H s 52 -0.254973 4 H s - 31 0.189512 2 H s 51 -0.189751 4 H s - 65 -0.168374 5 Li s 123 0.167842 7 Li s + 32 0.254874 2 H s 52 -0.255012 4 H s + 31 0.189512 2 H s 51 -0.189753 4 H s + 65 -0.168383 5 Li s 123 0.167847 7 Li s + 30 0.122727 2 H s 50 -0.122919 4 H s + 97 0.069812 6 Li pz 95 -0.068646 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.644745D-01 + Vector 8 Occ=1.000000D+00 E=-1.644662D-01 MO Center= -2.0D-01, 1.8D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.550752 1 Li s 102 -0.541078 6 Li s - 98 -0.533919 6 Li s 10 0.524491 1 Li s - 150 -0.258637 8 H s 43 0.230930 3 H s - 6 0.225682 1 Li s 94 -0.205730 6 Li s - 149 -0.179900 8 H s 42 0.166121 3 H s + 14 0.550833 1 Li s 102 -0.541459 6 Li s + 98 -0.533791 6 Li s 10 0.524366 1 Li s + 150 -0.258791 8 H s 43 0.231071 3 H s + 6 0.225643 1 Li s 94 -0.205696 6 Li s + 149 -0.179904 8 H s 42 0.166132 3 H s - Vector 9 Occ=0.000000D+00 E=-1.500536D-01 + Vector 9 Occ=0.000000D+00 E=-1.500478D-01 MO Center= 1.9D-01, 8.1D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.399155 1 Li s 98 0.268683 6 Li s - 127 0.236188 7 Li s 69 0.228122 5 Li s - 123 0.197629 7 Li s 65 0.192281 5 Li s - 53 -0.155182 4 H s 14 0.154401 1 Li s - 33 -0.154487 2 H s + 10 0.399310 1 Li s 98 0.268687 6 Li s + 127 0.235888 7 Li s 69 0.227795 5 Li s + 123 0.197703 7 Li s 65 0.192334 5 Li s + 33 -0.154357 2 H s 53 -0.155058 4 H s + 14 0.152846 1 Li s 12 0.145975 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.458272D-01 - MO Center= -3.3D-02, 1.5D+00, -9.6D-02, r^2= 1.7D+01 + Vector 10 Occ=0.000000D+00 E=-1.458253D-01 + MO Center= -3.2D-02, 1.5D+00, -9.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.370384 5 Li s 127 -0.362924 7 Li s - 131 -0.281822 7 Li s 73 0.280304 5 Li s - 65 0.218702 5 Li s 123 -0.215713 7 Li s - 71 0.166590 5 Li py 129 -0.163973 7 Li py + 69 0.370199 5 Li s 127 -0.362711 7 Li s + 73 0.283191 5 Li s 131 -0.284591 7 Li s + 65 0.218766 5 Li s 123 -0.215761 7 Li s + 71 0.166636 5 Li py 129 -0.164011 7 Li py + 52 -0.125376 4 H s 32 0.123747 2 H s - Vector 11 Occ=0.000000D+00 E=-1.248373D-01 + Vector 11 Occ=0.000000D+00 E=-1.248286D-01 MO Center= 3.8D-02, -1.3D-01, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.907329 6 Li s 73 -0.707962 5 Li s - 131 -0.702825 7 Li s 98 0.631009 6 Li s - 14 0.559891 1 Li s 33 -0.442357 2 H s - 53 -0.439640 4 H s 70 -0.247696 5 Li px - 130 -0.248551 7 Li pz 10 0.226421 1 Li s + 102 0.909147 6 Li s 73 -0.709621 5 Li s + 131 -0.704298 7 Li s 98 0.631075 6 Li s + 14 0.561728 1 Li s 33 -0.442557 2 H s + 53 -0.439831 4 H s 70 -0.247696 5 Li px + 130 -0.248545 7 Li pz 10 0.226674 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.189220D-01 + Vector 12 Occ=0.000000D+00 E=-1.189133D-01 MO Center= -4.6D-02, 1.3D-02, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.249863 5 Li px 130 -0.245178 7 Li pz - 66 0.198903 5 Li px 126 -0.195266 7 Li pz - 124 -0.176449 7 Li px 128 -0.173208 7 Li px - 68 0.171844 5 Li pz 72 0.168432 5 Li pz + 70 0.250002 5 Li px 130 -0.245293 7 Li pz + 66 0.198877 5 Li px 126 -0.195231 7 Li pz + 124 -0.176457 7 Li px 128 -0.173291 7 Li px + 68 0.171844 5 Li pz 72 0.168501 5 Li pz + 95 0.144712 6 Li px 97 -0.145226 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.172089D-01 + Vector 13 Occ=0.000000D+00 E=-1.171991D-01 MO Center= -2.2D-01, -2.2D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.853531 1 Li s 73 -0.464112 5 Li s - 131 -0.464148 7 Li s 102 0.441186 6 Li s - 10 0.336323 1 Li s 127 -0.258616 7 Li s - 69 -0.256546 5 Li s 100 -0.234311 6 Li py - 12 -0.210094 1 Li py 150 0.194121 8 H s + 14 0.855458 1 Li s 73 -0.465780 5 Li s + 131 -0.465887 7 Li s 102 0.442537 6 Li s + 10 0.335994 1 Li s 127 -0.258722 7 Li s + 69 -0.256639 5 Li s 100 -0.234588 6 Li py + 12 -0.210246 1 Li py 150 0.194317 8 H s - Vector 14 Occ=0.000000D+00 E=-1.080188D-01 - MO Center= 1.6D-01, -5.3D-01, 1.6D-01, r^2= 1.8D+01 + Vector 14 Occ=0.000000D+00 E=-1.080127D-01 + MO Center= 1.6D-01, -5.4D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.956688 8 H s 43 0.946772 3 H s - 102 0.635184 6 Li s 14 -0.395761 1 Li s - 149 -0.334279 8 H s 42 0.329694 3 H s - 6 -0.280696 1 Li s 100 -0.276286 6 Li py - 94 0.263455 6 Li s 11 0.225839 1 Li px + 150 -0.956761 8 H s 43 0.946836 3 H s + 102 0.637248 6 Li s 14 -0.396216 1 Li s + 149 -0.334158 8 H s 42 0.329592 3 H s + 6 -0.280635 1 Li s 100 -0.276351 6 Li py + 94 0.263387 6 Li s 11 0.225828 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.174780D-02 - MO Center= -1.2D-01, -6.6D-01, -5.8D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.173615D-02 + MO Center= -1.1D-01, -6.6D-01, -5.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.190868 5 Li s 131 -1.155426 7 Li s - 69 -0.587131 5 Li s 127 0.580251 7 Li s - 72 -0.427905 5 Li pz 128 0.423294 7 Li px - 129 0.413750 7 Li py 71 -0.397853 5 Li py - 130 -0.394819 7 Li pz 70 0.388615 5 Li px + 73 1.208580 5 Li s 131 -1.173157 7 Li s + 69 -0.587962 5 Li s 127 0.581183 7 Li s + 72 -0.428146 5 Li pz 128 0.423551 7 Li px + 129 0.414647 7 Li py 71 -0.398787 5 Li py + 130 -0.395077 7 Li pz 70 0.388854 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.968792D-02 + Vector 16 Occ=0.000000D+00 E=-8.965981D-02 MO Center= 1.3D-01, 2.8D+00, 8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.432292 1 Li s 131 -2.203788 7 Li s - 73 -2.180013 5 Li s 102 1.417665 6 Li s - 33 -0.814103 2 H s 53 -0.815129 4 H s - 98 0.566077 6 Li s 71 -0.555908 5 Li py - 129 -0.552244 7 Li py 16 0.483352 1 Li py + 14 2.428461 1 Li s 131 -2.201011 7 Li s + 73 -2.176667 5 Li s 102 1.415012 6 Li s + 33 -0.817615 2 H s 53 -0.818562 4 H s + 98 0.568906 6 Li s 71 -0.558556 5 Li py + 129 -0.554977 7 Li py 16 0.480944 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.825134D-02 + Vector 17 Occ=0.000000D+00 E=-7.823346D-02 MO Center= 1.5D+00, 4.0D-01, 1.5D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.830881 1 Li s 102 -4.813955 6 Li s - 98 2.013589 6 Li s 131 -1.227111 7 Li s - 73 -1.218075 5 Li s 10 -1.109813 1 Li s - 15 0.929911 1 Li px 17 0.918144 1 Li pz - 104 -0.602692 6 Li py 103 0.592255 6 Li px + 14 6.898788 1 Li s 102 -4.889339 6 Li s + 98 2.013790 6 Li s 131 -1.223658 7 Li s + 73 -1.214254 5 Li s 10 -1.110794 1 Li s + 15 0.936914 1 Li px 17 0.925048 1 Li pz + 104 -0.612047 6 Li py 103 0.600594 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.716214D-02 + Vector 18 Occ=0.000000D+00 E=-7.713323D-02 MO Center= -1.5D+00, -1.7D-01, -1.4D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.060281 6 Li s 73 -3.223610 5 Li s - 131 -3.232245 7 Li s 14 1.582530 1 Li s - 10 1.433182 1 Li s 53 -0.810042 4 H s - 33 -0.803060 2 H s 69 0.720199 5 Li s - 127 0.710935 7 Li s 103 -0.630796 6 Li px + 102 4.108782 6 Li s 73 -3.238783 5 Li s + 131 -3.246637 7 Li s 14 1.562612 1 Li s + 10 1.432557 1 Li s 53 -0.813809 4 H s + 33 -0.806782 2 H s 69 0.725080 5 Li s + 127 0.715795 7 Li s 103 -0.634706 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.219030D-02 - MO Center= 3.9D-01, -8.4D-01, 3.9D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.214943D-02 + MO Center= 3.9D-01, -8.5D-01, 4.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.122527 2 H s 53 -1.112021 4 H s - 127 -0.963381 7 Li s 69 0.952418 5 Li s - 130 0.799448 7 Li pz 70 -0.787608 5 Li px - 72 0.734804 5 Li pz 128 -0.734763 7 Li px - 73 0.692605 5 Li s 131 -0.689117 7 Li s + 33 1.126394 2 H s 53 -1.115684 4 H s + 127 -0.961959 7 Li s 69 0.950816 5 Li s + 130 0.801299 7 Li pz 70 -0.789421 5 Li px + 72 0.736102 5 Li pz 128 -0.736204 7 Li px + 73 0.650718 5 Li s 131 -0.649466 7 Li s - Vector 20 Occ=0.000000D+00 E=-7.016869D-02 + Vector 20 Occ=0.000000D+00 E=-7.013384D-02 MO Center= -2.5D-01, -2.8D+00, -2.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.139293 6 Li s 53 1.095391 4 H s - 33 1.089775 2 H s 10 0.916162 1 Li s - 69 -0.392655 5 Li s 99 0.381681 6 Li px - 127 -0.382330 7 Li s 101 0.378890 6 Li pz - 71 0.368252 5 Li py 129 0.359080 7 Li py + 102 -1.168598 6 Li s 53 1.097923 4 H s + 33 1.092126 2 H s 10 0.921370 1 Li s + 69 -0.390398 5 Li s 99 0.383326 6 Li px + 101 0.380593 6 Li pz 127 -0.379931 7 Li s + 71 0.369891 5 Li py 98 0.360587 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.766404D-02 - MO Center= -5.4D-01, 2.9D+00, -5.3D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.757667D-02 + MO Center= -5.5D-01, 2.9D+00, -5.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.402810 5 Li s 131 -3.385341 7 Li s - 69 -1.442735 5 Li s 127 1.442653 7 Li s - 134 0.893239 7 Li pz 74 -0.887476 5 Li px - 33 -0.814433 2 H s 53 0.802708 4 H s - 129 -0.706189 7 Li py 71 0.702526 5 Li py + 73 3.579560 5 Li s 131 -3.558610 7 Li s + 69 -1.466251 5 Li s 127 1.466639 7 Li s + 134 0.922529 7 Li pz 74 -0.912960 5 Li px + 33 -0.836077 2 H s 53 0.824569 4 H s + 129 -0.716255 7 Li py 71 0.712283 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.733600D-02 - MO Center= -3.3D-01, 4.8D-02, -3.1D-01, r^2= 3.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.730636D-02 + MO Center= -3.3D-01, 5.3D-02, -3.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.723245 1 Li s 102 -6.232055 6 Li s - 150 -2.430990 8 H s 43 2.333359 3 H s - 98 -0.916196 6 Li s 74 0.718116 5 Li px - 134 0.703771 7 Li pz 16 0.677598 1 Li py - 10 0.658462 1 Li s 132 0.643321 7 Li px + 14 6.669524 1 Li s 102 -6.177265 6 Li s + 150 -2.435410 8 H s 43 2.337877 3 H s + 98 -0.918569 6 Li s 74 0.714549 5 Li px + 134 0.695217 7 Li pz 16 0.669675 1 Li py + 10 0.662627 1 Li s 132 0.638927 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.359489D-02 - MO Center= 9.8D-02, -1.7D+00, 8.8D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-6.356108D-02 + MO Center= 9.9D-02, -1.7D+00, 9.0D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.032699 1 Li py 104 -2.030133 6 Li py - 102 1.233561 6 Li s 100 -0.804741 6 Li py - 12 0.794542 1 Li py 15 -0.787389 1 Li px - 17 -0.769674 1 Li pz 105 -0.763459 6 Li pz - 103 -0.757789 6 Li px 14 -0.702458 1 Li s + 16 2.017392 1 Li py 104 -2.024744 6 Li py + 102 1.256441 6 Li s 100 -0.808698 6 Li py + 12 0.796581 1 Li py 14 -0.799688 1 Li s + 15 -0.795106 1 Li px 17 -0.777363 1 Li pz + 105 -0.768817 6 Li pz 103 -0.763133 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.297331D-02 - MO Center= 3.3D-01, 9.4D-01, 3.2D-01, r^2= 6.2D+01 + Vector 24 Occ=0.000000D+00 E=-6.287818D-02 + MO Center= 3.3D-01, 9.2D-01, 3.2D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.028552 5 Li pz 132 -0.994478 7 Li px - 134 -0.830069 7 Li pz 74 0.812866 5 Li px - 73 0.643426 5 Li s 131 -0.414423 7 Li s - 101 0.359203 6 Li pz 99 -0.355132 6 Li px - 13 -0.340680 1 Li pz 11 0.334088 1 Li px + 76 1.021934 5 Li pz 132 -0.986396 7 Li px + 134 -0.816566 7 Li pz 74 0.797426 5 Li px + 73 0.668448 5 Li s 131 -0.427701 7 Li s + 101 0.360184 6 Li pz 99 -0.356743 6 Li px + 13 -0.341977 1 Li pz 11 0.335547 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.255492D-02 - MO Center= 4.9D-01, -1.4D-01, 4.9D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-6.249361D-02 + MO Center= 4.9D-01, -1.8D-01, 4.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.279498 1 Li s 73 -8.872794 5 Li s - 131 -8.899103 7 Li s 102 8.516601 6 Li s - 104 1.624317 6 Li py 132 -1.549782 7 Li px - 76 -1.538883 5 Li pz 16 1.325624 1 Li py - 134 1.261481 7 Li pz 74 1.251333 5 Li px + 14 9.115505 1 Li s 73 -8.736732 5 Li s + 131 -8.770237 7 Li s 102 8.414223 6 Li s + 104 1.591249 6 Li py 132 -1.519484 7 Li px + 76 -1.505561 5 Li pz 16 1.310409 1 Li py + 134 1.237268 7 Li pz 74 1.227632 5 Li px - Vector 26 Occ=0.000000D+00 E=-5.941234D-02 - MO Center= -4.8D-01, -2.2D+00, -4.7D-01, r^2= 4.9D+01 + Vector 26 Occ=0.000000D+00 E=-5.935912D-02 + MO Center= -4.8D-01, -2.1D+00, -4.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.621897 1 Li pz 15 2.589571 1 Li px - 105 2.257284 6 Li pz 103 -2.227389 6 Li px - 132 -1.321097 7 Li px 76 1.286611 5 Li pz - 74 1.188796 5 Li px 134 -1.155368 7 Li pz - 11 0.732058 1 Li px 13 -0.735691 1 Li pz + 17 -2.613039 1 Li pz 15 2.577614 1 Li px + 105 2.242910 6 Li pz 103 -2.211477 6 Li px + 132 -1.303323 7 Li px 76 1.274032 5 Li pz + 74 1.187102 5 Li px 134 -1.158123 7 Li pz + 13 -0.741524 1 Li pz 11 0.735992 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.888003D-02 - MO Center= -2.5D-01, 1.0D+00, -2.8D-01, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.863908D-02 + MO Center= -2.5D-01, 1.0D+00, -2.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.592305 5 Li s 131 -2.600333 7 Li s - 14 2.565069 1 Li s 102 2.575192 6 Li s - 10 2.444404 1 Li s 98 2.059853 6 Li s - 69 -1.540239 5 Li s 127 -1.536163 7 Li s - 76 -1.062023 5 Li pz 132 -1.022714 7 Li px + 14 2.522846 1 Li s 131 -2.526574 7 Li s + 73 -2.506985 5 Li s 10 2.492368 1 Li s + 102 2.461769 6 Li s 98 2.090785 6 Li s + 69 -1.590612 5 Li s 127 -1.585529 7 Li s + 76 -1.041382 5 Li pz 132 -1.010492 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.044932D-02 - MO Center= 1.0D-01, -2.4D+00, 9.7D-02, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-5.028200D-02 + MO Center= 1.1D-01, -2.4D+00, 1.0D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.745886 6 Li s 73 -13.003538 5 Li s - 131 -12.914290 7 Li s 14 11.001180 1 Li s - 16 3.535432 1 Li py 104 3.339330 6 Li py - 103 -2.146965 6 Li px 105 -2.096161 6 Li pz - 134 1.775899 7 Li pz 33 -1.757855 2 H s + 102 15.626585 6 Li s 73 -12.894251 5 Li s + 131 -12.802396 7 Li s 14 10.891607 1 Li s + 16 3.506349 1 Li py 104 3.316681 6 Li py + 103 -2.126987 6 Li px 105 -2.077262 6 Li pz + 33 -1.772636 2 H s 53 -1.760905 4 H s - Vector 29 Occ=0.000000D+00 E=-4.886297D-02 + Vector 29 Occ=0.000000D+00 E=-4.876799D-02 MO Center= -5.2D-01, -1.2D+00, -5.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.133764 1 Li s 102 -8.071183 6 Li s - 15 3.203733 1 Li px 17 3.139515 1 Li pz - 103 2.523188 6 Li px 73 -2.476727 5 Li s - 105 2.469644 6 Li pz 131 -2.379824 7 Li s - 150 -1.573543 8 H s 43 1.324018 3 H s + 14 13.142479 1 Li s 102 -8.014318 6 Li s + 15 3.195009 1 Li px 17 3.130512 1 Li pz + 73 -2.509115 5 Li s 103 2.509657 6 Li px + 105 2.456595 6 Li pz 131 -2.410774 7 Li s + 150 -1.574301 8 H s 43 1.319524 3 H s - Vector 30 Occ=0.000000D+00 E=-4.515541D-02 - MO Center= 3.0D-01, -2.1D+00, 2.9D-01, r^2= 5.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.501706D-02 + MO Center= 3.0D-01, -2.1D+00, 2.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.569229 5 Li s 131 -15.474556 7 Li s - 105 2.862362 6 Li pz 103 -2.816684 6 Li px - 69 2.768319 5 Li s 127 -2.773093 7 Li s - 33 2.483742 2 H s 53 -2.490160 4 H s - 17 2.433612 1 Li pz 15 -2.400766 1 Li px + 73 15.698601 5 Li s 131 -15.610011 7 Li s + 105 2.895112 6 Li pz 103 -2.850340 6 Li px + 69 2.821208 5 Li s 127 -2.825171 7 Li s + 33 2.484209 2 H s 53 -2.491140 4 H s + 17 2.470713 1 Li pz 15 -2.437791 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.428698D-02 - MO Center= -9.4D-02, -7.6D-01, -9.4D-02, r^2= 6.9D+01 + Vector 31 Occ=0.000000D+00 E=-4.392884D-02 + MO Center= -9.3D-02, -8.2D-01, -1.0D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.633524 5 Li s 127 -1.633463 7 Li s - 133 1.583165 7 Li py 75 -1.573154 5 Li py - 134 -1.226302 7 Li pz 74 1.214797 5 Li px - 76 -1.010249 5 Li pz 132 0.981828 7 Li px - 103 -0.952102 6 Li px 105 0.954717 6 Li pz + 75 -1.595382 5 Li py 133 1.598521 7 Li py + 69 1.556464 5 Li s 127 -1.555208 7 Li s + 134 -1.145504 7 Li pz 74 1.130921 5 Li px + 76 -0.942839 5 Li pz 132 0.918713 7 Li px + 103 -0.910822 6 Li px 105 0.915134 6 Li pz - Vector 32 Occ=0.000000D+00 E=-4.131225D-02 - MO Center= 4.3D-02, 1.2D+00, 4.0D-02, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-4.087737D-02 + MO Center= 3.7D-02, 1.2D+00, 4.6D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.273311 6 Li s 73 -15.988962 5 Li s - 131 -16.016236 7 Li s 14 15.083476 1 Li s - 75 3.557997 5 Li py 133 3.540721 7 Li py - 104 2.242364 6 Li py 134 2.214210 7 Li pz - 76 -2.183215 5 Li pz 132 -2.162361 7 Li px + 102 17.205064 6 Li s 73 -15.851064 5 Li s + 131 -15.897278 7 Li s 14 14.893045 1 Li s + 75 3.529839 5 Li py 133 3.518403 7 Li py + 104 2.241461 6 Li py 134 2.178317 7 Li pz + 76 -2.167366 5 Li pz 132 -2.148402 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.398755D-02 - MO Center= 3.4D-01, -1.3D-01, 3.3D-01, r^2= 9.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.362485D-02 + MO Center= 3.3D-01, -1.4D-01, 3.3D-01, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.993196 1 Li s 102 -34.075691 6 Li s - 104 -5.213459 6 Li py 16 4.978228 1 Li py - 103 3.940582 6 Li px 105 3.841204 6 Li pz - 15 3.805001 1 Li px 17 3.753333 1 Li pz - 74 3.262400 5 Li px 134 3.191090 7 Li pz + 14 34.303963 1 Li s 102 -33.279121 6 Li s + 104 -5.168161 6 Li py 16 4.950017 1 Li py + 103 3.815753 6 Li px 105 3.717176 6 Li pz + 15 3.688424 1 Li px 17 3.647604 1 Li pz + 74 3.242269 5 Li px 134 3.180845 7 Li pz - Vector 34 Occ=0.000000D+00 E=-3.054056D-02 - MO Center= -2.1D-01, -1.1D+00, -2.2D-01, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.045758D-02 + MO Center= -2.3D-01, -1.1D+00, -2.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.730372 1 Li s 102 -26.307451 6 Li s - 15 5.598457 1 Li px 17 5.531087 1 Li pz - 103 5.398294 6 Li px 105 5.400588 6 Li pz - 98 2.001074 6 Li s 10 -1.590351 1 Li s - 16 -1.279174 1 Li py 12 1.207760 1 Li py + 14 27.618474 1 Li s 102 -26.071034 6 Li s + 15 5.587993 1 Li px 17 5.502440 1 Li pz + 103 5.369031 6 Li px 105 5.351062 6 Li pz + 98 2.033674 6 Li s 10 -1.643935 1 Li s + 16 -1.268670 1 Li py 12 1.198207 1 Li py - Vector 35 Occ=0.000000D+00 E=-2.953936D-02 - MO Center= 6.2D-01, 1.1D+00, 6.0D-01, r^2= 8.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.923592D-02 + MO Center= 2.2D-01, 4.5D-02, 2.1D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.352377 5 Li s 131 -23.242249 7 Li s - 134 6.131388 7 Li pz 74 -6.089669 5 Li px - 17 5.597558 1 Li pz 15 -5.510161 1 Li px - 75 -3.570429 5 Li py 133 3.509668 7 Li py - 76 2.167720 5 Li pz 132 -2.067136 7 Li px + 17 -4.155023 1 Li pz 15 4.046573 1 Li px + 73 -3.735318 5 Li s 131 3.653393 7 Li s + 103 -3.610983 6 Li px 105 3.619143 6 Li pz + 74 3.576872 5 Li px 134 -3.522467 7 Li pz + 132 -2.005245 7 Li px 76 1.939003 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.935044D-02 - MO Center= -6.1D-01, 1.3D+00, -5.4D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.838681D-02 + MO Center= -2.0D-01, 2.4D+00, -1.5D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.140491 5 Li s 131 -22.137561 7 Li s - 76 5.639116 5 Li pz 132 -5.628578 7 Li px - 103 -5.457285 6 Li px 105 5.478641 6 Li pz - 75 -3.776770 5 Li py 133 3.747436 7 Li py - 134 1.865234 7 Li pz 74 -1.735310 5 Li px + 73 31.689130 5 Li s 131 -31.627930 7 Li s + 76 5.742140 5 Li pz 132 -5.675582 7 Li px + 134 5.357449 7 Li pz 74 -5.231732 5 Li px + 75 -5.081565 5 Li py 133 5.021304 7 Li py + 105 4.075279 6 Li pz 103 -4.030210 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.678483D-02 - MO Center= -1.8D-01, -4.7D-01, -1.7D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.656033D-02 + MO Center= -1.8D-01, -4.0D-01, -1.6D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.484766 5 Li s 131 -5.234082 7 Li s - 17 3.114708 1 Li pz 15 -3.090729 1 Li px - 127 3.049585 7 Li s 69 -3.013660 5 Li s - 75 -2.677317 5 Li py 133 2.649844 7 Li py - 105 1.603747 6 Li pz 71 1.555949 5 Li py + 73 6.194162 5 Li s 131 -5.908753 7 Li s + 17 3.216150 1 Li pz 15 -3.194864 1 Li px + 127 3.037297 7 Li s 69 -2.988400 5 Li s + 75 -2.801221 5 Li py 133 2.769087 7 Li py + 105 1.682494 6 Li pz 103 -1.602887 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.570883D-02 - MO Center= 1.1D-01, -9.8D-01, 9.2D-02, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.555280D-02 + MO Center= 1.5D-01, -9.8D-01, 1.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.117658 6 Li s 73 -16.368253 5 Li s - 131 -16.405385 7 Li s 14 16.256432 1 Li s - 69 -4.244425 5 Li s 127 -4.193698 7 Li s - 16 3.167802 1 Li py 103 -2.804427 6 Li px - 104 2.805182 6 Li py 105 -2.720560 6 Li pz + 102 17.884600 6 Li s 73 -16.483627 5 Li s + 131 -16.546870 7 Li s 14 15.757585 1 Li s + 69 -4.185357 5 Li s 127 -4.128106 7 Li s + 16 3.149869 1 Li py 103 -2.915626 6 Li px + 104 2.868281 6 Li py 105 -2.825394 6 Li pz - Vector 39 Occ=0.000000D+00 E=-2.256707D-02 - MO Center= -2.7D-01, 1.9D-01, -2.8D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-2.225659D-02 + MO Center= -3.1D-01, -3.5D-02, -3.1D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 47.538365 6 Li s 14 -34.720250 1 Li s - 10 -8.499246 1 Li s 103 -6.900933 6 Li px - 105 -6.787045 6 Li pz 73 -6.227222 5 Li s - 131 -6.249362 7 Li s 15 -5.378114 1 Li px - 17 -5.268483 1 Li pz 104 4.124561 6 Li py + 102 50.235742 6 Li s 14 -41.020768 1 Li s + 10 -8.491017 1 Li s 103 -7.328869 6 Li px + 105 -7.211886 6 Li pz 15 -6.290424 1 Li px + 17 -6.176812 1 Li pz 98 4.495851 6 Li s + 73 -4.470457 5 Li s 131 -4.463295 7 Li s - Vector 40 Occ=0.000000D+00 E=-2.091451D-02 - MO Center= -1.2D-01, -1.5D+00, -1.4D-01, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-2.059699D-02 + MO Center= -1.1D-01, -1.5D+00, -1.4D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.192631 1 Li s 102 -18.599955 6 Li s - 73 -11.681552 5 Li s 131 -11.661015 7 Li s - 98 -9.395934 6 Li s 15 6.224446 1 Li px - 17 6.155131 1 Li pz 16 4.586615 1 Li py - 69 3.183806 5 Li s 127 3.156043 7 Li s + 14 36.746842 1 Li s 73 -12.377079 5 Li s + 131 -12.323406 7 Li s 102 -11.777622 6 Li s + 98 -8.807365 6 Li s 15 5.405120 1 Li px + 17 5.343681 1 Li pz 16 4.352243 1 Li py + 69 3.475000 5 Li s 127 3.445920 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.832041D-02 - MO Center= -8.2D-02, -1.5D+00, -9.9D-02, r^2= 5.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.809252D-02 + MO Center= -6.2D-02, -1.3D+00, -8.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.535650 6 Li s 14 17.779989 1 Li s - 10 5.773254 1 Li s 103 3.183937 6 Li px - 105 3.108343 6 Li pz 11 2.207891 1 Li px - 15 2.194930 1 Li px 13 2.174243 1 Li pz - 17 2.168853 1 Li pz 104 -2.163347 6 Li py + 14 18.134036 1 Li s 102 -17.870148 6 Li s + 10 5.359209 1 Li s 103 3.101910 6 Li px + 105 3.025140 6 Li pz 15 2.238844 1 Li px + 17 2.209380 1 Li pz 11 2.099677 1 Li px + 13 2.066655 1 Li pz 104 -2.033820 6 Li py - Vector 42 Occ=0.000000D+00 E=-3.891126D-03 + Vector 42 Occ=0.000000D+00 E=-3.816397D-03 MO Center= 1.3D-01, 1.7D+00, 1.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.532515 1 Li s 73 -10.435146 5 Li s - 131 -10.439103 7 Li s 102 9.123465 6 Li s - 98 3.569803 6 Li s 10 2.872117 1 Li s - 43 2.729705 3 H s 150 2.293810 8 H s - 69 -2.104596 5 Li s 127 -2.091849 7 Li s + 14 10.637426 1 Li s 73 -10.485557 5 Li s + 131 -10.482985 7 Li s 102 9.113910 6 Li s + 98 3.553410 6 Li s 10 2.870161 1 Li s + 43 2.716934 3 H s 150 2.286561 8 H s + 69 -2.090933 5 Li s 127 -2.078259 7 Li s - Vector 43 Occ=0.000000D+00 E= 1.509483D-03 - MO Center= 2.4D-01, -7.2D-01, 2.4D-01, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 1.608861D-03 + MO Center= 2.5D-01, -7.2D-01, 2.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.382756 5 Li s 131 -12.258076 7 Li s - 33 -3.166103 2 H s 53 3.155266 4 H s - 17 2.537162 1 Li pz 15 -2.520123 1 Li px - 75 -1.882332 5 Li py 133 1.849848 7 Li py - 130 1.545362 7 Li pz 70 -1.531499 5 Li px + 73 12.205496 5 Li s 131 -12.083035 7 Li s + 33 -3.153223 2 H s 53 3.141888 4 H s + 17 2.518238 1 Li pz 15 -2.501065 1 Li px + 75 -1.856782 5 Li py 133 1.824914 7 Li py + 130 1.539541 7 Li pz 70 -1.525347 5 Li px - Vector 44 Occ=0.000000D+00 E= 3.860995D-03 + Vector 44 Occ=0.000000D+00 E= 3.928782D-03 MO Center= -4.3D-01, -6.7D-01, -4.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.553551 5 Li s 131 -6.430081 7 Li s - 33 -2.390135 2 H s 53 2.399685 4 H s - 105 1.638907 6 Li pz 103 -1.604935 6 Li px - 72 1.144087 5 Li pz 128 -1.134931 7 Li px - 13 1.084556 1 Li pz 11 -1.066050 1 Li px + 73 6.551684 5 Li s 131 -6.428879 7 Li s + 33 -2.409557 2 H s 53 2.418812 4 H s + 105 1.636381 6 Li pz 103 -1.602924 6 Li px + 72 1.145526 5 Li pz 128 -1.136656 7 Li px + 13 1.083875 1 Li pz 11 -1.065149 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.262988D-03 - MO Center= 1.1D-02, 7.5D-01, 1.2D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 6.456566D-03 + MO Center= 1.2D-02, 8.0D-01, 1.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.655652 1 Li s 73 -10.024497 5 Li s - 131 -10.069700 7 Li s 102 7.724583 6 Li s - 75 2.217339 5 Li py 133 2.206113 7 Li py - 43 1.696845 3 H s 134 1.642959 7 Li pz - 150 1.618183 8 H s 74 1.597869 5 Li px + 14 12.856129 1 Li s 73 -10.204484 5 Li s + 131 -10.241974 7 Li s 102 7.880918 6 Li s + 75 2.252222 5 Li py 133 2.239403 7 Li py + 43 1.705155 3 H s 134 1.677820 7 Li pz + 74 1.633372 5 Li px 150 1.632082 8 H s - Vector 46 Occ=0.000000D+00 E= 1.274345D-02 + Vector 46 Occ=0.000000D+00 E= 1.280416D-02 MO Center= -2.4D-02, -1.3D+00, -3.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.112702 1 Li s 98 -6.750243 6 Li s - 11 3.220018 1 Li px 13 3.182936 1 Li pz - 99 2.831566 6 Li px 102 -2.797468 6 Li s - 101 2.777490 6 Li pz 12 1.529839 1 Li py - 100 -1.533147 6 Li py 132 1.071435 7 Li px + 10 8.120613 1 Li s 98 -6.768806 6 Li s + 11 3.219434 1 Li px 13 3.182109 1 Li pz + 99 2.835237 6 Li px 102 -2.804798 6 Li s + 101 2.781117 6 Li pz 100 -1.541557 6 Li py + 12 1.529843 1 Li py 132 1.075396 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.563358D-02 - MO Center= -9.1D-02, 7.3D-01, -4.8D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.577990D-02 + MO Center= -9.1D-02, 7.3D-01, -4.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.158421 5 Li s 131 -3.077642 7 Li s - 69 2.481561 5 Li s 127 -2.328347 7 Li s - 133 1.790508 7 Li py 75 -1.780102 5 Li py - 72 1.517891 5 Li pz 128 -1.457390 7 Li px - 130 1.428249 7 Li pz 70 -1.417032 5 Li px + 73 3.185602 5 Li s 131 -3.097487 7 Li s + 69 2.479956 5 Li s 127 -2.320750 7 Li s + 133 1.804659 7 Li py 75 -1.794370 5 Li py + 72 1.520724 5 Li pz 128 -1.459254 7 Li px + 130 1.429896 7 Li pz 70 -1.419265 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.713160D-02 - MO Center= -3.4D-02, -2.7D-01, -3.3D-02, r^2= 3.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.716639D-02 + MO Center= -3.3D-02, -2.7D-01, -3.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.088784 1 Li s 127 -6.982902 7 Li s - 69 -6.918839 5 Li s 73 -6.732487 5 Li s - 131 -6.609645 7 Li s 102 5.546523 6 Li s - 16 2.499966 1 Li py 53 2.501460 4 H s - 33 2.461459 2 H s 98 1.758577 6 Li s + 14 10.100425 1 Li s 127 -6.984576 7 Li s + 69 -6.918049 5 Li s 73 -6.725634 5 Li s + 131 -6.605297 7 Li s 102 5.523541 6 Li s + 16 2.506458 1 Li py 53 2.507947 4 H s + 33 2.468870 2 H s 98 1.731176 6 Li s - Vector 49 Occ=0.000000D+00 E= 2.734019D-02 + Vector 49 Occ=0.000000D+00 E= 2.741236D-02 MO Center= 2.1D-01, -5.7D-01, 2.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.167858 7 Li s 73 19.851383 5 Li s - 69 -4.041484 5 Li s 127 4.001279 7 Li s - 33 3.135226 2 H s 103 -3.130630 6 Li px - 105 3.145503 6 Li pz 53 -2.994152 4 H s - 76 2.928550 5 Li pz 133 2.924844 7 Li py + 131 -20.242564 7 Li s 73 19.929523 5 Li s + 69 -4.034416 5 Li s 127 3.993182 7 Li s + 105 3.155701 6 Li pz 33 3.138467 2 H s + 103 -3.140317 6 Li px 53 -2.999099 4 H s + 76 2.942013 5 Li pz 75 -2.921590 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.848000D-02 - MO Center= -2.9D-02, -1.6D+00, -7.5D-02, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 2.853211D-02 + MO Center= -2.9D-02, -1.6D+00, -7.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.906255 1 Li s 73 -14.316969 5 Li s - 131 -13.892621 7 Li s 102 13.200068 6 Li s - 98 -8.089988 6 Li s 53 5.823329 4 H s - 33 5.787142 2 H s 10 -5.488788 1 Li s - 16 2.421066 1 Li py 104 2.416019 6 Li py + 14 15.989580 1 Li s 73 -14.385153 5 Li s + 131 -13.965278 7 Li s 102 13.256673 6 Li s + 98 -8.089918 6 Li s 53 5.826255 4 H s + 33 5.790917 2 H s 10 -5.479278 1 Li s + 16 2.433340 1 Li py 104 2.426374 6 Li py - Vector 51 Occ=0.000000D+00 E= 3.200306D-02 + Vector 51 Occ=0.000000D+00 E= 3.202401D-02 MO Center= 1.1D-02, 1.9D+00, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.129337 3 H s 150 -6.753342 8 H s - 102 5.524242 6 Li s 10 -4.952587 1 Li s - 98 4.941380 6 Li s 42 -2.145068 3 H s - 149 2.130536 8 H s 131 -1.927661 7 Li s - 73 -1.909689 5 Li s 14 -1.496762 1 Li s + 43 7.129903 3 H s 150 -6.752298 8 H s + 102 5.534744 6 Li s 10 -4.958033 1 Li s + 98 4.929763 6 Li s 42 -2.145561 3 H s + 149 2.130542 8 H s 131 -1.961322 7 Li s + 73 -1.943281 5 Li s 14 -1.438148 1 Li s - Vector 52 Occ=0.000000D+00 E= 3.419574D-02 + Vector 52 Occ=0.000000D+00 E= 3.427524D-02 MO Center= 1.2D-01, 3.3D-01, 1.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.463596 6 Li s 10 7.865732 1 Li s - 14 -7.385287 1 Li s 98 -7.184520 6 Li s - 104 2.513921 6 Li py 12 2.294311 1 Li py - 100 -2.128180 6 Li py 16 -1.857126 1 Li py - 70 1.582741 5 Li px 130 1.579004 7 Li pz + 102 9.527311 6 Li s 10 7.840570 1 Li s + 14 -7.449885 1 Li s 98 -7.166313 6 Li s + 104 2.527268 6 Li py 12 2.291570 1 Li py + 100 -2.127578 6 Li py 16 -1.870210 1 Li py + 70 1.581987 5 Li px 130 1.578590 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.924366D-02 - MO Center= -3.1D-02, -3.8D-01, -7.2D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.930834D-02 + MO Center= -3.0D-02, -3.8D-01, -7.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.437366 1 Li pz 15 2.414956 1 Li px - 73 -2.034586 5 Li s 105 2.015154 6 Li pz - 131 2.016617 7 Li s 103 -1.961421 6 Li px - 74 1.916757 5 Li px 134 -1.868565 7 Li pz - 101 -1.839059 6 Li pz 99 1.808563 6 Li px + 17 -2.441487 1 Li pz 15 2.418751 1 Li px + 73 -2.019419 5 Li s 105 2.025646 6 Li pz + 131 2.001935 7 Li s 103 -1.971823 6 Li px + 74 1.922052 5 Li px 134 -1.873102 7 Li pz + 101 -1.841456 6 Li pz 99 1.810993 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.551912D-02 + Vector 54 Occ=0.000000D+00 E= 4.556353D-02 MO Center= -1.8D-01, -2.0D+00, -1.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.662996 6 Li s 14 30.473721 1 Li s - 98 7.498732 6 Li s 10 -6.021051 1 Li s - 15 5.004171 1 Li px 103 5.003859 6 Li px - 17 4.965291 1 Li pz 105 4.935687 6 Li pz - 101 -1.443357 6 Li pz 99 -1.434941 6 Li px + 102 -30.751931 6 Li s 14 30.531914 1 Li s + 98 7.502440 6 Li s 10 -6.023090 1 Li s + 15 5.012631 1 Li px 103 5.016128 6 Li px + 17 4.974089 1 Li pz 105 4.948355 6 Li pz + 101 -1.443083 6 Li pz 99 -1.434052 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.646680D-02 - MO Center= -2.8D-01, -1.3D+00, -2.8D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 4.649981D-02 + MO Center= -2.8D-01, -1.3D+00, -2.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.510078 7 Li s 69 3.423296 5 Li s - 13 2.125392 1 Li pz 11 -2.113219 1 Li px - 71 -1.653344 5 Li py 129 1.653035 7 Li py - 99 -1.550325 6 Li px 101 1.541543 6 Li pz - 131 -1.489997 7 Li s 73 1.467944 5 Li s + 127 -3.520258 7 Li s 69 3.433627 5 Li s + 13 2.126397 1 Li pz 11 -2.114548 1 Li px + 71 -1.658269 5 Li py 129 1.657930 7 Li py + 99 -1.548497 6 Li px 101 1.539189 6 Li pz + 131 -1.439211 7 Li s 73 1.418501 5 Li s - Vector 56 Occ=0.000000D+00 E= 5.186415D-02 + Vector 56 Occ=0.000000D+00 E= 5.189783D-02 MO Center= -2.2D-01, -9.2D-01, -2.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.777543 5 Li s 127 9.796328 7 Li s - 14 8.802163 1 Li s 10 -7.588086 1 Li s - 33 -5.821593 2 H s 131 -5.796602 7 Li s - 53 -5.761336 4 H s 73 -5.657086 5 Li s - 98 -4.100094 6 Li s 102 2.939482 6 Li s + 69 9.775641 5 Li s 127 9.794628 7 Li s + 14 8.871805 1 Li s 10 -7.588484 1 Li s + 131 -5.853871 7 Li s 33 -5.821957 2 H s + 53 -5.761473 4 H s 73 -5.714858 5 Li s + 98 -4.102233 6 Li s 102 2.986292 6 Li s - Vector 57 Occ=0.000000D+00 E= 5.821594D-02 - MO Center= 5.6D-02, 3.1D-01, 5.5D-02, r^2= 3.1D+01 + Vector 57 Occ=0.000000D+00 E= 5.834627D-02 + MO Center= 5.6D-02, 3.2D-01, 5.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.135214 5 Li s 131 -13.948342 7 Li s - 69 -5.564257 5 Li s 127 5.548247 7 Li s - 53 5.271106 4 H s 33 -5.163000 2 H s - 134 2.539703 7 Li pz 74 -2.526999 5 Li px - 76 2.372401 5 Li pz 132 -2.341980 7 Li px + 73 14.270402 5 Li s 131 -14.079347 7 Li s + 69 -5.564429 5 Li s 127 5.549560 7 Li s + 53 5.270556 4 H s 33 -5.161078 2 H s + 74 -2.552490 5 Li px 134 2.564979 7 Li pz + 76 2.398387 5 Li pz 132 -2.367370 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.444090D-02 - MO Center= 4.6D-02, -8.9D-01, 2.7D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 6.447389D-02 + MO Center= 4.7D-02, -8.9D-01, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.917977 1 Li s 131 -4.396247 7 Li s - 73 -4.204072 5 Li s 102 4.172133 6 Li s - 10 4.065031 1 Li s 33 -3.510153 2 H s - 69 -3.417286 5 Li s 53 -3.393381 4 H s - 127 -3.294209 7 Li s 98 3.203722 6 Li s + 14 4.907857 1 Li s 131 -4.398645 7 Li s + 73 -4.197551 5 Li s 102 4.178368 6 Li s + 10 4.065672 1 Li s 33 -3.500222 2 H s + 69 -3.430073 5 Li s 53 -3.381336 4 H s + 127 -3.304521 7 Li s 98 3.205770 6 Li s - Vector 59 Occ=0.000000D+00 E= 7.322328D-02 - MO Center= -2.6D-01, -5.8D-01, -2.6D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.323988D-02 + MO Center= -2.5D-01, -5.8D-01, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.177258 6 Li s 14 -20.804870 1 Li s - 10 -4.735489 1 Li s 103 -3.234105 6 Li px - 105 -3.177687 6 Li pz 98 3.081230 6 Li s - 15 -2.695838 1 Li px 17 -2.671689 1 Li pz - 104 2.516521 6 Li py 11 -2.383801 1 Li px + 102 24.236904 6 Li s 14 -20.875461 1 Li s + 10 -4.733206 1 Li s 103 -3.241617 6 Li px + 105 -3.185309 6 Li pz 98 3.077726 6 Li s + 15 -2.705189 1 Li px 17 -2.681054 1 Li pz + 104 2.522906 6 Li py 11 -2.384686 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.835300D-02 - MO Center= 1.6D-01, -5.4D-01, 1.5D-01, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 7.839403D-02 + MO Center= 1.6D-01, -5.3D-01, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.220183 1 Li s 73 -6.037865 5 Li s - 131 -6.035281 7 Li s 33 4.677362 2 H s - 53 4.681376 4 H s 98 -4.025679 6 Li s - 15 1.803985 1 Li px 16 1.792423 1 Li py - 17 1.788315 1 Li pz 69 -1.745199 5 Li s + 14 12.203973 1 Li s 73 -6.052129 5 Li s + 131 -6.048512 7 Li s 33 4.684752 2 H s + 53 4.688498 4 H s 98 -4.031061 6 Li s + 15 1.801927 1 Li px 16 1.794394 1 Li py + 17 1.786119 1 Li pz 69 -1.738264 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.202963D-01 + Vector 61 Occ=0.000000D+00 E= 1.203277D-01 MO Center= -1.4D-01, -1.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.616666 5 Li s 127 2.618572 7 Li s - 14 1.772019 1 Li s 43 -1.447797 3 H s - 10 -1.155962 1 Li s 130 -0.951910 7 Li pz - 70 -0.932576 5 Li px 72 0.931583 5 Li pz - 128 0.917695 7 Li px 85 -0.886174 5 Li dxz + 69 2.618317 5 Li s 127 2.620113 7 Li s + 14 1.783539 1 Li s 43 -1.448735 3 H s + 10 -1.156763 1 Li s 130 -0.952819 7 Li pz + 70 -0.933465 5 Li px 72 0.932543 5 Li pz + 128 0.918607 7 Li px 85 -0.886075 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.222818D-01 + Vector 62 Occ=0.000000D+00 E= 1.222938D-01 MO Center= -6.2D-02, 2.8D-01, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.531327 7 Li dxy 84 0.519839 5 Li dxy - 87 0.518012 5 Li dyz 145 -0.516194 7 Li dyz - 141 -0.481317 7 Li dxx 88 0.476268 5 Li dzz - 83 -0.455686 5 Li dxx 146 0.445901 7 Li dzz - 131 -0.323236 7 Li s 73 0.290249 5 Li s + 142 -0.531460 7 Li dxy 84 0.519764 5 Li dxy + 87 0.518056 5 Li dyz 145 -0.516261 7 Li dyz + 141 -0.481437 7 Li dxx 88 0.476263 5 Li dzz + 83 -0.455749 5 Li dxx 146 0.445900 7 Li dzz + 131 -0.325508 7 Li s 73 0.291790 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.266985D-01 + Vector 63 Occ=0.000000D+00 E= 1.267280D-01 MO Center= 5.8D-02, -3.8D-01, 7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.968154 8 H s 43 -1.533473 3 H s - 69 -0.737799 5 Li s 127 -0.741313 7 Li s - 98 -0.636437 6 Li s 27 0.605975 1 Li dyy - 100 -0.599060 6 Li py 84 -0.570893 5 Li dxy - 145 -0.572884 7 Li dyz 142 -0.512718 7 Li dxy + 150 1.968697 8 H s 43 -1.533585 3 H s + 69 -0.738977 5 Li s 127 -0.742432 7 Li s + 98 -0.637068 6 Li s 27 0.606097 1 Li dyy + 100 -0.598959 6 Li py 84 -0.570897 5 Li dxy + 145 -0.572889 7 Li dyz 142 -0.512682 7 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.436634D-01 - MO Center= 2.6D-02, 5.9D-02, 3.0D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.436655D-01 + MO Center= 2.6D-02, 6.0D-02, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.080202 2 H s 53 -3.063280 4 H s - 85 -0.634398 5 Li dxz 143 0.628608 7 Li dxz - 87 0.587335 5 Li dyz 142 -0.580777 7 Li dxy - 144 -0.555258 7 Li dyy 86 0.549016 5 Li dyy - 97 -0.498248 6 Li pz 95 0.490955 6 Li px + 33 3.081743 2 H s 53 -3.064724 4 H s + 85 -0.634607 5 Li dxz 143 0.628817 7 Li dxz + 87 0.587321 5 Li dyz 142 -0.580785 7 Li dxy + 144 -0.555093 7 Li dyy 86 0.548847 5 Li dyy + 97 -0.498373 6 Li pz 95 0.491079 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.578709D-01 + Vector 65 Occ=0.000000D+00 E= 1.578602D-01 MO Center= -1.5D-01, -6.0D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.769033 5 Li dxy 145 -0.753803 7 Li dyz - 28 -0.577673 1 Li dyz 25 0.569183 1 Li dxy - 9 0.538231 1 Li pz 7 -0.531279 1 Li px - 116 0.528627 6 Li dyz 113 -0.522922 6 Li dxy - 142 -0.509014 7 Li dxy 87 0.494895 5 Li dyz + 84 0.768925 5 Li dxy 145 -0.753689 7 Li dyz + 28 -0.577664 1 Li dyz 25 0.569175 1 Li dxy + 9 0.538193 1 Li pz 7 -0.531265 1 Li px + 116 0.528609 6 Li dyz 113 -0.522903 6 Li dxy + 142 -0.508865 7 Li dxy 87 0.494753 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.733336D-01 - MO Center= 2.3D-04, -6.6D-01, -3.3D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.733707D-01 + MO Center= 2.3D-04, -6.5D-01, -3.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.541022 1 Li s 69 -2.980367 5 Li s - 127 -2.984233 7 Li s 98 2.634065 6 Li s - 32 -1.464803 2 H s 52 -1.458759 4 H s - 12 1.412263 1 Li py 100 1.251656 6 Li py - 33 0.969732 2 H s 53 0.955820 4 H s + 10 3.539193 1 Li s 69 -2.980187 5 Li s + 127 -2.984121 7 Li s 98 2.632940 6 Li s + 32 -1.464213 2 H s 52 -1.458142 4 H s + 12 1.411783 1 Li py 100 1.251153 6 Li py + 33 0.969641 2 H s 53 0.955649 4 H s - Vector 67 Occ=0.000000D+00 E= 1.857016D-01 + Vector 67 Occ=0.000000D+00 E= 1.856970D-01 MO Center= 1.1D-01, -3.2D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.303762 4 H s 33 1.273605 2 H s - 73 0.957335 5 Li s 131 -0.956971 7 Li s - 32 -0.741059 2 H s 52 0.744528 4 H s - 145 0.706932 7 Li dyz 84 -0.687042 5 Li dxy - 87 0.669734 5 Li dyz 142 -0.667676 7 Li dxy + 53 -1.304288 4 H s 33 1.274084 2 H s + 73 0.961266 5 Li s 131 -0.960900 7 Li s + 32 -0.740659 2 H s 52 0.744114 4 H s + 145 0.706743 7 Li dyz 84 -0.686835 5 Li dxy + 87 0.669450 5 Li dyz 142 -0.667401 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.003398D-01 + Vector 68 Occ=0.000000D+00 E= 2.003766D-01 MO Center= 2.5D-02, 1.4D-01, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.007529 2 H s 53 -2.007716 4 H s - 73 -1.757981 5 Li s 131 1.731799 7 Li s - 127 1.511944 7 Li s 69 -1.484845 5 Li s - 85 1.153917 5 Li dxz 143 -1.155303 7 Li dxz - 130 -1.055686 7 Li pz 70 1.034807 5 Li px + 33 2.009466 2 H s 53 -2.009591 4 H s + 73 -1.748947 5 Li s 131 1.722701 7 Li s + 127 1.511752 7 Li s 69 -1.484503 5 Li s + 85 1.153552 5 Li dxz 143 -1.154957 7 Li dxz + 130 -1.055868 7 Li pz 70 1.034955 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.076724D-01 + Vector 69 Occ=0.000000D+00 E= 2.076837D-01 MO Center= -2.9D-01, -9.2D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.004756 4 H s 131 -0.920576 7 Li s - 33 -0.893719 2 H s 73 0.886977 5 Li s - 24 -0.796588 1 Li dxx 29 0.796050 1 Li dzz - 28 -0.640541 1 Li dyz 112 -0.641899 6 Li dxx - 117 0.636639 6 Li dzz 25 0.621572 1 Li dxy + 53 1.007385 4 H s 131 -0.920114 7 Li s + 33 -0.895524 2 H s 73 0.886362 5 Li s + 24 -0.796546 1 Li dxx 29 0.796015 1 Li dzz + 28 -0.640590 1 Li dyz 112 -0.641733 6 Li dxx + 117 0.636432 6 Li dzz 25 0.621633 1 Li dxy - Vector 70 Occ=0.000000D+00 E= 2.100655D-01 + Vector 70 Occ=0.000000D+00 E= 2.100872D-01 MO Center= 1.1D-01, -1.1D+00, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.013634 5 Li s 33 1.999731 2 H s - 127 -1.993567 7 Li s 53 1.899880 4 H s - 26 1.130389 1 Li dxz 114 1.016388 6 Li dxz - 10 0.987099 1 Li s 98 0.919965 6 Li s - 52 -0.882109 4 H s 32 -0.870742 2 H s + 33 2.008066 2 H s 69 -2.018082 5 Li s + 127 -1.997972 7 Li s 53 1.907627 4 H s + 26 1.130419 1 Li dxz 114 1.015924 6 Li dxz + 10 0.984736 1 Li s 98 0.917463 6 Li s + 52 -0.879394 4 H s 32 -0.867933 2 H s - Vector 71 Occ=0.000000D+00 E= 2.184235D-01 + Vector 71 Occ=0.000000D+00 E= 2.184359D-01 MO Center= -1.9D-01, -4.8D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.101821 6 Li s 14 -1.684307 1 Li s - 10 -1.285063 1 Li s 98 0.824299 6 Li s - 6 0.805832 1 Li s 11 -0.805211 1 Li px - 7 0.793130 1 Li px 13 -0.792976 1 Li pz - 95 0.795897 6 Li px 97 0.784064 6 Li pz + 102 2.103122 6 Li s 14 -1.688046 1 Li s + 10 -1.283691 1 Li s 98 0.824225 6 Li s + 6 0.806024 1 Li s 11 -0.805114 1 Li px + 7 0.793343 1 Li px 13 -0.792883 1 Li pz + 95 0.795174 6 Li px 97 0.783361 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.273840D-01 + Vector 72 Occ=0.000000D+00 E= 2.273959D-01 MO Center= 6.5D-02, -2.6D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.559376 2 H s 53 4.543657 4 H s - 98 -3.791499 6 Li s 10 -3.510993 1 Li s - 102 3.298780 6 Li s 14 3.073481 1 Li s - 73 -2.944384 5 Li s 131 -2.939541 7 Li s - 32 2.791048 2 H s 52 2.792169 4 H s + 33 4.560054 2 H s 53 4.544299 4 H s + 98 -3.795248 6 Li s 10 -3.514853 1 Li s + 102 3.305896 6 Li s 14 3.076541 1 Li s + 73 -2.949307 5 Li s 131 -2.944411 7 Li s + 32 2.792943 2 H s 52 2.794028 4 H s - Vector 73 Occ=0.000000D+00 E= 2.355294D-01 - MO Center= -4.4D-02, -6.4D-01, -4.8D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.355153D-01 + MO Center= -4.5D-02, -6.4D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.262893 1 Li s 10 -1.774608 1 Li s - 102 -0.965666 6 Li s 84 0.909612 5 Li dxy - 142 0.894019 7 Li dxy 145 0.890961 7 Li dyz - 87 0.878301 5 Li dyz 6 -0.805711 1 Li s - 7 -0.791886 1 Li px 9 -0.779803 1 Li pz + 14 2.265804 1 Li s 10 -1.777338 1 Li s + 102 -0.964711 6 Li s 84 0.909707 5 Li dxy + 142 0.894036 7 Li dxy 145 0.891044 7 Li dyz + 87 0.878315 5 Li dyz 6 -0.805579 1 Li s + 7 -0.792120 1 Li px 9 -0.780031 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.546876D-01 + Vector 74 Occ=0.000000D+00 E= 2.547028D-01 MO Center= -7.3D-02, -4.2D-01, -8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.566038 2 H s 53 1.541054 4 H s - 98 -0.865959 6 Li s 26 0.737268 1 Li dxz - 85 0.725402 5 Li dxz 114 0.725269 6 Li dxz - 143 0.716799 7 Li dxz 127 -0.636742 7 Li s - 42 0.631863 3 H s 69 -0.631217 5 Li s + 33 1.567577 2 H s 53 1.542357 4 H s + 98 -0.864043 6 Li s 26 0.737069 1 Li dxz + 85 0.726091 5 Li dxz 114 0.725038 6 Li dxz + 143 0.717484 7 Li dxz 127 -0.640345 7 Li s + 42 0.632673 3 H s 69 -0.634675 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.820709D-01 + Vector 75 Occ=0.000000D+00 E= 2.820829D-01 MO Center= 4.5D-02, -6.0D-01, 7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.370329 7 Li s 73 4.314533 5 Li s - 127 3.830500 7 Li s 69 -3.762282 5 Li s - 32 -2.386044 2 H s 52 2.297925 4 H s - 123 1.930281 7 Li s 65 -1.887264 5 Li s - 125 -1.785134 7 Li py 33 -1.749221 2 H s + 131 -4.372851 7 Li s 73 4.316824 5 Li s + 127 3.831390 7 Li s 69 -3.762992 5 Li s + 32 -2.382270 2 H s 52 2.293753 4 H s + 123 1.928027 7 Li s 65 -1.884760 5 Li s + 125 -1.782887 7 Li py 33 -1.749533 2 H s - Vector 76 Occ=0.000000D+00 E= 2.887018D-01 - MO Center= 2.5D-01, -1.7D-01, 2.2D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.887081D-01 + MO Center= 2.5D-01, -1.7D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.695721 6 Li s 73 2.955506 5 Li s - 102 -2.913840 6 Li s 131 2.884543 7 Li s - 69 -2.808513 5 Li s 52 2.758925 4 H s - 127 -2.761270 7 Li s 32 2.712202 2 H s - 14 -2.546638 1 Li s 65 -1.501236 5 Li s + 98 4.732373 6 Li s 73 2.945695 5 Li s + 102 -2.923688 6 Li s 131 2.875892 7 Li s + 69 -2.791882 5 Li s 52 2.746860 4 H s + 127 -2.745612 7 Li s 32 2.700874 2 H s + 14 -2.520252 1 Li s 65 -1.492363 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.892830D-01 - MO Center= -2.9D-01, -4.3D-01, -3.0D-01, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 2.892858D-01 + MO Center= -3.0D-01, -4.3D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.754540 1 Li s 98 -4.199209 6 Li s - 14 -3.598206 1 Li s 73 1.812060 5 Li s - 69 -1.753943 5 Li s 131 1.671750 7 Li s - 127 -1.654022 7 Li s 25 1.483085 1 Li dxy - 52 1.463067 4 H s 28 1.431788 1 Li dyz + 10 6.743351 1 Li s 98 -4.156110 6 Li s + 14 -3.627427 1 Li s 73 1.842837 5 Li s + 69 -1.779157 5 Li s 131 1.700720 7 Li s + 127 -1.678036 7 Li s 25 1.483915 1 Li dxy + 52 1.489115 4 H s 28 1.432327 1 Li dyz - Vector 78 Occ=0.000000D+00 E= 3.174865D-01 + Vector 78 Occ=0.000000D+00 E= 3.174977D-01 MO Center= 2.2D-01, -2.8D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.280889 7 Li s 73 4.219436 5 Li s - 32 -2.833549 2 H s 52 2.821827 4 H s - 123 1.693476 7 Li s 65 -1.680230 5 Li s - 67 1.451589 5 Li py 125 -1.455403 7 Li py - 112 1.152608 6 Li dxx 117 -1.153321 6 Li dzz + 131 -4.275906 7 Li s 73 4.214718 5 Li s + 32 -2.828600 2 H s 52 2.817037 4 H s + 123 1.691981 7 Li s 65 -1.678805 5 Li s + 67 1.449464 5 Li py 125 -1.453197 7 Li py + 112 1.152180 6 Li dxx 117 -1.152907 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.230416D-01 + Vector 79 Occ=0.000000D+00 E= 3.230417D-01 MO Center= -2.7D-01, 1.5D+00, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.645946 1 Li s 131 -5.441486 7 Li s - 73 -3.384036 5 Li s 102 2.746813 6 Li s - 43 1.870154 3 H s 42 -1.639990 3 H s - 149 -1.614492 8 H s 69 -1.457181 5 Li s - 150 1.441538 8 H s 98 1.335859 6 Li s + 14 5.649303 1 Li s 131 -5.449037 7 Li s + 73 -3.382439 5 Li s 102 2.749666 6 Li s + 43 1.871466 3 H s 42 -1.640519 3 H s + 149 -1.614983 8 H s 69 -1.461347 5 Li s + 150 1.442382 8 H s 98 1.335879 6 Li s - Vector 80 Occ=0.000000D+00 E= 3.233726D-01 - MO Center= -6.4D-02, -1.8D-01, -6.0D-01, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.233754D-01 + MO Center= -6.3D-02, -1.7D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.623466 5 Li s 32 -2.475298 2 H s - 52 2.345590 4 H s 14 -1.923826 1 Li s - 131 -1.592288 7 Li s 65 -1.285723 5 Li s - 29 1.221483 1 Li dzz 123 1.141742 7 Li s - 67 1.126404 5 Li py 9 1.010282 1 Li pz + 73 4.640374 5 Li s 32 -2.486664 2 H s + 52 2.356574 4 H s 14 -1.922430 1 Li s + 131 -1.611193 7 Li s 65 -1.293116 5 Li s + 29 1.222262 1 Li dzz 123 1.149571 7 Li s + 67 1.131630 5 Li py 9 1.011110 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.373485D-01 - MO Center= 1.1D-02, -9.9D-01, 5.0D-03, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.373480D-01 + MO Center= 1.1D-02, -9.9D-01, 4.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.859918 6 Li s 14 -7.502232 1 Li s - 10 3.709839 1 Li s 98 -3.054697 6 Li s - 26 2.710509 1 Li dxz 114 -2.687198 6 Li dxz - 95 2.128507 6 Li px 97 2.090914 6 Li pz - 7 2.028575 1 Li px 9 1.990502 1 Li pz + 102 8.858983 6 Li s 14 -7.500880 1 Li s + 10 3.708569 1 Li s 98 -3.054635 6 Li s + 26 2.710091 1 Li dxz 114 -2.686867 6 Li dxz + 95 2.127520 6 Li px 97 2.089941 6 Li pz + 7 2.027522 1 Li px 9 1.989452 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.469604D-01 - MO Center= -2.8D-03, 1.5D+00, 1.3D-02, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.469779D-01 + MO Center= -2.6D-03, 1.5D+00, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.851648 5 Li s 127 3.853205 7 Li s - 65 2.966871 5 Li s 123 2.968501 7 Li s - 14 -2.791651 1 Li s 98 -2.502738 6 Li s - 43 -1.697637 3 H s 10 -1.608413 1 Li s - 73 1.486755 5 Li s 131 1.474483 7 Li s + 69 3.851352 5 Li s 127 3.852770 7 Li s + 65 2.967149 5 Li s 123 2.968607 7 Li s + 14 -2.790685 1 Li s 98 -2.501241 6 Li s + 43 -1.698218 3 H s 10 -1.608698 1 Li s + 73 1.488661 5 Li s 131 1.476854 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.577762D-01 + Vector 83 Occ=0.000000D+00 E= 3.577896D-01 MO Center= 1.0D-01, 1.4D-01, 9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.215975 5 Li s 131 -5.213303 7 Li s - 32 2.550446 2 H s 52 -2.539788 4 H s - 33 1.913654 2 H s 53 -1.884640 4 H s - 65 -1.871171 5 Li s 123 1.857500 7 Li s - 86 1.830488 5 Li dyy 144 -1.826950 7 Li dyy + 73 5.217107 5 Li s 131 -5.214394 7 Li s + 32 2.551861 2 H s 52 -2.541109 4 H s + 33 1.917651 2 H s 53 -1.888419 4 H s + 65 -1.870646 5 Li s 123 1.857034 7 Li s + 86 1.830394 5 Li dyy 144 -1.826958 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.818352D-01 + Vector 84 Occ=0.000000D+00 E= 3.818532D-01 MO Center= -4.3D-01, -8.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.219579 1 Li s 102 -13.718019 6 Li s - 7 -1.955245 1 Li px 9 -1.929681 1 Li pz - 103 1.847713 6 Li px 15 1.828874 1 Li px - 17 1.806017 1 Li pz 105 1.811135 6 Li pz - 95 -1.780320 6 Li px 97 -1.758898 6 Li pz + 14 14.234264 1 Li s 102 -13.731825 6 Li s + 7 -1.956111 1 Li px 9 -1.930533 1 Li pz + 103 1.849696 6 Li px 15 1.831003 1 Li px + 17 1.808080 1 Li pz 105 1.813053 6 Li pz + 95 -1.780896 6 Li px 97 -1.759495 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.844437D-01 + Vector 85 Occ=0.000000D+00 E= 3.844821D-01 MO Center= -4.9D-02, -4.1D-02, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.727236 5 Li s 131 -5.693202 7 Li s - 123 1.597087 7 Li s 65 -1.583776 5 Li s - 69 -1.378847 5 Li s 127 1.384918 7 Li s - 75 -1.088301 5 Li py 133 1.078411 7 Li py - 15 -0.840460 1 Li px 17 0.837826 1 Li pz + 73 5.729524 5 Li s 131 -5.695380 7 Li s + 123 1.595868 7 Li s 65 -1.582568 5 Li s + 69 -1.379167 5 Li s 127 1.385213 7 Li s + 75 -1.089243 5 Li py 133 1.079327 7 Li py + 15 -0.840714 1 Li px 17 0.838174 1 Li pz - Vector 86 Occ=0.000000D+00 E= 3.891160D-01 + Vector 86 Occ=0.000000D+00 E= 3.891485D-01 MO Center= 2.3D-01, -6.6D-02, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.409414 1 Li s 102 -3.773048 6 Li s - 67 -1.022385 5 Li py 94 1.019718 6 Li s - 125 -1.017598 7 Li py 131 -0.829605 7 Li s - 17 0.748087 1 Li pz 15 0.738579 1 Li px - 65 -0.734778 5 Li s 95 -0.725465 6 Li px + 14 5.409238 1 Li s 102 -3.768618 6 Li s + 67 -1.023264 5 Li py 94 1.021254 6 Li s + 125 -1.018439 7 Li py 131 -0.831844 7 Li s + 17 0.748105 1 Li pz 15 0.738587 1 Li px + 65 -0.734827 5 Li s 95 -0.725264 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.967576D-01 + Vector 87 Occ=0.000000D+00 E= 3.967691D-01 MO Center= -3.4D-02, 4.2D-01, -2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.958264 4 H s 32 0.948101 2 H s - 124 -0.924605 7 Li px 68 0.912321 5 Li pz - 66 0.865522 5 Li px 126 -0.851031 7 Li pz - 120 0.672310 7 Li px 64 -0.665145 5 Li pz - 65 0.655838 5 Li s 123 -0.640347 7 Li s + 52 -0.956978 4 H s 32 0.946798 2 H s + 124 -0.924574 7 Li px 68 0.912294 5 Li pz + 66 0.865080 5 Li px 126 -0.850598 7 Li pz + 120 0.672346 7 Li px 64 -0.665194 5 Li pz + 65 0.655588 5 Li s 123 -0.640023 7 Li s - Vector 88 Occ=0.000000D+00 E= 4.002992D-01 + Vector 88 Occ=0.000000D+00 E= 4.003121D-01 MO Center= 1.3D-01, -1.4D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.276577 6 Li s 73 -4.574090 5 Li s - 131 -4.552067 7 Li s 14 4.489186 1 Li s - 94 -3.787709 6 Li s 6 -3.600078 1 Li s - 10 -2.813504 1 Li s 98 -2.694558 6 Li s - 69 2.140031 5 Li s 127 2.134986 7 Li s + 102 5.281045 6 Li s 73 -4.576236 5 Li s + 131 -4.554081 7 Li s 14 4.488829 1 Li s + 94 -3.787461 6 Li s 6 -3.599337 1 Li s + 10 -2.812800 1 Li s 98 -2.694577 6 Li s + 69 2.140073 5 Li s 127 2.135007 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.097803D-01 - MO Center= 9.0D-02, -8.4D-01, 8.5D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.097998D-01 + MO Center= 9.0D-02, -8.5D-01, 8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 2.875290 6 Li s 6 -2.574430 1 Li s - 98 2.321230 6 Li s 10 -2.096987 1 Li s - 14 1.968533 1 Li s 115 -1.475123 6 Li dyy - 149 1.446703 8 H s 102 -1.396647 6 Li s - 42 -1.211848 3 H s 112 -1.207509 6 Li dxx + 94 2.877930 6 Li s 6 -2.577803 1 Li s + 98 2.322797 6 Li s 10 -2.098962 1 Li s + 14 1.973794 1 Li s 115 -1.476214 6 Li dyy + 149 1.443189 8 H s 102 -1.405844 6 Li s + 42 -1.208854 3 H s 112 -1.209396 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.187569D-01 - MO Center= -1.5D-01, -1.1D+00, -4.4D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.187724D-01 + MO Center= -1.5D-01, -1.1D+00, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.171083 2 H s 52 -4.732069 4 H s - 73 2.692782 5 Li s 131 -2.557091 7 Li s - 95 2.299077 6 Li px 97 -2.260896 6 Li pz - 9 -2.082944 1 Li pz 7 2.007414 1 Li px - 112 -1.152248 6 Li dxx 117 1.081646 6 Li dzz + 32 5.163905 2 H s 52 -4.734574 4 H s + 73 2.692136 5 Li s 131 -2.561532 7 Li s + 95 2.298283 6 Li px 97 -2.261697 6 Li pz + 9 -2.082651 1 Li pz 7 2.007799 1 Li px + 112 -1.150844 6 Li dxx 117 1.082598 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.197543D-01 - MO Center= -7.5D-02, -1.3D-01, -2.0D-01, r^2= 9.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.197963D-01 + MO Center= -7.7D-02, -1.3D-01, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.097058 4 H s 14 -2.355028 1 Li s - 32 2.285895 2 H s 123 1.582898 7 Li s - 65 1.490383 5 Li s 86 -1.466817 5 Li dyy - 144 -1.393458 7 Li dyy 131 1.376560 7 Li s - 67 1.277137 5 Li py 146 -1.275563 7 Li dzz + 52 3.088533 4 H s 14 -2.348101 1 Li s + 32 2.295780 2 H s 123 1.583044 7 Li s + 65 1.492803 5 Li s 86 -1.467087 5 Li dyy + 144 -1.394961 7 Li dyy 131 1.368068 7 Li s + 67 1.276838 5 Li py 146 -1.275806 7 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.302058D-01 + Vector 92 Occ=0.000000D+00 E= 4.302396D-01 MO Center= -5.2D-02, 1.1D+00, -4.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.306401 6 Li s 42 3.174421 3 H s - 149 -2.976875 8 H s 14 2.797025 1 Li s - 43 -2.465413 3 H s 150 2.306566 8 H s - 6 -1.951201 1 Li s 94 1.759181 6 Li s - 27 1.271982 1 Li dyy 29 1.262058 1 Li dzz + 102 -3.307698 6 Li s 42 3.176672 3 H s + 149 -2.978024 8 H s 14 2.795260 1 Li s + 43 -2.466697 3 H s 150 2.307809 8 H s + 6 -1.946753 1 Li s 94 1.755656 6 Li s + 27 1.269458 1 Li dyy 29 1.259093 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.375234D-01 + Vector 93 Occ=0.000000D+00 E= 4.375162D-01 MO Center= -1.2D-01, -9.3D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.941379 1 Li s 52 2.206773 4 H s - 69 2.199406 5 Li s 127 2.199083 7 Li s - 32 2.158075 2 H s 73 -1.886883 5 Li s - 131 -1.855480 7 Li s 10 -1.613864 1 Li s - 33 -1.453520 2 H s 53 -1.456674 4 H s + 14 2.947465 1 Li s 52 2.204167 4 H s + 69 2.198371 5 Li s 127 2.198066 7 Li s + 32 2.155130 2 H s 73 -1.891300 5 Li s + 131 -1.859531 7 Li s 10 -1.614343 1 Li s + 33 -1.450670 2 H s 53 -1.453809 4 H s - Vector 94 Occ=0.000000D+00 E= 4.497249D-01 + Vector 94 Occ=0.000000D+00 E= 4.497536D-01 MO Center= 1.4D-01, -3.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.954281 6 Li s 14 -5.142318 1 Li s - 149 1.788456 8 H s 42 -1.779104 3 H s - 150 -1.725086 8 H s 43 1.699912 3 H s - 26 -1.598836 1 Li dxz 114 1.569716 6 Li dxz - 96 -1.404896 6 Li py 95 -1.303383 6 Li px + 102 5.953357 6 Li s 14 -5.141289 1 Li s + 149 1.790580 8 H s 42 -1.781012 3 H s + 150 -1.726735 8 H s 43 1.701842 3 H s + 26 -1.598539 1 Li dxz 114 1.569744 6 Li dxz + 96 -1.403895 6 Li py 95 -1.303958 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.695665D-01 + Vector 95 Occ=0.000000D+00 E= 4.695628D-01 MO Center= 5.9D-02, -1.0D+00, 7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.764848 2 H s 52 -2.644832 4 H s - 33 -2.591184 2 H s 53 2.454631 4 H s - 67 -1.927406 5 Li py 125 1.884706 7 Li py - 86 1.545069 5 Li dyy 144 -1.511953 7 Li dyy - 65 -1.379411 5 Li s 123 1.340306 7 Li s + 32 2.770719 2 H s 52 -2.650951 4 H s + 33 -2.590671 2 H s 53 2.454902 4 H s + 67 -1.927379 5 Li py 125 1.884927 7 Li py + 86 1.545756 5 Li dyy 144 -1.512827 7 Li dyy + 65 -1.378678 5 Li s 123 1.339788 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.774605D-01 + Vector 96 Occ=0.000000D+00 E= 4.774697D-01 MO Center= 1.9D-02, -1.0D+00, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.655453 4 H s 33 4.571583 2 H s - 52 -3.168657 4 H s 32 -3.119599 2 H s - 69 -2.122537 5 Li s 127 -2.079271 7 Li s - 102 1.879336 6 Li s 98 -1.646441 6 Li s - 29 1.399551 1 Li dzz 24 1.377143 1 Li dxx + 53 4.655373 4 H s 33 4.571829 2 H s + 52 -3.171553 4 H s 32 -3.122874 2 H s + 69 -2.120773 5 Li s 127 -2.077765 7 Li s + 102 1.882228 6 Li s 98 -1.648406 6 Li s + 29 1.399747 1 Li dzz 24 1.377463 1 Li dxx - Vector 97 Occ=0.000000D+00 E= 4.931120D-01 + Vector 97 Occ=0.000000D+00 E= 4.931013D-01 MO Center= -1.6D-01, -1.1D+00, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.288784 1 Li pz 7 2.243495 1 Li px - 97 1.644005 6 Li pz 95 -1.621093 6 Li px - 66 1.258106 5 Li px 126 -1.255078 7 Li pz - 28 -1.235896 1 Li dyz 25 1.221216 1 Li dxy - 84 -1.041098 5 Li dxy 145 1.030724 7 Li dyz + 9 -2.288112 1 Li pz 7 2.242874 1 Li px + 97 1.643711 6 Li pz 95 -1.620733 6 Li px + 66 1.257599 5 Li px 126 -1.254598 7 Li pz + 28 -1.235599 1 Li dyz 25 1.220909 1 Li dxy + 84 -1.040729 5 Li dxy 145 1.030393 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.163458D-01 + Vector 98 Occ=0.000000D+00 E= 5.163604D-01 MO Center= -3.1D-02, -1.7D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.686222 1 Li s 102 -9.723033 6 Li s - 95 -3.569078 6 Li px 7 -3.524112 1 Li px - 97 -3.500082 6 Li pz 9 -3.458172 1 Li pz - 112 3.141923 6 Li dxx 117 3.100574 6 Li dzz - 24 -3.041583 1 Li dxx 29 -3.001120 1 Li dzz + 14 9.689044 1 Li s 102 -9.725318 6 Li s + 95 -3.568984 6 Li px 7 -3.524007 1 Li px + 97 -3.499915 6 Li pz 9 -3.458059 1 Li pz + 112 3.141787 6 Li dxx 117 3.100406 6 Li dzz + 24 -3.041400 1 Li dxx 29 -3.000937 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.421861D-01 + MO Center= -3.8D-02, 1.1D-01, -3.8D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.351647 5 Li s 131 -3.333589 7 Li s + 33 -2.153690 2 H s 53 2.140176 4 H s + 65 1.876343 5 Li s 123 -1.877148 7 Li s + 67 1.490589 5 Li py 125 -1.465689 7 Li py + 87 1.231199 5 Li dyz 86 -1.216040 5 Li dyy + + Vector 100 Occ=0.000000D+00 E= 6.249394D-01 + MO Center= 3.3D-02, -1.1D-01, 3.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.699212 6 Li s 6 2.559491 1 Li s + 33 2.304528 2 H s 53 2.295558 4 H s + 102 1.925935 6 Li s 112 -1.495973 6 Li dxx + 117 -1.495693 6 Li dzz 98 -1.423610 6 Li s + 73 -1.346615 5 Li s 131 -1.345087 7 Li s + + Vector 101 Occ=0.000000D+00 E= 6.551788D-01 + MO Center= 4.1D-02, 1.4D+00, 5.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.029170 7 Li s 65 2.017159 5 Li s + 73 1.572699 5 Li s 131 -1.556821 7 Li s + 88 -1.196481 5 Li dzz 141 1.189587 7 Li dxx + 144 1.085239 7 Li dyy 146 1.089352 7 Li dzz + 83 -1.079322 5 Li dxx 86 -1.083843 5 Li dyy + + Vector 102 Occ=0.000000D+00 E= 7.566140D-01 + MO Center= -1.4D-02, -9.3D-01, -7.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.108232 4 H s 32 2.984494 2 H s + 65 -1.094375 5 Li s 123 0.975761 7 Li s + 29 -0.879585 1 Li dzz 112 -0.769138 6 Li dxx + 9 -0.733662 1 Li pz 73 -0.723061 5 Li s + 88 0.685120 5 Li dzz 24 0.672676 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.588486D-01 + MO Center= -7.1D-02, 5.0D-01, -2.1D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.996975 1 Li s 131 -2.603390 7 Li s + 73 -2.545118 5 Li s 6 2.423463 1 Li s + 102 2.167582 6 Li s 94 2.082409 6 Li s + 8 -2.056215 1 Li py 126 -1.964239 7 Li pz + 27 -1.895444 1 Li dyy 66 -1.882075 5 Li px + + Vector 104 Occ=0.000000D+00 E= 7.853294D-01 + MO Center= 5.0D-02, -1.0D+00, 2.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.860153 6 Li dxx 24 0.848920 1 Li dxx + 117 -0.846944 6 Li dzz 7 0.815004 1 Li px + 29 -0.809267 1 Li dzz 9 -0.786864 1 Li pz + 97 0.736581 6 Li pz 95 -0.716789 6 Li px + 37 -0.654063 2 H px 59 0.649683 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.925443D-01 + MO Center= 1.6D-02, -9.3D-01, 2.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.050785 1 Li s 102 -3.361889 6 Li s + 94 1.995898 6 Li s 7 -1.449785 1 Li px + 9 -1.440052 1 Li pz 95 -1.132565 6 Li px + 97 -1.112943 6 Li pz 6 -0.896854 1 Li s + 10 0.899878 1 Li s 98 -0.890067 6 Li s + + Vector 106 Occ=0.000000D+00 E= 8.299020D-01 + MO Center= 6.5D-02, 1.8D+00, 8.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.746828 1 Li s 123 -1.659756 7 Li s + 65 -1.636335 5 Li s 73 -1.490223 5 Li s + 131 -1.470830 7 Li s 149 -1.322572 8 H s + 42 -1.294043 3 H s 88 1.063060 5 Li dzz + 141 1.053420 7 Li dxx 146 1.023013 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.528011D-01 + MO Center= 7.7D-02, 2.0D+00, 8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.816330 8 H pz 49 -0.804953 3 H pz + 154 -0.805576 8 H px 47 0.794824 3 H px + 97 0.521639 6 Li pz 95 -0.514427 6 Li px + 7 0.464741 1 Li px 9 -0.464612 1 Li pz + 66 0.420621 5 Li px 126 -0.407113 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.660950D-01 + MO Center= 8.6D-02, 1.6D+00, 9.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.127159 6 Li s 14 -2.065429 1 Li s + 95 1.267045 6 Li px 97 1.240783 6 Li pz + 48 1.112996 3 H py 7 1.008848 1 Li px + 6 1.001616 1 Li s 9 0.995521 1 Li pz + 10 0.990479 1 Li s 155 -0.972964 8 H py + + Vector 109 Occ=0.000000D+00 E= 8.712296D-01 + MO Center= -6.5D-02, -5.3D-01, 3.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.363032 2 H s 52 -3.272113 4 H s + 123 -2.727798 7 Li s 65 2.617941 5 Li s + 125 1.232344 7 Li py 67 -1.208132 5 Li py + 142 1.014706 7 Li dxy 87 -1.006059 5 Li dyz + 145 -0.951003 7 Li dyz 131 0.936344 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.851368D-01 + MO Center= 4.4D-02, -1.8D-01, -7.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.611275 5 Li s 123 2.469913 7 Li s + 52 -1.732487 4 H s 32 -1.558469 2 H s + 14 1.080296 1 Li s 102 -0.891197 6 Li s + 83 -0.848969 5 Li dxx 88 -0.844963 5 Li dzz + 141 -0.810192 7 Li dxx 146 -0.804458 7 Li dzz + + Vector 111 Occ=0.000000D+00 E= 8.980317D-01 + MO Center= 8.0D-03, -6.1D-01, 2.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.694220 2 H s 52 2.702574 4 H s + 33 -1.182191 2 H s 53 -1.182942 4 H s + 94 -0.930536 6 Li s 127 0.829047 7 Li s + 69 0.822894 5 Li s 95 0.745307 6 Li px + 97 0.735001 6 Li pz 7 -0.598378 1 Li px + + Vector 112 Occ=0.000000D+00 E= 1.139809D+00 + MO Center= -4.3D-02, 2.1D-01, -4.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.925010 5 Li dxy 139 -0.906264 7 Li dyz + 136 -0.815577 7 Li dxy 81 0.802540 5 Li dyz + 84 -0.700590 5 Li dxy 145 0.684484 7 Li dyz + 65 -0.634285 5 Li s 142 0.620679 7 Li dxy + 87 -0.611513 5 Li dyz 123 0.605926 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.148417D+00 + MO Center= -1.7D-01, -8.0D-02, -1.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.173838 1 Li s 98 -1.620871 6 Li s + 78 0.889876 5 Li dxy 139 0.879512 7 Li dyz + 102 -0.863932 6 Li s 136 0.690029 7 Li dxy + 81 0.686325 5 Li dyz 84 -0.665364 5 Li dxy + 145 -0.663823 7 Li dyz 14 0.649037 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.152469D+00 + MO Center= -1.6D-01, 2.6D-01, -1.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.608960 5 Li s 123 -1.570873 7 Li s + 69 1.048924 5 Li s 127 -1.026833 7 Li s + 77 -0.818134 5 Li dxx 140 0.815846 7 Li dzz + 73 -0.773688 5 Li s 131 0.774125 7 Li s + 81 0.706160 5 Li dyz 136 -0.705046 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.161857D+00 + MO Center= -8.7D-02, -2.4D-01, -2.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.217265 1 Li s 102 -1.733887 6 Li s + 131 1.571946 7 Li s 33 -1.439709 2 H s + 98 1.431465 6 Li s 53 -1.421118 4 H s + 73 1.402490 5 Li s 14 -1.311946 1 Li s + 127 -0.924982 7 Li s 69 -0.704355 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.162278D+00 + MO Center= -9.7D-02, 3.7D-01, 1.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.150780 5 Li s 123 -1.086882 7 Li s + 69 0.854424 5 Li s 82 -0.834873 5 Li dzz + 135 0.837040 7 Li dxx 73 -0.816596 5 Li s + 146 0.671343 7 Li dzz 139 0.636482 7 Li dyz + 78 -0.620813 5 Li dxy 127 -0.590537 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.173824D+00 + MO Center= -1.6D-01, -2.1D-02, -1.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.168182 7 Li s 65 2.136400 5 Li s + 33 1.489040 2 H s 53 -1.416219 4 H s + 73 -1.243009 5 Li s 131 1.172007 7 Li s + 127 -1.142173 7 Li s 69 1.126213 5 Li s + 137 -0.947568 7 Li dxz 79 0.913857 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.176470D+00 + MO Center= 2.1D-01, 9.2D-02, 6.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.898009 6 Li s 14 -1.332089 1 Li s + 131 0.945546 7 Li s 73 0.853167 5 Li s + 53 -0.828733 4 H s 33 -0.702897 2 H s + 78 0.668534 5 Li dxy 94 0.650919 6 Li s + 139 0.642533 7 Li dyz 82 0.582098 5 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.183364D+00 + MO Center= -6.6D-02, 3.5D-01, -8.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.205423 5 Li s 127 1.197078 7 Li s + 79 1.145992 5 Li dxz 137 1.147166 7 Li dxz + 143 -0.728493 7 Li dxz 85 -0.723849 5 Li dxz + 98 -0.697819 6 Li s 65 0.674247 5 Li s + 123 0.662876 7 Li s 10 -0.626861 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.203838D+00 + MO Center= -4.7D-01, -1.1D+00, -4.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.644645 6 Li s 98 1.575174 6 Li s + 6 -1.417867 1 Li s 65 -1.260666 5 Li s + 123 -1.249002 7 Li s 115 -1.102006 6 Li dyy + 69 -1.052253 5 Li s 127 -1.047489 7 Li s + 27 0.986587 1 Li dyy 26 -0.844790 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.206473D+00 + MO Center= 1.9D-01, -7.8D-01, 1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.117267 5 Li s 123 2.109870 7 Li s + 69 1.848528 5 Li s 127 1.819360 7 Li s + 6 -1.722029 1 Li s 10 -1.315919 1 Li s + 33 -1.113417 2 H s 53 -1.054012 4 H s + 83 -0.796468 5 Li dxx 22 0.772066 1 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.207754D+00 + MO Center= -1.6D-01, -1.3D+00, -1.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.027307 1 Li dxy 107 -0.920894 6 Li dxy + 22 -0.894226 1 Li dyz 25 -0.892836 1 Li dxy + 113 0.840443 6 Li dxy 110 0.834069 6 Li dyz + 28 0.796574 1 Li dyz 116 -0.766091 6 Li dyz + 7 -0.568029 1 Li px 9 0.547865 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.214921D+00 + MO Center= 9.0D-02, -7.3D-02, 5.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.968564 4 H s 79 -0.944879 5 Li dxz + 137 0.949370 7 Li dxz 33 0.909000 2 H s + 143 -0.779404 7 Li dxz 85 0.773171 5 Li dxz + 110 -0.566868 6 Li dyz 107 0.533459 6 Li dxy + 81 0.432935 5 Li dyz 136 -0.407955 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.224694D+00 + MO Center= 4.5D-02, -1.2D+00, 3.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.812997 1 Li s 94 -2.103667 6 Li s + 10 1.662975 1 Li s 98 -1.446020 6 Li s + 14 -1.331879 1 Li s 108 1.327344 6 Li dxz + 114 -1.316596 6 Li dxz 26 1.254454 1 Li dxz + 20 -1.177275 1 Li dxz 102 1.172222 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.238082D+00 + MO Center= -3.7D-02, -5.7D-01, -4.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.417678 1 Li s 102 -1.369833 6 Li s + 41 -1.084315 3 H s 148 1.081424 8 H s + 94 1.014729 6 Li s 19 0.843798 1 Li dxy + 22 0.824155 1 Li dyz 113 -0.746810 6 Li dxy + 116 -0.735733 6 Li dyz 10 -0.730300 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.245644D+00 + MO Center= 1.9D-01, -5.8D-01, 1.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.162710 7 Li s 65 2.145020 5 Li s + 94 1.937470 6 Li s 32 1.232951 2 H s + 52 1.227830 4 H s 115 -0.997422 6 Li dyy + 6 0.980684 1 Li s 112 -0.907473 6 Li dxx + 117 -0.908491 6 Li dzz 144 -0.873085 7 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.305412D+00 + MO Center= 3.1D-01, -6.4D-01, 2.8D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.964687 5 Li s 123 -2.881145 7 Li s + 83 -1.281232 5 Li dxx 146 1.260048 7 Li dzz + 88 -1.199096 5 Li dzz 141 1.175713 7 Li dxx + 86 -1.132697 5 Li dyy 144 1.105987 7 Li dyy + 80 -0.833679 5 Li dyy 138 0.808709 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.319619D+00 + MO Center= -5.7D-02, -1.1D+00, -2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.182691 7 Li s 65 3.009363 5 Li s + 6 1.746838 1 Li s 94 1.626643 6 Li s + 20 1.191898 1 Li dxz 108 1.076573 6 Li dxz + 144 -0.947833 7 Li dyy 86 -0.880693 5 Li dyy + 141 -0.881088 7 Li dxx 146 -0.884289 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.322752D+00 + MO Center= -5.5D-01, -9.1D-01, -5.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.270387 5 Li s 123 -2.167839 7 Li s + 88 -0.975239 5 Li dzz 141 0.958153 7 Li dxx + 83 -0.858879 5 Li dxx 86 -0.851139 5 Li dyy + 146 0.829640 7 Li dzz 144 0.818817 7 Li dyy + 22 0.697146 1 Li dyz 19 -0.663004 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.326304D+00 + MO Center= 1.2D-01, 2.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.286932 3 H s 148 -5.293376 8 H s + 47 2.578785 3 H px 154 2.589793 8 H px + 156 2.559974 8 H pz 49 2.543105 3 H pz + 102 -2.375660 6 Li s 14 2.134683 1 Li s + 42 1.802553 3 H s 149 -1.730983 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.349101D+00 + MO Center= 2.4D-01, -1.0D+00, 2.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.837491 5 Li s 123 -0.801661 7 Li s + 73 -0.767967 5 Li s 131 0.747672 7 Li s + 33 0.729269 2 H s 53 -0.729752 4 H s + 111 -0.715706 6 Li dzz 106 0.711708 6 Li dxx + 18 -0.496818 1 Li dxx 23 0.497166 1 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.354101D+00 + MO Center= -2.8D-02, -4.3D-01, -4.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.037797 1 Li s 14 -1.610291 1 Li s + 73 1.363196 5 Li s 131 1.358546 7 Li s + 94 1.317534 6 Li s 102 -1.102687 6 Li s + 8 1.065990 1 Li py 68 -1.021309 5 Li pz + 124 -0.997749 7 Li px 126 0.999410 7 Li pz + + Vector 133 Occ=0.000000D+00 E= 1.499395D+00 + MO Center= -2.6D-01, -3.1D-01, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.034841 1 Li s 65 11.731096 5 Li s + 123 11.730019 7 Li s 94 8.092841 6 Li s + 24 -4.217635 1 Li dxx 29 -4.216701 1 Li dzz + 27 -4.140058 1 Li dyy 86 -3.912951 5 Li dyy + 144 -3.909800 7 Li dyy 88 -3.866426 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.536317D+00 + MO Center= -5.9D-02, 6.3D-01, -4.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.592197 5 Li s 123 -16.642639 7 Li s + 86 -5.574664 5 Li dyy 144 5.585475 7 Li dyy + 83 -5.511352 5 Li dxx 88 -5.515271 5 Li dzz + 141 5.526475 7 Li dxx 146 5.538123 7 Li dzz + 61 -2.845507 5 Li s 119 2.854096 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.579600D+00 + MO Center= -7.5D-01, -9.8D-01, -7.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.015183 1 Li s 94 -7.839768 6 Li s + 65 -7.670049 5 Li s 123 -7.563211 7 Li s + 24 -7.283989 1 Li dxx 29 -7.273531 1 Li dzz + 27 -6.951183 1 Li dyy 2 -3.535003 1 Li s + 21 -3.449323 1 Li dyy 18 -3.353915 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.591270D+00 + MO Center= 9.2D-01, -1.0D+00, 8.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.357217 6 Li s 65 -8.252068 5 Li s + 123 -8.240720 7 Li s 112 -7.513115 6 Li dxx + 117 -7.503107 6 Li dzz 115 -7.344842 6 Li dyy + 90 -3.715686 6 Li s 109 -3.605841 6 Li dyy + 106 -3.519864 6 Li dxx 111 -3.524909 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.210256D+00 + MO Center= 9.4D-02, 2.3D+00, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.085590 3 H s 148 -4.066063 8 H s + 102 2.877862 6 Li s 14 -2.503794 1 Li s + 42 -2.058116 3 H s 149 2.006066 8 H s + 43 1.688386 3 H s 150 -1.609055 8 H s + 40 -1.146837 3 H s 147 1.138538 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.306874D+00 + MO Center= 9.2D-02, 2.3D+00, 1.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.990832 1 Li s 73 -1.769469 5 Li s + 131 -1.763986 7 Li s 148 1.573303 8 H s + 41 1.501407 3 H s 102 1.396918 6 Li s + 42 -1.291427 3 H s 149 -1.245844 8 H s + 147 -1.107283 8 H s 40 -1.101302 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.398161D+00 + MO Center= 3.5D-02, -1.2D+00, -5.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.973210 4 H s 32 2.885709 2 H s + 51 1.998858 4 H s 31 -1.929004 2 H s + 53 1.447108 4 H s 33 -1.368858 2 H s + 50 -1.180667 4 H s 30 1.139201 2 H s + 131 -0.729710 7 Li s 73 0.711946 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.403314D+00 + MO Center= -4.2D-02, -1.0D+00, 2.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.652496 2 H s 52 2.542115 4 H s + 33 -2.071459 2 H s 53 -2.021127 4 H s + 31 -1.983664 2 H s 51 -1.912462 4 H s + 30 1.171225 2 H s 50 1.129510 4 H s + 98 0.700609 6 Li s 94 0.683167 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.201626D+00 + MO Center= 9.6D-02, 2.3D+00, 1.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.681964 5 Li s 123 0.684084 7 Li s + 148 0.679653 8 H s 41 0.660311 3 H s + 44 0.518761 3 H px 46 0.512242 3 H pz + 151 -0.505159 8 H px 153 -0.497208 8 H pz + 69 -0.492104 5 Li s 127 -0.491183 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.356674D+00 + MO Center= 9.5D-02, 2.3D+00, 1.1D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.620115 3 H pz 153 -0.620750 8 H pz + 44 0.611787 3 H px 151 0.611909 8 H px + 65 -0.448966 5 Li s 123 0.441545 7 Li s + 49 0.390030 3 H pz 47 -0.384738 3 H px + 156 0.386207 8 H pz 154 -0.380489 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.420118D+00 + MO Center= 9.7D-02, 2.3D+00, 1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.041204 5 Li s 123 1.036957 7 Li s + 14 -0.930622 1 Li s 45 0.856060 3 H py + 152 0.852469 8 H py 73 0.728362 5 Li s + 131 0.725144 7 Li s 42 0.706340 3 H s + 88 -0.656433 5 Li dzz 141 -0.645539 7 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.787283D+00 + MO Center= -6.5D-03, -1.1D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444669 2 H s 52 -1.441429 4 H s + 65 0.650094 5 Li s 35 -0.646277 2 H py + 123 -0.642845 7 Li s 55 0.639551 4 H py + 38 0.493498 2 H py 58 -0.489196 4 H py + 56 0.471174 4 H pz 34 -0.462167 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.805496D+00 + MO Center= 3.6D-02, 2.4D-01, 2.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.383874 6 Li s 14 0.902290 1 Li s + 6 -0.885011 1 Li s 102 -0.867496 6 Li s + 10 0.670675 1 Li s 45 -0.600729 3 H py + 152 0.542724 8 H py 98 -0.535116 6 Li s + 34 0.511376 2 H px 56 0.508942 4 H pz + + Vector 146 Occ=0.000000D+00 E= 3.810088D+00 + MO Center= 9.2D-02, 2.2D+00, 1.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.632980 3 H pz 153 0.633965 8 H pz + 44 0.624018 3 H px 151 -0.625243 8 H px + 49 0.485781 3 H pz 156 -0.486730 8 H pz + 47 -0.479177 3 H px 154 0.479883 8 H px + 34 0.157537 2 H px 56 -0.153948 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.837581D+00 + MO Center= -1.1D-02, -1.1D+00, -1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.340489 2 H s 52 1.343672 4 H s + 65 -1.327750 5 Li s 123 -1.326365 7 Li s + 6 -1.076193 1 Li s 35 -0.835910 2 H py + 55 -0.832949 4 H py 38 0.665135 2 H py + 58 0.663298 4 H py 94 -0.535650 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.845404D+00 + MO Center= 6.9D-02, 8.9D-01, 4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.678796 1 Li s 102 -1.654260 6 Li s + 152 -0.707398 8 H py 45 0.693494 3 H py + 95 -0.668489 6 Li px 97 -0.662117 6 Li pz + 7 -0.653310 1 Li px 9 -0.632879 1 Li pz + 48 -0.564453 3 H py 112 0.562052 6 Li dxx + + Vector 149 Occ=0.000000D+00 E= 3.866829D+00 + MO Center= -2.0D-02, -1.1D+00, 8.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.776285 2 H pz 54 -0.773922 4 H px + 39 -0.604977 2 H pz 57 0.603126 4 H px + 9 -0.436673 1 Li pz 34 0.434435 2 H px + 7 0.417359 1 Li px 56 -0.407072 4 H pz + 37 -0.338247 2 H px 59 0.316904 4 H pz + + Vector 150 Occ=0.000000D+00 E= 3.897832D+00 + MO Center= -6.1D-04, -1.2D+00, -2.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.643136 4 H pz 34 0.637772 2 H px + 55 0.632389 4 H py 35 -0.623844 2 H py + 58 -0.548428 4 H py 38 0.540810 2 H py + 59 0.524673 4 H pz 37 -0.520172 2 H px + 73 -0.444622 5 Li s 131 0.444459 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.963025D+00 + MO Center= -4.3D-03, -1.2D+00, -7.3D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.827010 6 Li s 6 0.765215 1 Li s + 56 0.628077 4 H pz 34 0.621855 2 H px + 36 -0.585929 2 H pz 54 -0.568735 4 H px + 59 -0.559296 4 H pz 37 -0.553685 2 H px + 39 0.522304 2 H pz 57 0.507230 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.320948D+00 + MO Center= -9.2D-02, 5.7D-01, -8.8D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.271236 7 Li s 65 3.200377 5 Li s + 118 1.166750 7 Li s 60 -1.140952 5 Li s + 119 -0.926834 7 Li s 61 0.906104 5 Li s + 144 0.847272 7 Li dyy 141 0.836888 7 Li dxx + 146 0.839351 7 Li dzz 86 -0.829143 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.331702D+00 + MO Center= 1.6D-02, 4.6D-01, -5.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.072580 5 Li s 123 3.003963 7 Li s + 60 -1.138019 5 Li s 118 -1.112892 7 Li s + 61 0.925640 5 Li s 119 0.905337 7 Li s + 94 0.772749 6 Li s 86 -0.766806 5 Li dyy + 144 -0.749979 7 Li dyy 6 -0.739084 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.347028D+00 + MO Center= -1.3D-01, -1.3D+00, -1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.369035 1 Li s 94 -3.209599 6 Li s + 1 -1.161527 1 Li s 89 1.050527 6 Li s + 2 0.906824 1 Li s 27 -0.883564 1 Li dyy + 24 -0.868904 1 Li dxx 29 -0.870124 1 Li dzz + 112 0.819076 6 Li dxx 115 0.819033 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.399286D+00 + MO Center= 4.7D-02, -1.4D+00, 4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.133767 6 Li s 6 2.875630 1 Li s + 89 -1.160408 6 Li s 1 -1.089193 1 Li s + 90 0.940705 6 Li s 2 0.894842 1 Li s + 112 -0.833727 6 Li dxx 117 -0.833749 6 Li dzz + 115 -0.791787 6 Li dyy 106 -0.753100 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.569383D+00 + MO Center= 9.5D-02, 2.3D+00, 1.1D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.300751 6 Li s 14 1.241751 1 Li s + 148 -1.142802 8 H s 41 1.134693 3 H s + 42 1.111257 3 H s 149 -1.104671 8 H s + 47 0.914384 3 H px 154 0.916628 8 H px + 49 0.901312 3 H pz 156 0.903924 8 H pz DFT Final Beta Molecular Orbital Analysis @@ -54048,951 +84626,1556 @@ task dft frequencies numerical Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587196 7 Li s 119 0.436538 7 Li s + 123 0.082235 7 Li s 141 -0.035219 7 Li dxx + 144 -0.035279 7 Li dyy 146 -0.035375 7 Li dzz + 73 0.031920 5 Li s 127 0.026260 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.790548D+00 + Vector 2 Occ=1.000000D+00 E=-1.790549D+00 MO Center= 1.7D+00, 5.8D-01, -1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587193 5 Li s 61 0.436531 5 Li s + 65 0.082226 5 Li s 83 -0.035332 5 Li dxx + 86 -0.035328 5 Li dyy 88 -0.035282 5 Li dzz + 131 0.031860 7 Li s 69 0.026305 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761045D+00 + Vector 3 Occ=1.000000D+00 E=-1.761026D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586969 6 Li s 90 0.434120 6 Li s + 89 0.586968 6 Li s 90 0.434120 6 Li s + 94 0.100496 6 Li s 112 -0.042989 6 Li dxx + 117 -0.042946 6 Li dzz 115 -0.041566 6 Li dyy + 98 0.029511 6 Li s 102 -0.025639 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759568D+00 + Vector 4 Occ=1.000000D+00 E=-1.759553D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587034 1 Li s 2 0.433772 1 Li s + 1 0.587032 1 Li s 2 0.433773 1 Li s + 6 0.101698 1 Li s 24 -0.044222 1 Li dxx + 29 -0.044195 1 Li dzz 27 -0.042583 1 Li dyy + 10 0.030561 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.035436D-01 + Vector 5 Occ=1.000000D+00 E=-4.035756D-01 MO Center= 9.4D-02, 2.3D+00, 1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.245683 3 H s 148 0.242882 8 H s - 149 0.195438 8 H s 42 0.194041 3 H s - 40 0.178449 3 H s 147 0.178069 8 H s + 41 0.245682 3 H s 148 0.242879 8 H s + 149 0.195409 8 H s 42 0.194015 3 H s + 40 0.178461 3 H s 147 0.178081 8 H s + 14 -0.100721 1 Li s 73 0.093979 5 Li s + 131 0.093531 7 Li s 102 -0.080226 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.879682D-01 + Vector 6 Occ=1.000000D+00 E=-2.879646D-01 MO Center= -7.2D-03, -1.1D+00, -1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.263819 2 H s 52 0.262932 4 H s - 6 0.176951 1 Li s 94 0.177582 6 Li s - 31 0.174693 2 H s 51 0.174355 4 H s + 32 0.263845 2 H s 52 0.262955 4 H s + 6 0.176934 1 Li s 94 0.177553 6 Li s + 31 0.174701 2 H s 51 0.174361 4 H s + 65 0.131894 5 Li s 123 0.131773 7 Li s + 33 -0.120837 2 H s 53 -0.120772 4 H s - Vector 7 Occ=1.000000D+00 E=-2.548022D-01 - MO Center= -9.1D-04, -1.1D+00, -1.1D-02, r^2= 4.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.547758D-01 + MO Center= -8.8D-04, -1.1D+00, -1.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.309644 2 H s 52 -0.309664 4 H s - 31 0.197382 2 H s 51 -0.197642 4 H s + 32 0.309705 2 H s 52 -0.309726 4 H s + 31 0.197382 2 H s 51 -0.197644 4 H s 65 -0.161249 5 Li s 123 0.160986 7 Li s + 30 0.127900 2 H s 50 -0.128094 4 H s + 61 0.061598 5 Li s 119 -0.061464 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.613694D-01 + Vector 8 Occ=0.000000D+00 E=-1.613668D-01 MO Center= -4.1D-01, 1.5D+00, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.514023 7 Li s 69 -0.445301 5 Li s - 123 0.356978 7 Li s 65 -0.303794 5 Li s - 131 0.182995 7 Li s 73 -0.179949 5 Li s - 125 0.176655 7 Li py 67 -0.157874 5 Li py + 127 0.513881 7 Li s 69 -0.444999 5 Li s + 123 0.357107 7 Li s 65 -0.303757 5 Li s + 131 0.185895 7 Li s 73 -0.182509 5 Li s + 125 0.176682 7 Li py 67 -0.157841 5 Li py + 124 -0.125379 7 Li px 126 0.121537 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.606022D-01 + Vector 9 Occ=0.000000D+00 E=-1.606000D-01 MO Center= 3.1D-01, 1.3D+00, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.467375 5 Li s 127 0.389147 7 Li s - 65 0.352112 5 Li s 123 0.299060 7 Li s + 69 0.467166 5 Li s 127 0.388742 7 Li s + 65 0.352227 5 Li s 123 0.299008 7 Li s + 67 0.136962 5 Li py 68 -0.125460 5 Li pz + 66 0.114216 5 Li px 125 0.108671 7 Li py + 124 -0.105735 7 Li px 61 -0.104451 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.434723D-01 + Vector 10 Occ=0.000000D+00 E=-1.434665D-01 MO Center= 2.7D-01, -8.1D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.393830 6 Li s 43 -0.356430 3 H s - 150 0.346310 8 H s 102 0.323949 6 Li s - 10 -0.276779 1 Li s 94 0.268922 6 Li s - 14 -0.262847 1 Li s 6 -0.257940 1 Li s + 98 0.393291 6 Li s 43 -0.356486 3 H s + 150 0.346344 8 H s 102 0.328887 6 Li s + 10 -0.276378 1 Li s 94 0.268937 6 Li s + 14 -0.267318 1 Li s 6 -0.257929 1 Li s + 90 -0.090958 6 Li s 114 0.087041 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.325110D-01 + Vector 11 Occ=0.000000D+00 E=-1.325124D-01 MO Center= -2.0D-01, -2.3D+00, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.506393 6 Li s 33 -0.471044 2 H s - 53 -0.470425 4 H s 10 0.459096 1 Li s - 14 0.301678 1 Li s 102 0.253335 6 Li s - 6 0.220745 1 Li s 73 -0.213432 5 Li s - 131 -0.212604 7 Li s 94 0.179441 6 Li s + 98 0.505693 6 Li s 33 -0.471162 2 H s + 53 -0.470537 4 H s 10 0.458401 1 Li s + 14 0.304196 1 Li s 102 0.255926 6 Li s + 6 0.220894 1 Li s 73 -0.216281 5 Li s + 131 -0.215363 7 Li s 94 0.179591 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.082641D-01 - MO Center= 8.3D-02, 1.3D-01, 1.2D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.082565D-01 + MO Center= 8.3D-02, 1.4D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.249343 3 H s 150 -1.233907 8 H s - 10 -0.979847 1 Li s 98 0.954553 6 Li s - 14 -0.278571 1 Li s 128 -0.219072 7 Li px - 72 -0.208592 5 Li pz 130 -0.208554 7 Li pz - 70 -0.205485 5 Li px 100 -0.205147 6 Li py + 43 1.249314 3 H s 150 -1.233985 8 H s + 10 -0.979825 1 Li s 98 0.954091 6 Li s + 14 -0.272181 1 Li s 128 -0.219189 7 Li px + 72 -0.208698 5 Li pz 130 -0.208885 7 Li pz + 70 -0.205803 5 Li px 100 -0.205778 6 Li py - Vector 13 Occ=0.000000D+00 E=-1.062655D-01 - MO Center= 2.1D-02, 1.8D-01, -5.3D-03, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.062548D-01 + MO Center= 2.1D-02, 1.8D-01, -5.4D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.380254 5 Li pz 128 -0.377110 7 Li px - 70 0.306499 5 Li px 130 -0.302406 7 Li pz - 73 0.151351 5 Li s + 72 0.380541 5 Li pz 128 -0.377464 7 Li px + 70 0.306815 5 Li px 130 -0.302626 7 Li pz + 73 0.152262 5 Li s 131 -0.150360 7 Li s + 99 0.125922 6 Li px 101 -0.122667 6 Li pz + 11 -0.107068 1 Li px 13 0.106660 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.057776D-01 - MO Center= -4.1D-02, -1.0D+00, -4.1D-02, r^2= 1.7D+01 + Vector 14 Occ=0.000000D+00 E=-1.057591D-01 + MO Center= -4.1D-02, -1.0D+00, -4.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.327400 1 Li s 100 -0.326917 6 Li py - 12 -0.254420 1 Li py 70 0.236176 5 Li px - 130 0.232686 7 Li pz 43 0.195783 3 H s - 128 -0.180816 7 Li px 72 -0.175499 5 Li pz - 11 0.168783 1 Li px 13 0.167915 1 Li pz + 14 0.330218 1 Li s 100 -0.328297 6 Li py + 12 -0.255670 1 Li py 70 0.235982 5 Li px + 130 0.232594 7 Li pz 43 0.196153 3 H s + 128 -0.180618 7 Li px 72 -0.175416 5 Li pz + 11 0.169218 1 Li px 13 0.168316 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.586283D-02 - MO Center= -2.5D-02, -5.3D-01, 5.7D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.584891D-02 + MO Center= -2.6D-02, -5.3D-01, 5.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.566380 2 H s 53 -0.552507 4 H s - 129 0.524073 7 Li py 71 -0.504749 5 Li py - 73 0.479105 5 Li s 131 -0.465435 7 Li s - 72 -0.364489 5 Li pz 128 0.359425 7 Li px - 130 -0.359256 7 Li pz 70 0.354644 5 Li px + 33 0.568403 2 H s 53 -0.554434 4 H s + 129 0.525168 7 Li py 71 -0.505725 5 Li py + 73 0.505862 5 Li s 131 -0.491867 7 Li s + 72 -0.364883 5 Li pz 128 0.359852 7 Li px + 130 -0.359709 7 Li pz 70 0.355076 5 Li px - Vector 16 Occ=0.000000D+00 E=-9.406263D-02 + Vector 16 Occ=0.000000D+00 E=-9.405032D-02 MO Center= 5.2D-02, 1.3D+00, -3.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.826520 1 Li s 131 -0.763998 7 Li s - 73 -0.752532 5 Li s 71 -0.604764 5 Li py - 129 -0.594001 7 Li py 53 -0.556138 4 H s - 33 -0.543363 2 H s 102 0.513229 6 Li s - 127 0.419491 7 Li s 69 0.409862 5 Li s + 14 0.826808 1 Li s 131 -0.766658 7 Li s + 73 -0.754223 5 Li s 71 -0.606132 5 Li py + 129 -0.595269 7 Li py 53 -0.557487 4 H s + 33 -0.544581 2 H s 102 0.517623 6 Li s + 127 0.418108 7 Li s 69 0.408394 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.725647D-02 - MO Center= 8.9D-02, 1.7D+00, 1.0D-01, r^2= 3.1D+01 + Vector 17 Occ=0.000000D+00 E=-7.719748D-02 + MO Center= 9.0D-02, 1.7D+00, 1.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.487149 1 Li s 73 -4.239264 5 Li s - 131 -4.241741 7 Li s 102 2.870317 6 Li s - 10 0.923335 1 Li s 98 0.798704 6 Li s - 134 0.668700 7 Li pz 74 0.653525 5 Li px - 76 -0.633689 5 Li pz 132 -0.627508 7 Li px + 14 4.476929 1 Li s 73 -4.224293 5 Li s + 131 -4.226934 7 Li s 102 2.853108 6 Li s + 10 0.924145 1 Li s 98 0.801164 6 Li s + 134 0.669122 7 Li pz 74 0.653950 5 Li px + 76 -0.634295 5 Li pz 132 -0.628094 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.103282D-02 - MO Center= 1.7D-02, -9.7D-01, 7.6D-03, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.098198D-02 + MO Center= 1.6D-02, -9.6D-01, 6.3D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.609947 5 Li s 131 -1.584308 7 Li s - 33 0.608737 2 H s 53 -0.606836 4 H s - 101 -0.567648 6 Li pz 99 0.560821 6 Li px - 13 -0.541596 1 Li pz 11 0.533762 1 Li px - 76 0.519042 5 Li pz 134 0.509180 7 Li pz + 73 1.668426 5 Li s 131 -1.642605 7 Li s + 33 0.618680 2 H s 53 -0.616741 4 H s + 101 -0.572319 6 Li pz 99 0.565419 6 Li px + 13 -0.546175 1 Li pz 11 0.538277 1 Li px + 76 0.521240 5 Li pz 134 0.510015 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.654435D-02 - MO Center= 1.3D-01, 2.7D-01, 1.4D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-6.647054D-02 + MO Center= 1.3D-01, 3.0D-01, 1.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.748520 1 Li s 150 -2.619612 8 H s - 102 -2.506978 6 Li s 43 2.328971 3 H s - 98 -1.349211 6 Li s 10 1.135101 1 Li s - 16 0.818811 1 Li py 128 0.822285 7 Li px - 72 0.805036 5 Li pz 104 -0.781751 6 Li py + 150 -2.646052 8 H s 14 2.602769 1 Li s + 43 2.356748 3 H s 102 -2.360326 6 Li s + 98 -1.357016 6 Li s 10 1.137986 1 Li s + 128 0.826383 7 Li px 72 0.808991 5 Li pz + 16 0.794513 1 Li py 104 -0.752279 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.261239D-02 - MO Center= -5.8D-02, -3.2D+00, -7.7D-02, r^2= 2.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.239271D-02 + MO Center= -5.2D-02, -3.1D+00, -7.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.874047 6 Li s 14 2.681857 1 Li s - 73 -2.683087 5 Li s 131 -2.667796 7 Li s - 33 -1.457841 2 H s 53 -1.454436 4 H s - 43 -0.709538 3 H s 69 0.653557 5 Li s - 127 0.655760 7 Li s 103 -0.551477 6 Li px + 102 4.107864 6 Li s 14 2.942846 1 Li s + 73 -2.930050 5 Li s 131 -2.911328 7 Li s + 33 -1.494783 2 H s 53 -1.491220 4 H s + 43 -0.717988 3 H s 69 0.678228 5 Li s + 127 0.680421 7 Li s 104 0.586176 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.029901D-02 - MO Center= -2.1D-02, -7.9D-02, -2.4D-02, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.019459D-02 + MO Center= -3.3D-02, -1.1D-01, -3.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.693293 6 Li s 14 -6.005786 1 Li s - 150 2.867757 8 H s 43 -2.822295 3 H s - 103 -1.044850 6 Li px 105 -1.028592 6 Li pz - 15 -0.955550 1 Li px 17 -0.937841 1 Li pz - 73 -0.878596 5 Li s 131 -0.873310 7 Li s + 102 7.992981 6 Li s 14 -6.331020 1 Li s + 150 2.874516 8 H s 43 -2.829681 3 H s + 103 -1.104912 6 Li px 105 -1.089059 6 Li pz + 15 -1.015977 1 Li px 17 -0.996200 1 Li pz + 73 -0.867658 5 Li s 131 -0.861134 7 Li s - Vector 22 Occ=0.000000D+00 E=-5.974298D-02 - MO Center= 7.0D-01, -2.6D-01, 6.9D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-5.961587D-02 + MO Center= 6.2D-01, -5.1D-01, 6.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.195810 6 Li pz 103 -1.180408 6 Li px - 131 -1.132488 7 Li s 73 1.122642 5 Li s - 101 1.041482 6 Li pz 99 -1.027875 6 Li px - 17 -0.938657 1 Li pz 15 0.924076 1 Li px - 13 -0.871223 1 Li pz 11 0.859889 1 Li px + 131 -1.257807 7 Li s 73 1.244425 5 Li s + 105 1.218506 6 Li pz 103 -1.204178 6 Li px + 101 1.079740 6 Li pz 99 -1.065634 6 Li px + 17 -0.943479 1 Li pz 15 0.927617 1 Li px + 13 -0.915948 1 Li pz 11 0.904071 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.799201D-02 - MO Center= -7.1D-01, 1.9D+00, -6.1D-01, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.761333D-02 + MO Center= -6.3D-01, 2.1D+00, -5.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.072523 5 Li s 131 -1.017143 7 Li s - 15 -0.751926 1 Li px 17 0.751708 1 Li pz - 13 0.637263 1 Li pz 11 -0.633669 1 Li px - 128 0.543528 7 Li px 72 -0.535251 5 Li pz - 132 0.472805 7 Li px 105 -0.460472 6 Li pz + 73 1.720800 5 Li s 131 -1.670653 7 Li s + 15 -0.730870 1 Li px 17 0.730963 1 Li pz + 11 -0.586230 1 Li px 13 0.588400 1 Li pz + 128 0.508668 7 Li px 72 -0.500302 5 Li pz + 53 0.379991 4 H s 33 -0.376349 2 H s - Vector 24 Occ=0.000000D+00 E=-5.637212D-02 - MO Center= 3.3D-01, -3.2D-01, 3.3D-01, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.621723D-02 + MO Center= 3.1D-01, -2.9D-01, 3.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.231481 1 Li s 102 -3.885580 6 Li s - 150 -1.739506 8 H s 43 1.676859 3 H s - 10 1.227382 1 Li s 15 1.109373 1 Li px - 17 1.101737 1 Li pz 103 1.083983 6 Li px - 105 1.064084 6 Li pz 100 0.874563 6 Li py + 14 4.564542 1 Li s 102 -3.257172 6 Li s + 150 -1.702612 8 H s 43 1.644364 3 H s + 10 1.249845 1 Li s 15 0.994372 1 Li px + 17 0.989396 1 Li pz 103 0.963991 6 Li px + 105 0.946863 6 Li pz 98 -0.893280 6 Li s - Vector 25 Occ=0.000000D+00 E=-5.445274D-02 - MO Center= -1.3D-01, 1.7D+00, -1.8D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.386195D-02 + MO Center= -1.2D-01, 1.6D+00, -1.8D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.528726 1 Li s 73 -5.543764 5 Li s - 131 -5.559475 7 Li s 102 5.293492 6 Li s - 10 1.563458 1 Li s 98 1.456043 6 Li s - 134 1.333081 7 Li pz 74 1.308209 5 Li px - 76 -1.276440 5 Li pz 132 -1.259428 7 Li px + 14 6.147322 1 Li s 131 -5.164217 7 Li s + 73 -5.137642 5 Li s 102 4.864972 6 Li s + 10 1.625997 1 Li s 98 1.495758 6 Li s + 134 1.257807 7 Li pz 74 1.232743 5 Li px + 76 -1.195589 5 Li pz 132 -1.181898 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.643140D-02 - MO Center= -2.7D-01, 1.1D-01, -2.8D-01, r^2= 6.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.612433D-02 + MO Center= -2.8D-01, 8.1D-02, -2.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.848487 7 Li px 76 0.817098 5 Li pz - 131 -0.764867 7 Li s 73 0.619283 5 Li s - 74 0.562719 5 Li px 134 -0.524876 7 Li pz - 17 0.457393 1 Li pz 15 -0.405833 1 Li px - 105 -0.288521 6 Li pz 103 0.238479 6 Li px + 132 -0.808522 7 Li px 76 0.786469 5 Li pz + 131 -0.677860 7 Li s 73 0.588221 5 Li s + 74 0.548774 5 Li px 134 -0.524858 7 Li pz + 17 0.466415 1 Li pz 15 -0.436169 1 Li px + 105 -0.303850 6 Li pz 103 0.277903 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.622497D-02 - MO Center= 1.7D-01, -2.1D+00, 1.6D-01, r^2= 6.2D+01 + Vector 27 Occ=0.000000D+00 E=-4.559639D-02 + MO Center= 1.3D-01, -2.0D+00, 1.2D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.107666 1 Li s 73 -1.932670 5 Li s - 131 -1.903157 7 Li s 102 1.591104 6 Li s - 10 1.233953 1 Li s 33 -1.229084 2 H s - 53 -1.224646 4 H s 98 1.176934 6 Li s - 103 -1.097969 6 Li px 105 -1.071334 6 Li pz + 14 1.790230 1 Li s 73 -1.441662 5 Li s + 131 -1.435789 7 Li s 10 1.342138 1 Li s + 98 1.296591 6 Li s 33 -1.288931 2 H s + 53 -1.286463 4 H s 103 -0.987484 6 Li px + 15 0.968519 1 Li px 105 -0.967135 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.491003D-02 - MO Center= -1.0D-01, -1.3D+00, -1.0D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.431782D-02 + MO Center= -1.1D-01, -1.3D+00, -1.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.699056 6 Li s 73 -9.712666 5 Li s - 131 -9.644608 7 Li s 14 9.154768 1 Li s - 104 2.803779 6 Li py 16 2.786822 1 Li py - 33 -1.402325 2 H s 53 -1.393106 4 H s - 98 1.280724 6 Li s 76 -1.177760 5 Li pz + 102 10.728453 6 Li s 73 -9.843106 5 Li s + 131 -9.777492 7 Li s 14 9.375875 1 Li s + 16 2.790737 1 Li py 104 2.785198 6 Li py + 33 -1.406537 2 H s 53 -1.397304 4 H s + 98 1.365679 6 Li s 76 -1.192839 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.151863D-02 - MO Center= -6.8D-01, -1.4D+00, -6.8D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.079004D-02 + MO Center= -6.2D-01, -1.4D+00, -6.2D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.163927 6 Li s 73 -1.770045 5 Li s - 131 -1.717581 7 Li s 14 1.354764 1 Li s - 15 1.089843 1 Li px 17 1.065916 1 Li pz - 76 -1.006291 5 Li pz 132 -1.009830 7 Li px - 16 0.877474 1 Li py 98 0.730321 6 Li s + 102 2.767901 6 Li s 73 -1.659070 5 Li s + 131 -1.617226 7 Li s 132 -1.007173 7 Li px + 76 -1.001322 5 Li pz 15 0.941369 1 Li px + 17 0.920977 1 Li pz 16 0.819997 1 Li py + 98 0.702882 6 Li s 100 0.661847 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.011544D-02 - MO Center= 6.1D-02, -1.7D+00, 1.1D-01, r^2= 7.5D+01 + Vector 30 Occ=0.000000D+00 E=-3.945450D-02 + MO Center= 5.8D-02, -1.7D+00, 1.0D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.603034 5 Li s 131 -9.371029 7 Li s - 74 -2.072506 5 Li px 134 2.065448 7 Li pz - 76 2.051802 5 Li pz 132 -1.992341 7 Li px - 33 1.743340 2 H s 53 -1.730723 4 H s - 69 1.187802 5 Li s 127 -1.183366 7 Li s + 73 8.867000 5 Li s 131 -8.644938 7 Li s + 74 -1.947277 5 Li px 76 1.931066 5 Li pz + 134 1.940244 7 Li pz 132 -1.873052 7 Li px + 33 1.796031 2 H s 53 -1.782871 4 H s + 69 1.258380 5 Li s 127 -1.251446 7 Li s - Vector 31 Occ=0.000000D+00 E=-3.905781D-02 - MO Center= 2.2D-01, 6.3D-01, 1.5D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.833621D-02 + MO Center= 2.3D-01, 7.1D-01, 1.5D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.864675 1 Li s 73 -16.017401 5 Li s - 131 -16.096578 7 Li s 102 14.646755 6 Li s - 75 3.440623 5 Li py 133 3.411452 7 Li py - 134 2.277787 7 Li pz 104 2.251631 6 Li py - 16 2.208812 1 Li py 74 2.203776 5 Li px + 14 17.608667 1 Li s 73 -15.580108 5 Li s + 131 -15.630072 7 Li s 102 13.995263 6 Li s + 75 3.383873 5 Li py 133 3.350404 7 Li py + 134 2.222033 7 Li pz 74 2.153851 5 Li px + 104 2.145547 6 Li py 16 2.129202 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.779315D-02 - MO Center= -8.9D-02, -8.5D-01, -8.4D-02, r^2= 4.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.758962D-02 + MO Center= -9.2D-02, -8.4D-01, -8.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.135194 5 Li s 131 -16.129737 7 Li s - 69 4.373452 5 Li s 127 -4.373651 7 Li s - 75 -3.285704 5 Li py 133 3.271711 7 Li py - 17 3.064849 1 Li pz 15 -3.032134 1 Li px - 105 2.643003 6 Li pz 103 -2.617858 6 Li px + 73 15.598753 5 Li s 131 -15.608191 7 Li s + 69 4.467773 5 Li s 127 -4.468112 7 Li s + 75 -3.157587 5 Li py 133 3.147374 7 Li py + 17 2.955459 1 Li pz 15 -2.922161 1 Li px + 105 2.539803 6 Li pz 103 -2.516632 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.752639D-02 - MO Center= 1.8D-01, -4.0D-01, 1.8D-01, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.659965D-02 + MO Center= 1.7D-01, -4.3D-01, 1.7D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -49.434742 6 Li s 14 48.333329 1 Li s - 103 7.121003 6 Li px 105 6.989723 6 Li pz - 15 6.813052 1 Li px 17 6.744700 1 Li pz - 104 -4.717027 6 Li py 16 4.224426 1 Li py - 132 2.871648 7 Li px 76 2.847260 5 Li pz + 102 -48.508259 6 Li s 14 47.479475 1 Li s + 103 6.918442 6 Li px 105 6.784769 6 Li pz + 15 6.618653 1 Li px 17 6.553457 1 Li pz + 104 -4.793881 6 Li py 16 4.329951 1 Li py + 132 2.902764 7 Li px 76 2.871065 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.520219D-02 - MO Center= 1.2D-01, 2.8D+00, 1.7D-01, r^2= 8.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.354142D-02 + MO Center= 1.6D-01, -1.5D+00, 1.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.572526 5 Li s 131 -23.552693 7 Li s - 134 4.959483 7 Li pz 74 -4.889099 5 Li px - 76 4.147802 5 Li pz 132 -4.112843 7 Li px - 75 -3.813474 5 Li py 133 3.765206 7 Li py - 17 3.181310 1 Li pz 15 -3.127234 1 Li px + 102 17.788627 6 Li s 14 -15.993568 1 Li s + 105 -4.927858 6 Li pz 103 -4.857817 6 Li px + 15 -4.758197 1 Li px 17 -4.630271 1 Li pz + 16 3.286710 1 Li py 104 -2.868663 6 Li py + 74 1.643144 5 Li px 134 1.628159 7 Li pz - Vector 35 Occ=0.000000D+00 E=-2.462899D-02 - MO Center= 1.2D-01, -1.5D+00, 1.2D-01, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.350931D-02 + MO Center= 4.0D-01, 2.6D+00, 4.3D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.018074 6 Li s 14 14.661198 1 Li s - 103 4.644901 6 Li px 105 4.649842 6 Li pz - 15 4.589564 1 Li px 17 4.431165 1 Li pz - 16 -3.407659 1 Li py 104 3.071349 6 Li py - 134 -1.719595 7 Li pz 74 -1.682668 5 Li px + 73 22.862107 5 Li s 131 -22.868318 7 Li s + 134 5.351704 7 Li pz 74 -5.270797 5 Li px + 17 3.790179 1 Li pz 15 -3.768970 1 Li px + 75 -3.655943 5 Li py 133 3.612063 7 Li py + 76 3.553807 5 Li pz 132 -3.498007 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.390158D-02 - MO Center= 7.2D-01, -8.5D-01, 7.0D-01, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.313432D-02 + MO Center= 5.7D-01, -8.1D-01, 5.5D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.085556 5 Li s 131 -8.064786 7 Li s - 105 5.352908 6 Li pz 103 -5.297082 6 Li px - 75 -2.591293 5 Li py 133 2.585900 7 Li py - 132 -2.304219 7 Li px 76 2.290349 5 Li pz - 69 -2.271467 5 Li s 127 2.271761 7 Li s + 73 11.246172 5 Li s 131 -11.191916 7 Li s + 103 -5.149112 6 Li px 105 5.171443 6 Li pz + 75 -3.279955 5 Li py 133 3.266440 7 Li py + 69 -2.603218 5 Li s 127 2.606269 7 Li s + 76 2.188207 5 Li pz 132 -2.180690 7 Li px - Vector 37 Occ=0.000000D+00 E=-2.328901D-02 - MO Center= -9.3D-01, -9.4D-01, -9.2D-01, r^2= 7.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.255738D-02 + MO Center= -1.0D+00, -7.7D-01, -1.0D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.211588 1 Li pz 15 5.124814 1 Li px - 73 -4.101407 5 Li s 131 3.916349 7 Li s - 132 -2.804492 7 Li px 76 2.785411 5 Li pz - 127 -2.050097 7 Li s 69 2.010759 5 Li s - 74 1.805403 5 Li px 75 1.794764 5 Li py + 17 -4.821846 1 Li pz 15 4.725478 1 Li px + 76 3.636111 5 Li pz 132 -3.650305 7 Li px + 103 -2.607943 6 Li px 105 2.576766 6 Li pz + 13 1.531948 1 Li pz 11 -1.502481 1 Li px + 74 1.474585 5 Li px 127 -1.409348 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.148257D-02 - MO Center= -3.5D-01, 8.0D-01, -3.4D-01, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.104508D-02 + MO Center= -3.8D-01, 9.2D-01, -3.7D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.001087 1 Li s 73 -14.805111 5 Li s - 131 -14.809887 7 Li s 102 7.453673 6 Li s - 69 -4.149971 5 Li s 127 -4.116291 7 Li s - 15 3.185536 1 Li px 17 3.192216 1 Li pz - 10 2.689559 1 Li s 16 2.700064 1 Li py + 14 23.211964 1 Li s 73 -15.577099 5 Li s + 131 -15.556046 7 Li s 102 7.749518 6 Li s + 69 -3.974364 5 Li s 127 -3.941517 7 Li s + 15 3.350918 1 Li px 17 3.361213 1 Li pz + 16 2.857467 1 Li py 10 2.478901 1 Li s - Vector 39 Occ=0.000000D+00 E=-1.913310D-02 - MO Center= -2.5D-02, -8.3D-01, -5.0D-02, r^2= 7.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.802826D-02 + MO Center= -1.6D-02, -1.1D+00, -4.7D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.758463 1 Li s 73 -17.033728 5 Li s - 131 -16.943755 7 Li s 102 16.386961 6 Li s - 10 -5.059447 1 Li s 98 -4.966692 6 Li s - 16 3.959616 1 Li py 104 3.374029 6 Li py - 134 3.127726 7 Li pz 74 3.085761 5 Li px + 14 16.490485 1 Li s 73 -16.455493 5 Li s + 102 16.474117 6 Li s 131 -16.347750 7 Li s + 10 -5.126203 1 Li s 98 -4.972993 6 Li s + 16 3.842086 1 Li py 104 3.352719 6 Li py + 134 3.019833 7 Li pz 74 2.983909 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.297853D-02 - MO Center= 7.0D-02, -1.1D+00, 5.6D-02, r^2= 5.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.222270D-02 + MO Center= 7.9D-02, -9.9D-01, 6.5D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.250700 6 Li s 14 -4.455174 1 Li s - 98 3.362142 6 Li s 73 -1.591509 5 Li s - 131 -1.514249 7 Li s 99 -1.406653 6 Li px - 100 1.407022 6 Li py 101 -1.381018 6 Li pz - 76 -1.136162 5 Li pz 132 -1.116555 7 Li px + 102 12.828185 6 Li s 14 -8.817885 1 Li s + 98 4.314050 6 Li s 10 -2.224704 1 Li s + 99 -1.751568 6 Li px 101 -1.721151 6 Li pz + 73 -1.693389 5 Li s 15 -1.654498 1 Li px + 17 -1.641287 1 Li pz 131 -1.612745 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.134638D-02 - MO Center= -1.5D-02, -2.9D-01, -2.1D-02, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.115600D-02 + MO Center= -3.3D-02, -3.0D-01, -4.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.637138 1 Li s 102 -39.438582 6 Li s - 10 10.067869 1 Li s 98 -9.640379 6 Li s - 103 5.850385 6 Li px 105 5.732897 6 Li pz - 15 5.501378 1 Li px 17 5.423962 1 Li pz - 11 3.706717 1 Li px 13 3.655345 1 Li pz + 14 38.887857 1 Li s 102 -38.295891 6 Li s + 10 9.842410 1 Li s 98 -9.259380 6 Li s + 103 5.745792 6 Li px 105 5.628080 6 Li pz + 15 5.347805 1 Li px 17 5.271308 1 Li pz + 11 3.654241 1 Li px 13 3.603072 1 Li pz - Vector 42 Occ=0.000000D+00 E=-3.099183D-03 - MO Center= -1.2D-01, 1.4D-02, -1.2D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-2.641368D-03 + MO Center= -1.2D-01, -3.5D-02, -1.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.209557 6 Li s 73 -4.256372 5 Li s - 131 -4.265615 7 Li s 98 4.169498 6 Li s - 10 3.438007 1 Li s 33 -3.030080 2 H s - 53 -3.028119 4 H s 43 2.186921 3 H s - 150 1.439207 8 H s 99 -1.373413 6 Li px + 102 5.850324 6 Li s 98 4.171847 6 Li s + 73 -4.135142 5 Li s 131 -4.143169 7 Li s + 10 3.526093 1 Li s 33 -3.079189 2 H s + 53 -3.077559 4 H s 43 2.191134 3 H s + 150 1.453205 8 H s 99 -1.364723 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.167392D-03 - MO Center= 1.3D-01, -5.8D-01, 1.3D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.406490D-03 + MO Center= 1.5D-01, -5.8D-01, 1.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.585573 5 Li s 131 -6.525209 7 Li s - 17 1.776765 1 Li pz 15 -1.746974 1 Li px - 33 -1.364660 2 H s 53 1.369787 4 H s - 76 1.234855 5 Li pz 132 -1.217424 7 Li px - 101 1.016569 6 Li pz 99 -1.005076 6 Li px + 73 6.838958 5 Li s 131 -6.780230 7 Li s + 17 1.807389 1 Li pz 15 -1.777219 1 Li px + 33 -1.445139 2 H s 53 1.449282 4 H s + 76 1.270874 5 Li pz 132 -1.253395 7 Li px + 101 1.032683 6 Li pz 99 -1.021298 6 Li px - Vector 44 Occ=0.000000D+00 E= 3.466914D-03 - MO Center= -3.5D-01, -6.0D-01, -3.4D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 3.663707D-03 + MO Center= -3.6D-01, -6.1D-01, -3.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.630461 5 Li s 131 -16.497102 7 Li s - 33 -4.431279 2 H s 53 4.426333 4 H s - 134 2.507891 7 Li pz 74 -2.484792 5 Li px - 105 2.264716 6 Li pz 76 2.227217 5 Li pz - 103 -2.232801 6 Li px 132 -2.186302 7 Li px + 73 16.285856 5 Li s 131 -16.156852 7 Li s + 33 -4.407079 2 H s 53 4.400978 4 H s + 134 2.449919 7 Li pz 74 -2.427746 5 Li px + 105 2.246711 6 Li pz 103 -2.215417 6 Li px + 76 2.154080 5 Li pz 132 -2.114603 7 Li px - Vector 45 Occ=0.000000D+00 E= 6.561172D-03 - MO Center= -1.7D-01, 1.1D+00, -1.7D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 6.956724D-03 + MO Center= -1.8D-01, 1.2D+00, -1.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.689992 1 Li s 73 -13.811761 5 Li s - 131 -13.848109 7 Li s 102 11.185493 6 Li s - 69 -3.093870 5 Li s 127 -3.069657 7 Li s - 43 2.705763 3 H s 75 2.710333 5 Li py - 133 2.688467 7 Li py 16 2.110726 1 Li py + 14 17.185402 1 Li s 73 -14.185535 5 Li s + 131 -14.205889 7 Li s 102 11.510586 6 Li s + 69 -3.321032 5 Li s 127 -3.298220 7 Li s + 75 2.753431 5 Li py 43 2.717336 3 H s + 133 2.729046 7 Li py 16 2.206254 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.160515D-02 - MO Center= 4.1D-02, -3.0D-01, 5.8D-02, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.179927D-02 + MO Center= 4.2D-02, -3.0D-01, 5.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.947511 7 Li s 69 7.901655 5 Li s - 14 -7.105632 1 Li s 102 -5.452322 6 Li s - 73 5.130898 5 Li s 131 4.926131 7 Li s - 10 -3.429929 1 Li s 16 -2.121115 1 Li py - 104 -1.840032 6 Li py 53 -1.744881 4 H s + 127 7.858992 7 Li s 69 7.812445 5 Li s + 14 -6.487336 1 Li s 102 -5.260432 6 Li s + 73 4.731614 5 Li s 131 4.521315 7 Li s + 10 -3.335238 1 Li s 16 -2.064762 1 Li py + 104 -1.807251 6 Li py 53 -1.790246 4 H s - Vector 47 Occ=0.000000D+00 E= 1.356363D-02 - MO Center= -4.9D-02, 8.5D-01, -2.5D-02, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.382267D-02 + MO Center= -4.8D-02, 8.4D-01, -2.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.394491 5 Li s 131 -3.373548 7 Li s - 69 -2.945101 5 Li s 127 2.855520 7 Li s - 130 -1.475686 7 Li pz 70 1.463962 5 Li px - 72 -1.420176 5 Li pz 76 1.396128 5 Li pz - 134 1.394155 7 Li pz 74 -1.370343 5 Li px + 73 3.581300 5 Li s 131 -3.554806 7 Li s + 69 -2.938058 5 Li s 127 2.847812 7 Li s + 130 -1.469771 7 Li pz 70 1.458620 5 Li px + 76 1.439428 5 Li pz 134 1.436953 7 Li pz + 72 -1.415493 5 Li pz 74 -1.414719 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.517698D-02 - MO Center= -4.4D-02, -9.6D-01, -4.7D-02, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.558684D-02 + MO Center= -3.2D-02, -9.7D-01, -3.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.398580 6 Li s 14 -4.238244 1 Li s - 10 -3.642307 1 Li s 98 2.685278 6 Li s - 99 -2.028771 6 Li px 101 -1.998008 6 Li pz - 11 -1.966143 1 Li px 13 -1.937425 1 Li pz - 132 -1.162635 7 Li px 76 -1.144981 5 Li pz + 102 5.995725 6 Li s 14 -3.895859 1 Li s + 10 -3.704605 1 Li s 98 2.716227 6 Li s + 99 -2.031568 6 Li px 101 -2.000470 6 Li pz + 11 -1.977839 1 Li px 13 -1.948722 1 Li pz + 132 -1.162885 7 Li px 76 -1.145709 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.215311D-02 - MO Center= -2.5D-01, -4.1D-01, 1.3D-01, r^2= 4.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.239078D-02 + MO Center= -2.9D-01, -4.1D-01, 1.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.355392 7 Li s 73 24.976930 5 Li s - 133 4.330987 7 Li py 17 4.019769 1 Li pz - 75 -4.017394 5 Li py 134 3.827525 7 Li pz - 15 -3.774679 1 Li px 103 -3.649577 6 Li px - 132 -3.587447 7 Li px 74 -3.466683 5 Li px + 131 27.832691 7 Li s 73 -25.081207 5 Li s + 133 -4.406760 7 Li py 17 -4.076149 1 Li pz + 75 4.035733 5 Li py 134 -3.895269 7 Li pz + 15 3.807865 1 Li px 103 3.713304 6 Li px + 132 3.650561 7 Li px 74 3.488326 5 Li px - Vector 50 Occ=0.000000D+00 E= 2.236741D-02 - MO Center= 1.6D-01, -1.5D+00, -2.6D-01, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 2.257309D-02 + MO Center= 1.8D-01, -1.6D+00, -3.0D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.185856 6 Li s 73 16.827857 5 Li s - 14 -13.157120 1 Li s 131 12.562658 7 Li s - 98 6.686515 6 Li s 53 -5.422633 4 H s - 33 -5.096358 2 H s 10 3.830789 1 Li s - 104 -2.585740 6 Li py 75 -2.526178 5 Li py + 73 17.254543 5 Li s 102 -17.300404 6 Li s + 14 -13.193767 1 Li s 131 12.299087 7 Li s + 98 6.634058 6 Li s 53 -5.422575 4 H s + 33 -5.047975 2 H s 10 3.762440 1 Li s + 75 -2.607601 5 Li py 104 -2.585662 6 Li py - Vector 51 Occ=0.000000D+00 E= 2.911543D-02 - MO Center= -1.4D-01, -2.8D-01, -1.4D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 2.925013D-02 + MO Center= -1.4D-01, -2.7D-01, -1.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.279321 1 Li s 102 -26.227938 6 Li s - 10 -7.589972 1 Li s 98 6.951365 6 Li s - 15 4.695071 1 Li px 17 4.610392 1 Li pz - 103 4.235738 6 Li px 105 4.157758 6 Li pz - 43 4.008410 3 H s 150 -3.658669 8 H s + 14 31.416606 1 Li s 102 -26.315937 6 Li s + 10 -7.533929 1 Li s 98 6.902142 6 Li s + 15 4.711980 1 Li px 17 4.626689 1 Li pz + 103 4.251382 6 Li px 105 4.172773 6 Li pz + 43 4.030498 3 H s 150 -3.674014 8 H s - Vector 52 Occ=0.000000D+00 E= 4.106302D-02 - MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 4.113619D-02 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.140962 6 Li s 73 -9.698847 5 Li s - 131 -9.720512 7 Li s 69 8.045399 5 Li s - 127 8.041785 7 Li s 98 -6.538174 6 Li s - 10 -5.842941 1 Li s 33 -4.238388 2 H s - 53 -4.222848 4 H s 14 4.107780 1 Li s + 102 16.193152 6 Li s 73 -9.874188 5 Li s + 131 -9.896170 7 Li s 69 8.046040 5 Li s + 127 8.042420 7 Li s 98 -6.524900 6 Li s + 10 -5.889621 1 Li s 14 4.413344 1 Li s + 33 -4.234356 2 H s 53 -4.218768 4 H s - Vector 53 Occ=0.000000D+00 E= 4.481203D-02 + Vector 53 Occ=0.000000D+00 E= 4.492767D-02 MO Center= -2.9D-01, 7.6D-01, -2.6D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.095627 1 Li s 102 -28.827253 6 Li s - 10 -6.800625 1 Li s 43 -4.512313 3 H s - 15 4.456673 1 Li px 17 4.430629 1 Li pz - 98 4.129520 6 Li s 103 4.030041 6 Li px - 105 3.930243 6 Li pz 150 3.841523 8 H s + 14 33.408677 1 Li s 102 -29.221872 6 Li s + 10 -6.778596 1 Li s 15 4.503685 1 Li px + 43 -4.502068 3 H s 17 4.476059 1 Li pz + 98 4.181079 6 Li s 103 4.086676 6 Li px + 105 3.986773 6 Li pz 150 3.849937 8 H s - Vector 54 Occ=0.000000D+00 E= 4.528149D-02 - MO Center= 3.1D-01, -3.8D-01, 2.9D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.542573D-02 + MO Center= 3.1D-01, -3.8D-01, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.325525 6 Li pz 103 2.196631 6 Li px - 101 2.010229 6 Li pz 99 -1.979779 6 Li px - 15 -1.681794 1 Li px 17 1.616773 1 Li pz - 128 -1.546982 7 Li px 72 1.525784 5 Li pz - 76 -1.471344 5 Li pz 132 1.474945 7 Li px + 105 -2.357982 6 Li pz 103 2.230095 6 Li px + 101 2.014205 6 Li pz 99 -1.983856 6 Li px + 15 -1.689061 1 Li px 17 1.625943 1 Li pz + 128 -1.549503 7 Li px 72 1.528053 5 Li pz + 76 -1.494818 5 Li pz 132 1.499408 7 Li px - Vector 55 Occ=0.000000D+00 E= 4.960353D-02 - MO Center= -1.2D-02, -1.0D+00, -2.5D-02, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 4.977033D-02 + MO Center= -1.1D-02, -1.1D+00, -2.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.635615 6 Li s 14 -7.641911 1 Li s - 12 -2.414585 1 Li py 100 2.374580 6 Li py - 103 -2.317396 6 Li px 150 -2.315123 8 H s - 43 2.281621 3 H s 105 -2.262745 6 Li pz - 15 -2.105293 1 Li px 17 -2.084932 1 Li pz + 102 9.743701 6 Li s 14 -7.749966 1 Li s + 12 -2.416306 1 Li py 100 2.379471 6 Li py + 103 -2.349756 6 Li px 105 -2.294334 6 Li pz + 150 -2.290849 8 H s 43 2.259254 3 H s + 15 -2.137868 1 Li px 17 -2.116880 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.439461D-02 + Vector 56 Occ=0.000000D+00 E= 5.445577D-02 MO Center= -3.9D-01, -8.2D-01, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.198027 7 Li s 69 5.151002 5 Li s - 73 -4.073433 5 Li s 131 3.996857 7 Li s - 71 -1.983052 5 Li py 13 1.970743 1 Li pz - 129 1.971251 7 Li py 11 -1.916651 1 Li px - 15 1.600786 1 Li px 17 -1.598765 1 Li pz + 127 -5.206948 7 Li s 69 5.159930 5 Li s + 73 -4.222125 5 Li s 131 4.145214 7 Li s + 13 1.974457 1 Li pz 71 -1.984216 5 Li py + 129 1.972405 7 Li py 11 -1.920142 1 Li px + 15 1.632961 1 Li px 17 -1.631593 1 Li pz - Vector 57 Occ=0.000000D+00 E= 6.798063D-02 - MO Center= -1.1D-01, -5.0D-01, 4.5D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 6.816574D-02 + MO Center= -1.2D-01, -5.0D-01, 5.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.331788 5 Li s 131 -8.832775 7 Li s - 53 3.970534 4 H s 33 -3.808208 2 H s - 127 3.292276 7 Li s 69 -2.312258 5 Li s - 134 1.880172 7 Li pz 76 1.868847 5 Li pz - 74 -1.836922 5 Li px 132 -1.783370 7 Li px + 73 9.480917 5 Li s 131 -8.918623 7 Li s + 53 3.978684 4 H s 33 -3.796398 2 H s + 127 3.370682 7 Li s 69 -2.241429 5 Li s + 134 1.908069 7 Li pz 76 1.898424 5 Li pz + 74 -1.859098 5 Li px 132 -1.802596 7 Li px - Vector 58 Occ=0.000000D+00 E= 6.862583D-02 - MO Center= -3.6D-02, -6.3D-01, -2.0D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 6.872476D-02 + MO Center= -2.5D-02, -6.3D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.408591 6 Li s 98 6.846130 6 Li s - 69 -5.875668 5 Li s 127 -5.340126 7 Li s - 131 -3.386740 7 Li s 14 -2.881753 1 Li s - 43 2.567701 3 H s 100 2.469726 6 Li py - 10 2.230656 1 Li s 72 -2.098669 5 Li pz + 102 8.452487 6 Li s 98 6.875141 6 Li s + 69 -5.909139 5 Li s 127 -5.299147 7 Li s + 131 -3.484704 7 Li s 14 -2.993258 1 Li s + 43 2.571834 3 H s 100 2.473824 6 Li py + 10 2.196610 1 Li s 72 -2.109677 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.152828D-02 - MO Center= -6.1D-02, -5.1D-01, -7.7D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.158245D-02 + MO Center= -6.0D-02, -5.1D-01, -7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.187237 1 Li s 102 -14.629744 6 Li s - 10 10.216692 1 Li s 98 -6.601310 6 Li s - 11 3.266227 1 Li px 13 3.224920 1 Li pz - 99 2.582844 6 Li px 101 2.558694 6 Li pz - 15 2.175700 1 Li px 17 2.173024 1 Li pz + 14 16.185536 1 Li s 102 -14.618171 6 Li s + 10 10.230149 1 Li s 98 -6.574671 6 Li s + 11 3.268583 1 Li px 13 3.228137 1 Li pz + 99 2.578755 6 Li px 101 2.555752 6 Li pz + 15 2.172779 1 Li px 17 2.171421 1 Li pz - Vector 60 Occ=0.000000D+00 E= 7.926203D-02 - MO Center= 4.1D-02, -4.1D-01, 3.5D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 7.937425D-02 + MO Center= 4.1D-02, -4.1D-01, 3.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.693818 1 Li s 33 7.020028 2 H s - 53 7.005624 4 H s 73 -5.513545 5 Li s - 131 -5.491421 7 Li s 98 -4.445891 6 Li s - 102 3.960604 6 Li s 10 -2.933681 1 Li s - 69 -1.789496 5 Li s 127 -1.793661 7 Li s + 14 7.710041 1 Li s 33 7.024333 2 H s + 53 7.009616 4 H s 73 -5.546195 5 Li s + 131 -5.523130 7 Li s 98 -4.444281 6 Li s + 102 4.012841 6 Li s 10 -2.936763 1 Li s + 69 -1.799373 5 Li s 127 -1.803812 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.299301D-01 + Vector 61 Occ=0.000000D+00 E= 1.299738D-01 MO Center= -3.7D-02, -3.3D-01, -3.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.426100 5 Li s 127 1.428076 7 Li s - 94 -0.900082 6 Li s 123 -0.890914 7 Li s - 6 -0.884194 1 Li s 65 -0.886537 5 Li s - 85 -0.876109 5 Li dxz 143 -0.875505 7 Li dxz - 32 0.819491 2 H s 52 0.822067 4 H s + 69 1.428210 5 Li s 127 1.430204 7 Li s + 94 -0.901179 6 Li s 123 -0.891889 7 Li s + 6 -0.885086 1 Li s 65 -0.887468 5 Li s + 85 -0.875957 5 Li dxz 143 -0.875338 7 Li dxz + 32 0.819712 2 H s 52 0.822290 4 H s - Vector 62 Occ=0.000000D+00 E= 1.361285D-01 + Vector 62 Occ=0.000000D+00 E= 1.361349D-01 MO Center= 7.6D-02, 3.0D-01, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.605131 2 H s 53 -1.603242 4 H s - 87 0.941604 5 Li dyz 142 -0.938723 7 Li dxy - 131 -0.392756 7 Li s 73 0.384692 5 Li s - 84 0.353579 5 Li dxy 143 0.336330 7 Li dxz - 145 -0.329645 7 Li dyz 85 -0.316090 5 Li dxz + 33 1.606300 2 H s 53 -1.604348 4 H s + 87 0.941732 5 Li dyz 142 -0.938896 7 Li dxy + 131 -0.395696 7 Li s 73 0.387636 5 Li s + 84 0.353541 5 Li dxy 143 0.336502 7 Li dxz + 145 -0.329642 7 Li dyz 85 -0.316248 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.398167D-01 + Vector 63 Occ=0.000000D+00 E= 1.398415D-01 MO Center= -8.3D-02, -2.1D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.917087 1 Li s 102 -1.808072 6 Li s - 150 -1.266590 8 H s 10 1.105300 1 Li s - 43 1.107799 3 H s 98 -0.774441 6 Li s - 149 -0.616672 8 H s 142 0.582211 7 Li dxy - 145 0.562044 7 Li dyz 87 0.550812 5 Li dyz + 14 1.916743 1 Li s 102 -1.805804 6 Li s + 150 -1.267084 8 H s 10 1.104699 1 Li s + 43 1.107984 3 H s 98 -0.774172 6 Li s + 149 -0.617404 8 H s 142 0.582161 7 Li dxy + 145 0.562079 7 Li dyz 87 0.550832 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.448916D-01 + Vector 64 Occ=0.000000D+00 E= 1.448972D-01 MO Center= -1.1D-01, 1.2D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.010309 2 H s 53 -2.985152 4 H s - 84 -0.837881 5 Li dxy 145 0.828891 7 Li dyz - 144 -0.559046 7 Li dyy 86 0.550755 5 Li dyy - 85 -0.482331 5 Li dxz 143 0.468818 7 Li dxz - 13 -0.422332 1 Li pz 9 -0.416814 1 Li pz + 33 3.011337 2 H s 53 -2.986003 4 H s + 84 -0.838177 5 Li dxy 145 0.829083 7 Li dyz + 144 -0.558854 7 Li dyy 86 0.550544 5 Li dyy + 85 -0.482574 5 Li dxz 143 0.469080 7 Li dxz + 13 -0.422133 1 Li pz 9 -0.416988 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.577508D-01 + Vector 65 Occ=0.000000D+00 E= 1.577465D-01 MO Center= -6.1D-02, -6.2D-01, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.572479 1 Li pz 7 0.561732 1 Li px - 116 -0.529773 6 Li dyz 113 0.520954 6 Li dxy - 28 0.505492 1 Li dyz 25 -0.493139 1 Li dxy - 84 -0.479397 5 Li dxy 145 0.470710 7 Li dyz - 83 -0.423506 5 Li dxx 146 0.425139 7 Li dzz + 9 -0.572287 1 Li pz 7 0.561554 1 Li px + 116 -0.529797 6 Li dyz 113 0.520974 6 Li dxy + 28 0.505513 1 Li dyz 25 -0.493151 1 Li dxy + 84 -0.478897 5 Li dxy 145 0.470222 7 Li dyz + 83 -0.423601 5 Li dxx 146 0.425231 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 1.726151D-01 + Vector 66 Occ=0.000000D+00 E= 1.726546D-01 MO Center= -2.0D-02, -4.4D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.041142 5 Li s 127 3.044896 7 Li s - 10 -2.331919 1 Li s 33 -1.898236 2 H s - 53 -1.897899 4 H s 98 -1.684833 6 Li s - 14 -1.306126 1 Li s 12 -1.238249 1 Li py - 100 -1.150782 6 Li py 73 1.052393 5 Li s + 69 3.042121 5 Li s 127 3.045897 7 Li s + 10 -2.330353 1 Li s 33 -1.900093 2 H s + 53 -1.899692 4 H s 98 -1.683905 6 Li s + 14 -1.313020 1 Li s 12 -1.238791 1 Li py + 100 -1.151407 6 Li py 73 1.058351 5 Li s - Vector 67 Occ=0.000000D+00 E= 1.808962D-01 + Vector 67 Occ=0.000000D+00 E= 1.808991D-01 MO Center= 1.7D-02, 8.5D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.085628 5 Li s 131 -2.065500 7 Li s - 86 -0.803576 5 Li dyy 144 0.801120 7 Li dyy - 32 -0.746003 2 H s 52 0.749410 4 H s - 145 0.733502 7 Li dyz 84 -0.711779 5 Li dxy - 87 0.596804 5 Li dyz 142 -0.595882 7 Li dxy + 73 2.087161 5 Li s 131 -2.066958 7 Li s + 86 -0.803466 5 Li dyy 144 0.801000 7 Li dyy + 32 -0.746290 2 H s 52 0.749686 4 H s + 145 0.733483 7 Li dyz 84 -0.711735 5 Li dxy + 87 0.596815 5 Li dyz 142 -0.595889 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.033343D-01 - MO Center= -2.2D-02, -3.6D-02, -9.2D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.033629D-01 + MO Center= -2.2D-02, -3.6D-02, -9.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.483844 2 H s 53 -2.471259 4 H s - 127 1.736959 7 Li s 69 -1.697140 5 Li s - 73 -1.455989 5 Li s 131 1.418762 7 Li s - 143 -1.260608 7 Li dxz 85 1.251445 5 Li dxz - 130 -0.969437 7 Li pz 70 0.942080 5 Li px + 33 2.486480 2 H s 53 -2.473736 4 H s + 127 1.736913 7 Li s 69 -1.696969 5 Li s + 73 -1.448138 5 Li s 131 1.410460 7 Li s + 143 -1.260652 7 Li dxz 85 1.251472 5 Li dxz + 130 -0.969931 7 Li pz 70 0.942527 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.171886D-01 - MO Center= 1.1D-01, -1.0D+00, 1.3D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.172284D-01 + MO Center= 9.1D-02, -1.0D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.897484 1 Li s 98 2.681886 6 Li s - 69 -2.536816 5 Li s 127 -2.518003 7 Li s - 52 -1.706079 4 H s 32 -1.687780 2 H s - 14 -1.417793 1 Li s 26 0.905566 1 Li dxz - 99 -0.909259 6 Li px 100 0.902919 6 Li py + 10 2.847929 1 Li s 98 2.637095 6 Li s + 69 -2.499691 5 Li s 127 -2.481693 7 Li s + 52 -1.677120 4 H s 32 -1.654308 2 H s + 14 -1.404264 1 Li s 99 -0.912740 6 Li px + 26 0.889999 1 Li dxz 100 0.889081 6 Li py - Vector 70 Occ=0.000000D+00 E= 2.173172D-01 - MO Center= -1.8D-01, -1.1D+00, -2.2D-01, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.173274D-01 + MO Center= -1.6D-01, -1.1D+00, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.894009 1 Li dzz 24 0.832587 1 Li dxx - 112 0.743940 6 Li dxx 117 -0.720000 6 Li dzz - 10 -0.584890 1 Li s 69 0.548071 5 Li s - 127 0.539076 7 Li s 98 -0.532673 6 Li s - 13 -0.482714 1 Li pz 25 -0.466997 1 Li dxy + 29 0.890830 1 Li dzz 24 -0.806803 1 Li dxx + 10 0.772730 1 Li s 112 -0.735638 6 Li dxx + 69 -0.715435 5 Li s 98 0.706678 6 Li s + 117 0.704578 6 Li dzz 127 -0.704602 7 Li s + 13 0.521927 1 Li pz 101 -0.479904 6 Li pz - Vector 71 Occ=0.000000D+00 E= 2.223858D-01 + Vector 71 Occ=0.000000D+00 E= 2.224031D-01 MO Center= -2.6D-01, -6.7D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.742972 6 Li s 14 -2.902202 1 Li s - 10 -1.337574 1 Li s 95 1.295187 6 Li px - 97 1.274277 6 Li pz 7 1.111809 1 Li px - 9 1.092025 1 Li pz 94 -0.861813 6 Li s - 11 -0.849857 1 Li px 13 -0.833854 1 Li pz + 102 3.744159 6 Li s 14 -2.902423 1 Li s + 10 -1.336267 1 Li s 95 1.293921 6 Li px + 97 1.273031 6 Li pz 7 1.112903 1 Li px + 9 1.093108 1 Li pz 94 -0.859430 6 Li s + 11 -0.850325 1 Li px 13 -0.834254 1 Li pz - Vector 72 Occ=0.000000D+00 E= 2.251965D-01 - MO Center= 3.7D-02, -3.2D-01, 2.7D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.252013D-01 + MO Center= 3.8D-02, -3.2D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.455932 2 H s 53 4.441043 4 H s - 14 3.206828 1 Li s 98 -3.202504 6 Li s - 10 -2.916533 1 Li s 32 2.549344 2 H s - 52 2.552190 4 H s 73 -2.501556 5 Li s - 131 -2.501682 7 Li s 102 2.226726 6 Li s + 33 4.458375 2 H s 53 4.443533 4 H s + 14 3.211295 1 Li s 98 -3.212914 6 Li s + 10 -2.926870 1 Li s 32 2.554422 2 H s + 52 2.557238 4 H s 73 -2.509981 5 Li s + 131 -2.510212 7 Li s 102 2.239965 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.299033D-01 - MO Center= 7.0D-02, -6.0D-01, 6.4D-02, r^2= 1.2D+01 + Vector 73 Occ=0.000000D+00 E= 2.298925D-01 + MO Center= 7.0D-02, -6.0D-01, 6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.511745 6 Li s 10 2.466605 1 Li s - 142 -0.965909 7 Li dxy 87 -0.952542 5 Li dyz - 14 -0.864452 1 Li s 102 0.805149 6 Li s - 84 -0.744883 5 Li dxy 115 0.730302 6 Li dyy - 145 -0.728192 7 Li dyz 27 -0.641877 1 Li dyy + 98 -2.509501 6 Li s 10 2.470512 1 Li s + 142 -0.965341 7 Li dxy 87 -0.951972 5 Li dyz + 14 -0.866375 1 Li s 102 0.803278 6 Li s + 84 -0.744605 5 Li dxy 115 0.729735 6 Li dyy + 145 -0.727928 7 Li dyz 27 -0.642462 1 Li dyy - Vector 74 Occ=0.000000D+00 E= 2.535426D-01 + Vector 74 Occ=0.000000D+00 E= 2.535648D-01 MO Center= -1.8D-01, -5.4D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.861237 2 H s 53 1.842909 4 H s - 14 1.664499 1 Li s 10 -1.272286 1 Li s - 73 -1.167812 5 Li s 131 -1.131119 7 Li s - 98 -0.920173 6 Li s 26 0.821930 1 Li dxz - 145 0.807591 7 Li dyz 84 0.789297 5 Li dxy + 33 1.863158 2 H s 53 1.844620 4 H s + 14 1.665199 1 Li s 10 -1.268127 1 Li s + 73 -1.169076 5 Li s 131 -1.132124 7 Li s + 98 -0.918048 6 Li s 26 0.821667 1 Li dxz + 145 0.807130 7 Li dyz 84 0.788840 5 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.841757D-01 + Vector 75 Occ=0.000000D+00 E= 2.841990D-01 MO Center= 1.2D-01, -5.7D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.181928 5 Li s 131 -5.203995 7 Li s - 127 3.865457 7 Li s 69 -3.812207 5 Li s - 32 -3.200397 2 H s 52 3.121912 4 H s - 123 2.245412 7 Li s 65 -2.203759 5 Li s - 125 -2.110847 7 Li py 33 -2.086356 2 H s + 73 5.188997 5 Li s 131 -5.211509 7 Li s + 127 3.867890 7 Li s 69 -3.814070 5 Li s + 32 -3.196494 2 H s 52 3.117316 4 H s + 123 2.242564 7 Li s 65 -2.200458 5 Li s + 125 -2.108630 7 Li py 33 -2.087799 2 H s - Vector 76 Occ=0.000000D+00 E= 2.880742D-01 + Vector 76 Occ=0.000000D+00 E= 2.880854D-01 MO Center= 1.7D-01, -1.6D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.413832 5 Li s 127 3.348504 7 Li s - 52 -3.208877 4 H s 32 -3.125302 2 H s - 14 2.997575 1 Li s 98 -2.886676 6 Li s - 73 -2.632504 5 Li s 131 -2.507438 7 Li s - 65 1.984403 5 Li s 123 1.931469 7 Li s + 69 3.414661 5 Li s 127 3.348687 7 Li s + 52 -3.210646 4 H s 32 -3.126654 2 H s + 14 3.008141 1 Li s 98 -2.886025 6 Li s + 73 -2.642855 5 Li s 131 -2.516767 7 Li s + 65 1.984316 5 Li s 123 1.931163 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.041739D-01 + Vector 77 Occ=0.000000D+00 E= 3.041698D-01 MO Center= -1.7D-01, -4.4D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.047199 1 Li s 98 -5.185159 6 Li s - 14 -2.340341 1 Li s 25 1.347002 1 Li dxy - 28 1.336294 1 Li dyz 11 1.277309 1 Li px - 13 1.272754 1 Li pz 94 -1.196671 6 Li s - 12 1.135513 1 Li py 7 1.127623 1 Li px + 10 6.047104 1 Li s 98 -5.185626 6 Li s + 14 -2.345223 1 Li s 25 1.346812 1 Li dxy + 28 1.336097 1 Li dyz 11 1.277543 1 Li px + 13 1.273001 1 Li pz 94 -1.196273 6 Li s + 12 1.135764 1 Li py 7 1.126805 1 Li px - Vector 78 Occ=0.000000D+00 E= 3.100293D-01 - MO Center= 1.2D-01, 4.8D-02, 1.5D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.100463D-01 + MO Center= 1.2D-01, 5.0D-02, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.502068 7 Li s 73 4.457788 5 Li s - 32 -3.116161 2 H s 52 3.091260 4 H s - 123 1.808764 7 Li s 65 -1.770211 5 Li s - 125 -1.428854 7 Li py 67 1.411881 5 Li py - 112 1.046815 6 Li dxx 117 -1.046397 6 Li dzz + 131 -4.512400 7 Li s 73 4.468130 5 Li s + 32 -3.122927 2 H s 52 3.098072 4 H s + 123 1.813433 7 Li s 65 -1.774795 5 Li s + 125 -1.432158 7 Li py 67 1.415191 5 Li py + 112 1.047853 6 Li dxx 117 -1.047459 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.223075D-01 - MO Center= -3.4D-01, 7.5D-01, 1.6D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.223174D-01 + MO Center= -3.7D-01, 6.5D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.190122 7 Li s 14 2.908889 1 Li s - 73 -2.786426 5 Li s 102 2.529709 6 Li s - 42 -1.033278 3 H s 123 1.034007 7 Li s - 149 -1.002201 8 H s 43 0.972488 3 H s - 65 0.899720 5 Li s 66 -0.865173 5 Li px + 131 3.123841 7 Li s 14 -2.828779 1 Li s + 73 2.671681 5 Li s 102 -2.445662 6 Li s + 123 -1.011811 7 Li s 42 1.001293 3 H s + 149 0.971447 8 H s 43 -0.943476 3 H s + 24 0.881341 1 Li dxx 66 0.871226 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.225539D-01 - MO Center= -2.0D-02, -3.2D-01, -5.5D-01, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.225495D-01 + MO Center= 1.4D-02, -2.2D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.054621 5 Li s 102 -1.477610 6 Li s - 14 -1.449262 1 Li s 25 -1.214169 1 Li dxy - 131 1.163241 7 Li s 28 1.103135 1 Li dyz - 29 0.951211 1 Li dzz 83 0.862925 5 Li dxx - 84 0.812716 5 Li dxy 126 0.777746 7 Li pz + 73 2.208783 5 Li s 14 -1.611507 1 Li s + 102 -1.617293 6 Li s 131 1.340547 7 Li s + 25 -1.182179 1 Li dxy 28 1.061146 1 Li dyz + 29 0.956775 1 Li dzz 83 0.864615 5 Li dxx + 126 0.797267 7 Li pz 84 0.792612 5 Li dxy - Vector 81 Occ=0.000000D+00 E= 3.347196D-01 + Vector 81 Occ=0.000000D+00 E= 3.347362D-01 MO Center= 2.3D-02, -8.8D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.390894 6 Li s 14 -11.836353 1 Li s - 10 3.664024 1 Li s 98 -3.396642 6 Li s - 26 2.628094 1 Li dxz 114 -2.566818 6 Li dxz - 95 2.399757 6 Li px 97 2.352924 6 Li pz - 7 2.290104 1 Li px 9 2.252354 1 Li pz + 102 13.400455 6 Li s 14 -11.842703 1 Li s + 10 3.662360 1 Li s 98 -3.394253 6 Li s + 26 2.627917 1 Li dxz 114 -2.566710 6 Li dxz + 95 2.398313 6 Li px 97 2.351464 6 Li pz + 7 2.288679 1 Li px 9 2.250902 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.387894D-01 + Vector 82 Occ=0.000000D+00 E= 3.388074D-01 MO Center= -6.2D-02, 1.9D+00, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.028228 1 Li s 73 -3.992567 5 Li s - 131 -3.956378 7 Li s 69 -3.794812 5 Li s - 127 -3.796546 7 Li s 43 2.356066 3 H s - 65 -2.334901 5 Li s 123 -2.341416 7 Li s - 98 2.140755 6 Li s 150 1.758979 8 H s + 14 7.038103 1 Li s 73 -3.998812 5 Li s + 131 -3.962786 7 Li s 69 -3.795673 5 Li s + 127 -3.797335 7 Li s 43 2.356919 3 H s + 65 -2.335252 5 Li s 123 -2.341730 7 Li s + 98 2.141062 6 Li s 150 1.759517 8 H s - Vector 83 Occ=0.000000D+00 E= 3.474634D-01 + Vector 83 Occ=0.000000D+00 E= 3.474862D-01 MO Center= 5.7D-02, 2.9D-02, 5.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.427831 5 Li s 131 -5.442836 7 Li s - 32 3.077930 2 H s 52 -3.065219 4 H s - 33 1.869942 2 H s 53 -1.839318 4 H s - 86 1.803666 5 Li dyy 144 -1.800682 7 Li dyy - 65 -1.543437 5 Li s 123 1.531329 7 Li s + 73 5.436498 5 Li s 131 -5.451463 7 Li s + 32 3.078007 2 H s 52 -3.065171 4 H s + 33 1.873416 2 H s 53 -1.842558 4 H s + 86 1.803420 5 Li dyy 144 -1.800545 7 Li dyy + 65 -1.543573 5 Li s 123 1.531508 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.643793D-01 - MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.644114D-01 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.598691 6 Li s 14 -13.071929 1 Li s - 94 -2.001872 6 Li s 103 -1.833683 6 Li px - 105 -1.789302 6 Li pz 15 -1.644213 1 Li px - 17 -1.616283 1 Li pz 98 -1.554639 6 Li s - 104 1.493774 6 Li py 95 1.329938 6 Li px + 102 14.623502 6 Li s 14 -13.091985 1 Li s + 94 -2.004988 6 Li s 103 -1.836459 6 Li px + 105 -1.791975 6 Li pz 15 -1.646603 1 Li px + 17 -1.618619 1 Li pz 98 -1.557373 6 Li s + 104 1.496731 6 Li py 95 1.331658 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.701068D-01 - MO Center= -1.3D-01, 6.1D-02, -6.4D-02, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.701505D-01 + MO Center= -1.3D-01, 6.1D-02, -6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.242760 5 Li s 131 -6.186712 7 Li s - 123 1.836032 7 Li s 65 -1.813577 5 Li s - 127 1.472403 7 Li s 69 -1.453311 5 Li s - 75 -1.166477 5 Li py 133 1.153347 7 Li py - 17 0.993244 1 Li pz 15 -0.977518 1 Li px + 73 6.247974 5 Li s 131 -6.193395 7 Li s + 123 1.835129 7 Li s 65 -1.812557 5 Li s + 127 1.473547 7 Li s 69 -1.453433 5 Li s + 75 -1.168185 5 Li py 133 1.155198 7 Li py + 17 0.994712 1 Li pz 15 -0.978616 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.712983D-01 + Vector 86 Occ=0.000000D+00 E= 3.713185D-01 MO Center= -5.0D-01, -1.5D+00, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.482795 1 Li s 73 -5.064427 5 Li s - 131 -5.045860 7 Li s 10 -3.944625 1 Li s - 6 -3.451558 1 Li s 69 3.201208 5 Li s - 127 3.196404 7 Li s 98 -3.137064 6 Li s - 94 -2.993630 6 Li s 102 2.282474 6 Li s + 14 8.496347 1 Li s 73 -5.070938 5 Li s + 131 -5.050185 7 Li s 10 -3.943735 1 Li s + 6 -3.451794 1 Li s 69 3.200524 5 Li s + 127 3.195231 7 Li s 98 -3.135805 6 Li s + 94 -2.992679 6 Li s 102 2.279764 6 Li s - Vector 87 Occ=0.000000D+00 E= 3.738561D-01 + Vector 87 Occ=0.000000D+00 E= 3.739042D-01 MO Center= 2.6D-02, 1.4D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.662334 1 Li s 131 -1.682225 7 Li s - 73 -1.557001 5 Li s 65 -1.047423 5 Li s - 67 -1.017216 5 Li py 125 -1.020553 7 Li py - 123 -1.002256 7 Li s 102 0.819134 6 Li s - 86 0.733035 5 Li dyy 144 0.717709 7 Li dyy + 14 2.666065 1 Li s 131 -1.688606 7 Li s + 73 -1.563371 5 Li s 65 -1.047522 5 Li s + 67 -1.018283 5 Li py 125 -1.021614 7 Li py + 123 -1.002396 7 Li s 102 0.828668 6 Li s + 86 0.733579 5 Li dyy 144 0.718258 7 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.779708D-01 - MO Center= 3.7D-02, 5.1D-01, 6.0D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.779935D-01 + MO Center= 3.8D-02, 5.1D-01, 6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.153955 7 Li s 73 1.136275 5 Li s - 66 1.099299 5 Li px 126 -1.091582 7 Li pz - 124 -0.861769 7 Li px 68 0.836160 5 Li pz - 70 -0.699556 5 Li px 130 0.692874 7 Li pz - 62 -0.669357 5 Li px 122 0.661390 7 Li pz + 131 -1.158101 7 Li s 73 1.140310 5 Li s + 66 1.099125 5 Li px 126 -1.091419 7 Li pz + 124 -0.861347 7 Li px 68 0.835732 5 Li pz + 70 -0.699685 5 Li px 130 0.692990 7 Li pz + 62 -0.669471 5 Li px 122 0.661492 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.856504D-01 + Vector 89 Occ=0.000000D+00 E= 3.856683D-01 MO Center= -2.6D-02, -1.1D+00, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.511188 1 Li s 94 -2.373016 6 Li s - 10 2.200335 1 Li s 98 -2.052030 6 Li s - 24 -1.594949 1 Li dxx 29 -1.591671 1 Li dzz - 27 -1.485996 1 Li dyy 112 1.478096 6 Li dxx - 117 1.475997 6 Li dzz 102 -1.420016 6 Li s + 6 2.511630 1 Li s 94 -2.373127 6 Li s + 10 2.200810 1 Li s 98 -2.051878 6 Li s + 24 -1.595098 1 Li dxx 29 -1.591823 1 Li dzz + 27 -1.486298 1 Li dyy 112 1.478023 6 Li dxx + 117 1.475929 6 Li dzz 102 -1.415213 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.066437D-01 + Vector 90 Occ=0.000000D+00 E= 4.066739D-01 MO Center= -5.4D-02, -1.2D+00, -5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.565260 2 H s 52 -4.513795 4 H s - 73 3.049109 5 Li s 131 -3.039986 7 Li s - 97 -2.287399 6 Li pz 95 2.245014 6 Li px - 9 -2.070481 1 Li pz 7 2.017507 1 Li px - 117 1.020848 6 Li dzz 112 -1.012152 6 Li dxx + 32 4.561882 2 H s 52 -4.510610 4 H s + 73 3.053278 5 Li s 131 -3.044480 7 Li s + 97 -2.286929 6 Li pz 95 2.244447 6 Li px + 9 -2.070084 1 Li pz 7 2.017062 1 Li px + 117 1.020263 6 Li dzz 112 -1.011442 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.127346D-01 - MO Center= -3.3D-02, -4.4D-01, -4.8D-02, r^2= 9.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.127936D-01 + MO Center= -3.3D-02, -4.4D-01, -4.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.636097 4 H s 32 2.531441 2 H s - 14 -1.825353 1 Li s 131 1.581879 7 Li s - 73 1.518511 5 Li s 102 -1.507632 6 Li s - 8 1.347320 1 Li py 86 -1.256512 5 Li dyy - 144 -1.234833 7 Li dyy 123 1.195109 7 Li s + 52 2.634430 4 H s 32 2.530038 2 H s + 14 -1.823867 1 Li s 131 1.581368 7 Li s + 73 1.518006 5 Li s 102 -1.508178 6 Li s + 8 1.347241 1 Li py 86 -1.256459 5 Li dyy + 144 -1.234754 7 Li dyy 123 1.195471 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.298499D-01 + Vector 92 Occ=0.000000D+00 E= 4.298656D-01 MO Center= 2.8D-01, -5.4D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.806520 6 Li s 26 1.654003 1 Li dxz - 96 1.407518 6 Li py 8 -1.217815 1 Li py - 114 -1.208759 6 Li dxz 52 -1.185587 4 H s - 32 -1.145245 2 H s 66 -1.053992 5 Li px - 95 1.045051 6 Li px 126 -1.044702 7 Li pz + 102 -1.814181 6 Li s 26 1.650737 1 Li dxz + 96 1.405968 6 Li py 8 -1.213577 1 Li py + 114 -1.204469 6 Li dxz 52 -1.188837 4 H s + 32 -1.148215 2 H s 66 -1.052652 5 Li px + 95 1.042575 6 Li px 126 -1.043404 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.338753D-01 + Vector 93 Occ=0.000000D+00 E= 4.338859D-01 MO Center= -3.6D-01, -5.6D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.605303 4 H s 32 1.576269 2 H s - 114 -1.525798 6 Li dxz 8 -1.238313 1 Li py - 67 1.180869 5 Li py 125 1.175499 7 Li py - 7 1.132420 1 Li px 9 1.119003 1 Li pz - 86 -1.099103 5 Li dyy 26 1.092407 1 Li dxz + 52 1.601025 4 H s 32 1.571943 2 H s + 114 -1.528978 6 Li dxz 8 -1.241789 1 Li py + 67 1.177825 5 Li py 125 1.172479 7 Li py + 7 1.134863 1 Li px 9 1.121424 1 Li pz + 26 1.096760 1 Li dxz 86 -1.096350 5 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.596142D-01 + Vector 94 Occ=0.000000D+00 E= 4.596119D-01 MO Center= 9.8D-02, -1.0D+00, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.950477 2 H s 52 -2.850661 4 H s - 33 -2.528340 2 H s 53 2.426330 4 H s - 67 -1.960886 5 Li py 125 1.935297 7 Li py - 86 1.565611 5 Li dyy 144 -1.546153 7 Li dyy - 127 1.388410 7 Li s 88 1.359245 5 Li dzz + 32 2.955968 2 H s 52 -2.856270 4 H s + 33 -2.528015 2 H s 53 2.426588 4 H s + 67 -1.960954 5 Li py 125 1.935535 7 Li py + 86 1.566222 5 Li dyy 144 -1.546894 7 Li dyy + 127 1.388329 7 Li s 69 -1.354815 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.719161D-01 - MO Center= -4.3D-03, -1.0D+00, -3.5D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.719336D-01 + MO Center= -4.3D-03, -1.1D+00, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.065556 4 H s 33 5.005827 2 H s - 52 -3.417130 4 H s 32 -3.383542 2 H s - 69 -2.417655 5 Li s 127 -2.387182 7 Li s - 98 -1.692718 6 Li s 8 1.291914 1 Li py - 14 1.258581 1 Li s 51 1.261998 4 H s + 53 5.065693 4 H s 33 5.006183 2 H s + 52 -3.420307 4 H s 32 -3.387051 2 H s + 69 -2.416053 5 Li s 127 -2.385799 7 Li s + 98 -1.695012 6 Li s 8 1.291117 1 Li py + 14 1.260182 1 Li s 51 1.262050 4 H s - Vector 96 Occ=0.000000D+00 E= 4.757164D-01 + Vector 96 Occ=0.000000D+00 E= 4.757052D-01 MO Center= -2.2D-01, -1.1D+00, -2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.297025 1 Li pz 7 2.239644 1 Li px - 97 1.626005 6 Li pz 95 -1.600335 6 Li px - 28 -1.277704 1 Li dyz 126 -1.265963 7 Li pz - 25 1.257768 1 Li dxy 66 1.258553 5 Li px - 84 -1.024927 5 Li dxy 145 1.024436 7 Li dyz + 9 -2.296337 1 Li pz 7 2.238797 1 Li px + 97 1.625883 6 Li pz 95 -1.600089 6 Li px + 28 -1.277406 1 Li dyz 126 -1.265641 7 Li pz + 25 1.257379 1 Li dxy 66 1.258057 5 Li px + 84 -1.024526 5 Li dxy 145 1.024219 7 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.919812D-01 + Vector 97 Occ=0.000000D+00 E= 4.920435D-01 MO Center= 6.2D-02, 1.7D+00, 7.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.526173 3 H s 149 -3.434510 8 H s - 102 -3.119950 6 Li s 43 -2.995139 3 H s - 150 2.847685 8 H s 14 2.447577 1 Li s - 95 1.534821 6 Li px 97 1.513809 6 Li pz - 7 1.412594 1 Li px 112 -1.394204 6 Li dxx + 42 3.527209 3 H s 149 -3.435567 8 H s + 102 -3.123791 6 Li s 43 -2.996151 3 H s + 150 2.848587 8 H s 14 2.449724 1 Li s + 95 1.534158 6 Li px 97 1.513122 6 Li pz + 7 1.412010 1 Li px 112 -1.393357 6 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.301102D-01 - MO Center= -1.6D-02, 2.5D-01, -7.0D-03, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.301259D-01 + MO Center= -1.6D-02, 2.4D-01, -7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.743317 6 Li s 14 10.467476 1 Li s - 95 -3.267916 6 Li px 7 -3.227366 1 Li px - 97 -3.173573 6 Li pz 9 -3.139740 1 Li pz - 112 2.885301 6 Li dxx 24 -2.828152 1 Li dxx - 117 2.836128 6 Li dzz 29 -2.782961 1 Li dzz + 102 -10.748921 6 Li s 14 10.473828 1 Li s + 95 -3.268139 6 Li px 7 -3.227698 1 Li px + 97 -3.173641 6 Li pz 9 -3.139892 1 Li pz + 112 2.885166 6 Li dxx 24 -2.828093 1 Li dxx + 117 2.835922 6 Li dzz 29 -2.782825 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.344540D-01 + MO Center= -3.8D-02, 3.5D-02, -4.4D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.411140 5 Li s 131 -3.386286 7 Li s + 33 -2.238633 2 H s 53 2.224812 4 H s + 65 1.804729 5 Li s 123 -1.795116 7 Li s + 67 1.521879 5 Li py 125 -1.490855 7 Li py + 86 -1.246826 5 Li dyy 146 1.238542 7 Li dzz + + Vector 100 Occ=0.000000D+00 E= 6.248370D-01 + MO Center= 1.2D-02, -2.1D-01, 9.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.113017 6 Li s 6 3.073509 1 Li s + 33 2.202035 2 H s 53 2.191547 4 H s + 102 1.728537 6 Li s 112 -1.647355 6 Li dxx + 117 -1.648996 6 Li dzz 24 -1.566325 1 Li dxx + 29 -1.569806 1 Li dzz 73 -1.415473 5 Li s + + Vector 101 Occ=0.000000D+00 E= 6.656447D-01 + MO Center= 3.4D-02, 1.3D+00, 4.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.657248 7 Li s 65 1.645513 5 Li s + 73 1.428902 5 Li s 131 -1.417117 7 Li s + 32 1.238378 2 H s 52 -1.220994 4 H s + 88 -1.004509 5 Li dzz 141 0.999221 7 Li dxx + 146 0.921650 7 Li dzz 83 -0.913743 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.458003D-01 + MO Center= 1.5D-03, -7.3D-01, -1.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.938498 4 H s 32 2.915028 2 H s + 65 -1.172453 5 Li s 123 1.157465 7 Li s + 29 -0.724424 1 Li dzz 73 -0.713546 5 Li s + 88 0.709404 5 Li dzz 112 -0.698678 6 Li dxx + 24 0.693239 1 Li dxx 141 -0.677219 7 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.565485D-01 + MO Center= -3.5D-02, 7.8D-01, -2.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.595223 1 Li s 6 2.382432 1 Li s + 73 -2.081599 5 Li s 131 -2.083541 7 Li s + 94 2.023625 6 Li s 8 -1.898658 1 Li py + 27 -1.822057 1 Li dyy 126 -1.772089 7 Li pz + 66 -1.724787 5 Li px 68 1.618382 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.691103D-01 + MO Center= 1.1D-02, -1.0D+00, -1.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.904174 1 Li dxx 7 0.881467 1 Li px + 112 0.858398 6 Li dxx 9 -0.853940 1 Li pz + 29 -0.854660 1 Li dzz 117 -0.832951 6 Li dzz + 97 0.758465 6 Li pz 95 -0.749675 6 Li px + 37 -0.631586 2 H px 57 0.625140 4 H px + + Vector 105 Occ=0.000000D+00 E= 7.817952D-01 + MO Center= 1.5D-02, -9.0D-01, 1.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.729631 1 Li s 102 -3.504725 6 Li s + 94 2.086826 6 Li s 7 -1.319695 1 Li px + 9 -1.307250 1 Li pz 6 -1.267871 1 Li s + 95 -1.168433 6 Li px 97 -1.151070 6 Li pz + 43 -0.929313 3 H s 10 0.917999 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.191406D-01 + MO Center= 6.7D-02, 1.7D+00, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.331873 1 Li s 73 -1.772483 5 Li s + 131 -1.750924 7 Li s 123 -1.715904 7 Li s + 65 -1.685757 5 Li s 149 -1.431759 8 H s + 42 -1.362629 3 H s 88 1.194942 5 Li dzz + 141 1.183947 7 Li dxx 146 1.182707 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.370733D-01 + MO Center= 7.8D-02, 2.0D+00, 9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.818922 8 H pz 49 -0.808517 3 H pz + 154 -0.810475 8 H px 47 0.801476 3 H px + 97 0.494597 6 Li pz 95 -0.487170 6 Li px + 7 0.470569 1 Li px 9 -0.461687 1 Li pz + 66 0.414691 5 Li px 126 -0.392891 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.554911D-01 + MO Center= 6.9D-02, 1.5D+00, 8.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.361397 6 Li s 14 -2.067463 1 Li s + 95 1.306303 6 Li px 97 1.279876 6 Li pz + 48 1.105563 3 H py 6 1.057954 1 Li s + 42 -0.971119 3 H s 10 0.959894 1 Li s + 7 0.953405 1 Li px 9 0.940942 1 Li pz + + Vector 109 Occ=0.000000D+00 E= 8.580797D-01 + MO Center= -6.7D-02, -5.3D-01, 3.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.387724 2 H s 52 -3.299036 4 H s + 123 -2.579901 7 Li s 65 2.478288 5 Li s + 125 1.229837 7 Li py 67 -1.203405 5 Li py + 142 1.018550 7 Li dxy 87 -1.009581 5 Li dyz + 145 -0.950657 7 Li dyz 33 -0.941873 2 H s + + Vector 110 Occ=0.000000D+00 E= 8.704500D-01 + MO Center= 5.0D-02, -1.2D-01, -7.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.420429 5 Li s 123 2.274986 7 Li s + 52 -1.733435 4 H s 32 -1.548387 2 H s + 14 1.344201 1 Li s 102 -1.034278 6 Li s + 88 -0.781887 5 Li dzz 67 -0.762505 5 Li py + 83 -0.763811 5 Li dxx 141 -0.746015 7 Li dxx + + Vector 111 Occ=0.000000D+00 E= 8.895128D-01 + MO Center= 5.5D-03, -6.0D-01, 9.6D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.770935 2 H s 52 2.772606 4 H s + 33 -1.248220 2 H s 53 -1.247557 4 H s + 94 -1.097795 6 Li s 127 0.882679 7 Li s + 69 0.877130 5 Li s 6 -0.771872 1 Li s + 95 0.686530 6 Li px 97 0.677217 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.099231D+00 + MO Center= -6.5D-02, 3.8D-01, -2.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.948292 5 Li dxy 139 -0.946640 7 Li dyz + 136 -0.877138 7 Li dxy 81 0.851376 5 Li dyz + 84 -0.629926 5 Li dxy 145 0.625788 7 Li dyz + 142 0.557057 7 Li dxy 87 -0.541186 5 Li dyz + 9 -0.336838 1 Li pz 7 0.329880 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.112177D+00 + MO Center= -3.4D-02, 3.6D-01, -5.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.181121 6 Li s 10 -1.051634 1 Li s + 78 -0.944475 5 Li dxy 139 -0.924846 7 Li dyz + 136 -0.895313 7 Li dxy 81 -0.890339 5 Li dyz + 150 -0.616988 8 H s 84 0.601698 5 Li dxy + 145 0.587050 7 Li dyz 43 0.548610 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.117731D+00 + MO Center= 4.9D-02, 3.1D-01, 6.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.702839 7 Li dxx 82 0.694871 5 Li dzz + 97 -0.623481 6 Li pz 95 0.616071 6 Li px + 141 0.560804 7 Li dxx 88 -0.554191 5 Li dzz + 33 0.504734 2 H s 53 -0.498689 4 H s + 142 -0.499214 7 Li dxy 87 0.493940 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.122047D+00 + MO Center= -2.1D-01, 3.3D-01, -1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029861 2 H s 53 -0.986561 4 H s + 145 0.773375 7 Li dyz 84 -0.764770 5 Li dxy + 9 -0.696832 1 Li pz 7 0.681366 1 Li px + 65 -0.650005 5 Li s 139 -0.643583 7 Li dyz + 78 0.636121 5 Li dxy 140 -0.634897 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.129710D+00 + MO Center= 1.8D-01, 9.8D-03, 1.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.183626 6 Li s 10 -1.372338 1 Li s + 14 -1.215254 1 Li s 94 0.958883 6 Li s + 73 0.748290 5 Li s 131 0.736270 7 Li s + 6 -0.731283 1 Li s 53 -0.697681 4 H s + 33 -0.686782 2 H s 79 0.617689 5 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.132819D+00 + MO Center= -2.9D-01, 5.0D-02, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.273855 1 Li s 102 -1.505609 6 Li s + 6 1.197650 1 Li s 73 1.094365 5 Li s + 131 1.066503 7 Li s 53 -1.042361 4 H s + 33 -1.028155 2 H s 14 -0.738698 1 Li s + 84 -0.561424 5 Li dxy 11 0.553276 1 Li px + + Vector 118 Occ=0.000000D+00 E= 1.143185D+00 + MO Center= -6.9D-03, -2.1D-01, -1.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.179532 5 Li s 123 -2.164966 7 Li s + 69 1.644084 5 Li s 127 -1.642026 7 Li s + 131 1.469445 7 Li s 73 -1.456732 5 Li s + 79 1.025175 5 Li dxz 137 -1.026949 7 Li dxz + 53 -0.877038 4 H s 33 0.867081 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.154720D+00 + MO Center= 2.4D-02, -4.8D-01, 2.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.119107 1 Li s 98 2.031555 6 Li s + 69 -1.707533 5 Li s 127 -1.704908 7 Li s + 14 -1.326767 1 Li s 73 1.290127 5 Li s + 131 1.285255 7 Li s 102 -1.265863 6 Li s + 33 -0.960010 2 H s 53 -0.950072 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.162397D+00 + MO Center= 6.5D-02, -1.2D+00, 5.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.445878 6 Li s 6 -3.117061 1 Li s + 98 1.653643 6 Li s 115 -1.462160 6 Li dyy + 27 1.367389 1 Li dyy 10 -1.182384 1 Li s + 26 -1.164278 1 Li dxz 114 1.120810 6 Li dxz + 20 1.001448 1 Li dxz 108 -0.901533 6 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.177992D+00 + MO Center= -2.1D-01, -8.7D-01, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.932910 5 Li s 127 1.941906 7 Li s + 123 1.683848 7 Li s 65 1.671393 5 Li s + 33 -1.328911 2 H s 53 -1.285757 4 H s + 94 -1.120404 6 Li s 98 -0.914032 6 Li s + 10 -0.697765 1 Li s 22 0.692908 1 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.180075D+00 + MO Center= 4.6D-01, -1.1D+00, 4.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.001612 6 Li dxy 110 -1.006526 6 Li dyz + 116 0.795905 6 Li dyz 113 -0.791494 6 Li dxy + 25 0.640915 1 Li dxy 28 -0.641585 1 Li dyz + 22 0.613928 1 Li dyz 19 -0.609905 1 Li dxy + 7 0.597683 1 Li px 9 -0.600585 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.188766D+00 + MO Center= -5.9D-01, -5.1D-01, -6.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.138954 4 H s 33 1.089794 2 H s + 19 0.883845 1 Li dxy 22 -0.876679 1 Li dyz + 79 -0.706727 5 Li dxz 137 0.708259 7 Li dxz + 143 -0.650167 7 Li dxz 85 0.639764 5 Li dxz + 25 -0.608738 1 Li dxy 28 0.605780 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.200623D+00 + MO Center= -5.7D-03, -1.2D+00, -1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.885066 1 Li s 14 -1.458739 1 Li s + 102 1.387472 6 Li s 94 -1.353805 6 Li s + 10 1.113725 1 Li s 108 1.089300 6 Li dxz + 114 -1.015970 6 Li dxz 98 -0.930696 6 Li s + 26 0.924357 1 Li dxz 20 -0.910007 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.211185D+00 + MO Center= 1.8D-01, -5.7D-01, 1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.821709 1 Li s 94 1.618079 6 Li s + 102 -1.531370 6 Li s 107 0.894189 6 Li dxy + 148 0.885083 8 H s 110 0.876267 6 Li dyz + 41 -0.832429 3 H s 113 -0.730017 6 Li dxy + 25 -0.725484 1 Li dxy 116 -0.718571 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.223488D+00 + MO Center= -1.9D-01, -4.8D-01, -1.8D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.962824 7 Li s 65 1.936809 5 Li s + 6 1.275513 1 Li s 32 1.195999 2 H s + 52 1.187179 4 H s 94 1.182710 6 Li s + 33 -0.909724 2 H s 53 -0.910345 4 H s + 115 -0.817914 6 Li dyy 27 -0.806093 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.266318D+00 + MO Center= 1.8D-01, -8.9D-01, 1.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.355054 5 Li s 123 -1.282311 7 Li s + 110 0.683742 6 Li dyz 83 -0.669059 5 Li dxx + 107 -0.670061 6 Li dxy 146 0.648974 7 Li dzz + 81 0.560038 5 Li dyz 136 -0.552917 7 Li dxy + 86 -0.525455 5 Li dyy 144 0.501933 7 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.285389D+00 + MO Center= -6.8D-02, -1.0D+00, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.862879 7 Li s 65 2.797715 5 Li s + 20 1.232980 1 Li dxz 108 1.106579 6 Li dxz + 94 1.099556 6 Li s 14 1.076039 1 Li s + 10 -1.036075 1 Li s 131 -0.930731 7 Li s + 73 -0.919593 5 Li s 98 -0.915205 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.288960D+00 + MO Center= -4.4D-01, -6.8D-01, -4.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.009273 5 Li s 123 -2.993554 7 Li s + 88 -1.233086 5 Li dzz 141 1.237484 7 Li dxx + 83 -1.164480 5 Li dxx 146 1.164876 7 Li dzz + 86 -1.139220 5 Li dyy 144 1.135313 7 Li dyy + 22 0.733297 1 Li dyz 19 -0.722692 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.304373D+00 + MO Center= 2.2D-01, -8.0D-01, 2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.754436 5 Li s 131 -0.730588 7 Li s + 106 -0.649439 6 Li dxx 111 0.650588 6 Li dzz + 65 -0.545296 5 Li s 123 0.490049 7 Li s + 33 -0.474648 2 H s 53 0.475333 4 H s + 138 0.411516 7 Li dyy 80 -0.404720 5 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.310634D+00 + MO Center= 1.3D-01, 2.1D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.526971 8 H s 41 5.497313 3 H s + 154 2.630413 8 H px 47 2.616131 3 H px + 156 2.595356 8 H pz 49 2.579056 3 H pz + 102 -2.143191 6 Li s 42 1.638693 3 H s + 14 1.609265 1 Li s 149 -1.451364 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.328901D+00 + MO Center= -3.6D-02, -2.4D-01, -4.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.796314 1 Li s 14 -1.689185 1 Li s + 41 -1.397450 3 H s 73 1.267466 5 Li s + 131 1.259279 7 Li s 148 1.211315 8 H s + 94 1.198500 6 Li s 8 1.032833 1 Li py + 68 -0.964973 5 Li pz 124 -0.943594 7 Li px + + Vector 133 Occ=0.000000D+00 E= 1.457171D+00 + MO Center= -1.2D-01, -1.0D-01, -1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.293533 7 Li s 65 13.197070 5 Li s + 6 10.202921 1 Li s 94 8.576005 6 Li s + 141 -4.457392 7 Li dxx 144 -4.458966 7 Li dyy + 146 -4.450792 7 Li dzz 83 -4.412593 5 Li dxx + 86 -4.430339 5 Li dyy 88 -4.430619 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.485460D+00 + MO Center= -4.8D-02, 6.3D-01, -5.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.924743 5 Li s 123 -16.887891 7 Li s + 86 -5.697774 5 Li dyy 144 5.679130 7 Li dyy + 83 -5.639688 5 Li dxx 88 -5.658046 5 Li dzz + 141 5.640129 7 Li dxx 146 5.637508 7 Li dzz + 61 -2.896928 5 Li s 119 2.890469 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.547169D+00 + MO Center= 7.1D-01, -9.6D-01, 6.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.099684 6 Li s 65 -8.881436 5 Li s + 123 -8.832050 7 Li s 6 7.402216 1 Li s + 112 -7.061490 6 Li dxx 117 -7.053047 6 Li dzz + 115 -6.951449 6 Li dyy 90 -3.477234 6 Li s + 88 3.367450 5 Li dzz 109 -3.373332 6 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.557820D+00 + MO Center= -7.0D-01, -1.3D+00, -7.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.651790 1 Li s 94 -10.442722 6 Li s + 24 -7.505166 1 Li dxx 29 -7.491934 1 Li dzz + 27 -7.067395 1 Li dyy 65 -4.423175 5 Li s + 123 -4.351478 7 Li s 112 3.856747 6 Li dxx + 117 3.841816 6 Li dzz 2 -3.644861 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.281046D+00 + MO Center= 9.3D-02, 2.2D+00, 1.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.023634 1 Li s 73 -1.790367 5 Li s + 131 -1.784619 7 Li s 148 1.598679 8 H s + 41 1.507698 3 H s 102 1.405448 6 Li s + 42 -1.300494 3 H s 149 -1.264603 8 H s + 147 -1.117063 8 H s 40 -1.106155 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.321772D+00 + MO Center= 9.4D-02, 2.3D+00, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.577161 3 H s 148 -3.553929 8 H s + 102 2.924676 6 Li s 14 -2.565619 1 Li s + 42 -2.129644 3 H s 149 2.079202 8 H s + 43 1.723630 3 H s 150 -1.642611 8 H s + 40 -1.120938 3 H s 147 1.110015 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.362626D+00 + MO Center= 1.0D-02, -1.1D+00, -2.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.928461 4 H s 32 2.901543 2 H s + 51 1.974798 4 H s 31 -1.950359 2 H s + 53 1.432698 4 H s 33 -1.402110 2 H s + 50 -1.168411 4 H s 30 1.153744 2 H s + 131 -0.733503 7 Li s 73 0.727794 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.370141D+00 + MO Center= -1.7D-02, -9.9D-01, 3.5D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.604283 2 H s 52 2.562445 4 H s + 33 -2.051723 2 H s 53 -2.034106 4 H s + 31 -1.953587 2 H s 51 -1.928217 4 H s + 30 1.154898 2 H s 50 1.140237 4 H s + 98 0.712262 6 Li s 6 0.664092 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.160384D+00 + MO Center= 9.6D-02, 2.3D+00, 1.1D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.662789 3 H s 148 0.662752 8 H s + 44 0.529590 3 H px 151 -0.525956 8 H px + 46 0.522352 3 H pz 153 -0.518294 8 H pz + 123 0.503903 7 Li s 65 0.500973 5 Li s + 42 -0.480604 3 H s 149 -0.464763 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.666395D+00 + MO Center= 9.3D-02, 2.2D+00, 1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611359 3 H pz 153 -0.612957 8 H pz + 44 0.603017 3 H px 151 0.604474 8 H px + 65 -0.530599 5 Li s 123 0.526325 7 Li s + 49 0.365882 3 H pz 156 0.362880 8 H pz + 47 -0.360738 3 H px 32 -0.355996 2 H s + + Vector 143 Occ=0.000000D+00 E= 3.713942D+00 + MO Center= 1.2D-01, 2.0D+00, 1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.311726 5 Li s 123 1.311988 7 Li s + 152 0.888854 8 H py 45 0.779384 3 H py + 14 -0.733513 1 Li s 88 -0.688207 5 Li dzz + 141 -0.677971 7 Li dxx 146 -0.680072 7 Li dzz + 83 -0.673488 5 Li dxx 73 0.620260 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.778488D+00 + MO Center= -1.8D-02, -7.0D-01, -2.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.339632 2 H s 52 -1.340569 4 H s + 35 -0.589840 2 H py 55 0.586852 4 H py + 65 0.573975 5 Li s 123 -0.554794 7 Li s + 38 0.447865 2 H py 58 -0.446289 4 H py + 36 0.430306 2 H pz 54 -0.430965 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.784951D+00 + MO Center= 1.1D-01, 1.9D+00, 1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.628735 8 H pz 151 -0.620587 8 H px + 46 -0.577850 3 H pz 44 0.570093 3 H px + 156 -0.478204 8 H pz 154 0.472272 8 H px + 52 0.447084 4 H s 32 -0.444484 2 H s + 49 0.445414 3 H pz 47 -0.439455 3 H px + + Vector 146 Occ=0.000000D+00 E= 3.787001D+00 + MO Center= 3.7D-03, 7.6D-01, 5.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.315640 6 Li s 6 -0.998626 1 Li s + 14 0.783975 1 Li s 45 -0.764852 3 H py + 102 -0.599654 6 Li s 98 -0.593795 6 Li s + 48 0.579073 3 H py 10 0.574824 1 Li s + 152 0.562499 8 H py 34 0.440074 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.824481D+00 + MO Center= 3.8D-02, 3.7D-01, 1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.835071 1 Li s 102 -1.761488 6 Li s + 7 -0.721430 1 Li px 9 -0.702770 1 Li pz + 95 -0.650709 6 Li px 97 -0.643189 6 Li pz + 45 0.616053 3 H py 152 -0.596279 8 H py + 112 0.542348 6 Li dxx 117 0.538424 6 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.834656D+00 + MO Center= 2.2D-02, -8.7D-01, 1.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.369912 2 H s 52 1.371161 4 H s + 65 -1.087769 5 Li s 123 -1.086056 7 Li s + 6 -1.040247 1 Li s 35 -0.818655 2 H py + 55 -0.817136 4 H py 38 0.653215 2 H py + 58 0.652522 4 H py 94 -0.635652 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849948D+00 + MO Center= -1.6D-02, -1.1D+00, 8.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.758890 2 H pz 54 -0.760583 4 H px + 39 -0.591455 2 H pz 57 0.592731 4 H px + 34 0.469318 2 H px 56 -0.443096 4 H pz + 9 -0.424592 1 Li pz 7 0.409770 1 Li px + 37 -0.364468 2 H px 59 0.343982 4 H pz + + Vector 150 Occ=0.000000D+00 E= 3.881507D+00 + MO Center= -2.2D-03, -1.2D+00, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.655979 4 H py 35 -0.647866 2 H py + 56 -0.615098 4 H pz 34 0.609716 2 H px + 58 -0.565126 4 H py 38 0.557884 2 H py + 59 0.502891 4 H pz 37 -0.498409 2 H px + 73 -0.439268 5 Li s 131 0.439781 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.944889D+00 + MO Center= -3.7D-03, -1.2D+00, -1.3D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.777856 6 Li s 6 0.706505 1 Li s + 56 0.624748 4 H pz 34 0.618107 2 H px + 36 -0.582240 2 H pz 54 -0.565328 4 H px + 59 -0.555473 4 H pz 37 -0.549554 2 H px + 39 0.518356 2 H pz 57 0.503511 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.307473D+00 + MO Center= -8.8D-02, 5.7D-01, -1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.166754 7 Li s 65 3.103825 5 Li s + 118 1.168294 7 Li s 60 -1.144629 5 Li s + 119 -0.941583 7 Li s 61 0.922309 5 Li s + 73 0.813273 5 Li s 144 0.813613 7 Li dyy + 131 -0.806334 7 Li s 141 0.803443 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.318713D+00 + MO Center= 1.9D-02, 4.5D-01, -4.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.941956 5 Li s 123 2.881931 7 Li s + 60 -1.132489 5 Li s 118 -1.109618 7 Li s + 61 0.936566 5 Li s 119 0.917767 7 Li s + 94 0.843554 6 Li s 6 -0.771372 1 Li s + 86 -0.721974 5 Li dyy 144 -0.707564 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.332788D+00 + MO Center= -8.4D-02, -1.3D+00, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.222009 1 Li s 94 -3.154900 6 Li s + 1 -1.136725 1 Li s 89 1.072743 6 Li s + 2 0.896975 1 Li s 27 -0.840917 1 Li dyy + 90 -0.833689 6 Li s 24 -0.825439 1 Li dxx + 29 -0.826740 1 Li dzz 112 0.794880 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.383728D+00 + MO Center= -4.9D-03, -1.4D+00, -1.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.953249 6 Li s 6 2.892000 1 Li s + 89 -1.139189 6 Li s 1 -1.119562 1 Li s + 90 0.939240 6 Li s 2 0.927771 1 Li s + 112 -0.778953 6 Li dxx 117 -0.778952 6 Li dzz + 24 -0.744372 1 Li dxx 29 -0.744141 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.956888D+00 + MO Center= 9.6D-02, 2.3D+00, 1.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.488268 8 H s 41 1.480267 3 H s + 102 -0.950135 6 Li s 47 0.938742 3 H px + 154 0.940825 8 H px 49 0.925395 3 H pz + 156 0.927689 8 H pz 14 0.920753 1 Li s + 42 0.838947 3 H s 149 -0.833597 8 H s alpha - beta orbital overlaps @@ -55006,72 +86189,72 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 11 12 15 16 21 17 18 20 - overlap 0.689 0.967 0.681 0.889 0.982 0.931 0.613 0.677 0.847 0.843 + overlap 0.690 0.967 0.680 0.889 0.982 0.931 0.612 0.676 0.850 0.843 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 21 24 26 27 22 25 28 29 30 - overlap 0.730 0.646 0.774 0.935 0.685 0.775 0.731 0.927 0.814 0.640 + beta 23 21 24 26 27 22 25 28 29 32 + overlap 0.757 0.640 0.771 0.935 0.693 0.809 0.737 0.926 0.808 0.656 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 33 35 34 36 37 38 41 39 - overlap 0.743 0.969 0.849 0.791 0.710 0.606 0.775 0.931 0.610 0.811 + beta 30 31 33 34 37 35 36 38 41 39 + overlap 0.760 0.971 0.862 0.797 0.655 0.868 0.716 0.925 0.615 0.875 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 48 47 46 49 50 - overlap 0.796 0.905 0.733 0.761 0.952 0.905 0.883 0.910 0.901 0.970 + overlap 0.738 0.904 0.747 0.776 0.951 0.907 0.885 0.908 0.900 0.968 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 55 54 55 56 52 57 58 59 60 - overlap 0.747 0.638 0.975 0.601 0.919 0.849 0.899 0.826 0.829 0.927 + overlap 0.750 0.640 0.975 0.601 0.919 0.851 0.899 0.825 0.828 0.928 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.932 0.807 0.905 0.848 0.922 0.959 0.877 0.837 0.933 0.917 + overlap 0.932 0.806 0.905 0.848 0.922 0.959 0.877 0.837 0.919 0.904 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.891 0.915 0.886 0.964 0.974 0.940 0.937 0.862 0.897 0.860 + overlap 0.890 0.915 0.885 0.964 0.974 0.937 0.935 0.860 0.887 0.851 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 88 86 89 90 - overlap 0.960 0.897 0.994 0.841 0.971 0.944 0.967 0.919 0.858 0.985 + overlap 0.960 0.897 0.994 0.841 0.971 0.944 0.967 0.919 0.858 0.986 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 97 93 92 94 95 96 98 99 100 - overlap 0.960 0.699 0.737 0.639 0.997 0.982 0.996 0.978 0.997 0.994 + overlap 0.960 0.699 0.735 0.637 0.997 0.982 0.996 0.978 0.997 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.988 0.987 0.980 0.998 0.996 0.986 0.999 0.997 0.999 0.998 + overlap 0.988 0.987 0.980 0.998 0.996 0.986 0.999 0.996 0.999 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 115 117 114 118 116 119 120 - overlap 0.997 0.823 0.793 0.852 0.651 0.759 0.796 0.839 0.688 0.844 + overlap 0.997 0.823 0.793 0.852 0.650 0.758 0.797 0.840 0.689 0.841 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 131 - overlap 0.880 0.828 0.821 0.940 0.913 0.911 0.862 0.988 0.830 0.988 + overlap 0.877 0.828 0.821 0.940 0.912 0.910 0.861 0.988 0.830 0.988 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 136 135 138 137 139 140 - overlap 0.946 0.986 0.985 0.997 0.974 0.982 0.983 0.999 1.000 1.000 + overlap 0.946 0.986 0.985 0.997 0.973 0.981 0.983 0.999 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 146 145 148 147 149 150 - overlap 0.989 0.993 0.966 0.963 0.978 0.968 0.961 0.978 0.998 0.999 + overlap 0.989 0.993 0.966 0.964 0.978 0.969 0.961 0.978 0.998 0.999 alpha 151 152 153 154 155 156 @@ -55086,13 +86269,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.05374059 y = -0.54564668 z = -0.05520479 + x = -0.05372952 y = -0.54551717 z = -0.05519253 moments of inertia (a.u.) ------------------ - 385.082014857620 0.308989126090 95.412317505031 - 0.308989126090 459.912622048494 0.889830655150 - 95.412317505031 0.889830655150 381.804125194928 + 385.091533530912 0.309857963101 95.398241868777 + 0.309857963101 459.900953346901 0.890105404435 + 95.398241868777 0.890105404435 381.812242144699 Multipole analysis of the density --------------------------------- @@ -55101,18 +86284,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.121417 0.532741 0.131759 -0.543082 - 1 0 1 0 0.156144 2.255889 2.838051 -4.937797 - 1 0 0 1 0.128090 0.537093 0.144433 -0.553435 + 1 1 0 0 0.121447 0.532703 0.131708 -0.542964 + 1 0 1 0 0.156130 2.255174 2.837370 -4.936413 + 1 0 0 1 0.128147 0.537071 0.144380 -0.553304 - 2 2 0 0 -3.652965 -61.226270 -45.198033 102.771339 - 2 1 1 0 0.424484 -0.066784 -0.700854 1.192122 - 2 1 0 1 -10.642890 14.128493 20.316112 -45.087495 - 2 0 2 0 -7.964602 -56.100539 -49.293268 97.429205 - 2 0 1 1 0.353037 -0.037175 -0.681791 1.072003 - 2 0 0 2 -3.333304 -61.777236 -45.869933 104.313866 + 2 2 0 0 -3.652204 -61.223554 -45.194384 102.765733 + 2 1 1 0 0.424603 -0.066149 -0.700237 1.190989 + 2 1 0 1 -10.643463 14.124002 20.311504 -45.078969 + 2 0 2 0 -7.959260 -56.094187 -49.286179 97.421106 + 2 0 1 1 0.353159 -0.036682 -0.681374 1.071215 + 2 0 0 2 -3.332602 -61.774993 -45.866319 104.308710 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 19.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -55128,29 +86371,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.240207 -2.577372 -2.219176 -0.001254 0.000277 -0.001219 - 2 h -2.038895 -2.191923 2.032938 -0.000031 -0.001287 -0.000776 - 3 h -0.399659 4.479236 -0.368029 -0.000538 0.000131 -0.000517 - 4 h 2.017995 -2.175541 -2.083559 -0.000728 -0.001263 -0.000081 - 5 li 3.187259 1.085912 -3.434863 0.000182 0.000821 0.000882 - 6 li 2.146562 -2.703372 2.097953 0.001384 0.000815 0.001366 - 7 li -3.388538 1.054899 3.252006 0.000825 0.000880 0.000203 - 8 h 0.762246 4.370229 0.777455 0.000160 -0.000373 0.000142 + 1 li -2.240279 -2.577575 -2.219261 -0.001256 0.000272 -0.001221 + 2 h -2.038301 -2.191308 2.032367 -0.000018 -0.001288 -0.000788 + 3 h -0.399604 4.478283 -0.367969 -0.000493 0.000125 -0.000473 + 4 h 2.017453 -2.174967 -2.082948 -0.000740 -0.001264 -0.000068 + 5 li 3.187229 1.086468 -3.434774 0.000187 0.000829 0.000878 + 6 li 2.146629 -2.703585 2.098022 0.001385 0.000809 0.001367 + 7 li -3.388443 1.055453 3.251998 0.000820 0.000887 0.000208 + 8 h 0.762080 4.369301 0.777290 0.000114 -0.000370 0.000097 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.19 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 5.53 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -29.69076435 -4.8D-04 0.00138 0.00081 0.12666 0.32342 898.0 +@ 12 -29.69076370 -4.8D-04 0.00139 0.00081 0.12668 0.32331 61.6 - Restricting large step in mode 1 eval= 9.4D-04 step= 4.1D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 9.5D-04 step= 4.0D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -55183,9 +86426,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -55209,7 +86452,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -55221,1995 +86464,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 867.5 - Time prior to 1st pass: 867.5 + Time after variat. SCF: 61.7 + Time prior to 1st pass: 61.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000038131045 + Grid integrated density: 15.000038147005 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6908491095 -4.75D+01 9.91D-04 6.32D-05 871.7 - 1.52D-04 3.76D-05 - Grid integrated density: 15.000037557723 + d= 0,ls=0.0,diis 1 -29.6908487559 -4.75D+01 9.90D-04 6.29D-05 62.0 + 1.51D-04 3.74D-05 + Grid integrated density: 15.000037577955 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6909208342 -7.17D-05 8.96D-04 5.90D-05 875.8 + d= 0,ls=0.0,diis 2 -29.6909200272 -7.13D-05 8.92D-04 5.88D-05 62.2 5.31D-05 2.30D-05 - Grid integrated density: 15.000038010332 + Grid integrated density: 15.000038027771 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6908759254 4.49D-05 7.56D-04 5.57D-05 880.0 - 3.72D-05 2.84D-05 - Grid integrated density: 15.000037884744 + d= 0,ls=0.0,diis 3 -29.6908761479 4.39D-05 7.54D-04 5.51D-05 62.4 + 3.71D-05 2.82D-05 + Grid integrated density: 15.000037903190 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6909784517 -1.03D-04 2.33D-04 1.41D-05 884.1 + d= 0,ls=0.0,diis 4 -29.6909772908 -1.01D-04 2.33D-04 1.41D-05 62.7 1.84D-05 7.47D-06 - Grid integrated density: 15.000037827452 + Grid integrated density: 15.000037846615 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6910073717 -2.89D-05 2.37D-05 1.22D-06 888.2 - 9.00D-06 7.47D-07 - Grid integrated density: 15.000037884340 + d= 0,ls=0.0,diis 5 -29.6910062325 -2.89D-05 2.34D-05 1.20D-06 62.9 + 8.98D-06 7.39D-07 + Grid integrated density: 15.000037903068 Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6910085610 -1.19D-06 2.74D-05 2.34D-07 892.5 - 3.10D-06 9.26D-08 - Grid integrated density: 15.000037899754 + d= 0,ls=0.0,diis 6 -29.6910074057 -1.17D-06 2.71D-05 2.32D-07 63.2 + 3.09D-06 9.23D-08 + Grid integrated density: 15.000037918220 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6910088686 -3.08D-07 2.54D-05 1.82D-08 896.6 - 1.90D-06 8.57D-09 - Grid integrated density: 15.000037911037 + d= 0,ls=0.0,diis 7 -29.6910077112 -3.05D-07 1.20D-05 1.82D-08 63.4 + 1.45D-06 8.53D-09 + Grid integrated density: 15.000037924347 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -29.6910087477 1.21D-07 2.40D-05 6.43D-08 900.9 - 1.15D-06 3.32D-08 - Grid integrated density: 15.000037905197 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -29.6910088791 -1.31D-07 6.58D-06 1.19D-08 905.0 - 5.93D-07 6.32D-09 + d= 0,ls=0.0,diis 8 -29.6910077428 -3.17D-08 4.60D-06 2.11D-09 63.6 + 6.15D-07 1.34D-09 - Total DFT energy = -29.691008879077 - One electron energy = -74.186391463780 - Coulomb energy = 32.550692681706 - Exchange-Corr. energy = -5.821129692170 - Nuclear repulsion energy = 17.765819595168 + Total DFT energy = -29.691007742840 + One electron energy = -74.187837298179 + Coulomb energy = 32.551385965199 + Exchange-Corr. energy = -5.821135204684 + Nuclear repulsion energy = 17.766578794823 - Numeric. integr. density = 15.000037905197 + Numeric. integr. density = 15.000037924347 - Total iterative time = 37.6s + Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.790163D+00 + Vector 1 Occ=1.000000D+00 E=-1.790166D+00 MO Center= -1.8D+00, 5.0D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587253 7 Li s 119 0.435837 7 Li s + 118 0.587254 7 Li s 119 0.435835 7 Li s + 123 0.090743 7 Li s 144 -0.037660 7 Li dyy + 141 -0.037036 7 Li dxx 146 -0.036542 7 Li dzz + 73 0.034507 5 Li s 131 -0.026023 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789913D+00 + Vector 2 Occ=1.000000D+00 E=-1.789915D+00 MO Center= 1.7D+00, 5.2D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587252 5 Li s 61 0.435817 5 Li s + 60 0.587253 5 Li s 61 0.435815 5 Li s + 65 0.090796 5 Li s 86 -0.037740 5 Li dyy + 88 -0.037137 5 Li dzz 83 -0.036510 5 Li dxx + 131 0.034443 7 Li s 73 -0.025975 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.760649D+00 + Vector 3 Occ=1.000000D+00 E=-1.760640D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587916 6 Li s 90 0.431317 6 Li s + 89 0.587915 6 Li s 90 0.431316 6 Li s + 94 0.120024 6 Li s 112 -0.047214 6 Li dxx + 117 -0.047162 6 Li dzz 115 -0.046088 6 Li dyy + 102 -0.028586 6 Li s 98 0.025872 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758562D+00 + Vector 4 Occ=1.000000D+00 E=-1.758559D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.588050 1 Li s 2 0.431106 1 Li s + 6 0.117990 1 Li s 24 -0.047278 1 Li dxx + 29 -0.047240 1 Li dzz 27 -0.046347 1 Li dyy + 14 -0.028204 1 Li s 10 0.027925 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.034406D-01 + Vector 5 Occ=1.000000D+00 E=-4.034683D-01 MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.236514 3 H s 148 0.236540 8 H s - 149 0.196452 8 H s 42 0.194152 3 H s - 40 0.177820 3 H s 147 0.177657 8 H s + 41 0.236511 3 H s 148 0.236537 8 H s + 149 0.196438 8 H s 42 0.194135 3 H s + 40 0.177822 3 H s 147 0.177658 8 H s + 14 -0.086823 1 Li s 73 0.080146 5 Li s + 131 0.079716 7 Li s 102 -0.070436 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.914686D-01 + Vector 6 Occ=1.000000D+00 E=-2.914633D-01 MO Center= -1.0D-02, -9.9D-01, -1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.226448 1 Li s 32 0.224862 2 H s - 52 0.224180 4 H s 94 0.211823 6 Li s - 31 0.167445 2 H s 51 0.167004 4 H s + 6 0.226438 1 Li s 32 0.224851 2 H s + 52 0.224163 4 H s 94 0.211818 6 Li s + 31 0.167447 2 H s 51 0.167003 4 H s + 65 0.137496 5 Li s 123 0.137206 7 Li s + 30 0.111334 2 H s 50 0.111097 4 H s - Vector 7 Occ=1.000000D+00 E=-2.564518D-01 + Vector 7 Occ=1.000000D+00 E=-2.564429D-01 MO Center= -6.0D-03, -1.0D+00, -1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.256020 2 H s 52 -0.256246 4 H s - 31 0.189439 2 H s 51 -0.189777 4 H s - 65 -0.169129 5 Li s 123 0.168446 7 Li s + 32 0.256025 2 H s 52 -0.256254 4 H s + 31 0.189435 2 H s 51 -0.189775 4 H s + 65 -0.169142 5 Li s 123 0.168454 7 Li s + 30 0.122816 2 H s 50 -0.123084 4 H s + 97 0.069775 6 Li pz 95 -0.068584 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.633538D-01 - MO Center= -2.6D-01, 7.9D-02, -2.5D-01, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.633566D-01 + MO Center= -2.6D-01, 8.0D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.548072 1 Li s 102 -0.543501 6 Li s - 98 -0.539873 6 Li s 10 0.531301 1 Li s - 6 0.234843 1 Li s 150 -0.216835 8 H s - 94 -0.210026 6 Li s 43 0.184780 3 H s - 149 -0.164195 8 H s + 14 0.548265 1 Li s 102 -0.543955 6 Li s + 98 -0.539783 6 Li s 10 0.531227 1 Li s + 6 0.234785 1 Li s 150 -0.217000 8 H s + 94 -0.210013 6 Li s 43 0.184942 3 H s + 149 -0.164266 8 H s 42 0.146734 3 H s - Vector 9 Occ=0.000000D+00 E=-1.506563D-01 + Vector 9 Occ=0.000000D+00 E=-1.506532D-01 MO Center= 2.4D-01, 7.5D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.398328 1 Li s 98 0.243999 6 Li s - 127 0.244143 7 Li s 69 0.234377 5 Li s - 123 0.195064 7 Li s 65 0.188495 5 Li s - 53 -0.150426 4 H s + 10 0.398502 1 Li s 98 0.243962 6 Li s + 127 0.243904 7 Li s 69 0.234099 5 Li s + 123 0.195107 7 Li s 65 0.188508 5 Li s + 53 -0.150352 4 H s 33 -0.149582 2 H s + 12 0.142675 1 Li py 14 0.133216 1 Li s - Vector 10 Occ=0.000000D+00 E=-1.458171D-01 + Vector 10 Occ=0.000000D+00 E=-1.458181D-01 MO Center= -4.7D-02, 1.4D+00, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.370920 5 Li s 127 -0.361542 7 Li s - 131 -0.297167 7 Li s 73 0.295657 5 Li s - 65 0.216139 5 Li s 123 -0.212887 7 Li s - 71 0.164183 5 Li py 129 -0.161337 7 Li py + 69 0.370768 5 Li s 127 -0.361352 7 Li s + 131 -0.299897 7 Li s 73 0.298353 5 Li s + 65 0.216182 5 Li s 123 -0.212912 7 Li s + 71 0.164238 5 Li py 129 -0.161381 7 Li py + 52 -0.125055 4 H s 32 0.123074 2 H s - Vector 11 Occ=0.000000D+00 E=-1.250219D-01 - MO Center= 7.5D-02, -1.9D-01, 5.5D-02, r^2= 1.8D+01 + Vector 11 Occ=0.000000D+00 E=-1.250206D-01 + MO Center= 7.5D-02, -2.0D-01, 5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.914749 6 Li s 73 -0.681999 5 Li s - 98 0.681218 6 Li s 131 -0.674943 7 Li s - 14 0.499515 1 Li s 33 -0.431316 2 H s - 53 -0.427604 4 H s 70 -0.251305 5 Li px - 130 -0.251542 7 Li pz 6 0.196827 1 Li s + 102 0.917585 6 Li s 73 -0.683635 5 Li s + 98 0.681132 6 Li s 131 -0.676629 7 Li s + 14 0.500263 1 Li s 33 -0.431408 2 H s + 53 -0.427673 4 H s 70 -0.251429 5 Li px + 130 -0.251654 7 Li pz 6 0.196809 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.193704D-01 + Vector 12 Occ=0.000000D+00 E=-1.193671D-01 MO Center= -4.9D-02, -2.6D-02, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.259944 5 Li px 130 -0.254940 7 Li pz - 66 0.197996 5 Li px 126 -0.194526 7 Li pz - 124 -0.171125 7 Li px 68 0.166333 5 Li pz - 128 -0.164931 7 Li px 72 0.160087 5 Li pz - 97 -0.150019 6 Li pz + 70 0.260097 5 Li px 130 -0.255069 7 Li pz + 66 0.197985 5 Li px 126 -0.194505 7 Li pz + 124 -0.171109 7 Li px 68 0.166306 5 Li pz + 128 -0.164990 7 Li px 72 0.160134 5 Li pz + 95 0.149682 6 Li px 97 -0.150010 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.176221D-01 + Vector 13 Occ=0.000000D+00 E=-1.176192D-01 MO Center= -2.3D-01, -2.1D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.883230 1 Li s 73 -0.475332 5 Li s - 131 -0.475300 7 Li s 102 0.426683 6 Li s - 10 0.357425 1 Li s 127 -0.259034 7 Li s - 69 -0.256152 5 Li s 100 -0.227250 6 Li py - 130 0.190925 7 Li pz 12 -0.188457 1 Li py + 14 0.885041 1 Li s 73 -0.476920 5 Li s + 131 -0.476969 7 Li s 102 0.428044 6 Li s + 10 0.357275 1 Li s 127 -0.259026 7 Li s + 69 -0.256128 5 Li s 100 -0.227401 6 Li py + 130 0.191099 7 Li pz 12 -0.188570 1 Li py - Vector 14 Occ=0.000000D+00 E=-1.065468D-01 + Vector 14 Occ=0.000000D+00 E=-1.065525D-01 MO Center= 1.5D-01, -5.4D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.923847 8 H s 43 0.912281 3 H s - 102 0.499091 6 Li s 149 -0.310063 8 H s - 42 0.308396 3 H s 100 -0.295158 6 Li py - 6 -0.283261 1 Li s 94 0.257845 6 Li s - 11 0.234995 1 Li px 13 0.232841 1 Li pz + 150 -0.924054 8 H s 43 0.912473 3 H s + 102 0.503130 6 Li s 149 -0.310090 8 H s + 42 0.308442 3 H s 100 -0.295146 6 Li py + 6 -0.283267 1 Li s 94 0.257906 6 Li s + 11 0.234939 1 Li px 13 0.232787 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.171913D-02 - MO Center= -1.3D-01, -7.3D-01, -7.0D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.170959D-02 + MO Center= -1.3D-01, -7.2D-01, -7.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.109895 5 Li s 131 -1.073764 7 Li s - 69 -0.524984 5 Li s 127 0.516534 7 Li s - 129 0.442526 7 Li py 71 -0.425647 5 Li py - 72 -0.407934 5 Li pz 128 0.403089 7 Li px - 130 -0.367289 7 Li pz 70 0.361942 5 Li px + 73 1.123699 5 Li s 131 -1.087686 7 Li s + 69 -0.525901 5 Li s 127 0.517378 7 Li s + 129 0.443425 7 Li py 71 -0.426456 5 Li py + 72 -0.408326 5 Li pz 128 0.403482 7 Li px + 130 -0.367631 7 Li pz 70 0.362297 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.938855D-02 + Vector 16 Occ=0.000000D+00 E=-8.936179D-02 MO Center= 1.5D-01, 2.8D+00, 1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.560073 1 Li s 131 -2.198734 7 Li s - 73 -2.172664 5 Li s 102 1.219547 6 Li s - 33 -0.852926 2 H s 53 -0.853157 4 H s - 98 0.662096 6 Li s 71 -0.548686 5 Li py - 129 -0.544118 7 Li py 127 0.528627 7 Li s + 14 2.555329 1 Li s 131 -2.195205 7 Li s + 73 -2.168672 5 Li s 102 1.216205 6 Li s + 33 -0.856437 2 H s 53 -0.856662 4 H s + 98 0.665168 6 Li s 71 -0.551434 5 Li py + 129 -0.546818 7 Li py 127 0.529642 7 Li s - Vector 17 Occ=0.000000D+00 E=-7.840776D-02 + Vector 17 Occ=0.000000D+00 E=-7.839270D-02 MO Center= 1.8D+00, -1.9D-01, 1.8D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.066243 1 Li s 102 -3.688071 6 Li s - 131 -1.979482 7 Li s 73 -1.969100 5 Li s - 98 1.852667 6 Li s 15 0.941296 1 Li px - 17 0.929316 1 Li pz 10 -0.680168 1 Li s - 16 0.549040 1 Li py 33 -0.523874 2 H s + 14 7.136347 1 Li s 102 -3.765883 6 Li s + 131 -1.975114 7 Li s 73 -1.965194 5 Li s + 98 1.854555 6 Li s 15 0.949419 1 Li px + 17 0.937329 1 Li pz 10 -0.682979 1 Li s + 16 0.556249 1 Li py 33 -0.524216 2 H s - Vector 18 Occ=0.000000D+00 E=-7.735126D-02 - MO Center= -1.6D+00, 4.9D-02, -1.6D+00, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.732880D-02 + MO Center= -1.6D+00, 4.3D-02, -1.6D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.090568 6 Li s 73 -2.876485 5 Li s - 131 -2.884341 7 Li s 10 1.576145 1 Li s - 103 -0.753029 6 Li px 105 -0.739569 6 Li pz - 53 -0.728570 4 H s 98 -0.732002 6 Li s - 33 -0.721554 2 H s 69 0.654815 5 Li s + 102 5.155974 6 Li s 73 -2.894197 5 Li s + 131 -2.902352 7 Li s 10 1.575169 1 Li s + 103 -0.758957 6 Li px 105 -0.745365 6 Li pz + 53 -0.733059 4 H s 33 -0.726013 2 H s + 98 -0.727836 6 Li s 69 0.659508 5 Li s - Vector 19 Occ=0.000000D+00 E=-7.199175D-02 - MO Center= 4.8D-01, -8.3D-01, 4.9D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.195265D-02 + MO Center= 4.8D-01, -8.5D-01, 5.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.145464 2 H s 53 -1.128367 4 H s - 127 -0.986659 7 Li s 69 0.973327 5 Li s - 130 0.814853 7 Li pz 70 -0.802217 5 Li px - 72 0.729754 5 Li pz 128 -0.732624 7 Li px - 105 -0.548082 6 Li pz 103 0.540148 6 Li px + 33 1.148784 2 H s 53 -1.131273 4 H s + 127 -0.984191 7 Li s 69 0.970658 5 Li s + 130 0.816518 7 Li pz 70 -0.803873 5 Li px + 72 0.730819 5 Li pz 128 -0.733799 7 Li px + 105 -0.554958 6 Li pz 103 0.546827 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.056111D-02 + Vector 20 Occ=0.000000D+00 E=-7.053172D-02 MO Center= -3.3D-01, -2.7D+00, -3.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.254464 6 Li s 53 -1.080528 4 H s - 33 -1.067791 2 H s 10 -1.000589 1 Li s - 99 -0.388642 6 Li px 131 0.390105 7 Li s - 101 -0.387918 6 Li pz 71 -0.383978 5 Li py - 129 -0.372630 7 Li py 73 0.334857 5 Li s + 102 1.276037 6 Li s 53 -1.082428 4 H s + 33 -1.069263 2 H s 10 -1.006967 1 Li s + 99 -0.389857 6 Li px 101 -0.389343 6 Li pz + 71 -0.386295 5 Li py 129 -0.374905 7 Li py + 131 0.360826 7 Li s 70 -0.314928 5 Li px - Vector 21 Occ=0.000000D+00 E=-6.810878D-02 - MO Center= -5.6D-01, 2.8D+00, -5.6D-01, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.802518D-02 + MO Center= -5.7D-01, 2.8D+00, -5.7D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.368328 5 Li s 131 -3.346057 7 Li s - 69 -1.416288 5 Li s 127 1.414466 7 Li s - 134 0.890298 7 Li pz 74 -0.883096 5 Li px - 33 -0.790060 2 H s 53 0.775386 4 H s - 129 -0.663928 7 Li py 71 0.658722 5 Li py + 73 3.544987 5 Li s 131 -3.525664 7 Li s + 69 -1.440853 5 Li s 127 1.438757 7 Li s + 134 0.918998 7 Li pz 74 -0.908312 5 Li px + 33 -0.812703 2 H s 53 0.798367 4 H s + 129 -0.673490 7 Li py 71 0.668487 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.744978D-02 + Vector 22 Occ=0.000000D+00 E=-6.743110D-02 MO Center= -4.4D-01, 5.3D-01, -4.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.861590 1 Li s 102 -6.285801 6 Li s - 150 -2.241019 8 H s 43 2.127012 3 H s - 98 -1.158390 6 Li s 16 1.079736 1 Li py - 10 0.912414 1 Li s 104 -0.857353 6 Li py - 74 0.807956 5 Li px 134 0.789885 7 Li pz + 14 6.801566 1 Li s 102 -6.237025 6 Li s + 150 -2.244614 8 H s 43 2.130630 3 H s + 98 -1.161362 6 Li s 16 1.068368 1 Li py + 10 0.915165 1 Li s 104 -0.849184 6 Li py + 74 0.801019 5 Li px 134 0.779746 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.352569D-02 + Vector 23 Occ=0.000000D+00 E=-6.349415D-02 MO Center= 3.8D-01, -2.0D+00, 3.6D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.640075 1 Li s 104 2.031805 6 Li py - 102 -1.823460 6 Li s 16 -1.579469 1 Li py - 131 -0.942890 7 Li s 73 -0.935810 5 Li s - 150 -0.930649 8 H s 43 0.889518 3 H s - 103 0.885912 6 Li px 105 0.885717 6 Li pz + 14 3.645089 1 Li s 104 2.023064 6 Li py + 102 -1.852366 6 Li s 16 -1.577954 1 Li py + 131 -0.933186 7 Li s 150 -0.932577 8 H s + 73 -0.923094 5 Li s 43 0.892711 3 H s + 15 0.883299 1 Li px 103 0.886195 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.305682D-02 - MO Center= 3.1D-01, 9.5D-01, 2.9D-01, r^2= 6.1D+01 + Vector 24 Occ=0.000000D+00 E=-6.296459D-02 + MO Center= 3.1D-01, 9.4D-01, 2.9D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.056466 5 Li pz 132 -1.011763 7 Li px - 134 -0.860998 7 Li pz 74 0.817832 5 Li px - 73 0.701477 5 Li s 101 0.397633 6 Li pz - 99 -0.390492 6 Li px 131 -0.368770 7 Li s - 11 0.363869 1 Li px 13 -0.365099 1 Li pz + 76 1.050067 5 Li pz 132 -1.002873 7 Li px + 134 -0.848149 7 Li pz 74 0.803909 5 Li px + 73 0.724584 5 Li s 101 0.398905 6 Li pz + 99 -0.392913 6 Li px 131 -0.377543 7 Li s + 11 0.365945 1 Li px 13 -0.367126 1 Li pz - Vector 25 Occ=0.000000D+00 E=-6.273407D-02 - MO Center= 4.1D-01, -9.7D-02, 4.0D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-6.265857D-02 + MO Center= 4.0D-01, -1.4D-01, 4.0D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.043673 1 Li s 73 -8.878816 5 Li s - 131 -8.914046 7 Li s 102 8.801019 6 Li s - 132 -1.570294 7 Li px 76 -1.545820 5 Li pz - 16 1.532841 1 Li py 104 1.391037 6 Li py - 74 1.300870 5 Li px 134 1.299053 7 Li pz + 14 8.851599 1 Li s 73 -8.760486 5 Li s + 102 8.762066 6 Li s 131 -8.800162 7 Li s + 132 -1.542925 7 Li px 16 1.511920 1 Li py + 76 -1.515716 5 Li pz 104 1.374809 6 Li py + 74 1.276472 5 Li px 134 1.273164 7 Li pz - Vector 26 Occ=0.000000D+00 E=-5.925568D-02 - MO Center= -6.3D-01, -2.3D+00, -5.4D-01, r^2= 4.9D+01 + Vector 26 Occ=0.000000D+00 E=-5.920219D-02 + MO Center= -6.1D-01, -2.3D+00, -5.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.714928 1 Li px 17 -2.679924 1 Li pz - 103 -2.246687 6 Li px 105 2.245028 6 Li pz - 132 -1.397118 7 Li px 76 1.249946 5 Li pz - 74 1.198651 5 Li px 134 -1.090453 7 Li pz - 11 0.737305 1 Li px 13 -0.700580 1 Li pz + 17 -2.701626 1 Li pz 15 2.688029 1 Li px + 105 2.244121 6 Li pz 103 -2.220963 6 Li px + 132 -1.341565 7 Li px 76 1.274190 5 Li pz + 74 1.176698 5 Li px 134 -1.123561 7 Li pz + 11 0.729179 1 Li px 13 -0.720607 1 Li pz - Vector 27 Occ=0.000000D+00 E=-5.912450D-02 - MO Center= -3.1D-01, 9.3D-01, -4.1D-01, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.889103D-02 + MO Center= -3.3D-01, 9.4D-01, -3.9D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.666841 1 Li s 131 -2.661652 7 Li s - 73 -2.604394 5 Li s 102 2.531842 6 Li s - 10 2.467862 1 Li s 98 1.991855 6 Li s - 69 -1.504248 5 Li s 127 -1.502523 7 Li s - 76 -1.182728 5 Li pz 132 -1.009414 7 Li px + 14 2.635838 1 Li s 131 -2.560586 7 Li s + 73 -2.533884 5 Li s 10 2.519353 1 Li s + 102 2.393374 6 Li s 98 2.022383 6 Li s + 69 -1.554128 5 Li s 127 -1.549880 7 Li s + 76 -1.119749 5 Li pz 132 -1.042410 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.050944D-02 + Vector 28 Occ=0.000000D+00 E=-5.034641D-02 MO Center= 2.1D-01, -2.5D+00, 2.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.661565 6 Li s 73 -12.828074 5 Li s - 131 -12.732262 7 Li s 14 9.725078 1 Li s - 16 3.484240 1 Li py 104 3.278638 6 Li py - 103 -2.445073 6 Li px 105 -2.390252 6 Li pz - 134 1.830915 7 Li pz 74 1.818592 5 Li px + 102 16.446594 6 Li s 73 -12.727542 5 Li s + 131 -12.627743 7 Li s 14 9.728213 1 Li s + 16 3.459742 1 Li py 104 3.255860 6 Li py + 103 -2.403670 6 Li px 105 -2.350336 6 Li pz + 134 1.816078 7 Li pz 74 1.804435 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.936861D-02 - MO Center= -7.2D-01, -1.3D+00, -7.1D-01, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.925795D-02 + MO Center= -7.1D-01, -1.3D+00, -7.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.119046 1 Li s 102 -6.709696 6 Li s - 73 -3.611258 5 Li s 131 -3.519635 7 Li s - 15 3.294026 1 Li px 17 3.228578 1 Li pz - 103 2.321033 6 Li px 105 2.275319 6 Li pz - 150 -1.515388 8 H s 43 1.204469 3 H s + 14 13.974161 1 Li s 102 -6.600421 6 Li s + 73 -3.592089 5 Li s 131 -3.504478 7 Li s + 15 3.264305 1 Li px 17 3.199898 1 Li pz + 103 2.298613 6 Li px 105 2.254345 6 Li pz + 150 -1.517083 8 H s 43 1.203801 3 H s - Vector 30 Occ=0.000000D+00 E=-4.494315D-02 - MO Center= 9.9D-02, -1.8D+00, 8.9D-02, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.471242D-02 + MO Center= 1.4D-01, -1.9D+00, 1.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.708451 5 Li s 131 -10.630507 7 Li s - 76 2.000060 5 Li pz 132 -1.954707 7 Li px - 134 1.917436 7 Li pz 74 -1.898944 5 Li px - 33 1.629583 2 H s 53 -1.635048 4 H s - 105 1.510402 6 Li pz 103 -1.477542 6 Li px + 73 11.347089 5 Li s 131 -11.263064 7 Li s + 76 1.995381 5 Li pz 132 -1.950656 7 Li px + 134 1.875913 7 Li pz 74 -1.857729 5 Li px + 33 1.793760 2 H s 53 -1.799522 4 H s + 105 1.718032 6 Li pz 103 -1.683381 6 Li px - Vector 31 Occ=0.000000D+00 E=-4.366846D-02 - MO Center= 1.9D-01, -1.3D+00, 1.8D-01, r^2= 5.7D+01 + Vector 31 Occ=0.000000D+00 E=-4.343481D-02 + MO Center= 1.4D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.139476 5 Li s 131 -10.998034 7 Li s - 69 3.072523 5 Li s 127 -3.080561 7 Li s - 105 2.875939 6 Li pz 103 -2.843298 6 Li px - 75 -2.519108 5 Li py 133 2.482395 7 Li py - 15 -2.143284 1 Li px 17 2.146534 1 Li pz + 73 10.798873 5 Li s 131 -10.703109 7 Li s + 69 3.001375 5 Li s 127 -3.008800 7 Li s + 105 2.784003 6 Li pz 103 -2.757796 6 Li px + 75 -2.559252 5 Li py 133 2.533561 7 Li py + 15 -2.095209 1 Li px 17 2.099910 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.107523D-02 - MO Center= 3.7D-02, 1.0D+00, 3.8D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-4.063632D-02 + MO Center= 3.9D-02, 1.0D+00, 3.6D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.867780 6 Li s 73 -16.397251 5 Li s - 131 -16.478703 7 Li s 14 15.370309 1 Li s - 75 3.587099 5 Li py 133 3.580789 7 Li py - 134 2.357977 7 Li pz 74 2.291863 5 Li px - 76 -2.300516 5 Li pz 132 -2.280502 7 Li px + 102 17.857918 6 Li s 73 -16.317617 5 Li s + 131 -16.363267 7 Li s 14 15.183570 1 Li s + 75 3.569818 5 Li py 133 3.556794 7 Li py + 134 2.319242 7 Li pz 76 -2.295400 5 Li pz + 132 -2.271612 7 Li px 74 2.254857 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.436200D-02 - MO Center= 3.7D-01, -3.1D-01, 3.5D-01, r^2= 9.2D+01 + Vector 33 Occ=0.000000D+00 E=-3.400871D-02 + MO Center= 3.6D-01, -3.4D-01, 3.5D-01, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.537236 1 Li s 102 -30.856453 6 Li s - 104 -5.148297 6 Li py 16 4.900728 1 Li py - 103 3.368567 6 Li px 105 3.280330 6 Li pz - 74 3.241820 5 Li px 134 3.164202 7 Li pz - 15 3.145526 1 Li px 17 3.099364 1 Li pz + 14 30.483897 1 Li s 102 -29.640335 6 Li s + 104 -5.103298 6 Li py 16 4.883910 1 Li py + 74 3.223916 5 Li px 103 3.163920 6 Li px + 134 3.152162 7 Li pz 105 3.079061 6 Li pz + 15 2.958449 1 Li px 17 2.920193 1 Li pz - Vector 34 Occ=0.000000D+00 E=-3.075262D-02 - MO Center= -1.9D-01, -9.1D-01, -2.0D-01, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.063724D-02 + MO Center= -2.3D-01, -8.6D-01, -2.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.235091 1 Li s 102 -28.657990 6 Li s - 15 5.826588 1 Li px 17 5.764184 1 Li pz - 103 5.637309 6 Li px 105 5.638668 6 Li pz - 98 2.153353 6 Li s 10 -1.718127 1 Li s - 12 1.136279 1 Li py 131 -0.936074 7 Li s + 14 30.343489 1 Li s 102 -28.483288 6 Li s + 15 5.835147 1 Li px 17 5.744373 1 Li pz + 103 5.598563 6 Li px 105 5.580693 6 Li pz + 98 2.220746 6 Li s 10 -1.815506 1 Li s + 12 1.118294 1 Li py 131 -0.977064 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.995434D-02 - MO Center= 5.0D-01, 1.4D+00, 4.9D-01, r^2= 9.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.952253D-02 + MO Center= 2.9D-01, 1.5D-01, 2.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.295243 5 Li s 131 -27.173673 7 Li s - 134 6.431534 7 Li pz 74 -6.366834 5 Li px - 17 5.726731 1 Li pz 15 -5.651588 1 Li px - 75 -4.173456 5 Li py 133 4.107253 7 Li py - 76 3.193912 5 Li pz 132 -3.090269 7 Li px + 73 8.039745 5 Li s 131 -7.957012 7 Li s + 17 4.714027 1 Li pz 15 -4.577925 1 Li px + 74 -4.242493 5 Li px 134 4.212210 7 Li pz + 103 3.022711 6 Li px 105 -3.002975 6 Li pz + 101 1.268549 6 Li pz 132 1.264566 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.957889D-02 - MO Center= -5.7D-01, 8.3D-01, -5.1D-01, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.874673D-02 + MO Center= -3.6D-01, 2.1D+00, -3.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.278805 5 Li s 131 -17.274186 7 Li s - 103 -5.366169 6 Li px 105 5.371000 6 Li pz - 76 5.160252 5 Li pz 132 -5.170462 7 Li px - 75 -2.950513 5 Li py 133 2.930867 7 Li py - 33 -1.173160 2 H s 53 1.174932 4 H s + 73 30.879535 5 Li s 131 -30.796139 7 Li s + 76 5.975252 5 Li pz 132 -5.910491 7 Li px + 134 4.902622 7 Li pz 75 -4.867545 5 Li py + 133 4.809177 7 Li py 74 -4.776422 5 Li px + 105 4.499871 6 Li pz 103 -4.449636 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.677723D-02 - MO Center= -1.7D-01, -2.7D-01, -1.4D-01, r^2= 6.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.656510D-02 + MO Center= -1.6D-01, -1.9D-01, -1.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.943301 5 Li s 131 -5.462073 7 Li s - 127 3.264800 7 Li s 15 -3.173308 1 Li px - 17 3.168254 1 Li pz 69 -3.156180 5 Li s - 75 -2.674981 5 Li py 133 2.624227 7 Li py - 129 -1.652007 7 Li py 71 1.623979 5 Li py + 73 7.029387 5 Li s 131 -6.485584 7 Li s + 15 -3.323346 1 Li px 17 3.317531 1 Li pz + 127 3.251033 7 Li s 69 -3.130782 5 Li s + 75 -2.854731 5 Li py 133 2.795316 7 Li py + 105 1.676733 6 Li pz 129 -1.639856 7 Li py - Vector 38 Occ=0.000000D+00 E=-2.615135D-02 - MO Center= 6.0D-02, -7.8D-01, 1.8D-02, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.596156D-02 + MO Center= 1.3D-01, -7.7D-01, 7.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.119486 1 Li s 131 -14.520005 7 Li s - 73 -14.366816 5 Li s 102 13.295401 6 Li s - 69 -4.448928 5 Li s 127 -4.333410 7 Li s - 16 2.923894 1 Li py 17 2.366540 1 Li pz - 103 -2.339581 6 Li px 15 2.304372 1 Li px + 14 15.495520 1 Li s 131 -14.647487 7 Li s + 73 -14.448593 5 Li s 102 14.138982 6 Li s + 69 -4.395482 5 Li s 127 -4.270827 7 Li s + 16 2.910913 1 Li py 103 -2.475296 6 Li px + 104 2.359396 6 Li py 105 -2.363977 6 Li pz - Vector 39 Occ=0.000000D+00 E=-2.296930D-02 - MO Center= -1.4D-01, -4.0D-01, -1.5D-01, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.276202D-02 + MO Center= -1.7D-01, -4.9D-01, -1.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 51.281425 6 Li s 14 -43.527371 1 Li s - 10 -8.277367 1 Li s 103 -7.711125 6 Li px - 105 -7.584052 6 Li pz 15 -6.589404 1 Li px - 17 -6.457163 1 Li pz 98 4.966070 6 Li s - 104 3.970970 6 Li py 131 -3.755538 7 Li s + 102 52.171503 6 Li s 14 -46.600314 1 Li s + 10 -8.101137 1 Li s 103 -7.854335 6 Li px + 105 -7.720180 6 Li pz 15 -7.047956 1 Li px + 17 -6.906628 1 Li pz 98 5.514447 6 Li s + 104 3.880591 6 Li py 11 -3.119134 1 Li px - Vector 40 Occ=0.000000D+00 E=-2.071855D-02 - MO Center= -1.8D-01, -1.6D+00, -2.0D-01, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-2.037198D-02 + MO Center= -1.8D-01, -1.7D+00, -2.0D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.896045 1 Li s 73 -13.461765 5 Li s - 131 -13.440532 7 Li s 98 -8.331482 6 Li s - 102 -5.610577 6 Li s 15 4.888011 1 Li px - 17 4.840600 1 Li pz 16 4.226559 1 Li py - 10 -3.490209 1 Li s 69 3.309966 5 Li s + 14 29.469940 1 Li s 73 -13.584126 5 Li s + 131 -13.583992 7 Li s 98 -7.906999 6 Li s + 15 4.373927 1 Li px 17 4.337243 1 Li pz + 10 -4.176392 1 Li s 16 4.054908 1 Li py + 69 3.420572 5 Li s 127 3.390046 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.687459D-02 - MO Center= -1.8D-01, -1.2D+00, -2.0D-01, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.665040D-02 + MO Center= -1.7D-01, -1.1D+00, -1.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.647230 1 Li s 102 -13.553607 6 Li s - 10 4.357994 1 Li s 103 2.319989 6 Li px - 105 2.258704 6 Li pz 11 1.768512 1 Li px - 13 1.738886 1 Li pz 15 1.724288 1 Li px - 98 -1.726573 6 Li s 17 1.708088 1 Li pz + 14 13.866844 1 Li s 102 -13.248580 6 Li s + 10 4.052102 1 Li s 103 2.278734 6 Li px + 105 2.217842 6 Li pz 98 -1.928781 6 Li s + 15 1.758757 1 Li px 17 1.741807 1 Li pz + 11 1.688782 1 Li px 13 1.659788 1 Li pz - Vector 42 Occ=0.000000D+00 E=-4.666246D-03 - MO Center= 1.2D-01, 2.1D+00, 1.3D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-4.571390D-03 + MO Center= 1.3D-01, 2.1D+00, 1.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.634886 1 Li s 73 -11.804995 5 Li s - 131 -11.810250 7 Li s 102 9.881103 6 Li s - 98 3.433727 6 Li s 10 3.199257 1 Li s - 43 2.646071 3 H s 69 -2.349623 5 Li s - 127 -2.336284 7 Li s 150 2.218091 8 H s + 14 12.815903 1 Li s 73 -11.859215 5 Li s + 131 -11.870296 7 Li s 102 9.818517 6 Li s + 98 3.399773 6 Li s 10 3.196042 1 Li s + 43 2.627623 3 H s 69 -2.326077 5 Li s + 127 -2.312818 7 Li s 150 2.211291 8 H s - Vector 43 Occ=0.000000D+00 E= 1.043494D-03 - MO Center= 2.1D-01, -8.0D-01, 2.1D-01, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 1.132803D-03 + MO Center= 2.1D-01, -8.0D-01, 2.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.406631 5 Li s 131 -12.257034 7 Li s - 33 -3.210720 2 H s 53 3.195317 4 H s - 17 2.664910 1 Li pz 15 -2.649643 1 Li px - 75 -1.934911 5 Li py 133 1.900631 7 Li py - 130 1.546001 7 Li pz 70 -1.532542 5 Li px + 73 12.249351 5 Li s 131 -12.098856 7 Li s + 33 -3.199773 2 H s 53 3.184163 4 H s + 17 2.646487 1 Li pz 15 -2.631273 1 Li px + 75 -1.912462 5 Li py 133 1.878503 7 Li py + 130 1.540834 7 Li pz 70 -1.527517 5 Li px - Vector 44 Occ=0.000000D+00 E= 4.053450D-03 - MO Center= -4.4D-01, -7.6D-01, -4.3D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.112565D-03 + MO Center= -4.4D-01, -7.5D-01, -4.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.118699 5 Li s 131 -5.938955 7 Li s - 33 -2.542558 2 H s 53 2.553762 4 H s - 105 1.612155 6 Li pz 103 -1.572681 6 Li px - 72 1.110941 5 Li pz 128 -1.098385 7 Li px - 13 1.081688 1 Li pz 11 -1.063762 1 Li px + 73 6.090732 5 Li s 131 -5.914819 7 Li s + 33 -2.554907 2 H s 53 2.565578 4 H s + 105 1.606860 6 Li pz 103 -1.568803 6 Li px + 72 1.110896 5 Li pz 128 -1.098605 7 Li px + 13 1.080295 1 Li pz 11 -1.062440 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.364135D-03 - MO Center= 5.3D-02, 6.9D-01, 5.7D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 6.551873D-03 + MO Center= 5.5D-02, 7.3D-01, 5.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.318087 1 Li s 73 -10.018127 5 Li s - 131 -10.063875 7 Li s 102 7.182924 6 Li s - 75 2.125826 5 Li py 133 2.116041 7 Li py - 69 -1.779243 5 Li s 127 -1.767781 7 Li s - 134 1.727387 7 Li pz 74 1.683339 5 Li px + 14 13.529739 1 Li s 73 -10.214753 5 Li s + 131 -10.248814 7 Li s 102 7.359932 6 Li s + 75 2.160721 5 Li py 133 2.148802 7 Li py + 69 -1.804211 5 Li s 127 -1.792945 7 Li s + 134 1.765500 7 Li pz 74 1.722110 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.355897D-02 - MO Center= 2.9D-02, -1.2D+00, 1.8D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.362743D-02 + MO Center= 2.9D-02, -1.2D+00, 1.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.940022 1 Li s 98 -6.157010 6 Li s - 102 -4.308819 6 Li s 11 3.241603 1 Li px - 13 3.205033 1 Li pz 99 2.653700 6 Li px - 101 2.603373 6 Li pz 14 1.749638 1 Li s - 12 1.510008 1 Li py 127 -1.439475 7 Li s + 10 7.949581 1 Li s 98 -6.185829 6 Li s + 102 -4.313332 6 Li s 11 3.241427 1 Li px + 13 3.204614 1 Li pz 99 2.660456 6 Li px + 101 2.609775 6 Li pz 14 1.668738 1 Li s + 12 1.509470 1 Li py 131 1.469418 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.693497D-02 - MO Center= -1.3D-01, -4.3D-01, -1.9D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.697345D-02 + MO Center= -1.2D-01, -4.3D-01, -2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.977755 1 Li s 69 -6.524410 5 Li s - 127 -6.312685 7 Li s 73 -5.399657 5 Li s - 131 -5.021754 7 Li s 102 4.670982 6 Li s - 98 2.844296 6 Li s 53 2.330576 4 H s - 16 2.261848 1 Li py 33 2.194480 2 H s + 14 7.983283 1 Li s 69 -6.507955 5 Li s + 127 -6.336432 7 Li s 73 -5.368975 5 Li s + 131 -5.012260 7 Li s 102 4.626317 6 Li s + 98 2.814694 6 Li s 53 2.332908 4 H s + 16 2.268418 1 Li py 33 2.207889 2 H s - Vector 48 Occ=0.000000D+00 E= 1.731014D-02 - MO Center= -6.6D-02, 7.0D-01, -1.2D-01, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.743889D-02 + MO Center= -7.3D-02, 6.9D-01, -1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.759314 7 Li s 69 -2.186802 5 Li s - 131 1.811595 7 Li s 133 -1.513217 7 Li py - 75 1.493045 5 Li py 128 1.424874 7 Li px - 130 -1.367450 7 Li pz 72 -1.341233 5 Li pz - 70 1.276699 5 Li px 73 -1.259078 5 Li s + 127 2.706876 7 Li s 69 -2.236896 5 Li s + 131 1.788371 7 Li s 133 -1.525890 7 Li py + 75 1.506246 5 Li py 128 1.418002 7 Li px + 130 -1.364178 7 Li pz 72 -1.354599 5 Li pz + 73 -1.320093 5 Li s 70 1.284572 5 Li px - Vector 49 Occ=0.000000D+00 E= 2.751366D-02 + Vector 49 Occ=0.000000D+00 E= 2.758850D-02 MO Center= 2.8D-01, -6.6D-01, 2.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.108478 7 Li s 73 20.791114 5 Li s - 69 -4.003988 5 Li s 127 3.933442 7 Li s - 103 -3.452412 6 Li px 105 3.467554 6 Li pz - 75 -3.135353 5 Li py 133 3.146500 7 Li py - 76 3.089167 5 Li pz 132 -3.082474 7 Li px + 131 -21.197606 7 Li s 73 20.886003 5 Li s + 69 -3.997151 5 Li s 127 3.924294 7 Li s + 103 -3.465641 6 Li px 105 3.480903 6 Li pz + 75 -3.150737 5 Li py 133 3.160830 7 Li py + 76 3.103949 5 Li pz 132 -3.096722 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.896319D-02 - MO Center= -6.4D-02, -1.7D+00, -1.1D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.900961D-02 + MO Center= -6.2D-02, -1.7D+00, -1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.629095 1 Li s 73 -15.002947 5 Li s - 131 -14.597318 7 Li s 102 13.053997 6 Li s - 98 -8.815553 6 Li s 33 5.754308 2 H s - 53 5.776014 4 H s 10 -4.886006 1 Li s - 16 2.678164 1 Li py 104 2.423277 6 Li py + 14 17.704294 1 Li s 73 -15.064359 5 Li s + 131 -14.666952 7 Li s 102 13.108766 6 Li s + 98 -8.827803 6 Li s 33 5.757186 2 H s + 53 5.777306 4 H s 10 -4.860408 1 Li s + 16 2.688472 1 Li py 104 2.433330 6 Li py - Vector 51 Occ=0.000000D+00 E= 3.240956D-02 + Vector 51 Occ=0.000000D+00 E= 3.242461D-02 MO Center= -3.6D-02, 1.6D+00, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.799138 1 Li s 98 -6.389548 6 Li s - 43 -6.264079 3 H s 150 6.031349 8 H s - 14 -3.557670 1 Li s 73 2.844432 5 Li s - 131 2.739056 7 Li s 102 -2.125281 6 Li s - 42 1.888659 3 H s 149 -1.845988 8 H s + 10 7.746628 1 Li s 43 -6.287610 3 H s + 98 -6.306382 6 Li s 150 6.049345 8 H s + 14 -3.606799 1 Li s 73 2.921287 5 Li s + 131 2.825777 7 Li s 102 -2.248900 6 Li s + 42 1.899129 3 H s 149 -1.856149 8 H s - Vector 52 Occ=0.000000D+00 E= 3.458207D-02 - MO Center= 1.6D-01, 4.2D-01, 2.0D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.464414D-02 + MO Center= 1.6D-01, 4.1D-01, 2.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.643953 6 Li s 10 5.366276 1 Li s - 98 -5.123790 6 Li s 14 -4.642049 1 Li s - 43 2.594448 3 H s 104 2.600719 6 Li py - 150 -2.345511 8 H s 12 1.920503 1 Li py - 131 -1.814521 7 Li s 100 -1.785566 6 Li py + 102 8.676583 6 Li s 10 5.421799 1 Li s + 98 -5.169473 6 Li s 14 -4.722217 1 Li s + 104 2.610533 6 Li py 43 2.532729 3 H s + 150 -2.286624 8 H s 12 1.933417 1 Li py + 100 -1.799610 6 Li py 131 -1.790099 7 Li s - Vector 53 Occ=0.000000D+00 E= 3.968555D-02 - MO Center= -8.3D-02, -3.9D-01, -1.3D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.974815D-02 + MO Center= -8.2D-02, -3.9D-01, -1.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.087470 5 Li s 131 -3.068665 7 Li s - 17 2.608678 1 Li pz 15 -2.575358 1 Li px - 74 -2.046874 5 Li px 134 1.997517 7 Li pz - 105 -1.844707 6 Li pz 101 1.793842 6 Li pz - 103 1.799181 6 Li px 11 1.772492 1 Li px + 73 3.071563 5 Li s 131 -3.052286 7 Li s + 17 2.612869 1 Li pz 15 -2.579549 1 Li px + 74 -2.051884 5 Li px 134 2.001908 7 Li pz + 105 -1.855419 6 Li pz 103 1.809702 6 Li px + 101 1.795944 6 Li pz 11 1.771624 1 Li px - Vector 54 Occ=0.000000D+00 E= 4.566373D-02 + Vector 54 Occ=0.000000D+00 E= 4.571408D-02 MO Center= -2.0D-01, -1.9D+00, -2.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.796869 6 Li s 14 30.279797 1 Li s - 98 7.468597 6 Li s 10 -5.672571 1 Li s - 103 5.009139 6 Li px 15 4.977696 1 Li px - 17 4.927756 1 Li pz 105 4.939248 6 Li pz - 150 1.698577 8 H s 99 -1.396465 6 Li px + 102 -30.913892 6 Li s 14 30.350081 1 Li s + 98 7.478975 6 Li s 10 -5.675660 1 Li s + 103 5.026176 6 Li px 15 4.988151 1 Li px + 17 4.938860 1 Li pz 105 4.956451 6 Li pz + 150 1.699804 8 H s 99 -1.396852 6 Li px - Vector 55 Occ=0.000000D+00 E= 4.726671D-02 + Vector 55 Occ=0.000000D+00 E= 4.730238D-02 MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.117343 7 Li s 69 3.026391 5 Li s - 131 -2.646809 7 Li s 73 2.623975 5 Li s - 13 2.198342 1 Li pz 11 -2.166848 1 Li px - 101 1.592765 6 Li pz 99 -1.582734 6 Li px - 71 -1.493665 5 Li py 129 1.494779 7 Li py + 127 -3.132444 7 Li s 69 3.040032 5 Li s + 131 -2.611125 7 Li s 73 2.587896 5 Li s + 13 2.199030 1 Li pz 11 -2.167977 1 Li px + 101 1.590998 6 Li pz 99 -1.581566 6 Li px + 71 -1.500022 5 Li py 129 1.501291 7 Li py - Vector 56 Occ=0.000000D+00 E= 5.224778D-02 + Vector 56 Occ=0.000000D+00 E= 5.227714D-02 MO Center= -2.3D-01, -7.4D-01, -2.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.788907 5 Li s 127 9.833755 7 Li s - 14 8.350594 1 Li s 10 -7.799597 1 Li s - 33 -5.976230 2 H s 53 -5.887671 4 H s - 131 -4.672830 7 Li s 73 -4.448352 5 Li s - 98 -3.388081 6 Li s 130 -2.788695 7 Li pz + 69 9.789750 5 Li s 127 9.832227 7 Li s + 14 8.446818 1 Li s 10 -7.804486 1 Li s + 33 -5.976207 2 H s 53 -5.889600 4 H s + 131 -4.739242 7 Li s 73 -4.515187 5 Li s + 98 -3.390181 6 Li s 130 -2.788118 7 Li pz - Vector 57 Occ=0.000000D+00 E= 5.839800D-02 - MO Center= 6.1D-02, 3.1D-01, 5.3D-02, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 5.852322D-02 + MO Center= 6.1D-02, 3.2D-01, 5.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.417320 5 Li s 131 -13.148422 7 Li s - 69 -5.796714 5 Li s 127 5.745622 7 Li s - 53 5.395746 4 H s 33 -5.193634 2 H s - 74 -2.419156 5 Li px 134 2.412908 7 Li pz - 76 2.216705 5 Li pz 75 -2.178143 5 Li py + 73 13.567018 5 Li s 131 -13.297098 7 Li s + 69 -5.794301 5 Li s 127 5.748639 7 Li s + 53 5.395083 4 H s 33 -5.193124 2 H s + 74 -2.446464 5 Li px 134 2.440849 7 Li pz + 76 2.244720 5 Li pz 75 -2.200247 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.339121D-02 + Vector 58 Occ=0.000000D+00 E= 6.341601D-02 MO Center= 4.1D-02, -1.1D+00, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.185573 1 Li s 131 -4.763492 7 Li s - 102 4.493433 6 Li s 73 -4.459446 5 Li s - 33 -4.406916 2 H s 53 -4.222590 4 H s - 10 3.563959 1 Li s 98 2.995869 6 Li s - 69 -2.350843 5 Li s 127 -2.161056 7 Li s + 14 5.182300 1 Li s 131 -4.764483 7 Li s + 102 4.488778 6 Li s 73 -4.450535 5 Li s + 33 -4.395607 2 H s 53 -4.208188 4 H s + 10 3.570553 1 Li s 98 2.999114 6 Li s + 69 -2.367995 5 Li s 127 -2.174828 7 Li s - Vector 59 Occ=0.000000D+00 E= 7.244914D-02 + Vector 59 Occ=0.000000D+00 E= 7.246905D-02 MO Center= -2.4D-01, -5.6D-01, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.535108 6 Li s 14 -20.815744 1 Li s - 10 -4.690564 1 Li s 103 -3.174416 6 Li px - 105 -3.120616 6 Li pz 98 2.973768 6 Li s - 15 -2.715104 1 Li px 17 -2.693304 1 Li pz - 104 2.374680 6 Li py 11 -2.350250 1 Li px + 102 23.609974 6 Li s 14 -20.883298 1 Li s + 10 -4.686532 1 Li s 103 -3.184647 6 Li px + 105 -3.130597 6 Li pz 98 2.969021 6 Li s + 15 -2.724478 1 Li px 17 -2.702477 1 Li pz + 104 2.382194 6 Li py 11 -2.350487 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.940673D-02 + Vector 60 Occ=0.000000D+00 E= 7.944089D-02 MO Center= 1.3D-01, -5.8D-01, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.743817 1 Li s 73 -5.539723 5 Li s - 131 -5.538693 7 Li s 33 4.699058 2 H s - 53 4.704337 4 H s 98 -4.064338 6 Li s - 10 -1.681278 1 Li s 15 1.638019 1 Li px - 17 1.624849 1 Li pz 16 1.613683 1 Li py + 14 10.738163 1 Li s 73 -5.553832 5 Li s + 131 -5.553798 7 Li s 33 4.704520 2 H s + 53 4.709784 4 H s 98 -4.068496 6 Li s + 10 -1.689839 1 Li s 15 1.636736 1 Li px + 16 1.616938 1 Li py 17 1.623767 1 Li pz - Vector 61 Occ=0.000000D+00 E= 1.174539D-01 + Vector 61 Occ=0.000000D+00 E= 1.174829D-01 MO Center= -1.7D-01, -1.9D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.442922 5 Li s 127 2.447742 7 Li s - 14 1.658738 1 Li s 43 -1.527093 3 H s - 10 -1.394138 1 Li s 102 -1.338096 6 Li s - 52 0.919945 4 H s 130 -0.921107 7 Li pz - 32 0.914039 2 H s 70 -0.901817 5 Li px + 69 2.446113 5 Li s 127 2.450980 7 Li s + 14 1.672437 1 Li s 43 -1.528649 3 H s + 10 -1.395706 1 Li s 102 -1.337344 6 Li s + 52 0.920156 4 H s 130 -0.922164 7 Li pz + 32 0.914227 2 H s 70 -0.902826 5 Li px - Vector 62 Occ=0.000000D+00 E= 1.212887D-01 + Vector 62 Occ=0.000000D+00 E= 1.212972D-01 MO Center= -6.7D-02, 2.0D-01, -8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.532537 5 Li dxy 145 -0.522668 7 Li dyz - 142 -0.500480 7 Li dxy 87 0.491715 5 Li dyz - 141 -0.474134 7 Li dxx 88 0.471591 5 Li dzz - 83 -0.450162 5 Li dxx 146 0.440445 7 Li dzz - 131 -0.338608 7 Li s 13 0.325515 1 Li pz + 84 0.532478 5 Li dxy 145 -0.522776 7 Li dyz + 142 -0.500573 7 Li dxy 87 0.491661 5 Li dyz + 141 -0.474236 7 Li dxx 88 0.471632 5 Li dzz + 83 -0.450176 5 Li dxx 146 0.440472 7 Li dzz + 131 -0.341399 7 Li s 13 0.325577 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.232650D-01 - MO Center= 8.5D-02, -3.8D-01, 1.2D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.232852D-01 + MO Center= 8.6D-02, -3.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.839183 8 H s 43 -1.339289 3 H s - 127 -0.889352 7 Li s 69 -0.882959 5 Li s - 27 0.567536 1 Li dyy 100 -0.555038 6 Li py - 145 -0.540069 7 Li dyz 84 -0.534273 5 Li dxy - 142 -0.519115 7 Li dxy 87 -0.498643 5 Li dyz + 150 1.839247 8 H s 43 -1.338443 3 H s + 127 -0.892433 7 Li s 69 -0.885992 5 Li s + 27 0.567519 1 Li dyy 100 -0.554844 6 Li py + 145 -0.539839 7 Li dyz 84 -0.534130 5 Li dxy + 142 -0.518994 7 Li dxy 87 -0.498616 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.439979D-01 + Vector 64 Occ=0.000000D+00 E= 1.439948D-01 MO Center= 4.0D-02, 4.6D-02, 4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.156090 2 H s 53 -3.135163 4 H s - 85 -0.627677 5 Li dxz 143 0.621604 7 Li dxz - 87 0.597365 5 Li dyz 142 -0.591231 7 Li dxy - 144 -0.581492 7 Li dyy 86 0.575357 5 Li dyy - 97 -0.523969 6 Li pz 95 0.516481 6 Li px + 33 3.156118 2 H s 53 -3.135041 4 H s + 85 -0.627734 5 Li dxz 143 0.621662 7 Li dxz + 87 0.597445 5 Li dyz 142 -0.591318 7 Li dxy + 144 -0.581350 7 Li dyy 86 0.575208 5 Li dyy + 97 -0.524039 6 Li pz 95 0.516550 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.580603D-01 + Vector 65 Occ=0.000000D+00 E= 1.580545D-01 MO Center= -1.8D-01, -5.9D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.815515 5 Li dxy 145 -0.800441 7 Li dyz - 9 0.567000 1 Li pz 7 -0.561561 1 Li px - 28 -0.558670 1 Li dyz 25 0.550782 1 Li dxy - 73 -0.543150 5 Li s 131 0.542400 7 Li s - 33 -0.506503 2 H s 116 0.501275 6 Li dyz + 84 0.815488 5 Li dxy 145 -0.800402 7 Li dyz + 9 0.567038 1 Li pz 7 -0.561638 1 Li px + 28 -0.558665 1 Li dyz 25 0.550783 1 Li dxy + 73 -0.548393 5 Li s 131 0.547640 7 Li s + 33 -0.506141 2 H s 116 0.501310 6 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.724938D-01 + Vector 66 Occ=0.000000D+00 E= 1.725127D-01 MO Center= -8.1D-03, -6.8D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.262345 1 Li s 69 -2.746175 5 Li s - 127 -2.749411 7 Li s 98 2.224408 6 Li s - 12 1.365756 1 Li py 32 -1.318975 2 H s - 33 1.323768 2 H s 52 -1.309926 4 H s - 53 1.303780 4 H s 100 1.188043 6 Li py + 10 3.262559 1 Li s 69 -2.746039 5 Li s + 127 -2.749395 7 Li s 98 2.225123 6 Li s + 12 1.365837 1 Li py 32 -1.318918 2 H s + 33 1.323017 2 H s 52 -1.309826 4 H s + 53 1.302899 4 H s 100 1.187999 6 Li py - Vector 67 Occ=0.000000D+00 E= 1.883842D-01 + Vector 67 Occ=0.000000D+00 E= 1.883825D-01 MO Center= 1.3D-01, -3.0D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.199800 5 Li s 131 -1.191803 7 Li s - 53 -1.103205 4 H s 33 1.050958 2 H s - 32 -0.748071 2 H s 52 0.749450 4 H s - 145 0.714243 7 Li dyz 84 -0.692465 5 Li dxy - 87 0.690304 5 Li dyz 142 -0.688836 7 Li dxy + 73 1.203424 5 Li s 131 -1.195542 7 Li s + 53 -1.103947 4 H s 33 1.051576 2 H s + 32 -0.747752 2 H s 52 0.749117 4 H s + 145 0.714077 7 Li dyz 84 -0.692274 5 Li dxy + 87 0.690082 5 Li dyz 142 -0.688617 7 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.979860D-01 - MO Center= 7.3D-02, 5.9D-04, 8.6D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.980150D-01 + MO Center= 7.3D-02, 5.7D-04, 8.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.266088 2 H s 53 -2.270826 4 H s - 73 -1.895305 5 Li s 131 1.871283 7 Li s - 127 1.285878 7 Li s 69 -1.253293 5 Li s - 85 1.124972 5 Li dxz 143 -1.126443 7 Li dxz - 130 -0.999434 7 Li pz 70 0.978487 5 Li px + 33 2.264896 2 H s 53 -2.269496 4 H s + 73 -1.885953 5 Li s 131 1.861588 7 Li s + 127 1.287041 7 Li s 69 -1.254361 5 Li s + 85 1.124718 5 Li dxz 143 -1.126206 7 Li dxz + 130 -0.999933 7 Li pz 70 0.978955 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.065037D-01 - MO Center= -3.9D-01, -9.6D-01, -4.0D-01, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 2.065147D-01 + MO Center= -3.9D-01, -9.5D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.206030 4 H s 33 -1.074972 2 H s - 131 -1.004065 7 Li s 73 0.956766 5 Li s - 24 -0.814479 1 Li dxx 29 0.813800 1 Li dzz - 28 -0.702551 1 Li dyz 25 0.678089 1 Li dxy - 112 -0.580115 6 Li dxx 117 0.570550 6 Li dzz + 53 1.207549 4 H s 33 -1.075812 2 H s + 131 -1.003629 7 Li s 73 0.956225 5 Li s + 24 -0.814296 1 Li dxx 29 0.813638 1 Li dzz + 28 -0.702615 1 Li dyz 25 0.678149 1 Li dxy + 112 -0.580089 6 Li dxx 117 0.570481 6 Li dzz - Vector 70 Occ=0.000000D+00 E= 2.099913D-01 + Vector 70 Occ=0.000000D+00 E= 2.100051D-01 MO Center= 1.7D-01, -1.0D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.432510 2 H s 53 2.312364 4 H s - 69 -1.924679 5 Li s 127 -1.916355 7 Li s - 102 1.438780 6 Li s 26 1.156859 1 Li dxz - 114 0.964401 6 Li dxz 73 -0.790908 5 Li s - 71 0.775997 5 Li py 94 -0.773871 6 Li s + 33 2.434332 2 H s 53 2.313444 4 H s + 69 -1.926056 5 Li s 127 -1.917688 7 Li s + 102 1.435532 6 Li s 26 1.156837 1 Li dxz + 114 0.964407 6 Li dxz 73 -0.788590 5 Li s + 71 0.776445 5 Li py 94 -0.774238 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.156051D-01 + Vector 71 Occ=0.000000D+00 E= 2.156219D-01 MO Center= -3.0D-01, -5.4D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.184264 6 Li s 14 -1.765813 1 Li s - 10 -1.293693 1 Li s 11 -0.830789 1 Li px - 13 -0.818613 1 Li pz 6 0.808424 1 Li s - 7 0.775898 1 Li px 9 0.759814 1 Li pz - 95 0.743885 6 Li px 27 0.733935 1 Li dyy + 102 2.189655 6 Li s 14 -1.769631 1 Li s + 10 -1.293040 1 Li s 11 -0.830898 1 Li px + 13 -0.818713 1 Li pz 6 0.808643 1 Li s + 7 0.776352 1 Li px 9 0.760243 1 Li pz + 95 0.744126 6 Li px 27 0.733836 1 Li dyy - Vector 72 Occ=0.000000D+00 E= 2.279203D-01 + Vector 72 Occ=0.000000D+00 E= 2.279281D-01 MO Center= 1.2D-01, -4.5D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.836763 2 H s 53 4.816274 4 H s - 98 -4.325112 6 Li s 10 -3.906590 1 Li s - 102 3.444706 6 Li s 14 3.323653 1 Li s - 73 -3.130827 5 Li s 131 -3.123886 7 Li s - 32 2.804415 2 H s 52 2.806483 4 H s + 33 4.836330 2 H s 53 4.815712 4 H s + 98 -4.325500 6 Li s 10 -3.907043 1 Li s + 102 3.453337 6 Li s 14 3.326829 1 Li s + 73 -3.136471 5 Li s 131 -3.129822 7 Li s + 32 2.805161 2 H s 52 2.807174 4 H s - Vector 73 Occ=0.000000D+00 E= 2.359613D-01 + Vector 73 Occ=0.000000D+00 E= 2.359547D-01 MO Center= -4.9D-02, -7.0D-01, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.474218 1 Li s 10 -1.869553 1 Li s - 102 -0.935757 6 Li s 84 0.891753 5 Li dxy - 142 0.876793 7 Li dxy 145 0.872790 7 Li dyz - 87 0.862249 5 Li dyz 6 -0.831703 1 Li s - 7 -0.801293 1 Li px 9 -0.788614 1 Li pz + 14 2.478710 1 Li s 10 -1.871621 1 Li s + 102 -0.934806 6 Li s 84 0.891972 5 Li dxy + 142 0.876702 7 Li dxy 145 0.872996 7 Li dyz + 87 0.862157 5 Li dyz 6 -0.831763 1 Li s + 7 -0.801586 1 Li px 9 -0.788896 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.552865D-01 + Vector 74 Occ=0.000000D+00 E= 2.552929D-01 MO Center= -1.1D-01, -4.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.021866 2 H s 53 0.992415 4 H s - 14 0.781947 1 Li s 26 0.745641 1 Li dxz - 65 0.712395 5 Li s 114 0.702958 6 Li dxz - 123 0.694534 7 Li s 52 -0.690169 4 H s - 32 -0.672956 2 H s 85 0.668739 5 Li dxz + 33 1.023784 2 H s 53 0.994078 4 H s + 14 0.778578 1 Li s 26 0.745509 1 Li dxz + 65 0.711340 5 Li s 114 0.702925 6 Li dxz + 123 0.693376 7 Li s 52 -0.689467 4 H s + 32 -0.672126 2 H s 85 0.669180 5 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.808158D-01 + Vector 75 Occ=0.000000D+00 E= 2.808283D-01 MO Center= 7.7D-02, -5.3D-01, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.352757 7 Li s 73 4.328536 5 Li s - 127 3.880973 7 Li s 69 -3.833942 5 Li s - 32 -2.391629 2 H s 52 2.318404 4 H s - 123 1.940815 7 Li s 65 -1.904546 5 Li s - 33 -1.833699 2 H s 53 1.815792 4 H s + 131 -4.359460 7 Li s 73 4.335023 5 Li s + 127 3.881671 7 Li s 69 -3.834550 5 Li s + 32 -2.390554 2 H s 52 2.317058 4 H s + 123 1.940066 7 Li s 65 -1.903628 5 Li s + 33 -1.833351 2 H s 53 1.815402 4 H s - Vector 76 Occ=0.000000D+00 E= 2.882984D-01 + Vector 76 Occ=0.000000D+00 E= 2.883073D-01 MO Center= 7.2D-02, -5.8D-01, 8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.088558 6 Li s 10 5.814479 1 Li s - 102 1.660615 6 Li s 113 1.404604 6 Li dxy - 116 1.359473 6 Li dyz 99 1.322273 6 Li px - 101 1.283216 6 Li pz 11 1.235430 1 Li px - 7 1.228316 1 Li px 100 -1.230788 6 Li py + 98 -6.087904 6 Li s 10 5.818742 1 Li s + 102 1.666305 6 Li s 113 1.404389 6 Li dxy + 116 1.359101 6 Li dyz 99 1.322052 6 Li px + 101 1.282918 6 Li pz 11 1.236070 1 Li px + 7 1.228330 1 Li px 100 -1.230474 6 Li py - Vector 77 Occ=0.000000D+00 E= 2.917909D-01 - MO Center= -1.4D-01, -1.3D-01, -1.7D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 2.917969D-01 + MO Center= -1.4D-01, -1.3D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.875903 1 Li s 69 3.520502 5 Li s - 10 -3.492916 1 Li s 127 3.445790 7 Li s - 52 -3.242991 4 H s 32 -3.179733 2 H s - 73 -3.062152 5 Li s 131 -2.946512 7 Li s - 65 1.932268 5 Li s 123 1.879338 7 Li s + 14 3.886328 1 Li s 69 3.521478 5 Li s + 10 -3.486412 1 Li s 127 3.446657 7 Li s + 52 -3.243971 4 H s 32 -3.180642 2 H s + 73 -3.071302 5 Li s 131 -2.955612 7 Li s + 65 1.932359 5 Li s 123 1.879403 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.150814D-01 + Vector 78 Occ=0.000000D+00 E= 3.150949D-01 MO Center= 2.2D-01, -3.1D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.244742 5 Li s 131 -4.249794 7 Li s - 32 -2.668545 2 H s 52 2.662231 4 H s - 65 -1.665909 5 Li s 123 1.670423 7 Li s - 67 1.425657 5 Li py 125 -1.422753 7 Li py - 33 -1.142158 2 H s 112 1.145589 6 Li dxx + 73 4.244232 5 Li s 131 -4.249386 7 Li s + 32 -2.666828 2 H s 52 2.660587 4 H s + 65 -1.665332 5 Li s 123 1.669824 7 Li s + 67 1.424925 5 Li py 125 -1.422009 7 Li py + 33 -1.141750 2 H s 112 1.145399 6 Li dxx - Vector 79 Occ=0.000000D+00 E= 3.225092D-01 - MO Center= -4.4D-01, -4.1D-01, -3.7D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.225157D-01 + MO Center= -4.4D-01, -4.1D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.457679 7 Li s 73 -3.139958 5 Li s - 32 2.559148 2 H s 52 -2.528194 4 H s - 123 -1.301112 7 Li s 65 1.235960 5 Li s - 125 1.136092 7 Li py 24 1.118082 1 Li dxx - 67 -1.098653 5 Li py 29 -1.085943 1 Li dzz + 131 3.466936 7 Li s 73 -3.145476 5 Li s + 32 2.563363 2 H s 52 -2.532378 4 H s + 123 -1.304056 7 Li s 65 1.238494 5 Li s + 125 1.138409 7 Li py 24 1.118648 1 Li dxx + 67 -1.100704 5 Li py 29 -1.086080 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.264186D-01 - MO Center= 7.3D-02, 1.8D+00, 1.8D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.264074D-01 + MO Center= 7.4D-02, 1.8D+00, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.826142 1 Li s 73 -4.784562 5 Li s - 131 -4.536706 7 Li s 102 2.010293 6 Li s - 43 1.847595 3 H s 149 -1.661816 8 H s - 42 -1.642355 3 H s 98 1.582259 6 Li s - 150 1.342794 8 H s 127 -1.118458 7 Li s + 14 6.830113 1 Li s 73 -4.790914 5 Li s + 131 -4.539671 7 Li s 102 2.015868 6 Li s + 43 1.848897 3 H s 149 -1.662274 8 H s + 42 -1.643173 3 H s 98 1.581653 6 Li s + 150 1.343949 8 H s 127 -1.121304 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.349773D-01 - MO Center= 6.3D-03, -8.8D-01, 2.7D-03, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.349844D-01 + MO Center= 6.3D-03, -8.8D-01, 2.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.383307 6 Li s 14 -5.791377 1 Li s - 10 3.805492 1 Li s 98 -2.934036 6 Li s - 26 2.630959 1 Li dxz 114 -2.596249 6 Li dxz - 95 2.022185 6 Li px 97 1.986403 6 Li pz - 7 1.852729 1 Li px 9 1.815567 1 Li pz + 102 8.391814 6 Li s 14 -5.801712 1 Li s + 10 3.805918 1 Li s 98 -2.935031 6 Li s + 26 2.631429 1 Li dxz 114 -2.596854 6 Li dxz + 95 2.022815 6 Li px 97 1.987003 6 Li pz + 7 1.853669 1 Li px 9 1.816462 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.460111D-01 - MO Center= 9.0D-03, 1.4D+00, 2.4D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.460214D-01 + MO Center= 9.1D-03, 1.4D+00, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.562995 5 Li s 127 3.564133 7 Li s - 65 2.957328 5 Li s 123 2.956247 7 Li s - 14 -2.823642 1 Li s 98 -2.443068 6 Li s - 73 1.631104 5 Li s 131 1.620465 7 Li s - 43 -1.550681 3 H s 10 -1.467625 1 Li s + 69 3.563098 5 Li s 127 3.564153 7 Li s + 65 2.957398 5 Li s 123 2.956172 7 Li s + 14 -2.827345 1 Li s 98 -2.443361 6 Li s + 73 1.633393 5 Li s 131 1.623004 7 Li s + 43 -1.550943 3 H s 10 -1.466175 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.590144D-01 + Vector 83 Occ=0.000000D+00 E= 3.590201D-01 MO Center= 1.4D-01, 5.9D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.279157 5 Li s 131 -5.275636 7 Li s - 32 2.579817 2 H s 52 -2.567921 4 H s - 33 2.172816 2 H s 53 -2.139785 4 H s - 86 1.829678 5 Li dyy 144 -1.824625 7 Li dyy - 65 -1.805200 5 Li s 123 1.790020 7 Li s + 73 5.281682 5 Li s 131 -5.278148 7 Li s + 32 2.580464 2 H s 52 -2.568427 4 H s + 33 2.173381 2 H s 53 -2.139999 4 H s + 86 1.829634 5 Li dyy 144 -1.824708 7 Li dyy + 65 -1.805058 5 Li s 123 1.789933 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.809046D-01 + Vector 84 Occ=0.000000D+00 E= 3.809178D-01 MO Center= -5.4D-01, -4.9D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.231998 1 Li s 102 -11.176412 6 Li s - 7 -1.704829 1 Li px 9 -1.683191 1 Li pz - 15 1.554254 1 Li px 17 1.556821 1 Li pz - 103 1.541237 6 Li px 105 1.530678 6 Li pz - 6 -1.511247 1 Li s 95 -1.495548 6 Li px + 14 12.265207 1 Li s 102 -11.211831 6 Li s + 7 -1.708270 1 Li px 9 -1.686585 1 Li pz + 15 1.558736 1 Li px 17 1.561084 1 Li pz + 103 1.545903 6 Li px 105 1.535098 6 Li pz + 6 -1.512782 1 Li s 95 -1.498727 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.835141D-01 - MO Center= -1.1D-01, -9.2D-02, 4.9D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.835385D-01 + MO Center= -1.2D-01, -9.2D-02, 5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.852709 5 Li s 131 -5.802372 7 Li s - 123 1.729509 7 Li s 65 -1.700801 5 Li s - 69 -1.478647 5 Li s 127 1.476659 7 Li s - 75 -1.082933 5 Li py 133 1.076280 7 Li py - 15 -0.946563 1 Li px 103 -0.839606 6 Li px + 73 5.857758 5 Li s 131 -5.807409 7 Li s + 123 1.728862 7 Li s 65 -1.700072 5 Li s + 69 -1.479058 5 Li s 127 1.477063 7 Li s + 75 -1.084184 5 Li py 133 1.077545 7 Li py + 15 -0.947073 1 Li px 103 -0.840142 6 Li px - Vector 86 Occ=0.000000D+00 E= 3.852781D-01 - MO Center= 2.9D-01, -9.0D-02, 8.5D-02, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.853079D-01 + MO Center= 2.9D-01, -8.7D-02, 8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.488712 1 Li s 102 -8.056150 6 Li s - 17 1.157891 1 Li pz 95 -1.124682 6 Li px - 97 -1.111283 6 Li pz 15 1.100463 1 Li px - 7 -1.079887 1 Li px 9 -1.070998 1 Li pz - 105 1.053802 6 Li pz 103 1.010305 6 Li px + 14 8.461259 1 Li s 102 -8.025383 6 Li s + 17 1.154505 1 Li pz 95 -1.120592 6 Li px + 97 -1.107283 6 Li pz 15 1.096836 1 Li px + 7 -1.074577 1 Li px 9 -1.065782 1 Li pz + 105 1.049628 6 Li pz 103 1.005853 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.954628D-01 - MO Center= -3.3D-02, 3.3D-01, -3.0D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.954728D-01 + MO Center= -3.4D-02, 3.3D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.083743 4 H s 32 1.062612 2 H s - 124 -0.921028 7 Li px 68 0.912444 5 Li pz - 66 0.846774 5 Li px 126 -0.834354 7 Li pz - 65 0.727032 5 Li s 123 -0.718734 7 Li s - 120 0.656534 7 Li px 9 -0.648665 1 Li pz + 52 -1.082388 4 H s 32 1.061214 2 H s + 124 -0.921097 7 Li px 68 0.912526 5 Li pz + 66 0.846760 5 Li px 126 -0.834362 7 Li pz + 65 0.727284 5 Li s 123 -0.718923 7 Li s + 120 0.656625 7 Li px 9 -0.648108 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.007806D-01 + Vector 88 Occ=0.000000D+00 E= 4.007920D-01 MO Center= 3.1D-01, -1.3D+00, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.430739 6 Li s 73 -4.145771 5 Li s - 131 -4.116382 7 Li s 94 -3.948189 6 Li s - 14 3.397129 1 Li s 6 -3.340618 1 Li s - 98 -2.723553 6 Li s 10 -2.577665 1 Li s - 69 2.234296 5 Li s 127 2.225533 7 Li s + 102 5.435232 6 Li s 73 -4.150220 5 Li s + 131 -4.120866 7 Li s 94 -3.946560 6 Li s + 14 3.401875 1 Li s 6 -3.342100 1 Li s + 98 -2.723269 6 Li s 10 -2.579483 1 Li s + 69 2.234294 5 Li s 127 2.225555 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.087504D-01 - MO Center= -1.5D-01, -8.5D-01, -1.5D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.087674D-01 + MO Center= -1.4D-01, -8.5D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.272101 1 Li s 6 -2.655960 1 Li s - 10 -2.199047 1 Li s 52 -1.988111 4 H s - 32 -1.956073 2 H s 94 1.936270 6 Li s - 131 -1.607666 7 Li s 73 -1.594287 5 Li s - 98 1.396100 6 Li s 8 -1.217161 1 Li py + 14 4.270032 1 Li s 6 -2.654901 1 Li s + 10 -2.197980 1 Li s 52 -1.986106 4 H s + 32 -1.953829 2 H s 94 1.940946 6 Li s + 131 -1.603698 7 Li s 73 -1.590090 5 Li s + 98 1.399708 6 Li s 8 -1.216495 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.157212D-01 - MO Center= -1.9D-02, -6.4D-01, 1.4D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.157457D-01 + MO Center= -2.1D-02, -6.4D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.379835 2 H s 94 2.141381 6 Li s - 52 2.117643 4 H s 14 -2.053768 1 Li s - 98 1.770930 6 Li s 73 1.641603 5 Li s - 131 1.511823 7 Li s 65 1.373440 5 Li s - 102 -1.361113 6 Li s 123 1.334030 7 Li s + 32 2.381991 2 H s 94 2.139849 6 Li s + 52 2.117882 4 H s 14 -2.052093 1 Li s + 98 1.768901 6 Li s 73 1.641222 5 Li s + 131 1.510037 7 Li s 65 1.374782 5 Li s + 102 -1.360514 6 Li s 123 1.335077 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.204953D-01 - MO Center= -7.9D-02, -1.1D+00, -1.3D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.205009D-01 + MO Center= -7.8D-02, -1.1D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.173513 4 H s 32 5.063931 2 H s - 131 -2.680961 7 Li s 73 2.538020 5 Li s - 97 -2.351123 6 Li pz 95 2.300996 6 Li px - 9 -2.024799 1 Li pz 7 1.994845 1 Li px - 117 1.201254 6 Li dzz 112 -1.121913 6 Li dxx + 52 -5.172671 4 H s 32 5.062172 2 H s + 131 -2.686975 7 Li s 73 2.542937 5 Li s + 97 -2.351293 6 Li pz 95 2.301059 6 Li px + 9 -2.025214 1 Li pz 7 1.995298 1 Li px + 117 1.201412 6 Li dzz 112 -1.121465 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.338460D-01 + Vector 92 Occ=0.000000D+00 E= 4.338486D-01 MO Center= -1.0D-01, 7.6D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.742518 3 H s 149 -2.528349 8 H s - 43 -2.050934 3 H s 150 1.929761 8 H s - 102 -1.824184 6 Li s 6 -1.571096 1 Li s - 8 1.517726 1 Li py 94 1.511412 6 Li s - 27 1.112953 1 Li dyy 96 -1.084585 6 Li py + 42 2.743409 3 H s 149 -2.528438 8 H s + 43 -2.051244 3 H s 150 1.930114 8 H s + 102 -1.828118 6 Li s 6 -1.569019 1 Li s + 8 1.517813 1 Li py 94 1.510631 6 Li s + 27 1.111912 1 Li dyy 96 -1.084345 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.397083D-01 + Vector 93 Occ=0.000000D+00 E= 4.397149D-01 MO Center= -1.4D-01, -9.4D-01, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.455536 1 Li s 52 2.103931 4 H s - 32 2.033467 2 H s 69 1.987967 5 Li s - 127 1.989470 7 Li s 73 -1.902659 5 Li s - 131 -1.861749 7 Li s 10 -1.715057 1 Li s - 6 -1.483715 1 Li s 33 -1.285084 2 H s + 14 3.463283 1 Li s 52 2.103364 4 H s + 32 2.032522 2 H s 69 1.988722 5 Li s + 127 1.990254 7 Li s 73 -1.905757 5 Li s + 131 -1.864675 7 Li s 10 -1.715869 1 Li s + 6 -1.484044 1 Li s 33 -1.284761 2 H s - Vector 94 Occ=0.000000D+00 E= 4.520775D-01 + Vector 94 Occ=0.000000D+00 E= 4.520942D-01 MO Center= 1.9D-01, -2.3D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.758460 6 Li s 14 -4.776338 1 Li s - 42 -2.143677 3 H s 149 2.090078 8 H s - 150 -1.904436 8 H s 43 1.875389 3 H s - 26 -1.599467 1 Li dxz 114 1.566070 6 Li dxz - 95 -1.453645 6 Li px 97 -1.416993 6 Li pz + 102 5.763593 6 Li s 14 -4.777634 1 Li s + 42 -2.143894 3 H s 149 2.090305 8 H s + 150 -1.904894 8 H s 43 1.875700 3 H s + 26 -1.599082 1 Li dxz 114 1.565942 6 Li dxz + 95 -1.453173 6 Li px 97 -1.416497 6 Li pz - Vector 95 Occ=0.000000D+00 E= 4.679158D-01 + Vector 95 Occ=0.000000D+00 E= 4.679247D-01 MO Center= 5.3D-02, -9.7D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.762273 2 H s 52 -2.664676 4 H s - 33 -2.374415 2 H s 53 2.278436 4 H s - 67 -2.031878 5 Li py 125 1.995921 7 Li py - 86 1.593912 5 Li dyy 144 -1.564282 7 Li dyy - 65 -1.401865 5 Li s 83 1.395746 5 Li dxx + 32 2.764987 2 H s 52 -2.667107 4 H s + 33 -2.375083 2 H s 53 2.279068 4 H s + 67 -2.031906 5 Li py 125 1.995978 7 Li py + 86 1.594171 5 Li dyy 144 -1.564561 7 Li dyy + 65 -1.401427 5 Li s 83 1.395399 5 Li dxx - Vector 96 Occ=0.000000D+00 E= 4.804133D-01 - MO Center= 1.5D-02, -1.0D+00, -1.0D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.804074D-01 + MO Center= 1.5D-02, -1.0D+00, -9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.683184 4 H s 33 4.615549 2 H s - 52 -3.257903 4 H s 32 -3.228410 2 H s - 69 -2.237301 5 Li s 127 -2.199969 7 Li s - 102 2.035816 6 Li s 98 -1.653462 6 Li s - 29 1.394804 1 Li dzz 24 1.376755 1 Li dxx + 53 4.683241 4 H s 33 4.615485 2 H s + 52 -3.258684 4 H s 32 -3.229353 2 H s + 69 -2.236497 5 Li s 127 -2.199158 7 Li s + 102 2.039993 6 Li s 98 -1.654486 6 Li s + 29 1.394860 1 Li dzz 24 1.376799 1 Li dxx - Vector 97 Occ=0.000000D+00 E= 4.945830D-01 - MO Center= -1.6D-01, -1.1D+00, -1.5D-01, r^2= 9.7D+00 + Vector 97 Occ=0.000000D+00 E= 4.945755D-01 + MO Center= -1.6D-01, -1.1D+00, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.382904 1 Li pz 7 2.330566 1 Li px - 97 1.570997 6 Li pz 95 -1.551208 6 Li px - 66 1.315140 5 Li px 126 -1.313877 7 Li pz - 28 -1.264445 1 Li dyz 25 1.248536 1 Li dxy - 84 -1.059334 5 Li dxy 145 1.050218 7 Li dyz + 9 -2.382513 1 Li pz 7 2.330137 1 Li px + 97 1.571325 6 Li pz 95 -1.551533 6 Li px + 66 1.314843 5 Li px 126 -1.313615 7 Li pz + 28 -1.264310 1 Li dyz 25 1.248375 1 Li dxy + 84 -1.059160 5 Li dxy 145 1.050086 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.197925D-01 + Vector 98 Occ=0.000000D+00 E= 5.197842D-01 MO Center= -2.8D-02, -3.6D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.827003 1 Li s 102 -9.853392 6 Li s - 95 -3.426117 6 Li px 7 -3.387192 1 Li px - 97 -3.356831 6 Li pz 9 -3.317535 1 Li pz - 112 3.038182 6 Li dxx 117 2.996948 6 Li dzz - 24 -2.940268 1 Li dxx 29 -2.898811 1 Li dzz + 14 9.831700 1 Li s 102 -9.857677 6 Li s + 95 -3.426677 6 Li px 7 -3.387772 1 Li px + 97 -3.357345 6 Li pz 9 -3.318055 1 Li pz + 112 3.038462 6 Li dxx 117 2.997206 6 Li dzz + 24 -2.940433 1 Li dxx 29 -2.898953 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.368312D-01 + MO Center= -5.1D-02, -2.5D-02, -5.0D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.176819 5 Li s 131 -3.158137 7 Li s + 33 -2.262789 2 H s 53 2.249088 4 H s + 65 1.784982 5 Li s 123 -1.786048 7 Li s + 32 1.503591 2 H s 52 -1.465079 4 H s + 67 1.278024 5 Li py 125 -1.253258 7 Li py + + Vector 100 Occ=0.000000D+00 E= 6.143805D-01 + MO Center= 5.0D-02, -5.8D-02, 4.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.574051 6 Li s 33 2.465674 2 H s + 53 2.457285 4 H s 6 2.411245 1 Li s + 102 1.985476 6 Li s 98 -1.578088 6 Li s + 112 -1.477362 6 Li dxx 117 -1.475377 6 Li dzz + 131 -1.263158 7 Li s 73 -1.255804 5 Li s + + Vector 101 Occ=0.000000D+00 E= 6.380771D-01 + MO Center= 4.3D-02, 1.4D+00, 5.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.977936 7 Li s 65 1.959679 5 Li s + 73 1.711138 5 Li s 131 -1.685881 7 Li s + 88 -1.185528 5 Li dzz 141 1.180295 7 Li dxx + 86 -1.067795 5 Li dyy 144 1.070297 7 Li dyy + 146 1.063059 7 Li dzz 68 -1.055721 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 7.506673D-01 + MO Center= -3.7D-02, 4.8D-01, -6.1D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.108988 1 Li s 73 -2.561600 5 Li s + 131 -2.506479 7 Li s 6 2.428193 1 Li s + 94 2.204361 6 Li s 8 -2.002458 1 Li py + 102 1.981505 6 Li s 27 -1.862255 1 Li dyy + 126 -1.847730 7 Li pz 66 -1.834712 5 Li px + + Vector 103 Occ=0.000000D+00 E= 7.558192D-01 + MO Center= -6.9D-02, -9.8D-01, -5.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.211977 2 H s 52 -3.127690 4 H s + 123 0.873653 7 Li s 24 0.867327 1 Li dxx + 65 -0.815022 5 Li s 29 -0.731015 1 Li dzz + 7 0.715502 1 Li px 117 0.697282 6 Li dzz + 9 -0.626379 1 Li pz 112 -0.599848 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.829989D-01 + MO Center= 7.8D-02, -9.9D-01, 5.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.859901 6 Li dxx 117 -0.849681 6 Li dzz + 24 0.818440 1 Li dxx 7 0.791060 1 Li px + 29 -0.777305 1 Li dzz 9 -0.759795 1 Li pz + 97 0.718253 6 Li pz 95 -0.693552 6 Li px + 37 -0.660719 2 H px 59 0.658457 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.937966D-01 + MO Center= 1.0D-02, -9.7D-01, 2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.846677 1 Li s 102 -3.274670 6 Li s + 94 1.974713 6 Li s 7 -1.416649 1 Li px + 9 -1.408817 1 Li pz 95 -1.148799 6 Li px + 97 -1.128349 6 Li pz 6 -0.921506 1 Li s + 10 0.832104 1 Li s 150 0.824963 8 H s + + Vector 106 Occ=0.000000D+00 E= 8.369127D-01 + MO Center= 8.6D-02, 1.9D+00, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.942419 1 Li s 73 -1.449947 5 Li s + 131 -1.427318 7 Li s 123 -1.389942 7 Li s + 65 -1.362361 5 Li s 149 -1.235337 8 H s + 42 -1.116854 3 H s 7 -1.016378 1 Li px + 9 -1.015929 1 Li pz 148 0.974741 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.448263D-01 + MO Center= 7.8D-02, 2.0D+00, 9.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 -0.801591 8 H px 156 0.803175 8 H pz + 47 0.795822 3 H px 49 -0.795246 3 H pz + 97 0.512882 6 Li pz 95 -0.501295 6 Li px + 7 0.492165 1 Li px 9 -0.473818 1 Li pz + 66 0.424515 5 Li px 126 -0.398737 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.599597D-01 + MO Center= 8.3D-02, 1.8D+00, 9.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.745353 6 Li s 14 -1.285188 1 Li s + 48 1.142360 3 H py 95 1.110358 6 Li px + 97 1.086300 6 Li pz 10 1.071227 1 Li s + 6 1.036330 1 Li s 42 -0.937753 3 H s + 155 -0.935019 8 H py 7 0.828768 1 Li px + + Vector 109 Occ=0.000000D+00 E= 8.742684D-01 + MO Center= -1.3D-01, -5.6D-01, 1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.465662 2 H s 52 -3.195633 4 H s + 123 -2.774987 7 Li s 65 2.532939 5 Li s + 125 1.230024 7 Li py 67 -1.178294 5 Li py + 142 1.060199 7 Li dxy 87 -1.023446 5 Li dyz + 145 -0.962686 7 Li dyz 33 -0.945363 2 H s + + Vector 110 Occ=0.000000D+00 E= 8.840942D-01 + MO Center= 1.1D-01, -2.4D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.195788 4 H s 32 2.876311 2 H s + 65 -2.492615 5 Li s 123 -2.221775 7 Li s + 95 0.844072 6 Li px 83 0.834474 5 Li dxx + 97 0.837107 6 Li pz 58 0.800573 4 H py + 88 0.803941 5 Li dzz 146 0.754666 7 Li dzz + + Vector 111 Occ=0.000000D+00 E= 8.951310D-01 + MO Center= -4.8D-04, -7.0D-01, -2.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.471202 5 Li s 123 1.428705 7 Li s + 32 1.140500 2 H s 33 -1.125409 2 H s + 53 -1.099559 4 H s 52 1.061746 4 H s + 94 -0.773728 6 Li s 59 0.610701 4 H pz + 37 0.602615 2 H px 39 -0.584369 2 H pz + + Vector 112 Occ=0.000000D+00 E= 1.138021D+00 + MO Center= -4.5D-02, 1.6D-01, -4.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.915755 5 Li dxy 139 -0.898563 7 Li dyz + 136 -0.840145 7 Li dxy 81 0.826895 5 Li dyz + 84 -0.665732 5 Li dxy 65 -0.656774 5 Li s + 145 0.650865 7 Li dyz 142 0.634625 7 Li dxy + 87 -0.625428 5 Li dyz 123 0.627415 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147453D+00 + MO Center= -1.5D-01, -9.0D-02, -1.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.019213 1 Li s 98 -1.632698 6 Li s + 78 0.904187 5 Li dxy 139 0.906398 7 Li dyz + 123 -0.712651 7 Li s 81 0.708563 5 Li dyz + 136 0.689448 7 Li dxy 145 -0.680338 7 Li dyz + 65 -0.670485 5 Li s 84 -0.657554 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.149569D+00 + MO Center= -1.7D-01, 2.9D-01, -1.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.274013 5 Li s 123 -1.195420 7 Li s + 69 0.874004 5 Li s 77 -0.853526 5 Li dxx + 127 -0.841743 7 Li s 140 0.838650 7 Li dzz + 131 0.619871 7 Li s 73 -0.613827 5 Li s + 84 0.615188 5 Li dxy 25 -0.608511 1 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.158272D+00 + MO Center= -2.2D-01, -2.8D-01, -2.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.361060 1 Li s 102 -1.754011 6 Li s + 33 -1.453559 2 H s 131 1.448762 7 Li s + 73 1.437207 5 Li s 53 -1.429492 4 H s + 98 1.349763 6 Li s 14 -1.216677 1 Li s + 127 -0.836899 7 Li s 69 -0.807699 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.162137D+00 + MO Center= -5.2D-02, 2.8D-01, 1.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.305037 5 Li s 123 -1.288505 7 Li s + 69 0.894194 5 Li s 135 0.871908 7 Li dxx + 82 -0.865373 5 Li dzz 127 -0.848445 7 Li s + 73 -0.706238 5 Li s 139 0.661885 7 Li dyz + 131 0.649392 7 Li s 78 -0.638634 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.172204D+00 + MO Center= -1.7D-01, 1.4D-02, -2.0D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.346826 7 Li s 65 2.303737 5 Li s + 33 1.460418 2 H s 53 -1.401204 4 H s + 73 -1.203564 5 Li s 131 1.152302 7 Li s + 127 -1.134494 7 Li s 69 1.103620 5 Li s + 137 -1.007887 7 Li dxz 79 0.964475 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.176484D+00 + MO Center= 1.9D-01, 2.4D-01, -5.0D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.507429 6 Li s 14 -1.179659 1 Li s + 131 0.871123 7 Li s 53 -0.844285 4 H s + 73 0.811970 5 Li s 33 -0.744754 2 H s + 78 0.701206 5 Li dxy 79 0.692377 5 Li dxz + 139 0.675686 7 Li dyz 137 0.600298 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.178220D+00 + MO Center= -5.8D-02, 1.1D-01, -4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.234616 6 Li s 69 -0.978631 5 Li s + 127 -0.978707 7 Li s 137 -0.955514 7 Li dxz + 79 -0.927705 5 Li dxz 143 0.622483 7 Li dxz + 85 0.600503 5 Li dxz 10 0.564832 1 Li s + 14 -0.566334 1 Li s 96 0.440680 6 Li py + + Vector 120 Occ=0.000000D+00 E= 1.204427D+00 + MO Center= -6.7D-01, -1.1D+00, -6.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.601446 6 Li s 98 1.765946 6 Li s + 65 -1.651763 5 Li s 123 -1.647729 7 Li s + 6 -1.433059 1 Li s 127 -1.369717 7 Li s + 69 -1.359609 5 Li s 115 -0.995655 6 Li dyy + 27 0.959023 1 Li dyy 20 0.948544 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.206859D+00 + MO Center= -4.3D-01, -8.6D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.162922 1 Li dyz 6 1.154029 1 Li s + 33 1.047660 2 H s 123 -0.942608 7 Li s + 28 0.867076 1 Li dyz 65 -0.867012 5 Li s + 127 -0.850834 7 Li s 10 0.829045 1 Li s + 69 -0.779580 5 Li s 94 -0.676242 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.207422D+00 + MO Center= 1.2D-01, -8.8D-01, 1.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.673304 1 Li s 65 -1.624812 5 Li s + 123 -1.590871 7 Li s 69 -1.436177 5 Li s + 127 -1.416828 7 Li s 10 1.270746 1 Li s + 53 1.158076 4 H s 19 -1.050881 1 Li dxy + 94 -0.772145 6 Li s 25 0.761825 1 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.210135D+00 + MO Center= 6.3D-01, -6.4D-01, 5.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.998923 6 Li dyz 107 0.953372 6 Li dxy + 53 -0.863955 4 H s 33 0.790561 2 H s + 116 0.747514 6 Li dyz 113 -0.713218 6 Li dxy + 79 -0.617264 5 Li dxz 137 0.620005 7 Li dxz + 81 0.555309 5 Li dyz 136 -0.518087 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.225446D+00 + MO Center= 5.9D-02, -1.2D+00, 4.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.408305 1 Li s 94 -1.653813 6 Li s + 10 1.636331 1 Li s 14 -1.459332 1 Li s + 98 -1.399605 6 Li s 102 1.279298 6 Li s + 108 1.247397 6 Li dxz 114 -1.242597 6 Li dxz + 26 1.170853 1 Li dxz 20 -1.064652 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.233638D+00 + MO Center= -4.9D-02, -6.1D-01, -5.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.153536 8 H s 41 1.136734 3 H s + 94 -0.851799 6 Li s 14 -0.836517 1 Li s + 19 -0.825751 1 Li dxy 22 -0.803939 1 Li dyz + 102 0.777626 6 Li s 107 -0.760542 6 Li dxy + 110 -0.749180 6 Li dyz 98 -0.722174 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.244116D+00 + MO Center= 1.8D-01, -6.2D-01, 1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.146107 7 Li s 65 2.128171 5 Li s + 94 1.818782 6 Li s 32 1.295823 2 H s + 52 1.290100 4 H s 115 -0.968025 6 Li dyy + 144 -0.900070 7 Li dyy 86 -0.888390 5 Li dyy + 112 -0.870197 6 Li dxx 117 -0.871870 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.307539D+00 + MO Center= 3.4D-01, -6.6D-01, 3.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.990696 5 Li s 123 -2.901991 7 Li s + 83 -1.280936 5 Li dxx 146 1.259908 7 Li dzz + 88 -1.202285 5 Li dzz 141 1.181464 7 Li dxx + 86 -1.148917 5 Li dyy 144 1.120272 7 Li dyy + 80 -0.800376 5 Li dyy 110 0.798360 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.323989D+00 + MO Center= -6.9D-02, -1.1D+00, -6.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.960623 7 Li s 65 2.829515 5 Li s + 20 1.300492 1 Li dxz 6 1.213412 1 Li s + 108 1.170616 6 Li dxz 10 -1.035371 1 Li s + 94 0.979287 6 Li s 98 -0.918956 6 Li s + 102 0.917584 6 Li s 131 -0.909784 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.327711D+00 + MO Center= 5.6D-02, 2.0D+00, 9.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.352417 3 H s 148 -5.345582 8 H s + 154 2.580341 8 H px 47 2.562678 3 H px + 49 2.519928 3 H pz 156 2.525954 8 H pz + 14 2.069224 1 Li s 102 -2.016718 6 Li s + 6 -1.736016 1 Li s 42 1.641965 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.328544D+00 + MO Center= -7.0D-01, -8.5D-01, -7.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.992179 7 Li s 65 1.856677 5 Li s + 41 -1.221065 3 H s 148 1.223319 8 H s + 141 0.833631 7 Li dxx 88 -0.789842 5 Li dzz + 146 0.770830 7 Li dzz 18 -0.757491 1 Li dxx + 144 0.749920 7 Li dyy 19 -0.689562 1 Li dxy + + Vector 131 Occ=0.000000D+00 E= 1.351420D+00 + MO Center= 3.9D-01, -1.0D+00, 4.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.762264 6 Li dzz 106 0.757087 6 Li dxx + 33 0.664533 2 H s 73 -0.658744 5 Li s + 131 0.661929 7 Li s 53 -0.652614 4 H s + 37 -0.405109 2 H px 59 0.400210 4 H pz + 138 -0.401397 7 Li dyy 80 0.383491 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.357487D+00 + MO Center= 2.0D-02, -4.6D-01, -2.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.337489 1 Li s 65 1.563656 5 Li s + 94 1.513785 6 Li s 123 1.517614 7 Li s + 14 -1.237657 1 Li s 73 1.119938 5 Li s + 131 1.101284 7 Li s 88 -1.085071 5 Li dzz + 141 -1.046128 7 Li dxx 83 -1.028951 5 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.496263D+00 + MO Center= -3.0D-01, -3.6D-01, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.393558 1 Li s 65 11.620083 5 Li s + 123 11.615866 7 Li s 94 7.622949 6 Li s + 24 -4.352697 1 Li dxx 29 -4.351734 1 Li dzz + 27 -4.274487 1 Li dyy 86 -3.882324 5 Li dyy + 144 -3.878297 7 Li dyy 88 -3.831145 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.537813D+00 + MO Center= -7.4D-02, 5.7D-01, -5.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.622730 5 Li s 123 -16.691866 7 Li s + 86 -5.566386 5 Li dyy 144 5.583675 7 Li dyy + 146 5.547419 7 Li dzz 83 -5.514487 5 Li dxx + 88 -5.518699 5 Li dzz 141 5.536222 7 Li dxx + 61 -2.850816 5 Li s 119 2.862627 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.576449D+00 + MO Center= -7.9D-01, -8.9D-01, -8.0D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.931342 1 Li s 65 -8.543574 5 Li s + 123 -8.400520 7 Li s 24 -7.211314 1 Li dxx + 29 -7.202506 1 Li dzz 27 -6.903099 1 Li dyy + 94 -6.221783 6 Li s 2 -3.508640 1 Li s + 21 -3.429412 1 Li dyy 18 -3.329718 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.590360D+00 + MO Center= 1.0D+00, -1.1D+00, 9.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 22.068759 6 Li s 112 -7.723472 6 Li dxx + 117 -7.713649 6 Li dzz 115 -7.501474 6 Li dyy + 65 -7.373513 5 Li s 123 -7.380508 7 Li s + 90 -3.835089 6 Li s 109 -3.748661 6 Li dyy + 106 -3.625312 6 Li dxx 111 -3.630047 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.215352D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.072668 3 H s 148 -4.069232 8 H s + 102 3.119687 6 Li s 14 -2.747677 1 Li s + 42 -2.077701 3 H s 149 2.045422 8 H s + 43 1.681304 3 H s 150 -1.619224 8 H s + 40 -1.137343 3 H s 147 1.142170 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.286532D+00 + MO Center= 1.0D-01, 2.4D+00, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.125353 1 Li s 73 -1.851897 5 Li s + 131 -1.846471 7 Li s 148 1.553019 8 H s + 41 1.534206 3 H s 102 1.409387 6 Li s + 42 -1.298118 3 H s 149 -1.228246 8 H s + 40 -1.119273 3 H s 147 -1.111325 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.402188D+00 + MO Center= 3.6D-02, -1.2D+00, -4.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.047838 4 H s 32 2.968110 2 H s + 51 2.008641 4 H s 31 -1.944463 2 H s + 53 1.401172 4 H s 33 -1.327787 2 H s + 50 -1.180122 4 H s 30 1.142174 2 H s + 131 -0.663529 7 Li s 73 0.645052 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.408729D+00 + MO Center= -3.6D-02, -1.1D+00, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.727118 2 H s 52 2.622861 4 H s + 33 -2.077413 2 H s 53 -2.033794 4 H s + 31 -2.009158 2 H s 51 -1.944246 4 H s + 30 1.181709 2 H s 50 1.143916 4 H s + 6 0.721952 1 Li s 94 0.721210 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.192185D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.661566 8 H s 41 0.645240 3 H s + 123 0.571843 7 Li s 65 0.568549 5 Li s + 44 0.519851 3 H px 46 0.513469 3 H pz + 151 -0.505510 8 H px 153 -0.497720 8 H pz + 69 -0.467425 5 Li s 127 -0.466472 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.345942D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.673284 5 Li s 123 -0.663361 7 Li s + 153 0.618209 8 H pz 46 0.615020 3 H pz + 44 -0.607052 3 H px 151 -0.609409 8 H px + 49 -0.375736 3 H pz 156 -0.372932 8 H pz + 47 0.370942 3 H px 154 0.367431 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.415064D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.251340 5 Li s 123 1.247412 7 Li s + 45 0.850538 3 H py 152 0.852424 8 H py + 14 -0.839022 1 Li s 88 -0.699724 5 Li dzz + 141 -0.689440 7 Li dxx 146 -0.686497 7 Li dzz + 83 -0.679814 5 Li dxx 42 0.635549 3 H s + + Vector 144 Occ=0.000000D+00 E= 3.785722D+00 + MO Center= -2.3D-03, -1.0D+00, -5.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.422632 2 H s 52 -1.417705 4 H s + 65 0.692530 5 Li s 123 -0.685191 7 Li s + 35 -0.658121 2 H py 55 0.650454 4 H py + 38 0.500178 2 H py 58 -0.495274 4 H py + 56 0.448235 4 H pz 34 -0.439691 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.797576D+00 + MO Center= 1.0D-01, 2.2D+00, 1.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.628901 3 H pz 153 0.630263 8 H pz + 44 0.620243 3 H px 151 -0.621845 8 H px + 49 0.478922 3 H pz 156 -0.479960 8 H pz + 47 -0.472573 3 H px 154 0.473470 8 H px + 32 -0.254469 2 H s 52 0.250684 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.801164D+00 + MO Center= 6.0D-02, 1.0D+00, 5.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.444650 6 Li s 6 -0.804378 1 Li s + 45 -0.736813 3 H py 152 0.679844 8 H py + 10 0.657675 1 Li s 48 0.566378 3 H py + 102 -0.536766 6 Li s 14 0.520284 1 Li s + 155 -0.514631 8 H py 98 -0.490959 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.832705D+00 + MO Center= 5.4D-02, -2.9D-01, 3.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.147600 5 Li s 123 -1.143326 7 Li s + 52 1.120995 4 H s 32 1.114914 2 H s + 102 0.936331 6 Li s 6 -0.890074 1 Li s + 35 -0.709356 2 H py 55 -0.711622 4 H py + 14 -0.596524 1 Li s 95 0.576628 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.837850D+00 + MO Center= -5.8D-03, -6.4D-01, -2.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.631809 1 Li s 102 -1.316822 6 Li s + 7 -0.739078 1 Li px 9 -0.719946 1 Li pz + 65 -0.715711 5 Li s 123 -0.717737 7 Li s + 32 0.711630 2 H s 52 0.712621 4 H s + 6 -0.703213 1 Li s 54 0.632528 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.867649D+00 + MO Center= -1.9D-02, -1.1D+00, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.803448 2 H pz 54 -0.798915 4 H px + 39 -0.625793 2 H pz 57 0.622206 4 H px + 9 -0.438339 1 Li pz 7 0.420104 1 Li px + 34 0.385205 2 H px 56 -0.356141 4 H pz + 37 -0.299316 2 H px 29 -0.278458 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.901742D+00 + MO Center= 3.2D-03, -1.2D+00, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.686433 4 H pz 34 0.681673 2 H px + 55 0.601588 4 H py 35 -0.592193 2 H py + 59 0.562500 4 H pz 37 -0.558357 2 H px + 58 -0.526801 4 H py 38 0.518264 2 H py + 73 -0.454542 5 Li s 131 0.455210 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.968983D+00 + MO Center= 1.4D-03, -1.2D+00, 5.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.913921 6 Li s 6 0.795423 1 Li s + 56 0.635083 4 H pz 34 0.629006 2 H px + 36 -0.580527 2 H pz 59 -0.571432 4 H pz + 37 -0.565820 2 H px 54 -0.562460 4 H px + 39 0.522836 2 H pz 57 0.506925 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.320106D+00 + MO Center= -1.2D-01, 5.1D-01, -4.9D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.310683 7 Li s 65 3.211234 5 Li s + 118 1.171812 7 Li s 60 -1.135296 5 Li s + 119 -0.927629 7 Li s 61 0.898160 5 Li s + 144 0.856824 7 Li dyy 141 0.850821 7 Li dxx + 146 0.852011 7 Li dzz 73 0.831647 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.330071D+00 + MO Center= 9.3D-03, 4.2D-01, -9.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.096442 5 Li s 123 2.996903 7 Li s + 60 -1.145513 5 Li s 118 -1.109705 7 Li s + 61 0.930829 5 Li s 119 0.902144 7 Li s + 6 -0.782608 1 Li s 86 -0.772885 5 Li dyy + 144 -0.748196 7 Li dyy 88 -0.737228 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.349382D+00 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.389208 1 Li s 94 -3.208341 6 Li s + 1 -1.166618 1 Li s 89 1.045625 6 Li s + 2 0.909794 1 Li s 27 -0.888897 1 Li dyy + 24 -0.876858 1 Li dxx 29 -0.878093 1 Li dzz + 112 0.826021 6 Li dxx 115 0.825627 6 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.399103D+00 + MO Center= 6.5D-02, -1.4D+00, 5.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.150301 6 Li s 6 2.833108 1 Li s + 89 -1.169277 6 Li s 1 -1.079586 1 Li s + 90 0.948397 6 Li s 2 0.888867 1 Li s + 112 -0.844819 6 Li dxx 117 -0.844820 6 Li dzz + 115 -0.803958 6 Li dyy 106 -0.757758 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 4.699001D+00 + MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.297608 6 Li s 14 1.235621 1 Li s + 148 -1.228538 8 H s 41 1.221478 3 H s + 42 1.056830 3 H s 149 -1.048399 8 H s + 47 0.926324 3 H px 154 0.927770 8 H px + 49 0.913398 3 H pz 156 0.915124 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.790140D+00 + Vector 1 Occ=1.000000D+00 E=-1.790143D+00 MO Center= -1.8D+00, 5.0D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587146 7 Li s 119 0.436751 7 Li s + 118 0.587147 7 Li s 119 0.436751 7 Li s + 123 0.080526 7 Li s 146 -0.034658 7 Li dzz + 141 -0.034481 7 Li dxx 144 -0.034642 7 Li dyy + 73 0.032530 5 Li s 127 0.025406 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789889D+00 + Vector 2 Occ=1.000000D+00 E=-1.789891D+00 MO Center= 1.7D+00, 5.2D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587142 5 Li s 61 0.436745 5 Li s + 60 0.587142 5 Li s 61 0.436744 5 Li s + 65 0.080509 5 Li s 83 -0.034619 5 Li dxx + 86 -0.034694 5 Li dyy 88 -0.034539 5 Li dzz + 131 0.032480 7 Li s 69 0.025449 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.760324D+00 + Vector 3 Occ=1.000000D+00 E=-1.760314D+00 MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587043 6 Li s 90 0.434352 6 Li s + 89 0.587043 6 Li s 90 0.434351 6 Li s + 94 0.099965 6 Li s 112 -0.042605 6 Li dxx + 117 -0.042565 6 Li dzz 115 -0.041080 6 Li dyy + 98 0.029113 6 Li s 102 -0.026743 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758223D+00 + Vector 4 Occ=1.000000D+00 E=-1.758220D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587123 1 Li s 2 0.433936 1 Li s + 1 0.587122 1 Li s 2 0.433935 1 Li s + 6 0.101521 1 Li s 24 -0.044029 1 Li dxx + 29 -0.044006 1 Li dzz 27 -0.042353 1 Li dyy + 10 0.030328 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.015023D-01 + Vector 5 Occ=1.000000D+00 E=-4.015281D-01 MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246201 3 H s 148 0.243351 8 H s - 149 0.197003 8 H s 42 0.193969 3 H s - 40 0.179363 3 H s 147 0.178966 8 H s + 41 0.246203 3 H s 148 0.243349 8 H s + 149 0.196991 8 H s 42 0.193948 3 H s + 40 0.179365 3 H s 147 0.178967 8 H s + 14 -0.106144 1 Li s 73 0.096290 5 Li s + 131 0.095813 7 Li s 102 -0.078860 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.886606D-01 + Vector 6 Occ=1.000000D+00 E=-2.886551D-01 MO Center= -3.7D-03, -1.1D+00, -6.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.267150 2 H s 52 0.265974 4 H s - 94 0.177879 6 Li s 6 0.176066 1 Li s - 31 0.174605 2 H s 51 0.174139 4 H s + 32 0.267143 2 H s 52 0.265957 4 H s + 94 0.177868 6 Li s 6 0.176059 1 Li s + 31 0.174606 2 H s 51 0.174137 4 H s + 65 0.133431 5 Li s 123 0.133322 7 Li s + 33 -0.124695 2 H s 53 -0.124622 4 H s - Vector 7 Occ=1.000000D+00 E=-2.546672D-01 + Vector 7 Occ=1.000000D+00 E=-2.546578D-01 MO Center= 4.6D-03, -1.1D+00, -7.5D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.311446 2 H s 52 -0.311527 4 H s - 31 0.197266 2 H s 51 -0.197621 4 H s - 65 -0.161262 5 Li s 123 0.160897 7 Li s + 32 0.311453 2 H s 52 -0.311535 4 H s + 31 0.197261 2 H s 51 -0.197620 4 H s + 65 -0.161271 5 Li s 123 0.160903 7 Li s + 30 0.127980 2 H s 50 -0.128247 4 H s + 61 0.062479 5 Li s 119 -0.062292 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.617314D-01 + Vector 8 Occ=0.000000D+00 E=-1.617334D-01 MO Center= -8.3D-01, 1.4D+00, 7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.546325 7 Li s 69 -0.402961 5 Li s - 123 0.389977 7 Li s 65 -0.274128 5 Li s - 131 0.208616 7 Li s 73 -0.202667 5 Li s - 125 0.182103 7 Li py + 127 0.546252 7 Li s 69 -0.402739 5 Li s + 123 0.390045 7 Li s 65 -0.274026 5 Li s + 131 0.211169 7 Li s 73 -0.204610 5 Li s + 125 0.182148 7 Li py 67 -0.141696 5 Li py + 124 -0.137947 7 Li px 126 0.131600 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.612477D-01 + Vector 9 Occ=0.000000D+00 E=-1.612483D-01 MO Center= 7.2D-01, 1.3D+00, -8.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.501258 5 Li s 65 0.392310 5 Li s - 127 0.337324 7 Li s 123 0.278701 7 Li s + 69 0.501133 5 Li s 65 0.392357 5 Li s + 127 0.336995 7 Li s 123 0.278579 7 Li s + 67 0.149272 5 Li py 68 -0.135807 5 Li pz + 66 0.123472 5 Li px 61 -0.114403 5 Li s + 124 -0.094163 7 Li px 87 -0.093341 5 Li dyz - Vector 10 Occ=0.000000D+00 E=-1.430371D-01 + Vector 10 Occ=0.000000D+00 E=-1.430372D-01 MO Center= 3.5D-01, -8.5D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.431806 6 Li s 102 0.386580 6 Li s - 43 -0.348462 3 H s 150 0.335798 8 H s - 14 -0.310215 1 Li s 94 0.272875 6 Li s - 10 -0.267829 1 Li s 6 -0.253673 1 Li s + 98 0.431148 6 Li s 102 0.390845 6 Li s + 43 -0.348619 3 H s 150 0.335910 8 H s + 14 -0.313694 1 Li s 94 0.272833 6 Li s + 10 -0.267609 1 Li s 6 -0.253720 1 Li s + 90 -0.093336 6 Li s 128 0.088596 7 Li px - Vector 11 Occ=0.000000D+00 E=-1.321153D-01 + Vector 11 Occ=0.000000D+00 E=-1.321145D-01 MO Center= -2.6D-01, -2.4D+00, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.518160 6 Li s 33 -0.478471 2 H s - 53 -0.477673 4 H s 10 0.466969 1 Li s - 14 0.324042 1 Li s 102 0.244062 6 Li s - 6 0.225774 1 Li s 73 -0.218760 5 Li s - 131 -0.217465 7 Li s 94 0.170677 6 Li s + 98 0.517513 6 Li s 33 -0.478588 2 H s + 53 -0.477781 4 H s 10 0.466122 1 Li s + 14 0.326899 1 Li s 102 0.246904 6 Li s + 6 0.225833 1 Li s 73 -0.221838 5 Li s + 131 -0.220559 7 Li s 94 0.170846 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.075791D-01 + Vector 12 Occ=0.000000D+00 E=-1.075772D-01 MO Center= 1.5D-01, 1.1D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.283453 3 H s 150 -1.243054 8 H s - 10 -0.968825 1 Li s 98 0.915360 6 Li s - 100 -0.244004 6 Li py 128 -0.240392 7 Li px - 72 -0.218913 5 Li pz 130 -0.188993 7 Li pz - 70 -0.177823 5 Li px + 43 1.283557 3 H s 150 -1.243400 8 H s + 10 -0.968794 1 Li s 98 0.914963 6 Li s + 100 -0.244634 6 Li py 128 -0.240339 7 Li px + 72 -0.218813 5 Li pz 130 -0.189416 7 Li pz + 70 -0.178202 5 Li px 12 0.136432 1 Li py - Vector 13 Occ=0.000000D+00 E=-1.065725D-01 - MO Center= 4.7D-02, 1.4D-01, -1.2D-02, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.065692D-01 + MO Center= 4.7D-02, 1.4D-01, -1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.394178 5 Li pz 128 -0.378273 7 Li px - 130 -0.295368 7 Li pz 70 0.292920 5 Li px - 73 0.191242 5 Li s 131 -0.184088 7 Li s + 72 0.394338 5 Li pz 128 -0.378718 7 Li px + 130 -0.295343 7 Li pz 70 0.293428 5 Li px + 73 0.192136 5 Li s 131 -0.185168 7 Li s + 53 -0.131706 4 H s 69 0.129568 5 Li s + 99 0.128530 6 Li px 33 0.126572 2 H s - Vector 14 Occ=0.000000D+00 E=-1.063260D-01 + Vector 14 Occ=0.000000D+00 E=-1.063147D-01 MO Center= -1.1D-01, -8.9D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.386888 1 Li s 100 -0.296733 6 Li py - 70 0.267932 5 Li px 98 -0.256255 6 Li s - 130 0.252515 7 Li pz 12 -0.228981 1 Li py - 150 0.230099 8 H s 13 0.174764 1 Li pz - 11 0.171573 1 Li px 128 -0.166328 7 Li px + 14 0.388173 1 Li s 100 -0.298182 6 Li py + 70 0.267512 5 Li px 98 -0.255670 6 Li s + 130 0.252641 7 Li pz 12 -0.230147 1 Li py + 150 0.229194 8 H s 13 0.174931 1 Li pz + 11 0.171910 1 Li px 128 -0.166032 7 Li px - Vector 15 Occ=0.000000D+00 E=-9.640934D-02 + Vector 15 Occ=0.000000D+00 E=-9.639533D-02 MO Center= -1.1D-02, -5.4D-01, 4.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.543748 2 H s 53 -0.533308 4 H s - 129 0.529495 7 Li py 71 -0.513624 5 Li py - 73 0.411569 5 Li s 131 -0.403566 7 Li s - 72 -0.358804 5 Li pz 128 0.352348 7 Li px - 130 -0.352675 7 Li pz 70 0.349559 5 Li px + 33 0.545657 2 H s 53 -0.535157 4 H s + 129 0.530659 7 Li py 71 -0.514709 5 Li py + 73 0.437254 5 Li s 131 -0.428686 7 Li s + 72 -0.359267 5 Li pz 128 0.352840 7 Li px + 130 -0.353225 7 Li pz 70 0.350089 5 Li px - Vector 16 Occ=0.000000D+00 E=-9.356424D-02 - MO Center= 3.6D-02, 1.1D+00, -2.5D-02, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-9.355212D-02 + MO Center= 3.6D-02, 1.1D+00, -2.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.854160 1 Li s 131 -0.749700 7 Li s - 73 -0.741932 5 Li s 71 -0.594321 5 Li py - 129 -0.586092 7 Li py 53 -0.525506 4 H s - 33 -0.516661 2 H s 127 0.454819 7 Li s - 69 0.446384 5 Li s 102 0.439484 6 Li s + 14 0.852848 1 Li s 131 -0.752006 7 Li s + 73 -0.743318 5 Li s 71 -0.595724 5 Li py + 129 -0.587433 7 Li py 53 -0.526773 4 H s + 33 -0.517850 2 H s 127 0.453570 7 Li s + 69 0.445066 5 Li s 102 0.444875 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.787491D-02 + Vector 17 Occ=0.000000D+00 E=-7.782416D-02 MO Center= 1.0D-01, 1.8D+00, 1.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.694619 1 Li s 73 -4.225837 5 Li s - 131 -4.230616 7 Li s 102 2.690025 6 Li s - 10 0.874494 1 Li s 98 0.717644 6 Li s - 134 0.678780 7 Li pz 74 0.663322 5 Li px - 76 -0.638688 5 Li pz 132 -0.632475 7 Li px + 14 4.682593 1 Li s 73 -4.209484 5 Li s + 131 -4.214410 7 Li s 102 2.671717 6 Li s + 10 0.874952 1 Li s 98 0.719673 6 Li s + 134 0.678918 7 Li pz 74 0.663419 5 Li px + 76 -0.638717 5 Li pz 132 -0.632618 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.106626D-02 - MO Center= 3.1D-02, -9.3D-01, 2.2D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.101760D-02 + MO Center= 2.9D-02, -9.1D-01, 2.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.821731 5 Li s 131 -1.790865 7 Li s - 33 0.629690 2 H s 53 -0.627267 4 H s - 101 -0.552689 6 Li pz 76 0.545619 5 Li pz - 99 0.546845 6 Li px 132 -0.530190 7 Li px - 134 0.528840 7 Li pz 74 -0.522525 5 Li px + 73 1.888081 5 Li s 131 -1.856833 7 Li s + 33 0.639393 2 H s 53 -0.636911 4 H s + 101 -0.557068 6 Li pz 76 0.549605 5 Li pz + 99 0.551186 6 Li px 132 -0.534222 7 Li px + 134 0.531099 7 Li pz 74 -0.524784 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.708708D-02 - MO Center= 1.8D-01, 5.3D-01, 1.8D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-6.703306D-02 + MO Center= 1.7D-01, 5.6D-01, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.703890 1 Li s 102 -3.680639 6 Li s - 150 -2.818677 8 H s 43 2.508495 3 H s - 98 -1.403847 6 Li s 10 1.089601 1 Li s - 104 -0.852383 6 Li py 16 0.846628 1 Li py - 128 0.844845 7 Li px 72 0.826437 5 Li pz + 14 3.600393 1 Li s 102 -3.580834 6 Li s + 150 -2.841831 8 H s 43 2.534107 3 H s + 98 -1.410923 6 Li s 10 1.091371 1 Li s + 128 0.847196 7 Li px 16 0.825139 1 Li py + 72 0.828640 5 Li pz 104 -0.825462 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.299813D-02 - MO Center= -2.5D-04, -3.2D+00, -2.1D-02, r^2= 2.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.278791D-02 + MO Center= 7.2D-03, -3.1D+00, -1.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.045827 6 Li s 73 -2.358926 5 Li s - 131 -2.343095 7 Li s 14 1.889326 1 Li s - 33 -1.482533 2 H s 53 -1.478265 4 H s - 43 -0.763396 3 H s 127 0.618536 7 Li s - 69 0.615354 5 Li s 103 -0.601053 6 Li px + 102 4.269209 6 Li s 73 -2.594228 5 Li s + 131 -2.574799 7 Li s 14 2.136557 1 Li s + 33 -1.518740 2 H s 53 -1.514264 4 H s + 43 -0.769480 3 H s 69 0.639719 5 Li s + 127 0.642911 7 Li s 103 -0.628754 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.111513D-02 - MO Center= -6.5D-02, -4.1D-01, -7.0D-02, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.100819D-02 + MO Center= -8.1D-02, -4.3D-01, -8.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.263522 6 Li s 14 -5.490081 1 Li s - 43 -2.370376 3 H s 150 2.378069 8 H s - 103 -1.010472 6 Li px 105 -0.996861 6 Li pz - 15 -0.952452 1 Li px 73 -0.943612 5 Li s - 131 -0.937450 7 Li s 17 -0.931925 1 Li pz + 102 7.507547 6 Li s 14 -5.793026 1 Li s + 43 -2.365769 3 H s 150 2.374242 8 H s + 103 -1.059824 6 Li px 105 -1.046205 6 Li pz + 15 -1.004662 1 Li px 17 -0.982985 1 Li pz + 73 -0.917425 5 Li s 131 -0.909985 7 Li s - Vector 22 Occ=0.000000D+00 E=-5.967063D-02 - MO Center= 8.7D-01, 4.5D-01, 8.8D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.949201D-02 + MO Center= 8.4D-01, 1.4D-01, 8.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.451122 5 Li s 131 -1.449496 7 Li s - 105 1.128903 6 Li pz 103 -1.116976 6 Li px - 101 0.964608 6 Li pz 99 -0.953250 6 Li px - 17 -0.771405 1 Li pz 15 0.755690 1 Li px - 13 -0.712850 1 Li pz 11 0.702606 1 Li px + 73 1.660710 5 Li s 131 -1.665067 7 Li s + 105 1.182109 6 Li pz 103 -1.169952 6 Li px + 101 1.021294 6 Li pz 99 -1.009086 6 Li px + 17 -0.789598 1 Li pz 13 -0.771439 1 Li pz + 15 0.773659 1 Li px 11 0.760655 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.768713D-02 - MO Center= -8.7D-01, 1.1D+00, -7.7D-01, r^2= 4.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.738880D-02 + MO Center= -8.3D-01, 1.3D+00, -7.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.959328 1 Li px 17 -0.958183 1 Li pz - 11 0.804752 1 Li px 13 -0.808116 1 Li pz - 73 -0.783871 5 Li s 105 0.711574 6 Li pz - 131 0.702534 7 Li s 103 -0.691168 6 Li px - 128 -0.669835 7 Li px 72 0.658908 5 Li pz + 73 1.383446 5 Li s 131 -1.306819 7 Li s + 15 -0.933505 1 Li px 17 0.932266 1 Li pz + 11 -0.764609 1 Li px 13 0.766658 1 Li pz + 128 0.641083 7 Li px 72 -0.630155 5 Li pz + 105 -0.552432 6 Li pz 103 0.534085 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.601509D-02 - MO Center= 6.0D-01, -2.6D-01, 5.9D-01, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.586364D-02 + MO Center= 5.5D-01, -2.4D-01, 5.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.195627 1 Li s 102 -3.523384 6 Li s - 150 -1.783877 8 H s 43 1.657270 3 H s - 10 1.394137 1 Li s 131 -1.282119 7 Li s - 73 -1.270661 5 Li s 15 1.183387 1 Li px - 17 1.180329 1 Li pz 103 1.093058 6 Li px + 14 5.457586 1 Li s 102 -2.982208 6 Li s + 150 -1.766377 8 H s 43 1.648498 3 H s + 10 1.401623 1 Li s 131 -1.195517 7 Li s + 73 -1.175455 5 Li s 15 1.066420 1 Li px + 17 1.065905 1 Li pz 103 0.977877 6 Li px - Vector 25 Occ=0.000000D+00 E=-5.433242D-02 - MO Center= -3.4D-01, 1.6D+00, -4.0D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.376557D-02 + MO Center= -3.1D-01, 1.5D+00, -3.7D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.198403 1 Li s 73 -5.358316 5 Li s - 131 -5.376188 7 Li s 102 5.242013 6 Li s - 10 1.390749 1 Li s 98 1.396954 6 Li s - 134 1.323049 7 Li pz 74 1.298372 5 Li px - 76 -1.263541 5 Li pz 132 -1.245592 7 Li px + 14 5.974090 1 Li s 131 -5.048529 7 Li s + 73 -5.016689 5 Li s 102 4.791947 6 Li s + 10 1.464569 1 Li s 98 1.424754 6 Li s + 134 1.257299 7 Li pz 74 1.231980 5 Li px + 76 -1.191826 5 Li pz 132 -1.177289 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.650406D-02 - MO Center= -3.6D-01, 5.2D-02, -3.5D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.621712D-02 + MO Center= -3.6D-01, 3.1D-02, -3.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.845189 7 Li px 76 0.818954 5 Li pz - 131 -0.767531 7 Li s 73 0.647867 5 Li s - 74 0.532126 5 Li px 134 -0.502256 7 Li pz - 17 0.455301 1 Li pz 15 -0.417792 1 Li px - 105 -0.279914 6 Li pz 103 0.248084 6 Li px + 132 -0.806071 7 Li px 76 0.785154 5 Li pz + 131 -0.670996 7 Li s 73 0.583382 5 Li s + 74 0.528342 5 Li px 134 -0.506157 7 Li pz + 17 0.462188 1 Li pz 15 -0.436364 1 Li px + 105 -0.300505 6 Li pz 103 0.279816 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.604914D-02 - MO Center= 1.7D-01, -2.0D+00, 1.6D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.541370D-02 + MO Center= 9.5D-02, -1.9D+00, 8.3D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.986628 1 Li s 73 -1.657452 5 Li s - 131 -1.639686 7 Li s 10 1.201575 1 Li s - 33 -1.155336 2 H s 53 -1.152028 4 H s - 102 1.135817 6 Li s 98 1.099879 6 Li s - 103 -1.052880 6 Li px 105 -1.032858 6 Li pz + 14 1.375103 1 Li s 10 1.294303 1 Li s + 33 -1.176534 2 H s 98 1.181489 6 Li s + 53 -1.174242 4 H s 15 0.906707 1 Li px + 103 -0.906868 6 Li px 17 0.894860 1 Li pz + 105 -0.891388 6 Li pz 73 -0.869310 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.473412D-02 - MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.414235D-02 + MO Center= -1.0D-01, -1.5D+00, -9.9D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.517684 6 Li s 73 -10.289330 5 Li s - 131 -10.210112 7 Li s 14 9.499613 1 Li s - 104 2.893450 6 Li py 16 2.862954 1 Li py - 33 -1.401435 2 H s 53 -1.390258 4 H s - 98 1.347263 6 Li s 76 -1.298455 5 Li pz + 102 11.521959 6 Li s 73 -10.454276 5 Li s + 131 -10.380596 7 Li s 14 9.812423 1 Li s + 16 2.885876 1 Li py 104 2.876011 6 Li py + 98 1.487608 6 Li s 33 -1.446173 2 H s + 53 -1.435377 4 H s 76 -1.321224 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.115931D-02 - MO Center= -8.2D-01, -1.5D+00, -8.2D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.041138D-02 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.566397 6 Li s 73 -2.251296 5 Li s - 131 -2.204156 7 Li s 14 1.922651 1 Li s - 15 1.151834 1 Li px 17 1.127359 1 Li pz - 76 -1.064884 5 Li pz 132 -1.068139 7 Li px - 16 1.000033 1 Li py 98 0.830659 6 Li s + 102 3.101948 6 Li s 73 -2.061000 5 Li s + 131 -2.016463 7 Li s 76 -1.052241 5 Li pz + 132 -1.057076 7 Li px 14 1.004338 1 Li s + 15 0.994190 1 Li px 17 0.971936 1 Li pz + 16 0.917994 1 Li py 98 0.787680 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.009139D-02 - MO Center= 7.9D-02, -1.5D+00, 1.3D-01, r^2= 7.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.941407D-02 + MO Center= 8.4D-02, -1.5D+00, 1.2D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.256804 5 Li s 131 -7.022494 7 Li s - 76 1.793229 5 Li pz 74 -1.783107 5 Li px - 134 1.768930 7 Li pz 132 -1.733110 7 Li px - 33 1.385035 2 H s 53 -1.372772 4 H s - 105 0.769254 6 Li pz 103 -0.750203 6 Li px + 73 6.173445 5 Li s 131 -6.004819 7 Li s + 76 1.634809 5 Li pz 74 -1.610990 5 Li px + 134 1.604304 7 Li pz 132 -1.583384 7 Li px + 33 1.372501 2 H s 53 -1.364054 4 H s + 133 -0.651440 7 Li py 105 0.628246 6 Li pz - Vector 31 Occ=0.000000D+00 E=-3.874799D-02 - MO Center= 2.4D-01, 4.9D-01, 1.6D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.801803D-02 + MO Center= 2.3D-01, 5.5D-01, 1.7D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.256902 1 Li s 73 -16.161605 5 Li s - 131 -16.206117 7 Li s 102 14.518213 6 Li s - 75 3.437892 5 Li py 133 3.402112 7 Li py - 134 2.380237 7 Li pz 74 2.308765 5 Li px - 104 2.165340 6 Li py 16 2.112598 1 Li py + 14 18.032549 1 Li s 73 -15.763754 5 Li s + 131 -15.728937 7 Li s 102 13.863283 6 Li s + 75 3.385087 5 Li py 133 3.341909 7 Li py + 134 2.320421 7 Li pz 74 2.264157 5 Li px + 104 2.063199 6 Li py 16 2.036672 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.695261D-02 - MO Center= -1.0D-01, -1.1D+00, -1.0D-01, r^2= 4.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.671210D-02 + MO Center= -1.0D-01, -1.2D+00, -1.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.975527 5 Li s 131 -17.969292 7 Li s - 69 4.463613 5 Li s 127 -4.466965 7 Li s - 17 3.429287 1 Li pz 15 -3.393110 1 Li px - 75 -3.375806 5 Li py 133 3.358221 7 Li py - 105 2.888923 6 Li pz 103 -2.864636 6 Li px + 73 17.403325 5 Li s 131 -17.431347 7 Li s + 69 4.596416 5 Li s 127 -4.600597 7 Li s + 17 3.303858 1 Li pz 15 -3.267023 1 Li px + 75 -3.205291 5 Li py 133 3.195664 7 Li py + 105 2.773846 6 Li pz 33 2.745861 2 H s - Vector 33 Occ=0.000000D+00 E=-2.727995D-02 - MO Center= 3.1D-01, -4.6D-01, 3.1D-01, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.637319D-02 + MO Center= 3.0D-01, -4.9D-01, 3.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -48.313454 6 Li s 14 47.030766 1 Li s - 103 6.997979 6 Li px 105 6.870158 6 Li pz - 15 6.561634 1 Li px 17 6.512204 1 Li pz - 104 -4.612469 6 Li py 16 4.139187 1 Li py - 132 2.870778 7 Li px 76 2.852523 5 Li pz + 102 -47.245376 6 Li s 14 45.967218 1 Li s + 103 6.753172 6 Li px 105 6.620758 6 Li pz + 15 6.318529 1 Li px 17 6.265533 1 Li pz + 104 -4.720803 6 Li py 16 4.263522 1 Li py + 132 2.921018 7 Li px 76 2.892014 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.535490D-02 - MO Center= 1.8D-01, 2.5D+00, 2.3D-01, r^2= 8.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.372803D-02 + MO Center= 4.0D-01, 2.3D+00, 4.5D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.446980 5 Li s 131 -22.401113 7 Li s - 134 4.980052 7 Li pz 74 -4.928186 5 Li px - 76 3.941704 5 Li pz 132 -3.913546 7 Li px - 75 -3.520384 5 Li py 133 3.470653 7 Li py - 17 3.200648 1 Li pz 15 -3.158761 1 Li px + 73 21.841913 5 Li s 131 -21.780852 7 Li s + 134 5.269924 7 Li pz 74 -5.238532 5 Li px + 17 3.701888 1 Li pz 15 -3.594494 1 Li px + 76 3.464588 5 Li pz 132 -3.440127 7 Li px + 75 -3.374456 5 Li py 133 3.324001 7 Li py - Vector 35 Occ=0.000000D+00 E=-2.474927D-02 - MO Center= 2.4D-01, -1.4D+00, 2.3D-01, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.368499D-02 + MO Center= 3.3D-01, -1.4D+00, 3.2D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.608449 6 Li s 14 -13.277895 1 Li s - 103 -4.556132 6 Li px 105 -4.550634 6 Li pz - 15 -4.368231 1 Li px 17 -4.218745 1 Li pz - 16 3.364170 1 Li py 104 -2.932872 6 Li py - 134 1.740479 7 Li pz 74 1.701442 5 Li px + 102 17.564520 6 Li s 14 -14.243413 1 Li s + 105 -4.828413 6 Li pz 103 -4.804332 6 Li px + 15 -4.508518 1 Li px 17 -4.314160 1 Li pz + 16 3.269837 1 Li py 104 -2.667698 6 Li py + 131 -1.772459 7 Li s 134 1.722992 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.374653D-02 - MO Center= 5.9D-01, -6.4D-01, 5.7D-01, r^2= 8.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.296170D-02 + MO Center= 4.9D-01, -5.2D-01, 4.8D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.131594 5 Li s 131 -9.098935 7 Li s - 105 5.576607 6 Li pz 103 -5.507152 6 Li px - 76 2.780503 5 Li pz 132 -2.790486 7 Li px - 75 -2.606496 5 Li py 133 2.596952 7 Li py - 69 -2.286818 5 Li s 127 2.290067 7 Li s + 73 12.157134 5 Li s 131 -12.082228 7 Li s + 105 5.484041 6 Li pz 103 -5.438783 6 Li px + 75 -3.247552 5 Li py 133 3.229235 7 Li py + 76 2.758415 5 Li pz 132 -2.748053 7 Li px + 69 -2.590290 5 Li s 127 2.598669 7 Li s - Vector 37 Occ=0.000000D+00 E=-2.302941D-02 - MO Center= -8.7D-01, -9.5D-01, -8.5D-01, r^2= 7.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.233819D-02 + MO Center= -9.9D-01, -8.8D-01, -9.8D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.200313 1 Li pz 15 5.169704 1 Li px - 73 -5.016288 5 Li s 131 4.724040 7 Li s - 132 -2.573512 7 Li px 76 2.544667 5 Li pz - 127 -2.349997 7 Li s 69 2.269987 5 Li s - 75 1.979945 5 Li py 133 -1.951623 7 Li py + 15 4.983268 1 Li px 17 -4.991894 1 Li pz + 132 -3.279378 7 Li px 76 3.239270 5 Li pz + 103 -2.043280 6 Li px 105 2.039663 6 Li pz + 73 -1.851485 5 Li s 127 -1.824695 7 Li s + 69 1.713861 5 Li s 13 1.613953 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.208926D-02 - MO Center= -5.7D-01, 6.3D-01, -5.8D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.158264D-02 + MO Center= -6.6D-01, 7.5D-01, -6.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.782274 1 Li s 131 -11.877706 7 Li s - 73 -11.763137 5 Li s 69 -4.211780 5 Li s - 127 -4.139955 7 Li s 17 3.461840 1 Li pz - 15 3.408569 1 Li px 10 3.169733 1 Li s - 16 1.988668 1 Li py 12 1.976149 1 Li py + 14 23.672333 1 Li s 131 -12.685709 7 Li s + 73 -12.581414 5 Li s 69 -4.031809 5 Li s + 127 -3.950860 7 Li s 17 3.790097 1 Li pz + 15 3.701235 1 Li px 10 2.931195 1 Li s + 16 2.127234 1 Li py 104 1.914514 6 Li py - Vector 39 Occ=0.000000D+00 E=-1.858663D-02 - MO Center= -1.6D-02, -9.5D-01, -4.3D-02, r^2= 7.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.757506D-02 + MO Center= 1.0D-03, -1.2D+00, -3.0D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.122298 1 Li s 73 -18.475259 5 Li s - 131 -18.381604 7 Li s 102 16.851874 6 Li s - 98 -5.060936 6 Li s 10 -4.805656 1 Li s - 16 4.306049 1 Li py 104 3.467133 6 Li py - 134 3.325035 7 Li pz 74 3.283437 5 Li px + 14 18.885908 1 Li s 73 -17.978565 5 Li s + 131 -17.877688 7 Li s 102 17.077324 6 Li s + 98 -5.096238 6 Li s 10 -4.891145 1 Li s + 16 4.202876 1 Li py 104 3.461054 6 Li py + 134 3.237114 7 Li pz 74 3.198403 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.238830D-02 - MO Center= 9.7D-02, -8.5D-01, 8.8D-02, r^2= 5.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.179075D-02 + MO Center= 1.1D-01, -6.8D-01, 1.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.759679 6 Li s 14 -12.312258 1 Li s - 98 4.948410 6 Li s 10 -3.354713 1 Li s - 15 -2.107952 1 Li px 17 -2.088659 1 Li pz - 99 -2.001485 6 Li px 101 -1.967739 6 Li pz - 103 -1.944993 6 Li px 73 -1.913017 5 Li s + 102 27.201964 6 Li s 14 -23.083600 1 Li s + 98 7.218856 6 Li s 10 -6.049837 1 Li s + 15 -3.590114 1 Li px 103 -3.587631 6 Li px + 17 -3.548781 1 Li pz 105 -3.524549 6 Li pz + 99 -2.781305 6 Li px 101 -2.735838 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.133385D-02 - MO Center= -4.9D-02, -3.2D-01, -6.0D-02, r^2= 4.5D+01 + Vector 41 Occ=0.000000D+00 E=-1.100710D-02 + MO Center= -7.0D-02, -4.5D-01, -8.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.105709 1 Li s 102 -36.150884 6 Li s - 10 9.030366 1 Li s 98 -8.453279 6 Li s - 103 5.579430 6 Li px 105 5.464210 6 Li pz - 15 5.146155 1 Li px 17 5.069781 1 Li pz - 11 3.422105 1 Li px 13 3.374240 1 Li pz + 14 31.620577 1 Li s 102 -29.441175 6 Li s + 10 7.480372 1 Li s 98 -6.644669 6 Li s + 103 4.738195 6 Li px 105 4.634914 6 Li pz + 15 4.273480 1 Li px 17 4.205828 1 Li pz + 11 2.929985 1 Li px 13 2.887606 1 Li pz - Vector 42 Occ=0.000000D+00 E=-3.525543D-03 - MO Center= -1.6D-01, 2.4D-01, -1.6D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.074436D-03 + MO Center= -1.5D-01, 2.0D-01, -1.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.358652 6 Li s 73 -5.742481 5 Li s - 131 -5.746097 7 Li s 98 4.254552 6 Li s - 10 3.953931 1 Li s 33 -3.061993 2 H s - 53 -3.058909 4 H s 14 2.842373 1 Li s - 43 2.313540 3 H s 150 1.486616 8 H s + 102 7.021647 6 Li s 73 -5.679512 5 Li s + 131 -5.682643 7 Li s 98 4.246855 6 Li s + 10 4.057310 1 Li s 33 -3.099510 2 H s + 53 -3.096397 4 H s 14 3.073766 1 Li s + 43 2.316359 3 H s 150 1.503347 8 H s - Vector 43 Occ=0.000000D+00 E= 1.795221D-03 - MO Center= 1.0D-01, -6.4D-01, 1.0D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.023612D-03 + MO Center= 1.1D-01, -6.5D-01, 1.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.448936 5 Li s 131 -7.374565 7 Li s - 17 1.967843 1 Li pz 15 -1.938192 1 Li px - 33 -1.510400 2 H s 53 1.512903 4 H s - 76 1.316261 5 Li pz 132 -1.296840 7 Li px - 101 1.022240 6 Li pz 99 -1.013483 6 Li px + 73 7.706895 5 Li s 131 -7.631046 7 Li s + 17 2.004796 1 Li pz 15 -1.974173 1 Li px + 33 -1.593547 2 H s 53 1.596193 4 H s + 76 1.348302 5 Li pz 132 -1.328461 7 Li px + 101 1.038792 6 Li pz 99 -1.029323 6 Li px - Vector 44 Occ=0.000000D+00 E= 3.120643D-03 - MO Center= -3.7D-01, -7.0D-01, -3.6D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 3.307329D-03 + MO Center= -3.8D-01, -7.1D-01, -3.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.202159 5 Li s 131 -16.024797 7 Li s - 33 -4.510450 2 H s 53 4.501428 4 H s - 134 2.377319 7 Li pz 74 -2.364510 5 Li px - 105 2.299278 6 Li pz 103 -2.268138 6 Li px - 76 2.078921 5 Li pz 132 -2.035868 7 Li px + 73 15.826876 5 Li s 131 -15.655751 7 Li s + 33 -4.477371 2 H s 53 4.466999 4 H s + 134 2.313042 7 Li pz 74 -2.300947 5 Li px + 105 2.278880 6 Li pz 103 -2.249450 6 Li px + 76 2.000904 5 Li pz 15 -1.958673 1 Li px - Vector 45 Occ=0.000000D+00 E= 5.996484D-03 - MO Center= -2.0D-01, 1.0D+00, -1.9D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 6.349327D-03 + MO Center= -2.0D-01, 1.0D+00, -1.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.256672 1 Li s 73 -13.978667 5 Li s - 131 -14.018417 7 Li s 102 10.343985 6 Li s - 69 -3.986254 5 Li s 127 -3.966462 7 Li s - 43 2.507874 3 H s 75 2.512437 5 Li py - 133 2.493186 7 Li py 16 2.361010 1 Li py + 14 18.656130 1 Li s 73 -14.278868 5 Li s + 131 -14.297096 7 Li s 102 10.613173 6 Li s + 69 -4.187046 5 Li s 127 -4.168615 7 Li s + 75 2.535639 5 Li py 133 2.513180 7 Li py + 43 2.496945 3 H s 16 2.448840 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.132314D-02 - MO Center= 5.7D-02, -3.6D-01, 7.1D-02, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.156981D-02 + MO Center= 5.9D-02, -3.4D-01, 7.2D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.073338 7 Li s 69 7.010401 5 Li s - 14 -3.590263 1 Li s 10 -3.552869 1 Li s - 102 -2.425073 6 Li s 73 1.961389 5 Li s - 131 1.687539 7 Li s 16 -1.646440 1 Li py - 53 -1.587914 4 H s 11 -1.573407 1 Li px + 127 6.947254 7 Li s 69 6.883160 5 Li s + 10 -3.418698 1 Li s 14 -2.874535 1 Li s + 102 -2.299810 6 Li s 53 -1.640188 4 H s + 33 -1.603534 2 H s 16 -1.583031 1 Li py + 11 -1.544759 1 Li px 73 1.551296 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.328625D-02 - MO Center= -6.8D-02, 8.0D-01, -4.6D-02, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.356209D-02 + MO Center= -6.7D-02, 7.9D-01, -4.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.264426 5 Li s 131 -6.208707 7 Li s - 69 -3.056040 5 Li s 127 2.944690 7 Li s - 134 1.787333 7 Li pz 74 -1.761660 5 Li px - 76 1.750310 5 Li pz 132 -1.694885 7 Li px - 70 1.334012 5 Li px 130 -1.339308 7 Li pz + 73 6.470551 5 Li s 131 -6.407371 7 Li s + 69 -3.049119 5 Li s 127 2.936561 7 Li s + 134 1.833324 7 Li pz 74 -1.808908 5 Li px + 76 1.796715 5 Li pz 132 -1.739770 7 Li px + 70 1.328730 5 Li px 130 -1.334087 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.599446D-02 - MO Center= -7.8D-02, -1.0D+00, -8.1D-02, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.639069D-02 + MO Center= -6.7D-02, -1.0D+00, -7.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.183684 6 Li s 14 -3.900435 1 Li s - 10 -3.862827 1 Li s 98 2.642093 6 Li s - 99 -2.071516 6 Li px 101 -2.040451 6 Li pz - 11 -1.999271 1 Li px 13 -1.968118 1 Li pz - 73 -1.421679 5 Li s 131 -1.358050 7 Li s + 102 6.772050 6 Li s 10 -3.934191 1 Li s + 14 -3.510421 1 Li s 98 2.683076 6 Li s + 99 -2.076473 6 Li px 101 -2.045084 6 Li pz + 11 -2.012697 1 Li px 13 -1.981153 1 Li pz + 73 -1.419689 5 Li s 131 -1.355394 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.271653D-02 - MO Center= -6.8D-01, -1.6D+00, 7.0D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.293202D-02 + MO Center= -4.6D-01, -1.7D+00, 4.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 22.821121 7 Li s 102 -18.730903 6 Li s - 14 -12.440874 1 Li s 73 7.226750 5 Li s - 98 7.085577 6 Li s 33 -5.660510 2 H s - 53 -4.383922 4 H s 133 -3.360456 7 Li py - 103 3.264622 6 Li px 10 3.059406 1 Li s + 131 -20.663928 7 Li s 102 19.387204 6 Li s + 14 12.794470 1 Li s 73 -10.379181 5 Li s + 98 -7.235687 6 Li s 33 5.555681 2 H s + 53 4.723527 4 H s 10 -3.091744 1 Li s + 133 3.016212 7 Li py 103 -2.972074 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.279187D-02 - MO Center= 6.4D-01, -5.4D-01, -7.7D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.303677D-02 + MO Center= 4.1D-01, -4.8D-01, -5.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.878113 5 Li s 131 -20.570854 7 Li s - 102 -5.849897 6 Li s 75 -4.771147 5 Li py - 105 4.195291 6 Li pz 15 -4.162943 1 Li px - 74 -3.966926 5 Li px 76 3.881505 5 Li pz - 14 -3.794056 1 Li s 17 3.705702 1 Li pz + 73 29.280137 5 Li s 131 -23.174147 7 Li s + 75 -4.713265 5 Li py 15 -4.222840 1 Li px + 105 4.108646 6 Li pz 17 3.963111 1 Li pz + 74 -3.918842 5 Li px 102 -3.852829 6 Li s + 76 3.813298 5 Li pz 133 3.812806 7 Li py - Vector 51 Occ=0.000000D+00 E= 2.896079D-02 - MO Center= -2.1D-01, -3.6D-01, -2.2D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 2.909995D-02 + MO Center= -2.1D-01, -3.5D-01, -2.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.126722 1 Li s 102 -23.866897 6 Li s - 10 -7.799970 1 Li s 98 6.547854 6 Li s - 15 4.591239 1 Li px 17 4.498560 1 Li pz - 103 3.919965 6 Li px 43 3.825622 3 H s - 105 3.842584 6 Li pz 73 -3.535292 5 Li s + 14 31.263507 1 Li s 102 -23.947884 6 Li s + 10 -7.735236 1 Li s 98 6.499125 6 Li s + 15 4.604414 1 Li px 17 4.513600 1 Li pz + 103 3.931823 6 Li px 43 3.847842 3 H s + 105 3.855795 6 Li pz 73 -3.557950 5 Li s - Vector 52 Occ=0.000000D+00 E= 4.193880D-02 + Vector 52 Occ=0.000000D+00 E= 4.200418D-02 MO Center= 1.3D-01, -1.2D+00, 1.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.500127 6 Li s 131 -8.779408 7 Li s - 73 -8.734108 5 Li s 69 7.944043 5 Li s - 127 7.946944 7 Li s 98 -5.952288 6 Li s - 10 -5.599696 1 Li s 33 -4.688822 2 H s - 53 -4.667511 4 H s 14 3.752137 1 Li s + 102 14.582474 6 Li s 131 -8.957309 7 Li s + 73 -8.907372 5 Li s 69 7.945138 5 Li s + 127 7.948056 7 Li s 98 -5.943002 6 Li s + 10 -5.645171 1 Li s 33 -4.683645 2 H s + 53 -4.662462 4 H s 14 4.027900 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.535651D-02 - MO Center= 3.0D-01, -4.4D-01, 3.2D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.549930D-02 + MO Center= 3.0D-01, -4.4D-01, 3.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.260846 6 Li pz 103 2.240371 6 Li px - 101 2.020885 6 Li pz 99 -2.006687 6 Li px - 17 1.714872 1 Li pz 15 -1.650081 1 Li px - 128 -1.559602 7 Li px 72 1.538840 5 Li pz - 132 1.467801 7 Li px 76 -1.426460 5 Li pz + 105 -2.292237 6 Li pz 103 2.275504 6 Li px + 101 2.024654 6 Li pz 99 -2.010806 6 Li px + 17 1.725408 1 Li pz 15 -1.655967 1 Li px + 128 -1.562259 7 Li px 72 1.540437 5 Li pz + 132 1.492757 7 Li px 76 -1.449192 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.613658D-02 + Vector 54 Occ=0.000000D+00 E= 4.623609D-02 MO Center= -2.7D-01, 7.3D-01, -2.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.202541 1 Li s 102 -26.721282 6 Li s - 10 -6.819572 1 Li s 98 4.344967 6 Li s - 15 4.121665 1 Li px 43 -4.081536 3 H s - 17 4.045802 1 Li pz 103 3.636438 6 Li px - 105 3.618096 6 Li pz 150 3.501409 8 H s + 14 31.540160 1 Li s 102 -27.113183 6 Li s + 10 -6.803755 1 Li s 98 4.386540 6 Li s + 15 4.172740 1 Li px 17 4.095286 1 Li pz + 43 -4.081743 3 H s 103 3.693101 6 Li px + 105 3.677345 6 Li pz 150 3.516405 8 H s - Vector 55 Occ=0.000000D+00 E= 4.947535D-02 - MO Center= 1.1D-02, -9.3D-01, -5.6D-04, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 4.963628D-02 + MO Center= 1.2D-02, -9.4D-01, 2.1D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.575444 6 Li s 14 -11.087343 1 Li s - 150 -2.890238 8 H s 43 2.873603 3 H s - 103 -2.845026 6 Li px 105 -2.776941 6 Li pz - 15 -2.581311 1 Li px 17 -2.561444 1 Li pz - 12 -2.281734 1 Li py 100 2.267539 6 Li py + 102 13.683041 6 Li s 14 -11.185448 1 Li s + 103 -2.878093 6 Li px 150 -2.855505 8 H s + 43 2.840626 3 H s 105 -2.808711 6 Li pz + 15 -2.613540 1 Li px 17 -2.593289 1 Li pz + 12 -2.285884 1 Li py 100 2.275683 6 Li py - Vector 56 Occ=0.000000D+00 E= 5.629043D-02 - MO Center= -4.2D-01, -8.7D-01, -4.0D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.634938D-02 + MO Center= -4.2D-01, -8.7D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.190159 7 Li s 69 5.114386 5 Li s - 73 -3.639502 5 Li s 131 3.538210 7 Li s - 13 2.023317 1 Li pz 11 -1.960261 1 Li px - 71 -1.943904 5 Li py 129 1.934603 7 Li py - 130 1.597942 7 Li pz 15 1.562964 1 Li px + 127 -5.200913 7 Li s 69 5.124887 5 Li s + 73 -3.780914 5 Li s 131 3.679816 7 Li s + 13 2.026500 1 Li pz 11 -1.963169 1 Li px + 71 -1.945697 5 Li py 129 1.936420 7 Li py + 15 1.593771 1 Li px 130 1.598154 7 Li pz - Vector 57 Occ=0.000000D+00 E= 6.689373D-02 - MO Center= -2.4D-01, -6.7D-01, -9.8D-02, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 6.699813D-02 + MO Center= -2.4D-01, -6.7D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.369878 6 Li s 98 6.521593 6 Li s - 127 -5.574579 7 Li s 69 -5.182767 5 Li s - 73 -3.271833 5 Li s 14 -2.999781 1 Li s - 10 2.481967 1 Li s 43 2.485511 3 H s - 100 2.326843 6 Li py 12 2.101666 1 Li py + 102 8.400413 6 Li s 98 6.552681 6 Li s + 127 -5.565554 7 Li s 69 -5.212803 5 Li s + 73 -3.190247 5 Li s 14 -3.090105 1 Li s + 43 2.491410 3 H s 10 2.475016 1 Li s + 100 2.335365 6 Li py 12 2.105983 1 Li py - Vector 58 Occ=0.000000D+00 E= 6.777912D-02 - MO Center= 3.3D-02, -5.0D-01, -1.2D-01, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 6.796274D-02 + MO Center= 2.7D-02, -5.0D-01, -1.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.910555 7 Li s 73 8.559236 5 Li s - 33 -4.025359 2 H s 53 3.928506 4 H s - 69 -3.307179 5 Li s 127 2.444004 7 Li s - 74 -1.822864 5 Li px 132 -1.817983 7 Li px - 134 1.805425 7 Li pz 76 1.753013 5 Li pz + 131 -9.015609 7 Li s 73 8.705030 5 Li s + 33 -4.023933 2 H s 53 3.939772 4 H s + 69 -3.274767 5 Li s 127 2.487813 7 Li s + 74 -1.849680 5 Li px 132 -1.841193 7 Li px + 134 1.833040 7 Li pz 76 1.782696 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.081787D-02 - MO Center= -5.1D-02, -5.1D-01, -7.4D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.087405D-02 + MO Center= -5.0D-02, -5.1D-01, -7.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.940903 1 Li s 102 -14.212743 6 Li s - 10 9.938829 1 Li s 98 -6.483487 6 Li s - 11 3.199528 1 Li px 13 3.158752 1 Li pz - 99 2.544770 6 Li px 101 2.528258 6 Li pz - 15 2.146363 1 Li px 17 2.154448 1 Li pz + 14 15.947555 1 Li s 102 -14.222496 6 Li s + 10 9.950753 1 Li s 98 -6.469733 6 Li s + 11 3.202676 1 Li px 13 3.162891 1 Li pz + 99 2.542984 6 Li px 101 2.527776 6 Li pz + 15 2.144941 1 Li px 17 2.154095 1 Li pz - Vector 60 Occ=0.000000D+00 E= 8.071991D-02 - MO Center= 2.5D-02, -4.7D-01, 1.7D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.081346D-02 + MO Center= 2.5D-02, -4.7D-01, 1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.154060 1 Li s 33 7.177574 2 H s - 53 7.161671 4 H s 73 -5.097276 5 Li s - 131 -5.079058 7 Li s 98 -4.594721 6 Li s - 102 3.705229 6 Li s 10 -3.257156 1 Li s - 69 -1.661486 5 Li s 127 -1.661383 7 Li s + 14 7.169763 1 Li s 33 7.181048 2 H s + 53 7.164907 4 H s 73 -5.125946 5 Li s + 131 -5.108222 7 Li s 98 -4.589941 6 Li s + 102 3.751619 6 Li s 10 -3.251918 1 Li s + 69 -1.677674 5 Li s 127 -1.677636 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.277598D-01 + Vector 61 Occ=0.000000D+00 E= 1.278022D-01 MO Center= -4.6D-02, -3.2D-01, -4.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.385217 5 Li s 127 1.388959 7 Li s - 102 -0.915643 6 Li s 123 -0.913281 7 Li s - 65 -0.907992 5 Li s 94 -0.882378 6 Li s - 6 -0.868932 1 Li s 32 0.863631 2 H s - 52 0.865687 4 H s 85 -0.865972 5 Li dxz + 69 1.389833 5 Li s 127 1.393594 7 Li s + 123 -0.914140 7 Li s 65 -0.908804 5 Li s + 102 -0.910490 6 Li s 94 -0.882625 6 Li s + 6 -0.869194 1 Li s 32 0.864292 2 H s + 52 0.866354 4 H s 85 -0.865977 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.348640D-01 - MO Center= 1.2D-01, 2.9D-01, -5.9D-02, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.348675D-01 + MO Center= 1.2D-01, 2.9D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.536809 4 H s 33 1.516944 2 H s - 87 0.929933 5 Li dyz 142 -0.885573 7 Li dxy - 131 -0.512793 7 Li s 73 0.497097 5 Li s - 84 0.373590 5 Li dxy 143 0.329814 7 Li dxz - 88 0.320111 5 Li dzz 83 -0.308094 5 Li dxx + 53 -1.536978 4 H s 33 1.517709 2 H s + 87 0.929690 5 Li dyz 142 -0.886170 7 Li dxy + 131 -0.517544 7 Li s 73 0.501811 5 Li s + 84 0.373134 5 Li dxy 143 0.329997 7 Li dxz + 88 0.319928 5 Li dzz 83 -0.307876 5 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.358523D-01 - MO Center= -1.6D-01, -2.2D-01, 4.2D-02, r^2= 1.1D+01 + Vector 63 Occ=0.000000D+00 E= 1.358718D-01 + MO Center= -1.6D-01, -2.2D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.717428 1 Li s 102 -1.570842 6 Li s - 10 1.335971 1 Li s 150 -1.213497 8 H s - 43 1.085940 3 H s 98 -0.942185 6 Li s - 142 0.619216 7 Li dxy 145 0.568382 7 Li dyz - 84 0.529963 5 Li dxy 87 0.520723 5 Li dyz + 14 1.717678 1 Li s 102 -1.569430 6 Li s + 10 1.336616 1 Li s 150 -1.213640 8 H s + 43 1.086135 3 H s 98 -0.943190 6 Li s + 142 0.618485 7 Li dxy 145 0.568193 7 Li dyz + 84 0.530193 5 Li dxy 87 0.521280 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.446242D-01 - MO Center= -8.0D-02, 6.4D-02, -7.9D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.446251D-01 + MO Center= -8.0D-02, 6.5D-02, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.132772 2 H s 53 -3.103315 4 H s - 84 -0.769234 5 Li dxy 145 0.764357 7 Li dyz - 144 -0.591948 7 Li dyy 86 0.583337 5 Li dyy - 13 -0.485098 1 Li pz 97 -0.483168 6 Li pz - 95 0.476203 6 Li px 11 0.466443 1 Li px + 33 3.132252 2 H s 53 -3.102570 4 H s + 84 -0.769551 5 Li dxy 145 0.764626 7 Li dyz + 144 -0.591768 7 Li dyy 86 0.583135 5 Li dyy + 13 -0.484866 1 Li pz 97 -0.483067 6 Li pz + 95 0.476106 6 Li px 11 0.466146 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.576536D-01 - MO Center= -8.7D-02, -6.6D-01, -8.3D-02, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.576566D-01 + MO Center= -8.6D-02, -6.6D-01, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.621183 1 Li pz 7 0.608440 1 Li px - 84 -0.566146 5 Li dxy 145 0.558250 7 Li dyz - 116 -0.518774 6 Li dyz 113 0.508866 6 Li dxy - 28 0.498992 1 Li dyz 25 -0.485676 1 Li dxy - 87 -0.452425 5 Li dyz 142 0.453157 7 Li dxy + 9 -0.621129 1 Li pz 7 0.608385 1 Li px + 84 -0.565841 5 Li dxy 145 0.557957 7 Li dyz + 116 -0.518818 6 Li dyz 113 0.508905 6 Li dxy + 28 0.499040 1 Li dyz 25 -0.485709 1 Li dxy + 87 -0.452276 5 Li dyz 142 0.452978 7 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.702737D-01 + Vector 66 Occ=0.000000D+00 E= 1.703091D-01 MO Center= -1.9D-02, -5.0D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.814466 5 Li s 127 2.818521 7 Li s - 33 -2.269785 2 H s 53 -2.271460 4 H s - 10 -2.116485 1 Li s 14 -1.548581 1 Li s - 98 -1.320683 6 Li s 73 1.284490 5 Li s - 131 1.286978 7 Li s 12 -1.220297 1 Li py + 69 2.816358 5 Li s 127 2.820492 7 Li s + 33 -2.270630 2 H s 53 -2.272179 4 H s + 10 -2.117524 1 Li s 14 -1.554642 1 Li s + 98 -1.322502 6 Li s 73 1.290194 5 Li s + 131 1.292234 7 Li s 12 -1.221641 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.810568D-01 - MO Center= -4.5D-03, 1.2D-01, 3.6D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.810647D-01 + MO Center= -4.4D-03, 1.2D-01, 3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.396782 5 Li s 131 -2.368035 7 Li s - 86 -0.820880 5 Li dyy 144 0.819752 7 Li dyy - 32 -0.780656 2 H s 52 0.783603 4 H s - 145 0.735555 7 Li dyz 84 -0.713579 5 Li dxy - 67 0.638136 5 Li py 125 -0.636471 7 Li py + 73 2.398403 5 Li s 131 -2.369671 7 Li s + 86 -0.820864 5 Li dyy 144 0.819745 7 Li dyy + 32 -0.781006 2 H s 52 0.783930 4 H s + 145 0.735717 7 Li dyz 84 -0.713721 5 Li dxy + 67 0.637946 5 Li py 125 -0.636300 7 Li py - Vector 68 Occ=0.000000D+00 E= 2.022215D-01 + Vector 68 Occ=0.000000D+00 E= 2.022408D-01 MO Center= 2.1D-02, -1.9D-01, 3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.577330 2 H s 53 -2.568285 4 H s - 127 1.608354 7 Li s 69 -1.566280 5 Li s - 143 -1.208281 7 Li dxz 85 1.199344 5 Li dxz - 73 -1.192076 5 Li s 131 1.157872 7 Li s - 130 -0.892565 7 Li pz 70 0.866146 5 Li px + 33 2.577764 2 H s 53 -2.568414 4 H s + 127 1.609826 7 Li s 69 -1.567599 5 Li s + 143 -1.208631 7 Li dxz 85 1.199671 5 Li dxz + 73 -1.183819 5 Li s 131 1.149156 7 Li s + 130 -0.893467 7 Li pz 70 0.866973 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.168406D-01 + Vector 69 Occ=0.000000D+00 E= 2.168506D-01 MO Center= -2.9D-01, -1.1D+00, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.902865 1 Li dxx 29 -0.885447 1 Li dzz - 112 0.715103 6 Li dxx 117 -0.714464 6 Li dzz - 28 0.487697 1 Li dyz 25 -0.473133 1 Li dxy - 53 -0.404634 4 H s 11 0.367310 1 Li px - 146 -0.366204 7 Li dzz 13 -0.358443 1 Li pz + 24 0.902817 1 Li dxx 29 -0.885407 1 Li dzz + 112 0.715296 6 Li dxx 117 -0.714593 6 Li dzz + 28 0.487500 1 Li dyz 25 -0.472994 1 Li dxy + 53 -0.404494 4 H s 11 0.367174 1 Li px + 146 -0.366165 7 Li dzz 13 -0.358569 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.175881D-01 + Vector 70 Occ=0.000000D+00 E= 2.176143D-01 MO Center= 2.6D-01, -9.8D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.409690 5 Li s 127 2.395314 7 Li s - 98 -2.164503 6 Li s 10 -2.003243 1 Li s - 14 1.410640 1 Li s 32 1.142414 2 H s - 52 1.147775 4 H s 33 -1.140164 2 H s - 53 -1.085230 4 H s 26 -1.046097 1 Li dxz + 69 2.411581 5 Li s 127 2.397150 7 Li s + 98 -2.164590 6 Li s 10 -2.003346 1 Li s + 14 1.418449 1 Li s 32 1.140899 2 H s + 33 -1.143316 2 H s 52 1.146301 4 H s + 53 -1.087860 4 H s 26 -1.046430 1 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.208901D-01 + Vector 71 Occ=0.000000D+00 E= 2.209127D-01 MO Center= -4.1D-01, -6.9D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.286760 6 Li s 14 -2.629635 1 Li s - 10 -2.099605 1 Li s 69 1.228151 5 Li s - 127 1.229087 7 Li s 11 -1.020079 1 Li px - 95 1.008093 6 Li px 13 -0.998319 1 Li pz - 97 0.994028 6 Li pz 7 0.915578 1 Li px + 102 3.292457 6 Li s 14 -2.627748 1 Li s + 10 -2.100313 1 Li s 69 1.229841 5 Li s + 127 1.230761 7 Li s 11 -1.020872 1 Li px + 95 1.007705 6 Li px 13 -0.999035 1 Li pz + 97 0.993655 6 Li pz 7 0.916042 1 Li px - Vector 72 Occ=0.000000D+00 E= 2.256880D-01 + Vector 72 Occ=0.000000D+00 E= 2.256951D-01 MO Center= 6.6D-02, -4.5D-01, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.711767 2 H s 53 4.698967 4 H s - 98 -4.023349 6 Li s 10 -3.697699 1 Li s - 14 3.459551 1 Li s 32 2.804800 2 H s - 52 2.810569 4 H s 73 -2.781873 5 Li s - 131 -2.788772 7 Li s 102 2.579941 6 Li s + 33 4.711101 2 H s 53 4.698279 4 H s + 98 -4.025641 6 Li s 10 -3.700859 1 Li s + 14 3.467503 1 Li s 32 2.806451 2 H s + 52 2.812166 4 H s 73 -2.790722 5 Li s + 131 -2.797965 7 Li s 102 2.590406 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.305439D-01 - MO Center= 1.3D-01, -7.2D-01, 1.2D-01, r^2= 1.2D+01 + Vector 73 Occ=0.000000D+00 E= 2.305411D-01 + MO Center= 1.3D-01, -7.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.397596 6 Li s 10 2.187568 1 Li s - 102 1.511334 6 Li s 14 -1.420389 1 Li s - 142 -1.043058 7 Li dxy 87 -1.031575 5 Li dyz - 7 0.842568 1 Li px 9 0.826950 1 Li pz - 84 -0.743489 5 Li dxy 115 0.734642 6 Li dyy + 98 -2.398072 6 Li s 10 2.187996 1 Li s + 102 1.516368 6 Li s 14 -1.425377 1 Li s + 142 -1.042966 7 Li dxy 87 -1.031487 5 Li dyz + 7 0.842444 1 Li px 9 0.826810 1 Li pz + 84 -0.743758 5 Li dxy 115 0.734508 6 Li dyy - Vector 74 Occ=0.000000D+00 E= 2.535096D-01 + Vector 74 Occ=0.000000D+00 E= 2.535247D-01 MO Center= -2.5D-01, -6.0D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.879675 1 Li s 33 1.557895 2 H s - 53 1.535003 4 H s 73 -1.277826 5 Li s - 131 -1.228930 7 Li s 10 -1.139879 1 Li s - 26 0.854490 1 Li dxz 145 0.828662 7 Li dyz - 84 0.812567 5 Li dxy 52 -0.791300 4 H s + 14 1.881812 1 Li s 33 1.560372 2 H s + 53 1.537260 4 H s 73 -1.279919 5 Li s + 131 -1.230823 7 Li s 10 -1.138215 1 Li s + 26 0.854245 1 Li dxz 145 0.828388 7 Li dyz + 84 0.812308 5 Li dxy 52 -0.791201 4 H s - Vector 75 Occ=0.000000D+00 E= 2.822143D-01 - MO Center= 1.4D-01, -4.7D-01, 1.5D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.822393D-01 + MO Center= 1.4D-01, -4.7D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.350128 5 Li s 131 -5.342537 7 Li s - 127 3.898511 7 Li s 69 -3.871734 5 Li s - 32 -3.221810 2 H s 52 3.162632 4 H s - 123 2.302693 7 Li s 33 -2.274279 2 H s - 65 -2.272875 5 Li s 53 2.243310 4 H s + 73 5.361964 5 Li s 131 -5.354528 7 Li s + 127 3.899968 7 Li s 69 -3.872999 5 Li s + 32 -3.220843 2 H s 52 3.161345 4 H s + 123 2.301307 7 Li s 33 -2.274276 2 H s + 65 -2.271280 5 Li s 53 2.243141 4 H s - Vector 76 Occ=0.000000D+00 E= 2.882357D-01 + Vector 76 Occ=0.000000D+00 E= 2.882539D-01 MO Center= 2.2D-01, -2.4D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.555331 5 Li s 127 3.525834 7 Li s - 98 -3.321673 6 Li s 52 -3.280024 4 H s - 32 -3.221133 2 H s 14 2.502100 1 Li s - 73 -2.133491 5 Li s 65 2.065117 5 Li s - 131 -2.050041 7 Li s 123 2.029114 7 Li s + 69 3.556631 5 Li s 127 3.526996 7 Li s + 98 -3.323249 6 Li s 52 -3.280278 4 H s + 32 -3.221213 2 H s 14 2.513068 1 Li s + 73 -2.144377 5 Li s 65 2.064675 5 Li s + 131 -2.060594 7 Li s 123 2.028625 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.026833D-01 + Vector 77 Occ=0.000000D+00 E= 3.026948D-01 MO Center= -2.4D-01, -4.6D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.144514 1 Li s 98 -4.788736 6 Li s - 14 -2.243856 1 Li s 25 1.384841 1 Li dxy - 28 1.375657 1 Li dyz 11 1.302286 1 Li px - 13 1.300390 1 Li pz 94 -1.242402 6 Li s - 12 1.190826 1 Li py 69 -1.163816 5 Li s + 10 6.145406 1 Li s 98 -4.790069 6 Li s + 14 -2.254864 1 Li s 25 1.384842 1 Li dxy + 28 1.375708 1 Li dyz 11 1.302317 1 Li px + 13 1.300484 1 Li pz 94 -1.242573 6 Li s + 12 1.191030 1 Li py 69 -1.163950 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.085446D-01 - MO Center= 1.5D-01, -1.2D-02, 1.7D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.085648D-01 + MO Center= 1.5D-01, -1.1D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.343319 7 Li s 73 4.315738 5 Li s - 32 -2.924074 2 H s 52 2.892959 4 H s - 123 1.708601 7 Li s 65 -1.667085 5 Li s - 125 -1.357342 7 Li py 67 1.338945 5 Li py - 112 1.048594 6 Li dxx 117 -1.046733 6 Li dzz + 131 -4.349099 7 Li s 73 4.321238 5 Li s + 32 -2.927357 2 H s 52 2.896139 4 H s + 123 1.710364 7 Li s 65 -1.668656 5 Li s + 125 -1.358922 7 Li py 67 1.340422 5 Li py + 112 1.049049 6 Li dxx 117 -1.047218 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.230057D-01 + Vector 79 Occ=0.000000D+00 E= 3.230114D-01 MO Center= -4.5D-01, -7.9D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.350611 1 Li dxy 28 -1.349086 1 Li dyz - 84 -0.869358 5 Li dxy 145 0.844262 7 Li dyz - 24 0.832722 1 Li dxx 11 0.795039 1 Li px - 13 -0.782221 1 Li pz 146 0.780258 7 Li dzz - 29 -0.767961 1 Li dzz 7 0.752798 1 Li px + 25 1.350635 1 Li dxy 28 -1.349018 1 Li dyz + 84 -0.869474 5 Li dxy 145 0.844275 7 Li dyz + 24 0.832829 1 Li dxx 11 0.795200 1 Li px + 13 -0.782347 1 Li pz 146 0.780204 7 Li dzz + 29 -0.767896 1 Li dzz 7 0.752934 1 Li px - Vector 80 Occ=0.000000D+00 E= 3.254835D-01 - MO Center= 2.8D-02, 1.1D+00, -6.2D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.254926D-01 + MO Center= 2.9D-02, 1.1D+00, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.957221 1 Li s 73 -2.969239 5 Li s - 131 -2.865331 7 Li s 102 2.230858 6 Li s - 65 1.234941 5 Li s 123 1.207260 7 Li s - 42 -0.970569 3 H s 149 -0.932335 8 H s - 43 0.833162 3 H s 6 0.797747 1 Li s + 14 2.963883 1 Li s 73 -2.974759 5 Li s + 131 -2.870033 7 Li s 102 2.234095 6 Li s + 65 1.234377 5 Li s 123 1.206398 7 Li s + 42 -0.971890 3 H s 149 -0.933693 8 H s + 43 0.835294 3 H s 6 0.797512 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.347767D-01 - MO Center= -3.8D-02, -9.2D-01, -4.4D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.347949D-01 + MO Center= -3.7D-02, -9.2D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.118908 6 Li s 14 -10.451266 1 Li s - 10 3.560104 1 Li s 98 -3.473708 6 Li s - 26 2.627675 1 Li dxz 114 -2.525998 6 Li dxz - 95 2.267000 6 Li px 97 2.221459 6 Li pz - 7 2.134191 1 Li px 9 2.099437 1 Li pz + 102 12.141757 6 Li s 14 -10.465892 1 Li s + 10 3.560345 1 Li s 98 -3.471181 6 Li s + 26 2.627602 1 Li dxz 114 -2.526072 6 Li dxz + 95 2.267133 6 Li px 97 2.221521 6 Li pz + 7 2.134254 1 Li px 9 2.099456 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.397009D-01 - MO Center= -1.1D-02, 2.2D+00, 1.0D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.397056D-01 + MO Center= -1.2D-02, 2.2D+00, 9.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.128114 1 Li s 73 -4.541181 5 Li s - 131 -4.504551 7 Li s 69 -3.477566 5 Li s - 127 -3.476319 7 Li s 43 2.325243 3 H s - 65 -2.246845 5 Li s 123 -2.250881 7 Li s - 102 2.143953 6 Li s 98 1.941872 6 Li s + 14 7.147656 1 Li s 73 -4.548927 5 Li s + 131 -4.512073 7 Li s 69 -3.479075 5 Li s + 127 -3.477811 7 Li s 43 2.325902 3 H s + 65 -2.247115 5 Li s 123 -2.251158 7 Li s + 102 2.140418 6 Li s 98 1.944620 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.496129D-01 + Vector 83 Occ=0.000000D+00 E= 3.496241D-01 MO Center= 7.8D-02, -2.4D-02, 6.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.706417 5 Li s 131 -5.724626 7 Li s - 32 3.047356 2 H s 52 -3.033992 4 H s - 33 2.145153 2 H s 53 -2.109728 4 H s - 86 1.819833 5 Li dyy 144 -1.814638 7 Li dyy - 65 -1.552095 5 Li s 123 1.536776 7 Li s + 73 5.714699 5 Li s 131 -5.732988 7 Li s + 32 3.047829 2 H s 52 -3.034294 4 H s + 33 2.145269 2 H s 53 -2.109452 4 H s + 86 1.819643 5 Li dyy 144 -1.814584 7 Li dyy + 65 -1.551906 5 Li s 123 1.536629 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.641459D-01 - MO Center= 4.9D-01, -1.1D+00, 4.7D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.641805D-01 + MO Center= 4.9D-01, -1.1D+00, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.401245 6 Li s 14 -12.375835 1 Li s - 94 -2.196980 6 Li s 98 -1.845976 6 Li s - 103 -1.844797 6 Li px 105 -1.800342 6 Li pz - 15 -1.574067 1 Li px 17 -1.545794 1 Li pz - 104 1.447265 6 Li py 95 1.391536 6 Li px + 102 14.426439 6 Li s 14 -12.394061 1 Li s + 94 -2.198651 6 Li s 98 -1.846169 6 Li s + 103 -1.847405 6 Li px 105 -1.802798 6 Li pz + 15 -1.576131 1 Li px 17 -1.547757 1 Li pz + 104 1.450224 6 Li py 95 1.392577 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.675748D-01 - MO Center= -4.4D-02, 2.7D-01, 3.5D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.676266D-01 + MO Center= -5.0D-02, 2.8D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.013021 6 Li s 14 2.946227 1 Li s - 94 1.013776 6 Li s 123 -0.965061 7 Li s - 98 0.948727 6 Li s 127 -0.781743 7 Li s - 65 -0.726394 5 Li s 69 -0.589474 5 Li s - 112 -0.579666 6 Li dxx 125 -0.574732 7 Li py + 102 -2.983044 6 Li s 14 2.929398 1 Li s + 94 1.010548 6 Li s 123 -0.968702 7 Li s + 98 0.945268 6 Li s 127 -0.785008 7 Li s + 65 -0.724843 5 Li s 69 -0.588431 5 Li s + 112 -0.579302 6 Li dxx 125 -0.576296 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.685098D-01 - MO Center= 6.7D-02, 3.1D-02, -3.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.685419D-01 + MO Center= 7.1D-02, 3.1D-02, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.119549 5 Li s 131 -6.035795 7 Li s - 65 -1.945134 5 Li s 123 1.837388 7 Li s - 32 -1.597533 2 H s 52 1.582827 4 H s - 69 -1.562543 5 Li s 127 1.461978 7 Li s - 75 -1.132372 5 Li py 133 1.102213 7 Li py + 73 6.129404 5 Li s 131 -6.045753 7 Li s + 65 -1.946213 5 Li s 123 1.835918 7 Li s + 32 -1.597052 2 H s 52 1.581677 4 H s + 69 -1.564624 5 Li s 127 1.461741 7 Li s + 75 -1.134705 5 Li py 133 1.104284 7 Li py - Vector 87 Occ=0.000000D+00 E= 3.720578D-01 + Vector 87 Occ=0.000000D+00 E= 3.720760D-01 MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.776912 1 Li s 73 -5.142539 5 Li s - 131 -5.160641 7 Li s 10 -3.926669 1 Li s - 6 -3.493005 1 Li s 69 2.938406 5 Li s - 127 2.943810 7 Li s 94 -2.823357 6 Li s - 98 -2.758414 6 Li s 27 1.771173 1 Li dyy + 14 9.790154 1 Li s 73 -5.149743 5 Li s + 131 -5.168727 7 Li s 10 -3.926028 1 Li s + 6 -3.493037 1 Li s 69 2.937384 5 Li s + 127 2.942982 7 Li s 94 -2.822933 6 Li s + 98 -2.758912 6 Li s 27 1.771161 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.777392D-01 + Vector 88 Occ=0.000000D+00 E= 3.777578D-01 MO Center= 4.5D-02, 3.9D-01, 7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.664410 7 Li s 73 1.655100 5 Li s - 66 1.130090 5 Li px 126 -1.126517 7 Li pz - 124 -0.771334 7 Li px 68 0.741015 5 Li pz - 70 -0.699293 5 Li px 130 0.693731 7 Li pz - 62 -0.676585 5 Li px 122 0.671341 7 Li pz + 131 -1.666901 7 Li s 73 1.657372 5 Li s + 66 1.130066 5 Li px 126 -1.126536 7 Li pz + 124 -0.771440 7 Li px 68 0.741108 5 Li pz + 70 -0.699578 5 Li px 130 0.693999 7 Li pz + 62 -0.676640 5 Li px 122 0.671401 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.851027D-01 + Vector 89 Occ=0.000000D+00 E= 3.851230D-01 MO Center= -7.0D-02, -1.1D+00, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.514705 1 Li s 94 -2.299038 6 Li s - 10 2.127054 1 Li s 98 -1.881586 6 Li s - 24 -1.558226 1 Li dxx 29 -1.556339 1 Li dzz - 102 -1.534554 6 Li s 27 -1.462402 1 Li dyy - 112 1.387136 6 Li dxx 117 1.387586 6 Li dzz + 6 2.515255 1 Li s 94 -2.300153 6 Li s + 10 2.128199 1 Li s 98 -1.883029 6 Li s + 24 -1.558498 1 Li dxx 29 -1.556607 1 Li dzz + 102 -1.527202 6 Li s 27 -1.462776 1 Li dyy + 112 1.387745 6 Li dxx 117 1.388197 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.063027D-01 - MO Center= -1.6D-02, -6.8D-01, 2.6D-02, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.063491D-01 + MO Center= -1.7D-02, -6.8D-01, 2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.052628 2 H s 52 2.623033 4 H s - 14 -2.176256 1 Li s 73 1.945775 5 Li s - 102 -1.706145 6 Li s 131 1.665979 7 Li s - 67 1.481927 5 Li py 125 1.479408 7 Li py - 86 -1.405283 5 Li dyy 144 -1.408739 7 Li dyy + 32 3.055770 2 H s 52 2.618346 4 H s + 14 -2.174374 1 Li s 73 1.948853 5 Li s + 102 -1.708559 6 Li s 131 1.663201 7 Li s + 67 1.481661 5 Li py 125 1.479405 7 Li py + 86 -1.405475 5 Li dyy 144 -1.409245 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.079923D-01 - MO Center= -2.9D-02, -1.2D+00, -9.2D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.080133D-01 + MO Center= -2.8D-02, -1.2D+00, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.795580 4 H s 32 4.529051 2 H s - 131 -3.105693 7 Li s 73 2.911791 5 Li s - 97 -2.360197 6 Li pz 95 2.250976 6 Li px - 9 -2.015310 1 Li pz 7 1.985355 1 Li px - 117 1.089174 6 Li dzz 112 -1.016021 6 Li dxx + 52 -4.795973 4 H s 32 4.524555 2 H s + 131 -3.114002 7 Li s 73 2.916615 5 Li s + 97 -2.360569 6 Li pz 95 2.250309 6 Li px + 9 -2.015327 1 Li pz 7 1.985675 1 Li px + 117 1.089288 6 Li dzz 112 -1.015066 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.298766D-01 + Vector 92 Occ=0.000000D+00 E= 4.298931D-01 MO Center= 3.0D-01, -6.1D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.692351 6 Li s 26 1.667573 1 Li dxz - 96 1.438652 6 Li py 8 -1.248975 1 Li py - 114 -1.214202 6 Li dxz 66 -1.081056 5 Li px - 126 -1.069835 7 Li pz 52 -1.050539 4 H s - 95 1.039911 6 Li px 146 1.008052 7 Li dzz + 102 -1.700704 6 Li s 26 1.667174 1 Li dxz + 96 1.439138 6 Li py 8 -1.248355 1 Li py + 114 -1.214104 6 Li dxz 66 -1.080656 5 Li px + 126 -1.069406 7 Li pz 52 -1.049820 4 H s + 95 1.040281 6 Li px 146 1.007654 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.338429D-01 + Vector 93 Occ=0.000000D+00 E= 4.338576D-01 MO Center= -4.3D-01, -6.9D-01, -4.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.472789 4 H s 114 -1.463765 6 Li dxz - 32 1.439151 2 H s 8 -1.222415 1 Li py - 67 1.180794 5 Li py 125 1.176952 7 Li py - 7 1.147843 1 Li px 9 1.138538 1 Li pz - 86 -1.054650 5 Li dyy 144 -1.049374 7 Li dyy + 52 1.472065 4 H s 114 -1.463787 6 Li dxz + 32 1.438239 2 H s 8 -1.223127 1 Li py + 67 1.180346 5 Li py 125 1.176520 7 Li py + 7 1.147947 1 Li px 9 1.138712 1 Li pz + 86 -1.054259 5 Li dyy 144 -1.048999 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.584375D-01 + Vector 94 Occ=0.000000D+00 E= 4.584470D-01 MO Center= 7.9D-02, -9.6D-01, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.981584 2 H s 52 -2.886680 4 H s - 33 -2.306232 2 H s 53 2.218372 4 H s - 67 -2.073388 5 Li py 125 2.048062 7 Li py - 86 1.622978 5 Li dyy 144 -1.602256 7 Li dyy - 88 1.419218 5 Li dzz 141 -1.404089 7 Li dxx + 32 2.984130 2 H s 52 -2.888967 4 H s + 33 -2.307150 2 H s 53 2.219304 4 H s + 67 -2.073412 5 Li py 125 2.048141 7 Li py + 86 1.623116 5 Li dyy 144 -1.602435 7 Li dyy + 88 1.418856 5 Li dzz 141 -1.403744 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.748017D-01 + Vector 95 Occ=0.000000D+00 E= 4.748021D-01 MO Center= -1.4D-02, -1.1D+00, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.092601 4 H s 33 5.031764 2 H s - 52 -3.519123 4 H s 32 -3.486930 2 H s - 69 -2.465832 5 Li s 127 -2.433752 7 Li s - 98 -1.728258 6 Li s 24 1.352737 1 Li dxx - 29 1.350271 1 Li dzz 8 1.326881 1 Li py + 53 5.093368 4 H s 33 5.032460 2 H s + 52 -3.520215 4 H s 32 -3.488198 2 H s + 69 -2.465983 5 Li s 127 -2.433939 7 Li s + 98 -1.729268 6 Li s 24 1.352493 1 Li dxx + 29 1.349890 1 Li dzz 8 1.326427 1 Li py - Vector 96 Occ=0.000000D+00 E= 4.782634D-01 + Vector 96 Occ=0.000000D+00 E= 4.782581D-01 MO Center= -2.2D-01, -1.1D+00, -2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.395423 1 Li pz 7 2.321097 1 Li px - 97 1.570549 6 Li pz 95 -1.552100 6 Li px - 126 -1.328219 7 Li pz 28 -1.311868 1 Li dyz - 66 1.314777 5 Li px 25 1.288229 1 Li dxy - 84 -1.045231 5 Li dxy 145 1.048745 7 Li dyz + 9 -2.395115 1 Li pz 7 2.320586 1 Li px + 97 1.570904 6 Li pz 95 -1.552364 6 Li px + 126 -1.328045 7 Li pz 28 -1.311718 1 Li dyz + 66 1.314424 5 Li px 25 1.287981 1 Li dxy + 84 -1.044980 5 Li dxy 145 1.048671 7 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.894673D-01 + Vector 97 Occ=0.000000D+00 E= 4.894940D-01 MO Center= 5.9D-02, 1.5D+00, 6.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.305770 3 H s 149 -3.204313 8 H s - 43 -2.758348 3 H s 102 -2.725065 6 Li s - 150 2.618224 8 H s 14 1.938785 1 Li s - 95 1.797091 6 Li px 97 1.775105 6 Li pz - 112 -1.689393 6 Li dxx 117 -1.674554 6 Li dzz + 42 3.306818 3 H s 149 -3.205331 8 H s + 43 -2.759423 3 H s 102 -2.732160 6 Li s + 150 2.619225 8 H s 14 1.944004 1 Li s + 95 1.796318 6 Li px 97 1.774345 6 Li pz + 112 -1.688312 6 Li dxx 117 -1.673476 6 Li dzz - Vector 98 Occ=0.000000D+00 E= 5.279119D-01 - MO Center= -5.7D-02, -9.1D-02, -4.4D-02, r^2= 9.2D+00 + Vector 98 Occ=0.000000D+00 E= 5.279474D-01 + MO Center= -5.6D-02, -9.0D-02, -4.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.233459 5 Li s 131 -3.219320 7 Li s - 33 -2.365861 2 H s 53 2.339415 4 H s - 123 -1.758331 7 Li s 65 1.742919 5 Li s - 32 1.480414 2 H s 52 -1.448332 4 H s - 67 1.308045 5 Li py 125 -1.291219 7 Li py + 73 3.236956 5 Li s 131 -3.222848 7 Li s + 33 -2.365636 2 H s 53 2.339078 4 H s + 123 -1.758644 7 Li s 65 1.743102 5 Li s + 32 1.479841 2 H s 52 -1.447648 4 H s + 67 1.308826 5 Li py 125 -1.291983 7 Li py + + Vector 99 Occ=0.000000D+00 E= 5.342932D-01 + MO Center= -1.6D-04, 4.2D-01, -6.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.776277 6 Li s 14 10.439344 1 Li s + 95 -3.080916 6 Li px 97 -3.057434 6 Li pz + 7 -3.041957 1 Li px 9 -3.020030 1 Li pz + 43 -2.753503 3 H s 112 2.753886 6 Li dxx + 117 2.736154 6 Li dzz 24 -2.695968 1 Li dxx + + Vector 100 Occ=0.000000D+00 E= 6.128208D-01 + MO Center= 2.0D-02, -1.4D-01, 1.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.968189 6 Li s 6 2.934411 1 Li s + 33 2.370364 2 H s 53 2.359386 4 H s + 102 1.680702 6 Li s 112 -1.595519 6 Li dxx + 117 -1.596342 6 Li dzz 24 -1.483099 1 Li dxx + 29 -1.487002 1 Li dzz 98 -1.344046 6 Li s + + Vector 101 Occ=0.000000D+00 E= 6.460023D-01 + MO Center= 3.9D-02, 1.4D+00, 5.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.657270 7 Li s 65 1.641813 5 Li s + 73 1.604254 5 Li s 131 -1.584905 7 Li s + 88 -1.021753 5 Li dzz 141 1.016776 7 Li dxx + 32 0.969975 2 H s 68 -0.959331 5 Li pz + 52 -0.948267 4 H s 124 0.942284 7 Li px + + Vector 102 Occ=0.000000D+00 E= 7.435809D-01 + MO Center= 6.6D-03, -8.7D-01, -4.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.164368 4 H s 32 3.050084 2 H s + 65 -0.940285 5 Li s 123 0.869736 7 Li s + 29 -0.836702 1 Li dzz 112 -0.765009 6 Li dxx + 73 -0.695739 5 Li s 9 -0.692162 1 Li pz + 24 0.654901 1 Li dxx 88 0.654659 5 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.463810D-01 + MO Center= -5.8D-02, 7.1D-01, -7.1D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.822108 1 Li s 6 2.420024 1 Li s + 94 2.202937 6 Li s 131 -2.148557 7 Li s + 73 -2.098903 5 Li s 8 -1.901692 1 Li py + 27 -1.829539 1 Li dyy 126 -1.766625 7 Li pz + 66 -1.687505 5 Li px 24 -1.657894 1 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.667982D-01 + MO Center= 3.0D-02, -1.0D+00, 1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.882476 1 Li dxx 7 0.866160 1 Li px + 112 0.847921 6 Li dxx 9 -0.839971 1 Li pz + 29 -0.837846 1 Li dzz 117 -0.831508 6 Li dzz + 97 0.736808 6 Li pz 95 -0.719665 6 Li px + 37 -0.632481 2 H px 59 0.625967 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.828126D-01 + MO Center= 1.1D-02, -9.4D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.572049 1 Li s 102 -3.391840 6 Li s + 94 2.078422 6 Li s 7 -1.299960 1 Li px + 9 -1.289580 1 Li pz 6 -1.276553 1 Li s + 95 -1.178793 6 Li px 97 -1.161058 6 Li pz + 43 -0.864012 3 H s 10 0.847173 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.243792D-01 + MO Center= 9.6D-02, 1.9D+00, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.400814 1 Li s 73 -1.635390 5 Li s + 131 -1.611167 7 Li s 123 -1.363637 7 Li s + 65 -1.335028 5 Li s 149 -1.318759 8 H s + 9 -1.167622 1 Li pz 7 -1.155472 1 Li px + 42 -1.144243 3 H s 148 0.984348 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.293644D-01 + MO Center= 8.0D-02, 2.0D+00, 9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 -0.812519 8 H px 47 0.806231 3 H px + 156 0.800728 8 H pz 49 -0.789612 3 H pz + 7 0.516603 1 Li px 97 0.489249 6 Li pz + 95 -0.469977 6 Li px 9 -0.460427 1 Li pz + 66 0.431048 5 Li px 126 -0.376506 7 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.479104D-01 + MO Center= 6.5D-02, 1.8D+00, 7.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.020824 6 Li s 14 -1.316764 1 Li s + 95 1.181771 6 Li px 48 1.152441 3 H py + 97 1.155911 6 Li pz 6 1.094444 1 Li s + 10 1.029145 1 Li s 42 -1.032743 3 H s + 155 -0.889262 8 H py 96 -0.876622 6 Li py + + Vector 109 Occ=0.000000D+00 E= 8.608495D-01 + MO Center= -1.3D-01, -5.6D-01, 1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.482495 2 H s 52 -3.225224 4 H s + 123 -2.628337 7 Li s 65 2.394310 5 Li s + 125 1.227715 7 Li py 67 -1.167862 5 Li py + 142 1.068263 7 Li dxy 87 -1.023850 5 Li dyz + 33 -0.976058 2 H s 145 -0.962296 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.710379D-01 + MO Center= 1.1D-01, -2.4D-01, -1.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.940266 4 H s 32 2.616330 2 H s + 65 -2.623792 5 Li s 123 -2.365143 7 Li s + 83 0.848987 5 Li dxx 88 0.828374 5 Li dzz + 14 -0.815620 1 Li s 58 0.812663 4 H py + 146 0.773362 7 Li dzz 141 0.767696 7 Li dxx + + Vector 111 Occ=0.000000D+00 E= 8.838862D-01 + MO Center= -8.1D-05, -7.1D-01, -4.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.822763 2 H s 52 1.780780 4 H s + 33 -1.285910 2 H s 53 -1.270768 4 H s + 94 -1.061641 6 Li s 65 0.818478 5 Li s + 123 0.807868 7 Li s 6 -0.730039 1 Li s + 127 0.696526 7 Li s 69 0.691811 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.097943D+00 + MO Center= -8.2D-02, 3.6D-01, -3.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.941302 5 Li dxy 139 -0.943888 7 Li dyz + 136 -0.869322 7 Li dxy 81 0.840388 5 Li dyz + 84 -0.613688 5 Li dxy 145 0.612126 7 Li dyz + 142 0.539225 7 Li dxy 87 -0.521579 5 Li dyz + 9 -0.319617 1 Li pz 7 0.312370 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.110926D+00 + MO Center= -3.1D-02, 3.2D-01, -6.8D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.189311 6 Li s 10 -0.947802 1 Li s + 78 -0.933333 5 Li dxy 139 -0.911262 7 Li dyz + 81 -0.891668 5 Li dyz 136 -0.893944 7 Li dxy + 84 0.585314 5 Li dxy 150 -0.580081 8 H s + 145 0.569585 7 Li dyz 87 0.537876 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.116077D+00 + MO Center= 3.5D-02, 2.5D-01, 5.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.683136 7 Li dxx 82 0.673411 5 Li dzz + 97 -0.655334 6 Li pz 95 0.647839 6 Li px + 141 0.613728 7 Li dxx 88 -0.606631 5 Li dzz + 33 0.534927 2 H s 53 -0.525672 4 H s + 142 -0.472772 7 Li dxy 87 0.465453 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.121054D+00 + MO Center= -2.5D-01, 2.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.072872 2 H s 53 -1.004485 4 H s + 145 0.777867 7 Li dyz 84 -0.762888 5 Li dxy + 9 -0.733011 1 Li pz 7 0.713089 1 Li px + 139 -0.647700 7 Li dyz 78 0.632346 5 Li dxy + 140 -0.609528 7 Li dzz 77 0.599439 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.127376D+00 + MO Center= 1.8D-01, 1.7D-01, 1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.929045 6 Li s 14 -1.233109 1 Li s + 53 -0.960071 4 H s 73 0.962073 5 Li s + 131 0.940210 7 Li s 33 -0.924662 2 H s + 94 0.777133 6 Li s 102 -0.773827 6 Li s + 79 0.764105 5 Li dxz 137 0.736370 7 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.131131D+00 + MO Center= -3.2D-01, -1.7D-01, -3.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.664993 1 Li s 6 1.412652 1 Li s + 102 -1.276711 6 Li s 98 -0.987945 6 Li s + 73 0.789260 5 Li s 53 -0.781686 4 H s + 33 -0.762080 2 H s 131 0.764337 7 Li s + 11 0.641803 1 Li px 13 0.625954 1 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.141661D+00 + MO Center= -2.9D-02, -1.4D-01, -2.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.247658 5 Li s 123 -2.230983 7 Li s + 69 1.583095 5 Li s 127 -1.587174 7 Li s + 131 1.396623 7 Li s 73 -1.380795 5 Li s + 137 -1.097681 7 Li dxz 79 1.091337 5 Li dxz + 53 -0.813026 4 H s 33 0.799251 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.151017D+00 + MO Center= 1.6D-02, -4.8D-01, 1.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.040836 6 Li s 10 1.877760 1 Li s + 14 -1.445071 1 Li s 69 -1.336352 5 Li s + 73 1.342738 5 Li s 127 -1.325149 7 Li s + 131 1.328136 7 Li s 102 -1.278048 6 Li s + 33 -1.184414 2 H s 53 -1.168288 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.161582D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.346876 6 Li s 6 3.079106 1 Li s + 115 1.448397 6 Li dyy 98 -1.389217 6 Li s + 10 1.365402 1 Li s 27 -1.327418 1 Li dyy + 114 -1.176422 6 Li dxz 26 1.099489 1 Li dxz + 108 1.002750 6 Li dxz 20 -0.928754 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.176444D+00 + MO Center= -3.0D-01, -9.3D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.150785 7 Li s 69 2.055325 5 Li s + 123 1.732290 7 Li s 65 1.687425 5 Li s + 98 -1.301235 6 Li s 33 -1.277618 2 H s + 94 -1.275199 6 Li s 53 -1.007083 4 H s + 10 -0.825607 1 Li s 20 -0.719262 1 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.177152D+00 + MO Center= 6.9D-01, -7.3D-01, 5.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.075595 4 H s 110 1.046279 6 Li dyz + 107 -0.891282 6 Li dxy 33 -0.813268 2 H s + 116 -0.762474 6 Li dyz 113 0.645000 6 Li dxy + 137 -0.585602 7 Li dxz 69 -0.579747 5 Li s + 79 0.551913 5 Li dxz 7 -0.536564 1 Li px + + Vector 123 Occ=0.000000D+00 E= 1.185631D+00 + MO Center= -7.7D-01, -9.6D-01, -7.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.076192 1 Li dxy 22 -1.070431 1 Li dyz + 53 -0.944616 4 H s 33 0.888246 2 H s + 25 -0.832783 1 Li dxy 28 0.830838 1 Li dyz + 95 0.528002 6 Li px 97 -0.517390 6 Li pz + 65 0.496018 5 Li s 131 0.467652 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.199454D+00 + MO Center= -3.9D-02, -1.1D+00, -4.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.931456 1 Li s 6 1.792171 1 Li s + 102 1.749981 6 Li s 94 -1.707901 6 Li s + 10 1.353521 1 Li s 98 -1.091405 6 Li s + 114 -1.020446 6 Li dxz 26 0.946073 1 Li dxz + 7 0.901717 1 Li px 108 0.900454 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.207061D+00 + MO Center= 2.1D-01, -6.9D-01, 2.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.827289 6 Li s 107 0.767487 6 Li dxy + 110 0.764644 6 Li dyz 148 0.651607 8 H s + 65 0.642202 5 Li s 108 0.642318 6 Li dxz + 123 0.632615 7 Li s 41 -0.603763 3 H s + 113 -0.528477 6 Li dxy 116 -0.526614 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.220882D+00 + MO Center= -2.3D-01, -5.3D-01, -2.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.941499 7 Li s 65 1.913017 5 Li s + 32 1.251930 2 H s 52 1.241819 4 H s + 94 1.198166 6 Li s 6 1.018059 1 Li s + 33 -0.905483 2 H s 53 -0.908044 4 H s + 144 -0.805922 7 Li dyy 86 -0.788462 5 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.269372D+00 + MO Center= 2.8D-01, -8.6D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.744018 5 Li s 123 -1.656109 7 Li s + 83 -0.815148 5 Li dxx 146 0.791937 7 Li dzz + 110 0.728885 6 Li dyz 107 -0.716589 6 Li dxy + 86 -0.680224 5 Li dyy 144 0.651511 7 Li dyy + 88 -0.644842 5 Li dzz 81 0.634826 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.288083D+00 + MO Center= -1.1D-01, -1.0D+00, -7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.009565 7 Li s 65 2.714985 5 Li s + 20 1.310828 1 Li dxz 14 1.212223 1 Li s + 108 1.168451 6 Li dxz 10 -1.126742 1 Li s + 131 -1.091412 7 Li s 73 -1.054368 5 Li s + 127 1.003232 7 Li s 69 0.970458 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.288896D+00 + MO Center= -5.6D-01, -8.5D-01, -6.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.682651 5 Li s 123 -2.415720 7 Li s + 88 -1.035625 5 Li dzz 86 -0.996947 5 Li dyy + 141 0.992962 7 Li dxx 83 -0.965624 5 Li dxx + 144 0.919522 7 Li dyy 146 0.913195 7 Li dzz + 22 0.729105 1 Li dyz 19 -0.689737 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.309331D+00 + MO Center= 2.8D-01, -7.5D-01, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.658066 6 Li dxx 73 -0.638105 5 Li s + 111 -0.632055 6 Li dzz 131 0.592793 7 Li s + 148 0.588014 8 H s 41 -0.584526 3 H s + 80 0.537934 5 Li dyy 138 -0.521689 7 Li dyy + 139 -0.479067 7 Li dyz 78 0.457528 5 Li dxy + + Vector 131 Occ=0.000000D+00 E= 1.309922D+00 + MO Center= 1.1D-01, 2.2D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.712356 3 H s 148 -5.734578 8 H s + 47 2.672237 3 H px 154 2.679695 8 H px + 156 2.650901 8 H pz 49 2.636442 3 H pz + 102 -1.869442 6 Li s 6 -1.610325 1 Li s + 14 1.612025 1 Li s 42 1.530761 3 H s + + Vector 132 Occ=0.000000D+00 E= 1.331364D+00 + MO Center= -8.9D-03, -3.5D-01, -3.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.860434 1 Li s 94 1.359892 6 Li s + 14 -1.282102 1 Li s 73 1.040612 5 Li s + 131 1.029349 7 Li s 41 -1.002169 3 H s + 8 0.871918 1 Li py 68 -0.813345 5 Li pz + 126 0.795197 7 Li pz 66 0.790460 5 Li px + + Vector 133 Occ=0.000000D+00 E= 1.454533D+00 + MO Center= -1.4D-01, -1.4D-01, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.281146 7 Li s 65 13.171731 5 Li s + 6 10.234890 1 Li s 94 8.358333 6 Li s + 141 -4.450688 7 Li dxx 144 -4.457812 7 Li dyy + 86 -4.424885 5 Li dyy 88 -4.419500 5 Li dzz + 146 -4.438732 7 Li dzz 83 -4.396324 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.487371D+00 + MO Center= -6.1D-02, 5.7D-01, -6.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.957154 5 Li s 123 -16.922275 7 Li s + 86 -5.689445 5 Li dyy 144 5.671602 7 Li dyy + 83 -5.640051 5 Li dxx 88 -5.663020 5 Li dzz + 141 5.645965 7 Li dxx 146 5.638493 7 Li dzz + 61 -2.902794 5 Li s 119 2.896650 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.543745D+00 + MO Center= 8.4D-01, -1.0D+00, 8.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.976063 6 Li s 65 -8.350939 5 Li s + 123 -8.301542 7 Li s 112 -7.347603 6 Li dxx + 117 -7.338542 6 Li dzz 115 -7.176415 6 Li dyy + 6 5.635224 1 Li s 90 -3.627650 6 Li s + 109 -3.542880 6 Li dyy 106 -3.435275 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.554951D+00 + MO Center= -8.2D-01, -1.2D+00, -8.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 21.169202 1 Li s 94 -8.709856 6 Li s + 24 -7.632984 1 Li dxx 29 -7.621521 1 Li dzz + 27 -7.225897 1 Li dyy 65 -5.230301 5 Li s + 123 -5.133181 7 Li s 2 -3.721671 1 Li s + 21 -3.676151 1 Li dyy 18 -3.518871 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.269868D+00 + MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.179083 1 Li s 73 -1.874428 5 Li s + 131 -1.868646 7 Li s 148 1.597853 8 H s + 41 1.507409 3 H s 102 1.400200 6 Li s + 42 -1.289368 3 H s 149 -1.256026 8 H s + 147 -1.126787 8 H s 40 -1.114910 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.321611D+00 + MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.605576 3 H s 148 -3.574666 8 H s + 102 3.150357 6 Li s 14 -2.775829 1 Li s + 42 -2.136683 3 H s 149 2.084957 8 H s + 43 1.710871 3 H s 150 -1.633753 8 H s + 40 -1.120065 3 H s 147 1.104654 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366889D+00 + MO Center= 8.6D-03, -1.2D+00, -1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.986572 2 H s 52 -2.999449 4 H s + 51 1.982416 4 H s 31 -1.967640 2 H s + 53 1.384728 4 H s 33 -1.362729 2 H s + 50 -1.166800 4 H s 30 1.157900 2 H s + 131 -0.665498 7 Li s 73 0.661262 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.375792D+00 + MO Center= -8.8D-03, -1.1D+00, -4.7D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.677464 2 H s 52 2.648622 4 H s + 33 -2.058538 2 H s 53 -2.048973 4 H s + 31 -1.978518 2 H s 51 -1.963072 4 H s + 30 1.165267 2 H s 50 1.156530 4 H s + 6 0.731135 1 Li s 98 0.702181 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.168494D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.656596 3 H s 148 0.653953 8 H s + 44 0.528568 3 H px 151 -0.524199 8 H px + 46 0.521533 3 H pz 153 -0.516726 8 H pz + 42 -0.476792 3 H s 149 -0.453746 8 H s + 14 0.415617 1 Li s 69 -0.416101 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.645196D+00 + MO Center= 1.0D-01, 2.4D+00, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.711550 5 Li s 123 -0.704252 7 Li s + 153 0.614041 8 H pz 46 0.609758 3 H pz + 151 -0.605577 8 H px 44 -0.601640 3 H px + 49 -0.355553 3 H pz 156 -0.354133 8 H pz + 47 0.350780 3 H px 154 0.349068 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.700796D+00 + MO Center= 1.3D-01, 2.2D+00, 1.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.413295 5 Li s 123 1.414784 7 Li s + 152 0.897056 8 H py 45 0.796488 3 H py + 88 -0.703990 5 Li dzz 141 -0.694743 7 Li dxx + 146 -0.695615 7 Li dzz 83 -0.689141 5 Li dxx + 14 -0.663713 1 Li s 155 -0.549616 8 H py + + Vector 144 Occ=0.000000D+00 E= 3.776644D+00 + MO Center= -7.7D-03, -9.5D-01, -1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.393794 2 H s 52 -1.390983 4 H s + 35 -0.633192 2 H py 55 0.627907 4 H py + 65 0.627675 5 Li s 123 -0.608574 7 Li s + 38 0.478939 2 H py 58 -0.475771 4 H py + 56 0.444201 4 H pz 34 -0.435971 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.787251D+00 + MO Center= 1.1D-01, 2.2D+00, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.633684 8 H pz 151 -0.625593 8 H px + 46 -0.617481 3 H pz 44 0.609252 3 H px + 156 -0.479251 8 H pz 154 0.473327 8 H px + 49 0.469414 3 H pz 47 -0.463318 3 H px + 32 -0.285147 2 H s 52 0.285041 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.790771D+00 + MO Center= 1.8D-02, 9.3D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.362046 6 Li s 6 -0.849897 1 Li s + 45 -0.784220 3 H py 14 0.706896 1 Li s + 10 0.610164 1 Li s 102 -0.592669 6 Li s + 48 0.589699 3 H py 152 0.589740 8 H py + 98 -0.548913 6 Li s 155 -0.455215 8 H py + + Vector 147 Occ=0.000000D+00 E= 3.822645D+00 + MO Center= 5.9D-02, 2.9D-01, 3.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.656934 1 Li s 102 -1.594931 6 Li s + 7 -0.652985 1 Li px 95 -0.645992 6 Li px + 97 -0.639252 6 Li pz 9 -0.634208 1 Li pz + 152 -0.598925 8 H py 45 0.568959 3 H py + 54 0.517616 4 H px 36 0.495041 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.827732D+00 + MO Center= 4.5D-03, -1.0D+00, -1.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.361235 2 H s 52 1.365367 4 H s + 65 -1.181723 5 Li s 123 -1.179172 7 Li s + 6 -1.104300 1 Li s 35 -0.829579 2 H py + 55 -0.826784 4 H py 38 0.657009 2 H py + 58 0.655399 4 H py 94 -0.587989 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.851392D+00 + MO Center= -1.4D-02, -1.1D+00, 1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.784241 2 H pz 54 -0.782484 4 H px + 39 -0.611457 2 H pz 57 0.609971 4 H px + 9 -0.429778 1 Li pz 7 0.413790 1 Li px + 34 0.415328 2 H px 56 -0.387990 4 H pz + 37 -0.321940 2 H px 59 0.300522 4 H pz + + Vector 150 Occ=0.000000D+00 E= 3.885045D+00 + MO Center= 1.7D-03, -1.2D+00, -2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.664446 4 H pz 34 0.659738 2 H px + 55 0.622059 4 H py 35 -0.612981 2 H py + 59 0.545178 4 H pz 37 -0.541146 2 H px + 58 -0.541161 4 H py 38 0.532919 2 H py + 73 -0.450219 5 Li s 131 0.451527 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.950949D+00 + MO Center= 2.5D-03, -1.2D+00, 4.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.858405 6 Li s 6 0.737995 1 Li s + 56 0.633086 4 H pz 34 0.626318 2 H px + 36 -0.577606 2 H pz 59 -0.568602 4 H pz + 37 -0.562464 2 H px 54 -0.559993 4 H px + 39 0.519417 2 H pz 57 0.503873 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.306438D+00 + MO Center= -1.2D-01, 5.1D-01, -9.8D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.203392 7 Li s 65 3.116156 5 Li s + 118 1.173049 7 Li s 60 -1.139839 5 Li s + 119 -0.942381 7 Li s 61 0.915171 5 Li s + 73 0.828490 5 Li s 131 -0.818913 7 Li s + 144 0.822369 7 Li dyy 141 0.816986 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.316966D+00 + MO Center= 9.9D-03, 4.0D-01, -8.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.962485 5 Li s 123 2.875743 7 Li s + 60 -1.139987 5 Li s 118 -1.107590 7 Li s + 61 0.942169 5 Li s 119 0.915785 7 Li s + 6 -0.812556 1 Li s 94 0.792146 6 Li s + 86 -0.727233 5 Li dyy 144 -0.706104 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.334953D+00 + MO Center= -8.0D-02, -1.3D+00, -9.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.228804 1 Li s 94 -3.167676 6 Li s + 1 -1.134338 1 Li s 89 1.075741 6 Li s + 2 0.892853 1 Li s 27 -0.843551 1 Li dyy + 24 -0.830883 1 Li dxx 29 -0.832188 1 Li dzz + 90 -0.834404 6 Li s 112 0.806574 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.383474D+00 + MO Center= 4.1D-04, -1.4D+00, -6.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.946328 6 Li s 6 2.874582 1 Li s + 89 -1.142079 6 Li s 1 -1.117033 1 Li s + 90 0.943007 6 Li s 2 0.926636 1 Li s + 112 -0.783991 6 Li dxx 117 -0.783961 6 Li dzz + 24 -0.745966 1 Li dxx 29 -0.745715 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.969039D+00 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.529271 8 H s 41 1.521239 3 H s + 102 -0.968012 6 Li s 47 0.944526 3 H px + 154 0.946266 8 H px 14 0.933175 1 Li s + 49 0.931400 3 H pz 156 0.933303 8 H pz + 42 0.816652 3 H s 44 -0.810832 3 H px alpha - beta orbital overlaps @@ -57223,27 +89666,27 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 11 12 15 16 21 17 18 20 - overlap 0.691 0.965 0.679 0.906 0.982 0.915 0.595 0.545 0.831 0.835 + overlap 0.691 0.965 0.679 0.905 0.982 0.915 0.596 0.545 0.834 0.835 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 19 24 26 27 23 25 28 29 30 - overlap 0.628 0.748 0.764 0.920 0.674 0.665 0.708 0.915 0.798 0.954 + beta 23 19 24 26 27 22 25 28 29 30 + overlap 0.667 0.754 0.761 0.919 0.686 0.676 0.717 0.919 0.791 0.927 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 34 36 37 38 41 39 - overlap 0.855 0.971 0.806 0.734 0.806 0.738 0.817 0.919 0.640 0.906 + beta 32 31 33 35 36 34 37 38 40 39 + overlap 0.838 0.972 0.819 0.735 0.641 0.811 0.721 0.908 0.791 0.928 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 48 46 47 50 49 - overlap 0.697 0.901 0.748 0.781 0.947 0.865 0.843 0.884 0.856 0.925 + beta 41 42 43 44 45 48 46 47 50 49 + overlap 0.842 0.900 0.761 0.794 0.944 0.869 0.841 0.886 0.880 0.951 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 54 53 55 56 52 58 57 59 60 - overlap 0.765 0.681 0.968 0.652 0.894 0.808 0.876 0.793 0.838 0.929 + overlap 0.770 0.677 0.968 0.651 0.894 0.809 0.877 0.793 0.838 0.930 alpha 61 62 63 64 65 66 67 68 69 70 @@ -57253,12 +89696,12 @@ task dft frequencies numerical alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.956 0.940 0.944 0.958 0.968 0.847 0.842 0.861 0.865 0.863 + overlap 0.956 0.940 0.944 0.958 0.968 0.848 0.843 0.861 0.864 0.863 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 85 88 87 89 90 - overlap 0.957 0.849 0.994 0.797 0.954 0.889 0.953 0.892 0.760 0.831 + overlap 0.957 0.850 0.994 0.797 0.953 0.889 0.953 0.892 0.760 0.832 alpha 91 92 93 94 95 96 97 98 99 100 @@ -57273,12 +89716,12 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 115 117 114 118 116 119 120 - overlap 0.971 0.831 0.794 0.860 0.665 0.719 0.791 0.941 0.773 0.708 + overlap 0.971 0.831 0.794 0.860 0.665 0.719 0.791 0.941 0.773 0.706 alpha 121 122 123 124 125 126 127 128 129 130 beta 123 121 122 124 125 126 127 128 131 129 - overlap 0.821 0.621 0.989 0.885 0.829 0.913 0.902 0.987 0.954 0.852 + overlap 0.820 0.619 0.989 0.885 0.829 0.913 0.902 0.987 0.953 0.851 alpha 131 132 133 134 135 136 137 138 139 140 @@ -57288,7 +89731,7 @@ task dft frequencies numerical alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 148 147 149 150 - overlap 0.991 0.997 0.979 0.997 1.000 0.990 0.801 0.807 0.999 0.999 + overlap 0.991 0.996 0.979 0.997 1.000 0.990 0.802 0.808 0.999 0.999 alpha 151 152 153 154 155 156 @@ -57303,13 +89746,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.06322058 y = -0.59703540 z = -0.06472272 + x = -0.06319243 y = -0.59683497 z = -0.06469122 moments of inertia (a.u.) ------------------ - 389.902430560943 0.506924846622 98.343935494133 - 0.506924846622 468.748442363578 1.062098399259 - 98.343935494133 1.062098399259 386.472592199123 + 389.879211974646 0.507297127363 98.327392313330 + 0.507297127363 468.703351784451 1.061386987252 + 98.327392313330 1.061386987252 386.448016662149 Multipole analysis of the density --------------------------------- @@ -57318,20 +89761,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.169452 0.667545 0.146272 -0.644365 - 1 0 1 0 0.124310 2.610550 3.000587 -5.486827 - 1 0 0 1 0.177305 0.672595 0.159834 -0.655124 + 1 1 0 0 0.169288 0.667188 0.146165 -0.644065 + 1 0 1 0 0.124284 2.609186 2.999784 -5.484686 + 1 0 0 1 0.177187 0.672247 0.159726 -0.654787 - 2 2 0 0 -3.487361 -62.296871 -45.737578 104.547089 - 2 1 1 0 0.517729 -0.045831 -0.768964 1.332524 - 2 1 0 1 -11.201793 14.380425 20.639719 -46.221936 - 2 0 2 0 -8.219213 -57.560889 -50.817863 100.159539 - 2 0 1 1 0.444176 -0.029152 -0.767437 1.240766 - 2 0 0 2 -3.152128 -62.877491 -46.425744 106.151107 + 2 2 0 0 -3.488602 -62.291372 -45.733888 104.536657 + 2 1 1 0 0.518165 -0.044825 -0.768308 1.331298 + 2 1 0 1 -11.199564 14.378022 20.636974 -46.214560 + 2 0 2 0 -8.216988 -57.553254 -50.809427 100.145693 + 2 0 1 1 0.444615 -0.028425 -0.767106 1.240146 + 2 0 0 2 -3.153540 -62.872568 -46.422133 106.141161 Line search: - step= 1.00 grad=-2.4D-04 hess=-7.2D-06 energy= -29.691009 mode=negative - new step= 2.00 predicted energy= -29.691268 + step= 1.00 grad=-2.4D-04 hess=-7.5D-06 energy= -29.691008 mode=negative + new step= 2.00 predicted energy= -29.691267 -------- Step 13 @@ -57345,14 +89788,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.19815273 -1.39540235 -1.18714642 - 2 h 1.0000 -1.04897409 -1.18555533 1.05848065 - 3 h 1.0000 -0.18734785 2.54418526 -0.16964269 - 4 h 1.0000 1.05266406 -1.17789403 -1.07275528 - 5 li 3.0000 1.70334572 0.45961187 -1.88799208 - 6 li 3.0000 1.14738014 -1.45999386 1.12145943 - 7 li 3.0000 -1.86223649 0.44366891 1.73895548 - 8 h 1.0000 0.41806774 2.48157164 0.42760038 + 1 li 3.0000 -1.19806658 -1.39522248 -1.18706736 + 2 h 1.0000 -1.04919492 -1.18555425 1.05866253 + 3 h 1.0000 -0.18743636 2.54381356 -0.16971886 + 4 h 1.0000 1.05286651 -1.17792272 -1.07298596 + 5 li 3.0000 1.70322784 0.45982112 -1.88773805 + 6 li 3.0000 1.14728870 -1.45983209 1.12137340 + 7 li 3.0000 -1.86198544 0.44388506 1.73885184 + 8 h 1.0000 0.41804675 2.48120391 0.42758193 Atomic Mass ----------- @@ -57361,13 +89804,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.6508411300 + Effective nuclear repulsion energy (a.u.) 17.6517777930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.7456485011 -6.0358580524 -0.7568120130 + -0.7451651465 -6.0329590716 -0.7562699727 NWChem DFT Module @@ -57401,9 +89844,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -57427,7 +89870,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -57439,1990 +89882,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 905.2 - Time prior to 1st pass: 905.2 + Time after variat. SCF: 64.1 + Time prior to 1st pass: 64.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000043344421 + Grid integrated density: 15.000043416538 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6911576629 -4.73D+01 9.43D-04 5.74D-05 909.4 - 1.38D-04 3.38D-05 - Grid integrated density: 15.000042770373 + d= 0,ls=0.0,diis 1 -29.6911574474 -4.73D+01 9.42D-04 5.70D-05 64.4 + 1.37D-04 3.36D-05 + Grid integrated density: 15.000042842130 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6912295609 -7.19D-05 8.28D-04 8.17D-05 913.5 - 4.46D-05 2.31D-05 - Grid integrated density: 15.000043228682 + d= 0,ls=0.0,diis 2 -29.6912286581 -7.12D-05 8.25D-04 8.13D-05 64.6 + 4.47D-05 2.31D-05 + Grid integrated density: 15.000043299919 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6912302695 -7.09D-07 7.22D-04 5.21D-05 917.6 - 3.41D-05 1.95D-05 - Grid integrated density: 15.000043094569 + d= 0,ls=0.0,diis 3 -29.6912299047 -1.25D-06 7.19D-04 5.16D-05 64.9 + 3.40D-05 1.93D-05 + Grid integrated density: 15.000043166785 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6912837122 -5.34D-05 2.95D-04 2.90D-05 921.8 - 2.35D-05 1.05D-05 - Grid integrated density: 15.000043061876 + d= 0,ls=0.0,diis 4 -29.6912825903 -5.27D-05 2.94D-04 2.88D-05 65.1 + 2.33D-05 1.05D-05 + Grid integrated density: 15.000043134147 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6913282301 -4.45D-05 5.69D-05 5.24D-06 925.9 - 1.62D-05 2.35D-06 - Grid integrated density: 15.000043214658 + d= 0,ls=0.0,diis 5 -29.6913268372 -4.42D-05 5.65D-05 5.22D-06 65.3 + 1.61D-05 2.34D-06 + Grid integrated density: 15.000043285588 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6913328261 -4.60D-06 3.97D-05 5.42D-07 930.1 - 4.91D-06 1.71D-07 - Grid integrated density: 15.000043246497 + d= 0,ls=0.0,diis 6 -29.6913314059 -4.57D-06 3.94D-05 5.44D-07 65.6 + 4.89D-06 1.72D-07 + Grid integrated density: 15.000043317417 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6913333476 -5.22D-07 1.71D-05 2.10D-08 934.3 - 1.67D-06 8.22D-09 - Grid integrated density: 15.000043253898 + d= 0,ls=0.0,diis 7 -29.6913319270 -5.21D-07 1.70D-05 2.10D-08 65.8 + 1.66D-06 8.05D-09 + Grid integrated density: 15.000043324799 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -29.6913333743 -2.68D-08 5.78D-06 2.01D-09 938.6 - 6.91D-07 1.30D-09 + d= 0,ls=0.0,diis 8 -29.6913319535 -2.65D-08 5.75D-06 1.97D-09 66.0 + 6.83D-07 1.28D-09 - Total DFT energy = -29.691333374323 - One electron energy = -73.967499107337 - Coulomb energy = 32.447832958283 - Exchange-Corr. energy = -5.822508355230 - Nuclear repulsion energy = 17.650841129961 + Total DFT energy = -29.691331953451 + One electron energy = -73.969250148700 + Coulomb energy = 32.448641999149 + Exchange-Corr. energy = -5.822501596889 + Nuclear repulsion energy = 17.651777792989 - Numeric. integr. density = 15.000043253898 + Numeric. integr. density = 15.000043324799 - Total iterative time = 33.3s + Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.789392D+00 + Vector 1 Occ=1.000000D+00 E=-1.789393D+00 MO Center= -1.9D+00, 4.4D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587197 7 Li s 119 0.436092 7 Li s + 118 0.587197 7 Li s 119 0.436091 7 Li s + 123 0.088747 7 Li s 144 -0.037007 7 Li dyy + 141 -0.036361 7 Li dxx 146 -0.035778 7 Li dzz + 73 0.035009 5 Li s 131 -0.026246 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.789055D+00 + Vector 2 Occ=1.000000D+00 E=-1.789057D+00 MO Center= 1.7D+00, 4.6D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587195 5 Li s 61 0.436069 5 Li s + 60 0.587196 5 Li s 61 0.436068 5 Li s + 65 0.088805 5 Li s 86 -0.037096 5 Li dyy + 88 -0.036461 5 Li dzz 83 -0.035756 5 Li dxx + 131 0.034967 7 Li s 73 -0.026236 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.759920D+00 + Vector 3 Occ=1.000000D+00 E=-1.759933D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587954 6 Li s 90 0.431279 6 Li s + 89 0.587954 6 Li s 90 0.431278 6 Li s + 94 0.121047 6 Li s 112 -0.047337 6 Li dxx + 117 -0.047288 6 Li dzz 115 -0.046042 6 Li dyy + 102 -0.028824 6 Li s 98 0.025193 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.757202D+00 + Vector 4 Occ=1.000000D+00 E=-1.757216D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588108 1 Li s 2 0.431161 1 Li s + 1 0.588108 1 Li s 2 0.431160 1 Li s + 6 0.117660 1 Li s 24 -0.047044 1 Li dxx + 29 -0.047009 1 Li dzz 27 -0.046091 1 Li dyy + 14 -0.029021 1 Li s 10 0.027805 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.012204D-01 + Vector 5 Occ=1.000000D+00 E=-4.012276D-01 MO Center= 1.1D-01, 2.5D+00, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237286 3 H s 148 0.237883 8 H s - 42 0.197928 3 H s 149 0.196600 8 H s - 40 0.179446 3 H s 147 0.179285 8 H s + 41 0.237279 3 H s 148 0.237873 8 H s + 42 0.197910 3 H s 149 0.196614 8 H s + 40 0.179434 3 H s 147 0.179273 8 H s + 14 -0.097520 1 Li s 73 0.090641 5 Li s + 131 0.090092 7 Li s 102 -0.079770 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.920500D-01 - MO Center= -8.1D-03, -1.0D+00, -1.0D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.920537D-01 + MO Center= -8.2D-03, -1.0D+00, -1.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.228440 2 H s 52 0.227560 4 H s - 6 0.225045 1 Li s 94 0.213252 6 Li s - 31 0.167380 2 H s 51 0.166816 4 H s + 32 0.228415 2 H s 52 0.227526 4 H s + 6 0.225074 1 Li s 94 0.213251 6 Li s + 31 0.167380 2 H s 51 0.166811 4 H s + 65 0.138749 5 Li s 123 0.138478 7 Li s + 30 0.111615 2 H s 50 0.111301 4 H s - Vector 7 Occ=1.000000D+00 E=-2.562037D-01 - MO Center= -2.8D-03, -1.1D+00, -1.6D-02, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.562230D-01 + MO Center= -2.7D-03, -1.1D+00, -1.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.257254 2 H s 52 -0.257581 4 H s - 31 0.189306 2 H s 51 -0.189760 4 H s - 65 -0.170888 5 Li s 123 0.170065 7 Li s + 32 0.257227 2 H s 52 -0.257558 4 H s + 31 0.189305 2 H s 51 -0.189763 4 H s + 65 -0.170877 5 Li s 123 0.170048 7 Li s + 30 0.122892 2 H s 50 -0.123244 4 H s + 97 0.069755 6 Li pz 95 -0.068540 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.621599D-01 - MO Center= -3.3D-01, -2.4D-02, -3.2D-01, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.621727D-01 + MO Center= -3.3D-01, -2.3D-02, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.547180 6 Li s 14 0.540562 1 Li s - 98 -0.529329 6 Li s 10 0.525822 1 Li s - 6 0.243847 1 Li s 94 -0.217771 6 Li s - 150 -0.176081 8 H s + 102 -0.547603 6 Li s 14 0.540763 1 Li s + 98 -0.529482 6 Li s 10 0.525965 1 Li s + 6 0.243822 1 Li s 94 -0.217715 6 Li s + 150 -0.176279 8 H s 149 -0.142021 8 H s + 43 0.138422 3 H s 66 -0.123160 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.510705D-01 - MO Center= 3.2D-01, 6.8D-01, 4.6D-01, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.510716D-01 + MO Center= 3.2D-01, 6.8D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.397164 1 Li s 127 0.251379 7 Li s - 69 0.239783 5 Li s 98 0.210628 6 Li s - 123 0.192311 7 Li s 65 0.184469 5 Li s + 10 0.397284 1 Li s 127 0.251123 7 Li s + 69 0.239488 5 Li s 98 0.210965 6 Li s + 123 0.192348 7 Li s 65 0.184478 5 Li s + 33 -0.143108 2 H s 53 -0.143726 4 H s + 12 0.137967 1 Li py 32 -0.120537 2 H s - Vector 10 Occ=0.000000D+00 E=-1.456320D-01 + Vector 10 Occ=0.000000D+00 E=-1.456345D-01 MO Center= -6.5D-02, 1.3D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.375784 5 Li s 127 -0.364539 7 Li s - 131 -0.326883 7 Li s 73 0.325248 5 Li s - 65 0.215244 5 Li s 123 -0.211695 7 Li s - 71 0.159019 5 Li py 129 -0.156069 7 Li py + 69 0.375563 5 Li s 127 -0.364294 7 Li s + 73 0.327801 5 Li s 131 -0.329325 7 Li s + 65 0.215265 5 Li s 123 -0.211706 7 Li s + 71 0.159121 5 Li py 129 -0.156157 7 Li py + 52 -0.118217 4 H s 32 0.115808 2 H s - Vector 11 Occ=0.000000D+00 E=-1.250853D-01 + Vector 11 Occ=0.000000D+00 E=-1.250877D-01 MO Center= 1.1D-01, -2.9D-01, 8.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.925160 6 Li s 98 0.736188 6 Li s - 73 -0.668797 5 Li s 131 -0.659266 7 Li s - 14 0.464248 1 Li s 33 -0.415626 2 H s - 53 -0.410595 4 H s 70 -0.249169 5 Li px - 130 -0.249143 7 Li pz 6 0.203891 1 Li s + 102 0.927805 6 Li s 98 0.735650 6 Li s + 73 -0.670595 5 Li s 131 -0.660814 7 Li s + 14 0.464900 1 Li s 33 -0.415728 2 H s + 53 -0.410689 4 H s 70 -0.249510 5 Li px + 130 -0.249467 7 Li pz 6 0.203872 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.197527D-01 + Vector 12 Occ=0.000000D+00 E=-1.197540D-01 MO Center= -4.2D-02, -5.9D-02, -4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.272203 5 Li px 130 -0.267175 7 Li pz - 66 0.196091 5 Li px 126 -0.193038 7 Li pz - 124 -0.165101 7 Li px 68 0.160247 5 Li pz - 128 -0.158477 7 Li px 95 0.154849 6 Li px - 97 -0.155169 6 Li pz 72 0.153830 5 Li pz + 70 0.272179 5 Li px 130 -0.267138 7 Li pz + 66 0.196104 5 Li px 126 -0.193047 7 Li pz + 124 -0.165121 7 Li px 68 0.160262 5 Li pz + 128 -0.158558 7 Li px 95 0.154843 6 Li px + 97 -0.155151 6 Li pz 72 0.153905 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.178660D-01 + Vector 13 Occ=0.000000D+00 E=-1.178704D-01 MO Center= -2.3D-01, -2.0D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.909593 1 Li s 73 -0.476975 5 Li s - 131 -0.477317 7 Li s 102 0.396254 6 Li s - 10 0.372638 1 Li s 127 -0.246866 7 Li s - 69 -0.243122 5 Li s 100 -0.225373 6 Li py - 130 0.206381 7 Li pz 70 0.200880 5 Li px + 14 0.911698 1 Li s 73 -0.479175 5 Li s + 131 -0.479605 7 Li s 102 0.398640 6 Li s + 10 0.372702 1 Li s 127 -0.247071 7 Li s + 69 -0.243321 5 Li s 100 -0.225241 6 Li py + 130 0.206233 7 Li pz 70 0.200714 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.043919D-01 + Vector 14 Occ=0.000000D+00 E=-1.044060D-01 MO Center= 1.3D-01, -6.1D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.878902 8 H s 43 0.862379 3 H s - 102 0.385448 6 Li s 100 -0.307582 6 Li py - 6 -0.281962 1 Li s 42 0.265430 3 H s - 149 -0.260198 8 H s 94 0.249149 6 Li s - 11 0.238112 1 Li px 13 0.236277 1 Li pz + 150 -0.879358 8 H s 43 0.862832 3 H s + 102 0.389512 6 Li s 100 -0.307675 6 Li py + 6 -0.282030 1 Li s 42 0.265803 3 H s + 149 -0.260622 8 H s 94 0.249273 6 Li s + 11 0.238221 1 Li px 13 0.236391 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.163232D-02 - MO Center= -1.5D-01, -7.9D-01, -7.9D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.162257D-02 + MO Center= -1.5D-01, -7.9D-01, -7.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.033429 5 Li s 131 -0.991945 7 Li s - 129 0.468951 7 Li py 69 -0.461434 5 Li s - 71 -0.449885 5 Li py 127 0.450021 7 Li s - 72 -0.386520 5 Li pz 128 0.381629 7 Li px - 75 -0.347231 5 Li py 133 0.347118 7 Li py + 73 1.046361 5 Li s 131 -1.004084 7 Li s + 129 0.469883 7 Li py 69 -0.462511 5 Li s + 71 -0.450750 5 Li py 127 0.451116 7 Li s + 72 -0.387039 5 Li pz 128 0.382193 7 Li px + 75 -0.346134 5 Li py 133 0.345822 7 Li py - Vector 16 Occ=0.000000D+00 E=-8.924333D-02 + Vector 16 Occ=0.000000D+00 E=-8.921522D-02 MO Center= 2.0D-01, 2.9D+00, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.747323 1 Li s 131 -2.203701 7 Li s - 73 -2.170712 5 Li s 102 0.975857 6 Li s - 33 -0.890513 2 H s 53 -0.890022 4 H s - 98 0.798250 6 Li s 127 0.601764 7 Li s - 69 0.582469 5 Li s 71 -0.531726 5 Li py + 14 2.743613 1 Li s 131 -2.201359 7 Li s + 73 -2.168523 5 Li s 102 0.974365 6 Li s + 33 -0.893569 2 H s 53 -0.893044 4 H s + 98 0.800305 6 Li s 127 0.602905 7 Li s + 69 0.583540 5 Li s 71 -0.534409 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.864202D-02 + Vector 17 Occ=0.000000D+00 E=-7.862963D-02 MO Center= 1.6D+00, -6.0D-01, 1.6D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.046732 1 Li s 102 -3.164056 6 Li s - 131 -2.243225 7 Li s 73 -2.230852 5 Li s - 98 1.655244 6 Li s 15 0.921572 1 Li px - 17 0.910586 1 Li pz 33 -0.593561 2 H s - 53 -0.592626 4 H s 16 0.518236 1 Li py + 14 7.112432 1 Li s 102 -3.216975 6 Li s + 131 -2.249018 7 Li s 73 -2.237512 5 Li s + 98 1.656167 6 Li s 15 0.929432 1 Li px + 17 0.917892 1 Li pz 33 -0.596077 2 H s + 53 -0.595158 4 H s 16 0.524696 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.737641D-02 + Vector 18 Occ=0.000000D+00 E=-7.735828D-02 MO Center= -1.4D+00, 1.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.440395 6 Li s 73 -2.697942 5 Li s - 131 -2.708107 7 Li s 10 1.563170 1 Li s - 98 -1.094994 6 Li s 103 -0.787177 6 Li px - 105 -0.773609 6 Li pz 53 -0.682088 4 H s - 33 -0.674611 2 H s 69 0.625136 5 Li s + 102 5.524611 6 Li s 73 -2.713142 5 Li s + 131 -2.722943 7 Li s 10 1.563811 1 Li s + 98 -1.093838 6 Li s 103 -0.795683 6 Li px + 105 -0.782015 6 Li pz 53 -0.685408 4 H s + 33 -0.677898 2 H s 69 0.627936 5 Li s - Vector 19 Occ=0.000000D+00 E=-7.170435D-02 - MO Center= 5.3D-01, -7.4D-01, 5.7D-01, r^2= 3.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.166152D-02 + MO Center= 5.4D-01, -7.7D-01, 5.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.185427 2 H s 53 -1.157320 4 H s - 127 -1.039469 7 Li s 69 1.023567 5 Li s - 130 0.832132 7 Li pz 70 -0.816068 5 Li px - 128 -0.723689 7 Li px 72 0.718422 5 Li pz - 105 -0.608421 6 Li pz 103 0.599930 6 Li px + 33 1.188270 2 H s 53 -1.159633 4 H s + 127 -1.034491 7 Li s 69 1.018294 5 Li s + 130 0.834014 7 Li pz 70 -0.817828 5 Li px + 128 -0.725147 7 Li px 72 0.719689 5 Li pz + 105 -0.618499 6 Li pz 103 0.609397 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.075960D-02 + Vector 20 Occ=0.000000D+00 E=-7.073041D-02 MO Center= -4.6D-01, -2.7D+00, -4.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.324777 6 Li s 53 -1.070802 4 H s - 10 -1.051571 1 Li s 33 -1.044304 2 H s - 131 0.410455 7 Li s 101 -0.399352 6 Li pz - 99 -0.397149 6 Li px 71 -0.387295 5 Li py - 129 -0.371040 7 Li py 73 0.331780 5 Li s + 102 1.341854 6 Li s 53 -1.072852 4 H s + 10 -1.059604 1 Li s 33 -1.045730 2 H s + 101 -0.400714 6 Li pz 99 -0.398169 6 Li px + 71 -0.390411 5 Li py 131 0.387375 7 Li s + 129 -0.374177 7 Li py 70 -0.311375 5 Li px - Vector 21 Occ=0.000000D+00 E=-6.857377D-02 - MO Center= -4.9D-01, 2.6D+00, -5.2D-01, r^2= 4.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.849604D-02 + MO Center= -5.0D-01, 2.6D+00, -5.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.307504 5 Li s 131 -3.279941 7 Li s - 69 -1.354151 5 Li s 127 1.350070 7 Li s - 134 0.882072 7 Li pz 74 -0.875205 5 Li px - 33 -0.722761 2 H s 53 0.702969 4 H s - 129 -0.614690 7 Li py 71 0.606687 5 Li py + 73 3.492670 5 Li s 131 -3.456159 7 Li s + 69 -1.381411 5 Li s 127 1.377312 7 Li s + 134 0.909057 7 Li pz 74 -0.902694 5 Li px + 33 -0.748859 2 H s 53 0.729548 4 H s + 129 -0.624463 7 Li py 71 0.616470 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.748844D-02 + Vector 22 Occ=0.000000D+00 E=-6.747439D-02 MO Center= -4.9D-01, 6.8D-01, -4.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.453266 1 Li s 102 -5.909909 6 Li s - 150 -1.863977 8 H s 43 1.750154 3 H s - 16 1.479390 1 Li py 104 -1.288477 6 Li py - 98 -1.257293 6 Li s 10 1.126283 1 Li s - 74 0.852646 5 Li px 134 0.831424 7 Li pz + 14 6.375215 1 Li s 102 -5.886950 6 Li s + 150 -1.869911 8 H s 43 1.756285 3 H s + 16 1.462162 1 Li py 104 -1.279729 6 Li py + 98 -1.263186 6 Li s 10 1.124851 1 Li s + 74 0.840456 5 Li px 134 0.817871 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.316506D-02 - MO Center= 2.2D-01, 9.5D-01, 2.2D-01, r^2= 5.9D+01 + Vector 23 Occ=0.000000D+00 E=-6.307944D-02 + MO Center= 2.3D-01, 9.0D-01, 2.3D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.540653 5 Li s 14 1.521680 1 Li s - 76 -1.249491 5 Li pz 134 1.015445 7 Li pz - 132 0.870769 7 Li px 74 -0.738572 5 Li px - 102 0.620614 6 Li s 131 -0.597602 7 Li s - 99 0.473744 6 Li px 13 0.409357 1 Li pz + 14 2.101778 1 Li s 73 -1.939116 5 Li s + 76 -1.300077 5 Li pz 134 1.043245 7 Li pz + 131 -0.966646 7 Li s 102 0.810024 6 Li s + 132 0.784568 7 Li px 74 -0.664783 5 Li px + 99 0.490546 6 Li px 104 0.436144 6 Li py - Vector 24 Occ=0.000000D+00 E=-6.306304D-02 - MO Center= 7.3D-01, -6.0D-01, 7.2D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.300314D-02 + MO Center= 7.1D-01, -6.5D-01, 7.1D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.764026 1 Li s 131 -7.780430 7 Li s - 73 -7.622153 5 Li s 102 4.679756 6 Li s - 104 2.156454 6 Li py 132 -1.543255 7 Li px - 76 -1.255043 5 Li pz 74 1.165472 5 Li px - 134 0.941361 7 Li pz 75 0.924007 5 Li py + 14 10.449007 1 Li s 131 -7.458070 7 Li s + 73 -7.232101 5 Li s 102 4.281018 6 Li s + 104 2.135285 6 Li py 132 -1.532940 7 Li px + 74 1.153911 5 Li px 76 -1.123929 5 Li pz + 75 0.870912 5 Li py 53 0.863285 4 H s - Vector 25 Occ=0.000000D+00 E=-6.239433D-02 - MO Center= 2.1D-01, -1.3D+00, 1.8D-01, r^2= 5.1D+01 + Vector 25 Occ=0.000000D+00 E=-6.234953D-02 + MO Center= 2.0D-01, -1.3D+00, 1.8D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.996787 6 Li s 73 -4.761851 5 Li s - 131 -4.762797 7 Li s 16 1.793466 1 Li py - 43 -1.617723 3 H s 150 1.436127 8 H s - 76 -0.926929 5 Li pz 132 -0.905188 7 Li px - 103 -0.860704 6 Li px 105 -0.852205 6 Li pz + 102 9.107994 6 Li s 73 -4.958768 5 Li s + 131 -4.963608 7 Li s 16 1.806410 1 Li py + 43 -1.605504 3 H s 150 1.404389 8 H s + 76 -0.948021 5 Li pz 132 -0.926236 7 Li px + 14 0.867873 1 Li s 103 -0.833131 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.951351D-02 - MO Center= -4.5D-01, 8.4D-01, -4.3D-01, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.926892D-02 + MO Center= -4.8D-01, 8.5D-01, -4.1D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.835118 1 Li s 73 -2.599186 5 Li s - 131 -2.565526 7 Li s 10 2.508847 1 Li s - 102 2.243806 6 Li s 98 1.925167 6 Li s - 69 -1.469932 5 Li s 127 -1.461216 7 Li s - 132 -1.153921 7 Li px 76 -1.095286 5 Li pz + 14 2.794350 1 Li s 10 2.557961 1 Li s + 73 -2.550263 5 Li s 131 -2.500073 7 Li s + 102 2.172993 6 Li s 98 1.951883 6 Li s + 69 -1.516991 5 Li s 127 -1.506597 7 Li s + 132 -1.180249 7 Li px 76 -1.052722 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.909523D-02 - MO Center= -6.8D-01, -2.4D+00, -7.3D-01, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.904227D-02 + MO Center= -6.6D-01, -2.4D+00, -7.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.826341 1 Li pz 15 2.735016 1 Li px - 105 2.267394 6 Li pz 103 -2.217338 6 Li px - 76 1.354966 5 Li pz 132 -1.310412 7 Li px - 134 -1.102941 7 Li pz 74 1.084540 5 Li px - 13 -0.715443 1 Li pz 11 0.681481 1 Li px + 17 -2.838556 1 Li pz 15 2.708459 1 Li px + 105 2.256493 6 Li pz 103 -2.195623 6 Li px + 76 1.364341 5 Li pz 132 -1.262845 7 Li px + 134 -1.127514 7 Li pz 74 1.073315 5 Li px + 131 0.746891 7 Li s 13 -0.730950 1 Li pz - Vector 28 Occ=0.000000D+00 E=-5.050372D-02 - MO Center= 4.1D-01, -2.3D+00, 3.9D-01, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-5.034382D-02 + MO Center= 4.2D-01, -2.3D+00, 4.0D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.061735 6 Li s 73 -12.094936 5 Li s - 131 -12.000880 7 Li s 14 6.828146 1 Li s - 16 3.261106 1 Li py 104 3.133031 6 Li py - 103 -2.922588 6 Li px 105 -2.862405 6 Li pz - 134 1.850666 7 Li pz 74 1.839572 5 Li px + 102 17.818555 6 Li s 73 -11.932408 5 Li s + 131 -11.837307 7 Li s 14 6.734966 1 Li s + 16 3.219763 1 Li py 104 3.103527 6 Li py + 103 -2.886824 6 Li px 105 -2.827687 6 Li pz + 134 1.832501 7 Li pz 74 1.821822 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.979546D-02 - MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 + Vector 29 Occ=0.000000D+00 E=-4.968241D-02 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.752815 1 Li s 73 -5.805160 5 Li s - 131 -5.713056 7 Li s 102 -3.816082 6 Li s - 15 3.367423 1 Li px 17 3.300180 1 Li pz - 103 1.844715 6 Li px 105 1.812919 6 Li pz - 16 1.770420 1 Li py 150 -1.532028 8 H s + 14 15.644886 1 Li s 73 -5.869737 5 Li s + 131 -5.773986 7 Li s 102 -3.578158 6 Li s + 15 3.335745 1 Li px 17 3.267453 1 Li pz + 103 1.803247 6 Li px 16 1.792451 1 Li py + 105 1.772162 6 Li pz 150 -1.532346 8 H s - Vector 30 Occ=0.000000D+00 E=-4.523462D-02 - MO Center= 7.7D-04, -1.6D+00, -5.8D-03, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.496297D-02 + MO Center= 2.6D-02, -1.7D+00, 1.8D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.800142 5 Li s 131 -7.714472 7 Li s - 76 1.714110 5 Li pz 134 1.717060 7 Li pz - 74 -1.704376 5 Li px 132 -1.664247 7 Li px - 33 1.196882 2 H s 53 -1.201432 4 H s - 105 0.918931 6 Li pz 17 0.906254 1 Li pz + 73 7.977901 5 Li s 131 -7.895895 7 Li s + 76 1.685227 5 Li pz 134 1.658848 7 Li pz + 74 -1.645793 5 Li px 132 -1.636860 7 Li px + 33 1.301226 2 H s 53 -1.305488 4 H s + 105 1.023676 6 Li pz 103 -0.991845 6 Li px - Vector 31 Occ=0.000000D+00 E=-4.243709D-02 - MO Center= 3.9D-01, -1.6D+00, 3.7D-01, r^2= 5.6D+01 + Vector 31 Occ=0.000000D+00 E=-4.222621D-02 + MO Center= 3.6D-01, -1.6D+00, 3.4D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.265908 5 Li s 131 -12.922312 7 Li s - 105 3.398848 6 Li pz 103 -3.341352 6 Li px - 69 3.124344 5 Li s 127 -3.139308 7 Li s - 75 -2.629532 5 Li py 133 2.544432 7 Li py - 15 -2.396038 1 Li px 17 2.386472 1 Li pz + 73 13.576756 5 Li s 131 -13.251592 7 Li s + 105 3.404705 6 Li pz 103 -3.349687 6 Li px + 69 3.129352 5 Li s 127 -3.142820 7 Li s + 75 -2.720808 5 Li py 133 2.639600 7 Li py + 15 -2.446304 1 Li px 17 2.437653 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.101857D-02 - MO Center= 3.8D-02, 8.0D-01, 4.0D-02, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-4.056738D-02 + MO Center= 3.1D-02, 7.7D-01, 4.7D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.064501 6 Li s 131 -16.819564 7 Li s - 73 -16.570173 5 Li s 14 15.698224 1 Li s - 133 3.592089 7 Li py 75 3.567036 5 Li py - 134 2.506705 7 Li pz 74 2.435767 5 Li px - 76 -2.334009 5 Li pz 132 -2.327617 7 Li px + 102 18.211492 6 Li s 131 -16.778650 7 Li s + 73 -16.484756 5 Li s 14 15.424479 1 Li s + 133 3.579670 7 Li py 75 3.546187 5 Li py + 134 2.467558 7 Li pz 74 2.384130 5 Li px + 76 -2.340262 5 Li pz 132 -2.339203 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.488793D-02 - MO Center= 3.7D-01, -4.5D-01, 3.5D-01, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.455480D-02 + MO Center= 3.5D-01, -4.8D-01, 3.4D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.763213 1 Li s 102 -27.719554 6 Li s - 104 -5.034151 6 Li py 16 4.739580 1 Li py - 74 3.159586 5 Li px 134 3.062972 7 Li pz - 132 2.951713 7 Li px 76 2.878708 5 Li pz - 103 2.811788 6 Li px 105 2.737016 6 Li pz + 14 26.679368 1 Li s 102 -26.382707 6 Li s + 104 -4.983445 6 Li py 16 4.726331 1 Li py + 74 3.134915 5 Li px 134 3.063624 7 Li pz + 132 2.903634 7 Li px 76 2.842164 5 Li pz + 103 2.583202 6 Li px 105 2.517970 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.087719D-02 - MO Center= -1.2D-01, -7.5D-01, -1.3D-01, r^2= 7.0D+01 + Vector 34 Occ=0.000000D+00 E=-3.074409D-02 + MO Center= -1.7D-01, -6.9D-01, -1.9D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.387887 1 Li s 102 -29.831428 6 Li s - 15 5.848391 1 Li px 17 5.806489 1 Li pz - 105 5.735956 6 Li pz 103 5.693308 6 Li px - 98 2.354252 6 Li s 10 -1.949313 1 Li s - 12 1.035631 1 Li py 131 -1.023978 7 Li s + 14 31.441499 1 Li s 102 -29.568719 6 Li s + 15 5.844747 1 Li px 17 5.766110 1 Li pz + 103 5.640450 6 Li px 105 5.646686 6 Li pz + 98 2.442966 6 Li s 10 -2.054544 1 Li s + 131 -1.029796 7 Li s 12 1.017081 1 Li py - Vector 35 Occ=0.000000D+00 E=-3.054114D-02 - MO Center= 4.2D-01, 1.4D+00, 4.2D-01, r^2= 9.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.993346D-02 + MO Center= 3.7D-01, 3.5D-01, 3.5D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.637842 5 Li s 131 -28.504913 7 Li s - 134 6.527358 7 Li pz 74 -6.453112 5 Li px - 17 5.922266 1 Li pz 15 -5.869020 1 Li px - 75 -4.345875 5 Li py 133 4.278366 7 Li py - 76 3.487259 5 Li pz 132 -3.378697 7 Li px + 73 13.904994 5 Li s 131 -13.785501 7 Li s + 17 5.422955 1 Li pz 15 -5.277789 1 Li px + 74 -5.069140 5 Li px 134 5.061277 7 Li pz + 103 2.080902 6 Li px 105 -2.038798 6 Li pz + 75 -1.928198 5 Li py 133 1.880878 7 Li py - Vector 36 Occ=0.000000D+00 E=-2.983628D-02 - MO Center= -5.9D-01, 7.1D-01, -5.2D-01, r^2= 7.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.915311D-02 + MO Center= -5.5D-01, 1.8D+00, -4.6D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.420440 5 Li s 131 -15.382506 7 Li s - 103 -5.262265 6 Li px 105 5.217366 6 Li pz - 76 4.990209 5 Li pz 132 -5.006594 7 Li px - 75 -2.573714 5 Li py 133 2.552213 7 Li py - 33 -1.240955 2 H s 53 1.243810 4 H s + 73 28.900143 5 Li s 131 -28.771876 7 Li s + 76 6.098338 5 Li pz 132 -6.050371 7 Li px + 103 -4.927875 6 Li px 105 4.938523 6 Li pz + 75 -4.501835 5 Li py 133 4.442767 7 Li py + 134 4.104506 7 Li pz 74 -3.988378 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.672030D-02 - MO Center= -2.4D-01, -7.7D-02, -1.4D-02, r^2= 6.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.651239D-02 + MO Center= -2.5D-01, 7.0D-03, 3.0D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.783309 5 Li s 131 -4.662017 7 Li s - 127 3.774683 7 Li s 15 -3.303015 1 Li px - 69 -3.074131 5 Li s 17 2.969759 1 Li pz - 75 -2.670799 5 Li py 133 2.476270 7 Li py - 129 -1.833485 7 Li py 13 -1.662626 1 Li pz + 73 8.071517 5 Li s 131 -5.553049 7 Li s + 127 3.802054 7 Li s 15 -3.498659 1 Li px + 17 3.111069 1 Li pz 69 -2.980709 5 Li s + 75 -2.864685 5 Li py 133 2.632952 7 Li py + 129 -1.832832 7 Li py 105 1.712180 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.654524D-02 - MO Center= 3.9D-02, -5.4D-01, -2.0D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.632938D-02 + MO Center= 1.5D-01, -5.2D-01, -1.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.873453 1 Li s 131 -13.147255 7 Li s - 73 -12.221166 5 Li s 102 8.940698 6 Li s - 69 -4.769302 5 Li s 127 -4.184768 7 Li s - 17 2.749629 1 Li pz 16 2.705804 1 Li py - 10 2.585079 1 Li s 15 2.280937 1 Li px + 14 16.211436 1 Li s 131 -13.485006 7 Li s + 73 -12.092957 5 Li s 102 9.822622 6 Li s + 69 -4.751488 5 Li s 127 -4.075182 7 Li s + 17 2.720178 1 Li pz 16 2.699005 1 Li py + 10 2.480534 1 Li s 15 2.108804 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.339961D-02 - MO Center= -1.5D-02, -6.3D-01, -2.4D-02, r^2= 5.5D+01 + Vector 39 Occ=0.000000D+00 E=-2.322485D-02 + MO Center= -3.7D-02, -6.7D-01, -4.5D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 51.432898 6 Li s 14 -45.972523 1 Li s - 103 -7.935193 6 Li px 105 -7.803838 6 Li pz - 10 -7.712848 1 Li s 15 -6.912386 1 Li px - 17 -6.766836 1 Li pz 98 5.321392 6 Li s - 104 3.749020 6 Li py 11 -3.056318 1 Li px + 102 -52.063815 6 Li s 14 47.980967 1 Li s + 103 8.030770 6 Li px 105 7.900500 6 Li pz + 10 7.574105 1 Li s 15 7.218250 1 Li px + 17 7.070580 1 Li pz 98 -5.605030 6 Li s + 104 -3.693666 6 Li py 11 3.033223 1 Li px - Vector 40 Occ=0.000000D+00 E=-2.043056D-02 - MO Center= -2.5D-01, -1.8D+00, -2.7D-01, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-2.008668D-02 + MO Center= -2.4D-01, -1.9D+00, -2.7D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.260586 1 Li s 73 -14.289379 5 Li s - 131 -14.273760 7 Li s 98 -7.786359 6 Li s - 10 -4.525717 1 Li s 15 4.386409 1 Li px - 17 4.346769 1 Li pz 16 4.115748 1 Li py - 33 3.111378 2 H s 69 3.123775 5 Li s + 14 27.131504 1 Li s 73 -14.265558 5 Li s + 131 -14.211676 7 Li s 98 -7.517342 6 Li s + 10 -4.915817 1 Li s 15 4.067062 1 Li px + 17 4.025745 1 Li pz 16 4.001567 1 Li py + 69 3.208196 5 Li s 127 3.173273 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.512082D-02 - MO Center= -2.5D-01, -1.2D+00, -2.6D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.493511D-02 + MO Center= -2.4D-01, -1.1D+00, -2.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.913216 6 Li s 14 -10.152818 1 Li s - 10 -3.368582 1 Li s 98 2.307953 6 Li s - 103 -1.860977 6 Li px 105 -1.805462 6 Li pz - 11 -1.480100 1 Li px 13 -1.453137 1 Li pz - 104 1.442277 6 Li py 15 -1.433207 1 Li px + 102 11.820286 6 Li s 14 -10.214389 1 Li s + 10 -3.144112 1 Li s 98 2.447020 6 Li s + 103 -1.844581 6 Li px 105 -1.786492 6 Li pz + 15 -1.452355 1 Li px 17 -1.436614 1 Li pz + 11 -1.421721 1 Li px 104 1.411667 6 Li py - Vector 42 Occ=0.000000D+00 E=-5.365925D-03 - MO Center= 1.0D-01, 2.4D+00, 1.1D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-5.236305D-03 + MO Center= 1.1D-01, 2.4D+00, 1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.744689 1 Li s 73 -13.055826 5 Li s - 131 -13.058775 7 Li s 102 10.446728 6 Li s - 10 3.645677 1 Li s 98 3.153574 6 Li s - 69 -2.631993 5 Li s 127 -2.618516 7 Li s - 43 2.530272 3 H s 134 2.231290 7 Li pz + 14 14.986617 1 Li s 73 -13.130983 5 Li s + 131 -13.123742 7 Li s 102 10.353198 6 Li s + 10 3.625790 1 Li s 98 3.098527 6 Li s + 69 -2.593005 5 Li s 127 -2.580052 7 Li s + 43 2.501791 3 H s 134 2.256873 7 Li pz - Vector 43 Occ=0.000000D+00 E= 5.908180D-04 - MO Center= 1.7D-01, -8.7D-01, 1.8D-01, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 6.802007D-04 + MO Center= 1.8D-01, -8.7D-01, 1.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.276274 5 Li s 131 -12.093221 7 Li s - 33 -3.194994 2 H s 53 3.174702 4 H s - 15 -2.769868 1 Li px 17 2.782325 1 Li pz - 75 -1.958697 5 Li py 133 1.921775 7 Li py - 130 1.536983 7 Li pz 70 -1.525327 5 Li px + 73 12.119762 5 Li s 131 -11.936970 7 Li s + 33 -3.184413 2 H s 53 3.163970 4 H s + 15 -2.750919 1 Li px 17 2.763422 1 Li pz + 75 -1.936955 5 Li py 133 1.900361 7 Li py + 130 1.531578 7 Li pz 70 -1.519908 5 Li px - Vector 44 Occ=0.000000D+00 E= 4.299047D-03 + Vector 44 Occ=0.000000D+00 E= 4.343331D-03 MO Center= -4.6D-01, -8.4D-01, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.793575 5 Li s 131 -5.560683 7 Li s - 33 -2.791874 2 H s 53 2.803421 4 H s - 105 1.582719 6 Li pz 103 -1.538764 6 Li px - 72 1.095301 5 Li pz 13 1.073990 1 Li pz - 128 -1.079020 7 Li px 11 -1.058894 1 Li px + 73 5.755875 5 Li s 131 -5.524980 7 Li s + 33 -2.798762 2 H s 53 2.809769 4 H s + 105 1.577350 6 Li pz 103 -1.534133 6 Li px + 72 1.094327 5 Li pz 128 -1.078430 7 Li px + 13 1.072477 1 Li pz 11 -1.057097 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.520675D-03 - MO Center= 1.0D-01, 6.0D-01, 1.1D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 6.697295D-03 + MO Center= 1.1D-01, 6.5D-01, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.568353 1 Li s 73 -9.616509 5 Li s - 131 -9.660000 7 Li s 102 6.242291 6 Li s - 75 1.982714 5 Li py 133 1.975384 7 Li py - 10 1.953660 1 Li s 69 -1.946085 5 Li s - 127 -1.937901 7 Li s 134 1.751487 7 Li pz + 14 13.822879 1 Li s 73 -9.839910 5 Li s + 131 -9.870095 7 Li s 102 6.429580 6 Li s + 75 2.019187 5 Li py 133 2.009278 7 Li py + 10 1.978270 1 Li s 69 -1.978466 5 Li s + 127 -1.970617 7 Li s 134 1.794902 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.423288D-02 + Vector 46 Occ=0.000000D+00 E= 1.430653D-02 MO Center= 1.2D-01, -1.0D+00, 1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.232379 1 Li s 102 -5.324042 6 Li s - 98 -5.041161 6 Li s 11 3.103706 1 Li px - 13 3.070512 1 Li pz 127 -2.334098 7 Li s - 69 -2.282930 5 Li s 99 2.272257 6 Li px - 101 2.233098 6 Li pz 131 2.086032 7 Li s + 10 7.253702 1 Li s 102 -5.353220 6 Li s + 98 -5.086889 6 Li s 11 3.107734 1 Li px + 13 3.074446 1 Li pz 127 -2.298190 7 Li s + 99 2.284286 6 Li px 69 -2.245966 5 Li s + 101 2.244906 6 Li pz 131 2.138474 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.714378D-02 + Vector 47 Occ=0.000000D+00 E= 1.717713D-02 MO Center= -1.8D-01, -6.8D-01, -1.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.950519 1 Li s 69 -5.759104 5 Li s - 127 -5.702085 7 Li s 102 4.782222 6 Li s - 73 -4.434059 5 Li s 131 -4.187064 7 Li s - 98 4.164763 6 Li s 10 -3.643369 1 Li s - 53 2.180526 4 H s 33 2.073241 2 H s + 14 5.944636 1 Li s 69 -5.762314 5 Li s + 127 -5.710019 7 Li s 102 4.719490 6 Li s + 73 -4.400520 5 Li s 98 4.133021 6 Li s + 131 -4.150069 7 Li s 10 -3.617211 1 Li s + 53 2.186889 4 H s 33 2.081097 2 H s - Vector 48 Occ=0.000000D+00 E= 1.835616D-02 - MO Center= -1.2D-01, 6.6D-01, -1.1D-01, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.848791D-02 + MO Center= -1.2D-01, 6.5D-01, -1.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.771954 7 Li s 69 2.650317 5 Li s - 72 1.288905 5 Li pz 128 -1.283177 7 Li px - 130 1.230365 7 Li pz 70 -1.189719 5 Li px - 73 -1.088829 5 Li s 133 1.083965 7 Li py - 75 -1.063632 5 Li py 125 0.939342 7 Li py + 127 -2.766626 7 Li s 69 2.654938 5 Li s + 72 1.292850 5 Li pz 128 -1.285271 7 Li px + 130 1.232133 7 Li pz 70 -1.192268 5 Li px + 133 1.093382 7 Li py 73 -1.084247 5 Li s + 75 -1.072928 5 Li py 125 0.936107 7 Li py - Vector 49 Occ=0.000000D+00 E= 2.809155D-02 - MO Center= 3.6D-01, -7.6D-01, 3.4D-01, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 2.816711D-02 + MO Center= 3.6D-01, -7.6D-01, 3.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.761216 7 Li s 73 21.404143 5 Li s - 69 -3.925583 5 Li s 127 3.837034 7 Li s - 103 -3.781678 6 Li px 105 3.797911 6 Li pz - 75 -3.339220 5 Li py 133 3.353034 7 Li py - 76 3.218363 5 Li pz 132 -3.216652 7 Li px + 131 -21.866003 7 Li s 73 21.508460 5 Li s + 69 -3.916338 5 Li s 127 3.827097 7 Li s + 103 -3.797393 6 Li px 105 3.813589 6 Li pz + 75 -3.357606 5 Li py 133 3.371291 7 Li py + 76 3.233272 5 Li pz 132 -3.231173 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.964049D-02 - MO Center= -4.8D-02, -1.7D+00, -9.1D-02, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.967972D-02 + MO Center= -4.3D-02, -1.7D+00, -8.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.373452 1 Li s 73 -15.355358 5 Li s - 131 -14.921985 7 Li s 102 13.136568 6 Li s - 98 -9.542121 6 Li s 33 5.580382 2 H s - 53 5.595374 4 H s 10 -4.200789 1 Li s - 16 2.824876 1 Li py 104 2.413848 6 Li py + 14 18.431285 1 Li s 73 -15.418666 5 Li s + 131 -14.984392 7 Li s 102 13.203067 6 Li s + 98 -9.563519 6 Li s 33 5.580493 2 H s + 53 5.595041 4 H s 10 -4.161771 1 Li s + 16 2.832394 1 Li py 104 2.425142 6 Li py - Vector 51 Occ=0.000000D+00 E= 3.318681D-02 - MO Center= -9.9D-02, 9.0D-01, -6.2D-02, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.321451D-02 + MO Center= -1.0D-01, 9.1D-01, -6.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.699515 1 Li s 14 -8.520336 1 Li s - 98 -7.246123 6 Li s 43 -4.596877 3 H s - 150 4.474480 8 H s 73 3.192899 5 Li s - 131 2.994494 7 Li s 102 2.399076 6 Li s - 12 1.871027 1 Li py 100 -1.781966 6 Li py + 10 9.671856 1 Li s 14 -8.663498 1 Li s + 98 -7.165823 6 Li s 43 -4.645278 3 H s + 150 4.516032 8 H s 73 3.319607 5 Li s + 131 3.116927 7 Li s 102 2.279807 6 Li s + 12 1.848967 1 Li py 100 -1.762101 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.569302D-02 - MO Center= 1.3D-01, 4.1D-01, 1.6D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.571684D-02 + MO Center= 1.3D-01, 4.0D-01, 1.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.946812 3 H s 102 3.811728 6 Li s - 150 -3.745577 8 H s 73 -2.925743 5 Li s - 131 -2.932739 7 Li s 14 2.584293 1 Li s - 104 2.352240 6 Li py 98 -2.199577 6 Li s - 149 1.497772 8 H s 42 -1.460128 3 H s + 102 3.928752 6 Li s 43 3.891170 3 H s + 150 -3.690576 8 H s 73 -2.903042 5 Li s + 131 -2.914368 7 Li s 14 2.427098 1 Li s + 104 2.371575 6 Li py 98 -2.289818 6 Li s + 10 1.535804 1 Li s 149 1.480585 8 H s - Vector 53 Occ=0.000000D+00 E= 4.021457D-02 - MO Center= -1.8D-01, -3.9D-01, -2.4D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.027302D-02 + MO Center= -1.8D-01, -3.9D-01, -2.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.473232 5 Li s 131 -4.461476 7 Li s - 17 2.852552 1 Li pz 15 -2.794460 1 Li px - 74 -2.202670 5 Li px 134 2.154352 7 Li pz - 11 1.833280 1 Li px 13 -1.827505 1 Li pz - 101 1.699051 6 Li pz 99 -1.673141 6 Li px + 73 4.466930 5 Li s 131 -4.452262 7 Li s + 17 2.858206 1 Li pz 15 -2.799739 1 Li px + 74 -2.209292 5 Li px 134 2.159601 7 Li pz + 11 1.832086 1 Li px 13 -1.826284 1 Li pz + 101 1.701380 6 Li pz 99 -1.675911 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.665053D-02 - MO Center= -2.4D-01, -1.4D+00, -2.5D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 4.668821D-02 + MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.261096 6 Li s 14 28.620672 1 Li s - 98 7.411302 6 Li s 103 4.881291 6 Li px - 105 4.812999 6 Li pz 10 -4.723054 1 Li s - 15 4.746000 1 Li px 17 4.689056 1 Li pz - 150 2.644857 8 H s 43 -2.195326 3 H s + 102 -30.387234 6 Li s 14 28.706166 1 Li s + 98 7.424152 6 Li s 103 4.900307 6 Li px + 105 4.832236 6 Li pz 10 -4.739489 1 Li s + 15 4.758995 1 Li px 17 4.701951 1 Li pz + 150 2.636288 8 H s 43 -2.189015 3 H s - Vector 55 Occ=0.000000D+00 E= 4.803185D-02 + Vector 55 Occ=0.000000D+00 E= 4.807357D-02 MO Center= -2.7D-01, -1.5D+00, -2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.863010 7 Li s 73 3.843086 5 Li s - 127 -2.646403 7 Li s 69 2.537248 5 Li s - 13 2.216363 1 Li pz 11 -2.172536 1 Li px - 101 1.650316 6 Li pz 99 -1.630295 6 Li px - 76 1.400381 5 Li pz 132 -1.379346 7 Li px + 73 3.819560 5 Li s 131 -3.838610 7 Li s + 127 -2.668444 7 Li s 69 2.556826 5 Li s + 13 2.218222 1 Li pz 11 -2.174937 1 Li px + 101 1.648017 6 Li pz 99 -1.628866 6 Li px + 76 1.403196 5 Li pz 132 -1.381088 7 Li px - Vector 56 Occ=0.000000D+00 E= 5.272611D-02 + Vector 56 Occ=0.000000D+00 E= 5.276061D-02 MO Center= -1.9D-01, -5.1D-01, -1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.687533 7 Li s 69 9.595708 5 Li s - 14 8.664162 1 Li s 10 -8.187927 1 Li s - 33 -5.849190 2 H s 53 -5.716244 4 H s - 131 -3.509463 7 Li s 73 -3.151863 5 Li s - 130 -2.850526 7 Li pz 70 -2.787290 5 Li px + 127 9.691527 7 Li s 69 9.600633 5 Li s + 14 8.767158 1 Li s 10 -8.192428 1 Li s + 33 -5.854658 2 H s 53 -5.721537 4 H s + 131 -3.588990 7 Li s 73 -3.230436 5 Li s + 130 -2.850952 7 Li pz 70 -2.788107 5 Li px - Vector 57 Occ=0.000000D+00 E= 5.859373D-02 - MO Center= 6.5D-02, 2.8D-01, 3.7D-02, r^2= 2.9D+01 + Vector 57 Occ=0.000000D+00 E= 5.871623D-02 + MO Center= 6.5D-02, 2.9D-01, 3.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.506322 5 Li s 131 -12.151690 7 Li s - 69 -5.998925 5 Li s 127 5.854335 7 Li s - 53 5.511950 4 H s 33 -5.168508 2 H s - 74 -2.287344 5 Li px 134 2.256925 7 Li pz - 75 -2.063109 5 Li py 76 2.021067 5 Li pz + 73 12.681020 5 Li s 131 -12.315366 7 Li s + 69 -5.998717 5 Li s 127 5.856358 7 Li s + 53 5.515519 4 H s 33 -5.165806 2 H s + 74 -2.319628 5 Li px 134 2.287895 7 Li pz + 75 -2.088426 5 Li py 76 2.052088 5 Li pz - Vector 58 Occ=0.000000D+00 E= 6.282735D-02 - MO Center= 1.1D-02, -1.3D+00, -6.3D-03, r^2= 1.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.284246D-02 + MO Center= 1.2D-02, -1.3D+00, -6.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.585381 1 Li s 33 -5.540778 2 H s - 53 -5.282393 4 H s 131 -4.948095 7 Li s - 73 -4.541799 5 Li s 102 4.293929 6 Li s - 10 2.985782 1 Li s 98 2.781465 6 Li s - 100 1.368355 6 Li py 11 1.244181 1 Li px + 14 5.582547 1 Li s 33 -5.526155 2 H s + 53 -5.260160 4 H s 131 -4.960284 7 Li s + 73 -4.530505 5 Li s 102 4.297989 6 Li s + 10 2.997254 1 Li s 98 2.786888 6 Li s + 100 1.373368 6 Li py 11 1.244655 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.172104D-02 + Vector 59 Occ=0.000000D+00 E= 7.174387D-02 MO Center= -2.2D-01, -5.2D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.296227 6 Li s 14 -20.794902 1 Li s - 10 -4.533385 1 Li s 103 -3.179053 6 Li px - 105 -3.125351 6 Li pz 98 2.874093 6 Li s - 15 -2.741675 1 Li px 17 -2.721758 1 Li pz - 11 -2.290413 1 Li px 104 2.276145 6 Li py + 102 23.374179 6 Li s 14 -20.866533 1 Li s + 10 -4.528394 1 Li s 103 -3.190012 6 Li px + 105 -3.136304 6 Li pz 98 2.868185 6 Li s + 15 -2.751535 1 Li px 17 -2.731589 1 Li pz + 11 -2.290424 1 Li px 104 2.283146 6 Li py - Vector 60 Occ=0.000000D+00 E= 8.040504D-02 + Vector 60 Occ=0.000000D+00 E= 8.042800D-02 MO Center= 1.1D-01, -6.3D-01, 9.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.625758 1 Li s 73 -5.036501 5 Li s - 131 -5.037721 7 Li s 33 4.719644 2 H s - 53 4.727086 4 H s 98 -4.088615 6 Li s - 10 -1.807578 1 Li s 15 1.520339 1 Li px - 17 1.509225 1 Li pz 69 -1.498816 5 Li s + 14 9.621730 1 Li s 73 -5.048583 5 Li s + 131 -5.050182 7 Li s 33 4.723150 2 H s + 53 4.730549 4 H s 98 -4.090105 6 Li s + 10 -1.808202 1 Li s 15 1.519109 1 Li px + 17 1.508260 1 Li pz 69 -1.502608 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.147202D-01 - MO Center= -2.0D-01, -2.3D-01, -2.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.147406D-01 + MO Center= -2.0D-01, -2.2D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.181910 5 Li s 127 2.187630 7 Li s - 102 -1.712663 6 Li s 10 -1.596199 1 Li s - 43 -1.520137 3 H s 14 1.428710 1 Li s - 32 0.942885 2 H s 52 0.947075 4 H s - 130 -0.862760 7 Li pz 70 -0.844668 5 Li px + 69 2.187360 5 Li s 127 2.193024 7 Li s + 102 -1.718109 6 Li s 10 -1.598724 1 Li s + 43 -1.522141 3 H s 14 1.447141 1 Li s + 32 0.942971 2 H s 52 0.947203 4 H s + 130 -0.864173 7 Li pz 70 -0.846036 5 Li px - Vector 62 Occ=0.000000D+00 E= 1.203491D-01 - MO Center= 2.0D-01, -3.9D-01, 4.7D-02, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.203622D-01 + MO Center= 2.1D-01, -3.9D-01, 4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.640285 8 H s 43 -1.111509 3 H s - 127 -0.942354 7 Li s 69 -0.899897 5 Li s - 87 -0.528310 5 Li dyz 94 0.528588 6 Li s - 27 0.524336 1 Li dyy 84 -0.521240 5 Li dxy - 100 -0.512360 6 Li py 142 -0.489668 7 Li dxy + 150 1.640304 8 H s 43 -1.110460 3 H s + 127 -0.948001 7 Li s 69 -0.903920 5 Li s + 87 -0.529651 5 Li dyz 94 0.528455 6 Li s + 27 0.524098 1 Li dyy 84 -0.522710 5 Li dxy + 100 -0.511706 6 Li py 9 0.487580 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.205116D-01 - MO Center= -1.7D-01, 1.1D-01, 5.4D-03, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.205141D-01 + MO Center= -1.8D-01, 1.1D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.570915 7 Li dyz 84 -0.518798 5 Li dxy - 142 0.490684 7 Li dxy 141 0.464740 7 Li dxx - 88 -0.459461 5 Li dzz 146 -0.451009 7 Li dzz - 83 0.433245 5 Li dxx 87 -0.416216 5 Li dyz - 11 0.379502 1 Li px 13 -0.366744 1 Li pz + 145 0.572413 7 Li dyz 84 -0.516997 5 Li dxy + 142 0.492605 7 Li dxy 141 0.464753 7 Li dxx + 88 -0.459312 5 Li dzz 146 -0.451578 7 Li dzz + 83 0.432428 5 Li dxx 87 -0.414682 5 Li dyz + 11 0.380135 1 Li px 13 -0.365657 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.452591D-01 - MO Center= 5.9D-02, 2.2D-02, 6.3D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.452540D-01 + MO Center= 5.8D-02, 2.2D-02, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.222191 2 H s 53 -3.195649 4 H s - 85 -0.621790 5 Li dxz 87 0.614450 5 Li dyz - 143 0.615526 7 Li dxz 144 -0.613932 7 Li dyy - 86 0.607950 5 Li dyy 142 -0.609177 7 Li dxy - 97 -0.549543 6 Li pz 95 0.542540 6 Li px + 33 3.220564 2 H s 53 -3.193820 4 H s + 85 -0.621825 5 Li dxz 87 0.614267 5 Li dyz + 143 0.615570 7 Li dxz 144 -0.613860 7 Li dyy + 86 0.607868 5 Li dyy 142 -0.608992 7 Li dxy + 97 -0.549437 6 Li pz 95 0.542427 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.579849D-01 + Vector 65 Occ=0.000000D+00 E= 1.579992D-01 MO Center= -2.2D-01, -5.8D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.859394 5 Li dxy 145 -0.846399 7 Li dyz - 33 -0.670450 2 H s 53 0.653945 4 H s - 73 -0.647851 5 Li s 131 0.649545 7 Li s - 9 0.605770 1 Li pz 7 -0.601469 1 Li px - 28 -0.533916 1 Li dyz 69 0.535786 5 Li s + 84 0.859145 5 Li dxy 145 -0.846135 7 Li dyz + 33 -0.668217 2 H s 131 0.655457 7 Li s + 53 0.651552 4 H s 73 -0.653873 5 Li s + 9 0.605591 1 Li pz 7 -0.601312 1 Li px + 28 -0.534089 1 Li dyz 69 0.536510 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.721847D-01 + Vector 66 Occ=0.000000D+00 E= 1.721844D-01 MO Center= -7.9D-03, -7.1D-01, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.973978 1 Li s 69 -2.552238 5 Li s - 127 -2.557144 7 Li s 98 1.811967 6 Li s - 33 1.706267 2 H s 53 1.683485 4 H s - 12 1.316129 1 Li py 32 -1.156786 2 H s - 52 -1.147201 4 H s 100 1.123943 6 Li py + 10 2.976451 1 Li s 69 -2.551979 5 Li s + 127 -2.557048 7 Li s 98 1.815326 6 Li s + 33 1.703579 2 H s 53 1.680598 4 H s + 12 1.316557 1 Li py 32 -1.157826 2 H s + 52 -1.148217 4 H s 100 1.124480 6 Li py - Vector 67 Occ=0.000000D+00 E= 1.913982D-01 - MO Center= 6.5D-02, -1.3D-01, 8.4D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.913887D-01 + MO Center= 6.6D-02, -1.3D-01, 8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.741390 5 Li s 131 -1.717207 7 Li s - 32 -0.715989 2 H s 52 0.712803 4 H s - 145 0.705205 7 Li dyz 87 0.692585 5 Li dyz - 142 -0.693251 7 Li dxy 144 0.683864 7 Li dyy - 84 -0.678722 5 Li dxy 86 -0.680832 5 Li dyy + 73 1.739707 5 Li s 131 -1.715628 7 Li s + 32 -0.716701 2 H s 52 0.713530 4 H s + 145 0.705690 7 Li dyz 87 0.693047 5 Li dyz + 142 -0.693686 7 Li dxy 144 0.682598 7 Li dyy + 84 -0.679198 5 Li dxy 86 -0.679565 5 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.960977D-01 - MO Center= 2.2D-01, -3.0D-01, 2.2D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.961103D-01 + MO Center= 2.1D-01, -3.0D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.638547 4 H s 33 2.609927 2 H s - 73 -1.708970 5 Li s 131 1.695254 7 Li s - 127 1.119209 7 Li s 85 1.091450 5 Li dxz - 143 -1.095635 7 Li dxz 69 -1.068589 5 Li s - 130 -0.922762 7 Li pz 70 0.897891 5 Li px + 53 -2.633849 4 H s 33 2.605766 2 H s + 73 -1.702115 5 Li s 131 1.688183 7 Li s + 127 1.121905 7 Li s 85 1.091970 5 Li dxz + 143 -1.096153 7 Li dxz 69 -1.071367 5 Li s + 130 -0.924244 7 Li pz 70 0.899358 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.055186D-01 + Vector 69 Occ=0.000000D+00 E= 2.055278D-01 MO Center= -5.0D-01, -9.9D-01, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.415671 4 H s 33 -1.263554 2 H s - 131 -1.002654 7 Li s 73 0.939776 5 Li s - 24 -0.829452 1 Li dxx 29 0.829410 1 Li dzz - 28 -0.772540 1 Li dyz 25 0.740053 1 Li dxy - 112 -0.504361 6 Li dxx 117 0.490428 6 Li dzz + 53 1.414502 4 H s 33 -1.262012 2 H s + 131 -1.001081 7 Li s 73 0.938074 5 Li s + 24 -0.829328 1 Li dxx 29 0.829298 1 Li dzz + 28 -0.772197 1 Li dyz 25 0.739758 1 Li dxy + 112 -0.504821 6 Li dxx 117 0.490881 6 Li dzz - Vector 70 Occ=0.000000D+00 E= 2.094588D-01 - MO Center= 2.2D-01, -8.4D-01, 2.2D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.094707D-01 + MO Center= 2.2D-01, -8.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.568391 2 H s 53 2.416999 4 H s - 102 2.364380 6 Li s 69 -1.603617 5 Li s - 127 -1.597053 7 Li s 26 1.122055 1 Li dxz - 73 -1.049713 5 Li s 94 -0.987365 6 Li s - 131 -0.947323 7 Li s 95 0.848386 6 Li px + 33 2.568791 2 H s 53 2.416823 4 H s + 102 2.354224 6 Li s 69 -1.607346 5 Li s + 127 -1.600753 7 Li s 26 1.123334 1 Li dxz + 73 -1.045086 5 Li s 94 -0.985639 6 Li s + 131 -0.942581 7 Li s 95 0.846405 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.132303D-01 + Vector 71 Occ=0.000000D+00 E= 2.132464D-01 MO Center= -3.9D-01, -7.1D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.852392 1 Li s 102 -1.666135 6 Li s - 10 1.149652 1 Li s 33 1.080969 2 H s - 53 1.044503 4 H s 114 0.955919 6 Li dxz - 127 -0.914045 7 Li s 69 -0.899918 5 Li s - 27 -0.874618 1 Li dyy 6 -0.864135 1 Li s + 14 1.853864 1 Li s 102 -1.683353 6 Li s + 10 1.153890 1 Li s 33 1.068675 2 H s + 53 1.032272 4 H s 114 0.953487 6 Li dxz + 127 -0.908226 7 Li s 69 -0.894048 5 Li s + 27 -0.873895 1 Li dyy 6 -0.863467 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.279670D-01 + Vector 72 Occ=0.000000D+00 E= 2.279700D-01 MO Center= 1.8D-01, -6.2D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.040905 2 H s 53 5.017347 4 H s - 98 -4.720746 6 Li s 10 -4.177728 1 Li s - 102 3.629850 6 Li s 14 3.503792 1 Li s - 73 -3.307243 5 Li s 131 -3.299813 7 Li s - 32 2.751336 2 H s 52 2.755528 4 H s + 33 5.040555 2 H s 53 5.016761 4 H s + 98 -4.719067 6 Li s 10 -4.176533 1 Li s + 102 3.638390 6 Li s 14 3.509603 1 Li s + 73 -3.314463 5 Li s 131 -3.306708 7 Li s + 32 2.752029 2 H s 52 2.756175 4 H s - Vector 73 Occ=0.000000D+00 E= 2.360226D-01 - MO Center= -6.7D-02, -7.6D-01, -7.3D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.360369D-01 + MO Center= -6.7D-02, -7.6D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.751604 1 Li s 10 -2.105828 1 Li s - 73 -0.897648 5 Li s 102 -0.885794 6 Li s - 131 -0.887299 7 Li s 6 -0.876876 1 Li s - 84 0.874051 5 Li dxy 142 0.867607 7 Li dxy - 87 0.855052 5 Li dyz 145 0.855108 7 Li dyz + 14 2.755460 1 Li s 10 -2.103360 1 Li s + 73 -0.898675 5 Li s 102 -0.887895 6 Li s + 131 -0.888153 7 Li s 6 -0.876807 1 Li s + 84 0.874130 5 Li dxy 142 0.867704 7 Li dxy + 87 0.855151 5 Li dyz 145 0.855165 7 Li dyz - Vector 74 Occ=0.000000D+00 E= 2.567413D-01 + Vector 74 Occ=0.000000D+00 E= 2.567336D-01 MO Center= -1.5D-01, -4.7D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.079180 1 Li s 14 0.955647 1 Li s - 65 0.896170 5 Li s 52 -0.871917 4 H s - 123 0.873277 7 Li s 32 -0.848242 2 H s - 26 0.748910 1 Li dxz 127 -0.745374 7 Li s - 12 0.723974 1 Li py 69 -0.723333 5 Li s + 10 1.075777 1 Li s 14 0.954610 1 Li s + 65 0.896222 5 Li s 52 -0.871685 4 H s + 123 0.873196 7 Li s 32 -0.847832 2 H s + 26 0.748953 1 Li dxz 127 -0.743079 7 Li s + 12 0.723251 1 Li py 69 -0.720890 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.799262D-01 + Vector 75 Occ=0.000000D+00 E= 2.799393D-01 MO Center= 1.2D-01, -4.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.279728 5 Li s 131 4.278744 7 Li s - 127 -3.915498 7 Li s 69 3.894311 5 Li s - 32 2.375463 2 H s 52 -2.319305 4 H s - 123 -1.942198 7 Li s 65 1.911764 5 Li s - 33 1.880933 2 H s 53 -1.859537 4 H s + 73 4.291971 5 Li s 131 -4.291021 7 Li s + 127 3.916454 7 Li s 69 -3.895086 5 Li s + 32 -2.378037 2 H s 52 2.321472 4 H s + 123 1.943453 7 Li s 65 -1.912760 5 Li s + 33 -1.881109 2 H s 53 1.859544 4 H s - Vector 76 Occ=0.000000D+00 E= 2.874128D-01 - MO Center= 5.6D-02, -6.6D-01, 7.3D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.874303D-01 + MO Center= 5.6D-02, -6.5D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.949971 6 Li s 10 5.815975 1 Li s - 113 1.397671 6 Li dxy 116 1.341918 6 Li dyz - 99 1.334263 6 Li px 101 1.288409 6 Li pz - 102 1.288256 6 Li s 11 1.254874 1 Li px - 13 1.230660 1 Li pz 100 -1.204303 6 Li py + 98 -5.952023 6 Li s 10 5.817407 1 Li s + 113 1.397824 6 Li dxy 116 1.341931 6 Li dyz + 99 1.334185 6 Li px 102 1.298369 6 Li s + 101 1.288274 6 Li pz 11 1.254716 1 Li px + 13 1.230480 1 Li pz 100 -1.204461 6 Li py - Vector 77 Occ=0.000000D+00 E= 2.949482D-01 + Vector 77 Occ=0.000000D+00 E= 2.949418D-01 MO Center= -1.4D-01, -1.4D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.679475 5 Li s 127 3.634612 7 Li s - 14 3.469508 1 Li s 52 -3.419173 4 H s - 32 -3.370062 2 H s 10 -3.319410 1 Li s - 73 -2.661797 5 Li s 131 -2.584487 7 Li s - 65 2.129212 5 Li s 123 2.090741 7 Li s + 69 3.681737 5 Li s 127 3.636558 7 Li s + 14 3.483023 1 Li s 52 -3.417932 4 H s + 32 -3.368459 2 H s 10 -3.322158 1 Li s + 73 -2.672346 5 Li s 131 -2.593989 7 Li s + 65 2.128470 5 Li s 123 2.089812 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.129597D-01 + Vector 78 Occ=0.000000D+00 E= 3.129777D-01 MO Center= 2.0D-01, -3.6D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.215073 5 Li s 131 -4.176502 7 Li s - 52 2.461243 4 H s 32 -2.446822 2 H s - 65 -1.659288 5 Li s 123 1.646119 7 Li s - 67 1.386056 5 Li py 125 -1.369355 7 Li py - 33 -1.178386 2 H s 53 1.168868 4 H s + 73 4.220735 5 Li s 131 -4.182454 7 Li s + 52 2.464525 4 H s 32 -2.450399 2 H s + 65 -1.659589 5 Li s 123 1.646675 7 Li s + 67 1.387183 5 Li py 125 -1.370662 7 Li py + 33 -1.178387 2 H s 53 1.168611 4 H s - Vector 79 Occ=0.000000D+00 E= 3.215950D-01 - MO Center= -4.6D-01, -4.2D-01, -4.0D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.216102D-01 + MO Center= -4.6D-01, -4.2D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.473992 7 Li s 73 3.301608 5 Li s - 32 -2.692596 2 H s 52 2.636078 4 H s - 123 1.336186 7 Li s 65 -1.255127 5 Li s - 125 -1.175864 7 Li py 24 -1.131976 1 Li dxx - 33 -1.131440 2 H s 67 1.133296 5 Li py + 131 -3.469253 7 Li s 73 3.294970 5 Li s + 32 -2.688470 2 H s 52 2.631786 4 H s + 123 1.333156 7 Li s 65 -1.251680 5 Li s + 125 -1.173897 7 Li py 24 -1.131881 1 Li dxx + 33 -1.128075 2 H s 67 1.131047 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.297269D-01 - MO Center= 1.3D-02, 3.1D-01, -1.9D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.297314D-01 + MO Center= 1.4D-02, 3.2D-01, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.318368 1 Li s 73 -3.143467 5 Li s - 131 -3.009442 7 Li s 98 2.789879 6 Li s - 102 -2.571321 6 Li s 10 -1.927204 1 Li s - 26 -1.934500 1 Li dxz 114 1.868387 6 Li dxz - 7 -1.490052 1 Li px 9 -1.492641 1 Li pz + 14 8.329257 1 Li s 73 -3.169266 5 Li s + 131 -3.033698 7 Li s 98 2.781197 6 Li s + 102 -2.534060 6 Li s 26 -1.923807 1 Li dxz + 10 -1.908317 1 Li s 114 1.858410 6 Li dxz + 7 -1.484465 1 Li px 9 -1.487411 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.345129D-01 - MO Center= 4.3D-02, 6.4D-01, 4.7D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.345066D-01 + MO Center= 4.2D-02, 6.2D-01, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.538248 6 Li s 73 -3.642192 5 Li s - 131 -3.630604 7 Li s 10 3.210979 1 Li s - 26 1.845717 1 Li dxz 114 -1.851778 6 Li dxz - 98 -1.764969 6 Li s 95 1.535006 6 Li px - 42 -1.510155 3 H s 97 1.501449 6 Li pz + 102 7.566843 6 Li s 73 -3.630105 5 Li s + 131 -3.618501 7 Li s 10 3.223684 1 Li s + 26 1.857628 1 Li dxz 114 -1.862624 6 Li dxz + 98 -1.780398 6 Li s 95 1.542875 6 Li px + 42 -1.505264 3 H s 97 1.509237 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.461033D-01 + Vector 82 Occ=0.000000D+00 E= 3.461022D-01 MO Center= 3.1D-02, 1.4D+00, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.280324 5 Li s 127 3.281285 7 Li s - 65 2.937139 5 Li s 123 2.934654 7 Li s - 14 -2.761191 1 Li s 98 -2.340527 6 Li s - 73 1.845121 5 Li s 131 1.829952 7 Li s - 144 -1.486441 7 Li dyy 43 -1.468429 3 H s + 69 3.280835 5 Li s 127 3.281766 7 Li s + 65 2.936935 5 Li s 123 2.934321 7 Li s + 14 -2.770710 1 Li s 98 -2.340904 6 Li s + 73 1.848920 5 Li s 131 1.833889 7 Li s + 144 -1.486272 7 Li dyy 43 -1.468551 3 H s - Vector 83 Occ=0.000000D+00 E= 3.598013D-01 - MO Center= 1.9D-01, 1.5D-02, 1.6D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.598080D-01 + MO Center= 1.9D-01, 1.6D-02, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.362843 5 Li s 131 -5.356530 7 Li s - 32 2.544846 2 H s 52 -2.528975 4 H s - 33 2.381702 2 H s 53 -2.347323 4 H s - 86 1.805963 5 Li dyy 144 -1.797875 7 Li dyy - 65 -1.757655 5 Li s 123 1.736483 7 Li s + 73 5.367791 5 Li s 131 -5.361601 7 Li s + 32 2.544861 2 H s 52 -2.528803 4 H s + 33 2.379113 2 H s 53 -2.344286 4 H s + 86 1.806367 5 Li dyy 144 -1.798426 7 Li dyy + 65 -1.758337 5 Li s 123 1.737227 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.766003D-01 - MO Center= -2.1D-01, 4.5D-01, -1.1D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.766408D-01 + MO Center= -2.2D-01, 4.5D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.535967 1 Li s 102 -3.547230 6 Li s - 131 -1.087825 7 Li s 73 -0.901996 5 Li s - 6 -0.847351 1 Li s 126 -0.716390 7 Li pz - 66 -0.692355 5 Li px 7 -0.684373 1 Li px - 17 0.686615 1 Li pz 9 -0.671739 1 Li pz + 14 5.567444 1 Li s 102 -3.585134 6 Li s + 131 -1.085097 7 Li s 73 -0.898132 5 Li s + 6 -0.851133 1 Li s 126 -0.716185 7 Li pz + 7 -0.689237 1 Li px 17 0.690810 1 Li pz + 66 -0.692131 5 Li px 9 -0.676520 1 Li pz - Vector 85 Occ=0.000000D+00 E= 3.828843D-01 - MO Center= -4.9D-01, -7.8D-01, -1.9D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.828884D-01 + MO Center= -4.8D-01, -7.8D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.425438 1 Li s 102 -12.517144 6 Li s - 15 1.896735 1 Li px 7 -1.856056 1 Li px - 9 -1.849753 1 Li pz 103 1.839419 6 Li px - 97 -1.637421 6 Li pz 95 -1.617292 6 Li px - 17 1.592662 1 Li pz 105 1.566155 6 Li pz + 14 13.425389 1 Li s 102 -12.521345 6 Li s + 15 1.896517 1 Li px 7 -1.854911 1 Li px + 9 -1.848343 1 Li pz 103 1.839454 6 Li px + 97 -1.637075 6 Li pz 95 -1.617287 6 Li px + 17 1.592705 1 Li pz 105 1.566361 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.831686D-01 + Vector 86 Occ=0.000000D+00 E= 3.831753D-01 MO Center= 1.3D-01, -1.4D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.932663 7 Li s 73 5.873461 5 Li s - 14 1.912149 1 Li s 65 -1.847068 5 Li s - 102 -1.834696 6 Li s 123 1.763595 7 Li s - 127 1.576511 7 Li s 69 -1.521344 5 Li s - 52 1.379968 4 H s 17 1.189010 1 Li pz + 131 -5.939882 7 Li s 73 5.881703 5 Li s + 14 1.906778 1 Li s 65 -1.846372 5 Li s + 102 -1.830418 6 Li s 123 1.762875 7 Li s + 127 1.576475 7 Li s 69 -1.521218 5 Li s + 52 1.377257 4 H s 17 1.189437 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.944046D-01 - MO Center= -3.9D-02, 2.2D-01, -3.5D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.944162D-01 + MO Center= -4.0D-02, 2.2D-01, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.102186 4 H s 32 1.082569 2 H s - 124 -0.904820 7 Li px 68 0.895918 5 Li pz - 66 0.827321 5 Li px 126 -0.815467 7 Li pz - 65 0.778686 5 Li s 123 -0.775793 7 Li s - 9 -0.659414 1 Li pz 7 0.650828 1 Li px + 52 -1.102674 4 H s 32 1.082911 2 H s + 124 -0.904944 7 Li px 68 0.896066 5 Li pz + 66 0.827831 5 Li px 126 -0.816017 7 Li pz + 65 0.778717 5 Li s 123 -0.775784 7 Li s + 9 -0.660109 1 Li pz 7 0.651491 1 Li px - Vector 88 Occ=0.000000D+00 E= 4.002230D-01 + Vector 88 Occ=0.000000D+00 E= 4.002305D-01 MO Center= 6.1D-01, -1.1D+00, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.063933 6 Li s 94 -4.037271 6 Li s - 73 -3.351634 5 Li s 131 -3.304545 7 Li s - 6 -2.755460 1 Li s 98 -2.718550 6 Li s - 69 2.104009 5 Li s 127 2.088554 7 Li s - 115 2.019412 6 Li dyy 10 -1.978810 1 Li s + 102 6.061139 6 Li s 94 -4.037087 6 Li s + 73 -3.357802 5 Li s 131 -3.310650 7 Li s + 6 -2.758591 1 Li s 98 -2.718990 6 Li s + 69 2.105650 5 Li s 127 2.090177 7 Li s + 115 2.019988 6 Li dyy 10 -1.982909 1 Li s - Vector 89 Occ=0.000000D+00 E= 4.083898D-01 - MO Center= -4.7D-01, -1.1D+00, -4.7D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.083842D-01 + MO Center= -4.6D-01, -1.1D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.893323 1 Li s 6 -3.256402 1 Li s - 73 -2.766123 5 Li s 131 -2.779341 7 Li s - 10 -2.700371 1 Li s 52 -2.104760 4 H s - 32 -2.086659 2 H s 27 1.509314 1 Li dyy - 67 -1.514150 5 Li py 125 -1.492561 7 Li py + 14 5.895711 1 Li s 6 -3.252354 1 Li s + 73 -2.767677 5 Li s 131 -2.780675 7 Li s + 10 -2.697987 1 Li s 52 -2.107052 4 H s + 32 -2.089040 2 H s 67 -1.515050 5 Li py + 27 1.506024 1 Li dyy 125 -1.493394 7 Li py - Vector 90 Occ=0.000000D+00 E= 4.170427D-01 + Vector 90 Occ=0.000000D+00 E= 4.170286D-01 MO Center= 8.5D-02, -9.1D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 2.899874 6 Li s 102 -2.220386 6 Li s - 98 2.111785 6 Li s 32 1.979185 2 H s - 73 1.849279 5 Li s 131 1.695630 7 Li s - 52 1.658187 4 H s 14 -1.604352 1 Li s - 112 -1.561453 6 Li dxx 6 -1.490331 1 Li s + 94 2.898614 6 Li s 102 -2.220667 6 Li s + 98 2.112876 6 Li s 32 1.977744 2 H s + 73 1.846933 5 Li s 131 1.692779 7 Li s + 52 1.656556 4 H s 14 -1.598506 1 Li s + 112 -1.560158 6 Li dxx 6 -1.493055 1 Li s - Vector 91 Occ=0.000000D+00 E= 4.226169D-01 - MO Center= -8.9D-02, -1.0D+00, -1.5D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.226159D-01 + MO Center= -8.8D-02, -1.0D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.284028 4 H s 32 5.182316 2 H s - 131 -2.645886 7 Li s 73 2.466287 5 Li s - 97 -2.362260 6 Li pz 95 2.319885 6 Li px - 9 -1.967342 1 Li pz 7 1.937794 1 Li px - 117 1.245671 6 Li dzz 112 -1.132266 6 Li dxx + 52 -5.284714 4 H s 32 5.183037 2 H s + 131 -2.654567 7 Li s 73 2.474443 5 Li s + 97 -2.363175 6 Li pz 95 2.320816 6 Li px + 9 -1.968537 1 Li pz 7 1.938912 1 Li px + 117 1.246062 6 Li dzz 112 -1.132625 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.379734D-01 - MO Center= -4.1D-01, -4.0D-01, -3.9D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.379565D-01 + MO Center= -4.0D-01, -3.9D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.334763 1 Li s 8 -1.837917 1 Li py - 42 -1.648365 3 H s 32 1.535614 2 H s - 52 1.533139 4 H s 149 1.299691 8 H s - 73 -1.056008 5 Li s 131 -1.057899 7 Li s - 43 1.018269 3 H s 96 1.013772 6 Li py + 14 2.312061 1 Li s 8 -1.838362 1 Li py + 42 -1.657854 3 H s 32 1.528634 2 H s + 52 1.525527 4 H s 149 1.310296 8 H s + 73 -1.048882 5 Li s 131 -1.051127 7 Li s + 43 1.026952 3 H s 150 -1.025047 8 H s - Vector 93 Occ=0.000000D+00 E= 4.433342D-01 - MO Center= 2.3D-01, -6.2D-01, 2.2D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.433126D-01 + MO Center= 2.3D-01, -6.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.586632 1 Li s 6 -1.706077 1 Li s - 73 -1.670900 5 Li s 69 1.617837 5 Li s - 127 1.617760 7 Li s 131 -1.618011 7 Li s - 52 1.579772 4 H s 32 1.481958 2 H s - 10 -1.440617 1 Li s 149 -1.370090 8 H s + 14 2.609577 1 Li s 6 -1.708094 1 Li s + 73 -1.677983 5 Li s 69 1.623258 5 Li s + 127 1.623191 7 Li s 131 -1.624429 7 Li s + 52 1.588990 4 H s 32 1.490510 2 H s + 10 -1.447557 1 Li s 149 -1.367791 8 H s - Vector 94 Occ=0.000000D+00 E= 4.596515D-01 - MO Center= 1.3D-01, 2.9D-01, 1.4D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.595806D-01 + MO Center= 1.3D-01, 2.8D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.561205 6 Li s 14 -3.718491 1 Li s - 42 -2.594998 3 H s 149 2.521799 8 H s - 43 2.118873 3 H s 150 -2.122846 8 H s - 24 -1.870843 1 Li dxx 7 -1.835865 1 Li px - 29 -1.838332 1 Li dzz 112 1.827410 6 Li dxx + 102 4.579636 6 Li s 14 -3.731772 1 Li s + 42 -2.593288 3 H s 149 2.519899 8 H s + 43 2.118228 3 H s 150 -2.122382 8 H s + 24 -1.866430 1 Li dxx 7 -1.832268 1 Li px + 29 -1.834012 1 Li dzz 112 1.825091 6 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.661936D-01 + Vector 95 Occ=0.000000D+00 E= 4.662011D-01 MO Center= 3.9D-02, -8.9D-01, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.652662 2 H s 52 -2.571664 4 H s - 33 -2.143160 2 H s 67 -2.106188 5 Li py - 53 2.081537 4 H s 125 2.073750 7 Li py - 86 1.634344 5 Li dyy 144 -1.604467 7 Li dyy - 83 1.490202 5 Li dxx 65 -1.468319 5 Li s + 32 2.653001 2 H s 52 -2.571394 4 H s + 33 -2.145723 2 H s 67 -2.106137 5 Li py + 53 2.083476 4 H s 125 2.073599 7 Li py + 86 1.634094 5 Li dyy 144 -1.604161 7 Li dyy + 83 1.490039 5 Li dxx 65 -1.467772 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.836957D-01 - MO Center= 2.1D-02, -1.0D+00, -3.6D-03, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.836631D-01 + MO Center= 2.1D-02, -1.0D+00, -3.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.665316 4 H s 33 4.602486 2 H s - 52 -3.322281 4 H s 32 -3.298201 2 H s - 69 -2.305697 5 Li s 127 -2.269239 7 Li s - 102 2.201937 6 Li s 98 -1.682950 6 Li s - 123 1.365380 7 Li s 65 1.340517 5 Li s + 53 4.666687 4 H s 33 4.603542 2 H s + 52 -3.321127 4 H s 32 -3.297227 2 H s + 69 -2.306492 5 Li s 127 -2.269898 7 Li s + 102 2.204412 6 Li s 98 -1.682881 6 Li s + 123 1.364995 7 Li s 65 1.339941 5 Li s - Vector 97 Occ=0.000000D+00 E= 4.959126D-01 + Vector 97 Occ=0.000000D+00 E= 4.959081D-01 MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.456379 1 Li pz 7 2.397780 1 Li px - 97 1.509051 6 Li pz 95 -1.489173 6 Li px - 66 1.347767 5 Li px 126 -1.347120 7 Li pz - 28 -1.270605 1 Li dyz 25 1.254014 1 Li dxy - 29 -1.064499 1 Li dzz 84 -1.053477 5 Li dxy + 9 -2.456635 1 Li pz 7 2.397923 1 Li px + 97 1.509676 6 Li pz 95 -1.489817 6 Li px + 66 1.348117 5 Li px 126 -1.347537 7 Li pz + 28 -1.270918 1 Li dyz 25 1.254278 1 Li dxy + 29 -1.064578 1 Li dzz 84 -1.053872 5 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.260192D-01 - MO Center= -1.5D-02, 2.5D-01, -6.4D-03, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.259635D-01 + MO Center= -1.5D-02, 2.5D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.933484 1 Li s 102 -9.976049 6 Li s - 95 -3.177580 6 Li px 7 -3.159825 1 Li px - 97 -3.095621 6 Li pz 9 -3.079366 1 Li pz - 112 2.832574 6 Li dxx 117 2.784873 6 Li dzz - 24 -2.750752 1 Li dxx 29 -2.704856 1 Li dzz + 14 9.939038 1 Li s 102 -9.981457 6 Li s + 95 -3.179953 6 Li px 7 -3.162054 1 Li px + 97 -3.098010 6 Li pz 9 -3.081562 1 Li pz + 112 2.834336 6 Li dxx 117 2.786647 6 Li dzz + 24 -2.752439 1 Li dxx 29 -2.706536 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.330452D-01 + MO Center= -5.9D-02, -1.6D-01, -6.2D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.918092 5 Li s 131 -2.899174 7 Li s + 33 -2.318181 2 H s 53 2.313682 4 H s + 32 1.999556 2 H s 52 -1.950913 4 H s + 65 1.717159 5 Li s 123 -1.711848 7 Li s + 97 -1.117564 6 Li pz 88 -1.062677 5 Li dzz + + Vector 100 Occ=0.000000D+00 E= 6.045597D-01 + MO Center= 7.1D-02, -1.0D-03, 5.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.624929 2 H s 53 2.619238 4 H s + 94 2.477204 6 Li s 6 2.264099 1 Li s + 102 2.094524 6 Li s 98 -1.709269 6 Li s + 112 -1.471471 6 Li dxx 117 -1.465099 6 Li dzz + 131 -1.210221 7 Li s 73 -1.182997 5 Li s + + Vector 101 Occ=0.000000D+00 E= 6.214958D-01 + MO Center= 4.5D-02, 1.4D+00, 6.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.934131 7 Li s 65 1.904996 5 Li s + 73 1.864587 5 Li s 131 -1.825391 7 Li s + 88 -1.177264 5 Li dzz 141 1.174841 7 Li dxx + 68 -1.087650 5 Li pz 124 1.068638 7 Li px + 144 1.035635 7 Li dyy 146 1.038804 7 Li dzz + + Vector 102 Occ=0.000000D+00 E= 7.420692D-01 + MO Center= -4.6D-02, 4.5D-01, -5.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.171105 1 Li s 73 -2.505811 5 Li s + 131 -2.470653 7 Li s 6 2.437605 1 Li s + 94 2.300281 6 Li s 8 -1.950504 1 Li py + 27 -1.829961 1 Li dyy 102 1.835790 6 Li s + 126 -1.787761 7 Li pz 66 -1.762365 5 Li px + + Vector 103 Occ=0.000000D+00 E= 7.557368D-01 + MO Center= -8.1D-02, -1.0D+00, -8.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.278085 2 H s 52 -3.232757 4 H s + 24 0.853371 1 Li dxx 29 -0.783298 1 Li dzz + 7 0.703273 1 Li px 123 0.695300 7 Li s + 65 -0.673300 5 Li s 9 -0.662296 1 Li pz + 117 0.633697 6 Li dzz 39 -0.604318 2 H pz + + Vector 104 Occ=0.000000D+00 E= 7.811111D-01 + MO Center= 1.1D-01, -9.7D-01, 7.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.864528 6 Li dxx 117 -0.856973 6 Li dzz + 24 0.785813 1 Li dxx 7 0.767817 1 Li px + 29 -0.744394 1 Li dzz 9 -0.735079 1 Li pz + 97 0.707333 6 Li pz 95 -0.679150 6 Li px + 37 -0.668995 2 H px 59 0.668340 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.951292D-01 + MO Center= 5.3D-03, -9.9D-01, 2.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.602970 1 Li s 102 -3.133048 6 Li s + 94 1.981543 6 Li s 7 -1.380870 1 Li px + 9 -1.374223 1 Li pz 95 -1.148449 6 Li px + 97 -1.128103 6 Li pz 6 -0.935546 1 Li s + 26 -0.777119 1 Li dxz 29 -0.768719 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.365201D-01 + MO Center= 8.4D-02, 2.1D+00, 9.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.823432 3 H pz 156 0.824031 8 H pz + 154 -0.769735 8 H px 47 0.764492 3 H px + 9 -0.540210 1 Li pz 95 -0.497579 6 Li px + 97 0.476421 6 Li pz 7 0.451269 1 Li px + 126 -0.426492 7 Li pz 66 0.389889 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.390956D-01 + MO Center= 1.1D-01, 2.0D+00, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.000849 1 Li s 73 -1.273599 5 Li s + 131 -1.263032 7 Li s 7 -1.100426 1 Li px + 149 -1.095628 8 H s 9 -1.048450 1 Li pz + 123 -1.031167 7 Li s 65 -0.988514 5 Li s + 148 0.907417 8 H s 42 -0.868657 3 H s + + Vector 108 Occ=0.000000D+00 E= 8.545926D-01 + MO Center= 7.4D-02, 2.0D+00, 8.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.323916 6 Li s 10 1.119028 1 Li s + 48 1.096932 3 H py 42 -1.021314 3 H s + 73 -1.010612 5 Li s 131 -1.008478 7 Li s + 6 0.994120 1 Li s 32 -0.877417 2 H s + 52 -0.877887 4 H s 95 0.858736 6 Li px + + Vector 109 Occ=0.000000D+00 E= 8.756114D-01 + MO Center= -5.4D-01, -5.7D-01, 5.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.115646 2 H s 123 -3.096858 7 Li s + 52 -2.287831 4 H s 65 1.925647 5 Li s + 125 1.242627 7 Li py 33 -1.171653 2 H s + 142 1.126451 7 Li dxy 67 -1.027371 5 Li py + 38 1.018567 2 H py 145 -1.003071 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.775637D-01 + MO Center= 5.1D-01, -4.5D-01, -5.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.059622 4 H s 65 -2.617485 5 Li s + 32 2.195080 2 H s 53 -1.250623 4 H s + 123 -1.128440 7 Li s 97 0.938588 6 Li pz + 95 0.930452 6 Li px 58 0.894630 4 H py + 83 0.875815 5 Li dxx 88 0.830610 5 Li dzz + + Vector 111 Occ=0.000000D+00 E= 8.988611D-01 + MO Center= 2.1D-02, -6.1D-01, -4.0D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.204915 5 Li s 123 2.116043 7 Li s + 33 -0.928389 2 H s 53 -0.884741 4 H s + 83 -0.700292 5 Li dxx 88 -0.681556 5 Li dzz + 146 -0.675587 7 Li dzz 141 -0.666514 7 Li dxx + 67 -0.651287 5 Li py 87 -0.626329 5 Li dyz + + Vector 112 Occ=0.000000D+00 E= 1.136044D+00 + MO Center= -4.5D-02, 1.5D-01, -4.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.896100 5 Li dxy 136 -0.885068 7 Li dxy + 139 -0.881589 7 Li dyz 81 0.872502 5 Li dyz + 142 0.656731 7 Li dxy 87 -0.648671 5 Li dyz + 65 -0.610646 5 Li s 84 -0.590611 5 Li dxy + 123 0.586997 7 Li s 145 0.577858 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.145519D+00 + MO Center= -2.4D-01, 2.7D-01, -1.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.043949 7 Li s 65 0.996610 5 Li s + 140 0.881037 7 Li dzz 77 -0.848810 5 Li dxx + 127 -0.678553 7 Li s 9 0.665228 1 Li pz + 69 0.666212 5 Li s 145 -0.662936 7 Li dyz + 7 -0.630521 1 Li px 28 0.593580 1 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.147096D+00 + MO Center= -8.2D-02, -6.8D-02, -1.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.762835 1 Li s 98 -1.633478 6 Li s + 78 0.975427 5 Li dxy 139 0.910091 7 Li dyz + 65 -0.877792 5 Li s 136 0.758449 7 Li dxy + 123 -0.722600 7 Li s 84 -0.716230 5 Li dxy + 81 0.696344 5 Li dyz 145 -0.628426 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.155330D+00 + MO Center= -3.1D-01, -2.5D-01, -3.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.529637 1 Li s 102 -1.706943 6 Li s + 33 -1.336700 2 H s 53 -1.312294 4 H s + 73 1.291445 5 Li s 131 1.289975 7 Li s + 98 1.016838 6 Li s 14 -0.959395 1 Li s + 127 -0.827846 7 Li s 69 -0.812231 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.161737D+00 + MO Center= -8.6D-02, 2.0D-01, -8.0D-04, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.269719 5 Li s 123 -1.247028 7 Li s + 69 0.917367 5 Li s 127 -0.883398 7 Li s + 135 0.871927 7 Li dxx 82 -0.859692 5 Li dzz + 73 -0.672868 5 Li s 131 0.651333 7 Li s + 139 0.647337 7 Li dyz 78 -0.619175 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.169633D+00 + MO Center= -2.2D-01, 7.4D-02, -3.5D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.474677 7 Li s 65 2.417507 5 Li s + 33 1.367783 2 H s 53 -1.311473 4 H s + 73 -1.161509 5 Li s 127 -1.128800 7 Li s + 131 1.115851 7 Li s 137 -1.114388 7 Li dxz + 69 1.083655 5 Li s 79 1.043008 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.172388D+00 + MO Center= -1.0D-02, 3.4D-01, -1.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.147120 5 Li dxz 137 1.082576 7 Li dxz + 69 0.702148 5 Li s 85 -0.679441 5 Li dxz + 127 0.646554 7 Li s 143 -0.644629 7 Li dxz + 65 0.577241 5 Li s 10 -0.527220 1 Li s + 81 -0.457093 5 Li dyz 123 0.451491 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.176926D+00 + MO Center= 1.7D-01, -1.3D-01, 1.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.009536 6 Li s 14 -1.410125 1 Li s + 53 -1.053320 4 H s 131 1.038914 7 Li s + 73 1.026214 5 Li s 33 -1.012993 2 H s + 102 -0.737763 6 Li s 82 0.623014 5 Li dzz + 135 0.609647 7 Li dxx 88 -0.530124 5 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.202121D+00 + MO Center= -6.0D-01, -5.0D-01, -5.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.218830 2 H s 53 -1.018934 4 H s + 22 -0.962049 1 Li dyz 19 0.780577 1 Li dxy + 79 -0.728077 5 Li dxz 28 0.703922 1 Li dyz + 137 0.644692 7 Li dxz 123 -0.607854 7 Li s + 131 0.609251 7 Li s 73 -0.576872 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.204224D+00 + MO Center= -7.2D-01, -1.2D+00, -7.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.508099 6 Li s 98 1.817262 6 Li s + 6 -1.685803 1 Li s 65 -1.664445 5 Li s + 123 -1.580964 7 Li s 69 -1.358446 5 Li s + 127 -1.282292 7 Li s 20 1.051394 1 Li dxz + 27 1.005262 1 Li dyy 26 -0.986256 1 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.208730D+00 + MO Center= 4.9D-01, -9.4D-01, 4.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.096518 1 Li s 65 -1.812490 5 Li s + 123 -1.781462 7 Li s 69 -1.643359 5 Li s + 10 1.584905 1 Li s 127 -1.587868 7 Li s + 94 -1.401331 6 Li s 53 1.035975 4 H s + 33 0.902571 2 H s 114 -0.868824 6 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.210486D+00 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.072217 6 Li dxy 110 -1.059856 6 Li dyz + 113 -0.881892 6 Li dxy 116 0.869382 6 Li dyz + 19 -0.638686 1 Li dxy 25 0.635414 1 Li dxy + 22 0.623885 1 Li dyz 28 -0.625173 1 Li dyz + 7 0.619811 1 Li px 9 -0.611252 1 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.225513D+00 + MO Center= 9.9D-02, -1.2D+00, 8.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.861674 1 Li s 10 1.665123 1 Li s + 98 -1.520297 6 Li s 14 -1.495994 1 Li s + 94 -1.352175 6 Li s 102 1.275257 6 Li s + 114 -1.135811 6 Li dxz 26 1.093090 1 Li dxz + 108 1.057571 6 Li dxz 148 -0.956056 8 H s + + Vector 125 Occ=0.000000D+00 E= 1.232618D+00 + MO Center= -1.4D-01, -7.3D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -0.866436 8 H s 41 0.844964 3 H s + 123 0.781158 7 Li s 65 0.776623 5 Li s + 19 -0.698703 1 Li dxy 22 -0.679546 1 Li dyz + 107 -0.627809 6 Li dxy 110 -0.627413 6 Li dyz + 113 0.577800 6 Li dxy 116 0.575315 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.243799D+00 + MO Center= 2.4D-01, -6.7D-01, 2.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.086800 7 Li s 65 2.069228 5 Li s + 94 1.855712 6 Li s 32 1.320658 2 H s + 52 1.314721 4 H s 115 -0.990446 6 Li dyy + 144 -0.910117 7 Li dyy 86 -0.898898 5 Li dyy + 112 -0.886382 6 Li dxx 117 -0.888840 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.308321D+00 + MO Center= 3.8D-01, -6.9D-01, 3.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.051745 5 Li s 123 -2.946726 7 Li s + 83 -1.292386 5 Li dxx 146 1.269255 7 Li dzz + 88 -1.213563 5 Li dzz 141 1.193036 7 Li dxx + 86 -1.175271 5 Li dyy 144 1.140898 7 Li dyy + 107 -0.818263 6 Li dxy 110 0.821805 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.323888D+00 + MO Center= -9.3D-02, -1.1D+00, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.589655 7 Li s 65 2.472062 5 Li s + 20 1.320655 1 Li dxz 14 1.185830 1 Li s + 108 1.171721 6 Li dxz 10 -1.093586 1 Li s + 73 -1.043575 5 Li s 131 -1.042946 7 Li s + 98 -0.958079 6 Li s 26 -0.883628 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.329222D+00 + MO Center= 1.0D-01, 2.2D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.724805 3 H s 148 -5.735352 8 H s + 47 2.681579 3 H px 154 2.687897 8 H px + 49 2.642817 3 H pz 156 2.648227 8 H pz + 6 -2.065259 1 Li s 14 1.885827 1 Li s + 102 -1.872152 6 Li s 42 1.584252 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.331844D+00 + MO Center= -8.7D-01, -1.1D+00, -8.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.557181 7 Li s 65 1.497778 5 Li s + 18 -0.812051 1 Li dxx 23 0.785750 1 Li dzz + 19 -0.651636 1 Li dxy 22 0.645238 1 Li dyz + 141 0.634023 7 Li dxx 53 -0.627758 4 H s + 88 -0.607885 5 Li dzz 33 0.579823 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.356158D+00 + MO Center= 4.8D-01, -1.0D+00, 5.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.783294 6 Li dxx 111 -0.785742 6 Li dzz + 123 0.640854 7 Li s 33 0.568561 2 H s + 53 -0.546640 4 H s 131 0.548931 7 Li s + 73 -0.540712 5 Li s 138 -0.526714 7 Li dyy + 65 -0.515305 5 Li s 80 0.496771 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.365610D+00 + MO Center= 5.7D-02, -5.5D-01, -4.2D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.411970 5 Li s 6 2.357109 1 Li s + 123 2.364689 7 Li s 94 1.411915 6 Li s + 88 -1.259853 5 Li dzz 83 -1.220759 5 Li dxx + 141 -1.221801 7 Li dxx 146 -1.205049 7 Li dzz + 80 -0.929873 5 Li dyy 138 -0.898175 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.493857D+00 + MO Center= -3.5D-01, -4.2D-01, -3.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.833577 1 Li s 65 11.491599 5 Li s + 123 11.484400 7 Li s 94 7.038996 6 Li s + 24 -4.513007 1 Li dxx 29 -4.512005 1 Li dzz + 27 -4.431758 1 Li dyy 86 -3.847040 5 Li dyy + 144 -3.842296 7 Li dyy 88 -3.797076 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.537670D+00 + MO Center= -8.9D-02, 5.2D-01, -6.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.669909 7 Li s 65 16.583327 5 Li s + 86 -5.531476 5 Li dyy 144 5.554776 7 Li dyy + 146 5.530667 7 Li dzz 83 -5.492226 5 Li dxx + 88 -5.492956 5 Li dzz 141 5.516638 7 Li dxx + 119 2.858229 7 Li s 61 -2.843405 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.573216D+00 + MO Center= -8.3D-01, -7.9D-01, -8.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.678829 1 Li s 65 -9.473316 5 Li s + 123 -9.309055 7 Li s 24 -7.080741 1 Li dxx + 29 -7.073788 1 Li dzz 27 -6.802733 1 Li dyy + 94 -4.146171 6 Li s 83 3.491947 5 Li dxx + 2 -3.453512 1 Li s 146 3.443923 7 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.591306D+00 + MO Center= 1.1D+00, -1.2D+00, 1.1D+00, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 22.734510 6 Li s 112 -7.915761 6 Li dxx + 117 -7.906223 6 Li dzz 115 -7.639897 6 Li dyy + 65 -6.186566 5 Li s 123 -6.213323 7 Li s + 90 -3.947568 6 Li s 109 -3.890143 6 Li dyy + 106 -3.720756 6 Li dxx 111 -3.725045 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.248395D+00 + MO Center= 1.6D-01, 2.5D+00, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.055869 8 H s 41 3.834573 3 H s + 102 3.201311 6 Li s 14 -3.094130 1 Li s + 149 2.173738 8 H s 42 -2.016646 3 H s + 150 -1.679563 8 H s 43 1.613571 3 H s + 147 1.213923 8 H s 40 -1.045252 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.268089D+00 + MO Center= 6.4D-02, 2.5D+00, 7.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.058621 1 Li s 73 -1.939805 5 Li s + 131 -1.934439 7 Li s 41 1.816543 3 H s + 102 1.639560 6 Li s 42 -1.440101 3 H s + 148 1.258107 8 H s 40 -1.203293 3 H s + 149 -1.064817 8 H s 43 1.031625 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.405893D+00 + MO Center= 3.5D-02, -1.2D+00, -3.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.119473 4 H s 32 3.052286 2 H s + 51 2.016798 4 H s 31 -1.961577 2 H s + 53 1.350944 4 H s 33 -1.285624 2 H s + 50 -1.178607 4 H s 30 1.146106 2 H s + 131 -0.591936 7 Li s 73 0.574869 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.414470D+00 + MO Center= -2.8D-02, -1.1D+00, 2.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.789395 2 H s 52 2.696191 4 H s + 33 -2.064830 2 H s 31 -2.024012 2 H s + 53 -2.029744 4 H s 51 -1.968315 4 H s + 30 1.185317 2 H s 50 1.153108 4 H s + 6 0.774090 1 Li s 94 0.752986 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.186420D+00 + MO Center= 1.1D-01, 2.5D+00, 1.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.657644 8 H s 41 0.647753 3 H s + 44 0.524004 3 H px 46 0.517521 3 H pz + 151 -0.510597 8 H px 153 -0.503141 8 H pz + 14 0.447613 1 Li s 42 -0.447019 3 H s + 69 -0.436452 5 Li s 127 -0.435582 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.387189D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.851857 5 Li s 123 -0.839844 7 Li s + 153 0.617764 8 H pz 46 0.607553 3 H pz + 151 -0.609094 8 H px 44 -0.599826 3 H px + 156 -0.359014 8 H pz 49 -0.357122 3 H pz + 47 0.352776 3 H px 154 0.353851 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.457004D+00 + MO Center= 1.2D-01, 2.4D+00, 1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.455868 5 Li s 123 1.454173 7 Li s + 152 0.864708 8 H py 45 0.842658 3 H py + 88 -0.733163 5 Li dzz 141 -0.724261 7 Li dxx + 146 -0.721993 7 Li dzz 83 -0.715519 5 Li dxx + 14 -0.704671 1 Li s 6 -0.627202 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.783700D+00 + MO Center= 1.4D-02, -5.1D-01, 1.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.306426 2 H s 52 -1.301008 4 H s + 65 0.684427 5 Li s 123 -0.677338 7 Li s + 35 -0.629125 2 H py 55 0.621551 4 H py + 38 0.475241 2 H py 58 -0.470449 4 H py + 56 0.390784 4 H pz 34 -0.382843 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.789848D+00 + MO Center= 9.4D-02, 1.8D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.593694 2 H s 46 0.583412 3 H pz + 52 -0.586022 4 H s 153 -0.584469 8 H pz + 44 -0.575418 3 H px 151 0.576798 8 H px + 49 -0.440838 3 H pz 156 0.442112 8 H pz + 47 0.435176 3 H px 154 -0.436208 8 H px + + Vector 146 Occ=0.000000D+00 E= 3.796251D+00 + MO Center= 7.7D-02, 1.6D+00, 7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.379205 6 Li s 45 -0.819863 3 H py + 152 0.754361 8 H py 6 -0.656942 1 Li s + 10 0.631159 1 Li s 48 0.626881 3 H py + 155 -0.570803 8 H py 98 -0.457045 6 Li s + 115 -0.441392 6 Li dyy 52 -0.377838 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.826273D+00 + MO Center= 5.8D-02, -4.1D-01, 3.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.092161 5 Li s 123 -1.085401 7 Li s + 52 1.053557 4 H s 32 1.044884 2 H s + 102 1.046939 6 Li s 14 -0.682158 1 Li s + 55 -0.677441 4 H py 35 -0.673125 2 H py + 6 -0.636566 1 Li s 95 0.612781 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.837652D+00 + MO Center= -1.2D-02, -1.0D+00, -4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.520111 1 Li s 102 -1.107048 6 Li s + 6 -0.991583 1 Li s 65 -0.828954 5 Li s + 123 -0.831179 7 Li s 32 0.786319 2 H s + 52 0.789168 4 H s 7 -0.705416 1 Li px + 9 -0.685495 1 Li pz 54 0.667007 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.868292D+00 + MO Center= -1.9D-02, -1.2D+00, 1.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.825814 2 H pz 54 -0.817247 4 H px + 39 -0.642614 2 H pz 57 0.635849 4 H px + 9 -0.438358 1 Li pz 7 0.418136 1 Li px + 34 0.336777 2 H px 56 -0.304687 4 H pz + 29 -0.275822 1 Li dzz 24 0.270080 1 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.906340D+00 + MO Center= 6.5D-03, -1.2D+00, -1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.721798 4 H pz 34 0.717586 2 H px + 59 0.594373 4 H pz 37 -0.590528 2 H px + 55 0.569988 4 H py 35 -0.560096 2 H py + 58 -0.503871 4 H py 38 0.494713 2 H py + 73 -0.460673 5 Li s 131 0.462254 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.974310D+00 + MO Center= 7.6D-03, -1.2D+00, 1.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.002264 6 Li s 6 0.820932 1 Li s + 56 0.642796 4 H pz 34 0.636819 2 H px + 59 -0.584263 4 H pz 37 -0.578588 2 H px + 36 -0.573348 2 H pz 54 -0.554439 4 H px + 39 0.521709 2 H pz 57 0.505000 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.319592D+00 + MO Center= -1.6D-01, 4.5D-01, 1.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.370120 7 Li s 65 3.221845 5 Li s + 118 1.180143 7 Li s 60 -1.125549 5 Li s + 119 -0.929622 7 Li s 61 0.885500 5 Li s + 141 0.869470 7 Li dxx 144 0.872568 7 Li dyy + 146 0.869590 7 Li dzz 73 0.845590 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.328401D+00 + MO Center= 1.7D-02, 3.7D-01, -1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.139229 5 Li s 123 2.986414 7 Li s + 60 -1.156315 5 Li s 118 -1.102379 7 Li s + 61 0.937273 5 Li s 119 0.894478 7 Li s + 6 -0.811319 1 Li s 86 -0.784982 5 Li dyy + 88 -0.756989 5 Li dzz 83 -0.746718 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.352093D+00 + MO Center= -1.6D-01, -1.3D+00, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.420583 1 Li s 94 -3.191656 6 Li s + 1 -1.177243 1 Li s 89 1.035256 6 Li s + 2 0.917929 1 Li s 27 -0.896467 1 Li dyy + 24 -0.886709 1 Li dxx 29 -0.887969 1 Li dzz + 14 0.828708 1 Li s 112 0.828022 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.399365D+00 + MO Center= 9.3D-02, -1.4D+00, 8.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.185064 6 Li s 6 2.780731 1 Li s + 89 -1.181649 6 Li s 1 -1.064726 1 Li s + 90 0.958030 6 Li s 2 0.878187 1 Li s + 112 -0.859661 6 Li dxx 117 -0.859666 6 Li dzz + 115 -0.818845 6 Li dyy 106 -0.765802 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.014741D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.368958 3 H s 148 -1.372970 8 H s + 102 -1.215480 6 Li s 14 1.158710 1 Li s + 42 0.961040 3 H s 149 -0.953491 8 H s + 47 0.943386 3 H px 154 0.944458 8 H px + 49 0.930557 3 H pz 156 0.931802 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.789354D+00 + Vector 1 Occ=1.000000D+00 E=-1.789355D+00 MO Center= -1.9D+00, 4.5D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587092 7 Li s 119 0.436958 7 Li s + 118 0.587092 7 Li s 119 0.436957 7 Li s + 123 0.078980 7 Li s 144 -0.034035 7 Li dyy + 146 -0.034007 7 Li dzz 141 -0.033807 7 Li dxx + 73 0.032965 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.789015D+00 + Vector 2 Occ=1.000000D+00 E=-1.789016D+00 MO Center= 1.7D+00, 4.6D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587086 5 Li s 61 0.436953 5 Li s + 60 0.587086 5 Li s 61 0.436952 5 Li s + 65 0.078950 5 Li s 83 -0.033970 5 Li dxx + 86 -0.034087 5 Li dyy 88 -0.033858 5 Li dzz + 131 0.032932 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.759581D+00 + Vector 3 Occ=1.000000D+00 E=-1.759594D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587042 6 Li s 90 0.434519 6 Li s + 89 0.587042 6 Li s 90 0.434517 6 Li s + 94 0.099477 6 Li s 112 -0.042249 6 Li dxx + 117 -0.042212 6 Li dzz 115 -0.040643 6 Li dyy + 98 0.028604 6 Li s 102 -0.027842 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.756853D+00 + Vector 4 Occ=1.000000D+00 E=-1.756867D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587146 1 Li s 2 0.434036 1 Li s + 1 0.587146 1 Li s 2 0.434034 1 Li s + 6 0.101318 1 Li s 24 -0.043854 1 Li dxx + 29 -0.043835 1 Li dzz 27 -0.042121 1 Li dyy + 10 0.030040 1 Li s 14 -0.025555 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.998613D-01 + Vector 5 Occ=1.000000D+00 E=-3.998656D-01 MO Center= 1.1D-01, 2.5D+00, 1.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246537 3 H s 148 0.243756 8 H s - 149 0.198675 8 H s 42 0.193160 3 H s - 40 0.180186 3 H s 147 0.179809 8 H s + 41 0.246538 3 H s 148 0.243757 8 H s + 149 0.198666 8 H s 42 0.193167 3 H s + 40 0.180177 3 H s 147 0.179800 8 H s + 14 -0.110777 1 Li s 73 0.097448 5 Li s + 131 0.096972 7 Li s 102 -0.076237 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.891967D-01 - MO Center= 1.1D-04, -1.1D+00, -2.3D-03, r^2= 3.5D+00 + Vector 6 Occ=1.000000D+00 E=-2.892000D-01 + MO Center= 6.1D-05, -1.1D+00, -2.3D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.270408 2 H s 52 0.268920 4 H s - 94 0.177673 6 Li s 6 0.174391 1 Li s - 31 0.174410 2 H s 51 0.173805 4 H s + 32 0.270371 2 H s 52 0.268870 4 H s + 94 0.177688 6 Li s 6 0.174406 1 Li s + 31 0.174415 2 H s 51 0.173804 4 H s + 65 0.134554 5 Li s 123 0.134471 7 Li s + 33 -0.127934 2 H s 53 -0.127851 4 H s - Vector 7 Occ=1.000000D+00 E=-2.543642D-01 - MO Center= 1.1D-02, -1.1D+00, -3.2D-03, r^2= 4.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.543839D-01 + MO Center= 1.1D-02, -1.1D+00, -3.3D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312916 2 H s 52 -0.313082 4 H s - 31 0.196983 2 H s 51 -0.197447 4 H s - 65 -0.161940 5 Li s 123 0.161467 7 Li s + 32 0.312878 2 H s 52 -0.313048 4 H s + 31 0.196984 2 H s 51 -0.197453 4 H s + 65 -0.161935 5 Li s 123 0.161458 7 Li s + 30 0.128002 2 H s 50 -0.128350 4 H s + 61 0.063398 5 Li s 119 -0.063154 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.619831D-01 + Vector 8 Occ=0.000000D+00 E=-1.619833D-01 MO Center= -2.1D+00, 1.3D+00, 2.1D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.631924 7 Li s 123 0.475592 7 Li s - 131 0.212774 7 Li s 69 -0.201920 5 Li s - 125 0.199770 7 Li py 73 -0.195945 5 Li s - 124 -0.164814 7 Li px 126 0.156290 7 Li pz + 127 0.631374 7 Li s 123 0.475083 7 Li s + 131 0.215793 7 Li s 69 -0.204019 5 Li s + 125 0.199704 7 Li py 73 -0.197198 5 Li s + 124 -0.164645 7 Li px 126 0.156120 7 Li pz + 119 -0.137373 7 Li s 65 -0.116245 5 Li s - Vector 9 Occ=0.000000D+00 E=-1.617465D-01 + Vector 9 Occ=0.000000D+00 E=-1.617448D-01 MO Center= 2.0D+00, 1.2D+00, -2.2D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.611450 5 Li s 65 0.478629 5 Li s - 67 0.187658 5 Li py 68 -0.163711 5 Li pz + 69 0.610594 5 Li s 65 0.478157 5 Li s + 67 0.187397 5 Li py 68 -0.163504 5 Li pz + 66 0.149455 5 Li px 73 0.138486 5 Li s + 61 -0.137789 5 Li s 123 0.131414 7 Li s + 127 0.118532 7 Li s 87 -0.105074 5 Li dyz - Vector 10 Occ=0.000000D+00 E=-1.426799D-01 + Vector 10 Occ=0.000000D+00 E=-1.426847D-01 MO Center= 4.4D-01, -8.7D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.475148 6 Li s 102 0.452969 6 Li s - 14 -0.357837 1 Li s 43 -0.345149 3 H s - 150 0.329792 8 H s 94 0.276136 6 Li s - 10 -0.254833 1 Li s 6 -0.248040 1 Li s + 98 0.474354 6 Li s 102 0.456445 6 Li s + 14 -0.360319 1 Li s 43 -0.345162 3 H s + 150 0.329797 8 H s 94 0.276141 6 Li s + 10 -0.254670 1 Li s 6 -0.248129 1 Li s + 53 -0.097116 4 H s 33 -0.096080 2 H s - Vector 11 Occ=0.000000D+00 E=-1.316363D-01 - MO Center= -3.2D-01, -2.4D+00, -3.3D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.316369D-01 + MO Center= -3.2D-01, -2.4D+00, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.530003 6 Li s 33 -0.484271 2 H s - 53 -0.483243 4 H s 10 0.476997 1 Li s - 14 0.350172 1 Li s 102 0.234835 6 Li s - 6 0.230862 1 Li s 73 -0.225916 5 Li s - 131 -0.224187 7 Li s 94 0.160897 6 Li s + 98 0.529217 6 Li s 33 -0.484303 2 H s + 53 -0.483272 4 H s 10 0.475986 1 Li s + 14 0.353709 1 Li s 102 0.238221 6 Li s + 6 0.230900 1 Li s 73 -0.229660 5 Li s + 131 -0.227795 7 Li s 94 0.161048 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.072509D-01 + Vector 12 Occ=0.000000D+00 E=-1.072458D-01 MO Center= 4.1D-01, -4.6D-01, 5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.040964 3 H s 150 -0.858936 8 H s - 10 -0.645330 1 Li s 98 0.506304 6 Li s - 100 -0.382908 6 Li py 128 -0.288882 7 Li px - 14 0.252585 1 Li s 72 -0.250571 5 Li pz - 101 -0.152299 6 Li pz 102 -0.151081 6 Li s + 43 1.044903 3 H s 150 -0.863491 8 H s + 10 -0.648732 1 Li s 98 0.509608 6 Li s + 100 -0.383912 6 Li py 128 -0.289475 7 Li px + 14 0.255267 1 Li s 72 -0.250243 5 Li pz + 101 -0.151979 6 Li pz 102 -0.152407 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.068610D-01 - MO Center= -1.3D-01, 9.0D-02, 1.7D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.068607D-01 + MO Center= -1.2D-01, 9.0D-02, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.395850 5 Li pz 128 -0.386335 7 Li px - 130 -0.331005 7 Li pz 73 0.252850 5 Li s - 70 0.224758 5 Li px 131 -0.197485 7 Li s - 33 0.182769 2 H s 69 0.154242 5 Li s - 53 -0.151896 4 H s + 72 0.396690 5 Li pz 128 -0.385999 7 Li px + 130 -0.330742 7 Li pz 73 0.252988 5 Li s + 70 0.225728 5 Li px 131 -0.197803 7 Li s + 33 0.182375 2 H s 69 0.154127 5 Li s + 53 -0.151777 4 H s 127 -0.144336 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.067063D-01 - MO Center= -1.6D-01, -1.8D-01, -5.4D-01, r^2= 1.9D+01 + Vector 14 Occ=0.000000D+00 E=-1.067044D-01 + MO Center= -1.7D-01, -1.8D-01, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.961663 8 H s 43 -0.797497 3 H s - 98 -0.763751 6 Li s 10 0.717426 1 Li s - 70 0.362315 5 Li px 14 0.321250 1 Li s - 130 0.267606 7 Li pz 12 -0.235512 1 Li py - 13 0.196835 1 Li pz 131 -0.185826 7 Li s + 150 0.957968 8 H s 43 -0.792555 3 H s + 98 -0.761090 6 Li s 10 0.714322 1 Li s + 70 0.362180 5 Li px 14 0.318803 1 Li s + 130 0.268505 7 Li pz 12 -0.236849 1 Li py + 13 0.196687 1 Li pz 131 -0.185433 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.695955D-02 - MO Center= -7.0D-04, -5.6D-01, 4.3D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.694401D-02 + MO Center= -1.1D-03, -5.5D-01, 4.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.533306 7 Li py 33 0.520967 2 H s - 71 -0.519011 5 Li py 53 -0.511854 4 H s - 72 -0.352934 5 Li pz 130 -0.347154 7 Li pz - 70 0.345016 5 Li px 128 0.345791 7 Li px - 73 0.343161 5 Li s 131 -0.337718 7 Li s + 129 0.534419 7 Li py 33 0.522740 2 H s + 71 -0.520024 5 Li py 53 -0.513588 4 H s + 73 0.366928 5 Li s 131 -0.361368 7 Li s + 72 -0.353462 5 Li pz 130 -0.347725 7 Li pz + 70 0.345597 5 Li px 128 0.346318 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.306972D-02 - MO Center= 3.3D-02, 9.1D-01, -2.0D-02, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-9.305877D-02 + MO Center= 3.3D-02, 9.1D-01, -2.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.912306 1 Li s 131 -0.751075 7 Li s - 73 -0.744896 5 Li s 71 -0.579078 5 Li py - 129 -0.571828 7 Li py 53 -0.494997 4 H s - 33 -0.488356 2 H s 127 0.479546 7 Li s - 69 0.471014 5 Li s 102 0.362928 6 Li s + 14 0.911806 1 Li s 131 -0.753397 7 Li s + 73 -0.746358 5 Li s 71 -0.580218 5 Li py + 129 -0.572879 7 Li py 53 -0.495608 4 H s + 33 -0.488857 2 H s 127 0.478168 7 Li s + 69 0.469520 5 Li s 102 0.367478 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.840549D-02 + Vector 17 Occ=0.000000D+00 E=-7.836782D-02 MO Center= 1.2D-01, 1.9D+00, 1.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.903735 1 Li s 73 -4.191201 5 Li s - 131 -4.198727 7 Li s 102 2.457478 6 Li s - 10 0.831629 1 Li s 134 0.686737 7 Li pz - 74 0.670957 5 Li px 98 0.642434 6 Li s - 76 -0.639049 5 Li pz 132 -0.633148 7 Li px + 14 4.896655 1 Li s 73 -4.179911 5 Li s + 131 -4.187898 7 Li s 102 2.444651 6 Li s + 10 0.831580 1 Li s 134 0.687390 7 Li pz + 74 0.671565 5 Li px 98 0.643621 6 Li s + 76 -0.639457 5 Li pz 132 -0.633598 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.110979D-02 - MO Center= 4.3D-02, -8.8D-01, 3.4D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.106401D-02 + MO Center= 4.2D-02, -8.7D-01, 3.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.047664 5 Li s 131 -2.010687 7 Li s - 33 0.653663 2 H s 53 -0.650427 4 H s - 76 0.576733 5 Li pz 132 -0.559245 7 Li px - 134 0.548650 7 Li pz 74 -0.541717 5 Li px - 101 -0.532948 6 Li pz 99 0.528522 6 Li px + 73 2.113489 5 Li s 131 -2.076008 7 Li s + 33 0.662757 2 H s 53 -0.659415 4 H s + 76 0.581062 5 Li pz 132 -0.563585 7 Li px + 134 0.551889 7 Li pz 74 -0.544983 5 Li px + 101 -0.537236 6 Li pz 99 0.532780 6 Li px - Vector 19 Occ=0.000000D+00 E=-6.791161D-02 - MO Center= 1.8D-01, 7.9D-01, 1.9D-01, r^2= 2.6D+01 + Vector 19 Occ=0.000000D+00 E=-6.787232D-02 + MO Center= 1.8D-01, 8.2D-01, 1.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.785375 6 Li s 14 4.424529 1 Li s - 150 -2.942838 8 H s 43 2.638809 3 H s - 98 -1.454080 6 Li s 10 1.040560 1 Li s - 104 -0.900432 6 Li py 128 0.842986 7 Li px - 16 0.828370 1 Li py 72 0.823420 5 Li pz + 102 -4.707084 6 Li s 14 4.342728 1 Li s + 150 -2.958666 8 H s 43 2.657290 3 H s + 98 -1.459251 6 Li s 10 1.041387 1 Li s + 104 -0.877120 6 Li py 128 0.843847 7 Li px + 72 0.824201 5 Li pz 16 0.809642 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.332332D-02 - MO Center= 1.0D-01, -3.1D+00, 8.2D-02, r^2= 2.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.313689D-02 + MO Center= 1.2D-01, -3.1D+00, 9.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.285499 6 Li s 73 -2.084078 5 Li s - 131 -2.070125 7 Li s 33 -1.508847 2 H s - 53 -1.503509 4 H s 14 1.111745 1 Li s - 43 -0.798160 3 H s 103 -0.661856 6 Li px - 105 -0.653392 6 Li pz 127 0.596260 7 Li s + 102 4.548058 6 Li s 73 -2.319909 5 Li s + 131 -2.301201 7 Li s 33 -1.539970 2 H s + 53 -1.534541 4 H s 14 1.318636 1 Li s + 43 -0.811291 3 H s 103 -0.696297 6 Li px + 105 -0.687492 6 Li pz 127 0.616808 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.169977D-02 - MO Center= -1.2D-01, -7.4D-01, -1.3D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.159214D-02 + MO Center= -1.5D-01, -7.5D-01, -1.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.539906 6 Li s 14 -4.710107 1 Li s - 43 -1.932691 3 H s 150 1.897591 8 H s - 73 -1.004298 5 Li s 131 -0.993024 7 Li s - 103 -0.922506 6 Li px 15 -0.912148 1 Li px - 105 -0.912870 6 Li pz 17 -0.890134 1 Li pz + 102 6.716383 6 Li s 14 -5.022552 1 Li s + 43 -1.921148 3 H s 150 1.892073 8 H s + 15 -0.962071 1 Li px 103 -0.960783 6 Li px + 105 -0.950906 6 Li pz 17 -0.938937 1 Li pz + 73 -0.942771 5 Li s 131 -0.931388 7 Li s - Vector 22 Occ=0.000000D+00 E=-5.973702D-02 - MO Center= 9.4D-01, 9.5D-01, 9.7D-01, r^2= 4.4D+01 + Vector 22 Occ=0.000000D+00 E=-5.952530D-02 + MO Center= 9.5D-01, 7.1D-01, 9.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.688111 5 Li s 131 -1.673371 7 Li s - 105 1.063379 6 Li pz 103 -1.054740 6 Li px - 101 0.894538 6 Li pz 99 -0.885191 6 Li px - 17 -0.620774 1 Li pz 15 0.603377 1 Li px - 70 0.584824 5 Li px 130 -0.583825 7 Li pz + 73 1.975656 5 Li s 131 -1.964810 7 Li s + 105 1.124196 6 Li pz 103 -1.115102 6 Li px + 101 0.951169 6 Li pz 99 -0.941053 6 Li px + 76 0.665715 5 Li pz 132 -0.664947 7 Li px + 17 -0.629544 1 Li pz 13 -0.622474 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.720026D-02 - MO Center= -9.2D-01, 3.9D-01, -8.1D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.696252D-02 + MO Center= -9.2D-01, 6.1D-01, -8.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.100886 1 Li px 17 -1.090862 1 Li pz - 11 0.904340 1 Li px 13 -0.903117 1 Li pz - 105 0.906776 6 Li pz 103 -0.877874 6 Li px - 132 -0.760921 7 Li px 128 -0.752271 7 Li px - 72 0.737686 5 Li pz 76 0.729163 5 Li pz + 15 1.084699 1 Li px 17 -1.075580 1 Li pz + 73 -1.009168 5 Li s 11 0.885802 1 Li px + 13 -0.883304 1 Li pz 131 0.886145 7 Li s + 105 0.775728 6 Li pz 103 -0.749026 6 Li px + 128 -0.738068 7 Li px 72 0.723274 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.578778D-02 - MO Center= 9.6D-01, -2.0D-01, 9.3D-01, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.563422D-02 + MO Center= 8.8D-01, -1.9D-01, 8.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.341709 1 Li s 102 -2.802569 6 Li s - 131 -2.163649 7 Li s 73 -2.152689 5 Li s - 150 -1.797047 8 H s 10 1.576422 1 Li s - 43 1.582532 3 H s 17 1.254589 1 Li pz - 15 1.247557 1 Li px 103 1.067215 6 Li px + 14 6.506026 1 Li s 102 -2.404645 6 Li s + 131 -1.964982 7 Li s 73 -1.941417 5 Li s + 150 -1.797150 8 H s 43 1.598374 3 H s + 10 1.567133 1 Li s 17 1.140396 1 Li pz + 15 1.130794 1 Li px 103 0.962847 6 Li px - Vector 25 Occ=0.000000D+00 E=-5.420293D-02 - MO Center= -6.1D-01, 1.5D+00, -6.9D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.365896D-02 + MO Center= -5.5D-01, 1.5D+00, -6.3D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.516999 1 Li s 102 5.251162 6 Li s - 73 -5.031658 5 Li s 131 -5.053083 7 Li s - 98 1.358262 6 Li s 134 1.283490 7 Li pz - 74 1.259557 5 Li px 76 -1.227991 5 Li pz - 132 -1.208650 7 Li px 10 1.153365 1 Li s + 14 5.539459 1 Li s 131 -4.807414 7 Li s + 73 -4.769834 5 Li s 102 4.722824 6 Li s + 98 1.373072 6 Li s 10 1.252208 1 Li s + 134 1.232873 7 Li pz 74 1.207493 5 Li px + 76 -1.168061 5 Li pz 132 -1.152873 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.656314D-02 - MO Center= -4.5D-01, -4.4D-03, -4.5D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.629331D-02 + MO Center= -4.5D-01, -1.9D-02, -4.4D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.843066 7 Li px 76 0.818251 5 Li pz - 131 -0.754308 7 Li s 73 0.640320 5 Li s - 74 0.504538 5 Li px 134 -0.478268 7 Li pz - 17 0.452113 1 Li pz 15 -0.421561 1 Li px - 105 -0.281697 6 Li pz 103 0.257671 6 Li px + 132 -0.801005 7 Li px 76 0.780127 5 Li pz + 131 -0.612812 7 Li s 73 0.529638 5 Li s + 74 0.513008 5 Li px 134 -0.493533 7 Li pz + 17 0.448579 1 Li pz 15 -0.425542 1 Li px + 105 -0.305836 6 Li pz 103 0.287510 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.586285D-02 - MO Center= 1.4D-01, -2.0D+00, 1.2D-01, r^2= 6.3D+01 + Vector 27 Occ=0.000000D+00 E=-4.523270D-02 + MO Center= 4.2D-02, -1.7D+00, 3.0D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.039750 1 Li s 73 -1.463392 5 Li s - 131 -1.444111 7 Li s 10 1.177786 1 Li s - 33 -1.090258 2 H s 53 -1.086432 4 H s - 98 1.018807 6 Li s 103 -0.998468 6 Li px - 105 -0.983523 6 Li pz 15 0.955481 1 Li px + 10 1.256967 1 Li s 33 -1.073759 2 H s + 14 1.067704 1 Li s 53 -1.071169 4 H s + 98 1.056469 6 Li s 15 0.851951 1 Li px + 17 0.842867 1 Li pz 103 -0.823075 6 Li px + 105 -0.812092 6 Li pz 102 -0.624753 6 Li s - Vector 28 Occ=0.000000D+00 E=-4.457431D-02 - MO Center= -1.3D-01, -1.5D+00, -1.3D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.399756D-02 + MO Center= -7.9D-02, -1.7D+00, -7.7D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.445249 6 Li s 73 -10.914814 5 Li s - 131 -10.818231 7 Li s 14 9.829453 1 Li s - 104 2.981510 6 Li py 16 2.937718 1 Li py - 76 -1.437619 5 Li pz 98 1.434453 6 Li s - 33 -1.404299 2 H s 132 -1.400528 7 Li px + 102 12.354836 6 Li s 73 -11.050686 5 Li s + 131 -10.965627 7 Li s 14 10.176507 1 Li s + 16 2.962780 1 Li py 104 2.963140 6 Li py + 98 1.606010 6 Li s 33 -1.475919 2 H s + 53 -1.463198 4 H s 76 -1.454794 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.082015D-02 - MO Center= -9.3D-01, -1.6D+00, -9.2D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.007668D-02 + MO Center= -8.5D-01, -1.6D+00, -8.5D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.890602 6 Li s 73 -2.689349 5 Li s - 131 -2.629676 7 Li s 14 2.462279 1 Li s - 15 1.207914 1 Li px 17 1.179340 1 Li pz - 76 -1.117440 5 Li pz 132 -1.118272 7 Li px - 16 1.109622 1 Li py 98 0.929167 6 Li s + 102 3.482506 6 Li s 73 -2.511512 5 Li s + 131 -2.472760 7 Li s 14 1.530592 1 Li s + 132 -1.115921 7 Li px 76 -1.108977 5 Li pz + 15 1.050467 1 Li px 16 1.023603 1 Li py + 17 1.025804 1 Li pz 98 0.894366 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.019181D-02 - MO Center= 1.1D-01, -1.5D+00, 1.3D-01, r^2= 7.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.955148D-02 + MO Center= 1.0D-01, -1.4D+00, 1.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.653333 5 Li s 131 -5.497483 7 Li s - 76 1.605071 5 Li pz 74 -1.566676 5 Li px - 132 -1.554860 7 Li px 134 1.559175 7 Li pz - 33 1.127877 2 H s 53 -1.122619 4 H s - 133 -0.735581 7 Li py 75 0.682302 5 Li py + 73 4.537160 5 Li s 131 -4.382451 7 Li s + 76 1.444807 5 Li pz 132 -1.394134 7 Li px + 74 -1.385504 5 Li px 134 1.377075 7 Li pz + 33 1.102766 2 H s 53 -1.095823 4 H s + 133 -0.910665 7 Li py 75 0.858722 5 Li py - Vector 31 Occ=0.000000D+00 E=-3.841334D-02 - MO Center= 2.3D-01, 3.3D-01, 1.8D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.773224D-02 + MO Center= 2.4D-01, 3.8D-01, 1.8D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.397464 1 Li s 73 -16.172054 5 Li s - 131 -16.147327 7 Li s 102 14.336209 6 Li s - 75 3.410335 5 Li py 133 3.370158 7 Li py - 134 2.445072 7 Li pz 74 2.385259 5 Li px - 76 -2.055503 5 Li pz 104 2.065231 6 Li py + 14 18.174154 1 Li s 73 -15.743879 5 Li s + 131 -15.695341 7 Li s 102 13.675817 6 Li s + 75 3.354938 5 Li py 133 3.311430 7 Li py + 134 2.392070 7 Li pz 74 2.337700 5 Li px + 76 -1.978070 5 Li pz 104 1.965793 6 Li py - Vector 32 Occ=0.000000D+00 E=-3.607310D-02 - MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 4.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.579378D-02 + MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.333728 5 Li s 131 -19.341822 7 Li s - 69 4.436511 5 Li s 127 -4.444556 7 Li s - 17 3.765590 1 Li pz 15 -3.728611 1 Li px - 75 -3.467329 5 Li py 133 3.450557 7 Li py - 105 3.080557 6 Li pz 103 -3.063253 6 Li px + 73 18.642381 5 Li s 131 -18.659856 7 Li s + 69 4.584002 5 Li s 127 -4.591136 7 Li s + 17 3.610560 1 Li pz 15 -3.574462 1 Li px + 75 -3.273301 5 Li py 133 3.259307 7 Li py + 105 2.953710 6 Li pz 103 -2.938416 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.710486D-02 - MO Center= 5.0D-01, -5.2D-01, 5.1D-01, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.622827D-02 + MO Center= 4.9D-01, -5.5D-01, 5.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.019227 6 Li s 14 45.513553 1 Li s - 103 6.862394 6 Li px 105 6.742207 6 Li pz - 15 6.275250 1 Li px 17 6.244037 1 Li pz - 104 -4.476032 6 Li py 16 4.026459 1 Li py - 76 2.840542 5 Li pz 132 2.845634 7 Li px + 102 -45.793526 6 Li s 14 44.123055 1 Li s + 103 6.567930 6 Li px 105 6.441647 6 Li pz + 15 5.956347 1 Li px 17 5.926111 1 Li pz + 104 -4.629277 6 Li py 16 4.162253 1 Li py + 132 2.924442 7 Li px 76 2.903980 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.552326D-02 - MO Center= 2.3D-01, 2.2D+00, 2.9D-01, r^2= 8.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.397423D-02 + MO Center= 3.7D-01, 2.1D+00, 5.3D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.294262 5 Li s 131 -21.200232 7 Li s - 134 4.962326 7 Li pz 74 -4.937530 5 Li px - 76 3.712889 5 Li pz 132 -3.694989 7 Li px - 75 -3.248520 5 Li py 17 3.207400 1 Li pz - 15 -3.185683 1 Li px 133 3.195754 7 Li py + 73 20.978577 5 Li s 131 -20.649598 7 Li s + 74 -5.253653 5 Li px 134 5.128264 7 Li pz + 17 3.781973 1 Li pz 15 -3.410533 1 Li px + 132 -3.356439 7 Li px 76 3.277863 5 Li pz + 75 -3.156927 5 Li py 133 3.084513 7 Li py - Vector 35 Occ=0.000000D+00 E=-2.493290D-02 - MO Center= 3.9D-01, -1.3D+00, 3.7D-01, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.392685D-02 + MO Center= 6.0D-01, -1.2D+00, 4.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.283652 6 Li s 14 -10.841744 1 Li s - 103 -4.303649 6 Li px 105 -4.310057 6 Li pz - 15 -3.951980 1 Li px 17 -3.803704 1 Li pz - 16 3.343865 1 Li py 104 -2.815004 6 Li py - 131 -1.795437 7 Li s 134 1.780163 7 Li pz + 102 16.138208 6 Li s 14 -10.922341 1 Li s + 103 -4.538013 6 Li px 105 -4.507891 6 Li pz + 15 -4.050673 1 Li px 17 -3.591836 1 Li pz + 131 -3.554464 7 Li s 16 3.273955 1 Li py + 104 -2.455111 6 Li py 134 1.982764 7 Li pz - Vector 36 Occ=0.000000D+00 E=-2.357605D-02 - MO Center= 4.4D-01, -4.6D-01, 4.3D-01, r^2= 8.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.282580D-02 + MO Center= 3.9D-01, -3.3D-01, 4.0D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.759958 5 Li s 131 -9.709982 7 Li s - 105 5.710780 6 Li pz 103 -5.649919 6 Li px - 76 3.178270 5 Li pz 132 -3.179628 7 Li px - 75 -2.557052 5 Li py 133 2.543945 7 Li py - 69 -2.290282 5 Li s 127 2.301289 7 Li s + 73 12.484754 5 Li s 131 -12.374590 7 Li s + 105 5.641122 6 Li pz 103 -5.604164 6 Li px + 75 -3.142786 5 Li py 76 3.134508 5 Li pz + 132 -3.118544 7 Li px 133 3.120417 7 Li py + 127 2.619916 7 Li s 69 -2.597211 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.276430D-02 - MO Center= -8.2D-01, -9.3D-01, -7.3D-01, r^2= 7.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.211410D-02 + MO Center= -9.6D-01, -8.9D-01, -8.7D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.221976 5 Li s 15 -5.359611 1 Li px - 17 4.953653 1 Li pz 131 -4.960896 7 Li s - 127 2.839225 7 Li s 132 2.378270 7 Li px - 69 -2.352511 5 Li s 76 -2.253511 5 Li pz - 75 -2.152973 5 Li py 133 2.042188 7 Li py + 15 5.528613 1 Li px 17 -4.566888 1 Li pz + 73 -4.087950 5 Li s 14 3.098149 1 Li s + 132 -3.093606 7 Li px 76 2.826622 5 Li pz + 127 -2.504953 7 Li s 105 1.829120 6 Li pz + 13 1.727896 1 Li pz 74 1.728563 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.254573D-02 - MO Center= -8.6D-01, 4.5D-01, -9.4D-01, r^2= 6.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.199946D-02 + MO Center= -1.0D+00, 4.9D-01, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.433138 1 Li s 131 -10.007945 7 Li s - 73 -9.212085 5 Li s 102 -4.367453 6 Li s - 17 4.293290 1 Li pz 69 -4.191711 5 Li s - 127 -3.830416 7 Li s 15 3.719563 1 Li px - 10 3.276683 1 Li s 12 2.031103 1 Li py + 14 25.884483 1 Li s 131 -10.675646 7 Li s + 73 -9.784935 5 Li s 102 -5.589591 6 Li s + 17 5.042412 1 Li pz 69 -4.035322 5 Li s + 15 3.913153 1 Li px 127 -3.494340 7 Li s + 10 2.968301 1 Li s 12 1.946247 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.803195D-02 - MO Center= -9.4D-04, -1.1D+00, -2.7D-02, r^2= 7.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.710586D-02 + MO Center= 2.1D-02, -1.3D+00, -1.1D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.606718 1 Li s 73 -19.069137 5 Li s - 131 -18.993796 7 Li s 102 16.534855 6 Li s - 98 -5.242968 6 Li s 10 -4.611707 1 Li s - 16 4.493004 1 Li py 104 3.411274 6 Li py - 134 3.426328 7 Li pz 74 3.381096 5 Li px + 14 20.603638 1 Li s 73 -18.723719 5 Li s + 131 -18.624146 7 Li s 102 16.807995 6 Li s + 98 -5.284084 6 Li s 10 -4.680773 1 Li s + 16 4.423467 1 Li py 104 3.411309 6 Li py + 134 3.366841 7 Li pz 74 3.328443 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.205615D-02 - MO Center= 1.1D-01, -5.2D-01, 1.1D-01, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.176305D-02 + MO Center= 7.9D-02, -4.1D-01, 7.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.612927 6 Li s 14 -27.047905 1 Li s - 98 7.857269 6 Li s 10 -7.059361 1 Li s - 103 -4.404662 6 Li px 105 -4.326238 6 Li pz - 15 -4.133656 1 Li px 17 -4.085371 1 Li pz - 99 -3.011701 6 Li px 101 -2.964061 6 Li pz + 102 36.652809 6 Li s 14 -32.815782 1 Li s + 98 8.821063 6 Li s 10 -8.288005 1 Li s + 103 -5.282847 6 Li px 105 -5.182605 6 Li pz + 15 -4.918728 1 Li px 17 -4.856637 1 Li pz + 99 -3.307073 6 Li px 101 -3.255675 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.109549D-02 - MO Center= -7.6D-02, -5.0D-01, -9.4D-02, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.051782D-02 + MO Center= -5.7D-02, -6.1D-01, -7.9D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.735730 1 Li s 102 -23.622713 6 Li s - 10 5.755863 1 Li s 98 -5.135463 6 Li s - 103 3.975507 6 Li px 105 3.884340 6 Li pz - 15 3.622151 1 Li px 17 3.561446 1 Li pz - 11 2.362994 1 Li px 13 2.328091 1 Li pz + 14 19.444014 1 Li s 102 -15.565920 6 Li s + 10 3.791400 1 Li s 98 -3.242897 6 Li s + 103 2.828831 6 Li px 105 2.757295 6 Li pz + 15 2.539147 1 Li px 17 2.490459 1 Li pz + 11 1.684411 1 Li px 13 1.657228 1 Li pz - Vector 42 Occ=0.000000D+00 E=-4.031548D-03 - MO Center= -1.9D-01, 5.1D-01, -1.9D-01, r^2= 5.0D+01 + Vector 42 Occ=0.000000D+00 E=-3.597181D-03 + MO Center= -1.9D-01, 4.8D-01, -1.9D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.077758 6 Li s 73 -7.305438 5 Li s - 131 -7.299829 7 Li s 14 5.289249 1 Li s - 10 4.560312 1 Li s 98 4.170964 6 Li s - 33 -3.053053 2 H s 53 -3.047934 4 H s - 43 2.388047 3 H s 69 -1.859826 5 Li s + 102 -7.821621 6 Li s 73 7.273350 5 Li s + 131 7.262956 7 Li s 14 -5.509269 1 Li s + 10 -4.657580 1 Li s 98 -4.167786 6 Li s + 33 3.078709 2 H s 53 3.074329 4 H s + 43 -2.388397 3 H s 69 1.916572 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.432897D-03 - MO Center= 6.7D-02, -7.1D-01, 6.5D-02, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 1.657261D-03 + MO Center= 7.0D-02, -7.2D-01, 6.8D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.508557 5 Li s 131 -8.411031 7 Li s - 17 2.198224 1 Li pz 15 -2.169942 1 Li px - 33 -1.702103 2 H s 53 1.701386 4 H s - 76 1.422978 5 Li pz 132 -1.400441 7 Li px - 101 1.028271 6 Li pz 99 -1.022850 6 Li px + 73 8.787780 5 Li s 131 -8.688434 7 Li s + 17 2.246940 1 Li pz 15 -2.217961 1 Li px + 33 -1.796059 2 H s 53 1.794361 4 H s + 76 1.450657 5 Li pz 132 -1.427420 7 Li px + 75 -1.042809 5 Li py 101 1.046124 6 Li pz - Vector 44 Occ=0.000000D+00 E= 2.758499D-03 - MO Center= -4.0D-01, -7.9D-01, -3.9D-01, r^2= 3.7D+01 + Vector 44 Occ=0.000000D+00 E= 2.926665D-03 + MO Center= -4.1D-01, -8.0D-01, -4.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.516016 5 Li s 131 -15.282242 7 Li s - 33 -4.566879 2 H s 53 4.552065 4 H s - 105 2.299548 6 Li pz 103 -2.269098 6 Li px - 74 -2.209199 5 Li px 134 2.208927 7 Li pz - 15 -2.033836 1 Li px 17 1.993446 1 Li pz + 73 15.107152 5 Li s 131 -14.886537 7 Li s + 33 -4.521128 2 H s 53 4.504433 4 H s + 105 2.277666 6 Li pz 103 -2.248484 6 Li px + 74 -2.140031 5 Li px 134 2.140129 7 Li pz + 15 -1.971303 1 Li px 17 1.931173 1 Li pz - Vector 45 Occ=0.000000D+00 E= 5.393898D-03 - MO Center= -2.2D-01, 8.3D-01, -2.1D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 5.703583D-03 + MO Center= -2.2D-01, 8.3D-01, -2.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.024504 1 Li s 73 -13.372372 5 Li s - 131 -13.429369 7 Li s 102 8.713414 6 Li s - 69 -4.537559 5 Li s 127 -4.523999 7 Li s - 15 2.501066 1 Li px 16 2.477363 1 Li py - 17 2.483755 1 Li pz 10 2.377561 1 Li s + 14 19.357003 1 Li s 73 -13.634360 5 Li s + 131 -13.660244 7 Li s 102 8.949526 6 Li s + 69 -4.669442 5 Li s 127 -4.657433 7 Li s + 15 2.560845 1 Li px 16 2.555016 1 Li py + 17 2.538678 1 Li pz 10 2.399838 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.116550D-02 - MO Center= 5.8D-02, -4.2D-01, 6.7D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.145070D-02 + MO Center= 6.2D-02, -3.9D-01, 7.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.184464 7 Li s 69 6.093297 5 Li s - 10 -3.569745 1 Li s 11 -1.610575 1 Li px - 13 -1.597982 1 Li pz 53 -1.477921 4 H s - 33 -1.436195 2 H s 71 -1.276791 5 Li py - 133 1.260549 7 Li py 75 1.243855 5 Li py + 127 6.059138 7 Li s 69 5.965245 5 Li s + 10 -3.428268 1 Li s 11 -1.578994 1 Li px + 13 -1.566441 1 Li pz 53 -1.527525 4 H s + 33 -1.487733 2 H s 131 -1.417637 7 Li s + 133 1.332414 7 Li py 75 1.315586 5 Li py - Vector 47 Occ=0.000000D+00 E= 1.272562D-02 - MO Center= -8.7D-02, 7.5D-01, -6.5D-02, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.299929D-02 + MO Center= -8.5D-02, 7.4D-01, -6.2D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.391763 5 Li s 131 -8.292889 7 Li s - 69 -3.108718 5 Li s 127 2.956144 7 Li s - 134 2.073515 7 Li pz 74 -2.050022 5 Li px - 76 2.001847 5 Li pz 132 -1.935140 7 Li px - 70 1.232130 5 Li px 130 -1.229471 7 Li pz + 73 8.590335 5 Li s 131 -8.480213 7 Li s + 69 -3.101268 5 Li s 127 2.946739 7 Li s + 134 2.117234 7 Li pz 74 -2.095734 5 Li px + 76 2.046724 5 Li pz 132 -1.977645 7 Li px + 70 1.228442 5 Li px 130 -1.225708 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.675124D-02 - MO Center= -9.8D-02, -1.1D+00, -1.0D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.712573D-02 + MO Center= -9.1D-02, -1.1D+00, -9.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.948000 6 Li s 10 -4.087894 1 Li s - 14 -3.782565 1 Li s 98 2.549746 6 Li s - 99 -2.101984 6 Li px 101 -2.071196 6 Li pz - 11 -2.032413 1 Li px 13 -1.998623 1 Li pz - 73 -1.827424 5 Li s 131 -1.758537 7 Li s + 102 7.570046 6 Li s 10 -4.168076 1 Li s + 14 -3.335519 1 Li s 98 2.590683 6 Li s + 99 -2.107650 6 Li px 101 -2.076744 6 Li pz + 11 -2.046638 1 Li px 13 -2.012530 1 Li pz + 73 -1.867686 5 Li s 131 -1.799072 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.313449D-02 - MO Center= -3.9D-02, -1.8D+00, 2.6D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.333465D-02 + MO Center= -2.6D-02, -1.8D+00, 2.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.798136 6 Li s 131 -17.988925 7 Li s - 73 -14.517821 5 Li s 14 12.017014 1 Li s - 98 -8.196723 6 Li s 33 5.248260 2 H s - 53 4.939407 4 H s 104 2.956822 6 Li py - 103 -2.936014 6 Li px 16 2.668463 1 Li py + 102 21.964929 6 Li s 131 -17.860623 7 Li s + 73 -14.827149 5 Li s 14 12.014344 1 Li s + 98 -8.162226 6 Li s 33 5.209677 2 H s + 53 4.942167 4 H s 104 2.955994 6 Li py + 103 -2.920960 6 Li px 16 2.665252 1 Li py - Vector 50 Occ=0.000000D+00 E= 2.348942D-02 - MO Center= 9.4D-02, -4.9D-01, -2.4D-01, r^2= 4.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.374163D-02 + MO Center= 7.4D-02, -4.9D-01, -2.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.484964 5 Li s 131 -25.342696 7 Li s - 75 -4.479411 5 Li py 15 -4.274142 1 Li px - 17 4.285033 1 Li pz 133 4.153849 7 Li py - 105 3.952610 6 Li pz 74 -3.679570 5 Li px - 76 3.565745 5 Li pz 103 -3.514806 6 Li px + 73 27.687512 5 Li s 131 -25.828561 7 Li s + 75 -4.518250 5 Li py 17 4.353053 1 Li pz + 15 -4.324787 1 Li px 133 4.228452 7 Li py + 105 3.980877 6 Li pz 74 -3.711442 5 Li px + 76 3.592181 5 Li pz 103 -3.588032 6 Li px - Vector 51 Occ=0.000000D+00 E= 2.904380D-02 - MO Center= -3.3D-01, -4.7D-01, -3.3D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.918722D-02 + MO Center= -3.2D-01, -4.6D-01, -3.3D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.205637 1 Li s 102 -21.106434 6 Li s - 10 -8.015603 1 Li s 98 5.896134 6 Li s - 73 -4.924532 5 Li s 131 -4.714160 7 Li s - 15 4.511068 1 Li px 17 4.406037 1 Li pz - 43 3.605054 3 H s 103 3.549390 6 Li px + 14 31.351282 1 Li s 102 -21.183273 6 Li s + 10 -7.947457 1 Li s 98 5.849060 6 Li s + 73 -4.963935 5 Li s 131 -4.746424 7 Li s + 15 4.524698 1 Li px 17 4.418443 1 Li pz + 43 3.624645 3 H s 103 3.560522 6 Li px - Vector 52 Occ=0.000000D+00 E= 4.293862D-02 + Vector 52 Occ=0.000000D+00 E= 4.299725D-02 MO Center= 1.4D-01, -1.1D+00, 1.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.125494 6 Li s 69 7.780066 5 Li s - 127 7.795900 7 Li s 131 -7.704340 7 Li s - 73 -7.627544 5 Li s 98 -5.520889 6 Li s - 10 -5.095098 1 Li s 33 -5.048926 2 H s - 53 -5.019204 4 H s 14 2.833347 1 Li s + 102 13.204925 6 Li s 131 -7.876961 7 Li s + 69 7.786521 5 Li s 73 -7.798993 5 Li s + 127 7.801872 7 Li s 98 -5.504441 6 Li s + 10 -5.152537 1 Li s 33 -5.049306 2 H s + 53 -5.019650 4 H s 14 3.105444 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.545071D-02 - MO Center= 3.2D-01, -4.9D-01, 3.3D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.558683D-02 + MO Center= 3.2D-01, -4.9D-01, 3.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.263136 6 Li pz 103 -2.204205 6 Li px - 101 -2.036240 6 Li pz 99 2.024096 6 Li px - 17 -1.740239 1 Li pz 15 1.701569 1 Li px - 72 -1.558335 5 Li pz 128 1.563411 7 Li px - 132 -1.427521 7 Li px 69 -1.401971 5 Li s + 105 -2.294331 6 Li pz 103 2.236743 6 Li px + 101 2.040263 6 Li pz 99 -2.028268 6 Li px + 17 1.750313 1 Li pz 15 -1.709845 1 Li px + 72 1.559645 5 Li pz 128 -1.566433 7 Li px + 132 1.450760 7 Li px 76 -1.425474 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.713181D-02 - MO Center= -3.0D-01, 3.8D-01, -3.1D-01, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.722453D-02 + MO Center= -3.0D-01, 4.0D-01, -3.1D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.166247 1 Li s 102 -21.505786 6 Li s - 10 -6.985107 1 Li s 98 4.343506 6 Li s - 15 3.339804 1 Li px 17 3.274966 1 Li pz - 16 3.243914 1 Li py 43 -3.174330 3 H s - 103 2.760540 6 Li px 105 2.756511 6 Li pz + 14 27.567690 1 Li s 102 -21.971021 6 Li s + 10 -6.965658 1 Li s 98 4.389034 6 Li s + 15 3.401936 1 Li px 17 3.335366 1 Li pz + 16 3.260452 1 Li py 43 -3.204710 3 H s + 103 2.829995 6 Li px 105 2.826152 6 Li pz - Vector 55 Occ=0.000000D+00 E= 4.957517D-02 - MO Center= 3.3D-02, -5.3D-01, 2.7D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 4.972014D-02 + MO Center= 3.4D-02, -5.7D-01, 2.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.865350 6 Li s 14 -17.284099 1 Li s - 43 3.774951 3 H s 150 -3.760263 8 H s - 103 -3.669337 6 Li px 105 -3.585983 6 Li pz - 15 -3.387060 1 Li px 17 -3.362020 1 Li pz - 100 1.971736 6 Li py 12 -1.960623 1 Li py + 102 19.930835 6 Li s 14 -17.318016 1 Li s + 43 3.726581 3 H s 103 -3.698343 6 Li px + 150 -3.711263 8 H s 105 -3.614027 6 Li pz + 15 -3.413101 1 Li px 17 -3.388070 1 Li pz + 100 1.990537 6 Li py 12 -1.974920 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.815920D-02 - MO Center= -4.4D-01, -9.1D-01, -4.1D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.821142D-02 + MO Center= -4.4D-01, -9.0D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.194797 7 Li s 69 5.069238 5 Li s - 73 -3.283061 5 Li s 131 3.147020 7 Li s - 13 2.072727 1 Li pz 11 -1.998319 1 Li px - 71 -1.911808 5 Li py 129 1.906826 7 Li py - 130 1.642323 7 Li pz 53 -1.604582 4 H s + 127 -5.206731 7 Li s 69 5.081126 5 Li s + 73 -3.415108 5 Li s 131 3.279061 7 Li s + 13 2.075585 1 Li pz 11 -2.000929 1 Li px + 71 -1.913801 5 Li py 129 1.908761 7 Li py + 130 1.643025 7 Li pz 53 -1.605251 4 H s - Vector 57 Occ=0.000000D+00 E= 6.545277D-02 - MO Center= -2.7D-01, -6.9D-01, -2.0D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 6.555626D-02 + MO Center= -2.7D-01, -7.0D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.618480 6 Li s 98 6.336300 6 Li s - 127 -5.153143 7 Li s 69 -5.029725 5 Li s - 14 -3.658912 1 Li s 73 -2.717401 5 Li s - 10 2.566095 1 Li s 43 2.432062 3 H s - 100 2.171447 6 Li py 12 2.116447 1 Li py + 102 8.626748 6 Li s 98 6.365629 6 Li s + 127 -5.159141 7 Li s 69 -5.043984 5 Li s + 14 -3.739700 1 Li s 73 -2.672834 5 Li s + 10 2.562970 1 Li s 43 2.435384 3 H s + 100 2.178822 6 Li py 12 2.120877 1 Li py - Vector 58 Occ=0.000000D+00 E= 6.749333D-02 - MO Center= -2.2D-02, -5.2D-01, -1.0D-01, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 6.767006D-02 + MO Center= -2.4D-02, -5.1D-01, -1.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.434285 7 Li s 73 8.320382 5 Li s - 33 -4.091623 2 H s 53 4.060132 4 H s - 69 -3.121805 5 Li s 127 2.711726 7 Li s - 74 -1.778173 5 Li px 132 -1.762966 7 Li px - 134 1.759426 7 Li pz 76 1.726869 5 Li pz + 131 -8.541210 7 Li s 73 8.439658 5 Li s + 33 -4.091445 2 H s 53 4.064786 4 H s + 69 -3.114401 5 Li s 127 2.722777 7 Li s + 74 -1.803573 5 Li px 132 -1.787370 7 Li px + 134 1.783723 7 Li pz 76 1.752178 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.017827D-02 - MO Center= -4.1D-02, -5.1D-01, -7.5D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.023062D-02 + MO Center= -4.1D-02, -5.1D-01, -7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.651339 1 Li s 102 -13.745608 6 Li s - 10 9.668459 1 Li s 98 -6.208850 6 Li s - 11 3.123289 1 Li px 13 3.081854 1 Li pz - 99 2.464898 6 Li px 101 2.458073 6 Li pz - 17 2.136582 1 Li pz 15 2.114106 1 Li px + 14 15.654578 1 Li s 102 -13.760024 6 Li s + 10 9.682867 1 Li s 98 -6.195480 6 Li s + 11 3.126281 1 Li px 13 3.086797 1 Li pz + 99 2.462008 6 Li px 101 2.457556 6 Li pz + 17 2.136739 1 Li pz 15 2.111885 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.191885D-02 - MO Center= 1.1D-02, -5.3D-01, 1.0D-03, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.198239D-02 + MO Center= 1.1D-02, -5.3D-01, 1.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.340790 2 H s 53 7.324245 4 H s - 14 6.688323 1 Li s 73 -4.723265 5 Li s - 98 -4.690750 6 Li s 131 -4.711381 7 Li s - 10 -3.490949 1 Li s 102 3.466001 6 Li s - 69 -1.621631 5 Li s 127 -1.615088 7 Li s + 33 7.342419 2 H s 53 7.325613 4 H s + 14 6.708390 1 Li s 73 -4.745033 5 Li s + 131 -4.733126 7 Li s 98 -4.684776 6 Li s + 10 -3.477887 1 Li s 102 3.493447 6 Li s + 69 -1.641093 5 Li s 127 -1.634672 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.252812D-01 + Vector 61 Occ=0.000000D+00 E= 1.253236D-01 MO Center= -5.6D-02, -3.0D-01, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.298767 5 Li s 127 1.304302 7 Li s - 102 -1.265431 6 Li s 73 1.000932 5 Li s - 131 1.000782 7 Li s 123 -0.919507 7 Li s - 65 -0.913564 5 Li s 32 0.907579 2 H s - 52 0.909082 4 H s 6 -0.860989 1 Li s + 69 1.305199 5 Li s 127 1.310787 7 Li s + 102 -1.262849 6 Li s 73 0.995708 5 Li s + 131 0.995517 7 Li s 123 -0.920316 7 Li s + 65 -0.914314 5 Li s 32 0.908539 2 H s + 52 0.910040 4 H s 6 -0.860434 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.320547D-01 - MO Center= -2.1D-02, -2.4D-01, -1.3D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.320735D-01 + MO Center= -2.0D-02, -2.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.595638 1 Li s 14 1.532099 1 Li s - 102 -1.277825 6 Li s 150 -1.166573 8 H s - 98 -1.102427 6 Li s 43 1.087293 3 H s - 87 0.589298 5 Li dyz 84 0.561262 5 Li dxy - 142 0.548303 7 Li dxy 145 0.542180 7 Li dyz + 10 1.597182 1 Li s 14 1.531670 1 Li s + 102 -1.276309 6 Li s 150 -1.166405 8 H s + 98 -1.105001 6 Li s 43 1.087102 3 H s + 87 0.589396 5 Li dyz 84 0.561273 5 Li dxy + 142 0.547984 7 Li dxy 145 0.542068 7 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.336040D-01 - MO Center= -6.5D-02, 2.7D-01, 6.4D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.336105D-01 + MO Center= -6.5D-02, 2.7D-01, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.283572 2 H s 53 -1.242892 4 H s - 142 -0.886355 7 Li dxy 87 0.840173 5 Li dyz - 131 -0.569938 7 Li s 73 0.565954 5 Li s - 145 -0.392526 7 Li dyz 84 0.370994 5 Li dxy - 141 -0.334916 7 Li dxx 88 0.331223 5 Li dzz + 33 1.284266 2 H s 53 -1.243310 4 H s + 142 -0.886678 7 Li dxy 87 0.840223 5 Li dyz + 131 -0.575153 7 Li s 73 0.571173 5 Li s + 145 -0.392533 7 Li dyz 84 0.370743 5 Li dxy + 141 -0.334852 7 Li dxx 88 0.331059 5 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.444134D-01 - MO Center= -3.8D-02, -2.6D-02, -3.2D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.444174D-01 + MO Center= -3.8D-02, -2.5D-02, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.319033 2 H s 53 -3.281880 4 H s - 84 -0.667432 5 Li dxy 145 0.665022 7 Li dyz - 144 -0.638997 7 Li dyy 86 0.629698 5 Li dyy - 97 -0.556597 6 Li pz 13 -0.547303 1 Li pz - 95 0.549104 6 Li px 11 0.528302 1 Li px + 33 3.317096 2 H s 53 -3.279652 4 H s + 84 -0.668025 5 Li dxy 145 0.665578 7 Li dyz + 144 -0.638870 7 Li dyy 86 0.629546 5 Li dyy + 97 -0.556352 6 Li pz 13 -0.546951 1 Li pz + 95 0.548867 6 Li px 11 0.527889 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.580122D-01 + Vector 65 Occ=0.000000D+00 E= 1.580222D-01 MO Center= -1.2D-01, -6.7D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.668051 1 Li pz 7 0.652854 1 Li px - 84 -0.640178 5 Li dxy 145 0.633639 7 Li dyz - 33 0.620295 2 H s 53 -0.576269 4 H s - 116 -0.499162 6 Li dyz 28 0.490365 1 Li dyz - 87 -0.485379 5 Li dyz 113 0.487740 6 Li dxy + 9 -0.667982 1 Li pz 7 0.652772 1 Li px + 84 -0.639789 5 Li dxy 145 0.633266 7 Li dyz + 33 0.618037 2 H s 53 -0.573890 4 H s + 116 -0.499365 6 Li dyz 28 0.490420 1 Li dyz + 113 0.487939 6 Li dxy 87 -0.485433 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.683982D-01 + Vector 66 Occ=0.000000D+00 E= 1.684293D-01 MO Center= -1.3D-02, -5.6D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.636560 2 H s 53 2.642711 4 H s - 69 -2.580417 5 Li s 127 -2.584340 7 Li s - 10 1.869644 1 Li s 14 1.741086 1 Li s - 73 -1.490310 5 Li s 131 -1.493560 7 Li s - 102 1.376262 6 Li s 12 1.187931 1 Li py + 33 2.635267 2 H s 53 2.641215 4 H s + 69 -2.582890 5 Li s 127 -2.586893 7 Li s + 10 1.873845 1 Li s 14 1.745402 1 Li s + 73 -1.494397 5 Li s 131 -1.497561 7 Li s + 102 1.380585 6 Li s 12 1.190045 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.804984D-01 - MO Center= -3.9D-02, 1.6D-01, -2.9D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.805140D-01 + MO Center= -3.9D-02, 1.5D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.624752 5 Li s 131 -2.586867 7 Li s - 86 -0.823779 5 Li dyy 144 0.824126 7 Li dyy - 33 -0.805814 2 H s 32 -0.783450 2 H s - 52 0.785769 4 H s 53 0.758241 4 H s - 145 0.718896 7 Li dyz 84 -0.697270 5 Li dxy + 73 2.626576 5 Li s 131 -2.588497 7 Li s + 86 -0.823828 5 Li dyy 144 0.824192 7 Li dyy + 33 -0.801884 2 H s 32 -0.783768 2 H s + 52 0.786055 4 H s 53 0.754097 4 H s + 145 0.719241 7 Li dyz 84 -0.697587 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.017282D-01 - MO Center= 9.1D-02, -3.3D-01, 9.9D-02, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 2.017389D-01 + MO Center= 9.0D-02, -3.3D-01, 9.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.598302 2 H s 53 -2.595970 4 H s - 127 1.492884 7 Li s 69 -1.445640 5 Li s - 143 -1.134900 7 Li dxz 85 1.125812 5 Li dxz - 73 -0.810172 5 Li s 130 -0.806561 7 Li pz - 70 0.780541 5 Li px 131 0.780524 7 Li s + 33 2.596755 2 H s 53 -2.593998 4 H s + 127 1.495670 7 Li s 69 -1.448248 5 Li s + 143 -1.135547 7 Li dxz 85 1.126431 5 Li dxz + 130 -0.807777 7 Li pz 73 -0.801369 5 Li s + 70 0.781658 5 Li px 131 0.771116 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.165431D-01 + Vector 69 Occ=0.000000D+00 E= 2.165523D-01 MO Center= -3.7D-01, -1.2D+00, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.910327 1 Li dxx 29 -0.900133 1 Li dzz - 112 0.679597 6 Li dxx 117 -0.668568 6 Li dzz - 53 -0.583721 4 H s 28 0.522664 1 Li dyz - 25 -0.505829 1 Li dxy 33 0.406972 2 H s - 13 -0.388056 1 Li pz 11 0.377943 1 Li px + 24 0.910536 1 Li dxx 29 -0.899814 1 Li dzz + 112 0.679576 6 Li dxx 117 -0.669106 6 Li dzz + 53 -0.581480 4 H s 28 0.522138 1 Li dyz + 25 -0.506050 1 Li dxy 33 0.407143 2 H s + 13 -0.388264 1 Li pz 11 0.377905 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.168673D-01 + Vector 70 Occ=0.000000D+00 E= 2.168942D-01 MO Center= 2.9D-01, -8.1D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.973396 6 Li s 14 1.905231 1 Li s - 69 1.659396 5 Li s 127 1.643833 7 Li s - 98 -1.577521 6 Li s 33 -1.374932 2 H s - 53 -1.304883 4 H s 26 -1.015447 1 Li dxz - 99 0.888862 6 Li px 101 0.875979 6 Li pz + 102 -1.960299 6 Li s 14 1.911922 1 Li s + 69 1.664443 5 Li s 127 1.649028 7 Li s + 98 -1.584803 6 Li s 33 -1.372680 2 H s + 53 -1.303288 4 H s 26 -1.016448 1 Li dxz + 99 0.890329 6 Li px 101 0.877861 6 Li pz - Vector 71 Occ=0.000000D+00 E= 2.196094D-01 + Vector 71 Occ=0.000000D+00 E= 2.196294D-01 MO Center= -4.7D-01, -8.3D-01, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.435413 1 Li s 102 -2.321617 6 Li s - 14 2.167504 1 Li s 69 -2.044366 5 Li s - 127 -2.042354 7 Li s 33 1.300370 2 H s - 53 1.240895 4 H s 114 1.083501 6 Li dxz - 11 1.053230 1 Li px 13 1.022393 1 Li pz + 10 2.442967 1 Li s 102 -2.339789 6 Li s + 14 2.160882 1 Li s 69 -2.041901 5 Li s + 127 -2.039895 7 Li s 33 1.290670 2 H s + 53 1.231056 4 H s 114 1.082298 6 Li dxz + 11 1.055743 1 Li px 13 1.024827 1 Li pz - Vector 72 Occ=0.000000D+00 E= 2.262795D-01 + Vector 72 Occ=0.000000D+00 E= 2.262814D-01 MO Center= 9.3D-02, -6.1D-01, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.860164 2 H s 53 4.850247 4 H s - 98 -4.673052 6 Li s 10 -4.260681 1 Li s - 14 3.619989 1 Li s 73 -2.974751 5 Li s - 131 -2.987649 7 Li s 32 2.915082 2 H s - 52 2.923974 4 H s 102 2.838619 6 Li s + 33 4.860558 2 H s 53 4.850475 4 H s + 98 -4.670058 6 Li s 10 -4.258224 1 Li s + 14 3.632211 1 Li s 73 -2.985333 5 Li s + 131 -2.998166 7 Li s 32 2.914933 2 H s + 52 2.923794 4 H s 102 2.847848 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.314970D-01 + Vector 73 Occ=0.000000D+00 E= 2.315051D-01 MO Center= 1.7D-01, -7.8D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.117923 6 Li s 10 2.069860 1 Li s - 102 1.822331 6 Li s 14 -1.729850 1 Li s - 142 -1.073803 7 Li dxy 87 -1.064150 5 Li dyz - 7 0.949007 1 Li px 9 0.931146 1 Li pz - 95 0.732152 6 Li px 97 0.716763 6 Li pz + 98 -2.120720 6 Li s 10 2.067668 1 Li s + 102 1.830951 6 Li s 14 -1.735602 1 Li s + 142 -1.073840 7 Li dxy 87 -1.064199 5 Li dyz + 7 0.948973 1 Li px 9 0.931084 1 Li pz + 95 0.733125 6 Li px 97 0.717705 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.539851D-01 + Vector 74 Occ=0.000000D+00 E= 2.539930D-01 MO Center= -3.3D-01, -6.4D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.089625 1 Li s 73 -1.380379 5 Li s - 131 -1.318341 7 Li s 33 1.221434 2 H s - 53 1.192969 4 H s 10 -0.998710 1 Li s - 26 0.878454 1 Li dxz 52 -0.870720 4 H s - 32 -0.845995 2 H s 145 0.841974 7 Li dyz + 14 2.093473 1 Li s 73 -1.383075 5 Li s + 131 -1.320660 7 Li s 33 1.223744 2 H s + 53 1.195060 4 H s 10 -0.999510 1 Li s + 26 0.878292 1 Li dxz 52 -0.870348 4 H s + 32 -0.845461 2 H s 145 0.842235 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.805132D-01 + Vector 75 Occ=0.000000D+00 E= 2.805356D-01 MO Center= 1.6D-01, -3.9D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.477230 5 Li s 131 -5.455724 7 Li s - 69 -3.928385 5 Li s 127 3.943744 7 Li s - 32 -3.237631 2 H s 52 3.183245 4 H s - 33 -2.445263 2 H s 53 2.410572 4 H s - 123 2.362160 7 Li s 65 -2.334491 5 Li s + 73 5.493568 5 Li s 131 -5.471973 7 Li s + 69 -3.928810 5 Li s 127 3.944295 7 Li s + 32 -3.239608 2 H s 52 3.184871 4 H s + 33 -2.443939 2 H s 53 2.408984 4 H s + 123 2.362164 7 Li s 65 -2.334251 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.877592D-01 + Vector 76 Occ=0.000000D+00 E= 2.877853D-01 MO Center= 2.6D-01, -3.0D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.688174 6 Li s 69 3.572871 5 Li s - 127 3.561374 7 Li s 52 -3.291819 4 H s - 32 -3.244597 2 H s 65 2.140949 5 Li s - 123 2.113036 7 Li s 14 1.988689 1 Li s - 67 -1.823674 5 Li py 125 -1.784355 7 Li py + 98 -3.690635 6 Li s 69 3.575454 5 Li s + 127 3.563931 7 Li s 52 -3.291251 4 H s + 32 -3.243816 2 H s 65 2.140414 5 Li s + 123 2.112458 7 Li s 14 1.997992 1 Li s + 67 -1.823805 5 Li py 125 -1.784378 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.015096D-01 + Vector 77 Occ=0.000000D+00 E= 3.015348D-01 MO Center= -2.9D-01, -4.6D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.161136 1 Li s 98 -4.350760 6 Li s - 14 -2.169210 1 Li s 69 -1.660200 5 Li s - 127 -1.641738 7 Li s 25 1.401506 1 Li dxy - 28 1.394447 1 Li dyz 52 1.368173 4 H s - 32 1.331921 2 H s 94 -1.338476 6 Li s + 10 6.163833 1 Li s 98 -4.353260 6 Li s + 14 -2.183036 1 Li s 69 -1.659404 5 Li s + 127 -1.640812 7 Li s 25 1.401752 1 Li dxy + 28 1.394745 1 Li dyz 52 1.366879 4 H s + 94 -1.338296 6 Li s 32 1.330431 2 H s - Vector 78 Occ=0.000000D+00 E= 3.072017D-01 + Vector 78 Occ=0.000000D+00 E= 3.072232D-01 MO Center= 1.7D-01, -8.0D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.207967 5 Li s 131 -4.220149 7 Li s - 32 -2.798499 2 H s 52 2.763444 4 H s - 123 1.637195 7 Li s 65 -1.592787 5 Li s - 125 -1.306451 7 Li py 67 1.287575 5 Li py - 112 1.062746 6 Li dxx 117 -1.060045 6 Li dzz + 73 4.208856 5 Li s 131 -4.221225 7 Li s + 32 -2.798091 2 H s 52 2.762853 4 H s + 123 1.635923 7 Li s 65 -1.591248 5 Li s + 125 -1.306226 7 Li py 67 1.287190 5 Li py + 112 1.062619 6 Li dxx 117 -1.059938 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.235573D-01 + Vector 79 Occ=0.000000D+00 E= 3.235792D-01 MO Center= -4.9D-01, -8.3D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.382278 1 Li dxy 28 -1.375316 1 Li dyz - 84 -0.866148 5 Li dxy 24 0.848211 1 Li dxx - 145 0.837921 7 Li dyz 11 0.826127 1 Li px - 29 -0.806688 1 Li dzz 13 -0.801149 1 Li pz - 7 0.794819 1 Li px 146 0.788277 7 Li dzz + 25 1.382406 1 Li dxy 28 -1.375361 1 Li dyz + 84 -0.866381 5 Li dxy 24 0.848473 1 Li dxx + 145 0.838084 7 Li dyz 11 0.826403 1 Li px + 29 -0.806539 1 Li dzz 13 -0.801305 1 Li pz + 7 0.795176 1 Li px 146 0.788322 7 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.287897D-01 - MO Center= 1.1D-02, 8.7D-01, -5.1D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.287882D-01 + MO Center= 1.2D-02, 8.7D-01, -5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.550715 1 Li s 73 -2.089196 5 Li s - 131 -2.030969 7 Li s 65 1.394225 5 Li s - 123 1.381401 7 Li s 127 0.991170 7 Li s - 86 -0.950736 5 Li dyy 144 -0.953181 7 Li dyy - 69 0.941003 5 Li s 102 0.922292 6 Li s + 14 2.552416 1 Li s 73 -2.093548 5 Li s + 131 -2.034394 7 Li s 65 1.393797 5 Li s + 123 1.380726 7 Li s 127 0.989340 7 Li s + 86 -0.949451 5 Li dyy 144 -0.951796 7 Li dyy + 69 0.938894 5 Li s 102 0.927651 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.348868D-01 + Vector 81 Occ=0.000000D+00 E= 3.349065D-01 MO Center= -1.1D-01, -9.7D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.837178 6 Li s 14 -9.314993 1 Li s - 98 -3.564143 6 Li s 10 3.333035 1 Li s - 26 2.611764 1 Li dxz 114 -2.479006 6 Li dxz - 95 2.139533 6 Li px 97 2.094803 6 Li pz - 7 1.964312 1 Li px 9 1.931391 1 Li pz + 102 10.868481 6 Li s 14 -9.342464 1 Li s + 98 -3.563850 6 Li s 10 3.334891 1 Li s + 26 2.612543 1 Li dxz 114 -2.479751 6 Li dxz + 95 2.141204 6 Li px 97 2.096426 6 Li pz + 7 1.966286 1 Li px 9 1.933367 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.417618D-01 + Vector 82 Occ=0.000000D+00 E= 3.417634D-01 MO Center= 5.4D-02, 2.6D+00, 7.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.770514 1 Li s 73 -4.957007 5 Li s - 131 -4.929907 7 Li s 102 3.188836 6 Li s - 69 -3.036047 5 Li s 127 -3.028458 7 Li s - 43 2.266398 3 H s 65 -2.117057 5 Li s - 123 -2.115344 7 Li s 42 -1.901246 3 H s + 14 6.793026 1 Li s 73 -4.969344 5 Li s + 131 -4.941774 7 Li s 102 3.191125 6 Li s + 69 -3.038074 5 Li s 127 -3.030526 7 Li s + 43 2.267486 3 H s 65 -2.117034 5 Li s + 123 -2.115403 7 Li s 42 -1.901043 3 H s - Vector 83 Occ=0.000000D+00 E= 3.512302D-01 - MO Center= 9.7D-02, -4.5D-02, 7.5D-02, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.512409D-01 + MO Center= 9.7D-02, -4.4D-02, 7.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.108343 5 Li s 131 -6.118711 7 Li s - 32 2.902154 2 H s 52 -2.884178 4 H s - 33 2.366648 2 H s 53 -2.330884 4 H s - 86 1.819158 5 Li dyy 144 -1.813139 7 Li dyy - 65 -1.617540 5 Li s 123 1.598453 7 Li s + 73 6.116401 5 Li s 131 -6.127178 7 Li s + 32 2.903872 2 H s 52 -2.885666 4 H s + 33 2.363971 2 H s 53 -2.327692 4 H s + 86 1.819355 5 Li dyy 144 -1.813429 7 Li dyy + 65 -1.616897 5 Li s 123 1.597752 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.591853D-01 + Vector 84 Occ=0.000000D+00 E= 3.592422D-01 MO Center= -8.7D-02, 4.3D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.866245 1 Li s 102 -3.412861 6 Li s - 126 -0.702741 7 Li pz 66 -0.682227 5 Li px - 32 -0.586354 2 H s 52 -0.588591 4 H s - 94 0.583141 6 Li s 68 0.543848 5 Li pz - 121 -0.545921 7 Li py 72 -0.543154 5 Li pz + 14 3.872147 1 Li s 102 -3.441915 6 Li s + 126 -0.702047 7 Li pz 66 -0.681551 5 Li px + 32 -0.584436 2 H s 52 -0.586493 4 H s + 94 0.585676 6 Li s 121 -0.545686 7 Li py + 68 0.542124 5 Li pz 72 -0.542198 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.646919D-01 + Vector 85 Occ=0.000000D+00 E= 3.647161D-01 MO Center= 8.4D-01, -1.2D+00, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.221955 6 Li s 14 -11.649736 1 Li s - 94 -2.606495 6 Li s 98 -2.307462 6 Li s - 103 -1.829987 6 Li px 105 -1.756031 6 Li pz - 15 -1.556917 1 Li px 17 -1.489055 1 Li pz - 95 1.444827 6 Li px 97 1.435436 6 Li pz + 102 14.230333 6 Li s 14 -11.658255 1 Li s + 94 -2.603476 6 Li s 98 -2.303109 6 Li s + 103 -1.830329 6 Li px 105 -1.756202 6 Li pz + 15 -1.557578 1 Li px 17 -1.489561 1 Li pz + 95 1.444068 6 Li px 97 1.434663 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.672794D-01 + Vector 86 Occ=0.000000D+00 E= 3.673028D-01 MO Center= -8.6D-02, 1.7D-02, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.912104 5 Li s 131 -5.779791 7 Li s - 32 -2.097112 2 H s 52 2.105601 4 H s - 65 -1.896290 5 Li s 123 1.875072 7 Li s - 69 -1.545625 5 Li s 127 1.515236 7 Li s - 68 -1.089609 5 Li pz 75 -1.076208 5 Li py + 73 5.928016 5 Li s 131 -5.795693 7 Li s + 32 -2.094096 2 H s 52 2.102471 4 H s + 65 -1.897459 5 Li s 123 1.876082 7 Li s + 69 -1.546698 5 Li s 127 1.516377 7 Li s + 68 -1.089086 5 Li pz 75 -1.079124 5 Li py - Vector 87 Occ=0.000000D+00 E= 3.728563D-01 + Vector 87 Occ=0.000000D+00 E= 3.728676D-01 MO Center= -8.4D-01, -1.5D+00, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.643073 1 Li s 73 -5.103283 5 Li s - 131 -5.102029 7 Li s 10 -3.910417 1 Li s - 6 -3.528182 1 Li s 69 2.776834 5 Li s - 127 2.778095 7 Li s 94 -2.752708 6 Li s - 98 -2.459569 6 Li s 27 1.753718 1 Li dyy + 14 10.654733 1 Li s 73 -5.111077 5 Li s + 131 -5.109616 7 Li s 10 -3.910272 1 Li s + 6 -3.528117 1 Li s 69 2.777303 5 Li s + 127 2.778531 7 Li s 94 -2.753206 6 Li s + 98 -2.462310 6 Li s 27 1.753598 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.780235D-01 - MO Center= 3.8D-02, 2.5D-01, 8.1D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.780365D-01 + MO Center= 3.7D-02, 2.5D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.077726 5 Li s 131 -2.069365 7 Li s - 66 1.151485 5 Li px 126 -1.153483 7 Li pz - 70 -0.683544 5 Li px 130 0.681776 7 Li pz - 62 -0.670087 5 Li px 122 0.668542 7 Li pz - 124 -0.667544 7 Li px 76 0.655699 5 Li pz + 73 2.078857 5 Li s 131 -2.070668 7 Li s + 66 1.151770 5 Li px 126 -1.153792 7 Li pz + 70 -0.684151 5 Li px 130 0.682367 7 Li pz + 62 -0.670201 5 Li px 122 0.668651 7 Li pz + 124 -0.668323 7 Li px 76 0.656862 5 Li pz - Vector 89 Occ=0.000000D+00 E= 3.846651D-01 + Vector 89 Occ=0.000000D+00 E= 3.846837D-01 MO Center= -1.3D-01, -1.1D+00, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.539936 1 Li s 94 -2.164435 6 Li s - 10 2.118752 1 Li s 98 -1.658200 6 Li s - 102 -1.617062 6 Li s 24 -1.537410 1 Li dxx - 29 -1.538129 1 Li dzz 27 -1.464544 1 Li dyy - 112 1.258715 6 Li dxx 117 1.262900 6 Li dzz + 6 2.540357 1 Li s 94 -2.166460 6 Li s + 10 2.119733 1 Li s 98 -1.660788 6 Li s + 102 -1.607653 6 Li s 24 -1.537724 1 Li dxx + 29 -1.538396 1 Li dzz 27 -1.464735 1 Li dyy + 112 1.260206 6 Li dxx 117 1.264353 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.027515D-01 - MO Center= 5.8D-02, -9.4D-01, 6.0D-02, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.027757D-01 + MO Center= 5.7D-02, -9.4D-01, 6.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.929362 2 H s 52 2.807959 4 H s - 14 -2.489336 1 Li s 73 2.058331 5 Li s - 131 1.986831 7 Li s 102 -1.848383 6 Li s - 67 1.621670 5 Li py 125 1.606558 7 Li py - 86 -1.428255 5 Li dyy 144 -1.415748 7 Li dyy + 32 2.929875 2 H s 52 2.807849 4 H s + 14 -2.486365 1 Li s 73 2.058751 5 Li s + 131 1.986691 7 Li s 102 -1.851950 6 Li s + 67 1.621861 5 Li py 125 1.606678 7 Li py + 86 -1.429090 5 Li dyy 144 -1.416517 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.096270D-01 + Vector 91 Occ=0.000000D+00 E= 4.096427D-01 MO Center= -5.3D-02, -1.1D+00, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.789122 4 H s 32 4.717484 2 H s - 131 -2.974849 7 Li s 73 2.894770 5 Li s - 97 -2.376367 6 Li pz 95 2.301246 6 Li px - 9 -1.966132 1 Li pz 7 1.917366 1 Li px - 117 1.103033 6 Li dzz 112 -1.064928 6 Li dxx + 52 -4.789693 4 H s 32 4.717640 2 H s + 131 -2.983335 7 Li s 73 2.902610 5 Li s + 97 -2.377301 6 Li pz 95 2.302006 6 Li px + 9 -1.967477 1 Li pz 7 1.918610 1 Li px + 117 1.103380 6 Li dzz 112 -1.065087 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.298186D-01 + Vector 92 Occ=0.000000D+00 E= 4.298322D-01 MO Center= 2.7D-01, -6.5D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.687471 1 Li dxz 102 -1.569624 6 Li s - 96 1.442666 6 Li py 8 -1.312101 1 Li py - 114 -1.217151 6 Li dxz 66 -1.123158 5 Li px - 126 -1.109188 7 Li pz 95 1.014535 6 Li px - 83 1.008087 5 Li dxx 146 1.010720 7 Li dzz + 26 1.689372 1 Li dxz 102 -1.577481 6 Li s + 96 1.444094 6 Li py 8 -1.314654 1 Li py + 114 -1.220334 6 Li dxz 66 -1.123477 5 Li px + 126 -1.109416 7 Li pz 95 1.017081 6 Li px + 83 1.007014 5 Li dxx 146 1.009633 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.338583D-01 - MO Center= -4.5D-01, -7.6D-01, -4.5D-01, r^2= 9.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.338789D-01 + MO Center= -4.5D-01, -7.6D-01, -4.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.453676 4 H s 32 1.411263 2 H s - 114 -1.402484 6 Li dxz 67 1.215557 5 Li py - 125 1.211900 7 Li py 7 1.142782 1 Li px - 8 -1.146884 1 Li py 9 1.138630 1 Li pz - 86 -1.063108 5 Li dyy 144 -1.058237 7 Li dyy + 52 1.455757 4 H s 32 1.412931 2 H s + 114 -1.399902 6 Li dxz 67 1.217311 5 Li py + 125 1.213651 7 Li py 7 1.141080 1 Li px + 8 -1.144729 1 Li py 9 1.137115 1 Li pz + 86 -1.064699 5 Li dyy 144 -1.059824 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.570427D-01 + Vector 94 Occ=0.000000D+00 E= 4.570529D-01 MO Center= 5.5D-02, -8.6D-01, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.926937 2 H s 52 -2.834100 4 H s - 67 -2.165788 5 Li py 125 2.139488 7 Li py - 33 -2.053693 2 H s 53 1.975489 4 H s - 86 1.675680 5 Li dyy 144 -1.652719 7 Li dyy - 88 1.492531 5 Li dzz 83 1.479356 5 Li dxx + 32 2.927236 2 H s 52 -2.833918 4 H s + 67 -2.165590 5 Li py 125 2.139283 7 Li py + 33 -2.056648 2 H s 53 1.978120 4 H s + 86 1.675340 5 Li dyy 144 -1.652373 7 Li dyy + 88 1.492307 5 Li dzz 83 1.479106 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.776598D-01 + Vector 95 Occ=0.000000D+00 E= 4.776369D-01 MO Center= -3.4D-02, -1.0D+00, -7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.040061 4 H s 33 4.970604 2 H s - 52 -3.587823 4 H s 32 -3.545565 2 H s - 69 -2.444037 5 Li s 127 -2.407396 7 Li s - 98 -1.728771 6 Li s 24 1.566423 1 Li dxx - 29 1.553402 1 Li dzz 7 1.422804 1 Li px + 53 5.042741 4 H s 33 4.973053 2 H s + 52 -3.587235 4 H s 32 -3.545173 2 H s + 69 -2.446581 5 Li s 127 -2.409845 7 Li s + 98 -1.729036 6 Li s 24 1.564465 1 Li dxx + 29 1.551480 1 Li dzz 7 1.421221 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.806600D-01 + Vector 96 Occ=0.000000D+00 E= 4.806570D-01 MO Center= -2.2D-01, -1.1D+00, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.506335 1 Li pz 7 2.400631 1 Li px - 95 -1.494614 6 Li px 97 1.489180 6 Li pz - 126 -1.378661 7 Li pz 66 1.359379 5 Li px - 28 -1.335704 1 Li dyz 25 1.307942 1 Li dxy - 145 1.058788 7 Li dyz 84 -1.053188 5 Li dxy + 9 -2.506423 1 Li pz 7 2.400505 1 Li px + 95 -1.495514 6 Li px 97 1.489975 6 Li pz + 126 -1.378872 7 Li pz 66 1.359491 5 Li px + 28 -1.335805 1 Li dyz 25 1.307984 1 Li dxy + 145 1.059035 7 Li dyz 84 -1.053351 5 Li dxy - Vector 97 Occ=0.000000D+00 E= 4.870097D-01 + Vector 97 Occ=0.000000D+00 E= 4.870103D-01 MO Center= 7.0D-02, 1.3D+00, 7.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.117931 3 H s 149 -3.013165 8 H s - 102 -2.693107 6 Li s 43 -2.581909 3 H s - 150 2.436100 8 H s 95 1.969865 6 Li px - 97 1.956062 6 Li pz 112 -1.923418 6 Li dxx - 117 -1.912800 6 Li dzz 14 1.687479 1 Li s + 42 3.119162 3 H s 149 -3.014370 8 H s + 102 -2.701517 6 Li s 43 -2.583115 3 H s + 150 2.437367 8 H s 95 1.968977 6 Li px + 97 1.955331 6 Li pz 112 -1.921972 6 Li dxx + 117 -1.911408 6 Li dzz 14 1.695134 1 Li s - Vector 98 Occ=0.000000D+00 E= 5.227744D-01 + Vector 98 Occ=0.000000D+00 E= 5.227884D-01 MO Center= -6.5D-02, -2.2D-01, -5.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.958594 5 Li s 131 -2.941869 7 Li s - 33 -2.443887 2 H s 53 2.415767 4 H s - 32 1.995384 2 H s 52 -1.947995 4 H s - 123 -1.711559 7 Li s 65 1.698445 5 Li s - 67 1.047578 5 Li py 141 1.049309 7 Li dxx + 73 2.962895 5 Li s 131 -2.946045 7 Li s + 33 -2.444269 2 H s 53 2.416005 4 H s + 32 1.990447 2 H s 52 -1.942780 4 H s + 123 -1.711127 7 Li s 65 1.697958 5 Li s + 67 1.049611 5 Li py 141 1.049836 7 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.379062D-01 + MO Center= 3.5D-03, 5.2D-01, 1.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.657453 6 Li s 14 10.270325 1 Li s + 95 -2.977709 6 Li px 7 -2.938293 1 Li px + 97 -2.941424 6 Li pz 9 -2.901190 1 Li pz + 43 -2.837992 3 H s 150 2.737959 8 H s + 112 2.670721 6 Li dxx 42 2.636635 3 H s + + Vector 100 Occ=0.000000D+00 E= 6.005904D-01 + MO Center= 3.0D-02, -5.9D-02, 2.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.803943 6 Li s 6 2.776182 1 Li s + 33 2.553819 2 H s 53 2.544161 4 H s + 102 1.632304 6 Li s 112 -1.528309 6 Li dxx + 117 -1.526714 6 Li dzz 98 -1.500158 6 Li s + 24 -1.380108 1 Li dxx 29 -1.385349 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.242353D-01 + MO Center= 3.9D-02, 1.4D+00, 5.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.797785 5 Li s 131 -1.768463 7 Li s + 123 -1.661225 7 Li s 65 1.639125 5 Li s + 88 -1.042688 5 Li dzz 141 1.038905 7 Li dxx + 68 -1.015507 5 Li pz 124 0.996559 7 Li px + 146 0.938307 7 Li dzz 83 -0.928239 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.349947D-01 + MO Center= -3.5D-02, 6.2D-01, -4.6D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.996006 1 Li s 6 2.504181 1 Li s + 94 2.377405 6 Li s 73 -2.207460 5 Li s + 131 -2.166364 7 Li s 8 -1.908871 1 Li py + 27 -1.852841 1 Li dyy 29 -1.730043 1 Li dzz + 126 -1.729712 7 Li pz 66 -1.711536 5 Li px + + Vector 103 Occ=0.000000D+00 E= 7.428033D-01 + MO Center= -3.6D-02, -9.5D-01, -3.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.256471 2 H s 52 -3.203200 4 H s + 24 0.813074 1 Li dxx 123 0.727288 7 Li s + 29 -0.723322 1 Li dzz 65 -0.705429 5 Li s + 117 0.703835 6 Li dzz 7 0.671056 1 Li px + 112 -0.650481 6 Li dxx 9 -0.617701 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.650270D-01 + MO Center= 4.8D-02, -1.0D+00, 2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.865536 1 Li dxx 7 0.858263 1 Li px + 112 0.843680 6 Li dxx 9 -0.832404 1 Li pz + 117 -0.832253 6 Li dzz 29 -0.822637 1 Li dzz + 97 0.720366 6 Li pz 95 -0.698822 6 Li px + 37 -0.635116 2 H px 59 0.630047 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.839718D-01 + MO Center= 9.4D-03, -9.7D-01, 1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.366262 1 Li s 102 -3.212219 6 Li s + 94 2.093163 6 Li s 7 -1.274514 1 Li px + 6 -1.265031 1 Li s 9 -1.265581 1 Li pz + 95 -1.174580 6 Li px 97 -1.157388 6 Li pz + 43 -0.796993 3 H s 10 0.777691 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.226621D-01 + MO Center= 8.8D-02, 2.1D+00, 9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.833318 8 H pz 49 -0.827501 3 H pz + 154 -0.772621 8 H px 47 0.761217 3 H px + 9 -0.555775 1 Li pz 95 -0.467680 6 Li px + 7 0.444959 1 Li px 97 0.439786 6 Li pz + 126 -0.427407 7 Li pz 29 -0.370333 1 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.254887D-01 + MO Center= 1.2D-01, 2.0D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.316980 1 Li s 73 -1.375017 5 Li s + 131 -1.364422 7 Li s 7 -1.183935 1 Li px + 149 -1.155006 8 H s 9 -1.124045 1 Li pz + 123 -0.957892 7 Li s 148 0.931920 8 H s + 65 -0.911526 5 Li s 42 -0.868836 3 H s + + Vector 108 Occ=0.000000D+00 E= 8.416368D-01 + MO Center= 5.7D-02, 1.9D+00, 6.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.584779 6 Li s 48 1.112592 3 H py + 73 -1.112781 5 Li s 131 -1.106423 7 Li s + 42 -1.086690 3 H s 10 1.078237 1 Li s + 6 1.038755 1 Li s 95 0.950977 6 Li px + 97 0.928305 6 Li pz 52 -0.810150 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.620568D-01 + MO Center= -2.9D-01, -5.8D-01, 2.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.738671 2 H s 52 -2.920056 4 H s + 123 -2.760921 7 Li s 65 2.180755 5 Li s + 125 1.224429 7 Li py 142 1.121764 7 Li dxy + 67 -1.101995 5 Li py 33 -1.076464 2 H s + 87 -1.007446 5 Li dyz 145 -0.982229 7 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.666421D-01 + MO Center= 2.5D-01, -4.4D-01, -2.8D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.703944 4 H s 32 2.876639 2 H s + 65 -2.422946 5 Li s 123 -1.782118 7 Li s + 53 -1.130358 4 H s 33 -0.889640 2 H s + 95 0.868308 6 Li px 97 0.864987 6 Li pz + 58 0.823908 4 H py 83 0.824872 5 Li dxx + + Vector 111 Occ=0.000000D+00 E= 8.846700D-01 + MO Center= 2.2D-02, -6.3D-01, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.857578 5 Li s 123 1.781292 7 Li s + 33 -1.040338 2 H s 53 -0.999763 4 H s + 94 -0.838367 6 Li s 67 -0.591928 5 Li py + 115 0.590153 6 Li dyy 59 0.583416 4 H pz + 83 -0.584389 5 Li dxx 88 -0.585579 5 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.096331D+00 + MO Center= -1.0D-01, 3.4D-01, -3.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.932213 7 Li dyz 78 0.924446 5 Li dxy + 136 -0.855467 7 Li dxy 81 0.822487 5 Li dyz + 84 -0.581874 5 Li dxy 145 0.583535 7 Li dyz + 142 0.510203 7 Li dxy 87 -0.490556 5 Li dyz + 9 -0.290133 1 Li pz 7 0.282523 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.109584D+00 + MO Center= -3.1D-02, 3.0D-01, -8.6D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.112660 6 Li s 78 -0.927816 5 Li dxy + 139 -0.903267 7 Li dyz 81 -0.876665 5 Li dyz + 136 -0.875567 7 Li dxy 10 -0.778394 1 Li s + 84 0.569291 5 Li dxy 145 0.553341 7 Li dyz + 150 -0.536009 8 H s 87 0.512676 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.114248D+00 + MO Center= 3.5D-02, 1.9D-01, 7.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.713323 6 Li pz 95 0.705666 6 Li px + 33 0.657619 2 H s 135 -0.660003 7 Li dxx + 82 0.647241 5 Li dzz 141 0.647922 7 Li dxx + 53 -0.642076 4 H s 88 -0.639080 5 Li dzz + 112 -0.507766 6 Li dxx 117 0.497991 6 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.119007D+00 + MO Center= -2.9D-01, 2.2D-01, -1.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.034450 2 H s 53 -0.953388 4 H s + 145 0.787063 7 Li dyz 9 -0.769947 1 Li pz + 84 -0.772325 5 Li dxy 7 0.748673 1 Li px + 139 -0.664661 7 Li dyz 78 0.647670 5 Li dxy + 140 -0.623458 7 Li dzz 77 0.612396 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.124888D+00 + MO Center= 1.6D-01, 1.7D-01, 6.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.891672 6 Li s 14 -1.073315 1 Li s + 53 -0.925979 4 H s 33 -0.877468 2 H s + 73 0.864155 5 Li s 131 0.841309 7 Li s + 79 0.804889 5 Li dxz 137 0.776910 7 Li dxz + 94 0.745740 6 Li s 102 -0.738955 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.130243D+00 + MO Center= -3.3D-01, -2.1D-01, -3.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.724526 1 Li s 6 1.489819 1 Li s + 102 -1.184461 6 Li s 98 -0.990007 6 Li s + 53 -0.735858 4 H s 73 0.729967 5 Li s + 33 -0.714071 2 H s 131 0.703025 7 Li s + 11 0.647007 1 Li px 13 0.630318 1 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.139660D+00 + MO Center= -6.0D-02, -6.0D-02, -5.0D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.250172 5 Li s 123 -2.228637 7 Li s + 127 -1.504936 7 Li s 69 1.495355 5 Li s + 131 1.298221 7 Li s 73 -1.272398 5 Li s + 137 -1.162930 7 Li dxz 79 1.152214 5 Li dxz + 143 0.818542 7 Li dxz 85 -0.806387 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.147363D+00 + MO Center= 3.3D-02, -5.4D-01, 1.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.070760 6 Li s 10 1.748369 1 Li s + 14 -1.561049 1 Li s 73 1.408249 5 Li s + 33 -1.383119 2 H s 131 1.379481 7 Li s + 53 -1.360604 4 H s 102 -1.311789 6 Li s + 69 -1.060486 5 Li s 127 -1.035072 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.160839D+00 + MO Center= 2.5D-01, -1.2D+00, 2.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.236941 6 Li s 6 2.951735 1 Li s + 10 1.447916 1 Li s 115 1.419380 6 Li dyy + 27 -1.265436 1 Li dyy 114 -1.201204 6 Li dxz + 98 -1.127934 6 Li s 108 1.064472 6 Li dxz + 26 1.028763 1 Li dxz 20 -0.854143 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.172654D+00 + MO Center= 5.3D-01, -6.3D-01, 5.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.329277 2 H s 53 -1.228018 4 H s + 107 0.923159 6 Li dxy 110 -0.883591 6 Li dyz + 131 0.700863 7 Li s 127 -0.691781 7 Li s + 73 -0.681847 5 Li s 113 -0.641348 6 Li dxy + 116 0.605954 6 Li dyz 79 -0.549840 5 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.176165D+00 + MO Center= -2.5D-01, -9.9D-01, -2.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.170676 5 Li s 127 2.134709 7 Li s + 65 1.750849 5 Li s 123 1.730948 7 Li s + 98 -1.560614 6 Li s 94 -1.395837 6 Li s + 53 -1.084515 4 H s 33 -1.011062 2 H s + 20 -0.868793 1 Li dxz 10 -0.809688 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.184360D+00 + MO Center= -6.9D-01, -1.2D+00, -7.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.115089 1 Li dyz 19 1.109038 1 Li dxy + 28 0.907101 1 Li dyz 25 -0.899306 1 Li dxy + 53 -0.742872 4 H s 33 0.688314 2 H s + 65 0.599317 5 Li s 107 -0.596276 6 Li dxy + 113 0.598047 6 Li dxy 116 -0.552910 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.194449D+00 + MO Center= -7.3D-02, -1.0D+00, -7.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.711581 6 Li s 14 1.641656 1 Li s + 6 -1.504835 1 Li s 102 -1.461529 6 Li s + 10 -1.412017 1 Li s 98 1.064304 6 Li s + 148 0.992462 8 H s 41 -0.963153 3 H s + 114 0.902891 6 Li dxz 26 -0.818276 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.207978D+00 + MO Center= 2.9D-01, -8.7D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.925210 1 Li s 108 0.858653 6 Li dxz + 65 0.812718 5 Li s 123 0.802407 7 Li s + 110 0.633728 6 Li dyz 107 0.629554 6 Li dxy + 94 0.626159 6 Li s 20 -0.584606 1 Li dxz + 114 -0.578501 6 Li dxz 82 -0.520311 5 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.218935D+00 + MO Center= -3.3D-01, -5.8D-01, -3.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.837031 7 Li s 65 1.804783 5 Li s + 32 1.260862 2 H s 52 1.248591 4 H s + 94 1.111522 6 Li s 53 -0.860723 4 H s + 33 -0.856053 2 H s 144 -0.796080 7 Li dyy + 86 -0.776764 5 Li dyy 6 0.755625 1 Li s + + Vector 127 Occ=0.000000D+00 E= 1.270617D+00 + MO Center= 4.1D-01, -8.2D-01, 3.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.210953 5 Li s 123 -2.106108 7 Li s + 83 -0.983361 5 Li dxx 146 0.957145 7 Li dzz + 86 -0.863154 5 Li dyy 88 -0.829534 5 Li dzz + 144 0.828213 7 Li dyy 141 0.802653 7 Li dxx + 110 0.777504 6 Li dyz 107 -0.766926 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.286962D+00 + MO Center= -1.4D-01, -1.0D+00, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.897316 7 Li s 65 2.564303 5 Li s + 20 1.330947 1 Li dxz 14 1.285029 1 Li s + 108 1.174309 6 Li dxz 131 -1.160806 7 Li s + 10 -1.153088 1 Li s 73 -1.111548 5 Li s + 127 1.033805 7 Li s 69 0.994340 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.287911D+00 + MO Center= -7.1D-01, -9.7D-01, -7.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.069599 5 Li s 123 -1.704502 7 Li s + 88 -0.765915 5 Li dzz 86 -0.758057 5 Li dyy + 23 0.743577 1 Li dzz 18 -0.712843 1 Li dxx + 53 -0.713030 4 H s 141 0.716234 7 Li dxx + 22 0.704580 1 Li dyz 83 -0.682547 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.309656D+00 + MO Center= 1.3D-01, 2.3D+00, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.945202 3 H s 148 -5.963971 8 H s + 47 2.736353 3 H px 154 2.743759 8 H px + 49 2.699135 3 H pz 156 2.707080 8 H pz + 6 -1.846850 1 Li s 102 -1.678501 6 Li s + 14 1.569231 1 Li s 94 1.524334 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.315802D+00 + MO Center= 2.7D-01, -8.1D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.654958 6 Li dxx 111 -0.658078 6 Li dzz + 123 0.606483 7 Li s 138 -0.570788 7 Li dyy + 80 0.559235 5 Li dyy 139 -0.548828 7 Li dyz + 65 -0.530956 5 Li s 73 -0.527780 5 Li s + 78 0.526424 5 Li dxy 131 0.515967 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.337150D+00 + MO Center= 1.0D-02, -4.8D-01, -2.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.752108 1 Li s 94 1.391983 6 Li s + 65 1.328665 5 Li s 123 1.311938 7 Li s + 14 -0.926581 1 Li s 88 -0.891431 5 Li dzz + 141 -0.868107 7 Li dxx 83 -0.859002 5 Li dxx + 146 -0.855968 7 Li dzz 73 0.817211 5 Li s + + Vector 133 Occ=0.000000D+00 E= 1.452819D+00 + MO Center= -1.6D-01, -1.8D-01, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.245850 7 Li s 65 13.118025 5 Li s + 6 10.288708 1 Li s 94 8.174351 6 Li s + 141 -4.441575 7 Li dxx 144 -4.450475 7 Li dyy + 86 -4.411429 5 Li dyy 88 -4.404326 5 Li dzz + 146 -4.424279 7 Li dzz 83 -4.375752 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.487833D+00 + MO Center= -7.4D-02, 5.2D-01, -7.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.916882 5 Li s 123 -16.877688 7 Li s + 86 -5.653872 5 Li dyy 83 -5.612777 5 Li dxx + 88 -5.637638 5 Li dzz 141 5.619431 7 Li dxx + 144 5.634566 7 Li dyy 146 5.609420 7 Li dzz + 61 -2.895542 5 Li s 119 2.888610 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.540338D+00 + MO Center= 9.1D-01, -1.1D+00, 8.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.472015 6 Li s 65 -7.927812 5 Li s + 123 -7.881108 7 Li s 112 -7.491145 6 Li dxx + 117 -7.482006 6 Li dzz 115 -7.277793 6 Li dyy + 6 4.431109 1 Li s 90 -3.709277 6 Li s + 109 -3.644024 6 Li dyy 106 -3.507409 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.552319D+00 + MO Center= -8.9D-01, -1.2D+00, -8.9D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 21.412700 1 Li s 24 -7.668048 1 Li dxx + 29 -7.658101 1 Li dzz 94 -7.527091 6 Li s + 27 -7.283583 1 Li dyy 65 -5.750806 5 Li s + 123 -5.634856 7 Li s 2 -3.752898 1 Li s + 21 -3.711568 1 Li dyy 18 -3.550137 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.259109D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.329008 1 Li s 73 -1.951079 5 Li s + 131 -1.945583 7 Li s 148 1.587662 8 H s + 41 1.503192 3 H s 102 1.390622 6 Li s + 42 -1.277316 3 H s 149 -1.244505 8 H s + 147 -1.130601 8 H s 40 -1.118574 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.321241D+00 + MO Center= 1.1D-01, 2.5D+00, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.629387 3 H s 148 -3.596274 8 H s + 102 3.316965 6 Li s 14 -2.931877 1 Li s + 42 -2.142768 3 H s 149 2.093618 8 H s + 43 1.698995 3 H s 150 -1.629737 8 H s + 40 -1.117539 3 H s 147 1.100923 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.371249D+00 + MO Center= 7.9D-03, -1.2D+00, -8.2D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.070778 2 H s 52 -3.070314 4 H s + 31 -1.984571 2 H s 51 1.990539 4 H s + 53 1.334768 4 H s 33 -1.320021 2 H s + 30 1.161782 2 H s 50 -1.165443 4 H s + 73 0.590894 5 Li s 131 -0.593227 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.382048D+00 + MO Center= -1.2D-03, -1.1D+00, -3.5D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.741439 2 H s 52 2.724524 4 H s + 33 -2.048412 2 H s 53 -2.045846 4 H s + 31 -1.995080 2 H s 51 -1.988516 4 H s + 30 1.170148 2 H s 50 1.166658 4 H s + 6 0.791420 1 Li s 98 0.708126 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.177303D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.651398 3 H s 148 0.648110 8 H s + 44 0.527678 3 H px 46 0.520842 3 H pz + 151 -0.522411 8 H px 153 -0.515150 8 H pz + 14 0.482155 1 Li s 42 -0.472205 3 H s + 149 -0.442378 8 H s 73 -0.437287 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.622863D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.854844 5 Li s 123 -0.845071 7 Li s + 153 0.613419 8 H pz 46 0.606571 3 H pz + 151 -0.605017 8 H px 44 -0.598681 3 H px + 49 -0.344231 3 H pz 156 -0.344512 8 H pz + 47 0.339841 3 H px 154 0.339653 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.683570D+00 + MO Center= 1.4D-01, 2.4D+00, 1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.508200 5 Li s 123 1.511416 7 Li s + 152 0.896804 8 H py 45 0.806859 3 H py + 88 -0.714961 5 Li dzz 141 -0.707062 7 Li dxx + 146 -0.707273 7 Li dzz 83 -0.700758 5 Li dxx + 6 -0.640997 1 Li s 14 -0.576790 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.775010D+00 + MO Center= -3.6D-03, -1.0D+00, -4.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.404256 2 H s 52 -1.396853 4 H s + 65 0.672162 5 Li s 35 -0.664486 2 H py + 55 0.656212 4 H py 123 -0.656150 7 Li s + 38 0.500372 2 H py 58 -0.495079 4 H py + 56 0.440281 4 H pz 34 -0.433009 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.789800D+00 + MO Center= 1.1D-01, 2.3D+00, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.631444 3 H pz 153 0.633980 8 H pz + 44 0.623057 3 H px 151 -0.625979 8 H px + 49 0.475226 3 H pz 156 -0.476259 8 H pz + 47 -0.469200 3 H px 154 0.470387 8 H px + 32 -0.226130 2 H s 52 0.221378 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.793592D+00 + MO Center= 3.5D-02, 1.0D+00, 2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.375641 6 Li s 45 -0.785814 3 H py + 10 0.653389 1 Li s 6 -0.649286 1 Li s + 152 0.610989 8 H py 14 0.585202 1 Li s + 48 0.586412 3 H py 102 -0.575555 6 Li s + 98 -0.492066 6 Li s 155 -0.467560 8 H py + + Vector 147 Occ=0.000000D+00 E= 3.820593D+00 + MO Center= 9.2D-02, 1.8D-01, 6.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.181453 6 Li s 14 -0.949004 1 Li s + 52 0.813158 4 H s 32 0.803452 2 H s + 65 -0.785518 5 Li s 123 -0.776537 7 Li s + 95 0.636151 6 Li px 97 0.631824 6 Li pz + 152 0.604353 8 H py 6 -0.543896 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.823996D+00 + MO Center= -2.3D-02, -1.0D+00, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.277566 1 Li s 52 1.045805 4 H s + 6 -1.039781 1 Li s 32 1.042466 2 H s + 65 -0.982550 5 Li s 123 -0.983559 7 Li s + 102 -0.829336 6 Li s 7 -0.645279 1 Li px + 35 -0.633715 2 H py 9 -0.629780 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.852564D+00 + MO Center= -1.3D-02, -1.1D+00, 1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.807265 2 H pz 54 -0.801839 4 H px + 39 -0.629130 2 H pz 57 0.624720 4 H px + 9 -0.431884 1 Li pz 7 0.414174 1 Li px + 34 0.362065 2 H px 56 -0.332505 4 H pz + 37 -0.279932 2 H px 29 -0.271501 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.889297D+00 + MO Center= 5.2D-03, -1.2D+00, -1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.706995 4 H pz 34 0.702934 2 H px + 55 0.585151 4 H py 59 0.582280 4 H pz + 37 -0.578669 2 H px 35 -0.575586 2 H py + 58 -0.514165 4 H py 38 0.505332 2 H py + 73 -0.456025 5 Li s 131 0.458215 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.956284D+00 + MO Center= 9.4D-03, -1.2D+00, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.946315 6 Li s 6 0.769645 1 Li s + 56 0.641875 4 H pz 34 0.634900 2 H px + 59 -0.582056 4 H pz 37 -0.575607 2 H px + 36 -0.571604 2 H pz 54 -0.553295 4 H px + 39 0.519017 2 H pz 57 0.502796 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.305750D+00 + MO Center= -1.6D-01, 4.5D-01, 4.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.264786 7 Li s 65 3.132781 5 Li s + 118 1.181338 7 Li s 60 -1.130895 5 Li s + 119 -0.944060 7 Li s 61 0.902652 5 Li s + 73 0.843474 5 Li s 141 0.836744 7 Li dxx + 144 0.838765 7 Li dyy 146 0.835931 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315005D+00 + MO Center= 1.4D-02, 3.5D-01, -1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.009875 5 Li s 123 2.873665 7 Li s + 60 -1.151162 5 Li s 118 -1.101439 7 Li s + 61 0.948218 5 Li s 119 0.908168 7 Li s + 6 -0.849145 1 Li s 86 -0.741691 5 Li dyy + 94 0.737824 6 Li s 88 -0.713427 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.337227D+00 + MO Center= -7.8D-02, -1.3D+00, -9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.235583 1 Li s 94 -3.174282 6 Li s + 1 -1.133653 1 Li s 89 1.077861 6 Li s + 2 0.890958 1 Li s 27 -0.844979 1 Li dyy + 24 -0.834700 1 Li dxx 29 -0.836025 1 Li dzz + 90 -0.835124 6 Li s 112 0.815602 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.383352D+00 + MO Center= 6.6D-03, -1.4D+00, -3.7D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.941726 6 Li s 6 2.859737 1 Li s + 89 -1.144746 6 Li s 1 -1.113450 1 Li s + 90 0.946443 6 Li s 2 0.923996 1 Li s + 112 -0.788565 6 Li dxx 117 -0.788532 6 Li dzz + 24 -0.747933 1 Li dxx 29 -0.747637 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.981253D+00 + MO Center= 1.1D-01, 2.5D+00, 1.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.570436 8 H s 41 1.562355 3 H s + 102 -0.981452 6 Li s 47 0.950493 3 H px + 154 0.951756 8 H px 14 0.940019 1 Li s + 49 0.937593 3 H pz 156 0.938972 8 H pz + 44 -0.816640 3 H px 151 -0.817214 8 H px alpha - beta orbital overlaps @@ -59431,77 +93079,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 9 8 - overlap 1.000 1.000 1.000 1.000 0.999 0.996 0.998 0.906 0.764 0.842 + overlap 1.000 1.000 1.000 1.000 0.999 0.996 0.998 0.906 0.765 0.844 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 11 12 15 16 17 21 18 20 - overlap 0.705 0.949 0.664 0.720 0.982 0.898 0.602 0.510 0.792 0.820 + overlap 0.704 0.949 0.665 0.723 0.982 0.898 0.601 0.506 0.797 0.817 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 19 26 27 25 25 23 28 29 30 - overlap 0.565 0.862 0.891 0.545 0.471 0.662 0.756 0.867 0.754 0.976 + beta 23 19 26 27 25 25 23 28 29 30 + overlap 0.559 0.865 0.882 0.544 0.459 0.677 0.726 0.872 0.744 0.968 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 34 36 37 38 40 39 - overlap 0.847 0.973 0.760 0.660 0.816 0.793 0.846 0.895 0.847 0.928 + beta 32 31 33 35 36 34 37 38 40 39 + overlap 0.849 0.973 0.779 0.649 0.596 0.713 0.764 0.866 0.908 0.937 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 48 46 47 50 49 - overlap 0.883 0.884 0.777 0.814 0.935 0.778 0.717 0.902 0.905 0.964 + overlap 0.933 0.883 0.789 0.827 0.932 0.785 0.717 0.903 0.906 0.964 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 54 53 55 56 52 58 57 59 60 - overlap 0.693 0.660 0.954 0.765 0.857 0.733 0.847 0.732 0.833 0.929 + overlap 0.703 0.662 0.954 0.762 0.859 0.735 0.848 0.733 0.832 0.930 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.826 0.802 0.838 0.862 0.961 0.968 0.911 0.874 0.953 0.976 + overlap 0.826 0.802 0.838 0.862 0.961 0.968 0.910 0.873 0.953 0.975 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.963 0.950 0.955 0.949 0.963 0.790 0.787 0.840 0.847 0.667 + overlap 0.963 0.950 0.955 0.949 0.963 0.790 0.787 0.841 0.847 0.669 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 90 - overlap 0.753 0.789 0.992 0.974 0.812 0.940 0.941 0.781 0.715 0.750 + overlap 0.756 0.789 0.992 0.974 0.813 0.940 0.941 0.782 0.714 0.750 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 97 94 95 96 99 98 100 - overlap 0.987 0.807 0.783 0.811 0.997 0.938 0.996 0.989 0.997 0.995 + overlap 0.987 0.804 0.779 0.810 0.997 0.939 0.996 0.989 0.997 0.995 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.993 0.994 0.996 0.997 0.999 0.997 0.998 0.987 0.979 + overlap 0.996 0.993 0.994 0.996 0.997 0.999 0.997 0.998 0.986 0.979 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 115 113 117 114 118 116 119 123 - overlap 0.992 0.859 0.885 0.808 0.723 0.691 0.794 0.772 0.621 0.743 + overlap 0.992 0.858 0.885 0.807 0.722 0.691 0.793 0.771 0.620 0.745 alpha 121 122 123 124 125 126 127 128 129 130 beta 122 120 121 124 125 126 127 128 130 129 - overlap 0.691 0.723 0.758 0.899 0.795 0.848 0.945 0.989 0.993 0.945 + overlap 0.690 0.722 0.759 0.899 0.797 0.850 0.944 0.989 0.993 0.945 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 138 137 139 140 - overlap 0.956 0.994 0.980 0.997 0.959 0.976 0.990 0.996 1.000 1.000 + overlap 0.956 0.994 0.980 0.997 0.960 0.976 0.990 0.996 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 0.996 0.998 0.991 0.964 0.965 0.981 0.970 0.971 0.999 0.999 + overlap 0.996 0.998 0.991 0.964 0.965 0.981 0.968 0.969 0.999 0.999 alpha 151 152 153 154 155 156 @@ -59516,13 +93164,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.07270058 y = -0.64842412 z = -0.07424065 + x = -0.07265533 y = -0.64815278 z = -0.07418992 moments of inertia (a.u.) ------------------ - 395.082662894115 0.648908322610 101.308294697237 - 0.648908322610 477.716592865042 1.177283728750 - 101.308294697237 1.177283728750 391.497909309569 + 395.026877578608 0.648800774804 101.288995470370 + 0.648800774804 477.636992209634 1.175595123645 + 101.288995470370 1.175595123645 391.440831047908 Multipole analysis of the density --------------------------------- @@ -59531,18 +93179,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.231046 0.818346 0.158348 -0.745649 - 1 0 1 0 0.103239 2.978282 3.160815 -6.035858 - 1 0 0 1 0.240353 0.824367 0.172798 -0.756812 + 1 1 0 0 0.230546 0.817410 0.158301 -0.745165 + 1 0 1 0 0.103341 2.976244 3.160056 -6.032959 + 1 0 0 1 0.239920 0.823439 0.172751 -0.756270 - 2 2 0 0 -3.354711 -63.416878 -46.292755 106.354922 - 2 1 1 0 0.666199 0.003259 -0.853704 1.516644 - 2 1 0 1 -11.690621 14.711600 20.965810 -47.368030 - 2 0 2 0 -8.453043 -59.152882 -52.448558 103.148397 - 2 0 1 1 0.591277 0.007286 -0.870229 1.454220 - 2 0 0 2 -3.002327 -64.026420 -46.997783 108.021876 + 2 2 0 0 -3.356459 -63.407433 -46.288402 106.339376 + 2 1 1 0 0.665057 0.002816 -0.853024 1.515266 + 2 1 0 1 -11.686993 14.709971 20.964682 -47.361647 + 2 0 2 0 -8.453334 -59.142981 -52.439391 103.129037 + 2 0 1 1 0.590120 0.006419 -0.870013 1.453715 + 2 0 0 2 -3.004308 -64.017592 -46.993555 108.006839 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -59558,26 +93266,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.264180 -2.636928 -2.243381 -0.001306 0.000107 -0.001262 - 2 h -1.982274 -2.240375 2.000238 -0.000097 -0.000749 -0.001562 - 3 h -0.354036 4.807813 -0.320578 -0.000452 0.000008 -0.000439 - 4 h 1.989247 -2.225897 -2.027214 -0.001484 -0.000682 -0.000172 - 5 li 3.218857 0.868540 -3.567788 0.000011 0.000347 0.001959 - 6 li 2.168234 -2.758988 2.119251 0.001562 0.001299 0.001554 - 7 li -3.519117 0.838413 3.286149 0.001867 0.000454 0.000038 - 8 h 0.790033 4.689490 0.808048 -0.000101 -0.000784 -0.000116 + 1 li -2.264018 -2.636588 -2.243232 -0.001304 0.000110 -0.001260 + 2 h -1.982691 -2.240373 2.000582 -0.000105 -0.000747 -0.001552 + 3 h -0.354203 4.807111 -0.320722 -0.000466 0.000011 -0.000453 + 4 h 1.989629 -2.225951 -2.027649 -0.001475 -0.000679 -0.000179 + 5 li 3.218634 0.868936 -3.567308 0.000008 0.000341 0.001959 + 6 li 2.168061 -2.758683 2.119088 0.001560 0.001299 0.001552 + 7 li -3.518642 0.838821 3.285954 0.001868 0.000448 0.000034 + 8 h 0.789994 4.688796 0.808013 -0.000086 -0.000783 -0.000102 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.44 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.46 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -29.69133337 -5.7D-04 0.00196 0.00101 0.12397 0.32858 981.9 +@ 13 -29.69133195 -5.7D-04 0.00196 0.00100 0.12393 0.32883 67.1 Limiting step in negative mode 1 eval=-1.4D-03 grad=-1.3D-03 step= 9.0D-02 @@ -59613,9 +93321,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -59639,7 +93347,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -59651,1988 +93359,3191 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 950.2 - Time prior to 1st pass: 950.2 + Time after variat. SCF: 67.2 + Time prior to 1st pass: 67.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000036012465 + Grid integrated density: 15.000036086962 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6915628507 -4.73D+01 3.86D-04 1.36D-05 954.4 - 6.99D-05 1.12D-05 - Grid integrated density: 15.000035731114 + d= 0,ls=0.0,diis 1 -29.6915604571 -4.73D+01 3.85D-04 1.36D-05 67.5 + 6.96D-05 1.11D-05 + Grid integrated density: 15.000035806468 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6915757076 -1.29D-05 4.54D-04 1.68D-05 958.6 - 2.61D-05 6.05D-06 - Grid integrated density: 15.000036020659 + d= 0,ls=0.0,diis 2 -29.6915733633 -1.29D-05 4.53D-04 1.67D-05 67.7 + 2.60D-05 6.00D-06 + Grid integrated density: 15.000036095607 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6915644477 1.13D-05 3.77D-04 1.59D-05 962.7 - 1.83D-05 6.91D-06 - Grid integrated density: 15.000035943796 + d= 0,ls=0.0,diis 3 -29.6915620358 1.13D-05 3.76D-04 1.58D-05 68.0 + 1.83D-05 6.89D-06 + Grid integrated density: 15.000036018772 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6915914800 -2.70D-05 1.24D-04 5.15D-06 967.0 - 1.02D-05 1.79D-06 - Grid integrated density: 15.000035939111 + d= 0,ls=0.0,diis 4 -29.6915889637 -2.69D-05 1.24D-04 5.13D-06 68.2 + 1.01D-05 1.78D-06 + Grid integrated density: 15.000036013973 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6915991717 -7.69D-06 3.99D-05 8.97D-07 971.2 - 8.03D-06 4.71D-07 - Grid integrated density: 15.000036001907 + d= 0,ls=0.0,diis 5 -29.6915966225 -7.66D-06 3.97D-05 8.95D-07 68.4 + 8.01D-06 4.70D-07 + Grid integrated density: 15.000036076936 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6916000374 -8.66D-07 3.18D-05 8.96D-08 975.5 - 2.81D-06 4.05D-08 - Grid integrated density: 15.000036018018 + d= 0,ls=0.0,diis 6 -29.6915974827 -8.60D-07 3.17D-05 8.91D-08 68.6 + 2.80D-06 4.02D-08 + Grid integrated density: 15.000036093042 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6916001645 -1.27D-07 7.34D-06 9.71D-09 979.5 - 1.09D-06 5.26D-09 + d= 0,ls=0.0,diis 7 -29.6915976080 -1.25D-07 7.27D-06 9.55D-09 68.9 + 1.08D-06 5.18D-09 - Total DFT energy = -29.691600164506 - One electron energy = -73.879341369068 - Coulomb energy = 32.406925291055 - Exchange-Corr. energy = -5.823853782976 - Nuclear repulsion energy = 17.604669696483 + Total DFT energy = -29.691597607993 + One electron energy = -73.880827905137 + Coulomb energy = 32.407582348649 + Exchange-Corr. energy = -5.823840055422 + Nuclear repulsion energy = 17.605488003917 - Numeric. integr. density = 15.000036018018 + Numeric. integr. density = 15.000036093042 - Total iterative time = 29.3s + Total iterative time = 1.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.788241D+00 + Vector 1 Occ=1.000000D+00 E=-1.788246D+00 MO Center= -1.9D+00, 4.3D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587150 7 Li s 119 0.436229 7 Li s + 118 0.587150 7 Li s 119 0.436228 7 Li s + 123 0.087467 7 Li s 144 -0.036749 7 Li dyy + 141 -0.035969 7 Li dxx 146 -0.035348 7 Li dzz + 73 0.034735 5 Li s 131 -0.026094 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.787863D+00 + Vector 2 Occ=1.000000D+00 E=-1.787868D+00 MO Center= 1.7D+00, 4.4D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587148 5 Li s 61 0.436204 5 Li s + 60 0.587148 5 Li s 61 0.436203 5 Li s + 65 0.087537 5 Li s 86 -0.036846 5 Li dyy + 88 -0.036072 5 Li dzz 83 -0.035332 5 Li dxx + 131 0.034689 7 Li s 73 -0.026085 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.760337D+00 + Vector 3 Occ=1.000000D+00 E=-1.760351D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.587964 6 Li s 90 0.431213 6 Li s + 94 0.121899 6 Li s 112 -0.047568 6 Li dxx + 117 -0.047519 6 Li dzz 115 -0.046159 6 Li dyy + 102 -0.028466 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.757382D+00 + Vector 4 Occ=1.000000D+00 E=-1.757398D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588125 1 Li s 2 0.431164 1 Li s + 1 0.588125 1 Li s 2 0.431163 1 Li s + 6 0.117680 1 Li s 24 -0.047067 1 Li dxx + 29 -0.047031 1 Li dzz 27 -0.046069 1 Li dyy + 14 -0.028693 1 Li s 10 0.027826 1 Li s - Vector 5 Occ=1.000000D+00 E=-4.005357D-01 + Vector 5 Occ=1.000000D+00 E=-4.005482D-01 MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237993 3 H s 148 0.238696 8 H s - 42 0.199388 3 H s 149 0.195424 8 H s - 40 0.180033 3 H s 147 0.179845 8 H s + 41 0.237982 3 H s 148 0.238683 8 H s + 42 0.199366 3 H s 149 0.195447 8 H s + 40 0.180021 3 H s 147 0.179834 8 H s + 14 -0.100114 1 Li s 73 0.093344 5 Li s + 131 0.092771 7 Li s 102 -0.082183 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.920500D-01 - MO Center= -6.6D-03, -1.0D+00, -7.8D-03, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.920499D-01 + MO Center= -6.7D-03, -1.0D+00, -7.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.230222 2 H s 52 0.229182 4 H s - 6 0.224374 1 Li s 94 0.214583 6 Li s - 31 0.167354 2 H s 51 0.166695 4 H s + 32 0.230191 2 H s 52 0.229143 4 H s + 6 0.224411 1 Li s 94 0.214582 6 Li s + 31 0.167351 2 H s 51 0.166687 4 H s + 65 0.138764 5 Li s 123 0.138499 7 Li s + 30 0.111787 2 H s 50 0.111414 4 H s - Vector 7 Occ=1.000000D+00 E=-2.565762D-01 - MO Center= 2.9D-05, -1.1D+00, -1.4D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.565971D-01 + MO Center= 4.1D-05, -1.1D+00, -1.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.258710 2 H s 52 -0.259111 4 H s - 31 0.189306 2 H s 51 -0.189844 4 H s - 65 -0.170750 5 Li s 123 0.169797 7 Li s + 32 0.258671 2 H s 52 -0.259076 4 H s + 31 0.189304 2 H s 51 -0.189846 4 H s + 65 -0.170735 5 Li s 123 0.169775 7 Li s + 30 0.123034 2 H s 50 -0.123445 4 H s + 97 0.069209 6 Li pz 95 -0.067991 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.614964D-01 + Vector 8 Occ=1.000000D+00 E=-1.615102D-01 MO Center= -3.6D-01, -7.5D-02, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.550196 6 Li s 14 0.538920 1 Li s - 10 0.518188 1 Li s 98 -0.516785 6 Li s - 6 0.248544 1 Li s 94 -0.222828 6 Li s - 150 -0.163433 8 H s + 102 -0.550606 6 Li s 14 0.539072 1 Li s + 10 0.518409 1 Li s 98 -0.517054 6 Li s + 6 0.248518 1 Li s 94 -0.222762 6 Li s + 150 -0.163646 8 H s 149 -0.131837 8 H s + 43 0.122137 3 H s 66 -0.122100 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.505918D-01 + Vector 9 Occ=0.000000D+00 E=-1.505953D-01 MO Center= 3.5D-01, 6.5D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.401707 1 Li s 127 0.254306 7 Li s - 69 0.240913 5 Li s 123 0.191469 7 Li s - 98 0.185503 6 Li s 65 0.182519 5 Li s + 10 0.401831 1 Li s 127 0.254032 7 Li s + 69 0.240603 5 Li s 123 0.191504 7 Li s + 98 0.185935 6 Li s 65 0.182524 5 Li s + 12 0.137284 1 Li py 33 -0.137108 2 H s + 53 -0.137708 4 H s 32 -0.120424 2 H s - Vector 10 Occ=0.000000D+00 E=-1.452044D-01 - MO Center= -7.0D-02, 1.3D+00, -1.8D-01, r^2= 1.7D+01 + Vector 10 Occ=0.000000D+00 E=-1.452095D-01 + MO Center= -6.9D-02, 1.3D+00, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.378902 5 Li s 127 -0.365998 7 Li s - 73 0.344287 5 Li s 131 -0.345830 7 Li s - 65 0.215585 5 Li s 123 -0.211105 7 Li s - 71 0.156988 5 Li py 129 -0.153752 7 Li py + 69 0.378615 5 Li s 127 -0.365688 7 Li s + 73 0.346728 5 Li s 131 -0.348172 7 Li s + 65 0.215597 5 Li s 123 -0.211111 7 Li s + 71 0.157135 5 Li py 129 -0.153884 7 Li py + 70 0.114556 5 Li px 52 -0.113373 4 H s - Vector 11 Occ=0.000000D+00 E=-1.251236D-01 + Vector 11 Occ=0.000000D+00 E=-1.251267D-01 MO Center= 1.2D-01, -4.7D-01, 9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.941021 6 Li s 98 0.750654 6 Li s - 73 -0.683832 5 Li s 131 -0.672423 7 Li s - 14 0.492215 1 Li s 33 -0.406384 2 H s - 53 -0.400679 4 H s 70 -0.236036 5 Li px - 130 -0.236134 7 Li pz 6 0.207790 1 Li s + 102 0.943224 6 Li s 98 0.750153 6 Li s + 73 -0.685750 5 Li s 131 -0.674087 7 Li s + 14 0.493502 1 Li s 33 -0.406605 2 H s + 53 -0.400889 4 H s 70 -0.236468 5 Li px + 130 -0.236548 7 Li pz 6 0.207754 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.195117D-01 - MO Center= -3.9D-02, -7.2D-02, -4.4D-02, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.195133D-01 + MO Center= -4.0D-02, -7.2D-02, -4.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.279707 5 Li px 130 -0.273863 7 Li pz - 66 0.194517 5 Li px 126 -0.191309 7 Li pz - 124 -0.161794 7 Li px 68 0.156599 5 Li pz - 95 0.155802 6 Li px 97 -0.156179 6 Li pz - 128 -0.156112 7 Li px 72 0.150941 5 Li pz + 70 0.279672 5 Li px 130 -0.273811 7 Li pz + 66 0.194542 5 Li px 126 -0.191324 7 Li pz + 124 -0.161829 7 Li px 68 0.156625 5 Li pz + 95 0.155804 6 Li px 97 -0.156168 6 Li pz + 128 -0.156187 7 Li px 72 0.151007 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.179546D-01 + Vector 13 Occ=0.000000D+00 E=-1.179602D-01 MO Center= -2.2D-01, -1.9D+00, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.903723 1 Li s 73 -0.438380 5 Li s - 131 -0.439587 7 Li s 10 0.371783 1 Li s - 102 0.316095 6 Li s 100 -0.234250 6 Li py - 127 -0.234446 7 Li s 69 -0.229631 5 Li s - 130 0.224137 7 Li pz 70 0.217967 5 Li px + 14 0.905125 1 Li s 73 -0.440331 5 Li s + 131 -0.441613 7 Li s 10 0.371936 1 Li s + 102 0.318687 6 Li s 100 -0.234065 6 Li py + 127 -0.234824 7 Li s 69 -0.230004 5 Li s + 130 0.223976 7 Li pz 70 0.217776 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.036532D-01 + Vector 14 Occ=0.000000D+00 E=-1.036680D-01 MO Center= 1.1D-01, -6.5D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.855328 8 H s 43 0.836651 3 H s - 102 0.362519 6 Li s 100 -0.307337 6 Li py - 6 -0.279454 1 Li s 42 0.242680 3 H s - 94 0.243241 6 Li s 11 0.233543 1 Li px - 13 0.231846 1 Li pz 149 -0.232829 8 H s + 150 -0.855794 8 H s 43 0.837143 3 H s + 102 0.366564 6 Li s 100 -0.307516 6 Li py + 6 -0.279543 1 Li s 42 0.243111 3 H s + 94 0.243405 6 Li s 11 0.233730 1 Li px + 149 -0.233345 8 H s 13 0.232032 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.153420D-02 + Vector 15 Occ=0.000000D+00 E=-9.152348D-02 MO Center= -1.6D-01, -8.4D-01, -7.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.000625 5 Li s 131 -0.956516 7 Li s - 129 0.477814 7 Li py 71 -0.457159 5 Li py - 69 -0.432802 5 Li s 127 0.419269 7 Li s - 72 -0.373687 5 Li pz 128 0.368906 7 Li px - 33 0.351436 2 H s 75 -0.346154 5 Li py + 73 1.012010 5 Li s 131 -0.968043 7 Li s + 129 0.478805 7 Li py 71 -0.458056 5 Li py + 69 -0.433911 5 Li s 127 0.420335 7 Li s + 72 -0.374290 5 Li pz 128 0.369521 7 Li px + 33 0.351956 2 H s 75 -0.344675 5 Li py - Vector 16 Occ=0.000000D+00 E=-8.917126D-02 + Vector 16 Occ=0.000000D+00 E=-8.914335D-02 MO Center= 2.2D-01, 2.9D+00, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.797640 1 Li s 131 -2.175195 7 Li s - 73 -2.141936 5 Li s 33 -0.892781 2 H s - 53 -0.892358 4 H s 102 0.857986 6 Li s - 98 0.841829 6 Li s 127 0.634426 7 Li s - 69 0.613545 5 Li s 16 0.530905 1 Li py + 14 2.793935 1 Li s 131 -2.173644 7 Li s + 73 -2.140015 5 Li s 33 -0.895817 2 H s + 53 -0.895378 4 H s 102 0.857528 6 Li s + 98 0.843764 6 Li s 127 0.635677 7 Li s + 69 0.614694 5 Li s 16 0.528510 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.874428D-02 - MO Center= 1.6D+00, -7.1D-01, 1.6D+00, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.873178D-02 + MO Center= 1.6D+00, -7.0D-01, 1.6D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.100369 1 Li s 102 -2.975695 6 Li s - 73 -2.364506 5 Li s 131 -2.376214 7 Li s - 98 1.573643 6 Li s 15 0.915853 1 Li px - 17 0.905229 1 Li pz 33 -0.622761 2 H s - 53 -0.621585 4 H s 16 0.518376 1 Li py + 14 7.165028 1 Li s 102 -3.024653 6 Li s + 131 -2.384149 7 Li s 73 -2.371775 5 Li s + 98 1.574284 6 Li s 15 0.923233 1 Li px + 17 0.912630 1 Li pz 33 -0.625715 2 H s + 53 -0.624534 4 H s 16 0.524919 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.735745D-02 - MO Center= -1.3D+00, 1.5D-01, -1.2D+00, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.734000D-02 + MO Center= -1.3D+00, 1.4D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.592166 6 Li s 73 -2.664694 5 Li s - 131 -2.675223 7 Li s 10 1.544173 1 Li s - 98 -1.216091 6 Li s 103 -0.797359 6 Li px - 105 -0.783908 6 Li pz 53 -0.675956 4 H s - 33 -0.667539 2 H s 69 0.626569 5 Li s + 102 5.681775 6 Li s 73 -2.677788 5 Li s + 131 -2.687116 7 Li s 10 1.544943 1 Li s + 98 -1.215225 6 Li s 103 -0.806770 6 Li px + 105 -0.793312 6 Li pz 53 -0.678830 4 H s + 33 -0.670429 2 H s 69 0.629030 5 Li s - Vector 19 Occ=0.000000D+00 E=-7.149163D-02 - MO Center= 5.6D-01, -7.6D-01, 6.1D-01, r^2= 3.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.144658D-02 + MO Center= 5.7D-01, -8.0D-01, 6.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.171880 2 H s 53 -1.130339 4 H s - 127 -1.019762 7 Li s 69 1.000147 5 Li s - 130 0.829943 7 Li pz 70 -0.808970 5 Li px - 128 -0.712254 7 Li px 72 0.705126 5 Li pz - 105 -0.646763 6 Li pz 103 0.638779 6 Li px + 33 1.174174 2 H s 53 -1.131877 4 H s + 127 -1.012951 7 Li s 69 0.993050 5 Li s + 130 0.831823 7 Li pz 70 -0.810605 5 Li px + 128 -0.713680 7 Li px 72 0.706442 5 Li pz + 105 -0.657304 6 Li pz 103 0.649343 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.086046D-02 - MO Center= -5.2D-01, -2.7D+00, -5.2D-01, r^2= 4.2D+01 + Vector 20 Occ=0.000000D+00 E=-7.083098D-02 + MO Center= -5.2D-01, -2.7D+00, -5.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.353837 6 Li s 10 -1.082306 1 Li s - 53 -1.060589 4 H s 33 -1.019984 2 H s - 101 -0.397940 6 Li pz 99 -0.391026 6 Li px - 71 -0.381634 5 Li py 129 -0.362287 7 Li py - 70 -0.313127 5 Li px 104 0.307510 6 Li py + 102 1.373290 6 Li s 10 -1.091083 1 Li s + 53 -1.062919 4 H s 33 -1.021404 2 H s + 101 -0.399455 6 Li pz 99 -0.392073 6 Li px + 71 -0.384999 5 Li py 129 -0.365656 7 Li py + 70 -0.314094 5 Li px 104 0.312365 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.860358D-02 - MO Center= -4.9D-01, 2.6D+00, -5.2D-01, r^2= 4.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.852214D-02 + MO Center= -5.1D-01, 2.6D+00, -5.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.228003 5 Li s 131 -3.190967 7 Li s - 69 -1.354245 5 Li s 127 1.350574 7 Li s - 134 0.863140 7 Li pz 74 -0.857911 5 Li px - 33 -0.716954 2 H s 53 0.695647 4 H s - 129 -0.604647 7 Li py 71 0.595386 5 Li py + 73 3.421931 5 Li s 131 -3.377710 7 Li s + 69 -1.383734 5 Li s 127 1.380194 7 Li s + 134 0.893028 7 Li pz 74 -0.887600 5 Li px + 33 -0.745741 2 H s 53 0.724755 4 H s + 129 -0.614819 7 Li py 71 0.605495 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.734545D-02 - MO Center= -4.8D-01, 6.3D-01, -4.5D-01, r^2= 3.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.732559D-02 + MO Center= -4.9D-01, 6.3D-01, -4.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.123427 1 Li s 102 -5.602996 6 Li s - 150 -1.722034 8 H s 43 1.610049 3 H s - 16 1.586155 1 Li py 104 -1.417354 6 Li py - 98 -1.236357 6 Li s 10 1.164101 1 Li s - 74 0.848209 5 Li px 134 0.826420 7 Li pz + 14 6.030029 1 Li s 102 -5.594203 6 Li s + 150 -1.728627 8 H s 43 1.616896 3 H s + 16 1.567008 1 Li py 104 -1.410668 6 Li py + 98 -1.244613 6 Li s 10 1.159935 1 Li s + 74 0.832854 5 Li px 134 0.809418 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.312035D-02 - MO Center= 2.0D-01, 1.0D+00, 1.9D-01, r^2= 5.8D+01 + Vector 23 Occ=0.000000D+00 E=-6.302795D-02 + MO Center= 2.1D-01, 9.8D-01, 2.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.422394 5 Li s 14 -1.265777 1 Li s - 76 1.255389 5 Li pz 134 -1.027099 7 Li pz - 132 -0.927931 7 Li px 74 0.775254 5 Li px - 102 -0.613778 6 Li s 99 -0.492404 6 Li px - 131 0.452848 7 Li s 13 -0.432231 1 Li pz + 73 -1.581950 5 Li s 14 1.446987 1 Li s + 76 -1.269662 5 Li pz 134 1.023727 7 Li pz + 132 0.898889 7 Li px 74 -0.737087 5 Li px + 102 0.690178 6 Li s 131 -0.549629 7 Li s + 99 0.500692 6 Li px 13 0.434252 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.297499D-02 - MO Center= 7.0D-01, -3.2D-01, 7.0D-01, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.290363D-02 + MO Center= 6.9D-01, -3.8D-01, 6.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.089883 1 Li s 131 -8.487904 7 Li s - 73 -8.354338 5 Li s 102 5.803980 6 Li s - 104 2.011449 6 Li py 132 -1.640067 7 Li px - 76 -1.407216 5 Li pz 74 1.286204 5 Li px - 134 1.108988 7 Li pz 75 1.031504 5 Li py + 14 10.893654 1 Li s 131 -8.293788 7 Li s + 73 -8.125856 5 Li s 102 5.578761 6 Li s + 104 2.000055 6 Li py 132 -1.610371 7 Li px + 76 -1.337747 5 Li pz 74 1.261309 5 Li px + 134 1.057494 7 Li pz 75 0.994177 5 Li py - Vector 25 Occ=0.000000D+00 E=-6.178515D-02 - MO Center= 3.1D-01, -1.5D+00, 2.8D-01, r^2= 5.0D+01 + Vector 25 Occ=0.000000D+00 E=-6.174837D-02 + MO Center= 3.2D-01, -1.5D+00, 2.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.981204 6 Li s 73 -3.386175 5 Li s - 131 -3.389572 7 Li s 14 -2.181556 1 Li s - 43 -1.832279 3 H s 150 1.747507 8 H s - 16 1.501316 1 Li py 103 -1.047784 6 Li px - 105 -1.042261 6 Li pz 15 -0.820929 1 Li px + 102 9.008929 6 Li s 73 -3.454765 5 Li s + 131 -3.463632 7 Li s 14 -2.061537 1 Li s + 43 -1.835294 3 H s 150 1.737063 8 H s + 16 1.519606 1 Li py 103 -1.030609 6 Li px + 105 -1.024238 6 Li pz 15 -0.836244 1 Li px - Vector 26 Occ=0.000000D+00 E=-5.972101D-02 - MO Center= -4.6D-01, 7.6D-01, -4.5D-01, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.946618D-02 + MO Center= -4.8D-01, 7.9D-01, -4.6D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.972024 1 Li s 73 -2.541560 5 Li s - 10 2.501969 1 Li s 131 -2.510199 7 Li s - 102 2.012598 6 Li s 98 1.875953 6 Li s - 69 -1.435647 5 Li s 127 -1.426604 7 Li s - 132 -1.140017 7 Li px 76 -1.104284 5 Li pz + 14 2.891349 1 Li s 10 2.556633 1 Li s + 73 -2.511820 5 Li s 131 -2.488335 7 Li s + 102 2.044495 6 Li s 98 1.907380 6 Li s + 69 -1.486595 5 Li s 127 -1.475724 7 Li s + 132 -1.157718 7 Li px 76 -1.093575 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.908893D-02 - MO Center= -7.4D-01, -2.5D+00, -7.7D-01, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.903442D-02 + MO Center= -7.3D-01, -2.5D+00, -7.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.837312 1 Li pz 15 2.754416 1 Li px - 105 2.232557 6 Li pz 103 -2.190593 6 Li px - 76 1.314804 5 Li pz 132 -1.289031 7 Li px - 134 -1.049388 7 Li pz 74 1.044034 5 Li px - 13 -0.696831 1 Li pz 11 0.668557 1 Li px + 17 -2.840500 1 Li pz 15 2.742852 1 Li px + 105 2.220150 6 Li pz 103 -2.175325 6 Li px + 76 1.306389 5 Li pz 132 -1.259143 7 Li px + 134 -1.064272 7 Li pz 74 1.046377 5 Li px + 131 0.739789 7 Li s 13 -0.706002 1 Li pz - Vector 28 Occ=0.000000D+00 E=-5.062877D-02 - MO Center= 5.1D-01, -2.0D+00, 4.9D-01, r^2= 6.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.047181D-02 + MO Center= 5.2D-01, -1.9D+00, 5.0D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.355419 6 Li s 73 -10.506843 5 Li s - 131 -10.421423 7 Li s 14 3.281228 1 Li s - 103 -3.207566 6 Li px 105 -3.144846 6 Li pz - 16 2.846538 1 Li py 104 2.841045 6 Li py - 74 1.732812 5 Li px 134 1.740010 7 Li pz + 102 18.052837 6 Li s 73 -10.236241 5 Li s + 131 -10.153711 7 Li s 103 -3.175172 6 Li px + 105 -3.113294 6 Li pz 14 3.027643 1 Li s + 104 2.791786 6 Li py 16 2.772431 1 Li py + 74 1.707288 5 Li px 134 1.714261 7 Li pz - Vector 29 Occ=0.000000D+00 E=-5.004403D-02 - MO Center= -1.3D+00, -1.9D+00, -1.2D+00, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.992262D-02 + MO Center= -1.3D+00, -1.9D+00, -1.2D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.318687 1 Li s 73 -7.753746 5 Li s - 131 -7.647084 7 Li s 15 3.221976 1 Li px - 17 3.154591 1 Li pz 16 2.325312 1 Li py - 104 1.510035 6 Li py 150 -1.501773 8 H s - 76 -1.462401 5 Li pz 132 -1.451850 7 Li px + 14 16.228490 1 Li s 73 -7.914120 5 Li s + 131 -7.799098 7 Li s 15 3.176255 1 Li px + 17 3.107981 1 Li pz 16 2.374437 1 Li py + 104 1.547254 6 Li py 150 -1.494004 8 H s + 76 -1.474870 5 Li pz 132 -1.463018 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.538842D-02 - MO Center= -1.9D-02, -1.6D+00, -2.8D-02, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.510257D-02 + MO Center= 4.9D-03, -1.7D+00, -5.1D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.115447 5 Li s 131 -7.033872 7 Li s - 134 1.665329 7 Li pz 74 -1.652915 5 Li px - 76 1.631951 5 Li pz 132 -1.581434 7 Li px - 33 1.069502 2 H s 53 -1.074644 4 H s - 17 0.814418 1 Li pz 15 -0.785470 1 Li px + 73 7.193041 5 Li s 131 -7.111606 7 Li s + 76 1.595983 5 Li pz 134 1.597865 7 Li pz + 74 -1.586975 5 Li px 132 -1.547649 7 Li px + 33 1.161080 2 H s 53 -1.165929 4 H s + 105 0.872888 6 Li pz 17 0.853405 1 Li pz - Vector 31 Occ=0.000000D+00 E=-4.191512D-02 - MO Center= 4.6D-01, -1.8D+00, 4.3D-01, r^2= 5.6D+01 + Vector 31 Occ=0.000000D+00 E=-4.170914D-02 + MO Center= 4.3D-01, -1.7D+00, 4.0D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.209985 5 Li s 131 -13.412536 7 Li s - 105 3.600147 6 Li pz 103 -3.486262 6 Li px - 69 3.126179 5 Li s 127 -3.138828 7 Li s - 75 -2.755744 5 Li py 133 2.573660 7 Li py - 15 -2.481938 1 Li px 33 2.478433 2 H s + 73 14.509177 5 Li s 131 -13.929974 7 Li s + 105 3.600383 6 Li pz 103 -3.513393 6 Li px + 69 3.141532 5 Li s 127 -3.153783 7 Li s + 75 -2.827904 5 Li py 133 2.691924 7 Li py + 15 -2.542448 1 Li px 17 2.517708 1 Li pz - Vector 32 Occ=0.000000D+00 E=-4.110350D-02 - MO Center= 4.5D-02, 6.6D-01, 6.1D-02, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-4.063355D-02 + MO Center= 4.2D-02, 6.3D-01, 6.6D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.250138 6 Li s 131 -17.271841 7 Li s - 73 -16.666804 5 Li s 14 16.077928 1 Li s - 133 3.641691 7 Li py 75 3.547725 5 Li py - 134 2.598931 7 Li pz 74 2.517876 5 Li px - 132 -2.364317 7 Li px 76 -2.339093 5 Li pz + 102 18.474200 6 Li s 131 -17.161771 7 Li s + 73 -16.657263 5 Li s 14 15.733850 1 Li s + 133 3.615152 7 Li py 75 3.541721 5 Li py + 134 2.551015 7 Li pz 74 2.460132 5 Li px + 132 -2.378068 7 Li px 76 -2.358247 5 Li pz - Vector 33 Occ=0.000000D+00 E=-3.505608D-02 - MO Center= 3.7D-01, -4.9D-01, 3.4D-01, r^2= 8.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.470704D-02 + MO Center= 3.5D-01, -5.1D-01, 3.2D-01, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -26.409850 6 Li s 14 26.133622 1 Li s - 104 -4.982267 6 Li py 16 4.663421 1 Li py - 74 3.100008 5 Li px 134 2.992216 7 Li pz - 132 2.934572 7 Li px 76 2.858609 5 Li pz - 103 2.591671 6 Li px 105 2.525449 6 Li pz + 14 25.023525 1 Li s 102 -24.978827 6 Li s + 104 -4.923956 6 Li py 16 4.649935 1 Li py + 74 3.079589 5 Li px 134 2.992548 7 Li pz + 132 2.881827 7 Li px 76 2.816379 5 Li pz + 103 2.348452 6 Li px 105 2.291099 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.085402D-02 - MO Center= 3.9D-01, 1.2D+00, 5.0D-01, r^2= 9.0D+01 + Vector 34 Occ=0.000000D+00 E=-3.069393D-02 + MO Center= -1.5D-01, -6.9D-01, -1.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.612262 5 Li s 131 -26.553421 7 Li s - 134 6.455883 7 Li pz 74 -6.333802 5 Li px - 17 6.157885 1 Li pz 15 -5.557809 1 Li px - 75 -3.944289 5 Li py 133 3.895437 7 Li py - 76 3.044468 5 Li pz 132 -2.902022 7 Li px + 14 32.458537 1 Li s 102 -30.415696 6 Li s + 15 5.992033 1 Li px 17 5.848795 1 Li pz + 105 5.765877 6 Li pz 103 5.735501 6 Li px + 98 2.448828 6 Li s 10 -2.078825 1 Li s + 131 -1.029345 7 Li s 12 0.992656 1 Li py - Vector 35 Occ=0.000000D+00 E=-3.084326D-02 - MO Center= -4.5D-02, -7.4D-01, -1.7D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-3.021536D-02 + MO Center= 3.7D-01, 3.8D-01, 3.8D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.473494 1 Li s 102 -30.732462 6 Li s - 15 6.237155 1 Li px 103 5.835481 6 Li px - 105 5.827670 6 Li pz 17 5.664604 1 Li pz - 98 2.342439 6 Li s 10 -1.967396 1 Li s - 73 -1.622060 5 Li s 12 1.010268 1 Li py + 73 15.157378 5 Li s 131 -15.061928 7 Li s + 17 5.497059 1 Li pz 15 -5.281696 1 Li px + 74 -5.230901 5 Li px 134 5.246305 7 Li pz + 75 -2.073337 5 Li py 133 2.028951 7 Li py + 103 1.881688 6 Li px 105 -1.771309 6 Li pz - Vector 36 Occ=0.000000D+00 E=-2.990928D-02 - MO Center= -6.8D-01, 8.7D-01, -6.0D-01, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.921144D-02 + MO Center= -6.3D-01, 1.6D+00, -5.4D-01, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.396170 5 Li s 131 -17.339351 7 Li s - 76 5.263453 5 Li pz 132 -5.271181 7 Li px - 103 -5.240018 6 Li px 105 5.162479 6 Li pz - 75 -2.810378 5 Li py 133 2.781697 7 Li py - 33 -1.378739 2 H s 53 1.382644 4 H s + 73 27.132587 5 Li s 131 -27.010875 7 Li s + 76 6.076254 5 Li pz 132 -6.031807 7 Li px + 103 -4.836136 6 Li px 105 4.827419 6 Li pz + 75 -4.118256 5 Li py 133 4.062373 7 Li py + 134 3.762991 7 Li pz 74 -3.647680 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.686813D-02 - MO Center= -2.2D-01, 1.1D-01, 1.4D-02, r^2= 6.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.663376D-02 + MO Center= -2.3D-01, 2.5D-01, 6.1D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.195133 5 Li s 131 -6.387198 7 Li s - 127 3.783928 7 Li s 15 -3.521912 1 Li px - 17 3.225819 1 Li pz 69 -3.182279 5 Li s - 75 -2.884307 5 Li py 133 2.725085 7 Li py - 129 -1.840874 7 Li py 71 1.660974 5 Li py + 73 10.068841 5 Li s 131 -8.090748 7 Li s + 15 -3.782275 1 Li px 127 3.769019 7 Li s + 17 3.475035 1 Li pz 75 -3.169667 5 Li py + 69 -3.121651 5 Li s 133 2.993588 7 Li py + 105 1.861879 6 Li pz 129 -1.821001 7 Li py - Vector 38 Occ=0.000000D+00 E=-2.660830D-02 - MO Center= 3.1D-03, -3.6D-01, -2.5D-01, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.637385D-02 + MO Center= 1.1D-01, -3.3D-01, -2.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.555847 1 Li s 131 -12.916715 7 Li s - 73 -11.912572 5 Li s 102 7.700979 6 Li s - 69 -4.732148 5 Li s 127 -4.212172 7 Li s - 17 2.860784 1 Li pz 16 2.754891 1 Li py - 10 2.675730 1 Li s 15 2.431378 1 Li px + 14 16.888104 1 Li s 131 -13.243855 7 Li s + 73 -11.804946 5 Li s 102 8.598066 6 Li s + 69 -4.689446 5 Li s 127 -4.136099 7 Li s + 17 2.809471 1 Li pz 16 2.748401 1 Li py + 10 2.575133 1 Li s 15 2.287547 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.352852D-02 - MO Center= 1.5D-02, -6.6D-01, 6.5D-03, r^2= 5.5D+01 + Vector 39 Occ=0.000000D+00 E=-2.335462D-02 + MO Center= 1.4D-03, -6.9D-01, -8.6D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 51.107764 6 Li s 14 -46.221852 1 Li s - 103 -7.934023 6 Li px 105 -7.801310 6 Li pz - 10 -7.607340 1 Li s 15 -6.901000 1 Li px - 17 -6.753453 1 Li pz 98 5.322182 6 Li s - 104 3.748762 6 Li py 11 -3.047837 1 Li px + 102 -51.798719 6 Li s 14 48.101053 1 Li s + 103 8.038930 6 Li px 105 7.908716 6 Li pz + 10 7.478534 1 Li s 15 7.188544 1 Li px + 17 7.041999 1 Li pz 98 -5.560448 6 Li s + 104 -3.706363 6 Li py 11 3.025041 1 Li px - Vector 40 Occ=0.000000D+00 E=-2.050524D-02 + Vector 40 Occ=0.000000D+00 E=-2.015116D-02 MO Center= -2.5D-01, -1.9D+00, -2.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.503937 1 Li s 73 -13.935742 5 Li s - 131 -13.931214 7 Li s 98 -7.635140 6 Li s - 10 -4.562702 1 Li s 15 4.265745 1 Li px - 17 4.228326 1 Li pz 16 4.082392 1 Li py - 33 3.083037 2 H s 53 3.055811 4 H s + 14 26.658842 1 Li s 73 -13.886948 5 Li s + 131 -13.830762 7 Li s 98 -7.391532 6 Li s + 10 -4.905901 1 Li s 15 3.988479 1 Li px + 16 3.980128 1 Li py 17 3.946750 1 Li pz + 69 3.144827 5 Li s 127 3.107934 7 Li s - Vector 41 Occ=0.000000D+00 E=-1.424012D-02 - MO Center= -2.6D-01, -1.2D+00, -2.8D-01, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.407249D-02 + MO Center= -2.5D-01, -1.1D+00, -2.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.717672 6 Li s 14 -8.857091 1 Li s - 10 -3.097175 1 Li s 98 2.576569 6 Li s - 131 -1.914695 7 Li s 73 -1.856338 5 Li s - 103 -1.724642 6 Li px 105 -1.671253 6 Li pz - 104 1.432344 6 Li py 11 -1.402583 1 Li px + 102 11.728571 6 Li s 14 -8.866904 1 Li s + 10 -2.901971 1 Li s 98 2.690976 6 Li s + 131 -1.936346 7 Li s 73 -1.848760 5 Li s + 103 -1.720931 6 Li px 105 -1.664879 6 Li pz + 104 1.420947 6 Li py 11 -1.352276 1 Li px - Vector 42 Occ=0.000000D+00 E=-5.498677D-03 - MO Center= 8.0D-02, 2.5D+00, 9.3D-02, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-5.351684D-03 + MO Center= 8.7D-02, 2.5D+00, 9.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.175160 1 Li s 73 -13.217567 5 Li s - 131 -13.219069 7 Li s 102 10.418262 6 Li s - 10 3.849825 1 Li s 98 3.028822 6 Li s - 69 -2.721974 5 Li s 127 -2.709630 7 Li s - 43 2.484727 3 H s 134 2.299778 7 Li pz + 14 15.425210 1 Li s 73 -13.285548 5 Li s + 131 -13.275094 7 Li s 102 10.302051 6 Li s + 10 3.824240 1 Li s 98 2.968543 6 Li s + 69 -2.677270 5 Li s 127 -2.665409 7 Li s + 43 2.451501 3 H s 134 2.326285 7 Li pz - Vector 43 Occ=0.000000D+00 E= 6.986077D-04 - MO Center= 1.7D-01, -8.8D-01, 1.8D-01, r^2= 4.1D+01 + Vector 43 Occ=0.000000D+00 E= 7.950846D-04 + MO Center= 1.8D-01, -8.7D-01, 1.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.200377 5 Li s 131 -12.001201 7 Li s - 33 -3.132391 2 H s 53 3.107516 4 H s - 15 -2.809888 1 Li px 17 2.818454 1 Li pz - 75 -1.971933 5 Li py 133 1.933192 7 Li py - 130 1.526607 7 Li pz 70 -1.515760 5 Li px + 73 12.050915 5 Li s 131 -11.851186 7 Li s + 33 -3.122662 2 H s 53 3.097987 4 H s + 15 -2.790378 1 Li px 17 2.798751 1 Li pz + 75 -1.951360 5 Li py 133 1.912750 7 Li py + 130 1.521252 7 Li pz 70 -1.510651 5 Li px - Vector 44 Occ=0.000000D+00 E= 4.749752D-03 - MO Center= -4.8D-01, -8.8D-01, -4.7D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 4.790022D-03 + MO Center= -4.9D-01, -8.8D-01, -4.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.303958 5 Li s 131 -5.983842 7 Li s - 33 -3.064474 2 H s 53 3.075103 4 H s - 105 1.620327 6 Li pz 103 -1.568772 6 Li px - 72 1.114100 5 Li pz 128 -1.094165 7 Li px - 13 1.076039 1 Li pz 11 -1.062494 1 Li px + 73 6.255562 5 Li s 131 -5.949587 7 Li s + 33 -3.068353 2 H s 53 3.077997 4 H s + 105 1.614342 6 Li pz 103 -1.564318 6 Li px + 72 1.112406 5 Li pz 128 -1.093161 7 Li px + 13 1.074566 1 Li pz 11 -1.060410 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.540219D-03 - MO Center= 1.1D-01, 5.0D-01, 1.2D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 6.724080D-03 + MO Center= 1.1D-01, 5.4D-01, 1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.932918 1 Li s 131 -9.754933 7 Li s - 73 -9.648543 5 Li s 102 6.032635 6 Li s - 75 1.972506 5 Li py 133 1.975310 7 Li py - 10 1.893333 1 Li s 69 -1.847222 5 Li s - 127 -1.836253 7 Li s 134 1.784042 7 Li pz + 14 14.217805 1 Li s 131 -9.974125 7 Li s + 73 -9.893140 5 Li s 102 6.220185 6 Li s + 75 2.011986 5 Li py 133 2.010464 7 Li py + 10 1.921314 1 Li s 69 -1.882574 5 Li s + 127 -1.871896 7 Li s 134 1.830656 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.441473D-02 - MO Center= 1.7D-01, -9.2D-01, 1.7D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.449559D-02 + MO Center= 1.7D-01, -9.3D-01, 1.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.797546 1 Li s 102 -5.597002 6 Li s - 98 -4.281534 6 Li s 11 2.987951 1 Li px - 13 2.956737 1 Li pz 127 -2.837048 7 Li s - 69 -2.785005 5 Li s 131 2.270608 7 Li s - 73 2.138872 5 Li s 99 2.018413 6 Li px + 10 6.817407 1 Li s 102 -5.626701 6 Li s + 98 -4.326257 6 Li s 11 2.992600 1 Li px + 13 2.961289 1 Li pz 127 -2.808094 7 Li s + 69 -2.755797 5 Li s 131 2.318361 7 Li s + 73 2.185899 5 Li s 99 2.029236 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.732896D-02 + Vector 47 Occ=0.000000D+00 E= 1.735969D-02 MO Center= -2.2D-01, -8.0D-01, -1.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.578648 1 Li s 69 -5.475945 5 Li s - 127 -5.420245 7 Li s 102 5.224722 6 Li s - 98 4.665488 6 Li s 73 -4.480963 5 Li s - 10 -4.389858 1 Li s 131 -4.269933 7 Li s - 53 2.156735 4 H s 99 -2.133409 6 Li px + 14 5.571154 1 Li s 69 -5.478919 5 Li s + 127 -5.427573 7 Li s 102 5.166828 6 Li s + 98 4.646194 6 Li s 73 -4.450177 5 Li s + 10 -4.374539 1 Li s 131 -4.233751 7 Li s + 53 2.162047 4 H s 99 -2.126782 6 Li px - Vector 48 Occ=0.000000D+00 E= 1.856345D-02 - MO Center= -1.2D-01, 6.4D-01, -1.1D-01, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.869651D-02 + MO Center= -1.2D-01, 6.3D-01, -1.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.863184 7 Li s 69 2.771530 5 Li s - 73 -2.191749 5 Li s 131 2.013006 7 Li s - 72 1.257206 5 Li pz 128 -1.245586 7 Li px - 130 1.178193 7 Li pz 70 -1.140249 5 Li px - 125 0.954213 7 Li py 67 -0.944606 5 Li py + 127 -2.859507 7 Li s 69 2.775408 5 Li s + 73 -2.194393 5 Li s 131 2.021548 7 Li s + 72 1.261084 5 Li pz 128 -1.248107 7 Li px + 130 1.179910 7 Li pz 70 -1.142856 5 Li px + 125 0.950905 7 Li py 67 -0.941629 5 Li py - Vector 49 Occ=0.000000D+00 E= 2.848816D-02 + Vector 49 Occ=0.000000D+00 E= 2.856732D-02 MO Center= 3.9D-01, -8.1D-01, 3.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.462760 7 Li s 73 21.037372 5 Li s - 69 -3.871531 5 Li s 103 -3.836428 6 Li px - 105 3.850311 6 Li pz 127 3.784013 7 Li s - 133 3.365849 7 Li py 75 -3.342773 5 Li py - 76 3.201073 5 Li pz 132 -3.208385 7 Li px + 131 -21.580327 7 Li s 73 21.137400 5 Li s + 69 -3.860498 5 Li s 103 -3.854076 6 Li px + 105 3.866522 6 Li pz 127 3.773876 7 Li s + 133 3.386706 7 Li py 75 -3.361747 5 Li py + 76 3.215272 5 Li pz 132 -3.224108 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.985932D-02 - MO Center= -6.5D-02, -1.8D+00, -1.1D-01, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.989785D-02 + MO Center= -5.8D-02, -1.8D+00, -1.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.562599 1 Li s 73 -15.375079 5 Li s - 131 -14.863264 7 Li s 102 12.953248 6 Li s - 98 -9.609682 6 Li s 33 5.574119 2 H s - 53 5.596094 4 H s 10 -4.091127 1 Li s - 16 2.889116 1 Li py 104 2.395788 6 Li py + 14 18.618975 1 Li s 73 -15.455619 5 Li s + 131 -14.915423 7 Li s 102 13.028527 6 Li s + 98 -9.631737 6 Li s 33 5.572666 2 H s + 53 5.597647 4 H s 10 -4.050884 1 Li s + 16 2.896633 1 Li py 104 2.408582 6 Li py - Vector 51 Occ=0.000000D+00 E= 3.350812D-02 - MO Center= -8.3D-02, 7.3D-01, -4.0D-02, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.354097D-02 + MO Center= -8.8D-02, 7.4D-01, -4.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.812743 1 Li s 14 -9.506609 1 Li s - 98 -7.358209 6 Li s 43 -4.164706 3 H s - 150 4.052381 8 H s 102 3.857228 6 Li s - 73 2.991511 5 Li s 131 2.793794 7 Li s - 12 1.902555 1 Li py 100 -1.773931 6 Li py + 10 9.796644 1 Li s 14 -9.689351 1 Li s + 98 -7.290271 6 Li s 43 -4.202023 3 H s + 150 4.083247 8 H s 102 3.785462 6 Li s + 73 3.115303 5 Li s 131 2.912210 7 Li s + 12 1.884761 1 Li py 100 -1.758186 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.637091D-02 + Vector 52 Occ=0.000000D+00 E= 3.638951D-02 MO Center= 1.1D-01, 1.9D-01, 1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.841667 1 Li s 43 3.886243 3 H s - 150 -3.729494 8 H s 73 -3.100110 5 Li s - 131 -3.058133 7 Li s 104 2.182800 6 Li py - 98 -1.482476 6 Li s 149 1.483857 8 H s - 15 1.460941 1 Li px 42 -1.447493 3 H s + 14 5.697444 1 Li s 43 3.850613 3 H s + 150 -3.693905 8 H s 73 -3.089166 5 Li s + 131 -3.048803 7 Li s 104 2.201742 6 Li py + 98 -1.555507 6 Li s 149 1.472846 8 H s + 100 -1.462798 6 Li py 15 1.450674 1 Li px - Vector 53 Occ=0.000000D+00 E= 4.051911D-02 - MO Center= -2.0D-01, -4.0D-01, -2.6D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.057840D-02 + MO Center= -1.9D-01, -3.9D-01, -2.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.207781 5 Li s 131 -5.208498 7 Li s - 17 2.948367 1 Li pz 15 -2.873774 1 Li px - 74 -2.286458 5 Li px 134 2.240757 7 Li pz - 11 1.820679 1 Li px 13 -1.812974 1 Li pz - 101 1.669330 6 Li pz 99 -1.644078 6 Li px + 73 5.207997 5 Li s 131 -5.205209 7 Li s + 17 2.954952 1 Li pz 15 -2.880498 1 Li px + 74 -2.294287 5 Li px 134 2.247386 7 Li pz + 11 1.819730 1 Li px 13 -1.812027 1 Li pz + 101 1.671385 6 Li pz 99 -1.646467 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.733618D-02 + Vector 54 Occ=0.000000D+00 E= 4.737457D-02 MO Center= -2.9D-01, -1.1D+00, -2.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.701239 6 Li s 14 27.459082 1 Li s - 98 7.485581 6 Li s 103 4.769119 6 Li px - 105 4.700513 6 Li pz 15 4.589068 1 Li px - 17 4.530711 1 Li pz 10 -3.979750 1 Li s - 150 3.011500 8 H s 43 -2.436315 3 H s + 102 -29.841838 6 Li s 14 27.551161 1 Li s + 98 7.498692 6 Li s 103 4.790694 6 Li px + 105 4.722183 6 Li pz 15 4.603428 1 Li px + 17 4.545445 1 Li pz 10 -4.001355 1 Li s + 150 3.002017 8 H s 43 -2.430573 3 H s - Vector 55 Occ=0.000000D+00 E= 4.757147D-02 - MO Center= -2.9D-01, -1.5D+00, -2.9D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 4.761614D-02 + MO Center= -2.9D-01, -1.5D+00, -3.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.270811 5 Li s 131 -4.285716 7 Li s - 127 -2.373705 7 Li s 69 2.248951 5 Li s - 13 2.227479 1 Li pz 11 -2.185578 1 Li px - 101 1.624518 6 Li pz 99 -1.610639 6 Li px - 76 1.494605 5 Li pz 132 -1.467674 7 Li px + 73 4.258361 5 Li s 131 -4.271529 7 Li s + 127 -2.395235 7 Li s 69 2.269855 5 Li s + 13 2.229398 1 Li pz 11 -2.188121 1 Li px + 101 1.622546 6 Li pz 99 -1.609643 6 Li px + 76 1.498881 5 Li pz 132 -1.470940 7 Li px - Vector 56 Occ=0.000000D+00 E= 5.283941D-02 - MO Center= -1.3D-01, -3.8D-01, -9.3D-02, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 5.287725D-02 + MO Center= -1.4D-01, -3.9D-01, -9.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.533311 1 Li s 127 9.511756 7 Li s - 69 9.413509 5 Li s 10 -8.610198 1 Li s - 33 -5.549090 2 H s 53 -5.413710 4 H s - 102 -4.024965 6 Li s 131 -2.978573 7 Li s - 130 -2.855660 7 Li pz 70 -2.791853 5 Li px + 14 9.637988 1 Li s 127 9.519573 7 Li s + 69 9.421618 5 Li s 10 -8.615634 1 Li s + 33 -5.555359 2 H s 53 -5.419969 4 H s + 102 -3.958237 6 Li s 131 -3.062626 7 Li s + 130 -2.857366 7 Li pz 70 -2.793698 5 Li px - Vector 57 Occ=0.000000D+00 E= 5.963352D-02 - MO Center= 6.3D-02, 2.8D-01, 2.8D-02, r^2= 2.8D+01 + Vector 57 Occ=0.000000D+00 E= 5.975759D-02 + MO Center= 6.3D-02, 2.9D-01, 2.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.049828 5 Li s 131 -11.525207 7 Li s - 69 -6.081492 5 Li s 127 5.915902 7 Li s - 53 5.649431 4 H s 33 -5.089273 2 H s - 74 -2.215283 5 Li px 134 2.158427 7 Li pz - 75 -2.014739 5 Li py 71 1.934475 5 Li py + 73 12.240438 5 Li s 131 -11.689530 7 Li s + 69 -6.082682 5 Li s 127 5.919237 7 Li s + 53 5.660521 4 H s 33 -5.079100 2 H s + 74 -2.250346 5 Li px 134 2.190218 7 Li pz + 75 -2.042721 5 Li py 76 1.963355 5 Li pz - Vector 58 Occ=0.000000D+00 E= 6.218767D-02 - MO Center= -7.3D-03, -1.4D+00, -1.6D-02, r^2= 1.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.219578D-02 + MO Center= -6.5D-03, -1.4D+00, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -6.146237 2 H s 14 5.739266 1 Li s - 53 -5.697903 4 H s 131 -5.255379 7 Li s - 73 -4.469259 5 Li s 102 4.339093 6 Li s - 98 2.618058 6 Li s 10 2.518719 1 Li s - 100 1.264415 6 Li py 11 1.218584 1 Li px + 33 -6.136444 2 H s 14 5.741975 1 Li s + 53 -5.666709 4 H s 131 -5.291527 7 Li s + 73 -4.446457 5 Li s 102 4.350500 6 Li s + 98 2.620795 6 Li s 10 2.531360 1 Li s + 100 1.269386 6 Li py 11 1.219638 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.178420D-02 + Vector 59 Occ=0.000000D+00 E= 7.180779D-02 MO Center= -2.4D-01, -5.1D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.226445 6 Li s 14 -20.551160 1 Li s - 10 -4.548702 1 Li s 103 -3.190230 6 Li px - 105 -3.136156 6 Li pz 98 2.836345 6 Li s - 15 -2.707719 1 Li px 17 -2.689147 1 Li pz - 11 -2.291489 1 Li px 104 2.272684 6 Li py + 102 23.306648 6 Li s 14 -20.626042 1 Li s + 10 -4.542688 1 Li s 103 -3.201552 6 Li px + 105 -3.147576 6 Li pz 98 2.830484 6 Li s + 15 -2.717902 1 Li px 17 -2.699499 1 Li pz + 11 -2.291351 1 Li px 104 2.279830 6 Li py - Vector 60 Occ=0.000000D+00 E= 8.025794D-02 + Vector 60 Occ=0.000000D+00 E= 8.027800D-02 MO Center= 1.2D-01, -6.2D-01, 1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.668185 1 Li s 73 -4.799349 5 Li s - 131 -4.808357 7 Li s 33 4.675824 2 H s - 53 4.689648 4 H s 98 -4.057924 6 Li s - 69 -1.725589 5 Li s 127 -1.706278 7 Li s - 15 1.536060 1 Li px 17 1.526236 1 Li pz + 14 9.665569 1 Li s 73 -4.809596 5 Li s + 131 -4.819111 7 Li s 33 4.679990 2 H s + 53 4.693852 4 H s 98 -4.058213 6 Li s + 69 -1.731560 5 Li s 127 -1.712211 7 Li s + 15 1.535216 1 Li px 17 1.525592 1 Li pz - Vector 61 Occ=0.000000D+00 E= 1.138116D-01 + Vector 61 Occ=0.000000D+00 E= 1.138332D-01 MO Center= -2.1D-01, -2.4D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.042725 5 Li s 127 2.047180 7 Li s - 10 -1.703920 1 Li s 102 -1.678648 6 Li s - 43 -1.522157 3 H s 14 1.289011 1 Li s - 32 0.933272 2 H s 52 0.936257 4 H s - 130 -0.836756 7 Li pz 65 -0.831154 5 Li s + 69 2.048963 5 Li s 127 2.053341 7 Li s + 10 -1.706434 1 Li s 102 -1.685557 6 Li s + 43 -1.524004 3 H s 14 1.308511 1 Li s + 32 0.933440 2 H s 52 0.936486 4 H s + 130 -0.838352 7 Li pz 65 -0.831288 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.195147D-01 + Vector 62 Occ=0.000000D+00 E= 1.195276D-01 MO Center= 1.4D-01, -3.9D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.552235 8 H s 43 -1.005105 3 H s - 127 -0.936872 7 Li s 69 -0.916523 5 Li s - 94 0.572453 6 Li s 27 0.506677 1 Li dyy - 142 -0.508623 7 Li dxy 87 -0.502365 5 Li dyz - 7 0.499730 1 Li px 9 0.495851 1 Li pz + 150 1.552678 8 H s 43 -1.004473 3 H s + 127 -0.942369 7 Li s 69 -0.922057 5 Li s + 94 0.571956 6 Li s 27 0.506549 1 Li dyy + 142 -0.508578 7 Li dxy 87 -0.502311 5 Li dyz + 7 0.499789 1 Li px 9 0.495899 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.209267D-01 - MO Center= -1.0D-01, 9.0D-02, -7.5D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.209276D-01 + MO Center= -1.0D-01, 9.1D-02, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.550887 5 Li dxy 145 -0.553444 7 Li dyz - 141 -0.460381 7 Li dxx 88 0.457361 5 Li dzz - 142 -0.448366 7 Li dxy 53 0.446009 4 H s - 83 -0.447018 5 Li dxx 146 0.444297 7 Li dzz - 33 -0.431883 2 H s 87 0.424254 5 Li dyz + 84 0.550854 5 Li dxy 145 -0.553430 7 Li dyz + 141 -0.460440 7 Li dxx 88 0.457398 5 Li dzz + 83 -0.446972 5 Li dxx 142 -0.448693 7 Li dxy + 53 0.444742 4 H s 146 0.444231 7 Li dzz + 33 -0.430625 2 H s 87 0.424553 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.458582D-01 - MO Center= 7.2D-02, -4.1D-05, 7.6D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.458515D-01 + MO Center= 7.2D-02, 3.8D-04, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.280428 2 H s 53 -3.251110 4 H s - 87 0.635123 5 Li dyz 142 -0.630603 7 Li dxy - 85 -0.614591 5 Li dxz 144 -0.616073 7 Li dyy - 86 0.610078 5 Li dyy 143 0.607917 7 Li dxz - 97 -0.562442 6 Li pz 95 0.555851 6 Li px + 33 3.278281 2 H s 53 -3.248795 4 H s + 87 0.634851 5 Li dyz 142 -0.630324 7 Li dxy + 85 -0.614682 5 Li dxz 144 -0.616030 7 Li dyy + 86 0.610029 5 Li dyy 143 0.608013 7 Li dxz + 97 -0.562217 6 Li pz 95 0.555599 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.572468D-01 + Vector 65 Occ=0.000000D+00 E= 1.572616D-01 MO Center= -2.4D-01, -5.6D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -0.877712 5 Li dxy 145 0.866248 7 Li dyz - 33 0.825273 2 H s 53 -0.807152 4 H s - 131 -0.675853 7 Li s 73 0.672206 5 Li s - 9 -0.625856 1 Li pz 7 0.621489 1 Li px - 69 -0.536685 5 Li s 28 0.521629 1 Li dyz + 84 -0.877460 5 Li dxy 145 0.865980 7 Li dyz + 33 0.821831 2 H s 53 -0.803602 4 H s + 73 0.679392 5 Li s 131 -0.682737 7 Li s + 9 -0.625556 1 Li pz 7 0.621218 1 Li px + 69 -0.537731 5 Li s 28 0.521832 1 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.723676D-01 + Vector 66 Occ=0.000000D+00 E= 1.723650D-01 MO Center= -6.4D-03, -7.2D-01, -1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.897024 1 Li s 69 -2.540284 5 Li s - 127 -2.547582 7 Li s 33 1.852187 2 H s - 53 1.828332 4 H s 98 1.651437 6 Li s - 12 1.301577 1 Li py 14 1.152794 1 Li s - 100 1.099809 6 Li py 32 -1.072292 2 H s + 10 2.899811 1 Li s 69 -2.539744 5 Li s + 127 -2.547194 7 Li s 33 1.848353 2 H s + 53 1.824253 4 H s 98 1.655746 6 Li s + 12 1.302034 1 Li py 14 1.156230 1 Li s + 100 1.100471 6 Li py 32 -1.073482 2 H s - Vector 67 Occ=0.000000D+00 E= 1.918525D-01 - MO Center= 2.2D-04, -2.1D-02, 2.4D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.918395D-01 + MO Center= 1.8D-03, -2.5D-02, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.927537 5 Li s 131 -1.897443 7 Li s - 144 0.739870 7 Li dyy 86 -0.735231 5 Li dyy - 145 0.668326 7 Li dyz 142 -0.659162 7 Li dxy - 32 -0.655820 2 H s 87 0.657193 5 Li dyz - 52 0.649578 4 H s 84 -0.640108 5 Li dxy + 73 1.921882 5 Li s 131 -1.891740 7 Li s + 144 0.738309 7 Li dyy 86 -0.733645 5 Li dyy + 145 0.669273 7 Li dyz 142 -0.660147 7 Li dxy + 32 -0.656860 2 H s 87 0.658213 5 Li dyz + 52 0.650611 4 H s 84 -0.641039 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.962336D-01 + Vector 68 Occ=0.000000D+00 E= 1.962371D-01 MO Center= 3.0D-01, -4.7D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.829534 4 H s 33 2.786267 2 H s - 73 -1.571520 5 Li s 131 1.564758 7 Li s - 143 -1.050312 7 Li dxz 85 1.043494 5 Li dxz - 127 0.988629 7 Li s 69 -0.925417 5 Li s - 130 -0.857290 7 Li pz 70 0.829126 5 Li px + 53 -2.825296 4 H s 33 2.782556 2 H s + 73 -1.567126 5 Li s 131 1.560064 7 Li s + 143 -1.051875 7 Li dxz 85 1.045058 5 Li dxz + 127 0.992341 7 Li s 69 -0.929181 5 Li s + 130 -0.859723 7 Li pz 70 0.831538 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.057468D-01 - MO Center= -5.5D-01, -1.0D+00, -5.7D-01, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 2.057549D-01 + MO Center= -5.4D-01, -1.0D+00, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.518302 4 H s 33 -1.352170 2 H s - 131 -1.060651 7 Li s 73 0.988305 5 Li s - 24 -0.839455 1 Li dxx 29 0.840970 1 Li dzz - 28 -0.798468 1 Li dyz 25 0.759719 1 Li dxy - 112 -0.478509 6 Li dxx 117 0.461974 6 Li dzz + 53 1.516497 4 H s 33 -1.349933 2 H s + 131 -1.059087 7 Li s 73 0.986819 5 Li s + 24 -0.839272 1 Li dxx 29 0.840806 1 Li dzz + 28 -0.798012 1 Li dyz 25 0.759320 1 Li dxy + 112 -0.479148 6 Li dxx 117 0.462590 6 Li dzz - Vector 70 Occ=0.000000D+00 E= 2.090689D-01 - MO Center= 2.0D-01, -7.4D-01, 2.0D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.090828D-01 + MO Center= 2.0D-01, -7.4D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.677269 6 Li s 33 2.344410 2 H s - 53 2.164621 4 H s 69 -1.415163 5 Li s - 127 -1.409697 7 Li s 26 1.046186 1 Li dxz - 73 -1.039940 5 Li s 94 -1.037333 6 Li s - 95 0.926855 6 Li px 131 -0.925489 7 Li s + 102 2.667340 6 Li s 33 2.347795 2 H s + 53 2.167410 4 H s 69 -1.421627 5 Li s + 127 -1.416146 7 Li s 26 1.048673 1 Li dxz + 73 -1.035808 5 Li s 94 -1.035964 6 Li s + 95 0.924919 6 Li px 131 -0.921173 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.126304D-01 - MO Center= -4.0D-01, -8.4D-01, -3.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.126412D-01 + MO Center= -4.0D-01, -8.3D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.747807 1 Li s 33 1.393110 2 H s - 102 -1.384886 6 Li s 53 1.339022 4 H s - 127 -1.209460 7 Li s 69 -1.193178 5 Li s - 10 1.157048 1 Li s 114 1.040222 6 Li dxz - 27 -0.913651 1 Li dyy 6 -0.854267 1 Li s + 14 1.749057 1 Li s 102 -1.407885 6 Li s + 33 1.376751 2 H s 53 1.322939 4 H s + 127 -1.201973 7 Li s 69 -1.185655 5 Li s + 10 1.162842 1 Li s 114 1.037640 6 Li dxz + 27 -0.913318 1 Li dyy 6 -0.853900 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.275044D-01 + Vector 72 Occ=0.000000D+00 E= 2.275084D-01 MO Center= 2.2D-01, -6.8D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.241986 2 H s 53 5.214124 4 H s - 98 -4.835650 6 Li s 10 -4.157173 1 Li s - 102 3.686342 6 Li s 14 3.554619 1 Li s - 73 -3.357799 5 Li s 131 -3.346659 7 Li s - 32 2.671437 2 H s 52 2.674895 4 H s + 33 5.240740 2 H s 53 5.212590 4 H s + 98 -4.833436 6 Li s 10 -4.155839 1 Li s + 102 3.694393 6 Li s 14 3.560912 1 Li s + 73 -3.365113 5 Li s 131 -3.353504 7 Li s + 32 2.672064 2 H s 52 2.675501 4 H s - Vector 73 Occ=0.000000D+00 E= 2.353823D-01 + Vector 73 Occ=0.000000D+00 E= 2.353968D-01 MO Center= -8.8D-02, -7.7D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.902918 1 Li s 10 -2.327044 1 Li s - 73 -1.002139 5 Li s 131 -0.993856 7 Li s - 6 -0.900900 1 Li s 142 0.872892 7 Li dxy - 7 -0.863713 1 Li px 84 0.866488 5 Li dxy - 87 0.861246 5 Li dyz 9 -0.849144 1 Li pz + 14 2.907037 1 Li s 10 -2.323925 1 Li s + 73 -1.003348 5 Li s 131 -0.994885 7 Li s + 6 -0.900608 1 Li s 142 0.872883 7 Li dxy + 7 -0.863512 1 Li px 84 0.866621 5 Li dxy + 87 0.861242 5 Li dyz 9 -0.848936 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.571112D-01 - MO Center= -1.8D-01, -4.7D-01, -2.0D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.570962D-01 + MO Center= -1.8D-01, -4.8D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.332823 1 Li s 14 1.014057 1 Li s - 65 0.925063 5 Li s 123 0.899180 7 Li s - 52 -0.894247 4 H s 127 -0.891592 7 Li s - 32 -0.867684 2 H s 69 -0.863863 5 Li s - 12 0.782374 1 Li py 26 0.737077 1 Li dxz + 10 1.328887 1 Li s 14 1.012934 1 Li s + 65 0.925361 5 Li s 123 0.899391 7 Li s + 52 -0.894356 4 H s 127 -0.888563 7 Li s + 32 -0.867687 2 H s 69 -0.860771 5 Li s + 12 0.781500 1 Li py 26 0.737170 1 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.802128D-01 - MO Center= 1.6D-01, -4.4D-01, 1.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.802252D-01 + MO Center= 1.6D-01, -4.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.195042 5 Li s 131 4.183105 7 Li s - 69 3.890935 5 Li s 127 -3.895326 7 Li s - 32 2.284892 2 H s 52 -2.242706 4 H s - 123 -1.943910 7 Li s 65 1.918245 5 Li s - 33 1.836714 2 H s 53 -1.816058 4 H s + 73 -4.208209 5 Li s 131 4.196274 7 Li s + 69 3.891831 5 Li s 127 -3.896527 7 Li s + 32 2.287853 2 H s 52 -2.245147 4 H s + 123 -1.945390 7 Li s 65 1.919414 5 Li s + 33 1.836921 2 H s 53 -1.816049 4 H s - Vector 76 Occ=0.000000D+00 E= 2.869281D-01 - MO Center= 6.1D-02, -6.9D-01, 8.5D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.869479D-01 + MO Center= 6.0D-02, -6.9D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.883968 6 Li s 10 5.733296 1 Li s - 113 1.406398 6 Li dxy 99 1.338282 6 Li px - 116 1.341045 6 Li dyz 101 1.286257 6 Li pz - 11 1.250702 1 Li px 13 1.223862 1 Li pz - 100 -1.206731 6 Li py 7 1.156503 1 Li px + 98 -5.886167 6 Li s 10 5.734428 1 Li s + 113 1.406563 6 Li dxy 99 1.338170 6 Li px + 116 1.341138 6 Li dyz 101 1.286128 6 Li pz + 11 1.250451 1 Li px 13 1.223600 1 Li pz + 100 -1.206916 6 Li py 7 1.157004 1 Li px - Vector 77 Occ=0.000000D+00 E= 2.965337D-01 - MO Center= -1.5D-01, -1.0D-01, -1.6D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 2.965157D-01 + MO Center= -1.5D-01, -1.1D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.660384 5 Li s 127 3.632432 7 Li s - 52 -3.529835 4 H s 32 -3.488828 2 H s - 14 3.386538 1 Li s 10 -3.296383 1 Li s - 73 -2.537491 5 Li s 131 -2.483563 7 Li s - 65 2.284693 5 Li s 123 2.254737 7 Li s + 69 3.662863 5 Li s 127 3.634434 7 Li s + 52 -3.528156 4 H s 32 -3.486740 2 H s + 14 3.399719 1 Li s 10 -3.299447 1 Li s + 73 -2.547739 5 Li s 131 -2.492572 7 Li s + 65 2.283267 5 Li s 123 2.253038 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.114859D-01 + Vector 78 Occ=0.000000D+00 E= 3.114973D-01 MO Center= 2.0D-01, -3.1D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.541504 5 Li s 131 -4.488463 7 Li s - 52 2.689280 4 H s 32 -2.662909 2 H s - 65 -1.852367 5 Li s 123 1.830691 7 Li s - 67 1.541641 5 Li py 125 -1.516629 7 Li py - 33 -1.406616 2 H s 53 1.400284 4 H s + 73 4.546989 5 Li s 131 -4.494174 7 Li s + 52 2.692641 4 H s 32 -2.666661 2 H s + 65 -1.852112 5 Li s 123 1.830783 7 Li s + 67 1.542638 5 Li py 125 -1.517865 7 Li py + 33 -1.406397 2 H s 53 1.399747 4 H s - Vector 79 Occ=0.000000D+00 E= 3.199484D-01 + Vector 79 Occ=0.000000D+00 E= 3.199638D-01 MO Center= -5.1D-01, -5.2D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.130249 7 Li s 73 2.978971 5 Li s - 32 -2.658028 2 H s 52 2.585885 4 H s - 123 1.267000 7 Li s 33 -1.245952 2 H s - 53 1.234683 4 H s 65 -1.173725 5 Li s - 24 -1.146135 1 Li dxx 29 1.132730 1 Li dzz + 131 -3.123714 7 Li s 73 2.971224 5 Li s + 32 -2.652191 2 H s 52 2.579900 4 H s + 123 1.263242 7 Li s 33 -1.241031 2 H s + 53 1.229702 4 H s 65 -1.169667 5 Li s + 24 -1.145721 1 Li dxx 29 1.132231 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.301905D-01 - MO Center= -1.7D-02, -4.3D-01, -4.2D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.302051D-01 + MO Center= -1.7D-02, -4.2D-01, -4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.162374 1 Li s 102 -4.380630 6 Li s - 98 3.120399 6 Li s 10 -2.690985 1 Li s - 26 -2.338417 1 Li dxz 114 2.251869 6 Li dxz - 73 -2.101534 5 Li s 131 -1.994590 7 Li s - 7 -1.729223 1 Li px 9 -1.722860 1 Li pz + 14 8.182332 1 Li s 102 -4.362999 6 Li s + 98 3.117463 6 Li s 10 -2.680700 1 Li s + 26 -2.333107 1 Li dxz 114 2.247060 6 Li dxz + 73 -2.121593 5 Li s 131 -2.013988 7 Li s + 7 -1.727381 1 Li px 9 -1.721143 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.364354D-01 - MO Center= 6.5D-02, 1.4D+00, 7.2D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.364076D-01 + MO Center= 6.5D-02, 1.4D+00, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.683187 6 Li s 73 -4.168133 5 Li s - 131 -4.159731 7 Li s 10 2.651418 1 Li s - 42 -1.676860 3 H s 43 1.546404 3 H s - 114 -1.381379 6 Li dxz 26 1.320800 1 Li dxz - 6 1.311389 1 Li s 149 -1.313534 8 H s + 102 6.713488 6 Li s 73 -4.167135 5 Li s + 131 -4.158133 7 Li s 10 2.663829 1 Li s + 42 -1.675182 3 H s 43 1.543997 3 H s + 114 -1.390330 6 Li dxz 26 1.331342 1 Li dxz + 6 1.314567 1 Li s 149 -1.310429 8 H s - Vector 82 Occ=0.000000D+00 E= 3.469013D-01 - MO Center= 2.8D-02, 1.4D+00, 5.5D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.468941D-01 + MO Center= 2.7D-02, 1.4D+00, 5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.116832 5 Li s 127 3.118620 7 Li s - 65 2.893576 5 Li s 123 2.894244 7 Li s - 14 -2.795758 1 Li s 98 -2.329119 6 Li s - 73 1.870779 5 Li s 131 1.840091 7 Li s - 144 -1.490427 7 Li dyy 86 -1.460189 5 Li dyy + 69 3.117895 5 Li s 127 3.119697 7 Li s + 65 2.893588 5 Li s 123 2.894178 7 Li s + 14 -2.807483 1 Li s 98 -2.329568 6 Li s + 73 1.875867 5 Li s 131 1.845157 7 Li s + 144 -1.490302 7 Li dyy 86 -1.460110 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.607030D-01 - MO Center= 2.1D-01, 5.7D-02, 1.7D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.607084D-01 + MO Center= 2.1D-01, 5.8D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.338880 5 Li s 131 -5.330668 7 Li s - 33 2.484816 2 H s 32 2.453052 2 H s - 53 -2.450453 4 H s 52 -2.435122 4 H s - 86 1.803940 5 Li dyy 144 -1.791897 7 Li dyy - 65 -1.716613 5 Li s 123 1.687494 7 Li s + 73 5.343635 5 Li s 131 -5.335519 7 Li s + 33 2.481399 2 H s 32 2.453063 2 H s + 52 -2.434979 4 H s 53 -2.446598 4 H s + 86 1.804554 5 Li dyy 144 -1.792642 7 Li dyy + 65 -1.717477 5 Li s 123 1.688418 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.746090D-01 - MO Center= -1.5D-01, 5.6D-01, -5.7D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.746538D-01 + MO Center= -1.5D-01, 5.6D-01, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.621146 1 Li s 102 -2.241611 6 Li s - 131 -1.281730 7 Li s 73 -1.113628 5 Li s - 32 -0.889499 2 H s 52 -0.876737 4 H s - 126 -0.747290 7 Li pz 66 -0.721218 5 Li px - 69 -0.701703 5 Li s 6 -0.665222 1 Li s + 14 4.636843 1 Li s 102 -2.265143 6 Li s + 131 -1.278288 7 Li s 73 -1.109129 5 Li s + 32 -0.885480 2 H s 52 -0.872515 4 H s + 126 -0.746875 7 Li pz 66 -0.720774 5 Li px + 69 -0.699926 5 Li s 6 -0.667859 1 Li s - Vector 85 Occ=0.000000D+00 E= 3.829931D-01 - MO Center= -4.9D-01, -8.7D-01, -4.5D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.829979D-01 + MO Center= -4.9D-01, -8.7D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.859218 1 Li s 102 -12.683279 6 Li s - 7 -1.906815 1 Li px 9 -1.889728 1 Li pz - 15 1.830708 1 Li px 103 1.782657 6 Li px - 17 1.750907 1 Li pz 105 1.701755 6 Li pz - 95 -1.631162 6 Li px 97 -1.622984 6 Li pz + 14 13.865279 1 Li s 102 -12.693857 6 Li s + 7 -1.906176 1 Li px 9 -1.889112 1 Li pz + 15 1.831783 1 Li px 103 1.783980 6 Li px + 17 1.751233 1 Li pz 105 1.702437 6 Li pz + 95 -1.631660 6 Li px 97 -1.623552 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.840822D-01 - MO Center= -6.8D-03, -1.2D-01, -1.3D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.840821D-01 + MO Center= -5.9D-03, -1.2D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.907205 5 Li s 131 -5.876582 7 Li s - 65 -1.903861 5 Li s 123 1.887074 7 Li s - 127 1.621438 7 Li s 69 -1.593178 5 Li s - 52 1.490268 4 H s 32 -1.409668 2 H s - 75 -1.076076 5 Li py 133 1.058069 7 Li py + 73 5.915251 5 Li s 131 -5.884519 7 Li s + 65 -1.902757 5 Li s 123 1.885688 7 Li s + 127 1.621050 7 Li s 69 -1.592605 5 Li s + 52 1.487193 4 H s 32 -1.406240 2 H s + 75 -1.077722 5 Li py 133 1.059605 7 Li py - Vector 87 Occ=0.000000D+00 E= 3.941705D-01 - MO Center= -2.2D-02, 1.5D-01, -1.8D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.941821D-01 + MO Center= -2.3D-02, 1.5D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.111003 4 H s 32 1.100329 2 H s - 124 -0.860718 7 Li px 68 0.850175 5 Li pz - 66 0.818179 5 Li px 126 -0.805834 7 Li pz - 65 0.763643 5 Li s 123 -0.760997 7 Li s - 9 -0.664608 1 Li pz 7 0.654759 1 Li px + 52 -1.112158 4 H s 32 1.101289 2 H s + 124 -0.861293 7 Li px 68 0.850804 5 Li pz + 66 0.818601 5 Li px 126 -0.806293 7 Li pz + 65 0.764374 5 Li s 123 -0.761694 7 Li s + 9 -0.665370 1 Li pz 7 0.655500 1 Li px - Vector 88 Occ=0.000000D+00 E= 4.006043D-01 + Vector 88 Occ=0.000000D+00 E= 4.006057D-01 MO Center= 6.9D-01, -1.2D+00, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.455785 6 Li s 94 -4.071322 6 Li s - 73 -3.352294 5 Li s 131 -3.296202 7 Li s - 98 -2.758522 6 Li s 6 -2.678769 1 Li s - 69 2.072120 5 Li s 127 2.055262 7 Li s - 115 2.013625 6 Li dyy 10 -1.921045 1 Li s + 102 6.450927 6 Li s 94 -4.070851 6 Li s + 73 -3.357676 5 Li s 131 -3.301438 7 Li s + 98 -2.758631 6 Li s 6 -2.682059 1 Li s + 69 2.073598 5 Li s 127 2.056701 7 Li s + 115 2.014251 6 Li dyy 10 -1.925330 1 Li s - Vector 89 Occ=0.000000D+00 E= 4.080401D-01 - MO Center= -4.7D-01, -1.1D+00, -4.8D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.080340D-01 + MO Center= -4.7D-01, -1.1D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.867552 1 Li s 6 -3.333883 1 Li s - 10 -2.753376 1 Li s 131 -2.667461 7 Li s - 73 -2.643117 5 Li s 52 -1.971500 4 H s - 32 -1.946392 2 H s 27 1.581667 1 Li dyy - 67 -1.485065 5 Li py 24 1.471970 1 Li dxx + 14 5.873767 1 Li s 6 -3.330105 1 Li s + 10 -2.751259 1 Li s 131 -2.670498 7 Li s + 73 -2.646344 5 Li s 52 -1.974938 4 H s + 32 -1.949960 2 H s 27 1.578368 1 Li dyy + 67 -1.486780 5 Li py 24 1.469498 1 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.179542D-01 + Vector 90 Occ=0.000000D+00 E= 4.179356D-01 MO Center= 4.3D-02, -9.2D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 2.812659 6 Li s 32 2.083213 2 H s - 102 -2.020991 6 Li s 14 -1.969034 1 Li s - 98 1.957959 6 Li s 73 1.940468 5 Li s - 131 1.760851 7 Li s 52 1.702343 4 H s - 112 -1.552860 6 Li dxx 117 -1.470716 6 Li dzz + 94 2.812954 6 Li s 32 2.080785 2 H s + 102 -2.024086 6 Li s 14 -1.959288 1 Li s + 98 1.960121 6 Li s 73 1.937577 5 Li s + 131 1.757494 7 Li s 52 1.700163 4 H s + 112 -1.551974 6 Li dxx 117 -1.469900 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.233106D-01 + Vector 91 Occ=0.000000D+00 E= 4.233119D-01 MO Center= -1.0D-01, -9.7D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.257052 4 H s 32 5.133202 2 H s - 131 -2.577670 7 Li s 73 2.366940 5 Li s - 97 -2.348785 6 Li pz 95 2.303680 6 Li px - 9 -1.924561 1 Li pz 7 1.894720 1 Li px - 117 1.251457 6 Li dzz 112 -1.117448 6 Li dxx + 52 -5.258261 4 H s 32 5.134732 2 H s + 131 -2.586948 7 Li s 73 2.376014 5 Li s + 97 -2.349650 6 Li pz 95 2.304599 6 Li px + 9 -1.925917 1 Li pz 7 1.895977 1 Li px + 117 1.251829 6 Li dzz 112 -1.117894 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.385292D-01 - MO Center= -5.4D-01, -8.1D-01, -5.3D-01, r^2= 9.6D+00 + Vector 92 Occ=0.000000D+00 E= 4.385260D-01 + MO Center= -5.4D-01, -8.1D-01, -5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.386711 1 Li s 52 1.815021 4 H s - 32 1.783472 2 H s 8 -1.769230 1 Li py - 73 -1.457756 5 Li s 131 -1.441425 7 Li s - 10 -1.184784 1 Li s 42 -1.183167 3 H s - 127 1.056785 7 Li s 69 1.047952 5 Li s + 14 3.377912 1 Li s 52 1.811871 4 H s + 32 1.780509 2 H s 8 -1.771033 1 Li py + 73 -1.454919 5 Li s 131 -1.438517 7 Li s + 42 -1.189584 3 H s 10 -1.179383 1 Li s + 127 1.054499 7 Li s 69 1.045654 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.452456D-01 - MO Center= 4.1D-01, -5.8D-01, 3.9D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.452080D-01 + MO Center= 4.1D-01, -5.7D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.636836 1 Li s 96 1.583124 6 Li py - 6 1.503846 1 Li s 73 1.447149 5 Li s - 131 1.395528 7 Li s 69 -1.371195 5 Li s - 127 -1.369962 7 Li s 149 1.367861 8 H s - 102 -1.239112 6 Li s 42 -1.142307 3 H s + 14 -1.655888 1 Li s 96 1.580250 6 Li py + 6 1.508891 1 Li s 73 1.454213 5 Li s + 131 1.401805 7 Li s 69 -1.376288 5 Li s + 127 -1.375035 7 Li s 149 1.369538 8 H s + 102 -1.233604 6 Li s 52 -1.152235 4 H s - Vector 94 Occ=0.000000D+00 E= 4.634798D-01 - MO Center= 8.5D-02, 4.1D-01, 9.6D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.634067D-01 + MO Center= 8.6D-02, 4.1D-01, 9.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.732695 6 Li s 14 -3.063296 1 Li s - 42 -2.618921 3 H s 149 2.552560 8 H s - 24 -2.143078 1 Li dxx 29 -2.106153 1 Li dzz - 43 2.090917 3 H s 150 -2.092027 8 H s - 7 -2.075281 1 Li px 9 -2.009671 1 Li pz + 102 3.752179 6 Li s 14 -3.077653 1 Li s + 42 -2.619192 3 H s 149 2.552607 8 H s + 24 -2.138872 1 Li dxx 29 -2.102231 1 Li dzz + 43 2.091832 3 H s 150 -2.092942 8 H s + 7 -2.071362 1 Li px 9 -2.006628 1 Li pz - Vector 95 Occ=0.000000D+00 E= 4.680212D-01 - MO Center= 3.2D-02, -8.2D-01, 2.0D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.680352D-01 + MO Center= 3.2D-02, -8.2D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.719219 2 H s 52 -2.642053 4 H s - 67 -2.175708 5 Li py 125 2.143728 7 Li py - 33 -1.966042 2 H s 53 1.920158 4 H s - 86 1.685263 5 Li dyy 144 -1.653331 7 Li dyy - 83 1.526386 5 Li dxx 146 -1.512250 7 Li dzz + 32 2.719148 2 H s 52 -2.641008 4 H s + 67 -2.175451 5 Li py 125 2.143271 7 Li py + 33 -1.969866 2 H s 53 1.922611 4 H s + 86 1.684781 5 Li dyy 144 -1.652774 7 Li dyy + 83 1.526069 5 Li dxx 146 -1.511640 7 Li dzz - Vector 96 Occ=0.000000D+00 E= 4.846706D-01 - MO Center= 3.3D-02, -1.0D+00, 6.4D-03, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.846308D-01 + MO Center= 3.3D-02, -1.0D+00, 6.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.600331 4 H s 33 4.532464 2 H s - 52 -3.414410 4 H s 32 -3.381486 2 H s - 69 -2.372504 5 Li s 127 -2.332120 7 Li s - 102 2.256468 6 Li s 98 -1.659114 6 Li s - 123 1.388631 7 Li s 65 1.362444 5 Li s + 53 4.602403 4 H s 33 4.534155 2 H s + 52 -3.412805 4 H s 32 -3.379977 2 H s + 69 -2.373866 5 Li s 127 -2.333299 7 Li s + 102 2.258815 6 Li s 98 -1.658625 6 Li s + 123 1.388159 7 Li s 65 1.361723 5 Li s - Vector 97 Occ=0.000000D+00 E= 4.963421D-01 + Vector 97 Occ=0.000000D+00 E= 4.963375D-01 MO Center= -1.4D-01, -1.2D+00, -1.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.456798 1 Li pz 7 2.398281 1 Li px - 97 1.473475 6 Li pz 95 -1.450663 6 Li px - 66 1.346861 5 Li px 126 -1.346242 7 Li pz - 28 -1.268313 1 Li dyz 25 1.251491 1 Li dxy - 29 -1.058097 1 Li dzz 84 -1.047087 5 Li dxy + 9 -2.456961 1 Li pz 7 2.398326 1 Li px + 97 1.474005 6 Li pz 95 -1.451231 6 Li px + 66 1.347296 5 Li px 126 -1.346747 7 Li pz + 28 -1.268631 1 Li dyz 25 1.251762 1 Li dxy + 29 -1.058118 1 Li dzz 84 -1.047587 5 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.292079D-01 - MO Center= -1.1D-02, 4.0D-01, 1.2D-02, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.291439D-01 + MO Center= -1.1D-02, 4.0D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.951124 1 Li s 102 -9.989232 6 Li s - 7 -3.054116 1 Li px 95 -3.063787 6 Li px - 9 -2.951607 1 Li pz 97 -2.942849 6 Li pz - 43 -2.753911 3 H s 112 2.731052 6 Li dxx - 24 -2.658134 1 Li dxx 117 2.662424 6 Li dzz + 14 9.957927 1 Li s 102 -9.995863 6 Li s + 7 -3.056513 1 Li px 95 -3.066213 6 Li px + 9 -2.954337 1 Li pz 97 -2.945843 6 Li pz + 43 -2.752026 3 H s 112 2.732883 6 Li dxx + 24 -2.660067 1 Li dxx 117 2.664577 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.324180D-01 + MO Center= -5.6D-02, -2.6D-01, -7.2D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.837763 5 Li s 131 -2.817810 7 Li s + 53 2.383557 4 H s 33 -2.364257 2 H s + 32 2.317581 2 H s 52 -2.264221 4 H s + 65 1.698190 5 Li s 123 -1.674393 7 Li s + 97 -1.191759 6 Li pz 69 -1.048336 5 Li s + + Vector 100 Occ=0.000000D+00 E= 6.012788D-01 + MO Center= 8.0D-02, 2.5D-02, 6.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.644087 2 H s 53 2.638269 4 H s + 94 2.476104 6 Li s 6 2.240495 1 Li s + 102 2.117421 6 Li s 98 -1.705368 6 Li s + 112 -1.476911 6 Li dxx 117 -1.468064 6 Li dzz + 131 -1.168413 7 Li s 73 -1.132355 5 Li s + + Vector 101 Occ=0.000000D+00 E= 6.162059D-01 + MO Center= 4.5D-02, 1.4D+00, 7.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.920883 7 Li s 65 1.886524 5 Li s + 73 1.836345 5 Li s 131 -1.791871 7 Li s + 88 -1.156239 5 Li dzz 141 1.155506 7 Li dxx + 68 -1.068155 5 Li pz 124 1.049441 7 Li px + 146 1.011772 7 Li dzz 83 -0.995434 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.401540D-01 + MO Center= -5.0D-02, 4.2D-01, -6.0D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.102154 1 Li s 6 2.472210 1 Li s + 73 -2.477098 5 Li s 131 -2.435688 7 Li s + 94 2.304981 6 Li s 8 -1.919230 1 Li py + 102 1.849516 6 Li s 27 -1.825840 1 Li dyy + 126 -1.741345 7 Li pz 66 -1.719402 5 Li px + + Vector 103 Occ=0.000000D+00 E= 7.529781D-01 + MO Center= -7.8D-02, -1.0D+00, -7.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.355761 2 H s 52 -3.301450 4 H s + 24 0.840331 1 Li dxx 29 -0.761610 1 Li dzz + 7 0.669597 1 Li px 9 -0.623894 1 Li pz + 117 0.622783 6 Li dzz 125 0.620138 7 Li py + 39 -0.599393 2 H pz 57 0.601187 4 H px + + Vector 104 Occ=0.000000D+00 E= 7.797103D-01 + MO Center= 1.1D-01, -9.6D-01, 7.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.856203 6 Li dxx 117 -0.848575 6 Li dzz + 24 0.789255 1 Li dxx 7 0.785067 1 Li px + 9 -0.750269 1 Li pz 29 -0.744895 1 Li dzz + 97 0.699238 6 Li pz 95 -0.669781 6 Li px + 37 -0.666424 2 H px 59 0.666502 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.925662D-01 + MO Center= 1.1D-02, -9.6D-01, 2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.643272 1 Li s 102 -3.060754 6 Li s + 94 2.019951 6 Li s 7 -1.394021 1 Li px + 9 -1.387623 1 Li pz 95 -1.129803 6 Li px + 97 -1.108921 6 Li pz 29 -0.816395 1 Li dzz + 6 -0.807842 1 Li s 24 -0.808114 1 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.340941D-01 + MO Center= 8.3D-02, 2.1D+00, 9.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.817780 3 H pz 156 0.816623 8 H pz + 47 0.778915 3 H px 154 -0.779730 8 H px + 9 -0.519382 1 Li pz 95 -0.472065 6 Li px + 7 0.464778 1 Li px 97 0.462322 6 Li pz + 126 -0.405084 7 Li pz 66 0.389343 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.387106D-01 + MO Center= 1.2D-01, 2.0D+00, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.962185 1 Li s 73 -1.183728 5 Li s + 131 -1.172141 7 Li s 7 -1.110307 1 Li px + 9 -1.074161 1 Li pz 149 -1.025539 8 H s + 123 -0.926118 7 Li s 65 -0.892767 5 Li s + 148 0.863062 8 H s 42 -0.784054 3 H s + + Vector 108 Occ=0.000000D+00 E= 8.533469D-01 + MO Center= 7.2D-02, 2.0D+00, 8.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.236287 6 Li s 10 1.099756 1 Li s + 73 -1.085248 5 Li s 48 1.077761 3 H py + 131 -1.082494 7 Li s 42 -1.047047 3 H s + 6 0.983362 1 Li s 32 -0.931431 2 H s + 52 -0.933305 4 H s 95 0.789164 6 Li px + + Vector 109 Occ=0.000000D+00 E= 8.737469D-01 + MO Center= -1.1D-01, -5.0D-01, 1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.463719 2 H s 52 2.957026 4 H s + 123 -1.791069 7 Li s 65 -1.409320 5 Li s + 33 -1.251123 2 H s 53 -1.100936 4 H s + 95 0.995836 6 Li px 97 0.977467 6 Li pz + 94 -0.954889 6 Li s 69 0.718644 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.805397D-01 + MO Center= 6.6D-02, -5.8D-01, -8.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.507053 4 H s 32 -3.053772 2 H s + 65 -2.721959 5 Li s 123 2.602893 7 Li s + 67 1.177428 5 Li py 125 -1.159218 7 Li py + 87 1.088545 5 Li dyz 53 -1.067163 4 H s + 142 -1.063430 7 Li dxy 145 0.919746 7 Li dyz + + Vector 111 Occ=0.000000D+00 E= 9.029010D-01 + MO Center= 3.9D-02, -5.4D-01, -6.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.606433 5 Li s 123 2.479023 7 Li s + 83 -0.838755 5 Li dxx 88 -0.803717 5 Li dzz + 146 -0.802661 7 Li dzz 141 -0.780765 7 Li dxx + 67 -0.728591 5 Li py 87 -0.716460 5 Li dyz + 33 -0.703075 2 H s 52 -0.683426 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.135665D+00 + MO Center= -5.0D-02, 1.3D-01, -4.6D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.895943 7 Li dxy 81 0.882703 5 Li dyz + 78 0.860677 5 Li dxy 139 -0.849653 7 Li dyz + 142 0.656700 7 Li dxy 87 -0.648435 5 Li dyz + 65 -0.560847 5 Li s 97 0.563537 6 Li pz + 95 -0.551807 6 Li px 123 0.542720 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.144075D+00 + MO Center= -2.5D-01, 2.3D-01, -1.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.997803 7 Li s 65 0.990618 5 Li s + 140 0.871803 7 Li dzz 77 -0.848480 5 Li dxx + 9 0.686388 1 Li pz 145 -0.686122 7 Li dyz + 7 -0.657508 1 Li px 84 0.647485 5 Li dxy + 127 -0.598936 7 Li s 69 0.595563 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.147103D+00 + MO Center= -8.5D-02, -8.2D-02, -1.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.694113 1 Li s 98 -1.606690 6 Li s + 78 0.982383 5 Li dxy 139 0.929220 7 Li dyz + 65 -0.904736 5 Li s 123 -0.795958 7 Li s + 136 0.740503 7 Li dxy 84 -0.710466 5 Li dxy + 81 0.704276 5 Li dyz 145 -0.648020 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.154572D+00 + MO Center= -3.4D-01, -2.5D-01, -3.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.540075 1 Li s 102 -1.644689 6 Li s + 33 -1.294807 2 H s 53 -1.271877 4 H s + 73 1.196132 5 Li s 131 1.188039 7 Li s + 98 0.865887 6 Li s 14 -0.823564 1 Li s + 127 -0.785736 7 Li s 69 -0.777077 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.161829D+00 + MO Center= -1.1D-01, 1.9D-01, -8.1D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.134537 5 Li s 123 -1.110177 7 Li s + 69 0.858908 5 Li s 135 0.857785 7 Li dxx + 82 -0.843100 5 Li dzz 127 -0.830700 7 Li s + 139 0.644639 7 Li dyz 78 -0.614341 5 Li dxy + 86 -0.597360 5 Li dyy 144 0.595926 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.169495D+00 + MO Center= -3.0D-01, 9.4D-02, 7.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.537489 7 Li s 65 2.455501 5 Li s + 33 1.333588 2 H s 53 -1.266206 4 H s + 137 -1.190080 7 Li dxz 73 -1.176870 5 Li s + 127 -1.153557 7 Li s 131 1.123043 7 Li s + 69 1.077490 5 Li s 79 1.052132 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.170989D+00 + MO Center= 5.7D-02, 3.2D-01, -2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.167665 5 Li dxz 137 1.035574 7 Li dxz + 85 -0.683835 5 Li dxz 69 0.659964 5 Li s + 143 -0.608389 7 Li dxz 65 0.597012 5 Li s + 127 0.536920 7 Li s 10 -0.498042 1 Li s + 81 -0.485755 5 Li dyz 136 -0.478461 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.177601D+00 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.012720 6 Li s 14 -1.466238 1 Li s + 53 -1.196924 4 H s 33 -1.165223 2 H s + 73 1.092700 5 Li s 131 1.096317 7 Li s + 102 -0.822568 6 Li s 10 0.636042 1 Li s + 82 0.601892 5 Li dzz 135 0.586959 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.200227D+00 + MO Center= -6.8D-01, -6.4D-01, -6.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.221419 2 H s 53 -1.114352 4 H s + 22 -0.997503 1 Li dyz 19 0.883479 1 Li dxy + 28 0.742912 1 Li dyz 131 0.684911 7 Li s + 123 -0.663911 7 Li s 73 -0.657780 5 Li s + 25 -0.642514 1 Li dxy 79 -0.641590 5 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.203754D+00 + MO Center= -6.6D-01, -1.2D+00, -6.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.636554 6 Li s 6 -1.909076 1 Li s + 98 1.774954 6 Li s 65 -1.401065 5 Li s + 123 -1.337798 7 Li s 69 -1.142690 5 Li s + 127 -1.101140 7 Li s 27 1.092303 1 Li dyy + 20 1.051758 1 Li dxz 115 -1.020636 6 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.210254D+00 + MO Center= 8.4D-01, -1.0D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.563471 5 Li s 65 1.542317 5 Li s + 6 -1.279589 1 Li s 53 -1.205609 4 H s + 110 -1.098465 6 Li dyz 123 1.099928 7 Li s + 10 -1.023887 1 Li s 116 0.899859 6 Li dyz + 94 0.812159 6 Li s 127 0.804086 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.210319D+00 + MO Center= 1.6D-01, -1.0D+00, 7.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.651741 7 Li s 127 1.636558 7 Li s + 6 -1.435023 1 Li s 65 1.278739 5 Li s + 33 -1.176434 2 H s 10 -1.141347 1 Li s + 107 -1.043322 6 Li dxy 69 0.981620 5 Li s + 94 0.927775 6 Li s 113 0.864798 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.224458D+00 + MO Center= 9.9D-02, -1.2D+00, 8.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.841318 1 Li s 10 1.709538 1 Li s + 98 -1.639884 6 Li s 14 -1.372527 1 Li s + 94 -1.367613 6 Li s 102 1.191072 6 Li s + 114 -1.131255 6 Li dxz 26 1.101742 1 Li dxz + 108 1.036516 6 Li dxz 148 -0.985617 8 H s + + Vector 125 Occ=0.000000D+00 E= 1.233288D+00 + MO Center= -2.0D-01, -7.7D-01, -2.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.846480 7 Li s 65 0.838894 5 Li s + 148 -0.743074 8 H s 41 0.721317 3 H s + 19 -0.667231 1 Li dxy 22 -0.650504 1 Li dyz + 6 -0.595269 1 Li s 108 -0.591585 6 Li dxz + 69 0.556487 5 Li s 127 0.549428 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.244045D+00 + MO Center= 3.0D-01, -7.1D-01, 2.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.965356 6 Li s 123 1.971614 7 Li s + 65 1.954040 5 Li s 32 1.307024 2 H s + 52 1.299915 4 H s 115 -1.007600 6 Li dyy + 112 -0.930668 6 Li dxx 117 -0.933418 6 Li dzz + 144 -0.893276 7 Li dyy 86 -0.882162 5 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.307250D+00 + MO Center= 4.3D-01, -7.2D-01, 4.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.108243 5 Li s 123 -2.999503 7 Li s + 83 -1.300014 5 Li dxx 146 1.275095 7 Li dzz + 88 -1.214751 5 Li dzz 86 -1.191634 5 Li dyy + 141 1.192900 7 Li dxx 144 1.154801 7 Li dyy + 110 0.835972 6 Li dyz 107 -0.831552 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.323838D+00 + MO Center= -1.0D-01, -1.1D+00, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.668858 7 Li s 65 2.552283 5 Li s + 20 1.314831 1 Li dxz 14 1.242562 1 Li s + 108 1.150727 6 Li dxz 10 -1.120917 1 Li s + 73 -1.034496 5 Li s 131 -1.035058 7 Li s + 98 -0.993900 6 Li s 127 0.906828 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.329484D+00 + MO Center= 8.1D-02, 2.2D+00, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.802516 3 H s 148 -5.822935 8 H s + 47 2.689252 3 H px 154 2.692395 8 H px + 49 2.647986 3 H pz 156 2.649132 8 H pz + 6 -2.107001 1 Li s 102 -1.767156 6 Li s + 14 1.740665 1 Li s 42 1.528091 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.330777D+00 + MO Center= -8.5D-01, -1.0D+00, -8.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.387787 7 Li s 65 1.356600 5 Li s + 148 0.862859 8 H s 41 -0.857004 3 H s + 18 -0.829787 1 Li dxx 23 0.755404 1 Li dzz + 19 -0.656471 1 Li dxy 53 -0.644647 4 H s + 22 0.637791 1 Li dyz 33 0.560267 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.362051D+00 + MO Center= 4.3D-01, -9.8D-01, 4.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.101642 7 Li s 65 -0.929916 5 Li s + 106 0.757912 6 Li dxx 111 -0.759202 6 Li dzz + 138 -0.628146 7 Li dyy 80 0.584763 5 Li dyy + 141 -0.562915 7 Li dxx 33 0.521973 2 H s + 146 -0.523341 7 Li dzz 131 0.496052 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.370684D+00 + MO Center= 7.4D-02, -5.6D-01, -1.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.760303 5 Li s 123 2.688313 7 Li s + 6 2.436316 1 Li s 94 1.356255 6 Li s + 88 -1.347979 5 Li dzz 83 -1.314493 5 Li dxx + 141 -1.299894 7 Li dxx 146 -1.287409 7 Li dzz + 80 -0.994477 5 Li dyy 138 -0.952028 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.494174D+00 + MO Center= -3.7D-01, -4.6D-01, -3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.050694 1 Li s 65 11.301311 5 Li s + 123 11.289259 7 Li s 94 6.811094 6 Li s + 24 -4.596762 1 Li dxx 29 -4.595789 1 Li dzz + 27 -4.518535 1 Li dyy 86 -3.784113 5 Li dyy + 144 -3.777992 7 Li dyy 88 -3.731067 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.538083D+00 + MO Center= -9.8D-02, 5.0D-01, -7.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.618012 7 Li s 65 16.516948 5 Li s + 144 5.537700 7 Li dyy 86 -5.509558 5 Li dyy + 141 5.493359 7 Li dxx 146 5.508006 7 Li dzz + 83 -5.464778 5 Li dxx 88 -5.464504 5 Li dzz + 119 2.850064 7 Li s 61 -2.832729 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.572241D+00 + MO Center= -8.3D-01, -7.4D-01, -8.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.421413 1 Li s 65 -9.992414 5 Li s + 123 -9.816780 7 Li s 24 -6.973782 1 Li dxx + 29 -6.967688 1 Li dzz 27 -6.718780 1 Li dyy + 83 3.661013 5 Li dxx 146 3.609270 7 Li dzz + 88 3.495633 5 Li dzz 141 3.428437 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.591685D+00 + MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 22.959705 6 Li s 112 -7.981514 6 Li dxx + 117 -7.971847 6 Li dzz 115 -7.681051 6 Li dyy + 123 -5.541359 7 Li s 65 -5.504823 5 Li s + 90 -3.987382 6 Li s 109 -3.941411 6 Li dyy + 106 -3.755179 6 Li dxx 111 -3.759214 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.260147D+00 + MO Center= 4.1D-01, 2.5D+00, 4.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.574580 1 Li s 148 3.416662 8 H s + 149 -2.164889 8 H s 147 -1.552155 8 H s + 73 -1.540909 5 Li s 131 -1.538902 7 Li s + 150 1.481056 8 H s 65 0.906305 5 Li s + 123 0.898154 7 Li s 6 -0.844560 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.265207D+00 + MO Center= -1.7D-01, 2.6D+00, -1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.109750 3 H s 102 3.571040 6 Li s + 42 -2.491629 3 H s 148 -2.439599 8 H s + 43 1.904382 3 H s 40 -1.555066 3 H s + 14 -1.241813 1 Li s 73 -1.217083 5 Li s + 131 -1.210919 7 Li s 149 1.114488 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.409457D+00 + MO Center= 4.6D-02, -1.2D+00, -4.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.180516 4 H s 32 3.094022 2 H s + 51 2.039266 4 H s 31 -1.969570 2 H s + 53 1.339010 4 H s 33 -1.258310 2 H s + 50 -1.184643 4 H s 30 1.143851 2 H s + 131 -0.576287 7 Li s 73 0.554617 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.416275D+00 + MO Center= -3.3D-02, -1.1D+00, 3.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.835042 2 H s 52 2.717452 4 H s + 33 -2.057414 2 H s 31 -2.042777 2 H s + 53 -2.014251 4 H s 51 -1.972603 4 H s + 30 1.191570 2 H s 50 1.151133 4 H s + 6 0.807059 1 Li s 94 0.765544 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.188818D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.657517 8 H s 41 0.650722 3 H s + 44 0.525067 3 H px 46 0.518505 3 H pz + 151 -0.511856 8 H px 153 -0.504509 8 H pz + 14 0.468842 1 Li s 42 -0.458176 3 H s + 73 -0.432672 5 Li s 131 -0.432459 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.413023D+00 + MO Center= 1.3D-01, 2.5D+00, 1.4D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.893432 5 Li s 123 -0.880796 7 Li s + 153 0.618768 8 H pz 151 -0.610100 8 H px + 46 0.603363 3 H pz 44 -0.595668 3 H px + 156 -0.354816 8 H pz 49 -0.349588 3 H pz + 154 0.349753 8 H px 47 0.345365 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.481941D+00 + MO Center= 1.3D-01, 2.5D+00, 1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.502850 5 Li s 123 1.502321 7 Li s + 152 0.871752 8 H py 45 0.835623 3 H py + 88 -0.734285 5 Li dzz 141 -0.726024 7 Li dxx + 146 -0.723450 7 Li dzz 83 -0.716996 5 Li dxx + 6 -0.710566 1 Li s 14 -0.654598 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.780952D+00 + MO Center= 6.3D-03, -8.9D-01, 5.9D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.370413 2 H s 52 -1.363941 4 H s + 65 0.714211 5 Li s 123 -0.706286 7 Li s + 35 -0.664090 2 H py 55 0.655594 4 H py + 38 0.500117 2 H py 58 -0.494744 4 H py + 56 0.431842 4 H pz 34 -0.423721 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.790629D+00 + MO Center= 1.1D-01, 2.2D+00, 1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.625896 3 H pz 44 0.617404 3 H px + 153 0.617429 8 H pz 151 -0.609333 8 H px + 49 0.471080 3 H pz 47 -0.465030 3 H px + 156 -0.465955 8 H pz 154 0.459790 8 H px + 32 -0.364299 2 H s 52 0.356242 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.796483D+00 + MO Center= 7.5D-02, 1.5D+00, 7.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.354109 6 Li s 45 -0.811653 3 H py + 152 0.732597 8 H py 10 0.649449 1 Li s + 48 0.616885 3 H py 6 -0.586679 1 Li s + 155 -0.553477 8 H py 98 -0.452652 6 Li s + 52 -0.425543 4 H s 115 -0.423146 6 Li dyy + + Vector 147 Occ=0.000000D+00 E= 3.824587D+00 + MO Center= 6.5D-02, -2.5D-01, 3.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.059549 5 Li s 123 -1.051495 7 Li s + 102 1.040622 6 Li s 52 1.007889 4 H s + 32 0.998447 2 H s 14 -0.684447 1 Li s + 55 -0.646719 4 H py 35 -0.641642 2 H py + 95 0.612184 6 Li px 97 0.608705 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.837278D+00 + MO Center= -9.5D-03, -1.1D+00, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.472643 1 Li s 6 -1.047005 1 Li s + 102 -1.024636 6 Li s 65 -0.880704 5 Li s + 123 -0.883123 7 Li s 32 0.827218 2 H s + 52 0.830357 4 H s 7 -0.690703 1 Li px + 9 -0.670606 1 Li pz 54 0.670278 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.866167D+00 + MO Center= -1.9D-02, -1.1D+00, 2.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.824305 2 H pz 54 -0.814616 4 H px + 39 -0.640050 2 H pz 57 0.632397 4 H px + 9 -0.431663 1 Li pz 7 0.410441 1 Li px + 34 0.346149 2 H px 56 -0.312671 4 H pz + 29 -0.272224 1 Li dzz 24 0.266612 1 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.910245D+00 + MO Center= 1.1D-02, -1.2D+00, -1.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.716331 4 H pz 34 0.711201 2 H px + 59 0.594936 4 H pz 37 -0.590198 2 H px + 55 0.577974 4 H py 35 -0.567716 2 H py + 58 -0.516326 4 H py 38 0.506637 2 H py + 73 -0.473877 5 Li s 131 0.475658 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.975411D+00 + MO Center= 1.2D-02, -1.2D+00, 1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.024275 6 Li s 6 0.796637 1 Li s + 56 0.644144 4 H pz 34 0.638815 2 H px + 59 -0.587891 4 H pz 37 -0.582741 2 H px + 36 -0.566444 2 H pz 54 -0.546946 4 H px + 39 0.517256 2 H pz 57 0.499967 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.321086D+00 + MO Center= -2.0D-01, 4.3D-01, 3.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.408572 7 Li s 65 3.215322 5 Li s + 118 1.187806 7 Li s 60 -1.116767 5 Li s + 119 -0.934463 7 Li s 61 0.877049 5 Li s + 141 0.878132 7 Li dxx 144 0.877636 7 Li dyy + 146 0.878002 7 Li dzz 73 0.838854 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.329130D+00 + MO Center= 3.1D-02, 3.4D-01, -1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.164004 5 Li s 123 2.963034 7 Li s + 60 -1.159285 5 Li s 118 -1.089059 7 Li s + 61 0.937843 5 Li s 6 -0.889487 1 Li s + 119 0.882348 7 Li s 86 -0.788373 5 Li dyy + 88 -0.766378 5 Li dzz 83 -0.755414 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.351930D+00 + MO Center= -1.8D-01, -1.3D+00, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.437847 1 Li s 94 -3.149821 6 Li s + 1 -1.183309 1 Li s 89 1.018382 6 Li s + 2 0.922917 1 Li s 27 -0.901313 1 Li dyy + 24 -0.889830 1 Li dxx 29 -0.891164 1 Li dzz + 14 0.831469 1 Li s 112 0.816476 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.398909D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.234191 6 Li s 6 2.756908 1 Li s + 89 -1.191968 6 Li s 1 -1.051207 1 Li s + 90 0.963917 6 Li s 112 -0.872290 6 Li dxx + 117 -0.872324 6 Li dzz 2 0.866007 1 Li s + 115 -0.832891 6 Li dyy 106 -0.774733 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.171841D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.437782 3 H s 148 -1.440703 8 H s + 102 -1.167046 6 Li s 14 1.116696 1 Li s + 47 0.951604 3 H px 154 0.952602 8 H px + 49 0.938714 3 H pz 156 0.939847 8 H pz + 42 0.921724 3 H s 149 -0.914597 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.788194D+00 + Vector 1 Occ=1.000000D+00 E=-1.788199D+00 MO Center= -1.9D+00, 4.3D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587046 7 Li s 119 0.437074 7 Li s + 118 0.587046 7 Li s 119 0.437073 7 Li s + 123 0.077952 7 Li s 144 -0.033789 7 Li dyy + 146 -0.033620 7 Li dzz 141 -0.033417 7 Li dxx + 73 0.032706 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.787814D+00 + Vector 2 Occ=1.000000D+00 E=-1.787819D+00 MO Center= 1.7D+00, 4.4D-01, -1.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587039 5 Li s 61 0.437069 5 Li s + 60 0.587039 5 Li s 61 0.437068 5 Li s + 65 0.077918 5 Li s 86 -0.033843 5 Li dyy + 83 -0.033584 5 Li dxx 88 -0.033467 5 Li dzz + 131 0.032670 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.759995D+00 + Vector 3 Occ=1.000000D+00 E=-1.760009D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587037 6 Li s 90 0.434570 6 Li s + 89 0.587038 6 Li s 90 0.434567 6 Li s + 94 0.099410 6 Li s 112 -0.042167 6 Li dxx + 117 -0.042130 6 Li dzz 115 -0.040523 6 Li dyy + 98 0.028310 6 Li s 102 -0.027980 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.757031D+00 + Vector 4 Occ=1.000000D+00 E=-1.757047D+00 MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587152 1 Li s 2 0.434051 1 Li s + 1 0.587152 1 Li s 2 0.434049 1 Li s + 6 0.101384 1 Li s 24 -0.043876 1 Li dxx + 29 -0.043856 1 Li dzz 27 -0.042115 1 Li dyy + 10 0.029972 1 Li s 14 -0.025441 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.993497D-01 + Vector 5 Occ=1.000000D+00 E=-3.993594D-01 MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246618 3 H s 148 0.243766 8 H s - 149 0.199074 8 H s 42 0.192705 3 H s - 40 0.180559 3 H s 147 0.180186 8 H s + 41 0.246619 3 H s 148 0.243767 8 H s + 149 0.199063 8 H s 42 0.192714 3 H s + 40 0.180551 3 H s 147 0.180178 8 H s + 14 -0.112294 1 Li s 73 0.097676 5 Li s + 131 0.097191 7 Li s 102 -0.075185 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.891360D-01 + Vector 6 Occ=1.000000D+00 E=-2.891355D-01 MO Center= 2.6D-03, -1.1D+00, 1.1D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.272510 2 H s 52 0.270808 4 H s - 94 0.177777 6 Li s 6 0.174013 1 Li s - 31 0.174146 2 H s 51 0.173438 4 H s + 32 0.272461 2 H s 52 0.270747 4 H s + 94 0.177798 6 Li s 6 0.174033 1 Li s + 31 0.174149 2 H s 51 0.173436 4 H s + 65 0.134342 5 Li s 123 0.134283 7 Li s + 33 -0.127780 2 H s 53 -0.127703 4 H s - Vector 7 Occ=1.000000D+00 E=-2.547425D-01 - MO Center= 1.5D-02, -1.1D+00, -4.8D-04, r^2= 4.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.547640D-01 + MO Center= 1.5D-02, -1.1D+00, -5.6D-04, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314209 2 H s 52 -0.314460 4 H s - 31 0.196631 2 H s 51 -0.197179 4 H s - 65 -0.160884 5 Li s 123 0.160331 7 Li s + 32 0.314156 2 H s 52 -0.314411 4 H s + 31 0.196633 2 H s 51 -0.197186 4 H s + 65 -0.160884 5 Li s 123 0.160326 7 Li s + 30 0.128041 2 H s 50 -0.128450 4 H s + 61 0.064106 5 Li s 119 -0.063826 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.618753D-01 - MO Center= -2.4D+00, 1.2D+00, 2.4D+00, r^2= 5.0D+00 + Vector 8 Occ=0.000000D+00 E=-1.618767D-01 + MO Center= -2.4D+00, 1.3D+00, 2.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.644922 7 Li s 123 0.496476 7 Li s - 125 0.199661 7 Li py 131 0.194346 7 Li s - 73 -0.171406 5 Li s 124 -0.170252 7 Li px - 126 0.160610 7 Li pz + 127 0.644782 7 Li s 123 0.496154 7 Li s + 125 0.199779 7 Li py 131 0.197962 7 Li s + 73 -0.172753 5 Li s 124 -0.170171 7 Li px + 126 0.160519 7 Li pz 119 -0.142383 7 Li s + 32 -0.104060 2 H s 142 -0.103162 7 Li dxy - Vector 9 Occ=0.000000D+00 E=-1.616407D-01 + Vector 9 Occ=0.000000D+00 E=-1.616410D-01 MO Center= 2.3D+00, 1.3D+00, -2.5D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.641129 5 Li s 65 0.496593 5 Li s - 67 0.198220 5 Li py 73 0.176971 5 Li s - 68 -0.170929 5 Li pz 66 0.155194 5 Li px - 131 -0.150110 7 Li s + 69 0.640423 5 Li s 65 0.496372 5 Li s + 67 0.198007 5 Li py 73 0.178607 5 Li s + 68 -0.170786 5 Li pz 66 0.155057 5 Li px + 131 -0.148792 7 Li s 61 -0.142391 5 Li s + 87 -0.106239 5 Li dyz 52 -0.102383 4 H s - Vector 10 Occ=0.000000D+00 E=-1.425166D-01 + Vector 10 Occ=0.000000D+00 E=-1.425201D-01 MO Center= 4.9D-01, -9.0D-01, 4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.499702 6 Li s 102 0.485399 6 Li s - 14 -0.381072 1 Li s 43 -0.340872 3 H s - 150 0.324230 8 H s 94 0.277381 6 Li s - 10 -0.253901 1 Li s 6 -0.245248 1 Li s + 98 0.498768 6 Li s 102 0.488164 6 Li s + 14 -0.383151 1 Li s 43 -0.340963 3 H s + 150 0.324306 8 H s 94 0.277377 6 Li s + 10 -0.253815 1 Li s 6 -0.245357 1 Li s + 53 -0.109040 4 H s 33 -0.108091 2 H s - Vector 11 Occ=0.000000D+00 E=-1.318142D-01 - MO Center= -3.5D-01, -2.4D+00, -3.5D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.318130D-01 + MO Center= -3.4D-01, -2.4D+00, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.528798 6 Li s 33 -0.482495 2 H s - 53 -0.481393 4 H s 10 0.478576 1 Li s - 14 0.365183 1 Li s 6 0.234792 1 Li s - 73 -0.228989 5 Li s 131 -0.226841 7 Li s - 102 0.224785 6 Li s 94 0.157990 6 Li s + 98 0.528012 6 Li s 33 -0.482572 2 H s + 53 -0.481450 4 H s 10 0.477450 1 Li s + 14 0.368329 1 Li s 6 0.234810 1 Li s + 73 -0.232271 5 Li s 131 -0.230111 7 Li s + 102 0.227808 6 Li s 94 0.158172 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.073181D-01 - MO Center= 3.8D-01, -5.8D-01, 4.5D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.073118D-01 + MO Center= 3.8D-01, -5.8D-01, 4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.911322 3 H s 150 -0.722096 8 H s - 10 -0.529204 1 Li s 100 -0.389783 6 Li py - 98 0.370919 6 Li s 14 0.339825 1 Li s - 128 -0.274833 7 Li px 72 -0.243774 5 Li pz - 102 -0.192103 6 Li s 101 -0.154426 6 Li pz + 43 0.914441 3 H s 150 -0.725334 8 H s + 10 -0.531594 1 Li s 100 -0.390995 6 Li py + 98 0.373114 6 Li s 14 0.342461 1 Li s + 128 -0.275442 7 Li px 72 -0.243707 5 Li pz + 102 -0.192849 6 Li s 101 -0.154284 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.068585D-01 + Vector 13 Occ=0.000000D+00 E=-1.068584D-01 MO Center= -1.1D-01, 8.6D-02, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.401490 7 Li px 72 0.396275 5 Li pz - 130 -0.313936 7 Li pz 73 0.269907 5 Li s - 70 0.230687 5 Li px 131 -0.225542 7 Li s - 33 0.203253 2 H s 53 -0.175807 4 H s - 69 0.168609 5 Li s 127 -0.167120 7 Li s + 128 -0.401268 7 Li px 72 0.396714 5 Li pz + 130 -0.314285 7 Li pz 73 0.269735 5 Li s + 70 0.230954 5 Li px 131 -0.225405 7 Li s + 33 0.202850 2 H s 53 -0.175315 4 H s + 69 0.168362 5 Li s 127 -0.166856 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.066234D-01 - MO Center= -1.3D-01, -3.5D-02, -4.6D-01, r^2= 1.9D+01 + Vector 14 Occ=0.000000D+00 E=-1.066228D-01 + MO Center= -1.3D-01, -3.7D-02, -4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.077458 8 H s 43 -0.952046 3 H s - 98 -0.831599 6 Li s 10 0.804915 1 Li s - 70 0.344863 5 Li px 130 0.272902 7 Li pz - 14 0.270775 1 Li s 12 -0.222414 1 Li py - 13 0.189936 1 Li pz 131 -0.176959 7 Li s + 150 1.075388 8 H s 43 -0.949123 3 H s + 98 -0.830047 6 Li s 10 0.803012 1 Li s + 70 0.345256 5 Li px 130 0.273307 7 Li pz + 14 0.267013 1 Li s 12 -0.223635 1 Li py + 13 0.189769 1 Li pz 131 -0.176496 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.712990D-02 - MO Center= 3.8D-03, -5.8D-01, 4.7D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.711561D-02 + MO Center= 3.5D-03, -5.7D-01, 4.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.533590 7 Li py 71 -0.519013 5 Li py - 33 0.513484 2 H s 53 -0.504338 4 H s - 72 -0.346774 5 Li pz 70 0.341732 5 Li px - 130 -0.343280 7 Li pz 128 0.339469 7 Li px - 73 0.318856 5 Li s 131 -0.315286 7 Li s + 129 0.534693 7 Li py 71 -0.520047 5 Li py + 33 0.515182 2 H s 53 -0.505966 4 H s + 72 -0.347194 5 Li pz 73 0.344380 5 Li s + 70 0.342207 5 Li px 130 -0.343780 7 Li pz + 128 0.339921 7 Li px 131 -0.339899 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.295545D-02 - MO Center= 3.2D-02, 8.2D-01, -2.3D-02, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-9.294533D-02 + MO Center= 3.2D-02, 8.1D-01, -2.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.915760 1 Li s 131 -0.731504 7 Li s - 73 -0.726026 5 Li s 71 -0.576886 5 Li py - 129 -0.569202 7 Li py 127 0.497532 7 Li s - 69 0.488523 5 Li s 53 -0.474895 4 H s - 33 -0.468236 2 H s 150 -0.377055 8 H s + 14 0.915206 1 Li s 131 -0.733732 7 Li s + 73 -0.726906 5 Li s 71 -0.578023 5 Li py + 129 -0.570331 7 Li py 127 0.496262 7 Li s + 69 0.487159 5 Li s 53 -0.475535 4 H s + 33 -0.468869 2 H s 150 -0.376714 8 H s - Vector 17 Occ=0.000000D+00 E=-7.853783D-02 - MO Center= 1.3D-01, 2.0D+00, 1.4D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.850224D-02 + MO Center= 1.3D-01, 2.0D+00, 1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.004674 1 Li s 73 -4.171053 5 Li s - 131 -4.181097 7 Li s 102 2.323931 6 Li s - 10 0.826341 1 Li s 134 0.691223 7 Li pz - 74 0.675147 5 Li px 76 -0.639970 5 Li pz - 132 -0.634420 7 Li px 98 0.620121 6 Li s + 14 4.994789 1 Li s 73 -4.158544 5 Li s + 131 -4.169074 7 Li s 102 2.311041 6 Li s + 10 0.826416 1 Li s 134 0.691658 7 Li pz + 74 0.675534 5 Li px 76 -0.640087 5 Li pz + 132 -0.634569 7 Li px 98 0.621596 6 Li s - Vector 18 Occ=0.000000D+00 E=-7.117042D-02 - MO Center= 4.9D-02, -8.8D-01, 4.0D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.112706D-02 + MO Center= 4.8D-02, -8.7D-01, 3.9D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.048640 5 Li s 131 -2.008163 7 Li s - 33 0.656899 2 H s 53 -0.653051 4 H s - 76 0.576629 5 Li pz 132 -0.558384 7 Li px - 134 0.544257 7 Li pz 74 -0.537773 5 Li px - 101 -0.530997 6 Li pz 99 0.527068 6 Li px + 73 2.119564 5 Li s 131 -2.078490 7 Li s + 33 0.665554 2 H s 53 -0.661781 4 H s + 76 0.581718 5 Li pz 132 -0.563583 7 Li px + 134 0.548457 7 Li pz 74 -0.542074 5 Li px + 101 -0.534996 6 Li pz 99 0.530968 6 Li px - Vector 19 Occ=0.000000D+00 E=-6.807576D-02 - MO Center= 1.9D-01, 8.7D-01, 1.9D-01, r^2= 2.6D+01 + Vector 19 Occ=0.000000D+00 E=-6.803904D-02 + MO Center= 1.8D-01, 9.0D-01, 1.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.075778 6 Li s 14 -4.571487 1 Li s - 150 2.993724 8 H s 43 -2.689313 3 H s - 98 1.452139 6 Li s 10 -0.991657 1 Li s - 104 0.913730 6 Li py 128 -0.836739 7 Li px - 16 -0.815635 1 Li py 72 -0.817159 5 Li pz + 102 5.004815 6 Li s 14 -4.497898 1 Li s + 150 3.008387 8 H s 43 -2.706797 3 H s + 98 1.457074 6 Li s 10 -0.992625 1 Li s + 104 0.890975 6 Li py 128 -0.837170 7 Li px + 72 -0.817514 5 Li pz 16 -0.797610 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.338077D-02 - MO Center= 1.5D-01, -3.1D+00, 1.3D-01, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.320129D-02 + MO Center= 1.6D-01, -3.0D+00, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.479582 6 Li s 73 -2.081710 5 Li s - 131 -2.062931 7 Li s 33 -1.524508 2 H s - 53 -1.519005 4 H s 14 0.899034 1 Li s - 43 -0.821432 3 H s 103 -0.689986 6 Li px - 105 -0.682574 6 Li pz 127 0.610055 7 Li s + 102 4.738301 6 Li s 73 -2.312781 5 Li s + 131 -2.292176 7 Li s 33 -1.554785 2 H s + 53 -1.548719 4 H s 14 1.102870 1 Li s + 43 -0.833916 3 H s 103 -0.724891 6 Li px + 105 -0.716469 6 Li pz 127 0.630276 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.177486D-02 - MO Center= -1.5D-01, -8.5D-01, -1.6D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.166275D-02 + MO Center= -1.8D-01, -8.6D-01, -1.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.221319 6 Li s 14 -4.399336 1 Li s - 43 -1.802871 3 H s 150 1.753125 8 H s - 73 -1.015849 5 Li s 131 -1.002306 7 Li s - 15 -0.894491 1 Li px 103 -0.880642 6 Li px - 17 -0.871449 1 Li pz 105 -0.872933 6 Li pz + 102 6.372175 6 Li s 14 -4.712917 1 Li s + 43 -1.790599 3 H s 150 1.747842 8 H s + 15 -0.943411 1 Li px 73 -0.941803 5 Li s + 131 -0.927581 7 Li s 17 -0.919214 1 Li pz + 103 -0.914436 6 Li px 105 -0.906870 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.975160D-02 - MO Center= 9.4D-01, 9.2D-01, 9.8D-01, r^2= 4.4D+01 + Vector 22 Occ=0.000000D+00 E=-5.954224D-02 + MO Center= 9.6D-01, 7.0D-01, 9.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.757082 5 Li s 131 -1.735964 7 Li s - 105 1.073047 6 Li pz 103 -1.066020 6 Li px - 101 0.902191 6 Li pz 99 -0.893606 6 Li px - 17 -0.617948 1 Li pz 15 0.597796 1 Li px - 76 0.589119 5 Li pz 132 -0.585965 7 Li px + 73 2.042592 5 Li s 131 -2.030868 7 Li s + 105 1.127539 6 Li pz 103 -1.120650 6 Li px + 101 0.953856 6 Li pz 99 -0.944630 6 Li px + 76 0.679806 5 Li pz 132 -0.678097 7 Li px + 17 -0.618153 1 Li pz 13 -0.612616 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.693737D-02 - MO Center= -9.3D-01, 3.7D-01, -7.9D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.669835D-02 + MO Center= -9.3D-01, 5.7D-01, -8.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.105086 1 Li px 17 -1.084956 1 Li pz - 105 0.911440 6 Li pz 11 0.903429 1 Li px - 13 -0.896566 1 Li pz 103 -0.876919 6 Li px - 132 -0.768644 7 Li px 128 -0.750710 7 Li px - 72 0.733292 5 Li pz 76 0.728738 5 Li pz + 15 1.092950 1 Li px 17 -1.074831 1 Li pz + 73 -0.986280 5 Li s 11 0.889381 1 Li px + 13 -0.881202 1 Li pz 131 0.831237 7 Li s + 105 0.787568 6 Li pz 103 -0.754859 6 Li px + 128 -0.738603 7 Li px 72 0.721099 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.570965D-02 - MO Center= 1.1D+00, -1.8D-01, 1.0D+00, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.554750D-02 + MO Center= 1.0D+00, -1.7D-01, 9.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.651026 1 Li s 131 -2.478290 7 Li s - 73 -2.463186 5 Li s 102 -2.450323 6 Li s - 150 -1.787503 8 H s 10 1.632596 1 Li s - 43 1.547663 3 H s 17 1.269774 1 Li pz - 15 1.254447 1 Li px 103 1.044418 6 Li px + 14 6.799645 1 Li s 131 -2.255926 7 Li s + 73 -2.225024 5 Li s 102 -2.090003 6 Li s + 150 -1.792623 8 H s 10 1.623303 1 Li s + 43 1.568910 3 H s 17 1.156647 1 Li pz + 15 1.138639 1 Li px 103 0.944053 6 Li px - Vector 25 Occ=0.000000D+00 E=-5.402818D-02 - MO Center= -6.9D-01, 1.5D+00, -7.9D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.349337D-02 + MO Center= -6.4D-01, 1.4D+00, -7.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.235094 1 Li s 102 5.145380 6 Li s - 131 -4.867869 7 Li s 73 -4.836212 5 Li s - 98 1.336863 6 Li s 134 1.261042 7 Li pz - 74 1.235827 5 Li px 76 -1.203144 5 Li pz - 132 -1.184501 7 Li px 10 1.071016 1 Li s + 14 5.318664 1 Li s 131 -4.646311 7 Li s + 73 -4.604991 5 Li s 102 4.613032 6 Li s + 98 1.352170 6 Li s 134 1.214495 7 Li pz + 74 1.188873 5 Li px 10 1.175181 1 Li s + 76 -1.148444 5 Li pz 132 -1.133388 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.646490D-02 - MO Center= -4.9D-01, -2.8D-02, -4.9D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.619651D-02 + MO Center= -4.9D-01, -4.0D-02, -4.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.854561 7 Li px 76 0.828555 5 Li pz - 131 -0.815132 7 Li s 73 0.697066 5 Li s - 74 0.484271 5 Li px 17 0.464700 1 Li pz - 134 -0.457405 7 Li pz 15 -0.431513 1 Li px - 105 -0.279497 6 Li pz 103 0.250290 6 Li px + 132 -0.811191 7 Li px 76 0.788377 5 Li pz + 131 -0.656790 7 Li s 73 0.563583 5 Li s + 74 0.497805 5 Li px 134 -0.477527 7 Li pz + 17 0.455473 1 Li pz 15 -0.430510 1 Li px + 105 -0.303349 6 Li pz 103 0.281535 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.575289D-02 - MO Center= 2.8D-01, -2.4D+00, 2.7D-01, r^2= 6.2D+01 + Vector 27 Occ=0.000000D+00 E=-4.510868D-02 + MO Center= 1.8D-01, -2.1D+00, 1.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.902267 1 Li s 73 -2.388875 5 Li s - 131 -2.356074 7 Li s 102 1.682788 6 Li s - 33 -1.236792 2 H s 53 -1.231308 4 H s - 10 1.175347 1 Li s 98 1.120945 6 Li s - 103 -1.118304 6 Li px 105 -1.100501 6 Li pz + 14 1.882492 1 Li s 10 1.267038 1 Li s + 33 -1.214303 2 H s 53 -1.209991 4 H s + 73 -1.209444 5 Li s 131 -1.198193 7 Li s + 98 1.157191 6 Li s 103 -0.938541 6 Li px + 105 -0.925145 6 Li pz 15 0.909474 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.460123D-02 - MO Center= -3.1D-01, -1.1D+00, -3.0D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.403297D-02 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.317114 6 Li s 73 -10.489982 5 Li s - 131 -10.388393 7 Li s 14 9.120572 1 Li s - 104 2.873174 6 Li py 16 2.816672 1 Li py - 76 -1.397927 5 Li pz 132 -1.361826 7 Li px - 98 1.328830 6 Li s 103 -1.293001 6 Li px + 102 12.340236 6 Li s 73 -10.726987 5 Li s + 131 -10.636803 7 Li s 14 9.559629 1 Li s + 104 2.887230 6 Li py 16 2.868712 1 Li py + 98 1.502109 6 Li s 76 -1.427277 5 Li pz + 132 -1.391855 7 Li px 33 -1.365531 2 H s - Vector 29 Occ=0.000000D+00 E=-4.072859D-02 - MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.997327D-02 + MO Center= -9.2D-01, -1.6D+00, -9.2D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.148342 6 Li s 73 -2.770208 5 Li s - 131 -2.684823 7 Li s 14 2.336112 1 Li s - 15 1.183269 1 Li px 17 1.153086 1 Li pz - 16 1.130479 1 Li py 76 -1.133101 5 Li pz - 132 -1.126187 7 Li px 98 0.979157 6 Li s + 102 3.751219 6 Li s 73 -2.597569 5 Li s + 131 -2.553001 7 Li s 14 1.423301 1 Li s + 132 -1.130023 7 Li px 76 -1.124301 5 Li pz + 16 1.045438 1 Li py 15 1.030531 1 Li px + 17 1.004596 1 Li pz 98 0.952824 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.017518D-02 - MO Center= 1.0D-01, -1.5D+00, 1.6D-01, r^2= 7.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.953680D-02 + MO Center= 1.1D-01, -1.4D+00, 1.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.341836 5 Li s 131 -5.057268 7 Li s - 76 1.566263 5 Li pz 74 -1.528670 5 Li px - 132 -1.504941 7 Li px 134 1.494467 7 Li pz - 33 1.031376 2 H s 53 -1.016254 4 H s - 133 -0.800229 7 Li py 75 0.719925 5 Li py + 73 4.093967 5 Li s 131 -3.900909 7 Li s + 76 1.391814 5 Li pz 132 -1.336935 7 Li px + 74 -1.326364 5 Li px 134 1.309526 7 Li pz + 33 0.984523 2 H s 53 -0.974889 4 H s + 133 -0.979544 7 Li py 75 0.919440 5 Li py - Vector 31 Occ=0.000000D+00 E=-3.829790D-02 - MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.760102D-02 + MO Center= 2.5D-01, 2.9D-01, 1.7D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.621964 1 Li s 131 -16.339609 7 Li s - 73 -16.244705 5 Li s 102 14.381163 6 Li s - 75 3.412194 5 Li py 133 3.378837 7 Li py - 134 2.498706 7 Li pz 74 2.415444 5 Li px - 132 -2.093670 7 Li px 76 -2.081372 5 Li pz + 14 18.386756 1 Li s 73 -15.861648 5 Li s + 131 -15.833442 7 Li s 102 13.723199 6 Li s + 75 3.359569 5 Li py 133 3.315790 7 Li py + 134 2.436661 7 Li pz 74 2.377316 5 Li px + 76 -2.011605 5 Li pz 132 -2.002493 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.592493D-02 - MO Center= -1.1D-01, -1.4D+00, -1.2D-01, r^2= 4.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.562652D-02 + MO Center= -1.1D-01, -1.4D+00, -1.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.738413 5 Li s 131 -19.696699 7 Li s - 69 4.431509 5 Li s 127 -4.437925 7 Li s - 17 3.846749 1 Li pz 15 -3.815560 1 Li px - 75 -3.497049 5 Li py 133 3.469273 7 Li py - 105 3.097901 6 Li pz 103 -3.079268 6 Li px + 73 18.982355 5 Li s 131 -18.987204 7 Li s + 69 4.586315 5 Li s 127 -4.594242 7 Li s + 17 3.678856 1 Li pz 15 -3.644739 1 Li px + 75 -3.282899 5 Li py 133 3.265355 7 Li py + 103 -2.953749 6 Li px 105 2.966869 6 Li pz - Vector 33 Occ=0.000000D+00 E=-2.702016D-02 - MO Center= 5.8D-01, -5.7D-01, 5.9D-01, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.615034D-02 + MO Center= 5.7D-01, -5.9D-01, 5.8D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.685743 6 Li s 14 45.199108 1 Li s - 103 6.855187 6 Li px 105 6.737663 6 Li pz - 15 6.208425 1 Li px 17 6.188673 1 Li pz - 104 -4.433751 6 Li py 16 3.995552 1 Li py - 76 2.810302 5 Li pz 132 2.805531 7 Li px + 102 -45.479879 6 Li s 14 43.776153 1 Li s + 103 6.565173 6 Li px 105 6.438796 6 Li pz + 15 5.887199 1 Li px 17 5.866070 1 Li pz + 104 -4.591483 6 Li py 16 4.123685 1 Li py + 132 2.891333 7 Li px 76 2.874400 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.534812D-02 - MO Center= 3.2D-01, 2.0D+00, 4.0D-01, r^2= 8.9D+01 + Vector 34 Occ=0.000000D+00 E=-2.393788D-02 + MO Center= 5.1D-01, -1.2D+00, 5.8D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.773818 5 Li s 131 -19.649367 7 Li s - 74 -4.940095 5 Li px 134 4.932422 7 Li pz - 76 3.420741 5 Li pz 132 -3.425173 7 Li px - 17 3.118333 1 Li pz 15 -3.088049 1 Li px - 75 -2.919280 5 Li py 133 2.865667 7 Li py + 102 15.463637 6 Li s 14 -10.375174 1 Li s + 105 -4.428489 6 Li pz 103 -4.394873 6 Li px + 17 -3.789399 1 Li pz 15 -3.662625 1 Li px + 16 3.264682 1 Li py 73 -3.273360 5 Li s + 104 -2.476030 6 Li py 74 1.889181 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.493813D-02 - MO Center= 3.9D-01, -1.3D+00, 3.7D-01, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.385375D-02 + MO Center= 6.2D-01, 1.6D+00, 6.0D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.797177 6 Li s 14 -10.488937 1 Li s - 103 -4.213964 6 Li px 105 -4.227403 6 Li pz - 15 -3.898225 1 Li px 17 -3.724776 1 Li pz - 16 3.315117 1 Li py 104 -2.825192 6 Li py - 131 -1.805810 7 Li s 134 1.785741 7 Li pz + 131 -18.394169 7 Li s 73 18.284971 5 Li s + 134 5.215713 7 Li pz 74 -5.072628 5 Li px + 15 -3.527380 1 Li px 17 3.264401 1 Li pz + 76 2.932096 5 Li pz 132 -2.810802 7 Li px + 75 -2.581140 5 Li py 133 2.548993 7 Li py - Vector 36 Occ=0.000000D+00 E=-2.353427D-02 - MO Center= 3.3D-01, -2.7D-01, 3.4D-01, r^2= 8.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.276996D-02 + MO Center= 2.2D-01, 8.8D-02, 2.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.649425 5 Li s 131 -11.533167 7 Li s - 105 5.703513 6 Li pz 103 -5.657483 6 Li px - 76 3.322746 5 Li pz 132 -3.312476 7 Li px - 75 -2.902339 5 Li py 133 2.879727 7 Li py - 127 2.568265 7 Li s 69 -2.538467 5 Li s + 73 15.292998 5 Li s 131 -15.133523 7 Li s + 103 -5.501364 6 Li px 105 5.519907 6 Li pz + 75 -3.619770 5 Li py 133 3.588119 7 Li py + 76 3.346914 5 Li pz 132 -3.319693 7 Li px + 127 2.922567 7 Li s 69 -2.885793 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.275209D-02 - MO Center= -8.2D-01, -8.7D-01, -7.5D-01, r^2= 7.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.208370D-02 + MO Center= -9.4D-01, -8.4D-01, -9.0D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.022188 5 Li s 15 -5.469458 1 Li px - 17 5.112063 1 Li pz 131 -4.947525 7 Li s - 127 2.669948 7 Li s 132 2.455665 7 Li px - 76 -2.350866 5 Li pz 69 -2.264100 5 Li s - 75 -2.059561 5 Li py 133 1.969076 7 Li py + 15 5.472960 1 Li px 17 -4.800853 1 Li pz + 73 -3.311617 5 Li s 132 -3.184564 7 Li px + 76 3.006346 5 Li pz 14 2.270058 1 Li s + 105 2.167086 6 Li pz 127 -2.164652 7 Li s + 103 -1.872425 6 Li px 74 1.849962 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.246766D-02 - MO Center= -9.4D-01, 5.2D-01, -1.0D+00, r^2= 6.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.190975D-02 + MO Center= -1.1D+00, 5.7D-01, -1.2D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.660050 1 Li s 131 -9.864112 7 Li s - 73 -9.045424 5 Li s 102 -5.894496 6 Li s - 17 4.486914 1 Li pz 69 -4.104418 5 Li s - 15 3.987289 1 Li px 127 -3.784498 7 Li s - 10 3.260382 1 Li s 12 2.005761 1 Li py + 14 27.155685 1 Li s 131 -10.447340 7 Li s + 73 -9.727745 5 Li s 102 -7.136514 6 Li s + 17 5.106883 1 Li pz 15 4.323644 1 Li px + 69 -3.893755 5 Li s 127 -3.519667 7 Li s + 10 2.957116 1 Li s 12 1.921706 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.811098D-02 - MO Center= 1.7D-02, -1.2D+00, -1.6D-02, r^2= 7.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.719183D-02 + MO Center= 3.6D-02, -1.4D+00, -8.4D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.172954 1 Li s 73 -18.678452 5 Li s - 131 -18.586062 7 Li s 102 16.167818 6 Li s - 98 -5.253499 6 Li s 16 4.526805 1 Li py - 10 -4.482004 1 Li s 134 3.383632 7 Li pz - 74 3.345931 5 Li px 104 3.314155 6 Li py + 14 20.186298 1 Li s 73 -18.344192 5 Li s + 131 -18.233300 7 Li s 102 16.455058 6 Li s + 98 -5.283833 6 Li s 10 -4.553861 1 Li s + 16 4.455709 1 Li py 134 3.330195 7 Li pz + 74 3.296907 5 Li px 104 3.312042 6 Li py - Vector 40 Occ=0.000000D+00 E=-1.196604D-02 - MO Center= 8.5D-02, -4.3D-01, 8.4D-02, r^2= 4.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.173246D-02 + MO Center= 6.1D-02, -3.7D-01, 5.9D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.865390 6 Li s 14 -30.408235 1 Li s - 98 8.469371 6 Li s 10 -7.839612 1 Li s - 103 -4.989418 6 Li px 105 -4.896879 6 Li pz - 15 -4.575833 1 Li px 17 -4.521353 1 Li pz - 99 -3.206591 6 Li px 101 -3.157669 6 Li pz + 102 37.519478 6 Li s 14 -33.671142 1 Li s + 98 8.936492 6 Li s 10 -8.460117 1 Li s + 103 -5.477299 6 Li px 105 -5.371434 6 Li pz + 15 -5.022989 1 Li px 17 -4.959497 1 Li pz + 99 -3.337470 6 Li px 101 -3.286960 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.077520D-02 - MO Center= -5.0D-02, -5.4D-01, -7.1D-02, r^2= 5.4D+01 + Vector 41 Occ=0.000000D+00 E=-1.015177D-02 + MO Center= -3.9D-02, -6.2D-01, -6.1D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.001430 1 Li s 102 -17.809541 6 Li s - 10 4.336932 1 Li s 98 -3.774213 6 Li s - 103 3.158783 6 Li px 105 3.080790 6 Li pz - 15 2.920397 1 Li px 17 2.864938 1 Li pz - 11 1.870961 1 Li px 13 1.841668 1 Li pz + 14 16.803835 1 Li s 102 -12.406519 6 Li s + 10 2.966150 1 Li s 98 -2.528451 6 Li s + 103 2.369453 6 Li px 105 2.305330 6 Li pz + 15 2.163592 1 Li px 17 2.118555 1 Li pz + 73 -1.895045 5 Li s 131 -1.741852 7 Li s - Vector 42 Occ=0.000000D+00 E=-4.033726D-03 - MO Center= -2.2D-01, 5.8D-01, -2.1D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.609492D-03 + MO Center= -2.2D-01, 5.5D-01, -2.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.328616 6 Li s 73 7.726294 5 Li s - 131 7.724032 7 Li s 14 -5.889035 1 Li s - 10 -4.689789 1 Li s 98 -4.124681 6 Li s - 33 3.102442 2 H s 53 3.094412 4 H s - 43 -2.427324 3 H s 69 1.902253 5 Li s + 102 -8.090087 6 Li s 73 7.721326 5 Li s + 131 7.706545 7 Li s 14 -6.139202 1 Li s + 10 -4.783487 1 Li s 98 -4.114001 6 Li s + 33 3.121998 2 H s 53 3.116122 4 H s + 43 -2.425317 3 H s 69 1.955091 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.472767D-03 - MO Center= 1.5D-02, -7.2D-01, 1.4D-02, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 1.704010D-03 + MO Center= 1.3D-02, -7.3D-01, 1.2D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.099686 5 Li s 131 -7.991024 7 Li s - 17 2.166309 1 Li pz 15 -2.140854 1 Li px - 33 -1.527069 2 H s 53 1.523535 4 H s - 76 1.379422 5 Li pz 132 -1.356006 7 Li px - 99 -0.975729 6 Li px 101 0.977006 6 Li pz + 73 8.295396 5 Li s 131 -8.190294 7 Li s + 17 2.208103 1 Li pz 15 -2.180775 1 Li px + 33 -1.594971 2 H s 53 1.590827 4 H s + 76 1.396919 5 Li pz 132 -1.373767 7 Li px + 75 -0.992025 5 Li py 99 -0.989239 6 Li px - Vector 44 Occ=0.000000D+00 E= 3.085162D-03 - MO Center= -3.8D-01, -8.2D-01, -3.6D-01, r^2= 3.7D+01 + Vector 44 Occ=0.000000D+00 E= 3.244161D-03 + MO Center= -3.9D-01, -8.3D-01, -3.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.940723 5 Li s 131 -15.613628 7 Li s - 33 -4.764018 2 H s 53 4.746573 4 H s - 105 2.303780 6 Li pz 74 -2.260889 5 Li px - 103 -2.270065 6 Li px 134 2.246262 7 Li pz - 15 -2.182452 1 Li px 17 2.121994 1 Li pz + 73 15.589218 5 Li s 131 -15.292797 7 Li s + 33 -4.732953 2 H s 53 4.712223 4 H s + 105 2.283850 6 Li pz 103 -2.252410 6 Li px + 74 -2.198085 5 Li px 134 2.186613 7 Li pz + 15 -2.133811 1 Li px 17 2.076766 1 Li pz - Vector 45 Occ=0.000000D+00 E= 5.205719D-03 - MO Center= -2.4D-01, 7.4D-01, -2.3D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 5.529882D-03 + MO Center= -2.4D-01, 7.4D-01, -2.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.492042 1 Li s 131 -13.412937 7 Li s - 73 -13.264076 5 Li s 102 8.167092 6 Li s - 69 -4.413895 5 Li s 127 -4.398237 7 Li s - 15 2.591495 1 Li px 17 2.587540 1 Li pz - 16 2.514187 1 Li py 10 2.225441 1 Li s + 14 19.828868 1 Li s 131 -13.626907 7 Li s + 73 -13.531860 5 Li s 102 8.388863 6 Li s + 69 -4.548673 5 Li s 127 -4.535090 7 Li s + 15 2.654093 1 Li px 17 2.641713 1 Li pz + 16 2.593098 1 Li py 10 2.255187 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.096661D-02 - MO Center= 3.9D-02, -4.4D-01, 5.2D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.124807D-02 + MO Center= 4.3D-02, -4.1D-01, 5.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.128857 7 Li s 69 6.039209 5 Li s - 10 -3.812325 1 Li s 11 -1.676683 1 Li px - 13 -1.663227 1 Li pz 131 -1.457637 7 Li s - 53 -1.394778 4 H s 33 -1.351408 2 H s - 133 1.304403 7 Li py 75 1.283932 5 Li py + 127 6.003765 7 Li s 69 5.908141 5 Li s + 10 -3.672131 1 Li s 131 -1.811419 7 Li s + 11 -1.646327 1 Li px 13 -1.632508 1 Li pz + 53 -1.439890 4 H s 33 -1.398750 2 H s + 73 -1.393296 5 Li s 133 1.376306 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.263421D-02 - MO Center= -9.4D-02, 7.3D-01, -7.5D-02, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.291630D-02 + MO Center= -9.2D-02, 7.2D-01, -7.2D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.886643 5 Li s 131 -8.779474 7 Li s - 69 -3.091885 5 Li s 127 2.946487 7 Li s - 134 2.140123 7 Li pz 74 -2.115987 5 Li px - 76 2.052941 5 Li pz 132 -1.984668 7 Li px - 70 1.203570 5 Li px 130 -1.200859 7 Li pz + 73 9.092081 5 Li s 131 -8.970368 7 Li s + 69 -3.088742 5 Li s 127 2.933015 7 Li s + 134 2.183612 7 Li pz 74 -2.162157 5 Li px + 76 2.098863 5 Li pz 132 -2.027122 7 Li px + 70 1.200017 5 Li px 130 -1.196202 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.693156D-02 - MO Center= -1.0D-01, -1.1D+00, -1.0D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.730359D-02 + MO Center= -9.4D-02, -1.1D+00, -9.7D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.530992 6 Li s 10 -4.126400 1 Li s - 14 -3.961280 1 Li s 98 2.479917 6 Li s - 99 -2.102645 6 Li px 101 -2.072280 6 Li pz - 11 -2.033515 1 Li px 73 -2.015270 5 Li s - 13 -1.998654 1 Li pz 131 -1.953226 7 Li s + 102 8.155131 6 Li s 10 -4.210736 1 Li s + 14 -3.490860 1 Li s 98 2.521677 6 Li s + 99 -2.108493 6 Li px 101 -2.078180 6 Li pz + 73 -2.066184 5 Li s 11 -2.048031 1 Li px + 13 -2.012981 1 Li pz 131 -2.007043 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.320375D-02 - MO Center= 3.7D-02, -1.8D+00, 2.4D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.340902D-02 + MO Center= 3.8D-02, -1.8D+00, 2.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.395965 6 Li s 131 -17.455989 7 Li s - 73 -15.089722 5 Li s 14 11.485344 1 Li s - 98 -8.413562 6 Li s 33 5.162798 2 H s - 53 4.931192 4 H s 103 -2.976604 6 Li px - 104 2.988771 6 Li py 16 2.667316 1 Li py + 102 22.569765 6 Li s 131 -17.462804 7 Li s + 73 -15.266106 5 Li s 14 11.476995 1 Li s + 98 -8.376593 6 Li s 33 5.133531 2 H s + 53 4.921182 4 H s 103 -2.981498 6 Li px + 104 2.988360 6 Li py 16 2.663621 1 Li py - Vector 50 Occ=0.000000D+00 E= 2.379865D-02 - MO Center= 4.5D-02, -5.1D-01, -2.0D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.404240D-02 + MO Center= 3.6D-02, -5.1D-01, -1.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.780055 5 Li s 131 -25.295762 7 Li s - 75 -4.401213 5 Li py 17 4.307083 1 Li pz - 15 -4.250691 1 Li px 133 4.164888 7 Li py - 105 3.869303 6 Li pz 74 -3.586068 5 Li px - 103 -3.524964 6 Li px 134 3.494129 7 Li pz + 73 27.057927 5 Li s 131 -25.692486 7 Li s + 75 -4.449407 5 Li py 17 4.370647 1 Li pz + 15 -4.306017 1 Li px 133 4.227676 7 Li py + 105 3.909260 6 Li pz 74 -3.626781 5 Li px + 103 -3.583157 6 Li px 134 3.550055 7 Li pz - Vector 51 Occ=0.000000D+00 E= 2.921862D-02 - MO Center= -3.6D-01, -5.4D-01, -3.7D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.937032D-02 + MO Center= -3.6D-01, -5.4D-01, -3.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.740634 1 Li s 102 -20.897431 6 Li s - 10 -8.001295 1 Li s 98 5.685922 6 Li s - 73 -5.285621 5 Li s 131 -5.048578 7 Li s - 15 4.564004 1 Li px 17 4.453136 1 Li pz - 103 3.531805 6 Li px 43 3.471937 3 H s + 14 31.895331 1 Li s 102 -20.982215 6 Li s + 10 -7.928582 1 Li s 98 5.639628 6 Li s + 73 -5.325564 5 Li s 131 -5.082309 7 Li s + 15 4.577812 1 Li px 17 4.465843 1 Li pz + 103 3.543851 6 Li px 43 3.490956 3 H s - Vector 52 Occ=0.000000D+00 E= 4.308577D-02 - MO Center= 1.3D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.314384D-02 + MO Center= 1.3D-01, -1.1D+00, 1.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.980302 6 Li s 69 7.732377 5 Li s - 127 7.751989 7 Li s 131 -7.383507 7 Li s - 73 -7.300610 5 Li s 98 -5.323723 6 Li s - 10 -5.144127 1 Li s 33 -5.101766 2 H s - 53 -5.069150 4 H s 14 3.302147 1 Li s + 102 12.066327 6 Li s 69 7.739440 5 Li s + 127 7.758209 7 Li s 131 -7.563229 7 Li s + 73 -7.479660 5 Li s 98 -5.305250 6 Li s + 10 -5.206195 1 Li s 33 -5.102225 2 H s + 53 -5.069728 4 H s 14 3.582676 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.539526D-02 - MO Center= 3.5D-01, -5.3D-01, 3.6D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.553085D-02 + MO Center= 3.5D-01, -5.2D-01, 3.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.254945 6 Li pz 103 -2.185413 6 Li px - 101 -2.056145 6 Li pz 99 2.045023 6 Li px - 17 -1.727985 1 Li pz 15 1.694452 1 Li px - 72 -1.560373 5 Li pz 128 1.557651 7 Li px - 69 -1.443573 5 Li s 134 -1.415468 7 Li pz + 105 2.286051 6 Li pz 103 -2.217772 6 Li px + 101 -2.060220 6 Li pz 99 2.049305 6 Li px + 17 -1.737974 1 Li pz 15 1.702917 1 Li px + 72 -1.561275 5 Li pz 128 1.561021 7 Li px + 69 -1.451874 5 Li s 134 -1.423281 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.747246D-02 - MO Center= -2.8D-01, 1.1D-01, -3.0D-01, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.756978D-02 + MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.097529 1 Li s 102 -17.902668 6 Li s - 10 -6.872654 1 Li s 98 4.338785 6 Li s - 16 3.242857 1 Li py 131 -2.956609 7 Li s - 73 -2.918327 5 Li s 15 2.785061 1 Li px - 17 2.725071 1 Li pz 43 -2.536632 3 H s + 14 24.558351 1 Li s 102 -18.429712 6 Li s + 10 -6.854836 1 Li s 98 4.391066 6 Li s + 16 3.263374 1 Li py 131 -2.926022 7 Li s + 73 -2.885639 5 Li s 15 2.856009 1 Li px + 17 2.794251 1 Li pz 43 -2.589930 3 H s - Vector 55 Occ=0.000000D+00 E= 4.973644D-02 - MO Center= 3.2D-02, -1.9D-01, 3.1D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 4.987305D-02 + MO Center= 3.5D-02, -2.4D-01, 3.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.879135 6 Li s 14 -20.584628 1 Li s - 43 4.227075 3 H s 150 -4.179891 8 H s - 103 -4.044364 6 Li px 105 -3.957522 6 Li pz - 15 -3.787015 1 Li px 17 -3.755719 1 Li pz - 100 1.751920 6 Li py 12 -1.725086 1 Li py + 102 22.940823 6 Li s 14 -20.591598 1 Li s + 43 4.175579 3 H s 150 -4.128924 8 H s + 103 -4.074903 6 Li px 105 -3.986918 6 Li pz + 15 -3.812123 1 Li px 17 -3.780752 1 Li pz + 100 1.779749 6 Li py 12 -1.748373 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.840343D-02 + Vector 56 Occ=0.000000D+00 E= 5.845586D-02 MO Center= -5.0D-01, -1.1D+00, -4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.879280 7 Li s 69 4.735024 5 Li s - 73 -2.455860 5 Li s 131 2.319222 7 Li s - 13 2.172581 1 Li pz 11 -2.094043 1 Li px - 71 -1.801462 5 Li py 129 1.799400 7 Li py - 130 1.590841 7 Li pz 70 -1.507991 5 Li px + 127 -4.895326 7 Li s 69 4.750824 5 Li s + 73 -2.588624 5 Li s 131 2.451683 7 Li s + 13 2.175024 1 Li pz 11 -2.096056 1 Li px + 71 -1.804784 5 Li py 129 1.802674 7 Li py + 130 1.592741 7 Li pz 15 1.521481 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.475787D-02 + Vector 57 Occ=0.000000D+00 E= 6.485912D-02 MO Center= -3.0D-01, -6.9D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.250551 6 Li s 98 6.090078 6 Li s - 127 -5.059261 7 Li s 69 -4.979069 5 Li s - 14 -3.661323 1 Li s 10 3.063202 1 Li s - 73 -2.458923 5 Li s 43 2.432037 3 H s - 12 2.228336 1 Li py 100 2.082782 6 Li py + 102 8.246516 6 Li s 98 6.113824 6 Li s + 127 -5.067996 7 Li s 69 -4.993348 5 Li s + 14 -3.727759 1 Li s 10 3.069695 1 Li s + 43 2.433822 3 H s 73 -2.420298 5 Li s + 12 2.234409 1 Li py 100 2.089919 6 Li py - Vector 58 Occ=0.000000D+00 E= 6.807575D-02 - MO Center= -2.3D-02, -3.4D-01, -7.8D-02, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 6.824765D-02 + MO Center= -2.4D-02, -3.4D-01, -7.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.416077 5 Li s 131 -8.440891 7 Li s - 33 -4.249581 2 H s 53 4.241581 4 H s - 69 -3.552131 5 Li s 127 3.283288 7 Li s - 74 -1.786009 5 Li px 134 1.756582 7 Li pz - 132 -1.724384 7 Li px 76 1.690651 5 Li pz + 73 8.529809 5 Li s 131 -8.546457 7 Li s + 33 -4.247532 2 H s 53 4.244870 4 H s + 69 -3.541415 5 Li s 127 3.285910 7 Li s + 74 -1.811034 5 Li px 134 1.779883 7 Li pz + 132 -1.749224 7 Li px 76 1.714776 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.022547D-02 - MO Center= -5.4D-02, -5.3D-01, -9.4D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.027653D-02 + MO Center= -5.5D-02, -5.3D-01, -9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.514103 1 Li s 102 -13.882568 6 Li s - 10 9.560968 1 Li s 98 -6.254878 6 Li s - 11 3.129657 1 Li px 13 3.092631 1 Li pz - 99 2.468404 6 Li px 101 2.473475 6 Li pz - 17 2.108877 1 Li pz 15 2.067629 1 Li px + 14 15.523006 1 Li s 102 -13.902531 6 Li s + 10 9.572580 1 Li s 98 -6.248279 6 Li s + 11 3.132503 1 Li px 13 3.098236 1 Li pz + 99 2.466537 6 Li px 101 2.475117 6 Li pz + 17 2.110177 1 Li pz 15 2.064965 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.183228D-02 - MO Center= 1.9D-02, -5.1D-01, 5.7D-03, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.189423D-02 + MO Center= 1.9D-02, -5.2D-01, 6.0D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.342744 2 H s 53 7.331676 4 H s - 14 6.714573 1 Li s 73 -4.579116 5 Li s - 98 -4.581175 6 Li s 131 -4.578584 7 Li s - 102 3.193514 6 Li s 10 -3.124522 1 Li s - 69 -1.940116 5 Li s 127 -1.924790 7 Li s + 33 7.343872 2 H s 53 7.332486 4 H s + 14 6.728428 1 Li s 73 -4.597195 5 Li s + 98 -4.573046 6 Li s 131 -4.595027 7 Li s + 102 3.218039 6 Li s 10 -3.108367 1 Li s + 69 -1.961983 5 Li s 127 -1.946912 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.242809D-01 + Vector 61 Occ=0.000000D+00 E= 1.243246D-01 MO Center= -6.1D-02, -3.0D-01, -5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.313643 6 Li s 69 1.234908 5 Li s - 127 1.239982 7 Li s 73 1.048425 5 Li s - 131 1.050813 7 Li s 123 -0.941589 7 Li s - 65 -0.935190 5 Li s 32 0.915905 2 H s - 52 0.917448 4 H s 14 -0.904177 1 Li s + 102 -1.312322 6 Li s 69 1.241927 5 Li s + 127 1.247077 7 Li s 73 1.044852 5 Li s + 131 1.046935 7 Li s 123 -0.942303 7 Li s + 65 -0.935854 5 Li s 32 0.916784 2 H s + 52 0.918324 4 H s 14 -0.898291 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.307507D-01 - MO Center= -5.1D-02, -2.5D-01, -1.2D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.307713D-01 + MO Center= -5.0D-02, -2.5D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.690131 1 Li s 14 1.528579 1 Li s - 102 -1.218585 6 Li s 150 -1.158928 8 H s - 98 -1.153110 6 Li s 43 1.090886 3 H s - 87 0.577123 5 Li dyz 84 0.557182 5 Li dxy - 142 0.555131 7 Li dxy 145 0.545959 7 Li dyz + 10 1.691587 1 Li s 14 1.528638 1 Li s + 102 -1.217293 6 Li s 98 -1.155934 6 Li s + 150 -1.158754 8 H s 43 1.090742 3 H s + 87 0.577119 5 Li dyz 84 0.557149 5 Li dxy + 142 0.554922 7 Li dxy 145 0.545887 7 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.331363D-01 - MO Center= -5.4D-02, 2.6D-01, 3.1D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.331427D-01 + MO Center= -5.4D-02, 2.6D-01, 3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.219694 2 H s 53 -1.184362 4 H s - 142 -0.871800 7 Li dxy 87 0.837556 5 Li dyz - 131 -0.564531 7 Li s 73 0.558790 5 Li s - 145 -0.398776 7 Li dyz 84 0.389379 5 Li dxy - 88 0.339851 5 Li dzz 141 -0.339396 7 Li dxx + 33 1.220488 2 H s 53 -1.184986 4 H s + 142 -0.872103 7 Li dxy 87 0.837727 5 Li dyz + 131 -0.569596 7 Li s 73 0.563856 5 Li s + 145 -0.398720 7 Li dyz 84 0.389197 5 Li dxy + 88 0.339702 5 Li dzz 141 -0.339298 7 Li dxx - Vector 64 Occ=0.000000D+00 E= 1.444849D-01 - MO Center= -2.0D-02, -6.4D-02, -1.3D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.444879D-01 + MO Center= -2.1D-02, -6.3D-02, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.413457 2 H s 53 -3.372276 4 H s - 144 -0.649009 7 Li dyy 86 0.639298 5 Li dyy - 84 -0.627657 5 Li dxy 145 0.625825 7 Li dyz - 97 -0.579190 6 Li pz 95 0.571905 6 Li px - 13 -0.569021 1 Li pz 11 0.549501 1 Li px + 33 3.411045 2 H s 53 -3.369599 4 H s + 144 -0.648884 7 Li dyy 86 0.639153 5 Li dyy + 84 -0.628461 5 Li dxy 145 0.626592 7 Li dyz + 97 -0.578836 6 Li pz 95 0.571538 6 Li px + 13 -0.568610 1 Li pz 11 0.549030 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.575344D-01 + Vector 65 Occ=0.000000D+00 E= 1.575425D-01 MO Center= -1.4D-01, -6.6D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.796681 2 H s 53 -0.743242 4 H s - 9 -0.685499 1 Li pz 7 0.669109 1 Li px - 84 -0.663035 5 Li dxy 145 0.657193 7 Li dyz - 28 0.486822 1 Li dyz 116 -0.486865 6 Li dyz - 87 -0.478673 5 Li dyz 142 0.479938 7 Li dxy + 33 0.793233 2 H s 53 -0.739724 4 H s + 9 -0.685330 1 Li pz 7 0.668927 1 Li px + 84 -0.662537 5 Li dxy 145 0.656707 7 Li dyz + 28 0.486884 1 Li dyz 116 -0.487135 6 Li dyz + 87 -0.478742 5 Li dyz 142 0.479975 7 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.679042D-01 + Vector 66 Occ=0.000000D+00 E= 1.679342D-01 MO Center= -1.0D-02, -5.8D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.779432 2 H s 53 2.787772 4 H s - 69 -2.551560 5 Li s 127 -2.555290 7 Li s - 14 1.860972 1 Li s 10 1.798195 1 Li s - 73 -1.603761 5 Li s 131 -1.607871 7 Li s - 102 1.494410 6 Li s 12 1.172742 1 Li py + 33 2.777151 2 H s 53 2.785287 4 H s + 69 -2.554091 5 Li s 127 -2.557895 7 Li s + 14 1.864497 1 Li s 10 1.802911 1 Li s + 73 -1.607586 5 Li s 131 -1.611527 7 Li s + 102 1.498862 6 Li s 12 1.174989 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.798470D-01 - MO Center= -5.1D-02, 1.5D-01, -4.1D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.798611D-01 + MO Center= -5.1D-02, 1.5D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.637084 5 Li s 131 -2.595036 7 Li s - 33 -0.914328 2 H s 53 0.861334 4 H s - 86 -0.817799 5 Li dyy 144 0.818929 7 Li dyy - 32 -0.784128 2 H s 52 0.785995 4 H s - 65 -0.712753 5 Li s 123 0.715120 7 Li s + 73 2.638256 5 Li s 131 -2.596059 7 Li s + 33 -0.909518 2 H s 53 0.856295 4 H s + 86 -0.817838 5 Li dyy 144 0.818987 7 Li dyy + 32 -0.784327 2 H s 52 0.786182 4 H s + 65 -0.712262 5 Li s 123 0.714644 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.015900D-01 + Vector 68 Occ=0.000000D+00 E= 2.015974D-01 MO Center= 1.1D-01, -3.9D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.714655 2 H s 53 -2.711137 4 H s - 127 1.372056 7 Li s 69 -1.321354 5 Li s - 143 -1.107322 7 Li dxz 85 1.098189 5 Li dxz - 73 -0.822201 5 Li s 131 0.791713 7 Li s - 130 -0.772452 7 Li pz 70 0.746322 5 Li px + 33 2.712408 2 H s 53 -2.708518 4 H s + 127 1.375224 7 Li s 69 -1.324379 5 Li s + 143 -1.108094 7 Li dxz 85 1.098931 5 Li dxz + 73 -0.813504 5 Li s 131 0.782429 7 Li s + 130 -0.773752 7 Li pz 70 0.747529 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.162576D-01 + Vector 69 Occ=0.000000D+00 E= 2.162874D-01 MO Center= 2.6D-01, -7.6D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.219570 6 Li s 14 2.121942 1 Li s - 98 -1.479105 6 Li s 69 1.375239 5 Li s - 127 1.364074 7 Li s 33 -1.209740 2 H s - 53 -1.160026 4 H s 26 -0.948053 1 Li dxz - 99 0.888287 6 Li px 101 0.882969 6 Li pz + 102 -2.209533 6 Li s 14 2.129395 1 Li s + 98 -1.486190 6 Li s 69 1.379339 5 Li s + 127 1.368136 7 Li s 33 -1.207485 2 H s + 53 -1.157360 4 H s 26 -0.949041 1 Li dxz + 99 0.890202 6 Li px 101 0.884871 6 Li pz - Vector 70 Occ=0.000000D+00 E= 2.170288D-01 - MO Center= -4.1D-01, -1.2D+00, -3.9D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 2.170369D-01 + MO Center= -4.1D-01, -1.2D+00, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.927623 1 Li dxx 29 -0.906740 1 Li dzz - 53 -0.653451 4 H s 112 0.655857 6 Li dxx - 117 -0.654391 6 Li dzz 25 -0.528896 1 Li dxy - 28 0.527281 1 Li dyz 33 0.485764 2 H s - 13 -0.396288 1 Li pz 146 -0.385287 7 Li dzz + 24 0.927472 1 Li dxx 29 -0.906576 1 Li dzz + 112 0.656245 6 Li dxx 53 -0.651922 4 H s + 117 -0.654728 6 Li dzz 25 -0.528632 1 Li dxy + 28 0.527113 1 Li dyz 33 0.483948 2 H s + 13 -0.396262 1 Li pz 146 -0.385276 7 Li dzz - Vector 71 Occ=0.000000D+00 E= 2.193274D-01 + Vector 71 Occ=0.000000D+00 E= 2.193443D-01 MO Center= -4.5D-01, -9.0D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.584815 1 Li s 69 -2.293222 5 Li s - 127 -2.292120 7 Li s 102 -2.036684 6 Li s - 14 1.866855 1 Li s 33 1.443017 2 H s - 53 1.362956 4 H s 114 1.111269 6 Li dxz - 11 1.057209 1 Li px 13 1.020949 1 Li pz + 10 2.594618 1 Li s 69 -2.291924 5 Li s + 127 -2.290843 7 Li s 102 -2.055712 6 Li s + 14 1.856054 1 Li s 33 1.431758 2 H s + 53 1.351664 4 H s 114 1.110325 6 Li dxz + 11 1.060082 1 Li px 13 1.023788 1 Li pz - Vector 72 Occ=0.000000D+00 E= 2.262423D-01 + Vector 72 Occ=0.000000D+00 E= 2.262438D-01 MO Center= 1.2D-01, -6.7D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.057237 2 H s 53 5.042952 4 H s - 98 -4.843100 6 Li s 10 -4.257564 1 Li s - 14 3.680690 1 Li s 73 -3.002219 5 Li s - 131 -3.012620 7 Li s 32 2.864810 2 H s - 52 2.872671 4 H s 102 2.846121 6 Li s + 33 5.056985 2 H s 53 5.042458 4 H s + 98 -4.838559 6 Li s 10 -4.254787 1 Li s + 14 3.693957 1 Li s 73 -3.012781 5 Li s + 131 -3.023076 7 Li s 32 2.864658 2 H s + 52 2.872524 4 H s 102 2.854171 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.312382D-01 + Vector 73 Occ=0.000000D+00 E= 2.312456D-01 MO Center= 1.8D-01, -8.0D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.115139 1 Li s 98 -1.948721 6 Li s - 14 -1.821425 1 Li s 102 1.829209 6 Li s - 142 -1.086763 7 Li dxy 87 -1.078048 5 Li dyz - 7 0.979195 1 Li px 9 0.960974 1 Li pz - 95 0.709290 6 Li px 97 0.693754 6 Li pz + 10 2.111183 1 Li s 98 -1.953680 6 Li s + 102 1.838402 6 Li s 14 -1.825667 1 Li s + 142 -1.086752 7 Li dxy 87 -1.078043 5 Li dyz + 7 0.978760 1 Li px 9 0.960518 1 Li pz + 95 0.710627 6 Li px 97 0.695060 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.540470D-01 + Vector 74 Occ=0.000000D+00 E= 2.540489D-01 MO Center= -3.6D-01, -6.5D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.164617 1 Li s 73 -1.409621 5 Li s - 131 -1.340246 7 Li s 33 1.150818 2 H s - 53 1.117497 4 H s 10 -0.895803 1 Li s - 52 -0.886631 4 H s 26 0.880641 1 Li dxz - 32 -0.858559 2 H s 65 0.859803 5 Li s + 14 2.168486 1 Li s 73 -1.412342 5 Li s + 131 -1.342669 7 Li s 33 1.153214 2 H s + 53 1.119758 4 H s 10 -0.897025 1 Li s + 52 -0.886477 4 H s 26 0.880527 1 Li dxz + 32 -0.858299 2 H s 65 0.859916 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.801869D-01 + Vector 75 Occ=0.000000D+00 E= 2.802098D-01 MO Center= 1.8D-01, -3.5D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.589419 5 Li s 131 -5.564336 7 Li s - 69 -3.963031 5 Li s 127 3.974485 7 Li s - 32 -3.262114 2 H s 52 3.209022 4 H s - 33 -2.522836 2 H s 53 2.486317 4 H s - 123 2.451709 7 Li s 65 -2.423135 5 Li s + 73 5.606015 5 Li s 131 -5.580749 7 Li s + 69 -3.963185 5 Li s 127 3.974687 7 Li s + 32 -3.263997 2 H s 52 3.210678 4 H s + 33 -2.520932 2 H s 53 2.484173 4 H s + 123 2.451553 7 Li s 65 -2.422818 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.871237D-01 + Vector 76 Occ=0.000000D+00 E= 2.871497D-01 MO Center= 2.6D-01, -3.0D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.752991 6 Li s 69 -3.523806 5 Li s - 127 -3.519404 7 Li s 52 3.332914 4 H s - 32 3.288529 2 H s 65 -2.229993 5 Li s - 123 -2.204459 7 Li s 67 1.869407 5 Li py - 14 -1.849398 1 Li s 125 1.831754 7 Li py + 98 3.755168 6 Li s 69 -3.526609 5 Li s + 127 -3.522259 7 Li s 52 3.332199 4 H s + 32 3.287621 2 H s 65 -2.229161 5 Li s + 123 -2.203589 7 Li s 67 1.869470 5 Li py + 14 -1.858146 1 Li s 125 1.831729 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.010471D-01 + Vector 77 Occ=0.000000D+00 E= 3.010716D-01 MO Center= -3.1D-01, -4.5D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.099885 1 Li s 98 -4.152351 6 Li s - 14 -2.084097 1 Li s 69 -1.825473 5 Li s - 127 -1.807734 7 Li s 52 1.526823 4 H s - 32 1.483587 2 H s 25 1.398391 1 Li dxy - 28 1.393757 1 Li dyz 94 -1.369621 6 Li s + 10 6.102683 1 Li s 98 -4.155224 6 Li s + 14 -2.096419 1 Li s 69 -1.823727 5 Li s + 127 -1.805943 7 Li s 52 1.524692 4 H s + 32 1.481061 2 H s 25 1.398715 1 Li dxy + 28 1.394160 1 Li dyz 94 -1.368745 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.050113D-01 + Vector 78 Occ=0.000000D+00 E= 3.050332D-01 MO Center= 1.8D-01, -1.5D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.141818 5 Li s 131 -4.150744 7 Li s - 32 -2.898096 2 H s 52 2.857741 4 H s - 123 1.672308 7 Li s 65 -1.625137 5 Li s - 125 -1.353638 7 Li py 67 1.332993 5 Li py - 112 1.094013 6 Li dxx 117 -1.090593 6 Li dzz + 73 4.141489 5 Li s 131 -4.150673 7 Li s + 32 -2.896874 2 H s 52 2.856146 4 H s + 123 1.670591 7 Li s 65 -1.623039 5 Li s + 125 -1.353119 7 Li py 67 1.332207 5 Li py + 112 1.093686 6 Li dxx 117 -1.090274 6 Li dzz - Vector 79 Occ=0.000000D+00 E= 3.231709D-01 + Vector 79 Occ=0.000000D+00 E= 3.231910D-01 MO Center= -5.2D-01, -8.7D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.401037 1 Li dxy 28 -1.391294 1 Li dyz - 84 -0.868242 5 Li dxy 24 0.852587 1 Li dxx - 11 0.841066 1 Li px 145 0.837771 7 Li dyz - 29 -0.820557 1 Li dzz 13 -0.814423 1 Li pz - 7 0.807521 1 Li px 146 0.751432 7 Li dzz + 25 1.401057 1 Li dxy 28 -1.391213 1 Li dyz + 84 -0.868455 5 Li dxy 24 0.852703 1 Li dxx + 11 0.841322 1 Li px 145 0.837894 7 Li dyz + 29 -0.820409 1 Li dzz 13 -0.814570 1 Li pz + 7 0.807636 1 Li px 146 0.751460 7 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.307588D-01 - MO Center= 3.6D-03, 7.4D-01, -3.8D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.307477D-01 + MO Center= 3.8D-03, 7.4D-01, -3.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.837650 1 Li s 73 -1.701805 5 Li s - 131 -1.674341 7 Li s 65 1.344436 5 Li s - 123 1.340333 7 Li s 144 -1.019937 7 Li dyy - 86 -1.013822 5 Li dyy 127 1.002706 7 Li s - 69 0.958917 5 Li s 32 0.881718 2 H s + 14 2.832348 1 Li s 73 -1.707065 5 Li s + 131 -1.679063 7 Li s 65 1.344642 5 Li s + 123 1.340389 7 Li s 144 -1.018667 7 Li dyy + 86 -1.012639 5 Li dyy 127 1.001503 7 Li s + 69 0.957535 5 Li s 32 0.879065 2 H s - Vector 81 Occ=0.000000D+00 E= 3.355132D-01 + Vector 81 Occ=0.000000D+00 E= 3.355315D-01 MO Center= -1.4D-01, -9.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.802376 6 Li s 14 -9.204185 1 Li s - 98 -3.661994 6 Li s 10 3.295603 1 Li s - 26 2.587313 1 Li dxz 114 -2.460545 6 Li dxz - 95 2.156684 6 Li px 97 2.111574 6 Li pz - 7 1.932655 1 Li px 9 1.897806 1 Li pz + 102 10.833923 6 Li s 14 -9.234429 1 Li s + 98 -3.661804 6 Li s 10 3.299191 1 Li s + 26 2.588861 1 Li dxz 114 -2.461763 6 Li dxz + 95 2.158370 6 Li px 97 2.113252 6 Li pz + 7 1.935353 1 Li px 9 1.900548 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.427590D-01 - MO Center= 6.9D-02, 2.6D+00, 8.7D-02, r^2= 9.1D+00 + Vector 82 Occ=0.000000D+00 E= 3.427602D-01 + MO Center= 6.9D-02, 2.6D+00, 8.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.510984 1 Li s 73 -4.903613 5 Li s - 131 -4.885539 7 Li s 102 3.314911 6 Li s - 69 -2.846532 5 Li s 127 -2.835197 7 Li s - 43 2.218957 3 H s 65 -2.086291 5 Li s - 123 -2.080503 7 Li s 42 -1.918300 3 H s + 14 6.537348 1 Li s 73 -4.918132 5 Li s + 131 -4.899485 7 Li s 102 3.317571 6 Li s + 69 -2.849796 5 Li s 127 -2.838530 7 Li s + 43 2.220769 3 H s 65 -2.086565 5 Li s + 123 -2.080905 7 Li s 42 -1.918347 3 H s - Vector 83 Occ=0.000000D+00 E= 3.524767D-01 - MO Center= 1.1D-01, 1.2D-02, 7.5D-02, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.524867D-01 + MO Center= 1.1D-01, 1.2D-02, 7.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.239768 5 Li s 131 -6.227729 7 Li s - 32 2.737687 2 H s 52 -2.713832 4 H s - 33 2.482672 2 H s 53 -2.448679 4 H s - 86 1.829781 5 Li dyy 144 -1.826208 7 Li dyy - 65 -1.635016 5 Li s 123 1.616639 7 Li s + 73 6.246826 5 Li s 131 -6.235622 7 Li s + 32 2.739892 2 H s 52 -2.715907 4 H s + 33 2.479267 2 H s 53 -2.444756 4 H s + 86 1.830230 5 Li dyy 144 -1.826649 7 Li dyy + 65 -1.634302 5 Li s 123 1.615744 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.569700D-01 - MO Center= -8.6D-02, 5.2D-01, -4.5D-03, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.570258D-01 + MO Center= -8.5D-02, 5.1D-01, -4.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.819645 1 Li s 102 -2.295870 6 Li s - 131 -0.941724 7 Li s 69 -0.804086 5 Li s - 52 -0.773494 4 H s 127 -0.756710 7 Li s - 126 -0.752144 7 Li pz 32 -0.747082 2 H s - 73 -0.740913 5 Li s 66 -0.724853 5 Li px + 14 3.811493 1 Li s 102 -2.315215 6 Li s + 131 -0.928146 7 Li s 69 -0.798622 5 Li s + 52 -0.771803 4 H s 126 -0.751290 7 Li pz + 127 -0.751297 7 Li s 32 -0.745672 2 H s + 66 -0.724079 5 Li px 73 -0.727541 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.649385D-01 + Vector 85 Occ=0.000000D+00 E= 3.649655D-01 MO Center= 9.5D-01, -1.2D+00, 9.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.201655 6 Li s 14 -11.103877 1 Li s - 94 -2.760844 6 Li s 98 -2.398434 6 Li s - 103 -1.824542 6 Li px 105 -1.750514 6 Li pz - 131 -1.616028 7 Li s 15 -1.489468 1 Li px - 17 -1.420543 1 Li pz 95 1.426072 6 Li px + 102 14.214150 6 Li s 14 -11.114899 1 Li s + 94 -2.758280 6 Li s 98 -2.394815 6 Li s + 103 -1.825525 6 Li px 105 -1.751249 6 Li pz + 131 -1.617571 7 Li s 15 -1.490504 1 Li px + 17 -1.421334 1 Li pz 95 1.425658 6 Li px - Vector 86 Occ=0.000000D+00 E= 3.676596D-01 + Vector 86 Occ=0.000000D+00 E= 3.676800D-01 MO Center= -9.4D-02, 3.8D-02, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.565459 5 Li s 131 -5.407115 7 Li s - 52 2.274151 4 H s 32 -2.262655 2 H s - 65 -1.872586 5 Li s 123 1.855077 7 Li s - 69 -1.531357 5 Li s 127 1.500136 7 Li s - 68 -1.159002 5 Li pz 124 1.115805 7 Li px + 73 5.582537 5 Li s 131 -5.424219 7 Li s + 52 2.270553 4 H s 32 -2.259186 2 H s + 65 -1.874149 5 Li s 123 1.856500 7 Li s + 69 -1.532446 5 Li s 127 1.501257 7 Li s + 68 -1.158192 5 Li pz 124 1.114928 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.732497D-01 + Vector 87 Occ=0.000000D+00 E= 3.732611D-01 MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.266073 1 Li s 73 -5.128998 5 Li s - 131 -5.123004 7 Li s 10 -3.940218 1 Li s - 6 -3.557703 1 Li s 69 2.676717 5 Li s - 127 2.677651 7 Li s 94 -2.624290 6 Li s - 98 -2.291878 6 Li s 27 1.762780 1 Li dyy + 14 11.278970 1 Li s 73 -5.137271 5 Li s + 131 -5.131097 7 Li s 10 -3.940038 1 Li s + 6 -3.557749 1 Li s 69 2.677186 5 Li s + 127 2.678081 7 Li s 94 -2.624801 6 Li s + 98 -2.295017 6 Li s 27 1.762734 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.786594D-01 - MO Center= 4.3D-02, 1.6D-01, 1.0D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.786666D-01 + MO Center= 4.3D-02, 1.7D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.372380 5 Li s 131 -2.351557 7 Li s - 126 -1.164254 7 Li pz 66 1.156703 5 Li px - 76 0.684320 5 Li pz 132 -0.683319 7 Li px - 33 -0.673056 2 H s 62 -0.660763 5 Li px - 122 0.662616 7 Li pz 130 0.660402 7 Li pz + 73 2.372177 5 Li s 131 -2.351366 7 Li s + 126 -1.164492 7 Li pz 66 1.156957 5 Li px + 76 0.685318 5 Li pz 132 -0.684333 7 Li px + 33 -0.670221 2 H s 62 -0.660982 5 Li px + 122 0.662806 7 Li pz 70 -0.659178 5 Li px - Vector 89 Occ=0.000000D+00 E= 3.841547D-01 + Vector 89 Occ=0.000000D+00 E= 3.841723D-01 MO Center= -1.2D-01, -1.1D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.472839 1 Li s 94 -2.101707 6 Li s - 10 2.054474 1 Li s 102 -1.912041 6 Li s - 98 -1.583853 6 Li s 24 -1.497387 1 Li dxx - 29 -1.499863 1 Li dzz 27 -1.431208 1 Li dyy - 117 1.222159 6 Li dzz 112 1.215658 6 Li dxx + 6 2.473190 1 Li s 94 -2.104114 6 Li s + 10 2.055273 1 Li s 102 -1.902697 6 Li s + 98 -1.586771 6 Li s 24 -1.497594 1 Li dxx + 29 -1.500003 1 Li dzz 27 -1.431259 1 Li dyy + 117 1.223790 6 Li dzz 112 1.217356 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.024564D-01 + Vector 90 Occ=0.000000D+00 E= 4.024760D-01 MO Center= 7.6D-02, -9.8D-01, 7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.894479 2 H s 52 2.769671 4 H s - 14 -2.454683 1 Li s 73 1.991486 5 Li s - 131 1.922325 7 Li s 102 -1.742867 6 Li s - 67 1.661841 5 Li py 125 1.648522 7 Li py - 86 -1.437514 5 Li dyy 144 -1.426047 7 Li dyy + 32 2.895222 2 H s 52 2.769949 4 H s + 14 -2.451400 1 Li s 73 1.991971 5 Li s + 131 1.922255 7 Li s 102 -1.746936 6 Li s + 67 1.662163 5 Li py 125 1.648787 7 Li py + 86 -1.438536 5 Li dyy 144 -1.427015 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.099445D-01 - MO Center= -6.0D-02, -1.1D+00, -8.3D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.099620D-01 + MO Center= -5.9D-02, -1.1D+00, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.753681 4 H s 32 4.682941 2 H s - 131 -2.881193 7 Li s 73 2.798082 5 Li s - 97 -2.371917 6 Li pz 95 2.293822 6 Li px - 9 -1.917585 1 Li pz 7 1.866502 1 Li px - 117 1.101182 6 Li dzz 112 -1.061910 6 Li dxx + 52 -4.754971 4 H s 32 4.683938 2 H s + 131 -2.889286 7 Li s 73 2.805568 5 Li s + 97 -2.372764 6 Li pz 95 2.294539 6 Li px + 9 -1.919115 1 Li pz 7 1.867936 1 Li px + 117 1.101556 6 Li dzz 112 -1.062161 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.294797D-01 + Vector 92 Occ=0.000000D+00 E= 4.294953D-01 MO Center= 2.9D-01, -6.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.668242 6 Li s 26 1.595192 1 Li dxz - 96 1.389767 6 Li py 8 -1.192345 1 Li py - 66 -1.118688 5 Li px 52 -1.106863 4 H s - 126 -1.106169 7 Li pz 114 -1.080034 6 Li dxz - 83 1.054448 5 Li dxx 146 1.058775 7 Li dzz + 102 -1.676440 6 Li s 26 1.597456 1 Li dxz + 96 1.391464 6 Li py 8 -1.195061 1 Li py + 66 -1.119051 5 Li px 52 -1.103631 4 H s + 126 -1.106439 7 Li pz 114 -1.083604 6 Li dxz + 83 1.053380 5 Li dxx 146 1.057697 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.330858D-01 + Vector 93 Occ=0.000000D+00 E= 4.331044D-01 MO Center= -4.9D-01, -8.2D-01, -4.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 1.505797 6 Li dxz 52 -1.292203 4 H s - 8 1.266970 1 Li py 7 -1.246017 1 Li px - 32 -1.250909 2 H s 9 -1.241462 1 Li pz - 26 -1.104005 1 Li dxz 67 -1.104739 5 Li py - 97 -1.100103 6 Li pz 125 -1.102282 7 Li py + 114 1.503384 6 Li dxz 52 -1.294551 4 H s + 8 1.265056 1 Li py 32 -1.252853 2 H s + 7 -1.244386 1 Li px 9 -1.240021 1 Li pz + 67 -1.106725 5 Li py 26 -1.100694 1 Li dxz + 125 -1.104266 7 Li py 97 -1.097854 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.587938D-01 + Vector 94 Occ=0.000000D+00 E= 4.588112D-01 MO Center= 5.1D-02, -7.9D-01, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.994923 2 H s 52 -2.892210 4 H s - 67 -2.235232 5 Li py 125 2.206580 7 Li py - 33 -1.879267 2 H s 53 1.793511 4 H s - 86 1.723279 5 Li dyy 144 -1.697872 7 Li dyy - 88 1.523135 5 Li dzz 83 1.511872 5 Li dxx + 32 2.994554 2 H s 52 -2.891350 4 H s + 67 -2.234795 5 Li py 125 2.206102 7 Li py + 33 -1.883257 2 H s 53 1.797028 4 H s + 86 1.722706 5 Li dyy 144 -1.697268 7 Li dyy + 88 1.522789 5 Li dzz 83 1.511426 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.780679D-01 + Vector 95 Occ=0.000000D+00 E= 4.780417D-01 MO Center= -4.1D-02, -1.0D+00, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.952686 4 H s 33 4.872919 2 H s - 52 -3.668226 4 H s 32 -3.609949 2 H s - 69 -2.480501 5 Li s 127 -2.437077 7 Li s - 24 1.647914 1 Li dxx 98 -1.653150 6 Li s - 29 1.631021 1 Li dzz 7 1.503061 1 Li px + 53 4.956343 4 H s 33 4.876302 2 H s + 52 -3.667347 4 H s 32 -3.609216 2 H s + 69 -2.483921 5 Li s 127 -2.440378 7 Li s + 98 -1.653299 6 Li s 24 1.645059 1 Li dxx + 29 1.628195 1 Li dzz 7 1.500660 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.810941D-01 + Vector 96 Occ=0.000000D+00 E= 4.810924D-01 MO Center= -2.3D-01, -1.1D+00, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.537118 1 Li pz 7 2.418424 1 Li px - 95 -1.444821 6 Li px 97 1.426723 6 Li pz - 126 -1.394289 7 Li pz 66 1.373650 5 Li px - 28 -1.349077 1 Li dyz 25 1.319738 1 Li dxy - 145 1.065775 7 Li dyz 29 -1.055803 1 Li dzz + 9 -2.536985 1 Li pz 7 2.418060 1 Li px + 95 -1.445778 6 Li px 97 1.427608 6 Li pz + 126 -1.394548 7 Li pz 66 1.373780 5 Li px + 28 -1.349135 1 Li dyz 25 1.319724 1 Li dxy + 145 1.066104 7 Li dyz 29 -1.055684 1 Li dzz - Vector 97 Occ=0.000000D+00 E= 4.866886D-01 - MO Center= 7.7D-02, 1.2D+00, 8.2D-02, r^2= 9.4D+00 + Vector 97 Occ=0.000000D+00 E= 4.866871D-01 + MO Center= 7.6D-02, 1.2D+00, 8.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.051186 3 H s 149 -2.947664 8 H s - 102 -2.638391 6 Li s 43 -2.517437 3 H s - 150 2.367590 8 H s 95 2.019369 6 Li px - 97 2.008987 6 Li pz 112 -1.994844 6 Li dxx - 117 -1.985903 6 Li dzz 14 1.555280 1 Li s + 42 3.052954 3 H s 149 -2.949383 8 H s + 102 -2.646568 6 Li s 43 -2.519120 3 H s + 150 2.369376 8 H s 95 2.018266 6 Li px + 97 2.008024 6 Li pz 112 -1.993098 6 Li dxx + 117 -1.984196 6 Li dzz 14 1.563360 1 Li s - Vector 98 Occ=0.000000D+00 E= 5.215506D-01 + Vector 98 Occ=0.000000D+00 E= 5.215497D-01 MO Center= -6.8D-02, -3.1D-01, -5.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.872679 5 Li s 131 -2.856097 7 Li s - 33 -2.505899 2 H s 53 2.478785 4 H s - 32 2.330715 2 H s 52 -2.276297 4 H s - 123 -1.689768 7 Li s 65 1.675413 5 Li s - 95 1.014927 6 Li px 69 -0.995636 5 Li s + 73 2.877409 5 Li s 131 -2.860721 7 Li s + 33 -2.506934 2 H s 53 2.479699 4 H s + 32 2.324237 2 H s 52 -2.269589 4 H s + 123 -1.689227 7 Li s 65 1.674828 5 Li s + 95 1.014096 6 Li px 69 -0.996143 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.390962D-01 + MO Center= 6.0D-03, 5.4D-01, 4.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.594140 6 Li s 14 10.208064 1 Li s + 95 -2.945058 6 Li px 7 -2.905118 1 Li px + 97 -2.908573 6 Li pz 9 -2.867081 1 Li pz + 43 -2.853597 3 H s 150 2.751004 8 H s + 42 2.673750 3 H s 149 -2.659970 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.963705D-01 + MO Center= 3.4D-02, -2.6D-02, 2.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.767519 6 Li s 6 2.746565 1 Li s + 33 2.595029 2 H s 53 2.585079 4 H s + 102 1.586763 6 Li s 98 -1.516466 6 Li s + 112 -1.503399 6 Li dxx 117 -1.500318 6 Li dzz + 24 -1.341902 1 Li dxx 29 -1.348219 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.166711D-01 + MO Center= 3.9D-02, 1.4D+00, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.786091 5 Li s 131 -1.753205 7 Li s + 123 -1.671921 7 Li s 65 1.645912 5 Li s + 88 -1.034034 5 Li dzz 141 1.031558 7 Li dxx + 68 -1.004954 5 Li pz 124 0.986335 7 Li px + 146 0.926063 7 Li dzz 83 -0.914641 5 Li dxx + + Vector 102 Occ=0.000000D+00 E= 7.321979D-01 + MO Center= -4.1D-02, 5.6D-01, -5.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.988836 1 Li s 6 2.570670 1 Li s + 94 2.411603 6 Li s 73 -2.224933 5 Li s + 131 -2.178842 7 Li s 8 -1.899823 1 Li py + 27 -1.870225 1 Li dyy 29 -1.741039 1 Li dzz + 126 -1.706624 7 Li pz 24 -1.686661 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.400238D-01 + MO Center= -3.0D-02, -9.5D-01, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.331545 2 H s 52 -3.272075 4 H s + 24 0.796890 1 Li dxx 29 -0.701342 1 Li dzz + 117 0.697052 6 Li dzz 112 -0.640209 6 Li dxx + 7 0.636185 1 Li px 123 0.614351 7 Li s + 125 0.607494 7 Li py 65 -0.592224 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.640073D-01 + MO Center= 4.4D-02, -1.0D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875239 1 Li px 24 0.871689 1 Li dxx + 9 -0.848836 1 Li pz 112 0.831044 6 Li dxx + 29 -0.826655 1 Li dzz 117 -0.819634 6 Li dzz + 97 0.708180 6 Li pz 95 -0.686305 6 Li px + 37 -0.630964 2 H px 59 0.625974 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.814430D-01 + MO Center= 1.7D-02, -9.5D-01, 2.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.398258 1 Li s 102 -3.137033 6 Li s + 94 2.117524 6 Li s 7 -1.285730 1 Li px + 9 -1.276592 1 Li pz 95 -1.157830 6 Li px + 97 -1.140879 6 Li pz 6 -1.131648 1 Li s + 10 0.803082 1 Li s 43 -0.782399 3 H s + + Vector 106 Occ=0.000000D+00 E= 8.211483D-01 + MO Center= 8.9D-02, 2.1D+00, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.828205 8 H pz 49 -0.822712 3 H pz + 154 -0.781991 8 H px 47 0.773149 3 H px + 9 -0.533343 1 Li pz 7 0.454682 1 Li px + 95 -0.439709 6 Li px 97 0.420816 6 Li pz + 126 -0.403402 7 Li pz 66 0.370515 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.252064D-01 + MO Center= 1.3D-01, 2.0D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.244961 1 Li s 73 -1.259480 5 Li s + 131 -1.249219 7 Li s 7 -1.181725 1 Li px + 9 -1.135968 1 Li pz 149 -1.078755 8 H s + 148 0.895358 8 H s 123 -0.847412 7 Li s + 65 -0.809201 5 Li s 94 0.801830 6 Li s + + Vector 108 Occ=0.000000D+00 E= 8.405706D-01 + MO Center= 5.7D-02, 2.0D+00, 6.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.484993 6 Li s 73 -1.172141 5 Li s + 131 -1.165252 7 Li s 42 -1.100590 3 H s + 48 1.094748 3 H py 10 1.056446 1 Li s + 6 1.018695 1 Li s 95 0.894749 6 Li px + 97 0.873142 6 Li pz 52 -0.813298 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.638316D-01 + MO Center= -2.9D-01, -5.4D-01, 2.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.855677 2 H s 52 2.734855 4 H s + 123 -2.079086 7 Li s 33 -1.406776 2 H s + 65 -1.246582 5 Li s 53 -1.066717 4 H s + 94 -0.969284 6 Li s 95 0.894149 6 Li px + 97 0.873782 6 Li pz 38 0.775271 2 H py + + Vector 110 Occ=0.000000D+00 E= 8.670516D-01 + MO Center= 2.3D-01, -5.8D-01, -2.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.808704 4 H s 65 -2.738345 5 Li s + 32 -2.722401 2 H s 123 2.292299 7 Li s + 53 -1.215690 4 H s 67 1.188651 5 Li py + 87 1.117957 5 Li dyz 125 -1.102976 7 Li py + 142 -1.023920 7 Li dxy 58 0.929844 4 H py + + Vector 111 Occ=0.000000D+00 E= 8.877964D-01 + MO Center= 4.8D-02, -5.4D-01, -5.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.419306 5 Li s 123 2.287642 7 Li s + 83 -0.774002 5 Li dxx 88 -0.753499 5 Li dzz + 33 -0.736762 2 H s 146 -0.737167 7 Li dzz + 141 -0.729404 7 Li dxx 67 -0.713405 5 Li py + 87 -0.712409 5 Li dyz 53 -0.676105 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.096674D+00 + MO Center= -1.1D-01, 3.3D-01, -3.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.926605 7 Li dyz 78 0.916084 5 Li dxy + 136 -0.844676 7 Li dxy 81 0.809412 5 Li dyz + 145 0.576556 7 Li dyz 84 -0.573304 5 Li dxy + 142 0.495331 7 Li dxy 87 -0.474373 5 Li dyz + 9 -0.288827 1 Li pz 7 0.280666 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.109986D+00 + MO Center= -3.2D-02, 2.9D-01, -9.6D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.103643 6 Li s 78 -0.929178 5 Li dxy + 139 -0.903723 7 Li dyz 81 -0.866651 5 Li dyz + 136 -0.863888 7 Li dxy 10 -0.753005 1 Li s + 84 0.569857 5 Li dxy 145 0.553998 7 Li dyz + 150 -0.515477 8 H s 87 0.499747 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.113690D+00 + MO Center= 3.3D-02, 1.5D-01, 7.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.728647 6 Li pz 95 0.720635 6 Li px + 33 0.685428 2 H s 53 -0.669797 4 H s + 141 0.656981 7 Li dxx 88 -0.647844 5 Li dzz + 135 -0.649020 7 Li dxx 82 0.635201 5 Li dzz + 32 0.546035 2 H s 52 -0.545251 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.118345D+00 + MO Center= -3.0D-01, 1.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043136 2 H s 53 -0.962311 4 H s + 145 0.784704 7 Li dyz 9 -0.778743 1 Li pz + 84 -0.773362 5 Li dxy 7 0.758546 1 Li px + 139 -0.667949 7 Li dyz 78 0.654428 5 Li dxy + 140 -0.623076 7 Li dzz 77 0.611818 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.124309D+00 + MO Center= 1.4D-01, 1.1D-01, 7.0D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.949215 6 Li s 14 -0.963508 1 Li s + 53 -0.845283 4 H s 10 -0.826223 1 Li s + 33 -0.799780 2 H s 79 0.798241 5 Li dxz + 137 0.771423 7 Li dxz 73 0.753502 5 Li s + 94 0.731886 6 Li s 131 0.733498 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.130224D+00 + MO Center= -3.5D-01, -1.8D-01, -4.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.665430 1 Li s 6 1.421775 1 Li s + 102 -1.193956 6 Li s 53 -0.800541 4 H s + 98 -0.800334 6 Li s 33 -0.777254 2 H s + 73 0.768486 5 Li s 131 0.736904 7 Li s + 11 0.627125 1 Li px 13 0.609529 1 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.139479D+00 + MO Center= -7.9D-02, -1.7D-02, -6.4D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.204039 5 Li s 123 -2.178695 7 Li s + 127 -1.446278 7 Li s 69 1.433997 5 Li s + 131 1.248614 7 Li s 73 -1.213359 5 Li s + 137 -1.194587 7 Li dxz 79 1.182419 5 Li dxz + 143 0.835788 7 Li dxz 85 -0.822187 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.146357D+00 + MO Center= 5.0D-02, -5.9D-01, 2.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.056258 6 Li s 10 1.676651 1 Li s + 14 -1.576313 1 Li s 33 -1.505188 2 H s + 53 -1.478054 4 H s 73 1.409589 5 Li s + 131 1.371554 7 Li s 102 -1.307642 6 Li s + 69 -0.900571 5 Li s 127 -0.865746 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.160331D+00 + MO Center= 2.7D-01, -1.2D+00, 2.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.211585 6 Li s 6 -2.885463 1 Li s + 115 -1.420215 6 Li dyy 10 -1.406783 1 Li s + 27 1.242292 1 Li dyy 114 1.181404 6 Li dxz + 108 -1.048308 6 Li dxz 26 -0.987509 1 Li dxz + 98 0.984812 6 Li s 106 -0.811541 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.171236D+00 + MO Center= 5.8D-01, -7.2D-01, 5.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.372868 2 H s 53 -1.314231 4 H s + 107 0.941549 6 Li dxy 110 -0.926648 6 Li dyz + 131 0.808481 7 Li s 73 -0.790292 5 Li s + 127 -0.745082 7 Li s 113 -0.664962 6 Li dxy + 123 -0.656648 7 Li s 116 0.648209 6 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.177195D+00 + MO Center= -2.5D-01, -1.0D+00, -2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.159287 5 Li s 127 2.154846 7 Li s + 123 1.727976 7 Li s 65 1.708565 5 Li s + 98 -1.653912 6 Li s 94 -1.484160 6 Li s + 33 -0.993925 2 H s 53 -0.988643 4 H s + 20 -0.927457 1 Li dxz 26 0.832520 1 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.182333D+00 + MO Center= -7.1D-01, -1.2D+00, -7.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.118367 1 Li dxy 22 -1.111420 1 Li dyz + 25 -0.909833 1 Li dxy 28 0.906841 1 Li dyz + 53 -0.817655 4 H s 33 0.730988 2 H s + 65 0.719846 5 Li s 113 0.588569 6 Li dxy + 107 -0.584447 6 Li dxy 123 -0.562075 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.191547D+00 + MO Center= -1.0D-01, -1.1D+00, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.744830 6 Li s 6 -1.583836 1 Li s + 10 -1.502308 1 Li s 14 1.507901 1 Li s + 102 -1.326384 6 Li s 98 1.057447 6 Li s + 148 0.947677 8 H s 41 -0.919564 3 H s + 114 0.924140 6 Li dxz 19 0.805480 1 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.208157D+00 + MO Center= 3.4D-01, -8.8D-01, 3.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.017038 1 Li s 65 0.967439 5 Li s + 123 0.957413 7 Li s 108 0.868095 6 Li dxz + 94 0.762489 6 Li s 107 0.652468 6 Li dxy + 110 0.654789 6 Li dyz 114 -0.608888 6 Li dxz + 20 -0.570569 1 Li dxz 82 -0.560874 5 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.217784D+00 + MO Center= -3.9D-01, -6.1D-01, -3.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.677933 7 Li s 65 1.640545 5 Li s + 32 1.216735 2 H s 52 1.201762 4 H s + 94 1.044341 6 Li s 53 -0.760209 4 H s + 33 -0.754731 2 H s 144 -0.756892 7 Li dyy + 86 -0.735323 5 Li dyy 19 -0.689341 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.268465D+00 + MO Center= 4.8D-01, -8.2D-01, 4.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.426206 5 Li s 123 -2.324161 7 Li s + 83 -1.050683 5 Li dxx 146 1.024520 7 Li dzz + 86 -0.941999 5 Li dyy 144 0.906735 7 Li dyy + 88 -0.899608 5 Li dzz 141 0.873198 7 Li dxx + 110 0.795043 6 Li dyz 107 -0.782795 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.286315D+00 + MO Center= -8.2D-01, -1.0D+00, -7.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.111352 7 Li s 65 -1.117380 5 Li s + 144 -0.759279 7 Li dyy 18 0.742664 1 Li dxx + 141 -0.738770 7 Li dxx 19 0.734751 1 Li dxy + 23 -0.729737 1 Li dzz 33 -0.699880 2 H s + 140 -0.639474 7 Li dzz 146 -0.634624 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.286876D+00 + MO Center= -9.0D-02, -1.0D+00, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.045737 5 Li s 123 2.553389 7 Li s + 20 1.315905 1 Li dxz 14 1.265174 1 Li s + 10 -1.172961 1 Li s 73 -1.161553 5 Li s + 108 1.143520 6 Li dxz 69 1.071529 5 Li s + 131 -1.054591 7 Li s 127 0.981327 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.310054D+00 + MO Center= 1.3D-01, 2.3D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.057722 3 H s 148 -6.077771 8 H s + 47 2.762631 3 H px 154 2.768551 8 H px + 49 2.725210 3 H pz 156 2.731888 8 H pz + 6 -1.904403 1 Li s 102 -1.599464 6 Li s + 94 1.585663 6 Li s 14 1.511151 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.322921D+00 + MO Center= 2.5D-01, -8.0D-01, 2.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.883443 7 Li s 65 0.803199 5 Li s + 106 -0.641538 6 Li dxx 111 0.643199 6 Li dzz + 138 0.626379 7 Li dyy 80 -0.613251 5 Li dyy + 139 0.557520 7 Li dyz 78 -0.532292 5 Li dxy + 141 0.526476 7 Li dxx 88 -0.500538 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.341603D+00 + MO Center= 1.8D-02, -5.0D-01, -2.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.827948 1 Li s 65 1.754804 5 Li s + 123 1.730619 7 Li s 94 1.481805 6 Li s + 88 -1.000881 5 Li dzz 83 -0.974863 5 Li dxx + 141 -0.974814 7 Li dxx 146 -0.967504 7 Li dzz + 14 -0.858902 1 Li s 80 -0.841427 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.453437D+00 + MO Center= -1.7D-01, -2.0D-01, -1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.123098 7 Li s 65 12.987162 5 Li s + 6 10.342435 1 Li s 94 8.106765 6 Li s + 141 -4.395217 7 Li dxx 144 -4.409740 7 Li dyy + 86 -4.367832 5 Li dyy 88 -4.355147 5 Li dzz + 146 -4.375017 7 Li dzz 83 -4.323824 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.488398D+00 + MO Center= -8.1D-02, 5.0D-01, -8.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.856153 5 Li s 123 -16.818408 7 Li s + 86 -5.634036 5 Li dyy 144 5.615165 7 Li dyy + 83 -5.585088 5 Li dxx 88 -5.611044 5 Li dzz + 141 5.593696 7 Li dxx 146 5.582276 7 Li dzz + 61 -2.886097 5 Li s 119 2.879421 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.538477D+00 + MO Center= 8.9D-01, -1.1D+00, 8.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.308615 6 Li s 65 -8.036814 5 Li s + 123 -7.984133 7 Li s 112 -7.417233 6 Li dxx + 117 -7.408393 6 Li dzz 115 -7.208260 6 Li dyy + 6 4.749531 1 Li s 90 -3.677255 6 Li s + 109 -3.614062 6 Li dyy 106 -3.477772 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.551503D+00 + MO Center= -8.6D-01, -1.2D+00, -8.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 21.270084 1 Li s 94 -7.901031 6 Li s + 24 -7.603944 1 Li dxx 29 -7.594084 1 Li dzz + 27 -7.222653 1 Li dyy 65 -5.686110 5 Li s + 123 -5.559768 7 Li s 2 -3.726358 1 Li s + 21 -3.686942 1 Li dyy 18 -3.527112 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.254436D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.382477 1 Li s 73 -1.972039 5 Li s + 131 -1.966634 7 Li s 148 1.588834 8 H s + 41 1.494818 3 H s 102 1.376828 6 Li s + 42 -1.273218 3 H s 149 -1.241284 8 H s + 147 -1.132184 8 H s 40 -1.117268 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.321134D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.642489 3 H s 148 -3.605055 8 H s + 102 3.350860 6 Li s 14 -2.962633 1 Li s + 42 -2.151062 3 H s 149 2.099359 8 H s + 43 1.699153 3 H s 150 -1.629277 8 H s + 40 -1.117116 3 H s 147 1.097550 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.375715D+00 + MO Center= 9.4D-03, -1.2D+00, -3.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.124420 2 H s 52 -3.118835 4 H s + 31 -2.001189 2 H s 51 2.004278 4 H s + 53 1.314294 4 H s 33 -1.301204 2 H s + 30 1.164632 2 H s 50 -1.166571 4 H s + 73 0.572948 5 Li s 131 -0.574702 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.384621D+00 + MO Center= 2.5D-03, -1.1D+00, -3.1D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.773508 2 H s 52 2.760090 4 H s + 33 -2.036068 2 H s 53 -2.035993 4 H s + 31 -2.005644 2 H s 51 -2.002004 4 H s + 30 1.171928 2 H s 50 1.170151 4 H s + 6 0.828561 1 Li s 69 0.715713 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.183094D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.651287 3 H s 148 0.648138 8 H s + 44 0.527031 3 H px 46 0.520225 3 H pz + 151 -0.521545 8 H px 153 -0.514332 8 H pz + 14 0.496026 1 Li s 42 -0.471929 3 H s + 73 -0.444267 5 Li s 131 -0.443756 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.614986D+00 + MO Center= 1.2D-01, 2.5D+00, 1.4D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.889937 5 Li s 123 -0.879489 7 Li s + 153 0.613062 8 H pz 46 0.604513 3 H pz + 151 -0.604646 8 H px 44 -0.596660 3 H px + 49 -0.340188 3 H pz 156 -0.341308 8 H pz + 47 0.335902 3 H px 154 0.336512 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.676501D+00 + MO Center= 1.4D-01, 2.4D+00, 1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.533982 5 Li s 123 1.537955 7 Li s + 152 0.896462 8 H py 45 0.806862 3 H py + 6 -0.715156 1 Li s 88 -0.715148 5 Li dzz + 141 -0.707720 7 Li dxx 146 -0.707331 7 Li dzz + 83 -0.700826 5 Li dxx 86 -0.569547 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.772017D+00 + MO Center= -8.5D-04, -1.1D+00, -4.9D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.396373 2 H s 52 -1.387808 4 H s + 65 0.677195 5 Li s 35 -0.666038 2 H py + 123 -0.661315 7 Li s 55 0.656938 4 H py + 38 0.499804 2 H py 58 -0.493950 4 H py + 56 0.447840 4 H pz 34 -0.440753 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.792661D+00 + MO Center= 1.1D-01, 2.4D+00, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.638454 3 H pz 153 0.635489 8 H pz + 44 0.629815 3 H px 151 -0.627351 8 H px + 49 0.479005 3 H pz 156 -0.476594 8 H pz + 47 -0.472899 3 H px 154 0.470575 8 H px + 32 -0.170188 2 H s 52 0.161623 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.794532D+00 + MO Center= 3.7D-02, 8.2D-01, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.363416 6 Li s 45 -0.746889 3 H py + 10 0.682547 1 Li s 102 -0.650148 6 Li s + 14 0.623916 1 Li s 6 -0.571349 1 Li s + 152 0.571003 8 H py 48 0.553489 3 H py + 98 -0.476496 6 Li s 52 -0.465211 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.819957D+00 + MO Center= 9.6D-02, 4.0D-01, 7.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.038510 6 Li s 65 -0.852309 5 Li s + 52 0.845964 4 H s 123 -0.842176 7 Li s + 32 0.835307 2 H s 14 -0.764386 1 Li s + 152 0.633494 8 H py 95 0.598471 6 Li px + 97 0.595275 6 Li pz 6 -0.578061 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.823502D+00 + MO Center= -1.8D-02, -9.9D-01, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.329680 1 Li s 6 -1.028607 1 Li s + 32 0.986742 2 H s 52 0.989990 4 H s + 65 -0.951630 5 Li s 123 -0.953255 7 Li s + 102 -0.867456 6 Li s 7 -0.658621 1 Li px + 9 -0.642013 1 Li pz 54 0.619510 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.850904D+00 + MO Center= -1.2D-02, -1.1D+00, 2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.805784 2 H pz 54 -0.799631 4 H px + 39 -0.626820 2 H pz 57 0.621811 4 H px + 9 -0.425894 1 Li pz 7 0.407533 1 Li px + 34 0.367738 2 H px 56 -0.336918 4 H pz + 37 -0.282580 2 H px 29 -0.268356 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.893159D+00 + MO Center= 9.2D-03, -1.2D+00, -1.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.704332 4 H pz 34 0.699552 2 H px + 55 0.589966 4 H py 59 0.584918 4 H pz + 35 -0.580104 2 H py 37 -0.580596 2 H px + 58 -0.524066 4 H py 38 0.514779 2 H py + 131 0.470344 7 Li s 73 -0.467941 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.957357D+00 + MO Center= 1.4D-02, -1.2D+00, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.970766 6 Li s 6 0.750991 1 Li s + 56 0.643804 4 H pz 34 0.637305 2 H px + 59 -0.586005 4 H pz 37 -0.579937 2 H px + 36 -0.565354 2 H pz 54 -0.546489 4 H px + 39 0.514962 2 H pz 57 0.498197 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.307298D+00 + MO Center= -1.9D-01, 4.3D-01, 2.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.303821 7 Li s 65 3.131534 5 Li s + 118 1.188527 7 Li s 60 -1.122857 5 Li s + 119 -0.948284 7 Li s 61 0.894397 5 Li s + 141 0.845827 7 Li dxx 144 0.844070 7 Li dyy + 146 0.844514 7 Li dzz 73 0.836947 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.315666D+00 + MO Center= 2.6D-02, 3.2D-01, -1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.032330 5 Li s 123 2.852743 7 Li s + 60 -1.151820 5 Li s 118 -1.087022 7 Li s + 6 -0.941646 1 Li s 61 0.946290 5 Li s + 119 0.894339 7 Li s 94 0.807185 6 Li s + 86 -0.745157 5 Li dyy 88 -0.723641 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.336933D+00 + MO Center= -9.1D-02, -1.3D+00, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.236326 1 Li s 94 -3.138780 6 Li s + 1 -1.133666 1 Li s 89 1.064379 6 Li s + 2 0.891001 1 Li s 27 -0.846094 1 Li dyy + 24 -0.833971 1 Li dxx 29 -0.835366 1 Li dzz + 90 -0.824111 6 Li s 112 0.805858 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.382719D+00 + MO Center= 2.1D-02, -1.4D+00, 1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.973217 6 Li s 6 2.852768 1 Li s + 89 -1.151105 6 Li s 1 -1.104995 1 Li s + 90 0.949986 6 Li s 2 0.915455 1 Li s + 112 -0.796642 6 Li dxx 117 -0.796634 6 Li dzz + 115 -0.755818 6 Li dyy 24 -0.744988 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.988948D+00 + MO Center= 1.2D-01, 2.5D+00, 1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.597442 8 H s 41 1.588981 3 H s + 102 -0.977685 6 Li s 47 0.955397 3 H px + 154 0.956432 8 H px 49 0.942471 3 H pz + 156 0.943605 8 H pz 14 0.936509 1 Li s + 44 -0.820404 3 H px 151 -0.820882 8 H px alpha - beta orbital overlaps @@ -61641,52 +96552,52 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 9 8 - overlap 1.000 1.000 1.000 1.000 0.999 0.996 0.998 0.903 0.656 0.726 + overlap 1.000 1.000 1.000 1.000 0.999 0.996 0.998 0.903 0.660 0.731 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 11 14 15 16 17 21 18 20 - overlap 0.740 0.954 0.624 0.675 0.981 0.893 0.629 0.538 0.789 0.810 + overlap 0.740 0.954 0.624 0.674 0.981 0.893 0.629 0.534 0.795 0.807 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 19 26 27 29 25 23 28 29 30 - overlap 0.565 0.869 0.879 0.574 0.536 0.645 0.756 0.757 0.692 0.978 + beta 23 19 26 27 29 25 23 28 29 30 + overlap 0.554 0.871 0.876 0.594 0.533 0.667 0.730 0.760 0.675 0.972 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 34 35 36 37 38 40 39 - overlap 0.839 0.973 0.742 0.789 0.637 0.752 0.816 0.892 0.890 0.929 + beta 32 31 33 34 35 35 37 38 40 39 + overlap 0.844 0.974 0.761 0.625 0.629 0.621 0.707 0.862 0.915 0.937 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 48 46 47 50 49 - overlap 0.905 0.870 0.777 0.815 0.934 0.728 0.652 0.908 0.907 0.962 + overlap 0.920 0.869 0.785 0.823 0.931 0.734 0.650 0.909 0.908 0.962 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 54 53 55 56 52 58 57 59 60 - overlap 0.668 0.629 0.945 0.811 0.879 0.690 0.873 0.707 0.843 0.931 + overlap 0.677 0.633 0.945 0.807 0.880 0.693 0.873 0.708 0.843 0.931 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.790 0.768 0.839 0.861 0.965 0.969 0.951 0.919 0.955 0.981 + overlap 0.790 0.768 0.839 0.861 0.965 0.969 0.950 0.918 0.955 0.980 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 81 - overlap 0.969 0.949 0.954 0.944 0.957 0.753 0.749 0.848 0.863 0.721 + overlap 0.968 0.949 0.954 0.944 0.957 0.753 0.750 0.849 0.864 0.720 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 90 - overlap 0.626 0.769 0.989 0.984 0.778 0.944 0.935 0.743 0.742 0.778 + overlap 0.628 0.769 0.989 0.984 0.778 0.944 0.935 0.743 0.742 0.777 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 97 94 95 96 99 98 100 - overlap 0.986 0.908 0.897 0.829 0.997 0.909 0.995 0.991 0.997 0.995 + overlap 0.986 0.908 0.896 0.829 0.997 0.910 0.995 0.991 0.997 0.995 alpha 101 102 103 104 105 106 107 108 109 110 @@ -61696,22 +96607,22 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 115 113 117 114 118 116 119 123 - overlap 0.998 0.874 0.896 0.819 0.732 0.695 0.817 0.732 0.644 0.811 + overlap 0.998 0.873 0.895 0.818 0.731 0.694 0.816 0.730 0.643 0.813 alpha 121 122 123 124 125 126 127 128 129 130 - beta 120 122 121 124 125 126 127 129 130 128 - overlap 0.730 0.564 0.605 0.906 0.747 0.773 0.962 0.974 0.985 0.943 + beta 120 121 121 124 125 126 127 129 130 128 + overlap 0.731 0.611 0.555 0.906 0.750 0.777 0.962 0.975 0.984 0.943 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 137 138 139 140 - overlap 0.971 0.995 0.979 0.997 0.938 0.956 0.862 0.858 1.000 1.000 + overlap 0.971 0.995 0.979 0.997 0.938 0.956 0.846 0.842 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 0.998 0.999 0.994 0.990 0.991 0.976 0.981 0.987 0.999 1.000 + overlap 0.998 0.999 0.994 0.990 0.991 0.976 0.980 0.986 0.999 1.000 alpha 151 152 153 154 155 156 @@ -61726,13 +96637,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.07783852 y = -0.67279792 z = -0.07935804 + x = -0.07777034 y = -0.67246873 z = -0.07928470 moments of inertia (a.u.) ------------------ - 398.080625326037 0.790502801199 102.884719676172 - 0.790502801199 481.069488351458 1.297484925864 - 102.884719676172 1.297484925864 394.407689402520 + 398.025971563721 0.789530295392 102.865855748832 + 0.789530295392 480.991197035646 1.295098911546 + 102.865855748832 1.295098911546 394.351895433938 Multipole analysis of the density --------------------------------- @@ -61741,20 +96652,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.260588 0.896374 0.164755 -0.800542 - 1 0 1 0 0.075394 3.148626 3.223032 -6.296265 - 1 0 0 1 0.270736 0.902752 0.179470 -0.811486 + 1 1 0 0 0.259915 0.895039 0.164689 -0.799813 + 1 0 1 0 0.075730 3.146331 3.222147 -6.292748 + 1 0 0 1 0.270128 0.901427 0.179402 -0.810702 - 2 2 0 0 -3.392740 -63.919396 -46.577727 107.104383 - 2 1 1 0 0.735113 0.041347 -0.876119 1.569885 - 2 1 0 1 -11.853965 14.977741 21.238093 -48.069799 - 2 0 2 0 -8.316628 -59.843761 -53.047110 104.574243 - 2 0 1 1 0.661077 0.039273 -0.900369 1.522172 - 2 0 0 2 -3.030990 -64.545201 -47.295039 108.809250 + 2 2 0 0 -3.394796 -63.910356 -46.574196 107.089757 + 2 1 1 0 0.733750 0.040738 -0.875455 1.568466 + 2 1 0 1 -11.850493 14.976068 21.237810 -48.064370 + 2 0 2 0 -8.316718 -59.832740 -53.037544 104.553567 + 2 0 1 1 0.659713 0.038302 -0.900097 1.521507 + 2 0 0 2 -3.033270 -64.536721 -47.291641 108.795091 Line search: - step= 1.00 grad=-3.0D-04 hess= 3.0D-05 energy= -29.691600 mode=restrict - new step= 4.00 predicted energy= -29.692040 + step= 1.00 grad=-3.0D-04 hess= 3.0D-05 energy= -29.691598 mode=restrict + new step= 4.00 predicted energy= -29.692033 -------- Step 14 @@ -61768,14 +96679,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.19942244 -1.46038591 -1.18895275 - 2 h 1.0000 -1.05576947 -1.14927283 1.08750426 - 3 h 1.0000 -0.16487775 2.64603763 -0.14644851 - 4 h 1.0000 1.08316787 -1.14252845 -1.07998552 - 5 li 3.0000 1.70899642 0.38665576 -1.95088831 - 6 li 3.0000 1.14689179 -1.52521001 1.12098962 - 7 li 3.0000 -1.92422560 0.37122214 1.74626380 - 8 h 1.0000 0.42998566 2.58367378 0.44047687 + 1 li 3.0000 -1.19935155 -1.46010252 -1.18888589 + 2 h 1.0000 -1.05636896 -1.14947616 1.08794946 + 3 h 1.0000 -0.16503142 2.64552180 -0.14659675 + 4 h 1.0000 1.08361875 -1.14274042 -1.08059530 + 5 li 3.0000 1.70900084 0.38709290 -1.95049162 + 6 li 3.0000 1.14681027 -1.52495098 1.12091252 + 7 li 3.0000 -1.92383208 0.37166382 1.74627647 + 8 h 1.0000 0.42990066 2.58318367 0.44039059 Atomic Mass ----------- @@ -61784,13 +96695,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.4682299093 + Effective nuclear repulsion energy (a.u.) 17.4687329593 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.9652212659 -7.0774848058 -0.9755064017 + -0.9637574863 -7.0721133114 -0.9739980033 NWChem DFT Module @@ -61824,9 +96735,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -61850,7 +96761,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -61862,2002 +96773,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 979.6 - Time prior to 1st pass: 979.7 + Time after variat. SCF: 69.4 + Time prior to 1st pass: 69.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000019580325 + Grid integrated density: 15.000019561287 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6916985881 -4.72D+01 1.03D-03 1.20D-04 983.9 + d= 0,ls=0.0,diis 1 -29.6916929266 -4.72D+01 1.03D-03 1.20D-04 69.7 2.12D-04 1.02D-04 - Grid integrated density: 15.000019187853 + Grid integrated density: 15.000019168281 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6918392085 -1.41D-04 1.36D-03 1.02D-04 988.0 - 7.99D-05 4.39D-05 - Grid integrated density: 15.000019705077 + d= 0,ls=0.0,diis 2 -29.6918334974 -1.41D-04 1.35D-03 1.01D-04 69.9 + 7.98D-05 4.36D-05 + Grid integrated density: 15.000019686326 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6916828533 1.56D-04 1.09D-03 1.35D-04 992.4 - 5.33D-05 6.55D-05 - Grid integrated density: 15.000019635335 + d= 0,ls=0.0,diis 3 -29.6916769173 1.57D-04 1.09D-03 1.35D-04 70.1 + 5.32D-05 6.53D-05 + Grid integrated density: 15.000019613905 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6919494689 -2.67D-04 3.53D-04 2.87D-05 996.7 - 2.47D-05 1.18D-05 - Grid integrated density: 15.000019624493 + d= 0,ls=0.0,diis 4 -29.6919427330 -2.66D-04 3.53D-04 2.86D-05 70.3 + 2.46D-05 1.18D-05 + Grid integrated density: 15.000019603147 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6920027357 -5.33D-05 1.11D-04 3.34D-06 1000.9 - 1.79D-05 2.14D-06 - Grid integrated density: 15.000019722534 + d= 0,ls=0.0,diis 5 -29.6919958916 -5.32D-05 1.10D-04 3.33D-06 70.6 + 1.78D-05 2.13D-06 + Grid integrated density: 15.000019701204 Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6920077321 -5.00D-06 9.19D-05 5.37D-07 1005.0 - 7.87D-06 2.43D-07 - Grid integrated density: 15.000019750508 + d= 0,ls=0.0,diis 6 -29.6920008602 -4.97D-06 9.12D-05 5.33D-07 70.8 + 7.84D-06 2.41D-07 + Grid integrated density: 15.000019728941 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6920087471 -1.02D-06 7.68D-05 1.60D-07 1009.1 - 5.30D-06 7.64D-08 - Grid integrated density: 15.000019765172 + d= 0,ls=0.0,diis 7 -29.6920018650 -1.00D-06 5.62D-05 1.59D-07 71.0 + 5.63D-06 7.56D-08 + Grid integrated density: 15.000019743702 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -29.6920077181 1.03D-06 7.03D-05 5.98D-07 1013.2 - 3.33D-06 3.02D-07 - Grid integrated density: 15.000019757547 + d= 0,ls=0.0,diis 8 -29.6920023509 -4.86D-07 3.09D-05 3.67D-08 71.3 + 3.12D-06 1.51D-08 + Grid integrated density: 15.000019750693 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -29.6920090415 -1.32D-06 2.74D-05 1.09D-07 1017.3 - 2.33D-06 4.91D-08 - Grid integrated density: 15.000019763841 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 10 -29.6920092554 -2.14D-07 3.15D-05 2.58D-08 1021.7 - 3.38D-06 1.40D-08 - Grid integrated density: 15.000019774780 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 11 -29.6920093500 -9.47D-08 4.86D-06 2.79D-09 1025.8 - 5.24D-07 1.68D-09 + d= 0,ls=0.0,diis 9 -29.6920024503 -9.95D-08 8.61D-06 5.77D-09 71.5 + 9.40D-07 3.05D-09 - Total DFT energy = -29.692009350036 - One electron energy = -73.617064614635 - Coulomb energy = 32.285147769731 - Exchange-Corr. energy = -5.828322414389 - Nuclear repulsion energy = 17.468229909257 + Total DFT energy = -29.692002450336 + One electron energy = -73.617921927361 + Coulomb energy = 32.285500151921 + Exchange-Corr. energy = -5.828313634244 + Nuclear repulsion energy = 17.468732959347 - Numeric. integr. density = 15.000019774780 + Numeric. integr. density = 15.000019750693 - Total iterative time = 46.2s + Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.784626D+00 + Vector 1 Occ=1.000000D+00 E=-1.784650D+00 MO Center= -1.9D+00, 3.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587007 7 Li s 119 0.436565 7 Li s + 118 0.587006 7 Li s 119 0.436566 7 Li s + 123 0.083950 7 Li s 144 -0.036186 7 Li dyy + 141 -0.035005 7 Li dxx 146 -0.034317 7 Li dzz + 73 0.033501 5 Li s 131 -0.025601 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.784135D+00 + Vector 2 Occ=1.000000D+00 E=-1.784134D+00 MO Center= 1.7D+00, 3.9D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587003 5 Li s 61 0.436537 5 Li s + 60 0.587002 5 Li s 61 0.436537 5 Li s + 65 0.084042 5 Li s 86 -0.036300 5 Li dyy + 88 -0.035109 5 Li dzz 83 -0.034313 5 Li dxx + 131 0.033455 7 Li s 73 -0.025598 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.762040D+00 + Vector 3 Occ=1.000000D+00 E=-1.762059D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587999 6 Li s 90 0.430871 6 Li s + 89 0.587999 6 Li s 90 0.430874 6 Li s + 94 0.125361 6 Li s 112 -0.048616 6 Li dxx + 117 -0.048568 6 Li dzz 115 -0.046829 6 Li dyy + 102 -0.027206 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758422D+00 + Vector 4 Occ=1.000000D+00 E=-1.758445D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588160 1 Li s 2 0.431182 1 Li s + 1 0.588160 1 Li s 2 0.431181 1 Li s + 6 0.117682 1 Li s 24 -0.047167 1 Li dxx + 29 -0.047130 1 Li dzz 27 -0.045994 1 Li dyy + 10 0.027883 1 Li s 14 -0.027738 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.977430D-01 + Vector 5 Occ=1.000000D+00 E=-3.977744D-01 MO Center= 1.3D-01, 2.6D+00, 1.4D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240564 3 H s 148 0.241634 8 H s - 42 0.203187 3 H s 149 0.190533 8 H s - 40 0.181418 3 H s 147 0.181097 8 H s + 41 0.240551 3 H s 148 0.241614 8 H s + 42 0.203174 3 H s 149 0.190560 8 H s + 40 0.181409 3 H s 147 0.181088 8 H s + 14 -0.110643 1 Li s 73 0.099229 5 Li s + 131 0.098667 7 Li s 102 -0.082046 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.920255D-01 - MO Center= -2.1D-03, -1.0D+00, -8.7D-04, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.920122D-01 + MO Center= -2.7D-03, -1.0D+00, -3.6D-04, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.235615 2 H s 52 0.234105 4 H s - 6 0.221082 1 Li s 94 0.218606 6 Li s - 31 0.167380 2 H s 51 0.166449 4 H s + 32 0.235644 2 H s 52 0.233983 4 H s + 6 0.221133 1 Li s 94 0.218617 6 Li s + 31 0.167418 2 H s 51 0.166381 4 H s + 65 0.139007 5 Li s 123 0.138810 7 Li s + 30 0.112386 2 H s 50 0.111780 4 H s - Vector 7 Occ=1.000000D+00 E=-2.576587D-01 - MO Center= 8.5D-03, -1.1D+00, -9.2D-03, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.576820D-01 + MO Center= 9.0D-03, -1.1D+00, -9.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.262878 2 H s 52 -0.263467 4 H s - 31 0.189416 2 H s 51 -0.190187 4 H s - 65 -0.170924 5 Li s 123 0.169583 7 Li s + 32 0.262758 2 H s 52 -0.263450 4 H s + 31 0.189369 2 H s 51 -0.190217 4 H s + 65 -0.170935 5 Li s 123 0.169512 7 Li s + 50 -0.124093 4 H s 30 0.123462 2 H s + 97 0.067664 6 Li pz 61 0.066146 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.597731D-01 + Vector 8 Occ=1.000000D+00 E=-1.597881D-01 MO Center= -4.6D-01, -2.2D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.553566 6 Li s 14 -0.522795 1 Li s - 10 -0.482428 1 Li s 98 0.458100 6 Li s - 6 -0.261313 1 Li s 94 0.239794 6 Li s + 102 0.553912 6 Li s 14 -0.522798 1 Li s + 10 -0.482880 1 Li s 98 0.458708 6 Li s + 6 -0.261303 1 Li s 94 0.239732 6 Li s + 150 0.133112 8 H s 69 -0.130418 5 Li s + 127 -0.127181 7 Li s 66 0.118861 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.488074D-01 - MO Center= 4.5D-01, 5.4D-01, 6.6D-01, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.488195D-01 + MO Center= 4.5D-01, 5.4D-01, 6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.420470 1 Li s 127 0.261765 7 Li s - 69 0.242725 5 Li s 123 0.189458 7 Li s - 65 0.177256 5 Li s + 10 0.420536 1 Li s 127 0.261843 7 Li s + 69 0.242013 5 Li s 123 0.189782 7 Li s + 65 0.177029 5 Li s 12 0.134119 1 Li py + 130 0.122795 7 Li pz 33 -0.121997 2 H s + 53 -0.121272 4 H s 97 0.120397 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.436383D-01 - MO Center= -1.0D-01, 1.2D+00, -2.5D-01, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-1.436506D-01 + MO Center= -9.5D-02, 1.2D+00, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.413331 7 Li s 73 0.411250 5 Li s - 69 0.396393 5 Li s 127 -0.380464 7 Li s - 65 0.215114 5 Li s 123 -0.208821 7 Li s + 131 -0.415380 7 Li s 73 0.413306 5 Li s + 69 0.396243 5 Li s 127 -0.379618 7 Li s + 65 0.215307 5 Li s 123 -0.208680 7 Li s + 71 0.146445 5 Li py 129 -0.141969 7 Li py + 68 -0.118155 5 Li pz 124 0.116379 7 Li px - Vector 11 Occ=0.000000D+00 E=-1.256762D-01 - MO Center= 9.3D-02, -1.1D+00, 6.3D-02, r^2= 1.8D+01 + Vector 11 Occ=0.000000D+00 E=-1.256766D-01 + MO Center= 9.4D-02, -1.1D+00, 6.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.912760 6 Li s 98 0.727702 6 Li s - 73 -0.714739 5 Li s 131 -0.701072 7 Li s - 14 0.620601 1 Li s 33 -0.356034 2 H s - 53 -0.349345 4 H s 10 0.223407 1 Li s - 6 0.219573 1 Li s 94 0.216862 6 Li s + 102 0.916727 6 Li s 98 0.727759 6 Li s + 73 -0.717272 5 Li s 131 -0.702990 7 Li s + 14 0.620950 1 Li s 33 -0.356634 2 H s + 53 -0.349785 4 H s 10 0.222479 1 Li s + 6 0.219514 1 Li s 94 0.216859 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.187452D-01 + Vector 12 Occ=0.000000D+00 E=-1.187488D-01 MO Center= -1.7D-02, -1.1D-01, -2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.298097 5 Li px 130 -0.292751 7 Li pz - 131 -0.221890 7 Li s 73 0.215443 5 Li s - 66 0.189110 5 Li px 126 -0.186698 7 Li pz - 95 0.155139 6 Li px 97 -0.155478 6 Li pz - 128 -0.153319 7 Li px 124 -0.150374 7 Li px + 70 0.297896 5 Li px 130 -0.292748 7 Li pz + 131 -0.221256 7 Li s 73 0.215604 5 Li s + 66 0.189108 5 Li px 126 -0.186816 7 Li pz + 95 0.155193 6 Li px 97 -0.155523 6 Li pz + 128 -0.153265 7 Li px 9 0.149866 1 Li pz - Vector 13 Occ=0.000000D+00 E=-1.177058D-01 + Vector 13 Occ=0.000000D+00 E=-1.177173D-01 MO Center= -1.6D-01, -1.5D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.880932 1 Li s 10 0.338082 1 Li s - 131 -0.322748 7 Li s 73 -0.317511 5 Li s - 98 -0.313630 6 Li s 130 0.262262 7 Li pz - 70 0.257469 5 Li px 100 -0.252020 6 Li py - 150 0.187249 8 H s 127 -0.163375 7 Li s + 14 0.881709 1 Li s 10 0.338755 1 Li s + 131 -0.323942 7 Li s 73 -0.318204 5 Li s + 98 -0.311709 6 Li s 130 0.262091 7 Li pz + 70 0.257550 5 Li px 100 -0.251812 6 Li py + 150 0.187106 8 H s 127 -0.164613 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.018157D-01 + Vector 14 Occ=0.000000D+00 E=-1.018281D-01 MO Center= 7.6D-02, -7.2D-01, 7.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.804021 8 H s 43 0.770668 3 H s - 100 -0.280929 6 Li py 6 -0.266866 1 Li s - 102 0.259453 6 Li s 73 -0.243293 5 Li s - 131 -0.231391 7 Li s 94 0.217456 6 Li s - 11 0.206647 1 Li px 13 0.205244 1 Li pz + 150 -0.804384 8 H s 43 0.771180 3 H s + 100 -0.281512 6 Li py 6 -0.267030 1 Li s + 102 0.265955 6 Li s 73 -0.243843 5 Li s + 131 -0.231626 7 Li s 94 0.217727 6 Li s + 11 0.207133 1 Li px 13 0.205682 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.131900D-02 - MO Center= -1.8D-01, -9.8D-01, -7.8D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.130535D-02 + MO Center= -1.8D-01, -9.8D-01, -7.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.901797 5 Li s 131 -0.853543 7 Li s - 129 0.495859 7 Li py 71 -0.471445 5 Li py - 33 0.376584 2 H s 69 -0.356665 5 Li s - 133 0.344091 7 Li py 53 -0.342162 4 H s - 75 -0.341757 5 Li py 72 -0.335833 5 Li pz + 73 0.911164 5 Li s 131 -0.859785 7 Li s + 129 0.497627 7 Li py 71 -0.471807 5 Li py + 33 0.378229 2 H s 69 -0.358389 5 Li s + 53 -0.341760 4 H s 133 0.341846 7 Li py + 75 -0.339435 5 Li py 72 -0.336481 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.895719D-02 + Vector 16 Occ=0.000000D+00 E=-8.893064D-02 MO Center= 2.8D-01, 2.8D+00, 2.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.888316 1 Li s 131 -2.039441 7 Li s - 73 -1.999793 5 Li s 98 0.948907 6 Li s - 33 -0.871130 2 H s 53 -0.871310 4 H s - 127 0.703578 7 Li s 69 0.679257 5 Li s - 16 0.539783 1 Li py 71 -0.511529 5 Li py + 14 2.879028 1 Li s 131 -2.038722 7 Li s + 73 -1.996058 5 Li s 98 0.950896 6 Li s + 33 -0.873984 2 H s 53 -0.874679 4 H s + 127 0.705684 7 Li s 69 0.680155 5 Li s + 16 0.536903 1 Li py 71 -0.514635 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.896058D-02 + Vector 17 Occ=0.000000D+00 E=-7.895057D-02 MO Center= 1.5D+00, -8.2D-01, 1.4D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.322872 1 Li s 102 -3.016552 6 Li s - 131 -2.496805 7 Li s 73 -2.480908 5 Li s - 98 1.422550 6 Li s 15 0.911625 1 Li px - 17 0.902960 1 Li pz 33 -0.640481 2 H s - 53 -0.636750 4 H s 16 0.522169 1 Li py + 14 7.386723 1 Li s 102 -3.067553 6 Li s + 131 -2.502860 7 Li s 73 -2.487035 5 Li s + 98 1.422243 6 Li s 15 0.919932 1 Li px + 17 0.911230 1 Li pz 33 -0.644083 2 H s + 53 -0.640373 4 H s 16 0.527506 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.727323D-02 + Vector 18 Occ=0.000000D+00 E=-7.725671D-02 MO Center= -9.5D-01, 7.9D-02, -9.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.779053 6 Li s 73 -2.786118 5 Li s - 131 -2.799107 7 Li s 10 1.433746 1 Li s - 98 -1.389335 6 Li s 103 -0.803287 6 Li px - 105 -0.790480 6 Li pz 53 -0.732226 4 H s - 33 -0.723250 2 H s 69 0.680663 5 Li s + 102 5.873941 6 Li s 73 -2.795384 5 Li s + 131 -2.808431 7 Li s 10 1.434782 1 Li s + 98 -1.389359 6 Li s 103 -0.814185 6 Li px + 105 -0.801169 6 Li pz 53 -0.733843 4 H s + 33 -0.725207 2 H s 69 0.682203 5 Li s - Vector 19 Occ=0.000000D+00 E=-7.110517D-02 - MO Center= -8.5D-01, -2.8D+00, -7.0D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.107486D-02 + MO Center= -8.5D-01, -2.8D+00, -6.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.240963 6 Li s 10 -1.124863 1 Li s - 33 -1.003603 2 H s 53 -0.911511 4 H s - 14 0.737373 1 Li s 99 -0.377167 6 Li px - 101 -0.339588 6 Li pz 129 -0.339178 7 Li py - 71 -0.333517 5 Li py 104 0.326480 6 Li py + 102 1.281548 6 Li s 10 -1.134747 1 Li s + 33 -1.006707 2 H s 53 -0.913339 4 H s + 14 0.754292 1 Li s 99 -0.379308 6 Li px + 129 -0.342522 7 Li py 101 -0.340686 6 Li pz + 71 -0.337510 5 Li py 104 0.333589 6 Li py - Vector 20 Occ=0.000000D+00 E=-7.090752D-02 - MO Center= 6.7D-01, -8.0D-01, 6.1D-01, r^2= 4.0D+01 + Vector 20 Occ=0.000000D+00 E=-7.085163D-02 + MO Center= 7.0D-01, -8.5D-01, 6.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.135017 4 H s 33 1.058643 2 H s - 69 0.937581 5 Li s 127 -0.940863 7 Li s - 70 -0.797388 5 Li px 130 0.786989 7 Li pz - 105 -0.744603 6 Li pz 103 0.739279 6 Li px - 72 0.675358 5 Li pz 128 -0.664061 7 Li px + 53 -1.137076 4 H s 33 1.058800 2 H s + 69 0.926183 5 Li s 127 -0.929722 7 Li s + 70 -0.799275 5 Li px 130 0.788400 7 Li pz + 105 -0.758460 6 Li pz 103 0.751679 6 Li px + 72 0.677049 5 Li pz 128 -0.665658 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.858319D-02 - MO Center= -4.5D-01, 2.5D+00, -5.0D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.850097D-02 + MO Center= -4.8D-01, 2.6D+00, -5.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.950164 5 Li s 131 -2.886571 7 Li s - 69 -1.345289 5 Li s 127 1.340939 7 Li s - 134 0.786356 7 Li pz 74 -0.781007 5 Li px - 33 -0.680185 2 H s 53 0.658706 4 H s - 129 -0.572930 7 Li py 71 0.560749 5 Li py + 73 3.169784 5 Li s 131 -3.097362 7 Li s + 69 -1.379455 5 Li s 127 1.375130 7 Li s + 134 0.819479 7 Li pz 74 -0.814198 5 Li px + 33 -0.715279 2 H s 53 0.693451 4 H s + 129 -0.583363 7 Li py 71 0.570633 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.737018D-02 - MO Center= -3.7D-01, 4.3D-01, -3.3D-01, r^2= 3.4D+01 + Vector 22 Occ=0.000000D+00 E=-6.733664D-02 + MO Center= -3.8D-01, 4.3D-01, -3.4D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.055826 1 Li s 102 -4.981429 6 Li s - 16 1.685678 1 Li py 104 -1.643309 6 Li py - 150 -1.414040 8 H s 43 1.320162 3 H s - 10 1.221094 1 Li s 98 -1.074171 6 Li s - 74 0.781058 5 Li px 134 0.753072 7 Li pz + 102 -4.985215 6 Li s 14 4.908175 1 Li s + 16 1.663755 1 Li py 104 -1.642451 6 Li py + 150 -1.420175 8 H s 43 1.326499 3 H s + 10 1.211025 1 Li s 98 -1.086488 6 Li s + 74 0.758903 5 Li px 134 0.728883 7 Li pz - Vector 23 Occ=0.000000D+00 E=-6.311923D-02 - MO Center= 9.1D-02, 1.1D+00, 7.6D-02, r^2= 5.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.302700D-02 + MO Center= 9.9D-02, 1.0D+00, 8.5D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.271259 5 Li pz 132 -1.084367 7 Li px - 134 -1.054178 7 Li pz 73 1.017765 5 Li s - 74 0.907206 5 Li px 14 -0.727322 1 Li s - 103 -0.614911 6 Li px 105 0.559697 6 Li pz - 99 -0.556532 6 Li px 17 -0.537459 1 Li pz + 76 1.268162 5 Li pz 132 -1.087150 7 Li px + 73 1.068428 5 Li s 134 -1.027968 7 Li pz + 74 0.884017 5 Li px 14 -0.718015 1 Li s + 103 -0.604776 6 Li px 99 -0.561662 6 Li px + 105 0.548253 6 Li pz 101 0.535004 6 Li pz - Vector 24 Occ=0.000000D+00 E=-6.276653D-02 - MO Center= 7.5D-01, -1.2D-01, 7.4D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.266688D-02 + MO Center= 7.2D-01, -1.9D-01, 7.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.487805 1 Li s 131 -8.934129 7 Li s - 73 -8.848404 5 Li s 102 6.350151 6 Li s - 104 1.834726 6 Li py 132 -1.715862 7 Li px - 76 -1.583501 5 Li pz 74 1.378297 5 Li px - 134 1.285011 7 Li pz 16 1.190741 1 Li py + 14 11.156508 1 Li s 131 -8.754247 7 Li s + 73 -8.650169 5 Li s 102 6.306220 6 Li s + 104 1.809153 6 Li py 132 -1.663616 7 Li px + 76 -1.528424 5 Li pz 74 1.334133 5 Li px + 134 1.244588 7 Li pz 16 1.165656 1 Li py - Vector 25 Occ=0.000000D+00 E=-6.028321D-02 - MO Center= -7.0D-01, 7.5D-01, -7.1D-01, r^2= 6.2D+01 + Vector 25 Occ=0.000000D+00 E=-6.000844D-02 + MO Center= -6.8D-01, 7.5D-01, -6.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.062318 6 Li s 73 -2.530673 5 Li s - 131 -2.515063 7 Li s 10 2.343435 1 Li s - 14 1.975316 1 Li s 98 1.879300 6 Li s - 69 -1.336593 5 Li s 127 -1.322878 7 Li s - 132 -1.204970 7 Li px 76 -1.192136 5 Li pz + 102 2.705477 6 Li s 73 -2.487330 5 Li s + 131 -2.483593 7 Li s 10 2.436688 1 Li s + 14 2.260199 1 Li s 98 1.879562 6 Li s + 69 -1.390897 5 Li s 127 -1.375351 7 Li s + 132 -1.205249 7 Li px 76 -1.178498 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.958235D-02 - MO Center= 6.9D-01, -1.5D+00, 5.9D-01, r^2= 4.9D+01 + Vector 26 Occ=0.000000D+00 E=-5.955266D-02 + MO Center= 6.5D-01, -1.4D+00, 5.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.889973 6 Li s 14 -6.171586 1 Li s - 150 2.223011 8 H s 43 -2.190304 3 H s - 131 -1.894191 7 Li s 73 -1.847364 5 Li s - 105 -1.324164 6 Li pz 103 -1.261207 6 Li px - 15 -1.204722 1 Li px 17 -1.070254 1 Li pz + 102 10.012968 6 Li s 14 -6.085961 1 Li s + 150 2.226209 8 H s 43 -2.196461 3 H s + 131 -1.996264 7 Li s 73 -1.949434 5 Li s + 105 -1.336737 6 Li pz 103 -1.286819 6 Li px + 15 -1.188011 1 Li px 17 -1.068793 1 Li pz - Vector 27 Occ=0.000000D+00 E=-5.905360D-02 - MO Center= -8.5D-01, -2.7D+00, -8.2D-01, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E=-5.899121D-02 + MO Center= -8.4D-01, -2.7D+00, -8.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.846432 1 Li pz 15 2.735476 1 Li px - 103 -2.115107 6 Li px 105 2.107469 6 Li pz - 132 -1.189975 7 Li px 76 1.181328 5 Li pz - 74 0.885755 5 Li px 134 -0.876963 7 Li pz - 73 -0.736619 5 Li s 131 0.705742 7 Li s + 17 -2.850447 1 Li pz 15 2.738854 1 Li px + 103 -2.095433 6 Li px 105 2.094621 6 Li pz + 76 1.161320 5 Li pz 132 -1.157392 7 Li px + 74 0.901252 5 Li px 134 -0.896582 7 Li pz + 73 -0.827301 5 Li s 131 0.822390 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.150791D-02 - MO Center= -1.2D-02, -9.9D-01, -1.6D-02, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.135878D-02 + MO Center= -2.9D-02, -9.9D-01, -3.2D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.790961 6 Li s 14 -6.882257 1 Li s - 73 -3.816792 5 Li s 131 -3.799463 7 Li s - 103 -3.175802 6 Li px 105 -3.118884 6 Li pz - 15 -2.471428 1 Li px 17 -2.430330 1 Li pz - 43 -1.689737 3 H s 150 1.503146 8 H s + 102 14.101283 6 Li s 14 -7.056449 1 Li s + 73 -3.398265 5 Li s 131 -3.384387 7 Li s + 103 -3.079726 6 Li px 105 -3.026195 6 Li pz + 15 -2.479962 1 Li px 17 -2.437830 1 Li pz + 43 -1.683847 3 H s 150 1.519179 8 H s - Vector 29 Occ=0.000000D+00 E=-5.037930D-02 + Vector 29 Occ=0.000000D+00 E=-5.023335D-02 MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.047773 1 Li s 73 -11.243520 5 Li s - 131 -11.108734 7 Li s 102 10.178413 6 Li s - 16 3.396847 1 Li py 104 2.656505 6 Li py - 15 1.921909 1 Li px 17 1.872028 1 Li pz - 76 -1.712418 5 Li pz 132 -1.687872 7 Li px + 14 12.850870 1 Li s 73 -11.261469 5 Li s + 131 -11.113287 7 Li s 102 10.399189 6 Li s + 16 3.407171 1 Li py 104 2.665709 6 Li py + 15 1.851848 1 Li px 17 1.800527 1 Li pz + 76 -1.695657 5 Li pz 33 -1.669958 2 H s - Vector 30 Occ=0.000000D+00 E=-4.595661D-02 - MO Center= -5.4D-02, -1.7D+00, -5.9D-02, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.565400D-02 + MO Center= -3.3D-02, -1.8D+00, -3.7D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.838527 5 Li s 131 -5.719243 7 Li s - 74 -1.515292 5 Li px 134 1.519189 7 Li pz - 76 1.425090 5 Li pz 132 -1.368142 7 Li px - 53 -0.827407 4 H s 33 0.822852 2 H s - 17 0.687878 1 Li pz 15 -0.663775 1 Li px + 73 5.698570 5 Li s 131 -5.573317 7 Li s + 74 -1.427032 5 Li px 134 1.430453 7 Li pz + 76 1.371586 5 Li pz 132 -1.313587 7 Li px + 33 0.888832 2 H s 53 -0.893131 4 H s + 17 0.683657 1 Li pz 15 -0.657857 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.150541D-02 - MO Center= 1.2D-01, 2.7D-01, 9.1D-02, r^2= 7.9D+01 + Vector 31 Occ=0.000000D+00 E=-4.099507D-02 + MO Center= 1.4D-01, 2.3D-01, 8.6D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.740309 6 Li s 73 -18.162723 5 Li s - 131 -17.517775 7 Li s 14 17.388296 1 Li s - 75 3.690334 5 Li py 133 3.541874 7 Li py - 134 2.876967 7 Li pz 74 2.833740 5 Li px - 16 2.457279 1 Li py 76 -2.426180 5 Li pz + 102 19.025988 6 Li s 73 -18.180584 5 Li s + 131 -17.338857 7 Li s 14 16.939540 1 Li s + 75 3.691220 5 Li py 133 3.505064 7 Li py + 134 2.804764 7 Li pz 74 2.771058 5 Li px + 76 -2.461429 5 Li pz 105 -2.453105 6 Li pz - Vector 32 Occ=0.000000D+00 E=-4.030918D-02 - MO Center= 5.9D-01, -2.1D+00, 6.1D-01, r^2= 5.7D+01 + Vector 32 Occ=0.000000D+00 E=-4.010692D-02 + MO Center= 5.5D-01, -2.0D+00, 5.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.735126 7 Li s 73 14.976631 5 Li s - 103 -3.999501 6 Li px 105 3.915987 6 Li pz - 127 -3.044733 7 Li s 69 3.013445 5 Li s - 133 2.993248 7 Li py 75 -2.853694 5 Li py - 17 2.708445 1 Li pz 15 -2.647440 1 Li px + 131 -16.393504 7 Li s 73 15.423799 5 Li s + 103 -4.029472 6 Li px 105 3.915516 6 Li pz + 133 3.106524 7 Li py 127 -3.087758 7 Li s + 69 3.047108 5 Li s 75 -2.925007 5 Li py + 17 2.811503 1 Li pz 15 -2.737310 1 Li px - Vector 33 Occ=0.000000D+00 E=-3.559827D-02 - MO Center= 3.1D-01, -5.9D-01, 2.8D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.523859D-02 + MO Center= 2.9D-01, -6.1D-01, 2.7D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.743858 6 Li s 14 21.175569 1 Li s - 104 -4.816083 6 Li py 16 4.416488 1 Li py - 132 2.914842 7 Li px 74 2.877282 5 Li px - 76 2.836711 5 Li pz 134 2.749722 7 Li pz - 103 1.957486 6 Li px 105 1.922647 6 Li pz + 102 -21.103319 6 Li s 14 19.952860 1 Li s + 104 -4.739898 6 Li py 16 4.397011 1 Li py + 74 2.849545 5 Li px 132 2.846667 7 Li px + 76 2.786368 5 Li pz 134 2.758777 7 Li pz + 103 1.678136 6 Li px 105 1.655066 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.207656D-02 - MO Center= 3.8D-01, 8.1D-01, 3.9D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-3.131715D-02 + MO Center= 3.5D-01, 4.6D-01, 3.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.848662 5 Li s 131 -23.687309 7 Li s - 134 6.184188 7 Li pz 74 -6.121166 5 Li px - 17 5.723360 1 Li pz 15 -5.632035 1 Li px - 75 -3.366763 5 Li py 133 3.301964 7 Li py - 76 2.532389 5 Li pz 132 -2.407382 7 Li px + 73 17.845012 5 Li s 131 -17.694278 7 Li s + 74 -5.544240 5 Li px 134 5.556068 7 Li pz + 17 5.414805 1 Li pz 15 -5.363906 1 Li px + 75 -2.363955 5 Li py 133 2.308495 7 Li py + 101 1.457647 6 Li pz 99 -1.424707 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.078352D-02 - MO Center= -1.3D-03, -7.5D-01, -4.2D-02, r^2= 7.3D+01 + Vector 35 Occ=0.000000D+00 E=-3.059097D-02 + MO Center= -1.4D-01, -6.9D-01, -1.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.333223 1 Li s 102 -33.079543 6 Li s - 15 6.324142 1 Li px 17 6.230609 1 Li pz - 105 6.226790 6 Li pz 103 6.074474 6 Li px - 98 2.356682 6 Li s 10 -2.052294 1 Li s - 131 -1.485851 7 Li s 43 -1.026828 3 H s + 14 35.127366 1 Li s 102 -32.386402 6 Li s + 15 6.223432 1 Li px 17 6.209252 1 Li pz + 105 6.022198 6 Li pz 103 5.975107 6 Li px + 98 2.485555 6 Li s 10 -2.179134 1 Li s + 131 -1.668650 7 Li s 43 -0.972670 3 H s - Vector 36 Occ=0.000000D+00 E=-3.008314D-02 - MO Center= -8.1D-01, 8.7D-01, -7.2D-01, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.942190D-02 + MO Center= -7.8D-01, 9.8D-01, -7.0D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.423694 5 Li s 131 -17.321078 7 Li s - 76 5.392663 5 Li pz 132 -5.397469 7 Li px - 103 -4.897073 6 Li px 105 4.666228 6 Li pz - 75 -2.563640 5 Li py 133 2.521663 7 Li py - 53 1.524054 4 H s 33 -1.509441 2 H s + 73 21.285939 5 Li s 131 -21.164060 7 Li s + 76 5.777481 5 Li pz 132 -5.750767 7 Li px + 103 -4.489417 6 Li px 105 4.377416 6 Li pz + 75 -2.919152 5 Li py 133 2.868985 7 Li py + 134 2.624046 7 Li pz 74 -2.530519 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.702963D-02 - MO Center= -2.8D-01, 7.5D-01, 1.9D-01, r^2= 6.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.667188D-02 + MO Center= -4.1D-01, 1.0D+00, 3.8D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.194956 5 Li s 131 -10.118834 7 Li s - 127 4.119173 7 Li s 15 -4.040928 1 Li px - 17 3.582441 1 Li pz 75 -3.412246 5 Li py - 69 -3.373691 5 Li s 133 3.254600 7 Li py - 129 -1.949654 7 Li py 105 1.932603 6 Li pz + 73 15.603654 5 Li s 131 -12.575604 7 Li s + 15 -4.486606 1 Li px 127 4.190863 7 Li s + 75 -3.853005 5 Li py 17 3.809318 1 Li pz + 133 3.628876 7 Li py 69 -3.103423 5 Li s + 14 -2.423612 1 Li s 105 2.334688 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.666196D-02 - MO Center= -1.3D-02, 9.8D-02, -5.0D-01, r^2= 6.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.638603D-02 + MO Center= 2.6D-01, 1.6D-01, -5.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.274517 1 Li s 131 -12.479816 7 Li s - 73 -10.567968 5 Li s 69 -4.800885 5 Li s - 102 4.149996 6 Li s 127 -4.118183 7 Li s - 17 3.302643 1 Li pz 10 2.927864 1 Li s - 16 2.814005 1 Li py 15 2.689092 1 Li px + 14 18.919052 1 Li s 131 -13.359608 7 Li s + 73 -9.766480 5 Li s 69 -4.860581 5 Li s + 102 4.583638 6 Li s 127 -3.903888 7 Li s + 17 3.446353 1 Li pz 10 2.931321 1 Li s + 16 2.838961 1 Li py 15 2.435216 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.391844D-02 - MO Center= 1.0D-01, -7.1D-01, 9.2D-02, r^2= 5.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.372587D-02 + MO Center= 1.2D-01, -7.5D-01, 1.1D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -49.822063 6 Li s 14 46.900317 1 Li s - 103 7.868253 6 Li px 105 7.735489 6 Li pz - 10 7.256516 1 Li s 15 6.866803 1 Li px - 17 6.726212 1 Li pz 98 -5.411052 6 Li s - 104 -3.698308 6 Li py 11 3.003575 1 Li px + 102 -50.839426 6 Li s 14 48.504695 1 Li s + 103 8.033423 6 Li px 105 7.897083 6 Li pz + 15 7.120233 1 Li px 10 7.076393 1 Li s + 17 6.972093 1 Li pz 98 -5.573942 6 Li s + 104 -3.710362 6 Li py 11 2.964819 1 Li px - Vector 40 Occ=0.000000D+00 E=-2.083455D-02 - MO Center= -2.5D-01, -2.0D+00, -2.8D-01, r^2= 6.8D+01 + Vector 40 Occ=0.000000D+00 E=-2.044944D-02 + MO Center= -2.4D-01, -2.0D+00, -2.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.889672 1 Li s 73 -12.968610 5 Li s - 131 -12.943303 7 Li s 98 -7.079607 6 Li s - 10 -4.629981 1 Li s 16 3.943388 1 Li py - 15 3.848429 1 Li px 17 3.811716 1 Li pz - 33 3.001714 2 H s 53 2.968255 4 H s + 14 24.242905 1 Li s 73 -12.844254 5 Li s + 131 -12.779378 7 Li s 98 -6.865884 6 Li s + 10 -4.911299 1 Li s 16 3.842445 1 Li py + 15 3.596619 1 Li px 17 3.556772 1 Li pz + 33 2.973836 2 H s 53 2.936419 4 H s - Vector 41 Occ=0.000000D+00 E=-1.193114D-02 - MO Center= -2.7D-01, -1.1D+00, -2.9D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.182899D-02 + MO Center= -2.7D-01, -1.0D+00, -2.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.277920 6 Li s 131 -4.905080 7 Li s - 73 -4.842093 5 Li s 14 -3.656246 1 Li s - 98 3.457813 6 Li s 10 -2.017537 1 Li s - 43 1.861864 3 H s 104 1.572285 6 Li py - 72 -1.487718 5 Li pz 128 -1.456994 7 Li px + 102 12.393869 6 Li s 131 -5.068718 7 Li s + 73 -4.976662 5 Li s 98 3.498087 6 Li s + 14 -3.479361 1 Li s 10 -1.899944 1 Li s + 43 1.893109 3 H s 104 1.591425 6 Li py + 72 -1.514381 5 Li pz 128 -1.483771 7 Li px - Vector 42 Occ=0.000000D+00 E=-5.395410D-03 - MO Center= -1.6D-02, 2.4D+00, -5.2D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E=-5.195197D-03 + MO Center= -3.1D-03, 2.4D+00, 5.7D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.091275 1 Li s 73 -12.971413 5 Li s - 131 -12.948113 7 Li s 102 9.327664 6 Li s - 10 4.579768 1 Li s 69 -2.951697 5 Li s - 127 -2.944497 7 Li s 134 2.411240 7 Li pz - 74 2.369379 5 Li px 98 2.278468 6 Li s + 14 16.372948 1 Li s 73 -12.987979 5 Li s + 131 -12.950328 7 Li s 102 9.076778 6 Li s + 10 4.540363 1 Li s 69 -2.894185 5 Li s + 127 -2.887922 7 Li s 134 2.436699 7 Li pz + 74 2.397657 5 Li px 76 -2.209474 5 Li pz - Vector 43 Occ=0.000000D+00 E= 9.882025D-04 - MO Center= 1.5D-01, -9.0D-01, 1.8D-01, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 1.084359D-03 + MO Center= 1.6D-01, -9.0D-01, 1.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.859626 5 Li s 131 -11.588609 7 Li s - 33 -2.933408 2 H s 15 -2.896767 1 Li px - 17 2.891717 1 Li pz 53 2.892416 4 H s - 75 -1.976642 5 Li py 133 1.929411 7 Li py - 70 -1.465161 5 Li px 130 1.472407 7 Li pz + 73 11.743318 5 Li s 131 -11.472068 7 Li s + 33 -2.923654 2 H s 15 -2.879582 1 Li px + 17 2.875683 1 Li pz 53 2.882019 4 H s + 75 -1.961109 5 Li py 133 1.914112 7 Li py + 70 -1.460909 5 Li px 130 1.467812 7 Li pz - Vector 44 Occ=0.000000D+00 E= 6.122446D-03 - MO Center= -5.5D-01, -9.8D-01, -5.0D-01, r^2= 3.4D+01 + Vector 44 Occ=0.000000D+00 E= 6.155075D-03 + MO Center= -5.6D-01, -9.8D-01, -5.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.906123 5 Li s 131 -6.747076 7 Li s - 33 -3.850480 2 H s 53 3.848046 4 H s - 105 1.721623 6 Li pz 103 -1.597913 6 Li px - 75 -1.235131 5 Li py 72 1.157722 5 Li pz - 128 -1.124335 7 Li px 11 -1.065438 1 Li px + 73 7.778740 5 Li s 131 -6.821488 7 Li s + 33 -3.855274 2 H s 53 3.848630 4 H s + 105 1.710158 6 Li pz 103 -1.605786 6 Li px + 75 -1.209955 5 Li py 72 1.154552 5 Li pz + 128 -1.124656 7 Li px 11 -1.061327 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.687830D-03 - MO Center= 1.2D-01, 1.3D-01, 9.0D-02, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 6.890257D-03 + MO Center= 1.2D-01, 1.8D-01, 9.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.940801 1 Li s 131 -10.296590 7 Li s - 73 -9.548500 5 Li s 102 5.489754 6 Li s - 133 2.034755 7 Li py 98 -1.941345 6 Li s - 75 1.929099 5 Li py 17 1.914148 1 Li pz - 134 1.882795 7 Li pz 15 1.841566 1 Li px + 14 15.264631 1 Li s 131 -10.475119 7 Li s + 73 -9.911475 5 Li s 102 5.718321 6 Li s + 133 2.063212 7 Li py 75 1.985869 5 Li py + 17 1.929113 1 Li pz 98 -1.921642 6 Li s + 134 1.928020 7 Li pz 15 1.875848 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.459399D-02 - MO Center= 2.8D-01, -6.3D-01, 2.9D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.468817D-02 + MO Center= 2.8D-01, -6.3D-01, 3.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.471900 6 Li s 10 -5.668788 1 Li s - 127 3.788983 7 Li s 69 3.719659 5 Li s - 131 -2.795991 7 Li s 11 -2.635824 1 Li px - 13 -2.609373 1 Li pz 73 -2.563711 5 Li s - 98 2.354065 6 Li s 14 -2.134173 1 Li s + 102 6.479890 6 Li s 10 -5.668538 1 Li s + 127 3.780162 7 Li s 69 3.710237 5 Li s + 131 -2.837584 7 Li s 11 -2.635825 1 Li px + 13 -2.609143 1 Li pz 73 -2.597737 5 Li s + 98 2.375997 6 Li s 14 -2.067405 1 Li s - Vector 47 Occ=0.000000D+00 E= 1.811068D-02 + Vector 47 Occ=0.000000D+00 E= 1.813600D-02 MO Center= -3.5D-01, -1.0D+00, -3.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.970855 6 Li s 10 5.766798 1 Li s - 14 -5.688536 1 Li s 98 -5.151015 6 Li s - 73 4.923946 5 Li s 131 4.812136 7 Li s - 69 4.745491 5 Li s 127 4.695395 7 Li s - 99 2.393863 6 Li px 101 2.326165 6 Li pz + 102 -5.945342 6 Li s 10 5.775477 1 Li s + 14 -5.653563 1 Li s 98 -5.160440 6 Li s + 73 4.899158 5 Li s 131 4.778469 7 Li s + 69 4.743019 5 Li s 127 4.693700 7 Li s + 99 2.397608 6 Li px 101 2.329454 6 Li pz - Vector 48 Occ=0.000000D+00 E= 1.875757D-02 + Vector 48 Occ=0.000000D+00 E= 1.889183D-02 MO Center= -1.1D-01, 5.3D-01, -1.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.764870 5 Li s 131 -4.619886 7 Li s - 69 -3.088045 5 Li s 127 3.101892 7 Li s - 76 1.272351 5 Li pz 132 -1.202977 7 Li px - 72 -1.176591 5 Li pz 128 1.149749 7 Li px - 134 1.139526 7 Li pz 74 -1.111941 5 Li px + 73 4.781392 5 Li s 131 -4.634996 7 Li s + 69 -3.085809 5 Li s 127 3.101031 7 Li s + 76 1.285679 5 Li pz 132 -1.215955 7 Li px + 72 -1.180420 5 Li pz 128 1.153929 7 Li px + 134 1.149976 7 Li pz 74 -1.122473 5 Li px - Vector 49 Occ=0.000000D+00 E= 2.988927D-02 - MO Center= 4.5D-01, -9.4D-01, 4.9D-01, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 2.998123D-02 + MO Center= 4.4D-01, -9.4D-01, 4.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.354235 7 Li s 73 19.480189 5 Li s - 103 -3.919039 6 Li px 105 3.913769 6 Li pz - 69 -3.735518 5 Li s 127 3.682678 7 Li s - 133 3.325657 7 Li py 75 -3.245964 5 Li py - 132 -3.147661 7 Li px 76 3.087737 5 Li pz + 131 -20.538909 7 Li s 73 19.530520 5 Li s + 103 -3.946030 6 Li px 105 3.928135 6 Li pz + 69 -3.720688 5 Li s 127 3.673647 7 Li s + 133 3.357010 7 Li py 75 -3.260847 5 Li py + 132 -3.170959 7 Li px 76 3.096768 5 Li pz - Vector 50 Occ=0.000000D+00 E= 3.077285D-02 - MO Center= -2.3D-01, -1.8D+00, -3.4D-01, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.080757D-02 + MO Center= -2.1D-01, -1.8D+00, -3.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.818945 1 Li s 73 -15.594549 5 Li s - 131 -14.502829 7 Li s 102 11.637778 6 Li s - 98 -9.128929 6 Li s 53 5.724710 4 H s - 33 5.631398 2 H s 10 -4.579314 1 Li s - 16 3.146323 1 Li py 74 2.259731 5 Li px + 14 19.872717 1 Li s 73 -15.755225 5 Li s + 131 -14.495409 7 Li s 102 11.739068 6 Li s + 98 -9.167517 6 Li s 53 5.735594 4 H s + 33 5.620528 2 H s 10 -4.521554 1 Li s + 16 3.155174 1 Li py 74 2.275068 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.487017D-02 - MO Center= 7.3D-02, 5.0D-01, 1.3D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.489744D-02 + MO Center= 6.5D-02, 5.1D-01, 1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.587309 1 Li s 10 -9.507454 1 Li s - 98 7.777666 6 Li s 102 -7.439968 6 Li s - 43 3.745532 3 H s 150 -3.630436 8 H s - 12 -1.815626 1 Li py 73 -1.802343 5 Li s - 11 -1.693780 1 Li px 13 -1.700022 1 Li pz + 14 10.840077 1 Li s 10 -9.504525 1 Li s + 98 7.711142 6 Li s 102 -7.413428 6 Li s + 43 3.759171 3 H s 150 -3.637853 8 H s + 73 -1.939399 5 Li s 131 -1.825338 7 Li s + 12 -1.802871 1 Li py 11 -1.683546 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.779101D-02 - MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.781191D-02 + MO Center= 1.0D-01, -6.5D-01, 1.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.377380 1 Li s 102 -6.114808 6 Li s - 73 -2.964912 5 Li s 43 2.824270 3 H s - 150 -2.793455 8 H s 131 -2.770608 7 Li s - 15 2.461103 1 Li px 17 2.326067 1 Li pz - 104 1.824040 6 Li py 100 -1.789752 6 Li py + 14 12.275387 1 Li s 102 -6.015920 6 Li s + 73 -2.963830 5 Li s 43 2.816796 3 H s + 150 -2.784765 8 H s 131 -2.767865 7 Li s + 15 2.453138 1 Li px 17 2.316504 1 Li pz + 104 1.837563 6 Li py 100 -1.794524 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.151261D-02 - MO Center= -2.3D-01, -4.0D-01, -3.0D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.157807D-02 + MO Center= -2.3D-01, -4.0D-01, -3.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.389635 5 Li s 131 -7.409303 7 Li s - 17 3.216962 1 Li pz 15 -3.090755 1 Li px - 74 -2.533636 5 Li px 134 2.495827 7 Li pz - 11 1.746562 1 Li px 13 -1.733051 1 Li pz - 101 1.587203 6 Li pz 99 -1.564230 6 Li px + 73 7.414757 5 Li s 131 -7.429869 7 Li s + 17 3.230603 1 Li pz 15 -3.102262 1 Li px + 74 -2.545507 5 Li px 134 2.505477 7 Li pz + 11 1.749161 1 Li px 13 -1.735336 1 Li pz + 101 1.585411 6 Li pz 99 -1.563612 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.612478D-02 + Vector 54 Occ=0.000000D+00 E= 4.618304D-02 MO Center= -3.6D-01, -1.5D+00, -3.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.020342 5 Li s 131 -5.038210 7 Li s - 13 2.274289 1 Li pz 11 -2.212844 1 Li px - 53 1.738536 4 H s 33 -1.713417 2 H s - 76 1.699309 5 Li pz 127 -1.689000 7 Li s - 132 -1.680114 7 Li px 69 1.583241 5 Li s + 73 5.052244 5 Li s 131 -5.073048 7 Li s + 13 2.274869 1 Li pz 11 -2.212840 1 Li px + 53 1.711396 4 H s 76 1.708121 5 Li pz + 127 -1.709293 7 Li s 33 -1.686242 2 H s + 132 -1.689263 7 Li px 69 1.603163 5 Li s - Vector 55 Occ=0.000000D+00 E= 4.916841D-02 - MO Center= -5.6D-01, -4.9D-01, -5.6D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 4.921133D-02 + MO Center= -5.6D-01, -5.0D-01, -5.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.231373 6 Li s 14 -21.149259 1 Li s - 98 -7.694608 6 Li s 69 5.171197 5 Li s - 127 5.178851 7 Li s 103 -3.853129 6 Li px - 105 -3.786818 6 Li pz 15 -3.703119 1 Li px - 17 -3.614814 1 Li pz 150 -3.175865 8 H s + 102 24.424987 6 Li s 14 -21.225137 1 Li s + 98 -7.714595 6 Li s 69 5.148317 5 Li s + 127 5.155787 7 Li s 103 -3.883317 6 Li px + 105 -3.817017 6 Li pz 15 -3.718711 1 Li px + 17 -3.628519 1 Li pz 150 -3.176192 8 H s - Vector 56 Occ=0.000000D+00 E= 5.338044D-02 - MO Center= 1.7D-01, 5.9D-02, 2.0D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 5.342086D-02 + MO Center= 1.7D-01, 5.3D-02, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.300322 1 Li s 102 -13.015133 6 Li s - 10 -9.448139 1 Li s 127 7.645442 7 Li s - 69 7.525149 5 Li s 33 -4.043176 2 H s - 53 -3.901583 4 H s 43 -3.679684 3 H s - 130 -2.497386 7 Li pz 70 -2.440193 5 Li px + 14 14.413350 1 Li s 102 -12.970839 6 Li s + 10 -9.468423 1 Li s 127 7.670437 7 Li s + 69 7.550370 5 Li s 33 -4.046793 2 H s + 53 -3.905003 4 H s 43 -3.662330 3 H s + 130 -2.504926 7 Li pz 70 -2.448069 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.082500D-02 - MO Center= -3.2D-02, -1.6D+00, -1.1D-01, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 6.081269D-02 + MO Center= -3.4D-02, -1.6D+00, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.726411 4 H s 33 7.109919 2 H s - 14 -6.167952 1 Li s 73 5.861712 5 Li s - 131 4.501752 7 Li s 102 -4.418959 6 Li s - 69 -2.610874 5 Li s 98 -2.171391 6 Li s - 127 -1.877755 7 Li s 71 1.116510 5 Li py + 53 7.685149 4 H s 33 7.116412 2 H s + 14 -6.215885 1 Li s 73 5.866963 5 Li s + 131 4.570970 7 Li s 102 -4.447833 6 Li s + 69 -2.572419 5 Li s 98 -2.163981 6 Li s + 127 -1.891962 7 Li s 71 1.107286 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.256717D-02 - MO Center= 5.8D-03, 2.4D-01, 5.1D-02, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.270170D-02 + MO Center= 8.8D-03, 2.5D-01, 4.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.539711 7 Li s 73 10.063638 5 Li s - 127 6.129805 7 Li s 69 -6.029289 5 Li s - 33 -5.894132 2 H s 53 5.065458 4 H s - 129 -1.996024 7 Li py 134 2.002851 7 Li pz - 71 1.918072 5 Li py 74 -1.923307 5 Li px + 131 -10.727850 7 Li s 73 10.300167 5 Li s + 127 6.129742 7 Li s 69 -6.049646 5 Li s + 33 -5.864643 2 H s 53 5.101520 4 H s + 134 2.039825 7 Li pz 129 -1.990489 7 Li py + 74 -1.967565 5 Li px 71 1.921039 5 Li py - Vector 59 Occ=0.000000D+00 E= 7.191429D-02 - MO Center= -2.5D-01, -4.5D-01, -2.5D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.194273D-02 + MO Center= -2.4D-01, -4.5D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.197382 6 Li s 14 -20.289687 1 Li s - 10 -4.435846 1 Li s 103 -3.252071 6 Li px - 105 -3.195579 6 Li pz 98 2.771411 6 Li s - 15 -2.679115 1 Li px 17 -2.664010 1 Li pz - 150 -2.308366 8 H s 11 -2.265330 1 Li px + 102 23.290120 6 Li s 14 -20.383828 1 Li s + 10 -4.425929 1 Li s 103 -3.265764 6 Li px + 105 -3.209099 6 Li pz 98 2.766468 6 Li s + 15 -2.691865 1 Li px 17 -2.677021 1 Li pz + 150 -2.309904 8 H s 11 -2.264730 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.007879D-02 - MO Center= 1.5D-01, -5.9D-01, 1.2D-01, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 8.009839D-02 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.254055 1 Li s 53 4.597744 4 H s - 33 4.558971 2 H s 131 -4.154513 7 Li s - 73 -4.114668 5 Li s 98 -4.015187 6 Li s - 69 -2.309794 5 Li s 127 -2.261514 7 Li s - 15 1.506565 1 Li px 17 1.503344 1 Li pz + 14 9.218452 1 Li s 53 4.607447 4 H s + 33 4.566537 2 H s 131 -4.162563 7 Li s + 73 -4.117696 5 Li s 98 -4.013172 6 Li s + 69 -2.322618 5 Li s 127 -2.272253 7 Li s + 15 1.500829 1 Li px 17 1.498543 1 Li pz - Vector 61 Occ=0.000000D+00 E= 1.106782D-01 + Vector 61 Occ=0.000000D+00 E= 1.107073D-01 MO Center= -2.3D-01, -2.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.995505 1 Li s 69 -1.670826 5 Li s - 127 -1.667402 7 Li s 43 1.511774 3 H s - 102 1.475472 6 Li s 14 -0.902836 1 Li s - 32 -0.847897 2 H s 52 -0.845911 4 H s - 123 0.811600 7 Li s 65 0.807083 5 Li s + 10 1.997351 1 Li s 69 -1.677959 5 Li s + 127 -1.674640 7 Li s 43 1.513519 3 H s + 102 1.489368 6 Li s 14 -0.925032 1 Li s + 32 -0.848847 2 H s 52 -0.846855 4 H s + 123 0.811794 7 Li s 65 0.807296 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.175899D-01 + Vector 62 Occ=0.000000D+00 E= 1.176009D-01 MO Center= 1.3D-01, -4.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.319718 8 H s 127 -0.819155 7 Li s - 69 -0.800440 5 Li s 43 -0.755442 3 H s - 94 0.709438 6 Li s 123 0.686228 7 Li s - 65 0.679389 5 Li s 32 -0.623242 2 H s - 52 -0.625181 4 H s 6 0.614314 1 Li s + 150 1.319759 8 H s 127 -0.827522 7 Li s + 69 -0.808935 5 Li s 43 -0.754141 3 H s + 94 0.707714 6 Li s 123 0.685945 7 Li s + 65 0.679274 5 Li s 32 -0.622800 2 H s + 52 -0.625037 4 H s 6 0.612456 1 Li s - Vector 63 Occ=0.000000D+00 E= 1.222558D-01 - MO Center= -1.0D-01, 4.0D-03, -9.2D-02, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.222525D-01 + MO Center= -9.9D-02, 4.7D-03, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.735978 4 H s 33 0.718597 2 H s - 84 -0.566388 5 Li dxy 145 0.563133 7 Li dyz - 83 0.460604 5 Li dxx 13 -0.457159 1 Li pz - 146 -0.455951 7 Li dzz 141 0.442799 7 Li dxx - 11 0.437931 1 Li px 88 -0.439318 5 Li dzz + 53 -0.733991 4 H s 33 0.716140 2 H s + 84 -0.566702 5 Li dxy 145 0.563033 7 Li dyz + 83 0.460562 5 Li dxx 13 -0.456936 1 Li pz + 146 -0.455745 7 Li dzz 141 0.442927 7 Li dxx + 11 0.437371 1 Li px 88 -0.439407 5 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.472407D-01 + Vector 64 Occ=0.000000D+00 E= 1.472358D-01 MO Center= 1.2D-01, -1.2D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.297455 2 H s 53 -3.262293 4 H s - 87 0.726526 5 Li dyz 142 -0.725752 7 Li dxy - 97 -0.597654 6 Li pz 95 0.593204 6 Li px - 144 -0.575734 7 Li dyy 86 0.570162 5 Li dyy - 85 -0.566642 5 Li dxz 143 0.558004 7 Li dxz + 33 3.296026 2 H s 53 -3.259519 4 H s + 87 0.725882 5 Li dyz 142 -0.725138 7 Li dxy + 97 -0.597151 6 Li pz 95 0.592891 6 Li px + 144 -0.576342 7 Li dyy 86 0.570591 5 Li dyy + 85 -0.567197 5 Li dxz 143 0.558476 7 Li dxz - Vector 65 Occ=0.000000D+00 E= 1.555031D-01 + Vector 65 Occ=0.000000D+00 E= 1.555100D-01 MO Center= -3.0D-01, -4.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.613604 2 H s 53 -1.586758 4 H s - 84 -0.906303 5 Li dxy 145 0.898225 7 Li dyz - 9 -0.682893 1 Li pz 7 0.674705 1 Li px - 131 -0.604602 7 Li s 73 0.594680 5 Li s - 28 0.490999 1 Li dyz 25 -0.479957 1 Li dxy + 33 1.604735 2 H s 53 -1.577315 4 H s + 84 -0.906328 5 Li dxy 145 0.898372 7 Li dyz + 9 -0.682421 1 Li pz 7 0.674256 1 Li px + 131 -0.616715 7 Li s 73 0.606671 5 Li s + 28 0.491363 1 Li dyz 25 -0.480178 1 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.725515D-01 - MO Center= 5.5D-03, -7.5D-01, -8.0D-03, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.725470D-01 + MO Center= 5.6D-03, -7.5D-01, -8.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.695633 1 Li s 69 -2.525356 5 Li s - 127 -2.537240 7 Li s 33 2.260363 2 H s - 53 2.238151 4 H s 14 1.535189 1 Li s - 12 1.257906 1 Li py 98 1.206881 6 Li s - 100 1.038227 6 Li py 6 -0.851986 1 Li s + 10 2.698865 1 Li s 69 -2.523765 5 Li s + 127 -2.535633 7 Li s 33 2.252938 2 H s + 53 2.230805 4 H s 14 1.541535 1 Li s + 12 1.258403 1 Li py 98 1.213896 6 Li s + 100 1.039138 6 Li py 6 -0.851373 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.922832D-01 - MO Center= -1.2D-01, 1.6D-01, -9.0D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.922722D-01 + MO Center= -1.2D-01, 1.6D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.399613 5 Li s 131 -2.360723 7 Li s - 33 -1.416851 2 H s 53 1.341968 4 H s - 144 0.814926 7 Li dyy 86 -0.808779 5 Li dyy - 123 0.794706 7 Li s 65 -0.778336 5 Li s - 85 -0.676959 5 Li dxz 143 0.670786 7 Li dxz + 73 2.388415 5 Li s 131 -2.349401 7 Li s + 33 -1.395846 2 H s 53 1.319969 4 H s + 144 0.814423 7 Li dyy 86 -0.808035 5 Li dyy + 123 0.792180 7 Li s 65 -0.775502 5 Li s + 85 -0.673020 5 Li dxz 143 0.666743 7 Li dxz - Vector 68 Occ=0.000000D+00 E= 1.978389D-01 - MO Center= 4.1D-01, -8.1D-01, 4.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.978161D-01 + MO Center= 4.0D-01, -8.0D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.130202 4 H s 33 3.070166 2 H s - 131 1.245110 7 Li s 73 -1.230705 5 Li s - 143 -0.816054 7 Li dxz 85 0.804039 5 Li dxz - 116 0.793900 6 Li dyz 113 -0.763769 6 Li dxy - 117 0.617426 6 Li dzz 112 -0.603573 6 Li dxx + 53 -3.131091 4 H s 33 3.070278 2 H s + 131 1.242932 7 Li s 73 -1.228594 5 Li s + 143 -0.819948 7 Li dxz 85 0.807751 5 Li dxz + 116 0.794740 6 Li dyz 113 -0.764207 6 Li dxy + 117 0.615885 6 Li dzz 130 -0.610284 7 Li pz - Vector 69 Occ=0.000000D+00 E= 2.064365D-01 + Vector 69 Occ=0.000000D+00 E= 2.064424D-01 MO Center= -6.0D-01, -1.1D+00, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.676838 4 H s 33 -1.480660 2 H s - 131 -1.162306 7 Li s 73 1.051154 5 Li s - 29 0.870977 1 Li dzz 24 -0.864293 1 Li dxx - 28 -0.846739 1 Li dyz 25 0.777472 1 Li dxy - 83 -0.452351 5 Li dxx 112 -0.439161 6 Li dxx + 53 1.674253 4 H s 33 -1.476858 2 H s + 131 -1.163412 7 Li s 73 1.051328 5 Li s + 29 0.870701 1 Li dzz 24 -0.863799 1 Li dxx + 28 -0.846550 1 Li dyz 25 0.776570 1 Li dxy + 83 -0.452578 5 Li dxx 112 -0.440319 6 Li dxx - Vector 70 Occ=0.000000D+00 E= 2.075876D-01 - MO Center= -7.5D-02, -5.2D-01, -3.1D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.076111D-01 + MO Center= -7.2D-02, -5.2D-01, -2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.246723 6 Li s 33 1.438467 2 H s - 14 -1.329623 1 Li s 53 1.161819 4 H s - 94 -0.969822 6 Li s 95 0.973929 6 Li px - 73 -0.962848 5 Li s 97 0.916074 6 Li pz - 131 -0.799402 7 Li s 26 0.699672 1 Li dxz + 102 3.246801 6 Li s 33 1.448826 2 H s + 14 -1.332725 1 Li s 53 1.168238 4 H s + 94 -0.971622 6 Li s 95 0.974959 6 Li px + 73 -0.962307 5 Li s 97 0.916514 6 Li pz + 131 -0.796599 7 Li s 26 0.703715 1 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.116391D-01 - MO Center= -1.9D-01, -1.1D+00, -2.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.116294D-01 + MO Center= -2.0D-01, -1.1D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.859665 7 Li s 33 1.832635 2 H s - 69 -1.837273 5 Li s 53 1.715831 4 H s - 10 1.250934 1 Li s 114 1.071266 6 Li dxz - 14 1.046221 1 Li s 27 -0.883876 1 Li dyy - 52 -0.829831 4 H s 26 0.807116 1 Li dxz + 127 -1.854807 7 Li s 69 -1.832397 5 Li s + 33 1.817645 2 H s 53 1.702413 4 H s + 10 1.259624 1 Li s 114 1.071682 6 Li dxz + 14 1.047332 1 Li s 27 -0.885668 1 Li dyy + 52 -0.832321 4 H s 32 -0.811648 2 H s - Vector 72 Occ=0.000000D+00 E= 2.253358D-01 + Vector 72 Occ=0.000000D+00 E= 2.253508D-01 MO Center= 3.0D-01, -8.0D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.929198 2 H s 53 5.884557 4 H s - 98 -5.051984 6 Li s 10 -3.946397 1 Li s - 102 3.873603 6 Li s 14 3.721849 1 Li s - 73 -3.523025 5 Li s 131 -3.499012 7 Li s - 32 2.427543 2 H s 52 2.427702 4 H s + 33 5.922498 2 H s 53 5.878058 4 H s + 98 -5.048068 6 Li s 10 -3.944754 1 Li s + 102 3.881365 6 Li s 14 3.726208 1 Li s + 73 -3.529518 5 Li s 131 -3.504853 7 Li s + 32 2.427813 2 H s 52 2.427684 4 H s - Vector 73 Occ=0.000000D+00 E= 2.332529D-01 + Vector 73 Occ=0.000000D+00 E= 2.332672D-01 MO Center= -1.3D-01, -8.0D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.235922 1 Li s 10 -2.878928 1 Li s - 33 1.362462 2 H s 53 1.365271 4 H s - 73 -1.193127 5 Li s 131 -1.192324 7 Li s - 6 -0.962628 1 Li s 7 -0.929467 1 Li px - 9 -0.914049 1 Li pz 142 0.918615 7 Li dxy + 14 3.241661 1 Li s 10 -2.874659 1 Li s + 33 1.360139 2 H s 53 1.362888 4 H s + 73 -1.196375 5 Li s 131 -1.195274 7 Li s + 6 -0.961758 1 Li s 7 -0.929043 1 Li px + 9 -0.913627 1 Li pz 142 0.918180 7 Li dxy - Vector 74 Occ=0.000000D+00 E= 2.579036D-01 + Vector 74 Occ=0.000000D+00 E= 2.578749D-01 MO Center= -2.6D-01, -4.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.818787 1 Li s 14 1.243259 1 Li s - 127 -1.239963 7 Li s 69 -1.194996 5 Li s - 65 0.938681 5 Li s 98 0.931692 6 Li s - 12 0.912183 1 Li py 123 0.904524 7 Li s - 52 -0.832437 4 H s 32 -0.796620 2 H s + 10 1.816410 1 Li s 14 1.240671 1 Li s + 127 -1.235608 7 Li s 69 -1.190918 5 Li s + 65 0.940205 5 Li s 98 0.926168 6 Li s + 12 0.911355 1 Li py 123 0.906081 7 Li s + 52 -0.834318 4 H s 32 -0.798718 2 H s - Vector 75 Occ=0.000000D+00 E= 2.804826D-01 + Vector 75 Occ=0.000000D+00 E= 2.805005D-01 MO Center= 3.1D-01, -4.9D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.777820 5 Li s 73 -3.717853 5 Li s - 127 -3.724379 7 Li s 131 3.678023 7 Li s - 52 -1.961044 4 H s 32 1.937648 2 H s - 65 1.843641 5 Li s 123 -1.837741 7 Li s - 33 1.621150 2 H s 53 -1.615113 4 H s + 69 3.778908 5 Li s 73 -3.733536 5 Li s + 127 -3.727374 7 Li s 131 3.694081 7 Li s + 52 -1.962831 4 H s 32 1.941651 2 H s + 65 1.844787 5 Li s 123 -1.840388 7 Li s + 33 1.621407 2 H s 53 -1.614199 4 H s - Vector 76 Occ=0.000000D+00 E= 2.851287D-01 + Vector 76 Occ=0.000000D+00 E= 2.851585D-01 MO Center= 5.8D-02, -7.8D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.674392 6 Li s 10 5.578276 1 Li s - 113 1.411465 6 Li dxy 99 1.342705 6 Li px - 116 1.314742 6 Li dyz 101 1.266881 6 Li pz - 11 1.257504 1 Li px 13 1.224517 1 Li pz - 32 -1.223483 2 H s 100 -1.207512 6 Li py + 98 -5.677613 6 Li s 10 5.576636 1 Li s + 113 1.411893 6 Li dxy 99 1.342645 6 Li px + 116 1.315457 6 Li dyz 101 1.267018 6 Li pz + 11 1.256566 1 Li px 13 1.223739 1 Li pz + 32 -1.219823 2 H s 100 -1.207981 6 Li py - Vector 77 Occ=0.000000D+00 E= 3.011967D-01 - MO Center= -1.7D-01, 6.6D-02, -1.5D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.011538D-01 + MO Center= -1.7D-01, 6.4D-02, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.774552 4 H s 32 3.733321 2 H s - 127 -3.616958 7 Li s 69 -3.580937 5 Li s - 10 3.195644 1 Li s 14 -3.187230 1 Li s - 65 -2.750422 5 Li s 123 -2.746317 7 Li s - 131 2.271220 7 Li s 73 2.256444 5 Li s + 52 3.770879 4 H s 32 3.732064 2 H s + 127 -3.619209 7 Li s 69 -3.583383 5 Li s + 10 3.200562 1 Li s 14 -3.200580 1 Li s + 65 -2.746613 5 Li s 123 -2.744019 7 Li s + 131 2.281309 7 Li s 73 2.262839 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.084221D-01 - MO Center= 2.0D-01, -9.9D-03, 1.9D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.084000D-01 + MO Center= 2.0D-01, -1.1D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.751057 5 Li s 131 -5.693236 7 Li s - 32 -3.749212 2 H s 52 3.767231 4 H s - 65 -2.603853 5 Li s 123 2.592584 7 Li s - 33 -2.427668 2 H s 53 2.417568 4 H s - 67 2.156073 5 Li py 125 -2.129695 7 Li py + 73 5.753485 5 Li s 131 -5.694103 7 Li s + 52 3.765469 4 H s 32 -3.743700 2 H s + 65 -2.600915 5 Li s 123 2.587555 7 Li s + 33 -2.420422 2 H s 53 2.411919 4 H s + 67 2.155574 5 Li py 125 -2.127394 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.153466D-01 + Vector 79 Occ=0.000000D+00 E= 3.153661D-01 MO Center= -6.4D-01, -8.9D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.962507 2 H s 52 -1.810864 4 H s - 25 1.343285 1 Li dxy 28 -1.312709 1 Li dyz - 131 1.215595 7 Li s 33 1.203135 2 H s - 53 -1.162252 4 H s 24 1.114448 1 Li dxx - 29 -1.109117 1 Li dzz 73 -1.047907 5 Li s + 32 1.959873 2 H s 52 -1.808323 4 H s + 25 1.342815 1 Li dxy 28 -1.311935 1 Li dyz + 131 1.217937 7 Li s 33 1.198297 2 H s + 53 -1.157795 4 H s 24 1.113840 1 Li dxx + 29 -1.108314 1 Li dzz 73 -1.048962 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.307447D-01 - MO Center= -4.6D-02, -1.0D+00, -6.3D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.307623D-01 + MO Center= -4.5D-02, -1.0D+00, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.504835 1 Li s 102 -6.074372 6 Li s - 10 -3.305865 1 Li s 98 3.286133 6 Li s - 26 -2.622977 1 Li dxz 114 2.511739 6 Li dxz - 7 -1.881052 1 Li px 9 -1.869941 1 Li pz - 95 -1.817558 6 Li px 97 -1.803636 6 Li pz + 14 7.522690 1 Li s 102 -6.083813 6 Li s + 10 -3.306399 1 Li s 98 3.288348 6 Li s + 26 -2.622838 1 Li dxz 114 2.512010 6 Li dxz + 7 -1.882514 1 Li px 9 -1.871545 1 Li pz + 95 -1.818633 6 Li px 97 -1.804973 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.447227D-01 - MO Center= 8.2D-02, 2.0D+00, 9.8D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.446594D-01 + MO Center= 8.2D-02, 2.0D+00, 9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.317839 6 Li s 131 -4.139161 7 Li s - 73 -4.103684 5 Li s 14 2.548613 1 Li s - 10 1.975580 1 Li s 42 -1.766783 3 H s - 43 1.702868 3 H s 149 -1.485963 8 H s - 69 -1.296189 5 Li s 6 1.278800 1 Li s + 102 5.331003 6 Li s 131 -4.145944 7 Li s + 73 -4.110135 5 Li s 14 2.547040 1 Li s + 10 1.976397 1 Li s 42 -1.765504 3 H s + 43 1.700928 3 H s 149 -1.484152 8 H s + 69 -1.288384 5 Li s 6 1.281267 1 Li s - Vector 82 Occ=0.000000D+00 E= 3.502058D-01 - MO Center= -5.8D-03, 1.0D+00, 5.9D-02, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.501808D-01 + MO Center= -7.4D-03, 1.0D+00, 6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.649400 5 Li s 123 2.659381 7 Li s - 69 2.438361 5 Li s 127 2.438782 7 Li s - 14 -2.354989 1 Li s 98 -2.266705 6 Li s - 144 -1.470844 7 Li dyy 86 -1.425234 5 Li dyy - 73 1.358740 5 Li s 141 -1.303454 7 Li dxx + 65 2.652311 5 Li s 123 2.663828 7 Li s + 69 2.445318 5 Li s 127 2.446727 7 Li s + 14 -2.381497 1 Li s 98 -2.266578 6 Li s + 144 -1.472178 7 Li dyy 86 -1.424359 5 Li dyy + 73 1.383568 5 Li s 131 1.302380 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.633547D-01 + Vector 83 Occ=0.000000D+00 E= 3.633668D-01 MO Center= 2.8D-01, 1.7D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.209671 5 Li s 131 -5.160943 7 Li s - 33 2.704319 2 H s 53 -2.677950 4 H s - 32 2.218476 2 H s 52 -2.180237 4 H s - 86 1.762264 5 Li dyy 144 -1.749349 7 Li dyy - 65 -1.579990 5 Li s 123 1.539718 7 Li s + 73 5.214890 5 Li s 131 -5.167611 7 Li s + 33 2.698535 2 H s 53 -2.672673 4 H s + 32 2.218027 2 H s 52 -2.179951 4 H s + 86 1.764683 5 Li dyy 144 -1.749937 7 Li dyy + 65 -1.583467 5 Li s 123 1.539835 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.693207D-01 - MO Center= -7.8D-02, 7.9D-01, 2.9D-03, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.693602D-01 + MO Center= -8.0D-02, 7.8D-01, 3.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.228384 1 Li s 131 -2.174745 7 Li s - 73 -1.955553 5 Li s 52 -1.415483 4 H s - 32 -1.402505 2 H s 69 -1.164367 5 Li s - 127 -1.106384 7 Li s 68 0.839080 5 Li pz - 124 0.839021 7 Li px 126 -0.831074 7 Li pz + 14 4.227907 1 Li s 131 -2.170768 7 Li s + 73 -1.945790 5 Li s 52 -1.411857 4 H s + 32 -1.401945 2 H s 69 -1.161097 5 Li s + 127 -1.101177 7 Li s 68 0.837037 5 Li pz + 124 0.838235 7 Li px 126 -0.831348 7 Li pz - Vector 85 Occ=0.000000D+00 E= 3.835018D-01 - MO Center= -7.0D-01, -9.7D-01, -7.0D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.835151D-01 + MO Center= -7.0D-01, -9.7D-01, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.016972 1 Li s 102 -12.127992 6 Li s - 7 -1.869448 1 Li px 6 -1.840206 1 Li s - 9 -1.847997 1 Li pz 15 1.798814 1 Li px - 17 1.768955 1 Li pz 103 1.723474 6 Li px - 105 1.685664 6 Li pz 10 -1.651632 1 Li s + 14 14.027199 1 Li s 102 -12.144688 6 Li s + 7 -1.868688 1 Li px 9 -1.847749 1 Li pz + 6 -1.835764 1 Li s 15 1.800681 1 Li px + 17 1.769700 1 Li pz 103 1.725727 6 Li px + 105 1.687174 6 Li pz 10 -1.648264 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.864534D-01 - MO Center= -1.2D-01, 1.1D-02, -1.7D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.864572D-01 + MO Center= -1.2D-01, 8.6D-03, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.539231 5 Li s 131 -5.466900 7 Li s - 65 -2.185399 5 Li s 123 2.189482 7 Li s - 52 2.041963 4 H s 32 -1.991589 2 H s - 127 1.683775 7 Li s 69 -1.654983 5 Li s - 68 -1.142600 5 Li pz 124 1.105769 7 Li px + 73 5.551424 5 Li s 131 -5.478393 7 Li s + 65 -2.183081 5 Li s 123 2.186934 7 Li s + 52 2.039310 4 H s 32 -1.985444 2 H s + 127 1.684404 7 Li s 69 -1.654855 5 Li s + 68 -1.141311 5 Li pz 124 1.102661 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.945555D-01 - MO Center= 7.8D-02, -2.0D-01, 8.3D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.945484D-01 + MO Center= 7.7D-02, -2.0D-01, 8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.416879 5 Li s 131 -1.422031 7 Li s - 33 -0.956165 2 H s 53 0.934909 4 H s - 66 0.864166 5 Li px 126 -0.851024 7 Li pz - 32 0.776874 2 H s 52 -0.747689 4 H s - 7 0.631403 1 Li px 9 -0.631574 1 Li pz + 73 1.406345 5 Li s 131 -1.410183 7 Li s + 33 -0.949999 2 H s 53 0.929197 4 H s + 66 0.863988 5 Li px 126 -0.850816 7 Li pz + 32 0.783851 2 H s 52 -0.753924 4 H s + 7 0.633682 1 Li px 9 -0.632906 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.022485D-01 + Vector 88 Occ=0.000000D+00 E= 4.022380D-01 MO Center= 8.2D-01, -1.3D+00, 8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.510784 6 Li s 94 -4.159068 6 Li s - 73 -3.621537 5 Li s 131 -3.539404 7 Li s - 98 -2.859812 6 Li s 6 -2.644555 1 Li s - 69 2.035971 5 Li s 115 2.013392 6 Li dyy - 127 2.012275 7 Li s 10 -1.917314 1 Li s + 102 7.503795 6 Li s 94 -4.157249 6 Li s + 73 -3.627279 5 Li s 131 -3.543875 7 Li s + 98 -2.859657 6 Li s 6 -2.649389 1 Li s + 69 2.037364 5 Li s 115 2.013691 6 Li dyy + 127 2.013349 7 Li s 10 -1.922804 1 Li s - Vector 89 Occ=0.000000D+00 E= 4.068923D-01 + Vector 89 Occ=0.000000D+00 E= 4.068855D-01 MO Center= -4.2D-01, -1.1D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.411567 1 Li s 6 -3.271157 1 Li s - 10 -2.731409 1 Li s 131 -2.131095 7 Li s - 73 -2.060033 5 Li s 27 1.624512 1 Li dyy - 52 -1.554408 4 H s 32 -1.511926 2 H s - 24 1.414826 1 Li dxx 29 1.413458 1 Li dzz + 14 5.423231 1 Li s 6 -3.267922 1 Li s + 10 -2.729187 1 Li s 131 -2.135068 7 Li s + 73 -2.062137 5 Li s 27 1.621212 1 Li dyy + 52 -1.560557 4 H s 32 -1.517668 2 H s + 24 1.412428 1 Li dxx 29 1.411012 1 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.211033D-01 + Vector 90 Occ=0.000000D+00 E= 4.210581D-01 MO Center= -1.1D-01, -8.8D-01, 2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.098880 1 Li s 32 -2.402733 2 H s - 94 -2.319525 6 Li s 73 -2.040665 5 Li s - 52 -1.790191 4 H s 131 -1.762880 7 Li s - 125 -1.561043 7 Li py 67 -1.490454 5 Li py - 112 1.420301 6 Li dxx 98 -1.404909 6 Li s + 14 3.085767 1 Li s 32 -2.399483 2 H s + 94 -2.323132 6 Li s 73 -2.038109 5 Li s + 52 -1.789831 4 H s 131 -1.762201 7 Li s + 125 -1.558703 7 Li py 67 -1.488572 5 Li py + 112 1.420142 6 Li dxx 98 -1.410079 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.251365D-01 + Vector 91 Occ=0.000000D+00 E= 4.251555D-01 MO Center= -1.5D-01, -8.2D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.103453 4 H s 32 4.874552 2 H s - 131 -2.395988 7 Li s 97 -2.242202 6 Li pz - 95 2.180078 6 Li px 73 2.074278 5 Li s - 9 -1.740366 1 Li pz 7 1.709581 1 Li px - 117 1.222796 6 Li dzz 112 -1.028780 6 Li dxx + 52 -5.107211 4 H s 32 4.880209 2 H s + 131 -2.406250 7 Li s 97 -2.243481 6 Li pz + 95 2.181464 6 Li px 73 2.086166 5 Li s + 9 -1.742782 1 Li pz 7 1.711627 1 Li px + 117 1.223235 6 Li dzz 112 -1.030186 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.380112D-01 + Vector 92 Occ=0.000000D+00 E= 4.380215D-01 MO Center= -6.2D-01, -1.2D+00, -6.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.383901 1 Li s 73 -1.929394 5 Li s - 52 1.903953 4 H s 131 -1.880847 7 Li s - 32 1.801240 2 H s 10 -1.645455 1 Li s - 8 -1.588707 1 Li py 127 1.166343 7 Li s - 69 1.155004 5 Li s 6 -1.047901 1 Li s + 14 4.387701 1 Li s 73 -1.932128 5 Li s + 52 1.902076 4 H s 131 -1.883188 7 Li s + 32 1.800203 2 H s 10 -1.645707 1 Li s + 8 -1.589632 1 Li py 127 1.168914 7 Li s + 69 1.157508 5 Li s 6 -1.046127 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.516917D-01 + Vector 93 Occ=0.000000D+00 E= 4.516261D-01 MO Center= 5.8D-01, -8.5D-01, 5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.737186 6 Li py 102 -1.555672 6 Li s - 73 1.100205 5 Li s 131 1.065568 7 Li s - 92 -1.027337 6 Li py 26 1.015433 1 Li dxz - 69 -1.014521 5 Li s 127 -1.013549 7 Li s - 149 1.003609 8 H s 42 -0.885646 3 H s + 96 1.737091 6 Li py 102 -1.562424 6 Li s + 73 1.105166 5 Li s 131 1.069267 7 Li s + 92 -1.026851 6 Li py 26 1.014470 1 Li dxz + 69 -1.016901 5 Li s 127 -1.015893 7 Li s + 149 1.005541 8 H s 42 -0.886957 3 H s - Vector 94 Occ=0.000000D+00 E= 4.718998D-01 - MO Center= -2.8D-02, 3.4D-01, 3.8D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.718455D-01 + MO Center= -2.5D-02, 3.5D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.682757 1 Li px 24 2.690867 1 Li dxx - 29 2.537175 1 Li dzz 6 -2.446187 1 Li s - 42 2.392807 3 H s 149 -2.346803 8 H s - 9 2.265517 1 Li pz 95 2.149409 6 Li px - 112 -2.125455 6 Li dxx 117 -1.967798 6 Li dzz + 24 -2.686507 1 Li dxx 7 -2.667985 1 Li px + 29 -2.543892 1 Li dzz 6 2.446995 1 Li s + 42 -2.398359 3 H s 149 2.352144 8 H s + 9 -2.282958 1 Li pz 95 -2.140671 6 Li px + 112 2.123691 6 Li dxx 117 1.976092 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.728574D-01 - MO Center= 1.9D-02, -5.3D-01, -5.5D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.728889D-01 + MO Center= 1.7D-02, -5.4D-01, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.580687 4 H s 32 2.392446 2 H s - 125 2.295223 7 Li py 67 -2.281230 5 Li py - 86 1.775238 5 Li dyy 9 1.758225 1 Li pz - 144 -1.744548 7 Li dyy 146 -1.680865 7 Li dzz - 126 1.641001 7 Li pz 65 -1.625869 5 Li s + 52 -2.571285 4 H s 32 2.408180 2 H s + 67 -2.286476 5 Li py 125 2.295621 7 Li py + 86 1.777580 5 Li dyy 144 -1.745991 7 Li dyy + 9 1.731290 1 Li pz 146 -1.678156 7 Li dzz + 126 1.636971 7 Li pz 65 -1.627677 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.888094D-01 - MO Center= 8.2D-02, -9.8D-01, 5.3D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.887447D-01 + MO Center= 8.1D-02, -9.8D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.260604 4 H s 33 4.183963 2 H s - 52 -3.654817 4 H s 32 -3.597598 2 H s - 69 -2.476300 5 Li s 127 -2.425871 7 Li s - 102 2.184305 6 Li s 112 1.685480 6 Li dxx - 117 1.657072 6 Li dzz 94 -1.616257 6 Li s + 53 4.265576 4 H s 33 4.189105 2 H s + 52 -3.651314 4 H s 32 -3.594650 2 H s + 69 -2.479657 5 Li s 127 -2.429203 7 Li s + 102 2.189095 6 Li s 112 1.682018 6 Li dxx + 117 1.653461 6 Li dzz 94 -1.613677 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.981507D-01 + Vector 97 Occ=0.000000D+00 E= 4.981393D-01 MO Center= -9.6D-02, -1.2D+00, -9.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.402771 1 Li pz 7 2.352972 1 Li px - 97 1.420232 6 Li pz 95 -1.374630 6 Li px - 66 1.284457 5 Li px 126 -1.283608 7 Li pz - 28 -1.221454 1 Li dyz 25 1.203710 1 Li dxy - 29 -1.018994 1 Li dzz 24 1.002470 1 Li dxx + 9 -2.402570 1 Li pz 7 2.353009 1 Li px + 97 1.420278 6 Li pz 95 -1.375042 6 Li px + 66 1.285522 5 Li px 126 -1.284412 7 Li pz + 28 -1.221760 1 Li dyz 25 1.204154 1 Li dxy + 29 -1.018654 1 Li dzz 24 1.002367 1 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.335721D-01 - MO Center= -7.6D-02, -5.3D-01, -4.8D-02, r^2= 9.3D+00 + Vector 98 Occ=0.000000D+00 E= 5.334991D-01 + MO Center= -7.6D-02, -5.3D-01, -4.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.402399 2 H s 52 -3.329183 4 H s - 73 2.453396 5 Li s 33 -2.437900 2 H s - 131 -2.444433 7 Li s 53 2.402447 4 H s - 123 -1.613482 7 Li s 65 1.570663 5 Li s - 69 -1.229779 5 Li s 127 1.227797 7 Li s + 32 3.391455 2 H s 52 -3.318877 4 H s + 73 2.462126 5 Li s 33 -2.442820 2 H s + 131 -2.452956 7 Li s 53 2.407871 4 H s + 123 -1.613075 7 Li s 65 1.570423 5 Li s + 69 -1.232258 5 Li s 127 1.229769 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.381504D-01 + MO Center= 3.5D-02, 7.7D-01, 2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.784601 1 Li s 102 -9.817459 6 Li s + 43 -2.979404 3 H s 42 2.952031 3 H s + 149 -2.870379 8 H s 150 2.863938 8 H s + 7 -2.716260 1 Li px 9 -2.687719 1 Li pz + 95 -2.651285 6 Li px 97 -2.662231 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.899895D-01 + MO Center= 1.1D-01, 1.2D-01, 7.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.693702 2 H s 53 2.688738 4 H s + 94 2.468881 6 Li s 102 2.155181 6 Li s + 6 2.144066 1 Li s 98 -1.687314 6 Li s + 112 -1.490522 6 Li dxx 117 -1.468017 6 Li dzz + 95 1.044114 6 Li px 131 -1.027877 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.995792D-01 + MO Center= 4.2D-02, 1.4D+00, 8.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.958100 7 Li s 65 1.901191 5 Li s + 73 1.813358 5 Li s 131 -1.749836 7 Li s + 141 1.128239 7 Li dxx 88 -1.121031 5 Li dzz + 68 -1.021911 5 Li pz 124 1.005742 7 Li px + 32 0.988667 2 H s 146 0.957446 7 Li dzz + + Vector 102 Occ=0.000000D+00 E= 7.322827D-01 + MO Center= -6.0D-02, 3.0D-01, -7.6D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.895445 1 Li s 6 2.587566 1 Li s + 73 -2.401776 5 Li s 94 2.357666 6 Li s + 131 -2.344194 7 Li s 102 1.916483 6 Li s + 8 -1.824326 1 Li py 27 -1.819584 1 Li dyy + 29 -1.641255 1 Li dzz 126 -1.613057 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.440324D-01 + MO Center= -5.5D-02, -9.7D-01, -4.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.501117 2 H s 52 -3.426327 4 H s + 125 0.778084 7 Li py 24 0.767498 1 Li dxx + 67 -0.740016 5 Li py 29 -0.676000 1 Li dzz + 131 0.669154 7 Li s 124 -0.634138 7 Li px + 117 0.588401 6 Li dzz 31 -0.572941 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.753621D-01 + MO Center= 9.2D-02, -9.5D-01, 5.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.856901 1 Li px 9 -0.819813 1 Li pz + 24 0.820978 1 Li dxx 112 0.816870 6 Li dxx + 117 -0.808543 6 Li dzz 29 -0.769074 1 Li dzz + 97 0.669139 6 Li pz 37 -0.649017 2 H px + 59 0.650132 4 H pz 95 -0.637999 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.851452D-01 + MO Center= 2.8D-02, -8.9D-01, 4.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.733325 1 Li s 102 -2.874306 6 Li s + 94 2.136429 6 Li s 7 -1.422456 1 Li px + 9 -1.416121 1 Li pz 95 -1.100407 6 Li px + 97 -1.078184 6 Li pz 29 -0.946548 1 Li dzz + 24 -0.937300 1 Li dxx 10 0.833068 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.282008D-01 + MO Center= 9.0D-02, 2.2D+00, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.825719 3 H pz 156 0.819482 8 H pz + 47 0.798482 3 H px 154 -0.792316 8 H px + 9 -0.484613 1 Li pz 7 0.444946 1 Li px + 95 -0.400374 6 Li px 97 0.399553 6 Li pz + 126 -0.361112 7 Li pz 66 0.354517 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.361213D-01 + MO Center= 1.1D-01, 1.9D+00, 1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.730298 1 Li s 7 -1.145051 1 Li px + 9 -1.115910 1 Li pz 32 0.999278 2 H s + 52 0.963573 4 H s 73 -0.923019 5 Li s + 131 -0.911587 7 Li s 102 -0.874765 6 Li s + 155 0.786762 8 H py 149 -0.782735 8 H s + + Vector 108 Occ=0.000000D+00 E= 8.489444D-01 + MO Center= 6.8D-02, 2.1D+00, 8.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.804113 6 Li s 32 -1.441492 2 H s + 52 -1.427691 4 H s 73 -1.185460 5 Li s + 131 -1.187286 7 Li s 42 -1.073371 3 H s + 10 1.025243 1 Li s 69 -0.960994 5 Li s + 127 -0.954601 7 Li s 48 0.920157 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.591254D-01 + MO Center= 1.1D-02, -2.2D-01, 4.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.815162 2 H s 52 2.699795 4 H s + 123 -1.209680 7 Li s 33 -1.166156 2 H s + 65 -1.140965 5 Li s 53 -1.122851 4 H s + 95 1.065821 6 Li px 97 1.048786 6 Li pz + 102 0.941859 6 Li s 94 -0.909134 6 Li s + + Vector 110 Occ=0.000000D+00 E= 8.946724D-01 + MO Center= -4.2D-02, -5.8D-01, 5.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.168626 2 H s 52 -3.174502 4 H s + 123 -2.847461 7 Li s 65 2.702349 5 Li s + 125 1.146800 7 Li py 67 -1.116314 5 Li py + 142 1.114076 7 Li dxy 53 1.091529 4 H s + 87 -1.088985 5 Li dyz 33 -1.029457 2 H s + + Vector 111 Occ=0.000000D+00 E= 9.199832D-01 + MO Center= 6.7D-02, -5.0D-01, -8.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.041973 5 Li s 123 2.872185 7 Li s + 52 -1.512376 4 H s 32 -1.302205 2 H s + 83 -0.954170 5 Li dxx 146 -0.904937 7 Li dzz + 88 -0.874760 5 Li dzz 141 -0.847135 7 Li dxx + 87 -0.835815 5 Li dyz 67 -0.815850 5 Li py + + Vector 112 Occ=0.000000D+00 E= 1.134127D+00 + MO Center= -9.4D-02, 1.9D-01, -7.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.860378 7 Li dxy 81 0.847808 5 Li dyz + 78 0.651510 5 Li dxy 139 -0.650675 7 Li dyz + 142 0.596986 7 Li dxy 87 -0.591992 5 Li dyz + 97 0.467680 6 Li pz 95 -0.463206 6 Li px + 33 -0.436039 2 H s 53 0.418342 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.142266D+00 + MO Center= -3.1D-01, -1.3D-02, -1.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.047010 5 Li s 123 -1.028989 7 Li s + 145 -0.812302 7 Li dyz 84 0.786649 5 Li dxy + 139 0.756134 7 Li dyz 140 0.759272 7 Li dzz + 77 -0.732866 5 Li dxx 9 0.728023 1 Li pz + 78 -0.718995 5 Li dxy 7 -0.698853 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.148015D+00 + MO Center= -5.2D-02, -1.9D-02, -1.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.465811 6 Li s 10 -1.150053 1 Li s + 78 -1.028704 5 Li dxy 139 -0.972677 7 Li dyz + 65 0.959512 5 Li s 123 0.866910 7 Li s + 136 -0.746723 7 Li dxy 81 -0.736228 5 Li dyz + 84 0.694241 5 Li dxy 145 0.640918 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.152329D+00 + MO Center= -4.6D-01, -3.2D-01, -5.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.717826 1 Li s 102 -1.371387 6 Li s + 33 -1.076766 2 H s 53 -1.070586 4 H s + 73 0.885901 5 Li s 131 0.859797 7 Li s + 69 -0.713344 5 Li s 127 -0.700851 7 Li s + 77 0.681355 5 Li dxx 140 0.659967 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.162221D+00 + MO Center= -1.5D-01, 1.2D-01, -2.8D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.797104 7 Li dxx 82 0.780382 5 Li dzz + 65 -0.686944 5 Li s 69 -0.667104 5 Li s + 127 0.651041 7 Li s 123 0.646760 7 Li s + 139 -0.620144 7 Li dyz 33 0.594096 2 H s + 78 0.587918 5 Li dxy 53 -0.557122 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.167182D+00 + MO Center= -5.0D-01, 2.5D-01, 2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 1.213622 7 Li dxz 79 0.886009 5 Li dxz + 123 0.714073 7 Li s 143 -0.686626 7 Li dxz + 136 -0.569741 7 Li dxy 127 0.551197 7 Li s + 81 -0.524144 5 Li dyz 85 -0.480026 5 Li dxz + 138 -0.409218 7 Li dyy 142 0.395029 7 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.168221D+00 + MO Center= 2.3D-01, 1.7D-01, -4.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.525487 5 Li s 123 -2.449811 7 Li s + 79 1.352764 5 Li dxz 53 -1.133725 4 H s + 69 1.122786 5 Li s 131 1.106629 7 Li s + 33 1.092519 2 H s 73 -1.076146 5 Li s + 137 -1.080893 7 Li dxz 127 -1.018259 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.180652D+00 + MO Center= 1.7D-01, -3.5D-01, 9.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.970188 6 Li s 33 -1.584107 2 H s + 53 -1.584011 4 H s 14 -1.525079 1 Li s + 73 1.223160 5 Li s 131 1.196752 7 Li s + 102 -1.041156 6 Li s 10 0.970322 1 Li s + 123 0.799541 7 Li s 65 0.776950 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.195394D+00 + MO Center= -8.2D-01, -9.3D-01, -8.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.327944 2 H s 53 -1.300635 4 H s + 123 -1.089084 7 Li s 22 -1.079341 1 Li dyz + 19 1.012572 1 Li dxy 65 0.990519 5 Li s + 131 0.890000 7 Li s 73 -0.859210 5 Li s + 28 0.841635 1 Li dyz 25 -0.781726 1 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.201339D+00 + MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.824049 6 Li s 6 -2.023477 1 Li s + 98 1.641624 6 Li s 27 1.136828 1 Li dyy + 115 -1.111111 6 Li dyy 20 0.987016 1 Li dxz + 65 -0.978002 5 Li s 123 -0.929019 7 Li s + 26 -0.919372 1 Li dxz 69 -0.877331 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.211896D+00 + MO Center= 7.5D-01, -1.1D+00, 7.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.095088 6 Li dyz 107 1.086530 6 Li dxy + 33 1.073273 2 H s 53 -1.053937 4 H s + 113 -0.861473 6 Li dxy 116 0.861840 6 Li dyz + 131 0.804177 7 Li s 73 -0.799853 5 Li s + 127 -0.767562 7 Li s 123 -0.755702 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.216245D+00 + MO Center= 3.1D-01, -9.5D-01, 2.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -2.080557 5 Li s 123 -2.061744 7 Li s + 6 1.944131 1 Li s 69 -1.817038 5 Li s + 127 -1.792793 7 Li s 10 1.552659 1 Li s + 94 -1.501884 6 Li s 53 1.052127 4 H s + 33 0.994910 2 H s 115 0.895866 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.221686D+00 + MO Center= 9.2D-02, -1.3D+00, 7.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.894596 6 Li s 6 1.823067 1 Li s + 10 1.638809 1 Li s 94 -1.235424 6 Li s + 26 1.143011 1 Li dxz 114 -1.098650 6 Li dxz + 108 1.021954 6 Li dxz 14 -0.999832 1 Li s + 20 -1.003574 1 Li dxz 102 0.986157 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.235561D+00 + MO Center= -3.8D-01, -7.8D-01, -3.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.063497 7 Li s 65 1.044216 5 Li s + 19 -0.718428 1 Li dxy 22 -0.708628 1 Li dyz + 14 0.641093 1 Li s 32 0.602395 2 H s + 108 -0.588837 6 Li dxz 52 0.585030 4 H s + 78 -0.575835 5 Li dxy 139 -0.565650 7 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.246283D+00 + MO Center= 5.4D-01, -9.1D-01, 5.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.348685 6 Li s 123 1.559460 7 Li s + 65 1.541393 5 Li s 32 1.209432 2 H s + 52 1.198949 4 H s 112 -1.096195 6 Li dxx + 117 -1.098330 6 Li dzz 115 -1.060790 6 Li dyy + 107 0.958964 6 Li dxy 110 0.926478 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.300458D+00 + MO Center= 4.9D-01, -8.0D-01, 4.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.178895 5 Li s 123 -3.072531 7 Li s + 83 -1.303400 5 Li dxx 146 1.276157 7 Li dzz + 86 -1.217835 5 Li dyy 88 -1.201920 5 Li dzz + 141 1.178272 7 Li dxx 144 1.177384 7 Li dyy + 110 0.856506 6 Li dyz 107 -0.846896 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.323271D+00 + MO Center= -1.3D-01, -9.2D-01, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.769363 7 Li s 65 2.665529 5 Li s + 41 1.521759 3 H s 14 1.433540 1 Li s + 148 -1.320152 8 H s 20 1.270892 1 Li dxz + 10 -1.164839 1 Li s 98 -1.115635 6 Li s + 108 1.062373 6 Li dxz 73 -0.988854 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.327305D+00 + MO Center= -8.4D-01, -9.7D-01, -7.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.378743 8 H s 41 1.369335 3 H s + 123 -1.101673 7 Li s 65 0.893504 5 Li s + 23 0.842060 1 Li dzz 18 -0.679078 1 Li dxx + 22 0.667420 1 Li dyz 19 -0.643002 1 Li dxy + 47 0.628235 3 H px 154 0.629164 8 H px + + Vector 130 Occ=0.000000D+00 E= 1.328259D+00 + MO Center= 1.0D-01, 2.0D+00, 5.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.007963 8 H s 41 5.947094 3 H s + 47 2.673661 3 H px 154 2.661311 8 H px + 49 2.643601 3 H pz 156 2.633751 8 H pz + 6 -2.163394 1 Li s 102 -1.572449 6 Li s + 42 1.394811 3 H s 14 1.316572 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.382025D+00 + MO Center= 2.3D-01, -9.2D-01, 4.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.406689 7 Li s 65 -1.832131 5 Li s + 141 -1.000064 7 Li dxx 146 -0.995547 7 Li dzz + 138 -0.901172 7 Li dyy 144 -0.895141 7 Li dyy + 88 0.765504 5 Li dzz 83 0.759009 5 Li dxx + 80 0.741016 5 Li dyy 86 0.706569 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.386627D+00 + MO Center= 1.8D-01, -5.7D-01, -1.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.877935 5 Li s 123 3.540994 7 Li s + 6 2.691471 1 Li s 88 -1.648560 5 Li dzz + 83 -1.635801 5 Li dxx 141 -1.496902 7 Li dxx + 146 -1.500509 7 Li dzz 86 -1.287348 5 Li dyy + 80 -1.206937 5 Li dyy 144 -1.159516 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.495663D+00 + MO Center= -4.3D-01, -6.0D-01, -4.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.731787 1 Li s 65 10.570337 5 Li s + 123 10.548943 7 Li s 94 6.385243 6 Li s + 24 -4.856922 1 Li dxx 29 -4.855930 1 Li dzz + 27 -4.787740 1 Li dyy 86 -3.543054 5 Li dyy + 144 -3.534840 7 Li dyy 88 -3.481976 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.538625D+00 + MO Center= -1.3D-01, 4.5D-01, -8.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.404084 7 Li s 65 16.243922 5 Li s + 144 5.467945 7 Li dyy 86 -5.420080 5 Li dyy + 141 5.409081 7 Li dxx 146 5.423220 7 Li dzz + 83 -5.359904 5 Li dxx 88 -5.359229 5 Li dzz + 119 2.815498 7 Li s 61 -2.787921 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.569041D+00 + MO Center= -7.7D-01, -6.2D-01, -8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.361129 1 Li s 65 -11.115330 5 Li s + 123 -10.890394 7 Li s 24 -6.559554 1 Li dxx + 29 -6.555565 1 Li dzz 27 -6.355985 1 Li dyy + 83 4.008097 5 Li dxx 146 3.939785 7 Li dzz + 88 3.874733 5 Li dzz 141 3.790262 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.593013D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 23.077448 6 Li s 112 -7.991400 6 Li dxx + 117 -7.981747 6 Li dzz 115 -7.632556 6 Li dyy + 90 -4.010345 6 Li s 109 -4.003673 6 Li dyy + 123 -3.915710 7 Li s 65 -3.869337 5 Li s + 111 -3.767736 6 Li dzz 6 -3.747970 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.246278D+00 + MO Center= 1.9D-01, 2.6D+00, 2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.766980 1 Li s 73 -1.988869 5 Li s + 131 -1.984504 7 Li s 148 1.907751 8 H s + 149 -1.403037 8 H s 147 -1.221755 8 H s + 41 1.136431 3 H s 42 -1.068034 3 H s + 102 1.025011 6 Li s 40 -1.009987 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.295309D+00 + MO Center= 7.4D-02, 2.6D+00, 9.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.933100 3 H s 148 -3.633931 8 H s + 102 3.537232 6 Li s 14 -2.814371 1 Li s + 42 -2.282638 3 H s 149 2.021471 8 H s + 43 1.766185 3 H s 150 -1.572909 8 H s + 40 -1.215201 3 H s 147 1.004190 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420325D+00 + MO Center= 1.0D-01, -1.1D+00, -8.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.399499 4 H s 32 3.187708 2 H s + 51 2.134497 4 H s 31 -1.974163 2 H s + 53 1.308223 4 H s 50 -1.216079 4 H s + 33 -1.137674 2 H s 30 1.123815 2 H s + 67 -0.576878 5 Li py 125 0.545322 7 Li py + + Vector 140 Occ=0.000000D+00 E= 2.422590D+00 + MO Center= -7.6D-02, -1.1D+00, 8.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.012227 2 H s 52 2.742768 4 H s + 31 -2.124821 2 H s 33 -2.032362 2 H s + 51 -1.963534 4 H s 53 -1.940534 4 H s + 30 1.222038 2 H s 50 1.130416 4 H s + 6 0.894679 1 Li s 127 0.793009 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.203211D+00 + MO Center= 1.3D-01, 2.6D+00, 1.4D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.654924 3 H s 148 0.653189 8 H s + 44 0.526489 3 H px 46 0.519809 3 H pz + 14 0.511441 1 Li s 151 -0.512222 8 H px + 153 -0.505158 8 H pz 42 -0.478044 3 H s + 73 -0.459060 5 Li s 131 -0.458830 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.472803D+00 + MO Center= 1.5D-01, 2.6D+00, 1.6D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.974868 5 Li s 123 -0.961133 7 Li s + 153 0.622164 8 H pz 151 -0.613477 8 H px + 46 0.590430 3 H pz 44 -0.582856 3 H px + 156 -0.344821 8 H pz 154 0.340017 8 H px + 88 -0.335087 5 Li dzz 49 -0.328553 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.538758D+00 + MO Center= 1.5D-01, 2.5D+00, 1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.583996 5 Li s 123 1.587597 7 Li s + 6 -0.898883 1 Li s 152 0.889157 8 H py + 45 0.810574 3 H py 88 -0.721961 5 Li dzz + 141 -0.715762 7 Li dxx 146 -0.711893 7 Li dzz + 83 -0.705260 5 Li dxx 86 -0.604896 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.771989D+00 + MO Center= 8.9D-03, -1.1D+00, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.344761 2 H s 52 -1.335583 4 H s + 65 0.711998 5 Li s 123 -0.703169 7 Li s + 35 -0.676006 2 H py 55 0.665475 4 H py + 38 0.502695 2 H py 58 -0.495961 4 H py + 56 0.461601 4 H pz 34 -0.454429 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.799656D+00 + MO Center= 4.7D-02, 5.6D-01, 5.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.275851 6 Li s 10 0.731338 1 Li s + 32 -0.699772 2 H s 52 -0.695888 4 H s + 45 -0.665039 3 H py 102 -0.626925 6 Li s + 152 0.547590 8 H py 65 0.516673 5 Li s + 123 0.516020 7 Li s 48 0.491783 3 H py + + Vector 146 Occ=0.000000D+00 E= 3.800285D+00 + MO Center= 1.3D-01, 2.5D+00, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.653119 3 H pz 44 0.648487 3 H px + 153 0.625279 8 H pz 151 -0.619827 8 H px + 49 0.487499 3 H pz 47 -0.482387 3 H px + 156 -0.469300 8 H pz 154 0.466289 8 H px + 52 0.171607 4 H s 56 -0.133221 4 H pz + + Vector 147 Occ=0.000000D+00 E= 3.822809D+00 + MO Center= 9.2D-02, 8.4D-01, 7.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.966787 5 Li s 123 0.955406 7 Li s + 52 -0.823703 4 H s 32 -0.812657 2 H s + 102 -0.795764 6 Li s 45 0.669128 3 H py + 152 -0.658624 8 H py 55 0.527912 4 H py + 95 -0.526404 6 Li px 97 -0.524791 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.836079D+00 + MO Center= 3.3D-03, -1.1D+00, -3.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.411523 1 Li s 6 -1.117598 1 Li s + 65 -0.920509 5 Li s 123 -0.923741 7 Li s + 102 -0.903943 6 Li s 32 0.836610 2 H s + 52 0.840507 4 H s 54 0.690760 4 H px + 7 -0.664296 1 Li px 36 0.660254 2 H pz + + Vector 149 Occ=0.000000D+00 E= 3.859208D+00 + MO Center= -1.7D-02, -1.1D+00, 3.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.823594 2 H pz 54 -0.809665 4 H px + 39 -0.635664 2 H pz 57 0.624654 4 H px + 9 -0.415310 1 Li pz 7 0.390504 1 Li px + 34 0.352710 2 H px 56 -0.315412 4 H pz + 37 -0.266594 2 H px 29 -0.262642 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.920351D+00 + MO Center= 2.3D-02, -1.2D+00, -1.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.712161 4 H pz 34 0.704410 2 H px + 59 0.607428 4 H pz 37 -0.599989 2 H px + 55 0.587939 4 H py 35 -0.576512 2 H py + 58 -0.542348 4 H py 38 0.530895 2 H py + 73 -0.511921 5 Li s 131 0.514241 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.977142D+00 + MO Center= 2.6D-02, -1.2D+00, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.126822 6 Li s 6 0.733879 1 Li s + 34 0.645814 2 H px 56 0.648815 4 H pz + 59 -0.601239 4 H pz 37 -0.598028 2 H px + 36 -0.547225 2 H pz 54 -0.526168 4 H px + 39 0.505865 2 H pz 57 0.486896 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.327883D+00 + MO Center= -3.6D-01, 3.7D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.588947 7 Li s 65 -3.148466 5 Li s + 118 -1.226067 7 Li s 60 1.067230 5 Li s + 119 0.959400 7 Li s 141 -0.918375 7 Li dxx + 146 -0.918151 7 Li dzz 144 -0.907719 7 Li dyy + 61 -0.831728 5 Li s 73 -0.810155 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333478D+00 + MO Center= 1.1D-01, 1.9D-01, -3.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.276060 5 Li s 123 2.808691 7 Li s + 6 -1.314292 1 Li s 60 -1.168273 5 Li s + 118 -1.009716 7 Li s 61 0.935928 5 Li s + 94 0.930804 6 Li s 119 0.812001 7 Li s + 86 -0.807222 5 Li dyy 88 -0.803442 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.350993D+00 + MO Center= -2.3D-01, -1.3D+00, -2.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.431324 1 Li s 94 -2.980805 6 Li s + 1 -1.183032 1 Li s 65 0.977880 5 Li s + 89 0.955358 6 Li s 2 0.924206 1 Li s + 123 0.908929 7 Li s 27 -0.902200 1 Li dyy + 24 -0.884359 1 Li dxx 29 -0.885911 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397259D+00 + MO Center= 2.0D-01, -1.5D+00, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.389755 6 Li s 6 2.662551 1 Li s + 89 -1.227193 6 Li s 1 -1.004114 1 Li s + 90 0.985736 6 Li s 112 -0.911236 6 Li dxx + 117 -0.911353 6 Li dzz 115 -0.876471 6 Li dyy + 2 0.824839 1 Li s 106 -0.803390 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.545901D+00 + MO Center= 1.3D-01, 2.6D+00, 1.5D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.599699 3 H s 148 -1.600932 8 H s + 102 -1.063699 6 Li s 14 1.024758 1 Li s + 47 0.970644 3 H px 154 0.971236 8 H px + 49 0.957638 3 H pz 156 0.958288 8 H pz + 44 -0.839195 3 H px 151 -0.841044 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.784554D+00 + Vector 1 Occ=1.000000D+00 E=-1.784578D+00 MO Center= -1.9D+00, 3.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586900 7 Li s 119 0.437390 7 Li s + 118 0.586900 7 Li s 119 0.437389 7 Li s + 123 0.074911 7 Li s 144 -0.033145 7 Li dyy + 146 -0.032579 7 Li dzz 141 -0.032385 7 Li dxx + 73 0.031599 5 Li s Vector 2 Occ=1.000000D+00 E=-1.784060D+00 MO Center= 1.7D+00, 3.9D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586890 5 Li s 61 0.437385 5 Li s + 65 0.074869 5 Li s 86 -0.033205 5 Li dyy + 83 -0.032542 5 Li dxx 88 -0.032431 5 Li dzz + 131 0.031562 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761691D+00 + Vector 3 Occ=1.000000D+00 E=-1.761710D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587019 6 Li s 90 0.434703 6 Li s + 89 0.587019 6 Li s 90 0.434700 6 Li s + 94 0.099176 6 Li s 112 -0.041965 6 Li dxx + 117 -0.041927 6 Li dzz 115 -0.040192 6 Li dyy + 102 -0.028290 6 Li s 98 0.027356 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758072D+00 + Vector 4 Occ=1.000000D+00 E=-1.758094D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587166 1 Li s 2 0.434090 1 Li s + 1 0.587165 1 Li s 2 0.434088 1 Li s + 6 0.101490 1 Li s 24 -0.043945 1 Li dxx + 29 -0.043925 1 Li dzz 27 -0.042075 1 Li dyy + 10 0.029804 1 Li s 14 -0.025067 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.969995D-01 + Vector 5 Occ=1.000000D+00 E=-3.970279D-01 MO Center= 1.3D-01, 2.6D+00, 1.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246511 3 H s 148 0.243630 8 H s - 149 0.200009 8 H s 42 0.191208 3 H s - 40 0.181555 3 H s 147 0.181245 8 H s + 41 0.246512 3 H s 148 0.243631 8 H s + 149 0.199996 8 H s 42 0.191226 3 H s + 40 0.181547 3 H s 147 0.181237 8 H s + 14 -0.116250 1 Li s 73 0.097642 5 Li s + 131 0.097154 7 Li s 102 -0.071329 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.889850D-01 - MO Center= 1.0D-02, -1.1D+00, 1.1D-02, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.889715D-01 + MO Center= 9.6D-03, -1.1D+00, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.279069 2 H s 52 0.276766 4 H s - 94 0.177363 6 Li s 6 0.172571 1 Li s - 31 0.173173 2 H s 51 0.172183 4 H s + 32 0.279067 2 H s 52 0.276572 4 H s + 94 0.177403 6 Li s 6 0.172606 1 Li s + 31 0.173233 2 H s 51 0.172119 4 H s + 65 0.132927 5 Li s 123 0.132998 7 Li s + 33 -0.126897 2 H s 53 -0.126828 4 H s - Vector 7 Occ=1.000000D+00 E=-2.558748D-01 - MO Center= 2.6D-02, -1.1D+00, 7.6D-03, r^2= 4.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.558984D-01 + MO Center= 2.7D-02, -1.1D+00, 6.8D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.317634 2 H s 52 -0.318129 4 H s - 31 0.195411 2 H s 51 -0.196205 4 H s - 65 -0.157792 5 Li s 123 0.156991 7 Li s + 32 0.317470 2 H s 52 -0.318120 4 H s + 31 0.195367 2 H s 51 -0.196256 4 H s + 65 -0.157836 5 Li s 123 0.156969 7 Li s + 50 -0.128784 4 H s 30 0.128134 2 H s + 61 0.066336 5 Li s 119 -0.065914 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.613444D-01 - MO Center= -1.9D+00, 1.1D+00, 1.8D+00, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.613560D-01 + MO Center= -1.9D+00, 1.1D+00, 1.8D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.594991 7 Li s 123 0.484094 7 Li s - 65 0.190053 5 Li s 69 0.184021 5 Li s - 125 0.173917 7 Li py 124 -0.160885 7 Li px + 127 0.599436 7 Li s 123 0.486878 7 Li s + 65 0.181665 5 Li s 125 0.175552 7 Li py + 69 0.172884 5 Li s 124 -0.161970 7 Li px + 126 0.150932 7 Li pz 119 -0.136443 7 Li s + 131 0.133522 7 Li s 98 -0.106962 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.609442D-01 - MO Center= 1.7D+00, 1.3D+00, -1.9D+00, r^2= 9.8D+00 + Vector 9 Occ=0.000000D+00 E=-1.609468D-01 + MO Center= 1.8D+00, 1.2D+00, -2.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.631409 5 Li s 65 0.475264 5 Li s - 127 -0.276049 7 Li s 73 0.250689 5 Li s - 131 -0.232980 7 Li s 67 0.191903 5 Li py - 123 -0.169678 7 Li s 68 -0.165993 5 Li pz + 69 0.634328 5 Li s 65 0.478328 5 Li s + 127 -0.265553 7 Li s 73 0.251191 5 Li s + 131 -0.231470 7 Li s 67 0.192781 5 Li py + 68 -0.166864 5 Li pz 123 -0.161175 7 Li s + 66 0.147362 5 Li px 61 -0.135101 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.422720D-01 + Vector 10 Occ=0.000000D+00 E=-1.422722D-01 MO Center= 6.2D-01, -9.9D-01, 6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.574512 6 Li s 102 0.574637 6 Li s - 14 -0.445325 1 Li s 43 -0.318748 3 H s - 150 0.299282 8 H s 94 0.281866 6 Li s - 10 -0.251895 1 Li s 6 -0.237139 1 Li s + 102 0.576928 6 Li s 98 0.573151 6 Li s + 14 -0.446682 1 Li s 43 -0.319036 3 H s + 150 0.299577 8 H s 94 0.281819 6 Li s + 10 -0.251898 1 Li s 6 -0.237315 1 Li s + 33 -0.143387 2 H s 53 -0.143885 4 H s - Vector 11 Occ=0.000000D+00 E=-1.325898D-01 - MO Center= -4.2D-01, -2.5D+00, -4.2D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.325836D-01 + MO Center= -4.1D-01, -2.5D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.518854 6 Li s 10 0.488041 1 Li s - 33 -0.470913 2 H s 53 -0.469631 4 H s - 14 0.415350 1 Li s 6 0.246683 1 Li s - 73 -0.236607 5 Li s 131 -0.233948 7 Li s - 102 0.185432 6 Li s 12 -0.154430 1 Li py + 98 0.518222 6 Li s 10 0.486886 1 Li s + 33 -0.471181 2 H s 53 -0.469829 4 H s + 14 0.417587 1 Li s 6 0.246668 1 Li s + 73 -0.239384 5 Li s 131 -0.236621 7 Li s + 102 0.188229 6 Li s 12 -0.155027 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.076195D-01 + Vector 12 Occ=0.000000D+00 E=-1.076121D-01 MO Center= 2.6D-01, -6.8D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.658651 3 H s 14 0.501687 1 Li s - 150 -0.493769 8 H s 100 -0.389248 6 Li py - 10 -0.332886 1 Li s 102 -0.304771 6 Li s - 128 -0.232298 7 Li px 72 -0.210973 5 Li pz - 70 0.162058 5 Li px 129 -0.154241 7 Li py + 43 0.659781 3 H s 14 0.501245 1 Li s + 150 -0.494577 8 H s 100 -0.390342 6 Li py + 10 -0.333654 1 Li s 102 -0.303889 6 Li s + 128 -0.233057 7 Li px 72 -0.210754 5 Li pz + 70 0.161911 5 Li px 129 -0.154842 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.068963D-01 - MO Center= -5.0D-02, 4.4D-02, 1.3D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.068965D-01 + MO Center= -5.7D-02, 4.5D-02, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.422463 7 Li px 72 0.409517 5 Li pz - 73 0.318609 5 Li s 131 -0.295168 7 Li s - 130 -0.271625 7 Li pz 33 0.264288 2 H s - 53 -0.248303 4 H s 70 0.232048 5 Li px - 127 -0.224126 7 Li s 69 0.219030 5 Li s + 128 -0.422869 7 Li px 72 0.408995 5 Li pz + 73 0.318931 5 Li s 131 -0.294287 7 Li s + 130 -0.273451 7 Li pz 33 0.264076 2 H s + 53 -0.246526 4 H s 70 0.230895 5 Li px + 127 -0.223865 7 Li s 69 0.218132 5 Li s - Vector 14 Occ=0.000000D+00 E=-1.062527D-01 - MO Center= -3.7D-02, 1.3D-01, -2.3D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.062552D-01 + MO Center= -3.1D-02, 1.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.206605 8 H s 43 1.147258 3 H s - 10 -0.888470 1 Li s 98 0.877096 6 Li s - 70 -0.299686 5 Li px 130 -0.266286 7 Li pz - 102 -0.243837 6 Li s 53 0.207939 4 H s - 12 0.194811 1 Li py 13 -0.172878 1 Li pz + 150 -1.206447 8 H s 43 1.146773 3 H s + 10 -0.888072 1 Li s 98 0.876608 6 Li s + 70 -0.300946 5 Li px 130 -0.265464 7 Li pz + 102 -0.244736 6 Li s 53 0.209158 4 H s + 12 0.195746 1 Li py 13 -0.172893 1 Li pz - Vector 15 Occ=0.000000D+00 E=-9.760483D-02 - MO Center= 2.1D-02, -6.5D-01, 5.8D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.758807D-02 + MO Center= 1.9D-02, -6.5D-01, 5.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.532458 7 Li py 71 -0.517819 5 Li py - 33 0.490678 2 H s 53 -0.481984 4 H s - 70 0.328834 5 Li px 130 -0.328650 7 Li pz - 72 -0.323463 5 Li pz 128 0.315875 7 Li px - 73 0.273396 5 Li s 131 -0.272068 7 Li s + 129 0.533945 7 Li py 71 -0.518603 5 Li py + 33 0.492781 2 H s 53 -0.483685 4 H s + 70 0.329622 5 Li px 130 -0.329245 7 Li pz + 72 -0.324024 5 Li pz 128 0.316593 7 Li px + 73 0.295104 5 Li s 131 -0.293464 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.259619D-02 - MO Center= 2.5D-02, 5.2D-01, -3.5D-02, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-9.258664D-02 + MO Center= 2.7D-02, 5.1D-01, -3.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.884644 1 Li s 131 -0.644833 7 Li s - 73 -0.639302 5 Li s 71 -0.570691 5 Li py - 129 -0.562604 7 Li py 127 0.533385 7 Li s - 69 0.523388 5 Li s 150 -0.408585 8 H s - 53 -0.403743 4 H s 33 -0.397983 2 H s + 14 0.880884 1 Li s 131 -0.647053 7 Li s + 73 -0.640241 5 Li s 71 -0.572475 5 Li py + 129 -0.563769 7 Li py 127 0.532629 7 Li s + 69 0.521944 5 Li s 150 -0.408334 8 H s + 53 -0.405023 4 H s 33 -0.398858 2 H s - Vector 17 Occ=0.000000D+00 E=-7.870057D-02 + Vector 17 Occ=0.000000D+00 E=-7.865619D-02 MO Center= 1.6D-01, 2.2D+00, 1.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.322419 1 Li s 73 -4.118429 5 Li s - 131 -4.135164 7 Li s 102 1.907868 6 Li s - 10 0.812289 1 Li s 134 0.706510 7 Li pz - 74 0.689472 5 Li px 76 -0.643192 5 Li pz - 16 0.637565 1 Li py 132 -0.638805 7 Li px + 14 5.299586 1 Li s 73 -4.097207 5 Li s + 131 -4.115644 7 Li s 102 1.891934 6 Li s + 10 0.810688 1 Li s 134 0.705626 7 Li pz + 74 0.688252 5 Li px 76 -0.641782 5 Li pz + 132 -0.637618 7 Li px 16 0.632805 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.138664D-02 - MO Center= 6.6D-02, -8.8D-01, 5.5D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.134380D-02 + MO Center= 6.4D-02, -8.7D-01, 5.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.037518 5 Li s 131 -1.984963 7 Li s - 33 0.670080 2 H s 53 -0.665409 4 H s - 76 0.575483 5 Li pz 132 -0.555524 7 Li px - 134 0.528657 7 Li pz 74 -0.524486 5 Li px - 101 -0.526673 6 Li pz 99 0.523556 6 Li px + 73 2.105947 5 Li s 131 -2.050993 7 Li s + 33 0.679016 2 H s 53 -0.673539 4 H s + 76 0.580472 5 Li pz 132 -0.560161 7 Li px + 134 0.533001 7 Li pz 74 -0.529115 5 Li px + 101 -0.530526 6 Li pz 99 0.527623 6 Li px - Vector 19 Occ=0.000000D+00 E=-6.853251D-02 - MO Center= 1.8D-01, 1.0D+00, 1.9D-01, r^2= 2.4D+01 + Vector 19 Occ=0.000000D+00 E=-6.850251D-02 + MO Center= 1.8D-01, 1.0D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.717001 6 Li s 14 -4.751429 1 Li s - 150 3.056664 8 H s 43 -2.765177 3 H s - 98 1.437857 6 Li s 104 0.949856 6 Li py - 10 -0.841541 1 Li s 128 -0.811784 7 Li px - 72 -0.792727 5 Li pz 16 -0.767716 1 Li py + 102 5.664451 6 Li s 14 -4.697271 1 Li s + 150 3.068400 8 H s 43 -2.780191 3 H s + 98 1.442169 6 Li s 104 0.929470 6 Li py + 10 -0.842844 1 Li s 128 -0.811204 7 Li px + 72 -0.792145 5 Li pz 16 -0.752563 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.362262D-02 - MO Center= 2.5D-01, -3.0D+00, 2.2D-01, r^2= 2.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.343640D-02 + MO Center= 2.6D-01, -2.9D+00, 2.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.826718 6 Li s 73 -2.085014 5 Li s - 131 -2.063454 7 Li s 33 -1.570352 2 H s - 53 -1.562397 4 H s 43 -0.832823 3 H s - 103 -0.739287 6 Li px 105 -0.732419 6 Li pz - 127 0.653762 7 Li s 69 0.646436 5 Li s + 102 5.076367 6 Li s 73 -2.298503 5 Li s + 131 -2.276548 7 Li s 33 -1.599386 2 H s + 53 -1.591405 4 H s 43 -0.843679 3 H s + 103 -0.774630 6 Li px 105 -0.766491 6 Li pz + 14 0.700707 1 Li s 127 0.677204 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.193479D-02 - MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.180974D-02 + MO Center= -2.4D-01, -1.1D+00, -2.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.481944 6 Li s 14 -3.591964 1 Li s - 43 -1.513543 3 H s 150 1.412976 8 H s - 73 -1.082479 5 Li s 131 -1.056664 7 Li s - 15 -0.841010 1 Li px 17 -0.814798 1 Li pz - 100 -0.795477 6 Li py 12 0.784385 1 Li py + 102 5.572808 6 Li s 14 -3.917929 1 Li s + 43 -1.503682 3 H s 150 1.413587 8 H s + 73 -0.974308 5 Li s 131 -0.947985 7 Li s + 15 -0.887973 1 Li px 17 -0.861120 1 Li pz + 100 -0.815063 6 Li py 12 0.800287 1 Li py - Vector 22 Occ=0.000000D+00 E=-5.978072D-02 - MO Center= 9.7D-01, 7.7D-01, 1.0D+00, r^2= 4.3D+01 + Vector 22 Occ=0.000000D+00 E=-5.958335D-02 + MO Center= 9.8D-01, 6.1D-01, 1.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.940670 5 Li s 131 -1.921926 7 Li s - 103 -1.108902 6 Li px 105 1.109066 6 Li pz - 101 0.931723 6 Li pz 99 -0.925579 6 Li px - 76 0.656035 5 Li pz 132 -0.651686 7 Li px - 17 -0.621701 1 Li pz 15 0.593274 1 Li px + 73 2.206410 5 Li s 131 -2.189502 7 Li s + 103 -1.146922 6 Li px 105 1.147926 6 Li pz + 101 0.971959 6 Li pz 99 -0.964832 6 Li px + 76 0.730861 5 Li pz 132 -0.726322 7 Li px + 17 -0.607525 1 Li pz 13 -0.601460 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.615024D-02 - MO Center= -9.8D-01, 3.8D-01, -7.3D-01, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.590533D-02 + MO Center= -9.9D-01, 5.2D-01, -7.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.131770 1 Li px 17 -1.037874 1 Li pz - 105 0.923445 6 Li pz 11 0.906949 1 Li px - 13 -0.857211 1 Li pz 103 -0.836885 6 Li px - 132 -0.785798 7 Li px 128 -0.742729 7 Li px - 72 0.707613 5 Li pz 76 0.706188 5 Li pz + 15 1.133254 1 Li px 73 -1.053352 5 Li s + 17 -1.033919 1 Li pz 11 0.905223 1 Li px + 13 -0.845791 1 Li pz 105 0.816518 6 Li pz + 128 -0.735713 7 Li px 103 -0.727947 6 Li px + 72 0.697413 5 Li pz 132 -0.660533 7 Li px - Vector 24 Occ=0.000000D+00 E=-5.556724D-02 - MO Center= 1.4D+00, -1.5D-01, 1.3D+00, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.539236D-02 + MO Center= 1.3D+00, -1.5D-01, 1.2D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.365411 1 Li s 131 -3.128993 7 Li s - 73 -3.090954 5 Li s 102 -1.809359 6 Li s - 150 -1.809309 8 H s 10 1.751274 1 Li s - 43 1.520671 3 H s 17 1.333141 1 Li pz - 15 1.256360 1 Li px 103 1.021372 6 Li px + 14 7.551891 1 Li s 131 -2.934326 7 Li s + 73 -2.845201 5 Li s 150 -1.820922 8 H s + 10 1.756521 1 Li s 43 1.544500 3 H s + 102 -1.465972 6 Li s 17 1.231707 1 Li pz + 15 1.140867 1 Li px 104 0.991923 6 Li py - Vector 25 Occ=0.000000D+00 E=-5.345864D-02 - MO Center= -8.2D-01, 1.4D+00, -9.4D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.294210D-02 + MO Center= -7.8D-01, 1.3D+00, -9.0D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.691086 6 Li s 14 4.592516 1 Li s - 131 -4.331678 7 Li s 73 -4.295297 5 Li s - 98 1.253570 6 Li s 134 1.200378 7 Li pz - 74 1.176192 5 Li px 76 -1.133767 5 Li pz - 132 -1.112909 7 Li px 16 0.950918 1 Li py + 14 4.751022 1 Li s 102 4.202863 6 Li s + 131 -4.172410 7 Li s 73 -4.116980 5 Li s + 98 1.277031 6 Li s 134 1.162724 7 Li pz + 74 1.136999 5 Li px 76 -1.088092 5 Li pz + 132 -1.072542 7 Li px 10 0.988103 1 Li s - Vector 26 Occ=0.000000D+00 E=-4.619368D-02 - MO Center= -6.3D-01, -1.2D-01, -6.4D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.592309D-02 + MO Center= -6.3D-01, -1.2D-01, -6.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.073858 7 Li s 132 0.891466 7 Li px - 76 -0.838211 5 Li pz 73 -0.760166 5 Li s - 17 -0.522731 1 Li pz 15 0.457927 1 Li px - 74 -0.431591 5 Li px 134 0.375534 7 Li pz - 105 0.299189 6 Li pz 103 -0.222354 6 Li px + 132 -0.836769 7 Li px 131 -0.832131 7 Li s + 76 0.801038 5 Li pz 73 0.652541 5 Li s + 17 0.496430 1 Li pz 15 -0.459824 1 Li px + 74 0.445523 5 Li px 134 -0.415695 7 Li pz + 105 -0.309156 6 Li pz 103 0.267009 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.571128D-02 - MO Center= 6.9D-01, -3.4D+00, 6.9D-01, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.502757D-02 + MO Center= 6.4D-01, -3.3D+00, 6.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.991719 6 Li s 73 -4.966522 5 Li s - 14 4.858156 1 Li s 131 -4.864458 7 Li s - 16 1.650035 1 Li py 33 -1.619815 2 H s - 53 -1.605129 4 H s 104 1.569900 6 Li py - 103 -1.431656 6 Li px 98 1.412416 6 Li s + 14 4.391730 1 Li s 73 -4.321039 5 Li s + 131 -4.249314 7 Li s 102 4.151799 6 Li s + 33 -1.658659 2 H s 53 -1.645266 4 H s + 98 1.528568 6 Li s 16 1.503129 1 Li py + 104 1.385063 6 Li py 103 -1.316528 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.451359D-02 - MO Center= -8.4D-01, -2.6D-01, -8.2D-01, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.399181D-02 + MO Center= -7.9D-01, -3.2D-01, -7.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.377633 6 Li s 73 -8.749901 5 Li s - 131 -8.650370 7 Li s 14 6.603779 1 Li s - 104 2.354544 6 Li py 16 2.249950 1 Li py - 76 -1.235451 5 Li pz 132 -1.207387 7 Li px - 98 0.959969 6 Li s 103 -0.887189 6 Li px + 102 11.635480 6 Li s 73 -9.146134 5 Li s + 131 -9.041949 7 Li s 14 7.133533 1 Li s + 104 2.414519 6 Li py 16 2.330538 1 Li py + 76 -1.287190 5 Li pz 132 -1.256533 7 Li px + 98 1.044226 6 Li s 103 -0.942554 6 Li px - Vector 29 Occ=0.000000D+00 E=-4.044746D-02 - MO Center= -1.1D+00, -1.7D+00, -1.1D+00, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.967632D-02 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.756398 6 Li s 73 -2.713848 5 Li s - 131 -2.653569 7 Li s 14 1.621208 1 Li s - 16 1.156246 1 Li py 76 -1.129684 5 Li pz - 132 -1.130319 7 Li px 98 1.107164 6 Li s - 15 1.059686 1 Li px 17 1.029721 1 Li pz + 102 4.359263 6 Li s 131 -2.578740 7 Li s + 73 -2.528295 5 Li s 132 -1.154784 7 Li px + 76 -1.107431 5 Li pz 98 1.098139 6 Li s + 16 1.069518 1 Li py 15 0.921426 1 Li px + 17 0.887254 1 Li pz 14 0.752388 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.028290D-02 - MO Center= 1.6D-01, -1.5D+00, 1.9D-01, r^2= 7.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.962732D-02 + MO Center= 1.4D-01, -1.4D+00, 1.9D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.160863 5 Li s 131 -3.949069 7 Li s - 76 1.397379 5 Li pz 74 -1.341124 5 Li px - 132 -1.340031 7 Li px 134 1.317945 7 Li pz - 133 -0.934605 7 Li py 75 0.870413 5 Li py - 33 0.755864 2 H s 53 -0.747568 4 H s + 73 3.081912 5 Li s 131 -2.792797 7 Li s + 76 1.259673 5 Li pz 132 -1.163878 7 Li px + 74 -1.146595 5 Li px 134 1.136463 7 Li pz + 133 -1.113605 7 Li py 75 1.032627 5 Li py + 33 0.696073 2 H s 53 -0.674392 4 H s - Vector 31 Occ=0.000000D+00 E=-3.796573D-02 - MO Center= 2.5D-01, -2.2D-02, 1.8D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.721503D-02 + MO Center= 2.5D-01, 1.7D-02, 1.7D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.374744 1 Li s 73 -16.750609 5 Li s - 131 -16.753328 7 Li s 102 14.558653 6 Li s - 75 3.432297 5 Li py 133 3.391995 7 Li py - 134 2.622017 7 Li pz 74 2.552299 5 Li px - 76 -2.219374 5 Li pz 132 -2.212609 7 Li px + 14 19.172622 1 Li s 73 -16.356987 5 Li s + 131 -16.294347 7 Li s 102 13.903987 6 Li s + 75 3.379855 5 Li py 133 3.329430 7 Li py + 134 2.569627 7 Li pz 74 2.512220 5 Li px + 76 -2.142642 5 Li pz 132 -2.127554 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.547158D-02 - MO Center= -1.1D-01, -1.4D+00, -1.3D-01, r^2= 5.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.513101D-02 + MO Center= -1.1D-01, -1.5D+00, -1.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.631656 5 Li s 131 -20.609382 7 Li s - 69 4.386635 5 Li s 127 -4.397564 7 Li s - 17 4.070234 1 Li pz 15 -4.036571 1 Li px - 75 -3.548887 5 Li py 133 3.523035 7 Li py - 103 -3.110933 6 Li px 105 3.120572 6 Li pz + 73 19.769634 5 Li s 131 -19.785855 7 Li s + 69 4.552874 5 Li s 127 -4.566370 7 Li s + 17 3.872247 1 Li pz 15 -3.839493 1 Li px + 75 -3.316784 5 Li py 133 3.299169 7 Li py + 103 -2.985165 6 Li px 105 2.986623 6 Li pz - Vector 33 Occ=0.000000D+00 E=-2.678005D-02 - MO Center= 8.2D-01, -7.0D-01, 8.4D-01, r^2= 1.0D+02 + Vector 33 Occ=0.000000D+00 E=-2.595305D-02 + MO Center= 7.8D-01, -7.2D-01, 8.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.389629 6 Li s 14 44.068622 1 Li s - 103 6.814429 6 Li px 105 6.688029 6 Li pz - 15 5.997605 1 Li px 17 6.005825 1 Li pz - 104 -4.262893 6 Li py 16 3.860274 1 Li py - 76 2.672778 5 Li pz 132 2.663070 7 Li px + 102 -44.179444 6 Li s 14 42.645443 1 Li s + 103 6.507512 6 Li px 105 6.371003 6 Li pz + 15 5.657960 1 Li px 17 5.666275 1 Li pz + 104 -4.452532 6 Li py 16 4.010658 1 Li py + 76 2.757607 5 Li pz 132 2.769502 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.500237D-02 - MO Center= 4.2D-01, 4.4D-01, 9.2D-01, r^2= 8.7D+01 + Vector 34 Occ=0.000000D+00 E=-2.400239D-02 + MO Center= 4.6D-01, -1.2D+00, 4.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.988407 5 Li s 131 -12.437535 7 Li s - 74 -4.849864 5 Li px 134 4.049608 7 Li pz - 17 3.164452 1 Li pz 132 -2.634041 7 Li px - 102 -2.464657 6 Li s 33 -2.282653 2 H s - 53 2.204945 4 H s 103 1.991518 6 Li px + 102 13.827806 6 Li s 14 -10.435987 1 Li s + 103 -4.164424 6 Li px 105 -4.152481 6 Li pz + 15 -3.708838 1 Li px 17 -3.697197 1 Li pz + 16 3.088556 1 Li py 104 -2.616448 6 Li py + 73 -2.012157 5 Li s 127 -1.694884 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.497999D-02 - MO Center= 5.8D-01, -1.2D+00, 1.1D-01, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.375925D-02 + MO Center= 9.2D-01, -2.0D-01, 9.0D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.713449 6 Li s 14 -9.675857 1 Li s - 15 -4.208403 1 Li px 105 -4.119239 6 Li pz - 131 -4.056229 7 Li s 103 -3.519796 6 Li px - 16 3.082313 1 Li py 17 -2.974238 1 Li pz - 104 -2.850720 6 Li py 134 2.691396 7 Li pz + 131 -9.326313 7 Li s 73 9.273878 5 Li s + 134 4.364554 7 Li pz 74 -4.329227 5 Li px + 105 -2.354785 6 Li pz 15 -2.224987 1 Li px + 103 2.093506 6 Li px 17 2.064760 1 Li pz + 53 1.770560 4 H s 33 -1.730979 2 H s - Vector 36 Occ=0.000000D+00 E=-2.319929D-02 - MO Center= -1.5D-01, 8.7D-01, -7.3D-02, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.232184D-02 + MO Center= -1.3D-01, 1.6D+00, 4.9D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.088765 5 Li s 131 -16.882738 7 Li s - 103 -5.365647 6 Li px 105 5.349708 6 Li pz - 76 3.933695 5 Li pz 132 -3.905188 7 Li px - 75 -3.736795 5 Li py 133 3.698044 7 Li py - 127 3.256987 7 Li s 69 -3.194010 5 Li s + 73 20.870380 5 Li s 131 -20.396298 7 Li s + 75 -4.477021 5 Li py 133 4.412213 7 Li py + 103 -4.161832 6 Li px 105 4.047882 6 Li pz + 127 3.704812 7 Li s 15 -3.547099 1 Li px + 69 -3.560788 5 Li s 17 3.283870 1 Li pz - Vector 37 Occ=0.000000D+00 E=-2.272344D-02 - MO Center= -7.3D-01, -7.1D-01, -7.0D-01, r^2= 7.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.200904D-02 + MO Center= -9.7D-01, -6.4D-01, -9.9D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.921706 5 Li s 15 5.686774 1 Li px - 17 -5.486564 1 Li pz 131 5.349071 7 Li s - 132 -2.489919 7 Li px 76 2.444117 5 Li pz - 74 2.394909 5 Li px 127 -2.306652 7 Li s - 134 -2.269272 7 Li pz 69 2.097743 5 Li s + 15 4.807699 1 Li px 17 -4.633411 1 Li pz + 132 -3.886959 7 Li px 76 3.850601 5 Li pz + 105 3.498446 6 Li pz 103 -3.345595 6 Li px + 131 -2.031396 7 Li s 74 1.691099 5 Li px + 13 1.525194 1 Li pz 134 -1.519392 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.213635D-02 - MO Center= -1.1D+00, 6.7D-01, -1.2D+00, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.153529D-02 + MO Center= -1.2D+00, 7.4D-01, -1.4D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.350876 1 Li s 102 -10.016249 6 Li s - 131 -9.093425 7 Li s 73 -8.344336 5 Li s - 17 4.864782 1 Li pz 15 4.590445 1 Li px - 69 -3.948006 5 Li s 127 -3.719209 7 Li s - 10 3.297939 1 Li s 103 1.980758 6 Li px + 14 29.465873 1 Li s 102 -10.812266 6 Li s + 131 -9.844116 7 Li s 73 -8.928326 5 Li s + 17 5.274887 1 Li pz 15 4.948227 1 Li px + 69 -3.755520 5 Li s 127 -3.514896 7 Li s + 10 3.021601 1 Li s 103 2.219130 6 Li px - Vector 39 Occ=0.000000D+00 E=-1.837497D-02 - MO Center= 5.1D-02, -1.6D+00, 1.3D-02, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-1.749302D-02 + MO Center= 7.2D-02, -1.8D+00, 2.6D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.925985 1 Li s 73 -17.516029 5 Li s - 131 -17.408465 7 Li s 102 15.067598 6 Li s - 98 -5.227545 6 Li s 16 4.625858 1 Li py - 10 -4.043674 1 Li s 33 3.281807 2 H s - 134 3.262406 7 Li pz 53 3.237918 4 H s + 14 18.833081 1 Li s 73 -17.211145 5 Li s + 131 -17.086834 7 Li s 102 15.524422 6 Li s + 98 -5.234905 6 Li s 16 4.550836 1 Li py + 10 -4.139975 1 Li s 134 3.216403 7 Li pz + 74 3.195541 5 Li px 33 3.162041 2 H s - Vector 40 Occ=0.000000D+00 E=-1.191657D-02 - MO Center= 4.4D-02, -3.2D-01, 4.3D-02, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.173495D-02 + MO Center= 3.5D-02, -3.2D-01, 3.4D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.338363 6 Li s 14 -33.173572 1 Li s - 98 8.744696 6 Li s 10 -8.279397 1 Li s - 103 -5.558371 6 Li px 105 -5.449471 6 Li pz - 15 -4.916180 1 Li px 17 -4.857123 1 Li pz - 99 -3.282368 6 Li px 101 -3.236027 6 Li pz + 102 37.935455 6 Li s 14 -33.967169 1 Li s + 98 8.824143 6 Li s 10 -8.371707 1 Li s + 103 -5.680497 6 Li px 105 -5.566152 6 Li pz + 15 -5.040363 1 Li px 17 -4.979921 1 Li pz + 99 -3.296503 6 Li px 101 -3.250284 6 Li pz - Vector 41 Occ=0.000000D+00 E=-9.620840D-03 - MO Center= -3.9D-03, -5.5D-01, -2.5D-02, r^2= 5.5D+01 + Vector 41 Occ=0.000000D+00 E=-8.984523D-03 + MO Center= -8.6D-03, -6.2D-01, -3.1D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.580470 1 Li s 102 -8.714167 6 Li s - 73 -2.628843 5 Li s 131 -2.463137 7 Li s - 10 1.887955 1 Li s 15 1.870864 1 Li px - 17 1.828482 1 Li pz 103 1.802240 6 Li px - 98 -1.786782 6 Li s 105 1.747484 6 Li pz + 14 12.629535 1 Li s 102 -7.433724 6 Li s + 73 -2.280529 5 Li s 131 -2.096679 7 Li s + 15 1.614322 1 Li px 103 1.594333 6 Li px + 17 1.574157 1 Li pz 105 1.540147 6 Li pz + 98 -1.493202 6 Li s 10 1.445374 1 Li s - Vector 42 Occ=0.000000D+00 E=-4.000370D-03 - MO Center= -2.7D-01, 8.3D-01, -2.6D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.588376D-03 + MO Center= -2.7D-01, 8.2D-01, -2.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.997244 5 Li s 131 8.961287 7 Li s - 102 -8.889653 6 Li s 14 -7.865885 1 Li s - 10 -4.981268 1 Li s 98 -3.908488 6 Li s - 33 3.177430 2 H s 53 3.167610 4 H s - 43 -2.508187 3 H s 69 1.958423 5 Li s + 73 9.057392 5 Li s 131 9.018152 7 Li s + 102 -8.688542 6 Li s 14 -8.226329 1 Li s + 10 -5.065998 1 Li s 98 -3.876725 6 Li s + 33 3.178872 2 H s 53 3.169973 4 H s + 43 -2.499784 3 H s 69 2.012636 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.536194D-03 - MO Center= -1.2D-01, -7.7D-01, -1.2D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.777956D-03 + MO Center= -1.3D-01, -7.9D-01, -1.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.528023 5 Li s 131 -7.405196 7 Li s - 17 2.155500 1 Li pz 15 -2.136604 1 Li px - 76 1.318604 5 Li pz 132 -1.295510 7 Li px - 33 -1.190890 2 H s 53 1.176215 4 H s - 75 -0.907194 5 Li py 74 -0.894596 5 Li px + 73 7.622063 5 Li s 131 -7.493838 7 Li s + 17 2.186278 1 Li pz 15 -2.164852 1 Li px + 76 1.324547 5 Li pz 132 -1.300323 7 Li px + 33 -1.222474 2 H s 53 1.208180 4 H s + 75 -0.924853 5 Li py 74 -0.907950 5 Li px - Vector 44 Occ=0.000000D+00 E= 4.124721D-03 - MO Center= -3.6D-01, -9.1D-01, -2.7D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 4.270477D-03 + MO Center= -3.6D-01, -9.3D-01, -2.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.984239 5 Li s 131 -15.753752 7 Li s - 33 -5.310942 2 H s 53 5.236826 4 H s - 15 -2.586285 1 Li px 74 -2.392037 5 Li px - 17 2.318202 1 Li pz 105 2.317836 6 Li pz - 75 -2.285209 5 Li py 103 -2.233438 6 Li px + 73 16.613395 5 Li s 131 -15.618873 7 Li s + 33 -5.293752 2 H s 53 5.222521 4 H s + 15 -2.532259 1 Li px 17 2.313640 1 Li pz + 74 -2.323804 5 Li px 105 2.292988 6 Li pz + 75 -2.234364 5 Li py 103 -2.222673 6 Li px - Vector 45 Occ=0.000000D+00 E= 4.803098D-03 - MO Center= -2.5D-01, 4.8D-01, -3.1D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 5.157699D-03 + MO Center= -2.5D-01, 4.8D-01, -3.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.779166 1 Li s 131 -13.726324 7 Li s - 73 -12.483126 5 Li s 102 6.537612 6 Li s - 69 -4.056301 5 Li s 127 -3.999875 7 Li s - 17 2.937492 1 Li pz 15 2.775495 1 Li px - 16 2.612269 1 Li py 134 2.265103 7 Li pz + 14 21.088218 1 Li s 131 -13.749623 7 Li s + 73 -12.859304 5 Li s 102 6.706935 6 Li s + 69 -4.188272 5 Li s 127 -4.147394 7 Li s + 17 2.968080 1 Li pz 15 2.858092 1 Li px + 16 2.686958 1 Li py 134 2.282784 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.032636D-02 - MO Center= -2.8D-02, -5.1D-01, -9.8D-03, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.061677D-02 + MO Center= -2.2D-02, -4.8D-01, -3.0D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.986185 7 Li s 69 5.886201 5 Li s - 10 -4.440996 1 Li s 131 -2.387563 7 Li s - 73 -1.920277 5 Li s 11 -1.851223 1 Li px - 13 -1.833795 1 Li pz 98 1.420718 6 Li s - 133 1.394006 7 Li py 75 1.367766 5 Li py + 127 5.862576 7 Li s 69 5.760107 5 Li s + 10 -4.307647 1 Li s 131 -2.763034 7 Li s + 73 -2.272501 5 Li s 11 -1.822878 1 Li px + 13 -1.805004 1 Li pz 14 1.614914 1 Li s + 98 1.488334 6 Li s 133 1.468415 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.237036D-02 - MO Center= -1.2D-01, 6.8D-01, -1.0D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.266240D-02 + MO Center= -1.1D-01, 6.6D-01, -1.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.129573 5 Li s 131 -9.989173 7 Li s - 69 -3.052419 5 Li s 127 2.885559 7 Li s - 134 2.301363 7 Li pz 74 -2.278953 5 Li px - 76 2.176782 5 Li pz 132 -2.100114 7 Li px - 70 1.119730 5 Li px 130 -1.111611 7 Li pz + 73 10.333962 5 Li s 131 -10.182991 7 Li s + 69 -3.048081 5 Li s 127 2.881176 7 Li s + 134 2.344913 7 Li pz 74 -2.323878 5 Li px + 76 2.221439 5 Li pz 132 -2.142352 7 Li px + 70 1.115592 5 Li px 130 -1.107859 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.734810D-02 + Vector 48 Occ=0.000000D+00 E= 1.770685D-02 MO Center= -9.7D-02, -1.2D+00, -1.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.405513 6 Li s 14 -4.626382 1 Li s - 10 -4.199435 1 Li s 73 -2.571532 5 Li s - 131 -2.553558 7 Li s 98 2.193173 6 Li s - 99 -2.081825 6 Li px 101 -2.053597 6 Li pz - 11 -2.029574 1 Li px 13 -1.992572 1 Li pz + 102 10.015882 6 Li s 10 -4.280330 1 Li s + 14 -4.133548 1 Li s 73 -2.627060 5 Li s + 131 -2.609022 7 Li s 98 2.244403 6 Li s + 99 -2.089063 6 Li px 101 -2.061051 6 Li pz + 11 -2.043543 1 Li px 13 -2.005458 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.332486D-02 + Vector 49 Occ=0.000000D+00 E= 2.355290D-02 MO Center= 1.7D-01, -1.9D+00, 2.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.871350 6 Li s 131 -16.789792 7 Li s - 73 -15.794783 5 Li s 14 10.106666 1 Li s - 98 -8.993324 6 Li s 33 4.934078 2 H s - 53 4.795516 4 H s 103 -3.183465 6 Li px - 104 3.061380 6 Li py 105 -2.968874 6 Li pz + 102 24.093775 6 Li s 131 -16.930379 7 Li s + 73 -15.858956 5 Li s 14 10.072083 1 Li s + 98 -8.953227 6 Li s 33 4.917033 2 H s + 53 4.776142 4 H s 103 -3.211859 6 Li px + 104 3.065997 6 Li py 105 -2.986356 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.478478D-02 - MO Center= -2.3D-02, -6.0D-01, -1.4D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.502424D-02 + MO Center= -2.0D-02, -6.0D-01, -1.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.194843 5 Li s 131 -24.556781 7 Li s - 17 4.314126 1 Li pz 15 -4.192603 1 Li px - 75 -4.212250 5 Li py 133 4.091630 7 Li py - 105 3.687658 6 Li pz 103 -3.458087 6 Li px - 74 -3.375151 5 Li px 134 3.384894 7 Li pz + 73 25.541181 5 Li s 131 -24.869502 7 Li s + 17 4.376476 1 Li pz 15 -4.251597 1 Li px + 75 -4.271045 5 Li py 133 4.144752 7 Li py + 105 3.740153 6 Li pz 103 -3.501742 6 Li px + 74 -3.423011 5 Li px 134 3.430076 7 Li pz - Vector 51 Occ=0.000000D+00 E= 2.986076D-02 + Vector 51 Occ=0.000000D+00 E= 3.002282D-02 MO Center= -4.7D-01, -7.9D-01, -4.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.566067 1 Li s 102 -20.752519 6 Li s - 10 -7.966678 1 Li s 73 -6.241247 5 Li s - 131 -5.924833 7 Li s 98 5.076329 6 Li s - 15 4.776577 1 Li px 17 4.646686 1 Li pz - 103 3.556438 6 Li px 105 3.467270 6 Li pz + 14 33.740668 1 Li s 102 -20.853293 6 Li s + 10 -7.889978 1 Li s 73 -6.284466 5 Li s + 131 -5.959919 7 Li s 98 5.036318 6 Li s + 15 4.792262 1 Li px 17 4.660594 1 Li pz + 103 3.570488 6 Li px 105 3.480096 6 Li pz - Vector 52 Occ=0.000000D+00 E= 4.348561D-02 - MO Center= 1.6D-01, -1.0D+00, 1.7D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.354711D-02 + MO Center= 1.5D-01, -1.0D+00, 1.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.407885 6 Li s 127 7.507940 7 Li s - 69 7.462696 5 Li s 131 -6.074727 7 Li s - 73 -5.969965 5 Li s 33 -5.111213 2 H s - 53 -5.066575 4 H s 10 -4.914196 1 Li s - 98 -4.906938 6 Li s 14 4.116384 1 Li s + 102 8.470319 6 Li s 127 7.525970 7 Li s + 69 7.481592 5 Li s 131 -6.284438 7 Li s + 73 -6.173392 5 Li s 33 -5.124379 2 H s + 53 -5.080849 4 H s 10 -5.014377 1 Li s + 98 -4.872701 6 Li s 14 4.478917 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.505930D-02 - MO Center= 4.7D-01, -6.3D-01, 4.6D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.519430D-02 + MO Center= 4.7D-01, -6.3D-01, 4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.214376 6 Li pz 103 -2.129054 6 Li px - 99 2.103469 6 Li px 101 -2.111270 6 Li pz - 17 -1.698138 1 Li pz 15 1.653017 1 Li px - 69 -1.591858 5 Li s 72 -1.572457 5 Li pz - 128 1.517462 7 Li px 134 -1.476008 7 Li pz + 105 2.245664 6 Li pz 103 -2.160034 6 Li px + 99 2.109117 6 Li px 101 -2.114350 6 Li pz + 17 -1.707967 1 Li pz 15 1.660292 1 Li px + 69 -1.601504 5 Li s 72 -1.572165 5 Li pz + 128 1.521510 7 Li px 134 -1.486089 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.759001D-02 - MO Center= -1.7D-01, -7.6D-01, -1.9D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.770041D-02 + MO Center= -1.6D-01, -7.4D-01, -1.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.878391 1 Li s 10 -6.351639 1 Li s - 102 -5.467854 6 Li s 73 -4.027130 5 Li s - 131 -4.021210 7 Li s 98 3.670828 6 Li s - 16 2.945026 1 Li py 33 -2.830966 2 H s - 53 -2.805502 4 H s 127 2.354428 7 Li s + 14 14.122242 1 Li s 10 -6.304782 1 Li s + 102 -5.762467 6 Li s 73 -4.002907 5 Li s + 131 -3.998082 7 Li s 98 3.740918 6 Li s + 16 2.975201 1 Li py 33 -2.763980 2 H s + 53 -2.738195 4 H s 12 -2.281428 1 Li py - Vector 55 Occ=0.000000D+00 E= 5.123875D-02 - MO Center= -6.0D-02, 8.2D-01, -5.1D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.132456D-02 + MO Center= -5.8D-02, 7.9D-01, -5.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.054633 6 Li s 14 26.116535 1 Li s - 43 -4.837358 3 H s 150 4.801405 8 H s - 103 4.431603 6 Li px 105 4.351673 6 Li pz - 15 4.307250 1 Li px 17 4.256600 1 Li pz - 98 3.110121 6 Li s 10 -2.580617 1 Li s + 102 -27.339194 6 Li s 14 26.342294 1 Li s + 43 -4.823683 3 H s 150 4.787373 8 H s + 103 4.490020 6 Li px 105 4.409094 6 Li pz + 15 4.359323 1 Li px 17 4.308114 1 Li pz + 98 3.091965 6 Li s 10 -2.568417 1 Li s - Vector 56 Occ=0.000000D+00 E= 5.819809D-02 + Vector 56 Occ=0.000000D+00 E= 5.826257D-02 MO Center= -6.6D-01, -1.5D+00, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.918334 7 Li s 69 3.737397 5 Li s - 13 2.350782 1 Li pz 11 -2.264337 1 Li px - 71 -1.467612 5 Li py 129 1.471450 7 Li py - 130 1.423741 7 Li pz 15 1.404154 1 Li px - 17 -1.403813 1 Li pz 70 -1.333890 5 Li px + 127 -3.946086 7 Li s 69 3.759522 5 Li s + 13 2.354884 1 Li pz 11 -2.266697 1 Li px + 71 -1.473929 5 Li py 129 1.477965 7 Li py + 15 1.434822 1 Li px 17 -1.435004 1 Li pz + 130 1.429996 7 Li pz 70 -1.337722 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.269253D-02 + Vector 57 Occ=0.000000D+00 E= 6.278279D-02 MO Center= -4.0D-01, -6.3D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.167914 6 Li s 98 5.259309 6 Li s - 127 -4.713425 7 Li s 69 -4.677738 5 Li s - 14 -4.635534 1 Li s 10 4.349203 1 Li s - 43 2.565364 3 H s 12 2.504013 1 Li py - 53 -1.950973 4 H s 73 -1.894423 5 Li s + 102 8.133883 6 Li s 98 5.269587 6 Li s + 127 -4.722110 7 Li s 69 -4.691548 5 Li s + 14 -4.650052 1 Li s 10 4.368917 1 Li s + 43 2.560443 3 H s 12 2.513461 1 Li py + 53 -1.953820 4 H s 73 -1.871487 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.025925D-02 - MO Center= -2.0D-01, -3.6D-01, 2.6D-02, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.034070D-02 + MO Center= -2.0D-01, -4.8D-01, -1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.092266 1 Li s 102 -11.211993 6 Li s - 10 7.067093 1 Li s 73 -5.549110 5 Li s - 98 -4.980565 6 Li s 131 4.712323 7 Li s - 53 -3.802374 4 H s 127 -3.515674 7 Li s - 11 2.591836 1 Li px 99 2.329039 6 Li px + 14 13.916603 1 Li s 102 -12.923709 6 Li s + 10 8.196653 1 Li s 98 -5.717792 6 Li s + 73 -4.091308 5 Li s 131 3.147406 7 Li s + 53 -3.079246 4 H s 11 2.937232 1 Li px + 127 -2.784860 7 Li s 13 2.651560 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.043829D-02 - MO Center= 7.1D-02, -2.2D-01, -2.1D-01, r^2= 2.3D+01 + Vector 59 Occ=0.000000D+00 E= 7.056342D-02 + MO Center= 6.4D-02, -1.0D-01, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.401813 1 Li s 102 -8.755004 6 Li s - 131 -6.684630 7 Li s 73 6.070492 5 Li s - 10 5.825430 1 Li s 33 -4.409213 2 H s - 69 -4.247983 5 Li s 98 -3.823760 6 Li s - 127 2.821754 7 Li s 53 2.794637 4 H s + 131 -7.670640 7 Li s 73 7.270038 5 Li s + 14 6.456460 1 Li s 102 -6.034501 6 Li s + 33 -4.738671 2 H s 69 -4.595818 5 Li s + 10 4.094491 1 Li s 53 3.573692 4 H s + 127 3.533382 7 Li s 98 -2.610299 6 Li s - Vector 60 Occ=0.000000D+00 E= 8.176302D-02 - MO Center= 4.3D-02, -4.7D-01, 1.5D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 8.182499D-02 + MO Center= 4.4D-02, -4.7D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.322596 2 H s 53 7.340629 4 H s - 14 6.698085 1 Li s 98 -4.320820 6 Li s - 131 -4.117473 7 Li s 73 -4.070840 5 Li s - 69 -2.800714 5 Li s 127 -2.745903 7 Li s - 102 2.319214 6 Li s 10 -2.043069 1 Li s + 33 7.319934 2 H s 53 7.341644 4 H s + 14 6.708922 1 Li s 98 -4.310618 6 Li s + 131 -4.128670 7 Li s 73 -4.075100 5 Li s + 69 -2.827857 5 Li s 127 -2.769325 7 Li s + 102 2.327429 6 Li s 10 -2.020612 1 Li s - Vector 61 Occ=0.000000D+00 E= 1.212536D-01 + Vector 61 Occ=0.000000D+00 E= 1.213004D-01 MO Center= -7.7D-02, -2.9D-01, -6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.415479 6 Li s 131 -1.201373 7 Li s - 73 -1.191192 5 Li s 14 1.066748 1 Li s - 69 -1.015023 5 Li s 127 -1.017562 7 Li s - 123 1.009718 7 Li s 65 1.001780 5 Li s - 32 -0.950063 2 H s 52 -0.951790 4 H s + 102 1.417527 6 Li s 131 -1.201200 7 Li s + 73 -1.189637 5 Li s 14 1.063591 1 Li s + 69 -1.023994 5 Li s 127 -1.026273 7 Li s + 123 1.009926 7 Li s 65 1.002166 5 Li s + 32 -0.950517 2 H s 52 -0.952413 4 H s - Vector 62 Occ=0.000000D+00 E= 1.270157D-01 - MO Center= -9.8D-02, -2.9D-01, -1.2D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.270405D-01 + MO Center= -1.0D-01, -2.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.977422 1 Li s 14 1.502606 1 Li s - 98 -1.283028 6 Li s 150 -1.144104 8 H s - 43 1.100836 3 H s 102 -1.031256 6 Li s - 11 0.586552 1 Li px 13 0.572679 1 Li pz - 84 0.556277 5 Li dxy 87 0.557195 5 Li dyz + 10 1.978368 1 Li s 14 1.504078 1 Li s + 98 -1.286911 6 Li s 150 -1.143828 8 H s + 43 1.100667 3 H s 102 -1.030902 6 Li s + 11 0.587361 1 Li px 13 0.573152 1 Li pz + 84 0.555601 5 Li dxy 87 0.556312 5 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.318759D-01 - MO Center= -7.1D-02, 2.3D-01, -3.1D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.318815D-01 + MO Center= -6.8D-02, 2.3D-01, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.963659 2 H s 53 -0.929792 4 H s - 142 -0.830857 7 Li dxy 87 0.807603 5 Li dyz - 131 -0.527135 7 Li s 73 0.519726 5 Li s - 84 0.436687 5 Li dxy 145 -0.433950 7 Li dyz - 88 0.361290 5 Li dzz 141 -0.357601 7 Li dxx + 33 0.965411 2 H s 53 -0.931653 4 H s + 142 -0.830718 7 Li dxy 87 0.808656 5 Li dyz + 131 -0.531840 7 Li s 73 0.524046 5 Li s + 84 0.437110 5 Li dxy 145 -0.433245 7 Li dyz + 88 0.361311 5 Li dzz 141 -0.357255 7 Li dxx - Vector 64 Occ=0.000000D+00 E= 1.444838D-01 - MO Center= 4.8D-02, -2.2D-01, 5.8D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.444881D-01 + MO Center= 4.7D-02, -2.2D-01, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.606061 2 H s 53 -3.555852 4 H s - 144 -0.658377 7 Li dyy 86 0.648078 5 Li dyy - 97 -0.640039 6 Li pz 95 0.633872 6 Li px - 13 -0.623302 1 Li pz 11 0.602640 1 Li px - 123 -0.474295 7 Li s 65 0.469904 5 Li s + 33 3.604054 2 H s 53 -3.551644 4 H s + 144 -0.658592 7 Li dyy 86 0.647944 5 Li dyy + 97 -0.639341 6 Li pz 95 0.633501 6 Li px + 13 -0.622889 1 Li pz 11 0.602170 1 Li px + 123 -0.474389 7 Li s 65 0.469675 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.564581D-01 - MO Center= -2.1D-01, -6.1D-01, -1.8D-01, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.564552D-01 + MO Center= -2.0D-01, -6.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.523781 2 H s 53 -1.432231 4 H s - 9 -0.734069 1 Li pz 84 -0.733580 5 Li dxy - 145 0.729960 7 Li dyz 7 0.713580 1 Li px - 73 -0.519698 5 Li s 28 0.475197 1 Li dyz - 131 0.470153 7 Li s 25 -0.458310 1 Li dxy + 33 1.516236 2 H s 53 -1.423550 4 H s + 9 -0.733836 1 Li pz 84 -0.732818 5 Li dxy + 145 0.729436 7 Li dyz 7 0.713040 1 Li px + 73 -0.516636 5 Li s 28 0.475413 1 Li dyz + 131 0.466329 7 Li s 25 -0.458309 1 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.665582D-01 - MO Center= 6.7D-05, -6.2D-01, -3.0D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.665809D-01 + MO Center= 4.3D-04, -6.3D-01, -3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.232563 4 H s 33 3.213371 2 H s - 69 -2.493599 5 Li s 127 -2.495950 7 Li s - 14 2.158369 1 Li s 73 -1.905731 5 Li s - 131 -1.913933 7 Li s 102 1.838780 6 Li s - 10 1.602180 1 Li s 12 1.122886 1 Li py + 53 3.227351 4 H s 33 3.206996 2 H s + 69 -2.495991 5 Li s 127 -2.498218 7 Li s + 14 2.162824 1 Li s 73 -1.909633 5 Li s + 131 -1.917574 7 Li s 102 1.842121 6 Li s + 10 1.608270 1 Li s 12 1.125543 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.778368D-01 - MO Center= -9.0D-02, 1.4D-01, -7.8D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.778459D-01 + MO Center= -9.0D-02, 1.4D-01, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.668184 5 Li s 131 -2.613860 7 Li s - 33 -1.262688 2 H s 53 1.192122 4 H s - 86 -0.798804 5 Li dyy 144 0.802092 7 Li dyy - 32 -0.788049 2 H s 52 0.788402 4 H s - 123 0.779883 7 Li s 65 -0.774298 5 Li s + 73 2.668356 5 Li s 131 -2.614008 7 Li s + 33 -1.254687 2 H s 53 1.183853 4 H s + 86 -0.798757 5 Li dyy 144 0.802170 7 Li dyy + 32 -0.788137 2 H s 52 0.787968 4 H s + 123 0.779036 7 Li s 65 -0.773262 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.012195D-01 - MO Center= 1.9D-01, -5.7D-01, 2.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 2.012175D-01 + MO Center= 1.9D-01, -5.7D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.105538 2 H s 53 -3.096671 4 H s - 143 -1.018751 7 Li dxz 85 1.009617 5 Li dxz - 127 0.987732 7 Li s 69 -0.927387 5 Li s - 73 -0.928392 5 Li s 131 0.894867 7 Li s - 130 -0.673813 7 Li pz 70 0.647432 5 Li px + 33 3.100252 2 H s 53 -3.092541 4 H s + 143 -1.020052 7 Li dxz 85 1.010693 5 Li dxz + 127 0.992681 7 Li s 69 -0.931186 5 Li s + 73 -0.920332 5 Li s 131 0.886521 7 Li s + 130 -0.675481 7 Li pz 70 0.648823 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.137612D-01 + Vector 69 Occ=0.000000D+00 E= 2.137956D-01 MO Center= 1.3D-01, -6.9D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.434744 6 Li s 14 2.377219 1 Li s - 98 -1.229528 6 Li s 33 -0.915835 2 H s - 95 -0.896676 6 Li px 97 -0.875603 6 Li pz - 53 -0.860413 4 H s 99 0.843689 6 Li px - 101 0.839268 6 Li pz 69 0.825973 5 Li s + 102 -2.431337 6 Li s 14 2.384481 1 Li s + 98 -1.233847 6 Li s 33 -0.912081 2 H s + 95 -0.896987 6 Li px 97 -0.875754 6 Li pz + 53 -0.855430 4 H s 99 0.845161 6 Li px + 101 0.840833 6 Li pz 69 0.825682 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.183088D-01 + Vector 70 Occ=0.000000D+00 E= 2.183124D-01 MO Center= -5.6D-01, -1.2D+00, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.122461 4 H s 24 -0.962064 1 Li dxx - 29 0.920562 1 Li dzz 25 0.631118 1 Li dxy - 117 0.591708 6 Li dzz 112 -0.581479 6 Li dxx - 13 0.526677 1 Li pz 33 -0.496747 2 H s - 28 -0.483655 1 Li dyz 146 0.414087 7 Li dzz + 53 1.115662 4 H s 24 -0.961578 1 Li dxx + 29 0.920632 1 Li dzz 25 0.629904 1 Li dxy + 117 0.592375 6 Li dzz 112 -0.582539 6 Li dxx + 13 0.525491 1 Li pz 33 -0.496367 2 H s + 28 -0.484470 1 Li dyz 146 0.413410 7 Li dzz - Vector 71 Occ=0.000000D+00 E= 2.186393D-01 - MO Center= -3.3D-01, -1.0D+00, -4.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.186495D-01 + MO Center= -3.4D-01, -1.0D+00, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.947996 1 Li s 127 -2.670084 7 Li s - 69 -2.656191 5 Li s 102 -1.625399 6 Li s - 33 1.491315 2 H s 98 1.328677 6 Li s - 14 1.171135 1 Li s 53 1.157649 4 H s - 11 1.112455 1 Li px 114 1.046744 6 Li dxz + 10 2.961279 1 Li s 127 -2.670015 7 Li s + 69 -2.656474 5 Li s 102 -1.643335 6 Li s + 33 1.474111 2 H s 98 1.341818 6 Li s + 14 1.150096 1 Li s 53 1.143017 4 H s + 11 1.115046 1 Li px 114 1.045818 6 Li dxz - Vector 72 Occ=0.000000D+00 E= 2.253024D-01 + Vector 72 Occ=0.000000D+00 E= 2.253108D-01 MO Center= 2.1D-01, -8.2D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.713270 2 H s 53 5.672834 4 H s - 98 -5.231238 6 Li s 10 -4.039029 1 Li s - 14 3.860481 1 Li s 73 -3.085394 5 Li s - 131 -3.079499 7 Li s 102 2.865215 6 Li s - 32 2.664850 2 H s 52 2.664384 4 H s + 33 5.710309 2 H s 53 5.669430 4 H s + 98 -5.223209 6 Li s 10 -4.034538 1 Li s + 14 3.873158 1 Li s 73 -3.094438 5 Li s + 131 -3.088120 7 Li s 102 2.870314 6 Li s + 32 2.664481 2 H s 52 2.663684 4 H s - Vector 73 Occ=0.000000D+00 E= 2.303758D-01 + Vector 73 Occ=0.000000D+00 E= 2.303802D-01 MO Center= 1.9D-01, -8.1D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.311917 1 Li s 14 -2.107939 1 Li s - 102 1.790647 6 Li s 98 -1.344783 6 Li s - 87 -1.109964 5 Li dyz 142 -1.115498 7 Li dxy - 7 1.048492 1 Li px 9 1.030460 1 Li pz - 52 -0.935865 4 H s 32 -0.917766 2 H s + 10 2.305088 1 Li s 14 -2.108789 1 Li s + 102 1.799557 6 Li s 98 -1.354653 6 Li s + 87 -1.110026 5 Li dyz 142 -1.115487 7 Li dxy + 7 1.047505 1 Li px 9 1.029450 1 Li pz + 52 -0.931200 4 H s 32 -0.913033 2 H s - Vector 74 Occ=0.000000D+00 E= 2.542381D-01 + Vector 74 Occ=0.000000D+00 E= 2.542240D-01 MO Center= -4.4D-01, -6.9D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.397673 1 Li s 73 -1.533538 5 Li s - 131 -1.443440 7 Li s 33 1.028802 2 H s - 53 0.979375 4 H s 26 0.878113 1 Li dxz - 65 0.840772 5 Li s 123 0.807171 7 Li s - 52 -0.795229 4 H s 145 0.792382 7 Li dyz + 14 2.401402 1 Li s 73 -1.535859 5 Li s + 131 -1.445913 7 Li s 33 1.030008 2 H s + 53 0.980811 4 H s 26 0.878315 1 Li dxz + 65 0.842241 5 Li s 123 0.808751 7 Li s + 52 -0.797052 4 H s 145 0.793422 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.795716D-01 + Vector 75 Occ=0.000000D+00 E= 2.795928D-01 MO Center= 2.3D-01, -2.8D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.854292 5 Li s 131 -5.819086 7 Li s - 69 -4.071793 5 Li s 127 4.065926 7 Li s - 32 -3.326697 2 H s 52 3.287329 4 H s - 33 -2.729502 2 H s 53 2.693518 4 H s - 123 2.706943 7 Li s 65 -2.682453 5 Li s + 73 5.871055 5 Li s 131 -5.837367 7 Li s + 69 -4.068340 5 Li s 127 4.067961 7 Li s + 32 -3.331773 2 H s 52 3.287295 4 H s + 33 -2.727710 2 H s 123 2.708858 7 Li s + 53 2.689269 4 H s 65 -2.680470 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.851092D-01 + Vector 76 Occ=0.000000D+00 E= 2.851384D-01 MO Center= 2.5D-01, -2.9D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.835712 6 Li s 52 3.388540 4 H s - 32 3.357333 2 H s 127 -3.340249 7 Li s - 69 -3.317989 5 Li s 65 -2.475912 5 Li s - 123 -2.462165 7 Li s 67 1.969674 5 Li py - 125 1.940328 7 Li py 10 -1.605748 1 Li s + 98 3.837915 6 Li s 52 3.390537 4 H s + 32 3.354187 2 H s 69 -3.324866 5 Li s + 127 -3.341246 7 Li s 65 -2.476649 5 Li s + 123 -2.458867 7 Li s 67 1.971744 5 Li py + 125 1.938935 7 Li py 10 -1.595678 1 Li s - Vector 77 Occ=0.000000D+00 E= 2.980460D-01 + Vector 77 Occ=0.000000D+00 E= 2.980707D-01 MO Center= 1.8D-01, -3.1D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.178649 5 Li s 131 -4.158397 7 Li s - 32 -3.227184 2 H s 52 3.205925 4 H s - 123 1.866636 7 Li s 65 -1.839458 5 Li s - 33 -1.672494 2 H s 53 1.647336 4 H s - 67 1.527428 5 Li py 125 -1.531030 7 Li py + 73 4.172442 5 Li s 131 -4.154140 7 Li s + 32 -3.222932 2 H s 52 3.199488 4 H s + 123 1.863309 7 Li s 65 -1.833692 5 Li s + 33 -1.665575 2 H s 53 1.640236 4 H s + 67 1.524269 5 Li py 125 -1.529559 7 Li py - Vector 78 Occ=0.000000D+00 E= 2.997821D-01 - MO Center= -3.6D-01, -4.0D-01, -3.2D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 2.998016D-01 + MO Center= -3.5D-01, -4.0D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.848694 1 Li s 98 -3.617153 6 Li s - 69 -2.256256 5 Li s 127 -2.241910 7 Li s - 32 1.938196 2 H s 52 1.938029 4 H s - 14 -1.788965 1 Li s 65 -1.629880 5 Li s - 123 -1.623199 7 Li s 94 -1.476874 6 Li s + 10 5.852175 1 Li s 98 -3.620426 6 Li s + 69 -2.252815 5 Li s 127 -2.238157 7 Li s + 32 1.931431 2 H s 52 1.936055 4 H s + 14 -1.797744 1 Li s 65 -1.627006 5 Li s + 123 -1.617669 7 Li s 94 -1.473710 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.218254D-01 + Vector 79 Occ=0.000000D+00 E= 3.218410D-01 MO Center= -5.8D-01, -9.4D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.436851 1 Li dxy 28 -1.420610 1 Li dyz - 11 0.876713 1 Li px 69 -0.879207 5 Li s - 84 -0.870062 5 Li dxy 13 -0.846185 1 Li pz - 24 0.847300 1 Li dxx 145 0.834538 7 Li dyz - 29 -0.827469 1 Li dzz 7 0.817403 1 Li px + 25 1.436720 1 Li dxy 28 -1.420070 1 Li dyz + 11 0.877136 1 Li px 69 -0.878797 5 Li s + 84 -0.870262 5 Li dxy 13 -0.846146 1 Li pz + 24 0.847395 1 Li dxx 145 0.834436 7 Li dyz + 29 -0.827135 1 Li dzz 7 0.817332 1 Li px - Vector 80 Occ=0.000000D+00 E= 3.356009D-01 - MO Center= -1.5D-02, -6.0D-01, -3.3D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.356043D-01 + MO Center= -1.4D-02, -5.9D-01, -3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.751898 6 Li s 14 7.631554 1 Li s - 10 -3.065479 1 Li s 98 2.674123 6 Li s - 26 -2.243723 1 Li dxz 114 1.977040 6 Li dxz - 94 1.844946 6 Li s 7 -1.728187 1 Li px - 9 -1.728062 1 Li pz 95 -1.553248 6 Li px + 102 -7.712757 6 Li s 14 7.607031 1 Li s + 10 -3.050509 1 Li s 98 2.653378 6 Li s + 26 -2.231077 1 Li dxz 114 1.965033 6 Li dxz + 94 1.839606 6 Li s 7 -1.720079 1 Li px + 9 -1.720879 1 Li pz 95 -1.541540 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.392277D-01 - MO Center= -2.1D-01, 3.0D-03, -1.7D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.391960D-01 + MO Center= -2.1D-01, -8.2D-03, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.108712 6 Li s 14 -6.234449 1 Li s - 98 -2.921387 6 Li s 6 1.739908 1 Li s - 10 1.564571 1 Li s 95 1.563280 6 Li px - 97 1.518684 6 Li pz 114 -1.523560 6 Li dxz - 26 1.453255 1 Li dxz 32 1.143975 2 H s + 102 7.200226 6 Li s 14 -6.298891 1 Li s + 98 -2.937676 6 Li s 6 1.749632 1 Li s + 10 1.599071 1 Li s 95 1.577349 6 Li px + 114 -1.540545 6 Li dxz 97 1.531926 6 Li pz + 26 1.472781 1 Li dxz 15 -1.136439 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.431030D-01 - MO Center= 5.9D-02, 1.9D+00, 6.9D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.431498D-01 + MO Center= 5.9D-02, 1.9D+00, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.498317 6 Li s 131 -3.416457 7 Li s - 73 -3.379202 5 Li s 14 3.280372 1 Li s - 65 -1.641198 5 Li s 42 -1.625428 3 H s - 123 -1.617953 7 Li s 69 -1.592141 5 Li s - 149 -1.590693 8 H s 127 -1.576083 7 Li s + 102 3.492518 6 Li s 131 -3.440400 7 Li s + 73 -3.407708 5 Li s 14 3.340109 1 Li s + 65 -1.650973 5 Li s 42 -1.630243 3 H s + 123 -1.629082 7 Li s 69 -1.606591 5 Li s + 127 -1.591413 7 Li s 149 -1.595662 8 H s - Vector 83 Occ=0.000000D+00 E= 3.543765D-01 - MO Center= 5.7D-03, 1.5D+00, 5.0D-02, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.543721D-01 + MO Center= 4.0D-03, 1.5D+00, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.108322 1 Li s 73 -3.418618 5 Li s - 131 -3.227838 7 Li s 69 -2.092903 5 Li s - 127 -2.088479 7 Li s 43 1.563913 3 H s - 10 1.393877 1 Li s 98 1.234912 6 Li s - 150 1.118877 8 H s 42 -1.076318 3 H s + 14 6.099923 1 Li s 73 -3.405860 5 Li s + 131 -3.222802 7 Li s 69 -2.086083 5 Li s + 127 -2.079998 7 Li s 43 1.556601 3 H s + 10 1.387743 1 Li s 98 1.230353 6 Li s + 150 1.114742 8 H s 42 -1.068523 3 H s - Vector 84 Occ=0.000000D+00 E= 3.562671D-01 - MO Center= 9.7D-02, 1.3D-01, 7.3D-02, r^2= 1.7D+01 + Vector 84 Occ=0.000000D+00 E= 3.562807D-01 + MO Center= 9.8D-02, 1.3D-01, 7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.595404 7 Li s 73 6.492557 5 Li s - 33 2.733644 2 H s 53 -2.686959 4 H s - 52 -2.203132 4 H s 32 2.155973 2 H s - 86 1.849411 5 Li dyy 144 -1.805900 7 Li dyy - 65 -1.727703 5 Li s 123 1.683529 7 Li s + 131 -6.602905 7 Li s 73 6.500984 5 Li s + 33 2.727931 2 H s 53 -2.681648 4 H s + 52 -2.206025 4 H s 32 2.159180 2 H s + 86 1.850738 5 Li dyy 144 -1.807064 7 Li dyy + 65 -1.727460 5 Li s 123 1.682917 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.651982D-01 + Vector 85 Occ=0.000000D+00 E= 3.652338D-01 MO Center= 1.2D+00, -1.4D+00, 1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.656478 6 Li s 14 -9.046938 1 Li s - 94 -3.056966 6 Li s 98 -2.486506 6 Li s - 131 -2.344243 7 Li s 73 -2.068709 5 Li s - 103 -1.736092 6 Li px 105 -1.664504 6 Li pz - 104 1.396633 6 Li py 115 1.363462 6 Li dyy + 102 13.672710 6 Li s 14 -9.059648 1 Li s + 94 -3.055747 6 Li s 98 -2.485489 6 Li s + 131 -2.348154 7 Li s 73 -2.067951 5 Li s + 103 -1.737861 6 Li px 105 -1.665686 6 Li pz + 104 1.398560 6 Li py 115 1.362941 6 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.684249D-01 - MO Center= -7.7D-02, 1.3D-01, -1.5D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.684548D-01 + MO Center= -7.6D-02, 1.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.302325 5 Li s 131 -4.056662 7 Li s - 52 2.647153 4 H s 32 -2.624245 2 H s - 65 -1.709798 5 Li s 123 1.705738 7 Li s - 69 -1.415453 5 Li s 127 1.392727 7 Li s - 68 -1.337533 5 Li pz 124 1.289604 7 Li px + 73 4.322574 5 Li s 131 -4.072989 7 Li s + 52 2.645032 4 H s 32 -2.620808 2 H s + 65 -1.712432 5 Li s 123 1.707844 7 Li s + 69 -1.416690 5 Li s 127 1.393264 7 Li s + 68 -1.337220 5 Li pz 124 1.288277 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.744398D-01 + Vector 87 Occ=0.000000D+00 E= 3.744513D-01 MO Center= -1.2D+00, -1.6D+00, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.718710 1 Li s 73 -5.286798 5 Li s - 131 -5.259416 7 Li s 10 -4.009999 1 Li s - 6 -3.621296 1 Li s 69 2.372458 5 Li s - 127 2.371562 7 Li s 94 -2.220716 6 Li s - 98 -1.818816 6 Li s 27 1.799939 1 Li dyy + 14 12.732673 1 Li s 73 -5.295597 5 Li s + 131 -5.267809 7 Li s 10 -4.009910 1 Li s + 6 -3.621870 1 Li s 69 2.372674 5 Li s + 127 2.371799 7 Li s 94 -2.221079 6 Li s + 98 -1.822625 6 Li s 27 1.800232 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.813361D-01 - MO Center= -5.1D-02, -1.0D-01, 2.4D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.813204D-01 + MO Center= -5.4D-02, -9.9D-02, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.068189 5 Li s 131 -2.971356 7 Li s - 126 -1.222498 7 Li pz 66 1.135493 5 Li px - 33 -1.109430 2 H s 53 1.103597 4 H s - 69 -0.739747 5 Li s 76 0.734617 5 Li pz - 127 0.737037 7 Li s 132 -0.716955 7 Li px + 73 3.069771 5 Li s 131 -2.971253 7 Li s + 126 -1.223670 7 Li pz 66 1.134691 5 Li px + 33 -1.102524 2 H s 53 1.097003 4 H s + 69 -0.736627 5 Li s 76 0.735736 5 Li pz + 127 0.734336 7 Li s 132 -0.717976 7 Li px - Vector 89 Occ=0.000000D+00 E= 3.828000D-01 - MO Center= 9.8D-03, -1.0D+00, -2.9D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.828150D-01 + MO Center= 1.4D-02, -1.0D+00, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.758175 6 Li s 6 -2.191303 1 Li s - 94 1.931566 6 Li s 10 -1.793330 1 Li s - 14 -1.724767 1 Li s 98 1.393512 6 Li s - 29 1.371275 1 Li dzz 24 1.338302 1 Li dxx - 27 1.300189 1 Li dyy 117 -1.153203 6 Li dzz + 102 2.751093 6 Li s 6 -2.190921 1 Li s + 94 1.934392 6 Li s 10 -1.793191 1 Li s + 14 -1.721763 1 Li s 98 1.396923 6 Li s + 29 1.371029 1 Li dzz 24 1.337747 1 Li dxx + 27 1.299578 1 Li dyy 117 -1.155221 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.021469D-01 + Vector 90 Occ=0.000000D+00 E= 4.021524D-01 MO Center= 1.4D-01, -1.1D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.746858 2 H s 52 2.614768 4 H s - 14 -2.303930 1 Li s 73 1.794101 5 Li s - 131 1.732793 7 Li s 67 1.715209 5 Li py - 125 1.707067 7 Li py 102 -1.469519 6 Li s - 86 -1.422914 5 Li dyy 144 -1.415159 7 Li dyy + 32 2.749323 2 H s 52 2.614596 4 H s + 14 -2.301457 1 Li s 73 1.794836 5 Li s + 131 1.733578 7 Li s 67 1.715645 5 Li py + 125 1.708022 7 Li py 102 -1.474176 6 Li s + 86 -1.424301 5 Li dyy 144 -1.416783 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.108337D-01 + Vector 91 Occ=0.000000D+00 E= 4.108595D-01 MO Center= -8.9D-02, -1.0D+00, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.578616 4 H s 32 4.513095 2 H s - 131 -2.603818 7 Li s 73 2.511820 5 Li s - 97 -2.319992 6 Li pz 95 2.233867 6 Li px - 9 -1.745016 1 Li pz 7 1.688523 1 Li px - 117 1.067269 6 Li dzz 112 -1.026587 6 Li dxx + 52 -4.583034 4 H s 32 4.517100 2 H s + 131 -2.612353 7 Li s 73 2.518605 5 Li s + 97 -2.321305 6 Li pz 95 2.234406 6 Li px + 9 -1.747512 1 Li pz 7 1.690357 1 Li px + 117 1.068330 6 Li dzz 112 -1.027058 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.282846D-01 - MO Center= 2.2D-01, -6.0D-01, 1.9D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.283002D-01 + MO Center= 2.2D-01, -6.0D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.904308 6 Li s 52 1.405782 4 H s - 32 1.292419 2 H s 67 1.233300 5 Li py - 125 1.216365 7 Li py 26 -1.182280 1 Li dxz - 123 1.184389 7 Li s 146 -1.171235 7 Li dzz - 83 -1.162800 5 Li dxx 96 -1.164897 6 Li py + 102 1.912721 6 Li s 52 1.403952 4 H s + 32 1.289430 2 H s 67 1.231717 5 Li py + 125 1.215120 7 Li py 26 -1.184161 1 Li dxz + 123 1.183325 7 Li s 146 -1.170666 7 Li dzz + 83 -1.161900 5 Li dxx 96 -1.166442 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.310561D-01 + Vector 93 Occ=0.000000D+00 E= 4.310701D-01 MO Center= -5.2D-01, -9.3D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 1.741052 6 Li dxz 26 -1.579629 1 Li dxz - 8 1.564629 1 Li py 7 -1.465933 1 Li px - 9 -1.455929 1 Li pz 95 -1.345705 6 Li px - 97 -1.345911 6 Li pz 14 -1.336947 1 Li s - 12 -0.972439 1 Li py 4 -0.877561 1 Li py + 114 1.740345 6 Li dxz 26 -1.578024 1 Li dxz + 8 1.564355 1 Li py 7 -1.465235 1 Li px + 9 -1.455449 1 Li pz 14 -1.346307 1 Li s + 95 -1.344258 6 Li px 97 -1.344765 6 Li pz + 12 -0.972500 1 Li py 4 -0.877852 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.629865D-01 - MO Center= 2.4D-02, -5.1D-01, 2.7D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.630280D-01 + MO Center= 2.5D-02, -5.1D-01, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.884904 2 H s 52 -2.748306 4 H s - 67 -2.388726 5 Li py 125 2.355981 7 Li py - 86 1.836323 5 Li dyy 144 -1.805791 7 Li dyy - 83 1.639267 5 Li dxx 88 1.631221 5 Li dzz - 141 -1.606622 7 Li dxx 146 -1.611900 7 Li dzz + 32 2.884450 2 H s 52 -2.747149 4 H s + 67 -2.388357 5 Li py 125 2.354975 7 Li py + 86 1.835691 5 Li dyy 144 -1.804620 7 Li dyy + 83 1.638497 5 Li dxx 88 1.630731 5 Li dzz + 141 -1.605643 7 Li dxx 146 -1.610423 7 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.799438D-01 - MO Center= -6.9D-02, -7.8D-01, -1.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.799071D-01 + MO Center= -6.8D-02, -7.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.510165 4 H s 33 4.402082 2 H s - 52 -3.815781 4 H s 32 -3.692217 2 H s - 69 -2.469264 5 Li s 127 -2.403592 7 Li s - 24 1.959445 1 Li dxx 29 1.919959 1 Li dzz - 7 1.810961 1 Li px 9 1.695946 1 Li pz + 53 4.519604 4 H s 33 4.411838 2 H s + 52 -3.815913 4 H s 32 -3.693355 2 H s + 69 -2.476957 5 Li s 127 -2.411043 7 Li s + 24 1.952643 1 Li dxx 29 1.914846 1 Li dzz + 7 1.803677 1 Li px 9 1.692593 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.820068D-01 + Vector 96 Occ=0.000000D+00 E= 4.820060D-01 MO Center= -2.6D-01, -1.2D+00, -2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.602208 1 Li pz 7 2.428372 1 Li px - 126 -1.387991 7 Li pz 28 -1.357606 1 Li dyz - 66 1.358193 5 Li px 25 1.319015 1 Li dxy - 95 -1.323647 6 Li px 97 1.263727 6 Li pz - 29 -1.087611 1 Li dzz 145 1.046393 7 Li dyz + 9 -2.600664 1 Li pz 7 2.428744 1 Li px + 126 -1.388084 7 Li pz 28 -1.357322 1 Li dyz + 66 1.359511 5 Li px 25 1.319477 1 Li dxy + 95 -1.324772 6 Li px 97 1.264410 6 Li pz + 29 -1.085977 1 Li dzz 145 1.046719 7 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.870044D-01 + Vector 97 Occ=0.000000D+00 E= 4.869870D-01 MO Center= 1.1D-01, 8.9D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.767589 3 H s 149 -2.686129 8 H s - 102 -2.466498 6 Li s 43 -2.261725 3 H s - 112 -2.180740 6 Li dxx 117 -2.176118 6 Li dzz - 95 2.140061 6 Li px 97 2.137170 6 Li pz - 150 2.101856 8 H s 94 1.790317 6 Li s + 42 2.772670 3 H s 149 -2.690929 8 H s + 102 -2.474541 6 Li s 43 -2.266205 3 H s + 112 -2.178423 6 Li dxx 117 -2.173814 6 Li dzz + 95 2.138474 6 Li px 97 2.135831 6 Li pz + 150 2.106547 8 H s 94 1.787790 6 Li s - Vector 98 Occ=0.000000D+00 E= 5.216519D-01 - MO Center= -6.5D-02, -6.0D-01, -4.9D-02, r^2= 9.2D+00 + Vector 98 Occ=0.000000D+00 E= 5.215801D-01 + MO Center= -6.5D-02, -6.0D-01, -5.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.457328 2 H s 52 -3.381776 4 H s - 33 -2.557584 2 H s 53 2.542281 4 H s - 73 2.501783 5 Li s 131 -2.489866 7 Li s - 123 -1.634266 7 Li s 65 1.612598 5 Li s - 69 -1.213103 5 Li s 127 1.209426 7 Li s + 32 3.446235 2 H s 52 -3.371521 4 H s + 33 -2.562336 2 H s 53 2.547797 4 H s + 73 2.509742 5 Li s 131 -2.497741 7 Li s + 123 -1.633054 7 Li s 65 1.611775 5 Li s + 69 -1.215262 5 Li s 127 1.210954 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.420788D-01 + MO Center= 1.6D-02, 6.1D-01, 1.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.384279 6 Li s 14 9.993498 1 Li s + 43 -2.888936 3 H s 95 -2.850614 6 Li px + 7 -2.806526 1 Li px 97 -2.815699 6 Li pz + 9 -2.767940 1 Li pz 42 2.773149 3 H s + 150 2.780936 8 H s 149 -2.757735 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.835437D-01 + MO Center= 4.7D-02, 7.8D-02, 1.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.709934 2 H s 53 2.701965 4 H s + 6 2.646117 1 Li s 94 2.645766 6 Li s + 98 -1.563653 6 Li s 102 1.424329 6 Li s + 112 -1.422412 6 Li dxx 117 -1.409147 6 Li dzz + 29 -1.242264 1 Li dzz 24 -1.228514 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.949066D-01 + MO Center= 3.2D-02, 1.4D+00, 7.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.786306 5 Li s 123 -1.741014 7 Li s + 131 -1.736220 7 Li s 65 1.694535 5 Li s + 141 1.019250 7 Li dxx 32 1.010694 2 H s + 88 -1.014443 5 Li dzz 68 -0.970189 5 Li pz + 52 -0.958038 4 H s 124 0.954320 7 Li px + + Vector 102 Occ=0.000000D+00 E= 7.230070D-01 + MO Center= -5.8D-02, 4.0D-01, -7.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.919354 1 Li s 6 2.754002 1 Li s + 94 2.522651 6 Li s 73 -2.249620 5 Li s + 131 -2.192701 7 Li s 27 -1.907993 1 Li dyy + 8 -1.849591 1 Li py 29 -1.757085 1 Li dzz + 24 -1.705633 1 Li dxx 126 -1.628353 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.311488D-01 + MO Center= -3.1D-03, -9.4D-01, 3.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.462452 2 H s 52 -3.390073 4 H s + 125 0.753227 7 Li py 24 0.719156 1 Li dxx + 67 -0.713245 5 Li py 117 0.666532 6 Li dzz + 124 -0.630321 7 Li px 131 0.623958 7 Li s + 29 -0.618819 1 Li dzz 112 -0.607826 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.611864D-01 + MO Center= 1.9D-02, -1.0D+00, -3.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.934889 1 Li px 9 -0.911089 1 Li pz + 24 0.899712 1 Li dxx 29 -0.850920 1 Li dzz + 112 0.783516 6 Li dxx 117 -0.772786 6 Li dzz + 97 0.668623 6 Li pz 95 -0.647160 6 Li px + 57 0.632223 4 H px 39 -0.617132 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.742349D-01 + MO Center= 3.9D-02, -8.8D-01, 4.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.478700 1 Li s 102 -2.950340 6 Li s + 94 2.177729 6 Li s 7 -1.310371 1 Li px + 9 -1.299351 1 Li pz 95 -1.136731 6 Li px + 97 -1.120363 6 Li pz 10 0.891578 1 Li s + 150 0.788379 8 H s 26 -0.781560 1 Li dxz + + Vector 106 Occ=0.000000D+00 E= 8.183676D-01 + MO Center= 9.8D-02, 2.3D+00, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.828588 3 H pz 156 0.831695 8 H pz + 154 -0.797175 8 H px 47 0.792693 3 H px + 9 -0.484137 1 Li pz 7 0.425963 1 Li px + 95 -0.355619 6 Li px 126 -0.349558 7 Li pz + 97 0.344744 6 Li pz 66 0.334289 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.242466D-01 + MO Center= 1.1D-01, 1.9D+00, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.952638 1 Li s 7 -1.196009 1 Li px + 9 -1.160348 1 Li pz 102 -1.055299 6 Li s + 73 -0.948116 5 Li s 131 -0.938835 7 Li s + 32 0.831783 2 H s 149 -0.828445 8 H s + 155 0.808284 8 H py 52 0.794873 4 H s + + Vector 108 Occ=0.000000D+00 E= 8.389085D-01 + MO Center= 6.2D-02, 2.2D+00, 7.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.079718 6 Li s 73 -1.240827 5 Li s + 131 -1.237501 7 Li s 32 -1.103316 2 H s + 52 -1.101720 4 H s 42 -1.095885 3 H s + 10 0.997689 1 Li s 48 0.970990 3 H py + 6 0.919867 1 Li s 69 -0.907226 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.497317D-01 + MO Center= -3.7D-03, -3.8D-01, 3.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.022336 2 H s 52 2.893352 4 H s + 33 -1.353672 2 H s 53 -1.305896 4 H s + 123 -1.183033 7 Li s 65 -1.107868 5 Li s + 94 -1.014699 6 Li s 95 0.954338 6 Li px + 97 0.939710 6 Li pz 69 0.739542 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.816508D-01 + MO Center= -4.8D-02, -5.9D-01, 7.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.212871 2 H s 52 -3.207796 4 H s + 123 -2.775895 7 Li s 65 2.611391 5 Li s + 125 1.147324 7 Li py 53 1.139893 4 H s + 142 1.134016 7 Li dxy 67 -1.109390 5 Li py + 87 -1.100511 5 Li dyz 33 -1.074894 2 H s + + Vector 111 Occ=0.000000D+00 E= 9.044598D-01 + MO Center= 8.9D-02, -4.8D-01, -8.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.987883 5 Li s 123 2.789204 7 Li s + 52 -1.590065 4 H s 32 -1.347189 2 H s + 83 -0.929927 5 Li dxx 146 -0.873125 7 Li dzz + 87 -0.867607 5 Li dyz 88 -0.853705 5 Li dzz + 67 -0.830045 5 Li py 141 -0.820283 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.097737D+00 + MO Center= -1.5D-01, 3.1D-01, -4.1D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.896397 7 Li dyz 78 0.876494 5 Li dxy + 136 -0.805939 7 Li dxy 81 0.763131 5 Li dyz + 145 0.532529 7 Li dyz 84 -0.523888 5 Li dxy + 142 0.443753 7 Li dxy 87 -0.419177 5 Li dyz + 135 -0.328934 7 Li dxx 140 0.325098 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.111157D+00 + MO Center= -3.9D-02, 2.7D-01, -1.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.960762 6 Li s 78 0.936795 5 Li dxy + 139 0.912337 7 Li dyz 81 0.819604 5 Li dyz + 136 0.817736 7 Li dxy 10 0.606592 1 Li s + 84 -0.564510 5 Li dxy 145 -0.557179 7 Li dyz + 150 0.457993 8 H s 43 -0.444251 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.112883D+00 + MO Center= 2.3D-02, 1.2D-04, 8.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822155 2 H s 53 -0.803340 4 H s + 32 0.784625 2 H s 52 -0.785319 4 H s + 97 -0.784363 6 Li pz 95 0.771324 6 Li px + 65 0.698091 5 Li s 123 -0.689439 7 Li s + 141 0.671710 7 Li dxx 88 -0.658172 5 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.116576D+00 + MO Center= -3.4D-01, 3.9D-02, -2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.035594 2 H s 53 -0.951424 4 H s + 9 -0.804966 1 Li pz 7 0.789548 1 Li px + 84 -0.790778 5 Li dxy 145 0.790423 7 Li dyz + 78 0.685460 5 Li dxy 139 -0.685186 7 Li dyz + 140 -0.631140 7 Li dzz 77 0.616182 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.121798D+00 + MO Center= 8.1D-02, -6.8D-02, 2.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.002503 6 Li s 10 -1.337397 1 Li s + 79 0.787694 5 Li dxz 137 0.764148 7 Li dxz + 53 -0.692375 4 H s 94 0.665881 6 Li s + 6 -0.657322 1 Li s 14 -0.644741 1 Li s + 33 -0.646827 2 H s 73 0.521337 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.130151D+00 + MO Center= -3.5D-01, -1.4D-01, -4.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.400866 1 Li s 6 1.226381 1 Li s + 102 -1.041109 6 Li s 53 -0.772860 4 H s + 33 -0.747825 2 H s 73 0.694290 5 Li s + 131 0.650186 7 Li s 84 -0.602132 5 Li dxy + 78 0.580820 5 Li dxy 98 -0.570039 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.137965D+00 + MO Center= -1.2D-01, 9.1D-02, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.958780 5 Li s 123 -1.916474 7 Li s + 79 1.241899 5 Li dxz 137 -1.247207 7 Li dxz + 127 -1.236784 7 Li s 69 1.223001 5 Li s + 131 1.048374 7 Li s 73 -0.985707 5 Li s + 143 0.852810 7 Li dxz 85 -0.842440 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.144194D+00 + MO Center= 9.5D-02, -7.9D-01, 4.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.028302 6 Li s 33 1.852018 2 H s + 53 1.819142 4 H s 10 -1.670440 1 Li s + 14 1.593548 1 Li s 73 -1.431764 5 Li s + 131 -1.375053 7 Li s 102 1.366599 6 Li s + 123 -0.753373 7 Li s 65 -0.666693 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.158653D+00 + MO Center= 2.4D-01, -1.2D+00, 2.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.133339 6 Li s 6 -2.633405 1 Li s + 115 -1.404011 6 Li dyy 10 -1.176113 1 Li s + 27 1.164871 1 Li dyy 114 1.095583 6 Li dxz + 108 -0.960349 6 Li dxz 26 -0.888231 1 Li dxz + 106 -0.791598 6 Li dxx 111 -0.779244 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.168622D+00 + MO Center= 7.1D-01, -9.6D-01, 7.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.524990 2 H s 53 -1.499038 4 H s + 123 -1.091365 7 Li s 131 1.071322 7 Li s + 65 1.052378 5 Li s 73 -1.056873 5 Li s + 107 1.020392 6 Li dxy 110 -1.024832 6 Li dyz + 127 -0.937183 7 Li s 32 0.874585 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.176648D+00 + MO Center= -8.4D-01, -1.2D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.180238 1 Li dyz 123 1.102098 7 Li s + 33 -1.074938 2 H s 19 -1.068916 1 Li dxy + 28 -0.969421 1 Li dyz 53 0.960241 4 H s + 65 -0.895325 5 Li s 25 0.871225 1 Li dxy + 131 -0.721353 7 Li s 73 0.690552 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.180354D+00 + MO Center= 9.7D-04, -1.1D+00, -2.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.080929 6 Li s 98 1.981547 6 Li s + 69 -1.885848 5 Li s 127 -1.826028 7 Li s + 65 -1.489685 5 Li s 123 -1.363020 7 Li s + 20 1.140664 1 Li dxz 26 -1.102030 1 Li dxz + 53 0.857205 4 H s 107 0.844308 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.185201D+00 + MO Center= -3.3D-01, -1.1D+00, -3.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.827511 1 Li s 6 1.748988 1 Li s + 94 -1.419282 6 Li s 14 -1.119873 1 Li s + 69 -1.112391 5 Li s 65 -1.074135 5 Li s + 127 -1.070928 7 Li s 123 -0.992547 7 Li s + 19 -0.951836 1 Li dxy 114 -0.952306 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.206751D+00 + MO Center= 4.1D-01, -8.5D-01, 3.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.359575 5 Li s 123 1.359297 7 Li s + 6 1.245296 1 Li s 94 1.179736 6 Li s + 32 0.895354 2 H s 52 0.896656 4 H s + 108 0.791554 6 Li dxz 112 -0.785805 6 Li dxx + 117 -0.780618 6 Li dzz 107 0.739290 6 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.215227D+00 + MO Center= -4.7D-01, -7.2D-01, -4.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.970065 7 Li s 32 0.932415 2 H s + 52 0.908461 4 H s 65 0.910851 5 Li s + 19 -0.765725 1 Li dxy 22 -0.764601 1 Li dyz + 78 -0.592955 5 Li dxy 139 -0.587248 7 Li dyz + 94 0.563500 6 Li s 140 -0.554641 7 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.259118D+00 + MO Center= 5.1D-01, -8.2D-01, 4.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.794657 5 Li s 123 -2.706628 7 Li s + 83 -1.166692 5 Li dxx 146 1.142801 7 Li dzz + 86 -1.086646 5 Li dyy 144 1.052124 7 Li dyy + 88 -1.018055 5 Li dzz 141 0.993889 7 Li dxx + 110 0.810500 6 Li dyz 107 -0.793754 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.282813D+00 + MO Center= -8.3D-01, -1.0D+00, -7.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.165255 7 Li s 65 -0.820392 5 Li s + 23 -0.752027 1 Li dzz 18 0.730837 1 Li dxx + 19 0.696531 1 Li dxy 22 -0.661674 1 Li dyz + 33 -0.574906 2 H s 53 0.557270 4 H s + 140 -0.512768 7 Li dzz 25 -0.504416 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.286356D+00 + MO Center= -1.3D-01, -9.8D-01, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.076557 5 Li s 123 3.029970 7 Li s + 20 1.320137 1 Li dxz 10 -1.278021 1 Li s + 14 1.245944 1 Li s 108 1.110731 6 Li dxz + 73 -1.071765 5 Li s 69 1.060685 5 Li s + 86 -1.043751 5 Li dyy 131 -1.042353 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.312237D+00 + MO Center= 1.3D-01, 2.4D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.397012 3 H s 148 -6.423225 8 H s + 47 2.839553 3 H px 154 2.840962 8 H px + 49 2.801427 3 H pz 156 2.803484 8 H pz + 6 -2.007983 1 Li s 94 1.735297 6 Li s + 102 -1.407922 6 Li s 14 1.355886 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.344575D+00 + MO Center= 1.9D-01, -8.0D-01, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.831032 7 Li s 65 -1.658562 5 Li s + 141 -0.809370 7 Li dxx 138 -0.803402 7 Li dyy + 146 -0.806457 7 Li dzz 80 0.761044 5 Li dyy + 88 0.742267 5 Li dzz 83 0.737470 5 Li dxx + 144 -0.700481 7 Li dyy 86 0.645321 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.355565D+00 + MO Center= 5.4D-02, -5.3D-01, -5.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.028614 5 Li s 123 2.931730 7 Li s + 6 2.069908 1 Li s 94 1.682723 6 Li s + 83 -1.336396 5 Li dxx 88 -1.342841 5 Li dzz + 146 -1.296741 7 Li dzz 141 -1.288865 7 Li dxx + 80 -1.064595 5 Li dyy 138 -1.013523 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.456252D+00 + MO Center= -1.9D-01, -3.1D-01, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.637095 7 Li s 65 12.474818 5 Li s + 6 10.546062 1 Li s 94 8.024688 6 Li s + 144 -4.251576 7 Li dyy 141 -4.221721 7 Li dxx + 86 -4.200173 5 Li dyy 88 -4.172424 5 Li dzz + 146 -4.192868 7 Li dzz 83 -4.132780 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.489273D+00 + MO Center= -1.0D-01, 4.5D-01, -1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.604787 5 Li s 123 -16.580670 7 Li s + 86 -5.554048 5 Li dyy 88 -5.513327 5 Li dzz + 144 5.539461 7 Li dyy 83 -5.482529 5 Li dxx + 141 5.501773 7 Li dxx 146 5.484668 7 Li dzz + 61 -2.846139 5 Li s 119 2.841822 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.532963D+00 + MO Center= 8.1D-01, -1.1D+00, 7.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.705328 6 Li s 65 -8.451482 5 Li s + 123 -8.365177 7 Li s 112 -7.162843 6 Li dxx + 117 -7.154837 6 Li dzz 115 -6.966414 6 Li dyy + 6 5.669072 1 Li s 90 -3.562590 6 Li s + 109 -3.506674 6 Li dyy 106 -3.369910 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.548907D+00 + MO Center= -7.7D-01, -1.3D+00, -7.8D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.786285 1 Li s 94 -9.070529 6 Li s + 24 -7.392531 1 Li dxx 29 -7.382924 1 Li dzz + 27 -7.021282 1 Li dyy 65 -5.461418 5 Li s + 123 -5.303987 7 Li s 2 -3.637112 1 Li s + 21 -3.603691 1 Li dyy 18 -3.448628 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.242030D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.535708 1 Li s 73 -2.027014 5 Li s + 131 -2.021870 7 Li s 148 1.589697 8 H s + 41 1.469802 3 H s 102 1.329119 6 Li s + 42 -1.259608 3 H s 149 -1.230121 8 H s + 147 -1.134803 8 H s 40 -1.111908 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.322299D+00 + MO Center= 1.3D-01, 2.6D+00, 1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.677069 3 H s 148 -3.628587 8 H s + 102 3.424951 6 Li s 14 -3.028485 1 Li s + 42 -2.174775 3 H s 149 2.116680 8 H s + 43 1.699653 3 H s 150 -1.629726 8 H s + 40 -1.115069 3 H s 147 1.087656 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.389747D+00 + MO Center= -2.9D-03, -1.1D+00, 2.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.310246 2 H s 52 -3.246489 4 H s + 31 -2.071090 2 H s 51 2.035592 4 H s + 33 -1.242587 2 H s 53 1.222704 4 H s + 30 1.182310 2 H s 50 -1.161857 4 H s + 125 0.560959 7 Li py 67 -0.551538 5 Li py + + Vector 140 Occ=0.000000D+00 E= 2.393717D+00 + MO Center= 3.0D-02, -1.1D+00, -1.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.891419 4 H s 32 2.845624 2 H s + 51 -2.059751 4 H s 31 -2.024215 2 H s + 53 -2.001390 4 H s 33 -1.975840 2 H s + 50 1.187707 4 H s 30 1.167166 2 H s + 6 0.926317 1 Li s 69 0.786684 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.202620D+00 + MO Center= 1.3D-01, 2.6D+00, 1.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.650674 3 H s 148 0.649101 8 H s + 14 0.534296 1 Li s 44 0.525283 3 H px + 46 0.518553 3 H pz 151 -0.518986 8 H px + 153 -0.511940 8 H pz 42 -0.471175 3 H s + 73 -0.460796 5 Li s 131 -0.460381 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.593094D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.960991 5 Li s 123 -0.948984 7 Li s + 153 0.611362 8 H pz 151 -0.602922 8 H px + 46 0.598603 3 H pz 44 -0.590845 3 H px + 156 -0.331931 8 H pz 49 -0.328644 3 H pz + 154 0.327340 8 H px 47 0.324650 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.655166D+00 + MO Center= 1.5D-01, 2.5D+00, 1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.580952 5 Li s 123 1.587546 7 Li s + 152 0.891704 8 H py 6 -0.886570 1 Li s + 45 0.806666 3 H py 88 -0.705125 5 Li dzz + 141 -0.699285 7 Li dxx 146 -0.697278 7 Li dzz + 83 -0.690655 5 Li dxx 86 -0.586581 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.763153D+00 + MO Center= 5.9D-03, -1.1D+00, 1.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.340068 2 H s 52 -1.327964 4 H s + 65 0.674834 5 Li s 35 -0.666388 2 H py + 123 -0.661060 7 Li s 55 0.654564 4 H py + 38 0.493965 2 H py 58 -0.486220 4 H py + 56 0.454236 4 H pz 34 -0.448244 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.795544D+00 + MO Center= 4.2D-02, -1.2D-01, 9.0D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.256202 6 Li s 102 -0.839116 6 Li s + 52 -0.745791 4 H s 10 0.741803 1 Li s + 32 -0.729227 2 H s 14 0.670526 1 Li s + 45 -0.546858 3 H py 65 0.525859 5 Li s + 56 0.515341 4 H pz 123 0.514812 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.803391D+00 + MO Center= 1.3D-01, 2.5D+00, 1.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.646214 3 H pz 44 0.638091 3 H px + 153 0.634697 8 H pz 151 -0.626860 8 H px + 49 0.481549 3 H pz 47 -0.475597 3 H px + 156 -0.473616 8 H pz 154 0.467939 8 H px + 56 -0.116874 4 H pz 34 0.113570 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.820788D+00 + MO Center= 4.9D-02, -4.9D-02, 4.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.232092 5 Li s 123 1.223663 7 Li s + 52 -1.115975 4 H s 32 -1.104638 2 H s + 6 1.067490 1 Li s 35 0.680918 2 H py + 55 0.680246 4 H py 38 -0.538504 2 H py + 58 -0.538764 4 H py 14 -0.525765 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.823077D+00 + MO Center= 6.1D-02, 5.2D-01, 2.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.296208 1 Li s 102 -1.064464 6 Li s + 45 0.625604 3 H py 7 -0.609858 1 Li px + 9 -0.588472 1 Li pz 152 -0.590942 8 H py + 54 0.560200 4 H px 6 -0.531736 1 Li s + 36 0.531032 2 H pz 48 -0.480112 3 H py + + Vector 149 Occ=0.000000D+00 E= 3.845533D+00 + MO Center= -8.8D-03, -1.1D+00, 3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.805338 2 H pz 54 -0.796025 4 H px + 39 -0.623323 2 H pz 57 0.615734 4 H px + 9 -0.411425 1 Li pz 7 0.390177 1 Li px + 34 0.365653 2 H px 56 -0.331002 4 H pz + 37 -0.275212 2 H px 29 -0.260185 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.903232D+00 + MO Center= 2.1D-02, -1.1D+00, -9.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.707556 4 H pz 34 0.700684 2 H px + 59 0.602728 4 H pz 37 -0.596207 2 H px + 55 0.592080 4 H py 35 -0.581298 2 H py + 58 -0.543872 4 H py 38 0.533102 2 H py + 131 0.505432 7 Li s 73 -0.502474 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.959272D+00 + MO Center= 2.9D-02, -1.2D+00, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.081323 6 Li s 6 0.706126 1 Li s + 56 0.649800 4 H pz 34 0.645149 2 H px + 59 -0.599994 4 H pz 37 -0.595446 2 H px + 36 -0.548183 2 H pz 54 -0.527808 4 H px + 39 0.504887 2 H pz 57 0.486515 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.314183D+00 + MO Center= -3.4D-01, 3.7D-01, 1.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.483571 7 Li s 65 -3.080602 5 Li s + 118 -1.225509 7 Li s 60 1.075463 5 Li s + 119 0.971831 7 Li s 141 -0.886465 7 Li dxx + 146 -0.884235 7 Li dzz 144 -0.874147 7 Li dyy + 61 -0.849557 5 Li s 73 -0.808651 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.319698D+00 + MO Center= 9.9D-02, 1.3D-01, -3.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.119093 5 Li s 123 2.688828 7 Li s + 6 -1.428720 1 Li s 60 -1.147521 5 Li s + 94 1.078837 6 Li s 118 -0.997278 7 Li s + 61 0.931975 5 Li s 119 0.812967 7 Li s + 86 -0.759154 5 Li dyy 88 -0.757969 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.335687D+00 + MO Center= -1.1D-01, -1.2D+00, -1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.152192 1 Li s 94 -2.980724 6 Li s + 1 -1.106363 1 Li s 65 1.105531 5 Li s + 123 1.034564 7 Li s 89 1.009022 6 Li s + 2 0.870849 1 Li s 27 -0.828807 1 Li dyy + 24 -0.809889 1 Li dxx 29 -0.811485 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.380426D+00 + MO Center= 7.2D-02, -1.5D+00, 6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.071486 6 Li s 6 2.814539 1 Li s + 89 -1.173676 6 Li s 1 -1.075011 1 Li s + 90 0.964439 6 Li s 2 0.886739 1 Li s + 112 -0.820663 6 Li dxx 117 -0.820724 6 Li dzz + 115 -0.785748 6 Li dyy 106 -0.740130 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.013554D+00 + MO Center= 1.3D-01, 2.6D+00, 1.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.681483 8 H s 41 1.671990 3 H s + 47 0.970652 3 H px 154 0.970946 8 H px + 102 -0.965586 6 Li s 49 0.957646 3 H pz + 156 0.957999 8 H pz 14 0.923769 1 Li s + 44 -0.832026 3 H px 151 -0.832242 8 H px alpha - beta orbital overlaps @@ -63866,52 +99974,52 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 8 9 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.892 0.815 0.902 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.892 0.810 0.896 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 21 20 18 - overlap 0.841 0.957 0.672 0.790 0.979 0.881 0.665 0.561 0.771 0.774 + overlap 0.840 0.957 0.671 0.789 0.979 0.881 0.665 0.554 0.766 0.784 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 19 26 27 25 29 23 29 28 30 - overlap 0.561 0.849 0.825 0.454 0.650 0.605 0.740 0.636 0.669 0.979 + overlap 0.547 0.850 0.824 0.484 0.663 0.607 0.724 0.649 0.698 0.974 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 33 36 37 38 40 39 - overlap 0.974 0.807 0.683 0.754 0.639 0.702 0.715 0.890 0.919 0.929 + beta 31 32 33 35 33 37 36 38 40 39 + overlap 0.974 0.816 0.706 0.759 0.604 0.766 0.882 0.864 0.919 0.935 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 48 47 50 49 - overlap 0.819 0.789 0.794 0.832 0.925 0.743 0.680 0.917 0.898 0.944 + overlap 0.820 0.791 0.798 0.836 0.920 0.738 0.679 0.918 0.897 0.944 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 51 53 56 55 57 57 59 58 60 - overlap 0.652 0.596 0.912 0.922 0.774 0.538 0.584 0.733 0.678 0.935 + overlap 0.659 0.590 0.912 0.922 0.775 0.539 0.585 0.842 0.783 0.936 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 70 69 - overlap 0.690 0.718 0.848 0.857 0.973 0.972 0.978 0.971 0.959 0.961 + overlap 0.690 0.719 0.848 0.857 0.973 0.972 0.978 0.971 0.959 0.962 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.947 0.950 0.950 0.934 0.931 0.743 0.723 0.903 0.959 0.909 + overlap 0.948 0.950 0.950 0.934 0.931 0.742 0.722 0.903 0.959 0.907 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 84 83 85 86 88 85 89 90 - overlap 0.704 0.704 0.969 0.899 0.660 0.957 0.956 0.657 0.785 0.832 + beta 82 81 84 83 85 86 88 87 89 90 + overlap 0.701 0.697 0.969 0.900 0.661 0.957 0.955 0.657 0.785 0.832 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 97 94 95 96 98 99 100 - overlap 0.981 0.867 0.878 0.713 0.984 0.752 0.993 0.998 0.990 0.994 + overlap 0.981 0.868 0.879 0.717 0.986 0.755 0.993 0.998 0.990 0.994 alpha 101 102 103 104 105 106 107 108 109 110 @@ -63921,22 +100029,22 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 115 113 117 114 116 118 119 122 - overlap 0.999 0.877 0.879 0.890 0.714 0.715 0.670 0.860 0.733 0.937 + overlap 0.999 0.877 0.877 0.889 0.711 0.713 0.666 0.858 0.732 0.938 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 121 123 124 126 125 127 129 128 130 - overlap 0.776 0.947 0.590 0.693 0.934 0.877 0.986 0.974 0.963 0.957 + overlap 0.778 0.948 0.594 0.695 0.929 0.873 0.985 0.974 0.967 0.960 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 137 138 139 140 - overlap 0.988 0.994 0.973 0.998 0.860 0.882 0.996 0.995 0.999 0.999 + overlap 0.988 0.994 0.973 0.998 0.860 0.883 0.996 0.995 0.999 0.999 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 0.999 0.999 0.998 0.999 0.978 0.998 0.788 0.785 0.999 1.000 + overlap 0.999 0.999 0.998 0.999 0.977 0.998 0.787 0.784 0.999 1.000 alpha 151 152 153 154 155 156 @@ -63946,18 +100054,18 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7599 (Exact = 0.7500) + = 0.7600 (Exact = 0.7500) center of mass -------------- - x = -0.09325236 y = -0.74591933 z = -0.09471022 + x = -0.09311535 y = -0.74541656 z = -0.09456904 moments of inertia (a.u.) ------------------ - 407.336323194961 1.173018978705 107.638571830895 - 1.173018978705 491.264865261171 1.614992296100 - 107.638571830895 1.614992296100 403.396263967578 + 407.284027748056 1.169790945601 107.621251982751 + 1.169790945601 491.190159115165 1.610854358119 + 107.621251982751 1.610854358119 403.343287867681 Multipole analysis of the density --------------------------------- @@ -63966,18 +100074,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.344026 1.124811 0.184437 -0.965221 - 1 0 1 0 -0.029451 3.638494 3.409540 -7.077485 - 1 0 0 1 0.356834 1.132402 0.199938 -0.975506 + 1 1 0 0 0.343779 1.123166 0.184371 -0.963757 + 1 0 1 0 -0.028172 3.635644 3.408298 -7.072113 + 1 0 0 1 0.355288 1.129510 0.199776 -0.973998 - 2 2 0 0 -3.423189 -65.361143 -47.450309 109.388263 - 2 1 1 0 0.930949 0.118059 -0.962029 1.774919 - 2 1 0 1 -12.238104 15.887570 22.055220 -50.180893 - 2 0 2 0 -8.028305 -62.172838 -54.922871 109.067404 - 2 0 1 1 0.857193 0.095028 -1.009654 1.771819 - 2 0 0 2 -3.032803 -66.035680 -48.205020 111.207898 + 2 2 0 0 -3.429174 -65.356176 -47.449306 109.376308 + 2 1 1 0 0.929231 0.117491 -0.961309 1.773049 + 2 1 0 1 -12.236174 15.884811 22.057530 -50.178515 + 2 0 2 0 -8.027368 -62.157330 -54.911858 109.041820 + 2 0 1 1 0.855073 0.093818 -1.009092 1.770347 + 2 0 0 2 -3.034099 -66.026405 -48.203978 111.196284 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -63993,26 +100161,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.266580 -2.759729 -2.246795 -0.001311 -0.001156 -0.001272 - 2 h -1.995115 -2.171811 2.055085 -0.002844 0.002988 -0.000064 - 3 h -0.311574 5.000286 -0.276748 0.001672 -0.000553 0.001649 - 4 h 2.046890 -2.159066 -2.040877 -0.000019 0.003133 -0.002967 - 5 li 3.229535 0.730673 -3.686644 -0.000798 -0.002098 0.003988 - 6 li 2.167311 -2.882229 2.118363 0.001743 0.000660 0.001752 - 7 li -3.636259 0.701508 3.299960 0.003862 -0.001919 -0.000797 - 8 h 0.812555 4.882435 0.832381 -0.002307 -0.001056 -0.002289 + 1 li -2.266446 -2.759194 -2.246669 -0.001309 -0.001150 -0.001270 + 2 h -1.996248 -2.172195 2.055926 -0.002858 0.002989 -0.000045 + 3 h -0.311864 4.999311 -0.277028 0.001655 -0.000549 0.001631 + 4 h 2.047743 -2.159466 -2.042029 0.000001 0.003133 -0.002981 + 5 li 3.229543 0.731500 -3.685895 -0.000802 -0.002104 0.003985 + 6 li 2.167157 -2.881740 2.118218 0.001741 0.000662 0.001751 + 7 li -3.635515 0.702343 3.299984 0.003861 -0.001926 -0.000801 + 8 h 0.812394 4.881509 0.832218 -0.002289 -0.001055 -0.002270 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.33 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.37 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -29.69200935 -6.8D-04 0.00399 0.00209 0.08924 0.19295 1071.2 +@ 14 -29.69200245 -6.7D-04 0.00399 0.00209 0.08910 0.19271 72.5 Limiting step in negative mode 1 eval=-9.0D-04 grad=-1.9D-03 step= 9.0D-02 @@ -64048,9 +100216,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -64074,7 +100242,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -64086,1981 +100254,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1037.3 - Time prior to 1st pass: 1037.3 + Time after variat. SCF: 72.7 + Time prior to 1st pass: 72.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6926070909 -4.70D+01 6.30D-04 6.15D-05 1041.4 - 1.02D-04 5.48D-05 - d= 0,ls=0.0,diis 2 -29.6925901859 1.69D-05 8.60D-04 5.71D-05 1045.7 - 6.15D-05 3.46D-05 - d= 0,ls=0.0,diis 3 -29.6925913109 -1.12D-06 6.20D-04 3.76D-05 1049.9 - 3.22D-05 2.09D-05 - d= 0,ls=0.0,diis 4 -29.6926607455 -6.94D-05 2.04D-04 1.33D-05 1054.2 - 1.81D-05 7.76D-06 - d= 0,ls=0.0,diis 5 -29.6926870865 -2.63D-05 1.14D-04 1.31D-06 1058.3 - 9.33D-06 5.68D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6926894182 -2.33D-06 7.03D-05 2.89D-07 1062.4 - 6.05D-06 1.54D-07 - d= 0,ls=0.0,diis 7 -29.6926902236 -8.05D-07 3.58D-05 3.70D-08 1066.5 - 2.63D-06 1.52D-08 - d= 0,ls=0.0,diis 8 -29.6926901624 6.12D-08 2.84D-05 7.46D-08 1070.7 - 1.45D-06 3.80D-08 - d= 0,ls=0.0,diis 9 -29.6926903181 -1.56D-07 1.55D-05 3.06D-08 1074.8 - 1.56D-06 1.50D-08 - d= 0,ls=0.0,diis 10 -29.6926903934 -7.53D-08 2.32D-05 7.39D-09 1078.9 - 2.04D-06 3.01D-09 - d= 0,ls=0.0,diis 11 -29.6926904262 -3.28D-08 2.38D-06 2.35D-10 1082.9 - 3.33D-07 1.61D-10 + d= 0,ls=0.0,diis 1 -29.6926006789 -4.70D+01 6.34D-04 6.14D-05 73.0 + 1.02D-04 5.47D-05 + Grid integrated density: 15.000015083997 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -29.6925832051 1.75D-05 8.63D-04 5.75D-05 73.2 + 6.15D-05 3.48D-05 + Grid integrated density: 15.000015082741 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -29.6925848126 -1.61D-06 6.22D-04 3.77D-05 73.4 + 3.23D-05 2.09D-05 + d= 0,ls=0.0,diis 4 -29.6926543013 -6.95D-05 2.05D-04 1.34D-05 73.6 + 1.82D-05 7.83D-06 + Grid integrated density: 15.000015052518 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -29.6926808965 -2.66D-05 1.15D-04 1.33D-06 73.9 + 9.39D-06 5.75D-07 + Grid integrated density: 15.000015060594 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 6 -29.6926832670 -2.37D-06 7.08D-05 2.92D-07 74.1 + 6.08D-06 1.56D-07 + Grid integrated density: 15.000015071671 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -29.6926840784 -8.11D-07 4.31D-05 3.77D-08 74.4 + 3.53D-06 1.55D-08 + Grid integrated density: 15.000015078779 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -29.6926842474 -1.69D-07 2.10D-05 6.70D-09 74.6 + 1.94D-06 2.67D-09 + Grid integrated density: 15.000015083020 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 9 -29.6926842762 -2.89D-08 5.14D-06 2.87D-09 74.8 + 5.77D-07 1.26D-09 - Total DFT energy = -29.692690426249 - One electron energy = -73.306196237866 - Coulomb energy = 32.128996286303 - Exchange-Corr. energy = -5.824576084983 - Nuclear repulsion energy = 17.309085610297 + Total DFT energy = -29.692684276242 + One electron energy = -73.307910673746 + Coulomb energy = 32.129898141808 + Exchange-Corr. energy = -5.824615950164 + Nuclear repulsion energy = 17.309944205860 - Numeric. integr. density = 15.000014965152 + Numeric. integr. density = 15.000015083020 - Total iterative time = 45.6s + Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.785512D+00 + Vector 1 Occ=1.000000D+00 E=-1.785526D+00 MO Center= -2.0D+00, 3.8D-01, 1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.587074 7 Li s 119 0.436478 7 Li s + 123 0.086111 7 Li s 144 -0.036178 7 Li dyy + 141 -0.035177 7 Li dxx 146 -0.034599 7 Li dzz + 73 0.033639 5 Li s 131 -0.025992 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.785049D+00 + Vector 2 Occ=1.000000D+00 E=-1.785052D+00 MO Center= 1.7D+00, 3.9D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.587074 5 Li s 61 0.436447 5 Li s + 65 0.086244 5 Li s 86 -0.036279 5 Li dyy + 88 -0.035274 5 Li dzz 83 -0.034609 5 Li dxx + 131 0.033631 7 Li s 73 -0.026049 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.762802D+00 + Vector 3 Occ=1.000000D+00 E=-1.762778D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587989 6 Li s 90 0.430784 6 Li s + 89 0.587988 6 Li s 90 0.430791 6 Li s + 94 0.127485 6 Li s 112 -0.048852 6 Li dxx + 117 -0.048810 6 Li dzz 115 -0.047135 6 Li dyy + 102 -0.028523 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758660D+00 + Vector 4 Occ=1.000000D+00 E=-1.758645D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.588161 1 Li s 2 0.431279 1 Li s + 6 0.118150 1 Li s 24 -0.046989 1 Li dxx + 29 -0.046950 1 Li dzz 27 -0.045884 1 Li dyy + 14 -0.029559 1 Li s 10 0.027301 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.962925D-01 + Vector 5 Occ=1.000000D+00 E=-3.963427D-01 MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.242491 8 H s 41 0.240914 3 H s - 42 0.204562 3 H s 149 0.189945 8 H s - 40 0.181293 3 H s 147 0.180929 8 H s + 148 0.242477 8 H s 41 0.240909 3 H s + 42 0.204527 3 H s 149 0.189912 8 H s + 40 0.181314 3 H s 147 0.180951 8 H s + 14 -0.112891 1 Li s 73 0.098616 5 Li s + 131 0.098154 7 Li s 102 -0.078545 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900795D-01 - MO Center= 1.9D-03, -1.0D+00, 3.3D-03, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900812D-01 + MO Center= 1.7D-03, -1.0D+00, 3.4D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.235268 2 H s 52 0.233814 4 H s - 94 0.221610 6 Li s 6 0.219708 1 Li s - 31 0.166933 2 H s 51 0.166054 4 H s + 32 0.235309 2 H s 52 0.233800 4 H s + 94 0.221522 6 Li s 6 0.219684 1 Li s + 31 0.166964 2 H s 51 0.166045 4 H s + 65 0.141193 5 Li s 123 0.141130 7 Li s + 30 0.111903 2 H s 50 0.111351 4 H s - Vector 7 Occ=1.000000D+00 E=-2.562029D-01 - MO Center= 1.3D-02, -1.1D+00, -4.5D-03, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.561780D-01 + MO Center= 1.3D-02, -1.1D+00, -4.7D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261795 2 H s 52 -0.262474 4 H s - 31 0.189219 2 H s 51 -0.189965 4 H s - 65 -0.173881 5 Li s 123 0.172722 7 Li s + 32 0.261829 2 H s 52 -0.262546 4 H s + 31 0.189203 2 H s 51 -0.189978 4 H s + 65 -0.173864 5 Li s 123 0.172677 7 Li s + 30 0.122980 2 H s 50 -0.123540 4 H s + 97 0.068374 6 Li pz 95 -0.067163 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.593084D-01 + Vector 8 Occ=1.000000D+00 E=-1.593013D-01 MO Center= -5.3D-01, -2.0D-01, -5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.540828 6 Li s 14 -0.488751 1 Li s - 10 -0.460236 1 Li s 98 0.418661 6 Li s - 6 -0.262966 1 Li s 94 0.239134 6 Li s + 102 0.540517 6 Li s 14 -0.488106 1 Li s + 10 -0.460321 1 Li s 98 0.419046 6 Li s + 6 -0.262907 1 Li s 94 0.239085 6 Li s + 69 -0.146963 5 Li s 127 -0.144000 7 Li s + 150 0.132043 8 H s 66 0.117088 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.481145D-01 + Vector 9 Occ=0.000000D+00 E=-1.481180D-01 MO Center= 5.6D-01, 4.7D-01, 7.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.398231 1 Li s 127 0.273603 7 Li s - 69 0.254195 5 Li s 123 0.182478 7 Li s - 65 0.171304 5 Li s + 10 0.398234 1 Li s 127 0.273610 7 Li s + 69 0.253823 5 Li s 123 0.182680 7 Li s + 65 0.171257 5 Li s 102 0.132688 6 Li s + 95 0.130953 6 Li px 97 0.131034 6 Li pz + 33 -0.128174 2 H s 12 0.127042 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.431260D-01 - MO Center= -1.7D-01, 1.2D+00, -3.0D-01, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-1.431297D-01 + MO Center= -1.6D-01, 1.2D+00, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.435956 5 Li s 131 -0.438100 7 Li s - 69 0.421373 5 Li s 127 -0.406847 7 Li s - 65 0.215860 5 Li s 123 -0.209791 7 Li s + 73 0.438090 5 Li s 131 -0.440277 7 Li s + 69 0.421195 5 Li s 127 -0.406339 7 Li s + 65 0.215930 5 Li s 123 -0.209706 7 Li s + 71 0.134179 5 Li py 129 -0.130558 7 Li py + 68 -0.126379 5 Li pz 124 0.125131 7 Li px - Vector 11 Occ=0.000000D+00 E=-1.253988D-01 - MO Center= 8.6D-02, -1.0D+00, 5.7D-02, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-1.253946D-01 + MO Center= 8.5D-02, -1.0D+00, 5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.880194 6 Li s 98 0.727933 6 Li s - 73 -0.702630 5 Li s 131 -0.689153 7 Li s - 14 0.618859 1 Li s 33 -0.329245 2 H s - 53 -0.322579 4 H s 10 0.235367 1 Li s - 6 0.223584 1 Li s 94 0.212415 6 Li s + 102 0.883093 6 Li s 98 0.727868 6 Li s + 73 -0.705025 5 Li s 131 -0.691474 7 Li s + 14 0.620960 1 Li s 33 -0.329572 2 H s + 53 -0.322820 4 H s 10 0.235229 1 Li s + 6 0.223609 1 Li s 94 0.212252 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.182871D-01 - MO Center= 4.2D-02, -7.2D-02, 3.9D-02, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.182848D-01 + MO Center= 4.2D-02, -7.2D-02, 3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.308560 5 Li px 73 0.306506 5 Li s - 130 -0.306489 7 Li pz 131 -0.306540 7 Li s - 66 0.185316 5 Li px 126 -0.184658 7 Li pz - 128 -0.159735 7 Li px 72 0.156436 5 Li pz - 95 0.150327 6 Li px 97 -0.150357 6 Li pz + 70 0.308587 5 Li px 73 0.307644 5 Li s + 130 -0.306596 7 Li pz 131 -0.307284 7 Li s + 66 0.185246 5 Li px 126 -0.184648 7 Li pz + 128 -0.159750 7 Li px 72 0.156512 5 Li pz + 9 0.149663 1 Li pz 95 0.150365 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.170988D-01 + Vector 13 Occ=0.000000D+00 E=-1.170875D-01 MO Center= -1.9D-01, -1.5D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.913288 1 Li s 98 -0.346714 6 Li s - 131 -0.339278 7 Li s 10 0.333628 1 Li s - 73 -0.331421 5 Li s 100 -0.254076 6 Li py - 70 0.250624 5 Li px 130 0.251721 7 Li pz - 150 0.188468 8 H s 12 -0.160826 1 Li py + 14 0.912179 1 Li s 98 -0.346177 6 Li s + 131 -0.338997 7 Li s 10 0.333629 1 Li s + 73 -0.330688 5 Li s 100 -0.254147 6 Li py + 70 0.251105 5 Li px 130 0.252079 7 Li pz + 150 0.188640 8 H s 12 -0.160831 1 Li py - Vector 14 Occ=0.000000D+00 E=-1.014299D-01 + Vector 14 Occ=0.000000D+00 E=-1.014227D-01 MO Center= 1.1D-01, -6.3D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.822650 8 H s 43 0.779465 3 H s - 14 0.384740 1 Li s 73 -0.298265 5 Li s - 131 -0.284450 7 Li s 10 -0.277937 1 Li s - 6 -0.263100 1 Li s 100 -0.250725 6 Li py - 94 0.210595 6 Li s 98 0.208185 6 Li s + 150 -0.822626 8 H s 43 0.779460 3 H s + 14 0.380106 1 Li s 73 -0.300910 5 Li s + 131 -0.286675 7 Li s 10 -0.278231 1 Li s + 6 -0.263141 1 Li s 100 -0.251080 6 Li py + 94 0.210626 6 Li s 98 0.207525 6 Li s - Vector 15 Occ=0.000000D+00 E=-9.101451D-02 - MO Center= -2.0D-01, -9.7D-01, -9.4D-02, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.100113D-02 + MO Center= -2.0D-01, -9.7D-01, -9.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.890004 5 Li s 131 -0.836965 7 Li s - 129 0.479973 7 Li py 71 -0.455036 5 Li py - 33 0.364393 2 H s 69 -0.365707 5 Li s - 133 0.347620 7 Li py 75 -0.344915 5 Li py - 127 0.346025 7 Li s 72 -0.340125 5 Li pz + 73 0.900510 5 Li s 131 -0.846224 7 Li s + 129 0.481461 7 Li py 71 -0.455960 5 Li py + 33 0.365864 2 H s 69 -0.366486 5 Li s + 127 0.346283 7 Li s 133 0.345651 7 Li py + 75 -0.343066 5 Li py 72 -0.340291 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.895808D-02 + Vector 16 Occ=0.000000D+00 E=-8.892974D-02 MO Center= 3.1D-01, 2.8D+00, 2.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.959268 1 Li s 131 -1.972676 7 Li s - 73 -1.931082 5 Li s 98 1.023545 6 Li s - 33 -0.822645 2 H s 53 -0.823930 4 H s - 127 0.666694 7 Li s 69 0.641328 5 Li s - 16 0.545082 1 Li py 150 -0.528628 8 H s + 14 2.948350 1 Li s 131 -1.971326 7 Li s + 73 -1.927001 5 Li s 98 1.026931 6 Li s + 33 -0.825913 2 H s 53 -0.827298 4 H s + 127 0.668514 7 Li s 69 0.642589 5 Li s + 16 0.541930 1 Li py 150 -0.528848 8 H s - Vector 17 Occ=0.000000D+00 E=-7.894915D-02 + Vector 17 Occ=0.000000D+00 E=-7.893079D-02 MO Center= 1.5D+00, -8.6D-01, 1.5D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.072951 1 Li s 102 -3.689761 6 Li s - 131 -2.031882 7 Li s 73 -2.019071 5 Li s - 98 1.509956 6 Li s 15 0.890002 1 Li px - 17 0.881728 1 Li pz 33 -0.536117 2 H s - 53 -0.530531 4 H s 104 -0.465253 6 Li py + 14 7.142111 1 Li s 102 -3.763495 6 Li s + 131 -2.029826 7 Li s 73 -2.016015 5 Li s + 98 1.513168 6 Li s 15 0.899025 1 Li px + 17 0.890741 1 Li pz 33 -0.536866 2 H s + 53 -0.531229 4 H s 104 -0.471674 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.722542D-02 - MO Center= -9.3D-01, -7.7D-02, -9.2D-01, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.719831D-02 + MO Center= -9.4D-01, -7.8D-02, -9.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.108673 6 Li s 131 -3.018973 7 Li s - 73 -3.002179 5 Li s 10 1.355671 1 Li s - 98 -1.308301 6 Li s 53 -0.808848 4 H s - 33 -0.801013 2 H s 14 0.770425 1 Li s - 69 0.749901 5 Li s 127 0.742624 7 Li s + 102 5.188519 6 Li s 131 -3.036935 7 Li s + 73 -3.017858 5 Li s 10 1.354785 1 Li s + 98 -1.303945 6 Li s 53 -0.812992 4 H s + 33 -0.805278 2 H s 69 0.753364 5 Li s + 103 -0.744524 6 Li px 127 0.746183 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.085786D-02 - MO Center= 5.0D-01, -5.3D-01, 6.3D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.078912D-02 + MO Center= 4.7D-01, -6.1D-01, 6.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.192126 2 H s 53 -1.044633 4 H s - 127 -1.025197 7 Li s 69 1.000763 5 Li s - 130 0.805382 7 Li pz 70 -0.749529 5 Li px - 105 -0.750339 6 Li pz 103 0.730275 6 Li px - 128 -0.642488 7 Li px 72 0.619215 5 Li pz + 33 1.239364 2 H s 127 -1.015993 7 Li s + 53 -0.995048 4 H s 69 0.984988 5 Li s + 130 0.818157 7 Li pz 105 -0.764545 6 Li pz + 103 0.739471 6 Li px 70 -0.734880 5 Li px + 128 -0.649370 7 Li px 72 0.610902 5 Li pz - Vector 20 Occ=0.000000D+00 E=-7.075709D-02 - MO Center= -9.1D-01, -2.7D+00, -9.4D-01, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.072100D-02 + MO Center= -8.5D-01, -2.6D+00, -9.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.083824 1 Li s 53 0.978389 4 H s - 102 -0.969698 6 Li s 14 -0.847504 1 Li s - 33 0.797172 2 H s 150 0.370791 8 H s - 101 0.367780 6 Li pz 71 0.349402 5 Li py - 99 0.314219 6 Li px 70 0.304970 5 Li px + 10 1.089509 1 Li s 53 1.037088 4 H s + 102 -1.018541 6 Li s 14 -0.871210 1 Li s + 33 0.732848 2 H s 101 0.389181 6 Li pz + 150 0.366235 8 H s 71 0.363740 5 Li py + 70 0.348111 5 Li px 99 0.293136 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.856931D-02 - MO Center= -1.9D-01, 2.2D+00, -3.4D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.849857D-02 + MO Center= -2.2D-01, 2.3D+00, -3.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.731455 5 Li s 131 -2.629172 7 Li s - 69 -1.213509 5 Li s 127 1.197502 7 Li s - 134 0.779186 7 Li pz 74 -0.725086 5 Li px - 76 0.531513 5 Li pz 129 -0.532316 7 Li py - 71 0.519430 5 Li py 33 -0.511883 2 H s + 73 2.930619 5 Li s 131 -2.818336 7 Li s + 69 -1.244695 5 Li s 127 1.227751 7 Li s + 134 0.812014 7 Li pz 74 -0.752909 5 Li px + 76 0.553978 5 Li pz 33 -0.542057 2 H s + 129 -0.542112 7 Li py 71 0.528965 5 Li py - Vector 22 Occ=0.000000D+00 E=-6.816331D-02 - MO Center= -2.8D-01, 5.2D-01, -1.6D-01, r^2= 3.4D+01 + Vector 22 Occ=0.000000D+00 E=-6.812353D-02 + MO Center= -3.0D-01, 5.2D-01, -1.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.358392 6 Li s 14 -4.865118 1 Li s - 104 1.628081 6 Li py 16 -1.567792 1 Li py - 150 1.382273 8 H s 10 -1.312274 1 Li s - 43 -1.311061 3 H s 98 0.890650 6 Li s - 74 -0.746562 5 Li px 70 -0.730800 5 Li px + 102 5.348319 6 Li s 14 -4.686759 1 Li s + 104 1.628094 6 Li py 16 -1.544264 1 Li py + 150 1.386908 8 H s 43 -1.315640 3 H s + 10 -1.300676 1 Li s 98 0.901624 6 Li s + 70 -0.729038 5 Li px 74 -0.725190 5 Li px - Vector 23 Occ=0.000000D+00 E=-6.324661D-02 - MO Center= -8.3D-02, 1.1D+00, -9.2D-02, r^2= 5.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.314606D-02 + MO Center= -7.6D-02, 1.1D+00, -8.3D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.299700 5 Li pz 132 -1.151819 7 Li px - 134 -1.087793 7 Li pz 74 0.967749 5 Li px - 73 0.845134 5 Li s 103 -0.770238 6 Li px - 105 0.723255 6 Li pz 17 -0.687873 1 Li pz - 14 -0.618948 1 Li s 15 0.601286 1 Li px + 76 1.300263 5 Li pz 132 -1.152746 7 Li px + 134 -1.062205 7 Li pz 74 0.941581 5 Li px + 73 0.903790 5 Li s 103 -0.760942 6 Li px + 105 0.712516 6 Li pz 17 -0.668752 1 Li pz + 14 -0.622346 1 Li s 99 -0.591294 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.277903D-02 - MO Center= 7.9D-01, -4.6D-03, 7.8D-01, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.267542D-02 + MO Center= 7.6D-01, -9.3D-02, 7.5D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.871042 1 Li s 131 -8.889527 7 Li s - 73 -8.828069 5 Li s 102 5.906586 6 Li s - 104 1.826604 6 Li py 132 -1.720628 7 Li px - 76 -1.606561 5 Li pz 74 1.425097 5 Li px - 134 1.346014 7 Li pz 16 1.240356 1 Li py + 14 11.527849 1 Li s 131 -8.696294 7 Li s + 73 -8.618788 5 Li s 102 5.849363 6 Li s + 104 1.794084 6 Li py 132 -1.664132 7 Li px + 76 -1.544957 5 Li pz 74 1.377696 5 Li px + 134 1.299263 7 Li pz 16 1.219464 1 Li py - Vector 25 Occ=0.000000D+00 E=-6.069675D-02 - MO Center= -7.6D-01, 5.4D-01, -7.6D-01, r^2= 6.3D+01 + Vector 25 Occ=0.000000D+00 E=-6.044684D-02 + MO Center= -7.4D-01, 5.6D-01, -7.4D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.313060 1 Li s 102 2.015669 6 Li s - 73 -1.963509 5 Li s 131 -1.954890 7 Li s - 14 1.891079 1 Li s 98 1.818939 6 Li s - 69 -1.297144 5 Li s 127 -1.283820 7 Li s - 76 -1.090075 5 Li pz 132 -1.094109 7 Li px + 10 2.410621 1 Li s 14 2.255955 1 Li s + 73 -1.998466 5 Li s 131 -1.992195 7 Li s + 98 1.816922 6 Li s 102 1.725681 6 Li s + 69 -1.346871 5 Li s 127 -1.334572 7 Li s + 132 -1.106700 7 Li px 76 -1.097423 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.925201D-02 - MO Center= 7.1D-01, -1.3D+00, 5.5D-01, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.918087D-02 + MO Center= 6.7D-01, -1.2D+00, 5.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.202712 6 Li s 14 -5.523231 1 Li s - 131 -2.384245 7 Li s 73 -2.315861 5 Li s - 150 2.227752 8 H s 43 -2.186162 3 H s - 105 -1.392064 6 Li pz 103 -1.251118 6 Li px - 15 -1.190406 1 Li px 16 0.951076 1 Li py + 102 10.331710 6 Li s 14 -5.465515 1 Li s + 131 -2.478461 7 Li s 73 -2.402762 5 Li s + 150 2.230626 8 H s 43 -2.192012 3 H s + 105 -1.409432 6 Li pz 103 -1.272797 6 Li px + 15 -1.180638 1 Li px 16 0.959892 1 Li py - Vector 27 Occ=0.000000D+00 E=-5.898079D-02 + Vector 27 Occ=0.000000D+00 E=-5.891315D-02 MO Center= -8.7D-01, -2.7D+00, -7.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.746446 1 Li pz 15 2.595347 1 Li px - 103 -2.055296 6 Li px 105 1.985716 6 Li pz - 132 -1.115051 7 Li px 76 1.066625 5 Li pz - 74 0.736765 5 Li px 134 -0.714674 7 Li pz - 73 -0.671805 5 Li s 128 -0.614001 7 Li px + 17 -2.752527 1 Li pz 15 2.599342 1 Li px + 103 -2.038964 6 Li px 105 1.967786 6 Li pz + 132 -1.083774 7 Li px 76 1.037656 5 Li pz + 73 -0.785216 5 Li s 74 0.755439 5 Li px + 134 -0.733290 7 Li pz 131 0.620822 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.166932D-02 - MO Center= -1.2D-01, -9.5D-01, -1.2D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.150448D-02 + MO Center= -1.3D-01, -9.6D-01, -1.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.580998 6 Li s 14 -7.223434 1 Li s - 73 -3.046838 5 Li s 131 -3.032112 7 Li s - 103 -3.003960 6 Li px 105 -2.952328 6 Li pz - 15 -2.479336 1 Li px 17 -2.436879 1 Li pz - 43 -1.662281 3 H s 150 1.513558 8 H s + 102 12.920960 6 Li s 14 -7.359941 1 Li s + 103 -2.909218 6 Li px 105 -2.859053 6 Li pz + 73 -2.657514 5 Li s 131 -2.654628 7 Li s + 15 -2.483017 1 Li px 17 -2.437827 1 Li pz + 43 -1.654736 3 H s 150 1.527066 8 H s - Vector 29 Occ=0.000000D+00 E=-5.005546D-02 - MO Center= -1.2D+00, -2.8D+00, -1.1D+00, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.989434D-02 + MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.798878 1 Li s 73 -11.022782 5 Li s - 102 11.010377 6 Li s 131 -10.895953 7 Li s - 16 3.371005 1 Li py 104 2.689580 6 Li py - 15 1.756004 1 Li px 76 -1.737949 5 Li pz - 17 1.711740 1 Li pz 132 -1.713112 7 Li px + 14 11.662286 1 Li s 102 11.097514 6 Li s + 73 -10.995911 5 Li s 131 -10.873219 7 Li s + 16 3.379255 1 Li py 104 2.685236 6 Li py + 76 -1.711613 5 Li pz 15 1.696047 1 Li px + 132 -1.687439 7 Li px 17 1.652945 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.601178D-02 - MO Center= -9.0D-02, -1.6D+00, -9.7D-02, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.569506D-02 + MO Center= -6.3D-02, -1.6D+00, -7.6D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.318596 5 Li s 131 -5.226805 7 Li s - 74 -1.536762 5 Li px 134 1.544334 7 Li pz - 76 1.367464 5 Li pz 132 -1.314319 7 Li px - 53 -0.765717 4 H s 33 0.760532 2 H s - 133 -0.650861 7 Li py 17 0.628868 1 Li pz + 73 5.081085 5 Li s 131 -5.011607 7 Li s + 134 1.440481 7 Li pz 74 -1.429743 5 Li px + 76 1.302813 5 Li pz 132 -1.253364 7 Li px + 53 -0.830982 4 H s 33 0.824646 2 H s + 133 -0.656254 7 Li py 75 0.624428 5 Li py - Vector 31 Occ=0.000000D+00 E=-4.175201D-02 - MO Center= 1.2D-01, 1.8D-01, 1.1D-01, r^2= 7.9D+01 + Vector 31 Occ=0.000000D+00 E=-4.125424D-02 + MO Center= 1.3D-01, 1.5D-01, 1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.597234 6 Li s 73 -17.849226 5 Li s - 131 -17.440935 7 Li s 14 17.169009 1 Li s - 75 3.600326 5 Li py 133 3.499111 7 Li py - 134 2.940823 7 Li pz 74 2.891916 5 Li px - 16 2.587959 1 Li py 105 -2.470592 6 Li pz + 102 18.896199 6 Li s 73 -17.779197 5 Li s + 131 -17.315071 7 Li s 14 16.670304 1 Li s + 75 3.587646 5 Li py 133 3.477663 7 Li py + 134 2.865680 7 Li pz 74 2.821103 5 Li px + 105 -2.504117 6 Li pz 16 2.490618 1 Li py - Vector 32 Occ=0.000000D+00 E=-4.005287D-02 - MO Center= 5.8D-01, -2.1D+00, 5.9D-01, r^2= 5.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.983591D-02 + MO Center= 5.4D-01, -2.1D+00, 5.5D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.126351 7 Li s 73 14.645308 5 Li s - 103 -3.835832 6 Li px 105 3.781441 6 Li pz - 133 2.869394 7 Li py 127 -2.817743 7 Li s - 69 2.791615 5 Li s 17 2.776043 1 Li pz - 75 -2.787104 5 Li py 15 -2.735192 1 Li px + 131 -15.715918 7 Li s 73 15.193915 5 Li s + 103 -3.847318 6 Li px 105 3.788003 6 Li pz + 133 2.971514 7 Li py 17 2.895271 1 Li pz + 75 -2.882041 5 Li py 15 -2.848763 1 Li px + 127 -2.859033 7 Li s 69 2.831325 5 Li s - Vector 33 Occ=0.000000D+00 E=-3.602905D-02 - MO Center= 3.0D-01, -6.3D-01, 2.6D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.562655D-02 + MO Center= 2.8D-01, -6.5D-01, 2.5D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.394267 6 Li s 14 -19.444238 1 Li s - 104 4.684072 6 Li py 16 -4.300046 1 Li py - 132 -2.869519 7 Li px 76 -2.799977 5 Li pz - 74 -2.752955 5 Li px 134 -2.635715 7 Li pz - 103 -1.784537 6 Li px 105 -1.767348 6 Li pz + 102 -19.620381 6 Li s 14 18.097046 1 Li s + 104 -4.601192 6 Li py 16 4.272691 1 Li py + 132 2.800766 7 Li px 76 2.743284 5 Li pz + 74 2.724418 5 Li px 134 2.637982 7 Li pz + 98 1.536881 6 Li s 103 1.481742 6 Li px - Vector 34 Occ=0.000000D+00 E=-3.272756D-02 - MO Center= 3.7D-01, 7.0D-01, 3.8D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.200928D-02 + MO Center= 3.5D-01, 4.5D-01, 3.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.612828 5 Li s 131 -21.433929 7 Li s - 134 5.927319 7 Li pz 74 -5.883827 5 Li px - 17 5.750203 1 Li pz 15 -5.681566 1 Li px - 75 -3.102288 5 Li py 133 3.038780 7 Li py - 76 1.949354 5 Li pz 132 -1.830180 7 Li px + 73 16.611761 5 Li s 131 -16.447626 7 Li s + 17 5.358964 1 Li pz 74 -5.364081 5 Li px + 134 5.367831 7 Li pz 15 -5.316927 1 Li px + 75 -2.240980 5 Li py 133 2.185309 7 Li py + 105 -1.419549 6 Li pz 101 1.401674 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.077983D-02 - MO Center= 2.2D-02, -7.3D-01, -2.7D-02, r^2= 7.3D+01 + Vector 35 Occ=0.000000D+00 E=-3.058139D-02 + MO Center= -1.2D-01, -6.7D-01, -1.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.673326 1 Li s 102 -31.938537 6 Li s - 15 6.181454 1 Li px 17 6.149948 1 Li pz - 105 6.162531 6 Li pz 103 5.839081 6 Li px - 98 2.419804 6 Li s 10 -2.138159 1 Li s - 131 -2.130768 7 Li s 43 -1.003688 3 H s + 14 34.287080 1 Li s 102 -31.123246 6 Li s + 15 6.068740 1 Li px 17 6.083938 1 Li pz + 105 5.870064 6 Li pz 103 5.780428 6 Li px + 98 2.572666 6 Li s 10 -2.269790 1 Li s + 131 -1.973188 7 Li s 134 1.005292 7 Li pz - Vector 36 Occ=0.000000D+00 E=-3.032775D-02 - MO Center= -7.5D-01, 1.0D+00, -6.5D-01, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.965492D-02 + MO Center= -7.1D-01, 1.1D+00, -6.4D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.126428 5 Li s 131 -19.953367 7 Li s - 76 5.567696 5 Li pz 132 -5.575339 7 Li px - 103 -5.107054 6 Li px 105 4.676132 6 Li pz - 75 -3.064153 5 Li py 133 3.004740 7 Li py - 134 1.926462 7 Li pz 74 -1.881403 5 Li px + 73 22.685385 5 Li s 131 -22.572128 7 Li s + 76 5.808681 5 Li pz 132 -5.782386 7 Li px + 103 -4.650679 6 Li px 105 4.486311 6 Li pz + 75 -3.272836 5 Li py 133 3.218791 7 Li py + 134 2.888953 7 Li pz 74 -2.800288 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.687425D-02 - MO Center= -3.2D-01, 6.4D-01, 2.0D-01, r^2= 6.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.654072D-02 + MO Center= -3.9D-01, 8.8D-01, 3.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.882847 5 Li s 131 -8.704568 7 Li s - 127 4.044545 7 Li s 15 -4.015371 1 Li px - 17 3.505801 1 Li pz 69 -3.182133 5 Li s - 75 -3.163577 5 Li py 133 3.005981 7 Li py - 129 -1.945891 7 Li py 14 -1.835661 1 Li s + 73 13.647558 5 Li s 131 -10.944892 7 Li s + 15 -4.392638 1 Li px 127 4.073529 7 Li s + 17 3.761187 1 Li pz 75 -3.544242 5 Li py + 133 3.351526 7 Li py 69 -3.011382 5 Li s + 14 -2.242561 1 Li s 74 -1.937979 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.651847D-02 - MO Center= 5.4D-02, 1.0D-01, -4.8D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.624579D-02 + MO Center= 2.6D-01, 1.6D-01, -4.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.152230 1 Li s 131 -11.541099 7 Li s - 73 -9.523607 5 Li s 69 -4.818157 5 Li s - 102 4.277384 6 Li s 127 -4.066142 7 Li s - 17 3.071071 1 Li pz 10 3.030022 1 Li s - 16 2.480195 1 Li py 15 2.348204 1 Li px + 14 17.159896 1 Li s 131 -12.105670 7 Li s + 73 -9.080344 5 Li s 69 -4.830414 5 Li s + 102 4.387440 6 Li s 127 -3.923304 7 Li s + 17 3.198117 1 Li pz 10 3.100392 1 Li s + 16 2.523880 1 Li py 15 2.222232 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.437458D-02 - MO Center= 1.1D-01, -7.7D-01, 9.6D-02, r^2= 5.5D+01 + Vector 39 Occ=0.000000D+00 E=-2.416413D-02 + MO Center= 1.4D-01, -8.1D-01, 1.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -48.576851 6 Li s 14 46.964944 1 Li s - 103 7.761037 6 Li px 105 7.638732 6 Li pz - 10 6.909418 1 Li s 15 6.875801 1 Li px - 17 6.752554 1 Li pz 98 -5.193162 6 Li s - 104 -3.533325 6 Li py 16 2.960989 1 Li py + 102 -49.694737 6 Li s 14 48.437313 1 Li s + 103 7.947233 6 Li px 105 7.821107 6 Li pz + 15 7.108047 1 Li px 17 6.979601 1 Li pz + 10 6.712373 1 Li s 98 -5.312212 6 Li s + 104 -3.571655 6 Li py 16 3.077267 1 Li py - Vector 40 Occ=0.000000D+00 E=-2.097816D-02 - MO Center= -2.4D-01, -1.8D+00, -2.7D-01, r^2= 6.9D+01 + Vector 40 Occ=0.000000D+00 E=-2.057633D-02 + MO Center= -2.4D-01, -1.8D+00, -2.6D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.046675 1 Li s 73 -13.138087 5 Li s - 131 -13.117817 7 Li s 98 -6.836119 6 Li s - 10 -4.357814 1 Li s 16 3.992418 1 Li py - 15 3.877095 1 Li px 17 3.840026 1 Li pz - 33 3.057291 2 H s 53 3.029851 4 H s + 14 24.641708 1 Li s 73 -13.030603 5 Li s + 131 -12.997826 7 Li s 98 -6.648900 6 Li s + 10 -4.612490 1 Li s 16 3.913792 1 Li py + 15 3.657057 1 Li px 17 3.618873 1 Li pz + 33 3.032990 2 H s 53 3.004903 4 H s - Vector 41 Occ=0.000000D+00 E=-1.156671D-02 - MO Center= -2.9D-01, -9.4D-01, -3.1D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.144414D-02 + MO Center= -2.9D-01, -9.1D-01, -3.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.979614 6 Li s 131 -6.323258 7 Li s - 73 -6.249496 5 Li s 98 3.530165 6 Li s - 43 2.023101 3 H s 10 -1.835382 1 Li s - 104 1.758586 6 Li py 72 -1.547795 5 Li pz - 14 -1.523344 1 Li s 128 -1.519040 7 Li px + 102 13.093817 6 Li s 131 -6.466727 7 Li s + 73 -6.386092 5 Li s 98 3.562049 6 Li s + 43 2.049427 3 H s 104 1.778704 6 Li py + 10 -1.727401 1 Li s 72 -1.569072 5 Li pz + 128 -1.539878 7 Li px 103 -1.494171 6 Li px - Vector 42 Occ=0.000000D+00 E=-5.129116D-03 - MO Center= -7.0D-02, 2.2D+00, -5.9D-02, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E=-4.933280D-03 + MO Center= -5.7D-02, 2.2D+00, -4.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.371337 1 Li s 73 -12.081985 5 Li s - 131 -12.036476 7 Li s 102 8.362964 6 Li s - 10 4.785379 1 Li s 69 -2.937911 5 Li s - 127 -2.934131 7 Li s 134 2.317469 7 Li pz - 74 2.280689 5 Li px 76 -2.084217 5 Li pz + 14 15.634738 1 Li s 73 -12.081713 5 Li s + 131 -12.037935 7 Li s 102 8.113181 6 Li s + 10 4.746458 1 Li s 69 -2.886913 5 Li s + 127 -2.883288 7 Li s 134 2.342966 7 Li pz + 74 2.306613 5 Li px 76 -2.083455 5 Li pz - Vector 43 Occ=0.000000D+00 E= 7.783088D-04 - MO Center= 1.2D-01, -9.1D-01, 1.4D-01, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 9.011098D-04 + MO Center= 1.3D-01, -9.1D-01, 1.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.241103 5 Li s 131 -11.013694 7 Li s - 15 -2.878150 1 Li px 17 2.880955 1 Li pz - 33 -2.798767 2 H s 53 2.759926 4 H s - 75 -1.900715 5 Li py 133 1.860521 7 Li py - 130 1.485171 7 Li pz 70 -1.475959 5 Li px + 73 11.121428 5 Li s 131 -10.887341 7 Li s + 15 -2.858241 1 Li px 17 2.861171 1 Li pz + 33 -2.788174 2 H s 53 2.748937 4 H s + 75 -1.884497 5 Li py 133 1.843862 7 Li py + 130 1.479330 7 Li pz 70 -1.470545 5 Li px - Vector 44 Occ=0.000000D+00 E= 6.286482D-03 - MO Center= -5.5D-01, -9.7D-01, -5.1D-01, r^2= 3.4D+01 + Vector 44 Occ=0.000000D+00 E= 6.337069D-03 + MO Center= -5.5D-01, -9.7D-01, -5.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.346753 5 Li s 131 -5.673797 7 Li s - 33 -3.672821 2 H s 53 3.672462 4 H s - 105 1.487656 6 Li pz 103 -1.420119 6 Li px - 72 1.128367 5 Li pz 128 -1.116156 7 Li px - 13 1.032474 1 Li pz 11 -1.026462 1 Li px + 73 6.291050 5 Li s 131 -5.730580 7 Li s + 33 -3.686971 2 H s 53 3.683766 4 H s + 105 1.482517 6 Li pz 103 -1.424737 6 Li px + 72 1.126520 5 Li pz 128 -1.114934 7 Li px + 13 1.031529 1 Li pz 11 -1.022892 1 Li px - Vector 45 Occ=0.000000D+00 E= 6.969675D-03 - MO Center= 9.7D-02, 9.5D-02, 7.9D-02, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 7.181839D-03 + MO Center= 9.5D-02, 1.5D-01, 8.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.036835 1 Li s 131 -9.734441 7 Li s - 73 -9.419754 5 Li s 102 4.646458 6 Li s - 98 -2.151432 6 Li s 133 1.984108 7 Li py - 75 1.944767 5 Li py 17 1.934657 1 Li pz - 15 1.908319 1 Li px 134 1.816254 7 Li pz + 14 15.324109 1 Li s 131 -9.918071 7 Li s + 73 -9.694020 5 Li s 102 4.825753 6 Li s + 98 -2.129853 6 Li s 133 2.014401 7 Li py + 75 1.989127 5 Li py 17 1.950747 1 Li pz + 15 1.934014 1 Li px 134 1.861115 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.448061D-02 - MO Center= 3.5D-01, -5.9D-01, 3.6D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.459073D-02 + MO Center= 3.5D-01, -5.9D-01, 3.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.675116 6 Li s 10 -5.452073 1 Li s - 127 3.572572 7 Li s 69 3.494394 5 Li s - 131 -3.143927 7 Li s 73 -2.901353 5 Li s - 11 -2.554545 1 Li px 13 -2.525757 1 Li pz - 98 2.149186 6 Li s 132 -1.661859 7 Li px + 102 6.673293 6 Li s 10 -5.449844 1 Li s + 127 3.571061 7 Li s 69 3.491387 5 Li s + 131 -3.163810 7 Li s 73 -2.914130 5 Li s + 11 -2.553347 1 Li px 13 -2.524577 1 Li pz + 98 2.164687 6 Li s 132 -1.668408 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.833672D-02 - MO Center= -1.5D-01, 5.3D-01, -1.2D-01, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.847932D-02 + MO Center= -1.9D-01, 4.8D-01, -1.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.509838 7 Li s 73 -4.019048 5 Li s - 69 3.269485 5 Li s 127 -2.686446 7 Li s - 72 1.235427 5 Li pz 132 1.195688 7 Li px - 76 -1.168698 5 Li pz 134 -1.123175 7 Li pz - 128 -1.104051 7 Li px 70 -1.045111 5 Li px + 131 5.090425 7 Li s 69 3.826514 5 Li s + 73 -3.321698 5 Li s 127 -2.034868 7 Li s + 14 -1.322098 1 Li s 72 1.326867 5 Li pz + 132 1.283955 7 Li px 134 -1.170111 7 Li pz + 70 -1.095628 5 Li px 76 -1.065591 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.849942D-02 - MO Center= -4.1D-01, -9.7D-01, -4.1D-01, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.852988D-02 + MO Center= -3.7D-01, -9.2D-01, -4.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.933423 1 Li s 10 -5.600415 1 Li s - 73 -5.315947 5 Li s 102 4.983430 6 Li s - 127 -4.857858 7 Li s 98 4.712222 6 Li s - 131 -4.641908 7 Li s 69 -4.518468 5 Li s - 99 -2.243384 6 Li px 53 2.214943 4 H s + 14 6.809411 1 Li s 73 -5.781652 5 Li s + 10 -5.530097 1 Li s 127 -5.160751 7 Li s + 102 4.896165 6 Li s 98 4.645595 6 Li s + 69 -4.053630 5 Li s 131 -3.998153 7 Li s + 99 -2.246651 6 Li px 33 2.234629 2 H s - Vector 49 Occ=0.000000D+00 E= 3.018790D-02 - MO Center= 5.1D-01, -9.3D-01, 5.2D-01, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 3.029963D-02 + MO Center= 5.1D-01, -9.3D-01, 5.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.925870 7 Li s 73 19.243959 5 Li s - 105 3.936356 6 Li pz 103 -3.916106 6 Li px - 69 -3.874167 5 Li s 127 3.809588 7 Li s - 133 3.254755 7 Li py 75 -3.199244 5 Li py - 132 -3.158235 7 Li px 76 3.120358 5 Li pz + 131 -20.065045 7 Li s 73 19.296148 5 Li s + 103 -3.938871 6 Li px 105 3.952053 6 Li pz + 69 -3.856330 5 Li s 127 3.797643 7 Li s + 133 3.280633 7 Li py 75 -3.214067 5 Li py + 132 -3.177340 7 Li px 76 3.130553 5 Li pz - Vector 50 Occ=0.000000D+00 E= 3.125418D-02 - MO Center= -3.9D-01, -1.7D+00, -4.7D-01, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.130595D-02 + MO Center= -3.8D-01, -1.8D+00, -4.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.672860 1 Li s 73 -14.742241 5 Li s - 131 -13.893006 7 Li s 102 10.237801 6 Li s - 98 -8.388626 6 Li s 53 5.653023 4 H s - 33 5.593463 2 H s 10 -4.854932 1 Li s - 16 3.152690 1 Li py 74 2.267420 5 Li px + 14 19.735318 1 Li s 73 -14.883555 5 Li s + 131 -13.915084 7 Li s 102 10.342974 6 Li s + 98 -8.440325 6 Li s 53 5.660317 4 H s + 33 5.587323 2 H s 10 -4.793657 1 Li s + 16 3.164061 1 Li py 74 2.281434 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.541993D-02 - MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.547118D-02 + MO Center= 1.5D-01, 5.9D-01, 2.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.833742 1 Li s 10 -8.815707 1 Li s - 102 -7.866006 6 Li s 98 7.528909 6 Li s - 43 4.148579 3 H s 150 -4.011962 8 H s - 11 -1.624127 1 Li px 12 -1.630411 1 Li py - 13 -1.628465 1 Li pz 42 -1.390732 3 H s + 14 10.144739 1 Li s 10 -8.816835 1 Li s + 102 -7.896211 6 Li s 98 7.464100 6 Li s + 43 4.147989 3 H s 150 -4.004768 8 H s + 11 -1.613755 1 Li px 12 -1.616955 1 Li py + 13 -1.618821 1 Li pz 42 -1.393734 3 H s - Vector 52 Occ=0.000000D+00 E= 3.766734D-02 - MO Center= 1.5D-01, -8.4D-01, 1.8D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.771389D-02 + MO Center= 1.5D-01, -8.4D-01, 1.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.700998 1 Li s 102 -5.660787 6 Li s - 73 -3.338161 5 Li s 131 -3.064725 7 Li s - 15 2.551339 1 Li px 17 2.397949 1 Li pz - 98 -2.079523 6 Li s 43 2.060138 3 H s - 100 -2.043594 6 Li py 150 -2.051648 8 H s + 14 12.630899 1 Li s 102 -5.628118 6 Li s + 73 -3.322969 5 Li s 131 -3.043912 7 Li s + 15 2.548065 1 Li px 17 2.393105 1 Li pz + 98 -2.092293 6 Li s 43 2.049337 3 H s + 100 -2.047537 6 Li py 150 -2.041685 8 H s - Vector 53 Occ=0.000000D+00 E= 4.105654D-02 - MO Center= -2.4D-01, -3.6D-01, -3.2D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.113195D-02 + MO Center= -2.4D-01, -3.6D-01, -3.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.751971 7 Li s 73 7.711669 5 Li s - 17 3.214785 1 Li pz 15 -3.075190 1 Li px - 74 -2.544863 5 Li px 134 2.512714 7 Li pz - 11 1.658259 1 Li px 13 -1.638033 1 Li pz - 53 -1.558339 4 H s 101 1.551063 6 Li pz + 73 7.747636 5 Li s 131 -7.780632 7 Li s + 17 3.227851 1 Li pz 15 -3.088322 1 Li px + 74 -2.558579 5 Li px 134 2.524391 7 Li pz + 11 1.659689 1 Li px 13 -1.639282 1 Li pz + 53 -1.573487 4 H s 101 1.548573 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.640543D-02 - MO Center= -4.5D-01, -1.5D+00, -4.5D-01, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 4.645671D-02 + MO Center= -4.5D-01, -1.5D+00, -4.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.211434 5 Li s 131 -4.229798 7 Li s - 13 2.340931 1 Li pz 11 -2.270298 1 Li px - 127 -1.888715 7 Li s 69 1.724313 5 Li s - 53 1.631170 4 H s 76 1.598918 5 Li pz - 33 -1.586802 2 H s 132 -1.576993 7 Li px + 73 4.215865 5 Li s 131 -4.233625 7 Li s + 13 2.341674 1 Li pz 11 -2.270417 1 Li px + 127 -1.907552 7 Li s 69 1.740687 5 Li s + 53 1.607184 4 H s 76 1.604518 5 Li pz + 132 -1.582272 7 Li px 33 -1.562458 2 H s - Vector 55 Occ=0.000000D+00 E= 4.854627D-02 + Vector 55 Occ=0.000000D+00 E= 4.860757D-02 MO Center= -6.2D-01, -5.2D-01, -6.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.624288 6 Li s 14 -16.759407 1 Li s - 98 -7.575767 6 Li s 69 6.383900 5 Li s - 127 6.391306 7 Li s 103 -3.267586 6 Li px - 105 -3.204038 6 Li pz 15 -3.065386 1 Li px - 17 -2.982070 1 Li pz 12 -2.713854 1 Li py + 102 20.689671 6 Li s 14 -16.698631 1 Li s + 98 -7.572945 6 Li s 69 6.393093 5 Li s + 127 6.399528 7 Li s 103 -3.277701 6 Li px + 105 -3.213964 6 Li pz 15 -3.062274 1 Li px + 17 -2.978456 1 Li pz 12 -2.717634 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.276259D-02 - MO Center= 2.2D-01, 1.0D-01, 2.4D-01, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 5.283732D-02 + MO Center= 2.2D-01, 9.7D-02, 2.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.734926 1 Li s 102 -16.893291 6 Li s - 10 -9.547659 1 Li s 127 6.027036 7 Li s - 69 5.922130 5 Li s 43 -3.843702 3 H s - 33 -3.176261 2 H s 53 -3.041692 4 H s - 98 2.861310 6 Li s 103 2.812758 6 Li px + 14 17.876753 1 Li s 102 -16.952027 6 Li s + 10 -9.554603 1 Li s 127 6.022315 7 Li s + 69 5.918305 5 Li s 43 -3.840401 3 H s + 33 -3.171236 2 H s 53 -3.037089 4 H s + 98 2.870296 6 Li s 103 2.823529 6 Li px - Vector 57 Occ=0.000000D+00 E= 6.027112D-02 - MO Center= 2.9D-01, -3.6D-01, -2.8D-01, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 6.035991D-02 + MO Center= 2.5D-01, -9.5D-01, -3.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.796287 5 Li s 53 8.402246 4 H s - 69 -6.178989 5 Li s 131 -5.704500 7 Li s - 14 -3.783771 1 Li s 127 3.447661 7 Li s - 102 -2.460279 6 Li s 74 -2.171500 5 Li px - 71 2.122680 5 Li py 75 -1.994801 5 Li py + 73 10.888138 5 Li s 53 8.925787 4 H s + 69 -5.427634 5 Li s 14 -5.249187 1 Li s + 102 -3.749886 6 Li s 33 2.474848 2 H s + 131 -2.106515 7 Li s 74 -1.942158 5 Li px + 71 1.923919 5 Li py 75 -1.805319 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.045096D-02 - MO Center= -3.1D-01, -1.1D+00, 2.3D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 6.053061D-02 + MO Center= -2.7D-01, -4.6D-01, 2.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.200618 7 Li s 33 8.908053 2 H s - 127 -5.106806 7 Li s 14 -4.966540 1 Li s - 102 -4.276825 6 Li s 53 3.017831 4 H s - 129 1.837279 7 Li py 134 -1.818829 7 Li pz - 98 -1.741224 6 Li s 133 -1.678354 7 Li py + 131 11.689562 7 Li s 33 8.570816 2 H s + 127 -5.966325 7 Li s 73 -5.163112 5 Li s + 14 -3.451599 1 Li s 102 -3.233854 6 Li s + 69 3.210199 5 Li s 134 -2.157997 7 Li pz + 129 2.069343 7 Li py 133 -1.958352 7 Li py - Vector 59 Occ=0.000000D+00 E= 7.071013D-02 - MO Center= -2.5D-01, -4.2D-01, -2.5D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.073723D-02 + MO Center= -2.5D-01, -4.1D-01, -2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.073345 6 Li s 14 -20.168181 1 Li s - 10 -4.267631 1 Li s 103 -3.277660 6 Li px - 105 -3.218894 6 Li pz 15 -2.671093 1 Li px - 17 -2.653649 1 Li pz 98 2.560736 6 Li s - 150 -2.411840 8 H s 43 2.323351 3 H s + 102 23.181397 6 Li s 14 -20.285554 1 Li s + 10 -4.254505 1 Li s 103 -3.293841 6 Li px + 105 -3.235024 6 Li pz 15 -2.687407 1 Li px + 17 -2.670330 1 Li pz 98 2.552621 6 Li s + 150 -2.419820 8 H s 43 2.331692 3 H s - Vector 60 Occ=0.000000D+00 E= 7.935796D-02 + Vector 60 Occ=0.000000D+00 E= 7.941066D-02 MO Center= 1.6D-01, -6.2D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.033883 1 Li s 53 4.851063 4 H s - 33 4.818955 2 H s 98 -4.219858 6 Li s - 131 -4.056019 7 Li s 73 -4.030193 5 Li s - 69 -2.442352 5 Li s 127 -2.406446 7 Li s - 99 1.524790 6 Li px 101 1.511148 6 Li pz + 14 8.973454 1 Li s 53 4.859834 4 H s + 33 4.827358 2 H s 98 -4.221852 6 Li s + 131 -4.059560 7 Li s 73 -4.034430 5 Li s + 69 -2.441217 5 Li s 127 -2.405218 7 Li s + 99 1.522791 6 Li px 101 1.509275 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.096650D-01 - MO Center= -2.4D-01, -2.8D-01, -2.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.096996D-01 + MO Center= -2.4D-01, -2.8D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.951015 1 Li s 69 -1.674983 5 Li s - 127 -1.673382 7 Li s 43 1.531423 3 H s - 102 1.505414 6 Li s 14 -0.874279 1 Li s - 150 -0.810701 8 H s 32 -0.751460 2 H s - 52 -0.747477 4 H s 130 0.749798 7 Li pz + 10 1.949218 1 Li s 69 -1.675924 5 Li s + 127 -1.674437 7 Li s 43 1.532421 3 H s + 102 1.516930 6 Li s 14 -0.891524 1 Li s + 150 -0.811901 8 H s 32 -0.752719 2 H s + 52 -0.748652 4 H s 130 0.750267 7 Li pz - Vector 62 Occ=0.000000D+00 E= 1.177337D-01 + Vector 62 Occ=0.000000D+00 E= 1.177553D-01 MO Center= 1.2D-01, -4.1D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.327023 8 H s 43 -0.789000 3 H s - 127 -0.745795 7 Li s 69 -0.729723 5 Li s - 94 0.693045 6 Li s 123 0.663560 7 Li s - 65 0.656598 5 Li s 6 0.620374 1 Li s - 32 -0.621326 2 H s 52 -0.622205 4 H s + 150 1.326906 8 H s 43 -0.788400 3 H s + 127 -0.749005 7 Li s 69 -0.732919 5 Li s + 94 0.693961 6 Li s 123 0.664036 7 Li s + 65 0.657111 5 Li s 6 0.620161 1 Li s + 32 -0.621174 2 H s 52 -0.622151 4 H s - Vector 63 Occ=0.000000D+00 E= 1.219175D-01 - MO Center= -9.1D-02, -6.6D-03, -9.1D-02, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.219227D-01 + MO Center= -9.0D-02, -6.1D-03, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.837435 4 H s 33 0.823330 2 H s - 84 -0.566769 5 Li dxy 145 0.561208 7 Li dyz - 13 -0.484298 1 Li pz 83 0.469065 5 Li dxx - 11 0.463178 1 Li px 146 -0.463618 7 Li dzz - 141 0.434042 7 Li dxx 88 -0.430626 5 Li dzz + 53 -0.836775 4 H s 33 0.822517 2 H s + 84 -0.566715 5 Li dxy 145 0.560938 7 Li dyz + 13 -0.484423 1 Li pz 83 0.469039 5 Li dxx + 11 0.463139 1 Li px 146 -0.463515 7 Li dzz + 141 0.434257 7 Li dxx 88 -0.430819 5 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.462230D-01 + Vector 64 Occ=0.000000D+00 E= 1.462205D-01 MO Center= 1.3D-01, -1.4D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.054861 2 H s 53 -3.029401 4 H s - 87 0.754621 5 Li dyz 142 -0.755572 7 Li dxy - 97 -0.563159 6 Li pz 95 0.559020 6 Li px - 85 -0.553003 5 Li dxz 143 0.543439 7 Li dxz - 144 -0.536570 7 Li dyy 86 0.531811 5 Li dyy + 33 3.056666 2 H s 53 -3.030700 4 H s + 87 0.754625 5 Li dyz 142 -0.755598 7 Li dxy + 97 -0.563256 6 Li pz 95 0.559230 6 Li px + 85 -0.552974 5 Li dxz 143 0.543358 7 Li dxz + 144 -0.536517 7 Li dyy 86 0.531701 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.540613D-01 + Vector 65 Occ=0.000000D+00 E= 1.540525D-01 MO Center= -2.9D-01, -4.6D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.621678 2 H s 53 -1.597646 4 H s - 84 -0.886631 5 Li dxy 145 0.878291 7 Li dyz - 9 -0.672075 1 Li pz 7 0.662635 1 Li px - 131 -0.628845 7 Li s 73 0.620339 5 Li s - 28 0.467087 1 Li dyz 25 -0.455437 1 Li dxy + 33 1.622498 2 H s 53 -1.598280 4 H s + 84 -0.886674 5 Li dxy 145 0.878395 7 Li dyz + 9 -0.671976 1 Li pz 7 0.662549 1 Li px + 131 -0.638779 7 Li s 73 0.630241 5 Li s + 28 0.467254 1 Li dyz 25 -0.455542 1 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.711308D-01 - MO Center= 2.8D-02, -7.5D-01, 1.4D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.711591D-01 + MO Center= 2.8D-02, -7.5D-01, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.738978 1 Li s 69 -2.392191 5 Li s - 127 -2.400841 7 Li s 33 2.057647 2 H s - 53 2.045689 4 H s 14 1.371039 1 Li s - 12 1.257466 1 Li py 98 1.190532 6 Li s - 100 1.038207 6 Li py 6 -0.833201 1 Li s + 10 2.736019 1 Li s 69 -2.391384 5 Li s + 127 -2.400026 7 Li s 33 2.058438 2 H s + 53 2.046525 4 H s 14 1.382965 1 Li s + 12 1.256941 1 Li py 98 1.189916 6 Li s + 100 1.037543 6 Li py 6 -0.832931 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.913310D-01 + Vector 67 Occ=0.000000D+00 E= 1.913554D-01 MO Center= -1.2D-01, 1.7D-01, -9.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.180932 5 Li s 131 -2.153935 7 Li s - 33 -1.376457 2 H s 53 1.322999 4 H s - 86 -0.786869 5 Li dyy 144 0.790683 7 Li dyy - 123 0.725454 7 Li s 65 -0.713600 5 Li s - 85 -0.711208 5 Li dxz 143 0.707159 7 Li dxz + 73 2.175826 5 Li s 131 -2.148703 7 Li s + 33 -1.368923 2 H s 53 1.315076 4 H s + 86 -0.786798 5 Li dyy 144 0.790677 7 Li dyy + 123 0.724897 7 Li s 65 -0.712963 5 Li s + 85 -0.708040 5 Li dxz 143 0.703946 7 Li dxz - Vector 68 Occ=0.000000D+00 E= 1.978476D-01 + Vector 68 Occ=0.000000D+00 E= 1.978494D-01 MO Center= 3.1D-01, -7.5D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.867940 4 H s 33 2.839477 2 H s - 131 0.999570 7 Li s 73 -0.986497 5 Li s - 143 -0.818545 7 Li dxz 85 0.808008 5 Li dxz - 116 0.727556 6 Li dyz 113 -0.698704 6 Li dxy - 130 -0.608685 7 Li pz 127 0.604163 7 Li s + 53 -2.876259 4 H s 33 2.847441 2 H s + 131 1.000468 7 Li s 73 -0.987395 5 Li s + 143 -0.820974 7 Li dxz 85 0.810358 5 Li dxz + 116 0.728320 6 Li dyz 113 -0.699206 6 Li dxy + 130 -0.610805 7 Li pz 127 0.604161 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.056029D-01 + Vector 69 Occ=0.000000D+00 E= 2.055948D-01 MO Center= -5.8D-01, -1.1D+00, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.349142 4 H s 33 1.248223 2 H s - 131 0.917730 7 Li s 24 0.851443 1 Li dxx - 29 -0.851702 1 Li dzz 73 -0.843382 5 Li s - 28 0.823958 1 Li dyz 25 -0.767266 1 Li dxy - 112 0.464684 6 Li dxx 117 -0.449334 6 Li dzz + 53 -1.350121 4 H s 33 1.248848 2 H s + 131 0.919438 7 Li s 24 0.851346 1 Li dxx + 29 -0.851690 1 Li dzz 73 -0.844652 5 Li s + 28 0.823943 1 Li dyz 25 -0.766805 1 Li dxy + 112 0.465019 6 Li dxx 117 -0.449482 6 Li dzz - Vector 70 Occ=0.000000D+00 E= 2.058095D-01 + Vector 70 Occ=0.000000D+00 E= 2.058165D-01 MO Center= -2.6D-01, -4.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.987970 6 Li s 14 -1.496735 1 Li s - 95 0.832405 6 Li px 10 -0.826971 1 Li s - 97 0.790292 6 Li pz 73 -0.743630 5 Li s - 94 -0.720214 6 Li s 7 0.711909 1 Li px - 9 0.675445 1 Li pz 88 0.673187 5 Li dzz + 102 2.993916 6 Li s 14 -1.502868 1 Li s + 95 0.833562 6 Li px 10 -0.824065 1 Li s + 97 0.791024 6 Li pz 73 -0.744088 5 Li s + 94 -0.721596 6 Li s 7 0.711543 1 Li px + 9 0.674774 1 Li pz 88 0.673298 5 Li dzz - Vector 71 Occ=0.000000D+00 E= 2.107760D-01 - MO Center= -6.5D-03, -1.2D+00, -2.4D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.107963D-01 + MO Center= -7.6D-03, -1.2D+00, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.160935 2 H s 53 2.057254 4 H s - 69 -1.833498 5 Li s 127 -1.842057 7 Li s - 114 1.043514 6 Li dxz 26 0.991212 1 Li dxz - 10 0.852691 1 Li s 71 0.783324 5 Li py - 129 0.778445 7 Li py 27 -0.740672 1 Li dyy + 33 2.174784 2 H s 53 2.071212 4 H s + 69 -1.835912 5 Li s 127 -1.844621 7 Li s + 114 1.044950 6 Li dxz 26 0.990833 1 Li dxz + 10 0.847503 1 Li s 71 0.784104 5 Li py + 129 0.779235 7 Li py 14 0.745018 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.249868D-01 + Vector 72 Occ=0.000000D+00 E= 2.250052D-01 MO Center= 3.2D-01, -8.4D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.452998 2 H s 53 5.418538 4 H s - 98 -4.966672 6 Li s 102 3.856237 6 Li s - 10 -3.797835 1 Li s 14 3.454293 1 Li s - 73 -3.409258 5 Li s 131 -3.389129 7 Li s - 32 2.214765 2 H s 52 2.214909 4 H s + 33 5.453577 2 H s 53 5.419308 4 H s + 98 -4.970574 6 Li s 102 3.866406 6 Li s + 10 -3.802894 1 Li s 14 3.460835 1 Li s + 73 -3.417444 5 Li s 131 -3.397022 7 Li s + 32 2.217274 2 H s 52 2.217378 4 H s - Vector 73 Occ=0.000000D+00 E= 2.311184D-01 - MO Center= -1.2D-01, -7.7D-01, -1.2D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.311109D-01 + MO Center= -1.2D-01, -7.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.147321 1 Li s 14 -3.071363 1 Li s - 33 -1.454262 2 H s 53 -1.460108 4 H s - 73 1.212495 5 Li s 131 1.213146 7 Li s - 52 -1.025432 4 H s 32 -1.011336 2 H s - 142 -0.933716 7 Li dxy 87 -0.922470 5 Li dyz + 10 3.146800 1 Li s 14 -3.078037 1 Li s + 33 -1.454954 2 H s 53 -1.460816 4 H s + 73 1.217693 5 Li s 131 1.218119 7 Li s + 52 -1.024712 4 H s 32 -1.010589 2 H s + 142 -0.933082 7 Li dxy 87 -0.921837 5 Li dyz - Vector 74 Occ=0.000000D+00 E= 2.570562D-01 + Vector 74 Occ=0.000000D+00 E= 2.570631D-01 MO Center= -3.2D-01, -4.7D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.718778 1 Li s 14 1.412825 1 Li s - 127 -1.130054 7 Li s 69 -1.094694 5 Li s - 98 1.047607 6 Li s 65 0.919685 5 Li s - 12 0.913795 1 Li py 123 0.895025 7 Li s - 52 -0.795728 4 H s 32 -0.769082 2 H s + 10 1.720307 1 Li s 14 1.407945 1 Li s + 127 -1.134760 7 Li s 69 -1.099326 5 Li s + 98 1.049344 6 Li s 12 0.914246 1 Li py + 65 0.918131 5 Li s 123 0.893449 7 Li s + 52 -0.794671 4 H s 32 -0.768084 2 H s - Vector 75 Occ=0.000000D+00 E= 2.780778D-01 + Vector 75 Occ=0.000000D+00 E= 2.780810D-01 MO Center= 3.7D-01, -5.5D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.636423 5 Li s 127 -3.562137 7 Li s - 73 -3.274243 5 Li s 131 3.231582 7 Li s - 52 -1.780886 4 H s 32 1.729190 2 H s - 65 1.579392 5 Li s 33 1.563685 2 H s - 53 -1.570806 4 H s 123 -1.559033 7 Li s + 69 3.636738 5 Li s 127 -3.562794 7 Li s + 73 -3.279519 5 Li s 131 3.236475 7 Li s + 52 -1.776223 4 H s 32 1.724932 2 H s + 65 1.576409 5 Li s 33 1.562758 2 H s + 53 -1.569641 4 H s 123 -1.556352 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.824294D-01 - MO Center= 9.7D-02, -8.0D-01, 1.5D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.824345D-01 + MO Center= 9.6D-02, -8.0D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.479094 6 Li s 10 5.181710 1 Li s - 32 -1.469997 2 H s 52 -1.407994 4 H s - 113 1.403935 6 Li dxy 99 1.331988 6 Li px - 116 1.306853 6 Li dyz 101 1.256373 6 Li pz - 11 1.218872 1 Li px 100 -1.213466 6 Li py + 98 -5.478955 6 Li s 10 5.185801 1 Li s + 32 -1.467324 2 H s 52 -1.405548 4 H s + 113 1.403506 6 Li dxy 99 1.332116 6 Li px + 116 1.306309 6 Li dyz 101 1.256395 6 Li pz + 11 1.219592 1 Li px 100 -1.213143 6 Li py - Vector 77 Occ=0.000000D+00 E= 3.000766D-01 + Vector 77 Occ=0.000000D+00 E= 3.000944D-01 MO Center= -2.3D-01, -6.2D-02, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.481426 1 Li s 52 3.469986 4 H s - 32 3.411199 2 H s 127 -3.372514 7 Li s - 69 -3.328168 5 Li s 14 -2.655682 1 Li s - 65 -2.396107 5 Li s 123 -2.390692 7 Li s - 67 1.907118 5 Li py 73 1.885963 5 Li s + 10 3.474494 1 Li s 52 3.473501 4 H s + 32 3.415223 2 H s 127 -3.374082 7 Li s + 69 -3.329291 5 Li s 14 -2.670714 1 Li s + 65 -2.396879 5 Li s 123 -2.392115 7 Li s + 67 1.908243 5 Li py 73 1.893289 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.108859D-01 - MO Center= 7.8D-02, -1.7D-01, 4.7D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.108998D-01 + MO Center= 7.5D-02, -1.8D-01, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.033462 5 Li s 131 -4.951587 7 Li s - 52 2.949650 4 H s 32 -2.905456 2 H s - 65 -2.303802 5 Li s 123 2.270510 7 Li s - 33 -1.877309 2 H s 53 1.870261 4 H s - 67 1.853151 5 Li py 69 -1.838231 5 Li s + 73 5.027673 5 Li s 131 -4.943763 7 Li s + 52 2.936314 4 H s 32 -2.889552 2 H s + 65 -2.298288 5 Li s 123 2.263279 7 Li s + 33 -1.870225 2 H s 53 1.864070 4 H s + 67 1.847302 5 Li py 69 -1.842435 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.149052D-01 - MO Center= -5.9D-01, -7.3D-01, -5.5D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.148948D-01 + MO Center= -5.8D-01, -7.2D-01, -5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.987943 2 H s 52 -2.843195 4 H s - 131 2.653512 7 Li s 73 -2.523257 5 Li s - 33 1.820160 2 H s 53 -1.774943 4 H s - 123 -1.310617 7 Li s 125 1.233759 7 Li py - 24 1.199354 1 Li dxx 29 -1.195423 1 Li dzz + 32 3.006856 2 H s 52 -2.861670 4 H s + 131 2.687680 7 Li s 73 -2.556948 5 Li s + 33 1.834254 2 H s 53 -1.788754 4 H s + 123 -1.326757 7 Li s 125 1.245524 7 Li py + 24 1.200092 1 Li dxx 29 -1.196008 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.301522D-01 - MO Center= -2.4D-02, -9.9D-01, -4.5D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.301326D-01 + MO Center= -2.4D-02, -9.9D-01, -4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.937791 1 Li s 102 -5.590080 6 Li s - 10 -3.255235 1 Li s 98 3.201614 6 Li s - 26 -2.528699 1 Li dxz 114 2.439995 6 Li dxz - 7 -1.721384 1 Li px 9 -1.714677 1 Li pz - 95 -1.719165 6 Li px 97 -1.713803 6 Li pz + 14 6.937536 1 Li s 102 -5.591786 6 Li s + 10 -3.255326 1 Li s 98 3.202335 6 Li s + 26 -2.528875 1 Li dxz 114 2.440364 6 Li dxz + 7 -1.720659 1 Li px 9 -1.714163 1 Li pz + 95 -1.718447 6 Li px 97 -1.713392 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.446906D-01 - MO Center= 5.2D-02, 1.7D+00, 7.3D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.446801D-01 + MO Center= 5.2D-02, 1.7D+00, 7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.576237 6 Li s 131 -3.526195 7 Li s - 73 -3.480989 5 Li s 14 1.952701 1 Li s - 10 1.607552 1 Li s 42 -1.574852 3 H s - 6 1.446559 1 Li s 43 1.353762 3 H s - 149 -1.314871 8 H s 150 0.953990 8 H s + 102 4.576679 6 Li s 131 -3.533569 7 Li s + 73 -3.488287 5 Li s 14 1.967082 1 Li s + 10 1.605452 1 Li s 42 -1.575723 3 H s + 6 1.444682 1 Li s 43 1.355689 3 H s + 149 -1.315647 8 H s 150 0.955153 8 H s - Vector 82 Occ=0.000000D+00 E= 3.507525D-01 - MO Center= 2.0D-02, 1.3D+00, 9.9D-02, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.507575D-01 + MO Center= 1.9D-02, 1.3D+00, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 2.937999 7 Li s 65 2.918476 5 Li s - 69 2.658988 5 Li s 127 2.664574 7 Li s - 14 -2.478256 1 Li s 98 -2.024501 6 Li s - 73 1.942794 5 Li s 131 1.839289 7 Li s - 102 -1.637976 6 Li s 144 -1.403870 7 Li dyy + 123 2.938218 7 Li s 65 2.917869 5 Li s + 69 2.659032 5 Li s 127 2.665026 7 Li s + 14 -2.483328 1 Li s 98 -2.023208 6 Li s + 73 1.951197 5 Li s 131 1.844419 7 Li s + 102 -1.646565 6 Li s 144 -1.405390 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.609640D-01 - MO Center= 3.2D-01, 2.1D-01, 2.3D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.609646D-01 + MO Center= 3.2D-01, 2.1D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.710497 5 Li s 131 -4.682778 7 Li s - 33 2.423871 2 H s 53 -2.403475 4 H s - 32 2.234479 2 H s 52 -2.191356 4 H s - 86 1.707606 5 Li dyy 144 -1.677874 7 Li dyy - 65 -1.564027 5 Li s 123 1.486245 7 Li s + 73 4.710233 5 Li s 131 -4.683007 7 Li s + 33 2.428497 2 H s 53 -2.408345 4 H s + 32 2.235816 2 H s 52 -2.192388 4 H s + 86 1.707968 5 Li dyy 144 -1.677293 7 Li dyy + 65 -1.564326 5 Li s 123 1.484549 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.687569D-01 - MO Center= -6.4D-02, 9.1D-01, 1.3D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.687696D-01 + MO Center= -6.5D-02, 9.1D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.263547 1 Li s 131 -2.526123 7 Li s - 73 -2.324890 5 Li s 32 -1.345445 2 H s - 52 -1.347217 4 H s 69 -1.327989 5 Li s - 127 -1.271230 7 Li s 43 0.920452 3 H s - 68 0.839961 5 Li pz 124 0.842065 7 Li px + 14 4.255266 1 Li s 131 -2.520752 7 Li s + 73 -2.316134 5 Li s 32 -1.345699 2 H s + 52 -1.346614 4 H s 69 -1.326330 5 Li s + 127 -1.268642 7 Li s 43 0.918374 3 H s + 68 0.839260 5 Li pz 124 0.841863 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.843659D-01 - MO Center= -8.6D-02, -4.9D-02, -1.4D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.843918D-01 + MO Center= -8.6D-02, -4.8D-02, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.988792 5 Li s 131 -5.910170 7 Li s - 65 -2.183085 5 Li s 123 2.191507 7 Li s - 127 1.704736 7 Li s 69 -1.674823 5 Li s - 52 1.580632 4 H s 32 -1.531170 2 H s - 75 -1.096829 5 Li py 133 1.078036 7 Li py + 73 5.995946 5 Li s 131 -5.916010 7 Li s + 65 -2.184046 5 Li s 123 2.192603 7 Li s + 127 1.706794 7 Li s 69 -1.676680 5 Li s + 52 1.584213 4 H s 32 -1.533987 2 H s + 75 -1.098540 5 Li py 133 1.079569 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.852402D-01 + Vector 86 Occ=0.000000D+00 E= 3.852362D-01 MO Center= -7.4D-01, -8.9D-01, -7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.586136 1 Li s 102 -11.588859 6 Li s - 6 -1.819689 1 Li s 7 -1.773899 1 Li px - 15 1.765159 1 Li px 9 -1.747074 1 Li pz - 17 1.742778 1 Li pz 10 -1.687165 1 Li s - 103 1.688927 6 Li px 105 1.657075 6 Li pz + 14 13.604654 1 Li s 102 -11.598329 6 Li s + 6 -1.823368 1 Li s 7 -1.774314 1 Li px + 15 1.767395 1 Li px 9 -1.747580 1 Li pz + 17 1.745444 1 Li pz 10 -1.690531 1 Li s + 103 1.690322 6 Li px 105 1.658843 6 Li pz - Vector 87 Occ=0.000000D+00 E= 3.923134D-01 - MO Center= 3.4D-02, -1.1D-01, 4.2D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.923304D-01 + MO Center= 3.4D-02, -1.1D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.051783 2 H s 52 -1.035778 4 H s - 33 -0.801313 2 H s 53 0.785531 4 H s - 65 0.777600 5 Li s 123 -0.777641 7 Li s - 66 0.727760 5 Li px 126 -0.716327 7 Li pz - 124 -0.712398 7 Li px 68 0.696060 5 Li pz + 32 1.048529 2 H s 52 -1.032343 4 H s + 33 -0.802458 2 H s 53 0.786751 4 H s + 65 0.773626 5 Li s 123 -0.773384 7 Li s + 66 0.728198 5 Li px 126 -0.716750 7 Li pz + 124 -0.711724 7 Li px 68 0.695343 5 Li pz - Vector 88 Occ=0.000000D+00 E= 4.038863D-01 - MO Center= 7.1D-01, -1.3D+00, 6.9D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.038687D-01 + MO Center= 7.1D-01, -1.3D+00, 7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.462933 6 Li s 94 -4.073267 6 Li s - 73 -3.868846 5 Li s 131 -3.807342 7 Li s - 6 -3.005070 1 Li s 98 -2.775198 6 Li s - 10 -2.144027 1 Li s 69 2.015983 5 Li s - 127 1.997926 7 Li s 115 1.977796 6 Li dyy + 102 7.484580 6 Li s 94 -4.078703 6 Li s + 73 -3.862909 5 Li s 131 -3.800079 7 Li s + 6 -2.991733 1 Li s 98 -2.780646 6 Li s + 10 -2.132036 1 Li s 69 2.014036 5 Li s + 127 1.995645 7 Li s 115 1.979905 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.056186D-01 + Vector 89 Occ=0.000000D+00 E= 4.056415D-01 MO Center= -2.9D-01, -1.1D+00, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.115900 1 Li s 6 -3.051128 1 Li s - 10 -2.609941 1 Li s 102 -2.609810 6 Li s - 94 1.858998 6 Li s 52 -1.734350 4 H s - 32 -1.708243 2 H s 131 -1.672326 7 Li s - 73 -1.611097 5 Li s 27 1.495689 1 Li dyy + 14 6.116872 1 Li s 6 -3.062676 1 Li s + 10 -2.617384 1 Li s 102 -2.581076 6 Li s + 94 1.844961 6 Li s 52 -1.731211 4 H s + 32 -1.704814 2 H s 131 -1.686654 7 Li s + 73 -1.624850 5 Li s 27 1.502881 1 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.221378D-01 - MO Center= -1.5D-01, -8.7D-01, -8.0D-03, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.221227D-01 + MO Center= -1.5D-01, -8.7D-01, -6.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.807092 1 Li s 32 -2.610951 2 H s - 94 -2.269216 6 Li s 52 -2.046652 4 H s - 73 -1.934998 5 Li s 131 -1.669267 7 Li s - 125 -1.577303 7 Li py 67 -1.501664 5 Li py - 98 -1.438516 6 Li s 144 1.440880 7 Li dyy + 14 2.802345 1 Li s 32 -2.611676 2 H s + 94 -2.271398 6 Li s 52 -2.044606 4 H s + 73 -1.938368 5 Li s 131 -1.670576 7 Li s + 125 -1.577705 7 Li py 67 -1.501621 5 Li py + 98 -1.439800 6 Li s 144 1.441017 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.259139D-01 + Vector 91 Occ=0.000000D+00 E= 4.258909D-01 MO Center= -1.9D-01, -8.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.050399 4 H s 32 4.815133 2 H s - 131 -2.441406 7 Li s 73 2.144158 5 Li s - 97 -2.127962 6 Li pz 95 2.069378 6 Li px - 9 -1.597148 1 Li pz 7 1.582092 1 Li px - 117 1.169279 6 Li dzz 86 0.998357 5 Li dyy + 52 -5.046892 4 H s 32 4.810240 2 H s + 131 -2.449373 7 Li s 73 2.150869 5 Li s + 97 -2.127250 6 Li pz 95 2.068344 6 Li px + 9 -1.597438 1 Li pz 7 1.582382 1 Li px + 117 1.168814 6 Li dzz 86 0.997905 5 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.369054D-01 + Vector 92 Occ=0.000000D+00 E= 4.369088D-01 MO Center= -6.7D-01, -1.2D+00, -6.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.437259 1 Li s 73 -2.029315 5 Li s - 131 -1.968439 7 Li s 52 1.707813 4 H s - 10 -1.644551 1 Li s 8 -1.584081 1 Li py - 32 1.575887 2 H s 127 1.117900 7 Li s - 6 -1.108123 1 Li s 69 1.113120 5 Li s + 14 4.447005 1 Li s 73 -2.034562 5 Li s + 131 -1.973458 7 Li s 52 1.707399 4 H s + 10 -1.645851 1 Li s 8 -1.584014 1 Li py + 32 1.576086 2 H s 127 1.119431 7 Li s + 6 -1.110990 1 Li s 69 1.114563 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.538555D-01 + Vector 93 Occ=0.000000D+00 E= 4.538258D-01 MO Center= 6.3D-01, -9.0D-01, 6.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.697113 6 Li py 26 1.043787 1 Li dxz - 102 -1.048811 6 Li s 92 -1.038812 6 Li py - 73 0.999172 5 Li s 149 0.998887 8 H s - 131 0.977832 7 Li s 14 -0.918824 1 Li s - 42 -0.906511 3 H s 114 -0.899998 6 Li dxz + 96 1.697425 6 Li py 102 -1.058267 6 Li s + 26 1.045814 1 Li dxz 92 -1.038591 6 Li py + 73 1.001526 5 Li s 149 0.995843 8 H s + 131 0.979738 7 Li s 14 -0.913562 1 Li s + 42 -0.903317 3 H s 114 -0.901989 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.734423D-01 - MO Center= 3.5D-04, 4.0D-01, 5.6D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.734865D-01 + MO Center= -2.0D-03, 4.0D-01, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.656067 1 Li dxx 7 -2.632540 1 Li px - 6 2.526110 1 Li s 29 -2.478553 1 Li dzz - 42 -2.413157 3 H s 149 2.384596 8 H s - 9 -2.169244 1 Li pz 95 -2.138746 6 Li px - 112 2.115505 6 Li dxx 117 1.924446 6 Li dzz + 24 -2.658690 1 Li dxx 7 -2.642456 1 Li px + 6 2.524828 1 Li s 29 -2.473088 1 Li dzz + 42 -2.409837 3 H s 149 2.381274 8 H s + 9 -2.156531 1 Li pz 95 -2.145661 6 Li px + 112 2.116208 6 Li dxx 117 1.916662 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.742784D-01 - MO Center= 5.3D-02, -5.9D-01, -1.0D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.742808D-01 + MO Center= 5.5D-02, -5.9D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -2.147194 7 Li py 52 2.119014 4 H s - 67 2.111473 5 Li py 32 -1.919189 2 H s - 9 -1.827046 1 Li pz 65 1.737742 5 Li s - 123 -1.685224 7 Li s 86 -1.651500 5 Li dyy - 144 1.633910 7 Li dyy 146 1.625510 7 Li dzz + 125 -2.147007 7 Li py 52 2.131460 4 H s + 67 2.107615 5 Li py 32 -1.914340 2 H s + 9 -1.841572 1 Li pz 65 1.735040 5 Li s + 123 -1.682023 7 Li s 86 -1.650107 5 Li dyy + 144 1.633145 7 Li dyy 146 1.625855 7 Li dzz - Vector 96 Occ=0.000000D+00 E= 4.909098D-01 + Vector 96 Occ=0.000000D+00 E= 4.909241D-01 MO Center= 7.0D-02, -9.0D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.245518 4 H s 33 4.179569 2 H s - 52 -3.398275 4 H s 32 -3.357367 2 H s - 69 -2.436708 5 Li s 127 -2.398870 7 Li s - 102 2.241612 6 Li s 94 -1.636927 6 Li s - 112 1.586691 6 Li dxx 98 -1.572329 6 Li s + 53 4.243630 4 H s 33 4.178039 2 H s + 52 -3.400081 4 H s 32 -3.359407 2 H s + 69 -2.434215 5 Li s 127 -2.396608 7 Li s + 102 2.241287 6 Li s 94 -1.639483 6 Li s + 112 1.589719 6 Li dxx 98 -1.573540 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.986154D-01 + Vector 97 Occ=0.000000D+00 E= 4.986155D-01 MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.388237 1 Li pz 7 2.340741 1 Li px - 66 1.318465 5 Li px 126 -1.320307 7 Li pz - 97 1.297037 6 Li pz 95 -1.253441 6 Li px - 28 -1.230229 1 Li dyz 25 1.213124 1 Li dxy - 84 -1.016670 5 Li dxy 145 1.011882 7 Li dyz + 9 -2.387630 1 Li pz 7 2.340272 1 Li px + 66 1.317932 5 Li px 126 -1.319679 7 Li pz + 97 1.297606 6 Li pz 95 -1.253936 6 Li px + 28 -1.230119 1 Li dyz 25 1.213045 1 Li dxy + 84 -1.016273 5 Li dxy 145 1.011408 7 Li dyz - Vector 98 Occ=0.000000D+00 E= 5.296746D-01 - MO Center= -9.1D-02, -5.6D-01, -7.3D-02, r^2= 9.4D+00 + Vector 98 Occ=0.000000D+00 E= 5.297463D-01 + MO Center= -9.0D-02, -5.6D-01, -7.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.152345 2 H s 52 -3.092550 4 H s - 33 -2.547475 2 H s 53 2.521983 4 H s - 73 2.288854 5 Li s 131 -2.278601 7 Li s - 123 -1.462277 7 Li s 65 1.435957 5 Li s - 69 -1.160616 5 Li s 127 1.161684 7 Li s + 32 3.157347 2 H s 52 -3.097702 4 H s + 33 -2.544983 2 H s 53 2.519904 4 H s + 73 2.294163 5 Li s 131 -2.283895 7 Li s + 123 -1.464869 7 Li s 65 1.438529 5 Li s + 69 -1.160267 5 Li s 127 1.161051 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.402957D-01 + MO Center= 3.1D-02, 7.1D-01, 2.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.484971 1 Li s 102 -9.501813 6 Li s + 43 -2.920360 3 H s 42 2.891424 3 H s + 149 -2.798664 8 H s 150 2.792673 8 H s + 7 -2.663638 1 Li px 9 -2.621365 1 Li pz + 95 -2.626016 6 Li px 97 -2.603630 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.853953D-01 + MO Center= 1.2D-01, 1.3D-01, 8.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.707662 2 H s 53 2.705890 4 H s + 94 2.444427 6 Li s 102 2.136848 6 Li s + 6 2.068191 1 Li s 98 -1.749465 6 Li s + 112 -1.468402 6 Li dxx 117 -1.443676 6 Li dzz + 95 1.045980 6 Li px 97 0.991431 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.942380D-01 + MO Center= 5.1D-02, 1.4D+00, 9.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.943244 7 Li s 65 1.891254 5 Li s + 73 1.800700 5 Li s 131 -1.742822 7 Li s + 141 1.127577 7 Li dxx 88 -1.120908 5 Li dzz + 68 -1.031343 5 Li pz 124 1.016586 7 Li px + 32 0.998909 2 H s 52 -0.947245 4 H s + + Vector 102 Occ=0.000000D+00 E= 7.250794D-01 + MO Center= -6.7D-02, 2.7D-01, -7.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.803255 1 Li s 6 2.662460 1 Li s + 94 2.416458 6 Li s 73 -2.270706 5 Li s + 131 -2.232531 7 Li s 27 -1.820733 1 Li dyy + 8 -1.794378 1 Li py 102 1.755140 6 Li s + 29 -1.653053 1 Li dzz 24 -1.618894 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.416096D-01 + MO Center= -4.2D-02, -1.0D+00, -4.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.368261 2 H s 52 -3.323765 4 H s + 24 0.777085 1 Li dxx 29 -0.717755 1 Li dzz + 125 0.678681 7 Li py 67 -0.660229 5 Li py + 117 0.604303 6 Li dzz 7 0.579127 1 Li px + 39 -0.580621 2 H pz 57 0.581427 4 H px + + Vector 104 Occ=0.000000D+00 E= 7.770529D-01 + MO Center= 8.5D-02, -9.6D-01, 7.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848290 1 Li px 9 -0.837348 1 Li pz + 112 0.818660 6 Li dxx 24 0.811103 1 Li dxx + 117 -0.807783 6 Li dzz 29 -0.778292 1 Li dzz + 97 0.661695 6 Li pz 37 -0.653568 2 H px + 59 0.645785 4 H pz 95 -0.647910 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.856341D-01 + MO Center= 4.1D-02, -9.2D-01, 3.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.656195 1 Li s 102 -2.890349 6 Li s + 94 2.115309 6 Li s 7 -1.463280 1 Li px + 9 -1.444614 1 Li pz 95 -1.142693 6 Li px + 97 -1.130250 6 Li pz 24 -0.995084 1 Li dxx + 29 -0.992158 1 Li dzz 10 0.826277 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.259627D-01 + MO Center= 9.2D-02, 2.2D+00, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.820136 3 H pz 156 0.813359 8 H pz + 47 0.793866 3 H px 154 -0.786671 8 H px + 9 -0.487220 1 Li pz 7 0.449981 1 Li px + 95 -0.385347 6 Li px 97 0.383859 6 Li pz + 126 -0.371277 7 Li pz 66 0.364589 5 Li px + + Vector 107 Occ=0.000000D+00 E= 8.338161D-01 + MO Center= 1.1D-01, 2.0D+00, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.577552 1 Li s 7 -1.101493 1 Li px + 9 -1.073694 1 Li pz 32 0.960884 2 H s + 52 0.930454 4 H s 102 -0.885683 6 Li s + 73 -0.839568 5 Li s 131 -0.828990 7 Li s + 155 0.796820 8 H py 123 -0.736630 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.457602D-01 + MO Center= 7.5D-02, 2.0D+00, 8.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.628147 6 Li s 32 1.489254 2 H s + 52 1.477550 4 H s 73 1.142120 5 Li s + 131 1.143890 7 Li s 42 1.025710 3 H s + 10 -1.003790 1 Li s 69 0.921763 5 Li s + 127 0.915446 7 Li s 41 -0.872510 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.579494D-01 + MO Center= 6.9D-04, -2.2D-01, 4.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.819710 2 H s 52 2.690776 4 H s + 123 -1.328056 7 Li s 65 -1.242046 5 Li s + 33 -1.091217 2 H s 53 -1.045742 4 H s + 95 1.019216 6 Li px 97 1.002969 6 Li pz + 94 -0.882398 6 Li s 102 0.866794 6 Li s + + Vector 110 Occ=0.000000D+00 E= 8.822271D-01 + MO Center= -1.1D-02, -5.9D-01, 2.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.104197 4 H s 32 3.034156 2 H s + 123 -2.627420 7 Li s 65 2.571096 5 Li s + 125 1.100524 7 Li py 142 1.097996 7 Li dxy + 67 -1.091025 5 Li py 87 -1.094511 5 Li dyz + 53 1.007217 4 H s 33 -0.944756 2 H s + + Vector 111 Occ=0.000000D+00 E= 9.080634D-01 + MO Center= 4.0D-02, -4.9D-01, -4.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.752731 5 Li s 123 2.662362 7 Li s + 52 -1.117974 4 H s 32 -0.995984 2 H s + 83 -0.885945 5 Li dxx 146 -0.856207 7 Li dzz + 88 -0.808815 5 Li dzz 87 -0.796599 5 Li dyz + 141 -0.796464 7 Li dxx 67 -0.747817 5 Li py + + Vector 112 Occ=0.000000D+00 E= 1.131375D+00 + MO Center= -1.1D-01, 2.8D-01, -1.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.835761 7 Li dxy 81 0.826031 5 Li dyz + 78 0.641432 5 Li dxy 139 -0.638078 7 Li dyz + 87 -0.558722 5 Li dyz 142 0.561230 7 Li dxy + 77 -0.450311 5 Li dxx 140 0.448206 7 Li dzz + 33 -0.416768 2 H s 53 0.401788 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.142996D+00 + MO Center= -3.0D-01, 5.4D-03, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.044271 5 Li s 123 -1.040467 7 Li s + 139 0.851742 7 Li dyz 145 -0.851884 7 Li dyz + 84 0.821694 5 Li dxy 78 -0.801932 5 Li dxy + 140 0.710011 7 Li dzz 9 0.706324 1 Li pz + 77 -0.692961 5 Li dxx 7 -0.680758 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.145256D+00 + MO Center= -5.8D-02, 2.1D-01, -9.2D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.214282 6 Li s 78 -0.910752 5 Li dxy + 139 -0.860447 7 Li dyz 136 -0.781021 7 Li dxy + 81 -0.775595 5 Li dyz 65 0.674322 5 Li s + 33 -0.644794 2 H s 102 -0.615311 6 Li s + 53 -0.611615 4 H s 123 0.608843 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.153064D+00 + MO Center= -4.8D-01, -3.7D-01, -5.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.862852 1 Li s 102 -1.102957 6 Li s + 65 -0.812028 5 Li s 33 -0.792803 2 H s + 53 -0.793349 4 H s 123 -0.721397 7 Li s + 73 0.687802 5 Li s 77 0.679151 5 Li dxx + 131 0.653664 7 Li s 140 0.652564 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.164062D+00 + MO Center= -9.1D-01, 2.3D-01, 7.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.976767 2 H s 137 -0.905775 7 Li dxz + 123 -0.754127 7 Li s 53 -0.735082 4 H s + 138 0.685464 7 Li dyy 139 -0.629700 7 Li dyz + 95 0.578971 6 Li px 32 0.563771 2 H s + 141 0.530711 7 Li dxx 82 0.473933 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.164291D+00 + MO Center= 5.9D-01, 2.3D-01, -8.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.076789 5 Li dxz 137 0.721992 7 Li dxz + 53 -0.696567 4 H s 80 -0.577348 5 Li dyy + 85 -0.567681 5 Li dxz 81 -0.561354 5 Li dyz + 78 0.553997 5 Li dxy 65 0.544594 5 Li s + 87 0.476354 5 Li dyz 97 -0.458548 6 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.165791D+00 + MO Center= -1.4D-01, 5.3D-02, -2.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.294079 5 Li s 123 -2.280216 7 Li s + 69 1.251430 5 Li s 79 1.239508 5 Li dxz + 127 -1.229160 7 Li s 137 -1.192963 7 Li dxz + 131 1.094344 7 Li s 73 -1.078332 5 Li s + 85 -0.802698 5 Li dxz 143 0.776479 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.182135D+00 + MO Center= 1.2D-01, -3.2D-01, 5.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.873615 6 Li s 33 -1.614139 2 H s + 53 -1.600639 4 H s 14 -1.478401 1 Li s + 73 1.215995 5 Li s 131 1.175998 7 Li s + 102 -1.065714 6 Li s 123 0.931479 7 Li s + 10 0.910078 1 Li s 65 0.888925 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.195827D+00 + MO Center= -8.2D-01, -9.4D-01, -8.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.381710 2 H s 53 -1.380247 4 H s + 22 -1.062193 1 Li dyz 123 -1.019239 7 Li s + 19 1.005545 1 Li dxy 65 0.956557 5 Li s + 131 0.924973 7 Li s 73 -0.883494 5 Li s + 28 0.807193 1 Li dyz 25 -0.754952 1 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.201207D+00 + MO Center= -4.5D-01, -1.2D+00, -4.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.779057 6 Li s 6 -1.942381 1 Li s + 98 1.660553 6 Li s 27 1.109954 1 Li dyy + 115 -1.113446 6 Li dyy 20 0.963255 1 Li dxz + 26 -0.903880 1 Li dxz 65 -0.808074 5 Li s + 69 -0.806581 5 Li s 127 -0.786320 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.212917D+00 + MO Center= 7.2D-01, -1.1D+00, 7.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.095389 6 Li dyz 107 1.079963 6 Li dxy + 33 0.921065 2 H s 53 -0.918513 4 H s + 116 0.874936 6 Li dyz 113 -0.866980 6 Li dxy + 69 0.726919 5 Li s 127 -0.716453 7 Li s + 73 -0.710677 5 Li s 131 0.712434 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.219287D+00 + MO Center= 8.0D-02, -8.7D-01, 7.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.787250 5 Li s 123 1.790737 7 Li s + 69 1.712389 5 Li s 127 1.707582 7 Li s + 94 1.591980 6 Li s 6 -1.489898 1 Li s + 10 -1.439338 1 Li s 53 -0.929686 4 H s + 33 -0.904316 2 H s 115 -0.907367 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.221078D+00 + MO Center= 9.0D-02, -1.3D+00, 7.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.994302 1 Li s 98 -1.779231 6 Li s + 10 1.723677 1 Li s 114 -1.221737 6 Li dxz + 108 1.214583 6 Li dxz 26 1.166627 1 Li dxz + 20 -1.032157 1 Li dxz 14 -1.022073 1 Li s + 102 1.008434 6 Li s 94 -0.969594 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.232515D+00 + MO Center= -3.6D-01, -7.7D-01, -3.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.540173 7 Li s 65 1.517839 5 Li s + 69 0.811235 5 Li s 127 0.791991 7 Li s + 19 -0.742107 1 Li dxy 22 -0.737181 1 Li dyz + 148 -0.717436 8 H s 53 -0.683163 4 H s + 33 -0.669325 2 H s 41 0.660759 3 H s + + Vector 126 Occ=0.000000D+00 E= 1.245424D+00 + MO Center= 6.8D-01, -1.1D+00, 6.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.599066 6 Li s 123 1.469157 7 Li s + 65 1.454025 5 Li s 112 -1.139448 6 Li dxx + 117 -1.140910 6 Li dzz 115 -1.095132 6 Li dyy + 32 1.062164 2 H s 52 1.054544 4 H s + 107 1.058292 6 Li dxy 110 1.029466 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.292330D+00 + MO Center= 5.3D-01, -8.1D-01, 5.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.986714 5 Li s 123 -2.901111 7 Li s + 83 -1.227822 5 Li dxx 146 1.204923 7 Li dzz + 86 -1.137980 5 Li dyy 88 -1.132172 5 Li dzz + 141 1.111317 7 Li dxx 144 1.105563 7 Li dyy + 110 0.883066 6 Li dyz 107 -0.871294 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.319623D+00 + MO Center= -9.4D-01, -1.2D+00, -9.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.572796 7 Li s 65 -1.408199 5 Li s + 23 -0.803179 1 Li dzz 18 0.767526 1 Li dxx + 19 0.714291 1 Li dxy 22 -0.706203 1 Li dyz + 33 -0.624215 2 H s 53 0.624136 4 H s + 141 -0.607549 7 Li dxx 144 -0.571883 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.321091D+00 + MO Center= -1.3D-01, -9.1D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.630650 5 Li s 123 2.638664 7 Li s + 41 1.585181 3 H s 148 -1.397497 8 H s + 14 1.344111 1 Li s 20 1.269172 1 Li dxz + 10 -1.129933 1 Li s 98 -1.100283 6 Li s + 108 1.034289 6 Li dxz 73 -0.914938 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.326407D+00 + MO Center= 1.2D-01, 2.2D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.073704 8 H s 41 6.011696 3 H s + 47 2.718009 3 H px 154 2.703424 8 H px + 49 2.682598 3 H pz 156 2.669007 8 H pz + 6 -2.303962 1 Li s 102 -1.524114 6 Li s + 42 1.407545 3 H s 14 1.323517 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.372281D+00 + MO Center= 1.9D-01, -9.3D-01, 5.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.038168 7 Li s 65 -1.257842 5 Li s + 141 -0.878085 7 Li dxx 146 -0.879702 7 Li dzz + 138 -0.837472 7 Li dyy 144 -0.764669 7 Li dyy + 106 0.734212 6 Li dxx 111 -0.688229 6 Li dzz + 80 0.597864 5 Li dyy 83 0.545950 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.375286D+00 + MO Center= 2.9D-01, -5.8D-01, -1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.306352 5 Li s 123 2.886758 7 Li s + 6 2.279335 1 Li s 88 -1.446705 5 Li dzz + 83 -1.437126 5 Li dxx 141 -1.255171 7 Li dxx + 146 -1.260500 7 Li dzz 80 -1.105931 5 Li dyy + 86 -1.091044 5 Li dyy 144 -0.928732 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.493405D+00 + MO Center= -4.6D-01, -5.5D-01, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.710000 1 Li s 65 11.067693 5 Li s + 123 11.000313 7 Li s 94 5.705326 6 Li s + 24 -4.826706 1 Li dxx 29 -4.825069 1 Li dzz + 27 -4.748295 1 Li dyy 86 -3.686237 5 Li dyy + 88 -3.649476 5 Li dzz 144 -3.662375 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.533197D+00 + MO Center= -1.4D-01, 4.5D-01, -9.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.443105 7 Li s 65 16.290351 5 Li s + 144 5.448300 7 Li dyy 86 -5.402264 5 Li dyy + 141 5.392164 7 Li dxx 146 5.408682 7 Li dzz + 83 -5.350084 5 Li dxx 88 -5.345027 5 Li dzz + 119 2.817277 7 Li s 61 -2.791026 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.563642D+00 + MO Center= -7.8D-01, -6.2D-01, -8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.364600 1 Li s 65 -11.117758 5 Li s + 123 -10.942273 7 Li s 24 -6.511173 1 Li dxx + 29 -6.508025 1 Li dzz 27 -6.335147 1 Li dyy + 83 3.982894 5 Li dxx 146 3.931728 7 Li dzz + 88 3.858655 5 Li dzz 141 3.791339 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.592139D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 23.171973 6 Li s 112 -7.968754 6 Li dxx + 117 -7.959690 6 Li dzz 115 -7.611701 6 Li dyy + 90 -4.019114 6 Li s 109 -4.023563 6 Li dyy + 6 -3.926741 1 Li s 106 -3.771754 6 Li dxx + 111 -3.774320 6 Li dzz 123 -3.176507 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.247597D+00 + MO Center= 2.0D-01, 2.7D+00, 2.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.767647 1 Li s 73 -1.942667 5 Li s + 131 -1.938883 7 Li s 148 1.945969 8 H s + 149 -1.417955 8 H s 147 -1.234101 8 H s + 41 1.094599 3 H s 42 -1.048534 3 H s + 40 -0.998066 3 H s 65 0.981617 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.299927D+00 + MO Center= 7.3D-02, 2.7D+00, 8.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.925651 3 H s 148 -3.593849 8 H s + 102 3.473948 6 Li s 14 -2.723882 1 Li s + 42 -2.283999 3 H s 149 1.996689 8 H s + 43 1.763344 3 H s 150 -1.556238 8 H s + 40 -1.225606 3 H s 147 0.990706 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.410311D+00 + MO Center= 1.1D-01, -1.2D+00, -7.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.308547 4 H s 32 3.089158 2 H s + 51 2.111776 4 H s 31 -1.947389 2 H s + 53 1.375930 4 H s 50 -1.214921 4 H s + 33 -1.200200 2 H s 30 1.119242 2 H s + 67 -0.541531 5 Li py 125 0.510708 7 Li py + + Vector 140 Occ=0.000000D+00 E= 2.412779D+00 + MO Center= -7.5D-02, -1.1D+00, 9.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.957361 2 H s 52 2.687931 4 H s + 31 -2.103534 2 H s 33 -2.074386 2 H s + 53 -1.971954 4 H s 51 -1.937475 4 H s + 30 1.221088 2 H s 50 1.125966 4 H s + 6 0.954725 1 Li s 94 0.827455 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.200404D+00 + MO Center= 1.3D-01, 2.6D+00, 1.5D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.651534 3 H s 148 0.650036 8 H s + 44 0.527584 3 H px 46 0.520916 3 H pz + 14 0.514662 1 Li s 151 -0.512706 8 H px + 153 -0.505703 8 H pz 42 -0.479730 3 H s + 73 -0.459508 5 Li s 131 -0.458958 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.481394D+00 + MO Center= 1.5D-01, 2.6D+00, 1.7D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.988210 5 Li s 123 -0.975016 7 Li s + 153 0.625193 8 H pz 151 -0.616508 8 H px + 46 0.586731 3 H pz 44 -0.579226 3 H px + 156 -0.343980 8 H pz 88 -0.339012 5 Li dzz + 154 0.339248 8 H px 141 0.331092 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.542392D+00 + MO Center= 1.6D-01, 2.6D+00, 1.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.600380 5 Li s 123 1.605172 7 Li s + 6 -0.907193 1 Li s 152 0.894504 8 H py + 45 0.803109 3 H py 88 -0.705679 5 Li dzz + 141 -0.700414 7 Li dxx 146 -0.695931 7 Li dzz + 83 -0.689079 5 Li dxx 86 -0.595870 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.768838D+00 + MO Center= 1.5D-02, -1.1D+00, 1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.314972 2 H s 52 -1.308103 4 H s + 35 -0.671590 2 H py 55 0.662297 4 H py + 65 0.646993 5 Li s 123 -0.641013 7 Li s + 38 0.494102 2 H py 58 -0.488151 4 H py + 56 0.465030 4 H pz 34 -0.458076 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.796602D+00 + MO Center= 5.4D-02, 3.9D-01, 4.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.239999 6 Li s 52 -0.721405 4 H s + 10 0.714293 1 Li s 32 -0.717112 2 H s + 45 -0.639690 3 H py 102 -0.623761 6 Li s + 65 0.519119 5 Li s 123 0.517061 7 Li s + 152 0.512818 8 H py 55 0.480959 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.798257D+00 + MO Center= 1.2D-01, 2.6D+00, 1.3D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.658135 3 H pz 44 0.651290 3 H px + 153 0.623032 8 H pz 151 -0.616205 8 H px + 49 0.488878 3 H pz 47 -0.483235 3 H px + 156 -0.467297 8 H pz 154 0.462631 8 H px + 52 0.145464 4 H s 32 -0.117963 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.818849D+00 + MO Center= 9.7D-02, 1.0D+00, 8.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.909416 5 Li s 123 0.900059 7 Li s + 52 -0.744578 4 H s 32 -0.736002 2 H s + 102 -0.708254 6 Li s 45 0.704195 3 H py + 152 -0.681072 8 H py 48 -0.545872 3 H py + 155 0.518754 8 H py 55 0.496973 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.833757D+00 + MO Center= 5.2D-03, -1.1D+00, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.332026 1 Li s 6 -1.123985 1 Li s + 123 -0.906963 7 Li s 65 -0.902379 5 Li s + 102 -0.869560 6 Li s 32 0.809976 2 H s + 52 0.810528 4 H s 54 0.698586 4 H px + 36 0.668972 2 H pz 7 -0.646324 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.853849D+00 + MO Center= -1.1D-02, -1.1D+00, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.825346 2 H pz 54 -0.810914 4 H px + 39 -0.630714 2 H pz 57 0.619366 4 H px + 9 -0.416547 1 Li pz 7 0.392187 1 Li px + 34 0.335446 2 H px 56 -0.300604 4 H pz + 29 -0.264859 1 Li dzz 24 0.259821 1 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.918700D+00 + MO Center= 2.3D-02, -1.2D+00, -2.5D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.714712 4 H pz 34 0.710856 2 H px + 59 0.601847 4 H pz 37 -0.598058 2 H px + 55 0.585884 4 H py 35 -0.576363 2 H py + 58 -0.527531 4 H py 38 0.518562 2 H py + 65 0.464145 5 Li s 123 -0.450026 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.972562D+00 + MO Center= 3.8D-02, -1.2D+00, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.112431 6 Li s 6 0.695106 1 Li s + 56 0.655104 4 H pz 34 0.648392 2 H px + 59 -0.595813 4 H pz 37 -0.589554 2 H px + 36 -0.538040 2 H pz 54 -0.518925 4 H px + 39 0.488427 2 H pz 57 0.471418 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.323594D+00 + MO Center= -3.5D-01, 3.8D-01, 1.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.584678 7 Li s 65 -3.174389 5 Li s + 118 -1.222747 7 Li s 60 1.074554 5 Li s + 119 0.952195 7 Li s 141 -0.929632 7 Li dxx + 144 -0.924691 7 Li dyy 146 -0.928223 7 Li dzz + 61 -0.833429 5 Li s 73 -0.826302 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.328157D+00 + MO Center= 1.5D-01, 2.6D-01, -3.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.310192 5 Li s 123 2.871320 7 Li s + 60 -1.187878 5 Li s 118 -1.038651 7 Li s + 94 0.997537 6 Li s 61 0.950063 5 Li s + 6 -0.850506 1 Li s 86 -0.832447 5 Li dyy + 119 0.833888 7 Li s 88 -0.826248 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.350908D+00 + MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.706821 1 Li s 94 -2.904793 6 Li s + 1 -1.266792 1 Li s 2 0.985399 1 Li s + 27 -0.969413 1 Li dyy 24 -0.951959 1 Li dxx + 29 -0.953411 1 Li dzz 89 0.907012 6 Li s + 14 0.838512 1 Li s 18 -0.831751 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.394367D+00 + MO Center= 2.7D-01, -1.5D+00, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.510074 6 Li s 6 2.542810 1 Li s + 89 -1.256095 6 Li s 90 1.002102 6 Li s + 1 -0.958595 1 Li s 112 -0.946207 6 Li dxx + 117 -0.946304 6 Li dzz 115 -0.907781 6 Li dyy + 106 -0.827566 6 Li dxx 111 -0.827015 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.580310D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.588061 3 H s 148 -1.588717 8 H s + 102 -1.026578 6 Li s 14 0.989459 1 Li s + 47 0.965570 3 H px 154 0.965915 8 H px + 49 0.952692 3 H pz 156 0.953098 8 H pz + 44 -0.835833 3 H px 151 -0.837827 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.785426D+00 + Vector 1 Occ=1.000000D+00 E=-1.785440D+00 MO Center= -2.0D+00, 3.8D-01, 1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586935 7 Li s 119 0.437438 7 Li s + 118 0.586936 7 Li s 119 0.437437 7 Li s + 123 0.076111 7 Li s 144 -0.032842 7 Li dyy + 146 -0.032508 7 Li dzz 141 -0.032270 7 Li dxx + 73 0.031824 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.784959D+00 + Vector 2 Occ=1.000000D+00 E=-1.784962D+00 MO Center= 1.7D+00, 3.9D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586928 5 Li s 61 0.437432 5 Li s + 60 0.586929 5 Li s 61 0.437431 5 Li s + 65 0.076104 5 Li s 86 -0.032896 5 Li dyy + 83 -0.032483 5 Li dxx 88 -0.032316 5 Li dzz + 131 0.031822 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762460D+00 + Vector 3 Occ=1.000000D+00 E=-1.762436D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587010 6 Li s 90 0.434861 6 Li s + 89 0.587010 6 Li s 90 0.434862 6 Li s + 94 0.099103 6 Li s 112 -0.041445 6 Li dxx + 117 -0.041413 6 Li dzz 115 -0.039846 6 Li dyy + 102 -0.030092 6 Li s 98 0.026927 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758333D+00 + Vector 4 Occ=1.000000D+00 E=-1.758318D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587177 1 Li s 2 0.434185 1 Li s + 1 0.587177 1 Li s 2 0.434187 1 Li s + 6 0.101662 1 Li s 24 -0.043637 1 Li dxx + 29 -0.043615 1 Li dzz 27 -0.041890 1 Li dyy + 10 0.029304 1 Li s 14 -0.026812 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.955862D-01 + Vector 5 Occ=1.000000D+00 E=-3.956365D-01 MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246591 3 H s 148 0.243528 8 H s - 149 0.201812 8 H s 42 0.190510 3 H s - 40 0.181381 3 H s 147 0.181069 8 H s + 41 0.246586 3 H s 148 0.243525 8 H s + 149 0.201764 8 H s 42 0.190485 3 H s + 40 0.181401 3 H s 147 0.181090 8 H s + 14 -0.114219 1 Li s 73 0.094175 5 Li s + 131 0.093753 7 Li s 102 -0.066463 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.870409D-01 - MO Center= 1.6D-02, -1.1D+00, 1.7D-02, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.870442D-01 + MO Center= 1.6D-02, -1.1D+00, 1.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.276800 2 H s 52 0.274676 4 H s - 94 0.180314 6 Li s 6 0.172779 1 Li s - 31 0.172583 2 H s 51 0.171621 4 H s + 32 0.276883 2 H s 52 0.274690 4 H s + 94 0.180251 6 Li s 6 0.172768 1 Li s + 31 0.172615 2 H s 51 0.171608 4 H s + 65 0.133746 5 Li s 123 0.133965 7 Li s + 33 -0.127179 2 H s 53 -0.127059 4 H s - Vector 7 Occ=1.000000D+00 E=-2.545043D-01 - MO Center= 3.3D-02, -1.1D+00, 1.5D-02, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.544782D-01 + MO Center= 3.3D-02, -1.1D+00, 1.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312923 2 H s 52 -0.313574 4 H s - 31 0.194818 2 H s 51 -0.195601 4 H s - 65 -0.160120 5 Li s 123 0.159487 7 Li s + 32 0.312979 2 H s 52 -0.313687 4 H s + 31 0.194804 2 H s 51 -0.195624 4 H s + 65 -0.160115 5 Li s 123 0.159461 7 Li s + 30 0.127462 2 H s 50 -0.128047 4 H s + 61 0.064645 5 Li s 119 -0.064324 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.609038D-01 + Vector 8 Occ=0.000000D+00 E=-1.609054D-01 MO Center= -1.6D+00, 1.1D+00, 1.5D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.562775 7 Li s 123 0.469006 7 Li s - 65 0.227650 5 Li s 69 0.227498 5 Li s - 125 0.167443 7 Li py 124 -0.154220 7 Li px + 127 0.564545 7 Li s 123 0.470378 7 Li s + 65 0.224706 5 Li s 69 0.223462 5 Li s + 125 0.168104 7 Li py 124 -0.154686 7 Li px + 126 0.145297 7 Li pz 119 -0.132499 7 Li s + 131 0.115012 7 Li s 98 -0.110153 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.604340D-01 - MO Center= 1.5D+00, 1.3D+00, -1.6D+00, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.604314D-01 + MO Center= 1.5D+00, 1.3D+00, -1.7D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.608683 5 Li s 65 0.458150 5 Li s - 127 -0.321858 7 Li s 73 0.261535 5 Li s - 131 -0.245614 7 Li s 123 -0.206904 7 Li s - 67 0.188043 5 Li py 68 -0.160314 5 Li pz + 69 0.609890 5 Li s 65 0.459629 5 Li s + 127 -0.318120 7 Li s 73 0.263104 5 Li s + 131 -0.245833 7 Li s 123 -0.203923 7 Li s + 67 0.188445 5 Li py 68 -0.160702 5 Li pz + 66 0.141638 5 Li px 61 -0.130854 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.423212D-01 + Vector 10 Occ=0.000000D+00 E=-1.423120D-01 MO Center= 6.9D-01, -9.9D-01, 6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.593287 6 Li s 102 0.596110 6 Li s - 14 -0.445719 1 Li s 43 -0.316868 3 H s - 150 0.296004 8 H s 94 0.282581 6 Li s - 6 -0.233668 1 Li s 10 -0.224533 1 Li s - 33 -0.155577 2 H s 53 -0.155706 4 H s + 102 0.599300 6 Li s 98 0.592510 6 Li s + 14 -0.447663 1 Li s 43 -0.317018 3 H s + 150 0.296128 8 H s 94 0.282668 6 Li s + 6 -0.233594 1 Li s 10 -0.224303 1 Li s + 33 -0.155491 2 H s 53 -0.155623 4 H s - Vector 11 Occ=0.000000D+00 E=-1.318920D-01 + Vector 11 Occ=0.000000D+00 E=-1.318932D-01 MO Center= -4.6D-01, -2.5D+00, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.510803 6 Li s 10 0.484752 1 Li s - 33 -0.458231 2 H s 53 -0.456654 4 H s - 14 0.433124 1 Li s 6 0.254087 1 Li s - 73 -0.238861 5 Li s 131 -0.236039 7 Li s - 102 0.175049 6 Li s 12 -0.158946 1 Li py + 98 0.510146 6 Li s 10 0.484098 1 Li s + 33 -0.458484 2 H s 53 -0.456870 4 H s + 14 0.435764 1 Li s 6 0.254239 1 Li s + 73 -0.242055 5 Li s 131 -0.239173 7 Li s + 102 0.178262 6 Li s 12 -0.159364 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.077912D-01 + Vector 12 Occ=0.000000D+00 E=-1.077725D-01 MO Center= 3.1D-01, -6.9D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.701190 3 H s 14 0.552963 1 Li s - 150 -0.552260 8 H s 100 -0.417685 6 Li py - 102 -0.391612 6 Li s 10 -0.351996 1 Li s - 128 -0.220603 7 Li px 72 -0.202110 5 Li pz - 129 -0.150722 7 Li py + 43 0.703035 3 H s 14 0.554711 1 Li s + 150 -0.554212 8 H s 100 -0.418861 6 Li py + 102 -0.389505 6 Li s 10 -0.353620 1 Li s + 128 -0.221271 7 Li px 72 -0.202248 5 Li pz + 129 -0.151089 7 Li py 70 0.149362 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.068365D-01 - MO Center= -1.2D-02, 4.8D-02, 1.2D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.068242D-01 + MO Center= -1.4D-02, 4.8D-02, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.428527 7 Li px 72 0.417692 5 Li pz - 73 0.359658 5 Li s 131 -0.340660 7 Li s - 33 0.293563 2 H s 53 -0.280065 4 H s - 130 -0.255833 7 Li pz 127 -0.242737 7 Li s - 69 0.236232 5 Li s 70 0.226171 5 Li px + 128 -0.428752 7 Li px 72 0.417696 5 Li pz + 73 0.360137 5 Li s 131 -0.340523 7 Li s + 33 0.293650 2 H s 53 -0.279524 4 H s + 130 -0.256692 7 Li pz 127 -0.242610 7 Li s + 69 0.235809 5 Li s 70 0.225941 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.059835D-01 - MO Center= -8.0D-02, 1.3D-01, -2.2D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.059731D-01 + MO Center= -7.9D-02, 1.3D-01, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.180487 8 H s 43 1.120082 3 H s - 10 -0.839120 1 Li s 98 0.829347 6 Li s - 102 -0.324574 6 Li s 70 -0.297385 5 Li px - 130 -0.272804 7 Li pz 53 0.229171 4 H s - 33 0.198044 2 H s 12 0.195577 1 Li py + 150 -1.180026 8 H s 43 1.119410 3 H s + 10 -0.839176 1 Li s 98 0.828778 6 Li s + 102 -0.325030 6 Li s 70 -0.298245 5 Li px + 130 -0.273025 7 Li pz 53 0.230263 4 H s + 33 0.198327 2 H s 12 0.196394 1 Li py - Vector 15 Occ=0.000000D+00 E=-9.730690D-02 - MO Center= 2.5D-02, -6.4D-01, 6.4D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.729460D-02 + MO Center= 2.4D-02, -6.3D-01, 6.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.527324 7 Li py 71 -0.512597 5 Li py - 33 0.495677 2 H s 53 -0.486491 4 H s - 70 0.329741 5 Li px 130 -0.330043 7 Li pz - 72 -0.323637 5 Li pz 128 0.316664 7 Li px - 73 0.282202 5 Li s 131 -0.281151 7 Li s + 129 0.528503 7 Li py 71 -0.513467 5 Li py + 33 0.497605 2 H s 53 -0.488226 4 H s + 70 0.330174 5 Li px 130 -0.330426 7 Li pz + 72 -0.324087 5 Li pz 128 0.317215 7 Li px + 73 0.303818 5 Li s 131 -0.302457 7 Li s - Vector 16 Occ=0.000000D+00 E=-9.240066D-02 - MO Center= 3.4D-02, 5.4D-01, -2.7D-02, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.238545D-02 + MO Center= 3.4D-02, 5.3D-01, -2.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.950635 1 Li s 131 -0.648235 7 Li s - 73 -0.642344 5 Li s 71 -0.557523 5 Li py - 129 -0.549582 7 Li py 127 0.499218 7 Li s - 69 0.488768 5 Li s 150 -0.446467 8 H s - 53 -0.401083 4 H s 33 -0.395674 2 H s + 14 0.942965 1 Li s 131 -0.647558 7 Li s + 73 -0.640395 5 Li s 71 -0.559046 5 Li py + 129 -0.550845 7 Li py 127 0.498227 7 Li s + 69 0.487454 5 Li s 150 -0.446963 8 H s + 53 -0.401715 4 H s 33 -0.396109 2 H s - Vector 17 Occ=0.000000D+00 E=-7.871625D-02 + Vector 17 Occ=0.000000D+00 E=-7.865348D-02 MO Center= 1.9D-01, 2.2D+00, 2.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.406764 1 Li s 73 -3.994640 5 Li s - 131 -4.012230 7 Li s 102 1.578628 6 Li s - 10 0.798105 1 Li s 134 0.698806 7 Li pz - 74 0.682281 5 Li px 16 0.638217 1 Li py - 76 -0.626768 5 Li pz 132 -0.622397 7 Li px + 14 5.384138 1 Li s 131 -3.993867 7 Li s + 73 -3.973565 5 Li s 102 1.563149 6 Li s + 10 0.796078 1 Li s 134 0.697629 7 Li pz + 74 0.680744 5 Li px 16 0.633177 1 Li py + 76 -0.625259 5 Li pz 132 -0.621466 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.146200D-02 - MO Center= 7.5D-02, -8.7D-01, 6.5D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.141631D-02 + MO Center= 7.4D-02, -8.6D-01, 6.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.033127 5 Li s 131 -1.984079 7 Li s - 33 0.690536 2 H s 53 -0.685244 4 H s - 76 0.575772 5 Li pz 132 -0.555932 7 Li px - 101 -0.527986 6 Li pz 99 0.525230 6 Li px - 134 0.527020 7 Li pz 74 -0.521787 5 Li px + 73 2.096569 5 Li s 131 -2.046957 7 Li s + 33 0.699761 2 H s 53 -0.694116 4 H s + 76 0.580322 5 Li pz 132 -0.560531 7 Li px + 101 -0.532149 6 Li pz 99 0.529386 6 Li px + 134 0.530805 7 Li pz 74 -0.525702 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.897033D-02 - MO Center= 1.8D-01, 1.0D+00, 1.9D-01, r^2= 2.4D+01 + Vector 19 Occ=0.000000D+00 E=-6.892502D-02 + MO Center= 1.8D-01, 1.0D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.542196 6 Li s 14 -4.376730 1 Li s - 150 2.975796 8 H s 43 -2.680626 3 H s - 98 1.424953 6 Li s 104 0.939300 6 Li py - 128 -0.805927 7 Li px 72 -0.786693 5 Li pz - 10 -0.759307 1 Li s 16 -0.729451 1 Li py + 102 5.489102 6 Li s 14 -4.330754 1 Li s + 150 2.988109 8 H s 43 -2.695330 3 H s + 98 1.428051 6 Li s 104 0.919377 6 Li py + 128 -0.805699 7 Li px 72 -0.786400 5 Li pz + 10 -0.759158 1 Li s 16 -0.715942 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.371073D-02 - MO Center= 3.0D-01, -3.0D+00, 2.7D-01, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.352692D-02 + MO Center= 3.1D-01, -2.9D+00, 2.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.009983 6 Li s 73 -2.045083 5 Li s - 131 -2.025282 7 Li s 33 -1.511574 2 H s - 53 -1.504960 4 H s 43 -0.852420 3 H s - 103 -0.775256 6 Li px 105 -0.767661 6 Li pz - 10 -0.698732 1 Li s 127 0.634164 7 Li s + 102 5.285844 6 Li s 73 -2.270127 5 Li s + 131 -2.248870 7 Li s 33 -1.539993 2 H s + 53 -1.533063 4 H s 43 -0.867745 3 H s + 103 -0.814528 6 Li px 105 -0.806112 6 Li pz + 10 -0.695303 1 Li s 127 0.655533 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.216961D-02 - MO Center= -2.3D-01, -1.1D+00, -2.3D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.203153D-02 + MO Center= -2.7D-01, -1.1D+00, -2.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.408224 6 Li s 14 -3.344552 1 Li s - 43 -1.505645 3 H s 150 1.386730 8 H s - 73 -1.192749 5 Li s 131 -1.163053 7 Li s - 15 -0.824257 1 Li px 17 -0.798287 1 Li pz - 100 -0.784354 6 Li py 12 0.769946 1 Li py + 102 5.478474 6 Li s 14 -3.677674 1 Li s + 43 -1.500144 3 H s 150 1.392599 8 H s + 73 -1.072060 5 Li s 131 -1.040857 7 Li s + 15 -0.872163 1 Li px 17 -0.845533 1 Li pz + 100 -0.803765 6 Li py 12 0.785165 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.007848D-02 - MO Center= 1.0D+00, 7.1D-01, 1.0D+00, r^2= 4.3D+01 + Vector 22 Occ=0.000000D+00 E=-5.989365D-02 + MO Center= 1.0D+00, 5.7D-01, 1.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.016235 5 Li s 131 -1.992990 7 Li s - 103 -1.127874 6 Li px 105 1.128412 6 Li pz - 101 0.942471 6 Li pz 99 -0.935136 6 Li px - 76 0.695636 5 Li pz 132 -0.690629 7 Li px - 17 -0.625567 1 Li pz 15 0.594552 1 Li px + 73 2.253432 5 Li s 131 -2.235735 7 Li s + 103 -1.158182 6 Li px 105 1.158306 6 Li pz + 101 0.977359 6 Li pz 99 -0.969412 6 Li px + 76 0.760197 5 Li pz 132 -0.756052 7 Li px + 13 -0.606237 1 Li pz 17 -0.607827 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.603412D-02 - MO Center= -1.0D+00, 3.5D-01, 2.5D-01, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-5.580633D-02 + MO Center= 2.2D-01, 5.7D-02, 1.4D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.895808 1 Li s 73 -1.862888 5 Li s - 15 1.513111 1 Li px 131 -1.283479 7 Li s - 105 1.181254 6 Li pz 11 1.094047 1 Li px - 132 -0.936570 7 Li px 150 -0.824874 8 H s - 10 0.816398 1 Li s 128 -0.772115 7 Li px + 14 6.759823 1 Li s 73 -3.186299 5 Li s + 131 -2.386027 7 Li s 150 -1.592554 8 H s + 10 1.561823 1 Li s 15 1.564398 1 Li px + 43 1.316584 3 H s 105 1.106454 6 Li pz + 11 1.091540 1 Li px 104 0.890101 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.596918D-02 - MO Center= 1.5D+00, -8.2D-03, 4.1D-01, r^2= 4.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.574725D-02 + MO Center= 2.6D-01, 3.9D-01, -7.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.644905 1 Li s 131 -3.156397 7 Li s - 73 -2.863565 5 Li s 150 -1.648799 8 H s - 17 1.619903 1 Li pz 10 1.598234 1 Li s - 43 1.362483 3 H s 102 -1.287396 6 Li s - 103 1.217967 6 Li px 13 1.056033 1 Li pz + 14 3.973451 1 Li s 131 -2.277793 7 Li s + 17 1.517509 1 Li pz 13 1.118251 1 Li pz + 103 1.079520 6 Li px 150 -0.952518 8 H s + 73 -0.930234 5 Li s 10 0.917342 1 Li s + 43 0.796015 3 H s 76 -0.798635 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.342259D-02 - MO Center= -8.3D-01, 1.4D+00, -9.6D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.290919D-02 + MO Center= -8.2D-01, 1.3D+00, -9.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.399295 1 Li s 102 4.355611 6 Li s - 131 -4.066604 7 Li s 73 -4.031432 5 Li s - 98 1.249236 6 Li s 134 1.170031 7 Li pz - 74 1.146672 5 Li px 76 -1.091953 5 Li pz - 132 -1.071668 7 Li px 16 0.930305 1 Li py + 14 4.522009 1 Li s 102 3.897822 6 Li s + 131 -3.904764 7 Li s 73 -3.851115 5 Li s + 98 1.276497 6 Li s 134 1.132216 7 Li pz + 74 1.107408 5 Li px 76 -1.044446 5 Li pz + 132 -1.029292 7 Li px 10 0.935498 1 Li s - Vector 26 Occ=0.000000D+00 E=-4.626638D-02 - MO Center= -7.1D-01, -1.3D-01, -7.2D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.598859D-02 + MO Center= -7.0D-01, -1.3D-01, -7.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.057449 7 Li s 132 0.889907 7 Li px - 76 -0.845359 5 Li pz 73 -0.800499 5 Li s - 17 -0.528570 1 Li pz 15 0.470874 1 Li px - 74 -0.392387 5 Li px 134 0.343807 7 Li pz - 105 0.308621 6 Li pz 103 -0.239816 6 Li px + 132 -0.832322 7 Li px 131 -0.812476 7 Li s + 76 0.803233 5 Li pz 73 0.672680 5 Li s + 17 0.503055 1 Li pz 15 -0.471167 1 Li px + 74 0.411025 5 Li px 134 -0.385591 7 Li pz + 105 -0.321125 6 Li pz 103 0.284341 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.581851D-02 - MO Center= 6.3D-01, -3.2D+00, 6.3D-01, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.512876D-02 + MO Center= 5.5D-01, -3.0D+00, 5.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.988920 1 Li s 73 -3.942967 5 Li s - 131 -3.854007 7 Li s 102 3.765353 6 Li s - 33 -1.483543 2 H s 53 -1.471872 4 H s - 16 1.395299 1 Li py 103 -1.353766 6 Li px - 105 -1.326132 6 Li pz 104 1.302105 6 Li py + 14 3.489221 1 Li s 73 -3.186814 5 Li s + 131 -3.134034 7 Li s 102 2.737359 6 Li s + 33 -1.510361 2 H s 53 -1.500126 4 H s + 98 1.390928 6 Li s 16 1.219321 1 Li py + 103 -1.211232 6 Li px 105 -1.190970 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.445488D-02 - MO Center= -8.4D-01, -4.7D-01, -8.2D-01, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.391333D-02 + MO Center= -7.5D-01, -5.7D-01, -7.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.181591 6 Li s 73 -9.149578 5 Li s - 131 -9.033786 7 Li s 14 6.584965 1 Li s - 104 2.540836 6 Li py 16 2.379101 1 Li py - 76 -1.335097 5 Li pz 132 -1.301103 7 Li px - 103 -1.140780 6 Li px 98 1.113978 6 Li s + 102 12.363002 6 Li s 73 -9.473274 5 Li s + 131 -9.374009 7 Li s 14 7.060689 1 Li s + 104 2.587738 6 Li py 16 2.456923 1 Li py + 76 -1.372357 5 Li pz 132 -1.340899 7 Li px + 98 1.231803 6 Li s 103 -1.199814 6 Li px - Vector 29 Occ=0.000000D+00 E=-4.041213D-02 - MO Center= -1.2D+00, -1.7D+00, -1.2D+00, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.963691D-02 + MO Center= -1.1D+00, -1.7D+00, -1.1D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.002556 6 Li s 73 -2.956694 5 Li s - 131 -2.823729 7 Li s 14 1.793726 1 Li s - 16 1.223224 1 Li py 76 -1.164078 5 Li pz - 98 1.157829 6 Li s 132 -1.139193 7 Li px - 15 1.063392 1 Li px 17 1.032405 1 Li pz + 102 4.646504 6 Li s 73 -2.867533 5 Li s + 131 -2.851520 7 Li s 132 -1.174930 7 Li px + 98 1.161205 6 Li s 16 1.148269 1 Li py + 76 -1.153529 5 Li pz 14 1.085750 1 Li s + 15 0.940413 1 Li px 17 0.907522 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.025459D-02 - MO Center= 1.9D-01, -1.5D+00, 2.2D-01, r^2= 7.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.959580D-02 + MO Center= 1.7D-01, -1.4D+00, 2.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.208704 5 Li s 131 -4.016959 7 Li s - 76 1.398634 5 Li pz 132 -1.357593 7 Li px - 74 -1.344069 5 Li px 134 1.310765 7 Li pz - 133 -0.895264 7 Li py 75 0.832689 5 Li py - 33 0.812515 2 H s 53 -0.807273 4 H s + 73 3.124183 5 Li s 131 -2.885657 7 Li s + 76 1.260023 5 Li pz 132 -1.187801 7 Li px + 74 -1.150685 5 Li px 134 1.132947 7 Li pz + 133 -1.072019 7 Li py 75 1.001843 5 Li py + 33 0.752146 2 H s 53 -0.736430 4 H s - Vector 31 Occ=0.000000D+00 E=-3.794001D-02 - MO Center= 2.5D-01, -4.8D-02, 1.6D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.720126D-02 + MO Center= 2.5D-01, -2.0D-02, 1.8D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.886686 1 Li s 73 -16.306223 5 Li s - 131 -16.311100 7 Li s 102 14.170239 6 Li s - 75 3.373209 5 Li py 133 3.328784 7 Li py - 134 2.579531 7 Li pz 74 2.510562 5 Li px - 76 -2.187858 5 Li pz 132 -2.183406 7 Li px + 14 18.712269 1 Li s 73 -15.891869 5 Li s + 131 -15.883705 7 Li s 102 13.499559 6 Li s + 75 3.313438 5 Li py 133 3.271736 7 Li py + 134 2.536428 7 Li pz 74 2.472912 5 Li px + 76 -2.102302 5 Li pz 132 -2.093570 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.577685D-02 - MO Center= -1.4D-01, -1.5D+00, -1.5D-01, r^2= 5.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.545857D-02 + MO Center= -1.4D-01, -1.5D+00, -1.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.581292 5 Li s 131 -19.570290 7 Li s - 69 4.217140 5 Li s 127 -4.231363 7 Li s - 17 3.999004 1 Li pz 15 -3.968541 1 Li px - 75 -3.413757 5 Li py 133 3.390198 7 Li py - 103 -2.978534 6 Li px 105 2.981287 6 Li pz + 73 18.856298 5 Li s 131 -18.849619 7 Li s + 69 4.362631 5 Li s 127 -4.376788 7 Li s + 17 3.816194 1 Li pz 15 -3.787964 1 Li px + 75 -3.205242 5 Li py 133 3.182588 7 Li py + 33 2.852672 2 H s 53 -2.856760 4 H s - Vector 33 Occ=0.000000D+00 E=-2.684870D-02 - MO Center= 9.8D-01, -7.5D-01, 1.0D+00, r^2= 9.8D+01 + Vector 33 Occ=0.000000D+00 E=-2.603641D-02 + MO Center= 9.2D-01, -7.5D-01, 9.4D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -43.693892 6 Li s 14 42.385087 1 Li s - 103 6.705813 6 Li px 105 6.578441 6 Li pz - 15 5.789083 1 Li px 17 5.810542 1 Li pz - 104 -4.053716 6 Li py 16 3.704839 1 Li py - 76 2.555819 5 Li pz 132 2.541891 7 Li px + 102 -42.486750 6 Li s 14 41.014104 1 Li s + 103 6.384423 6 Li px 105 6.256081 6 Li pz + 15 5.445958 1 Li px 17 5.462571 1 Li pz + 104 -4.262352 6 Li py 16 3.879132 1 Li py + 76 2.651421 5 Li pz 132 2.658134 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.526450D-02 - MO Center= 1.9D-01, -1.2D+00, 4.0D-01, r^2= 8.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.428249D-02 + MO Center= 4.4D-01, -1.1D+00, 4.7D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.704079 6 Li s 14 -7.826509 1 Li s - 103 -3.575807 6 Li px 17 -3.545117 1 Li pz - 105 -3.448931 6 Li pz 16 3.166077 1 Li py - 15 -3.116862 1 Li px 104 -3.024081 6 Li py - 73 -2.328020 5 Li s 74 2.076225 5 Li px + 102 11.755008 6 Li s 14 -8.788888 1 Li s + 103 -3.797281 6 Li px 105 -3.800743 6 Li pz + 15 -3.400702 1 Li px 17 -3.400458 1 Li pz + 16 3.039928 1 Li py 104 -2.702248 6 Li py + 127 -1.802017 7 Li s 69 -1.778808 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.519547D-02 - MO Center= 7.7D-01, 7.9D-01, 5.8D-01, r^2= 8.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.394954D-02 + MO Center= 9.1D-01, 1.3D-01, 8.9D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.036502 7 Li s 73 13.930284 5 Li s - 134 4.811333 7 Li pz 74 -4.523927 5 Li px - 15 -3.099919 1 Li px 76 2.484974 5 Li pz - 17 2.385128 1 Li pz 53 2.369468 4 H s - 33 -2.306748 2 H s 132 -2.161583 7 Li px + 73 10.691110 5 Li s 131 -10.685022 7 Li s + 74 -4.513522 5 Li px 134 4.532637 7 Li pz + 15 -2.653772 1 Li px 17 2.514202 1 Li pz + 105 -2.089760 6 Li pz 53 1.900574 4 H s + 33 -1.869405 2 H s 103 1.859710 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.337607D-02 - MO Center= -6.9D-02, 6.9D-01, -1.0D-02, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.251705D-02 + MO Center= -9.9D-02, 1.4D+00, 1.1D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.525727 5 Li s 131 -16.340019 7 Li s - 103 -5.357173 6 Li px 105 5.348709 6 Li pz - 76 3.839699 5 Li pz 132 -3.811133 7 Li px - 75 -3.665534 5 Li py 133 3.628961 7 Li py - 127 2.999768 7 Li s 69 -2.949508 5 Li s + 73 20.078725 5 Li s 131 -19.803219 7 Li s + 103 -4.619080 6 Li px 105 4.538860 6 Li pz + 75 -4.330551 5 Li py 133 4.281353 7 Li py + 76 3.542821 5 Li pz 132 -3.498528 7 Li px + 127 3.307686 7 Li s 69 -3.230936 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.269342D-02 - MO Center= -7.7D-01, -7.6D-01, -7.5D-01, r^2= 7.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.200539D-02 + MO Center= -9.5D-01, -7.4D-01, -9.7D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.523288 1 Li px 17 -5.317353 1 Li pz - 73 -5.256758 5 Li s 131 4.756479 7 Li s - 132 -2.524092 7 Li px 76 2.485556 5 Li pz - 74 2.173990 5 Li px 127 -2.177307 7 Li s - 134 -2.058088 7 Li pz 69 1.991732 5 Li s + 15 5.036671 1 Li px 17 -4.783938 1 Li pz + 132 -3.491884 7 Li px 76 3.449022 5 Li pz + 105 2.902149 6 Li pz 103 -2.689077 6 Li px + 74 1.745701 5 Li px 13 1.607923 1 Li pz + 134 -1.589615 7 Li pz 11 -1.542046 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.210420D-02 - MO Center= -1.3D+00, 4.8D-01, -1.3D+00, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.147975D-02 + MO Center= -1.4D+00, 5.6D-01, -1.4D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.341079 1 Li s 102 -13.104517 6 Li s - 131 -8.016282 7 Li s 73 -7.308288 5 Li s - 17 5.135763 1 Li pz 15 4.885229 1 Li px - 69 -3.766893 5 Li s 127 -3.566034 7 Li s - 10 3.297520 1 Li s 103 2.532586 6 Li px + 14 30.449206 1 Li s 102 -13.763918 6 Li s + 131 -8.736462 7 Li s 73 -8.050167 5 Li s + 17 5.531916 1 Li pz 15 5.224192 1 Li px + 69 -3.570994 5 Li s 127 -3.376010 7 Li s + 10 3.014277 1 Li s 103 2.759025 6 Li px - Vector 39 Occ=0.000000D+00 E=-1.846415D-02 - MO Center= 6.0D-02, -1.3D+00, 2.6D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.758978D-02 + MO Center= 9.5D-02, -1.5D+00, 5.5D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.574292 1 Li s 73 -17.348314 5 Li s - 131 -17.273489 7 Li s 102 13.128566 6 Li s - 98 -5.356096 6 Li s 16 4.742956 1 Li py - 10 -3.643235 1 Li s 134 3.349798 7 Li pz - 33 3.321552 2 H s 74 3.318196 5 Li px + 14 20.337831 1 Li s 73 -17.055043 5 Li s + 131 -16.946374 7 Li s 102 13.733533 6 Li s + 98 -5.392217 6 Li s 16 4.668732 1 Li py + 10 -3.738974 1 Li s 134 3.301551 7 Li pz + 74 3.275358 5 Li px 33 3.207639 2 H s - Vector 40 Occ=0.000000D+00 E=-1.234278D-02 - MO Center= 3.0D-02, -3.1D-01, 2.9D-02, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.215681D-02 + MO Center= 1.7D-02, -3.0D-01, 1.6D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.494062 6 Li s 14 -32.078911 1 Li s - 98 8.349554 6 Li s 10 -8.107978 1 Li s - 103 -5.505344 6 Li px 105 -5.396364 6 Li pz - 15 -4.755033 1 Li px 17 -4.700159 1 Li pz - 99 -3.193199 6 Li px 101 -3.147247 6 Li pz + 102 37.000552 6 Li s 14 -32.497209 1 Li s + 98 8.377795 6 Li s 10 -8.169989 1 Li s + 103 -5.604258 6 Li px 105 -5.490925 6 Li pz + 15 -4.833023 1 Li px 17 -4.777144 1 Li pz + 99 -3.193068 6 Li px 101 -3.147205 6 Li pz - Vector 41 Occ=0.000000D+00 E=-9.324298D-03 - MO Center= -1.2D-02, -8.5D-01, -2.7D-02, r^2= 5.4D+01 + Vector 41 Occ=0.000000D+00 E=-8.683956D-03 + MO Center= -1.6D-02, -9.2D-01, -3.1D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.046965 1 Li s 102 -8.804737 6 Li s - 103 1.752198 6 Li px 105 1.696516 6 Li pz - 15 1.642622 1 Li px 17 1.602638 1 Li pz - 98 -1.457384 6 Li s 10 1.358313 1 Li s - 73 -1.268955 5 Li s 131 -1.109039 7 Li s + 14 10.570270 1 Li s 102 -7.958210 6 Li s + 103 1.604642 6 Li px 105 1.551348 6 Li pz + 15 1.458626 1 Li px 17 1.420156 1 Li pz + 98 -1.289103 6 Li s 72 1.088989 5 Li pz + 128 1.073149 7 Li px 10 1.016204 1 Li s - Vector 42 Occ=0.000000D+00 E=-4.242331D-03 - MO Center= -3.1D-01, 1.1D+00, -3.0D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.823977D-03 + MO Center= -3.1D-01, 1.1D+00, -3.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.471291 5 Li s 131 -9.434198 7 Li s - 102 9.036224 6 Li s 14 8.784161 1 Li s - 10 4.956264 1 Li s 98 3.601522 6 Li s - 33 -2.940456 2 H s 53 -2.931723 4 H s - 43 2.510215 3 H s 69 -2.025967 5 Li s + 73 -9.478604 5 Li s 131 -9.438242 7 Li s + 14 9.101517 1 Li s 102 8.772316 6 Li s + 10 5.036646 1 Li s 98 3.570910 6 Li s + 33 -2.945033 2 H s 53 -2.936618 4 H s + 43 2.491520 3 H s 69 -2.068814 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.516553D-03 - MO Center= -1.4D-01, -8.0D-01, -1.3D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.756939D-03 + MO Center= -1.4D-01, -8.1D-01, -1.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.230091 5 Li s 131 -8.095313 7 Li s - 17 2.296563 1 Li pz 15 -2.281455 1 Li px - 76 1.409982 5 Li pz 132 -1.385421 7 Li px - 33 -1.332180 2 H s 53 1.315732 4 H s - 74 -1.015264 5 Li px 134 1.015801 7 Li pz + 73 8.344127 5 Li s 131 -8.205847 7 Li s + 17 2.329761 1 Li pz 15 -2.311797 1 Li px + 76 1.419037 5 Li pz 132 -1.393373 7 Li px + 33 -1.371277 2 H s 53 1.355147 4 H s + 74 -1.030202 5 Li px 134 1.030241 7 Li pz - Vector 44 Occ=0.000000D+00 E= 3.783100D-03 - MO Center= -3.8D-01, -9.3D-01, -2.9D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 3.963371D-03 + MO Center= -3.8D-01, -9.4D-01, -3.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.401100 5 Li s 131 -14.371506 7 Li s - 33 -4.981214 2 H s 53 4.916655 4 H s - 15 -2.417058 1 Li px 17 2.175091 1 Li pz - 105 2.173384 6 Li pz 74 -2.140487 5 Li px - 75 -2.102219 5 Li py 103 -2.111012 6 Li px + 73 15.045316 5 Li s 131 -14.201692 7 Li s + 33 -4.966034 2 H s 53 4.905240 4 H s + 15 -2.362885 1 Li px 17 2.164334 1 Li pz + 105 2.149631 6 Li pz 103 -2.096734 6 Li px + 74 -2.075108 5 Li px 75 -2.053968 5 Li py - Vector 45 Occ=0.000000D+00 E= 4.602926D-03 - MO Center= -2.5D-01, 5.1D-01, -3.2D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 4.946598D-03 + MO Center= -2.6D-01, 5.0D-01, -3.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.667500 1 Li s 131 -12.774569 7 Li s - 73 -11.808489 5 Li s 102 5.083681 6 Li s - 69 -3.969972 5 Li s 127 -3.941703 7 Li s - 17 2.958847 1 Li pz 15 2.830033 1 Li px - 16 2.578696 1 Li py 134 2.179762 7 Li pz + 14 20.917722 1 Li s 131 -12.818726 7 Li s + 73 -12.128941 5 Li s 102 5.273351 6 Li s + 69 -4.093763 5 Li s 127 -4.073723 7 Li s + 17 2.983243 1 Li pz 15 2.896835 1 Li px + 16 2.649525 1 Li py 134 2.199324 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.028373D-02 - MO Center= -1.0D-02, -5.1D-01, 6.9D-03, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.059004D-02 + MO Center= -3.5D-03, -4.8D-01, 1.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.639960 7 Li s 69 5.552628 5 Li s - 10 -4.381411 1 Li s 131 -2.606019 7 Li s - 73 -2.181209 5 Li s 11 -1.873344 1 Li px - 98 1.863785 6 Li s 13 -1.852375 1 Li pz - 14 1.480911 1 Li s 133 1.423634 7 Li py + 127 5.518908 7 Li s 69 5.427976 5 Li s + 10 -4.248085 1 Li s 131 -2.940339 7 Li s + 73 -2.495078 5 Li s 14 2.277681 1 Li s + 98 1.935612 6 Li s 11 -1.843799 1 Li px + 13 -1.822577 1 Li pz 133 1.490767 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.242961D-02 - MO Center= -1.4D-01, 7.2D-01, -1.2D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.272272D-02 + MO Center= -1.3D-01, 7.0D-01, -1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.155147 5 Li s 131 -10.024256 7 Li s - 69 -2.964451 5 Li s 127 2.828679 7 Li s - 134 2.321311 7 Li pz 74 -2.294696 5 Li px - 76 2.178831 5 Li pz 132 -2.103990 7 Li px - 70 1.092937 5 Li px 130 -1.089834 7 Li pz + 73 10.337588 5 Li s 131 -10.198574 7 Li s + 69 -2.959911 5 Li s 127 2.820776 7 Li s + 134 2.360616 7 Li pz 74 -2.335708 5 Li px + 76 2.219420 5 Li pz 132 -2.142640 7 Li px + 70 1.088717 5 Li px 130 -1.085531 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.736950D-02 - MO Center= -8.8D-02, -1.2D+00, -9.7D-02, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.773219D-02 + MO Center= -8.5D-02, -1.2D+00, -9.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.139539 6 Li s 14 -4.020456 1 Li s - 10 -3.910322 1 Li s 73 -3.194942 5 Li s - 131 -3.178741 7 Li s 99 -1.933938 6 Li px - 11 -1.907627 1 Li px 101 -1.908533 6 Li pz - 13 -1.871946 1 Li pz 132 -1.551883 7 Li px + 102 10.802312 6 Li s 10 -3.993770 1 Li s + 14 -3.540982 1 Li s 73 -3.271600 5 Li s + 131 -3.251985 7 Li s 99 -1.942310 6 Li px + 11 -1.921013 1 Li px 101 -1.916863 6 Li pz + 13 -1.884891 1 Li pz 132 -1.561156 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.297626D-02 - MO Center= 1.3D-01, -1.9D+00, 1.9D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.320600D-02 + MO Center= 1.2D-01, -1.9D+00, 1.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.185344 6 Li s 131 -16.145664 7 Li s - 73 -15.329899 5 Li s 14 9.592701 1 Li s - 98 -8.954644 6 Li s 33 4.694618 2 H s - 53 4.585095 4 H s 103 -3.143781 6 Li px - 105 -2.957440 6 Li pz 104 2.912986 6 Li py + 102 23.407396 6 Li s 131 -16.265665 7 Li s + 73 -15.379207 5 Li s 14 9.521602 1 Li s + 98 -8.921562 6 Li s 33 4.673702 2 H s + 53 4.559167 4 H s 103 -3.172939 6 Li px + 105 -2.975837 6 Li pz 104 2.916301 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.467107D-02 - MO Center= -3.8D-02, -5.9D-01, -1.4D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.490708D-02 + MO Center= -3.5D-02, -5.9D-01, -1.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.576049 5 Li s 131 -24.089245 7 Li s - 17 4.305506 1 Li pz 15 -4.180546 1 Li px - 75 -4.135198 5 Li py 133 4.032283 7 Li py - 105 3.594605 6 Li pz 103 -3.395231 6 Li px - 134 3.349027 7 Li pz 74 -3.324734 5 Li px + 73 24.880969 5 Li s 131 -24.346883 7 Li s + 17 4.361200 1 Li pz 15 -4.233487 1 Li px + 75 -4.188076 5 Li py 133 4.077751 7 Li py + 105 3.641832 6 Li pz 103 -3.430695 6 Li px + 134 3.386966 7 Li pz 74 -3.367383 5 Li px - Vector 51 Occ=0.000000D+00 E= 2.981428D-02 - MO Center= -4.7D-01, -7.6D-01, -4.8D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.999503D-02 + MO Center= -4.7D-01, -7.7D-01, -4.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.538948 1 Li s 102 -19.707348 6 Li s - 10 -7.523977 1 Li s 73 -6.228597 5 Li s - 131 -5.942023 7 Li s 98 4.671444 6 Li s - 15 4.632534 1 Li px 17 4.509240 1 Li pz - 103 3.424324 6 Li px 105 3.340963 6 Li pz + 14 32.741361 1 Li s 102 -19.829978 6 Li s + 10 -7.452055 1 Li s 73 -6.278623 5 Li s + 131 -5.975581 7 Li s 15 4.652094 1 Li px + 98 4.630148 6 Li s 17 4.525754 1 Li pz + 103 3.442512 6 Li px 105 3.356493 6 Li pz - Vector 52 Occ=0.000000D+00 E= 4.278666D-02 - MO Center= 1.9D-01, -9.5D-01, 2.3D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.288159D-02 + MO Center= 1.8D-01, -9.6D-01, 2.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.197578 6 Li s 127 7.081668 7 Li s - 69 6.989095 5 Li s 131 -5.920146 7 Li s - 73 -5.799899 5 Li s 98 -5.090661 6 Li s - 10 -4.590059 1 Li s 33 -4.491201 2 H s - 53 -4.435353 4 H s 14 4.022162 1 Li s + 102 8.202144 6 Li s 127 7.098974 7 Li s + 69 7.009039 5 Li s 131 -6.108437 7 Li s + 73 -5.987967 5 Li s 98 -5.045634 6 Li s + 10 -4.684464 1 Li s 33 -4.516222 2 H s + 53 -4.461383 4 H s 14 4.404250 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.381535D-02 + Vector 53 Occ=0.000000D+00 E= 4.394684D-02 MO Center= 5.0D-01, -6.4D-01, 4.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.237905 6 Li pz 103 -2.142251 6 Li px - 101 -2.106699 6 Li pz 99 2.087266 6 Li px - 69 -1.849728 5 Li s 72 -1.627333 5 Li pz - 17 -1.612261 1 Li pz 15 1.550244 1 Li px - 128 1.506485 7 Li px 127 1.409292 7 Li s + 105 2.269631 6 Li pz 103 -2.174704 6 Li px + 101 -2.109796 6 Li pz 99 2.091912 6 Li px + 69 -1.857030 5 Li s 17 -1.618231 1 Li pz + 72 -1.625895 5 Li pz 15 1.554380 1 Li px + 128 1.510904 7 Li px 127 1.428084 7 Li s - Vector 54 Occ=0.000000D+00 E= 4.706231D-02 - MO Center= -2.3D-01, -8.8D-01, -2.5D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.717400D-02 + MO Center= -2.2D-01, -8.6D-01, -2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.226858 1 Li s 10 -6.707777 1 Li s - 73 -4.792253 5 Li s 131 -4.791249 7 Li s - 102 -4.186551 6 Li s 98 3.459647 6 Li s - 33 -3.058899 2 H s 53 -3.036974 4 H s - 16 2.970797 1 Li py 127 2.609692 7 Li s + 14 14.329282 1 Li s 10 -6.651244 1 Li s + 73 -4.772505 5 Li s 131 -4.770137 7 Li s + 102 -4.334352 6 Li s 98 3.520996 6 Li s + 16 2.994390 1 Li py 33 -3.004698 2 H s + 53 -2.982395 4 H s 127 2.521043 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.115828D-02 - MO Center= -8.2D-02, 8.0D-01, -7.4D-02, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.129167D-02 + MO Center= -8.1D-02, 7.7D-01, -7.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -26.722340 6 Li s 14 25.922820 1 Li s - 43 -4.736985 3 H s 150 4.720149 8 H s - 103 4.411858 6 Li px 105 4.334810 6 Li pz - 15 4.302957 1 Li px 17 4.250183 1 Li pz - 98 3.250330 6 Li s 10 -2.619391 1 Li s + 102 -26.961432 6 Li s 14 26.116811 1 Li s + 43 -4.727903 3 H s 150 4.711534 8 H s + 103 4.460238 6 Li px 105 4.382394 6 Li pz + 15 4.346310 1 Li px 17 4.293152 1 Li pz + 98 3.252607 6 Li s 10 -2.618649 1 Li s - Vector 56 Occ=0.000000D+00 E= 5.788335D-02 + Vector 56 Occ=0.000000D+00 E= 5.794567D-02 MO Center= -6.9D-01, -1.3D+00, -6.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.198462 7 Li s 69 3.975207 5 Li s - 13 2.357079 1 Li pz 11 -2.265448 1 Li px - 73 -1.623168 5 Li s 15 1.567916 1 Li px - 17 -1.575169 1 Li pz 71 -1.546609 5 Li py - 129 1.549325 7 Li py 130 1.545110 7 Li pz + 127 -4.219559 7 Li s 69 3.993502 5 Li s + 13 2.359580 1 Li pz 11 -2.266979 1 Li px + 73 -1.746180 5 Li s 15 1.599860 1 Li px + 17 -1.607507 1 Li pz 131 1.600553 7 Li s + 71 -1.551318 5 Li py 129 1.554215 7 Li py - Vector 57 Occ=0.000000D+00 E= 6.160833D-02 + Vector 57 Occ=0.000000D+00 E= 6.170583D-02 MO Center= -4.4D-01, -5.9D-01, -4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.826617 6 Li s 14 -5.597708 1 Li s - 98 5.097956 6 Li s 69 -4.578633 5 Li s - 127 -4.519337 7 Li s 10 4.157833 1 Li s - 43 2.690212 3 H s 12 2.497318 1 Li py - 53 -1.822400 4 H s 70 1.768475 5 Li px + 102 8.819667 6 Li s 14 -5.637039 1 Li s + 98 5.098798 6 Li s 69 -4.594201 5 Li s + 127 -4.530628 7 Li s 10 4.170173 1 Li s + 43 2.689857 3 H s 12 2.505572 1 Li py + 53 -1.811223 4 H s 70 1.774778 5 Li px - Vector 58 Occ=0.000000D+00 E= 6.834587D-02 - MO Center= -5.6D-02, -1.5D-01, -4.0D-02, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 6.851034D-02 + MO Center= -6.1D-02, -1.5D-01, -3.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.219046 5 Li s 131 -8.076425 7 Li s - 53 4.562914 4 H s 33 -4.396457 2 H s - 127 4.013416 7 Li s 69 -3.991757 5 Li s - 74 -1.781460 5 Li px 134 1.687746 7 Li pz - 132 -1.632547 7 Li px 76 1.553552 5 Li pz + 73 8.317895 5 Li s 131 -8.156782 7 Li s + 53 4.573753 4 H s 33 -4.373938 2 H s + 127 4.015668 7 Li s 69 -3.963438 5 Li s + 74 -1.809019 5 Li px 14 -1.735934 1 Li s + 134 1.701333 7 Li pz 132 -1.660609 7 Li px - Vector 59 Occ=0.000000D+00 E= 6.926242D-02 + Vector 59 Occ=0.000000D+00 E= 6.931419D-02 MO Center= -1.1D-01, -5.8D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.516685 1 Li s 102 -13.361756 6 Li s - 10 9.130034 1 Li s 98 -5.923747 6 Li s - 11 3.089686 1 Li px 13 3.081798 1 Li pz - 101 2.414630 6 Li pz 99 2.328173 6 Li px - 17 1.991980 1 Li pz 150 1.998074 8 H s + 14 14.530664 1 Li s 102 -13.382032 6 Li s + 10 9.121816 1 Li s 98 -5.916955 6 Li s + 11 3.083150 1 Li px 13 3.087302 1 Li pz + 101 2.424699 6 Li pz 99 2.318103 6 Li px + 17 2.005176 1 Li pz 150 2.001041 8 H s - Vector 60 Occ=0.000000D+00 E= 8.091163D-02 + Vector 60 Occ=0.000000D+00 E= 8.102739D-02 MO Center= 5.0D-02, -5.3D-01, 2.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.290971 2 H s 53 7.308178 4 H s - 14 6.765663 1 Li s 98 -4.379558 6 Li s - 131 -4.008817 7 Li s 73 -3.967714 5 Li s - 69 -2.890876 5 Li s 127 -2.846310 7 Li s - 102 2.044293 6 Li s 10 -1.816740 1 Li s + 33 7.297702 2 H s 53 7.315677 4 H s + 14 6.757488 1 Li s 98 -4.381387 6 Li s + 131 -4.009572 7 Li s 73 -3.967212 5 Li s + 69 -2.897608 5 Li s 127 -2.852262 7 Li s + 102 2.055985 6 Li s 10 -1.823238 1 Li s - Vector 61 Occ=0.000000D+00 E= 1.203498D-01 + Vector 61 Occ=0.000000D+00 E= 1.203863D-01 MO Center= -8.0D-02, -2.7D-01, -7.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.476811 6 Li s 131 -1.312787 7 Li s - 73 -1.305715 5 Li s 14 1.246079 1 Li s - 69 -1.059714 5 Li s 127 -1.064673 7 Li s - 123 0.947881 7 Li s 65 0.941085 5 Li s - 32 -0.907177 2 H s 52 -0.908890 4 H s + 102 1.475550 6 Li s 131 -1.310676 7 Li s + 73 -1.303258 5 Li s 14 1.242737 1 Li s + 69 -1.061011 5 Li s 127 -1.065884 7 Li s + 123 0.948650 7 Li s 65 0.941895 5 Li s + 32 -0.907635 2 H s 52 -0.909397 4 H s - Vector 62 Occ=0.000000D+00 E= 1.262235D-01 + Vector 62 Occ=0.000000D+00 E= 1.262503D-01 MO Center= -1.1D-01, -2.8D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.948241 1 Li s 14 1.393282 1 Li s - 98 -1.223056 6 Li s 150 -1.157270 8 H s - 43 1.138439 3 H s 102 -0.748631 6 Li s - 11 0.571338 1 Li px 13 0.558197 1 Li pz - 84 0.557611 5 Li dxy 87 0.555024 5 Li dyz + 10 1.946662 1 Li s 14 1.390140 1 Li s + 98 -1.223246 6 Li s 150 -1.157744 8 H s + 43 1.138439 3 H s 102 -0.746950 6 Li s + 11 0.571353 1 Li px 13 0.558043 1 Li pz + 84 0.557323 5 Li dxy 87 0.554701 5 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.308607D-01 - MO Center= -8.3D-02, 2.4D-01, -5.2D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.308761D-01 + MO Center= -8.2D-02, 2.4D-01, -5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.816416 7 Li dxy 33 0.807833 2 H s - 87 0.795169 5 Li dyz 53 -0.777565 4 H s - 131 -0.563623 7 Li s 73 0.558732 5 Li s - 84 0.438313 5 Li dxy 145 -0.433521 7 Li dyz - 88 0.365488 5 Li dzz 141 -0.361195 7 Li dxx + 142 -0.816542 7 Li dxy 33 0.810922 2 H s + 87 0.795793 5 Li dyz 53 -0.780657 4 H s + 131 -0.567248 7 Li s 73 0.562227 5 Li s + 84 0.438287 5 Li dxy 145 -0.433024 7 Li dyz + 88 0.365451 5 Li dzz 141 -0.361010 7 Li dxx - Vector 64 Occ=0.000000D+00 E= 1.437209D-01 - MO Center= 7.5D-02, -2.6D-01, 8.4D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.437212D-01 + MO Center= 7.5D-02, -2.6D-01, 8.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.311241 2 H s 53 -3.268821 4 H s - 144 -0.631866 7 Li dyy 13 -0.623918 1 Li pz - 86 0.621965 5 Li dyy 97 -0.615619 6 Li pz - 95 0.610074 6 Li px 11 0.605266 1 Li px - 116 0.450116 6 Li dyz 113 -0.444165 6 Li dxy + 33 3.313087 2 H s 53 -3.269782 4 H s + 144 -0.631623 7 Li dyy 13 -0.623968 1 Li pz + 86 0.621581 5 Li dyy 97 -0.615550 6 Li pz + 95 0.610149 6 Li px 11 0.605268 1 Li px + 116 0.449878 6 Li dyz 113 -0.444046 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.561826D-01 + Vector 65 Occ=0.000000D+00 E= 1.561690D-01 MO Center= -2.3D-01, -5.7D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.605495 2 H s 53 -1.512617 4 H s - 84 -0.758464 5 Li dxy 145 0.756597 7 Li dyz - 9 -0.722828 1 Li pz 7 0.702902 1 Li px - 73 -0.488412 5 Li s 28 0.467353 1 Li dyz - 25 -0.449648 1 Li dxy 131 0.437692 7 Li s + 33 1.605592 2 H s 53 -1.512106 4 H s + 84 -0.758311 5 Li dxy 145 0.756525 7 Li dyz + 9 -0.722841 1 Li pz 7 0.702776 1 Li px + 73 -0.486559 5 Li s 28 0.467445 1 Li dyz + 25 -0.449664 1 Li dxy 131 0.435420 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.655038D-01 - MO Center= 4.6D-03, -6.2D-01, -2.9D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.655432D-01 + MO Center= 4.8D-03, -6.2D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.925433 4 H s 33 2.899270 2 H s - 69 -2.289763 5 Li s 127 -2.291061 7 Li s - 14 1.975905 1 Li s 73 -1.758824 5 Li s - 131 -1.766287 7 Li s 102 1.686801 6 Li s - 10 1.666748 1 Li s 12 1.118090 1 Li py + 53 2.929809 4 H s 33 2.903220 2 H s + 69 -2.291483 5 Li s 127 -2.292740 7 Li s + 14 1.985332 1 Li s 73 -1.767233 5 Li s + 131 -1.774227 7 Li s 102 1.694929 6 Li s + 10 1.664571 1 Li s 12 1.118866 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.765371D-01 - MO Center= -9.3D-02, 1.4D-01, -8.3D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.765575D-01 + MO Center= -9.3D-02, 1.4D-01, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.404780 5 Li s 131 -2.360913 7 Li s - 33 -1.140851 2 H s 53 1.085278 4 H s - 86 -0.776354 5 Li dyy 144 0.778500 7 Li dyy - 123 0.697475 7 Li s 65 -0.692296 5 Li s - 32 -0.687228 2 H s 52 0.686555 4 H s + 73 2.407010 5 Li s 131 -2.362845 7 Li s + 33 -1.142077 2 H s 53 1.086305 4 H s + 86 -0.776760 5 Li dyy 144 0.778959 7 Li dyy + 123 0.697758 7 Li s 65 -0.692495 5 Li s + 32 -0.688183 2 H s 52 0.687300 4 H s - Vector 68 Occ=0.000000D+00 E= 1.998402D-01 + Vector 68 Occ=0.000000D+00 E= 1.998562D-01 MO Center= 1.8D-01, -5.4D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.844492 2 H s 53 -2.838839 4 H s - 127 1.068739 7 Li s 69 -1.016408 5 Li s - 143 -1.013549 7 Li dxz 85 1.005298 5 Li dxz - 130 -0.685283 7 Li pz 73 -0.665674 5 Li s - 70 0.660201 5 Li px 131 0.636804 7 Li s + 33 2.848618 2 H s 53 -2.843569 4 H s + 127 1.068555 7 Li s 69 -1.015677 5 Li s + 143 -1.014074 7 Li dxz 85 1.005722 5 Li dxz + 130 -0.685814 7 Li pz 70 0.660596 5 Li px + 73 -0.662500 5 Li s 131 0.633449 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.119471D-01 + Vector 69 Occ=0.000000D+00 E= 2.119611D-01 MO Center= 8.6D-02, -6.5D-01, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.302029 6 Li s 14 2.150681 1 Li s - 33 -0.981990 2 H s 98 -0.940622 6 Li s - 53 -0.934601 4 H s 95 -0.879565 6 Li px - 97 -0.859596 6 Li pz 26 -0.772051 1 Li dxz - 99 0.767238 6 Li px 101 0.763609 6 Li pz + 102 -2.297887 6 Li s 14 2.149667 1 Li s + 33 -0.984375 2 H s 53 -0.936324 4 H s + 98 -0.940010 6 Li s 95 -0.879788 6 Li px + 97 -0.859728 6 Li pz 26 -0.771992 1 Li dxz + 99 0.767396 6 Li px 101 0.763852 6 Li pz - Vector 70 Occ=0.000000D+00 E= 2.174636D-01 - MO Center= -5.6D-01, -1.1D+00, -2.1D-01, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.174831D-01 + MO Center= -5.9D-01, -1.1D+00, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.274600 7 Li s 69 -2.249715 5 Li s - 10 2.231538 1 Li s 53 2.010208 4 H s - 33 1.319610 2 H s 14 1.312365 1 Li s - 102 -1.153561 6 Li s 13 1.026250 1 Li pz - 114 1.027435 6 Li dxz 27 -0.815230 1 Li dyy + 127 -2.173117 7 Li s 69 -2.145831 5 Li s + 10 2.112103 1 Li s 53 2.017294 4 H s + 14 1.260077 1 Li s 33 1.210880 2 H s + 102 -1.096160 6 Li s 13 1.012204 1 Li pz + 114 0.984823 6 Li dxz 27 -0.776688 1 Li dyy - Vector 71 Occ=0.000000D+00 E= 2.176113D-01 - MO Center= -3.3D-01, -1.2D+00, -6.8D-01, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 2.176200D-01 + MO Center= -3.0D-01, -1.2D+00, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.502669 2 H s 10 1.255313 1 Li s - 69 -1.209083 5 Li s 127 -1.174368 7 Li s - 29 -0.879812 1 Li dzz 11 0.809764 1 Li px - 24 0.809571 1 Li dxx 28 0.773454 1 Li dyz - 102 -0.650301 6 Li s 14 0.617744 1 Li s + 33 1.613921 2 H s 10 1.424442 1 Li s + 69 -1.386808 5 Li s 127 -1.354727 7 Li s + 11 0.861283 1 Li px 29 -0.849409 1 Li dzz + 28 0.788655 1 Li dyz 24 0.764152 1 Li dxx + 102 -0.741141 6 Li s 14 0.723007 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.249034D-01 + Vector 72 Occ=0.000000D+00 E= 2.249185D-01 MO Center= 2.4D-01, -8.7D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.341737 6 Li s 33 5.149441 2 H s - 53 5.120810 4 H s 10 -4.148175 1 Li s - 14 3.588338 1 Li s 73 -2.984430 5 Li s - 131 -2.978466 7 Li s 102 2.871232 6 Li s - 32 2.501903 2 H s 52 2.499071 4 H s + 98 -5.348767 6 Li s 33 5.146503 2 H s + 53 5.118064 4 H s 10 -4.156977 1 Li s + 14 3.595831 1 Li s 73 -2.997261 5 Li s + 131 -2.991101 7 Li s 102 2.889599 6 Li s + 32 2.503149 2 H s 52 2.500252 4 H s - Vector 73 Occ=0.000000D+00 E= 2.285774D-01 - MO Center= 2.1D-01, -7.7D-01, 1.9D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.285763D-01 + MO Center= 2.0D-01, -7.7D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.365061 1 Li s 14 -1.989543 1 Li s - 102 1.587640 6 Li s 98 -1.146962 6 Li s - 142 -1.110873 7 Li dxy 87 -1.104707 5 Li dyz - 7 1.019635 1 Li px 9 1.002985 1 Li pz - 52 -0.990973 4 H s 32 -0.976756 2 H s + 10 2.374186 1 Li s 14 -1.996966 1 Li s + 102 1.583726 6 Li s 98 -1.140513 6 Li s + 142 -1.110502 7 Li dxy 87 -1.104367 5 Li dyz + 7 1.020396 1 Li px 9 1.003731 1 Li pz + 52 -0.993572 4 H s 32 -0.979304 2 H s - Vector 74 Occ=0.000000D+00 E= 2.529287D-01 - MO Center= -4.9D-01, -6.9D-01, -5.0D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.529427D-01 + MO Center= -4.9D-01, -6.9D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.489660 1 Li s 73 -1.540220 5 Li s - 131 -1.478503 7 Li s 33 0.924162 2 H s - 53 0.891227 4 H s 26 0.871417 1 Li dxz - 145 0.816671 7 Li dyz 10 -0.807548 1 Li s - 84 0.808066 5 Li dxy 65 0.793535 5 Li s + 14 2.490272 1 Li s 73 -1.541557 5 Li s + 131 -1.479557 7 Li s 33 0.927716 2 H s + 53 0.894636 4 H s 26 0.871184 1 Li dxz + 145 0.815567 7 Li dyz 84 0.806978 5 Li dxy + 10 -0.801768 1 Li s 65 0.792375 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.790868D-01 - MO Center= 3.0D-01, -4.6D-01, 3.0D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.791028D-01 + MO Center= 3.0D-01, -4.7D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.941542 5 Li s 131 -4.914303 7 Li s - 69 -3.940761 5 Li s 127 3.936453 7 Li s - 32 -2.723605 2 H s 52 2.696202 4 H s - 33 -2.364753 2 H s 53 2.339918 4 H s - 123 2.242798 7 Li s 65 -2.225136 5 Li s + 73 4.949322 5 Li s 131 -4.922328 7 Li s + 69 -3.941136 5 Li s 127 3.939308 7 Li s + 32 -2.720051 2 H s 52 2.690120 4 H s + 33 -2.366089 2 H s 53 2.340028 4 H s + 123 2.240284 7 Li s 65 -2.220836 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.833706D-01 + Vector 76 Occ=0.000000D+00 E= 2.833941D-01 MO Center= 2.5D-01, -4.0D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.876807 6 Li s 52 3.130431 4 H s - 32 3.110504 2 H s 127 -3.043977 7 Li s - 69 -3.021050 5 Li s 65 -2.161903 5 Li s - 123 -2.157664 7 Li s 10 -2.018547 1 Li s - 67 1.752367 5 Li py 125 1.733719 7 Li py + 98 3.876652 6 Li s 52 3.132689 4 H s + 32 3.110862 2 H s 127 -3.042269 7 Li s + 69 -3.022210 5 Li s 65 -2.162831 5 Li s + 123 -2.157063 7 Li s 10 -2.022898 1 Li s + 67 1.753242 5 Li py 125 1.733241 7 Li py - Vector 77 Occ=0.000000D+00 E= 2.990496D-01 - MO Center= 1.1D-01, -1.2D-01, 1.6D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.990754D-01 + MO Center= 9.6D-02, -1.2D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.712268 5 Li s 131 -4.731534 7 Li s - 32 -3.498566 2 H s 52 3.391097 4 H s - 123 2.171700 7 Li s 65 -2.072467 5 Li s - 33 -1.832362 2 H s 53 1.785511 4 H s - 125 -1.769960 7 Li py 67 1.712904 5 Li py + 131 -4.752510 7 Li s 73 4.710579 5 Li s + 32 -3.526421 2 H s 52 3.371075 4 H s + 123 2.193829 7 Li s 65 -2.056281 5 Li s + 33 -1.843291 2 H s 53 1.785217 4 H s + 125 -1.785910 7 Li py 67 1.700248 5 Li py - Vector 78 Occ=0.000000D+00 E= 2.992158D-01 - MO Center= -3.6D-01, -4.1D-01, -3.7D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 2.992078D-01 + MO Center= -3.5D-01, -4.1D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.573468 1 Li s 98 -3.281981 6 Li s - 69 -2.370950 5 Li s 127 -2.339718 7 Li s - 52 2.142163 4 H s 32 1.977267 2 H s - 65 -1.690285 5 Li s 123 -1.586926 7 Li s - 14 -1.426954 1 Li s 94 -1.421505 6 Li s + 10 5.569951 1 Li s 98 -3.281982 6 Li s + 69 -2.377716 5 Li s 127 -2.334021 7 Li s + 52 2.184953 4 H s 32 1.939098 2 H s + 65 -1.715530 5 Li s 123 -1.562295 7 Li s + 14 -1.433838 1 Li s 94 -1.422135 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.204328D-01 - MO Center= -6.2D-01, -9.5D-01, -6.2D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.204140D-01 + MO Center= -6.1D-01, -9.4D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.432437 1 Li dxy 28 -1.416113 1 Li dyz - 69 -0.931939 5 Li s 11 0.903422 1 Li px - 13 -0.871637 1 Li pz 84 -0.865966 5 Li dxy - 24 0.844536 1 Li dxx 127 0.839216 7 Li s - 29 -0.826779 1 Li dzz 145 0.828923 7 Li dyz + 25 1.432126 1 Li dxy 28 -1.415589 1 Li dyz + 69 -0.930547 5 Li s 11 0.903469 1 Li px + 13 -0.871434 1 Li pz 84 -0.865935 5 Li dxy + 24 0.844327 1 Li dxx 127 0.837470 7 Li s + 29 -0.826463 1 Li dzz 145 0.828680 7 Li dyz - Vector 80 Occ=0.000000D+00 E= 3.334172D-01 - MO Center= -1.7D-02, 4.7D-02, -3.8D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.334332D-01 + MO Center= -1.8D-02, 4.4D-02, -3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.635921 1 Li s 102 -4.283496 6 Li s - 10 -2.356111 1 Li s 98 1.639456 6 Li s - 26 -1.617819 1 Li dxz 94 1.433959 6 Li s - 114 1.351050 6 Li dxz 65 1.254884 5 Li s - 123 1.251151 7 Li s 9 -1.169777 1 Li pz + 14 4.655554 1 Li s 102 -4.302331 6 Li s + 10 -2.359491 1 Li s 98 1.644447 6 Li s + 26 -1.621764 1 Li dxz 94 1.434195 6 Li s + 114 1.354375 6 Li dxz 65 1.252601 5 Li s + 123 1.248842 7 Li s 9 -1.171921 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.373372D-01 + Vector 81 Occ=0.000000D+00 E= 3.373440D-01 MO Center= -2.1D-01, -4.9D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.391018 6 Li s 14 -7.258882 1 Li s - 98 -3.453589 6 Li s 10 2.430815 1 Li s - 26 2.068079 1 Li dxz 114 -2.032924 6 Li dxz - 6 1.818499 1 Li s 95 1.819872 6 Li px - 97 1.775803 6 Li pz 7 1.435158 1 Li px + 102 8.386054 6 Li s 14 -7.251386 1 Li s + 98 -3.447876 6 Li s 10 2.424697 1 Li s + 26 2.064423 1 Li dxz 114 -2.030339 6 Li dxz + 6 1.816436 1 Li s 95 1.816716 6 Li px + 97 1.772384 6 Li pz 7 1.431333 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.414056D-01 + Vector 82 Occ=0.000000D+00 E= 3.414472D-01 MO Center= 1.8D-02, 1.5D+00, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.672196 1 Li s 73 -2.570347 5 Li s - 102 2.573434 6 Li s 131 -2.579709 7 Li s - 65 -1.633715 5 Li s 123 -1.621085 7 Li s - 149 -1.384474 8 H s 42 -1.366998 3 H s - 69 -1.302888 5 Li s 127 -1.294794 7 Li s + 14 2.692072 1 Li s 73 -2.587141 5 Li s + 102 2.585401 6 Li s 131 -2.594519 7 Li s + 65 -1.634994 5 Li s 123 -1.622902 7 Li s + 149 -1.386626 8 H s 42 -1.369732 3 H s + 69 -1.306273 5 Li s 127 -1.298600 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.542556D-01 + Vector 83 Occ=0.000000D+00 E= 3.542630D-01 MO Center= 1.5D-01, 1.1D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.744481 5 Li s 131 -5.532961 7 Li s - 33 2.617317 2 H s 53 -2.601122 4 H s - 32 2.528169 2 H s 52 -2.500540 4 H s - 144 -1.818210 7 Li dyy 86 1.790394 5 Li dyy - 123 1.541138 7 Li s 65 -1.493256 5 Li s + 73 5.750573 5 Li s 131 -5.536115 7 Li s + 33 2.621165 2 H s 53 -2.605477 4 H s + 32 2.529591 2 H s 52 -2.501397 4 H s + 144 -1.817818 7 Li dyy 86 1.789672 5 Li dyy + 123 1.540132 7 Li s 65 -1.491855 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.558738D-01 - MO Center= 5.9D-02, 1.9D+00, 1.2D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.558618D-01 + MO Center= 5.8D-02, 1.9D+00, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.240146 1 Li s 131 -3.644589 7 Li s - 73 -3.205068 5 Li s 69 -2.362522 5 Li s - 127 -2.266622 7 Li s 43 1.785577 3 H s - 10 1.575429 1 Li s 98 1.393793 6 Li s - 42 -1.318327 3 H s 150 1.231679 8 H s + 14 6.235270 1 Li s 131 -3.648896 7 Li s + 73 -3.202107 5 Li s 69 -2.362113 5 Li s + 127 -2.264964 7 Li s 43 1.784562 3 H s + 10 1.574956 1 Li s 98 1.393680 6 Li s + 42 -1.316149 3 H s 150 1.231035 8 H s - Vector 85 Occ=0.000000D+00 E= 3.647258D-01 + Vector 85 Occ=0.000000D+00 E= 3.647618D-01 MO Center= 1.1D+00, -1.3D+00, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.645911 6 Li s 14 -8.442119 1 Li s - 94 -3.229032 6 Li s 131 -3.108926 7 Li s - 98 -2.683919 6 Li s 73 -1.903506 5 Li s - 103 -1.820390 6 Li px 105 -1.624985 6 Li pz - 115 1.475552 6 Li dyy 112 1.444214 6 Li dxx + 102 13.661450 6 Li s 14 -8.456195 1 Li s + 94 -3.231753 6 Li s 131 -3.124579 7 Li s + 98 -2.686505 6 Li s 73 -1.888910 5 Li s + 103 -1.824239 6 Li px 105 -1.624761 6 Li pz + 115 1.477097 6 Li dyy 112 1.446357 6 Li dxx - Vector 86 Occ=0.000000D+00 E= 3.655244D-01 - MO Center= -4.7D-02, 8.2D-02, -2.9D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.655502D-01 + MO Center= -4.4D-02, 8.2D-02, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.677145 5 Li s 131 -5.012022 7 Li s - 52 2.165443 4 H s 32 -2.133063 2 H s - 65 -1.951537 5 Li s 123 1.897489 7 Li s - 69 -1.618121 5 Li s 102 -1.497719 6 Li s - 127 1.467996 7 Li s 68 -1.283531 5 Li pz + 73 5.690518 5 Li s 131 -5.010986 7 Li s + 52 2.165793 4 H s 32 -2.132854 2 H s + 65 -1.952659 5 Li s 123 1.896351 7 Li s + 69 -1.621947 5 Li s 102 -1.537018 6 Li s + 127 1.466462 7 Li s 68 -1.284775 5 Li pz - Vector 87 Occ=0.000000D+00 E= 3.749869D-01 + Vector 87 Occ=0.000000D+00 E= 3.750074D-01 MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.293221 1 Li s 73 -5.272145 5 Li s - 131 -5.232041 7 Li s 10 -4.042284 1 Li s - 6 -3.680951 1 Li s 102 -2.221769 6 Li s - 69 2.118718 5 Li s 127 2.112934 7 Li s - 94 -2.022024 6 Li s 27 1.832432 1 Li dyy + 14 13.313987 1 Li s 73 -5.277288 5 Li s + 131 -5.236257 7 Li s 10 -4.040446 1 Li s + 6 -3.680580 1 Li s 102 -2.233494 6 Li s + 69 2.117920 5 Li s 127 2.111986 7 Li s + 94 -2.020203 6 Li s 27 1.832013 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.790711D-01 - MO Center= 5.1D-02, -4.2D-02, 1.9D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.790966D-01 + MO Center= 4.9D-02, -4.2D-02, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.625242 5 Li s 131 -2.576655 7 Li s - 126 -1.114161 7 Li pz 66 1.082781 5 Li px - 33 -0.802861 2 H s 53 0.791086 4 H s - 76 0.695962 5 Li pz 132 -0.687853 7 Li px - 122 0.636996 7 Li pz 62 -0.616008 5 Li px + 73 2.630183 5 Li s 131 -2.579494 7 Li s + 126 -1.114592 7 Li pz 66 1.082184 5 Li px + 33 -0.804914 2 H s 53 0.793492 4 H s + 76 0.697054 5 Li pz 132 -0.688782 7 Li px + 122 0.637473 7 Li pz 62 -0.615728 5 Li px - Vector 89 Occ=0.000000D+00 E= 3.819102D-01 - MO Center= -7.1D-02, -9.6D-01, -2.1D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.819334D-01 + MO Center= -7.0D-02, -9.6D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.771764 6 Li s 6 -2.166346 1 Li s - 94 1.837297 6 Li s 10 -1.733113 1 Li s - 14 -1.594543 1 Li s 29 1.309193 1 Li dzz - 24 1.299722 1 Li dxx 27 1.261793 1 Li dyy - 98 1.264391 6 Li s 117 -1.013006 6 Li dzz + 102 2.769576 6 Li s 6 -2.169166 1 Li s + 94 1.836745 6 Li s 10 -1.736000 1 Li s + 14 -1.587307 1 Li s 29 1.310811 1 Li dzz + 24 1.301052 1 Li dxx 27 1.263427 1 Li dyy + 98 1.263565 6 Li s 117 -1.012939 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.020304D-01 + Vector 90 Occ=0.000000D+00 E= 4.020660D-01 MO Center= 1.8D-01, -1.2D+00, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -2.824193 2 H s 52 -2.713536 4 H s - 14 2.669501 1 Li s 73 -1.974229 5 Li s - 131 -1.922448 7 Li s 67 -1.667205 5 Li py - 125 -1.662180 7 Li py 102 1.500525 6 Li s - 86 1.391783 5 Li dyy 144 1.387441 7 Li dyy + 32 -2.824916 2 H s 52 -2.712901 4 H s + 14 2.669587 1 Li s 73 -1.975120 5 Li s + 131 -1.922717 7 Li s 67 -1.667936 5 Li py + 125 -1.663154 7 Li py 102 1.501871 6 Li s + 86 1.392573 5 Li dyy 144 1.388395 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.120659D-01 + Vector 91 Occ=0.000000D+00 E= 4.120586D-01 MO Center= -1.1D-01, -9.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.535426 4 H s 32 4.498976 2 H s - 131 -2.539910 7 Li s 73 2.448745 5 Li s - 97 -2.240469 6 Li pz 95 2.162543 6 Li px - 9 -1.621764 1 Li pz 7 1.572217 1 Li px - 117 1.045000 6 Li dzz 112 -1.009675 6 Li dxx + 52 -4.531376 4 H s 32 4.494296 2 H s + 131 -2.544953 7 Li s 73 2.452998 5 Li s + 97 -2.239360 6 Li pz 95 2.160950 6 Li px + 9 -1.621716 1 Li pz 7 1.571905 1 Li px + 117 1.043803 6 Li dzz 112 -1.008037 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.263308D-01 + Vector 92 Occ=0.000000D+00 E= 4.263479D-01 MO Center= 1.2D-01, -6.3D-01, 9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.853781 6 Li s 52 1.599905 4 H s - 32 1.452390 2 H s 67 1.322230 5 Li py - 123 1.314695 7 Li s 125 1.297161 7 Li py - 65 1.284748 5 Li s 86 -1.234633 5 Li dyy - 144 -1.211553 7 Li dyy 83 -1.115548 5 Li dxx + 102 1.860259 6 Li s 52 1.598186 4 H s + 32 1.450484 2 H s 67 1.321159 5 Li py + 123 1.313950 7 Li s 125 1.296295 7 Li py + 65 1.283843 5 Li s 86 -1.233589 5 Li dyy + 144 -1.210626 7 Li dyy 83 -1.113989 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.308525D-01 + Vector 93 Occ=0.000000D+00 E= 4.308774D-01 MO Center= -4.6D-01, -9.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.779542 1 Li dxz 114 1.766007 6 Li dxz - 8 1.684349 1 Li py 7 -1.462322 1 Li px - 9 -1.443283 1 Li pz 95 -1.411224 6 Li px - 97 -1.396292 6 Li pz 14 -1.268313 1 Li s - 12 -1.013793 1 Li py 96 -0.993448 6 Li py + 26 -1.779664 1 Li dxz 114 1.765657 6 Li dxz + 8 1.684727 1 Li py 7 -1.462016 1 Li px + 9 -1.442909 1 Li pz 95 -1.411143 6 Li px + 97 -1.396132 6 Li pz 14 -1.274095 1 Li s + 12 -1.014358 1 Li py 96 -0.994150 6 Li py - Vector 94 Occ=0.000000D+00 E= 4.636090D-01 - MO Center= 9.0D-02, -5.7D-01, 9.1D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.636171D-01 + MO Center= 9.1D-02, -5.8D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.503257 2 H s 52 -2.396115 4 H s - 67 -2.226817 5 Li py 125 2.196492 7 Li py - 86 1.733726 5 Li dyy 144 -1.706408 7 Li dyy - 65 -1.697801 5 Li s 123 1.661883 7 Li s - 88 1.601283 5 Li dzz 141 -1.582450 7 Li dxx + 32 2.508179 2 H s 52 -2.401271 4 H s + 67 -2.227550 5 Li py 125 2.197069 7 Li py + 86 1.734427 5 Li dyy 144 -1.706953 7 Li dyy + 65 -1.696693 5 Li s 123 1.660582 7 Li s + 88 1.601043 5 Li dzz 141 -1.582126 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.810804D-01 + Vector 95 Occ=0.000000D+00 E= 4.811199D-01 MO Center= -6.9D-02, -4.1D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.150037 4 H s 33 4.037707 2 H s - 52 -3.278207 4 H s 32 -3.155662 2 H s - 69 -2.166169 5 Li s 24 2.155164 1 Li dxx - 127 -2.114660 7 Li s 29 2.085758 1 Li dzz - 7 1.985901 1 Li px 6 -1.963223 1 Li s + 53 4.158293 4 H s 33 4.045640 2 H s + 52 -3.288421 4 H s 32 -3.165032 2 H s + 69 -2.170436 5 Li s 24 2.153169 1 Li dxx + 127 -2.119084 7 Li s 29 2.082003 1 Li dzz + 7 1.985564 1 Li px 6 -1.960463 1 Li s - Vector 96 Occ=0.000000D+00 E= 4.824225D-01 - MO Center= -3.3D-01, -1.1D+00, -2.8D-01, r^2= 9.9D+00 + Vector 96 Occ=0.000000D+00 E= 4.824249D-01 + MO Center= -3.3D-01, -1.1D+00, -2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.650115 1 Li pz 7 2.442430 1 Li px - 126 -1.456578 7 Li pz 66 1.409087 5 Li px - 28 -1.400122 1 Li dyz 25 1.353575 1 Li dxy - 95 -1.159572 6 Li px 146 1.113182 7 Li dzz - 29 -1.104186 1 Li dzz 145 1.102816 7 Li dyz + 9 -2.650619 1 Li pz 7 2.439692 1 Li px + 126 -1.456791 7 Li pz 66 1.407445 5 Li px + 28 -1.400307 1 Li dyz 25 1.352614 1 Li dxy + 95 -1.160045 6 Li px 146 1.113297 7 Li dzz + 29 -1.105480 1 Li dzz 145 1.103084 7 Li dyz - Vector 97 Occ=0.000000D+00 E= 4.876580D-01 - MO Center= 1.1D-01, 6.0D-01, 1.2D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.877151D-01 + MO Center= 1.1D-01, 6.1D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.590989 6 Li s 42 -2.566062 3 H s - 149 2.482682 8 H s 33 2.423113 2 H s - 53 2.404064 4 H s 43 2.101479 3 H s - 112 2.094805 6 Li dxx 117 2.086825 6 Li dzz - 95 -1.992374 6 Li px 32 -1.980784 2 H s + 102 2.589826 6 Li s 42 -2.572087 3 H s + 149 2.488452 8 H s 33 2.407396 2 H s + 53 2.388032 4 H s 43 2.106244 3 H s + 112 2.097142 6 Li dxx 117 2.088965 6 Li dzz + 95 -1.995783 6 Li px 32 -1.970557 2 H s - Vector 98 Occ=0.000000D+00 E= 5.181155D-01 - MO Center= -7.9D-02, -6.3D-01, -6.7D-02, r^2= 9.3D+00 + Vector 98 Occ=0.000000D+00 E= 5.181886D-01 + MO Center= -7.8D-02, -6.2D-01, -6.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.217330 2 H s 52 -3.156522 4 H s - 33 -2.679445 2 H s 53 2.661549 4 H s - 73 2.317968 5 Li s 131 -2.306767 7 Li s - 123 -1.507002 7 Li s 65 1.490770 5 Li s - 69 -1.139478 5 Li s 127 1.138683 7 Li s + 32 3.222026 2 H s 52 -3.161449 4 H s + 33 -2.677091 2 H s 53 2.659712 4 H s + 73 2.322204 5 Li s 131 -2.310986 7 Li s + 123 -1.509123 7 Li s 65 1.492986 5 Li s + 69 -1.139031 5 Li s 127 1.137913 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.429789D-01 + MO Center= 2.2D-02, 5.6D-01, 2.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.080446 6 Li s 14 9.683887 1 Li s + 43 -2.818159 3 H s 95 -2.829112 6 Li px + 97 -2.789999 6 Li pz 7 -2.751138 1 Li px + 9 -2.711498 1 Li pz 42 2.704940 3 H s + 149 -2.695423 8 H s 150 2.705662 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.786401D-01 + MO Center= 4.2D-02, 9.7D-02, 1.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.742151 2 H s 53 2.739192 4 H s + 6 2.611128 1 Li s 94 2.560027 6 Li s + 98 -1.634688 6 Li s 112 -1.349152 6 Li dxx + 117 -1.333779 6 Li dzz 102 1.283710 6 Li s + 29 -1.200998 1 Li dzz 24 -1.185824 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.888405D-01 + MO Center= 3.6D-02, 1.4D+00, 7.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.773940 5 Li s 123 -1.735674 7 Li s + 131 -1.726459 7 Li s 65 1.692160 5 Li s + 88 -1.015292 5 Li dzz 141 1.019985 7 Li dxx + 32 0.989277 2 H s 68 -0.977135 5 Li pz + 124 0.962692 7 Li px 52 -0.940872 4 H s + + Vector 102 Occ=0.000000D+00 E= 7.158430D-01 + MO Center= -6.9D-02, 3.6D-01, -7.3D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.834550 1 Li s 14 2.801712 1 Li s + 94 2.570483 6 Li s 73 -2.118748 5 Li s + 131 -2.084705 7 Li s 27 -1.911498 1 Li dyy + 8 -1.818822 1 Li py 29 -1.757570 1 Li dzz + 24 -1.725406 1 Li dxx 126 -1.593483 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.286985D-01 + MO Center= 1.4D-02, -9.9D-01, 1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.331773 2 H s 52 -3.296720 4 H s + 24 0.721147 1 Li dxx 117 0.680640 6 Li dzz + 29 -0.668132 1 Li dzz 112 -0.661827 6 Li dxx + 125 0.652823 7 Li py 67 -0.639755 5 Li py + 97 -0.546065 6 Li pz 7 0.543038 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.631483D-01 + MO Center= 1.3D-02, -1.0D+00, 6.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.940013 1 Li px 9 -0.934272 1 Li pz + 24 0.898889 1 Li dxx 29 -0.863713 1 Li dzz + 112 0.779241 6 Li dxx 117 -0.766419 6 Li dzz + 97 0.653792 6 Li pz 95 -0.644423 6 Li px + 57 0.636839 4 H px 39 -0.627870 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.745645D-01 + MO Center= 5.2D-02, -9.1D-01, 3.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.434077 1 Li s 102 -2.946586 6 Li s + 94 2.157658 6 Li s 7 -1.355480 1 Li px + 9 -1.335495 1 Li pz 95 -1.179873 6 Li px + 97 -1.169768 6 Li pz 10 0.881231 1 Li s + 24 -0.821602 1 Li dxx 29 -0.814848 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.165922D-01 + MO Center= 1.0D-01, 2.3D+00, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.823376 3 H pz 156 0.826712 8 H pz + 154 -0.792778 8 H px 47 0.788487 3 H px + 9 -0.484334 1 Li pz 7 0.429303 1 Li px + 126 -0.358336 7 Li pz 66 0.344134 5 Li px + 95 -0.335336 6 Li px 29 -0.327193 1 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.223619D-01 + MO Center= 1.2D-01, 2.0D+00, 1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.809785 1 Li s 7 -1.152312 1 Li px + 9 -1.117827 1 Li pz 102 -1.058844 6 Li s + 73 -0.873880 5 Li s 131 -0.864793 7 Li s + 155 0.807362 8 H py 32 0.782540 2 H s + 149 -0.784834 8 H s 52 0.749173 4 H s + + Vector 108 Occ=0.000000D+00 E= 8.363446D-01 + MO Center= 6.7D-02, 2.1D+00, 7.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.881946 6 Li s 32 -1.287473 2 H s + 52 -1.283134 4 H s 73 -1.157114 5 Li s + 131 -1.155310 7 Li s 42 -1.028583 3 H s + 10 0.990705 1 Li s 48 0.917691 3 H py + 69 -0.888012 5 Li s 127 -0.882353 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.482025D-01 + MO Center= -1.4D-02, -3.5D-01, 3.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.971796 2 H s 52 2.824045 4 H s + 123 -1.282877 7 Li s 33 -1.241191 2 H s + 53 -1.189854 4 H s 65 -1.186693 5 Li s + 94 -0.968715 6 Li s 95 0.925845 6 Li px + 97 0.911513 6 Li pz 69 0.588352 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.697248D-01 + MO Center= -1.5D-02, -5.9D-01, 2.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.155568 4 H s 32 3.083952 2 H s + 123 -2.595998 7 Li s 65 2.526045 5 Li s + 142 1.119224 7 Li dxy 87 -1.109911 5 Li dyz + 125 1.101926 7 Li py 67 -1.087376 5 Li py + 53 1.045476 4 H s 33 -0.974389 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.926633D-01 + MO Center= 5.9D-02, -4.6D-01, -4.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.741956 5 Li s 123 2.623014 7 Li s + 52 -1.191144 4 H s 32 -1.041627 2 H s + 83 -0.883252 5 Li dxx 146 -0.845524 7 Li dzz + 87 -0.828541 5 Li dyz 88 -0.811017 5 Li dzz + 141 -0.791756 7 Li dxx 142 -0.767240 7 Li dxy + + Vector 112 Occ=0.000000D+00 E= 1.095417D+00 + MO Center= -1.6D-01, 3.6D-01, -5.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.862686 7 Li dyz 78 0.845716 5 Li dxy + 136 -0.786717 7 Li dxy 81 0.748183 5 Li dyz + 145 0.480816 7 Li dyz 84 -0.473387 5 Li dxy + 142 0.419923 7 Li dxy 87 -0.398782 5 Li dyz + 140 0.372229 7 Li dzz 77 -0.368728 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.108696D+00 + MO Center= -6.1D-02, 3.4D-01, -1.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.925747 5 Li dxy 139 0.905315 7 Li dyz + 81 0.801864 5 Li dyz 136 0.799763 7 Li dxy + 98 -0.749913 6 Li s 84 -0.534678 5 Li dxy + 145 -0.528475 7 Li dyz 148 -0.507009 8 H s + 41 0.461788 3 H s 43 -0.444756 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.112705D+00 + MO Center= 4.7D-03, 8.6D-02, 9.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031110 2 H s 53 -0.997694 4 H s + 123 -0.777723 7 Li s 65 0.772275 5 Li s + 97 -0.766452 6 Li pz 95 0.762130 6 Li px + 32 0.751784 2 H s 52 -0.744491 4 H s + 141 0.650259 7 Li dxx 88 -0.633298 5 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.117018D+00 + MO Center= -3.5D-01, -6.2D-03, -2.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.855967 5 Li dxy 145 -0.859226 7 Li dyz + 33 -0.798109 2 H s 9 0.786837 1 Li pz + 7 -0.776610 1 Li px 139 0.766823 7 Li dyz + 78 -0.760223 5 Li dxy 53 0.700230 4 H s + 140 0.626826 7 Li dzz 77 -0.611940 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.119990D+00 + MO Center= 7.4D-02, 5.3D-02, -2.2D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.841441 6 Li s 10 -1.035828 1 Li s + 79 0.881312 5 Li dxz 137 0.851764 7 Li dxz + 53 -0.762635 4 H s 33 -0.686897 2 H s + 102 -0.640679 6 Li s 14 -0.557203 1 Li s + 73 0.559078 5 Li s 131 0.543373 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.129747D+00 + MO Center= -3.5D-01, -2.6D-01, -4.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.546588 1 Li s 6 1.084328 1 Li s + 98 -0.957022 6 Li s 102 -0.839541 6 Li s + 84 -0.637499 5 Li dxy 78 0.623702 5 Li dxy + 145 -0.599240 7 Li dyz 11 0.590262 1 Li px + 139 0.591435 7 Li dyz 13 0.571756 1 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.136472D+00 + MO Center= -1.6D-01, 1.1D-01, -1.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.714621 5 Li s 123 -1.669626 7 Li s + 137 -1.232447 7 Li dxz 79 1.214141 5 Li dxz + 127 -1.200041 7 Li s 69 1.183689 5 Li s + 131 0.978697 7 Li s 73 -0.908433 5 Li s + 143 0.849400 7 Li dxz 85 -0.831059 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.141690D+00 + MO Center= 1.4D-01, -7.6D-01, 6.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.010353 6 Li s 33 1.848784 2 H s + 53 1.823868 4 H s 10 -1.606908 1 Li s + 14 1.575265 1 Li s 73 -1.421469 5 Li s + 102 1.359955 6 Li s 131 -1.359209 7 Li s + 123 -0.719518 7 Li s 65 -0.625516 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.156777D+00 + MO Center= 1.9D-01, -1.2D+00, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.104558 6 Li s 6 -2.433514 1 Li s + 115 -1.383768 6 Li dyy 10 -1.129569 1 Li s + 27 1.116085 1 Li dyy 114 1.072188 6 Li dxz + 108 -0.928407 6 Li dxz 26 -0.866073 1 Li dxz + 106 -0.779252 6 Li dxx 111 -0.768885 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.166498D+00 + MO Center= 6.1D-01, -9.2D-01, 6.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.577420 2 H s 53 -1.558165 4 H s + 131 1.110317 7 Li s 73 -1.098777 5 Li s + 123 -1.033503 7 Li s 65 1.008423 5 Li s + 127 -0.985823 7 Li s 110 -0.980088 6 Li dyz + 107 0.968432 6 Li dxy 69 0.940482 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.176893D+00 + MO Center= -7.5D-01, -1.3D+00, -7.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.152701 1 Li dyz 19 1.067224 1 Li dxy + 28 0.957330 1 Li dyz 25 -0.883474 1 Li dxy + 33 0.864932 2 H s 123 -0.851961 7 Li s + 53 -0.796849 4 H s 65 0.741642 5 Li s + 131 0.571778 7 Li s 73 -0.553757 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.180844D+00 + MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.287966 6 Li s 98 2.056301 6 Li s + 69 -1.429368 5 Li s 127 -1.414449 7 Li s + 26 -1.192673 1 Li dxz 20 1.157137 1 Li dxz + 6 -1.144637 1 Li s 107 0.964085 6 Li dxy + 110 0.929563 6 Li dyz 102 -0.860015 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.186061D+00 + MO Center= -5.3D-01, -1.0D+00, -5.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.746272 1 Li s 69 -1.590243 5 Li s + 127 -1.557410 7 Li s 65 -1.379904 5 Li s + 6 1.306659 1 Li s 123 -1.312999 7 Li s + 19 -0.994596 1 Li dxy 94 -0.921666 6 Li s + 22 -0.900880 1 Li dyz 14 -0.887716 1 Li s + + Vector 125 Occ=0.000000D+00 E= 1.199595D+00 + MO Center= 4.4D-01, -9.6D-01, 4.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.338916 1 Li s 65 1.306275 5 Li s + 123 1.300113 7 Li s 94 1.016453 6 Li s + 108 0.921437 6 Li dxz 32 0.792090 2 H s + 52 0.795913 4 H s 10 0.763852 1 Li s + 114 -0.731429 6 Li dxz 107 0.716194 6 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.209074D+00 + MO Center= -5.0D-01, -7.3D-01, -4.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.094959 7 Li s 65 1.041189 5 Li s + 32 0.910323 2 H s 52 0.888139 4 H s + 19 -0.766801 1 Li dxy 22 -0.763029 1 Li dyz + 94 0.637250 6 Li s 78 -0.583490 5 Li dxy + 139 -0.579289 7 Li dyz 53 -0.560322 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.249342D+00 + MO Center= 5.2D-01, -8.4D-01, 4.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.621428 5 Li s 123 -2.544274 7 Li s + 83 -1.106781 5 Li dxx 146 1.085298 7 Li dzz + 86 -1.012305 5 Li dyy 144 0.982679 7 Li dyy + 88 -0.957208 5 Li dzz 141 0.934832 7 Li dxx + 110 0.827543 6 Li dyz 107 -0.811551 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.275206D+00 + MO Center= -8.5D-01, -1.0D+00, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.458055 7 Li s 65 -1.305852 5 Li s + 23 -0.746751 1 Li dzz 18 0.730326 1 Li dxx + 19 0.721474 1 Li dxy 22 -0.710094 1 Li dyz + 53 0.614224 4 H s 33 -0.611141 2 H s + 141 -0.578883 7 Li dxx 144 -0.547739 7 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.283198D+00 + MO Center= -1.5D-01, -1.0D+00, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.033384 5 Li s 123 3.027358 7 Li s + 20 1.329704 1 Li dxz 10 -1.227031 1 Li s + 14 1.116648 1 Li s 108 1.104632 6 Li dxz + 86 -1.023435 5 Li dyy 144 -1.024309 7 Li dyy + 69 0.988380 5 Li s 127 0.975209 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.311340D+00 + MO Center= 1.3D-01, 2.4D+00, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.320464 3 H s 148 -6.350195 8 H s + 47 2.820428 3 H px 154 2.820033 8 H px + 49 2.782716 3 H pz 156 2.782898 8 H pz + 6 -2.050556 1 Li s 94 1.791632 6 Li s + 102 -1.361710 6 Li s 14 1.327379 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.332283D+00 + MO Center= 2.0D-01, -8.2D-01, 3.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.409990 7 Li s 65 -1.230440 5 Li s + 138 -0.712108 7 Li dyy 146 -0.663441 7 Li dzz + 80 0.659903 5 Li dyy 141 -0.658972 7 Li dxx + 106 0.634537 6 Li dxx 111 -0.634130 6 Li dzz + 83 0.587160 5 Li dxx 88 0.584170 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.340568D+00 + MO Center= 7.8D-02, -5.3D-01, -5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.390092 5 Li s 123 2.299259 7 Li s + 6 1.697559 1 Li s 94 1.383567 6 Li s + 83 -1.114557 5 Li dxx 88 -1.118033 5 Li dzz + 146 -1.074960 7 Li dzz 141 -1.065132 7 Li dxx + 80 -0.940434 5 Li dyy 138 -0.886172 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.454406D+00 + MO Center= -2.1D-01, -2.6D-01, -1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.037877 7 Li s 65 12.896560 5 Li s + 6 10.397753 1 Li s 94 7.671141 6 Li s + 141 -4.351316 7 Li dxx 144 -4.358535 7 Li dyy + 86 -4.314658 5 Li dyy 88 -4.309771 5 Li dzz + 146 -4.325036 7 Li dzz 83 -4.272319 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.485088D+00 + MO Center= -1.1D-01, 4.6D-01, -1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.630760 5 Li s 123 -16.602634 7 Li s + 86 -5.528521 5 Li dyy 88 -5.491243 5 Li dzz + 144 5.513830 7 Li dyy 83 -5.461840 5 Li dxx + 141 5.478513 7 Li dxx 146 5.461277 7 Li dzz + 61 -2.845174 5 Li s 119 2.840243 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.527813D+00 + MO Center= 8.3D-01, -1.1D+00, 8.0D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.881898 6 Li s 65 -8.132268 5 Li s + 123 -8.060578 7 Li s 112 -7.172572 6 Li dxx + 117 -7.165133 6 Li dzz 115 -6.982098 6 Li dyy + 6 5.839545 1 Li s 90 -3.584544 6 Li s + 109 -3.530766 6 Li dyy 106 -3.393974 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.544889D+00 + MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.835882 1 Li s 94 -8.955550 6 Li s + 24 -7.358750 1 Li dxx 29 -7.349654 1 Li dzz + 27 -7.009661 1 Li dyy 65 -5.416125 5 Li s + 123 -5.265439 7 Li s 2 -3.634753 1 Li s + 21 -3.596285 1 Li dyy 18 -3.453994 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.243827D+00 + MO Center= 1.4D-01, 2.7D+00, 1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.518457 1 Li s 73 -1.983991 5 Li s + 131 -1.979441 7 Li s 148 1.594742 8 H s + 41 1.464279 3 H s 42 -1.259616 3 H s + 102 1.259958 6 Li s 149 -1.227807 8 H s + 147 -1.137689 8 H s 40 -1.111393 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.323276D+00 + MO Center= 1.3D-01, 2.6D+00, 1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.676112 3 H s 148 -3.622584 8 H s + 102 3.360686 6 Li s 14 -2.962831 1 Li s + 42 -2.166780 3 H s 149 2.104709 8 H s + 43 1.691704 3 H s 150 -1.619675 8 H s + 40 -1.117912 3 H s 147 1.086980 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.380539D+00 + MO Center= 2.0D-02, -1.2D+00, 1.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.193989 2 H s 52 -3.176816 4 H s + 31 -2.031631 2 H s 51 2.026678 4 H s + 33 -1.294984 2 H s 53 1.301145 4 H s + 30 1.170662 2 H s 50 -1.167986 4 H s + 67 -0.520674 5 Li py 125 0.522924 7 Li py + + Vector 140 Occ=0.000000D+00 E= 2.384538D+00 + MO Center= 1.8D-02, -1.1D+00, 3.6D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.815594 2 H s 52 2.814186 4 H s + 53 -2.029948 4 H s 31 -2.016893 2 H s + 33 -2.024350 2 H s 51 -2.020954 4 H s + 30 1.173500 2 H s 50 1.176225 4 H s + 6 0.985804 1 Li s 69 0.785894 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.199958D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.646288 3 H s 148 0.646140 8 H s + 14 0.535323 1 Li s 44 0.525772 3 H px + 46 0.519077 3 H pz 151 -0.519462 8 H px + 153 -0.512458 8 H pz 42 -0.468532 3 H s + 73 -0.457745 5 Li s 131 -0.457086 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.590434D+00 + MO Center= 1.4D-01, 2.6D+00, 1.6D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.972680 5 Li s 123 -0.960701 7 Li s + 153 0.612628 8 H pz 151 -0.604194 8 H px + 46 0.597378 3 H pz 44 -0.589672 3 H px + 88 -0.330083 5 Li dzz 156 -0.330348 8 H pz + 49 -0.325817 3 H pz 154 0.325823 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.648075D+00 + MO Center= 1.6D-01, 2.5D+00, 1.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.592654 5 Li s 123 1.599283 7 Li s + 6 -0.887324 1 Li s 152 0.891699 8 H py + 45 0.804859 3 H py 88 -0.689224 5 Li dzz + 141 -0.684181 7 Li dxx 146 -0.681581 7 Li dzz + 83 -0.674837 5 Li dxx 86 -0.578120 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.759899D+00 + MO Center= 1.2D-02, -1.1D+00, 1.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.313076 2 H s 52 -1.303994 4 H s + 35 -0.662655 2 H py 55 0.652255 4 H py + 65 0.614111 5 Li s 123 -0.604510 7 Li s + 38 0.486277 2 H py 58 -0.479497 4 H py + 56 0.454290 4 H pz 34 -0.448352 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.792268D+00 + MO Center= 4.5D-02, -2.4D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.206757 6 Li s 102 -0.793147 6 Li s + 52 -0.771942 4 H s 32 -0.757299 2 H s + 10 0.717927 1 Li s 14 0.639537 1 Li s + 65 0.543453 5 Li s 123 0.534855 7 Li s + 45 -0.522478 3 H py 55 0.518847 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.801047D+00 + MO Center= 1.3D-01, 2.5D+00, 1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.647117 3 H pz 44 0.639133 3 H px + 153 0.632575 8 H pz 151 -0.624868 8 H px + 49 0.480901 3 H pz 47 -0.475024 3 H px + 156 -0.471049 8 H pz 154 0.465507 8 H px + 56 -0.115285 4 H pz 34 0.112049 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.817347D+00 + MO Center= 7.3D-02, 5.2D-01, 7.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.119278 5 Li s 123 1.112220 7 Li s + 6 0.983938 1 Li s 52 -0.971240 4 H s + 32 -0.963814 2 H s 35 0.616912 2 H py + 55 0.616452 4 H py 152 -0.614420 8 H py + 45 0.597279 3 H py 98 0.493367 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.820026D+00 + MO Center= 4.3D-02, 3.2D-02, 1.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.292921 1 Li s 102 -1.001369 6 Li s + 6 -0.701528 1 Li s 7 -0.631018 1 Li px + 54 0.618202 4 H px 9 -0.610593 1 Li pz + 36 0.590939 2 H pz 45 0.533993 3 H py + 152 -0.492994 8 H py 32 0.466963 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.840681D+00 + MO Center= -2.7D-03, -1.1D+00, 3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.805778 2 H pz 54 -0.796236 4 H px + 39 -0.617519 2 H pz 57 0.609802 4 H px + 9 -0.411938 1 Li pz 7 0.391404 1 Li px + 34 0.349648 2 H px 56 -0.317330 4 H pz + 29 -0.261802 1 Li dzz 37 -0.261737 2 H px + + Vector 150 Occ=0.000000D+00 E= 3.901678D+00 + MO Center= 2.2D-02, -1.2D+00, 8.5D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.709095 2 H px 56 -0.712307 4 H pz + 59 0.598697 4 H pz 37 -0.595590 2 H px + 55 0.587218 4 H py 35 -0.578401 2 H py + 58 -0.527176 4 H py 38 0.518883 2 H py + 65 0.467991 5 Li s 123 -0.453045 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.955169D+00 + MO Center= 4.1D-02, -1.2D+00, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.069172 6 Li s 6 0.672225 1 Li s + 56 0.655713 4 H pz 34 0.647558 2 H px + 59 -0.594261 4 H pz 37 -0.586860 2 H px + 36 -0.539435 2 H pz 54 -0.520838 4 H px + 39 0.487854 2 H pz 57 0.471295 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.309611D+00 + MO Center= -3.4D-01, 3.8D-01, 1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.481043 7 Li s 65 -3.103060 5 Li s + 118 -1.222904 7 Li s 60 1.081934 5 Li s + 119 0.965166 7 Li s 141 -0.898312 7 Li dxx + 144 -0.891694 7 Li dyy 146 -0.894459 7 Li dzz + 61 -0.850635 5 Li s 73 -0.824023 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.314108D+00 + MO Center= 1.5D-01, 2.2D-01, -2.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.167659 5 Li s 123 2.760189 7 Li s + 60 -1.172930 5 Li s 94 1.125644 6 Li s + 118 -1.030311 7 Li s 6 -0.972499 1 Li s + 61 0.950885 5 Li s 119 0.838368 7 Li s + 86 -0.787979 5 Li dyy 88 -0.784417 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.335190D+00 + MO Center= -2.3D-01, -1.3D+00, -2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.423609 1 Li s 94 -2.948144 6 Li s + 1 -1.190027 1 Li s 89 0.977789 6 Li s + 2 0.932346 1 Li s 27 -0.894127 1 Li dyy + 24 -0.875782 1 Li dxx 29 -0.877277 1 Li dzz + 65 0.835926 5 Li s 14 0.800266 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.376812D+00 + MO Center= 1.2D-01, -1.5D+00, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.138557 6 Li s 6 2.752705 1 Li s + 89 -1.192628 6 Li s 1 -1.047678 1 Li s + 90 0.976148 6 Li s 2 0.862365 1 Li s + 112 -0.840851 6 Li dxx 117 -0.840880 6 Li dzz + 115 -0.802295 6 Li dyy 106 -0.754135 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.007453D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.661916 8 H s 41 1.651638 3 H s + 47 0.965506 3 H px 154 0.965494 8 H px + 49 0.952628 3 H pz 156 0.952680 8 H pz + 102 -0.941365 6 Li s 14 0.898900 1 Li s + 44 -0.829555 3 H px 151 -0.829643 8 H px alpha - beta orbital overlaps @@ -66069,52 +103451,52 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 8 9 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.876 0.825 0.926 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.876 0.823 0.924 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 20 18 20 - overlap 0.836 0.954 0.643 0.757 0.977 0.883 0.640 0.510 0.702 0.729 + overlap 0.836 0.954 0.643 0.756 0.977 0.883 0.639 0.518 0.708 0.718 alpha 21 22 23 24 25 26 27 28 29 30 - beta 18 19 26 27 25 29 23 29 28 30 - overlap 0.644 0.839 0.790 0.454 0.593 0.588 0.641 0.648 0.713 0.981 + beta 18 19 26 27 25 29 24 29 28 30 + overlap 0.633 0.840 0.788 0.492 0.605 0.591 0.624 0.662 0.745 0.979 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 35 33 36 37 38 40 39 - overlap 0.972 0.810 0.682 0.760 0.645 0.708 0.743 0.871 0.918 0.936 + beta 31 32 33 35 33 37 36 38 40 39 + overlap 0.972 0.820 0.685 0.766 0.607 0.679 0.800 0.846 0.914 0.940 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 50 49 - overlap 0.814 0.793 0.793 0.843 0.908 0.729 0.901 0.660 0.878 0.932 + overlap 0.817 0.796 0.799 0.848 0.902 0.723 0.889 0.649 0.878 0.932 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 56 55 55 58 58 59 60 - overlap 0.693 0.545 0.901 0.906 0.642 0.654 0.763 0.488 0.850 0.940 + beta 51 54 53 56 55 55 58 58 59 60 + overlap 0.700 0.547 0.900 0.906 0.642 0.654 0.560 0.711 0.849 0.941 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 71 69 - overlap 0.718 0.748 0.845 0.854 0.977 0.974 0.975 0.979 0.874 0.881 + overlap 0.718 0.748 0.845 0.853 0.977 0.974 0.975 0.979 0.835 0.881 alpha 71 72 73 74 75 76 77 78 79 80 beta 70 72 73 74 75 76 78 77 79 80 - overlap 0.781 0.948 0.948 0.931 0.961 0.829 0.807 0.814 0.840 0.767 + overlap 0.746 0.948 0.948 0.931 0.961 0.829 0.806 0.811 0.837 0.768 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 85 88 87 89 90 - overlap 0.661 0.723 0.974 0.861 0.944 0.597 0.936 0.667 0.774 0.844 + overlap 0.662 0.723 0.974 0.861 0.943 0.596 0.936 0.665 0.775 0.844 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 95 94 97 96 98 99 100 - overlap 0.983 0.755 0.754 0.741 0.980 0.773 0.989 0.998 0.988 0.993 + overlap 0.983 0.754 0.754 0.738 0.978 0.771 0.989 0.998 0.988 0.993 alpha 101 102 103 104 105 106 107 108 109 110 @@ -66124,22 +103506,22 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 115 113 117 114 116 118 119 122 - overlap 0.999 0.907 0.949 0.945 0.867 0.760 0.651 0.958 0.742 0.869 + overlap 0.999 0.907 0.950 0.945 0.868 0.774 0.665 0.958 0.743 0.868 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 121 124 123 126 125 127 128 129 130 - overlap 0.782 0.879 0.723 0.713 0.922 0.826 0.987 0.988 0.972 0.980 + overlap 0.783 0.878 0.720 0.710 0.924 0.828 0.987 0.989 0.973 0.981 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 137 138 139 140 - overlap 0.985 0.989 0.972 0.998 0.847 0.870 0.996 0.995 0.999 0.999 + overlap 0.985 0.989 0.972 0.998 0.847 0.869 0.996 0.995 0.999 0.999 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 0.999 0.999 0.999 0.999 0.982 0.999 0.878 0.882 0.999 1.000 + overlap 0.999 0.999 0.999 0.999 0.982 0.999 0.862 0.865 0.999 1.000 alpha 151 152 153 154 155 156 @@ -66154,13 +103536,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.10060997 y = -0.74302400 z = -0.10224932 + x = -0.10050847 y = -0.74287776 z = -0.10214728 moments of inertia (a.u.) ------------------ - 414.301617136310 1.505178787615 110.491273765698 - 1.505178787615 500.999989639782 2.023787271721 - 110.491273765698 2.023787271721 410.254959093504 + 414.293942660093 1.502089297956 110.465876353822 + 1.502089297956 500.970739058925 2.020128196286 + 110.465876353822 2.020128196286 410.246098199219 Multipole analysis of the density --------------------------------- @@ -66169,20 +103551,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.410000 1.265214 0.188614 -1.043829 - 1 0 1 0 -0.010029 3.615594 3.420928 -7.046551 - 1 0 0 1 0.421810 1.273892 0.203972 -1.056053 + 1 1 0 0 0.409615 1.263862 0.188497 -1.042745 + 1 0 1 0 -0.009902 3.614878 3.420209 -7.044989 + 1 0 0 1 0.420858 1.272007 0.203814 -1.054963 - 2 2 0 0 -3.194717 -66.423871 -48.321332 111.550485 - 2 1 1 0 1.091078 0.291528 -0.952361 1.751911 - 2 1 0 1 -12.130510 16.757658 22.559670 -51.447838 - 2 0 2 0 -8.353671 -63.199041 -55.807106 110.652476 - 2 0 1 1 1.015254 0.285804 -0.984456 1.713906 - 2 0 0 2 -2.802607 -67.126581 -49.093963 113.417936 + 2 2 0 0 -3.196135 -66.420925 -48.315208 111.539997 + 2 1 1 0 1.089599 0.290445 -0.951893 1.751047 + 2 1 0 1 -12.132867 16.748518 22.552778 -51.434162 + 2 0 2 0 -8.346021 -63.186203 -55.795927 110.636109 + 2 0 1 1 1.013588 0.284397 -0.984115 1.713306 + 2 0 0 2 -2.801773 -67.121819 -49.087747 113.407793 Line search: - step= 1.00 grad=-8.3D-04 hess= 1.5D-04 energy= -29.692690 mode=downhill - new step= 2.82 predicted energy= -29.693176 + step= 1.00 grad=-8.3D-04 hess= 1.5D-04 energy= -29.692684 mode=downhill + new step= 2.83 predicted energy= -29.693175 -------- Step 15 @@ -66196,14 +103578,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.21948509 -1.46739916 -1.20927937 - 2 h 1.0000 -1.06636242 -1.22837098 1.12696299 - 3 h 1.0000 -0.15172112 2.71436985 -0.13388432 - 4 h 1.0000 1.12119786 -1.22045760 -1.08940847 - 5 li 3.0000 1.73380204 0.40501705 -2.03992741 - 6 li 3.0000 1.17130303 -1.52979399 1.14443901 - 7 li 3.0000 -2.01200861 0.38752940 1.77210512 - 8 h 1.0000 0.44802082 2.64929753 0.45795193 + 1 li 3.0000 -1.21990633 -1.46826895 -1.20970978 + 2 h 1.0000 -1.06439462 -1.22732121 1.12506231 + 3 h 1.0000 -0.15134018 2.71397456 -0.13351888 + 4 h 1.0000 1.11931777 -1.21942452 -1.08738283 + 5 li 3.0000 1.73412713 0.40519467 -2.04047701 + 6 li 3.0000 1.17172356 -1.53057838 1.14484882 + 7 li 3.0000 -2.01253344 0.38769089 1.77245010 + 8 h 1.0000 0.44775260 2.64892505 0.45768675 Atomic Mass ----------- @@ -66212,13 +103594,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.0265953193 + Effective nuclear repulsion energy (a.u.) 17.0259913987 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.1868060682 -6.9902878577 -1.2025570190 + -1.1875636075 -6.9952581005 -1.2034082263 NWChem DFT Module @@ -66252,9 +103634,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -66278,7 +103660,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -66290,1982 +103672,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1083.0 - Time prior to 1st pass: 1083.0 + Time after variat. SCF: 75.3 + Time prior to 1st pass: 75.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6929738712 -4.67D+01 1.07D-03 1.89D-04 1087.2 - 1.87D-04 1.66D-04 - d= 0,ls=0.0,diis 2 -29.6929823365 -8.47D-06 1.19D-03 1.59D-04 1091.2 - 1.13D-04 1.03D-04 - d= 0,ls=0.0,diis 3 -29.6931124788 -1.30D-04 7.83D-04 5.02D-05 1095.4 - 5.14D-05 3.37D-05 - d= 0,ls=0.0,diis 4 -29.6931940031 -8.15D-05 3.31D-04 2.67D-05 1099.5 - 3.05D-05 1.75D-05 - d= 0,ls=0.0,diis 5 -29.6932473850 -5.34D-05 2.00D-04 3.17D-06 1103.6 - 1.88D-05 1.25D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6932541597 -6.77D-06 1.58D-04 8.33D-07 1107.9 - 1.28D-05 4.44D-07 - d= 0,ls=0.0,diis 7 -29.6932573589 -3.20D-06 6.87D-05 1.70D-07 1112.2 - 5.61D-06 6.25D-08 - d= 0,ls=0.0,diis 8 -29.6932577307 -3.72D-07 4.88D-05 1.40D-07 1116.3 - 2.91D-06 7.64D-08 - d= 0,ls=0.0,diis 9 -29.6932580299 -2.99D-07 4.01D-05 1.29D-07 1120.4 - 3.76D-06 6.63D-08 - d= 0,ls=0.0,diis 10 -29.6932584367 -4.07D-07 6.06D-05 2.97D-08 1124.7 - 5.10D-06 1.05D-08 - d= 0,ls=0.0,diis 11 -29.6932586530 -2.16D-07 1.20D-05 1.38D-09 1128.6 - 1.13D-06 9.20D-10 - d= 0,ls=0.0,diis 12 -29.6932586602 -7.20D-09 1.75D-06 4.69D-10 1132.7 - 1.72D-07 3.15D-10 + d= 0,ls=0.0,diis 1 -29.6929706628 -4.67D+01 1.09D-03 1.91D-04 75.6 + 1.88D-04 1.68D-04 + d= 0,ls=0.0,diis 2 -29.6929765019 -5.84D-06 1.21D-03 1.63D-04 75.8 + 1.14D-04 1.05D-04 + d= 0,ls=0.0,diis 3 -29.6931126809 -1.36D-04 7.91D-04 5.09D-05 76.0 + 5.20D-05 3.41D-05 + d= 0,ls=0.0,diis 4 -29.6931950757 -8.24D-05 3.35D-04 2.71D-05 76.3 + 3.09D-05 1.78D-05 + d= 0,ls=0.0,diis 5 -29.6932494801 -5.44D-05 2.03D-04 3.21D-06 76.5 + 1.90D-05 1.27D-06 + d= 0,ls=0.0,diis 6 -29.6932563713 -6.89D-06 1.59D-04 8.37D-07 76.7 + 1.29D-05 4.49D-07 + d= 0,ls=0.0,diis 7 -29.6932596088 -3.24D-06 8.51D-05 1.73D-07 76.9 + 6.85D-06 6.39D-08 + d= 0,ls=0.0,diis 8 -29.6932605233 -9.15D-07 7.53D-05 5.08D-08 77.2 + 6.91D-06 2.24D-08 + d= 0,ls=0.0,diis 9 -29.6932609063 -3.83D-07 1.74D-05 9.23D-09 77.4 + 1.43D-06 4.42D-09 + d= 0,ls=0.0,diis 10 -29.6932609337 -2.74D-08 7.12D-06 3.79D-09 77.7 + 5.81D-07 1.69D-09 - Total DFT energy = -29.693258660181 - One electron energy = -72.753922411260 - Coulomb energy = 31.852343207294 - Exchange-Corr. energy = -5.818274775550 - Nuclear repulsion energy = 17.026595319334 + Total DFT energy = -29.693260933738 + One electron energy = -72.753140798867 + Coulomb energy = 31.852294975656 + Exchange-Corr. energy = -5.818406509265 + Nuclear repulsion energy = 17.025991398737 - Numeric. integr. density = 15.000008339027 + Numeric. integr. density = 15.000008078100 - Total iterative time = 49.7s + Total iterative time = 2.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.786415D+00 + Vector 1 Occ=1.000000D+00 E=-1.786396D+00 MO Center= -2.0D+00, 3.9D-01, 1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587180 7 Li s 119 0.436297 7 Li s + 118 0.587181 7 Li s 119 0.436294 7 Li s + 123 0.089877 7 Li s 144 -0.036183 7 Li dyy + 141 -0.035503 7 Li dxx 146 -0.035270 7 Li dzz + 73 0.033425 5 Li s 131 -0.026271 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.785978D+00 + Vector 2 Occ=1.000000D+00 E=-1.785974D+00 MO Center= 1.7D+00, 4.1D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587184 5 Li s 61 0.436269 5 Li s + 60 0.587185 5 Li s 61 0.436266 5 Li s + 65 0.090027 5 Li s 86 -0.036249 5 Li dyy + 88 -0.035578 5 Li dzz 83 -0.035291 5 Li dxx + 131 0.033467 7 Li s 73 -0.026418 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765193D+00 + Vector 3 Occ=1.000000D+00 E=-1.765104D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587932 6 Li s 90 0.430814 6 Li s + 89 0.587930 6 Li s 90 0.430826 6 Li s + 94 0.129885 6 Li s 112 -0.048898 6 Li dxx + 117 -0.048866 6 Li dzz 115 -0.047373 6 Li dyy + 102 -0.031199 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759520D+00 + Vector 4 Occ=1.000000D+00 E=-1.759468D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588133 1 Li s 2 0.431516 1 Li s + 1 0.588133 1 Li s 2 0.431514 1 Li s + 6 0.118959 1 Li s 24 -0.046710 1 Li dxx + 29 -0.046669 1 Li dzz 27 -0.045689 1 Li dyy + 14 -0.032759 1 Li s 10 0.026322 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.933482D-01 + Vector 5 Occ=1.000000D+00 E=-3.934097D-01 MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.244041 8 H s 41 0.241370 3 H s - 42 0.205370 3 H s 149 0.189973 8 H s - 40 0.180991 3 H s 147 0.180638 8 H s + 148 0.244047 8 H s 41 0.241387 3 H s + 42 0.205252 3 H s 149 0.189860 8 H s + 40 0.181063 3 H s 147 0.180715 8 H s + 14 -0.117143 1 Li s 73 0.095867 5 Li s + 131 0.095559 7 Li s 102 -0.068534 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.865264D-01 - MO Center= 9.6D-03, -1.1D+00, 1.2D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.865219D-01 + MO Center= 9.9D-03, -1.1D+00, 1.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.234282 2 H s 52 0.233028 4 H s - 94 0.223384 6 Li s 6 0.211922 1 Li s - 31 0.166155 2 H s 51 0.165293 4 H s + 32 0.234343 2 H s 52 0.233168 4 H s + 94 0.223160 6 Li s 6 0.211910 1 Li s + 31 0.166167 2 H s 51 0.165362 4 H s + 65 0.142921 5 Li s 123 0.143331 7 Li s + 30 0.111123 2 H s 50 0.110609 4 H s - Vector 7 Occ=1.000000D+00 E=-2.534507D-01 - MO Center= 2.2D-02, -1.1D+00, 5.0D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.533155D-01 + MO Center= 2.1D-02, -1.1D+00, 5.3D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261199 2 H s 52 -0.262206 4 H s - 31 0.188840 2 H s 51 -0.189593 4 H s - 65 -0.177393 5 Li s 123 0.176697 7 Li s + 32 0.261419 2 H s 52 -0.262361 4 H s + 31 0.188865 2 H s 51 -0.189574 4 H s + 65 -0.177399 5 Li s 123 0.176738 7 Li s + 30 0.122219 2 H s 50 -0.122706 4 H s + 97 0.069942 6 Li pz 95 -0.068712 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.585338D-01 + Vector 8 Occ=1.000000D+00 E=-1.584852D-01 MO Center= -6.7D-01, -1.4D-01, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.529723 6 Li s 14 -0.427865 1 Li s - 10 -0.419511 1 Li s 98 0.324135 6 Li s - 6 -0.258872 1 Li s 94 0.228678 6 Li s - 69 -0.173690 5 Li s 127 -0.171253 7 Li s + 102 0.528449 6 Li s 14 -0.425589 1 Li s + 10 -0.418671 1 Li s 98 0.323010 6 Li s + 6 -0.258727 1 Li s 94 0.228526 6 Li s + 69 -0.173976 5 Li s 127 -0.171461 7 Li s + 150 0.130732 8 H s 65 -0.120536 5 Li s - Vector 9 Occ=0.000000D+00 E=-1.464375D-01 - MO Center= 7.9D-01, 3.1D-01, 9.6D-01, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.464039D-01 + MO Center= 8.0D-01, 3.1D-01, 9.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.343041 1 Li s 127 0.289262 7 Li s - 102 0.282079 6 Li s 69 0.267843 5 Li s - 123 0.171994 7 Li s 65 0.161548 5 Li s + 10 0.342035 1 Li s 127 0.289326 7 Li s + 102 0.285180 6 Li s 69 0.268434 5 Li s + 123 0.171806 7 Li s 65 0.161664 5 Li s + 95 0.148724 6 Li px 97 0.147553 6 Li pz + 43 -0.139676 3 H s 33 -0.131539 2 H s - Vector 10 Occ=0.000000D+00 E=-1.423385D-01 + Vector 10 Occ=0.000000D+00 E=-1.423262D-01 MO Center= -3.0D-01, 1.2D+00, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.472430 7 Li s 73 0.469426 5 Li s - 69 0.460433 5 Li s 127 -0.448952 7 Li s - 65 0.227316 5 Li s 123 -0.221285 7 Li s + 131 -0.474577 7 Li s 73 0.471705 5 Li s + 69 0.460509 5 Li s 127 -0.449425 7 Li s + 65 0.227366 5 Li s 123 -0.221503 7 Li s + 68 -0.138445 5 Li pz 124 0.138193 7 Li px + 67 0.117038 5 Li py 125 -0.114036 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.248087D-01 - MO Center= 5.3D-02, -9.5D-01, 2.7D-02, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-1.247972D-01 + MO Center= 4.6D-02, -9.6D-01, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.802667 6 Li s 73 -0.693862 5 Li s - 131 -0.681723 7 Li s 98 0.670965 6 Li s - 14 0.666420 1 Li s 10 0.300221 1 Li s - 33 -0.275578 2 H s 53 -0.269846 4 H s - 69 -0.253160 5 Li s 127 -0.245071 7 Li s + 102 0.802868 6 Li s 73 -0.696410 5 Li s + 131 -0.684409 7 Li s 14 0.672714 1 Li s + 98 0.668133 6 Li s 10 0.302980 1 Li s + 33 -0.274720 2 H s 53 -0.269079 4 H s + 69 -0.253607 5 Li s 127 -0.245702 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.167788D-01 - MO Center= 1.9D-01, -8.4D-03, 1.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.167466D-01 + MO Center= 1.9D-01, -8.0D-03, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.524371 5 Li s 131 -0.519602 7 Li s - 70 0.322324 5 Li px 130 -0.323137 7 Li pz - 128 -0.187605 7 Li px 72 0.184149 5 Li pz - 126 -0.172011 7 Li pz 66 0.170583 5 Li px + 73 0.530935 5 Li s 131 -0.526762 7 Li s + 70 0.322686 5 Li px 130 -0.323315 7 Li pz + 128 -0.188341 7 Li px 72 0.184788 5 Li pz + 126 -0.171386 7 Li pz 66 0.170074 5 Li px + 9 0.143052 1 Li pz 7 -0.139781 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.158935D-01 - MO Center= -2.2D-01, -1.5D+00, -2.3D-01, r^2= 1.7D+01 + Vector 13 Occ=0.000000D+00 E=-1.158405D-01 + MO Center= -2.1D-01, -1.5D+00, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932244 1 Li s 98 -0.359658 6 Li s - 131 -0.346476 7 Li s 73 -0.333908 5 Li s - 10 0.280657 1 Li s 100 -0.246830 6 Li py - 70 0.227981 5 Li px 130 0.225888 7 Li pz - 150 0.191888 8 H s 12 -0.175040 1 Li py + 14 0.926716 1 Li s 98 -0.360614 6 Li s + 131 -0.342042 7 Li s 73 -0.329735 5 Li s + 10 0.277283 1 Li s 100 -0.247092 6 Li py + 70 0.228684 5 Li px 130 0.226879 7 Li pz + 150 0.192963 8 H s 12 -0.175521 1 Li py - Vector 14 Occ=0.000000D+00 E=-1.007682D-01 + Vector 14 Occ=0.000000D+00 E=-1.007471D-01 MO Center= 2.0D-01, -3.8D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.876267 8 H s 14 0.817558 1 Li s - 43 0.813040 3 H s 98 0.485881 6 Li s - 10 -0.438372 1 Li s 73 -0.388143 5 Li s - 131 -0.372457 7 Li s 104 -0.269262 6 Li py - 6 -0.243894 1 Li s 16 0.222923 1 Li py + 150 -0.876359 8 H s 14 0.817333 1 Li s + 43 0.812783 3 H s 98 0.491086 6 Li s + 10 -0.442006 1 Li s 73 -0.393865 5 Li s + 131 -0.378293 7 Li s 104 -0.268592 6 Li py + 6 -0.243867 1 Li s 16 0.224092 1 Li py - Vector 15 Occ=0.000000D+00 E=-9.050254D-02 + Vector 15 Occ=0.000000D+00 E=-9.048449D-02 MO Center= -2.5D-01, -9.7D-01, -1.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.889540 5 Li s 131 -0.830292 7 Li s - 129 0.450367 7 Li py 71 -0.424217 5 Li py - 69 -0.379138 5 Li s 127 0.358892 7 Li s - 133 0.355727 7 Li py 75 -0.351596 5 Li py - 33 0.345405 2 H s 72 -0.341249 5 Li pz + 73 0.901850 5 Li s 131 -0.846549 7 Li s + 129 0.450812 7 Li py 71 -0.425985 5 Li py + 69 -0.378564 5 Li s 127 0.359852 7 Li s + 133 0.354479 7 Li py 75 -0.350864 5 Li py + 33 0.346207 2 H s 72 -0.340583 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.892455D-02 - MO Center= 3.6D-01, 2.7D+00, 2.6D-01, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-8.888862D-02 + MO Center= 3.5D-01, 2.7D+00, 2.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.046674 1 Li s 131 -1.802546 7 Li s - 73 -1.752207 5 Li s 98 1.065971 6 Li s - 53 -0.716153 4 H s 33 -0.711633 2 H s - 150 -0.628722 8 H s 127 0.596973 7 Li s - 69 0.570100 5 Li s 16 0.543414 1 Li py + 14 3.031412 1 Li s 131 -1.795031 7 Li s + 73 -1.745691 5 Li s 98 1.069836 6 Li s + 53 -0.717396 4 H s 33 -0.713651 2 H s + 150 -0.631029 8 H s 127 0.597105 7 Li s + 69 0.571437 5 Li s 16 0.539366 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.900113D-02 - MO Center= 1.6D+00, -9.8D-01, 1.6D+00, r^2= 3.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.897244D-02 + MO Center= 1.6D+00, -9.7D-01, 1.6D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.201179 1 Li s 102 -4.634603 6 Li s - 98 1.644013 6 Li s 131 -1.135736 7 Li s - 73 -1.126435 5 Li s 15 0.793845 1 Li px - 17 0.786438 1 Li pz 104 -0.530470 6 Li py - 12 -0.513141 1 Li py 10 -0.496723 1 Li s + 14 6.270716 1 Li s 102 -4.761065 6 Li s + 98 1.651090 6 Li s 131 -1.107670 7 Li s + 73 -1.097640 5 Li s 15 0.803704 1 Li px + 17 0.796177 1 Li pz 104 -0.541791 6 Li py + 12 -0.514527 1 Li py 10 -0.501353 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.710448D-02 - MO Center= -8.1D-01, -4.0D-01, -8.0D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.705571D-02 + MO Center= -8.1D-01, -4.1D-01, -8.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.721200 6 Li s 131 -3.266395 7 Li s - 73 -3.241183 5 Li s 14 2.664785 1 Li s - 10 1.167776 1 Li s 98 -1.069079 6 Li s - 53 -0.937168 4 H s 33 -0.932201 2 H s - 69 0.846722 5 Li s 127 0.845043 7 Li s + 102 3.761924 6 Li s 131 -3.283081 7 Li s + 73 -3.258543 5 Li s 14 2.654036 1 Li s + 10 1.160608 1 Li s 98 -1.054072 6 Li s + 53 -0.944937 4 H s 33 -0.939867 2 H s + 69 0.852170 5 Li s 127 0.850461 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.077276D-02 - MO Center= 4.6D-01, -1.2D-01, 5.1D-01, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.068393D-02 + MO Center= 4.7D-01, -1.7D-01, 5.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.099709 2 H s 53 -1.085797 4 H s - 127 -1.025739 7 Li s 69 1.011994 5 Li s - 105 -0.768237 6 Li pz 103 0.759661 6 Li px - 130 0.735965 7 Li pz 70 -0.709361 5 Li px - 73 -0.693704 5 Li s 131 0.649553 7 Li s + 33 1.110838 2 H s 53 -1.094827 4 H s + 127 -1.025988 7 Li s 69 1.012709 5 Li s + 73 -0.812373 5 Li s 105 -0.780915 6 Li pz + 103 0.771881 6 Li px 131 0.769349 7 Li s + 130 0.739524 7 Li pz 70 -0.713047 5 Li px - Vector 20 Occ=0.000000D+00 E=-7.025242D-02 - MO Center= -1.5D+00, -1.4D+00, -1.4D+00, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.020737D-02 + MO Center= -1.5D+00, -1.4D+00, -1.5D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.439040 1 Li s 102 -1.650439 6 Li s - 150 -0.931654 8 H s 43 0.794379 3 H s - 53 -0.702365 4 H s 33 -0.689547 2 H s - 131 0.535715 7 Li s 10 -0.514838 1 Li s - 73 0.481711 5 Li s 16 0.371347 1 Li py + 14 2.422335 1 Li s 102 -1.608061 6 Li s + 150 -0.933370 8 H s 43 0.795817 3 H s + 53 -0.704956 4 H s 33 -0.689114 2 H s + 10 -0.526355 1 Li s 131 0.525306 7 Li s + 73 0.469772 5 Li s 16 0.374505 1 Li py - Vector 21 Occ=0.000000D+00 E=-6.921719D-02 - MO Center= 2.4D-01, -2.6D-01, 1.9D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.918015D-02 + MO Center= 2.4D-01, -2.6D-01, 1.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.758639 6 Li s 14 -3.765588 1 Li s - 10 -1.627958 1 Li s 104 1.609208 6 Li py - 16 -1.309584 1 Li py 43 -1.063928 3 H s - 150 1.054540 8 H s 73 -0.788238 5 Li s - 70 -0.768709 5 Li px 130 -0.757708 7 Li pz + 102 5.774150 6 Li s 14 -3.565238 1 Li s + 10 -1.622580 1 Li s 104 1.616724 6 Li py + 16 -1.280982 1 Li py 43 -1.066452 3 H s + 150 1.057340 8 H s 73 -0.900669 5 Li s + 70 -0.770125 5 Li px 130 -0.758520 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.833752D-02 - MO Center= 6.2D-02, 1.9D+00, 6.9D-02, r^2= 4.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.827072D-02 + MO Center= 2.8D-02, 1.9D+00, 3.6D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.324066 5 Li s 131 -2.282048 7 Li s - 69 -0.991255 5 Li s 127 0.994013 7 Li s - 74 -0.648167 5 Li px 132 -0.630820 7 Li px - 76 0.618420 5 Li pz 134 0.592768 7 Li pz - 133 -0.504977 7 Li py 75 0.490020 5 Li py + 73 2.486667 5 Li s 131 -2.452494 7 Li s + 69 -1.011572 5 Li s 127 1.014424 7 Li s + 74 -0.673613 5 Li px 132 -0.646069 7 Li px + 76 0.634422 5 Li pz 134 0.622868 7 Li pz + 133 -0.474758 7 Li py 75 0.461276 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.349780D-02 - MO Center= -4.3D-01, 1.0D+00, -4.5D-01, r^2= 5.0D+01 + Vector 23 Occ=0.000000D+00 E=-6.339918D-02 + MO Center= -4.3D-01, 9.8D-01, -4.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.317373 5 Li pz 132 -1.197134 7 Li px - 134 -1.129693 7 Li pz 103 -1.053688 6 Li px - 74 1.028984 5 Li px 105 1.006177 6 Li pz - 17 -0.836310 1 Li pz 73 0.773237 5 Li s - 15 0.748342 1 Li px 99 -0.625416 6 Li px + 76 1.314687 5 Li pz 132 -1.201798 7 Li px + 134 -1.100530 7 Li pz 103 -1.048271 6 Li px + 74 1.006887 5 Li px 105 1.003689 6 Li pz + 17 -0.820756 1 Li pz 73 0.808260 5 Li s + 15 0.740421 1 Li px 99 -0.633379 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.296829D-02 - MO Center= 9.7D-01, 2.0D-01, 9.5D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.283679D-02 + MO Center= 9.4D-01, 1.2D-01, 9.3D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.423287 1 Li s 131 -8.606563 7 Li s - 73 -8.543790 5 Li s 102 4.781160 6 Li s - 104 1.793209 6 Li py 132 -1.725423 7 Li px - 76 -1.618919 5 Li pz 74 1.487518 5 Li px - 134 1.418610 7 Li pz 16 1.259156 1 Li py + 14 12.069572 1 Li s 131 -8.437759 7 Li s + 73 -8.366915 5 Li s 102 4.791152 6 Li s + 104 1.765529 6 Li py 132 -1.675199 7 Li px + 76 -1.570442 5 Li pz 74 1.439046 5 Li px + 134 1.374678 7 Li pz 16 1.246727 1 Li py - Vector 25 Occ=0.000000D+00 E=-6.106929D-02 + Vector 25 Occ=0.000000D+00 E=-6.085130D-02 MO Center= -9.3D-01, 1.7D-01, -9.3D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.092243 1 Li s 98 1.691219 6 Li s - 69 -1.198473 5 Li s 127 -1.183947 7 Li s - 76 -0.877263 5 Li pz 132 -0.868366 7 Li px - 14 0.832135 1 Li s 15 0.836280 1 Li px - 73 -0.811654 5 Li s 102 0.813294 6 Li s + 10 2.193259 1 Li s 98 1.695209 6 Li s + 69 -1.241684 5 Li s 14 1.225648 1 Li s + 127 -1.228620 7 Li s 15 0.895104 1 Li px + 76 -0.896457 5 Li pz 131 -0.886726 7 Li s + 132 -0.889281 7 Li px 73 -0.880480 5 Li s - Vector 26 Occ=0.000000D+00 E=-5.860115D-02 - MO Center= -4.0D-01, -2.6D+00, -9.9D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.850407D-02 + MO Center= -5.2D-01, -2.6D+00, -9.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.556811 1 Li px 17 -2.234373 1 Li pz - 105 2.135671 6 Li pz 102 -2.001490 6 Li s - 103 -1.596718 6 Li px 76 1.138822 5 Li pz - 14 0.836141 1 Li s 131 0.795605 7 Li s - 132 -0.757463 7 Li px 72 0.645055 5 Li pz + 15 2.528647 1 Li px 17 -2.331173 1 Li pz + 105 2.049983 6 Li pz 103 -1.668690 6 Li px + 102 -1.390946 6 Li s 76 1.051421 5 Li pz + 131 0.794758 7 Li s 132 -0.776365 7 Li px + 72 0.635982 5 Li pz 14 0.566452 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.854062D-02 - MO Center= 3.1D-01, -1.0D+00, 8.5D-01, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.841711D-02 + MO Center= 3.9D-01, -9.1D-01, 7.6D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.431310 6 Li s 14 -4.472338 1 Li s - 73 -3.013304 5 Li s 131 -2.959759 7 Li s - 150 2.231978 8 H s 43 -2.167588 3 H s - 103 -1.707009 6 Li px 17 -1.464286 1 Li pz - 132 -1.132311 7 Li px 105 -0.972838 6 Li pz + 102 10.615841 6 Li s 14 -4.487303 1 Li s + 73 -3.104873 5 Li s 131 -3.032337 7 Li s + 150 2.257419 8 H s 43 -2.192032 3 H s + 103 -1.619873 6 Li px 17 -1.320297 1 Li pz + 105 -1.111774 6 Li pz 132 -1.105055 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.218572D-02 - MO Center= -2.3D-01, -9.6D-01, -2.2D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.200558D-02 + MO Center= -2.3D-01, -9.7D-01, -2.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.165075 6 Li s 14 -6.831033 1 Li s - 103 -2.715760 6 Li px 105 -2.669714 6 Li pz - 73 -2.502643 5 Li s 131 -2.492080 7 Li s - 15 -2.309419 1 Li px 17 -2.268555 1 Li pz - 43 -1.573206 3 H s 150 1.425271 8 H s + 102 11.578305 6 Li s 14 -6.723023 1 Li s + 103 -2.619962 6 Li px 105 -2.574224 6 Li pz + 15 -2.273148 1 Li px 73 -2.270088 5 Li s + 131 -2.264651 7 Li s 17 -2.231610 1 Li pz + 43 -1.579248 3 H s 150 1.443229 8 H s - Vector 29 Occ=0.000000D+00 E=-4.941483D-02 + Vector 29 Occ=0.000000D+00 E=-4.924521D-02 MO Center= -1.3D+00, -2.7D+00, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.256145 6 Li s 73 -10.165998 5 Li s - 131 -10.084515 7 Li s 14 9.876329 1 Li s - 16 3.172446 1 Li py 104 2.652085 6 Li py - 76 -1.795064 5 Li pz 132 -1.776560 7 Li px - 15 1.667914 1 Li px 17 1.633795 1 Li pz + 102 11.105953 6 Li s 73 -10.117119 5 Li s + 131 -10.037578 7 Li s 14 9.929947 1 Li s + 16 3.189025 1 Li py 104 2.620903 6 Li py + 76 -1.764619 5 Li pz 132 -1.746532 7 Li px + 15 1.649537 1 Li px 17 1.616016 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.624686D-02 - MO Center= -1.3D-01, -1.4D+00, -1.4D-01, r^2= 7.2D+01 + Vector 30 Occ=0.000000D+00 E=-4.590363D-02 + MO Center= -9.3D-02, -1.4D+00, -1.2D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.495788 5 Li s 131 -4.455652 7 Li s - 134 1.582829 7 Li pz 74 -1.566780 5 Li px - 76 1.295732 5 Li pz 132 -1.248209 7 Li px - 133 -0.762844 7 Li py 75 0.736185 5 Li py - 53 -0.658317 4 H s 33 0.651370 2 H s + 73 4.084264 5 Li s 131 -4.092410 7 Li s + 134 1.457660 7 Li pz 74 -1.435760 5 Li px + 76 1.210065 5 Li pz 132 -1.171282 7 Li px + 133 -0.796074 7 Li py 75 0.779882 5 Li py + 53 -0.718886 4 H s 33 0.708996 2 H s - Vector 31 Occ=0.000000D+00 E=-4.216801D-02 - MO Center= 1.3D-01, -1.1D-02, 1.4D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-4.169187D-02 + MO Center= 1.3D-01, -2.6D-02, 1.5D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.773056 6 Li s 73 -17.632743 5 Li s - 131 -17.498826 7 Li s 14 16.910883 1 Li s - 75 3.461358 5 Li py 133 3.414301 7 Li py - 134 3.073496 7 Li pz 74 3.014334 5 Li px - 16 2.884445 1 Li py 103 -2.683570 6 Li px + 102 18.914338 6 Li s 73 -17.498112 5 Li s + 131 -17.334896 7 Li s 14 16.463420 1 Li s + 75 3.444083 5 Li py 133 3.394573 7 Li py + 134 3.001929 7 Li pz 74 2.948068 5 Li px + 16 2.783743 1 Li py 103 -2.687691 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.989656D-02 - MO Center= 3.9D-01, -2.2D+00, 3.8D-01, r^2= 5.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.968174D-02 + MO Center= 3.4D-01, -2.1D+00, 3.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.439396 7 Li s 73 14.264521 5 Li s - 103 -3.316649 6 Li px 105 3.299020 6 Li pz - 17 3.171717 1 Li pz 15 -3.139656 1 Li px - 133 2.698435 7 Li py 75 -2.677749 5 Li py - 33 2.506206 2 H s 53 -2.512970 4 H s + 131 -14.806982 7 Li s 73 14.617555 5 Li s + 17 3.287314 1 Li pz 103 -3.281970 6 Li px + 105 3.267510 6 Li pz 15 -3.247760 1 Li px + 133 2.766255 7 Li py 75 -2.743618 5 Li py + 69 2.541895 5 Li s 127 -2.553295 7 Li s - Vector 33 Occ=0.000000D+00 E=-3.648953D-02 - MO Center= 2.0D-01, -6.9D-01, 1.8D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.603881D-02 + MO Center= 1.8D-01, -7.0D-01, 1.7D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.570797 6 Li s 14 -17.534899 1 Li s - 104 4.417628 6 Li py 16 -4.209272 1 Li py - 132 -2.789695 7 Li px 76 -2.728486 5 Li pz - 74 -2.567104 5 Li px 134 -2.494975 7 Li pz - 103 -1.580840 6 Li px 105 -1.566858 6 Li pz + 102 17.731782 6 Li s 14 -16.017755 1 Li s + 104 4.332326 6 Li py 16 -4.162316 1 Li py + 132 -2.734052 7 Li px 76 -2.669642 5 Li pz + 74 -2.538109 5 Li px 134 -2.474180 7 Li pz + 98 -1.516069 6 Li s 103 -1.265796 6 Li px - Vector 34 Occ=0.000000D+00 E=-3.392352D-02 - MO Center= 4.7D-01, 5.8D-01, 4.6D-01, r^2= 7.9D+01 + Vector 34 Occ=0.000000D+00 E=-3.325006D-02 + MO Center= 4.8D-01, 4.4D-01, 4.5D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.384250 5 Li s 131 -17.207207 7 Li s - 17 5.414625 1 Li pz 74 -5.403022 5 Li px - 134 5.411795 7 Li pz 15 -5.351084 1 Li px - 75 -2.514588 5 Li py 133 2.456444 7 Li py - 101 1.335042 6 Li pz 99 -1.314784 6 Li px + 73 14.043905 5 Li s 131 -13.879419 7 Li s + 74 -5.032343 5 Li px 17 5.003207 1 Li pz + 134 5.020875 7 Li pz 15 -4.954589 1 Li px + 75 -1.900207 5 Li py 133 1.848085 7 Li py + 105 -1.783111 6 Li pz 103 1.750326 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.075908D-02 - MO Center= 1.8D-01, -7.4D-01, 1.4D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-3.048096D-02 + MO Center= 3.8D-03, -6.8D-01, -1.5D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.166526 1 Li s 102 -30.685193 6 Li s - 17 6.132257 1 Li pz 105 6.138249 6 Li pz - 15 6.022741 1 Li px 103 5.639356 6 Li px - 131 -2.952475 7 Li s 98 2.474660 6 Li s - 10 -2.237654 1 Li s 134 1.098022 7 Li pz + 14 33.009504 1 Li s 102 -29.204453 6 Li s + 17 5.905756 1 Li pz 15 5.855142 1 Li px + 105 5.685999 6 Li pz 103 5.516567 6 Li px + 98 2.705465 6 Li s 10 -2.416827 1 Li s + 131 -2.414019 7 Li s 73 -1.047143 5 Li s - Vector 36 Occ=0.000000D+00 E=-3.038326D-02 - MO Center= -5.8D-01, 1.2D+00, -5.1D-01, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.971022D-02 + MO Center= -5.8D-01, 1.2D+00, -5.3D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.483457 5 Li s 131 -23.242167 7 Li s - 76 5.665285 5 Li pz 132 -5.669296 7 Li px - 103 -5.372089 6 Li px 105 4.768223 6 Li pz - 75 -3.800393 5 Li py 133 3.717555 7 Li py - 134 2.633380 7 Li pz 74 -2.614965 5 Li px + 73 24.665555 5 Li s 131 -24.514416 7 Li s + 76 5.793937 5 Li pz 132 -5.764479 7 Li px + 103 -4.961099 6 Li px 105 4.733192 6 Li pz + 75 -3.860786 5 Li py 133 3.793876 7 Li py + 134 3.174680 7 Li pz 74 -3.096363 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.631415D-02 - MO Center= -1.0D+00, 2.6D-01, 8.9D-01, r^2= 5.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.602013D-02 + MO Center= -1.1D+00, 3.8D-01, 1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.645988 5 Li s 102 -6.010162 6 Li s - 127 5.099409 7 Li s 15 -3.718911 1 Li px - 14 -2.885979 1 Li s 17 2.667780 1 Li pz - 75 -2.537620 5 Li py 129 -2.231573 7 Li py - 33 -1.987287 2 H s 133 1.988552 7 Li py + 73 12.286923 5 Li s 102 -6.045175 6 Li s + 127 5.084626 7 Li s 15 -3.956098 1 Li px + 131 -3.396347 7 Li s 14 -3.048785 1 Li s + 17 2.862574 1 Li pz 75 -2.771354 5 Li py + 133 2.220807 7 Li py 129 -2.206096 7 Li py - Vector 38 Occ=0.000000D+00 E=-2.623387D-02 - MO Center= 9.6D-01, -2.5D-02, -9.8D-01, r^2= 6.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.594242D-02 + MO Center= 1.2D+00, 6.1D-02, -9.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.507361 6 Li s 131 -11.074262 7 Li s - 69 -5.463241 5 Li s 73 -3.661853 5 Li s - 14 3.587999 1 Li s 17 2.627443 1 Li pz - 103 -2.570704 6 Li px 53 2.280168 4 H s - 71 2.130711 5 Li py 127 -2.045861 7 Li s + 131 -12.064295 7 Li s 102 11.354137 6 Li s + 69 -5.441339 5 Li s 14 3.782193 1 Li s + 17 2.814638 1 Li pz 73 -2.728272 5 Li s + 103 -2.670440 6 Li px 53 2.327089 4 H s + 71 2.120109 5 Li py 127 -2.000755 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.492055D-02 - MO Center= -1.0D-01, -6.6D-01, -1.3D-01, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.468661D-02 + MO Center= -7.6D-02, -7.3D-01, -1.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.941315 1 Li s 102 -44.016548 6 Li s - 103 7.108757 6 Li px 15 7.036015 1 Li px - 10 6.999124 1 Li s 17 7.017078 1 Li pz - 105 7.014487 6 Li pz 98 -4.808544 6 Li s - 16 3.386231 1 Li py 11 2.942962 1 Li px + 14 49.708684 1 Li s 102 -45.648416 6 Li s + 103 7.395645 6 Li px 15 7.318060 1 Li px + 17 7.301694 1 Li pz 105 7.304232 6 Li pz + 10 6.761818 1 Li s 98 -4.924013 6 Li s + 16 3.498764 1 Li py 104 -2.945038 6 Li py - Vector 40 Occ=0.000000D+00 E=-2.124542D-02 - MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 6.9D+01 + Vector 40 Occ=0.000000D+00 E=-2.083018D-02 + MO Center= -2.2D-01, -1.5D+00, -2.3D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.821977 1 Li s 73 -13.173594 5 Li s - 131 -13.127323 7 Li s 98 -6.332336 6 Li s - 16 3.982288 1 Li py 10 -3.854644 1 Li s - 15 3.861980 1 Li px 17 3.817522 1 Li pz - 33 3.130550 2 H s 53 3.112118 4 H s + 14 24.636057 1 Li s 73 -13.133354 5 Li s + 131 -13.073953 7 Li s 98 -6.158468 6 Li s + 10 -4.089701 1 Li s 16 3.929745 1 Li py + 15 3.671252 1 Li px 17 3.624745 1 Li pz + 33 3.119148 2 H s 53 3.100104 4 H s - Vector 41 Occ=0.000000D+00 E=-1.097608D-02 - MO Center= -2.9D-01, -5.4D-01, -2.9D-01, r^2= 4.4D+01 + Vector 41 Occ=0.000000D+00 E=-1.082093D-02 + MO Center= -2.8D-01, -5.2D-01, -2.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.445544 6 Li s 131 -8.285600 7 Li s - 73 -8.200807 5 Li s 98 3.438456 6 Li s - 43 2.260750 3 H s 14 1.963530 1 Li s - 104 1.969994 6 Li py 72 -1.649614 5 Li pz - 128 -1.625267 7 Li px 103 -1.514589 6 Li px + 102 13.533454 6 Li s 131 -8.382761 7 Li s + 73 -8.305698 5 Li s 98 3.476753 6 Li s + 43 2.285487 3 H s 14 2.075815 1 Li s + 104 1.984884 6 Li py 72 -1.668566 5 Li pz + 128 -1.643184 7 Li px 103 -1.518742 6 Li px - Vector 42 Occ=0.000000D+00 E=-4.308934D-03 - MO Center= -1.7D-01, 1.6D+00, -1.6D-01, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-4.104594D-03 + MO Center= -1.6D-01, 1.6D+00, -1.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.361568 1 Li s 73 -10.284726 5 Li s - 131 -10.177437 7 Li s 102 6.924159 6 Li s - 10 4.976215 1 Li s 69 -2.821795 5 Li s - 127 -2.818725 7 Li s 134 2.075073 7 Li pz - 74 2.050253 5 Li px 76 -1.834493 5 Li pz + 14 13.559593 1 Li s 73 -10.256648 5 Li s + 131 -10.153979 7 Li s 102 6.688106 6 Li s + 10 4.941638 1 Li s 69 -2.777923 5 Li s + 127 -2.775891 7 Li s 134 2.094653 7 Li pz + 74 2.069903 5 Li px 76 -1.828531 5 Li pz - Vector 43 Occ=0.000000D+00 E= 8.059710D-04 - MO Center= 6.9D-02, -9.3D-01, 8.1D-02, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 9.726349D-04 + MO Center= 7.7D-02, -9.3D-01, 9.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.895945 5 Li s 131 -9.758876 7 Li s - 17 2.828005 1 Li pz 15 -2.810769 1 Li px - 33 -2.539475 2 H s 53 2.508562 4 H s - 75 -1.703356 5 Li py 133 1.677641 7 Li py - 130 1.503290 7 Li pz 70 -1.490001 5 Li px + 73 9.749427 5 Li s 131 -9.608284 7 Li s + 17 2.803206 1 Li pz 15 -2.786669 1 Li px + 33 -2.521474 2 H s 53 2.490187 4 H s + 75 -1.681956 5 Li py 133 1.656016 7 Li py + 130 1.495584 7 Li pz 70 -1.482257 5 Li px - Vector 44 Occ=0.000000D+00 E= 6.380988D-03 + Vector 44 Occ=0.000000D+00 E= 6.469272D-03 MO Center= -5.2D-01, -9.7D-01, -5.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.092053 5 Li s 131 -3.954812 7 Li s - 33 -3.373984 2 H s 53 3.369604 4 H s - 105 1.164443 6 Li pz 103 -1.155217 6 Li px - 72 1.074567 5 Li pz 128 -1.078434 7 Li px - 13 1.001726 1 Li pz 11 -0.978548 1 Li px + 73 4.133322 5 Li s 131 -4.007449 7 Li s + 33 -3.404850 2 H s 53 3.400294 4 H s + 105 1.166689 6 Li pz 103 -1.158181 6 Li px + 72 1.074420 5 Li pz 128 -1.078368 7 Li px + 13 0.997941 1 Li pz 11 -0.975115 1 Li px - Vector 45 Occ=0.000000D+00 E= 7.659106D-03 - MO Center= 4.3D-03, 4.8D-02, 1.2D-03, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 7.897376D-03 + MO Center= -3.4D-03, 9.5D-02, -6.8D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.548193 1 Li s 73 -9.298433 5 Li s - 131 -9.255497 7 Li s 102 3.425059 6 Li s - 98 -2.331274 6 Li s 15 2.072057 1 Li px - 17 2.057047 1 Li pz 75 1.992124 5 Li py - 133 1.976740 7 Li py 134 1.740407 7 Li pz + 14 15.756007 1 Li s 73 -9.467878 5 Li s + 131 -9.415712 7 Li s 102 3.548493 6 Li s + 98 -2.306834 6 Li s 15 2.088752 1 Li px + 17 2.072504 1 Li pz 75 2.023649 5 Li py + 133 2.006104 7 Li py 134 1.775658 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.447620D-02 - MO Center= 4.7D-01, -5.6D-01, 4.8D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.460314D-02 + MO Center= 4.8D-01, -5.6D-01, 4.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.181057 6 Li s 10 -5.341686 1 Li s - 131 -3.370396 7 Li s 127 3.137762 7 Li s - 73 -3.116082 5 Li s 69 3.041070 5 Li s - 11 -2.482187 1 Li px 13 -2.446982 1 Li pz - 98 2.191090 6 Li s 132 -1.677132 7 Li px + 102 7.168138 6 Li s 10 -5.336187 1 Li s + 131 -3.332730 7 Li s 127 3.142938 7 Li s + 73 -3.079738 5 Li s 69 3.047142 5 Li s + 11 -2.479874 1 Li px 13 -2.444858 1 Li pz + 98 2.206461 6 Li s 132 -1.674892 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.714242D-02 - MO Center= -1.9D-01, 5.1D-01, -1.9D-01, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.730365D-02 + MO Center= -1.9D-01, 5.0D-01, -1.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.395291 7 Li s 73 3.374977 5 Li s - 69 -2.840088 5 Li s 127 2.706406 7 Li s - 72 -1.231244 5 Li pz 128 1.178390 7 Li px - 76 1.091844 5 Li pz 130 -1.044109 7 Li pz - 132 -1.046825 7 Li px 70 1.030564 5 Li px + 131 -3.412764 7 Li s 73 3.391757 5 Li s + 69 -2.839495 5 Li s 127 2.704863 7 Li s + 72 -1.236364 5 Li pz 128 1.183307 7 Li px + 76 1.106073 5 Li pz 132 -1.060664 7 Li px + 130 -1.045884 7 Li pz 70 1.032205 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.938071D-02 - MO Center= -5.7D-01, -7.8D-01, -5.5D-01, r^2= 3.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.939344D-02 + MO Center= -5.7D-01, -7.9D-01, -5.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.606293 1 Li s 10 -5.011197 1 Li s - 73 -4.936247 5 Li s 127 -4.745977 7 Li s - 69 -4.678670 5 Li s 131 -4.651796 7 Li s - 98 3.820636 6 Li s 102 3.008160 6 Li s - 53 2.281107 4 H s 33 2.221710 2 H s + 14 8.690581 1 Li s 10 -5.033698 1 Li s + 73 -4.947110 5 Li s 127 -4.731616 7 Li s + 69 -4.666747 5 Li s 131 -4.673025 7 Li s + 98 3.799081 6 Li s 102 2.957444 6 Li s + 53 2.295935 4 H s 33 2.237811 2 H s - Vector 49 Occ=0.000000D+00 E= 3.107979D-02 - MO Center= 5.8D-01, -9.2D-01, 6.0D-01, r^2= 4.0D+01 + Vector 49 Occ=0.000000D+00 E= 3.124389D-02 + MO Center= 5.9D-01, -9.3D-01, 6.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.284606 7 Li s 73 18.594326 5 Li s - 69 -4.069098 5 Li s 127 4.002611 7 Li s - 105 3.884647 6 Li pz 103 -3.848881 6 Li px - 133 3.142894 7 Li py 132 -3.117031 7 Li px - 75 -3.086110 5 Li py 76 3.080225 5 Li pz + 131 -19.352159 7 Li s 73 18.666469 5 Li s + 69 -4.048606 5 Li s 127 3.986198 7 Li s + 105 3.903404 6 Li pz 103 -3.865308 6 Li px + 133 3.159122 7 Li py 132 -3.129870 7 Li px + 75 -3.102519 5 Li py 76 3.093273 5 Li pz - Vector 50 Occ=0.000000D+00 E= 3.206456D-02 - MO Center= -6.0D-01, -1.6D+00, -6.8D-01, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.215213D-02 + MO Center= -5.9D-01, -1.6D+00, -6.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.778713 1 Li s 73 -13.140135 5 Li s - 131 -12.210018 7 Li s 102 7.650741 6 Li s - 98 -6.740719 6 Li s 53 5.635585 4 H s - 33 5.572280 2 H s 10 -5.086096 1 Li s - 16 3.028704 1 Li py 74 2.204121 5 Li px + 14 18.881608 1 Li s 73 -13.211794 5 Li s + 131 -12.284599 7 Li s 102 7.696163 6 Li s + 98 -6.771332 6 Li s 53 5.635852 4 H s + 33 5.572720 2 H s 10 -5.054734 1 Li s + 16 3.043658 1 Li py 74 2.216470 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.633277D-02 - MO Center= 1.7D-01, 3.2D-01, 1.9D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.644128D-02 + MO Center= 1.7D-01, 2.9D-01, 1.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.909826 1 Li s 102 -8.822298 6 Li s - 10 -6.735058 1 Li s 98 5.201010 6 Li s - 43 4.572696 3 H s 150 -4.419470 8 H s - 73 -1.765222 5 Li s 42 -1.715889 3 H s - 149 1.586043 8 H s 131 -1.573311 7 Li s + 14 12.290499 1 Li s 102 -9.005550 6 Li s + 10 -6.704532 1 Li s 98 5.122679 6 Li s + 43 4.544497 3 H s 150 -4.389794 8 H s + 73 -1.864042 5 Li s 42 -1.710699 3 H s + 131 -1.659757 7 Li s 15 1.605655 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.826297D-02 - MO Center= 2.7D-01, -7.2D-01, 3.8D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.834554D-02 + MO Center= 2.8D-01, -7.0D-01, 3.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.781953 1 Li s 98 -5.394472 6 Li s - 73 -3.713193 5 Li s 131 -3.167847 7 Li s - 10 3.102330 1 Li s 102 -2.989227 6 Li s - 15 2.454471 1 Li px 100 -2.453194 6 Li py - 12 2.217011 1 Li py 17 2.208368 1 Li pz + 14 10.538004 1 Li s 98 -5.433999 6 Li s + 73 -3.655327 5 Li s 10 3.169544 1 Li s + 131 -3.114349 7 Li s 102 -2.859074 6 Li s + 100 -2.453524 6 Li py 15 2.427435 1 Li px + 12 2.217726 1 Li py 17 2.183228 1 Li pz - Vector 53 Occ=0.000000D+00 E= 4.009287D-02 - MO Center= -1.6D-01, -2.5D-01, -2.9D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.016778D-02 + MO Center= -1.6D-01, -2.4D-01, -2.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.046380 7 Li s 73 7.911839 5 Li s - 17 3.078535 1 Li pz 15 -2.877232 1 Li px - 74 -2.534384 5 Li px 134 2.502630 7 Li pz - 53 -1.717072 4 H s 33 1.674008 2 H s - 101 1.574061 6 Li pz 72 1.553295 5 Li pz + 131 -8.066882 7 Li s 73 7.935707 5 Li s + 17 3.085112 1 Li pz 15 -2.887127 1 Li px + 74 -2.545376 5 Li px 134 2.512919 7 Li pz + 53 -1.739128 4 H s 33 1.696874 2 H s + 101 1.570206 6 Li pz 72 1.555079 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.689589D-02 - MO Center= -5.2D-01, -4.0D-01, -5.0D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.694655D-02 + MO Center= -5.3D-01, -4.0D-01, -5.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.882788 6 Li s 127 7.571200 7 Li s - 14 -7.340826 1 Li s 69 7.099660 5 Li s - 98 -6.810544 6 Li s 10 -4.705478 1 Li s - 73 -3.373547 5 Li s 131 -3.095381 7 Li s - 12 -2.987215 1 Li py 130 -2.532332 7 Li pz + 102 13.820034 6 Li s 127 7.585691 7 Li s + 14 -7.190980 1 Li s 69 7.088512 5 Li s + 98 -6.777369 6 Li s 10 -4.730180 1 Li s + 73 -3.429633 5 Li s 131 -3.128225 7 Li s + 12 -2.990296 1 Li py 130 -2.542853 7 Li pz - Vector 55 Occ=0.000000D+00 E= 4.728494D-02 + Vector 55 Occ=0.000000D+00 E= 4.731518D-02 MO Center= -7.1D-01, -1.5D+00, -7.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.907855 7 Li s 69 2.782413 5 Li s - 13 2.475805 1 Li pz 11 -2.448200 1 Li px - 73 2.187724 5 Li s 102 1.586632 6 Li s - 33 -1.547547 2 H s 132 -1.525932 7 Li px - 127 -1.364351 7 Li s 76 1.336879 5 Li pz + 131 -2.884049 7 Li s 69 2.839208 5 Li s + 13 2.472437 1 Li pz 11 -2.450334 1 Li px + 73 2.119597 5 Li s 102 1.655041 6 Li s + 33 -1.542020 2 H s 132 -1.530163 7 Li px + 76 1.330356 5 Li pz 127 -1.331883 7 Li s - Vector 56 Occ=0.000000D+00 E= 5.264886D-02 + Vector 56 Occ=0.000000D+00 E= 5.280670D-02 MO Center= 1.2D-01, -1.0D-01, 1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.836315 1 Li s 102 -20.599140 6 Li s - 10 -9.151588 1 Li s 98 6.119019 6 Li s - 43 -3.416376 3 H s 103 3.389644 6 Li px - 105 3.366576 6 Li pz 15 3.243490 1 Li px - 17 3.222356 1 Li pz 127 3.231398 7 Li s + 14 20.865964 1 Li s 102 -20.600034 6 Li s + 10 -9.118610 1 Li s 98 6.141009 6 Li s + 43 -3.413207 3 H s 103 3.393712 6 Li px + 105 3.370606 6 Li pz 15 3.247497 1 Li px + 17 3.227812 1 Li pz 127 3.206550 7 Li s - Vector 57 Occ=0.000000D+00 E= 5.625904D-02 - MO Center= 1.1D-01, 8.3D-02, 7.9D-02, r^2= 2.9D+01 + Vector 57 Occ=0.000000D+00 E= 5.636938D-02 + MO Center= 1.1D-01, 9.3D-02, 7.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.957743 5 Li s 131 -10.638227 7 Li s - 69 -5.280042 5 Li s 53 5.180443 4 H s - 127 5.097744 7 Li s 33 -4.957895 2 H s - 74 -2.190700 5 Li px 134 2.153429 7 Li pz - 15 -1.984102 1 Li px 75 -1.914668 5 Li py + 73 11.150015 5 Li s 131 -10.831509 7 Li s + 69 -5.285974 5 Li s 53 5.179909 4 H s + 127 5.105715 7 Li s 33 -4.957990 2 H s + 74 -2.232038 5 Li px 134 2.195372 7 Li pz + 15 -2.017339 1 Li px 75 -1.943101 5 Li py - Vector 58 Occ=0.000000D+00 E= 5.948436D-02 + Vector 58 Occ=0.000000D+00 E= 5.955480D-02 MO Center= -1.4D-01, -1.5D+00, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.709220 6 Li s 33 6.405828 2 H s - 53 6.238039 4 H s 131 6.166644 7 Li s - 73 5.921994 5 Li s 14 -5.776682 1 Li s - 127 -2.216826 7 Li s 69 -2.047460 5 Li s - 98 -1.721066 6 Li s 43 -1.615276 3 H s + 102 -6.768168 6 Li s 33 6.404422 2 H s + 53 6.237595 4 H s 131 6.191455 7 Li s + 73 5.943662 5 Li s 14 -5.764742 1 Li s + 127 -2.208791 7 Li s 69 -2.040362 5 Li s + 98 -1.709487 6 Li s 43 -1.629004 3 H s - Vector 59 Occ=0.000000D+00 E= 6.920239D-02 - MO Center= -2.3D-01, -3.9D-01, -2.3D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 6.921850D-02 + MO Center= -2.2D-01, -3.8D-01, -2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.807144 6 Li s 14 -20.445249 1 Li s - 10 -3.860890 1 Li s 103 -3.309432 6 Li px - 105 -3.245613 6 Li pz 15 -2.728863 1 Li px - 17 -2.704320 1 Li pz 150 -2.504407 8 H s - 43 2.461559 3 H s 11 -2.231317 1 Li px + 102 22.968980 6 Li s 14 -20.624052 1 Li s + 10 -3.830462 1 Li s 103 -3.334951 6 Li px + 105 -3.271326 6 Li pz 15 -2.756213 1 Li px + 17 -2.731865 1 Li pz 150 -2.525857 8 H s + 43 2.484228 3 H s 11 -2.225684 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.749983D-02 + Vector 60 Occ=0.000000D+00 E= 7.759185D-02 MO Center= 1.6D-01, -6.8D-01, 1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.129850 1 Li s 33 5.370264 2 H s - 53 5.396890 4 H s 98 -4.609816 6 Li s - 73 -3.905890 5 Li s 131 -3.918650 7 Li s - 69 -2.704807 5 Li s 127 -2.682500 7 Li s - 99 1.623291 6 Li px 101 1.610354 6 Li pz + 14 7.998562 1 Li s 33 5.396800 2 H s + 53 5.422055 4 H s 98 -4.629020 6 Li s + 73 -3.909982 5 Li s 131 -3.920405 7 Li s + 69 -2.686204 5 Li s 127 -2.665474 7 Li s + 99 1.622156 6 Li px 101 1.609180 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.086981D-01 + Vector 61 Occ=0.000000D+00 E= 1.087177D-01 MO Center= -2.6D-01, -2.3D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.782817 1 Li s 69 -1.699444 5 Li s - 127 -1.700003 7 Li s 102 1.679097 6 Li s - 43 1.443615 3 H s 14 -0.973181 1 Li s - 130 0.738792 7 Li pz 70 0.724086 5 Li px - 65 0.699127 5 Li s 123 0.701623 7 Li s + 10 1.773898 1 Li s 102 1.701346 6 Li s + 69 -1.692419 5 Li s 127 -1.692900 7 Li s + 43 1.442564 3 H s 14 -0.998632 1 Li s + 130 0.737154 7 Li pz 70 0.722510 5 Li px + 65 0.700058 5 Li s 123 0.702542 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.178652D-01 - MO Center= 7.8D-02, -4.0D-01, 8.9D-02, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.178918D-01 + MO Center= 7.8D-02, -4.0D-01, 8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.413329 8 H s 14 0.977942 1 Li s - 43 -0.979828 3 H s 6 0.610103 1 Li s - 94 0.565846 6 Li s 123 0.550497 7 Li s - 65 0.543205 5 Li s 127 -0.530431 7 Li s - 32 -0.519775 2 H s 52 -0.519636 4 H s + 150 1.414752 8 H s 43 -0.982800 3 H s + 14 0.975936 1 Li s 6 0.611410 1 Li s + 94 0.569149 6 Li s 123 0.550380 7 Li s + 65 0.542996 5 Li s 127 -0.526077 7 Li s + 32 -0.518657 2 H s 52 -0.518364 4 H s - Vector 63 Occ=0.000000D+00 E= 1.225370D-01 - MO Center= -6.8D-02, -2.8D-02, -8.0D-02, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.225805D-01 + MO Center= -6.7D-02, -2.9D-02, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.922240 4 H s 33 0.914107 2 H s - 84 -0.560081 5 Li dxy 145 0.550783 7 Li dyz - 13 -0.519354 1 Li pz 11 0.495116 1 Li px - 83 0.482822 5 Li dxx 146 -0.475930 7 Li dzz - 141 0.411286 7 Li dxx 88 -0.408490 5 Li dzz + 53 -0.922304 4 H s 33 0.914388 2 H s + 84 -0.558952 5 Li dxy 145 0.549948 7 Li dyz + 13 -0.519889 1 Li pz 11 0.495923 1 Li px + 83 0.482668 5 Li dxx 146 -0.475842 7 Li dzz + 141 0.411295 7 Li dxx 88 -0.408550 5 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.442241D-01 + Vector 64 Occ=0.000000D+00 E= 1.442130D-01 MO Center= 1.4D-01, -1.6D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.830042 2 H s 53 -2.818355 4 H s - 142 -0.750470 7 Li dxy 87 0.746601 5 Li dyz - 85 -0.564259 5 Li dxz 143 0.554954 7 Li dxz - 144 -0.506279 7 Li dyy 86 0.502459 5 Li dyy - 97 -0.500815 6 Li pz 95 0.495386 6 Li px + 33 2.837230 2 H s 53 -2.826297 4 H s + 142 -0.750256 7 Li dxy 87 0.746411 5 Li dyz + 85 -0.563959 5 Li dxz 143 0.554705 7 Li dxz + 144 -0.505430 7 Li dyy 86 0.501698 5 Li dyy + 97 -0.501194 6 Li pz 95 0.495625 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.528076D-01 + Vector 65 Occ=0.000000D+00 E= 1.527954D-01 MO Center= -2.5D-01, -4.3D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.367365 2 H s 53 -1.345029 4 H s - 84 -0.837936 5 Li dxy 145 0.827064 7 Li dyz - 9 -0.621496 1 Li pz 7 0.609860 1 Li px - 131 -0.558983 7 Li s 73 0.555189 5 Li s - 142 0.436811 7 Li dxy 87 -0.429869 5 Li dyz + 33 1.376913 2 H s 53 -1.354845 4 H s + 84 -0.837364 5 Li dxy 145 0.826370 7 Li dyz + 9 -0.620457 1 Li pz 7 0.608920 1 Li px + 131 -0.561956 7 Li s 73 0.558347 5 Li s + 142 0.436349 7 Li dxy 144 -0.432412 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.684950D-01 - MO Center= 7.6D-02, -7.4D-01, 5.8D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.685339D-01 + MO Center= 7.5D-02, -7.4D-01, 5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.792253 1 Li s 69 -2.168470 5 Li s - 127 -2.171343 7 Li s 33 1.654502 2 H s - 53 1.658228 4 H s 12 1.250343 1 Li py - 98 1.233595 6 Li s 14 1.048950 1 Li s - 100 1.048453 6 Li py 94 -0.843912 6 Li s + 10 2.781868 1 Li s 69 -2.166426 5 Li s + 127 -2.169354 7 Li s 33 1.661972 2 H s + 53 1.665324 4 H s 12 1.248419 1 Li py + 98 1.221091 6 Li s 14 1.069636 1 Li s + 100 1.045228 6 Li py 94 -0.842034 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.886805D-01 + Vector 67 Occ=0.000000D+00 E= 1.887161D-01 MO Center= -1.1D-01, 1.9D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.845835 5 Li s 131 -1.836512 7 Li s - 33 -1.297007 2 H s 53 1.277332 4 H s - 85 -0.764010 5 Li dxz 143 0.762993 7 Li dxz - 86 -0.744960 5 Li dyy 144 0.744111 7 Li dyy - 123 0.632904 7 Li s 65 -0.628483 5 Li s + 73 1.847147 5 Li s 131 -1.838202 7 Li s + 33 -1.305616 2 H s 53 1.286593 4 H s + 85 -0.761182 5 Li dxz 143 0.760209 7 Li dxz + 86 -0.745333 5 Li dyy 144 0.744253 7 Li dyy + 123 0.634105 7 Li s 65 -0.629848 5 Li s - Vector 68 Occ=0.000000D+00 E= 1.963198D-01 - MO Center= 6.9D-02, -6.2D-01, 7.5D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.962923D-01 + MO Center= 6.5D-02, -6.2D-01, 7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.443201 2 H s 53 -2.434955 4 H s - 143 -0.838189 7 Li dxz 85 0.831254 5 Li dxz - 127 0.834848 7 Li s 69 -0.821635 5 Li s - 130 -0.618238 7 Li pz 28 0.611145 1 Li dyz - 70 0.597911 5 Li px 25 -0.592704 1 Li dxy + 33 2.461383 2 H s 53 -2.452936 4 H s + 143 -0.840263 7 Li dxz 85 0.833378 5 Li dxz + 127 0.828972 7 Li s 69 -0.816270 5 Li s + 28 0.615393 1 Li dyz 130 -0.617678 7 Li pz + 25 -0.597010 1 Li dxy 70 0.597604 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.040472D-01 + Vector 69 Occ=0.000000D+00 E= 2.040192D-01 MO Center= -4.6D-01, -5.3D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.348719 6 Li s 14 -1.411157 1 Li s - 10 -1.001358 1 Li s 6 0.726602 1 Li s - 13 -0.727741 1 Li pz 27 0.728350 1 Li dyy - 11 -0.713408 1 Li px 7 0.697532 1 Li px - 127 0.681063 7 Li s 69 0.677495 5 Li s + 102 2.347462 6 Li s 14 -1.418315 1 Li s + 10 -0.993578 1 Li s 6 0.725336 1 Li s + 13 -0.724666 1 Li pz 27 0.725026 1 Li dyy + 11 -0.710142 1 Li px 7 0.695954 1 Li px + 69 0.677048 5 Li s 127 0.679415 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.058134D-01 - MO Center= -4.6D-01, -1.2D+00, -5.4D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 2.057626D-01 + MO Center= -4.5D-01, -1.2D+00, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.848502 1 Li dxx 29 -0.847082 1 Li dzz - 53 -0.774309 4 H s 28 0.737465 1 Li dyz - 33 0.739675 2 H s 25 -0.658186 1 Li dxy - 112 0.531128 6 Li dxx 117 -0.515102 6 Li dzz - 131 0.511210 7 Li s 73 -0.422568 5 Li s + 24 0.848472 1 Li dxx 29 -0.847158 1 Li dzz + 53 -0.767239 4 H s 28 0.735330 1 Li dyz + 33 0.730554 2 H s 25 -0.655358 1 Li dxy + 112 0.532267 6 Li dxx 117 -0.516393 6 Li dzz + 131 0.509609 7 Li s 73 -0.420347 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.095839D-01 + Vector 71 Occ=0.000000D+00 E= 2.095772D-01 MO Center= 1.2D-01, -1.1D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.238252 2 H s 53 2.179383 4 H s - 69 -1.605226 5 Li s 127 -1.597240 7 Li s - 26 1.117728 1 Li dxz 114 0.910807 6 Li dxz - 102 0.897117 6 Li s 94 -0.852328 6 Li s - 71 0.682705 5 Li py 115 -0.677238 6 Li dyy + 33 2.296689 2 H s 53 2.237371 4 H s + 69 -1.611748 5 Li s 127 -1.604684 7 Li s + 26 1.118332 1 Li dxz 114 0.913570 6 Li dxz + 102 0.908741 6 Li s 94 -0.862706 6 Li s + 71 0.685005 5 Li py 129 0.680304 7 Li py - Vector 72 Occ=0.000000D+00 E= 2.232707D-01 - MO Center= 3.9D-01, -9.1D-01, 3.9D-01, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.232637D-01 + MO Center= 4.0D-01, -9.1D-01, 3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -4.781460 6 Li s 33 4.558073 2 H s - 53 4.530936 4 H s 102 3.739915 6 Li s - 10 -3.199808 1 Li s 73 -3.133842 5 Li s - 131 -3.115404 7 Li s 14 2.912338 1 Li s - 32 1.792658 2 H s 52 1.789255 4 H s + 98 -4.789231 6 Li s 33 4.550477 2 H s + 53 4.523440 4 H s 102 3.750246 6 Li s + 10 -3.184594 1 Li s 73 -3.133364 5 Li s + 131 -3.114945 7 Li s 14 2.900654 1 Li s + 32 1.786100 2 H s 52 1.782679 4 H s - Vector 73 Occ=0.000000D+00 E= 2.279852D-01 - MO Center= -8.0D-02, -7.0D-01, -8.5D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.279596D-01 + MO Center= -8.3D-02, -7.1D-01, -8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.747160 1 Li s 14 -2.861004 1 Li s - 33 -1.764380 2 H s 53 -1.765592 4 H s - 32 -1.366030 2 H s 52 -1.372583 4 H s - 73 1.338652 5 Li s 131 1.333923 7 Li s - 7 0.917741 1 Li px 142 -0.919331 7 Li dxy + 10 3.773084 1 Li s 14 -2.886002 1 Li s + 33 -1.789073 2 H s 53 -1.790135 4 H s + 32 -1.379524 2 H s 52 -1.385910 4 H s + 73 1.363746 5 Li s 131 1.358650 7 Li s + 7 0.921328 1 Li px 142 -0.914174 7 Li dxy - Vector 74 Occ=0.000000D+00 E= 2.555274D-01 - MO Center= -4.7D-01, -4.8D-01, -4.7D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.555318D-01 + MO Center= -4.6D-01, -4.8D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.771257 1 Li s 10 1.280384 1 Li s - 98 1.250409 6 Li s 12 0.871061 1 Li py - 65 0.855232 5 Li s 127 -0.859395 7 Li s - 69 -0.838574 5 Li s 123 0.842253 7 Li s - 26 0.729403 1 Li dxz 52 -0.718593 4 H s + 14 1.763152 1 Li s 10 1.288863 1 Li s + 98 1.267825 6 Li s 127 -0.880814 7 Li s + 12 0.874251 1 Li py 69 -0.859551 5 Li s + 65 0.848907 5 Li s 123 0.835870 7 Li s + 26 0.728098 1 Li dxz 73 -0.717994 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.739486D-01 + Vector 75 Occ=0.000000D+00 E= 2.738825D-01 MO Center= 4.1D-01, -6.2D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.407834 5 Li s 127 -3.318433 7 Li s - 73 -2.774608 5 Li s 131 2.740128 7 Li s - 53 -1.544990 4 H s 33 1.519005 2 H s - 52 -1.521863 4 H s 32 1.449837 2 H s - 87 -1.338112 5 Li dyz 116 1.315940 6 Li dyz + 69 3.407648 5 Li s 127 -3.317218 7 Li s + 73 -2.770772 5 Li s 131 2.736201 7 Li s + 53 -1.547976 4 H s 33 1.520337 2 H s + 52 -1.509647 4 H s 32 1.435975 2 H s + 87 -1.336444 5 Li dyz 116 1.314350 6 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.776192D-01 + Vector 76 Occ=0.000000D+00 E= 2.775802D-01 MO Center= 1.6D-01, -8.0D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.008548 6 Li s 10 -4.275452 1 Li s - 32 1.885880 2 H s 52 1.834021 4 H s - 127 -1.544187 7 Li s 69 -1.379980 5 Li s - 113 -1.350537 6 Li dxy 99 -1.266829 6 Li px - 116 -1.259386 6 Li dyz 100 1.207597 6 Li py + 98 4.999632 6 Li s 10 -4.302016 1 Li s + 32 1.884829 2 H s 52 1.832299 4 H s + 127 -1.531792 7 Li s 69 -1.364943 5 Li s + 113 -1.347783 6 Li dxy 99 -1.266692 6 Li px + 116 -1.255803 6 Li dyz 100 1.205241 6 Li py - Vector 77 Occ=0.000000D+00 E= 2.964149D-01 - MO Center= -3.2D-01, -2.7D-01, -2.9D-01, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 2.964251D-01 + MO Center= -3.2D-01, -2.7D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.139519 1 Li s 127 -2.863345 7 Li s - 69 -2.836413 5 Li s 52 2.735584 4 H s - 32 2.689726 2 H s 14 -1.722083 1 Li s - 65 -1.718038 5 Li s 123 -1.713786 7 Li s - 98 -1.529636 6 Li s 67 1.416337 5 Li py + 10 4.108846 1 Li s 127 -2.864349 7 Li s + 69 -2.837334 5 Li s 52 2.749612 4 H s + 32 2.704113 2 H s 14 -1.734186 1 Li s + 65 -1.721577 5 Li s 123 -1.717358 7 Li s + 98 -1.521592 6 Li s 67 1.420585 5 Li py - Vector 78 Occ=0.000000D+00 E= 3.123838D-01 - MO Center= -2.7D-01, -5.6D-01, -3.1D-01, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.123632D-01 + MO Center= -2.9D-01, -5.7D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.231500 5 Li s 131 -3.151523 7 Li s - 69 -1.833860 5 Li s 127 1.778605 7 Li s - 65 -1.492721 5 Li s 52 1.477003 4 H s - 123 1.456514 7 Li s 32 -1.433317 2 H s - 25 1.254551 1 Li dxy 28 -1.237368 1 Li dyz + 73 3.155433 5 Li s 131 -3.074147 7 Li s + 69 -1.825042 5 Li s 127 1.767682 7 Li s + 65 -1.454016 5 Li s 123 1.416059 7 Li s + 52 1.404929 4 H s 32 -1.359435 2 H s + 25 1.264884 1 Li dxy 28 -1.247471 1 Li dyz - Vector 79 Occ=0.000000D+00 E= 3.184545D-01 - MO Center= -2.7D-01, -4.8D-01, -2.2D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.185515D-01 + MO Center= -2.5D-01, -4.7D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.841700 7 Li s 32 3.813439 2 H s - 73 -3.781035 5 Li s 52 -3.731138 4 H s - 33 2.257031 2 H s 53 -2.224895 4 H s - 123 -1.910868 7 Li s 65 1.820169 5 Li s - 125 1.734657 7 Li py 67 -1.684815 5 Li py + 131 3.910920 7 Li s 32 3.853341 2 H s + 73 -3.852345 5 Li s 52 -3.771558 4 H s + 33 2.302261 2 H s 53 -2.269449 4 H s + 123 -1.946261 7 Li s 65 1.856686 5 Li s + 125 1.758727 7 Li py 67 -1.709631 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.295808D-01 + Vector 80 Occ=0.000000D+00 E= 3.294660D-01 MO Center= -2.4D-02, -1.0D+00, -4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.010543 1 Li s 102 -5.116439 6 Li s - 98 3.202820 6 Li s 10 -3.089763 1 Li s - 26 -2.431170 1 Li dxz 114 2.337739 6 Li dxz - 97 -1.591077 6 Li pz 95 -1.574400 6 Li px - 94 1.535321 6 Li s 9 -1.483359 1 Li pz + 14 5.981595 1 Li s 102 -5.101098 6 Li s + 98 3.202513 6 Li s 10 -3.085426 1 Li s + 26 -2.429547 1 Li dxz 114 2.337667 6 Li dxz + 97 -1.587777 6 Li pz 95 -1.570017 6 Li px + 94 1.531405 6 Li s 9 -1.477196 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.442791D-01 - MO Center= 5.1D-02, 1.8D+00, 8.5D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.443170D-01 + MO Center= 5.2D-02, 1.8D+00, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.357886 6 Li s 131 -2.892074 7 Li s - 73 -2.824277 5 Li s 14 1.831381 1 Li s - 42 -1.475183 3 H s 6 1.358413 1 Li s - 149 -1.322067 8 H s 10 1.125536 1 Li s - 43 1.107005 3 H s 150 0.807871 8 H s + 102 3.341666 6 Li s 131 -2.892770 7 Li s + 73 -2.826467 5 Li s 14 1.851798 1 Li s + 42 -1.476930 3 H s 6 1.353021 1 Li s + 149 -1.324977 8 H s 10 1.114769 1 Li s + 43 1.109928 3 H s 150 0.808274 8 H s - Vector 82 Occ=0.000000D+00 E= 3.537524D-01 - MO Center= -7.8D-02, 1.1D+00, 2.0D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.538346D-01 + MO Center= -7.7D-02, 1.1D+00, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.223232 7 Li s 65 3.058617 5 Li s - 127 2.600324 7 Li s 69 2.516563 5 Li s - 14 -1.801438 1 Li s 73 1.753830 5 Li s - 102 -1.656397 6 Li s 98 -1.610324 6 Li s - 141 -1.463786 7 Li dxx 144 -1.410174 7 Li dyy + 123 3.224589 7 Li s 65 3.060379 5 Li s + 127 2.595361 7 Li s 69 2.512474 5 Li s + 14 -1.776879 1 Li s 73 1.740659 5 Li s + 102 -1.658887 6 Li s 98 -1.601169 6 Li s + 141 -1.464390 7 Li dxx 144 -1.411151 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.571683D-01 + Vector 83 Occ=0.000000D+00 E= 3.571888D-01 MO Center= 4.0D-01, 3.7D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.184952 7 Li s 73 4.105858 5 Li s - 32 1.938634 2 H s 52 -1.834141 4 H s - 65 -1.822005 5 Li s 53 -1.794219 4 H s - 33 1.777689 2 H s 86 1.625314 5 Li dyy - 123 1.476652 7 Li s 144 -1.481297 7 Li dyy + 131 -4.185667 7 Li s 73 4.106549 5 Li s + 32 1.937341 2 H s 52 -1.832966 4 H s + 65 -1.823670 5 Li s 53 -1.808763 4 H s + 33 1.792127 2 H s 86 1.623668 5 Li dyy + 123 1.479002 7 Li s 144 -1.479947 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.703716D-01 - MO Center= -3.6D-02, 1.3D+00, 3.1D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.703930D-01 + MO Center= -3.4D-02, 1.3D+00, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.677714 1 Li s 131 -3.038482 7 Li s - 73 -2.850925 5 Li s 69 -1.595264 5 Li s - 127 -1.538213 7 Li s 32 -1.246356 2 H s - 43 1.230891 3 H s 52 -1.231868 4 H s - 102 1.039118 6 Li s 65 -0.916908 5 Li s + 14 4.662694 1 Li s 131 -3.033114 7 Li s + 73 -2.851094 5 Li s 69 -1.599330 5 Li s + 127 -1.543802 7 Li s 32 -1.248956 2 H s + 43 1.235475 3 H s 52 -1.235210 4 H s + 102 1.048934 6 Li s 65 -0.926327 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.817472D-01 - MO Center= 9.1D-02, -1.4D-01, 3.3D-02, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.818655D-01 + MO Center= 9.1D-02, -1.4D-01, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.746929 5 Li s 131 -5.676979 7 Li s - 65 -1.818211 5 Li s 123 1.821409 7 Li s - 127 1.506142 7 Li s 69 -1.481763 5 Li s - 75 -1.058188 5 Li py 133 1.040388 7 Li py - 15 -0.959952 1 Li px 17 0.946873 1 Li pz + 73 5.740175 5 Li s 131 -5.672408 7 Li s + 65 -1.815549 5 Li s 123 1.818767 7 Li s + 127 1.507379 7 Li s 69 -1.483604 5 Li s + 75 -1.057970 5 Li py 133 1.040486 7 Li py + 15 -0.958832 1 Li px 17 0.946161 1 Li pz - Vector 86 Occ=0.000000D+00 E= 3.885591D-01 - MO Center= -3.1D-01, -6.3D-01, -6.7D-01, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.884826D-01 + MO Center= -3.3D-01, -6.3D-01, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.820538 1 Li s 102 -10.751677 6 Li s - 17 1.659596 1 Li pz 105 1.646423 6 Li pz - 103 1.594555 6 Li px 15 1.543590 1 Li px - 7 -1.524744 1 Li px 9 -1.403804 1 Li pz - 52 1.259668 4 H s 10 -1.235428 1 Li s + 14 11.868387 1 Li s 102 -10.736430 6 Li s + 17 1.661420 1 Li pz 105 1.644060 6 Li pz + 103 1.596798 6 Li px 15 1.553740 1 Li px + 7 -1.523312 1 Li px 9 -1.409555 1 Li pz + 10 -1.256514 1 Li s 52 1.248431 4 H s - Vector 87 Occ=0.000000D+00 E= 3.889765D-01 - MO Center= -3.2D-01, 6.4D-02, 4.7D-02, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.889484D-01 + MO Center= -3.1D-01, 6.4D-02, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.541305 5 Li s 131 -2.404753 7 Li s - 123 1.727448 7 Li s 65 -1.644112 5 Li s - 32 -1.421788 2 H s 14 -1.330563 1 Li s - 52 1.200101 4 H s 102 1.183384 6 Li s - 124 1.048228 7 Li px 68 -0.865536 5 Li pz + 73 2.555991 5 Li s 131 -2.420252 7 Li s + 123 1.729296 7 Li s 65 -1.649535 5 Li s + 32 -1.411474 2 H s 14 -1.251733 1 Li s + 52 1.205587 4 H s 102 1.105804 6 Li s + 124 1.043192 7 Li px 68 -0.873348 5 Li pz - Vector 88 Occ=0.000000D+00 E= 4.041726D-01 - MO Center= -6.2D-01, -1.3D+00, -6.2D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.042104D-01 + MO Center= -6.4D-01, -1.3D+00, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.604586 1 Li s 102 -3.996470 6 Li s - 6 -3.692294 1 Li s 10 -3.191525 1 Li s - 131 -2.173545 7 Li s 73 -2.136659 5 Li s - 27 1.821617 1 Li dyy 32 -1.575355 2 H s - 52 -1.573404 4 H s 94 1.567208 6 Li s + 14 8.584662 1 Li s 102 -3.934753 6 Li s + 6 -3.715921 1 Li s 10 -3.204807 1 Li s + 131 -2.193114 7 Li s 73 -2.156885 5 Li s + 27 1.838545 1 Li dyy 24 1.556328 1 Li dxx + 29 1.561858 1 Li dzz 32 -1.561850 2 H s - Vector 89 Occ=0.000000D+00 E= 4.055705D-01 - MO Center= 8.3D-01, -1.4D+00, 8.1D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.055073D-01 + MO Center= 8.5D-01, -1.4D+00, 8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.782945 6 Li s 94 -4.583090 6 Li s - 73 -3.969355 5 Li s 131 -3.897864 7 Li s - 98 -2.860726 6 Li s 6 -2.734578 1 Li s - 115 2.198617 6 Li dyy 112 1.960964 6 Li dxx - 117 1.964984 6 Li dzz 10 -1.912452 1 Li s + 102 6.872228 6 Li s 94 -4.592919 6 Li s + 73 -3.943679 5 Li s 131 -3.872283 7 Li s + 98 -2.870001 6 Li s 6 -2.698113 1 Li s + 115 2.200335 6 Li dyy 112 1.958050 6 Li dxx + 117 1.962253 6 Li dzz 10 -1.875366 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.231869D-01 - MO Center= -2.9D-01, -8.6D-01, -5.5D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.232045D-01 + MO Center= -3.0D-01, -8.6D-01, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.115158 2 H s 52 2.346565 4 H s - 94 2.024126 6 Li s 125 1.621784 7 Li py - 14 -1.588379 1 Li s 123 1.536076 7 Li s - 144 -1.538020 7 Li dyy 65 1.483008 5 Li s - 67 1.484592 5 Li py 73 1.462388 5 Li s + 32 3.141208 2 H s 52 2.318286 4 H s + 94 2.028596 6 Li s 125 1.628971 7 Li py + 14 -1.604367 1 Li s 123 1.538120 7 Li s + 144 -1.544206 7 Li dyy 65 1.479635 5 Li s + 67 1.480656 5 Li py 73 1.485606 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.253125D-01 - MO Center= -1.6D-01, -8.3D-01, -4.1D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.251777D-01 + MO Center= -1.5D-01, -8.2D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.915594 4 H s 32 4.485748 2 H s - 131 -2.409147 7 Li s 73 2.101854 5 Li s - 97 -1.976658 6 Li pz 95 1.899562 6 Li px - 7 1.337036 1 Li px 9 -1.300249 1 Li pz - 86 1.174009 5 Li dyy 117 1.122299 6 Li dzz + 52 4.913547 4 H s 32 -4.450293 2 H s + 131 2.412267 7 Li s 73 -2.087953 5 Li s + 97 1.974716 6 Li pz 95 -1.893729 6 Li px + 7 -1.335609 1 Li px 9 1.293448 1 Li pz + 86 -1.182412 5 Li dyy 117 -1.127567 6 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.363965D-01 + Vector 92 Occ=0.000000D+00 E= 4.362893D-01 MO Center= -7.2D-01, -1.3D+00, -7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.819468 1 Li s 73 -2.018705 5 Li s - 131 -1.951720 7 Li s 8 -1.592318 1 Li py - 10 -1.359469 1 Li s 52 1.141201 4 H s - 4 1.091038 1 Li py 32 0.999501 2 H s - 69 0.890589 5 Li s 127 0.887065 7 Li s + 14 3.857746 1 Li s 73 -2.032580 5 Li s + 131 -1.966148 7 Li s 8 -1.592294 1 Li py + 10 -1.367211 1 Li s 52 1.144982 4 H s + 4 1.090960 1 Li py 32 1.004343 2 H s + 69 0.894219 5 Li s 127 0.890957 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.559425D-01 + Vector 93 Occ=0.000000D+00 E= 4.559907D-01 MO Center= 6.8D-01, -1.0D+00, 6.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.636022 6 Li py 14 -1.267159 1 Li s - 26 1.110650 1 Li dxz 92 -1.051475 6 Li py - 114 -0.999792 6 Li dxz 149 0.909465 8 H s - 73 0.875151 5 Li s 131 0.870911 7 Li s - 95 0.854990 6 Li px 42 -0.843556 3 H s + 96 1.636125 6 Li py 14 -1.262597 1 Li s + 26 1.112862 1 Li dxz 92 -1.052535 6 Li py + 114 -1.004175 6 Li dxz 149 0.898409 8 H s + 73 0.878211 5 Li s 131 0.874407 7 Li s + 95 0.862182 6 Li px 97 0.848566 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.770700D-01 - MO Center= 4.6D-02, 6.6D-01, 6.6D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.773152D-01 + MO Center= 4.1D-02, 6.5D-01, 6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.661724 1 Li s 42 -2.556208 3 H s - 149 2.551161 8 H s 24 -2.505135 1 Li dxx - 29 -2.402638 1 Li dzz 7 -2.326184 1 Li px - 9 -2.075069 1 Li pz 150 -2.077159 8 H s - 43 2.059958 3 H s 112 1.942143 6 Li dxx + 6 2.666406 1 Li s 42 -2.544838 3 H s + 149 2.540395 8 H s 24 -2.518745 1 Li dxx + 29 -2.393641 1 Li dzz 7 -2.358621 1 Li px + 150 -2.067484 8 H s 9 -2.047401 1 Li pz + 43 2.050229 3 H s 95 -1.944560 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.784317D-01 - MO Center= 1.7D-01, -6.6D-01, 1.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.783669D-01 + MO Center= 1.8D-01, -6.6D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.894825 7 Li py 67 1.877971 5 Li py - 65 1.792285 5 Li s 123 -1.763881 7 Li s - 97 -1.609641 6 Li pz 53 -1.551659 4 H s - 9 -1.543254 1 Li pz 52 1.501912 4 H s - 88 -1.455535 5 Li dzz 86 -1.435810 5 Li dyy + 125 -1.897764 7 Li py 67 1.866018 5 Li py + 65 1.784852 5 Li s 123 -1.758166 7 Li s + 97 -1.639870 6 Li pz 53 -1.591936 4 H s + 9 -1.581503 1 Li pz 52 1.540091 4 H s + 88 -1.452957 5 Li dzz 86 -1.431734 5 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.952365D-01 - MO Center= 4.4D-02, -7.2D-01, 2.4D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.953988D-01 + MO Center= 4.6D-02, -7.2D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.097776 4 H s 33 4.050188 2 H s - 52 -2.963298 4 H s 32 -2.938614 2 H s - 69 -2.317580 5 Li s 127 -2.299626 7 Li s - 102 2.227140 6 Li s 94 -1.608162 6 Li s - 98 -1.461691 6 Li s 123 1.402027 7 Li s + 53 4.085723 4 H s 33 4.037280 2 H s + 52 -2.968655 4 H s 32 -2.942237 2 H s + 69 -2.304666 5 Li s 127 -2.286823 7 Li s + 102 2.226974 6 Li s 94 -1.623489 6 Li s + 98 -1.465970 6 Li s 112 1.411924 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 4.992030D-01 - MO Center= -2.4D-01, -1.1D+00, -2.2D-01, r^2= 9.9D+00 + Vector 97 Occ=0.000000D+00 E= 4.992376D-01 + MO Center= -2.5D-01, -1.1D+00, -2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.474339 1 Li pz 7 2.422590 1 Li px - 126 -1.430493 7 Li pz 66 1.416540 5 Li px - 28 -1.308270 1 Li dyz 25 1.288163 1 Li dxy - 146 1.167431 7 Li dzz 83 -1.135083 5 Li dxx - 84 -1.117073 5 Li dxy 145 1.122644 7 Li dyz + 9 -2.476837 1 Li pz 7 2.424430 1 Li px + 126 -1.428481 7 Li pz 66 1.413355 5 Li px + 28 -1.308880 1 Li dyz 25 1.288110 1 Li dxy + 146 1.166254 7 Li dzz 83 -1.132699 5 Li dxx + 145 1.120923 7 Li dyz 84 -1.114159 5 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.243213D-01 - MO Center= -1.4D-01, -6.3D-01, -1.4D-01, r^2= 9.4D+00 + Vector 98 Occ=0.000000D+00 E= 5.244920D-01 + MO Center= -1.4D-01, -6.2D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.717273 2 H s 52 -2.681738 4 H s - 33 -2.650776 2 H s 53 2.632615 4 H s - 73 1.911833 5 Li s 131 -1.904718 7 Li s - 123 -1.183163 7 Li s 65 1.169847 5 Li s - 31 -1.047727 2 H s 51 1.040326 4 H s + 32 2.743202 2 H s 52 -2.707092 4 H s + 33 -2.644428 2 H s 53 2.625831 4 H s + 73 1.918005 5 Li s 131 -1.911055 7 Li s + 123 -1.190395 7 Li s 65 1.176807 5 Li s + 31 -1.049139 2 H s 51 1.041532 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.445762D-01 + MO Center= 1.2D-02, 5.4D-01, 7.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.968146 6 Li s 14 8.916969 1 Li s + 43 -2.765948 3 H s 42 2.729920 3 H s + 149 -2.616095 8 H s 150 2.615856 8 H s + 7 -2.597369 1 Li px 95 -2.608192 6 Li px + 97 -2.569439 6 Li pz 9 -2.554350 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.778660D-01 + MO Center= 1.3D-01, 1.1D-01, 9.8D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.792393 2 H s 53 2.794889 4 H s + 94 2.370738 6 Li s 102 2.106849 6 Li s + 6 1.911173 1 Li s 98 -1.902931 6 Li s + 112 -1.412963 6 Li dxx 117 -1.388692 6 Li dzz + 95 1.047980 6 Li px 97 0.995463 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.854053D-01 + MO Center= 7.4D-02, 1.3D+00, 1.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.918116 7 Li s 65 1.878953 5 Li s + 73 1.808044 5 Li s 131 -1.763516 7 Li s + 88 -1.126556 5 Li dzz 141 1.130536 7 Li dxx + 68 -1.060778 5 Li pz 124 1.047283 7 Li px + 32 0.983347 2 H s 97 -0.956447 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 7.119400D-01 + MO Center= -7.8D-02, 2.2D-01, -7.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.831662 1 Li s 14 2.636450 1 Li s + 94 2.512196 6 Li s 73 -2.047676 5 Li s + 131 -2.027347 7 Li s 27 -1.835661 1 Li dyy + 8 -1.745685 1 Li py 29 -1.696068 1 Li dzz + 24 -1.674804 1 Li dxx 126 -1.498486 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.377615D-01 + MO Center= -1.4D-02, -1.1D+00, -1.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.160851 2 H s 52 -3.140416 4 H s + 24 0.803985 1 Li dxx 29 -0.771345 1 Li dzz + 7 0.663083 1 Li px 112 -0.663704 6 Li dxx + 117 0.662775 6 Li dzz 9 -0.649559 1 Li pz + 39 -0.589282 2 H pz 57 0.588965 4 H px + + Vector 104 Occ=0.000000D+00 E= 7.804376D-01 + MO Center= 5.2D-02, -9.7D-01, 1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.885535 1 Li pz 7 0.827477 1 Li px + 112 0.817701 6 Li dxx 29 -0.811288 1 Li dzz + 24 0.792250 1 Li dxx 117 -0.793043 6 Li dzz + 95 -0.670847 6 Li px 37 -0.660073 2 H px + 97 0.632314 6 Li pz 59 0.628022 4 H pz + + Vector 105 Occ=0.000000D+00 E= 7.872127D-01 + MO Center= 7.6D-02, -9.9D-01, 5.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.506430 1 Li s 102 -2.911822 6 Li s + 94 2.017448 6 Li s 7 -1.533143 1 Li px + 9 -1.480649 1 Li pz 97 -1.222844 6 Li pz + 95 -1.208935 6 Li px 24 -1.105621 1 Li dxx + 29 -1.070012 1 Li dzz 26 -0.843505 1 Li dxz + + Vector 106 Occ=0.000000D+00 E= 8.224816D-01 + MO Center= 9.7D-02, 2.2D+00, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.803318 3 H pz 156 0.798661 8 H pz + 47 0.777635 3 H px 154 -0.771916 8 H px + 9 -0.502871 1 Li pz 7 0.465507 1 Li px + 52 0.431256 4 H s 126 -0.403176 7 Li pz + 66 0.395595 5 Li px 32 -0.385606 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.298402D-01 + MO Center= 1.2D-01, 1.9D+00, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.300259 1 Li s 7 -1.045718 1 Li px + 32 1.045648 2 H s 9 -1.017827 1 Li pz + 52 1.021596 4 H s 102 -0.893330 6 Li s + 155 0.803220 8 H py 10 -0.786944 1 Li s + 123 -0.754916 7 Li s 65 -0.734190 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.388734D-01 + MO Center= 8.4D-02, 1.8D+00, 9.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.694784 2 H s 52 1.696684 4 H s + 102 -1.241795 6 Li s 73 1.026751 5 Li s + 131 1.025645 7 Li s 10 -0.949208 1 Li s + 42 0.910768 3 H s 69 0.863324 5 Li s + 127 0.859069 7 Li s 41 -0.849562 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.544503D-01 + MO Center= -4.1D-02, 9.0D-02, 9.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.702185 2 H s 52 2.419395 4 H s + 123 -1.609880 7 Li s 65 -1.393496 5 Li s + 95 0.967664 6 Li px 97 0.953607 6 Li pz + 102 0.945899 6 Li s 33 -0.811443 2 H s + 94 -0.744216 6 Li s 53 -0.725547 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.601856D-01 + MO Center= 6.3D-02, -5.7D-01, -6.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.984330 4 H s 32 2.741083 2 H s + 65 2.308592 5 Li s 123 -2.183736 7 Li s + 87 -1.098714 5 Li dyz 142 1.060266 7 Li dxy + 67 -1.040500 5 Li py 125 1.012016 7 Li py + 53 0.869811 4 H s 58 -0.852251 4 H py + + Vector 111 Occ=0.000000D+00 E= 8.903623D-01 + MO Center= 1.6D-02, -5.5D-01, 3.9D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.039157 5 Li s 123 2.044989 7 Li s + 33 -0.796963 2 H s 53 -0.789510 4 H s + 87 -0.689656 5 Li dyz 83 -0.679454 5 Li dxx + 142 -0.677302 7 Li dxy 146 -0.675629 7 Li dzz + 94 -0.626371 6 Li s 141 -0.616835 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.125662D+00 + MO Center= -1.3D-01, 3.5D-01, -1.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.790389 7 Li dxy 81 0.782271 5 Li dyz + 78 0.680931 5 Li dxy 139 -0.671989 7 Li dyz + 87 -0.494164 5 Li dyz 142 0.496488 7 Li dxy + 77 -0.490817 5 Li dxx 140 0.484098 7 Li dzz + 33 -0.335460 2 H s 53 0.326836 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.138121D+00 + MO Center= -1.6D-01, 3.0D-01, -1.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.895634 6 Li s 78 0.843967 5 Li dxy + 139 0.838976 7 Li dyz 136 0.766847 7 Li dxy + 81 0.750900 5 Li dyz 33 0.560836 2 H s + 102 0.560156 6 Li s 53 0.551361 4 H s + 148 -0.540167 8 H s 41 0.535973 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145121D+00 + MO Center= -2.9D-01, 9.3D-02, -1.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.982515 5 Li s 123 -0.971495 7 Li s + 139 0.925966 7 Li dyz 78 -0.908852 5 Li dxy + 145 -0.875122 7 Li dyz 84 0.861347 5 Li dxy + 9 0.680241 1 Li pz 140 0.674655 7 Li dzz + 7 -0.660409 1 Li px 77 -0.647139 5 Li dxx + + Vector 115 Occ=0.000000D+00 E= 1.157382D+00 + MO Center= -2.7D-01, 9.6D-02, -3.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.134226 1 Li s 102 -0.936500 6 Li s + 65 -0.884806 5 Li s 78 0.811309 5 Li dxy + 123 -0.768120 7 Li s 139 0.767008 7 Li dyz + 84 -0.734789 5 Li dxy 77 0.715908 5 Li dxx + 145 -0.688752 7 Li dyz 140 0.676298 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.158940D+00 + MO Center= -3.6D-01, -2.0D-02, -2.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.678815 1 Li s 137 -1.071407 7 Li dxz + 79 -1.023294 5 Li dxz 127 -0.656600 7 Li s + 69 -0.625477 5 Li s 143 0.623965 7 Li dxz + 85 0.599178 5 Li dxz 98 -0.572318 6 Li s + 123 -0.566135 7 Li s 136 0.548459 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.159712D+00 + MO Center= 3.1D-03, 2.5D-01, -1.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.693199 7 Li s 65 1.681289 5 Li s + 79 1.198079 5 Li dxz 137 -1.126373 7 Li dxz + 33 0.954249 2 H s 53 -0.955996 4 H s + 73 -0.816734 5 Li s 69 0.812106 5 Li s + 131 0.809876 7 Li s 127 -0.782504 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.171521D+00 + MO Center= -2.5D-01, 2.5D-02, -1.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.913118 7 Li s 69 0.907817 5 Li s + 65 0.794915 5 Li s 123 -0.777408 7 Li s + 135 0.718318 7 Li dxx 82 -0.700462 5 Li dzz + 131 0.637342 7 Li s 137 -0.600098 7 Li dxz + 73 -0.593426 5 Li s 144 0.594623 7 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.184366D+00 + MO Center= 3.3D-02, -2.8D-01, -3.4D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.673370 6 Li s 33 1.596815 2 H s + 53 1.577463 4 H s 14 1.359014 1 Li s + 73 -1.152169 5 Li s 131 -1.100472 7 Li s + 102 1.046417 6 Li s 123 -0.993575 7 Li s + 65 -0.939505 5 Li s 10 -0.839449 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.199519D+00 + MO Center= -7.0D-01, -9.1D-01, -7.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.490469 4 H s 33 1.461022 2 H s + 22 -1.003698 1 Li dyz 131 0.997366 7 Li s + 19 0.945069 1 Li dxy 73 -0.919894 5 Li s + 123 -0.865078 7 Li s 65 0.802608 5 Li s + 28 0.728260 1 Li dyz 127 -0.724493 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.201575D+00 + MO Center= -3.2D-01, -1.2D+00, -2.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.717136 6 Li s 98 1.559983 6 Li s + 6 -1.546823 1 Li s 115 -1.126964 6 Li dyy + 27 1.005765 1 Li dyy 20 0.810196 1 Li dxz + 26 -0.771462 1 Li dxz 106 -0.738495 6 Li dxx + 111 -0.716981 6 Li dzz 69 -0.698967 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.211944D+00 + MO Center= 5.6D-01, -1.1D+00, 5.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.058984 6 Li dyz 107 1.041945 6 Li dxy + 116 0.879181 6 Li dyz 113 -0.863970 6 Li dxy + 69 0.624332 5 Li s 127 -0.598177 7 Li s + 81 0.584537 5 Li dyz 136 -0.571752 7 Li dxy + 33 0.549985 2 H s 53 -0.550815 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.217030D+00 + MO Center= -1.3D-02, -1.2D+00, -2.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.586973 6 Li s 6 -1.327779 1 Li s + 20 1.185562 1 Li dxz 26 -1.178694 1 Li dxz + 108 -1.093972 6 Li dxz 114 1.002521 6 Li dxz + 102 -0.921727 6 Li s 14 0.798432 1 Li s + 65 -0.764175 5 Li s 123 -0.761065 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.224455D+00 + MO Center= -2.7D-01, -1.1D+00, -2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.102652 1 Li s 94 -2.019260 6 Li s + 6 1.841733 1 Li s 69 -1.276676 5 Li s + 127 -1.281959 7 Li s 123 -1.051194 7 Li s + 65 -1.038843 5 Li s 19 -1.012403 1 Li dxy + 22 -0.978873 1 Li dyz 114 -0.956223 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.235376D+00 + MO Center= -3.4D-01, -6.6D-01, -3.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.134220 7 Li s 65 2.096581 5 Li s + 94 1.373443 6 Li s 53 -1.022291 4 H s + 33 -1.009718 2 H s 69 0.932729 5 Li s + 127 0.913802 7 Li s 144 -0.845168 7 Li dyy + 86 -0.824074 5 Li dyy 32 0.800480 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.246837D+00 + MO Center= 9.3D-01, -1.4D+00, 9.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.336823 6 Li s 98 1.323020 6 Li s + 107 1.212330 6 Li dxy 110 1.191400 6 Li dyz + 112 -1.022030 6 Li dxx 117 -1.020921 6 Li dzz + 65 0.944904 5 Li s 123 0.947723 7 Li s + 6 0.923950 1 Li s 127 -0.893822 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.276597D+00 + MO Center= 5.3D-01, -8.7D-01, 5.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.538523 5 Li s 123 -2.484098 7 Li s + 83 -1.038695 5 Li dxx 146 1.022852 7 Li dzz + 88 -0.976647 5 Li dzz 86 -0.956920 5 Li dyy + 141 0.961141 7 Li dxx 144 0.936550 7 Li dyy + 110 0.913430 6 Li dyz 107 -0.898107 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.308641D+00 + MO Center= -9.6D-01, -1.2D+00, -9.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.214672 7 Li s 65 2.160860 5 Li s + 141 0.825085 7 Li dxx 146 0.823906 7 Li dzz + 83 -0.807671 5 Li dxx 88 -0.801729 5 Li dzz + 144 0.791243 7 Li dyy 23 0.785937 1 Li dzz + 86 -0.777585 5 Li dyy 18 -0.765786 1 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.317429D+00 + MO Center= -1.7D-01, -9.6D-01, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.425421 7 Li s 65 2.402914 5 Li s + 41 1.393092 3 H s 20 1.283415 1 Li dxz + 148 -1.221020 8 H s 14 1.151025 1 Li s + 10 -1.120857 1 Li s 98 -1.030412 6 Li s + 108 0.997508 6 Li dxz 26 -0.885627 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.323317D+00 + MO Center= 1.2D-01, 2.2D+00, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.975632 8 H s 41 5.927517 3 H s + 47 2.698339 3 H px 154 2.681913 8 H px + 49 2.663161 3 H pz 156 2.647376 8 H pz + 6 -2.384194 1 Li s 42 1.357786 3 H s + 102 -1.363325 6 Li s 14 1.325367 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.353887D+00 + MO Center= 1.5D-01, -9.4D-01, 7.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.306168 7 Li s 106 0.778585 6 Li dxx + 138 -0.693652 7 Li dyy 111 -0.665100 6 Li dzz + 146 -0.639187 7 Li dzz 141 -0.624719 7 Li dxx + 136 0.584385 7 Li dxy 65 -0.506803 5 Li s + 144 -0.507071 7 Li dyy 37 -0.499572 2 H px + + Vector 132 Occ=0.000000D+00 E= 1.356148D+00 + MO Center= 4.4D-01, -6.1D-01, -1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.347800 5 Li s 123 2.021625 7 Li s + 6 1.636184 1 Li s 83 -1.093306 5 Li dxx + 88 -1.096029 5 Li dzz 146 -0.934440 7 Li dzz + 141 -0.927632 7 Li dxx 80 -0.912452 5 Li dyy + 86 -0.762057 5 Li dyy 81 0.741716 5 Li dyz + + Vector 133 Occ=0.000000D+00 E= 1.491423D+00 + MO Center= -4.4D-01, -3.7D-01, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.644227 1 Li s 65 12.343317 5 Li s + 123 12.183231 7 Li s 94 4.487898 6 Li s + 24 -4.427428 1 Li dxx 29 -4.424651 1 Li dzz + 27 -4.340647 1 Li dyy 86 -4.070989 5 Li dyy + 88 -4.073461 5 Li dzz 83 -4.046129 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.522225D+00 + MO Center= -1.6D-01, 4.6D-01, -1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.465985 7 Li s 65 16.308728 5 Li s + 144 5.404602 7 Li dyy 86 -5.356217 5 Li dyy + 141 5.354787 7 Li dxx 146 5.375797 7 Li dzz + 83 -5.319107 5 Li dxx 88 -5.306188 5 Li dzz + 119 2.814005 7 Li s 61 -2.787051 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.556771D+00 + MO Center= -8.5D-01, -7.3D-01, -8.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.067297 1 Li s 65 -10.400406 5 Li s + 123 -10.314366 7 Li s 24 -6.654318 1 Li dxx + 29 -6.652388 1 Li dzz 27 -6.515893 1 Li dyy + 83 3.702719 5 Li dxx 146 3.681806 7 Li dzz + 88 3.590103 5 Li dzz 141 3.553539 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.591529D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 23.148197 6 Li s 112 -7.872887 6 Li dxx + 117 -7.864905 6 Li dzz 115 -7.515092 6 Li dyy + 6 -4.345039 1 Li s 109 -4.030886 6 Li dyy + 90 -4.003712 6 Li s 106 -3.753631 6 Li dxx + 111 -3.754864 6 Li dzz 123 -1.930873 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250422D+00 + MO Center= 2.2D-01, 2.7D+00, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.748179 1 Li s 148 2.008343 8 H s + 73 -1.854800 5 Li s 131 -1.852051 7 Li s + 149 -1.438852 8 H s 147 -1.254601 8 H s + 41 1.025648 3 H s 42 -1.017368 3 H s + 40 -0.978255 3 H s 123 0.892397 7 Li s + + Vector 138 Occ=0.000000D+00 E= 2.308321D+00 + MO Center= 7.3D-02, 2.7D+00, 8.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.911341 3 H s 148 -3.525649 8 H s + 102 3.348829 6 Li s 14 -2.559703 1 Li s + 42 -2.282528 3 H s 149 1.952547 8 H s + 43 1.755535 3 H s 150 -1.527203 8 H s + 40 -1.242669 3 H s 147 0.968039 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.392681D+00 + MO Center= 1.2D-01, -1.2D+00, -6.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.136997 4 H s 32 2.934763 2 H s + 51 2.069937 4 H s 31 -1.918897 2 H s + 53 1.465289 4 H s 33 -1.301829 2 H s + 50 -1.207794 4 H s 30 1.118525 2 H s + 67 -0.480338 5 Li py 125 0.454896 7 Li py + + Vector 140 Occ=0.000000D+00 E= 2.395656D+00 + MO Center= -6.1D-02, -1.2D+00, 1.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.847311 2 H s 52 2.610578 4 H s + 33 -2.124741 2 H s 31 -2.063471 2 H s + 53 -2.019827 4 H s 51 -1.910298 4 H s + 30 1.214167 2 H s 50 1.125278 4 H s + 6 1.048415 1 Li s 94 0.905226 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.196062D+00 + MO Center= 1.4D-01, 2.7D+00, 1.6D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.644443 3 H s 148 0.644695 8 H s + 44 0.529592 3 H px 46 0.522940 3 H pz + 14 0.511356 1 Li s 151 -0.513630 8 H px + 153 -0.506736 8 H pz 42 -0.480623 3 H s + 73 -0.451849 5 Li s 131 -0.450893 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.497219D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.994582 5 Li s 123 -0.982364 7 Li s + 153 0.631149 8 H pz 151 -0.622472 8 H px + 46 0.579414 3 H pz 44 -0.572035 3 H px + 156 -0.343069 8 H pz 88 -0.339616 5 Li dzz + 154 0.338469 8 H px 141 0.332441 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.549435D+00 + MO Center= 1.8D-01, 2.6D+00, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.598629 5 Li s 123 1.605507 7 Li s + 6 -0.907567 1 Li s 152 0.904291 8 H py + 45 0.789468 3 H py 88 -0.668574 5 Li dzz + 141 -0.664890 7 Li dxx 146 -0.659547 7 Li dzz + 83 -0.652394 5 Li dxx 86 -0.571449 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.763742D+00 + MO Center= 2.5D-02, -1.2D+00, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.260223 2 H s 52 -1.255336 4 H s + 35 -0.665964 2 H py 55 0.657693 4 H py + 65 0.540997 5 Li s 123 -0.540734 7 Li s + 38 0.480853 2 H py 58 -0.475398 4 H py + 56 0.469029 4 H pz 34 -0.462994 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.791352D+00 + MO Center= 5.7D-02, -4.6D-03, 4.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.169812 6 Li s 52 -0.765432 4 H s + 32 -0.758595 2 H s 10 0.670562 1 Li s + 102 -0.610403 6 Li s 45 -0.569310 3 H py + 55 0.542822 4 H py 35 0.537572 2 H py + 65 0.530165 5 Li s 123 0.529256 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.795408D+00 + MO Center= 1.2D-01, 2.6D+00, 1.3D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.664413 3 H pz 44 0.656916 3 H px + 153 0.615786 8 H pz 151 -0.608698 8 H px + 49 0.490053 3 H pz 47 -0.484309 3 H px + 156 -0.461200 8 H pz 154 0.456166 8 H px + 52 0.132365 4 H s 32 -0.121184 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.812385D+00 + MO Center= 1.1D-01, 1.4D+00, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.821869 5 Li s 123 0.814657 7 Li s + 45 0.774641 3 H py 152 -0.724350 8 H py + 52 -0.612297 4 H s 32 -0.606345 2 H s + 48 -0.591464 3 H py 155 0.549817 8 H py + 102 -0.529298 6 Li s 6 0.482052 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.829496D+00 + MO Center= 9.7D-03, -1.2D+00, -1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.207134 1 Li s 6 1.115258 1 Li s + 123 0.842561 7 Li s 65 0.836843 5 Li s + 102 0.830998 6 Li s 32 -0.740770 2 H s + 52 -0.737275 4 H s 54 -0.711855 4 H px + 36 -0.685200 2 H pz 7 0.617909 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.844069D+00 + MO Center= 1.5D-03, -1.2D+00, 4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.826645 2 H pz 54 -0.813274 4 H px + 39 -0.621343 2 H pz 57 0.610918 4 H px + 9 -0.417090 1 Li pz 7 0.395360 1 Li px + 34 0.301188 2 H px 56 -0.270892 4 H pz + 29 -0.268537 1 Li dzz 24 0.264121 1 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.912410D+00 + MO Center= 2.7D-02, -1.2D+00, 1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.721309 2 H px 56 -0.720475 4 H pz + 37 -0.593423 2 H px 59 0.592944 4 H pz + 55 0.574141 4 H py 35 -0.567892 2 H py + 58 -0.495815 4 H py 38 0.490623 2 H py + 65 0.472132 5 Li s 123 -0.459842 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.960829D+00 + MO Center= 5.5D-02, -1.2D+00, 4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.076837 6 Li s 56 0.663107 4 H pz + 34 0.651805 2 H px 6 0.639129 1 Li s + 59 -0.583715 4 H pz 37 -0.573940 2 H px + 36 -0.524180 2 H pz 54 -0.507295 4 H px + 39 0.460706 2 H pz 57 0.446004 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.320001D+00 + MO Center= -8.0D-01, 3.8D-01, 5.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.936580 7 Li s 65 -2.784453 5 Li s + 118 -1.336672 7 Li s 141 -1.038722 7 Li dxx + 144 -1.042949 7 Li dyy 119 1.033290 7 Li s + 146 -1.033637 7 Li dzz 60 0.921671 5 Li s + 138 -0.896364 7 Li dyy 135 -0.877276 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.321062D+00 + MO Center= 6.1D-01, 2.7D-01, -7.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.670361 5 Li s 123 2.400659 7 Li s + 60 -1.307105 5 Li s 94 1.222643 6 Li s + 61 1.035060 5 Li s 86 -0.955534 5 Li dyy + 88 -0.946840 5 Li dzz 83 -0.937525 5 Li dxx + 118 -0.880067 7 Li s 80 -0.842039 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.351537D+00 + MO Center= -5.1D-01, -1.4D+00, -5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.002123 1 Li s 94 -2.825232 6 Li s + 1 -1.342023 1 Li s 27 -1.045062 1 Li dyy + 2 1.033929 1 Li s 24 -1.026132 1 Li dxx + 29 -1.027357 1 Li dzz 18 -0.893281 1 Li dxx + 23 -0.893580 1 Li dzz 21 -0.878129 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.390680D+00 + MO Center= 3.6D-01, -1.4D+00, 3.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.634295 6 Li s 6 2.355268 1 Li s + 89 -1.273819 6 Li s 90 1.004310 6 Li s + 112 -0.986939 6 Li dxx 117 -0.987100 6 Li dzz + 115 -0.943459 6 Li dyy 1 -0.881799 1 Li s + 106 -0.849702 6 Li dxx 111 -0.849444 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.643114D+00 + MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.566846 3 H s 148 -1.566258 8 H s + 102 -0.964449 6 Li s 47 0.956394 3 H px + 154 0.956341 8 H px 49 0.943747 3 H pz + 156 0.943759 8 H pz 14 0.929315 1 Li s + 44 -0.829738 3 H px 151 -0.832046 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.786292D+00 + Vector 1 Occ=1.000000D+00 E=-1.786273D+00 MO Center= -2.0D+00, 3.9D-01, 1.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.586968 7 Li s 119 0.437518 7 Li s + 123 0.077971 7 Li s 144 -0.032398 7 Li dyy + 146 -0.032452 7 Li dzz 141 -0.032120 7 Li dxx + 73 0.031724 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.785852D+00 + Vector 2 Occ=1.000000D+00 E=-1.785847D+00 MO Center= 1.7D+00, 4.1D-01, -2.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586964 5 Li s 61 0.437510 5 Li s + 65 0.078015 5 Li s 83 -0.032446 5 Li dxx + 86 -0.032444 5 Li dyy 88 -0.032166 5 Li dzz + 131 0.031772 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764866D+00 + Vector 3 Occ=1.000000D+00 E=-1.764776D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587004 6 Li s 90 0.435141 6 Li s + 89 0.587003 6 Li s 90 0.435149 6 Li s + 94 0.098741 6 Li s 112 -0.040486 6 Li dxx + 117 -0.040462 6 Li dzz 115 -0.039216 6 Li dyy + 102 -0.033105 6 Li s 98 0.026311 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759244D+00 + Vector 4 Occ=1.000000D+00 E=-1.759192D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587198 1 Li s 2 0.434351 1 Li s + 1 0.587199 1 Li s 2 0.434359 1 Li s + 6 0.101797 1 Li s 24 -0.043096 1 Li dxx + 29 -0.043073 1 Li dzz 27 -0.041540 1 Li dyy + 14 -0.029707 1 Li s 10 0.028413 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.926722D-01 + Vector 5 Occ=1.000000D+00 E=-3.927386D-01 MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246762 3 H s 148 0.243400 8 H s - 149 0.205316 8 H s 42 0.188685 3 H s - 40 0.181030 3 H s 147 0.180755 8 H s + 41 0.246746 3 H s 148 0.243385 8 H s + 149 0.205211 8 H s 42 0.188586 3 H s + 40 0.181101 3 H s 147 0.180829 8 H s + 14 -0.110404 1 Li s 73 0.087811 5 Li s + 131 0.087498 7 Li s 102 -0.057646 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.834703D-01 + Vector 6 Occ=1.000000D+00 E=-2.834682D-01 MO Center= 2.8D-02, -1.1D+00, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.272582 2 H s 52 0.270693 4 H s - 94 0.187043 6 Li s 6 0.172945 1 Li s - 31 0.171206 2 H s 51 0.170230 4 H s + 32 0.272778 2 H s 52 0.270990 4 H s + 94 0.186879 6 Li s 6 0.172921 1 Li s + 31 0.171181 2 H s 51 0.170271 4 H s + 65 0.134096 5 Li s 123 0.134612 7 Li s + 33 -0.125721 2 H s 53 -0.125562 4 H s - Vector 7 Occ=1.000000D+00 E=-2.519206D-01 + Vector 7 Occ=1.000000D+00 E=-2.517819D-01 MO Center= 4.6D-02, -1.1D+00, 2.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304259 2 H s 52 -0.305247 4 H s - 31 0.193384 2 H s 51 -0.194191 4 H s - 65 -0.163109 5 Li s 123 0.162720 7 Li s + 32 0.304593 2 H s 52 -0.305499 4 H s + 31 0.193396 2 H s 51 -0.194152 4 H s + 65 -0.163087 5 Li s 123 0.162736 7 Li s + 30 0.126214 2 H s 50 -0.126738 4 H s + 61 0.061722 5 Li s 119 -0.061543 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.596113D-01 + Vector 8 Occ=0.000000D+00 E=-1.595839D-01 MO Center= -1.1D+00, 1.1D+00, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.512469 7 Li s 123 0.440182 7 Li s - 69 0.282928 5 Li s 65 0.275597 5 Li s - 125 0.154139 7 Li py + 127 0.508450 7 Li s 123 0.437792 7 Li s + 69 0.288302 5 Li s 65 0.279828 5 Li s + 125 0.152814 7 Li py 124 -0.139963 7 Li px + 126 0.135406 7 Li pz 119 -0.124581 7 Li s + 98 -0.099884 6 Li s 33 -0.092765 2 H s - Vector 9 Occ=0.000000D+00 E=-1.589298D-01 - MO Center= 1.0D+00, 1.3D+00, -1.2D+00, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.588976D-01 + MO Center= 9.9D-01, 1.3D+00, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.575933 5 Li s 65 0.427003 5 Li s - 127 -0.384474 7 Li s 73 0.280769 5 Li s - 131 -0.268740 7 Li s 123 -0.255827 7 Li s - 67 0.178001 5 Li py + 69 0.572942 5 Li s 65 0.424494 5 Li s + 127 -0.389379 7 Li s 73 0.283351 5 Li s + 131 -0.271070 7 Li s 123 -0.260212 7 Li s + 67 0.177031 5 Li py 68 -0.148501 5 Li pz + 66 0.131144 5 Li px 61 -0.122789 5 Li s - Vector 10 Occ=0.000000D+00 E=-1.429927D-01 + Vector 10 Occ=0.000000D+00 E=-1.429862D-01 MO Center= 8.8D-01, -9.9D-01, 8.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.640876 6 Li s 102 0.630677 6 Li s - 14 -0.428896 1 Li s 43 -0.301551 3 H s - 94 0.287411 6 Li s 150 0.279433 8 H s - 6 -0.222825 1 Li s 33 -0.175117 2 H s - 53 -0.174500 4 H s 10 -0.164715 1 Li s + 98 0.641419 6 Li s 102 0.634906 6 Li s + 14 -0.431866 1 Li s 43 -0.301051 3 H s + 94 0.287708 6 Li s 150 0.278906 8 H s + 6 -0.222365 1 Li s 33 -0.175631 2 H s + 53 -0.175028 4 H s 10 -0.164073 1 Li s - Vector 11 Occ=0.000000D+00 E=-1.309502D-01 - MO Center= -6.0D-01, -2.4D+00, -6.0D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.309709D-01 + MO Center= -6.1D-01, -2.4D+00, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.488712 1 Li s 14 0.476142 1 Li s - 98 0.477517 6 Li s 33 -0.424263 2 H s - 53 -0.422070 4 H s 6 0.273288 1 Li s - 73 -0.239176 5 Li s 131 -0.236165 7 Li s - 12 -0.166540 1 Li py + 10 0.488982 1 Li s 14 0.479491 1 Li s + 98 0.476579 6 Li s 33 -0.424172 2 H s + 53 -0.422010 4 H s 6 0.273799 1 Li s + 73 -0.242058 5 Li s 131 -0.238968 7 Li s + 12 -0.166669 1 Li py 7 -0.147211 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.082265D-01 + Vector 12 Occ=0.000000D+00 E=-1.081975D-01 MO Center= 4.0D-01, -7.3D-01, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.754062 3 H s 14 0.646169 1 Li s - 150 -0.632747 8 H s 102 -0.577381 6 Li s - 100 -0.475972 6 Li py 10 -0.368766 1 Li s - 128 -0.192099 7 Li px 72 -0.177146 5 Li pz + 43 0.755773 3 H s 14 0.649732 1 Li s + 150 -0.635389 8 H s 102 -0.575203 6 Li s + 100 -0.477832 6 Li py 10 -0.371039 1 Li s + 128 -0.192082 7 Li px 72 -0.177404 5 Li pz + 6 -0.149843 1 Li s 104 -0.145140 6 Li py - Vector 13 Occ=0.000000D+00 E=-1.067714D-01 - MO Center= 5.2D-02, 3.8D-02, 1.4D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.067403D-01 + MO Center= 5.4D-02, 3.8D-02, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.440050 5 Li s 128 -0.436722 7 Li px - 72 0.426344 5 Li pz 131 -0.426772 7 Li s - 33 0.354045 2 H s 53 -0.342355 4 H s - 127 -0.271359 7 Li s 69 0.261834 5 Li s - 130 -0.227826 7 Li pz 70 0.208745 5 Li px + 73 0.440450 5 Li s 128 -0.436699 7 Li px + 72 0.426601 5 Li pz 131 -0.427371 7 Li s + 33 0.355254 2 H s 53 -0.343947 4 H s + 127 -0.271349 7 Li s 69 0.262044 5 Li s + 130 -0.227542 7 Li pz 70 0.209212 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.054443D-01 - MO Center= -1.3D-01, 1.5D-01, -2.3D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.054135D-01 + MO Center= -1.4D-01, 1.4D-01, -2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.126989 8 H s 43 1.068720 3 H s - 10 -0.735794 1 Li s 98 0.728646 6 Li s - 102 -0.506865 6 Li s 70 -0.290583 5 Li px - 53 0.274305 4 H s 130 -0.275465 7 Li pz - 33 0.247404 2 H s 12 0.199099 1 Li py + 150 -1.125705 8 H s 43 1.067882 3 H s + 10 -0.735550 1 Li s 98 0.726714 6 Li s + 102 -0.508555 6 Li s 70 -0.291051 5 Li px + 53 0.275829 4 H s 130 -0.276265 7 Li pz + 33 0.249579 2 H s 12 0.199870 1 Li py - Vector 15 Occ=0.000000D+00 E=-9.661467D-02 - MO Center= 3.3D-02, -6.3D-01, 7.8D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.660430D-02 + MO Center= 3.3D-02, -6.3D-01, 7.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.517021 7 Li py 33 0.505323 2 H s - 71 -0.501512 5 Li py 53 -0.495267 4 H s - 70 0.324843 5 Li px 130 -0.326059 7 Li pz - 72 -0.323885 5 Li pz 128 0.318537 7 Li px - 73 0.311563 5 Li s 131 -0.309857 7 Li s + 129 0.517525 7 Li py 33 0.506774 2 H s + 71 -0.502401 5 Li py 53 -0.496979 4 H s + 73 0.333837 5 Li s 131 -0.332322 7 Li s + 70 0.324516 5 Li px 130 -0.325825 7 Li pz + 72 -0.324077 5 Li pz 128 0.318601 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.192219D-02 - MO Center= 6.2D-02, 6.0D-01, -5.4D-03, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.189470D-02 + MO Center= 6.0D-02, 6.0D-01, -4.2D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.106956 1 Li s 131 -0.656056 7 Li s - 73 -0.647071 5 Li s 71 -0.534396 5 Li py - 129 -0.526221 7 Li py 150 -0.523136 8 H s - 127 0.438079 7 Li s 69 0.426286 5 Li s - 100 0.390621 6 Li py 53 -0.383419 4 H s + 14 1.094212 1 Li s 131 -0.651199 7 Li s + 73 -0.641863 5 Li s 71 -0.535262 5 Li py + 129 -0.527464 7 Li py 150 -0.525200 8 H s + 127 0.436198 7 Li s 69 0.424733 5 Li s + 100 0.391605 6 Li py 53 -0.382588 4 H s - Vector 17 Occ=0.000000D+00 E=-7.863758D-02 + Vector 17 Occ=0.000000D+00 E=-7.854460D-02 MO Center= 2.7D-01, 2.1D+00, 2.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.589988 1 Li s 131 -3.758913 7 Li s - 73 -3.730901 5 Li s 102 0.879502 6 Li s - 10 0.763185 1 Li s 134 0.683606 7 Li pz - 74 0.666699 5 Li px 16 0.638615 1 Li py - 76 -0.586891 5 Li pz 132 -0.584577 7 Li px + 14 5.577461 1 Li s 131 -3.740872 7 Li s + 73 -3.712585 5 Li s 102 0.854903 6 Li s + 10 0.760797 1 Li s 134 0.682194 7 Li pz + 74 0.665236 5 Li px 16 0.633598 1 Li py + 76 -0.585683 5 Li pz 132 -0.583223 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.158883D-02 - MO Center= 9.6D-02, -8.6D-01, 8.7D-02, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.154341D-02 + MO Center= 9.5D-02, -8.5D-01, 8.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.951059 5 Li s 131 -1.906612 7 Li s - 33 0.722650 2 H s 53 -0.715813 4 H s - 76 0.563245 5 Li pz 99 0.541561 6 Li px - 101 -0.543524 6 Li pz 132 -0.543450 7 Li px - 134 0.517526 7 Li pz 74 -0.511029 5 Li px + 73 2.010845 5 Li s 131 -1.966124 7 Li s + 33 0.732288 2 H s 53 -0.725810 4 H s + 76 0.567180 5 Li pz 99 0.545864 6 Li px + 101 -0.548021 6 Li pz 132 -0.547416 7 Li px + 134 0.520840 7 Li pz 74 -0.514308 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.964236D-02 - MO Center= 1.9D-01, 9.6D-01, 1.9D-01, r^2= 2.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.957618D-02 + MO Center= 1.8D-01, 9.8D-01, 1.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.129134 6 Li s 14 -3.548730 1 Li s - 150 2.804853 8 H s 43 -2.504461 3 H s - 98 1.396986 6 Li s 131 -0.935412 7 Li s - 104 0.923715 6 Li py 73 -0.913545 5 Li s - 128 -0.800240 7 Li px 72 -0.780588 5 Li pz + 102 5.077443 6 Li s 14 -3.511338 1 Li s + 150 2.816137 8 H s 43 -2.517013 3 H s + 98 1.398235 6 Li s 131 -0.927001 7 Li s + 73 -0.905067 5 Li s 104 0.904674 6 Li py + 128 -0.800610 7 Li px 72 -0.780849 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.399738D-02 - MO Center= 4.2D-01, -2.8D+00, 4.0D-01, r^2= 3.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.381653D-02 + MO Center= 4.3D-01, -2.7D+00, 4.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.586496 6 Li s 73 -2.083575 5 Li s - 131 -2.072537 7 Li s 33 -1.390200 2 H s - 53 -1.385647 4 H s 43 -0.948554 3 H s - 103 -0.862505 6 Li px 105 -0.851200 6 Li pz - 10 -0.807483 1 Li s 99 -0.627956 6 Li px + 102 5.882404 6 Li s 73 -2.301345 5 Li s + 131 -2.287116 7 Li s 33 -1.416013 2 H s + 53 -1.411343 4 H s 43 -0.972059 3 H s + 103 -0.906689 6 Li px 105 -0.895091 6 Li pz + 10 -0.803853 1 Li s 99 -0.634053 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.273203D-02 - MO Center= -2.8D-01, -1.2D+00, -2.7D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.257876D-02 + MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.137156 6 Li s 14 -2.775538 1 Li s - 43 -1.471889 3 H s 73 -1.401131 5 Li s - 131 -1.369762 7 Li s 150 1.324181 8 H s - 15 -0.774035 1 Li px 10 0.757304 1 Li s - 17 -0.748818 1 Li pz 100 -0.741764 6 Li py + 102 5.170624 6 Li s 14 -3.123472 1 Li s + 43 -1.473777 3 H s 150 1.339750 8 H s + 73 -1.257117 5 Li s 131 -1.221884 7 Li s + 15 -0.824478 1 Li px 17 -0.798702 1 Li pz + 10 0.771687 1 Li s 100 -0.760408 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.063207D-02 - MO Center= 1.0D+00, 5.6D-01, 1.0D+00, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.047578D-02 + MO Center= 1.0D+00, 4.5D-01, 1.0D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.190289 5 Li s 131 -2.158661 7 Li s - 103 -1.165701 6 Li px 105 1.168353 6 Li pz - 101 0.967880 6 Li pz 99 -0.957394 6 Li px - 76 0.783089 5 Li pz 132 -0.777644 7 Li px - 17 -0.635100 1 Li pz 13 -0.603527 1 Li pz + 73 2.373636 5 Li s 131 -2.349827 7 Li s + 103 -1.182008 6 Li px 105 1.182993 6 Li pz + 101 0.993865 6 Li pz 99 -0.983326 6 Li px + 76 0.829351 5 Li pz 132 -0.825096 7 Li px + 13 -0.621531 1 Li pz 17 -0.612614 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.700307D-02 - MO Center= 1.5D+00, -1.4D-01, 1.6D+00, r^2= 3.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.681175D-02 + MO Center= 1.5D+00, -1.2D-01, 1.5D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.830385 1 Li s 73 -3.740660 5 Li s - 131 -3.740909 7 Li s 150 -1.952802 8 H s - 10 1.830470 1 Li s 43 1.580386 3 H s - 15 1.321353 1 Li px 17 1.262477 1 Li pz - 104 1.101275 6 Li py 100 0.993693 6 Li py + 14 8.251784 1 Li s 73 -3.643431 5 Li s + 131 -3.629366 7 Li s 150 -1.960890 8 H s + 10 1.861229 1 Li s 43 1.586228 3 H s + 15 1.230541 1 Li px 17 1.176121 1 Li pz + 104 1.090899 6 Li py 100 0.993697 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.570335D-02 - MO Center= -8.4D-01, 6.4D-01, -7.1D-01, r^2= 4.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.541996D-02 + MO Center= -8.2D-01, 7.1D-01, -7.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.009611 1 Li pz 15 0.943866 1 Li px - 103 -0.819622 6 Li px 13 -0.792515 1 Li pz - 105 0.782229 6 Li pz 11 0.749675 1 Li px - 72 0.700553 5 Li pz 128 -0.703229 7 Li px - 132 -0.688261 7 Li px 76 0.677318 5 Li pz + 17 -1.014974 1 Li pz 15 0.957003 1 Li px + 13 -0.791088 1 Li pz 11 0.751096 1 Li px + 103 -0.727220 6 Li px 72 0.696731 5 Li pz + 105 0.697763 6 Li pz 128 -0.699907 7 Li px + 131 0.679516 7 Li s 73 -0.662232 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.322889D-02 - MO Center= -7.6D-01, 1.3D+00, -9.1D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.272136D-02 + MO Center= -7.8D-01, 1.3D+00, -9.1D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.307031 1 Li s 131 -3.648982 7 Li s - 73 -3.599262 5 Li s 102 3.605479 6 Li s - 98 1.228933 6 Li s 134 1.140218 7 Li pz - 74 1.117572 5 Li px 76 -1.018609 5 Li pz - 132 -1.000232 7 Li px 16 0.896838 1 Li py + 14 4.315491 1 Li s 131 -3.453906 7 Li s + 73 -3.399763 5 Li s 102 3.205893 6 Li s + 98 1.259973 6 Li s 134 1.095909 7 Li pz + 74 1.073522 5 Li px 76 -0.966866 5 Li pz + 132 -0.952836 7 Li px 10 0.900768 1 Li s - Vector 26 Occ=0.000000D+00 E=-4.641265D-02 - MO Center= -8.5D-01, -1.5D-01, -8.8D-01, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.613111D-02 + MO Center= -8.5D-01, -1.5D-01, -8.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.012874 7 Li s 132 0.878223 7 Li px - 76 -0.842123 5 Li pz 73 -0.811538 5 Li s - 17 -0.545748 1 Li pz 15 0.500392 1 Li px - 105 0.351332 6 Li pz 74 -0.313757 5 Li px - 103 -0.288048 6 Li px 134 0.276554 7 Li pz + 132 -0.816748 7 Li px 76 0.792200 5 Li pz + 131 -0.744931 7 Li s 73 0.633097 5 Li s + 17 0.515183 1 Li pz 15 -0.489749 1 Li px + 105 -0.366013 6 Li pz 74 0.343456 5 Li px + 103 0.334404 6 Li px 134 -0.324546 7 Li pz - Vector 27 Occ=0.000000D+00 E=-4.616332D-02 - MO Center= 4.3D-01, -2.8D+00, 4.4D-01, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.548117D-02 + MO Center= 3.2D-01, -2.7D+00, 3.2D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.120369 1 Li s 73 -2.931010 5 Li s - 131 -2.855956 7 Li s 102 2.579909 6 Li s - 33 -1.322653 2 H s 53 -1.313615 4 H s - 103 -1.268236 6 Li px 105 -1.244790 6 Li pz - 98 1.160714 6 Li s 16 1.143453 1 Li py + 14 2.678023 1 Li s 73 -2.177937 5 Li s + 131 -2.141135 7 Li s 102 1.503206 6 Li s + 33 -1.337693 2 H s 53 -1.330398 4 H s + 98 1.232214 6 Li s 103 -1.110888 6 Li px + 105 -1.095597 6 Li pz 10 1.048213 1 Li s - Vector 28 Occ=0.000000D+00 E=-4.432340D-02 - MO Center= -7.6D-01, -7.6D-01, -7.4D-01, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.375786D-02 + MO Center= -6.3D-01, -9.0D-01, -6.2D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.179698 6 Li s 73 -9.307494 5 Li s - 131 -9.198681 7 Li s 14 5.906162 1 Li s - 104 2.731231 6 Li py 16 2.411272 1 Li py - 103 -1.486353 6 Li px 105 -1.449607 6 Li pz - 76 -1.435163 5 Li pz 132 -1.400693 7 Li px + 102 13.278865 6 Li s 73 -9.580982 5 Li s + 131 -9.485728 7 Li s 14 6.355526 1 Li s + 104 2.754343 6 Li py 16 2.487065 1 Li py + 103 -1.538062 6 Li px 105 -1.499682 6 Li pz + 76 -1.464298 5 Li pz 132 -1.431497 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.037885D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.959703D-02 + MO Center= -1.3D+00, -1.7D+00, -1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.692624 6 Li s 73 -3.293242 5 Li s - 131 -3.153563 7 Li s 14 1.780159 1 Li s - 16 1.352796 1 Li py 98 1.270187 6 Li s - 76 -1.200798 5 Li pz 132 -1.176912 7 Li px - 15 1.011549 1 Li px 17 0.975978 1 Li pz + 102 5.195503 6 Li s 73 -3.424258 5 Li s + 131 -3.020219 7 Li s 98 1.280015 6 Li s + 14 1.270834 1 Li s 16 1.276600 1 Li py + 76 -1.264137 5 Li pz 132 -1.135203 7 Li px + 15 0.908313 1 Li px 17 0.886281 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.020897D-02 - MO Center= 2.5D-01, -1.5D+00, 2.7D-01, r^2= 7.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.957862D-02 + MO Center= 2.8D-01, -1.5D+00, 2.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.509248 5 Li s 131 -4.338396 7 Li s - 76 1.430817 5 Li pz 132 -1.393508 7 Li px - 74 -1.331544 5 Li px 134 1.302427 7 Li pz - 33 0.965016 2 H s 53 -0.960563 4 H s - 133 -0.780031 7 Li py 75 0.719599 5 Li py + 131 -3.431568 7 Li s 73 3.282163 5 Li s + 132 -1.299967 7 Li px 76 1.227228 5 Li pz + 74 -1.160397 5 Li px 134 1.115365 7 Li pz + 53 -0.925069 4 H s 75 0.922092 5 Li py + 133 -0.918645 7 Li py 33 0.888290 2 H s - Vector 31 Occ=0.000000D+00 E=-3.784811D-02 - MO Center= 2.2D-01, -7.9D-02, 1.5D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.713855D-02 + MO Center= 2.2D-01, -5.8D-02, 1.5D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.956827 1 Li s 131 -15.645437 7 Li s - 73 -15.464581 5 Li s 102 13.610314 6 Li s - 75 3.258459 5 Li py 133 3.244656 7 Li py - 134 2.509874 7 Li pz 74 2.416655 5 Li px - 132 -2.155202 7 Li px 76 -2.139436 5 Li pz + 14 17.878983 1 Li s 131 -15.200045 7 Li s + 73 -15.059336 5 Li s 102 12.833749 6 Li s + 75 3.202119 5 Li py 133 3.184485 7 Li py + 134 2.474700 7 Li pz 74 2.392583 5 Li px + 76 -2.042028 5 Li pz 132 -2.051142 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.625322D-02 - MO Center= -2.0D-01, -1.5D+00, -2.2D-01, r^2= 4.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.595890D-02 + MO Center= -2.0D-01, -1.5D+00, -2.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.730543 5 Li s 131 -17.638283 7 Li s - 69 3.906091 5 Li s 127 -3.922493 7 Li s - 17 3.862008 1 Li pz 15 -3.839567 1 Li px - 75 -3.199142 5 Li py 133 3.157252 7 Li py - 103 -2.730642 6 Li px 105 2.738716 6 Li pz + 73 17.201240 5 Li s 131 -17.111298 7 Li s + 69 4.021167 5 Li s 127 -4.037116 7 Li s + 17 3.708918 1 Li pz 15 -3.689543 1 Li px + 75 -3.026446 5 Li py 133 2.985193 7 Li py + 33 2.670052 2 H s 53 -2.664823 4 H s - Vector 33 Occ=0.000000D+00 E=-2.712226D-02 - MO Center= 1.4D+00, -8.7D-01, 1.4D+00, r^2= 9.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.634891D-02 + MO Center= 1.3D+00, -8.7D-01, 1.3D+00, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -40.268390 6 Li s 14 39.001422 1 Li s - 103 6.543774 6 Li px 105 6.426783 6 Li pz - 17 5.512085 1 Li pz 15 5.456332 1 Li px - 104 -3.454671 6 Li py 16 3.225734 1 Li py - 76 2.219829 5 Li pz 134 2.213484 7 Li pz + 102 -39.411941 6 Li s 14 38.060520 1 Li s + 103 6.268962 6 Li px 105 6.145891 6 Li pz + 17 5.203306 1 Li pz 15 5.167434 1 Li px + 104 -3.712207 6 Li py 16 3.455268 1 Li py + 76 2.342637 5 Li pz 132 2.340848 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.587136D-02 - MO Center= 6.0D-02, -1.1D+00, 1.1D-01, r^2= 8.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.491564D-02 + MO Center= 2.4D-01, -1.1D+00, 2.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.147068 6 Li s 104 -3.366253 6 Li py - 16 3.277800 1 Li py 14 -3.065252 1 Li s - 17 -2.593819 1 Li pz 105 -2.561794 6 Li pz - 15 -2.537886 1 Li px 103 -2.541711 6 Li px - 132 2.058577 7 Li px 76 1.895131 5 Li pz + 102 6.457488 6 Li s 14 -4.676334 1 Li s + 16 3.103053 1 Li py 104 -3.064947 6 Li py + 103 -2.896701 6 Li px 105 -2.910568 6 Li pz + 15 -2.736058 1 Li px 17 -2.735546 1 Li pz + 132 1.822977 7 Li px 127 -1.802353 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.558966D-02 - MO Center= 6.5D-01, 1.0D+00, 6.1D-01, r^2= 8.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.440982D-02 + MO Center= 8.3D-01, 4.7D-01, 8.0D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.675937 5 Li s 131 -14.624608 7 Li s - 134 4.803396 7 Li pz 74 -4.757623 5 Li px - 15 -3.272001 1 Li px 17 3.051945 1 Li pz - 76 2.301960 5 Li pz 53 2.248825 4 H s - 33 -2.215076 2 H s 132 -2.218292 7 Li px + 73 11.774242 5 Li s 131 -11.736358 7 Li s + 74 -4.642203 5 Li px 134 4.645139 7 Li pz + 15 -3.088596 1 Li px 17 2.976106 1 Li pz + 53 1.908936 4 H s 33 -1.882222 2 H s + 105 -1.840324 6 Li pz 103 1.637537 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.368720D-02 - MO Center= -4.6D-02, 5.9D-01, -1.8D-02, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.279870D-02 + MO Center= -8.0D-02, 1.2D+00, -3.1D-02, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.988532 5 Li s 131 -15.913105 7 Li s - 103 -5.338597 6 Li px 105 5.348013 6 Li pz - 76 3.919237 5 Li pz 132 -3.905784 7 Li px - 75 -3.530269 5 Li py 133 3.501678 7 Li py - 127 2.505698 7 Li s 69 -2.486421 5 Li s + 73 19.106666 5 Li s 131 -19.007248 7 Li s + 103 -4.933575 6 Li px 105 4.914565 6 Li pz + 75 -4.093605 5 Li py 133 4.057497 7 Li py + 76 3.899361 5 Li pz 132 -3.876959 7 Li px + 127 2.675985 7 Li s 69 -2.652993 5 Li s - Vector 37 Occ=0.000000D+00 E=-2.263117D-02 - MO Center= -7.4D-01, -7.6D-01, -7.2D-01, r^2= 7.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.198559D-02 + MO Center= -8.7D-01, -7.8D-01, -8.7D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.346227 1 Li px 73 -5.316391 5 Li s - 17 -5.087632 1 Li pz 131 4.906368 7 Li s - 132 -2.306254 7 Li px 76 2.288757 5 Li pz - 127 -2.145644 7 Li s 69 1.962531 5 Li s - 74 1.949556 5 Li px 75 1.875038 5 Li py + 15 5.078139 1 Li px 17 -4.867704 1 Li pz + 132 -2.920153 7 Li px 76 2.899091 5 Li pz + 73 -2.520623 5 Li s 131 2.163212 7 Li s + 105 2.078343 6 Li pz 103 -1.855812 6 Li px + 74 1.711121 5 Li px 13 1.673550 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.191343D-02 - MO Center= -1.4D+00, 1.5D-01, -1.4D+00, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.125685D-02 + MO Center= -1.5D+00, 2.5D-01, -1.5D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.322128 1 Li s 102 -17.659876 6 Li s - 131 -6.161618 7 Li s 73 -5.550161 5 Li s - 17 5.480876 1 Li pz 15 5.231534 1 Li px - 69 -3.499851 5 Li s 103 3.372121 6 Li px - 105 3.316069 6 Li pz 127 -3.329589 7 Li s + 14 31.371911 1 Li s 102 -18.005731 6 Li s + 131 -6.943995 7 Li s 73 -6.482574 5 Li s + 17 5.776009 1 Li pz 15 5.585824 1 Li px + 103 3.491958 6 Li px 105 3.419965 6 Li pz + 69 -3.318230 5 Li s 127 -3.189256 7 Li s - Vector 39 Occ=0.000000D+00 E=-1.868740D-02 - MO Center= 4.2D-02, -8.9D-01, 1.9D-02, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-1.784646D-02 + MO Center= 1.2D-01, -1.1D+00, 9.0D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.058990 1 Li s 73 -16.707560 5 Li s - 131 -16.636069 7 Li s 102 7.376796 6 Li s - 98 -5.750174 6 Li s 16 4.984437 1 Li py - 134 3.495006 7 Li pz 74 3.461075 5 Li px - 33 3.305711 2 H s 53 3.280300 4 H s + 14 24.755867 1 Li s 73 -16.386497 5 Li s + 131 -16.295304 7 Li s 102 8.002606 6 Li s + 98 -5.891328 6 Li s 16 4.918831 1 Li py + 134 3.444224 7 Li pz 74 3.414845 5 Li px + 33 3.197817 2 H s 53 3.169985 4 H s - Vector 40 Occ=0.000000D+00 E=-1.318769D-02 - MO Center= -4.6D-02, -2.6D-01, -4.5D-02, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.300138D-02 + MO Center= -7.1D-02, -2.3D-01, -6.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.078699 6 Li s 14 -28.926724 1 Li s - 10 -7.842308 1 Li s 98 7.319857 6 Li s - 103 -5.404378 6 Li px 105 -5.297290 6 Li pz - 15 -4.310731 1 Li px 17 -4.265573 1 Li pz - 11 -3.004602 1 Li px 104 2.997179 6 Li py + 102 35.491537 6 Li s 14 -28.694922 1 Li s + 10 -7.899780 1 Li s 98 7.238378 6 Li s + 103 -5.483305 6 Li px 105 -5.372579 6 Li pz + 15 -4.301777 1 Li px 17 -4.255932 1 Li pz + 73 -3.266565 5 Li s 131 -3.253430 7 Li s - Vector 41 Occ=0.000000D+00 E=-8.901387D-03 - MO Center= -1.5D-02, -1.3D+00, -2.0D-02, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-8.274278D-03 + MO Center= -2.1D-02, -1.3D+00, -2.5D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.396493 6 Li s 14 -8.296394 1 Li s - 103 -1.857325 6 Li px 105 -1.795237 6 Li pz - 131 -1.636304 7 Li s 73 -1.491535 5 Li s - 15 -1.402849 1 Li px 17 -1.362534 1 Li pz - 98 1.281841 6 Li s 72 -1.192256 5 Li pz + 102 9.799168 6 Li s 14 -7.139667 1 Li s + 131 -1.930426 7 Li s 73 -1.791469 5 Li s + 103 -1.736936 6 Li px 105 -1.678390 6 Li pz + 15 -1.273730 1 Li px 17 -1.235670 1 Li pz + 98 1.212575 6 Li s 72 -1.187269 5 Li pz - Vector 42 Occ=0.000000D+00 E=-4.385467D-03 - MO Center= -3.7D-01, 1.5D+00, -3.6D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.968445D-03 + MO Center= -3.8D-01, 1.4D+00, -3.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.213538 1 Li s 73 -9.948155 5 Li s - 131 -9.912885 7 Li s 102 8.837967 6 Li s - 10 4.829457 1 Li s 98 2.983745 6 Li s - 33 -2.450055 2 H s 53 -2.441177 4 H s - 43 2.426854 3 H s 69 -2.119773 5 Li s + 14 10.362046 1 Li s 73 -9.864398 5 Li s + 131 -9.818356 7 Li s 102 8.555560 6 Li s + 10 4.873334 1 Li s 98 2.959923 6 Li s + 33 -2.443853 2 H s 53 -2.436538 4 H s + 43 2.390371 3 H s 69 -2.137995 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.431382D-03 - MO Center= -1.9D-01, -8.6D-01, -1.8D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.679946D-03 + MO Center= -2.0D-01, -8.8D-01, -2.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.993993 5 Li s 131 -8.835226 7 Li s - 15 -2.489382 1 Li px 17 2.499347 1 Li pz - 33 -1.496364 2 H s 76 1.497141 5 Li pz - 53 1.481401 4 H s 132 -1.468929 7 Li px - 74 -1.166638 5 Li px 134 1.161427 7 Li pz + 73 9.050098 5 Li s 131 -8.905137 7 Li s + 17 2.527420 1 Li pz 15 -2.513918 1 Li px + 33 -1.522322 2 H s 53 1.506742 4 H s + 76 1.497793 5 Li pz 132 -1.471630 7 Li px + 74 -1.173266 5 Li px 134 1.170657 7 Li pz - Vector 44 Occ=0.000000D+00 E= 3.284217D-03 - MO Center= -3.9D-01, -9.4D-01, -3.2D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 3.525974D-03 + MO Center= -3.9D-01, -9.5D-01, -3.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.570181 5 Li s 131 -11.930680 7 Li s - 33 -4.436554 2 H s 53 4.398585 4 H s - 15 -2.089620 1 Li px 17 1.919109 1 Li pz - 105 1.901937 6 Li pz 103 -1.878342 6 Li px - 75 -1.758230 5 Li py 74 -1.671777 5 Li px + 73 12.292136 5 Li s 131 -11.706433 7 Li s + 33 -4.431007 2 H s 53 4.392851 4 H s + 15 -2.054836 1 Li px 17 1.899140 1 Li pz + 105 1.880988 6 Li pz 103 -1.857467 6 Li px + 75 -1.721936 5 Li py 74 -1.617044 5 Li px - Vector 45 Occ=0.000000D+00 E= 4.483907D-03 - MO Center= -2.5D-01, 5.9D-01, -3.0D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 4.811457D-03 + MO Center= -2.4D-01, 5.8D-01, -2.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.355055 1 Li s 131 -11.021327 7 Li s - 73 -10.582095 5 Li s 69 -3.762799 5 Li s - 127 -3.769299 7 Li s 17 2.946522 1 Li pz - 15 2.888299 1 Li px 16 2.486463 1 Li py - 102 2.479676 6 Li s 134 2.036942 7 Li pz + 14 20.479512 1 Li s 131 -11.111230 7 Li s + 73 -10.762582 5 Li s 69 -3.877637 5 Li s + 127 -3.886182 7 Li s 17 2.962947 1 Li pz + 15 2.919817 1 Li px 102 2.697359 6 Li s + 16 2.546885 1 Li py 134 2.060417 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.023627D-02 - MO Center= 3.7D-02, -4.7D-01, 5.2D-02, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.054485D-02 + MO Center= 4.7D-02, -4.3D-01, 6.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.075836 7 Li s 69 5.009985 5 Li s - 10 -4.196205 1 Li s 98 2.684260 6 Li s - 131 -2.608756 7 Li s 14 2.495271 1 Li s - 73 -2.264594 5 Li s 11 -1.883720 1 Li px - 13 -1.858921 1 Li pz 133 1.416063 7 Li py + 127 4.949966 7 Li s 69 4.885864 5 Li s + 10 -4.062004 1 Li s 14 3.285805 1 Li s + 131 -2.843043 7 Li s 98 2.770901 6 Li s + 73 -2.505766 5 Li s 11 -1.850444 1 Li px + 13 -1.825611 1 Li pz 133 1.468453 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.284150D-02 - MO Center= -1.7D-01, 7.7D-01, -1.6D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.314070D-02 + MO Center= -1.7D-01, 7.5D-01, -1.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.020325 5 Li s 131 -9.896807 7 Li s - 69 -2.796173 5 Li s 127 2.711135 7 Li s - 134 2.312571 7 Li pz 74 -2.278109 5 Li px - 76 2.156209 5 Li pz 132 -2.082027 7 Li px - 130 -1.040601 7 Li pz 70 1.033852 5 Li px + 73 10.161568 5 Li s 131 -10.036961 7 Li s + 69 -2.784608 5 Li s 127 2.701376 7 Li s + 134 2.344623 7 Li pz 74 -2.310859 5 Li px + 76 2.189212 5 Li pz 132 -2.115095 7 Li px + 105 1.035824 6 Li pz 130 -1.035004 7 Li pz - Vector 48 Occ=0.000000D+00 E= 1.720680D-02 - MO Center= 2.0D-03, -1.1D+00, -1.6D-02, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.756666D-02 + MO Center= 9.4D-03, -1.1D+00, -9.0D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.893242 6 Li s 73 -5.005898 5 Li s - 131 -5.011618 7 Li s 10 -3.371845 1 Li s - 14 -2.938815 1 Li s 104 1.890918 6 Li py - 132 -1.840846 7 Li px 76 -1.815203 5 Li pz - 11 -1.655098 1 Li px 13 -1.622248 1 Li pz + 102 13.708460 6 Li s 73 -5.155027 5 Li s + 131 -5.166383 7 Li s 10 -3.469762 1 Li s + 14 -2.459262 1 Li s 104 1.898406 6 Li py + 132 -1.866480 7 Li px 76 -1.839890 5 Li pz + 11 -1.670544 1 Li px 13 -1.637986 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.234510D-02 - MO Center= -7.8D-02, -1.9D+00, -1.3D-02, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.258757D-02 + MO Center= -8.4D-02, -1.9D+00, -2.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.208249 6 Li s 131 -14.920542 7 Li s - 73 -14.243256 5 Li s 14 9.019364 1 Li s - 98 -8.782454 6 Li s 33 4.222733 2 H s - 53 4.141291 4 H s 103 -2.996926 6 Li px - 105 -2.835953 6 Li pz 104 2.564094 6 Li py + 102 21.417122 6 Li s 131 -14.950771 7 Li s + 73 -14.292878 5 Li s 14 8.868054 1 Li s + 98 -8.754880 6 Li s 33 4.181856 2 H s + 53 4.102695 4 H s 103 -3.022655 6 Li px + 105 -2.863928 6 Li pz 104 2.560875 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.466539D-02 - MO Center= -5.9D-02, -5.7D-01, -1.6D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.489587D-02 + MO Center= -6.2D-02, -5.7D-01, -1.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.562173 5 Li s 131 -23.200087 7 Li s - 17 4.285547 1 Li pz 15 -4.158353 1 Li px - 75 -4.002973 5 Li py 133 3.912466 7 Li py - 105 3.440315 6 Li pz 103 -3.268548 6 Li px - 134 3.275478 7 Li pz 74 -3.243717 5 Li px + 73 23.763963 5 Li s 131 -23.415525 7 Li s + 17 4.332455 1 Li pz 15 -4.202415 1 Li px + 75 -4.040307 5 Li py 133 3.951235 7 Li py + 105 3.471109 6 Li pz 103 -3.299560 6 Li px + 134 3.308472 7 Li pz 74 -3.273513 5 Li px - Vector 51 Occ=0.000000D+00 E= 2.973984D-02 - MO Center= -4.4D-01, -7.1D-01, -4.6D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.994833D-02 + MO Center= -4.5D-01, -7.4D-01, -4.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.643354 1 Li s 102 -18.114283 6 Li s - 10 -6.759240 1 Li s 73 -6.064090 5 Li s - 131 -5.791936 7 Li s 15 4.387747 1 Li px - 17 4.268797 1 Li pz 98 3.980732 6 Li s - 103 3.231322 6 Li px 105 3.152512 6 Li pz + 14 30.885101 1 Li s 102 -18.258811 6 Li s + 10 -6.693633 1 Li s 73 -6.118226 5 Li s + 131 -5.836383 7 Li s 15 4.409449 1 Li px + 17 4.288884 1 Li pz 98 3.931305 6 Li s + 103 3.252077 6 Li px 105 3.171133 6 Li pz - Vector 52 Occ=0.000000D+00 E= 4.120525D-02 - MO Center= 1.1D-01, -6.6D-01, 8.1D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 4.132014D-02 + MO Center= 1.9D-01, -6.5D-01, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.324158 7 Li s 131 -3.244451 7 Li s - 102 2.905801 6 Li s 128 2.484566 7 Li px - 103 -2.232707 6 Li px 98 -2.221012 6 Li s - 33 -2.048142 2 H s 99 2.017881 6 Li px - 105 1.843497 6 Li pz 132 -1.824539 7 Li px + 127 3.851880 7 Li s 131 -2.974762 7 Li s + 128 2.317439 7 Li px 103 -2.287703 6 Li px + 102 2.223503 6 Li s 99 2.059571 6 Li px + 105 2.011703 6 Li pz 101 -1.878269 6 Li pz + 33 -1.781463 2 H s 132 -1.765536 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.129343D-02 - MO Center= 6.7D-01, -7.8D-01, -5.4D-02, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.142510D-02 + MO Center= 5.8D-01, -8.0D-01, -2.2D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.555868 6 Li s 69 6.472201 5 Li s - 73 -5.196049 5 Li s 98 -4.904034 6 Li s - 127 4.868217 7 Li s 131 -4.232576 7 Li s - 10 -3.463054 1 Li s 53 -3.382398 4 H s - 14 3.311067 1 Li s 72 2.939291 5 Li pz + 102 6.700811 6 Li s 69 6.523204 5 Li s + 73 -5.434843 5 Li s 127 5.262441 7 Li s + 98 -5.044884 6 Li s 131 -4.625956 7 Li s + 14 3.821592 1 Li s 10 -3.654980 1 Li s + 53 -3.458389 4 H s 33 -2.993678 2 H s - Vector 54 Occ=0.000000D+00 E= 4.605854D-02 - MO Center= -3.5D-01, -1.1D+00, -3.6D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.615425D-02 + MO Center= -3.4D-01, -1.1D+00, -3.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.916270 1 Li s 10 -7.281495 1 Li s - 73 -6.241070 5 Li s 131 -6.229587 7 Li s - 33 -3.353384 2 H s 53 -3.336885 4 H s - 16 2.996203 1 Li py 69 2.993662 5 Li s - 127 3.005438 7 Li s 98 2.950636 6 Li s + 14 14.914501 1 Li s 10 -7.230158 1 Li s + 73 -6.240348 5 Li s 131 -6.228901 7 Li s + 33 -3.330484 2 H s 53 -3.314339 4 H s + 16 3.011579 1 Li py 98 2.994670 6 Li s + 69 2.933164 5 Li s 127 2.943959 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.110349D-02 - MO Center= -1.3D-01, 7.4D-01, -1.3D-01, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.130580D-02 + MO Center= -1.4D-01, 7.3D-01, -1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.766115 6 Li s 14 25.262758 1 Li s - 150 4.545783 8 H s 43 -4.517756 3 H s - 103 4.325146 6 Li px 15 4.254256 1 Li px - 105 4.252740 6 Li pz 17 4.197587 1 Li pz - 98 3.557887 6 Li s 10 -2.675400 1 Li s + 102 -25.842630 6 Li s 14 25.279162 1 Li s + 150 4.539699 8 H s 43 -4.506837 3 H s + 103 4.345519 6 Li px 15 4.269782 1 Li px + 105 4.273112 6 Li pz 17 4.213143 1 Li pz + 98 3.589373 6 Li s 10 -2.664183 1 Li s - Vector 56 Occ=0.000000D+00 E= 5.695184D-02 - MO Center= -7.1D-01, -9.6D-01, -6.4D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 5.700584D-02 + MO Center= -7.1D-01, -9.6D-01, -6.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.626707 7 Li s 69 4.346803 5 Li s - 73 -3.554137 5 Li s 131 3.392882 7 Li s - 13 2.301229 1 Li pz 11 -2.206602 1 Li px - 17 -1.912383 1 Li pz 15 1.883168 1 Li px - 130 1.734693 7 Li pz 71 -1.665133 5 Li py + 127 -4.631607 7 Li s 69 4.359904 5 Li s + 73 -3.681202 5 Li s 131 3.523620 7 Li s + 13 2.302088 1 Li pz 11 -2.207868 1 Li px + 17 -1.946903 1 Li pz 15 1.917241 1 Li px + 130 1.733731 7 Li pz 71 -1.665988 5 Li py - Vector 57 Occ=0.000000D+00 E= 5.979428D-02 - MO Center= -5.1D-01, -4.8D-01, -5.3D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 5.989435D-02 + MO Center= -5.1D-01, -4.7D-01, -5.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.193795 6 Li s 14 -7.707720 1 Li s - 98 4.785419 6 Li s 69 -4.395905 5 Li s - 127 -4.167455 7 Li s 10 3.836461 1 Li s - 43 2.959631 3 H s 12 2.470757 1 Li py - 70 1.736054 5 Li px 150 -1.680673 8 H s + 102 10.283336 6 Li s 14 -7.823080 1 Li s + 98 4.762688 6 Li s 69 -4.406901 5 Li s + 127 -4.185312 7 Li s 10 3.831129 1 Li s + 43 2.978185 3 H s 12 2.474330 1 Li py + 70 1.737102 5 Li px 150 -1.701585 8 H s - Vector 58 Occ=0.000000D+00 E= 6.507887D-02 + Vector 58 Occ=0.000000D+00 E= 6.523335D-02 MO Center= -1.2D-01, -5.0D-01, -1.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.906832 5 Li s 131 -7.818243 7 Li s - 53 4.240901 4 H s 33 -4.206247 2 H s - 69 -3.043964 5 Li s 127 3.030606 7 Li s - 74 -1.707923 5 Li px 134 1.691512 7 Li pz - 76 1.654344 5 Li pz 132 -1.661226 7 Li px + 73 7.973846 5 Li s 131 -7.884284 7 Li s + 53 4.243256 4 H s 33 -4.200651 2 H s + 69 -3.037131 5 Li s 127 3.031232 7 Li s + 74 -1.727157 5 Li px 134 1.710132 7 Li pz + 76 1.673708 5 Li pz 132 -1.681961 7 Li px - Vector 59 Occ=0.000000D+00 E= 6.734599D-02 - MO Center= -1.8D-01, -5.8D-01, -2.1D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 6.737546D-02 + MO Center= -1.7D-01, -5.8D-01, -2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.306552 1 Li s 102 -12.010669 6 Li s - 10 9.171921 1 Li s 98 -5.384677 6 Li s - 11 3.093759 1 Li px 13 3.047021 1 Li pz - 99 2.206012 6 Li px 101 2.211661 6 Li pz - 150 1.972657 8 H s 17 1.793074 1 Li pz + 14 13.342899 1 Li s 102 -12.034616 6 Li s + 10 9.172823 1 Li s 98 -5.373531 6 Li s + 11 3.092153 1 Li px 13 3.048733 1 Li pz + 99 2.205748 6 Li px 101 2.214664 6 Li pz + 150 1.983443 8 H s 17 1.800027 1 Li pz - Vector 60 Occ=0.000000D+00 E= 7.938134D-02 - MO Center= 5.7D-02, -6.3D-01, 3.5D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 7.957786D-02 + MO Center= 5.4D-02, -6.4D-01, 3.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.209694 2 H s 53 7.230350 4 H s - 14 6.789110 1 Li s 98 -4.411775 6 Li s - 131 -3.790294 7 Li s 73 -3.753539 5 Li s - 69 -3.053584 5 Li s 127 -3.021343 7 Li s - 71 1.672099 5 Li py 129 1.652590 7 Li py + 33 7.232472 2 H s 53 7.251181 4 H s + 14 6.753730 1 Li s 98 -4.433969 6 Li s + 131 -3.782617 7 Li s 73 -3.748716 5 Li s + 69 -3.026596 5 Li s 127 -2.996550 7 Li s + 71 1.666910 5 Li py 129 1.648354 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.185904D-01 + Vector 61 Occ=0.000000D+00 E= 1.186045D-01 MO Center= -8.4D-02, -2.4D-01, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.541888 1 Li s 102 1.476086 6 Li s - 73 -1.448136 5 Li s 131 -1.453238 7 Li s - 127 -1.099436 7 Li s 69 -1.092158 5 Li s - 123 0.854185 7 Li s 65 0.849186 5 Li s - 32 -0.841222 2 H s 52 -0.842854 4 H s + 14 1.544700 1 Li s 102 1.472202 6 Li s + 73 -1.448286 5 Li s 131 -1.452365 7 Li s + 127 -1.090349 7 Li s 69 -1.082932 5 Li s + 123 0.854507 7 Li s 65 0.849416 5 Li s + 32 -0.841217 2 H s 52 -0.842750 4 H s - Vector 62 Occ=0.000000D+00 E= 1.249178D-01 + Vector 62 Occ=0.000000D+00 E= 1.249327D-01 MO Center= -1.5D-01, -2.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.880341 1 Li s 14 1.230840 1 Li s - 43 1.204922 3 H s 150 -1.179174 8 H s - 98 -1.134024 6 Li s 145 0.561328 7 Li dyz - 84 0.558374 5 Li dxy 142 0.553736 7 Li dxy - 87 0.546193 5 Li dyz 11 0.539699 1 Li px + 10 1.874849 1 Li s 14 1.218505 1 Li s + 43 1.205633 3 H s 150 -1.181768 8 H s + 98 -1.127741 6 Li s 84 0.558796 5 Li dxy + 145 0.561066 7 Li dyz 142 0.553413 7 Li dxy + 87 0.546961 5 Li dyz 11 0.538584 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.293342D-01 - MO Center= -1.1D-01, 2.6D-01, -9.9D-02, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.293567D-01 + MO Center= -1.1D-01, 2.6D-01, -9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.782896 7 Li dxy 87 0.767228 5 Li dyz - 73 0.569448 5 Li s 131 -0.571599 7 Li s - 33 0.547238 2 H s 53 -0.524785 4 H s - 84 0.446571 5 Li dxy 145 -0.436408 7 Li dyz - 88 0.372143 5 Li dzz 141 -0.366178 7 Li dxx + 142 -0.783204 7 Li dxy 87 0.766709 5 Li dyz + 73 0.571192 5 Li s 131 -0.572956 7 Li s + 33 0.549269 2 H s 53 -0.526488 4 H s + 84 0.445799 5 Li dxy 145 -0.436409 7 Li dyz + 88 0.372047 5 Li dzz 141 -0.366328 7 Li dxx - Vector 64 Occ=0.000000D+00 E= 1.421410D-01 + Vector 64 Occ=0.000000D+00 E= 1.421117D-01 MO Center= 1.2D-01, -3.4D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.836784 2 H s 53 -2.806427 4 H s - 13 -0.615133 1 Li pz 11 0.600112 1 Li px - 144 -0.584009 7 Li dyy 86 0.574882 5 Li dyy - 97 -0.564241 6 Li pz 95 0.560315 6 Li px - 116 0.498091 6 Li dyz 113 -0.491609 6 Li dxy + 33 2.839050 2 H s 53 -2.809659 4 H s + 13 -0.615558 1 Li pz 11 0.600493 1 Li px + 144 -0.582328 7 Li dyy 86 0.573385 5 Li dyy + 97 -0.564138 6 Li pz 95 0.560065 6 Li px + 116 0.499309 6 Li dyz 113 -0.492638 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.559495D-01 + Vector 65 Occ=0.000000D+00 E= 1.559200D-01 MO Center= -2.8D-01, -4.9D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.684874 2 H s 53 -1.590703 4 H s - 84 -0.789924 5 Li dxy 145 0.792723 7 Li dyz - 9 -0.683820 1 Li pz 7 0.665172 1 Li px - 28 0.453008 1 Li dyz 25 -0.433011 1 Li dxy - 73 -0.412283 5 Li s 144 -0.401747 7 Li dyy + 33 1.696317 2 H s 53 -1.602954 4 H s + 84 -0.790938 5 Li dxy 145 0.793432 7 Li dyz + 9 -0.683446 1 Li pz 7 0.664975 1 Li px + 28 0.452674 1 Li dyz 25 -0.432935 1 Li dxy + 73 -0.410838 5 Li s 144 -0.402403 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.638030D-01 - MO Center= 1.5D-02, -6.2D-01, -2.8D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.638460D-01 + MO Center= 1.5D-02, -6.2D-01, -2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.387572 4 H s 33 2.347213 2 H s - 69 -1.952805 5 Li s 127 -1.952938 7 Li s - 10 1.774324 1 Li s 14 1.615065 1 Li s - 73 -1.486336 5 Li s 131 -1.492954 7 Li s - 102 1.434157 6 Li s 12 1.103583 1 Li py + 53 2.400607 4 H s 33 2.361181 2 H s + 69 -1.951770 5 Li s 127 -1.951898 7 Li s + 10 1.761721 1 Li s 14 1.630488 1 Li s + 73 -1.499893 5 Li s 131 -1.506318 7 Li s + 102 1.447814 6 Li s 12 1.101728 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.744933D-01 - MO Center= -9.8D-02, 1.4D-01, -8.9D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.745189D-01 + MO Center= -9.8D-02, 1.4D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.989362 5 Li s 131 -1.960893 7 Li s - 33 -0.946003 2 H s 53 0.913995 4 H s - 86 -0.734361 5 Li dyy 144 0.734612 7 Li dyy - 85 -0.665180 5 Li dxz 143 0.656721 7 Li dxz - 145 0.644027 7 Li dyz 84 -0.623090 5 Li dxy + 73 1.990993 5 Li s 131 -1.962564 7 Li s + 33 -0.959173 2 H s 53 0.927517 4 H s + 86 -0.735384 5 Li dyy 144 0.735501 7 Li dyy + 85 -0.663050 5 Li dxz 143 0.654626 7 Li dxz + 145 0.643432 7 Li dyz 84 -0.622437 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.972468D-01 + Vector 68 Occ=0.000000D+00 E= 1.972736D-01 MO Center= 1.7D-01, -4.9D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.442718 2 H s 53 -2.440730 4 H s - 127 1.159190 7 Li s 69 -1.119494 5 Li s - 143 -0.988999 7 Li dxz 85 0.982581 5 Li dxz - 130 -0.698758 7 Li pz 70 0.675679 5 Li px - 52 0.648820 4 H s 32 -0.635735 2 H s + 33 2.457541 2 H s 53 -2.454998 4 H s + 127 1.151816 7 Li s 69 -1.112723 5 Li s + 143 -0.988348 7 Li dxz 85 0.982084 5 Li dxz + 130 -0.697728 7 Li pz 70 0.674802 5 Li px + 52 0.644318 4 H s 32 -0.631174 2 H s - Vector 69 Occ=0.000000D+00 E= 2.084936D-01 + Vector 69 Occ=0.000000D+00 E= 2.084310D-01 MO Center= 3.9D-02, -5.9D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.053620 6 Li s 14 -1.797891 1 Li s - 33 1.071067 2 H s 53 1.032652 4 H s - 95 0.833216 6 Li px 97 0.814771 6 Li pz - 26 0.751131 1 Li dxz 94 -0.665158 6 Li s - 88 0.645489 5 Li dzz 99 -0.647353 6 Li px + 102 2.045793 6 Li s 14 -1.783409 1 Li s + 33 1.083365 2 H s 53 1.045130 4 H s + 95 0.832505 6 Li px 97 0.814075 6 Li pz + 26 0.750979 1 Li dxz 94 -0.665762 6 Li s + 88 0.644985 5 Li dzz 99 -0.645363 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.149411D-01 + Vector 70 Occ=0.000000D+00 E= 2.149543D-01 MO Center= -3.3D-01, -1.0D+00, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.274835 4 H s 33 2.223327 2 H s - 127 -2.204436 7 Li s 69 -2.191271 5 Li s - 10 2.032596 1 Li s 14 1.759944 1 Li s - 114 1.250444 6 Li dxz 102 -0.954253 6 Li s - 13 0.876362 1 Li pz 27 -0.874931 1 Li dyy + 53 2.343190 4 H s 33 2.285213 2 H s + 127 -2.198032 7 Li s 69 -2.183942 5 Li s + 10 1.975586 1 Li s 14 1.797608 1 Li s + 114 1.254633 6 Li dxz 102 -0.925598 6 Li s + 27 -0.870926 1 Li dyy 13 0.866417 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.161438D-01 + Vector 71 Occ=0.000000D+00 E= 2.161164D-01 MO Center= -5.6D-01, -1.2D+00, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.941502 1 Li dxx 29 -0.936385 1 Li dzz - 33 0.847854 2 H s 53 -0.714335 4 H s - 28 0.614643 1 Li dyz 117 -0.552552 6 Li dzz - 112 0.548137 6 Li dxx 25 -0.528688 1 Li dxy - 11 0.452668 1 Li px 83 0.387248 5 Li dxx + 24 0.940675 1 Li dxx 29 -0.936908 1 Li dzz + 33 0.866151 2 H s 53 -0.705032 4 H s + 28 0.616061 1 Li dyz 117 -0.552878 6 Li dzz + 112 0.547011 6 Li dxx 25 -0.526910 1 Li dxy + 11 0.454752 1 Li px 83 0.388551 5 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.238913D-01 - MO Center= 3.4D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.239257D-01 + MO Center= 3.5D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.397475 6 Li s 33 -4.020108 2 H s - 53 -4.003715 4 H s 10 3.709222 1 Li s - 102 -3.009624 6 Li s 14 -2.750130 1 Li s - 73 2.703090 5 Li s 131 2.692568 7 Li s - 32 -1.997659 2 H s 52 -1.989650 4 H s + 98 5.396906 6 Li s 33 -3.936804 2 H s + 53 -3.921263 4 H s 10 3.610353 1 Li s + 102 -3.060144 6 Li s 73 2.685619 5 Li s + 131 2.675177 7 Li s 14 -2.655043 1 Li s + 32 -1.943048 2 H s 52 -1.934956 4 H s - Vector 73 Occ=0.000000D+00 E= 2.252219D-01 - MO Center= 1.3D-01, -6.4D-01, 1.1D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.252015D-01 + MO Center= 1.1D-01, -6.3D-01, 9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.069825 1 Li s 14 -2.355837 1 Li s - 33 -1.683657 2 H s 53 -1.682382 4 H s - 52 -1.373039 4 H s 32 -1.366197 2 H s - 7 1.057664 1 Li px 142 -1.057445 7 Li dxy - 87 -1.049731 5 Li dyz 9 1.043768 1 Li pz + 10 3.236403 1 Li s 14 -2.460981 1 Li s + 33 -1.837670 2 H s 53 -1.836268 4 H s + 32 -1.445681 2 H s 52 -1.452302 4 H s + 7 1.072607 1 Li px 9 1.058830 1 Li pz + 142 -1.044620 7 Li dxy 87 -1.036673 5 Li dyz - Vector 74 Occ=0.000000D+00 E= 2.508976D-01 - MO Center= -5.7D-01, -6.9D-01, -5.7D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.509216D-01 + MO Center= -5.6D-01, -6.9D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.583420 1 Li s 73 -1.529913 5 Li s - 131 -1.499826 7 Li s 10 -0.993512 1 Li s - 26 0.850272 1 Li dxz 145 0.853072 7 Li dyz - 84 0.842391 5 Li dxy 98 0.766936 6 Li s - 27 0.738787 1 Li dyy 33 0.715729 2 H s + 14 2.579324 1 Li s 73 -1.529405 5 Li s + 131 -1.498999 7 Li s 10 -0.977957 1 Li s + 26 0.849374 1 Li dxz 145 0.848948 7 Li dyz + 84 0.838289 5 Li dxy 98 0.781068 6 Li s + 27 0.737219 1 Li dyy 33 0.721070 2 H s - Vector 75 Occ=0.000000D+00 E= 2.766355D-01 - MO Center= 3.9D-01, -6.4D-01, 3.7D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.765767D-01 + MO Center= 4.0D-01, -6.4D-01, 3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.638104 5 Li s 73 -3.656137 5 Li s - 131 3.635857 7 Li s 127 -3.614421 7 Li s - 32 1.909771 2 H s 52 -1.915668 4 H s - 33 1.845013 2 H s 53 -1.846494 4 H s - 65 1.564714 5 Li s 123 -1.562966 7 Li s + 69 3.639999 5 Li s 73 -3.644105 5 Li s + 127 -3.610139 7 Li s 131 3.622721 7 Li s + 52 -1.898734 4 H s 32 1.886615 2 H s + 33 1.845065 2 H s 53 -1.849997 4 H s + 65 1.553895 5 Li s 123 -1.548253 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.794362D-01 + Vector 76 Occ=0.000000D+00 E= 2.794323D-01 MO Center= 2.3D-01, -5.3D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.814209 6 Li s 32 2.731076 2 H s - 52 2.723905 4 H s 127 -2.651286 7 Li s - 69 -2.599676 5 Li s 10 -2.421087 1 Li s - 123 -1.703950 7 Li s 65 -1.685285 5 Li s - 67 1.420667 5 Li py 125 1.425712 7 Li py + 98 3.808441 6 Li s 32 2.734341 2 H s + 52 2.722820 4 H s 127 -2.643917 7 Li s + 69 -2.583836 5 Li s 10 -2.453554 1 Li s + 123 -1.704932 7 Li s 65 -1.682661 5 Li s + 125 1.425384 7 Li py 67 1.417126 5 Li py - Vector 77 Occ=0.000000D+00 E= 2.977818D-01 - MO Center= -4.0D-01, -4.9D-01, -3.7D-01, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 2.977293D-01 + MO Center= -4.0D-01, -4.9D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.177309 1 Li s 98 -2.892471 6 Li s - 69 -2.316099 5 Li s 127 -2.327562 7 Li s - 32 2.027157 2 H s 52 2.003305 4 H s - 123 -1.457226 7 Li s 65 -1.437008 5 Li s - 28 1.304448 1 Li dyz 25 1.293746 1 Li dxy + 10 5.159482 1 Li s 98 -2.887003 6 Li s + 69 -2.325700 5 Li s 127 -2.336980 7 Li s + 32 2.043088 2 H s 52 2.020546 4 H s + 123 -1.465261 7 Li s 65 -1.445925 5 Li s + 28 1.300494 1 Li dyz 25 1.289816 1 Li dxy - Vector 78 Occ=0.000000D+00 E= 3.019028D-01 - MO Center= 8.0D-02, 1.3D-02, 8.1D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.020294D-01 + MO Center= 7.7D-02, 1.8D-02, 7.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.047898 5 Li s 131 -5.012755 7 Li s - 52 3.578589 4 H s 32 -3.558226 2 H s - 65 -2.289181 5 Li s 123 2.296609 7 Li s - 67 1.891015 5 Li py 33 -1.874226 2 H s - 125 -1.879346 7 Li py 53 1.856808 4 H s + 73 5.071117 5 Li s 131 -5.035799 7 Li s + 52 3.590772 4 H s 32 -3.571129 2 H s + 65 -2.300127 5 Li s 123 2.307800 7 Li s + 33 -1.898087 2 H s 67 1.895741 5 Li py + 53 1.880542 4 H s 125 -1.884299 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.181434D-01 + Vector 79 Occ=0.000000D+00 E= 3.180385D-01 MO Center= -6.7D-01, -9.4D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.410209 1 Li dxy 28 -1.393864 1 Li dyz - 69 -0.965080 5 Li s 11 0.942938 1 Li px - 13 -0.911142 1 Li pz 127 0.860321 7 Li s - 32 0.854610 2 H s 24 0.844341 1 Li dxx - 84 -0.846735 5 Li dxy 29 -0.831873 1 Li dzz + 25 1.409244 1 Li dxy 28 -1.393027 1 Li dyz + 69 -0.960139 5 Li s 11 0.942630 1 Li px + 13 -0.911080 1 Li pz 32 0.859677 2 H s + 127 0.856141 7 Li s 24 0.844213 1 Li dxx + 84 -0.845761 5 Li dxy 29 -0.832161 1 Li dzz - Vector 80 Occ=0.000000D+00 E= 3.295770D-01 - MO Center= -3.3D-02, 6.3D-01, -5.7D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.296154D-01 + MO Center= -3.4D-02, 6.1D-01, -5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.691514 1 Li s 102 -1.879078 6 Li s - 10 -1.791333 1 Li s 65 1.634076 5 Li s - 123 1.624364 7 Li s 127 1.260868 7 Li s - 69 1.236036 5 Li s 94 1.162720 6 Li s - 26 -1.148707 1 Li dxz 98 1.126146 6 Li s + 14 2.751717 1 Li s 102 -1.939661 6 Li s + 10 -1.817784 1 Li s 65 1.623428 5 Li s + 123 1.613140 7 Li s 127 1.246627 7 Li s + 69 1.222873 5 Li s 26 -1.175760 1 Li dxz + 94 1.167276 6 Li s 98 1.156922 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.346775D-01 - MO Center= -1.7D-01, -7.2D-01, -1.4D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.346275D-01 + MO Center= -1.6D-01, -7.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.440482 6 Li s 14 -5.958838 1 Li s - 98 -3.304143 6 Li s 10 2.723099 1 Li s - 26 2.242573 1 Li dxz 114 -2.151760 6 Li dxz - 95 1.697972 6 Li px 97 1.660905 6 Li pz - 6 1.550416 1 Li s 94 -1.429916 6 Li s + 102 7.382386 6 Li s 14 -5.885400 1 Li s + 98 -3.281212 6 Li s 10 2.691443 1 Li s + 26 2.225444 1 Li dxz 114 -2.139899 6 Li dxz + 95 1.684814 6 Li px 97 1.648117 6 Li pz + 6 1.545041 1 Li s 94 -1.411236 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.384633D-01 - MO Center= -6.3D-02, 9.6D-01, -3.4D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.384449D-01 + MO Center= -6.3D-02, 9.6D-01, -3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.646429 1 Li s 65 -1.869435 5 Li s - 123 -1.874283 7 Li s 73 -1.749276 5 Li s - 131 -1.712878 7 Li s 69 -1.228571 5 Li s - 127 -1.231204 7 Li s 102 1.109665 6 Li s - 149 -1.100264 8 H s 52 1.039414 4 H s + 14 2.647767 1 Li s 65 -1.872052 5 Li s + 123 -1.876010 7 Li s 73 -1.749143 5 Li s + 131 -1.715521 7 Li s 69 -1.229193 5 Li s + 127 -1.231042 7 Li s 102 1.114153 6 Li s + 149 -1.096347 8 H s 52 1.034561 4 H s - Vector 83 Occ=0.000000D+00 E= 3.488992D-01 + Vector 83 Occ=0.000000D+00 E= 3.489386D-01 MO Center= 1.7D-01, 8.5D-02, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.792506 5 Li s 131 -3.746345 7 Li s - 32 2.719004 2 H s 52 -2.709299 4 H s - 33 2.183660 2 H s 53 -2.164860 4 H s - 86 1.619644 5 Li dyy 144 -1.608960 7 Li dyy - 65 -1.177306 5 Li s 123 1.159024 7 Li s + 73 3.799904 5 Li s 131 -3.754198 7 Li s + 32 2.721981 2 H s 52 -2.712381 4 H s + 33 2.205300 2 H s 53 -2.186379 4 H s + 86 1.618594 5 Li dyy 144 -1.608238 7 Li dyy + 65 -1.177674 5 Li s 123 1.159922 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.595032D-01 + Vector 84 Occ=0.000000D+00 E= 3.595334D-01 MO Center= 5.1D-01, 1.3D+00, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.392038 1 Li s 102 -4.051406 6 Li s - 69 -2.626446 5 Li s 127 -2.543491 7 Li s - 98 2.388348 6 Li s 94 2.344513 6 Li s - 131 -2.023202 7 Li s 43 1.759327 3 H s - 73 -1.727373 5 Li s 10 1.607496 1 Li s + 14 7.381296 1 Li s 102 -4.082128 6 Li s + 69 -2.630573 5 Li s 127 -2.549466 7 Li s + 98 2.400998 6 Li s 94 2.359828 6 Li s + 131 -1.998858 7 Li s 43 1.758721 3 H s + 73 -1.710622 5 Li s 10 1.608314 1 Li s - Vector 85 Occ=0.000000D+00 E= 3.624514D-01 - MO Center= -3.4D-01, 9.4D-02, -1.2D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.624709D-01 + MO Center= -3.4D-01, 9.6D-02, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.028383 7 Li s 73 6.522537 5 Li s - 123 2.272159 7 Li s 65 -2.229187 5 Li s - 127 1.779414 7 Li s 69 -1.674522 5 Li s - 15 -1.372772 1 Li px 133 1.242365 7 Li py - 17 1.220188 1 Li pz 75 -1.185744 5 Li py + 131 -7.014315 7 Li s 73 6.523082 5 Li s + 123 2.269075 7 Li s 65 -2.227189 5 Li s + 127 1.778481 7 Li s 69 -1.676938 5 Li s + 15 -1.370584 1 Li px 133 1.241923 7 Li py + 17 1.222897 1 Li pz 75 -1.187073 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.636960D-01 - MO Center= 1.1D+00, -5.1D-01, 7.9D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.637356D-01 + MO Center= 1.1D+00, -5.0D-01, 7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.826986 6 Li s 14 -5.592272 1 Li s - 73 -4.131646 5 Li s 131 -3.047987 7 Li s - 94 -2.897233 6 Li s 98 -2.357388 6 Li s - 105 -1.676582 6 Li pz 103 -1.561988 6 Li px - 104 1.344305 6 Li py 115 1.327347 6 Li dyy + 102 12.835340 6 Li s 14 -5.592185 1 Li s + 73 -4.119420 5 Li s 131 -3.069887 7 Li s + 94 -2.899404 6 Li s 98 -2.357381 6 Li s + 105 -1.675806 6 Li pz 103 -1.565866 6 Li px + 104 1.344290 6 Li py 115 1.328796 6 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.759353D-01 + Vector 87 Occ=0.000000D+00 E= 3.759661D-01 MO Center= -1.4D+00, -1.4D+00, -1.4D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.098679 1 Li s 131 -5.262182 7 Li s - 73 -5.210048 5 Li s 10 -4.015920 1 Li s - 6 -3.697114 1 Li s 102 -3.099818 6 Li s - 27 1.850670 1 Li dyy 16 1.688540 1 Li py - 24 1.682412 1 Li dxx 29 1.687692 1 Li dzz + 14 14.128940 1 Li s 73 -5.239968 5 Li s + 131 -5.233398 7 Li s 10 -4.008202 1 Li s + 6 -3.693272 1 Li s 102 -3.131435 6 Li s + 27 1.848207 1 Li dyy 16 1.690516 1 Li py + 24 1.680212 1 Li dxx 29 1.683891 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.759586D-01 - MO Center= 1.2D-01, 1.5D-02, 1.8D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.760023D-01 + MO Center= 1.2D-01, 1.2D-02, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.106834 5 Li s 131 -1.805779 7 Li s - 66 0.965546 5 Li px 126 -0.946925 7 Li pz - 124 -0.636500 7 Li px 62 -0.624360 5 Li px - 76 0.625445 5 Li pz 122 0.619586 7 Li pz - 130 0.611860 7 Li pz 132 -0.607629 7 Li px + 73 2.037848 5 Li s 131 -1.895423 7 Li s + 66 0.956870 5 Li px 126 -0.953185 7 Li pz + 124 -0.632323 7 Li px 62 -0.620715 5 Li px + 76 0.621786 5 Li pz 122 0.622561 7 Li pz + 132 -0.614181 7 Li px 130 0.605851 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.801833D-01 - MO Center= -1.1D-01, -8.7D-01, -2.0D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.802061D-01 + MO Center= -1.2D-01, -8.7D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.638978 6 Li s 6 -2.168906 1 Li s - 10 -1.721581 1 Li s 94 1.619004 6 Li s - 24 1.242772 1 Li dxx 29 1.245296 1 Li dzz - 27 1.223764 1 Li dyy 14 -1.110451 1 Li s - 98 1.024990 6 Li s 52 -0.910663 4 H s + 102 2.633345 6 Li s 6 -2.180719 1 Li s + 10 -1.734101 1 Li s 94 1.609463 6 Li s + 24 1.249139 1 Li dxx 29 1.251836 1 Li dzz + 27 1.230970 1 Li dyy 14 -1.072018 1 Li s + 98 1.016082 6 Li s 52 -0.905422 4 H s - Vector 90 Occ=0.000000D+00 E= 4.021448D-01 + Vector 90 Occ=0.000000D+00 E= 4.022250D-01 MO Center= 2.5D-01, -1.3D+00, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.263467 1 Li s 32 -2.867529 2 H s - 52 -2.778032 4 H s 73 -2.302946 5 Li s - 131 -2.258107 7 Li s 102 1.607549 6 Li s - 67 -1.520990 5 Li py 125 -1.521969 7 Li py - 86 1.294516 5 Li dyy 144 1.296635 7 Li dyy + 14 3.274872 1 Li s 32 -2.866925 2 H s + 52 -2.777651 4 H s 73 -2.305658 5 Li s + 131 -2.260048 7 Li s 102 1.600869 6 Li s + 67 -1.521344 5 Li py 125 -1.522278 7 Li py + 86 1.293762 5 Li dyy 144 1.295968 7 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.133026D-01 + Vector 91 Occ=0.000000D+00 E= 4.132313D-01 MO Center= -1.5D-01, -9.3D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.371814 2 H s 52 -4.355988 4 H s - 131 -2.407469 7 Li s 73 2.314927 5 Li s - 97 -2.080711 6 Li pz 95 2.019203 6 Li px - 9 -1.397542 1 Li pz 7 1.363742 1 Li px - 117 0.982829 6 Li dzz 112 -0.961510 6 Li dxx + 32 4.355384 2 H s 52 -4.341207 4 H s + 131 -2.401003 7 Li s 73 2.308596 5 Li s + 97 -2.076991 6 Li pz 95 2.015456 6 Li px + 9 -1.393669 1 Li pz 7 1.360055 1 Li px + 117 0.979947 6 Li dzz 112 -0.958176 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.226123D-01 - MO Center= 2.0D-03, -6.4D-01, -5.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.225894D-01 + MO Center= 5.2D-04, -6.4D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.914855 6 Li s 52 1.766700 4 H s - 32 1.550373 2 H s 123 1.392575 7 Li s - 65 1.378332 5 Li s 67 1.299148 5 Li py - 86 -1.259177 5 Li dyy 125 1.258184 7 Li py - 144 -1.217231 7 Li dyy 83 -1.071513 5 Li dxx + 102 1.922130 6 Li s 52 1.762303 4 H s + 32 1.549697 2 H s 123 1.390980 7 Li s + 65 1.377101 5 Li s 67 1.296816 5 Li py + 86 -1.256559 5 Li dyy 125 1.256253 7 Li py + 144 -1.215092 7 Li dyy 83 -1.068518 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.308606D-01 - MO Center= -4.5D-01, -9.6D-01, -4.5D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.308983D-01 + MO Center= -4.4D-01, -9.6D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.757910 1 Li dxz 8 1.672256 1 Li py - 114 1.643269 6 Li dxz 7 -1.382277 1 Li px - 9 -1.358318 1 Li pz 95 -1.345753 6 Li px - 97 -1.328412 6 Li pz 14 -1.042280 1 Li s - 96 -1.026811 6 Li py 12 -1.018125 1 Li py + 26 -1.756667 1 Li dxz 8 1.670995 1 Li py + 114 1.640687 6 Li dxz 7 -1.380655 1 Li px + 9 -1.356787 1 Li pz 95 -1.344630 6 Li px + 97 -1.327356 6 Li pz 14 -1.041358 1 Li s + 96 -1.027618 6 Li py 12 -1.018312 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.656810D-01 + Vector 94 Occ=0.000000D+00 E= 4.656072D-01 MO Center= 2.6D-01, -6.7D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.945384 2 H s 67 -1.914174 5 Li py - 52 -1.884350 4 H s 125 1.888069 7 Li py - 65 -1.800619 5 Li s 123 1.776746 7 Li s - 86 1.511925 5 Li dyy 88 1.516070 5 Li dzz - 141 -1.505604 7 Li dxx 144 -1.489421 7 Li dyy + 32 1.960406 2 H s 67 -1.913361 5 Li py + 52 -1.900372 4 H s 125 1.887700 7 Li py + 65 -1.797368 5 Li s 123 1.773926 7 Li s + 86 1.512621 5 Li dyy 88 1.514358 5 Li dzz + 141 -1.504165 7 Li dxx 144 -1.490420 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.823578D-01 - MO Center= -7.1D-03, 3.7D-01, -1.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.825330D-01 + MO Center= 8.4D-03, 3.4D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.173392 4 H s 33 3.016365 2 H s - 6 -2.385745 1 Li s 24 2.339940 1 Li dxx - 42 2.337552 3 H s 52 -2.294872 4 H s - 149 -2.238680 8 H s 7 2.196958 1 Li px - 29 2.156212 1 Li dzz 32 -2.127925 2 H s + 53 3.189653 4 H s 33 3.006137 2 H s + 6 -2.385718 1 Li s 24 2.366640 1 Li dxx + 42 2.317619 3 H s 52 -2.325459 4 H s + 7 2.271543 1 Li px 149 -2.219817 8 H s + 29 2.121920 1 Li dzz 32 -2.122128 2 H s - Vector 96 Occ=0.000000D+00 E= 4.829470D-01 - MO Center= -5.2D-01, -1.0D+00, -4.0D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.829808D-01 + MO Center= -5.5D-01, -1.0D+00, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.804191 1 Li pz 7 -2.409575 1 Li px - 126 1.603797 7 Li pz 28 1.500985 1 Li dyz - 66 -1.484453 5 Li px 25 -1.417912 1 Li dxy - 146 -1.326666 7 Li dzz 145 -1.230351 7 Li dyz - 29 1.207550 1 Li dzz 83 1.208965 5 Li dxx + 9 2.854638 1 Li pz 7 -2.341060 1 Li px + 126 1.619540 7 Li pz 28 1.509386 1 Li dyz + 66 -1.454585 5 Li px 25 -1.399766 1 Li dxy + 146 -1.341635 7 Li dzz 29 1.272598 1 Li dzz + 145 -1.242263 7 Li dyz 83 1.183396 5 Li dxx - Vector 97 Occ=0.000000D+00 E= 4.903530D-01 - MO Center= 8.1D-02, 2.2D-02, 9.7D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.905449D-01 + MO Center= 8.3D-02, 3.2D-02, 9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.381865 2 H s 53 3.364543 4 H s - 102 2.576380 6 Li s 32 -2.486368 2 H s - 52 -2.455481 4 H s 42 -2.063697 3 H s - 69 -1.960723 5 Li s 127 -1.961939 7 Li s - 149 1.953793 8 H s 94 -1.825826 6 Li s + 33 3.360075 2 H s 53 3.343449 4 H s + 102 2.568853 6 Li s 32 -2.482006 2 H s + 52 -2.451567 4 H s 42 -2.074272 3 H s + 149 1.963877 8 H s 69 -1.944065 5 Li s + 127 -1.945242 7 Li s 94 -1.838064 6 Li s - Vector 98 Occ=0.000000D+00 E= 5.133162D-01 - MO Center= -1.1D-01, -7.0D-01, -1.1D-01, r^2= 9.3D+00 + Vector 98 Occ=0.000000D+00 E= 5.135075D-01 + MO Center= -1.1D-01, -6.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.847524 2 H s 33 -2.808064 2 H s - 52 -2.815319 4 H s 53 2.798508 4 H s - 73 1.923810 5 Li s 131 -1.917306 7 Li s - 65 1.295729 5 Li s 123 -1.300778 7 Li s - 31 -1.098406 2 H s 51 1.092977 4 H s + 32 2.871384 2 H s 52 -2.838419 4 H s + 33 -2.801404 2 H s 53 2.791016 4 H s + 73 1.925886 5 Li s 131 -1.919518 7 Li s + 65 1.301784 5 Li s 123 -1.307313 7 Li s + 31 -1.099359 2 H s 51 1.093642 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.444509D-01 + MO Center= 4.7D-02, 4.5D-01, 4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.543893 6 Li s 14 9.097662 1 Li s + 95 -2.786775 6 Li px 94 -2.762403 6 Li s + 97 -2.742470 6 Li pz 43 -2.681702 3 H s + 7 -2.633126 1 Li px 112 2.616770 6 Li dxx + 9 -2.593158 1 Li pz 117 2.590970 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.702993D-01 + MO Center= 1.6D-02, 9.9D-02, -1.3D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.873129 2 H s 53 2.877546 4 H s + 6 2.580906 1 Li s 94 2.338938 6 Li s + 98 -1.789333 6 Li s 29 -1.164293 1 Li dzz + 112 -1.161211 6 Li dxx 24 -1.149690 1 Li dxx + 117 -1.145675 6 Li dzz 69 -1.025789 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.786786D-01 + MO Center= 4.7D-02, 1.4D+00, 8.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.766242 5 Li s 123 -1.760753 7 Li s + 65 1.726339 5 Li s 131 -1.727423 7 Li s + 88 -1.029889 5 Li dzz 141 1.032827 7 Li dxx + 68 -0.993540 5 Li pz 124 0.980790 7 Li px + 32 0.948288 2 H s 52 -0.908435 4 H s + + Vector 102 Occ=0.000000D+00 E= 7.030413D-01 + MO Center= -8.2D-02, 2.9D-01, -7.8D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.966258 1 Li s 94 2.642199 6 Li s + 14 2.558627 1 Li s 27 -1.911940 1 Li dyy + 73 -1.889989 5 Li s 131 -1.871875 7 Li s + 8 -1.758647 1 Li py 29 -1.761037 1 Li dzz + 24 -1.742007 1 Li dxx 126 -1.519648 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.249100D-01 + MO Center= 4.4D-02, -1.1D+00, 3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.118507 2 H s 52 -3.105724 4 H s + 24 0.746347 1 Li dxx 112 -0.743734 6 Li dxx + 117 0.735391 6 Li dzz 29 -0.722796 1 Li dzz + 95 0.642063 6 Li px 97 -0.634976 6 Li pz + 7 0.626527 1 Li px 9 -0.618428 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.672400D-01 + MO Center= -9.3D-03, -1.0D+00, 2.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.983404 1 Li pz 7 0.946030 1 Li px + 24 0.895163 1 Li dxx 29 -0.893250 1 Li dzz + 112 0.767690 6 Li dxx 117 -0.744678 6 Li dzz + 39 -0.652579 2 H pz 57 0.645740 4 H px + 95 -0.641218 6 Li px 97 0.616420 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.759579D-01 + MO Center= 8.2D-02, -9.7D-01, 2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.335747 1 Li s 102 -2.928507 6 Li s + 94 2.082135 6 Li s 7 -1.428824 1 Li px + 9 -1.385497 1 Li pz 95 -1.246864 6 Li px + 97 -1.252224 6 Li pz 24 -0.957369 1 Li dxx + 29 -0.928615 1 Li dzz 10 0.860705 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.137774D-01 + MO Center= 1.1D-01, 2.2D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.814420 8 H pz 49 -0.808128 3 H pz + 154 -0.781362 8 H px 47 0.774670 3 H px + 9 -0.488986 1 Li pz 7 0.436010 1 Li px + 126 -0.386431 7 Li pz 66 0.373235 5 Li px + 52 0.361074 4 H s 65 -0.347089 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.193590D-01 + MO Center= 1.3D-01, 2.0D+00, 1.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.575715 1 Li s 7 -1.086023 1 Li px + 9 -1.052321 1 Li pz 102 -1.050073 6 Li s + 155 0.796672 8 H py 73 -0.759713 5 Li s + 32 0.751686 2 H s 131 -0.750622 7 Li s + 52 0.722308 4 H s 149 -0.711308 8 H s + + Vector 108 Occ=0.000000D+00 E= 8.301661D-01 + MO Center= 6.5D-02, 1.6D+00, 6.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.755968 2 H s 52 1.761508 4 H s + 102 -1.480767 6 Li s 10 -0.969568 1 Li s + 65 -0.965788 5 Li s 73 0.955857 5 Li s + 123 -0.956455 7 Li s 131 0.952934 7 Li s + 42 0.845433 3 H s 69 0.813468 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.443296D-01 + MO Center= -6.7D-02, 3.3D-02, 9.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.776687 2 H s 52 2.409867 4 H s + 123 -1.543579 7 Li s 65 -1.266830 5 Li s + 33 -0.894323 2 H s 95 0.884081 6 Li px + 97 0.870575 6 Li pz 53 -0.785944 4 H s + 94 -0.785409 6 Li s 102 0.746014 6 Li s + + Vector 110 Occ=0.000000D+00 E= 8.489548D-01 + MO Center= 7.4D-02, -5.6D-01, -8.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.083422 4 H s 32 -2.776097 2 H s + 65 -2.373311 5 Li s 123 2.221738 7 Li s + 87 1.121712 5 Li dyz 142 -1.078285 7 Li dxy + 67 1.045230 5 Li py 125 -1.012830 7 Li py + 53 -0.887614 4 H s 58 0.849054 4 H py + + Vector 111 Occ=0.000000D+00 E= 8.755815D-01 + MO Center= 2.5D-02, -4.4D-01, 9.6D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.110747 5 Li s 123 2.102360 7 Li s + 33 -0.796889 2 H s 53 -0.788143 4 H s + 83 -0.716817 5 Li dxx 87 -0.709085 5 Li dyz + 146 -0.708903 7 Li dzz 142 -0.694736 7 Li dxy + 88 -0.665695 5 Li dzz 141 -0.666694 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.091204D+00 + MO Center= -1.7D-01, 4.0D-01, -9.0D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.813496 7 Li dyz 78 0.802273 5 Li dxy + 136 -0.764996 7 Li dxy 81 0.733514 5 Li dyz + 77 -0.422320 5 Li dxx 140 0.423765 7 Li dzz + 145 0.414906 7 Li dyz 84 -0.410150 5 Li dxy + 142 0.394197 7 Li dxy 135 -0.386332 7 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.104004D+00 + MO Center= -1.0D-01, 4.0D-01, -1.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.904143 5 Li dxy 139 0.890159 7 Li dyz + 81 0.771538 5 Li dyz 136 0.772486 7 Li dxy + 148 -0.574762 8 H s 41 0.528206 3 H s + 98 -0.497129 6 Li s 84 -0.491774 5 Li dxy + 145 -0.488341 7 Li dyz 43 -0.439921 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.111529D+00 + MO Center= -9.7D-02, 2.4D-01, 6.1D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.117639 2 H s 53 -1.074954 4 H s + 123 -0.875365 7 Li s 65 0.860220 5 Li s + 137 -0.684584 7 Li dxz 138 0.678366 7 Li dyy + 79 0.656492 5 Li dxz 80 -0.653122 5 Li dyy + 95 0.647348 6 Li px 97 -0.642166 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.116188D+00 + MO Center= 1.6D-02, 2.1D-01, -1.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.488511 6 Li s 79 0.969198 5 Li dxz + 137 0.928342 7 Li dxz 102 -0.738900 6 Li s + 53 -0.694814 4 H s 10 -0.666309 1 Li s + 33 -0.665675 2 H s 81 -0.569024 5 Li dyz + 136 -0.544439 7 Li dxy 85 -0.532201 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.118986D+00 + MO Center= -2.7D-01, -6.8D-02, -2.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.877852 5 Li dxy 145 0.873569 7 Li dyz + 78 0.842446 5 Li dxy 139 -0.829035 7 Li dyz + 9 -0.692668 1 Li pz 7 0.664278 1 Li px + 140 -0.563910 7 Li dzz 77 0.537493 5 Li dxx + 28 -0.530793 1 Li dyz 126 -0.519046 7 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.130248D+00 + MO Center= -3.1D-01, -3.8D-01, -3.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.615351 1 Li s 98 -1.373681 6 Li s + 6 0.746489 1 Li s 78 0.683855 5 Li dxy + 84 -0.672137 5 Li dxy 139 0.648059 7 Li dyz + 145 -0.635474 7 Li dyz 11 0.602909 1 Li px + 13 0.586580 1 Li pz 19 -0.522609 1 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.135123D+00 + MO Center= -2.8D-01, 1.3D-01, -6.3D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.284604 5 Li s 123 -1.209618 7 Li s + 137 -1.176347 7 Li dxz 127 -1.145724 7 Li s + 79 1.113378 5 Li dxz 69 1.103934 5 Li s + 131 0.916418 7 Li s 143 0.834780 7 Li dxz + 85 -0.785156 5 Li dxz 73 -0.757151 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.137408D+00 + MO Center= 2.5D-01, -6.8D-01, 3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.936166 6 Li s 33 1.802977 2 H s + 53 1.802553 4 H s 10 -1.522062 1 Li s + 14 1.493524 1 Li s 73 -1.395109 5 Li s + 102 1.334752 6 Li s 131 -1.280641 7 Li s + 109 -0.638175 6 Li dyy 123 -0.633444 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.153382D+00 + MO Center= 1.0D-01, -1.1D+00, 7.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.044607 6 Li s 6 -2.042034 1 Li s + 115 -1.343592 6 Li dyy 27 1.012531 1 Li dyy + 114 1.014087 6 Li dxz 10 -0.998038 1 Li s + 108 -0.852163 6 Li dxz 26 -0.811531 1 Li dxz + 106 -0.755460 6 Li dxx 117 -0.755390 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.163139D+00 + MO Center= 5.0D-01, -8.7D-01, 5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.521702 2 H s 53 -1.510888 4 H s + 73 -1.067207 5 Li s 131 1.071618 7 Li s + 127 -0.990826 7 Li s 69 0.970483 5 Li s + 110 -0.944181 6 Li dyz 107 0.921651 6 Li dxy + 123 -0.784722 7 Li s 65 0.770487 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177144D+00 + MO Center= -7.0D-01, -1.3D+00, -7.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.115611 1 Li dyz 19 1.042972 1 Li dxy + 28 0.925085 1 Li dyz 25 -0.863318 1 Li dxy + 33 0.738635 2 H s 53 -0.700750 4 H s + 123 -0.626624 7 Li s 107 -0.583672 6 Li dxy + 65 0.565968 5 Li s 110 0.560263 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.179430D+00 + MO Center= 4.2D-01, -1.3D+00, 4.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.381372 6 Li s 98 1.963519 6 Li s + 6 -1.169435 1 Li s 107 1.111929 6 Li dxy + 110 1.089958 6 Li dyz 26 -1.080503 1 Li dxz + 20 0.973292 1 Li dxz 102 -0.916123 6 Li s + 127 -0.852521 7 Li s 69 -0.838194 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.186621D+00 + MO Center= -2.9D-01, -7.0D-01, -2.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.758112 5 Li s 123 1.719312 7 Li s + 69 1.266709 5 Li s 127 1.250841 7 Li s + 20 -0.884249 1 Li dxz 53 -0.799131 4 H s + 33 -0.754523 2 H s 98 -0.708497 6 Li s + 26 0.686205 1 Li dxz 82 -0.649610 5 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.189929D+00 + MO Center= 1.4D-02, -1.4D+00, 2.0D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.826120 1 Li s 6 1.596194 1 Li s + 69 -1.330090 5 Li s 127 -1.327435 7 Li s + 108 1.203507 6 Li dxz 114 -1.036948 6 Li dxz + 14 -0.962027 1 Li s 19 -0.853258 1 Li dxy + 22 -0.818516 1 Li dyz 21 -0.645018 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.199613D+00 + MO Center= -4.8D-01, -7.1D-01, -4.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.305408 7 Li s 65 1.260774 5 Li s + 32 0.830559 2 H s 52 0.813373 4 H s + 33 -0.801159 2 H s 53 -0.802512 4 H s + 19 -0.712247 1 Li dxy 22 -0.705626 1 Li dyz + 94 0.701179 6 Li s 69 0.625640 5 Li s + + Vector 127 Occ=0.000000D+00 E= 1.231335D+00 + MO Center= 5.0D-01, -8.9D-01, 4.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.280937 5 Li s 123 -2.227104 7 Li s + 83 -0.972410 5 Li dxx 146 0.956317 7 Li dzz + 86 -0.869541 5 Li dyy 110 0.867418 6 Li dyz + 88 -0.849550 5 Li dzz 107 -0.850700 6 Li dxy + 144 0.849467 7 Li dyy 141 0.832626 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.263813D+00 + MO Center= -8.4D-01, -1.1D+00, -8.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.930752 7 Li s 65 1.845788 5 Li s + 19 -0.756738 1 Li dxy 22 0.752878 1 Li dyz + 141 0.734380 7 Li dxx 23 0.726691 1 Li dzz + 18 -0.715701 1 Li dxx 88 -0.706578 5 Li dzz + 144 0.703360 7 Li dyy 146 0.684677 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.277370D+00 + MO Center= -1.8D-01, -1.0D+00, -1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.922794 5 Li s 123 2.923160 7 Li s + 20 1.351817 1 Li dxz 10 -1.137289 1 Li s + 108 1.092682 6 Li dxz 86 -0.981610 5 Li dyy + 144 -0.984769 7 Li dyy 14 0.905060 1 Li s + 26 -0.901635 1 Li dxz 69 0.863310 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.309949D+00 + MO Center= 1.3D-01, 2.4D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.172910 3 H s 148 -6.198560 8 H s + 47 2.779313 3 H px 154 2.777879 8 H px + 49 2.740221 3 H pz 156 2.737963 8 H pz + 6 -2.139355 1 Li s 94 1.851444 6 Li s + 14 1.299155 1 Li s 42 1.279568 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.310185D+00 + MO Center= 1.8D-01, -8.4D-01, 4.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.843588 7 Li s 111 -0.676612 6 Li dzz + 106 0.638434 6 Li dxx 65 -0.603139 5 Li s + 148 -0.591659 8 H s 138 -0.588484 7 Li dyy + 41 0.572794 3 H s 136 0.556110 7 Li dxy + 139 -0.534336 7 Li dyz 146 -0.493279 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.313884D+00 + MO Center= 1.7D-01, -5.4D-01, -1.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.483310 5 Li s 123 1.384870 7 Li s + 6 1.161875 1 Li s 94 1.068493 6 Li s + 83 -0.807707 5 Li dxx 88 -0.801186 5 Li dzz + 80 -0.766822 5 Li dyy 146 -0.753414 7 Li dzz + 141 -0.736657 7 Li dxx 81 0.715989 5 Li dyz + + Vector 133 Occ=0.000000D+00 E= 1.452249D+00 + MO Center= -2.3D-01, -1.7D-01, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.634509 7 Li s 65 13.511708 5 Li s + 6 10.044355 1 Li s 94 7.055766 6 Li s + 141 -4.532914 7 Li dxx 88 -4.498170 5 Li dzz + 144 -4.511979 7 Li dyy 146 -4.513122 7 Li dzz + 83 -4.467064 5 Li dxx 86 -4.474736 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.477823D+00 + MO Center= -1.3D-01, 4.6D-01, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.611097 5 Li s 123 -16.568384 7 Li s + 86 -5.467785 5 Li dyy 144 5.450098 7 Li dyy + 83 -5.409886 5 Li dxx 88 -5.435557 5 Li dzz + 141 5.418519 7 Li dxx 146 5.402298 7 Li dzz + 61 -2.833626 5 Li s 119 2.826304 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.518475D+00 + MO Center= 8.8D-01, -1.2D+00, 8.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.300029 6 Li s 65 -7.458170 5 Li s + 123 -7.409094 7 Li s 112 -7.234623 6 Li dxx + 117 -7.228185 6 Li dzz 115 -7.048629 6 Li dyy + 6 5.724774 1 Li s 90 -3.644638 6 Li s + 109 -3.596579 6 Li dyy 106 -3.456092 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.537689D+00 + MO Center= -8.4D-01, -1.3D+00, -8.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 21.035750 1 Li s 94 -8.344533 6 Li s + 24 -7.339512 1 Li dxx 29 -7.331425 1 Li dzz + 27 -7.032480 1 Li dyy 65 -5.419721 5 Li s + 123 -5.288518 7 Li s 2 -3.651354 1 Li s + 21 -3.602359 1 Li dyy 18 -3.482863 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.247626D+00 + MO Center= 1.5D-01, 2.7D+00, 1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.476093 1 Li s 73 -1.900952 5 Li s + 131 -1.897568 7 Li s 148 1.604331 8 H s + 41 1.453966 3 H s 42 -1.257963 3 H s + 149 -1.223094 8 H s 147 -1.143168 8 H s + 102 1.135935 6 Li s 40 -1.110212 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.325530D+00 + MO Center= 1.4D-01, 2.7D+00, 1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.673665 3 H s 148 -3.610993 8 H s + 102 3.241188 6 Li s 14 -2.839126 1 Li s + 42 -2.151907 3 H s 149 2.082720 8 H s + 43 1.676908 3 H s 150 -1.601749 8 H s + 40 -1.123160 3 H s 147 1.085638 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.365628D+00 + MO Center= 5.2D-02, -1.2D+00, 5.1D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.043796 4 H s 32 3.003667 2 H s + 51 2.010901 4 H s 31 -1.977790 2 H s + 53 1.414082 4 H s 33 -1.373363 2 H s + 50 -1.175143 4 H s 30 1.155281 2 H s + 67 -0.466323 5 Li py 125 0.461049 7 Li py + + Vector 140 Occ=0.000000D+00 E= 2.369804D+00 + MO Center= 5.6D-03, -1.2D+00, 3.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.750412 2 H s 52 2.694054 4 H s + 33 -2.091298 2 H s 53 -2.068404 4 H s + 31 -2.003362 2 H s 51 -1.968593 4 H s + 30 1.180912 2 H s 50 1.161047 4 H s + 6 1.067242 1 Li s 127 0.789691 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.195645D+00 + MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.641486 8 H s 41 0.637794 3 H s + 14 0.530234 1 Li s 44 0.526710 3 H px + 46 0.520071 3 H pz 151 -0.520376 8 H px + 153 -0.513454 8 H pz 42 -0.462794 3 H s + 73 -0.446067 5 Li s 131 -0.445116 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.586097D+00 + MO Center= 1.6D-01, 2.7D+00, 1.7D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.978172 5 Li s 123 -0.966529 7 Li s + 153 0.615059 8 H pz 151 -0.606651 8 H px + 46 0.594766 3 H pz 44 -0.587149 3 H px + 88 -0.331189 5 Li dzz 156 -0.327763 8 H pz + 141 0.324319 7 Li dxx 154 0.323368 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.635915D+00 + MO Center= 1.7D-01, 2.6D+00, 1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.588034 5 Li s 123 1.595422 7 Li s + 152 0.891475 8 H py 6 -0.876157 1 Li s + 45 0.802099 3 H py 88 -0.654460 5 Li dzz + 141 -0.650817 7 Li dxx 146 -0.647358 7 Li dzz + 83 -0.640408 5 Li dxx 86 -0.556176 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.754697D+00 + MO Center= 2.3D-02, -1.2D+00, 2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.263159 2 H s 52 -1.257541 4 H s + 35 -0.660719 2 H py 55 0.652060 4 H py + 65 0.519012 5 Li s 123 -0.516363 7 Li s + 38 0.476715 2 H py 58 -0.471016 4 H py + 56 0.450792 4 H pz 34 -0.445292 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.786433D+00 + MO Center= 5.1D-02, -4.8D-01, 2.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.120246 6 Li s 52 -0.827347 4 H s + 32 -0.815558 2 H s 102 -0.691097 6 Li s + 10 0.661746 1 Li s 55 0.591696 4 H py + 65 0.587278 5 Li s 35 0.583462 2 H py + 123 0.582450 7 Li s 14 0.568885 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.797374D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.649093 3 H pz 44 0.641344 3 H px + 153 0.628680 8 H pz 151 -0.621203 8 H px + 49 0.479993 3 H pz 47 -0.474264 3 H px + 156 -0.466604 8 H pz 154 0.461272 8 H px + 56 -0.110617 4 H pz 34 0.107906 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.811075D+00 + MO Center= 9.4D-02, 1.1D+00, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.965440 5 Li s 123 0.960491 7 Li s + 6 0.914771 1 Li s 32 -0.771727 2 H s + 52 -0.774545 4 H s 45 0.696579 3 H py + 152 -0.693124 8 H py 48 -0.531834 3 H py + 35 0.526128 2 H py 55 0.525068 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.815368D+00 + MO Center= 3.6D-02, -3.2D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.201051 1 Li s 102 -0.927906 6 Li s + 6 -0.787884 1 Li s 54 0.656550 4 H px + 36 0.633203 2 H pz 7 -0.617039 1 Li px + 9 -0.599180 1 Li pz 32 0.493188 2 H s + 57 -0.491377 4 H px 52 0.486766 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.832248D+00 + MO Center= 9.5D-03, -1.2D+00, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.806639 2 H pz 54 -0.798159 4 H px + 39 -0.607962 2 H pz 57 0.601152 4 H px + 9 -0.411879 1 Li pz 7 0.393997 1 Li px + 34 0.312627 2 H px 56 -0.284565 4 H pz + 35 0.281427 2 H py 55 -0.281667 4 H py + + Vector 150 Occ=0.000000D+00 E= 3.895888D+00 + MO Center= 2.6D-02, -1.2D+00, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.726461 2 H px 56 -0.725383 4 H pz + 37 -0.595781 2 H px 59 0.594991 4 H pz + 55 0.566557 4 H py 35 -0.561193 2 H py + 58 -0.489398 4 H py 38 0.484946 2 H py + 65 0.457294 5 Li s 123 -0.445306 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.944791D+00 + MO Center= 5.8D-02, -1.2D+00, 4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.042675 6 Li s 56 0.664326 4 H pz + 34 0.651797 2 H px 6 0.628443 1 Li s + 59 -0.582669 4 H pz 37 -0.571974 2 H px + 36 -0.526645 2 H pz 54 -0.510060 4 H px + 39 0.461138 2 H pz 57 0.446693 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.305704D+00 + MO Center= -9.3D-01, 3.8D-01, 6.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.926192 7 Li s 65 -2.566280 5 Li s + 118 -1.374957 7 Li s 119 1.078073 7 Li s + 141 -1.030887 7 Li dxx 144 -1.033512 7 Li dyy + 146 -1.021166 7 Li dzz 138 -0.897263 7 Li dyy + 135 -0.877140 7 Li dxx 140 -0.874172 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.306567D+00 + MO Center= 7.6D-01, 2.3D-01, -8.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.647419 5 Li s 123 2.126100 7 Li s + 94 1.349754 6 Li s 60 -1.334996 5 Li s + 61 1.069575 5 Li s 86 -0.942622 5 Li dyy + 88 -0.937300 5 Li dzz 83 -0.921348 5 Li dxx + 80 -0.838385 5 Li dyy 77 -0.824792 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.334202D+00 + MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.719518 1 Li s 94 -2.868312 6 Li s + 1 -1.273399 1 Li s 2 0.989966 1 Li s + 27 -0.969172 1 Li dyy 24 -0.949397 1 Li dxx + 29 -0.950642 1 Li dzz 89 0.919363 6 Li s + 18 -0.831223 1 Li dxx 23 -0.831533 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.371371D+00 + MO Center= 1.9D-01, -1.4D+00, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.203926 6 Li s 6 2.603941 1 Li s + 89 -1.204396 6 Li s 1 -0.983483 1 Li s + 90 0.979007 6 Li s 112 -0.864804 6 Li dxx + 117 -0.864860 6 Li dzz 123 -0.834615 7 Li s + 65 -0.827233 5 Li s 115 -0.821326 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.996443D+00 + MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.626595 8 H s 41 1.615177 3 H s + 47 0.956228 3 H px 154 0.955656 8 H px + 49 0.943581 3 H pz 156 0.943085 8 H pz + 102 -0.900782 6 Li s 14 0.856406 1 Li s + 44 -0.825063 3 H px 151 -0.824952 8 H px alpha - beta orbital overlaps @@ -68274,77 +106857,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 8 9 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.834 0.821 0.943 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.834 0.823 0.945 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 21 20 18 20 - overlap 0.837 0.945 0.604 0.695 0.974 0.895 0.642 0.564 0.619 0.502 + beta 11 13 12 14 15 16 21 20 18 21 + overlap 0.839 0.945 0.604 0.694 0.974 0.895 0.639 0.571 0.625 0.506 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 18 26 23 27 24 29 29 28 30 - overlap 0.721 0.720 0.729 0.579 0.647 0.691 0.519 0.635 0.706 0.980 + overlap 0.723 0.715 0.725 0.562 0.659 0.691 0.530 0.646 0.737 0.981 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 35 33 36 37 38 40 39 - overlap 0.961 0.833 0.740 0.785 0.680 0.772 0.728 0.695 0.889 0.949 + overlap 0.962 0.842 0.712 0.816 0.637 0.710 0.638 0.674 0.885 0.950 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 50 49 - overlap 0.830 0.821 0.789 0.856 0.869 0.681 0.870 0.608 0.844 0.893 + overlap 0.834 0.826 0.796 0.861 0.858 0.670 0.872 0.607 0.843 0.891 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 53 52 57 56 55 58 54 59 60 - overlap 0.825 0.555 0.804 0.645 0.863 0.784 0.861 0.682 0.827 0.948 + overlap 0.828 0.577 0.836 0.647 0.863 0.784 0.862 0.680 0.826 0.949 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 71 - overlap 0.694 0.728 0.856 0.871 0.986 0.978 0.973 0.984 0.701 0.990 + overlap 0.692 0.726 0.856 0.871 0.985 0.978 0.973 0.984 0.703 0.989 alpha 71 72 73 74 75 76 77 78 79 80 beta 70 72 73 74 75 76 77 79 78 81 - overlap 0.697 0.950 0.963 0.940 0.988 0.935 0.920 0.800 0.787 0.754 + overlap 0.698 0.953 0.966 0.941 0.988 0.935 0.920 0.811 0.798 0.749 alpha 81 82 83 84 85 86 87 88 89 90 beta 80 82 83 84 85 89 88 89 87 90 - overlap 0.633 0.831 0.971 0.783 0.809 0.615 0.793 0.698 0.634 0.838 + overlap 0.628 0.832 0.971 0.782 0.807 0.613 0.792 0.701 0.626 0.838 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 93 95 94 97 96 98 99 100 - overlap 0.985 0.696 0.644 0.907 0.981 0.932 0.980 0.996 0.985 0.987 + overlap 0.985 0.692 0.647 0.903 0.979 0.932 0.977 0.996 0.985 0.987 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.997 0.994 0.995 0.996 0.999 0.995 0.995 0.998 0.999 + overlap 0.996 0.997 0.994 0.995 0.996 0.999 0.995 0.994 0.998 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 116 117 115 114 118 119 122 - overlap 0.997 0.953 0.961 0.986 0.923 0.873 0.833 0.809 0.754 0.740 + overlap 0.997 0.953 0.962 0.985 0.921 0.871 0.836 0.813 0.755 0.733 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 121 124 125 126 123 127 128 129 130 - overlap 0.764 0.749 0.664 0.608 0.936 0.702 0.992 0.988 0.970 0.979 + overlap 0.763 0.742 0.660 0.609 0.936 0.701 0.992 0.989 0.972 0.979 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 136 135 137 138 139 140 - overlap 0.982 0.981 0.977 0.998 0.844 0.854 0.994 0.993 0.999 0.999 + overlap 0.982 0.983 0.977 0.998 0.842 0.853 0.994 0.993 0.999 0.999 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.988 0.999 0.919 0.928 0.999 1.000 + overlap 1.000 0.999 0.999 0.999 0.989 0.999 0.898 0.906 0.999 1.000 alpha 151 152 153 154 155 156 @@ -68359,13 +106942,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.11399248 y = -0.73775778 z = -0.11596193 + x = -0.11406338 y = -0.73822299 z = -0.11604160 moments of inertia (a.u.) ------------------ - 427.179613474999 2.121241335324 115.746304480518 - 2.121241335324 519.003489603939 2.783675257054 - 115.746304480518 2.783675257054 422.935523402626 + 427.358584116494 2.123441935585 115.748502422932 + 2.123441935585 519.206360912374 2.787120202580 + 115.748502422932 2.787120202580 423.110720067780 Multipole analysis of the density --------------------------------- @@ -68374,18 +106957,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.559954 1.554275 0.192485 -1.186806 - 1 0 1 0 -0.010052 3.539227 3.441009 -6.990288 - 1 0 0 1 0.570374 1.565449 0.207482 -1.202557 + 1 1 0 0 0.560839 1.556027 0.192375 -1.187564 + 1 0 1 0 -0.012546 3.541216 3.441496 -6.995258 + 1 0 0 1 0.572292 1.568275 0.207426 -1.203408 - 2 2 0 0 -2.735347 -68.350312 -49.937477 115.552442 - 2 1 1 0 1.393740 0.618219 -0.927895 1.703416 - 2 1 0 1 -11.609053 18.693492 23.474550 -53.777095 - 2 0 2 0 -9.036264 -65.182437 -57.443084 113.589258 - 2 0 1 1 1.315319 0.646700 -0.930928 1.599547 - 2 0 0 2 -2.355780 -69.121358 -50.743058 117.508636 + 2 2 0 0 -2.726936 -68.369233 -49.935130 115.577426 + 2 1 1 0 1.392877 0.616414 -0.927728 1.704191 + 2 1 0 1 -11.607170 18.696318 23.457628 -53.761116 + 2 0 2 0 -9.024628 -65.192459 -57.444465 113.612296 + 2 0 1 1 1.315575 0.646353 -0.930586 1.599808 + 2 0 0 2 -2.351194 -69.145120 -50.740793 117.534719 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -68401,26 +107044,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.304493 -2.772982 -2.285207 -0.002084 -0.001376 -0.002044 - 2 h -2.015133 -2.321285 2.129651 -0.002145 -0.000924 -0.001639 - 3 h -0.286711 5.129415 -0.253005 -0.001298 -0.000206 -0.001285 - 4 h 2.118757 -2.306330 -2.058683 -0.001615 -0.000907 -0.002158 - 5 li 3.276411 0.765371 -3.854904 0.001321 0.001788 0.002461 - 6 li 2.213442 -2.890891 2.162676 0.002970 0.001555 0.002950 - 7 li -3.802145 0.732324 3.348793 0.002440 0.001817 0.001322 - 8 h 0.846637 5.006446 0.865404 0.000411 -0.001746 0.000393 + 1 li -2.305289 -2.774626 -2.286020 -0.002100 -0.001395 -0.002060 + 2 h -2.011414 -2.319301 2.126059 -0.002065 -0.000942 -0.001708 + 3 h -0.285991 5.128668 -0.252314 -0.001047 -0.000242 -0.001037 + 4 h 2.115204 -2.304378 -2.054856 -0.001683 -0.000924 -0.002078 + 5 li 3.277025 0.765707 -3.855942 0.001341 0.001829 0.002435 + 6 li 2.214236 -2.892374 2.163451 0.002980 0.001536 0.002958 + 7 li -3.803137 0.732630 3.349445 0.002414 0.001858 0.001343 + 8 h 0.846130 5.005742 0.864903 0.000161 -0.001721 0.000146 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.17 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.19 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -29.69325866 -1.2D-03 0.00297 0.00177 0.08185 0.16826 1179.8 +@ 15 -29.69326093 -1.3D-03 0.00298 0.00176 0.08156 0.17005 78.7 Limiting step in negative mode 1 eval=-7.4D-04 grad=-2.6D-03 step= 9.0D-02 @@ -68456,9 +107099,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -68482,7 +107125,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -68494,1985 +107137,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1143.6 - Time prior to 1st pass: 1143.6 + Time after variat. SCF: 78.8 + Time prior to 1st pass: 78.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6944753353 -4.68D+01 9.22D-04 6.09D-05 1147.8 - 1.61D-04 3.83D-05 - d= 0,ls=0.0,diis 2 -29.6945891530 -1.14D-04 7.91D-04 8.06D-05 1153.8 - 6.34D-05 5.77D-05 - d= 0,ls=0.0,diis 3 -29.6947130190 -1.24D-04 4.22D-04 9.78D-06 1158.0 - 3.83D-05 5.01D-06 - d= 0,ls=0.0,diis 4 -29.6947289399 -1.59D-05 3.23D-04 9.24D-06 1162.2 - 3.61D-05 5.28D-06 - d= 0,ls=0.0,diis 5 -29.6947514430 -2.25D-05 1.71D-04 1.94D-06 1165.9 - 1.82D-05 1.35D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6947572360 -5.79D-06 2.14D-04 9.91D-07 1170.0 - 1.86D-05 3.39D-07 - d= 0,ls=0.0,diis 7 -29.6947609930 -3.76D-06 3.82D-05 1.07D-07 1174.1 - 4.72D-06 3.99D-08 - d= 0,ls=0.0,diis 8 -29.6947611296 -1.37D-07 2.76D-05 1.69D-07 1178.2 - 2.49D-06 7.34D-08 - d= 0,ls=0.0,diis 9 -29.6947614761 -3.47D-07 2.78D-05 3.28D-08 1182.5 - 2.44D-06 7.37D-09 - d= 0,ls=0.0,diis 10 -29.6947616209 -1.45D-07 2.25D-05 1.60D-08 1186.7 - 2.70D-06 7.33D-09 - d= 0,ls=0.0,diis 11 -29.6947617300 -1.09D-07 1.10D-05 4.31D-09 1190.7 - 1.25D-06 2.29D-09 - d= 0,ls=0.0,diis 12 -29.6947617513 -2.13D-08 4.38D-06 7.52D-10 1194.8 - 4.44D-07 2.80D-10 + d= 0,ls=0.0,diis 1 -29.6944715090 -4.68D+01 9.17D-04 6.08D-05 79.1 + 1.59D-04 3.82D-05 + d= 0,ls=0.0,diis 2 -29.6945830398 -1.12D-04 7.90D-04 8.03D-05 79.3 + 6.35D-05 5.77D-05 + d= 0,ls=0.0,diis 3 -29.6947065689 -1.24D-04 4.16D-04 9.67D-06 79.6 + 3.80D-05 4.97D-06 + d= 0,ls=0.0,diis 4 -29.6947223187 -1.57D-05 3.22D-04 9.19D-06 79.8 + 3.63D-05 5.24D-06 + d= 0,ls=0.0,diis 5 -29.6947447383 -2.24D-05 1.69D-04 1.91D-06 80.0 + 1.82D-05 1.32D-06 + d= 0,ls=0.0,diis 6 -29.6947505111 -5.77D-06 2.11D-04 9.81D-07 80.2 + 1.85D-05 3.31D-07 + d= 0,ls=0.0,diis 7 -29.6947542428 -3.73D-06 5.12D-05 9.58D-08 80.5 + 6.45D-06 3.51D-08 + d= 0,ls=0.0,diis 8 -29.6947547433 -5.01D-07 2.14D-05 5.72D-08 80.7 + 2.41D-06 2.55D-08 + d= 0,ls=0.0,diis 9 -29.6947548942 -1.51D-07 1.94D-05 1.70D-08 80.9 + 1.86D-06 6.89D-09 + d= 0,ls=0.0,diis 10 -29.6947549576 -6.34D-08 4.69D-06 2.19D-09 81.2 + 5.35D-07 9.08D-10 - Total DFT energy = -29.694761751345 - One electron energy = -72.851060967710 - Coulomb energy = 31.907835251580 - Exchange-Corr. energy = -5.821331409155 - Nuclear repulsion energy = 17.069795373941 + Total DFT energy = -29.694754957601 + One electron energy = -72.848900590065 + Coulomb energy = 31.906818983865 + Exchange-Corr. energy = -5.821326256400 + Nuclear repulsion energy = 17.068652905000 - Numeric. integr. density = 15.000001529233 + Numeric. integr. density = 15.000001481506 - Total iterative time = 51.2s + Total iterative time = 2.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783654D+00 + Vector 1 Occ=1.000000D+00 E=-1.783670D+00 MO Center= -2.1D+00, 3.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587222 7 Li s 119 0.436060 7 Li s + 118 0.587223 7 Li s 119 0.436058 7 Li s + 123 0.091488 7 Li s 144 -0.036512 7 Li dyy + 141 -0.035948 7 Li dxx 146 -0.036017 7 Li dzz + 73 0.033811 5 Li s 131 -0.026233 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.783157D+00 + Vector 2 Occ=1.000000D+00 E=-1.783171D+00 MO Center= 1.7D+00, 3.9D-01, -2.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587229 5 Li s 61 0.436046 5 Li s + 60 0.587230 5 Li s 61 0.436044 5 Li s + 65 0.091579 5 Li s 86 -0.036534 5 Li dyy + 83 -0.036008 5 Li dxx 88 -0.035987 5 Li dzz + 131 0.033837 7 Li s 73 -0.026357 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.767953D+00 + Vector 3 Occ=1.000000D+00 E=-1.767940D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587743 6 Li s 90 0.431707 6 Li s + 89 0.587742 6 Li s 90 0.431717 6 Li s + 94 0.123106 6 Li s 112 -0.047243 6 Li dxx + 117 -0.047215 6 Li dzz 115 -0.045371 6 Li dyy + 102 -0.034149 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759060D+00 + Vector 4 Occ=1.000000D+00 E=-1.759052D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588115 1 Li s 2 0.431737 1 Li s + 1 0.588115 1 Li s 2 0.431735 1 Li s + 6 0.117477 1 Li s 24 -0.046677 1 Li dxx + 29 -0.046632 1 Li dzz 27 -0.045342 1 Li dyy + 14 -0.032744 1 Li s 10 0.027571 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.899931D-01 + Vector 5 Occ=1.000000D+00 E=-3.900238D-01 MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245026 8 H s 41 0.241654 3 H s - 42 0.203207 3 H s 149 0.190775 8 H s - 40 0.180664 3 H s 147 0.180450 8 H s + 148 0.245021 8 H s 41 0.241656 3 H s + 42 0.203180 3 H s 149 0.190745 8 H s + 40 0.180682 3 H s 147 0.180468 8 H s + 14 -0.124408 1 Li s 73 0.094672 5 Li s + 131 0.094436 7 Li s 102 -0.058682 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.879778D-01 + Vector 6 Occ=1.000000D+00 E=-2.879582D-01 MO Center= 2.3D-02, -1.1D+00, 3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.235250 2 H s 52 0.234053 4 H s - 94 0.215030 6 Li s 6 0.195154 1 Li s - 31 0.167653 2 H s 51 0.166404 4 H s + 32 0.235292 2 H s 52 0.234092 4 H s + 94 0.215001 6 Li s 6 0.195116 1 Li s + 31 0.167662 2 H s 51 0.166410 4 H s + 123 0.137516 7 Li s 65 0.135507 5 Li s + 30 0.111660 2 H s 50 0.110816 4 H s - Vector 7 Occ=1.000000D+00 E=-2.538043D-01 + Vector 7 Occ=1.000000D+00 E=-2.537537D-01 MO Center= 4.6D-02, -1.1D+00, 2.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.272648 4 H s 32 0.270568 2 H s - 51 -0.190822 4 H s 31 0.189684 2 H s - 65 -0.171167 5 Li s 123 0.171492 7 Li s + 52 -0.272713 4 H s 32 0.270627 2 H s + 51 -0.190821 4 H s 31 0.189681 2 H s + 65 -0.171157 5 Li s 123 0.171484 7 Li s + 50 -0.123267 4 H s 30 0.122527 2 H s + 97 0.070120 6 Li pz 95 -0.068812 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.584466D-01 + Vector 8 Occ=1.000000D+00 E=-1.584318D-01 MO Center= -9.1D-01, -4.2D-02, -9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.575659 6 Li s 14 -0.439808 1 Li s - 10 -0.400320 1 Li s 6 -0.239722 1 Li s - 94 0.197726 6 Li s 98 0.198135 6 Li s - 69 -0.177547 5 Li s 127 -0.175270 7 Li s - 65 -0.152114 5 Li s + 102 0.573967 6 Li s 14 -0.437940 1 Li s + 10 -0.400186 1 Li s 6 -0.239649 1 Li s + 94 0.197706 6 Li s 98 0.198095 6 Li s + 69 -0.177527 5 Li s 127 -0.175245 7 Li s + 65 -0.152246 5 Li s 123 -0.149855 7 Li s - Vector 9 Occ=0.000000D+00 E=-1.428953D-01 - MO Center= 8.8D-01, 9.3D-02, 1.3D+00, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.428903D-01 + MO Center= 8.8D-01, 9.2D-02, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.614251 6 Li s 127 0.343232 7 Li s - 10 0.291372 1 Li s 69 0.283980 5 Li s - 14 -0.277466 1 Li s 94 0.198529 6 Li s - 123 0.166572 7 Li s 43 -0.162066 3 H s + 102 0.615383 6 Li s 127 0.343374 7 Li s + 10 0.290701 1 Li s 69 0.283842 5 Li s + 14 -0.279720 1 Li s 94 0.198608 6 Li s + 123 0.166671 7 Li s 43 -0.162095 3 H s + 95 0.147263 6 Li px 97 0.142758 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.411229D-01 - MO Center= -3.1D-01, 1.2D+00, -6.3D-01, r^2= 1.7D+01 + Vector 10 Occ=0.000000D+00 E=-1.411237D-01 + MO Center= -3.1D-01, 1.2D+00, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.516419 7 Li s 73 0.503028 5 Li s - 69 0.498620 5 Li s 127 -0.465688 7 Li s - 65 0.247751 5 Li s 123 -0.231969 7 Li s + 131 -0.517997 7 Li s 73 0.504620 5 Li s + 69 0.498545 5 Li s 127 -0.465434 7 Li s + 65 0.247923 5 Li s 123 -0.232053 7 Li s + 68 -0.147139 5 Li pz 124 0.145333 7 Li px + 53 -0.138097 4 H s 33 0.120904 2 H s - Vector 11 Occ=0.000000D+00 E=-1.234012D-01 - MO Center= 2.4D-02, -1.4D+00, -3.8D-03, r^2= 1.8D+01 + Vector 11 Occ=0.000000D+00 E=-1.233952D-01 + MO Center= 2.2D-02, -1.4D+00, -5.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.870854 6 Li s 14 0.865729 1 Li s - 73 -0.806189 5 Li s 131 -0.790282 7 Li s - 98 0.499745 6 Li s 10 0.389096 1 Li s - 69 -0.261466 5 Li s 127 -0.254132 7 Li s - 33 -0.231557 2 H s 53 -0.226295 4 H s + 102 0.874342 6 Li s 14 0.866805 1 Li s + 73 -0.808445 5 Li s 131 -0.792344 7 Li s + 98 0.498905 6 Li s 10 0.389441 1 Li s + 69 -0.261325 5 Li s 127 -0.253992 7 Li s + 33 -0.231496 2 H s 53 -0.226225 4 H s - Vector 12 Occ=0.000000D+00 E=-1.149884D-01 - MO Center= 3.7D-01, 4.9D-03, 3.0D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.149710D-01 + MO Center= 3.7D-01, 5.1D-03, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.812217 7 Li s 73 0.793126 5 Li s - 70 0.328145 5 Li px 130 -0.308980 7 Li pz - 128 -0.238067 7 Li px 72 0.222267 5 Li pz - 33 0.199931 2 H s 53 -0.198389 4 H s - 17 0.187440 1 Li pz 15 -0.172237 1 Li px + 131 -0.818838 7 Li s 73 0.799978 5 Li s + 70 0.328153 5 Li px 130 -0.309233 7 Li pz + 128 -0.238408 7 Li px 72 0.222692 5 Li pz + 33 0.200367 2 H s 53 -0.198880 4 H s + 17 0.188841 1 Li pz 15 -0.173788 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.148347D-01 + Vector 13 Occ=0.000000D+00 E=-1.148136D-01 MO Center= -1.8D-01, -1.2D+00, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.961074 1 Li s 98 -0.268646 6 Li s - 73 -0.234978 5 Li s 130 0.228742 7 Li pz - 102 -0.224023 6 Li s 150 0.207861 8 H s - 100 -0.205918 6 Li py 70 0.199536 5 Li px - 12 -0.192677 1 Li py 15 0.173830 1 Li px + 14 0.958567 1 Li s 98 -0.267772 6 Li s + 73 -0.233818 5 Li s 130 0.228831 7 Li pz + 102 -0.223898 6 Li s 150 0.207866 8 H s + 100 -0.206056 6 Li py 70 0.199992 5 Li px + 12 -0.192781 1 Li py 15 0.173945 1 Li px - Vector 14 Occ=0.000000D+00 E=-9.993214D-02 - MO Center= 3.7D-01, -8.4D-03, 3.6D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.992543D-02 + MO Center= 3.7D-01, -8.8D-03, 3.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.514410 1 Li s 150 -0.974583 8 H s - 102 -0.959949 6 Li s 43 0.888575 3 H s - 98 0.763696 6 Li s 10 -0.576776 1 Li s - 73 -0.415900 5 Li s 131 -0.403088 7 Li s - 104 -0.398972 6 Li py 16 0.276879 1 Li py + 14 1.508769 1 Li s 150 -0.975138 8 H s + 102 -0.941055 6 Li s 43 0.888975 3 H s + 98 0.763463 6 Li s 10 -0.578099 1 Li s + 73 -0.422776 5 Li s 131 -0.409516 7 Li s + 104 -0.396696 6 Li py 16 0.277797 1 Li py - Vector 15 Occ=0.000000D+00 E=-9.061898D-02 + Vector 15 Occ=0.000000D+00 E=-9.059862D-02 MO Center= -2.5D-01, -1.1D+00, -1.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.907066 5 Li s 131 -0.868225 7 Li s - 129 0.436198 7 Li py 71 -0.410849 5 Li py - 69 -0.382548 5 Li s 127 0.364455 7 Li s - 133 0.364951 7 Li py 75 -0.358389 5 Li py - 33 0.342077 2 H s 72 -0.320143 5 Li pz + 73 0.924058 5 Li s 131 -0.884200 7 Li s + 129 0.437266 7 Li py 71 -0.411849 5 Li py + 69 -0.383592 5 Li s 127 0.365520 7 Li s + 133 0.363982 7 Li py 75 -0.357669 5 Li py + 33 0.343496 2 H s 72 -0.320175 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.854679D-02 - MO Center= 3.3D-01, 2.4D+00, 2.4D-01, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-8.851612D-02 + MO Center= 3.4D-01, 2.3D+00, 2.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.151575 1 Li s 131 -1.545793 7 Li s - 73 -1.490251 5 Li s 98 0.892154 6 Li s - 150 -0.767940 8 H s 102 -0.743947 6 Li s - 127 0.605055 7 Li s 53 -0.600754 4 H s - 33 -0.595322 2 H s 69 0.578905 5 Li s + 14 3.137675 1 Li s 131 -1.548357 7 Li s + 73 -1.491959 5 Li s 98 0.896131 6 Li s + 150 -0.769697 8 H s 102 -0.727512 6 Li s + 127 0.605773 7 Li s 53 -0.602253 4 H s + 33 -0.596798 2 H s 69 0.579528 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.900076D-02 + Vector 17 Occ=0.000000D+00 E=-7.897828D-02 MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.676237 1 Li s 102 -5.557538 6 Li s - 98 1.618169 6 Li s 15 0.699610 1 Li px - 17 0.693631 1 Li pz 103 0.581556 6 Li px - 105 0.571404 6 Li pz 104 -0.545170 6 Li py - 12 -0.505878 1 Li py 10 -0.477307 1 Li s + 14 5.812943 1 Li s 102 -5.723878 6 Li s + 98 1.621033 6 Li s 15 0.717980 1 Li px + 17 0.711713 1 Li pz 103 0.610522 6 Li px + 105 0.599816 6 Li pz 104 -0.560470 6 Li py + 12 -0.507238 1 Li py 10 -0.475234 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.669879D-02 + Vector 18 Occ=0.000000D+00 E=-7.666896D-02 MO Center= -6.4D-01, -8.1D-01, -6.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.107830 1 Li s 131 -3.363332 7 Li s - 73 -3.331525 5 Li s 102 2.539814 6 Li s - 33 -1.111088 2 H s 53 -1.114028 4 H s - 10 0.955171 1 Li s 69 0.878566 5 Li s - 127 0.881679 7 Li s 134 0.751358 7 Li pz + 14 4.063149 1 Li s 131 -3.373170 7 Li s + 73 -3.342261 5 Li s 102 2.604574 6 Li s + 33 -1.114862 2 H s 53 -1.117836 4 H s + 10 0.952397 1 Li s 69 0.881442 5 Li s + 127 0.884485 7 Li s 134 0.747148 7 Li pz - Vector 19 Occ=0.000000D+00 E=-7.074658D-02 - MO Center= 4.9D-01, -4.2D-01, 6.1D-01, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.067142D-02 + MO Center= 4.9D-01, -4.5D-01, 6.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.079851 4 H s 33 1.065933 2 H s - 103 0.895542 6 Li px 105 -0.881584 6 Li pz - 127 -0.869805 7 Li s 69 0.842249 5 Li s - 130 0.693484 7 Li pz 131 0.677504 7 Li s - 70 -0.647251 5 Li px 73 -0.639992 5 Li s + 53 -1.090295 4 H s 33 1.075681 2 H s + 103 0.898817 6 Li px 105 -0.883006 6 Li pz + 127 -0.870948 7 Li s 69 0.842352 5 Li s + 131 0.766323 7 Li s 73 -0.718707 5 Li s + 130 0.696966 7 Li pz 70 -0.649418 5 Li px - Vector 20 Occ=0.000000D+00 E=-7.037476D-02 - MO Center= -1.5D+00, 2.4D-01, -1.5D+00, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.032106D-02 + MO Center= -1.5D+00, 2.3D-01, -1.5D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.564465 6 Li s 14 -3.362256 1 Li s - 73 -1.346085 5 Li s 131 -1.341090 7 Li s - 150 1.248406 8 H s 43 -1.165940 3 H s - 104 0.963162 6 Li py 16 -0.625083 1 Li py - 105 -0.571301 6 Li pz 103 -0.545059 6 Li px + 102 4.485113 6 Li s 14 -3.253800 1 Li s + 73 -1.364624 5 Li s 131 -1.357335 7 Li s + 150 1.252509 8 H s 43 -1.169676 3 H s + 104 0.950065 6 Li py 16 -0.618610 1 Li py + 105 -0.556829 6 Li pz 103 -0.528756 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.860365D-02 - MO Center= 3.1D-02, -1.5D+00, 3.9D-03, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.855194D-02 + MO Center= 2.9D-02, -1.5D+00, 2.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.961726 6 Li s 10 -1.635642 1 Li s - 14 -1.491821 1 Li s 104 1.492746 6 Li py - 73 -1.253250 5 Li s 131 -1.110871 7 Li s - 16 -0.992208 1 Li py 76 -0.715525 5 Li pz - 132 -0.706068 7 Li px 70 -0.670282 5 Li px + 102 5.025275 6 Li s 10 -1.636450 1 Li s + 104 1.502682 6 Li py 73 -1.377948 5 Li s + 14 -1.317142 1 Li s 131 -1.222992 7 Li s + 16 -0.958918 1 Li py 76 -0.727413 5 Li pz + 132 -0.717416 7 Li px 70 -0.673691 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.766148D-02 - MO Center= 1.0D-01, 2.2D+00, 1.1D-01, r^2= 4.7D+01 + Vector 22 Occ=0.000000D+00 E=-6.758114D-02 + MO Center= 6.1D-02, 2.2D+00, 7.0D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.135981 5 Li s 131 -2.058843 7 Li s - 69 -0.963687 5 Li s 127 0.961802 7 Li s - 76 0.684670 5 Li pz 132 -0.684629 7 Li px - 133 -0.561394 7 Li py 75 0.542603 5 Li py - 17 -0.474264 1 Li pz 15 0.453981 1 Li px + 73 2.340925 5 Li s 131 -2.268411 7 Li s + 69 -0.984231 5 Li s 127 0.982227 7 Li s + 76 0.703655 5 Li pz 132 -0.702406 7 Li px + 133 -0.524853 7 Li py 75 0.506756 5 Li py + 74 -0.443107 5 Li px 17 -0.431677 1 Li pz - Vector 23 Occ=0.000000D+00 E=-6.339102D-02 - MO Center= 1.2D+00, 1.9D-01, 1.1D+00, r^2= 5.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.323543D-02 + MO Center= 1.0D+00, 2.0D-01, 9.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.825115 1 Li s 73 -8.232740 5 Li s - 131 -8.066250 7 Li s 102 2.423916 6 Li s - 10 1.795301 1 Li s 76 -1.753527 5 Li pz - 134 1.713199 7 Li pz 104 1.516675 6 Li py - 16 1.354552 1 Li py 132 -1.305285 7 Li px + 14 12.838854 1 Li s 73 -7.872730 5 Li s + 131 -7.514204 7 Li s 102 2.503781 6 Li s + 76 -1.848648 5 Li pz 134 1.763524 7 Li pz + 10 1.716328 1 Li s 104 1.458552 6 Li py + 16 1.274143 1 Li py 17 1.272244 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.326042D-02 - MO Center= -6.5D-01, 8.4D-01, -6.0D-01, r^2= 4.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.315782D-02 + MO Center= -5.1D-01, 7.7D-01, -4.3D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.522189 1 Li s 131 -2.088087 7 Li s - 132 -1.522603 7 Li px 105 1.425714 6 Li pz - 74 1.388377 5 Li px 103 -1.123193 6 Li px - 15 0.996681 1 Li px 73 -0.936016 5 Li s - 76 0.928960 5 Li pz 134 -0.807211 7 Li pz + 14 4.403562 1 Li s 131 -3.259407 7 Li s + 73 -2.064683 5 Li s 132 -1.691615 7 Li px + 74 1.524588 5 Li px 105 1.477350 6 Li pz + 15 1.104346 1 Li px 103 -0.957748 6 Li px + 102 0.902963 6 Li s 127 -0.852009 7 Li s - Vector 25 Occ=0.000000D+00 E=-6.039018D-02 - MO Center= -9.3D-01, -3.3D-01, -9.3D-01, r^2= 6.4D+01 + Vector 25 Occ=0.000000D+00 E=-6.021104D-02 + MO Center= -9.5D-01, -3.6D-01, -9.5D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.910942 1 Li s 98 1.537774 6 Li s - 69 -1.186957 5 Li s 127 -1.171482 7 Li s - 104 0.983934 6 Li py 15 0.941286 1 Li px - 16 -0.903048 1 Li py 17 0.886631 1 Li pz - 33 -0.788399 2 H s 76 -0.785845 5 Li pz + 10 1.995707 1 Li s 98 1.541193 6 Li s + 69 -1.215727 5 Li s 127 -1.201289 7 Li s + 15 1.000769 1 Li px 104 0.977270 6 Li py + 17 0.939918 1 Li pz 16 -0.925869 1 Li py + 14 0.887519 1 Li s 33 -0.794833 2 H s - Vector 26 Occ=0.000000D+00 E=-5.798453D-02 - MO Center= -6.9D-01, -2.5D+00, -8.1D-01, r^2= 6.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.784463D-02 + MO Center= -7.0D-01, -2.5D+00, -8.2D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.411921 1 Li pz 15 2.392105 1 Li px - 105 1.900808 6 Li pz 103 -1.794568 6 Li px - 76 1.025715 5 Li pz 132 -0.930980 7 Li px - 72 0.637508 5 Li pz 128 -0.609616 7 Li px - 101 0.375969 6 Li pz 13 -0.373736 1 Li pz + 17 -2.444640 1 Li pz 15 2.422570 1 Li px + 105 1.867227 6 Li pz 103 -1.757659 6 Li px + 76 0.972119 5 Li pz 132 -0.871749 7 Li px + 72 0.635230 5 Li pz 128 -0.604326 7 Li px + 131 0.396880 7 Li s 13 -0.372915 1 Li pz - Vector 27 Occ=0.000000D+00 E=-5.762822D-02 - MO Center= 4.8D-01, -3.8D-01, 5.5D-01, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.752740D-02 + MO Center= 4.4D-01, -3.1D-01, 5.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.314005 6 Li s 131 -3.884656 7 Li s - 73 -3.846009 5 Li s 14 -3.642453 1 Li s - 150 2.365469 8 H s 43 -2.233068 3 H s - 103 -1.544558 6 Li px 105 -1.415789 6 Li pz - 132 -1.194686 7 Li px 76 -1.136632 5 Li pz + 102 11.384724 6 Li s 131 -3.930742 7 Li s + 73 -3.905700 5 Li s 14 -3.597020 1 Li s + 150 2.358890 8 H s 43 -2.230569 3 H s + 103 -1.556904 6 Li px 105 -1.424017 6 Li pz + 132 -1.216799 7 Li px 76 -1.159130 5 Li pz - Vector 28 Occ=0.000000D+00 E=-5.279346D-02 - MO Center= -4.3D-01, -9.4D-01, -4.2D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.258653D-02 + MO Center= -4.1D-01, -9.6D-01, -4.1D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.365937 6 Li s 14 -5.806001 1 Li s - 73 -3.552335 5 Li s 131 -3.538373 7 Li s - 103 -2.687238 6 Li px 105 -2.635571 6 Li pz - 15 -2.131791 1 Li px 17 -2.100939 1 Li pz - 104 1.754182 6 Li py 43 -1.411471 3 H s + 102 12.547934 6 Li s 14 -5.582782 1 Li s + 73 -3.261711 5 Li s 131 -3.252202 7 Li s + 103 -2.557687 6 Li px 105 -2.507865 6 Li pz + 15 -2.074793 1 Li px 17 -2.043900 1 Li pz + 104 1.692532 6 Li py 43 -1.411325 3 H s - Vector 29 Occ=0.000000D+00 E=-4.901498D-02 - MO Center= -1.6D+00, -2.4D+00, -1.6D+00, r^2= 6.1D+01 + Vector 29 Occ=0.000000D+00 E=-4.879821D-02 + MO Center= -1.6D+00, -2.4D+00, -1.6D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.240657 6 Li s 73 -9.574298 5 Li s - 131 -9.493298 7 Li s 14 8.640019 1 Li s - 16 2.955929 1 Li py 104 2.477812 6 Li py - 76 -1.960322 5 Li pz 132 -1.944898 7 Li px - 15 1.725239 1 Li px 17 1.684617 1 Li pz + 102 10.878985 6 Li s 73 -9.486355 5 Li s + 131 -9.426867 7 Li s 14 8.849061 1 Li s + 16 2.993016 1 Li py 104 2.423555 6 Li py + 76 -1.909616 5 Li pz 132 -1.897495 7 Li px + 15 1.725183 1 Li px 17 1.688164 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.672613D-02 - MO Center= -9.3D-02, -1.3D+00, -1.1D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.634029D-02 + MO Center= -6.3D-02, -1.3D+00, -8.0D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.129010 5 Li s 131 -4.061930 7 Li s - 134 1.573991 7 Li pz 74 -1.563863 5 Li px - 76 1.279179 5 Li pz 132 -1.227250 7 Li px - 133 -0.828747 7 Li py 75 0.796203 5 Li py - 53 -0.529157 4 H s 33 0.521955 2 H s + 73 3.618418 5 Li s 131 -3.550670 7 Li s + 134 1.441816 7 Li pz 74 -1.429966 5 Li px + 76 1.199712 5 Li pz 132 -1.146733 7 Li px + 133 -0.891612 7 Li py 75 0.861929 5 Li py + 53 -0.562012 4 H s 33 0.556941 2 H s - Vector 31 Occ=0.000000D+00 E=-4.209487D-02 - MO Center= 1.6D-01, -2.1D-01, 1.7D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-4.160726D-02 + MO Center= 1.7D-01, -2.0D-01, 1.7D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.163490 6 Li s 73 -18.441598 5 Li s - 131 -18.479333 7 Li s 14 17.378015 1 Li s - 75 3.467202 5 Li py 133 3.446361 7 Li py - 134 3.142587 7 Li pz 74 3.061307 5 Li px - 16 3.032453 1 Li py 103 -2.940231 6 Li px + 102 19.973051 6 Li s 73 -18.266484 5 Li s + 131 -18.336816 7 Li s 14 17.245202 1 Li s + 75 3.444576 5 Li py 133 3.430434 7 Li py + 134 3.100783 7 Li pz 74 3.015796 5 Li px + 16 2.966009 1 Li py 103 -2.899603 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.955616D-02 - MO Center= 9.0D-02, -2.1D+00, 6.3D-02, r^2= 5.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.936909D-02 + MO Center= 7.7D-02, -2.1D+00, 5.0D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.322233 5 Li s 131 -17.270670 7 Li s - 17 4.357543 1 Li pz 15 -4.330822 1 Li px - 75 -3.111353 5 Li py 133 3.087133 7 Li py - 103 -2.935829 6 Li px 105 2.931245 6 Li pz - 69 2.585923 5 Li s 127 -2.596925 7 Li s + 73 17.017799 5 Li s 131 -16.934140 7 Li s + 17 4.301298 1 Li pz 15 -4.270182 1 Li px + 75 -3.053701 5 Li py 133 3.023562 7 Li py + 103 -2.869492 6 Li px 105 2.877302 6 Li pz + 69 2.641110 5 Li s 127 -2.649593 7 Li s - Vector 33 Occ=0.000000D+00 E=-3.580115D-02 - MO Center= -3.0D-02, -6.5D-01, 2.0D-02, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.525907D-02 + MO Center= -2.9D-02, -6.6D-01, 2.3D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.589895 1 Li s 102 -20.350488 6 Li s - 16 4.632906 1 Li py 104 -4.107143 6 Li py - 134 2.798210 7 Li pz 74 2.727478 5 Li px - 132 2.612859 7 Li px 76 2.549344 5 Li pz - 103 1.867440 6 Li px 105 1.782087 6 Li pz + 14 19.475592 1 Li s 102 -18.225863 6 Li s + 16 4.546168 1 Li py 104 -4.033513 6 Li py + 134 2.746088 7 Li pz 74 2.673579 5 Li px + 132 2.577123 7 Li px 76 2.506960 5 Li pz + 103 1.488730 6 Li px 98 1.468530 6 Li s - Vector 34 Occ=0.000000D+00 E=-3.448640D-02 - MO Center= 7.6D-01, 3.5D-01, 7.1D-01, r^2= 7.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.383196D-02 + MO Center= 7.5D-01, 2.7D-01, 6.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.415474 5 Li s 131 -13.204537 7 Li s - 74 -5.008115 5 Li px 134 4.934149 7 Li pz - 15 -4.664204 1 Li px 17 4.687505 1 Li pz - 105 -1.975726 6 Li pz 103 1.919701 6 Li px - 75 -1.782965 5 Li py 133 1.733707 7 Li py + 73 11.586020 5 Li s 131 -11.372198 7 Li s + 74 -4.795279 5 Li px 134 4.707813 7 Li pz + 15 -4.398607 1 Li px 17 4.416543 1 Li pz + 105 -2.310088 6 Li pz 103 2.247643 6 Li px + 75 -1.428424 5 Li py 133 1.381449 7 Li py - Vector 35 Occ=0.000000D+00 E=-3.028764D-02 - MO Center= 8.7D-01, -9.6D-01, 8.7D-01, r^2= 7.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.985653D-02 + MO Center= 6.3D-01, -8.8D-01, 6.3D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.446719 1 Li s 102 -33.562029 6 Li s - 105 6.676122 6 Li pz 15 6.551915 1 Li px - 17 6.578938 1 Li pz 103 6.492684 6 Li px - 131 -2.443157 7 Li s 98 2.176446 6 Li s - 10 -2.107307 1 Li s 43 -1.165010 3 H s + 14 36.350595 1 Li s 102 -31.952406 6 Li s + 15 6.379778 1 Li px 17 6.395500 1 Li pz + 105 6.321587 6 Li pz 103 6.202256 6 Li px + 131 -2.543969 7 Li s 98 2.446300 6 Li s + 10 -2.378046 1 Li s 73 -1.486301 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.930511D-02 - MO Center= -6.1D-01, 1.4D+00, -5.8D-01, r^2= 8.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.861190D-02 + MO Center= -6.2D-01, 1.4D+00, -5.8D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.441451 5 Li s 131 -25.282909 7 Li s - 76 5.781122 5 Li pz 132 -5.745351 7 Li px - 103 -5.172909 6 Li px 105 4.907554 6 Li pz - 75 -4.177369 5 Li py 133 4.108593 7 Li py - 134 3.045698 7 Li pz 74 -2.960413 5 Li px + 73 26.022340 5 Li s 131 -25.866036 7 Li s + 76 5.863399 5 Li pz 132 -5.818827 7 Li px + 103 -4.997451 6 Li px 105 4.828849 6 Li pz + 75 -4.177430 5 Li py 133 4.110217 7 Li py + 134 3.317726 7 Li pz 74 -3.224074 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.597115D-02 - MO Center= -3.6D-01, -5.7D-01, -2.5D-01, r^2= 5.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.566313D-02 + MO Center= -7.7D-02, -5.5D-01, 6.1D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.932210 6 Li s 73 -8.056942 5 Li s - 131 -7.786245 7 Li s 127 -4.251738 7 Li s - 69 -4.030796 5 Li s 103 -3.219829 6 Li px - 105 -3.153654 6 Li pz 104 2.475014 6 Li py - 98 2.250666 6 Li s 33 2.026203 2 H s + 102 19.304680 6 Li s 73 -8.138554 5 Li s + 131 -7.702833 7 Li s 127 -4.299094 7 Li s + 69 -4.046799 5 Li s 103 -3.473455 6 Li px + 105 -3.419957 6 Li pz 14 -2.962143 1 Li s + 104 2.526143 6 Li py 33 2.043248 2 H s - Vector 38 Occ=0.000000D+00 E=-2.496500D-02 - MO Center= -1.1D-01, 2.8D-01, -1.8D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.468649D-02 + MO Center= -7.7D-02, 4.0D-01, -1.6D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.152372 7 Li s 73 5.985153 5 Li s - 15 -4.126672 1 Li px 17 3.628101 1 Li pz - 69 -3.590115 5 Li s 127 3.427868 7 Li s - 75 -2.357775 5 Li py 133 2.363622 7 Li py - 102 2.275714 6 Li s 14 -2.087107 1 Li s + 131 -7.669598 7 Li s 73 7.458571 5 Li s + 15 -4.403608 1 Li px 17 3.833787 1 Li pz + 69 -3.592677 5 Li s 127 3.389015 7 Li s + 75 -2.595752 5 Li py 133 2.600514 7 Li py + 102 2.581014 6 Li s 14 -2.347312 1 Li s - Vector 39 Occ=0.000000D+00 E=-2.408566D-02 - MO Center= -1.7D-01, -4.1D-01, -2.5D-01, r^2= 5.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.387625D-02 + MO Center= -1.9D-01, -4.7D-01, -2.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.495145 1 Li s 102 -39.210334 6 Li s - 10 7.788435 1 Li s 17 7.078381 1 Li pz - 15 6.837485 1 Li px 103 6.198994 6 Li px - 105 6.114583 6 Li pz 98 -5.079637 6 Li s - 131 -5.020941 7 Li s 73 -4.408982 5 Li s + 14 50.545148 1 Li s 102 -40.944906 6 Li s + 10 7.598342 1 Li s 17 7.415007 1 Li pz + 15 7.141660 1 Li px 103 6.501123 6 Li px + 105 6.424851 6 Li pz 98 -5.229835 6 Li s + 131 -5.240407 7 Li s 73 -4.491978 5 Li s - Vector 40 Occ=0.000000D+00 E=-2.099985D-02 - MO Center= -1.3D-01, -1.4D+00, -1.4D-01, r^2= 6.9D+01 + Vector 40 Occ=0.000000D+00 E=-2.060503D-02 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.433810 1 Li s 73 -13.475541 5 Li s - 131 -13.434331 7 Li s 98 -6.015099 6 Li s - 10 -4.108588 1 Li s 16 3.963973 1 Li py - 15 3.649275 1 Li px 17 3.596083 1 Li pz - 33 3.166383 2 H s 53 3.148645 4 H s + 14 24.107548 1 Li s 73 -13.475131 5 Li s + 131 -13.413944 7 Li s 98 -5.831437 6 Li s + 10 -4.308627 1 Li s 16 3.916417 1 Li py + 15 3.433891 1 Li px 17 3.376691 1 Li pz + 33 3.152876 2 H s 102 3.165132 6 Li s - Vector 41 Occ=0.000000D+00 E=-1.025782D-02 - MO Center= -2.2D-01, -3.6D-01, -2.1D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.013331D-02 + MO Center= -2.2D-01, -3.5D-01, -2.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.595861 6 Li s 131 -7.176893 7 Li s - 73 -7.045192 5 Li s 98 3.670375 6 Li s - 43 2.359904 3 H s 69 -1.835517 5 Li s - 127 -1.829308 7 Li s 72 -1.769576 5 Li pz - 104 1.751212 6 Li py 128 -1.754442 7 Li px + 102 12.740648 6 Li s 131 -7.304229 7 Li s + 73 -7.175678 5 Li s 98 3.680889 6 Li s + 43 2.375369 3 H s 69 -1.883718 5 Li s + 127 -1.876933 7 Li s 72 -1.782484 5 Li pz + 104 1.777089 6 Li py 128 -1.767057 7 Li px - Vector 42 Occ=0.000000D+00 E=-3.405745D-03 - MO Center= -1.6D-01, 1.4D+00, -1.3D-01, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-3.239125D-03 + MO Center= -1.4D-01, 1.3D+00, -1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.003879 1 Li s 73 -10.485730 5 Li s - 131 -10.281670 7 Li s 102 7.735753 6 Li s - 10 5.030826 1 Li s 69 -3.036975 5 Li s - 127 -3.017948 7 Li s 134 2.010996 7 Li pz - 74 1.994754 5 Li px 16 1.862073 1 Li py + 14 13.235689 1 Li s 73 -10.437133 5 Li s + 131 -10.233483 7 Li s 102 7.417137 6 Li s + 10 5.013547 1 Li s 69 -3.006134 5 Li s + 127 -2.987451 7 Li s 134 2.025845 7 Li pz + 74 2.009636 5 Li px 16 1.880546 1 Li py - Vector 43 Occ=0.000000D+00 E= 1.468801D-03 - MO Center= 5.1D-02, -1.0D+00, 4.7D-02, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 1.615967D-03 + MO Center= 6.0D-02, -1.0D+00, 5.5D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.307967 5 Li s 131 -9.295489 7 Li s - 17 3.027858 1 Li pz 15 -2.990336 1 Li px - 33 -2.327308 2 H s 53 2.313199 4 H s - 75 -1.577522 5 Li py 133 1.562855 7 Li py - 130 1.450724 7 Li pz 70 -1.430913 5 Li px + 73 9.200740 5 Li s 131 -9.181090 7 Li s + 17 3.007424 1 Li pz 15 -2.970307 1 Li px + 33 -2.325703 2 H s 53 2.311839 4 H s + 75 -1.560465 5 Li py 133 1.545051 7 Li py + 130 1.444422 7 Li pz 70 -1.425012 5 Li px - Vector 44 Occ=0.000000D+00 E= 6.674269D-03 + Vector 44 Occ=0.000000D+00 E= 6.734223D-03 MO Center= -5.0D-01, -1.1D+00, -4.7D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.737668 5 Li s 131 -4.498601 7 Li s - 33 -3.925641 2 H s 53 3.906278 4 H s - 103 -1.239487 6 Li px 105 1.235704 6 Li pz - 13 1.118165 1 Li pz 11 -1.068832 1 Li px - 128 -1.028427 7 Li px 72 1.022849 5 Li pz + 73 4.712950 5 Li s 131 -4.478674 7 Li s + 33 -3.931466 2 H s 53 3.911686 4 H s + 103 -1.237700 6 Li px 105 1.233487 6 Li pz + 13 1.115460 1 Li pz 11 -1.067019 1 Li px + 128 -1.024950 7 Li px 72 1.019784 5 Li pz - Vector 45 Occ=0.000000D+00 E= 7.831265D-03 - MO Center= -1.7D-01, 1.6D-02, -1.7D-01, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 8.041637D-03 + MO Center= -1.8D-01, 5.1D-02, -1.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.216518 1 Li s 131 -10.144536 7 Li s - 73 -10.086559 5 Li s 102 3.199131 6 Li s - 15 2.251100 1 Li px 17 2.246203 1 Li pz - 75 2.171698 5 Li py 133 2.173932 7 Li py - 98 -1.795945 6 Li s 134 1.782774 7 Li pz + 14 17.425241 1 Li s 73 -10.271958 5 Li s + 131 -10.322055 7 Li s 102 3.357225 6 Li s + 15 2.268452 1 Li px 17 2.262280 1 Li pz + 75 2.202783 5 Li py 133 2.203418 7 Li py + 134 1.816721 7 Li pz 74 1.779921 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.489236D-02 - MO Center= 4.2D-01, -6.5D-01, 4.3D-01, r^2= 3.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.502171D-02 + MO Center= 4.4D-01, -6.5D-01, 4.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.868801 6 Li s 10 -6.725802 1 Li s - 14 -4.157711 1 Li s 98 3.056420 6 Li s - 127 2.895964 7 Li s 131 -2.824900 7 Li s - 69 2.785153 5 Li s 11 -2.756719 1 Li px - 13 -2.705624 1 Li pz 73 -2.585802 5 Li s + 102 8.826480 6 Li s 10 -6.727236 1 Li s + 14 -4.214187 1 Li s 98 3.071693 6 Li s + 127 2.895727 7 Li s 69 2.786399 5 Li s + 131 -2.778111 7 Li s 11 -2.753978 1 Li px + 13 -2.702866 1 Li pz 73 -2.538513 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.608486D-02 - MO Center= -2.4D-01, 4.3D-01, -2.6D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.623893D-02 + MO Center= -2.3D-01, 4.3D-01, -2.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.751542 5 Li s 127 -2.693866 7 Li s - 73 -2.641657 5 Li s 131 2.637207 7 Li s - 72 1.272124 5 Li pz 128 -1.236091 7 Li px - 130 1.085236 7 Li pz 70 -1.064873 5 Li px - 76 -0.973877 5 Li pz 132 0.930444 7 Li px + 69 2.749383 5 Li s 127 -2.691699 7 Li s + 73 -2.648002 5 Li s 131 2.646807 7 Li s + 72 1.278080 5 Li pz 128 -1.242371 7 Li px + 130 1.087744 7 Li pz 70 -1.067339 5 Li px + 76 -0.987596 5 Li pz 132 0.945118 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.124447D-02 - MO Center= -7.3D-01, -4.9D-01, -6.8D-01, r^2= 3.3D+01 + Vector 48 Occ=0.000000D+00 E= 2.127484D-02 + MO Center= -7.4D-01, -4.9D-01, -6.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.998720 1 Li s 127 -5.254582 7 Li s - 69 -5.183452 5 Li s 73 -4.861608 5 Li s - 131 -4.453963 7 Li s 10 -3.450320 1 Li s - 98 2.561457 6 Li s 53 2.395123 4 H s - 33 2.331433 2 H s 16 2.206294 1 Li py + 14 10.013242 1 Li s 127 -5.253908 7 Li s + 69 -5.183031 5 Li s 73 -4.861179 5 Li s + 131 -4.452836 7 Li s 10 -3.454602 1 Li s + 98 2.553539 6 Li s 53 2.400621 4 H s + 33 2.337776 2 H s 16 2.212389 1 Li py - Vector 49 Occ=0.000000D+00 E= 3.195250D-02 - MO Center= 7.5D-01, -1.1D+00, 7.5D-01, r^2= 3.9D+01 + Vector 49 Occ=0.000000D+00 E= 3.210112D-02 + MO Center= 7.5D-01, -1.1D+00, 7.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.058156 7 Li s 73 17.303114 5 Li s - 69 -4.164260 5 Li s 127 4.015669 7 Li s - 105 3.796587 6 Li pz 103 -3.760713 6 Li px - 133 2.982118 7 Li py 75 -2.922014 5 Li py - 132 -2.908380 7 Li px 76 2.857403 5 Li pz + 131 -18.162581 7 Li s 73 17.351609 5 Li s + 69 -4.149088 5 Li s 127 4.000927 7 Li s + 105 3.816830 6 Li pz 103 -3.785663 6 Li px + 133 3.002943 7 Li py 75 -2.935644 5 Li py + 132 -2.924904 7 Li px 76 2.868917 5 Li pz - Vector 50 Occ=0.000000D+00 E= 3.300825D-02 - MO Center= -5.0D-01, -1.5D+00, -5.7D-01, r^2= 3.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.306608D-02 + MO Center= -4.9D-01, -1.5D+00, -5.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.938252 1 Li s 73 -12.273797 5 Li s - 131 -11.421410 7 Li s 102 7.870154 6 Li s - 98 -7.183537 6 Li s 53 5.997956 4 H s - 33 5.926541 2 H s 10 -3.615421 1 Li s - 16 2.974032 1 Li py 74 1.995201 5 Li px + 14 16.957570 1 Li s 73 -12.355150 5 Li s + 131 -11.419615 7 Li s 102 7.930551 6 Li s + 98 -7.199228 6 Li s 53 6.001555 4 H s + 33 5.921641 2 H s 10 -3.571935 1 Li s + 16 2.983422 1 Li py 74 2.004654 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.642200D-02 + Vector 51 Occ=0.000000D+00 E= 3.647102D-02 MO Center= 1.2D-01, -3.6D-01, 1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.604376 1 Li s 102 -7.654112 6 Li s - 10 -6.509138 1 Li s 73 -4.541668 5 Li s - 131 -4.274237 7 Li s 43 3.758232 3 H s - 150 -3.579175 8 H s 98 2.677025 6 Li s - 15 2.325407 1 Li px 17 2.255245 1 Li pz + 14 16.766009 1 Li s 102 -7.662427 6 Li s + 10 -6.504276 1 Li s 73 -4.621773 5 Li s + 131 -4.343988 7 Li s 43 3.759921 3 H s + 150 -3.573154 8 H s 98 2.652600 6 Li s + 15 2.342985 1 Li px 17 2.271066 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.942339D-02 - MO Center= -5.0D-01, 4.3D-03, 1.4D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.949857D-02 + MO Center= -5.1D-01, 8.2D-03, 1.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.619261 5 Li s 131 -10.653699 7 Li s - 15 -3.428317 1 Li px 17 2.961096 1 Li pz - 134 2.937422 7 Li pz 74 -2.845994 5 Li px - 128 -1.637666 7 Li px 99 -1.572175 6 Li px - 33 1.510488 2 H s 53 -1.419529 4 H s + 73 11.674261 5 Li s 131 -10.688160 7 Li s + 15 -3.443389 1 Li px 17 2.966264 1 Li pz + 134 2.952317 7 Li pz 74 -2.856871 5 Li px + 128 -1.644372 7 Li px 99 -1.567519 6 Li px + 33 1.536628 2 H s 53 -1.438717 4 H s - Vector 53 Occ=0.000000D+00 E= 3.981873D-02 - MO Center= 7.8D-01, -7.9D-02, 2.2D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.988764D-02 + MO Center= 7.9D-01, -8.2D-02, 2.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.433991 1 Li s 98 -7.342657 6 Li s - 131 -4.769223 7 Li s 10 3.832556 1 Li s - 43 -2.722858 3 H s 100 -2.583519 6 Li py - 17 2.234270 1 Li pz 150 2.244149 8 H s - 104 1.972027 6 Li py 12 1.899639 1 Li py + 14 7.392084 1 Li s 98 -7.317672 6 Li s + 131 -4.815714 7 Li s 10 3.777718 1 Li s + 43 -2.716843 3 H s 100 -2.585768 6 Li py + 17 2.243932 1 Li pz 150 2.232439 8 H s + 104 1.984650 6 Li py 12 1.885178 1 Li py - Vector 54 Occ=0.000000D+00 E= 4.796177D-02 - MO Center= -7.6D-01, -4.5D-01, -7.4D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.802657D-02 + MO Center= -7.7D-01, -4.5D-01, -7.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.432707 6 Li s 127 7.377211 7 Li s - 69 7.206789 5 Li s 98 -6.093577 6 Li s - 14 -5.888846 1 Li s 10 -5.779028 1 Li s - 73 -4.254708 5 Li s 131 -4.156497 7 Li s - 12 -3.296652 1 Li py 130 -2.581134 7 Li pz + 102 14.475235 6 Li s 127 7.374063 7 Li s + 69 7.200460 5 Li s 98 -6.081234 6 Li s + 10 -5.801748 1 Li s 14 -5.784188 1 Li s + 73 -4.329186 5 Li s 131 -4.227718 7 Li s + 12 -3.301499 1 Li py 130 -2.586403 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.061783D-02 - MO Center= -8.7D-01, -1.3D+00, -8.2D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.067892D-02 + MO Center= -8.7D-01, -1.3D+00, -8.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.454514 7 Li s 73 5.152278 5 Li s - 33 -2.637570 2 H s 53 2.575926 4 H s - 13 2.502330 1 Li pz 11 -2.366956 1 Li px - 132 -2.039853 7 Li px 76 1.963109 5 Li pz - 103 -1.106582 6 Li px 9 -1.097767 1 Li pz + 131 -5.409458 7 Li s 73 5.093170 5 Li s + 33 -2.593067 2 H s 53 2.527130 4 H s + 13 2.511495 1 Li pz 11 -2.377005 1 Li px + 132 -2.041349 7 Li px 76 1.962684 5 Li pz + 103 -1.110379 6 Li px 9 -1.101597 1 Li pz - Vector 56 Occ=0.000000D+00 E= 5.393348D-02 - MO Center= -1.2D-02, -2.4D-01, -3.6D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.404786D-02 + MO Center= -1.4D-02, -2.6D-01, -4.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.607324 1 Li s 102 -20.271701 6 Li s - 10 -9.883938 1 Li s 98 7.417400 6 Li s - 15 3.294215 1 Li px 103 3.267030 6 Li px - 105 3.278215 6 Li pz 17 3.247951 1 Li pz - 127 3.065672 7 Li s 69 3.014644 5 Li s + 14 22.769814 1 Li s 102 -20.355896 6 Li s + 10 -9.890334 1 Li s 98 7.434628 6 Li s + 15 3.315822 1 Li px 103 3.283990 6 Li px + 105 3.293878 6 Li pz 17 3.265844 1 Li pz + 127 3.055121 7 Li s 69 3.014291 5 Li s - Vector 57 Occ=0.000000D+00 E= 5.528685D-02 - MO Center= -6.6D-02, 5.9D-02, -1.0D-01, r^2= 2.7D+01 + Vector 57 Occ=0.000000D+00 E= 5.537534D-02 + MO Center= -6.2D-02, 7.2D-02, -9.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.045127 5 Li s 131 -9.695068 7 Li s - 69 -5.585294 5 Li s 127 5.366448 7 Li s - 53 4.626006 4 H s 33 -4.469531 2 H s - 15 -2.234640 1 Li px 17 2.216451 1 Li pz - 74 -2.022609 5 Li px 134 1.980135 7 Li pz + 73 10.301031 5 Li s 131 -9.949178 7 Li s + 69 -5.594062 5 Li s 127 5.380924 7 Li s + 53 4.640003 4 H s 33 -4.488975 2 H s + 15 -2.269304 1 Li px 17 2.255909 1 Li pz + 74 -2.070242 5 Li px 134 2.029615 7 Li pz - Vector 58 Occ=0.000000D+00 E= 6.117169D-02 - MO Center= -2.3D-02, -1.1D+00, -2.5D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.119943D-02 + MO Center= -2.3D-02, -1.1D+00, -2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.211050 6 Li s 33 -6.038696 2 H s - 53 -5.973760 4 H s 131 -5.864536 7 Li s - 73 -5.784219 5 Li s 43 2.550970 3 H s - 150 -2.369613 8 H s 14 1.820049 1 Li s - 98 1.609863 6 Li s 127 1.429757 7 Li s + 102 10.325733 6 Li s 33 -6.026002 2 H s + 53 -5.960911 4 H s 131 -5.898422 7 Li s + 73 -5.816351 5 Li s 43 2.559587 3 H s + 150 -2.375921 8 H s 14 1.773168 1 Li s + 98 1.572584 6 Li s 103 -1.437168 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.107685D-02 - MO Center= -3.6D-01, -5.1D-01, -3.6D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.111710D-02 + MO Center= -3.5D-01, -5.1D-01, -3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.233490 6 Li s 14 20.325941 1 Li s - 10 4.047133 1 Li s 103 3.315076 6 Li px - 105 3.246990 6 Li pz 15 2.609096 1 Li px - 17 2.586210 1 Li pz 33 -2.455612 2 H s - 53 -2.444791 4 H s 11 2.316085 1 Li px + 102 -22.429790 6 Li s 14 20.537509 1 Li s + 10 4.017330 1 Li s 103 3.345761 6 Li px + 105 3.277195 6 Li pz 15 2.640391 1 Li px + 17 2.617206 1 Li pz 33 -2.436968 2 H s + 53 -2.426019 4 H s 11 2.311771 1 Li px - Vector 60 Occ=0.000000D+00 E= 7.886210D-02 - MO Center= 2.0D-01, -6.7D-01, 1.7D-01, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 7.890906D-02 + MO Center= 2.0D-01, -6.7D-01, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.021083 1 Li s 98 -5.403972 6 Li s - 53 5.138251 4 H s 33 5.094682 2 H s - 131 -4.102833 7 Li s 73 -4.050532 5 Li s - 69 -2.360164 5 Li s 127 -2.319075 7 Li s - 99 1.845339 6 Li px 101 1.831884 6 Li pz + 14 9.881967 1 Li s 98 -5.414007 6 Li s + 53 5.160329 4 H s 33 5.116725 2 H s + 131 -4.116209 7 Li s 73 -4.061705 5 Li s + 69 -2.360850 5 Li s 127 -2.319675 7 Li s + 99 1.842318 6 Li px 101 1.829016 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.109887D-01 + Vector 61 Occ=0.000000D+00 E= 1.110127D-01 MO Center= -2.3D-01, -2.1D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.807723 6 Li s 69 -1.571413 5 Li s - 127 -1.573871 7 Li s 10 1.423370 1 Li s - 43 1.049120 3 H s 14 -0.895075 1 Li s - 65 0.780118 5 Li s 123 0.781072 7 Li s - 143 0.772180 7 Li dxz 85 0.765845 5 Li dxz + 102 1.844738 6 Li s 69 -1.571915 5 Li s + 127 -1.574372 7 Li s 10 1.419784 1 Li s + 43 1.050051 3 H s 14 -0.923904 1 Li s + 65 0.780878 5 Li s 123 0.781846 7 Li s + 143 0.772081 7 Li dxz 85 0.765733 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.198447D-01 + Vector 62 Occ=0.000000D+00 E= 1.198633D-01 MO Center= -7.5D-02, -4.5D-01, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.409349 8 H s 10 -1.208010 1 Li s - 43 -1.192811 3 H s 14 0.803462 1 Li s - 6 0.642578 1 Li s 27 0.530237 1 Li dyy - 145 -0.516539 7 Li dyz 84 -0.506970 5 Li dxy - 142 -0.498055 7 Li dxy 11 -0.485171 1 Li px + 150 1.410125 8 H s 10 -1.205428 1 Li s + 43 -1.193816 3 H s 14 0.798411 1 Li s + 6 0.641762 1 Li s 27 0.530413 1 Li dyy + 145 -0.516782 7 Li dyz 84 -0.507144 5 Li dxy + 142 -0.498128 7 Li dxy 11 -0.484657 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.253775D-01 - MO Center= -8.4D-02, -1.9D-03, -1.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.253960D-01 + MO Center= -8.4D-02, -1.1D-03, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.817748 4 H s 33 0.807032 2 H s - 13 -0.524328 1 Li pz 84 -0.524484 5 Li dxy - 145 0.509081 7 Li dyz 11 0.495310 1 Li px - 83 0.486965 5 Li dxx 146 -0.478165 7 Li dzz - 52 0.416259 4 H s 32 -0.396599 2 H s + 53 -0.815808 4 H s 33 0.805191 2 H s + 13 -0.524257 1 Li pz 84 -0.524056 5 Li dxy + 145 0.508607 7 Li dyz 11 0.495200 1 Li px + 83 0.486863 5 Li dxx 146 -0.478048 7 Li dzz + 52 0.415883 4 H s 32 -0.396157 2 H s - Vector 64 Occ=0.000000D+00 E= 1.433451D-01 + Vector 64 Occ=0.000000D+00 E= 1.433274D-01 MO Center= 1.2D-01, -2.8D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.225038 2 H s 53 -3.210344 4 H s - 142 -0.661356 7 Li dxy 87 0.656120 5 Li dyz - 85 -0.582990 5 Li dxz 143 0.570747 7 Li dxz - 97 -0.527397 6 Li pz 144 -0.526284 7 Li dyy - 86 0.520602 5 Li dyy 95 0.522721 6 Li px + 33 3.225597 2 H s 53 -3.210843 4 H s + 142 -0.661306 7 Li dxy 87 0.656053 5 Li dyz + 85 -0.582889 5 Li dxz 143 0.570633 7 Li dxz + 97 -0.527192 6 Li pz 144 -0.525865 7 Li dyy + 86 0.520171 5 Li dyy 95 0.522551 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.574981D-01 + Vector 65 Occ=0.000000D+00 E= 1.574915D-01 MO Center= -1.6D-01, -4.3D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.359144 2 H s 53 -1.308300 4 H s - 84 -0.795882 5 Li dxy 145 0.787505 7 Li dyz - 9 -0.599595 1 Li pz 7 0.584252 1 Li px - 142 0.538122 7 Li dxy 87 -0.535440 5 Li dyz - 144 -0.459459 7 Li dyy 86 0.444859 5 Li dyy + 33 1.360523 2 H s 53 -1.309561 4 H s + 84 -0.795830 5 Li dxy 145 0.787468 7 Li dyz + 9 -0.599033 1 Li pz 7 0.583688 1 Li px + 87 -0.535046 5 Li dyz 142 0.537700 7 Li dxy + 144 -0.459459 7 Li dyy 86 0.444823 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.686629D-01 - MO Center= 1.2D-01, -7.3D-01, 8.8D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.686808D-01 + MO Center= 1.2D-01, -7.3D-01, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.891587 1 Li s 69 -2.345210 5 Li s - 127 -2.343993 7 Li s 53 1.946553 4 H s - 33 1.914760 2 H s 14 1.373939 1 Li s - 12 1.295887 1 Li py 100 1.039719 6 Li py - 98 0.955683 6 Li s 131 -0.906781 7 Li s + 10 2.887705 1 Li s 69 -2.342307 5 Li s + 127 -2.341083 7 Li s 53 1.945469 4 H s + 33 1.913655 2 H s 14 1.386722 1 Li s + 12 1.294921 1 Li py 100 1.038669 6 Li py + 98 0.954271 6 Li s 131 -0.906513 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.886323D-01 + Vector 67 Occ=0.000000D+00 E= 1.886289D-01 MO Center= -1.5D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.029257 5 Li s 131 -2.025721 7 Li s - 33 -1.474288 2 H s 53 1.477427 4 H s - 85 -0.798478 5 Li dxz 143 0.798226 7 Li dxz - 86 -0.716576 5 Li dyy 144 0.713293 7 Li dyy - 65 -0.633390 5 Li s 123 0.633532 7 Li s + 73 2.026879 5 Li s 131 -2.023434 7 Li s + 33 -1.469367 2 H s 53 1.472647 4 H s + 85 -0.795791 5 Li dxz 143 0.795527 7 Li dxz + 86 -0.716445 5 Li dyy 144 0.713120 7 Li dyy + 65 -0.632577 5 Li s 123 0.632713 7 Li s - Vector 68 Occ=0.000000D+00 E= 1.964014D-01 - MO Center= 6.2D-02, -5.9D-01, 6.9D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.963837D-01 + MO Center= 6.1D-02, -5.9D-01, 6.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.403615 4 H s 33 2.383481 2 H s - 127 1.009819 7 Li s 69 -0.975729 5 Li s - 143 -0.809093 7 Li dxz 85 0.800879 5 Li dxz - 130 -0.680651 7 Li pz 70 0.661668 5 Li px - 99 0.640697 6 Li px 101 -0.639314 6 Li pz + 53 -2.410683 4 H s 33 2.390063 2 H s + 127 1.010447 7 Li s 69 -0.976208 5 Li s + 143 -0.811659 7 Li dxz 85 0.803367 5 Li dxz + 130 -0.682232 7 Li pz 70 0.663196 5 Li px + 99 0.640299 6 Li px 101 -0.638890 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.092643D-01 - MO Center= -5.5D-01, -6.6D-01, -4.5D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.092679D-01 + MO Center= -5.5D-01, -6.5D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.878513 6 Li s 10 -1.670164 1 Li s - 14 -1.452995 1 Li s 69 1.320208 5 Li s - 127 1.297368 7 Li s 53 -1.156134 4 H s - 33 -1.037836 2 H s 13 -0.854609 1 Li pz - 27 0.841443 1 Li dyy 11 -0.836683 1 Li px + 102 1.890982 6 Li s 10 -1.664366 1 Li s + 14 -1.461866 1 Li s 69 1.312882 5 Li s + 127 1.289810 7 Li s 53 -1.151711 4 H s + 33 -1.032586 2 H s 13 -0.852987 1 Li pz + 27 0.839141 1 Li dyy 11 -0.834799 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.112883D-01 + Vector 70 Occ=0.000000D+00 E= 2.112791D-01 MO Center= 1.3D-01, -8.8D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.439481 2 H s 53 2.422848 4 H s - 69 -1.625649 5 Li s 127 -1.598201 7 Li s - 102 1.269364 6 Li s 26 1.094032 1 Li dxz - 94 -0.990128 6 Li s 114 0.849978 6 Li dxz - 73 -0.781535 5 Li s 131 -0.765645 7 Li s + 33 2.459375 2 H s 53 2.444146 4 H s + 69 -1.632444 5 Li s 127 -1.604471 7 Li s + 102 1.261126 6 Li s 26 1.094498 1 Li dxz + 94 -0.994146 6 Li s 114 0.854588 6 Li dxz + 73 -0.783765 5 Li s 131 -0.768852 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.127404D-01 + Vector 71 Occ=0.000000D+00 E= 2.127362D-01 MO Center= -6.1D-01, -1.2D+00, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.065930 2 H s 53 -0.978416 4 H s - 24 0.936339 1 Li dxx 29 -0.933488 1 Li dzz - 28 0.731254 1 Li dyz 25 -0.636771 1 Li dxy - 131 0.479818 7 Li s 112 0.452180 6 Li dxx - 117 -0.430214 6 Li dzz 83 0.408974 5 Li dxx + 33 1.066905 2 H s 53 -0.973081 4 H s + 24 0.936080 1 Li dxx 29 -0.933390 1 Li dzz + 28 0.730685 1 Li dyz 25 -0.635685 1 Li dxy + 131 0.481564 7 Li s 112 0.452813 6 Li dxx + 117 -0.430962 6 Li dzz 83 0.409004 5 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.234651D-01 + Vector 72 Occ=0.000000D+00 E= 2.234722D-01 MO Center= 4.5D-01, -9.9D-01, 4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.067029 6 Li s 33 -4.526275 2 H s - 53 -4.483938 4 H s 102 -3.798885 6 Li s - 73 3.262519 5 Li s 131 3.233210 7 Li s - 14 -3.090046 1 Li s 10 2.907912 1 Li s - 32 -1.730099 2 H s 52 -1.715076 4 H s + 98 5.067564 6 Li s 33 -4.517720 2 H s + 53 -4.475437 4 H s 102 -3.811136 6 Li s + 73 3.265613 5 Li s 131 3.236245 7 Li s + 14 -3.083412 1 Li s 10 2.902632 1 Li s + 32 -1.726541 2 H s 52 -1.711523 4 H s - Vector 73 Occ=0.000000D+00 E= 2.314199D-01 - MO Center= 4.0D-02, -6.2D-01, 2.3D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.314037D-01 + MO Center= 3.9D-02, -6.2D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.956093 1 Li s 14 -2.786904 1 Li s - 33 -1.999369 2 H s 53 -1.995287 4 H s - 32 -1.592595 2 H s 52 -1.594727 4 H s - 73 1.313825 5 Li s 131 1.302002 7 Li s - 98 1.206027 6 Li s 7 1.040346 1 Li px + 10 3.964292 1 Li s 14 -2.797276 1 Li s + 33 -2.006116 2 H s 53 -2.002050 4 H s + 32 -1.594878 2 H s 52 -1.597020 4 H s + 73 1.326828 5 Li s 131 1.314841 7 Li s + 98 1.219909 6 Li s 7 1.040481 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.606148D-01 + Vector 74 Occ=0.000000D+00 E= 2.605922D-01 MO Center= -6.0D-01, -5.9D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.448711 1 Li s 98 1.531226 6 Li s - 73 -1.021896 5 Li s 131 -1.005454 7 Li s - 26 0.803738 1 Li dxz 65 0.769219 5 Li s - 12 0.760095 1 Li py 123 0.763890 7 Li s - 27 0.745225 1 Li dyy 145 0.713316 7 Li dyz + 14 2.448892 1 Li s 98 1.533665 6 Li s + 73 -1.021762 5 Li s 131 -1.005271 7 Li s + 26 0.803205 1 Li dxz 65 0.766972 5 Li s + 12 0.760203 1 Li py 123 0.761617 7 Li s + 27 0.745299 1 Li dyy 145 0.712432 7 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.736902D-01 + Vector 75 Occ=0.000000D+00 E= 2.736649D-01 MO Center= 4.5D-01, -6.6D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.247034 5 Li s 127 -3.163144 7 Li s - 73 -2.585677 5 Li s 131 2.568344 7 Li s - 53 -1.678650 4 H s 33 1.609966 2 H s - 52 -1.438210 4 H s 32 1.341131 2 H s - 87 -1.346145 5 Li dyz 116 1.313654 6 Li dyz + 69 3.246764 5 Li s 127 -3.162759 7 Li s + 73 -2.591273 5 Li s 131 2.573702 7 Li s + 53 -1.678719 4 H s 33 1.609804 2 H s + 52 -1.432898 4 H s 87 -1.345069 5 Li dyz + 32 1.335712 2 H s 116 1.313027 6 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.778039D-01 - MO Center= 1.2D-01, -7.8D-01, 1.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.777884D-01 + MO Center= 1.2D-01, -7.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -4.644793 6 Li s 10 4.408067 1 Li s - 32 -2.245030 2 H s 52 -2.178686 4 H s - 127 1.624266 7 Li s 69 1.447442 5 Li s - 33 -1.306063 2 H s 113 1.270981 6 Li dxy - 53 -1.218287 4 H s 99 1.205556 6 Li px + 98 -4.641528 6 Li s 10 4.412350 1 Li s + 32 -2.243720 2 H s 52 -2.177555 4 H s + 127 1.621210 7 Li s 69 1.443996 5 Li s + 33 -1.307691 2 H s 113 1.269943 6 Li dxy + 53 -1.219735 4 H s 99 1.205331 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.014175D-01 + Vector 77 Occ=0.000000D+00 E= 3.014061D-01 MO Center= -3.3D-01, -2.8D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.325680 1 Li s 127 -2.728868 7 Li s - 69 -2.681606 5 Li s 32 2.653947 2 H s - 52 2.647644 4 H s 98 -1.893008 6 Li s - 123 -1.734039 7 Li s 14 -1.707405 1 Li s - 65 -1.701987 5 Li s 94 -1.476060 6 Li s + 10 4.318528 1 Li s 127 -2.728344 7 Li s + 69 -2.680919 5 Li s 32 2.655586 2 H s + 52 2.649298 4 H s 98 -1.890894 6 Li s + 123 -1.731705 7 Li s 14 -1.717495 1 Li s + 65 -1.699561 5 Li s 94 -1.475617 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.167185D-01 - MO Center= -3.2D-02, -2.3D-01, -6.7D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.167449D-01 + MO Center= -3.6D-02, -2.3D-01, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.559074 5 Li s 131 -4.477725 7 Li s - 52 3.109272 4 H s 32 -3.062625 2 H s - 65 -2.223511 5 Li s 123 2.207485 7 Li s - 69 -2.188183 5 Li s 127 2.153974 7 Li s - 33 -2.108183 2 H s 53 2.084174 4 H s + 73 4.551047 5 Li s 131 -4.468715 7 Li s + 52 3.090842 4 H s 32 -3.043525 2 H s + 65 -2.214963 5 Li s 69 -2.192331 5 Li s + 123 2.198433 7 Li s 127 2.157366 7 Li s + 33 -2.101401 2 H s 53 2.077370 4 H s - Vector 79 Occ=0.000000D+00 E= 3.254032D-01 - MO Center= -5.7D-01, -8.6D-01, -5.4D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.253944D-01 + MO Center= -5.6D-01, -8.6D-01, -5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.127511 2 H s 52 -3.046534 4 H s - 131 1.939410 7 Li s 73 -1.835471 5 Li s - 33 1.798986 2 H s 53 -1.790693 4 H s - 24 1.174264 1 Li dxx 25 1.141860 1 Li dxy - 29 -1.145276 1 Li dzz 28 -1.135662 1 Li dyz + 32 3.148772 2 H s 52 -3.067570 4 H s + 131 1.969594 7 Li s 73 -1.865967 5 Li s + 33 1.816154 2 H s 53 -1.807486 4 H s + 24 1.175698 1 Li dxx 29 -1.146659 1 Li dzz + 25 1.135552 1 Li dxy 28 -1.129394 1 Li dyz - Vector 80 Occ=0.000000D+00 E= 3.348850D-01 + Vector 80 Occ=0.000000D+00 E= 3.348713D-01 MO Center= -5.1D-02, -9.9D-01, -7.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.835270 1 Li s 102 -5.841833 6 Li s - 98 3.177382 6 Li s 10 -2.861107 1 Li s - 26 -2.494737 1 Li dxz 114 2.330383 6 Li dxz - 94 1.842342 6 Li s 97 -1.760989 6 Li pz - 95 -1.716515 6 Li px 9 -1.577585 1 Li pz + 14 6.829890 1 Li s 102 -5.841390 6 Li s + 98 3.177399 6 Li s 10 -2.859714 1 Li s + 26 -2.493898 1 Li dxz 114 2.329964 6 Li dxz + 94 1.838831 6 Li s 97 -1.759110 6 Li pz + 95 -1.714079 6 Li px 9 -1.574838 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.473565D-01 + Vector 81 Occ=0.000000D+00 E= 3.473534D-01 MO Center= 6.8D-02, 1.8D+00, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.578412 6 Li s 131 -2.727204 7 Li s - 73 -2.658192 5 Li s 42 -1.514963 3 H s - 14 1.397623 1 Li s 149 -1.396073 8 H s - 6 1.364071 1 Li s 10 1.358101 1 Li s - 43 1.215821 3 H s 32 1.052711 2 H s + 102 3.569531 6 Li s 131 -2.730824 7 Li s + 73 -2.661755 5 Li s 42 -1.515241 3 H s + 14 1.413076 1 Li s 149 -1.396745 8 H s + 6 1.361682 1 Li s 10 1.351478 1 Li s + 43 1.216108 3 H s 32 1.048919 2 H s - Vector 82 Occ=0.000000D+00 E= 3.584731D-01 - MO Center= -2.0D-01, 6.8D-01, 2.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.585052D-01 + MO Center= -2.0D-01, 6.8D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.284080 7 Li s 65 2.984932 5 Li s - 127 2.361813 7 Li s 69 2.209488 5 Li s - 141 -1.485213 7 Li dxx 144 -1.473869 7 Li dyy - 102 -1.438529 6 Li s 73 1.349986 5 Li s - 146 -1.316576 7 Li dzz 88 -1.304559 5 Li dzz + 123 3.287681 7 Li s 65 2.983497 5 Li s + 127 2.362693 7 Li s 69 2.207932 5 Li s + 141 -1.487203 7 Li dxx 144 -1.475922 7 Li dyy + 102 -1.449341 6 Li s 73 1.361269 5 Li s + 146 -1.318983 7 Li dzz 88 -1.303676 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.614307D-01 - MO Center= 5.0D-01, 4.9D-01, 2.6D-02, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.614217D-01 + MO Center= 5.0D-01, 5.0D-01, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.536343 7 Li s 73 4.435193 5 Li s - 65 -2.023849 5 Li s 32 1.824408 2 H s - 53 -1.771137 4 H s 33 1.703858 2 H s - 52 -1.677125 4 H s 86 1.600417 5 Li dyy - 123 1.479295 7 Li s 144 -1.369527 7 Li dyy + 131 -4.535220 7 Li s 73 4.430883 5 Li s + 65 -2.029126 5 Li s 32 1.823276 2 H s + 53 -1.772163 4 H s 33 1.703841 2 H s + 52 -1.673421 4 H s 86 1.601394 5 Li dyy + 123 1.475686 7 Li s 144 -1.366799 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.728928D-01 - MO Center= 3.5D-02, 1.5D+00, 6.7D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.728970D-01 + MO Center= 3.5D-02, 1.5D+00, 6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.387014 1 Li s 131 -3.125916 7 Li s - 73 -2.962290 5 Li s 69 -1.920948 5 Li s - 127 -1.872869 7 Li s 43 1.424186 3 H s - 65 -1.344970 5 Li s 123 -1.283931 7 Li s - 32 -1.235371 2 H s 52 -1.210804 4 H s + 14 6.379148 1 Li s 131 -3.123761 7 Li s + 73 -2.959913 5 Li s 69 -1.920710 5 Li s + 127 -1.872556 7 Li s 43 1.424429 3 H s + 65 -1.345689 5 Li s 123 -1.284570 7 Li s + 32 -1.237002 2 H s 52 -1.212426 4 H s - Vector 85 Occ=0.000000D+00 E= 3.847372D-01 + Vector 85 Occ=0.000000D+00 E= 3.847466D-01 MO Center= 2.1D-01, -3.6D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.073762 7 Li s 73 3.985963 5 Li s - 127 1.047061 7 Li s 66 0.967461 5 Li px - 69 -0.964921 5 Li s 123 0.944958 7 Li s - 126 -0.924577 7 Li pz 65 -0.891970 5 Li s - 132 -0.765513 7 Li px 133 0.745715 7 Li py + 131 -4.049956 7 Li s 73 3.967134 5 Li s + 127 1.039707 7 Li s 66 0.966348 5 Li px + 69 -0.960144 5 Li s 123 0.932667 7 Li s + 126 -0.924154 7 Li pz 65 -0.882007 5 Li s + 132 -0.763221 7 Li px 133 0.741904 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.854623D-01 + Vector 86 Occ=0.000000D+00 E= 3.854889D-01 MO Center= 3.6D-01, -8.3D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.713226 6 Li s 14 -10.178022 1 Li s - 94 -2.247826 6 Li s 98 -2.090536 6 Li s - 103 -1.796998 6 Li px 105 -1.787821 6 Li pz - 97 1.439209 6 Li pz 15 -1.426897 1 Li px - 17 -1.427345 1 Li pz 95 1.420821 6 Li px + 102 12.727218 6 Li s 14 -10.198263 1 Li s + 94 -2.246542 6 Li s 98 -2.091692 6 Li s + 103 -1.801518 6 Li px 105 -1.789482 6 Li pz + 15 -1.431877 1 Li px 97 1.437470 6 Li pz + 17 -1.428804 1 Li pz 95 1.419934 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.885722D-01 + Vector 87 Occ=0.000000D+00 E= 3.885797D-01 MO Center= -2.5D-01, 1.4D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.777620 5 Li s 131 -4.732085 7 Li s - 65 -2.363704 5 Li s 123 2.367571 7 Li s - 52 1.388107 4 H s 69 -1.370709 5 Li s - 127 1.367364 7 Li s 32 -1.282019 2 H s - 17 1.060145 1 Li pz 146 -1.063660 7 Li dzz + 73 4.807235 5 Li s 131 -4.761386 7 Li s + 65 -2.368834 5 Li s 123 2.372438 7 Li s + 52 1.386830 4 H s 69 -1.377682 5 Li s + 127 1.374118 7 Li s 32 -1.279929 2 H s + 17 1.065282 1 Li pz 146 -1.065322 7 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.973441D-01 - MO Center= 6.0D-01, -8.8D-01, 5.8D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.973500D-01 + MO Center= 6.1D-01, -8.8D-01, 5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.112410 6 Li s 102 -2.517955 6 Li s - 98 2.207460 6 Li s 73 1.923601 5 Li s - 115 -1.844389 6 Li dyy 131 1.697056 7 Li s - 117 -1.631071 6 Li dzz 112 -1.621752 6 Li dxx - 32 -1.483012 2 H s 52 -1.487210 4 H s + 94 4.115628 6 Li s 102 -2.535902 6 Li s + 98 2.210334 6 Li s 73 1.928473 5 Li s + 115 -1.845582 6 Li dyy 131 1.700301 7 Li s + 117 -1.631515 6 Li dzz 112 -1.622212 6 Li dxx + 32 -1.481520 2 H s 52 -1.485813 4 H s - Vector 89 Occ=0.000000D+00 E= 4.068227D-01 + Vector 89 Occ=0.000000D+00 E= 4.068495D-01 MO Center= -1.2D+00, -1.6D+00, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.185354 1 Li s 6 -4.439412 1 Li s - 73 -4.450003 5 Li s 131 -4.432721 7 Li s - 10 -4.064487 1 Li s 27 2.175121 1 Li dyy - 29 1.891351 1 Li dzz 24 1.878133 1 Li dxx - 102 -1.755732 6 Li s 94 -1.723121 6 Li s + 14 11.199256 1 Li s 6 -4.440903 1 Li s + 73 -4.452036 5 Li s 131 -4.434328 7 Li s + 10 -4.065174 1 Li s 27 2.176433 1 Li dyy + 29 1.892721 1 Li dzz 24 1.879449 1 Li dxx + 102 -1.766109 6 Li s 94 -1.719090 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.270103D-01 - MO Center= -7.2D-01, -8.0D-01, 3.1D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.269812D-01 + MO Center= -7.0D-01, -8.0D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.482066 2 H s 52 -2.859045 4 H s - 95 2.206386 6 Li px 73 2.010418 5 Li s - 97 -1.795795 6 Li pz 131 -1.587761 7 Li s - 144 -1.520882 7 Li dyy 112 -1.497711 6 Li dxx - 125 1.472579 7 Li py 9 -1.262366 1 Li pz + 32 5.460192 2 H s 52 -2.943133 4 H s + 95 2.212996 6 Li px 73 2.016299 5 Li s + 97 -1.820305 6 Li pz 131 -1.618937 7 Li s + 144 -1.502741 7 Li dyy 112 -1.486289 6 Li dxx + 125 1.450231 7 Li py 9 -1.263781 1 Li pz - Vector 91 Occ=0.000000D+00 E= 4.276210D-01 - MO Center= 2.6D-01, -8.7D-01, -7.9D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.276148D-01 + MO Center= 2.5D-01, -8.7D-01, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.732830 4 H s 67 1.869338 5 Li py - 86 -1.767689 5 Li dyy 117 -1.522162 6 Li dzz - 97 1.437102 6 Li pz 131 1.433277 7 Li s - 65 1.388667 5 Li s 83 -1.390911 5 Li dxx - 6 -1.373273 1 Li s 66 1.264223 5 Li px + 52 4.676231 4 H s 67 1.868459 5 Li py + 86 -1.763097 5 Li dyy 117 -1.512089 6 Li dzz + 65 1.398577 5 Li s 97 1.403043 6 Li pz + 131 1.401804 7 Li s 6 -1.385906 1 Li s + 83 -1.392521 5 Li dxx 94 1.276310 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.420806D-01 + Vector 92 Occ=0.000000D+00 E= 4.420877D-01 MO Center= -7.2D-01, -1.4D+00, -7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.153723 1 Li s 73 -1.640160 5 Li s - 131 -1.587792 7 Li s 8 -1.453081 1 Li py - 102 1.166458 6 Li s 7 1.070197 1 Li px - 9 1.071967 1 Li pz 4 1.055607 1 Li py - 114 -1.040120 6 Li dxz 97 0.975736 6 Li pz + 14 2.150992 1 Li s 73 -1.644166 5 Li s + 131 -1.591838 7 Li s 8 -1.452234 1 Li py + 102 1.177250 6 Li s 7 1.069716 1 Li px + 9 1.071490 1 Li pz 4 1.055359 1 Li py + 114 -1.037797 6 Li dxz 97 0.973612 6 Li pz - Vector 93 Occ=0.000000D+00 E= 4.546387D-01 + Vector 93 Occ=0.000000D+00 E= 4.546404D-01 MO Center= 6.3D-01, -1.2D+00, 6.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.588821 6 Li py 26 1.330600 1 Li dxz - 114 -1.156855 6 Li dxz 102 -1.057216 6 Li s - 92 -1.039022 6 Li py 95 1.030846 6 Li px - 97 1.008853 6 Li pz 73 0.929656 5 Li s - 131 0.921365 7 Li s 8 -0.849205 1 Li py + 96 1.588339 6 Li py 26 1.332175 1 Li dxz + 114 -1.159172 6 Li dxz 102 -1.054453 6 Li s + 92 -1.038602 6 Li py 95 1.033976 6 Li px + 97 1.011988 6 Li pz 73 0.929773 5 Li s + 131 0.921425 7 Li s 8 -0.850605 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.755302D-01 - MO Center= 2.0D-01, -6.5D-01, 2.0D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.755602D-01 + MO Center= 2.0D-01, -6.6D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.082501 2 H s 52 -2.015147 4 H s - 67 -1.979614 5 Li py 125 1.936356 7 Li py - 65 -1.659987 5 Li s 123 1.644571 7 Li s - 86 1.497941 5 Li dyy 33 -1.467775 2 H s - 88 1.465464 5 Li dzz 141 -1.467003 7 Li dxx + 32 2.086496 2 H s 52 -2.020145 4 H s + 67 -1.977691 5 Li py 125 1.934663 7 Li py + 65 -1.658840 5 Li s 123 1.643272 7 Li s + 86 1.496977 5 Li dyy 33 -1.467937 2 H s + 88 1.464303 5 Li dzz 141 -1.465731 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.786182D-01 - MO Center= -8.0D-03, 8.3D-01, -3.1D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.786841D-01 + MO Center= -8.4D-03, 8.3D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.739328 1 Li s 42 -2.619457 3 H s - 149 2.576544 8 H s 24 -2.516223 1 Li dxx - 29 -2.514608 1 Li dzz 43 2.137227 3 H s - 102 2.145209 6 Li s 150 -2.128133 8 H s - 9 -2.099788 1 Li pz 7 -2.077852 1 Li px + 6 2.741677 1 Li s 42 -2.619204 3 H s + 149 2.576439 8 H s 24 -2.516699 1 Li dxx + 29 -2.514606 1 Li dzz 43 2.137055 3 H s + 102 2.141727 6 Li s 150 -2.127883 8 H s + 9 -2.098916 1 Li pz 7 -2.078362 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.980945D-01 + Vector 96 Occ=0.000000D+00 E= 4.981394D-01 MO Center= -3.5D-01, -1.0D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.853866 1 Li pz 7 2.798096 1 Li px - 73 1.674174 5 Li s 131 -1.676513 7 Li s - 66 1.625101 5 Li px 126 -1.620203 7 Li pz - 52 -1.578058 4 H s 32 1.564959 2 H s - 28 -1.527115 1 Li dyz 25 1.518218 1 Li dxy + 9 -2.854623 1 Li pz 7 2.798827 1 Li px + 73 1.671940 5 Li s 131 -1.674373 7 Li s + 66 1.625234 5 Li px 126 -1.620229 7 Li pz + 52 -1.572179 4 H s 32 1.558800 2 H s + 28 -1.528124 1 Li dyz 25 1.519278 1 Li dxy - Vector 97 Occ=0.000000D+00 E= 4.989282D-01 + Vector 97 Occ=0.000000D+00 E= 4.989865D-01 MO Center= 3.6D-02, -6.5D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.010321 2 H s 53 4.000438 4 H s - 32 -3.012788 2 H s 52 -2.979471 4 H s - 102 2.320143 6 Li s 69 -2.277284 5 Li s - 127 -2.286558 7 Li s 98 -1.620399 6 Li s - 94 -1.456285 6 Li s 112 1.388036 6 Li dxx + 33 4.007540 2 H s 53 3.997477 4 H s + 32 -3.012814 2 H s 52 -2.979098 4 H s + 102 2.322864 6 Li s 69 -2.273586 5 Li s + 127 -2.282973 7 Li s 98 -1.621378 6 Li s + 94 -1.459108 6 Li s 112 1.389951 6 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.262032D-01 + Vector 98 Occ=0.000000D+00 E= 5.262176D-01 MO Center= -2.1D-01, -6.0D-01, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.527857 2 H s 52 -2.511059 4 H s - 33 -2.486993 2 H s 53 2.478057 4 H s - 73 1.611834 5 Li s 131 -1.614327 7 Li s - 31 -0.972405 2 H s 51 0.969059 4 H s - 95 0.964645 6 Li px 123 -0.943505 7 Li s + 32 2.534039 2 H s 52 -2.517224 4 H s + 33 -2.486849 2 H s 53 2.478043 4 H s + 73 1.616235 5 Li s 131 -1.618716 7 Li s + 31 -0.973074 2 H s 51 0.969743 4 H s + 95 0.965720 6 Li px 123 -0.945524 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.467746D-01 + MO Center= 1.4D-02, 5.4D-01, 6.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.240204 6 Li s 14 8.887135 1 Li s + 43 -2.781125 3 H s 95 -2.733426 6 Li px + 42 2.703571 3 H s 97 -2.689592 6 Li pz + 7 -2.616536 1 Li px 150 2.609980 8 H s + 149 -2.596126 8 H s 9 -2.573617 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.770930D-01 + MO Center= 1.0D-01, 1.7D-01, 7.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.846628 2 H s 53 2.856419 4 H s + 94 2.202882 6 Li s 98 -2.197734 6 Li s + 6 2.021110 1 Li s 102 1.832648 6 Li s + 112 -1.329563 6 Li dxx 117 -1.306370 6 Li dzz + 95 0.987973 6 Li px 69 -0.941365 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.831585D-01 + MO Center= 7.3D-02, 1.2D+00, 9.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.953592 5 Li s 131 -1.916543 7 Li s + 123 -1.898930 7 Li s 65 1.877454 5 Li s + 32 1.161031 2 H s 88 -1.141875 5 Li dzz + 52 -1.135716 4 H s 141 1.137638 7 Li dxx + 68 -1.094559 5 Li pz 124 1.076877 7 Li px + + Vector 102 Occ=0.000000D+00 E= 7.073064D-01 + MO Center= -1.0D-01, 1.9D-01, -1.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.073277 1 Li s 6 2.938305 1 Li s + 94 2.458156 6 Li s 73 -2.163577 5 Li s + 131 -2.150650 7 Li s 27 -1.951737 1 Li dyy + 8 -1.884032 1 Li py 29 -1.860421 1 Li dzz + 24 -1.840238 1 Li dxx 126 -1.542269 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.424655D-01 + MO Center= -3.3D-02, -1.1D+00, -3.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.310603 2 H s 52 -3.288021 4 H s + 24 0.859449 1 Li dxx 29 -0.825249 1 Li dzz + 7 0.737401 1 Li px 9 -0.720299 1 Li pz + 112 -0.629135 6 Li dxx 117 0.627518 6 Li dzz + 39 -0.619199 2 H pz 57 0.620645 4 H px + + Vector 104 Occ=0.000000D+00 E= 7.825354D-01 + MO Center= 4.2D-02, -1.1D+00, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.017863 1 Li pz 112 -0.863656 6 Li dxx + 7 -0.854199 1 Li px 29 0.854670 1 Li dzz + 117 0.827036 6 Li dzz 24 -0.761529 1 Li dxx + 95 0.742278 6 Li px 32 0.697141 2 H s + 37 0.690809 2 H px 52 -0.649155 4 H s + + Vector 105 Occ=0.000000D+00 E= 7.879696D-01 + MO Center= 1.5D-01, -9.5D-01, -3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.413351 1 Li s 102 -2.766954 6 Li s + 94 2.348633 6 Li s 7 -1.524025 1 Li px + 9 -1.405767 1 Li pz 97 -1.212730 6 Li pz + 95 -1.147190 6 Li px 24 -1.108609 1 Li dxx + 29 -1.020581 1 Li dzz 10 0.948719 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.203915D-01 + MO Center= 1.1D-01, 2.1D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.789317 3 H pz 156 0.784606 8 H pz + 47 0.759766 3 H px 154 -0.754428 8 H px + 52 0.692620 4 H s 32 -0.608723 2 H s + 9 -0.527424 1 Li pz 65 -0.514433 5 Li s + 7 0.459419 1 Li px 123 0.457965 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.269828D-01 + MO Center= 1.2D-01, 1.8D+00, 1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.339435 1 Li s 32 1.272477 2 H s + 52 1.244614 4 H s 7 -1.104496 1 Li px + 9 -1.065081 1 Li pz 102 -0.980253 6 Li s + 10 -0.865031 1 Li s 123 -0.841472 7 Li s + 65 -0.814418 5 Li s 155 0.751600 8 H py + + Vector 108 Occ=0.000000D+00 E= 8.366846D-01 + MO Center= 1.1D-01, 1.5D+00, 8.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.941525 4 H s 32 1.887287 2 H s + 102 -1.091925 6 Li s 73 1.025917 5 Li s + 10 -1.008349 1 Li s 131 1.010709 7 Li s + 65 -0.973362 5 Li s 14 -0.944426 1 Li s + 53 -0.931138 4 H s 123 -0.935176 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.515824D-01 + MO Center= -1.7D-02, -4.4D-01, 6.7D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.790779 2 H s 52 -2.617047 4 H s + 123 -2.108023 7 Li s 65 2.004352 5 Li s + 87 -1.076496 5 Li dyz 142 1.081587 7 Li dxy + 125 0.951940 7 Li py 67 -0.938608 5 Li py + 33 -0.880336 2 H s 53 0.816723 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.575436D-01 + MO Center= 6.8D-02, 5.1D-01, 1.3D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.421875 4 H s 32 2.300032 2 H s + 65 -1.504275 5 Li s 123 -1.416871 7 Li s + 102 1.062739 6 Li s 95 1.011365 6 Li px + 97 0.991481 6 Li pz 48 0.770984 3 H py + 94 -0.710788 6 Li s 155 -0.686370 8 H py + + Vector 111 Occ=0.000000D+00 E= 8.958151D-01 + MO Center= 4.1D-02, -6.2D-01, 4.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.734787 7 Li s 65 1.700430 5 Li s + 94 -1.033045 6 Li s 53 -0.956130 4 H s + 33 -0.949644 2 H s 115 0.654401 6 Li dyy + 87 -0.641221 5 Li dyz 142 -0.642236 7 Li dxy + 59 0.631287 4 H pz 37 0.623420 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.125230D+00 + MO Center= -2.1D-01, 3.3D-01, -1.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.783835 7 Li dyz 78 0.776789 5 Li dxy + 136 -0.747106 7 Li dxy 81 0.714364 5 Li dyz + 140 0.488718 7 Li dzz 77 -0.486198 5 Li dxx + 142 0.429001 7 Li dxy 87 -0.409541 5 Li dyz + 84 -0.356662 5 Li dxy 145 0.354971 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.137686D+00 + MO Center= -1.5D-01, 3.3D-01, -2.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.922405 5 Li dxy 139 0.885875 7 Li dyz + 98 -0.761734 6 Li s 81 0.719969 5 Li dyz + 136 0.720654 7 Li dxy 148 -0.561667 8 H s + 41 0.539919 3 H s 84 -0.478824 5 Li dxy + 145 -0.454225 7 Li dyz 33 0.449759 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.148509D+00 + MO Center= -3.5D-01, 1.1D-01, -1.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.302766 7 Li s 65 1.276357 5 Li s + 139 0.916503 7 Li dyz 145 -0.918825 7 Li dyz + 84 0.890313 5 Li dxy 78 -0.877082 5 Li dxy + 140 0.751745 7 Li dzz 9 0.731497 1 Li pz + 7 -0.717275 1 Li px 77 -0.713052 5 Li dxx + + Vector 115 Occ=0.000000D+00 E= 1.158035D+00 + MO Center= -3.5D-01, 2.4D-01, 1.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.334785 5 Li s 123 -1.341084 7 Li s + 137 -1.213313 7 Li dxz 33 1.062326 2 H s + 79 1.038356 5 Li dxz 53 -1.019832 4 H s + 73 -0.776669 5 Li s 127 -0.778283 7 Li s + 131 0.757331 7 Li s 143 0.717413 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.159242D+00 + MO Center= 6.5D-02, 1.7D-01, -4.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.178925 5 Li dxz 137 0.994839 7 Li dxz + 10 -0.942557 1 Li s 98 0.690427 6 Li s + 85 -0.662568 5 Li dxz 143 -0.558937 7 Li dxz + 69 0.553625 5 Li s 81 -0.492151 5 Li dyz + 136 -0.470846 7 Li dxy 127 0.450587 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.164997D+00 + MO Center= -2.6D-01, 5.8D-02, -4.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.396174 1 Li s 65 -1.224024 5 Li s + 123 -1.142443 7 Li s 102 -0.923988 6 Li s + 77 0.806238 5 Li dxx 78 0.790069 5 Li dxy + 140 0.772139 7 Li dzz 84 -0.736211 5 Li dxy + 139 0.730805 7 Li dyz 88 0.715859 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.178546D+00 + MO Center= -2.7D-01, 2.9D-02, -1.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.873811 7 Li s 69 0.855902 5 Li s + 135 0.704856 7 Li dxx 82 -0.685594 5 Li dzz + 137 -0.683679 7 Li dxz 123 -0.678837 7 Li s + 65 0.675358 5 Li s 79 0.667058 5 Li dxz + 144 0.596431 7 Li dyy 131 0.592170 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.187452D+00 + MO Center= -1.6D-03, -5.4D-01, -8.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.689991 2 H s 53 1.677723 4 H s + 14 1.427071 1 Li s 98 -1.376692 6 Li s + 10 -1.185967 1 Li s 73 -1.145085 5 Li s + 123 -1.121216 7 Li s 131 -1.091362 7 Li s + 65 -1.056557 5 Li s 102 0.968620 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.203415D+00 + MO Center= 1.5D-01, -1.1D+00, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.180856 6 Li s 6 -1.838837 1 Li s + 98 1.774396 6 Li s 115 -1.307866 6 Li dyy + 27 1.005447 1 Li dyy 111 -0.907447 6 Li dzz + 53 -0.821586 4 H s 20 0.813312 1 Li dxz + 131 0.815602 7 Li s 26 -0.777949 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.203993D+00 + MO Center= 2.1D-01, -7.8D-01, 4.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.543007 2 H s 53 -1.332599 4 H s + 73 -1.207019 5 Li s 69 1.001083 5 Li s + 131 0.956494 7 Li s 65 0.867420 5 Li s + 127 -0.859434 7 Li s 107 0.830143 6 Li dxy + 123 -0.825052 7 Li s 110 -0.809646 6 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.213766D+00 + MO Center= -5.7D-01, -1.3D+00, -5.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.029078 1 Li dyz 19 0.999169 1 Li dxy + 28 0.841499 1 Li dyz 25 -0.818135 1 Li dxy + 33 0.673966 2 H s 53 -0.660234 4 H s + 110 0.650337 6 Li dyz 107 -0.645891 6 Li dxy + 123 -0.642521 7 Li s 65 0.606858 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.216271D+00 + MO Center= 9.0D-02, -1.3D+00, 6.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.848060 1 Li s 98 -1.820091 6 Li s + 10 1.221917 1 Li s 108 1.227955 6 Li dxz + 114 -1.172660 6 Li dxz 102 1.154188 6 Li s + 26 1.107854 1 Li dxz 20 -0.966512 1 Li dxz + 97 0.863819 6 Li pz 95 0.857528 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.224412D+00 + MO Center= -2.1D-01, -7.2D-01, -2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.789637 5 Li s 127 -1.787278 7 Li s + 65 -1.684771 5 Li s 123 -1.680565 7 Li s + 10 1.661413 1 Li s 6 1.500975 1 Li s + 94 -1.491609 6 Li s 53 0.824026 4 H s + 33 0.813249 2 H s 115 0.810937 6 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.239585D+00 + MO Center= 7.9D-01, -1.3D+00, 7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.450784 6 Li s 107 1.161990 6 Li dxy + 98 1.148722 6 Li s 110 1.149981 6 Li dyz + 112 -1.029885 6 Li dxx 117 -1.029817 6 Li dzz + 115 -0.873647 6 Li dyy 69 -0.751709 5 Li s + 127 -0.749156 7 Li s 113 -0.743502 6 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.252966D+00 + MO Center= -7.1D-01, -9.5D-01, -7.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.789943 7 Li s 65 1.742354 5 Li s + 94 1.418924 6 Li s 32 0.981382 2 H s + 52 0.965259 4 H s 6 0.922498 1 Li s + 19 -0.875362 1 Li dxy 22 -0.879535 1 Li dyz + 10 0.852263 1 Li s 144 -0.798338 7 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.272326D+00 + MO Center= 4.7D-01, -8.7D-01, 4.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.394642 5 Li s 123 -2.359055 7 Li s + 83 -0.999225 5 Li dxx 146 0.989013 7 Li dzz + 86 -0.928956 5 Li dyy 88 -0.912632 5 Li dzz + 110 0.915920 6 Li dyz 144 0.915562 7 Li dyy + 107 -0.902596 6 Li dxy 141 0.899829 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.313399D+00 + MO Center= -4.3D-01, -1.0D+00, -2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.545701 7 Li s 65 1.488347 5 Li s + 10 -1.376120 1 Li s 20 1.266131 1 Li dxz + 14 1.050679 1 Li s 41 0.980422 3 H s + 127 0.922189 7 Li s 26 -0.902513 1 Li dxz + 144 -0.879345 7 Li dyy 98 -0.870079 6 Li s + + Vector 129 Occ=0.000000D+00 E= 1.313746D+00 + MO Center= -8.1D-01, -1.2D+00, -9.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.381166 5 Li s 123 -1.323490 7 Li s + 22 0.906133 1 Li dyz 86 -0.863827 5 Li dyy + 28 -0.831806 1 Li dyz 83 -0.815874 5 Li dxx + 23 0.768723 1 Li dzz 88 -0.761322 5 Li dzz + 18 -0.693545 1 Li dxx 53 -0.690975 4 H s + + Vector 130 Occ=0.000000D+00 E= 1.323793D+00 + MO Center= 1.3D-01, 2.3D+00, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.946987 8 H s 41 5.899983 3 H s + 47 2.704528 3 H px 154 2.686850 8 H px + 49 2.671248 3 H pz 156 2.653774 8 H pz + 6 -2.186787 1 Li s 14 1.492330 1 Li s + 102 -1.401696 6 Li s 42 1.369667 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.368316D+00 + MO Center= -4.1D-02, -6.3D-01, 3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.485877 7 Li s 65 2.249401 5 Li s + 6 1.564930 1 Li s 146 -1.112307 7 Li dzz + 141 -1.088714 7 Li dxx 83 -0.996604 5 Li dxx + 88 -0.990651 5 Li dzz 138 -0.879127 7 Li dyy + 144 -0.798057 7 Li dyy 80 -0.765118 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.373138D+00 + MO Center= 5.9D-01, -9.4D-01, 2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.304730 5 Li s 123 -0.854916 7 Li s + 111 0.777054 6 Li dzz 106 -0.684636 6 Li dxx + 80 -0.652534 5 Li dyy 83 -0.623030 5 Li dxx + 81 0.609681 5 Li dyz 88 -0.589568 5 Li dzz + 59 -0.522297 4 H pz 86 -0.506302 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.493772D+00 + MO Center= -4.0D-01, -2.1D-01, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.271726 5 Li s 123 13.182161 7 Li s + 6 11.973207 1 Li s 83 -4.391626 5 Li dxx + 88 -4.411203 5 Li dzz 86 -4.384959 5 Li dyy + 141 -4.377118 7 Li dxx 144 -4.352848 7 Li dyy + 146 -4.367454 7 Li dzz 24 -3.861935 1 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.519011D+00 + MO Center= -2.0D-01, 4.4D-01, -1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.461805 7 Li s 65 16.330750 5 Li s + 144 5.402293 7 Li dyy 86 -5.361464 5 Li dyy + 141 5.366720 7 Li dxx 146 5.380872 7 Li dzz + 83 -5.330616 5 Li dxx 88 -5.325135 5 Li dzz + 119 2.815388 7 Li s 61 -2.792821 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.567824D+00 + MO Center= -8.9D-01, -9.0D-01, -9.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.921994 1 Li s 65 -9.370318 5 Li s + 123 -9.231113 7 Li s 24 -6.968379 1 Li dxx + 29 -6.968566 1 Li dzz 27 -6.822829 1 Li dyy + 94 4.452852 6 Li s 2 -3.469513 1 Li s + 21 -3.368493 1 Li dyy 83 3.373145 5 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.610006D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 23.056927 6 Li s 112 -7.871315 6 Li dxx + 117 -7.863255 6 Li dzz 115 -7.465608 6 Li dyy + 6 -5.155928 1 Li s 109 -4.043827 6 Li dyy + 90 -4.001575 6 Li s 106 -3.730679 6 Li dxx + 111 -3.730963 6 Li dzz 24 1.923851 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.254456D+00 + MO Center= 2.5D-01, 2.7D+00, 2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.955383 1 Li s 148 2.082059 8 H s + 73 -1.861764 5 Li s 131 -1.862317 7 Li s + 149 -1.455060 8 H s 147 -1.275122 8 H s + 42 -0.987067 3 H s 40 -0.954413 3 H s + 41 0.942304 3 H s 123 0.841969 7 Li s + + Vector 138 Occ=0.000000D+00 E= 2.316096D+00 + MO Center= 8.0D-02, 2.7D+00, 9.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.904876 3 H s 102 3.453019 6 Li s + 148 -3.457202 8 H s 14 -2.573867 1 Li s + 42 -2.294756 3 H s 149 1.914392 8 H s + 43 1.772813 3 H s 150 -1.512823 8 H s + 40 -1.262003 3 H s 147 0.942683 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.391173D+00 + MO Center= 1.7D-01, -1.2D+00, -6.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.253803 4 H s 32 2.982391 2 H s + 51 2.095619 4 H s 31 -1.899671 2 H s + 53 1.448481 4 H s 33 -1.242530 2 H s + 50 -1.220175 4 H s 30 1.104683 2 H s + 67 -0.497769 5 Li py 97 -0.491740 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.393864D+00 + MO Center= -6.5D-02, -1.2D+00, 1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.936202 2 H s 52 2.625207 4 H s + 33 -2.110586 2 H s 31 -2.089873 2 H s + 53 -1.978325 4 H s 51 -1.891402 4 H s + 30 1.226782 2 H s 50 1.111754 4 H s + 6 1.040498 1 Li s 98 0.860024 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.193858D+00 + MO Center= 1.6D-01, 2.7D+00, 1.7D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.637946 3 H s 148 0.640468 8 H s + 44 0.531002 3 H px 46 0.524586 3 H pz + 14 0.521764 1 Li s 151 -0.514368 8 H px + 153 -0.507858 8 H pz 42 -0.484685 3 H s + 73 -0.450997 5 Li s 131 -0.450653 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.511233D+00 + MO Center= 2.0D-01, 2.7D+00, 2.1D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.995274 5 Li s 123 -0.981151 7 Li s + 153 0.637742 8 H pz 151 -0.629247 8 H px + 46 0.571164 3 H pz 44 -0.564157 3 H px + 156 -0.343661 8 H pz 88 -0.338846 5 Li dzz + 154 0.339292 8 H px 141 0.331085 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.561382D+00 + MO Center= 2.1D-01, 2.6D+00, 2.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.589333 7 Li s 65 1.578880 5 Li s + 152 0.920039 8 H py 6 -0.911538 1 Li s + 45 0.770313 3 H py 88 -0.657530 5 Li dzz + 141 -0.655420 7 Li dxx 146 -0.648537 7 Li dzz + 83 -0.640165 5 Li dxx 144 -0.567424 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.762863D+00 + MO Center= 4.5D-02, -1.1D+00, 4.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.256034 2 H s 52 -1.250916 4 H s + 35 -0.689308 2 H py 55 0.682077 4 H py + 123 -0.516562 7 Li s 65 0.511301 5 Li s + 38 0.494875 2 H py 58 -0.489749 4 H py + 56 0.459818 4 H pz 34 -0.454554 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.788453D+00 + MO Center= 6.6D-02, -2.7D-01, 4.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.149393 6 Li s 32 -0.815684 2 H s + 52 -0.818960 4 H s 10 0.701965 1 Li s + 102 -0.638804 6 Li s 55 0.591307 4 H py + 35 0.585900 2 H py 14 0.516476 1 Li s + 45 -0.518663 3 H py 123 0.507739 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.795395D+00 + MO Center= 1.4D-01, 2.6D+00, 1.5D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.669769 3 H pz 44 0.662587 3 H px + 153 0.607975 8 H pz 151 -0.601316 8 H px + 49 0.491961 3 H pz 47 -0.486490 3 H px + 156 -0.455731 8 H pz 154 0.451011 8 H px + 52 0.161893 4 H s 32 -0.153801 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.812586D+00 + MO Center= 1.2D-01, 1.8D+00, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.832451 3 H py 65 0.760706 5 Li s + 123 0.754101 7 Li s 152 -0.751372 8 H py + 48 -0.632396 3 H py 155 0.572212 8 H py + 102 -0.542839 6 Li s 52 -0.497891 4 H s + 32 -0.494400 2 H s 95 -0.418623 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.833009D+00 + MO Center= 2.4D-02, -1.2D+00, 9.4D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.261308 1 Li s 6 1.207330 1 Li s + 123 0.892007 7 Li s 65 0.885359 5 Li s + 102 0.811698 6 Li s 32 -0.769160 2 H s + 52 -0.767011 4 H s 54 -0.725612 4 H px + 36 -0.701030 2 H pz 7 0.621325 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.839550D+00 + MO Center= 2.2D-02, -1.2D+00, 5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.845659 2 H pz 54 -0.831800 4 H px + 39 -0.632883 2 H pz 57 0.621978 4 H px + 9 -0.441852 1 Li pz 7 0.420229 1 Li px + 29 -0.278381 1 Li dzz 24 0.274129 1 Li dxx + 55 -0.252265 4 H py 35 0.248230 2 H py + + Vector 150 Occ=0.000000D+00 E= 3.923644D+00 + MO Center= 3.9D-02, -1.2D+00, 4.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.752925 2 H px 56 -0.746962 4 H pz + 37 -0.629634 2 H px 59 0.624602 4 H pz + 55 0.540800 4 H py 35 -0.537973 2 H py + 65 0.503758 5 Li s 123 -0.490197 7 Li s + 38 0.467609 2 H py 58 -0.469269 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.966586D+00 + MO Center= 8.9D-02, -1.2D+00, 6.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.228233 6 Li s 56 0.688379 4 H pz + 34 0.671251 2 H px 6 0.644076 1 Li s + 59 -0.611827 4 H pz 37 -0.597150 2 H px + 36 -0.495695 2 H pz 54 -0.479820 4 H px + 39 0.440164 2 H pz 57 0.426056 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.322277D+00 + MO Center= -8.7D-01, 1.8D-01, 7.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.778248 7 Li s 65 2.162111 5 Li s + 94 1.514702 6 Li s 118 -1.332151 7 Li s + 119 1.050691 7 Li s 141 -0.978282 7 Li dxx + 144 -0.980654 7 Li dyy 146 -0.963010 7 Li dzz + 138 -0.862940 7 Li dyy 135 -0.853724 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.323149D+00 + MO Center= 6.3D-01, 3.6D-01, -9.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.039821 5 Li s 123 -2.607593 7 Li s + 60 -1.371506 5 Li s 61 1.061033 5 Li s + 86 -1.065954 5 Li dyy 88 -1.065572 5 Li dzz + 83 -1.056646 5 Li dxx 80 -0.919927 5 Li dyy + 82 -0.900668 5 Li dzz 77 -0.887795 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.354837D+00 + MO Center= -4.9D-01, -1.4D+00, -5.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.889022 1 Li s 94 -2.718326 6 Li s + 1 -1.318697 1 Li s 2 1.022795 1 Li s + 27 -1.010949 1 Li dyy 24 -0.994533 1 Li dxx + 29 -0.995511 1 Li dzz 14 0.883604 1 Li s + 18 -0.869698 1 Li dxx 23 -0.869941 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397633D+00 + MO Center= 3.1D-01, -1.4D+00, 3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.564495 6 Li s 6 2.461380 1 Li s + 89 -1.255215 6 Li s 90 0.992456 6 Li s + 112 -0.975028 6 Li dxx 117 -0.975164 6 Li dzz + 115 -0.927666 6 Li dyy 1 -0.906908 1 Li s + 106 -0.841883 6 Li dxx 111 -0.841855 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.691908D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.548756 3 H s 148 -1.549077 8 H s + 102 -1.005461 6 Li s 14 0.976912 1 Li s + 47 0.950112 3 H px 154 0.949666 8 H px + 49 0.938088 3 H pz 156 0.937707 8 H pz + 44 -0.824817 3 H px 151 -0.827370 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783485D+00 + Vector 1 Occ=1.000000D+00 E=-1.783500D+00 MO Center= -2.1D+00, 3.7D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.586928 7 Li s 119 0.437487 7 Li s + 123 0.078266 7 Li s 144 -0.032569 7 Li dyy + 146 -0.032696 7 Li dzz 141 -0.032280 7 Li dxx + 73 0.032054 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782985D+00 + Vector 2 Occ=1.000000D+00 E=-1.782999D+00 MO Center= 1.7D+00, 3.9D-01, -2.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586926 5 Li s 61 0.437478 5 Li s + 60 0.586927 5 Li s 61 0.437478 5 Li s + 65 0.078358 5 Li s 83 -0.032697 5 Li dxx + 86 -0.032619 5 Li dyy 88 -0.032333 5 Li dzz + 131 0.032106 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.767625D+00 + Vector 3 Occ=1.000000D+00 E=-1.767613D+00 MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587067 6 Li s 90 0.435229 6 Li s + 89 0.587067 6 Li s 90 0.435233 6 Li s + 94 0.096789 6 Li s 112 -0.039976 6 Li dxx + 117 -0.039955 6 Li dzz 115 -0.038490 6 Li dyy + 102 -0.034215 6 Li s 98 0.026717 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758842D+00 + Vector 4 Occ=1.000000D+00 E=-1.758834D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587253 1 Li s 2 0.434200 1 Li s + 1 0.587252 1 Li s 2 0.434203 1 Li s + 6 0.101507 1 Li s 24 -0.043553 1 Li dxx + 29 -0.043532 1 Li dzz 27 -0.041832 1 Li dyy + 10 0.029803 1 Li s 14 -0.028913 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.892740D-01 + Vector 5 Occ=1.000000D+00 E=-3.893054D-01 MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247261 3 H s 148 0.243158 8 H s - 149 0.207183 8 H s 42 0.187011 3 H s - 40 0.180780 3 H s 147 0.180535 8 H s + 41 0.247261 3 H s 148 0.243153 8 H s + 149 0.207152 8 H s 42 0.186987 3 H s + 40 0.180798 3 H s 147 0.180553 8 H s + 14 -0.114626 1 Li s 73 0.087367 5 Li s + 131 0.087222 7 Li s 102 -0.053095 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.849124D-01 + Vector 6 Occ=1.000000D+00 E=-2.848942D-01 MO Center= 4.6D-02, -1.1D+00, 5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.273988 2 H s 52 0.271700 4 H s - 94 0.194691 6 Li s 6 0.174185 1 Li s - 31 0.170718 2 H s 51 0.169337 4 H s + 32 0.274030 2 H s 52 0.271736 4 H s + 94 0.194656 6 Li s 6 0.174186 1 Li s + 31 0.170717 2 H s 51 0.169334 4 H s + 33 -0.130596 2 H s 53 -0.130388 4 H s + 123 0.130681 7 Li s 65 0.129466 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.523199D-01 + Vector 7 Occ=1.000000D+00 E=-2.522693D-01 MO Center= 7.2D-02, -1.1D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.305809 4 H s 32 0.304008 2 H s - 51 -0.193360 4 H s 31 0.192217 2 H s - 65 -0.159716 5 Li s 123 0.159356 7 Li s + 52 -0.305868 4 H s 32 0.304063 2 H s + 51 -0.193350 4 H s 31 0.192205 2 H s + 65 -0.159720 5 Li s 123 0.159361 7 Li s + 50 -0.126485 4 H s 30 0.125702 2 H s + 61 0.060944 5 Li s 119 -0.060774 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.577458D-01 + Vector 8 Occ=0.000000D+00 E=-1.577319D-01 MO Center= -8.0D-01, 1.0D+00, 8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.490839 7 Li s 123 0.414202 7 Li s - 69 0.320437 5 Li s 65 0.296508 5 Li s + 127 0.490640 7 Li s 123 0.414235 7 Li s + 69 0.320072 5 Li s 65 0.296383 5 Li s + 33 -0.137624 2 H s 125 0.135610 7 Li py + 124 -0.134652 7 Li px 126 0.126444 7 Li pz + 119 -0.118008 7 Li s 10 0.113614 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.565760D-01 - MO Center= 6.9D-01, 1.2D+00, -9.1D-01, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.565597D-01 + MO Center= 7.0D-01, 1.2D+00, -9.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.573772 5 Li s 127 -0.436740 7 Li s - 65 0.405719 5 Li s 73 0.320157 5 Li s - 131 -0.313264 7 Li s 123 -0.286272 7 Li s - 67 0.162907 5 Li py + 69 0.573644 5 Li s 127 -0.436533 7 Li s + 65 0.405790 5 Li s 73 0.322143 5 Li s + 131 -0.314706 7 Li s 123 -0.286209 7 Li s + 67 0.162887 5 Li py 68 -0.148507 5 Li pz + 53 -0.137268 4 H s 125 -0.123986 7 Li py - Vector 10 Occ=0.000000D+00 E=-1.455929D-01 + Vector 10 Occ=0.000000D+00 E=-1.455945D-01 MO Center= 1.2D+00, -1.1D+00, 1.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.745014 6 Li s 102 0.595786 6 Li s - 14 -0.342724 1 Li s 94 0.300365 6 Li s - 43 -0.246067 3 H s 150 0.224636 8 H s - 33 -0.208437 2 H s 53 -0.206294 4 H s - 6 -0.199284 1 Li s + 98 0.744554 6 Li s 102 0.598741 6 Li s + 14 -0.343646 1 Li s 94 0.300522 6 Li s + 43 -0.245988 3 H s 150 0.224541 8 H s + 33 -0.208454 2 H s 53 -0.206300 4 H s + 6 -0.199012 1 Li s 95 0.120589 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.317904D-01 - MO Center= -8.1D-01, -2.4D+00, -8.0D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.317883D-01 + MO Center= -8.1D-01, -2.4D+00, -8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.588796 1 Li s 10 0.501160 1 Li s - 98 0.388725 6 Li s 33 -0.368077 2 H s - 53 -0.365134 4 H s 6 0.294561 1 Li s - 73 -0.224993 5 Li s 131 -0.221035 7 Li s - 12 -0.176410 1 Li py + 14 0.591886 1 Li s 10 0.500480 1 Li s + 98 0.387703 6 Li s 33 -0.368004 2 H s + 53 -0.365055 4 H s 6 0.294877 1 Li s + 73 -0.227949 5 Li s 131 -0.223977 7 Li s + 12 -0.176879 1 Li py 7 -0.143897 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.089352D-01 + Vector 12 Occ=0.000000D+00 E=-1.089192D-01 MO Center= 4.3D-01, -8.4D-01, 4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.807083 6 Li s 14 -0.712693 1 Li s - 43 -0.705906 3 H s 150 0.600562 8 H s - 100 0.565704 6 Li py 10 0.389384 1 Li s - 104 0.180202 6 Li py 33 -0.169778 2 H s - 6 0.156088 1 Li s 53 -0.155299 4 H s + 102 0.805420 6 Li s 14 -0.715089 1 Li s + 43 -0.707528 3 H s 150 0.602530 8 H s + 100 0.567567 6 Li py 10 0.391340 1 Li s + 104 0.176920 6 Li py 33 -0.168733 2 H s + 6 0.155953 1 Li s 53 -0.154184 4 H s - Vector 13 Occ=0.000000D+00 E=-1.070185D-01 - MO Center= 1.1D-01, -4.0D-02, 2.1D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.070028D-01 + MO Center= 1.1D-01, -4.1D-02, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.552083 5 Li s 131 -0.538263 7 Li s - 33 0.482074 2 H s 53 -0.464793 4 H s - 128 -0.440229 7 Li px 72 0.425425 5 Li pz - 127 -0.321654 7 Li s 69 0.306561 5 Li s - 99 0.219813 6 Li px 101 -0.214615 6 Li pz + 73 0.552367 5 Li s 131 -0.538431 7 Li s + 33 0.482678 2 H s 53 -0.465187 4 H s + 128 -0.440361 7 Li px 72 0.425491 5 Li pz + 127 -0.321579 7 Li s 69 0.306321 5 Li s + 99 0.220283 6 Li px 101 -0.214979 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.051457D-01 - MO Center= -9.4D-02, 1.6D-01, -1.8D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.051318D-01 + MO Center= -9.5D-02, 1.6D-01, -1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.075062 8 H s 43 1.036338 3 H s - 102 -0.811653 6 Li s 10 -0.651683 1 Li s - 98 0.585385 6 Li s 53 0.371597 4 H s - 33 0.335064 2 H s 70 -0.274192 5 Li px - 130 -0.262957 7 Li pz 131 0.227813 7 Li s + 150 -1.074468 8 H s 43 1.035689 3 H s + 102 -0.811588 6 Li s 10 -0.651621 1 Li s + 98 0.584356 6 Li s 53 0.372942 4 H s + 33 0.336208 2 H s 70 -0.274720 5 Li px + 130 -0.263428 7 Li pz 131 0.228268 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.635762D-02 + Vector 15 Occ=0.000000D+00 E=-9.633921D-02 MO Center= 5.0D-02, -7.7D-01, 1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.517862 2 H s 53 -0.508643 4 H s - 129 0.507559 7 Li py 71 -0.489693 5 Li py - 131 -0.356032 7 Li s 73 0.354143 5 Li s - 101 -0.313967 6 Li pz 72 -0.308186 5 Li pz - 99 0.306019 6 Li px 128 0.305588 7 Li px + 33 0.519903 2 H s 53 -0.510666 4 H s + 129 0.508586 7 Li py 71 -0.490630 5 Li py + 73 0.377191 5 Li s 131 -0.378980 7 Li s + 101 -0.314870 6 Li pz 72 -0.308631 5 Li pz + 99 0.306894 6 Li px 128 0.306099 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.128329D-02 - MO Center= 8.9D-02, 6.4D-01, 8.5D-03, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.126039D-02 + MO Center= 8.9D-02, 6.3D-01, 7.8D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.338198 1 Li s 150 -0.608054 8 H s - 131 -0.597739 7 Li s 73 -0.585263 5 Li s - 71 -0.532081 5 Li py 129 -0.523272 7 Li py - 127 0.409696 7 Li s 100 0.400002 6 Li py - 102 -0.399868 6 Li s 69 0.394046 5 Li s + 14 1.317936 1 Li s 150 -0.609940 8 H s + 131 -0.589670 7 Li s 73 -0.576116 5 Li s + 71 -0.534069 5 Li py 129 -0.525190 7 Li py + 127 0.408905 7 Li s 100 0.400800 6 Li py + 102 -0.395460 6 Li s 69 0.393148 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.785446D-02 - MO Center= 4.1D-01, 1.9D+00, 4.3D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.777227D-02 + MO Center= 4.0D-01, 1.9D+00, 4.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.273141 1 Li s 131 -3.592651 7 Li s - 73 -3.547406 5 Li s 10 0.792177 1 Li s - 134 0.680871 7 Li pz 16 0.671723 1 Li py - 74 0.662854 5 Li px 15 0.598375 1 Li px - 17 0.596371 1 Li pz 150 -0.582282 8 H s + 14 6.261429 1 Li s 131 -3.566866 7 Li s + 73 -3.520660 5 Li s 10 0.788818 1 Li s + 134 0.678708 7 Li pz 16 0.664818 1 Li py + 74 0.660496 5 Li px 15 0.597460 1 Li px + 17 0.595567 1 Li pz 150 -0.591211 8 H s - Vector 18 Occ=0.000000D+00 E=-7.164888D-02 - MO Center= 1.6D-01, -8.3D-01, 1.5D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.160476D-02 + MO Center= 1.6D-01, -8.2D-01, 1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.571655 5 Li s 131 -1.521419 7 Li s - 33 0.747787 2 H s 53 -0.739679 4 H s - 99 0.628700 6 Li px 101 -0.629695 6 Li pz - 130 0.515462 7 Li pz 70 -0.496960 5 Li px - 76 0.495983 5 Li pz 134 0.480230 7 Li pz + 73 1.631052 5 Li s 131 -1.579657 7 Li s + 33 0.757059 2 H s 53 -0.748659 4 H s + 99 0.633680 6 Li px 101 -0.634665 6 Li pz + 130 0.516203 7 Li pz 70 -0.497668 5 Li px + 76 0.499301 5 Li pz 134 0.482709 7 Li pz - Vector 19 Occ=0.000000D+00 E=-6.962032D-02 - MO Center= 2.7D-01, 7.0D-01, 2.7D-01, r^2= 2.7D+01 + Vector 19 Occ=0.000000D+00 E=-6.956866D-02 + MO Center= 2.6D-01, 7.3D-01, 2.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.621458 6 Li s 14 -2.815212 1 Li s - 150 2.615003 8 H s 43 -2.246418 3 H s - 98 1.389683 6 Li s 131 -1.110531 7 Li s - 73 -1.084462 5 Li s 104 0.918131 6 Li py - 128 -0.834171 7 Li px 72 -0.813735 5 Li pz + 102 4.583242 6 Li s 14 -2.793409 1 Li s + 150 2.628153 8 H s 43 -2.263480 3 H s + 98 1.397521 6 Li s 131 -1.100481 7 Li s + 73 -1.073678 5 Li s 104 0.896125 6 Li py + 128 -0.834132 7 Li px 72 -0.813592 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.456010D-02 - MO Center= 6.5D-01, -2.2D+00, 6.3D-01, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.438516D-02 + MO Center= 6.4D-01, -2.1D+00, 6.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.553417 6 Li s 73 -2.795455 5 Li s - 131 -2.784623 7 Li s 43 -1.322931 3 H s - 33 -1.300860 2 H s 53 -1.299045 4 H s - 103 -1.050345 6 Li px 105 -1.035208 6 Li pz - 14 -1.004372 1 Li s 10 -0.790461 1 Li s + 102 7.816221 6 Li s 73 -2.965097 5 Li s + 131 -2.954751 7 Li s 43 -1.339407 3 H s + 33 -1.318045 2 H s 53 -1.316109 4 H s + 103 -1.096043 6 Li px 105 -1.079612 6 Li pz + 14 -0.936442 1 Li s 10 -0.789297 1 Li s - Vector 21 Occ=0.000000D+00 E=-6.307742D-02 - MO Center= -3.9D-01, -1.5D+00, -3.8D-01, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.290743D-02 + MO Center= -4.4D-01, -1.5D+00, -4.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.947768 6 Li s 14 -1.644156 1 Li s - 73 -1.505844 5 Li s 131 -1.467890 7 Li s - 43 -1.223212 3 H s 150 1.102431 8 H s - 10 1.044058 1 Li s 98 -0.880873 6 Li s - 100 -0.686553 6 Li py 33 0.670469 2 H s + 102 3.928617 6 Li s 14 -2.089925 1 Li s + 73 -1.286255 5 Li s 131 -1.243779 7 Li s + 43 -1.224723 3 H s 150 1.120252 8 H s + 10 1.056004 1 Li s 98 -0.914231 6 Li s + 15 -0.709848 1 Li px 33 0.712312 2 H s - Vector 22 Occ=0.000000D+00 E=-6.107305D-02 - MO Center= 9.3D-01, 3.7D-01, 9.4D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.094133D-02 + MO Center= 9.2D-01, 3.0D-01, 9.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.603789 5 Li s 131 -2.575977 7 Li s - 103 -1.231241 6 Li px 105 1.232903 6 Li pz - 101 1.023360 6 Li pz 99 -1.010454 6 Li px - 76 0.935289 5 Li pz 132 -0.930502 7 Li px - 17 -0.659313 1 Li pz 13 -0.654259 1 Li pz + 73 2.769321 5 Li s 131 -2.743590 7 Li s + 103 -1.236630 6 Li px 105 1.237361 6 Li pz + 101 1.042957 6 Li pz 99 -1.029290 6 Li px + 76 0.968954 5 Li pz 132 -0.964443 7 Li px + 13 -0.667756 1 Li pz 11 0.644532 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.800727D-02 - MO Center= 1.5D+00, -2.6D-01, 1.5D+00, r^2= 3.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.783593D-02 + MO Center= 1.5D+00, -2.4D-01, 1.5D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.003507 1 Li s 73 -3.972974 5 Li s - 131 -3.983808 7 Li s 150 -2.130978 8 H s - 10 2.070403 1 Li s 43 1.774472 3 H s - 102 -1.580341 6 Li s 15 1.458545 1 Li px - 17 1.419979 1 Li pz 100 1.073860 6 Li py + 14 9.460511 1 Li s 73 -3.922451 5 Li s + 131 -3.927372 7 Li s 150 -2.129231 8 H s + 10 2.107339 1 Li s 43 1.765055 3 H s + 15 1.370491 1 Li px 17 1.333552 1 Li pz + 102 -1.158518 6 Li s 100 1.074330 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.455300D-02 - MO Center= -7.8D-01, 8.3D-01, -5.2D-01, r^2= 5.2D+01 + Vector 24 Occ=0.000000D+00 E=-5.423027D-02 + MO Center= -7.5D-01, 8.6D-01, -5.1D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.945609 1 Li pz 15 0.910071 1 Li px - 103 -0.763275 6 Li px 105 0.738452 6 Li pz - 13 -0.723208 1 Li pz 11 0.700490 1 Li px - 128 -0.691495 7 Li px 72 0.677928 5 Li pz - 132 -0.680118 7 Li px 76 0.641209 5 Li pz + 17 -0.969497 1 Li pz 15 0.936930 1 Li px + 13 -0.728008 1 Li pz 11 0.705949 1 Li px + 128 -0.688559 7 Li px 103 -0.681721 6 Li px + 72 0.675359 5 Li pz 105 0.662275 6 Li pz + 73 -0.653419 5 Li s 132 -0.555246 7 Li px - Vector 25 Occ=0.000000D+00 E=-5.239522D-02 - MO Center= -6.8D-01, 1.2D+00, -9.0D-01, r^2= 6.0D+01 + Vector 25 Occ=0.000000D+00 E=-5.187941D-02 + MO Center= -7.2D-01, 1.1D+00, -9.0D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.454643 1 Li s 131 -3.322098 7 Li s - 73 -3.270919 5 Li s 102 2.802694 6 Li s - 98 1.150179 6 Li s 134 1.143915 7 Li pz - 74 1.126514 5 Li px 76 -0.949853 5 Li pz - 132 -0.928298 7 Li px 10 0.885045 1 Li s + 14 4.377278 1 Li s 131 -3.094946 7 Li s + 73 -3.026026 5 Li s 102 2.408454 6 Li s + 98 1.182999 6 Li s 134 1.093625 7 Li pz + 74 1.074500 5 Li px 10 0.933981 1 Li s + 76 -0.889038 5 Li pz 43 -0.873125 3 H s - Vector 26 Occ=0.000000D+00 E=-4.677890D-02 - MO Center= 7.0D-01, -2.9D+00, 6.8D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.611798D-02 + MO Center= 6.0D-01, -2.8D+00, 5.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.814726 6 Li s 73 -4.393046 5 Li s - 131 -4.348872 7 Li s 14 3.995152 1 Li s - 103 -1.534202 6 Li px 105 -1.518328 6 Li pz - 16 1.508042 1 Li py 98 1.511794 6 Li s - 33 -1.470435 2 H s 53 -1.462135 4 H s + 102 3.919603 6 Li s 73 -3.796190 5 Li s + 131 -3.751290 7 Li s 14 3.652975 1 Li s + 98 1.604871 6 Li s 33 -1.502598 2 H s + 53 -1.493735 4 H s 103 -1.404619 6 Li px + 105 -1.392593 6 Li pz 16 1.365403 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.620800D-02 - MO Center= -1.1D+00, -2.6D-01, -1.1D+00, r^2= 6.2D+01 + Vector 27 Occ=0.000000D+00 E=-4.592224D-02 + MO Center= -1.1D+00, -2.5D-01, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.342681 7 Li s 73 1.224896 5 Li s - 132 -0.897005 7 Li px 76 0.866092 5 Li pz - 17 0.676863 1 Li pz 15 -0.664175 1 Li px - 105 -0.364882 6 Li pz 103 0.344596 6 Li px - 68 -0.207817 5 Li pz 124 0.207142 7 Li px + 131 1.051627 7 Li s 73 -0.939211 5 Li s + 132 0.828452 7 Li px 76 -0.799071 5 Li pz + 17 -0.643732 1 Li pz 15 0.632317 1 Li px + 105 0.400446 6 Li pz 103 -0.378407 6 Li px + 68 0.209242 5 Li pz 124 -0.208584 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.404078D-02 - MO Center= -1.1D+00, -5.2D-01, -1.1D+00, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.349623D-02 + MO Center= -1.0D+00, -5.8D-01, -1.0D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.828744 6 Li s 73 -8.675491 5 Li s - 131 -8.549843 7 Li s 14 3.961685 1 Li s - 104 2.623577 6 Li py 16 2.089075 1 Li py - 103 -1.523280 6 Li px 105 -1.482978 6 Li pz - 76 -1.471831 5 Li pz 98 1.435086 6 Li s + 102 14.045620 6 Li s 73 -9.005286 5 Li s + 131 -8.889387 7 Li s 14 4.413543 1 Li s + 104 2.657931 6 Li py 16 2.175644 1 Li py + 98 1.579044 6 Li s 103 -1.580229 6 Li px + 105 -1.539072 6 Li pz 76 -1.510039 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.029397D-02 - MO Center= -1.6D+00, -1.7D+00, -1.4D+00, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.955708D-02 + MO Center= 2.3D-01, -1.7D+00, 4.7D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.438054 6 Li s 73 -4.046866 5 Li s - 131 -3.506392 7 Li s 14 2.145820 1 Li s - 16 1.596300 1 Li py 98 1.533331 6 Li s - 76 -1.312318 5 Li pz 132 -1.168267 7 Li px - 15 0.986881 1 Li px 17 0.934588 1 Li pz + 73 4.295675 5 Li s 131 -3.309206 7 Li s + 76 1.452122 5 Li pz 132 -1.148421 7 Li px + 74 -1.068574 5 Li px 134 1.056849 7 Li pz + 33 1.045818 2 H s 53 -0.923049 4 H s + 133 -0.903780 7 Li py 105 0.815908 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.019716D-02 - MO Center= 4.2D-01, -1.7D+00, 3.6D-01, r^2= 7.5D+01 + Vector 30 Occ=0.000000D+00 E=-3.952459D-02 + MO Center= -1.3D+00, -1.6D+00, -1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.761848 7 Li s 73 4.677651 5 Li s - 132 -1.455690 7 Li px 76 1.395694 5 Li pz - 74 -1.240957 5 Li px 134 1.192398 7 Li pz - 53 -1.048872 4 H s 33 1.014110 2 H s - 103 -0.907007 6 Li px 105 0.888162 6 Li pz + 102 5.761006 6 Li s 131 -4.006851 7 Li s + 73 -3.324425 5 Li s 14 1.591957 1 Li s + 98 1.540006 6 Li s 16 1.502547 1 Li py + 132 -1.357689 7 Li px 76 -1.098279 5 Li pz + 15 0.893756 1 Li px 100 0.894850 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.736826D-02 - MO Center= 2.0D-01, -8.6D-03, 1.2D-01, r^2= 7.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.662017D-02 + MO Center= 2.0D-01, 4.3D-03, 1.3D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.494300 1 Li s 131 -15.965797 7 Li s - 73 -15.610647 5 Li s 102 13.555994 6 Li s - 75 3.267126 5 Li py 133 3.277301 7 Li py - 134 2.551925 7 Li pz 74 2.435924 5 Li px - 132 -2.252383 7 Li px 76 -2.215462 5 Li pz + 14 18.464166 1 Li s 131 -15.592099 7 Li s + 73 -15.254145 5 Li s 102 12.855531 6 Li s + 75 3.216012 5 Li py 133 3.225100 7 Li py + 134 2.528310 7 Li pz 74 2.417310 5 Li px + 132 -2.157724 7 Li px 76 -2.125195 5 Li pz - Vector 32 Occ=0.000000D+00 E=-3.564794D-02 - MO Center= -2.1D-01, -1.5D+00, -2.6D-01, r^2= 4.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.535286D-02 + MO Center= -2.1D-01, -1.5D+00, -2.5D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.558217 5 Li s 131 -18.381458 7 Li s - 15 -4.239370 1 Li px 17 4.244594 1 Li pz - 127 -3.844467 7 Li s 69 3.819843 5 Li s - 75 -3.393322 5 Li py 133 3.330306 7 Li py - 103 -2.716908 6 Li px 105 2.710539 6 Li pz + 73 18.004478 5 Li s 131 -17.813659 7 Li s + 15 -4.074185 1 Li px 17 4.074625 1 Li pz + 127 -3.969621 7 Li s 69 3.946091 5 Li s + 75 -3.225320 5 Li py 133 3.159658 7 Li py + 33 2.649701 2 H s 53 -2.632767 4 H s - Vector 33 Occ=0.000000D+00 E=-2.765368D-02 - MO Center= 1.9D+00, -1.1D+00, 2.0D+00, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.680466D-02 + MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.122273 6 Li s 14 38.123321 1 Li s - 103 6.865620 6 Li px 105 6.737663 6 Li pz - 17 5.688227 1 Li pz 15 5.624752 1 Li px - 104 -2.517074 6 Li py 16 2.424669 1 Li py - 10 -1.996262 1 Li s 134 1.750016 7 Li pz + 102 -38.719748 6 Li s 14 37.610927 1 Li s + 103 6.618198 6 Li px 105 6.489358 6 Li pz + 17 5.371525 1 Li pz 15 5.314275 1 Li px + 104 -2.922273 6 Li py 16 2.781546 1 Li py + 134 1.919229 7 Li pz 10 -1.884768 1 Li s - Vector 34 Occ=0.000000D+00 E=-2.622446D-02 - MO Center= -3.2D-01, -1.0D+00, -3.2D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.532106D-02 + MO Center= -1.8D-01, -1.0D+00, -1.8D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -3.946501 6 Li py 16 3.658907 1 Li py - 14 3.145684 1 Li s 102 -2.921467 6 Li s - 132 2.431924 7 Li px 76 2.360730 5 Li pz - 74 2.029154 5 Li px 134 1.989599 7 Li pz - 15 -1.807064 1 Li px 17 -1.748477 1 Li pz + 104 -3.660420 6 Li py 16 3.457289 1 Li py + 132 2.230893 7 Li px 15 -2.202733 1 Li px + 76 2.165678 5 Li pz 17 -2.149395 1 Li pz + 105 -1.898641 6 Li pz 74 1.879247 5 Li px + 103 -1.853249 6 Li px 134 1.841572 7 Li pz - Vector 35 Occ=0.000000D+00 E=-2.563357D-02 - MO Center= 7.6D-01, 1.9D-01, 7.2D-01, r^2= 8.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.464847D-02 + MO Center= 8.2D-01, -1.7D-01, 7.8D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.840164 5 Li s 131 -9.752100 7 Li s - 74 -4.537300 5 Li px 134 4.498846 7 Li pz - 15 -2.994183 1 Li px 17 2.875944 1 Li pz - 105 -2.445585 6 Li pz 103 2.230781 6 Li px - 53 1.608410 4 H s 33 -1.585112 2 H s + 73 6.991440 5 Li s 131 -6.917181 7 Li s + 74 -4.232294 5 Li px 134 4.181390 7 Li pz + 105 -3.062062 6 Li pz 103 2.873879 6 Li px + 15 -2.693823 1 Li px 17 2.608892 1 Li pz + 101 1.355847 6 Li pz 99 -1.324982 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.328416D-02 - MO Center= -5.0D-01, 1.5D+00, -4.3D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.226169D-02 + MO Center= -3.8D-01, 2.0D+00, -2.8D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.359190 5 Li s 131 -19.243097 7 Li s - 103 -4.853231 6 Li px 105 4.846968 6 Li pz - 76 4.596173 5 Li pz 132 -4.569527 7 Li px - 75 -3.796053 5 Li py 133 3.755828 7 Li py - 33 -2.514143 2 H s 53 2.506273 4 H s + 73 21.611974 5 Li s 131 -21.427410 7 Li s + 76 4.401796 5 Li pz 103 -4.363355 6 Li px + 132 -4.366174 7 Li px 105 4.309286 6 Li pz + 75 -4.208453 5 Li py 133 4.159376 7 Li py + 134 2.721836 7 Li pz 15 -2.691587 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.224816D-02 - MO Center= -6.0D-01, -5.9D-01, -5.9D-01, r^2= 7.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.161070D-02 + MO Center= -7.6D-01, -6.8D-01, -7.6D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.546830 5 Li s 131 -6.241619 7 Li s - 15 -5.510974 1 Li px 17 5.331482 1 Li pz - 127 2.416264 7 Li s 69 -2.294178 5 Li s - 75 -2.141096 5 Li py 133 2.117000 7 Li py - 74 -2.061098 5 Li px 132 2.026645 7 Li px + 15 5.249878 1 Li px 17 -5.070644 1 Li pz + 73 -3.671986 5 Li s 131 3.350150 7 Li s + 132 -2.685069 7 Li px 76 2.669642 5 Li pz + 127 -1.937745 7 Li s 69 1.830557 5 Li s + 105 1.776826 6 Li pz 13 1.762396 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.102808D-02 - MO Center= -1.4D+00, 1.2D-02, -1.5D+00, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.035719D-02 + MO Center= -1.5D+00, 1.5D-01, -1.6D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.569461 1 Li s 102 -19.588723 6 Li s - 131 -6.301834 7 Li s 17 5.723524 1 Li pz - 73 -5.657709 5 Li s 15 5.550280 1 Li px - 10 3.645302 1 Li s 103 3.619328 6 Li px - 69 -3.577782 5 Li s 105 3.589501 6 Li pz + 14 34.058908 1 Li s 102 -20.077387 6 Li s + 131 -7.316560 7 Li s 73 -6.658614 5 Li s + 17 6.073819 1 Li pz 15 5.897703 1 Li px + 103 3.719597 6 Li px 105 3.685102 6 Li pz + 10 3.482141 1 Li s 69 -3.425924 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.863409D-02 - MO Center= 4.6D-02, -1.3D+00, 3.3D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.781466D-02 + MO Center= 1.6D-01, -1.5D+00, 1.4D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.922650 1 Li s 73 -16.684062 5 Li s - 131 -16.685553 7 Li s 98 -6.724910 6 Li s - 16 5.632608 1 Li py 15 3.892267 1 Li px - 17 3.869778 1 Li pz 134 3.751942 7 Li pz - 74 3.707043 5 Li px 33 3.094174 2 H s + 14 31.428268 1 Li s 73 -16.169638 5 Li s + 131 -16.167789 7 Li s 98 -6.916174 6 Li s + 16 5.541015 1 Li py 134 3.685359 7 Li pz + 15 3.633690 1 Li px 74 3.643340 5 Li px + 17 3.615158 1 Li pz 33 2.954701 2 H s - Vector 40 Occ=0.000000D+00 E=-1.321759D-02 - MO Center= -1.8D-01, -1.2D-01, -1.7D-01, r^2= 4.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.297616D-02 + MO Center= -2.1D-01, -9.2D-02, -2.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.009155 6 Li s 14 -25.667186 1 Li s - 10 -8.106809 1 Li s 98 6.235744 6 Li s - 103 -5.590043 6 Li px 105 -5.478457 6 Li pz - 73 -5.010775 5 Li s 131 -4.978089 7 Li s - 15 -3.798420 1 Li px 17 -3.769480 1 Li pz + 102 36.408094 6 Li s 14 -25.137039 1 Li s + 10 -8.168550 1 Li s 98 6.071892 6 Li s + 103 -5.676465 6 Li px 105 -5.560123 6 Li pz + 73 -5.480606 5 Li s 131 -5.465213 7 Li s + 15 -3.758210 1 Li px 17 -3.728151 1 Li pz - Vector 41 Occ=0.000000D+00 E=-8.574599D-03 - MO Center= 1.4D-02, -1.1D+00, 2.6D-02, r^2= 4.9D+01 + Vector 41 Occ=0.000000D+00 E=-8.011225D-03 + MO Center= 1.7D-03, -1.2D+00, 1.6D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.035875 6 Li s 14 10.965861 1 Li s - 103 1.997339 6 Li px 105 1.931429 6 Li pz - 15 1.786037 1 Li px 98 -1.772774 6 Li s - 17 1.739866 1 Li pz 72 1.278922 5 Li pz - 128 1.273377 7 Li px 33 1.255756 2 H s + 102 -10.517293 6 Li s 14 9.696993 1 Li s + 103 1.891179 6 Li px 105 1.827115 6 Li pz + 98 -1.697371 6 Li s 15 1.653387 1 Li px + 17 1.608737 1 Li pz 33 1.348008 2 H s + 53 1.310726 4 H s 72 1.273905 5 Li pz - Vector 42 Occ=0.000000D+00 E=-3.869807D-03 - MO Center= -5.1D-01, 1.5D+00, -4.9D-01, r^2= 4.9D+01 + Vector 42 Occ=0.000000D+00 E=-3.444796D-03 + MO Center= -5.1D-01, 1.4D+00, -5.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.001102 5 Li s 131 -10.014753 7 Li s - 14 9.627710 1 Li s 102 9.640768 6 Li s - 10 4.982970 1 Li s 98 2.706580 6 Li s - 43 2.436781 3 H s 33 -2.316584 2 H s - 53 -2.297765 4 H s 69 -2.184569 5 Li s + 73 -9.957062 5 Li s 131 -9.965836 7 Li s + 14 9.850094 1 Li s 102 9.369724 6 Li s + 10 5.007753 1 Li s 98 2.672048 6 Li s + 43 2.394640 3 H s 33 -2.296172 2 H s + 53 -2.277735 4 H s 69 -2.198407 5 Li s - Vector 43 Occ=0.000000D+00 E= 1.329969D-03 - MO Center= -3.0D-01, -1.0D+00, -3.1D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.579367D-03 + MO Center= -3.2D-01, -1.0D+00, -3.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.070356 5 Li s 131 -8.907302 7 Li s - 15 -2.703570 1 Li px 17 2.710610 1 Li pz - 76 1.428850 5 Li pz 132 -1.402700 7 Li px - 33 -1.385311 2 H s 53 1.375817 4 H s - 74 -1.229371 5 Li px 134 1.214908 7 Li pz + 73 9.121180 5 Li s 131 -8.959682 7 Li s + 15 -2.729010 1 Li px 17 2.740232 1 Li pz + 76 1.428233 5 Li pz 33 -1.403439 2 H s + 132 -1.401830 7 Li px 53 1.393806 4 H s + 74 -1.237520 5 Li px 134 1.223711 7 Li pz - Vector 44 Occ=0.000000D+00 E= 4.083917D-03 + Vector 44 Occ=0.000000D+00 E= 4.275464D-03 MO Center= -3.5D-01, -1.0D+00, -3.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.958685 5 Li s 131 -11.430633 7 Li s - 33 -4.762586 2 H s 53 4.752578 4 H s - 15 -2.121826 1 Li px 17 1.960415 1 Li pz - 103 -1.744099 6 Li px 105 1.722487 6 Li pz - 75 -1.712147 5 Li py 133 1.619790 7 Li py + 73 11.675668 5 Li s 131 -11.165195 7 Li s + 33 -4.747433 2 H s 53 4.734594 4 H s + 15 -2.086809 1 Li px 17 1.930925 1 Li pz + 103 -1.719707 6 Li px 105 1.699408 6 Li pz + 75 -1.673833 5 Li py 133 1.585564 7 Li py - Vector 45 Occ=0.000000D+00 E= 5.679272D-03 - MO Center= -2.8D-01, 8.6D-01, -3.2D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 5.997777D-03 + MO Center= -2.7D-01, 8.6D-01, -3.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.538341 1 Li s 131 -10.387235 7 Li s - 73 -10.188453 5 Li s 127 -3.633146 7 Li s - 69 -3.597764 5 Li s 17 3.102255 1 Li pz - 15 3.075706 1 Li px 16 2.489599 1 Li py - 10 2.201923 1 Li s 134 2.067554 7 Li pz + 14 22.708329 1 Li s 131 -10.492400 7 Li s + 73 -10.352067 5 Li s 127 -3.768880 7 Li s + 69 -3.730978 5 Li s 17 3.127483 1 Li pz + 15 3.110790 1 Li px 16 2.556989 1 Li py + 10 2.287281 1 Li s 134 2.095716 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.004743D-02 - MO Center= 3.2D-02, -4.6D-01, 5.2D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.033532D-02 + MO Center= 5.2D-02, -4.2D-01, 7.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.991272 7 Li s 69 -4.941523 5 Li s - 10 4.771159 1 Li s 98 -3.824000 6 Li s - 14 -2.083432 1 Li s 131 2.075433 7 Li s - 11 2.026757 1 Li px 13 2.001050 1 Li pz - 73 1.770821 5 Li s 53 1.573411 4 H s + 127 -4.855355 7 Li s 69 -4.807253 5 Li s + 10 4.618440 1 Li s 98 -3.927930 6 Li s + 14 -3.040561 1 Li s 131 2.298483 7 Li s + 73 1.997472 5 Li s 11 1.986301 1 Li px + 13 1.960260 1 Li pz 53 1.626065 4 H s - Vector 47 Occ=0.000000D+00 E= 1.422421D-02 - MO Center= -2.1D-01, 7.6D-01, -1.8D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.450345D-02 + MO Center= -2.1D-01, 7.5D-01, -1.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.279091 5 Li s 131 -9.986468 7 Li s - 69 -2.749849 5 Li s 127 2.700226 7 Li s - 134 2.274199 7 Li pz 74 -2.226791 5 Li px - 76 2.167657 5 Li pz 132 -2.045190 7 Li px - 105 1.130362 6 Li pz 103 -1.060306 6 Li px + 73 10.392278 5 Li s 131 -10.104279 7 Li s + 69 -2.740646 5 Li s 127 2.690418 7 Li s + 134 2.301145 7 Li pz 74 -2.254881 5 Li px + 76 2.195832 5 Li pz 132 -2.075368 7 Li px + 105 1.137116 6 Li pz 103 -1.073182 6 Li px - Vector 48 Occ=0.000000D+00 E= 1.648299D-02 - MO Center= 2.7D-01, -1.3D+00, 2.1D-01, r^2= 4.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.683573D-02 + MO Center= 2.7D-01, -1.3D+00, 2.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.685865 6 Li s 131 -8.756406 7 Li s - 73 -8.470567 5 Li s 98 -3.319000 6 Li s - 10 -3.075650 1 Li s 104 2.546977 6 Li py - 132 -2.459358 7 Li px 76 -2.382390 5 Li pz - 14 -2.314231 1 Li s 103 -2.300500 6 Li px + 102 20.659581 6 Li s 131 -8.985173 7 Li s + 73 -8.704235 5 Li s 98 -3.299763 6 Li s + 10 -3.160152 1 Li s 104 2.563637 6 Li py + 132 -2.500485 7 Li px 76 -2.424805 5 Li pz + 103 -2.266188 6 Li px 105 -2.169467 6 Li pz - Vector 49 Occ=0.000000D+00 E= 2.229929D-02 - MO Center= -4.8D-01, -1.8D+00, -4.0D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.254713D-02 + MO Center= -4.9D-01, -1.8D+00, -4.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.178495 6 Li s 131 -13.675348 7 Li s - 73 -12.984159 5 Li s 14 9.258500 1 Li s - 98 -9.098257 6 Li s 33 3.722728 2 H s - 53 3.646903 4 H s 103 -2.771753 6 Li px - 105 -2.621500 6 Li pz 16 2.110391 1 Li py + 102 18.307055 6 Li s 131 -13.660764 7 Li s + 73 -12.967037 5 Li s 14 9.071132 1 Li s + 98 -9.041647 6 Li s 33 3.672438 2 H s + 53 3.597830 4 H s 103 -2.793424 6 Li px + 105 -2.642596 6 Li pz 16 2.080344 1 Li py - Vector 50 Occ=0.000000D+00 E= 2.550031D-02 - MO Center= -8.6D-02, -5.6D-01, -1.9D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.572109D-02 + MO Center= -8.8D-02, -5.6D-01, -1.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.826763 5 Li s 131 -23.569027 7 Li s - 17 4.520340 1 Li pz 15 -4.369473 1 Li px - 75 -4.028005 5 Li py 133 3.947171 7 Li py - 105 3.386340 6 Li pz 134 3.302746 7 Li pz - 74 -3.260582 5 Li px 103 -3.222334 6 Li px + 73 24.055246 5 Li s 131 -23.804264 7 Li s + 17 4.574582 1 Li pz 15 -4.420594 1 Li px + 75 -4.068271 5 Li py 133 3.987700 7 Li py + 105 3.417308 6 Li pz 134 3.338916 7 Li pz + 74 -3.294985 5 Li px 103 -3.252662 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.047332D-02 - MO Center= -4.7D-01, -7.7D-01, -4.9D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.064447D-02 + MO Center= -4.7D-01, -7.8D-01, -4.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.301677 1 Li s 102 -16.167111 6 Li s - 73 -7.291095 5 Li s 131 -6.998927 7 Li s - 10 -6.761576 1 Li s 15 4.418071 1 Li px - 17 4.291448 1 Li pz 53 3.268354 4 H s - 33 3.225929 2 H s 103 2.993359 6 Li px + 14 31.488862 1 Li s 102 -16.245212 6 Li s + 73 -7.349337 5 Li s 131 -7.053153 7 Li s + 10 -6.683775 1 Li s 15 4.431953 1 Li px + 17 4.304481 1 Li pz 53 3.301744 4 H s + 33 3.259399 2 H s 103 3.005729 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.899804D-02 + Vector 52 Occ=0.000000D+00 E= 3.910716D-02 MO Center= 4.8D-01, -5.8D-01, 4.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.200496 6 Li pz 103 2.166791 6 Li px - 101 2.092141 6 Li pz 127 -2.099840 7 Li s - 99 -2.078107 6 Li px 69 1.933052 5 Li s - 128 -1.672457 7 Li px 72 1.585597 5 Li pz - 17 1.377848 1 Li pz 15 -1.370798 1 Li px + 105 -2.239778 6 Li pz 103 2.204607 6 Li px + 127 -2.117633 7 Li s 101 2.095761 6 Li pz + 99 -2.081233 6 Li px 69 1.954441 5 Li s + 128 -1.671602 7 Li px 72 1.586213 5 Li pz + 15 -1.363679 1 Li px 17 1.369214 1 Li pz - Vector 53 Occ=0.000000D+00 E= 4.062233D-02 - MO Center= 3.0D-01, -6.0D-01, 2.6D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.075194D-02 + MO Center= 3.0D-01, -6.1D-01, 2.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.704347 5 Li s 102 5.717789 6 Li s - 127 5.646301 7 Li s 98 -5.363877 6 Li s - 53 -2.982215 4 H s 33 -2.956938 2 H s - 100 -2.922729 6 Li py 131 -2.611332 7 Li s - 73 -2.581765 5 Li s 72 2.564012 5 Li pz + 69 5.707994 5 Li s 102 5.664091 6 Li s + 127 5.650752 7 Li s 98 -5.336341 6 Li s + 53 -2.983088 4 H s 33 -2.958423 2 H s + 100 -2.919291 6 Li py 131 -2.769256 7 Li s + 73 -2.742424 5 Li s 72 2.566127 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.650759D-02 - MO Center= -5.0D-01, -1.3D+00, -4.9D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.656611D-02 + MO Center= -5.0D-01, -1.3D+00, -5.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.513554 1 Li s 10 -8.705906 1 Li s - 73 -7.370714 5 Li s 131 -7.360741 7 Li s - 33 -4.159019 2 H s 53 -4.144404 4 H s - 69 4.093212 5 Li s 127 4.100791 7 Li s - 16 2.915326 1 Li py 98 2.900953 6 Li s + 14 16.674852 1 Li s 10 -8.688972 1 Li s + 73 -7.441043 5 Li s 131 -7.431881 7 Li s + 33 -4.133296 2 H s 53 -4.118684 4 H s + 69 4.048254 5 Li s 127 4.055900 7 Li s + 16 2.943937 1 Li py 98 2.925081 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.185942D-02 - MO Center= -1.5D-01, 7.6D-01, -1.5D-01, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.197566D-02 + MO Center= -1.5D-01, 7.4D-01, -1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.176683 6 Li s 14 24.631997 1 Li s - 43 -4.443476 3 H s 150 4.465037 8 H s - 103 4.239106 6 Li px 15 4.164469 1 Li px - 105 4.173366 6 Li pz 17 4.114708 1 Li pz - 98 3.591565 6 Li s 10 -2.693615 1 Li s + 102 -25.386139 6 Li s 14 24.796789 1 Li s + 43 -4.438926 3 H s 150 4.458858 8 H s + 103 4.280798 6 Li px 15 4.201552 1 Li px + 105 4.214499 6 Li pz 17 4.151482 1 Li pz + 98 3.596592 6 Li s 10 -2.705390 1 Li s - Vector 56 Occ=0.000000D+00 E= 5.905601D-02 + Vector 56 Occ=0.000000D+00 E= 5.910547D-02 MO Center= -8.0D-01, -1.0D+00, -7.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.394384 7 Li s 69 4.044286 5 Li s - 73 -2.966041 5 Li s 131 2.794719 7 Li s - 13 2.452093 1 Li pz 11 -2.375270 1 Li px - 17 -1.958411 1 Li pz 15 1.909089 1 Li px - 130 1.751363 7 Li pz 70 -1.580816 5 Li px + 127 -4.413496 7 Li s 69 4.068409 5 Li s + 73 -3.109793 5 Li s 131 2.940535 7 Li s + 13 2.452586 1 Li pz 11 -2.374388 1 Li px + 17 -1.995679 1 Li pz 15 1.947315 1 Li px + 130 1.754707 7 Li pz 70 -1.585776 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.090326D-02 - MO Center= -6.0D-01, -4.0D-01, -6.3D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.099036D-02 + MO Center= -6.0D-01, -4.1D-01, -6.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.298223 6 Li s 14 -10.389122 1 Li s - 98 5.041114 6 Li s 69 -4.254210 5 Li s - 127 -3.946869 7 Li s 43 3.310720 3 H s - 10 2.830352 1 Li s 12 2.358601 1 Li py - 150 -2.168951 8 H s 99 -1.722698 6 Li px + 102 12.300069 6 Li s 14 -10.433120 1 Li s + 98 5.038509 6 Li s 69 -4.258856 5 Li s + 127 -3.955015 7 Li s 43 3.310437 3 H s + 10 2.832353 1 Li s 12 2.365452 1 Li py + 150 -2.168822 8 H s 99 -1.724895 6 Li px - Vector 58 Occ=0.000000D+00 E= 6.475534D-02 - MO Center= -1.4D-01, -3.5D-01, -1.1D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 6.490054D-02 + MO Center= -1.4D-01, -3.5D-01, -1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.319606 5 Li s 131 -8.208069 7 Li s - 53 4.420728 4 H s 33 -4.387707 2 H s - 127 3.477454 7 Li s 69 -3.417563 5 Li s - 74 -1.767696 5 Li px 134 1.767612 7 Li pz - 76 1.705834 5 Li pz 132 -1.694999 7 Li px + 73 8.388108 5 Li s 131 -8.276061 7 Li s + 53 4.416836 4 H s 33 -4.382433 2 H s + 127 3.460500 7 Li s 69 -3.397390 5 Li s + 74 -1.784172 5 Li px 134 1.784483 7 Li pz + 76 1.727656 5 Li pz 132 -1.716842 7 Li px - Vector 59 Occ=0.000000D+00 E= 6.830989D-02 + Vector 59 Occ=0.000000D+00 E= 6.835007D-02 MO Center= -2.1D-01, -5.4D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.462158 1 Li s 102 -11.312619 6 Li s - 10 9.610898 1 Li s 98 -4.525913 6 Li s - 11 3.034987 1 Li px 13 2.954688 1 Li pz - 33 -2.120640 2 H s 69 -2.021924 5 Li s - 53 -1.928743 4 H s 99 1.910283 6 Li px + 14 13.479745 1 Li s 102 -11.345811 6 Li s + 10 9.616717 1 Li s 98 -4.521891 6 Li s + 11 3.037041 1 Li px 13 2.957296 1 Li pz + 33 -2.115449 2 H s 69 -2.034135 5 Li s + 53 -1.920036 4 H s 99 1.911055 6 Li px - Vector 60 Occ=0.000000D+00 E= 8.067713D-02 - MO Center= 7.0D-02, -6.4D-01, 4.8D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 8.079192D-02 + MO Center= 6.9D-02, -6.4D-01, 4.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.300404 2 H s 53 7.335417 4 H s - 14 7.175747 1 Li s 98 -5.009596 6 Li s - 131 -3.805681 7 Li s 73 -3.748277 5 Li s - 69 -2.900623 5 Li s 127 -2.864339 7 Li s - 71 1.615319 5 Li py 129 1.597570 7 Li py + 33 7.307768 2 H s 53 7.342691 4 H s + 14 7.168574 1 Li s 98 -5.014676 6 Li s + 131 -3.809054 7 Li s 73 -3.750298 5 Li s + 69 -2.904573 5 Li s 127 -2.868382 7 Li s + 71 1.616456 5 Li py 129 1.598763 7 Li py - Vector 61 Occ=0.000000D+00 E= 1.184825D-01 + Vector 61 Occ=0.000000D+00 E= 1.185051D-01 MO Center= -1.1D-01, -2.8D-01, -9.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.478539 6 Li s 14 1.434062 1 Li s - 131 -1.420949 7 Li s 73 -1.403807 5 Li s - 32 -0.876749 2 H s 52 -0.878981 4 H s - 127 -0.863761 7 Li s 69 -0.855474 5 Li s - 6 0.832102 1 Li s 65 0.828034 5 Li s + 102 1.478850 6 Li s 14 1.436839 1 Li s + 131 -1.422575 7 Li s 73 -1.405172 5 Li s + 32 -0.876791 2 H s 52 -0.879020 4 H s + 127 -0.863960 7 Li s 69 -0.855690 5 Li s + 6 0.832970 1 Li s 65 0.828267 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.244432D-01 + Vector 62 Occ=0.000000D+00 E= 1.244589D-01 MO Center= -2.0D-01, -3.1D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.164570 1 Li s 14 1.393458 1 Li s - 43 1.193764 3 H s 98 -1.188182 6 Li s - 150 -1.157458 8 H s 69 -0.600489 5 Li s - 11 0.593951 1 Li px 127 -0.585207 7 Li s - 13 0.576773 1 Li pz 145 0.558290 7 Li dyz + 10 2.161472 1 Li s 14 1.388209 1 Li s + 43 1.194192 3 H s 98 -1.187222 6 Li s + 150 -1.158556 8 H s 69 -0.599849 5 Li s + 11 0.593588 1 Li px 127 -0.584542 7 Li s + 13 0.576366 1 Li pz 145 0.558263 7 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.288303D-01 + Vector 63 Occ=0.000000D+00 E= 1.288411D-01 MO Center= -1.4D-01, 2.5D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -0.756768 7 Li dxy 87 0.749512 5 Li dyz - 131 -0.593489 7 Li s 73 0.588073 5 Li s - 84 0.434391 5 Li dxy 33 0.425448 2 H s - 145 -0.416300 7 Li dyz 53 -0.401374 4 H s - 83 -0.370302 5 Li dxx 88 0.366714 5 Li dzz + 142 -0.757023 7 Li dxy 87 0.749851 5 Li dyz + 131 -0.596660 7 Li s 73 0.591199 5 Li s + 84 0.434096 5 Li dxy 33 0.427755 2 H s + 145 -0.415935 7 Li dyz 53 -0.403613 4 H s + 83 -0.370102 5 Li dxx 88 0.366655 5 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.418043D-01 + Vector 64 Occ=0.000000D+00 E= 1.417847D-01 MO Center= 1.4D-01, -4.5D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.866684 2 H s 53 -2.839552 4 H s - 13 -0.663161 1 Li pz 11 0.647488 1 Li px - 116 0.559170 6 Li dyz 144 -0.560030 7 Li dyy - 86 0.551323 5 Li dyy 113 -0.551335 6 Li dxy - 95 0.545118 6 Li px 97 -0.546263 6 Li pz + 33 2.864915 2 H s 53 -2.837681 4 H s + 13 -0.663214 1 Li pz 11 0.647517 1 Li px + 116 0.559578 6 Li dyz 144 -0.559157 7 Li dyy + 86 0.550434 5 Li dyy 113 -0.551748 6 Li dxy + 95 0.544666 6 Li px 97 -0.545763 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.589617D-01 + Vector 65 Occ=0.000000D+00 E= 1.589406D-01 MO Center= -2.9D-01, -4.4D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.006480 2 H s 53 -1.863882 4 H s - 145 0.806831 7 Li dyz 84 -0.792494 5 Li dxy - 9 -0.689987 1 Li pz 7 0.670688 1 Li px - 73 -0.629379 5 Li s 131 0.542896 7 Li s - 144 -0.484139 7 Li dyy 86 0.451426 5 Li dyy + 33 2.007956 2 H s 53 -1.865709 4 H s + 145 0.807194 7 Li dyz 84 -0.792999 5 Li dxy + 9 -0.689591 1 Li pz 7 0.670271 1 Li px + 73 -0.626273 5 Li s 131 0.539700 7 Li s + 144 -0.483992 7 Li dyy 86 0.451379 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.646460D-01 + Vector 66 Occ=0.000000D+00 E= 1.646702D-01 MO Center= 3.9D-02, -6.3D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.425859 4 H s 33 2.340765 2 H s - 10 2.013165 1 Li s 69 -1.965806 5 Li s - 127 -1.962107 7 Li s 14 1.702472 1 Li s - 131 -1.588980 7 Li s 73 -1.557929 5 Li s - 102 1.525779 6 Li s 12 1.143507 1 Li py + 53 2.426527 4 H s 33 2.341819 2 H s + 10 2.010956 1 Li s 69 -1.965362 5 Li s + 127 -1.961675 7 Li s 14 1.709915 1 Li s + 131 -1.595690 7 Li s 73 -1.565008 5 Li s + 102 1.532970 6 Li s 12 1.144035 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.761745D-01 + Vector 67 Occ=0.000000D+00 E= 1.761782D-01 MO Center= -1.4D-01, 1.4D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.007177 5 Li s 131 -1.983349 7 Li s - 33 -0.958285 2 H s 53 0.936290 4 H s - 86 -0.699033 5 Li dyy 144 0.699291 7 Li dyy - 145 0.692954 7 Li dyz 85 -0.678798 5 Li dxz - 84 -0.672708 5 Li dxy 143 0.670552 7 Li dxz + 73 2.007069 5 Li s 131 -1.983247 7 Li s + 33 -0.958947 2 H s 53 0.936948 4 H s + 86 -0.699303 5 Li dyy 144 0.699564 7 Li dyy + 145 0.692647 7 Li dyz 85 -0.677337 5 Li dxz + 84 -0.672370 5 Li dxy 143 0.669088 7 Li dxz - Vector 68 Occ=0.000000D+00 E= 1.968308D-01 + Vector 68 Occ=0.000000D+00 E= 1.968297D-01 MO Center= 1.8D-01, -5.6D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.598964 2 H s 53 -2.588492 4 H s - 127 1.042691 7 Li s 69 -1.009992 5 Li s - 85 0.936069 5 Li dxz 143 -0.938879 7 Li dxz - 130 -0.699593 7 Li pz 70 0.678686 5 Li px - 99 0.620890 6 Li px 101 -0.617446 6 Li pz + 33 2.602085 2 H s 53 -2.591677 4 H s + 127 1.042155 7 Li s 69 -1.009351 5 Li s + 85 0.936572 5 Li dxz 143 -0.939404 7 Li dxz + 130 -0.700150 7 Li pz 70 0.679189 5 Li px + 99 0.620574 6 Li px 116 0.620350 6 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.079231D-01 + Vector 69 Occ=0.000000D+00 E= 2.079051D-01 MO Center= 7.4D-02, -6.1D-01, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.876627 6 Li s 14 -1.466174 1 Li s - 33 1.436676 2 H s 53 1.404602 4 H s - 69 -0.837549 5 Li s 127 -0.825096 7 Li s - 26 0.805146 1 Li dxz 95 0.807501 6 Li px - 97 0.789197 6 Li pz 94 -0.778347 6 Li s + 102 1.871864 6 Li s 14 -1.461274 1 Li s + 33 1.440488 2 H s 53 1.408164 4 H s + 69 -0.837762 5 Li s 127 -0.825255 7 Li s + 26 0.804972 1 Li dxz 95 0.807417 6 Li px + 97 0.789072 6 Li pz 94 -0.778312 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.149997D-01 - MO Center= -2.6D-01, -9.8D-01, -2.4D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.150027D-01 + MO Center= -2.6D-01, -9.8D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.642689 4 H s 33 2.613817 2 H s - 14 2.479070 1 Li s 127 -2.106888 7 Li s - 69 -2.095963 5 Li s 10 2.066150 1 Li s - 114 1.334592 6 Li dxz 11 0.859523 1 Li px - 13 0.863180 1 Li pz 27 -0.853515 1 Li dyy + 53 2.661489 4 H s 33 2.631856 2 H s + 14 2.485807 1 Li s 127 -2.103603 7 Li s + 69 -2.092549 5 Li s 10 2.050830 1 Li s + 114 1.335856 6 Li dxz 11 0.856168 1 Li px + 13 0.860164 1 Li pz 27 -0.852161 1 Li dyy - Vector 71 Occ=0.000000D+00 E= 2.181489D-01 + Vector 71 Occ=0.000000D+00 E= 2.181371D-01 MO Center= -7.1D-01, -1.2D+00, -7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.039774 4 H s 33 1.025648 2 H s - 24 1.009242 1 Li dxx 29 -0.990429 1 Li dzz - 28 0.610270 1 Li dyz 25 -0.569513 1 Li dxy - 117 -0.486509 6 Li dzz 112 0.477727 6 Li dxx - 11 0.430376 1 Li px 146 -0.390667 7 Li dzz + 53 -1.037382 4 H s 33 1.027402 2 H s + 24 1.008932 1 Li dxx 29 -0.990199 1 Li dzz + 28 0.610123 1 Li dyz 25 -0.569137 1 Li dxy + 117 -0.487105 6 Li dzz 112 0.477833 6 Li dxx + 11 0.430570 1 Li px 146 -0.390407 7 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.232418D-01 + Vector 72 Occ=0.000000D+00 E= 2.232316D-01 MO Center= 3.3D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.481246 6 Li s 102 -3.422468 6 Li s - 33 -2.324187 2 H s 53 -2.317778 4 H s - 10 2.005326 1 Li s 73 1.988619 5 Li s - 131 1.976559 7 Li s 69 -1.396841 5 Li s - 127 -1.388649 7 Li s 32 -1.019396 2 H s + 98 4.456662 6 Li s 102 -3.426064 6 Li s + 33 -2.288412 2 H s 53 -2.282502 4 H s + 10 1.977748 1 Li s 73 1.979005 5 Li s + 131 1.967321 7 Li s 69 -1.397153 5 Li s + 127 -1.389010 7 Li s 32 -1.003028 2 H s - Vector 73 Occ=0.000000D+00 E= 2.265814D-01 + Vector 73 Occ=0.000000D+00 E= 2.265791D-01 MO Center= 3.4D-02, -6.3D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.442566 1 Li s 14 -3.876353 1 Li s - 33 -3.709002 2 H s 53 -3.691711 4 H s - 98 3.237847 6 Li s 32 -2.242786 2 H s - 52 -2.233501 4 H s 73 2.052014 5 Li s - 131 2.035027 7 Li s 7 1.205805 1 Li px + 10 4.465785 1 Li s 14 -3.885598 1 Li s + 33 -3.720601 2 H s 53 -3.703436 4 H s + 98 3.271190 6 Li s 32 -2.249098 2 H s + 52 -2.239746 4 H s 73 2.073709 5 Li s + 131 2.056798 7 Li s 7 1.202636 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.547937D-01 + Vector 74 Occ=0.000000D+00 E= 2.547809D-01 MO Center= -6.3D-01, -7.2D-01, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.025574 1 Li s 73 -1.552358 5 Li s - 131 -1.538650 7 Li s 98 1.184593 6 Li s - 10 -1.079047 1 Li s 145 0.836872 7 Li dyz - 84 0.827618 5 Li dxy 26 0.815635 1 Li dxz - 27 0.817715 1 Li dyy 29 -0.631074 1 Li dzz + 14 3.026257 1 Li s 73 -1.553964 5 Li s + 131 -1.540102 7 Li s 98 1.186310 6 Li s + 10 -1.075133 1 Li s 145 0.835819 7 Li dyz + 84 0.826581 5 Li dxy 26 0.815218 1 Li dxz + 27 0.817224 1 Li dyy 29 -0.630596 1 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.744246D-01 + Vector 75 Occ=0.000000D+00 E= 2.743972D-01 MO Center= 4.7D-01, -6.5D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.557530 5 Li s 127 -3.480111 7 Li s - 73 -3.365040 5 Li s 131 3.347403 7 Li s - 52 -1.836169 4 H s 53 -1.826160 4 H s - 33 1.768008 2 H s 32 1.755338 2 H s - 65 1.462243 5 Li s 123 -1.420083 7 Li s + 69 3.556445 5 Li s 127 -3.479233 7 Li s + 73 -3.367238 5 Li s 131 3.349540 7 Li s + 52 -1.828319 4 H s 53 -1.825102 4 H s + 33 1.766988 2 H s 32 1.747800 2 H s + 65 1.456179 5 Li s 123 -1.414254 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.779469D-01 + Vector 76 Occ=0.000000D+00 E= 2.779406D-01 MO Center= 1.5D-01, -5.5D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.748564 6 Li s 10 -3.052765 1 Li s - 32 2.802928 2 H s 52 2.731817 4 H s - 127 -2.452146 7 Li s 69 -2.306475 5 Li s - 123 -1.734232 7 Li s 65 -1.664481 5 Li s - 33 1.519067 2 H s 53 1.444339 4 H s + 98 3.746610 6 Li s 10 -3.060880 1 Li s + 32 2.801491 2 H s 52 2.730864 4 H s + 127 -2.447990 7 Li s 69 -2.302558 5 Li s + 123 -1.731424 7 Li s 65 -1.661979 5 Li s + 33 1.520879 2 H s 53 1.446342 4 H s - Vector 77 Occ=0.000000D+00 E= 3.015207D-01 + Vector 77 Occ=0.000000D+00 E= 3.014961D-01 MO Center= -4.2D-01, -3.9D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.230198 1 Li s 98 -2.843404 6 Li s - 127 -2.574392 7 Li s 69 -2.424197 5 Li s - 32 2.376638 2 H s 52 2.022066 4 H s - 123 -1.780104 7 Li s 94 -1.614444 6 Li s - 65 -1.548941 5 Li s 14 -1.431291 1 Li s + 10 5.224024 1 Li s 98 -2.841963 6 Li s + 127 -2.572890 7 Li s 69 -2.427635 5 Li s + 32 2.372821 2 H s 52 2.033423 4 H s + 123 -1.774918 7 Li s 94 -1.615495 6 Li s + 65 -1.553067 5 Li s 14 -1.434403 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.034235D-01 - MO Center= 8.5D-02, 2.3D-02, -5.7D-03, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.034878D-01 + MO Center= 8.3D-02, 2.4D-02, -3.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.288280 5 Li s 131 -5.186950 7 Li s - 52 4.040756 4 H s 32 -3.814615 2 H s - 65 -2.499862 5 Li s 123 2.358795 7 Li s - 53 2.192917 4 H s 33 -2.162019 2 H s - 67 2.067227 5 Li py 125 -1.948002 7 Li py + 73 5.295160 5 Li s 131 -5.196549 7 Li s + 52 4.039562 4 H s 32 -3.821718 2 H s + 65 -2.498093 5 Li s 123 2.363834 7 Li s + 53 2.198507 4 H s 33 -2.169155 2 H s + 67 2.065377 5 Li py 125 -1.951000 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.217488D-01 + Vector 79 Occ=0.000000D+00 E= 3.216956D-01 MO Center= -7.3D-01, -9.6D-01, -7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.492858 1 Li dxy 28 -1.481820 1 Li dyz - 69 -1.232682 5 Li s 127 1.120596 7 Li s - 32 0.995797 2 H s 11 0.971158 1 Li px - 52 -0.957987 4 H s 13 -0.934680 1 Li pz - 84 -0.886234 5 Li dxy 24 0.862422 1 Li dxx + 25 1.492323 1 Li dxy 28 -1.481112 1 Li dyz + 69 -1.230761 5 Li s 127 1.118471 7 Li s + 32 0.997390 2 H s 11 0.971393 1 Li px + 52 -0.958972 4 H s 13 -0.934849 1 Li pz + 84 -0.885956 5 Li dxy 24 0.862220 1 Li dxx - Vector 80 Occ=0.000000D+00 E= 3.319142D-01 - MO Center= -5.7D-02, 2.0D-01, -8.1D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.319085D-01 + MO Center= -5.8D-02, 2.0D-01, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.108895 1 Li s 102 -3.927471 6 Li s - 10 -2.039849 1 Li s 98 1.895546 6 Li s - 26 -1.649476 1 Li dxz 94 1.542625 6 Li s - 65 1.292091 5 Li s 123 1.280687 7 Li s - 114 1.261832 6 Li dxz 9 -1.017011 1 Li pz + 14 4.118077 1 Li s 102 -3.931650 6 Li s + 10 -2.043013 1 Li s 98 1.897640 6 Li s + 26 -1.651484 1 Li dxz 94 1.542102 6 Li s + 65 1.293357 5 Li s 123 1.281663 7 Li s + 114 1.263658 6 Li dxz 9 -1.016751 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.357038D-01 - MO Center= 8.3D-02, 3.1D-01, 9.5D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.357111D-01 + MO Center= 8.1D-02, 3.1D-01, 9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.827596 6 Li s 14 -4.419908 1 Li s - 98 -2.394532 6 Li s 10 2.157943 1 Li s - 94 -2.040067 6 Li s 131 -1.726650 7 Li s - 95 1.706974 6 Li px 73 -1.684105 5 Li s - 97 1.682623 6 Li pz 114 -1.624898 6 Li dxz + 102 7.839689 6 Li s 14 -4.431476 1 Li s + 98 -2.405560 6 Li s 10 2.158337 1 Li s + 94 -2.036779 6 Li s 131 -1.728424 7 Li s + 95 1.708356 6 Li px 73 -1.685417 5 Li s + 97 1.683840 6 Li pz 114 -1.630456 6 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.393652D-01 - MO Center= -3.4D-01, 5.3D-02, -2.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.393726D-01 + MO Center= -3.3D-01, 6.0D-02, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.872271 1 Li s 102 -3.887544 6 Li s - 98 2.492504 6 Li s 123 -1.925570 7 Li s - 65 -1.894911 5 Li s 26 -1.630311 1 Li dxz - 6 -1.383431 1 Li s 127 -1.302161 7 Li s - 69 -1.286687 5 Li s 114 1.231861 6 Li dxz + 14 5.836887 1 Li s 102 -3.819743 6 Li s + 98 2.469610 6 Li s 123 -1.929755 7 Li s + 65 -1.899058 5 Li s 26 -1.619283 1 Li dxz + 6 -1.375752 1 Li s 127 -1.301684 7 Li s + 69 -1.286215 5 Li s 114 1.220541 6 Li dxz - Vector 83 Occ=0.000000D+00 E= 3.510556D-01 + Vector 83 Occ=0.000000D+00 E= 3.510272D-01 MO Center= 2.4D-01, 2.1D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.097316 5 Li s 131 -4.067701 7 Li s - 32 2.767684 2 H s 52 -2.759912 4 H s - 33 2.303671 2 H s 53 -2.302096 4 H s - 86 1.596869 5 Li dyy 144 -1.568528 7 Li dyy - 65 -1.218285 5 Li s 97 -1.176849 6 Li pz + 73 4.092025 5 Li s 131 -4.062484 7 Li s + 32 2.767656 2 H s 52 -2.759789 4 H s + 33 2.305654 2 H s 53 -2.304072 4 H s + 86 1.595270 5 Li dyy 144 -1.566913 7 Li dyy + 65 -1.216780 5 Li s 97 -1.177871 6 Li pz - Vector 84 Occ=0.000000D+00 E= 3.575410D-01 - MO Center= 1.3D+00, -8.4D-01, 1.3D+00, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.575513D-01 + MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.491329 6 Li s 14 -8.432876 1 Li s - 94 -3.345987 6 Li s 98 -2.869137 6 Li s - 127 2.157665 7 Li s 69 2.142939 5 Li s - 115 1.646039 6 Li dyy 117 1.535010 6 Li dzz - 112 1.525836 6 Li dxx 103 -1.418194 6 Li px + 102 10.501091 6 Li s 14 -8.445499 1 Li s + 94 -3.351956 6 Li s 98 -2.875907 6 Li s + 127 2.161162 7 Li s 69 2.146423 5 Li s + 115 1.649337 6 Li dyy 117 1.536250 6 Li dzz + 112 1.527086 6 Li dxx 103 -1.419817 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.633088D-01 + Vector 85 Occ=0.000000D+00 E= 3.633208D-01 MO Center= -4.2D-01, 1.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.934229 7 Li s 73 6.410361 5 Li s - 65 -2.304150 5 Li s 123 2.143066 7 Li s - 69 -1.859923 5 Li s 127 1.583253 7 Li s - 17 1.365132 1 Li pz 15 -1.338900 1 Li px - 133 1.230707 7 Li py 75 -1.163347 5 Li py + 131 -6.947013 7 Li s 73 6.419390 5 Li s + 65 -2.305923 5 Li s 123 2.143869 7 Li s + 69 -1.862372 5 Li s 127 1.584292 7 Li s + 17 1.367351 1 Li pz 15 -1.341493 1 Li px + 133 1.233361 7 Li py 75 -1.165439 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.648229D-01 + Vector 86 Occ=0.000000D+00 E= 3.648280D-01 MO Center= 1.7D-01, 1.8D+00, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.842089 6 Li s 73 -4.206791 5 Li s - 131 -3.318655 7 Li s 127 -1.802348 7 Li s - 43 1.686678 3 H s 10 1.675028 1 Li s - 69 -1.574226 5 Li s 42 -1.368827 3 H s - 149 -1.156421 8 H s 123 -1.130189 7 Li s + 102 6.869978 6 Li s 73 -4.211713 5 Li s + 131 -3.316287 7 Li s 127 -1.800931 7 Li s + 43 1.686276 3 H s 10 1.676393 1 Li s + 69 -1.571060 5 Li s 42 -1.368150 3 H s + 149 -1.155453 8 H s 123 -1.130129 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.766834D-01 + Vector 87 Occ=0.000000D+00 E= 3.766917D-01 MO Center= 1.2D-01, -2.3D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.518772 5 Li s 131 -2.352587 7 Li s - 126 -0.937647 7 Li pz 66 0.932971 5 Li px - 53 0.718470 4 H s 33 -0.708540 2 H s - 76 0.677104 5 Li pz 132 -0.665227 7 Li px - 122 0.580518 7 Li pz 62 -0.572910 5 Li px + 73 2.504600 5 Li s 131 -2.366904 7 Li s + 126 -0.938111 7 Li pz 66 0.930140 5 Li px + 53 0.717400 4 H s 33 -0.710804 2 H s + 76 0.676672 5 Li pz 132 -0.666819 7 Li px + 122 0.581362 7 Li pz 62 -0.572125 5 Li px - Vector 88 Occ=0.000000D+00 E= 3.768734D-01 - MO Center= -1.3D+00, -1.3D+00, -1.2D+00, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.769014D-01 + MO Center= -1.3D+00, -1.2D+00, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.869504 1 Li s 73 -5.446007 5 Li s - 131 -5.428438 7 Li s 10 -3.759379 1 Li s - 102 -3.500419 6 Li s 6 -3.256750 1 Li s - 94 -1.861399 6 Li s 16 1.792504 1 Li py - 15 1.707833 1 Li px 17 1.682425 1 Li pz + 14 14.888534 1 Li s 73 -5.455541 5 Li s + 131 -5.424475 7 Li s 10 -3.752412 1 Li s + 102 -3.514951 6 Li s 6 -3.251680 1 Li s + 94 -1.859540 6 Li s 16 1.794279 1 Li py + 15 1.710896 1 Li px 17 1.684349 1 Li pz - Vector 89 Occ=0.000000D+00 E= 3.798643D-01 + Vector 89 Occ=0.000000D+00 E= 3.798789D-01 MO Center= -2.5D-01, -9.7D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.522170 1 Li s 10 2.284238 1 Li s - 102 -2.004497 6 Li s 27 -1.431287 1 Li dyy - 24 -1.413755 1 Li dxx 29 -1.419208 1 Li dzz - 94 -1.331501 6 Li s 131 1.316301 7 Li s - 73 1.135672 5 Li s 52 0.907862 4 H s + 6 2.530955 1 Li s 10 2.294266 1 Li s + 102 -1.994290 6 Li s 27 -1.435772 1 Li dyy + 24 -1.417557 1 Li dxx 29 -1.423089 1 Li dzz + 94 -1.326262 6 Li s 131 1.330054 7 Li s + 73 1.149246 5 Li s 52 0.905568 4 H s - Vector 90 Occ=0.000000D+00 E= 4.038147D-01 + Vector 90 Occ=0.000000D+00 E= 4.038555D-01 MO Center= 3.7D-01, -1.4D+00, 3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.072970 1 Li s 32 -2.784593 2 H s - 52 -2.699380 4 H s 73 -2.214469 5 Li s - 131 -2.175361 7 Li s 102 1.593276 6 Li s - 67 -1.447767 5 Li py 125 -1.450237 7 Li py - 96 -1.326362 6 Li py 86 1.197942 5 Li dyy + 14 3.077697 1 Li s 32 -2.785549 2 H s + 52 -2.699752 4 H s 73 -2.217100 5 Li s + 131 -2.177620 7 Li s 102 1.593809 6 Li s + 67 -1.447913 5 Li py 125 -1.450511 7 Li py + 96 -1.324952 6 Li py 86 1.198209 5 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.143224D-01 - MO Center= -1.3D-01, -8.1D-01, -9.9D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.143037D-01 + MO Center= -1.3D-01, -8.1D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.177079 2 H s 52 -4.138822 4 H s - 97 -2.248328 6 Li pz 95 2.181380 6 Li px - 131 -2.125420 7 Li s 73 2.044094 5 Li s - 9 -1.262385 1 Li pz 7 1.227031 1 Li px - 117 1.066905 6 Li dzz 112 -1.048353 6 Li dxx + 32 4.170979 2 H s 52 -4.133119 4 H s + 97 -2.245840 6 Li pz 95 2.178752 6 Li px + 131 -2.126827 7 Li s 73 2.044712 5 Li s + 9 -1.260915 1 Li pz 7 1.225587 1 Li px + 117 1.065163 6 Li dzz 112 -1.046358 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.231444D-01 - MO Center= -4.0D-02, -5.5D-01, -9.9D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.231306D-01 + MO Center= -4.1D-02, -5.5D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.171336 6 Li s 52 1.857457 4 H s - 32 1.651863 2 H s 123 1.403113 7 Li s - 65 1.387343 5 Li s 67 1.376364 5 Li py - 14 -1.349721 1 Li s 125 1.340137 7 Li py - 86 -1.300719 5 Li dyy 144 -1.261309 7 Li dyy + 102 2.178075 6 Li s 52 1.855703 4 H s + 32 1.650042 2 H s 123 1.402671 7 Li s + 65 1.386986 5 Li s 67 1.374842 5 Li py + 14 -1.347994 1 Li s 125 1.338628 7 Li py + 86 -1.299483 5 Li dyy 144 -1.260053 7 Li dyy - Vector 93 Occ=0.000000D+00 E= 4.302371D-01 + Vector 93 Occ=0.000000D+00 E= 4.302614D-01 MO Center= -5.5D-01, -9.9D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.858830 1 Li dxz 8 1.707213 1 Li py - 114 1.697053 6 Li dxz 7 -1.550501 1 Li px - 9 -1.520021 1 Li pz 14 -1.469304 1 Li s - 95 -1.473549 6 Li px 97 -1.455579 6 Li pz - 12 -1.052009 1 Li py 96 -0.866591 6 Li py + 26 -1.858470 1 Li dxz 8 1.707378 1 Li py + 114 1.695643 6 Li dxz 7 -1.549487 1 Li px + 9 -1.519025 1 Li pz 14 -1.474086 1 Li s + 95 -1.472429 6 Li px 97 -1.454435 6 Li pz + 12 -1.052574 1 Li py 96 -0.867152 6 Li py - Vector 94 Occ=0.000000D+00 E= 4.626404D-01 - MO Center= 2.1D-01, -6.1D-01, 2.0D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.626591D-01 + MO Center= 2.1D-01, -6.2D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.320680 2 H s 52 -2.299352 4 H s - 67 -1.975985 5 Li py 125 1.952681 7 Li py - 65 -1.734549 5 Li s 123 1.717888 7 Li s - 86 1.570155 5 Li dyy 144 -1.548954 7 Li dyy - 88 1.534095 5 Li dzz 141 -1.529220 7 Li dxx + 32 2.324060 2 H s 52 -2.302959 4 H s + 67 -1.973787 5 Li py 125 1.950483 7 Li py + 65 -1.733036 5 Li s 123 1.716325 7 Li s + 86 1.568742 5 Li dyy 144 -1.547529 7 Li dyy + 88 1.532712 5 Li dzz 141 -1.527843 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.812899D-01 + Vector 95 Occ=0.000000D+00 E= 4.813257D-01 MO Center= -4.4D-01, -9.8D-01, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.989697 1 Li px 9 -2.760276 1 Li pz - 66 1.714451 5 Li px 25 1.624617 1 Li dxy - 126 -1.622662 7 Li pz 28 -1.581711 1 Li dyz - 73 1.451342 5 Li s 131 -1.453972 7 Li s - 83 -1.420527 5 Li dxx 146 1.362141 7 Li dzz + 7 2.986212 1 Li px 9 -2.764149 1 Li pz + 66 1.713709 5 Li px 25 1.625014 1 Li dxy + 126 -1.624311 7 Li pz 28 -1.583558 1 Li dyz + 73 1.448902 5 Li s 131 -1.451401 7 Li s + 83 -1.420728 5 Li dxx 146 1.364156 7 Li dzz - Vector 96 Occ=0.000000D+00 E= 4.819859D-01 - MO Center= -1.5D-01, 4.8D-01, -6.4D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.820440D-01 + MO Center= -1.5D-01, 4.8D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.845268 2 H s 53 2.793490 4 H s - 29 2.448305 1 Li dzz 6 -2.419347 1 Li s - 42 2.414498 3 H s 24 2.312159 1 Li dxx - 9 2.269931 1 Li pz 149 -2.262213 8 H s - 32 -2.202229 2 H s 52 -2.111430 4 H s + 33 2.843261 2 H s 53 2.795370 4 H s + 29 2.447036 1 Li dzz 6 -2.422336 1 Li s + 42 2.414024 3 H s 24 2.314887 1 Li dxx + 9 2.265198 1 Li pz 149 -2.262011 8 H s + 32 -2.201166 2 H s 52 -2.115372 4 H s - Vector 97 Occ=0.000000D+00 E= 4.931718D-01 - MO Center= 8.8D-02, -2.0D-01, 1.0D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.932361D-01 + MO Center= 8.8D-02, -2.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.577867 2 H s 53 3.549379 4 H s - 32 -2.763567 2 H s 52 -2.720617 4 H s - 102 2.581851 6 Li s 127 -2.058040 7 Li s - 69 -2.043629 5 Li s 42 -1.814392 3 H s - 149 1.711818 8 H s 112 1.702595 6 Li dxx + 33 3.574515 2 H s 53 3.545848 4 H s + 32 -2.763531 2 H s 52 -2.720202 4 H s + 102 2.581326 6 Li s 127 -2.054346 7 Li s + 69 -2.039833 5 Li s 42 -1.815640 3 H s + 149 1.712660 8 H s 112 1.704101 6 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.147667D-01 + Vector 98 Occ=0.000000D+00 E= 5.147972D-01 MO Center= -1.4D-01, -6.9D-01, -1.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.849251 2 H s 52 -2.842586 4 H s - 33 -2.702397 2 H s 53 2.708085 4 H s - 73 1.699902 5 Li s 131 -1.702760 7 Li s - 65 1.163135 5 Li s 123 -1.162145 7 Li s - 31 -1.064291 2 H s 51 1.064601 4 H s + 32 2.854624 2 H s 52 -2.847987 4 H s + 33 -2.701850 2 H s 53 2.707674 4 H s + 73 1.702377 5 Li s 131 -1.705275 7 Li s + 65 1.164665 5 Li s 123 -1.163652 7 Li s + 31 -1.064731 2 H s 51 1.065066 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.421181D-01 + MO Center= 9.7D-02, 5.8D-01, 9.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.791494 6 Li s 14 9.136553 1 Li s + 95 -2.834016 6 Li px 43 -2.787394 3 H s + 97 -2.785669 6 Li pz 149 -2.697272 8 H s + 150 2.655931 8 H s 42 2.638779 3 H s + 94 -2.648077 6 Li s 112 2.626130 6 Li dxx + + Vector 100 Occ=0.000000D+00 E= 5.692930D-01 + MO Center= -2.6D-02, 1.4D-01, -5.8D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.005719 4 H s 33 2.989189 2 H s + 6 2.704987 1 Li s 98 -2.141207 6 Li s + 94 2.082673 6 Li s 14 1.574016 1 Li s + 29 -1.293022 1 Li dzz 24 -1.278532 1 Li dxx + 69 -1.044495 5 Li s 127 -1.033843 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.754190D-01 + MO Center= 4.7D-02, 1.3D+00, 8.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.890087 5 Li s 131 -1.849424 7 Li s + 123 -1.804021 7 Li s 65 1.774466 5 Li s + 32 1.151842 2 H s 52 -1.121124 4 H s + 88 -1.059579 5 Li dzz 141 1.060344 7 Li dxx + 68 -1.017216 5 Li pz 124 1.003629 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.987714D-01 + MO Center= -1.0D-01, 2.6D-01, -9.8D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.971634 1 Li s 14 2.898625 1 Li s + 94 2.583432 6 Li s 27 -1.982282 1 Li dyy + 73 -1.992073 5 Li s 131 -1.980478 7 Li s + 8 -1.868912 1 Li py 29 -1.851732 1 Li dzz + 24 -1.830733 1 Li dxx 126 -1.555566 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.304906D-01 + MO Center= 3.2D-02, -1.1D+00, 3.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.256268 2 H s 52 -3.236279 4 H s + 24 0.786276 1 Li dxx 29 -0.757738 1 Li dzz + 112 -0.707478 6 Li dxx 117 0.701798 6 Li dzz + 7 0.679878 1 Li px 9 -0.665275 1 Li pz + 95 0.642882 6 Li px 97 -0.633547 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.689871D-01 + MO Center= -5.0D-05, -1.1D+00, 8.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.092202 1 Li pz 7 1.008112 1 Li px + 29 -0.926523 1 Li dzz 24 0.895813 1 Li dxx + 112 0.794248 6 Li dxx 117 -0.764924 6 Li dzz + 95 -0.667546 6 Li px 39 -0.652863 2 H pz + 37 -0.628098 2 H px 57 0.627065 4 H px + + Vector 105 Occ=0.000000D+00 E= 7.772879D-01 + MO Center= 1.2D-01, -9.3D-01, 2.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.236923 1 Li s 102 -2.718665 6 Li s + 94 2.499919 6 Li s 7 -1.402072 1 Li px + 9 -1.325869 1 Li pz 97 -1.201730 6 Li pz + 95 -1.172157 6 Li px 10 0.994138 1 Li s + 24 -0.975282 1 Li dxx 29 -0.921805 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.121338D-01 + MO Center= 1.3D-01, 2.2D+00, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.800986 8 H pz 49 -0.793526 3 H pz + 154 -0.764419 8 H px 47 0.755855 3 H px + 52 0.616257 4 H s 65 -0.585587 5 Li s + 32 -0.532925 2 H s 123 0.523148 7 Li s + 9 -0.506675 1 Li pz 126 -0.427632 7 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.173036D-01 + MO Center= 1.4D-01, 1.9D+00, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.652590 1 Li s 102 -1.173150 6 Li s + 7 -1.147406 1 Li px 9 -1.102522 1 Li pz + 32 0.911660 2 H s 52 0.880483 4 H s + 155 0.758171 8 H py 73 -0.733857 5 Li s + 131 -0.728022 7 Li s 10 -0.714688 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.280610D-01 + MO Center= 8.8D-02, 1.3D+00, 4.9D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.052497 4 H s 32 1.971173 2 H s + 102 -1.298297 6 Li s 65 -1.252107 5 Li s + 123 -1.187083 7 Li s 10 -1.021265 1 Li s + 73 0.927568 5 Li s 131 0.906416 7 Li s + 53 -0.878558 4 H s 33 -0.853802 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.414546D-01 + MO Center= -2.8D-02, -4.4D-01, 6.5D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.879510 2 H s 52 -2.688563 4 H s + 123 -2.228552 7 Li s 65 2.129125 5 Li s + 142 1.109168 7 Li dxy 87 -1.099852 5 Li dyz + 125 0.965387 7 Li py 67 -0.949596 5 Li py + 33 -0.874592 2 H s 38 0.809394 2 H py + + Vector 110 Occ=0.000000D+00 E= 8.469355D-01 + MO Center= 5.5D-02, 4.6D-01, 6.1D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.427097 4 H s 32 2.311550 2 H s + 65 -1.398709 5 Li s 123 -1.307682 7 Li s + 95 0.908250 6 Li px 97 0.891786 6 Li pz + 102 0.845719 6 Li s 94 -0.783550 6 Li s + 48 0.740895 3 H py 53 -0.719488 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.805868D-01 + MO Center= 4.4D-02, -4.8D-01, 5.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.879056 7 Li s 65 1.844217 5 Li s + 94 -0.973338 6 Li s 53 -0.963336 4 H s + 33 -0.954203 2 H s 115 0.683910 6 Li dyy + 142 -0.660162 7 Li dxy 87 -0.655009 5 Li dyz + 146 -0.650548 7 Li dzz 83 -0.646853 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.091565D+00 + MO Center= -2.0D-01, 3.8D-01, -1.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.814408 7 Li dyz 78 0.805707 5 Li dxy + 136 -0.759533 7 Li dxy 81 0.731069 5 Li dyz + 77 -0.433184 5 Li dxx 140 0.432062 7 Li dzz + 145 0.419068 7 Li dyz 84 -0.415393 5 Li dxy + 142 0.389778 7 Li dxy 87 -0.374820 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.104313D+00 + MO Center= -1.5D-01, 3.9D-01, -2.0D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.903157 5 Li dxy 139 0.895216 7 Li dyz + 81 0.738267 5 Li dyz 136 0.741639 7 Li dxy + 148 -0.584163 8 H s 41 0.527309 3 H s + 84 -0.488492 5 Li dxy 145 -0.489669 7 Li dyz + 14 -0.451343 1 Li s 98 -0.443639 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.111362D+00 + MO Center= -1.5D-01, 2.5D-01, 3.2D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.150809 2 H s 53 -1.110779 4 H s + 123 -0.945815 7 Li s 65 0.928822 5 Li s + 137 -0.731103 7 Li dxz 32 0.717967 2 H s + 52 -0.705135 4 H s 79 0.704592 5 Li dxz + 138 0.691872 7 Li dyy 80 -0.667815 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.115533D+00 + MO Center= -7.1D-03, 1.8D-01, -1.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.612075 6 Li s 79 0.963542 5 Li dxz + 137 0.918293 7 Li dxz 102 -0.806834 6 Li s + 10 -0.753338 1 Li s 53 -0.751820 4 H s + 33 -0.707189 2 H s 131 0.549965 7 Li s + 81 -0.537901 5 Li dyz 73 0.530223 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.121073D+00 + MO Center= -3.1D-01, -7.0D-02, -2.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.922632 7 Li dyz 84 -0.911447 5 Li dxy + 139 -0.871180 7 Li dyz 78 0.865610 5 Li dxy + 9 -0.697128 1 Li pz 7 0.673614 1 Li px + 65 -0.620080 5 Li s 123 0.603583 7 Li s + 52 0.577876 4 H s 140 -0.576426 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.132618D+00 + MO Center= -3.8D-01, -4.0D-01, -4.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.819778 1 Li s 98 -1.233334 6 Li s + 6 1.155655 1 Li s 78 0.740053 5 Li dxy + 84 -0.724240 5 Li dxy 139 0.694956 7 Li dyz + 145 -0.678839 7 Li dyz 102 -0.641988 6 Li s + 11 0.636546 1 Li px 13 0.617640 1 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.136021D+00 + MO Center= -3.1D-01, 1.2D-01, -1.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.274807 5 Li s 123 -1.208489 7 Li s + 137 -1.141783 7 Li dxz 79 1.081522 5 Li dxz + 127 -1.080182 7 Li s 69 1.045101 5 Li s + 131 0.865249 7 Li s 143 0.811581 7 Li dxz + 85 -0.765931 5 Li dxz 73 -0.722408 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.138866D+00 + MO Center= 3.2D-01, -6.9D-01, 1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.988144 6 Li s 53 1.894844 4 H s + 33 1.882331 2 H s 14 1.489287 1 Li s + 73 -1.364975 5 Li s 10 -1.351887 1 Li s + 102 1.316212 6 Li s 131 -1.274468 7 Li s + 123 -0.727816 7 Li s 94 -0.652091 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.152621D+00 + MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.337135 6 Li s 6 -2.175889 1 Li s + 115 -1.410773 6 Li dyy 10 -1.146757 1 Li s + 114 1.076616 6 Li dxz 27 1.017907 1 Li dyy + 108 -0.944369 6 Li dxz 117 -0.834879 6 Li dzz + 112 -0.822188 6 Li dxx 26 -0.765379 1 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.161259D+00 + MO Center= 5.2D-01, -8.3D-01, 5.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.519342 2 H s 53 -1.516390 4 H s + 73 -1.081930 5 Li s 131 1.083737 7 Li s + 127 -1.000379 7 Li s 69 0.985777 5 Li s + 110 -0.946793 6 Li dyz 107 0.925706 6 Li dxy + 123 -0.853086 7 Li s 65 0.839865 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175729D+00 + MO Center= 3.7D-01, -1.3D+00, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.630282 6 Li s 98 1.967598 6 Li s + 6 -1.220464 1 Li s 26 -1.126784 1 Li dxz + 107 1.097982 6 Li dxy 110 1.051817 6 Li dyz + 20 0.996522 1 Li dxz 102 -0.910558 6 Li s + 127 -0.901929 7 Li s 69 -0.896732 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.179271D+00 + MO Center= -7.6D-01, -1.3D+00, -7.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.121358 1 Li dyz 19 1.038608 1 Li dxy + 28 0.924195 1 Li dyz 33 0.896518 2 H s + 123 -0.882973 7 Li s 25 -0.854116 1 Li dxy + 53 -0.834895 4 H s 65 0.778307 5 Li s + 131 0.563584 7 Li s 73 -0.548351 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.185583D+00 + MO Center= -4.8D-01, -6.6D-01, -4.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.880070 5 Li s 123 1.802180 7 Li s + 69 1.405763 5 Li s 127 1.387952 7 Li s + 20 -0.846147 1 Li dxz 53 -0.788337 4 H s + 98 -0.748656 6 Li s 33 -0.720139 2 H s + 19 0.693321 1 Li dxy 25 -0.693913 1 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.191226D+00 + MO Center= 1.4D-01, -1.4D+00, 1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.758491 1 Li s 10 1.630178 1 Li s + 108 1.221435 6 Li dxz 69 -1.026021 5 Li s + 114 -1.030016 6 Li dxz 127 -1.023241 7 Li s + 14 -0.985340 1 Li s 19 -0.753633 1 Li dxy + 22 -0.723085 1 Li dyz 21 -0.670731 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.203496D+00 + MO Center= -4.9D-01, -7.5D-01, -4.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.105921 7 Li s 65 1.059542 5 Li s + 32 0.836825 2 H s 52 0.818832 4 H s + 53 -0.745210 4 H s 33 -0.741129 2 H s + 19 -0.715128 1 Li dxy 22 -0.705336 1 Li dyz + 94 0.687303 6 Li s 78 -0.578736 5 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.227087D+00 + MO Center= 4.4D-01, -8.9D-01, 4.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.221379 5 Li s 123 -2.196455 7 Li s + 83 -0.978057 5 Li dxx 146 0.972264 7 Li dzz + 110 0.887788 6 Li dyz 86 -0.872404 5 Li dyy + 107 -0.873835 6 Li dxy 144 0.862986 7 Li dyy + 88 -0.830246 5 Li dzz 141 0.820048 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.268737D+00 + MO Center= -8.4D-01, -1.1D+00, -8.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.628366 7 Li s 65 -1.432796 5 Li s + 19 0.790621 1 Li dxy 22 -0.770955 1 Li dyz + 23 -0.721040 1 Li dzz 18 0.704581 1 Li dxx + 33 -0.679648 2 H s 53 0.678523 4 H s + 25 -0.665833 1 Li dxy 28 0.639544 1 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.273137D+00 + MO Center= -2.4D-01, -9.9D-01, -2.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.622801 5 Li s 123 2.567322 7 Li s + 20 1.372649 1 Li dxz 10 -1.265963 1 Li s + 108 1.023373 6 Li dxz 26 -0.934462 1 Li dxz + 69 0.910824 5 Li s 14 0.902036 1 Li s + 86 -0.893915 5 Li dyy 127 0.896947 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.311033D+00 + MO Center= 1.5D-01, 2.5D+00, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.090028 3 H s 148 -6.115653 8 H s + 47 2.762269 3 H px 154 2.759135 8 H px + 49 2.727283 3 H pz 156 2.724580 8 H pz + 6 -2.112142 1 Li s 94 1.729086 6 Li s + 14 1.408454 1 Li s 102 -1.315106 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.323910D+00 + MO Center= -4.3D-02, -6.1D-01, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.798006 7 Li s 65 1.683872 5 Li s + 94 1.183391 6 Li s 6 1.143140 1 Li s + 146 -0.887060 7 Li dzz 141 -0.843847 7 Li dxx + 83 -0.826089 5 Li dxx 88 -0.796977 5 Li dzz + 138 -0.773367 7 Li dyy 136 0.740829 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.330397D+00 + MO Center= 4.5D-01, -9.3D-01, 2.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.821495 5 Li s 111 0.715850 6 Li dzz + 106 -0.690557 6 Li dxx 123 -0.659045 7 Li s + 81 0.580880 5 Li dyz 80 -0.555477 5 Li dyy + 59 -0.522814 4 H pz 136 -0.496014 7 Li dxy + 138 0.474121 7 Li dyy 37 0.467379 2 H px + + Vector 133 Occ=0.000000D+00 E= 1.453192D+00 + MO Center= -2.7D-01, -2.2D-01, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.353860 5 Li s 123 13.419057 7 Li s + 6 10.491567 1 Li s 94 6.980191 6 Li s + 88 -4.457126 5 Li dzz 141 -4.473243 7 Li dxx + 144 -4.448448 7 Li dyy 146 -4.442690 7 Li dzz + 83 -4.415272 5 Li dxx 86 -4.429909 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.477486D+00 + MO Center= -1.8D-01, 4.5D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.570522 5 Li s 123 -16.564019 7 Li s + 86 -5.454292 5 Li dyy 88 -5.432344 5 Li dzz + 141 5.427660 7 Li dxx 144 5.449482 7 Li dyy + 83 -5.399740 5 Li dxx 146 5.404072 7 Li dzz + 61 -2.829019 5 Li s 119 2.827948 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.517086D+00 + MO Center= 8.8D-01, -1.2D+00, 8.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.394111 6 Li s 65 -7.478995 5 Li s + 123 -7.452127 7 Li s 112 -7.298877 6 Li dxx + 117 -7.292524 6 Li dzz 115 -7.064134 6 Li dyy + 6 5.242731 1 Li s 90 -3.665940 6 Li s + 109 -3.636889 6 Li dyy 106 -3.462796 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.541351D+00 + MO Center= -8.3D-01, -1.2D+00, -8.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.899120 1 Li s 94 -8.087126 6 Li s + 24 -7.351228 1 Li dxx 29 -7.343795 1 Li dzz + 27 -7.034229 1 Li dyy 65 -5.854802 5 Li s + 123 -5.733949 7 Li s 2 -3.644632 1 Li s + 21 -3.597978 1 Li dyy 18 -3.472384 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.252504D+00 + MO Center= 1.8D-01, 2.7D+00, 1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.649516 1 Li s 73 -1.915827 5 Li s + 131 -1.915937 7 Li s 148 1.636597 8 H s + 41 1.419459 3 H s 42 -1.251961 3 H s + 149 -1.220719 8 H s 147 -1.152557 8 H s + 40 -1.102152 3 H s 102 0.999519 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.329006D+00 + MO Center= 1.5D-01, 2.7D+00, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.677255 3 H s 148 -3.588008 8 H s + 102 3.358420 6 Li s 14 -2.909943 1 Li s + 42 -2.156569 3 H s 149 2.064327 8 H s + 43 1.689291 3 H s 150 -1.596822 8 H s + 40 -1.133961 3 H s 147 1.078065 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.369856D+00 + MO Center= 9.1D-02, -1.2D+00, 1.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.146548 4 H s 32 3.062612 2 H s + 51 2.029485 4 H s 31 -1.967572 2 H s + 53 1.391830 4 H s 33 -1.322921 2 H s + 50 -1.183622 4 H s 30 1.146814 2 H s + 67 -0.481796 5 Li py 97 -0.480218 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.373736D+00 + MO Center= 9.2D-03, -1.2D+00, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.823473 2 H s 52 2.722933 4 H s + 33 -2.077413 2 H s 53 -2.035488 4 H s + 31 -2.022485 2 H s 51 -1.958512 4 H s + 30 1.189565 2 H s 50 1.152733 4 H s + 6 1.036238 1 Li s 98 0.873145 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.193006D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.637937 8 H s 41 0.630907 3 H s + 14 0.545721 1 Li s 44 0.527277 3 H px + 46 0.520912 3 H pz 151 -0.521125 8 H px + 153 -0.514565 8 H pz 42 -0.462933 3 H s + 73 -0.445590 5 Li s 131 -0.445302 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.584923D+00 + MO Center= 1.8D-01, 2.7D+00, 1.9D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.982611 5 Li s 123 -0.968725 7 Li s + 153 0.618705 8 H pz 151 -0.610492 8 H px + 46 0.590076 3 H pz 44 -0.582803 3 H px + 88 -0.331333 5 Li dzz 156 -0.326829 8 H pz + 141 0.323759 7 Li dxx 154 0.322663 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.633289D+00 + MO Center= 2.0D-01, 2.6D+00, 2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.587444 7 Li s 65 1.576691 5 Li s + 152 0.901693 8 H py 6 -0.877221 1 Li s + 45 0.788297 3 H py 88 -0.647526 5 Li dzz + 141 -0.645455 7 Li dxx 146 -0.640806 7 Li dzz + 83 -0.632552 5 Li dxx 144 -0.556172 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.754984D+00 + MO Center= 4.4D-02, -1.1D+00, 4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.262942 2 H s 52 -1.258331 4 H s + 35 -0.692019 2 H py 55 0.685218 4 H py + 123 -0.503069 7 Li s 38 0.497673 2 H py + 65 0.500062 5 Li s 58 -0.492930 4 H py + 56 0.434931 4 H pz 34 -0.429993 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.784096D+00 + MO Center= 6.2D-02, -5.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.090280 6 Li s 52 -0.882743 4 H s + 32 -0.877262 2 H s 10 0.691216 1 Li s + 55 0.642606 4 H py 102 -0.640446 6 Li s + 35 0.635668 2 H py 65 0.566768 5 Li s + 123 0.567989 7 Li s 14 0.496791 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.796413D+00 + MO Center= 1.5D-01, 2.6D+00, 1.6D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.652611 3 H pz 44 0.645422 3 H px + 153 0.625824 8 H pz 151 -0.618878 8 H px + 49 0.481360 3 H pz 47 -0.475990 3 H px + 156 -0.464059 8 H pz 154 0.459160 8 H px + 52 0.139667 4 H s 32 -0.135346 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.811683D+00 + MO Center= 1.4D-01, 1.9D+00, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.829879 3 H py 152 -0.795393 8 H py + 65 0.781828 5 Li s 123 0.775444 7 Li s + 48 -0.631136 3 H py 155 0.597728 8 H py + 6 0.563377 1 Li s 32 -0.539894 2 H s + 52 -0.541974 4 H s 98 0.397644 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.820023D+00 + MO Center= 2.4D-02, -1.1D+00, 6.1D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.314782 1 Li s 6 -1.111355 1 Li s + 102 -0.910207 6 Li s 54 0.733418 4 H px + 123 -0.720854 7 Li s 36 0.712189 2 H pz + 65 -0.712363 5 Li s 32 0.672372 2 H s + 52 0.667242 4 H s 7 -0.646040 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.830354D+00 + MO Center= 2.8D-02, -1.2D+00, 5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.831518 2 H pz 54 -0.821302 4 H px + 39 -0.623577 2 H pz 57 0.615339 4 H px + 9 -0.439414 1 Li pz 7 0.420854 1 Li px + 35 0.283967 2 H py 55 -0.283987 4 H py + 29 -0.275707 1 Li dzz 24 0.271225 1 Li dxx + + Vector 150 Occ=0.000000D+00 E= 3.909772D+00 + MO Center= 3.7D-02, -1.2D+00, 4.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.768130 2 H px 56 -0.761262 4 H pz + 37 -0.639013 2 H px 59 0.633098 4 H pz + 35 -0.517702 2 H py 55 0.519033 4 H py + 65 0.477862 5 Li s 123 -0.465472 7 Li s + 38 0.452297 2 H py 58 -0.452731 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.953193D+00 + MO Center= 9.5D-02, -1.2D+00, 6.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.201033 6 Li s 56 0.693222 4 H pz + 34 0.674141 2 H px 6 0.643861 1 Li s + 59 -0.613029 4 H pz 37 -0.596867 2 H px + 36 -0.496247 2 H pz 54 -0.480596 4 H px + 39 0.439291 2 H pz 57 0.425379 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.306911D+00 + MO Center= -3.1D-01, 7.8D-02, 2.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.177980 7 Li s 65 2.590963 5 Li s + 94 1.741502 6 Li s 118 -1.159077 7 Li s + 60 -0.955985 5 Li s 6 -0.927601 1 Li s + 119 0.928064 7 Li s 141 -0.816735 7 Li dxx + 144 -0.814600 7 Li dyy 146 -0.793954 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.308663D+00 + MO Center= 1.1D-01, 3.7D-01, -4.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.571463 5 Li s 123 -3.080612 7 Li s + 60 -1.237137 5 Li s 118 1.058185 7 Li s + 61 0.965403 5 Li s 86 -0.940755 5 Li dyy + 88 -0.941836 5 Li dzz 83 -0.930913 5 Li dxx + 131 -0.839245 7 Li s 119 -0.822134 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.335178D+00 + MO Center= -4.2D-01, -1.3D+00, -4.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.613932 1 Li s 94 -2.561167 6 Li s + 1 -1.266264 1 Li s 2 0.996358 1 Li s + 27 -0.938013 1 Li dyy 65 0.939700 5 Li s + 24 -0.920355 1 Li dxx 29 -0.921315 1 Li dzz + 14 0.876079 1 Li s 123 0.876524 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.376338D+00 + MO Center= 2.0D-01, -1.4D+00, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.177442 6 Li s 6 2.577733 1 Li s + 89 -1.211496 6 Li s 90 0.991408 6 Li s + 1 -0.970109 1 Li s 112 -0.862259 6 Li dxx + 117 -0.862304 6 Li dzz 115 -0.816096 6 Li dyy + 65 -0.804954 5 Li s 123 -0.801554 7 Li s + + Vector 156 Occ=0.000000D+00 E= 5.988909D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.599769 8 H s 41 1.585554 3 H s + 47 0.949757 3 H px 102 -0.952137 6 Li s + 154 0.948603 8 H px 49 0.937730 3 H pz + 156 0.936662 8 H pz 14 0.910954 1 Li s + 44 -0.821374 3 H px 151 -0.821048 8 H px alpha - beta orbital overlaps @@ -70486,62 +110327,62 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 12 15 16 17 20 18 19 - overlap 0.881 0.934 0.600 0.710 0.973 0.915 0.582 0.574 0.696 0.599 + overlap 0.881 0.934 0.600 0.711 0.973 0.914 0.581 0.577 0.700 0.599 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 18 23 27 26 24 25 29 29 30 - overlap 0.502 0.621 0.619 0.677 0.620 0.705 0.478 0.544 0.636 0.970 + beta 19 18 23 27 26 24 25 30 30 29 + overlap 0.500 0.617 0.590 0.648 0.637 0.702 0.484 0.560 0.611 0.971 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 35 33 36 38 37 40 39 - overlap 0.953 0.878 0.802 0.910 0.770 0.896 0.730 0.893 0.794 0.925 + overlap 0.952 0.879 0.769 0.921 0.722 0.848 0.711 0.824 0.788 0.921 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 48 47 46 50 49 - overlap 0.832 0.815 0.818 0.887 0.810 0.661 0.853 0.515 0.789 0.842 + overlap 0.840 0.823 0.821 0.888 0.794 0.666 0.856 0.507 0.787 0.837 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 57 56 55 58 54 59 60 - overlap 0.866 0.833 0.659 0.626 0.771 0.729 0.763 0.648 0.786 0.926 + overlap 0.866 0.830 0.658 0.628 0.773 0.727 0.766 0.647 0.785 0.927 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.798 0.786 0.903 0.910 0.982 0.981 0.971 0.982 0.822 0.865 + overlap 0.798 0.787 0.903 0.910 0.982 0.981 0.971 0.983 0.819 0.863 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.992 0.866 0.909 0.968 0.991 0.965 0.955 0.848 0.858 0.733 + overlap 0.992 0.864 0.908 0.969 0.991 0.965 0.956 0.846 0.854 0.733 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 86 87 84 85 89 88 91 - overlap 0.805 0.819 0.969 0.794 0.893 0.725 0.897 0.715 0.824 0.898 + overlap 0.805 0.820 0.969 0.793 0.895 0.725 0.900 0.713 0.822 0.906 alpha 91 92 93 94 95 96 97 98 99 100 beta 90 93 92 94 96 95 97 98 99 100 - overlap 0.743 0.766 0.641 0.994 0.958 0.987 0.970 0.992 0.982 0.982 + overlap 0.750 0.764 0.639 0.994 0.958 0.988 0.970 0.992 0.982 0.982 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.997 0.993 0.994 0.997 0.999 0.994 0.993 0.999 0.996 + overlap 0.995 0.997 0.993 0.994 0.997 0.999 0.993 0.993 0.999 0.996 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 116 114 115 117 118 119 120 - overlap 0.995 0.978 0.983 0.984 0.883 0.927 0.904 0.881 0.740 0.689 + overlap 0.995 0.978 0.983 0.983 0.884 0.928 0.904 0.882 0.740 0.688 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 123 122 124 122 126 127 129 128 130 - overlap 0.955 0.979 0.705 0.830 0.669 0.906 0.995 0.940 0.959 0.992 + overlap 0.953 0.979 0.705 0.828 0.669 0.906 0.995 0.931 0.950 0.992 alpha 131 132 133 134 135 136 137 138 139 140 @@ -70551,12 +110392,12 @@ task dft frequencies numerical alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.995 0.999 0.982 0.986 0.999 1.000 + overlap 1.000 0.999 0.999 0.999 0.995 0.999 0.981 0.986 0.999 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.984 0.988 0.995 0.999 1.000 + overlap 1.000 0.985 0.988 0.995 0.999 1.000 -------------------------- Expectation value of S2: @@ -70566,13 +110407,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.14170886 y = -0.75297327 z = -0.14395742 + x = -0.14169314 y = -0.75282768 z = -0.14394405 moments of inertia (a.u.) ------------------ - 425.853473743539 3.256603774447 117.401124265034 - 3.256603774447 517.938061086550 4.032482178794 - 117.401124265034 4.032482178794 421.377004977064 + 425.951124805834 3.258721141777 117.413872951718 + 3.258721141777 518.042008571838 4.034439197956 + 117.413872951718 4.034439197956 421.472513171938 Multipole analysis of the density --------------------------------- @@ -70581,20 +110422,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.775213 2.038452 0.219686 -1.482924 - 1 0 1 0 -0.222481 3.447515 3.482853 -7.152848 - 1 0 0 1 0.786791 2.054363 0.234085 -1.501657 + 1 1 0 0 0.775235 2.038426 0.219565 -1.482757 + 1 0 1 0 -0.222545 3.446422 3.482325 -7.151293 + 1 0 0 1 0.786809 2.054366 0.233958 -1.501515 - 2 2 0 0 -2.516343 -68.034863 -49.743994 115.262514 - 2 1 1 0 1.301767 0.523998 -0.873901 1.651670 - 2 1 0 1 -10.598021 20.155788 23.451263 -54.205072 - 2 0 2 0 -9.324514 -65.533322 -57.629350 113.838158 - 2 0 1 1 1.232855 0.592720 -0.851599 1.491734 - 2 0 0 2 -2.177523 -68.917095 -50.570894 117.310466 + 2 2 0 0 -2.515190 -68.047137 -49.748461 115.280407 + 2 1 1 0 1.301629 0.524662 -0.872866 1.649833 + 2 1 0 1 -10.596984 20.160418 23.449739 -54.207142 + 2 0 2 0 -9.319104 -65.534456 -57.629182 113.844534 + 2 0 1 1 1.232783 0.593410 -0.850671 1.490044 + 2 0 0 2 -2.176336 -68.929954 -50.575532 117.329151 Line search: - step= 1.00 grad=-1.4D-03 hess=-5.5D-05 energy= -29.694762 mode=negative - new step= 2.00 predicted energy= -29.696375 + step= 1.00 grad=-1.4D-03 hess=-5.8D-05 energy= -29.694755 mode=negative + new step= 2.00 predicted energy= -29.696366 -------- Step 16 @@ -70608,14 +110449,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.18844097 -1.47099863 -1.17964644 - 2 h 1.0000 -0.99419917 -1.21995617 1.13423438 - 3 h 1.0000 -0.11490508 2.74896596 -0.09833153 - 4 h 1.0000 1.12878519 -1.21078159 -1.01348364 - 5 li 3.0000 1.65932472 0.36363587 -2.13232570 - 6 li 3.0000 1.14813177 -1.52778866 1.12219800 - 7 li 3.0000 -2.10210327 0.34448147 1.69883437 - 8 h 1.0000 0.48815331 2.68263386 0.49748003 + 1 li 3.0000 -1.18835631 -1.47067483 -1.17956946 + 2 h 1.0000 -0.99534755 -1.22066225 1.13530035 + 3 h 1.0000 -0.11517280 2.74860225 -0.09858819 + 4 h 1.0000 1.12984560 -1.21150903 -1.01466207 + 5 li 3.0000 1.65943633 0.36437649 -2.13214950 + 6 li 3.0000 1.14806125 -1.52746009 1.12212502 + 7 li 3.0000 -2.10193973 0.34522667 1.69895499 + 8 h 1.0000 0.48821970 2.68229290 0.49754833 Atomic Mass ----------- @@ -70624,13 +110465,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.1094101914 + Effective nuclear repulsion energy (a.u.) 17.1077803686 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.7790428456 -7.3154086141 -1.8007578190 + -1.7779494628 -7.3073274385 -1.7996208688 NWChem DFT Module @@ -70664,9 +110505,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -70690,7 +110531,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -70702,1981 +110543,3185 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1194.9 - Time prior to 1st pass: 1194.9 + Time after variat. SCF: 81.6 + Time prior to 1st pass: 81.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6960267398 -4.68D+01 6.87D-04 5.96D-05 1199.0 - 1.73D-04 4.01D-05 - d= 0,ls=0.0,diis 2 -29.6961509322 -1.24D-04 7.23D-04 3.62D-05 1202.8 - 5.64D-05 2.62D-05 - d= 0,ls=0.0,diis 3 -29.6961968107 -4.59D-05 2.44D-04 6.86D-06 1206.9 - 3.20D-05 3.13D-06 - d= 0,ls=0.0,diis 4 -29.6962109892 -1.42D-05 1.81D-04 3.23D-06 1210.9 - 2.11D-05 1.48D-06 - d= 0,ls=0.0,diis 5 -29.6962205902 -9.60D-06 1.32D-04 1.10D-06 1215.0 - 1.31D-05 3.37D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -29.6962243669 -3.78D-06 9.44D-05 6.52D-07 1219.1 - 9.21D-06 1.86D-07 - d= 0,ls=0.0,diis 7 -29.6962264675 -2.10D-06 6.07D-05 2.47D-07 1223.2 - 5.83D-06 6.83D-08 - d= 0,ls=0.0,diis 8 -29.6962261918 2.76D-07 4.41D-05 4.77D-07 1227.3 - 3.82D-06 2.18D-07 - d= 0,ls=0.0,diis 9 -29.6962273081 -1.12D-06 4.77D-05 8.08D-08 1231.4 - 2.94D-06 1.02D-08 - d= 0,ls=0.0,diis 10 -29.6962277271 -4.19D-07 5.94D-05 5.28D-08 1235.6 - 5.52D-06 1.57D-08 - d= 0,ls=0.0,diis 11 -29.6962281063 -3.79D-07 1.60D-05 4.75D-09 1239.6 - 1.23D-06 1.45D-09 - d= 0,ls=0.0,diis 12 -29.6962281446 -3.82D-08 1.00D-05 1.90D-09 1243.7 - 8.71D-07 5.94D-10 - d= 0,ls=0.0,diis 13 -29.6962281559 -1.14D-08 4.50D-06 5.38D-10 1247.7 - 5.31D-07 1.46D-10 + d= 0,ls=0.0,diis 1 -29.6960229525 -4.68D+01 6.86D-04 5.94D-05 81.9 + 1.70D-04 3.98D-05 + d= 0,ls=0.0,diis 2 -29.6961451875 -1.22D-04 7.19D-04 3.65D-05 82.2 + 5.63D-05 2.65D-05 + d= 0,ls=0.0,diis 3 -29.6961916781 -4.65D-05 2.42D-04 6.77D-06 82.4 + 3.18D-05 3.06D-06 + d= 0,ls=0.0,diis 4 -29.6962057051 -1.40D-05 1.81D-04 3.24D-06 82.6 + 2.14D-05 1.48D-06 + d= 0,ls=0.0,diis 5 -29.6962153870 -9.68D-06 1.33D-04 1.08D-06 82.8 + 1.31D-05 3.28D-07 + d= 0,ls=0.0,diis 6 -29.6962191705 -3.78D-06 9.32D-05 6.58D-07 83.1 + 9.07D-06 1.89D-07 + d= 0,ls=0.0,diis 7 -29.6962212791 -2.11D-06 9.84D-05 2.45D-07 83.3 + 9.37D-06 6.66D-08 + d= 0,ls=0.0,diis 8 -29.6962226166 -1.34D-06 3.35D-05 4.62D-08 83.5 + 2.22D-06 1.20D-08 + d= 0,ls=0.0,diis 9 -29.6962228347 -2.18D-07 3.37D-05 2.07D-08 83.8 + 2.44D-06 4.56D-09 + d= 0,ls=0.0,diis 10 -29.6962229508 -1.16D-07 1.12D-05 3.12D-09 84.0 + 9.82D-07 8.87D-10 + d= 0,ls=0.0,diis 11 -29.6962229701 -1.93D-08 5.88D-06 8.06D-10 84.2 + 6.45D-07 3.12D-10 - Total DFT energy = -29.696228155949 - One electron energy = -72.940465259579 - Coulomb energy = 31.959268958437 - Exchange-Corr. energy = -5.824442046193 - Nuclear repulsion energy = 17.109410191386 + Total DFT energy = -29.696222970118 + One electron energy = -72.937057268629 + Coulomb energy = 31.957364152479 + Exchange-Corr. energy = -5.824310222602 + Nuclear repulsion energy = 17.107780368634 - Numeric. integr. density = 14.999998507940 + Numeric. integr. density = 14.999998723683 - Total iterative time = 52.8s + Total iterative time = 2.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781824D+00 + Vector 1 Occ=1.000000D+00 E=-1.781848D+00 MO Center= -2.1D+00, 3.5D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587259 7 Li s 119 0.435941 7 Li s + 118 0.587259 7 Li s 119 0.435942 7 Li s + 123 0.092442 7 Li s 144 -0.036658 7 Li dyy + 146 -0.036428 7 Li dzz 141 -0.036217 7 Li dxx + 73 0.034109 5 Li s 131 -0.026289 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.781329D+00 - MO Center= 1.7D+00, 3.6D-01, -2.1D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781352D+00 + MO Center= 1.7D+00, 3.7D-01, -2.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587270 5 Li s 61 0.435928 5 Li s + 60 0.587270 5 Li s 61 0.435929 5 Li s + 65 0.092589 5 Li s 86 -0.036682 5 Li dyy + 83 -0.036413 5 Li dxx 88 -0.036260 5 Li dzz + 131 0.034137 7 Li s 73 -0.026409 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.769068D+00 + Vector 3 Occ=1.000000D+00 E=-1.769120D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587401 6 Li s 90 0.434218 6 Li s + 89 0.587402 6 Li s 90 0.434213 6 Li s + 94 0.105397 6 Li s 112 -0.041836 6 Li dxx + 117 -0.041817 6 Li dzz 115 -0.040161 6 Li dyy + 102 -0.036330 6 Li s 98 0.025265 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758797D+00 + Vector 4 Occ=1.000000D+00 E=-1.758829D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588099 1 Li s 2 0.431906 1 Li s + 1 0.588099 1 Li s 2 0.431911 1 Li s + 6 0.115502 1 Li s 24 -0.046512 1 Li dxx + 29 -0.046467 1 Li dzz 27 -0.045060 1 Li dyy + 14 -0.032630 1 Li s 10 0.029314 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.867524D-01 - MO Center= 1.9D-01, 2.7D+00, 2.0D-01, r^2= 9.9D-01 + Vector 5 Occ=1.000000D+00 E=-3.867363D-01 + MO Center= 1.8D-01, 2.7D+00, 2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245546 8 H s 41 0.241872 3 H s - 42 0.201348 3 H s 149 0.191316 8 H s - 40 0.180373 3 H s 147 0.180275 8 H s + 148 0.245546 8 H s 41 0.241857 3 H s + 42 0.201428 3 H s 149 0.191348 8 H s + 40 0.180335 3 H s 147 0.180235 8 H s + 14 -0.122460 1 Li s 73 0.093353 5 Li s + 131 0.093180 7 Li s 102 -0.058407 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.890874D-01 + Vector 6 Occ=1.000000D+00 E=-2.890355D-01 MO Center= 3.3D-02, -1.1D+00, 4.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.232627 2 H s 52 0.231210 4 H s - 94 0.224417 6 Li s 6 0.180060 1 Li s - 31 0.168892 2 H s 51 0.167389 4 H s + 32 0.232564 2 H s 52 0.231137 4 H s + 94 0.224436 6 Li s 6 0.179909 1 Li s + 31 0.168867 2 H s 51 0.167359 4 H s + 123 0.127104 7 Li s 65 0.124345 5 Li s + 30 0.112204 2 H s 50 0.111176 4 H s - Vector 7 Occ=1.000000D+00 E=-2.539746D-01 + Vector 7 Occ=1.000000D+00 E=-2.540024D-01 MO Center= 6.7D-02, -1.1D+00, 4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.282385 4 H s 32 0.279849 2 H s - 51 -0.191341 4 H s 31 0.189975 2 H s - 123 0.161156 7 Li s 65 -0.160219 5 Li s + 52 -0.282302 4 H s 32 0.279767 2 H s + 51 -0.191333 4 H s 31 0.189963 2 H s + 123 0.161093 7 Li s 65 -0.160160 5 Li s + 50 -0.123685 4 H s 30 0.122810 2 H s + 97 0.070036 6 Li pz 95 -0.068592 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.588690D-01 - MO Center= -1.1D+00, 4.3D-02, -1.1D+00, r^2= 1.0D+01 + Vector 8 Occ=1.000000D+00 E=-1.588793D-01 + MO Center= -1.1D+00, 4.4D-02, -1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.591451 6 Li s 14 -0.443477 1 Li s - 10 -0.409261 1 Li s 6 -0.218283 1 Li s - 94 0.195100 6 Li s 65 -0.174018 5 Li s - 69 -0.172379 5 Li s 123 -0.171039 7 Li s - 127 -0.170304 7 Li s + 102 0.589633 6 Li s 14 -0.442082 1 Li s + 10 -0.409559 1 Li s 6 -0.218073 1 Li s + 94 0.195064 6 Li s 65 -0.173846 5 Li s + 69 -0.172276 5 Li s 123 -0.170859 7 Li s + 127 -0.170200 7 Li s 98 0.134948 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.404856D-01 + Vector 9 Occ=0.000000D+00 E=-1.404864D-01 MO Center= -8.6D-01, 1.1D+00, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.535180 5 Li s 127 -0.518969 7 Li s - 131 -0.513950 7 Li s 69 0.455265 5 Li s - 123 -0.267082 7 Li s 65 0.239805 5 Li s - 33 0.160031 2 H s 124 0.152603 7 Li px + 73 0.536796 5 Li s 127 -0.519053 7 Li s + 131 -0.515659 7 Li s 69 0.455212 5 Li s + 123 -0.266926 7 Li s 65 0.239580 5 Li s + 33 0.159673 2 H s 124 0.152419 7 Li px + 68 -0.144666 5 Li pz 53 -0.143207 4 H s - Vector 10 Occ=0.000000D+00 E=-1.390740D-01 - MO Center= 1.4D+00, -2.7D-03, 8.7D-01, r^2= 1.6D+01 + Vector 10 Occ=0.000000D+00 E=-1.390771D-01 + MO Center= 1.4D+00, -6.2D-04, 8.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.936457 6 Li s 14 -0.412639 1 Li s - 69 0.388432 5 Li s 127 0.310346 7 Li s - 94 0.293465 6 Li s 10 0.208847 1 Li s - 131 -0.201036 7 Li s 43 -0.182910 3 H s - 65 0.166592 5 Li s 101 0.164333 6 Li pz + 102 0.934888 6 Li s 14 -0.413652 1 Li s + 69 0.388253 5 Li s 127 0.309899 7 Li s + 94 0.293112 6 Li s 10 0.209533 1 Li s + 131 -0.200106 7 Li s 43 -0.183032 3 H s + 65 0.166605 5 Li s 101 0.164497 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.219413D-01 - MO Center= -4.2D-02, -1.8D+00, -6.4D-02, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.219244D-01 + MO Center= -3.9D-02, -1.8D+00, -6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.034695 1 Li s 102 0.987575 6 Li s - 73 -0.918832 5 Li s 131 -0.900881 7 Li s - 10 0.444709 1 Li s 98 0.334942 6 Li s - 69 -0.236772 5 Li s 127 -0.230746 7 Li s - 33 -0.202048 2 H s 53 -0.197477 4 H s + 14 1.034775 1 Li s 102 0.993339 6 Li s + 73 -0.921779 5 Li s 131 -0.903703 7 Li s + 10 0.444511 1 Li s 98 0.334676 6 Li s + 69 -0.236685 5 Li s 127 -0.230657 7 Li s + 33 -0.202013 2 H s 53 -0.197442 4 H s - Vector 12 Occ=0.000000D+00 E=-1.137996D-01 - MO Center= 4.6D-01, 1.2D-02, 4.2D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.138008D-01 + MO Center= 4.5D-01, 1.3D-02, 4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.988146 5 Li s 131 -0.992640 7 Li s - 33 0.319683 2 H s 53 -0.319369 4 H s - 70 0.310381 5 Li px 130 -0.303323 7 Li pz - 128 -0.265364 7 Li px 72 0.253602 5 Li pz - 69 0.240662 5 Li s 127 -0.239586 7 Li s + 73 0.993503 5 Li s 131 -0.997934 7 Li s + 33 0.318912 2 H s 53 -0.318594 4 H s + 70 0.310906 5 Li px 130 -0.303860 7 Li pz + 128 -0.265361 7 Li px 72 0.253609 5 Li pz + 69 0.239874 5 Li s 127 -0.238806 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.127027D-01 - MO Center= -7.4D-02, -1.0D+00, -6.4D-02, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.127197D-01 + MO Center= -7.7D-02, -1.0D+00, -6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.019606 1 Li s 102 -0.737059 6 Li s - 150 0.220224 8 H s 12 -0.212464 1 Li py - 130 0.213438 7 Li pz 99 -0.204042 6 Li px - 70 0.201929 5 Li px 101 -0.199811 6 Li pz - 15 0.189623 1 Li px 17 0.182182 1 Li pz + 14 1.019430 1 Li s 102 -0.734858 6 Li s + 150 0.221025 8 H s 130 0.213903 7 Li pz + 12 -0.212390 1 Li py 99 -0.203534 6 Li px + 70 0.202430 5 Li px 101 -0.199336 6 Li pz + 15 0.189996 1 Li px 17 0.182577 1 Li pz - Vector 14 Occ=0.000000D+00 E=-9.923860D-02 + Vector 14 Occ=0.000000D+00 E=-9.923505D-02 MO Center= 6.6D-01, 4.0D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.198833 1 Li s 102 -1.700525 6 Li s - 150 -1.099007 8 H s 43 0.994681 3 H s - 98 0.738124 6 Li s 10 -0.590584 1 Li s - 104 -0.488514 6 Li py 73 -0.418000 5 Li s - 131 -0.408131 7 Li s 15 0.357194 1 Li px + 14 2.197601 1 Li s 102 -1.680435 6 Li s + 150 -1.099806 8 H s 43 0.995656 3 H s + 98 0.738321 6 Li s 10 -0.591413 1 Li s + 104 -0.485567 6 Li py 73 -0.426984 5 Li s + 131 -0.416969 7 Li s 15 0.355763 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.084179D-02 - MO Center= -2.2D-01, -1.2D+00, -1.2D-01, r^2= 3.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.081618D-02 + MO Center= -2.2D-01, -1.2D+00, -1.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.878763 5 Li s 131 -0.867417 7 Li s - 129 0.419589 7 Li py 71 -0.398397 5 Li py - 69 -0.394869 5 Li s 127 0.382413 7 Li s - 133 0.365204 7 Li py 75 -0.357913 5 Li py - 33 0.338432 2 H s 53 -0.319784 4 H s + 73 0.894330 5 Li s 131 -0.882707 7 Li s + 129 0.421022 7 Li py 71 -0.399663 5 Li py + 69 -0.396104 5 Li s 127 0.383554 7 Li s + 133 0.363764 7 Li py 75 -0.356541 5 Li py + 33 0.339609 2 H s 53 -0.320806 4 H s - Vector 16 Occ=0.000000D+00 E=-8.767734D-02 + Vector 16 Occ=0.000000D+00 E=-8.766034D-02 MO Center= 1.7D-01, 1.9D+00, 1.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.688409 1 Li s 131 -1.297948 7 Li s - 73 -1.249409 5 Li s 150 -0.789050 8 H s - 102 -0.710386 6 Li s 127 0.652349 7 Li s - 69 0.629618 5 Li s 98 0.552177 6 Li s - 43 0.516569 3 H s 16 0.509193 1 Li py + 14 2.675749 1 Li s 131 -1.308642 7 Li s + 73 -1.259551 5 Li s 150 -0.790792 8 H s + 102 -0.678328 6 Li s 127 0.652766 7 Li s + 69 0.629879 5 Li s 98 0.557101 6 Li s + 43 0.518783 3 H s 16 0.506471 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.795947D-02 + Vector 17 Occ=0.000000D+00 E=-7.793661D-02 MO Center= 1.6D+00, -1.6D+00, 1.6D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.748419 6 Li s 14 5.235257 1 Li s - 98 1.455192 6 Li s 103 0.644495 6 Li px - 105 0.635295 6 Li pz 15 0.586254 1 Li px - 17 0.582955 1 Li pz 10 -0.502046 1 Li s - 12 -0.467213 1 Li py 104 -0.430242 6 Li py + 102 5.956559 6 Li s 14 -5.411080 1 Li s + 98 -1.456996 6 Li s 103 -0.678895 6 Li px + 105 -0.669290 6 Li pz 15 -0.608574 1 Li px + 17 -0.605401 1 Li pz 10 0.496393 1 Li s + 12 0.469387 1 Li py 104 0.452109 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.638840D-02 - MO Center= -5.6D-01, -9.2D-01, -5.4D-01, r^2= 3.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.637662D-02 + MO Center= -5.6D-01, -9.2D-01, -5.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.179718 1 Li s 131 -3.258247 7 Li s - 73 -3.217528 5 Li s 33 -1.237228 2 H s - 53 -1.235787 4 H s 102 1.206973 6 Li s - 127 0.907889 7 Li s 69 0.899317 5 Li s - 150 -0.773692 8 H s 134 0.769351 7 Li pz + 14 5.138627 1 Li s 131 -3.268670 7 Li s + 73 -3.227727 5 Li s 102 1.271058 6 Li s + 33 -1.238935 2 H s 53 -1.237542 4 H s + 127 0.910716 7 Li s 69 0.902203 5 Li s + 150 -0.776244 8 H s 134 0.765364 7 Li pz - Vector 19 Occ=0.000000D+00 E=-7.116268D-02 - MO Center= 4.9D-01, -5.3D-01, 5.7D-01, r^2= 4.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.109860D-02 + MO Center= 5.0D-01, -5.4D-01, 5.7D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.156264 4 H s 33 1.144136 2 H s - 103 0.906614 6 Li px 105 -0.903070 6 Li pz - 127 -0.790675 7 Li s 69 0.770162 5 Li s - 131 0.723493 7 Li s 73 -0.692807 5 Li s - 130 0.647012 7 Li pz 70 -0.610660 5 Li px + 53 -1.165317 4 H s 33 1.153260 2 H s + 103 0.903262 6 Li px 105 -0.899155 6 Li pz + 127 -0.793147 7 Li s 131 0.783179 7 Li s + 69 0.772461 5 Li s 73 -0.749846 5 Li s + 130 0.649651 7 Li pz 70 -0.613136 5 Li px - Vector 20 Occ=0.000000D+00 E=-7.040291D-02 - MO Center= -1.3D+00, 7.4D-01, -1.3D+00, r^2= 4.5D+01 + Vector 20 Occ=0.000000D+00 E=-7.033693D-02 + MO Center= -1.4D+00, 7.3D-01, -1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.881541 6 Li s 14 -3.375527 1 Li s - 131 -1.932527 7 Li s 73 -1.922757 5 Li s - 150 1.288486 8 H s 43 -1.219605 3 H s - 104 1.156745 6 Li py 105 -0.699854 6 Li pz - 103 -0.694810 6 Li px 16 -0.605393 1 Li py + 102 5.778454 6 Li s 14 -3.238393 1 Li s + 73 -1.944271 5 Li s 131 -1.953419 7 Li s + 150 1.294803 8 H s 43 -1.225753 3 H s + 104 1.139784 6 Li py 105 -0.682063 6 Li pz + 103 -0.677122 6 Li px 16 -0.595054 1 Li py - Vector 21 Occ=0.000000D+00 E=-6.773224D-02 + Vector 21 Occ=0.000000D+00 E=-6.766748D-02 MO Center= -3.9D-01, -1.7D+00, -3.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.136328 6 Li s 73 -1.743538 5 Li s - 131 -1.629647 7 Li s 104 1.442907 6 Li py - 10 -1.432898 1 Li s 76 -0.801454 5 Li pz - 132 -0.796157 7 Li px 16 -0.778661 1 Li py - 12 -0.589778 1 Li py 70 -0.575046 5 Li px + 102 4.230824 6 Li s 73 -1.865080 5 Li s + 131 -1.743139 7 Li s 104 1.454536 6 Li py + 10 -1.440738 1 Li s 76 -0.813065 5 Li pz + 132 -0.807241 7 Li px 16 -0.745510 1 Li py + 12 -0.592073 1 Li py 70 -0.580548 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.697228D-02 - MO Center= -4.6D-02, 2.4D+00, -3.8D-02, r^2= 4.7D+01 + Vector 22 Occ=0.000000D+00 E=-6.688157D-02 + MO Center= -8.6D-02, 2.4D+00, -8.0D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.018269 5 Li s 131 -1.921185 7 Li s - 69 -0.956370 5 Li s 127 0.953148 7 Li s - 76 0.670554 5 Li pz 132 -0.665861 7 Li px - 17 -0.608651 1 Li pz 15 0.583907 1 Li px - 133 -0.586273 7 Li py 75 0.565278 5 Li py + 73 2.237487 5 Li s 131 -2.145616 7 Li s + 69 -0.978251 5 Li s 127 0.975041 7 Li s + 76 0.692051 5 Li pz 132 -0.686196 7 Li px + 17 -0.560278 1 Li pz 133 -0.548470 7 Li py + 15 0.537078 1 Li px 75 0.528021 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.351280D-02 - MO Center= 1.3D+00, 1.4D-01, 1.3D+00, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-6.334244D-02 + MO Center= 1.3D+00, 1.2D-01, 1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.090210 1 Li s 73 -7.866375 5 Li s - 131 -7.874940 7 Li s 10 2.450487 1 Li s - 134 1.619842 7 Li pz 74 1.521685 5 Li px - 16 1.455036 1 Li py 76 -1.444301 5 Li pz - 132 -1.375190 7 Li px 150 -1.332384 8 H s + 14 14.521727 1 Li s 73 -7.717249 5 Li s + 131 -7.717602 7 Li s 10 2.460883 1 Li s + 134 1.572714 7 Li pz 74 1.467959 5 Li px + 76 -1.432406 5 Li pz 16 1.413096 1 Li py + 150 -1.378096 8 H s 132 -1.354249 7 Li px - Vector 24 Occ=0.000000D+00 E=-6.275209D-02 - MO Center= -6.7D-01, 7.2D-01, -6.9D-01, r^2= 4.8D+01 + Vector 24 Occ=0.000000D+00 E=-6.265319D-02 + MO Center= -6.5D-01, 7.0D-01, -6.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.531545 6 Li pz 103 1.468509 6 Li px - 132 1.324549 7 Li px 74 -1.209468 5 Li px - 76 -1.211128 5 Li pz 134 1.085631 7 Li pz - 131 1.059460 7 Li s 15 -0.876095 1 Li px - 127 0.860285 7 Li s 17 0.811646 1 Li pz + 105 -1.521849 6 Li pz 103 1.453698 6 Li px + 132 1.327545 7 Li px 76 -1.205883 5 Li pz + 74 -1.187400 5 Li px 131 1.115798 7 Li s + 134 1.056091 7 Li pz 15 -0.872264 1 Li px + 127 0.862047 7 Li s 17 0.802489 1 Li pz - Vector 25 Occ=0.000000D+00 E=-5.949547D-02 - MO Center= -6.7D-01, -8.8D-01, -6.7D-01, r^2= 6.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.933177D-02 + MO Center= -7.0D-01, -9.2D-01, -7.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.718972 1 Li s 98 1.443677 6 Li s - 104 1.282343 6 Li py 69 -1.156981 5 Li s - 127 -1.143416 7 Li s 16 -1.048043 1 Li py - 15 0.974839 1 Li px 17 0.915544 1 Li pz - 33 -0.892298 2 H s 53 -0.883308 4 H s + 10 1.791985 1 Li s 98 1.439017 6 Li s + 104 1.246418 6 Li py 69 -1.175317 5 Li s + 127 -1.162046 7 Li s 16 -1.086842 1 Li py + 15 1.037148 1 Li px 17 0.974838 1 Li pz + 33 -0.901782 2 H s 53 -0.892754 4 H s - Vector 26 Occ=0.000000D+00 E=-5.746188D-02 - MO Center= -7.8D-01, -2.4D+00, -8.6D-01, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.730235D-02 + MO Center= -7.9D-01, -2.4D+00, -8.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.452001 1 Li pz 15 2.412405 1 Li px - 105 1.791064 6 Li pz 103 -1.704995 6 Li px - 76 1.009555 5 Li pz 132 -0.926649 7 Li px - 72 0.642772 5 Li pz 128 -0.621204 7 Li px - 101 0.389759 6 Li pz 69 0.372566 5 Li s + 17 -2.494567 1 Li pz 15 2.454780 1 Li px + 105 1.752404 6 Li pz 103 -1.664658 6 Li px + 76 0.947211 5 Li pz 132 -0.860932 7 Li px + 72 0.638101 5 Li pz 128 -0.614340 7 Li px + 131 0.509265 7 Li s 69 0.388833 5 Li s - Vector 27 Occ=0.000000D+00 E=-5.693631D-02 - MO Center= 2.5D-01, 1.8D-01, 2.9D-01, r^2= 5.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.685849D-02 + MO Center= 2.0D-01, 2.5D-01, 2.6D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.632446 6 Li s 131 -4.777197 7 Li s - 73 -4.738574 5 Li s 14 -3.183696 1 Li s - 150 2.439379 8 H s 43 -2.294949 3 H s - 103 -1.784599 6 Li px 105 -1.688019 6 Li pz - 132 -1.355827 7 Li px 76 -1.316812 5 Li pz + 102 12.566079 6 Li s 131 -4.793303 7 Li s + 73 -4.764934 5 Li s 14 -3.061841 1 Li s + 150 2.421672 8 H s 43 -2.283493 3 H s + 103 -1.774404 6 Li px 105 -1.673166 6 Li pz + 132 -1.371932 7 Li px 76 -1.332052 5 Li pz - Vector 28 Occ=0.000000D+00 E=-5.247554D-02 - MO Center= -4.8D-01, -1.0D+00, -4.8D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.225926D-02 + MO Center= -4.5D-01, -1.0D+00, -4.5D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.840665 6 Li s 73 -5.567067 5 Li s - 131 -5.548537 7 Li s 14 -3.133462 1 Li s - 103 -2.749670 6 Li px 105 -2.686817 6 Li pz - 104 2.028604 6 Li py 16 1.856851 1 Li py - 15 -1.804198 1 Li px 17 -1.787823 1 Li pz + 102 14.021945 6 Li s 73 -5.254939 5 Li s + 131 -5.230491 7 Li s 14 -2.960243 1 Li s + 103 -2.621040 6 Li px 105 -2.561775 6 Li pz + 104 1.966782 6 Li py 16 1.786258 1 Li py + 15 -1.754849 1 Li px 17 -1.740057 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.874233D-02 - MO Center= -1.8D+00, -1.8D+00, -1.8D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.850853D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.217683 1 Li s 73 -8.559443 5 Li s - 102 8.489273 6 Li s 131 -8.483926 7 Li s - 16 2.571630 1 Li py 15 2.149367 1 Li px - 17 2.097283 1 Li pz 104 2.054473 6 Li py - 76 -2.023503 5 Li pz 132 -2.014535 7 Li px + 14 9.470402 1 Li s 73 -8.515768 5 Li s + 131 -8.434554 7 Li s 102 8.149761 6 Li s + 16 2.631166 1 Li py 15 2.154694 1 Li px + 17 2.101615 1 Li pz 104 2.000136 6 Li py + 76 -1.975446 5 Li pz 132 -1.965254 7 Li px - Vector 30 Occ=0.000000D+00 E=-4.689652D-02 - MO Center= -5.3D-02, -1.2D+00, -7.5D-02, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.644617D-02 + MO Center= -2.3D-02, -1.3D+00, -4.3D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.859855 5 Li s 131 -3.778801 7 Li s - 74 -1.572769 5 Li px 134 1.575590 7 Li pz - 76 1.257486 5 Li pz 132 -1.206469 7 Li px - 133 -0.872700 7 Li py 75 0.837035 5 Li py - 53 -0.428464 4 H s 33 0.420328 2 H s + 73 3.316886 5 Li s 131 -3.231587 7 Li s + 74 -1.444242 5 Li px 134 1.445168 7 Li pz + 76 1.181807 5 Li pz 132 -1.131326 7 Li px + 133 -0.944118 7 Li py 75 0.908417 5 Li py + 53 -0.449248 4 H s 33 0.441393 2 H s - Vector 31 Occ=0.000000D+00 E=-4.177616D-02 - MO Center= 1.8D-01, -2.9D-01, 1.7D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-4.127520D-02 + MO Center= 1.8D-01, -2.7D-01, 1.7D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.116543 6 Li s 131 -18.954331 7 Li s - 73 -18.743059 5 Li s 14 18.214991 1 Li s - 75 3.464565 5 Li py 133 3.469788 7 Li py - 134 3.116828 7 Li pz 74 3.011584 5 Li px - 16 2.979661 1 Li py 103 -2.906289 6 Li px + 102 19.845667 6 Li s 131 -18.840807 7 Li s + 73 -18.602451 5 Li s 14 18.230224 1 Li s + 75 3.445038 5 Li py 133 3.454438 7 Li py + 134 3.092223 7 Li pz 74 2.983863 5 Li px + 16 2.943038 1 Li py 103 -2.854899 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.984226D-02 - MO Center= -1.1D-01, -1.8D+00, -1.5D-01, r^2= 5.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.963014D-02 + MO Center= -1.0D-01, -1.8D+00, -1.4D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.259187 5 Li s 131 -19.006272 7 Li s - 15 -5.190322 1 Li px 17 5.214657 1 Li pz - 75 -3.357876 5 Li py 133 3.292695 7 Li py - 74 -2.814073 5 Li px 134 2.782148 7 Li pz - 127 -2.695462 7 Li s 69 2.681441 5 Li s + 73 18.697204 5 Li s 131 -18.419641 7 Li s + 15 -5.047453 1 Li px 17 5.072216 1 Li pz + 75 -3.251166 5 Li py 133 3.181386 7 Li py + 69 2.747694 5 Li s 127 -2.760740 7 Li s + 74 -2.710364 5 Li px 134 2.674657 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.414774D-02 - MO Center= -3.9D-01, -7.3D-01, -1.4D-01, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.351455D-02 + MO Center= -4.2D-01, -7.3D-01, -1.3D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.322723 1 Li s 102 -26.032242 6 Li s - 16 5.303121 1 Li py 104 -3.887132 6 Li py - 131 -3.453032 7 Li s 134 3.441651 7 Li pz - 17 3.403080 1 Li pz 103 3.219764 6 Li px - 74 2.914283 5 Li px 15 2.884603 1 Li px + 14 29.940170 1 Li s 102 -23.758835 6 Li s + 16 5.232384 1 Li py 104 -3.840395 6 Li py + 134 3.419798 7 Li pz 131 -3.383562 7 Li s + 17 3.031325 1 Li pz 74 2.837274 5 Li px + 103 2.822153 6 Li px 15 2.467432 1 Li px - Vector 34 Occ=0.000000D+00 E=-3.371429D-02 - MO Center= 1.1D+00, -1.3D-01, 8.7D-01, r^2= 7.4D+01 + Vector 34 Occ=0.000000D+00 E=-3.311961D-02 + MO Center= 1.1D+00, -1.7D-01, 8.0D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.183802 5 Li s 131 -9.635149 7 Li s - 74 -4.685216 5 Li px 134 4.262578 7 Li pz - 15 -4.134723 1 Li px 17 3.772427 1 Li pz - 105 -2.754039 6 Li pz 103 2.333624 6 Li px - 14 -2.245375 1 Li s 102 1.659624 6 Li s + 73 8.913568 5 Li s 131 -8.321110 7 Li s + 74 -4.559780 5 Li px 134 4.079535 7 Li pz + 15 -3.949155 1 Li px 17 3.578576 1 Li pz + 105 -2.976424 6 Li pz 103 2.554853 6 Li px + 14 -2.381700 1 Li s 102 1.747281 6 Li s - Vector 35 Occ=0.000000D+00 E=-2.952616D-02 - MO Center= 1.5D+00, -1.1D+00, 1.5D+00, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.905630D-02 + MO Center= 1.3D+00, -1.1D+00, 1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.559795 1 Li s 102 -31.556486 6 Li s - 105 6.685240 6 Li pz 103 6.447247 6 Li px - 17 6.336299 1 Li pz 15 6.253122 1 Li px - 131 -2.210531 7 Li s 10 -2.112812 1 Li s - 98 2.073943 6 Li s 43 -1.210758 3 H s + 14 34.605502 1 Li s 102 -30.732458 6 Li s + 105 6.448789 6 Li pz 17 6.309373 1 Li pz + 15 6.253832 1 Li px 103 6.281540 6 Li px + 131 -2.449189 7 Li s 10 -2.416771 1 Li s + 98 2.281540 6 Li s 99 -1.133140 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.844529D-02 - MO Center= -6.8D-01, 1.5D+00, -6.9D-01, r^2= 9.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.774880D-02 + MO Center= -6.9D-01, 1.5D+00, -6.8D-01, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.625082 5 Li s 131 -26.506461 7 Li s - 76 5.864205 5 Li pz 132 -5.803067 7 Li px - 103 -5.069839 6 Li px 105 4.760090 6 Li pz - 75 -4.369542 5 Li py 133 4.300972 7 Li py - 134 3.301339 7 Li pz 74 -3.187966 5 Li px + 73 27.071886 5 Li s 131 -26.930775 7 Li s + 76 5.931903 5 Li pz 132 -5.863726 7 Li px + 103 -4.909317 6 Li px 105 4.706581 6 Li pz + 75 -4.363763 5 Li py 133 4.295582 7 Li py + 134 3.513010 7 Li pz 74 -3.398668 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.554908D-02 - MO Center= -7.4D-01, -7.4D-01, -6.9D-01, r^2= 5.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.525938D-02 + MO Center= -4.3D-01, -7.4D-01, -3.7D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.685882 6 Li s 73 -8.834818 5 Li s - 131 -8.753837 7 Li s 14 4.507072 1 Li s - 127 -4.199260 7 Li s 69 -4.068961 5 Li s - 103 -2.536099 6 Li px 105 -2.465523 6 Li pz - 104 2.375839 6 Li py 33 2.019073 2 H s + 102 15.718822 6 Li s 73 -8.739637 5 Li s + 131 -8.619150 7 Li s 127 -4.231812 7 Li s + 69 -4.092012 5 Li s 103 -2.913340 6 Li px + 105 -2.839119 6 Li pz 104 2.437488 6 Li py + 14 2.215066 1 Li s 33 2.034043 2 H s - Vector 38 Occ=0.000000D+00 E=-2.385397D-02 - MO Center= -1.6D-01, 2.3D-01, -1.7D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.359055D-02 + MO Center= -1.4D-01, 3.2D-01, -1.5D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.946994 7 Li s 73 5.885225 5 Li s - 15 -4.312681 1 Li px 17 3.852114 1 Li pz - 69 -3.649943 5 Li s 127 3.621185 7 Li s - 75 -2.298777 5 Li py 133 2.300165 7 Li py - 13 -2.262212 1 Li pz 102 2.060595 6 Li s + 131 -7.222069 7 Li s 73 7.186066 5 Li s + 15 -4.578008 1 Li px 17 4.046529 1 Li pz + 69 -3.642003 5 Li s 127 3.598499 7 Li s + 75 -2.507140 5 Li py 133 2.503535 7 Li py + 102 2.287709 6 Li s 14 -2.232052 1 Li s - Vector 39 Occ=0.000000D+00 E=-2.290245D-02 - MO Center= 1.1D-03, -4.0D-01, -6.9D-02, r^2= 5.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.269895D-02 + MO Center= -3.1D-03, -4.6D-01, -8.1D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.414335 1 Li s 102 -39.419395 6 Li s - 10 8.730459 1 Li s 17 6.705556 1 Li pz - 15 6.400949 1 Li px 103 6.292531 6 Li px - 105 6.168212 6 Li pz 98 -5.124151 6 Li s - 131 -3.918879 7 Li s 73 -3.303857 5 Li s + 14 48.707449 1 Li s 102 -40.971714 6 Li s + 10 8.542474 1 Li s 17 7.079811 1 Li pz + 15 6.744141 1 Li px 103 6.571623 6 Li px + 105 6.453284 6 Li pz 98 -5.311560 6 Li s + 131 -4.343789 7 Li s 73 -3.603358 5 Li s - Vector 40 Occ=0.000000D+00 E=-2.037258D-02 - MO Center= 1.4D-01, -1.6D+00, 1.4D-01, r^2= 6.8D+01 + Vector 40 Occ=0.000000D+00 E=-2.001885D-02 + MO Center= 1.3D-01, -1.6D+00, 1.3D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.863526 1 Li s 73 -13.813436 5 Li s - 131 -13.820639 7 Li s 98 -6.421849 6 Li s - 16 4.095749 1 Li py 15 3.991911 1 Li px - 17 3.936786 1 Li pz 10 -3.376655 1 Li s - 33 3.101041 2 H s 53 3.094463 4 H s + 14 27.351922 1 Li s 73 -13.839684 5 Li s + 131 -13.845878 7 Li s 98 -6.204127 6 Li s + 16 4.054384 1 Li py 15 3.745026 1 Li px + 17 3.690758 1 Li pz 10 -3.626827 1 Li s + 33 3.094119 2 H s 53 3.086944 4 H s - Vector 41 Occ=0.000000D+00 E=-1.000735D-02 - MO Center= -2.1D-01, -4.3D-01, -1.8D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.904749D-03 + MO Center= -2.1D-01, -4.2D-01, -1.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.043616 6 Li s 14 -4.392247 1 Li s - 131 -4.412568 7 Li s 73 -4.254180 5 Li s - 98 3.931696 6 Li s 43 2.284354 3 H s - 127 -2.092519 7 Li s 69 -2.080762 5 Li s - 72 -1.862285 5 Li pz 128 -1.856664 7 Li px + 102 12.238689 6 Li s 131 -4.578628 7 Li s + 73 -4.418882 5 Li s 14 -4.256437 1 Li s + 98 3.934843 6 Li s 43 2.303014 3 H s + 127 -2.137478 7 Li s 69 -2.126487 5 Li s + 72 -1.875508 5 Li pz 128 -1.869453 7 Li px - Vector 42 Occ=0.000000D+00 E=-2.705567D-03 - MO Center= -3.2D-03, 1.5D+00, 1.9D-02, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E=-2.570079D-03 + MO Center= 1.1D-02, 1.5D+00, 3.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.554404 1 Li s 73 -11.723576 5 Li s - 131 -11.531636 7 Li s 102 9.721943 6 Li s - 10 4.820268 1 Li s 69 -3.396829 5 Li s - 127 -3.369132 7 Li s 16 2.218689 1 Li py - 43 2.134023 3 H s 134 2.096543 7 Li pz + 14 13.773339 1 Li s 73 -11.653859 5 Li s + 131 -11.464373 7 Li s 102 9.376063 6 Li s + 10 4.827715 1 Li s 69 -3.376976 5 Li s + 127 -3.349841 7 Li s 16 2.233334 1 Li py + 134 2.106005 7 Li pz 43 2.092325 3 H s - Vector 43 Occ=0.000000D+00 E= 1.850953D-03 - MO Center= 3.5D-02, -1.2D+00, 2.7D-02, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 1.995902D-03 + MO Center= 4.4D-02, -1.2D+00, 3.6D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.824189 5 Li s 131 -8.863585 7 Li s - 17 3.233421 1 Li pz 15 -3.188114 1 Li px - 33 -2.148287 2 H s 53 2.153865 4 H s - 99 -1.536973 6 Li px 101 1.479308 6 Li pz - 75 -1.459763 5 Li py 133 1.444764 7 Li py + 73 8.747586 5 Li s 131 -8.776440 7 Li s + 17 3.216915 1 Li pz 15 -3.172903 1 Li px + 33 -2.162737 2 H s 53 2.167959 4 H s + 99 -1.535409 6 Li px 101 1.477893 6 Li pz + 75 -1.446390 5 Li py 133 1.429884 7 Li py - Vector 44 Occ=0.000000D+00 E= 7.148546D-03 - MO Center= -5.7D-01, -1.2D+00, -3.2D-01, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.171877D-03 + MO Center= -5.0D-01, -1.3D+00, -4.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.456910 5 Li s 53 4.431736 4 H s - 33 -4.296375 2 H s 14 -3.630668 1 Li s - 131 -3.406210 7 Li s 13 1.356616 1 Li pz - 103 -1.310404 6 Li px 105 1.306631 6 Li pz - 75 -1.218889 5 Li py 128 -1.032243 7 Li px + 73 6.292009 5 Li s 131 -4.595000 7 Li s + 53 4.436959 4 H s 33 -4.408054 2 H s + 14 -1.565740 1 Li s 103 -1.334165 6 Li px + 105 1.321654 6 Li pz 13 1.289922 1 Li pz + 11 -1.121394 1 Li px 128 -0.997818 7 Li px - Vector 45 Occ=0.000000D+00 E= 7.252355D-03 - MO Center= -1.6D-01, -2.2D-02, -3.8D-01, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 7.435804D-03 + MO Center= -2.3D-01, 4.9D-02, -3.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.059632 1 Li s 131 -10.858603 7 Li s - 73 -8.627856 5 Li s 102 2.332883 6 Li s - 133 2.311681 7 Li py 17 2.297139 1 Li pz - 15 2.079489 1 Li px 75 1.992098 5 Li py - 132 -1.777652 7 Li px 134 1.780849 7 Li pz + 14 17.656019 1 Li s 131 -10.571204 7 Li s + 73 -9.686543 5 Li s 102 2.513170 6 Li s + 17 2.294724 1 Li pz 133 2.285593 7 Li py + 15 2.212020 1 Li px 75 2.159408 5 Li py + 132 -1.783921 7 Li px 134 1.779654 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.532828D-02 - MO Center= 2.0D-01, -6.0D-01, 2.0D-01, r^2= 3.8D+01 + Vector 46 Occ=0.000000D+00 E= 1.545214D-02 + MO Center= 2.1D-01, -5.9D-01, 2.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.747739 6 Li s 10 -7.637122 1 Li s - 14 -7.301065 1 Li s 98 3.371497 6 Li s - 127 3.090815 7 Li s 69 2.987459 5 Li s - 11 -2.932922 1 Li px 13 -2.870210 1 Li pz - 12 -2.078386 1 Li py 101 -2.038761 6 Li pz + 102 9.698740 6 Li s 10 -7.637743 1 Li s + 14 -7.383931 1 Li s 98 3.387429 6 Li s + 127 3.093976 7 Li s 69 2.998306 5 Li s + 11 -2.930106 1 Li px 13 -2.866375 1 Li pz + 12 -2.081758 1 Li py 101 -2.041919 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.583596D-02 - MO Center= -2.6D-01, 4.1D-01, -3.0D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.598065D-02 + MO Center= -2.6D-01, 4.0D-01, -2.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.690257 5 Li s 127 -2.694629 7 Li s - 73 -2.336421 5 Li s 131 2.343822 7 Li s - 72 1.288118 5 Li pz 128 -1.264856 7 Li px - 130 1.096334 7 Li pz 70 -1.072012 5 Li px - 33 0.992541 2 H s 53 -0.935527 4 H s + 69 2.687405 5 Li s 127 -2.699083 7 Li s + 131 2.348044 7 Li s 73 -2.332830 5 Li s + 72 1.294999 5 Li pz 128 -1.273594 7 Li px + 130 1.101473 7 Li pz 70 -1.077024 5 Li px + 33 0.971672 2 H s 76 -0.943720 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.233491D-02 - MO Center= -8.2D-01, -4.0D-01, -7.7D-01, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.239550D-02 + MO Center= -8.3D-01, -4.1D-01, -7.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.432215 1 Li s 73 -6.000701 5 Li s - 131 -5.545073 7 Li s 127 -5.014019 7 Li s - 69 -4.943000 5 Li s 53 2.767468 4 H s - 33 2.696716 2 H s 102 2.471309 6 Li s - 10 -2.400800 1 Li s 16 2.361468 1 Li py + 14 11.404290 1 Li s 73 -5.991876 5 Li s + 131 -5.533709 7 Li s 127 -5.019541 7 Li s + 69 -4.948499 5 Li s 53 2.759105 4 H s + 33 2.689023 2 H s 102 2.475203 6 Li s + 10 -2.412043 1 Li s 16 2.361465 1 Li py - Vector 49 Occ=0.000000D+00 E= 3.173493D-02 - MO Center= 7.8D-01, -1.3D+00, 9.5D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 3.186213D-02 + MO Center= 7.7D-01, -1.3D+00, 9.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 16.364088 7 Li s 73 -14.401306 5 Li s - 69 3.765108 5 Li s 127 -3.700710 7 Li s - 103 3.680778 6 Li px 105 -3.514034 6 Li pz - 133 -2.754653 7 Li py 132 2.688272 7 Li px - 75 2.545887 5 Li py 76 -2.466714 5 Li pz + 131 16.549235 7 Li s 73 -14.358796 5 Li s + 69 3.754402 5 Li s 103 3.719334 6 Li px + 127 -3.695845 7 Li s 105 -3.520495 6 Li pz + 133 -2.784382 7 Li py 132 2.714724 7 Li px + 75 2.547697 5 Li py 33 -2.457909 2 H s - Vector 50 Occ=0.000000D+00 E= 3.232645D-02 - MO Center= 6.8D-02, -1.3D+00, -1.7D-01, r^2= 3.1D+01 + Vector 50 Occ=0.000000D+00 E= 3.238536D-02 + MO Center= 8.0D-02, -1.3D+00, -1.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.291070 1 Li s 73 -12.895574 5 Li s - 102 11.538921 6 Li s 98 -10.755477 6 Li s - 131 -10.732772 7 Li s 53 5.719119 4 H s - 33 5.441093 2 H s 43 -2.883595 3 H s - 150 2.620083 8 H s 16 2.593590 1 Li py + 14 13.321498 1 Li s 73 -13.074491 5 Li s + 102 11.565955 6 Li s 98 -10.718743 6 Li s + 131 -10.612368 7 Li s 53 5.739307 4 H s + 33 5.426422 2 H s 43 -2.890748 3 H s + 150 2.632353 8 H s 16 2.602553 1 Li py - Vector 51 Occ=0.000000D+00 E= 3.692593D-02 - MO Center= -1.9D-01, 5.2D-02, -1.5D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.692695D-02 + MO Center= -1.8D-01, 6.5D-02, -1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.210207 1 Li s 10 -8.231534 1 Li s - 102 -7.300428 6 Li s 131 -5.501954 7 Li s - 73 -5.325899 5 Li s 98 4.929643 6 Li s - 43 4.025890 3 H s 150 -3.430227 8 H s - 53 2.721067 4 H s 33 2.695321 2 H s + 14 18.242908 1 Li s 10 -8.151041 1 Li s + 102 -7.223791 6 Li s 131 -5.545152 7 Li s + 73 -5.390878 5 Li s 98 4.858957 6 Li s + 43 4.041740 3 H s 150 -3.436869 8 H s + 53 2.737661 4 H s 33 2.709710 2 H s - Vector 52 Occ=0.000000D+00 E= 3.872513D-02 - MO Center= -5.6D-01, 2.4D-01, -4.0D-01, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 3.880693D-02 + MO Center= -5.7D-01, 2.4D-01, -3.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.755025 5 Li s 131 -14.079195 7 Li s - 15 -3.726876 1 Li px 17 3.521873 1 Li pz - 74 -3.196324 5 Li px 134 3.199980 7 Li pz - 75 -1.899065 5 Li py 133 1.798168 7 Li py - 33 1.714709 2 H s 69 -1.615239 5 Li s + 73 14.821875 5 Li s 131 -14.124356 7 Li s + 15 -3.743157 1 Li px 17 3.533114 1 Li pz + 74 -3.209530 5 Li px 134 3.215693 7 Li pz + 75 -1.906705 5 Li py 133 1.803328 7 Li py + 33 1.742518 2 H s 69 -1.605467 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.923114D-02 - MO Center= 6.8D-01, -6.3D-01, 4.5D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.929963D-02 + MO Center= 6.9D-01, -6.3D-01, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.240862 1 Li s 98 -5.333941 6 Li s - 131 -4.840884 7 Li s 73 -3.050261 5 Li s - 127 2.870221 7 Li s 100 -2.715550 6 Li py - 69 2.694126 5 Li s 104 2.296061 6 Li py - 102 2.164818 6 Li s 72 2.105591 5 Li pz + 14 6.252757 1 Li s 98 -5.369517 6 Li s + 131 -4.950675 7 Li s 73 -3.074080 5 Li s + 127 2.888643 7 Li s 69 2.707349 5 Li s + 100 -2.720370 6 Li py 104 2.316704 6 Li py + 102 2.290685 6 Li s 72 2.113315 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.988626D-02 + Vector 54 Occ=0.000000D+00 E= 4.996566D-02 MO Center= -1.0D+00, -5.3D-01, -1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.431716 6 Li s 14 -11.112576 1 Li s - 127 6.293661 7 Li s 69 6.248902 5 Li s - 98 -4.937091 6 Li s 10 -4.792191 1 Li s - 73 -3.457230 5 Li s 12 -3.425102 1 Li py - 105 -2.985247 6 Li pz 103 -2.950260 6 Li px + 102 17.590446 6 Li s 14 -11.089861 1 Li s + 127 6.284774 7 Li s 69 6.236414 5 Li s + 98 -4.971318 6 Li s 10 -4.783388 1 Li s + 73 -3.542568 5 Li s 12 -3.421858 1 Li py + 105 -3.014758 6 Li pz 131 -3.029762 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.267961D-02 - MO Center= -5.1D-01, -6.6D-01, -4.3D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.278889D-02 + MO Center= -5.2D-01, -6.6D-01, -4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.765561 5 Li s 131 -9.489970 7 Li s - 53 4.506327 4 H s 33 -4.178463 2 H s - 69 -2.665076 5 Li s 132 -2.470459 7 Li px - 127 2.430193 7 Li s 76 2.399410 5 Li pz - 14 -2.373734 1 Li s 102 2.079512 6 Li s + 73 9.873371 5 Li s 131 -9.567626 7 Li s + 53 4.485062 4 H s 33 -4.130638 2 H s + 69 -2.646179 5 Li s 14 -2.507667 1 Li s + 132 -2.494673 7 Li px 76 2.419275 5 Li pz + 127 2.375642 7 Li s 102 2.182519 6 Li s - Vector 56 Occ=0.000000D+00 E= 5.366915D-02 - MO Center= -2.6D-01, -2.6D-01, -2.4D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.373378D-02 + MO Center= -2.7D-01, -2.8D-01, -2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.994965 1 Li s 102 -17.571454 6 Li s - 10 -10.602135 1 Li s 98 5.944431 6 Li s - 127 4.473786 7 Li s 131 -4.045198 7 Li s - 69 3.860746 5 Li s 33 -3.803783 2 H s - 17 3.265110 1 Li pz 15 3.121444 1 Li px + 14 24.296161 1 Li s 102 -17.737576 6 Li s + 10 -10.651764 1 Li s 98 5.976104 6 Li s + 127 4.475724 7 Li s 131 -4.165943 7 Li s + 69 3.847454 5 Li s 33 -3.802658 2 H s + 17 3.301946 1 Li pz 15 3.153238 1 Li px - Vector 57 Occ=0.000000D+00 E= 5.656617D-02 - MO Center= -5.2D-01, -4.4D-01, -6.1D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 5.662162D-02 + MO Center= -5.1D-01, -4.3D-01, -6.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.431130 5 Li s 131 -5.944923 7 Li s - 69 -5.176108 5 Li s 127 4.725873 7 Li s - 53 2.866644 4 H s 33 -2.544198 2 H s - 15 -2.390688 1 Li px 17 2.380502 1 Li pz - 13 -2.119180 1 Li pz 11 2.091189 1 Li px + 73 6.683193 5 Li s 131 -6.189623 7 Li s + 69 -5.208036 5 Li s 127 4.760867 7 Li s + 53 2.896964 4 H s 33 -2.578262 2 H s + 15 -2.433592 1 Li px 17 2.425056 1 Li pz + 13 -2.107517 1 Li pz 11 2.078835 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.481510D-02 - MO Center= 1.9D-01, -7.1D-01, 1.8D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.480340D-02 + MO Center= 1.9D-01, -7.2D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.880226 6 Li s 33 -5.393147 2 H s - 53 -5.391383 4 H s 73 -5.032994 5 Li s - 131 -5.023313 7 Li s 14 -3.516509 1 Li s - 43 3.183279 3 H s 150 -2.944384 8 H s - 98 2.056130 6 Li s 103 -2.018089 6 Li px + 102 13.978588 6 Li s 33 -5.383764 2 H s + 53 -5.381852 4 H s 73 -5.063129 5 Li s + 131 -5.054453 7 Li s 14 -3.552332 1 Li s + 43 3.179130 3 H s 150 -2.935389 8 H s + 103 -2.033236 6 Li px 98 2.020143 6 Li s - Vector 59 Occ=0.000000D+00 E= 7.211802D-02 - MO Center= -5.4D-01, -6.7D-01, -5.4D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.213965D-02 + MO Center= -5.4D-01, -6.7D-01, -5.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.267495 6 Li s 14 18.355306 1 Li s - 10 4.730996 1 Li s 33 -3.778425 2 H s - 53 -3.782733 4 H s 103 2.970061 6 Li px - 105 2.906570 6 Li pz 11 2.469293 1 Li px - 13 2.402551 1 Li pz 15 2.212179 1 Li px + 102 -19.469491 6 Li s 14 18.519631 1 Li s + 10 4.701683 1 Li s 33 -3.766357 2 H s + 53 -3.770853 4 H s 103 3.003062 6 Li px + 105 2.938949 6 Li pz 11 2.465262 1 Li px + 13 2.398620 1 Li pz 15 2.235844 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.113139D-02 - MO Center= 2.0D-01, -6.5D-01, 1.7D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.114655D-02 + MO Center= 2.0D-01, -6.5D-01, 1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.377806 1 Li s 98 -5.874873 6 Li s - 53 4.552289 4 H s 33 4.505118 2 H s - 131 -4.315760 7 Li s 73 -4.244734 5 Li s - 102 -2.945183 6 Li s 69 -1.993825 5 Li s - 99 1.970572 6 Li px 101 1.955356 6 Li pz + 14 12.335435 1 Li s 98 -5.884033 6 Li s + 53 4.554751 4 H s 33 4.507561 2 H s + 131 -4.333360 7 Li s 73 -4.260916 5 Li s + 102 -2.866432 6 Li s 69 -2.009549 5 Li s + 99 1.971850 6 Li px 101 1.956743 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.131257D-01 - MO Center= -1.9D-01, -2.4D-01, -1.7D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.131729D-01 + MO Center= -1.8D-01, -2.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.606763 6 Li s 69 -1.258544 5 Li s - 127 -1.263790 7 Li s 65 0.820560 5 Li s - 123 0.821205 7 Li s 143 0.819609 7 Li dxz - 85 0.811019 5 Li dxz 72 -0.757325 5 Li pz - 128 -0.752688 7 Li px 14 -0.709808 1 Li s + 102 1.643115 6 Li s 69 -1.268769 5 Li s + 127 -1.273945 7 Li s 65 0.820213 5 Li s + 123 0.820887 7 Li s 143 0.820097 7 Li dxz + 85 0.811476 5 Li dxz 72 -0.759760 5 Li pz + 128 -0.755105 7 Li px 14 -0.731638 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.224638D-01 - MO Center= -2.7D-01, -4.5D-01, -2.0D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.224605D-01 + MO Center= -2.7D-01, -4.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.910337 1 Li s 150 -1.323717 8 H s - 43 1.315776 3 H s 14 -0.841363 1 Li s - 69 -0.640792 5 Li s 127 -0.640046 7 Li s - 145 0.615855 7 Li dyz 6 -0.610101 1 Li s - 84 0.590996 5 Li dxy 27 -0.583294 1 Li dyy + 10 1.910590 1 Li s 150 -1.324910 8 H s + 43 1.316975 3 H s 14 -0.849573 1 Li s + 69 -0.638733 5 Li s 127 -0.637816 7 Li s + 145 0.615983 7 Li dyz 6 -0.609707 1 Li s + 84 0.591078 5 Li dxy 27 -0.583414 1 Li dyy - Vector 63 Occ=0.000000D+00 E= 1.266470D-01 + Vector 63 Occ=0.000000D+00 E= 1.266363D-01 MO Center= -1.2D-01, 4.8D-02, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.536050 4 H s 33 0.519510 2 H s - 13 -0.502209 1 Li pz 84 -0.479412 5 Li dxy - 83 0.472601 5 Li dxx 11 0.469184 1 Li px - 52 0.466694 4 H s 146 -0.459654 7 Li dzz - 145 0.455697 7 Li dyz 87 -0.452332 5 Li dyz + 53 -0.536121 4 H s 33 0.519533 2 H s + 13 -0.502264 1 Li pz 84 -0.479601 5 Li dxy + 83 0.472708 5 Li dxx 11 0.469215 1 Li px + 52 0.466406 4 H s 146 -0.459773 7 Li dzz + 145 0.455880 7 Li dyz 87 -0.451991 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.434884D-01 + Vector 64 Occ=0.000000D+00 E= 1.434815D-01 MO Center= 1.2D-01, -4.1D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.560835 2 H s 53 -3.535607 4 H s - 142 -0.592470 7 Li dxy 87 0.586538 5 Li dyz - 116 0.573852 6 Li dyz 95 0.567346 6 Li px - 97 -0.566133 6 Li pz 113 -0.566057 6 Li dxy - 13 -0.555053 1 Li pz 85 -0.550183 5 Li dxz + 33 3.552461 2 H s 53 -3.527153 4 H s + 142 -0.593292 7 Li dxy 87 0.587347 5 Li dyz + 116 0.573549 6 Li dyz 95 0.566220 6 Li px + 97 -0.564960 6 Li pz 113 -0.565783 6 Li dxy + 13 -0.554854 1 Li pz 85 -0.549904 5 Li dxz - Vector 65 Occ=0.000000D+00 E= 1.627170D-01 + Vector 65 Occ=0.000000D+00 E= 1.626914D-01 MO Center= -1.2D-01, -4.2D-01, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.582519 2 H s 53 -1.470271 4 H s - 84 -0.747944 5 Li dxy 145 0.749079 7 Li dyz - 87 -0.590632 5 Li dyz 142 0.585800 7 Li dxy - 9 -0.566048 1 Li pz 7 0.551040 1 Li px - 144 -0.516875 7 Li dyy 86 0.488601 5 Li dyy + 33 1.572888 2 H s 53 -1.461221 4 H s + 84 -0.747692 5 Li dxy 145 0.748800 7 Li dyz + 87 -0.590781 5 Li dyz 142 0.585949 7 Li dxy + 9 -0.565618 1 Li pz 7 0.550609 1 Li px + 144 -0.516446 7 Li dyy 86 0.488212 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.708128D-01 - MO Center= 1.0D-01, -6.9D-01, 4.1D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.707867D-01 + MO Center= 1.1D-01, -6.9D-01, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.027052 1 Li s 69 -2.348099 5 Li s - 127 -2.348998 7 Li s 53 2.314756 4 H s - 33 2.230136 2 H s 14 1.696180 1 Li s - 131 -1.397720 7 Li s 73 -1.350474 5 Li s - 12 1.316874 1 Li py 102 1.162079 6 Li s + 10 3.032749 1 Li s 69 -2.347077 5 Li s + 127 -2.348146 7 Li s 53 2.301202 4 H s + 33 2.217165 2 H s 14 1.697930 1 Li s + 131 -1.391293 7 Li s 73 -1.344603 5 Li s + 12 1.318329 1 Li py 102 1.146698 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.888428D-01 + Vector 67 Occ=0.000000D+00 E= 1.888533D-01 MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.162788 5 Li s 131 -2.154290 7 Li s - 53 1.530785 4 H s 33 -1.522566 2 H s - 85 -0.822680 5 Li dxz 143 0.820141 7 Li dxz - 86 -0.673005 5 Li dyy 144 0.670034 7 Li dyy - 145 0.628724 7 Li dyz 65 -0.615998 5 Li s + 73 2.156483 5 Li s 131 -2.148031 7 Li s + 53 1.512959 4 H s 33 -1.504877 2 H s + 85 -0.820699 5 Li dxz 143 0.818140 7 Li dxz + 86 -0.672636 5 Li dyy 144 0.669656 7 Li dyy + 145 0.630015 7 Li dyz 84 -0.616494 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.979759D-01 - MO Center= 3.1D-02, -6.0D-01, 4.6D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.979785D-01 + MO Center= 2.9D-02, -6.0D-01, 4.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.478771 4 H s 33 2.435916 2 H s - 127 1.059411 7 Li s 69 -1.006530 5 Li s - 143 -0.788405 7 Li dxz 85 0.776674 5 Li dxz - 130 -0.709362 7 Li pz 70 0.685811 5 Li px - 99 0.662614 6 Li px 101 -0.663499 6 Li pz + 53 -2.474068 4 H s 33 2.431696 2 H s + 127 1.065339 7 Li s 69 -1.012363 5 Li s + 143 -0.791459 7 Li dxz 85 0.779686 5 Li dxz + 130 -0.712197 7 Li pz 70 0.688544 5 Li px + 99 0.661948 6 Li px 101 -0.662701 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.140015D-01 - MO Center= -5.5D-01, -7.0D-01, -4.8D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.139968D-01 + MO Center= -5.5D-01, -7.1D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.425059 1 Li s 102 -1.971874 6 Li s - 69 -1.757367 5 Li s 127 -1.722031 7 Li s - 14 1.468217 1 Li s 53 1.041914 4 H s - 13 0.955801 1 Li pz 11 0.944684 1 Li px - 33 0.927845 2 H s 27 -0.876216 1 Li dyy + 10 2.427971 1 Li s 102 -1.955437 6 Li s + 69 -1.787595 5 Li s 127 -1.751855 7 Li s + 14 1.486319 1 Li s 53 1.092126 4 H s + 33 0.979808 2 H s 13 0.958437 1 Li pz + 11 0.947279 1 Li px 27 -0.881302 1 Li dyy - Vector 70 Occ=0.000000D+00 E= 2.152486D-01 - MO Center= 6.4D-02, -8.3D-01, 3.2D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.152853D-01 + MO Center= 6.0D-02, -8.2D-01, 2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.485275 2 H s 53 3.467083 4 H s - 102 2.185007 6 Li s 69 -1.624872 5 Li s - 127 -1.600445 7 Li s 94 -1.437965 6 Li s - 73 -1.426104 5 Li s 131 -1.405554 7 Li s - 26 1.157265 1 Li dxz 98 -1.064221 6 Li s + 33 3.446497 2 H s 53 3.425322 4 H s + 102 2.211745 6 Li s 69 -1.587000 5 Li s + 127 -1.563250 7 Li s 94 -1.434613 6 Li s + 73 -1.420666 5 Li s 131 -1.398878 7 Li s + 26 1.157801 1 Li dxz 98 -1.062532 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.192514D-01 + Vector 71 Occ=0.000000D+00 E= 2.192432D-01 MO Center= -7.0D-01, -1.2D+00, -7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.285869 2 H s 53 -1.210030 4 H s - 24 1.024366 1 Li dxx 29 -1.018636 1 Li dzz - 28 0.686852 1 Li dyz 25 -0.605658 1 Li dxy - 131 0.561237 7 Li s 73 -0.519773 5 Li s - 127 -0.403778 7 Li s 83 0.382535 5 Li dxx + 33 1.277712 2 H s 53 -1.206394 4 H s + 24 1.024365 1 Li dxx 29 -1.018463 1 Li dzz + 28 0.685997 1 Li dyz 25 -0.604987 1 Li dxy + 131 0.564325 7 Li s 73 -0.520102 5 Li s + 127 -0.401565 7 Li s 83 0.382093 5 Li dxx - Vector 72 Occ=0.000000D+00 E= 2.284804D-01 + Vector 72 Occ=0.000000D+00 E= 2.284988D-01 MO Center= 5.9D-01, -1.0D+00, 5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.045494 6 Li s 33 -3.697404 2 H s - 53 -3.663712 4 H s 14 -3.096074 1 Li s - 102 -3.083524 6 Li s 73 2.957346 5 Li s - 131 2.927275 7 Li s 10 2.629767 1 Li s - 32 -1.457922 2 H s 52 -1.431412 4 H s + 98 5.044370 6 Li s 33 -3.694200 2 H s + 53 -3.660427 4 H s 14 -3.100302 1 Li s + 102 -3.095564 6 Li s 73 2.965687 5 Li s + 131 2.935279 7 Li s 10 2.630615 1 Li s + 32 -1.457529 2 H s 52 -1.430972 4 H s - Vector 73 Occ=0.000000D+00 E= 2.353981D-01 - MO Center= 6.2D-02, -5.6D-01, 3.6D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.353632D-01 + MO Center= 6.1D-02, -5.6D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.943412 1 Li s 14 -3.101319 1 Li s - 33 -2.498784 2 H s 53 -2.488696 4 H s - 32 -1.735831 2 H s 52 -1.727506 4 H s - 98 1.633721 6 Li s 73 1.447190 5 Li s - 131 1.425847 7 Li s 7 1.155393 1 Li px + 10 3.936167 1 Li s 14 -3.103600 1 Li s + 33 -2.493466 2 H s 53 -2.483294 4 H s + 32 -1.733788 2 H s 52 -1.725418 4 H s + 98 1.619115 6 Li s 73 1.447200 5 Li s + 131 1.425733 7 Li s 7 1.154769 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.651715D-01 + Vector 74 Occ=0.000000D+00 E= 2.651466D-01 MO Center= -6.5D-01, -6.9D-01, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.197779 1 Li s 98 1.704660 6 Li s - 131 -1.378641 7 Li s 73 -1.370958 5 Li s - 27 0.895788 1 Li dyy 26 0.824292 1 Li dxz - 145 0.767938 7 Li dyz 84 0.761792 5 Li dxy - 123 0.646571 7 Li s 65 0.642332 5 Li s + 14 3.206226 1 Li s 98 1.694763 6 Li s + 131 -1.378820 7 Li s 73 -1.371869 5 Li s + 27 0.894411 1 Li dyy 26 0.826269 1 Li dxz + 145 0.770333 7 Li dyz 84 0.764230 5 Li dxy + 123 0.650310 7 Li s 65 0.646353 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.731217D-01 + Vector 75 Occ=0.000000D+00 E= 2.731354D-01 MO Center= 4.6D-01, -6.6D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.104432 5 Li s 127 -3.034630 7 Li s - 73 -2.406432 5 Li s 131 2.404833 7 Li s - 53 -1.826552 4 H s 33 1.702088 2 H s - 52 -1.426144 4 H s 87 -1.362203 5 Li dyz - 32 1.301106 2 H s 116 1.291391 6 Li dyz + 69 3.103875 5 Li s 127 -3.033964 7 Li s + 73 -2.416708 5 Li s 131 2.415290 7 Li s + 53 -1.821611 4 H s 33 1.698478 2 H s + 52 -1.426085 4 H s 87 -1.361774 5 Li dyz + 32 1.302030 2 H s 116 1.292186 6 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.781742D-01 - MO Center= 6.0D-02, -7.9D-01, 1.3D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.781639D-01 + MO Center= 6.3D-02, -7.9D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.807021 1 Li s 98 -4.123104 6 Li s - 32 -2.405207 2 H s 52 -2.318533 4 H s - 33 -1.682366 2 H s 53 -1.575996 4 H s - 127 1.433921 7 Li s 11 1.268478 1 Li px - 13 1.238999 1 Li pz 69 1.234390 5 Li s + 10 4.788683 1 Li s 98 -4.129918 6 Li s + 32 -2.403955 2 H s 52 -2.317635 4 H s + 33 -1.672587 2 H s 53 -1.566888 4 H s + 127 1.442097 7 Li s 11 1.265002 1 Li px + 69 1.243501 5 Li s 13 1.235611 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.071919D-01 + Vector 77 Occ=0.000000D+00 E= 3.071398D-01 MO Center= -3.7D-01, -2.5D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.031397 1 Li s 32 2.766622 2 H s - 127 -2.692825 7 Li s 52 2.655290 4 H s - 69 -2.584183 5 Li s 123 -1.853266 7 Li s - 65 -1.750957 5 Li s 98 -1.744504 6 Li s - 94 -1.495041 6 Li s 14 -1.423466 1 Li s + 10 4.049322 1 Li s 32 2.755171 2 H s + 127 -2.690040 7 Li s 52 2.644512 4 H s + 69 -2.582174 5 Li s 123 -1.844932 7 Li s + 65 -1.743239 5 Li s 98 -1.748191 6 Li s + 94 -1.487111 6 Li s 14 -1.435682 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.213652D-01 - MO Center= 3.8D-02, -1.5D-01, -1.7D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.213412D-01 + MO Center= 3.9D-02, -1.5D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.869089 5 Li s 131 -4.752968 7 Li s - 52 3.830729 4 H s 32 -3.711167 2 H s - 33 -2.543777 2 H s 53 2.546700 4 H s - 65 -2.469122 5 Li s 123 2.426840 7 Li s - 69 -2.297903 5 Li s 127 2.228844 7 Li s + 73 4.874285 5 Li s 131 -4.758439 7 Li s + 52 3.827549 4 H s 32 -3.708977 2 H s + 33 -2.531960 2 H s 53 2.533890 4 H s + 65 -2.465268 5 Li s 123 2.423857 7 Li s + 69 -2.292060 5 Li s 127 2.223751 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.320117D-01 + Vector 79 Occ=0.000000D+00 E= 3.320422D-01 MO Center= -6.6D-01, -9.6D-01, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.733434 2 H s 52 -2.656680 4 H s - 53 -1.505909 4 H s 33 1.498153 2 H s - 25 1.359791 1 Li dxy 28 -1.357178 1 Li dyz - 7 1.135084 1 Li px 24 1.083329 1 Li dxx - 29 -1.056100 1 Li dzz 95 1.049124 6 Li px + 32 2.724518 2 H s 52 -2.647898 4 H s + 53 -1.492043 4 H s 33 1.484365 2 H s + 25 1.359622 1 Li dxy 28 -1.356927 1 Li dyz + 7 1.132202 1 Li px 24 1.082023 1 Li dxx + 29 -1.054793 1 Li dzz 95 1.044087 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.422511D-01 - MO Center= -5.4D-02, -3.8D-01, -6.1D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.422908D-01 + MO Center= -5.3D-02, -3.7D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.064453 1 Li s 102 -4.842679 6 Li s - 98 2.903645 6 Li s 10 -2.488938 1 Li s - 26 -2.338813 1 Li dxz 114 2.016908 6 Li dxz - 94 1.656370 6 Li s 97 -1.577501 6 Li pz - 95 -1.525911 6 Li px 9 -1.442945 1 Li pz + 14 7.086436 1 Li s 102 -4.857671 6 Li s + 98 2.903519 6 Li s 10 -2.488940 1 Li s + 26 -2.337069 1 Li dxz 114 2.015674 6 Li dxz + 94 1.656881 6 Li s 97 -1.577233 6 Li pz + 95 -1.526086 6 Li px 9 -1.443877 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.502259D-01 - MO Center= 9.8D-02, 1.1D+00, 1.1D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.502360D-01 + MO Center= 9.7D-02, 1.1D+00, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.059499 6 Li s 10 2.239322 1 Li s - 131 -2.161535 7 Li s 73 -2.118172 5 Li s - 6 1.640560 1 Li s 52 1.565583 4 H s - 32 1.550316 2 H s 42 -1.384825 3 H s - 95 1.390900 6 Li px 97 1.379450 6 Li pz + 102 5.077235 6 Li s 10 2.242265 1 Li s + 131 -2.170359 7 Li s 73 -2.126544 5 Li s + 6 1.645672 1 Li s 52 1.553094 4 H s + 32 1.538036 2 H s 42 -1.386376 3 H s + 95 1.389330 6 Li px 97 1.377698 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.625949D-01 - MO Center= -3.8D-01, 4.5D-01, 3.0D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.625749D-01 + MO Center= -3.8D-01, 4.6D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.229487 7 Li s 65 2.795064 5 Li s - 127 2.198615 7 Li s 69 1.984799 5 Li s - 144 -1.505297 7 Li dyy 141 -1.468692 7 Li dxx - 98 -1.432319 6 Li s 146 -1.278864 7 Li dzz - 88 -1.213778 5 Li dzz 86 -1.150311 5 Li dyy + 123 3.234687 7 Li s 65 2.802067 5 Li s + 127 2.205548 7 Li s 69 1.992067 5 Li s + 144 -1.505027 7 Li dyy 141 -1.470262 7 Li dxx + 98 -1.432728 6 Li s 146 -1.280609 7 Li dzz + 88 -1.216548 5 Li dzz 86 -1.151019 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.650334D-01 - MO Center= 5.8D-01, 5.6D-01, -8.2D-02, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.650236D-01 + MO Center= 5.8D-01, 5.6D-01, -8.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.756615 7 Li s 73 4.720024 5 Li s - 65 -2.165813 5 Li s 32 1.783164 2 H s - 53 -1.764045 4 H s 33 1.648244 2 H s - 52 -1.617198 4 H s 86 1.584567 5 Li dyy - 123 1.442012 7 Li s 144 -1.269949 7 Li dyy + 131 -4.757996 7 Li s 73 4.718690 5 Li s + 65 -2.165026 5 Li s 32 1.785367 2 H s + 53 -1.754479 4 H s 33 1.640506 2 H s + 52 -1.618653 4 H s 86 1.585275 5 Li dyy + 123 1.442650 7 Li s 144 -1.271833 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.758860D-01 - MO Center= 5.9D-02, 1.7D+00, 7.6D-02, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.758731D-01 + MO Center= 5.8D-02, 1.7D+00, 7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.523114 1 Li s 131 -3.487128 7 Li s - 73 -3.334042 5 Li s 69 -1.999311 5 Li s - 127 -1.955266 7 Li s 65 -1.585158 5 Li s - 43 1.550624 3 H s 123 -1.532361 7 Li s - 32 -1.254940 2 H s 52 -1.209051 4 H s + 14 6.531046 1 Li s 131 -3.491018 7 Li s + 73 -3.336935 5 Li s 69 -1.995966 5 Li s + 127 -1.951714 7 Li s 65 -1.578262 5 Li s + 43 1.547894 3 H s 123 -1.525278 7 Li s + 32 -1.256749 2 H s 52 -1.210938 4 H s - Vector 85 Occ=0.000000D+00 E= 3.857603D-01 - MO Center= -1.1D-02, -7.3D-01, 1.2D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.857862D-01 + MO Center= -1.3D-02, -7.3D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.827662 6 Li s 14 11.302166 1 Li s - 103 1.752324 6 Li px 105 1.707218 6 Li pz - 7 -1.594342 1 Li px 9 -1.596950 1 Li pz - 15 1.540922 1 Li px 17 1.491006 1 Li pz - 95 -1.476883 6 Li px 97 -1.460175 6 Li pz + 102 -11.832269 6 Li s 14 11.292601 1 Li s + 103 1.752539 6 Li px 105 1.708915 6 Li pz + 7 -1.589149 1 Li px 9 -1.593962 1 Li pz + 15 1.538829 1 Li px 17 1.490594 1 Li pz + 95 -1.472087 6 Li px 97 -1.457046 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.880320D-01 - MO Center= 2.1D-01, -4.7D-01, 8.4D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.879479D-01 + MO Center= 2.2D-01, -4.7D-01, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.557301 5 Li s 131 -1.540119 7 Li s - 33 -1.029496 2 H s 53 1.011775 4 H s - 66 0.787411 5 Li px 126 -0.742778 7 Li pz - 14 -0.531085 1 Li s 7 0.520908 1 Li px - 102 0.512179 6 Li s 132 -0.502394 7 Li px + 73 1.757434 5 Li s 131 -1.740210 7 Li s + 33 -1.003228 2 H s 53 0.986184 4 H s + 66 0.805745 5 Li px 126 -0.759420 7 Li pz + 14 -0.552919 1 Li s 102 0.534040 6 Li s + 7 0.525442 1 Li px 132 -0.524654 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.895899D-01 - MO Center= -2.9D-01, 1.1D-01, -3.0D-01, r^2= 1.6D+01 + Vector 87 Occ=0.000000D+00 E= 3.895961D-01 + MO Center= -3.0D-01, 1.2D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.048829 5 Li s 131 -6.016256 7 Li s - 65 -2.523332 5 Li s 123 2.525490 7 Li s - 69 -1.663298 5 Li s 127 1.646738 7 Li s - 17 1.262029 1 Li pz 52 1.259111 4 H s - 15 -1.220696 1 Li px 32 -1.159075 2 H s + 73 6.004354 5 Li s 131 -5.971564 7 Li s + 65 -2.528252 5 Li s 123 2.529418 7 Li s + 69 -1.653510 5 Li s 127 1.635188 7 Li s + 52 1.270159 4 H s 17 1.261465 1 Li pz + 15 -1.217128 1 Li px 32 -1.168613 2 H s - Vector 88 Occ=0.000000D+00 E= 4.005444D-01 + Vector 88 Occ=0.000000D+00 E= 4.005354D-01 MO Center= 4.6D-01, -1.1D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.278966 6 Li s 14 -4.096529 1 Li s - 94 -3.517605 6 Li s 98 -2.294682 6 Li s - 6 1.798780 1 Li s 10 1.718300 1 Li s - 115 1.420149 6 Li dyy 52 1.337263 4 H s - 32 1.317626 2 H s 97 1.219887 6 Li pz + 102 5.306910 6 Li s 14 -4.161549 1 Li s + 94 -3.510734 6 Li s 98 -2.292687 6 Li s + 6 1.810722 1 Li s 10 1.730905 1 Li s + 115 1.417343 6 Li dyy 52 1.339122 4 H s + 32 1.319905 2 H s 97 1.222791 6 Li pz - Vector 89 Occ=0.000000D+00 E= 4.093982D-01 - MO Center= -6.6D-01, -1.6D+00, -6.6D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.093983D-01 + MO Center= -6.6D-01, -1.6D+00, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.396694 1 Li s 73 -4.948818 5 Li s - 131 -4.905662 7 Li s 6 -3.889301 1 Li s - 10 -3.806764 1 Li s 94 -3.050759 6 Li s - 69 2.003102 5 Li s 127 2.000192 7 Li s - 27 1.903117 1 Li dyy 112 1.815688 6 Li dxx + 14 10.409916 1 Li s 73 -4.958236 5 Li s + 131 -4.914406 7 Li s 6 -3.883184 1 Li s + 10 -3.803000 1 Li s 94 -3.063456 6 Li s + 69 2.001710 5 Li s 127 1.998637 7 Li s + 27 1.899131 1 Li dyy 112 1.821138 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.305598D-01 - MO Center= -6.5D-01, -9.9D-01, 4.0D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.305483D-01 + MO Center= -6.2D-01, -1.0D+00, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.039923 2 H s 95 1.896984 6 Li px - 125 1.783054 7 Li py 112 -1.716823 6 Li dxx - 144 -1.643479 7 Li dyy 73 1.522440 5 Li s - 146 -1.273859 7 Li dzz 126 1.252741 7 Li pz - 6 -1.169542 1 Li s 123 1.105500 7 Li s + 32 4.922623 2 H s 95 1.805116 6 Li px + 125 1.791389 7 Li py 112 -1.691240 6 Li dxx + 144 -1.641029 7 Li dyy 73 1.468557 5 Li s + 146 -1.283510 7 Li dzz 126 1.241960 7 Li pz + 6 -1.208398 1 Li s 123 1.136262 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.312191D-01 - MO Center= 4.4D-01, -8.4D-01, -6.3D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.312508D-01 + MO Center= 4.0D-01, -8.3D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.402117 4 H s 97 2.506764 6 Li pz - 32 -2.123883 2 H s 131 1.928825 7 Li s - 117 -1.753284 6 Li dzz 95 -1.648483 6 Li px - 67 1.444282 5 Li py 86 -1.439598 5 Li dyy - 66 1.148256 5 Li px 7 -1.070029 1 Li px + 52 5.379446 4 H s 97 2.535442 6 Li pz + 32 -2.395637 2 H s 131 1.952428 7 Li s + 95 -1.747565 6 Li px 117 -1.727738 6 Li dzz + 86 -1.398964 5 Li dyy 67 1.386751 5 Li py + 66 1.118448 5 Li px 73 -1.110886 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.439779D-01 + Vector 92 Occ=0.000000D+00 E= 4.439533D-01 MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.844598 1 Li s 73 -1.507024 5 Li s - 131 -1.457351 7 Li s 7 1.352697 1 Li px - 9 1.339659 1 Li pz 97 1.243802 6 Li pz - 8 -1.234532 1 Li py 102 1.198094 6 Li s - 95 1.168069 6 Li px 114 -1.172182 6 Li dxz + 14 1.846489 1 Li s 73 -1.509206 5 Li s + 131 -1.458524 7 Li s 7 1.353021 1 Li px + 9 1.340427 1 Li pz 97 1.242246 6 Li pz + 8 -1.235124 1 Li py 102 1.199567 6 Li s + 95 1.165931 6 Li px 114 -1.171684 6 Li dxz - Vector 93 Occ=0.000000D+00 E= 4.528413D-01 + Vector 93 Occ=0.000000D+00 E= 4.528468D-01 MO Center= 4.1D-01, -9.4D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.653955 1 Li dxz 96 1.465624 6 Li py - 114 -1.312283 6 Li dxz 95 1.197124 6 Li px - 97 1.144124 6 Li pz 8 -1.127678 1 Li py - 7 0.946046 1 Li px 92 -0.926624 6 Li py - 9 0.908408 1 Li pz 102 -0.878707 6 Li s + 26 1.654545 1 Li dxz 96 1.465287 6 Li py + 114 -1.312931 6 Li dxz 95 1.197736 6 Li px + 97 1.144381 6 Li pz 8 -1.128429 1 Li py + 7 0.946588 1 Li px 92 -0.925985 6 Li py + 9 0.908780 1 Li pz 102 -0.874185 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.735982D-01 + Vector 94 Occ=0.000000D+00 E= 4.736675D-01 MO Center= 1.5D-01, -6.2D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.552947 2 H s 52 -2.562320 4 H s - 67 -2.058402 5 Li py 125 2.022053 7 Li py - 65 -1.621732 5 Li s 123 1.603977 7 Li s - 86 1.587467 5 Li dyy 144 -1.556126 7 Li dyy - 88 1.506192 5 Li dzz 141 -1.505908 7 Li dxx + 32 2.547739 2 H s 52 -2.556141 4 H s + 67 -2.053271 5 Li py 125 2.016962 7 Li py + 65 -1.619013 5 Li s 123 1.601441 7 Li s + 86 1.582642 5 Li dyy 144 -1.551436 7 Li dyy + 88 1.503139 5 Li dzz 141 -1.503065 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.799649D-01 - MO Center= -6.3D-02, 8.3D-01, -8.3D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.798741D-01 + MO Center= -6.2D-02, 8.4D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.671484 1 Li s 42 -2.609585 3 H s - 24 -2.536079 1 Li dxx 29 -2.515504 1 Li dzz - 149 2.524806 8 H s 102 2.336932 6 Li s - 43 2.153997 3 H s 150 -2.116467 8 H s - 7 -2.067748 1 Li px 9 -2.043688 1 Li pz + 6 2.666508 1 Li s 42 -2.614131 3 H s + 24 -2.530824 1 Li dxx 149 2.529320 8 H s + 29 -2.510294 1 Li dzz 102 2.360070 6 Li s + 43 2.158322 3 H s 150 -2.120665 8 H s + 7 -2.062659 1 Li px 9 -2.038838 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.963637D-01 - MO Center= -3.6D-01, -9.2D-01, -3.2D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.963169D-01 + MO Center= -3.6D-01, -9.1D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.064303 1 Li pz 7 2.979317 1 Li px - 32 2.129641 2 H s 52 -2.060916 4 H s - 73 2.054639 5 Li s 131 -2.044229 7 Li s - 126 -1.717387 7 Li pz 66 1.691819 5 Li px - 28 -1.645776 1 Li dyz 25 1.621094 1 Li dxy + 9 -3.060908 1 Li pz 7 2.975978 1 Li px + 32 2.115337 2 H s 73 2.064515 5 Li s + 52 -2.046548 4 H s 131 -2.054164 7 Li s + 126 -1.721678 7 Li pz 66 1.696052 5 Li px + 28 -1.647344 1 Li dyz 25 1.622667 1 Li dxy - Vector 97 Occ=0.000000D+00 E= 5.029508D-01 - MO Center= 7.6D-02, -6.1D-01, 5.1D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.028823D-01 + MO Center= 7.5D-02, -6.0D-01, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.985537 4 H s 33 3.965434 2 H s - 32 -3.058362 2 H s 52 -3.065575 4 H s - 102 2.604477 6 Li s 69 -2.249922 5 Li s - 127 -2.260658 7 Li s 98 -1.912161 6 Li s - 65 1.348222 5 Li s 123 1.330048 7 Li s + 53 3.991220 4 H s 33 3.971030 2 H s + 32 -3.052510 2 H s 52 -3.059237 4 H s + 102 2.621316 6 Li s 69 -2.254892 5 Li s + 127 -2.265619 7 Li s 98 -1.911103 6 Li s + 65 1.346280 5 Li s 14 -1.327609 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.288718D-01 + MO Center= -2.8D-01, -5.3D-01, -2.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -2.283501 2 H s 53 2.272966 4 H s + 32 2.220157 2 H s 52 -2.213290 4 H s + 131 -1.202373 7 Li s 73 1.193249 5 Li s + 95 0.904522 6 Li px 9 0.899232 1 Li pz + 31 -0.880747 2 H s 51 0.878302 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.474129D-01 + MO Center= 5.1D-02, 5.7D-01, 4.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.415682 6 Li s 14 8.796245 1 Li s + 43 -2.802022 3 H s 95 -2.810157 6 Li px + 97 -2.753861 6 Li pz 42 2.682106 3 H s + 149 -2.631676 8 H s 150 2.633713 8 H s + 7 -2.576110 1 Li px 9 -2.529567 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.755466D-01 + MO Center= 3.8D-02, 2.0D-01, 3.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.968593 2 H s 53 2.975627 4 H s + 98 -2.538042 6 Li s 6 2.194087 1 Li s + 94 1.997458 6 Li s 102 1.198820 6 Li s + 112 -1.135753 6 Li dxx 117 -1.128911 6 Li dzz + 65 0.971147 5 Li s 69 -0.958224 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.813401D-01 + MO Center= 6.9D-02, 1.1D+00, 6.3D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.073174 5 Li s 131 -2.061392 7 Li s + 65 1.927120 5 Li s 123 -1.907470 7 Li s + 32 1.373747 2 H s 52 -1.376979 4 H s + 97 -1.178719 6 Li pz 88 -1.168173 5 Li dzz + 141 1.147292 7 Li dxx 95 1.123040 6 Li px + + Vector 102 Occ=0.000000D+00 E= 7.022971D-01 + MO Center= -1.2D-01, 1.7D-01, -1.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.517565 1 Li s 6 2.946412 1 Li s + 94 2.453948 6 Li s 73 -2.271684 5 Li s + 131 -2.264300 7 Li s 27 -2.036491 1 Li dyy + 8 -2.002871 1 Li py 29 -1.989041 1 Li dzz + 24 -1.967854 1 Li dxx 126 -1.584271 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.476720D-01 + MO Center= -7.5D-02, -1.1D+00, -7.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.408381 2 H s 52 -3.380720 4 H s + 24 0.946458 1 Li dxx 29 -0.907104 1 Li dzz + 7 0.858091 1 Li px 9 -0.837683 1 Li pz + 57 0.672567 4 H px 39 -0.668835 2 H pz + 31 -0.579005 2 H s 51 0.572836 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.869389D-01 + MO Center= -5.0D-01, -1.1D+00, 8.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.555910 1 Li pz 14 -1.550773 1 Li s + 32 1.476027 2 H s 102 1.253556 6 Li s + 94 -1.193599 6 Li s 95 1.194889 6 Li px + 29 1.172558 1 Li dzz 112 -0.837179 6 Li dxx + 37 0.831825 2 H px 39 0.772147 2 H pz + + Vector 105 Occ=0.000000D+00 E= 7.878228D-01 + MO Center= 7.6D-01, -9.5D-01, -5.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.893724 1 Li s 102 -2.305055 6 Li s + 94 2.284232 6 Li s 7 -1.707740 1 Li px + 52 -1.448701 4 H s 97 -1.369126 6 Li pz + 24 -1.285276 1 Li dxx 10 1.017285 1 Li s + 57 -0.817334 4 H px 59 -0.749887 4 H pz + + Vector 106 Occ=0.000000D+00 E= 8.175316D-01 + MO Center= 1.4D-01, 1.9D+00, 1.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942122 4 H s 32 -0.817889 2 H s + 65 -0.799781 5 Li s 49 -0.745230 3 H pz + 156 0.741804 8 H pz 47 0.718030 3 H px + 123 0.719406 7 Li s 154 -0.716058 8 H px + 9 -0.518597 1 Li pz 126 -0.467242 7 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.244445D-01 + MO Center= 1.1D-01, 1.5D+00, 1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.437889 1 Li s 32 1.477372 2 H s + 52 1.426110 4 H s 7 -1.200271 1 Li px + 102 -1.156180 6 Li s 9 -1.146225 1 Li pz + 10 -0.932232 1 Li s 123 -0.913650 7 Li s + 65 -0.870640 5 Li s 98 0.740525 6 Li s + + Vector 108 Occ=0.000000D+00 E= 8.340889D-01 + MO Center= 1.4D-01, 1.5D+00, 7.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.024610 4 H s 32 1.894785 2 H s + 65 -1.097129 5 Li s 14 -1.049292 1 Li s + 73 1.022693 5 Li s 10 -1.016829 1 Li s + 123 -1.001206 7 Li s 53 -0.988732 4 H s + 131 0.983667 7 Li s 102 -0.961891 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.441954D-01 + MO Center= 8.2D-03, -1.1D-01, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.480306 2 H s 52 -2.284340 4 H s + 123 -1.888643 7 Li s 65 1.780301 5 Li s + 142 1.030645 7 Li dxy 87 -1.005244 5 Li dyz + 33 -0.826644 2 H s 125 0.826722 7 Li py + 67 -0.798466 5 Li py 38 0.743175 2 H py + + Vector 110 Occ=0.000000D+00 E= 8.607675D-01 + MO Center= 5.5D-02, 8.3D-01, 5.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.154058 2 H s 52 2.161095 4 H s + 65 -1.344095 5 Li s 123 -1.346165 7 Li s + 102 1.112691 6 Li s 95 1.026227 6 Li px + 97 1.007340 6 Li pz 48 0.851761 3 H py + 155 -0.758114 8 H py 94 -0.655788 6 Li s + + Vector 111 Occ=0.000000D+00 E= 9.019264D-01 + MO Center= 8.0D-02, -6.6D-01, 8.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.508963 7 Li s 65 1.470625 5 Li s + 94 -1.344791 6 Li s 53 -1.072724 4 H s + 33 -1.057941 2 H s 115 0.788690 6 Li dyy + 59 0.664243 4 H pz 37 0.654416 2 H px + 142 -0.611920 7 Li dxy 52 0.605993 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.128826D+00 + MO Center= -3.7D-01, 3.1D-01, -6.8D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.916711 7 Li dyz 78 0.856026 5 Li dxy + 136 -0.724933 7 Li dxy 81 0.644839 5 Li dyz + 140 0.489635 7 Li dzz 145 0.469798 7 Li dyz + 77 -0.456533 5 Li dxx 84 -0.441621 5 Li dxy + 142 0.378475 7 Li dxy 87 -0.334356 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.139696D+00 + MO Center= -7.5D-02, 3.3D-01, -3.8D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.022367 5 Li dxy 139 0.926117 7 Li dyz + 81 0.657174 5 Li dyz 136 0.623151 7 Li dxy + 98 -0.614899 6 Li s 41 0.558149 3 H s + 84 -0.557522 5 Li dxy 148 -0.559911 8 H s + 145 -0.502624 7 Li dyz 43 -0.432982 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.153030D+00 + MO Center= -4.1D-01, 1.1D-01, -2.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.547700 7 Li s 65 1.481483 5 Li s + 145 -0.926441 7 Li dyz 84 0.888260 5 Li dxy + 139 0.863837 7 Li dyz 78 -0.815668 5 Li dxy + 140 0.818619 7 Li dzz 9 0.777610 1 Li pz + 7 -0.769767 1 Li px 141 0.767536 7 Li dxx + + Vector 115 Occ=0.000000D+00 E= 1.158618D+00 + MO Center= -6.4D-01, 2.3D-01, 3.8D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -1.247737 7 Li dxz 33 1.161248 2 H s + 123 -1.112078 7 Li s 53 -1.043192 4 H s + 65 1.043706 5 Li s 79 0.889109 5 Li dxz + 32 0.739014 2 H s 127 -0.739764 7 Li s + 143 0.729913 7 Li dxz 73 -0.715676 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.160759D+00 + MO Center= 2.4D-01, 8.5D-02, -7.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.511134 1 Li s 79 -1.192335 5 Li dxz + 98 -1.195033 6 Li s 137 -0.842764 7 Li dxz + 85 0.695736 5 Li dxz 69 -0.653545 5 Li s + 6 0.622107 1 Li s 81 0.538242 5 Li dyz + 53 0.521781 4 H s 143 0.495464 7 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.170528D+00 + MO Center= -1.6D-01, 1.3D-01, -4.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.043119 1 Li s 65 -1.259049 5 Li s + 123 -1.161475 7 Li s 102 -1.151528 6 Li s + 94 0.914770 6 Li s 77 0.865149 5 Li dxx + 140 0.797064 7 Li dzz 78 0.761593 5 Li dxy + 84 -0.712784 5 Li dxy 88 0.701705 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.183488D+00 + MO Center= -4.4D-01, 2.6D-02, 5.0D-04, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.855233 7 Li s 69 0.827821 5 Li s + 137 -0.732192 7 Li dxz 135 0.724976 7 Li dxx + 79 0.700330 5 Li dxz 65 0.696208 5 Li s + 131 0.697548 7 Li s 82 -0.661267 5 Li dzz + 33 -0.591406 2 H s 144 0.570665 7 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.185727D+00 + MO Center= 3.5D-01, -6.7D-01, -4.5D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.884367 4 H s 33 1.822674 2 H s + 14 1.599371 1 Li s 98 -1.514106 6 Li s + 123 -1.391404 7 Li s 65 -1.240168 5 Li s + 73 -1.229504 5 Li s 10 -1.188049 1 Li s + 131 -1.094235 7 Li s 102 0.897958 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.197614D+00 + MO Center= 2.4D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.576496 6 Li s 6 -2.356898 1 Li s + 115 -1.488900 6 Li dyy 98 1.308806 6 Li s + 27 1.134669 1 Li dyy 10 -1.007069 1 Li s + 111 -0.925514 6 Li dzz 106 -0.900935 6 Li dxx + 112 -0.766986 6 Li dxx 114 0.769026 6 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.201056D+00 + MO Center= 5.8D-01, -8.2D-01, 6.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.308458 2 H s 53 -1.279814 4 H s + 73 -1.067831 5 Li s 131 1.034152 7 Li s + 110 -0.972899 6 Li dyz 107 0.965595 6 Li dxy + 69 0.938567 5 Li s 127 -0.933445 7 Li s + 65 0.826136 5 Li s 123 -0.817841 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.214786D+00 + MO Center= 1.2D-01, -1.3D+00, 9.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.268091 6 Li s 6 -1.811185 1 Li s + 94 1.558991 6 Li s 102 -1.218631 6 Li s + 26 -1.159529 1 Li dxz 20 1.026134 1 Li dxz + 114 1.020486 6 Li dxz 108 -0.984649 6 Li dxz + 10 -0.975231 1 Li s 95 -0.846654 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.219426D+00 + MO Center= -8.2D-01, -1.3D+00, -8.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.102929 1 Li dyz 33 1.097782 2 H s + 123 -1.084374 7 Li s 53 -1.039170 4 H s + 19 1.022252 1 Li dxy 65 0.922690 5 Li s + 28 0.885857 1 Li dyz 25 -0.816384 1 Li dxy + 131 0.673962 7 Li s 73 -0.633210 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.222763D+00 + MO Center= -4.5D-01, -8.1D-01, -4.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.750567 5 Li s 127 -1.720954 7 Li s + 10 1.667861 1 Li s 65 -1.562623 5 Li s + 6 1.454431 1 Li s 123 -1.458733 7 Li s + 19 -0.824603 1 Li dxy 25 0.745357 1 Li dxy + 14 -0.728982 1 Li s 22 -0.699473 1 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.232573D+00 + MO Center= 6.7D-01, -1.2D+00, 6.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.152595 6 Li s 112 -1.055519 6 Li dxx + 117 -1.054851 6 Li dzz 6 1.013302 1 Li s + 107 1.005257 6 Li dxy 110 1.002624 6 Li dyz + 108 0.865137 6 Li dxz 65 0.858853 5 Li s + 115 -0.851442 6 Li dyy 123 0.834064 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.259536D+00 + MO Center= -7.9D-01, -9.5D-01, -7.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.469554 7 Li s 65 1.354865 5 Li s + 32 0.972837 2 H s 94 0.966300 6 Li s + 52 0.943683 4 H s 19 -0.878548 1 Li dxy + 22 -0.878258 1 Li dyz 10 0.827700 1 Li s + 53 -0.741792 4 H s 33 -0.715967 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.265894D+00 + MO Center= 3.7D-01, -8.5D-01, 3.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.316466 5 Li s 123 -2.266334 7 Li s + 83 -0.991581 5 Li dxx 146 0.979004 7 Li dzz + 86 -0.923177 5 Li dyy 144 0.902562 7 Li dyy + 110 0.888128 6 Li dyz 107 -0.876529 6 Li dxy + 88 -0.866036 5 Li dzz 141 0.847740 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.309045D+00 + MO Center= -4.1D-01, -1.0D+00, -4.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.893608 7 Li s 65 1.830403 5 Li s + 10 -1.610251 1 Li s 20 1.345195 1 Li dxz + 14 0.997609 1 Li s 26 -0.976543 1 Li dxz + 69 0.958379 5 Li s 94 0.958334 6 Li s + 127 0.961794 7 Li s 41 0.944922 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.318550D+00 + MO Center= -9.0D-01, -1.2D+00, -9.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.571627 7 Li s 65 1.540078 5 Li s + 22 0.826407 1 Li dyz 19 -0.800528 1 Li dxy + 23 0.760732 1 Li dzz 28 -0.751543 1 Li dyz + 18 -0.723668 1 Li dxx 25 0.723579 1 Li dxy + 33 0.721706 2 H s 53 -0.719483 4 H s + + Vector 130 Occ=0.000000D+00 E= 1.324395D+00 + MO Center= 1.5D-01, 2.4D+00, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.879866 8 H s 41 5.828765 3 H s + 47 2.692303 3 H px 49 2.661393 3 H pz + 154 2.673044 8 H px 156 2.641660 8 H pz + 6 -1.996356 1 Li s 14 1.600004 1 Li s + 102 -1.481753 6 Li s 42 1.380819 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.375183D+00 + MO Center= 4.8D-02, -6.3D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.594132 7 Li s 65 2.488313 5 Li s + 6 1.436820 1 Li s 146 -1.124349 7 Li dzz + 141 -1.081732 7 Li dxx 83 -1.075522 5 Li dxx + 88 -1.044437 5 Li dzz 138 -0.852754 7 Li dyy + 144 -0.825126 7 Li dyy 80 -0.816251 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.394963D+00 + MO Center= 4.8D-01, -9.8D-01, 3.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.290975 5 Li s 123 -1.170992 7 Li s + 111 0.777258 6 Li dzz 106 -0.744153 6 Li dxx + 83 -0.599185 5 Li dxx 80 -0.592351 5 Li dyy + 81 0.585084 5 Li dyz 88 -0.545003 5 Li dzz + 138 0.546998 7 Li dyy 146 0.544609 7 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.495367D+00 + MO Center= -4.3D-01, -1.9D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.577594 7 Li s 65 13.339370 5 Li s + 6 11.311622 1 Li s 141 -4.520474 7 Li dxx + 144 -4.490457 7 Li dyy 146 -4.511009 7 Li dzz + 83 -4.427318 5 Li dxx 88 -4.447484 5 Li dzz + 86 -4.414988 5 Li dyy 94 4.095249 6 Li s + + Vector 134 Occ=0.000000D+00 E= 1.519294D+00 + MO Center= -2.1D-01, 4.3D-01, -2.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.424552 5 Li s 123 -16.333495 7 Li s + 86 -5.390474 5 Li dyy 83 -5.359597 5 Li dxx + 88 -5.367840 5 Li dzz 141 5.336906 7 Li dxx + 144 5.358778 7 Li dyy 146 5.339020 7 Li dzz + 61 -2.811583 5 Li s 119 2.796056 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.576773D+00 + MO Center= -6.5D-01, -9.6D-01, -6.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.715617 1 Li s 65 -9.165543 5 Li s + 94 9.068893 6 Li s 123 -8.952925 7 Li s + 24 -6.562021 1 Li dxx 29 -6.565218 1 Li dzz + 27 -6.470236 1 Li dyy 83 3.308594 5 Li dxx + 2 -3.269242 1 Li s 146 3.249938 7 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.602365D+00 + MO Center= 8.3D-01, -1.5D+00, 8.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.731698 6 Li s 6 -9.339438 1 Li s + 112 -7.508445 6 Li dxx 117 -7.499154 6 Li dzz + 115 -7.046136 6 Li dyy 109 -3.839143 6 Li dyy + 90 -3.791605 6 Li s 106 -3.532047 6 Li dxx + 111 -3.531929 6 Li dzz 24 3.404911 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.258565D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.142212 1 Li s 148 2.115413 8 H s + 73 -1.874030 5 Li s 131 -1.878163 7 Li s + 149 -1.453539 8 H s 147 -1.284922 8 H s + 42 -0.978004 3 H s 40 -0.943820 3 H s + 41 0.903725 3 H s 150 0.787249 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.322153D+00 + MO Center= 9.4D-02, 2.7D+00, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.892271 3 H s 102 3.549527 6 Li s + 148 -3.415121 8 H s 14 -2.613000 1 Li s + 42 -2.297746 3 H s 149 1.893653 8 H s + 43 1.784221 3 H s 150 -1.509735 8 H s + 40 -1.271581 3 H s 147 0.931139 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.390447D+00 + MO Center= 2.0D-01, -1.2D+00, -4.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.348536 4 H s 32 3.045241 2 H s + 51 2.108196 4 H s 31 -1.894842 2 H s + 53 1.415179 4 H s 50 -1.224958 4 H s + 33 -1.196572 2 H s 30 1.099538 2 H s + 97 -0.549485 6 Li pz 67 -0.509465 5 Li py + + Vector 140 Occ=0.000000D+00 E= 2.393009D+00 + MO Center= -5.3D-02, -1.2D+00, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.004699 2 H s 52 2.660613 4 H s + 31 -2.102873 2 H s 33 -2.084702 2 H s + 53 -1.945081 4 H s 51 -1.886965 4 H s + 30 1.231770 2 H s 50 1.106835 4 H s + 6 1.021875 1 Li s 98 0.973695 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.191290D+00 + MO Center= 1.8D-01, 2.7D+00, 1.9D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.635876 8 H s 41 0.630517 3 H s + 14 0.536400 1 Li s 44 0.531851 3 H px + 46 0.525676 3 H pz 151 -0.515545 8 H px + 153 -0.509415 8 H pz 42 -0.484502 3 H s + 73 -0.448902 5 Li s 131 -0.449167 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.520218D+00 + MO Center= 2.2D-01, 2.7D+00, 2.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.988967 5 Li s 123 -0.973162 7 Li s + 153 0.641477 8 H pz 151 -0.633204 8 H px + 46 0.565925 3 H pz 44 -0.559222 3 H px + 156 -0.342586 8 H pz 154 0.338477 8 H px + 88 -0.334933 5 Li dzz 141 0.326646 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.568210D+00 + MO Center= 2.4D-01, 2.6D+00, 2.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.564023 7 Li s 65 1.549924 5 Li s + 152 0.929353 8 H py 6 -0.901985 1 Li s + 45 0.757565 3 H py 88 -0.643496 5 Li dzz + 141 -0.642952 7 Li dxx 146 -0.634416 7 Li dzz + 83 -0.624816 5 Li dxx 144 -0.558589 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.762108D+00 + MO Center= 6.6D-02, -1.1D+00, 6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.236983 2 H s 52 -1.232633 4 H s + 35 -0.710317 2 H py 55 0.705033 4 H py + 38 0.506441 2 H py 58 -0.502298 4 H py + 123 -0.482748 7 Li s 65 0.472611 5 Li s + 56 0.446538 4 H pz 34 -0.441405 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.786617D+00 + MO Center= 7.7D-02, -3.8D-01, 6.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.123620 6 Li s 32 -0.848646 2 H s + 52 -0.846093 4 H s 10 0.729440 1 Li s + 102 -0.638095 6 Li s 55 0.624041 4 H py + 35 0.619908 2 H py 14 0.500780 1 Li s + 45 -0.500661 3 H py 123 0.464390 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.794821D+00 + MO Center= 1.5D-01, 2.6D+00, 1.6D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.671854 3 H pz 44 0.665076 3 H px + 153 0.603033 8 H pz 151 -0.596797 8 H px + 49 0.492026 3 H pz 47 -0.486865 3 H px + 156 -0.451946 8 H pz 154 0.447537 8 H px + 52 0.195382 4 H s 32 -0.188680 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.812719D+00 + MO Center= 1.4D-01, 1.9D+00, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.855664 3 H py 152 -0.758980 8 H py + 65 0.749151 5 Li s 123 0.743016 7 Li s + 48 -0.648434 3 H py 155 0.579208 8 H py + 102 -0.556945 6 Li s 32 -0.441168 2 H s + 52 -0.441919 4 H s 95 -0.421182 6 Li px + + Vector 148 Occ=0.000000D+00 E= 3.836262D+00 + MO Center= 1.6D-03, -1.2D+00, 5.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.322740 1 Li s 6 1.277095 1 Li s + 65 0.899790 5 Li s 123 0.903367 7 Li s + 102 0.814841 6 Li s 32 -0.771756 2 H s + 52 -0.760342 4 H s 36 -0.742710 2 H pz + 54 -0.721671 4 H px 9 0.623585 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.836875D+00 + MO Center= 7.9D-02, -1.2D+00, 3.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.864619 4 H px 36 0.840754 2 H pz + 57 0.644314 4 H px 39 -0.626542 2 H pz + 7 0.459618 1 Li px 9 -0.449012 1 Li pz + 29 -0.285901 1 Li dzz 24 0.284067 1 Li dxx + 35 0.247703 2 H py 55 -0.228296 4 H py + + Vector 150 Occ=0.000000D+00 E= 3.934865D+00 + MO Center= 5.0D-02, -1.2D+00, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.778094 2 H px 56 -0.766940 4 H pz + 37 -0.661591 2 H px 59 0.651920 4 H pz + 65 0.551811 5 Li s 123 -0.537346 7 Li s + 35 -0.511212 2 H py 55 0.510398 4 H py + 38 0.447002 2 H py 58 -0.445068 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.973045D+00 + MO Center= 1.2D-01, -1.2D+00, 7.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.352140 6 Li s 56 0.714091 4 H pz + 34 0.691296 2 H px 6 0.657079 1 Li s + 59 -0.640121 4 H pz 37 -0.620541 2 H px + 36 -0.465919 2 H pz 54 -0.450633 4 H px + 39 0.418241 2 H pz 57 0.404407 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.322551D+00 + MO Center= -3.1D-01, 4.7D-02, 1.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.229235 7 Li s 65 2.734407 5 Li s + 94 1.855799 6 Li s 118 -1.134534 7 Li s + 6 -1.074147 1 Li s 60 -0.967356 5 Li s + 119 0.894293 7 Li s 141 -0.834814 7 Li dxx + 144 -0.831197 7 Li dyy 146 -0.815133 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.326283D+00 + MO Center= 1.2D-02, 3.4D-01, -4.5D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.620968 5 Li s 123 -3.210459 7 Li s + 60 -1.215493 5 Li s 118 1.072909 7 Li s + 86 -0.956921 5 Li dyy 88 -0.959826 5 Li dzz + 83 -0.949697 5 Li dxx 61 0.935600 5 Li s + 131 -0.851407 7 Li s 141 0.853007 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357033D+00 + MO Center= -5.0D-01, -1.3D+00, -5.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.762868 1 Li s 94 -2.428317 6 Li s + 1 -1.295260 1 Li s 2 1.013221 1 Li s + 27 -0.974742 1 Li dyy 65 0.979449 5 Li s + 24 -0.959687 1 Li dxx 29 -0.960409 1 Li dzz + 14 0.951667 1 Li s 123 0.905552 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.403315D+00 + MO Center= 3.0D-01, -1.4D+00, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.428242 6 Li s 6 2.504723 1 Li s + 89 -1.251413 6 Li s 90 1.007320 6 Li s + 112 -0.934338 6 Li dxx 117 -0.934374 6 Li dzz + 1 -0.911569 1 Li s 115 -0.889328 6 Li dyy + 106 -0.827699 6 Li dxx 111 -0.827957 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.724544D+00 + MO Center= 1.9D-01, 2.7D+00, 2.0D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.526865 3 H s 148 -1.529574 8 H s + 102 -1.051989 6 Li s 14 1.024887 1 Li s + 47 0.944002 3 H px 154 0.943037 8 H px + 49 0.932580 3 H pz 156 0.931698 8 H pz + 44 -0.820461 3 H px 151 -0.822889 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781632D+00 + Vector 1 Occ=1.000000D+00 E=-1.781657D+00 MO Center= -2.1D+00, 3.5D-01, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.586908 7 Li s 119 0.437451 7 Li s + 123 0.078535 7 Li s 146 -0.032935 7 Li dzz + 144 -0.032725 7 Li dyy 73 0.032404 5 Li s + 141 -0.032444 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-1.781136D+00 - MO Center= 1.7D+00, 3.6D-01, -2.1D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781160D+00 + MO Center= 1.7D+00, 3.7D-01, -2.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.586907 5 Li s 61 0.437442 5 Li s + 65 0.078674 5 Li s 83 -0.032944 5 Li dxx + 86 -0.032779 5 Li dyy 88 -0.032503 5 Li dzz + 131 0.032483 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.768766D+00 + Vector 3 Occ=1.000000D+00 E=-1.768818D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587125 6 Li s 90 0.435316 6 Li s + 89 0.587126 6 Li s 90 0.435313 6 Li s + 94 0.094479 6 Li s 112 -0.039514 6 Li dxx + 117 -0.039500 6 Li dzz 115 -0.037711 6 Li dyy + 102 -0.034592 6 Li s 98 0.027000 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758609D+00 + Vector 4 Occ=1.000000D+00 E=-1.758642D+00 MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587295 1 Li s 2 0.434064 1 Li s + 1 0.587295 1 Li s 2 0.434063 1 Li s + 6 0.101088 1 Li s 24 -0.043954 1 Li dxx + 29 -0.043937 1 Li dzz 27 -0.042085 1 Li dyy + 10 0.031388 1 Li s 14 -0.028345 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.860234D-01 + Vector 5 Occ=1.000000D+00 E=-3.860028D-01 MO Center= 1.9D-01, 2.7D+00, 2.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247557 3 H s 148 0.242976 8 H s - 149 0.207392 8 H s 42 0.187125 3 H s - 40 0.180596 3 H s 147 0.180346 8 H s + 41 0.247568 3 H s 148 0.242982 8 H s + 149 0.207465 8 H s 42 0.187145 3 H s + 40 0.180558 3 H s 147 0.180307 8 H s + 14 -0.119029 1 Li s 73 0.087374 5 Li s + 131 0.087420 7 Li s 102 -0.049277 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.860797D-01 + Vector 6 Occ=1.000000D+00 E=-2.860274D-01 MO Center= 6.1D-02, -1.1D+00, 7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.276252 2 H s 52 0.273725 4 H s - 94 0.199154 6 Li s 6 0.176349 1 Li s - 31 0.170257 2 H s 51 0.168606 4 H s + 32 0.276063 2 H s 52 0.273525 4 H s + 94 0.199328 6 Li s 6 0.176368 1 Li s + 31 0.170241 2 H s 51 0.168585 4 H s + 33 -0.134159 2 H s 53 -0.133934 4 H s + 123 0.127198 7 Li s 65 0.125535 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.524713D-01 + Vector 7 Occ=1.000000D+00 E=-2.525001D-01 MO Center= 9.3D-02, -1.1D+00, 6.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.307622 4 H s 32 0.305195 2 H s - 51 -0.192403 4 H s 31 0.191053 2 H s - 65 -0.156925 5 Li s 123 0.156605 7 Li s + 52 -0.307407 4 H s 32 0.304977 2 H s + 51 -0.192401 4 H s 31 0.191046 2 H s + 65 -0.156942 5 Li s 123 0.156618 7 Li s + 50 -0.126192 4 H s 30 0.125265 2 H s + 61 0.060172 5 Li s 119 -0.060057 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.563850D-01 - MO Center= -6.3D-01, 9.3D-01, 6.6D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.563877D-01 + MO Center= -6.4D-01, 9.3D-01, 6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.473869 7 Li s 123 0.398733 7 Li s - 69 0.334674 5 Li s 65 0.303616 5 Li s - 33 -0.172583 2 H s + 127 0.474015 7 Li s 123 0.398974 7 Li s + 69 0.333924 5 Li s 65 0.303236 5 Li s + 33 -0.172025 2 H s 10 0.141377 1 Li s + 53 -0.133974 4 H s 124 -0.133827 7 Li px + 125 0.124297 7 Li py 126 0.118305 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.547832D-01 - MO Center= 4.9D-01, 1.2D+00, -7.9D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.547941D-01 + MO Center= 4.9D-01, 1.2D+00, -8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.569666 5 Li s 127 -0.461690 7 Li s - 65 0.397168 5 Li s 73 0.350010 5 Li s - 131 -0.346065 7 Li s 123 -0.303470 7 Li s - 53 -0.166765 4 H s 67 0.152664 5 Li py - 68 -0.152000 5 Li pz + 69 0.569725 5 Li s 127 -0.461060 7 Li s + 65 0.397320 5 Li s 73 0.351683 5 Li s + 131 -0.347265 7 Li s 123 -0.302972 7 Li s + 53 -0.166335 4 H s 67 0.152850 5 Li py + 68 -0.152018 5 Li pz 125 -0.123233 7 Li py - Vector 10 Occ=0.000000D+00 E=-1.473471D-01 + Vector 10 Occ=0.000000D+00 E=-1.473356D-01 MO Center= 1.3D+00, -1.1D+00, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.783087 6 Li s 102 0.537432 6 Li s - 94 0.305403 6 Li s 14 -0.278419 1 Li s - 33 -0.211959 2 H s 53 -0.208549 4 H s - 43 -0.206207 3 H s 6 -0.189870 1 Li s - 150 0.187115 8 H s + 98 0.781832 6 Li s 102 0.540605 6 Li s + 94 0.305301 6 Li s 14 -0.279018 1 Li s + 33 -0.211632 2 H s 53 -0.208226 4 H s + 43 -0.206747 3 H s 6 -0.190184 1 Li s + 150 0.187597 8 H s 69 -0.134859 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.324034D-01 + Vector 11 Occ=0.000000D+00 E=-1.323846D-01 MO Center= -8.7D-01, -2.3D+00, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.668356 1 Li s 10 0.500909 1 Li s - 33 -0.333046 2 H s 53 -0.329720 4 H s - 98 0.328776 6 Li s 6 0.303729 1 Li s - 73 -0.218675 5 Li s 131 -0.214035 7 Li s - 12 -0.183113 1 Li py + 14 0.669031 1 Li s 10 0.499550 1 Li s + 33 -0.333522 2 H s 53 -0.330189 4 H s + 98 0.328958 6 Li s 6 0.303782 1 Li s + 73 -0.221358 5 Li s 131 -0.216660 7 Li s + 12 -0.183949 1 Li py 43 0.142200 3 H s - Vector 12 Occ=0.000000D+00 E=-1.092509D-01 + Vector 12 Occ=0.000000D+00 E=-1.092444D-01 MO Center= 4.1D-01, -9.4D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.906714 6 Li s 14 -0.747540 1 Li s - 100 0.621317 6 Li py 43 -0.617506 3 H s - 150 0.522342 8 H s 10 0.397376 1 Li s - 104 0.191838 6 Li py 33 -0.177493 2 H s - 53 -0.162426 4 H s 6 0.159567 1 Li s + 102 0.906862 6 Li s 14 -0.751352 1 Li s + 100 0.622941 6 Li py 43 -0.619600 3 H s + 150 0.524346 8 H s 10 0.398188 1 Li s + 104 0.188641 6 Li py 33 -0.175847 2 H s + 53 -0.160687 4 H s 6 0.159256 1 Li s - Vector 13 Occ=0.000000D+00 E=-1.070600D-01 - MO Center= 1.3D-01, -1.1D-01, 2.4D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.070629D-01 + MO Center= 1.3D-01, -1.0D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.638107 5 Li s 131 -0.620322 7 Li s - 33 0.571538 2 H s 53 -0.547584 4 H s - 128 -0.434829 7 Li px 72 0.416665 5 Li pz - 127 -0.343619 7 Li s 69 0.325690 5 Li s - 99 0.267097 6 Li px 101 -0.259843 6 Li pz + 73 0.638097 5 Li s 131 -0.620459 7 Li s + 33 0.570413 2 H s 53 -0.546483 4 H s + 128 -0.435104 7 Li px 72 0.416965 5 Li pz + 127 -0.343602 7 Li s 69 0.325518 5 Li s + 99 0.266979 6 Li px 101 -0.259687 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.048846D-01 - MO Center= -3.1D-02, 1.8D-01, -1.2D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.048838D-01 + MO Center= -3.2D-02, 1.8D-01, -1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.085858 6 Li s 150 -1.040709 8 H s - 43 1.022767 3 H s 10 -0.599519 1 Li s - 98 0.451139 6 Li s 53 0.443879 4 H s - 33 0.398973 2 H s 14 0.330204 1 Li s - 131 0.283949 7 Li s 70 -0.261401 5 Li px + 102 -1.084328 6 Li s 150 -1.040986 8 H s + 43 1.022530 3 H s 10 -0.599427 1 Li s + 98 0.452360 6 Li s 53 0.443924 4 H s + 33 0.399181 2 H s 14 0.332598 1 Li s + 131 0.282440 7 Li s 70 -0.261798 5 Li px - Vector 15 Occ=0.000000D+00 E=-9.625989D-02 - MO Center= 6.6D-02, -8.9D-01, 1.2D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.623435D-02 + MO Center= 6.6D-02, -8.8D-01, 1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.524440 2 H s 53 -0.517866 4 H s - 129 0.495234 7 Li py 71 -0.476799 5 Li py - 131 -0.379315 7 Li s 73 0.372955 5 Li s - 101 -0.359659 6 Li pz 99 0.349993 6 Li px - 72 -0.294545 5 Li pz 128 0.293628 7 Li px + 33 0.527146 2 H s 53 -0.520475 4 H s + 129 0.496706 7 Li py 71 -0.478160 5 Li py + 131 -0.403985 7 Li s 73 0.397801 5 Li s + 101 -0.360347 6 Li pz 99 0.350701 6 Li px + 72 -0.294887 5 Li pz 128 0.294016 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.071568D-02 - MO Center= 8.6D-02, 6.4D-01, 4.3D-03, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.069706D-02 + MO Center= 8.5D-02, 6.3D-01, 2.9D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.495007 1 Li s 102 -0.715863 6 Li s - 150 -0.641415 8 H s 71 -0.530390 5 Li py - 129 -0.522478 7 Li py 131 -0.522645 7 Li s - 73 -0.509625 5 Li s 100 0.391000 6 Li py - 127 0.389566 7 Li s 69 0.371439 5 Li s + 14 1.469812 1 Li s 102 -0.712212 6 Li s + 150 -0.642672 8 H s 71 -0.533193 5 Li py + 129 -0.525192 7 Li py 131 -0.511327 7 Li s + 73 -0.497322 5 Li s 100 0.392004 6 Li py + 127 0.389576 7 Li s 69 0.371369 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.708368D-02 - MO Center= 5.1D-01, 1.7D+00, 5.4D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.701558D-02 + MO Center= 5.1D-01, 1.7D+00, 5.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.825223 1 Li s 131 -3.488546 7 Li s - 73 -3.429811 5 Li s 102 -0.948621 6 Li s - 10 0.807300 1 Li s 16 0.697698 1 Li py - 134 0.680052 7 Li pz 74 0.661054 5 Li px - 15 0.656355 1 Li px 17 0.655077 1 Li pz + 14 6.830425 1 Li s 131 -3.462563 7 Li s + 73 -3.402808 5 Li s 102 -1.004657 6 Li s + 10 0.803003 1 Li s 16 0.691892 1 Li py + 134 0.678337 7 Li pz 15 0.657664 1 Li px + 17 0.656711 1 Li pz 74 0.658988 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.171065D-02 - MO Center= 2.1D-01, -8.1D-01, 1.9D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.166958D-02 + MO Center= 2.0D-01, -8.0D-01, 1.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.212089 5 Li s 131 -1.155928 7 Li s - 33 0.770603 2 H s 53 -0.762610 4 H s - 99 0.700680 6 Li px 101 -0.700879 6 Li pz - 130 0.519837 7 Li pz 70 -0.500787 5 Li px - 134 0.444321 7 Li pz 74 -0.440611 5 Li px + 73 1.273085 5 Li s 131 -1.214896 7 Li s + 33 0.779245 2 H s 53 -0.770905 4 H s + 99 0.705787 6 Li px 101 -0.705923 6 Li pz + 130 0.520626 7 Li pz 70 -0.501546 5 Li px + 134 0.446267 7 Li pz 74 -0.442968 5 Li px - Vector 19 Occ=0.000000D+00 E=-6.963486D-02 - MO Center= 3.8D-01, 3.6D-01, 3.8D-01, r^2= 2.8D+01 + Vector 19 Occ=0.000000D+00 E=-6.959238D-02 + MO Center= 3.6D-01, 4.1D-01, 3.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.834412 6 Li s 150 2.409234 8 H s - 14 -2.205687 1 Li s 43 -1.974456 3 H s - 98 1.315603 6 Li s 131 -1.070572 7 Li s - 73 -1.042016 5 Li s 104 0.879900 6 Li py - 128 -0.854639 7 Li px 72 -0.833624 5 Li pz + 102 3.827045 6 Li s 150 2.426810 8 H s + 14 -2.190847 1 Li s 43 -1.999053 3 H s + 98 1.333806 6 Li s 131 -1.071518 7 Li s + 73 -1.042892 5 Li s 104 0.857293 6 Li py + 128 -0.854705 7 Li px 72 -0.833533 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.503664D-02 - MO Center= 6.5D-01, -1.7D+00, 6.3D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.486525D-02 + MO Center= 6.5D-01, -1.6D+00, 6.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.631199 6 Li s 73 -3.376381 5 Li s - 131 -3.373128 7 Li s 43 -1.538153 3 H s - 33 -1.255183 2 H s 53 -1.256685 4 H s - 103 -1.131915 6 Li px 105 -1.112446 6 Li pz - 14 -1.081265 1 Li s 98 0.964217 6 Li s + 102 8.853266 6 Li s 73 -3.501562 5 Li s + 131 -3.498582 7 Li s 43 -1.547732 3 H s + 33 -1.272039 2 H s 53 -1.273223 4 H s + 103 -1.175922 6 Li px 105 -1.155270 6 Li pz + 14 -1.057839 1 Li s 98 0.936462 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.318819D-02 - MO Center= -4.1D-01, -1.7D+00, -4.0D-01, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.299768D-02 + MO Center= -4.5D-01, -1.7D+00, -4.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.156704 6 Li s 73 -1.587630 5 Li s - 131 -1.548673 7 Li s 10 1.242949 1 Li s - 43 -1.080755 3 H s 98 -1.071139 6 Li s - 150 0.970606 8 H s 14 -0.803668 1 Li s - 33 0.801409 2 H s 53 0.798371 4 H s + 102 3.162593 6 Li s 73 -1.345395 5 Li s + 14 -1.317191 1 Li s 131 -1.301177 7 Li s + 10 1.253683 1 Li s 98 -1.105385 6 Li s + 43 -1.089547 3 H s 150 0.993930 8 H s + 33 0.839158 2 H s 53 0.835565 4 H s - Vector 22 Occ=0.000000D+00 E=-6.132229D-02 - MO Center= 8.3D-01, 2.9D-01, 8.3D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.120012D-02 + MO Center= 8.2D-01, 2.3D-01, 8.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.864600 5 Li s 131 -2.841390 7 Li s - 103 -1.255237 6 Li px 105 1.256928 6 Li pz - 101 1.040739 6 Li pz 76 1.027788 5 Li pz - 99 -1.026151 6 Li px 132 -1.024183 7 Li px - 13 -0.686129 1 Li pz 72 0.680735 5 Li pz + 73 3.028055 5 Li s 131 -3.005280 7 Li s + 103 -1.258697 6 Li px 105 1.259482 6 Li pz + 76 1.055810 5 Li pz 101 1.057071 6 Li pz + 132 -1.051886 7 Li px 99 -1.041407 6 Li px + 13 -0.699077 1 Li pz 72 0.692053 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.844087D-02 - MO Center= 1.5D+00, -3.3D-01, 1.5D+00, r^2= 3.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.827718D-02 + MO Center= 1.5D+00, -3.0D-01, 1.5D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.080028 1 Li s 73 -3.964106 5 Li s - 131 -3.978631 7 Li s 102 -2.655963 6 Li s - 10 2.308077 1 Li s 150 -2.217194 8 H s - 43 1.888325 3 H s 15 1.595133 1 Li px - 17 1.558759 1 Li pz 105 1.149702 6 Li pz + 14 10.548743 1 Li s 73 -3.950420 5 Li s + 131 -3.960461 7 Li s 10 2.349596 1 Li s + 150 -2.208006 8 H s 102 -2.170508 6 Li s + 43 1.867738 3 H s 15 1.506615 1 Li px + 17 1.471407 1 Li pz 100 1.092532 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.364829D-02 - MO Center= -7.5D-01, 9.2D-01, -4.1D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.329234D-02 + MO Center= -7.1D-01, 9.4D-01, -3.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.932783 1 Li pz 15 0.904083 1 Li px - 103 -0.737381 6 Li px 105 0.710065 6 Li pz - 13 -0.686600 1 Li pz 132 -0.688839 7 Li px - 128 -0.680939 7 Li px 11 0.669537 1 Li px - 72 0.661593 5 Li pz 76 0.634287 5 Li pz + 17 -0.968950 1 Li pz 15 0.941683 1 Li px + 13 -0.693703 1 Li pz 11 0.676903 1 Li px + 128 -0.678730 7 Li px 73 -0.663526 5 Li s + 103 -0.663217 6 Li px 72 0.659699 5 Li pz + 105 0.641662 6 Li pz 132 -0.560680 7 Li px - Vector 25 Occ=0.000000D+00 E=-5.181443D-02 - MO Center= -6.8D-01, 1.1D+00, -9.6D-01, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.130025D-02 + MO Center= -7.1D-01, 1.0D+00, -9.6D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.486584 1 Li s 131 -3.149439 7 Li s - 73 -3.089732 5 Li s 102 2.419485 6 Li s - 134 1.141402 7 Li pz 74 1.127989 5 Li px - 98 1.113410 6 Li s 43 -0.920402 3 H s - 76 -0.911747 5 Li pz 10 0.892741 1 Li s + 14 4.372136 1 Li s 131 -2.902767 7 Li s + 73 -2.821648 5 Li s 102 2.018331 6 Li s + 98 1.148046 6 Li s 134 1.088100 7 Li pz + 74 1.072426 5 Li px 10 0.938530 1 Li s + 43 -0.900802 3 H s 76 -0.846649 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.725500D-02 - MO Center= 7.7D-01, -2.8D+00, 7.6D-01, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.660484D-02 + MO Center= 7.0D-01, -2.8D+00, 7.0D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.853694 6 Li s 73 -5.165854 5 Li s - 131 -5.102342 7 Li s 14 4.585075 1 Li s - 98 1.773125 6 Li s 16 1.702743 1 Li py - 103 -1.639065 6 Li px 105 -1.619899 6 Li pz - 104 1.605841 6 Li py 33 -1.549932 2 H s + 102 5.160236 6 Li s 73 -4.665853 5 Li s + 131 -4.603544 7 Li s 14 4.243171 1 Li s + 98 1.872157 6 Li s 33 -1.589763 2 H s + 16 1.578918 1 Li py 53 -1.579412 4 H s + 103 -1.537336 6 Li px 105 -1.520102 6 Li pz - Vector 27 Occ=0.000000D+00 E=-4.602796D-02 - MO Center= -1.2D+00, -4.2D-01, -1.2D+00, r^2= 6.1D+01 + Vector 27 Occ=0.000000D+00 E=-4.574192D-02 + MO Center= -1.2D+00, -4.0D-01, -1.2D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.845532 7 Li s 73 -1.662680 5 Li s - 132 0.914286 7 Li px 17 -0.868065 1 Li pz - 76 -0.872270 5 Li pz 15 0.852423 1 Li px - 105 0.391353 6 Li pz 103 -0.348858 6 Li px - 127 0.259226 7 Li s 69 -0.256096 5 Li s + 131 1.503596 7 Li s 73 -1.330000 5 Li s + 132 0.837547 7 Li px 17 -0.826740 1 Li pz + 15 0.809119 1 Li px 76 -0.797902 5 Li pz + 105 0.436326 6 Li pz 103 -0.391747 6 Li px + 127 0.279809 7 Li s 69 -0.274776 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.376698D-02 - MO Center= -1.3D+00, -4.6D-01, -1.3D+00, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.319616D-02 + MO Center= -1.2D+00, -5.0D-01, -1.2D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.951712 6 Li s 73 -8.177361 5 Li s - 131 -8.034990 7 Li s 14 2.804490 1 Li s - 104 2.528105 6 Li py 16 1.904025 1 Li py - 98 1.557223 6 Li s 103 -1.533386 6 Li px - 105 -1.489572 6 Li pz 76 -1.464888 5 Li pz + 102 14.187575 6 Li s 73 -8.514289 5 Li s + 131 -8.383160 7 Li s 14 3.258688 1 Li s + 104 2.569684 6 Li py 16 1.977957 1 Li py + 98 1.685189 6 Li s 103 -1.585254 6 Li px + 105 -1.541610 6 Li pz 76 -1.505152 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.023371D-02 - MO Center= -1.0D-01, -1.8D+00, 6.5D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.958608D-02 + MO Center= 4.2D-01, -1.8D+00, 5.1D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.187641 5 Li s 131 -3.136901 7 Li s - 102 -1.963498 6 Li s 76 1.794232 5 Li pz - 33 1.204873 2 H s 105 1.184395 6 Li pz - 14 -1.107192 1 Li s 74 -1.105525 5 Li px - 134 1.050779 7 Li pz 132 -0.905159 7 Li px + 73 4.355043 5 Li s 131 -3.869185 7 Li s + 76 1.386385 5 Li pz 132 -1.260385 7 Li px + 33 1.046769 2 H s 74 -1.022150 5 Li px + 53 -0.997695 4 H s 105 0.993123 6 Li pz + 134 0.985655 7 Li pz 103 -0.953383 6 Li px - Vector 30 Occ=0.000000D+00 E=-4.021017D-02 - MO Center= -1.0D+00, -1.6D+00, -1.7D+00, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.941361D-02 + MO Center= -1.5D+00, -1.6D+00, -1.6D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.889152 6 Li s 131 -5.618026 7 Li s - 73 -2.606122 5 Li s 14 2.388564 1 Li s - 16 1.709423 1 Li py 132 -1.682078 7 Li px - 98 1.635714 6 Li s 53 -0.907806 4 H s - 100 0.907718 6 Li py 17 0.887476 1 Li pz + 102 6.537713 6 Li s 131 -4.392579 7 Li s + 73 -4.274910 5 Li s 14 2.179532 1 Li s + 98 1.758954 6 Li s 16 1.739213 1 Li py + 132 -1.340219 7 Li px 76 -1.271930 5 Li pz + 100 0.962232 6 Li py 15 0.885472 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.695539D-02 - MO Center= 1.9D-01, 1.5D-02, 1.4D-01, r^2= 7.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.618520D-02 + MO Center= 1.8D-01, 1.5D-02, 1.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.493617 1 Li s 131 -16.391469 7 Li s - 73 -15.862158 5 Li s 102 13.250164 6 Li s - 133 3.311916 7 Li py 75 3.270084 5 Li py - 134 2.615677 7 Li pz 74 2.476792 5 Li px - 132 -2.351804 7 Li px 76 -2.301125 5 Li pz + 14 19.504129 1 Li s 131 -16.106845 7 Li s + 73 -15.549345 5 Li s 102 12.643563 6 Li s + 133 3.270952 7 Li py 75 3.223049 5 Li py + 134 2.605302 7 Li pz 74 2.464908 5 Li px + 132 -2.268681 7 Li px 76 -2.217160 5 Li pz - Vector 32 Occ=0.000000D+00 E=-3.520566D-02 - MO Center= -2.0D-01, -1.4D+00, -2.7D-01, r^2= 5.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.490300D-02 + MO Center= -1.9D-01, -1.4D+00, -2.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.396211 5 Li s 131 -19.116576 7 Li s - 15 -4.629502 1 Li px 17 4.615186 1 Li pz - 127 -3.775312 7 Li s 69 3.746003 5 Li s - 75 -3.564992 5 Li py 133 3.478853 7 Li py - 103 -2.697341 6 Li px 105 2.677009 6 Li pz + 73 18.826029 5 Li s 131 -18.494267 7 Li s + 15 -4.440074 1 Li px 17 4.420880 1 Li pz + 127 -3.909412 7 Li s 69 3.883680 5 Li s + 75 -3.400514 5 Li py 133 3.303840 7 Li py + 33 2.639154 2 H s 53 -2.609331 4 H s - Vector 33 Occ=0.000000D+00 E=-2.791652D-02 - MO Center= 2.2D+00, -1.3D+00, 2.2D+00, r^2= 8.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.703807D-02 + MO Center= 2.1D+00, -1.2D+00, 2.1D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.816411 6 Li s 14 38.155206 1 Li s - 103 6.994941 6 Li px 105 6.861082 6 Li pz - 17 5.728620 1 Li pz 15 5.654425 1 Li px - 10 -2.208554 1 Li s 104 -2.214791 6 Li py - 16 2.186404 1 Li py 134 1.594505 7 Li pz + 102 -38.496484 6 Li s 14 37.773088 1 Li s + 103 6.751250 6 Li px 105 6.620329 6 Li pz + 17 5.394891 1 Li pz 15 5.325467 1 Li px + 104 -2.660970 6 Li py 16 2.582799 1 Li py + 10 -2.084073 1 Li s 134 1.791537 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.640906D-02 - MO Center= -4.4D-01, -1.0D+00, -4.4D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.552203D-02 + MO Center= -3.3D-01, -1.0D+00, -3.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.958582 6 Li py 16 -3.615838 1 Li py - 14 -3.464916 1 Li s 102 3.362088 6 Li s - 132 -2.470248 7 Li px 76 -2.413914 5 Li pz - 134 -2.041888 7 Li pz 74 -1.999002 5 Li px - 15 1.889362 1 Li px 98 -1.800316 6 Li s + 104 -3.683652 6 Li py 16 3.397191 1 Li py + 15 -2.360022 1 Li px 17 -2.280040 1 Li pz + 132 2.287217 7 Li px 76 2.227618 5 Li pz + 74 1.856572 5 Li px 134 1.854875 7 Li pz + 105 -1.822273 6 Li pz 103 -1.752760 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.573158D-02 - MO Center= 6.8D-01, -1.0D-01, 6.3D-01, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.483153D-02 + MO Center= 6.8D-01, -2.8D-01, 6.4D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.867686 5 Li s 131 -6.762161 7 Li s - 74 -4.251099 5 Li px 134 4.162019 7 Li pz - 105 -3.145127 6 Li pz 103 2.944368 6 Li px - 15 -2.729880 1 Li px 17 2.647125 1 Li pz - 101 1.332251 6 Li pz 99 -1.292639 6 Li px + 73 4.650583 5 Li s 131 -4.560210 7 Li s + 74 -3.952452 5 Li px 134 3.877373 7 Li pz + 105 -3.539852 6 Li pz 103 3.366022 6 Li px + 15 -2.454909 1 Li px 17 2.393519 1 Li pz + 101 1.305168 6 Li pz 99 -1.273478 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.281651D-02 - MO Center= -8.4D-01, 1.7D+00, -7.8D-01, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.172103D-02 + MO Center= -8.3D-01, 1.9D+00, -7.5D-01, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.498019 5 Li s 131 -19.380369 7 Li s - 76 5.035392 5 Li pz 132 -5.002766 7 Li px - 103 -4.434517 6 Li px 105 4.435980 6 Li pz - 75 -3.453360 5 Li py 133 3.410860 7 Li py - 33 -2.676339 2 H s 53 2.661626 4 H s + 73 20.537848 5 Li s 131 -20.388236 7 Li s + 76 5.079342 5 Li pz 132 -5.041301 7 Li px + 103 -4.168495 6 Li px 105 4.150810 6 Li pz + 75 -3.554624 5 Li py 133 3.507718 7 Li py + 33 -2.768552 2 H s 53 2.750062 4 H s - Vector 37 Occ=0.000000D+00 E=-2.187063D-02 - MO Center= -3.9D-01, -2.3D-01, -3.5D-01, r^2= 7.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.122995D-02 + MO Center= -3.9D-01, -2.2D-01, -3.5D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.140083 5 Li s 131 -9.764994 7 Li s - 15 -5.957778 1 Li px 17 5.739589 1 Li pz - 127 2.943281 7 Li s 69 -2.798153 5 Li s - 75 -2.782145 5 Li py 133 2.746280 7 Li py - 74 -2.504716 5 Li px 134 2.434719 7 Li pz + 73 10.244651 5 Li s 131 -9.860594 7 Li s + 15 -6.065509 1 Li px 17 5.848353 1 Li pz + 75 -2.786711 5 Li py 127 2.756949 7 Li s + 133 2.749550 7 Li py 69 -2.631127 5 Li s + 74 -2.592831 5 Li px 134 2.517998 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.040964D-02 - MO Center= -1.4D+00, -1.0D-01, -1.5D+00, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-1.969890D-02 + MO Center= -1.5D+00, 7.0D-02, -1.6D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.570252 1 Li s 102 -19.948017 6 Li s - 131 -6.172568 7 Li s 17 5.732356 1 Li pz - 15 5.509709 1 Li px 73 -5.368183 5 Li s - 10 3.901751 1 Li s 69 -3.706541 5 Li s - 103 3.628571 6 Li px 105 3.601337 6 Li pz + 14 35.245805 1 Li s 102 -21.013549 6 Li s + 131 -7.496779 7 Li s 73 -6.675792 5 Li s + 17 6.204462 1 Li pz 15 5.994245 1 Li px + 10 3.833699 1 Li s 103 3.786652 6 Li px + 105 3.761822 6 Li pz 69 -3.535542 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.874582D-02 - MO Center= -1.2D-02, -1.5D+00, -2.2D-02, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.795014D-02 + MO Center= 1.4D-01, -1.7D+00, 1.3D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.414301 1 Li s 131 -16.730523 7 Li s - 73 -16.630982 5 Li s 98 -7.270333 6 Li s - 16 6.090388 1 Li py 102 -5.076775 6 Li s - 15 4.474041 1 Li px 17 4.466980 1 Li pz - 134 3.907276 7 Li pz 74 3.845671 5 Li px + 14 36.306936 1 Li s 73 -15.898727 5 Li s + 131 -15.970494 7 Li s 98 -7.480738 6 Li s + 16 5.965773 1 Li py 102 -4.487161 6 Li s + 15 4.109319 1 Li px 17 4.096179 1 Li pz + 134 3.823570 7 Li pz 74 3.771698 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.312503D-02 - MO Center= -2.7D-01, -7.8D-02, -2.5D-01, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.279822D-02 + MO Center= -3.0D-01, -5.1D-02, -2.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.375778 6 Li s 14 -23.430520 1 Li s - 10 -8.327805 1 Li s 73 -6.305179 5 Li s - 131 -6.275777 7 Li s 103 -5.716168 6 Li px - 105 -5.604188 6 Li pz 98 5.320972 6 Li s - 15 -3.434357 1 Li px 17 -3.414688 1 Li pz + 102 36.442938 6 Li s 14 -22.374905 1 Li s + 10 -8.350963 1 Li s 73 -6.866842 5 Li s + 131 -6.861537 7 Li s 103 -5.752533 6 Li px + 105 -5.636501 6 Li pz 98 5.089041 6 Li s + 104 3.408537 6 Li py 15 -3.319805 1 Li px - Vector 41 Occ=0.000000D+00 E=-8.111204D-03 - MO Center= -1.5D-03, -9.7D-01, 2.6D-02, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-7.621358D-03 + MO Center= -1.9D-02, -1.0D+00, 1.1D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.293934 1 Li s 102 -10.783821 6 Li s - 98 -2.270677 6 Li s 15 2.096884 1 Li px - 17 2.048597 1 Li pz 103 1.939794 6 Li px - 105 1.877129 6 Li pz 33 1.649547 2 H s - 53 1.615762 4 H s 43 -1.297795 3 H s + 14 12.011365 1 Li s 102 -10.450032 6 Li s + 98 -2.210343 6 Li s 15 1.973083 1 Li px + 17 1.927050 1 Li pz 103 1.865624 6 Li px + 105 1.803436 6 Li pz 33 1.718079 2 H s + 53 1.683409 4 H s 43 -1.357119 3 H s - Vector 42 Occ=0.000000D+00 E=-3.461457D-03 - MO Center= -5.7D-01, 1.6D+00, -5.5D-01, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-3.020510D-03 + MO Center= -5.7D-01, 1.5D+00, -5.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.306573 7 Li s 73 -10.240874 5 Li s - 102 10.289736 6 Li s 14 9.604622 1 Li s - 10 5.028193 1 Li s 98 2.515487 6 Li s - 43 2.448652 3 H s 69 -2.318631 5 Li s - 127 -2.306015 7 Li s 33 -2.136593 2 H s + 131 -10.301121 7 Li s 73 -10.245774 5 Li s + 102 10.045849 6 Li s 14 9.891020 1 Li s + 10 5.032296 1 Li s 98 2.470426 6 Li s + 43 2.402951 3 H s 69 -2.326445 5 Li s + 127 -2.314742 7 Li s 33 -2.102562 2 H s - Vector 43 Occ=0.000000D+00 E= 1.480127D-03 - MO Center= -3.6D-01, -1.1D+00, -3.7D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 1.724376D-03 + MO Center= -3.8D-01, -1.2D+00, -3.9D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.213736 5 Li s 131 -9.022360 7 Li s - 15 -2.923223 1 Li px 17 2.926267 1 Li pz - 33 -1.353826 2 H s 53 1.352179 4 H s - 76 1.349281 5 Li pz 132 -1.320260 7 Li px - 74 -1.271559 5 Li px 134 1.245625 7 Li pz + 73 9.205499 5 Li s 131 -9.020580 7 Li s + 15 -2.940442 1 Li px 17 2.947767 1 Li pz + 33 -1.350215 2 H s 53 1.346229 4 H s + 76 1.340414 5 Li pz 132 -1.311788 7 Li px + 74 -1.270586 5 Li px 134 1.246009 7 Li pz - Vector 44 Occ=0.000000D+00 E= 4.857368D-03 + Vector 44 Occ=0.000000D+00 E= 5.004508D-03 MO Center= -3.4D-01, -1.1D+00, -3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.602643 5 Li s 131 -11.177097 7 Li s - 33 -5.075901 2 H s 53 5.085043 4 H s - 15 -2.142494 1 Li px 17 1.994248 1 Li pz - 75 -1.702027 5 Li py 103 -1.663772 6 Li px - 133 1.625545 7 Li py 105 1.609027 6 Li pz + 73 11.323103 5 Li s 131 -10.904378 7 Li s + 33 -5.051115 2 H s 53 5.057434 4 H s + 15 -2.113391 1 Li px 17 1.966465 1 Li pz + 75 -1.662115 5 Li py 103 -1.634617 6 Li px + 105 1.580111 6 Li pz 133 1.587697 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.729976D-03 - MO Center= -3.2D-01, 1.0D+00, -3.4D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.035482D-03 + MO Center= -3.1D-01, 1.0D+00, -3.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.247090 1 Li s 73 -9.840340 5 Li s - 131 -9.865096 7 Li s 102 -3.493631 6 Li s - 127 -3.471560 7 Li s 69 -3.415134 5 Li s - 15 3.204726 1 Li px 17 3.208188 1 Li pz - 10 2.511059 1 Li s 16 2.468571 1 Li py + 14 24.487644 1 Li s 73 -9.984929 5 Li s + 131 -9.960960 7 Li s 127 -3.622243 7 Li s + 69 -3.563143 5 Li s 102 -3.400934 6 Li s + 15 3.250018 1 Li px 17 3.243990 1 Li pz + 10 2.627196 1 Li s 16 2.541043 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.005651D-02 - MO Center= 1.3D-02, -4.4D-01, 3.7D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.033593D-02 + MO Center= 3.8D-02, -4.1D-01, 6.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.221155 1 Li s 127 -4.984007 7 Li s - 69 -4.936410 5 Li s 98 -4.612770 6 Li s - 11 2.122358 1 Li px 13 2.097112 1 Li pz - 53 1.721965 4 H s 33 1.699915 2 H s - 131 1.673640 7 Li s 73 1.362966 5 Li s + 10 5.081747 1 Li s 127 -4.844190 7 Li s + 69 -4.798743 5 Li s 98 -4.719793 6 Li s + 14 -2.175571 1 Li s 11 2.085707 1 Li px + 13 2.059877 1 Li pz 131 1.916247 7 Li s + 53 1.768907 4 H s 33 1.751894 2 H s - Vector 47 Occ=0.000000D+00 E= 1.527639D-02 - MO Center= -3.4D-01, 7.1D-01, -7.6D-02, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.556751D-02 + MO Center= -3.2D-01, 7.1D-01, -9.2D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.132451 5 Li s 131 -8.988281 7 Li s - 69 -2.739635 5 Li s 127 2.641601 7 Li s - 102 -2.424714 6 Li s 76 2.374720 5 Li pz - 134 2.181311 7 Li pz 74 -2.150273 5 Li px - 132 -1.777704 7 Li px 105 1.414202 6 Li pz + 73 11.091020 5 Li s 131 -9.220935 7 Li s + 69 -2.730024 5 Li s 127 2.635061 7 Li s + 76 2.364516 5 Li pz 134 2.206440 7 Li pz + 74 -2.179106 5 Li px 102 -2.058588 6 Li s + 132 -1.841944 7 Li px 105 1.373012 6 Li pz - Vector 48 Occ=0.000000D+00 E= 1.573629D-02 - MO Center= 4.9D-01, -1.4D+00, 1.9D-01, r^2= 4.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.610432D-02 + MO Center= 4.7D-01, -1.4D+00, 2.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.768602 6 Li s 131 -11.545311 7 Li s - 73 -9.477934 5 Li s 98 -5.122229 6 Li s - 103 -2.976073 6 Li px 132 -2.925791 7 Li px - 104 2.775333 6 Li py 10 -2.648887 1 Li s - 105 -2.661621 6 Li pz 76 -2.486615 5 Li pz + 102 23.832443 6 Li s 131 -11.668843 7 Li s + 73 -9.891637 5 Li s 98 -5.126467 6 Li s + 103 -2.941351 6 Li px 132 -2.946154 7 Li px + 104 2.798341 6 Li py 10 -2.703437 1 Li s + 105 -2.660512 6 Li pz 76 -2.565690 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.256897D-02 - MO Center= -7.3D-01, -1.7D+00, -6.5D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.282126D-02 + MO Center= -7.5D-01, -1.7D+00, -6.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.988541 6 Li s 131 -12.681492 7 Li s - 73 -11.957628 5 Li s 14 10.264733 1 Li s - 98 -8.942853 6 Li s 33 3.433706 2 H s - 53 3.353135 4 H s 103 -2.419851 6 Li px - 105 -2.279013 6 Li pz 99 2.067338 6 Li px + 102 15.038815 6 Li s 131 -12.619417 7 Li s + 73 -11.888142 5 Li s 14 10.054878 1 Li s + 98 -8.866599 6 Li s 33 3.380790 2 H s + 53 3.301437 4 H s 103 -2.433094 6 Li px + 105 -2.291586 6 Li pz 99 2.065248 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.612488D-02 - MO Center= -1.0D-01, -5.6D-01, -2.2D-01, r^2= 4.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.633403D-02 + MO Center= -1.1D-01, -5.5D-01, -2.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.099065 5 Li s 131 -23.897234 7 Li s - 17 4.744069 1 Li pz 15 -4.578275 1 Li px - 75 -4.048693 5 Li py 133 3.972005 7 Li py - 105 3.331309 6 Li pz 134 3.322757 7 Li pz - 74 -3.276435 5 Li px 103 -3.173537 6 Li px + 73 24.359414 5 Li s 131 -24.166559 7 Li s + 17 4.807468 1 Li pz 15 -4.639199 1 Li px + 75 -4.091645 5 Li py 133 4.015485 7 Li py + 105 3.361811 6 Li pz 134 3.364826 7 Li pz + 74 -3.316881 5 Li px 103 -3.204558 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.105657D-02 - MO Center= -4.3D-01, -8.2D-01, -4.5D-01, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.120120D-02 + MO Center= -4.2D-01, -8.2D-01, -4.5D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.993429 1 Li s 102 -15.254907 6 Li s - 73 -8.040474 5 Li s 131 -7.757037 7 Li s - 10 -6.677774 1 Li s 15 4.464350 1 Li px - 17 4.336054 1 Li pz 53 3.499919 4 H s - 33 3.444043 2 H s 103 2.885339 6 Li px + 14 32.129534 1 Li s 102 -15.262777 6 Li s + 73 -8.108424 5 Li s 131 -7.820801 7 Li s + 10 -6.584252 1 Li s 15 4.469888 1 Li px + 17 4.340615 1 Li pz 53 3.537931 4 H s + 33 3.482452 2 H s 103 2.887882 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.705358D-02 - MO Center= 4.3D-01, -5.0D-01, 4.0D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.717536D-02 + MO Center= 4.3D-01, -5.0D-01, 4.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.169995 6 Li pz 103 2.132781 6 Li px - 101 2.075869 6 Li pz 99 -2.042458 6 Li px - 127 -2.022805 7 Li s 69 1.993339 5 Li s - 128 -1.660566 7 Li px 72 1.640445 5 Li pz - 17 1.395744 1 Li pz 74 -1.393185 5 Li px + 105 -2.208958 6 Li pz 103 2.170948 6 Li px + 101 2.080157 6 Li pz 99 -2.046436 6 Li px + 127 -2.041374 7 Li s 69 2.013097 5 Li s + 128 -1.660226 7 Li px 72 1.640582 5 Li pz + 17 1.387353 1 Li pz 74 -1.391738 5 Li px - Vector 53 Occ=0.000000D+00 E= 4.017105D-02 - MO Center= 2.0D-01, -5.0D-01, 1.8D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.028753D-02 + MO Center= 2.1D-01, -5.1D-01, 1.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.431868 5 Li s 127 5.421195 7 Li s - 98 -5.255100 6 Li s 102 5.190660 6 Li s - 14 -3.388505 1 Li s 53 -2.988331 4 H s - 33 -2.965018 2 H s 100 -2.947801 6 Li py - 72 2.533575 5 Li pz 128 2.506680 7 Li px + 69 5.439283 5 Li s 127 5.429396 7 Li s + 98 -5.240130 6 Li s 102 5.149042 6 Li s + 14 -2.965899 1 Li s 53 -2.972315 4 H s + 33 -2.949772 2 H s 100 -2.947924 6 Li py + 72 2.538427 5 Li pz 128 2.511918 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.723109D-02 - MO Center= -5.5D-01, -1.3D+00, -5.5D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.726672D-02 + MO Center= -5.6D-01, -1.3D+00, -5.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.834987 1 Li s 10 -9.911024 1 Li s - 73 -7.663228 5 Li s 131 -7.661265 7 Li s - 69 4.583540 5 Li s 127 4.595881 7 Li s - 33 -4.497470 2 H s 53 -4.483287 4 H s - 98 3.486822 6 Li s 16 2.830226 1 Li py + 14 18.098609 1 Li s 10 -9.916197 1 Li s + 73 -7.781011 5 Li s 131 -7.778700 7 Li s + 69 4.541477 5 Li s 127 4.553427 7 Li s + 33 -4.456415 2 H s 53 -4.442103 4 H s + 98 3.494258 6 Li s 16 2.869661 1 Li py - Vector 55 Occ=0.000000D+00 E= 5.270057D-02 - MO Center= -2.0D-01, 7.4D-01, -1.9D-01, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.273783D-02 + MO Center= -1.9D-01, 7.3D-01, -1.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.393922 6 Li s 14 23.449586 1 Li s - 150 4.369491 8 H s 43 -4.313736 3 H s - 103 4.118440 6 Li px 105 4.058601 6 Li pz - 15 4.031805 1 Li px 17 3.990368 1 Li pz - 98 3.590097 6 Li s 10 -2.405677 1 Li s + 102 -24.755597 6 Li s 14 23.784454 1 Li s + 150 4.371034 8 H s 43 -4.322774 3 H s + 103 4.182872 6 Li px 105 4.121908 6 Li pz + 15 4.090613 1 Li px 17 4.048401 1 Li pz + 98 3.569939 6 Li s 10 -2.436582 1 Li s - Vector 56 Occ=0.000000D+00 E= 6.084908D-02 - MO Center= -8.7D-01, -1.2D+00, -7.9D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.090272D-02 + MO Center= -8.7D-01, -1.1D+00, -7.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.163006 7 Li s 69 -3.636656 5 Li s - 11 2.538372 1 Li px 13 -2.548737 1 Li pz - 73 2.274254 5 Li s 131 -2.074703 7 Li s - 17 1.973845 1 Li pz 15 -1.842908 1 Li px - 130 -1.733761 7 Li pz 70 1.506598 5 Li px + 127 4.205849 7 Li s 69 -3.694928 5 Li s + 13 -2.551313 1 Li pz 11 2.535542 1 Li px + 73 2.466114 5 Li s 131 -2.271404 7 Li s + 17 2.016788 1 Li pz 15 -1.893956 1 Li px + 130 -1.743618 7 Li pz 70 1.520923 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.177045D-02 - MO Center= -6.0D-01, -3.0D-01, -6.6D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.186100D-02 + MO Center= -6.1D-01, -3.1D-01, -6.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.474786 6 Li s 14 -12.923166 1 Li s - 98 5.035582 6 Li s 69 -4.173841 5 Li s - 43 3.633805 3 H s 127 -3.629901 7 Li s - 150 -2.618065 8 H s 12 2.171541 1 Li py - 103 -1.979749 6 Li px 105 -1.975982 6 Li pz + 102 14.367416 6 Li s 14 -12.871267 1 Li s + 98 5.058665 6 Li s 69 -4.179651 5 Li s + 127 -3.647623 7 Li s 43 3.610911 3 H s + 150 -2.591971 8 H s 12 2.188842 1 Li py + 10 1.981393 1 Li s 103 -1.959644 6 Li px - Vector 58 Occ=0.000000D+00 E= 6.469385D-02 - MO Center= -1.0D-01, -2.0D-01, -5.4D-02, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.483402D-02 + MO Center= -1.1D-01, -2.1D-01, -5.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.702116 5 Li s 131 -8.575267 7 Li s - 53 4.564333 4 H s 33 -4.539312 2 H s - 127 3.952147 7 Li s 69 -3.802013 5 Li s - 134 1.866526 7 Li pz 74 -1.844127 5 Li px - 76 1.715753 5 Li pz 132 -1.683053 7 Li px + 73 8.769051 5 Li s 131 -8.645006 7 Li s + 53 4.556499 4 H s 33 -4.531927 2 H s + 127 3.908579 7 Li s 69 -3.758823 5 Li s + 134 1.880548 7 Li pz 74 -1.857156 5 Li px + 76 1.742458 5 Li pz 132 -1.709971 7 Li px - Vector 59 Occ=0.000000D+00 E= 6.952592D-02 - MO Center= -2.5D-01, -5.3D-01, -2.9D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 6.957686D-02 + MO Center= -2.5D-01, -5.3D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.288614 1 Li s 102 -10.528055 6 Li s - 10 9.785323 1 Li s 98 -3.658357 6 Li s - 11 2.913267 1 Li px 13 2.813211 1 Li pz - 33 -2.548629 2 H s 53 -2.415539 4 H s - 69 -2.370067 5 Li s 12 2.143480 1 Li py + 14 13.303481 1 Li s 102 -10.592082 6 Li s + 10 9.795469 1 Li s 98 -3.657602 6 Li s + 11 2.920954 1 Li px 13 2.821091 1 Li pz + 33 -2.564676 2 H s 53 -2.432159 4 H s + 69 -2.358556 5 Li s 12 2.143147 1 Li py - Vector 60 Occ=0.000000D+00 E= 8.206025D-02 - MO Center= 1.0D-01, -6.4D-01, 8.5D-02, r^2= 2.2D+01 + Vector 60 Occ=0.000000D+00 E= 8.209311D-02 + MO Center= 1.1D-01, -6.4D-01, 8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.513585 1 Li s 53 7.409967 4 H s - 33 7.363310 2 H s 98 -5.730044 6 Li s - 131 -3.820961 7 Li s 73 -3.750384 5 Li s - 69 -2.724008 5 Li s 127 -2.688428 7 Li s - 99 1.760266 6 Li px 101 1.760567 6 Li pz + 14 7.547091 1 Li s 53 7.401546 4 H s + 33 7.355073 2 H s 98 -5.722658 6 Li s + 131 -3.835178 7 Li s 73 -3.763991 5 Li s + 69 -2.759523 5 Li s 127 -2.723888 7 Li s + 99 1.760577 6 Li px 101 1.761005 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.188443D-01 + Vector 61 Occ=0.000000D+00 E= 1.188755D-01 MO Center= -1.3D-01, -3.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.474599 6 Li s 131 -1.390807 7 Li s - 73 -1.364022 5 Li s 14 1.342118 1 Li s - 32 -0.910622 2 H s 52 -0.913876 4 H s - 94 0.890504 6 Li s 6 0.873900 1 Li s - 65 0.808712 5 Li s 123 0.811042 7 Li s + 102 1.481882 6 Li s 131 -1.393812 7 Li s + 73 -1.366856 5 Li s 14 1.341159 1 Li s + 32 -0.910073 2 H s 52 -0.913305 4 H s + 94 0.886038 6 Li s 6 0.871520 1 Li s + 65 0.808333 5 Li s 123 0.810718 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.241557D-01 + Vector 62 Occ=0.000000D+00 E= 1.241763D-01 MO Center= -2.4D-01, -3.3D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.502414 1 Li s 14 1.509601 1 Li s - 98 -1.269372 6 Li s 43 1.157590 3 H s - 150 -1.146282 8 H s 69 -0.736315 5 Li s - 127 -0.720039 7 Li s 11 0.669217 1 Li px - 13 0.647010 1 Li pz 131 -0.583069 7 Li s + 10 2.502334 1 Li s 14 1.515937 1 Li s + 98 -1.275502 6 Li s 43 1.158233 3 H s + 150 -1.145364 8 H s 69 -0.740003 5 Li s + 127 -0.723701 7 Li s 11 0.669309 1 Li px + 13 0.647083 1 Li pz 131 -0.589044 7 Li s - Vector 63 Occ=0.000000D+00 E= 1.285291D-01 + Vector 63 Occ=0.000000D+00 E= 1.285191D-01 MO Center= -1.7D-01, 2.4D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.729885 5 Li dyz 142 -0.730187 7 Li dxy - 131 -0.600817 7 Li s 73 0.591299 5 Li s - 84 0.422344 5 Li dxy 145 -0.398273 7 Li dyz - 83 -0.385933 5 Li dxx 146 0.368286 7 Li dzz - 88 0.359849 5 Li dzz 141 -0.350793 7 Li dxx + 87 0.730543 5 Li dyz 142 -0.730755 7 Li dxy + 131 -0.605837 7 Li s 73 0.596258 5 Li s + 84 0.422109 5 Li dxy 145 -0.397976 7 Li dyz + 83 -0.385506 5 Li dxx 146 0.367826 7 Li dzz + 88 0.359776 5 Li dzz 141 -0.350682 7 Li dxx - Vector 64 Occ=0.000000D+00 E= 1.412596D-01 + Vector 64 Occ=0.000000D+00 E= 1.412700D-01 MO Center= 1.5D-01, -5.3D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.965980 2 H s 53 -2.942463 4 H s - 13 -0.704975 1 Li pz 11 0.687898 1 Li px - 116 0.605055 6 Li dyz 113 -0.595520 6 Li dxy - 52 0.568256 4 H s 32 -0.553925 2 H s - 144 -0.543115 7 Li dyy 86 0.535161 5 Li dyy + 33 2.959085 2 H s 53 -2.935552 4 H s + 13 -0.705034 1 Li pz 11 0.687940 1 Li px + 116 0.604730 6 Li dyz 113 -0.595215 6 Li dxy + 52 0.567966 4 H s 32 -0.553656 2 H s + 144 -0.542909 7 Li dyy 86 0.534931 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.614498D-01 - MO Center= -3.0D-01, -4.2D-01, -1.8D-01, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.614304D-01 + MO Center= -2.9D-01, -4.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.242220 2 H s 53 -2.033683 4 H s - 73 -0.843546 5 Li s 145 0.803490 7 Li dyz - 84 -0.771788 5 Li dxy 131 0.706096 7 Li s - 9 -0.678686 1 Li pz 7 0.662108 1 Li px - 144 -0.543304 7 Li dyy 123 -0.511441 7 Li s + 33 2.232055 2 H s 53 -2.025689 4 H s + 73 -0.839129 5 Li s 145 0.803322 7 Li dyz + 84 -0.772008 5 Li dxy 131 0.702486 7 Li s + 9 -0.678152 1 Li pz 7 0.661541 1 Li px + 144 -0.542654 7 Li dyy 123 -0.509532 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.653618D-01 - MO Center= 6.0D-02, -6.3D-01, -5.2D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.653769D-01 + MO Center= 5.9D-02, -6.3D-01, -5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.490993 4 H s 33 2.340394 2 H s - 10 2.275042 1 Li s 69 -1.984466 5 Li s - 127 -1.975497 7 Li s 14 1.847081 1 Li s - 131 -1.716272 7 Li s 73 -1.647930 5 Li s - 102 1.613675 6 Li s 12 1.187499 1 Li py + 53 2.478702 4 H s 33 2.330141 2 H s + 10 2.282497 1 Li s 69 -1.984633 5 Li s + 127 -1.975844 7 Li s 14 1.849077 1 Li s + 131 -1.716901 7 Li s 73 -1.649318 5 Li s + 102 1.613277 6 Li s 12 1.190546 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.777172D-01 + Vector 67 Occ=0.000000D+00 E= 1.777049D-01 MO Center= -2.0D-01, 1.4D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.031981 5 Li s 131 -2.011169 7 Li s - 33 -0.985950 2 H s 53 0.972066 4 H s - 145 0.739445 7 Li dyz 84 -0.720225 5 Li dxy - 85 -0.703050 5 Li dxz 143 0.694676 7 Li dxz - 86 -0.662911 5 Li dyy 144 0.663341 7 Li dyy + 73 2.029081 5 Li s 131 -2.008222 7 Li s + 33 -0.973135 2 H s 53 0.959186 4 H s + 145 0.739859 7 Li dyz 84 -0.720668 5 Li dxy + 85 -0.702122 5 Li dxz 143 0.693755 7 Li dxz + 86 -0.662426 5 Li dyy 144 0.662868 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.965264D-01 - MO Center= 1.7D-01, -6.1D-01, 1.6D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.965136D-01 + MO Center= 1.6D-01, -6.1D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.779656 2 H s 53 -2.756728 4 H s - 127 0.954379 7 Li s 69 -0.930961 5 Li s - 85 0.890152 5 Li dxz 143 -0.890074 7 Li dxz - 73 -0.723322 5 Li s 130 -0.699744 7 Li pz - 131 0.700935 7 Li s 70 0.681394 5 Li px + 33 2.769948 2 H s 53 -2.747102 4 H s + 127 0.960490 7 Li s 69 -0.936831 5 Li s + 85 0.891938 5 Li dxz 143 -0.891936 7 Li dxz + 73 -0.713297 5 Li s 130 -0.701712 7 Li pz + 131 0.690679 7 Li s 70 0.683233 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.072707D-01 - MO Center= 7.4D-02, -6.1D-01, 5.5D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.073060D-01 + MO Center= 7.3D-02, -6.1D-01, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.769094 6 Li s 33 1.697742 2 H s - 53 1.677818 4 H s 14 -1.189709 1 Li s - 69 -0.979543 5 Li s 127 -0.970664 7 Li s - 94 -0.884071 6 Li s 26 0.814332 1 Li dxz - 95 0.792072 6 Li px 97 0.774844 6 Li pz + 102 1.766895 6 Li s 33 1.689966 2 H s + 53 1.669896 4 H s 14 -1.195652 1 Li s + 69 -0.976329 5 Li s 127 -0.967324 7 Li s + 94 -0.882432 6 Li s 26 0.814822 1 Li dxz + 95 0.792448 6 Li px 97 0.775201 6 Li pz - Vector 70 Occ=0.000000D+00 E= 2.147534D-01 - MO Center= -8.7D-02, -9.4D-01, -8.1D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.147426D-01 + MO Center= -8.9D-02, -9.4D-01, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.047513 4 H s 33 3.022106 2 H s - 14 2.910937 1 Li s 10 1.984868 1 Li s - 127 -1.944937 7 Li s 69 -1.935259 5 Li s - 98 -1.725451 6 Li s 114 1.376048 6 Li dxz - 73 -1.292336 5 Li s 131 -1.292025 7 Li s + 53 3.021607 4 H s 33 2.997069 2 H s + 14 2.894754 1 Li s 10 2.005789 1 Li s + 69 -1.937414 5 Li s 127 -1.947101 7 Li s + 98 -1.702473 6 Li s 114 1.374744 6 Li dxz + 73 -1.278264 5 Li s 131 -1.277551 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.203762D-01 + Vector 71 Occ=0.000000D+00 E= 2.203693D-01 MO Center= -8.0D-01, -1.2D+00, -7.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.271143 4 H s 33 1.219579 2 H s - 24 1.074224 1 Li dxx 29 -1.043984 1 Li dzz - 25 -0.596914 1 Li dxy 28 0.599704 1 Li dyz - 117 -0.431755 6 Li dzz 112 0.406859 6 Li dxx - 11 0.400410 1 Li px 146 -0.394567 7 Li dzz + 53 -1.265117 4 H s 33 1.211418 2 H s + 24 1.073864 1 Li dxx 29 -1.043501 1 Li dzz + 25 -0.596558 1 Li dxy 28 0.599354 1 Li dyz + 117 -0.432706 6 Li dzz 112 0.408015 6 Li dxx + 11 0.400551 1 Li px 146 -0.394671 7 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.229624D-01 - MO Center= 1.0D-01, -1.0D+00, 8.6D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.229665D-01 + MO Center= 1.1D-01, -1.0D+00, 8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.012882 6 Li s 102 -3.719954 6 Li s - 10 2.127569 1 Li s 69 -1.721648 5 Li s - 127 -1.715560 7 Li s 73 1.682189 5 Li s - 131 1.680977 7 Li s 53 -1.622697 4 H s - 33 -1.596222 2 H s 95 -1.018472 6 Li px + 98 4.019006 6 Li s 102 -3.730134 6 Li s + 10 2.128322 1 Li s 69 -1.720238 5 Li s + 127 -1.714062 7 Li s 73 1.692530 5 Li s + 131 1.691172 7 Li s 53 -1.627200 4 H s + 33 -1.601159 2 H s 95 -1.017733 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.286514D-01 - MO Center= 6.6D-02, -7.0D-01, 4.8D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.286236D-01 + MO Center= 6.6D-02, -6.9D-01, 4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.481859 1 Li s 14 -4.336085 1 Li s - 33 -4.033993 2 H s 53 -4.008434 4 H s - 98 3.848667 6 Li s 32 -2.349050 2 H s - 52 -2.323399 4 H s 73 2.290833 5 Li s - 131 2.252649 7 Li s 7 1.245818 1 Li px + 10 4.473067 1 Li s 14 -4.349045 1 Li s + 33 -4.030586 2 H s 53 -4.004788 4 H s + 98 3.842220 6 Li s 32 -2.345867 2 H s + 52 -2.320140 4 H s 73 2.296805 5 Li s + 131 2.258600 7 Li s 7 1.245382 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.583590D-01 + Vector 74 Occ=0.000000D+00 E= 2.583347D-01 MO Center= -6.6D-01, -7.5D-01, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.510672 1 Li s 73 -1.633568 5 Li s - 131 -1.638115 7 Li s 98 1.504767 6 Li s - 10 -1.243293 1 Li s 27 0.897095 1 Li dyy - 145 0.806835 7 Li dyz 84 0.798644 5 Li dxy - 26 0.780234 1 Li dxz 29 -0.666372 1 Li dzz + 14 3.519135 1 Li s 73 -1.635280 5 Li s + 131 -1.639461 7 Li s 98 1.496011 6 Li s + 10 -1.240378 1 Li s 27 0.895992 1 Li dyy + 145 0.809368 7 Li dyz 84 0.801140 5 Li dxy + 26 0.781550 1 Li dxz 29 -0.666635 1 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.718942D-01 + Vector 75 Occ=0.000000D+00 E= 2.719257D-01 MO Center= 4.9D-01, -6.5D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.471818 5 Li s 127 -3.377625 7 Li s - 73 -3.140119 5 Li s 131 3.131566 7 Li s - 53 -1.879146 4 H s 52 -1.813136 4 H s - 33 1.770719 2 H s 32 1.686774 2 H s - 87 -1.437212 5 Li dyz 65 1.378128 5 Li s + 69 3.470870 5 Li s 127 -3.376310 7 Li s + 73 -3.150582 5 Li s 131 3.141844 7 Li s + 53 -1.872927 4 H s 52 -1.812423 4 H s + 33 1.765219 2 H s 32 1.686416 2 H s + 87 -1.436588 5 Li dyz 65 1.376174 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.768919D-01 - MO Center= 7.5D-02, -5.6D-01, 1.5D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.768926D-01 + MO Center= 7.7D-02, -5.6D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.510033 1 Li s 98 -3.504859 6 Li s - 32 -2.900644 2 H s 52 -2.789477 4 H s - 127 2.268033 7 Li s 69 2.073632 5 Li s - 33 -1.770616 2 H s 123 1.776082 7 Li s - 14 1.749126 1 Li s 53 -1.671751 4 H s + 10 3.498509 1 Li s 98 -3.515192 6 Li s + 32 -2.895915 2 H s 52 -2.784961 4 H s + 127 2.273046 7 Li s 69 2.078763 5 Li s + 123 1.771159 7 Li s 14 1.752339 1 Li s + 33 -1.759839 2 H s 65 1.672596 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.048366D-01 - MO Center= -7.4D-01, -2.3D-01, 2.9D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.048475D-01 + MO Center= -7.4D-01, -2.3D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.663422 1 Li s 32 4.096425 2 H s - 131 3.291595 7 Li s 127 -3.069652 7 Li s - 123 -2.846066 7 Li s 98 -2.566991 6 Li s - 125 2.130578 7 Li py 73 -2.022257 5 Li s - 95 1.968035 6 Li px 14 -1.716109 1 Li s + 10 4.669762 1 Li s 32 4.084568 2 H s + 131 3.291845 7 Li s 127 -3.064390 7 Li s + 123 -2.836655 7 Li s 98 -2.565057 6 Li s + 125 2.126048 7 Li py 73 -2.015668 5 Li s + 95 1.960902 6 Li px 14 -1.717401 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.051502D-01 - MO Center= 4.3D-01, -7.6D-02, -5.6D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.051602D-01 + MO Center= 4.3D-01, -7.7D-02, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.029829 5 Li s 52 4.880634 4 H s - 131 -4.281987 7 Li s 65 -3.092203 5 Li s - 69 -2.674914 5 Li s 10 2.613815 1 Li s - 32 -2.582293 2 H s 67 2.437207 5 Li py - 53 2.378486 4 H s 97 2.097146 6 Li pz + 73 5.034886 5 Li s 52 4.870799 4 H s + 131 -4.284306 7 Li s 65 -3.084415 5 Li s + 69 -2.668187 5 Li s 10 2.612473 1 Li s + 32 -2.583017 2 H s 67 2.434556 5 Li py + 53 2.361782 4 H s 97 2.090213 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.252854D-01 + Vector 79 Occ=0.000000D+00 E= 3.252931D-01 MO Center= -7.5D-01, -9.4D-01, -7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.557363 1 Li dxy 28 -1.553564 1 Li dyz - 69 -1.485032 5 Li s 127 1.375983 7 Li s - 32 1.073421 2 H s 52 -1.056621 4 H s - 11 0.981625 1 Li px 7 0.965067 1 Li px - 13 -0.942367 1 Li pz 84 -0.920221 5 Li dxy + 25 1.557001 1 Li dxy 28 -1.553010 1 Li dyz + 69 -1.484221 5 Li s 127 1.374375 7 Li s + 32 1.074068 2 H s 52 -1.056725 4 H s + 11 0.982258 1 Li px 7 0.964036 1 Li px + 13 -0.942860 1 Li pz 84 -0.920195 5 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.334628D-01 - MO Center= 1.5D-01, -6.8D-01, 1.4D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.334663D-01 + MO Center= 1.2D-01, -6.6D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.080495 6 Li s 14 -6.658808 1 Li s - 98 -3.083052 6 Li s 94 -2.907912 6 Li s - 10 2.548485 1 Li s 26 2.137477 1 Li dxz - 97 1.955023 6 Li pz 95 1.944572 6 Li px - 114 -1.920129 6 Li dxz 9 1.666808 1 Li pz + 102 8.771554 6 Li s 14 -6.597385 1 Li s + 98 -3.040053 6 Li s 94 -2.820839 6 Li s + 10 2.519455 1 Li s 26 2.151159 1 Li dxz + 97 1.885886 6 Li pz 114 -1.887073 6 Li dxz + 95 1.873048 6 Li px 9 1.638608 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.339854D-01 - MO Center= -3.4D-02, 1.1D+00, -4.2D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.340356D-01 + MO Center= -4.0D-03, 1.1D+00, -9.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.185431 6 Li s 32 1.519703 2 H s - 131 -1.499710 7 Li s 73 -1.486207 5 Li s - 52 1.457322 4 H s 149 -1.024187 8 H s - 42 -0.974348 3 H s 94 -0.896557 6 Li s - 87 0.781487 5 Li dyz 142 0.783930 7 Li dxy + 102 4.013501 6 Li s 131 -1.584702 7 Li s + 73 -1.571783 5 Li s 32 1.523107 2 H s + 52 1.469833 4 H s 94 -1.148559 6 Li s + 149 -1.026963 8 H s 42 -1.002522 3 H s + 14 -0.994103 1 Li s 95 0.890323 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.421130D-01 - MO Center= -4.4D-01, -3.8D-02, -3.6D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.420988D-01 + MO Center= -4.4D-01, -4.2D-02, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.087304 1 Li s 102 -7.087942 6 Li s - 98 3.124406 6 Li s 123 -1.935993 7 Li s - 65 -1.896347 5 Li s 6 -1.782281 1 Li s - 26 -1.782258 1 Li dxz 114 1.471956 6 Li dxz - 95 -1.463390 6 Li px 97 -1.402391 6 Li pz + 14 8.118639 1 Li s 102 -7.098371 6 Li s + 98 3.126354 6 Li s 123 -1.935906 7 Li s + 65 -1.896395 5 Li s 26 -1.792195 1 Li dxz + 6 -1.781028 1 Li s 114 1.475963 6 Li dxz + 95 -1.462214 6 Li px 127 -1.409404 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.520996D-01 + Vector 83 Occ=0.000000D+00 E= 3.520948D-01 MO Center= 2.8D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.338724 5 Li s 131 -4.308813 7 Li s - 32 2.767085 2 H s 52 -2.753404 4 H s - 33 2.366637 2 H s 53 -2.375527 4 H s - 86 1.532640 5 Li dyy 144 -1.486246 7 Li dyy - 97 -1.354595 6 Li pz 95 1.277723 6 Li px + 73 4.333021 5 Li s 131 -4.303693 7 Li s + 32 2.767703 2 H s 52 -2.753924 4 H s + 33 2.352904 2 H s 53 -2.361523 4 H s + 86 1.532917 5 Li dyy 144 -1.486965 7 Li dyy + 97 -1.350409 6 Li pz 95 1.274202 6 Li px - Vector 84 Occ=0.000000D+00 E= 3.562668D-01 + Vector 84 Occ=0.000000D+00 E= 3.562981D-01 MO Center= 1.2D+00, -1.0D+00, 1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.215055 6 Li s 14 -6.532237 1 Li s - 94 -2.727136 6 Li s 98 -1.942653 6 Li s - 127 1.935940 7 Li s 69 1.919621 5 Li s - 10 -1.804609 1 Li s 117 1.509841 6 Li dzz - 112 1.480684 6 Li dxx 115 1.332860 6 Li dyy + 102 9.215112 6 Li s 14 -6.539159 1 Li s + 94 -2.728064 6 Li s 98 -1.943698 6 Li s + 127 1.937790 7 Li s 69 1.921542 5 Li s + 10 -1.812008 1 Li s 117 1.509058 6 Li dzz + 112 1.480576 6 Li dxx 115 1.333644 6 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.634665D-01 + Vector 85 Occ=0.000000D+00 E= 3.634902D-01 MO Center= -3.9D-01, 1.2D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.743580 7 Li s 73 6.622326 5 Li s - 65 -2.242346 5 Li s 123 2.174486 7 Li s - 69 -1.779653 5 Li s 127 1.665497 7 Li s - 17 1.444333 1 Li pz 15 -1.394420 1 Li px - 133 1.202063 7 Li py 75 -1.192998 5 Li py + 131 -6.765877 7 Li s 73 6.642628 5 Li s + 65 -2.246149 5 Li s 123 2.177817 7 Li s + 69 -1.783255 5 Li s 127 1.668299 7 Li s + 17 1.448093 1 Li pz 15 -1.398134 1 Li px + 133 1.205665 7 Li py 75 -1.196344 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.678261D-01 - MO Center= -3.7D-03, 2.0D+00, -4.6D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.678064D-01 + MO Center= -1.5D-03, 2.0D+00, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.557448 6 Li s 73 -3.238556 5 Li s - 131 -3.061665 7 Li s 127 -2.085892 7 Li s - 10 2.054359 1 Li s 69 -2.038992 5 Li s - 43 1.803397 3 H s 42 -1.414034 3 H s - 123 -1.264735 7 Li s 65 -1.198928 5 Li s + 102 5.570487 6 Li s 73 -3.262877 5 Li s + 131 -3.082222 7 Li s 127 -2.080557 7 Li s + 10 2.041080 1 Li s 69 -2.032757 5 Li s + 43 1.803818 3 H s 42 -1.415105 3 H s + 123 -1.261591 7 Li s 65 -1.194651 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.774394D-01 - MO Center= -8.9D-01, -8.9D-01, -8.8D-01, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.774645D-01 + MO Center= -8.9D-01, -9.0D-01, -8.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.906341 1 Li s 73 -5.566832 5 Li s - 131 -5.487136 7 Li s 102 -3.440124 6 Li s - 10 -3.001262 1 Li s 6 -2.432806 1 Li s - 94 -2.172014 6 Li s 16 1.837920 1 Li py - 15 1.656784 1 Li px 17 1.625822 1 Li pz + 14 14.926042 1 Li s 73 -5.573414 5 Li s + 131 -5.491975 7 Li s 102 -3.446738 6 Li s + 10 -3.008327 1 Li s 6 -2.438066 1 Li s + 94 -2.173066 6 Li s 16 1.840649 1 Li py + 15 1.659043 1 Li px 17 1.627943 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.780385D-01 - MO Center= 9.5D-02, -4.4D-01, 2.5D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.779619D-01 + MO Center= 9.8D-02, -4.4D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.735223 5 Li s 131 -2.543465 7 Li s - 53 1.028382 4 H s 33 -1.003571 2 H s - 126 -0.918152 7 Li pz 66 0.889198 5 Li px - 76 0.687241 5 Li pz 132 -0.671218 7 Li px - 7 0.534493 1 Li px 122 0.531785 7 Li pz + 73 2.723166 5 Li s 131 -2.543805 7 Li s + 53 1.015679 4 H s 33 -0.993703 2 H s + 126 -0.918134 7 Li pz 66 0.889974 5 Li px + 76 0.687109 5 Li pz 132 -0.672144 7 Li px + 7 0.535924 1 Li px 122 0.532254 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.798283D-01 - MO Center= -5.1D-01, -1.2D+00, -6.6D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 3.798192D-01 + MO Center= -5.2D-01, -1.2D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.995899 1 Li s 10 -3.133721 1 Li s - 6 -3.053560 1 Li s 131 -2.453173 7 Li s - 73 -2.189623 5 Li s 27 1.714310 1 Li dyy - 29 1.651833 1 Li dzz 24 1.637605 1 Li dxx - 102 0.966288 6 Li s 127 0.859126 7 Li s + 14 3.995498 1 Li s 10 -3.132394 1 Li s + 6 -3.052591 1 Li s 131 -2.447812 7 Li s + 73 -2.193821 5 Li s 27 1.712645 1 Li dyy + 29 1.649785 1 Li dzz 24 1.636369 1 Li dxx + 102 0.966057 6 Li s 127 0.854077 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.057411D-01 + Vector 90 Occ=0.000000D+00 E= 4.057490D-01 MO Center= 4.5D-01, -1.5D+00, 4.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.891040 1 Li s 32 -2.731749 2 H s - 52 -2.654989 4 H s 73 -2.110760 5 Li s - 131 -2.075727 7 Li s 102 1.535639 6 Li s - 67 -1.389188 5 Li py 125 -1.393525 7 Li py - 96 -1.351098 6 Li py 112 1.235710 6 Li dxx + 14 2.889328 1 Li s 32 -2.733897 2 H s + 52 -2.657135 4 H s 73 -2.113301 5 Li s + 131 -2.078232 7 Li s 102 1.543511 6 Li s + 67 -1.389580 5 Li py 125 -1.393907 7 Li py + 96 -1.352344 6 Li py 112 1.235264 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.150495D-01 - MO Center= -7.4D-02, -7.0D-01, -4.8D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.150934D-01 + MO Center= -7.4D-02, -7.0D-01, -4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.897595 2 H s 52 -3.849480 4 H s - 97 -2.380645 6 Li pz 95 2.309861 6 Li px - 131 -1.807813 7 Li s 73 1.747445 5 Li s - 117 1.129857 6 Li dzz 112 -1.113397 6 Li dxx - 9 -1.099861 1 Li pz 7 1.063446 1 Li px + 32 3.905822 2 H s 52 -3.856961 4 H s + 97 -2.381094 6 Li pz 95 2.310520 6 Li px + 131 -1.816603 7 Li s 73 1.755572 5 Li s + 117 1.130436 6 Li dzz 112 -1.114284 6 Li dxx + 9 -1.101963 1 Li pz 7 1.065753 1 Li px - Vector 92 Occ=0.000000D+00 E= 4.238313D-01 - MO Center= -8.9D-02, -4.8D-01, -1.5D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.238201D-01 + MO Center= -8.8D-02, -4.8D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.241618 6 Li s 52 1.890939 4 H s - 32 1.735300 2 H s 14 -1.668212 1 Li s - 67 1.441484 5 Li py 125 1.414696 7 Li py - 123 1.394023 7 Li s 65 1.378598 5 Li s - 86 -1.324863 5 Li dyy 144 -1.294040 7 Li dyy + 102 2.247841 6 Li s 52 1.889691 4 H s + 32 1.731280 2 H s 14 -1.668523 1 Li s + 67 1.439771 5 Li py 125 1.412616 7 Li py + 123 1.393991 7 Li s 65 1.378439 5 Li s + 86 -1.324216 5 Li dyy 144 -1.292960 7 Li dyy - Vector 93 Occ=0.000000D+00 E= 4.294774D-01 + Vector 93 Occ=0.000000D+00 E= 4.294947D-01 MO Center= -6.1D-01, -1.0D+00, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.963504 1 Li dxz 14 1.916286 1 Li s - 114 -1.761181 6 Li dxz 7 1.724326 1 Li px - 8 -1.722069 1 Li py 9 1.686969 1 Li pz - 95 1.623370 6 Li px 97 1.605317 6 Li pz - 12 1.069599 1 Li py 112 -0.987983 6 Li dxx + 26 1.963640 1 Li dxz 14 1.925806 1 Li s + 114 -1.761253 6 Li dxz 7 1.724448 1 Li px + 8 -1.722716 1 Li py 9 1.687206 1 Li pz + 95 1.623121 6 Li px 97 1.605165 6 Li pz + 12 1.070299 1 Li py 112 -0.987420 6 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.604886D-01 - MO Center= 1.1D-01, -5.2D-01, 9.5D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.605589D-01 + MO Center= 1.1D-01, -5.2D-01, 9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.671521 2 H s 52 -2.678525 4 H s - 67 -2.073420 5 Li py 125 2.049498 7 Li py - 65 -1.712597 5 Li s 123 1.699096 7 Li s - 86 1.657725 5 Li dyy 144 -1.635868 7 Li dyy - 88 1.570870 5 Li dzz 141 -1.568339 7 Li dxx + 32 2.666767 2 H s 52 -2.673501 4 H s + 67 -2.068715 5 Li py 125 2.044860 7 Li py + 65 -1.711013 5 Li s 123 1.697460 7 Li s + 86 1.653527 5 Li dyy 144 -1.631720 7 Li dyy + 88 1.568359 5 Li dzz 141 -1.565866 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.788525D-01 - MO Center= -4.6D-01, -9.8D-01, -4.7D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.788224D-01 + MO Center= -4.6D-01, -9.7D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.077012 1 Li px 9 -3.090993 1 Li pz - 66 1.715620 5 Li px 126 -1.711226 7 Li pz - 28 -1.692404 1 Li dyz 25 1.683006 1 Li dxy - 52 -1.689799 4 H s 73 1.658553 5 Li s - 131 -1.658338 7 Li s 32 1.648191 2 H s + 7 3.076841 1 Li px 9 -3.088450 1 Li pz + 66 1.720065 5 Li px 126 -1.715076 7 Li pz + 28 -1.694073 1 Li dyz 25 1.685085 1 Li dxy + 52 -1.678881 4 H s 73 1.665060 5 Li s + 131 -1.664852 7 Li s 32 1.635156 2 H s - Vector 96 Occ=0.000000D+00 E= 4.818809D-01 - MO Center= -1.5D-01, 5.1D-01, -1.4D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.818236D-01 + MO Center= -1.4D-01, 5.1D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.621942 4 H s 33 -2.594137 2 H s - 24 -2.466726 1 Li dxx 29 -2.477949 1 Li dzz - 6 2.400603 1 Li s 42 -2.408237 3 H s - 149 2.218387 8 H s 9 -2.203810 1 Li pz - 52 2.201053 4 H s 7 -2.164992 1 Li px + 53 -2.624476 4 H s 33 -2.597617 2 H s + 29 -2.474668 1 Li dzz 24 -2.462213 1 Li dxx + 42 -2.411342 3 H s 6 2.397159 1 Li s + 149 2.221466 8 H s 9 -2.201826 1 Li pz + 52 2.193820 4 H s 7 -2.159753 1 Li px - Vector 97 Occ=0.000000D+00 E= 4.965129D-01 + Vector 97 Occ=0.000000D+00 E= 4.964458D-01 MO Center= 1.0D-01, -3.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.634586 2 H s 53 3.603076 4 H s - 32 -2.981293 2 H s 52 -2.933009 4 H s - 102 2.687047 6 Li s 127 -2.076599 7 Li s - 69 -2.052100 5 Li s 98 -1.839754 6 Li s - 42 -1.670887 3 H s 112 1.660525 6 Li dxx + 33 3.640354 2 H s 53 3.608686 4 H s + 32 -2.975388 2 H s 52 -2.927073 4 H s + 102 2.702936 6 Li s 127 -2.081858 7 Li s + 69 -2.057289 5 Li s 98 -1.838305 6 Li s + 42 -1.673341 3 H s 112 1.653306 6 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.165504D-01 - MO Center= -1.7D-01, -6.3D-01, -1.8D-01, r^2= 9.3D+00 + Vector 98 Occ=0.000000D+00 E= 5.164864D-01 + MO Center= -1.8D-01, -6.4D-01, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.784470 2 H s 52 -2.798205 4 H s - 33 -2.566575 2 H s 53 2.577509 4 H s - 131 -1.428599 7 Li s 73 1.417925 5 Li s - 31 -1.017982 2 H s 51 1.021854 4 H s - 65 1.011649 5 Li s 123 -1.008158 7 Li s + 32 2.769748 2 H s 52 -2.783263 4 H s + 33 -2.573226 2 H s 53 2.584424 4 H s + 131 -1.433606 7 Li s 73 1.422922 5 Li s + 31 -1.017722 2 H s 51 1.021616 4 H s + 65 1.011058 5 Li s 123 -1.007472 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.402787D-01 + MO Center= 1.3D-01, 6.9D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.948991 6 Li s 14 9.103082 1 Li s + 43 -2.860469 3 H s 95 -2.856745 6 Li px + 97 -2.802030 6 Li pz 149 -2.766209 8 H s + 150 2.716265 8 H s 42 2.679355 3 H s + 112 2.609731 6 Li dxx 117 2.579523 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.683653D-01 + MO Center= -5.5D-02, 1.8D-01, -8.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.135222 4 H s 33 3.108636 2 H s + 6 2.767165 1 Li s 98 -2.525666 6 Li s + 14 2.125198 1 Li s 94 1.879019 6 Li s + 29 -1.374596 1 Li dzz 24 -1.363611 1 Li dxx + 42 1.114672 3 H s 65 1.076857 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.723593D-01 + MO Center= 4.5D-02, 1.2D+00, 7.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.020469 5 Li s 131 -1.982354 7 Li s + 123 -1.858277 7 Li s 65 1.840512 5 Li s + 32 1.391600 2 H s 52 -1.375851 4 H s + 88 -1.091481 5 Li dzz 141 1.086834 7 Li dxx + 97 -1.051674 6 Li pz 68 -1.033027 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 6.935535D-01 + MO Center= -1.2D-01, 2.3D-01, -1.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.274534 1 Li s 6 2.960258 1 Li s + 94 2.552153 6 Li s 73 -2.102080 5 Li s + 131 -2.098096 7 Li s 27 -2.050470 1 Li dyy + 8 -1.976828 1 Li py 29 -1.950616 1 Li dzz + 24 -1.927354 1 Li dxx 126 -1.589910 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.369035D-01 + MO Center= -7.1D-03, -1.1D+00, -3.0D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.380132 2 H s 52 -3.350382 4 H s + 24 0.863233 1 Li dxx 29 -0.828495 1 Li dzz + 7 0.783519 1 Li px 9 -0.763603 1 Li pz + 112 -0.641749 6 Li dxx 117 0.643222 6 Li dzz + 95 0.632878 6 Li px 97 -0.623536 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.719404D-01 + MO Center= 1.2D-02, -1.2D+00, 1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.201609 1 Li pz 7 -1.046898 1 Li px + 29 0.937944 1 Li dzz 24 -0.854669 1 Li dxx + 112 -0.829131 6 Li dxx 117 0.802431 6 Li dzz + 32 0.793237 2 H s 95 0.728653 6 Li px + 52 -0.713409 4 H s 37 0.654420 2 H px + + Vector 105 Occ=0.000000D+00 E= 7.781101D-01 + MO Center= 1.8D-01, -8.5D-01, -4.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.060410 1 Li s 94 2.779001 6 Li s + 102 -2.462544 6 Li s 7 -1.342943 1 Li px + 9 -1.204952 1 Li pz 10 1.188601 1 Li s + 97 -1.155050 6 Li pz 52 -1.138364 4 H s + 95 -1.085433 6 Li px 24 -0.977892 1 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.094272D-01 + MO Center= 1.5D-01, 1.9D+00, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.971002 4 H s 65 -0.943603 5 Li s + 123 0.842354 7 Li s 32 -0.836680 2 H s + 156 0.749091 8 H pz 49 -0.737782 3 H pz + 154 -0.717879 8 H px 47 0.704014 3 H px + 9 -0.511873 1 Li pz 126 -0.464920 7 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.152843D-01 + MO Center= 1.3D-01, 1.7D+00, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.754675 1 Li s 102 -1.345988 6 Li s + 7 -1.244617 1 Li px 9 -1.186426 1 Li pz + 32 1.099302 2 H s 52 1.050959 4 H s + 94 0.785780 6 Li s 123 -0.777934 7 Li s + 10 -0.770011 1 Li s 65 -0.727075 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.250980D-01 + MO Center= 1.3D-01, 1.2D+00, 2.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.156963 4 H s 32 1.955016 2 H s + 65 -1.405382 5 Li s 123 -1.250679 7 Li s + 102 -1.141236 6 Li s 10 -1.023657 1 Li s + 53 -0.923973 4 H s 73 0.921878 5 Li s + 98 0.904171 6 Li s 33 -0.865589 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.336935D-01 + MO Center= -2.2D-02, -6.8D-02, 1.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.611362 2 H s 52 -2.358494 4 H s + 123 -2.028941 7 Li s 65 1.880103 5 Li s + 142 1.063961 7 Li dxy 87 -1.021975 5 Li dyz + 125 0.855485 7 Li py 33 -0.822322 2 H s + 67 -0.817285 5 Li py 38 0.748419 2 H py + + Vector 110 Occ=0.000000D+00 E= 8.494951D-01 + MO Center= 4.4D-02, 8.1D-01, 5.3D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.160099 2 H s 52 2.151777 4 H s + 123 -1.277473 7 Li s 65 -1.261749 5 Li s + 95 0.922648 6 Li px 102 0.916869 6 Li s + 97 0.907488 6 Li pz 48 0.829533 3 H py + 94 -0.752044 6 Li s 155 -0.751535 8 H py + + Vector 111 Occ=0.000000D+00 E= 8.866586D-01 + MO Center= 7.8D-02, -5.4D-01, 8.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.641218 7 Li s 65 1.593116 5 Li s + 94 -1.372283 6 Li s 53 -1.131977 4 H s + 33 -1.113544 2 H s 115 0.840213 6 Li dyy + 69 0.653513 5 Li s 127 0.656499 7 Li s + 52 0.620851 4 H s 59 0.618553 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.091198D+00 + MO Center= -2.2D-01, 3.6D-01, -2.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.803753 5 Li dxy 139 -0.805600 7 Li dyz + 136 -0.747721 7 Li dxy 81 0.726114 5 Li dyz + 77 -0.450784 5 Li dxx 140 0.445061 7 Li dzz + 84 -0.414004 5 Li dxy 145 0.414403 7 Li dyz + 142 0.381774 7 Li dxy 87 -0.370143 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.103737D+00 + MO Center= -2.1D-01, 3.8D-01, -2.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.904207 5 Li dxy 139 0.904585 7 Li dyz + 136 0.710725 7 Li dxy 81 0.701665 5 Li dyz + 148 -0.583790 8 H s 14 -0.558859 1 Li s + 41 0.519410 3 H s 145 -0.490963 7 Li dyz + 84 -0.484653 5 Li dxy 43 -0.432134 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.110937D+00 + MO Center= -1.8D-01, 2.6D-01, -8.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.164560 2 H s 53 -1.135934 4 H s + 123 -0.970384 7 Li s 65 0.956199 5 Li s + 32 0.787537 2 H s 52 -0.777616 4 H s + 137 -0.773360 7 Li dxz 79 0.757563 5 Li dxz + 138 0.686681 7 Li dyy 80 -0.668949 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.114449D+00 + MO Center= -6.7D-02, 1.8D-01, -1.7D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.658199 6 Li s 79 0.954192 5 Li dxz + 137 0.917921 7 Li dxz 102 -0.866809 6 Li s + 53 -0.773318 4 H s 10 -0.761105 1 Li s + 33 -0.742885 2 H s 65 0.594985 5 Li s + 123 0.565465 7 Li s 131 0.555245 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.123244D+00 + MO Center= -3.5D-01, -7.5D-02, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 -0.952082 7 Li dyz 84 0.930209 5 Li dxy + 65 0.910488 5 Li s 123 -0.900205 7 Li s + 139 0.894742 7 Li dyz 78 -0.877485 5 Li dxy + 52 -0.764689 4 H s 32 0.750775 2 H s + 9 0.701056 1 Li pz 7 -0.679121 1 Li px + + Vector 117 Occ=0.000000D+00 E= 1.134453D+00 + MO Center= -4.4D-01, -4.4D-01, -5.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.051262 1 Li s 6 1.604666 1 Li s + 98 -1.126746 6 Li s 78 0.775687 5 Li dxy + 84 -0.759002 5 Li dxy 69 -0.737967 5 Li s + 102 -0.738087 6 Li s 27 -0.733928 1 Li dyy + 139 0.723241 7 Li dyz 145 -0.708061 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.136596D+00 + MO Center= -3.3D-01, 1.2D-01, -1.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.246120 5 Li s 123 -1.198856 7 Li s + 137 -1.094212 7 Li dxz 79 1.045437 5 Li dxz + 127 -1.002065 7 Li s 69 0.978840 5 Li s + 131 0.789656 7 Li s 143 0.781937 7 Li dxz + 85 -0.746927 5 Li dxz 73 -0.689297 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.140376D+00 + MO Center= 3.8D-01, -6.9D-01, 2.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.041337 6 Li s 53 1.990195 4 H s + 33 1.961123 2 H s 14 1.439872 1 Li s + 102 1.320944 6 Li s 73 -1.313596 5 Li s + 131 -1.264832 7 Li s 94 -1.220739 6 Li s + 10 -1.106057 1 Li s 123 -0.821333 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.152164D+00 + MO Center= 1.9D-01, -1.0D+00, 1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.502454 6 Li s 6 -2.243686 1 Li s + 115 -1.432254 6 Li dyy 10 -1.235430 1 Li s + 114 1.100621 6 Li dxz 27 1.001759 1 Li dyy + 108 -0.987754 6 Li dxz 117 -0.890409 6 Li dzz + 112 -0.880723 6 Li dxx 106 -0.750204 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.159564D+00 + MO Center= 5.0D-01, -7.8D-01, 5.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.535723 2 H s 53 -1.535423 4 H s + 73 -1.108165 5 Li s 131 1.109049 7 Li s + 127 -1.023107 7 Li s 69 1.000126 5 Li s + 123 -0.943453 7 Li s 65 0.928025 5 Li s + 110 -0.919091 6 Li dyz 107 0.907584 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.173304D+00 + MO Center= 3.1D-01, -1.3D+00, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.877390 6 Li s 98 1.965031 6 Li s + 6 -1.259305 1 Li s 26 -1.170315 1 Li dxz + 107 1.063583 6 Li dxy 110 1.024469 6 Li dyz + 20 1.013478 1 Li dxz 102 -0.916046 6 Li s + 127 -0.911890 7 Li s 69 -0.906383 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.181818D+00 + MO Center= -7.7D-01, -1.3D+00, -7.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.184969 7 Li s 22 1.139008 1 Li dyz + 33 -1.023776 2 H s 19 -0.976515 1 Li dxy + 28 -0.943397 1 Li dyz 53 0.896950 4 H s + 65 -0.869308 5 Li s 25 0.794233 1 Li dxy + 131 -0.632104 7 Li s 73 0.598538 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.184176D+00 + MO Center= -5.4D-01, -6.7D-01, -5.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.011784 5 Li s 123 1.800874 7 Li s + 69 1.342252 5 Li s 127 1.302055 7 Li s + 20 -0.852779 1 Li dxz 98 -0.799957 6 Li s + 19 0.753771 1 Li dxy 25 -0.750009 1 Li dxy + 53 -0.748210 4 H s 86 -0.741318 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.193027D+00 + MO Center= 1.5D-01, -1.4D+00, 1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.858453 1 Li s 10 1.509280 1 Li s + 108 1.199977 6 Li dxz 114 -1.002628 6 Li dxz + 14 -0.984788 1 Li s 69 -0.909120 5 Li s + 127 -0.902194 7 Li s 19 -0.748188 1 Li dxy + 94 0.749650 6 Li s 22 -0.709511 1 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.206845D+00 + MO Center= -4.7D-01, -8.0D-01, -4.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.931293 7 Li s 65 0.880886 5 Li s + 32 0.844903 2 H s 52 0.826047 4 H s + 53 -0.727500 4 H s 33 -0.716504 2 H s + 19 -0.687677 1 Li dxy 22 -0.675165 1 Li dyz + 94 0.655648 6 Li s 108 -0.583228 6 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.223124D+00 + MO Center= 3.9D-01, -9.2D-01, 4.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.103207 7 Li s 65 2.091911 5 Li s + 146 0.961243 7 Li dzz 83 -0.953544 5 Li dxx + 110 0.918551 6 Li dyz 107 -0.908779 6 Li dxy + 144 0.855919 7 Li dyy 86 -0.851376 5 Li dyy + 88 -0.793114 5 Li dzz 141 0.791256 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.268058D+00 + MO Center= -3.2D-01, -9.6D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.303585 7 Li s 65 2.220019 5 Li s + 10 -1.385800 1 Li s 20 1.387863 1 Li dxz + 26 -0.951780 1 Li dxz 108 0.954022 6 Li dxz + 127 0.948377 7 Li s 69 0.939633 5 Li s + 94 0.896175 6 Li s 14 0.841213 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.272829D+00 + MO Center= -8.2D-01, -1.1D+00, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.193712 5 Li s 123 -1.140449 7 Li s + 22 0.832040 1 Li dyz 19 -0.804789 1 Li dxy + 28 -0.726991 1 Li dyz 23 0.707559 1 Li dzz + 53 -0.700970 4 H s 18 -0.689924 1 Li dxx + 25 0.690704 1 Li dxy 33 0.676914 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.312118D+00 + MO Center= 1.6D-01, 2.5D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.980123 3 H s 148 -6.006391 8 H s + 47 2.733736 3 H px 154 2.729769 8 H px + 49 2.700655 3 H pz 156 2.697049 8 H pz + 6 -2.047093 1 Li s 94 1.570494 6 Li s + 14 1.505625 1 Li s 102 -1.369857 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.334415D+00 + MO Center= 3.2D-02, -6.7D-01, 1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.952282 7 Li s 65 1.856768 5 Li s + 94 1.219673 6 Li s 6 1.125992 1 Li s + 146 -0.917038 7 Li dzz 83 -0.872301 5 Li dxx + 141 -0.851954 7 Li dxx 88 -0.817718 5 Li dzz + 136 0.750458 7 Li dxy 138 -0.753932 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.351677D+00 + MO Center= 4.3D-01, -9.9D-01, 3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.814347 5 Li s 111 0.754098 6 Li dzz + 123 -0.750384 7 Li s 106 -0.730005 6 Li dxx + 81 0.578631 5 Li dyz 59 -0.551803 4 H pz + 136 -0.534300 7 Li dxy 37 0.522895 2 H px + 80 -0.511237 5 Li dyy 138 0.477462 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.453452D+00 + MO Center= -3.1D-01, -2.5D-01, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.305870 5 Li s 123 13.286750 7 Li s + 6 10.764268 1 Li s 94 6.767712 6 Li s + 88 -4.454486 5 Li dzz 141 -4.443175 7 Li dxx + 83 -4.401376 5 Li dxx 86 -4.421869 5 Li dyy + 144 -4.412803 7 Li dyy 146 -4.401316 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.476356D+00 + MO Center= -2.3D-01, 4.3D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.515060 5 Li s 123 -16.558793 7 Li s + 86 -5.435853 5 Li dyy 88 -5.424454 5 Li dzz + 141 5.436948 7 Li dxx 144 5.448627 7 Li dyy + 83 -5.384925 5 Li dxx 146 5.405637 7 Li dzz + 61 -2.822157 5 Li s 119 2.829784 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.516811D+00 + MO Center= 8.5D-01, -1.2D+00, 8.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 21.300137 6 Li s 65 -7.540480 5 Li s + 123 -7.533957 7 Li s 112 -7.299016 6 Li dxx + 117 -7.293345 6 Li dzz 115 -7.023425 6 Li dyy + 6 5.429777 1 Li s 90 -3.655535 6 Li s + 109 -3.645130 6 Li dyy 106 -3.438136 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.544778D+00 + MO Center= -7.9D-01, -1.2D+00, -7.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.630254 1 Li s 94 -8.377590 6 Li s + 24 -7.320827 1 Li dxx 29 -7.313997 1 Li dzz + 27 -6.986761 1 Li dyy 65 -5.995940 5 Li s + 123 -5.897534 7 Li s 2 -3.617545 1 Li s + 21 -3.576419 1 Li dyy 18 -3.441911 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.256948D+00 + MO Center= 2.0D-01, 2.7D+00, 2.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.830514 1 Li s 73 -1.930153 5 Li s + 131 -1.933992 7 Li s 148 1.670210 8 H s + 41 1.383991 3 H s 42 -1.242719 3 H s + 149 -1.221672 8 H s 147 -1.162710 8 H s + 40 -1.093352 3 H s 102 0.855536 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.332232D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.680643 3 H s 148 -3.563318 8 H s + 102 3.471697 6 Li s 14 -2.971339 1 Li s + 42 -2.162117 3 H s 149 2.046048 8 H s + 43 1.702194 3 H s 150 -1.593516 8 H s + 40 -1.145320 3 H s 147 1.069686 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.373904D+00 + MO Center= 1.2D-01, -1.2D+00, 3.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.239070 4 H s 32 3.128153 2 H s + 51 2.042117 4 H s 31 -1.964043 2 H s + 53 1.360469 4 H s 33 -1.277676 2 H s + 50 -1.188515 4 H s 30 1.142318 2 H s + 97 -0.536397 6 Li pz 95 0.513157 6 Li px + + Vector 140 Occ=0.000000D+00 E= 2.377864D+00 + MO Center= 2.1D-02, -1.2D+00, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.888736 2 H s 52 2.762058 4 H s + 33 -2.052735 2 H s 31 -2.035063 2 H s + 53 -2.001297 4 H s 51 -1.954816 4 H s + 30 1.194499 2 H s 50 1.148254 4 H s + 6 1.002928 1 Li s 98 0.980047 6 Li s + + Vector 141 Occ=0.000000D+00 E= 3.189970D+00 + MO Center= 1.9D-01, 2.7D+00, 2.0D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.633244 8 H s 41 0.623489 3 H s + 14 0.561584 1 Li s 44 0.527845 3 H px + 46 0.521741 3 H pz 151 -0.522026 8 H px + 153 -0.515836 8 H pz 42 -0.461400 3 H s + 73 -0.443806 5 Li s 131 -0.444131 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.583729D+00 + MO Center= 2.0D-01, 2.7D+00, 2.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.977809 5 Li s 123 -0.961941 7 Li s + 153 0.621262 8 H pz 151 -0.613255 8 H px + 46 0.586371 3 H pz 44 -0.579396 3 H px + 88 -0.327717 5 Li dzz 156 -0.325310 8 H pz + 154 0.321389 8 H px 141 0.319522 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.630230D+00 + MO Center= 2.2D-01, 2.6D+00, 2.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.566564 7 Li s 65 1.551889 5 Li s + 152 0.908257 8 H py 6 -0.866210 1 Li s + 45 0.777833 3 H py 88 -0.635558 5 Li dzz + 141 -0.635228 7 Li dxx 146 -0.629359 7 Li dzz + 83 -0.619681 5 Li dxx 144 -0.549703 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.755095D+00 + MO Center= 6.6D-02, -1.1D+00, 6.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.244104 2 H s 52 -1.241217 4 H s + 35 -0.718502 2 H py 55 0.714288 4 H py + 38 0.513875 2 H py 58 -0.510576 4 H py + 123 -0.475472 7 Li s 65 0.467213 5 Li s + 56 0.419125 4 H pz 34 -0.414110 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.782468D+00 + MO Center= 7.2D-02, -5.3D-01, 5.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.062289 6 Li s 32 -0.909894 2 H s + 52 -0.907418 4 H s 10 0.716609 1 Li s + 55 0.673670 4 H py 35 0.669201 2 H py + 102 -0.601100 6 Li s 123 0.523416 7 Li s + 65 0.515434 5 Li s 58 -0.490202 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.795151D+00 + MO Center= 1.7D-01, 2.6D+00, 1.8D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.653908 3 H pz 44 0.647204 3 H px + 153 0.623343 8 H pz 151 -0.616860 8 H px + 49 0.481264 3 H pz 47 -0.476235 3 H px + 156 -0.461675 8 H pz 154 0.457130 8 H px + 52 0.174202 4 H s 32 -0.169388 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.811503D+00 + MO Center= 1.6D-01, 2.1D+00, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.850862 3 H py 152 -0.805495 8 H py + 65 0.737616 5 Li s 123 0.731328 7 Li s + 48 -0.646245 3 H py 155 0.606321 8 H py + 32 -0.462860 2 H s 52 -0.462515 4 H s + 102 -0.428602 6 Li s 6 0.408471 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.825169D+00 + MO Center= 3.4D-02, -1.2D+00, 2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.374977 1 Li s 6 -1.220664 1 Li s + 102 -0.903840 6 Li s 123 -0.770601 7 Li s + 65 -0.762437 5 Li s 54 0.757493 4 H px + 36 0.740918 2 H pz 32 0.688711 2 H s + 52 0.684419 4 H s 7 -0.650760 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.829509D+00 + MO Center= 4.9D-02, -1.2D+00, 7.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.849086 2 H pz 54 -0.840889 4 H px + 39 -0.633611 2 H pz 57 0.626866 4 H px + 9 -0.462670 1 Li pz 7 0.446278 1 Li px + 29 -0.285143 1 Li dzz 24 0.281494 1 Li dxx + 35 0.267280 2 H py 55 -0.265872 4 H py + + Vector 150 Occ=0.000000D+00 E= 3.923924D+00 + MO Center= 4.8D-02, -1.2D+00, 7.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.796534 2 H px 56 -0.783226 4 H pz + 37 -0.673157 2 H px 59 0.661512 4 H pz + 65 0.522032 5 Li s 123 -0.508702 7 Li s + 35 -0.484878 2 H py 55 0.482207 4 H py + 38 0.427698 2 H py 58 -0.424195 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.962812D+00 + MO Center= 1.3D-01, -1.2D+00, 7.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.351957 6 Li s 56 0.722492 4 H pz + 34 0.696472 2 H px 6 0.662581 1 Li s + 59 -0.644022 4 H pz 37 -0.621902 2 H px + 36 -0.463830 2 H pz 54 -0.448752 4 H px + 39 0.415593 2 H pz 57 0.401937 4 H px + + Vector 152 Occ=0.000000D+00 E= 4.305737D+00 + MO Center= -8.6D-02, -7.0D-02, 4.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.875677 7 Li s 65 2.747220 5 Li s + 94 2.013774 6 Li s 6 -1.295982 1 Li s + 118 -1.038607 7 Li s 60 -0.993160 5 Li s + 119 0.828674 7 Li s 61 0.792794 5 Li s + 141 -0.739690 7 Li dxx 144 -0.732000 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.310928D+00 + MO Center= -1.8D-01, 3.4D-01, -2.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.380880 5 Li s 123 -3.301982 7 Li s + 60 -1.163945 5 Li s 118 1.137388 7 Li s + 61 0.906092 5 Li s 86 -0.891066 5 Li dyy + 88 -0.893998 5 Li dzz 83 -0.882284 5 Li dxx + 119 -0.885649 7 Li s 141 0.872745 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.337379D+00 + MO Center= -4.7D-01, -1.2D+00, -5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.504079 1 Li s 94 -2.221449 6 Li s + 1 -1.253140 1 Li s 65 1.213458 5 Li s + 123 1.136199 7 Li s 2 0.996648 1 Li s + 14 0.952135 1 Li s 27 -0.905843 1 Li dyy + 24 -0.890120 1 Li dxx 29 -0.890822 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.381678D+00 + MO Center= 2.4D-01, -1.4D+00, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.161457 6 Li s 6 2.529444 1 Li s + 89 -1.226136 6 Li s 90 1.011533 6 Li s + 1 -0.947222 1 Li s 112 -0.858353 6 Li dxx + 117 -0.858308 6 Li dzz 115 -0.811717 6 Li dyy + 65 -0.787508 5 Li s 2 0.776942 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.984184D+00 + MO Center= 1.9D-01, 2.7D+00, 2.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.573512 8 H s 41 1.556393 3 H s + 102 -1.004503 6 Li s 14 0.963402 1 Li s + 47 0.943418 3 H px 154 0.941705 8 H px + 49 0.931994 3 H pz 156 0.930388 8 H pz + 44 -0.817745 3 H px 151 -0.817183 8 H px alpha - beta orbital overlaps @@ -72690,62 +113735,62 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 14 12 15 16 17 17 18 19 - overlap 0.909 0.928 0.597 0.712 0.974 0.929 0.569 0.581 0.748 0.641 + overlap 0.908 0.928 0.598 0.713 0.973 0.928 0.569 0.579 0.751 0.644 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 27 26 24 25 28 30 29 - overlap 0.485 0.684 0.657 0.646 0.621 0.704 0.549 0.664 0.716 0.908 + overlap 0.496 0.676 0.658 0.644 0.633 0.704 0.555 0.656 0.742 0.964 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 35 33 36 38 37 40 39 - overlap 0.953 0.902 0.731 0.939 0.745 0.938 0.770 0.941 0.803 0.904 + overlap 0.951 0.900 0.693 0.940 0.698 0.935 0.748 0.934 0.788 0.899 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 48 47 46 50 49 - overlap 0.884 0.846 0.855 0.902 0.751 0.606 0.853 0.549 0.708 0.835 + overlap 0.891 0.854 0.855 0.914 0.742 0.607 0.856 0.539 0.705 0.828 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 55 58 54 56 57 59 60 - overlap 0.850 0.747 0.872 0.660 0.851 0.673 0.871 0.629 0.770 0.891 + overlap 0.854 0.745 0.873 0.659 0.851 0.675 0.872 0.627 0.771 0.892 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.928 0.913 0.946 0.945 0.978 0.987 0.971 0.983 0.809 0.893 + overlap 0.928 0.912 0.946 0.945 0.978 0.987 0.971 0.984 0.818 0.901 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.992 0.818 0.908 0.984 0.992 0.967 0.833 0.797 0.921 0.692 + overlap 0.992 0.818 0.908 0.984 0.992 0.967 0.834 0.798 0.922 0.730 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 86 84 88 85 89 87 90 - overlap 0.806 0.821 0.969 0.862 0.630 0.986 0.991 0.718 0.785 0.746 + overlap 0.834 0.820 0.969 0.861 0.629 0.987 0.992 0.719 0.787 0.769 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 96 95 97 98 99 100 - overlap 0.846 0.771 0.683 0.996 0.967 0.987 0.978 0.986 0.984 0.986 + overlap 0.872 0.771 0.684 0.996 0.967 0.987 0.978 0.986 0.984 0.986 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.994 0.997 0.992 0.926 0.930 0.999 0.993 0.993 0.998 0.997 + overlap 0.994 0.997 0.992 0.900 0.904 0.999 0.993 0.993 0.998 0.997 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 116 114 115 117 118 119 120 - overlap 0.996 0.985 0.982 0.967 0.923 0.932 0.867 0.921 0.815 0.775 + overlap 0.996 0.985 0.982 0.967 0.923 0.931 0.867 0.921 0.817 0.777 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 130 - overlap 0.974 0.857 0.993 0.838 0.741 0.917 0.995 0.975 0.995 0.995 + overlap 0.974 0.855 0.993 0.835 0.737 0.918 0.995 0.975 0.995 0.995 alpha 131 132 133 134 135 136 137 138 139 140 @@ -72760,7 +113805,7 @@ task dft frequencies numerical alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.995 0.999 0.996 0.999 1.000 + overlap 1.000 0.995 0.998 0.996 0.999 1.000 -------------------------- Expectation value of S2: @@ -72770,13 +113815,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.16942524 y = -0.76818876 z = -0.17195292 + x = -0.16932290 y = -0.76743237 z = -0.17184650 moments of inertia (a.u.) ------------------ - 424.718449591555 4.327899808362 118.911676584379 - 4.327899808362 517.184752206621 5.217098496235 - 118.911676584379 5.217098496235 420.008426140570 + 424.733561000500 4.330363911510 118.934164639216 + 4.330363911510 517.187816557485 5.218011193904 + 118.934164639216 5.218011193904 420.023206911549 Multipole analysis of the density --------------------------------- @@ -72785,18 +113830,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.894607 2.412770 0.260879 -1.779043 - 1 0 1 0 -0.420249 3.364880 3.530280 -7.315409 - 1 0 0 1 0.906361 2.432416 0.274703 -1.800758 + 1 1 0 0 0.893998 2.411273 0.260675 -1.777949 + 1 0 1 0 -0.417632 3.361108 3.528587 -7.307327 + 1 0 0 1 0.905814 2.430939 0.274495 -1.799621 - 2 2 0 0 -2.321412 -67.801602 -49.588324 115.068514 - 2 1 1 0 1.034325 0.234017 -0.841930 1.642238 - 2 1 0 1 -9.999555 21.134820 23.411630 -54.546004 - 2 0 2 0 -9.335406 -65.592456 -57.853613 114.110662 - 2 0 1 1 0.973526 0.341386 -0.794319 1.426459 - 2 0 0 2 -2.010637 -68.782518 -50.437691 117.209572 + 2 2 0 0 -2.321999 -67.801257 -49.599132 115.078390 + 2 1 1 0 1.039393 0.242480 -0.840044 1.636957 + 2 1 0 1 -9.998715 21.141840 23.424998 -54.565553 + 2 0 2 0 -9.342159 -65.590583 -57.851335 114.099759 + 2 0 1 1 0.978603 0.349460 -0.792814 1.421957 + 2 0 0 2 -2.011246 -68.782236 -50.448819 117.219810 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -72812,30 +113917,30 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.245828 -2.779784 -2.229209 -0.001767 -0.001916 -0.001717 - 2 h -1.878764 -2.305383 2.143392 -0.001465 0.000023 -0.003064 - 3 h -0.217139 5.194792 -0.185820 -0.003658 -0.000135 -0.003624 - 4 h 2.133095 -2.288045 -1.915206 -0.003085 -0.000041 -0.001335 - 5 li 3.135669 0.687172 -4.029511 0.001774 0.001628 0.002514 - 6 li 2.169654 -2.887102 2.120647 0.003010 0.001275 0.002966 - 7 li -3.972399 0.650976 3.210331 0.002600 0.001545 0.001714 - 8 h 0.922476 5.069443 0.940101 0.002592 -0.002380 0.002546 + 1 li -2.245668 -2.779172 -2.229063 -0.001765 -0.001912 -0.001715 + 2 h -1.880934 -2.306717 2.145407 -0.001503 0.000012 -0.003036 + 3 h -0.217645 5.194105 -0.186305 -0.003787 -0.000117 -0.003750 + 4 h 2.135099 -2.289420 -1.917433 -0.003057 -0.000052 -0.001373 + 5 li 3.135880 0.688572 -4.029178 0.001777 0.001632 0.002515 + 6 li 2.169521 -2.886481 2.120509 0.003016 0.001285 0.002973 + 7 li -3.972090 0.652384 3.210559 0.002602 0.001549 0.001717 + 8 h 0.922601 5.068799 0.940230 0.002717 -0.002396 0.002670 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.11 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.19 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -29.69622816 -3.0D-03 0.00366 0.00225 0.08912 0.17461 1298.3 +@ 16 -29.69622297 -3.0D-03 0.00379 0.00228 0.08821 0.17324 85.2 - Limiting step in negative mode 1 eval=-2.4D-04 grad=-3.8D-03 step= 9.0D-02 - Restricting large step in mode 2 eval= 2.3D-04 step= 2.4D+01 new= 3.0D-01 + Limiting step in negative mode 1 eval=-1.4D-04 grad=-4.0D-03 step= 9.0D-02 + Restricting large step in mode 2 eval= 1.2D-04 step= 4.3D+01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -72868,9 +113973,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -72894,7 +113999,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -72906,1962 +114011,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1258.8 - Time prior to 1st pass: 1258.8 + Time after variat. SCF: 85.4 + Time prior to 1st pass: 85.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6979174761 -4.70D+01 1.06D-03 1.60D-04 1262.9 - 3.23D-04 1.21D-04 - d= 0,ls=0.0,diis 2 -29.6981680197 -2.51D-04 4.53D-04 9.60D-05 1267.0 - 7.90D-05 6.40D-05 - d= 0,ls=0.0,diis 3 -29.6982857495 -1.18D-04 3.73D-04 2.33D-05 1271.1 - 5.47D-05 4.49D-06 - d= 0,ls=0.0,diis 4 -29.6983405922 -5.48D-05 4.73D-04 1.44D-05 1275.3 - 3.58D-05 2.20D-06 - d= 0,ls=0.0,diis 5 -29.6983738195 -3.32D-05 1.75D-04 1.31D-06 1279.2 - 1.85D-05 3.41D-07 - d= 0,ls=0.0,diis 6 -29.6983738302 -1.07D-08 9.57D-05 7.89D-07 1283.2 - 7.45D-06 3.60D-07 - d= 0,ls=0.0,diis 7 -29.6983747106 -8.80D-07 4.37D-05 3.91D-07 1287.4 - 3.87D-06 1.93D-07 - d= 0,ls=0.0,diis 8 -29.6983756913 -9.81D-07 2.10D-05 4.33D-08 1291.5 - 1.41D-06 1.05D-08 - d= 0,ls=0.0,diis 9 -29.6983757505 -5.92D-08 5.27D-06 1.62D-09 1295.6 - 5.54D-07 1.05D-09 + d= 0,ls=0.0,diis 1 -29.6978576981 -4.70D+01 1.07D-03 1.67D-04 85.7 + 3.25D-04 1.30D-04 + d= 0,ls=0.0,diis 2 -29.6981047072 -2.47D-04 4.59D-04 9.96D-05 85.9 + 8.07D-05 6.85D-05 + d= 0,ls=0.0,diis 3 -29.6982264285 -1.22D-04 3.74D-04 2.29D-05 86.1 + 5.51D-05 4.67D-06 + d= 0,ls=0.0,diis 4 -29.6982807081 -5.43D-05 4.57D-04 1.43D-05 86.4 + 3.49D-05 2.12D-06 + d= 0,ls=0.0,diis 5 -29.6983150757 -3.44D-05 1.88D-04 1.35D-06 86.6 + 1.82D-05 3.50D-07 + d= 0,ls=0.0,diis 6 -29.6983150361 3.95D-08 9.61D-05 7.82D-07 86.8 + 7.51D-06 3.45D-07 + d= 0,ls=0.0,diis 7 -29.6983157487 -7.13D-07 4.46D-05 4.17D-07 87.0 + 3.92D-06 2.07D-07 + d= 0,ls=0.0,diis 8 -29.6983167952 -1.05D-06 2.05D-05 4.18D-08 87.3 + 1.45D-06 1.01D-08 + d= 0,ls=0.0,diis 9 -29.6983168526 -5.74D-08 4.56D-06 1.61D-09 87.5 + 5.51D-07 1.12D-09 - Total DFT energy = -29.698375750543 - One electron energy = -73.258328005893 - Coulomb energy = 32.122599749533 - Exchange-Corr. energy = -5.830491291936 - Nuclear repulsion energy = 17.267843797753 + Total DFT energy = -29.698316852573 + One electron energy = -73.276089730807 + Coulomb energy = 32.131174548730 + Exchange-Corr. energy = -5.830129311264 + Nuclear repulsion energy = 17.276727640768 - Numeric. integr. density = 14.999988987430 + Numeric. integr. density = 14.999990152658 - Total iterative time = 36.9s + Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.780890D+00 - MO Center= -2.2D+00, 3.2D-01, 1.6D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.780846D+00 + MO Center= -2.2D+00, 3.3D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587295 7 Li s 119 0.435820 7 Li s + 118 0.587293 7 Li s 119 0.435821 7 Li s + 123 0.092586 7 Li s 144 -0.036986 7 Li dyy + 146 -0.036803 7 Li dzz 141 -0.036592 7 Li dxx + 73 0.035171 5 Li s 131 -0.025659 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.780589D+00 - MO Center= 1.6D+00, 3.4D-01, -2.2D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.780544D+00 + MO Center= 1.6D+00, 3.5D-01, -2.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587314 5 Li s 61 0.435785 5 Li s + 60 0.587312 5 Li s 61 0.435786 5 Li s + 65 0.092937 5 Li s 86 -0.037046 5 Li dyy + 83 -0.036831 5 Li dxx 88 -0.036673 5 Li dzz + 131 0.035317 7 Li s 73 -0.025896 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.767653D+00 + Vector 3 Occ=1.000000D+00 E=-1.767754D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587308 6 Li s 90 0.435187 6 Li s + 89 0.587309 6 Li s 90 0.435172 6 Li s + 94 0.091040 6 Li s 112 -0.039240 6 Li dxx + 117 -0.039225 6 Li dzz 115 -0.036632 6 Li dyy + 102 -0.035016 6 Li s 98 0.027196 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758640D+00 + Vector 4 Occ=1.000000D+00 E=-1.758650D+00 MO Center= -1.2D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588097 1 Li s 2 0.431916 1 Li s + 1 0.588098 1 Li s 2 0.431915 1 Li s + 6 0.112036 1 Li s 24 -0.046684 1 Li dxx + 29 -0.046648 1 Li dzz 27 -0.045000 1 Li dyy + 10 0.033936 1 Li s 14 -0.029290 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.844917D-01 - MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 9.9D-01 + Vector 5 Occ=1.000000D+00 E=-3.843078D-01 + MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245380 8 H s 41 0.242184 3 H s - 42 0.202714 3 H s 149 0.189205 8 H s - 40 0.180222 3 H s 147 0.180039 8 H s + 148 0.245416 8 H s 41 0.242169 3 H s + 42 0.203128 3 H s 149 0.189420 8 H s + 40 0.179971 3 H s 147 0.179769 8 H s + 14 -0.121467 1 Li s 73 0.093966 5 Li s + 131 0.094135 7 Li s 102 -0.061518 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.913372D-01 - MO Center= 5.1D-02, -1.1D+00, 6.3D-02, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.914356D-01 + MO Center= 5.0D-02, -1.1D+00, 6.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.236413 6 Li s 32 0.232754 2 H s - 52 0.230635 4 H s 6 0.175100 1 Li s - 31 0.169943 2 H s 51 0.168395 4 H s + 94 0.236482 6 Li s 32 0.232534 2 H s + 52 0.230401 4 H s 6 0.175072 1 Li s + 31 0.169965 2 H s 51 0.168409 4 H s + 123 0.118589 7 Li s 65 0.116750 5 Li s + 30 0.112942 2 H s 50 0.111881 4 H s - Vector 7 Occ=1.000000D+00 E=-2.562977D-01 + Vector 7 Occ=1.000000D+00 E=-2.564861D-01 MO Center= 9.6D-02, -1.1D+00, 7.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.290082 4 H s 32 0.287991 2 H s - 51 -0.191014 4 H s 31 0.189719 2 H s + 52 -0.290034 4 H s 32 0.287938 2 H s + 51 -0.191054 4 H s 31 0.189752 2 H s + 65 -0.149428 5 Li s 123 0.149255 7 Li s + 50 -0.124458 4 H s 30 0.123604 2 H s + 97 0.068823 6 Li pz 95 -0.067422 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.606365D-01 + Vector 8 Occ=1.000000D+00 E=-1.606366D-01 MO Center= -1.2D+00, 1.2D-01, -1.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.544845 6 Li s 14 0.514093 1 Li s - 10 0.451066 1 Li s 6 0.198628 1 Li s - 65 0.187721 5 Li s 123 0.183298 7 Li s - 98 -0.174112 6 Li s 94 -0.171695 6 Li s - 69 0.160162 5 Li s 127 0.158805 7 Li s + 102 -0.545220 6 Li s 14 0.515870 1 Li s + 10 0.451783 1 Li s 6 0.198646 1 Li s + 65 0.186975 5 Li s 123 0.182546 7 Li s + 98 -0.174193 6 Li s 94 -0.172047 6 Li s + 69 0.159841 5 Li s 127 0.158480 7 Li s - Vector 9 Occ=0.000000D+00 E=-1.403323D-01 - MO Center= -8.0D-01, 9.9D-01, -6.5D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.402965D-01 + MO Center= -7.9D-01, 1.0D+00, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.530240 5 Li s 131 -0.529994 7 Li s - 127 -0.485604 7 Li s 69 0.469279 5 Li s - 123 -0.269556 7 Li s 65 0.264182 5 Li s - 33 0.167312 2 H s 53 -0.163289 4 H s - 124 0.151895 7 Li px + 73 0.533181 5 Li s 131 -0.532955 7 Li s + 127 -0.487040 7 Li s 69 0.470522 5 Li s + 123 -0.268663 7 Li s 65 0.263249 5 Li s + 33 0.167561 2 H s 53 -0.163518 4 H s + 124 0.151463 7 Li px 68 -0.147818 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.341061D-01 - MO Center= 8.7D-01, 3.0D-01, 8.1D-01, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-1.341084D-01 + MO Center= 8.7D-01, 3.1D-01, 8.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.998107 6 Li s 14 -0.643281 1 Li s - 69 0.400740 5 Li s 127 0.391740 7 Li s - 94 0.270108 6 Li s 43 -0.234498 3 H s - 6 -0.190444 1 Li s 65 0.163724 5 Li s - 130 0.163629 7 Li pz 70 0.160776 5 Li px + 102 0.995947 6 Li s 14 -0.645680 1 Li s + 69 0.402847 5 Li s 127 0.393614 7 Li s + 94 0.269950 6 Li s 43 -0.234722 3 H s + 6 -0.190248 1 Li s 130 0.164469 7 Li pz + 65 0.163612 5 Li s 70 0.161605 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.196402D-01 - MO Center= -2.4D-01, -2.6D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.196588D-01 + MO Center= -2.5D-01, -2.6D+00, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.242333 1 Li s 102 0.970509 6 Li s - 73 -0.943472 5 Li s 131 -0.925957 7 Li s - 98 0.400452 6 Li s 10 0.347798 1 Li s - 33 -0.260125 2 H s 53 -0.257002 4 H s - 16 0.206815 1 Li py 12 -0.168124 1 Li py + 14 1.242428 1 Li s 102 0.974812 6 Li s + 73 -0.945617 5 Li s 131 -0.928052 7 Li s + 98 0.399015 6 Li s 10 0.347050 1 Li s + 33 -0.259570 2 H s 53 -0.256451 4 H s + 16 0.207157 1 Li py 12 -0.168965 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.131835D-01 - MO Center= 5.2D-01, 3.6D-02, 4.7D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.132182D-01 + MO Center= 5.1D-01, 3.6D-02, 4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.125230 7 Li s 73 1.114559 5 Li s - 53 -0.435246 4 H s 33 0.432771 2 H s - 70 0.301349 5 Li px 127 -0.297212 7 Li s - 69 0.295395 5 Li s 130 -0.296740 7 Li pz - 128 -0.267224 7 Li px 72 0.258032 5 Li pz + 131 -1.130125 7 Li s 73 1.119326 5 Li s + 53 -0.434396 4 H s 33 0.431888 2 H s + 70 0.302104 5 Li px 127 -0.296962 7 Li s + 130 -0.297486 7 Li pz 69 0.295243 5 Li s + 128 -0.267494 7 Li px 72 0.258345 5 Li pz - Vector 13 Occ=0.000000D+00 E=-1.099029D-01 + Vector 13 Occ=0.000000D+00 E=-1.098758D-01 MO Center= 5.3D-01, -4.6D-01, 5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.173924 6 Li s 14 -1.256800 1 Li s - 131 -0.487162 7 Li s 73 -0.483741 5 Li s - 10 0.318799 1 Li s 99 0.269855 6 Li px - 101 0.266059 6 Li pz 15 -0.256831 1 Li px - 17 -0.252624 1 Li pz 94 0.235423 6 Li s + 102 2.198121 6 Li s 14 -1.260788 1 Li s + 131 -0.496403 7 Li s 73 -0.493321 5 Li s + 10 0.315546 1 Li s 99 0.271110 6 Li px + 101 0.267343 6 Li pz 15 -0.258418 1 Li px + 17 -0.254233 1 Li pz 94 0.237612 6 Li s - Vector 14 Occ=0.000000D+00 E=-9.840323D-02 - MO Center= 7.9D-01, -2.0D-02, 7.8D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.846279D-02 + MO Center= 7.8D-01, -1.5D-02, 7.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.231705 1 Li s 102 -1.277929 6 Li s - 150 -1.178217 8 H s 43 1.010513 3 H s - 73 -0.613829 5 Li s 131 -0.597861 7 Li s - 98 0.536709 6 Li s 10 -0.446601 1 Li s - 104 -0.432090 6 Li py 100 -0.364642 6 Li py + 14 2.230251 1 Li s 102 -1.247450 6 Li s + 150 -1.178761 8 H s 43 1.012482 3 H s + 73 -0.626874 5 Li s 131 -0.610491 7 Li s + 98 0.540654 6 Li s 10 -0.448449 1 Li s + 104 -0.428070 6 Li py 16 0.363896 1 Li py - Vector 15 Occ=0.000000D+00 E=-9.140009D-02 + Vector 15 Occ=0.000000D+00 E=-9.139459D-02 MO Center= -1.8D-01, -1.3D+00, -1.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.786882 7 Li s 73 0.781121 5 Li s - 69 -0.420059 5 Li s 127 0.416636 7 Li s - 129 0.402307 7 Li py 71 -0.387687 5 Li py - 33 0.358540 2 H s 101 -0.354483 6 Li pz - 99 0.350626 6 Li px 53 -0.347560 4 H s + 131 -0.797522 7 Li s 73 0.792806 5 Li s + 69 -0.422054 5 Li s 127 0.418647 7 Li s + 129 0.403970 7 Li py 71 -0.389251 5 Li py + 33 0.359444 2 H s 101 -0.354976 6 Li pz + 99 0.351168 6 Li px 53 -0.348350 4 H s - Vector 16 Occ=0.000000D+00 E=-8.718600D-02 - MO Center= 8.1D-02, 1.8D+00, 5.9D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.719024D-02 + MO Center= 8.4D-02, 1.8D+00, 6.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.425292 1 Li s 131 -1.217506 7 Li s - 73 -1.182956 5 Li s 150 -0.837010 8 H s - 127 0.674902 7 Li s 69 0.658298 5 Li s - 10 -0.592129 1 Li s 43 0.560845 3 H s - 102 -0.549265 6 Li s 16 0.521456 1 Li py + 14 2.424406 1 Li s 131 -1.236815 7 Li s + 73 -1.202197 5 Li s 150 -0.838813 8 H s + 127 0.677359 7 Li s 69 0.660635 5 Li s + 10 -0.597973 1 Li s 43 0.563016 3 H s + 16 0.521424 1 Li py 102 -0.510943 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.599624D-02 - MO Center= 3.1D-01, -9.4D-01, 3.3D-01, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.600164D-02 + MO Center= 3.2D-01, -9.5D-01, 3.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.388313 1 Li s 131 -3.091476 7 Li s - 73 -3.038580 5 Li s 102 -2.776664 6 Li s - 33 -1.041855 2 H s 53 -1.024384 4 H s - 98 1.013433 6 Li s 127 0.808195 7 Li s - 69 0.789253 5 Li s 15 0.744088 1 Li px + 14 8.554139 1 Li s 131 -3.067720 7 Li s + 73 -3.012267 5 Li s 102 -2.994484 6 Li s + 33 -1.036755 2 H s 53 -1.019388 4 H s + 98 1.024289 6 Li s 127 0.807749 7 Li s + 69 0.788914 5 Li s 15 0.766863 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.534931D-02 - MO Center= -1.3D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+01 + Vector 18 Occ=0.000000D+00 E=-7.533119D-02 + MO Center= -1.6D-01, -1.0D+00, -1.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.552470 6 Li s 14 -1.398110 1 Li s - 98 -1.129550 6 Li s 10 0.982548 1 Li s - 131 -0.893405 7 Li s 53 -0.883626 4 H s - 33 -0.874920 2 H s 73 -0.876558 5 Li s - 103 -0.656034 6 Li px 105 -0.647836 6 Li pz + 102 3.728724 6 Li s 14 -1.458544 1 Li s + 98 -1.121737 6 Li s 10 0.982239 1 Li s + 131 -0.954828 7 Li s 73 -0.938875 5 Li s + 53 -0.897008 4 H s 33 -0.888706 2 H s + 103 -0.681631 6 Li px 105 -0.672679 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.213140D-02 - MO Center= 4.5D-01, -5.0D-01, 4.6D-01, r^2= 4.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.206578D-02 + MO Center= 4.5D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.309396 4 H s 33 1.295254 2 H s - 73 -0.862079 5 Li s 131 0.838725 7 Li s - 103 0.812908 6 Li px 105 -0.814715 6 Li pz - 127 -0.768053 7 Li s 69 0.758073 5 Li s - 101 -0.642747 6 Li pz 99 0.622888 6 Li px + 53 -1.316223 4 H s 33 1.302212 2 H s + 73 -0.920548 5 Li s 131 0.897413 7 Li s + 103 0.812177 6 Li px 105 -0.812821 6 Li pz + 127 -0.772274 7 Li s 69 0.762236 5 Li s + 101 -0.647960 6 Li pz 99 0.628088 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.029432D-02 - MO Center= -1.3D+00, 6.2D-01, -1.3D+00, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.023493D-02 + MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.444290 6 Li s 14 -3.605991 1 Li s - 73 -2.118044 5 Li s 131 -2.122731 7 Li s - 150 1.265094 8 H s 43 -1.199911 3 H s - 104 1.122941 6 Li py 103 -0.807633 6 Li px - 105 -0.794989 6 Li pz 98 0.720490 6 Li s + 102 6.318487 6 Li s 14 -3.410021 1 Li s + 73 -2.158202 5 Li s 131 -2.164421 7 Li s + 150 1.271452 8 H s 43 -1.208649 3 H s + 104 1.101618 6 Li py 103 -0.784333 6 Li px + 105 -0.772332 6 Li pz 98 0.739123 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.691887D-02 - MO Center= -4.0D-01, -2.0D+00, -3.7D-01, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.685983D-02 + MO Center= -4.1D-01, -1.9D+00, -3.8D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.733337 6 Li s 104 1.396855 6 Li py - 73 -1.331415 5 Li s 131 -1.198284 7 Li s - 10 -1.080945 1 Li s 16 -0.905193 1 Li py - 76 -0.743455 5 Li pz 132 -0.723067 7 Li px - 100 0.599449 6 Li py 70 -0.537681 5 Li px + 102 3.942099 6 Li s 73 -1.484809 5 Li s + 104 1.417973 6 Li py 131 -1.339516 7 Li s + 10 -1.097429 1 Li s 16 -0.872473 1 Li py + 76 -0.763100 5 Li pz 132 -0.740882 7 Li px + 100 0.605662 6 Li py 70 -0.545328 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.598935D-02 - MO Center= -4.4D-01, 2.3D+00, -4.2D-01, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.588889D-02 + MO Center= -4.8D-01, 2.3D+00, -4.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.815372 5 Li s 131 -1.703898 7 Li s - 69 -1.046429 5 Li s 127 1.042325 7 Li s - 17 -0.718361 1 Li pz 15 0.695472 1 Li px - 133 -0.630673 7 Li py 75 0.603692 5 Li py - 132 -0.588712 7 Li px 76 0.584030 5 Li pz + 73 2.032834 5 Li s 131 -1.943333 7 Li s + 69 -1.072498 5 Li s 127 1.067530 7 Li s + 17 -0.663999 1 Li pz 15 0.644237 1 Li px + 132 -0.611605 7 Li px 76 0.605215 5 Li pz + 133 -0.591032 7 Li py 75 0.566689 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.308716D-02 - MO Center= 1.4D+00, 1.9D-01, 1.4D+00, r^2= 4.7D+01 + Vector 23 Occ=0.000000D+00 E=-6.291091D-02 + MO Center= 1.4D+00, 1.8D-01, 1.4D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.388132 1 Li s 73 -7.849307 5 Li s - 131 -7.796890 7 Li s 10 3.202143 1 Li s - 134 1.665611 7 Li pz 74 1.509815 5 Li px - 17 1.462151 1 Li pz 16 1.443707 1 Li py - 76 -1.441619 5 Li pz 15 1.406594 1 Li px + 14 15.703158 1 Li s 73 -7.722778 5 Li s + 131 -7.640429 7 Li s 10 3.232754 1 Li s + 134 1.618736 7 Li pz 74 1.448108 5 Li px + 76 -1.443622 5 Li pz 16 1.391244 1 Li py + 17 1.394242 1 Li pz 15 1.319483 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.257076D-02 - MO Center= -4.3D-01, 5.6D-01, -4.7D-01, r^2= 4.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.247644D-02 + MO Center= -4.0D-01, 5.4D-01, -4.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.679301 6 Li pz 103 1.546298 6 Li px - 131 1.409738 7 Li s 132 1.401425 7 Li px - 74 -1.233762 5 Li px 76 -1.223224 5 Li pz - 15 -1.067484 1 Li px 134 1.034413 7 Li pz - 127 0.971956 7 Li s 17 0.930003 1 Li pz + 105 -1.672058 6 Li pz 103 1.528519 6 Li px + 131 1.518974 7 Li s 132 1.414321 7 Li px + 74 -1.214561 5 Li px 76 -1.213393 5 Li pz + 15 -1.069646 1 Li px 134 0.993251 7 Li pz + 127 0.981149 7 Li s 14 -0.968807 1 Li s - Vector 25 Occ=0.000000D+00 E=-5.850498D-02 - MO Center= -4.5D-01, -6.3D-01, -4.6D-01, r^2= 6.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.831394D-02 + MO Center= -5.1D-01, -6.3D-01, -5.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.382755 6 Li s 98 2.148869 6 Li s - 10 1.667425 1 Li s 131 -1.623106 7 Li s - 73 -1.613494 5 Li s 104 1.319768 6 Li py - 69 -1.289629 5 Li s 127 -1.279984 7 Li s - 76 -1.141435 5 Li pz 132 -1.136465 7 Li px + 102 2.614111 6 Li s 98 2.170391 6 Li s + 10 1.743571 1 Li s 73 -1.348870 5 Li s + 131 -1.355117 7 Li s 69 -1.308348 5 Li s + 127 -1.298988 7 Li s 104 1.253796 6 Li py + 76 -1.094737 5 Li pz 33 -1.086961 2 H s - Vector 26 Occ=0.000000D+00 E=-5.676277D-02 - MO Center= -9.2D-01, -2.3D+00, -1.0D+00, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.661294D-02 + MO Center= -9.2D-01, -2.3D+00, -1.1D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.597851 1 Li px 17 -2.580611 1 Li pz - 105 1.552245 6 Li pz 103 -1.425224 6 Li px - 131 0.997599 7 Li s 76 0.916931 5 Li pz - 132 -0.819397 7 Li px 72 0.624435 5 Li pz - 128 -0.607412 7 Li px 73 -0.599172 5 Li s + 15 2.669940 1 Li px 17 -2.617085 1 Li pz + 105 1.533464 6 Li pz 131 1.423730 7 Li s + 103 -1.361776 6 Li px 73 -0.884057 5 Li s + 76 0.864512 5 Li pz 132 -0.738411 7 Li px + 72 0.619441 5 Li pz 128 -0.596034 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.608697D-02 - MO Center= 1.4D-02, -2.9D-01, 9.5D-02, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.613756D-02 + MO Center= -1.8D-02, -2.8D-01, 9.8D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.557253 6 Li s 73 -5.768951 5 Li s - 131 -5.760419 7 Li s 14 -3.100400 1 Li s - 150 2.370067 8 H s 43 -2.302591 3 H s - 103 -2.070610 6 Li px 105 -1.941832 6 Li pz - 17 -1.647641 1 Li pz 16 1.587632 1 Li py + 102 14.310615 6 Li s 73 -5.802708 5 Li s + 131 -5.743713 7 Li s 14 -2.830663 1 Li s + 150 2.324881 8 H s 43 -2.268683 3 H s + 103 -2.038506 6 Li px 105 -1.875925 6 Li pz + 17 -1.643387 1 Li pz 16 1.606108 1 Li py - Vector 28 Occ=0.000000D+00 E=-5.193948D-02 - MO Center= -4.9D-01, -1.2D+00, -5.0D-01, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.173284D-02 + MO Center= -4.6D-01, -1.2D+00, -4.7D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.936080 6 Li s 73 -6.215381 5 Li s - 131 -6.197041 7 Li s 103 -2.614334 6 Li px - 105 -2.551174 6 Li pz 16 2.325275 1 Li py - 104 2.040200 6 Li py 14 -1.863872 1 Li s - 15 -1.659479 1 Li px 17 -1.646566 1 Li pz + 102 14.289581 6 Li s 73 -5.972917 5 Li s + 131 -5.955366 7 Li s 103 -2.506705 6 Li px + 105 -2.445010 6 Li pz 16 2.274055 1 Li py + 104 1.989015 6 Li py 14 -1.713219 1 Li s + 15 -1.611278 1 Li px 17 -1.599315 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.805970D-02 - MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.785815D-02 + MO Center= -1.8D+00, -1.5D+00, -1.7D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.334802 1 Li s 73 -7.731567 5 Li s - 131 -7.686306 7 Li s 102 5.706634 6 Li s - 16 2.552821 1 Li py 15 2.329104 1 Li px - 17 2.281732 1 Li pz 76 -1.873269 5 Li pz - 132 -1.870678 7 Li px 104 1.415117 6 Li py + 14 10.574074 1 Li s 73 -7.783449 5 Li s + 131 -7.755953 7 Li s 102 5.596518 6 Li s + 16 2.612439 1 Li py 15 2.328013 1 Li px + 17 2.282444 1 Li pz 76 -1.847107 5 Li pz + 132 -1.849798 7 Li px 104 1.381825 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.663496D-02 - MO Center= 5.3D-03, -1.2D+00, -2.5D-02, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.620864D-02 + MO Center= 2.9D-02, -1.2D+00, 5.7D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.346316 5 Li s 131 -3.355803 7 Li s - 134 1.541728 7 Li pz 74 -1.524080 5 Li px - 76 1.233102 5 Li pz 132 -1.193646 7 Li px - 133 -0.931713 7 Li py 75 0.909618 5 Li py - 127 0.478741 7 Li s 69 -0.475884 5 Li s + 73 2.741497 5 Li s 131 -2.739299 7 Li s + 134 1.410006 7 Li pz 74 -1.391741 5 Li px + 76 1.156460 5 Li pz 132 -1.115032 7 Li px + 133 -1.014683 7 Li py 75 0.995808 5 Li py + 127 0.489855 7 Li s 69 -0.487075 5 Li s - Vector 31 Occ=0.000000D+00 E=-4.099161D-02 - MO Center= 1.6D-01, -2.7D-01, 2.0D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-4.049676D-02 + MO Center= 1.6D-01, -2.4D-01, 2.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.847243 1 Li s 131 -19.732302 7 Li s - 102 19.319829 6 Li s 73 -18.781645 5 Li s - 133 3.543731 7 Li py 75 3.412003 5 Li py - 134 3.142702 7 Li pz 16 2.969566 1 Li py - 74 2.918071 5 Li px 132 -2.785984 7 Li px + 14 19.908759 1 Li s 131 -19.789823 7 Li s + 102 18.956490 6 Li s 73 -18.429299 5 Li s + 133 3.563744 7 Li py 75 3.363312 5 Li py + 134 3.142807 7 Li pz 16 2.909873 1 Li py + 74 2.852916 5 Li px 132 -2.780877 7 Li px - Vector 32 Occ=0.000000D+00 E=-4.024658D-02 - MO Center= -2.2D-01, -1.5D+00, -2.9D-01, r^2= 6.2D+01 + Vector 32 Occ=0.000000D+00 E=-3.999418D-02 + MO Center= -2.1D-01, -1.5D+00, -2.9D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.415075 5 Li s 131 -20.450197 7 Li s - 15 -5.949178 1 Li px 17 5.942861 1 Li pz - 75 -3.602000 5 Li py 74 -3.509181 5 Li px - 133 3.403155 7 Li py 134 3.379055 7 Li pz - 69 2.878569 5 Li s 127 -2.884876 7 Li s + 73 21.062984 5 Li s 131 -19.707213 7 Li s + 15 -5.802686 1 Li px 17 5.770151 1 Li pz + 75 -3.523624 5 Li py 74 -3.445883 5 Li px + 133 3.253738 7 Li py 134 3.251547 7 Li pz + 69 2.966487 5 Li s 127 -2.966689 7 Li s - Vector 33 Occ=0.000000D+00 E=-3.326632D-02 - MO Center= -4.1D-01, -7.5D-01, -3.6D-01, r^2= 9.2D+01 + Vector 33 Occ=0.000000D+00 E=-3.262281D-02 + MO Center= -4.9D-01, -7.3D-01, -4.4D-01, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.927401 1 Li s 102 -30.517207 6 Li s - 16 5.555929 1 Li py 131 -4.949355 7 Li s - 73 -4.732170 5 Li s 17 4.309055 1 Li pz - 15 4.216081 1 Li px 103 4.077140 6 Li px - 105 3.908651 6 Li pz 104 -3.680765 6 Li py + 14 38.908346 1 Li s 102 -28.240999 6 Li s + 16 5.557157 1 Li py 131 -5.017476 7 Li s + 73 -4.916191 5 Li s 17 3.949572 1 Li pz + 15 3.888765 1 Li px 103 3.615012 6 Li px + 104 -3.632360 6 Li py 105 3.469520 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.223968D-02 - MO Center= 1.3D+00, -9.2D-01, 1.3D+00, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.171606D-02 + MO Center= 1.3D+00, -9.6D-01, 1.2D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.768744 5 Li s 131 -6.435753 7 Li s - 74 -4.024975 5 Li px 134 3.908614 7 Li pz - 15 -3.314176 1 Li px 105 -3.294002 6 Li pz - 17 3.248939 1 Li pz 103 3.173758 6 Li px - 101 1.479376 6 Li pz 99 -1.462966 6 Li px + 73 5.465275 5 Li s 131 -5.162538 7 Li s + 74 -3.859229 5 Li px 134 3.764582 7 Li pz + 105 -3.476149 6 Li pz 103 3.392407 6 Li px + 15 -3.080256 1 Li px 17 3.050125 1 Li pz + 101 1.456491 6 Li pz 99 -1.445761 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.900305D-02 - MO Center= 2.2D+00, -1.1D+00, 2.2D+00, r^2= 6.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.841924D-02 + MO Center= 1.9D+00, -9.8D-01, 1.9D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.640535 1 Li s 102 -25.219169 6 Li s - 105 5.931242 6 Li pz 103 5.662806 6 Li px - 17 5.298060 1 Li pz 15 5.144916 1 Li px - 10 -3.064805 1 Li s 98 2.503479 6 Li s - 16 -1.516478 1 Li py 99 -1.413365 6 Li px + 14 26.008753 1 Li s 102 -24.229886 6 Li s + 105 5.687803 6 Li pz 103 5.471709 6 Li px + 17 5.338521 1 Li pz 15 5.211241 1 Li px + 10 -3.458404 1 Li s 98 2.628845 6 Li s + 131 -1.565234 7 Li s 99 -1.482698 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.781813D-02 - MO Center= -7.9D-01, 1.7D+00, -8.5D-01, r^2= 9.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.711119D-02 + MO Center= -8.0D-01, 1.7D+00, -8.5D-01, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.836816 5 Li s 131 -27.895718 7 Li s - 76 6.008578 5 Li pz 132 -5.944449 7 Li px - 103 -4.824183 6 Li px 75 -4.487567 5 Li py - 105 4.492253 6 Li pz 133 4.441270 7 Li py - 15 -3.619313 1 Li px 134 3.570286 7 Li pz + 73 28.047103 5 Li s 131 -28.068477 7 Li s + 76 6.065444 5 Li pz 132 -5.997877 7 Li px + 103 -4.660460 6 Li px 75 -4.432418 5 Li py + 105 4.402168 6 Li pz 133 4.384124 7 Li py + 134 3.724393 7 Li pz 15 -3.593837 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.487612D-02 - MO Center= -9.9D-01, -8.7D-01, -9.1D-01, r^2= 6.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.454561D-02 + MO Center= -6.9D-01, -8.6D-01, -5.9D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.136868 1 Li s 73 -11.140308 5 Li s - 131 -10.831785 7 Li s 102 9.479893 6 Li s - 127 -4.194631 7 Li s 69 -4.044469 5 Li s - 104 2.687809 6 Li py 15 2.561123 1 Li px - 17 2.390633 1 Li pz 33 2.126732 2 H s + 14 11.964761 1 Li s 73 -11.185904 5 Li s + 131 -10.754197 7 Li s 102 10.578874 6 Li s + 127 -4.281864 7 Li s 69 -4.124547 5 Li s + 104 2.665606 6 Li py 15 2.352510 1 Li px + 17 2.156111 1 Li pz 33 2.126321 2 H s - Vector 38 Occ=0.000000D+00 E=-2.296075D-02 - MO Center= -1.2D-01, 4.3D-01, -1.5D-01, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-2.267775D-02 + MO Center= -9.4D-02, 5.4D-01, -1.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.807601 7 Li s 73 7.573839 5 Li s - 15 -4.858128 1 Li px 17 4.605272 1 Li pz - 69 -3.908262 5 Li s 127 3.841211 7 Li s - 75 -2.566770 5 Li py 133 2.578216 7 Li py - 13 -2.398876 1 Li pz 11 2.193610 1 Li px + 131 -9.246246 7 Li s 73 9.066248 5 Li s + 15 -5.159563 1 Li px 17 4.849486 1 Li pz + 69 -3.914508 5 Li s 127 3.817049 7 Li s + 75 -2.800687 5 Li py 133 2.805778 7 Li py + 13 -2.334035 1 Li pz 11 2.132470 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.214267D-02 - MO Center= 3.1D-01, -9.2D-01, 2.6D-01, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.196144D-02 + MO Center= 3.2D-01, -1.1D+00, 2.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.169667 1 Li s 102 -45.429367 6 Li s - 10 8.035990 1 Li s 17 8.019466 1 Li pz - 15 7.828065 1 Li px 103 7.204298 6 Li px - 105 7.086590 6 Li pz 98 -6.920893 6 Li s - 131 -6.794662 7 Li s 73 -6.229314 5 Li s + 14 60.224040 1 Li s 102 -46.781195 6 Li s + 17 8.330412 1 Li pz 15 8.110522 1 Li px + 10 7.591732 1 Li s 103 7.450958 6 Li px + 105 7.339938 6 Li pz 131 -7.196603 7 Li s + 98 -7.120907 6 Li s 73 -6.513793 5 Li s - Vector 40 Occ=0.000000D+00 E=-2.098371D-02 - MO Center= 9.4D-02, -1.7D+00, 1.2D-01, r^2= 6.6D+01 + Vector 40 Occ=0.000000D+00 E=-2.056024D-02 + MO Center= 1.3D-01, -1.7D+00, 1.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.534863 1 Li s 73 -11.867217 5 Li s - 131 -11.800829 7 Li s 102 10.252365 6 Li s - 10 -5.782504 1 Li s 98 -4.675504 6 Li s - 16 3.149153 1 Li py 33 2.902635 2 H s - 53 2.893635 4 H s 104 2.604316 6 Li py + 102 13.712146 6 Li s 73 -11.811204 5 Li s + 131 -11.765132 7 Li s 14 9.992245 1 Li s + 10 -6.069538 1 Li s 98 -4.281009 6 Li s + 16 3.018356 1 Li py 33 2.899021 2 H s + 53 2.895628 4 H s 104 2.729430 6 Li py - Vector 41 Occ=0.000000D+00 E=-1.050959D-02 - MO Center= -2.9D-01, -4.3D-01, -2.6D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.042772D-02 + MO Center= -2.8D-01, -4.1D-01, -2.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.577771 6 Li s 14 12.404336 1 Li s - 98 -4.639308 6 Li s 15 2.317269 1 Li px - 43 -2.317193 3 H s 17 2.256227 1 Li pz - 127 2.209039 7 Li s 69 2.193568 5 Li s - 72 1.943027 5 Li pz 128 1.937905 7 Li px + 102 13.689965 6 Li s 14 -12.440958 1 Li s + 98 4.661318 6 Li s 43 2.324672 3 H s + 15 -2.308968 1 Li px 17 -2.250218 1 Li pz + 127 -2.252386 7 Li s 69 -2.238009 5 Li s + 72 -1.958230 5 Li pz 128 -1.951940 7 Li px - Vector 42 Occ=0.000000D+00 E=-2.977613D-03 - MO Center= 6.7D-02, 1.8D+00, 8.2D-02, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E=-2.886130D-03 + MO Center= 9.0D-02, 1.7D+00, 1.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.710100 1 Li s 73 -13.813399 5 Li s - 131 -13.774684 7 Li s 102 10.961381 6 Li s - 10 5.066939 1 Li s 69 -3.730440 5 Li s - 127 -3.713541 7 Li s 16 2.855336 1 Li py - 43 2.423744 3 H s 76 -2.366817 5 Li pz + 14 17.086300 1 Li s 73 -13.735573 5 Li s + 131 -13.706462 7 Li s 102 10.443120 6 Li s + 10 5.150379 1 Li s 69 -3.730635 5 Li s + 127 -3.714170 7 Li s 16 2.878466 1 Li py + 43 2.363781 3 H s 76 -2.335444 5 Li pz - Vector 43 Occ=0.000000D+00 E= 1.434628D-03 - MO Center= -6.4D-02, -1.4D+00, -7.1D-02, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.543827D-03 + MO Center= -5.4D-02, -1.4D+00, -5.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.573194 5 Li s 131 -8.504306 7 Li s - 17 3.563305 1 Li pz 15 -3.524172 1 Li px - 33 -2.002700 2 H s 53 2.000843 4 H s - 99 -1.595410 6 Li px 101 1.577414 6 Li pz - 75 -1.415506 5 Li py 133 1.389900 7 Li py + 73 8.494868 5 Li s 131 -8.406342 7 Li s + 17 3.542945 1 Li pz 15 -3.506604 1 Li px + 33 -2.006597 2 H s 53 2.002978 4 H s + 99 -1.595343 6 Li px 101 1.577238 6 Li pz + 75 -1.401150 5 Li py 133 1.372970 7 Li py - Vector 44 Occ=0.000000D+00 E= 6.173029D-03 - MO Center= -3.8D-01, 1.6D-01, -3.7D-01, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 6.333055D-03 + MO Center= -3.8D-01, 1.9D-01, -3.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.694473 1 Li s 73 -9.451162 5 Li s - 131 -9.390197 7 Li s 10 -2.391492 1 Li s - 15 2.191687 1 Li px 17 2.185292 1 Li pz - 75 2.169442 5 Li py 133 2.160623 7 Li py - 76 -1.760159 5 Li pz 132 -1.714713 7 Li px + 14 18.137382 1 Li s 73 -9.761130 5 Li s + 131 -9.689929 7 Li s 10 -2.382873 1 Li s + 15 2.230085 1 Li px 17 2.222564 1 Li pz + 75 2.214698 5 Li py 133 2.203492 7 Li py + 76 -1.813732 5 Li pz 132 -1.766251 7 Li px - Vector 45 Occ=0.000000D+00 E= 8.527721D-03 + Vector 45 Occ=0.000000D+00 E= 8.541204D-03 MO Center= -4.7D-01, -1.4D+00, -4.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.287540 5 Li s 131 -7.268302 7 Li s - 33 -5.272947 2 H s 53 5.201175 4 H s - 103 -1.469682 6 Li px 105 1.435044 6 Li pz - 13 1.404407 1 Li pz 11 -1.337635 1 Li px - 75 -1.045963 5 Li py 133 1.050937 7 Li py + 73 7.284955 5 Li s 131 -7.281129 7 Li s + 33 -5.278932 2 H s 53 5.205849 4 H s + 103 -1.472173 6 Li px 105 1.436265 6 Li pz + 13 1.404397 1 Li pz 11 -1.339703 1 Li px + 133 1.051007 7 Li py 75 -1.042669 5 Li py - Vector 46 Occ=0.000000D+00 E= 1.524281D-02 - MO Center= -6.2D-02, -6.3D-01, -5.4D-02, r^2= 3.7D+01 + Vector 46 Occ=0.000000D+00 E= 1.534821D-02 + MO Center= -4.8D-02, -6.2D-01, -4.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.368295 6 Li s 10 -8.624878 1 Li s - 14 -7.830903 1 Li s 127 3.344158 7 Li s - 69 3.163987 5 Li s 11 -2.975493 1 Li px - 13 -2.922696 1 Li pz 131 -2.676069 7 Li s - 12 -2.442714 1 Li py 73 -2.273333 5 Li s + 102 12.355964 6 Li s 10 -8.651953 1 Li s + 14 -7.917200 1 Li s 127 3.337296 7 Li s + 69 3.153282 5 Li s 11 -2.975013 1 Li px + 13 -2.923151 1 Li pz 131 -2.626279 7 Li s + 12 -2.447970 1 Li py 73 -2.219043 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.587853D-02 - MO Center= -3.0D-01, 3.6D-01, -3.5D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.602020D-02 + MO Center= -3.0D-01, 3.5D-01, -3.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.677928 5 Li s 127 -2.604365 7 Li s - 73 -2.231598 5 Li s 131 2.106719 7 Li s - 72 1.325670 5 Li pz 128 -1.269193 7 Li px - 33 1.115792 2 H s 130 1.065000 7 Li pz - 70 -1.048507 5 Li px 53 -1.014453 4 H s + 69 2.686390 5 Li s 127 -2.607512 7 Li s + 73 -2.222091 5 Li s 131 2.094041 7 Li s + 72 1.334639 5 Li pz 128 -1.277047 7 Li px + 33 1.094178 2 H s 130 1.070775 7 Li pz + 70 -1.054024 5 Li px 53 -0.992656 4 H s - Vector 48 Occ=0.000000D+00 E= 2.185390D-02 - MO Center= -3.0D-01, -5.6D-01, -2.8D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.197228D-02 + MO Center= -3.1D-01, -5.6D-01, -2.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.386400 1 Li s 73 -9.537738 5 Li s - 131 -9.284924 7 Li s 102 7.146762 6 Li s - 98 -6.877518 6 Li s 127 -4.423920 7 Li s - 69 -4.369079 5 Li s 53 3.706510 4 H s - 33 3.652984 2 H s 16 3.085767 1 Li py + 14 14.396069 1 Li s 73 -9.555716 5 Li s + 131 -9.297267 7 Li s 102 7.168628 6 Li s + 98 -6.756201 6 Li s 127 -4.496258 7 Li s + 69 -4.440849 5 Li s 53 3.703007 4 H s + 33 3.649977 2 H s 16 3.096443 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.874454D-02 - MO Center= -1.4D-01, -8.3D-01, -4.6D-02, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.880935D-02 + MO Center= -1.2D-01, -8.1D-01, -3.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.372337 6 Li s 98 13.266393 6 Li s - 131 8.523075 7 Li s 73 7.679793 5 Li s - 43 3.854268 3 H s 10 -3.484893 1 Li s - 150 -3.207206 8 H s 33 -3.120551 2 H s - 127 -3.043439 7 Li s 53 -2.983554 4 H s + 102 -14.464600 6 Li s 98 13.341567 6 Li s + 131 8.558401 7 Li s 73 7.743139 5 Li s + 43 3.911501 3 H s 10 -3.525381 1 Li s + 150 -3.249865 8 H s 33 -3.130954 2 H s + 53 -2.997308 4 H s 127 -3.012251 7 Li s - Vector 50 Occ=0.000000D+00 E= 3.059296D-02 + Vector 50 Occ=0.000000D+00 E= 3.068801D-02 MO Center= 8.9D-01, -1.2D+00, 7.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.596525 5 Li s 131 -13.442933 7 Li s - 69 -3.584144 5 Li s 105 3.460092 6 Li pz - 127 3.325733 7 Li s 103 -3.281567 6 Li px - 75 -2.441663 5 Li py 76 2.406870 5 Li pz - 133 2.389330 7 Li py 132 -2.367777 7 Li px + 73 13.674961 5 Li s 131 -13.546203 7 Li s + 69 -3.581744 5 Li s 105 3.486027 6 Li pz + 127 3.330358 7 Li s 103 -3.310985 6 Li px + 75 -2.460074 5 Li py 76 2.418482 5 Li pz + 133 2.411354 7 Li py 132 -2.382895 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.608162D-02 - MO Center= -6.1D-01, -5.4D-01, -5.6D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.600891D-02 + MO Center= -5.9D-01, -5.3D-01, -5.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.262519 1 Li s 131 -8.424080 7 Li s - 10 -8.245756 1 Li s 73 -8.021946 5 Li s - 53 5.393195 4 H s 33 5.357578 2 H s - 102 -5.276611 6 Li s 98 2.657927 6 Li s - 43 2.574434 3 H s 16 2.464889 1 Li py + 14 22.280025 1 Li s 131 -8.651200 7 Li s + 73 -8.267858 5 Li s 10 -8.155855 1 Li s + 53 5.373299 4 H s 33 5.337309 2 H s + 102 -4.819976 6 Li s 43 2.662539 3 H s + 16 2.459903 1 Li py 98 2.445830 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.779118D-02 + Vector 52 Occ=0.000000D+00 E= 3.789122D-02 MO Center= -6.1D-01, 3.6D-01, -7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.932220 5 Li s 131 -16.849008 7 Li s - 17 4.074361 1 Li pz 15 -4.037645 1 Li px - 74 -3.303417 5 Li px 134 3.301892 7 Li pz - 53 -2.320971 4 H s 75 -2.247672 5 Li py - 133 2.207903 7 Li py 127 2.195480 7 Li s + 73 17.039621 5 Li s 131 -16.958471 7 Li s + 17 4.092776 1 Li pz 15 -4.057471 1 Li px + 74 -3.327269 5 Li px 134 3.324683 7 Li pz + 53 -2.325127 4 H s 75 -2.262073 5 Li py + 133 2.222485 7 Li py 127 2.195672 7 Li s - Vector 53 Occ=0.000000D+00 E= 3.912809D-02 - MO Center= 2.8D-01, -3.9D-01, 3.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.913109D-02 + MO Center= 2.8D-01, -3.5D-01, 3.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.514377 1 Li s 73 -5.607638 5 Li s - 131 -4.903538 7 Li s 69 3.089375 5 Li s - 127 3.018348 7 Li s 98 -2.623200 6 Li s - 104 2.118002 6 Li py 100 -2.087881 6 Li py - 150 -2.095070 8 H s 33 -1.935235 2 H s + 14 8.469935 1 Li s 73 -5.459413 5 Li s + 131 -4.709640 7 Li s 69 3.151004 5 Li s + 127 3.075134 7 Li s 98 -2.818758 6 Li s + 104 2.152368 6 Li py 100 -2.122948 6 Li py + 33 -2.087857 2 H s 150 -2.068096 8 H s - Vector 54 Occ=0.000000D+00 E= 5.198775D-02 - MO Center= -6.7D-01, -5.3D-01, -7.2D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 5.190003D-02 + MO Center= -6.3D-01, -5.6D-01, -6.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.912428 1 Li s 102 -23.761835 6 Li s - 98 4.754307 6 Li s 17 4.555580 1 Li pz - 15 4.515718 1 Li px 105 4.049419 6 Li pz - 103 3.998766 6 Li px 150 2.892265 8 H s - 43 -2.777129 3 H s 69 -2.444796 5 Li s + 14 28.331615 1 Li s 102 -24.640558 6 Li s + 98 4.928919 6 Li s 17 4.700880 1 Li pz + 15 4.669023 1 Li px 105 4.182933 6 Li pz + 103 4.142680 6 Li px 150 2.893980 8 H s + 10 -2.873479 1 Li s 43 -2.846103 3 H s - Vector 55 Occ=0.000000D+00 E= 5.395856D-02 - MO Center= -7.2D-01, -3.0D-01, -7.6D-01, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.399696D-02 + MO Center= -7.6D-01, -3.1D-01, -8.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.437804 1 Li s 10 -12.245183 1 Li s - 69 7.258034 5 Li s 127 6.758766 7 Li s - 73 -5.908333 5 Li s 53 -4.496014 4 H s - 102 -4.179631 6 Li s 131 -4.170609 7 Li s - 33 -3.745465 2 H s 12 -3.239880 1 Li py + 14 13.510828 1 Li s 10 -12.212753 1 Li s + 69 7.367323 5 Li s 127 6.900739 7 Li s + 73 -5.923552 5 Li s 53 -4.445559 4 H s + 131 -4.241250 7 Li s 33 -3.732866 2 H s + 12 -3.353827 1 Li py 102 -3.187246 6 Li s - Vector 56 Occ=0.000000D+00 E= 5.469110D-02 - MO Center= -2.7D-01, -3.6D-01, -1.1D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.483036D-02 + MO Center= -2.8D-01, -3.7D-01, -1.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.349753 7 Li s 73 10.583394 5 Li s - 33 -5.122064 2 H s 127 4.315860 7 Li s - 53 4.279486 4 H s 69 -2.937204 5 Li s - 132 -2.437210 7 Li px 76 2.399816 5 Li pz - 134 1.967184 7 Li pz 133 1.696707 7 Li py + 131 -11.448049 7 Li s 73 10.710898 5 Li s + 33 -5.083555 2 H s 53 4.281076 4 H s + 127 4.240865 7 Li s 69 -2.936295 5 Li s + 132 -2.470751 7 Li px 76 2.433475 5 Li pz + 134 1.973208 7 Li pz 74 -1.699905 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.037551D-02 - MO Center= -7.5D-01, -6.9D-01, -7.9D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.046147D-02 + MO Center= -7.4D-01, -6.7D-01, -7.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.499439 5 Li s 73 -4.476077 5 Li s - 127 -4.304544 7 Li s 131 4.266587 7 Li s - 13 2.555306 1 Li pz 11 -2.485823 1 Li px - 17 -2.389947 1 Li pz 15 2.354005 1 Li px - 53 -1.871799 4 H s 71 -1.746279 5 Li py + 73 -4.712658 5 Li s 69 4.554787 5 Li s + 131 4.500942 7 Li s 127 -4.361598 7 Li s + 13 2.543414 1 Li pz 11 -2.474732 1 Li px + 17 -2.430025 1 Li pz 15 2.395422 1 Li px + 53 -1.934925 4 H s 71 -1.761301 5 Li py - Vector 58 Occ=0.000000D+00 E= 6.688665D-02 - MO Center= 2.0D-01, -1.9D-01, 1.9D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.683100D-02 + MO Center= 1.9D-01, -2.4D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.963615 6 Li s 14 -8.622274 1 Li s - 73 -4.131625 5 Li s 53 -3.997329 4 H s - 131 -3.999567 7 Li s 33 -3.907171 2 H s - 43 3.842867 3 H s 98 3.520670 6 Li s - 150 -3.521326 8 H s 103 -2.503862 6 Li px + 102 16.900089 6 Li s 14 -8.485810 1 Li s + 73 -4.169246 5 Li s 53 -4.031245 4 H s + 131 -4.032600 7 Li s 33 -3.939282 2 H s + 43 3.774793 3 H s 98 3.565992 6 Li s + 150 -3.450718 8 H s 103 -2.489322 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.310823D-02 - MO Center= -5.4D-01, -7.9D-01, -5.4D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.316173D-02 + MO Center= -5.4D-01, -7.8D-01, -5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.570480 1 Li s 102 -14.559615 6 Li s - 33 -5.972816 2 H s 53 -5.993850 4 H s - 10 4.621151 1 Li s 103 2.361096 6 Li px - 105 2.313885 6 Li pz 11 2.263217 1 Li px - 13 2.195496 1 Li pz 15 1.539836 1 Li px + 14 14.712455 1 Li s 102 -14.782680 6 Li s + 33 -5.957226 2 H s 53 -5.978200 4 H s + 10 4.612137 1 Li s 103 2.397594 6 Li px + 105 2.350063 6 Li pz 11 2.261794 1 Li px + 13 2.194350 1 Li pz 15 1.559319 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.599156D-02 - MO Center= 2.3D-01, -6.9D-01, 2.1D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.608079D-02 + MO Center= 2.3D-01, -6.9D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.500417 1 Li s 98 -6.108778 6 Li s - 102 -5.869282 6 Li s 131 -4.436604 7 Li s - 73 -4.381503 5 Li s 53 3.188694 4 H s - 33 3.152169 2 H s 10 2.114853 1 Li s - 99 2.119385 6 Li px 15 2.100575 1 Li px + 14 15.501947 1 Li s 98 -6.109502 6 Li s + 102 -5.821801 6 Li s 131 -4.461551 7 Li s + 73 -4.406733 5 Li s 53 3.158271 4 H s + 33 3.121659 2 H s 10 2.156890 1 Li s + 99 2.120228 6 Li px 15 2.095911 1 Li px - Vector 61 Occ=0.000000D+00 E= 1.159236D-01 + Vector 61 Occ=0.000000D+00 E= 1.160348D-01 MO Center= -1.6D-01, -3.2D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.767732 6 Li s 14 -1.555800 1 Li s - 127 -0.865986 7 Li s 69 -0.851655 5 Li s - 143 0.810423 7 Li dxz 85 0.804389 5 Li dxz - 65 0.795644 5 Li s 123 0.795826 7 Li s - 32 -0.732207 2 H s 94 0.734398 6 Li s + 102 1.817444 6 Li s 14 -1.622754 1 Li s + 127 -0.881613 7 Li s 69 -0.867192 5 Li s + 143 0.812085 7 Li dxz 85 0.806136 5 Li dxz + 65 0.798365 5 Li s 123 0.798638 7 Li s + 32 -0.732438 2 H s 52 -0.729614 4 H s - Vector 62 Occ=0.000000D+00 E= 1.249521D-01 + Vector 62 Occ=0.000000D+00 E= 1.249543D-01 MO Center= -4.0D-01, -4.9D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.662510 1 Li s 43 1.245420 3 H s - 69 -1.138871 5 Li s 127 -1.140899 7 Li s - 150 -1.133507 8 H s 102 1.047745 6 Li s - 98 -0.870881 6 Li s 14 -0.815288 1 Li s - 33 0.713570 2 H s 11 0.681841 1 Li px + 10 2.671340 1 Li s 43 1.250471 3 H s + 69 -1.143689 5 Li s 127 -1.146008 7 Li s + 150 -1.135957 8 H s 102 1.072103 6 Li s + 98 -0.865736 6 Li s 14 -0.833663 1 Li s + 33 0.713785 2 H s 11 0.683400 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.266809D-01 - MO Center= -1.5D-01, 9.4D-02, -2.6D-01, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.267074D-01 + MO Center= -1.5D-01, 9.7D-02, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.562324 4 H s 32 0.530994 2 H s - 87 0.499608 5 Li dyz 142 -0.483351 7 Li dxy - 13 0.476223 1 Li pz 83 -0.463763 5 Li dxx - 146 0.439211 7 Li dzz 11 -0.423783 1 Li px - 84 0.421517 5 Li dxy 145 -0.379918 7 Li dyz + 52 -0.561429 4 H s 32 0.529966 2 H s + 87 0.499742 5 Li dyz 142 -0.484154 7 Li dxy + 13 0.475274 1 Li pz 83 -0.463484 5 Li dxx + 146 0.439276 7 Li dzz 11 -0.423536 1 Li px + 84 0.420991 5 Li dxy 145 -0.380059 7 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.426325D-01 + Vector 64 Occ=0.000000D+00 E= 1.426749D-01 MO Center= 1.5D-01, -5.7D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.908960 2 H s 53 -3.903862 4 H s - 73 -0.845234 5 Li s 131 0.844945 7 Li s - 116 0.679418 6 Li dyz 113 -0.668206 6 Li dxy - 13 -0.634965 1 Li pz 11 0.606079 1 Li px - 95 0.564368 6 Li px 97 -0.559126 6 Li pz + 33 3.913372 2 H s 53 -3.908130 4 H s + 73 -0.847878 5 Li s 131 0.847549 7 Li s + 116 0.679299 6 Li dyz 113 -0.668087 6 Li dxy + 13 -0.635906 1 Li pz 11 0.606989 1 Li px + 95 0.565533 6 Li px 97 -0.560326 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.665810D-01 - MO Center= -7.0D-02, -4.0D-01, -1.4D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.665292D-01 + MO Center= -6.9D-02, -4.0D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.864691 2 H s 53 -1.745189 4 H s - 84 -0.697756 5 Li dxy 145 0.697851 7 Li dyz - 73 -0.617242 5 Li s 87 -0.613431 5 Li dyz - 142 0.615090 7 Li dxy 144 -0.570789 7 Li dyy - 86 0.539710 5 Li dyy 131 0.528257 7 Li s + 33 1.854436 2 H s 53 -1.736970 4 H s + 84 -0.699522 5 Li dxy 145 0.699071 7 Li dyz + 87 -0.612563 5 Li dyz 142 0.614534 7 Li dxy + 73 -0.606224 5 Li s 144 -0.569064 7 Li dyy + 86 0.538376 5 Li dyy 116 -0.524338 6 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.728034D-01 - MO Center= 9.0D-02, -6.6D-01, 2.2D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.728664D-01 + MO Center= 9.0D-02, -6.6D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.698108 1 Li s 69 -2.482051 5 Li s - 127 -2.482863 7 Li s 53 2.388939 4 H s - 33 2.300427 2 H s 14 2.276973 1 Li s - 131 -1.830897 7 Li s 73 -1.765558 5 Li s - 102 1.490159 6 Li s 12 1.434594 1 Li py + 10 3.709613 1 Li s 69 -2.495869 5 Li s + 127 -2.496659 7 Li s 53 2.389304 4 H s + 14 2.300246 1 Li s 33 2.302930 2 H s + 131 -1.836289 7 Li s 73 -1.772022 5 Li s + 102 1.479974 6 Li s 12 1.438969 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.910460D-01 + Vector 67 Occ=0.000000D+00 E= 1.912624D-01 MO Center= -2.9D-01, 1.9D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.385079 5 Li s 131 -2.367956 7 Li s - 33 -1.698151 2 H s 53 1.694115 4 H s - 85 -0.911650 5 Li dxz 143 0.904820 7 Li dxz - 145 0.668329 7 Li dyz 84 -0.654589 5 Li dxy - 86 -0.633674 5 Li dyy 144 0.632381 7 Li dyy + 73 2.392513 5 Li s 131 -2.375831 7 Li s + 33 -1.682586 2 H s 53 1.678673 4 H s + 85 -0.907802 5 Li dxz 143 0.900954 7 Li dxz + 145 0.671081 7 Li dyz 84 -0.657140 5 Li dxy + 86 -0.635967 5 Li dyy 144 0.634564 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.997775D-01 - MO Center= -4.1D-02, -6.4D-01, -4.3D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.998099D-01 + MO Center= -4.1D-02, -6.3D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.599943 2 H s 53 -2.569790 4 H s - 127 1.010487 7 Li s 69 -0.988783 5 Li s - 145 0.763386 7 Li dyz 84 -0.756229 5 Li dxy - 101 -0.712356 6 Li pz 99 0.703544 6 Li px - 130 -0.703016 7 Li pz 70 0.685153 5 Li px + 33 2.610131 2 H s 53 -2.579447 4 H s + 127 1.014478 7 Li s 69 -0.992898 5 Li s + 145 0.760477 7 Li dyz 84 -0.753382 5 Li dxy + 101 -0.713226 6 Li pz 99 0.704458 6 Li px + 130 -0.707590 7 Li pz 70 0.689652 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.150294D-01 - MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.151291D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.985474 4 H s 33 3.944439 2 H s - 14 2.728625 1 Li s 69 -2.384520 5 Li s - 127 -2.375695 7 Li s 131 -1.642583 7 Li s - 73 -1.616043 5 Li s 114 1.509115 6 Li dxz - 98 -1.466729 6 Li s 94 -1.234198 6 Li s + 53 3.929473 4 H s 33 3.888043 2 H s + 14 2.754481 1 Li s 69 -2.415525 5 Li s + 127 -2.406345 7 Li s 131 -1.605236 7 Li s + 73 -1.577217 5 Li s 114 1.511863 6 Li dxz + 98 -1.406958 6 Li s 94 -1.199827 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.173205D-01 + Vector 70 Occ=0.000000D+00 E= 2.174645D-01 MO Center= -4.5D-01, -4.5D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.856437 1 Li s 102 -2.837655 6 Li s - 14 1.383799 1 Li s 94 1.049930 6 Li s - 32 -1.020711 2 H s 95 -1.011303 6 Li px - 52 -0.993998 4 H s 97 -0.989497 6 Li pz - 11 0.903752 1 Li px 33 -0.899539 2 H s + 102 -2.924915 6 Li s 10 2.860575 1 Li s + 14 1.307320 1 Li s 94 1.097208 6 Li s + 32 -1.045789 2 H s 33 -1.036847 2 H s + 95 -1.039146 6 Li px 52 -1.018993 4 H s + 53 -1.014186 4 H s 97 -1.017281 6 Li pz - Vector 71 Occ=0.000000D+00 E= 2.254945D-01 - MO Center= -7.1D-01, -1.3D+00, -6.7D-01, r^2= 1.0D+01 + Vector 71 Occ=0.000000D+00 E= 2.254950D-01 + MO Center= -7.4D-01, -1.3D+00, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.247123 2 H s 73 -1.556203 5 Li s - 98 -1.335298 6 Li s 29 -1.113214 1 Li dzz - 24 1.083577 1 Li dxx 32 0.911917 2 H s - 102 0.807875 6 Li s 69 0.793291 5 Li s - 53 -0.766462 4 H s 25 -0.672348 1 Li dxy + 33 2.119529 2 H s 73 -1.439853 5 Li s + 29 -1.127405 1 Li dzz 24 1.105277 1 Li dxx + 98 -1.057623 6 Li s 53 -0.939011 4 H s + 32 0.857881 2 H s 69 0.717521 5 Li s + 25 -0.660383 1 Li dxy 102 0.632927 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.257977D-01 - MO Center= 4.2D-01, -1.1D+00, 3.6D-01, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.258615D-01 + MO Center= 4.6D-01, -1.1D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.697293 6 Li s 53 -3.039805 4 H s - 102 -2.966471 6 Li s 131 2.638378 7 Li s - 33 -2.186350 2 H s 73 2.163716 5 Li s - 14 -2.025696 1 Li s 10 1.911227 1 Li s - 127 -1.445463 7 Li s 52 -1.300866 4 H s + 98 4.773893 6 Li s 53 -3.012893 4 H s + 102 -3.016437 6 Li s 131 2.638492 7 Li s + 33 -2.338034 2 H s 73 2.260565 5 Li s + 14 -2.077149 1 Li s 10 1.914200 1 Li s + 127 -1.415222 7 Li s 52 -1.277714 4 H s - Vector 73 Occ=0.000000D+00 E= 2.407887D-01 - MO Center= 3.4D-02, -6.2D-01, 2.0D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.408516D-01 + MO Center= 3.2D-02, -6.2D-01, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.580296 1 Li s 10 -4.084526 1 Li s - 33 3.427737 2 H s 53 3.405372 4 H s - 98 -2.675966 6 Li s 32 2.059221 2 H s - 52 2.020711 4 H s 73 -2.007039 5 Li s - 131 -1.948493 7 Li s 6 -1.462584 1 Li s + 14 4.618091 1 Li s 10 -4.079735 1 Li s + 33 3.428188 2 H s 53 3.405423 4 H s + 98 -2.657026 6 Li s 32 2.067243 2 H s + 52 2.028312 4 H s 73 -2.015627 5 Li s + 131 -1.955950 7 Li s 6 -1.469672 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.688007D-01 - MO Center= 4.5D-01, -6.4D-01, 3.4D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.689358D-01 + MO Center= 4.5D-01, -6.4D-01, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.976979 5 Li s 127 -2.902604 7 Li s - 131 2.323248 7 Li s 73 -2.222864 5 Li s - 53 -1.992197 4 H s 33 1.826135 2 H s - 52 -1.582824 4 H s 32 1.445293 2 H s - 87 -1.423042 5 Li dyz 142 1.352215 7 Li dxy + 69 2.983464 5 Li s 127 -2.909207 7 Li s + 131 2.349325 7 Li s 73 -2.250625 5 Li s + 53 -1.993394 4 H s 33 1.828909 2 H s + 52 -1.595336 4 H s 32 1.458668 2 H s + 87 -1.425907 5 Li dyz 142 1.355370 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.718304D-01 + Vector 75 Occ=0.000000D+00 E= 2.718993D-01 MO Center= -6.7D-01, -8.0D-01, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.208334 1 Li s 98 2.251882 6 Li s - 73 -1.764160 5 Li s 131 -1.667385 7 Li s - 10 -1.619582 1 Li s 27 1.095604 1 Li dyy - 84 0.761766 5 Li dxy 145 0.750227 7 Li dyz - 6 -0.741303 1 Li s 26 0.736889 1 Li dxz + 14 4.219377 1 Li s 98 2.246676 6 Li s + 73 -1.753641 5 Li s 131 -1.657060 7 Li s + 10 -1.596421 1 Li s 27 1.093015 1 Li dyy + 84 0.763231 5 Li dxy 145 0.751968 7 Li dyz + 6 -0.740222 1 Li s 26 0.739593 1 Li dxz - Vector 76 Occ=0.000000D+00 E= 2.780689D-01 - MO Center= -2.0D-03, -7.6D-01, 5.8D-02, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.781702D-01 + MO Center= 2.5D-03, -7.6D-01, 6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.921401 1 Li s 98 -3.399107 6 Li s - 32 -2.631711 2 H s 52 -2.531756 4 H s - 14 2.298642 1 Li s 33 -1.981576 2 H s - 53 -1.889017 4 H s 102 -1.845324 6 Li s - 11 1.331036 1 Li px 123 1.336677 7 Li s + 10 4.911352 1 Li s 98 -3.428610 6 Li s + 32 -2.641666 2 H s 52 -2.540751 4 H s + 14 2.293094 1 Li s 33 -1.972003 2 H s + 53 -1.879326 4 H s 102 -1.836720 6 Li s + 123 1.343142 7 Li s 11 1.329112 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.115445D-01 + Vector 77 Occ=0.000000D+00 E= 3.115987D-01 MO Center= -2.4D-01, -1.7D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.636788 1 Li s 14 -3.760177 1 Li s - 32 2.954357 2 H s 52 2.689745 4 H s - 98 -2.627834 6 Li s 94 -2.609109 6 Li s - 127 -2.605693 7 Li s 69 -2.467025 5 Li s - 102 2.152006 6 Li s 123 -2.080064 7 Li s + 10 4.672668 1 Li s 14 -3.847884 1 Li s + 32 2.959927 2 H s 52 2.686614 4 H s + 98 -2.644067 6 Li s 94 -2.618077 6 Li s + 127 -2.611230 7 Li s 69 -2.469752 5 Li s + 102 2.216033 6 Li s 123 -2.088961 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.193245D-01 - MO Center= 1.8D-01, -3.3D-01, 1.2D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.191441D-01 + MO Center= 1.8D-01, -3.2D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.279344 4 H s 32 5.101932 2 H s - 73 -4.600574 5 Li s 131 4.533055 7 Li s - 53 -3.302142 4 H s 33 3.259863 2 H s - 65 2.631725 5 Li s 123 -2.561073 7 Li s - 97 -2.357775 6 Li pz 67 -2.223586 5 Li py + 52 -5.278335 4 H s 32 5.095961 2 H s + 73 -4.632400 5 Li s 131 4.560851 7 Li s + 53 -3.287159 4 H s 33 3.244735 2 H s + 65 2.642383 5 Li s 123 -2.568131 7 Li s + 97 -2.350682 6 Li pz 67 -2.233303 5 Li py - Vector 79 Occ=0.000000D+00 E= 3.381793D-01 + Vector 79 Occ=0.000000D+00 E= 3.381421D-01 MO Center= 4.2D-01, -1.2D+00, 4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.038627 6 Li s 14 -10.565177 1 Li s - 94 -4.163887 6 Li s 98 -4.018617 6 Li s - 95 3.030543 6 Li px 97 2.866774 6 Li pz - 26 2.537185 1 Li dxz 7 2.503332 1 Li px - 114 -2.366490 6 Li dxz 9 2.256086 1 Li pz + 102 13.144575 6 Li s 14 -10.687265 1 Li s + 94 -4.153951 6 Li s 98 -4.009819 6 Li s + 95 3.034287 6 Li px 97 2.878632 6 Li pz + 26 2.545560 1 Li dxz 7 2.514259 1 Li px + 114 -2.369692 6 Li dxz 9 2.280001 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.394565D-01 - MO Center= -6.8D-01, -8.3D-01, -7.2D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.395269D-01 + MO Center= -6.8D-01, -8.2D-01, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.182575 5 Li s 69 -1.832799 5 Li s - 131 -1.782360 7 Li s 127 1.723169 7 Li s - 25 1.643388 1 Li dxy 28 -1.619744 1 Li dyz - 52 -1.526428 4 H s 32 1.419952 2 H s - 9 -1.371609 1 Li pz 102 -1.259998 6 Li s + 73 2.195822 5 Li s 69 -1.832727 5 Li s + 131 -1.810275 7 Li s 127 1.725792 7 Li s + 25 1.645386 1 Li dxy 28 -1.622574 1 Li dyz + 52 -1.532329 4 H s 32 1.439388 2 H s + 9 -1.364400 1 Li pz 102 -1.189331 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.481537D-01 - MO Center= 1.6D-02, 1.5D+00, 1.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.484448D-01 + MO Center= 2.0D-02, 1.5D+00, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.091110 6 Li s 131 -2.508513 7 Li s - 73 -2.420821 5 Li s 14 1.644442 1 Li s - 149 -1.383335 8 H s 42 -1.294308 3 H s - 32 1.286543 2 H s 52 1.191529 4 H s - 43 1.116869 3 H s 94 -0.906701 6 Li s + 102 3.191431 6 Li s 131 -2.553476 7 Li s + 73 -2.465474 5 Li s 14 1.632946 1 Li s + 149 -1.393399 8 H s 42 -1.303157 3 H s + 32 1.276682 2 H s 52 1.184445 4 H s + 43 1.128751 3 H s 94 -0.919494 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.645198D-01 - MO Center= -1.8D-01, -4.5D-01, 2.1D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.646633D-01 + MO Center= -2.3D-01, -4.1D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.011782 1 Li s 6 -2.216108 1 Li s - 98 2.007790 6 Li s 123 -1.944670 7 Li s - 102 -1.747123 6 Li s 26 -1.603072 1 Li dxz - 65 -1.581769 5 Li s 10 -1.453425 1 Li s - 114 1.331489 6 Li dxz 144 1.142608 7 Li dyy + 14 3.223908 1 Li s 6 -2.222357 1 Li s + 98 2.059941 6 Li s 123 -2.007915 7 Li s + 102 -1.984944 6 Li s 26 -1.609095 1 Li dxz + 65 -1.609840 5 Li s 10 -1.427605 1 Li s + 114 1.332573 6 Li dxz 144 1.172528 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.661424D-01 - MO Center= 2.5D-01, 5.9D-01, 5.4D-02, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.661387D-01 + MO Center= 2.8D-01, 5.8D-01, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.322279 7 Li s 73 5.222844 5 Li s - 65 -1.864973 5 Li s 123 1.732961 7 Li s - 52 -1.558892 4 H s 53 -1.529616 4 H s - 32 1.456963 2 H s 33 1.361208 2 H s - 86 1.322477 5 Li dyy 144 -1.219514 7 Li dyy + 131 -5.313647 7 Li s 73 5.211080 5 Li s + 65 -1.873871 5 Li s 123 1.683569 7 Li s + 52 -1.575654 4 H s 53 -1.538557 4 H s + 32 1.472971 2 H s 33 1.353185 2 H s + 86 1.332689 5 Li dyy 144 -1.199715 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.702916D-01 - MO Center= 4.6D-01, -2.2D-02, 2.9D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.703269D-01 + MO Center= 4.7D-01, -2.5D-02, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.651243 1 Li s 102 -6.598621 6 Li s - 65 -2.783662 5 Li s 69 -2.700642 5 Li s - 123 -2.626614 7 Li s 127 -2.629519 7 Li s - 10 2.285590 1 Li s 98 1.493567 6 Li s - 94 1.292205 6 Li s 83 1.252766 5 Li dxx + 14 6.614414 1 Li s 102 -6.457844 6 Li s + 65 -2.755636 5 Li s 69 -2.707349 5 Li s + 127 -2.638688 7 Li s 123 -2.603410 7 Li s + 10 2.350138 1 Li s 98 1.433529 6 Li s + 94 1.273925 6 Li s 83 1.247205 5 Li dxx - Vector 85 Occ=0.000000D+00 E= 3.767418D-01 + Vector 85 Occ=0.000000D+00 E= 3.764697D-01 MO Center= 1.3D-01, 1.3D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.702931 6 Li s 131 -3.427517 7 Li s - 73 -3.286442 5 Li s 69 -1.536667 5 Li s - 127 -1.506204 7 Li s 32 -1.440314 2 H s - 43 1.423918 3 H s 52 -1.415610 4 H s - 65 -1.282809 5 Li s 123 -1.230701 7 Li s + 102 5.735595 6 Li s 131 -3.466235 7 Li s + 73 -3.329808 5 Li s 69 -1.500459 5 Li s + 127 -1.470815 7 Li s 32 -1.453627 2 H s + 52 -1.427806 4 H s 43 1.409960 3 H s + 65 -1.250427 5 Li s 123 -1.200032 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.884943D-01 - MO Center= -1.9D-01, -1.5D-01, -2.2D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.885293D-01 + MO Center= -2.0D-01, -1.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.074448 7 Li s 73 -3.641969 5 Li s - 65 2.076877 5 Li s 123 -2.050785 7 Li s - 33 -1.260321 2 H s 53 1.264426 4 H s - 52 -1.114435 4 H s 69 1.117408 5 Li s - 127 -1.100078 7 Li s 17 -1.060955 1 Li pz + 131 4.161848 7 Li s 73 -3.652081 5 Li s + 65 2.094021 5 Li s 123 -2.069802 7 Li s + 53 1.263762 4 H s 33 -1.249624 2 H s + 52 -1.135940 4 H s 69 1.125283 5 Li s + 127 -1.120777 7 Li s 17 -1.082678 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.893175D-01 - MO Center= -2.0D-01, -4.5D-01, 1.3D-03, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.892508D-01 + MO Center= -1.8D-01, -4.8D-01, -8.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.391162 1 Li s 73 -3.497443 5 Li s - 131 -3.476709 7 Li s 102 -3.216552 6 Li s - 94 -2.510035 6 Li s 112 1.710334 6 Li dxx - 117 1.645713 6 Li dzz 98 -1.379790 6 Li s - 9 -1.334469 1 Li pz 115 1.312168 6 Li dyy + 14 10.413285 1 Li s 73 -3.562467 5 Li s + 131 -3.383139 7 Li s 102 -3.263941 6 Li s + 94 -2.529603 6 Li s 112 1.723645 6 Li dxx + 117 1.663737 6 Li dzz 98 -1.395549 6 Li s + 9 -1.344139 1 Li pz 115 1.327511 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.911391D-01 - MO Center= 1.9D-01, -4.8D-01, 7.8D-03, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.912250D-01 + MO Center= 1.9D-01, -4.9D-01, 2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.103279 5 Li s 131 -4.658149 7 Li s - 65 -1.405987 5 Li s 123 1.410176 7 Li s - 69 -1.288974 5 Li s 127 1.237803 7 Li s - 15 -0.965671 1 Li px 75 -0.916063 5 Li py - 66 0.890399 5 Li px 133 0.855706 7 Li py + 73 5.054643 5 Li s 131 -4.651534 7 Li s + 65 -1.387377 5 Li s 123 1.390387 7 Li s + 69 -1.281072 5 Li s 127 1.231238 7 Li s + 15 -0.951663 1 Li px 75 -0.909123 5 Li py + 66 0.883216 5 Li px 133 0.854033 7 Li py - Vector 89 Occ=0.000000D+00 E= 4.049653D-01 - MO Center= -8.9D-01, -1.4D+00, -9.0D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.048626D-01 + MO Center= -8.9D-01, -1.4D+00, -8.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.906997 1 Li s 10 -4.123626 1 Li s - 131 -4.063602 7 Li s 73 -4.015115 5 Li s - 6 -3.771537 1 Li s 102 -2.359178 6 Li s - 127 2.021273 7 Li s 69 2.003800 5 Li s - 27 1.756667 1 Li dyy 53 -1.705723 4 H s + 14 10.850625 1 Li s 10 -4.118082 1 Li s + 131 -4.055441 7 Li s 73 -4.005213 5 Li s + 6 -3.761241 1 Li s 102 -2.321193 6 Li s + 127 2.031130 7 Li s 69 2.013149 5 Li s + 27 1.749096 1 Li dyy 53 -1.708599 4 H s - Vector 90 Occ=0.000000D+00 E= 4.245970D-01 - MO Center= 4.5D-01, -1.5D+00, 4.5D-01, r^2= 8.7D+00 + Vector 90 Occ=0.000000D+00 E= 4.246401D-01 + MO Center= 4.4D-01, -1.4D+00, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.863627 2 H s 52 2.636522 4 H s - 102 -1.881353 6 Li s 96 1.388373 6 Li py - 10 -1.303589 1 Li s 125 1.152916 7 Li py - 67 1.126023 5 Li py 95 1.111079 6 Li px - 92 -1.000710 6 Li py 112 -0.988626 6 Li dxx + 32 2.874411 2 H s 52 2.637939 4 H s + 102 -1.868323 6 Li s 96 1.388388 6 Li py + 10 -1.314381 1 Li s 125 1.157533 7 Li py + 67 1.130323 5 Li py 95 1.109123 6 Li px + 92 -0.998121 6 Li py 112 -0.982429 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.261166D-01 - MO Center= 8.2D-02, -5.2D-01, 6.7D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.260935D-01 + MO Center= 8.3D-02, -5.2D-01, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.395739 4 H s 32 3.295773 2 H s - 97 -2.688017 6 Li pz 95 2.555920 6 Li px - 131 -1.492090 7 Li s 73 1.431139 5 Li s - 117 1.348941 6 Li dzz 112 -1.279079 6 Li dxx - 53 -0.867793 4 H s 33 0.833951 2 H s + 52 -3.411956 4 H s 32 3.304218 2 H s + 97 -2.696851 6 Li pz 95 2.562390 6 Li px + 131 -1.510762 7 Li s 73 1.448473 5 Li s + 117 1.354327 6 Li dzz 112 -1.282698 6 Li dxx + 53 -0.862733 4 H s 33 0.829387 2 H s - Vector 92 Occ=0.000000D+00 E= 4.422674D-01 + Vector 92 Occ=0.000000D+00 E= 4.422410D-01 MO Center= -7.0D-01, -1.3D+00, -7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.194452 1 Li s 26 2.132983 1 Li dxz - 8 -1.877803 1 Li py 7 1.849736 1 Li px - 114 -1.819796 6 Li dxz 9 1.805086 1 Li pz - 95 1.715741 6 Li px 97 1.690404 6 Li pz - 73 -1.589887 5 Li s 131 -1.596718 7 Li s + 14 4.236672 1 Li s 26 2.141743 1 Li dxz + 8 -1.886119 1 Li py 7 1.847764 1 Li px + 114 -1.823144 6 Li dxz 9 1.803187 1 Li pz + 95 1.714492 6 Li px 97 1.689252 6 Li pz + 73 -1.590663 5 Li s 131 -1.597482 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.450175D-01 + Vector 93 Occ=0.000000D+00 E= 4.450636D-01 MO Center= -3.4D-01, -5.7D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.168694 2 H s 102 2.158519 6 Li s - 52 2.134293 4 H s 6 -1.706792 1 Li s - 125 1.557781 7 Li py 67 1.544885 5 Li py - 29 1.432348 1 Li dzz 24 1.420613 1 Li dxx - 86 -1.377341 5 Li dyy 144 -1.380224 7 Li dyy + 32 2.156372 2 H s 102 2.152949 6 Li s + 52 2.122371 4 H s 6 -1.712577 1 Li s + 125 1.556727 7 Li py 67 1.544134 5 Li py + 29 1.444592 1 Li dzz 24 1.433088 1 Li dxx + 86 -1.376677 5 Li dyy 144 -1.379233 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.709745D-01 - MO Center= -9.7D-02, -4.2D-01, -1.2D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.710813D-01 + MO Center= -9.7D-02, -4.3D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.553235 4 H s 32 3.503548 2 H s - 67 -2.350244 5 Li py 125 2.314687 7 Li py - 86 1.857341 5 Li dyy 144 -1.825834 7 Li dyy - 83 1.645008 5 Li dxx 146 -1.629572 7 Li dzz - 65 -1.609680 5 Li s 87 -1.614864 5 Li dyz + 52 -3.574523 4 H s 32 3.529168 2 H s + 67 -2.355350 5 Li py 125 2.320379 7 Li py + 86 1.858954 5 Li dyy 144 -1.828250 7 Li dyy + 83 1.642432 5 Li dxx 146 -1.626570 7 Li dzz + 68 1.608520 5 Li pz 87 -1.615855 5 Li dyz - Vector 95 Occ=0.000000D+00 E= 4.784088D-01 - MO Center= -2.1D-01, 6.4D-01, -2.4D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.778784D-01 + MO Center= -2.1D-01, 6.7D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.638481 1 Li dxx 29 -2.613849 1 Li dzz - 6 2.517416 1 Li s 42 -2.425837 3 H s - 149 2.284401 8 H s 14 -2.172609 1 Li s - 7 -2.136496 1 Li px 9 -2.106352 1 Li pz - 43 1.995165 3 H s 102 1.960660 6 Li s + 24 -2.613982 1 Li dxx 29 -2.590545 1 Li dzz + 6 2.490548 1 Li s 42 -2.456531 3 H s + 149 2.311111 8 H s 14 -2.272123 1 Li s + 7 -2.110722 1 Li px 9 -2.086340 1 Li pz + 102 2.074838 6 Li s 43 2.022737 3 H s - Vector 96 Occ=0.000000D+00 E= 4.860028D-01 - MO Center= -3.0D-01, -9.4D-01, -2.6D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.858337D-01 + MO Center= -3.0D-01, -9.3D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.324148 1 Li pz 7 3.223319 1 Li px - 32 3.009374 2 H s 52 -2.974409 4 H s - 73 2.464908 5 Li s 131 -2.461070 7 Li s - 33 -1.908596 2 H s 53 1.794465 4 H s - 28 -1.748353 1 Li dyz 126 -1.742774 7 Li pz + 9 -3.331221 1 Li pz 7 3.231756 1 Li px + 32 2.980405 2 H s 52 -2.946541 4 H s + 73 2.480595 5 Li s 131 -2.476562 7 Li s + 33 -1.912481 2 H s 53 1.799911 4 H s + 28 -1.758288 1 Li dyz 126 -1.754608 7 Li pz - Vector 97 Occ=0.000000D+00 E= 5.050127D-01 - MO Center= 9.9D-02, -5.3D-01, 7.6D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.045916D-01 + MO Center= 9.7D-02, -5.5D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.886884 2 H s 53 3.904148 4 H s - 32 -3.251796 2 H s 52 -3.239760 4 H s - 102 3.101680 6 Li s 98 -2.380205 6 Li s - 127 -2.299614 7 Li s 69 -2.273556 5 Li s - 14 -1.823200 1 Li s 8 1.387016 1 Li py + 33 3.911274 2 H s 53 3.928803 4 H s + 32 -3.276487 2 H s 52 -3.264304 4 H s + 102 3.157820 6 Li s 98 -2.387960 6 Li s + 127 -2.317660 7 Li s 69 -2.291622 5 Li s + 14 -1.856808 1 Li s 8 1.406713 1 Li py + + Vector 98 Occ=0.000000D+00 E= 5.343326D-01 + MO Center= -3.6D-01, -4.1D-01, -3.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.183078 2 H s 53 -2.129813 4 H s + 32 -1.627499 2 H s 52 1.619761 4 H s + 9 -1.502295 1 Li pz 7 1.361369 1 Li px + 28 -0.906488 1 Li dyz 25 0.888484 1 Li dxy + 131 0.851482 7 Li s 73 -0.827087 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.408902D-01 + MO Center= 9.7D-02, 7.4D-01, 7.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.882985 6 Li s 14 9.010915 1 Li s + 43 -2.947615 3 H s 95 -2.891509 6 Li px + 97 -2.843848 6 Li pz 149 -2.764874 8 H s + 150 2.774338 8 H s 42 2.750832 3 H s + 112 2.500066 6 Li dxx 7 -2.463129 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.764985D-01 + MO Center= -3.6D-02, 2.3D-01, -3.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.972180 6 Li s 33 2.940947 2 H s + 53 2.954712 4 H s 6 2.544123 1 Li s + 14 2.131945 1 Li s 94 2.014681 6 Li s + 24 -1.199427 1 Li dxx 29 -1.194791 1 Li dzz + 42 1.191744 3 H s 65 1.079753 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.828615D-01 + MO Center= 2.4D-02, 9.1D-01, 9.8D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.144167 5 Li s 131 -2.139266 7 Li s + 65 1.937956 5 Li s 123 -1.901239 7 Li s + 52 -1.502611 4 H s 32 1.476617 2 H s + 97 -1.237862 6 Li pz 95 1.182757 6 Li px + 88 -1.164204 5 Li dzz 141 1.136927 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.953952D-01 + MO Center= -1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.246858 1 Li s 6 2.726008 1 Li s + 94 2.582475 6 Li s 73 -2.485418 5 Li s + 131 -2.489946 7 Li s 8 -2.236626 1 Li py + 27 -2.136553 1 Li dyy 29 -2.125661 1 Li dzz + 24 -2.098632 1 Li dxx 126 -1.692801 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.518154D-01 + MO Center= -8.0D-02, -1.1D+00, -7.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.645046 2 H s 52 -3.605960 4 H s + 24 1.014811 1 Li dxx 7 0.972005 1 Li px + 29 -0.965971 1 Li dzz 9 -0.944292 1 Li pz + 57 0.709864 4 H px 39 -0.703904 2 H pz + 95 0.638115 6 Li px 97 -0.634494 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.802335D-01 + MO Center= 6.5D-02, -8.2D-01, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.308256 1 Li s 94 3.090183 6 Li s + 102 -2.454258 6 Li s 10 1.565389 1 Li s + 9 -1.315065 1 Li pz 52 -1.281392 4 H s + 7 -1.261590 1 Li px 32 -1.235435 2 H s + 95 -1.123846 6 Li px 97 -1.076402 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.865198D-01 + MO Center= 2.0D-01, -1.2D+00, 1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.861043 4 H s 32 1.724705 2 H s + 7 -1.314997 1 Li px 9 1.301444 1 Li pz + 53 0.888985 4 H s 33 -0.870821 2 H s + 24 -0.861294 1 Li dxx 112 -0.826283 6 Li dxx + 66 -0.818305 5 Li px 29 0.809826 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.148636D-01 + MO Center= 2.3D-01, 1.3D+00, 1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.946244 5 Li s 123 -0.819933 7 Li s + 49 0.671187 3 H pz 156 -0.663275 8 H pz + 52 -0.641809 4 H s 47 -0.635807 3 H px + 154 0.632821 8 H px 53 0.468445 4 H s + 87 -0.466010 5 Li dyz 32 0.433974 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.200515D-01 + MO Center= 9.5D-02, 1.3D+00, 1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.584246 1 Li s 32 1.550547 2 H s + 52 1.466160 4 H s 102 -1.320750 6 Li s + 7 -1.289807 1 Li px 9 -1.207573 1 Li pz + 10 -0.974290 1 Li s 123 -0.943461 7 Li s + 94 0.933360 6 Li s 65 -0.840729 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.325766D-01 + MO Center= 2.0D-01, 1.5D+00, 7.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.962957 4 H s 32 1.729091 2 H s + 10 -1.146698 1 Li s 65 -1.123838 5 Li s + 98 1.120550 6 Li s 53 -1.048961 4 H s + 73 1.044307 5 Li s 102 -1.043749 6 Li s + 14 -0.982286 1 Li s 33 -0.973204 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.393667D-01 + MO Center= 2.2D-02, 4.0D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.990321 2 H s 123 -1.664469 7 Li s + 52 -1.600899 4 H s 65 1.443894 5 Li s + 142 0.914978 7 Li dxy 87 -0.834823 5 Li dyz + 33 -0.745873 2 H s 124 -0.653902 7 Li px + 38 0.632402 2 H py 125 0.629839 7 Li py + + Vector 110 Occ=0.000000D+00 E= 8.655787D-01 + MO Center= 6.0D-02, 8.8D-01, 7.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.143713 2 H s 52 2.126923 4 H s + 123 -1.223647 7 Li s 65 -1.186317 5 Li s + 102 1.118935 6 Li s 95 1.096427 6 Li px + 97 1.082865 6 Li pz 94 -1.037221 6 Li s + 48 0.866980 3 H py 155 -0.793540 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.098168D-01 + MO Center= 1.5D-01, -6.1D-01, 1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.048414 6 Li s 123 -1.417511 7 Li s + 65 -1.366460 5 Li s 53 1.113828 4 H s + 115 -1.097670 6 Li dyy 33 1.083661 2 H s + 69 -0.735302 5 Li s 52 -0.728329 4 H s + 127 -0.730062 7 Li s 59 -0.664530 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.133945D+00 + MO Center= -4.3D-01, 2.9D-01, -1.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.025433 7 Li dyz 78 0.959674 5 Li dxy + 136 -0.644888 7 Li dxy 81 0.573320 5 Li dyz + 145 0.575624 7 Li dyz 84 -0.538297 5 Li dxy + 140 0.442311 7 Li dzz 77 -0.417856 5 Li dxx + 142 0.294843 7 Li dxy 87 -0.258127 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.142045D+00 + MO Center= -1.1D-01, 2.8D-01, -3.8D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.030943 5 Li dxy 139 0.953271 7 Li dyz + 94 0.903414 6 Li s 10 -0.622832 1 Li s + 84 -0.569807 5 Li dxy 41 0.555845 3 H s + 6 -0.545875 1 Li s 81 0.547699 5 Li dyz + 148 -0.541024 8 H s 145 -0.532768 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.156351D+00 + MO Center= -1.3D+00, -1.2D-01, 9.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.384330 7 Li s 98 1.384979 6 Li s + 10 -1.243742 1 Li s 65 -1.156280 5 Li s + 137 1.156416 7 Li dxz 141 -1.079258 7 Li dxx + 73 0.961313 5 Li s 127 0.877593 7 Li s + 32 -0.861057 2 H s 52 0.835315 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.156944D+00 + MO Center= 9.2D-01, -1.8D-01, -1.2D+00, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.116559 5 Li s 98 1.807715 6 Li s + 10 -1.546807 1 Li s 79 1.110385 5 Li dxz + 6 -1.091701 1 Li s 94 1.024476 6 Li s + 88 -0.980911 5 Li dzz 131 0.808596 7 Li s + 85 -0.778107 5 Li dxz 69 0.751656 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.160017D+00 + MO Center= -3.0D-01, 2.0D-01, -1.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.367534 2 H s 53 -1.324102 4 H s + 139 -0.727353 7 Li dyz 9 -0.695687 1 Li pz + 7 0.649057 1 Li px 145 0.651387 7 Li dyz + 78 0.615499 5 Li dxy 140 -0.596382 7 Li dzz + 79 0.572458 5 Li dxz 32 0.566175 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.163502D+00 + MO Center= 7.2D-01, -9.6D-01, 5.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.958189 6 Li s 6 -2.194075 1 Li s + 115 -1.628595 6 Li dyy 53 -1.321089 4 H s + 102 -1.296946 6 Li s 33 -1.170009 2 H s + 98 1.173900 6 Li s 111 -0.950082 6 Li dzz + 106 -0.928682 6 Li dxx 114 0.884449 6 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.178205D+00 + MO Center= 4.7D-02, -8.0D-01, 6.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.662353 1 Li s 10 2.592193 1 Li s + 53 -1.549326 4 H s 33 -1.509601 2 H s + 14 -1.287152 1 Li s 94 -1.267357 6 Li s + 108 1.149248 6 Li dxz 131 1.096510 7 Li s + 73 1.040599 5 Li s 27 -1.023674 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.179848D+00 + MO Center= 2.6D-02, -1.1D-01, 1.0D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.067395 5 Li s 123 1.800895 7 Li s + 14 -1.276071 1 Li s 148 -0.909163 8 H s + 10 -0.894056 1 Li s 69 0.840059 5 Li s + 33 -0.828715 2 H s 6 -0.815221 1 Li s + 53 -0.811984 4 H s 141 -0.799498 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.181145D+00 + MO Center= 4.5D-01, -6.7D-01, 4.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.262672 7 Li s 73 1.153958 5 Li s + 123 1.094098 7 Li s 69 -1.082807 5 Li s + 131 -1.050516 7 Li s 107 -1.031442 6 Li dxy + 110 0.998796 6 Li dyz 113 0.881924 6 Li dxy + 116 -0.864066 6 Li dyz 142 -0.669541 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.187173D+00 + MO Center= -5.8D-02, -8.4D-01, 5.6D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.142683 6 Li s 98 1.629793 6 Li s + 117 -1.143642 6 Li dzz 110 1.107907 6 Li dyz + 115 -1.016783 6 Li dyy 6 -0.994238 1 Li s + 52 0.924893 4 H s 102 -0.895162 6 Li s + 137 -0.867671 7 Li dxz 69 -0.847362 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.187871D+00 + MO Center= 4.5D-01, -3.8D-01, -3.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.761278 6 Li s 32 1.129519 2 H s + 79 -0.986314 5 Li dxz 98 0.944756 6 Li s + 107 0.879196 6 Li dxy 112 -0.858942 6 Li dxx + 53 -0.836851 4 H s 33 0.798684 2 H s + 52 -0.686079 4 H s 85 0.666506 5 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.213479D+00 + MO Center= -5.3D-01, -1.3D+00, -5.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.424464 6 Li s 6 1.467520 1 Li s + 112 -1.109372 6 Li dxx 117 -1.086727 6 Li dzz + 127 -1.035471 7 Li s 69 -1.001011 5 Li s + 108 0.933807 6 Li dxz 21 -0.926765 1 Li dyy + 102 0.925250 6 Li s 10 0.853688 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.222256D+00 + MO Center= -3.1D-01, -3.7D-01, -4.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.602706 5 Li s 123 1.467935 7 Li s + 98 -1.297696 6 Li s 69 0.966631 5 Li s + 127 0.947699 7 Li s 6 0.918535 1 Li s + 82 -0.890427 5 Li dzz 20 -0.840790 1 Li dxz + 135 -0.832207 7 Li dxx 102 0.804402 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.224576D+00 + MO Center= -7.8D-01, -1.2D+00, -7.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.625490 7 Li s 65 1.606972 5 Li s + 53 -1.301245 4 H s 33 1.265873 2 H s + 19 1.012130 1 Li dxy 22 -1.017126 1 Li dyz + 131 0.902001 7 Li s 73 -0.895291 5 Li s + 25 -0.821606 1 Li dxy 28 0.822760 1 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.248924D+00 + MO Center= 9.0D-02, -8.0D-01, 1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.987116 7 Li s 65 1.915560 5 Li s + 146 0.934523 7 Li dzz 83 -0.908213 5 Li dxx + 144 0.882022 7 Li dyy 86 -0.842977 5 Li dyy + 107 -0.773151 6 Li dxy 110 0.768917 6 Li dyz + 135 0.737364 7 Li dxx 82 -0.692755 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.260867D+00 + MO Center= -7.3D-01, -8.9D-01, -7.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.056304 2 H s 52 1.049553 4 H s + 65 0.964300 5 Li s 123 0.960592 7 Li s + 19 -0.902617 1 Li dxy 94 0.898161 6 Li s + 22 -0.868987 1 Li dyz 10 0.825110 1 Li s + 33 -0.690616 2 H s 53 -0.686229 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.297060D+00 + MO Center= -6.9D-01, -1.0D+00, -6.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.099992 6 Li s 10 2.076875 1 Li s + 123 -1.588610 7 Li s 65 -1.563508 5 Li s + 20 -1.488851 1 Li dxz 26 1.137467 1 Li dxz + 69 -1.110603 5 Li s 127 -1.111227 7 Li s + 85 0.853557 5 Li dxz 143 0.857754 7 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.325146D+00 + MO Center= 1.5D-01, 2.4D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.810712 8 H s 41 5.764158 3 H s + 47 2.690122 3 H px 49 2.656695 3 H pz + 154 2.669083 8 H px 156 2.639115 8 H pz + 14 1.838874 1 Li s 6 -1.644542 1 Li s + 102 -1.630113 6 Li s 42 1.407027 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.326835D+00 + MO Center= -8.7D-01, -1.2D+00, -8.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.890632 1 Li dyz 19 0.884270 1 Li dxy + 28 0.862630 1 Li dyz 25 -0.851253 1 Li dxy + 18 0.710975 1 Li dxx 23 -0.708177 1 Li dzz + 53 0.706085 4 H s 123 0.702743 7 Li s + 33 -0.648909 2 H s 29 0.600857 1 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.385371D+00 + MO Center= 3.7D-02, -5.9D-01, 9.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.727638 7 Li s 65 2.617137 5 Li s + 94 1.174990 6 Li s 146 -1.177147 7 Li dzz + 83 -1.129457 5 Li dxx 6 1.116254 1 Li s + 141 -1.095083 7 Li dxx 88 -1.057530 5 Li dzz + 144 -0.875389 7 Li dyy 138 -0.865075 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.419375D+00 + MO Center= 3.6D-01, -9.2D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.025348 5 Li s 123 -1.998837 7 Li s + 83 -0.860013 5 Li dxx 146 0.844426 7 Li dzz + 88 -0.768118 5 Li dzz 111 0.767033 6 Li dzz + 141 0.758565 7 Li dxx 86 -0.745959 5 Li dyy + 144 0.737078 7 Li dyy 106 -0.729565 6 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.489613D+00 + MO Center= -2.3D-01, -5.1D-01, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.681802 5 Li s 123 11.688612 7 Li s + 6 11.370848 1 Li s 94 10.033853 6 Li s + 86 -3.894014 5 Li dyy 144 -3.893474 7 Li dyy + 88 -3.868344 5 Li dzz 141 -3.866776 7 Li dxx + 83 -3.840806 5 Li dxx 146 -3.847174 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.523587D+00 + MO Center= -3.0D-01, 4.1D-01, -2.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.268468 5 Li s 123 -16.347815 7 Li s + 86 -5.362147 5 Li dyy 144 5.388048 7 Li dyy + 88 -5.352331 5 Li dzz 141 5.378891 7 Li dxx + 146 5.355209 7 Li dzz 83 -5.319135 5 Li dxx + 61 -2.793185 5 Li s 119 2.806984 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.538652D+00 + MO Center= 8.2D-01, -1.0D+00, 7.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.733050 6 Li s 65 -8.467583 5 Li s + 123 -8.399316 7 Li s 112 -7.298824 6 Li dxx + 117 -7.291449 6 Li dzz 115 -6.842826 6 Li dyy + 109 -3.663140 6 Li dyy 90 -3.599843 6 Li s + 106 -3.334467 6 Li dxx 111 -3.331078 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= -9.1D-01, -1.1D+00, -9.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.702166 1 Li s 24 -7.498005 1 Li dxx + 29 -7.494814 1 Li dzz 65 -7.506311 5 Li s + 123 -7.376137 7 Li s 27 -7.172755 1 Li dyy + 94 -4.522042 6 Li s 2 -3.691259 1 Li s + 21 -3.617822 1 Li dyy 18 -3.505161 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.263463D+00 + MO Center= 3.1D-01, 2.7D+00, 3.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.412114 1 Li s 148 2.195353 8 H s + 131 -1.908454 7 Li s 73 -1.897749 5 Li s + 149 -1.468048 8 H s 147 -1.304781 8 H s + 42 -0.950764 3 H s 40 -0.916062 3 H s + 41 0.811889 3 H s 150 0.780101 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.326367D+00 + MO Center= 1.0D-01, 2.7D+00, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.891694 3 H s 102 3.782937 6 Li s + 148 -3.347623 8 H s 14 -2.781902 1 Li s + 42 -2.322009 3 H s 149 1.861960 8 H s + 43 1.823242 3 H s 150 -1.511466 8 H s + 40 -1.293378 3 H s 147 0.905175 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.392802D+00 + MO Center= 4.2D-01, -1.2D+00, -2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.386717 4 H s 32 2.378887 2 H s + 51 -2.289812 4 H s 53 -2.133305 4 H s + 33 -1.744898 2 H s 31 -1.675321 2 H s + 50 1.334984 4 H s 98 1.141104 6 Li s + 30 0.979246 2 H s 6 0.944993 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.393833D+00 + MO Center= -2.1D-01, -1.2D+00, 4.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.705541 2 H s 52 -2.817753 4 H s + 31 -2.300201 2 H s 51 1.687248 4 H s + 33 -1.555445 2 H s 30 1.331360 2 H s + 50 -0.973909 4 H s 53 0.957142 4 H s + 95 0.652069 6 Li px 125 0.565330 7 Li py + + Vector 141 Occ=0.000000D+00 E= 3.187314D+00 + MO Center= 2.0D-01, 2.7D+00, 2.1D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.631709 8 H s 41 0.624462 3 H s + 14 0.538500 1 Li s 44 0.532218 3 H px + 46 0.526421 3 H pz 151 -0.517391 8 H px + 153 -0.511828 8 H pz 42 -0.487175 3 H s + 73 -0.449749 5 Li s 131 -0.450911 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.523501D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.989799 5 Li s 123 -0.970395 7 Li s + 153 0.646065 8 H pz 151 -0.638114 8 H px + 46 0.560333 3 H pz 44 -0.554071 3 H px + 156 -0.342731 8 H pz 154 0.338949 8 H px + 88 -0.335222 5 Li dzz 141 0.325302 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.569740D+00 + MO Center= 2.7D-01, 2.6D+00, 2.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.535376 7 Li s 65 1.514364 5 Li s + 152 0.939640 8 H py 6 -0.828223 1 Li s + 45 0.743898 3 H py 88 -0.641252 5 Li dzz + 141 -0.643237 7 Li dxx 146 -0.630659 7 Li dzz + 83 -0.618418 5 Li dxx 144 -0.557134 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.758173D+00 + MO Center= 1.0D-01, -1.1D+00, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.211763 2 H s 52 -1.209866 4 H s + 35 -0.728722 2 H py 55 0.727485 4 H py + 38 0.516011 2 H py 58 -0.514142 4 H py + 123 -0.443890 7 Li s 56 0.438785 4 H pz + 34 -0.433188 2 H px 65 0.427207 5 Li s + + Vector 145 Occ=0.000000D+00 E= 3.782708D+00 + MO Center= 9.8D-02, -5.5D-01, 9.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.115667 6 Li s 32 -0.886085 2 H s + 52 -0.874303 4 H s 10 0.781135 1 Li s + 102 -0.669216 6 Li s 35 0.655725 2 H py + 55 0.656900 4 H py 14 0.550146 1 Li s + 38 -0.471794 2 H py 58 -0.471403 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.793642D+00 + MO Center= 1.7D-01, 2.6D+00, 1.8D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.674650 3 H pz 44 0.668229 3 H px + 153 0.597517 8 H pz 151 -0.591726 8 H px + 49 0.493706 3 H pz 47 -0.488812 3 H px + 156 -0.448221 8 H pz 154 0.444189 8 H px + 52 0.234039 4 H s 32 -0.231936 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.813194D+00 + MO Center= 1.6D-01, 2.1D+00, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.891701 3 H py 152 -0.772873 8 H py + 65 0.724625 5 Li s 123 0.718925 7 Li s + 48 -0.676105 3 H py 102 -0.635898 6 Li s + 155 0.592904 8 H py 14 0.495915 1 Li s + 95 -0.439384 6 Li px 97 -0.433234 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.831509D+00 + MO Center= 6.8D-02, -1.2D+00, 1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.878176 2 H pz 54 -0.856179 4 H px + 39 -0.653392 2 H pz 57 0.636117 4 H px + 9 -0.518956 1 Li pz 7 0.490274 1 Li px + 32 0.383796 2 H s 52 -0.378401 4 H s + 29 -0.305685 1 Li dzz 24 0.303993 1 Li dxx + + Vector 149 Occ=0.000000D+00 E= 3.839802D+00 + MO Center= 7.9D-02, -1.2D+00, 3.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.432382 1 Li s 6 1.393971 1 Li s + 123 0.946430 7 Li s 65 0.937149 5 Li s + 102 0.852383 6 Li s 52 -0.818382 4 H s + 32 -0.812545 2 H s 54 -0.771515 4 H px + 36 -0.740963 2 H pz 7 0.632209 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.954475D+00 + MO Center= 7.0D-02, -1.2D+00, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.800262 2 H px 56 -0.780861 4 H pz + 37 -0.707177 2 H px 59 0.690039 4 H pz + 65 0.652465 5 Li s 123 -0.639047 7 Li s + 35 -0.495407 2 H py 55 0.488674 4 H py + 38 0.443330 2 H py 58 -0.435597 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.984258D+00 + MO Center= 1.6D-01, -1.2D+00, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.512913 6 Li s 56 0.754591 4 H pz + 34 0.724510 2 H px 59 -0.686692 4 H pz + 37 -0.660387 2 H px 6 0.630139 1 Li s + 36 -0.409036 2 H pz 54 -0.394423 4 H px + 97 -0.379309 6 Li pz 39 0.374240 2 H pz + + Vector 152 Occ=0.000000D+00 E= 4.317140D+00 + MO Center= -3.1D-02, -3.6D-01, 3.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.682583 7 Li s 65 2.607916 5 Li s + 94 2.444648 6 Li s 6 -1.757653 1 Li s + 118 -0.923147 7 Li s 60 -0.895693 5 Li s + 89 -0.844256 6 Li s 119 0.723150 7 Li s + 61 0.700927 5 Li s 141 -0.690246 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.330314D+00 + MO Center= -2.9D-01, 3.2D-01, -2.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.410071 5 Li s 123 -3.412336 7 Li s + 60 -1.143331 5 Li s 118 1.148724 7 Li s + 88 -0.902477 5 Li dzz 141 0.901123 7 Li dxx + 86 -0.895345 5 Li dyy 144 0.895952 7 Li dyy + 83 -0.890663 5 Li dxx 119 -0.887526 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358442D+00 + MO Center= -3.1D-01, -8.6D-01, -3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.970480 1 Li s 94 -2.011559 6 Li s + 65 1.782337 5 Li s 123 1.663311 7 Li s + 1 -1.064414 1 Li s 14 1.020216 1 Li s + 2 0.850139 1 Li s 27 -0.771327 1 Li dyy + 89 0.760150 6 Li s 24 -0.750582 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.403131D+00 + MO Center= 1.8D-02, -1.4D+00, 4.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.077383 1 Li s 94 2.838539 6 Li s + 89 -1.130093 6 Li s 1 -1.082685 1 Li s + 90 0.944539 6 Li s 2 0.866537 1 Li s + 24 -0.784901 1 Li dxx 29 -0.785434 1 Li dzz + 27 -0.768266 1 Li dyy 112 -0.763413 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.718917D+00 + MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.502722 8 H s 41 1.495149 3 H s + 14 1.164753 1 Li s 102 -1.170182 6 Li s + 47 0.938815 3 H px 154 0.937174 8 H px + 49 0.928232 3 H pz 156 0.926731 8 H pz + 44 -0.816622 3 H px 151 -0.818711 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.780692D+00 - MO Center= -2.2D+00, 3.2D-01, 1.6D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.780649D+00 + MO Center= -2.2D+00, 3.3D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586904 7 Li s 119 0.437339 7 Li s + 118 0.586903 7 Li s 119 0.437334 7 Li s + 123 0.078486 7 Li s 73 0.033494 5 Li s + 146 -0.033381 7 Li dzz 144 -0.033132 7 Li dyy + 141 -0.032822 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-1.780387D+00 - MO Center= 1.6D+00, 3.4D-01, -2.2D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.780343D+00 + MO Center= 1.6D+00, 3.5D-01, -2.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586906 5 Li s 61 0.437330 5 Li s + 60 0.586906 5 Li s 61 0.437326 5 Li s + 65 0.078694 5 Li s 131 0.033688 7 Li s + 83 -0.033390 5 Li dxx 86 -0.033189 5 Li dyy + 88 -0.032886 5 Li dzz - Vector 3 Occ=1.000000D+00 E=-1.767368D+00 + Vector 3 Occ=1.000000D+00 E=-1.767470D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587199 6 Li s 90 0.435272 6 Li s + 89 0.587200 6 Li s 90 0.435258 6 Li s + 94 0.090673 6 Li s 112 -0.039558 6 Li dxx + 117 -0.039556 6 Li dzz 115 -0.036816 6 Li dyy + 102 -0.031306 6 Li s 98 0.027699 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758442D+00 + Vector 4 Occ=1.000000D+00 E=-1.758451D+00 MO Center= -1.2D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587331 1 Li s 2 0.433751 1 Li s + 1 0.587332 1 Li s 2 0.433740 1 Li s + 6 0.100213 1 Li s 24 -0.045037 1 Li dxx + 29 -0.045024 1 Li dzz 27 -0.042811 1 Li dyy + 10 0.035768 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.837285D-01 + Vector 5 Occ=1.000000D+00 E=-3.835243D-01 MO Center= 2.1D-01, 2.7D+00, 2.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248154 3 H s 148 0.242790 8 H s - 149 0.204677 8 H s 42 0.189452 3 H s - 40 0.180531 3 H s 147 0.180122 8 H s + 41 0.248242 3 H s 148 0.242844 8 H s + 149 0.205030 8 H s 42 0.189716 3 H s + 40 0.180283 3 H s 147 0.179862 8 H s + 14 -0.122699 1 Li s 73 0.088700 5 Li s + 131 0.089094 7 Li s 102 -0.049253 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.883207D-01 + Vector 6 Occ=1.000000D+00 E=-2.884187D-01 MO Center= 8.4D-02, -1.1D+00, 9.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.278631 2 H s 52 0.276037 4 H s - 94 0.199182 6 Li s 6 0.180486 1 Li s - 31 0.169986 2 H s 51 0.168211 4 H s + 32 0.278473 2 H s 52 0.275861 4 H s + 94 0.199350 6 Li s 6 0.180492 1 Li s + 31 0.170024 2 H s 51 0.168240 4 H s + 33 -0.135528 2 H s 53 -0.135251 4 H s + 123 0.123650 7 Li s 65 0.121691 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.546597D-01 + Vector 7 Occ=1.000000D+00 E=-2.548465D-01 MO Center= 1.2D-01, -1.1D+00, 9.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.312477 4 H s 32 0.309545 2 H s - 51 -0.191505 4 H s 31 0.190076 2 H s - 65 -0.152158 5 Li s 123 0.151882 7 Li s + 52 -0.312410 4 H s 32 0.309474 2 H s + 51 -0.191564 4 H s 31 0.190127 2 H s + 65 -0.151908 5 Li s 123 0.151628 7 Li s + 50 -0.126271 4 H s 30 0.125284 2 H s + 61 0.059488 5 Li s 119 -0.059511 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.557401D-01 - MO Center= -7.0D-01, 9.0D-01, 3.2D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.557365D-01 + MO Center= -7.0D-01, 9.1D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.468475 7 Li s 123 0.398300 7 Li s - 69 0.360301 5 Li s 65 0.323415 5 Li s - 14 0.183376 1 Li s 33 -0.178136 2 H s - 10 0.166067 1 Li s 102 -0.150967 6 Li s + 127 0.469579 7 Li s 123 0.398057 7 Li s + 69 0.359791 5 Li s 65 0.322226 5 Li s + 14 0.182979 1 Li s 33 -0.178211 2 H s + 10 0.166331 1 Li s 102 -0.152981 6 Li s + 124 -0.145740 7 Li px 53 -0.144585 4 H s - Vector 9 Occ=0.000000D+00 E=-1.539833D-01 - MO Center= 2.5D-01, 1.1D+00, -7.6D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.539986D-01 + MO Center= 2.6D-01, 1.1D+00, -7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.556760 5 Li s 127 -0.471614 7 Li s - 65 0.396258 5 Li s 73 0.364269 5 Li s - 131 -0.360989 7 Li s 123 -0.320892 7 Li s - 53 -0.181965 4 H s 68 -0.161737 5 Li pz + 69 0.557872 5 Li s 127 -0.471447 7 Li s + 65 0.396196 5 Li s 73 0.365461 5 Li s + 131 -0.361945 7 Li s 123 -0.319929 7 Li s + 53 -0.181831 4 H s 68 -0.161774 5 Li pz + 33 0.145262 2 H s 67 0.144996 5 Li py - Vector 10 Occ=0.000000D+00 E=-1.479025D-01 + Vector 10 Occ=0.000000D+00 E=-1.479321D-01 MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.800232 6 Li s 102 0.453267 6 Li s - 94 0.299762 6 Li s 33 -0.227494 2 H s - 53 -0.225059 4 H s 14 -0.207823 1 Li s - 6 -0.198988 1 Li s 43 -0.187169 3 H s - 150 0.167276 8 H s + 98 0.800762 6 Li s 102 0.455011 6 Li s + 94 0.299751 6 Li s 33 -0.227945 2 H s + 53 -0.225483 4 H s 14 -0.207146 1 Li s + 6 -0.199188 1 Li s 43 -0.187779 3 H s + 150 0.167742 8 H s 95 0.131840 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.331200D-01 - MO Center= -8.4D-01, -2.3D+00, -8.4D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.331489D-01 + MO Center= -8.3D-01, -2.3D+00, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.735248 1 Li s 10 0.478570 1 Li s - 33 -0.316653 2 H s 53 -0.313269 4 H s - 98 0.312120 6 Li s 6 0.304548 1 Li s - 73 -0.221513 5 Li s 131 -0.216432 7 Li s - 102 -0.203098 6 Li s 12 -0.192070 1 Li py + 14 0.736692 1 Li s 10 0.476543 1 Li s + 33 -0.316669 2 H s 53 -0.313281 4 H s + 98 0.311444 6 Li s 6 0.304579 1 Li s + 73 -0.223705 5 Li s 131 -0.218461 7 Li s + 102 -0.200887 6 Li s 12 -0.192999 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.092091D-01 - MO Center= 3.0D-01, -1.0D+00, 3.2D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.092076D-01 + MO Center= 3.1D-01, -1.0D+00, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.875135 6 Li s 14 -0.791328 1 Li s - 100 0.630650 6 Li py 43 -0.458779 3 H s - 10 0.366908 1 Li s 150 0.365881 8 H s - 98 0.205252 6 Li s 104 0.175224 6 Li py - 6 0.159925 1 Li s 130 -0.157867 7 Li pz + 102 0.880564 6 Li s 14 -0.794269 1 Li s + 100 0.634549 6 Li py 43 -0.467098 3 H s + 10 0.372771 1 Li s 150 0.372629 8 H s + 98 0.203935 6 Li s 104 0.173293 6 Li py + 6 0.159341 1 Li s 130 -0.156823 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.070462D-01 + Vector 13 Occ=0.000000D+00 E=-1.070628D-01 MO Center= 1.1D-01, -1.3D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.763181 5 Li s 131 -0.739133 7 Li s - 33 0.637955 2 H s 53 -0.609210 4 H s - 128 -0.432191 7 Li px 72 0.413181 5 Li pz - 127 -0.375442 7 Li s 69 0.358802 5 Li s - 99 0.299718 6 Li px 101 -0.291786 6 Li pz + 73 0.762968 5 Li s 131 -0.738657 7 Li s + 33 0.638561 2 H s 53 -0.609239 4 H s + 128 -0.433041 7 Li px 72 0.413828 5 Li pz + 127 -0.377368 7 Li s 69 0.360192 5 Li s + 99 0.300048 6 Li px 101 -0.291713 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.048770D-01 - MO Center= 1.1D-01, 2.3D-01, 1.3D-02, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.049399D-01 + MO Center= 1.0D-01, 2.3D-01, 5.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.357145 6 Li s 43 -1.048076 3 H s - 150 1.036315 8 H s 10 0.586840 1 Li s - 53 -0.497061 4 H s 14 -0.469206 1 Li s - 33 -0.448012 2 H s 131 -0.341253 7 Li s - 98 -0.329423 6 Li s 73 -0.279851 5 Li s + 102 1.348932 6 Li s 43 -1.046136 3 H s + 150 1.035987 8 H s 10 0.585411 1 Li s + 53 -0.497102 4 H s 14 -0.464584 1 Li s + 33 -0.447055 2 H s 131 -0.340852 7 Li s + 98 -0.332533 6 Li s 73 -0.278540 5 Li s - Vector 15 Occ=0.000000D+00 E=-9.651655D-02 + Vector 15 Occ=0.000000D+00 E=-9.650137D-02 MO Center= 1.0D-01, -1.0D+00, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.537880 2 H s 53 -0.534050 4 H s - 129 0.480577 7 Li py 71 -0.464761 5 Li py - 101 -0.410133 6 Li pz 99 0.400084 6 Li px - 131 -0.401335 7 Li s 73 0.390154 5 Li s - 72 -0.269607 5 Li pz 128 0.267920 7 Li px + 33 0.540973 2 H s 53 -0.537028 4 H s + 129 0.482371 7 Li py 71 -0.466396 5 Li py + 131 -0.425961 7 Li s 73 0.414888 5 Li s + 101 -0.411735 6 Li pz 99 0.401628 6 Li px + 72 -0.270154 5 Li pz 128 0.268467 7 Li px - Vector 16 Occ=0.000000D+00 E=-9.053774D-02 - MO Center= 3.9D-02, 6.3D-01, -2.0D-02, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.053292D-02 + MO Center= 3.9D-02, 6.3D-01, -2.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.670769 1 Li s 102 -1.006756 6 Li s - 150 -0.638243 8 H s 71 -0.529599 5 Li py - 129 -0.525303 7 Li py 131 -0.464114 7 Li s - 73 -0.455655 5 Li s 10 -0.382596 1 Li s - 127 0.371043 7 Li s 100 0.359125 6 Li py + 14 1.646344 1 Li s 102 -0.997772 6 Li s + 150 -0.640084 8 H s 71 -0.533820 5 Li py + 129 -0.529465 7 Li py 131 -0.455319 7 Li s + 73 -0.446143 5 Li s 10 -0.386782 1 Li s + 127 0.373806 7 Li s 100 0.358774 6 Li py - Vector 17 Occ=0.000000D+00 E=-7.607727D-02 - MO Center= 5.2D-01, 1.7D+00, 5.4D-01, r^2= 3.1D+01 + Vector 17 Occ=0.000000D+00 E=-7.601494D-02 + MO Center= 5.1D-01, 1.7D+00, 5.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.770203 1 Li s 131 -3.658632 7 Li s - 73 -3.593096 5 Li s 102 -1.560993 6 Li s - 10 0.904982 1 Li s 16 0.766278 1 Li py - 15 0.719571 1 Li px 17 0.719288 1 Li pz - 134 0.710312 7 Li pz 74 0.690394 5 Li px + 14 7.761163 1 Li s 131 -3.625983 7 Li s + 73 -3.558911 5 Li s 102 -1.616679 6 Li s + 10 0.899502 1 Li s 16 0.757035 1 Li py + 15 0.719077 1 Li px 17 0.719072 1 Li pz + 134 0.706822 7 Li pz 74 0.686702 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.191955D-02 - MO Center= 2.7D-01, -8.3D-01, 2.5D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.187404D-02 + MO Center= 2.7D-01, -8.2D-01, 2.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.805235 5 Li s 33 0.800504 2 H s - 53 -0.800100 4 H s 99 0.783362 6 Li px - 101 -0.786126 6 Li pz 131 -0.760088 7 Li s - 130 0.519869 7 Li pz 70 -0.502059 5 Li px - 134 0.404689 7 Li pz 13 -0.398969 1 Li pz + 73 0.863181 5 Li s 131 -0.818152 7 Li s + 33 0.807385 2 H s 53 -0.806982 4 H s + 99 0.789754 6 Li px 101 -0.792434 6 Li pz + 130 0.521447 7 Li pz 70 -0.503295 5 Li px + 134 0.406889 7 Li pz 13 -0.402546 1 Li pz - Vector 19 Occ=0.000000D+00 E=-6.980197D-02 - MO Center= 5.2D-01, -8.2D-02, 5.2D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-6.976120D-02 + MO Center= 4.9D-01, 4.5D-03, 4.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.848765 6 Li s 150 2.199717 8 H s - 14 -1.895716 1 Li s 43 -1.690105 3 H s - 98 1.171666 6 Li s 127 -0.918902 7 Li s - 69 -0.908398 5 Li s 128 -0.862453 7 Li px - 72 -0.843355 5 Li pz 104 0.809004 6 Li py + 102 2.903216 6 Li s 150 2.234390 8 H s + 14 -1.957442 1 Li s 43 -1.730951 3 H s + 98 1.205660 6 Li s 127 -0.913436 7 Li s + 69 -0.903074 5 Li s 128 -0.864492 7 Li px + 72 -0.844895 5 Li pz 104 0.785682 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.533256D-02 - MO Center= 5.3D-01, -1.2D+00, 5.1D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.519645D-02 + MO Center= 5.4D-01, -1.2D+00, 5.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.524202 6 Li s 73 -3.797711 5 Li s - 131 -3.796288 7 Li s 43 -1.728378 3 H s - 98 1.365796 6 Li s 53 -1.280960 4 H s - 14 -1.270130 1 Li s 33 -1.274258 2 H s - 103 -1.215887 6 Li px 105 -1.194354 6 Li pz + 102 9.725815 6 Li s 73 -3.898494 5 Li s + 131 -3.895583 7 Li s 43 -1.729514 3 H s + 98 1.337907 6 Li s 33 -1.292770 2 H s + 53 -1.298555 4 H s 14 -1.273514 1 Li s + 103 -1.255757 6 Li px 105 -1.233892 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.285656D-02 - MO Center= -4.3D-01, -1.8D+00, -4.2D-01, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.265406D-02 + MO Center= -4.7D-01, -1.9D+00, -4.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.859832 6 Li s 73 -1.687591 5 Li s - 131 -1.643779 7 Li s 10 1.432558 1 Li s - 98 -1.240650 6 Li s 43 -0.989732 3 H s - 150 0.878270 8 H s 33 0.820954 2 H s - 53 0.819547 4 H s 100 -0.685629 6 Li py + 102 2.860701 6 Li s 10 1.446047 1 Li s + 73 -1.408461 5 Li s 131 -1.354422 7 Li s + 98 -1.290169 6 Li s 43 -0.991689 3 H s + 14 -0.922433 1 Li s 150 0.895983 8 H s + 33 0.864275 2 H s 53 0.862952 4 H s - Vector 22 Occ=0.000000D+00 E=-6.141402D-02 - MO Center= 6.7D-01, 2.1D-01, 6.8D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.130902D-02 + MO Center= 6.6D-01, 1.7D-01, 6.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.005990 5 Li s 131 -3.011490 7 Li s - 103 -1.274758 6 Li px 105 1.269617 6 Li pz - 76 1.097038 5 Li pz 132 -1.099229 7 Li px - 101 1.043077 6 Li pz 99 -1.030369 6 Li px - 128 -0.756141 7 Li px 72 0.750044 5 Li pz + 73 3.170378 5 Li s 131 -3.179008 7 Li s + 103 -1.274245 6 Li px 105 1.267119 6 Li pz + 76 1.118476 5 Li pz 132 -1.120775 7 Li px + 101 1.056708 6 Li pz 99 -1.042300 6 Li px + 128 -0.766001 7 Li px 72 0.759828 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.812490D-02 - MO Center= 1.5D+00, -3.8D-01, 1.5D+00, r^2= 3.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.799874D-02 + MO Center= 1.6D+00, -3.6D-01, 1.5D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.701805 1 Li s 102 -4.291871 6 Li s - 73 -3.932386 5 Li s 131 -3.949766 7 Li s - 10 2.688867 1 Li s 150 -2.213882 8 H s - 43 1.923894 3 H s 15 1.779361 1 Li px - 17 1.740886 1 Li pz 103 1.397350 6 Li px + 14 12.126593 1 Li s 73 -3.954804 5 Li s + 131 -3.964680 7 Li s 102 -3.697609 6 Li s + 10 2.740730 1 Li s 150 -2.187928 8 H s + 43 1.889993 3 H s 15 1.686496 1 Li px + 17 1.649538 1 Li pz 103 1.282707 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.276441D-02 - MO Center= -8.0D-01, 1.1D+00, -4.1D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.240146D-02 + MO Center= -7.5D-01, 1.1D+00, -4.2D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.919377 1 Li pz 15 0.891023 1 Li px - 132 -0.724989 7 Li px 103 -0.698134 6 Li px - 128 -0.676175 7 Li px 105 0.666830 6 Li pz - 76 0.660330 5 Li pz 13 -0.656820 1 Li pz - 72 0.652817 5 Li pz 11 0.642516 1 Li px + 17 -0.967224 1 Li pz 15 0.941809 1 Li px + 73 -0.675360 5 Li s 128 -0.676688 7 Li px + 13 -0.667537 1 Li pz 11 0.654618 1 Li px + 72 0.654277 5 Li pz 103 -0.628402 6 Li px + 105 0.603749 6 Li pz 132 -0.598631 7 Li px - Vector 25 Occ=0.000000D+00 E=-5.142227D-02 - MO Center= -7.6D-01, 1.0D+00, -1.1D+00, r^2= 6.0D+01 + Vector 25 Occ=0.000000D+00 E=-5.094955D-02 + MO Center= -7.8D-01, 9.8D-01, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.277513 1 Li s 131 -3.137527 7 Li s - 73 -3.080212 5 Li s 102 2.595952 6 Li s - 98 1.200596 6 Li s 134 1.135729 7 Li pz - 74 1.125898 5 Li px 43 -1.000168 3 H s - 76 -0.905998 5 Li pz 132 -0.877217 7 Li px + 14 4.261474 1 Li s 131 -2.910669 7 Li s + 73 -2.832517 5 Li s 102 2.138823 6 Li s + 98 1.228419 6 Li s 134 1.089581 7 Li pz + 74 1.075912 5 Li px 43 -0.967605 3 H s + 10 0.918749 1 Li s 76 -0.845396 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.768516D-02 - MO Center= 8.2D-01, -2.7D+00, 8.1D-01, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-4.709725D-02 + MO Center= 8.0D-01, -2.7D+00, 7.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.044050 6 Li s 73 -5.349383 5 Li s - 131 -5.298629 7 Li s 14 4.856061 1 Li s - 98 2.022678 6 Li s 16 1.795002 1 Li py - 104 1.658555 6 Li py 103 -1.636967 6 Li px - 105 -1.620369 6 Li pz 33 -1.598297 2 H s + 102 5.534768 6 Li s 73 -4.863324 5 Li s + 131 -4.824143 7 Li s 14 4.369990 1 Li s + 98 2.130530 6 Li s 16 1.666048 1 Li py + 33 -1.639318 2 H s 53 -1.632219 4 H s + 103 -1.566837 6 Li px 105 -1.549443 6 Li pz - Vector 27 Occ=0.000000D+00 E=-4.587913D-02 - MO Center= -1.3D+00, -7.4D-01, -1.4D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.558421D-02 + MO Center= -1.3D+00, -7.0D-01, -1.4D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.991018 7 Li s 73 2.871401 5 Li s - 17 1.260348 1 Li pz 15 -1.247952 1 Li px - 132 -0.973769 7 Li px 76 0.940311 5 Li pz - 69 0.480675 5 Li s 127 -0.480009 7 Li s - 53 -0.324278 4 H s 33 0.318454 2 H s + 131 -2.630217 7 Li s 73 2.525250 5 Li s + 17 1.204756 1 Li pz 15 -1.189561 1 Li px + 132 -0.901750 7 Li px 76 0.871993 5 Li pz + 69 0.504219 5 Li s 127 -0.504292 7 Li s + 105 -0.354185 6 Li pz 53 -0.333216 4 H s - Vector 28 Occ=0.000000D+00 E=-4.338215D-02 - MO Center= -1.5D+00, -4.0D-01, -1.4D+00, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.281349D-02 + MO Center= -1.4D+00, -4.1D-01, -1.4D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.234912 6 Li s 73 -7.653357 5 Li s - 131 -7.489742 7 Li s 104 2.383504 6 Li py - 16 1.852729 1 Li py 10 -1.750547 1 Li s - 98 1.737932 6 Li s 103 -1.591960 6 Li px - 105 -1.550876 6 Li pz 14 1.434417 1 Li s + 102 14.441358 6 Li s 73 -7.947349 5 Li s + 131 -7.808086 7 Li s 104 2.416251 6 Li py + 16 1.916242 1 Li py 98 1.874844 6 Li s + 14 1.847756 1 Li s 10 -1.747351 1 Li s + 103 -1.625214 6 Li px 105 -1.583287 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.021174D-02 - MO Center= 5.2D-01, -1.9D+00, 6.9D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.956989D-02 + MO Center= 5.5D-01, -1.9D+00, 6.2D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.554454 5 Li s 131 -4.751205 7 Li s - 76 1.521484 5 Li pz 132 -1.313691 7 Li px - 105 1.263291 6 Li pz 103 -1.185006 6 Li px - 74 -1.146507 5 Li px 134 1.097611 7 Li pz - 33 1.069717 2 H s 53 -0.980807 4 H s + 73 4.587767 5 Li s 131 -4.182402 7 Li s + 76 1.379741 5 Li pz 132 -1.279068 7 Li px + 105 1.137780 6 Li pz 103 -1.111958 6 Li px + 74 -1.018585 5 Li px 33 1.001674 2 H s + 134 0.982112 7 Li pz 53 -0.961527 4 H s - Vector 30 Occ=0.000000D+00 E=-4.006815D-02 + Vector 30 Occ=0.000000D+00 E=-3.929378D-02 MO Center= -1.6D+00, -1.5D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.731558 6 Li s 131 -5.417860 7 Li s - 73 -5.020728 5 Li s 14 3.816387 1 Li s - 16 2.085230 1 Li py 98 1.869681 6 Li s - 132 -1.482919 7 Li px 76 -1.338755 5 Li pz - 15 1.044372 1 Li px 100 1.020263 6 Li py + 102 6.985493 6 Li s 73 -5.203076 5 Li s + 131 -5.212833 7 Li s 14 3.530888 1 Li s + 16 2.020644 1 Li py 98 1.915844 6 Li s + 132 -1.426873 7 Li px 76 -1.386830 5 Li pz + 100 1.031834 6 Li py 15 1.001678 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.658754D-02 - MO Center= 2.1D-01, 3.0D-03, 2.0D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.579506D-02 + MO Center= 1.9D-01, 5.9D-03, 2.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.535538 1 Li s 131 -17.466079 7 Li s - 73 -16.717195 5 Li s 102 13.175781 6 Li s - 133 3.391127 7 Li py 75 3.309013 5 Li py - 134 2.731659 7 Li pz 74 2.560386 5 Li px - 132 -2.553016 7 Li px 76 -2.491262 5 Li pz + 14 21.603278 1 Li s 131 -17.328763 7 Li s + 73 -16.348875 5 Li s 102 12.604363 6 Li s + 133 3.372912 7 Li py 75 3.249770 5 Li py + 134 2.745335 7 Li pz 74 2.543760 5 Li px + 132 -2.479080 7 Li px 76 -2.394152 5 Li pz - Vector 32 Occ=0.000000D+00 E=-3.518829D-02 - MO Center= -1.6D-01, -1.3D+00, -2.6D-01, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.485881D-02 + MO Center= -1.4D-01, -1.3D+00, -2.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.827058 5 Li s 131 -20.387735 7 Li s - 15 -5.176409 1 Li px 17 5.159784 1 Li pz - 75 -3.804648 5 Li py 127 -3.783162 7 Li s - 69 3.756659 5 Li s 133 3.687165 7 Li py - 74 -2.908179 5 Li px 134 2.869345 7 Li pz + 73 20.359606 5 Li s 131 -19.711105 7 Li s + 15 -4.976845 1 Li px 17 4.928946 1 Li pz + 69 3.917925 5 Li s 127 -3.935395 7 Li s + 75 -3.656818 5 Li py 133 3.498299 7 Li py + 74 -2.859783 5 Li px 134 2.783181 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.764259D-02 - MO Center= 2.1D+00, -1.4D+00, 2.2D+00, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.681864D-02 + MO Center= 2.0D+00, -1.3D+00, 2.0D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.958060 1 Li s 102 -41.400213 6 Li s - 103 7.266654 6 Li px 105 7.138333 6 Li pz - 17 5.871648 1 Li pz 15 5.803840 1 Li px - 16 2.598078 1 Li py 104 -2.572527 6 Li py - 10 -2.392069 1 Li s 98 1.897534 6 Li s + 14 41.172179 1 Li s 102 -40.526632 6 Li s + 103 6.898014 6 Li px 105 6.756488 6 Li pz + 17 5.413243 1 Li pz 15 5.335228 1 Li px + 16 3.066018 1 Li py 104 -3.074069 6 Li py + 10 -2.189142 1 Li s 134 2.050558 7 Li pz - Vector 34 Occ=0.000000D+00 E=-2.641702D-02 - MO Center= -3.7D-01, -1.1D+00, -3.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.550070D-02 + MO Center= -1.7D-01, -1.2D+00, -1.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -3.637683 6 Li py 16 3.374441 1 Li py - 15 -2.842845 1 Li px 102 2.773171 6 Li s - 17 -2.744071 1 Li pz 132 2.253431 7 Li px - 76 2.217150 5 Li pz 105 -2.074390 6 Li pz - 103 -2.018902 6 Li px 14 -1.970622 1 Li s + 102 7.918485 6 Li s 14 -6.966256 1 Li s + 15 -3.461421 1 Li px 17 -3.405265 1 Li pz + 104 -3.254873 6 Li py 16 3.041994 1 Li py + 103 -2.942248 6 Li px 105 -2.941748 6 Li pz + 132 2.016086 7 Li px 76 1.985818 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.579939D-02 - MO Center= 5.7D-01, -3.2D-01, 5.2D-01, r^2= 8.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.501665D-02 + MO Center= 5.6D-01, -4.1D-01, 5.1D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.933271 5 Li s 74 -3.863462 5 Li px - 131 -3.781797 7 Li s 134 3.781047 7 Li pz - 105 -3.749871 6 Li pz 103 3.597200 6 Li px - 15 -2.439211 1 Li px 17 2.395458 1 Li pz - 101 1.270948 6 Li pz 99 -1.237039 6 Li px + 105 4.010911 6 Li pz 103 -3.827153 6 Li px + 74 3.602814 5 Li px 134 -3.529685 7 Li pz + 73 -2.224837 5 Li s 15 2.190347 1 Li px + 17 -2.108830 1 Li pz 131 2.078075 7 Li s + 101 -1.229891 6 Li pz 99 1.202024 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.235897D-02 - MO Center= -1.1D+00, 1.4D+00, -1.1D+00, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.126621D-02 + MO Center= -1.2D+00, 8.7D-01, -1.2D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.919287 5 Li s 131 -17.830932 7 Li s - 76 5.272373 5 Li pz 132 -5.254286 7 Li px - 105 3.866533 6 Li pz 103 -3.841621 6 Li px - 75 -2.751953 5 Li py 133 2.713435 7 Li py - 33 -2.542720 2 H s 53 2.522033 4 H s + 73 14.603702 5 Li s 131 -14.576458 7 Li s + 76 5.155471 5 Li pz 132 -5.143880 7 Li px + 105 3.581613 6 Li pz 103 -3.514880 6 Li px + 33 -2.177207 2 H s 53 2.160346 4 H s + 75 -1.929721 5 Li py 133 1.899728 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.138848D-02 - MO Center= -2.5D-01, 4.0D-01, -1.8D-01, r^2= 7.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.067928D-02 + MO Center= -1.5D-01, 1.1D+00, -4.1D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.389703 5 Li s 131 -14.957836 7 Li s - 15 -6.677862 1 Li px 17 6.496552 1 Li pz - 75 -3.606849 5 Li py 133 3.555016 7 Li py - 127 3.530017 7 Li s 69 -3.415728 5 Li s - 74 -3.233269 5 Li px 134 3.179154 7 Li pz + 73 19.409661 5 Li s 131 -18.920649 7 Li s + 15 -6.811588 1 Li px 17 6.605602 1 Li pz + 75 -4.171554 5 Li py 133 4.108143 7 Li py + 74 -3.814810 5 Li px 134 3.769552 7 Li pz + 127 3.531541 7 Li s 69 -3.417394 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.971382D-02 - MO Center= -1.7D+00, 1.6D-01, -1.8D+00, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-1.907339D-02 + MO Center= -1.8D+00, 3.1D-01, -1.9D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.532112 1 Li s 102 -20.247608 6 Li s - 131 -9.939485 7 Li s 73 -9.206725 5 Li s - 17 6.456949 1 Li pz 15 6.262499 1 Li px - 10 4.163278 1 Li s 69 -3.686647 5 Li s - 127 -3.573574 7 Li s 103 3.440467 6 Li px + 14 44.774010 1 Li s 102 -21.223782 6 Li s + 131 -12.142215 7 Li s 73 -11.306741 5 Li s + 17 7.010882 1 Li pz 15 6.803045 1 Li px + 10 4.079360 1 Li s 103 3.519411 6 Li px + 105 3.485764 6 Li pz 69 -3.368413 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.903498D-02 - MO Center= 2.2D-01, -1.8D+00, 2.2D-01, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-1.816460D-02 + MO Center= 3.5D-01, -2.0D+00, 3.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.752794 1 Li s 131 -16.074790 7 Li s - 73 -15.903538 5 Li s 98 -7.553939 6 Li s - 16 6.181890 1 Li py 134 3.891606 7 Li pz - 74 3.824219 5 Li px 15 3.328726 1 Li px - 17 3.330327 1 Li pz 102 -2.850671 6 Li s + 14 29.229527 1 Li s 131 -14.397866 7 Li s + 73 -14.309120 5 Li s 98 -7.505553 6 Li s + 16 5.786864 1 Li py 134 3.652111 7 Li pz + 74 3.606133 5 Li px 99 2.682069 6 Li px + 101 2.646706 6 Li pz 15 2.470727 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.293895D-02 - MO Center= -2.7D-01, -1.6D-01, -2.4D-01, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.259440D-02 + MO Center= -2.9D-01, -1.1D-01, -2.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.220962 6 Li s 14 -25.169214 1 Li s - 10 -8.921484 1 Li s 73 -5.824601 5 Li s - 103 -5.802815 6 Li px 131 -5.772863 7 Li s - 105 -5.702892 6 Li pz 98 4.999543 6 Li s - 15 -3.461622 1 Li px 17 -3.447568 1 Li pz + 102 37.474387 6 Li s 14 -24.485735 1 Li s + 10 -8.942821 1 Li s 73 -6.295391 5 Li s + 131 -6.267046 7 Li s 103 -5.854386 6 Li px + 105 -5.751839 6 Li pz 98 4.885237 6 Li s + 15 -3.406241 1 Li px 17 -3.388932 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.897901D-03 - MO Center= -6.4D-02, -8.3D-01, -3.1D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-7.483913D-03 + MO Center= -8.5D-02, -8.8D-01, -5.0D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.868437 1 Li s 102 -15.280928 6 Li s - 98 -3.605882 6 Li s 15 2.935813 1 Li px - 17 2.889758 1 Li pz 103 2.585401 6 Li px - 105 2.520361 6 Li pz 73 -1.848753 5 Li s - 33 1.811470 2 H s 53 1.801099 4 H s + 14 18.673068 1 Li s 102 -14.864706 6 Li s + 98 -3.540231 6 Li s 15 2.821353 1 Li px + 17 2.778107 1 Li pz 103 2.508379 6 Li px + 105 2.445314 6 Li pz 33 1.866391 2 H s + 53 1.856455 4 H s 43 -1.692377 3 H s - Vector 42 Occ=0.000000D+00 E=-3.073183D-03 - MO Center= -6.0D-01, 1.6D+00, -5.8D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-2.612253D-03 + MO Center= -6.0D-01, 1.5D+00, -5.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.097151 6 Li s 131 -10.731174 7 Li s - 73 -10.622775 5 Li s 14 9.717552 1 Li s - 10 5.027485 1 Li s 98 2.608748 6 Li s - 43 2.560222 3 H s 69 -2.526773 5 Li s - 127 -2.512243 7 Li s 16 2.005850 1 Li py + 102 10.750179 6 Li s 131 -10.690248 7 Li s + 73 -10.574403 5 Li s 14 9.998629 1 Li s + 10 5.091686 1 Li s 98 2.549448 6 Li s + 69 -2.520960 5 Li s 43 2.500965 3 H s + 127 -2.506048 7 Li s 16 2.036679 1 Li py - Vector 43 Occ=0.000000D+00 E= 2.003628D-03 - MO Center= -4.1D-01, -1.2D+00, -4.2D-01, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 2.256016D-03 + MO Center= -4.3D-01, -1.3D+00, -4.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.527511 5 Li s 131 -9.296990 7 Li s - 15 -3.231157 1 Li px 17 3.223189 1 Li pz - 74 -1.294089 5 Li px 33 -1.274568 2 H s - 53 1.273673 4 H s 134 1.258917 7 Li pz - 76 1.251641 5 Li pz 132 -1.216092 7 Li px + 73 9.505160 5 Li s 131 -9.271852 7 Li s + 15 -3.251841 1 Li px 17 3.246272 1 Li pz + 74 -1.293849 5 Li px 33 -1.258233 2 H s + 53 1.256266 4 H s 134 1.257641 7 Li pz + 76 1.235660 5 Li pz 132 -1.199227 7 Li px - Vector 44 Occ=0.000000D+00 E= 6.394368D-03 - MO Center= -3.6D-01, -1.2D+00, -3.6D-01, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 6.540304D-03 + MO Center= -3.6D-01, -1.2D+00, -3.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.444254 5 Li s 131 -12.049004 7 Li s - 33 -5.599359 2 H s 53 5.622793 4 H s - 15 -2.383077 1 Li px 17 2.232095 1 Li pz - 75 -1.881861 5 Li py 133 1.804483 7 Li py - 103 -1.658944 6 Li px 74 -1.587967 5 Li px + 73 12.281007 5 Li s 131 -11.905543 7 Li s + 33 -5.600969 2 H s 53 5.621994 4 H s + 15 -2.364123 1 Li px 17 2.219609 1 Li pz + 75 -1.857324 5 Li py 133 1.784215 7 Li py + 103 -1.639794 6 Li px 74 -1.554124 5 Li px - Vector 45 Occ=0.000000D+00 E= 7.776015D-03 - MO Center= -4.0D-01, 1.1D+00, -4.2D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 8.118453D-03 + MO Center= -4.0D-01, 1.2D+00, -4.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.083244 1 Li s 131 -10.682316 7 Li s - 73 -10.613659 5 Li s 102 -5.138279 6 Li s - 17 3.377748 1 Li pz 15 3.359958 1 Li px - 127 -2.508706 7 Li s 69 -2.446264 5 Li s - 16 2.375789 1 Li py 134 2.162708 7 Li pz + 14 27.730732 1 Li s 73 -10.843742 5 Li s + 131 -10.853210 7 Li s 102 -5.289998 6 Li s + 15 3.453716 1 Li px 17 3.458960 1 Li pz + 127 -2.712719 7 Li s 69 -2.648526 5 Li s + 16 2.472471 1 Li py 134 2.214109 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.023613D-02 - MO Center= -1.5D-01, -4.6D-01, -1.1D-01, r^2= 4.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.048025D-02 + MO Center= -1.2D-01, -4.6D-01, -8.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.928681 1 Li s 127 -5.772340 7 Li s - 14 5.722603 1 Li s 69 -5.714558 5 Li s - 98 -4.822714 6 Li s 102 -3.822527 6 Li s - 11 2.483528 1 Li px 13 2.457155 1 Li pz - 12 1.761374 1 Li py 16 1.748364 1 Li py + 10 6.852170 1 Li s 127 -5.680812 7 Li s + 69 -5.626614 5 Li s 98 -4.980810 6 Li s + 14 4.567209 1 Li s 102 -3.169259 6 Li s + 11 2.468231 1 Li px 13 2.441029 1 Li pz + 12 1.700786 1 Li py 16 1.691605 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.539392D-02 - MO Center= 3.5D-01, -1.5D+00, 5.0D-01, r^2= 4.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.570557D-02 + MO Center= 3.5D-01, -1.5D+00, 4.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.291882 6 Li s 73 -12.167736 5 Li s - 131 -10.949528 7 Li s 98 -7.057686 6 Li s - 105 -3.231756 6 Li pz 103 -3.185695 6 Li px - 76 -2.919131 5 Li pz 104 2.845447 6 Li py - 132 -2.676658 7 Li px 53 2.634051 4 H s + 102 25.444780 6 Li s 73 -12.448667 5 Li s + 131 -11.247641 7 Li s 98 -7.054849 6 Li s + 105 -3.228405 6 Li pz 103 -3.185548 6 Li px + 76 -2.968270 5 Li pz 104 2.870076 6 Li py + 132 -2.728084 7 Li px 53 2.642380 4 H s - Vector 48 Occ=0.000000D+00 E= 1.614186D-02 - MO Center= -1.6D-01, 7.0D-01, -3.6D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.644301D-02 + MO Center= -1.6D-01, 6.8D-01, -3.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.682381 7 Li s 73 -9.219548 5 Li s - 69 2.734865 5 Li s 127 -2.728352 7 Li s - 132 2.217794 7 Li px 134 -2.152813 7 Li pz - 74 2.064669 5 Li px 76 -1.912530 5 Li pz - 102 -1.591214 6 Li s 103 1.318048 6 Li px + 131 10.771000 7 Li s 73 -9.303306 5 Li s + 69 2.722855 5 Li s 127 -2.724997 7 Li s + 132 2.241588 7 Li px 134 -2.176727 7 Li pz + 74 2.084570 5 Li px 76 -1.937370 5 Li pz + 102 -1.573652 6 Li s 103 1.318246 6 Li px - Vector 49 Occ=0.000000D+00 E= 2.299885D-02 - MO Center= -9.1D-01, -1.6D+00, -8.3D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.326705D-02 + MO Center= -9.2D-01, -1.6D+00, -8.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.174822 6 Li s 131 -12.069058 7 Li s - 14 11.869762 1 Li s 73 -11.409739 5 Li s - 98 -9.127039 6 Li s 33 3.348398 2 H s - 53 3.258360 4 H s 10 2.338136 1 Li s - 99 2.220125 6 Li px 101 2.181616 6 Li pz + 102 12.277168 6 Li s 131 -12.027478 7 Li s + 14 11.627573 1 Li s 73 -11.337745 5 Li s + 98 -9.068645 6 Li s 33 3.301394 2 H s + 53 3.208801 4 H s 10 2.434273 1 Li s + 99 2.221208 6 Li px 101 2.182226 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.622975D-02 - MO Center= -1.5D-01, -5.7D-01, -2.6D-01, r^2= 4.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.643628D-02 + MO Center= -1.5D-01, -5.6D-01, -2.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.512774 5 Li s 131 -24.414378 7 Li s - 17 5.085324 1 Li pz 15 -4.898469 1 Li px - 75 -4.067101 5 Li py 133 4.001876 7 Li py - 134 3.364845 7 Li pz 74 -3.307733 5 Li px - 69 -3.225023 5 Li s 105 3.179730 6 Li pz + 73 24.830786 5 Li s 131 -24.723213 7 Li s + 17 5.158015 1 Li pz 15 -4.966625 1 Li px + 75 -4.118683 5 Li py 133 4.051393 7 Li py + 134 3.412254 7 Li pz 74 -3.355789 5 Li px + 69 -3.223836 5 Li s 105 3.212049 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.141105D-02 - MO Center= -3.3D-01, -8.3D-01, -3.6D-01, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.147423D-02 + MO Center= -3.2D-01, -8.1D-01, -3.5D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.415117 1 Li s 102 -15.442412 6 Li s - 73 -8.622286 5 Li s 131 -8.344388 7 Li s - 10 -6.192409 1 Li s 15 4.507620 1 Li px - 17 4.395937 1 Li pz 53 3.725312 4 H s - 33 3.658385 2 H s 103 2.898648 6 Li px + 14 33.367876 1 Li s 102 -15.156772 6 Li s + 73 -8.749584 5 Li s 131 -8.457629 7 Li s + 10 -6.096060 1 Li s 15 4.480116 1 Li px + 17 4.365847 1 Li pz 53 3.769440 4 H s + 33 3.701746 2 H s 103 2.856665 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.484925D-02 - MO Center= 3.2D-01, -4.0D-01, 2.7D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.502808D-02 + MO Center= 3.3D-01, -4.0D-01, 2.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.240154 6 Li pz 103 2.179357 6 Li px - 69 2.117044 5 Li s 127 -2.054614 7 Li s - 101 2.032666 6 Li pz 99 -1.967972 6 Li px - 72 1.676286 5 Li pz 128 -1.655707 7 Li px - 74 -1.387936 5 Li px 15 -1.333895 1 Li px + 105 -2.281144 6 Li pz 103 2.219959 6 Li px + 69 2.134294 5 Li s 127 -2.071919 7 Li s + 101 2.041156 6 Li pz 99 -1.976426 6 Li px + 72 1.673760 5 Li pz 128 -1.653315 7 Li px + 74 -1.387852 5 Li px 134 1.337902 7 Li pz - Vector 53 Occ=0.000000D+00 E= 4.005489D-02 - MO Center= 8.8D-02, -4.3D-01, 8.2D-02, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.019441D-02 + MO Center= 9.2D-02, -4.3D-01, 8.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.000337 6 Li s 14 5.668931 1 Li s - 69 -5.671459 5 Li s 127 -5.682974 7 Li s - 98 5.074689 6 Li s 53 3.319669 4 H s - 33 3.285682 2 H s 100 2.880124 6 Li py - 72 -2.560567 5 Li pz 128 -2.561609 7 Li px + 102 6.078444 6 Li s 69 5.690891 5 Li s + 127 5.702842 7 Li s 14 -5.407330 1 Li s + 98 -5.066861 6 Li s 53 -3.312868 4 H s + 33 -3.279417 2 H s 100 -2.882141 6 Li py + 72 2.567722 5 Li pz 128 2.568712 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.842154D-02 - MO Center= -6.4D-01, -1.3D+00, -6.3D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.847404D-02 + MO Center= -6.5D-01, -1.3D+00, -6.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.018201 1 Li s 10 -12.339829 1 Li s - 73 -8.154306 5 Li s 131 -8.165913 7 Li s - 98 4.909297 6 Li s 69 4.847816 5 Li s - 127 4.866200 7 Li s 33 -4.298990 2 H s - 53 -4.280951 4 H s 102 -3.938101 6 Li s + 14 21.433268 1 Li s 10 -12.374202 1 Li s + 73 -8.284150 5 Li s 131 -8.298638 7 Li s + 98 4.907340 6 Li s 69 4.838546 5 Li s + 127 4.857131 7 Li s 33 -4.272770 2 H s + 53 -4.254191 4 H s 102 -4.085045 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.396116D-02 - MO Center= -2.3D-01, 7.7D-01, -2.2D-01, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.369729D-02 + MO Center= -1.9D-01, 7.9D-01, -1.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.900675 6 Li s 14 23.572907 1 Li s - 150 4.422593 8 H s 43 -4.353664 3 H s - 103 4.156194 6 Li px 15 4.081899 1 Li px - 105 4.098517 6 Li pz 17 4.049391 1 Li pz - 98 2.892268 6 Li s 42 2.077401 3 H s + 102 -25.850267 6 Li s 14 24.512565 1 Li s + 150 4.471384 8 H s 43 -4.431387 3 H s + 103 4.304912 6 Li px 105 4.245745 6 Li pz + 15 4.211149 1 Li px 17 4.177614 1 Li pz + 98 2.741775 6 Li s 42 2.088851 3 H s - Vector 56 Occ=0.000000D+00 E= 6.330244D-02 + Vector 56 Occ=0.000000D+00 E= 6.337543D-02 MO Center= -8.9D-01, -1.2D+00, -8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.132283 7 Li s 69 -2.993662 5 Li s - 11 2.804993 1 Li px 13 -2.539326 1 Li pz - 102 -2.279681 6 Li s 17 2.058472 1 Li pz - 14 1.966308 1 Li s 130 -1.752935 7 Li pz - 15 -1.661288 1 Li px 73 1.594756 5 Li s + 127 4.156715 7 Li s 69 -3.041170 5 Li s + 11 2.807490 1 Li px 13 -2.550415 1 Li pz + 102 -2.125825 6 Li s 17 2.081582 1 Li pz + 14 1.829292 1 Li s 130 -1.759677 7 Li pz + 15 -1.722952 1 Li px 73 1.712968 5 Li s - Vector 57 Occ=0.000000D+00 E= 6.363637D-02 - MO Center= -5.8D-01, -2.8D-01, -6.9D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.372803D-02 + MO Center= -6.1D-01, -3.5D-01, -7.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.197484 6 Li s 14 -14.690618 1 Li s - 98 4.803806 6 Li s 69 -4.502671 5 Li s - 43 3.778088 3 H s 127 -3.218990 7 Li s - 150 -2.840722 8 H s 105 -2.284443 6 Li pz - 103 -2.226450 6 Li px 12 2.054274 1 Li py + 102 15.686370 6 Li s 14 -14.251263 1 Li s + 98 4.924601 6 Li s 69 -4.530950 5 Li s + 43 3.658381 3 H s 127 -3.285565 7 Li s + 150 -2.710982 8 H s 105 -2.192471 6 Li pz + 103 -2.136680 6 Li px 12 2.101528 1 Li py - Vector 58 Occ=0.000000D+00 E= 6.615211D-02 - MO Center= -1.7D-02, -7.5D-02, 7.4D-02, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.640834D-02 + MO Center= -1.9D-02, -7.4D-02, 6.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.124761 5 Li s 131 -8.991667 7 Li s - 33 -4.714346 2 H s 53 4.674627 4 H s - 127 4.498770 7 Li s 69 -4.196361 5 Li s - 134 1.985691 7 Li pz 74 -1.920185 5 Li px - 76 1.697541 5 Li pz 132 -1.626930 7 Li px + 73 9.223030 5 Li s 131 -9.092532 7 Li s + 33 -4.718549 2 H s 53 4.681365 4 H s + 127 4.487485 7 Li s 69 -4.196482 5 Li s + 134 2.002078 7 Li pz 74 -1.938995 5 Li px + 76 1.722210 5 Li pz 132 -1.654488 7 Li px - Vector 59 Occ=0.000000D+00 E= 7.215037D-02 + Vector 59 Occ=0.000000D+00 E= 7.226151D-02 MO Center= -3.3D-01, -5.8D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.977504 1 Li s 102 -10.076976 6 Li s - 10 9.681060 1 Li s 33 -3.982257 2 H s - 53 -3.949720 4 H s 11 2.763313 1 Li px - 13 2.667760 1 Li pz 12 2.221975 1 Li py - 98 -2.107230 6 Li s 69 -2.056026 5 Li s + 14 13.046140 1 Li s 102 -10.193246 6 Li s + 10 9.703856 1 Li s 33 -4.007504 2 H s + 53 -3.974463 4 H s 11 2.772440 1 Li px + 13 2.677455 1 Li pz 12 2.224488 1 Li py + 98 -2.107346 6 Li s 69 -2.042041 5 Li s - Vector 60 Occ=0.000000D+00 E= 8.346133D-02 - MO Center= 2.4D-01, -5.9D-01, 2.3D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.349761D-02 + MO Center= 2.4D-01, -5.8D-01, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.392119 1 Li s 98 -7.182491 6 Li s - 53 7.045308 4 H s 33 6.986854 2 H s - 131 -4.084465 7 Li s 73 -4.003912 5 Li s - 69 -2.779902 5 Li s 127 -2.752047 7 Li s - 99 2.172275 6 Li px 101 2.173778 6 Li pz + 14 9.443147 1 Li s 98 -7.178428 6 Li s + 53 7.023873 4 H s 33 6.965056 2 H s + 131 -4.118880 7 Li s 73 -4.038024 5 Li s + 69 -2.820199 5 Li s 127 -2.791383 7 Li s + 99 2.173437 6 Li px 101 2.175096 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.209914D-01 + Vector 61 Occ=0.000000D+00 E= 1.211069D-01 MO Center= -1.4D-01, -3.6D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.486224 6 Li s 131 -1.257703 7 Li s - 73 -1.221394 5 Li s 14 1.036114 1 Li s - 94 1.008620 6 Li s 32 -0.950766 2 H s - 52 -0.954157 4 H s 6 0.846088 1 Li s - 143 0.808616 7 Li dxz 85 0.798612 5 Li dxz + 102 1.509447 6 Li s 131 -1.245349 7 Li s + 73 -1.208669 5 Li s 94 1.004769 6 Li s + 14 0.987308 1 Li s 32 -0.952487 2 H s + 52 -0.955855 4 H s 6 0.848346 1 Li s + 143 0.809822 7 Li dxz 85 0.799651 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.249748D-01 + Vector 62 Occ=0.000000D+00 E= 1.250586D-01 MO Center= -3.0D-01, -3.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.235608 1 Li s 14 2.101279 1 Li s - 98 -1.563909 6 Li s 150 -1.082268 8 H s - 69 -1.046494 5 Li s 127 -1.030922 7 Li s - 43 1.025709 3 H s 11 0.836354 1 Li px - 13 0.806973 1 Li pz 12 0.716442 1 Li py + 10 3.238771 1 Li s 14 2.120683 1 Li s + 98 -1.568789 6 Li s 150 -1.080971 8 H s + 69 -1.044749 5 Li s 43 1.027193 3 H s + 127 -1.029196 7 Li s 11 0.837366 1 Li px + 13 0.808061 1 Li pz 12 0.714821 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.279002D-01 - MO Center= -2.1D-01, 2.5D-01, -3.1D-01, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.279233D-01 + MO Center= -2.0D-01, 2.5D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.727857 5 Li dyz 142 -0.719592 7 Li dxy - 131 -0.700385 7 Li s 73 0.684067 5 Li s - 83 -0.391942 5 Li dxx 84 0.383888 5 Li dxy - 143 0.366880 7 Li dxz 146 0.367586 7 Li dzz - 33 0.364110 2 H s 85 -0.358310 5 Li dxz + 87 0.731207 5 Li dyz 142 -0.722819 7 Li dxy + 131 -0.714765 7 Li s 73 0.698323 5 Li s + 83 -0.389618 5 Li dxx 33 0.382437 2 H s + 84 0.381622 5 Li dxy 143 0.368058 7 Li dxz + 146 0.365171 7 Li dzz 85 -0.359835 5 Li dxz - Vector 64 Occ=0.000000D+00 E= 1.406883D-01 + Vector 64 Occ=0.000000D+00 E= 1.407959D-01 MO Center= 1.3D-01, -5.9D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.247258 2 H s 53 -3.234374 4 H s - 13 -0.787160 1 Li pz 11 0.764076 1 Li px - 52 0.681154 4 H s 32 -0.659749 2 H s - 116 0.649054 6 Li dyz 113 -0.636546 6 Li dxy - 144 -0.523627 7 Li dyy 86 0.517225 5 Li dyy + 33 3.248325 2 H s 53 -3.235436 4 H s + 13 -0.788962 1 Li pz 11 0.765769 1 Li px + 52 0.680018 4 H s 32 -0.658488 2 H s + 116 0.649186 6 Li dyz 113 -0.636680 6 Li dxy + 144 -0.523380 7 Li dyy 86 0.516935 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.642297D-01 - MO Center= -2.7D-01, -4.2D-01, -1.0D-01, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.642440D-01 + MO Center= -2.7D-01, -4.2D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.441396 2 H s 53 -2.156721 4 H s - 73 -1.160805 5 Li s 131 0.938178 7 Li s - 145 0.781392 7 Li dyz 84 -0.726394 5 Li dxy - 9 -0.655712 1 Li pz 7 0.650982 1 Li px - 144 -0.592955 7 Li dyy 123 -0.589469 7 Li s + 33 2.434937 2 H s 53 -2.158748 4 H s + 73 -1.160438 5 Li s 131 0.943488 7 Li s + 145 0.781180 7 Li dyz 84 -0.728760 5 Li dxy + 9 -0.657664 1 Li pz 7 0.652469 1 Li px + 123 -0.589752 7 Li s 144 -0.591670 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.665923D-01 - MO Center= 6.6D-02, -6.1D-01, -9.7D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.666902D-01 + MO Center= 6.3D-02, -6.1D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.923197 1 Li s 53 2.586509 4 H s - 33 2.357323 2 H s 14 2.338170 1 Li s - 69 -2.158926 5 Li s 127 -2.139364 7 Li s - 131 -2.023989 7 Li s 73 -1.894344 5 Li s - 102 1.720039 6 Li s 12 1.314030 1 Li py + 10 2.938436 1 Li s 53 2.584207 4 H s + 14 2.354865 1 Li s 33 2.363773 2 H s + 69 -2.175192 5 Li s 127 -2.156059 7 Li s + 131 -2.033343 7 Li s 73 -1.907467 5 Li s + 102 1.727913 6 Li s 12 1.320161 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.801197D-01 + Vector 67 Occ=0.000000D+00 E= 1.802430D-01 MO Center= -3.0D-01, 1.5D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.141905 5 Li s 131 -2.122555 7 Li s - 33 -0.971391 2 H s 53 0.964804 4 H s - 145 0.815333 7 Li dyz 84 -0.796959 5 Li dxy - 85 -0.740253 5 Li dxz 143 0.730960 7 Li dxz - 86 -0.625988 5 Li dyy 144 0.626062 7 Li dyy + 73 2.148881 5 Li s 131 -2.129351 7 Li s + 33 -0.949044 2 H s 53 0.942416 4 H s + 145 0.819715 7 Li dyz 84 -0.801275 5 Li dxy + 85 -0.734823 5 Li dxz 143 0.725501 7 Li dxz + 86 -0.626390 5 Li dyy 144 0.626414 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.967808D-01 - MO Center= 8.5D-02, -6.4D-01, 7.7D-02, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.968283D-01 + MO Center= 8.3D-02, -6.3D-01, 7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.098369 2 H s 53 -3.050306 4 H s - 73 -1.080361 5 Li s 131 1.055756 7 Li s - 127 0.909150 7 Li s 69 -0.903480 5 Li s - 85 0.854742 5 Li dxz 143 -0.851628 7 Li dxz - 101 -0.749012 6 Li pz 99 0.743096 6 Li px + 33 3.105033 2 H s 53 -3.057195 4 H s + 73 -1.096237 5 Li s 131 1.071358 7 Li s + 127 0.911364 7 Li s 69 -0.905272 5 Li s + 85 0.860537 5 Li dxz 143 -0.857449 7 Li dxz + 101 -0.749515 6 Li pz 99 0.743670 6 Li px - Vector 69 Occ=0.000000D+00 E= 2.083415D-01 - MO Center= 5.6D-02, -6.1D-01, 4.7D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.085382D-01 + MO Center= 5.8D-02, -6.1D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.828910 2 H s 53 1.835153 4 H s - 102 1.750161 6 Li s 14 -1.127049 1 Li s - 69 -1.126662 5 Li s 127 -1.123630 7 Li s - 94 -1.092059 6 Li s 26 0.828673 1 Li dxz - 95 0.831246 6 Li px 97 0.818203 6 Li pz + 33 1.827910 2 H s 53 1.834248 4 H s + 102 1.757986 6 Li s 69 -1.138401 5 Li s + 14 -1.132020 1 Li s 127 -1.135236 7 Li s + 94 -1.096169 6 Li s 26 0.833150 1 Li dxz + 95 0.834047 6 Li px 97 0.821021 6 Li pz - Vector 70 Occ=0.000000D+00 E= 2.145723D-01 - MO Center= 6.7D-02, -9.3D-01, 6.3D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.146763D-01 + MO Center= 6.3D-02, -9.3D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.051293 1 Li s 53 3.032122 4 H s - 33 3.013109 2 H s 10 2.576914 1 Li s - 98 -2.357490 6 Li s 127 -1.965933 7 Li s - 69 -1.955153 5 Li s 131 -1.626727 7 Li s - 73 -1.609921 5 Li s 114 1.337931 6 Li dxz + 14 3.044267 1 Li s 53 3.000153 4 H s + 33 2.982114 2 H s 10 2.615142 1 Li s + 98 -2.331108 6 Li s 127 -1.977177 7 Li s + 69 -1.966273 5 Li s 131 -1.609762 7 Li s + 73 -1.593441 5 Li s 114 1.335158 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.240287D-01 - MO Center= -1.7D-01, -1.0D+00, -1.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.240752D-01 + MO Center= -1.6D-01, -1.0D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.228519 6 Li s 98 3.907684 6 Li s - 10 2.615879 1 Li s 69 -2.145310 5 Li s - 127 -2.048493 7 Li s 73 1.560317 5 Li s - 33 -1.539437 2 H s 131 1.347528 7 Li s - 14 1.253879 1 Li s 95 -1.191623 6 Li px + 102 -4.273115 6 Li s 98 3.949312 6 Li s + 10 2.644927 1 Li s 69 -2.141019 5 Li s + 127 -2.045894 7 Li s 33 -1.587755 2 H s + 73 1.588343 5 Li s 131 1.378372 7 Li s + 14 1.234557 1 Li s 53 -1.209160 4 H s - Vector 72 Occ=0.000000D+00 E= 2.247181D-01 + Vector 72 Occ=0.000000D+00 E= 2.247701D-01 MO Center= -8.4D-01, -1.3D+00, -8.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.802053 4 H s 33 -1.303321 2 H s - 29 1.181087 1 Li dzz 24 -1.158720 1 Li dxx - 131 -1.022688 7 Li s 52 0.866136 4 H s - 28 -0.678627 1 Li dyz 73 0.611327 5 Li s - 127 0.610708 7 Li s 98 -0.541775 6 Li s + 53 1.804930 4 H s 33 -1.301199 2 H s + 29 1.181876 1 Li dzz 24 -1.161475 1 Li dxx + 131 -1.030523 7 Li s 52 0.872241 4 H s + 28 -0.675305 1 Li dyz 73 0.620874 5 Li s + 127 0.605124 7 Li s 32 -0.533054 2 H s - Vector 73 Occ=0.000000D+00 E= 2.331097D-01 - MO Center= 8.5D-02, -7.6D-01, 7.3D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.331528D-01 + MO Center= 8.1D-02, -7.6D-01, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.346518 1 Li s 33 4.407324 2 H s - 53 4.367779 4 H s 98 -4.273539 6 Li s - 10 -4.033645 1 Li s 73 -2.482508 5 Li s - 32 2.465907 2 H s 52 2.401766 4 H s - 131 -2.401112 7 Li s 7 -1.393865 1 Li px + 14 5.400291 1 Li s 33 4.409782 2 H s + 53 4.369591 4 H s 98 -4.247921 6 Li s + 10 -4.006642 1 Li s 73 -2.489410 5 Li s + 32 2.469143 2 H s 52 2.404410 4 H s + 131 -2.406801 7 Li s 7 -1.403438 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.642115D-01 + Vector 74 Occ=0.000000D+00 E= 2.642706D-01 MO Center= -6.9D-01, -8.2D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.574674 1 Li s 131 -1.915917 7 Li s - 73 -1.823144 5 Li s 98 1.782490 6 Li s - 10 -1.712504 1 Li s 27 1.020538 1 Li dyy - 145 0.788799 7 Li dyz 84 0.776382 5 Li dxy - 102 -0.748818 6 Li s 26 0.743669 1 Li dxz + 14 4.594130 1 Li s 131 -1.910435 7 Li s + 73 -1.819956 5 Li s 98 1.775846 6 Li s + 10 -1.705212 1 Li s 27 1.018539 1 Li dyy + 145 0.792004 7 Li dyz 84 0.779697 5 Li dxy + 102 -0.777927 6 Li s 26 0.745678 1 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.684125D-01 + Vector 75 Occ=0.000000D+00 E= 2.685575D-01 MO Center= 4.7D-01, -6.4D-01, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.396892 5 Li s 127 -3.325583 7 Li s - 73 -3.177588 5 Li s 131 3.144130 7 Li s - 53 -2.136694 4 H s 52 -2.014444 4 H s - 33 1.977451 2 H s 32 1.864648 2 H s - 87 -1.504885 5 Li dyz 142 1.428176 7 Li dxy + 69 3.405371 5 Li s 127 -3.332490 7 Li s + 73 -3.214441 5 Li s 131 3.182487 7 Li s + 53 -2.137790 4 H s 52 -2.032299 4 H s + 33 1.978791 2 H s 32 1.881774 2 H s + 87 -1.508289 5 Li dyz 65 1.427327 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.765272D-01 - MO Center= 2.0D-02, -5.7D-01, 1.1D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.766443D-01 + MO Center= 2.3D-02, -5.7D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.695875 1 Li s 32 -3.118003 2 H s - 98 -2.960956 6 Li s 52 -2.944082 4 H s - 14 2.915817 1 Li s 102 -2.583817 6 Li s - 127 2.174991 7 Li s 33 -2.146033 2 H s - 53 -2.017745 4 H s 69 1.951742 5 Li s + 10 3.675205 1 Li s 32 -3.126590 2 H s + 98 -2.985498 6 Li s 52 -2.950973 4 H s + 14 2.933213 1 Li s 102 -2.585943 6 Li s + 127 2.193887 7 Li s 33 -2.134616 2 H s + 53 -2.006007 4 H s 69 1.970374 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.051930D-01 - MO Center= -1.7D-02, -8.5D-02, 4.9D-02, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.050233D-01 + MO Center= -1.5D-02, -8.2D-02, 4.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.428470 7 Li s 73 5.398163 5 Li s - 32 -4.744212 2 H s 52 4.691960 4 H s - 53 2.731813 4 H s 33 -2.709842 2 H s - 123 2.641840 7 Li s 65 -2.531152 5 Li s - 125 -2.143535 7 Li py 67 2.083520 5 Li py + 131 -5.438180 7 Li s 73 5.410620 5 Li s + 32 -4.734130 2 H s 52 4.688413 4 H s + 53 2.717630 4 H s 33 -2.695008 2 H s + 123 2.639263 7 Li s 65 -2.534440 5 Li s + 125 -2.146034 7 Li py 67 2.089814 5 Li py - Vector 78 Occ=0.000000D+00 E= 3.100549D-01 - MO Center= -1.8D-01, -2.0D-01, -2.2D-01, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.101296D-01 + MO Center= -1.8D-01, -2.0D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.036954 1 Li s 14 -3.749725 1 Li s - 98 -3.485610 6 Li s 102 2.998563 6 Li s - 94 -2.728835 6 Li s 69 -2.616632 5 Li s - 127 -2.561258 7 Li s 52 2.353464 4 H s - 32 2.080002 2 H s 65 -2.058069 5 Li s + 10 6.071235 1 Li s 14 -3.856146 1 Li s + 98 -3.510964 6 Li s 102 3.093788 6 Li s + 94 -2.746301 6 Li s 69 -2.612723 5 Li s + 127 -2.561621 7 Li s 52 2.344619 4 H s + 32 2.083539 2 H s 65 -2.054869 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.295991D-01 - MO Center= 3.0D-01, -1.6D-01, 2.8D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.297283D-01 + MO Center= 3.0D-01, -2.2D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.880406 6 Li s 14 -8.400183 1 Li s - 94 -3.332491 6 Li s 98 -2.842493 6 Li s - 95 2.464199 6 Li px 97 2.458564 6 Li pz - 7 2.000876 1 Li px 9 2.002995 1 Li pz - 114 -1.776935 6 Li dxz 26 1.704474 1 Li dxz + 102 12.190538 6 Li s 14 -8.709509 1 Li s + 94 -3.365443 6 Li s 98 -2.900151 6 Li s + 95 2.502851 6 Li px 97 2.493150 6 Li pz + 7 2.051982 1 Li px 9 2.046564 1 Li pz + 114 -1.813394 6 Li dxz 26 1.772836 1 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.318939D-01 - MO Center= -6.8D-01, -7.4D-01, -7.1D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.319678D-01 + MO Center= -6.7D-01, -7.4D-01, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.292192 5 Li s 131 -2.226481 7 Li s - 69 -1.818155 5 Li s 127 1.757785 7 Li s - 28 -1.648417 1 Li dyz 25 1.625105 1 Li dxy - 52 -1.351617 4 H s 32 1.296328 2 H s - 7 1.274558 1 Li px 9 -1.107059 1 Li pz + 73 2.310484 5 Li s 131 -2.229529 7 Li s + 69 -1.813855 5 Li s 127 1.752341 7 Li s + 28 -1.650407 1 Li dyz 25 1.627356 1 Li dxy + 52 -1.372723 4 H s 32 1.311113 2 H s + 7 1.272024 1 Li px 9 -1.122083 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.366234D-01 - MO Center= -1.5D-01, 1.5D-01, -1.3D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.368303D-01 + MO Center= -1.6D-01, 2.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.513473 1 Li s 102 -5.328986 6 Li s - 98 1.935810 6 Li s 26 -1.862323 1 Li dxz - 32 1.443126 2 H s 52 1.271184 4 H s - 94 1.273227 6 Li s 114 1.119718 6 Li dxz - 9 -1.104879 1 Li pz 7 -0.996080 1 Li px + 14 5.321592 1 Li s 102 -5.027272 6 Li s + 98 1.852242 6 Li s 26 -1.810391 1 Li dxz + 32 1.470907 2 H s 52 1.300812 4 H s + 94 1.178539 6 Li s 114 1.069723 6 Li dxz + 9 -1.050863 1 Li pz 7 -0.942659 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.442649D-01 - MO Center= -4.1D-01, 3.6D-01, -3.5D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.442934D-01 + MO Center= -4.1D-01, 3.7D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.682161 1 Li s 102 -9.519842 6 Li s - 98 2.963816 6 Li s 123 -2.212358 7 Li s - 65 -2.197602 5 Li s 127 -1.810797 7 Li s - 69 -1.799888 5 Li s 6 -1.754245 1 Li s - 95 -1.621231 6 Li px 94 1.567919 6 Li s + 14 10.675371 1 Li s 102 -9.470927 6 Li s + 98 2.934023 6 Li s 123 -2.208248 7 Li s + 65 -2.193804 5 Li s 127 -1.809025 7 Li s + 69 -1.798093 5 Li s 6 -1.747231 1 Li s + 95 -1.607952 6 Li px 97 -1.544784 6 Li pz - Vector 83 Occ=0.000000D+00 E= 3.536402D-01 - MO Center= 2.0D-01, 2.9D-01, 1.4D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.538016D-01 + MO Center= 2.0D-01, 2.8D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.790907 5 Li s 131 -4.812787 7 Li s - 32 2.645387 2 H s 52 -2.628066 4 H s - 33 2.295879 2 H s 53 -2.304208 4 H s - 97 -1.541706 6 Li pz 95 1.511930 6 Li px - 86 1.371749 5 Li dyy 144 -1.346414 7 Li dyy + 73 4.824038 5 Li s 131 -4.847415 7 Li s + 32 2.652033 2 H s 52 -2.635052 4 H s + 33 2.291852 2 H s 53 -2.299432 4 H s + 97 -1.543596 6 Li pz 95 1.514179 6 Li px + 86 1.373751 5 Li dyy 144 -1.348648 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.628859D-01 + Vector 84 Occ=0.000000D+00 E= 3.629791D-01 MO Center= -4.6D-01, 7.5D-02, -4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.687798 5 Li s 131 -6.649000 7 Li s - 65 -2.208752 5 Li s 123 2.115000 7 Li s - 69 -1.863544 5 Li s 127 1.671602 7 Li s - 17 1.530004 1 Li pz 15 -1.488984 1 Li px - 75 -1.204268 5 Li py 133 1.193270 7 Li py + 73 6.675273 5 Li s 131 -6.648459 7 Li s + 65 -2.208891 5 Li s 123 2.117420 7 Li s + 69 -1.865625 5 Li s 127 1.678068 7 Li s + 17 1.530211 1 Li pz 15 -1.489065 1 Li px + 75 -1.203271 5 Li py 133 1.193781 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.640992D-01 - MO Center= 6.7D-01, -1.1D+00, 6.8D-01, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 3.642955D-01 + MO Center= 6.6D-01, -1.0D+00, 6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.568283 1 Li s 102 -2.794122 6 Li s - 6 2.132113 1 Li s 127 -1.878332 7 Li s - 69 -1.744246 5 Li s 131 1.506564 7 Li s - 26 1.418691 1 Li dxz 112 -1.412975 6 Li dxx - 117 -1.406856 6 Li dzz 114 -1.146230 6 Li dxz + 10 3.649047 1 Li s 102 -2.591324 6 Li s + 6 2.168643 1 Li s 127 -1.933323 7 Li s + 69 -1.807207 5 Li s 131 1.428122 7 Li s + 26 1.419229 1 Li dxz 112 -1.414971 6 Li dxx + 117 -1.408707 6 Li dzz 114 -1.146307 6 Li dxz - Vector 86 Occ=0.000000D+00 E= 3.694228D-01 - MO Center= 1.7D-02, 1.7D+00, 1.1D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.692075D-01 + MO Center= 3.1D-02, 1.7D+00, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.120152 6 Li s 73 -3.208075 5 Li s - 131 -3.202923 7 Li s 69 -2.036424 5 Li s - 127 -2.040305 7 Li s 43 1.813307 3 H s - 10 1.509648 1 Li s 42 -1.386570 3 H s - 123 -1.368820 7 Li s 65 -1.360198 5 Li s + 102 5.110527 6 Li s 73 -3.390665 5 Li s + 131 -3.383312 7 Li s 69 -1.977148 5 Li s + 127 -1.981307 7 Li s 43 1.809091 3 H s + 14 1.475891 1 Li s 42 -1.388137 3 H s + 10 1.362875 1 Li s 123 -1.350667 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.775499D-01 - MO Center= -3.1D-01, -5.6D-01, -3.2D-01, r^2= 1.4D+01 + Vector 87 Occ=0.000000D+00 E= 3.775299D-01 + MO Center= -3.2D-01, -6.2D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.705045 1 Li s 73 -4.964404 5 Li s - 131 -4.892244 7 Li s 94 -2.631273 6 Li s - 102 -2.583652 6 Li s 98 -1.712671 6 Li s - 16 1.668024 1 Li py 112 1.501017 6 Li dxx - 117 1.506310 6 Li dzz 115 1.415768 6 Li dyy + 14 12.780380 1 Li s 73 -4.959975 5 Li s + 131 -4.885520 7 Li s 94 -2.657832 6 Li s + 102 -2.660991 6 Li s 98 -1.749073 6 Li s + 16 1.678753 1 Li py 112 1.516077 6 Li dxx + 117 1.521871 6 Li dzz 115 1.437635 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.805580D-01 - MO Center= -1.1D+00, -1.3D+00, -9.3D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.805759D-01 + MO Center= -1.0D+00, -1.3D+00, -9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.845647 1 Li s 10 -3.998858 1 Li s - 73 -4.017059 5 Li s 131 -3.833787 7 Li s - 6 -3.280246 1 Li s 27 1.814286 1 Li dyy - 24 1.683065 1 Li dxx 29 1.666847 1 Li dzz - 69 1.449606 5 Li s 127 1.418476 7 Li s + 14 8.696264 1 Li s 10 -3.982071 1 Li s + 73 -3.947835 5 Li s 131 -3.772850 7 Li s + 6 -3.259836 1 Li s 27 1.806228 1 Li dyy + 24 1.676637 1 Li dxx 29 1.660930 1 Li dzz + 69 1.451662 5 Li s 127 1.422137 7 Li s - Vector 89 Occ=0.000000D+00 E= 3.820016D-01 - MO Center= 2.5D-01, -6.3D-01, 1.3D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 3.820684D-01 + MO Center= 2.4D-01, -6.3D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.649208 7 Li s 73 -2.324591 5 Li s - 33 1.580775 2 H s 53 -1.487181 4 H s - 126 0.900201 7 Li pz 66 -0.892835 5 Li px - 132 0.628359 7 Li px 9 0.623983 1 Li pz - 76 -0.605999 5 Li pz 127 -0.584731 7 Li s + 131 2.654585 7 Li s 73 -2.347120 5 Li s + 33 1.582513 2 H s 53 -1.491401 4 H s + 126 0.902794 7 Li pz 66 -0.895285 5 Li px + 9 0.627862 1 Li pz 132 0.628917 7 Li px + 76 -0.608215 5 Li pz 127 -0.586611 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.103851D-01 - MO Center= 5.3D-01, -1.5D+00, 5.2D-01, r^2= 9.0D+00 + Vector 90 Occ=0.000000D+00 E= 4.103950D-01 + MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.784483 2 H s 52 2.703755 4 H s - 14 -2.194065 1 Li s 73 1.740773 5 Li s - 131 1.696092 7 Li s 95 1.429008 6 Li px - 102 -1.416638 6 Li s 125 1.412677 7 Li py - 67 1.403597 5 Li py 112 -1.408622 6 Li dxx + 32 2.789091 2 H s 52 2.708710 4 H s + 14 -2.143171 1 Li s 73 1.720258 5 Li s + 131 1.675584 7 Li s 95 1.429919 6 Li px + 102 -1.426140 6 Li s 125 1.419336 7 Li py + 67 1.410548 5 Li py 112 -1.404719 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.144444D-01 - MO Center= 6.6D-02, -6.1D-01, 5.9D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.144286D-01 + MO Center= 6.8D-02, -6.1D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.458588 2 H s 52 -3.453124 4 H s - 97 -2.597891 6 Li pz 95 2.516065 6 Li px - 131 -1.371573 7 Li s 73 1.338226 5 Li s - 117 1.225459 6 Li dzz 112 -1.197449 6 Li dxx - 101 0.848518 6 Li pz 99 -0.830524 6 Li px + 32 3.468591 2 H s 52 -3.463071 4 H s + 97 -2.605335 6 Li pz 95 2.523355 6 Li px + 131 -1.375224 7 Li s 73 1.342070 5 Li s + 117 1.229758 6 Li dzz 112 -1.201906 6 Li dxx + 101 0.851340 6 Li pz 9 -0.832993 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.246760D-01 - MO Center= -2.0D-01, -3.3D-01, -2.3D-01, r^2= 1.2D+01 + Vector 92 Occ=0.000000D+00 E= 4.247077D-01 + MO Center= -2.1D-01, -3.3D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.460218 1 Li s 102 -2.351498 6 Li s - 52 -1.675553 4 H s 32 -1.656776 2 H s - 26 1.520808 1 Li dxz 66 -1.425402 5 Li px - 67 -1.407705 5 Li py 83 1.410107 5 Li dxx - 126 -1.404385 7 Li pz 146 1.405816 7 Li dzz + 14 2.486195 1 Li s 102 -2.374003 6 Li s + 52 -1.663371 4 H s 32 -1.644242 2 H s + 26 1.543956 1 Li dxz 66 -1.431755 5 Li px + 83 1.410993 5 Li dxx 126 -1.410571 7 Li pz + 67 -1.402411 5 Li py 146 1.406684 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.281724D-01 - MO Center= -6.2D-01, -1.2D+00, -6.2D-01, r^2= 9.5D+00 + Vector 93 Occ=0.000000D+00 E= 4.282388D-01 + MO Center= -6.2D-01, -1.2D+00, -6.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.629954 1 Li s 7 2.114089 1 Li px - 9 2.055921 1 Li pz 95 1.940260 6 Li px - 97 1.943414 6 Li pz 26 1.914763 1 Li dxz - 114 -1.868553 6 Li dxz 8 -1.515982 1 Li py - 112 -1.404813 6 Li dxx 117 -1.394313 6 Li dzz + 14 2.647773 1 Li s 7 2.119470 1 Li px + 9 2.060793 1 Li pz 95 1.940427 6 Li px + 97 1.944190 6 Li pz 26 1.905542 1 Li dxz + 114 -1.867285 6 Li dxz 8 -1.504822 1 Li py + 112 -1.407024 6 Li dxx 117 -1.396884 6 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.593476D-01 - MO Center= -1.4D-01, -2.2D-01, -1.5D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.594826D-01 + MO Center= -1.5D-01, -2.2D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.824963 4 H s 32 2.794555 2 H s - 67 -2.388143 5 Li py 125 2.369605 7 Li py - 86 1.880020 5 Li dyy 144 -1.863354 7 Li dyy - 83 1.804642 5 Li dxx 146 -1.811667 7 Li dzz - 65 -1.736765 5 Li s 123 1.735431 7 Li s + 52 -2.845102 4 H s 32 2.815425 2 H s + 67 -2.397390 5 Li py 125 2.379124 7 Li py + 86 1.884628 5 Li dyy 144 -1.868141 7 Li dyy + 83 1.806529 5 Li dxx 146 -1.813612 7 Li dzz + 65 -1.726896 5 Li s 123 1.725706 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.715386D-01 + Vector 95 Occ=0.000000D+00 E= 4.713809D-01 MO Center= -2.9D-01, -1.1D+00, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.178442 1 Li pz 7 3.097442 1 Li px - 32 2.964700 2 H s 52 -2.964582 4 H s - 73 1.935810 5 Li s 131 -1.941300 7 Li s - 33 -1.744344 2 H s 53 1.681717 4 H s - 28 -1.604457 1 Li dyz 25 1.582122 1 Li dxy + 9 -3.181485 1 Li pz 7 3.100166 1 Li px + 32 2.952908 2 H s 52 -2.952639 4 H s + 73 1.949104 5 Li s 131 -1.954394 7 Li s + 33 -1.753236 2 H s 53 1.690783 4 H s + 28 -1.608745 1 Li dyz 25 1.586297 1 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.822226D-01 - MO Center= -2.0D-01, 3.8D-01, -2.1D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.819274D-01 + MO Center= -2.0D-01, 4.2D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.550242 1 Li dxx 29 2.536568 1 Li dzz - 53 2.521435 4 H s 33 2.479341 2 H s - 52 -2.450455 4 H s 32 -2.376820 2 H s - 7 2.331211 1 Li px 9 2.308020 1 Li pz - 42 2.286432 3 H s 6 -2.119078 1 Li s + 24 2.531036 1 Li dxx 29 2.517399 1 Li dzz + 53 2.505906 4 H s 33 2.463432 2 H s + 52 -2.423439 4 H s 32 -2.349070 2 H s + 7 2.313454 1 Li px 42 2.317574 3 H s + 9 2.290809 1 Li pz 6 -2.094029 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.006111D-01 - MO Center= 1.4D-01, -3.5D-01, 1.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.001961D-01 + MO Center= 1.4D-01, -3.6D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.634930 2 H s 53 3.612210 4 H s - 32 -3.263840 2 H s 52 -3.217244 4 H s - 102 3.094322 6 Li s 98 -2.351067 6 Li s - 127 -2.151953 7 Li s 69 -2.115329 5 Li s - 14 -1.653885 1 Li s 42 -1.629192 3 H s + 33 3.667055 2 H s 53 3.645246 4 H s + 32 -3.290174 2 H s 52 -3.244741 4 H s + 102 3.148934 6 Li s 98 -2.364445 6 Li s + 127 -2.175139 7 Li s 69 -2.138593 5 Li s + 14 -1.687524 1 Li s 42 -1.617762 3 H s + + Vector 98 Occ=0.000000D+00 E= 5.209593D-01 + MO Center= -2.5D-01, -5.7D-01, -2.5D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.447272 4 H s 32 2.425538 2 H s + 33 -2.417754 2 H s 53 2.414989 4 H s + 131 -1.157465 7 Li s 73 1.139536 5 Li s + 9 1.067164 1 Li pz 7 -1.007673 1 Li px + 31 -0.927821 2 H s 51 0.930755 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.372282D-01 + MO Center= 1.5D-01, 8.3D-01, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.390063 6 Li s 14 9.477872 1 Li s + 43 -3.014128 3 H s 95 -2.933289 6 Li px + 97 -2.870950 6 Li pz 149 -2.849431 8 H s + 150 2.845647 8 H s 42 2.766926 3 H s + 112 2.573544 6 Li dxx 117 2.539210 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.706831D-01 + MO Center= -6.7D-02, 2.2D-01, -9.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.060606 4 H s 98 -3.046315 6 Li s + 33 3.028514 2 H s 6 2.927526 1 Li s + 14 2.727761 1 Li s 94 1.877841 6 Li s + 24 -1.493321 1 Li dxx 29 -1.497468 1 Li dzz + 42 1.287446 3 H s 43 -1.125681 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.735560D-01 + MO Center= 3.6D-02, 1.1D+00, 5.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.119048 5 Li s 131 -2.083205 7 Li s + 65 1.878110 5 Li s 123 -1.876788 7 Li s + 52 -1.604649 4 H s 32 1.589720 2 H s + 97 -1.190267 6 Li pz 95 1.121214 6 Li px + 88 -1.114364 5 Li dzz 141 1.099497 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.878362D-01 + MO Center= -1.3D-01, 2.3D-01, -1.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.993354 1 Li s 6 2.786538 1 Li s + 94 2.518095 6 Li s 73 -2.339449 5 Li s + 131 -2.348855 7 Li s 8 -2.214221 1 Li py + 27 -2.159813 1 Li dyy 29 -2.103326 1 Li dzz + 24 -2.075538 1 Li dxx 126 -1.694632 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.447871D-01 + MO Center= -7.7D-02, -1.0D+00, -6.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.559598 2 H s 52 -3.515245 4 H s + 24 1.011275 1 Li dxx 7 0.996189 1 Li px + 9 -0.973049 1 Li pz 29 -0.967708 1 Li dzz + 57 0.693291 4 H px 39 -0.689100 2 H pz + 95 0.618732 6 Li px 97 -0.616746 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.738780D-01 + MO Center= 3.4D-02, -7.4D-01, 1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.028995 1 Li s 94 3.035161 6 Li s + 102 -2.173452 6 Li s 10 1.631214 1 Li s + 32 -1.384333 2 H s 52 -1.355058 4 H s + 9 -1.227109 1 Li pz 7 -1.108882 1 Li px + 98 -1.083696 6 Li s 95 -1.060500 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.773226D-01 + MO Center= 2.2D-01, -1.2D+00, 5.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.784031 4 H s 32 -1.584915 2 H s + 7 1.339042 1 Li px 9 -1.277089 1 Li pz + 53 -0.917210 4 H s 24 0.892493 1 Li dxx + 33 0.894551 2 H s 65 -0.886695 5 Li s + 29 -0.804105 1 Li dzz 112 0.807646 6 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.066288D-01 + MO Center= 2.3D-01, 1.3D+00, 1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.093694 5 Li s 123 -0.991822 7 Li s + 52 -0.678193 4 H s 156 -0.661384 8 H pz + 49 0.653164 3 H pz 154 0.639693 8 H px + 47 -0.625579 3 H px 32 0.527107 2 H s + 87 -0.510226 5 Li dyz 142 0.481686 7 Li dxy + + Vector 107 Occ=0.000000D+00 E= 8.119864D-01 + MO Center= 1.2D-01, 1.4D+00, 1.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.009880 1 Li s 102 -1.506402 6 Li s + 7 -1.355589 1 Li px 9 -1.282931 1 Li pz + 32 1.140295 2 H s 94 1.133272 6 Li s + 52 1.067371 4 H s 123 -0.758483 7 Li s + 73 -0.744001 5 Li s 26 -0.738100 1 Li dxz + + Vector 108 Occ=0.000000D+00 E= 8.239774D-01 + MO Center= 1.9D-01, 1.2D+00, 3.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.137817 4 H s 32 1.825356 2 H s + 65 -1.426453 5 Li s 102 -1.241579 6 Li s + 123 -1.164525 7 Li s 10 -1.149806 1 Li s + 98 1.126359 6 Li s 53 -0.963672 4 H s + 73 0.926721 5 Li s 33 -0.882911 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.300167D-01 + MO Center= -2.5D-02, 4.5D-01, 2.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.120455 2 H s 123 -1.812031 7 Li s + 52 -1.645445 4 H s 65 1.501817 5 Li s + 142 0.955689 7 Li dxy 87 -0.844637 5 Li dyz + 33 -0.698003 2 H s 124 -0.675819 7 Li px + 125 0.665533 7 Li py 38 0.640210 2 H py + + Vector 110 Occ=0.000000D+00 E= 8.542208D-01 + MO Center= 5.8D-02, 9.3D-01, 7.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.122701 2 H s 52 2.097872 4 H s + 123 -1.172559 7 Li s 65 -1.122141 5 Li s + 95 1.010604 6 Li px 94 -0.998214 6 Li s + 97 0.999841 6 Li pz 102 0.998363 6 Li s + 48 0.860731 3 H py 155 -0.806688 8 H py + + Vector 111 Occ=0.000000D+00 E= 8.985622D-01 + MO Center= 1.3D-01, -5.2D-01, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.887853 6 Li s 123 -1.516060 7 Li s + 65 -1.458056 5 Li s 53 1.267114 4 H s + 33 1.235881 2 H s 115 -1.058137 6 Li dyy + 69 -0.828956 5 Li s 127 -0.822782 7 Li s + 52 -0.802849 4 H s 32 -0.704894 2 H s + + Vector 112 Occ=0.000000D+00 E= 1.090899D+00 + MO Center= -2.3D-01, 3.3D-01, -3.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.807025 5 Li dxy 139 -0.787101 7 Li dyz + 81 0.712872 5 Li dyz 136 -0.714460 7 Li dxy + 77 -0.478399 5 Li dxx 140 0.459275 7 Li dzz + 84 -0.423885 5 Li dxy 145 0.413238 7 Li dyz + 142 0.362475 7 Li dxy 87 -0.360297 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.103087D+00 + MO Center= -3.1D-01, 3.6D-01, -2.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.916492 7 Li dyz 78 0.897919 5 Li dxy + 14 -0.801511 1 Li s 136 0.693985 7 Li dxy + 81 0.665959 5 Li dyz 148 -0.546371 8 H s + 145 -0.499233 7 Li dyz 84 -0.482591 5 Li dxy + 41 0.461447 3 H s 43 -0.428281 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.110776D+00 + MO Center= -1.0D-01, 2.8D-01, -3.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.174154 4 H s 33 1.128732 2 H s + 65 1.008742 5 Li s 123 -0.965233 7 Li s + 52 -0.898474 4 H s 32 0.870534 2 H s + 79 0.824153 5 Li dxz 137 -0.757104 7 Li dxz + 97 -0.695191 6 Li pz 80 -0.678086 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.113477D+00 + MO Center= -2.8D-01, 1.7D-01, -6.8D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.718671 6 Li s 137 0.941590 7 Li dxz + 102 -0.921766 6 Li s 79 0.905009 5 Li dxz + 33 -0.820591 2 H s 10 -0.790635 1 Li s + 53 -0.737389 4 H s 123 0.740439 7 Li s + 65 0.665315 5 Li s 73 0.594935 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.127212D+00 + MO Center= -4.3D-01, -6.4D-02, -2.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.434152 7 Li s 65 1.414659 5 Li s + 145 -0.990688 7 Li dyz 52 -0.985326 4 H s + 32 0.970557 2 H s 84 0.951243 5 Li dxy + 139 0.905266 7 Li dyz 78 -0.871248 5 Li dxy + 9 0.785882 1 Li pz 131 0.784482 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.136023D+00 + MO Center= -4.8D-01, -4.8D-01, -6.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.361466 1 Li s 6 2.601285 1 Li s + 98 -1.088979 6 Li s 27 -1.028554 1 Li dyy + 69 -1.013460 5 Li s 65 -0.944576 5 Li s + 127 -0.947225 7 Li s 94 -0.854299 6 Li s + 102 -0.838835 6 Li s 78 0.811874 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.137201D+00 + MO Center= -3.2D-01, 1.1D-01, -2.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.349592 7 Li s 65 1.342848 5 Li s + 137 -1.023803 7 Li dxz 79 0.986551 5 Li dxz + 127 -0.952036 7 Li s 69 0.917355 5 Li s + 144 0.755348 7 Li dyy 86 -0.749014 5 Li dyy + 131 0.741685 7 Li s 143 0.734830 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.143982D+00 + MO Center= 4.3D-01, -6.9D-01, 3.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.128811 6 Li s 53 2.092616 4 H s + 33 2.036451 2 H s 98 -1.925048 6 Li s + 102 1.452642 6 Li s 14 1.266562 1 Li s + 131 -1.265909 7 Li s 73 -1.250904 5 Li s + 123 -1.007208 7 Li s 6 0.981642 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.154266D+00 + MO Center= 1.5D-01, -7.4D-01, 1.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.260395 6 Li s 6 -2.112862 1 Li s + 115 -1.332237 6 Li dyy 10 -1.221205 1 Li s + 114 1.015030 6 Li dxz 14 0.960078 1 Li s + 108 -0.915714 6 Li dxz 27 0.859091 1 Li dyy + 112 -0.858998 6 Li dxx 117 -0.842347 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.158889D+00 + MO Center= 4.5D-01, -7.3D-01, 5.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.514565 2 H s 53 -1.515127 4 H s + 131 1.129733 7 Li s 73 -1.110327 5 Li s + 123 -1.086602 7 Li s 65 1.036988 5 Li s + 127 -1.019012 7 Li s 32 0.988380 2 H s + 52 -0.971706 4 H s 69 0.921769 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.172644D+00 + MO Center= 2.1D-01, -1.2D+00, 1.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.663590 6 Li s 98 1.968369 6 Li s + 6 -1.256479 1 Li s 26 -1.254617 1 Li dxz + 115 -1.122275 6 Li dyy 117 -1.072241 6 Li dzz + 112 -1.061230 6 Li dxx 20 1.016737 1 Li dxz + 107 0.998856 6 Li dxy 102 -0.974991 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.183251D+00 + MO Center= -7.3D-01, -8.6D-01, -7.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.019062 7 Li s 65 1.929742 5 Li s + 94 -1.416256 6 Li s 127 1.220957 7 Li s + 69 1.170691 5 Li s 6 0.985176 1 Li s + 98 -0.908868 6 Li s 20 -0.888162 1 Li dxz + 22 0.801487 1 Li dyz 28 -0.783392 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.188466D+00 + MO Center= -8.4D-01, -1.3D+00, -8.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.416103 5 Li s 53 -1.185371 4 H s + 123 -1.179924 7 Li s 33 1.145745 2 H s + 19 1.037958 1 Li dxy 22 -1.028827 1 Li dyz + 25 -0.881419 1 Li dxy 28 0.849243 1 Li dyz + 73 -0.800263 5 Li s 131 0.779819 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.196207D+00 + MO Center= 3.7D-01, -1.3D+00, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.736337 1 Li s 108 1.385641 6 Li dxz + 10 1.346306 1 Li s 114 -1.138616 6 Li dxz + 14 -1.071829 1 Li s 123 0.965557 7 Li s + 65 0.940654 5 Li s 94 0.878389 6 Li s + 102 0.872555 6 Li s 97 0.814712 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.213261D+00 + MO Center= -4.2D-01, -8.8D-01, -4.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.357037 1 Li s 32 -0.979375 2 H s + 52 -0.960432 4 H s 94 -0.890724 6 Li s + 123 -0.725361 7 Li s 19 0.721693 1 Li dxy + 53 0.723896 4 H s 14 -0.704060 1 Li s + 22 0.697776 1 Li dyz 33 0.701240 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.220001D+00 + MO Center= 4.0D-01, -9.9D-01, 4.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.987344 7 Li s 65 1.916569 5 Li s + 107 -0.995468 6 Li dxy 110 0.996601 6 Li dyz + 146 0.927528 7 Li dzz 83 -0.896020 5 Li dxx + 144 0.841471 7 Li dyy 86 -0.812484 5 Li dyy + 141 0.769148 7 Li dxx 88 -0.757229 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.261326D+00 + MO Center= -4.0D-01, -9.7D-01, -4.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.767899 7 Li s 65 -1.744009 5 Li s + 10 1.671166 1 Li s 94 -1.542063 6 Li s + 20 -1.439304 1 Li dxz 69 -1.119419 5 Li s + 127 -1.121224 7 Li s 26 0.989508 1 Li dxz + 143 0.906614 7 Li dxz 85 0.901876 5 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.281682D+00 + MO Center= -8.1D-01, -1.1D+00, -8.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.902969 1 Li dyz 19 0.888423 1 Li dxy + 28 0.851589 1 Li dyz 25 -0.837487 1 Li dxy + 23 -0.670238 1 Li dzz 53 0.659121 4 H s + 18 0.648230 1 Li dxx 33 -0.645895 2 H s + 24 -0.575690 1 Li dxx 29 0.551457 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.313340D+00 + MO Center= 1.8D-01, 2.5D+00, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.859314 3 H s 148 -5.887475 8 H s + 47 2.706574 3 H px 154 2.702819 8 H px + 49 2.676030 3 H pz 156 2.672611 8 H pz + 6 -1.822560 1 Li s 14 1.717759 1 Li s + 102 -1.517528 6 Li s 42 1.339237 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.354160D+00 + MO Center= 1.1D-01, -7.2D-01, 1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.099907 7 Li s 65 1.991533 5 Li s + 94 1.344638 6 Li s 6 1.206740 1 Li s + 146 -0.968020 7 Li dzz 83 -0.922211 5 Li dxx + 141 -0.875910 7 Li dxx 98 -0.856704 6 Li s + 88 -0.838556 5 Li dzz 136 0.781884 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.394418D+00 + MO Center= 4.3D-01, -1.0D+00, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.245409 7 Li s 65 1.233832 5 Li s + 111 0.804959 6 Li dzz 106 -0.772549 6 Li dxx + 59 -0.613346 4 H pz 37 0.598823 2 H px + 81 0.596644 5 Li dyz 83 -0.591847 5 Li dxx + 146 0.589753 7 Li dzz 136 -0.574767 7 Li dxy + + Vector 133 Occ=0.000000D+00 E= 1.454206D+00 + MO Center= -3.4D-01, -2.4D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.430256 5 Li s 123 13.216469 7 Li s + 6 10.757873 1 Li s 94 6.064999 6 Li s + 88 -4.528796 5 Li dzz 86 -4.485077 5 Li dyy + 83 -4.450446 5 Li dxx 141 -4.453488 7 Li dxx + 144 -4.411769 7 Li dyy 146 -4.386329 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.477341D+00 + MO Center= -3.1D-01, 4.1D-01, -2.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -16.559807 7 Li s 65 16.395065 5 Li s + 141 5.474706 7 Li dxx 144 5.476214 7 Li dyy + 86 -5.421481 5 Li dyy 88 -5.420646 5 Li dzz + 146 5.426171 7 Li dzz 83 -5.365282 5 Li dxx + 119 2.838731 7 Li s 61 -2.810073 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.522267D+00 + MO Center= 7.0D-01, -1.2D+00, 6.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.661835 6 Li s 65 -7.716651 5 Li s + 123 -7.734664 7 Li s 112 -7.160081 6 Li dxx + 117 -7.156074 6 Li dzz 6 7.077916 1 Li s + 115 -6.841458 6 Li dyy 90 -3.561900 6 Li s + 109 -3.567583 6 Li dyy 106 -3.331049 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.555138D+00 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.769620 1 Li s 94 -9.857218 6 Li s + 24 -7.210970 1 Li dxx 29 -7.204142 1 Li dzz + 27 -6.807330 1 Li dyy 65 -5.634251 5 Li s + 123 -5.589962 7 Li s 112 3.712650 6 Li dxx + 117 3.701452 6 Li dzz 2 -3.528656 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.262329D+00 + MO Center= 2.3D-01, 2.7D+00, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.066507 1 Li s 131 -1.969065 7 Li s + 73 -1.958838 5 Li s 148 1.734307 8 H s + 41 1.316859 3 H s 42 -1.229031 3 H s + 149 -1.229454 8 H s 147 -1.179488 8 H s + 40 -1.074953 3 H s 43 0.826250 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.335665D+00 + MO Center= 1.8D-01, 2.7D+00, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.722514 6 Li s 41 3.687754 3 H s + 148 -3.519141 8 H s 14 -3.186732 1 Li s + 42 -2.184261 3 H s 149 2.024229 8 H s + 43 1.738280 3 H s 150 -1.598471 8 H s + 40 -1.164822 3 H s 147 1.053209 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.382488D+00 + MO Center= 8.2D-01, -1.2D+00, -6.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.892146 4 H s 51 -2.591248 4 H s + 53 -2.298329 4 H s 32 1.541405 2 H s + 50 1.510989 4 H s 33 -1.383486 2 H s + 31 -1.152231 2 H s 98 1.075206 6 Li s + 6 0.873442 1 Li s 69 0.816019 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.382856D+00 + MO Center= -6.0D-01, -1.2D+00, 8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.110634 2 H s 31 -2.599515 2 H s + 52 -2.035700 4 H s 33 -1.899098 2 H s + 30 1.508975 2 H s 51 1.167411 4 H s + 95 0.687003 6 Li px 50 -0.672102 4 H s + 125 0.610182 7 Li py 73 0.579904 5 Li s + + Vector 141 Occ=0.000000D+00 E= 3.185651D+00 + MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.628182 8 H s 41 0.617448 3 H s + 14 0.568829 1 Li s 44 0.528105 3 H px + 46 0.522393 3 H pz 151 -0.523747 8 H px + 153 -0.518110 8 H pz 42 -0.462951 3 H s + 73 -0.445252 5 Li s 131 -0.446479 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.585224D+00 + MO Center= 2.3D-01, 2.7D+00, 2.4D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.980166 5 Li s 123 -0.959899 7 Li s + 153 0.625507 8 H pz 151 -0.617805 8 H px + 46 0.581114 3 H pz 44 -0.574579 3 H px + 88 -0.327640 5 Li dzz 156 -0.325297 8 H pz + 154 0.321706 8 H px 141 0.317594 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.629883D+00 + MO Center= 2.6D-01, 2.6D+00, 2.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.544368 7 Li s 65 1.522609 5 Li s + 152 0.918382 8 H py 6 -0.791462 1 Li s + 45 0.761154 3 H py 88 -0.634108 5 Li dzz + 141 -0.636472 7 Li dxx 146 -0.627741 7 Li dzz + 83 -0.615254 5 Li dxx 144 -0.549402 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.752870D+00 + MO Center= 1.0D-01, -1.1D+00, 9.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.219135 2 H s 52 -1.218928 4 H s + 35 -0.737741 2 H py 55 0.737528 4 H py + 38 0.524435 2 H py 58 -0.523345 4 H py + 123 -0.438271 7 Li s 65 0.422074 5 Li s + 56 0.410605 4 H pz 34 -0.404649 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.779933D+00 + MO Center= 9.3D-02, -5.7D-01, 8.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.079556 6 Li s 32 -0.926773 2 H s + 52 -0.913144 4 H s 10 0.766776 1 Li s + 35 0.687490 2 H py 55 0.688077 4 H py + 102 -0.615369 6 Li s 38 -0.497361 2 H py + 58 -0.496521 4 H py 14 0.474305 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.793722D+00 + MO Center= 1.9D-01, 2.6D+00, 2.0D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.655775 3 H pz 44 0.649511 3 H px + 153 0.618752 8 H pz 151 -0.612781 8 H px + 49 0.482393 3 H pz 47 -0.477678 3 H px + 156 -0.458370 8 H pz 154 0.454247 8 H px + 52 0.218375 4 H s 32 -0.217222 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.812290D+00 + MO Center= 1.8D-01, 2.2D+00, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.871641 3 H py 152 -0.810771 8 H py + 65 0.697855 5 Li s 123 0.691709 7 Li s + 48 -0.663250 3 H py 155 0.613360 8 H py + 102 -0.583737 6 Li s 14 0.428290 1 Li s + 95 -0.417418 6 Li px 97 -0.411956 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.825785D+00 + MO Center= 6.7D-02, -1.2D+00, 1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.873026 2 H pz 54 -0.848940 4 H px + 39 -0.649742 2 H pz 57 0.630870 4 H px + 9 -0.520491 1 Li pz 7 0.489633 1 Li px + 32 0.363424 2 H s 52 -0.361217 4 H s + 29 -0.305618 1 Li dzz 24 0.302225 1 Li dxx + + Vector 149 Occ=0.000000D+00 E= 3.830199D+00 + MO Center= 7.9D-02, -1.2D+00, 3.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.472342 1 Li s 6 1.367532 1 Li s + 102 0.919797 6 Li s 123 0.854342 7 Li s + 65 0.844462 5 Li s 54 -0.787482 4 H px + 52 -0.772836 4 H s 32 -0.767017 2 H s + 36 -0.755684 2 H pz 7 0.651764 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.947580D+00 + MO Center= 6.6D-02, -1.2D+00, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.817724 2 H px 56 -0.794433 4 H pz + 37 -0.718422 2 H px 59 0.697791 4 H pz + 65 0.625199 5 Li s 123 -0.612100 7 Li s + 35 -0.469856 2 H py 55 0.461551 4 H py + 38 0.425025 2 H py 58 -0.415831 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.978991D+00 + MO Center= 1.7D-01, -1.2D+00, 9.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.540655 6 Li s 56 0.767344 4 H pz + 34 0.732880 2 H px 59 -0.695073 4 H pz + 37 -0.665088 2 H px 6 0.643309 1 Li s + 36 -0.404052 2 H pz 54 -0.389676 4 H px + 97 -0.389211 6 Li pz 95 -0.384538 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.302286D+00 + MO Center= -8.1D-02, -2.7D-01, -8.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.663239 5 Li s 123 2.657977 7 Li s + 94 2.192130 6 Li s 6 -1.757235 1 Li s + 60 -0.947024 5 Li s 118 -0.946988 7 Li s + 61 0.752384 5 Li s 89 -0.750566 6 Li s + 119 0.753151 7 Li s 88 -0.680142 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.313424D+00 + MO Center= -3.1D-01, 3.2D-01, -2.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.342529 7 Li s 65 3.302091 5 Li s + 118 1.158622 7 Li s 60 -1.141338 5 Li s + 119 -0.907038 7 Li s 61 0.892125 5 Li s + 141 0.878770 7 Li dxx 88 -0.870109 5 Li dzz + 144 0.873292 7 Li dyy 86 -0.863651 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.342560D+00 + MO Center= -4.9D-01, -9.5D-01, -5.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.240758 1 Li s 94 -1.750354 6 Li s + 65 1.562963 5 Li s 123 1.491283 7 Li s + 1 -1.193673 1 Li s 14 1.045471 1 Li s + 2 0.965212 1 Li s 27 -0.832123 1 Li dyy + 24 -0.813707 1 Li dxx 29 -0.814192 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.391164D+00 + MO Center= 2.7D-01, -1.4D+00, 2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.159415 6 Li s 6 2.546063 1 Li s + 89 -1.254112 6 Li s 90 1.046720 6 Li s + 1 -0.931129 1 Li s 112 -0.843384 6 Li dxx + 117 -0.843155 6 Li dzz 115 -0.807817 6 Li dyy + 106 -0.796003 6 Li dxx 111 -0.796628 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.974253D+00 + MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.545769 8 H s 41 1.523291 3 H s + 102 -1.119597 6 Li s 14 1.098040 1 Li s + 47 0.938074 3 H px 154 0.935708 8 H px + 49 0.927493 3 H pz 156 0.925284 8 H pz + 44 -0.814070 3 H px 151 -0.813085 8 H px alpha - beta orbital overlaps @@ -74870,52 +117194,52 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 9 8 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.999 0.554 0.926 0.776 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.999 0.556 0.926 0.778 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 20 18 19 - overlap 0.901 0.918 0.695 0.765 0.971 0.934 0.817 0.563 0.773 0.654 + overlap 0.901 0.918 0.690 0.760 0.971 0.934 0.817 0.578 0.774 0.660 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 22 23 22 26 24 25 28 30 29 - overlap 0.574 0.666 0.715 0.641 0.619 0.677 0.507 0.735 0.810 0.941 + overlap 0.557 0.657 0.721 0.653 0.620 0.677 0.507 0.729 0.801 0.949 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 33 36 38 37 40 39 - overlap 0.957 0.912 0.705 0.940 0.644 0.923 0.847 0.949 0.770 0.827 + beta 31 32 33 35 34 36 38 37 40 39 + overlap 0.956 0.912 0.751 0.942 0.649 0.877 0.826 0.911 0.738 0.816 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 48 46 49 52 - overlap 0.938 0.887 0.871 0.842 0.934 0.647 0.853 0.646 0.847 0.743 + overlap 0.943 0.892 0.871 0.824 0.933 0.650 0.855 0.646 0.842 0.746 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 53 55 54 58 56 57 59 60 - overlap 0.712 0.679 0.782 0.919 0.809 0.901 0.908 0.769 0.787 0.852 + overlap 0.734 0.682 0.802 0.915 0.799 0.898 0.906 0.764 0.788 0.852 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.969 0.955 0.963 0.962 0.979 0.987 0.960 0.969 0.804 0.781 + overlap 0.969 0.955 0.962 0.960 0.979 0.987 0.960 0.969 0.813 0.791 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 75 74 76 78 77 79 80 - overlap 0.919 0.807 0.962 0.990 0.987 0.968 0.949 0.968 0.769 0.983 + overlap 0.941 0.825 0.962 0.990 0.987 0.968 0.949 0.969 0.785 0.984 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 86 84 87 89 88 90 - overlap 0.748 0.701 0.961 0.738 0.937 0.808 0.936 0.810 0.899 0.967 + overlap 0.762 0.715 0.961 0.753 0.935 0.813 0.932 0.816 0.898 0.967 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 96 95 97 98 99 100 - overlap 0.988 0.930 0.925 0.986 0.981 0.977 0.987 0.987 0.994 0.995 + overlap 0.988 0.925 0.920 0.985 0.980 0.977 0.986 0.987 0.994 0.995 alpha 101 102 103 104 105 106 107 108 109 110 @@ -74925,17 +117249,17 @@ task dft frequencies numerical alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 116 115 114 119 117 117 121 - overlap 0.998 0.964 0.951 0.622 0.622 0.799 0.687 0.509 0.668 0.689 + overlap 0.998 0.964 0.951 0.656 0.647 0.810 0.685 0.536 0.646 0.673 alpha 121 122 123 124 125 126 127 128 129 130 beta 122 118 125 123 124 127 126 128 130 129 - overlap 0.787 0.623 0.789 0.805 0.974 0.965 0.934 0.968 0.987 0.984 + overlap 0.805 0.625 0.774 0.788 0.975 0.966 0.936 0.969 0.997 0.994 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.996 0.979 0.998 0.948 0.968 0.993 0.992 0.781 0.781 + overlap 0.995 0.996 0.979 0.998 0.949 0.968 0.992 0.992 0.977 0.977 alpha 141 142 143 144 145 146 147 148 149 150 @@ -74955,13 +117279,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.21134067 y = -0.77736972 z = -0.21420417 + x = -0.21076171 y = -0.77596859 z = -0.21362034 moments of inertia (a.u.) ------------------ - 417.917657361722 6.355397575751 120.200334451247 - 6.355397575751 508.813913054611 7.386624108021 - 120.200334451247 7.386624108021 412.917035044330 + 417.345898202048 6.353451940905 120.000372057277 + 6.353451940905 507.933605752197 7.380396417735 + 120.000372057277 7.380396417735 412.353225877911 Multipole analysis of the density --------------------------------- @@ -74970,20 +117294,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.917537 2.803628 0.340771 -2.226862 - 1 0 1 0 -0.594577 3.262949 3.555971 -7.413497 - 1 0 0 1 0.925068 2.823299 0.353934 -2.252165 + 1 1 0 0 0.918207 2.799412 0.339471 -2.220677 + 1 0 1 0 -0.592616 3.255090 3.550822 -7.398527 + 1 0 0 1 0.925763 2.819053 0.352637 -2.245927 - 2 2 0 0 -2.308143 -66.815208 -48.931510 113.438575 - 2 1 1 0 0.541513 -0.124553 -0.683234 1.349300 - 2 1 0 1 -9.909553 21.482221 23.351440 -54.743215 - 2 0 2 0 -9.020993 -64.520800 -57.359552 112.859359 - 2 0 1 1 0.482047 0.024020 -0.601194 1.059220 - 2 0 0 2 -1.987639 -67.874978 -49.811516 115.698854 + 2 2 0 0 -2.335928 -66.722427 -48.873222 113.259722 + 2 1 1 0 0.544560 -0.111577 -0.676803 1.332941 + 2 1 0 1 -9.903008 21.434939 23.331277 -54.669224 + 2 0 2 0 -9.012474 -64.434641 -57.269997 112.692164 + 2 0 1 1 0.485350 0.036204 -0.595391 1.044537 + 2 0 0 2 -2.015490 -67.779914 -49.752229 115.516653 Line search: - step= 1.00 grad=-2.4D-03 hess= 2.1D-04 energy= -29.698376 mode=restrict - new step= 4.00 predicted energy= -29.702326 + step= 1.00 grad=-2.3D-03 hess= 2.2D-04 energy= -29.698317 mode=restrict + new step= 4.00 predicted energy= -29.701941 -------- Step 17 @@ -74997,14 +117321,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.04557420 -1.41893936 -1.04128409 - 2 h 1.0000 -0.82592760 -1.15241232 1.24503217 - 3 h 1.0000 -0.01949976 2.71942394 -0.00677668 - 4 h 1.0000 1.23951737 -1.13998665 -0.83586265 - 5 li 3.0000 1.38630499 0.28341423 -2.35093114 - 6 li 3.0000 1.01744112 -1.51886532 0.99535693 - 7 li 3.0000 -2.31521129 0.25990831 1.42816972 - 8 h 1.0000 0.58769586 2.67764926 0.59525521 + 1 li 3.0000 -1.04210057 -1.41694667 -1.03783340 + 2 h 1.0000 -0.82802871 -1.14531795 1.24515431 + 3 h 1.0000 -0.02521556 2.70774903 -0.01242727 + 4 h 1.0000 1.23962587 -1.13292352 -0.83798224 + 5 li 3.0000 1.38229201 0.28648579 -2.34090300 + 6 li 3.0000 1.01371884 -1.51767459 0.99174012 + 7 li 3.0000 -2.30527107 0.26308181 1.42400679 + 8 h 1.0000 0.58972569 2.66573821 0.59720416 Atomic Mass ----------- @@ -75013,13 +117337,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.7028957505 + Effective nuclear repulsion energy (a.u.) 17.7452237091 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.5703202573 -7.7077617686 -3.6063864667 + -3.5488583071 -7.6721272889 -3.5848470689 NWChem DFT Module @@ -75053,9 +117377,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -75079,7 +117403,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -75091,1960 +117415,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1295.8 - Time prior to 1st pass: 1295.8 + Time after variat. SCF: 88.0 + Time prior to 1st pass: 88.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6962681008 -4.74D+01 3.42D-03 1.54D-03 1299.9 - 1.14D-03 1.27D-03 - d= 0,ls=0.0,diis 2 -29.6977886280 -1.52D-03 1.53D-03 4.08D-04 1304.0 - 2.59D-04 3.50D-04 - d= 0,ls=0.0,diis 3 -29.6981521145 -3.63D-04 7.80D-04 8.67D-05 1308.1 - 1.55D-04 7.97D-05 - d= 0,ls=0.0,diis 4 -29.6982842126 -1.32D-04 1.94D-04 2.40D-06 1312.1 - 4.66D-05 2.09D-06 - d= 0,ls=0.0,diis 5 -29.6982879938 -3.78D-06 5.27D-05 3.40D-07 1316.4 - 1.02D-05 3.13D-07 - d= 0,ls=0.0,diis 6 -29.6982884640 -4.70D-07 2.68D-05 6.72D-08 1320.4 - 5.51D-06 4.13D-08 - d= 0,ls=0.0,diis 7 -29.6982884906 -2.66D-08 1.55D-05 4.80D-08 1324.5 - 2.39D-06 1.99D-08 - d= 0,ls=0.0,diis 8 -29.6982885878 -9.71D-08 6.48D-06 8.75D-09 1328.6 - 1.65D-06 4.23D-09 + d= 0,ls=0.0,diis 1 -29.6959156596 -4.74D+01 3.53D-03 1.61D-03 88.3 + 1.14D-03 1.34D-03 + d= 0,ls=0.0,diis 2 -29.6974558137 -1.54D-03 1.63D-03 4.41D-04 88.5 + 2.64D-04 3.80D-04 + d= 0,ls=0.0,diis 3 -29.6978591288 -4.03D-04 8.00D-04 8.52D-05 88.7 + 1.56D-04 7.85D-05 + d= 0,ls=0.0,diis 4 -29.6979882880 -1.29D-04 1.98D-04 2.59D-06 89.0 + 4.67D-05 2.23D-06 + d= 0,ls=0.0,diis 5 -29.6979923072 -4.02D-06 5.84D-05 3.22D-07 89.2 + 1.04D-05 2.83D-07 + d= 0,ls=0.0,diis 6 -29.6979927251 -4.18D-07 2.83D-05 8.42D-08 89.4 + 5.22D-06 4.91D-08 + d= 0,ls=0.0,diis 7 -29.6979927710 -4.60D-08 1.63D-05 5.64D-08 89.6 + 2.58D-06 2.34D-08 + d= 0,ls=0.0,diis 8 -29.6979928893 -1.18D-07 5.99D-06 7.29D-09 89.9 + 1.63D-06 3.89D-09 - Total DFT energy = -29.698288587775 - One electron energy = -74.118453006256 - Coulomb energy = 32.559102340864 - Exchange-Corr. energy = -5.841833672923 - Nuclear repulsion energy = 17.702895750540 + Total DFT energy = -29.697992889306 + One electron energy = -74.202839875276 + Coulomb energy = 32.600400557106 + Exchange-Corr. energy = -5.840777280207 + Nuclear repulsion energy = 17.745223709072 - Numeric. integr. density = 14.999987391834 + Numeric. integr. density = 14.999993336268 - Total iterative time = 32.8s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.786362D+00 - MO Center= 1.4D+00, 2.8D-01, -2.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.786041D+00 + MO Center= 1.4D+00, 2.9D-01, -2.3D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587463 5 Li s 61 0.435525 5 Li s + 60 0.587458 5 Li s 61 0.435518 5 Li s + 65 0.091400 5 Li s 131 0.039502 7 Li s + 83 -0.037673 5 Li dxx 86 -0.037564 5 Li dyy + 88 -0.037509 5 Li dzz 14 -0.028021 1 Li s - Vector 2 Occ=1.000000D+00 E=-1.786099D+00 + Vector 2 Occ=1.000000D+00 E=-1.785773D+00 MO Center= -2.3D+00, 2.6D-01, 1.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587429 7 Li s 119 0.435606 7 Li s + 118 0.587423 7 Li s 119 0.435598 7 Li s + 123 0.090581 7 Li s 73 0.039561 5 Li s + 141 -0.037355 7 Li dxx 144 -0.037435 7 Li dyy + 146 -0.037532 7 Li dzz 14 -0.027911 1 Li s - Vector 3 Occ=1.000000D+00 E=-1.758534D+00 + Vector 3 Occ=1.000000D+00 E=-1.758604D+00 MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588027 1 Li s 2 0.431550 1 Li s + 1 0.588011 1 Li s 2 0.431543 1 Li s + 6 0.100974 1 Li s 10 0.052296 1 Li s + 24 -0.047018 1 Li dxx 29 -0.047031 1 Li dzz + 27 -0.044787 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-1.749567D+00 - MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750006D+00 + MO Center= 1.0D+00, -1.5D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586831 6 Li s 90 0.435094 6 Li s + 89 0.586824 6 Li s 90 0.435024 6 Li s + 94 0.072572 6 Li s 112 -0.040997 6 Li dxx + 117 -0.041037 6 Li dzz 14 -0.034615 1 Li s + 115 -0.034073 6 Li dyy 98 0.028667 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.808339D-01 - MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 1.0D+00 + Vector 5 Occ=1.000000D+00 E=-3.801268D-01 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245130 8 H s 41 0.243788 3 H s - 42 0.210180 3 H s 149 0.181514 8 H s - 40 0.180143 3 H s 147 0.179337 8 H s + 148 0.245299 8 H s 41 0.243801 3 H s + 42 0.211611 3 H s 149 0.182148 8 H s + 40 0.179247 3 H s 147 0.178367 8 H s + 14 -0.138664 1 Li s 131 0.093671 7 Li s + 73 0.092892 5 Li s 43 -0.051718 3 H s - Vector 6 Occ=1.000000D+00 E=-2.951421D-01 - MO Center= 9.1D-02, -1.1D+00, 1.2D-01, r^2= 3.5D+00 + Vector 6 Occ=1.000000D+00 E=-2.957107D-01 + MO Center= 9.1D-02, -1.0D+00, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244749 2 H s 52 0.240065 4 H s - 94 0.212295 6 Li s 6 0.200996 1 Li s - 31 0.170503 2 H s 51 0.167825 4 H s + 32 0.244541 2 H s 52 0.239845 4 H s + 94 0.211898 6 Li s 6 0.200698 1 Li s + 31 0.170655 2 H s 51 0.167964 4 H s + 98 0.127011 6 Li s 123 0.118931 7 Li s + 65 0.117219 5 Li s 30 0.114388 2 H s - Vector 7 Occ=1.000000D+00 E=-2.611207D-01 + Vector 7 Occ=1.000000D+00 E=-2.618194D-01 MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.305488 4 H s 32 0.302726 2 H s - 51 -0.189878 4 H s 31 0.188020 2 H s + 52 -0.305768 4 H s 32 0.302976 2 H s + 51 -0.190061 4 H s 31 0.188187 2 H s + 65 -0.147360 5 Li s 123 0.144654 7 Li s + 50 -0.126327 4 H s 30 0.124918 2 H s + 61 0.057206 5 Li s 119 -0.057257 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.701823D-01 - MO Center= -1.3D+00, 2.1D-02, -1.3D+00, r^2= 7.9D+00 + Vector 8 Occ=1.000000D+00 E=-1.702066D-01 + MO Center= -1.3D+00, 2.5D-02, -1.3D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.735658 1 Li s 102 -0.588213 6 Li s - 10 0.454995 1 Li s 65 0.214728 5 Li s - 123 0.207361 7 Li s 6 0.203102 1 Li s - 98 -0.192696 6 Li s + 14 0.748104 1 Li s 102 -0.595568 6 Li s + 10 0.457731 1 Li s 65 0.213094 5 Li s + 123 0.205765 7 Li s 6 0.203485 1 Li s + 98 -0.193962 6 Li s 66 -0.150374 5 Li px + 126 -0.147378 7 Li pz 7 -0.121257 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.440978D-01 - MO Center= -1.1D+00, 6.3D-01, -1.0D+00, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.439206D-01 + MO Center= -1.1D+00, 6.4D-01, -1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.458398 5 Li s 131 -0.458565 7 Li s - 127 -0.418526 7 Li s 69 0.416217 5 Li s - 65 0.315385 5 Li s 123 -0.311676 7 Li s - 33 0.166900 2 H s 53 -0.164400 4 H s + 73 0.461857 5 Li s 131 -0.461956 7 Li s + 127 -0.422453 7 Li s 69 0.420152 5 Li s + 65 0.313318 5 Li s 123 -0.309627 7 Li s + 33 0.169208 2 H s 53 -0.166777 4 H s + 32 0.142407 2 H s 124 0.142722 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.309728D-01 - MO Center= 3.9D-01, 3.4D-01, 4.6D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.309819D-01 + MO Center= 4.0D-01, 3.4D-01, 4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.568943 6 Li s 127 0.370189 7 Li s - 69 0.360355 5 Li s 6 -0.256145 1 Li s - 14 -0.230531 1 Li s 130 0.207172 7 Li pz - 43 -0.201056 3 H s 70 0.199982 5 Li px - 94 0.195261 6 Li s 65 0.164503 5 Li s + 102 0.567873 6 Li s 127 0.374527 7 Li s + 69 0.364704 5 Li s 6 -0.254660 1 Li s + 14 -0.221919 1 Li s 130 0.209519 7 Li pz + 43 -0.202217 3 H s 70 0.202178 5 Li px + 94 0.196251 6 Li s 65 0.162886 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.233988D-01 - MO Center= -3.9D-01, -2.5D+00, -4.1D-01, r^2= 1.4D+01 + Vector 11 Occ=0.000000D+00 E=-1.236478D-01 + MO Center= -4.1D-01, -2.5D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.723460 1 Li s 73 -0.806148 5 Li s - 131 -0.788775 7 Li s 98 0.583908 6 Li s - 53 -0.263476 4 H s 33 -0.261823 2 H s - 12 -0.212087 1 Li py 16 0.204812 1 Li py - 15 0.170147 1 Li px 17 0.163667 1 Li pz + 14 1.723016 1 Li s 73 -0.806861 5 Li s + 131 -0.790067 7 Li s 98 0.587562 6 Li s + 53 -0.263741 4 H s 33 -0.261973 2 H s + 12 -0.213218 1 Li py 16 0.203977 1 Li py + 15 0.169631 1 Li px 17 0.163320 1 Li pz - Vector 12 Occ=0.000000D+00 E=-1.132306D-01 + Vector 12 Occ=0.000000D+00 E=-1.133318D-01 MO Center= 3.1D-01, 2.8D-01, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.262831 7 Li s 73 1.235159 5 Li s - 53 -0.419398 4 H s 33 0.413207 2 H s - 70 0.342625 5 Li px 130 -0.339346 7 Li pz - 17 0.311221 1 Li pz 127 -0.304117 7 Li s - 15 -0.298573 1 Li px 69 0.296833 5 Li s + 131 -1.264260 7 Li s 73 1.236770 5 Li s + 53 -0.422413 4 H s 33 0.415925 2 H s + 70 0.343612 5 Li px 130 -0.340217 7 Li pz + 17 0.310700 1 Li pz 127 -0.307956 7 Li s + 69 0.301015 5 Li s 15 -0.298212 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.098510D-01 - MO Center= 9.5D-01, -6.6D-01, 9.4D-01, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.097283D-01 + MO Center= 9.6D-01, -6.8D-01, 9.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.792918 6 Li s 14 -1.569255 1 Li s - 73 -0.584505 5 Li s 131 -0.583257 7 Li s - 103 -0.335971 6 Li px 105 -0.328432 6 Li pz - 98 0.309205 6 Li s 15 -0.296972 1 Li px - 17 -0.296043 1 Li pz 99 0.294756 6 Li px + 102 2.861184 6 Li s 14 -1.605201 1 Li s + 73 -0.600772 5 Li s 131 -0.598178 7 Li s + 103 -0.344220 6 Li px 105 -0.336614 6 Li pz + 15 -0.302125 1 Li px 17 -0.301493 1 Li pz + 98 0.302177 6 Li s 99 0.298804 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.828080D-02 - MO Center= 6.4D-01, -2.8D-01, 6.0D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.859925D-02 + MO Center= 6.3D-01, -2.4D-01, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.227596 1 Li s 102 -2.392742 6 Li s - 150 -1.048184 8 H s 43 0.930351 3 H s - 73 -0.500885 5 Li s 15 0.467578 1 Li px - 100 -0.465669 6 Li py 104 -0.467908 6 Li py - 17 0.455090 1 Li pz 131 -0.453223 7 Li s + 14 3.307187 1 Li s 102 -2.432879 6 Li s + 150 -1.052237 8 H s 43 0.937514 3 H s + 73 -0.517657 5 Li s 15 0.474361 1 Li px + 131 -0.470607 7 Li s 17 0.461814 1 Li pz + 104 -0.463904 6 Li py 100 -0.459820 6 Li py - Vector 15 Occ=0.000000D+00 E=-9.340567D-02 - MO Center= -3.0D-01, -1.2D+00, -2.7D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.344562D-02 + MO Center= -2.9D-01, -1.2D+00, -2.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.549058 7 Li s 73 0.532408 5 Li s - 129 0.422464 7 Li py 71 -0.410082 5 Li py - 33 0.402289 2 H s 53 -0.395218 4 H s - 99 0.364450 6 Li px 101 -0.364329 6 Li pz - 69 -0.338074 5 Li s 127 0.339137 7 Li s + 131 -0.557950 7 Li s 73 0.541448 5 Li s + 129 0.424744 7 Li py 71 -0.412319 5 Li py + 33 0.403448 2 H s 53 -0.396671 4 H s + 99 0.369023 6 Li px 101 -0.369177 6 Li pz + 69 -0.344932 5 Li s 127 0.345766 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.747745D-02 - MO Center= -5.8D-03, 2.0D+00, 2.4D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.752228D-02 + MO Center= 6.4D-03, 2.0D+00, 3.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.892236 1 Li s 131 -1.386720 7 Li s - 73 -1.355360 5 Li s 10 -0.905279 1 Li s - 150 -0.834604 8 H s 127 0.657265 7 Li s - 69 0.647734 5 Li s 98 0.633428 6 Li s - 16 0.575562 1 Li py 43 0.542154 3 H s + 14 1.979296 1 Li s 131 -1.436455 7 Li s + 73 -1.404413 5 Li s 10 -0.931545 1 Li s + 150 -0.838912 8 H s 127 0.664905 7 Li s + 69 0.655103 5 Li s 98 0.649789 6 Li s + 16 0.583844 1 Li py 43 0.546308 3 H s - Vector 17 Occ=0.000000D+00 E=-7.792504D-02 - MO Center= -8.4D-01, -4.3D-01, -8.6D-01, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.789466D-02 + MO Center= -8.5D-01, -4.2D-01, -8.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.462367 1 Li s 131 -1.785568 7 Li s - 73 -1.726543 5 Li s 53 -1.252302 4 H s - 33 -1.240717 2 H s 127 0.753876 7 Li s - 10 0.740949 1 Li s 69 0.739997 5 Li s - 128 0.636186 7 Li px 72 0.631331 5 Li pz + 14 3.609058 1 Li s 131 -1.861743 7 Li s + 73 -1.799778 5 Li s 53 -1.267455 4 H s + 33 -1.256464 2 H s 127 0.764276 7 Li s + 10 0.747736 1 Li s 69 0.750157 5 Li s + 128 0.642199 7 Li px 72 0.637128 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.372744D-02 - MO Center= -1.7D+00, -1.5D+00, -2.0D+00, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.380110D-02 + MO Center= -1.8D+00, -1.5D+00, -2.0D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.088242 1 Li s 102 -6.812522 6 Li s - 131 -2.947226 7 Li s 73 -2.796037 5 Li s - 105 1.108524 6 Li pz 17 1.016796 1 Li pz - 103 1.007197 6 Li px 15 0.957246 1 Li px - 150 -0.956815 8 H s 16 0.948036 1 Li py + 14 13.240091 1 Li s 102 -7.021291 6 Li s + 131 -2.889130 7 Li s 73 -2.787712 5 Li s + 105 1.108554 6 Li pz 103 1.061410 6 Li px + 17 1.016285 1 Li pz 15 0.985863 1 Li px + 150 -0.958500 8 H s 16 0.952333 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.349804D-02 - MO Center= -2.3D-02, -3.3D-01, 2.9D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.340402D-02 + MO Center= 8.2D-02, -3.3D-01, 2.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.612511 1 Li s 53 -1.566797 4 H s - 33 1.506883 2 H s 69 0.932991 5 Li s - 127 -0.931930 7 Li s 102 -0.915590 6 Li s - 73 -0.822464 5 Li s 72 0.804968 5 Li pz - 128 -0.747504 7 Li px 101 -0.653618 6 Li pz + 53 -1.569801 4 H s 33 1.544112 2 H s + 127 -0.954896 7 Li s 69 0.941599 5 Li s + 14 0.868710 1 Li s 72 0.802424 5 Li pz + 128 -0.768594 7 Li px 73 -0.713548 5 Li s + 101 -0.663536 6 Li pz 99 0.645431 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.040997D-02 - MO Center= -2.5D-01, 1.3D-01, -3.1D-01, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.032179D-02 + MO Center= -2.4D-01, 1.2D-01, -2.9D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.056914 6 Li s 73 3.945000 5 Li s - 131 3.930907 7 Li s 14 -2.306318 1 Li s - 98 -1.449482 6 Li s 43 0.991336 3 H s - 104 -0.958694 6 Li py 150 -0.720569 8 H s - 76 0.649248 5 Li pz 132 0.650581 7 Li px + 73 3.969119 5 Li s 131 3.951336 7 Li s + 102 -3.810960 6 Li s 14 -2.579695 1 Li s + 98 -1.492581 6 Li s 43 1.005194 3 H s + 104 -0.910692 6 Li py 150 -0.721698 8 H s + 69 -0.650790 5 Li s 76 0.645970 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.625302D-02 - MO Center= -4.1D-01, -1.5D+00, -9.2D-02, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.623532D-02 + MO Center= -3.8D-01, -1.5D+00, -1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.383826 1 Li s 102 -4.550028 6 Li s - 10 1.565249 1 Li s 16 1.519857 1 Li py - 104 -1.312887 6 Li py 131 -1.186856 7 Li s - 134 0.952915 7 Li pz 150 -0.940797 8 H s - 43 0.812363 3 H s 53 0.722477 4 H s + 14 5.051112 1 Li s 102 -4.857192 6 Li s + 10 1.567101 1 Li s 16 1.468142 1 Li py + 104 -1.356695 6 Li py 150 -0.962374 8 H s + 134 0.883042 7 Li pz 131 -0.849148 7 Li s + 43 0.844084 3 H s 53 0.729779 4 H s - Vector 22 Occ=0.000000D+00 E=-6.592712D-02 - MO Center= -1.4D+00, 1.3D+00, -1.7D+00, r^2= 4.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.583979D-02 + MO Center= -1.5D+00, 1.3D+00, -1.7D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.537415 5 Li s 127 -1.443622 7 Li s - 69 1.417078 5 Li s 131 1.172671 7 Li s - 74 0.958820 5 Li px 14 0.922534 1 Li s - 102 -0.717790 6 Li s 134 -0.679178 7 Li pz - 133 0.575658 7 Li py 129 0.561332 7 Li py + 73 1.649895 5 Li s 127 1.477606 7 Li s + 69 -1.457393 5 Li s 131 -1.423007 7 Li s + 74 -0.967179 5 Li px 134 0.747806 7 Li pz + 14 -0.728861 1 Li s 102 0.632460 6 Li s + 129 -0.565912 7 Li py 133 -0.533336 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.316114D-02 - MO Center= 5.6D-01, 6.0D-01, 6.5D-01, r^2= 4.0D+01 + Vector 23 Occ=0.000000D+00 E=-6.302277D-02 + MO Center= 5.5D-01, 5.9D-01, 6.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.573243 1 Li pz 103 -1.526990 6 Li px - 15 1.508091 1 Li px 105 1.515460 6 Li pz - 76 1.135556 5 Li pz 132 -1.097600 7 Li px - 73 0.933738 5 Li s 134 -0.935528 7 Li pz - 13 -0.871580 1 Li pz 99 -0.865731 6 Li px + 17 -1.557997 1 Li pz 103 -1.519636 6 Li px + 105 1.512160 6 Li pz 15 1.500219 1 Li px + 76 1.157594 5 Li pz 132 -1.125743 7 Li px + 73 1.054098 5 Li s 13 -0.889942 1 Li pz + 134 -0.884104 7 Li pz 99 -0.877001 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.106657D-02 - MO Center= 4.2D-01, 1.1D+00, 4.2D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.084115D-02 + MO Center= 4.3D-01, 1.1D+00, 4.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.776139 1 Li s 131 -8.433643 7 Li s - 73 -8.387128 5 Li s 10 4.758548 1 Li s - 132 -1.935242 7 Li px 76 -1.880294 5 Li pz - 127 -1.733814 7 Li s 69 -1.707645 5 Li s - 74 1.542830 5 Li px 134 1.544595 7 Li pz + 14 16.149677 1 Li s 131 -8.282019 7 Li s + 73 -8.235082 5 Li s 10 4.916760 1 Li s + 132 -1.910660 7 Li px 76 -1.857261 5 Li pz + 127 -1.808059 7 Li s 69 -1.781173 5 Li s + 74 1.489757 5 Li px 134 1.493873 7 Li pz - Vector 25 Occ=0.000000D+00 E=-5.690837D-02 - MO Center= 1.4D+00, -7.5D-01, 1.4D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.683892D-02 + MO Center= 1.3D+00, -3.8D-01, 1.3D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.015720 6 Li s 14 -7.246104 1 Li s - 98 3.431747 6 Li s 105 -1.896054 6 Li pz - 103 -1.859359 6 Li px 53 -1.317754 4 H s - 33 -1.304460 2 H s 150 1.253965 8 H s - 43 -1.171726 3 H s 101 -1.091057 6 Li pz + 102 8.831012 6 Li s 14 -6.744737 1 Li s + 98 3.607858 6 Li s 105 -1.948862 6 Li pz + 103 -1.909834 6 Li px 150 1.497242 8 H s + 43 -1.440355 3 H s 53 -1.357797 4 H s + 33 -1.343076 2 H s 101 -1.170752 6 Li pz - Vector 26 Occ=0.000000D+00 E=-5.578622D-02 - MO Center= -9.6D-01, -2.1D+00, -1.1D+00, r^2= 6.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.562062D-02 + MO Center= -9.4D-01, -2.1D+00, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.490331 1 Li px 131 3.309930 7 Li s - 17 -3.279632 1 Li pz 73 -2.483942 5 Li s - 105 1.460362 6 Li pz 103 -1.249885 6 Li px - 102 -0.848433 6 Li s 76 0.786593 5 Li pz - 132 -0.703506 7 Li px 128 -0.587865 7 Li px + 131 4.090776 7 Li s 15 3.669116 1 Li px + 17 -3.242628 1 Li pz 73 -2.686928 5 Li s + 102 -1.536474 6 Li s 105 1.489620 6 Li pz + 103 -1.113861 6 Li px 76 0.718301 5 Li pz + 128 -0.583020 7 Li px 132 -0.582091 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.517219D-02 - MO Center= -9.3D-01, -1.0D+00, -8.2D-01, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.531853D-02 + MO Center= -8.8D-01, -1.4D+00, -7.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.005660 6 Li s 73 -7.640830 5 Li s - 131 -7.369110 7 Li s 14 -5.864855 1 Li s - 17 -3.150811 1 Li pz 103 -3.043729 6 Li px - 105 -2.816993 6 Li pz 15 -2.785481 1 Li px - 16 2.620579 1 Li py 43 -2.136560 3 H s + 102 19.174571 6 Li s 73 -7.631020 5 Li s + 131 -7.001613 7 Li s 14 -4.415195 1 Li s + 17 -3.164789 1 Li pz 103 -2.715284 6 Li px + 16 2.628059 1 Li py 15 -2.490522 1 Li px + 105 -2.388768 6 Li pz 43 -1.907918 3 H s - Vector 28 Occ=0.000000D+00 E=-5.093256D-02 - MO Center= 4.3D-01, -1.9D+00, 3.8D-01, r^2= 6.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.079567D-02 + MO Center= 3.8D-01, -1.9D+00, 3.3D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.924201 6 Li s 131 -4.001513 7 Li s - 73 -3.935423 5 Li s 14 -2.425332 1 Li s - 16 2.025796 1 Li py 103 -1.940024 6 Li px - 105 -1.896255 6 Li pz 104 1.828810 6 Li py - 15 -1.452035 1 Li px 98 1.417099 6 Li s + 102 11.614851 6 Li s 131 -4.001670 7 Li s + 73 -3.921448 5 Li s 14 -3.142354 1 Li s + 103 -2.036431 6 Li px 16 2.013544 1 Li py + 105 -1.989543 6 Li pz 104 1.805819 6 Li py + 98 1.727277 6 Li s 15 -1.567518 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.723398D-02 - MO Center= -1.5D+00, -1.2D+00, -1.5D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.705703D-02 + MO Center= -1.5D+00, -1.3D+00, -1.5D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.595390 1 Li s 131 -7.808992 7 Li s - 73 -7.676684 5 Li s 102 3.567627 6 Li s - 16 2.835494 1 Li py 15 2.537870 1 Li px - 17 2.531299 1 Li pz 132 -1.975849 7 Li px - 76 -1.957734 5 Li pz 33 -1.400442 2 H s + 14 12.638868 1 Li s 131 -7.767673 7 Li s + 73 -7.665801 5 Li s 102 3.476185 6 Li s + 16 2.871922 1 Li py 15 2.526581 1 Li px + 17 2.508432 1 Li pz 132 -1.940249 7 Li px + 76 -1.923119 5 Li pz 33 -1.410714 2 H s - Vector 30 Occ=0.000000D+00 E=-4.651076D-02 - MO Center= -1.7D-01, -1.1D+00, -1.6D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.596363D-02 + MO Center= -1.5D-01, -1.1D+00, -1.4D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.625046 7 Li s 73 1.572987 5 Li s - 134 1.381933 7 Li pz 74 -1.342456 5 Li px - 133 -1.169828 7 Li py 75 1.150869 5 Li py - 76 1.077657 5 Li pz 132 -1.034040 7 Li px - 69 -0.805631 5 Li s 127 0.809067 7 Li s + 133 -1.332687 7 Li py 75 1.318185 5 Li py + 134 1.179199 7 Li pz 74 -1.143361 5 Li px + 76 0.944716 5 Li pz 127 0.908962 7 Li s + 69 -0.904359 5 Li s 132 -0.902986 7 Li px + 17 -0.892332 1 Li pz 15 0.836474 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.087783D-02 - MO Center= -6.1D-01, -9.4D-01, -6.0D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-4.053282D-02 + MO Center= -6.0D-01, -9.1D-01, -6.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.745160 7 Li s 73 26.160225 5 Li s - 15 -7.793496 1 Li px 17 7.809513 1 Li pz - 134 4.605439 7 Li pz 74 -4.496917 5 Li px - 133 4.077787 7 Li py 75 -4.002442 5 Li py - 127 -3.320696 7 Li s 69 3.299045 5 Li s + 131 -26.297790 7 Li s 73 25.761545 5 Li s + 15 -7.591913 1 Li px 17 7.605201 1 Li pz + 134 4.574220 7 Li pz 74 -4.473817 5 Li px + 133 3.940025 7 Li py 75 -3.872875 5 Li py + 127 -3.450388 7 Li s 69 3.426482 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.866949D-02 - MO Center= 7.6D-02, -2.7D-01, 5.6D-02, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.809548D-02 + MO Center= 5.0D-02, -2.1D-01, 4.5D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.022258 6 Li s 73 -19.402981 5 Li s - 14 18.102012 1 Li s 131 -18.092618 7 Li s - 75 3.392120 5 Li py 76 -3.216276 5 Li pz - 133 3.169827 7 Li py 132 -3.022228 7 Li px - 104 2.777195 6 Li py 105 -2.751173 6 Li pz + 102 19.842537 6 Li s 73 -19.150819 5 Li s + 14 17.857613 1 Li s 131 -17.935723 7 Li s + 75 3.375142 5 Li py 76 -3.174616 5 Li pz + 133 3.171961 7 Li py 132 -2.988181 7 Li px + 104 2.754042 6 Li py 105 -2.691339 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.313951D-02 - MO Center= -1.5D+00, -5.7D-01, -1.6D+00, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-3.264215D-02 + MO Center= -1.6D+00, -5.4D-01, -1.7D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 54.079544 1 Li s 102 -26.092615 6 Li s - 131 -13.908390 7 Li s 73 -12.988103 5 Li s - 16 6.967311 1 Li py 17 4.726016 1 Li pz - 15 4.621436 1 Li px 134 4.276852 7 Li pz - 74 4.202249 5 Li px 105 3.189495 6 Li pz + 14 53.886791 1 Li s 102 -25.162983 6 Li s + 131 -14.265382 7 Li s 73 -13.357709 5 Li s + 16 6.959938 1 Li py 17 4.696978 1 Li pz + 15 4.600774 1 Li px 134 4.269157 7 Li pz + 74 4.199813 5 Li px 105 3.026238 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.006899D-02 - MO Center= 1.1D+00, -1.7D+00, 1.1D+00, r^2= 7.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.954661D-02 + MO Center= 1.1D+00, -1.7D+00, 1.2D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.862510 7 Li s 73 10.745073 5 Li s - 103 -5.412454 6 Li px 105 5.264590 6 Li pz - 132 -3.212174 7 Li px 76 3.020355 5 Li pz - 133 2.104078 7 Li py 75 -2.084621 5 Li py - 134 -1.337932 7 Li pz 74 1.244390 5 Li px + 131 -10.759149 7 Li s 73 10.683678 5 Li s + 103 -5.417892 6 Li px 105 5.270187 6 Li pz + 132 -3.166120 7 Li px 76 2.972486 5 Li pz + 133 2.105745 7 Li py 75 -2.088834 5 Li py + 134 -1.372732 7 Li pz 74 1.268285 5 Li px - Vector 35 Occ=0.000000D+00 E=-2.755977D-02 - MO Center= -4.3D-01, 1.1D+00, -3.8D-01, r^2= 8.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.685699D-02 + MO Center= -4.6D-01, 1.0D+00, -4.0D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.636787 7 Li s 73 22.493003 5 Li s - 132 -5.207434 7 Li px 76 5.104506 5 Li pz - 74 -3.785180 5 Li px 134 3.749214 7 Li pz - 17 3.694087 1 Li pz 15 -3.151421 1 Li px - 75 -2.940083 5 Li py 133 2.941141 7 Li py + 131 -21.729158 7 Li s 73 21.369452 5 Li s + 132 -5.258155 7 Li px 76 5.054314 5 Li pz + 74 -3.589851 5 Li px 134 3.511718 7 Li pz + 17 3.246598 1 Li pz 133 2.687467 7 Li py + 75 -2.664176 5 Li py 15 -2.504946 1 Li px - Vector 36 Occ=0.000000D+00 E=-2.707337D-02 - MO Center= 6.5D-01, -1.0D+00, 5.8D-01, r^2= 6.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.656586D-02 + MO Center= 3.2D-01, -9.1D-01, 2.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.863764 1 Li s 102 -28.523037 6 Li s - 15 7.202134 1 Li px 17 6.916879 1 Li pz - 103 5.891533 6 Li px 105 5.576617 6 Li pz - 73 -5.475449 5 Li s 131 -3.546862 7 Li s - 10 -3.510962 1 Li s 98 2.659537 6 Li s + 14 32.532187 1 Li s 102 -22.051402 6 Li s + 15 6.623953 1 Li px 73 -6.466659 5 Li s + 17 6.264851 1 Li pz 103 4.875407 6 Li px + 105 4.481291 6 Li pz 10 -3.805205 1 Li s + 131 -3.657734 7 Li s 104 2.906333 6 Li py - Vector 37 Occ=0.000000D+00 E=-2.428191D-02 - MO Center= 1.5D+00, -1.2D+00, 1.6D+00, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.345025D-02 + MO Center= 1.8D+00, -1.1D+00, 1.9D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.537716 6 Li s 73 -12.197376 5 Li s - 131 -11.526450 7 Li s 14 -8.358376 1 Li s - 103 -5.778682 6 Li px 105 -5.788585 6 Li pz - 127 -4.240220 7 Li s 69 -4.052093 5 Li s - 104 3.508360 6 Li py 10 3.449296 1 Li s + 102 29.184662 6 Li s 73 -12.847445 5 Li s + 131 -12.002044 7 Li s 103 -5.366425 6 Li px + 105 -5.357069 6 Li pz 10 5.200637 1 Li s + 127 -4.588134 7 Li s 69 -4.351707 5 Li s + 14 -3.970202 1 Li s 104 3.129392 6 Li py - Vector 38 Occ=0.000000D+00 E=-2.274735D-02 - MO Center= -1.1D-01, -6.8D-01, -8.9D-02, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.250238D-02 + MO Center= 9.9D-02, -1.1D+00, 7.7D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.161873 1 Li s 102 -51.680633 6 Li s - 10 10.788538 1 Li s 131 -8.929170 7 Li s - 73 -8.719814 5 Li s 15 8.124827 1 Li px - 17 7.965691 1 Li pz 103 7.661671 6 Li px - 105 7.651884 6 Li pz 98 -6.819818 6 Li s + 14 74.185036 1 Li s 102 -57.831930 6 Li s + 10 9.872715 1 Li s 15 8.801462 1 Li px + 17 8.729012 1 Li pz 103 8.736438 6 Li px + 105 8.725212 6 Li pz 131 -8.509460 7 Li s + 73 -8.024300 5 Li s 98 -6.900836 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.208942D-02 - MO Center= -1.3D-01, 1.5D+00, -2.3D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.164546D-02 + MO Center= -1.4D-01, 1.7D+00, -2.5D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.892857 7 Li s 73 17.063132 5 Li s - 17 7.497956 1 Li pz 15 -7.249590 1 Li px - 69 -4.647239 5 Li s 127 4.477522 7 Li s - 133 4.066099 7 Li py 75 -4.031031 5 Li py - 134 3.295849 7 Li pz 74 -3.116436 5 Li px + 131 -19.811208 7 Li s 73 19.043587 5 Li s + 17 7.793464 1 Li pz 15 -7.647435 1 Li px + 69 -4.593996 5 Li s 127 4.390154 7 Li s + 133 4.333188 7 Li py 75 -4.303900 5 Li py + 134 3.608184 7 Li pz 74 -3.459789 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.023902D-02 - MO Center= 7.9D-02, -1.2D+00, 1.8D-01, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.975176D-02 + MO Center= 7.1D-02, -1.2D+00, 1.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.066809 1 Li s 131 -13.355258 7 Li s - 73 -13.249166 5 Li s 102 8.423703 6 Li s - 98 -6.223842 6 Li s 10 -4.580750 1 Li s - 16 4.104526 1 Li py 53 2.918253 4 H s - 33 2.850903 2 H s 132 -2.591739 7 Li px + 14 13.322223 1 Li s 131 -13.212812 7 Li s + 73 -13.018124 5 Li s 102 12.786213 6 Li s + 98 -5.768120 6 Li s 10 -5.045963 1 Li s + 16 3.928231 1 Li py 53 2.909323 4 H s + 33 2.836215 2 H s 132 -2.635941 7 Li px - Vector 41 Occ=0.000000D+00 E=-1.134438D-02 - MO Center= -5.1D-01, -3.5D-01, -4.6D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.136276D-02 + MO Center= -5.0D-01, -3.4D-01, -4.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.061647 1 Li s 102 -23.988393 6 Li s - 98 -8.757452 6 Li s 15 4.356990 1 Li px - 17 4.312749 1 Li pz 103 3.241742 6 Li px - 105 3.169847 6 Li pz 43 -3.052540 3 H s - 99 2.669001 6 Li px 101 2.634642 6 Li pz + 14 29.321717 1 Li s 102 -23.404415 6 Li s + 98 -8.814981 6 Li s 15 4.320700 1 Li px + 17 4.281496 1 Li pz 103 3.144472 6 Li px + 105 3.073641 6 Li pz 43 -2.957753 3 H s + 99 2.661488 6 Li px 101 2.628844 6 Li pz - Vector 42 Occ=0.000000D+00 E=-1.668253D-03 - MO Center= 2.4D-01, 1.1D+00, 2.6D-01, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-1.687357D-03 + MO Center= 2.9D-01, 1.1D+00, 3.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.703989 1 Li s 73 -17.475436 5 Li s - 131 -17.340301 7 Li s 10 6.491739 1 Li s - 102 5.598111 6 Li s 69 -4.253919 5 Li s - 127 -4.235047 7 Li s 16 4.079632 1 Li py - 76 -2.779803 5 Li pz 132 -2.781149 7 Li px + 14 30.574759 1 Li s 73 -17.433586 5 Li s + 131 -17.324395 7 Li s 10 6.686982 1 Li s + 102 4.663200 6 Li s 69 -4.310717 5 Li s + 127 -4.293379 7 Li s 16 4.148588 1 Li py + 134 2.807206 7 Li pz 74 2.749316 5 Li px - Vector 43 Occ=0.000000D+00 E=-5.016656D-05 - MO Center= -4.6D-01, -1.4D+00, -5.2D-01, r^2= 4.7D+01 + Vector 43 Occ=0.000000D+00 E= 1.337832D-04 + MO Center= -4.4D-01, -1.4D+00, -5.0D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.866822 7 Li s 73 9.370525 5 Li s - 17 4.993815 1 Li pz 15 -4.785607 1 Li px - 133 1.872643 7 Li py 75 -1.802559 5 Li py - 101 1.332684 6 Li pz 99 -1.292690 6 Li px - 130 1.255629 7 Li pz 70 -1.227011 5 Li px + 131 -9.721377 7 Li s 73 9.256042 5 Li s + 17 4.965351 1 Li pz 15 -4.761031 1 Li px + 133 1.844484 7 Li py 75 -1.778908 5 Li py + 101 1.334441 6 Li pz 99 -1.296441 6 Li px + 130 1.243293 7 Li pz 70 -1.215309 5 Li px - Vector 44 Occ=0.000000D+00 E= 5.016420D-03 - MO Center= -6.4D-01, 1.6D-01, -6.5D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 5.132164D-03 + MO Center= -6.5D-01, 1.9D-01, -6.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.058787 1 Li s 73 -7.154756 5 Li s - 131 -6.940422 7 Li s 10 -2.537598 1 Li s - 102 -2.387943 6 Li s 15 2.087017 1 Li px - 69 2.071691 5 Li s 127 2.033982 7 Li s - 17 1.990153 1 Li pz 75 1.902416 5 Li py + 14 16.984483 1 Li s 73 -7.729453 5 Li s + 131 -7.529716 7 Li s 10 -2.564315 1 Li s + 15 2.151980 1 Li px 102 -2.135853 6 Li s + 17 2.061422 1 Li pz 69 2.027785 5 Li s + 75 1.979962 5 Li py 127 1.988366 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.242433D-02 - MO Center= -6.7D-01, -2.3D-01, -7.8D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.261403D-02 + MO Center= -6.7D-01, -2.2D-01, -7.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.854237 7 Li s 69 1.841170 5 Li s - 72 1.334943 5 Li pz 128 -1.289796 7 Li px - 75 -1.121937 5 Li py 133 1.123400 7 Li py - 13 1.008992 1 Li pz 11 -0.949977 1 Li px - 130 0.930672 7 Li pz 70 -0.915912 5 Li px + 127 -1.860426 7 Li s 69 1.844118 5 Li s + 72 1.350186 5 Li pz 128 -1.305893 7 Li px + 75 -1.175039 5 Li py 133 1.177836 7 Li py + 13 1.010412 1 Li pz 131 -0.986155 7 Li s + 130 0.953325 7 Li pz 11 -0.945779 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.548312D-02 - MO Center= -1.9D-01, -4.0D-01, -2.1D-01, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.558859D-02 + MO Center= -1.9D-01, -4.3D-01, -2.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.749807 6 Li s 10 12.558918 1 Li s - 14 12.400449 1 Li s 98 -4.321044 6 Li s - 69 -3.871431 5 Li s 13 3.772386 1 Li pz - 127 -3.765399 7 Li s 11 3.684654 1 Li px - 12 3.077323 1 Li py 101 2.127133 6 Li pz + 102 -12.943193 6 Li s 10 12.712919 1 Li s + 14 12.489261 1 Li s 98 -4.308694 6 Li s + 69 -3.825264 5 Li s 13 3.796579 1 Li pz + 11 3.709768 1 Li px 127 -3.712080 7 Li s + 12 3.104438 1 Li py 101 2.144853 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.796637D-02 - MO Center= -4.5D-01, -1.1D+00, -3.5D-01, r^2= 2.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.812112D-02 + MO Center= -4.4D-01, -1.1D+00, -3.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.593790 5 Li s 131 -16.560083 7 Li s - 33 -7.560221 2 H s 53 7.525717 4 H s - 127 3.107133 7 Li s 15 -3.049410 1 Li px - 17 2.879900 1 Li pz 132 -2.632280 7 Li px - 69 -2.576313 5 Li s 76 2.538215 5 Li pz + 73 16.824138 5 Li s 131 -16.787100 7 Li s + 33 -7.629266 2 H s 53 7.602471 4 H s + 127 3.140287 7 Li s 15 -3.077914 1 Li px + 17 2.907418 1 Li pz 132 -2.668443 7 Li px + 69 -2.606885 5 Li s 76 2.572971 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.287995D-02 - MO Center= -6.6D-01, -4.6D-01, -6.8D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.302844D-02 + MO Center= -6.6D-01, -4.5D-01, -6.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.933813 1 Li s 73 -9.403106 5 Li s - 131 -9.406579 7 Li s 98 -7.076544 6 Li s - 127 -5.718232 7 Li s 69 -5.661190 5 Li s - 10 4.837346 1 Li s 16 3.572821 1 Li py - 53 3.116323 4 H s 33 3.035370 2 H s + 14 20.256314 1 Li s 73 -9.585441 5 Li s + 131 -9.576370 7 Li s 98 -7.092320 6 Li s + 127 -5.913138 7 Li s 69 -5.852766 5 Li s + 10 5.108598 1 Li s 16 3.628814 1 Li py + 53 3.149356 4 H s 33 3.073259 2 H s - Vector 49 Occ=0.000000D+00 E= 2.773537D-02 - MO Center= 1.9D-01, -8.1D-01, 1.9D-01, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.779645D-02 + MO Center= 2.0D-01, -7.4D-01, 2.1D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.532299 6 Li s 98 17.125790 6 Li s - 73 7.750859 5 Li s 131 7.677090 7 Li s - 10 -6.689159 1 Li s 33 -4.350100 2 H s - 43 4.269532 3 H s 53 -4.251324 4 H s - 150 -3.633951 8 H s 99 -3.498902 6 Li px + 102 -18.491748 6 Li s 98 17.318996 6 Li s + 73 7.604016 5 Li s 131 7.505152 7 Li s + 10 -6.882226 1 Li s 43 4.416977 3 H s + 33 -4.320147 2 H s 53 -4.220622 4 H s + 150 -3.725026 8 H s 99 -3.538173 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.930499D-02 - MO Center= 3.4D-01, -4.7D-01, 1.9D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.953605D-02 + MO Center= 3.7D-01, -5.0D-01, 2.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.270684 7 Li s 73 8.625652 5 Li s - 69 -3.187221 5 Li s 127 2.955045 7 Li s - 103 -2.868670 6 Li px 105 2.878993 6 Li pz - 132 -2.201273 7 Li px 76 2.151552 5 Li pz - 101 -1.969766 6 Li pz 99 1.923205 6 Li px + 131 -9.729774 7 Li s 73 9.071147 5 Li s + 69 -3.261260 5 Li s 127 3.020631 7 Li s + 105 2.949533 6 Li pz 103 -2.933090 6 Li px + 132 -2.257295 7 Li px 76 2.209932 5 Li pz + 101 -1.993247 6 Li pz 99 1.943830 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.460170D-02 - MO Center= -8.7D-01, -6.0D-01, -3.2D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.442383D-02 + MO Center= -7.4D-01, -6.2D-01, -4.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.046331 1 Li s 131 -12.541122 7 Li s - 10 -8.602550 1 Li s 102 -7.642525 6 Li s - 33 6.350062 2 H s 73 -6.170081 5 Li s - 53 5.224817 4 H s 16 3.099602 1 Li py - 17 2.904856 1 Li pz 134 2.620104 7 Li pz + 14 27.547779 1 Li s 131 -12.115938 7 Li s + 10 -8.336480 1 Li s 73 -8.302515 5 Li s + 102 -6.418319 6 Li s 33 6.183837 2 H s + 53 5.584485 4 H s 16 3.190196 1 Li py + 17 2.530120 1 Li pz 134 2.511090 7 Li pz - Vector 52 Occ=0.000000D+00 E= 3.498710D-02 - MO Center= -3.4D-01, -9.2D-02, -9.1D-01, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.516059D-02 + MO Center= -4.5D-01, -6.8D-02, -8.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.875333 5 Li s 131 -18.362271 7 Li s - 15 -5.058059 1 Li px 53 -5.052606 4 H s - 17 4.590324 1 Li pz 127 3.765307 7 Li s - 14 -3.736060 1 Li s 74 -3.355636 5 Li px - 33 3.048418 2 H s 69 -2.983463 5 Li s + 73 20.555502 5 Li s 131 -19.141328 7 Li s + 15 -4.978514 1 Li px 17 4.775717 1 Li pz + 53 -4.740679 4 H s 127 3.636786 7 Li s + 33 3.438675 2 H s 74 -3.291469 5 Li px + 69 -3.098522 5 Li s 134 3.001851 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.825635D-02 - MO Center= 1.5D-02, -4.7D-01, 7.4D-02, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.800285D-02 + MO Center= 2.3D-02, -3.3D-01, 1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.788401 1 Li s 73 -8.749000 5 Li s - 131 -7.425296 7 Li s 98 -3.846966 6 Li s - 69 2.456074 5 Li s 127 2.314566 7 Li s - 43 2.053786 3 H s 150 -1.947122 8 H s - 104 1.842525 6 Li py 100 -1.757495 6 Li py + 14 12.551840 1 Li s 73 -8.142884 5 Li s + 131 -6.615652 7 Li s 98 -4.391199 6 Li s + 69 2.545407 5 Li s 102 2.518998 6 Li s + 127 2.383109 7 Li s 43 2.042352 3 H s + 104 1.965853 6 Li py 150 -1.970482 8 H s - Vector 54 Occ=0.000000D+00 E= 5.035289D-02 - MO Center= -6.5D-01, -1.0D+00, -6.4D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.005671D-02 + MO Center= -6.9D-01, -1.1D+00, -6.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.795462 1 Li s 102 -15.376785 6 Li s - 10 -13.905679 1 Li s 131 -9.347574 7 Li s - 73 -9.170405 5 Li s 98 4.644638 6 Li s - 127 4.645121 7 Li s 69 4.609849 5 Li s - 15 3.965622 1 Li px 17 3.965322 1 Li pz + 14 38.182110 1 Li s 102 -18.220351 6 Li s + 10 -13.857148 1 Li s 131 -9.609584 7 Li s + 73 -9.417685 5 Li s 98 4.607805 6 Li s + 127 4.506529 7 Li s 69 4.466986 5 Li s + 15 4.400346 1 Li px 17 4.396804 1 Li pz - Vector 55 Occ=0.000000D+00 E= 5.549230D-02 - MO Center= -8.3D-01, -3.8D-01, -8.9D-01, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.557043D-02 + MO Center= -7.6D-01, -3.6D-01, -8.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.484575 6 Li s 14 20.163470 1 Li s - 10 9.140096 1 Li s 69 -7.069597 5 Li s - 127 -6.804653 7 Li s 12 4.239856 1 Li py - 17 3.990657 1 Li pz 15 3.849516 1 Li px - 53 3.449373 4 H s 103 3.395322 6 Li px + 102 22.393076 6 Li s 14 -20.051139 1 Li s + 10 -9.783442 1 Li s 69 7.256729 5 Li s + 127 7.011480 7 Li s 12 -4.269680 1 Li py + 17 -3.987065 1 Li pz 15 -3.859965 1 Li px + 53 -3.665713 4 H s 103 -3.527790 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.298174D-02 - MO Center= 4.7D-01, -5.9D-01, 5.4D-01, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 6.314400D-02 + MO Center= 4.5D-01, -6.3D-01, 5.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.903272 7 Li s 73 9.607208 5 Li s - 33 -4.860758 2 H s 53 4.328117 4 H s - 127 3.594536 7 Li s 69 -3.251382 5 Li s - 132 -1.994294 7 Li px 76 1.932532 5 Li pz - 15 -1.885655 1 Li px 134 1.857660 7 Li pz + 131 -9.758391 7 Li s 73 9.383049 5 Li s + 33 -4.775061 2 H s 53 4.249106 4 H s + 127 3.320783 7 Li s 69 -3.040415 5 Li s + 132 -2.049843 7 Li px 76 1.962007 5 Li pz + 134 1.796033 7 Li pz 74 -1.756808 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.628432D-02 - MO Center= -7.7D-01, -7.3D-01, -8.1D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.634396D-02 + MO Center= -2.6D-01, -1.7D-01, -4.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.415483 7 Li s 102 5.377507 6 Li s - 69 -4.832060 5 Li s 73 4.325351 5 Li s - 127 4.280325 7 Li s 14 -4.231277 1 Li s - 13 -3.247677 1 Li pz 15 -3.177344 1 Li px - 11 2.720774 1 Li px 17 2.230862 1 Li pz + 102 21.590788 6 Li s 14 -16.601415 1 Li s + 131 -5.813908 7 Li s 69 -4.508778 5 Li s + 15 -3.701617 1 Li px 105 -3.457171 6 Li pz + 13 -3.003346 1 Li pz 43 2.991775 3 H s + 103 -2.960518 6 Li px 150 -2.666639 8 H s - Vector 58 Occ=0.000000D+00 E= 6.695284D-02 - MO Center= -2.3D-02, 3.8D-01, 6.1D-02, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 6.659786D-02 + MO Center= -5.6D-01, -2.9D-01, -3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.304365 6 Li s 14 -22.215809 1 Li s - 103 -4.305797 6 Li px 43 4.103990 3 H s - 105 -4.118074 6 Li pz 73 -4.038952 5 Li s - 150 -3.684253 8 H s 17 -3.078257 1 Li pz - 127 -2.672653 7 Li s 104 2.420012 6 Li py + 102 18.259858 6 Li s 14 -14.029507 1 Li s + 73 -6.489161 5 Li s 127 -5.060625 7 Li s + 17 -3.781525 1 Li pz 11 -3.123135 1 Li px + 103 -3.014250 6 Li px 43 2.582104 3 H s + 69 2.492893 5 Li s 131 2.466371 7 Li s - Vector 59 Occ=0.000000D+00 E= 7.488399D-02 - MO Center= -1.1D-01, -6.4D-01, -1.3D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.504833D-02 + MO Center= -1.2D-01, -6.4D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.795509 1 Li s 53 -7.933538 4 H s - 33 -7.611332 2 H s 98 6.632864 6 Li s - 102 -4.944576 6 Li s 43 2.181012 3 H s - 73 -2.124667 5 Li s 150 -2.054194 8 H s - 131 -1.835054 7 Li s 10 1.633222 1 Li s + 14 9.648154 1 Li s 53 -7.920733 4 H s + 33 -7.596890 2 H s 98 6.657490 6 Li s + 102 -5.863056 6 Li s 73 -2.095665 5 Li s + 43 2.057948 3 H s 150 -1.929981 8 H s + 131 -1.797527 7 Li s 10 1.627902 1 Li s - Vector 60 Occ=0.000000D+00 E= 9.921000D-02 - MO Center= 2.7D-01, -7.2D-01, 2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.944432D-02 + MO Center= 2.8D-01, -7.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.504490 1 Li s 98 -7.980549 6 Li s - 102 -6.511694 6 Li s 131 -5.155566 7 Li s - 73 -5.075113 5 Li s 10 4.631778 1 Li s - 99 2.558319 6 Li px 101 2.542134 6 Li pz - 53 2.420735 4 H s 33 2.366346 2 H s + 14 17.625261 1 Li s 98 -7.971896 6 Li s + 102 -6.584342 6 Li s 131 -5.186931 7 Li s + 73 -5.103334 5 Li s 10 4.689425 1 Li s + 99 2.563617 6 Li px 101 2.546855 6 Li pz + 53 2.346490 4 H s 33 2.291727 2 H s - Vector 61 Occ=0.000000D+00 E= 1.225896D-01 - MO Center= -2.4D-01, 1.2D-01, -4.9D-01, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 1.227031D-01 + MO Center= -2.5D-01, 1.2D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.977331 2 H s 52 -0.848333 4 H s - 53 -0.645875 4 H s 33 0.630158 2 H s - 95 0.574392 6 Li px 97 -0.554924 6 Li pz - 87 0.474757 5 Li dyz 142 -0.466119 7 Li dxy - 85 -0.455704 5 Li dxz 83 -0.441895 5 Li dxx + 32 0.973209 2 H s 52 -0.859790 4 H s + 53 -0.678666 4 H s 33 0.670052 2 H s + 95 0.575186 6 Li px 97 -0.564896 6 Li pz + 87 0.478177 5 Li dyz 142 -0.470944 7 Li dxy + 85 -0.446270 5 Li dxz 83 -0.434031 5 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.236795D-01 - MO Center= -2.8D-01, -3.6D-01, -7.0D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.239624D-01 + MO Center= -2.7D-01, -3.6D-01, -8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.436475 1 Li s 102 -3.473034 6 Li s - 98 1.038683 6 Li s 94 -0.903817 6 Li s - 52 0.849868 4 H s 143 -0.825030 7 Li dxz - 85 -0.737490 5 Li dxz 32 0.675142 2 H s - 103 0.671307 6 Li px 105 0.667231 6 Li pz + 14 4.796334 1 Li s 102 -3.691859 6 Li s + 98 0.986322 6 Li s 94 -0.893054 6 Li s + 52 0.843235 4 H s 143 -0.827624 7 Li dxz + 85 -0.748734 5 Li dxz 103 0.704821 6 Li px + 105 0.699289 6 Li pz 32 0.688300 2 H s - Vector 63 Occ=0.000000D+00 E= 1.313016D-01 - MO Center= -5.4D-01, -5.5D-01, -4.9D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.313109D-01 + MO Center= -5.4D-01, -5.5D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.081745 1 Li s 98 -3.186824 6 Li s - 127 -2.427806 7 Li s 69 -2.377283 5 Li s - 33 1.899612 2 H s 53 1.618030 4 H s - 11 1.290414 1 Li px 6 -1.242572 1 Li s - 13 1.222593 1 Li pz 102 1.067838 6 Li s + 10 6.171247 1 Li s 98 -3.184242 6 Li s + 127 -2.461150 7 Li s 69 -2.410442 5 Li s + 33 1.895692 2 H s 53 1.623213 4 H s + 11 1.309772 1 Li px 6 -1.258612 1 Li s + 13 1.243207 1 Li pz 102 1.065880 6 Li s - Vector 64 Occ=0.000000D+00 E= 1.397310D-01 - MO Center= 9.4D-02, -7.0D-01, 5.0D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.399664D-01 + MO Center= 9.3D-02, -7.0D-01, 4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.047105 4 H s 33 4.976795 2 H s - 131 1.570744 7 Li s 73 -1.542370 5 Li s - 69 1.001473 5 Li s 127 -0.891826 7 Li s - 13 -0.789617 1 Li pz 116 0.724080 6 Li dyz - 113 -0.707848 6 Li dxy 101 -0.701443 6 Li pz + 53 -5.098018 4 H s 33 5.032149 2 H s + 131 1.620031 7 Li s 73 -1.592172 5 Li s + 69 1.028041 5 Li s 127 -0.921775 7 Li s + 13 -0.792231 1 Li pz 116 0.725021 6 Li dyz + 113 -0.708796 6 Li dxy 11 0.700254 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.717932D-01 - MO Center= -5.0D-02, -4.8D-01, -4.2D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.719176D-01 + MO Center= -5.0D-02, -4.8D-01, -4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.525784 2 H s 53 -2.515561 4 H s - 73 -0.984307 5 Li s 131 0.938873 7 Li s - 84 -0.735207 5 Li dxy 145 0.712309 7 Li dyz - 142 0.670836 7 Li dxy 87 -0.651508 5 Li dyz - 116 -0.608023 6 Li dyz 113 0.592834 6 Li dxy + 33 2.544950 2 H s 53 -2.538043 4 H s + 73 -0.986869 5 Li s 131 0.945582 7 Li s + 84 -0.743787 5 Li dxy 145 0.720182 7 Li dyz + 142 0.664946 7 Li dxy 87 -0.645149 5 Li dyz + 116 -0.607920 6 Li dyz 113 0.593795 6 Li dxy - Vector 66 Occ=0.000000D+00 E= 1.754476D-01 - MO Center= -8.9D-02, -6.3D-01, -9.5D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.756650D-01 + MO Center= -8.7D-02, -6.3D-01, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.244667 1 Li s 14 5.092541 1 Li s - 131 -3.321645 7 Li s 73 -3.270826 5 Li s - 69 -3.003717 5 Li s 127 -3.012149 7 Li s - 98 -2.926707 6 Li s 33 2.788514 2 H s - 53 2.783428 4 H s 12 1.913578 1 Li py + 10 6.329728 1 Li s 14 5.252126 1 Li s + 131 -3.406459 7 Li s 73 -3.358615 5 Li s + 69 -3.077764 5 Li s 127 -3.086219 7 Li s + 98 -2.984847 6 Li s 33 2.858853 2 H s + 53 2.848337 4 H s 12 1.935461 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.918039D-01 + Vector 67 Occ=0.000000D+00 E= 1.926592D-01 MO Center= -4.1D-01, 4.9D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.062754 5 Li s 131 2.967544 7 Li s - 33 2.811944 2 H s 53 -2.698096 4 H s - 85 1.033056 5 Li dxz 143 -1.014617 7 Li dxz - 15 0.965808 1 Li px 17 -0.959720 1 Li pz - 65 0.750526 5 Li s 123 -0.753745 7 Li s + 73 -3.122081 5 Li s 131 3.027342 7 Li s + 33 2.862046 2 H s 53 -2.746532 4 H s + 85 1.035238 5 Li dxz 143 -1.016554 7 Li dxz + 15 0.975177 1 Li px 17 -0.968267 1 Li pz + 65 0.768621 5 Li s 123 -0.770853 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.066199D-01 - MO Center= -3.3D-01, -5.7D-01, -3.9D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.067336D-01 + MO Center= -3.3D-01, -5.7D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.463267 2 H s 53 -2.245926 4 H s - 69 -1.127003 5 Li s 84 -1.056164 5 Li dxy - 145 1.056817 7 Li dyz 127 1.023720 7 Li s - 9 -0.950397 1 Li pz 7 0.916487 1 Li px - 101 -0.852347 6 Li pz 99 0.807332 6 Li px + 33 2.483727 2 H s 53 -2.271158 4 H s + 69 -1.107602 5 Li s 84 -1.060826 5 Li dxy + 145 1.061809 7 Li dyz 127 1.007698 7 Li s + 9 -0.961533 1 Li pz 7 0.926584 1 Li px + 101 -0.853940 6 Li pz 99 0.808821 6 Li px - Vector 69 Occ=0.000000D+00 E= 2.140680D-01 - MO Center= -2.7D-01, -8.4D-01, -2.4D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.144103D-01 + MO Center= -2.8D-01, -8.4D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.131625 1 Li s 10 4.844104 1 Li s - 98 -2.599894 6 Li s 127 -2.594980 7 Li s - 69 -2.535462 5 Li s 53 2.447300 4 H s - 33 2.321208 2 H s 102 -2.149997 6 Li s - 131 -1.959597 7 Li s 73 -1.818206 5 Li s + 14 6.290281 1 Li s 10 4.862491 1 Li s + 127 -2.643442 7 Li s 69 -2.583436 5 Li s + 98 -2.523178 6 Li s 53 2.433628 4 H s + 102 -2.352810 6 Li s 33 2.298548 2 H s + 131 -1.940049 7 Li s 73 -1.790621 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.191310D-01 - MO Center= -4.5D-02, -7.8D-01, -6.8D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.195804D-01 + MO Center= -5.0D-02, -7.8D-01, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.084265 4 H s 33 2.879244 2 H s - 102 2.866700 6 Li s 94 -2.668910 6 Li s - 97 1.689594 6 Li pz 95 1.654468 6 Li px - 127 -1.560779 7 Li s 69 -1.541699 5 Li s - 26 1.306544 1 Li dxz 98 -1.194473 6 Li s + 53 3.090368 4 H s 102 3.075401 6 Li s + 33 2.886721 2 H s 94 -2.753955 6 Li s + 97 1.751767 6 Li pz 95 1.716287 6 Li px + 127 -1.534200 7 Li s 69 -1.520102 5 Li s + 26 1.331917 1 Li dxz 98 -1.199753 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.273862D-01 - MO Center= 1.5D-01, -8.2D-01, -1.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.275623D-01 + MO Center= 1.7D-01, -8.4D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.693942 6 Li s 102 -3.753015 6 Li s - 73 2.234784 5 Li s 33 -2.199239 2 H s - 69 -1.966852 5 Li s 95 -1.565133 6 Li px - 32 -1.150809 2 H s 87 1.113430 5 Li dyz - 6 -1.076489 1 Li s 94 1.037311 6 Li s + 98 4.709496 6 Li s 102 -3.804968 6 Li s + 33 -2.449849 2 H s 73 2.412288 5 Li s + 69 -2.007713 5 Li s 95 -1.649075 6 Li px + 32 -1.307985 2 H s 87 1.149755 5 Li dyz + 6 -1.073369 1 Li s 94 1.056282 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.287267D-01 - MO Center= -7.6D-01, -1.2D+00, -4.8D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.287374D-01 + MO Center= -7.5D-01, -1.2D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.853190 4 H s 131 -3.253290 7 Li s - 33 -3.150171 2 H s 52 2.902940 4 H s - 32 -2.738462 2 H s 73 2.443375 5 Li s - 127 2.182637 7 Li s 97 1.943239 6 Li pz - 98 -1.454453 6 Li s 69 -1.388167 5 Li s + 53 3.923080 4 H s 131 -3.373194 7 Li s + 33 -3.064638 2 H s 52 2.930466 4 H s + 32 -2.739807 2 H s 73 2.415869 5 Li s + 127 2.235400 7 Li s 97 1.994521 6 Li pz + 98 -1.713903 6 Li s 102 1.567928 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.602476D-01 - MO Center= 1.6D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.605602D-01 + MO Center= 1.7D-01, -1.1D+00, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.956275 1 Li s 98 -5.277709 6 Li s - 33 4.350908 2 H s 102 -3.419164 6 Li s - 53 3.135942 4 H s 73 -3.074348 5 Li s - 10 -2.710070 1 Li s 6 -2.618198 1 Li s - 69 2.166455 5 Li s 131 -2.151828 7 Li s + 14 9.539704 1 Li s 98 -5.266719 6 Li s + 33 4.331653 2 H s 102 -3.842346 6 Li s + 53 3.222137 4 H s 73 -3.124363 5 Li s + 10 -2.773049 1 Li s 6 -2.756831 1 Li s + 131 -2.257571 7 Li s 9 -2.190034 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.612035D-01 - MO Center= 1.3D-01, -6.5D-01, 5.1D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.616494D-01 + MO Center= 1.3D-01, -6.4D-01, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.662705 4 H s 127 2.754266 7 Li s - 131 -2.524204 7 Li s 69 -2.005565 5 Li s - 14 1.959883 1 Li s 52 1.652910 4 H s - 33 -1.490036 2 H s 98 -1.378521 6 Li s - 87 1.297322 5 Li dyz 113 1.266347 6 Li dxy + 53 3.624565 4 H s 127 2.758226 7 Li s + 131 -2.549135 7 Li s 69 -2.090007 5 Li s + 14 1.861195 1 Li s 52 1.674820 4 H s + 33 -1.605830 2 H s 87 1.312506 5 Li dyz + 98 -1.251882 6 Li s 113 1.246997 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.802845D-01 - MO Center= 1.9D-01, -8.7D-01, 2.8D-01, r^2= 1.4D+01 + Vector 75 Occ=0.000000D+00 E= 2.803168D-01 + MO Center= 2.0D-01, -8.4D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.981802 6 Li s 14 -6.272350 1 Li s - 10 -5.179256 1 Li s 33 4.844929 2 H s - 53 4.670590 4 H s 94 -4.644309 6 Li s - 32 3.964078 2 H s 52 3.731574 4 H s - 95 2.777875 6 Li px 97 2.677924 6 Li pz + 102 9.389116 6 Li s 14 -6.741554 1 Li s + 10 -4.978597 1 Li s 33 4.903190 2 H s + 94 -4.818195 6 Li s 53 4.721541 4 H s + 32 4.022313 2 H s 52 3.779780 4 H s + 95 2.899506 6 Li px 97 2.794633 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.855788D-01 - MO Center= -7.1D-01, -9.5D-01, -7.0D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.857225D-01 + MO Center= -7.0D-01, -9.5D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.857569 1 Li s 102 -5.268378 6 Li s - 131 -3.237392 7 Li s 73 -3.199663 5 Li s - 10 -2.573769 1 Li s 98 2.042630 6 Li s - 6 -1.849242 1 Li s 7 -1.550300 1 Li px - 9 -1.544138 1 Li pz 27 1.305468 1 Li dyy + 14 11.932564 1 Li s 102 -5.432900 6 Li s + 131 -3.187873 7 Li s 73 -3.156734 5 Li s + 10 -2.819899 1 Li s 98 2.209300 6 Li s + 6 -1.919208 1 Li s 7 -1.622809 1 Li px + 9 -1.616081 1 Li pz 27 1.319669 1 Li dyy - Vector 77 Occ=0.000000D+00 E= 3.056270D-01 - MO Center= 3.0D-01, -7.2D-01, 2.9D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.048328D-01 + MO Center= 2.9D-01, -7.1D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.639199 6 Li s 14 -10.515257 1 Li s - 10 7.187409 1 Li s 94 -5.639987 6 Li s - 98 -5.228118 6 Li s 97 4.463163 6 Li pz - 95 4.335712 6 Li px 7 4.070767 1 Li px - 9 4.048379 1 Li pz 6 4.012016 1 Li s + 102 11.621120 6 Li s 14 -10.382664 1 Li s + 10 7.242863 1 Li s 94 -5.568675 6 Li s + 98 -5.253328 6 Li s 97 4.426183 6 Li pz + 95 4.302415 6 Li px 7 4.075033 1 Li px + 9 4.050531 1 Li pz 6 4.014896 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.201341D-01 - MO Center= 1.9D-01, -7.7D-01, 2.5D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.196226D-01 + MO Center= 1.8D-01, -7.4D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.136612 2 H s 52 -6.077357 4 H s - 131 4.472228 7 Li s 53 -4.389047 4 H s - 73 -4.285832 5 Li s 33 4.230514 2 H s - 97 -4.000151 6 Li pz 95 3.941473 6 Li px - 123 -2.631487 7 Li s 65 2.387172 5 Li s + 32 6.123061 2 H s 52 -6.085635 4 H s + 131 4.622663 7 Li s 73 -4.453981 5 Li s + 53 -4.402024 4 H s 33 4.236588 2 H s + 97 -3.976853 6 Li pz 95 3.929702 6 Li px + 123 -2.689910 7 Li s 65 2.467297 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.281468D-01 - MO Center= -2.9D-01, 4.3D-01, -3.4D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.285088D-01 + MO Center= -3.1D-01, 4.3D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.139111 6 Li s 14 -6.751041 1 Li s - 26 2.309202 1 Li dxz 65 2.145079 5 Li s - 69 2.073812 5 Li s 73 -2.064563 5 Li s - 10 -1.982753 1 Li s 123 1.981521 7 Li s - 127 1.962118 7 Li s 52 -1.862719 4 H s + 102 10.316044 6 Li s 14 -6.843675 1 Li s + 26 2.351436 1 Li dxz 65 2.220483 5 Li s + 10 -2.196343 1 Li s 69 2.158596 5 Li s + 73 -2.093203 5 Li s 123 2.083801 7 Li s + 127 2.064247 7 Li s 52 -1.940217 4 H s - Vector 80 Occ=0.000000D+00 E= 3.473311D-01 - MO Center= -1.9D-01, 4.2D-01, -2.3D-01, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.481618D-01 + MO Center= -1.5D-01, 4.8D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.047302 1 Li s 102 -5.163213 6 Li s - 26 -2.086312 1 Li dxz 127 -1.781603 7 Li s - 52 1.664766 4 H s 32 1.639248 2 H s - 69 -1.641842 5 Li s 123 -1.497087 7 Li s - 65 -1.306969 5 Li s 124 -1.179068 7 Li px + 14 7.026401 1 Li s 102 -4.960512 6 Li s + 26 -2.013554 1 Li dxz 127 -1.905825 7 Li s + 52 1.700994 4 H s 123 -1.650964 7 Li s + 32 1.556554 2 H s 69 -1.562427 5 Li s + 73 -1.531382 5 Li s 65 -1.223589 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.506828D-01 - MO Center= -3.2D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.498096D-01 + MO Center= -3.1D-01, 5.6D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.772177 5 Li s 131 -7.739871 7 Li s - 65 -2.849945 5 Li s 123 2.827678 7 Li s - 69 -2.490133 5 Li s 127 2.451471 7 Li s - 7 2.182869 1 Li px 9 -2.178450 1 Li pz - 126 -1.772690 7 Li pz 66 1.756200 5 Li px + 131 -7.748509 7 Li s 73 7.687736 5 Li s + 65 -2.871293 5 Li s 123 2.695649 7 Li s + 69 -2.499448 5 Li s 127 2.290710 7 Li s + 9 -2.270663 1 Li pz 7 2.195542 1 Li px + 66 1.824019 5 Li px 126 -1.778783 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.605286D-01 - MO Center= -3.3D-01, 2.4D-01, -4.5D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.605501D-01 + MO Center= -3.3D-01, 2.2D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.136304 1 Li s 102 -4.903677 6 Li s - 65 -2.117153 5 Li s 123 -1.947214 7 Li s - 6 -1.439569 1 Li s 69 -1.336312 5 Li s - 53 -1.231762 4 H s 33 -1.225089 2 H s - 98 1.221578 6 Li s 127 -1.205165 7 Li s + 14 6.783491 1 Li s 102 -4.642495 6 Li s + 65 -1.965440 5 Li s 123 -1.819026 7 Li s + 6 -1.428027 1 Li s 53 -1.288841 4 H s + 33 -1.278341 2 H s 69 -1.213798 5 Li s + 98 1.178212 6 Li s 127 -1.108826 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.685933D-01 - MO Center= -5.5D-01, -3.6D-01, -5.2D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.689316D-01 + MO Center= -5.5D-01, -3.6D-01, -5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.608250 7 Li s 73 3.580123 5 Li s - 13 0.971324 1 Li pz 53 -0.964809 4 H s - 11 -0.937775 1 Li px 33 0.910225 2 H s - 70 -0.852348 5 Li px 130 0.851956 7 Li pz - 69 0.776182 5 Li s 76 0.759341 5 Li pz + 131 -3.596716 7 Li s 73 3.576418 5 Li s + 13 0.975907 1 Li pz 53 -0.964847 4 H s + 11 -0.942914 1 Li px 33 0.912693 2 H s + 70 -0.855708 5 Li px 130 0.854628 7 Li pz + 69 0.805035 5 Li s 105 0.760353 6 Li pz - Vector 84 Occ=0.000000D+00 E= 3.744147D-01 - MO Center= 1.6D-01, 9.4D-01, 1.5D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.737203D-01 + MO Center= 1.6D-01, 1.1D+00, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.057841 6 Li s 131 -2.556045 7 Li s - 69 -2.313785 5 Li s 73 -2.320895 5 Li s - 127 -2.300915 7 Li s 65 -2.122487 5 Li s - 123 -2.039965 7 Li s 14 1.845092 1 Li s - 43 1.694320 3 H s 32 -1.601954 2 H s + 131 -2.889402 7 Li s 102 2.863369 6 Li s + 14 2.709484 1 Li s 73 -2.627313 5 Li s + 69 -2.393009 5 Li s 127 -2.375312 7 Li s + 65 -2.211682 5 Li s 123 -2.120537 7 Li s + 43 1.765616 3 H s 32 -1.501971 2 H s - Vector 85 Occ=0.000000D+00 E= 3.828757D-01 - MO Center= -6.2D-01, -7.4D-02, -5.2D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.831965D-01 + MO Center= -6.3D-01, -1.2D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.714605 7 Li s 73 4.409416 5 Li s - 65 -1.834014 5 Li s 123 1.801083 7 Li s - 69 -1.673506 5 Li s 127 1.590417 7 Li s - 17 1.351515 1 Li pz 15 -1.257601 1 Li px - 28 -0.975200 1 Li dyz 68 -0.956231 5 Li pz + 131 -4.766001 7 Li s 73 4.422218 5 Li s + 65 -1.881830 5 Li s 123 1.853494 7 Li s + 69 -1.726566 5 Li s 127 1.652839 7 Li s + 17 1.373913 1 Li pz 15 -1.269436 1 Li px + 28 -0.971232 1 Li dyz 25 0.944853 1 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.882630D-01 - MO Center= -6.3D-02, 3.2D-01, -1.9D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.877133D-01 + MO Center= -4.4D-02, 1.4D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.395465 1 Li s 73 -4.598404 5 Li s - 131 -4.378071 7 Li s 94 -2.774779 6 Li s - 98 -2.090326 6 Li s 16 1.428154 1 Li py - 117 1.338705 6 Li dzz 115 1.323975 6 Li dyy - 112 1.316769 6 Li dxx 102 -1.216045 6 Li s + 14 10.526009 1 Li s 73 -4.604876 5 Li s + 131 -4.321682 7 Li s 94 -2.883659 6 Li s + 98 -2.120126 6 Li s 16 1.440162 1 Li py + 117 1.413125 6 Li dzz 115 1.398243 6 Li dyy + 102 -1.390037 6 Li s 112 1.390298 6 Li dxx - Vector 87 Occ=0.000000D+00 E= 4.044321D-01 - MO Center= -2.2D-01, -1.1D+00, -2.7D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.045161D-01 + MO Center= -2.2D-01, -1.1D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.661893 1 Li s 131 -3.962112 7 Li s - 10 -3.869397 1 Li s 73 -3.863533 5 Li s - 127 2.652630 7 Li s 69 2.600905 5 Li s - 6 -2.483640 1 Li s 94 -2.164402 6 Li s - 33 -2.047739 2 H s 53 -2.052763 4 H s + 14 6.773135 1 Li s 10 -4.138951 1 Li s + 131 -3.996024 7 Li s 73 -3.889393 5 Li s + 127 2.768459 7 Li s 69 2.713275 5 Li s + 6 -2.654628 1 Li s 53 -2.123435 4 H s + 33 -2.108974 2 H s 94 -2.057987 6 Li s - Vector 88 Occ=0.000000D+00 E= 4.080858D-01 - MO Center= -1.7D-01, -4.2D-02, -2.1D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.083374D-01 + MO Center= -1.4D-01, -8.2D-02, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.460051 6 Li px 97 -2.457068 6 Li pz - 52 -2.049248 4 H s 32 2.010279 2 H s - 33 1.784561 2 H s 53 -1.766284 4 H s - 112 -1.503588 6 Li dxx 66 -1.463348 5 Li px - 117 1.432187 6 Li dzz 126 1.433439 7 Li pz + 95 2.586141 6 Li px 97 -2.569166 6 Li pz + 52 -2.102930 4 H s 32 2.064065 2 H s + 33 1.610961 2 H s 53 -1.568973 4 H s + 112 -1.486130 6 Li dxx 66 -1.452447 5 Li px + 126 1.410985 7 Li pz 117 1.391356 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.117242D-01 - MO Center= 6.1D-01, -1.1D+00, 6.3D-01, r^2= 7.3D+00 + Vector 89 Occ=0.000000D+00 E= 4.122211D-01 + MO Center= 5.8D-01, -1.1D+00, 6.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.027337 5 Li s 131 -1.810194 7 Li s - 53 1.376306 4 H s 33 -1.275239 2 H s - 95 0.883833 6 Li px 99 -0.814333 6 Li px - 101 0.815688 6 Li pz 97 -0.803023 6 Li pz - 93 0.670380 6 Li pz 69 -0.661921 5 Li s + 73 2.023089 5 Li s 131 -1.774651 7 Li s + 53 1.657710 4 H s 33 -1.542705 2 H s + 101 0.775892 6 Li pz 99 -0.746049 6 Li px + 69 -0.702991 5 Li s 87 0.679788 5 Li dyz + 142 -0.670671 7 Li dxy 31 -0.640631 2 H s - Vector 90 Occ=0.000000D+00 E= 4.131974D-01 - MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.136838D-01 + MO Center= -2.4D-01, -1.2D+00, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.018409 1 Li s 10 -5.556018 1 Li s - 102 -4.946150 6 Li s 6 -4.031291 1 Li s - 98 2.650381 6 Li s 73 -2.369047 5 Li s - 131 -2.368599 7 Li s 27 1.624825 1 Li dyy - 29 1.515921 1 Li dzz 24 1.501419 1 Li dxx + 14 10.028989 1 Li s 10 -5.501467 1 Li s + 102 -5.252073 6 Li s 6 -3.916122 1 Li s + 98 2.756410 6 Li s 131 -2.244054 7 Li s + 73 -2.206442 5 Li s 27 1.563129 1 Li dyy + 15 1.494030 1 Li px 29 1.499408 1 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.377533D-01 - MO Center= 1.3D-01, -8.1D-01, 9.0D-02, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.380994D-01 + MO Center= 1.7D-01, -8.1D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.540988 1 Li s 26 2.246080 1 Li dxz - 102 -2.224502 6 Li s 8 -1.710154 1 Li py - 94 -1.673300 6 Li s 97 1.436864 6 Li pz - 52 1.358961 4 H s 95 1.318173 6 Li px - 14 1.284401 1 Li s 27 -1.215535 1 Li dyy + 6 2.641073 1 Li s 26 2.121057 1 Li dxz + 102 -2.014142 6 Li s 94 -1.746712 6 Li s + 8 -1.628834 1 Li py 52 1.557749 4 H s + 97 1.423067 6 Li pz 32 1.383305 2 H s + 95 1.303645 6 Li px 24 -1.246176 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.420602D-01 - MO Center= -2.0D-01, -1.2D+00, -6.3D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.422522D-01 + MO Center= -2.6D-01, -1.1D+00, -9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.063387 1 Li s 52 -3.034437 4 H s - 32 -2.994263 2 H s 26 2.148067 1 Li dxz - 8 -2.121330 1 Li py 125 -1.747082 7 Li py - 126 -1.510150 7 Li pz 146 1.508168 7 Li dzz - 131 -1.487293 7 Li s 67 -1.399740 5 Li py + 14 3.952551 1 Li s 52 -3.012812 4 H s + 32 -2.939179 2 H s 26 2.245874 1 Li dxz + 8 -2.199688 1 Li py 125 -1.830417 7 Li py + 126 -1.607199 7 Li pz 146 1.599263 7 Li dzz + 67 -1.423409 5 Li py 131 -1.389582 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.449731D-01 - MO Center= -3.1D-01, -3.3D-01, -3.8D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.446563D-01 + MO Center= -2.9D-01, -3.3D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.384997 1 Li pz 7 4.297430 1 Li px - 28 -2.633850 1 Li dyz 25 2.597039 1 Li dxy - 53 2.456639 4 H s 33 -2.361252 2 H s - 67 2.372684 5 Li py 66 2.354130 5 Li px - 126 -2.299537 7 Li pz 83 -2.259330 5 Li dxx + 9 -4.433382 1 Li pz 7 4.326406 1 Li px + 28 -2.662712 1 Li dyz 25 2.634764 1 Li dxy + 53 2.469183 4 H s 67 2.406469 5 Li py + 66 2.393690 5 Li px 33 -2.347982 2 H s + 126 -2.300415 7 Li pz 83 -2.284715 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.580021D-01 - MO Center= -5.4D-01, -1.2D+00, -4.8D-01, r^2= 9.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.585675D-01 + MO Center= -5.4D-01, -1.2D+00, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.176019 1 Li s 32 2.599426 2 H s - 52 2.507548 4 H s 95 2.485129 6 Li px - 97 2.479130 6 Li pz 73 -2.011737 5 Li s - 131 -1.989558 7 Li s 9 1.883268 1 Li pz - 29 1.778475 1 Li dzz 7 1.751198 1 Li px + 14 4.139059 1 Li s 32 2.617891 2 H s + 52 2.529271 4 H s 95 2.436695 6 Li px + 97 2.432229 6 Li pz 73 -2.051650 5 Li s + 131 -2.026471 7 Li s 9 1.852846 1 Li pz + 94 -1.820790 6 Li s 7 1.719479 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.764543D-01 - MO Center= 2.8D-02, -9.0D-01, 5.2D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.766260D-01 + MO Center= 2.3D-02, -8.9D-01, 1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.597259 4 H s 32 5.468948 2 H s - 67 -1.858374 5 Li py 125 1.802862 7 Li py - 87 -1.633029 5 Li dyz 142 1.591430 7 Li dxy - 68 1.557340 5 Li pz 124 -1.536769 7 Li px - 86 1.400806 5 Li dyy 144 -1.370689 7 Li dyy + 52 -5.635356 4 H s 32 5.505452 2 H s + 67 -1.908265 5 Li py 125 1.853395 7 Li py + 87 -1.659774 5 Li dyz 142 1.618122 7 Li dxy + 68 1.595914 5 Li pz 124 -1.574998 7 Li px + 86 1.430763 5 Li dyy 144 -1.401209 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.831754D-01 - MO Center= -2.3D-01, 8.0D-02, -2.6D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.825866D-01 + MO Center= -1.9D-01, 1.6D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.136583 1 Li px 9 3.119492 1 Li pz - 24 2.840882 1 Li dxx 29 2.814891 1 Li dzz - 95 2.519342 6 Li px 97 2.451369 6 Li pz - 114 -2.352410 6 Li dxz 26 2.158903 1 Li dxz - 52 -2.025035 4 H s 42 1.979463 3 H s + 7 3.108833 1 Li px 9 3.094757 1 Li pz + 24 2.753806 1 Li dxx 29 2.725889 1 Li dzz + 95 2.594509 6 Li px 97 2.524120 6 Li pz + 114 -2.346747 6 Li dxz 26 2.204655 1 Li dxz + 42 2.089957 3 H s 149 -1.937751 8 H s - Vector 97 Occ=0.000000D+00 E= 5.177996D-01 - MO Center= 2.0D-01, 2.2D-01, 2.0D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.160883D-01 + MO Center= 1.8D-01, 1.7D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.469836 6 Li s 14 -6.406743 1 Li s - 32 -3.982901 2 H s 52 -3.914494 4 H s - 98 -2.768194 6 Li s 53 2.671845 4 H s - 33 2.647706 2 H s 149 2.323923 8 H s - 42 -2.283310 3 H s 10 2.263974 1 Li s + 102 7.778663 6 Li s 14 -6.783616 1 Li s + 32 -4.094859 2 H s 52 -4.023598 4 H s + 98 -2.640509 6 Li s 53 2.612452 4 H s + 33 2.591216 2 H s 149 2.288532 8 H s + 42 -2.236546 3 H s 10 2.153084 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.401823D-01 + MO Center= 2.1D-01, 2.4D-01, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.572320 6 Li s 14 9.374195 1 Li s + 98 -4.267204 6 Li s 95 -3.501513 6 Li px + 97 -3.385448 6 Li pz 10 2.967065 1 Li s + 43 -2.856045 3 H s 112 2.722322 6 Li dxx + 150 2.728768 8 H s 117 2.658735 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.462079D-01 + MO Center= -7.3D-02, 6.8D-01, -3.9D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.267877 1 Li pz 7 2.135028 1 Li px + 33 1.852020 2 H s 53 -1.686495 4 H s + 25 1.413067 1 Li dxy 28 -1.406007 1 Li dyz + 66 1.174654 5 Li px 126 -1.097778 7 Li pz + 68 -0.912430 5 Li pz 124 0.803375 7 Li px + + Vector 100 Occ=0.000000D+00 E= 5.758803D-01 + MO Center= -8.9D-03, 5.9D-02, -7.6D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.885751 6 Li s 14 -3.535942 1 Li s + 6 -3.224235 1 Li s 53 -2.779553 4 H s + 33 -2.765444 2 H s 94 -2.345249 6 Li s + 10 -2.074945 1 Li s 73 1.666394 5 Li s + 131 1.670868 7 Li s 42 -1.315570 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.940784D-01 + MO Center= -2.9D-01, -2.4D-01, -3.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.345167 5 Li s 73 2.263127 5 Li s + 123 -2.266678 7 Li s 131 -2.257810 7 Li s + 52 -1.762945 4 H s 32 1.655675 2 H s + 97 -1.449651 6 Li pz 95 1.350778 6 Li px + 53 1.307086 4 H s 33 -1.212586 2 H s + + Vector 102 Occ=0.000000D+00 E= 6.534238D-01 + MO Center= -9.3D-02, 4.3D-01, -8.2D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.780962 1 Li s 131 -3.132236 7 Li s + 73 -3.072185 5 Li s 94 3.018880 6 Li s + 8 -2.872151 1 Li py 29 -2.302371 1 Li dzz + 24 -2.267516 1 Li dxx 27 -2.269223 1 Li dyy + 68 2.090321 5 Li pz 124 2.072737 7 Li px + + Vector 103 Occ=0.000000D+00 E= 7.533514D-01 + MO Center= 6.1D-01, -7.4D-01, -2.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.167017 4 H s 32 -1.956179 2 H s + 65 -1.788282 5 Li s 33 1.447545 2 H s + 7 1.378741 1 Li px 53 -1.264841 4 H s + 123 1.105126 7 Li s 9 -1.052951 1 Li pz + 87 0.984349 5 Li dyz 68 -0.953669 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.570164D-01 + MO Center= -2.1D-01, -4.8D-01, 6.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.763347 2 H s 94 -2.729729 6 Li s + 10 -2.459905 1 Li s 14 -2.456543 1 Li s + 98 1.673962 6 Li s 123 -1.570871 7 Li s + 102 1.339476 6 Li s 52 1.230554 4 H s + 9 1.078458 1 Li pz 95 1.020113 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.662655D-01 + MO Center= -1.5D-01, -1.2D+00, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.231643 2 H s 52 -3.194048 4 H s + 9 -1.925034 1 Li pz 7 1.896972 1 Li px + 24 1.352376 1 Li dxx 29 -1.338762 1 Li dzz + 25 0.886352 1 Li dxy 39 -0.878353 2 H pz + 28 -0.872996 1 Li dyz 57 0.873132 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.100839D-01 + MO Center= 1.6D-01, 7.9D-01, 1.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.331037 1 Li s 94 1.901511 6 Li s + 7 -1.252068 1 Li px 102 -1.202235 6 Li s + 9 -1.195170 1 Li pz 6 -0.963230 1 Li s + 32 0.893009 2 H s 52 0.825881 4 H s + 26 -0.789422 1 Li dxz 10 -0.689270 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.260824D-01 + MO Center= 2.4D-01, 2.3D+00, 2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.898087 4 H s 32 -1.097323 2 H s + 49 0.891696 3 H pz 156 -0.872905 8 H pz + 47 -0.696245 3 H px 154 0.628002 8 H px + 65 -0.585794 5 Li s 97 0.512176 6 Li pz + 95 -0.467785 6 Li px 73 0.456240 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.270633D-01 + MO Center= 1.7D-01, 1.4D+00, 1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.105669 2 H s 98 1.777668 6 Li s + 10 -1.477617 1 Li s 102 -1.281936 6 Li s + 52 1.240515 4 H s 33 -1.178965 2 H s + 53 -1.091852 4 H s 123 -1.043313 7 Li s + 131 0.875322 7 Li s 65 -0.807326 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.668541D-01 + MO Center= 2.9D-01, -7.9D-01, 2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.961796 5 Li s 127 -0.929065 7 Li s + 65 0.908678 5 Li s 95 -0.887569 6 Li px + 112 0.875192 6 Li dxx 32 -0.817711 2 H s + 123 -0.804522 7 Li s 131 0.781771 7 Li s + 117 -0.770482 6 Li dzz 37 -0.731421 2 H px + + Vector 110 Occ=0.000000D+00 E= 8.739554D-01 + MO Center= 9.9D-02, 1.3D+00, 1.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.935485 4 H s 102 1.822893 6 Li s + 32 1.755725 2 H s 94 -1.626161 6 Li s + 97 1.493666 6 Li pz 95 1.330204 6 Li px + 123 -1.160730 7 Li s 48 0.938154 3 H py + 155 -0.920903 8 H py 65 -0.911244 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.530125D-01 + MO Center= 2.1D-01, -6.8D-01, 1.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.197554 6 Li s 52 -1.459004 4 H s + 53 1.464479 4 H s 33 1.415572 2 H s + 115 -1.422349 6 Li dyy 32 -1.306871 2 H s + 69 -1.197061 5 Li s 127 -1.167541 7 Li s + 102 1.131672 6 Li s 123 -0.830297 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.128330D+00 + MO Center= 1.6D-02, 2.5D-01, -9.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.137763 5 Li dxy 139 -0.817452 7 Li dyz + 65 0.675098 5 Li s 84 -0.605248 5 Li dxy + 123 -0.605525 7 Li s 77 -0.590396 5 Li dxx + 53 -0.548420 4 H s 33 0.525894 2 H s + 81 0.514621 5 Li dyz 140 0.484701 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.130804D+00 + MO Center= -9.5D-01, 2.9D-01, 5.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.544625 1 Li s 139 -1.221476 7 Li dyz + 78 -0.934390 5 Li dxy 10 0.913202 1 Li s + 145 0.684491 7 Li dyz 73 -0.661387 5 Li s + 131 -0.623666 7 Li s 84 0.524450 5 Li dxy + 137 -0.512722 7 Li dxz 127 -0.493001 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.146090D+00 + MO Center= 4.2D-02, -9.3D-01, 5.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.467168 1 Li s 102 1.387280 6 Li s + 14 -1.146037 1 Li s 108 1.008515 6 Li dxz + 114 -0.884766 6 Li dxz 65 -0.850621 5 Li s + 10 -0.789164 1 Li s 20 0.769968 1 Li dxz + 123 -0.761908 7 Li s 117 -0.589490 6 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.152642D+00 + MO Center= -3.4D-01, 2.4D-01, -4.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.973663 5 Li dxz 137 -0.951086 7 Li dxz + 65 0.921101 5 Li s 53 -0.871188 4 H s + 123 -0.848867 7 Li s 33 0.819642 2 H s + 52 -0.760946 4 H s 32 0.717945 2 H s + 97 -0.623213 6 Li pz 80 -0.617201 5 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.155425D+00 + MO Center= -2.9D-01, -4.3D-01, -2.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.188690 1 Li s 10 2.788997 1 Li s + 123 -2.125497 7 Li s 98 -2.046882 6 Li s + 65 -2.029153 5 Li s 127 -1.155965 7 Li s + 69 -1.144408 5 Li s 27 -1.093141 1 Li dyy + 94 -0.870790 6 Li s 33 0.826893 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.163655D+00 + MO Center= -4.8D-01, 2.5D-02, -3.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.185031 7 Li s 65 -1.936517 5 Li s + 9 -0.929914 1 Li pz 141 -0.926923 7 Li dxx + 7 0.900955 1 Li px 145 0.885067 7 Li dyz + 139 -0.864612 7 Li dyz 88 0.852645 5 Li dzz + 84 -0.828089 5 Li dxy 78 0.819052 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.167297D+00 + MO Center= -3.4D-01, 4.8D-03, -4.4D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.481001 1 Li s 10 2.842617 1 Li s + 102 -2.124244 6 Li s 94 1.864098 6 Li s + 27 -1.170605 1 Li dyy 69 -1.047859 5 Li s + 127 -1.042743 7 Li s 53 -0.959978 4 H s + 24 -0.905786 1 Li dxx 33 -0.909530 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.179555D+00 + MO Center= -1.7D-01, -2.4D-01, -6.0D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.044229 7 Li s 65 1.973103 5 Li s + 131 1.245896 7 Li s 73 -1.190821 5 Li s + 127 -1.113482 7 Li s 69 1.009518 5 Li s + 135 0.871353 7 Li dxx 82 -0.835570 5 Li dzz + 144 0.806594 7 Li dyy 86 -0.794536 5 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.185661D+00 + MO Center= 2.3D-01, -7.4D-01, 1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.244905 6 Li s 115 -1.864142 6 Li dyy + 65 1.843319 5 Li s 123 1.564359 7 Li s + 14 -1.542425 1 Li s 112 -1.421237 6 Li dxx + 53 -1.404922 4 H s 117 -1.383459 6 Li dzz + 33 -1.363256 2 H s 111 -1.059052 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.195029D+00 + MO Center= -1.2D-01, -5.2D-01, 2.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.222397 2 H s 52 -2.205772 4 H s + 33 1.746841 2 H s 123 -1.526526 7 Li s + 53 -1.463771 4 H s 73 -1.374874 5 Li s + 65 1.226421 5 Li s 95 1.179145 6 Li px + 97 -1.093852 6 Li pz 131 1.084035 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.197971D+00 + MO Center= 5.1D-01, -1.1D+00, 2.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.481332 6 Li s 98 2.158956 6 Li s + 102 -1.237560 6 Li s 107 1.190540 6 Li dxy + 110 1.138331 6 Li dyz 116 -0.979310 6 Li dyz + 113 -0.967990 6 Li dxy 65 0.956706 5 Li s + 112 -0.781619 6 Li dxx 6 -0.773828 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.200794D+00 + MO Center= -2.3D-01, -2.3D-01, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.781572 4 H s 33 1.510019 2 H s + 98 -1.507538 6 Li s 14 1.488384 1 Li s + 10 -1.147890 1 Li s 94 1.117649 6 Li s + 131 -1.102964 7 Li s 52 1.024213 4 H s + 73 -0.933182 5 Li s 32 0.738116 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.231329D+00 + MO Center= -1.4D-01, -1.0D+00, -3.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.699281 6 Li s 65 -3.007461 5 Li s + 6 -2.598238 1 Li s 123 -1.687477 7 Li s + 102 -1.529886 6 Li s 115 -1.344363 6 Li dyy + 27 1.291431 1 Li dyy 127 -1.130954 7 Li s + 98 1.105265 6 Li s 69 -1.079289 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.232754D+00 + MO Center= 1.6D-01, -9.7D-01, 4.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.037293 7 Li s 65 -1.769090 5 Li s + 144 -1.089339 7 Li dyy 146 -1.068821 7 Li dzz + 94 -1.034341 6 Li s 141 -1.003080 7 Li dxx + 110 -0.996217 6 Li dyz 107 0.983677 6 Li dxy + 135 -0.844691 7 Li dxx 83 0.773789 5 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.247978D+00 + MO Center= -8.2D-01, -1.2D+00, -8.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.794804 7 Li s 65 -1.652327 5 Li s + 33 -1.603388 2 H s 53 1.607940 4 H s + 73 1.217593 5 Li s 131 -1.192928 7 Li s + 28 -0.993326 1 Li dyz 22 0.945677 1 Li dyz + 25 0.937968 1 Li dxy 19 -0.857679 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.256281D+00 + MO Center= -5.8D-01, -1.0D+00, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.951575 1 Li s 94 -1.774396 6 Li s + 14 -1.415399 1 Li s 32 -1.379573 2 H s + 52 -1.306762 4 H s 117 0.955389 6 Li dzz + 112 0.944340 6 Li dxx 115 0.916352 6 Li dyy + 19 0.911534 1 Li dxy 10 -0.895868 1 Li s + + Vector 128 Occ=0.000000D+00 E= 1.279561D+00 + MO Center= -7.0D-01, -1.3D+00, -6.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.763592 6 Li s 6 -3.839965 1 Li s + 10 -3.053543 1 Li s 20 1.500886 1 Li dxz + 26 -1.380968 1 Li dxz 115 -1.326961 6 Li dyy + 127 1.261903 7 Li s 69 1.254329 5 Li s + 7 -1.113625 1 Li px 9 -1.110010 1 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.322584D+00 + MO Center= 2.4D-01, 2.5D+00, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.545108 8 H s 41 5.506366 3 H s + 47 2.644555 3 H px 49 2.621336 3 H pz + 154 2.625788 8 H px 156 2.603117 8 H pz + 14 2.533374 1 Li s 102 -2.143367 6 Li s + 98 -1.485558 6 Li s 42 1.477269 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.333580D+00 + MO Center= -8.3D-01, -1.1D+00, -8.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.323430 5 Li s 123 -2.227858 7 Li s + 28 1.380636 1 Li dyz 25 -1.354816 1 Li dxy + 9 1.192057 1 Li pz 7 -1.151394 1 Li px + 22 -1.076771 1 Li dyz 19 1.052540 1 Li dxy + 24 -0.715594 1 Li dxx 29 0.710240 1 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.443238D+00 + MO Center= 1.5D-01, -7.5D-01, 1.5D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.604391 5 Li s 123 4.611724 7 Li s + 146 -1.847842 7 Li dzz 83 -1.834794 5 Li dxx + 88 -1.682257 5 Li dzz 141 -1.686586 7 Li dxx + 98 -1.631793 6 Li s 86 -1.614867 5 Li dyy + 144 -1.612675 7 Li dyy 6 1.054043 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.487847D+00 + MO Center= -3.7D-01, -4.1D-01, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.917669 5 Li s 123 11.785901 7 Li s + 6 10.729034 1 Li s 94 8.045302 6 Li s + 86 -4.032778 5 Li dyy 88 -4.049113 5 Li dzz + 141 -4.003734 7 Li dxx 144 -3.990767 7 Li dyy + 83 -3.927617 5 Li dxx 146 -3.890082 7 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.507049D+00 + MO Center= -6.4D-02, -3.6D-01, -7.8D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.991431 5 Li s 123 -11.854439 7 Li s + 83 -4.152607 5 Li dxx 86 -4.109403 5 Li dyy + 146 4.113184 7 Li dzz 88 -4.076009 5 Li dzz + 144 4.064264 7 Li dyy 141 4.031396 7 Li dxx + 80 -2.196475 5 Li dyy 138 2.185572 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.540940D+00 + MO Center= -7.4D-02, -3.9D-01, -9.3D-03, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.812000 7 Li s 65 10.538010 5 Li s + 141 3.647955 7 Li dxx 88 -3.552314 5 Li dzz + 144 3.559908 7 Li dyy 146 3.495902 7 Li dzz + 86 -3.463982 5 Li dyy 83 -3.398331 5 Li dxx + 140 1.943790 7 Li dzz 77 -1.896183 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.569072D+00 + MO Center= 4.2D-01, -1.1D+00, 4.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.537554 6 Li s 65 -8.621117 5 Li s + 123 -8.603933 7 Li s 112 -6.838768 6 Li dxx + 117 -6.840074 6 Li dzz 6 6.757763 1 Li s + 115 -6.263954 6 Li dyy 109 -3.445994 6 Li dyy + 90 -3.299351 6 Li s 88 3.166989 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.625969D+00 + MO Center= -5.3D-01, -1.2D+00, -5.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.233496 1 Li s 94 -9.162721 6 Li s + 24 -7.332716 1 Li dxx 29 -7.328625 1 Li dzz + 27 -6.765660 1 Li dyy 14 5.126623 1 Li s + 123 -5.052179 7 Li s 65 -4.954692 5 Li s + 112 4.082827 6 Li dxx 117 4.068802 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.274223D+00 + MO Center= 4.1D-01, 2.7D+00, 4.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.983724 1 Li s 148 2.341682 8 H s + 131 -1.955832 7 Li s 73 -1.925029 5 Li s + 149 -1.482857 8 H s 147 -1.344432 8 H s + 42 -0.899706 3 H s 40 -0.856405 3 H s + 150 0.749500 8 H s 6 -0.670842 1 Li s + + Vector 138 Occ=0.000000D+00 E= 2.336701D+00 + MO Center= 1.5D-01, 2.7D+00, 1.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.555281 6 Li s 41 3.855369 3 H s + 14 -3.378915 1 Li s 148 -3.177456 8 H s + 42 -2.369696 3 H s 43 1.920770 3 H s + 149 1.794119 8 H s 150 -1.536389 8 H s + 40 -1.335126 3 H s 147 0.852065 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.415790D+00 + MO Center= -1.5D-01, -1.1D+00, 5.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.824201 2 H s 52 2.606721 4 H s + 31 -2.393459 2 H s 33 -1.897609 2 H s + 98 1.755136 6 Li s 51 -1.651193 4 H s + 53 -1.461644 4 H s 30 1.362903 2 H s + 10 -1.102919 1 Li s 50 0.942361 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.419087D+00 + MO Center= 6.0D-01, -1.2D+00, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.928891 4 H s 32 -2.751672 2 H s + 51 -2.418688 4 H s 31 1.677321 2 H s + 53 -1.491284 4 H s 50 1.365857 4 H s + 30 -0.946146 2 H s 97 0.925127 6 Li pz + 33 0.886303 2 H s 95 -0.722976 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.170300D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.610043 8 H s 41 0.604438 3 H s + 44 0.532656 3 H px 46 0.527824 3 H pz + 151 -0.523756 8 H px 153 -0.519810 8 H pz + 14 0.498290 1 Li s 42 -0.470576 3 H s + 47 -0.418481 3 H px 49 -0.414746 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.533047D+00 + MO Center= 3.3D-01, 2.6D+00, 3.4D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.933128 5 Li s 123 -0.905394 7 Li s + 153 0.651887 8 H pz 151 -0.645221 8 H px + 46 0.549762 3 H pz 44 -0.544577 3 H px + 156 -0.337942 8 H pz 154 0.335187 8 H px + 88 -0.324558 5 Li dzz 141 0.308995 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.569622D+00 + MO Center= 3.4D-01, 2.5D+00, 3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.327295 7 Li s 65 1.283063 5 Li s + 152 0.937677 8 H py 14 -0.848861 1 Li s + 45 0.725902 3 H py 141 -0.597521 7 Li dxx + 88 -0.587084 5 Li dzz 146 -0.561365 7 Li dzz + 83 -0.541172 5 Li dxx 144 -0.517371 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.749142D+00 + MO Center= 2.0D-01, -1.0D+00, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.054956 2 H s 52 -1.045105 4 H s + 35 -0.763396 2 H py 55 0.760479 4 H py + 38 0.527404 2 H py 58 -0.523484 4 H py + 56 0.414964 4 H pz 34 -0.411697 2 H px + 97 -0.344511 6 Li pz 131 0.343913 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.769687D+00 + MO Center= 1.9D-01, -8.1D-01, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.274018 6 Li s 32 -0.841523 2 H s + 52 -0.842575 4 H s 10 0.728789 1 Li s + 35 0.714561 2 H py 55 0.717273 4 H py + 102 -0.594246 6 Li s 14 0.528854 1 Li s + 38 -0.498869 2 H py 58 -0.499170 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.786020D+00 + MO Center= 2.3D-01, 2.6D+00, 2.5D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.679175 3 H pz 44 0.674239 3 H px + 153 0.589769 8 H pz 151 -0.585535 8 H px + 49 0.496784 3 H pz 47 -0.492942 3 H px + 156 -0.442441 8 H pz 154 0.439998 8 H px + 32 -0.343672 2 H s 52 0.324676 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.809402D+00 + MO Center= 2.2D-01, 2.5D+00, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.954541 3 H py 102 -0.843498 6 Li s + 152 -0.802592 8 H py 48 -0.725017 3 H py + 65 0.723933 5 Li s 123 0.714637 7 Li s + 14 0.659521 1 Li s 155 0.622339 8 H py + 95 -0.472988 6 Li px 97 -0.466271 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.827212D+00 + MO Center= 1.5D-01, -1.1D+00, 2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.952355 2 H s 36 0.907582 2 H pz + 52 -0.903576 4 H s 54 -0.868000 4 H px + 39 -0.683708 2 H pz 57 0.652339 4 H px + 9 -0.647787 1 Li pz 7 0.611649 1 Li px + 24 0.340726 1 Li dxx 69 0.330966 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848555D+00 + MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.527361 1 Li s 14 -1.424538 1 Li s + 52 -0.982749 4 H s 32 -0.928813 2 H s + 123 0.889569 7 Li s 65 0.876206 5 Li s + 54 -0.830742 4 H px 102 0.822112 6 Li s + 36 -0.776796 2 H pz 57 0.660851 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.990178D+00 + MO Center= 2.6D-01, -1.1D+00, 7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.141772 5 Li s 123 -1.030900 7 Li s + 56 -0.846407 4 H pz 59 0.824124 4 H pz + 34 0.778477 2 H px 37 -0.754545 2 H px + 55 0.461479 4 H py 35 -0.437102 2 H py + 58 -0.430814 4 H py 38 0.408351 2 H py + + Vector 151 Occ=0.000000D+00 E= 4.028751D+00 + MO Center= 8.1D-02, -1.1D+00, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.838072 6 Li s 123 -0.959947 7 Li s + 65 -0.909517 5 Li s 34 0.857218 2 H px + 37 -0.848961 2 H px 56 0.789728 4 H pz + 59 -0.781858 4 H pz 6 0.554184 1 Li s + 115 -0.506760 6 Li dyy 102 -0.466116 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.320102D+00 + MO Center= -4.2D-01, -3.3D-01, -8.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.824325 7 Li s 65 2.457423 5 Li s + 94 2.249235 6 Li s 6 -1.766729 1 Li s + 118 -0.990972 7 Li s 60 -0.861964 5 Li s + 119 0.790209 7 Li s 141 -0.710189 7 Li dxx + 144 -0.703349 7 Li dyy 146 -0.692187 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.336495D+00 + MO Center= -2.8D-01, 2.2D-01, -6.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.453782 5 Li s 123 -3.164022 7 Li s + 60 -1.179900 5 Li s 118 1.081271 7 Li s + 61 0.922677 5 Li s 131 -0.918542 7 Li s + 73 0.902321 5 Li s 88 -0.906611 5 Li dzz + 86 -0.898551 5 Li dyy 83 -0.893088 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.385956D+00 + MO Center= -4.1D-01, -9.2D-01, -4.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.135748 1 Li s 65 1.645537 5 Li s + 123 1.639516 7 Li s 94 -1.535898 6 Li s + 1 -1.118889 1 Li s 14 1.070563 1 Li s + 2 0.911829 1 Li s 10 -0.887948 1 Li s + 98 0.794659 6 Li s 27 -0.786372 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.409188D+00 + MO Center= 2.5D-01, -1.5D+00, 2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.340321 6 Li s 6 3.026164 1 Li s + 89 -1.292258 6 Li s 90 1.081245 6 Li s + 1 -0.966371 1 Li s 106 -0.831958 6 Li dxx + 111 -0.830638 6 Li dzz 115 -0.833327 6 Li dyy + 24 -0.804791 1 Li dxx 29 -0.803423 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.727771D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.593284 1 Li s 102 -1.578836 6 Li s + 148 -1.426702 8 H s 41 1.403269 3 H s + 47 0.922487 3 H px 154 0.919435 8 H px + 49 0.914341 3 H pz 156 0.911625 8 H pz + 42 0.838706 3 H s 44 -0.804803 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.786127D+00 - MO Center= 1.4D+00, 2.8D-01, -2.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.785807D+00 + MO Center= 1.4D+00, 2.9D-01, -2.3D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586982 5 Li s 61 0.436993 5 Li s + 60 0.586983 5 Li s 61 0.436972 5 Li s + 65 0.078700 5 Li s 131 0.037418 7 Li s + 83 -0.034778 5 Li dxx 86 -0.034334 5 Li dyy + 88 -0.034353 5 Li dzz 14 -0.030529 1 Li s - Vector 2 Occ=1.000000D+00 E=-1.785874D+00 + Vector 2 Occ=1.000000D+00 E=-1.785549D+00 MO Center= -2.3D+00, 2.6D-01, 1.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586976 7 Li s 119 0.437006 7 Li s + 118 0.586975 7 Li s 119 0.436984 7 Li s + 123 0.078209 7 Li s 73 0.037512 5 Li s + 146 -0.034726 7 Li dzz 141 -0.034234 7 Li dxx + 144 -0.034238 7 Li dyy 14 -0.030260 1 Li s - Vector 3 Occ=1.000000D+00 E=-1.758227D+00 + Vector 3 Occ=1.000000D+00 E=-1.758291D+00 MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587229 1 Li s 2 0.433184 1 Li s + 1 0.587217 1 Li s 2 0.433135 1 Li s + 6 0.093469 1 Li s 10 0.054904 1 Li s + 24 -0.046874 1 Li dxx 29 -0.046914 1 Li dzz + 27 -0.044000 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-1.749302D+00 - MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.749741D+00 + MO Center= 1.0D+00, -1.5D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586754 6 Li s 90 0.435209 6 Li s + 89 0.586747 6 Li s 90 0.435140 6 Li s + 94 0.072566 6 Li s 112 -0.041187 6 Li dxx + 117 -0.041240 6 Li dzz 115 -0.034144 6 Li dyy + 14 -0.033397 1 Li s 98 0.028478 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.801998D-01 - MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 9.7D-01 + Vector 5 Occ=1.000000D+00 E=-3.794302D-01 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.249128 3 H s 148 0.242908 8 H s - 42 0.201474 3 H s 149 0.191973 8 H s - 40 0.180514 3 H s 147 0.179523 8 H s + 41 0.249427 3 H s 148 0.243146 8 H s + 42 0.202550 3 H s 149 0.193055 8 H s + 40 0.179636 3 H s 147 0.178598 8 H s + 14 -0.122052 1 Li s 131 0.091918 7 Li s + 73 0.090549 5 Li s 102 -0.056671 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.919152D-01 + Vector 6 Occ=1.000000D+00 E=-2.924846D-01 MO Center= 1.3D-01, -1.1D+00, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.291052 2 H s 52 0.286210 4 H s - 6 0.193506 1 Li s 31 0.171364 2 H s - 51 0.168131 4 H s 94 0.168906 6 Li s - 98 0.164032 6 Li s + 32 0.291265 2 H s 52 0.286378 4 H s + 6 0.193134 1 Li s 31 0.171536 2 H s + 51 0.168290 4 H s 94 0.168566 6 Li s + 98 0.163193 6 Li s 33 -0.129351 2 H s + 53 -0.128392 4 H s 123 0.119245 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.591817D-01 + Vector 7 Occ=1.000000D+00 E=-2.598774D-01 MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.326244 4 H s 32 0.320632 2 H s - 51 -0.191071 4 H s 31 0.188716 2 H s + 52 -0.326357 4 H s 32 0.320728 2 H s + 51 -0.191311 4 H s 31 0.188935 2 H s + 65 -0.141100 5 Li s 123 0.140158 7 Li s + 50 -0.128169 4 H s 30 0.126361 2 H s + 61 0.056433 5 Li s 119 -0.056663 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.604817D-01 + Vector 8 Occ=0.000000D+00 E=-1.604009D-01 MO Center= -9.2D-01, 7.6D-01, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.430358 1 Li s 123 0.405467 7 Li s - 127 0.393483 7 Li s 65 0.388545 5 Li s - 69 0.369287 5 Li s 102 -0.367096 6 Li s - 98 -0.204424 6 Li s 10 0.199704 1 Li s - 124 -0.171558 7 Li px 68 -0.164841 5 Li pz + 14 0.440564 1 Li s 123 0.403509 7 Li s + 127 0.395438 7 Li s 65 0.386734 5 Li s + 102 -0.378294 6 Li s 69 0.371180 5 Li s + 98 -0.209666 6 Li s 10 0.202861 1 Li s + 124 -0.171301 7 Li px 68 -0.164648 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.574906D-01 - MO Center= -5.1D-01, 9.4D-01, -7.0D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.574321D-01 + MO Center= -5.1D-01, 9.5D-01, -7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.456754 5 Li s 127 -0.445216 7 Li s - 65 0.411947 5 Li s 123 -0.393852 7 Li s - 131 -0.292832 7 Li s 73 0.290040 5 Li s - 68 -0.179949 5 Li pz 53 -0.171540 4 H s - 124 0.171621 7 Li px 33 0.164046 2 H s + 69 0.459702 5 Li s 127 -0.448288 7 Li s + 65 0.410784 5 Li s 123 -0.392890 7 Li s + 131 -0.292993 7 Li s 73 0.290081 5 Li s + 68 -0.179640 5 Li pz 53 -0.172942 4 H s + 124 0.171348 7 Li px 33 0.165538 2 H s - Vector 10 Occ=0.000000D+00 E=-1.406647D-01 - MO Center= 8.0D-01, -1.1D+00, 8.0D-01, r^2= 1.4D+01 + Vector 10 Occ=0.000000D+00 E=-1.408407D-01 + MO Center= 8.3D-01, -1.1D+00, 8.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.699548 6 Li s 102 0.476068 6 Li s - 6 -0.325525 1 Li s 14 -0.304435 1 Li s - 10 -0.223701 1 Li s 94 0.204511 6 Li s - 43 -0.195668 3 H s 33 -0.177096 2 H s - 53 -0.175037 4 H s 150 0.169355 8 H s + 98 0.709076 6 Li s 102 0.475416 6 Li s + 6 -0.324918 1 Li s 14 -0.295298 1 Li s + 10 -0.224392 1 Li s 94 0.205863 6 Li s + 43 -0.196871 3 H s 33 -0.182093 2 H s + 53 -0.180006 4 H s 150 0.169421 8 H s - Vector 11 Occ=0.000000D+00 E=-1.334979D-01 - MO Center= -6.1D-02, -2.6D+00, -7.2D-02, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.337722D-01 + MO Center= -8.0D-02, -2.6D+00, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.682750 6 Li s 14 0.626681 1 Li s - 33 -0.410833 2 H s 53 -0.406570 4 H s - 10 0.330818 1 Li s 73 -0.280307 5 Li s - 131 -0.276128 7 Li s 6 0.212100 1 Li s - 12 -0.191966 1 Li py + 98 0.677544 6 Li s 14 0.626703 1 Li s + 33 -0.408411 2 H s 53 -0.404281 4 H s + 10 0.327539 1 Li s 73 -0.281124 5 Li s + 131 -0.276554 7 Li s 6 0.215662 1 Li s + 12 -0.193733 1 Li py 95 0.142283 6 Li px - Vector 12 Occ=0.000000D+00 E=-1.093076D-01 - MO Center= -2.2D-01, -5.5D-01, -2.0D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.092866D-01 + MO Center= -2.2D-01, -5.4D-01, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.099735 1 Li s 102 -0.609988 6 Li s - 98 -0.431125 6 Li s 100 -0.291181 6 Li py - 130 0.279740 7 Li pz 70 0.272602 5 Li px - 73 -0.206774 5 Li s 131 -0.203124 7 Li s - 99 -0.199267 6 Li px 101 -0.197872 6 Li pz + 14 1.084199 1 Li s 102 -0.589922 6 Li s + 98 -0.439385 6 Li s 100 -0.290502 6 Li py + 130 0.281849 7 Li pz 70 0.274524 5 Li px + 73 -0.209437 5 Li s 131 -0.203987 7 Li s + 99 -0.202923 6 Li px 150 0.203484 8 H s - Vector 13 Occ=0.000000D+00 E=-1.073277D-01 - MO Center= -2.6D-01, 6.8D-04, -2.3D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.073800D-01 + MO Center= -2.6D-01, 1.2D-03, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.046508 5 Li s 131 -1.035042 7 Li s - 33 0.504091 2 H s 53 -0.494781 4 H s - 127 -0.428423 7 Li s 128 -0.428929 7 Li px - 69 0.421503 5 Li s 72 0.415224 5 Li pz - 17 0.280671 1 Li pz 15 -0.277507 1 Li px + 73 1.046519 5 Li s 131 -1.035063 7 Li s + 33 0.509793 2 H s 53 -0.499507 4 H s + 127 -0.438118 7 Li s 69 0.430985 5 Li s + 128 -0.431858 7 Li px 72 0.417860 5 Li pz + 17 0.278383 1 Li pz 15 -0.274494 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.031068D-01 - MO Center= 6.0D-01, -9.0D-02, 5.6D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.033968D-01 + MO Center= 6.0D-01, -7.9D-02, 5.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.935740 6 Li s 14 -1.466936 1 Li s - 43 -1.142053 3 H s 150 1.049308 8 H s - 100 0.617579 6 Li py 10 0.494334 1 Li s - 53 -0.413281 4 H s 33 -0.394788 2 H s - 104 0.324151 6 Li py 103 -0.290170 6 Li px + 102 1.960832 6 Li s 14 -1.492855 1 Li s + 43 -1.144395 3 H s 150 1.050696 8 H s + 100 0.620664 6 Li py 10 0.499149 1 Li s + 53 -0.416179 4 H s 33 -0.396208 2 H s + 104 0.318952 6 Li py 103 -0.292705 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.740426D-02 - MO Center= 1.7D-01, -1.0D+00, 1.6D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.739915D-02 + MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.637539 2 H s 53 -0.636567 4 H s - 131 -0.555585 7 Li s 73 0.537606 5 Li s - 129 0.456280 7 Li py 71 -0.446767 5 Li py - 101 -0.434310 6 Li pz 99 0.426522 6 Li px - 70 0.297630 5 Li px 130 -0.298802 7 Li pz + 33 0.643747 2 H s 53 -0.642783 4 H s + 131 -0.584866 7 Li s 73 0.565277 5 Li s + 129 0.459271 7 Li py 71 -0.449565 5 Li py + 101 -0.440769 6 Li pz 99 0.432903 6 Li px + 70 0.297231 5 Li px 130 -0.298388 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.087984D-02 - MO Center= -1.3D-01, 7.1D-01, -1.4D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.089054D-02 + MO Center= -1.2D-01, 7.2D-01, -1.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.931628 1 Li s 102 -1.024989 6 Li s - 73 -0.606775 5 Li s 10 -0.602064 1 Li s - 131 -0.604697 7 Li s 129 -0.497937 7 Li py - 71 -0.494687 5 Li py 150 -0.482423 8 H s - 16 0.319482 1 Li py 12 0.309921 1 Li py + 14 1.924660 1 Li s 102 -1.018400 6 Li s + 10 -0.624115 1 Li s 73 -0.603800 5 Li s + 131 -0.603064 7 Li s 129 -0.506868 7 Li py + 71 -0.503616 5 Li py 150 -0.489927 8 H s + 16 0.310484 1 Li py 98 0.308610 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.388296D-02 - MO Center= 1.7D-02, 2.1D+00, 3.7D-02, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.379596D-02 + MO Center= 1.9D-02, 2.1D+00, 3.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.202605 1 Li s 131 -4.651411 7 Li s - 73 -4.569746 5 Li s 102 -1.909796 6 Li s - 10 1.158996 1 Li s 16 1.092051 1 Li py - 134 0.854233 7 Li pz 74 0.833229 5 Li px - 17 0.711983 1 Li pz 15 0.706647 1 Li px + 14 10.140848 1 Li s 131 -4.581599 7 Li s + 73 -4.497404 5 Li s 102 -1.979965 6 Li s + 10 1.142857 1 Li s 16 1.070978 1 Li py + 134 0.844941 7 Li pz 74 0.823521 5 Li px + 150 -0.732054 8 H s 17 0.706052 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.246884D-02 - MO Center= 4.2D-01, -9.1D-01, 3.2D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.237747D-02 + MO Center= 4.1D-01, -8.9D-01, 3.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.060763 4 H s 33 1.033656 2 H s - 73 0.916446 5 Li s 131 -0.853680 7 Li s - 99 0.822522 6 Li px 101 -0.824564 6 Li pz - 130 0.495253 7 Li pz 70 -0.464654 5 Li px - 13 -0.421500 1 Li pz 11 0.398289 1 Li px + 53 -1.071276 4 H s 33 1.044740 2 H s + 73 1.006802 5 Li s 131 -0.927399 7 Li s + 99 0.838747 6 Li px 101 -0.837378 6 Li pz + 130 0.499482 7 Li pz 70 -0.466142 5 Li px + 13 -0.429672 1 Li pz 11 0.403651 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.136089D-02 - MO Center= 3.8D-01, -1.7D-01, 4.3D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.138735D-02 + MO Center= 3.4D-01, -6.5D-02, 4.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.662228 6 Li s 150 1.996001 8 H s - 43 -1.663274 3 H s 131 -1.638465 7 Li s - 73 -1.557845 5 Li s 14 -1.239104 1 Li s - 98 1.112967 6 Li s 10 1.024065 1 Li s - 127 -0.966259 7 Li s 69 -0.958752 5 Li s + 102 3.715387 6 Li s 150 2.026447 8 H s + 43 -1.707214 3 H s 131 -1.610401 7 Li s + 73 -1.511454 5 Li s 14 -1.371524 1 Li s + 98 1.179156 6 Li s 10 1.000401 1 Li s + 127 -0.957414 7 Li s 69 -0.951697 5 Li s - Vector 20 Occ=0.000000D+00 E=-6.448851D-02 - MO Center= 4.3D-01, -1.4D+00, 4.1D-01, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-6.438233D-02 + MO Center= 4.4D-01, -1.5D+00, 4.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.307718 6 Li s 14 -3.495064 1 Li s - 73 -3.076617 5 Li s 131 -3.083078 7 Li s - 98 1.844453 6 Li s 43 -1.770304 3 H s - 103 -1.421296 6 Li px 105 -1.404169 6 Li pz - 53 -1.378833 4 H s 33 -1.366475 2 H s + 102 10.623149 6 Li s 14 -3.522777 1 Li s + 73 -3.215336 5 Li s 131 -3.223335 7 Li s + 98 1.858658 6 Li s 43 -1.753905 3 H s + 103 -1.478806 6 Li px 105 -1.458776 6 Li pz + 53 -1.412400 4 H s 33 -1.400360 2 H s - Vector 21 Occ=0.000000D+00 E=-6.166646D-02 - MO Center= -9.8D-01, -2.5D+00, -9.4D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.136691D-02 + MO Center= -9.7D-01, -2.4D+00, -9.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.442050 6 Li s 14 -2.347180 1 Li s - 10 1.531046 1 Li s 98 -1.374426 6 Li s - 131 -0.931188 7 Li s 73 -0.888614 5 Li s - 100 -0.845740 6 Li py 15 -0.830082 1 Li px - 17 -0.829294 1 Li pz 33 0.827657 2 H s + 102 3.800774 6 Li s 14 -3.228892 1 Li s + 10 1.574293 1 Li s 98 -1.449090 6 Li s + 15 -0.937509 1 Li px 17 -0.934972 1 Li pz + 100 -0.882875 6 Li py 33 0.872659 2 H s + 53 0.869939 4 H s 12 0.775862 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.111432D-02 - MO Center= 4.9D-01, -7.5D-02, 5.1D-01, r^2= 3.7D+01 + Vector 22 Occ=0.000000D+00 E=-6.096961D-02 + MO Center= 4.8D-01, -1.0D-01, 5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.444332 5 Li s 131 -2.417709 7 Li s - 103 -1.377936 6 Li px 105 1.348173 6 Li pz - 99 -1.076929 6 Li px 132 -1.064468 7 Li px - 76 1.057056 5 Li pz 101 1.058739 6 Li pz - 17 -1.026433 1 Li pz 15 0.983538 1 Li px + 73 2.642123 5 Li s 131 -2.624517 7 Li s + 103 -1.354293 6 Li px 105 1.326891 6 Li pz + 99 -1.095761 6 Li px 132 -1.082510 7 Li px + 76 1.074061 5 Li pz 101 1.076757 6 Li pz + 17 -0.943884 1 Li pz 13 -0.938798 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.476230D-02 - MO Center= 2.1D+00, -2.8D-01, 2.0D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.449943D-02 + MO Center= 2.0D+00, -3.0D-01, 2.0D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.714546 1 Li s 102 -7.638933 6 Li s - 73 -4.189560 5 Li s 131 -4.166708 7 Li s - 10 3.521526 1 Li s 15 1.952748 1 Li px - 103 1.933674 6 Li px 105 1.938124 6 Li pz - 17 1.880262 1 Li pz 150 -1.701707 8 H s + 14 15.608197 1 Li s 102 -6.797733 6 Li s + 73 -4.085655 5 Li s 131 -4.053834 7 Li s + 10 3.679541 1 Li s 15 1.876679 1 Li px + 17 1.807761 1 Li pz 150 -1.771355 8 H s + 103 1.752484 6 Li px 105 1.756235 6 Li pz - Vector 24 Occ=0.000000D+00 E=-5.315870D-02 - MO Center= -1.2D+00, 1.7D+00, -1.3D+00, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.261883D-02 + MO Center= -1.2D+00, 1.7D+00, -1.3D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.883161 7 Li px 76 0.851485 5 Li pz - 128 -0.713667 7 Li px 72 0.699920 5 Li pz - 127 -0.603576 7 Li s 15 0.583616 1 Li px - 131 -0.584307 7 Li s 69 0.578732 5 Li s - 103 -0.561164 6 Li px 105 0.561236 6 Li pz + 128 -0.725732 7 Li px 132 -0.722404 7 Li px + 72 0.714172 5 Li pz 76 0.698257 5 Li pz + 15 0.673677 1 Li px 17 -0.652599 1 Li pz + 127 -0.639479 7 Li s 69 0.618317 5 Li s + 53 -0.575066 4 H s 33 0.560461 2 H s - Vector 25 Occ=0.000000D+00 E=-5.234388D-02 - MO Center= -1.3D+00, 8.2D-01, -1.2D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.185074D-02 + MO Center= -1.3D+00, 8.6D-01, -1.2D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.498187 6 Li s 131 -3.460248 7 Li s - 73 -3.398447 5 Li s 98 1.950555 6 Li s - 43 -1.540296 3 H s 150 1.250598 8 H s - 17 -1.173178 1 Li pz 15 -1.152256 1 Li px - 103 -1.056763 6 Li px 16 1.033276 1 Li py + 102 5.809919 6 Li s 131 -3.483356 7 Li s + 73 -3.444541 5 Li s 98 1.821990 6 Li s + 14 1.659866 1 Li s 43 -1.368991 3 H s + 16 1.076841 1 Li py 134 1.054342 7 Li pz + 74 1.041091 5 Li px 150 1.044341 8 H s - Vector 26 Occ=0.000000D+00 E=-4.710456D-02 - MO Center= 8.8D-01, -2.6D+00, 8.8D-01, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.640698D-02 + MO Center= 9.7D-01, -2.6D+00, 9.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.133602 1 Li s 73 -4.111699 5 Li s - 131 -3.955615 7 Li s 102 2.189464 6 Li s - 98 1.880895 6 Li s 16 1.542226 1 Li py - 33 -1.515257 2 H s 53 -1.504396 4 H s - 104 1.300526 6 Li py 103 -1.145935 6 Li px + 14 5.166394 1 Li s 131 -3.512512 7 Li s + 73 -3.386593 5 Li s 98 2.141504 6 Li s + 102 1.948685 6 Li s 53 -1.616705 4 H s + 33 -1.603387 2 H s 16 1.397795 1 Li py + 104 1.184659 6 Li py 103 -1.109430 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.685800D-02 - MO Center= -1.2D+00, -1.7D+00, -1.2D+00, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.632242D-02 + MO Center= -1.1D+00, -1.7D+00, -1.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.773500 7 Li s 73 6.647631 5 Li s - 17 2.654170 1 Li pz 15 -2.600419 1 Li px - 132 -1.087288 7 Li px 76 1.056906 5 Li pz - 127 -1.008306 7 Li s 69 0.989026 5 Li s - 13 0.598562 1 Li pz 75 -0.588710 5 Li py + 73 6.766025 5 Li s 131 -6.728821 7 Li s + 15 -2.616159 1 Li px 17 2.626728 1 Li pz + 69 1.082832 5 Li s 127 -1.075915 7 Li s + 76 1.067518 5 Li pz 132 -1.071112 7 Li px + 11 -0.635687 1 Li px 13 0.627903 1 Li pz - Vector 28 Occ=0.000000D+00 E=-4.284761D-02 - MO Center= -1.2D+00, -3.7D-01, -1.2D+00, r^2= 6.0D+01 + Vector 28 Occ=0.000000D+00 E=-4.206862D-02 + MO Center= -1.2D+00, -3.7D-01, -1.2D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.853557 6 Li s 73 -6.706173 5 Li s - 131 -6.543692 7 Li s 10 -2.657869 1 Li s - 16 2.471205 1 Li py 98 1.951182 6 Li s - 104 1.955707 6 Li py 103 -1.924590 6 Li px - 105 -1.882485 6 Li pz 99 -1.176262 6 Li px + 102 14.981572 6 Li s 73 -6.917911 5 Li s + 131 -6.785524 7 Li s 10 -2.791619 1 Li s + 16 2.488435 1 Li py 98 2.192453 6 Li s + 104 1.955601 6 Li py 103 -1.922588 6 Li px + 105 -1.878949 6 Li pz 99 -1.248831 6 Li px - Vector 29 Occ=0.000000D+00 E=-3.997143D-02 - MO Center= 3.3D-01, -1.4D+00, 5.2D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.908073D-02 + MO Center= 3.8D-01, -1.3D+00, 3.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.070283 5 Li s 131 -2.173427 7 Li s - 76 1.212622 5 Li pz 74 -1.113459 5 Li px - 134 1.070811 7 Li pz 133 -1.048958 7 Li py - 132 -0.970624 7 Li px 75 0.892001 5 Li py - 105 0.763519 6 Li pz 14 -0.756460 1 Li s + 133 -1.270568 7 Li py 75 1.227729 5 Li py + 17 -1.056069 1 Li pz 15 0.985875 1 Li px + 73 0.939361 5 Li s 127 0.914133 7 Li s + 69 -0.904992 5 Li s 76 0.899068 5 Li pz + 132 -0.869456 7 Li px 131 -0.863513 7 Li s - Vector 30 Occ=0.000000D+00 E=-3.989989D-02 - MO Center= -1.7D+00, -1.2D+00, -1.9D+00, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.892073D-02 + MO Center= -1.8D+00, -1.2D+00, -1.8D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.013602 1 Li s 73 -7.705514 5 Li s - 131 -7.676545 7 Li s 102 5.704041 6 Li s - 16 2.668073 1 Li py 132 -1.937295 7 Li px - 15 1.913921 1 Li px 76 -1.850207 5 Li pz - 98 1.812158 6 Li s 17 1.719153 1 Li pz + 14 10.385855 1 Li s 73 -7.712664 5 Li s + 131 -7.424002 7 Li s 102 5.073816 6 Li s + 16 2.646349 1 Li py 15 1.906480 1 Li px + 98 1.854662 6 Li s 76 -1.844691 5 Li pz + 17 1.799661 1 Li pz 132 -1.807852 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.603463D-02 - MO Center= -3.4D-01, -1.0D+00, -1.4D-01, r^2= 6.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.541595D-02 + MO Center= -2.7D-01, -1.1D+00, -1.9D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.095092 7 Li s 73 24.031333 5 Li s - 17 6.852921 1 Li pz 15 -6.656174 1 Li px - 133 4.361089 7 Li py 75 -4.047519 5 Li py - 127 -3.958857 7 Li s 69 3.860861 5 Li s - 134 3.835138 7 Li pz 74 -3.507389 5 Li px + 131 -24.911810 7 Li s 73 23.706796 5 Li s + 17 6.434026 1 Li pz 15 -6.313773 1 Li px + 127 -4.155560 7 Li s 69 4.064323 5 Li s + 133 4.019982 7 Li py 75 -3.853664 5 Li py + 134 3.757037 7 Li pz 74 -3.551031 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.530562D-02 - MO Center= 5.5D-01, -2.4D-01, 2.7D-01, r^2= 8.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.422070D-02 + MO Center= 4.7D-01, -1.9D-01, 3.0D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.057608 1 Li s 73 -20.717049 5 Li s - 131 -18.381164 7 Li s 102 12.703628 6 Li s - 75 3.608646 5 Li py 76 -3.246211 5 Li pz - 133 3.167040 7 Li py 132 -2.960311 7 Li px - 74 2.903040 5 Li px 104 2.758723 6 Li py + 14 27.636454 1 Li s 73 -20.109226 5 Li s + 131 -18.903439 7 Li s 102 12.041030 6 Li s + 75 3.511330 5 Li py 133 3.263058 7 Li py + 76 -3.093043 5 Li pz 132 -2.923138 7 Li px + 74 2.869658 5 Li px 134 2.765640 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.736333D-02 - MO Center= -8.8D-01, -6.8D-01, -9.7D-01, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-2.625353D-02 + MO Center= -8.9D-01, -6.8D-01, -9.8D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.202805 1 Li s 102 -26.409298 6 Li s - 131 -7.510276 7 Li s 73 -6.835142 5 Li s - 16 6.138490 1 Li py 104 -4.068518 6 Li py - 74 3.620053 5 Li px 134 3.622769 7 Li pz - 105 3.235194 6 Li pz 103 3.089852 6 Li px + 14 41.686129 1 Li s 102 -27.512624 6 Li s + 131 -7.195851 7 Li s 73 -6.539374 5 Li s + 16 6.127950 1 Li py 104 -4.142583 6 Li py + 74 3.590362 5 Li px 134 3.579477 7 Li pz + 105 3.387484 6 Li pz 103 3.230952 6 Li px - Vector 34 Occ=0.000000D+00 E=-2.602340D-02 - MO Center= 4.5D-01, -7.6D-01, 4.5D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.477983D-02 + MO Center= 5.5D-01, -9.0D-01, 5.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.059811 6 Li px 105 -4.767948 6 Li pz - 131 3.866837 7 Li s 73 -3.756426 5 Li s - 134 2.613587 7 Li pz 74 -2.534783 5 Li px - 132 2.160757 7 Li px 76 -1.990198 5 Li pz - 17 1.965609 1 Li pz 15 -1.688089 1 Li px + 103 5.084505 6 Li px 105 -4.704552 6 Li pz + 131 4.172034 7 Li s 73 -4.058585 5 Li s + 134 2.573619 7 Li pz 74 -2.485361 5 Li px + 132 2.054763 7 Li px 76 -1.877377 5 Li pz + 17 1.737857 1 Li pz 102 -1.536012 6 Li s - Vector 35 Occ=0.000000D+00 E=-2.512923D-02 - MO Center= 1.2D+00, -1.8D+00, 1.2D+00, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.381422D-02 + MO Center= 1.2D+00, -1.9D+00, 1.1D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 54.984669 1 Li s 102 -49.898949 6 Li s - 103 8.891601 6 Li px 105 8.868419 6 Li pz - 15 8.745161 1 Li px 17 8.739219 1 Li pz - 10 -2.864504 1 Li s 131 -2.661928 7 Li s - 73 -2.420986 5 Li s 127 1.691081 7 Li s + 14 56.268720 1 Li s 102 -50.319980 6 Li s + 103 8.911844 6 Li px 105 8.914314 6 Li pz + 15 8.851701 1 Li px 17 8.875214 1 Li pz + 131 -3.130066 7 Li s 73 -2.807884 5 Li s + 10 -2.545263 1 Li s 127 1.684519 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.301166D-02 - MO Center= -1.1D+00, 4.8D-01, -1.0D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.172696D-02 + MO Center= -1.1D+00, 1.6D-01, -1.1D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.385922 5 Li s 131 -11.180411 7 Li s - 76 4.538582 5 Li pz 132 -4.560357 7 Li px - 33 -2.005330 2 H s 53 1.957341 4 H s - 105 1.923384 6 Li pz 74 -1.879347 5 Li px - 134 1.834564 7 Li pz 103 -1.759415 6 Li px + 73 7.884025 5 Li s 131 -7.836373 7 Li s + 132 -4.369275 7 Li px 76 4.317048 5 Li pz + 15 2.638733 1 Li px 17 -2.449334 1 Li pz + 105 2.125239 6 Li pz 103 -1.898652 6 Li px + 13 1.781402 1 Li pz 11 -1.768018 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.043035D-02 - MO Center= -8.8D-01, 1.3D+00, 1.5D-01, r^2= 7.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.930148D-02 + MO Center= -2.1D+00, 1.3D+00, 1.2D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.640571 5 Li s 131 -19.336931 7 Li s - 15 -9.140126 1 Li px 17 7.575428 1 Li pz - 14 -6.721162 1 Li s 127 4.685880 7 Li s - 75 -4.616351 5 Li py 74 -4.444721 5 Li px - 133 4.211153 7 Li py 134 3.890931 7 Li pz + 73 29.529113 5 Li s 14 -22.253266 1 Li s + 131 -11.040494 7 Li s 15 -9.777067 1 Li px + 127 5.326556 7 Li s 74 -4.755025 5 Li px + 75 -4.568042 5 Li py 17 4.174408 1 Li pz + 102 3.707373 6 Li s 76 3.261591 5 Li pz - Vector 38 Occ=0.000000D+00 E=-2.019185D-02 - MO Center= -2.0D-01, -2.1D-03, -1.2D+00, r^2= 7.2D+01 + Vector 38 Occ=0.000000D+00 E=-1.922191D-02 + MO Center= 1.2D+00, 5.8D-01, -2.2D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.951709 1 Li s 131 -19.673861 7 Li s - 73 -12.487741 5 Li s 102 -6.644282 6 Li s - 17 6.474830 1 Li pz 10 5.243264 1 Li s - 69 -4.270503 5 Li s 98 -3.945954 6 Li s - 15 3.805656 1 Li px 16 3.693425 1 Li py + 14 32.667013 1 Li s 131 -27.240597 7 Li s + 17 8.937581 1 Li pz 69 -5.232670 5 Li s + 102 -5.056992 6 Li s 10 4.619179 1 Li s + 134 4.043485 7 Li pz 133 3.502130 7 Li py + 98 -3.459190 6 Li s 16 3.146560 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.775987D-02 - MO Center= 3.1D-01, -1.2D+00, 3.9D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.666546D-02 + MO Center= 3.1D-01, -1.3D+00, 4.0D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.432207 6 Li s 131 -14.272289 7 Li s - 73 -13.921581 5 Li s 14 13.546090 1 Li s - 98 -7.569970 6 Li s 16 5.243406 1 Li py - 134 3.239909 7 Li pz 74 3.128938 5 Li px - 103 -2.832247 6 Li px 105 -2.764346 6 Li pz + 102 15.297916 6 Li s 131 -14.137439 7 Li s + 73 -13.692320 5 Li s 14 12.304513 1 Li s + 98 -7.553819 6 Li s 16 5.263701 1 Li py + 134 3.232688 7 Li pz 74 3.106242 5 Li px + 103 -2.989290 6 Li px 105 -2.915200 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.337175D-02 - MO Center= -3.0D-01, -6.7D-01, -2.7D-01, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.280429D-02 + MO Center= -3.5D-01, -5.9D-01, -3.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -37.646181 6 Li s 14 34.397923 1 Li s - 10 10.597643 1 Li s 103 5.601660 6 Li px - 105 5.558077 6 Li pz 98 -5.289401 6 Li s - 17 3.507403 1 Li pz 15 3.478238 1 Li px - 11 3.282105 1 Li px 13 3.286719 1 Li pz + 102 38.301339 6 Li s 14 -33.981480 1 Li s + 10 -10.630624 1 Li s 103 -5.665294 6 Li px + 105 -5.624261 6 Li pz 98 5.361879 6 Li s + 17 -3.482569 1 Li pz 15 -3.458012 1 Li px + 11 -3.277043 1 Li px 13 -3.281548 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.162439D-03 - MO Center= -3.3D-01, -6.1D-01, -2.6D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-6.856994D-03 + MO Center= -3.5D-01, -6.3D-01, -2.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.940427 1 Li s 102 -29.060282 6 Li s - 98 -7.905207 6 Li s 15 5.031396 1 Li px - 17 5.006347 1 Li pz 131 -4.586234 7 Li s - 73 -4.422281 5 Li s 103 4.311559 6 Li px - 105 4.243941 6 Li pz 10 3.729824 1 Li s + 14 38.182152 1 Li s 102 -28.808293 6 Li s + 98 -7.968244 6 Li s 15 4.964871 1 Li px + 17 4.945091 1 Li pz 131 -4.341280 7 Li s + 103 4.258799 6 Li px 105 4.191663 6 Li pz + 73 -4.161302 5 Li s 10 3.625723 1 Li s - Vector 42 Occ=0.000000D+00 E=-2.771935D-03 - MO Center= -2.9D-01, 1.4D+00, -2.7D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-2.156020D-03 + MO Center= -2.6D-01, 1.3D+00, -2.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.563539 1 Li s 131 -12.532698 7 Li s - 73 -12.400520 5 Li s 102 10.114452 6 Li s - 98 4.482217 6 Li s 10 4.062484 1 Li s - 69 -2.956439 5 Li s 43 2.937430 3 H s - 127 -2.937328 7 Li s 16 2.671048 1 Li py + 14 15.525121 1 Li s 131 -12.472363 7 Li s + 73 -12.320592 5 Li s 102 9.003381 6 Li s + 98 4.390405 6 Li s 10 4.303957 1 Li s + 69 -2.925455 5 Li s 127 -2.905870 7 Li s + 43 2.825090 3 H s 16 2.740460 1 Li py - Vector 43 Occ=0.000000D+00 E= 2.809198D-03 - MO Center= -6.4D-01, -1.3D+00, -6.5D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.256354D-03 + MO Center= -6.4D-01, -1.3D+00, -6.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.760296 5 Li s 131 -9.578495 7 Li s - 15 -3.944287 1 Li px 17 3.961859 1 Li pz - 74 -1.128810 5 Li px 75 -1.128534 5 Li py - 134 1.110287 7 Li pz 133 1.081354 7 Li py - 76 0.963209 5 Li pz 99 -0.964592 6 Li px + 73 9.767309 5 Li s 131 -9.569757 7 Li s + 15 -3.980204 1 Li px 17 3.999403 1 Li pz + 74 -1.132265 5 Li px 75 -1.129865 5 Li py + 134 1.111529 7 Li pz 133 1.080002 7 Li py + 99 -0.960941 6 Li px 76 0.941585 5 Li pz - Vector 44 Occ=0.000000D+00 E= 8.012344D-03 - MO Center= -7.9D-01, 5.7D-01, -8.1D-01, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 8.497901D-03 + MO Center= -8.0D-01, 6.2D-01, -8.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.562993 1 Li s 73 -12.535197 5 Li s - 131 -12.451366 7 Li s 102 -4.305473 6 Li s - 15 3.352226 1 Li px 17 3.356935 1 Li pz - 76 -2.387850 5 Li pz 132 -2.309351 7 Li px - 75 2.287370 5 Li py 133 2.273362 7 Li py + 14 30.523144 1 Li s 73 -12.940756 5 Li s + 131 -12.857695 7 Li s 102 -4.435942 6 Li s + 15 3.456992 1 Li px 17 3.460884 1 Li pz + 76 -2.463043 5 Li pz 132 -2.384109 7 Li px + 75 2.356878 5 Li py 133 2.341464 7 Li py - Vector 45 Occ=0.000000D+00 E= 1.068090D-02 - MO Center= -4.7D-01, -2.1D-01, -4.8D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.109927D-02 + MO Center= -4.6D-01, -2.3D-01, -4.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.013237 1 Li s 102 -16.215754 6 Li s - 10 10.991347 1 Li s 127 -7.333549 7 Li s - 69 -7.254818 5 Li s 98 -4.584779 6 Li s - 73 -4.188590 5 Li s 131 -4.112762 7 Li s - 15 3.296178 1 Li px 17 3.255086 1 Li pz + 14 27.226716 1 Li s 102 -16.147158 6 Li s + 10 11.234266 1 Li s 127 -7.419238 7 Li s + 69 -7.340876 5 Li s 98 -4.739839 6 Li s + 73 -4.327466 5 Li s 131 -4.239741 7 Li s + 15 3.306172 1 Li px 16 3.288083 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.285148D-02 - MO Center= -3.1D-01, -6.2D-01, -3.6D-01, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.329092D-02 + MO Center= -3.0D-01, -6.5D-01, -3.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.158295 5 Li s 131 -17.024668 7 Li s - 33 -5.348872 2 H s 53 5.331054 4 H s - 15 -4.380601 1 Li px 17 4.341271 1 Li pz - 75 -3.233814 5 Li py 133 3.198665 7 Li py - 74 -1.941056 5 Li px 134 1.948026 7 Li pz + 73 17.530738 5 Li s 131 -17.399337 7 Li s + 33 -5.494160 2 H s 53 5.472243 4 H s + 15 -4.447255 1 Li px 17 4.406076 1 Li pz + 75 -3.286531 5 Li py 133 3.252094 7 Li py + 74 -1.993254 5 Li px 134 2.001288 7 Li pz - Vector 47 Occ=0.000000D+00 E= 1.620250D-02 - MO Center= -7.6D-01, 5.3D-01, -7.1D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.671786D-02 + MO Center= -7.5D-01, 5.3D-01, -7.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.071195 5 Li s 131 -20.057685 7 Li s - 134 3.543264 7 Li pz 15 -3.518480 1 Li px - 127 3.498063 7 Li s 17 3.452863 1 Li pz - 33 -3.451462 2 H s 74 -3.439460 5 Li px - 69 -3.372459 5 Li s 76 3.326567 5 Li pz + 73 20.055517 5 Li s 131 -20.026058 7 Li s + 134 3.553598 7 Li pz 127 3.493178 7 Li s + 15 -3.464709 1 Li px 33 -3.438356 2 H s + 74 -3.450853 5 Li px 17 3.393494 1 Li pz + 69 -3.362170 5 Li s 76 3.342528 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.865575D-02 - MO Center= 1.2D-01, -1.1D+00, 3.8D-02, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.896891D-02 + MO Center= 1.5D-01, -1.2D+00, 6.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.818045 6 Li s 131 -8.980677 7 Li s - 98 -8.686980 6 Li s 73 -8.344583 5 Li s - 53 3.116633 4 H s 33 2.945496 2 H s - 10 2.722396 1 Li s 16 2.402554 1 Li py - 103 -2.263679 6 Li px 14 2.240915 1 Li s + 102 17.510662 6 Li s 131 -9.423216 7 Li s + 98 -8.963250 6 Li s 73 -8.778876 5 Li s + 53 3.204661 4 H s 33 3.033149 2 H s + 10 2.827697 1 Li s 16 2.493814 1 Li py + 14 2.438973 1 Li s 103 -2.358228 6 Li px - Vector 49 Occ=0.000000D+00 E= 2.324100D-02 - MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.355516D-02 + MO Center= -5.7D-01, -1.3D+00, -5.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.813273 6 Li s 73 -13.745660 5 Li s - 131 -13.456252 7 Li s 14 13.365914 1 Li s - 98 -13.214280 6 Li s 10 6.728126 1 Li s - 33 3.886429 2 H s 53 3.863972 4 H s - 16 3.178649 1 Li py 11 2.847452 1 Li px + 102 14.941326 6 Li s 73 -13.618745 5 Li s + 131 -13.279555 7 Li s 98 -13.178903 6 Li s + 14 12.881076 1 Li s 10 6.911733 1 Li s + 33 3.774919 2 H s 53 3.746574 4 H s + 16 3.119534 1 Li py 11 2.884917 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.630197D-02 - MO Center= -2.8D-01, -9.4D-01, -2.4D-01, r^2= 3.1D+01 + Vector 50 Occ=0.000000D+00 E= 2.658534D-02 + MO Center= -2.8D-01, -9.4D-01, -2.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.949242 7 Li s 73 17.137663 5 Li s - 33 5.976521 2 H s 53 -5.720529 4 H s - 17 4.778071 1 Li pz 15 -4.346667 1 Li px - 133 2.812317 7 Li py 75 -2.765427 5 Li py - 134 2.634719 7 Li pz 74 -2.434400 5 Li px + 131 -18.544465 7 Li s 73 17.637571 5 Li s + 33 5.965779 2 H s 53 -5.685682 4 H s + 17 4.892551 1 Li pz 15 -4.445666 1 Li px + 133 2.909284 7 Li py 75 -2.852234 5 Li py + 134 2.699778 7 Li pz 74 -2.484496 5 Li px - Vector 51 Occ=0.000000D+00 E= 2.982649D-02 - MO Center= 1.6D-01, -3.0D-01, 6.1D-02, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.036808D-02 + MO Center= 1.7D-01, -3.2D-01, 4.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.397349 5 Li s 131 -7.857128 7 Li s - 14 -3.274762 1 Li s 127 3.272020 7 Li s - 103 -3.184288 6 Li px 69 -3.033681 5 Li s - 105 2.702708 6 Li pz 76 2.434851 5 Li pz - 132 -2.306331 7 Li px 101 -1.902319 6 Li pz + 73 10.252181 5 Li s 131 -6.919120 7 Li s + 14 -6.371724 1 Li s 103 -3.422172 6 Li px + 127 3.431718 7 Li s 102 2.890473 6 Li s + 69 -2.794792 5 Li s 76 2.530956 5 Li pz + 105 2.537869 6 Li pz 132 -2.220212 7 Li px - Vector 52 Occ=0.000000D+00 E= 3.108151D-02 - MO Center= -2.9D-01, -9.1D-01, -3.3D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.099874D-02 + MO Center= -2.7D-01, -8.4D-01, -2.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.691440 1 Li s 102 -19.504165 6 Li s - 131 -11.456080 7 Li s 73 -10.688688 5 Li s - 15 4.662259 1 Li px 17 4.495438 1 Li pz - 53 4.254189 4 H s 10 -3.961421 1 Li s - 33 3.693683 2 H s 105 3.347292 6 Li pz + 14 41.836162 1 Li s 102 -17.878427 6 Li s + 131 -12.433377 7 Li s 73 -10.474920 5 Li s + 15 4.480357 1 Li px 53 4.375700 4 H s + 17 4.317527 1 Li pz 10 -3.684882 1 Li s + 33 3.657912 2 H s 105 3.329687 6 Li pz - Vector 53 Occ=0.000000D+00 E= 4.008779D-02 - MO Center= -7.2D-03, -3.6D-01, 7.4D-03, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.029422D-02 + MO Center= -2.2D-02, -3.2D-01, -7.2D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.630026 6 Li s 127 6.066567 7 Li s - 69 6.011325 5 Li s 14 -5.654944 1 Li s - 98 -5.230189 6 Li s 53 -3.414652 4 H s - 33 -3.328291 2 H s 100 -2.661705 6 Li py - 128 2.571850 7 Li px 72 2.527685 5 Li pz + 102 10.033225 6 Li s 14 -7.004438 1 Li s + 127 6.119319 7 Li s 69 6.062084 5 Li s + 98 -5.193621 6 Li s 53 -3.494903 4 H s + 33 -3.405328 2 H s 100 -2.632636 6 Li py + 128 2.572577 7 Li px 72 2.526891 5 Li pz - Vector 54 Occ=0.000000D+00 E= 5.007257D-02 - MO Center= -9.0D-01, -1.2D+00, -8.8D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 5.019884D-02 + MO Center= -9.4D-01, -1.2D+00, -9.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.412087 1 Li s 10 -19.116752 1 Li s - 73 -10.215268 5 Li s 131 -10.225361 7 Li s - 102 -7.976190 6 Li s 98 7.154753 6 Li s - 127 5.393466 7 Li s 69 5.355647 5 Li s - 16 3.446626 1 Li py 12 -2.969446 1 Li py + 14 31.327310 1 Li s 10 -19.310099 1 Li s + 73 -10.363397 5 Li s 131 -10.381748 7 Li s + 102 -9.584518 6 Li s 98 7.141114 6 Li s + 127 5.496834 7 Li s 69 5.457509 5 Li s + 16 3.536311 1 Li py 15 3.208722 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.729274D-02 - MO Center= -9.0D-02, 8.4D-01, -9.3D-02, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.622659D-02 + MO Center= 4.0D-02, 8.7D-01, 3.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.783207 6 Li s 14 27.549110 1 Li s - 43 -4.761291 3 H s 150 4.769010 8 H s - 103 4.653547 6 Li px 105 4.594807 6 Li pz - 15 4.566905 1 Li px 17 4.561060 1 Li pz - 10 2.372019 1 Li s 12 2.195074 1 Li py + 102 -32.175502 6 Li s 14 29.389283 1 Li s + 103 5.004349 6 Li px 43 -4.926268 3 H s + 105 4.945686 6 Li pz 150 4.890099 8 H s + 15 4.766000 1 Li px 17 4.753859 1 Li pz + 10 2.717817 1 Li s 12 2.124353 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.630969D-02 - MO Center= -5.6D-01, -4.3D-01, -6.1D-01, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.650177D-02 + MO Center= -6.6D-01, -6.1D-01, -7.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.348248 6 Li s 14 -18.210472 1 Li s - 69 -4.516679 5 Li s 127 -4.174090 7 Li s - 43 3.417630 3 H s 53 3.156814 4 H s - 33 2.917493 2 H s 103 -2.913346 6 Li px - 105 -2.908948 6 Li pz 150 -2.567303 8 H s + 102 18.620216 6 Li s 14 -16.536667 1 Li s + 69 -4.683875 5 Li s 127 -4.359477 7 Li s + 53 3.228337 4 H s 43 3.033546 3 H s + 33 2.995868 2 H s 103 -2.634208 6 Li px + 105 -2.633284 6 Li pz 12 2.247743 1 Li py - Vector 57 Occ=0.000000D+00 E= 6.842294D-02 - MO Center= -7.0D-01, -5.7D-01, -6.5D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.862824D-02 + MO Center= -7.2D-01, -6.4D-01, -6.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.955518 5 Li s 131 -6.827476 7 Li s - 127 5.976763 7 Li s 69 -5.712254 5 Li s - 11 3.075155 1 Li px 13 -3.025103 1 Li pz - 17 3.011143 1 Li pz 15 -2.937012 1 Li px - 33 -2.630341 2 H s 53 2.563613 4 H s + 73 6.761829 5 Li s 131 -6.637677 7 Li s + 127 5.910843 7 Li s 69 -5.666849 5 Li s + 11 3.110148 1 Li px 13 -3.071714 1 Li pz + 17 3.003934 1 Li pz 15 -2.951631 1 Li px + 33 -2.459022 2 H s 53 2.424506 4 H s - Vector 58 Occ=0.000000D+00 E= 7.344482D-02 - MO Center= 3.2D-01, -9.5D-01, 3.9D-01, r^2= 2.4D+01 + Vector 58 Occ=0.000000D+00 E= 7.378191D-02 + MO Center= 3.4D-01, -8.6D-01, 4.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.541876 7 Li s 73 6.447331 5 Li s - 33 -4.363999 2 H s 53 3.520704 4 H s - 127 2.100961 7 Li s 69 -1.911176 5 Li s - 32 1.682218 2 H s 76 1.625858 5 Li pz - 99 -1.632445 6 Li px 101 1.610623 6 Li pz + 131 -6.944251 7 Li s 73 6.855314 5 Li s + 33 -4.512943 2 H s 53 3.648687 4 H s + 127 2.433932 7 Li s 69 -2.234713 5 Li s + 32 1.699825 2 H s 76 1.665214 5 Li pz + 99 -1.634640 6 Li px 132 -1.631608 7 Li px - Vector 59 Occ=0.000000D+00 E= 7.821380D-02 - MO Center= -2.4D-01, -6.5D-01, -2.5D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.838533D-02 + MO Center= -2.4D-01, -6.4D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.373421 1 Li s 53 -7.683173 4 H s - 102 -7.614355 6 Li s 33 -7.282870 2 H s - 10 5.305099 1 Li s 98 5.055481 6 Li s - 12 2.064038 1 Li py 43 1.806858 3 H s - 73 -1.574444 5 Li s 150 -1.555926 8 H s + 14 10.862989 1 Li s 102 -8.166054 6 Li s + 53 -7.727593 4 H s 33 -7.310293 2 H s + 10 5.267442 1 Li s 98 5.144072 6 Li s + 12 2.094989 1 Li py 43 1.744883 3 H s + 73 -1.563531 5 Li s 150 -1.484959 8 H s - Vector 60 Occ=0.000000D+00 E= 9.156414D-02 - MO Center= 3.9D-01, -6.3D-01, 3.9D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.170551D-02 + MO Center= 4.0D-01, -6.3D-01, 3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.139464 1 Li s 98 -10.093267 6 Li s - 10 5.767566 1 Li s 131 -5.024754 7 Li s - 73 -4.922031 5 Li s 53 4.498806 4 H s - 33 4.399707 2 H s 102 -3.391769 6 Li s - 99 2.925794 6 Li px 101 2.929503 6 Li pz + 14 14.421119 1 Li s 98 -10.125999 6 Li s + 10 5.932736 1 Li s 131 -5.112148 7 Li s + 73 -5.006808 5 Li s 53 4.419000 4 H s + 33 4.320691 2 H s 102 -3.504984 6 Li s + 99 2.941312 6 Li px 101 2.944254 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.246211D-01 - MO Center= -4.0D-01, 1.8D-01, -3.7D-01, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 1.246189D-01 + MO Center= -4.0D-01, 1.8D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.112266 7 Li s 73 1.058716 5 Li s - 33 0.829384 2 H s 53 -0.781634 4 H s - 142 -0.666583 7 Li dxy 87 0.654043 5 Li dyz - 52 -0.610139 4 H s 32 0.530237 2 H s - 97 -0.495856 6 Li pz 95 0.448460 6 Li px + 131 -1.158498 7 Li s 73 1.109833 5 Li s + 33 0.876764 2 H s 53 -0.828963 4 H s + 142 -0.670879 7 Li dxy 87 0.658730 5 Li dyz + 52 -0.608835 4 H s 32 0.531054 2 H s + 97 -0.504394 6 Li pz 95 0.457566 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.267625D-01 - MO Center= -2.4D-01, -4.6D-01, -2.0D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.269736D-01 + MO Center= -2.4D-01, -4.6D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.430972 1 Li s 98 -3.831919 6 Li s - 14 3.030459 1 Li s 127 -1.675955 7 Li s - 69 -1.648187 5 Li s 73 -1.524699 5 Li s - 131 -1.517116 7 Li s 99 1.291315 6 Li px - 101 1.272314 6 Li pz 11 0.991137 1 Li px + 10 4.515956 1 Li s 98 -3.800224 6 Li s + 14 3.000130 1 Li s 127 -1.701968 7 Li s + 69 -1.673526 5 Li s 73 -1.491947 5 Li s + 131 -1.484701 7 Li s 99 1.283954 6 Li px + 101 1.265357 6 Li pz 11 1.006170 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.306044D-01 - MO Center= -3.3D-01, -2.3D-01, -4.0D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.308786D-01 + MO Center= -3.2D-01, -2.3D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.805835 1 Li s 14 4.603790 1 Li s - 102 -3.115717 6 Li s 69 -1.794427 5 Li s - 127 -1.781150 7 Li s 98 -1.468269 6 Li s - 12 1.437637 1 Li py 6 -1.243438 1 Li s - 11 1.051203 1 Li px 13 1.052240 1 Li pz + 14 4.846358 1 Li s 10 4.798196 1 Li s + 102 -3.293655 6 Li s 69 -1.766601 5 Li s + 127 -1.752150 7 Li s 12 1.446580 1 Li py + 98 -1.434918 6 Li s 6 -1.256225 1 Li s + 11 1.057221 1 Li px 13 1.058309 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.385582D-01 - MO Center= 1.4D-02, -6.3D-01, -3.6D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.390213D-01 + MO Center= 1.0D-02, -6.3D-01, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.479375 2 H s 53 -4.478183 4 H s - 13 -0.986894 1 Li pz 11 0.932042 1 Li px - 52 0.758007 4 H s 32 -0.722474 2 H s - 116 0.645899 6 Li dyz 113 -0.633602 6 Li dxy - 95 0.625235 6 Li px 97 -0.622627 6 Li pz + 33 4.523446 2 H s 53 -4.522188 4 H s + 13 -0.990066 1 Li pz 11 0.936171 1 Li px + 52 0.747021 4 H s 32 -0.711187 2 H s + 116 0.647386 6 Li dyz 95 0.635775 6 Li px + 97 -0.634237 6 Li pz 113 -0.634794 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.690048D-01 - MO Center= -2.3D-01, -6.2D-01, -2.3D-02, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.692936D-01 + MO Center= -2.3D-01, -6.2D-01, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.438379 1 Li s 14 4.688575 1 Li s - 73 -3.253760 5 Li s 131 -3.108071 7 Li s - 33 2.914816 2 H s 127 -2.737777 7 Li s - 69 -2.700563 5 Li s 53 2.558628 4 H s - 98 -2.417450 6 Li s 102 2.017403 6 Li s + 10 5.534897 1 Li s 14 4.811193 1 Li s + 73 -3.344688 5 Li s 131 -3.185819 7 Li s + 33 2.988659 2 H s 127 -2.820124 7 Li s + 69 -2.778850 5 Li s 53 2.611581 4 H s + 98 -2.468557 6 Li s 102 2.077099 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.696398D-01 - MO Center= 9.2D-04, -5.2D-01, -1.7D-01, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.698719D-01 + MO Center= 6.7D-03, -5.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.652258 4 H s 33 -2.330596 2 H s - 131 -1.454347 7 Li s 73 1.111623 5 Li s - 84 0.808655 5 Li dxy 32 -0.723337 2 H s - 52 0.723257 4 H s 145 -0.698412 7 Li dyz - 142 -0.694165 7 Li dxy 113 -0.684862 6 Li dxy + 53 2.694355 4 H s 33 -2.350038 2 H s + 131 -1.495012 7 Li s 73 1.122956 5 Li s + 84 0.814213 5 Li dxy 32 -0.723261 2 H s + 52 0.724201 4 H s 145 -0.699131 7 Li dyz + 142 -0.690131 7 Li dxy 9 0.684052 1 Li pz - Vector 67 Occ=0.000000D+00 E= 1.843668D-01 - MO Center= -5.0D-01, 9.2D-02, -5.1D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.850971D-01 + MO Center= -5.0D-01, 9.3D-02, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.826748 5 Li s 131 -2.808335 7 Li s - 33 -1.742103 2 H s 53 1.747970 4 H s - 85 -0.851088 5 Li dxz 143 0.841109 7 Li dxz - 145 0.789746 7 Li dyz 84 -0.766375 5 Li dxy - 15 -0.742864 1 Li px 17 0.736820 1 Li pz + 73 2.867795 5 Li s 131 -2.850121 7 Li s + 33 -1.694355 2 H s 53 1.701078 4 H s + 85 -0.839144 5 Li dxz 143 0.828951 7 Li dxz + 145 0.811452 7 Li dyz 84 -0.787358 5 Li dxy + 15 -0.739313 1 Li px 17 0.733174 1 Li pz - Vector 68 Occ=0.000000D+00 E= 2.010038D-01 - MO Center= -2.0D-01, -6.9D-01, -2.2D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.010708D-01 + MO Center= -1.9D-01, -6.8D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.886424 2 H s 53 -3.805059 4 H s - 73 -1.759620 5 Li s 131 1.728749 7 Li s - 101 -1.030759 6 Li pz 9 -1.024613 1 Li pz - 99 1.018945 6 Li px 7 0.954971 1 Li px - 84 -0.935958 5 Li dxy 145 0.937887 7 Li dyz + 33 3.971928 2 H s 53 -3.891636 4 H s + 73 -1.848412 5 Li s 131 1.817900 7 Li s + 101 -1.042947 6 Li pz 99 1.031063 6 Li px + 9 -1.021520 1 Li pz 7 0.950627 1 Li px + 145 0.929070 7 Li dyz 15 0.923878 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.117167D-01 - MO Center= -6.9D-02, -4.9D-01, -6.8D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.122656D-01 + MO Center= -7.4D-02, -4.9D-01, -7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.620949 1 Li s 10 3.482925 1 Li s - 98 -2.672917 6 Li s 102 -1.720150 6 Li s - 131 -1.536386 7 Li s 73 -1.453952 5 Li s - 94 1.406902 6 Li s 32 -1.209986 2 H s - 52 -1.211698 4 H s 99 1.100764 6 Li px + 14 4.789714 1 Li s 10 3.582479 1 Li s + 98 -2.740578 6 Li s 102 -1.830892 6 Li s + 131 -1.562744 7 Li s 73 -1.479342 5 Li s + 94 1.442800 6 Li s 32 -1.239922 2 H s + 52 -1.243252 4 H s 99 1.117268 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.149154D-01 - MO Center= 7.8D-02, -1.1D+00, 8.8D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.152957D-01 + MO Center= 7.6D-02, -1.1D+00, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.147603 1 Li s 53 3.339353 4 H s - 33 3.270137 2 H s 127 -3.023411 7 Li s - 69 -2.984634 5 Li s 14 2.740431 1 Li s - 98 -2.625737 6 Li s 131 -1.915248 7 Li s - 73 -1.860867 5 Li s 94 -1.769851 6 Li s + 10 4.162060 1 Li s 53 3.329348 4 H s + 33 3.257242 2 H s 127 -3.075552 7 Li s + 69 -3.037784 5 Li s 14 2.681735 1 Li s + 98 -2.539042 6 Li s 131 -1.893951 7 Li s + 73 -1.837711 5 Li s 94 -1.799239 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.274720D-01 - MO Center= -3.3D-01, -8.0D-01, -4.4D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.276487D-01 + MO Center= -3.2D-01, -8.2D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.780417 6 Li s 14 -5.130820 1 Li s - 98 -3.831182 6 Li s 69 2.590179 5 Li s - 127 2.088274 7 Li s 10 -1.893620 1 Li s - 95 1.865695 6 Li px 6 1.632315 1 Li s - 94 -1.520685 6 Li s 97 1.409383 6 Li pz + 102 6.094589 6 Li s 14 -5.358862 1 Li s + 98 -3.942255 6 Li s 69 2.567828 5 Li s + 127 2.025766 7 Li s 95 1.971277 6 Li px + 10 -1.881348 1 Li s 6 1.695240 1 Li s + 94 -1.660378 6 Li s 97 1.481026 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.305858D-01 - MO Center= -8.1D-01, -1.3D+00, -7.2D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.305559D-01 + MO Center= -8.1D-01, -1.3D+00, -7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.692264 4 H s 33 3.441006 2 H s - 131 3.257796 7 Li s 52 -3.185297 4 H s - 73 -3.157731 5 Li s 32 3.049622 2 H s - 127 -2.274333 7 Li s 97 -1.935888 6 Li pz - 69 1.813156 5 Li s 95 1.428397 6 Li px + 53 -3.763381 4 H s 33 3.472936 2 H s + 131 3.369722 7 Li s 52 -3.264122 4 H s + 73 -3.257405 5 Li s 32 3.111407 2 H s + 127 -2.315242 7 Li s 97 -1.985446 6 Li pz + 69 1.826086 5 Li s 95 1.427986 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.545181D-01 + Vector 73 Occ=0.000000D+00 E= 2.547180D-01 MO Center= 1.8D-01, -1.2D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.301710 1 Li s 98 -6.334235 6 Li s - 102 -4.342318 6 Li s 33 4.179491 2 H s - 53 3.924983 4 H s 73 -2.936983 5 Li s - 131 -2.611047 7 Li s 6 -2.456417 1 Li s - 114 2.084329 6 Li dxz 7 -2.067465 1 Li px + 14 10.866877 1 Li s 98 -6.324400 6 Li s + 102 -4.759852 6 Li s 33 4.200732 2 H s + 53 3.957463 4 H s 73 -3.006376 5 Li s + 131 -2.683914 7 Li s 6 -2.575891 1 Li s + 7 -2.175893 1 Li px 9 -2.155173 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.598889D-01 - MO Center= 1.2D-01, -6.3D-01, 4.6D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.603876D-01 + MO Center= 1.3D-01, -6.3D-01, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.064850 4 H s 127 2.883213 7 Li s - 131 -2.870353 7 Li s 69 -2.798865 5 Li s - 73 2.365421 5 Li s 33 -2.168905 2 H s - 52 1.643205 4 H s 87 1.378614 5 Li dyz - 142 -1.255923 7 Li dxy 32 -1.180739 2 H s + 53 3.084957 4 H s 131 -2.958895 7 Li s + 127 2.907600 7 Li s 69 -2.841561 5 Li s + 73 2.453681 5 Li s 33 -2.187631 2 H s + 52 1.698274 4 H s 87 1.395872 5 Li dyz + 142 -1.268193 7 Li dxy 32 -1.227196 2 H s - Vector 75 Occ=0.000000D+00 E= 2.748184D-01 - MO Center= 2.2D-01, -7.2D-01, 3.5D-01, r^2= 1.6D+01 + Vector 75 Occ=0.000000D+00 E= 2.746762D-01 + MO Center= 2.3D-01, -7.0D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.962589 6 Li s 14 -6.892319 1 Li s - 94 -5.718172 6 Li s 33 4.975379 2 H s - 53 4.761443 4 H s 32 4.318838 2 H s - 52 4.014282 4 H s 95 3.499151 6 Li px - 97 3.357601 6 Li pz 10 -2.862681 1 Li s + 102 10.423710 6 Li s 14 -7.540239 1 Li s + 94 -5.885346 6 Li s 33 4.984687 2 H s + 53 4.760787 4 H s 32 4.328680 2 H s + 52 4.011806 4 H s 95 3.623052 6 Li px + 97 3.474514 6 Li pz 10 -2.527315 1 Li s - Vector 76 Occ=0.000000D+00 E= 2.783423D-01 + Vector 76 Occ=0.000000D+00 E= 2.784297D-01 MO Center= -7.1D-01, -1.0D+00, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.018518 1 Li s 102 -5.459606 6 Li s - 73 -3.214686 5 Li s 131 -3.206614 7 Li s - 10 -2.999566 1 Li s 6 -1.787168 1 Li s - 7 -1.739752 1 Li px 9 -1.726340 1 Li pz - 98 1.586512 6 Li s 114 1.259864 6 Li dxz + 14 11.944784 1 Li s 102 -5.357434 6 Li s + 73 -3.225170 5 Li s 10 -3.208587 1 Li s + 131 -3.193478 7 Li s 6 -1.800000 1 Li s + 7 -1.742511 1 Li px 9 -1.728623 1 Li pz + 98 1.635113 6 Li s 114 1.271938 6 Li dxz - Vector 77 Occ=0.000000D+00 E= 3.038078D-01 - MO Center= 6.4D-02, -5.3D-01, 8.0D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.032040D-01 + MO Center= 3.9D-02, -5.3D-01, 6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.565315 6 Li s 14 11.715376 1 Li s - 10 -7.173725 1 Li s 98 4.901636 6 Li s - 94 4.566186 6 Li s 97 -4.425386 6 Li pz - 7 -4.093418 1 Li px 6 -3.955800 1 Li s - 9 -3.958733 1 Li pz 95 -3.513551 6 Li px + 102 -12.575638 6 Li s 14 11.709048 1 Li s + 10 -7.185612 1 Li s 98 4.938588 6 Li s + 94 4.474700 6 Li s 97 -4.387542 6 Li pz + 7 -4.091734 1 Li px 6 -3.952158 1 Li s + 9 -3.935848 1 Li pz 95 -3.461307 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.070220D-01 - MO Center= -9.2D-03, -3.2D-01, -2.8D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.063775D-01 + MO Center= -3.7D-03, -3.0D-01, -4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.413849 5 Li s 131 -6.413885 7 Li s - 52 5.220047 4 H s 32 -5.111065 2 H s - 95 -3.751301 6 Li px 53 3.611313 4 H s - 33 -3.277698 2 H s 97 2.809872 6 Li pz - 123 2.795531 7 Li s 65 -2.722013 5 Li s + 73 6.503750 5 Li s 131 -6.497222 7 Li s + 52 5.208330 4 H s 32 -5.052788 2 H s + 95 -3.727172 6 Li px 53 3.606537 4 H s + 33 -3.247459 2 H s 123 2.809794 7 Li s + 65 -2.776283 5 Li s 97 2.769390 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.218083D-01 - MO Center= -4.1D-01, 7.8D-01, -4.3D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.222823D-01 + MO Center= -4.5D-01, 7.2D-01, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.302598 6 Li s 14 -5.728729 1 Li s - 10 -5.181381 1 Li s 69 2.508115 5 Li s - 127 2.462257 7 Li s 65 2.075656 5 Li s - 123 2.011284 7 Li s 33 1.478202 2 H s - 8 -1.459008 1 Li py 53 1.367384 4 H s + 102 8.018496 6 Li s 14 -6.417383 1 Li s + 10 -5.316983 1 Li s 69 2.607710 5 Li s + 127 2.566868 7 Li s 65 2.151841 5 Li s + 123 2.096084 7 Li s 8 -1.569035 1 Li py + 33 1.532035 2 H s 53 1.424403 4 H s - Vector 80 Occ=0.000000D+00 E= 3.336012D-01 - MO Center= -3.6D-01, 1.4D-01, -3.8D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.339895D-01 + MO Center= -3.1D-01, 2.1D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.827768 1 Li s 102 -9.743083 6 Li s - 26 -2.084511 1 Li dxz 127 -2.083293 7 Li s - 123 -2.026833 7 Li s 69 -1.981198 5 Li s - 65 -1.902227 5 Li s 98 1.741292 6 Li s - 15 1.574219 1 Li px 95 -1.532634 6 Li px + 14 11.214285 1 Li s 102 -9.126085 6 Li s + 26 -1.977777 1 Li dxz 127 -1.987020 7 Li s + 123 -1.927879 7 Li s 69 -1.839607 5 Li s + 65 -1.750300 5 Li s 98 1.667855 6 Li s + 15 1.504723 1 Li px 95 -1.467892 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.370432D-01 - MO Center= -1.0D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.366497D-01 + MO Center= -1.0D-01, 3.1D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.702779 7 Li s 73 6.632761 5 Li s - 32 2.855606 2 H s 52 -2.791399 4 H s - 9 -2.151372 1 Li pz 7 2.113291 1 Li px - 97 -2.039395 6 Li pz 53 -2.028370 4 H s - 65 -2.010517 5 Li s 95 1.967239 6 Li px + 131 -6.639147 7 Li s 73 6.545916 5 Li s + 32 2.947838 2 H s 52 -2.851244 4 H s + 9 -2.207967 1 Li pz 7 2.139500 1 Li px + 97 -2.097269 6 Li pz 53 -2.078598 4 H s + 33 2.008024 2 H s 65 -1.982263 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.514955D-01 - MO Center= -3.9D-01, 7.0D-02, -3.1D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.524101D-01 + MO Center= -4.0D-01, 1.1D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.370418 1 Li s 73 -2.305953 5 Li s - 131 -1.963467 7 Li s 32 -1.759265 2 H s - 52 -1.645037 4 H s 6 -1.512462 1 Li s - 26 1.426853 1 Li dxz 33 -1.168864 2 H s - 53 -1.115342 4 H s 144 0.994685 7 Li dyy + 14 4.616522 1 Li s 73 -2.554074 5 Li s + 131 -2.019068 7 Li s 32 -1.819039 2 H s + 52 -1.686298 4 H s 6 -1.556340 1 Li s + 26 1.406950 1 Li dxz 33 -1.189956 2 H s + 53 -1.098940 4 H s 144 1.026381 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.528924D-01 - MO Center= -4.3D-01, 1.3D-01, -4.3D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.530481D-01 + MO Center= -4.1D-01, 1.4D-01, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.443432 7 Li s 73 6.282139 5 Li s - 65 -1.464451 5 Li s 123 1.449726 7 Li s - 17 1.278817 1 Li pz 15 -1.246330 1 Li px - 53 -1.232723 4 H s 33 1.191196 2 H s - 133 1.104139 7 Li py 75 -1.092396 5 Li py + 131 -6.551171 7 Li s 73 6.307649 5 Li s + 65 -1.485607 5 Li s 123 1.452007 7 Li s + 17 1.285825 1 Li pz 53 -1.270816 4 H s + 15 -1.245018 1 Li px 33 1.195284 2 H s + 133 1.115156 7 Li py 75 -1.094690 5 Li py - Vector 84 Occ=0.000000D+00 E= 3.682334D-01 - MO Center= -8.2D-01, -8.3D-01, -8.2D-01, r^2= 9.6D+00 + Vector 84 Occ=0.000000D+00 E= 3.690369D-01 + MO Center= -8.2D-01, -8.4D-01, -8.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.222413 5 Li s 127 -2.185952 7 Li s - 73 -2.164792 5 Li s 131 2.145830 7 Li s - 13 1.291525 1 Li pz 11 -1.285074 1 Li px - 123 -1.286041 7 Li s 65 1.268358 5 Li s - 28 1.198928 1 Li dyz 25 -1.176919 1 Li dxy + 69 2.247335 5 Li s 73 -2.201696 5 Li s + 127 -2.209393 7 Li s 131 2.178603 7 Li s + 123 -1.320977 7 Li s 11 -1.311233 1 Li px + 13 1.317451 1 Li pz 65 1.301362 5 Li s + 28 1.159634 1 Li dyz 25 -1.138343 1 Li dxy - Vector 85 Occ=0.000000D+00 E= 3.715221D-01 - MO Center= 4.6D-02, 9.4D-01, 5.9D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.711667D-01 + MO Center= 3.0D-02, 1.2D+00, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.097353 6 Li s 69 -2.489417 5 Li s - 127 -2.478975 7 Li s 131 -1.941656 7 Li s - 73 -1.930635 5 Li s 10 1.915294 1 Li s - 43 1.814755 3 H s 65 -1.820604 5 Li s - 123 -1.811921 7 Li s 94 1.464112 6 Li s + 102 2.949237 6 Li s 69 -2.611812 5 Li s + 127 -2.598851 7 Li s 131 -2.330952 7 Li s + 73 -2.310731 5 Li s 10 2.069465 1 Li s + 43 1.923172 3 H s 65 -1.871928 5 Li s + 123 -1.861697 7 Li s 14 1.579821 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.778835D-01 - MO Center= -2.8D-01, 3.7D-01, -3.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.777785D-01 + MO Center= -2.5D-01, 1.6D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.793019 1 Li s 10 2.683431 1 Li s - 131 -2.342841 7 Li s 73 -2.292680 5 Li s - 98 -1.968628 6 Li s 94 -1.738985 6 Li s - 6 1.444908 1 Li s 127 -1.276017 7 Li s - 69 -1.252134 5 Li s 33 1.143905 2 H s + 14 5.248864 1 Li s 10 2.402290 1 Li s + 131 -2.406118 7 Li s 73 -2.362093 5 Li s + 98 -2.046297 6 Li s 94 -1.952347 6 Li s + 6 1.339887 1 Li s 27 -1.036650 1 Li dyy + 32 0.993249 2 H s 127 -0.995813 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.869742D-01 - MO Center= -3.4D-01, -1.5D+00, -3.5D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.867832D-01 + MO Center= -3.5D-01, -1.6D+00, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.028331 1 Li s 73 -6.798987 5 Li s - 131 -6.826903 7 Li s 10 -5.824182 1 Li s - 6 -3.095168 1 Li s 94 -2.621673 6 Li s - 127 2.327848 7 Li s 69 2.300484 5 Li s - 16 1.884148 1 Li py 117 1.821700 6 Li dzz + 14 15.020627 1 Li s 73 -6.717857 5 Li s + 131 -6.746899 7 Li s 10 -6.039996 1 Li s + 6 -3.151129 1 Li s 94 -2.568317 6 Li s + 127 2.462149 7 Li s 69 2.432134 5 Li s + 16 1.856656 1 Li py 117 1.809727 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.939623D-01 - MO Center= -1.6D-01, -7.3D-02, -1.7D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.943628D-01 + MO Center= -1.5D-01, -7.3D-02, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -2.515825 6 Li pz 95 2.502041 6 Li px - 32 2.333556 2 H s 52 -2.330672 4 H s - 33 2.251524 2 H s 53 -2.201072 4 H s - 66 -1.746204 5 Li px 126 1.749541 7 Li pz - 9 1.603643 1 Li pz 112 -1.602499 6 Li dxx + 97 -2.570223 6 Li pz 95 2.556540 6 Li px + 32 2.357308 2 H s 52 -2.352223 4 H s + 33 2.250111 2 H s 53 -2.197676 4 H s + 66 -1.768075 5 Li px 126 1.767498 7 Li pz + 9 1.637824 1 Li pz 112 -1.610789 6 Li dxx - Vector 89 Occ=0.000000D+00 E= 4.012243D-01 - MO Center= -2.8D-01, -9.5D-01, -2.6D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.015015D-01 + MO Center= -2.8D-01, -9.3D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.216468 1 Li s 102 -4.746406 6 Li s - 10 -2.494746 1 Li s 98 2.424467 6 Li s - 94 1.653087 6 Li s 32 -1.577128 2 H s - 52 -1.560018 4 H s 8 -1.514883 1 Li py - 6 -1.380909 1 Li s 11 -1.212787 1 Li px + 14 5.275561 1 Li s 102 -5.002105 6 Li s + 98 2.488319 6 Li s 10 -2.455395 1 Li s + 94 1.631809 6 Li s 8 -1.563740 1 Li py + 32 -1.561233 2 H s 52 -1.535349 4 H s + 6 -1.293760 1 Li s 15 1.238371 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.098914D-01 + Vector 90 Occ=0.000000D+00 E= 4.101607D-01 MO Center= 6.1D-01, -1.1D+00, 5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.885515 5 Li s 131 -1.863164 7 Li s - 33 -1.408850 2 H s 53 1.371340 4 H s - 97 -1.063124 6 Li pz 95 1.050692 6 Li px - 101 0.907367 6 Li pz 99 -0.892246 6 Li px - 52 -0.784967 4 H s 32 0.776788 2 H s + 73 1.948943 5 Li s 131 -1.921761 7 Li s + 33 -1.535154 2 H s 53 1.494517 4 H s + 97 -1.006835 6 Li pz 95 0.994457 6 Li px + 101 0.913787 6 Li pz 99 -0.897743 6 Li px + 127 0.772609 7 Li s 69 -0.760590 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.235285D-01 - MO Center= -4.5D-01, -6.0D-01, -4.6D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.239848D-01 + MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.186678 1 Li dxz 24 -1.839290 1 Li dxx - 29 -1.841718 1 Li dzz 8 -1.752611 1 Li py - 67 -1.734081 5 Li py 6 1.679110 1 Li s - 125 -1.671366 7 Li py 83 1.655573 5 Li dxx - 146 1.630217 7 Li dzz 27 -1.610426 1 Li dyy + 26 2.138251 1 Li dxz 24 -1.901960 1 Li dxx + 29 -1.898481 1 Li dzz 67 -1.776305 5 Li py + 8 -1.748488 1 Li py 125 -1.701963 7 Li py + 83 1.661878 5 Li dxx 6 1.635418 1 Li s + 27 -1.643312 1 Li dyy 146 1.625687 7 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.324244D-01 - MO Center= 4.2D-01, -1.4D+00, 5.4D-01, r^2= 8.4D+00 + Vector 92 Occ=0.000000D+00 E= 4.325460D-01 + MO Center= 3.8D-01, -1.3D+00, 5.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.480348 4 H s 32 3.223145 2 H s - 14 -2.908726 1 Li s 97 1.812709 6 Li pz - 95 1.667283 6 Li px 125 1.628181 7 Li py - 131 1.628019 7 Li s 33 1.521823 2 H s - 6 1.512892 1 Li s 117 -1.512161 6 Li dzz + 52 3.532843 4 H s 32 3.181191 2 H s + 14 -2.870284 1 Li s 97 1.780478 6 Li pz + 125 1.705964 7 Li py 131 1.609429 7 Li s + 33 1.599487 2 H s 95 1.605174 6 Li px + 6 1.583425 1 Li s 117 -1.453902 6 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.342000D-01 - MO Center= -3.0D-01, -2.9D-01, -3.7D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.339828D-01 + MO Center= -2.8D-01, -3.1D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 4.261755 1 Li px 9 -4.155985 1 Li pz - 28 -2.590614 1 Li dyz 25 2.516932 1 Li dxy - 53 2.469355 4 H s 67 2.408558 5 Li py - 66 2.227155 5 Li px 83 -2.197246 5 Li dxx - 126 -2.190877 7 Li pz 33 -2.161798 2 H s + 7 4.267703 1 Li px 9 -4.179104 1 Li pz + 28 -2.607624 1 Li dyz 25 2.534541 1 Li dxy + 53 2.497140 4 H s 67 2.449965 5 Li py + 66 2.254082 5 Li px 83 -2.211685 5 Li dxx + 126 -2.176449 7 Li pz 33 -2.110878 2 H s - Vector 94 Occ=0.000000D+00 E= 4.454442D-01 - MO Center= -1.9D-01, -1.2D+00, -1.5D-01, r^2= 8.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.468073D-01 + MO Center= -1.8D-01, -1.2D+00, -1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.037690 1 Li s 97 2.919004 6 Li pz - 95 2.885059 6 Li px 9 2.758061 1 Li pz - 26 2.769745 1 Li dxz 7 2.597305 1 Li px - 6 2.378120 1 Li s 114 -2.386629 6 Li dxz - 94 -2.264113 6 Li s 112 -1.809876 6 Li dxx + 14 2.920757 1 Li s 97 2.918150 6 Li pz + 95 2.886056 6 Li px 26 2.783660 1 Li dxz + 9 2.737464 1 Li pz 7 2.598406 1 Li px + 6 2.516373 1 Li s 94 -2.409231 6 Li s + 114 -2.384094 6 Li dxz 112 -1.764151 6 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.668113D-01 - MO Center= 1.5D-02, -8.6D-01, 1.3D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.670161D-01 + MO Center= 1.2D-02, -8.5D-01, 8.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.327355 4 H s 32 5.255863 2 H s - 67 -1.659537 5 Li py 125 1.634486 7 Li py - 87 -1.528600 5 Li dyz 142 1.506418 7 Li dxy - 68 1.466178 5 Li pz 124 -1.462045 7 Li px - 33 -1.395392 2 H s 53 1.289078 4 H s + 52 -5.370723 4 H s 32 5.296250 2 H s + 67 -1.715345 5 Li py 125 1.690230 7 Li py + 87 -1.559760 5 Li dyz 142 1.536832 7 Li dxy + 68 1.509090 5 Li pz 124 -1.504458 7 Li px + 33 -1.356023 2 H s 86 1.271596 5 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.896909D-01 - MO Center= -2.6D-01, 3.4D-01, -2.7D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.892608D-01 + MO Center= -2.2D-01, 4.6D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.873811 1 Li px 9 2.851220 1 Li pz - 24 2.585417 1 Li dxx 29 2.564422 1 Li dzz - 52 -2.296198 4 H s 95 2.221771 6 Li px - 42 2.206718 3 H s 32 -2.187682 2 H s - 97 2.148637 6 Li pz 114 -2.049638 6 Li dxz + 7 2.811925 1 Li px 9 2.790948 1 Li pz + 24 2.487775 1 Li dxx 29 2.466032 1 Li dzz + 42 2.344771 3 H s 95 2.244653 6 Li px + 97 2.172497 6 Li pz 52 -2.109255 4 H s + 149 -2.106116 8 H s 43 -2.013148 3 H s - Vector 97 Occ=0.000000D+00 E= 5.158067D-01 - MO Center= 2.3D-01, 1.8D-02, 2.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.145157D-01 + MO Center= 2.1D-01, -7.1D-02, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.154156 6 Li s 14 -5.948229 1 Li s - 32 -4.252767 2 H s 52 -4.207198 4 H s - 98 -3.173359 6 Li s 33 2.867383 2 H s - 53 2.880931 4 H s 10 2.444039 1 Li s - 149 2.165160 8 H s 42 -2.068735 3 H s + 102 7.303420 6 Li s 14 -6.163109 1 Li s + 32 -4.397133 2 H s 52 -4.353461 4 H s + 98 -3.149948 6 Li s 33 2.876528 2 H s + 53 2.889141 4 H s 10 2.393032 1 Li s + 149 2.085800 8 H s 8 2.011376 1 Li py + + Vector 98 Occ=0.000000D+00 E= 5.375893D-01 + MO Center= 6.2D-02, 3.5D-01, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.208546 6 Li s 14 9.789767 1 Li s + 98 -3.713003 6 Li s 95 -3.565931 6 Li px + 97 -3.407713 6 Li pz 43 -2.881515 3 H s + 10 2.831387 1 Li s 9 -2.785434 1 Li pz + 112 2.797220 6 Li dxx 117 2.741457 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.376689D-01 + MO Center= 4.8D-02, 4.0D-01, -2.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.724683 1 Li px 102 2.230934 6 Li s + 53 -2.189731 4 H s 14 -2.154186 1 Li s + 9 -1.758172 1 Li pz 25 1.481264 1 Li dxy + 33 1.449448 2 H s 28 -1.427413 1 Li dyz + 52 1.419937 4 H s 126 -1.229969 7 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.704740D-01 + MO Center= -3.8D-02, 1.0D-01, -4.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.214173 6 Li s 14 -4.499126 1 Li s + 6 -3.444721 1 Li s 53 -2.927345 4 H s + 33 -2.902312 2 H s 10 -2.464685 1 Li s + 94 -2.394425 6 Li s 131 1.674026 7 Li s + 24 1.662072 1 Li dxx 29 1.642755 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 5.804935D-01 + MO Center= -1.9D-01, 2.7D-02, -2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.354369 5 Li s 73 2.313312 5 Li s + 131 -2.295345 7 Li s 123 -2.268790 7 Li s + 52 -2.090832 4 H s 32 1.964020 2 H s + 97 -1.537752 6 Li pz 95 1.399825 6 Li px + 53 1.301868 4 H s 33 -1.213280 2 H s + + Vector 102 Occ=0.000000D+00 E= 6.479972D-01 + MO Center= -1.1D-01, 4.4D-01, -9.5D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.719387 1 Li s 131 -3.007145 7 Li s + 94 2.979812 6 Li s 73 -2.939263 5 Li s + 8 -2.895867 1 Li py 27 -2.332246 1 Li dyy + 29 -2.343629 1 Li dzz 24 -2.309234 1 Li dxx + 68 2.096619 5 Li pz 124 2.079117 7 Li px + + Vector 103 Occ=0.000000D+00 E= 7.472019D-01 + MO Center= 6.1D-01, -7.2D-01, -2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.869252 4 H s 65 -1.910973 5 Li s + 32 -1.676867 2 H s 33 1.444197 2 H s + 7 1.415095 1 Li px 53 -1.277176 4 H s + 9 -1.181091 1 Li pz 123 1.178560 7 Li s + 87 0.999410 5 Li dyz 68 -0.947183 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.509108D-01 + MO Center= -2.3D-01, -4.0D-01, 6.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.697234 2 H s 94 2.601283 6 Li s + 10 2.482917 1 Li s 14 2.047261 1 Li s + 98 -1.764450 6 Li s 123 1.712990 7 Li s + 52 -1.360163 4 H s 102 -1.021820 6 Li s + 9 -0.959095 1 Li pz 142 -0.915253 7 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.630649D-01 + MO Center= -1.6D-01, -1.1D+00, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.349034 2 H s 52 -3.311962 4 H s + 9 -1.888473 1 Li pz 7 1.857072 1 Li px + 24 1.332095 1 Li dxx 29 -1.323055 1 Li dzz + 25 0.897755 1 Li dxy 28 -0.885068 1 Li dyz + 39 -0.864367 2 H pz 57 0.857285 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.041775D-01 + MO Center= 1.8D-01, 1.0D+00, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.633234 1 Li s 94 1.971845 6 Li s + 7 -1.277423 1 Li px 102 -1.276967 6 Li s + 9 -1.222315 1 Li pz 6 -1.025094 1 Li s + 26 -0.815607 1 Li dxz 95 -0.771090 6 Li px + 97 -0.771955 6 Li pz 131 -0.676128 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.186697D-01 + MO Center= 2.5D-01, 2.3D+00, 2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.873591 4 H s 32 -1.150847 2 H s + 49 0.870720 3 H pz 156 -0.851635 8 H pz + 47 -0.704235 3 H px 154 0.667327 8 H px + 65 -0.566454 5 Li s 95 -0.505527 6 Li px + 97 0.499754 6 Li pz 67 0.420099 5 Li py + + Vector 108 Occ=0.000000D+00 E= 8.196101D-01 + MO Center= 1.4D-01, 1.1D+00, 1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.117658 2 H s 98 1.680008 6 Li s + 102 -1.426958 6 Li s 10 -1.389281 1 Li s + 52 1.342039 4 H s 123 -1.195833 7 Li s + 33 -1.103265 2 H s 65 -0.987147 5 Li s + 53 -0.978643 4 H s 131 0.723394 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.563911D-01 + MO Center= 2.5D-01, -7.2D-01, 2.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.083676 5 Li s 65 1.041792 5 Li s + 127 -1.036912 7 Li s 123 -0.974315 7 Li s + 131 0.908863 7 Li s 112 0.817778 6 Li dxx + 95 -0.795196 6 Li px 73 -0.770545 5 Li s + 117 -0.724320 6 Li dzz 83 -0.717267 5 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.634095D-01 + MO Center= 9.5D-02, 1.3D+00, 1.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.892863 4 H s 102 1.802447 6 Li s + 32 1.756895 2 H s 94 -1.569665 6 Li s + 97 1.421542 6 Li pz 95 1.281843 6 Li px + 123 -1.126359 7 Li s 14 -0.949536 1 Li s + 48 0.930857 3 H py 155 -0.932960 8 H py + + Vector 111 Occ=0.000000D+00 E= 9.425635D-01 + MO Center= 1.6D-01, -6.1D-01, 1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.923312 6 Li s 53 1.678643 4 H s + 33 1.627415 2 H s 52 -1.473231 4 H s + 69 -1.341151 5 Li s 115 -1.346819 6 Li dyy + 32 -1.327325 2 H s 127 -1.304738 7 Li s + 102 1.282960 6 Li s 123 -0.981312 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.084041D+00 + MO Center= -2.1D-01, 2.7D-01, -7.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.763552 5 Li dxy 81 0.670402 5 Li dyz + 139 -0.641825 7 Li dyz 77 -0.604134 5 Li dxx + 136 -0.599478 7 Li dxy 140 0.523866 7 Li dzz + 53 -0.457539 4 H s 33 0.443270 2 H s + 84 -0.402510 5 Li dxy 80 0.377761 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.092874D+00 + MO Center= -6.7D-01, 2.9D-01, -2.2D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.878360 1 Li s 139 -0.972982 7 Li dyz + 78 -0.895534 5 Li dxy 10 0.863283 1 Li s + 131 -0.678101 7 Li s 73 -0.670594 5 Li s + 136 -0.614110 7 Li dxy 145 0.529993 7 Li dyz + 69 -0.524308 5 Li s 127 -0.519146 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.100779D+00 + MO Center= 1.2D+00, 2.6D-01, -2.1D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -1.190639 5 Li dxz 53 1.125713 4 H s + 98 -1.023526 6 Li s 52 0.888386 4 H s + 65 -0.886827 5 Li s 78 -0.811464 5 Li dxy + 80 0.783795 5 Li dyy 97 0.735808 6 Li pz + 85 0.649038 5 Li dxz 131 -0.532958 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.102157D+00 + MO Center= -2.1D+00, 2.3D-01, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -1.190330 7 Li dxz 33 1.120039 2 H s + 98 -1.104611 6 Li s 32 0.898400 2 H s + 123 -0.884197 7 Li s 139 -0.800399 7 Li dyz + 138 0.784638 7 Li dyy 95 0.728925 6 Li px + 143 0.655103 7 Li dxz 73 -0.570760 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.133554D+00 + MO Center= -3.5D-01, 1.7D-01, -4.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.269246 7 Li s 135 -0.917262 7 Li dxx + 82 0.879919 5 Li dzz 52 -0.846541 4 H s + 144 -0.770026 7 Li dyy 65 -0.765306 5 Li s + 86 0.694135 5 Li dyy 97 -0.683933 6 Li pz + 32 0.628352 2 H s 146 -0.574799 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.135317D+00 + MO Center= -1.6D-01, -1.0D+00, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.453762 1 Li s 65 -2.616344 5 Li s + 10 2.397019 1 Li s 123 -2.351086 7 Li s + 98 -1.585404 6 Li s 69 -1.420811 5 Li s + 127 -1.298891 7 Li s 94 -1.143288 6 Li s + 27 -1.089387 1 Li dyy 20 1.041791 1 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.138730D+00 + MO Center= -4.4D-01, -2.8D-01, -3.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.321319 1 Li s 10 3.318272 1 Li s + 102 -1.892709 6 Li s 27 -1.342891 1 Li dyy + 98 -0.977941 6 Li s 127 -0.903955 7 Li s + 14 0.858943 1 Li s 69 -0.849334 5 Li s + 24 -0.817995 1 Li dxx 23 -0.793111 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.144689D+00 + MO Center= -4.9D-01, 8.0D-03, -5.9D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.650780 7 Li s 65 2.442498 5 Li s + 73 -1.135205 5 Li s 9 1.122027 1 Li pz + 131 1.097799 7 Li s 7 -1.087433 1 Li px + 127 -0.951719 7 Li s 84 0.934971 5 Li dxy + 69 0.916584 5 Li s 145 -0.909421 7 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.154289D+00 + MO Center= -5.4D-01, -1.3D-01, -5.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.985324 1 Li s 98 1.485215 6 Li s + 102 -1.417499 6 Li s 33 -1.233255 2 H s + 53 -1.204793 4 H s 94 -1.069163 6 Li s + 65 -0.990410 5 Li s 73 0.993486 5 Li s + 131 0.946816 7 Li s 32 -0.896569 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.165150D+00 + MO Center= 9.3D-01, -8.0D-01, -4.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.056485 6 Li s 53 -2.399772 4 H s + 52 -2.100659 4 H s 65 2.036720 5 Li s + 131 1.629603 7 Li s 112 -1.574272 6 Li dxx + 115 -1.338057 6 Li dyy 98 1.184625 6 Li s + 111 -1.130934 6 Li dzz 81 1.050594 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.166293D+00 + MO Center= -4.2D-01, -8.2D-01, 9.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.845504 6 Li s 33 -2.317209 2 H s + 123 2.095303 7 Li s 32 -2.077339 2 H s + 73 1.581674 5 Li s 117 -1.539613 6 Li dzz + 115 -1.292058 6 Li dyy 106 -1.112105 6 Li dxx + 98 1.070986 6 Li s 14 -1.041535 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.180768D+00 + MO Center= -1.3D-01, -1.2D+00, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.429877 6 Li s 10 -1.158270 1 Li s + 94 1.110994 6 Li s 19 0.975984 1 Li dxy + 22 0.970696 1 Li dyz 113 -0.918052 6 Li dxy + 116 -0.910609 6 Li dyz 110 0.881302 6 Li dyz + 107 0.875879 6 Li dxy 28 -0.794523 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.214607D+00 + MO Center= 2.3D-01, -1.3D+00, 2.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.036525 5 Li s 33 -1.562699 2 H s + 94 -1.474509 6 Li s 110 1.066536 6 Li dyz + 107 -0.991728 6 Li dxy 127 0.989648 7 Li s + 131 -0.980699 7 Li s 86 -0.836870 5 Li dyy + 53 0.812407 4 H s 73 0.781811 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.214909D+00 + MO Center= -2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.253375 6 Li s 123 -1.936389 7 Li s + 6 -1.829478 1 Li s 53 1.568466 4 H s + 65 -1.401100 5 Li s 69 -1.285614 5 Li s + 27 1.161627 1 Li dyy 102 -1.149775 6 Li s + 95 -1.078275 6 Li px 114 1.016644 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.218500D+00 + MO Center= -5.6D-01, -1.1D+00, -4.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.551828 7 Li s 65 -2.025502 5 Li s + 33 -1.288940 2 H s 32 1.125113 2 H s + 53 0.979990 4 H s 28 -0.903426 1 Li dyz + 131 -0.886762 7 Li s 141 -0.881401 7 Li dxx + 22 0.862558 1 Li dyz 52 -0.849910 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.224330D+00 + MO Center= 1.5D-01, -1.3D+00, 1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.191088 1 Li s 94 -2.126619 6 Li s + 14 -1.751184 1 Li s 102 1.458240 6 Li s + 52 -1.336203 4 H s 98 -1.331240 6 Li s + 32 -1.279191 2 H s 10 -1.029746 1 Li s + 115 0.958038 6 Li dyy 117 0.926886 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.249020D+00 + MO Center= -4.5D-01, -1.3D+00, -4.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.314855 1 Li s 94 -5.183858 6 Li s + 10 2.601350 1 Li s 20 -1.538625 1 Li dxz + 115 1.545441 6 Li dyy 26 1.486668 1 Li dxz + 98 -1.226087 6 Li s 7 1.200336 1 Li px + 9 1.192361 1 Li pz 123 1.144422 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.291947D+00 + MO Center= -7.7D-01, -1.1D+00, -7.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.502019 5 Li s 123 -2.357583 7 Li s + 28 1.405926 1 Li dyz 25 -1.383552 1 Li dxy + 9 1.214317 1 Li pz 7 -1.176817 1 Li px + 22 -1.106129 1 Li dyz 19 1.079597 1 Li dxy + 131 0.705110 7 Li s 73 -0.695981 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.311545D+00 + MO Center= 2.5D-01, 2.5D+00, 2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.597518 8 H s 41 5.560039 3 H s + 47 2.652903 3 H px 154 2.646011 8 H px + 49 2.628535 3 H pz 156 2.623552 8 H pz + 14 2.308109 1 Li s 102 -2.027985 6 Li s + 42 1.443557 3 H s 98 -1.436816 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.421084D+00 + MO Center= 2.3D-01, -8.5D-01, 2.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.371863 5 Li s 123 4.387576 7 Li s + 146 -1.770290 7 Li dzz 83 -1.753637 5 Li dxx + 98 -1.730106 6 Li s 88 -1.615308 5 Li dzz + 141 -1.623163 7 Li dxx 86 -1.553017 5 Li dyy + 144 -1.554449 7 Li dyy 138 -0.997317 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.458287D+00 + MO Center= -3.9D-01, -2.1D-01, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.311756 5 Li s 123 12.852577 7 Li s + 6 9.207762 1 Li s 94 5.943019 6 Li s + 88 -4.569883 5 Li dzz 86 -4.507473 5 Li dyy + 83 -4.417023 5 Li dxx 141 -4.412480 7 Li dxx + 144 -4.353027 7 Li dyy 146 -4.266575 7 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.475241D+00 + MO Center= -3.8D-01, 6.5D-02, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.099818 7 Li s 65 14.821621 5 Li s + 141 5.145548 7 Li dxx 144 5.145510 7 Li dyy + 146 5.143089 7 Li dzz 83 -5.043416 5 Li dxx + 86 -5.048558 5 Li dyy 88 -5.046971 5 Li dzz + 119 2.654404 7 Li s 138 2.635043 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.513625D+00 + MO Center= 2.7D-01, -8.9D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.097583 7 Li s 65 5.825534 5 Li s + 141 2.055210 7 Li dxx 88 -1.958503 5 Li dzz + 144 1.944931 7 Li dyy 146 1.876217 7 Li dzz + 86 -1.849268 5 Li dyy 83 -1.779159 5 Li dxx + 140 1.157385 7 Li dzz 77 -1.110209 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.549049D+00 + MO Center= 5.9D-02, -1.1D+00, 4.9D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.426837 6 Li s 6 12.811453 1 Li s + 65 -8.175172 5 Li s 123 -8.173097 7 Li s + 112 -5.809072 6 Li dxx 117 -5.816192 6 Li dzz + 115 -5.488030 6 Li dyy 27 -4.787900 1 Li dyy + 24 -4.576093 1 Li dxx 29 -4.592099 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.601316D+00 + MO Center= -7.5D-02, -1.4D+00, -8.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.455210 1 Li s 94 -14.123384 6 Li s + 24 -6.390295 1 Li dxx 29 -6.382638 1 Li dzz + 112 5.898160 6 Li dxx 117 5.883709 6 Li dzz + 27 -5.729986 1 Li dyy 14 5.172706 1 Li s + 115 4.966150 6 Li dyy 102 -4.020971 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.274093D+00 + MO Center= 3.3D-01, 2.7D+00, 3.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.601781 1 Li s 131 -2.023327 7 Li s + 73 -1.993097 5 Li s 148 1.930405 8 H s + 149 -1.270258 8 H s 147 -1.234713 8 H s + 42 -1.163095 3 H s 41 1.103056 3 H s + 40 -1.009441 3 H s 43 0.808924 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.342792D+00 + MO Center= 2.2D-01, 2.7D+00, 2.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.555330 6 Li s 14 -3.816100 1 Li s + 41 3.702101 3 H s 148 -3.370931 8 H s + 42 -2.249211 3 H s 149 1.948984 8 H s + 43 1.844458 3 H s 150 -1.614700 8 H s + 40 -1.223585 3 H s 147 0.996565 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.408288D+00 + MO Center= -1.7D-01, -1.1D+00, 5.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.852213 2 H s 52 2.554994 4 H s + 31 -2.411938 2 H s 33 -1.919851 2 H s + 98 1.744116 6 Li s 51 -1.620322 4 H s + 53 -1.451103 4 H s 30 1.374083 2 H s + 10 -1.086389 1 Li s 50 0.925495 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.411502D+00 + MO Center= 6.2D-01, -1.2D+00, -1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.956555 4 H s 32 -2.703443 2 H s + 51 -2.437494 4 H s 31 1.648014 2 H s + 53 -1.520529 4 H s 50 1.377058 4 H s + 30 -0.929712 2 H s 97 0.927819 6 Li pz + 33 0.871168 2 H s 95 -0.714086 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.168388D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.604800 8 H s 41 0.597198 3 H s + 14 0.534667 1 Li s 44 0.529210 3 H px + 151 -0.528693 8 H px 46 0.524489 3 H pz + 153 -0.524639 8 H pz 42 -0.446603 3 H s + 47 -0.410119 3 H px 73 -0.411265 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.583928D+00 + MO Center= 3.1D-01, 2.6D+00, 3.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.931332 5 Li s 123 -0.898384 7 Li s + 153 0.632899 8 H pz 151 -0.626311 8 H px + 46 0.567124 3 H pz 44 -0.561700 3 H px + 156 -0.322235 8 H pz 154 0.319631 8 H px + 88 -0.315986 5 Li dzz 49 -0.298810 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.617840D+00 + MO Center= 3.3D-01, 2.4D+00, 3.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.342005 7 Li s 65 1.293313 5 Li s + 152 0.909459 8 H py 14 -0.813040 1 Li s + 45 0.733702 3 H py 141 -0.586926 7 Li dxx + 88 -0.574872 5 Li dzz 146 -0.558306 7 Li dzz + 83 -0.536721 5 Li dxx 144 -0.509579 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.744441D+00 + MO Center= 2.0D-01, -1.0D+00, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.066944 2 H s 52 -1.056863 4 H s + 35 -0.766239 2 H py 55 0.762435 4 H py + 38 0.530884 2 H py 58 -0.526317 4 H py + 56 0.397865 4 H pz 34 -0.394458 2 H px + 131 0.352354 7 Li s 124 -0.341633 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.766933D+00 + MO Center= 1.8D-01, -7.2D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.250114 6 Li s 32 -0.833298 2 H s + 52 -0.834172 4 H s 10 0.727860 1 Li s + 35 0.703392 2 H py 55 0.705462 4 H py + 102 -0.607676 6 Li s 14 0.565961 1 Li s + 38 -0.492061 2 H py 58 -0.491894 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.785969D+00 + MO Center= 2.5D-01, 2.6D+00, 2.7D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.661212 3 H pz 44 0.656403 3 H px + 153 0.609721 8 H pz 151 -0.605366 8 H px + 49 0.486051 3 H pz 47 -0.482358 3 H px + 156 -0.451809 8 H pz 154 0.449227 8 H px + 32 -0.329630 2 H s 52 0.313899 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.808377D+00 + MO Center= 2.4D-01, 2.4D+00, 2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.928245 3 H py 102 -0.890829 6 Li s + 152 -0.825847 8 H py 14 0.735039 1 Li s + 48 -0.707020 3 H py 65 0.647533 5 Li s + 123 0.639242 7 Li s 155 0.632113 8 H py + 95 -0.475593 6 Li px 97 -0.469813 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.818346D+00 + MO Center= 1.6D-01, -1.1D+00, 2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.942614 2 H s 36 0.901157 2 H pz + 52 -0.892731 4 H s 54 -0.864829 4 H px + 39 -0.678529 2 H pz 57 0.649741 4 H px + 9 -0.646031 1 Li pz 7 0.613785 1 Li px + 24 0.342581 1 Li dxx 69 0.331930 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.836808D+00 + MO Center= 2.1D-01, -1.1D+00, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.515809 1 Li s 14 -1.386735 1 Li s + 52 -1.015173 4 H s 32 -0.962882 2 H s + 123 0.874273 7 Li s 65 0.862714 5 Li s + 54 -0.818109 4 H px 102 0.794046 6 Li s + 36 -0.765924 2 H pz 57 0.650041 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.983692D+00 + MO Center= 2.5D-01, -1.1D+00, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.127153 5 Li s 123 -1.025732 7 Li s + 56 -0.845980 4 H pz 59 0.821283 4 H pz + 34 0.787260 2 H px 37 -0.760928 2 H px + 55 0.447798 4 H py 35 -0.427946 2 H py + 58 -0.420641 4 H py 38 0.402400 2 H py + + Vector 151 Occ=0.000000D+00 E= 4.024620D+00 + MO Center= 9.0D-02, -1.1D+00, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.851919 6 Li s 123 -0.938821 7 Li s + 65 -0.904036 5 Li s 34 0.853911 2 H px + 37 -0.844171 2 H px 56 0.794594 4 H pz + 59 -0.785172 4 H pz 6 0.591249 1 Li s + 115 -0.511440 6 Li dyy 102 -0.462458 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.304365D+00 + MO Center= -4.7D-01, -2.8D-01, -1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.769559 7 Li s 65 2.454598 5 Li s + 94 2.033041 6 Li s 6 -1.766725 1 Li s + 118 -1.008166 7 Li s 60 -0.894508 5 Li s + 119 0.816485 7 Li s 61 0.725375 5 Li s + 141 -0.689569 7 Li dxx 144 -0.687626 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.318422D+00 + MO Center= -2.9D-01, 2.2D-01, -5.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.348160 5 Li s 123 -3.094158 7 Li s + 60 -1.179174 5 Li s 118 1.088178 7 Li s + 61 0.934397 5 Li s 131 -0.914441 7 Li s + 73 0.901647 5 Li s 88 -0.874868 5 Li dzz + 86 -0.867606 5 Li dyy 83 -0.859582 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.368181D+00 + MO Center= -7.0D-01, -9.9D-01, -7.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.649799 1 Li s 123 1.493403 7 Li s + 65 1.484431 5 Li s 1 -1.315946 1 Li s + 14 1.146953 1 Li s 2 1.073877 1 Li s + 10 -1.028478 1 Li s 27 -0.908244 1 Li dyy + 24 -0.874799 1 Li dxx 29 -0.874423 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.400867D+00 + MO Center= 6.1D-01, -1.4D+00, 6.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.712893 6 Li s 6 2.093995 1 Li s + 89 -1.468177 6 Li s 90 1.244273 6 Li s + 106 -0.919362 6 Li dxx 111 -0.918264 6 Li dzz + 115 -0.907419 6 Li dyy 112 -0.848613 6 Li dxx + 117 -0.844695 6 Li dzz 109 -0.818968 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.946612D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.522832 1 Li s 102 -1.525455 6 Li s + 148 -1.462043 8 H s 41 1.425939 3 H s + 47 0.921295 3 H px 154 0.917904 8 H px + 49 0.913158 3 H pz 156 0.910105 8 H pz + 42 0.814503 3 H s 44 -0.802697 3 H px alpha - beta orbital overlaps @@ -77053,98 +120596,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.709 0.913 0.752 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.707 0.913 0.749 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.922 0.868 0.748 0.964 0.938 0.915 0.522 0.714 0.742 0.699 + overlap 0.922 0.869 0.745 0.964 0.938 0.916 0.509 0.711 0.748 0.703 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.660 0.634 0.930 0.773 0.600 0.795 0.526 0.743 0.845 0.946 + beta 20 24 22 23 26 27 26 28 30 29 + overlap 0.651 0.640 0.934 0.742 0.525 0.796 0.521 0.736 0.834 0.956 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 36 35 38 40 37 39 - overlap 0.932 0.955 0.915 0.938 0.915 0.807 0.811 0.841 0.939 0.933 + overlap 0.936 0.950 0.909 0.939 0.887 0.747 0.695 0.830 0.771 0.927 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 46 45 47 48 49 51 - overlap 0.951 0.896 0.811 0.943 0.670 0.680 0.733 0.686 0.852 0.975 + overlap 0.955 0.902 0.817 0.945 0.671 0.667 0.730 0.669 0.840 0.964 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 54 55 58 57 56 59 60 - overlap 0.654 0.876 0.730 0.877 0.783 0.965 0.945 0.877 0.921 0.942 + beta 52 50 53 54 55 58 56 57 59 60 + overlap 0.697 0.882 0.769 0.873 0.764 0.978 0.683 0.758 0.922 0.942 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 63 63 64 66 65 67 68 69 70 - overlap 0.975 0.688 0.684 0.970 0.985 0.987 0.930 0.936 0.707 0.762 + overlap 0.976 0.697 0.676 0.969 0.986 0.987 0.924 0.929 0.706 0.764 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.921 0.973 0.974 0.977 0.958 0.989 0.911 0.950 0.855 0.858 + overlap 0.910 0.964 0.977 0.980 0.958 0.989 0.915 0.951 0.862 0.877 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 84 86 87 88 90 89 - overlap 0.958 0.782 0.703 0.961 0.705 0.910 0.780 0.984 0.988 0.826 + overlap 0.960 0.789 0.718 0.948 0.721 0.918 0.797 0.966 0.970 0.839 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 99 98 100 - overlap 0.772 0.846 0.993 0.848 0.993 0.985 0.996 0.990 0.987 0.993 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.747 0.823 0.991 0.849 0.994 0.982 0.995 0.963 0.961 0.993 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.991 0.998 0.996 0.998 0.996 0.994 0.832 0.835 0.998 0.998 + overlap 0.990 0.998 0.996 0.998 0.996 0.993 0.999 0.993 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 118 114 117 119 118 116 122 - overlap 0.997 0.910 0.948 0.644 0.692 0.836 0.882 0.706 0.784 0.842 + beta 111 112 113 118 114 117 119 118 116 121 + overlap 0.997 0.914 0.949 0.545 0.672 0.778 0.874 0.778 0.772 0.636 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 123 120 124 125 126 127 128 130 129 - overlap 0.801 0.878 0.923 0.905 0.887 0.933 0.823 0.937 0.998 0.993 + beta 122 123 120 125 124 126 127 128 130 129 + overlap 0.642 0.861 0.923 0.733 0.726 0.928 0.830 0.936 0.998 0.993 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.997 0.989 0.929 0.928 0.951 0.960 0.995 0.995 1.000 1.000 + overlap 0.997 0.989 0.934 0.934 0.952 0.961 0.993 0.993 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.998 0.999 0.999 0.999 0.996 0.998 0.998 1.000 + overlap 1.000 0.999 0.998 0.999 0.998 0.999 0.999 1.000 0.999 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.998 1.000 0.978 0.977 1.000 + overlap 1.000 0.998 1.000 0.976 0.974 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7551 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.33708698 y = -0.80491261 z = -0.34095793 + x = -0.33507817 y = -0.80157726 z = -0.33894186 moments of inertia (a.u.) ------------------ - 400.234676999140 11.675132773179 121.706794004458 - 11.675132773179 488.559969877845 13.125313639142 - 121.706794004458 13.125313639142 394.389156797136 + 397.916855553733 11.673639080674 120.859162992871 + 11.673639080674 485.056582479983 13.109959801580 + 120.859162992871 13.109959801580 392.106981517941 Multipole analysis of the density --------------------------------- @@ -77153,18 +120696,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.381236 3.306979 0.644578 -3.570320 - 1 0 1 0 -0.593919 3.496769 3.617074 -7.707762 - 1 0 0 1 0.388342 3.340062 0.654666 -3.606386 + 1 1 0 0 0.386884 3.295498 0.640244 -3.548858 + 1 0 1 0 -0.597122 3.473850 3.601156 -7.672127 + 1 0 0 1 0.393577 3.328028 0.650396 -3.584847 - 2 2 0 0 -1.850998 -64.374504 -47.449906 109.973412 - 2 1 1 0 -0.006053 -0.432921 -0.457364 0.884231 - 2 1 0 1 -11.526288 19.656111 22.765340 -53.947739 - 2 0 2 0 -8.753867 -62.133234 -55.885724 109.265090 - 2 0 1 1 -0.090110 -0.191743 -0.274661 0.376294 - 2 0 0 2 -1.451765 -65.614094 -48.425500 112.587830 + 2 2 0 0 -1.974044 -64.015220 -47.185298 109.226474 + 2 1 1 0 -0.012826 -0.402563 -0.433912 0.823648 + 2 1 0 1 -11.467601 19.490102 22.652150 -53.609854 + 2 0 2 0 -8.696964 -61.791199 -55.539021 108.633256 + 2 0 1 1 -0.095964 -0.163877 -0.252926 0.320839 + 2 0 0 2 -1.575127 -65.244543 -48.155739 111.825155 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -77180,32 +120783,32 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.975849 -2.681407 -1.967742 0.000441 -0.000132 0.000466 - 2 h -1.560777 -2.177744 2.352770 0.008136 -0.000532 -0.001307 - 3 h -0.036849 5.138966 -0.012806 -0.005478 -0.000548 -0.005452 - 4 h 2.342348 -2.154262 -1.579551 -0.001274 -0.000927 0.009048 - 5 li 2.619737 0.535575 -4.442616 -0.000150 0.001524 -0.000186 - 6 li 1.922685 -2.870239 1.880952 -0.006560 0.001486 -0.007009 - 7 li -4.375115 0.491155 2.698849 0.000210 0.001207 -0.000186 - 8 h 1.110584 5.060023 1.124869 0.004674 -0.002077 0.004627 + 1 li -1.969285 -2.677641 -1.961221 0.000630 -0.000135 0.000652 + 2 h -1.564747 -2.164337 2.353000 0.007836 -0.000280 -0.001257 + 3 h -0.047651 5.116904 -0.023484 -0.008310 -0.000333 -0.008260 + 4 h 2.342553 -2.140915 -1.583557 -0.001232 -0.000693 0.008759 + 5 li 2.612153 0.541380 -4.423665 -0.000182 0.001300 0.000038 + 6 li 1.915651 -2.867989 1.874117 -0.006687 0.001483 -0.007135 + 7 li -4.356331 0.497153 2.690983 0.000446 0.000967 -0.000224 + 8 h 1.114420 5.037515 1.128552 0.007500 -0.002309 0.007427 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.93 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.36 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -29.69828859 -2.1D-03 0.00905 0.00387 0.26217 0.51593 1380.8 +@ 17 -29.69799289 -1.8D-03 0.00876 0.00455 0.26234 0.52373 90.9 - Limiting step in negative mode 1 eval=-2.6D-04 grad=-2.0D-03 step= 9.0D-02 - Restricting large step in mode 2 eval= 3.6D-03 step=-1.2D+00 new=-3.0D-01 - Restricting large step in mode 3 eval= 7.9D-03 step= 3.5D-01 new= 3.0D-01 - Restricting large step in mode 4 eval= 1.4D-02 step=-4.5D-01 new=-3.0D-01 + Limiting step in negative mode 1 eval=-1.6D-04 grad=-2.0D-03 step= 9.0D-02 + Restricting large step in mode 2 eval= 1.9D-03 step= 1.9D+00 new= 3.0D-01 + Restricting large step in mode 3 eval= 7.9D-03 step= 3.2D-01 new= 3.0D-01 + Restricting large step in mode 4 eval= 1.4D-02 step= 4.6D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -77238,9 +120841,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -77253,7 +120856,7 @@ task dft frequencies numerical Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 27.0 434 + li 1.45 49 26.0 434 h 0.35 45 20.0 434 Grid pruning is: on Number of quadrature shells: 376 @@ -77264,7 +120867,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -77276,1971 +120879,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1339.1 - Time prior to 1st pass: 1339.1 + Time after variat. SCF: 91.1 + Time prior to 1st pass: 91.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000017157521 + Grid integrated density: 15.000018293952 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6991593400 -4.72D+01 1.77D-03 8.13D-04 1343.2 - 5.22D-04 7.30D-04 - Grid integrated density: 15.000017039841 + d= 0,ls=0.0,diis 1 -29.6988361822 -4.73D+01 1.96D-03 8.21D-04 91.4 + 5.52D-04 7.28D-04 + Grid integrated density: 15.000017978614 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.6998454016 -6.86D-04 5.77D-04 5.92D-05 1347.3 - 1.72D-04 5.36D-05 - Grid integrated density: 15.000017390939 + d= 0,ls=0.0,diis 2 -29.6995399436 -7.04D-04 6.11D-04 6.14D-05 91.6 + 1.80D-04 5.61D-05 + Grid integrated density: 15.000018359970 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.6998851882 -3.98D-05 1.45D-04 1.32D-05 1351.4 - 3.76D-05 1.15D-05 - Grid integrated density: 15.000017346564 + d= 0,ls=0.0,diis 3 -29.6995819811 -4.20D-05 2.23D-04 1.48D-05 91.8 + 3.64D-05 1.28D-05 + Grid integrated density: 15.000018302477 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.6999002332 -1.50D-05 6.90D-05 1.02D-06 1355.5 - 1.12D-05 8.39D-07 - Grid integrated density: 15.000017374188 + d= 0,ls=0.0,diis 4 -29.6995990380 -1.71D-05 8.55D-05 1.05D-06 92.0 + 1.31D-05 8.59D-07 + Grid integrated density: 15.000018327607 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.6999013525 -1.12D-06 5.15D-05 2.39D-07 1359.6 - 4.74D-06 1.23D-07 - Grid integrated density: 15.000017383451 + d= 0,ls=0.0,diis 5 -29.6996004224 -1.38D-06 5.19D-05 1.57D-07 92.3 + 4.76D-06 8.80D-08 + Grid integrated density: 15.000018338572 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.6999014631 -1.11D-07 2.78D-05 1.70D-07 1363.8 - 2.83D-06 7.81D-08 - Grid integrated density: 15.000017385761 + d= 0,ls=0.0,diis 6 -29.6996005537 -1.31D-07 2.28D-05 7.99D-08 92.5 + 2.79D-06 4.00D-08 + Grid integrated density: 15.000018341179 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -29.6999018555 -3.92D-07 8.56D-06 7.73D-09 1367.9 - 1.86D-06 4.53D-09 + d= 0,ls=0.0,diis 7 -29.6996007030 -1.49D-07 1.02D-05 1.61D-08 92.7 + 1.92D-06 8.19D-09 + Grid integrated density: 15.000018343383 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -29.6996007386 -3.55D-08 5.22D-06 2.09D-09 92.9 + 7.49D-07 1.12D-09 - Total DFT energy = -29.699901855528 - One electron energy = -73.744854948450 - Coulomb energy = 32.365442233414 - Exchange-Corr. energy = -5.844211480323 - Nuclear repulsion energy = 17.523722339832 + Total DFT energy = -29.699600738583 + One electron energy = -73.826743937731 + Coulomb energy = 32.407801230701 + Exchange-Corr. energy = -5.842992783284 + Nuclear repulsion energy = 17.562334751731 - Numeric. integr. density = 15.000017385761 + Numeric. integr. density = 15.000018343383 - Total iterative time = 28.7s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.779632D+00 - MO Center= -2.2D+00, 2.4D-01, 1.5D+00, r^2= 1.8D-01 + Vector 1 Occ=1.000000D+00 E=-1.779267D+00 + MO Center= -2.2D+00, 2.4D-01, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586789 7 Li s 119 0.435701 7 Li s + 118 0.587110 7 Li s 119 0.435995 7 Li s + 123 0.085954 7 Li s 144 -0.036823 7 Li dyy + 141 -0.036308 7 Li dxx 146 -0.036110 7 Li dzz + 73 0.035486 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.779601D+00 - MO Center= 1.5D+00, 2.6D-01, -2.3D+00, r^2= 1.8D-01 + Vector 2 Occ=1.000000D+00 E=-1.779200D+00 + MO Center= 1.5D+00, 2.6D-01, -2.3D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586818 5 Li s 61 0.435666 5 Li s + 60 0.587144 5 Li s 61 0.435933 5 Li s + 65 0.086652 5 Li s 86 -0.036927 5 Li dyy + 88 -0.036420 5 Li dzz 131 0.036444 7 Li s + 83 -0.036168 5 Li dxx - Vector 3 Occ=1.000000D+00 E=-1.764234D+00 - MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 1.6D-01 + Vector 3 Occ=1.000000D+00 E=-1.764195D+00 + MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586748 6 Li s 90 0.434354 6 Li s + 89 0.586932 6 Li s 90 0.434508 6 Li s + 94 0.083895 6 Li s 112 -0.041434 6 Li dxx + 117 -0.041408 6 Li dzz 115 -0.036345 6 Li dyy + 98 0.026849 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761617D+00 + Vector 4 Occ=1.000000D+00 E=-1.760985D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587603 1 Li s 2 0.431372 1 Li s + 1 0.587810 1 Li s 2 0.431305 1 Li s + 6 0.105920 1 Li s 24 -0.047703 1 Li dxx + 29 -0.047681 1 Li dzz 10 0.046352 1 Li s + 27 -0.045124 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.820609D-01 - MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 9.7D-01 + Vector 5 Occ=1.000000D+00 E=-3.811980D-01 + MO Center= 2.4D-01, 2.7D+00, 2.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.244845 8 H s 41 0.243360 3 H s - 42 0.204163 3 H s 149 0.183422 8 H s - 40 0.182091 3 H s 147 0.181695 8 H s + 148 0.245120 8 H s 41 0.243423 3 H s + 42 0.205410 3 H s 149 0.184545 8 H s + 40 0.181134 3 H s 147 0.180695 8 H s + 14 -0.131922 1 Li s 73 0.095793 5 Li s + 131 0.096252 7 Li s 102 -0.055126 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.952002D-01 - MO Center= 7.4D-02, -1.1D+00, 9.8D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.959385D-01 + MO Center= 7.3D-02, -1.0D+00, 9.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.246914 2 H s 52 0.242611 4 H s - 94 0.224992 6 Li s 6 0.192275 1 Li s - 31 0.170076 2 H s 51 0.167507 4 H s + 32 0.247400 2 H s 52 0.243210 4 H s + 94 0.224316 6 Li s 6 0.191668 1 Li s + 31 0.170412 2 H s 51 0.167879 4 H s + 30 0.114452 2 H s 123 0.113730 7 Li s + 50 0.112698 4 H s 65 0.112091 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.649933D-01 - MO Center= 1.4D-01, -1.1D+00, 1.1D-01, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.648348D-01 + MO Center= 1.4D-01, -1.1D+00, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.302280 4 H s 32 0.299312 2 H s - 51 -0.191026 4 H s 31 0.188955 2 H s + 52 -0.303803 4 H s 32 0.300784 2 H s + 51 -0.191263 4 H s 31 0.189208 2 H s + 65 -0.137811 5 Li s 123 0.136077 7 Li s + 50 -0.126252 4 H s 30 0.124913 2 H s + 61 0.060641 5 Li s 119 -0.060553 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.652319D-01 - MO Center= -1.3D+00, -1.3D-02, -1.3D+00, r^2= 8.2D+00 + Vector 8 Occ=1.000000D+00 E=-1.648099D-01 + MO Center= -1.3D+00, -1.3D-02, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.681657 1 Li s 102 -0.595446 6 Li s - 10 0.474929 1 Li s 6 0.219276 1 Li s - 98 -0.204852 6 Li s 65 0.191368 5 Li s - 123 0.186042 7 Li s + 14 0.686490 1 Li s 102 -0.601037 6 Li s + 10 0.473437 1 Li s 6 0.219078 1 Li s + 98 -0.205020 6 Li s 65 0.189830 5 Li s + 123 0.184404 7 Li s 66 -0.140006 5 Li px + 94 -0.139276 6 Li s 126 -0.136621 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.408629D-01 - MO Center= -9.8D-01, 7.3D-01, -9.0D-01, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.406353D-01 + MO Center= -9.7D-01, 7.4D-01, -8.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.481165 5 Li s 131 -0.480387 7 Li s - 127 -0.452900 7 Li s 69 0.444663 5 Li s - 65 0.286735 5 Li s 123 -0.287735 7 Li s - 33 0.179331 2 H s 53 -0.175788 4 H s + 73 0.490039 5 Li s 131 -0.489667 7 Li s + 127 -0.458631 7 Li s 69 0.449386 5 Li s + 123 -0.284946 7 Li s 65 0.283443 5 Li s + 33 0.185416 2 H s 53 -0.181786 4 H s + 32 0.144217 2 H s 124 0.143223 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.315222D-01 - MO Center= 5.1D-01, 3.2D-01, 5.3D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.316667D-01 + MO Center= 5.6D-01, 3.1D-01, 5.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.772450 6 Li s 14 -0.489587 1 Li s - 127 0.410775 7 Li s 69 0.407989 5 Li s - 6 -0.236183 1 Li s 94 0.208071 6 Li s - 43 -0.204202 3 H s 130 0.198523 7 Li pz - 70 0.192951 5 Li px 65 0.173334 5 Li s + 102 0.794595 6 Li s 14 -0.490017 1 Li s + 69 0.413495 5 Li s 127 0.415280 7 Li s + 6 -0.229335 1 Li s 94 0.218771 6 Li s + 43 -0.203945 3 H s 130 0.198175 7 Li pz + 70 0.192618 5 Li px 65 0.171441 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.235529D-01 - MO Center= -2.2D-01, -2.7D+00, -2.3D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.237085D-01 + MO Center= -2.3D-01, -2.7D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.665653 1 Li s 73 -0.885709 5 Li s - 131 -0.871852 7 Li s 98 0.555005 6 Li s - 102 0.403032 6 Li s 33 -0.276088 2 H s - 53 -0.275364 4 H s 16 0.209744 1 Li py - 10 0.180489 1 Li s 12 -0.178535 1 Li py + 14 1.634353 1 Li s 73 -0.885802 5 Li s + 131 -0.873342 7 Li s 98 0.573988 6 Li s + 102 0.426878 6 Li s 33 -0.282287 2 H s + 53 -0.281988 4 H s 16 0.207034 1 Li py + 10 0.180856 1 Li s 12 -0.177233 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.135238D-01 - MO Center= 4.0D-01, 1.2D-01, 3.4D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.135403D-01 + MO Center= 4.1D-01, 1.1D-01, 3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.170712 7 Li s 73 1.154548 5 Li s - 53 -0.442829 4 H s 33 0.437908 2 H s - 69 0.333592 5 Li s 127 -0.335005 7 Li s - 70 0.330441 5 Li px 130 -0.326696 7 Li pz - 17 0.287574 1 Li pz 15 -0.281412 1 Li px + 131 -1.182442 7 Li s 73 1.166994 5 Li s + 53 -0.451222 4 H s 33 0.446309 2 H s + 69 0.334606 5 Li s 127 -0.335439 7 Li s + 70 0.328349 5 Li px 130 -0.324395 7 Li pz + 17 0.287712 1 Li pz 15 -0.281835 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.092216D-01 - MO Center= 8.7D-01, -6.9D-01, 8.6D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.090311D-01 + MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.821216 6 Li s 14 -1.640071 1 Li s - 73 -0.576531 5 Li s 131 -0.567303 7 Li s - 103 -0.323315 6 Li px 105 -0.316536 6 Li pz - 99 0.305799 6 Li px 101 0.304449 6 Li pz - 15 -0.302829 1 Li px 17 -0.302199 1 Li pz + 102 2.830381 6 Li s 14 -1.653229 1 Li s + 73 -0.577188 5 Li s 131 -0.569435 7 Li s + 103 -0.322320 6 Li px 105 -0.315435 6 Li pz + 99 0.311916 6 Li px 101 0.310261 6 Li pz + 15 -0.306510 1 Li px 17 -0.305515 1 Li pz - Vector 14 Occ=0.000000D+00 E=-9.780565D-02 - MO Center= 5.5D-01, -2.7D-01, 5.3D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.804745D-02 + MO Center= 5.5D-01, -2.3D-01, 5.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.656097 1 Li s 102 -1.833059 6 Li s - 150 -1.028014 8 H s 43 0.909605 3 H s - 98 0.551414 6 Li s 73 -0.525022 5 Li s - 131 -0.495868 7 Li s 104 -0.475463 6 Li py - 100 -0.417599 6 Li py 15 0.397884 1 Li px + 14 2.652208 1 Li s 102 -1.806843 6 Li s + 150 -1.033888 8 H s 43 0.915172 3 H s + 98 0.568479 6 Li s 73 -0.536894 5 Li s + 131 -0.509691 7 Li s 104 -0.471796 6 Li py + 100 -0.411494 6 Li py 15 0.394356 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.275408D-02 - MO Center= -2.1D-01, -1.4D+00, -1.7D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.278809D-02 + MO Center= -1.9D-01, -1.4D+00, -1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.514842 7 Li s 73 0.502767 5 Li s - 129 0.428794 7 Li py 71 -0.414124 5 Li py - 101 -0.375325 6 Li pz 99 0.371740 6 Li px - 33 0.354689 2 H s 53 -0.347132 4 H s - 69 -0.345990 5 Li s 127 0.342204 7 Li s + 131 -0.534016 7 Li s 73 0.521122 5 Li s + 129 0.428879 7 Li py 71 -0.413997 5 Li py + 101 -0.383714 6 Li pz 99 0.379774 6 Li px + 33 0.355587 2 H s 69 -0.355099 5 Li s + 127 0.351208 7 Li s 53 -0.348137 4 H s - Vector 16 Occ=0.000000D+00 E=-8.725318D-02 - MO Center= 1.2D-01, 1.6D+00, 1.1D-01, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.720341D-02 + MO Center= 1.2D-01, 1.7D+00, 1.1D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.997871 1 Li s 131 -1.189868 7 Li s - 73 -1.167970 5 Li s 150 -0.870816 8 H s - 10 -0.829970 1 Li s 127 0.681872 7 Li s - 69 0.666330 5 Li s 43 0.618301 3 H s - 16 0.558217 1 Li py 129 -0.497974 7 Li py + 14 2.065924 1 Li s 131 -1.229849 7 Li s + 73 -1.202867 5 Li s 150 -0.866627 8 H s + 10 -0.843788 1 Li s 127 0.695865 7 Li s + 69 0.679371 5 Li s 43 0.612132 3 H s + 16 0.560988 1 Li py 129 -0.500600 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.666644D-02 - MO Center= -8.2D-01, -4.6D-01, -8.0D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.648442D-02 + MO Center= -7.9D-01, -5.0D-01, -7.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.049361 1 Li s 131 -2.538698 7 Li s - 73 -2.489183 5 Li s 33 -1.379023 2 H s - 53 -1.373124 4 H s 102 0.948307 6 Li s - 127 0.887292 7 Li s 69 0.868590 5 Li s - 134 0.676035 7 Li pz 74 0.664382 5 Li px + 14 4.337632 1 Li s 131 -2.647502 7 Li s + 73 -2.589437 5 Li s 33 -1.417252 2 H s + 53 -1.410823 4 H s 127 0.899069 7 Li s + 69 0.879685 5 Li s 102 0.878067 6 Li s + 134 0.690226 7 Li pz 74 0.676911 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.392209D-02 - MO Center= -6.3D-01, -1.4D+00, -6.6D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.402635D-02 + MO Center= -5.5D-01, -1.4D+00, -5.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.815900 1 Li s 102 -5.889585 6 Li s - 131 -3.012663 7 Li s 73 -2.972490 5 Li s - 98 1.098715 6 Li s 15 0.983366 1 Li px - 17 0.987497 1 Li pz 105 0.894717 6 Li pz - 103 0.885780 6 Li px 150 -0.734526 8 H s + 14 11.746236 1 Li s 102 -6.072749 6 Li s + 131 -2.905813 7 Li s 73 -2.861185 5 Li s + 98 1.113516 6 Li s 15 0.989034 1 Li px + 17 0.993250 1 Li pz 103 0.910477 6 Li px + 105 0.914296 6 Li pz 150 -0.710281 8 H s - Vector 19 Occ=0.000000D+00 E=-7.283324D-02 - MO Center= 3.9D-01, -5.9D-01, 4.1D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.264939D-02 + MO Center= 3.9D-01, -6.0D-01, 4.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.450602 4 H s 33 1.430549 2 H s - 127 -0.832110 7 Li s 69 0.826565 5 Li s - 73 -0.720114 5 Li s 72 0.705899 5 Li pz - 103 0.692755 6 Li px 128 -0.692225 7 Li px - 101 -0.673070 6 Li pz 105 -0.661606 6 Li pz + 53 -1.456719 4 H s 33 1.439504 2 H s + 127 -0.838701 7 Li s 69 0.830203 5 Li s + 73 -0.822974 5 Li s 131 0.744706 7 Li s + 103 0.711493 6 Li px 72 0.699652 5 Li pz + 105 -0.688434 6 Li pz 128 -0.687535 7 Li px - Vector 20 Occ=0.000000D+00 E=-7.048506D-02 - MO Center= -9.0D-01, -3.2D-01, -9.0D-01, r^2= 4.9D+01 + Vector 20 Occ=0.000000D+00 E=-7.050146D-02 + MO Center= -9.4D-01, -3.5D-01, -9.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.923507 6 Li s 131 -2.632939 7 Li s - 73 -2.614436 5 Li s 14 -1.440253 1 Li s - 98 1.241068 6 Li s 43 -0.927405 3 H s - 104 0.868767 6 Li py 150 0.812645 8 H s - 103 -0.662763 6 Li px 105 -0.661516 6 Li pz + 102 4.813374 6 Li s 131 -2.554950 7 Li s + 73 -2.527233 5 Li s 14 -1.507767 1 Li s + 98 1.257199 6 Li s 43 -0.943089 3 H s + 150 0.830963 8 H s 104 0.815220 6 Li py + 103 -0.655230 6 Li px 105 -0.652958 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.697238D-02 - MO Center= -1.5D-01, -1.1D+00, -1.4D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.696089D-02 + MO Center= -1.4D-01, -1.1D+00, -1.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.215968 6 Li s 14 -3.331069 1 Li s - 104 1.580535 6 Li py 10 -1.445390 1 Li s - 16 -1.358768 1 Li py 150 0.987002 8 H s - 43 -0.927404 3 H s 134 -0.694128 7 Li pz - 70 -0.689565 5 Li px 130 -0.684378 7 Li pz + 102 5.375487 6 Li s 14 -2.745842 1 Li s + 104 1.607597 6 Li py 10 -1.406427 1 Li s + 16 -1.285228 1 Li py 150 0.987437 8 H s + 73 -0.962346 5 Li s 43 -0.942998 3 H s + 131 -0.850275 7 Li s 70 -0.690451 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.540612D-02 - MO Center= -1.5D+00, 2.0D+00, -1.5D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.530094D-02 + MO Center= -1.5D+00, 2.0D+00, -1.4D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.502348 7 Li s 69 1.493748 5 Li s - 73 -1.292214 5 Li s 131 1.173268 7 Li s - 133 0.639723 7 Li py 74 0.631088 5 Li px - 75 -0.615307 5 Li py 134 -0.558133 7 Li pz - 129 0.544133 7 Li py 71 -0.521462 5 Li py + 73 -1.522990 5 Li s 69 1.499146 5 Li s + 127 -1.505907 7 Li s 131 1.430474 7 Li s + 74 0.635891 5 Li px 133 0.604346 7 Li py + 75 -0.583959 5 Li py 134 -0.570394 7 Li pz + 129 0.545755 7 Li py 71 -0.524614 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.288815D-02 - MO Center= 4.0D-01, 3.7D-01, 4.5D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.276941D-02 + MO Center= 3.5D-01, 3.5D-01, 3.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.641165 6 Li px 105 -1.601754 6 Li pz - 17 1.523607 1 Li pz 15 -1.413774 1 Li px - 76 -1.260799 5 Li pz 132 1.188091 7 Li px - 134 1.093835 7 Li pz 74 -1.007024 5 Li px - 73 -0.971409 5 Li s 99 0.875858 6 Li px + 103 1.642396 6 Li px 105 -1.606018 6 Li pz + 17 1.470608 1 Li pz 15 -1.364039 1 Li px + 76 -1.291954 5 Li pz 132 1.220068 7 Li px + 73 -1.111297 5 Li s 134 1.065513 7 Li pz + 74 -0.982128 5 Li px 99 0.891461 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.191722D-02 - MO Center= 9.4D-01, 7.4D-01, 8.9D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.177069D-02 + MO Center= 1.1D+00, 6.4D-01, 1.0D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.834400 1 Li s 73 -8.017354 5 Li s - 131 -8.056506 7 Li s 10 4.354660 1 Li s - 132 -1.756446 7 Li px 76 -1.686281 5 Li pz - 15 1.560350 1 Li px 74 1.557689 5 Li px - 127 -1.543474 7 Li s 134 1.533260 7 Li pz + 14 16.730952 1 Li s 131 -8.103122 7 Li s + 73 -8.040189 5 Li s 10 4.410165 1 Li s + 132 -1.724952 7 Li px 76 -1.650753 5 Li pz + 127 -1.552719 7 Li s 15 1.532122 1 Li px + 74 1.538040 5 Li px 69 -1.519254 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.817674D-02 - MO Center= 8.4D-01, -1.5D+00, 8.2D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.799737D-02 + MO Center= 6.0D-01, -1.3D+00, 5.8D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.651554 1 Li s 102 -4.642208 6 Li s - 98 -2.912569 6 Li s 33 1.324957 2 H s - 53 1.322258 4 H s 103 1.310872 6 Li px - 105 1.310720 6 Li pz 73 -1.090400 5 Li s - 131 -1.056256 7 Li s 104 -0.918683 6 Li py + 14 5.191886 1 Li s 102 -3.899228 6 Li s + 98 -2.940610 6 Li s 33 1.377365 2 H s + 53 1.376133 4 H s 103 1.123231 6 Li px + 105 1.125922 6 Li pz 104 -0.931576 6 Li py + 69 0.919297 5 Li s 127 0.908852 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.604125D-02 + Vector 26 Occ=0.000000D+00 E=-5.593945D-02 MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.279121 1 Li px 17 -3.247483 1 Li pz - 131 2.572995 7 Li s 73 -2.297340 5 Li s - 105 1.465216 6 Li pz 103 -1.355485 6 Li px - 76 0.844590 5 Li pz 132 -0.792124 7 Li px - 72 0.602291 5 Li pz 128 -0.599142 7 Li px + 15 3.346530 1 Li px 17 -3.286311 1 Li pz + 131 3.026283 7 Li s 73 -2.637694 5 Li s + 105 1.440054 6 Li pz 103 -1.295242 6 Li px + 76 0.780251 5 Li pz 132 -0.708944 7 Li px + 72 0.597570 5 Li pz 128 -0.592128 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.452588D-02 - MO Center= -7.8D-01, -2.3D-01, -7.2D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.485892D-02 + MO Center= -6.0D-01, -3.2D-01, -5.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.223719 6 Li s 14 -8.441248 1 Li s - 73 -6.936115 5 Li s 131 -6.860372 7 Li s - 103 -3.274470 6 Li px 105 -3.146854 6 Li pz - 17 -2.930210 1 Li pz 15 -2.815355 1 Li px - 43 -2.480364 3 H s 150 2.406572 8 H s + 102 20.434768 6 Li s 14 -7.143792 1 Li s + 73 -6.727258 5 Li s 131 -6.611002 7 Li s + 103 -2.984374 6 Li px 105 -2.841568 6 Li pz + 17 -2.701038 1 Li pz 15 -2.535557 1 Li px + 43 -2.421918 3 H s 150 2.368667 8 H s - Vector 28 Occ=0.000000D+00 E=-5.203196D-02 - MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.197291D-02 + MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.676094 6 Li s 73 -3.695818 5 Li s - 131 -3.661991 7 Li s 16 2.103214 1 Li py - 14 -1.688544 1 Li s 103 -1.655881 6 Li px - 104 1.621282 6 Li py 105 -1.621104 6 Li pz - 15 -1.442884 1 Li px 17 -1.421017 1 Li pz + 102 11.245034 6 Li s 73 -4.194776 5 Li s + 131 -4.185560 7 Li s 14 -2.238273 1 Li s + 16 2.187573 1 Li py 103 -1.879087 6 Li px + 105 -1.836190 6 Li pz 104 1.668728 6 Li py + 15 -1.617141 1 Li px 17 -1.592543 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.757133D-02 - MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.748926D-02 + MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.836541 1 Li s 73 -7.129322 5 Li s - 131 -7.088421 7 Li s 102 5.017462 6 Li s - 16 2.543146 1 Li py 15 2.360046 1 Li px - 17 2.309955 1 Li pz 76 -1.876197 5 Li pz - 132 -1.877930 7 Li px 33 -1.316688 2 H s + 14 10.213604 1 Li s 73 -7.235734 5 Li s + 131 -7.228685 7 Li s 102 4.895184 6 Li s + 16 2.589733 1 Li py 15 2.374884 1 Li px + 17 2.330710 1 Li pz 76 -1.859969 5 Li pz + 132 -1.866570 7 Li px 33 -1.353678 2 H s - Vector 30 Occ=0.000000D+00 E=-4.632581D-02 - MO Center= -5.5D-02, -1.4D+00, -6.6D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.597736D-02 + MO Center= -3.7D-03, -1.4D+00, -1.7D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.545761 5 Li s 131 -2.517944 7 Li s - 134 1.385492 7 Li pz 74 -1.367870 5 Li px - 76 1.140483 5 Li pz 132 -1.090776 7 Li px - 133 -1.009664 7 Li py 75 0.981742 5 Li py - 127 0.769034 7 Li s 69 -0.760117 5 Li s + 73 1.852294 5 Li s 131 -1.846364 7 Li s + 134 1.240847 7 Li pz 74 -1.220325 5 Li px + 133 -1.101223 7 Li py 75 1.079385 5 Li py + 76 1.043097 5 Li pz 132 -0.997258 7 Li px + 127 0.803337 7 Li s 69 -0.796225 5 Li s - Vector 31 Occ=0.000000D+00 E=-3.975494D-02 - MO Center= -5.3D-01, -1.0D+00, -4.2D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.947237D-02 + MO Center= -4.9D-01, -1.1D+00, -4.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 27.250179 7 Li s 73 -24.230162 5 Li s - 17 -7.563841 1 Li pz 15 7.425749 1 Li px - 134 -4.745998 7 Li pz 74 4.293053 5 Li px - 133 -4.207068 7 Li py 75 3.728149 5 Li py - 127 3.400022 7 Li s 69 -3.328782 5 Li s + 131 26.913805 7 Li s 73 -24.169408 5 Li s + 17 -7.416223 1 Li pz 15 7.262868 1 Li px + 134 -4.676128 7 Li pz 74 4.254630 5 Li px + 133 -4.144092 7 Li py 75 3.709002 5 Li py + 127 3.488267 7 Li s 69 -3.413734 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.956143D-02 - MO Center= 4.4D-01, -5.4D-01, 2.8D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.916626D-02 + MO Center= 3.8D-01, -4.7D-01, 2.5D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -22.775049 5 Li s 14 21.321590 1 Li s - 102 20.888098 6 Li s 131 -18.689218 7 Li s - 75 3.795505 5 Li py 76 -3.505880 5 Li pz - 74 3.268898 5 Li px 104 3.135061 6 Li py - 132 -3.125054 7 Li px 133 3.134791 7 Li py + 73 -22.459678 5 Li s 14 21.795918 1 Li s + 102 20.211060 6 Li s 131 -18.820491 7 Li s + 75 3.781585 5 Li py 76 -3.432650 5 Li pz + 74 3.230609 5 Li px 133 3.192011 7 Li py + 132 -3.089314 7 Li px 104 3.053901 6 Li py - Vector 33 Occ=0.000000D+00 E=-3.289278D-02 - MO Center= -1.0D+00, -7.2D-01, -1.0D+00, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.237091D-02 + MO Center= -1.1D+00, -6.9D-01, -1.1D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.537030 1 Li s 102 -25.886943 6 Li s - 131 -9.998326 7 Li s 73 -9.733871 5 Li s - 16 6.344929 1 Li py 17 4.205977 1 Li pz - 15 4.162735 1 Li px 134 3.970685 7 Li pz - 74 3.948611 5 Li px 104 -3.136873 6 Li py + 14 45.485927 1 Li s 102 -25.200197 6 Li s + 131 -9.835357 7 Li s 73 -9.540374 5 Li s + 16 6.288470 1 Li py 17 4.100721 1 Li pz + 15 4.064477 1 Li px 74 3.906305 5 Li px + 134 3.920471 7 Li pz 104 -3.098103 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.118997D-02 - MO Center= 1.5D+00, -2.0D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.081249D-02 + MO Center= 1.4D+00, -1.9D+00, 1.4D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.509751 6 Li px 105 -4.503736 6 Li pz - 131 2.920994 7 Li s 73 -2.711898 5 Li s - 74 -2.495869 5 Li px 134 2.489602 7 Li pz - 101 1.418403 6 Li pz 99 -1.389227 6 Li px - 17 1.378670 1 Li pz 15 -1.346958 1 Li px + 103 4.512369 6 Li px 105 -4.522892 6 Li pz + 131 2.992248 7 Li s 73 -2.798398 5 Li s + 74 -2.511856 5 Li px 134 2.512362 7 Li pz + 101 1.399740 6 Li pz 99 -1.370277 6 Li px + 17 1.336045 1 Li pz 15 -1.311773 1 Li px - Vector 35 Occ=0.000000D+00 E=-2.777695D-02 - MO Center= 9.9D-01, -1.1D+00, 1.0D+00, r^2= 6.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.736818D-02 + MO Center= 8.7D-01, -9.9D-01, 9.0D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.530229 1 Li s 102 -29.473821 6 Li s - 17 6.792723 1 Li pz 15 6.605788 1 Li px - 105 6.174244 6 Li pz 103 5.958007 6 Li px - 131 -4.487993 7 Li s 10 -4.113324 1 Li s - 98 2.763753 6 Li s 73 -2.243826 5 Li s + 14 34.497871 1 Li s 102 -27.342783 6 Li s + 17 6.528888 1 Li pz 15 6.405223 1 Li px + 105 5.805326 6 Li pz 103 5.654616 6 Li px + 10 -4.276353 1 Li s 131 -4.293288 7 Li s + 98 2.765448 6 Li s 73 -2.519421 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.710113D-02 - MO Center= -8.6D-01, 1.5D+00, -9.0D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.654768D-02 + MO Center= -8.3D-01, 1.4D+00, -8.8D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.074032 5 Li s 131 -23.639245 7 Li s - 76 5.904451 5 Li pz 132 -5.770484 7 Li px - 103 -3.815046 6 Li px 75 -3.322802 5 Li py - 105 3.272651 6 Li pz 133 3.263480 7 Li py - 134 3.119757 7 Li pz 74 -3.063819 5 Li px + 73 23.289360 5 Li s 131 -22.978082 7 Li s + 76 5.886434 5 Li pz 132 -5.781304 7 Li px + 103 -3.745330 6 Li px 105 3.338031 6 Li pz + 75 -3.110725 5 Li py 133 3.059335 7 Li py + 134 3.004357 7 Li pz 74 -2.946607 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.451912D-02 - MO Center= 6.5D-01, -6.4D-01, 7.7D-01, r^2= 7.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.402893D-02 + MO Center= 7.3D-01, -6.0D-01, 8.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.441980 6 Li s 73 -12.255138 5 Li s - 131 -11.705311 7 Li s 103 -4.452788 6 Li px - 105 -4.423983 6 Li pz 127 -4.172225 7 Li s - 69 -3.960304 5 Li s 104 3.611093 6 Li py - 33 3.040944 2 H s 53 2.985151 4 H s + 102 18.043847 6 Li s 73 -13.519138 5 Li s + 131 -12.840060 7 Li s 14 8.757354 1 Li s + 127 -4.391242 7 Li s 69 -4.189802 5 Li s + 10 3.495849 1 Li s 103 -3.474357 6 Li px + 105 -3.469911 6 Li pz 104 3.320531 6 Li py - Vector 38 Occ=0.000000D+00 E=-2.272786D-02 - MO Center= -1.5D-01, -6.2D-01, 2.7D-02, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.236120D-02 + MO Center= 2.1D-01, -9.8D-01, 2.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 66.300882 1 Li s 102 -50.942301 6 Li s - 10 10.304293 1 Li s 15 8.728879 1 Li px - 73 -8.541246 5 Li s 17 7.946975 1 Li pz - 103 7.794660 6 Li px 105 7.696508 6 Li pz - 131 -7.025543 7 Li s 98 -5.832681 6 Li s + 14 69.880723 1 Li s 102 -55.945575 6 Li s + 10 9.392835 1 Li s 15 8.891709 1 Li px + 103 8.646318 6 Li px 17 8.592962 1 Li pz + 105 8.544532 6 Li pz 73 -7.272731 5 Li s + 131 -6.920159 7 Li s 98 -6.645001 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.243604D-02 - MO Center= 4.9D-02, 1.6D+00, -2.4D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.201221D-02 + MO Center= -4.1D-02, 1.7D+00, -1.8D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.048184 7 Li s 73 16.615751 5 Li s - 17 7.374086 1 Li pz 15 -6.345092 1 Li px - 69 -4.786033 5 Li s 127 4.377927 7 Li s - 133 3.979582 7 Li py 75 -3.912839 5 Li py - 14 3.630866 1 Li s 134 3.514001 7 Li pz + 131 -19.084608 7 Li s 73 18.205225 5 Li s + 17 7.225493 1 Li pz 15 -6.773549 1 Li px + 69 -4.660818 5 Li s 127 4.478521 7 Li s + 133 4.139637 7 Li py 75 -4.110861 5 Li py + 134 3.671625 7 Li pz 74 -3.468314 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.125683D-02 - MO Center= 3.4D-01, -1.7D+00, 3.9D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-2.081236D-02 + MO Center= 2.2D-01, -1.7D+00, 2.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.022556 1 Li s 131 -10.389429 7 Li s - 73 -10.198934 5 Li s 98 -6.870636 6 Li s - 16 3.952327 1 Li py 69 2.685900 5 Li s - 127 2.655204 7 Li s 10 -2.594831 1 Li s - 102 -2.580431 6 Li s 134 2.560193 7 Li pz + 14 12.939140 1 Li s 131 -9.387218 7 Li s + 73 -9.328754 5 Li s 98 -5.792711 6 Li s + 102 5.661420 6 Li s 10 -4.305830 1 Li s + 16 3.385881 1 Li py 69 3.006118 5 Li s + 127 2.955530 7 Li s 12 -2.381862 1 Li py - Vector 41 Occ=0.000000D+00 E=-1.095247D-02 - MO Center= -4.8D-01, -3.9D-01, -4.5D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.074664D-02 + MO Center= -4.7D-01, -3.9D-01, -4.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.004596 1 Li s 102 -22.863289 6 Li s - 98 -6.963103 6 Li s 15 3.793679 1 Li px - 17 3.740392 1 Li pz 103 3.085997 6 Li px - 105 3.010016 6 Li pz 43 -2.877744 3 H s - 99 2.096923 6 Li px 101 2.069993 6 Li pz + 14 21.742517 1 Li s 102 -21.004459 6 Li s + 98 -6.874081 6 Li s 15 3.612502 1 Li px + 17 3.558367 1 Li pz 103 2.797081 6 Li px + 43 -2.779339 3 H s 105 2.725774 6 Li pz + 99 2.039949 6 Li px 101 2.014166 6 Li pz - Vector 42 Occ=0.000000D+00 E=-1.131656D-03 - MO Center= 6.6D-02, 1.2D+00, 9.0D-02, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E=-1.270436D-03 + MO Center= 9.5D-02, 1.3D+00, 1.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.367175 1 Li s 73 -15.496161 5 Li s - 131 -15.357029 7 Li s 102 9.916194 6 Li s - 10 6.456414 1 Li s 69 -4.528861 5 Li s - 127 -4.511434 7 Li s 16 3.521237 1 Li py - 43 2.532143 3 H s 134 2.531905 7 Li pz + 14 22.056421 1 Li s 73 -15.658136 5 Li s + 131 -15.558175 7 Li s 102 9.568291 6 Li s + 10 6.386700 1 Li s 69 -4.442201 5 Li s + 127 -4.423900 7 Li s 16 3.562704 1 Li py + 134 2.576681 7 Li pz 74 2.531462 5 Li px - Vector 43 Occ=0.000000D+00 E= 6.761136D-04 - MO Center= -2.9D-01, -1.5D+00, -3.1D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 8.909283D-04 + MO Center= -2.6D-01, -1.5D+00, -2.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.725290 7 Li s 73 9.654045 5 Li s - 17 4.570359 1 Li pz 15 -4.482678 1 Li px - 75 -1.755853 5 Li py 133 1.750427 7 Li py - 33 -1.663335 2 H s 53 1.638491 4 H s - 101 1.493550 6 Li pz 99 -1.484892 6 Li px + 73 9.512831 5 Li s 131 -9.511848 7 Li s + 17 4.473050 1 Li pz 15 -4.392172 1 Li px + 75 -1.718631 5 Li py 33 -1.697698 2 H s + 133 1.705644 7 Li py 53 1.671712 4 H s + 99 -1.494357 6 Li px 101 1.500640 6 Li pz - Vector 44 Occ=0.000000D+00 E= 3.633730D-03 - MO Center= -6.1D-01, -4.6D-02, -6.2D-01, r^2= 4.7D+01 + Vector 44 Occ=0.000000D+00 E= 4.128725D-03 + MO Center= -6.0D-01, -5.5D-03, -6.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.382891 1 Li s 73 -11.581377 5 Li s - 131 -11.566799 7 Li s 10 -3.612258 1 Li s - 102 3.505932 6 Li s 76 -2.429934 5 Li pz - 132 -2.384822 7 Li px 75 2.350698 5 Li py - 133 2.340268 7 Li py 15 2.262440 1 Li px + 14 19.381655 1 Li s 73 -11.569631 5 Li s + 131 -11.556028 7 Li s 10 -3.618839 1 Li s + 102 3.460806 6 Li s 76 -2.405438 5 Li pz + 75 2.368645 5 Li py 132 -2.361271 7 Li px + 133 2.359062 7 Li py 15 2.251372 1 Li px - Vector 45 Occ=0.000000D+00 E= 1.343092D-02 - MO Center= -7.9D-01, -9.4D-01, -8.0D-01, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.356315D-02 + MO Center= -7.7D-01, -1.0D+00, -7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.718413 5 Li s 131 -7.656722 7 Li s - 33 -4.618065 2 H s 53 4.456955 4 H s - 75 -1.786649 5 Li py 133 1.778293 7 Li py - 13 1.549278 1 Li pz 105 1.412809 6 Li pz - 103 -1.365303 6 Li px 11 -1.280563 1 Li px + 73 8.688569 5 Li s 131 -8.585116 7 Li s + 33 -5.129376 2 H s 53 4.947004 4 H s + 75 -1.881804 5 Li py 133 1.869993 7 Li py + 13 1.566734 1 Li pz 105 1.472540 6 Li pz + 103 -1.424195 6 Li px 15 -1.356118 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.563138D-02 - MO Center= -1.0D-01, -5.2D-01, -1.2D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.574406D-02 + MO Center= -1.0D-01, -5.7D-01, -1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.857200 6 Li s 10 -10.802690 1 Li s - 14 -10.821548 1 Li s 69 3.529994 5 Li s - 11 -3.377625 1 Li px 127 3.340222 7 Li s - 13 -3.282971 1 Li pz 12 -2.770846 1 Li py - 73 -2.282498 5 Li s 131 -2.126250 7 Li s + 102 15.105176 6 Li s 10 -10.767778 1 Li s + 14 -10.752837 1 Li s 69 3.439145 5 Li s + 11 -3.366768 1 Li px 127 3.301595 7 Li s + 13 -3.253894 1 Li pz 12 -2.779666 1 Li py + 131 -2.391880 7 Li s 73 -2.269753 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.696736D-02 - MO Center= -2.7D-01, -3.4D-01, -2.4D-01, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.708965D-02 + MO Center= -2.6D-01, -2.6D-01, -2.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.550914 7 Li s 73 11.491145 5 Li s - 53 5.570736 4 H s 33 -5.540274 2 H s - 127 3.572307 7 Li s 69 -3.135624 5 Li s - 15 -2.086872 1 Li px 74 -2.064347 5 Li px - 132 -2.006065 7 Li px 134 1.987128 7 Li pz + 73 11.009052 5 Li s 131 -11.034551 7 Li s + 33 -5.310265 2 H s 53 5.326966 4 H s + 127 3.596679 7 Li s 69 -3.203490 5 Li s + 74 -2.003116 5 Li px 15 -1.951776 1 Li px + 132 -1.958355 7 Li px 134 1.932832 7 Li pz - Vector 48 Occ=0.000000D+00 E= 2.274184D-02 - MO Center= -3.7D-01, -4.7D-01, -3.6D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.267694D-02 + MO Center= -3.3D-01, -4.7D-01, -3.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.014621 1 Li s 73 -9.819411 5 Li s - 131 -9.643659 7 Li s 98 -8.138287 6 Li s - 127 -5.277246 7 Li s 69 -5.211887 5 Li s - 102 5.219458 6 Li s 10 4.222140 1 Li s - 53 3.729848 4 H s 33 3.651147 2 H s + 14 17.092122 1 Li s 73 -10.042428 5 Li s + 131 -9.858061 7 Li s 98 -8.263570 6 Li s + 102 5.607493 6 Li s 127 -5.377249 7 Li s + 69 -5.316150 5 Li s 10 4.320210 1 Li s + 53 3.855699 4 H s 33 3.780645 2 H s - Vector 49 Occ=0.000000D+00 E= 2.805200D-02 - MO Center= -1.2D-01, -8.7D-01, -5.2D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.812110D-02 + MO Center= -1.2D-01, -8.0D-01, -5.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.262650 6 Li s 98 -15.300095 6 Li s - 131 -8.603909 7 Li s 73 -8.124973 5 Li s - 10 5.956585 1 Li s 43 -3.877506 3 H s - 33 3.688233 2 H s 53 3.514835 4 H s - 150 3.289191 8 H s 99 3.269017 6 Li px + 102 17.147976 6 Li s 98 -15.257081 6 Li s + 131 -8.381571 7 Li s 73 -7.945932 5 Li s + 10 5.888661 1 Li s 43 -3.974169 3 H s + 33 3.535611 2 H s 53 3.357315 4 H s + 150 3.339653 8 H s 99 3.258520 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.921694D-02 - MO Center= 7.7D-01, -1.1D+00, 6.3D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.955901D-02 + MO Center= 7.8D-01, -1.2D+00, 6.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.715832 5 Li s 131 -11.720321 7 Li s - 69 -3.516301 5 Li s 105 3.305224 6 Li pz - 127 3.263092 7 Li s 103 -3.141403 6 Li px - 101 -2.303210 6 Li pz 75 -2.225308 5 Li py - 76 2.230114 5 Li pz 132 -2.215061 7 Li px + 73 12.011318 5 Li s 131 -12.062829 7 Li s + 69 -3.511749 5 Li s 105 3.341258 6 Li pz + 127 3.265328 7 Li s 103 -3.187219 6 Li px + 101 -2.306262 6 Li pz 75 -2.277503 5 Li py + 76 2.245611 5 Li pz 133 2.251907 7 Li py - Vector 51 Occ=0.000000D+00 E= 3.565059D-02 - MO Center= -7.1D-01, -7.8D-01, -6.1D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.569318D-02 + MO Center= -7.0D-01, -7.8D-01, -6.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.970358 1 Li s 131 -10.255325 7 Li s - 102 -9.754418 6 Li s 73 -9.213246 5 Li s - 10 -9.044596 1 Li s 33 5.577007 2 H s - 53 5.521944 4 H s 16 2.926515 1 Li py - 17 2.869412 1 Li pz 15 2.620767 1 Li px + 14 29.726674 1 Li s 131 -10.868711 7 Li s + 73 -9.823981 5 Li s 10 -8.854557 1 Li s + 102 -8.267537 6 Li s 33 5.634974 2 H s + 53 5.575305 4 H s 16 2.951781 1 Li py + 17 2.803345 1 Li pz 15 2.552656 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.722222D-02 - MO Center= -5.9D-01, 1.4D-01, -7.8D-01, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 3.751059D-02 + MO Center= -5.8D-01, 1.5D-01, -8.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.271575 5 Li s 131 -19.097241 7 Li s - 17 4.818250 1 Li pz 15 -4.736061 1 Li px - 53 -3.458307 4 H s 74 -3.407919 5 Li px - 134 3.379841 7 Li pz 33 3.015515 2 H s - 127 2.874150 7 Li s 69 -2.648844 5 Li s + 73 19.131071 5 Li s 131 -18.908561 7 Li s + 17 4.768062 1 Li pz 15 -4.692595 1 Li px + 53 -3.498927 4 H s 74 -3.429420 5 Li px + 134 3.383122 7 Li pz 33 2.982068 2 H s + 127 2.827875 7 Li s 75 -2.577466 5 Li py - Vector 53 Occ=0.000000D+00 E= 3.874228D-02 - MO Center= 1.9D-01, -7.8D-01, 2.5D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.878559D-02 + MO Center= 1.8D-01, -6.5D-01, 2.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.436532 1 Li s 73 -6.441721 5 Li s - 131 -5.163580 7 Li s 102 -3.388084 6 Li s - 98 -3.262484 6 Li s 69 2.876377 5 Li s - 127 2.726085 7 Li s 100 -2.224326 6 Li py - 15 2.161709 1 Li px 33 -2.104430 2 H s + 14 12.290652 1 Li s 73 -5.868049 5 Li s + 131 -4.305951 7 Li s 98 -3.514550 6 Li s + 69 2.954906 5 Li s 127 2.767327 7 Li s + 33 -2.437920 2 H s 100 -2.249032 6 Li py + 53 -2.217589 4 H s 104 1.962609 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.216860D-02 - MO Center= -4.9D-01, -7.5D-01, -4.9D-01, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.240432D-02 + MO Center= -5.1D-01, -7.4D-01, -5.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.675997 1 Li s 10 -14.208137 1 Li s - 131 -7.526322 7 Li s 73 -7.342084 5 Li s - 102 -7.270597 6 Li s 127 5.878244 7 Li s - 69 5.844827 5 Li s 98 5.225373 6 Li s - 33 -4.173697 2 H s 53 -4.150886 4 H s + 14 27.861202 1 Li s 10 -13.643308 1 Li s + 102 -12.761777 6 Li s 131 -7.377786 7 Li s + 73 -7.124998 5 Li s 98 5.618343 6 Li s + 127 5.214744 7 Li s 69 5.163118 5 Li s + 33 -4.017877 2 H s 53 -3.973942 4 H s - Vector 55 Occ=0.000000D+00 E= 5.588010D-02 - MO Center= -9.4D-01, -2.1D-01, -9.8D-01, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.579219D-02 + MO Center= -9.0D-01, -1.7D-01, -9.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.755819 1 Li s 102 -22.588083 6 Li s - 69 -5.553107 5 Li s 127 -5.268432 7 Li s - 15 4.356040 1 Li px 17 4.357702 1 Li pz - 10 4.297595 1 Li s 105 3.682391 6 Li pz - 103 3.582697 6 Li px 12 3.512445 1 Li py + 102 -22.488815 6 Li s 14 22.130845 1 Li s + 69 -6.368868 5 Li s 10 6.125888 1 Li s + 127 -6.082224 7 Li s 15 4.120131 1 Li px + 17 4.119146 1 Li pz 12 3.726189 1 Li py + 105 3.668347 6 Li pz 103 3.569780 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.818083D-02 - MO Center= -2.9D-01, -8.0D-01, -2.2D-01, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 5.804935D-02 + MO Center= -3.1D-01, -7.7D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.818892 5 Li s 131 -6.804509 7 Li s - 33 -3.799706 2 H s 53 3.329158 4 H s - 132 -2.148119 7 Li px 76 2.117773 5 Li pz - 14 -2.028372 1 Li s 102 1.959289 6 Li s - 127 1.800701 7 Li s 13 1.769046 1 Li pz + 131 -7.153610 7 Li s 73 7.019002 5 Li s + 33 -3.903496 2 H s 53 3.309082 4 H s + 132 -2.213680 7 Li px 76 2.163556 5 Li pz + 102 1.992641 6 Li s 127 1.974381 7 Li s + 14 -1.907015 1 Li s 13 1.727203 1 Li pz - Vector 57 Occ=0.000000D+00 E= 6.662287D-02 - MO Center= -3.8D-01, -2.8D-01, -3.8D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 6.676094D-02 + MO Center= -3.9D-01, -2.9D-01, -4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.581234 7 Li s 73 8.507126 5 Li s - 69 -5.934594 5 Li s 127 5.915577 7 Li s - 33 -3.991443 2 H s 53 3.990903 4 H s - 15 -2.969373 1 Li px 17 2.857919 1 Li pz - 13 -2.392416 1 Li pz 11 2.322588 1 Li px + 131 -8.528728 7 Li s 73 8.385669 5 Li s + 69 -5.952495 5 Li s 127 5.929488 7 Li s + 33 -4.069460 2 H s 53 3.959913 4 H s + 15 -2.948359 1 Li px 17 2.825844 1 Li pz + 13 -2.392439 1 Li pz 11 2.316567 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.859779D-02 - MO Center= 7.5D-02, -1.3D-02, 4.2D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.853060D-02 + MO Center= 1.8D-01, 2.1D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.401731 6 Li s 53 -6.701467 4 H s - 33 -6.464793 2 H s 98 4.576272 6 Li s - 43 3.850783 3 H s 150 -3.499189 8 H s - 73 -3.475303 5 Li s 131 -3.101131 7 Li s - 42 -1.524151 3 H s 149 1.436318 8 H s + 102 14.140549 6 Li s 14 -6.940291 1 Li s + 53 -5.338779 4 H s 33 -4.977492 2 H s + 98 4.401590 6 Li s 43 4.298567 3 H s + 73 -3.896872 5 Li s 150 -3.874161 8 H s + 131 -3.270242 7 Li s 103 -1.944617 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.117169D-02 - MO Center= -2.3D-01, 3.1D-02, -1.9D-01, r^2= 2.3D+01 + Vector 59 Occ=0.000000D+00 E= 7.156723D-02 + MO Center= -3.8D-01, -4.5D-01, -3.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.339323 6 Li s 14 -22.668399 1 Li s - 33 4.022892 2 H s 53 3.880325 4 H s - 103 -3.882520 6 Li px 105 -3.826530 6 Li pz - 43 2.963903 3 H s 150 -2.665590 8 H s - 127 -2.620383 7 Li s 17 -2.556518 1 Li pz + 102 -21.654454 6 Li s 14 20.877907 1 Li s + 33 -5.795980 2 H s 53 -5.729382 4 H s + 103 3.383930 6 Li px 105 3.331351 6 Li pz + 127 2.513682 7 Li s 69 2.336625 5 Li s + 17 2.197441 1 Li pz 15 2.151742 1 Li px - Vector 60 Occ=0.000000D+00 E= 9.643072D-02 - MO Center= 2.4D-01, -7.2D-01, 2.4D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.611871D-02 + MO Center= 2.5D-01, -7.3D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.787483 1 Li s 102 -7.461770 6 Li s - 98 -6.813574 6 Li s 10 4.591820 1 Li s - 131 -4.325703 7 Li s 73 -4.266663 5 Li s - 99 2.317619 6 Li px 101 2.297024 6 Li pz - 53 2.011954 4 H s 15 1.980363 1 Li px + 14 16.649771 1 Li s 102 -7.344802 6 Li s + 98 -6.712918 6 Li s 10 4.411657 1 Li s + 131 -4.319333 7 Li s 73 -4.262920 5 Li s + 99 2.295839 6 Li px 101 2.275164 6 Li pz + 15 1.973557 1 Li px 16 1.965857 1 Li py - Vector 61 Occ=0.000000D+00 E= 1.185674D-01 - MO Center= -1.9D-01, -3.3D-01, -2.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.184496D-01 + MO Center= -1.9D-01, -3.4D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.398190 1 Li s 102 -2.862502 6 Li s - 85 -0.796929 5 Li dxz 143 -0.799169 7 Li dxz - 32 0.761632 2 H s 127 0.762184 7 Li s - 52 0.735014 4 H s 94 -0.738565 6 Li s - 69 0.727237 5 Li s 123 -0.718550 7 Li s + 14 3.626188 1 Li s 102 -2.989709 6 Li s + 85 -0.798576 5 Li dxz 143 -0.800919 7 Li dxz + 32 0.786153 2 H s 94 -0.772053 6 Li s + 52 0.762132 4 H s 123 -0.748535 7 Li s + 65 -0.743575 5 Li s 127 0.738760 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.259545D-01 - MO Center= -3.4D-01, 6.6D-02, -3.1D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.263492D-01 + MO Center= -3.3D-01, 7.6D-02, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.985254 4 H s 32 0.952749 2 H s - 83 -0.451206 5 Li dxx 146 0.448337 7 Li dzz - 142 -0.414340 7 Li dxy 11 -0.404481 1 Li px - 13 0.402878 1 Li pz 33 -0.400283 2 H s - 87 0.396335 5 Li dyz 84 0.381875 5 Li dxy + 52 -0.968816 4 H s 32 0.935654 2 H s + 83 -0.448891 5 Li dxx 146 0.447767 7 Li dzz + 142 -0.425297 7 Li dxy 11 -0.414117 1 Li px + 13 0.405332 1 Li pz 87 0.404402 5 Li dyz + 145 -0.384735 7 Li dyz 84 0.379847 5 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.295474D-01 - MO Center= -4.5D-01, -5.5D-01, -4.5D-01, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.294699D-01 + MO Center= -4.3D-01, -5.5D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.170936 1 Li s 98 -2.501212 6 Li s - 127 -2.242524 7 Li s 69 -2.207568 5 Li s - 33 1.749479 2 H s 53 1.535488 4 H s - 11 1.183555 1 Li px 6 -1.143566 1 Li s - 13 1.138377 1 Li pz 43 0.939201 3 H s + 10 4.987659 1 Li s 98 -2.404585 6 Li s + 127 -2.180466 7 Li s 69 -2.147054 5 Li s + 33 1.750314 2 H s 53 1.534135 4 H s + 11 1.150350 1 Li px 6 -1.121340 1 Li s + 13 1.107928 1 Li pz 43 0.957941 3 H s - Vector 64 Occ=0.000000D+00 E= 1.393472D-01 + Vector 64 Occ=0.000000D+00 E= 1.397424D-01 MO Center= 1.1D-01, -7.3D-01, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.876963 4 H s 33 4.849098 2 H s - 131 1.385421 7 Li s 73 -1.371555 5 Li s - 69 1.105817 5 Li s 127 -1.029905 7 Li s - 95 0.738446 6 Li px 97 -0.730957 6 Li pz - 116 0.702806 6 Li dyz 113 -0.687319 6 Li dxy + 53 -4.995082 4 H s 33 4.969533 2 H s + 131 1.439128 7 Li s 73 -1.425778 5 Li s + 69 1.129703 5 Li s 127 -1.058424 7 Li s + 95 0.758965 6 Li px 97 -0.752584 6 Li pz + 116 0.702517 6 Li dyz 113 -0.687168 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.698107D-01 - MO Center= -7.6D-02, -5.3D-01, -2.1D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.698311D-01 + MO Center= -7.8D-02, -5.2D-01, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.460159 2 H s 53 -2.342202 4 H s - 73 -0.942853 5 Li s 131 0.834119 7 Li s - 84 -0.704943 5 Li dxy 145 0.698413 7 Li dyz - 123 -0.608835 7 Li s 142 0.600680 7 Li dxy - 87 -0.585149 5 Li dyz 144 -0.585215 7 Li dyy + 33 2.546628 2 H s 53 -2.418170 4 H s + 73 -0.976448 5 Li s 131 0.862420 7 Li s + 84 -0.714089 5 Li dxy 145 0.707477 7 Li dyz + 123 -0.636476 7 Li s 142 0.609067 7 Li dxy + 65 0.600573 5 Li s 87 -0.593748 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.742841D-01 - MO Center= -2.0D-02, -6.5D-01, -7.6D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.746771D-01 + MO Center= -1.3D-02, -6.5D-01, -7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.123045 1 Li s 14 3.786600 1 Li s - 53 3.063746 4 H s 33 3.002030 2 H s - 69 -2.936148 5 Li s 127 -2.938006 7 Li s - 131 -2.849154 7 Li s 73 -2.783788 5 Li s - 98 -2.209917 6 Li s 102 2.178970 6 Li s + 10 5.023900 1 Li s 14 3.831889 1 Li s + 53 3.270474 4 H s 33 3.203192 2 H s + 69 -2.999684 5 Li s 127 -3.000266 7 Li s + 131 -2.912215 7 Li s 73 -2.845599 5 Li s + 98 -2.283591 6 Li s 102 2.276020 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.909351D-01 - MO Center= -3.5D-01, 4.2D-02, -3.5D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.918813D-01 + MO Center= -3.4D-01, 4.4D-02, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.180963 5 Li s 131 -3.109043 7 Li s - 33 -2.837319 2 H s 53 2.742655 4 H s - 85 -1.010203 5 Li dxz 143 0.996878 7 Li dxz - 15 -0.898782 1 Li px 17 0.895750 1 Li pz - 123 0.823483 7 Li s 65 -0.806173 5 Li s + 73 -3.326441 5 Li s 131 3.251578 7 Li s + 33 3.031500 2 H s 53 -2.931754 4 H s + 85 1.009822 5 Li dxz 143 -0.995769 7 Li dxz + 15 0.904278 1 Li px 17 -0.899382 1 Li pz + 123 -0.881182 7 Li s 65 0.862015 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.056143D-01 - MO Center= -2.0D-01, -6.6D-01, -2.2D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.055372D-01 + MO Center= -1.7D-01, -6.7D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.916731 2 H s 53 -2.802197 4 H s - 145 0.977192 7 Li dyz 84 -0.971796 5 Li dxy - 101 -0.807471 6 Li pz 9 -0.800769 1 Li pz - 99 0.786486 6 Li px 7 0.773739 1 Li px - 73 -0.775017 5 Li s 131 0.748421 7 Li s + 33 3.023987 2 H s 53 -2.912000 4 H s + 145 0.970166 7 Li dyz 84 -0.964737 5 Li dxy + 73 -0.815651 5 Li s 9 -0.807083 1 Li pz + 101 -0.807347 6 Li pz 99 0.788293 6 Li px + 131 0.788483 7 Li s 7 0.777272 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.140710D-01 + Vector 69 Occ=0.000000D+00 E= 2.152313D-01 MO Center= -4.2D-01, -7.8D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.756862 1 Li s 10 4.583118 1 Li s - 102 -2.778675 6 Li s 69 -2.584649 5 Li s - 127 -2.582054 7 Li s 11 1.447133 1 Li px - 13 1.432738 1 Li pz 53 1.180109 4 H s - 6 -1.158277 1 Li s 33 1.154239 2 H s + 14 4.729413 1 Li s 10 4.512368 1 Li s + 102 -2.804660 6 Li s 69 -2.663012 5 Li s + 127 -2.655740 7 Li s 11 1.425859 1 Li px + 13 1.413019 1 Li pz 53 1.262503 4 H s + 33 1.223909 2 H s 6 -1.160608 1 Li s - Vector 70 Occ=0.000000D+00 E= 2.189947D-01 - MO Center= 5.9D-03, -9.2D-01, 1.2D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.192141D-01 + MO Center= 7.8D-03, -9.1D-01, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.409457 4 H s 33 3.340842 2 H s - 102 2.613144 6 Li s 94 -2.140796 6 Li s - 69 -1.818606 5 Li s 127 -1.823833 7 Li s - 98 -1.642544 6 Li s 131 -1.462216 7 Li s - 73 -1.441227 5 Li s 95 1.373013 6 Li px + 53 3.628393 4 H s 33 3.563242 2 H s + 102 2.715799 6 Li s 94 -2.212266 6 Li s + 69 -1.851137 5 Li s 127 -1.855610 7 Li s + 98 -1.741852 6 Li s 131 -1.541318 7 Li s + 73 -1.525195 5 Li s 95 1.393936 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.256423D-01 - MO Center= 4.4D-01, -1.1D+00, 3.9D-01, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.257453D-01 + MO Center= 4.6D-01, -1.1D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.699954 6 Li s 102 -3.801713 6 Li s - 33 -2.958240 2 H s 53 -2.523338 4 H s - 73 2.529353 5 Li s 131 2.180685 7 Li s - 99 -1.195371 6 Li px 101 -1.186607 6 Li pz - 115 -1.109414 6 Li dyy 14 -1.074138 1 Li s + 98 5.769605 6 Li s 102 -3.845921 6 Li s + 33 -3.160642 2 H s 53 -2.767360 4 H s + 73 2.583796 5 Li s 131 2.275169 7 Li s + 14 -1.203540 1 Li s 99 -1.200715 6 Li px + 101 -1.191654 6 Li pz 94 1.121603 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.295221D-01 - MO Center= -8.2D-01, -1.2D+00, -7.9D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.300090D-01 + MO Center= -8.2D-01, -1.3D+00, -7.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.083846 4 H s 33 -2.737961 2 H s - 131 -2.645480 7 Li s 52 2.414934 4 H s - 73 2.385894 5 Li s 32 -2.321476 2 H s - 127 1.413914 7 Li s 29 1.289787 1 Li dzz - 24 -1.281370 1 Li dxx 69 -1.276388 5 Li s + 53 3.150844 4 H s 33 -2.816960 2 H s + 131 -2.628881 7 Li s 52 2.420108 4 H s + 73 2.395865 5 Li s 32 -2.317138 2 H s + 127 1.432970 7 Li s 69 -1.308899 5 Li s + 29 1.300642 1 Li dzz 24 -1.293656 1 Li dxx - Vector 73 Occ=0.000000D+00 E= 2.524160D-01 - MO Center= 6.5D-02, -9.5D-01, 7.2D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.520308D-01 + MO Center= 5.9D-02, -9.4D-01, 6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.518092 1 Li s 33 4.636055 2 H s - 53 4.574480 4 H s 98 -4.365326 6 Li s - 10 -3.216827 1 Li s 73 -2.743790 5 Li s - 102 -2.708214 6 Li s 131 -2.621745 7 Li s - 6 -2.317485 1 Li s 32 2.295947 2 H s + 14 8.563774 1 Li s 33 4.756616 2 H s + 53 4.697737 4 H s 98 -4.328020 6 Li s + 10 -3.319578 1 Li s 73 -2.795864 5 Li s + 131 -2.672510 7 Li s 102 -2.632344 6 Li s + 32 2.377663 2 H s 6 -2.349260 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.656624D-01 - MO Center= 3.4D-01, -7.1D-01, 2.7D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.660957D-01 + MO Center= 3.5D-01, -7.0D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.858408 5 Li s 127 -2.817701 7 Li s - 53 -2.435943 4 H s 131 2.370768 7 Li s - 73 -2.239419 5 Li s 33 2.158892 2 H s - 52 -1.595170 4 H s 32 1.453129 2 H s - 87 -1.443222 5 Li dyz 142 1.382120 7 Li dxy + 69 2.925560 5 Li s 127 -2.878866 7 Li s + 53 -2.529591 4 H s 131 2.471238 7 Li s + 73 -2.340674 5 Li s 33 2.245301 2 H s + 52 -1.694152 4 H s 32 1.542561 2 H s + 87 -1.469439 5 Li dyz 142 1.403682 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.807389D-01 - MO Center= -4.8D-01, -9.4D-01, -4.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.804732D-01 + MO Center= -4.2D-01, -9.5D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.912470 1 Li s 10 -3.800555 1 Li s - 98 2.665856 6 Li s 73 -2.530800 5 Li s - 131 -2.409177 7 Li s 32 2.224899 2 H s - 52 2.136552 4 H s 33 1.684080 2 H s - 53 1.630428 4 H s 27 1.308806 1 Li dyy + 14 4.975157 1 Li s 10 -4.115215 1 Li s + 98 2.776118 6 Li s 32 2.432718 2 H s + 73 -2.360099 5 Li s 52 2.327959 4 H s + 131 -2.212018 7 Li s 33 1.958117 2 H s + 53 1.889257 4 H s 27 1.298492 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.831118D-01 - MO Center= -2.0D-01, -6.8D-01, -1.5D-01, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.832608D-01 + MO Center= -2.7D-01, -6.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.388021 1 Li s 102 -5.736658 6 Li s - 10 4.100992 1 Li s 33 -3.328779 2 H s - 53 -3.187750 4 H s 32 -2.791551 2 H s - 52 -2.610196 4 H s 94 2.416080 6 Li s - 123 2.027825 7 Li s 65 1.894918 5 Li s + 14 7.705706 1 Li s 102 -5.647501 6 Li s + 10 3.795845 1 Li s 33 -3.186678 2 H s + 53 -3.039607 4 H s 32 -2.664823 2 H s + 52 -2.482169 4 H s 94 2.375115 6 Li s + 123 2.037388 7 Li s 65 1.904403 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.087396D-01 - MO Center= 3.8D-01, -6.8D-01, 3.9D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.089185D-01 + MO Center= 3.9D-01, -6.8D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.600784 6 Li s 14 10.968354 1 Li s - 10 -6.121372 1 Li s 94 5.557419 6 Li s - 98 4.935815 6 Li s 95 -4.197108 6 Li px - 97 -4.121790 6 Li pz 7 -3.653823 1 Li px - 9 -3.616682 1 Li pz 6 -3.353413 1 Li s + 102 -11.629679 6 Li s 14 11.083870 1 Li s + 10 -6.123623 1 Li s 94 5.552531 6 Li s + 98 4.945974 6 Li s 95 -4.199792 6 Li px + 97 -4.086992 6 Li pz 7 -3.618210 1 Li px + 9 -3.580973 1 Li pz 6 -3.308427 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.112004D-01 - MO Center= 1.1D-01, -5.9D-01, 1.0D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.101476D-01 + MO Center= 1.2D-01, -5.8D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.923409 4 H s 32 5.846479 2 H s - 131 5.388653 7 Li s 73 -5.308738 5 Li s - 53 -4.479678 4 H s 33 4.362181 2 H s - 97 -3.218424 6 Li pz 123 -3.139672 7 Li s - 65 3.098508 5 Li s 95 3.024968 6 Li px + 52 -6.013521 4 H s 32 5.902799 2 H s + 131 5.447772 7 Li s 73 -5.374487 5 Li s + 53 -4.673488 4 H s 33 4.536760 2 H s + 97 -3.253286 6 Li pz 65 3.157020 5 Li s + 123 -3.165772 7 Li s 95 3.012498 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.259916D-01 - MO Center= -2.0D-01, 8.0D-02, -2.1D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.269312D-01 + MO Center= -2.2D-01, 6.1D-02, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.935052 6 Li s 14 -8.233724 1 Li s - 26 2.416821 1 Li dxz 95 2.241149 6 Li px - 97 2.120776 6 Li pz 7 2.096318 1 Li px - 94 -2.093885 6 Li s 9 2.052828 1 Li pz - 73 -2.056125 5 Li s 131 -1.978601 7 Li s + 102 12.170790 6 Li s 14 -8.405161 1 Li s + 26 2.441273 1 Li dxz 95 2.234233 6 Li px + 7 2.113759 1 Li px 97 2.116631 6 Li pz + 73 -2.081592 5 Li s 9 2.066451 1 Li pz + 94 -2.051882 6 Li s 131 -2.023299 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.465170D-01 - MO Center= -1.6D-01, 5.9D-01, -1.7D-01, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.473133D-01 + MO Center= -1.4D-01, 6.3D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.641466 1 Li s 102 -4.824600 6 Li s - 26 -1.878436 1 Li dxz 52 1.869943 4 H s - 32 1.857055 2 H s 127 -1.531251 7 Li s - 123 -1.394833 7 Li s 69 -1.363690 5 Li s - 98 1.365796 6 Li s 65 -1.229039 5 Li s + 14 6.666242 1 Li s 102 -4.652230 6 Li s + 52 1.853523 4 H s 26 -1.829954 1 Li dxz + 32 1.805218 2 H s 127 -1.578459 7 Li s + 123 -1.429195 7 Li s 98 1.333129 6 Li s + 69 -1.309395 5 Li s 73 -1.294620 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.512299D-01 - MO Center= -5.5D-01, -7.6D-02, -5.2D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.504189D-01 + MO Center= -5.3D-01, -6.5D-02, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.683853 5 Li s 131 -5.633679 7 Li s - 69 -2.603093 5 Li s 127 2.490464 7 Li s - 65 -2.297236 5 Li s 123 2.193254 7 Li s - 25 1.718389 1 Li dxy 28 -1.692486 1 Li dyz - 9 -1.640853 1 Li pz 7 1.603881 1 Li px + 73 5.581836 5 Li s 131 -5.572164 7 Li s + 69 -2.580428 5 Li s 127 2.400095 7 Li s + 65 -2.271407 5 Li s 123 2.098988 7 Li s + 25 1.729827 1 Li dxy 28 -1.685513 1 Li dyz + 9 -1.673656 1 Li pz 7 1.600893 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.644373D-01 - MO Center= -4.0D-01, 3.1D-01, -3.0D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.653276D-01 + MO Center= -4.0D-01, 3.0D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.131024 1 Li s 102 -5.744109 6 Li s - 65 -2.176599 5 Li s 123 -2.150170 7 Li s - 98 1.524921 6 Li s 6 -1.496251 1 Li s - 33 -1.478173 2 H s 53 -1.390509 4 H s - 69 -1.313913 5 Li s 127 -1.254803 7 Li s + 14 6.921589 1 Li s 102 -5.712045 6 Li s + 65 -2.117756 5 Li s 123 -2.116310 7 Li s + 98 1.607427 6 Li s 33 -1.543931 2 H s + 6 -1.495561 1 Li s 53 -1.428916 4 H s + 69 -1.313720 5 Li s 127 -1.262934 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.695505D-01 - MO Center= -1.7D-01, -1.4D-01, -2.7D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.696305D-01 + MO Center= -1.6D-01, -1.4D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.739826 7 Li s 73 4.671928 5 Li s - 32 1.696815 2 H s 52 -1.670119 4 H s - 53 -1.456006 4 H s 33 1.378550 2 H s - 97 -1.294111 6 Li pz 95 1.255297 6 Li px - 76 1.018725 5 Li pz 132 -1.015864 7 Li px + 131 -4.628277 7 Li s 73 4.557336 5 Li s + 32 1.633432 2 H s 52 -1.609888 4 H s + 53 -1.543512 4 H s 33 1.440248 2 H s + 97 -1.269408 6 Li pz 95 1.215524 6 Li px + 76 1.006549 5 Li pz 132 -1.000193 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.785998D-01 - MO Center= 1.5D-01, 7.3D-01, 1.3D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.780075D-01 + MO Center= 1.3D-01, 9.9D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.302774 6 Li s 69 -2.432154 5 Li s - 127 -2.396718 7 Li s 65 -1.942404 5 Li s - 131 -1.914457 7 Li s 123 -1.877356 7 Li s - 73 -1.712488 5 Li s 94 1.612814 6 Li s - 43 1.555416 3 H s 32 -1.341077 2 H s + 102 4.328077 6 Li s 69 -2.488067 5 Li s + 127 -2.443719 7 Li s 131 -2.320804 7 Li s + 73 -2.080481 5 Li s 65 -1.996138 5 Li s + 123 -1.917121 7 Li s 43 1.649121 3 H s + 94 1.406109 6 Li s 32 -1.255347 2 H s - Vector 85 Occ=0.000000D+00 E= 3.846272D-01 - MO Center= -3.9D-01, 1.0D-01, -3.0D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.848882D-01 + MO Center= -3.9D-01, 8.3D-02, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.054493 7 Li s 73 4.847717 5 Li s - 65 -2.036502 5 Li s 123 2.011606 7 Li s - 17 1.251140 1 Li pz 69 -1.218611 5 Li s - 15 -1.179731 1 Li px 127 1.128966 7 Li s - 33 1.022085 2 H s 52 0.976008 4 H s + 131 -5.185883 7 Li s 73 4.958613 5 Li s + 65 -2.090119 5 Li s 123 2.073225 7 Li s + 17 1.280395 1 Li pz 69 -1.242408 5 Li s + 15 -1.197845 1 Li px 127 1.173334 7 Li s + 33 1.097563 2 H s 53 -1.066766 4 H s - Vector 86 Occ=0.000000D+00 E= 3.905600D-01 - MO Center= -3.3D-03, 3.5D-01, -1.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.899107D-01 + MO Center= 1.4D-02, 2.4D-02, -8.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.980007 1 Li s 73 -5.014546 5 Li s - 131 -4.792810 7 Li s 94 -2.420745 6 Li s - 98 -2.114219 6 Li s 112 1.479370 6 Li dxx - 117 1.485848 6 Li dzz 16 1.421428 1 Li py - 115 1.319484 6 Li dyy 43 0.998997 3 H s + 14 10.691453 1 Li s 73 -5.096797 5 Li s + 131 -4.815136 7 Li s 94 -2.600159 6 Li s + 98 -2.128109 6 Li s 112 1.669481 6 Li dxx + 117 1.671586 6 Li dzz 16 1.482084 1 Li py + 115 1.460479 6 Li dyy 7 -1.090357 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.994927D-01 - MO Center= -1.1D-01, -1.6D+00, -1.4D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.993250D-01 + MO Center= -5.9D-02, -1.6D+00, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.082837 1 Li s 10 -5.969804 1 Li s - 6 -4.761398 1 Li s 131 -4.282414 7 Li s - 73 -4.210663 5 Li s 127 2.732361 7 Li s - 69 2.686836 5 Li s 112 2.174699 6 Li dxx - 117 2.141936 6 Li dzz 33 -2.126348 2 H s + 14 9.576614 1 Li s 10 -6.074821 1 Li s + 6 -4.881914 1 Li s 131 -3.852875 7 Li s + 73 -3.806891 5 Li s 127 2.655903 7 Li s + 69 2.619821 5 Li s 53 -2.186279 4 H s + 33 -2.167018 2 H s 27 2.017333 1 Li dyy - Vector 88 Occ=0.000000D+00 E= 4.043792D-01 - MO Center= 6.7D-01, -9.0D-01, 9.2D-02, r^2= 8.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.052672D-01 + MO Center= 4.4D-01, -9.2D-01, -3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.329840 7 Li s 73 -1.910817 5 Li s - 33 1.527930 2 H s 53 -1.272426 4 H s - 9 0.954292 1 Li pz 127 -0.952556 7 Li s - 87 -0.906972 5 Li dyz 102 -0.852582 6 Li s - 101 -0.812933 6 Li pz 7 -0.778769 1 Li px + 102 2.546443 6 Li s 131 -2.314071 7 Li s + 98 -1.789650 6 Li s 94 -1.693766 6 Li s + 33 -1.229319 2 H s 127 1.201019 7 Li s + 115 1.017534 6 Li dyy 9 -0.941360 1 Li pz + 101 0.891836 6 Li pz 112 0.770679 6 Li dxx - Vector 89 Occ=0.000000D+00 E= 4.052510D-01 - MO Center= -2.4D-01, -9.6D-01, 3.8D-01, r^2= 9.0D+00 + Vector 89 Occ=0.000000D+00 E= 4.059674D-01 + MO Center= -4.9D-02, -9.0D-01, 7.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.904689 6 Li s 98 -2.036056 6 Li s - 94 -1.731536 6 Li s 73 -1.501381 5 Li s - 6 1.224461 1 Li s 10 1.229523 1 Li s - 14 -1.122966 1 Li s 99 0.939056 6 Li px - 115 0.918003 6 Li dyy 53 -0.874465 4 H s + 73 2.825428 5 Li s 53 1.716787 4 H s + 131 -1.687032 7 Li s 33 -1.214862 2 H s + 69 -1.151603 5 Li s 7 1.104478 1 Li px + 102 -0.991426 6 Li s 142 -0.868906 7 Li dxy + 99 -0.824061 6 Li px 68 -0.795372 5 Li pz - Vector 90 Occ=0.000000D+00 E= 4.204018D-01 - MO Center= 2.0D-02, -3.0D-01, -2.3D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.200643D-01 + MO Center= 3.5D-02, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.867448 2 H s 52 -2.830310 4 H s - 95 2.783171 6 Li px 97 -2.791234 6 Li pz - 33 1.595408 2 H s 53 -1.561509 4 H s - 112 -1.456825 6 Li dxx 117 1.427159 6 Li dzz - 66 -1.062174 5 Li px 126 1.033949 7 Li pz + 32 2.818844 2 H s 52 -2.772789 4 H s + 95 2.767017 6 Li px 97 -2.780518 6 Li pz + 33 1.762169 2 H s 53 -1.724204 4 H s + 112 -1.456493 6 Li dxx 117 1.428742 6 Li dzz + 66 -1.078661 5 Li px 126 1.054706 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.337935D-01 - MO Center= 5.5D-01, -1.3D+00, 5.4D-01, r^2= 7.9D+00 + Vector 91 Occ=0.000000D+00 E= 4.336210D-01 + MO Center= 5.1D-01, -1.2D+00, 5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.663969 4 H s 32 2.589694 2 H s - 102 -1.995933 6 Li s 14 1.690890 1 Li s - 94 -1.532904 6 Li s 97 1.528607 6 Li pz - 95 1.455098 6 Li px 96 1.411337 6 Li py - 92 -1.053463 6 Li py 124 -1.028631 7 Li px + 52 2.664566 4 H s 32 2.594800 2 H s + 14 2.279153 1 Li s 102 -2.021257 6 Li s + 94 -1.603971 6 Li s 97 1.573817 6 Li pz + 95 1.499572 6 Li px 96 1.408628 6 Li py + 10 -1.145953 1 Li s 124 -1.047138 7 Li px - Vector 92 Occ=0.000000D+00 E= 4.399288D-01 - MO Center= -7.7D-01, -8.1D-01, -7.3D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.403836D-01 + MO Center= -7.7D-01, -7.9D-01, -7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.484761 1 Li s 26 2.756850 1 Li dxz - 8 -2.735492 1 Li py 102 -2.672526 6 Li s - 73 -1.788093 5 Li s 131 -1.776847 7 Li s - 126 -1.612577 7 Li pz 66 -1.569423 5 Li px - 32 -1.553761 2 H s 114 -1.501937 6 Li dxz + 14 6.068729 1 Li s 26 2.752889 1 Li dxz + 8 -2.711112 1 Li py 102 -2.580311 6 Li s + 32 -1.784401 2 H s 52 -1.702487 4 H s + 126 -1.642501 7 Li pz 73 -1.631892 5 Li s + 131 -1.629531 7 Li s 66 -1.594226 5 Li px - Vector 93 Occ=0.000000D+00 E= 4.506154D-01 - MO Center= -5.2D-01, -1.1D+00, -7.2D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.508855D-01 + MO Center= -5.3D-01, -1.1D+00, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.962207 1 Li s 32 2.474972 2 H s - 52 2.311332 4 H s 24 2.220000 1 Li dxx - 29 2.078340 1 Li dzz 131 -2.047348 7 Li s - 10 -1.986831 1 Li s 67 1.947031 5 Li py - 73 -1.809633 5 Li s 95 1.780152 6 Li px + 14 3.109115 1 Li s 32 2.279669 2 H s + 24 2.222256 1 Li dxx 52 2.155897 4 H s + 29 2.122146 1 Li dzz 131 -2.101299 7 Li s + 10 -1.996981 1 Li s 73 -1.936825 5 Li s + 67 1.842101 5 Li py 95 1.775482 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.534181D-01 - MO Center= -4.6D-01, -2.3D-01, -2.5D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.552186D-01 + MO Center= -4.4D-01, -1.9D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.077065 1 Li pz 7 3.845108 1 Li px - 126 -2.523234 7 Li pz 28 -2.443230 1 Li dyz - 25 2.410123 1 Li dxy 146 2.408279 7 Li dzz - 66 2.377994 5 Li px 125 -2.288364 7 Li py - 83 -2.247848 5 Li dxx 33 -2.110056 2 H s + 9 -4.039557 1 Li pz 7 3.853667 1 Li px + 126 -2.531935 7 Li pz 28 -2.460722 1 Li dyz + 25 2.428715 1 Li dxy 66 2.429904 5 Li px + 146 2.415629 7 Li dzz 125 -2.319877 7 Li py + 83 -2.306074 5 Li dxx 67 2.219790 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.797285D-01 - MO Center= -3.5D-01, 5.7D-02, -3.0D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.796427D-01 + MO Center= -3.4D-01, 2.2D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.959760 1 Li dxx 29 2.969519 1 Li dzz - 9 2.942232 1 Li pz 7 2.913133 1 Li px - 32 -2.505173 2 H s 52 -2.302188 4 H s - 95 2.226282 6 Li px 97 2.201767 6 Li pz - 114 -2.124648 6 Li dxz 42 1.878278 3 H s + 24 2.856347 1 Li dxx 29 2.869512 1 Li dzz + 9 2.784556 1 Li pz 7 2.743399 1 Li px + 32 -2.336781 2 H s 52 -2.133351 4 H s + 95 2.135346 6 Li px 97 2.111922 6 Li pz + 42 2.054555 3 H s 114 -1.998285 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.823677D-01 - MO Center= 1.5D-02, -8.5D-01, -6.7D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.839992D-01 + MO Center= -3.1D-03, -9.0D-01, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.484666 4 H s 32 5.302693 2 H s - 67 -1.727143 5 Li py 125 1.691780 7 Li py - 87 -1.490341 5 Li dyz 142 1.463829 7 Li dxy - 68 1.430473 5 Li pz 124 -1.425854 7 Li px - 53 1.332859 4 H s 86 1.317617 5 Li dyy + 52 -5.681927 4 H s 32 5.499963 2 H s + 67 -1.689443 5 Li py 125 1.650567 7 Li py + 87 -1.492342 5 Li dyz 142 1.464236 7 Li dxy + 68 1.436621 5 Li pz 124 -1.431228 7 Li px + 86 1.280282 5 Li dyy 144 -1.237887 7 Li dyy - Vector 97 Occ=0.000000D+00 E= 5.121197D-01 - MO Center= 2.0D-01, -5.1D-01, 2.0D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.115560D-01 + MO Center= 2.0D-01, -5.7D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.130708 2 H s 52 4.034526 4 H s - 102 -3.707061 6 Li s 53 -3.269311 4 H s - 33 -3.241859 2 H s 14 3.005712 1 Li s - 98 2.984474 6 Li s 10 -2.876694 1 Li s - 127 2.513459 7 Li s 69 2.465015 5 Li s + 32 4.377720 2 H s 52 4.281135 4 H s + 102 -3.828667 6 Li s 53 -3.222316 4 H s + 33 -3.192262 2 H s 14 3.131217 1 Li s + 98 2.884882 6 Li s 10 -2.697726 1 Li s + 127 2.468984 7 Li s 69 2.423042 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.398491D-01 + MO Center= 1.4D-01, 9.8D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.978098 6 Li s 14 10.371330 1 Li s + 43 -3.190329 3 H s 95 -3.115597 6 Li px + 97 -3.028130 6 Li pz 150 3.011014 8 H s + 42 2.963513 3 H s 149 -2.971768 8 H s + 112 2.434967 6 Li dxx 7 -2.415771 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.433048D-01 + MO Center= -1.2D-01, 4.2D-01, -1.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.963416 1 Li pz 33 1.922324 2 H s + 7 1.886147 1 Li px 53 -1.833347 4 H s + 32 -1.378545 2 H s 52 1.311557 4 H s + 25 1.225841 1 Li dxy 28 -1.225035 1 Li dyz + 66 1.107327 5 Li px 126 -1.074119 7 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.721580D-01 + MO Center= -5.6D-02, 3.2D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -3.794373 6 Li s 14 3.513559 1 Li s + 6 2.941900 1 Li s 53 2.730085 4 H s + 33 2.704793 2 H s 94 2.132547 6 Li s + 42 1.548214 3 H s 43 -1.399551 3 H s + 10 1.386162 1 Li s 24 -1.349629 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.786089D-01 + MO Center= -2.1D-01, -8.9D-02, -2.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.253376 4 H s 32 2.223023 2 H s + 65 2.190303 5 Li s 73 2.170776 5 Li s + 123 -2.161456 7 Li s 131 -2.163761 7 Li s + 97 -1.569181 6 Li pz 95 1.491741 6 Li px + 88 -1.041765 5 Li dzz 141 1.016491 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.733993D-01 + MO Center= -1.1D-01, 1.7D-01, -1.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.969695 1 Li s 73 -2.913791 5 Li s + 131 -2.926839 7 Li s 94 2.836529 6 Li s + 8 -2.504019 1 Li py 6 2.308492 1 Li s + 29 -2.269800 1 Li dzz 24 -2.239212 1 Li dxx + 27 -2.226962 1 Li dyy 68 1.859559 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.447001D-01 + MO Center= 8.0D-02, -9.3D-01, 9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.215664 2 H s 52 -4.204571 4 H s + 124 -0.893951 7 Li px 68 0.865578 5 Li pz + 97 -0.847289 6 Li pz 95 0.821299 6 Li px + 125 0.773054 7 Li py 67 -0.753720 5 Li py + 24 0.708073 1 Li dxx 29 -0.674071 1 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.557617D-01 + MO Center= 1.7D-01, -7.3D-01, 1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.411672 6 Li s 14 3.272671 1 Li s + 10 2.191245 1 Li s 102 -1.801559 6 Li s + 32 -1.763213 2 H s 52 -1.766206 4 H s + 98 -1.724218 6 Li s 7 -1.205372 1 Li px + 9 -1.131993 1 Li pz 24 -1.055231 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.707229D-01 + MO Center= -6.0D-02, -1.1D+00, -1.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.088941 1 Li pz 7 1.995109 1 Li px + 53 -1.434206 4 H s 33 1.426322 2 H s + 69 1.294516 5 Li s 127 -1.299169 7 Li s + 29 -1.218987 1 Li dzz 24 1.184283 1 Li dxx + 65 -1.084959 5 Li s 123 1.056948 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.160872D-01 + MO Center= 1.3D-01, 1.0D+00, 1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.534013 1 Li s 32 1.668212 2 H s + 52 1.632425 4 H s 102 -1.364071 6 Li s + 7 -1.239734 1 Li px 9 -1.179774 1 Li pz + 10 -1.121243 1 Li s 98 0.976231 6 Li s + 123 -0.817926 7 Li s 65 -0.811575 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.258852D-01 + MO Center= 2.3D-01, 2.3D+00, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.816058 3 H px 49 -0.803212 3 H pz + 154 -0.787126 8 H px 156 0.770570 8 H pz + 52 -0.740939 4 H s 32 0.712690 2 H s + 112 -0.301097 6 Li dxx 117 0.291337 6 Li dzz + 95 0.287635 6 Li px 97 -0.276352 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.380027D-01 + MO Center= 1.8D-01, 1.5D+00, 1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.075332 4 H s 32 2.023893 2 H s + 98 1.690739 6 Li s 102 -1.678515 6 Li s + 10 -1.476736 1 Li s 33 -1.433050 2 H s + 53 -1.430624 4 H s 65 -1.095937 5 Li s + 123 -1.032021 7 Li s 127 1.036428 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.617809D-01 + MO Center= 1.5D-01, 1.2D+00, 1.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.966043 6 Li s 52 -1.887713 4 H s + 32 -1.779414 2 H s 95 -1.212461 6 Li px + 97 -1.192839 6 Li pz 102 -1.172924 6 Li s + 155 0.918958 8 H py 48 -0.906164 3 H py + 96 0.691198 6 Li py 65 0.658794 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.663402D-01 + MO Center= 2.0D-01, -5.8D-01, 2.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.734638 7 Li s 65 1.622647 5 Li s + 32 1.273067 2 H s 52 -0.978669 4 H s + 142 0.833991 7 Li dxy 87 -0.817575 5 Li dyz + 146 0.719303 7 Li dzz 83 -0.703879 5 Li dxx + 69 0.619593 5 Li s 112 0.590177 6 Li dxx + + Vector 111 Occ=0.000000D+00 E= 9.295648D-01 + MO Center= 1.5D-01, -4.5D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.011774 6 Li s 123 -1.832390 7 Li s + 65 -1.729437 5 Li s 115 -1.223748 6 Li dyy + 102 1.030967 6 Li s 146 0.827252 7 Li dzz + 98 0.821305 6 Li s 69 -0.803889 5 Li s + 83 0.800410 5 Li dxx 112 -0.797307 6 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.133382D+00 + MO Center= -4.3D-01, 1.9D-01, -3.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.940053 7 Li dyz 78 0.933862 5 Li dxy + 136 -0.569828 7 Li dxy 140 0.545450 7 Li dzz + 77 -0.534860 5 Li dxx 81 0.531614 5 Li dyz + 145 0.498316 7 Li dyz 84 -0.495218 5 Li dxy + 65 0.491063 5 Li s 123 -0.470763 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.139603D+00 + MO Center= -3.1D-01, 2.5D-01, -3.8D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.119164 1 Li s 78 -1.023369 5 Li dxy + 139 -0.996895 7 Li dyz 10 0.970324 1 Li s + 94 -0.632156 6 Li s 79 -0.561266 5 Li dxz + 84 0.552640 5 Li dxy 148 0.550839 8 H s + 69 -0.546619 5 Li s 145 0.543697 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.153782D+00 + MO Center= -4.0D-02, -5.6D-01, 6.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.489279 6 Li s 10 -1.250410 1 Li s + 94 0.942566 6 Li s 137 0.728207 7 Li dxz + 6 0.693410 1 Li s 79 0.669063 5 Li dxz + 107 0.654946 6 Li dxy 110 0.634679 6 Li dyz + 108 0.597776 6 Li dxz 123 0.545325 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.158435D+00 + MO Center= -3.7D-01, 1.6D-01, -2.3D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.503032 7 Li s 65 -1.098304 5 Li s + 137 1.065798 7 Li dxz 33 -1.058367 2 H s + 32 -0.988903 2 H s 79 -0.983315 5 Li dxz + 53 0.858022 4 H s 52 0.767811 4 H s + 95 -0.712887 6 Li px 143 -0.646757 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.159820D+00 + MO Center= 3.0D-01, -1.0D+00, 1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.712484 1 Li s 65 -2.198016 5 Li s + 10 2.107355 1 Li s 123 -2.045913 7 Li s + 98 -1.672882 6 Li s 94 -1.593014 6 Li s + 69 -1.236883 5 Li s 102 1.239924 6 Li s + 27 -1.212117 1 Li dyy 127 -1.160878 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.161411D+00 + MO Center= -4.9D-01, 2.0D-02, -3.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.360116 7 Li s 65 2.289021 5 Li s + 7 -1.104241 1 Li px 9 1.097066 1 Li pz + 145 -0.965406 7 Li dyz 84 0.933674 5 Li dxy + 141 0.902493 7 Li dxx 33 -0.886962 2 H s + 139 0.880559 7 Li dyz 78 -0.856535 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.173090D+00 + MO Center= -2.0D-01, -1.9D-01, -3.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.567674 1 Li s 6 2.190519 1 Li s + 102 -1.989575 6 Li s 94 1.936968 6 Li s + 53 -1.365556 4 H s 33 -1.223157 2 H s + 131 1.048429 7 Li s 27 -0.831341 1 Li dyy + 73 0.810150 5 Li s 127 -0.786855 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.173380D+00 + MO Center= 1.6D-01, -5.0D-01, 2.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.069067 5 Li s 69 1.033662 5 Li s + 73 -0.995363 5 Li s 123 -0.964737 7 Li s + 127 -0.900829 7 Li s 107 0.887532 6 Li dxy + 110 -0.863792 6 Li dyz 131 0.808887 7 Li s + 113 -0.750210 6 Li dxy 116 0.729885 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.181170D+00 + MO Center= 3.3D-01, -9.4D-01, 2.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.522940 6 Li s 65 1.847046 5 Li s + 123 1.684459 7 Li s 14 -1.603780 1 Li s + 33 -1.327094 2 H s 53 -1.327621 4 H s + 115 -1.243305 6 Li dyy 108 1.105630 6 Li dxz + 112 -0.967928 6 Li dxx 117 -0.936114 6 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.189511D+00 + MO Center= 1.9D-01, -1.0D+00, 4.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.805484 6 Li s 98 2.021207 6 Li s + 110 1.167762 6 Li dyz 102 -1.151086 6 Li s + 123 1.074255 7 Li s 6 -0.999149 1 Li s + 107 0.947777 6 Li dxy 116 -0.911125 6 Li dyz + 117 -0.900085 6 Li dzz 73 0.876439 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.190691D+00 + MO Center= 3.0D-01, -6.8D-01, 1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.236338 2 H s 52 -2.086716 4 H s + 65 1.713237 5 Li s 33 1.622100 2 H s + 53 -1.609075 4 H s 123 -1.538034 7 Li s + 131 1.256847 7 Li s 73 -1.144616 5 Li s + 97 -0.984917 6 Li pz 112 -0.853689 6 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.200306D+00 + MO Center= -3.4D-01, -6.3D-01, -5.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.287107 6 Li s 115 -1.523477 6 Li dyy + 117 -1.493296 6 Li dzz 53 1.462666 4 H s + 112 -1.437478 6 Li dxx 33 1.304305 2 H s + 14 1.157144 1 Li s 6 -0.987930 1 Li s + 10 -0.975977 1 Li s 114 0.844400 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.225463D+00 + MO Center= -2.5D-01, -8.7D-01, -4.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.777625 6 Li s 6 -3.017132 1 Li s + 65 -2.574321 5 Li s 123 -2.231676 7 Li s + 98 1.769867 6 Li s 102 -1.292550 6 Li s + 27 1.203301 1 Li dyy 86 1.022521 5 Li dyy + 26 -1.001051 1 Li dxz 115 -0.992378 6 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.230521D+00 + MO Center= -9.0D-01, -1.2D+00, -8.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.918099 5 Li s 123 -1.903041 7 Li s + 33 1.693331 2 H s 53 -1.679226 4 H s + 73 -1.356307 5 Li s 131 1.325764 7 Li s + 22 -0.997409 1 Li dyz 19 0.968958 1 Li dxy + 28 0.916544 1 Li dyz 25 -0.907425 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.233748D+00 + MO Center= 1.2D-01, -7.5D-01, 3.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.685088 7 Li s 65 -2.331757 5 Li s + 146 -1.083934 7 Li dzz 144 -1.061634 7 Li dyy + 83 0.964460 5 Li dxx 135 -0.928438 7 Li dxx + 86 0.910914 5 Li dyy 107 0.873792 6 Li dxy + 141 -0.875787 7 Li dxx 110 -0.858794 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.260405D+00 + MO Center= -6.7D-01, -9.7D-01, -6.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.297951 2 H s 52 1.271499 4 H s + 10 1.222722 1 Li s 19 -1.042269 1 Li dxy + 22 -0.987066 1 Li dyz 14 0.870632 1 Li s + 94 0.751851 6 Li s 112 -0.727157 6 Li dxx + 117 -0.727694 6 Li dzz 95 0.592281 6 Li px + + Vector 128 Occ=0.000000D+00 E= 1.285855D+00 + MO Center= -7.6D-01, -1.1D+00, -7.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.579710 6 Li s 10 -2.621017 1 Li s + 6 -2.098066 1 Li s 20 1.530766 1 Li dxz + 69 1.395100 5 Li s 127 1.394059 7 Li s + 26 -1.244950 1 Li dxz 115 -1.103002 6 Li dyy + 9 -0.996948 1 Li pz 112 -1.001339 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.329534D+00 + MO Center= 2.0D-01, 2.5D+00, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.231620 8 H s 41 6.182953 3 H s + 47 2.801444 3 H px 49 2.775325 3 H pz + 154 2.778520 8 H px 156 2.752526 8 H pz + 14 2.186557 1 Li s 102 -1.822392 6 Li s + 42 1.356835 3 H s 149 -1.261178 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.333055D+00 + MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.232591 5 Li s 28 -1.146395 1 Li dyz + 25 1.130817 1 Li dxy 123 1.130364 7 Li s + 22 1.010594 1 Li dyz 19 -0.994054 1 Li dxy + 9 -0.878582 1 Li pz 7 0.864176 1 Li px + 24 0.669750 1 Li dxx 23 0.661176 1 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.442044D+00 + MO Center= 9.2D-02, -6.6D-01, 8.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.827902 7 Li s 65 5.748994 5 Li s + 146 -2.238675 7 Li dzz 83 -2.205490 5 Li dxx + 141 -2.089886 7 Li dxx 88 -2.066620 5 Li dzz + 144 -1.979201 7 Li dyy 86 -1.956368 5 Li dyy + 6 1.896868 1 Li s 98 -1.323438 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.493401D+00 + MO Center= -3.5D-01, -5.4D-01, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.290198 7 Li s 6 11.158309 1 Li s + 65 10.463998 5 Li s 94 8.535036 6 Li s + 144 -3.850566 7 Li dyy 141 -3.830188 7 Li dxx + 146 -3.720330 7 Li dzz 27 -3.606002 1 Li dyy + 24 -3.577253 1 Li dxx 29 -3.571675 1 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.497712D+00 + MO Center= 1.0D-01, -5.1D-01, -1.7D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.196359 5 Li s 123 -10.157060 7 Li s + 83 -3.901993 5 Li dxx 86 -3.844245 5 Li dyy + 88 -3.813838 5 Li dzz 146 3.566867 7 Li dzz + 144 3.490018 7 Li dyy 141 3.463840 7 Li dxx + 80 -2.144176 5 Li dyy 61 -1.998634 5 Li s + + Vector 134 Occ=0.000000D+00 E= 1.543734D+00 + MO Center= -1.7D-01, -1.6D-01, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.116458 7 Li s 65 11.831915 5 Li s + 141 4.076107 7 Li dxx 144 4.050218 7 Li dyy + 88 -3.976580 5 Li dzz 86 -3.952997 5 Li dyy + 146 3.931660 7 Li dzz 83 -3.828295 5 Li dxx + 140 2.156917 7 Li dzz 77 -2.112824 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.558280D+00 + MO Center= 6.1D-01, -1.1D+00, 5.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.712759 6 Li s 65 -8.584694 5 Li s + 123 -8.386031 7 Li s 112 -7.171651 6 Li dxx + 117 -7.166521 6 Li dzz 115 -6.626829 6 Li dyy + 109 -3.598748 6 Li dyy 6 3.571183 1 Li s + 90 -3.488305 6 Li s 106 -3.180147 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.613809D+00 + MO Center= -7.0D-01, -1.2D+00, -7.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.266824 1 Li s 24 -7.447776 1 Li dxx + 29 -7.442687 1 Li dzz 94 -7.135777 6 Li s + 27 -6.945421 1 Li dyy 65 -6.249456 5 Li s + 123 -6.245083 7 Li s 14 4.081778 1 Li s + 2 -3.610357 1 Li s 21 -3.579978 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.252664D+00 + MO Center= 3.3D-01, 2.8D+00, 3.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.579432 1 Li s 148 2.124341 8 H s + 131 -2.053126 7 Li s 73 -2.033398 5 Li s + 149 -1.382280 8 H s 147 -1.279544 8 H s + 42 -1.015895 3 H s 40 -0.942186 3 H s + 41 0.872032 3 H s 150 0.682882 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.332866D+00 + MO Center= 1.6D-01, 2.8D+00, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.442440 6 Li s 41 3.874966 3 H s + 14 -3.745368 1 Li s 148 -3.398631 8 H s + 42 -2.347016 3 H s 149 1.940673 8 H s + 43 1.857553 3 H s 150 -1.580623 8 H s + 40 -1.264871 3 H s 147 0.927437 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.405498D+00 + MO Center= 2.4D-01, -1.1D+00, 4.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.415116 4 H s 32 3.107040 2 H s + 51 -2.153849 4 H s 31 -1.975026 2 H s + 53 -1.750567 4 H s 33 -1.647760 2 H s + 98 1.308529 6 Li s 50 1.226422 4 H s + 30 1.123423 2 H s 6 0.948939 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.417299D+00 + MO Center= 8.3D-02, -1.1D+00, 2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.696497 2 H s 52 -3.407303 4 H s + 31 -2.175061 2 H s 51 1.989615 4 H s + 30 1.227795 2 H s 33 -1.186106 2 H s + 50 -1.123815 4 H s 53 1.043603 4 H s + 95 0.795556 6 Li px 97 -0.771338 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.205626D+00 + MO Center= 2.4D-01, 2.7D+00, 2.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.631877 8 H s 41 0.621477 3 H s + 44 0.528489 3 H px 46 0.523448 3 H pz + 151 -0.517856 8 H px 153 -0.513521 8 H pz + 14 0.496136 1 Li s 42 -0.490301 3 H s + 73 -0.453252 5 Li s 131 -0.453638 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.524359D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.928228 5 Li s 123 -0.908387 7 Li s + 153 0.638648 8 H pz 151 -0.632052 8 H px + 46 0.558968 3 H pz 44 -0.553556 3 H px + 156 -0.330773 8 H pz 154 0.327999 8 H px + 88 -0.301020 5 Li dzz 49 -0.292633 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.567121D+00 + MO Center= 3.0D-01, 2.6D+00, 3.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.404900 7 Li s 65 1.374764 5 Li s + 152 0.927923 8 H py 45 0.744580 3 H py + 14 -0.649316 1 Li s 141 -0.620905 7 Li dxx + 6 -0.615485 1 Li s 88 -0.615775 5 Li dzz + 146 -0.594838 7 Li dzz 83 -0.579678 5 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.742481D+00 + MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.123265 2 H s 52 -1.122520 4 H s + 35 -0.736130 2 H py 55 0.736021 4 H py + 38 0.513071 2 H py 58 -0.511479 4 H py + 56 0.440922 4 H pz 34 -0.433489 2 H px + 123 -0.409281 7 Li s 131 0.408814 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.765381D+00 + MO Center= 1.6D-01, -9.3D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.045640 6 Li s 32 -0.878305 2 H s + 52 -0.859724 4 H s 10 0.716953 1 Li s + 35 0.698729 2 H py 55 0.697370 4 H py + 102 -0.588278 6 Li s 38 -0.495224 2 H py + 58 -0.492532 4 H py 34 0.445746 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.808530D+00 + MO Center= 2.1D-01, 2.7D+00, 2.2D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.677161 3 H pz 44 0.671632 3 H px + 153 0.601762 8 H pz 151 -0.596726 8 H px + 49 0.496257 3 H pz 47 -0.492023 3 H px + 156 -0.450759 8 H pz 154 0.447292 8 H px + 65 -0.259263 5 Li s 123 0.257677 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.817204D+00 + MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.868557 2 H pz 54 -0.865420 4 H px + 52 -0.671569 4 H s 32 0.666925 2 H s + 39 -0.646980 2 H pz 57 0.643924 4 H px + 9 -0.571162 1 Li pz 7 0.560364 1 Li px + 24 0.327295 1 Li dxx 29 -0.320928 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.826358D+00 + MO Center= 1.8D-01, 2.4D+00, 2.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.945822 3 H py 102 -0.828334 6 Li s + 14 0.797479 1 Li s 152 -0.783459 8 H py + 48 -0.711507 3 H py 155 0.603137 8 H py + 65 0.460096 5 Li s 123 0.448692 7 Li s + 95 -0.406085 6 Li px 97 -0.399888 6 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.839899D+00 + MO Center= 1.4D-01, -8.8D-01, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.496682 1 Li s 14 -1.381281 1 Li s + 123 1.069672 7 Li s 65 1.061464 5 Li s + 52 -0.941648 4 H s 32 -0.934796 2 H s + 54 -0.767883 4 H px 36 -0.756250 2 H pz + 102 0.700884 6 Li s 57 0.599001 4 H px + + Vector 150 Occ=0.000000D+00 E= 4.009829D+00 + MO Center= -5.1D-02, -1.1D+00, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.909888 7 Li s 34 0.880205 2 H px + 37 -0.860782 2 H px 65 0.832134 5 Li s + 56 -0.719014 4 H pz 59 0.705216 4 H pz + 35 -0.539861 2 H py 38 0.533182 2 H py + 55 0.464037 4 H py 58 -0.454303 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.014682D+00 + MO Center= 4.1D-01, -1.2D+00, -2.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.033802 6 Li s 56 0.869872 4 H pz + 59 -0.834725 4 H pz 34 0.701053 2 H px + 37 -0.672134 2 H px 65 -0.661739 5 Li s + 115 -0.525001 6 Li dyy 123 -0.448794 7 Li s + 102 -0.442213 6 Li s 55 -0.436108 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.314049D+00 + MO Center= -1.7D-01, -4.5D-01, -2.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.686472 5 Li s 123 2.632041 7 Li s + 94 2.125275 6 Li s 6 -2.034608 1 Li s + 60 -0.906966 5 Li s 118 -0.886275 7 Li s + 89 -0.755262 6 Li s 61 0.713489 5 Li s + 119 0.697045 7 Li s 1 0.684000 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.335441D+00 + MO Center= -4.2D-01, 2.4D-01, -3.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.427976 7 Li s 65 3.332194 5 Li s + 118 1.168914 7 Li s 60 -1.134904 5 Li s + 119 -0.917177 7 Li s 61 0.889409 5 Li s + 141 0.874585 7 Li dxx 146 0.872196 7 Li dzz + 73 0.865143 5 Li s 131 -0.865467 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.373924D+00 + MO Center= -4.3D-01, -8.3D-01, -4.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.046856 1 Li s 65 1.817663 5 Li s + 123 1.755306 7 Li s 94 -1.386296 6 Li s + 1 -1.095028 1 Li s 14 1.073255 1 Li s + 2 0.888089 1 Li s 27 -0.774659 1 Li dyy + 10 -0.751557 1 Li s 24 -0.733639 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.408380D+00 + MO Center= 2.2D-01, -1.5D+00, 2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.179124 6 Li s 6 2.998005 1 Li s + 89 -1.255778 6 Li s 90 1.054278 6 Li s + 1 -0.958035 1 Li s 106 -0.808871 6 Li dxx + 111 -0.809515 6 Li dzz 115 -0.805509 6 Li dyy + 112 -0.797959 6 Li dxx 117 -0.798589 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.828865D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.609029 8 H s 41 1.590519 3 H s + 14 1.478996 1 Li s 102 -1.418678 6 Li s + 47 0.959800 3 H px 154 0.956466 8 H px + 49 0.950698 3 H pz 156 0.947610 8 H pz + 44 -0.829057 3 H px 151 -0.829826 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.779440D+00 - MO Center= -2.2D+00, 2.4D-01, 1.5D+00, r^2= 1.8D-01 + Vector 1 Occ=1.000000D+00 E=-1.779076D+00 + MO Center= -2.2D+00, 2.4D-01, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586446 7 Li s 119 0.436951 7 Li s + 118 0.586754 7 Li s 119 0.437176 7 Li s + 123 0.074332 7 Li s 73 0.033577 5 Li s + 144 -0.033636 7 Li dyy 146 -0.033447 7 Li dzz + 141 -0.033212 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-1.779403D+00 - MO Center= 1.5D+00, 2.6D-01, -2.3D+00, r^2= 1.8D-01 + Vector 2 Occ=1.000000D+00 E=-1.779004D+00 + MO Center= 1.5D+00, 2.6D-01, -2.3D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586457 5 Li s 61 0.436954 5 Li s + 60 0.586766 5 Li s 61 0.437166 5 Li s + 65 0.074729 5 Li s 131 0.034508 7 Li s + 86 -0.033702 5 Li dyy 83 -0.033438 5 Li dxx + 88 -0.033273 5 Li dzz - Vector 3 Occ=1.000000D+00 E=-1.763978D+00 + Vector 3 Occ=1.000000D+00 E=-1.763930D+00 MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586673 6 Li s 90 0.434474 6 Li s + 89 0.586846 6 Li s 90 0.434617 6 Li s + 94 0.083683 6 Li s 112 -0.041632 6 Li dxx + 117 -0.041621 6 Li dzz 115 -0.036409 6 Li dyy + 98 0.026733 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761315D+00 + Vector 4 Occ=1.000000D+00 E=-1.760686D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.586785 1 Li s 2 0.432921 1 Li s + 1 0.586969 1 Li s 2 0.433046 1 Li s + 6 0.096670 1 Li s 10 0.048651 1 Li s + 24 -0.047020 1 Li dxx 29 -0.047025 1 Li dzz + 27 -0.043847 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.815562D-01 - MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.806514D-01 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248059 3 H s 148 0.242378 8 H s - 42 0.194973 3 H s 149 0.193920 8 H s - 40 0.182383 3 H s 147 0.181717 8 H s + 41 0.248299 3 H s 148 0.242678 8 H s + 42 0.195819 3 H s 149 0.195578 8 H s + 40 0.181426 3 H s 147 0.180760 8 H s + 14 -0.118491 1 Li s 131 0.093486 7 Li s + 73 0.092648 5 Li s 102 -0.062951 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.921459D-01 + Vector 6 Occ=1.000000D+00 E=-2.929078D-01 MO Center= 1.1D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.294396 2 H s 52 0.289364 4 H s - 6 0.190443 1 Li s 94 0.183820 6 Li s - 31 0.170043 2 H s 51 0.167092 4 H s + 32 0.296055 2 H s 52 0.291114 4 H s + 6 0.189999 1 Li s 94 0.181506 6 Li s + 31 0.170295 2 H s 51 0.167404 4 H s + 98 0.126760 6 Li s 33 -0.124732 2 H s + 53 -0.124153 4 H s 30 0.117355 2 H s - Vector 7 Occ=1.000000D+00 E=-2.631448D-01 - MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.630011D-01 + MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.322987 4 H s 32 0.318253 2 H s - 51 -0.191727 4 H s 31 0.189283 2 H s + 52 -0.326172 4 H s 32 0.321469 2 H s + 51 -0.191901 4 H s 31 0.189505 2 H s + 65 -0.138923 5 Li s 123 0.137799 7 Li s + 50 -0.128024 4 H s 30 0.126406 2 H s + 61 0.061665 5 Li s 119 -0.061599 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.576752D-01 - MO Center= -9.4D-01, 8.0D-01, -3.1D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.574650D-01 + MO Center= -9.5D-01, 8.0D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.457473 7 Li s 123 0.417763 7 Li s - 69 0.391947 5 Li s 65 0.368131 5 Li s - 14 0.349232 1 Li s 102 -0.317367 6 Li s - 98 -0.225864 6 Li s 10 0.175100 1 Li s - 124 -0.169542 7 Li px + 127 0.465401 7 Li s 123 0.418112 7 Li s + 69 0.392993 5 Li s 65 0.363750 5 Li s + 14 0.349136 1 Li s 102 -0.321600 6 Li s + 98 -0.222132 6 Li s 10 0.176827 1 Li s + 124 -0.169315 7 Li px 68 -0.147461 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.554266D-01 - MO Center= -1.6D-01, 9.7D-01, -7.6D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.552700D-01 + MO Center= -1.2D-01, 9.7D-01, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.520126 5 Li s 127 -0.469803 7 Li s - 65 0.415290 5 Li s 123 -0.365590 7 Li s - 73 0.315048 5 Li s 131 -0.314957 7 Li s - 53 -0.183961 4 H s 68 -0.177180 5 Li pz - 33 0.167008 2 H s 124 0.155877 7 Li px + 69 0.528320 5 Li s 127 -0.472031 7 Li s + 65 0.415836 5 Li s 123 -0.361486 7 Li s + 73 0.320899 5 Li s 131 -0.320559 7 Li s + 53 -0.189452 4 H s 68 -0.177079 5 Li pz + 33 0.170323 2 H s 124 0.153852 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.437637D-01 - MO Center= 1.4D+00, -1.4D+00, 1.4D+00, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.443685D-01 + MO Center= 1.5D+00, -1.4D+00, 1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.810119 6 Li s 102 0.430824 6 Li s - 6 -0.251169 1 Li s 94 0.250346 6 Li s - 33 -0.243017 2 H s 53 -0.240300 4 H s - 14 -0.221924 1 Li s 43 -0.167551 3 H s - 10 -0.165385 1 Li s + 98 0.832931 6 Li s 102 0.423047 6 Li s + 33 -0.256608 2 H s 94 0.257416 6 Li s + 53 -0.253866 4 H s 6 -0.238416 1 Li s + 14 -0.200711 1 Li s 43 -0.165150 3 H s + 10 -0.150238 1 Li s 150 0.139626 8 H s - Vector 11 Occ=0.000000D+00 E=-1.355885D-01 - MO Center= -5.8D-01, -2.5D+00, -5.8D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.358146D-01 + MO Center= -6.4D-01, -2.5D+00, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.795530 1 Li s 98 0.437969 6 Li s - 10 0.434950 1 Li s 33 -0.342345 2 H s - 53 -0.340142 4 H s 6 0.278849 1 Li s - 73 -0.254595 5 Li s 131 -0.250072 7 Li s - 102 -0.198770 6 Li s 12 -0.186035 1 Li py + 14 0.810560 1 Li s 10 0.443309 1 Li s + 98 0.404404 6 Li s 33 -0.329794 2 H s + 53 -0.327800 4 H s 6 0.287413 1 Li s + 73 -0.254305 5 Li s 131 -0.249524 7 Li s + 102 -0.219592 6 Li s 12 -0.185321 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.094072D-01 - MO Center= -1.2D-01, -7.4D-01, -8.8D-02, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.092748D-01 + MO Center= -1.1D-01, -7.6D-01, -8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.960902 1 Li s 102 -0.611251 6 Li s - 100 -0.390014 6 Li py 98 -0.337565 6 Li s - 130 0.258998 7 Li pz 70 0.252449 5 Li px - 99 -0.211942 6 Li px 101 -0.208072 6 Li pz - 6 -0.164711 1 Li s 129 -0.163357 7 Li py + 14 0.931265 1 Li s 102 -0.587422 6 Li s + 100 -0.404120 6 Li py 98 -0.328216 6 Li s + 130 0.258618 7 Li pz 70 0.251671 5 Li px + 99 -0.217098 6 Li px 101 -0.212559 6 Li pz + 6 -0.164807 1 Li s 129 -0.160683 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.073241D-01 - MO Center= -1.3D-01, -9.1D-02, -6.7D-02, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.072767D-01 + MO Center= -1.1D-01, -9.7D-02, -4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.913268 5 Li s 131 -0.896638 7 Li s - 33 0.597407 2 H s 53 -0.578253 4 H s - 127 -0.465807 7 Li s 69 0.457609 5 Li s - 128 -0.441162 7 Li px 72 0.425893 5 Li pz - 101 -0.242987 6 Li pz 17 0.241279 1 Li pz + 73 0.910177 5 Li s 131 -0.892800 7 Li s + 33 0.621786 2 H s 53 -0.598530 4 H s + 127 -0.472546 7 Li s 69 0.463282 5 Li s + 128 -0.444558 7 Li px 72 0.427897 5 Li pz + 101 -0.249767 6 Li pz 99 0.244481 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.037120D-01 - MO Center= 4.5D-01, 3.5D-04, 4.1D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.040560D-01 + MO Center= 4.5D-01, 3.1D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.739611 6 Li s 43 -1.100858 3 H s - 14 -1.023719 1 Li s 150 1.024208 8 H s - 10 0.598435 1 Li s 100 0.551994 6 Li py - 53 -0.481636 4 H s 33 -0.458238 2 H s - 104 0.325096 6 Li py 98 -0.313742 6 Li s + 102 1.736920 6 Li s 43 -1.103698 3 H s + 150 1.029299 8 H s 14 -0.998990 1 Li s + 10 0.619102 1 Li s 100 0.548032 6 Li py + 53 -0.499403 4 H s 33 -0.470440 2 H s + 104 0.319149 6 Li py 98 -0.302773 6 Li s - Vector 15 Occ=0.000000D+00 E=-9.786559D-02 - MO Center= 1.9D-01, -1.1D+00, 1.9D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.794157D-02 + MO Center= 1.9D-01, -1.1D+00, 2.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.567873 2 H s 53 -0.570691 4 H s - 129 0.469206 7 Li py 71 -0.458084 5 Li py - 131 -0.450733 7 Li s 101 -0.441109 6 Li pz - 73 0.435133 5 Li s 99 0.430410 6 Li px - 70 0.262089 5 Li px 130 -0.259795 7 Li pz + 53 -0.568503 4 H s 33 0.565471 2 H s + 129 0.471628 7 Li py 131 -0.464402 7 Li s + 71 -0.459883 5 Li py 73 0.449038 5 Li s + 101 -0.446393 6 Li pz 99 0.435189 6 Li px + 70 0.256420 5 Li px 130 -0.254094 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.122113D-02 - MO Center= -5.9D-02, 3.4D-01, -9.8D-02, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.113555D-02 + MO Center= -5.0D-02, 3.7D-01, -9.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.672914 1 Li s 102 -1.115735 6 Li s - 150 -0.537798 8 H s 10 -0.516946 1 Li s - 71 -0.518063 5 Li py 129 -0.516700 7 Li py - 73 -0.396597 5 Li s 131 -0.392728 7 Li s - 127 0.324388 7 Li s 43 0.312191 3 H s + 14 1.709690 1 Li s 102 -1.105711 6 Li s + 150 -0.542444 8 H s 10 -0.527566 1 Li s + 71 -0.527036 5 Li py 129 -0.525452 7 Li py + 73 -0.418507 5 Li s 131 -0.416343 7 Li s + 127 0.340363 7 Li s 69 0.322229 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.439297D-02 - MO Center= 2.4D-01, 2.2D+00, 2.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.434319D-02 + MO Center= 2.6D-01, 2.1D+00, 2.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.500789 1 Li s 131 -4.568872 7 Li s - 73 -4.505383 5 Li s 102 -1.468079 6 Li s - 10 1.176470 1 Li s 16 0.939073 1 Li py - 134 0.832836 7 Li pz 74 0.810925 5 Li px - 15 0.745268 1 Li px 17 0.744822 1 Li pz + 14 9.434261 1 Li s 131 -4.498518 7 Li s + 73 -4.421923 5 Li s 102 -1.557586 6 Li s + 10 1.174797 1 Li s 16 0.919734 1 Li py + 134 0.825355 7 Li pz 74 0.801202 5 Li px + 15 0.745120 1 Li px 17 0.746821 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.277102D-02 - MO Center= 3.7D-01, -9.6D-01, 3.4D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.262387D-02 + MO Center= 3.6D-01, -9.3D-01, 3.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.927721 4 H s 33 0.922130 2 H s - 101 -0.845837 6 Li pz 99 0.840225 6 Li px - 73 0.608340 5 Li s 131 -0.591217 7 Li s - 130 0.494295 7 Li pz 70 -0.478559 5 Li px - 13 -0.384911 1 Li pz 11 0.379202 1 Li px + 53 -0.928679 4 H s 33 0.923506 2 H s + 101 -0.856412 6 Li pz 99 0.851489 6 Li px + 73 0.696084 5 Li s 131 -0.669377 7 Li s + 130 0.500826 7 Li pz 70 -0.484653 5 Li px + 13 -0.388169 1 Li pz 11 0.382295 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.034153D-02 - MO Center= 4.9D-01, -3.6D-01, 4.8D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.026954D-02 + MO Center= 4.5D-01, -2.2D-01, 4.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.365376 6 Li s 14 -2.833582 1 Li s - 150 2.078886 8 H s 43 -1.633726 3 H s - 98 1.109835 6 Li s 127 -0.972626 7 Li s - 69 -0.959935 5 Li s 104 0.843870 6 Li py - 128 -0.831788 7 Li px 72 -0.815743 5 Li pz + 102 3.425569 6 Li s 14 -3.016362 1 Li s + 150 2.143241 8 H s 43 -1.692148 3 H s + 98 1.137769 6 Li s 127 -0.970709 7 Li s + 69 -0.958028 5 Li s 128 -0.836824 7 Li px + 72 -0.819750 5 Li pz 104 0.803101 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.521116D-02 - MO Center= 3.8D-01, -1.2D+00, 3.7D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.511702D-02 + MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.282112 6 Li s 73 -3.292897 5 Li s - 131 -3.282601 7 Li s 14 -3.067528 1 Li s - 98 1.840767 6 Li s 43 -1.780834 3 H s - 33 -1.411692 2 H s 53 -1.416995 4 H s - 103 -1.352715 6 Li px 105 -1.333364 6 Li pz + 102 10.547381 6 Li s 73 -3.527577 5 Li s + 131 -3.522530 7 Li s 14 -2.863579 1 Li s + 98 1.848850 6 Li s 43 -1.767415 3 H s + 33 -1.460900 2 H s 53 -1.465573 4 H s + 103 -1.394641 6 Li px 105 -1.373280 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.206455D-02 - MO Center= -6.9D-01, -2.2D+00, -6.7D-01, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.174651D-02 + MO Center= -6.8D-01, -2.1D+00, -6.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.336717 6 Li s 14 -1.528238 1 Li s - 10 1.471780 1 Li s 73 -1.263203 5 Li s - 98 -1.246610 6 Li s 131 -1.222555 7 Li s - 43 -0.804066 3 H s 100 -0.781117 6 Li py - 15 -0.738250 1 Li px 33 0.729697 2 H s + 102 3.522499 6 Li s 14 -2.214294 1 Li s + 10 1.467400 1 Li s 98 -1.347688 6 Li s + 73 -1.028469 5 Li s 131 -0.974852 7 Li s + 15 -0.829618 1 Li px 100 -0.830904 6 Li py + 43 -0.812320 3 H s 33 0.807912 2 H s - Vector 22 Occ=0.000000D+00 E=-6.102990D-02 - MO Center= 5.3D-01, 7.8D-02, 5.5D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.085509D-02 + MO Center= 5.3D-01, 5.6D-02, 5.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.678741 5 Li s 131 -2.685102 7 Li s - 103 -1.329304 6 Li px 105 1.310176 6 Li pz - 76 1.081936 5 Li pz 132 -1.085186 7 Li px - 99 -1.046745 6 Li px 101 1.046916 6 Li pz - 17 -0.923886 1 Li pz 15 0.869636 1 Li px + 73 2.959671 5 Li s 131 -2.969872 7 Li s + 103 -1.314752 6 Li px 105 1.292065 6 Li pz + 76 1.109879 5 Li pz 132 -1.112403 7 Li px + 99 -1.060703 6 Li px 101 1.064402 6 Li pz + 13 -0.855475 1 Li pz 11 0.830926 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.584380D-02 - MO Center= 1.8D+00, -3.7D-01, 1.8D+00, r^2= 3.4D+01 + Vector 23 Occ=0.000000D+00 E=-5.581315D-02 + MO Center= 1.8D+00, -3.7D-01, 1.8D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.799732 1 Li s 102 -7.165107 6 Li s - 73 -3.981211 5 Li s 131 -3.961173 7 Li s - 10 3.379072 1 Li s 150 -2.060550 8 H s - 15 2.042652 1 Li px 17 1.983420 1 Li pz - 103 1.840029 6 Li px 105 1.838554 6 Li pz + 14 14.739905 1 Li s 102 -5.972125 6 Li s + 73 -4.067886 5 Li s 131 -4.053476 7 Li s + 10 3.432706 1 Li s 150 -2.048928 8 H s + 15 1.912229 1 Li px 17 1.859746 1 Li pz + 43 1.776907 3 H s 103 1.633520 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.222091D-02 - MO Center= -1.3D+00, 1.5D+00, -7.6D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.165364D-02 + MO Center= -1.3D+00, 1.5D+00, -6.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.939593 7 Li px 17 0.859713 1 Li pz - 76 -0.845736 5 Li pz 15 -0.776453 1 Li px - 103 0.751021 6 Li px 128 0.695162 7 Li px - 72 -0.668090 5 Li pz 105 -0.660516 6 Li pz - 13 0.645391 1 Li pz 11 -0.609709 1 Li px + 17 -0.959340 1 Li pz 15 0.890160 1 Li px + 132 -0.785281 7 Li px 128 -0.709220 7 Li px + 76 0.686543 5 Li pz 72 0.676081 5 Li pz + 13 -0.665542 1 Li pz 11 0.634641 1 Li px + 103 -0.633396 6 Li px 73 -0.589343 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.163261D-02 - MO Center= -6.6D-01, 8.7D-01, -1.2D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.101881D-02 + MO Center= -6.5D-01, 8.6D-01, -1.2D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.483688 6 Li s 73 -3.105042 5 Li s - 131 -3.114933 7 Li s 98 1.884801 6 Li s - 14 1.296339 1 Li s 43 -1.234143 3 H s - 74 1.079552 5 Li px 134 1.083543 7 Li pz - 76 -0.948429 5 Li pz 16 0.933393 1 Li py + 102 4.108225 6 Li s 131 -3.009916 7 Li s + 73 -2.921636 5 Li s 14 2.409856 1 Li s + 98 1.756597 6 Li s 43 -1.131132 3 H s + 134 1.071651 7 Li pz 74 1.058052 5 Li px + 16 0.922041 1 Li py 76 -0.899019 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.803905D-02 - MO Center= 7.6D-01, -2.8D+00, 7.6D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.735908D-02 + MO Center= 8.7D-01, -2.8D+00, 8.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.300432 1 Li s 73 -3.025453 5 Li s - 131 -2.953641 7 Li s 102 2.887078 6 Li s - 98 1.764982 6 Li s 33 -1.486732 2 H s - 53 -1.476505 4 H s 16 1.443971 1 Li py - 104 1.323354 6 Li py 150 -1.323874 8 H s + 102 3.477686 6 Li s 73 -3.055624 5 Li s + 131 -3.021635 7 Li s 14 2.793571 1 Li s + 98 2.097807 6 Li s 33 -1.632690 2 H s + 53 -1.624627 4 H s 16 1.415147 1 Li py + 104 1.313610 6 Li py 103 -1.296424 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.619584D-02 - MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.556519D-02 + MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.108249 5 Li s 131 -5.094527 7 Li s - 17 2.078522 1 Li pz 15 -2.065565 1 Li px - 132 -1.008514 7 Li px 76 1.000420 5 Li pz - 69 0.809243 5 Li s 127 -0.805336 7 Li s - 33 0.509310 2 H s 53 -0.498796 4 H s + 73 4.951451 5 Li s 131 -4.973586 7 Li s + 17 2.018844 1 Li pz 15 -2.007437 1 Li px + 132 -0.998557 7 Li px 76 0.983294 5 Li pz + 69 0.861555 5 Li s 127 -0.858146 7 Li s + 33 0.544511 2 H s 53 -0.532347 4 H s - Vector 28 Occ=0.000000D+00 E=-4.295361D-02 - MO Center= -1.6D+00, -2.4D-01, -1.6D+00, r^2= 5.7D+01 + Vector 28 Occ=0.000000D+00 E=-4.219330D-02 + MO Center= -1.6D+00, -2.2D-01, -1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.736557 6 Li s 73 -6.896370 5 Li s - 131 -6.681313 7 Li s 10 -2.507823 1 Li s - 104 2.107121 6 Li py 16 2.087886 1 Li py - 98 1.927973 6 Li s 103 -1.836879 6 Li px - 105 -1.802905 6 Li pz 14 -1.629806 1 Li s + 102 15.472616 6 Li s 73 -7.212647 5 Li s + 131 -7.025769 7 Li s 10 -2.536830 1 Li s + 98 2.127129 6 Li s 16 2.099032 1 Li py + 104 2.090942 6 Li py 103 -1.753049 6 Li px + 105 -1.714445 6 Li pz 76 -1.334589 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.045163D-02 - MO Center= 5.5D-01, -1.7D+00, 5.6D-01, r^2= 7.3D+01 + Vector 29 Occ=0.000000D+00 E=-3.962669D-02 + MO Center= 5.1D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.702292 5 Li s 131 -2.444990 7 Li s - 76 1.138107 5 Li pz 132 -1.067204 7 Li px - 133 -0.969621 7 Li py 103 -0.904790 6 Li px - 75 0.899001 5 Li py 105 0.900178 6 Li pz - 74 -0.890227 5 Li px 134 0.858778 7 Li pz + 73 1.708111 5 Li s 131 -1.517904 7 Li s + 133 -1.114076 7 Li py 75 1.055593 5 Li py + 76 1.003545 5 Li pz 132 -0.951017 7 Li px + 17 -0.826448 1 Li pz 127 0.805986 7 Li s + 103 -0.786804 6 Li px 69 -0.782138 5 Li s - Vector 30 Occ=0.000000D+00 E=-3.978528D-02 - MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.881272D-02 + MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.322823 6 Li s 73 -6.865461 5 Li s - 131 -6.606544 7 Li s 14 5.338764 1 Li s - 16 2.363276 1 Li py 98 1.972210 6 Li s - 76 -1.740270 5 Li pz 132 -1.731438 7 Li px - 15 1.296986 1 Li px 17 1.174408 1 Li pz + 102 7.546447 6 Li s 73 -6.529702 5 Li s + 131 -6.311287 7 Li s 14 5.454447 1 Li s + 16 2.313632 1 Li py 98 1.998977 6 Li s + 76 -1.629162 5 Li pz 132 -1.616851 7 Li px + 15 1.286579 1 Li px 17 1.186776 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.596777D-02 - MO Center= 4.6D-01, -3.8D-01, 4.3D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.495143D-02 + MO Center= 3.2D-01, -3.2D-01, 4.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.394115 1 Li s 131 -20.000425 7 Li s - 73 -19.393796 5 Li s 102 14.634365 6 Li s - 133 3.432468 7 Li py 75 3.384033 5 Li py - 132 -3.084020 7 Li px 76 -3.051213 5 Li pz - 134 3.020279 7 Li pz 104 2.892273 6 Li py + 14 25.913366 1 Li s 131 -20.691881 7 Li s + 73 -18.264608 5 Li s 102 13.667471 6 Li s + 133 3.571545 7 Li py 75 3.228259 5 Li py + 134 3.183398 7 Li pz 132 -3.057930 7 Li px + 76 -2.828206 5 Li pz 74 2.743023 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.518401D-02 - MO Center= -1.0D-01, -1.2D+00, -1.9D-01, r^2= 5.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.453281D-02 + MO Center= -6.9D-03, -1.2D+00, -2.5D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.840204 5 Li s 131 -24.435236 7 Li s - 15 -6.345049 1 Li px 17 6.335046 1 Li pz - 75 -4.137324 5 Li py 127 -4.074365 7 Li s - 69 4.042333 5 Li s 133 4.033130 7 Li py - 74 -3.712008 5 Li px 134 3.681235 7 Li pz + 73 24.877081 5 Li s 131 -23.077252 7 Li s + 15 -6.076333 1 Li px 17 5.947750 1 Li pz + 69 4.248047 5 Li s 127 -4.230810 7 Li s + 75 -4.059992 5 Li py 74 -3.773315 5 Li px + 133 3.708123 7 Li py 134 3.532338 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.702450D-02 - MO Center= -1.9D-01, -9.7D-01, -2.0D-01, r^2= 9.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.591432D-02 + MO Center= -7.2D-02, -1.0D+00, -6.3D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.240756 1 Li s 102 -27.739567 6 Li s - 16 5.159716 1 Li py 104 -4.421543 6 Li py - 131 -4.214534 7 Li s 73 -3.907529 5 Li s - 103 3.479405 6 Li px 105 3.491031 6 Li pz - 74 3.186807 5 Li px 134 3.177876 7 Li pz + 14 37.935297 1 Li s 102 -30.357479 6 Li s + 16 5.091563 1 Li py 104 -4.495263 6 Li py + 103 3.984989 6 Li px 105 3.894284 6 Li pz + 131 -3.756201 7 Li s 73 -3.451129 5 Li s + 134 3.167309 7 Li pz 74 3.108787 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.632474D-02 - MO Center= 6.4D-01, -9.0D-01, 6.0D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.515192D-02 + MO Center= 6.6D-01, -9.7D-01, 6.2D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.414337 6 Li px 105 -4.285630 6 Li pz - 74 -3.051855 5 Li px 134 3.052214 7 Li pz - 17 1.714254 1 Li pz 15 -1.544158 1 Li px - 69 1.205486 5 Li s 133 -1.199006 7 Li py - 99 -1.188038 6 Li px 75 1.177746 5 Li py + 103 4.361063 6 Li px 105 -4.240311 6 Li pz + 74 -2.972562 5 Li px 134 2.915408 7 Li pz + 17 1.373893 1 Li pz 133 -1.326569 7 Li py + 75 1.303614 5 Li py 131 1.302720 7 Li s + 15 -1.189777 1 Li px 69 1.175598 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.586828D-02 - MO Center= 1.0D+00, -1.9D+00, 1.0D+00, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.468803D-02 + MO Center= 9.9D-01, -1.9D+00, 9.5D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.021615 1 Li s 102 -42.167410 6 Li s - 15 8.016680 1 Li px 17 7.962904 1 Li pz - 103 7.889384 6 Li px 105 7.864310 6 Li pz - 10 -3.005989 1 Li s 131 -3.020982 7 Li s - 73 -2.805151 5 Li s 127 1.861491 7 Li s + 14 45.762503 1 Li s 102 -40.529938 6 Li s + 15 7.816044 1 Li px 17 7.769778 1 Li pz + 103 7.663106 6 Li px 105 7.679272 6 Li pz + 10 -2.734252 1 Li s 131 -2.736249 7 Li s + 73 -2.478541 5 Li s 127 1.897752 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.244972D-02 - MO Center= -1.2D+00, 2.4D-02, -1.2D+00, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.126807D-02 + MO Center= -1.1D+00, -1.8D-01, -1.1D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.312209 5 Li s 131 -5.285350 7 Li s - 132 -4.292666 7 Li px 76 4.267787 5 Li pz - 15 3.800792 1 Li px 17 -3.804710 1 Li pz - 105 2.963651 6 Li pz 103 -2.854005 6 Li px - 13 1.845884 1 Li pz 11 -1.820874 1 Li px + 15 4.809478 1 Li px 17 -4.773679 1 Li pz + 132 -3.953274 7 Li px 76 3.914214 5 Li pz + 105 2.957476 6 Li pz 103 -2.812458 6 Li px + 131 -2.152126 7 Li s 73 2.051610 5 Li s + 13 1.928353 1 Li pz 11 -1.897395 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.010915D-02 - MO Center= -1.0D+00, 2.0D+00, 2.8D-01, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.905842D-02 + MO Center= -1.3D+00, 2.7D-01, 2.8D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.691378 5 Li s 131 -18.275996 7 Li s - 14 -10.593950 1 Li s 15 -7.994591 1 Li px - 17 5.762243 1 Li pz 74 -5.014833 5 Li px - 127 4.768276 7 Li s 75 -4.681154 5 Li py - 133 4.047367 7 Li py 33 -3.544196 2 H s + 14 43.692578 1 Li s 73 -23.944105 5 Li s + 131 -12.953798 7 Li s 102 -6.701846 6 Li s + 15 6.557836 1 Li px 16 5.622474 1 Li py + 98 -5.540052 6 Li s 74 4.049124 5 Li px + 10 3.596516 1 Li s 17 3.585853 1 Li pz - Vector 38 Occ=0.000000D+00 E=-1.989754D-02 - MO Center= 1.0D-01, 2.6D-01, -1.2D+00, r^2= 7.5D+01 + Vector 38 Occ=0.000000D+00 E=-1.886980D-02 + MO Center= 1.8D-01, 2.4D+00, -1.1D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.915942 1 Li s 131 -24.387656 7 Li s - 73 -12.570673 5 Li s 17 6.349043 1 Li pz - 98 -5.626588 6 Li s 16 5.596646 1 Li py - 134 4.280986 7 Li pz 102 -3.826821 6 Li s - 53 3.642839 4 H s 69 -3.447789 5 Li s + 131 28.317209 7 Li s 73 -19.816746 5 Li s + 14 -9.845083 1 Li s 17 -7.643260 1 Li pz + 15 5.215645 1 Li px 134 -5.073791 7 Li pz + 133 -4.683687 7 Li py 69 4.528380 5 Li s + 75 4.180683 5 Li py 132 3.718948 7 Li px - Vector 39 Occ=0.000000D+00 E=-1.874313D-02 - MO Center= -3.2D-01, -1.0D+00, -2.8D-01, r^2= 6.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.765200D-02 + MO Center= -1.9D-01, -1.3D+00, -1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.990390 6 Li s 14 -10.469265 1 Li s - 98 -4.562158 6 Li s 73 -4.338041 5 Li s - 131 -4.329374 7 Li s 10 -4.269599 1 Li s - 69 3.588372 5 Li s 127 3.598322 7 Li s - 103 -3.498388 6 Li px 105 -3.419222 6 Li pz + 102 18.634535 6 Li s 14 -7.611071 1 Li s + 73 -5.653518 5 Li s 131 -5.506316 7 Li s + 98 -4.947440 6 Li s 10 -3.998937 1 Li s + 69 3.495273 5 Li s 103 -3.506316 6 Li px + 127 3.482071 7 Li s 105 -3.427382 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.366660D-02 - MO Center= -9.2D-02, -8.1D-01, -7.2D-02, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.283326D-02 + MO Center= -1.4D-01, -6.2D-01, -1.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.180125 1 Li s 102 -35.135317 6 Li s - 10 8.989950 1 Li s 98 -5.854333 6 Li s - 103 5.260823 6 Li px 105 5.199132 6 Li pz - 15 3.881736 1 Li px 17 3.864853 1 Li pz - 11 2.937158 1 Li px 13 2.928610 1 Li pz + 102 -36.991066 6 Li s 14 34.754162 1 Li s + 10 9.210767 1 Li s 98 -5.938232 6 Li s + 103 5.550307 6 Li px 105 5.477378 6 Li pz + 15 3.951825 1 Li px 17 3.925618 1 Li pz + 11 3.018197 1 Li px 13 3.009846 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.136064D-03 - MO Center= -2.0D-01, -6.6D-01, -1.7D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-6.687855D-03 + MO Center= -2.2D-01, -7.3D-01, -1.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.973760 1 Li s 102 -29.612229 6 Li s - 98 -6.786982 6 Li s 15 4.859459 1 Li px - 17 4.824572 1 Li pz 103 4.427688 6 Li px - 105 4.349401 6 Li pz 10 3.569926 1 Li s - 43 -2.512584 3 H s 131 -2.270250 7 Li s + 14 32.480957 1 Li s 102 -26.943404 6 Li s + 98 -6.469527 6 Li s 15 4.561656 1 Li px + 17 4.524541 1 Li pz 103 4.040949 6 Li px + 105 3.967450 6 Li pz 10 2.896423 1 Li s + 43 -2.357150 3 H s 131 -2.336764 7 Li s - Vector 42 Occ=0.000000D+00 E=-2.007395D-03 - MO Center= -5.0D-01, 1.5D+00, -4.8D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.555833D-03 + MO Center= -5.2D-01, 1.5D+00, -5.0D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.548385 1 Li s 131 -11.996214 7 Li s - 73 -11.908017 5 Li s 102 10.055800 6 Li s - 10 4.906518 1 Li s 98 3.160974 6 Li s - 69 -2.781627 5 Li s 127 -2.760834 7 Li s - 43 2.688087 3 H s 16 2.499561 1 Li py + 14 13.411404 1 Li s 131 -11.854749 7 Li s + 73 -11.737356 5 Li s 102 9.833448 6 Li s + 10 5.068401 1 Li s 98 3.174855 6 Li s + 69 -2.736312 5 Li s 127 -2.712297 7 Li s + 43 2.629188 3 H s 16 2.491229 1 Li py - Vector 43 Occ=0.000000D+00 E= 2.906777D-03 - MO Center= -6.0D-01, -1.3D+00, -5.9D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.324807D-03 + MO Center= -5.9D-01, -1.4D+00, -5.8D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.730774 5 Li s 131 -9.228488 7 Li s - 15 -3.757997 1 Li px 17 3.714349 1 Li pz - 74 -1.225593 5 Li px 75 -1.153451 5 Li py - 134 1.152997 7 Li pz 133 1.059087 7 Li py - 76 1.037326 5 Li pz 99 -1.015186 6 Li px + 73 9.827889 5 Li s 131 -9.345185 7 Li s + 15 -3.774037 1 Li px 17 3.737670 1 Li pz + 74 -1.246156 5 Li px 75 -1.170454 5 Li py + 134 1.174213 7 Li pz 133 1.079847 7 Li py + 76 1.043431 5 Li pz 99 -1.017742 6 Li px - Vector 44 Occ=0.000000D+00 E= 6.518118D-03 - MO Center= -6.5D-01, 3.7D-01, -6.9D-01, r^2= 4.7D+01 + Vector 44 Occ=0.000000D+00 E= 7.276689D-03 + MO Center= -6.4D-01, 4.7D-01, -6.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.391111 1 Li s 73 -13.875709 5 Li s - 131 -13.746244 7 Li s 10 -3.332054 1 Li s - 15 2.947947 1 Li px 17 2.954088 1 Li pz - 76 -2.638974 5 Li pz 132 -2.568836 7 Li px - 75 2.508342 5 Li py 133 2.468431 7 Li py + 14 27.365836 1 Li s 73 -13.963221 5 Li s + 131 -13.797538 7 Li s 15 3.094503 1 Li px + 17 3.086490 1 Li pz 10 -3.014580 1 Li s + 76 -2.616869 5 Li pz 75 2.537161 5 Li py + 132 -2.541159 7 Li px 133 2.492592 7 Li py - Vector 45 Occ=0.000000D+00 E= 1.047304D-02 - MO Center= -5.0D-01, -4.9D-02, -4.7D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.077483D-02 + MO Center= -4.8D-01, -1.1D-01, -4.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.735125 1 Li s 102 -14.568209 6 Li s - 10 9.711167 1 Li s 127 -7.002700 7 Li s - 69 -6.912639 5 Li s 98 -4.256328 6 Li s - 73 -4.048845 5 Li s 131 -3.638212 7 Li s - 15 3.347650 1 Li px 17 3.244317 1 Li pz + 14 23.667401 1 Li s 102 -13.669478 6 Li s + 10 9.808980 1 Li s 127 -7.046145 7 Li s + 69 -6.961666 5 Li s 98 -4.496257 6 Li s + 73 -3.906516 5 Li s 131 -3.579749 7 Li s + 15 3.209785 1 Li px 17 3.125723 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.117675D-02 - MO Center= -2.7D-01, -9.6D-01, -2.8D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.144779D-02 + MO Center= -2.8D-01, -1.0D+00, -2.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.789673 5 Li s 131 -15.866058 7 Li s - 33 -6.226390 2 H s 53 6.178645 4 H s - 15 -3.686973 1 Li px 17 3.682181 1 Li pz - 75 -2.808615 5 Li py 133 2.813470 7 Li py - 134 1.990395 7 Li pz 74 -1.947017 5 Li px + 73 16.062504 5 Li s 131 -16.104955 7 Li s + 33 -6.487373 2 H s 53 6.441450 4 H s + 15 -3.679299 1 Li px 17 3.647092 1 Li pz + 75 -2.822427 5 Li py 133 2.827289 7 Li py + 134 2.037579 7 Li pz 74 -2.003777 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.598124D-02 - MO Center= -5.7D-01, 5.7D-01, -4.9D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.641656D-02 + MO Center= -5.5D-01, 5.7D-01, -4.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.932827 5 Li s 131 -16.272720 7 Li s - 127 3.335419 7 Li s 69 -3.233003 5 Li s - 134 3.082730 7 Li pz 74 -3.020683 5 Li px - 76 2.977521 5 Li pz 33 -2.785027 2 H s - 132 -2.768071 7 Li px 15 -2.553522 1 Li px + 73 16.748986 5 Li s 131 -15.792881 7 Li s + 127 3.331789 7 Li s 69 -3.215678 5 Li s + 134 3.027523 7 Li pz 74 -2.977725 5 Li px + 76 2.984003 5 Li pz 33 -2.703321 2 H s + 132 -2.707567 7 Li px 15 -2.424967 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.706443D-02 - MO Center= 4.3D-01, -1.5D+00, 3.1D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.718240D-02 + MO Center= 4.8D-01, -1.6D+00, 3.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.316877 6 Li s 131 -11.815545 7 Li s - 73 -10.629269 5 Li s 98 -8.795824 6 Li s - 103 -3.307307 6 Li px 53 3.270933 4 H s - 105 -3.104885 6 Li pz 33 3.043479 2 H s - 132 -2.728438 7 Li px 104 2.689855 6 Li py + 102 25.464778 6 Li s 131 -12.523816 7 Li s + 73 -11.021018 5 Li s 98 -8.891264 6 Li s + 103 -3.470972 6 Li px 53 3.375921 4 H s + 105 -3.228578 6 Li pz 33 3.115653 2 H s + 132 -2.854837 7 Li px 104 2.779915 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.335879D-02 - MO Center= -8.4D-01, -1.4D+00, -8.2D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.372934D-02 + MO Center= -8.8D-01, -1.4D+00, -8.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.682182 1 Li s 73 -13.093772 5 Li s - 131 -13.104423 7 Li s 102 12.334082 6 Li s - 98 -11.000592 6 Li s 10 5.222482 1 Li s - 33 3.482576 2 H s 53 3.379409 4 H s - 16 2.779782 1 Li py 11 2.667942 1 Li px + 14 13.929558 1 Li s 131 -12.863076 7 Li s + 73 -12.797851 5 Li s 102 12.488018 6 Li s + 98 -10.831059 6 Li s 10 5.144925 1 Li s + 33 3.373995 2 H s 53 3.240005 4 H s + 16 2.661846 1 Li py 11 2.647973 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.714669D-02 - MO Center= -1.4D-01, -8.9D-01, -1.8D-01, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.741970D-02 + MO Center= -1.4D-01, -8.7D-01, -1.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.719730 7 Li s 73 22.383023 5 Li s - 17 5.305009 1 Li pz 15 -4.998476 1 Li px - 33 4.308516 2 H s 53 -4.154541 4 H s - 75 -3.657826 5 Li py 133 3.643991 7 Li py - 69 -3.093986 5 Li s 134 3.077861 7 Li pz + 131 -23.070159 7 Li s 73 22.777755 5 Li s + 17 5.358238 1 Li pz 15 -5.038843 1 Li px + 33 4.312931 2 H s 53 -4.159997 4 H s + 75 -3.732923 5 Li py 133 3.711812 7 Li py + 134 3.122961 7 Li pz 69 -3.079785 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.114695D-02 - MO Center= -2.1D-01, -1.1D+00, -2.7D-01, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.133171D-02 + MO Center= -2.1D-01, -1.0D+00, -2.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.404176 1 Li s 102 -20.320242 6 Li s - 73 -9.307530 5 Li s 131 -8.738874 7 Li s - 15 4.867980 1 Li px 17 4.791356 1 Li pz - 10 -4.625821 1 Li s 53 4.430901 4 H s - 33 4.355773 2 H s 103 3.562812 6 Li px + 14 39.044763 1 Li s 102 -18.892932 6 Li s + 73 -9.856125 5 Li s 131 -9.220453 7 Li s + 15 4.807498 1 Li px 10 -4.693194 1 Li s + 17 4.682195 1 Li pz 53 4.529337 4 H s + 33 4.402951 2 H s 103 3.343523 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.265823D-02 - MO Center= 2.5D-01, -4.9D-01, 2.1D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.334581D-02 + MO Center= 2.6D-01, -4.9D-01, 2.1D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.563978 7 Li s 105 -2.531906 6 Li pz - 69 2.392826 5 Li s 103 2.267378 6 Li px - 127 -2.155906 7 Li s 101 1.944261 6 Li pz - 99 -1.843298 6 Li px 73 -1.792884 5 Li s - 53 -1.701964 4 H s 72 1.634257 5 Li pz + 105 -2.538065 6 Li pz 131 2.441626 7 Li s + 69 2.350850 5 Li s 103 2.353518 6 Li px + 127 -2.164221 7 Li s 101 1.972249 6 Li pz + 99 -1.876304 6 Li px 73 -1.843094 5 Li s + 72 1.628687 5 Li pz 53 -1.611848 4 H s - Vector 53 Occ=0.000000D+00 E= 3.972249D-02 - MO Center= 1.3D-01, -4.4D-01, 1.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.015698D-02 + MO Center= 1.0D-01, -4.3D-01, 9.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.088750 5 Li s 127 6.103204 7 Li s - 102 5.679812 6 Li s 98 -5.147271 6 Li s - 14 -4.882268 1 Li s 53 -3.072802 4 H s - 33 -3.019077 2 H s 100 -2.886248 6 Li py - 72 2.641747 5 Li pz 128 2.643540 7 Li px + 14 6.150641 1 Li s 69 -6.096502 5 Li s + 127 -6.112926 7 Li s 102 -6.022968 6 Li s + 98 5.071897 6 Li s 53 3.289009 4 H s + 33 3.230284 2 H s 100 2.888606 6 Li py + 72 -2.652120 5 Li pz 128 -2.656056 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.920477D-02 - MO Center= -8.3D-01, -1.2D+00, -8.1D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.949930D-02 + MO Center= -8.1D-01, -1.2D+00, -7.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.101311 1 Li s 10 -17.017423 1 Li s - 73 -9.683556 5 Li s 131 -9.725327 7 Li s - 98 6.729426 6 Li s 102 -5.789909 6 Li s - 69 5.293573 5 Li s 127 5.317542 7 Li s - 33 -3.466021 2 H s 53 -3.424356 4 H s + 14 26.051208 1 Li s 10 -16.909846 1 Li s + 73 -9.528271 5 Li s 131 -9.545543 7 Li s + 98 6.712502 6 Li s 102 -6.119310 6 Li s + 69 5.508618 5 Li s 127 5.532248 7 Li s + 33 -3.746625 2 H s 53 -3.706807 4 H s - Vector 55 Occ=0.000000D+00 E= 5.916745D-02 - MO Center= -3.9D-01, 7.6D-01, -3.8D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.788141D-02 + MO Center= -2.5D-01, 9.8D-01, -2.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.796298 1 Li s 102 -24.828976 6 Li s - 15 4.233723 1 Li px 150 4.200686 8 H s - 17 4.177787 1 Li pz 43 -4.082945 3 H s - 103 3.987765 6 Li px 105 3.943653 6 Li pz - 98 2.555086 6 Li s 127 -2.367541 7 Li s + 102 -27.567509 6 Li s 14 27.351697 1 Li s + 15 4.523546 1 Li px 150 4.515866 8 H s + 17 4.475628 1 Li pz 43 -4.479517 3 H s + 103 4.386643 6 Li px 105 4.334000 6 Li pz + 42 2.127733 3 H s 149 -2.049153 8 H s - Vector 56 Occ=0.000000D+00 E= 6.530706D-02 + Vector 56 Occ=0.000000D+00 E= 6.542169D-02 MO Center= -7.7D-01, -1.3D+00, -7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.520808 7 Li s 69 3.454059 5 Li s - 13 2.920972 1 Li pz 11 -2.848087 1 Li px - 17 -2.063639 1 Li pz 15 1.926592 1 Li px - 130 1.589800 7 Li pz 70 -1.509977 5 Li px - 73 -1.509759 5 Li s 131 1.386692 7 Li s + 127 -3.460885 7 Li s 69 3.296874 5 Li s + 13 2.878732 1 Li pz 11 -2.839012 1 Li px + 17 -2.042025 1 Li pz 15 1.923164 1 Li px + 130 1.568260 7 Li pz 70 -1.458662 5 Li px + 73 -1.332929 5 Li s 71 -1.250652 5 Li py - Vector 57 Occ=0.000000D+00 E= 6.872541D-02 - MO Center= -3.7D-01, 1.9D-01, -4.1D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.831579D-02 + MO Center= -5.3D-01, -1.4D-01, -5.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.185214 6 Li s 14 17.569771 1 Li s - 43 -4.350461 3 H s 98 -4.174025 6 Li s - 69 3.924761 5 Li s 127 3.595274 7 Li s - 150 3.518217 8 H s 103 2.677778 6 Li px - 105 2.657764 6 Li pz 12 -2.194059 1 Li py + 102 -17.022860 6 Li s 14 15.519689 1 Li s + 98 -4.568337 6 Li s 69 4.139098 5 Li s + 43 -3.868204 3 H s 127 3.778783 7 Li s + 150 3.011420 8 H s 12 -2.379347 1 Li py + 103 2.316840 6 Li px 105 2.309486 6 Li pz - Vector 58 Occ=0.000000D+00 E= 7.149180D-02 - MO Center= -3.4D-01, -6.9D-01, -3.6D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.257268D-02 + MO Center= -3.4D-01, -6.8D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.199055 1 Li s 102 -11.766366 6 Li s - 53 -7.750867 4 H s 33 -7.635707 2 H s - 10 5.479446 1 Li s 11 2.038287 1 Li px - 13 1.954710 1 Li pz 103 1.954148 6 Li px - 105 1.928285 6 Li pz 98 1.804934 6 Li s + 14 13.838711 1 Li s 102 -12.351897 6 Li s + 53 -7.674777 4 H s 33 -7.502263 2 H s + 10 6.012973 1 Li s 11 2.122875 1 Li px + 13 2.060386 1 Li pz 103 2.034634 6 Li px + 105 2.006307 6 Li pz 98 1.578769 6 Li s - Vector 59 Occ=0.000000D+00 E= 7.376140D-02 - MO Center= 1.3D-01, -2.4D-02, 2.1D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.399316D-02 + MO Center= 1.0D-01, 1.3D-02, 1.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.971839 5 Li s 131 -8.904067 7 Li s - 127 5.390798 7 Li s 33 -5.246692 2 H s - 69 -5.162758 5 Li s 53 5.073895 4 H s - 17 1.903710 1 Li pz 134 1.912573 7 Li pz - 15 -1.861094 1 Li px 74 -1.858795 5 Li px + 73 9.037516 5 Li s 131 -8.968465 7 Li s + 127 5.500566 7 Li s 33 -5.311655 2 H s + 69 -5.276330 5 Li s 53 5.057707 4 H s + 134 1.934210 7 Li pz 17 1.909514 1 Li pz + 74 -1.882799 5 Li px 15 -1.863665 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.793181D-02 - MO Center= 3.4D-01, -5.5D-01, 3.2D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.779785D-02 + MO Center= 3.5D-01, -5.4D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.140146 1 Li s 98 -8.657998 6 Li s - 10 6.012546 1 Li s 102 -4.619949 6 Li s - 131 -4.384422 7 Li s 53 4.355350 4 H s - 33 4.293976 2 H s 73 -4.292153 5 Li s - 69 -3.060045 5 Li s 127 -3.028870 7 Li s + 14 13.804857 1 Li s 98 -8.732031 6 Li s + 10 5.790383 1 Li s 53 4.622902 4 H s + 33 4.555889 2 H s 131 -4.409589 7 Li s + 73 -4.316259 5 Li s 102 -4.226591 6 Li s + 69 -3.086363 5 Li s 127 -3.051162 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.232253D-01 - MO Center= -1.5D-01, -3.9D-01, -1.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.232018D-01 + MO Center= -1.5D-01, -4.1D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.919804 1 Li s 98 -1.880260 6 Li s - 14 1.460577 1 Li s 131 -1.316364 7 Li s - 73 -1.225617 5 Li s 102 1.175528 6 Li s - 52 -1.013336 4 H s 32 -0.999885 2 H s - 94 0.964535 6 Li s 69 -0.913510 5 Li s + 10 1.846373 1 Li s 98 -1.770096 6 Li s + 14 1.322942 1 Li s 131 -1.252911 7 Li s + 102 1.188824 6 Li s 73 -1.170547 5 Li s + 52 -1.032076 4 H s 32 -1.021682 2 H s + 94 1.001518 6 Li s 69 -0.853092 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.257291D-01 - MO Center= -4.7D-01, 1.6D-01, -2.2D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.261343D-01 + MO Center= -5.1D-01, 1.7D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.033158 5 Li s 131 -0.911559 7 Li s - 142 -0.714858 7 Li dxy 87 0.644495 5 Li dyz - 32 0.539558 2 H s 52 -0.530538 4 H s - 53 -0.524815 4 H s 33 0.484208 2 H s - 143 0.377959 7 Li dxz 146 0.366627 7 Li dzz + 73 1.022162 5 Li s 131 -0.888923 7 Li s + 142 -0.732418 7 Li dxy 87 0.642165 5 Li dyz + 53 -0.604187 4 H s 33 0.531615 2 H s + 52 -0.523806 4 H s 32 0.513976 2 H s + 10 -0.404794 1 Li s 143 0.387487 7 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.273425D-01 - MO Center= -2.4D-01, -3.2D-01, -4.8D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.273442D-01 + MO Center= -1.9D-01, -3.1D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.447949 1 Li s 14 4.196392 1 Li s - 98 -2.631788 6 Li s 102 -2.311574 6 Li s - 69 -2.066143 5 Li s 127 -2.029762 7 Li s - 12 1.290194 1 Li py 11 1.268993 1 Li px - 13 1.252200 1 Li pz 6 -1.126414 1 Li s + 10 5.288805 1 Li s 14 4.090964 1 Li s + 98 -2.489652 6 Li s 102 -2.314097 6 Li s + 69 -1.984541 5 Li s 127 -1.941014 7 Li s + 12 1.282020 1 Li py 11 1.237770 1 Li px + 13 1.226843 1 Li pz 6 -1.112325 1 Li s - Vector 64 Occ=0.000000D+00 E= 1.377639D-01 - MO Center= 6.4D-02, -7.0D-01, 3.6D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.381070D-01 + MO Center= 6.6D-02, -7.0D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.181440 2 H s 53 -4.166031 4 H s - 13 -0.907032 1 Li pz 11 0.859749 1 Li px - 52 0.724211 4 H s 32 -0.697521 2 H s - 116 0.660728 6 Li dyz 113 -0.647755 6 Li dxy - 95 0.620456 6 Li px 97 -0.616810 6 Li pz + 33 4.249278 2 H s 53 -4.231078 4 H s + 13 -0.911556 1 Li pz 11 0.865900 1 Li px + 52 0.710748 4 H s 32 -0.683557 2 H s + 116 0.663789 6 Li dyz 113 -0.650628 6 Li dxy + 95 0.629976 6 Li px 97 -0.626649 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.670473D-01 - MO Center= -2.0D-01, -6.3D-01, 1.9D-02, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.673485D-01 + MO Center= -2.1D-01, -6.3D-01, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.472582 1 Li s 14 3.571897 1 Li s - 33 3.268723 2 H s 73 -2.955381 5 Li s - 53 2.898778 4 H s 131 -2.777538 7 Li s - 127 -2.703263 7 Li s 69 -2.656089 5 Li s - 102 2.454877 6 Li s 98 -1.975955 6 Li s + 10 4.385055 1 Li s 14 3.593541 1 Li s + 33 3.491822 2 H s 53 3.039490 4 H s + 73 -3.041623 5 Li s 131 -2.818430 7 Li s + 127 -2.772552 7 Li s 69 -2.712327 5 Li s + 102 2.576913 6 Li s 98 -2.028332 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.686621D-01 - MO Center= -6.6D-03, -5.7D-01, -2.0D-01, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.687376D-01 + MO Center= 8.5D-03, -5.5D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.838092 4 H s 33 -2.513446 2 H s - 131 -1.678737 7 Li s 73 1.371715 5 Li s - 84 0.741824 5 Li dxy 65 -0.734353 5 Li s - 123 0.705474 7 Li s 32 -0.664284 2 H s - 9 0.652771 1 Li pz 52 0.648981 4 H s + 53 3.009760 4 H s 33 -2.584948 2 H s + 131 -1.762691 7 Li s 73 1.376122 5 Li s + 65 -0.769193 5 Li s 84 0.762638 5 Li dxy + 123 0.728441 7 Li s 32 -0.696091 2 H s + 52 0.681839 4 H s 9 0.677346 1 Li pz - Vector 67 Occ=0.000000D+00 E= 1.805669D-01 - MO Center= -4.3D-01, 9.1D-02, -4.3D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.813154D-01 + MO Center= -4.2D-01, 9.2D-02, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.723217 5 Li s 131 -2.689901 7 Li s - 33 -1.667357 2 H s 53 1.635772 4 H s - 85 -0.876351 5 Li dxz 143 0.866438 7 Li dxz - 145 0.803276 7 Li dyz 84 -0.786207 5 Li dxy - 15 -0.687995 1 Li px 17 0.684371 1 Li pz + 73 2.831590 5 Li s 131 -2.795737 7 Li s + 33 -1.762921 2 H s 53 1.728242 4 H s + 85 -0.860031 5 Li dxz 143 0.849126 7 Li dxz + 145 0.816271 7 Li dyz 84 -0.797835 5 Li dxy + 15 -0.685276 1 Li px 17 0.680763 1 Li pz - Vector 68 Occ=0.000000D+00 E= 1.992613D-01 - MO Center= -6.2D-02, -7.6D-01, -7.0D-02, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.993265D-01 + MO Center= -3.0D-02, -7.8D-01, -3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.010642 2 H s 53 -3.938947 4 H s - 73 -1.902436 5 Li s 131 1.881334 7 Li s - 101 -0.946044 6 Li pz 99 0.940099 6 Li px - 84 -0.859506 5 Li dxy 145 0.861501 7 Li dyz - 9 -0.854701 1 Li pz 15 0.821859 1 Li px + 33 4.200286 2 H s 53 -4.124431 4 H s + 73 -2.035237 5 Li s 131 2.010646 7 Li s + 101 -0.949854 6 Li pz 99 0.944242 6 Li px + 9 -0.846559 1 Li pz 15 0.833146 1 Li px + 84 -0.836128 5 Li dxy 145 0.837250 7 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.095091D-01 - MO Center= -9.3D-02, -5.1D-01, -9.6D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.101514D-01 + MO Center= -6.3D-02, -5.3D-01, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.745800 1 Li s 10 2.796510 1 Li s - 98 -1.793826 6 Li s 102 -1.659684 6 Li s - 131 -1.118126 7 Li s 94 1.111681 6 Li s - 73 -1.082083 5 Li s 32 -1.029414 2 H s - 52 -1.019710 4 H s 142 -0.922856 7 Li dxy + 14 3.422648 1 Li s 10 2.377866 1 Li s + 98 -1.722519 6 Li s 102 -1.676760 6 Li s + 94 1.208492 6 Li s 32 -1.000449 2 H s + 52 -0.990336 4 H s 131 -0.959167 7 Li s + 99 0.933804 6 Li px 73 -0.924281 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.149594D-01 - MO Center= 4.9D-02, -1.1D+00, 4.0D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.155052D-01 + MO Center= 3.5D-02, -1.1D+00, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.381118 1 Li s 127 -3.219371 7 Li s - 69 -3.202431 5 Li s 33 2.596726 2 H s - 53 2.588640 4 H s 14 2.419568 1 Li s - 73 -1.384759 5 Li s 131 -1.386937 7 Li s - 114 1.252972 6 Li dxz 98 -1.200773 6 Li s + 10 4.487047 1 Li s 127 -3.269366 7 Li s + 69 -3.252406 5 Li s 33 2.758952 2 H s + 53 2.755586 4 H s 14 2.718931 1 Li s + 131 -1.521326 7 Li s 73 -1.513595 5 Li s + 98 -1.434366 6 Li s 114 1.282230 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.244142D-01 - MO Center= -6.6D-02, -1.0D+00, -8.3D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.245389D-01 + MO Center= -6.2D-02, -1.0D+00, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.624762 6 Li s 98 5.247569 6 Li s - 33 -2.650350 2 H s 53 -2.345658 4 H s - 14 2.298937 1 Li s 10 1.960117 1 Li s - 69 -1.804435 5 Li s 73 1.737616 5 Li s - 127 -1.655409 7 Li s 95 -1.580405 6 Li px + 102 -5.715240 6 Li s 98 5.327347 6 Li s + 33 -2.836090 2 H s 53 -2.534543 4 H s + 14 2.199588 1 Li s 10 2.122589 1 Li s + 73 1.818567 5 Li s 69 -1.796721 5 Li s + 94 1.656970 6 Li s 127 -1.649008 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.298275D-01 - MO Center= -9.1D-01, -1.3D+00, -9.0D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.298910D-01 + MO Center= -9.1D-01, -1.3D+00, -9.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.094824 4 H s 131 2.904092 7 Li s - 33 2.848985 2 H s 73 -2.774456 5 Li s - 52 -2.640600 4 H s 32 2.554726 2 H s - 127 -1.542264 7 Li s 69 1.426655 5 Li s - 29 -1.331870 1 Li dzz 24 1.309201 1 Li dxx + 53 -3.189318 4 H s 33 2.921507 2 H s + 131 2.915448 7 Li s 73 -2.777604 5 Li s + 52 -2.642229 4 H s 32 2.540790 2 H s + 127 -1.557526 7 Li s 69 1.447212 5 Li s + 29 -1.340897 1 Li dzz 24 1.320591 1 Li dxx - Vector 73 Occ=0.000000D+00 E= 2.452919D-01 - MO Center= 6.5D-02, -1.1D+00, 7.4D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.446854D-01 + MO Center= 5.4D-02, -1.1D+00, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.288712 1 Li s 98 -5.542183 6 Li s - 33 5.084763 2 H s 53 5.021552 4 H s - 102 -3.193252 6 Li s 73 -2.843310 5 Li s - 131 -2.690708 7 Li s 32 2.372885 2 H s - 52 2.251296 4 H s 6 -2.056150 1 Li s + 14 9.347578 1 Li s 98 -5.527403 6 Li s + 33 5.277478 2 H s 53 5.214620 4 H s + 102 -3.073179 6 Li s 73 -2.920561 5 Li s + 131 -2.763292 7 Li s 32 2.489999 2 H s + 52 2.364138 4 H s 6 -2.085633 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.644796D-01 - MO Center= 3.5D-01, -7.0D-01, 2.6D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.647512D-01 + MO Center= 3.6D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.512801 7 Li s 69 3.348442 5 Li s - 73 -3.346189 5 Li s 127 -3.260829 7 Li s - 53 -2.620932 4 H s 33 2.284551 2 H s - 52 -2.110301 4 H s 32 1.918891 2 H s - 87 -1.596922 5 Li dyz 65 1.578959 5 Li s + 131 3.700349 7 Li s 73 -3.524441 5 Li s + 69 3.435792 5 Li s 127 -3.335031 7 Li s + 53 -2.763887 4 H s 33 2.409034 2 H s + 52 -2.268751 4 H s 32 2.059002 2 H s + 65 1.686788 5 Li s 87 -1.633476 5 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.729523D-01 - MO Center= -5.9D-01, -9.1D-01, -5.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.724763D-01 + MO Center= -5.6D-01, -8.9D-01, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.769027 1 Li s 10 -3.126477 1 Li s - 73 -2.851153 5 Li s 131 -2.613902 7 Li s - 32 2.313991 2 H s 33 2.207404 2 H s - 52 2.179142 4 H s 53 2.099908 4 H s - 98 1.768958 6 Li s 127 -1.519168 7 Li s + 14 6.227687 1 Li s 10 -3.156783 1 Li s + 73 -2.778941 5 Li s 131 -2.506897 7 Li s + 32 2.425395 2 H s 33 2.384811 2 H s + 52 2.269080 4 H s 53 2.256717 4 H s + 98 1.790074 6 Li s 127 -1.666448 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.782281D-01 - MO Center= -6.8D-02, -5.9D-01, 2.5D-02, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 2.781394D-01 + MO Center= -9.5D-02, -6.0D-01, -3.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.432256 1 Li s 102 -7.440743 6 Li s - 94 3.726718 6 Li s 32 -3.430845 2 H s - 33 -3.372363 2 H s 53 -3.163779 4 H s - 52 -3.124582 4 H s 123 2.829793 7 Li s - 65 2.611342 5 Li s 95 -2.437751 6 Li px + 14 8.636047 1 Li s 102 -7.390149 6 Li s + 94 3.699110 6 Li s 32 -3.397427 2 H s + 33 -3.271841 2 H s 52 -3.080558 4 H s + 53 -3.051614 4 H s 123 2.845417 7 Li s + 65 2.620885 5 Li s 95 -2.422352 6 Li px - Vector 77 Occ=0.000000D+00 E= 2.968995D-01 - MO Center= 2.7D-02, -3.7D-01, -3.2D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.960242D-01 + MO Center= 3.5D-02, -3.8D-01, -2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.390734 7 Li s 73 6.334225 5 Li s - 52 5.278873 4 H s 32 -5.067242 2 H s - 53 3.778282 4 H s 33 -3.555635 2 H s - 65 -3.071624 5 Li s 123 2.979797 7 Li s - 97 2.870649 6 Li pz 95 -2.556146 6 Li px + 131 -6.358632 7 Li s 73 6.310925 5 Li s + 52 5.339844 4 H s 32 -5.124576 2 H s + 53 3.914390 4 H s 33 -3.687017 2 H s + 65 -3.087521 5 Li s 123 2.990541 7 Li s + 97 2.874439 6 Li pz 95 -2.575605 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.050897D-01 - MO Center= 2.1D-01, -6.9D-01, 2.2D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.051756D-01 + MO Center= 2.0D-01, -7.0D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.013076 6 Li s 14 -11.743492 1 Li s - 10 6.868305 1 Li s 98 -5.157648 6 Li s - 94 -4.878718 6 Li s 95 4.068887 6 Li px - 97 3.929185 6 Li pz 7 3.866707 1 Li px - 9 3.830387 1 Li pz 6 3.492408 1 Li s + 102 -12.867062 6 Li s 14 11.745574 1 Li s + 10 -7.004317 1 Li s 98 5.210414 6 Li s + 94 4.830994 6 Li s 95 -4.016989 6 Li px + 97 -3.891025 6 Li pz 7 -3.825244 1 Li px + 9 -3.788243 1 Li pz 6 -3.458280 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.198045D-01 - MO Center= -3.6D-01, 6.2D-01, -3.5D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.205128D-01 + MO Center= -3.6D-01, 5.9D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.368941 6 Li s 14 -6.069663 1 Li s - 10 -3.901548 1 Li s 69 1.980822 5 Li s - 127 1.966402 7 Li s 65 1.691285 5 Li s - 123 1.655803 7 Li s 73 -1.421942 5 Li s - 131 -1.376843 7 Li s 26 1.320253 1 Li dxz + 102 9.159231 6 Li s 14 -6.733309 1 Li s + 10 -3.691524 1 Li s 69 1.999165 5 Li s + 127 1.986179 7 Li s 65 1.705233 5 Li s + 123 1.671103 7 Li s 73 -1.480172 5 Li s + 26 1.448256 1 Li dxz 131 -1.440657 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.336513D-01 - MO Center= -2.9D-01, 5.0D-02, -3.0D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.342510D-01 + MO Center= -2.7D-01, 9.1D-02, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.487842 1 Li s 102 -10.507778 6 Li s - 26 -2.224564 1 Li dxz 98 2.065175 6 Li s - 123 -1.867595 7 Li s 65 -1.819109 5 Li s - 127 -1.791610 7 Li s 69 -1.737505 5 Li s - 95 -1.634824 6 Li px 15 1.592281 1 Li px + 14 11.269801 1 Li s 102 -10.272808 6 Li s + 26 -2.173238 1 Li dxz 98 2.047662 6 Li s + 123 -1.806165 7 Li s 65 -1.743003 5 Li s + 127 -1.742679 7 Li s 69 -1.672320 5 Li s + 95 -1.601579 6 Li px 15 1.567722 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.410537D-01 - MO Center= -4.0D-01, -6.1D-03, -4.7D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.403273D-01 + MO Center= -4.0D-01, -7.5D-03, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.362548 5 Li s 131 -5.328438 7 Li s - 69 -2.057866 5 Li s 127 1.930995 7 Li s - 32 1.726102 2 H s 65 -1.726530 5 Li s - 9 -1.709306 1 Li pz 52 -1.702071 4 H s - 7 1.677454 1 Li px 25 1.654291 1 Li dxy + 73 5.277079 5 Li s 131 -5.233307 7 Li s + 69 -2.011131 5 Li s 127 1.872388 7 Li s + 32 1.766925 2 H s 9 -1.735540 1 Li pz + 52 -1.724466 4 H s 7 1.693363 1 Li px + 65 -1.686563 5 Li s 25 1.663992 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.526937D-01 - MO Center= -3.7D-01, 1.9D-01, -3.1D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.536079D-01 + MO Center= -3.6D-01, 2.0D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.554444 1 Li s 102 -2.056464 6 Li s - 32 -1.660569 2 H s 33 -1.668871 2 H s - 73 -1.642131 5 Li s 53 -1.597913 4 H s - 6 -1.559308 1 Li s 52 -1.555725 4 H s - 131 -1.470169 7 Li s 144 1.221953 7 Li dyy + 14 5.503256 1 Li s 102 -2.001327 6 Li s + 33 -1.772065 2 H s 32 -1.720072 2 H s + 53 -1.698698 4 H s 73 -1.647308 5 Li s + 52 -1.617321 4 H s 6 -1.528805 1 Li s + 131 -1.487639 7 Li s 144 1.243947 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.595633D-01 - MO Center= -3.2D-01, 8.2D-02, -3.1D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.597551D-01 + MO Center= -3.0D-01, 6.9D-02, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.349148 7 Li s 73 7.267622 5 Li s - 33 1.781314 2 H s 53 -1.757609 4 H s - 65 -1.705131 5 Li s 123 1.678427 7 Li s - 17 1.452020 1 Li pz 15 -1.419267 1 Li px - 75 -1.192986 5 Li py 133 1.193668 7 Li py + 131 -7.381386 7 Li s 73 7.291334 5 Li s + 33 1.955011 2 H s 53 -1.931154 4 H s + 65 -1.683206 5 Li s 123 1.650486 7 Li s + 17 1.427677 1 Li pz 15 -1.393182 1 Li px + 75 -1.184252 5 Li py 133 1.185787 7 Li py - Vector 84 Occ=0.000000D+00 E= 3.639086D-01 - MO Center= -5.1D-01, -4.7D-01, -5.4D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.641013D-01 + MO Center= -5.3D-01, -4.7D-01, -5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.123402 2 H s 52 -2.128504 4 H s - 69 1.547644 5 Li s 127 -1.517078 7 Li s - 97 -1.333514 6 Li pz 95 1.323811 6 Li px - 11 -1.080104 1 Li px 13 1.083359 1 Li pz - 33 1.066266 2 H s 53 -1.068676 4 H s + 32 2.077302 2 H s 52 -2.082376 4 H s + 69 1.621427 5 Li s 127 -1.587557 7 Li s + 97 -1.284522 6 Li pz 95 1.274935 6 Li px + 11 -1.084317 1 Li px 13 1.087731 1 Li pz + 53 -1.071459 4 H s 33 1.065192 2 H s - Vector 85 Occ=0.000000D+00 E= 3.743000D-01 - MO Center= 3.9D-02, 6.0D-01, 4.6D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.737172D-01 + MO Center= 8.2D-04, 9.0D-01, 4.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.059447 6 Li s 14 -3.567825 1 Li s - 69 -2.887775 5 Li s 127 -2.872093 7 Li s - 10 2.492767 1 Li s 94 1.902641 6 Li s - 65 -1.682584 5 Li s 123 -1.677267 7 Li s - 43 1.656632 3 H s 53 1.492152 4 H s + 102 4.085722 6 Li s 69 -3.045122 5 Li s + 127 -3.030742 7 Li s 14 -2.959181 1 Li s + 10 2.840033 1 Li s 43 1.788734 3 H s + 94 1.703765 6 Li s 65 -1.686590 5 Li s + 123 -1.683427 7 Li s 53 1.588093 4 H s - Vector 86 Occ=0.000000D+00 E= 3.787223D-01 - MO Center= -4.6D-01, -6.6D-01, -4.8D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.791760D-01 + MO Center= -3.6D-01, -6.2D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.827042 1 Li s 6 2.859505 1 Li s - 14 -1.941352 1 Li s 127 -1.773348 7 Li s - 69 -1.748321 5 Li s 27 -1.688287 1 Li dyy - 98 -1.695745 6 Li s 24 -1.380505 1 Li dxx - 29 -1.382320 1 Li dzz 33 1.199743 2 H s + 10 4.061281 1 Li s 6 2.400871 1 Li s + 98 -2.000067 6 Li s 27 -1.510676 1 Li dyy + 127 -1.304997 7 Li s 69 -1.282057 5 Li s + 94 -1.269788 6 Li s 24 -1.250547 1 Li dxx + 29 -1.251808 1 Li dzz 33 0.948652 2 H s - Vector 87 Occ=0.000000D+00 E= 3.830221D-01 - MO Center= -6.1D-02, -3.8D-01, -6.4D-02, r^2= 1.5D+01 + Vector 87 Occ=0.000000D+00 E= 3.821716D-01 + MO Center= -1.2D-01, -8.0D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.822347 1 Li s 73 -7.484985 5 Li s - 131 -7.510876 7 Li s 10 -3.878452 1 Li s - 6 -2.607312 1 Li s 94 -2.186071 6 Li s - 16 1.876757 1 Li py 112 1.773208 6 Li dxx - 117 1.763868 6 Li dzz 115 1.479452 6 Li dyy + 14 15.125247 1 Li s 73 -7.459839 5 Li s + 131 -7.484137 7 Li s 10 -4.548206 1 Li s + 6 -2.991258 1 Li s 94 -2.078004 6 Li s + 16 1.852057 1 Li py 112 1.802569 6 Li dxx + 117 1.791545 6 Li dzz 127 1.486672 7 Li s - Vector 88 Occ=0.000000D+00 E= 3.966330D-01 - MO Center= 3.0D-01, -6.0D-01, 1.9D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.978610D-01 + MO Center= 3.8D-01, -6.0D-01, 9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.598530 2 H s 53 -2.473889 4 H s - 131 1.964208 7 Li s 73 -1.888157 5 Li s - 9 1.327217 1 Li pz 66 -1.227822 5 Li px - 7 -1.219445 1 Li px 126 1.210910 7 Li pz - 52 -1.088094 4 H s 32 1.041826 2 H s + 33 2.774207 2 H s 53 -2.606834 4 H s + 131 2.202665 7 Li s 73 -1.972567 5 Li s + 9 1.384751 1 Li pz 66 -1.289045 5 Li px + 7 -1.201473 1 Li px 126 1.201217 7 Li pz + 52 -1.080519 4 H s 127 -1.041382 7 Li s - Vector 89 Occ=0.000000D+00 E= 3.985292D-01 - MO Center= -6.1D-02, -1.1D+00, 1.0D-01, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 3.986620D-01 + MO Center= -1.3D-01, -1.0D+00, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.309457 6 Li s 98 -2.335533 6 Li s - 10 1.694534 1 Li s 94 -1.641215 6 Li s - 14 -1.574537 1 Li s 6 1.122772 1 Li s - 11 1.038927 1 Li px 13 0.979287 1 Li pz - 73 -0.969461 5 Li s 99 0.945228 6 Li px + 102 3.228045 6 Li s 98 -2.309663 6 Li s + 94 -1.652317 6 Li s 10 1.492286 1 Li s + 73 -1.309515 5 Li s 14 -1.072583 1 Li s + 6 1.038232 1 Li s 11 1.019037 1 Li px + 32 1.001293 2 H s 99 0.944787 6 Li px - Vector 90 Occ=0.000000D+00 E= 4.095601D-01 - MO Center= 2.2D-01, -6.0D-01, 1.5D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.096123D-01 + MO Center= 2.3D-01, -6.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.972993 2 H s 52 -2.926864 4 H s - 95 2.793993 6 Li px 97 -2.771012 6 Li pz - 112 -1.237732 6 Li dxx 117 1.189284 6 Li dzz - 66 -0.985671 5 Li px 131 -0.966057 7 Li s - 73 0.960622 5 Li s 116 -0.940088 6 Li dyz + 32 2.921161 2 H s 52 -2.869592 4 H s + 95 2.769902 6 Li px 97 -2.744032 6 Li pz + 112 -1.219344 6 Li dxx 117 1.167188 6 Li dzz + 116 -0.959325 6 Li dyz 66 -0.952256 5 Li px + 73 0.934574 5 Li s 131 -0.937120 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.221395D-01 - MO Center= 2.0D-01, -1.2D+00, 2.0D-01, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.214130D-01 + MO Center= 2.2D-01, -1.2D+00, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.542788 4 H s 32 3.511723 2 H s - 97 2.022356 6 Li pz 95 1.968070 6 Li px - 125 1.856715 7 Li py 67 1.840750 5 Li py - 117 -1.528339 6 Li dzz 112 -1.502940 6 Li dxx - 53 1.475211 4 H s 33 1.451818 2 H s + 52 3.501770 4 H s 32 3.465308 2 H s + 97 2.112967 6 Li pz 95 2.050452 6 Li px + 125 1.849230 7 Li py 67 1.838502 5 Li py + 53 1.719816 4 H s 33 1.679415 2 H s + 117 -1.553179 6 Li dzz 112 -1.524328 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.252386D-01 - MO Center= -3.4D-01, -5.1D-01, -3.5D-01, r^2= 1.2D+01 + Vector 92 Occ=0.000000D+00 E= 4.252760D-01 + MO Center= -4.1D-01, -4.8D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.987077 1 Li s 26 2.352127 1 Li dxz - 102 -2.301108 6 Li s 8 -1.830791 1 Li py - 6 1.739443 1 Li s 83 1.641928 5 Li dxx - 66 -1.632925 5 Li px 126 -1.596631 7 Li pz - 146 1.602692 7 Li dzz 94 -1.466148 6 Li s + 14 3.384306 1 Li s 26 2.517300 1 Li dxz + 102 -2.409219 6 Li s 8 -2.004578 1 Li py + 6 1.736426 1 Li s 66 -1.687377 5 Li px + 83 1.666472 5 Li dxx 126 -1.662134 7 Li pz + 146 1.636787 7 Li dzz 94 -1.445692 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.319621D-01 - MO Center= -3.3D-01, -1.3D+00, -3.6D-01, r^2= 8.9D+00 + Vector 93 Occ=0.000000D+00 E= 4.319589D-01 + MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.160548 1 Li s 7 2.575305 1 Li px - 26 2.427957 1 Li dxz 9 2.313664 1 Li pz - 95 2.246968 6 Li px 97 2.258199 6 Li pz - 114 -2.153856 6 Li dxz 131 -1.867991 7 Li s - 73 -1.799008 5 Li s 8 -1.620421 1 Li py + 14 4.013891 1 Li s 7 2.515539 1 Li px + 9 2.262608 1 Li pz 26 2.209861 1 Li dxz + 95 2.122173 6 Li px 97 2.129503 6 Li pz + 114 -2.025420 6 Li dxz 131 -1.864202 7 Li s + 73 -1.794770 5 Li s 8 -1.492220 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.413864D-01 - MO Center= -3.8D-01, -2.1D-01, -3.1D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.429018D-01 + MO Center= -3.9D-01, -1.9D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.944509 1 Li pz 7 3.763392 1 Li px - 28 -2.378889 1 Li dyz 25 2.349650 1 Li dxy - 126 -2.344858 7 Li pz 146 2.312238 7 Li dzz - 66 2.294141 5 Li px 83 -2.254651 5 Li dxx - 125 -2.189872 7 Li py 67 2.164240 5 Li py + 9 -3.922186 1 Li pz 7 3.751148 1 Li px + 28 -2.391880 1 Li dyz 25 2.361255 1 Li dxy + 126 -2.371978 7 Li pz 146 2.336588 7 Li dzz + 66 2.320673 5 Li px 83 -2.279593 5 Li dxx + 125 -2.241072 7 Li py 67 2.218249 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.712106D-01 - MO Center= -5.7D-02, -8.0D-01, -5.2D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.725182D-01 + MO Center= -8.5D-02, -8.4D-01, -7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.939738 2 H s 52 -4.940381 4 H s - 67 -1.515242 5 Li py 125 1.516758 7 Li py - 87 -1.382977 5 Li dyz 142 1.387666 7 Li dxy - 124 -1.367422 7 Li px 68 1.349847 5 Li pz - 33 -1.320006 2 H s 53 1.305955 4 H s + 32 5.105038 2 H s 52 -5.094712 4 H s + 67 -1.501288 5 Li py 125 1.503886 7 Li py + 87 -1.400428 5 Li dyz 142 1.406930 7 Li dxy + 124 -1.388354 7 Li px 68 1.368963 5 Li pz + 9 -1.188397 1 Li pz 131 -1.186537 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.851672D-01 - MO Center= -2.9D-01, 9.6D-02, -3.1D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.846286D-01 + MO Center= -2.8D-01, 2.6D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.856697 1 Li px 9 2.832907 1 Li pz - 52 -2.844577 4 H s 24 2.757722 1 Li dxx - 29 2.739574 1 Li dzz 32 -2.735226 2 H s - 95 2.060486 6 Li px 97 1.998630 6 Li pz - 114 -1.979459 6 Li dxz 42 1.942924 3 H s + 7 2.772874 1 Li px 9 2.739615 1 Li pz + 52 -2.703022 4 H s 24 2.689450 1 Li dxx + 29 2.665493 1 Li dzz 32 -2.554838 2 H s + 42 2.110478 3 H s 95 2.035496 6 Li px + 97 1.969326 6 Li pz 114 -1.896010 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.082388D-01 - MO Center= 2.3D-01, -4.9D-01, 2.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.077213D-01 + MO Center= 2.3D-01, -5.7D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.226694 2 H s 52 4.149632 4 H s - 102 -3.600558 6 Li s 53 -3.150590 4 H s - 33 -3.130950 2 H s 98 3.060845 6 Li s - 10 -3.005412 1 Li s 14 2.792857 1 Li s - 127 2.439432 7 Li s 69 2.390597 5 Li s + 32 4.492590 2 H s 52 4.420931 4 H s + 102 -3.735462 6 Li s 53 -3.136536 4 H s + 33 -3.113191 2 H s 98 2.981534 6 Li s + 14 2.928481 1 Li s 10 -2.830584 1 Li s + 127 2.414336 7 Li s 69 2.368048 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.334399D-01 + MO Center= -1.5D-01, 1.9D-02, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.291356 2 H s 52 -2.235419 4 H s + 33 -2.042830 2 H s 53 1.976961 4 H s + 9 1.909541 1 Li pz 7 -1.834709 1 Li px + 25 -1.225995 1 Li dxy 28 1.228001 1 Li dyz + 66 -1.093019 5 Li px 126 1.070480 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.360139D-01 + MO Center= 1.9D-01, 1.0D+00, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -11.376306 6 Li s 14 10.665407 1 Li s + 43 -3.186503 3 H s 95 -3.160447 6 Li px + 97 -3.063521 6 Li pz 150 3.003361 8 H s + 149 -2.965042 8 H s 42 2.889740 3 H s + 112 2.545929 6 Li dxx 117 2.492776 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.656528D-01 + MO Center= -4.9D-02, 2.9D-01, -1.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.487063 4 H s 32 2.416495 2 H s + 65 2.262111 5 Li s 131 -2.268218 7 Li s + 73 2.166537 5 Li s 123 -2.115613 7 Li s + 97 -1.578859 6 Li pz 95 1.479488 6 Li px + 88 -1.071124 5 Li dzz 53 1.064097 4 H s + + Vector 101 Occ=0.000000D+00 E= 5.665398D-01 + MO Center= -1.4D-01, 3.6D-01, -4.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.532733 1 Li s 98 -4.009790 6 Li s + 6 3.174591 1 Li s 33 2.846630 2 H s + 53 2.782263 4 H s 94 2.122789 6 Li s + 102 -1.842418 6 Li s 10 1.722416 1 Li s + 24 -1.713592 1 Li dxx 42 1.701047 3 H s + + Vector 102 Occ=0.000000D+00 E= 6.661791D-01 + MO Center= -1.1D-01, 1.9D-01, -1.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.823338 1 Li s 94 2.797573 6 Li s + 131 -2.803314 7 Li s 73 -2.782895 5 Li s + 8 -2.503565 1 Li py 6 2.420810 1 Li s + 29 -2.291210 1 Li dzz 27 -2.273722 1 Li dyy + 24 -2.261978 1 Li dxx 68 1.869854 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.396449D-01 + MO Center= 1.1D-01, -9.0D-01, 1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.107024 2 H s 52 -4.084688 4 H s + 124 -0.898887 7 Li px 68 0.868881 5 Li pz + 97 -0.811993 6 Li pz 95 0.791712 6 Li px + 125 0.751183 7 Li py 67 -0.730858 5 Li py + 24 0.645319 1 Li dxx 29 -0.610612 1 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.501454D-01 + MO Center= 1.8D-01, -6.8D-01, 1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.310013 6 Li s 14 2.947962 1 Li s + 10 2.302983 1 Li s 98 -1.899128 6 Li s + 52 -1.852642 4 H s 32 -1.835155 2 H s + 102 -1.508765 6 Li s 65 1.190428 5 Li s + 123 1.138657 7 Li s 7 -1.087282 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.644160D-01 + MO Center= -1.0D-01, -1.1D+00, -5.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.102782 1 Li pz 7 2.004654 1 Li px + 33 1.449059 2 H s 53 -1.452450 4 H s + 127 -1.262965 7 Li s 29 -1.255293 1 Li dzz + 69 1.253136 5 Li s 24 1.215688 1 Li dxx + 65 -1.181610 5 Li s 123 1.159571 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.092756D-01 + MO Center= 1.4D-01, 1.2D+00, 1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.809891 1 Li s 102 -1.526024 6 Li s + 32 1.373018 2 H s 52 1.350594 4 H s + 7 -1.304363 1 Li px 9 -1.239457 1 Li pz + 94 0.958645 6 Li s 10 -0.885141 1 Li s + 98 0.790393 6 Li s 26 -0.700099 1 Li dxz + + Vector 107 Occ=0.000000D+00 E= 8.187190D-01 + MO Center= 2.4D-01, 2.2D+00, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.803255 3 H px 49 -0.785097 3 H pz + 154 -0.787521 8 H px 156 0.767494 8 H pz + 32 0.649724 2 H s 52 -0.645489 4 H s + 112 -0.319176 6 Li dxx 117 0.305928 6 Li dzz + 95 0.300493 6 Li px 97 -0.286191 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.313144D-01 + MO Center= 1.6D-01, 1.3D+00, 1.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.221534 4 H s 32 2.141146 2 H s + 102 -1.800510 6 Li s 98 1.680572 6 Li s + 10 -1.424731 1 Li s 33 -1.400640 2 H s + 53 -1.388393 4 H s 65 -1.301752 5 Li s + 123 -1.215416 7 Li s 127 0.951726 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.516825D-01 + MO Center= 1.5D-01, 1.2D+00, 1.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.902497 6 Li s 52 1.872363 4 H s + 32 1.758364 2 H s 95 1.146918 6 Li px + 97 1.130853 6 Li pz 102 1.111098 6 Li s + 155 -0.941191 8 H py 48 0.903539 3 H py + 53 -0.649046 4 H s 33 -0.642349 2 H s + + Vector 110 Occ=0.000000D+00 E= 8.565106D-01 + MO Center= 1.6D-01, -4.8D-01, 2.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.914692 7 Li s 65 1.785605 5 Li s + 32 1.415833 2 H s 52 -1.089438 4 H s + 142 0.889575 7 Li dxy 87 -0.866028 5 Li dyz + 146 0.768231 7 Li dzz 83 -0.749245 5 Li dxx + 69 0.707373 5 Li s 131 0.612657 7 Li s + + Vector 111 Occ=0.000000D+00 E= 9.181640D-01 + MO Center= 1.2D-01, -3.7D-01, 1.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.990380 7 Li s 65 1.873566 5 Li s + 94 -1.821395 6 Li s 115 1.163607 6 Li dyy + 102 -1.155839 6 Li s 69 0.946812 5 Li s + 127 0.944719 7 Li s 146 -0.872910 7 Li dzz + 83 -0.841514 5 Li dxx 53 -0.812899 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.091776D+00 + MO Center= -2.8D-01, 2.3D-01, -4.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.784362 5 Li dxy 139 -0.740923 7 Li dyz + 81 0.677708 5 Li dyz 136 -0.661565 7 Li dxy + 77 -0.536418 5 Li dxx 140 0.503356 7 Li dzz + 53 -0.478019 4 H s 33 0.468442 2 H s + 84 -0.420541 5 Li dxy 145 0.396475 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.103069D+00 + MO Center= -4.3D-01, 2.7D-01, -2.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.510703 1 Li s 139 -0.950358 7 Li dyz + 78 -0.918086 5 Li dxy 10 0.745828 1 Li s + 136 -0.621558 7 Li dxy 131 -0.594879 7 Li s + 73 -0.585115 5 Li s 81 -0.575883 5 Li dyz + 148 0.534705 8 H s 69 -0.518407 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.110114D+00 + MO Center= 1.2D+00, 1.5D-01, -1.8D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.269635 6 Li s 53 1.238446 4 H s + 79 -1.153815 5 Li dxz 65 -1.094433 5 Li s + 52 0.868186 4 H s 80 0.823864 5 Li dyy + 97 0.729450 6 Li pz 102 0.654525 6 Li s + 85 0.628906 5 Li dxz 131 -0.605138 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.110737D+00 + MO Center= -1.8D+00, 1.6D-01, 1.3D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.377461 2 H s 123 -1.184115 7 Li s + 137 -1.123176 7 Li dxz 32 1.014687 2 H s + 98 -0.880729 6 Li s 138 0.835106 7 Li dyy + 95 0.822710 6 Li px 139 -0.679110 7 Li dyz + 143 0.609726 7 Li dxz 53 -0.559918 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.133191D+00 + MO Center= -3.5D-01, 1.7D-02, -3.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.688478 7 Li s 65 1.591309 5 Li s + 137 -0.970727 7 Li dxz 79 0.930503 5 Li dxz + 144 0.867004 7 Li dyy 86 -0.851608 5 Li dyy + 127 -0.853942 7 Li s 69 0.772842 5 Li s + 82 -0.770163 5 Li dzz 135 0.756020 7 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.136498D+00 + MO Center= -1.4D+00, -2.2D-01, 5.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.711509 7 Li s 6 -2.266031 1 Li s + 10 -1.843289 1 Li s 32 -1.252389 2 H s + 145 1.222770 7 Li dyz 127 1.139458 7 Li s + 9 -1.129667 1 Li pz 139 -1.120141 7 Li dyz + 141 -0.935766 7 Li dxx 126 -0.888445 7 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.136905D+00 + MO Center= 5.0D-01, -5.0D-01, -1.4D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.981376 1 Li s 10 3.078363 1 Li s + 65 -2.861880 5 Li s 69 -1.562163 5 Li s + 94 -1.280817 6 Li s 98 -1.283129 6 Li s + 27 -1.267106 1 Li dyy 84 -1.140665 5 Li dxy + 52 1.124102 4 H s 78 1.061045 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.147535D+00 + MO Center= 1.2D-01, -1.1D+00, 5.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.976719 6 Li s 53 1.510344 4 H s + 123 -1.511398 7 Li s 33 1.467031 2 H s + 65 -1.428669 5 Li s 10 -1.327510 1 Li s + 32 1.055034 2 H s 6 1.044558 1 Li s + 52 1.044906 4 H s 73 -0.803010 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.157635D+00 + MO Center= -5.8D-02, -3.7D-01, -1.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.228402 6 Li s 53 -1.929234 4 H s + 33 -1.862929 2 H s 94 1.598307 6 Li s + 14 -1.478461 1 Li s 10 1.336570 1 Li s + 131 1.252646 7 Li s 73 1.202404 5 Li s + 102 -1.123044 6 Li s 52 -1.018117 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.165109D+00 + MO Center= 3.8D-01, -8.8D-01, -4.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.168763 6 Li s 65 1.977736 5 Li s + 112 -1.685031 6 Li dxx 115 -1.485741 6 Li dyy + 53 -1.182691 4 H s 111 -1.125525 6 Li dzz + 6 1.119881 1 Li s 32 1.098829 2 H s + 52 -1.042785 4 H s 117 -0.952875 6 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.166003D+00 + MO Center= -1.3D-01, -9.2D-01, 6.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.716401 6 Li s 123 2.276786 7 Li s + 32 -1.645858 2 H s 33 -1.619393 2 H s + 52 1.620632 4 H s 117 -1.397716 6 Li dzz + 73 1.252075 5 Li s 53 1.212958 4 H s + 65 -1.062414 5 Li s 106 -1.012516 6 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.173581D+00 + MO Center= -1.3D-02, -1.2D+00, -2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.320105 6 Li s 98 1.127118 6 Li s + 110 0.948030 6 Li dyz 107 0.927249 6 Li dxy + 22 0.846763 1 Li dyz 19 0.833783 1 Li dxy + 113 -0.821741 6 Li dxy 116 -0.825006 6 Li dyz + 102 -0.769507 6 Li s 28 -0.723574 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.195539D+00 + MO Center= -9.0D-01, -1.2D+00, -8.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.017355 5 Li s 123 -1.954591 7 Li s + 33 1.652550 2 H s 53 -1.649432 4 H s + 73 -1.361458 5 Li s 131 1.336005 7 Li s + 19 0.987232 1 Li dxy 22 -0.982361 1 Li dyz + 25 -0.923840 1 Li dxy 28 0.906183 1 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.206156D+00 + MO Center= 2.0D-01, -1.3D+00, 9.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.596826 1 Li s 94 -4.561617 6 Li s + 65 2.582103 5 Li s 123 2.028778 7 Li s + 98 -1.801255 6 Li s 27 -1.675593 1 Li dyy + 102 1.558607 6 Li s 114 -1.433438 6 Li dxz + 108 1.369514 6 Li dxz 115 1.348210 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.209160D+00 + MO Center= 4.2D-01, -1.1D+00, 5.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.464879 7 Li s 65 -1.754424 5 Li s + 110 -1.139302 6 Li dyz 107 1.050065 6 Li dxy + 146 -1.010732 7 Li dzz 144 -0.988196 7 Li dyy + 141 -0.924515 7 Li dxx 83 0.829480 5 Li dxx + 135 -0.784217 7 Li dxx 88 0.763142 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.216076D+00 + MO Center= -2.6D-01, -1.0D+00, -2.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.340179 2 H s 52 1.308260 4 H s + 10 0.990526 1 Li s 19 -0.893321 1 Li dxy + 22 -0.849998 1 Li dyz 14 0.748465 1 Li s + 107 0.739199 6 Li dxy 110 0.674289 6 Li dyz + 6 -0.654081 1 Li s 117 -0.620442 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.252067D+00 + MO Center= -6.4D-01, -9.7D-01, -6.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.284412 6 Li s 6 -2.630752 1 Li s + 10 -2.437035 1 Li s 20 1.517738 1 Li dxz + 69 1.479312 5 Li s 127 1.479835 7 Li s + 26 -1.170593 1 Li dxz 115 -1.064735 6 Li dyy + 9 -0.964475 1 Li pz 143 -0.967724 7 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.288764D+00 + MO Center= -7.9D-01, -1.0D+00, -7.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.296862 5 Li s 123 -1.182909 7 Li s + 28 1.114933 1 Li dyz 25 -1.103270 1 Li dxy + 22 -0.997700 1 Li dyz 19 0.980536 1 Li dxy + 9 0.840114 1 Li pz 7 -0.832795 1 Li px + 24 -0.630488 1 Li dxx 23 -0.616173 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.319122D+00 + MO Center= 2.2D-01, 2.6D+00, 2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.285970 8 H s 41 6.248133 3 H s + 47 2.812233 3 H px 154 2.802199 8 H px + 49 2.785243 3 H pz 156 2.776150 8 H pz + 14 2.043818 1 Li s 102 -1.724116 6 Li s + 42 1.310836 3 H s 149 -1.228331 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.416504D+00 + MO Center= 1.5D-01, -7.6D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.572427 7 Li s 65 5.466049 5 Li s + 146 -2.148952 7 Li dzz 83 -2.106746 5 Li dxx + 141 -2.015413 7 Li dxx 88 -1.981938 5 Li dzz + 144 -1.912942 7 Li dyy 86 -1.880658 5 Li dyy + 6 1.720249 1 Li s 98 -1.369776 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.462485D+00 + MO Center= -3.5D-01, -3.2D-01, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.374202 5 Li s 123 12.229214 7 Li s + 6 9.998236 1 Li s 94 5.779041 6 Li s + 88 -4.252503 5 Li dzz 86 -4.215741 5 Li dyy + 141 -4.201689 7 Li dxx 144 -4.167548 7 Li dyy + 83 -4.086993 5 Li dxx 146 -4.047604 7 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.468969D+00 + MO Center= -1.0D-01, -2.3D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.271949 5 Li s 123 -13.196201 7 Li s + 83 -4.560982 5 Li dxx 86 -4.557808 5 Li dyy + 88 -4.529365 5 Li dzz 144 4.532735 7 Li dyy + 146 4.541869 7 Li dzz 141 4.505928 7 Li dxx + 80 -2.416062 5 Li dyy 138 2.409238 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.508619D+00 + MO Center= 3.7D-02, -5.2D-01, 9.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.340438 7 Li s 65 9.094790 5 Li s + 141 3.145939 7 Li dxx 144 3.097944 7 Li dyy + 88 -3.060805 5 Li dzz 86 -3.012445 5 Li dyy + 146 2.963881 7 Li dzz 83 -2.877583 5 Li dxx + 140 1.710007 7 Li dzz 77 -1.670606 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.540317D+00 + MO Center= 2.5D-01, -1.1D+00, 2.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.888003 6 Li s 6 10.872188 1 Li s + 65 -8.381388 5 Li s 123 -8.346336 7 Li s + 112 -6.292505 6 Li dxx 117 -6.291821 6 Li dzz + 115 -5.990427 6 Li dyy 27 -4.017214 1 Li dyy + 24 -3.795202 1 Li dxx 29 -3.809295 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.581592D+00 + MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.910788 1 Li s 94 -13.111220 6 Li s + 24 -6.676525 1 Li dxx 29 -6.666818 1 Li dzz + 27 -6.073634 1 Li dyy 112 5.299128 6 Li dxx + 117 5.285231 6 Li dzz 115 4.491845 6 Li dyy + 14 4.243652 1 Li s 123 -3.807188 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.251830D+00 + MO Center= 2.8D-01, 2.8D+00, 2.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.277606 1 Li s 131 -2.086029 7 Li s + 73 -2.066793 5 Li s 148 1.799947 8 H s + 41 1.224700 3 H s 149 -1.215775 8 H s + 42 -1.208015 3 H s 147 -1.193284 8 H s + 40 -1.051039 3 H s 43 0.821101 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.338642D+00 + MO Center= 2.1D-01, 2.8D+00, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.395889 6 Li s 14 4.031383 1 Li s + 41 -3.735230 3 H s 148 3.514222 8 H s + 42 2.247767 3 H s 149 -2.043614 8 H s + 43 -1.796676 3 H s 150 1.632989 8 H s + 40 1.176360 3 H s 147 -1.027790 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.396435D+00 + MO Center= 2.4D-01, -1.1D+00, 4.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.404343 4 H s 32 3.103602 2 H s + 51 -2.150409 4 H s 31 -1.975551 2 H s + 53 -1.759589 4 H s 33 -1.657973 2 H s + 98 1.301864 6 Li s 50 1.226407 4 H s + 30 1.125577 2 H s 6 0.933705 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.407923D+00 + MO Center= 8.6D-02, -1.1D+00, 2.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.683750 2 H s 52 -3.401279 4 H s + 31 -2.171563 2 H s 51 1.990098 4 H s + 30 1.227726 2 H s 33 -1.195050 2 H s + 50 -1.125767 4 H s 53 1.055170 4 H s + 95 0.791871 6 Li px 97 -0.768823 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.204650D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.631132 8 H s 41 0.614209 3 H s + 14 0.537144 1 Li s 44 0.524573 3 H px + 151 -0.523060 8 H px 46 0.519635 3 H pz + 153 -0.518629 8 H pz 42 -0.467142 3 H s + 73 -0.452320 5 Li s 131 -0.452824 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.569494D+00 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.924031 5 Li s 123 -0.902755 7 Li s + 153 0.620493 8 H pz 151 -0.614072 8 H px + 46 0.576670 3 H pz 44 -0.571063 3 H px + 156 -0.315928 8 H pz 154 0.313304 8 H px + 49 -0.303061 3 H pz 47 0.300960 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.610855D+00 + MO Center= 2.8D-01, 2.6D+00, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.417636 7 Li s 65 1.386369 5 Li s + 152 0.904065 8 H py 45 0.762545 3 H py + 14 -0.624545 1 Li s 141 -0.615252 7 Li dxx + 88 -0.609752 5 Li dzz 146 -0.594055 7 Li dzz + 6 -0.587148 1 Li s 83 -0.578524 5 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.737900D+00 + MO Center= 1.6D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.139997 2 H s 52 -1.140863 4 H s + 35 -0.736709 2 H py 55 0.737316 4 H py + 38 0.515189 2 H py 58 -0.514148 4 H py + 56 0.421053 4 H pz 131 0.416004 7 Li s + 34 -0.413083 2 H px 73 -0.410904 5 Li s + + Vector 145 Occ=0.000000D+00 E= 3.762545D+00 + MO Center= 1.5D-01, -8.9D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.030277 6 Li s 32 -0.871089 2 H s + 52 -0.850009 4 H s 10 0.714748 1 Li s + 35 0.698807 2 H py 55 0.697371 4 H py + 102 -0.584460 6 Li s 38 -0.496565 2 H py + 58 -0.493791 4 H py 14 0.441779 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.808035D+00 + MO Center= 1.8D-01, 9.4D-01, 1.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.567591 2 H pz 54 -0.569171 4 H px + 46 -0.497501 3 H pz 44 0.493246 3 H px + 153 0.443950 8 H pz 151 -0.440126 8 H px + 39 -0.421301 2 H pz 57 0.422173 4 H px + 49 0.364729 3 H pz 9 -0.361194 1 Li pz + + Vector 147 Occ=0.000000D+00 E= 3.809794D+00 + MO Center= 2.0D-01, 6.5D-01, 2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.644472 2 H pz 54 -0.647035 4 H px + 52 -0.627852 4 H s 32 0.617491 2 H s + 39 -0.481410 2 H pz 57 0.482970 4 H px + 9 -0.441604 1 Li pz 7 0.438754 1 Li px + 153 -0.439563 8 H pz 46 0.436656 3 H pz + + Vector 148 Occ=0.000000D+00 E= 3.823430D+00 + MO Center= 1.5D-01, 1.0D+00, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.342464 1 Li s 102 -1.068564 6 Li s + 6 -0.855041 1 Li s 45 0.742082 3 H py + 152 -0.601514 8 H py 7 -0.575066 1 Li px + 9 -0.573164 1 Li pz 36 0.566850 2 H pz + 54 0.562713 4 H px 48 -0.554221 3 H py + + Vector 149 Occ=0.000000D+00 E= 3.830386D+00 + MO Center= 1.8D-01, 5.1D-01, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233976 1 Li s 65 1.104582 5 Li s + 123 1.105865 7 Li s 14 -0.869319 1 Li s + 32 -0.847930 2 H s 52 -0.851448 4 H s + 152 -0.599424 8 H py 45 0.585753 3 H py + 54 -0.567821 4 H px 36 -0.561448 2 H pz + + Vector 150 Occ=0.000000D+00 E= 4.003330D+00 + MO Center= -5.2D-03, -1.1D+00, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.879631 7 Li s 34 0.871435 2 H px + 37 -0.849039 2 H px 65 0.830416 5 Li s + 56 -0.744237 4 H pz 59 0.726445 4 H pz + 35 -0.519671 2 H py 38 0.516353 2 H py + 55 0.462752 4 H py 58 -0.455821 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.010054D+00 + MO Center= 3.6D-01, -1.2D+00, 2.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.054889 6 Li s 56 0.859486 4 H pz + 59 -0.821619 4 H pz 34 0.724950 2 H px + 37 -0.693183 2 H px 65 -0.617340 5 Li s + 115 -0.529983 6 Li dyy 102 -0.445813 6 Li s + 123 -0.444675 7 Li s 55 -0.411136 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.298857D+00 + MO Center= -2.3D-01, -4.1D-01, -3.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.657221 5 Li s 123 2.559470 7 Li s + 6 -2.122460 1 Li s 94 1.913245 6 Li s + 60 -0.929733 5 Li s 118 -0.892818 7 Li s + 1 0.740579 1 Li s 61 0.742979 5 Li s + 119 0.713265 7 Li s 89 -0.673321 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.319065D+00 + MO Center= -4.3D-01, 2.4D-01, -3.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.357514 7 Li s 65 3.246411 5 Li s + 118 1.174599 7 Li s 60 -1.136164 5 Li s + 119 -0.932017 7 Li s 61 0.900936 5 Li s + 73 0.862239 5 Li s 131 -0.861922 7 Li s + 141 0.852156 7 Li dxx 146 0.847610 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.356444D+00 + MO Center= -6.4D-01, -8.6D-01, -6.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.345580 1 Li s 65 1.717697 5 Li s + 123 1.700305 7 Li s 1 -1.222896 1 Li s + 14 1.102350 1 Li s 2 0.998016 1 Li s + 94 -0.891927 6 Li s 27 -0.844472 1 Li dyy + 10 -0.835088 1 Li s 24 -0.806061 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.398379D+00 + MO Center= 5.0D-01, -1.5D+00, 4.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.459856 6 Li s 6 2.314395 1 Li s + 89 -1.385318 6 Li s 90 1.171198 6 Li s + 106 -0.876527 6 Li dxx 111 -0.877461 6 Li dzz + 115 -0.866721 6 Li dyy 112 -0.852948 6 Li dxx + 117 -0.853774 6 Li dzz 109 -0.779343 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.006289D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.638913 8 H s 41 1.608729 3 H s + 14 1.419961 1 Li s 102 -1.377113 6 Li s + 47 0.958863 3 H px 154 0.954829 8 H px + 49 0.949766 3 H pz 156 0.945990 8 H pz + 44 -0.827409 3 H px 151 -0.825403 8 H px alpha - beta orbital overlaps @@ -79248,83 +124075,83 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.659 0.917 0.669 + beta 1 2 3 4 5 6 7 8 9 8 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.653 0.918 0.666 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.904 0.884 0.751 0.939 0.949 0.923 0.547 0.666 0.795 0.638 + overlap 0.902 0.888 0.752 0.935 0.952 0.924 0.544 0.648 0.795 0.632 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.680 0.612 0.862 0.760 0.633 0.746 0.498 0.741 0.825 0.956 + overlap 0.658 0.599 0.853 0.758 0.620 0.739 0.478 0.731 0.808 0.963 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 34 35 36 38 40 37 39 - overlap 0.927 0.962 0.911 0.946 0.860 0.846 0.751 0.823 0.861 0.815 + beta 32 31 33 34 35 36 37 40 38 39 + overlap 0.927 0.956 0.910 0.949 0.839 0.807 0.809 0.856 0.851 0.868 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 45 47 45 49 52 - overlap 0.953 0.908 0.830 0.973 0.863 0.634 0.868 0.674 0.848 0.851 + beta 41 42 43 44 46 48 47 45 49 52 + overlap 0.952 0.902 0.840 0.968 0.882 0.628 0.871 0.693 0.838 0.840 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 53 54 55 56 59 58 57 60 - overlap 0.744 0.784 0.816 0.889 0.885 0.770 0.771 0.732 0.764 0.934 + beta 51 50 53 54 55 56 59 57 58 60 + overlap 0.769 0.775 0.832 0.865 0.825 0.773 0.774 0.722 0.777 0.930 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.923 0.950 0.916 0.943 0.986 0.985 0.948 0.954 0.691 0.762 + beta 61 62 63 64 66 65 67 68 70 70 + overlap 0.919 0.949 0.913 0.943 0.985 0.984 0.944 0.950 0.682 0.703 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.903 0.992 0.982 0.989 0.983 0.939 0.901 0.977 0.886 0.892 + overlap 0.895 0.993 0.981 0.988 0.977 0.937 0.910 0.977 0.898 0.897 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 84 85 83 87 86 88 89 90 - overlap 0.974 0.873 0.814 0.960 0.814 0.701 0.672 0.894 0.943 0.922 + beta 81 82 84 85 83 86 87 89 88 90 + overlap 0.976 0.876 0.799 0.948 0.798 0.753 0.701 0.850 0.803 0.914 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 93 94 96 95 97 99 98 101 - overlap 0.851 0.668 0.682 0.994 0.988 0.992 0.997 0.993 0.983 0.993 + beta 91 92 93 94 96 95 97 99 98 101 + overlap 0.858 0.685 0.741 0.995 0.989 0.992 0.997 0.994 0.985 0.992 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.984 0.998 0.996 0.999 0.996 0.997 0.999 0.996 0.998 0.998 + overlap 0.985 0.998 0.996 0.999 0.997 0.996 0.999 0.996 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 118 119 116 121 - overlap 0.997 0.947 0.959 0.660 0.598 0.638 0.766 0.666 0.822 0.627 + beta 111 112 113 114 115 118 117 119 116 121 + overlap 0.998 0.958 0.968 0.663 0.771 0.634 0.811 0.643 0.824 0.551 alpha 121 122 123 124 125 126 127 128 129 130 - beta 122 123 120 126 124 125 127 128 129 130 - overlap 0.738 0.716 0.656 0.729 0.887 0.722 0.943 0.971 0.995 0.998 + beta 123 122 120 125 124 126 127 128 130 129 + overlap 0.795 0.702 0.621 0.873 0.998 0.951 0.939 0.971 0.999 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.997 0.982 0.963 0.965 0.940 0.954 0.997 0.997 1.000 1.000 + overlap 0.997 0.986 0.968 0.968 0.940 0.952 0.996 0.996 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 1.000 0.998 0.998 0.962 0.962 0.927 + overlap 1.000 0.999 0.999 0.999 0.999 0.795 0.795 0.894 0.894 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.927 0.998 1.000 0.991 0.989 1.000 + overlap 1.000 0.998 1.000 0.989 0.987 1.000 -------------------------- Expectation value of S2: @@ -79334,13 +124161,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.28448620 y = -0.85436885 z = -0.28742368 + x = -0.27888482 y = -0.85317101 z = -0.28186049 moments of inertia (a.u.) ------------------ - 409.373852645828 9.916438238765 126.337560940097 - 9.916438238765 496.134071516475 10.983979591137 - 126.337560940097 10.983979591137 403.934196029628 + 407.532175841050 9.624197028505 124.893356783106 + 9.624197028505 493.325520522419 10.685986277274 + 124.893356783106 10.685986277274 402.133548131674 Multipole analysis of the density --------------------------------- @@ -79349,20 +124176,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.629403 3.118048 0.519696 -3.008340 - 1 0 1 0 -0.780903 3.702175 3.753068 -8.236146 - 1 0 0 1 0.636448 3.137979 0.532903 -3.034433 + 1 1 0 0 0.659106 3.100610 0.506992 -2.948496 + 1 0 1 0 -0.791784 3.691032 3.740533 -8.223348 + 1 0 0 1 0.667485 3.122229 0.520253 -2.974997 - 2 2 0 0 -2.410142 -65.665045 -48.413204 111.668107 - 2 1 1 0 -0.110154 -0.663967 -0.587321 1.141134 - 2 1 0 1 -11.405537 21.391054 24.351750 -57.148341 - 2 0 2 0 -8.102826 -64.254294 -57.725980 113.877448 - 2 0 1 1 -0.186935 -0.525947 -0.504345 0.843358 - 2 0 0 2 -2.021699 -66.786788 -49.361817 114.126905 + 2 2 0 0 -2.520779 -65.370282 -48.068027 110.917530 + 2 1 1 0 -0.132316 -0.708774 -0.606908 1.183366 + 2 1 0 1 -11.322571 21.099297 24.040308 -56.462175 + 2 0 2 0 -8.024278 -63.952677 -57.378477 113.306876 + 2 0 1 1 -0.205621 -0.568658 -0.523919 0.886955 + 2 0 0 2 -2.142252 -66.490440 -49.007308 113.355496 Line search: - step= 1.00 grad=-5.1D-03 hess= 3.5D-03 energy= -29.699902 mode=downhill - new step= 0.73 predicted energy= -29.700151 + step= 1.00 grad=-4.9D-03 hess= 3.2D-03 energy= -29.699601 mode=downhill + new step= 0.75 predicted energy= -29.699807 -------- Step 18 @@ -79376,14 +124203,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.07287845 -1.43144785 -1.06741997 - 2 h 1.0000 -0.90600949 -1.14117402 1.26463790 - 3 h 1.0000 -0.03763942 2.75760931 -0.02310203 - 4 h 1.0000 1.25951239 -1.13082513 -0.92095629 - 5 li 3.0000 1.46322908 0.26404515 -2.29761478 - 6 li 3.0000 1.02562709 -1.57197975 1.00282987 - 7 li 3.0000 -2.26413982 0.24253186 1.50432572 - 8 h 1.0000 0.55704513 2.72143253 0.56625905 + 1 li 3.0000 -1.07380341 -1.43379166 -1.06826733 + 2 h 1.0000 -0.90270273 -1.13140433 1.25152262 + 3 h 1.0000 -0.04446452 2.74779011 -0.02983313 + 4 h 1.0000 1.24646508 -1.12108659 -0.91754064 + 5 li 3.0000 1.46469861 0.26624289 -2.28349735 + 6 li 3.0000 1.02657211 -1.57140738 1.00379258 + 7 li 3.0000 -2.25006561 0.24486107 1.50562191 + 8 h 1.0000 0.55804697 2.70898799 0.56716083 Atomic Mass ----------- @@ -79392,13 +124219,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.5699187532 + Effective nuclear repulsion energy (a.u.) 17.6072368127 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.1588238241 -8.0946584076 -3.1875876007 + -3.1000011805 -8.0842440703 -3.1288966613 NWChem DFT Module @@ -79432,9 +124259,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -79458,7 +124285,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -79470,1969 +124297,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1368.0 - Time prior to 1st pass: 1368.0 + Time after variat. SCF: 93.5 + Time prior to 1st pass: 93.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 - Grid integrated density: 15.000017282498 + Grid integrated density: 15.000017363058 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7000991489 -4.73D+01 4.07D-04 5.68D-05 1372.0 - 1.37D-04 5.19D-05 - Grid integrated density: 15.000017256323 + d= 0,ls=0.0,diis 1 -29.6997546786 -4.73D+01 4.26D-04 5.13D-05 93.7 + 1.35D-04 4.60D-05 + Grid integrated density: 15.000017358958 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -29.7001477900 -4.86D-05 1.13D-04 4.29D-06 1376.0 - 4.30D-05 3.91D-06 - Grid integrated density: 15.000017161103 + d= 0,ls=0.0,diis 2 -29.6997992752 -4.46D-05 1.18D-04 3.99D-06 93.9 + 4.22D-05 3.64D-06 + Grid integrated density: 15.000017263571 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -29.7001505790 -2.79D-06 5.82D-05 1.10D-06 1379.9 - 1.00D-05 9.06D-07 - Grid integrated density: 15.000017169257 + d= 0,ls=0.0,diis 3 -29.6998019080 -2.63D-06 7.60D-05 1.12D-06 94.2 + 9.50D-06 9.23D-07 + Grid integrated density: 15.000017270574 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -29.7001518060 -1.23D-06 2.79D-05 9.67D-08 1384.0 - 3.83D-06 6.82D-08 - Grid integrated density: 15.000017162647 + d= 0,ls=0.0,diis 4 -29.6998032435 -1.34D-06 2.54D-05 8.02D-08 94.4 + 4.08D-06 6.11D-08 + Grid integrated density: 15.000017264303 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -29.7001518827 -7.67D-08 1.68D-05 4.32D-08 1388.3 - 1.52D-06 2.03D-08 - Grid integrated density: 15.000017159136 + d= 0,ls=0.0,diis 5 -29.6998033579 -1.14D-07 1.32D-05 1.27D-08 94.6 + 1.12D-06 7.24D-09 + Grid integrated density: 15.000017259827 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -29.7001519533 -7.06D-08 8.66D-06 1.30D-08 1392.4 - 8.28D-07 5.80D-09 + d= 0,ls=0.0,diis 6 -29.6998033706 -1.26D-08 6.13D-06 5.35D-09 94.8 + 7.11D-07 2.53D-09 - Total DFT energy = -29.700151953285 - One electron energy = -73.842322858842 - Coulomb energy = 32.415592839002 - Exchange-Corr. energy = -5.843340686624 - Nuclear repulsion energy = 17.569918753180 + Total DFT energy = -29.699803370556 + One electron energy = -73.920022151825 + Coulomb energy = 32.455209975653 + Exchange-Corr. energy = -5.842228007122 + Nuclear repulsion energy = 17.607236812738 - Numeric. integr. density = 15.000017159136 + Numeric. integr. density = 15.000017259827 - Total iterative time = 24.3s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781369D+00 - MO Center= 1.5D+00, 2.6D-01, -2.3D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.780864D+00 + MO Center= -1.8D+00, 2.5D-01, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586962 5 Li s 61 0.435580 5 Li s + 118 0.550007 7 Li s 119 0.408161 7 Li s + 60 0.205921 5 Li s 61 0.152513 5 Li s + 123 0.082393 7 Li s 144 -0.034840 7 Li dyy + 141 -0.034664 7 Li dxx 146 -0.034631 7 Li dzz + 65 0.032552 5 Li s 14 -0.028661 1 Li s - Vector 2 Occ=1.000000D+00 E=-1.781334D+00 - MO Center= -2.3D+00, 2.4D-01, 1.5D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.780860D+00 + MO Center= 1.0D+00, 2.6D-01, -1.8D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586923 7 Li s 119 0.435681 7 Li s + 60 0.550011 5 Li s 61 0.408295 5 Li s + 118 -0.205826 7 Li s 119 -0.153094 7 Li s + 65 0.081891 5 Li s 131 0.043140 7 Li s + 73 -0.035645 5 Li s 86 -0.034580 5 Li dyy + 88 -0.034032 5 Li dzz 83 -0.033834 5 Li dxx - Vector 3 Occ=1.000000D+00 E=-1.760859D+00 - MO Center= -9.5D-01, -1.4D+00, -9.5D-01, r^2= 6.1D-01 + Vector 3 Occ=1.000000D+00 E=-1.760744D+00 + MO Center= 7.2D-01, -1.6D+00, 7.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.571120 1 Li s 2 0.419578 1 Li s + 89 0.543066 6 Li s 90 0.402419 6 Li s + 1 0.223203 1 Li s 2 0.165425 1 Li s + 94 0.076615 6 Li s 6 0.038499 1 Li s + 112 -0.037278 6 Li dxx 117 -0.037301 6 Li dzz + 115 -0.033149 6 Li dyy 14 -0.031354 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760344D+00 - MO Center= 9.1D-01, -1.6D+00, 8.9D-01, r^2= 6.1D-01 + Vector 4 Occ=1.000000D+00 E=-1.760407D+00 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.570353 6 Li s 90 0.422157 6 Li s + 1 0.544130 1 Li s 2 0.398653 1 Li s + 89 -0.223352 6 Li s 90 -0.164687 6 Li s + 6 0.097332 1 Li s 10 0.046659 1 Li s + 24 -0.045744 1 Li dxx 29 -0.045704 1 Li dzz + 27 -0.042286 1 Li dyy 98 -0.030128 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.817369D-01 - MO Center= 2.5D-01, 2.7D+00, 2.7D-01, r^2= 9.8D-01 + Vector 5 Occ=1.000000D+00 E=-3.809201D-01 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.244905 8 H s 41 0.243481 3 H s - 42 0.205838 3 H s 149 0.182892 8 H s - 40 0.181574 3 H s 147 0.181067 8 H s + 148 0.245145 8 H s 41 0.243518 3 H s + 42 0.207050 3 H s 149 0.183907 8 H s + 40 0.180659 3 H s 147 0.180108 8 H s + 14 -0.133704 1 Li s 131 0.095706 7 Li s + 73 0.095155 5 Li s 102 -0.052389 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.952693D-01 - MO Center= 7.9D-02, -1.1D+00, 1.0D-01, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.959812D-01 + MO Center= 7.7D-02, -1.0D+00, 1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.246815 2 H s 52 0.242421 4 H s - 94 0.221513 6 Li s 6 0.194881 1 Li s - 31 0.170230 2 H s 51 0.167630 4 H s + 32 0.247195 2 H s 52 0.242801 4 H s + 94 0.221007 6 Li s 6 0.193937 1 Li s + 31 0.170552 2 H s 51 0.167932 4 H s + 30 0.114394 2 H s 123 0.114506 7 Li s + 50 0.112606 4 H s 65 0.112921 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.640649D-01 - MO Center= 1.5D-01, -1.1D+00, 1.2D-01, r^2= 4.3D+00 + Vector 7 Occ=1.000000D+00 E=-2.641614D-01 + MO Center= 1.5D-01, -1.1D+00, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.303607 4 H s 32 0.300673 2 H s - 51 -0.190845 4 H s 31 0.188818 2 H s + 52 -0.304854 4 H s 32 0.301834 2 H s + 51 -0.191089 4 H s 31 0.189036 2 H s + 65 -0.139837 5 Li s 123 0.137753 7 Li s + 50 -0.126217 4 H s 30 0.124844 2 H s + 61 0.059653 5 Li s 119 -0.059589 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.665387D-01 - MO Center= -1.3D+00, -2.5D-03, -1.3D+00, r^2= 8.1D+00 + Vector 8 Occ=1.000000D+00 E=-1.661642D-01 + MO Center= -1.3D+00, -1.1D-03, -1.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.694776 1 Li s 102 -0.591566 6 Li s - 10 0.470074 1 Li s 6 0.215216 1 Li s - 98 -0.202363 6 Li s 65 0.197432 5 Li s - 123 0.191523 7 Li s + 14 0.701492 1 Li s 102 -0.598403 6 Li s + 10 0.470721 1 Li s 6 0.214376 1 Li s + 98 -0.203058 6 Li s 65 0.195824 5 Li s + 123 0.189994 7 Li s 66 -0.142795 5 Li px + 126 -0.139573 7 Li pz 94 -0.133041 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.416937D-01 - MO Center= -1.0D+00, 7.0D-01, -9.5D-01, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.414278D-01 + MO Center= -1.0D+00, 7.1D-01, -9.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.475763 5 Li s 131 -0.475882 7 Li s - 127 -0.443102 7 Li s 69 0.436698 5 Li s - 65 0.293476 5 Li s 123 -0.293010 7 Li s - 33 0.175784 2 H s 53 -0.172527 4 H s + 73 0.483120 5 Li s 131 -0.482974 7 Li s + 127 -0.448770 7 Li s 69 0.441602 5 Li s + 65 0.290299 5 Li s 123 -0.290260 7 Li s + 33 0.180992 2 H s 53 -0.177744 4 H s + 32 0.144354 2 H s 124 0.143407 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.313454D-01 - MO Center= 4.8D-01, 3.2D-01, 5.2D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.314457D-01 + MO Center= 5.2D-01, 3.1D-01, 5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.725066 6 Li s 14 -0.428216 1 Li s - 127 0.400749 7 Li s 69 0.395586 5 Li s - 6 -0.241851 1 Li s 94 0.205149 6 Li s - 43 -0.203675 3 H s 130 0.200896 7 Li pz - 70 0.194715 5 Li px 65 0.169811 5 Li s + 102 0.744890 6 Li s 14 -0.431071 1 Li s + 127 0.405948 7 Li s 69 0.401583 5 Li s + 6 -0.235747 1 Li s 94 0.213732 6 Li s + 43 -0.204125 3 H s 130 0.200993 7 Li pz + 70 0.194719 5 Li px 65 0.168177 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.234780D-01 - MO Center= -2.6D-01, -2.7D+00, -2.7D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.236652D-01 + MO Center= -2.7D-01, -2.7D+00, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.696652 1 Li s 73 -0.866464 5 Li s - 131 -0.852506 7 Li s 98 0.562852 6 Li s - 102 0.327152 6 Li s 33 -0.271821 2 H s - 53 -0.271730 4 H s 16 0.209695 1 Li py - 12 -0.187156 1 Li py 15 0.175936 1 Li px + 14 1.667604 1 Li s 73 -0.866990 5 Li s + 131 -0.853507 7 Li s 98 0.577181 6 Li s + 102 0.350361 6 Li s 33 -0.277177 2 H s + 53 -0.277395 4 H s 16 0.207058 1 Li py + 12 -0.186054 1 Li py 15 0.171942 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.134212D-01 - MO Center= 3.8D-01, 1.7D-01, 3.2D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.134564D-01 + MO Center= 3.9D-01, 1.5D-01, 3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.203425 7 Li s 73 1.183456 5 Li s - 53 -0.439176 4 H s 33 0.433642 2 H s - 70 0.333878 5 Li px 130 -0.330364 7 Li pz - 127 -0.328420 7 Li s 69 0.325716 5 Li s - 17 0.295266 1 Li pz 15 -0.287698 1 Li px + 131 -1.208355 7 Li s 73 1.189715 5 Li s + 53 -0.446823 4 H s 33 0.441112 2 H s + 70 0.332439 5 Li px 127 -0.330710 7 Li s + 69 0.328651 5 Li s 130 -0.328884 7 Li pz + 17 0.294054 1 Li pz 15 -0.287195 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.093555D-01 - MO Center= 8.9D-01, -6.8D-01, 8.8D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.091843D-01 + MO Center= 8.8D-01, -6.9D-01, 8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.821469 6 Li s 14 -1.622903 1 Li s - 73 -0.581915 5 Li s 131 -0.573963 7 Li s - 103 -0.327852 6 Li px 105 -0.320797 6 Li pz - 99 0.304028 6 Li px 101 0.303131 6 Li pz - 15 -0.301562 1 Li px 17 -0.301079 1 Li pz + 102 2.846471 6 Li s 14 -1.644321 1 Li s + 73 -0.586839 5 Li s 131 -0.578351 7 Li s + 103 -0.329131 6 Li px 105 -0.322095 6 Li pz + 99 0.309243 6 Li px 101 0.308286 6 Li pz + 15 -0.305741 1 Li px 17 -0.305283 1 Li pz - Vector 14 Occ=0.000000D+00 E=-9.791713D-02 - MO Center= 5.8D-01, -2.7D-01, 5.5D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.817151D-02 + MO Center= 5.7D-01, -2.4D-01, 5.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.800545 1 Li s 102 -1.973895 6 Li s - 150 -1.035144 8 H s 43 0.916163 3 H s - 73 -0.519592 5 Li s 98 0.508568 6 Li s - 131 -0.486376 7 Li s 104 -0.474502 6 Li py - 100 -0.431995 6 Li py 15 0.415496 1 Li px + 14 2.804929 1 Li s 102 -1.953614 6 Li s + 150 -1.039950 8 H s 43 0.921719 3 H s + 73 -0.532425 5 Li s 98 0.525741 6 Li s + 131 -0.500379 7 Li s 104 -0.470807 6 Li py + 100 -0.425502 6 Li py 15 0.413394 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.291672D-02 - MO Center= -2.4D-01, -1.3D+00, -2.0D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.293796D-02 + MO Center= -2.2D-01, -1.3D+00, -1.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.521307 7 Li s 73 0.508698 5 Li s - 129 0.427525 7 Li py 71 -0.413346 5 Li py - 101 -0.374091 6 Li pz 99 0.371412 6 Li px - 33 0.366668 2 H s 53 -0.358991 4 H s - 69 -0.344473 5 Li s 127 0.342016 7 Li s + 131 -0.536315 7 Li s 73 0.523066 5 Li s + 129 0.428413 7 Li py 71 -0.413770 5 Li py + 101 -0.381787 6 Li pz 99 0.378676 6 Li px + 33 0.367303 2 H s 53 -0.359528 4 H s + 69 -0.353317 5 Li s 127 0.350381 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.727119D-02 - MO Center= 8.7D-02, 1.7D+00, 9.0D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.724930D-02 + MO Center= 9.3D-02, 1.8D+00, 9.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.980895 1 Li s 131 -1.248225 7 Li s - 73 -1.222243 5 Li s 10 -0.856420 1 Li s - 150 -0.859063 8 H s 127 0.678239 7 Li s - 69 0.663905 5 Li s 43 0.595584 3 H s - 16 0.565898 1 Li py 129 -0.495547 7 Li py + 14 2.043818 1 Li s 131 -1.282762 7 Li s + 73 -1.255438 5 Li s 10 -0.872819 1 Li s + 150 -0.857241 8 H s 127 0.690892 7 Li s + 69 0.675394 5 Li s 43 0.593267 3 H s + 16 0.568639 1 Li py 129 -0.499169 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.693493D-02 - MO Center= -8.3D-01, -4.7D-01, -8.2D-01, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.677010D-02 + MO Center= -8.1D-01, -4.9D-01, -7.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.867011 1 Li s 131 -2.333044 7 Li s - 73 -2.276449 5 Li s 33 -1.343718 2 H s - 53 -1.340508 4 H s 127 0.850768 7 Li s - 69 0.831921 5 Li s 102 0.726566 6 Li s - 134 0.647436 7 Li pz 10 0.641814 1 Li s + 14 4.106642 1 Li s 131 -2.432408 7 Li s + 73 -2.371654 5 Li s 33 -1.379291 2 H s + 53 -1.375093 4 H s 127 0.865011 7 Li s + 69 0.845110 5 Li s 102 0.687593 6 Li s + 134 0.658296 7 Li pz 74 0.645158 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.376427D-02 - MO Center= -1.0D+00, -1.5D+00, -1.1D+00, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.385129D-02 + MO Center= -9.7D-01, -1.5D+00, -1.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.381113 1 Li s 102 -6.176816 6 Li s - 131 -3.068223 7 Li s 73 -3.011587 5 Li s - 17 1.012108 1 Li pz 15 1.001874 1 Li px - 98 0.963563 6 Li s 105 0.957366 6 Li pz - 103 0.936349 6 Li px 150 -0.807639 8 H s + 14 12.345434 1 Li s 102 -6.366574 6 Li s + 131 -2.969433 7 Li s 73 -2.915845 5 Li s + 17 1.019450 1 Li pz 15 1.011885 1 Li px + 98 0.975907 6 Li s 105 0.976383 6 Li pz + 103 0.965245 6 Li px 150 -0.789639 8 H s - Vector 19 Occ=0.000000D+00 E=-7.299182D-02 - MO Center= 3.2D-01, -5.2D-01, 3.7D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.282459D-02 + MO Center= 3.3D-01, -5.3D-01, 3.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.484495 4 H s 33 1.459809 2 H s - 69 0.857713 5 Li s 127 -0.861900 7 Li s - 72 0.729831 5 Li pz 73 -0.714853 5 Li s - 128 -0.710926 7 Li px 101 -0.673182 6 Li pz - 103 0.657604 6 Li px 99 0.650279 6 Li px + 53 -1.489522 4 H s 33 1.470503 2 H s + 127 -0.869325 7 Li s 69 0.859962 5 Li s + 73 -0.782043 5 Li s 72 0.724737 5 Li pz + 128 -0.708703 7 Li px 101 -0.680431 6 Li pz + 131 0.682999 7 Li s 103 0.669316 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.050179D-02 - MO Center= -6.4D-01, -1.0D-01, -6.7D-01, r^2= 4.8D+01 + Vector 20 Occ=0.000000D+00 E=-7.049254D-02 + MO Center= -6.7D-01, -1.5D-01, -6.9D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.795987 6 Li s 131 -3.030924 7 Li s - 73 -3.015639 5 Li s 98 1.332674 6 Li s - 43 -0.964542 3 H s 104 0.913709 6 Li py - 150 0.807356 8 H s 105 -0.624240 6 Li pz - 103 -0.620878 6 Li px 69 0.529834 5 Li s + 102 4.601747 6 Li s 131 -2.937841 7 Li s + 73 -2.917938 5 Li s 98 1.356857 6 Li s + 43 -0.974447 3 H s 104 0.850748 6 Li py + 150 0.817893 8 H s 105 -0.602022 6 Li pz + 103 -0.598362 6 Li px 69 0.539424 5 Li s - Vector 21 Occ=0.000000D+00 E=-6.680118D-02 + Vector 21 Occ=0.000000D+00 E=-6.679835D-02 MO Center= -1.8D-01, -1.3D+00, -1.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.037707 6 Li s 14 -3.879948 1 Li s - 104 1.501063 6 Li py 10 -1.478417 1 Li s - 16 -1.398639 1 Li py 150 0.974682 8 H s - 43 -0.895309 3 H s 134 -0.744299 7 Li pz - 74 -0.704362 5 Li px 70 -0.679849 5 Li px + 102 5.266580 6 Li s 14 -3.358678 1 Li s + 104 1.539083 6 Li py 10 -1.451245 1 Li s + 16 -1.331061 1 Li py 150 0.983192 8 H s + 43 -0.919597 3 H s 70 -0.684571 5 Li px + 130 -0.680075 7 Li pz 134 -0.678451 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.551954D-02 - MO Center= -1.6D+00, 1.8D+00, -1.6D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.540104D-02 + MO Center= -1.6D+00, 1.9D+00, -1.5D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.500964 7 Li s 69 1.492500 5 Li s - 73 -1.321080 5 Li s 131 1.198397 7 Li s - 74 0.705156 5 Li px 133 0.622005 7 Li py - 134 -0.619113 7 Li pz 75 -0.593326 5 Li py - 129 0.548005 7 Li py 71 -0.521095 5 Li py + 69 1.509630 5 Li s 73 -1.515959 5 Li s + 127 -1.516597 7 Li s 131 1.421136 7 Li s + 74 0.713126 5 Li px 134 -0.636067 7 Li pz + 133 0.591890 7 Li py 75 -0.567667 5 Li py + 129 0.553744 7 Li py 71 -0.529027 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.295710D-02 - MO Center= 4.7D-01, 4.1D-01, 5.2D-01, r^2= 4.0D+01 + Vector 23 Occ=0.000000D+00 E=-6.282421D-02 + MO Center= 4.3D-01, 3.8D-01, 4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.616570 6 Li px 105 -1.589836 6 Li pz - 17 1.546978 1 Li pz 15 -1.454559 1 Li px - 76 -1.228446 5 Li pz 132 1.171386 7 Li px - 134 1.055736 7 Li pz 74 -0.977608 5 Li px - 73 -0.934779 5 Li s 99 0.875828 6 Li px + 103 1.618858 6 Li px 105 -1.593535 6 Li pz + 17 1.508276 1 Li pz 15 -1.418144 1 Li px + 76 -1.259956 5 Li pz 132 1.203060 7 Li px + 73 -1.065421 5 Li s 134 1.027637 7 Li pz + 74 -0.952026 5 Li px 99 0.892146 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.167115D-02 - MO Center= 8.3D-01, 8.3D-01, 8.0D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.150644D-02 + MO Center= 9.5D-01, 7.3D-01, 9.2D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.897435 1 Li s 131 -8.171122 7 Li s - 73 -8.121452 5 Li s 10 4.474213 1 Li s - 132 -1.799380 7 Li px 76 -1.736983 5 Li pz - 127 -1.588441 7 Li s 69 -1.563889 5 Li s - 74 1.552806 5 Li px 15 1.538332 1 Li px + 14 16.562746 1 Li s 131 -8.100199 7 Li s + 73 -8.049211 5 Li s 10 4.549918 1 Li s + 132 -1.760546 7 Li px 76 -1.696307 5 Li pz + 127 -1.608996 7 Li s 69 -1.581003 5 Li s + 74 1.516599 5 Li px 15 1.498753 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.780370D-02 - MO Center= 9.6D-01, -1.3D+00, 9.3D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.766178D-02 + MO Center= 7.4D-01, -1.1D+00, 7.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.627870 1 Li s 102 -5.136401 6 Li s - 98 -3.037872 6 Li s 103 1.400605 6 Li px - 105 1.404823 6 Li pz 33 1.316871 2 H s - 53 1.318236 4 H s 99 0.937519 6 Li px - 101 0.934454 6 Li pz 150 -0.860609 8 H s + 14 5.408286 1 Li s 102 -4.474375 6 Li s + 98 -3.100868 6 Li s 33 1.374491 2 H s + 53 1.377158 4 H s 103 1.234774 6 Li px + 105 1.239373 6 Li pz 99 0.941896 6 Li px + 101 0.937865 6 Li pz 150 -0.902262 8 H s - Vector 26 Occ=0.000000D+00 E=-5.595506D-02 + Vector 26 Occ=0.000000D+00 E=-5.584084D-02 MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.331364 1 Li px 17 -3.266030 1 Li pz - 131 2.773019 7 Li s 73 -2.373831 5 Li s - 105 1.459676 6 Li pz 103 -1.318898 6 Li px - 76 0.831276 5 Li pz 132 -0.765295 7 Li px - 72 0.596142 5 Li pz 128 -0.594008 7 Li px + 15 3.413369 1 Li px 17 -3.295132 1 Li pz + 131 3.270158 7 Li s 73 -2.706886 5 Li s + 105 1.443400 6 Li pz 103 -1.245078 6 Li px + 76 0.766366 5 Li pz 102 -0.697268 6 Li s + 132 -0.673777 7 Li px 72 0.591756 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.474511D-02 - MO Center= -8.0D-01, -4.1D-01, -7.3D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.503425D-02 + MO Center= -6.7D-01, -5.4D-01, -5.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.047569 6 Li s 14 -7.716718 1 Li s - 73 -7.201503 5 Li s 131 -7.107958 7 Li s - 103 -3.248422 6 Li px 105 -3.098670 6 Li pz - 17 -2.959641 1 Li pz 15 -2.798746 1 Li px - 43 -2.413152 3 H s 16 2.330986 1 Li py + 102 20.409250 6 Li s 73 -7.018240 5 Li s + 131 -6.825162 7 Li s 14 -6.576603 1 Li s + 103 -2.975767 6 Li px 17 -2.797169 1 Li pz + 105 -2.801220 6 Li pz 15 -2.548718 1 Li px + 43 -2.343204 3 H s 16 2.269625 1 Li py - Vector 28 Occ=0.000000D+00 E=-5.174866D-02 - MO Center= -3.5D-02, -1.5D+00, -5.6D-02, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.168919D-02 + MO Center= -1.6D-01, -1.5D+00, -1.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.078910 6 Li s 73 -3.830840 5 Li s - 131 -3.830295 7 Li s 16 2.104662 1 Li py - 14 -1.796408 1 Li s 103 -1.734979 6 Li px - 104 1.694655 6 Li py 105 -1.697691 6 Li pz - 15 -1.441541 1 Li px 17 -1.407338 1 Li pz + 102 11.290960 6 Li s 73 -4.145246 5 Li s + 131 -4.149731 7 Li s 14 -2.380908 1 Li s + 16 2.153272 1 Li py 103 -1.904401 6 Li px + 105 -1.862406 6 Li pz 104 1.711491 6 Li py + 15 -1.595984 1 Li px 17 -1.563289 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.747946D-02 - MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.737987D-02 + MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.689178 1 Li s 131 -7.342911 7 Li s - 73 -7.304512 5 Li s 102 4.605629 6 Li s - 16 2.624474 1 Li py 15 2.425844 1 Li px - 17 2.393474 1 Li pz 132 -1.913168 7 Li px - 76 -1.901951 5 Li pz 33 -1.334056 2 H s + 14 10.831503 1 Li s 73 -7.339467 5 Li s + 131 -7.351675 7 Li s 102 4.511234 6 Li s + 16 2.655091 1 Li py 15 2.423329 1 Li px + 17 2.384534 1 Li pz 76 -1.875850 5 Li pz + 132 -1.882793 7 Li px 33 -1.365406 2 H s - Vector 30 Occ=0.000000D+00 E=-4.636147D-02 - MO Center= -8.5D-02, -1.3D+00, -9.1D-02, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.593379D-02 + MO Center= -3.9D-02, -1.3D+00, -5.1D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.360030 5 Li s 131 -2.345488 7 Li s - 134 1.399147 7 Li pz 74 -1.376021 5 Li px - 76 1.132095 5 Li pz 132 -1.081969 7 Li px - 133 -1.043487 7 Li py 75 1.018471 5 Li py - 127 0.777498 7 Li s 69 -0.768611 5 Li s + 73 1.513485 5 Li s 131 -1.517294 7 Li s + 134 1.232830 7 Li pz 74 -1.211261 5 Li px + 133 -1.159311 7 Li py 75 1.138165 5 Li py + 76 1.018150 5 Li pz 132 -0.973994 7 Li px + 127 0.829312 7 Li s 69 -0.820859 5 Li s - Vector 31 Occ=0.000000D+00 E=-4.010451D-02 - MO Center= -5.3D-01, -1.0D+00, -4.9D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.969904D-02 + MO Center= -5.0D-01, -1.0D+00, -4.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.865957 7 Li s 73 25.544758 5 Li s - 17 7.679768 1 Li pz 15 -7.596315 1 Li px - 134 4.675350 7 Li pz 74 -4.458123 5 Li px - 133 4.129802 7 Li py 75 -3.936259 5 Li py - 127 -3.360492 7 Li s 69 3.319292 5 Li s + 131 -26.260520 7 Li s 73 25.116452 5 Li s + 17 7.454490 1 Li pz 15 -7.385922 1 Li px + 134 4.583605 7 Li pz 74 -4.395885 5 Li px + 133 4.007249 7 Li py 75 -3.840140 5 Li py + 127 -3.483836 7 Li s 69 3.443905 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.927279D-02 - MO Center= 3.3D-01, -4.5D-01, 2.6D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.879511D-02 + MO Center= 2.9D-01, -3.7D-01, 2.3D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -21.377772 5 Li s 14 21.173544 1 Li s - 102 20.344150 6 Li s 131 -19.412288 7 Li s - 75 3.611521 5 Li py 76 -3.382737 5 Li pz - 133 3.280559 7 Li py 132 -3.163199 7 Li px - 74 3.005535 5 Li px 104 3.020089 6 Li py + 14 21.296116 1 Li s 73 -21.088384 5 Li s + 102 19.869583 6 Li s 131 -19.367875 7 Li s + 75 3.599901 5 Li py 76 -3.321566 5 Li pz + 133 3.309420 7 Li py 132 -3.124043 7 Li px + 74 2.963415 5 Li px 104 2.962330 6 Li py - Vector 33 Occ=0.000000D+00 E=-3.293203D-02 - MO Center= -1.2D+00, -6.8D-01, -1.2D+00, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.239518D-02 + MO Center= -1.2D+00, -6.5D-01, -1.2D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.492085 1 Li s 102 -26.178453 6 Li s - 131 -10.873749 7 Li s 73 -10.480321 5 Li s - 16 6.501924 1 Li py 17 4.358402 1 Li pz - 15 4.316951 1 Li px 134 4.037436 7 Li pz - 74 4.013831 5 Li px 105 3.085416 6 Li pz + 14 47.503423 1 Li s 102 -25.347489 6 Li s + 131 -10.809730 7 Li s 73 -10.393224 5 Li s + 16 6.458447 1 Li py 17 4.259298 1 Li pz + 15 4.211692 1 Li px 134 4.004281 7 Li pz + 74 3.980344 5 Li px 104 -2.943566 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.078918D-02 - MO Center= 1.5D+00, -2.0D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.037348D-02 + MO Center= 1.5D+00, -2.0D+00, 1.4D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.724944 6 Li px 105 -4.692733 6 Li pz - 131 4.332863 7 Li s 73 -4.146600 5 Li s - 134 2.303990 7 Li pz 74 -2.283217 5 Li px - 132 1.634321 7 Li px 76 -1.500313 5 Li pz - 101 1.407694 6 Li pz 99 -1.372886 6 Li px + 103 4.711513 6 Li px 105 -4.690447 6 Li pz + 131 4.319851 7 Li s 73 -4.143565 5 Li s + 134 2.326071 7 Li pz 74 -2.304043 5 Li px + 132 1.600621 7 Li px 76 -1.467131 5 Li pz + 101 1.392295 6 Li pz 99 -1.359737 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.758658D-02 - MO Center= 8.2D-01, -1.0D+00, 9.4D-01, r^2= 6.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.714658D-02 + MO Center= 6.4D-01, -9.5D-01, 6.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.609147 1 Li s 102 -29.025884 6 Li s - 17 7.024701 1 Li pz 15 6.491944 1 Li px - 105 6.217868 6 Li pz 131 -6.104943 7 Li s - 103 5.691119 6 Li px 10 -4.008336 1 Li s - 98 2.750519 6 Li s 132 -1.876680 7 Li px + 14 34.075738 1 Li s 102 -25.932897 6 Li s + 17 6.585798 1 Li pz 15 6.358379 1 Li px + 105 5.569881 6 Li pz 103 5.343510 6 Li px + 131 -5.169543 7 Li s 10 -4.244286 1 Li s + 98 2.751892 6 Li s 73 -2.621283 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.728442D-02 - MO Center= -8.0D-01, 1.5D+00, -9.1D-01, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.660756D-02 + MO Center= -8.2D-01, 1.4D+00, -8.7D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.376039 5 Li s 131 -23.526305 7 Li s - 76 5.894935 5 Li pz 132 -5.616891 7 Li px - 14 -4.277302 1 Li s 103 -3.816939 6 Li px - 15 -3.462869 1 Li px 102 3.397004 6 Li s - 75 -3.342002 5 Li py 134 3.280617 7 Li pz + 73 23.428796 5 Li s 131 -22.899751 7 Li s + 76 5.859009 5 Li pz 132 -5.695705 7 Li px + 103 -3.549701 6 Li px 134 3.118893 7 Li pz + 75 -3.090929 5 Li py 74 -3.070341 5 Li px + 133 3.022180 7 Li py 105 2.947082 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.448750D-02 - MO Center= 8.8D-01, -8.2D-01, 9.9D-01, r^2= 7.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.388876D-02 + MO Center= 1.1D+00, -7.5D-01, 1.2D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.535357 6 Li s 73 -12.290617 5 Li s - 131 -11.701485 7 Li s 103 -4.784639 6 Li px - 105 -4.776412 6 Li pz 127 -4.209843 7 Li s - 69 -4.021367 5 Li s 104 3.615454 6 Li py - 33 2.903536 2 H s 53 2.853816 4 H s + 102 21.695483 6 Li s 73 -13.265291 5 Li s + 131 -12.547829 7 Li s 14 4.540604 1 Li s + 127 -4.467897 7 Li s 69 -4.257304 5 Li s + 103 -4.082901 6 Li px 105 -4.080821 6 Li pz + 10 3.885413 1 Li s 104 3.336211 6 Li py - Vector 38 Occ=0.000000D+00 E=-2.270062D-02 - MO Center= -1.3D-01, -6.5D-01, 2.4D-02, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.236300D-02 + MO Center= 1.7D-01, -1.0D+00, 1.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 67.399332 1 Li s 102 -51.537019 6 Li s - 10 10.428775 1 Li s 15 8.648234 1 Li px - 73 -8.617454 5 Li s 17 7.979511 1 Li pz - 103 7.822361 6 Li px 105 7.749259 6 Li pz - 131 -7.446558 7 Li s 98 -6.155605 6 Li s + 14 71.214769 1 Li s 102 -56.449052 6 Li s + 10 9.555809 1 Li s 15 8.921381 1 Li px + 17 8.684390 1 Li pz 103 8.672312 6 Li px + 105 8.597086 6 Li pz 73 -7.554759 5 Li s + 131 -7.443169 7 Li s 98 -6.747219 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.236667D-02 - MO Center= 7.8D-03, 1.5D+00, -2.3D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.190647D-02 + MO Center= -6.0D-02, 1.7D+00, -2.0D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.691871 7 Li s 73 16.393584 5 Li s - 17 7.399181 1 Li pz 15 -6.526871 1 Li px - 69 -4.750276 5 Li s 127 4.409161 7 Li s - 133 3.956002 7 Li py 75 -3.897376 5 Li py - 134 3.424338 7 Li pz 14 3.107315 1 Li s + 131 -19.246018 7 Li s 73 18.422641 5 Li s + 17 7.371561 1 Li pz 15 -7.008591 1 Li px + 69 -4.641733 5 Li s 127 4.438660 7 Li s + 133 4.185946 7 Li py 75 -4.159201 5 Li py + 134 3.656396 7 Li pz 74 -3.477814 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.097057D-02 - MO Center= 2.9D-01, -1.6D+00, 3.5D-01, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-2.051065D-02 + MO Center= 2.1D-01, -1.6D+00, 2.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.212061 1 Li s 131 -11.219813 7 Li s - 73 -11.097191 5 Li s 98 -6.715878 6 Li s - 16 3.995006 1 Li py 10 -3.186306 1 Li s - 69 2.643458 5 Li s 127 2.611246 7 Li s - 134 2.554871 7 Li pz 74 2.504289 5 Li px + 14 13.199802 1 Li s 131 -10.572147 7 Li s + 73 -10.417091 5 Li s 102 7.678319 6 Li s + 98 -5.860129 6 Li s 10 -4.438207 1 Li s + 16 3.565942 1 Li py 69 2.851999 5 Li s + 127 2.828515 7 Li s 53 2.521960 4 H s - Vector 41 Occ=0.000000D+00 E=-1.103544D-02 - MO Center= -5.0D-01, -3.7D-01, -4.7D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.087974D-02 + MO Center= -4.9D-01, -3.7D-01, -4.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.625366 1 Li s 102 -23.239686 6 Li s - 98 -7.413582 6 Li s 15 3.957895 1 Li px - 17 3.907841 1 Li pz 103 3.143746 6 Li px - 105 3.067523 6 Li pz 43 -2.938283 3 H s - 99 2.243354 6 Li px 101 2.214502 6 Li pz + 14 23.553085 1 Li s 102 -21.625598 6 Li s + 98 -7.315944 6 Li s 15 3.796063 1 Li px + 17 3.744587 1 Li pz 103 2.893523 6 Li px + 43 -2.836741 3 H s 105 2.820578 6 Li pz + 99 2.185521 6 Li px 101 2.157712 6 Li pz - Vector 42 Occ=0.000000D+00 E=-1.272021D-03 - MO Center= 1.2D-01, 1.2D+00, 1.4D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E=-1.353497D-03 + MO Center= 1.4D-01, 1.3D+00, 1.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.875011 1 Li s 73 -16.274070 5 Li s - 131 -16.143593 7 Li s 102 8.989140 6 Li s - 10 6.406388 1 Li s 69 -4.431685 5 Li s - 127 -4.414478 7 Li s 16 3.701711 1 Li py - 76 -2.628456 5 Li pz 134 2.636087 7 Li pz + 14 24.415705 1 Li s 73 -16.282519 5 Li s + 131 -16.189439 7 Li s 102 8.483992 6 Li s + 10 6.450392 1 Li s 69 -4.405606 5 Li s + 127 -4.389032 7 Li s 16 3.741414 1 Li py + 134 2.664712 7 Li pz 74 2.614835 5 Li px - Vector 43 Occ=0.000000D+00 E= 5.210756D-04 - MO Center= -3.4D-01, -1.4D+00, -3.7D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 7.734664D-04 + MO Center= -3.1D-01, -1.4D+00, -3.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.766184 7 Li s 73 9.582675 5 Li s - 17 4.680167 1 Li pz 15 -4.561949 1 Li px - 133 1.782929 7 Li py 75 -1.765464 5 Li py - 33 -1.511062 2 H s 53 1.485174 4 H s - 101 1.451037 6 Li pz 99 -1.432021 6 Li px + 131 -9.591798 7 Li s 73 9.473056 5 Li s + 17 4.599007 1 Li pz 15 -4.489683 1 Li px + 75 -1.735342 5 Li py 133 1.743539 7 Li py + 33 -1.545679 2 H s 53 1.519474 4 H s + 101 1.458104 6 Li pz 99 -1.442492 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.051844D-03 - MO Center= -6.3D-01, -2.7D-02, -6.4D-01, r^2= 4.6D+01 + Vector 44 Occ=0.000000D+00 E= 4.442489D-03 + MO Center= -6.2D-01, 2.4D-02, -6.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.273775 1 Li s 73 -10.243862 5 Li s - 131 -10.145748 7 Li s 10 -3.533135 1 Li s - 15 2.210850 1 Li px 75 2.220242 5 Li py - 76 -2.203361 5 Li pz 133 2.199739 7 Li py - 17 2.170444 1 Li pz 132 -2.155735 7 Li px + 14 18.750943 1 Li s 73 -10.589359 5 Li s + 131 -10.515621 7 Li s 10 -3.503483 1 Li s + 75 2.274515 5 Li py 133 2.257939 7 Li py + 76 -2.246694 5 Li pz 15 2.225366 1 Li px + 17 2.194060 1 Li pz 132 -2.200172 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.354895D-02 - MO Center= -7.8D-01, -6.8D-01, -8.2D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.376981D-02 + MO Center= -7.7D-01, -7.5D-01, -8.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.704892 5 Li s 131 -5.715521 7 Li s - 33 -3.426499 2 H s 53 3.309543 4 H s - 75 -1.651004 5 Li py 133 1.644995 7 Li py - 13 1.451648 1 Li pz 128 -1.301066 7 Li px - 72 1.285602 5 Li pz 105 1.234913 6 Li pz + 73 6.789394 5 Li s 131 -6.760072 7 Li s + 33 -3.977798 2 H s 53 3.830191 4 H s + 75 -1.774167 5 Li py 133 1.765678 7 Li py + 13 1.496636 1 Li pz 105 1.311880 6 Li pz + 128 -1.294359 7 Li px 72 1.270657 5 Li pz - Vector 46 Occ=0.000000D+00 E= 1.562579D-02 - MO Center= -1.2D-01, -4.8D-01, -1.5D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.574522D-02 + MO Center= -1.2D-01, -5.2D-01, -1.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.314568 6 Li s 10 -11.263474 1 Li s - 14 -11.284094 1 Li s 69 3.701974 5 Li s - 11 -3.445372 1 Li px 13 -3.420728 1 Li pz - 127 3.386167 7 Li s 12 -2.858254 1 Li py - 98 2.586095 6 Li s 73 -2.211097 5 Li s + 102 14.592256 6 Li s 10 -11.230589 1 Li s + 14 -11.265955 1 Li s 69 3.629819 5 Li s + 11 -3.440718 1 Li px 13 -3.387727 1 Li pz + 127 3.325405 7 Li s 12 -2.867744 1 Li py + 98 2.384528 6 Li s 73 -2.213489 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.687476D-02 - MO Center= -3.0D-01, -6.1D-01, -2.4D-01, r^2= 2.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.698399D-02 + MO Center= -2.8D-01, -5.2D-01, -2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.298552 7 Li s 73 13.206921 5 Li s - 53 6.492387 4 H s 33 -6.421121 2 H s - 127 3.536190 7 Li s 69 -2.945042 5 Li s - 15 -2.405380 1 Li px 74 -2.246651 5 Li px - 132 -2.236490 7 Li px 17 2.223083 1 Li pz + 131 -12.934850 7 Li s 73 12.852078 5 Li s + 53 6.354072 4 H s 33 -6.279830 2 H s + 127 3.594887 7 Li s 69 -3.024427 5 Li s + 15 -2.306632 1 Li px 74 -2.225512 5 Li px + 132 -2.212342 7 Li px 17 2.127405 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.278263D-02 - MO Center= -4.4D-01, -4.7D-01, -4.3D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.278892D-02 + MO Center= -4.0D-01, -4.8D-01, -4.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.624711 1 Li s 73 -9.738111 5 Li s - 131 -9.590875 7 Li s 98 -7.989937 6 Li s - 127 -5.361509 7 Li s 69 -5.296276 5 Li s - 102 4.473745 6 Li s 10 4.409501 1 Li s - 53 3.593706 4 H s 33 3.519494 2 H s + 14 17.708809 1 Li s 73 -9.994285 5 Li s + 131 -9.833902 7 Li s 98 -8.133792 6 Li s + 127 -5.474547 7 Li s 69 -5.408575 5 Li s + 102 4.915045 6 Li s 10 4.558640 1 Li s + 53 3.708913 4 H s 33 3.632748 2 H s - Vector 49 Occ=0.000000D+00 E= 2.792607D-02 - MO Center= -4.5D-02, -8.5D-01, -1.7D-03, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.802090D-02 + MO Center= -4.5D-02, -7.7D-01, -3.9D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.644138 6 Li s 98 -15.726475 6 Li s - 131 -8.222446 7 Li s 73 -7.965007 5 Li s - 10 6.161678 1 Li s 43 -4.008472 3 H s - 33 3.807182 2 H s 53 3.656464 4 H s - 150 3.400620 8 H s 99 3.322510 6 Li px + 102 17.535903 6 Li s 98 -15.703872 6 Li s + 131 -8.060360 7 Li s 73 -7.808953 5 Li s + 10 6.143404 1 Li s 43 -4.118196 3 H s + 33 3.666884 2 H s 53 3.511387 4 H s + 150 3.461550 8 H s 99 3.321326 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.950903D-02 - MO Center= 6.9D-01, -1.0D+00, 5.6D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.984338D-02 + MO Center= 7.1D-01, -1.0D+00, 5.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.794637 7 Li s 73 11.560240 5 Li s - 69 -3.558767 5 Li s 127 3.334215 7 Li s - 105 3.245523 6 Li pz 103 -3.129887 6 Li px - 76 2.299479 5 Li pz 132 -2.307746 7 Li px - 101 -2.222253 6 Li pz 75 -2.182944 5 Li py + 131 -12.193562 7 Li s 73 11.933644 5 Li s + 69 -3.578975 5 Li s 127 3.350961 7 Li s + 105 3.298450 6 Li pz 103 -3.183570 6 Li px + 76 2.326604 5 Li pz 132 -2.335663 7 Li px + 75 -2.245244 5 Li py 101 -2.236689 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.538794D-02 - MO Center= -7.2D-01, -7.2D-01, -5.7D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.539511D-02 + MO Center= -7.0D-01, -7.3D-01, -5.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.034520 1 Li s 131 -10.388975 7 Li s - 73 -8.966377 5 Li s 102 -8.949944 6 Li s - 10 -8.860244 1 Li s 33 5.765881 2 H s - 53 5.642703 4 H s 16 3.004665 1 Li py - 17 2.703760 1 Li pz 15 2.342108 1 Li px + 14 29.144028 1 Li s 131 -11.054690 7 Li s + 73 -9.807517 5 Li s 10 -8.643069 1 Li s + 102 -7.525382 6 Li s 33 5.815323 2 H s + 53 5.722767 4 H s 16 3.057114 1 Li py + 17 2.642697 1 Li pz 134 2.372101 7 Li pz - Vector 52 Occ=0.000000D+00 E= 3.657053D-02 - MO Center= -6.0D-01, 1.3D-01, -8.2D-01, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 3.693084D-02 + MO Center= -6.0D-01, 1.4D-01, -8.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.196850 5 Li s 131 -18.842068 7 Li s - 17 4.804837 1 Li pz 15 -4.768155 1 Li px - 53 -3.756935 4 H s 74 -3.354252 5 Li px - 134 3.287748 7 Li pz 33 3.181929 2 H s - 127 2.959164 7 Li s 69 -2.680536 5 Li s + 73 19.146775 5 Li s 131 -18.860531 7 Li s + 17 4.800485 1 Li pz 15 -4.745302 1 Li px + 53 -3.749811 4 H s 74 -3.381682 5 Li px + 134 3.321531 7 Li pz 33 3.164506 2 H s + 127 2.906883 7 Li s 69 -2.608810 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.874886D-02 - MO Center= 1.6D-01, -7.4D-01, 2.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.871507D-02 + MO Center= 1.6D-01, -6.1D-01, 2.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.906964 1 Li s 73 -7.416316 5 Li s - 131 -6.138245 7 Li s 98 -3.427650 6 Li s - 102 -2.890669 6 Li s 69 2.806683 5 Li s - 127 2.662072 7 Li s 15 2.141715 1 Li px - 100 -2.123175 6 Li py 104 1.941182 6 Li py + 14 13.429284 1 Li s 73 -6.822142 5 Li s + 131 -5.258448 7 Li s 98 -3.750919 6 Li s + 69 2.905737 5 Li s 127 2.724190 7 Li s + 33 -2.161357 2 H s 100 -2.167646 6 Li py + 104 2.010008 6 Li py 53 -1.927963 4 H s - Vector 54 Occ=0.000000D+00 E= 5.165235D-02 - MO Center= -5.3D-01, -7.8D-01, -5.3D-01, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.172261D-02 + MO Center= -5.7D-01, -7.8D-01, -5.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.247939 1 Li s 10 -14.169304 1 Li s - 102 -9.992820 6 Li s 131 -7.906752 7 Li s - 73 -7.697666 5 Li s 127 5.373818 7 Li s - 69 5.336936 5 Li s 98 5.281765 6 Li s - 33 -3.709932 2 H s 53 -3.692488 4 H s + 14 30.831380 1 Li s 102 -14.806162 6 Li s + 10 -13.630814 1 Li s 131 -7.802638 7 Li s + 73 -7.525260 5 Li s 98 5.523467 6 Li s + 127 4.818360 7 Li s 69 4.763054 5 Li s + 15 3.585257 1 Li px 17 3.587523 1 Li pz - Vector 55 Occ=0.000000D+00 E= 5.576312D-02 - MO Center= -9.3D-01, -2.3D-01, -9.7D-01, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.574697D-02 + MO Center= -8.7D-01, -2.1D-01, -9.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.214839 1 Li s 102 -22.522141 6 Li s - 69 -6.147273 5 Li s 10 5.879851 1 Li s - 127 -5.898629 7 Li s 17 4.264776 1 Li pz - 15 4.209437 1 Li px 12 3.753762 1 Li py - 105 3.610183 6 Li pz 103 3.581800 6 Li px + 102 -22.355890 6 Li s 14 20.988370 1 Li s + 10 7.335151 1 Li s 69 -6.732969 5 Li s + 127 -6.492385 7 Li s 17 4.039936 1 Li pz + 15 3.993665 1 Li px 12 3.887739 1 Li py + 105 3.588243 6 Li pz 103 3.557007 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.945539D-02 - MO Center= -1.1D-01, -8.1D-01, -4.3D-02, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 5.924832D-02 + MO Center= -1.4D-01, -7.8D-01, -7.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.357477 7 Li s 73 7.260979 5 Li s - 33 -3.997998 2 H s 53 3.510901 4 H s - 132 -2.124029 7 Li px 76 2.093231 5 Li pz - 127 1.916053 7 Li s 13 1.539954 1 Li pz - 11 -1.462007 1 Li px 32 1.356226 2 H s + 131 -7.603539 7 Li s 73 7.430338 5 Li s + 33 -4.020549 2 H s 53 3.481993 4 H s + 132 -2.184618 7 Li px 76 2.140200 5 Li pz + 127 2.002399 7 Li s 13 1.537797 1 Li pz + 11 -1.477750 1 Li px 69 -1.409990 5 Li s - Vector 57 Occ=0.000000D+00 E= 6.630779D-02 - MO Center= -4.6D-01, -3.5D-01, -4.7D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.653519D-02 + MO Center= -4.5D-01, -3.4D-01, -4.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.265026 7 Li s 73 8.098583 5 Li s - 69 -5.780734 5 Li s 127 5.754757 7 Li s - 33 -3.616298 2 H s 53 3.616504 4 H s - 15 -3.073240 1 Li px 17 2.901927 1 Li pz - 13 -2.581953 1 Li pz 11 2.484537 1 Li px + 131 -8.353406 7 Li s 73 8.112395 5 Li s + 69 -5.834726 5 Li s 127 5.779740 7 Li s + 33 -3.724634 2 H s 53 3.647935 4 H s + 15 -3.073117 1 Li px 17 2.878760 1 Li pz + 13 -2.568402 1 Li pz 11 2.453021 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.946164D-02 - MO Center= 2.1D-01, 6.2D-01, 2.2D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.883730D-02 + MO Center= 1.3D-01, 4.1D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.542451 6 Li s 14 -14.678638 1 Li s - 43 4.774648 3 H s 150 -4.313657 8 H s - 73 -3.685420 5 Li s 98 3.295954 6 Li s - 103 -3.146503 6 Li px 105 -3.104772 6 Li pz - 131 -3.022550 7 Li s 53 -2.875985 4 H s + 102 21.971745 6 Li s 14 -14.972017 1 Li s + 43 4.474483 3 H s 150 -4.021560 8 H s + 73 -3.827474 5 Li s 98 3.259198 6 Li s + 103 -3.204960 6 Li px 105 -3.161459 6 Li pz + 131 -2.971772 7 Li s 53 -2.468172 4 H s - Vector 59 Occ=0.000000D+00 E= 7.069016D-02 - MO Center= -3.5D-01, -7.1D-01, -3.4D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.155256D-02 + MO Center= -3.3D-01, -7.1D-01, -3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.034231 1 Li s 102 -16.405820 6 Li s - 53 -7.299108 4 H s 33 -7.258931 2 H s - 98 4.217771 6 Li s 103 2.622840 6 Li px - 105 2.579583 6 Li pz 127 2.217634 7 Li s - 69 2.077582 5 Li s 17 1.752591 1 Li pz + 14 16.855152 1 Li s 102 -14.874322 6 Li s + 53 -7.478257 4 H s 33 -7.405702 2 H s + 98 4.350857 6 Li s 103 2.404996 6 Li px + 105 2.364260 6 Li pz 127 1.922423 7 Li s + 69 1.830705 5 Li s 17 1.610327 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.717733D-02 - MO Center= 2.5D-01, -7.3D-01, 2.5D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.698129D-02 + MO Center= 2.6D-01, -7.3D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.990349 1 Li s 102 -7.241287 6 Li s - 98 -7.108843 6 Li s 10 4.627684 1 Li s - 131 -4.534220 7 Li s 73 -4.475627 5 Li s - 99 2.383156 6 Li px 101 2.362576 6 Li pz - 53 2.092612 4 H s 16 2.043469 1 Li py + 14 16.908116 1 Li s 102 -7.170476 6 Li s + 98 -7.017438 6 Li s 131 -4.534894 7 Li s + 10 4.493608 1 Li s 73 -4.474096 5 Li s + 99 2.363949 6 Li px 101 2.343441 6 Li pz + 16 2.039210 1 Li py 53 2.038377 4 H s - Vector 61 Occ=0.000000D+00 E= 1.198768D-01 - MO Center= -1.7D-01, -3.4D-01, -2.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.197892D-01 + MO Center= -1.7D-01, -3.5D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.728864 1 Li s 102 -3.032812 6 Li s - 85 -0.797075 5 Li dxz 143 -0.795495 7 Li dxz - 94 -0.783459 6 Li s 32 0.768795 2 H s - 52 0.732584 4 H s 127 0.679491 7 Li s - 123 -0.670133 7 Li s 65 -0.663769 5 Li s + 14 3.953188 1 Li s 102 -3.162453 6 Li s + 94 -0.808585 6 Li s 85 -0.799768 5 Li dxz + 143 -0.798936 7 Li dxz 32 0.788217 2 H s + 52 0.755965 4 H s 123 -0.697082 7 Li s + 65 -0.691618 5 Li s 127 0.666361 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.252230D-01 - MO Center= -3.5D-01, 9.3D-02, -3.3D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.256209D-01 + MO Center= -3.4D-01, 1.0D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.975217 4 H s 32 0.934041 2 H s - 142 -0.438089 7 Li dxy 83 -0.435812 5 Li dxx - 146 0.430897 7 Li dzz 87 0.426213 5 Li dyz - 97 -0.394690 6 Li pz 13 0.370977 1 Li pz - 143 0.370415 7 Li dxz 11 -0.366121 1 Li px + 52 -0.965903 4 H s 32 0.925740 2 H s + 142 -0.445815 7 Li dxy 83 -0.433521 5 Li dxx + 87 0.432703 5 Li dyz 146 0.428669 7 Li dzz + 97 -0.387039 6 Li pz 13 0.370270 1 Li pz + 11 -0.368417 1 Li px 143 0.368191 7 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.301106D-01 - MO Center= -4.8D-01, -5.5D-01, -4.6D-01, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.300381D-01 + MO Center= -4.7D-01, -5.5D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.408569 1 Li s 98 -2.640786 6 Li s - 127 -2.296287 7 Li s 69 -2.253780 5 Li s - 33 1.773650 2 H s 53 1.528714 4 H s - 11 1.215997 1 Li px 6 -1.171998 1 Li s - 13 1.161025 1 Li pz 43 0.923985 3 H s + 10 5.273206 1 Li s 98 -2.554813 6 Li s + 127 -2.256589 7 Li s 69 -2.214477 5 Li s + 33 1.772061 2 H s 53 1.527027 4 H s + 11 1.192711 1 Li px 6 -1.154951 1 Li s + 13 1.139438 1 Li pz 43 0.941133 3 H s - Vector 64 Occ=0.000000D+00 E= 1.392444D-01 - MO Center= 1.1D-01, -7.4D-01, 9.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.396187D-01 + MO Center= 1.1D-01, -7.4D-01, 9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.953503 4 H s 33 4.912551 2 H s - 131 1.436034 7 Li s 73 -1.417965 5 Li s - 69 1.093250 5 Li s 127 -1.003553 7 Li s - 95 0.727474 6 Li px 13 -0.717190 1 Li pz - 97 -0.715255 6 Li pz 116 0.714455 6 Li dyz + 53 -5.052115 4 H s 33 5.014575 2 H s + 131 1.488567 7 Li s 73 -1.471814 5 Li s + 69 1.117814 5 Li s 127 -1.033149 7 Li s + 95 0.747118 6 Li px 97 -0.736239 6 Li pz + 13 -0.719696 1 Li pz 116 0.714825 6 Li dyz - Vector 65 Occ=0.000000D+00 E= 1.704607D-01 - MO Center= -7.2D-02, -5.2D-01, -2.2D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.705244D-01 + MO Center= -7.4D-02, -5.1D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.479434 2 H s 53 -2.378171 4 H s - 73 -0.958186 5 Li s 131 0.852192 7 Li s - 84 -0.714148 5 Li dxy 145 0.705948 7 Li dyz - 142 0.619444 7 Li dxy 87 -0.603259 5 Li dyz - 123 -0.589434 7 Li s 116 -0.576005 6 Li dyz + 33 2.549605 2 H s 53 -2.437452 4 H s + 73 -0.988669 5 Li s 131 0.876512 7 Li s + 84 -0.721435 5 Li dxy 145 0.713613 7 Li dyz + 142 0.623482 7 Li dxy 123 -0.612316 7 Li s + 87 -0.607322 5 Li dyz 65 0.577949 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.746477D-01 - MO Center= -3.5D-02, -6.4D-01, -8.5D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.749754D-01 + MO Center= -2.8D-02, -6.5D-01, -8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.399275 1 Li s 14 4.089022 1 Li s - 53 3.014864 4 H s 131 -2.973379 7 Li s - 33 2.957631 2 H s 69 -2.951498 5 Li s - 127 -2.954773 7 Li s 73 -2.906747 5 Li s - 98 -2.412610 6 Li s 102 2.138800 6 Li s + 10 5.333843 1 Li s 14 4.148422 1 Li s + 53 3.189292 4 H s 33 3.127494 2 H s + 131 -3.036931 7 Li s 69 -3.016086 5 Li s + 127 -3.018072 7 Li s 73 -2.969354 5 Li s + 98 -2.475438 6 Li s 102 2.220697 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.912441D-01 - MO Center= -3.7D-01, 4.3D-02, -3.7D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.922029D-01 + MO Center= -3.6D-01, 4.4D-02, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.166645 5 Li s 131 -3.089111 7 Li s - 33 -2.850300 2 H s 53 2.752771 4 H s - 85 -1.017601 5 Li dxz 143 1.002883 7 Li dxz - 15 -0.918242 1 Li px 17 0.914101 1 Li pz - 123 0.806628 7 Li s 65 -0.792858 5 Li s + 73 -3.296090 5 Li s 131 3.218054 7 Li s + 33 3.002329 2 H s 53 -2.900920 4 H s + 85 1.017920 5 Li dxz 143 -1.002565 7 Li dxz + 15 0.923486 1 Li px 17 -0.918086 1 Li pz + 123 -0.853108 7 Li s 65 0.837987 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.060382D-01 - MO Center= -2.3D-01, -6.3D-01, -2.6D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.060448D-01 + MO Center= -2.1D-01, -6.4D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.791043 2 H s 53 -2.656511 4 H s - 84 -0.997117 5 Li dxy 145 1.001514 7 Li dyz - 9 -0.839944 1 Li pz 101 -0.820975 6 Li pz - 7 0.810864 1 Li px 99 0.792849 6 Li px - 69 -0.784247 5 Li s 127 0.766726 7 Li s + 33 2.891038 2 H s 53 -2.756305 4 H s + 84 -0.992106 5 Li dxy 145 0.996382 7 Li dyz + 9 -0.844040 1 Li pz 101 -0.821545 6 Li pz + 7 0.812676 1 Li px 99 0.795329 6 Li px + 69 -0.744856 5 Li s 127 0.730211 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.141670D-01 - MO Center= -3.7D-01, -7.9D-01, -3.5D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.151359D-01 + MO Center= -3.8D-01, -7.9D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.199177 1 Li s 10 4.660196 1 Li s - 69 -2.602093 5 Li s 127 -2.610457 7 Li s - 102 -2.590495 6 Li s 53 1.594195 4 H s - 33 1.542056 2 H s 11 1.450783 1 Li px - 13 1.436986 1 Li pz 131 -1.287407 7 Li s + 14 5.197587 1 Li s 10 4.595260 1 Li s + 69 -2.683690 5 Li s 127 -2.687199 7 Li s + 102 -2.632801 6 Li s 53 1.678013 4 H s + 33 1.612286 2 H s 11 1.434932 1 Li px + 13 1.422503 1 Li pz 131 -1.264116 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.191398D-01 - MO Center= -1.2D-02, -8.8D-01, 2.4D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.193837D-01 + MO Center= -1.4D-02, -8.8D-01, -1.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.342826 4 H s 33 3.239788 2 H s - 102 2.695751 6 Li s 94 -2.272658 6 Li s - 69 -1.725005 5 Li s 127 -1.733123 7 Li s - 98 -1.616187 6 Li s 95 1.448196 6 Li px - 97 1.454530 6 Li pz 131 -1.415507 7 Li s + 53 3.502945 4 H s 33 3.400697 2 H s + 102 2.831530 6 Li s 94 -2.339771 6 Li s + 69 -1.725814 5 Li s 127 -1.731710 7 Li s + 98 -1.684374 6 Li s 95 1.477107 6 Li px + 97 1.483248 6 Li pz 131 -1.475346 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.263171D-01 - MO Center= 3.6D-01, -1.0D+00, 2.8D-01, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.264426D-01 + MO Center= 3.8D-01, -1.0D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.540104 6 Li s 102 -3.902083 6 Li s - 33 -2.579063 2 H s 73 2.338761 5 Li s - 53 -1.980086 4 H s 131 1.866462 7 Li s - 69 -1.297518 5 Li s 99 -1.150215 6 Li px - 101 -1.148262 6 Li pz 115 -1.100620 6 Li dyy + 98 5.628383 6 Li s 102 -3.970380 6 Li s + 33 -2.775141 2 H s 73 2.407323 5 Li s + 53 -2.208174 4 H s 131 1.964031 7 Li s + 69 -1.231953 5 Li s 99 -1.159394 6 Li px + 101 -1.156487 6 Li pz 94 1.127763 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.296526D-01 - MO Center= -8.0D-01, -1.3D+00, -7.5D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.299425D-01 + MO Center= -8.1D-01, -1.3D+00, -7.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.269088 4 H s 33 -2.886783 2 H s - 131 -2.785925 7 Li s 52 2.570053 4 H s - 32 -2.478072 2 H s 73 2.472950 5 Li s - 127 1.574586 7 Li s 69 -1.385928 5 Li s - 97 1.332485 6 Li pz 29 1.312049 1 Li dzz + 53 3.337771 4 H s 33 -2.948847 2 H s + 131 -2.800463 7 Li s 52 2.589151 4 H s + 73 2.500538 5 Li s 32 -2.484898 2 H s + 127 1.587836 7 Li s 69 -1.414340 5 Li s + 29 1.320162 1 Li dzz 97 1.321856 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.545155D-01 - MO Center= 9.5D-02, -9.8D-01, 1.0D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.542227D-01 + MO Center= 8.7D-02, -9.7D-01, 9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.719555 1 Li s 98 -4.729962 6 Li s - 33 4.576706 2 H s 53 4.504732 4 H s - 10 -3.221017 1 Li s 73 -2.834299 5 Li s - 102 -2.762842 6 Li s 131 -2.695921 7 Li s - 6 -2.418233 1 Li s 32 2.261065 2 H s + 14 8.865708 1 Li s 33 4.692311 2 H s + 98 -4.682540 6 Li s 53 4.623848 4 H s + 10 -3.318803 1 Li s 73 -2.894036 5 Li s + 102 -2.771353 6 Li s 131 -2.755226 7 Li s + 6 -2.455956 1 Li s 32 2.344814 2 H s - Vector 74 Occ=0.000000D+00 E= 2.643007D-01 - MO Center= 2.9D-01, -6.8D-01, 2.1D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.648077D-01 + MO Center= 3.0D-01, -6.8D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.788862 5 Li s 127 2.763711 7 Li s - 53 2.626815 4 H s 131 -2.331319 7 Li s - 33 -2.263143 2 H s 73 2.146424 5 Li s - 52 1.578358 4 H s 87 1.417978 5 Li dyz - 32 -1.395018 2 H s 142 -1.348988 7 Li dxy + 69 -2.854721 5 Li s 127 2.821559 7 Li s + 53 2.697921 4 H s 131 -2.431447 7 Li s + 33 -2.333856 2 H s 73 2.251393 5 Li s + 52 1.676181 4 H s 32 -1.486689 2 H s + 87 1.445547 5 Li dyz 142 -1.372678 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.815111D-01 - MO Center= -1.4D-01, -9.6D-01, -8.6D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.811917D-01 + MO Center= -1.6D-01, -9.5D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.276873 1 Li s 32 -3.311226 2 H s - 33 -3.177654 2 H s 52 -3.140700 4 H s - 53 -3.062467 4 H s 102 -2.451429 6 Li s - 98 -2.332580 6 Li s 73 2.131191 5 Li s - 14 -2.119465 1 Li s 94 1.962326 6 Li s + 10 5.219840 1 Li s 32 -3.280807 2 H s + 33 -3.114874 2 H s 52 -3.108503 4 H s + 53 -2.995571 4 H s 98 -2.459250 6 Li s + 102 -2.329793 6 Li s 14 -2.158838 1 Li s + 73 2.095605 5 Li s 94 1.896866 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.832622D-01 - MO Center= -5.1D-01, -7.1D-01, -4.9D-01, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.834505D-01 + MO Center= -4.9D-01, -7.1D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.243131 1 Li s 102 -6.538462 6 Li s - 33 -2.432042 2 H s 53 -2.318290 4 H s - 94 2.313734 6 Li s 131 -2.073234 7 Li s - 10 1.905027 1 Li s 73 -1.888727 5 Li s - 123 1.669219 7 Li s 32 -1.622372 2 H s + 14 10.036879 1 Li s 102 -6.509416 6 Li s + 33 -2.514536 2 H s 53 -2.390870 4 H s + 94 2.387658 6 Li s 10 2.027477 1 Li s + 131 -2.001147 7 Li s 73 -1.802552 5 Li s + 32 -1.767614 2 H s 123 1.746148 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.077316D-01 - MO Center= 4.0D-01, -7.3D-01, 3.8D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.075754D-01 + MO Center= 4.1D-01, -7.2D-01, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.042739 6 Li s 14 11.188924 1 Li s - 10 -6.362568 1 Li s 94 5.707585 6 Li s - 98 5.101022 6 Li s 97 -4.339472 6 Li pz - 95 -4.306991 6 Li px 7 -3.837774 1 Li px - 9 -3.804181 1 Li pz 6 -3.575480 1 Li s + 102 -12.163288 6 Li s 14 11.367780 1 Li s + 10 -6.367706 1 Li s 94 5.701303 6 Li s + 98 5.119223 6 Li s 97 -4.339695 6 Li pz + 95 -4.300589 6 Li px 7 -3.826545 1 Li px + 9 -3.794083 1 Li pz 6 -3.543587 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.139000D-01 - MO Center= 1.2D-01, -6.4D-01, 1.5D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.128217D-01 + MO Center= 1.2D-01, -6.2D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.936073 2 H s 52 -5.933363 4 H s - 131 5.189142 7 Li s 73 -5.079642 5 Li s - 53 -4.436069 4 H s 33 4.330249 2 H s - 97 -3.389304 6 Li pz 95 3.304355 6 Li px - 123 -3.032113 7 Li s 65 2.898198 5 Li s + 32 5.985955 2 H s 52 -5.989081 4 H s + 131 5.270168 7 Li s 73 -5.170434 5 Li s + 53 -4.584121 4 H s 33 4.475350 2 H s + 97 -3.372080 6 Li pz 95 3.305910 6 Li px + 123 -3.079310 7 Li s 65 2.954624 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.264680D-01 - MO Center= -2.5D-01, 2.0D-01, -2.6D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.273006D-01 + MO Center= -2.6D-01, 1.9D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.283733 6 Li s 14 -7.658260 1 Li s - 26 2.361122 1 Li dxz 73 -2.078734 5 Li s - 95 2.063395 6 Li px 7 1.942302 1 Li px - 131 -1.937055 7 Li s 9 1.903067 1 Li pz - 69 1.903650 5 Li s 97 1.892599 6 Li pz + 102 11.508009 6 Li s 14 -7.791187 1 Li s + 26 2.394292 1 Li dxz 73 -2.108832 5 Li s + 95 2.049791 6 Li px 131 -2.006337 7 Li s + 7 1.955572 1 Li px 69 1.948340 5 Li s + 9 1.912634 1 Li pz 127 1.908383 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.467573D-01 - MO Center= -1.7D-01, 5.4D-01, -1.9D-01, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.475686D-01 + MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.765881 1 Li s 102 -4.938563 6 Li s - 26 -1.932659 1 Li dxz 52 1.815930 4 H s - 32 1.800386 2 H s 127 -1.590482 7 Li s - 69 -1.454686 5 Li s 123 -1.399187 7 Li s - 98 1.275540 6 Li s 65 -1.251991 5 Li s + 14 6.756732 1 Li s 102 -4.750445 6 Li s + 26 -1.878778 1 Li dxz 52 1.807397 4 H s + 32 1.758460 2 H s 127 -1.629328 7 Li s + 123 -1.437973 7 Li s 69 -1.414762 5 Li s + 73 -1.243562 5 Li s 98 1.246610 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.517734D-01 - MO Center= -4.6D-01, 1.1D-01, -4.1D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.510175D-01 + MO Center= -4.5D-01, 1.2D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.265535 5 Li s 131 -6.215684 7 Li s - 69 -2.590647 5 Li s 127 2.511831 7 Li s - 65 -2.419528 5 Li s 123 2.350172 7 Li s - 9 -1.784636 1 Li pz 7 1.770450 1 Li px - 25 1.722122 1 Li dxy 28 -1.701326 1 Li dyz + 73 6.167951 5 Li s 131 -6.147091 7 Li s + 69 -2.563148 5 Li s 127 2.426393 7 Li s + 65 -2.392495 5 Li s 123 2.264370 7 Li s + 9 -1.811854 1 Li pz 7 1.768452 1 Li px + 25 1.731500 1 Li dxy 28 -1.696219 1 Li dyz - Vector 82 Occ=0.000000D+00 E= 3.633388D-01 - MO Center= -3.9D-01, 2.9D-01, -3.4D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.640280D-01 + MO Center= -4.0D-01, 2.8D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.229332 1 Li s 102 -5.636996 6 Li s - 65 -2.159405 5 Li s 123 -2.101320 7 Li s - 6 -1.510552 1 Li s 98 1.459012 6 Li s - 33 -1.420368 2 H s 53 -1.358466 4 H s - 69 -1.313439 5 Li s 127 -1.228224 7 Li s + 14 7.039327 1 Li s 102 -5.586801 6 Li s + 65 -2.077954 5 Li s 123 -2.038274 7 Li s + 6 -1.504877 1 Li s 33 -1.491167 2 H s + 98 1.489519 6 Li s 53 -1.416951 4 H s + 69 -1.268472 5 Li s 127 -1.195278 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.688717D-01 - MO Center= -3.0D-01, -2.6D-01, -3.7D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.691591D-01 + MO Center= -2.9D-01, -2.7D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.466320 7 Li s 73 4.392698 5 Li s - 32 1.396371 2 H s 52 -1.360940 4 H s - 53 -1.315510 4 H s 33 1.241333 2 H s - 97 -1.154929 6 Li pz 95 1.128953 6 Li px - 76 0.966511 5 Li pz 132 -0.967269 7 Li px + 131 -4.401246 7 Li s 73 4.328324 5 Li s + 32 1.384792 2 H s 53 -1.388645 4 H s + 52 -1.348385 4 H s 33 1.304005 2 H s + 97 -1.153032 6 Li pz 95 1.120402 6 Li px + 76 0.959579 5 Li pz 132 -0.958436 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.773707D-01 - MO Center= 1.6D-01, 8.2D-01, 1.4D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.767658D-01 + MO Center= 1.5D-01, 1.0D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.950317 6 Li s 69 -2.400404 5 Li s - 127 -2.371357 7 Li s 131 -2.137353 7 Li s - 65 -2.018261 5 Li s 123 -1.953020 7 Li s - 73 -1.943260 5 Li s 43 1.600740 3 H s - 94 1.530821 6 Li s 32 -1.423560 2 H s + 102 3.875709 6 Li s 69 -2.477818 5 Li s + 131 -2.471420 7 Li s 127 -2.441123 7 Li s + 73 -2.240757 5 Li s 65 -2.085975 5 Li s + 123 -2.008570 7 Li s 43 1.684442 3 H s + 94 1.371287 6 Li s 32 -1.335263 2 H s - Vector 85 Occ=0.000000D+00 E= 3.839697D-01 - MO Center= -4.4D-01, 8.7D-02, -3.5D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.842921D-01 + MO Center= -4.4D-01, 6.6D-02, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.021151 7 Li s 73 4.795794 5 Li s - 65 -1.980407 5 Li s 123 1.953473 7 Li s - 69 -1.325340 5 Li s 17 1.279941 1 Li pz - 127 1.233935 7 Li s 15 -1.204355 1 Li px - 133 0.960480 7 Li py 75 -0.939041 5 Li py + 131 -5.142862 7 Li s 73 4.890581 5 Li s + 65 -2.038688 5 Li s 123 2.016980 7 Li s + 69 -1.348681 5 Li s 17 1.305952 1 Li pz + 127 1.273070 7 Li s 15 -1.220193 1 Li px + 33 0.997209 2 H s 133 0.973627 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.899462D-01 - MO Center= -1.8D-02, 3.5D-01, -1.2D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.894044D-01 + MO Center= 5.1D-03, 6.5D-02, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.996618 1 Li s 73 -4.859344 5 Li s - 131 -4.635852 7 Li s 94 -2.490620 6 Li s - 98 -2.114669 6 Li s 117 1.433512 6 Li dzz - 112 1.425999 6 Li dxx 16 1.404578 1 Li py - 115 1.307760 6 Li dyy 43 0.972408 3 H s + 14 10.532243 1 Li s 73 -4.959880 5 Li s + 131 -4.679090 7 Li s 94 -2.665195 6 Li s + 98 -2.157870 6 Li s 112 1.590155 6 Li dxx + 117 1.595680 6 Li dzz 16 1.461129 1 Li py + 115 1.442707 6 Li dyy 7 -1.005375 1 Li px - Vector 87 Occ=0.000000D+00 E= 4.015783D-01 - MO Center= -1.8D-01, -1.4D+00, -2.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.016670D-01 + MO Center= -1.8D-01, -1.5D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.761492 1 Li s 10 -5.508602 1 Li s - 131 -4.519814 7 Li s 73 -4.380048 5 Li s - 6 -4.198895 1 Li s 127 2.875924 7 Li s - 69 2.803107 5 Li s 33 -2.240826 2 H s - 112 2.246927 6 Li dxx 117 2.207966 6 Li dzz + 14 9.734764 1 Li s 10 -5.859156 1 Li s + 6 -4.488611 1 Li s 131 -4.322176 7 Li s + 73 -4.217179 5 Li s 127 2.907442 7 Li s + 69 2.848326 5 Li s 33 -2.311985 2 H s + 53 -2.293838 4 H s 112 2.151599 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.054612D-01 - MO Center= 5.1D-01, -9.3D-01, 3.8D-01, r^2= 8.7D+00 + Vector 88 Occ=0.000000D+00 E= 4.065924D-01 + MO Center= 7.2D-01, -9.6D-01, -7.0D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.197770 5 Li s 131 -1.836854 7 Li s - 53 1.644083 4 H s 33 -1.511145 2 H s - 7 0.925006 1 Li px 87 0.888533 5 Li dyz - 69 -0.862722 5 Li s 14 -0.850135 1 Li s - 9 -0.790956 1 Li pz 142 -0.758774 7 Li dxy + 131 -1.991855 7 Li s 73 1.961659 5 Li s + 14 -1.712064 1 Li s 102 1.704219 6 Li s + 33 -1.468755 2 H s 53 1.442034 4 H s + 10 1.227727 1 Li s 98 -1.147869 6 Li s + 6 1.082422 1 Li s 101 0.995277 6 Li pz - Vector 89 Occ=0.000000D+00 E= 4.070482D-01 - MO Center= -6.7D-02, -1.1D+00, 1.7D-01, r^2= 9.0D+00 + Vector 89 Occ=0.000000D+00 E= 4.070888D-01 + MO Center= -2.6D-01, -9.8D-01, 5.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.438242 1 Li s 102 -3.651927 6 Li s - 10 -3.050182 1 Li s 6 -2.603389 1 Li s - 98 2.404772 6 Li s 94 1.684874 6 Li s - 32 -1.118063 2 H s 27 1.070255 1 Li dyy - 52 -1.068636 4 H s 99 -0.978958 6 Li px + 102 3.147426 6 Li s 14 -2.788985 1 Li s + 98 -2.069943 6 Li s 10 2.025792 1 Li s + 6 1.802998 1 Li s 94 -1.579326 6 Li s + 73 -1.259419 5 Li s 99 1.070329 6 Li px + 52 0.945357 4 H s 17 -0.922143 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.168254D-01 - MO Center= 1.1D-02, -2.8D-01, -4.9D-02, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.171379D-01 + MO Center= 2.2D-02, -2.7D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.761427 6 Li px 97 -2.771590 6 Li pz - 32 2.650573 2 H s 52 -2.639392 4 H s - 33 1.500711 2 H s 53 -1.476587 4 H s - 112 -1.441621 6 Li dxx 117 1.405976 6 Li dzz - 66 -1.141369 5 Li px 126 1.102304 7 Li pz + 95 2.748652 6 Li px 97 -2.761175 6 Li pz + 32 2.613931 2 H s 52 -2.597088 4 H s + 33 1.633148 2 H s 53 -1.607860 4 H s + 112 -1.447421 6 Li dxx 117 1.413831 6 Li dzz + 66 -1.147036 5 Li px 126 1.109215 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.353114D-01 - MO Center= 5.6D-01, -1.2D+00, 5.4D-01, r^2= 8.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.350537D-01 + MO Center= 5.4D-01, -1.2D+00, 5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.473263 4 H s 32 2.393226 2 H s - 102 -2.177400 6 Li s 14 1.752816 1 Li s - 94 -1.621528 6 Li s 97 1.607407 6 Li pz - 95 1.531205 6 Li px 96 1.422777 6 Li py - 6 1.281780 1 Li s 92 -1.038933 6 Li py + 52 2.538903 4 H s 32 2.468389 2 H s + 102 -2.082757 6 Li s 14 1.974711 1 Li s + 94 -1.663047 6 Li s 97 1.633937 6 Li pz + 95 1.559328 6 Li px 96 1.413788 6 Li py + 6 1.168940 1 Li s 114 -1.062490 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.400909D-01 - MO Center= -7.1D-01, -7.8D-01, -6.7D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.402784D-01 + MO Center= -7.2D-01, -7.6D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.764514 1 Li s 26 2.776399 1 Li dxz - 8 -2.704250 1 Li py 102 -2.404117 6 Li s - 32 -2.053909 2 H s 52 -1.957569 4 H s - 126 -1.679758 7 Li pz 66 -1.610007 5 Li px - 146 1.609182 7 Li dzz 73 -1.580135 5 Li s + 14 5.677645 1 Li s 26 2.776755 1 Li dxz + 8 -2.716396 1 Li py 102 -2.479915 6 Li s + 32 -2.072182 2 H s 52 -1.976229 4 H s + 126 -1.700851 7 Li pz 66 -1.631155 5 Li px + 146 1.623025 7 Li dzz 83 1.565989 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.510819D-01 - MO Center= -1.2D-01, -2.9D-01, -6.2D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.521893D-01 + MO Center= 1.5D-01, -9.3D-01, -1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 4.268908 1 Li px 9 -3.817981 1 Li pz - 28 -2.499349 1 Li dyz 66 2.511766 5 Li px - 67 2.510509 5 Li py 25 2.428515 1 Li dxy - 83 -2.420977 5 Li dxx 126 -2.296435 7 Li pz - 53 2.258946 4 H s 146 2.141785 7 Li dzz + 7 3.499992 1 Li px 14 3.071416 1 Li s + 131 -2.699934 7 Li s 67 2.672633 5 Li py + 24 2.440018 1 Li dxx 32 2.405736 2 H s + 83 -2.001363 5 Li dxx 86 -1.969142 5 Li dyy + 66 1.927347 5 Li px 53 1.884218 4 H s - Vector 94 Occ=0.000000D+00 E= 4.522074D-01 - MO Center= -8.6D-01, -1.2D+00, -3.4D-01, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.526309D-01 + MO Center= -1.1D+00, -4.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.546741 1 Li s 52 2.444466 4 H s - 29 2.289203 1 Li dzz 73 -2.293677 5 Li s - 9 2.220888 1 Li pz 32 2.219271 2 H s - 125 2.110763 7 Li py 97 2.025823 6 Li pz - 10 -1.978520 1 Li s 95 1.943415 6 Li px + 9 4.338725 1 Li pz 125 2.829745 7 Li py + 7 -2.606623 1 Li px 73 -2.557924 5 Li s + 126 2.527112 7 Li pz 146 -2.496289 7 Li dzz + 33 2.194545 2 H s 25 -2.168283 1 Li dxy + 28 2.114829 1 Li dyz 29 2.091988 1 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.805333D-01 - MO Center= -7.6D-01, -2.9D-01, 3.7D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.799824D-01 + MO Center= -3.5D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.202506 2 H s 9 -2.593998 1 Li pz - 29 -2.549061 1 Li dzz 97 -2.178854 6 Li pz - 24 -2.027748 1 Li dxx 7 -2.014748 1 Li px - 33 -1.826551 2 H s 114 1.688106 6 Li dxz - 52 -1.625969 4 H s 42 -1.501279 3 H s + 9 2.846135 1 Li pz 29 2.842214 1 Li dzz + 24 2.815083 1 Li dxx 7 2.798177 1 Li px + 32 -2.404358 2 H s 97 2.192607 6 Li pz + 95 2.178944 6 Li px 42 2.063708 3 H s + 114 -2.072016 6 Li dxz 52 -1.956177 4 H s - Vector 96 Occ=0.000000D+00 E= 4.806610D-01 - MO Center= 4.4D-01, -5.1D-01, -7.2D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.820730D-01 + MO Center= 3.5D-02, -9.0D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.767769 4 H s 32 -2.772996 2 H s - 7 -2.196264 1 Li px 24 -2.160368 1 Li dxx - 95 -1.910866 6 Li px 53 -1.826210 4 H s - 67 1.621140 5 Li py 29 -1.490152 1 Li dzz - 9 -1.465764 1 Li pz 87 1.441131 5 Li dyz + 52 -5.776041 4 H s 32 5.491880 2 H s + 67 -1.766292 5 Li py 125 1.701604 7 Li py + 87 -1.551416 5 Li dyz 142 1.497300 7 Li dxy + 68 1.488956 5 Li pz 124 -1.464150 7 Li px + 86 1.348248 5 Li dyy 144 -1.283797 7 Li dyy - Vector 97 Occ=0.000000D+00 E= 5.137630D-01 - MO Center= 2.2D-01, -3.8D-01, 2.1D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.129002D-01 + MO Center= 2.1D-01, -4.4D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.442280 6 Li s 32 4.140844 2 H s - 52 4.055725 4 H s 14 3.641411 1 Li s - 53 -3.192593 4 H s 33 -3.162731 2 H s - 98 3.089042 6 Li s 10 -2.823017 1 Li s - 127 2.388199 7 Li s 69 2.334212 5 Li s + 102 -4.583717 6 Li s 32 4.360866 2 H s + 52 4.274125 4 H s 14 3.804196 1 Li s + 53 -3.147563 4 H s 33 -3.116894 2 H s + 98 2.985177 6 Li s 10 -2.672111 1 Li s + 127 2.358695 7 Li s 69 2.306566 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.391708D-01 + MO Center= 1.4D-01, 8.6D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.888039 6 Li s 14 10.334960 1 Li s + 95 -3.223358 6 Li px 43 -3.175633 3 H s + 97 -3.131199 6 Li pz 150 2.997637 8 H s + 42 2.893186 3 H s 149 -2.875670 8 H s + 112 2.501443 6 Li dxx 98 -2.443925 6 Li s + + Vector 99 Occ=0.000000D+00 E= 5.437288D-01 + MO Center= -1.1D-01, 4.9D-01, -9.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.048231 1 Li pz 7 1.964336 1 Li px + 33 1.905532 2 H s 53 -1.804607 4 H s + 25 1.274400 1 Li dxy 28 -1.271989 1 Li dyz + 66 1.116481 5 Li px 32 -1.080518 2 H s + 126 -1.074809 7 Li pz 52 1.012208 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.733801D-01 + MO Center= -4.6D-02, 2.6D-01, -4.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.061859 6 Li s 14 -3.449820 1 Li s + 6 -3.010642 1 Li s 53 -2.750501 4 H s + 33 -2.730807 2 H s 94 -2.180537 6 Li s + 10 -1.545484 1 Li s 42 -1.484493 3 H s + 43 1.350034 3 H s 24 1.323305 1 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.824020D-01 + MO Center= -2.3D-01, -1.2D-01, -2.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.210821 5 Li s 73 2.197052 5 Li s + 131 -2.195503 7 Li s 123 -2.166160 7 Li s + 52 -2.133235 4 H s 32 2.082216 2 H s + 97 -1.548673 6 Li pz 95 1.469324 6 Li px + 88 -1.067386 5 Li dzz 53 1.061798 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.688463D-01 + MO Center= -1.0D-01, 2.3D-01, -9.8D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.244742 1 Li s 131 -2.995002 7 Li s + 73 -2.971580 5 Li s 94 2.885464 6 Li s + 8 -2.599304 1 Li py 29 -2.298283 1 Li dzz + 24 -2.266414 1 Li dxx 27 -2.247399 1 Li dyy + 6 2.156082 1 Li s 68 1.918261 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.496518D-01 + MO Center= 8.6D-02, -9.1D-01, 8.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.308124 4 H s 32 4.237482 2 H s + 97 -0.915625 6 Li pz 124 -0.874580 7 Li px + 68 0.868067 5 Li pz 95 0.847210 6 Li px + 67 -0.728826 5 Li py 125 0.727325 7 Li py + 24 0.691166 1 Li dxx 29 -0.691339 1 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.563367D-01 + MO Center= 2.0D-01, -6.9D-01, 1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.310939 6 Li s 14 3.097402 1 Li s + 10 2.295248 1 Li s 32 -1.942906 2 H s + 52 -1.770088 4 H s 98 -1.762036 6 Li s + 102 -1.694531 6 Li s 7 -1.145283 1 Li px + 65 1.110912 5 Li s 123 1.063305 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.687488D-01 + MO Center= -8.4D-02, -1.1D+00, 2.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.174316 1 Li pz 7 2.042902 1 Li px + 53 -1.485770 4 H s 33 1.476375 2 H s + 127 -1.298477 7 Li s 69 1.275178 5 Li s + 29 -1.246495 1 Li dzz 65 -1.196078 5 Li s + 123 1.198012 7 Li s 24 1.178891 1 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.147280D-01 + MO Center= 1.5D-01, 1.1D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.503297 1 Li s 32 1.464575 2 H s + 52 1.410340 4 H s 102 -1.324842 6 Li s + 7 -1.256664 1 Li px 9 -1.184990 1 Li pz + 94 1.123999 6 Li s 10 -1.049074 1 Li s + 98 0.909870 6 Li s 123 -0.778430 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.256988D-01 + MO Center= 2.4D-01, 2.3D+00, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.986418 4 H s 32 0.977361 2 H s + 47 0.807794 3 H px 49 -0.800687 3 H pz + 154 -0.776941 8 H px 156 0.766627 8 H pz + 95 0.367886 6 Li px 97 -0.361558 6 Li pz + 112 -0.342460 6 Li dxx 117 0.334862 6 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.354681D-01 + MO Center= 1.8D-01, 1.5D+00, 1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.970574 4 H s 32 1.953065 2 H s + 98 1.801395 6 Li s 102 -1.639924 6 Li s + 10 -1.546618 1 Li s 33 -1.369855 2 H s + 53 -1.348210 4 H s 65 -1.096035 5 Li s + 123 -1.039944 7 Li s 127 0.963814 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.624639D-01 + MO Center= 2.3D-01, -5.6D-01, 2.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.518966 5 Li s 123 -1.459034 7 Li s + 52 -0.862252 4 H s 142 0.761995 7 Li dxy + 83 -0.744883 5 Li dxx 87 -0.743624 5 Li dyz + 69 0.717251 5 Li s 112 0.670349 6 Li dxx + 146 0.671004 7 Li dzz 127 -0.654200 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.659412D-01 + MO Center= 1.1D-01, 1.1D+00, 1.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.087783 2 H s 52 1.966884 4 H s + 94 -1.943925 6 Li s 97 1.300465 6 Li pz + 95 1.211985 6 Li px 102 1.205502 6 Li s + 123 -0.989318 7 Li s 155 -0.892948 8 H py + 48 0.877421 3 H py 33 -0.739699 2 H s + + Vector 111 Occ=0.000000D+00 E= 9.316956D-01 + MO Center= 1.6D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.340857 6 Li s 123 -1.570559 7 Li s + 65 -1.481601 5 Li s 115 -1.297112 6 Li dyy + 102 1.154279 6 Li s 69 -0.931817 5 Li s + 127 -0.924564 7 Li s 53 0.869856 4 H s + 112 -0.833316 6 Li dxx 33 0.824329 2 H s + + Vector 112 Occ=0.000000D+00 E= 1.132387D+00 + MO Center= -4.1D-01, 2.1D-01, -4.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.967566 5 Li dxy 139 -0.945972 7 Li dyz + 136 -0.546110 7 Li dxy 65 0.535678 5 Li s + 77 -0.537805 5 Li dxx 140 0.537042 7 Li dzz + 81 0.520972 5 Li dyz 84 -0.515015 5 Li dxy + 123 -0.513538 7 Li s 145 0.503628 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.137665D+00 + MO Center= -3.8D-01, 2.6D-01, -3.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.216935 1 Li s 78 -1.031995 5 Li dxy + 139 -1.034645 7 Li dyz 10 0.947886 1 Li s + 94 -0.573924 6 Li s 145 0.570551 7 Li dyz + 84 0.562753 5 Li dxy 79 -0.550672 5 Li dxz + 131 -0.544732 7 Li s 69 -0.533755 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.152374D+00 + MO Center= 4.5D-02, -7.3D-01, 1.0D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.424763 1 Li s 98 1.084393 6 Li s + 10 -0.939341 1 Li s 108 0.814830 6 Li dxz + 114 -0.717145 6 Li dxz 14 -0.657806 1 Li s + 137 0.638927 7 Li dxz 102 0.627037 6 Li s + 79 0.601992 5 Li dxz 94 0.595102 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.157271D+00 + MO Center= -5.0D-01, 1.7D-01, -1.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.498079 7 Li s 137 1.089974 7 Li dxz + 33 -1.039283 2 H s 32 -0.956149 2 H s + 65 -0.948438 5 Li s 79 -0.933770 5 Li dxz + 53 0.794835 4 H s 52 0.728010 4 H s + 95 -0.729373 6 Li px 138 -0.657904 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.158270D+00 + MO Center= 2.1D-01, -8.1D-01, -1.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.494428 1 Li s 10 2.366768 1 Li s + 65 -2.280519 5 Li s 123 -2.041976 7 Li s + 98 -1.909647 6 Li s 94 -1.442059 6 Li s + 69 -1.207370 5 Li s 27 -1.173077 1 Li dyy + 102 1.141375 6 Li s 127 -1.105643 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162084D+00 + MO Center= -5.0D-01, 3.0D-02, -3.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.313030 7 Li s 65 2.162101 5 Li s + 9 1.069561 1 Li pz 7 -1.059218 1 Li px + 145 -0.953193 7 Li dyz 141 0.914213 7 Li dxx + 84 0.906765 5 Li dxy 139 0.885940 7 Li dyz + 33 -0.867689 2 H s 53 0.870355 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.172019D+00 + MO Center= -2.2D-01, -1.5D-01, -3.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.648083 1 Li s 6 2.491985 1 Li s + 102 -2.082695 6 Li s 94 1.981250 6 Li s + 53 -1.299352 4 H s 33 -1.195370 2 H s + 131 0.947612 7 Li s 27 -0.917409 1 Li dyy + 73 0.897424 5 Li s 127 -0.780594 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.174775D+00 + MO Center= 1.1D-01, -4.6D-01, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.350376 5 Li s 123 -1.342832 7 Li s + 127 -1.032367 7 Li s 131 1.031885 7 Li s + 69 1.018149 5 Li s 73 -1.021901 5 Li s + 107 0.866189 6 Li dxy 110 -0.818440 6 Li dyz + 135 0.747407 7 Li dxx 82 -0.726336 5 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.182288D+00 + MO Center= 3.0D-01, -9.0D-01, 2.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.038325 6 Li s 65 1.846370 5 Li s + 123 1.654165 7 Li s 14 -1.609041 1 Li s + 115 -1.431693 6 Li dyy 53 -1.374642 4 H s + 33 -1.356276 2 H s 112 -1.095575 6 Li dxx + 117 -1.059313 6 Li dzz 108 1.017356 6 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.191015D+00 + MO Center= 4.3D-02, -9.9D-01, 5.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.553089 6 Li s 98 1.939448 6 Li s + 123 1.409742 7 Li s 110 1.243888 6 Li dyz + 73 1.101104 5 Li s 102 -1.089752 6 Li s + 52 1.072645 4 H s 33 -1.037721 2 H s + 117 -0.997352 6 Li dzz 116 -0.905700 6 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.191690D+00 + MO Center= 4.1D-01, -6.6D-01, -7.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.167783 2 H s 52 -1.877567 4 H s + 65 1.752332 5 Li s 53 -1.569814 4 H s + 33 1.421532 2 H s 131 1.302602 7 Li s + 94 1.205936 6 Li s 123 -1.201151 7 Li s + 97 -1.085742 6 Li pz 112 -1.006982 6 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.200768D+00 + MO Center= -3.0D-01, -4.9D-01, -5.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.596516 6 Li s 53 1.533647 4 H s + 33 1.348043 2 H s 115 -1.316978 6 Li dyy + 117 -1.315131 6 Li dzz 14 1.274880 1 Li s + 112 -1.251049 6 Li dxx 10 -1.012866 1 Li s + 98 -0.849930 6 Li s 114 0.827615 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.226145D+00 + MO Center= -2.2D-01, -9.6D-01, -3.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.318584 6 Li s 6 -3.129073 1 Li s + 65 -2.716290 5 Li s 123 -2.255770 7 Li s + 98 1.682748 6 Li s 102 -1.380246 6 Li s + 27 1.284713 1 Li dyy 115 -1.187900 6 Li dyy + 26 -1.038799 1 Li dxz 86 1.022662 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.232688D+00 + MO Center= 1.2D-01, -8.3D-01, 3.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.589650 7 Li s 65 -2.159601 5 Li s + 146 -1.048824 7 Li dzz 144 -1.029435 7 Li dyy + 83 0.912362 5 Li dxx 107 0.908492 6 Li dxy + 110 -0.893101 6 Li dyz 135 -0.885689 7 Li dxx + 86 0.853988 5 Li dyy 141 -0.858180 7 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.234045D+00 + MO Center= -8.6D-01, -1.2D+00, -8.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.037911 7 Li s 65 1.956696 5 Li s + 33 1.627353 2 H s 53 -1.624124 4 H s + 73 -1.294233 5 Li s 131 1.277311 7 Li s + 22 -0.994309 1 Li dyz 19 0.937665 1 Li dxy + 28 0.936946 1 Li dyz 25 -0.902128 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.259073D+00 + MO Center= -6.5D-01, -9.5D-01, -6.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.346714 2 H s 52 1.310776 4 H s + 10 1.094514 1 Li s 19 -0.993326 1 Li dxy + 14 0.979940 1 Li s 22 -0.928506 1 Li dyz + 94 0.913633 6 Li s 6 -0.848973 1 Li s + 112 -0.778986 6 Li dxx 117 -0.781117 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.283264D+00 + MO Center= -7.7D-01, -1.1D+00, -7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.764489 6 Li s 10 -2.765359 1 Li s + 6 -2.564486 1 Li s 20 1.527616 1 Li dxz + 69 1.390444 5 Li s 127 1.391728 7 Li s + 26 -1.273346 1 Li dxz 115 -1.124909 6 Li dyy + 9 -1.019022 1 Li pz 7 -1.012144 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.327892D+00 + MO Center= 2.1D-01, 2.5D+00, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.052637 8 H s 41 6.005781 3 H s + 47 2.761465 3 H px 49 2.736199 3 H pz + 154 2.739609 8 H px 156 2.714471 8 H pz + 14 2.287226 1 Li s 102 -1.907323 6 Li s + 42 1.390932 3 H s 149 -1.298732 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.333163D+00 + MO Center= -8.6D-01, -1.1D+00, -8.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.513308 5 Li s 123 -1.414696 7 Li s + 28 1.201814 1 Li dyz 25 -1.183899 1 Li dxy + 22 -1.027143 1 Li dyz 19 1.008582 1 Li dxy + 9 0.951177 1 Li pz 7 -0.930896 1 Li px + 24 -0.681520 1 Li dxx 29 0.666263 1 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.442708D+00 + MO Center= 1.0D-01, -6.8D-01, 9.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.572407 7 Li s 65 5.503841 5 Li s + 146 -2.156904 7 Li dzz 83 -2.126243 5 Li dxx + 141 -2.004464 7 Li dxx 88 -1.983277 5 Li dzz + 144 -1.904280 7 Li dyy 86 -1.885106 5 Li dyy + 6 1.768110 1 Li s 98 -1.400456 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.491790D+00 + MO Center= -3.4D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.285496 7 Li s 6 11.083790 1 Li s + 65 11.011238 5 Li s 94 8.320309 6 Li s + 141 -3.831111 7 Li dxx 144 -3.841608 7 Li dyy + 86 -3.746321 5 Li dyy 88 -3.738863 5 Li dzz + 146 -3.714501 7 Li dzz 83 -3.609686 5 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.500654D+00 + MO Center= 5.0D-02, -4.8D-01, -9.1D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.217357 5 Li s 123 -10.722078 7 Li s + 83 -3.906490 5 Li dxx 86 -3.850843 5 Li dyy + 88 -3.818705 5 Li dzz 146 3.749987 7 Li dzz + 144 3.682858 7 Li dyy 141 3.653261 7 Li dxx + 80 -2.127528 5 Li dyy 138 2.058067 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.543112D+00 + MO Center= -1.5D-01, -2.1D-01, -8.2D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.849253 7 Li s 65 11.574856 5 Li s + 141 3.988911 7 Li dxx 144 3.947179 7 Li dyy + 88 -3.893102 5 Li dzz 86 -3.852856 5 Li dyy + 146 3.840873 7 Li dzz 83 -3.741718 5 Li dxx + 140 2.115292 7 Li dzz 77 -2.071671 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.560905D+00 + MO Center= 5.7D-01, -1.1D+00, 5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.529746 6 Li s 65 -8.554249 5 Li s + 123 -8.399085 7 Li s 112 -7.134992 6 Li dxx + 117 -7.131279 6 Li dzz 115 -6.575922 6 Li dyy + 6 4.325824 1 Li s 109 -3.582919 6 Li dyy + 90 -3.463513 6 Li s 106 -3.147727 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.616769D+00 + MO Center= -6.6D-01, -1.2D+00, -6.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.060790 1 Li s 94 -7.578801 6 Li s + 24 -7.438050 1 Li dxx 29 -7.433280 1 Li dzz + 27 -6.921079 1 Li dyy 65 -5.994231 5 Li s + 123 -6.020472 7 Li s 14 4.357106 1 Li s + 2 -3.599703 1 Li s 21 -3.574898 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.258124D+00 + MO Center= 3.5D-01, 2.7D+00, 3.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.690409 1 Li s 148 2.174262 8 H s + 131 -2.035333 7 Li s 73 -2.012695 5 Li s + 149 -1.404614 8 H s 147 -1.294415 8 H s + 42 -0.992103 3 H s 40 -0.924189 3 H s + 41 0.819935 3 H s 150 0.696225 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.333507D+00 + MO Center= 1.6D-01, 2.7D+00, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.484173 6 Li s 41 3.871803 3 H s + 14 -3.676161 1 Li s 148 -3.351062 8 H s + 42 -2.350954 3 H s 149 1.907181 8 H s + 43 1.871970 3 H s 150 -1.570619 8 H s + 40 -1.281362 3 H s 147 0.911943 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.405686D+00 + MO Center= 2.3D-01, -1.1D+00, 8.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.384016 4 H s 32 3.154688 2 H s + 51 -2.124080 4 H s 31 -1.989933 2 H s + 53 -1.738041 4 H s 33 -1.660234 2 H s + 98 1.425781 6 Li s 50 1.212627 4 H s + 30 1.135290 2 H s 10 -0.903749 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.416066D+00 + MO Center= 1.3D-01, -1.1D+00, 2.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.628189 2 H s 52 -3.412338 4 H s + 31 -2.144539 2 H s 51 2.006310 4 H s + 30 1.214242 2 H s 33 -1.191501 2 H s + 50 -1.136132 4 H s 53 1.082431 4 H s + 95 0.809268 6 Li px 97 -0.795602 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.196069D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.626848 8 H s 41 0.617632 3 H s + 44 0.529434 3 H px 46 0.524452 3 H pz + 151 -0.519266 8 H px 153 -0.515035 8 H pz + 14 0.499304 1 Li s 42 -0.486584 3 H s + 73 -0.445179 5 Li s 131 -0.445333 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.526425D+00 + MO Center= 2.9D-01, 2.7D+00, 3.0D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.931446 5 Li s 123 -0.909853 7 Li s + 153 0.641797 8 H pz 151 -0.635205 8 H px + 46 0.557059 3 H pz 44 -0.551714 3 H px + 156 -0.332456 8 H pz 154 0.329712 8 H px + 88 -0.307066 5 Li dzz 141 0.294556 7 Li dxx + + Vector 143 Occ=0.000000D+00 E= 3.567726D+00 + MO Center= 3.1D-01, 2.6D+00, 3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.390866 7 Li s 65 1.357374 5 Li s + 152 0.931333 8 H py 45 0.739454 3 H py + 14 -0.701818 1 Li s 141 -0.617944 7 Li dxx + 88 -0.611613 5 Li dzz 146 -0.589306 7 Li dzz + 83 -0.572900 5 Li dxx 6 -0.557123 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.743757D+00 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.111490 2 H s 52 -1.109287 4 H s + 35 -0.742626 2 H py 55 0.742495 4 H py + 38 0.515922 2 H py 58 -0.514092 4 H py + 56 0.435970 4 H pz 34 -0.429112 2 H px + 131 0.395341 7 Li s 73 -0.388810 5 Li s + + Vector 145 Occ=0.000000D+00 E= 3.766063D+00 + MO Center= 1.6D-01, -9.0D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.098334 6 Li s 32 -0.869617 2 H s + 52 -0.852597 4 H s 10 0.721119 1 Li s + 35 0.704276 2 H py 55 0.702646 4 H py + 102 -0.593493 6 Li s 38 -0.496606 2 H py + 58 -0.493639 4 H py 14 0.462929 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.802471D+00 + MO Center= 2.2D-01, 2.7D+00, 2.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.679124 3 H pz 44 0.673740 3 H px + 153 0.601024 8 H pz 151 -0.596143 8 H px + 49 0.497515 3 H pz 47 -0.493356 3 H px + 156 -0.450340 8 H pz 154 0.447044 8 H px + 65 -0.267562 5 Li s 123 0.266951 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.818914D+00 + MO Center= 1.5D-01, -1.1D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.877956 2 H pz 54 -0.869280 4 H px + 32 0.731393 2 H s 52 -0.724554 4 H s + 39 -0.654945 2 H pz 57 0.647660 4 H px + 9 -0.588756 1 Li pz 7 0.575847 1 Li px + 24 0.331901 1 Li dxx 29 -0.322866 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.821875D+00 + MO Center= 1.9D-01, 2.5D+00, 2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.959471 3 H py 102 -0.801124 6 Li s + 152 -0.797887 8 H py 48 -0.723842 3 H py + 14 0.698486 1 Li s 155 0.615507 8 H py + 65 0.580338 5 Li s 123 0.570804 7 Li s + 98 0.427472 6 Li s 95 -0.424715 6 Li px + + Vector 149 Occ=0.000000D+00 E= 3.841823D+00 + MO Center= 1.5D-01, -1.0D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.518033 1 Li s 14 -1.433665 1 Li s + 123 1.003590 7 Li s 65 0.993565 5 Li s + 52 -0.953762 4 H s 32 -0.939550 2 H s + 54 -0.794645 4 H px 36 -0.775261 2 H pz + 102 0.765022 6 Li s 57 0.622792 4 H px + + Vector 150 Occ=0.000000D+00 E= 4.008501D+00 + MO Center= 1.5D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.965901 5 Li s 123 -0.932974 7 Li s + 34 0.811251 2 H px 56 -0.803302 4 H pz + 37 -0.792880 2 H px 59 0.784793 4 H pz + 35 -0.494155 2 H py 55 0.491751 4 H py + 38 0.480501 2 H py 58 -0.475084 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.023126D+00 + MO Center= 2.0D-01, -1.2D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.004460 6 Li s 56 0.809490 4 H pz + 34 0.798154 2 H px 59 -0.777793 4 H pz + 37 -0.769450 2 H px 65 -0.680461 5 Li s + 123 -0.631141 7 Li s 115 -0.521091 6 Li dyy + 102 -0.458163 6 Li s 98 -0.429124 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.312021D+00 + MO Center= -2.0D-01, -4.2D-01, -1.6D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.671798 7 Li s 65 2.625673 5 Li s + 94 2.221700 6 Li s 6 -1.913163 1 Li s + 118 -0.912156 7 Li s 60 -0.897167 5 Li s + 89 -0.776239 6 Li s 119 0.720623 7 Li s + 61 0.708689 5 Li s 141 -0.658863 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.334923D+00 + MO Center= -4.0D-01, 2.4D-01, -3.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.361025 7 Li s 65 3.344191 5 Li s + 118 1.152855 7 Li s 60 -1.144399 5 Li s + 119 -0.905746 7 Li s 61 0.897757 5 Li s + 73 0.883733 5 Li s 131 -0.887691 7 Li s + 88 -0.863669 5 Li dzz 141 0.864442 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.377278D+00 + MO Center= -4.7D-01, -8.5D-01, -5.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.154419 1 Li s 65 1.770001 5 Li s + 123 1.704307 7 Li s 94 -1.300556 6 Li s + 1 -1.129006 1 Li s 14 1.103185 1 Li s + 2 0.915203 1 Li s 10 -0.801182 1 Li s + 27 -0.799728 1 Li dyy 24 -0.759120 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.408829D+00 + MO Center= 2.5D-01, -1.5D+00, 2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.187560 6 Li s 6 2.954942 1 Li s + 89 -1.269543 6 Li s 90 1.070116 6 Li s + 1 -0.940894 1 Li s 106 -0.814611 6 Li dxx + 111 -0.815173 6 Li dzz 115 -0.802206 6 Li dyy + 112 -0.788576 6 Li dxx 117 -0.788674 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.803426D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.560887 8 H s 41 1.541018 3 H s + 14 1.511597 1 Li s 102 -1.461276 6 Li s + 47 0.950034 3 H px 154 0.946716 8 H px + 49 0.941182 3 H pz 156 0.938137 8 H pz + 44 -0.822728 3 H px 151 -0.823444 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781164D+00 - MO Center= 1.5D+00, 2.7D-01, -2.3D+00, r^2= 2.1D-01 + Vector 1 Occ=1.000000D+00 E=-1.780666D+00 + MO Center= -2.2D+00, 2.5D-01, 1.4D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586182 5 Li s 61 0.436599 5 Li s + 118 0.579564 7 Li s 119 0.431658 7 Li s + 60 0.092562 5 Li s 123 0.074795 7 Li s + 61 0.068590 5 Li s 144 -0.033470 7 Li dyy + 146 -0.033599 7 Li dzz 141 -0.033255 7 Li dxx + 73 0.031176 5 Li s 14 -0.028970 1 Li s - Vector 2 Occ=1.000000D+00 E=-1.781135D+00 - MO Center= -2.3D+00, 2.4D-01, 1.5D+00, r^2= 2.1D-01 + Vector 2 Occ=1.000000D+00 E=-1.780657D+00 + MO Center= 1.4D+00, 2.7D-01, -2.2D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586164 7 Li s 119 0.436652 7 Li s + 60 0.579561 5 Li s 61 0.431741 5 Li s + 118 -0.092463 7 Li s 65 0.074663 5 Li s + 119 -0.069231 7 Li s 131 0.037897 7 Li s + 86 -0.033371 5 Li dyy 83 -0.033177 5 Li dxx + 88 -0.032977 5 Li dzz 73 -0.026039 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.760558D+00 - MO Center= -9.3D-01, -1.4D+00, -9.3D-01, r^2= 6.9D-01 + Vector 3 Occ=1.000000D+00 E=-1.760476D+00 + MO Center= 7.7D-01, -1.6D+00, 7.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.566986 1 Li s 2 0.418726 1 Li s - 89 0.152569 6 Li s + 89 0.550674 6 Li s 90 0.408164 6 Li s + 1 0.203223 1 Li s 2 0.151338 1 Li s + 94 0.077507 6 Li s 112 -0.038130 6 Li dxx + 117 -0.038166 6 Li dzz 115 -0.033720 6 Li dyy + 6 0.032489 1 Li s 14 -0.028629 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760083D+00 - MO Center= 8.8D-01, -1.6D+00, 8.6D-01, r^2= 6.9D-01 + Vector 4 Occ=1.000000D+00 E=-1.760111D+00 + MO Center= -8.2D-01, -1.5D+00, -8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.566946 6 Li s 90 0.419803 6 Li s - 1 -0.153101 1 Li s + 1 0.551019 1 Li s 2 0.406007 1 Li s + 89 -0.203625 6 Li s 90 -0.150198 6 Li s + 6 0.090246 1 Li s 10 0.049506 1 Li s + 24 -0.045471 1 Li dxx 29 -0.045461 1 Li dzz + 27 -0.041615 1 Li dyy 98 -0.030889 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.811979D-01 - MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.803355D-01 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248342 3 H s 148 0.242497 8 H s - 42 0.196739 3 H s 149 0.193438 8 H s - 40 0.181882 3 H s 147 0.181134 8 H s + 41 0.248587 3 H s 148 0.242773 8 H s + 42 0.197523 3 H s 149 0.194994 8 H s + 40 0.180972 3 H s 147 0.180215 8 H s + 14 -0.119830 1 Li s 131 0.093226 7 Li s + 73 0.092250 5 Li s 102 -0.061177 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.921717D-01 - MO Center= 1.2D-01, -1.1D+00, 1.5D-01, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.929070D-01 + MO Center= 1.1D-01, -1.1D+00, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.293799 2 H s 52 0.288824 4 H s - 6 0.191753 1 Li s 94 0.179777 6 Li s - 31 0.170420 2 H s 51 0.167388 4 H s + 32 0.295200 2 H s 52 0.290194 4 H s + 6 0.191328 1 Li s 94 0.178155 6 Li s + 31 0.170668 2 H s 51 0.167631 4 H s + 98 0.135748 6 Li s 33 -0.125971 2 H s + 53 -0.125260 4 H s 30 0.117330 2 H s - Vector 7 Occ=1.000000D+00 E=-2.621891D-01 + Vector 7 Occ=1.000000D+00 E=-2.623009D-01 MO Center= 1.8D-01, -1.1D+00, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.324106 4 H s 32 0.319100 2 H s - 51 -0.191681 4 H s 31 0.189240 2 H s + 52 -0.326541 4 H s 32 0.321491 2 H s + 51 -0.191887 4 H s 31 0.189438 2 H s + 65 -0.139457 5 Li s 123 0.138348 7 Li s + 50 -0.127991 4 H s 30 0.126300 2 H s + 61 0.060293 5 Li s 119 -0.060294 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.583686D-01 - MO Center= -9.4D-01, 7.9D-01, -4.2D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.581295D-01 + MO Center= -9.6D-01, 7.9D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.440539 7 Li s 123 0.414425 7 Li s - 69 0.386673 5 Li s 14 0.371534 1 Li s - 65 0.373235 5 Li s 102 -0.332839 6 Li s - 98 -0.222675 6 Li s 10 0.182356 1 Li s - 124 -0.170593 7 Li px 68 -0.153935 5 Li pz + 127 0.448412 7 Li s 123 0.414937 7 Li s + 69 0.387771 5 Li s 14 0.373979 1 Li s + 65 0.368796 5 Li s 102 -0.338961 6 Li s + 98 -0.222654 6 Li s 10 0.184429 1 Li s + 124 -0.170556 7 Li px 68 -0.151867 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.559307D-01 - MO Center= -2.6D-01, 9.6D-01, -7.5D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.557476D-01 + MO Center= -2.1D-01, 9.6D-01, -7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.503089 5 Li s 127 -0.463716 7 Li s - 65 0.413969 5 Li s 123 -0.372684 7 Li s - 73 0.309406 5 Li s 131 -0.310696 7 Li s - 53 -0.180579 4 H s 68 -0.178453 5 Li pz - 33 0.166277 2 H s 124 0.160408 7 Li px + 69 0.511451 5 Li s 127 -0.466168 7 Li s + 65 0.414513 5 Li s 123 -0.368451 7 Li s + 73 0.313830 5 Li s 131 -0.314619 7 Li s + 53 -0.185318 4 H s 68 -0.178444 5 Li pz + 33 0.169109 2 H s 124 0.158388 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.428624D-01 - MO Center= 1.3D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.433983D-01 + MO Center= 1.4D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.791392 6 Li s 102 0.449386 6 Li s - 6 -0.270862 1 Li s 14 -0.247327 1 Li s - 94 0.238044 6 Li s 33 -0.229297 2 H s - 53 -0.226601 4 H s 10 -0.184568 1 Li s - 43 -0.176502 3 H s 150 0.150807 8 H s + 98 0.815003 6 Li s 102 0.442266 6 Li s + 6 -0.259357 1 Li s 33 -0.243596 2 H s + 94 0.244719 6 Li s 53 -0.240858 4 H s + 14 -0.225705 1 Li s 43 -0.174457 3 H s + 10 -0.171164 1 Li s 150 0.148011 8 H s - Vector 11 Occ=0.000000D+00 E=-1.351069D-01 - MO Center= -4.7D-01, -2.5D+00, -4.7D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.354156D-01 + MO Center= -5.4D-01, -2.5D+00, -5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.758174 1 Li s 98 0.499648 6 Li s - 10 0.410599 1 Li s 33 -0.359654 2 H s - 53 -0.356800 4 H s 6 0.264231 1 Li s - 73 -0.261153 5 Li s 131 -0.256824 7 Li s - 12 -0.188849 1 Li py + 14 0.771679 1 Li s 98 0.467373 6 Li s + 10 0.419076 1 Li s 33 -0.348207 2 H s + 53 -0.345560 4 H s 6 0.274048 1 Li s + 73 -0.260097 5 Li s 131 -0.255623 7 Li s + 12 -0.188908 1 Li py 102 -0.162661 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.093447D-01 - MO Center= -1.5D-01, -6.9D-01, -1.2D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.092432D-01 + MO Center= -1.4D-01, -7.1D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.008579 1 Li s 102 -0.610407 6 Li s - 98 -0.365329 6 Li s 100 -0.364479 6 Li py - 130 0.265710 7 Li pz 70 0.258669 5 Li px - 99 -0.208951 6 Li px 101 -0.205442 6 Li pz - 129 -0.167313 7 Li py 73 -0.165608 5 Li s + 14 0.982131 1 Li s 102 -0.587601 6 Li s + 100 -0.376170 6 Li py 98 -0.358343 6 Li s + 130 0.265924 7 Li pz 70 0.258386 5 Li px + 99 -0.214279 6 Li px 101 -0.210027 6 Li pz + 73 -0.165599 5 Li s 129 -0.165201 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.073081D-01 - MO Center= -1.6D-01, -6.6D-02, -1.1D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.072807D-01 + MO Center= -1.5D-01, -7.1D-02, -8.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.954756 5 Li s 131 -0.940221 7 Li s - 33 0.573570 2 H s 53 -0.556650 4 H s - 127 -0.457650 7 Li s 69 0.449756 5 Li s - 128 -0.438988 7 Li px 72 0.423930 5 Li pz - 17 0.253087 1 Li pz 15 -0.249921 1 Li px + 73 0.948793 5 Li s 131 -0.932793 7 Li s + 33 0.594479 2 H s 53 -0.574066 4 H s + 127 -0.466165 7 Li s 69 0.457489 5 Li s + 128 -0.442654 7 Li px 72 0.426373 5 Li pz + 17 0.248494 1 Li pz 15 -0.244460 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.035793D-01 - MO Center= 5.0D-01, -1.7D-02, 4.5D-01, r^2= 2.0D+01 + Vector 14 Occ=0.000000D+00 E=-1.039258D-01 + MO Center= 4.9D-01, 9.6D-03, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.787747 6 Li s 14 -1.133023 1 Li s - 43 -1.113855 3 H s 150 1.033079 8 H s - 10 0.574191 1 Li s 100 0.572576 6 Li py - 53 -0.465963 4 H s 33 -0.444028 2 H s - 104 0.325709 6 Li py 98 -0.290112 6 Li s + 102 1.785505 6 Li s 14 -1.115395 1 Li s + 43 -1.115945 3 H s 150 1.036821 8 H s + 10 0.593489 1 Li s 100 0.569992 6 Li py + 53 -0.480552 4 H s 33 -0.454169 2 H s + 104 0.319641 6 Li py 98 -0.283719 6 Li s - Vector 15 Occ=0.000000D+00 E=-9.774074D-02 + Vector 15 Occ=0.000000D+00 E=-9.779767D-02 MO Center= 1.9D-01, -1.1D+00, 1.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.587146 2 H s 53 -0.589048 4 H s - 131 -0.479635 7 Li s 129 0.466488 7 Li py - 73 0.463371 5 Li s 71 -0.455715 5 Li py - 101 -0.440765 6 Li pz 99 0.430763 6 Li px - 70 0.271006 5 Li px 130 -0.269444 7 Li pz + 33 0.587048 2 H s 53 -0.589294 4 H s + 131 -0.495590 7 Li s 73 0.478899 5 Li s + 129 0.469313 7 Li py 71 -0.457850 5 Li py + 101 -0.446984 6 Li pz 99 0.436384 6 Li px + 70 0.266213 5 Li px 130 -0.264446 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.107354D-02 - MO Center= -7.9D-02, 4.4D-01, -1.1D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.102479D-02 + MO Center= -7.0D-02, 4.6D-01, -1.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.742424 1 Li s 102 -1.092219 6 Li s - 10 -0.543391 1 Li s 150 -0.522514 8 H s - 71 -0.513833 5 Li py 129 -0.513553 7 Li py - 73 -0.453204 5 Li s 131 -0.449680 7 Li s - 127 0.312595 7 Li s 69 0.295782 5 Li s + 14 1.763856 1 Li s 102 -1.087882 6 Li s + 10 -0.555178 1 Li s 150 -0.528262 8 H s + 71 -0.523080 5 Li py 129 -0.522484 7 Li py + 73 -0.463960 5 Li s 131 -0.461515 7 Li s + 127 0.329208 7 Li s 69 0.311322 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.422573D-02 - MO Center= 1.8D-01, 2.1D+00, 2.0D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.417137D-02 + MO Center= 2.0D-01, 2.1D+00, 2.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.699762 1 Li s 131 -4.635776 7 Li s - 73 -4.561377 5 Li s 102 -1.526194 6 Li s - 10 1.191230 1 Li s 16 0.974224 1 Li py - 134 0.839794 7 Li pz 74 0.817459 5 Li px - 15 0.735306 1 Li px 17 0.737991 1 Li pz + 14 9.613593 1 Li s 131 -4.549465 7 Li s + 73 -4.469242 5 Li s 102 -1.620745 6 Li s + 10 1.187684 1 Li s 16 0.949496 1 Li py + 134 0.829348 7 Li pz 74 0.805894 5 Li px + 15 0.734598 1 Li px 17 0.737764 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.268063D-02 - MO Center= 3.8D-01, -9.4D-01, 3.4D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.255187D-02 + MO Center= 3.6D-01, -9.2D-01, 3.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.961415 4 H s 33 0.950953 2 H s - 101 -0.841313 6 Li pz 99 0.835948 6 Li px - 73 0.668444 5 Li s 131 -0.664757 7 Li s - 130 0.494105 7 Li pz 70 -0.475349 5 Li px - 13 -0.393452 1 Li pz 11 0.386146 1 Li px + 53 -0.963887 4 H s 33 0.954482 2 H s + 101 -0.853288 6 Li pz 99 0.848958 6 Li px + 73 0.747857 5 Li s 131 -0.733277 7 Li s + 130 0.499673 7 Li pz 70 -0.480477 5 Li px + 13 -0.397633 1 Li pz 11 0.390323 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.060077D-02 - MO Center= 4.6D-01, -2.7D-01, 4.6D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.053782D-02 + MO Center= 4.3D-01, -1.5D-01, 4.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.545210 6 Li s 14 -2.608951 1 Li s - 150 2.078738 8 H s 43 -1.649115 3 H s - 98 1.116154 6 Li s 127 -0.972722 7 Li s - 69 -0.960932 5 Li s 104 0.847619 6 Li py - 128 -0.829817 7 Li px 72 -0.811360 5 Li pz + 102 3.598023 6 Li s 14 -2.820315 1 Li s + 150 2.135498 8 H s 43 -1.702101 3 H s + 98 1.153485 6 Li s 127 -0.968636 7 Li s + 69 -0.956852 5 Li s 128 -0.833696 7 Li px + 72 -0.814429 5 Li pz 104 0.806205 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.503195D-02 - MO Center= 4.1D-01, -1.3D+00, 3.9D-01, r^2= 3.3D+01 + Vector 20 Occ=0.000000D+00 E=-6.494794D-02 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.261242 6 Li s 73 -3.250913 5 Li s - 131 -3.249858 7 Li s 14 -3.112830 1 Li s - 98 1.844002 6 Li s 43 -1.771683 3 H s - 53 -1.411121 4 H s 33 -1.403842 2 H s - 103 -1.366692 6 Li px 105 -1.347261 6 Li pz + 102 10.544470 6 Li s 73 -3.450913 5 Li s + 131 -3.452826 7 Li s 14 -2.994844 1 Li s + 98 1.859923 6 Li s 43 -1.755794 3 H s + 33 -1.453570 2 H s 53 -1.460556 4 H s + 103 -1.414281 6 Li px 105 -1.392435 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.195022D-02 - MO Center= -7.7D-01, -2.2D+00, -7.4D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.164061D-02 + MO Center= -7.5D-01, -2.2D+00, -7.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.366305 6 Li s 14 -1.729914 1 Li s - 10 1.480885 1 Li s 98 -1.275516 6 Li s - 73 -1.176132 5 Li s 131 -1.148336 7 Li s - 100 -0.801137 6 Li py 15 -0.769135 1 Li px - 43 -0.765519 3 H s 33 0.753826 2 H s + 102 3.633161 6 Li s 14 -2.494800 1 Li s + 10 1.480881 1 Li s 98 -1.361541 6 Li s + 73 -0.943757 5 Li s 131 -0.897790 7 Li s + 15 -0.867399 1 Li px 100 -0.847305 6 Li py + 17 -0.836866 1 Li pz 33 0.817887 2 H s - Vector 22 Occ=0.000000D+00 E=-6.105363D-02 - MO Center= 5.2D-01, 3.9D-02, 5.4D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.088257D-02 + MO Center= 5.1D-01, 1.8D-02, 5.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.634080 5 Li s 131 -2.637191 7 Li s - 103 -1.345796 6 Li px 105 1.321756 6 Li pz - 76 1.079471 5 Li pz 132 -1.083306 7 Li px - 99 -1.053948 6 Li px 101 1.051705 6 Li pz - 17 -0.950585 1 Li pz 15 0.894058 1 Li px + 73 2.881235 5 Li s 131 -2.888607 7 Li s + 103 -1.326902 6 Li px 105 1.299467 6 Li pz + 76 1.102416 5 Li pz 132 -1.105837 7 Li px + 99 -1.068402 6 Li px 101 1.069150 6 Li pz + 13 -0.878376 1 Li pz 17 -0.859946 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.556604D-02 - MO Center= 1.9D+00, -3.7D-01, 1.9D+00, r^2= 3.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.549220D-02 + MO Center= 1.9D+00, -3.6D-01, 1.9D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.099065 1 Li s 102 -7.428248 6 Li s - 73 -3.993266 5 Li s 131 -3.984503 7 Li s - 10 3.423897 1 Li s 15 2.041947 1 Li px - 17 1.981559 1 Li pz 150 -1.979261 8 H s - 103 1.887439 6 Li px 105 1.888734 6 Li pz + 14 14.946570 1 Li s 102 -6.225230 6 Li s + 73 -4.045796 5 Li s 131 -4.027305 7 Li s + 10 3.500454 1 Li s 150 -1.985459 8 H s + 15 1.910456 1 Li px 17 1.855275 1 Li pz + 43 1.702711 3 H s 103 1.670905 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.240384D-02 - MO Center= -1.3D+00, 1.6D+00, -8.8D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.182528D-02 + MO Center= -1.2D+00, 1.5D+00, -8.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.931292 7 Li px 76 0.849911 5 Li pz - 17 -0.793730 1 Li pz 15 0.725438 1 Li px - 103 -0.710006 6 Li px 128 -0.701109 7 Li px - 72 0.677133 5 Li pz 105 0.632338 6 Li pz - 13 -0.619160 1 Li pz 11 0.587527 1 Li px + 17 -0.895878 1 Li pz 15 0.847159 1 Li px + 132 -0.766706 7 Li px 128 -0.712610 7 Li px + 76 0.699429 5 Li pz 72 0.687540 5 Li pz + 13 -0.637238 1 Li pz 11 0.613658 1 Li px + 103 -0.589546 6 Li px 105 0.539503 6 Li pz - Vector 25 Occ=0.000000D+00 E=-5.175357D-02 - MO Center= -8.9D-01, 9.2D-01, -1.3D+00, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.117132D-02 + MO Center= -9.1D-01, 9.0D-01, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.871891 6 Li s 131 -3.259535 7 Li s - 73 -3.226427 5 Li s 98 1.854112 6 Li s - 43 -1.319908 3 H s 14 1.161180 1 Li s - 134 1.078894 7 Li pz 74 1.070788 5 Li px - 150 1.011921 8 H s 76 -0.957527 5 Li pz + 102 4.396811 6 Li s 131 -3.099714 7 Li s + 73 -3.042394 5 Li s 14 2.321809 1 Li s + 98 1.733982 6 Li s 43 -1.197198 3 H s + 134 1.062400 7 Li pz 74 1.051176 5 Li px + 16 0.934875 1 Li py 76 -0.902774 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.780102D-02 - MO Center= 8.5D-01, -2.8D+00, 8.5D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.712464D-02 + MO Center= 9.4D-01, -2.8D+00, 9.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.127638 1 Li s 73 -3.397074 5 Li s - 131 -3.352785 7 Li s 102 2.859942 6 Li s - 98 1.834763 6 Li s 33 -1.513595 2 H s - 16 1.499664 1 Li py 53 -1.506783 4 H s - 104 1.336325 6 Li py 103 -1.233175 6 Li px + 14 3.416337 1 Li s 73 -3.202062 5 Li s + 102 3.163067 6 Li s 131 -3.164872 7 Li s + 98 2.143369 6 Li s 33 -1.645070 2 H s + 53 -1.638562 4 H s 16 1.431577 1 Li py + 104 1.286527 6 Li py 103 -1.260507 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.635962D-02 - MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.573143D-02 + MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.551200 5 Li s 131 -5.566040 7 Li s - 17 2.234915 1 Li pz 15 -2.216674 1 Li px - 132 -1.032657 7 Li px 76 1.019624 5 Li pz - 69 0.859543 5 Li s 127 -0.858087 7 Li s - 33 0.530050 2 H s 53 -0.519447 4 H s + 73 5.390126 5 Li s 131 -5.411059 7 Li s + 17 2.166699 1 Li pz 15 -2.153256 1 Li px + 132 -1.017017 7 Li px 76 1.003026 5 Li pz + 69 0.916110 5 Li s 127 -0.914723 7 Li s + 33 0.566873 2 H s 53 -0.555972 4 H s - Vector 28 Occ=0.000000D+00 E=-4.293586D-02 - MO Center= -1.5D+00, -2.7D-01, -1.5D+00, r^2= 5.8D+01 + Vector 28 Occ=0.000000D+00 E=-4.216534D-02 + MO Center= -1.5D+00, -2.5D-01, -1.5D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.557375 6 Li s 73 -6.899871 5 Li s - 131 -6.706654 7 Li s 10 -2.559641 1 Li s - 16 2.205525 1 Li py 104 2.069384 6 Li py - 98 1.940934 6 Li s 103 -1.868850 6 Li px - 105 -1.829224 6 Li pz 14 -1.418071 1 Li s + 102 15.384700 6 Li s 73 -7.151019 5 Li s + 131 -6.963649 7 Li s 10 -2.615867 1 Li s + 16 2.199326 1 Li py 98 2.155661 6 Li s + 104 2.057840 6 Li py 103 -1.799718 6 Li px + 105 -1.760742 6 Li pz 76 -1.290326 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.031086D-02 - MO Center= 5.3D-01, -1.6D+00, 5.4D-01, r^2= 7.3D+01 + Vector 29 Occ=0.000000D+00 E=-3.948000D-02 + MO Center= 4.9D-01, -1.5D+00, 4.7D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.814023 5 Li s 131 -2.548621 7 Li s - 76 1.146692 5 Li pz 132 -1.069689 7 Li px - 133 -0.962835 7 Li py 74 -0.954608 5 Li px - 134 0.927071 7 Li pz 75 0.891089 5 Li py - 103 -0.883728 6 Li px 105 0.876225 6 Li pz + 73 1.539048 5 Li s 131 -1.367977 7 Li s + 133 -1.150610 7 Li py 75 1.094589 5 Li py + 76 0.977800 5 Li pz 132 -0.928010 7 Li px + 17 -0.881222 1 Li pz 127 0.829777 7 Li s + 69 -0.809016 5 Li s 15 0.793175 1 Li px - Vector 30 Occ=0.000000D+00 E=-3.981237D-02 - MO Center= -1.7D+00, -1.4D+00, -1.8D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.883367D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.646514 6 Li s 73 -7.127150 5 Li s - 131 -6.920601 7 Li s 14 6.628985 1 Li s - 16 2.447088 1 Li py 98 1.923287 6 Li s - 76 -1.779123 5 Li pz 132 -1.779038 7 Li px - 15 1.458118 1 Li px 17 1.338415 1 Li pz + 102 6.944418 6 Li s 73 -6.815845 5 Li s + 14 6.636298 1 Li s 131 -6.565982 7 Li s + 16 2.389786 1 Li py 98 1.962898 6 Li s + 76 -1.678540 5 Li pz 132 -1.659422 7 Li px + 15 1.444942 1 Li px 17 1.338478 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.577682D-02 - MO Center= 2.7D-01, -3.5D-01, 5.9D-01, r^2= 8.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.474068D-02 + MO Center= -9.2D-01, -7.1D-01, 1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.970368 1 Li s 131 -21.704312 7 Li s - 73 -17.570048 5 Li s 102 13.944548 6 Li s - 133 3.719082 7 Li py 132 -3.265157 7 Li px - 134 3.242644 7 Li pz 75 3.082284 5 Li py - 76 -2.865713 5 Li pz 104 2.836402 6 Li py + 131 30.736888 7 Li s 14 -19.018630 1 Li s + 102 -9.981035 6 Li s 17 -5.333198 1 Li pz + 133 -5.128696 7 Li py 134 -4.678969 7 Li pz + 132 3.904032 7 Li px 127 3.370967 7 Li s + 15 3.009958 1 Li px 103 2.960099 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.545054D-02 - MO Center= 4.2D-02, -1.2D+00, -3.7D-01, r^2= 6.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.469660D-02 + MO Center= 1.2D+00, -7.5D-01, -1.0D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.393259 5 Li s 131 -23.324102 7 Li s - 15 -6.579112 1 Li px 17 6.383010 1 Li pz - 75 -4.426801 5 Li py 69 4.006185 5 Li s - 127 -3.969861 7 Li s 74 -3.910611 5 Li px - 133 3.854653 7 Li py 134 3.494957 7 Li pz + 73 30.818643 5 Li s 14 -18.277162 1 Li s + 102 -8.625907 6 Li s 15 -5.534848 1 Li px + 75 -5.192496 5 Li py 74 -4.619884 5 Li px + 131 -4.344669 7 Li s 76 3.896477 5 Li pz + 69 3.522462 5 Li s 17 3.405866 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.707224D-02 - MO Center= -3.9D-01, -8.8D-01, -4.0D-01, r^2= 9.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.594024D-02 + MO Center= -3.2D-01, -9.1D-01, -3.3D-01, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.250436 1 Li s 102 -27.223570 6 Li s - 16 5.434268 1 Li py 131 -4.981549 7 Li s - 73 -4.649188 5 Li s 104 -4.347558 6 Li py - 103 3.373917 6 Li px 105 3.345472 6 Li pz - 134 3.324241 7 Li pz 74 3.293483 5 Li px + 14 38.013481 1 Li s 102 -28.966230 6 Li s + 16 5.371363 1 Li py 131 -4.521174 7 Li s + 104 -4.435921 6 Li py 73 -4.140522 5 Li s + 103 3.660290 6 Li px 105 3.623421 6 Li pz + 134 3.280798 7 Li pz 74 3.236231 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.620288D-02 - MO Center= 6.3D-01, -8.9D-01, 5.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.500904D-02 + MO Center= 6.8D-01, -9.9D-01, 6.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.582645 6 Li px 105 -4.389277 6 Li pz - 74 -3.006949 5 Li px 134 2.980945 7 Li pz - 17 1.840326 1 Li pz 15 -1.604588 1 Li px - 131 1.289838 7 Li s 69 1.239153 5 Li s - 133 -1.224684 7 Li py 75 1.197696 5 Li py + 103 4.536198 6 Li px 105 -4.323820 6 Li pz + 74 -2.912948 5 Li px 134 2.876700 7 Li pz + 131 1.771080 7 Li s 73 -1.570984 5 Li s + 17 1.490238 1 Li pz 133 -1.348011 7 Li py + 75 1.320699 5 Li py 15 -1.243070 1 Li px - Vector 35 Occ=0.000000D+00 E=-2.569801D-02 + Vector 35 Occ=0.000000D+00 E=-2.447936D-02 MO Center= 1.1D+00, -1.9D+00, 1.1D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.861733 1 Li s 102 -44.338213 6 Li s - 15 8.219367 1 Li px 17 8.154286 1 Li pz - 103 8.158053 6 Li px 105 8.169636 6 Li pz - 10 -3.004928 1 Li s 131 -2.854554 7 Li s - 73 -2.646461 5 Li s 127 1.829600 7 Li s + 14 48.869569 1 Li s 102 -43.537526 6 Li s + 15 8.106324 1 Li px 17 8.076933 1 Li pz + 103 8.050356 6 Li px 105 8.070519 6 Li pz + 131 -2.788149 7 Li s 10 -2.749264 1 Li s + 73 -2.521465 5 Li s 127 1.860602 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.256573D-02 - MO Center= -1.2D+00, 1.9D-01, -1.2D+00, r^2= 8.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.135577D-02 + MO Center= -1.1D+00, -9.1D-02, -1.1D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.177869 5 Li s 131 -7.120991 7 Li s - 132 -4.455284 7 Li px 76 4.432486 5 Li pz - 15 3.151847 1 Li px 17 -3.126872 1 Li pz - 105 2.816699 6 Li pz 103 -2.693919 6 Li px - 13 1.777486 1 Li pz 11 -1.756366 1 Li px + 15 4.385676 1 Li px 17 -4.298541 1 Li pz + 132 -4.118942 7 Li px 76 4.068583 5 Li pz + 131 -3.588750 7 Li s 73 3.502769 5 Li s + 105 2.879371 6 Li pz 103 -2.703782 6 Li px + 13 1.914765 1 Li pz 11 -1.883996 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.026621D-02 - MO Center= -7.9D-01, 1.9D+00, 6.6D-02, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.905075D-02 + MO Center= -2.1D+00, 6.8D-01, 7.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.676460 5 Li s 131 -20.802968 7 Li s - 15 -8.111436 1 Li px 17 6.839423 1 Li pz - 14 -5.966400 1 Li s 74 -4.692190 5 Li px - 75 -4.643907 5 Li py 127 4.648757 7 Li s - 133 4.290215 7 Li py 134 3.999377 7 Li pz + 14 39.909268 1 Li s 73 -27.537952 5 Li s + 15 8.045711 1 Li px 102 -7.210748 6 Li s + 131 -5.072976 7 Li s 16 4.634831 1 Li py + 127 -4.560058 7 Li s 98 -4.524606 6 Li s + 74 4.450537 5 Li px 10 3.858688 1 Li s - Vector 38 Occ=0.000000D+00 E=-1.992651D-02 - MO Center= -3.7D-01, 2.7D-01, -1.2D+00, r^2= 7.4D+01 + Vector 38 Occ=0.000000D+00 E=-1.895263D-02 + MO Center= 9.1D-01, 1.9D+00, -1.9D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.817741 1 Li s 131 -21.298907 7 Li s - 73 -14.988233 5 Li s 102 -6.390406 6 Li s - 17 6.160008 1 Li pz 16 5.056089 1 Li py - 98 -5.044270 6 Li s 15 4.197655 1 Li px - 10 4.143726 1 Li s 69 -3.594836 5 Li s + 131 30.358812 7 Li s 14 -20.107336 1 Li s + 73 -13.832491 5 Li s 17 -8.842280 1 Li pz + 134 -5.297180 7 Li pz 69 4.978428 5 Li s + 133 -4.608407 7 Li py 15 3.767397 1 Li px + 132 3.726130 7 Li px 53 -3.667632 4 H s - Vector 39 Occ=0.000000D+00 E=-1.852055D-02 - MO Center= 2.0D-02, -1.2D+00, 7.0D-02, r^2= 6.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.742660D-02 + MO Center= 3.7D-02, -1.4D+00, 1.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.479288 6 Li s 131 -8.442556 7 Li s - 73 -8.379716 5 Li s 98 -5.835095 6 Li s - 16 3.811557 1 Li py 10 -3.557437 1 Li s - 103 -3.323561 6 Li px 105 -3.245170 6 Li pz - 127 3.159923 7 Li s 69 3.138585 5 Li s + 102 17.465062 6 Li s 131 -8.902620 7 Li s + 73 -8.634905 5 Li s 98 -5.950067 6 Li s + 16 3.957931 1 Li py 10 -3.392501 1 Li s + 103 -3.369457 6 Li px 105 -3.270943 6 Li pz + 127 3.169537 7 Li s 69 3.122793 5 Li s - Vector 40 Occ=0.000000D+00 E=-1.358732D-02 - MO Center= -1.4D-01, -7.7D-01, -1.2D-01, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.283684D-02 + MO Center= -1.8D-01, -6.2D-01, -1.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -35.928626 6 Li s 14 35.103798 1 Li s - 10 9.402551 1 Li s 98 -5.717205 6 Li s - 103 5.369771 6 Li px 105 5.313769 6 Li pz - 15 3.792320 1 Li px 17 3.789704 1 Li pz - 11 3.030190 1 Li px 13 3.024056 1 Li pz + 102 -37.377183 6 Li s 14 34.684791 1 Li s + 10 9.556260 1 Li s 98 -5.833122 6 Li s + 103 5.586269 6 Li px 105 5.521618 6 Li pz + 15 3.843750 1 Li px 17 3.829020 1 Li pz + 11 3.086455 1 Li px 13 3.080395 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.110908D-03 - MO Center= -2.3D-01, -6.5D-01, -1.9D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-6.701821D-03 + MO Center= -2.6D-01, -7.1D-01, -2.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.136382 1 Li s 102 -29.545586 6 Li s - 98 -7.079809 6 Li s 15 4.927054 1 Li px - 17 4.893919 1 Li pz 103 4.411000 6 Li px - 105 4.335035 6 Li pz 10 3.596338 1 Li s - 131 -2.896642 7 Li s 73 -2.798842 5 Li s + 14 34.000725 1 Li s 102 -27.436679 6 Li s + 98 -6.817271 6 Li s 15 4.683600 1 Li px + 17 4.651344 1 Li pz 103 4.103015 6 Li px + 105 4.032302 6 Li pz 10 3.044111 1 Li s + 131 -2.877312 7 Li s 73 -2.772642 5 Li s - Vector 42 Occ=0.000000D+00 E=-2.224375D-03 - MO Center= -4.5D-01, 1.5D+00, -4.3D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.706597D-03 + MO Center= -4.6D-01, 1.5D+00, -4.4D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.090940 1 Li s 131 -12.297539 7 Li s - 73 -12.195101 5 Li s 102 10.114308 6 Li s - 10 4.696569 1 Li s 98 3.440881 6 Li s - 69 -2.826269 5 Li s 127 -2.803842 7 Li s - 43 2.763047 3 H s 16 2.580874 1 Li py + 14 14.125482 1 Li s 131 -12.134486 7 Li s + 73 -12.002463 5 Li s 102 9.682869 6 Li s + 10 4.898896 1 Li s 98 3.424801 6 Li s + 69 -2.784392 5 Li s 127 -2.761413 7 Li s + 43 2.685220 3 H s 16 2.585759 1 Li py - Vector 43 Occ=0.000000D+00 E= 2.901892D-03 - MO Center= -6.1D-01, -1.3D+00, -6.1D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.349820D-03 + MO Center= -6.1D-01, -1.4D+00, -6.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.748007 5 Li s 131 -9.332960 7 Li s - 15 -3.809476 1 Li px 17 3.782513 1 Li pz - 74 -1.198513 5 Li px 75 -1.148431 5 Li py - 134 1.140012 7 Li pz 133 1.067278 7 Li py - 76 1.017025 5 Li pz 99 -1.001119 6 Li px + 73 9.784343 5 Li s 131 -9.363886 7 Li s + 15 -3.822483 1 Li px 17 3.797262 1 Li pz + 74 -1.212712 5 Li px 75 -1.157248 5 Li py + 134 1.151830 7 Li pz 133 1.075036 7 Li py + 76 1.013211 5 Li pz 99 -1.001016 6 Li px - Vector 44 Occ=0.000000D+00 E= 6.994728D-03 - MO Center= -6.9D-01, 4.0D-01, -7.3D-01, r^2= 4.7D+01 + Vector 44 Occ=0.000000D+00 E= 7.676586D-03 + MO Center= -6.8D-01, 5.0D-01, -7.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.763143 1 Li s 73 -13.415630 5 Li s - 131 -13.301697 7 Li s 15 3.009479 1 Li px - 17 3.014715 1 Li pz 10 -2.929192 1 Li s - 76 -2.571621 5 Li pz 132 -2.499333 7 Li px - 75 2.449802 5 Li py 133 2.418147 7 Li py + 14 27.744627 1 Li s 73 -13.650625 5 Li s + 131 -13.517105 7 Li s 15 3.137674 1 Li px + 17 3.135355 1 Li pz 10 -2.724235 1 Li s + 76 -2.585857 5 Li pz 132 -2.511449 7 Li px + 75 2.496936 5 Li py 133 2.462388 7 Li py - Vector 45 Occ=0.000000D+00 E= 1.052731D-02 - MO Center= -5.0D-01, -8.5D-02, -4.8D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.086235D-02 + MO Center= -4.8D-01, -1.3D-01, -4.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.569844 1 Li s 102 -15.169250 6 Li s - 10 10.084038 1 Li s 127 -7.099590 7 Li s - 69 -7.010078 5 Li s 98 -4.345172 6 Li s - 73 -4.115747 5 Li s 131 -3.799371 7 Li s - 15 3.367609 1 Li px 17 3.282485 1 Li pz + 14 24.809763 1 Li s 102 -14.486855 6 Li s + 10 10.193782 1 Li s 127 -7.146757 7 Li s + 69 -7.060392 5 Li s 98 -4.538930 6 Li s + 73 -4.048756 5 Li s 131 -3.766312 7 Li s + 15 3.273415 1 Li px 17 3.195922 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.167362D-02 - MO Center= -2.8D-01, -9.0D-01, -3.0D-01, r^2= 3.7D+01 + Vector 46 Occ=0.000000D+00 E= 1.198508D-02 + MO Center= -2.8D-01, -9.4D-01, -2.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.423672 5 Li s 131 -16.424150 7 Li s - 33 -6.101483 2 H s 53 6.064238 4 H s - 15 -3.910601 1 Li px 17 3.882290 1 Li pz - 75 -2.943131 5 Li py 133 2.934700 7 Li py - 134 2.028072 7 Li pz 74 -1.999557 5 Li px + 73 16.606368 5 Li s 131 -16.592931 7 Li s + 33 -6.352701 2 H s 53 6.311025 4 H s + 15 -3.896889 1 Li px 17 3.854814 1 Li pz + 75 -2.951999 5 Li py 133 2.945048 7 Li py + 134 2.063946 7 Li pz 74 -2.038980 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.604298D-02 - MO Center= -6.1D-01, 5.8D-01, -5.5D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.653518D-02 + MO Center= -5.9D-01, 5.7D-01, -5.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.365608 5 Li s 131 -17.007755 7 Li s - 127 3.367235 7 Li s 69 -3.271777 5 Li s - 134 3.166739 7 Li pz 74 -3.090492 5 Li px - 76 3.018597 5 Li pz 33 -2.862553 2 H s - 132 -2.874460 7 Li px 15 -2.717970 1 Li px + 73 17.194253 5 Li s 131 -16.648304 7 Li s + 127 3.349222 7 Li s 69 -3.238990 5 Li s + 134 3.129318 7 Li pz 74 -3.060166 5 Li px + 76 3.019938 5 Li pz 33 -2.846303 2 H s + 132 -2.834141 7 Li px 15 -2.607688 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.749372D-02 - MO Center= 3.7D-01, -1.4D+00, 2.8D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.764982D-02 + MO Center= 4.1D-01, -1.5D+00, 3.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.540190 6 Li s 131 -11.058161 7 Li s - 73 -10.223986 5 Li s 98 -8.927456 6 Li s - 53 3.236927 4 H s 33 3.063558 2 H s - 103 -3.061837 6 Li px 105 -2.901450 6 Li pz - 132 -2.584463 7 Li px 104 2.519095 6 Li py + 102 23.697771 6 Li s 131 -11.727219 7 Li s + 73 -10.661886 5 Li s 98 -9.046013 6 Li s + 53 3.333889 4 H s 103 -3.223946 6 Li px + 33 3.124480 2 H s 105 -3.035111 6 Li pz + 132 -2.702523 7 Li px 104 2.609645 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.334625D-02 - MO Center= -7.9D-01, -1.4D+00, -7.7D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.372755D-02 + MO Center= -8.3D-01, -1.4D+00, -8.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.328168 1 Li s 73 -13.197560 5 Li s - 131 -13.167206 7 Li s 102 12.872242 6 Li s - 98 -11.429063 6 Li s 10 5.564832 1 Li s - 33 3.537449 2 H s 53 3.423509 4 H s - 16 2.863160 1 Li py 11 2.714444 1 Li px + 14 13.722913 1 Li s 102 13.081477 6 Li s + 73 -13.011342 5 Li s 131 -13.013797 7 Li s + 98 -11.282496 6 Li s 10 5.534938 1 Li s + 33 3.422097 2 H s 53 3.296129 4 H s + 16 2.769539 1 Li py 11 2.704169 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.686757D-02 - MO Center= -1.6D-01, -9.1D-01, -1.9D-01, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.721438D-02 + MO Center= -1.7D-01, -8.8D-01, -2.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.808766 7 Li s 73 21.429843 5 Li s - 17 5.226033 1 Li pz 15 -4.886842 1 Li px - 33 4.683693 2 H s 53 -4.514218 4 H s - 75 -3.495926 5 Li py 133 3.485821 7 Li py - 69 -2.977369 5 Li s 134 2.972710 7 Li pz + 131 -22.497695 7 Li s 73 22.093760 5 Li s + 17 5.346123 1 Li pz 15 -4.996818 1 Li px + 33 4.634681 2 H s 53 -4.455935 4 H s + 75 -3.608015 5 Li py 133 3.599131 7 Li py + 134 3.067458 7 Li pz 69 -2.996593 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.113833D-02 - MO Center= -2.3D-01, -1.0D+00, -3.0D-01, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.126856D-02 + MO Center= -2.2D-01, -9.9D-01, -2.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.339821 1 Li s 102 -20.076792 6 Li s - 73 -10.124550 5 Li s 131 -9.097877 7 Li s - 15 4.795874 1 Li px 17 4.753408 1 Li pz - 10 -4.436008 1 Li s 33 4.298011 2 H s - 53 4.303797 4 H s 103 3.598872 6 Li px + 14 40.004485 1 Li s 102 -18.593779 6 Li s + 73 -10.597375 5 Li s 131 -9.734300 7 Li s + 15 4.746057 1 Li px 17 4.630842 1 Li pz + 53 4.462100 4 H s 10 -4.426927 1 Li s + 33 4.338773 2 H s 103 3.310898 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.204399D-02 - MO Center= 2.0D-01, -4.2D-01, 1.5D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.273663D-02 + MO Center= 2.2D-01, -4.3D-01, 1.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.353577 7 Li s 14 -3.157529 1 Li s - 105 -2.789932 6 Li pz 73 -2.731277 5 Li s - 69 2.692567 5 Li s 103 2.260045 6 Li px - 127 -2.223314 7 Li s 101 1.917558 6 Li pz - 53 -1.875451 4 H s 99 -1.789979 6 Li px + 131 3.991015 7 Li s 73 -2.978605 5 Li s + 105 -2.720858 6 Li pz 69 2.594126 5 Li s + 103 2.433057 6 Li px 127 -2.291475 7 Li s + 101 1.945971 6 Li pz 99 -1.833326 6 Li px + 14 -1.778355 1 Li s 53 -1.693534 4 H s - Vector 53 Occ=0.000000D+00 E= 3.991084D-02 - MO Center= 1.1D-01, -4.3D-01, 1.1D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.027449D-02 + MO Center= 8.9D-02, -4.1D-01, 8.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.159163 6 Li s 69 6.116978 5 Li s - 127 6.140701 7 Li s 98 -5.105626 6 Li s - 14 -4.403278 1 Li s 53 -3.147682 4 H s - 33 -3.087081 2 H s 100 -2.837305 6 Li py - 72 2.628017 5 Li pz 128 2.640647 7 Li px + 102 6.726194 6 Li s 69 6.145082 5 Li s + 127 6.170210 7 Li s 14 -5.759570 1 Li s + 98 -5.033582 6 Li s 53 -3.341899 4 H s + 33 -3.276256 2 H s 100 -2.834827 6 Li py + 128 2.653266 7 Li px 72 2.639352 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.948393D-02 - MO Center= -8.5D-01, -1.2D+00, -8.3D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.972935D-02 + MO Center= -8.4D-01, -1.2D+00, -8.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.544923 1 Li s 10 -17.630636 1 Li s - 73 -9.780685 5 Li s 131 -9.803581 7 Li s - 98 6.959861 6 Li s 102 -6.034980 6 Li s - 127 5.281910 7 Li s 69 5.255470 5 Li s - 16 3.332560 1 Li py 33 -3.164277 2 H s + 14 27.004901 1 Li s 10 -17.580434 1 Li s + 73 -9.726025 5 Li s 131 -9.749732 7 Li s + 98 6.957373 6 Li s 102 -6.635832 6 Li s + 127 5.468573 7 Li s 69 5.440762 5 Li s + 33 -3.398259 2 H s 53 -3.364670 4 H s - Vector 55 Occ=0.000000D+00 E= 5.860004D-02 - MO Center= -3.2D-01, 8.4D-01, -3.1D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.735310D-02 + MO Center= -1.9D-01, 1.0D+00, -1.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -26.305362 6 Li s 14 25.829899 1 Li s - 150 4.408372 8 H s 15 4.360089 1 Li px - 43 -4.346407 3 H s 17 4.324118 1 Li pz - 103 4.179341 6 Li px 105 4.128341 6 Li pz - 69 -2.292752 5 Li s 127 -2.291545 7 Li s + 102 -28.915840 6 Li s 14 28.252688 1 Li s + 15 4.634839 1 Li px 43 -4.650225 3 H s + 150 4.644847 8 H s 17 4.599590 1 Li pz + 103 4.565171 6 Li px 105 4.508299 6 Li pz + 42 2.131213 3 H s 149 -2.049598 8 H s - Vector 56 Occ=0.000000D+00 E= 6.645228D-02 - MO Center= -7.7D-01, -1.3D+00, -7.5D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.648716D-02 + MO Center= -7.7D-01, -1.3D+00, -7.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.060768 7 Li s 69 3.928599 5 Li s - 13 2.984408 1 Li pz 11 -2.943774 1 Li px - 73 -2.452915 5 Li s 131 2.312706 7 Li s - 17 -2.221107 1 Li pz 15 2.110672 1 Li px - 130 1.684579 7 Li pz 70 -1.582141 5 Li px + 127 -3.972782 7 Li s 69 3.707115 5 Li s + 11 -2.939608 1 Li px 13 2.930382 1 Li pz + 17 -2.192953 1 Li pz 73 -2.195166 5 Li s + 15 2.077210 1 Li px 131 2.036756 7 Li s + 130 1.662343 7 Li pz 70 -1.521356 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.819630D-02 - MO Center= -4.5D-01, -9.3D-02, -5.0D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.804495D-02 + MO Center= -5.8D-01, -3.2D-01, -6.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.856655 6 Li s 14 19.263368 1 Li s - 69 4.312381 5 Li s 43 -3.927777 3 H s - 127 3.934538 7 Li s 98 -3.410941 6 Li s - 150 3.119256 8 H s 103 2.977698 6 Li px - 105 2.959815 6 Li pz 104 -2.213650 6 Li py + 102 -18.464618 6 Li s 14 16.873884 1 Li s + 69 4.479240 5 Li s 127 4.002495 7 Li s + 98 -3.950164 6 Li s 43 -3.581807 3 H s + 150 2.746700 8 H s 103 2.574057 6 Li px + 105 2.571938 6 Li pz 12 -2.187350 1 Li py - Vector 58 Occ=0.000000D+00 E= 7.287020D-02 - MO Center= -3.3D-01, -6.0D-01, -2.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.346628D-02 + MO Center= 1.1D-01, -9.3D-02, 2.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.084645 1 Li s 33 -8.216960 2 H s - 102 -8.130128 6 Li s 53 -6.886519 4 H s - 10 5.445636 1 Li s 98 3.433775 6 Li s - 131 -2.331441 7 Li s 12 1.796613 1 Li py - 11 1.710198 1 Li px 43 1.503329 3 H s + 131 -9.021347 7 Li s 73 8.777179 5 Li s + 33 -6.252588 2 H s 127 5.141755 7 Li s + 69 -4.822346 5 Li s 53 3.749356 4 H s + 17 2.054208 1 Li pz 134 1.939166 7 Li pz + 14 1.899909 1 Li s 74 -1.836997 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.317466D-02 - MO Center= 2.4D-01, -1.5D-01, 2.4D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.366654D-02 + MO Center= -2.4D-01, -6.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.927095 5 Li s 131 -8.559651 7 Li s - 53 5.939426 4 H s 127 4.907423 7 Li s - 69 -4.678989 5 Li s 33 -4.018664 2 H s - 15 -1.922960 1 Li px 134 1.870535 7 Li pz - 74 -1.835182 5 Li px 17 1.642376 1 Li pz + 14 11.600643 1 Li s 102 -9.698658 6 Li s + 53 -8.332614 4 H s 33 -6.713963 2 H s + 10 5.798407 1 Li s 98 3.060737 6 Li s + 73 -2.396445 5 Li s 12 1.797008 1 Li py + 13 1.769072 1 Li pz 11 1.661368 1 Li px - Vector 60 Occ=0.000000D+00 E= 8.882208D-02 - MO Center= 3.6D-01, -5.8D-01, 3.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.872682D-02 + MO Center= 3.7D-01, -5.7D-01, 3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.225338 1 Li s 98 -9.050477 6 Li s - 10 6.005926 1 Li s 131 -4.555132 7 Li s - 73 -4.465314 5 Li s 102 -4.374623 6 Li s - 53 4.329575 4 H s 33 4.262108 2 H s - 69 -2.815130 5 Li s 127 -2.791576 7 Li s + 14 14.050344 1 Li s 98 -9.117499 6 Li s + 10 5.868505 1 Li s 131 -4.596847 7 Li s + 53 4.530839 4 H s 73 -4.502302 5 Li s + 33 4.458597 2 H s 102 -4.114501 6 Li s + 69 -2.846170 5 Li s 127 -2.818701 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.242644D-01 - MO Center= -1.6D-01, -4.1D-01, -1.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.242374D-01 + MO Center= -1.6D-01, -4.3D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.498626 1 Li s 98 -2.365130 6 Li s - 14 1.751931 1 Li s 131 -1.374360 7 Li s - 73 -1.237818 5 Li s 69 -1.085090 5 Li s - 127 -1.081508 7 Li s 52 -1.006835 4 H s - 102 0.994615 6 Li s 32 -0.968042 2 H s + 10 2.422552 1 Li s 98 -2.241232 6 Li s + 14 1.611131 1 Li s 131 -1.306795 7 Li s + 73 -1.192227 5 Li s 69 -1.034629 5 Li s + 127 -1.035751 7 Li s 52 -1.016431 4 H s + 102 1.015942 6 Li s 32 -0.989111 2 H s - Vector 62 Occ=0.000000D+00 E= 1.254194D-01 - MO Center= -4.4D-01, 1.6D-01, -2.7D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.257444D-01 + MO Center= -4.4D-01, 1.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.082251 5 Li s 131 -0.928746 7 Li s - 142 -0.703941 7 Li dxy 87 0.648810 5 Li dyz - 33 0.607213 2 H s 53 -0.605883 4 H s - 32 0.568563 2 H s 52 -0.514898 4 H s - 85 -0.390398 5 Li dxz 95 0.384466 6 Li px + 73 1.069558 5 Li s 131 -0.943822 7 Li s + 142 -0.713585 7 Li dxy 53 -0.668981 4 H s + 33 0.665125 2 H s 87 0.654875 5 Li dyz + 32 0.544077 2 H s 52 -0.516891 4 H s + 144 -0.384001 7 Li dyy 85 -0.379636 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.281339D-01 - MO Center= -3.0D-01, -2.9D-01, -4.4D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.281603D-01 + MO Center= -2.8D-01, -2.9D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.425800 1 Li s 14 4.363810 1 Li s - 102 -2.522335 6 Li s 98 -2.471330 6 Li s - 69 -2.041283 5 Li s 127 -2.016683 7 Li s - 12 1.347553 1 Li py 11 1.248400 1 Li px - 13 1.230301 1 Li pz 6 -1.182414 1 Li s + 10 5.318463 1 Li s 14 4.336582 1 Li s + 102 -2.558555 6 Li s 98 -2.365910 6 Li s + 69 -1.981142 5 Li s 127 -1.953813 7 Li s + 12 1.344064 1 Li py 11 1.232125 1 Li px + 13 1.215423 1 Li pz 6 -1.174984 1 Li s - Vector 64 Occ=0.000000D+00 E= 1.379280D-01 - MO Center= 5.1D-02, -6.8D-01, 1.7D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.382904D-01 + MO Center= 5.2D-02, -6.8D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.265390 2 H s 53 -4.254089 4 H s - 13 -0.931060 1 Li pz 11 0.881060 1 Li px - 52 0.743454 4 H s 32 -0.713951 2 H s - 116 0.658854 6 Li dyz 113 -0.645872 6 Li dxy - 95 0.619052 6 Li px 97 -0.614788 6 Li pz + 33 4.323367 2 H s 53 -4.309133 4 H s + 13 -0.934178 1 Li pz 11 0.885807 1 Li px + 52 0.730090 4 H s 32 -0.700140 2 H s + 116 0.661715 6 Li dyz 113 -0.648579 6 Li dxy + 95 0.629027 6 Li px 97 -0.624935 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.676047D-01 - MO Center= -2.1D-01, -6.2D-01, 7.1D-03, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.678665D-01 + MO Center= -2.2D-01, -6.2D-01, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.718839 1 Li s 14 3.834023 1 Li s - 33 3.189317 2 H s 73 -3.030265 5 Li s - 131 -2.860145 7 Li s 53 2.823435 4 H s - 127 -2.707935 7 Li s 69 -2.664252 5 Li s - 102 2.362354 6 Li s 98 -2.113729 6 Li s + 10 4.661520 1 Li s 14 3.868962 1 Li s + 33 3.382413 2 H s 73 -3.116305 5 Li s + 53 2.944220 4 H s 131 -2.906411 7 Li s + 127 -2.779008 7 Li s 69 -2.723842 5 Li s + 102 2.474552 6 Li s 98 -2.160087 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.690435D-01 - MO Center= -2.0D-03, -5.6D-01, -1.9D-01, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.691439D-01 + MO Center= 1.3D-02, -5.5D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.784042 4 H s 33 -2.457556 2 H s - 131 -1.614722 7 Li s 73 1.297052 5 Li s - 84 0.762487 5 Li dxy 65 -0.693260 5 Li s - 32 -0.677496 2 H s 52 0.664931 4 H s - 123 0.664234 7 Li s 9 0.657392 1 Li pz + 53 2.929632 4 H s 33 -2.515869 2 H s + 131 -1.701075 7 Li s 73 1.307751 5 Li s + 84 0.778814 5 Li dxy 65 -0.724470 5 Li s + 32 -0.701369 2 H s 52 0.689909 4 H s + 123 0.685095 7 Li s 9 0.678952 1 Li pz - Vector 67 Occ=0.000000D+00 E= 1.816228D-01 - MO Center= -4.5D-01, 9.1D-02, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.823272D-01 + MO Center= -4.4D-01, 9.3D-02, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.763690 5 Li s 131 -2.735030 7 Li s - 33 -1.711386 2 H s 53 1.691185 4 H s - 85 -0.871262 5 Li dxz 143 0.861529 7 Li dxz - 145 0.797219 7 Li dyz 84 -0.778591 5 Li dxy - 15 -0.706035 1 Li px 17 0.701679 1 Li pz + 73 2.856241 5 Li s 131 -2.826101 7 Li s + 33 -1.766357 2 H s 53 1.743240 4 H s + 85 -0.857141 5 Li dxz 143 0.846547 7 Li dxz + 145 0.813257 7 Li dyz 84 -0.793643 5 Li dxy + 15 -0.702245 1 Li px 17 0.697350 1 Li pz - Vector 68 Occ=0.000000D+00 E= 1.997509D-01 - MO Center= -1.0D-01, -7.4D-01, -1.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.997911D-01 + MO Center= -7.2D-02, -7.5D-01, -8.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.972346 2 H s 53 -3.902116 4 H s - 73 -1.860131 5 Li s 131 1.839579 7 Li s - 101 -0.970662 6 Li pz 99 0.962098 6 Li px - 9 -0.898052 1 Li pz 84 -0.882599 5 Li dxy - 145 0.884649 7 Li dyz 7 0.845967 1 Li px + 33 4.139265 2 H s 53 -4.066239 4 H s + 73 -1.987475 5 Li s 131 1.965076 7 Li s + 101 -0.974961 6 Li pz 99 0.966860 6 Li px + 9 -0.887790 1 Li pz 84 -0.862087 5 Li dxy + 145 0.863388 7 Li dyz 15 0.856840 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.100840D-01 - MO Center= -9.0D-02, -5.1D-01, -9.2D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.106957D-01 + MO Center= -7.0D-02, -5.1D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.945164 1 Li s 10 2.978944 1 Li s - 98 -1.995558 6 Li s 102 -1.670627 6 Li s - 131 -1.215874 7 Li s 94 1.185289 6 Li s - 73 -1.167442 5 Li s 32 -1.078855 2 H s - 52 -1.069229 4 H s 99 0.955228 6 Li px + 14 3.671202 1 Li s 10 2.622855 1 Li s + 98 -1.897391 6 Li s 102 -1.718703 6 Li s + 94 1.285036 6 Li s 32 -1.068028 2 H s + 131 -1.064940 7 Li s 52 -1.057781 4 H s + 73 -1.018995 5 Li s 99 0.971518 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.150224D-01 - MO Center= 6.3D-02, -1.1D+00, 5.8D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.154935D-01 + MO Center= 5.4D-02, -1.1D+00, 5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.313694 1 Li s 127 -3.166124 7 Li s - 69 -3.145334 5 Li s 33 2.846463 2 H s - 53 2.857667 4 H s 14 2.554776 1 Li s - 98 -1.675071 6 Li s 131 -1.572464 7 Li s - 73 -1.556286 5 Li s 94 -1.326563 6 Li s + 10 4.439329 1 Li s 127 -3.221485 7 Li s + 69 -3.201383 5 Li s 53 2.977485 4 H s + 33 2.962528 2 H s 14 2.823642 1 Li s + 98 -1.847816 6 Li s 131 -1.684721 7 Li s + 73 -1.663041 5 Li s 114 1.303121 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.253779D-01 - MO Center= -1.5D-01, -9.7D-01, -1.8D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.254840D-01 + MO Center= -1.4D-01, -9.8D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.722989 6 Li s 98 -4.904325 6 Li s - 14 -3.118865 1 Li s 33 2.160879 2 H s - 69 2.062133 5 Li s 10 -1.989993 1 Li s - 127 1.859923 7 Li s 53 1.749199 4 H s - 95 1.643546 6 Li px 94 -1.543998 6 Li s + 102 5.854816 6 Li s 98 -4.992410 6 Li s + 14 -3.064450 1 Li s 33 2.338995 2 H s + 10 -2.100071 1 Li s 69 2.038916 5 Li s + 53 1.927134 4 H s 127 1.836807 7 Li s + 95 1.693805 6 Li px 94 -1.646329 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.301683D-01 - MO Center= -8.8D-01, -1.3D+00, -8.7D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.301851D-01 + MO Center= -8.9D-01, -1.3D+00, -8.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.230605 4 H s 131 3.003962 7 Li s - 33 2.976744 2 H s 73 -2.870991 5 Li s - 52 -2.784742 4 H s 32 2.693811 2 H s - 127 -1.711477 7 Li s 69 1.539675 5 Li s - 97 -1.396623 6 Li pz 29 -1.355849 1 Li dzz + 53 -3.317851 4 H s 33 3.041749 2 H s + 131 3.043796 7 Li s 73 -2.901104 5 Li s + 52 -2.804282 4 H s 32 2.699034 2 H s + 127 -1.725647 7 Li s 69 1.558013 5 Li s + 97 -1.389793 6 Li pz 29 -1.363153 1 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.477812D-01 - MO Center= 1.0D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.472424D-01 + MO Center= 9.2D-02, -1.1D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.523279 1 Li s 98 -5.868282 6 Li s - 33 4.952436 2 H s 53 4.886015 4 H s - 102 -3.304736 6 Li s 73 -2.922125 5 Li s - 131 -2.758763 7 Li s 32 2.329144 2 H s - 52 2.204687 4 H s 6 -2.140342 1 Li s + 14 9.664314 1 Li s 98 -5.859289 6 Li s + 33 5.135292 2 H s 53 5.071289 4 H s + 102 -3.249212 6 Li s 73 -3.007595 5 Li s + 131 -2.841511 7 Li s 32 2.444914 2 H s + 52 2.316830 4 H s 6 -2.172250 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.631098D-01 - MO Center= 3.0D-01, -6.7D-01, 2.0D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.634851D-01 + MO Center= 3.1D-01, -6.7D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.357243 7 Li s 69 3.260382 5 Li s - 127 -3.180572 7 Li s 73 -3.149230 5 Li s - 53 -2.754708 4 H s 33 2.330383 2 H s - 52 -2.018544 4 H s 32 1.783152 2 H s - 87 -1.555911 5 Li dyz 142 1.462434 7 Li dxy + 131 3.532611 7 Li s 69 3.340929 5 Li s + 73 -3.321668 5 Li s 127 -3.248765 7 Li s + 53 -2.859302 4 H s 33 2.426671 2 H s + 52 -2.162072 4 H s 32 1.914431 2 H s + 87 -1.590980 5 Li dyz 65 1.550356 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.741413D-01 - MO Center= -5.1D-01, -9.1D-01, -4.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.736881D-01 + MO Center= -4.8D-01, -8.9D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.988283 1 Li s 10 -3.470949 1 Li s - 73 -2.922628 5 Li s 32 2.766144 2 H s - 33 2.693499 2 H s 131 -2.642876 7 Li s - 52 2.600911 4 H s 53 2.571635 4 H s - 127 -1.652844 7 Li s 69 -1.490307 5 Li s + 14 5.498747 1 Li s 10 -3.468414 1 Li s + 32 2.851627 2 H s 73 -2.841707 5 Li s + 33 2.821461 2 H s 53 2.682244 4 H s + 52 2.668189 4 H s 131 -2.532617 7 Li s + 127 -1.785774 7 Li s 69 -1.604458 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.777724D-01 - MO Center= -1.1D-01, -6.5D-01, -2.7D-02, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 2.777345D-01 + MO Center= -1.3D-01, -6.6D-01, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.057990 1 Li s 102 -8.609829 6 Li s - 94 4.076701 6 Li s 33 -3.306728 2 H s - 32 -3.150872 2 H s 53 -3.114579 4 H s - 52 -2.867468 4 H s 95 -2.728564 6 Li px - 123 2.662156 7 Li s 97 -2.597949 6 Li pz + 14 10.241002 1 Li s 102 -8.576405 6 Li s + 94 4.047673 6 Li s 33 -3.197799 2 H s + 32 -3.121974 2 H s 53 -2.997042 4 H s + 52 -2.830021 4 H s 95 -2.716571 6 Li px + 123 2.685004 7 Li s 97 -2.582504 6 Li pz - Vector 77 Occ=0.000000D+00 E= 2.998684D-01 - MO Center= 2.0D-02, -3.6D-01, -3.2D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.988622D-01 + MO Center= 2.8D-02, -3.6D-01, -2.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.411525 7 Li s 73 6.308212 5 Li s - 52 5.306655 4 H s 32 -5.070726 2 H s - 53 3.726620 4 H s 33 -3.497610 2 H s - 97 3.167798 6 Li pz 65 -2.994416 5 Li s - 123 2.895752 7 Li s 95 -2.589218 6 Li px + 131 -6.395356 7 Li s 73 6.307647 5 Li s + 52 5.347014 4 H s 32 -5.115817 2 H s + 53 3.835197 4 H s 33 -3.603215 2 H s + 97 3.127137 6 Li pz 65 -3.012253 5 Li s + 123 2.914597 7 Li s 95 -2.621769 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.045450D-01 - MO Center= 1.7D-01, -6.6D-01, 1.9D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.044797D-01 + MO Center= 1.7D-01, -6.7D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.125866 6 Li s 14 -11.924601 1 Li s - 10 6.932074 1 Li s 98 -5.126610 6 Li s - 94 -4.864302 6 Li s 95 4.208987 6 Li px - 7 3.946836 1 Li px 9 3.931442 1 Li pz - 97 3.886567 6 Li pz 6 3.646197 1 Li s + 102 -13.122791 6 Li s 14 12.023073 1 Li s + 10 -7.042246 1 Li s 98 5.192212 6 Li s + 94 4.827801 6 Li s 95 -4.156638 6 Li px + 7 -3.933256 1 Li px 9 -3.912003 1 Li pz + 97 -3.888136 6 Li pz 6 -3.631813 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.204300D-01 - MO Center= -3.8D-01, 6.8D-01, -3.8D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.210424D-01 + MO Center= -3.9D-01, 6.4D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.919195 6 Li s 14 -5.791835 1 Li s - 10 -4.293723 1 Li s 69 2.114587 5 Li s - 127 2.088741 7 Li s 65 1.808984 5 Li s - 123 1.761394 7 Li s 73 -1.374657 5 Li s - 131 -1.303351 7 Li s 26 1.241458 1 Li dxz + 102 8.677353 6 Li s 14 -6.432541 1 Li s + 10 -4.165777 1 Li s 69 2.147003 5 Li s + 127 2.123947 7 Li s 65 1.836993 5 Li s + 123 1.792748 7 Li s 73 -1.428024 5 Li s + 26 1.373845 1 Li dxz 131 -1.366659 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.337087D-01 - MO Center= -3.2D-01, 7.0D-02, -3.3D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.342492D-01 + MO Center= -2.9D-01, 1.2D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.638105 1 Li s 102 -10.385432 6 Li s - 26 -2.203900 1 Li dxz 98 1.973955 6 Li s - 123 -1.923026 7 Li s 127 -1.884970 7 Li s - 65 -1.874217 5 Li s 69 -1.835288 5 Li s - 95 -1.606773 6 Li px 15 1.592847 1 Li px + 14 11.319355 1 Li s 102 -10.065464 6 Li s + 26 -2.140447 1 Li dxz 98 1.940684 6 Li s + 123 -1.851275 7 Li s 127 -1.820516 7 Li s + 65 -1.786708 5 Li s 69 -1.754589 5 Li s + 15 1.554908 1 Li px 95 -1.560937 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.406161D-01 - MO Center= -3.0D-01, 1.4D-01, -3.7D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.400259D-01 + MO Center= -3.0D-01, 1.3D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.727971 5 Li s 131 -5.715012 7 Li s - 32 2.108131 2 H s 52 -2.087779 4 H s - 69 -1.966041 5 Li s 9 -1.835594 1 Li pz - 127 1.834433 7 Li s 7 1.813621 1 Li px - 65 -1.771319 5 Li s 53 -1.664545 4 H s + 73 5.638272 5 Li s 131 -5.616636 7 Li s + 32 2.123590 2 H s 52 -2.086161 4 H s + 69 -1.928983 5 Li s 9 -1.858165 1 Li pz + 7 1.826029 1 Li px 127 1.785221 7 Li s + 65 -1.732053 5 Li s 53 -1.722521 4 H s - Vector 82 Occ=0.000000D+00 E= 3.520436D-01 - MO Center= -3.8D-01, 1.5D-01, -3.1D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.529960D-01 + MO Center= -3.7D-01, 1.7D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.223084 1 Li s 73 -1.796391 5 Li s - 32 -1.675630 2 H s 131 -1.604342 7 Li s - 52 -1.562578 4 H s 6 -1.543112 1 Li s - 33 -1.550810 2 H s 53 -1.484826 4 H s - 102 -1.446658 6 Li s 144 1.153905 7 Li dyy + 14 5.262497 1 Li s 73 -1.828259 5 Li s + 32 -1.735262 2 H s 33 -1.641012 2 H s + 131 -1.647982 7 Li s 52 -1.625416 4 H s + 53 -1.572839 4 H s 6 -1.533177 1 Li s + 102 -1.423949 6 Li s 144 1.180007 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.577168D-01 - MO Center= -3.5D-01, 7.8D-02, -3.3D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.580400D-01 + MO Center= -3.3D-01, 7.0D-02, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.148407 7 Li s 73 7.053886 5 Li s - 33 1.671768 2 H s 53 -1.659424 4 H s - 65 -1.628236 5 Li s 123 1.604030 7 Li s - 17 1.396425 1 Li pz 15 -1.364373 1 Li px - 75 -1.164787 5 Li py 133 1.167285 7 Li py + 131 -7.221539 7 Li s 73 7.117948 5 Li s + 33 1.799444 2 H s 53 -1.786091 4 H s + 65 -1.629978 5 Li s 123 1.599895 7 Li s + 17 1.391472 1 Li pz 15 -1.356957 1 Li px + 75 -1.166098 5 Li py 133 1.169463 7 Li py - Vector 84 Occ=0.000000D+00 E= 3.644596D-01 + Vector 84 Occ=0.000000D+00 E= 3.647657D-01 MO Center= -6.3D-01, -6.0D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.794164 5 Li s 32 1.777274 2 H s - 52 -1.775770 4 H s 127 -1.764465 7 Li s - 73 -1.218058 5 Li s 97 -1.173367 6 Li pz - 11 -1.161075 1 Li px 13 1.164536 1 Li pz - 95 1.165790 6 Li px 131 1.161940 7 Li s + 69 1.826535 5 Li s 127 -1.795545 7 Li s + 32 1.778869 2 H s 52 -1.778008 4 H s + 73 -1.362410 5 Li s 131 1.304100 7 Li s + 11 -1.163654 1 Li px 13 1.167259 1 Li pz + 97 -1.156696 6 Li pz 123 -1.160661 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.735254D-01 - MO Center= 5.4D-02, 7.3D-01, 6.4D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.730670D-01 + MO Center= 2.6D-02, 1.0D+00, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.801674 6 Li s 69 -2.696168 5 Li s - 127 -2.678266 7 Li s 10 2.036679 1 Li s - 14 -1.861332 1 Li s 65 -1.759038 5 Li s - 94 1.756478 6 Li s 123 -1.749257 7 Li s - 43 1.699036 3 H s 53 1.364430 4 H s + 102 3.807509 6 Li s 69 -2.876471 5 Li s + 127 -2.858593 7 Li s 10 2.395590 1 Li s + 43 1.839452 3 H s 65 -1.773021 5 Li s + 123 -1.764133 7 Li s 94 1.558436 6 Li s + 53 1.475275 4 H s 131 -1.391025 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.787002D-01 - MO Center= -3.8D-01, -1.1D-01, -4.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.789247D-01 + MO Center= -3.0D-01, -2.2D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.182854 1 Li s 6 2.369113 1 Li s - 98 -1.770863 6 Li s 127 -1.717775 7 Li s - 69 -1.698876 5 Li s 27 -1.483749 1 Li dyy - 33 1.228042 2 H s 53 1.223764 4 H s - 24 -1.206200 1 Li dxx 29 -1.205850 1 Li dzz + 10 3.471041 1 Li s 14 2.458109 1 Li s + 98 -2.014212 6 Li s 6 1.978710 1 Li s + 94 -1.497021 6 Li s 73 -1.454328 5 Li s + 131 -1.452351 7 Li s 27 -1.324740 1 Li dyy + 127 -1.221612 7 Li s 69 -1.204028 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.838278D-01 - MO Center= -1.7D-01, -9.8D-01, -1.8D-01, r^2= 1.4D+01 + Vector 87 Occ=0.000000D+00 E= 3.831787D-01 + MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.384454 1 Li s 73 -7.406891 5 Li s - 131 -7.437180 7 Li s 10 -4.808795 1 Li s - 6 -2.998771 1 Li s 94 -2.356186 6 Li s - 16 1.919491 1 Li py 112 1.853607 6 Li dxx - 117 1.850115 6 Li dzz 127 1.682824 7 Li s + 14 15.352581 1 Li s 73 -7.282306 5 Li s + 131 -7.312032 7 Li s 10 -5.277489 1 Li s + 6 -3.254814 1 Li s 94 -2.207564 6 Li s + 127 1.928474 7 Li s 69 1.902035 5 Li s + 16 1.866577 1 Li py 112 1.834166 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.971289D-01 - MO Center= 1.8D-01, -4.5D-01, 1.3D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.982036D-01 + MO Center= 1.8D-01, -4.5D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.696050 2 H s 53 -2.601507 4 H s - 131 1.697120 7 Li s 73 -1.672564 5 Li s - 52 -1.522525 4 H s 32 1.511276 2 H s - 9 1.380926 1 Li pz 66 -1.372191 5 Li px - 126 1.378077 7 Li pz 7 -1.297857 1 Li px + 33 2.850206 2 H s 53 -2.745800 4 H s + 131 1.849006 7 Li s 73 -1.811043 5 Li s + 52 -1.487390 4 H s 32 1.465363 2 H s + 9 1.412319 1 Li pz 66 -1.408803 5 Li px + 126 1.402441 7 Li pz 7 -1.316148 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.997375D-01 - MO Center= -1.0D-01, -1.1D+00, 1.5D-03, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 3.999683D-01 + MO Center= -8.7D-02, -1.0D+00, 4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.674130 6 Li s 14 -2.673304 1 Li s - 98 -2.384705 6 Li s 10 1.968619 1 Li s - 94 -1.653575 6 Li s 6 1.243468 1 Li s - 11 1.099572 1 Li px 32 1.081813 2 H s - 13 1.051227 1 Li pz 99 0.946411 6 Li px + 102 3.679110 6 Li s 98 -2.395929 6 Li s + 14 -2.343745 1 Li s 10 1.846253 1 Li s + 94 -1.663923 6 Li s 6 1.184516 1 Li s + 32 1.086712 2 H s 11 1.077586 1 Li px + 13 1.020020 1 Li pz 99 0.939609 6 Li px - Vector 90 Occ=0.000000D+00 E= 4.076627D-01 + Vector 90 Occ=0.000000D+00 E= 4.079404D-01 MO Center= 3.3D-01, -7.3D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.561182 6 Li px 97 -2.550334 6 Li pz - 32 2.513349 2 H s 52 -2.514990 4 H s - 73 1.267908 5 Li s 131 -1.257504 7 Li s - 112 -1.006376 6 Li dxx 117 0.970412 6 Li dzz - 99 -0.938557 6 Li px 101 0.928396 6 Li pz + 95 2.546742 6 Li px 97 -2.534487 6 Li pz + 32 2.503696 2 H s 52 -2.502253 4 H s + 73 1.284215 5 Li s 131 -1.272660 7 Li s + 112 -0.993592 6 Li dxx 117 0.955241 6 Li dzz + 99 -0.943414 6 Li px 101 0.930949 6 Li pz - Vector 91 Occ=0.000000D+00 E= 4.242525D-01 - MO Center= -6.0D-01, -4.8D-01, -5.8D-01, r^2= 1.3D+01 + Vector 91 Occ=0.000000D+00 E= 4.240257D-01 + MO Center= -3.8D-01, -7.1D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.059196 1 Li s 32 -2.888017 2 H s - 52 -2.768165 4 H s 67 -2.224169 5 Li py - 125 -2.202699 7 Li py 8 -2.003271 1 Li py - 26 1.917982 1 Li dxz 83 1.840570 5 Li dxx - 146 1.846787 7 Li dzz 126 -1.825707 7 Li pz + 32 3.454821 2 H s 52 3.373952 4 H s + 14 -2.738918 1 Li s 67 2.286469 5 Li py + 125 2.286591 7 Li py 8 1.798609 1 Li py + 86 -1.669125 5 Li dyy 144 -1.673926 7 Li dyy + 146 -1.673458 7 Li dzz 126 1.663575 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.254087D-01 - MO Center= 5.2D-01, -1.3D+00, 5.1D-01, r^2= 7.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.251878D-01 + MO Center= 2.8D-01, -1.0D+00, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.333453 4 H s 32 2.242896 2 H s - 6 1.962577 1 Li s 97 1.818713 6 Li pz - 94 -1.791426 6 Li s 95 1.742162 6 Li px - 102 -1.439662 6 Li s 26 1.301124 1 Li dxz - 96 1.301910 6 Li py 114 -1.209286 6 Li dxz + 6 2.116163 1 Li s 26 1.981877 1 Li dxz + 94 -1.903168 6 Li s 102 -1.895911 6 Li s + 97 1.563124 6 Li pz 95 1.479352 6 Li px + 14 1.375169 1 Li s 114 -1.337282 6 Li dxz + 52 1.304846 4 H s 96 1.234295 6 Li py - Vector 93 Occ=0.000000D+00 E= 4.349313D-01 - MO Center= -2.7D-01, -1.3D+00, -3.5D-01, r^2= 8.9D+00 + Vector 93 Occ=0.000000D+00 E= 4.347636D-01 + MO Center= -2.7D-01, -1.3D+00, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.002466 1 Li s 7 2.804713 1 Li px - 26 2.564679 1 Li dxz 95 2.462457 6 Li px - 97 2.445710 6 Li pz 9 2.272927 1 Li pz - 114 -2.264638 6 Li dxz 131 -1.817791 7 Li s - 73 -1.677673 5 Li s 112 -1.603745 6 Li dxx + 14 4.026228 1 Li s 7 2.739454 1 Li px + 26 2.457327 1 Li dxz 95 2.377449 6 Li px + 97 2.366525 6 Li pz 9 2.291178 1 Li pz + 114 -2.202693 6 Li dxz 131 -1.845516 7 Li s + 73 -1.730566 5 Li s 112 -1.570912 6 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.393674D-01 - MO Center= -4.1D-01, -2.3D-01, -2.9D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.405740D-01 + MO Center= -4.1D-01, -2.1D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.152180 1 Li pz 7 3.792949 1 Li px - 28 -2.437578 1 Li dyz 25 2.424842 1 Li dxy - 126 -2.327085 7 Li pz 66 2.293591 5 Li px - 146 2.293966 7 Li dzz 83 -2.243016 5 Li dxx - 125 -2.238623 7 Li py 67 2.171718 5 Li py + 9 -4.124361 1 Li pz 7 3.821935 1 Li px + 28 -2.460154 1 Li dyz 25 2.439380 1 Li dxy + 126 -2.362285 7 Li pz 66 2.320274 5 Li px + 146 2.321150 7 Li dzz 83 -2.265704 5 Li dxx + 125 -2.272472 7 Li py 67 2.218750 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.699092D-01 - MO Center= -4.0D-02, -8.2D-01, -3.6D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.711227D-01 + MO Center= -5.9D-02, -8.5D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.068897 2 H s 52 -5.080798 4 H s - 67 -1.559128 5 Li py 125 1.554767 7 Li py - 87 -1.425071 5 Li dyz 142 1.423304 7 Li dxy - 124 -1.396503 7 Li px 68 1.384336 5 Li pz - 33 -1.352661 2 H s 53 1.315924 4 H s + 32 5.214781 2 H s 52 -5.218863 4 H s + 67 -1.564784 5 Li py 125 1.561604 7 Li py + 87 -1.445547 5 Li dyz 142 1.445381 7 Li dxy + 124 -1.422638 7 Li px 68 1.409006 5 Li pz + 86 1.196889 5 Li dyy 144 -1.191913 7 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.860996D-01 - MO Center= -2.9D-01, 1.5D-01, -3.1D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.855077D-01 + MO Center= -2.8D-01, 3.0D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.862431 1 Li px 9 2.838436 1 Li pz - 52 -2.750213 4 H s 24 2.721589 1 Li dxx - 29 2.702888 1 Li dzz 32 -2.641130 2 H s - 95 2.088060 6 Li px 97 2.022342 6 Li pz - 42 2.001292 3 H s 114 -2.005243 6 Li dxz + 7 2.778173 1 Li px 9 2.748867 1 Li pz + 24 2.647791 1 Li dxx 29 2.625153 1 Li dzz + 52 -2.613250 4 H s 32 -2.474755 2 H s + 42 2.156767 3 H s 95 2.065679 6 Li px + 97 1.996464 6 Li pz 114 -1.927164 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.101913D-01 - MO Center= 2.4D-01, -4.0D-01, 2.4D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.094086D-01 + MO Center= 2.4D-01, -4.8D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.295314 6 Li s 32 4.272163 2 H s - 52 4.202538 4 H s 14 3.376315 1 Li s - 98 3.213378 6 Li s 53 -3.134795 4 H s - 33 -3.115890 2 H s 10 -2.958419 1 Li s - 127 2.341243 7 Li s 69 2.285295 5 Li s + 32 4.506572 2 H s 52 4.440394 4 H s + 102 -4.401062 6 Li s 14 3.504058 1 Li s + 98 3.138104 6 Li s 53 -3.122126 4 H s + 33 -3.101178 2 H s 10 -2.816739 1 Li s + 127 2.327965 7 Li s 69 2.273908 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.340429D-01 + MO Center= -1.5D-01, 1.2D-01, -1.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.048862 1 Li pz 33 2.018687 2 H s + 7 1.938386 1 Li px 32 -1.945189 2 H s + 53 -1.937028 4 H s 52 1.887182 4 H s + 25 1.294956 1 Li dxy 28 -1.298597 1 Li dyz + 66 1.119511 5 Li px 126 -1.089399 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.358436D-01 + MO Center= 1.9D-01, 8.9D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -11.368191 6 Li s 14 10.685636 1 Li s + 95 -3.281448 6 Li px 43 -3.181332 3 H s + 97 -3.182312 6 Li pz 150 2.995699 8 H s + 149 -2.881728 8 H s 42 2.833791 3 H s + 112 2.618523 6 Li dxx 117 2.563669 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.678173D-01 + MO Center= -6.6D-02, 3.0D-01, -9.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.456974 1 Li s 98 -4.311021 6 Li s + 6 3.245419 1 Li s 53 2.881684 4 H s + 33 2.825291 2 H s 94 2.187621 6 Li s + 10 1.898725 1 Li s 24 -1.689466 1 Li dxx + 29 -1.672336 1 Li dzz 42 1.640788 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.692658D-01 + MO Center= -1.3D-01, 2.2D-01, -1.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.393206 4 H s 32 2.336803 2 H s + 73 2.274442 5 Li s 131 -2.223832 7 Li s + 65 2.207571 5 Li s 123 -2.194000 7 Li s + 97 -1.589721 6 Li pz 95 1.470331 6 Li px + 88 -1.065050 5 Li dzz 141 1.039283 7 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.620224D-01 + MO Center= -1.1D-01, 2.4D-01, -1.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.112160 1 Li s 131 -2.870212 7 Li s + 73 -2.838847 5 Li s 94 2.846163 6 Li s + 8 -2.604489 1 Li py 29 -2.325767 1 Li dzz + 24 -2.295158 1 Li dxx 27 -2.299537 1 Li dyy + 6 2.271924 1 Li s 68 1.927778 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.450011D-01 + MO Center= 1.2D-01, -8.7D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.197106 4 H s 32 4.124084 2 H s + 124 -0.888551 7 Li px 68 0.883961 5 Li pz + 97 -0.876124 6 Li pz 95 0.812425 6 Li px + 67 -0.722210 5 Li py 125 0.718728 7 Li py + 65 0.670866 5 Li s 87 -0.626692 5 Li dyz + + Vector 104 Occ=0.000000D+00 E= 7.506524D-01 + MO Center= 2.0D-01, -6.2D-01, 1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.199271 6 Li s 14 2.750425 1 Li s + 10 2.388476 1 Li s 32 -2.019463 2 H s + 98 -1.924091 6 Li s 52 -1.830703 4 H s + 102 -1.392296 6 Li s 65 1.252062 5 Li s + 123 1.192275 7 Li s 7 -1.021923 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.625600D-01 + MO Center= -1.3D-01, -1.1D+00, -3.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.194922 1 Li pz 7 2.061578 1 Li px + 33 1.468687 2 H s 53 -1.470270 4 H s + 123 1.300428 7 Li s 29 -1.291296 1 Li dzz + 65 -1.285639 5 Li s 127 -1.246791 7 Li s + 24 1.220795 1 Li dxx 69 1.216914 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.080496D-01 + MO Center= 1.6D-01, 1.2D+00, 1.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.786981 1 Li s 102 -1.464928 6 Li s + 7 -1.312662 1 Li px 94 1.261714 6 Li s + 9 -1.238194 1 Li pz 32 1.147707 2 H s + 52 1.108858 4 H s 10 -0.794705 1 Li s + 6 -0.746238 1 Li s 26 -0.733748 1 Li dxz + + Vector 107 Occ=0.000000D+00 E= 8.184001D-01 + MO Center= 2.6D-01, 2.2D+00, 2.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.920566 2 H s 52 -0.896884 4 H s + 47 0.793980 3 H px 49 -0.781065 3 H pz + 154 -0.777640 8 H px 156 0.762666 8 H pz + 95 0.376284 6 Li px 97 -0.369113 6 Li pz + 112 -0.360636 6 Li dxx 117 0.349398 6 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.285546D-01 + MO Center= 1.6D-01, 1.3D+00, 1.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.077732 4 H s 32 2.029389 2 H s + 98 1.769689 6 Li s 102 -1.764946 6 Li s + 10 -1.481767 1 Li s 33 -1.308191 2 H s + 65 -1.296618 5 Li s 53 -1.271548 4 H s + 123 -1.220464 7 Li s 73 0.866526 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.525850D-01 + MO Center= 1.9D-01, -4.5D-01, 1.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.669346 5 Li s 123 -1.631009 7 Li s + 52 -1.027787 4 H s 142 0.813397 7 Li dxy + 69 0.808364 5 Li s 87 -0.800279 5 Li dyz + 83 -0.786200 5 Li dxx 32 0.771415 2 H s + 131 0.738797 7 Li s 127 -0.733646 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.557139D-01 + MO Center= 9.7D-02, 1.1D+00, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.118454 2 H s 52 1.934634 4 H s + 94 -1.868186 6 Li s 97 1.230384 6 Li pz + 95 1.140967 6 Li px 102 1.127413 6 Li s + 123 -0.967120 7 Li s 155 -0.908029 8 H py + 48 0.868008 3 H py 33 -0.745669 2 H s + + Vector 111 Occ=0.000000D+00 E= 9.206390D-01 + MO Center= 1.3D-01, -4.0D-01, 1.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.136457 6 Li s 123 -1.717504 7 Li s + 65 -1.618971 5 Li s 102 1.296558 6 Li s + 115 -1.234840 6 Li dyy 69 -1.077162 5 Li s + 53 1.068610 4 H s 127 -1.068918 7 Li s + 33 1.023820 2 H s 112 -0.793247 6 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.089881D+00 + MO Center= -2.7D-01, 2.4D-01, -5.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.778432 5 Li dxy 139 -0.721006 7 Li dyz + 81 0.676096 5 Li dyz 136 -0.649075 7 Li dxy + 77 -0.551878 5 Li dxx 140 0.510170 7 Li dzz + 53 -0.474578 4 H s 33 0.463202 2 H s + 84 -0.417116 5 Li dxy 145 0.385956 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.100677D+00 + MO Center= -4.8D-01, 2.8D-01, -2.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.594018 1 Li s 139 -0.955157 7 Li dyz + 78 -0.913720 5 Li dxy 10 0.760261 1 Li s + 136 -0.624129 7 Li dxy 131 -0.612822 7 Li s + 73 -0.603143 5 Li s 81 -0.566525 5 Li dyz + 69 -0.518545 5 Li s 127 -0.516235 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.107941D+00 + MO Center= 1.2D+00, 1.8D-01, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.234940 6 Li s 53 1.203286 4 H s + 79 -1.168681 5 Li dxz 65 -1.024177 5 Li s + 52 0.867814 4 H s 80 0.813067 5 Li dyy + 97 0.720662 6 Li pz 78 -0.651368 5 Li dxy + 85 0.638825 5 Li dxz 131 -0.607426 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.108745D+00 + MO Center= -1.9D+00, 1.8D-01, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.324564 2 H s 137 -1.148357 7 Li dxz + 123 -1.118790 7 Li s 32 0.991067 2 H s + 98 -0.910895 6 Li s 138 0.821217 7 Li dyy + 95 0.805751 6 Li px 139 -0.721760 7 Li dyz + 143 0.627134 7 Li dxz 73 -0.560059 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.133714D+00 + MO Center= -3.3D-01, 7.5D-02, -3.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.325505 7 Li s 65 1.247310 5 Li s + 82 -0.838145 5 Li dzz 135 0.827480 7 Li dxx + 137 -0.818927 7 Li dxz 144 0.814684 7 Li dyy + 86 -0.806241 5 Li dyy 79 0.777072 5 Li dxz + 127 -0.718895 7 Li s 69 0.650813 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.136771D+00 + MO Center= -5.9D-01, -6.7D-01, -2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.889187 1 Li s 10 3.538464 1 Li s + 123 -2.391539 7 Li s 65 -2.035101 5 Li s + 127 -1.624407 7 Li s 98 -1.573815 6 Li s + 69 -1.539281 5 Li s 27 -1.487594 1 Li dyy + 94 -1.383634 6 Li s 24 -1.090748 1 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.138281D+00 + MO Center= -3.2D-01, -6.2D-02, -6.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.460503 5 Li s 123 -2.019053 7 Li s + 7 -1.140277 1 Li px 9 1.074612 1 Li pz + 84 1.023738 5 Li dxy 52 -0.972483 4 H s + 131 0.917650 7 Li s 145 -0.916615 7 Li dyz + 73 -0.896864 5 Li s 78 -0.900843 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.145553D+00 + MO Center= 2.7D-02, -9.6D-01, -8.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.013556 6 Li s 10 -1.707440 1 Li s + 123 -1.333473 7 Li s 53 1.249217 4 H s + 33 1.209377 2 H s 65 -1.183772 5 Li s + 32 0.922872 2 H s 52 0.886300 4 H s + 73 -0.758986 5 Li s 131 -0.706772 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.157552D+00 + MO Center= -2.3D-01, -2.1D-01, -2.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.193888 6 Li s 53 -1.898007 4 H s + 33 -1.854644 2 H s 10 1.417648 1 Li s + 14 -1.355965 1 Li s 131 1.236454 7 Li s + 102 -1.228427 6 Li s 73 1.205311 5 Li s + 32 -1.068108 2 H s 52 -1.073223 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.164384D+00 + MO Center= 4.3D-01, -9.4D-01, -3.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.915162 6 Li s 65 1.936999 5 Li s + 112 -1.739039 6 Li dxx 115 -1.712468 6 Li dyy + 53 -1.359359 4 H s 117 -1.192266 6 Li dzz + 6 1.182087 1 Li s 111 -1.166508 6 Li dzz + 52 -0.945896 4 H s 131 0.934620 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.165779D+00 + MO Center= -4.2D-02, -8.7D-01, 6.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.372952 7 Li s 94 1.976671 6 Li s + 32 -1.918345 2 H s 33 -1.858951 2 H s + 52 1.736938 4 H s 73 1.420515 5 Li s + 65 -1.333832 5 Li s 53 1.255838 4 H s + 117 -1.229538 6 Li dzz 131 -1.060365 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.175259D+00 + MO Center= -5.0D-02, -1.2D+00, -6.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.221301 6 Li s 94 0.972527 6 Li s + 110 0.930500 6 Li dyz 107 0.918784 6 Li dxy + 22 0.888504 1 Li dyz 19 0.877397 1 Li dxy + 113 -0.864285 6 Li dxy 116 -0.862073 6 Li dyz + 102 -0.791722 6 Li s 28 -0.751525 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.200549D+00 + MO Center= -8.9D-01, -1.2D+00, -8.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.877415 5 Li s 123 -1.759413 7 Li s + 53 -1.652093 4 H s 33 1.637581 2 H s + 73 -1.331415 5 Li s 131 1.299354 7 Li s + 19 0.959043 1 Li dxy 22 -0.945762 1 Li dyz + 25 -0.925562 1 Li dxy 28 0.895227 1 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.209019D+00 + MO Center= 2.5D-01, -1.2D+00, 7.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.419037 6 Li s 6 4.032286 1 Li s + 65 2.845123 5 Li s 27 -1.553860 1 Li dyy + 98 -1.547602 6 Li s 102 1.524941 6 Li s + 123 1.434223 7 Li s 114 -1.358379 6 Li dxz + 115 1.296959 6 Li dyy 108 1.259053 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.210157D+00 + MO Center= 4.0D-01, -1.1D+00, 5.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.848746 7 Li s 6 1.555107 1 Li s + 94 -1.541592 6 Li s 65 -1.175643 5 Li s + 110 -1.159716 6 Li dyz 144 -1.088237 7 Li dyy + 141 -1.020581 7 Li dxx 146 -1.025170 7 Li dzz + 107 0.987330 6 Li dxy 135 -0.812319 7 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.217277D+00 + MO Center= -2.1D-01, -1.1D+00, -2.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386812 2 H s 52 1.349324 4 H s + 6 -1.108241 1 Li s 14 0.943890 1 Li s + 10 0.904077 1 Li s 19 -0.868004 1 Li dxy + 22 -0.816231 1 Li dyz 107 0.780290 6 Li dxy + 94 0.772879 6 Li s 117 -0.710317 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.249386D+00 + MO Center= -6.4D-01, -1.1D+00, -6.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.593579 6 Li s 6 3.345375 1 Li s + 10 2.546139 1 Li s 20 -1.539528 1 Li dxz + 69 -1.455204 5 Li s 127 -1.460661 7 Li s + 26 1.237918 1 Li dxz 115 1.135039 6 Li dyy + 9 1.007400 1 Li pz 7 0.988715 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.289444D+00 + MO Center= -7.9D-01, -1.0D+00, -7.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.601546 5 Li s 123 -1.482084 7 Li s + 28 1.183879 1 Li dyz 25 -1.169761 1 Li dxy + 22 -1.025218 1 Li dyz 19 1.005694 1 Li dxy + 9 0.925686 1 Li pz 7 -0.911752 1 Li px + 24 -0.645028 1 Li dxx 29 0.631284 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.317318D+00 + MO Center= 2.3D-01, 2.5D+00, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.105365 8 H s 41 6.067121 3 H s + 47 2.771216 3 H px 154 2.761955 8 H px + 49 2.744948 3 H pz 156 2.736842 8 H pz + 14 2.123467 1 Li s 102 -1.805216 6 Li s + 42 1.347344 3 H s 149 -1.263890 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.418052D+00 + MO Center= 1.7D-01, -7.8D-01, 1.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.327908 7 Li s 65 5.227786 5 Li s + 146 -2.071417 7 Li dzz 83 -2.030180 5 Li dxx + 141 -1.933821 7 Li dxx 88 -1.901056 5 Li dzz + 144 -1.840951 7 Li dyy 86 -1.810824 5 Li dyy + 6 1.575506 1 Li s 98 -1.458726 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.461045D+00 + MO Center= -3.6D-01, -2.9D-01, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.652966 5 Li s 123 12.381310 7 Li s + 6 9.797630 1 Li s 94 5.759637 6 Li s + 88 -4.348545 5 Li dzz 86 -4.304052 5 Li dyy + 141 -4.254585 7 Li dxx 144 -4.212764 7 Li dyy + 83 -4.182296 5 Li dxx 146 -4.098480 7 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.471217D+00 + MO Center= -1.8D-01, -1.4D-01, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.778862 5 Li s 123 -13.831271 7 Li s + 83 -4.719668 5 Li dxx 86 -4.721838 5 Li dyy + 144 4.741042 7 Li dyy 146 4.743154 7 Li dzz + 88 -4.698328 5 Li dzz 141 4.719197 7 Li dxx + 138 2.485624 7 Li dyy 80 -2.472080 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.509654D+00 + MO Center= 9.6D-02, -6.3D-01, 1.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -8.477845 7 Li s 65 8.223741 5 Li s + 141 2.855186 7 Li dxx 144 2.790015 7 Li dyy + 88 -2.766948 5 Li dzz 86 -2.701471 5 Li dyy + 146 2.671165 7 Li dzz 83 -2.582203 5 Li dxx + 140 1.565409 7 Li dzz 77 -1.523608 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542624D+00 + MO Center= 2.0D-01, -1.1D+00, 1.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.513677 6 Li s 6 11.447392 1 Li s + 65 -8.337858 5 Li s 123 -8.310840 7 Li s + 112 -6.169306 6 Li dxx 117 -6.170361 6 Li dzz + 115 -5.863524 6 Li dyy 27 -4.240669 1 Li dyy + 24 -4.021095 1 Li dxx 29 -4.035624 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.586420D+00 + MO Center= -1.9D-01, -1.4D+00, -2.0D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.521838 1 Li s 94 -13.452876 6 Li s + 24 -6.598947 1 Li dxx 29 -6.589786 1 Li dzz + 27 -5.979623 1 Li dyy 112 5.479832 6 Li dxx + 117 5.465837 6 Li dzz 115 4.638408 6 Li dyy + 14 4.501012 1 Li s 123 -3.537266 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.257436D+00 + MO Center= 2.9D-01, 2.7D+00, 3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.368676 1 Li s 131 -2.075104 7 Li s + 73 -2.052993 5 Li s 148 1.829670 8 H s + 149 -1.227447 8 H s 41 1.198465 3 H s + 42 -1.199765 3 H s 147 -1.202614 8 H s + 40 -1.042541 3 H s 43 0.821142 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.339394D+00 + MO Center= 2.2D-01, 2.7D+00, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.446352 6 Li s 14 -3.995346 1 Li s + 41 3.727845 3 H s 148 -3.482826 8 H s + 42 -2.246499 3 H s 149 2.021207 8 H s + 43 1.807220 3 H s 150 -1.628353 8 H s + 40 -1.187337 3 H s 147 1.021776 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.397108D+00 + MO Center= 2.3D-01, -1.1D+00, 8.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.372323 4 H s 32 3.153767 2 H s + 51 -2.119632 4 H s 31 -1.991640 2 H s + 53 -1.746585 4 H s 33 -1.671518 2 H s + 98 1.418852 6 Li s 50 1.211661 4 H s + 30 1.137801 2 H s 10 -0.889841 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.407227D+00 + MO Center= 1.3D-01, -1.1D+00, 2.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.615711 2 H s 52 -3.409845 4 H s + 31 -2.140316 2 H s 51 2.008177 4 H s + 30 1.213315 2 H s 33 -1.199453 2 H s + 50 -1.138506 4 H s 53 1.094993 4 H s + 95 0.805795 6 Li px 97 -0.793751 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.194844D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.625057 8 H s 41 0.610350 3 H s + 14 0.539532 1 Li s 44 0.525636 3 H px + 151 -0.524391 8 H px 46 0.520759 3 H pz + 153 -0.520061 8 H pz 42 -0.463208 3 H s + 73 -0.443640 5 Li s 131 -0.443936 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.573107D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.927794 5 Li s 123 -0.904088 7 Li s + 153 0.623361 8 H pz 151 -0.616929 8 H px + 46 0.574802 3 H pz 44 -0.569255 3 H px + 156 -0.317340 8 H pz 154 0.314750 8 H px + 49 -0.302390 3 H pz 47 0.300381 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.612751D+00 + MO Center= 3.0D-01, 2.5D+00, 3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.404810 7 Li s 65 1.369614 5 Li s + 152 0.906764 8 H py 45 0.755016 3 H py + 14 -0.674992 1 Li s 141 -0.611311 7 Li dxx + 88 -0.604376 5 Li dzz 146 -0.588265 7 Li dzz + 83 -0.571286 5 Li dxx 144 -0.532277 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.739152D+00 + MO Center= 1.7D-01, -1.0D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.127494 2 H s 52 -1.126625 4 H s + 35 -0.743774 2 H py 55 0.744100 4 H py + 38 0.518412 2 H py 58 -0.516925 4 H py + 56 0.416827 4 H pz 34 -0.409455 2 H px + 131 0.402817 7 Li s 73 -0.396232 5 Li s + + Vector 145 Occ=0.000000D+00 E= 3.763167D+00 + MO Center= 1.6D-01, -8.5D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.082674 6 Li s 32 -0.861818 2 H s + 52 -0.842500 4 H s 10 0.718617 1 Li s + 35 0.701649 2 H py 55 0.699691 4 H py + 102 -0.594658 6 Li s 38 -0.495906 2 H py + 58 -0.492679 4 H py 14 0.475328 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.802593D+00 + MO Center= 2.3D-01, 2.7D+00, 2.5D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.660111 3 H pz 44 0.654885 3 H px + 153 0.615729 8 H pz 151 -0.610742 8 H px + 49 0.485819 3 H pz 47 -0.481828 3 H px + 156 -0.456232 8 H pz 154 0.452861 8 H px + 65 -0.251539 5 Li s 123 0.248919 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.810507D+00 + MO Center= 1.6D-01, -1.1D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.865928 2 H pz 54 -0.860968 4 H px + 32 0.720637 2 H s 52 -0.722431 4 H s + 39 -0.646076 2 H pz 57 0.641808 4 H px + 9 -0.588894 1 Li pz 7 0.576404 1 Li px + 24 0.331001 1 Li dxx 29 -0.324506 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.820319D+00 + MO Center= 1.9D-01, 2.1D+00, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973063 1 Li s 102 -0.945402 6 Li s + 45 0.902177 3 H py 152 -0.769752 8 H py + 48 -0.679905 3 H py 155 0.587714 8 H py + 7 -0.457422 1 Li px 9 -0.455040 1 Li pz + 95 -0.413900 6 Li px 97 -0.407634 6 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.830746D+00 + MO Center= 1.6D-01, -6.6D-01, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.466544 1 Li s 14 -1.267608 1 Li s + 123 1.048870 7 Li s 65 1.042242 5 Li s + 52 -0.972354 4 H s 32 -0.962837 2 H s + 54 -0.737426 4 H px 36 -0.723652 2 H pz + 102 0.603479 6 Li s 57 0.578210 4 H px + + Vector 150 Occ=0.000000D+00 E= 4.002048D+00 + MO Center= 1.5D-01, -1.1D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.947856 5 Li s 123 -0.918082 7 Li s + 34 0.819776 2 H px 56 -0.806813 4 H pz + 37 -0.798124 2 H px 59 0.785208 4 H pz + 35 -0.483551 2 H py 55 0.478874 4 H py + 38 0.473102 2 H py 58 -0.465425 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.018720D+00 + MO Center= 2.1D-01, -1.2D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.021147 6 Li s 56 0.816327 4 H pz + 34 0.799997 2 H px 59 -0.782101 4 H pz + 37 -0.768978 2 H px 65 -0.661854 5 Li s + 123 -0.605142 7 Li s 115 -0.525371 6 Li dyy + 102 -0.460038 6 Li s 98 -0.418297 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.296952D+00 + MO Center= -2.6D-01, -3.8D-01, -2.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.609544 5 Li s 123 2.613015 7 Li s + 94 2.013890 6 Li s 6 -1.974953 1 Li s + 60 -0.925074 5 Li s 118 -0.924807 7 Li s + 61 0.742469 5 Li s 119 0.742163 7 Li s + 1 0.693269 1 Li s 89 -0.692270 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.318084D+00 + MO Center= -4.1D-01, 2.4D-01, -3.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.289270 7 Li s 65 3.254699 5 Li s + 118 1.158562 7 Li s 60 -1.145698 5 Li s + 119 -0.920750 7 Li s 61 0.909782 5 Li s + 73 0.881549 5 Li s 131 -0.883879 7 Li s + 141 0.841707 7 Li dxx 88 -0.836481 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.359452D+00 + MO Center= -6.7D-01, -9.1D-01, -6.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.476913 1 Li s 65 1.639863 5 Li s + 123 1.614937 7 Li s 1 -1.264667 1 Li s + 14 1.131776 1 Li s 2 1.031080 1 Li s + 10 -0.893374 1 Li s 27 -0.874521 1 Li dyy + 24 -0.837667 1 Li dxx 29 -0.838133 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.399331D+00 + MO Center= 5.2D-01, -1.4D+00, 5.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.466191 6 Li s 6 2.240833 1 Li s + 89 -1.400654 6 Li s 90 1.189708 6 Li s + 106 -0.881750 6 Li dxx 111 -0.882583 6 Li dzz + 115 -0.861274 6 Li dyy 112 -0.840364 6 Li dxx + 117 -0.840616 6 Li dzz 109 -0.780914 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.991060D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.592124 8 H s 41 1.560373 3 H s + 14 1.449559 1 Li s 102 -1.416713 6 Li s + 47 0.949032 3 H px 154 0.945108 8 H px + 49 0.940187 3 H pz 156 0.936545 8 H pz + 44 -0.820957 3 H px 151 -0.818969 8 H px alpha - beta orbital overlaps @@ -81441,77 +127494,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.675 0.916 0.698 + overlap 0.980 0.980 0.999 0.999 1.000 0.997 0.999 0.670 0.916 0.689 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.914 0.879 0.752 0.948 0.946 0.922 0.545 0.691 0.783 0.656 + overlap 0.913 0.883 0.752 0.945 0.948 0.923 0.541 0.676 0.785 0.651 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.679 0.624 0.885 0.763 0.649 0.760 0.517 0.741 0.831 0.953 + overlap 0.660 0.616 0.880 0.758 0.628 0.755 0.485 0.731 0.815 0.960 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 34 35 36 38 40 37 39 - overlap 0.926 0.958 0.914 0.945 0.846 0.864 0.806 0.835 0.901 0.889 + beta 32 31 33 34 35 36 37 40 38 39 + overlap 0.662 0.683 0.912 0.948 0.818 0.828 0.758 0.849 0.799 0.904 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 45 47 48 49 52 - overlap 0.953 0.904 0.826 0.967 0.807 0.647 0.829 0.666 0.844 0.877 + beta 41 42 43 44 46 45 47 45 49 52 + overlap 0.953 0.903 0.835 0.965 0.831 0.625 0.842 0.676 0.834 0.869 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 53 54 55 59 56 57 58 60 - overlap 0.720 0.804 0.793 0.882 0.855 0.707 0.715 0.799 0.813 0.937 + beta 51 50 53 54 55 56 56 57 59 60 + overlap 0.751 0.798 0.815 0.857 0.799 0.691 0.693 0.838 0.861 0.934 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.886 0.962 0.882 0.954 0.987 0.986 0.945 0.951 0.699 0.764 + beta 61 62 63 64 66 65 67 68 70 70 + overlap 0.882 0.961 0.879 0.953 0.986 0.985 0.941 0.947 0.680 0.707 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.915 0.992 0.984 0.990 0.905 0.884 0.906 0.974 0.880 0.882 + overlap 0.907 0.992 0.983 0.989 0.922 0.901 0.913 0.974 0.891 0.890 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 84 85 83 86 87 88 89 90 - overlap 0.971 0.850 0.781 0.970 0.784 0.793 0.756 0.844 0.942 0.849 + overlap 0.973 0.854 0.774 0.959 0.775 0.837 0.806 0.745 0.860 0.832 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 96 95 97 99 98 101 - overlap 0.979 0.766 0.971 0.726 0.766 0.770 0.997 0.993 0.985 0.990 + beta 92 91 93 94 96 95 97 99 98 100 + overlap 0.905 0.737 0.672 0.866 0.987 0.991 0.997 0.993 0.986 0.993 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.983 0.998 0.995 0.999 0.995 0.996 0.998 0.996 0.997 0.998 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.987 0.998 0.995 0.998 0.996 0.996 0.999 0.996 0.998 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 119 115 117 118 119 116 121 - overlap 0.997 0.944 0.959 0.608 0.784 0.802 0.956 0.704 0.851 0.774 + overlap 0.997 0.949 0.963 0.594 0.773 0.788 0.954 0.683 0.849 0.712 alpha 121 122 123 124 125 126 127 128 129 130 - beta 122 123 120 126 125 124 127 128 130 129 - overlap 0.819 0.817 0.852 0.838 0.729 0.846 0.927 0.967 0.999 0.995 + beta 123 122 120 125 126 124 127 128 130 129 + overlap 0.757 0.701 0.792 0.865 0.904 0.993 0.929 0.966 0.999 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.997 0.987 0.956 0.955 0.941 0.952 0.997 0.996 1.000 1.000 + overlap 0.997 0.987 0.958 0.958 0.941 0.952 0.996 0.995 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.999 0.862 0.861 0.737 0.737 1.000 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 0.999 0.999 0.999 0.999 0.998 0.998 0.982 0.981 1.000 alpha 151 152 153 154 155 156 @@ -81521,18 +127574,18 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7545 (Exact = 0.7500) + = 0.7544 (Exact = 0.7500) center of mass -------------- - x = -0.29857134 y = -0.84112574 z = -0.30175878 + x = -0.29306560 y = -0.84015097 z = -0.29626536 moments of inertia (a.u.) ------------------ - 406.824389683933 10.377483656563 125.157407095971 - 10.377483656563 493.947722986211 11.548579427234 - 125.157407095971 11.548579427234 401.276682241217 + 405.001355121458 10.131241213899 123.943780025118 + 10.131241213899 491.073586149265 11.288520099515 + 123.943780025118 11.288520099515 399.499202376065 Multipole analysis of the density --------------------------------- @@ -81541,18 +127594,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.564915 3.170278 0.553461 -3.158824 - 1 0 1 0 -0.733465 3.644715 3.716479 -8.094658 - 1 0 0 1 0.572162 3.193966 0.565784 -3.187588 + 1 1 0 0 0.593572 3.152747 0.540825 -3.100001 + 1 0 1 0 -0.746582 3.632385 3.705277 -8.084244 + 1 0 0 1 0.599637 3.175313 0.553221 -3.128897 - 2 2 0 0 -2.268091 -65.299829 -48.135435 111.167173 - 2 1 1 0 -0.080936 -0.607641 -0.558910 1.085615 - 2 1 0 1 -11.441858 20.945815 23.935246 -56.322919 - 2 0 2 0 -8.275430 -63.672355 -57.226451 112.623377 - 2 0 1 1 -0.158674 -0.440897 -0.448774 0.730997 - 2 0 0 2 -1.877978 -66.453844 -49.090756 113.666622 + 2 2 0 0 -2.395145 -65.011144 -47.826538 110.442538 + 2 1 1 0 -0.096758 -0.633543 -0.569775 1.106560 + 2 1 0 1 -11.358802 20.719375 23.701966 -55.780143 + 2 0 2 0 -8.190177 -63.391303 -56.907591 112.108718 + 2 0 1 1 -0.173117 -0.469083 -0.461628 0.757594 + 2 0 0 2 -2.003563 -66.150638 -48.773219 112.920294 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 26.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -81568,30 +127681,30 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.027446 -2.705044 -2.017131 0.000754 -0.001157 0.000758 - 2 h -1.712110 -2.156506 2.389819 0.000852 0.002602 -0.000015 - 3 h -0.071128 5.211126 -0.043656 -0.000282 -0.000839 -0.000297 - 4 h 2.380133 -2.136950 -1.740355 -0.000080 0.002204 0.001486 - 5 li 2.765102 0.498973 -4.341862 0.000113 -0.000407 0.002256 - 6 li 1.938154 -2.970611 1.895074 -0.003492 0.000045 -0.003668 - 7 li -4.278604 0.458319 2.842763 0.002665 -0.000789 0.000011 - 8 h 1.052663 5.142762 1.070074 -0.000529 -0.001658 -0.000531 + 1 li -2.029194 -2.709473 -2.018733 0.000791 -0.001255 0.000794 + 2 h -1.705861 -2.138044 2.365035 0.000711 0.002946 -0.000257 + 3 h -0.084026 5.192570 -0.056376 -0.003491 -0.000610 -0.003476 + 4 h 2.355477 -2.118546 -1.733900 -0.000329 0.002536 0.001354 + 5 li 2.767879 0.503126 -4.315184 0.000116 -0.000677 0.002553 + 6 li 1.939940 -2.969529 1.896893 -0.003444 0.000036 -0.003611 + 7 li -4.252007 0.462720 2.845213 0.002973 -0.001071 0.000002 + 8 h 1.054556 5.119245 1.071779 0.002673 -0.001905 0.002642 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.26 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 5.26 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -29.70015195 -1.9D-03 0.00367 0.00158 0.07978 0.16080 1446.0 +@ 18 -29.69980337 -1.8D-03 0.00361 0.00209 0.08122 0.15573 95.9 - Limiting step in negative mode 1 eval=-2.5D-04 grad=-3.1D-03 step= 9.0D-02 - Restricting large step in mode 2 eval= 4.1D-03 step=-6.6D-01 new=-3.0D-01 + Limiting step in negative mode 1 eval=-1.5D-04 grad=-3.1D-03 step= 9.0D-02 + Restricting large step in mode 2 eval= 2.5D-03 step=-1.3D+00 new=-3.0D-01 NWChem DFT Module ----------------- @@ -81624,9 +127737,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -81650,7 +127763,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -81662,1964 +127775,3187 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1403.5 - Time prior to 1st pass: 1403.5 + Time after variat. SCF: 96.1 + Time prior to 1st pass: 96.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.6995773028 -4.68D+01 2.13D-03 7.20D-04 1407.6 - 5.01D-04 6.90D-04 - d= 0,ls=0.0,diis 2 -29.6999154306 -3.38D-04 8.04D-04 3.35D-04 1411.7 - 2.01D-04 2.99D-04 - d= 0,ls=0.0,diis 3 -29.7003218199 -4.06D-04 6.32D-04 3.25D-05 1415.8 - 9.44D-05 3.22D-05 - d= 0,ls=0.0,diis 4 -29.7003747044 -5.29D-05 9.46D-05 1.30D-06 1420.0 - 1.94D-05 8.05D-07 - d= 0,ls=0.0,diis 5 -29.7003763568 -1.65D-06 7.44D-05 2.07D-07 1424.1 - 7.61D-06 9.80D-08 - d= 0,ls=0.0,diis 6 -29.7003761704 1.86D-07 3.07D-05 2.51D-07 1428.1 - 3.45D-06 1.14D-07 - d= 0,ls=0.0,diis 7 -29.7003768189 -6.48D-07 1.55D-05 1.06D-08 1432.2 - 1.88D-06 4.94D-09 - d= 0,ls=0.0,diis 8 -29.7003768446 -2.57D-08 5.40D-06 9.28D-10 1436.3 - 6.12D-07 5.71D-10 + d= 0,ls=0.0,diis 1 -29.6992785566 -4.68D+01 2.07D-03 7.10D-04 96.3 + 4.79D-04 6.84D-04 + d= 0,ls=0.0,diis 2 -29.6995911008 -3.13D-04 8.79D-04 3.59D-04 96.5 + 2.13D-04 3.21D-04 + d= 0,ls=0.0,diis 3 -29.7000396418 -4.49D-04 6.37D-04 3.12D-05 96.8 + 9.34D-05 3.12D-05 + d= 0,ls=0.0,diis 4 -29.7000906487 -5.10D-05 1.00D-04 1.44D-06 97.0 + 2.01D-05 9.11D-07 + d= 0,ls=0.0,diis 5 -29.7000922713 -1.62D-06 7.69D-05 3.03D-07 97.2 + 7.82D-06 1.41D-07 + d= 0,ls=0.0,diis 6 -29.7000920960 1.75D-07 3.63D-05 3.40D-07 97.5 + 4.20D-06 1.56D-07 + d= 0,ls=0.0,diis 7 -29.7000929913 -8.95D-07 1.60D-05 7.57D-09 97.7 + 1.98D-06 3.87D-09 + d= 0,ls=0.0,diis 8 -29.7000930090 -1.76D-08 4.80D-06 8.93D-10 97.9 + 6.36D-07 6.07D-10 - Total DFT energy = -29.700376844598 - One electron energy = -72.897929738358 - Coulomb energy = 31.947828018929 - Exchange-Corr. energy = -5.828210096163 - Nuclear repulsion energy = 17.077934970993 + Total DFT energy = -29.700093008995 + One electron energy = -72.981293249295 + Coulomb energy = 31.991102072165 + Exchange-Corr. energy = -5.829124882375 + Nuclear repulsion energy = 17.119223050509 - Numeric. integr. density = 15.000005054935 + Numeric. integr. density = 15.000006013255 - Total iterative time = 32.8s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783173D+00 - MO Center= -1.2D+00, 3.1D-01, 4.5D-01, r^2= 6.2D+00 + Vector 1 Occ=1.000000D+00 E=-1.783142D+00 + MO Center= 1.4D+00, 3.3D-01, -2.3D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.497059 7 Li s 119 0.368670 7 Li s - 60 0.313029 5 Li s 61 0.231949 5 Li s + 60 0.580907 5 Li s 61 0.430931 5 Li s + 65 0.093188 5 Li s 118 0.087143 7 Li s + 119 0.064305 7 Li s 83 -0.036638 5 Li dxx + 86 -0.036684 5 Li dyy 88 -0.036422 5 Li dzz + 131 0.030253 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.783171D+00 - MO Center= 4.3D-01, 3.2D-01, -1.2D+00, r^2= 6.2D+00 + Vector 2 Occ=1.000000D+00 E=-1.783134D+00 + MO Center= -2.2D+00, 3.1D-01, 1.5D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.497026 5 Li s 61 0.368983 5 Li s - 118 -0.312934 7 Li s 119 -0.232541 7 Li s + 118 0.580870 7 Li s 119 0.431080 7 Li s + 123 0.092051 7 Li s 60 -0.087051 5 Li s + 61 -0.064943 5 Li s 73 0.037671 5 Li s + 144 -0.036410 7 Li dyy 146 -0.036202 7 Li dzz + 141 -0.035990 7 Li dxx 131 -0.029941 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761865D+00 - MO Center= 1.1D+00, -1.6D+00, 1.1D+00, r^2= 1.6D-01 + Vector 3 Occ=1.000000D+00 E=-1.761036D+00 + MO Center= 1.1D+00, -1.6D+00, 1.1D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586616 6 Li s 90 0.434887 6 Li s + 89 0.585972 6 Li s 90 0.434462 6 Li s + 94 0.085724 6 Li s 112 -0.038758 6 Li dxx + 117 -0.038781 6 Li dzz 1 0.038166 1 Li s + 115 -0.035208 6 Li dyy 102 -0.030170 6 Li s + 2 0.029330 1 Li s 98 0.025491 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.760474D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.6D-01 + Vector 4 Occ=1.000000D+00 E=-1.760033D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587480 1 Li s 2 0.431386 1 Li s + 1 0.586864 1 Li s 2 0.430873 1 Li s + 6 0.110716 1 Li s 24 -0.047032 1 Li dxx + 29 -0.047011 1 Li dzz 27 -0.045102 1 Li dyy + 10 0.038927 1 Li s 89 -0.038443 6 Li s + 14 -0.028961 1 Li s 90 -0.028056 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.793072D-01 + Vector 5 Occ=1.000000D+00 E=-3.798241D-01 MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245831 8 H s 41 0.243718 3 H s - 42 0.206338 3 H s 149 0.186361 8 H s - 40 0.180185 3 H s 147 0.179751 8 H s + 148 0.245763 8 H s 41 0.243824 3 H s + 42 0.206268 3 H s 149 0.185791 8 H s + 40 0.180342 3 H s 147 0.179890 8 H s + 14 -0.129328 1 Li s 131 0.087620 7 Li s + 73 0.087177 5 Li s 43 -0.047441 3 H s - Vector 6 Occ=1.000000D+00 E=-2.881494D-01 - MO Center= 7.3D-02, -1.1D+00, 8.8D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.886692D-01 + MO Center= 7.4D-02, -1.1D+00, 8.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241456 2 H s 52 0.238943 4 H s - 94 0.232696 6 Li s 6 0.185277 1 Li s - 31 0.168910 2 H s 51 0.167269 4 H s + 32 0.243007 2 H s 52 0.240428 4 H s + 94 0.231346 6 Li s 6 0.186025 1 Li s + 31 0.169274 2 H s 51 0.167577 4 H s + 123 0.115563 7 Li s 65 0.114144 5 Li s + 30 0.112605 2 H s 50 0.111474 4 H s - Vector 7 Occ=1.000000D+00 E=-2.549104D-01 + Vector 7 Occ=1.000000D+00 E=-2.543515D-01 MO Center= 1.3D-01, -1.1D+00, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.296971 4 H s 32 0.294949 2 H s - 51 -0.189481 4 H s 31 0.188242 2 H s - 65 -0.152002 5 Li s 123 0.150834 7 Li s + 52 -0.299096 4 H s 32 0.296958 2 H s + 51 -0.189560 4 H s 31 0.188289 2 H s + 65 -0.151625 5 Li s 123 0.150446 7 Li s + 50 -0.124087 4 H s 30 0.123197 2 H s + 97 0.061252 6 Li pz 95 -0.059994 6 Li px - Vector 8 Occ=1.000000D+00 E=-1.638176D-01 - MO Center= -1.3D+00, 4.9D-02, -1.3D+00, r^2= 8.8D+00 + Vector 8 Occ=1.000000D+00 E=-1.637744D-01 + MO Center= -1.3D+00, 4.2D-02, -1.3D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.570707 1 Li s 102 -0.531076 6 Li s - 10 0.451786 1 Li s 65 0.202652 5 Li s - 123 0.197348 7 Li s 6 0.195704 1 Li s - 98 -0.176953 6 Li s 94 -0.150945 6 Li s + 14 0.577488 1 Li s 102 -0.532724 6 Li s + 10 0.449311 1 Li s 65 0.203888 5 Li s + 123 0.198401 7 Li s 6 0.193968 1 Li s + 98 -0.177343 6 Li s 94 -0.151255 6 Li s + 69 0.143627 5 Li s 127 0.142381 7 Li s - Vector 9 Occ=0.000000D+00 E=-1.415789D-01 - MO Center= -9.7D-01, 8.2D-01, -9.1D-01, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.415586D-01 + MO Center= -9.8D-01, 8.1D-01, -9.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469624 5 Li s 131 -0.470112 7 Li s - 127 -0.434759 7 Li s 69 0.429530 5 Li s - 65 0.290953 5 Li s 123 -0.290571 7 Li s - 33 0.154983 2 H s 124 0.154232 7 Li px - 53 -0.152833 4 H s 68 -0.151825 5 Li pz + 73 0.470451 5 Li s 131 -0.471194 7 Li s + 127 -0.434498 7 Li s 69 0.429188 5 Li s + 65 0.291516 5 Li s 123 -0.291138 7 Li s + 33 0.158725 2 H s 53 -0.156657 4 H s + 124 0.155358 7 Li px 68 -0.152980 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.311366D-01 - MO Center= 5.2D-01, 3.0D-01, 5.4D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.310329D-01 + MO Center= 5.2D-01, 2.9D-01, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.838198 6 Li s 14 -0.558263 1 Li s - 127 0.360141 7 Li s 69 0.356449 5 Li s - 6 -0.225382 1 Li s 94 0.224025 6 Li s - 43 -0.202871 3 H s 130 0.177707 7 Li pz - 70 0.173096 5 Li px 65 0.170154 5 Li s + 102 0.837072 6 Li s 14 -0.554855 1 Li s + 127 0.361052 7 Li s 69 0.357056 5 Li s + 94 0.228765 6 Li s 6 -0.222491 1 Li s + 43 -0.201742 3 H s 130 0.177415 7 Li pz + 70 0.172646 5 Li px 65 0.168826 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.207289D-01 - MO Center= -1.6D-01, -2.6D+00, -1.7D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.210853D-01 + MO Center= -1.5D-01, -2.6D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.364541 1 Li s 73 -0.879420 5 Li s - 131 -0.866976 7 Li s 102 0.720044 6 Li s - 98 0.473256 6 Li s 33 -0.280243 2 H s - 53 -0.279560 4 H s 10 0.274305 1 Li s - 16 0.212489 1 Li py 12 -0.177718 1 Li py + 14 1.353654 1 Li s 73 -0.872083 5 Li s + 131 -0.860051 7 Li s 102 0.706366 6 Li s + 98 0.497652 6 Li s 33 -0.291122 2 H s + 53 -0.290959 4 H s 10 0.270736 1 Li s + 16 0.210508 1 Li py 12 -0.175551 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.114670D-01 - MO Center= 4.1D-01, 1.7D-01, 3.7D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.112953D-01 + MO Center= 4.1D-01, 1.8D-01, 3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.231954 7 Li s 73 1.215647 5 Li s - 53 -0.413672 4 H s 33 0.410269 2 H s - 70 0.321732 5 Li px 130 -0.319867 7 Li pz - 17 0.288446 1 Li pz 15 -0.282174 1 Li px - 127 -0.278834 7 Li s 69 0.274391 5 Li s + 131 -1.254906 7 Li s 73 1.239000 5 Li s + 53 -0.421596 4 H s 33 0.418432 2 H s + 70 0.320716 5 Li px 130 -0.318789 7 Li pz + 17 0.293129 1 Li pz 15 -0.286302 1 Li px + 127 -0.279831 7 Li s 69 0.275265 5 Li s - Vector 13 Occ=0.000000D+00 E=-1.092447D-01 - MO Center= 6.6D-01, -5.9D-01, 6.5D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.089715D-01 + MO Center= 6.5D-01, -6.1D-01, 6.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.350450 6 Li s 14 -1.513252 1 Li s - 73 -0.428387 5 Li s 131 -0.426583 7 Li s - 10 0.328291 1 Li s 99 0.298219 6 Li px - 101 0.296324 6 Li pz 15 -0.286639 1 Li px - 17 -0.284355 1 Li pz 103 -0.274909 6 Li px + 102 2.373344 6 Li s 14 -1.554377 1 Li s + 73 -0.419380 5 Li s 131 -0.419802 7 Li s + 10 0.323843 1 Li s 99 0.304713 6 Li px + 101 0.302499 6 Li pz 15 -0.293204 1 Li px + 17 -0.290433 1 Li pz 103 -0.278092 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.791764D-02 - MO Center= 7.3D-01, -2.3D-01, 7.0D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.799246D-02 + MO Center= 7.1D-01, -2.4D-01, 6.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.356705 1 Li s 102 -1.603638 6 Li s - 150 -1.044876 8 H s 43 0.906671 3 H s - 73 -0.494740 5 Li s 98 0.476186 6 Li s - 131 -0.464939 7 Li s 104 -0.443505 6 Li py - 100 -0.415658 6 Li py 15 0.362491 1 Li px + 14 2.302681 1 Li s 102 -1.568315 6 Li s + 150 -1.038697 8 H s 43 0.901483 3 H s + 73 -0.486740 5 Li s 98 0.484615 6 Li s + 131 -0.456051 7 Li s 104 -0.438447 6 Li py + 100 -0.418616 6 Li py 15 0.354486 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.168493D-02 - MO Center= -2.4D-01, -1.3D+00, -2.2D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.174733D-02 + MO Center= -2.3D-01, -1.3D+00, -2.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.648032 7 Li s 73 0.639447 5 Li s - 33 0.398709 2 H s 129 0.395944 7 Li py - 53 -0.391097 4 H s 71 -0.386286 5 Li py - 101 -0.352258 6 Li pz 69 -0.349015 5 Li s - 99 0.349721 6 Li px 127 0.350569 7 Li s + 131 -0.648826 7 Li s 73 0.639505 5 Li s + 33 0.411574 2 H s 53 -0.404146 4 H s + 129 0.394429 7 Li py 71 -0.384774 5 Li py + 101 -0.361533 6 Li pz 99 0.358865 6 Li px + 127 0.352701 7 Li s 69 -0.350893 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.687779D-02 - MO Center= 2.2D-02, 1.8D+00, 3.6D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.687055D-02 + MO Center= 1.6D-02, 1.8D+00, 3.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.708166 1 Li s 131 -1.117321 7 Li s - 73 -1.095653 5 Li s 150 -0.804675 8 H s - 10 -0.757918 1 Li s 127 0.626806 7 Li s - 69 0.617798 5 Li s 43 0.545125 3 H s - 16 0.525912 1 Li py 129 -0.461795 7 Li py + 14 1.643307 1 Li s 131 -1.125375 7 Li s + 73 -1.103007 5 Li s 150 -0.806405 8 H s + 10 -0.784943 1 Li s 127 0.629338 7 Li s + 69 0.620259 5 Li s 43 0.542470 3 H s + 16 0.522846 1 Li py 98 0.462021 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.623783D-02 + Vector 17 Occ=0.000000D+00 E=-7.609270D-02 MO Center= -7.2D-01, -4.6D-01, -7.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.753853 1 Li s 131 -2.021100 7 Li s - 73 -1.973709 5 Li s 33 -1.235792 2 H s - 53 -1.236407 4 H s 127 0.828447 7 Li s - 69 0.810499 5 Li s 150 -0.682193 8 H s - 128 0.640691 7 Li px 134 0.639038 7 Li pz + 14 3.596587 1 Li s 131 -1.974406 7 Li s + 73 -1.924140 5 Li s 33 -1.256034 2 H s + 53 -1.258323 4 H s 127 0.830406 7 Li s + 69 0.812392 5 Li s 150 -0.690419 8 H s + 128 0.644224 7 Li px 72 0.637102 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.365225D-02 - MO Center= -2.6D-01, -1.3D+00, -3.0D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.354712D-02 + MO Center= -3.3D-01, -1.3D+00, -3.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.046083 1 Li s 102 -4.763013 6 Li s - 131 -2.804412 7 Li s 73 -2.760839 5 Li s - 98 1.149831 6 Li s 17 0.806811 1 Li pz - 15 0.799309 1 Li px 105 0.753694 6 Li pz - 103 0.734139 6 Li px 150 -0.705701 8 H s + 14 10.348675 1 Li s 102 -4.977931 6 Li s + 131 -2.837061 7 Li s 73 -2.784570 5 Li s + 98 1.118625 6 Li s 17 0.830759 1 Li pz + 15 0.822008 1 Li px 105 0.786900 6 Li pz + 103 0.767617 6 Li px 150 -0.739329 8 H s - Vector 19 Occ=0.000000D+00 E=-7.273145D-02 - MO Center= 3.4D-01, -4.8D-01, 4.0D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.260257D-02 + MO Center= 3.2D-01, -4.7D-01, 3.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.391562 4 H s 33 1.375495 2 H s - 69 0.762292 5 Li s 127 -0.764613 7 Li s - 72 0.655818 5 Li pz 103 0.657049 6 Li px - 101 -0.640603 6 Li pz 128 -0.638857 7 Li px - 99 0.620120 6 Li px 105 -0.611520 6 Li pz + 53 -1.408801 4 H s 33 1.393316 2 H s + 127 -0.776827 7 Li s 69 0.772365 5 Li s + 103 0.664646 6 Li px 72 0.657454 5 Li pz + 73 -0.659766 5 Li s 101 -0.646882 6 Li pz + 128 -0.639667 7 Li px 99 0.627232 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.060360D-02 - MO Center= -1.2D+00, 4.7D-01, -1.2D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.052705D-02 + MO Center= -1.2D+00, 3.7D-01, -1.2D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.493533 6 Li s 73 -2.501374 5 Li s - 131 -2.488684 7 Li s 14 -2.048518 1 Li s - 43 -1.119148 3 H s 150 1.097264 8 H s - 104 1.005081 6 Li py 98 0.939871 6 Li s - 103 -0.744095 6 Li px 105 -0.744989 6 Li pz + 102 5.184133 6 Li s 73 -2.567410 5 Li s + 131 -2.552127 7 Li s 14 -1.645531 1 Li s + 43 -1.107130 3 H s 150 1.076737 8 H s + 98 0.959957 6 Li s 104 0.959012 6 Li py + 105 -0.704408 6 Li pz 103 -0.700413 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.659483D-02 - MO Center= -3.2D-01, -1.9D+00, -3.0D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.653007D-02 + MO Center= -2.7D-01, -1.9D+00, -2.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.651402 6 Li s 14 -2.656481 1 Li s - 10 -1.427515 1 Li s 104 1.226824 6 Li py - 16 -1.183978 1 Li py 134 -0.712483 7 Li pz - 150 0.709897 8 H s 74 -0.684849 5 Li px - 43 -0.680131 3 H s 70 -0.614442 5 Li px + 102 3.842882 6 Li s 14 -2.423157 1 Li s + 10 -1.406237 1 Li s 104 1.266950 6 Li py + 16 -1.161192 1 Li py 150 0.745318 8 H s + 43 -0.712551 3 H s 134 -0.676669 7 Li pz + 74 -0.647862 5 Li px 70 -0.623892 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.556841D-02 - MO Center= -1.3D+00, 2.2D+00, -1.3D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.546129D-02 + MO Center= -1.4D+00, 2.1D+00, -1.3D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.447918 5 Li s 131 -1.338538 7 Li s - 127 1.253011 7 Li s 69 -1.246440 5 Li s - 133 -0.647240 7 Li py 17 -0.625410 1 Li pz - 75 0.619005 5 Li py 15 0.610289 1 Li px - 74 -0.499067 5 Li px 129 -0.468301 7 Li py + 73 1.611464 5 Li s 131 -1.514272 7 Li s + 69 -1.258751 5 Li s 127 1.264613 7 Li s + 133 -0.611752 7 Li py 17 -0.592743 1 Li pz + 75 0.584597 5 Li py 15 0.579111 1 Li px + 74 -0.538345 5 Li px 129 -0.473976 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.314037D-02 - MO Center= 1.9D-01, 2.9D-01, 1.9D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.305989D-02 + MO Center= 1.9D-01, 2.7D-01, 2.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.588495 6 Li px 105 -1.567364 6 Li pz - 76 -1.248027 5 Li pz 17 1.234268 1 Li pz - 132 1.206093 7 Li px 15 -1.160772 1 Li px - 73 -1.111576 5 Li s 134 1.041794 7 Li pz - 74 -0.994133 5 Li px 99 0.833947 6 Li px + 103 1.572690 6 Li px 105 -1.558166 6 Li pz + 76 -1.261156 5 Li pz 73 -1.225324 5 Li s + 132 1.221873 7 Li px 17 1.206844 1 Li pz + 15 -1.140534 1 Li px 134 0.993314 7 Li pz + 74 -0.948446 5 Li px 131 0.940647 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.167608D-02 - MO Center= 1.3D+00, 6.2D-01, 1.3D+00, r^2= 5.1D+01 + Vector 24 Occ=0.000000D+00 E=-6.141806D-02 + MO Center= 1.3D+00, 6.1D-01, 1.3D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.387196 1 Li s 131 -7.315476 7 Li s - 73 -7.257971 5 Li s 10 3.633176 1 Li s - 132 -1.613654 7 Li px 76 -1.557201 5 Li pz - 15 1.436782 1 Li px 74 1.427859 5 Li px - 134 1.419664 7 Li pz 17 1.325147 1 Li pz + 14 14.846243 1 Li s 131 -7.272192 7 Li s + 73 -7.213097 5 Li s 10 3.692544 1 Li s + 132 -1.606894 7 Li px 76 -1.550617 5 Li pz + 74 1.394782 5 Li px 134 1.389847 7 Li pz + 15 1.353471 1 Li px 17 1.242728 1 Li pz - Vector 25 Occ=0.000000D+00 E=-5.801628D-02 - MO Center= 2.8D-01, -9.6D-01, 2.6D-01, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.765297D-02 + MO Center= 1.7D-01, -1.0D+00, 1.6D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.768232 6 Li s 98 2.439922 6 Li s - 14 -2.374385 1 Li s 53 -1.246551 4 H s - 33 -1.239445 2 H s 103 -1.064445 6 Li px - 105 -1.056840 6 Li pz 104 0.988450 6 Li py - 10 0.977628 1 Li s 69 -0.968549 5 Li s + 102 2.487172 6 Li s 98 2.466367 6 Li s + 14 -1.439122 1 Li s 53 -1.304451 4 H s + 33 -1.296580 2 H s 10 1.110860 1 Li s + 69 -1.002893 5 Li s 127 -1.003099 7 Li s + 104 0.989262 6 Li py 76 -0.889176 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.600378D-02 + Vector 26 Occ=0.000000D+00 E=-5.585353D-02 MO Center= -9.6D-01, -2.1D+00, -1.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.909021 1 Li px 17 -2.786868 1 Li pz - 131 2.155648 7 Li s 73 -1.537984 5 Li s - 105 1.404040 6 Li pz 103 -1.191842 6 Li px - 76 0.787376 5 Li pz 102 -0.704770 6 Li s - 132 -0.675214 7 Li px 72 0.541029 5 Li pz + 15 2.991763 1 Li px 17 -2.859653 1 Li pz + 131 2.646544 7 Li s 73 -1.966240 5 Li s + 105 1.361366 6 Li pz 103 -1.127807 6 Li px + 102 -0.775658 6 Li s 76 0.712988 5 Li pz + 132 -0.588033 7 Li px 72 0.526051 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.532578D-02 - MO Center= -6.2D-01, -4.1D-01, -5.1D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.521897D-02 + MO Center= -5.8D-01, -3.3D-01, -4.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.012633 6 Li s 73 -6.822718 5 Li s - 131 -6.692835 7 Li s 14 -4.440504 1 Li s - 103 -2.755603 6 Li px 105 -2.580931 6 Li pz - 17 -2.405805 1 Li pz 43 -2.301845 3 H s - 150 2.240429 8 H s 15 -2.169523 1 Li px + 102 18.020578 6 Li s 73 -6.923164 5 Li s + 131 -6.744496 7 Li s 14 -4.291438 1 Li s + 103 -2.776123 6 Li px 105 -2.596082 6 Li pz + 17 -2.376689 1 Li pz 43 -2.341618 3 H s + 150 2.283193 8 H s 15 -2.113119 1 Li px - Vector 28 Occ=0.000000D+00 E=-5.164573D-02 - MO Center= -9.2D-03, -1.5D+00, -3.2D-02, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.149824D-02 + MO Center= -3.8D-03, -1.5D+00, -2.8D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.873131 6 Li s 73 -4.008662 5 Li s - 131 -4.022032 7 Li s 16 2.042192 1 Li py - 103 -1.819414 6 Li px 105 -1.777865 6 Li pz - 104 1.692767 6 Li py 15 -1.370579 1 Li px - 17 -1.335983 1 Li pz 14 -1.237167 1 Li s + 102 9.528658 6 Li s 131 -4.011256 7 Li s + 73 -3.989985 5 Li s 16 2.029030 1 Li py + 103 -1.742283 6 Li px 105 -1.701364 6 Li pz + 104 1.664210 6 Li py 15 -1.328573 1 Li px + 17 -1.293047 1 Li pz 98 1.081815 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.777110D-02 - MO Center= -1.7D+00, -1.3D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.767418D-02 + MO Center= -1.6D+00, -1.4D+00, -1.6D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.518106 1 Li s 73 -6.915715 5 Li s - 131 -6.914288 7 Li s 102 4.939158 6 Li s - 16 2.563017 1 Li py 15 2.216758 1 Li px - 17 2.184222 1 Li pz 76 -1.838056 5 Li pz - 132 -1.840713 7 Li px 33 -1.252663 2 H s + 14 9.723385 1 Li s 73 -6.934434 5 Li s + 131 -6.942947 7 Li s 102 4.783947 6 Li s + 16 2.591649 1 Li py 15 2.211858 1 Li px + 17 2.180527 1 Li pz 76 -1.821845 5 Li pz + 132 -1.826168 7 Li px 33 -1.296756 2 H s - Vector 30 Occ=0.000000D+00 E=-4.653243D-02 - MO Center= -7.3D-02, -1.1D+00, -9.2D-02, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.622954D-02 + MO Center= -4.0D-02, -1.1D+00, -5.9D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.122795 7 Li s 73 2.048639 5 Li s - 134 1.384371 7 Li pz 74 -1.354815 5 Li px - 76 1.129115 5 Li pz 132 -1.100368 7 Li px - 133 -1.058786 7 Li py 75 1.047029 5 Li py - 69 -0.619729 5 Li s 127 0.620155 7 Li s + 131 -1.311576 7 Li s 73 1.237410 5 Li s + 134 1.225435 7 Li pz 74 -1.197486 5 Li px + 133 -1.178576 7 Li py 75 1.168836 5 Li py + 76 1.018857 5 Li pz 132 -0.991615 7 Li px + 69 -0.664698 5 Li s 127 0.666382 7 Li s - Vector 31 Occ=0.000000D+00 E=-4.105948D-02 - MO Center= -4.7D-01, -1.1D+00, -4.5D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.087607D-02 + MO Center= -4.5D-01, -1.1D+00, -4.4D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.242331 7 Li s 73 21.439700 5 Li s - 17 6.517932 1 Li pz 15 -6.450110 1 Li px - 134 3.988753 7 Li pz 74 -3.837292 5 Li px - 133 3.628453 7 Li py 75 -3.515004 5 Li py - 127 -2.744660 7 Li s 69 2.724058 5 Li s + 131 -22.038528 7 Li s 73 21.301333 5 Li s + 17 6.395514 1 Li pz 15 -6.326886 1 Li px + 134 3.961254 7 Li pz 74 -3.818869 5 Li px + 133 3.578819 7 Li py 75 -3.475855 5 Li py + 127 -2.804447 7 Li s 69 2.782262 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.992811D-02 - MO Center= 2.2D-01, -3.5D-01, 1.8D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.953132D-02 + MO Center= 1.9D-01, -2.8D-01, 1.5D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.372659 1 Li s 73 -19.205903 5 Li s - 131 -18.094211 7 Li s 102 16.630546 6 Li s - 75 3.430457 5 Li py 133 3.223899 7 Li py - 16 3.089755 1 Li py 76 -2.973246 5 Li pz - 74 2.927958 5 Li px 132 -2.828002 7 Li px + 14 21.891795 1 Li s 73 -18.833030 5 Li s + 131 -17.814675 7 Li s 102 15.444362 6 Li s + 75 3.407554 5 Li py 133 3.217514 7 Li py + 16 3.044464 1 Li py 76 -2.901009 5 Li pz + 74 2.871396 5 Li px 132 -2.761929 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.309210D-02 - MO Center= -9.7D-01, -7.6D-01, -9.8D-01, r^2= 8.8D+01 + Vector 33 Occ=0.000000D+00 E=-3.260771D-02 + MO Center= -1.1D+00, -7.4D-01, -1.1D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.364576 1 Li s 102 -26.355180 6 Li s - 131 -7.702946 7 Li s 73 -7.421568 5 Li s - 16 6.058316 1 Li py 17 4.058192 1 Li pz - 15 4.035439 1 Li px 74 3.547679 5 Li px - 134 3.554282 7 Li pz 103 3.357025 6 Li px + 14 41.269424 1 Li s 102 -24.796615 6 Li s + 131 -7.940623 7 Li s 73 -7.633972 5 Li s + 16 6.066356 1 Li py 17 3.877670 1 Li pz + 15 3.855187 1 Li px 74 3.524301 5 Li px + 134 3.530185 7 Li pz 105 3.095161 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.129725D-02 + Vector 34 Occ=0.000000D+00 E=-3.087809D-02 MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.183061 6 Li px 105 -4.160778 6 Li pz - 74 -2.515938 5 Li px 134 2.525641 7 Li pz - 131 1.776877 7 Li s 17 1.642331 1 Li pz - 73 -1.623652 5 Li s 15 -1.585646 1 Li px - 101 1.372184 6 Li pz 99 -1.346745 6 Li px + 103 4.254630 6 Li px 105 -4.236218 6 Li pz + 131 2.600882 7 Li s 73 -2.455035 5 Li s + 134 2.409971 7 Li pz 74 -2.395027 5 Li px + 17 1.436471 1 Li pz 15 -1.384145 1 Li px + 132 1.377681 7 Li px 101 1.336408 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.769909D-02 - MO Center= 9.8D-01, -1.0D+00, 1.2D+00, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.708036D-02 + MO Center= 5.3D-01, -7.8D-01, 6.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.227415 1 Li s 102 -28.303226 6 Li s - 131 -8.412593 7 Li s 17 7.171638 1 Li pz - 105 6.679693 6 Li pz 15 5.728138 1 Li px - 103 5.276372 6 Li px 10 -2.998587 1 Li s - 73 2.800909 5 Li s 98 2.352099 6 Li s + 14 31.485280 1 Li s 102 -24.565509 6 Li s + 131 -11.018972 7 Li s 17 6.989274 1 Li pz + 105 6.263859 6 Li pz 15 5.157796 1 Li px + 73 4.447330 5 Li s 103 4.289107 6 Li px + 10 -3.124315 1 Li s 132 -2.896279 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.756491D-02 - MO Center= -7.0D-01, 1.6D+00, -8.9D-01, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.698729D-02 + MO Center= -6.2D-01, 1.3D+00, -7.7D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.185410 5 Li s 131 -22.869129 7 Li s - 14 -8.429676 1 Li s 102 7.041060 6 Li s - 76 5.714011 5 Li pz 132 -5.275246 7 Li px - 15 -4.647326 1 Li px 103 -4.602868 6 Li px - 75 -3.636002 5 Li py 133 3.443689 7 Li py + 73 22.931180 5 Li s 131 -20.566084 7 Li s + 14 -11.553948 1 Li s 102 9.065950 6 Li s + 76 5.653621 5 Li pz 132 -4.910337 7 Li px + 103 -4.818421 6 Li px 15 -4.780919 1 Li px + 75 -3.294583 5 Li py 134 3.109015 7 Li pz - Vector 37 Occ=0.000000D+00 E=-2.434397D-02 - MO Center= 5.0D-01, -1.1D+00, 5.8D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.367030D-02 + MO Center= 9.4D-01, -1.1D+00, 1.1D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.682237 6 Li s 73 -10.012022 5 Li s - 131 -9.457391 7 Li s 14 -4.627714 1 Li s - 103 -4.538132 6 Li px 105 -4.528060 6 Li pz - 127 -3.829468 7 Li s 69 -3.681504 5 Li s - 104 3.208202 6 Li py 33 2.376436 2 H s + 102 23.174575 6 Li s 73 -10.370621 5 Li s + 131 -9.636764 7 Li s 103 -4.410900 6 Li px + 105 -4.400032 6 Li pz 127 -4.083329 7 Li s + 69 -3.892732 5 Li s 104 3.002496 6 Li py + 14 -2.669801 1 Li s 10 2.297120 1 Li s - Vector 38 Occ=0.000000D+00 E=-2.260056D-02 - MO Center= -3.1D-01, 9.1D-01, -1.4D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.220238D-02 + MO Center= -3.2D-01, 1.1D+00, -1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.347828 5 Li s 131 -13.082557 7 Li s - 15 -6.450322 1 Li px 17 5.601447 1 Li pz - 127 3.949214 7 Li s 69 -3.720252 5 Li s - 14 -3.574114 1 Li s 75 -3.444095 5 Li py - 133 3.420596 7 Li py 102 3.326092 6 Li s + 73 15.001482 5 Li s 131 -14.707418 7 Li s + 15 -6.783266 1 Li px 17 5.812286 1 Li pz + 14 -4.094517 1 Li s 127 3.869909 7 Li s + 102 3.820755 6 Li s 69 -3.785536 5 Li s + 75 -3.697302 5 Li py 133 3.671271 7 Li py - Vector 39 Occ=0.000000D+00 E=-2.221459D-02 - MO Center= -1.3D-02, -3.4D-01, -2.3D-01, r^2= 5.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.186496D-02 + MO Center= 2.2D-01, -6.6D-01, -6.8D-03, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.821059 1 Li s 102 -42.163148 6 Li s - 10 9.947206 1 Li s 17 7.336393 1 Li pz - 15 6.547590 1 Li px 103 6.568758 6 Li px - 105 6.506055 6 Li pz 131 -6.395078 7 Li s - 98 -5.388915 6 Li s 73 -4.394129 5 Li s + 14 59.263179 1 Li s 102 -46.292426 6 Li s + 10 9.127011 1 Li s 17 8.108095 1 Li pz + 131 -7.731942 7 Li s 15 7.273721 1 Li px + 103 7.257029 6 Li px 105 7.216125 6 Li pz + 98 -6.556469 6 Li s 73 -5.392752 5 Li s - Vector 40 Occ=0.000000D+00 E=-2.096169D-02 - MO Center= 3.5D-01, -1.6D+00, 4.0D-01, r^2= 6.6D+01 + Vector 40 Occ=0.000000D+00 E=-2.059130D-02 + MO Center= 2.1D-01, -1.6D+00, 2.7D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.756824 1 Li s 131 -12.660022 7 Li s - 73 -12.521845 5 Li s 98 -6.478900 6 Li s - 16 4.462566 1 Li py 15 3.079290 1 Li px - 17 2.998032 1 Li pz 53 2.791064 4 H s - 33 2.752098 2 H s 134 2.693769 7 Li pz + 14 16.456581 1 Li s 131 -11.852446 7 Li s + 73 -11.787451 5 Li s 102 7.166370 6 Li s + 98 -5.219482 6 Li s 10 -4.283546 1 Li s + 16 3.790156 1 Li py 53 2.903137 4 H s + 33 2.865742 2 H s 134 2.368142 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.006744D-02 - MO Center= -4.3D-01, -2.2D-01, -4.0D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-9.664815D-03 + MO Center= -4.1D-01, -2.1D-01, -3.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.852707 6 Li s 14 -12.301528 1 Li s - 98 5.757186 6 Li s 43 2.904684 3 H s - 15 -2.546207 1 Li px 17 -2.501804 1 Li pz - 131 -2.267910 7 Li s 73 -2.193540 5 Li s - 127 -2.138836 7 Li s 69 -2.110283 5 Li s + 102 14.663776 6 Li s 14 -12.052575 1 Li s + 98 5.888605 6 Li s 43 2.951825 3 H s + 15 -2.503682 1 Li px 17 -2.458767 1 Li pz + 127 -2.317999 7 Li s 69 -2.286697 5 Li s + 33 -2.135953 2 H s 53 -2.146391 4 H s - Vector 42 Occ=0.000000D+00 E=-7.576773D-04 - MO Center= 2.0D-01, 1.1D+00, 2.2D-01, r^2= 4.4D+01 + Vector 42 Occ=0.000000D+00 E=-7.241264D-04 + MO Center= 2.2D-01, 1.2D+00, 2.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.507155 1 Li s 73 -14.300251 5 Li s - 131 -14.263851 7 Li s 102 6.518373 6 Li s - 10 5.218029 1 Li s 69 -3.589206 5 Li s - 127 -3.567778 7 Li s 16 3.386709 1 Li py - 76 -2.445670 5 Li pz 132 -2.439176 7 Li px + 14 23.547359 1 Li s 73 -14.651188 5 Li s + 131 -14.624791 7 Li s 102 6.204813 6 Li s + 10 5.076278 1 Li s 16 3.484533 1 Li py + 69 -3.498027 5 Li s 127 -3.475496 7 Li s + 76 -2.512840 5 Li pz 132 -2.508545 7 Li px - Vector 43 Occ=0.000000D+00 E= 2.198366D-03 - MO Center= -2.3D-01, -1.3D+00, -2.5D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 2.466471D-03 + MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.004097 7 Li s 73 7.913254 5 Li s - 17 3.848501 1 Li pz 15 -3.764668 1 Li px - 33 -1.593950 2 H s 53 1.585410 4 H s - 75 -1.454157 5 Li py 133 1.458946 7 Li py - 101 1.449280 6 Li pz 99 -1.438454 6 Li px + 131 -7.733334 7 Li s 73 7.627891 5 Li s + 17 3.774487 1 Li pz 15 -3.686095 1 Li px + 33 -1.539299 2 H s 53 1.533435 4 H s + 101 1.438043 6 Li pz 99 -1.428937 6 Li px + 133 1.418107 7 Li py 75 -1.410787 5 Li py - Vector 44 Occ=0.000000D+00 E= 5.475504D-03 - MO Center= -5.1D-01, 1.1D-01, -5.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 5.889507D-03 + MO Center= -5.3D-01, 1.5D-01, -5.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.237102 1 Li s 73 -8.401902 5 Li s - 131 -8.348790 7 Li s 10 -2.588665 1 Li s - 15 2.175261 1 Li px 17 2.151525 1 Li pz - 75 2.024058 5 Li py 133 2.014713 7 Li py - 69 1.851157 5 Li s 127 1.810931 7 Li s + 14 16.758477 1 Li s 73 -8.035441 5 Li s + 131 -7.978991 7 Li s 10 -2.641522 1 Li s + 15 2.120482 1 Li px 17 2.096815 1 Li pz + 75 1.996261 5 Li py 133 1.988592 7 Li py + 69 1.921630 5 Li s 127 1.879257 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.369753D-02 - MO Center= -7.0D-01, -1.2D+00, -7.1D-01, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.435927D-02 + MO Center= -7.3D-01, -1.1D+00, -7.5D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.478255 5 Li s 131 -8.378963 7 Li s - 33 -5.209156 2 H s 53 5.086621 4 H s - 75 -1.642406 5 Li py 133 1.624451 7 Li py - 13 1.497373 1 Li pz 105 1.467844 6 Li pz - 103 -1.460200 6 Li px 11 -1.278426 1 Li px + 73 8.229852 5 Li s 131 -8.117840 7 Li s + 33 -5.004050 2 H s 53 4.859149 4 H s + 75 -1.732434 5 Li py 133 1.714474 7 Li py + 13 1.486265 1 Li pz 105 1.421144 6 Li pz + 103 -1.394016 6 Li px 15 -1.304229 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.558588D-02 - MO Center= -2.2D-01, 2.1D-02, -2.9D-01, r^2= 3.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.602836D-02 + MO Center= -1.5D-01, -1.0D-01, -2.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.281942 5 Li s 131 -6.029127 7 Li s - 33 -3.319476 2 H s 53 3.120542 4 H s - 69 -2.834414 5 Li s 127 2.542709 7 Li s - 76 1.499948 5 Li pz 132 -1.330806 7 Li px - 134 1.329499 7 Li pz 74 -1.225203 5 Li px + 73 7.658529 5 Li s 131 -7.083081 7 Li s + 33 -4.093663 2 H s 53 3.579545 4 H s + 69 -3.266294 5 Li s 127 2.247820 7 Li s + 102 -1.872219 6 Li s 76 1.800254 5 Li pz + 134 1.576234 7 Li pz 10 1.508663 1 Li s - Vector 47 Occ=0.000000D+00 E= 1.604082D-02 - MO Center= -1.8D-01, -4.4D-01, -1.3D-01, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.624432D-02 + MO Center= -2.3D-01, -4.7D-01, -1.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.203174 6 Li s 14 -9.924515 1 Li s - 10 -8.948381 1 Li s 127 3.546788 7 Li s - 69 3.132476 5 Li s 11 -3.049461 1 Li px - 13 -2.937738 1 Li pz 12 -2.634749 1 Li py - 131 -2.123772 7 Li s 98 1.774875 6 Li s + 102 12.204685 6 Li s 14 -9.970318 1 Li s + 10 -8.866090 1 Li s 127 3.761389 7 Li s + 131 -3.060512 7 Li s 11 -3.036827 1 Li px + 13 -2.852226 1 Li pz 69 2.697344 5 Li s + 12 -2.641091 1 Li py 53 2.118545 4 H s - Vector 48 Occ=0.000000D+00 E= 2.210441D-02 - MO Center= -4.7D-01, -5.1D-01, -4.7D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.201088D-02 + MO Center= -4.5D-01, -5.2D-01, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.910908 1 Li s 73 -8.861315 5 Li s - 131 -8.816150 7 Li s 98 -6.910449 6 Li s - 102 4.488655 6 Li s 127 -4.423638 7 Li s - 69 -4.390269 5 Li s 53 3.336230 4 H s - 16 3.269981 1 Li py 33 3.275463 2 H s + 14 16.321739 1 Li s 73 -9.012184 5 Li s + 131 -8.982478 7 Li s 98 -7.211192 6 Li s + 127 -4.507294 7 Li s 69 -4.475923 5 Li s + 102 4.436454 6 Li s 53 3.430973 4 H s + 16 3.362086 1 Li py 33 3.361715 2 H s - Vector 49 Occ=0.000000D+00 E= 2.854769D-02 - MO Center= -7.2D-02, -8.5D-01, 1.3D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.866392D-02 + MO Center= -8.2D-02, -8.2D-01, -7.8D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.767276 6 Li s 98 13.566354 6 Li s - 131 8.024139 7 Li s 73 7.385713 5 Li s - 10 -3.986073 1 Li s 43 3.818926 3 H s - 33 -3.518414 2 H s 53 -3.413325 4 H s - 150 -3.254091 8 H s 99 -2.956320 6 Li px + 102 15.030067 6 Li s 98 -13.528371 6 Li s + 131 -7.801270 7 Li s 73 -7.260257 5 Li s + 10 3.893669 1 Li s 43 -3.882521 3 H s + 33 3.451810 2 H s 53 3.348765 4 H s + 150 3.298955 8 H s 99 2.936584 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.941585D-02 - MO Center= 6.9D-01, -9.0D-01, 5.4D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.965470D-02 + MO Center= 6.7D-01, -8.9D-01, 5.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.961368 5 Li s 131 -9.815428 7 Li s - 69 -3.177921 5 Li s 105 3.040160 6 Li pz - 127 2.946057 7 Li s 103 -2.863367 6 Li px - 101 -2.138867 6 Li pz 76 2.113764 5 Li pz - 132 -2.078874 7 Li px 75 -1.985847 5 Li py + 73 9.762675 5 Li s 131 -9.694310 7 Li s + 69 -3.110168 5 Li s 105 3.016662 6 Li pz + 127 2.884792 7 Li s 103 -2.857338 6 Li px + 101 -2.121718 6 Li pz 76 2.087111 5 Li pz + 132 -2.059994 7 Li px 75 -1.971384 5 Li py - Vector 51 Occ=0.000000D+00 E= 3.525937D-02 - MO Center= -5.9D-01, -5.6D-01, -4.5D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.553410D-02 + MO Center= -6.3D-01, -5.8D-01, -4.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.915303 1 Li s 131 -7.959326 7 Li s - 102 -7.784812 6 Li s 10 -7.573975 1 Li s - 73 -6.656018 5 Li s 33 5.348129 2 H s - 53 5.238751 4 H s 98 2.869839 6 Li s - 16 2.615343 1 Li py 43 2.268194 3 H s + 14 23.398456 1 Li s 131 -8.129489 7 Li s + 102 -7.974917 6 Li s 10 -7.625449 1 Li s + 73 -6.743334 5 Li s 33 5.491502 2 H s + 53 5.369097 4 H s 98 2.756423 6 Li s + 16 2.728001 1 Li py 17 2.259872 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.589764D-02 - MO Center= -6.2D-01, 2.0D-01, -8.2D-01, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.607883D-02 + MO Center= -6.1D-01, 1.7D-01, -8.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.341887 5 Li s 131 -17.123011 7 Li s - 15 -4.173917 1 Li px 17 4.189194 1 Li pz - 53 -3.342580 4 H s 74 -3.026113 5 Li px - 134 2.987657 7 Li pz 33 2.859897 2 H s - 127 2.831255 7 Li s 69 -2.526017 5 Li s + 73 17.045083 5 Li s 131 -16.899717 7 Li s + 17 4.138006 1 Li pz 15 -4.106370 1 Li px + 53 -3.533874 4 H s 33 3.020506 2 H s + 74 -2.973285 5 Li px 134 2.940938 7 Li pz + 127 2.807152 7 Li s 69 -2.462217 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.826693D-02 - MO Center= 2.0D-01, -5.9D-01, 2.3D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.822884D-02 + MO Center= 1.8D-01, -5.7D-01, 2.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.313014 1 Li s 73 -7.044384 5 Li s - 131 -5.956773 7 Li s 98 -2.733844 6 Li s - 69 2.582113 5 Li s 127 2.442218 7 Li s - 10 -2.042909 1 Li s 102 -1.947279 6 Li s - 100 -1.911996 6 Li py 15 1.881590 1 Li px + 14 16.119255 1 Li s 73 -7.430561 5 Li s + 131 -6.134439 7 Li s 98 -2.758279 6 Li s + 69 2.474617 5 Li s 127 2.303952 7 Li s + 102 -2.168850 6 Li s 10 -2.103209 1 Li s + 15 1.964127 1 Li px 100 -1.852459 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.222903D-02 - MO Center= -6.1D-01, -9.0D-01, -6.0D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.274119D-02 + MO Center= -5.8D-01, -9.6D-01, -5.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.499099 1 Li s 102 -15.974197 6 Li s - 10 -11.546545 1 Li s 131 -6.564493 7 Li s - 73 -6.201769 5 Li s 98 5.115406 6 Li s - 15 3.824980 1 Li px 17 3.841168 1 Li pz - 127 3.342224 7 Li s 69 3.244617 5 Li s + 14 30.072720 1 Li s 102 -17.349558 6 Li s + 10 -11.003872 1 Li s 131 -6.197221 7 Li s + 73 -5.780270 5 Li s 98 5.338806 6 Li s + 17 4.025039 1 Li pz 15 4.004261 1 Li px + 127 3.021605 7 Li s 69 2.906178 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.385557D-02 - MO Center= -9.9D-01, -2.9D-01, -1.0D+00, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.428727D-02 + MO Center= -9.8D-01, -2.8D-01, -1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.835128 6 Li s 14 -11.933116 1 Li s - 10 -7.987979 1 Li s 69 6.495290 5 Li s - 127 6.253463 7 Li s 12 -3.953172 1 Li py - 17 -2.944396 1 Li pz 15 -2.865971 1 Li px - 105 -2.731107 6 Li pz 103 -2.703274 6 Li px + 102 14.626671 6 Li s 14 -9.853679 1 Li s + 10 -8.847330 1 Li s 69 6.763671 5 Li s + 127 6.515340 7 Li s 12 -4.027521 1 Li py + 73 -3.012714 5 Li s 53 -2.856175 4 H s + 17 -2.692746 1 Li pz 15 -2.611151 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.792590D-02 - MO Center= 1.2D-02, -6.1D-01, 9.1D-02, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.818713D-02 + MO Center= -1.2D-02, -6.3D-01, 7.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.259470 7 Li s 73 9.076640 5 Li s - 33 -4.467967 2 H s 53 4.107036 4 H s - 127 3.037095 7 Li s 69 -2.567755 5 Li s - 132 -2.218786 7 Li px 76 2.180893 5 Li pz - 134 1.601810 7 Li pz 74 -1.531120 5 Li px + 131 -9.086621 7 Li s 73 8.884421 5 Li s + 33 -4.386588 2 H s 53 3.997634 4 H s + 127 2.962333 7 Li s 69 -2.462661 5 Li s + 132 -2.230629 7 Li px 76 2.190132 5 Li pz + 134 1.572081 7 Li pz 74 -1.496062 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.082660D-02 - MO Center= -7.5D-01, -6.1D-01, -7.5D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.089755D-02 + MO Center= -7.3D-01, -5.8D-01, -7.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.505403 7 Li s 73 6.467207 5 Li s - 69 -4.770018 5 Li s 127 4.752467 7 Li s - 15 -2.861747 1 Li px 17 2.838211 1 Li pz - 13 -2.625682 1 Li pz 11 2.558831 1 Li px - 53 2.187869 4 H s 33 -2.126776 2 H s + 131 -6.824223 7 Li s 73 6.770721 5 Li s + 69 -4.855786 5 Li s 127 4.854006 7 Li s + 15 -2.908313 1 Li px 17 2.876005 1 Li pz + 13 -2.597970 1 Li pz 11 2.532977 1 Li px + 53 2.344007 4 H s 33 -2.302167 2 H s - Vector 58 Occ=0.000000D+00 E= 6.628817D-02 - MO Center= 2.3D-01, 5.4D-01, 2.4D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 6.660494D-02 + MO Center= 2.2D-01, 5.4D-01, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.467025 6 Li s 14 -13.500039 1 Li s - 43 4.617152 3 H s 150 -4.262317 8 H s - 73 -4.028445 5 Li s 131 -3.675581 7 Li s - 103 -3.299629 6 Li px 105 -3.259845 6 Li pz - 98 2.462434 6 Li s 53 -2.182086 4 H s + 102 22.052851 6 Li s 14 -14.154909 1 Li s + 43 4.639685 3 H s 150 -4.285968 8 H s + 73 -3.997988 5 Li s 131 -3.633079 7 Li s + 103 -3.397799 6 Li px 105 -3.356491 6 Li pz + 98 2.361825 6 Li s 104 2.042848 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.144969D-02 - MO Center= -4.0D-01, -9.3D-01, -4.0D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.270110D-02 + MO Center= -3.7D-01, -9.3D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.548252 1 Li s 102 -11.213489 6 Li s - 53 -7.283064 4 H s 33 -7.187113 2 H s - 98 3.670633 6 Li s 10 2.327232 1 Li s - 103 1.892705 6 Li px 105 1.863205 6 Li pz - 11 1.720062 1 Li px 13 1.661399 1 Li pz + 14 13.241399 1 Li s 102 -10.660782 6 Li s + 53 -7.400147 4 H s 33 -7.289148 2 H s + 98 3.831986 6 Li s 10 2.631144 1 Li s + 103 1.806325 6 Li px 105 1.779022 6 Li pz + 11 1.725293 1 Li px 13 1.671638 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.026572D-02 - MO Center= 2.3D-01, -7.4D-01, 2.3D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.041870D-02 + MO Center= 2.4D-01, -7.4D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.530067 1 Li s 98 -6.953102 6 Li s - 102 -5.729194 6 Li s 131 -4.494063 7 Li s - 73 -4.454770 5 Li s 10 3.504318 1 Li s - 53 2.922952 4 H s 33 2.900371 2 H s - 99 2.323430 6 Li px 101 2.300750 6 Li pz + 14 15.398821 1 Li s 98 -7.014578 6 Li s + 102 -5.564737 6 Li s 131 -4.515356 7 Li s + 73 -4.467423 5 Li s 10 3.299659 1 Li s + 53 2.990416 4 H s 33 2.962968 2 H s + 99 2.331182 6 Li px 101 2.309260 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.176828D-01 - MO Center= -1.7D-01, -3.4D-01, -1.9D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.178944D-01 + MO Center= -1.7D-01, -3.6D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.283731 6 Li s 14 2.255153 1 Li s - 94 -0.804722 6 Li s 143 -0.775999 7 Li dxz - 85 -0.771540 5 Li dxz 32 0.686389 2 H s - 52 0.674724 4 H s 65 -0.666990 5 Li s - 123 -0.662928 7 Li s 72 0.622469 5 Li pz + 14 2.475388 1 Li s 102 -2.393221 6 Li s + 94 -0.859016 6 Li s 143 -0.771270 7 Li dxz + 85 -0.766444 5 Li dxz 32 0.706186 2 H s + 52 0.695425 4 H s 65 -0.676376 5 Li s + 123 -0.671275 7 Li s 72 0.605279 5 Li pz - Vector 62 Occ=0.000000D+00 E= 1.248022D-01 - MO Center= -3.0D-01, 1.5D-01, -3.4D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.249794D-01 + MO Center= -2.9D-01, 1.7D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.659747 4 H s 32 0.634992 2 H s - 87 0.503062 5 Li dyz 142 -0.502282 7 Li dxy - 83 -0.432049 5 Li dxx 143 0.415137 7 Li dxz - 146 0.415526 7 Li dzz 85 -0.381794 5 Li dxz - 13 0.375279 1 Li pz 11 -0.352740 1 Li px + 52 -0.642273 4 H s 32 0.615669 2 H s + 87 0.520955 5 Li dyz 142 -0.515253 7 Li dxy + 33 0.473899 2 H s 53 -0.458846 4 H s + 143 0.427502 7 Li dxz 83 -0.421152 5 Li dxx + 146 0.400367 7 Li dzz 85 -0.397518 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.259684D-01 - MO Center= -4.6D-01, -5.2D-01, -4.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.261793D-01 + MO Center= -4.7D-01, -5.1D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.775041 1 Li s 98 -1.603195 6 Li s - 127 -1.521685 7 Li s 69 -1.503342 5 Li s - 43 1.051421 3 H s 33 1.030149 2 H s - 150 -1.032868 8 H s 102 0.957521 6 Li s - 11 0.909515 1 Li px 53 0.880815 4 H s + 10 3.721745 1 Li s 98 -1.563524 6 Li s + 127 -1.485490 7 Li s 69 -1.465889 5 Li s + 43 1.034670 3 H s 150 -1.038697 8 H s + 33 1.021417 2 H s 11 0.905932 1 Li px + 6 -0.869873 1 Li s 53 0.869218 4 H s - Vector 64 Occ=0.000000D+00 E= 1.380366D-01 - MO Center= 1.6D-01, -6.8D-01, 1.4D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.379598D-01 + MO Center= 1.6D-01, -6.9D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.022078 4 H s 33 4.001352 2 H s - 131 1.091656 7 Li s 73 -1.076905 5 Li s - 69 0.826397 5 Li s 52 0.804409 4 H s - 127 -0.783617 7 Li s 32 -0.779340 2 H s - 116 0.746009 6 Li dyz 113 -0.730760 6 Li dxy + 53 -4.116585 4 H s 33 4.096083 2 H s + 131 1.154154 7 Li s 73 -1.138437 5 Li s + 69 0.886445 5 Li s 127 -0.843284 7 Li s + 52 0.820244 4 H s 32 -0.793343 2 H s + 116 0.754996 6 Li dyz 113 -0.739254 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.673235D-01 - MO Center= -6.0D-02, -4.2D-01, -1.4D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.675620D-01 + MO Center= -6.1D-02, -4.1D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.174795 2 H s 53 -2.106270 4 H s - 73 -0.774963 5 Li s 131 0.699191 7 Li s - 84 -0.686156 5 Li dxy 145 0.680146 7 Li dyz - 142 0.608432 7 Li dxy 87 -0.597949 5 Li dyz - 144 -0.575648 7 Li dyy 86 0.550592 5 Li dyy + 33 2.285318 2 H s 53 -2.216212 4 H s + 73 -0.811723 5 Li s 131 0.736837 7 Li s + 84 -0.695958 5 Li dxy 145 0.688643 7 Li dyz + 142 0.611144 7 Li dxy 87 -0.599586 5 Li dyz + 144 -0.571046 7 Li dyy 86 0.546106 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.722236D-01 - MO Center= -1.8D-02, -5.7D-01, -6.9D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.727302D-01 + MO Center= -2.7D-02, -5.5D-01, -7.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.276129 1 Li s 14 3.011951 1 Li s - 69 -2.321580 5 Li s 127 -2.320521 7 Li s - 131 -2.222717 7 Li s 53 2.193592 4 H s - 73 -2.157186 5 Li s 33 2.128829 2 H s - 102 1.594007 6 Li s 12 1.516344 1 Li py + 10 4.255067 1 Li s 14 3.182583 1 Li s + 69 -2.357006 5 Li s 127 -2.354880 7 Li s + 53 2.334490 4 H s 131 -2.311437 7 Li s + 33 2.272369 2 H s 73 -2.245390 5 Li s + 102 1.622902 6 Li s 98 -1.601026 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.883308D-01 - MO Center= -3.8D-01, 1.8D-01, -3.9D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.890961D-01 + MO Center= -3.9D-01, 1.8D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.221718 5 Li s 131 -2.182644 7 Li s - 33 -1.834023 2 H s 53 1.803185 4 H s - 85 -0.950886 5 Li dxz 143 0.937831 7 Li dxz - 15 -0.637488 1 Li px 17 0.635675 1 Li pz - 145 0.632012 7 Li dyz 84 -0.619237 5 Li dxy + 73 2.287379 5 Li s 131 -2.244520 7 Li s + 33 -1.937114 2 H s 53 1.901610 4 H s + 85 -0.940773 5 Li dxz 143 0.926453 7 Li dxz + 145 0.642373 7 Li dyz 15 -0.635393 1 Li px + 17 0.631827 1 Li pz 84 -0.628384 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.006098D-01 - MO Center= -2.2D-01, -6.5D-01, -2.4D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.006559D-01 + MO Center= -2.0D-01, -6.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.878908 2 H s 53 -2.773243 4 H s - 69 -0.895828 5 Li s 84 -0.880892 5 Li dxy - 145 0.881778 7 Li dyz 127 0.858421 7 Li s - 101 -0.767162 6 Li pz 9 -0.760197 1 Li pz - 99 0.747958 6 Li px 7 0.730549 1 Li px + 33 3.105273 2 H s 53 -2.989602 4 H s + 84 -0.873213 5 Li dxy 145 0.872851 7 Li dyz + 69 -0.836930 5 Li s 127 0.792979 7 Li s + 101 -0.781723 6 Li pz 9 -0.772743 1 Li pz + 99 0.762463 6 Li px 7 0.741086 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.128027D-01 - MO Center= -1.2D-01, -9.1D-01, -1.0D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.135462D-01 + MO Center= 1.5D-01, -1.2D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.776646 1 Li s 10 3.643420 1 Li s - 53 2.561109 4 H s 33 2.485201 2 H s - 127 -2.443122 7 Li s 69 -2.430005 5 Li s - 98 -1.658792 6 Li s 131 -1.409274 7 Li s - 73 -1.336299 5 Li s 114 1.204695 6 Li dxz + 53 4.057861 4 H s 33 3.933452 2 H s + 14 3.451914 1 Li s 127 -2.605457 7 Li s + 69 -2.589551 5 Li s 98 -2.460201 6 Li s + 10 2.356337 1 Li s 131 -1.903723 7 Li s + 73 -1.829603 5 Li s 114 1.509307 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.138623D-01 - MO Center= -1.0D-01, -7.1D-01, -9.0D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.139967D-01 + MO Center= -3.4D-01, -4.6D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.828339 4 H s 33 2.753670 2 H s - 102 2.025256 6 Li s 94 -1.612052 6 Li s - 98 -1.474602 6 Li s 95 1.147702 6 Li px - 97 1.144717 6 Li pz 131 -1.096708 7 Li s - 73 -1.085199 5 Li s 26 1.045802 1 Li dxz + 10 2.791859 1 Li s 102 -2.008447 6 Li s + 14 1.931117 1 Li s 94 1.073063 6 Li s + 95 -0.946983 6 Li px 32 -0.933884 2 H s + 97 -0.936289 6 Li pz 52 -0.925465 4 H s + 11 0.811042 1 Li px 13 0.803445 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.236490D-01 - MO Center= 2.3D-01, -9.2D-01, 2.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.235968D-01 + MO Center= 2.0D-01, -9.0D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.443945 6 Li s 102 -3.077787 6 Li s - 73 1.717013 5 Li s 69 -1.676200 5 Li s - 127 -1.554978 7 Li s 131 1.534975 7 Li s - 33 -1.474108 2 H s 53 -1.214567 4 H s - 115 -1.043172 6 Li dyy 99 -1.005381 6 Li px + 98 4.402410 6 Li s 102 -3.109024 6 Li s + 69 -1.725696 5 Li s 73 1.640818 5 Li s + 127 -1.601998 7 Li s 131 1.458905 7 Li s + 33 -1.431125 2 H s 53 -1.165228 4 H s + 10 1.056833 1 Li s 115 -1.033833 6 Li dyy - Vector 72 Occ=0.000000D+00 E= 2.279775D-01 - MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.284389D-01 + MO Center= -8.0D-01, -1.4D+00, -7.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.114833 4 H s 33 1.925577 2 H s - 131 1.684852 7 Li s 73 -1.530701 5 Li s - 52 -1.452795 4 H s 32 1.370297 2 H s - 24 1.247627 1 Li dxx 29 -1.250861 1 Li dzz - 127 -1.085650 7 Li s 69 0.933347 5 Li s + 53 -2.245032 4 H s 33 2.063801 2 H s + 131 1.753883 7 Li s 73 -1.614962 5 Li s + 52 -1.515258 4 H s 32 1.431537 2 H s + 24 1.258926 1 Li dxx 29 -1.263405 1 Li dzz + 127 -1.160844 7 Li s 69 1.014591 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.461573D-01 - MO Center= 1.0D-01, -7.7D-01, 1.1D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.468032D-01 + MO Center= 1.2D-01, -7.9D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.169912 1 Li s 98 -4.125199 6 Li s - 33 4.102077 2 H s 53 4.078289 4 H s - 10 -3.831299 1 Li s 73 -2.340723 5 Li s - 131 -2.265610 7 Li s 32 1.963026 2 H s - 52 1.905385 4 H s 6 -1.541834 1 Li s + 14 5.288320 1 Li s 98 -4.280606 6 Li s + 33 4.218898 2 H s 53 4.191476 4 H s + 10 -3.832209 1 Li s 73 -2.410510 5 Li s + 131 -2.331424 7 Li s 32 1.989055 2 H s + 52 1.928132 4 H s 6 -1.596180 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.605574D-01 - MO Center= 3.2D-01, -6.0D-01, 2.5D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.600802D-01 + MO Center= 3.1D-01, -5.8D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.597297 5 Li s 127 -2.574511 7 Li s - 53 -2.069091 4 H s 131 1.957800 7 Li s - 33 1.835715 2 H s 73 -1.834183 5 Li s - 87 -1.310486 5 Li dyz 142 1.263865 7 Li dxy - 116 1.134879 6 Li dyz 52 -1.126383 4 H s + 69 2.614694 5 Li s 127 -2.592548 7 Li s + 53 -2.162552 4 H s 131 1.990832 7 Li s + 33 1.896498 2 H s 73 -1.849977 5 Li s + 87 -1.314070 5 Li dyz 142 1.262743 7 Li dxy + 52 -1.135076 4 H s 116 1.119393 6 Li dyz - Vector 75 Occ=0.000000D+00 E= 2.740389D-01 - MO Center= -5.2D-01, -9.9D-01, -4.9D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.737267D-01 + MO Center= -4.7D-01, -1.0D+00, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.625383 1 Li s 10 -3.478384 1 Li s - 73 -2.284264 5 Li s 98 2.237184 6 Li s - 131 -2.213092 7 Li s 32 1.683172 2 H s - 52 1.635837 4 H s 33 1.472078 2 H s - 53 1.443409 4 H s 27 1.251423 1 Li dyy + 14 4.264694 1 Li s 10 -3.844652 1 Li s + 73 -2.276959 5 Li s 98 2.195324 6 Li s + 131 -2.191515 7 Li s 32 1.865415 2 H s + 52 1.809702 4 H s 33 1.793041 2 H s + 53 1.756378 4 H s 27 1.253270 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.776543D-01 - MO Center= -2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.780183D-01 + MO Center= -2.8D-01, -7.4D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.102708 1 Li s 10 4.675238 1 Li s - 102 -3.705164 6 Li s 33 -2.460616 2 H s - 53 -2.384781 4 H s 32 -2.210302 2 H s - 52 -2.117800 4 H s 98 -1.572696 6 Li s - 94 1.424856 6 Li s 11 1.326563 1 Li px + 14 5.453171 1 Li s 10 4.603076 1 Li s + 102 -3.819563 6 Li s 33 -2.458822 2 H s + 53 -2.375078 4 H s 32 -2.151017 2 H s + 52 -2.056065 4 H s 94 1.486196 6 Li s + 98 -1.388587 6 Li s 123 1.309452 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.134692D-01 - MO Center= -2.1D-01, -2.4D-01, -1.8D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.141989D-01 + MO Center= -1.6D-01, -2.5D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.534159 1 Li s 14 -3.528242 1 Li s - 94 -2.980586 6 Li s 98 -2.849059 6 Li s - 32 2.727769 2 H s 102 2.643328 6 Li s - 52 2.581439 4 H s 127 -2.443678 7 Li s - 69 -2.377289 5 Li s 123 -2.051334 7 Li s + 10 4.533009 1 Li s 14 -4.030212 1 Li s + 94 -3.278802 6 Li s 102 3.264882 6 Li s + 98 -3.042580 6 Li s 32 2.838340 2 H s + 52 2.707394 4 H s 127 -2.435283 7 Li s + 69 -2.368734 5 Li s 95 2.106762 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.202628D-01 - MO Center= 2.0D-01, -7.1D-01, 1.8D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.197208D-01 + MO Center= 2.1D-01, -7.4D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.625804 4 H s 32 5.503355 2 H s - 53 -3.918213 4 H s 131 3.931934 7 Li s - 73 -3.864975 5 Li s 33 3.817559 2 H s - 97 -3.075806 6 Li pz 95 2.848743 6 Li px - 65 2.397993 5 Li s 123 -2.392885 7 Li s + 52 -5.723070 4 H s 32 5.607687 2 H s + 53 -4.253023 4 H s 33 4.138083 2 H s + 131 3.951610 7 Li s 73 -3.867656 5 Li s + 97 -3.189492 6 Li pz 95 2.951573 6 Li px + 65 2.407355 5 Li s 123 -2.413413 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.337630D-01 - MO Center= 5.4D-01, -8.9D-01, 5.2D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.336959D-01 + MO Center= 5.0D-01, -8.7D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.160889 6 Li s 14 -9.736153 1 Li s - 94 -4.556423 6 Li s 98 -3.663768 6 Li s - 95 3.378910 6 Li px 97 3.252219 6 Li pz - 7 2.724905 1 Li px 9 2.683459 1 Li pz - 114 -2.298827 6 Li dxz 26 2.279501 1 Li dxz + 102 13.215932 6 Li s 14 -9.754485 1 Li s + 94 -4.451391 6 Li s 98 -3.627083 6 Li s + 95 3.342145 6 Li px 97 3.201202 6 Li pz + 7 2.722618 1 Li px 9 2.677371 1 Li pz + 26 2.337089 1 Li dxz 114 -2.314474 6 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.433046D-01 - MO Center= 2.8D-03, 1.0D+00, -1.0D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.436280D-01 + MO Center= -4.8D-03, 9.7D-01, -7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.772729 1 Li s 102 -3.749264 6 Li s - 98 1.640400 6 Li s 26 -1.547540 1 Li dxz - 73 -1.351011 5 Li s 149 -1.251344 8 H s - 94 1.075027 6 Li s 131 -0.981066 7 Li s - 42 -0.960037 3 H s 114 0.917869 6 Li dxz + 14 5.764599 1 Li s 102 -3.567656 6 Li s + 73 -1.843571 5 Li s 26 -1.515365 1 Li dxz + 98 1.489998 6 Li s 149 -1.232522 8 H s + 127 -0.979127 7 Li s 7 -0.966961 1 Li px + 15 0.952161 1 Li px 94 0.956553 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.440234D-01 - MO Center= -7.7D-01, -5.8D-01, -7.5D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.438744D-01 + MO Center= -7.5D-01, -5.1D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.268778 7 Li s 73 3.166242 5 Li s - 69 -2.377019 5 Li s 127 2.313883 7 Li s - 25 1.648397 1 Li dxy 28 -1.634718 1 Li dyz - 123 1.469317 7 Li s 65 -1.459725 5 Li s - 17 1.101178 1 Li pz 9 -1.052057 1 Li pz + 131 3.452719 7 Li s 73 -3.023832 5 Li s + 69 2.423704 5 Li s 127 -2.217195 7 Li s + 25 -1.650926 1 Li dxy 28 1.589212 1 Li dyz + 123 -1.479400 7 Li s 65 1.463695 5 Li s + 17 -1.184648 1 Li pz 9 1.142168 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.662018D-01 - MO Center= -1.4D+00, 4.6D-01, 7.6D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.662842D-01 + MO Center= -1.1D+00, 6.5D-01, 9.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.481182 1 Li s 102 -6.546982 6 Li s - 123 -3.566029 7 Li s 73 -2.362290 5 Li s - 127 -2.264631 7 Li s 98 2.097002 6 Li s - 131 1.969222 7 Li s 65 -1.898969 5 Li s - 144 1.774771 7 Li dyy 141 1.612568 7 Li dxx + 73 4.834142 5 Li s 131 -4.675149 7 Li s + 14 -3.070136 1 Li s 123 2.957037 7 Li s + 102 2.698454 6 Li s 144 -1.640307 7 Li dyy + 127 1.576823 7 Li s 146 -1.511943 7 Li dzz + 141 -1.424676 7 Li dxx 33 1.377868 2 H s - Vector 83 Occ=0.000000D+00 E= 3.667218D-01 - MO Center= 9.8D-01, 6.5D-01, -1.2D+00, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.668762D-01 + MO Center= 5.8D-01, 4.6D-01, -1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.841598 7 Li s 73 4.647661 5 Li s - 14 3.344567 1 Li s 65 -3.087990 5 Li s - 102 -2.897388 6 Li s 86 1.695388 5 Li dyy - 69 -1.669425 5 Li s 83 1.538693 5 Li dxx - 88 1.474559 5 Li dzz 53 -1.350623 4 H s + 14 7.653022 1 Li s 102 -6.669456 6 Li s + 65 -3.504460 5 Li s 69 -2.231311 5 Li s + 98 2.109746 6 Li s 131 -2.075567 7 Li s + 123 -2.025768 7 Li s 86 1.721460 5 Li dyy + 73 1.649810 5 Li s 88 1.577662 5 Li dzz - Vector 84 Occ=0.000000D+00 E= 3.784908D-01 - MO Center= 1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.779124D-01 + MO Center= 1.5D-01, 5.5D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.634990 6 Li s 14 -2.094800 1 Li s - 73 -1.799659 5 Li s 131 -1.796526 7 Li s - 52 -1.777674 4 H s 32 -1.768082 2 H s - 65 -1.332568 5 Li s 123 -1.335864 7 Li s - 127 -1.319378 7 Li s 69 -1.305633 5 Li s + 102 5.480920 6 Li s 131 -1.966159 7 Li s + 73 -1.922040 5 Li s 32 -1.667746 2 H s + 52 -1.672714 4 H s 14 -1.650664 1 Li s + 65 -1.521469 5 Li s 69 -1.502584 5 Li s + 123 -1.504306 7 Li s 127 -1.505892 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.821207D-01 - MO Center= 4.0D-01, -6.8D-01, 3.8D-01, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 3.826324D-01 + MO Center= 3.8D-01, -8.7D-01, 3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.175681 1 Li s 6 2.270158 1 Li s - 26 1.531908 1 Li dxz 69 -1.502622 5 Li s - 127 -1.438727 7 Li s 98 -1.226529 6 Li s - 65 -1.205099 5 Li s 114 -1.126737 6 Li dxz - 123 -1.096160 7 Li s 27 -1.037955 1 Li dyy + 10 3.148801 1 Li s 6 2.341390 1 Li s + 26 1.516030 1 Li dxz 69 -1.422582 5 Li s + 98 -1.411648 6 Li s 127 -1.335823 7 Li s + 114 -1.146102 6 Li dxz 65 -1.116553 5 Li s + 27 -1.083140 1 Li dyy 123 -0.969705 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.856421D-01 - MO Center= -4.1D-01, 1.2D-01, -3.6D-01, r^2= 1.6D+01 + Vector 86 Occ=0.000000D+00 E= 3.857147D-01 + MO Center= -4.1D-01, 1.1D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.243715 7 Li s 73 5.047529 5 Li s - 65 -2.215858 5 Li s 123 2.160979 7 Li s - 69 -1.404790 5 Li s 127 1.318545 7 Li s - 17 1.279577 1 Li pz 15 -1.191847 1 Li px - 86 1.059485 5 Li dyy 144 -1.038970 7 Li dyy + 131 -5.241127 7 Li s 73 5.037690 5 Li s + 65 -2.202764 5 Li s 123 2.164371 7 Li s + 69 -1.386916 5 Li s 127 1.328186 7 Li s + 17 1.288426 1 Li pz 15 -1.187111 1 Li px + 33 1.079435 2 H s 86 1.067983 5 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.905299D-01 - MO Center= 3.7D-01, -7.8D-01, 3.2D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.911477D-01 + MO Center= -7.4D-02, 4.6D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.176615 5 Li s 131 -2.099414 7 Li s - 33 -0.950442 2 H s 53 0.887613 4 H s - 66 0.677970 5 Li px 126 -0.662459 7 Li pz - 127 0.637081 7 Li s 69 -0.546122 5 Li s - 93 0.523705 6 Li pz 91 -0.520330 6 Li px + 14 9.706694 1 Li s 73 -4.019674 5 Li s + 131 -3.738375 7 Li s 94 -2.036089 6 Li s + 102 -1.768214 6 Li s 98 -1.458337 6 Li s + 112 1.360740 6 Li dxx 117 1.355665 6 Li dzz + 16 1.290830 1 Li py 15 1.046795 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.913863D-01 - MO Center= -1.1D-01, 6.6D-01, -1.3D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 3.923276D-01 + MO Center= 3.3D-01, -7.9D-01, 3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.113292 1 Li s 73 -3.954390 5 Li s - 131 -3.823015 7 Li s 94 -1.949176 6 Li s - 98 -1.519118 6 Li s 112 1.259363 6 Li dxx - 16 1.240185 1 Li py 117 1.232025 6 Li dzz - 102 -1.185158 6 Li s 115 0.977081 6 Li dyy + 131 -2.297426 7 Li s 73 2.134221 5 Li s + 33 -1.055075 2 H s 53 1.013100 4 H s + 126 -0.676153 7 Li pz 127 0.664650 7 Li s + 66 0.639850 5 Li px 69 -0.604743 5 Li s + 31 -0.512740 2 H s 91 -0.514614 6 Li px - Vector 89 Occ=0.000000D+00 E= 4.028818D-01 - MO Center= -7.0D-01, -1.4D+00, -6.9D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.031617D-01 + MO Center= -6.9D-01, -1.4D+00, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.649898 1 Li s 73 -4.445449 5 Li s - 131 -4.427695 7 Li s 10 -4.384749 1 Li s - 6 -3.595153 1 Li s 102 -2.290073 6 Li s - 112 2.177230 6 Li dxx 117 2.180431 6 Li dzz - 69 2.155597 5 Li s 127 2.155598 7 Li s + 14 11.294995 1 Li s 10 -4.416972 1 Li s + 73 -4.329977 5 Li s 131 -4.305325 7 Li s + 6 -3.574951 1 Li s 69 2.211973 5 Li s + 127 2.209158 7 Li s 102 -2.190702 6 Li s + 112 2.143110 6 Li dxx 117 2.149029 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.220406D-01 - MO Center= 5.9D-02, -4.3D-01, 1.7D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.212655D-01 + MO Center= 6.5D-02, -4.2D-01, 1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.665899 2 H s 52 -2.638302 4 H s - 97 -2.453516 6 Li pz 95 2.434154 6 Li px - 112 -1.201757 6 Li dxx 117 1.182054 6 Li dzz - 73 1.120097 5 Li s 131 -1.104087 7 Li s - 53 -0.942313 4 H s 33 0.936715 2 H s + 32 2.530772 2 H s 52 -2.504620 4 H s + 97 -2.411323 6 Li pz 95 2.392304 6 Li px + 112 -1.168379 6 Li dxx 117 1.149398 6 Li dzz + 53 -1.042829 4 H s 33 1.037347 2 H s + 73 1.018286 5 Li s 131 -1.002880 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.316558D-01 - MO Center= 7.1D-01, -1.4D+00, 7.0D-01, r^2= 7.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.322252D-01 + MO Center= 7.0D-01, -1.4D+00, 6.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.173625 4 H s 32 2.145880 2 H s - 102 -2.112666 6 Li s 96 1.451858 6 Li py - 97 1.400324 6 Li pz 95 1.352209 6 Li px - 92 -1.098331 6 Li py 10 -1.079638 1 Li s - 117 -1.059631 6 Li dzz 112 -1.041659 6 Li dxx + 102 -2.203812 6 Li s 52 2.082489 4 H s + 32 2.054207 2 H s 97 1.500867 6 Li pz + 95 1.451446 6 Li px 14 1.442685 1 Li s + 96 1.443613 6 Li py 10 -1.137182 1 Li s + 117 -1.099683 6 Li dzz 92 -1.091084 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.403970D-01 - MO Center= -8.0D-01, -1.3D+00, -7.8D-01, r^2= 9.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.411151D-01 + MO Center= -8.0D-01, -1.3D+00, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.996231 1 Li s 26 2.413463 1 Li dxz - 8 -2.121069 1 Li py 73 -2.085725 5 Li s - 131 -2.069354 7 Li s 7 1.833128 1 Li px - 9 1.793773 1 Li pz 114 -1.730682 6 Li dxz - 102 -1.551006 6 Li s 95 1.412158 6 Li px + 14 5.900759 1 Li s 26 2.416178 1 Li dxz + 8 -2.120713 1 Li py 73 -2.070974 5 Li s + 131 -2.058013 7 Li s 7 1.850899 1 Li px + 9 1.804918 1 Li pz 114 -1.683922 6 Li dxz + 102 -1.491671 6 Li s 95 1.325152 6 Li px - Vector 93 Occ=0.000000D+00 E= 4.441885D-01 - MO Center= -5.8D-01, -7.8D-01, -5.8D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.444338D-01 + MO Center= -5.8D-01, -7.8D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.648802 2 H s 52 2.538097 4 H s - 24 1.895795 1 Li dxx 29 1.891293 1 Li dzz - 6 -1.832683 1 Li s 67 1.785933 5 Li py - 125 1.789561 7 Li py 10 -1.697187 1 Li s - 112 -1.478644 6 Li dxx 117 -1.475385 6 Li dzz + 32 2.656035 2 H s 52 2.535683 4 H s + 24 1.919503 1 Li dxx 29 1.914024 1 Li dzz + 6 -1.840295 1 Li s 67 1.807916 5 Li py + 125 1.814492 7 Li py 10 -1.687995 1 Li s + 112 -1.523633 6 Li dxx 95 1.512753 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.723044D-01 - MO Center= -4.0D-01, 8.0D-02, -3.7D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.730765D-01 + MO Center= -3.9D-01, 6.7D-02, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.799755 1 Li px 9 -2.800966 1 Li pz - 67 2.394584 5 Li py 125 -2.393945 7 Li py - 146 2.095243 7 Li dzz 83 -2.060412 5 Li dxx - 126 -2.069031 7 Li pz 28 -2.036556 1 Li dyz - 66 2.021479 5 Li px 25 2.009043 1 Li dxy + 7 2.673970 1 Li px 9 -2.679719 1 Li pz + 67 2.453332 5 Li py 125 -2.448503 7 Li py + 146 2.074672 7 Li dzz 83 -2.042244 5 Li dxx + 126 -2.036600 7 Li pz 28 -2.007086 1 Li dyz + 25 1.978859 1 Li dxy 66 1.988359 5 Li px - Vector 95 Occ=0.000000D+00 E= 4.773563D-01 - MO Center= -7.1D-02, -1.3D+00, -3.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.789723D-01 + MO Center= -1.4D-01, -1.3D+00, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.652844 2 H s 52 -4.637375 4 H s - 33 -2.248658 2 H s 53 2.132434 4 H s - 9 -2.086819 1 Li pz 7 1.953109 1 Li px - 131 -1.925574 7 Li s 73 1.900001 5 Li s - 31 -1.046415 2 H s 51 1.030229 4 H s + 32 4.749608 2 H s 52 -4.681502 4 H s + 9 -2.353425 1 Li pz 7 2.168507 1 Li px + 33 -2.112926 2 H s 53 1.948637 4 H s + 131 -1.929392 7 Li s 73 1.901267 5 Li s + 31 -1.025821 2 H s 51 0.996052 4 H s - Vector 96 Occ=0.000000D+00 E= 4.793019D-01 - MO Center= -2.3D-01, 4.1D-01, -2.8D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.807321D-01 + MO Center= -2.3D-01, 4.2D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.717731 1 Li dxx 29 2.691431 1 Li dzz - 6 -2.443378 1 Li s 52 -2.309316 4 H s - 7 2.279684 1 Li px 9 2.256037 1 Li pz - 42 2.180860 3 H s 32 -2.076473 2 H s - 149 -2.031755 8 H s 43 -1.852254 3 H s + 24 2.714463 1 Li dxx 29 2.664798 1 Li dzz + 6 -2.418693 1 Li s 52 -2.405989 4 H s + 7 2.299763 1 Li px 9 2.214303 1 Li pz + 42 2.207593 3 H s 32 -2.067059 2 H s + 149 -2.044084 8 H s 43 -1.879242 3 H s - Vector 97 Occ=0.000000D+00 E= 5.132812D-01 - MO Center= 1.6D-01, -6.7D-04, 1.4D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.145329D-01 + MO Center= 1.7D-01, -4.8D-02, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.732048 6 Li s 14 -3.678938 1 Li s - 32 -3.230176 2 H s 52 -3.199614 4 H s - 53 3.157881 4 H s 33 3.120917 2 H s - 98 -2.353491 6 Li s 127 -2.118008 7 Li s - 69 -2.080945 5 Li s 42 -2.006869 3 H s + 102 4.645610 6 Li s 14 -3.603776 1 Li s + 32 -3.392698 2 H s 52 -3.366636 4 H s + 53 3.082586 4 H s 33 3.040122 2 H s + 98 -2.379599 6 Li s 127 -2.060596 7 Li s + 69 -2.023535 5 Li s 42 -1.968304 3 H s + + Vector 98 Occ=0.000000D+00 E= 5.365982D-01 + MO Center= -1.7D-01, 1.3D-01, -1.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.884592 2 H s 7 1.831802 1 Li px + 53 -1.833508 4 H s 9 -1.795100 1 Li pz + 32 -1.363647 2 H s 52 1.331123 4 H s + 25 1.240877 1 Li dxy 28 -1.230536 1 Li dyz + 66 1.027981 5 Li px 126 -1.005001 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.417867D-01 + MO Center= 1.5D-01, 5.5D-01, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.074629 6 Li s 14 -8.003529 1 Li s + 95 2.995900 6 Li px 97 2.896669 6 Li pz + 43 2.726633 3 H s 150 -2.586887 8 H s + 112 -2.569711 6 Li dxx 117 -2.516624 6 Li dzz + 149 2.510067 8 H s 42 -2.384808 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.718526D-01 + MO Center= -1.2D-01, 2.6D-01, -2.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.064041 6 Li s 33 -3.275570 2 H s + 53 -3.199011 4 H s 14 -3.103204 1 Li s + 6 -2.533738 1 Li s 42 -1.645656 3 H s + 94 -1.631909 6 Li s 43 1.525328 3 H s + 123 -1.489128 7 Li s 10 -1.343367 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.764728D-01 + MO Center= -8.2D-02, 1.2D-01, -2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.258299 4 H s 32 2.105978 2 H s + 65 2.038577 5 Li s 131 -2.045799 7 Li s + 73 1.988966 5 Li s 123 -1.861935 7 Li s + 97 -1.385896 6 Li pz 53 1.332200 4 H s + 95 1.297867 6 Li px 88 -1.026777 5 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.722580D-01 + MO Center= -1.4D-01, 5.5D-02, -1.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.449355 1 Li s 6 2.874911 1 Li s + 94 2.658544 6 Li s 131 -2.496135 7 Li s + 73 -2.468385 5 Li s 8 -2.299343 1 Li py + 27 -2.247870 1 Li dyy 29 -2.215319 1 Li dzz + 24 -2.187828 1 Li dxx 33 1.704824 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.526309D-01 + MO Center= 2.0D-02, -1.0D+00, 3.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.976926 4 H s 32 3.950750 2 H s + 24 0.841220 1 Li dxx 29 -0.830101 1 Li dzz + 97 -0.813485 6 Li pz 95 0.768036 6 Li px + 9 -0.751820 1 Li pz 7 0.747037 1 Li px + 124 -0.699765 7 Li px 68 0.681516 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.669409D-01 + MO Center= 3.8D-01, -4.9D-01, -4.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.895798 6 Li s 14 2.817485 1 Li s + 10 2.073675 1 Li s 52 -2.029477 4 H s + 32 -1.844290 2 H s 102 -1.787445 6 Li s + 98 -1.464895 6 Li s 65 1.347089 5 Li s + 7 -1.210200 1 Li px 24 -1.109192 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.731228D-01 + MO Center= -2.0D-01, -9.2D-01, 2.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.821990 1 Li pz 7 -1.494492 1 Li px + 123 -1.334977 7 Li s 32 1.266731 2 H s + 33 -1.168294 2 H s 53 1.150921 4 H s + 65 1.086903 5 Li s 29 1.070291 1 Li dzz + 126 0.909960 7 Li pz 28 0.882781 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.154099D-01 + MO Center= 1.0D-01, 2.7D-01, 6.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.734763 1 Li s 94 1.699097 6 Li s + 102 -1.651428 6 Li s 32 1.492826 2 H s + 7 -1.435516 1 Li px 52 1.395840 4 H s + 9 -1.349333 1 Li pz 123 -0.884175 7 Li s + 65 -0.838880 5 Li s 26 -0.787456 1 Li dxz + + Vector 107 Occ=0.000000D+00 E= 8.170586D-01 + MO Center= 3.0D-01, 5.4D-01, 3.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.716735 6 Li dxx 117 -0.691273 6 Li dzz + 52 0.686641 4 H s 32 -0.618342 2 H s + 95 -0.598388 6 Li px 97 0.591560 6 Li pz + 47 -0.561670 3 H px 37 -0.555330 2 H px + 59 0.555304 4 H pz 154 0.553841 8 H px + + Vector 108 Occ=0.000000D+00 E= 8.268004D-01 + MO Center= 2.2D-01, 1.8D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.492061 4 H s 32 1.436500 2 H s + 98 1.217312 6 Li s 14 -1.021437 1 Li s + 10 -0.929846 1 Li s 65 -0.911103 5 Li s + 123 -0.878072 7 Li s 33 -0.868186 2 H s + 73 0.865706 5 Li s 41 -0.856009 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.347709D-01 + MO Center= 1.5D-01, 9.6D-01, 2.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.035208 7 Li s 32 0.995598 2 H s + 65 0.860843 5 Li s 52 -0.761921 4 H s + 69 0.684078 5 Li s 142 0.669663 7 Li dxy + 47 0.647983 3 H px 49 -0.612750 3 H pz + 131 0.614638 7 Li s 87 -0.607724 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.645522D-01 + MO Center= 1.3D-01, 1.5D+00, 1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.649273 4 H s 32 1.641016 2 H s + 102 1.205353 6 Li s 95 1.090903 6 Li px + 97 1.087306 6 Li pz 48 0.983171 3 H py + 94 -0.981282 6 Li s 155 -0.941367 8 H py + 123 -0.911602 7 Li s 65 -0.864945 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.186630D-01 + MO Center= 1.9D-01, -6.8D-01, 1.8D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.454644 6 Li s 52 -1.294125 4 H s + 53 1.255809 4 H s 33 1.223301 2 H s + 32 -1.189487 2 H s 115 -1.169146 6 Li dyy + 69 -0.949051 5 Li s 123 -0.936614 7 Li s + 127 -0.933825 7 Li s 65 -0.886306 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.131130D+00 + MO Center= -3.8D-01, 3.0D-01, -4.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.996289 5 Li dxy 139 -0.964981 7 Li dyz + 136 -0.536845 7 Li dxy 81 0.523629 5 Li dyz + 84 -0.522258 5 Li dxy 77 -0.506045 5 Li dxx + 145 0.506605 7 Li dyz 140 0.498652 7 Li dzz + 65 0.443345 5 Li s 123 -0.417263 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.135567D+00 + MO Center= -4.3D-01, 3.0D-01, -3.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.021235 7 Li dyz 78 -0.998830 5 Li dxy + 94 -0.955485 6 Li s 14 0.930628 1 Li s + 10 0.803326 1 Li s 79 -0.583014 5 Li dxz + 137 -0.553940 7 Li dxz 145 0.535945 7 Li dyz + 148 0.532707 8 H s 84 0.521054 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.155054D+00 + MO Center= -7.6D-01, 1.7D-01, 2.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.331984 2 H s 53 -1.167337 4 H s + 137 -1.026529 7 Li dxz 123 -0.928761 7 Li s + 32 0.845100 2 H s 52 -0.843733 4 H s + 138 0.691729 7 Li dyy 79 0.650211 5 Li dxz + 95 0.646195 6 Li px 127 -0.613407 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.156332D+00 + MO Center= 2.2D-01, -8.7D-02, -6.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.947720 1 Li s 98 -1.805159 6 Li s + 6 1.256877 1 Li s 79 -1.006614 5 Li dxz + 65 -0.941945 5 Li s 123 -0.789825 7 Li s + 137 -0.694755 7 Li dxz 53 0.637577 4 H s + 80 0.639976 5 Li dyy 94 -0.611657 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.161215D+00 + MO Center= -4.8D-01, 8.5D-02, -4.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.045961 7 Li s 65 1.933060 5 Li s + 7 -0.942218 1 Li px 9 0.946583 1 Li pz + 145 -0.920067 7 Li dyz 84 0.898675 5 Li dxy + 139 0.816788 7 Li dyz 28 0.807407 1 Li dyz + 141 0.808492 7 Li dxx 73 -0.804191 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.165182D+00 + MO Center= 5.4D-01, -8.3D-01, 5.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.528444 6 Li s 6 -1.846943 1 Li s + 53 -1.818597 4 H s 33 -1.775243 2 H s + 115 -1.784035 6 Li dyy 98 1.684620 6 Li s + 102 -1.676537 6 Li s 111 -1.062089 6 Li dzz + 106 -1.045325 6 Li dxx 131 0.880786 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.175954D+00 + MO Center= -1.6D-01, -4.6D-01, -2.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.704208 1 Li s 10 2.935671 1 Li s + 94 -1.369828 6 Li s 27 -1.232205 1 Li dyy + 69 -1.051178 5 Li s 127 -1.052021 7 Li s + 108 0.906544 6 Li dxz 65 -0.811456 5 Li s + 114 -0.778399 6 Li dxz 123 -0.779756 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.181340D+00 + MO Center= 4.5D-01, -8.1D-01, 4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.430497 7 Li s 73 -1.329622 5 Li s + 32 1.304544 2 H s 33 1.297548 2 H s + 65 1.260824 5 Li s 131 1.237325 7 Li s + 52 -1.216331 4 H s 53 -1.106688 4 H s + 127 -1.033485 7 Li s 69 0.973248 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.184203D+00 + MO Center= 5.6D-01, -1.2D+00, 5.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.795190 6 Li s 98 1.320339 6 Li s + 117 -1.187499 6 Li dzz 107 1.172157 6 Li dxy + 110 1.154621 6 Li dyz 112 -1.088924 6 Li dxx + 115 -0.972161 6 Li dyy 52 0.810192 4 H s + 65 0.810071 5 Li s 113 -0.804310 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.185954D+00 + MO Center= 1.3D-02, -6.7D-01, 4.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.262521 6 Li s 65 -1.969488 5 Li s + 14 1.826268 1 Li s 123 -1.761939 7 Li s + 6 -1.561981 1 Li s 33 1.381423 2 H s + 114 1.315200 6 Li dxz 53 1.294240 4 H s + 108 -1.288777 6 Li dxz 26 -0.996326 1 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.187379D+00 + MO Center= -6.2D-02, 5.5D-02, -5.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.821270 4 H s 32 -0.730505 2 H s + 52 0.726532 4 H s 135 0.687199 7 Li dxx + 95 -0.675498 6 Li px 82 -0.640619 5 Li dzz + 79 0.632519 5 Li dxz 137 -0.621537 7 Li dxz + 127 -0.595485 7 Li s 144 0.586412 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.204760D+00 + MO Center= -4.2D-01, -1.2D+00, -4.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.962919 1 Li s 94 1.961791 6 Li s + 102 1.351900 6 Li s 98 -1.097534 6 Li s + 21 -1.076460 1 Li dyy 112 -1.063697 6 Li dxx + 117 -1.050737 6 Li dzz 108 1.010378 6 Li dxz + 114 -0.746180 6 Li dxz 33 0.729944 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.214678D+00 + MO Center= 5.4D-01, -8.7D-01, 2.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.283343 5 Li s 123 -1.825035 7 Li s + 107 -1.020699 6 Li dxy 110 0.971234 6 Li dyz + 86 -0.892408 5 Li dyy 83 -0.838173 5 Li dxx + 88 -0.782311 5 Li dzz 82 -0.773457 5 Li dzz + 52 0.763498 4 H s 141 0.764378 7 Li dxx + + Vector 125 Occ=0.000000D+00 E= 1.217227D+00 + MO Center= -7.3D-01, -4.7D-01, -4.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.603065 6 Li s 98 1.675366 6 Li s + 123 -1.669520 7 Li s 20 1.055225 1 Li dxz + 127 -1.003705 7 Li s 69 -0.945838 5 Li s + 6 -0.903348 1 Li s 26 -0.901291 1 Li dxz + 135 0.893741 7 Li dxx 65 -0.809791 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.231101D+00 + MO Center= -9.2D-01, -1.3D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.629253 4 H s 33 1.617554 2 H s + 73 -1.063569 5 Li s 131 1.036617 7 Li s + 22 -0.847728 1 Li dyz 19 0.834778 1 Li dxy + 25 -0.789036 1 Li dxy 28 0.782592 1 Li dyz + 18 -0.713630 1 Li dxx 23 0.698786 1 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.253435D+00 + MO Center= -8.0D-01, -1.1D+00, -7.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.124020 6 Li s 19 -1.059399 1 Li dxy + 22 -1.014229 1 Li dyz 32 1.013364 2 H s + 52 0.993606 4 H s 10 0.980873 1 Li s + 33 -0.705171 2 H s 53 -0.695352 4 H s + 112 -0.659924 6 Li dxx 117 -0.656379 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.287593D+00 + MO Center= -7.3D-01, -1.1D+00, -7.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.746846 6 Li s 10 -2.290424 1 Li s + 20 1.439852 1 Li dxz 65 1.194876 5 Li s + 123 1.198457 7 Li s 69 1.164024 5 Li s + 127 1.168193 7 Li s 26 -1.093935 1 Li dxz + 143 -0.844681 7 Li dxz 85 -0.836174 5 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.325280D+00 + MO Center= 1.9D-01, 2.5D+00, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.866107 8 H s 41 5.826847 3 H s + 47 2.703894 3 H px 49 2.675714 3 H pz + 154 2.683383 8 H px 156 2.658794 8 H pz + 14 1.825780 1 Li s 102 -1.592187 6 Li s + 6 -1.466166 1 Li s 42 1.367592 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.325793D+00 + MO Center= -9.2D-01, -1.2D+00, -9.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.102506 1 Li dyz 25 -1.086014 1 Li dxy + 22 -1.055531 1 Li dyz 19 1.041939 1 Li dxy + 9 0.745713 1 Li pz 7 -0.726542 1 Li px + 18 0.636871 1 Li dxx 23 -0.633417 1 Li dzz + 29 0.626134 1 Li dzz 24 -0.600370 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.388797D+00 + MO Center= 1.1D-01, -6.5D-01, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.773345 7 Li s 65 2.725553 5 Li s + 146 -1.175275 7 Li dzz 83 -1.153028 5 Li dxx + 98 -1.082007 6 Li s 141 -1.018026 7 Li dxx + 88 -1.001515 5 Li dzz 144 -0.926611 7 Li dyy + 86 -0.912813 5 Li dyy 136 0.866467 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.446842D+00 + MO Center= 3.5D-01, -9.5D-01, 3.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.991051 5 Li s 123 -3.958203 7 Li s + 83 -1.484420 5 Li dxx 146 1.474093 7 Li dzz + 86 -1.404445 5 Li dyy 144 1.392743 7 Li dyy + 88 -1.334691 5 Li dzz 141 1.326453 7 Li dxx + 80 -0.924470 5 Li dyy 138 0.927334 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.487460D+00 + MO Center= -3.2D-01, -4.6D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.241003 5 Li s 123 12.050870 7 Li s + 6 11.059320 1 Li s 94 8.839491 6 Li s + 86 -4.083424 5 Li dyy 88 -4.089692 5 Li dzz + 83 -4.034904 5 Li dxx 141 -4.023746 7 Li dxx + 144 -4.018222 7 Li dyy 146 -3.977734 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.516957D+00 + MO Center= -4.1D-01, 3.4D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.908833 7 Li s 65 15.705580 5 Li s + 141 5.244406 7 Li dxx 144 5.227586 7 Li dyy + 86 -5.159256 5 Li dyy 88 -5.175425 5 Li dzz + 146 5.169065 7 Li dzz 83 -5.095075 5 Li dxx + 119 2.732592 7 Li s 61 -2.697454 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.537935D+00 + MO Center= 7.2D-01, -1.1D+00, 6.9D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.310723 6 Li s 65 -8.640276 5 Li s + 123 -8.534879 7 Li s 112 -7.193395 6 Li dxx + 117 -7.190585 6 Li dzz 115 -6.689769 6 Li dyy + 109 -3.640964 6 Li dyy 90 -3.542902 6 Li s + 106 -3.254033 6 Li dxx 111 -3.240716 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.596339D+00 + MO Center= -8.1D-01, -1.2D+00, -8.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.285501 1 Li s 24 -7.423107 1 Li dxx + 29 -7.419632 1 Li dzz 27 -7.076557 1 Li dyy + 65 -6.491153 5 Li s 123 -6.499990 7 Li s + 94 -6.406278 6 Li s 2 -3.660554 1 Li s + 21 -3.596358 1 Li dyy 18 -3.474745 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.262670D+00 + MO Center= 3.6D-01, 2.7D+00, 3.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.586801 1 Li s 148 2.163030 8 H s + 131 -1.826695 7 Li s 73 -1.807120 5 Li s + 149 -1.412677 8 H s 147 -1.295678 8 H s + 42 -0.985634 3 H s 40 -0.926674 3 H s + 41 0.836243 3 H s 150 0.698839 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.334508D+00 + MO Center= 1.7D-01, 2.7D+00, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.859049 3 H s 102 3.808760 6 Li s + 148 -3.342223 8 H s 14 -2.761058 1 Li s + 42 -2.327954 3 H s 149 1.886691 8 H s + 43 1.852388 3 H s 150 -1.552313 8 H s + 40 -1.281839 3 H s 147 0.915244 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.391174D+00 + MO Center= 1.1D-01, -1.1D+00, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.078878 2 H s 52 2.948169 4 H s + 31 -2.048386 2 H s 51 -1.967670 4 H s + 33 -1.892767 2 H s 53 -1.840020 4 H s + 98 1.423795 6 Li s 30 1.192346 2 H s + 50 1.145813 4 H s 6 0.922650 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395788D+00 + MO Center= 2.3D-01, -1.2D+00, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.420845 4 H s 32 3.293714 2 H s + 51 2.073924 4 H s 31 -1.993098 2 H s + 53 1.302162 4 H s 33 -1.233141 2 H s + 50 -1.192030 4 H s 30 1.145583 2 H s + 97 -0.730138 6 Li pz 95 0.695533 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.189086D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.622083 8 H s 41 0.612886 3 H s + 14 0.552243 1 Li s 44 0.530674 3 H px + 46 0.525674 3 H pz 151 -0.519193 8 H px + 153 -0.514829 8 H pz 42 -0.480201 3 H s + 47 -0.418827 3 H px 49 -0.414831 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.529540D+00 + MO Center= 3.0D-01, 2.7D+00, 3.1D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.897703 5 Li s 123 -0.878827 7 Li s + 153 0.642078 8 H pz 151 -0.635243 8 H px + 46 0.557695 3 H pz 44 -0.552128 3 H px + 156 -0.332401 8 H pz 154 0.329504 8 H px + 88 -0.296010 5 Li dzz 49 -0.290971 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.565375D+00 + MO Center= 3.2D-01, 2.6D+00, 3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.356222 7 Li s 65 1.325576 5 Li s + 152 0.925853 8 H py 6 -0.743266 1 Li s + 45 0.742983 3 H py 141 -0.557563 7 Li dxx + 88 -0.551800 5 Li dzz 146 -0.531916 7 Li dzz + 83 -0.517609 5 Li dxx 27 0.495279 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.750420D+00 + MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.086393 2 H s 52 -1.081375 4 H s + 35 -0.739416 2 H py 55 0.737867 4 H py + 38 0.505917 2 H py 58 -0.503572 4 H py + 56 0.413323 4 H pz 34 -0.408353 2 H px + 68 0.317767 5 Li pz 124 -0.317818 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.777926D+00 + MO Center= 1.4D-01, -7.8D-01, 1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.888997 6 Li s 32 0.863122 2 H s + 52 0.854499 4 H s 35 -0.718442 2 H py + 55 -0.718600 4 H py 10 -0.696752 1 Li s + 102 0.617876 6 Li s 14 -0.520159 1 Li s + 38 0.501385 2 H py 58 0.500139 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.797288D+00 + MO Center= 2.3D-01, 2.7D+00, 2.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.676544 3 H pz 44 0.671385 3 H px + 153 0.601900 8 H pz 151 -0.597328 8 H px + 49 0.494522 3 H pz 47 -0.490593 3 H px + 156 -0.450095 8 H pz 154 0.447120 8 H px + 123 0.256266 7 Li s 65 -0.254664 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.815988D+00 + MO Center= 2.2D-01, 2.4D+00, 2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.929501 3 H py 152 -0.813016 8 H py + 65 0.724128 5 Li s 123 0.714818 7 Li s + 48 -0.702102 3 H py 155 0.621988 8 H py + 102 -0.509607 6 Li s 94 -0.461643 6 Li s + 98 0.397965 6 Li s 14 0.392279 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.825512D+00 + MO Center= 1.1D-01, -1.2D+00, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.878502 2 H pz 54 -0.844159 4 H px + 39 -0.645992 2 H pz 57 0.619591 4 H px + 9 -0.550076 1 Li pz 32 0.523045 2 H s + 7 0.515757 1 Li px 52 -0.496116 4 H s + 24 0.310174 1 Li dxx 29 -0.306660 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.842368D+00 + MO Center= 1.5D-01, -1.1D+00, 7.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.418933 1 Li s 6 1.411028 1 Li s + 123 0.876501 7 Li s 65 0.868626 5 Li s + 102 0.830891 6 Li s 54 -0.821647 4 H px + 52 -0.797423 4 H s 32 -0.774149 2 H s + 36 -0.776893 2 H pz 57 0.633600 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.971766D+00 + MO Center= 1.5D-01, -1.1D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.948322 5 Li s 123 -0.916000 7 Li s + 56 -0.809609 4 H pz 34 0.798987 2 H px + 59 0.727258 4 H pz 37 -0.716883 2 H px + 55 0.456943 4 H py 35 -0.453568 2 H py + 38 0.403508 2 H py 58 -0.405460 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.995216D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.731322 6 Li s 34 0.780633 2 H px + 56 0.775751 4 H pz 37 -0.710317 2 H px + 59 -0.705048 4 H pz 6 0.568791 1 Li s + 65 -0.520768 5 Li s 123 -0.507234 7 Li s + 115 -0.435048 6 Li dyy 102 -0.403565 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.313337D+00 + MO Center= -1.0D-01, -4.0D-01, 3.2D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.787809 7 Li s 65 2.672057 5 Li s + 94 2.627246 6 Li s 6 -1.746369 1 Li s + 118 -0.917802 7 Li s 60 -0.875771 5 Li s + 89 -0.865472 6 Li s 141 -0.728560 7 Li dxx + 144 -0.709580 7 Li dyy 146 -0.707857 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.334166D+00 + MO Center= -3.6D-01, 2.7D-01, -4.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.440390 5 Li s 123 -3.380784 7 Li s + 60 -1.141410 5 Li s 118 1.127533 7 Li s + 88 -0.915441 5 Li dzz 86 -0.904733 5 Li dyy + 83 -0.898686 5 Li dxx 141 0.898390 7 Li dxx + 144 0.889143 7 Li dyy 146 0.882719 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.361792D+00 + MO Center= -5.9D-01, -9.6D-01, -6.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.417428 1 Li s 65 1.609295 5 Li s + 123 1.534077 7 Li s 94 -1.271889 6 Li s + 1 -1.222329 1 Li s 14 1.160829 1 Li s + 2 0.980371 1 Li s 27 -0.870945 1 Li dyy + 24 -0.846701 1 Li dxx 29 -0.846064 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.408518D+00 + MO Center= 2.6D-01, -1.4D+00, 2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.038248 6 Li s 6 2.715004 1 Li s + 89 -1.238763 6 Li s 90 1.047968 6 Li s + 1 -0.904383 1 Li s 65 -0.800549 5 Li s + 112 -0.794528 6 Li dxx 117 -0.793515 6 Li dzz + 123 -0.788251 7 Li s 106 -0.782567 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.795715D+00 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.522570 8 H s 41 1.504289 3 H s + 102 -1.208187 6 Li s 14 1.159692 1 Li s + 47 0.939458 3 H px 154 0.936446 8 H px + 49 0.930566 3 H pz 156 0.927831 8 H pz + 44 -0.816480 3 H px 151 -0.817340 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782967D+00 - MO Center= -2.2D+00, 3.1D-01, 1.4D+00, r^2= 1.2D+00 + Vector 1 Occ=1.000000D+00 E=-1.782928D+00 + MO Center= 1.6D-01, 3.2D-01, -9.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.575666 7 Li s 119 0.428945 7 Li s + 60 0.471972 5 Li s 61 0.351475 5 Li s + 118 0.349009 7 Li s 119 0.259757 7 Li s + 65 0.065040 5 Li s 123 0.048840 7 Li s + 14 -0.030076 1 Li s 83 -0.027585 5 Li dxx + 86 -0.027026 5 Li dyy 88 -0.027087 5 Li dzz - Vector 2 Occ=1.000000D+00 E=-1.782959D+00 - MO Center= 1.4D+00, 3.3D-01, -2.2D+00, r^2= 1.2D+00 + Vector 2 Occ=1.000000D+00 E=-1.782925D+00 + MO Center= -9.6D-01, 3.2D-01, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.575647 5 Li s 61 0.429089 5 Li s + 118 0.471902 7 Li s 119 0.351932 7 Li s + 60 -0.348920 5 Li s 61 -0.260362 5 Li s + 123 0.061915 7 Li s 65 -0.045068 5 Li s + 73 0.039461 5 Li s 131 -0.037238 7 Li s + 144 -0.026164 7 Li dyy 146 -0.025979 7 Li dzz - Vector 3 Occ=1.000000D+00 E=-1.761602D+00 - MO Center= 1.1D+00, -1.6D+00, 1.1D+00, r^2= 1.6D-01 + Vector 3 Occ=1.000000D+00 E=-1.760766D+00 + MO Center= 1.1D+00, -1.6D+00, 1.1D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586443 6 Li s 90 0.434926 6 Li s + 89 0.585642 6 Li s 90 0.434382 6 Li s + 94 0.085703 6 Li s 1 0.041549 1 Li s + 112 -0.039100 6 Li dxx 117 -0.039137 6 Li dzz + 115 -0.035431 6 Li dyy 2 0.031714 1 Li s + 102 -0.027545 6 Li s 98 0.025568 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.760272D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.6D-01 + Vector 4 Occ=1.000000D+00 E=-1.759834D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.586631 1 Li s 2 0.433175 1 Li s + 1 0.585859 1 Li s 2 0.432570 1 Li s + 6 0.098916 1 Li s 24 -0.045238 1 Li dxx + 29 -0.045244 1 Li dzz 27 -0.042901 1 Li dyy + 89 -0.041819 6 Li s 10 0.041116 1 Li s + 90 -0.030691 6 Li s 14 -0.025285 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.787744D-01 - MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.792978D-01 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248473 3 H s 148 0.243050 8 H s - 42 0.196939 3 H s 149 0.197609 8 H s - 40 0.180466 3 H s 147 0.179815 8 H s + 41 0.248541 3 H s 148 0.242980 8 H s + 42 0.197063 3 H s 149 0.196938 8 H s + 40 0.180619 3 H s 147 0.179957 8 H s + 14 -0.126981 1 Li s 131 0.084169 7 Li s + 73 0.083359 5 Li s 10 -0.039621 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.850983D-01 + Vector 6 Occ=1.000000D+00 E=-2.856354D-01 MO Center= 1.1D-01, -1.1D+00, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.284772 2 H s 52 0.282067 4 H s - 94 0.193232 6 Li s 6 0.189920 1 Li s - 31 0.168880 2 H s 51 0.166894 4 H s + 32 0.287210 2 H s 52 0.284432 4 H s + 6 0.190628 1 Li s 94 0.189939 6 Li s + 31 0.169171 2 H s 51 0.167129 4 H s + 98 0.135809 6 Li s 33 -0.130071 2 H s + 53 -0.129594 4 H s 123 0.121116 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.532455D-01 + Vector 7 Occ=1.000000D+00 E=-2.526988D-01 MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.317876 4 H s 32 0.314279 2 H s - 51 -0.189817 4 H s 31 0.188314 2 H s - 65 -0.153168 5 Li s 123 0.152665 7 Li s + 52 -0.321597 4 H s 32 0.317829 2 H s + 51 -0.189809 4 H s 31 0.188282 2 H s + 65 -0.152338 5 Li s 123 0.151829 7 Li s + 50 -0.125743 4 H s 30 0.124635 2 H s + 61 0.057520 5 Li s 119 -0.057673 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.567766D-01 - MO Center= -8.7D-01, 8.9D-01, -3.8D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.567420D-01 + MO Center= -8.8D-01, 8.8D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.415745 7 Li s 123 0.411189 7 Li s - 65 0.374496 5 Li s 69 0.368635 5 Li s - 14 0.269415 1 Li s 102 -0.255870 6 Li s - 98 -0.180330 6 Li s 10 0.173816 1 Li s - 124 -0.164442 7 Li px + 127 0.414793 7 Li s 123 0.410972 7 Li s + 65 0.374198 5 Li s 69 0.367521 5 Li s + 14 0.279945 1 Li s 102 -0.265824 6 Li s + 10 0.178727 1 Li s 98 -0.179556 6 Li s + 124 -0.165080 7 Li px 68 -0.150372 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.545749D-01 - MO Center= -2.4D-01, 1.0D+00, -7.0D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.544802D-01 + MO Center= -2.5D-01, 1.0D+00, -7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.484618 5 Li s 127 -0.449272 7 Li s - 65 0.401331 5 Li s 123 -0.363129 7 Li s - 73 0.314959 5 Li s 131 -0.313807 7 Li s - 68 -0.172469 5 Li pz 53 -0.165775 4 H s - 124 0.156178 7 Li px 33 0.152794 2 H s + 69 0.484879 5 Li s 127 -0.449798 7 Li s + 65 0.401802 5 Li s 123 -0.363631 7 Li s + 73 0.313705 5 Li s 131 -0.312791 7 Li s + 68 -0.173050 5 Li pz 53 -0.170060 4 H s + 33 0.156820 2 H s 124 0.156685 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.432523D-01 + Vector 10 Occ=0.000000D+00 E=-1.433376D-01 MO Center= 1.5D+00, -1.3D+00, 1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.733402 6 Li s 102 0.475248 6 Li s - 94 0.265904 6 Li s 6 -0.235771 1 Li s - 14 -0.228494 1 Li s 33 -0.227459 2 H s - 53 -0.225985 4 H s 43 -0.178821 3 H s - 150 0.159093 8 H s + 98 0.747599 6 Li s 102 0.469477 6 Li s + 94 0.268512 6 Li s 33 -0.236410 2 H s + 53 -0.234822 4 H s 6 -0.229032 1 Li s + 14 -0.213950 1 Li s 43 -0.176672 3 H s + 150 0.156887 8 H s 95 0.122566 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.331461D-01 - MO Center= -7.1D-01, -2.5D+00, -7.1D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.334577D-01 + MO Center= -7.4D-01, -2.5D+00, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.745184 1 Li s 10 0.437086 1 Li s - 98 0.417989 6 Li s 33 -0.348710 2 H s - 53 -0.345161 4 H s 6 0.291492 1 Li s - 73 -0.251221 5 Li s 131 -0.247495 7 Li s - 12 -0.199153 1 Li py + 14 0.757930 1 Li s 10 0.437997 1 Li s + 98 0.404386 6 Li s 33 -0.343023 2 H s + 53 -0.339477 4 H s 6 0.296312 1 Li s + 73 -0.252763 5 Li s 131 -0.249304 7 Li s + 12 -0.198718 1 Li py 102 -0.158708 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.078531D-01 - MO Center= -6.4D-02, -8.9D-01, -4.4D-02, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.076930D-01 + MO Center= -7.9D-02, -8.8D-01, -5.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.981042 1 Li s 102 -0.586383 6 Li s - 100 -0.434949 6 Li py 98 -0.253111 6 Li s - 130 0.237783 7 Li pz 70 0.232555 5 Li px - 99 -0.193519 6 Li px 101 -0.191549 6 Li pz - 129 -0.162099 7 Li py 15 0.160174 1 Li px + 14 0.973564 1 Li s 102 -0.556154 6 Li s + 100 -0.429660 6 Li py 98 -0.251932 6 Li s + 130 0.242233 7 Li pz 70 0.236544 5 Li px + 99 -0.201076 6 Li px 101 -0.198682 6 Li pz + 73 -0.172368 5 Li s 131 -0.170410 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.058713D-01 - MO Center= -9.2D-02, -4.3D-02, 1.2D-02, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.056864D-01 + MO Center= -1.0D-01, -4.0D-02, 1.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.927574 5 Li s 131 -0.907272 7 Li s - 33 0.563059 2 H s 53 -0.535646 4 H s - 128 -0.430509 7 Li px 72 0.412110 5 Li pz - 127 -0.380340 7 Li s 69 0.370443 5 Li s - 101 -0.252125 6 Li pz 17 0.250222 1 Li pz + 73 0.940304 5 Li s 131 -0.916875 7 Li s + 33 0.578099 2 H s 53 -0.544558 4 H s + 128 -0.433731 7 Li px 72 0.413226 5 Li pz + 127 -0.388107 7 Li s 69 0.377042 5 Li s + 17 0.251951 1 Li pz 101 -0.253115 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.039517D-01 - MO Center= 5.1D-01, 1.5D-01, 4.0D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.040121D-01 + MO Center= 5.3D-01, 1.3D-01, 4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.599102 6 Li s 43 -1.103759 3 H s - 150 1.045529 8 H s 14 -0.904357 1 Li s - 10 0.604707 1 Li s 100 0.511387 6 Li py - 53 -0.444497 4 H s 33 -0.402484 2 H s - 104 0.307420 6 Li py 98 -0.282336 6 Li s + 102 1.591074 6 Li s 43 -1.106033 3 H s + 150 1.045459 8 H s 14 -0.897232 1 Li s + 10 0.615968 1 Li s 100 0.522990 6 Li py + 53 -0.455014 4 H s 33 -0.404353 2 H s + 104 0.301490 6 Li py 131 -0.276876 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.639996D-02 - MO Center= 1.3D-01, -1.0D+00, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.644938D-02 + MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.597741 2 H s 53 -0.595480 4 H s - 129 0.462080 7 Li py 131 -0.460914 7 Li s - 71 -0.451190 5 Li py 73 0.446217 5 Li s - 101 -0.415497 6 Li pz 99 0.407180 6 Li px - 70 0.269332 5 Li px 130 -0.270130 7 Li pz + 33 0.606902 2 H s 53 -0.605044 4 H s + 131 -0.481006 7 Li s 73 0.466082 5 Li s + 129 0.460057 7 Li py 71 -0.448865 5 Li py + 101 -0.421618 6 Li pz 99 0.413009 6 Li px + 70 0.267272 5 Li px 130 -0.268029 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.047636D-02 - MO Center= -1.1D-01, 5.5D-01, -1.4D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.046507D-02 + MO Center= -1.2D-01, 5.8D-01, -1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.489584 1 Li s 102 -0.970613 6 Li s - 10 -0.502963 1 Li s 71 -0.502249 5 Li py - 129 -0.501876 7 Li py 150 -0.501164 8 H s - 73 -0.395431 5 Li s 131 -0.394479 7 Li s - 127 0.301340 7 Li s 100 0.296412 6 Li py + 14 1.491608 1 Li s 102 -0.964891 6 Li s + 10 -0.523227 1 Li s 71 -0.504496 5 Li py + 129 -0.504173 7 Li py 150 -0.501463 8 H s + 73 -0.399516 5 Li s 131 -0.399092 7 Li s + 127 0.307467 7 Li s 69 0.293931 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.447989D-02 - MO Center= 2.8D-01, 1.9D+00, 3.0D-01, r^2= 3.1D+01 + Vector 17 Occ=0.000000D+00 E=-7.422417D-02 + MO Center= 2.8D-01, 1.8D+00, 3.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.440833 1 Li s 131 -3.862742 7 Li s - 73 -3.797511 5 Li s 102 -1.868294 6 Li s - 10 1.081793 1 Li s 16 0.875175 1 Li py - 134 0.739938 7 Li pz 74 0.720158 5 Li px - 15 0.691055 1 Li px 17 0.693009 1 Li pz + 14 8.408487 1 Li s 131 -3.810520 7 Li s + 73 -3.741622 5 Li s 102 -1.959715 6 Li s + 10 1.109824 1 Li s 16 0.857701 1 Li py + 134 0.727317 7 Li pz 74 0.707415 5 Li px + 15 0.684140 1 Li px 17 0.686926 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.245444D-02 - MO Center= 3.4D-01, -9.1D-01, 3.0D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.235484D-02 + MO Center= 3.3D-01, -9.0D-01, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.913148 4 H s 33 0.903853 2 H s - 101 -0.791855 6 Li pz 99 0.787447 6 Li px - 73 0.718279 5 Li s 131 -0.688926 7 Li s - 130 0.492857 7 Li pz 70 -0.473742 5 Li px - 13 -0.392679 1 Li pz 11 0.382969 1 Li px + 53 -0.930457 4 H s 33 0.919306 2 H s + 101 -0.802805 6 Li pz 99 0.797748 6 Li px + 73 0.735546 5 Li s 131 -0.715027 7 Li s + 130 0.496291 7 Li pz 70 -0.477003 5 Li px + 13 -0.395419 1 Li pz 11 0.386089 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.071214D-02 - MO Center= 4.5D-01, -2.3D-02, 4.5D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.052755D-02 + MO Center= 4.5D-01, -7.4D-03, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.066179 6 Li s 150 2.094212 8 H s - 14 -1.692905 1 Li s 43 -1.646952 3 H s - 98 1.018740 6 Li s 131 -0.999600 7 Li s - 73 -0.978419 5 Li s 127 -0.887913 7 Li s - 69 -0.880392 5 Li s 104 0.811755 6 Li py + 102 2.950349 6 Li s 150 2.127054 8 H s + 14 -1.793194 1 Li s 43 -1.650840 3 H s + 98 0.963311 6 Li s 127 -0.911330 7 Li s + 69 -0.903604 5 Li s 131 -0.883787 7 Li s + 73 -0.865390 5 Li s 128 -0.819678 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.484113D-02 - MO Center= 4.6D-01, -1.2D+00, 4.4D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.458674D-02 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.241615 6 Li s 73 -3.564066 5 Li s - 131 -3.568436 7 Li s 43 -1.731863 3 H s - 14 -1.496760 1 Li s 98 1.382416 6 Li s - 53 -1.296706 4 H s 33 -1.288011 2 H s - 103 -1.259274 6 Li px 105 -1.240026 6 Li pz + 102 9.469229 6 Li s 73 -3.800631 5 Li s + 131 -3.808729 7 Li s 43 -1.759475 3 H s + 98 1.465163 6 Li s 53 -1.366085 4 H s + 33 -1.356798 2 H s 103 -1.297902 6 Li px + 105 -1.277115 6 Li pz 14 -1.258597 1 Li s - Vector 21 Occ=0.000000D+00 E=-6.207713D-02 - MO Center= -7.3D-01, -2.3D+00, -7.2D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.173599D-02 + MO Center= -7.2D-01, -2.2D+00, -7.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.244018 6 Li s 14 -2.135446 1 Li s - 10 1.271683 1 Li s 98 -1.089012 6 Li s - 73 -0.978798 5 Li s 43 -0.914981 3 H s - 150 0.916279 8 H s 131 -0.899614 7 Li s - 15 -0.807541 1 Li px 100 -0.811251 6 Li py + 102 3.580713 6 Li s 14 -2.829688 1 Li s + 10 1.240653 1 Li s 98 -1.128063 6 Li s + 150 0.974789 8 H s 43 -0.963022 3 H s + 15 -0.903011 1 Li px 17 -0.851785 1 Li pz + 100 -0.852356 6 Li py 73 -0.822913 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.151545D-02 - MO Center= 4.8D-01, -5.6D-02, 5.1D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.137955D-02 + MO Center= 4.6D-01, -9.7D-02, 4.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.615001 7 Li s 73 2.582556 5 Li s - 103 -1.264609 6 Li px 105 1.240931 6 Li pz - 132 -1.057998 7 Li px 76 1.052064 5 Li pz - 101 1.003752 6 Li pz 99 -0.993106 6 Li px - 17 -0.853573 1 Li pz 13 -0.817356 1 Li pz + 131 -2.778994 7 Li s 73 2.736117 5 Li s + 103 -1.250996 6 Li px 105 1.216306 6 Li pz + 132 -1.072514 7 Li px 76 1.066765 5 Li pz + 101 1.011866 6 Li pz 99 -0.996783 6 Li px + 13 -0.834886 1 Li pz 11 0.805204 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.631954D-02 - MO Center= 2.0D+00, -3.6D-01, 2.0D+00, r^2= 3.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.600201D-02 + MO Center= 2.0D+00, -3.5D-01, 2.0D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.112978 1 Li s 102 -5.879410 6 Li s - 73 -3.345890 5 Li s 131 -3.337082 7 Li s - 10 2.887526 1 Li s 150 -1.984561 8 H s - 15 1.771702 1 Li px 17 1.727301 1 Li pz - 43 1.706600 3 H s 103 1.661194 6 Li px + 14 12.450399 1 Li s 102 -5.359801 6 Li s + 73 -3.286717 5 Li s 131 -3.275683 7 Li s + 10 2.955785 1 Li s 150 -1.998880 8 H s + 43 1.716940 3 H s 15 1.670510 1 Li px + 17 1.626793 1 Li pz 103 1.555713 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.260376D-02 - MO Center= -1.0D+00, 1.6D+00, -7.7D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.207753D-02 + MO Center= -1.0D+00, 1.6D+00, -7.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.746665 1 Li pz 132 -0.722115 7 Li px - 15 0.718303 1 Li px 76 0.661046 5 Li pz - 128 -0.639465 7 Li px 72 0.620122 5 Li pz - 13 -0.555061 1 Li pz 11 0.541260 1 Li px - 103 -0.527063 6 Li px 105 0.487289 6 Li pz + 73 -0.813710 5 Li s 17 -0.804794 1 Li pz + 15 0.781399 1 Li px 128 -0.642680 7 Li px + 72 0.622373 5 Li pz 132 -0.591491 7 Li px + 131 0.570472 7 Li s 13 -0.562001 1 Li pz + 11 0.549343 1 Li px 76 0.530956 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.182479D-02 - MO Center= -1.1D+00, 9.3D-01, -1.3D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.128250D-02 + MO Center= -1.1D+00, 8.8D-01, -1.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.906475 6 Li s 14 3.436052 1 Li s - 131 -3.350760 7 Li s 73 -3.307626 5 Li s - 98 1.472378 6 Li s 43 -1.103078 3 H s - 134 1.085445 7 Li pz 74 1.075586 5 Li px - 16 0.982019 1 Li py 76 -0.955557 5 Li pz + 14 3.590524 1 Li s 102 3.459214 6 Li s + 131 -3.215845 7 Li s 73 -3.141500 5 Li s + 98 1.445382 6 Li s 43 -1.105045 3 H s + 134 1.046479 7 Li pz 74 1.032489 5 Li px + 16 0.972648 1 Li py 76 -0.909713 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.755440D-02 - MO Center= 7.2D-01, -2.7D+00, 7.1D-01, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.687322D-02 + MO Center= 7.9D-01, -2.6D+00, 7.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.828583 1 Li s 73 -3.816522 5 Li s - 131 -3.774135 7 Li s 102 3.009820 6 Li s - 98 1.692266 6 Li s 16 1.611874 1 Li py - 33 -1.518263 2 H s 53 -1.514339 4 H s - 104 1.287946 6 Li py 103 -1.239892 6 Li px + 14 4.676865 1 Li s 73 -3.734353 5 Li s + 131 -3.681457 7 Li s 102 2.978310 6 Li s + 98 1.909239 6 Li s 33 -1.643075 2 H s + 53 -1.637818 4 H s 16 1.578243 1 Li py + 104 1.245058 6 Li py 103 -1.209121 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.615090D-02 - MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.565494D-02 + MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.966274 7 Li s 73 4.899776 5 Li s - 17 1.988622 1 Li pz 15 -1.961823 1 Li px - 132 -1.049213 7 Li px 76 1.028853 5 Li pz - 127 -0.784141 7 Li s 69 0.779730 5 Li s - 33 0.530913 2 H s 53 -0.532985 4 H s + 131 -4.977682 7 Li s 73 4.918263 5 Li s + 17 1.985810 1 Li pz 15 -1.961055 1 Li px + 132 -1.043237 7 Li px 76 1.024381 5 Li pz + 127 -0.853018 7 Li s 69 0.847768 5 Li s + 33 0.565660 2 H s 53 -0.568440 4 H s - Vector 28 Occ=0.000000D+00 E=-4.301698D-02 - MO Center= -1.3D+00, -4.7D-01, -1.2D+00, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.230335D-02 + MO Center= -1.3D+00, -4.6D-01, -1.2D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.864598 6 Li s 73 -6.411374 5 Li s - 131 -6.243894 7 Li s 10 -2.100175 1 Li s - 16 2.067328 1 Li py 104 2.024153 6 Li py - 98 1.596304 6 Li s 103 -1.588561 6 Li px - 105 -1.555490 6 Li pz 76 -1.138030 5 Li pz + 102 12.679272 6 Li s 73 -6.524773 5 Li s + 131 -6.372015 7 Li s 10 -2.138226 1 Li s + 16 2.074812 1 Li py 104 1.979746 6 Li py + 98 1.754784 6 Li s 103 -1.529967 6 Li px + 105 -1.496861 6 Li pz 76 -1.175415 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.003443D-02 - MO Center= -1.9D+00, -1.4D+00, -1.4D+00, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.928263D-02 + MO Center= 4.9D-01, -1.6D+00, 5.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.502668 5 Li s 102 -6.411487 6 Li s - 14 -5.587798 1 Li s 131 5.271090 7 Li s - 16 -2.263068 1 Li py 76 1.726725 5 Li pz - 98 -1.671921 6 Li s 132 1.382154 7 Li px - 15 -1.264889 1 Li px 17 -1.223878 1 Li pz + 73 2.799650 5 Li s 131 -2.336992 7 Li s + 76 1.137108 5 Li pz 132 -1.012963 7 Li px + 133 -0.960225 7 Li py 74 -0.902408 5 Li px + 105 0.869571 6 Li pz 134 0.868018 7 Li pz + 75 0.856364 5 Li py 103 -0.839351 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.997898D-02 - MO Center= 7.8D-01, -1.6D+00, 3.0D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-3.912336D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.426696 7 Li s 73 -3.027108 5 Li s - 132 1.399819 7 Li px 103 1.095636 6 Li px - 134 -1.087355 7 Li pz 74 1.054150 5 Li px - 76 -1.033858 5 Li pz 102 -0.942627 6 Li s - 105 -0.877684 6 Li pz 53 0.818775 4 H s + 102 6.273484 6 Li s 73 -5.895285 5 Li s + 131 -5.779091 7 Li s 14 5.613323 1 Li s + 16 2.223235 1 Li py 98 1.755430 6 Li s + 132 -1.538578 7 Li px 76 -1.501380 5 Li pz + 15 1.290053 1 Li px 17 1.164786 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.624716D-02 - MO Center= -3.7D-01, -1.1D+00, -9.9D-02, r^2= 5.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.581981D-02 + MO Center= -2.7D-01, -1.1D+00, -1.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 21.325698 7 Li s 73 -19.126270 5 Li s - 17 -5.468804 1 Li pz 15 5.242765 1 Li px - 133 -3.808310 7 Li py 127 3.572952 7 Li s - 69 -3.470219 5 Li s 75 3.434016 5 Li py - 134 -3.206959 7 Li pz 74 2.843451 5 Li px + 131 -20.422717 7 Li s 73 19.301000 5 Li s + 17 5.181361 1 Li pz 15 -5.048955 1 Li px + 127 -3.667691 7 Li s 69 3.584409 5 Li s + 133 3.548923 7 Li py 75 -3.375431 5 Li py + 134 3.122492 7 Li pz 74 -2.921742 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.582309D-02 - MO Center= 5.4D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.490296D-02 + MO Center= 4.4D-01, -1.8D-01, 2.3D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.048514 1 Li s 73 -18.631649 5 Li s - 131 -16.334942 7 Li s 102 11.535311 6 Li s - 75 3.495996 5 Li py 133 3.033017 7 Li py - 76 -2.892912 5 Li pz 74 2.791885 5 Li px - 132 -2.630247 7 Li px 104 2.517415 6 Li py + 14 24.970647 1 Li s 73 -17.775482 5 Li s + 131 -16.752255 7 Li s 102 10.174959 6 Li s + 75 3.360012 5 Li py 133 3.131337 7 Li py + 74 2.718066 5 Li px 76 -2.717878 5 Li pz + 134 2.629440 7 Li pz 132 -2.581179 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.705555D-02 - MO Center= -3.3D-01, -8.4D-01, -3.6D-01, r^2= 9.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.619072D-02 + MO Center= -3.3D-01, -8.5D-01, -3.6D-01, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.489087 1 Li s 102 -23.162051 6 Li s - 16 4.851579 1 Li py 104 -4.098367 6 Li py - 131 -3.146987 7 Li s 103 2.954796 6 Li px - 105 2.947308 6 Li pz 134 2.873627 7 Li pz - 74 2.858664 5 Li px 73 -2.821174 5 Li s + 14 29.825059 1 Li s 102 -23.964628 6 Li s + 16 4.848710 1 Li py 104 -4.136126 6 Li py + 103 3.097332 6 Li px 105 3.087271 6 Li pz + 131 -2.908658 7 Li s 74 2.821096 5 Li px + 134 2.834549 7 Li pz 73 -2.596438 5 Li s - Vector 34 Occ=0.000000D+00 E=-2.609438D-02 - MO Center= 5.4D-01, -7.3D-01, 5.2D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.516436D-02 + MO Center= 5.4D-01, -7.7D-01, 5.1D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.451491 6 Li px 105 -4.031215 6 Li pz - 74 -2.771638 5 Li px 134 2.774699 7 Li pz - 17 1.717363 1 Li pz 131 1.664202 7 Li s - 73 -1.555825 5 Li s 102 -1.318695 6 Li s - 15 -1.275954 1 Li px 132 1.261476 7 Li px + 103 4.374825 6 Li px 105 -4.145177 6 Li pz + 74 -2.629028 5 Li px 134 2.618107 7 Li pz + 131 2.484010 7 Li s 73 -2.329604 5 Li s + 133 -1.356201 7 Li py 17 1.338819 1 Li pz + 75 1.332773 5 Li py 132 1.327301 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.577763D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.466150D-02 + MO Center= 1.4D+00, -1.8D+00, 1.3D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.576186 1 Li s 102 -40.013900 6 Li s - 105 7.803215 6 Li pz 103 7.655763 6 Li px - 15 7.433966 1 Li px 17 7.344122 1 Li pz - 10 -2.526024 1 Li s 127 1.705243 7 Li s - 69 1.619404 5 Li s 43 -1.429508 3 H s + 14 42.533402 1 Li s 102 -40.245335 6 Li s + 103 7.749027 6 Li px 105 7.783333 6 Li pz + 15 7.403081 1 Li px 17 7.367198 1 Li pz + 10 -2.311761 1 Li s 127 1.684271 7 Li s + 69 1.626080 5 Li s 43 -1.465091 3 H s - Vector 36 Occ=0.000000D+00 E=-2.259477D-02 - MO Center= -1.2D+00, 3.3D-01, -1.2D+00, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.153578D-02 + MO Center= -1.2D+00, -1.6D-01, -1.2D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.359967 5 Li s 131 -9.311866 7 Li s - 76 4.447042 5 Li pz 132 -4.461093 7 Li px - 105 2.580283 6 Li pz 103 -2.487182 6 Li px - 15 2.014734 1 Li px 17 -1.981465 1 Li pz - 33 -1.796767 2 H s 53 1.765708 4 H s + 131 -4.972285 7 Li s 73 4.928051 5 Li s + 132 -4.002336 7 Li px 76 3.967041 5 Li pz + 15 3.435031 1 Li px 17 -3.370352 1 Li pz + 105 2.419243 6 Li pz 103 -2.292349 6 Li px + 13 1.788422 1 Li pz 11 -1.759004 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.083593D-02 - MO Center= -3.8D-01, 1.7D+00, -2.0D-01, r^2= 8.0D+01 + Vector 37 Occ=0.000000D+00 E=-1.966767D-02 + MO Center= -5.0D-01, 2.2D+00, -2.1D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.278496 5 Li s 131 -20.557867 7 Li s - 15 -7.259670 1 Li px 17 7.031482 1 Li pz - 75 -4.365783 5 Li py 133 4.281702 7 Li py - 74 -4.180466 5 Li px 134 4.113525 7 Li pz - 127 3.524743 7 Li s 69 -3.370335 5 Li s + 73 23.004500 5 Li s 131 -21.889855 7 Li s + 15 -6.903131 1 Li px 17 6.521009 1 Li pz + 75 -4.479817 5 Li py 74 -4.409016 5 Li px + 133 4.364497 7 Li py 134 4.291330 7 Li pz + 127 3.368597 7 Li s 69 -3.140515 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.965271D-02 - MO Center= -1.4D+00, 8.5D-02, -1.5D+00, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-1.888659D-02 + MO Center= -1.3D+00, 2.0D-01, -1.6D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.167755 1 Li s 102 -14.997460 6 Li s - 131 -8.985298 7 Li s 73 -7.995278 5 Li s - 17 5.518636 1 Li pz 15 5.201014 1 Li px - 10 4.475978 1 Li s 69 -3.865229 5 Li s - 127 -3.739290 7 Li s 103 2.410040 6 Li px + 14 36.243266 1 Li s 102 -15.345569 6 Li s + 131 -11.205554 7 Li s 73 -9.548049 5 Li s + 17 5.957482 1 Li pz 15 5.462804 1 Li px + 10 4.558908 1 Li s 69 -3.721208 5 Li s + 127 -3.515815 7 Li s 16 2.614942 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.867861D-02 - MO Center= 4.4D-01, -1.4D+00, 4.8D-01, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.772006D-02 + MO Center= 4.8D-01, -1.7D+00, 5.3D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.169912 1 Li s 131 -16.429460 7 Li s - 73 -15.890796 5 Li s 98 -7.380964 6 Li s - 16 6.145505 1 Li py 134 3.661779 7 Li pz - 74 3.506970 5 Li px 53 3.042187 4 H s - 33 2.961694 2 H s 99 2.613313 6 Li px + 14 26.619858 1 Li s 131 -15.287303 7 Li s + 73 -14.667405 5 Li s 98 -7.371085 6 Li s + 16 6.010513 1 Li py 134 3.561889 7 Li pz + 74 3.400545 5 Li px 102 3.182356 6 Li s + 53 2.788008 4 H s 33 2.694345 2 H s - Vector 40 Occ=0.000000D+00 E=-1.353873D-02 - MO Center= -2.3D-01, -4.5D-01, -2.1D-01, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.289144D-02 + MO Center= -2.8D-01, -3.6D-01, -2.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.295635 6 Li s 14 -29.925430 1 Li s - 10 -9.269439 1 Li s 103 -5.553220 6 Li px - 105 -5.483046 6 Li pz 98 5.097745 6 Li s - 15 -3.567753 1 Li px 17 -3.565966 1 Li pz - 11 -3.198254 1 Li px 13 -3.177848 1 Li pz + 102 35.882049 6 Li s 14 -28.665833 1 Li s + 10 -9.363735 1 Li s 103 -5.659846 6 Li px + 105 -5.590293 6 Li pz 98 5.012099 6 Li s + 73 -3.471180 5 Li s 15 -3.447296 1 Li px + 17 -3.445126 1 Li pz 131 -3.356533 7 Li s - Vector 41 Occ=0.000000D+00 E=-6.582704D-03 - MO Center= -4.1D-01, -8.5D-01, -3.6D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-5.768895D-03 + MO Center= -4.5D-01, -8.8D-01, -4.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.403735 1 Li s 102 -18.633938 6 Li s - 98 -5.276339 6 Li s 15 3.299789 1 Li px - 17 3.263020 1 Li pz 103 2.756529 6 Li px - 105 2.698544 6 Li pz 33 2.594082 2 H s - 53 2.598501 4 H s 43 -2.497284 3 H s + 14 18.266888 1 Li s 102 -16.417445 6 Li s + 98 -5.284646 6 Li s 15 3.170666 1 Li px + 17 3.132754 1 Li pz 33 2.917015 2 H s + 53 2.921375 4 H s 43 -2.469225 3 H s + 103 2.384174 6 Li px 105 2.332259 6 Li pz - Vector 42 Occ=0.000000D+00 E=-2.355285D-03 - MO Center= -2.8D-01, 1.5D+00, -2.5D-01, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E=-2.025361D-03 + MO Center= -2.7D-01, 1.5D+00, -2.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.287898 1 Li s 131 -11.296822 7 Li s - 73 -11.183035 5 Li s 102 7.101676 6 Li s - 10 4.166945 1 Li s 16 2.559832 1 Li py - 69 -2.465416 5 Li s 127 -2.442243 7 Li s - 43 2.309820 3 H s 98 2.234848 6 Li s + 14 15.311278 1 Li s 131 -11.378709 7 Li s + 73 -11.252836 5 Li s 102 7.210749 6 Li s + 10 4.046334 1 Li s 16 2.580262 1 Li py + 69 -2.401533 5 Li s 127 -2.376866 7 Li s + 98 2.350113 6 Li s 43 2.332132 3 H s - Vector 43 Occ=0.000000D+00 E= 3.395153D-03 + Vector 43 Occ=0.000000D+00 E= 3.859710D-03 MO Center= -4.9D-01, -1.2D+00, -4.9D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.003354 5 Li s 131 -8.744010 7 Li s - 15 -3.386397 1 Li px 17 3.368769 1 Li pz - 74 -1.121235 5 Li px 76 1.095482 5 Li pz - 75 -1.089545 5 Li py 134 1.083241 7 Li pz - 132 -1.050763 7 Li px 133 1.031319 7 Li py + 73 8.952955 5 Li s 131 -8.698012 7 Li s + 15 -3.394012 1 Li px 17 3.379824 1 Li pz + 74 -1.107639 5 Li px 75 -1.088400 5 Li py + 76 1.078904 5 Li pz 134 1.070592 7 Li pz + 132 -1.033935 7 Li px 133 1.029226 7 Li py - Vector 44 Occ=0.000000D+00 E= 7.505050D-03 - MO Center= -6.5D-01, 9.3D-01, -6.8D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 8.119633D-03 + MO Center= -6.7D-01, 9.9D-01, -7.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.138036 1 Li s 73 -11.759971 5 Li s - 131 -11.555633 7 Li s 102 -5.237951 6 Li s - 15 3.532073 1 Li px 17 3.500406 1 Li pz - 16 2.520178 1 Li py 75 2.142834 5 Li py - 133 2.099808 7 Li py 74 2.079724 5 Li px + 14 29.538918 1 Li s 73 -11.759280 5 Li s + 131 -11.546868 7 Li s 102 -5.605882 6 Li s + 15 3.579680 1 Li px 17 3.548429 1 Li pz + 16 2.577458 1 Li py 75 2.161079 5 Li py + 133 2.117948 7 Li py 74 2.077151 5 Li px - Vector 45 Occ=0.000000D+00 E= 1.018470D-02 - MO Center= -2.5D-01, -3.6D-01, -2.6D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.052229D-02 + MO Center= -2.7D-01, -4.0D-01, -2.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.816985 1 Li s 102 -9.267874 6 Li s - 10 7.884283 1 Li s 127 -6.146663 7 Li s - 69 -6.100528 5 Li s 98 -4.156043 6 Li s - 11 2.599332 1 Li px 13 2.593585 1 Li pz - 16 2.218202 1 Li py 12 2.151285 1 Li py + 14 12.756301 1 Li s 102 -8.722296 6 Li s + 10 7.990447 1 Li s 127 -6.185569 7 Li s + 69 -6.136084 5 Li s 98 -4.394131 6 Li s + 11 2.631324 1 Li px 13 2.620897 1 Li pz + 16 2.302977 1 Li py 12 2.182011 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.046957D-02 - MO Center= -3.9D-01, -1.1D+00, -3.9D-01, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.130355D-02 + MO Center= -3.8D-01, -1.1D+00, -4.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.603284 5 Li s 131 -14.606827 7 Li s - 33 -5.826953 2 H s 53 5.796731 4 H s - 15 -3.254949 1 Li px 17 3.226825 1 Li pz - 75 -2.481295 5 Li py 133 2.480112 7 Li py - 134 1.940800 7 Li pz 74 -1.910343 5 Li px + 73 14.926332 5 Li s 131 -14.914976 7 Li s + 33 -5.978801 2 H s 53 5.950587 4 H s + 15 -3.337900 1 Li px 17 3.317304 1 Li pz + 75 -2.573164 5 Li py 133 2.564507 7 Li py + 134 1.981423 7 Li pz 74 -1.948815 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.621037D-02 - MO Center= -5.3D-01, 6.9D-01, -3.9D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.668800D-02 + MO Center= -6.0D-01, 6.5D-01, -3.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.553865 5 Li s 131 -10.450042 7 Li s - 127 2.813764 7 Li s 69 -2.688886 5 Li s - 76 2.380878 5 Li pz 134 2.321969 7 Li pz - 74 -2.262329 5 Li px 132 -2.051075 7 Li px - 15 -1.355861 1 Li px 17 1.309039 1 Li pz + 73 12.573339 5 Li s 131 -10.214036 7 Li s + 127 2.886141 7 Li s 69 -2.678757 5 Li s + 76 2.589950 5 Li pz 102 -2.523589 6 Li s + 134 2.365117 7 Li pz 74 -2.312369 5 Li px + 132 -1.947562 7 Li px 33 -1.524379 2 H s - Vector 48 Occ=0.000000D+00 E= 1.673973D-02 - MO Center= 4.3D-01, -1.3D+00, 2.4D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.695470D-02 + MO Center= 5.2D-01, -1.3D+00, 1.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.803965 6 Li s 131 -10.161489 7 Li s - 73 -8.699871 5 Li s 98 -7.820698 6 Li s - 103 -2.934767 6 Li px 53 2.899362 4 H s - 33 2.714260 2 H s 105 -2.705721 6 Li pz - 132 -2.517585 7 Li px 104 2.355679 6 Li py + 102 21.144332 6 Li s 131 -11.163725 7 Li s + 73 -8.142038 5 Li s 98 -7.894915 6 Li s + 53 3.060971 4 H s 103 -3.068000 6 Li px + 33 2.704036 2 H s 132 -2.702779 7 Li px + 105 -2.675507 6 Li pz 104 2.359309 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.298317D-02 - MO Center= -8.1D-01, -1.4D+00, -7.6D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.329648D-02 + MO Center= -8.3D-01, -1.4D+00, -7.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.133399 6 Li s 14 11.697313 1 Li s - 131 -11.706096 7 Li s 73 -11.438667 5 Li s - 98 -9.621327 6 Li s 10 3.402910 1 Li s - 33 3.291589 2 H s 53 3.203383 4 H s - 16 2.444138 1 Li py 150 2.241953 8 H s + 102 12.393181 6 Li s 131 -11.435404 7 Li s + 73 -11.210452 5 Li s 14 10.899307 1 Li s + 98 -9.549317 6 Li s 10 3.402411 1 Li s + 33 3.218625 2 H s 53 3.129345 4 H s + 16 2.362864 1 Li py 150 2.277526 8 H s - Vector 50 Occ=0.000000D+00 E= 2.582649D-02 - MO Center= -2.4D-01, -7.2D-01, -3.0D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.614827D-02 + MO Center= -2.4D-01, -7.5D-01, -3.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.673142 7 Li s 73 20.533416 5 Li s - 17 4.859270 1 Li pz 15 -4.625889 1 Li px - 33 3.676173 2 H s 53 -3.628901 4 H s - 75 -3.447510 5 Li py 133 3.417542 7 Li py - 134 2.943816 7 Li pz 74 -2.854742 5 Li px + 131 -20.269726 7 Li s 73 20.085989 5 Li s + 17 4.780403 1 Li pz 15 -4.534364 1 Li px + 33 3.914049 2 H s 53 -3.856281 4 H s + 75 -3.396056 5 Li py 133 3.372194 7 Li py + 134 2.872941 7 Li pz 74 -2.775956 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.059842D-02 - MO Center= -9.8D-02, -9.5D-01, -2.9D-01, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.096576D-02 + MO Center= 1.6D-01, -6.8D-01, -1.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.171841 1 Li s 102 -16.960048 6 Li s - 73 -10.060011 5 Li s 131 -7.218607 7 Li s - 17 4.361470 1 Li pz 15 4.241138 1 Li px - 10 -3.859318 1 Li s 33 3.776343 2 H s - 103 3.727778 6 Li px 53 3.253637 4 H s + 14 25.606420 1 Li s 102 -12.142462 6 Li s + 73 -10.113202 5 Li s 103 4.067782 6 Li px + 17 3.375599 1 Li pz 33 3.373171 2 H s + 127 -3.151608 7 Li s 15 2.817261 1 Li px + 131 -2.664223 7 Li s 10 -2.603177 1 Li s - Vector 52 Occ=0.000000D+00 E= 3.081264D-02 - MO Center= 1.3D-01, -4.1D-01, 2.2D-01, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 3.108677D-02 + MO Center= -1.6D-01, -7.3D-01, 7.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.735765 1 Li s 131 -7.009617 7 Li s - 102 -4.621011 6 Li s 105 3.301156 6 Li pz - 69 -3.048528 5 Li s 53 2.224433 4 H s - 73 2.157349 5 Li s 127 1.957155 7 Li s - 132 -1.941958 7 Li px 101 -1.775959 6 Li pz + 14 27.547953 1 Li s 102 -12.959345 6 Li s + 131 -10.188573 7 Li s 105 4.062840 6 Li pz + 15 3.679958 1 Li px 53 3.670877 4 H s + 73 -3.655200 5 Li s 69 -3.159412 5 Li s + 17 2.982086 1 Li pz 10 -2.943348 1 Li s - Vector 53 Occ=0.000000D+00 E= 3.868397D-02 - MO Center= 7.6D-02, -3.8D-01, 7.9D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.890388D-02 + MO Center= 3.9D-02, -3.7D-01, 4.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.063901 6 Li s 14 -5.869457 1 Li s - 69 5.634407 5 Li s 127 5.656305 7 Li s - 98 -5.134094 6 Li s 53 -2.968533 4 H s - 33 -2.923275 2 H s 100 -2.736035 6 Li py - 128 2.505106 7 Li px 72 2.488877 5 Li pz + 102 -7.384358 6 Li s 14 7.030203 1 Li s + 69 -5.628033 5 Li s 127 -5.654060 7 Li s + 98 5.084955 6 Li s 53 3.152897 4 H s + 33 3.100072 2 H s 100 2.720966 6 Li py + 128 -2.507445 7 Li px 72 -2.486971 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.870847D-02 - MO Center= -8.1D-01, -1.3D+00, -8.0D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.903180D-02 + MO Center= -8.0D-01, -1.3D+00, -7.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.628120 1 Li s 10 -14.846492 1 Li s - 73 -9.110554 5 Li s 131 -9.126667 7 Li s - 98 5.790548 6 Li s 102 -5.428056 6 Li s - 127 4.383624 7 Li s 69 4.358626 5 Li s - 16 3.244223 1 Li py 33 -2.979787 2 H s + 14 24.385307 1 Li s 10 -14.943618 1 Li s + 73 -8.997403 5 Li s 131 -9.005964 7 Li s + 98 5.867127 6 Li s 102 -5.455810 6 Li s + 127 4.555316 7 Li s 69 4.529627 5 Li s + 16 3.201674 1 Li py 33 -3.143926 2 H s - Vector 55 Occ=0.000000D+00 E= 5.545080D-02 - MO Center= -3.8D-01, 5.9D-01, -3.7D-01, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.570513D-02 + MO Center= -3.8D-01, 5.6D-01, -3.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.024849 6 Li s 14 22.321384 1 Li s - 150 4.127706 8 H s 15 4.063360 1 Li px - 17 4.036794 1 Li pz 43 -4.029001 3 H s - 103 4.012986 6 Li px 105 3.961627 6 Li pz - 69 -2.153411 5 Li s 127 -2.133033 7 Li s + 102 -24.066603 6 Li s 14 22.071434 1 Li s + 150 4.134002 8 H s 15 4.061156 1 Li px + 17 4.035262 1 Li pz 43 -4.044627 3 H s + 103 4.021546 6 Li px 105 3.970472 6 Li pz + 69 -2.122424 5 Li s 127 -2.100745 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.312714D-02 - MO Center= -8.5D-01, -1.0D+00, -8.3D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.321885D-02 + MO Center= -8.6D-01, -1.1D+00, -8.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.361371 7 Li s 69 4.249476 5 Li s - 73 -4.118744 5 Li s 131 4.001719 7 Li s - 13 2.820569 1 Li pz 11 -2.778766 1 Li px - 17 -2.458785 1 Li pz 15 2.375677 1 Li px - 130 1.727872 7 Li pz 70 -1.649641 5 Li px + 127 -4.293135 7 Li s 69 4.212666 5 Li s + 73 -4.092694 5 Li s 131 3.983757 7 Li s + 13 2.823001 1 Li pz 11 -2.774240 1 Li px + 17 -2.472434 1 Li pz 15 2.398582 1 Li px + 130 1.695044 7 Li pz 70 -1.629943 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.403682D-02 - MO Center= -4.6D-01, 3.5D-02, -5.0D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 6.432560D-02 + MO Center= -4.6D-01, 3.2D-02, -5.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.697478 6 Li s 14 -16.886718 1 Li s - 43 4.220322 3 H s 69 -3.836547 5 Li s - 127 -3.550268 7 Li s 150 -3.382870 8 H s - 98 3.292158 6 Li s 103 -2.756224 6 Li px - 105 -2.723878 6 Li pz 104 2.056596 6 Li py + 102 18.876581 6 Li s 14 -16.902311 1 Li s + 43 4.270064 3 H s 69 -3.807670 5 Li s + 127 -3.553335 7 Li s 150 -3.423315 8 H s + 98 3.192984 6 Li s 103 -2.787832 6 Li px + 105 -2.754083 6 Li pz 104 2.092122 6 Li py - Vector 58 Occ=0.000000D+00 E= 6.863931D-02 - MO Center= 2.0D-01, -4.2D-01, 2.8D-01, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 6.902336D-02 + MO Center= 2.0D-01, -3.8D-01, 2.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.227544 5 Li s 131 -8.223442 7 Li s - 33 -4.647449 2 H s 53 4.288168 4 H s - 127 3.664537 7 Li s 69 -3.435767 5 Li s - 134 1.811101 7 Li pz 74 -1.741727 5 Li px - 76 1.717695 5 Li pz 132 -1.665671 7 Li px + 73 8.291426 5 Li s 131 -8.279599 7 Li s + 33 -4.624236 2 H s 53 4.299404 4 H s + 127 3.773203 7 Li s 69 -3.539674 5 Li s + 134 1.837823 7 Li pz 74 -1.768048 5 Li px + 76 1.729425 5 Li pz 132 -1.676444 7 Li px - Vector 59 Occ=0.000000D+00 E= 7.191706D-02 - MO Center= -3.7D-01, -7.3D-01, -3.8D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.299657D-02 + MO Center= -3.5D-01, -7.3D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.830998 1 Li s 102 -7.957199 6 Li s - 10 7.687703 1 Li s 53 -6.044863 4 H s - 33 -5.839191 2 H s 11 2.290333 1 Li px - 13 2.209200 1 Li pz 12 1.962574 1 Li py - 73 -1.527539 5 Li s 70 1.375685 5 Li px + 14 11.465813 1 Li s 102 -8.115069 6 Li s + 10 8.043107 1 Li s 53 -5.749071 4 H s + 33 -5.568389 2 H s 11 2.341021 1 Li px + 13 2.269706 1 Li pz 12 2.064370 1 Li py + 73 -1.714432 5 Li s 131 -1.551125 7 Li s - Vector 60 Occ=0.000000D+00 E= 8.551147D-02 - MO Center= 3.8D-01, -5.9D-01, 3.7D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.611850D-02 + MO Center= 3.7D-01, -5.8D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.642124 1 Li s 98 -8.751733 6 Li s - 53 6.005533 4 H s 33 5.942097 2 H s - 131 -4.065785 7 Li s 10 3.986503 1 Li s - 73 -3.996756 5 Li s 69 -3.027951 5 Li s - 127 -3.020061 7 Li s 99 2.615192 6 Li px + 14 10.190022 1 Li s 98 -8.967234 6 Li s + 53 6.376535 4 H s 33 6.300994 2 H s + 131 -4.032988 7 Li s 73 -3.954440 5 Li s + 10 3.514279 1 Li s 69 -2.880827 5 Li s + 127 -2.869510 7 Li s 99 2.643069 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.218844D-01 - MO Center= -1.7D-01, -4.3D-01, -1.7D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.219243D-01 + MO Center= -1.8D-01, -4.5D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.358983 1 Li s 98 -2.036656 6 Li s - 10 1.978089 1 Li s 131 -1.478324 7 Li s - 73 -1.435382 5 Li s 127 -0.981367 7 Li s - 69 -0.973518 5 Li s 94 0.931559 6 Li s - 43 0.836982 3 H s 99 0.837474 6 Li px + 14 2.391012 1 Li s 10 2.108364 1 Li s + 98 -2.042238 6 Li s 131 -1.424560 7 Li s + 73 -1.380421 5 Li s 127 -0.960835 7 Li s + 69 -0.951572 5 Li s 94 0.943494 6 Li s + 43 0.873516 3 H s 99 0.845532 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.257608D-01 - MO Center= -1.3D+00, -1.5D-01, 7.0D-01, r^2= 1.1D+01 + Vector 62 Occ=0.000000D+00 E= 1.259675D-01 + MO Center= -1.1D+00, 1.6D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.412877 1 Li s 14 1.979753 1 Li s - 98 -1.257253 6 Li s 127 -1.230387 7 Li s - 69 -1.186293 5 Li s 102 -1.125570 6 Li s - 12 1.038206 1 Li py 11 0.878632 1 Li px - 53 0.868717 4 H s 6 -0.862309 1 Li s + 10 1.365041 1 Li s 53 0.933450 4 H s + 142 0.845770 7 Li dxy 73 -0.821475 5 Li s + 14 0.813389 1 Li s 131 0.613805 7 Li s + 143 -0.544436 7 Li dxz 127 -0.516690 7 Li s + 102 -0.502766 6 Li s 87 -0.493035 5 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.259499D-01 - MO Center= 6.7D-01, 1.3D-01, -1.4D+00, r^2= 1.1D+01 + Vector 63 Occ=0.000000D+00 E= 1.262165D-01 + MO Center= 4.7D-01, -1.9D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.798657 1 Li s 14 1.018580 1 Li s - 33 0.866226 2 H s 87 0.842251 5 Li dyz - 131 -0.819026 7 Li s 69 -0.688049 5 Li s - 98 -0.663309 6 Li s 102 -0.586992 6 Li s - 127 -0.583438 7 Li s 12 0.555166 1 Li py + 10 3.490160 1 Li s 14 2.023703 1 Li s + 102 -1.273811 6 Li s 69 -1.243003 5 Li s + 127 -1.202015 7 Li s 98 -1.149078 6 Li s + 12 1.124922 1 Li py 6 -0.939038 1 Li s + 33 0.937103 2 H s 13 0.861176 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.355015D-01 - MO Center= 9.1D-02, -6.3D-01, 6.0D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.352598D-01 + MO Center= 8.3D-02, -6.2D-01, 5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.375972 2 H s 53 -3.366830 4 H s - 52 0.934489 4 H s 32 -0.906266 2 H s - 13 -0.809993 1 Li pz 11 0.779328 1 Li px - 116 0.674371 6 Li dyz 113 -0.661091 6 Li dxy - 146 -0.465369 7 Li dzz 83 0.460412 5 Li dxx + 33 3.438345 2 H s 53 -3.424618 4 H s + 52 0.955343 4 H s 32 -0.924537 2 H s + 13 -0.812553 1 Li pz 11 0.781842 1 Li px + 116 0.678211 6 Li dyz 113 -0.664891 6 Li dxy + 146 -0.477813 7 Li dzz 83 0.472882 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.647340D-01 - MO Center= -2.9D-01, -4.6D-01, 2.5D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.648696D-01 + MO Center= -2.7D-01, -4.5D-01, -1.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.525408 2 H s 53 -2.141575 4 H s - 73 -1.276015 5 Li s 131 0.876261 7 Li s - 145 0.778210 7 Li dyz 84 -0.667064 5 Li dxy - 87 -0.605394 5 Li dyz 144 -0.603326 7 Li dyy - 116 -0.577606 6 Li dyz 142 0.569394 7 Li dxy + 33 2.612330 2 H s 53 -2.279692 4 H s + 73 -1.260763 5 Li s 131 0.917432 7 Li s + 145 0.780723 7 Li dyz 84 -0.692155 5 Li dxy + 87 -0.600196 5 Li dyz 144 -0.590377 7 Li dyy + 116 -0.575629 6 Li dyz 123 -0.575851 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.655081D-01 - MO Center= 5.7D-02, -5.4D-01, -2.4D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.657784D-01 + MO Center= 3.0D-02, -5.3D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.496114 1 Li s 14 2.922343 1 Li s - 53 2.392134 4 H s 131 -2.325688 7 Li s - 73 -2.116359 5 Li s 69 -2.025231 5 Li s - 33 2.011492 2 H s 127 -1.976662 7 Li s - 102 1.701737 6 Li s 12 1.398106 1 Li py + 10 3.488934 1 Li s 14 3.079550 1 Li s + 53 2.488702 4 H s 131 -2.398069 7 Li s + 73 -2.219288 5 Li s 33 2.164588 2 H s + 69 -2.066860 5 Li s 127 -2.021948 7 Li s + 102 1.741546 6 Li s 12 1.401752 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.786391D-01 + Vector 67 Occ=0.000000D+00 E= 1.793643D-01 MO Center= -4.3D-01, 1.5D-01, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.935834 5 Li s 131 -1.918022 7 Li s - 33 -1.007470 2 H s 53 1.008526 4 H s - 145 0.802741 7 Li dyz 85 -0.792947 5 Li dxz - 84 -0.786476 5 Li dxy 143 0.783692 7 Li dxz - 86 -0.583717 5 Li dyy 144 0.583717 7 Li dyy + 73 1.968166 5 Li s 131 -1.949589 7 Li s + 33 -1.033576 2 H s 53 1.033784 4 H s + 145 0.814325 7 Li dyz 84 -0.796998 5 Li dxy + 85 -0.767834 5 Li dxz 143 0.757745 7 Li dxz + 86 -0.590355 5 Li dyy 144 0.590270 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.959724D-01 - MO Center= -9.5D-02, -6.7D-01, -1.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.961484D-01 + MO Center= -8.3D-02, -6.8D-01, -9.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.505665 2 H s 53 -3.450448 4 H s - 73 -1.321774 5 Li s 131 1.302392 7 Li s - 101 -0.840347 6 Li pz 99 0.826171 6 Li px - 85 0.803345 5 Li dxz 143 -0.799230 7 Li dxz - 9 -0.735198 1 Li pz 84 -0.733434 5 Li dxy + 33 3.759901 2 H s 53 -3.697025 4 H s + 73 -1.492475 5 Li s 131 1.469868 7 Li s + 101 -0.855727 6 Li pz 99 0.840842 6 Li px + 85 0.823114 5 Li dxz 143 -0.817369 7 Li dxz + 9 -0.739258 1 Li pz 84 -0.713113 5 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.057685D-01 - MO Center= -5.3D-02, -5.3D-01, -5.1D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.059226D-01 + MO Center= -3.9D-02, -5.7D-01, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.768013 1 Li s 102 -1.278398 6 Li s - 10 1.214746 1 Li s 33 -1.140155 2 H s - 53 -1.142149 4 H s 94 1.092161 6 Li s - 95 -0.802646 6 Li px 97 -0.791244 6 Li pz - 32 -0.706412 2 H s 142 -0.708237 7 Li dxy + 14 1.493975 1 Li s 53 -1.368108 4 H s + 33 -1.358519 2 H s 102 -1.262326 6 Li s + 94 1.178636 6 Li s 10 0.972611 1 Li s + 95 -0.839496 6 Li px 97 -0.828689 6 Li pz + 26 -0.748872 1 Li dxz 127 0.744419 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.107685D-01 - MO Center= 1.5D-01, -1.0D+00, 1.5D-01, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.112053D-01 + MO Center= 1.7D-01, -9.8D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.498559 1 Li s 53 2.916935 4 H s - 33 2.879358 2 H s 14 2.682024 1 Li s - 98 -2.691312 6 Li s 127 -2.186689 7 Li s - 69 -2.171456 5 Li s 131 -1.738150 7 Li s - 73 -1.698490 5 Li s 114 1.236950 6 Li dxz + 10 3.461924 1 Li s 53 3.084895 4 H s + 33 3.038041 2 H s 98 -3.005310 6 Li s + 14 2.813059 1 Li s 127 -2.150570 7 Li s + 69 -2.134765 5 Li s 131 -1.856079 7 Li s + 73 -1.808917 5 Li s 114 1.209508 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.226421D-01 - MO Center= -2.9D-01, -9.0D-01, -3.0D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.227859D-01 + MO Center= -3.3D-01, -8.8D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.870899 6 Li s 98 -3.394559 6 Li s - 14 -2.608817 1 Li s 69 2.527367 5 Li s - 127 2.444462 7 Li s 10 -2.385051 1 Li s - 72 1.009313 5 Li pz 128 0.995908 7 Li px - 95 0.930521 6 Li px 6 0.921381 1 Li s + 102 3.809235 6 Li s 98 -3.240991 6 Li s + 14 -2.794552 1 Li s 69 2.621386 5 Li s + 127 2.529235 7 Li s 10 -2.468242 1 Li s + 72 1.040431 5 Li pz 128 1.024667 7 Li px + 6 0.944662 1 Li s 12 -0.947318 1 Li py - Vector 72 Occ=0.000000D+00 E= 2.278740D-01 - MO Center= -9.0D-01, -1.4D+00, -9.0D-01, r^2= 9.5D+00 + Vector 72 Occ=0.000000D+00 E= 2.280633D-01 + MO Center= -8.9D-01, -1.4D+00, -8.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.011256 4 H s 33 1.882004 2 H s - 131 1.625324 7 Li s 73 -1.549874 5 Li s - 52 -1.502530 4 H s 32 1.430338 2 H s - 29 -1.285059 1 Li dzz 24 1.276274 1 Li dxx - 127 -1.029478 7 Li s 69 0.890993 5 Li s + 53 -2.145387 4 H s 33 2.019458 2 H s + 131 1.711972 7 Li s 73 -1.640458 5 Li s + 52 -1.566602 4 H s 32 1.492606 2 H s + 29 -1.297376 1 Li dzz 24 1.287243 1 Li dxx + 127 -1.111990 7 Li s 69 0.967393 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.398472D-01 - MO Center= 1.9D-01, -9.6D-01, 1.9D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.403578D-01 + MO Center= 2.0D-01, -9.7D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.648981 1 Li s 98 -5.283263 6 Li s - 33 4.551748 2 H s 53 4.524577 4 H s - 10 -3.162486 1 Li s 73 -2.472393 5 Li s - 131 -2.379831 7 Li s 32 2.105816 2 H s - 52 2.027470 4 H s 114 1.400748 6 Li dxz + 14 5.759414 1 Li s 98 -5.421769 6 Li s + 33 4.678552 2 H s 53 4.648443 4 H s + 10 -3.187255 1 Li s 73 -2.537708 5 Li s + 131 -2.439662 7 Li s 32 2.147630 2 H s + 52 2.065516 4 H s 94 -1.404970 6 Li s - Vector 74 Occ=0.000000D+00 E= 2.599488D-01 - MO Center= 3.5D-01, -6.2D-01, 2.6D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.592741D-01 + MO Center= 3.4D-01, -6.0D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.995607 5 Li s 127 -2.942556 7 Li s - 131 2.619158 7 Li s 73 -2.468269 5 Li s - 53 -2.199992 4 H s 33 1.910632 2 H s - 52 -1.452422 4 H s 87 -1.409473 5 Li dyz - 142 1.339684 7 Li dxy 32 1.282035 2 H s + 69 3.023514 5 Li s 127 -2.970449 7 Li s + 131 2.675623 7 Li s 73 -2.504126 5 Li s + 53 -2.323164 4 H s 33 1.995606 2 H s + 52 -1.481065 4 H s 87 -1.418997 5 Li dyz + 142 1.344751 7 Li dxy 32 1.292309 2 H s - Vector 75 Occ=0.000000D+00 E= 2.669990D-01 - MO Center= -6.8D-01, -9.5D-01, -6.6D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.667170D-01 + MO Center= -6.5D-01, -9.6D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.589152 1 Li s 10 -2.517784 1 Li s - 73 -2.445964 5 Li s 131 -2.339601 7 Li s - 98 1.459030 6 Li s 33 1.440838 2 H s - 53 1.392809 4 H s 32 1.343843 2 H s - 52 1.298257 4 H s 27 1.160905 1 Li dyy + 14 5.417177 1 Li s 10 -2.685581 1 Li s + 73 -2.489587 5 Li s 131 -2.366123 7 Li s + 33 1.737256 2 H s 53 1.680848 4 H s + 32 1.508856 2 H s 52 1.453058 4 H s + 98 1.348957 6 Li s 27 1.173405 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.756203D-01 - MO Center= -8.3D-02, -6.6D-01, -1.1D-02, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.757845D-01 + MO Center= -1.2D-01, -6.7D-01, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.828741 1 Li s 102 -4.462046 6 Li s - 10 4.031917 1 Li s 32 -2.957013 2 H s - 33 -2.845988 2 H s 52 -2.796923 4 H s - 53 -2.740221 4 H s 94 2.249096 6 Li s - 123 1.889428 7 Li s 65 1.772124 5 Li s + 14 5.148367 1 Li s 102 -4.681433 6 Li s + 10 4.069320 1 Li s 32 -2.979713 2 H s + 33 -2.933675 2 H s 52 -2.812389 4 H s + 53 -2.818284 4 H s 94 2.389652 6 Li s + 123 1.919153 7 Li s 65 1.796689 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.067664D-01 - MO Center= -3.5D-03, -4.1D-01, 2.3D-02, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.063027D-01 + MO Center= 1.5D-03, -4.4D-01, 2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.314161 7 Li s 73 -5.248321 5 Li s - 52 -5.117959 4 H s 32 5.065652 2 H s - 53 -3.401874 4 H s 33 3.281152 2 H s - 97 -2.719997 6 Li pz 123 -2.632551 7 Li s - 65 2.574769 5 Li s 95 2.582793 6 Li px + 131 5.314481 7 Li s 52 -5.234468 4 H s + 73 -5.240859 5 Li s 32 5.163971 2 H s + 53 -3.707032 4 H s 33 3.568387 2 H s + 97 -2.834943 6 Li pz 95 2.673155 6 Li px + 123 -2.644814 7 Li s 65 2.599149 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.130238D-01 - MO Center= -2.3D-01, -2.5D-01, -2.2D-01, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.130430D-01 + MO Center= -1.9D-01, -2.9D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.210761 1 Li s 98 -3.480388 6 Li s - 14 -3.366052 1 Li s 102 3.110617 6 Li s - 94 -3.038947 6 Li s 69 -2.570225 5 Li s - 127 -2.572722 7 Li s 52 2.154478 4 H s - 65 -2.062758 5 Li s 32 2.046399 2 H s + 10 6.301577 1 Li s 14 -3.862815 1 Li s + 102 3.733012 6 Li s 98 -3.661112 6 Li s + 94 -3.288283 6 Li s 127 -2.581304 7 Li s + 69 -2.562080 5 Li s 97 2.230054 6 Li pz + 52 2.204014 4 H s 95 2.200207 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.220428D-01 - MO Center= 1.4D-01, 3.8D-01, 9.5D-02, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.224096D-01 + MO Center= 1.1D-01, 4.4D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.623387 6 Li s 14 -6.881521 1 Li s - 94 -3.015597 6 Li s 95 2.396652 6 Li px - 97 2.314952 6 Li pz 98 -2.283624 6 Li s - 7 1.947385 1 Li px 9 1.923678 1 Li pz - 6 1.547019 1 Li s 73 -1.479117 5 Li s + 102 9.693076 6 Li s 14 -6.879841 1 Li s + 94 -2.884520 6 Li s 95 2.328822 6 Li px + 97 2.239279 6 Li pz 98 -2.226925 6 Li s + 7 1.907373 1 Li px 9 1.882854 1 Li pz + 73 -1.541677 5 Li s 6 1.505428 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.350980D-01 - MO Center= 1.1D-01, -4.7D-01, -1.5D-01, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.350329D-01 + MO Center= -5.3D-01, -2.8D-01, -7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.336759 6 Li s 14 8.824542 1 Li s - 98 2.603654 6 Li s 26 -2.391183 1 Li dxz - 94 2.367807 6 Li s 7 -2.120521 1 Li px - 95 -1.976099 6 Li px 114 1.720214 6 Li dxz - 97 -1.680357 6 Li pz 15 1.539800 1 Li px + 73 3.723135 5 Li s 131 -3.706363 7 Li s + 127 2.226054 7 Li s 69 -2.059562 5 Li s + 102 1.791924 6 Li s 14 -1.774948 1 Li s + 28 -1.582033 1 Li dyz 7 1.495849 1 Li px + 25 1.499696 1 Li dxy 123 1.487043 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.354325D-01 - MO Center= -7.5D-01, -3.3D-01, -4.9D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.355553D-01 + MO Center= -1.1D-01, -5.2D-01, 7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.640049 5 Li s 131 -3.521862 7 Li s - 102 -2.296459 6 Li s 69 -2.270930 5 Li s - 14 2.128890 1 Li s 127 1.956523 7 Li s - 25 1.589252 1 Li dxy 9 -1.551618 1 Li pz - 65 -1.473351 5 Li s 28 -1.441551 1 Li dyz + 102 -9.886135 6 Li s 14 9.589313 1 Li s + 98 2.634525 6 Li s 26 -2.501125 1 Li dxz + 94 2.356427 6 Li s 9 -2.086679 1 Li pz + 97 -1.947129 6 Li pz 95 -1.803397 6 Li px + 114 1.769044 6 Li dxz 7 -1.723102 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.428446D-01 - MO Center= -4.8D-01, 4.2D-01, -4.8D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.434083D-01 + MO Center= -4.7D-01, 4.5D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.671091 1 Li s 102 -9.684459 6 Li s - 98 2.460721 6 Li s 65 -2.290207 5 Li s - 123 -2.256951 7 Li s 6 -1.771687 1 Li s - 69 -1.763362 5 Li s 127 -1.736296 7 Li s - 15 1.537607 1 Li px 17 1.531373 1 Li pz + 14 11.211611 1 Li s 102 -9.126033 6 Li s + 98 2.310666 6 Li s 65 -2.251215 5 Li s + 123 -2.218636 7 Li s 69 -1.722260 5 Li s + 6 -1.711310 1 Li s 127 -1.698105 7 Li s + 15 1.454366 1 Li px 17 1.448157 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.525305D-01 - MO Center= -7.8D-02, 1.5D-01, -8.7D-02, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.521446D-01 + MO Center= -9.7D-02, 1.4D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.537074 7 Li s 73 3.515673 5 Li s - 32 2.234481 2 H s 52 -2.215752 4 H s - 53 -2.073188 4 H s 33 2.058113 2 H s - 95 1.503069 6 Li px 97 -1.503627 6 Li pz - 86 1.116848 5 Li dyy 144 -1.110888 7 Li dyy + 131 -3.507725 7 Li s 73 3.488412 5 Li s + 53 -2.207322 4 H s 33 2.192144 2 H s + 32 2.161724 2 H s 52 -2.138626 4 H s + 95 1.500538 6 Li px 97 -1.499337 6 Li pz + 86 1.103015 5 Li dyy 144 -1.098547 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.596452D-01 - MO Center= -5.2D-01, 4.9D-02, -5.1D-01, r^2= 1.8D+01 + Vector 84 Occ=0.000000D+00 E= 3.596822D-01 + MO Center= -5.3D-01, 3.5D-02, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.556770 5 Li s 131 -6.574224 7 Li s - 65 -2.075906 5 Li s 123 2.058695 7 Li s - 69 -1.681092 5 Li s 127 1.638224 7 Li s - 17 1.589582 1 Li pz 15 -1.549921 1 Li px - 75 -1.206494 5 Li py 133 1.200032 7 Li py + 73 6.477163 5 Li s 131 -6.498350 7 Li s + 65 -2.059970 5 Li s 123 2.040222 7 Li s + 69 -1.681023 5 Li s 127 1.634883 7 Li s + 17 1.580861 1 Li pz 15 -1.540291 1 Li px + 75 -1.199741 5 Li py 133 1.193739 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.722470D-01 - MO Center= 4.5D-02, 4.5D-01, 5.5D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.717854D-01 + MO Center= 2.5D-02, 6.6D-01, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.325398 1 Li s 102 -4.279945 6 Li s - 10 -2.148771 1 Li s 69 2.064474 5 Li s - 127 2.070370 7 Li s 94 -1.701268 6 Li s - 65 1.571341 5 Li s 123 1.575844 7 Li s - 43 -1.385000 3 H s 32 1.230210 2 H s + 102 -4.299902 6 Li s 14 4.008971 1 Li s + 10 -2.401348 1 Li s 69 2.210590 5 Li s + 127 2.217447 7 Li s 65 1.614045 5 Li s + 123 1.617958 7 Li s 94 -1.573527 6 Li s + 43 -1.529506 3 H s 32 1.193402 2 H s - Vector 86 Occ=0.000000D+00 E= 3.759463D-01 - MO Center= -2.0D-01, -1.3D+00, -2.3D-01, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.763743D-01 + MO Center= -2.5D-01, -1.2D+00, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.161952 1 Li s 14 -4.161810 1 Li s - 6 3.640497 1 Li s 131 2.064572 7 Li s - 73 2.045249 5 Li s 27 -1.945417 1 Li dyy - 127 -1.930240 7 Li s 69 -1.917912 5 Li s - 29 -1.544670 1 Li dzz 24 -1.531262 1 Li dxx + 10 4.966950 1 Li s 6 3.496789 1 Li s + 14 -3.263299 1 Li s 27 -1.909673 1 Li dyy + 127 -1.877569 7 Li s 69 -1.866716 5 Li s + 131 1.744467 7 Li s 73 1.730844 5 Li s + 29 -1.536225 1 Li dzz 24 -1.523964 1 Li dxx - Vector 87 Occ=0.000000D+00 E= 3.798083D-01 - MO Center= 8.6D-02, 1.1D-01, 7.2D-02, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.797031D-01 + MO Center= 2.1D-01, 9.9D-02, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.266466 1 Li s 131 -2.773903 7 Li s - 73 -2.743402 5 Li s 102 1.251057 6 Li s - 26 -1.181452 1 Li dxz 112 0.892352 6 Li dxx - 43 0.883725 3 H s 117 0.887949 6 Li dzz - 149 -0.810765 8 H s 114 0.767406 6 Li dxz + 14 6.718242 1 Li s 131 -3.662054 7 Li s + 73 -3.618037 5 Li s 26 -1.218358 1 Li dxz + 112 1.179069 6 Li dxx 117 1.173911 6 Li dzz + 10 -1.140786 1 Li s 6 -1.094821 1 Li s + 94 -0.915330 6 Li s 43 0.830382 3 H s - Vector 88 Occ=0.000000D+00 E= 3.826123D-01 - MO Center= 2.3D-01, -6.1D-01, 3.0D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.841656D-01 + MO Center= -7.6D-01, -7.1D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.942061 5 Li s 131 -1.645442 7 Li s - 33 -1.460550 2 H s 53 1.465959 4 H s - 126 -0.877936 7 Li pz 66 0.865676 5 Li px - 117 -0.687693 6 Li dzz 112 0.658748 6 Li dxx - 7 0.579749 1 Li px 9 -0.544814 1 Li pz + 14 10.705474 1 Li s 73 -5.719214 5 Li s + 131 -3.721065 7 Li s 94 -1.993913 6 Li s + 10 -1.882926 1 Li s 16 1.628721 1 Li py + 98 -1.410723 6 Li s 117 1.338332 6 Li dzz + 6 -1.269984 1 Li s 53 -1.209307 4 H s - Vector 89 Occ=0.000000D+00 E= 3.841545D-01 - MO Center= -6.0D-01, -4.8D-01, -6.4D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 3.842578D-01 + MO Center= 3.1D-01, -6.4D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.293932 1 Li s 131 -6.069304 7 Li s - 73 -5.972178 5 Li s 94 -2.420122 6 Li s - 10 -2.213997 1 Li s 16 1.995923 1 Li py - 98 -1.700077 6 Li s 6 -1.569447 1 Li s - 115 1.425854 6 Li dyy 112 1.252659 6 Li dxx + 14 6.848007 1 Li s 131 -4.589555 7 Li s + 33 -1.581545 2 H s 73 -1.483394 5 Li s + 94 -1.321344 6 Li s 112 1.234830 6 Li dxx + 10 -1.179257 1 Li s 53 1.132593 4 H s + 16 1.045224 1 Li py 9 -1.035643 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.114338D-01 - MO Center= 1.5D-01, -6.1D-01, 8.8D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.108620D-01 + MO Center= 1.5D-01, -6.1D-01, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.845923 2 H s 52 -2.837413 4 H s - 97 -2.434487 6 Li pz 95 2.418675 6 Li px - 112 -1.075600 6 Li dxx 117 1.064962 6 Li dzz - 73 0.981574 5 Li s 131 -0.969946 7 Li s - 66 -0.895124 5 Li px 126 0.857737 7 Li pz + 32 2.716548 2 H s 52 -2.709719 4 H s + 97 -2.383230 6 Li pz 95 2.367990 6 Li px + 112 -1.027700 6 Li dxx 117 1.017715 6 Li dzz + 73 0.946409 5 Li s 131 -0.933806 7 Li s + 66 -0.898820 5 Li px 126 0.859293 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.193181D-01 - MO Center= 7.8D-01, -1.6D+00, 7.7D-01, r^2= 8.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.197568D-01 + MO Center= 7.7D-01, -1.6D+00, 7.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.183776 6 Li pz 52 2.142734 4 H s - 95 2.134747 6 Li px 32 2.105999 2 H s - 117 -1.757837 6 Li dzz 112 -1.742554 6 Li dxx - 102 -1.649626 6 Li s 96 1.422548 6 Li py - 114 -1.410412 6 Li dxz 53 1.247288 4 H s + 97 2.245724 6 Li pz 95 2.192525 6 Li px + 52 1.925608 4 H s 32 1.883409 2 H s + 102 -1.759847 6 Li s 117 -1.740699 6 Li dzz + 112 -1.725020 6 Li dxx 114 -1.522509 6 Li dxz + 53 1.439027 4 H s 96 1.423397 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.214604D-01 - MO Center= -4.4D-01, -3.9D-01, -4.2D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.214026D-01 + MO Center= -4.5D-01, -4.1D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -2.328738 2 H s 52 -2.217878 4 H s - 14 2.198216 1 Li s 67 -1.802069 5 Li py - 125 -1.796168 7 Li py 102 -1.624580 6 Li s - 86 1.494945 5 Li dyy 144 1.497107 7 Li dyy - 146 1.487634 7 Li dzz 83 1.475828 5 Li dxx + 32 2.439572 2 H s 52 2.324253 4 H s + 14 -2.089170 1 Li s 67 1.875407 5 Li py + 125 1.872104 7 Li py 102 1.593607 6 Li s + 86 -1.522291 5 Li dyy 112 -1.529845 6 Li dxx + 144 -1.526900 7 Li dyy 117 -1.517815 6 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.266483D-01 - MO Center= -6.9D-01, -1.2D+00, -6.7D-01, r^2= 9.2D+00 + Vector 93 Occ=0.000000D+00 E= 4.271475D-01 + MO Center= -6.6D-01, -1.2D+00, -6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.752640 1 Li s 26 2.404537 1 Li dxz - 7 2.123134 1 Li px 9 2.046603 1 Li pz - 131 -1.976416 7 Li s 8 -1.958926 1 Li py - 73 -1.965443 5 Li s 114 -1.795868 6 Li dxz - 95 1.579179 6 Li px 97 1.583802 6 Li pz + 14 4.766118 1 Li s 26 2.357295 1 Li dxz + 7 2.073284 1 Li px 9 1.991214 1 Li pz + 131 -1.987756 7 Li s 73 -1.973636 5 Li s + 8 -1.951841 1 Li py 114 -1.706509 6 Li dxz + 95 1.444626 6 Li px 97 1.446021 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.582973D-01 - MO Center= -4.1D-01, 4.8D-02, -3.8D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.589034D-01 + MO Center= -4.0D-01, 5.0D-02, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.035042 1 Li pz 7 2.972280 1 Li px - 67 2.287415 5 Li py 125 -2.287105 7 Li py - 28 -2.100703 1 Li dyz 146 2.095854 7 Li dzz - 25 2.067533 1 Li dxy 83 -2.060718 5 Li dxx - 126 -2.052758 7 Li pz 66 2.003761 5 Li px + 9 -2.969742 1 Li pz 7 2.906027 1 Li px + 67 2.343839 5 Li py 125 -2.341279 7 Li py + 28 -2.098814 1 Li dyz 146 2.087646 7 Li dzz + 25 2.064865 1 Li dxy 83 -2.053428 5 Li dxx + 126 -2.039453 7 Li pz 66 1.989920 5 Li px - Vector 95 Occ=0.000000D+00 E= 4.658447D-01 - MO Center= -8.8D-02, -1.2D+00, -8.4D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.668154D-01 + MO Center= -1.4D-01, -1.2D+00, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.176275 2 H s 52 -4.192108 4 H s - 33 -1.974551 2 H s 9 -1.923039 1 Li pz - 53 1.910821 4 H s 7 1.846009 1 Li px - 131 -1.585051 7 Li s 73 1.556065 5 Li s - 31 -0.913887 2 H s 51 0.909925 4 H s + 32 4.275676 2 H s 52 -4.284753 4 H s + 9 -2.116241 1 Li pz 7 2.029673 1 Li px + 33 -1.809501 2 H s 53 1.728195 4 H s + 131 -1.542087 7 Li s 73 1.516928 5 Li s + 31 -0.890240 2 H s 51 0.883652 4 H s - Vector 96 Occ=0.000000D+00 E= 4.832081D-01 - MO Center= -2.1D-01, 3.4D-01, -2.3D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.844123D-01 + MO Center= -2.2D-01, 3.6D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.612091 4 H s 24 2.587477 1 Li dxx - 29 2.570986 1 Li dzz 32 -2.533743 2 H s - 7 2.381613 1 Li px 9 2.354383 1 Li pz - 42 2.170405 3 H s 6 -2.108089 1 Li s - 149 -1.957750 8 H s 53 1.944370 4 H s + 52 2.649833 4 H s 24 -2.595851 1 Li dxx + 29 -2.576814 1 Li dzz 32 2.561094 2 H s + 7 -2.399987 1 Li px 9 -2.366782 1 Li pz + 42 -2.196762 3 H s 6 2.093582 1 Li s + 149 1.971033 8 H s 43 1.900378 3 H s - Vector 97 Occ=0.000000D+00 E= 5.095505D-01 - MO Center= 2.0D-01, -4.3D-04, 1.9D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.108886D-01 + MO Center= 2.1D-01, -4.7D-02, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.563024 6 Li s 14 -3.374450 1 Li s - 32 -3.377356 2 H s 52 -3.338345 4 H s - 33 3.059917 2 H s 53 3.069493 4 H s - 98 -2.411098 6 Li s 127 -2.027198 7 Li s - 42 -2.004551 3 H s 69 -1.983263 5 Li s + 102 4.492729 6 Li s 32 -3.539486 2 H s + 52 -3.502002 4 H s 14 -3.306090 1 Li s + 33 2.973399 2 H s 53 2.986027 4 H s + 98 -2.426621 6 Li s 42 -1.967400 3 H s + 127 -1.967487 7 Li s 69 -1.922867 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.261127D-01 + MO Center= -1.4D-01, -1.5D-01, -1.3D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.201520 2 H s 52 -2.188192 4 H s + 33 -2.122345 2 H s 53 2.062549 4 H s + 9 1.616157 1 Li pz 7 -1.578484 1 Li px + 25 -1.146008 1 Li dxy 28 1.148540 1 Li dyz + 66 -0.948010 5 Li px 126 0.931874 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.370329D-01 + MO Center= 2.2D-01, 6.4D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.574336 6 Li s 14 -8.461697 1 Li s + 95 3.042909 6 Li px 97 2.937267 6 Li pz + 43 2.776584 3 H s 112 -2.651560 6 Li dxx + 150 -2.613584 8 H s 117 -2.593173 6 Li dzz + 149 2.551418 8 H s 42 -2.386686 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.638223D-01 + MO Center= -1.3D-01, 4.1D-01, 3.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.420899 2 H s 52 -2.339624 4 H s + 73 2.141732 5 Li s 123 -2.104957 7 Li s + 131 -1.992834 7 Li s 65 1.932563 5 Li s + 33 -1.454190 2 H s 97 -1.387845 6 Li pz + 95 1.299492 6 Li px 141 1.036122 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.658408D-01 + MO Center= -7.2D-03, 2.6D-01, -2.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.214767 6 Li s 14 -3.727810 1 Li s + 53 -3.447028 4 H s 33 -3.220059 2 H s + 6 -2.814906 1 Li s 42 -1.744217 3 H s + 102 1.697463 6 Li s 43 1.646448 3 H s + 65 -1.614196 5 Li s 10 -1.539421 1 Li s + + Vector 102 Occ=0.000000D+00 E= 6.642915D-01 + MO Center= -1.5D-01, 7.1D-02, -1.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.281194 1 Li s 6 2.976433 1 Li s + 94 2.620609 6 Li s 131 -2.376315 7 Li s + 73 -2.343904 5 Li s 8 -2.292337 1 Li py + 27 -2.299568 1 Li dyy 29 -2.236451 1 Li dzz + 24 -2.209166 1 Li dxx 53 1.619370 4 H s + + Vector 103 Occ=0.000000D+00 E= 7.472805D-01 + MO Center= 1.4D-02, -1.0D+00, 3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.858343 2 H s 52 -3.871499 4 H s + 24 0.861461 1 Li dxx 29 -0.847565 1 Li dzz + 7 0.811429 1 Li px 9 -0.812700 1 Li pz + 97 -0.778490 6 Li pz 95 0.739671 6 Li px + 124 -0.685300 7 Li px 68 0.663382 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.601219D-01 + MO Center= 4.2D-01, -4.2D-01, -9.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.778614 6 Li s 14 2.475005 1 Li s + 10 2.102560 1 Li s 52 -2.108478 4 H s + 32 -1.851265 2 H s 98 -1.565411 6 Li s + 65 1.540409 5 Li s 102 -1.498627 6 Li s + 123 1.130912 7 Li s 7 -1.103180 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.655306D-01 + MO Center= -2.4D-01, -8.8D-01, 2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.782247 1 Li pz 123 -1.545759 7 Li s + 7 -1.444269 1 Li px 32 1.335545 2 H s + 65 1.195235 5 Li s 33 -1.170194 2 H s + 53 1.127146 4 H s 29 1.052169 1 Li dzz + 126 0.893922 7 Li pz 28 0.868824 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.088336D-01 + MO Center= 2.8D-01, 2.7D-01, 2.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.729968 6 Li dxx 117 -0.699607 6 Li dzz + 95 -0.611138 6 Li px 37 -0.582403 2 H px + 59 0.577398 4 H pz 97 0.578869 6 Li pz + 52 0.571128 4 H s 123 -0.573318 7 Li s + 127 -0.566876 7 Li s 69 0.558302 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.095537D-01 + MO Center= 1.3D-01, 3.5D-01, 6.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.051091 1 Li s 94 1.831229 6 Li s + 102 -1.791879 6 Li s 7 -1.517742 1 Li px + 9 -1.419650 1 Li pz 32 1.219979 2 H s + 52 1.118473 4 H s 26 -0.847658 1 Li dxz + 24 -0.823574 1 Li dxx 123 -0.772850 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.180816D-01 + MO Center= 1.7D-01, 1.6D+00, 1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.573230 4 H s 32 1.529772 2 H s + 98 1.137109 6 Li s 65 -1.101575 5 Li s + 123 -1.105201 7 Li s 10 -0.845909 1 Li s + 33 -0.760869 2 H s 73 0.760402 5 Li s + 14 -0.750749 1 Li s 42 0.747707 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.266352D-01 + MO Center= 1.4D-01, 1.2D+00, 2.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.073734 2 H s 123 -1.071618 7 Li s + 65 0.892368 5 Li s 52 -0.866114 4 H s + 47 0.686112 3 H px 69 0.672655 5 Li s + 142 0.668124 7 Li dxy 49 -0.655657 3 H pz + 154 -0.644658 8 H px 131 0.617308 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.540472D-01 + MO Center= 1.4D-01, 1.5D+00, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.578305 2 H s 52 1.586177 4 H s + 102 1.171759 6 Li s 95 1.026653 6 Li px + 97 1.024104 6 Li pz 48 0.984963 3 H py + 94 -0.962343 6 Li s 155 -0.961523 8 H py + 123 -0.826834 7 Li s 65 -0.776872 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.087990D-01 + MO Center= 1.6D-01, -6.0D-01, 1.5D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.262686 6 Li s 53 1.428433 4 H s + 33 1.395883 2 H s 52 -1.373354 4 H s + 32 -1.270677 2 H s 115 -1.111570 6 Li dyy + 69 -1.046942 5 Li s 127 -1.028343 7 Li s + 123 -1.010856 7 Li s 65 -0.957236 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.084156D+00 + MO Center= -2.6D-01, 3.2D-01, -5.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.753930 5 Li dxy 81 0.691877 5 Li dyz + 139 -0.690351 7 Li dyz 136 -0.658804 7 Li dxy + 77 -0.569428 5 Li dxx 140 0.526467 7 Li dzz + 84 -0.371545 5 Li dxy 87 -0.371373 5 Li dyz + 142 0.356081 7 Li dxy 145 0.338662 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.094460D+00 + MO Center= -5.0D-01, 3.4D-01, -2.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.238218 1 Li s 139 -0.951164 7 Li dyz + 78 -0.912931 5 Li dxy 136 -0.627142 7 Li dxy + 10 0.621332 1 Li s 81 -0.564231 5 Li dyz + 131 -0.522639 7 Li s 73 -0.506231 5 Li s + 145 0.494610 7 Li dyz 148 0.477001 8 H s + + Vector 114 Occ=0.000000D+00 E= 1.102838D+00 + MO Center= 5.5D-01, 3.2D-01, -1.3D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.216179 4 H s 79 -1.079342 5 Li dxz + 65 -1.000733 5 Li s 33 -0.848114 2 H s + 52 0.809696 4 H s 78 -0.745085 5 Li dxy + 80 0.713737 5 Li dyy 97 0.687324 6 Li pz + 123 0.661535 7 Li s 32 -0.595714 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.104196D+00 + MO Center= -1.3D+00, 2.6D-01, 6.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.294746 6 Li s 137 1.093588 7 Li dxz + 33 -0.947693 2 H s 102 -0.871113 6 Li s + 123 0.851535 7 Li s 138 -0.739541 7 Li dyy + 79 0.603449 5 Li dxz 95 -0.606201 6 Li px + 143 -0.597835 7 Li dxz 32 -0.589652 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.131020D+00 + MO Center= -5.1D-01, -5.2D-02, -3.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.775851 7 Li s 65 1.704379 5 Li s + 32 1.123519 2 H s 52 -1.124883 4 H s + 131 1.002175 7 Li s 145 -0.988168 7 Li dyz + 73 -0.978531 5 Li s 84 0.938272 5 Li dxy + 139 0.918892 7 Li dyz 9 0.876346 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.135069D+00 + MO Center= -4.0D-01, 1.6D-01, -4.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.058748 5 Li s 123 -1.017292 7 Li s + 79 0.871894 5 Li dxz 137 -0.872857 7 Li dxz + 86 -0.772203 5 Li dyy 144 0.758405 7 Li dyy + 82 -0.747481 5 Li dzz 135 0.727998 7 Li dxx + 69 0.694966 5 Li s 127 -0.665230 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136680D+00 + MO Center= -4.6D-01, -5.7D-01, -5.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.512648 1 Li s 6 3.109231 1 Li s + 98 -1.456259 6 Li s 69 -1.354880 5 Li s + 65 -1.329677 5 Li s 94 -1.320165 6 Li s + 127 -1.304742 7 Li s 123 -1.228089 7 Li s + 27 -1.114566 1 Li dyy 78 0.794496 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.144396D+00 + MO Center= 4.5D-01, -7.0D-01, 2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.235771 6 Li s 53 -2.313091 4 H s + 33 -2.138632 2 H s 98 1.830356 6 Li s + 102 -1.745956 6 Li s 10 1.320571 1 Li s + 115 -1.293828 6 Li dyy 131 1.229758 7 Li s + 73 1.126562 5 Li s 65 1.091746 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.151976D+00 + MO Center= 3.3D-01, -4.4D-01, -1.3D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.742003 2 H s 123 -1.455707 7 Li s + 65 1.418628 5 Li s 73 -1.218801 5 Li s + 53 -1.134784 4 H s 32 1.127775 2 H s + 136 -0.866046 7 Li dxy 69 0.860198 5 Li s + 131 0.835298 7 Li s 127 -0.803566 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153816D+00 + MO Center= -5.3D-01, -1.7D-01, -5.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.941625 6 Li s 115 -1.206139 6 Li dyy + 117 -1.148373 6 Li dzz 53 1.129979 4 H s + 14 1.001162 1 Li s 112 -0.914602 6 Li dxx + 135 -0.860791 7 Li dxx 98 -0.818442 6 Li s + 6 -0.807742 1 Li s 52 0.808706 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.172199D+00 + MO Center= 2.9D-01, -1.3D+00, 2.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.194961 6 Li s 98 1.186506 6 Li s + 110 1.083402 6 Li dyz 107 1.062590 6 Li dxy + 116 -0.836219 6 Li dyz 113 -0.828954 6 Li dxy + 6 0.783477 1 Li s 19 0.667379 1 Li dxy + 22 0.662946 1 Li dyz 28 -0.602761 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.181327D+00 + MO Center= -7.0D-01, -1.0D+00, -7.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.098770 6 Li s 6 -1.903474 1 Li s + 65 -1.769916 5 Li s 123 -1.766396 7 Li s + 98 1.388023 6 Li s 26 -1.240965 1 Li dxz + 27 1.176397 1 Li dyy 20 1.136934 1 Li dxz + 115 -1.117087 6 Li dyy 127 -1.048116 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.190021D+00 + MO Center= -3.4D-01, -1.3D+00, -3.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.743002 1 Li s 65 1.491626 5 Li s + 53 -1.035735 4 H s 22 -1.012354 1 Li dyz + 123 -0.936938 7 Li s 52 0.917116 4 H s + 33 0.882853 2 H s 28 0.794196 1 Li dyz + 108 0.740536 6 Li dxz 10 0.698226 1 Li s + + Vector 125 Occ=0.000000D+00 E= 1.191210D+00 + MO Center= 1.9D-01, -1.4D+00, 2.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.353069 1 Li s 108 1.443319 6 Li dxz + 10 1.347468 1 Li s 114 -1.269314 6 Li dxz + 123 1.202043 7 Li s 14 -1.142779 1 Li s + 102 0.955244 6 Li s 19 -0.877889 1 Li dxy + 24 -0.868626 1 Li dxx 97 0.869955 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.199819D+00 + MO Center= 4.3D-01, -1.4D+00, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.256324 4 H s 33 1.234605 2 H s + 107 1.139398 6 Li dxy 110 -1.144815 6 Li dyz + 123 1.031581 7 Li s 73 -0.970081 5 Li s + 131 0.964828 7 Li s 65 -0.903777 5 Li s + 69 0.642903 5 Li s 127 -0.608084 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.206637D+00 + MO Center= -3.3D-01, -1.2D+00, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.141833 1 Li s 94 -1.735742 6 Li s + 98 -1.274239 6 Li s 32 -0.963017 2 H s + 14 -0.958052 1 Li s 52 -0.950612 4 H s + 102 0.869787 6 Li s 19 0.858146 1 Li dxy + 22 0.828281 1 Li dyz 115 0.765166 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.250996D+00 + MO Center= -4.9D-01, -9.8D-01, -4.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.260798 6 Li s 10 -1.974056 1 Li s + 20 1.438162 1 Li dxz 127 1.226273 7 Li s + 69 1.219481 5 Li s 65 1.193742 5 Li s + 123 1.185001 7 Li s 26 -0.986611 1 Li dxz + 143 -0.888475 7 Li dxz 85 -0.877388 5 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.279375D+00 + MO Center= -8.9D-01, -1.1D+00, -8.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.102620 1 Li dyz 25 -1.081723 1 Li dxy + 22 -1.075954 1 Li dyz 19 1.054205 1 Li dxy + 9 0.737752 1 Li pz 7 -0.714838 1 Li px + 23 -0.587581 1 Li dzz 24 -0.586200 1 Li dxx + 29 0.580587 1 Li dzz 18 0.570974 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.314512D+00 + MO Center= 2.2D-01, 2.5D+00, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.872216 3 H s 148 -5.897078 8 H s + 47 2.702687 3 H px 154 2.696683 8 H px + 49 2.676921 3 H pz 156 2.671565 8 H pz + 6 -1.664388 1 Li s 14 1.662108 1 Li s + 102 -1.483562 6 Li s 42 1.300868 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.360563D+00 + MO Center= 2.0D-01, -7.6D-01, 2.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.237768 7 Li s 65 2.172183 5 Li s + 98 -1.266154 6 Li s 146 -0.999426 7 Li dzz + 83 -0.970535 5 Li dxx 14 0.965189 1 Li s + 148 -0.884001 8 H s 141 -0.839965 7 Li dxx + 88 -0.816838 5 Li dzz 102 -0.811826 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.426107D+00 + MO Center= 4.0D-01, -1.0D+00, 3.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.637868 5 Li s 123 -4.510285 7 Li s + 83 -1.687671 5 Li dxx 146 1.645270 7 Li dzz + 86 -1.635890 5 Li dyy 144 1.592316 7 Li dyy + 88 -1.549836 5 Li dzz 141 1.508735 7 Li dxx + 80 -1.012170 5 Li dyy 138 0.998342 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450814D+00 + MO Center= -4.0D-01, -1.6D-01, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.055868 5 Li s 123 13.690453 7 Li s + 6 9.744967 1 Li s 94 4.991328 6 Li s + 88 -4.757686 5 Li dzz 86 -4.685404 5 Li dyy + 83 -4.654805 5 Li dxx 141 -4.633200 7 Li dxx + 144 -4.563610 7 Li dyy 146 -4.543716 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.469009D+00 + MO Center= -4.1D-01, 3.1D-01, -3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.922001 7 Li s 65 15.574737 5 Li s + 141 5.272478 7 Li dxx 144 5.241157 7 Li dyy + 88 -5.154480 5 Li dzz 146 5.165678 7 Li dzz + 86 -5.124050 5 Li dyy 83 -5.045035 5 Li dxx + 140 2.742359 7 Li dzz 119 2.726549 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.520985D+00 + MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.722592 6 Li s 6 10.753298 1 Li s + 65 -7.830651 5 Li s 123 -7.814899 7 Li s + 112 -6.459257 6 Li dxx 117 -6.461797 6 Li dzz + 115 -6.173693 6 Li dyy 27 -3.898227 1 Li dyy + 24 -3.661894 1 Li dxx 29 -3.672333 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.559833D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.037392 1 Li s 94 -12.928780 6 Li s + 24 -6.696579 1 Li dxx 29 -6.689422 1 Li dzz + 27 -6.247882 1 Li dyy 112 4.931205 6 Li dxx + 117 4.919010 6 Li dzz 115 4.255196 6 Li dyy + 123 -4.012277 7 Li s 65 -3.982056 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.261874D+00 + MO Center= 3.0D-01, 2.7D+00, 3.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.337376 1 Li s 131 -1.876732 7 Li s + 73 -1.857547 5 Li s 148 1.814207 8 H s + 149 -1.233838 8 H s 41 1.219059 3 H s + 147 -1.201882 8 H s 42 -1.194647 3 H s + 40 -1.047147 3 H s 43 0.810589 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.339982D+00 + MO Center= 2.3D-01, 2.7D+00, 2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.800390 6 Li s 41 3.713104 3 H s + 148 -3.479024 8 H s 14 -3.079436 1 Li s + 42 -2.221098 3 H s 149 2.003704 8 H s + 43 1.786596 3 H s 150 -1.610719 8 H s + 40 -1.185568 3 H s 147 1.027907 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.382865D+00 + MO Center= 9.2D-02, -1.1D+00, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.099861 2 H s 52 2.915325 4 H s + 31 -2.062974 2 H s 51 -1.949441 4 H s + 33 -1.914667 2 H s 53 -1.840897 4 H s + 98 1.420325 6 Li s 30 1.201937 2 H s + 50 1.136455 4 H s 6 0.908963 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.387125D+00 + MO Center= 2.5D-01, -1.2D+00, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.438366 4 H s 32 3.262961 2 H s + 51 2.088824 4 H s 31 -1.975787 2 H s + 53 1.327271 4 H s 33 -1.227282 2 H s + 50 -1.201839 4 H s 30 1.136600 2 H s + 97 -0.731624 6 Li pz 95 0.690522 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.187885D+00 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.619592 8 H s 41 0.605683 3 H s + 14 0.578983 1 Li s 44 0.527088 3 H px + 46 0.522185 3 H pz 151 -0.524143 8 H px + 153 -0.519692 8 H pz 42 -0.457548 3 H s + 47 -0.411328 3 H px 49 -0.407425 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.574593D+00 + MO Center= 2.9D-01, 2.7D+00, 3.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.890111 5 Li s 123 -0.869241 7 Li s + 153 0.623882 8 H pz 151 -0.617183 8 H px + 46 0.575120 3 H pz 44 -0.569347 3 H px + 156 -0.317516 8 H pz 154 0.314751 8 H px + 49 -0.301092 3 H pz 47 0.298919 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.608892D+00 + MO Center= 3.0D-01, 2.5D+00, 3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.362836 7 Li s 65 1.330868 5 Li s + 152 0.901634 8 H py 45 0.759098 3 H py + 6 -0.705484 1 Li s 141 -0.550703 7 Li dxx + 88 -0.544450 5 Li dzz 146 -0.529763 7 Li dzz + 83 -0.515072 5 Li dxx 144 -0.483492 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.746316D+00 + MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.091428 2 H s 52 -1.085781 4 H s + 35 -0.744253 2 H py 55 0.741936 4 H py + 38 0.510806 2 H py 58 -0.507918 4 H py + 56 0.390609 4 H pz 34 -0.385759 2 H px + 68 0.321804 5 Li pz 124 -0.321990 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.775316D+00 + MO Center= 1.4D-01, -7.3D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.871987 2 H s 52 0.863571 4 H s + 94 -0.862967 6 Li s 35 -0.726029 2 H py + 55 -0.726377 4 H py 10 -0.688958 1 Li s + 102 0.589657 6 Li s 38 0.508247 2 H py + 58 0.507074 4 H py 14 -0.485284 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.797467D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.659305 3 H pz 44 0.654287 3 H px + 153 0.620499 8 H pz 151 -0.615817 8 H px + 49 0.484340 3 H pz 47 -0.480566 3 H px + 156 -0.458808 8 H pz 154 0.455739 8 H px + 32 -0.247801 2 H s 52 0.240040 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.815294D+00 + MO Center= 2.4D-01, 2.4D+00, 2.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.903243 3 H py 152 -0.841053 8 H py + 48 -0.684913 3 H py 65 0.671768 5 Li s + 123 0.662276 7 Li s 155 0.635281 8 H py + 102 -0.521905 6 Li s 94 -0.455013 6 Li s + 14 0.410266 1 Li s 98 0.399312 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.819266D+00 + MO Center= 1.1D-01, -1.2D+00, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.875279 2 H pz 54 -0.836114 4 H px + 39 -0.643504 2 H pz 57 0.613447 4 H px + 9 -0.551506 1 Li pz 7 0.513117 1 Li px + 32 0.513395 2 H s 52 -0.482916 4 H s + 24 0.309392 1 Li dxx 29 -0.306674 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.832694D+00 + MO Center= 1.5D-01, -1.1D+00, 6.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.420617 1 Li s 6 1.396865 1 Li s + 102 0.845655 6 Li s 123 0.839521 7 Li s + 65 0.831587 5 Li s 54 -0.824426 4 H px + 52 -0.800163 4 H s 32 -0.773804 2 H s + 36 -0.775032 2 H pz 57 0.634132 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.965960D+00 + MO Center= 1.3D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.929983 5 Li s 123 -0.903340 7 Li s + 34 0.813319 2 H px 56 -0.812501 4 H pz + 37 -0.726549 2 H px 59 0.726475 4 H pz + 35 -0.438100 2 H py 55 0.436746 4 H py + 38 0.393139 2 H py 58 -0.390770 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.991734D+00 + MO Center= 1.7D-01, -1.2D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.749246 6 Li s 56 0.786993 4 H pz + 34 0.780268 2 H px 59 -0.712866 4 H pz + 37 -0.707764 2 H px 6 0.593777 1 Li s + 65 -0.511683 5 Li s 123 -0.482300 7 Li s + 115 -0.438242 6 Li dyy 102 -0.409382 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.298075D+00 + MO Center= -1.7D-01, -3.1D-01, -1.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.774797 7 Li s 65 2.705856 5 Li s + 94 2.400381 6 Li s 6 -1.724641 1 Li s + 118 -0.949804 7 Li s 60 -0.923292 5 Li s + 89 -0.772561 6 Li s 119 0.740199 7 Li s + 61 0.718343 5 Li s 141 -0.720936 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.316080D+00 + MO Center= -3.7D-01, 2.7D-01, -4.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.335933 5 Li s 123 -3.294904 7 Li s + 60 -1.143105 5 Li s 118 1.132561 7 Li s + 61 0.891102 5 Li s 88 -0.884004 5 Li dzz + 119 -0.884296 7 Li s 86 -0.873983 5 Li dyy + 141 0.872007 7 Li dxx 83 -0.866002 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.344379D+00 + MO Center= -7.1D-01, -1.1D+00, -7.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.589553 1 Li s 65 1.400625 5 Li s + 123 1.367453 7 Li s 1 -1.316530 1 Li s + 14 1.160258 1 Li s 2 1.067406 1 Li s + 94 -1.051823 6 Li s 27 -0.906491 1 Li dyy + 24 -0.883944 1 Li dxx 29 -0.883457 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398786D+00 + MO Center= 4.6D-01, -1.4D+00, 4.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.279257 6 Li s 6 2.212510 1 Li s + 89 -1.336070 6 Li s 90 1.130292 6 Li s + 112 -0.850543 6 Li dxx 117 -0.849530 6 Li dzz + 106 -0.839010 6 Li dxx 111 -0.839663 6 Li dzz + 115 -0.832127 6 Li dyy 1 -0.759287 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.980595D+00 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.553051 8 H s 41 1.523226 3 H s + 102 -1.169718 6 Li s 14 1.109452 1 Li s + 47 0.938474 3 H px 154 0.934961 8 H px + 49 0.929587 3 H pz 156 0.926360 8 H pz + 44 -0.814730 3 H px 151 -0.813086 8 H px alpha - beta orbital overlaps @@ -83628,77 +130964,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.934 0.934 1.000 1.000 1.000 0.997 0.999 0.680 0.922 0.691 + overlap 0.883 0.883 1.000 1.000 1.000 0.997 0.999 0.683 0.922 0.691 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 17 18 19 - overlap 0.905 0.896 0.774 0.930 0.958 0.927 0.581 0.642 0.785 0.665 + overlap 0.903 0.897 0.779 0.934 0.959 0.929 0.596 0.643 0.785 0.649 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 22 23 26 27 25 28 29 30 - overlap 0.614 0.570 0.810 0.785 0.666 0.734 0.521 0.750 0.819 0.934 + beta 20 24 22 23 26 27 25 28 30 29 + overlap 0.620 0.570 0.818 0.785 0.673 0.733 0.531 0.728 0.809 0.950 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 38 37 40 39 - overlap 0.927 0.961 0.917 0.936 0.822 0.839 0.762 0.900 0.820 0.924 + overlap 0.933 0.959 0.917 0.940 0.757 0.758 0.787 0.848 0.806 0.896 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 45 48 49 52 - overlap 0.965 0.915 0.839 0.900 0.912 0.849 0.632 0.669 0.864 0.875 + beta 41 42 43 44 46 47 48 48 49 51 + overlap 0.961 0.912 0.846 0.890 0.899 0.845 0.622 0.646 0.860 0.662 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 53 54 55 58 56 57 59 60 - overlap 0.619 0.833 0.702 0.802 0.744 0.925 0.935 0.851 0.852 0.904 + beta 53 50 53 54 55 58 56 57 59 60 + overlap 0.629 0.835 0.672 0.775 0.707 0.911 0.921 0.864 0.849 0.894 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 67 68 70 69 - overlap 0.856 0.861 0.765 0.964 0.981 0.988 0.957 0.967 0.881 0.909 + beta 61 62 63 64 65 66 67 68 70 69 + overlap 0.833 0.904 0.777 0.964 0.982 0.990 0.955 0.965 0.906 0.907 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.930 0.994 0.983 0.994 0.970 0.954 0.945 0.971 0.853 0.819 + beta 71 72 73 74 75 76 78 77 79 81 + overlap 0.929 0.994 0.983 0.994 0.965 0.949 0.944 0.971 0.845 0.775 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 86 84 88 87 89 90 - overlap 0.942 0.879 0.854 0.872 0.605 0.968 0.957 0.738 0.728 0.976 + beta 80 83 82 85 86 84 87 89 88 90 + overlap 0.905 0.874 0.900 0.905 0.597 0.969 0.773 0.810 0.633 0.974 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 95 96 97 98 99 101 - overlap 0.960 0.950 0.942 0.991 0.984 0.992 0.996 0.985 0.994 0.988 + overlap 0.963 0.952 0.949 0.989 0.981 0.992 0.996 0.987 0.994 0.987 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.981 0.998 0.999 0.998 0.999 0.909 0.909 0.995 0.996 0.997 + beta 100 102 103 104 105 107 106 108 109 110 + overlap 0.982 0.998 0.999 0.998 0.999 0.995 0.995 0.995 0.996 0.997 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 119 118 120 122 - overlap 0.997 0.931 0.954 0.825 0.725 0.911 0.882 0.754 0.788 0.797 + overlap 0.997 0.934 0.960 0.807 0.720 0.918 0.902 0.763 0.833 0.860 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 117 124 126 123 125 127 128 130 129 - overlap 0.591 0.899 0.660 0.788 0.814 0.814 0.909 0.968 0.995 0.995 + beta 121 117 125 126 123 124 127 128 130 129 + overlap 0.594 0.910 0.656 0.668 0.841 0.664 0.900 0.967 0.996 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.992 0.997 0.979 0.998 0.929 0.948 0.995 0.995 1.000 1.000 + overlap 0.994 0.996 0.978 0.997 0.927 0.947 0.995 0.995 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.999 1.000 0.999 1.000 0.999 1.000 + overlap 1.000 0.999 0.999 0.999 0.999 1.000 0.999 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -83713,13 +131049,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.28580892 y = -0.81440072 z = -0.28891502 + x = -0.28841544 y = -0.81479984 z = -0.29161207 moments of inertia (a.u.) ------------------ - 429.615023433227 9.710073393493 127.585304055402 - 9.710073393493 524.229330211168 11.028774316276 - 127.585304055402 11.028774316276 424.134405500439 + 428.396353829689 9.757959705830 126.483356453561 + 9.757959705830 522.239781612876 11.109094400082 + 126.483356453561 11.109094400082 422.879186712741 Multipole analysis of the density --------------------------------- @@ -83728,20 +131064,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.647008 3.140001 0.529479 -3.022472 - 1 0 1 0 -0.639647 3.502179 3.667306 -7.809131 - 1 0 0 1 0.651986 3.162027 0.540325 -3.050367 + 1 1 0 0 0.647362 3.160703 0.536979 -3.050319 + 1 0 1 0 -0.653507 3.505577 3.654311 -7.813396 + 1 0 0 1 0.652821 3.184507 0.547496 -3.079181 - 2 2 0 0 -1.655152 -68.619331 -50.485564 117.449742 - 2 1 1 0 0.097316 -0.471763 -0.670385 1.239463 - 2 1 0 1 -11.011786 22.026206 24.340213 -57.378205 - 2 0 2 0 -8.525663 -65.661888 -58.723321 115.859546 - 2 0 1 1 0.030765 -0.249169 -0.519252 0.799186 - 2 0 0 2 -1.302406 -69.786201 -51.444600 119.928395 + 2 2 0 0 -1.731144 -68.440960 -50.206628 116.916444 + 2 1 1 0 0.030149 -0.553772 -0.688471 1.272391 + 2 1 0 1 -10.996408 21.718928 24.036559 -56.751894 + 2 0 2 0 -8.333534 -65.268430 -58.312000 115.246897 + 2 0 1 1 -0.034239 -0.319500 -0.527510 0.812771 + 2 0 0 2 -1.380383 -69.621240 -51.165795 119.406653 Line search: - step= 1.00 grad=-2.0D-03 hess= 1.8D-03 energy= -29.700377 mode=downhill - new step= 0.56 predicted energy= -29.700710 + step= 1.00 grad=-2.1D-03 hess= 1.8D-03 energy= -29.700093 mode=downhill + new step= 0.58 predicted energy= -29.700403 -------- Step 19 @@ -83755,14 +131091,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.09799878 -1.46843569 -1.09217780 - 2 h 1.0000 -0.91229459 -1.16654040 1.24698082 - 3 h 1.0000 -0.03867264 2.76635634 -0.02458969 - 4 h 1.0000 1.24068792 -1.15521328 -0.92746615 - 5 li 3.0000 1.49160778 0.29942279 -2.32179506 - 6 li 3.0000 1.06728978 -1.56255230 1.04367620 - 7 li 3.0000 -2.28871076 0.27732863 1.53289733 - 8 h 1.0000 0.56283779 2.71982602 0.57143382 + 1 li 3.0000 -1.09739537 -1.47567212 -1.09162837 + 2 h 1.0000 -0.90228170 -1.15361460 1.23279389 + 3 h 1.0000 -0.03929256 2.75417060 -0.02534299 + 4 h 1.0000 1.22651141 -1.14210248 -0.91692279 + 5 li 3.0000 1.48737093 0.30347487 -2.31752200 + 6 li 3.0000 1.06934170 -1.56149673 1.04579910 + 7 li 3.0000 -2.28426758 0.28129317 1.52865420 + 8 h 1.0000 0.56475967 2.70413939 0.57312843 Atomic Mass ----------- @@ -83771,13 +131107,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.2895355874 + Effective nuclear repulsion energy (a.u.) 17.3201685374 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.0819115154 -7.9336007928 -3.1101850861 + -3.0710960141 -7.9266626222 -3.0999720034 NWChem DFT Module @@ -83811,9 +131147,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -83837,7 +131173,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -83849,1957 +131185,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1436.4 - Time prior to 1st pass: 1436.4 + Time after variat. SCF: 98.4 + Time prior to 1st pass: 98.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7005517894 -4.70D+01 7.06D-04 1.22D-04 1440.6 - 2.13D-04 1.18D-04 - d= 0,ls=0.0,diis 2 -29.7006167845 -6.50D-05 4.60D-04 5.94D-05 1444.7 - 8.04D-05 5.28D-05 - d= 0,ls=0.0,diis 3 -29.7006864416 -6.97D-05 1.97D-04 3.99D-06 1448.7 - 3.56D-05 4.01D-06 - d= 0,ls=0.0,diis 4 -29.7006928673 -6.43D-06 4.20D-05 2.36D-07 1452.8 - 9.21D-06 1.52D-07 - d= 0,ls=0.0,diis 5 -29.7006931684 -3.01D-07 3.07D-05 3.61D-08 1456.9 - 3.55D-06 1.85D-08 - d= 0,ls=0.0,diis 6 -29.7006931514 1.70D-08 1.20D-05 3.74D-08 1460.9 - 1.32D-06 1.67D-08 - d= 0,ls=0.0,diis 7 -29.7006932438 -9.25D-08 5.06D-06 2.01D-09 1465.1 - 8.34D-07 9.64D-10 + d= 0,ls=0.0,diis 1 -29.7002455241 -4.70D+01 6.56D-04 1.10D-04 98.7 + 1.93D-04 1.07D-04 + d= 0,ls=0.0,diis 2 -29.7003029767 -5.75D-05 4.73D-04 5.81D-05 98.9 + 7.97D-05 5.12D-05 + d= 0,ls=0.0,diis 3 -29.7003725549 -6.96D-05 1.91D-04 3.39D-06 99.1 + 3.32D-05 3.44D-06 + d= 0,ls=0.0,diis 4 -29.7003780248 -5.47D-06 4.14D-05 2.34D-07 99.4 + 9.28D-06 1.56D-07 + d= 0,ls=0.0,diis 5 -29.7003783163 -2.92D-07 3.04D-05 3.59D-08 99.6 + 3.48D-06 1.79D-08 + d= 0,ls=0.0,diis 6 -29.7003782935 2.29D-08 1.22D-05 3.95D-08 99.8 + 1.35D-06 1.79D-08 + d= 0,ls=0.0,diis 7 -29.7003783927 -9.92D-08 6.16D-06 1.42D-09 100.0 + 7.82D-07 7.31D-10 - Total DFT energy = -29.700693243824 - One electron energy = -73.305188412246 - Coulomb energy = 32.149690590775 - Exchange-Corr. energy = -5.834731009707 - Nuclear repulsion energy = 17.289535587354 + Total DFT energy = -29.700378392653 + One electron energy = -73.368765473052 + Coulomb energy = 32.182718771752 + Exchange-Corr. energy = -5.834500228775 + Nuclear repulsion energy = 17.320168537421 - Numeric. integr. density = 15.000013584208 + Numeric. integr. density = 15.000013544434 - Total iterative time = 28.7s + Total iterative time = 1.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782406D+00 - MO Center= 1.5D+00, 3.0D-01, -2.3D+00, r^2= 1.9D-01 + Vector 1 Occ=1.000000D+00 E=-1.782228D+00 + MO Center= 1.5D+00, 3.0D-01, -2.3D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586822 5 Li s 61 0.435423 5 Li s + 60 0.586746 5 Li s 61 0.435341 5 Li s + 65 0.091799 5 Li s 86 -0.037051 5 Li dyy + 83 -0.036797 5 Li dxx 88 -0.036707 5 Li dzz + 131 0.034468 7 Li s 118 0.026917 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782378D+00 - MO Center= -2.3D+00, 2.8D-01, 1.5D+00, r^2= 1.9D-01 + Vector 2 Occ=1.000000D+00 E=-1.782203D+00 + MO Center= -2.3D+00, 2.8D-01, 1.5D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586791 7 Li s 119 0.435506 7 Li s + 118 0.586714 7 Li s 119 0.435426 7 Li s + 123 0.091038 7 Li s 144 -0.036905 7 Li dyy + 73 0.036667 5 Li s 141 -0.036494 7 Li dxx + 146 -0.036593 7 Li dzz 60 -0.026825 5 Li s + 131 -0.026507 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761061D+00 - MO Center= 1.0D+00, -1.6D+00, 9.9D-01, r^2= 3.8D-01 + Vector 3 Occ=1.000000D+00 E=-1.760743D+00 + MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.579435 6 Li s 90 0.429442 6 Li s + 89 0.581656 6 Li s 90 0.431107 6 Li s + 94 0.083723 6 Li s 1 0.080340 1 Li s + 2 0.060493 1 Li s 112 -0.039231 6 Li dxx + 117 -0.039250 6 Li dzz 115 -0.035156 6 Li dyy + 102 -0.025883 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.760535D+00 - MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 3.8D-01 + Vector 4 Occ=1.000000D+00 E=-1.760125D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.580369 1 Li s 2 0.425945 1 Li s + 1 0.582596 1 Li s 2 0.427594 1 Li s + 6 0.107135 1 Li s 89 -0.080631 6 Li s + 90 -0.059177 6 Li s 24 -0.047060 1 Li dxx + 29 -0.047037 1 Li dzz 27 -0.044682 1 Li dyy + 10 0.042699 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.803861D-01 - MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.8D-01 + Vector 5 Occ=1.000000D+00 E=-3.803100D-01 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245405 8 H s 41 0.243569 3 H s - 42 0.206139 3 H s 149 0.184905 8 H s - 40 0.180803 3 H s 147 0.180337 8 H s + 148 0.245485 8 H s 41 0.243654 3 H s + 42 0.206632 3 H s 149 0.185032 8 H s + 40 0.180491 3 H s 147 0.179995 8 H s + 14 -0.131395 1 Li s 131 0.091063 7 Li s + 73 0.090571 5 Li s 43 -0.048514 3 H s - Vector 6 Occ=1.000000D+00 E=-2.912690D-01 - MO Center= 7.6D-02, -1.1D+00, 9.4D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.917359D-01 + MO Center= 7.5D-02, -1.1D+00, 9.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243318 2 H s 52 0.240059 4 H s - 94 0.228683 6 Li s 6 0.189273 1 Li s - 31 0.169514 2 H s 51 0.167503 4 H s + 32 0.244371 2 H s 52 0.241138 4 H s + 94 0.227770 6 Li s 6 0.189155 1 Li s + 31 0.169824 2 H s 51 0.167810 4 H s + 123 0.115108 7 Li s 30 0.113291 2 H s + 65 0.113681 5 Li s 50 0.111937 4 H s - Vector 7 Occ=1.000000D+00 E=-2.588961D-01 - MO Center= 1.4D-01, -1.1D+00, 1.1D-01, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.584519D-01 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.299811 4 H s 32 0.297472 2 H s - 51 -0.190100 4 H s 31 0.188568 2 H s + 52 -0.301512 4 H s 32 0.299108 2 H s + 51 -0.190218 4 H s 31 0.188689 2 H s + 65 -0.146725 5 Li s 123 0.145181 7 Li s + 50 -0.124933 4 H s 30 0.123883 2 H s + 97 0.058854 6 Li pz 61 0.057818 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.649469D-01 - MO Center= -1.3D+00, 2.6D-02, -1.3D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.647190D-01 + MO Center= -1.3D+00, 2.3D-02, -1.3D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.625063 1 Li s 102 -0.558171 6 Li s - 10 0.460135 1 Li s 6 0.203121 1 Li s - 65 0.200104 5 Li s 123 0.194547 7 Li s - 98 -0.188099 6 Li s + 14 0.629759 1 Li s 102 -0.561103 6 Li s + 10 0.458662 1 Li s 6 0.201333 1 Li s + 65 0.200246 5 Li s 123 0.194603 7 Li s + 98 -0.188292 6 Li s 94 -0.144180 6 Li s + 66 -0.138163 5 Li px 126 -0.135034 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.415895D-01 + Vector 9 Occ=0.000000D+00 E=-1.414694D-01 MO Center= -9.9D-01, 7.7D-01, -9.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.474240 5 Li s 131 -0.474530 7 Li s - 127 -0.439017 7 Li s 69 0.433431 5 Li s - 65 0.291323 5 Li s 123 -0.290832 7 Li s - 33 0.163223 2 H s 53 -0.160664 4 H s + 73 -0.478342 5 Li s 131 0.478724 7 Li s + 127 0.440941 7 Li s 69 -0.435146 5 Li s + 65 -0.290398 5 Li s 123 0.290045 7 Li s + 33 -0.167294 2 H s 53 0.164833 4 H s + 124 -0.150582 7 Li px 68 0.148082 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.311798D-01 - MO Center= 5.0D-01, 3.1D-01, 5.3D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.311538D-01 + MO Center= 5.2D-01, 3.0D-01, 5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.793768 6 Li s 14 -0.506017 1 Li s - 127 0.378931 7 Li s 69 0.374526 5 Li s - 6 -0.233032 1 Li s 94 0.217432 6 Li s - 43 -0.204112 3 H s 130 0.187662 7 Li pz - 70 0.182438 5 Li px 65 0.169609 5 Li s + 102 0.803999 6 Li s 14 -0.508298 1 Li s + 127 0.381184 7 Li s 69 0.376821 5 Li s + 6 -0.228464 1 Li s 94 0.224294 6 Li s + 43 -0.203755 3 H s 130 0.187111 7 Li pz + 70 0.181816 5 Li px 65 0.167980 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.218229D-01 - MO Center= -2.1D-01, -2.7D+00, -2.3D-01, r^2= 1.4D+01 + Vector 11 Occ=0.000000D+00 E=-1.220649D-01 + MO Center= -2.1D-01, -2.7D+00, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.511013 1 Li s 73 -0.875406 5 Li s - 131 -0.861906 7 Li s 102 0.551574 6 Li s - 98 0.508432 6 Li s 33 -0.275770 2 H s - 53 -0.275224 4 H s 10 0.223435 1 Li s - 16 0.212245 1 Li py 12 -0.184193 1 Li py + 14 1.488462 1 Li s 73 -0.873435 5 Li s + 131 -0.860594 7 Li s 102 0.562377 6 Li s + 98 0.527181 6 Li s 33 -0.284911 2 H s + 53 -0.284773 4 H s 10 0.224178 1 Li s + 16 0.210385 1 Li py 12 -0.182176 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.123005D-01 - MO Center= 4.0D-01, 1.7D-01, 3.5D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.121815D-01 + MO Center= 4.0D-01, 1.7D-01, 3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.218139 7 Li s 73 1.199903 5 Li s - 53 -0.426470 4 H s 33 0.422124 2 H s - 70 0.327274 5 Li px 130 -0.324860 7 Li pz - 127 -0.302174 7 Li s 69 0.298182 5 Li s - 17 0.290827 1 Li pz 15 -0.284135 1 Li px + 131 -1.238359 7 Li s 73 1.220685 5 Li s + 53 -0.434128 4 H s 33 0.429924 2 H s + 70 0.325803 5 Li px 130 -0.323366 7 Li pz + 127 -0.303233 7 Li s 69 0.299329 5 Li s + 17 0.293761 1 Li pz 15 -0.287066 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.092919D-01 - MO Center= 7.7D-01, -6.1D-01, 7.6D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.090510D-01 + MO Center= 7.6D-01, -6.2D-01, 7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.564943 6 Li s 14 -1.556333 1 Li s - 73 -0.501129 5 Li s 131 -0.496196 7 Li s - 10 0.311722 1 Li s 99 0.302619 6 Li px - 101 0.301177 6 Li pz 103 -0.299678 6 Li px - 15 -0.293697 1 Li px 17 -0.292287 1 Li pz + 102 2.578667 6 Li s 14 -1.587312 1 Li s + 73 -0.494429 5 Li s 131 -0.491123 7 Li s + 10 0.307789 1 Li s 99 0.308395 6 Li px + 101 0.306737 6 Li pz 103 -0.300936 6 Li px + 15 -0.299117 1 Li px 17 -0.297233 1 Li pz - Vector 14 Occ=0.000000D+00 E=-9.791572D-02 - MO Center= 6.6D-01, -2.5D-01, 6.3D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.807371D-02 + MO Center= 6.5D-01, -2.4D-01, 6.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.530911 1 Li s 102 -1.741070 6 Li s - 150 -1.040636 8 H s 43 0.910289 3 H s - 73 -0.507833 5 Li s 98 0.489535 6 Li s - 131 -0.476047 7 Li s 104 -0.455388 6 Li py - 100 -0.422078 6 Li py 15 0.383321 1 Li px + 14 2.492374 1 Li s 102 -1.704026 6 Li s + 150 -1.038994 8 H s 43 0.909409 3 H s + 73 -0.508411 5 Li s 98 0.501267 6 Li s + 131 -0.476014 7 Li s 104 -0.449599 6 Li py + 100 -0.420825 6 Li py 15 0.376949 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.220122D-02 - MO Center= -2.4D-01, -1.3D+00, -2.1D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.222147D-02 + MO Center= -2.2D-01, -1.3D+00, -1.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.594753 7 Li s 73 0.585194 5 Li s - 129 0.409566 7 Li py 71 -0.398200 5 Li py - 33 0.385631 2 H s 53 -0.377645 4 H s - 101 -0.361631 6 Li pz 99 0.359256 6 Li px - 69 -0.347109 5 Li s 127 0.347279 7 Li s + 131 -0.605199 7 Li s 73 0.595996 5 Li s + 129 0.408437 7 Li py 71 -0.397060 5 Li py + 33 0.394193 2 H s 53 -0.386336 4 H s + 101 -0.369980 6 Li pz 99 0.367414 6 Li px + 69 -0.352110 5 Li s 127 0.352352 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.704906D-02 - MO Center= 5.0D-02, 1.8D+00, 6.0D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.702092D-02 + MO Center= 4.9D-02, 1.8D+00, 6.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.824382 1 Li s 131 -1.170300 7 Li s - 73 -1.146781 5 Li s 150 -0.831306 8 H s - 10 -0.804268 1 Li s 127 0.651126 7 Li s - 69 0.640145 5 Li s 43 0.568886 3 H s - 16 0.543249 1 Li py 129 -0.476965 7 Li py + 14 1.807896 1 Li s 131 -1.188961 7 Li s + 73 -1.163458 5 Li s 150 -0.831472 8 H s + 10 -0.825254 1 Li s 127 0.656611 7 Li s + 69 0.645325 5 Li s 43 0.566028 3 H s + 16 0.542666 1 Li py 129 -0.477617 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.652683D-02 - MO Center= -7.6D-01, -4.7D-01, -7.5D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.635761D-02 + MO Center= -7.5D-01, -4.8D-01, -7.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.853966 1 Li s 131 -2.158272 7 Li s - 73 -2.107802 5 Li s 33 -1.283517 2 H s - 53 -1.282805 4 H s 127 0.839606 7 Li s - 69 0.821368 5 Li s 134 0.644699 7 Li pz - 128 0.637924 7 Li px 10 0.632801 1 Li s + 14 3.882061 1 Li s 131 -2.174612 7 Li s + 73 -2.121214 5 Li s 33 -1.307617 2 H s + 53 -1.307492 4 H s 127 0.846060 7 Li s + 69 0.827394 5 Li s 150 -0.652181 8 H s + 128 0.644317 7 Li px 134 0.642359 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.365089D-02 - MO Center= -5.7D-01, -1.4D+00, -6.2D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.363637D-02 + MO Center= -5.9D-01, -1.4D+00, -6.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.038222 1 Li s 102 -5.375964 6 Li s - 131 -2.911346 7 Li s 73 -2.863681 5 Li s - 98 1.080860 6 Li s 17 0.893253 1 Li pz - 15 0.884689 1 Li px 105 0.845364 6 Li pz - 103 0.825305 6 Li px 150 -0.756689 8 H s + 14 11.170962 1 Li s 102 -5.563553 6 Li s + 131 -2.884003 7 Li s 73 -2.832003 5 Li s + 98 1.067483 6 Li s 17 0.908254 1 Li pz + 15 0.900643 1 Li px 105 0.869752 6 Li pz + 103 0.854469 6 Li px 150 -0.764688 8 H s - Vector 19 Occ=0.000000D+00 E=-7.282481D-02 - MO Center= 3.2D-01, -4.9D-01, 3.8D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.267201D-02 + MO Center= 3.1D-01, -4.9D-01, 3.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.430769 4 H s 33 1.411385 2 H s - 69 0.804700 5 Li s 127 -0.807833 7 Li s - 72 0.688119 5 Li pz 128 -0.670177 7 Li px - 103 0.657304 6 Li px 101 -0.653621 6 Li pz - 73 -0.634665 5 Li s 99 0.632402 6 Li px + 53 -1.441346 4 H s 33 1.425475 2 H s + 127 -0.817957 7 Li s 69 0.810531 5 Li s + 73 -0.711529 5 Li s 72 0.685785 5 Li pz + 103 0.666102 6 Li px 128 -0.668575 7 Li px + 101 -0.659468 6 Li pz 99 0.640182 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.056606D-02 - MO Center= -9.7D-01, 2.4D-01, -1.0D+00, r^2= 4.8D+01 + Vector 20 Occ=0.000000D+00 E=-7.051541D-02 + MO Center= -9.8D-01, 1.9D-01, -1.0D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.275816 6 Li s 73 -2.692552 5 Li s - 131 -2.686052 7 Li s 14 -1.524399 1 Li s - 98 1.122800 6 Li s 43 -1.063302 3 H s - 150 0.985447 8 H s 104 0.977432 6 Li py - 103 -0.702685 6 Li px 105 -0.705012 6 Li pz + 102 5.020136 6 Li s 73 -2.714612 5 Li s + 131 -2.709570 7 Li s 14 -1.245504 1 Li s + 98 1.138568 6 Li s 43 -1.064122 3 H s + 150 0.980855 8 H s 104 0.927792 6 Li py + 105 -0.671942 6 Li pz 103 -0.667385 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.670504D-02 - MO Center= -2.4D-01, -1.7D+00, -2.2D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.665602D-02 + MO Center= -2.1D-01, -1.7D+00, -2.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.211245 6 Li s 14 -3.171970 1 Li s - 10 -1.454971 1 Li s 104 1.337513 6 Li py - 16 -1.276579 1 Li py 150 0.827240 8 H s - 43 -0.772391 3 H s 134 -0.727773 7 Li pz - 74 -0.695676 5 Li px 70 -0.644393 5 Li px + 102 4.386343 6 Li s 14 -2.775169 1 Li s + 10 -1.426201 1 Li s 104 1.372629 6 Li py + 16 -1.228351 1 Li py 150 0.843644 8 H s + 43 -0.794715 3 H s 134 -0.677497 7 Li pz + 70 -0.649693 5 Li px 74 -0.645650 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.551069D-02 + Vector 22 Occ=0.000000D+00 E=-6.540440D-02 MO Center= -1.5D+00, 2.0D+00, -1.4D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.365452 7 Li s 69 1.357454 5 Li s - 73 -1.360413 5 Li s 131 1.242795 7 Li s - 133 0.645181 7 Li py 75 -0.616574 5 Li py - 74 0.586733 5 Li px 17 0.555548 1 Li pz - 15 -0.541590 1 Li px 134 -0.509170 7 Li pz + 73 1.546727 5 Li s 131 -1.451433 7 Li s + 69 -1.364766 5 Li s 127 1.370911 7 Li s + 74 -0.610078 5 Li px 133 -0.610253 7 Li py + 75 0.584486 5 Li py 134 0.538564 7 Li pz + 17 -0.531321 1 Li pz 15 0.520861 1 Li px - Vector 23 Occ=0.000000D+00 E=-6.309519D-02 - MO Center= 3.3D-01, 3.2D-01, 3.6D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.299805D-02 + MO Center= 3.1D-01, 3.0D-01, 3.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.605800 6 Li px 105 -1.582745 6 Li pz - 17 1.369514 1 Li pz 15 -1.287954 1 Li px - 76 -1.242190 5 Li pz 132 1.193919 7 Li px - 73 -1.047139 5 Li s 134 1.050343 7 Li pz - 74 -0.990134 5 Li px 99 0.855969 6 Li px + 103 1.596264 6 Li px 105 -1.577407 6 Li pz + 17 1.331248 1 Li pz 76 -1.262091 5 Li pz + 15 -1.255628 1 Li px 132 1.216891 7 Li px + 73 -1.169288 5 Li s 134 1.008510 7 Li pz + 74 -0.951493 5 Li px 99 0.866433 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.165514D-02 - MO Center= 1.1D+00, 7.3D-01, 1.1D+00, r^2= 5.2D+01 + Vector 24 Occ=0.000000D+00 E=-6.144303D-02 + MO Center= 1.2D+00, 6.8D-01, 1.2D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.095194 1 Li s 131 -7.701980 7 Li s - 73 -7.650858 5 Li s 10 4.007458 1 Li s - 132 -1.702303 7 Li px 76 -1.643805 5 Li pz - 15 1.495648 1 Li px 74 1.486244 5 Li px - 134 1.476798 7 Li pz 17 1.370980 1 Li pz + 14 15.624929 1 Li s 131 -7.658544 7 Li s + 73 -7.597603 5 Li s 10 4.053368 1 Li s + 132 -1.680582 7 Li px 76 -1.621279 5 Li pz + 74 1.451809 5 Li px 134 1.445403 7 Li pz + 15 1.423882 1 Li px 127 -1.381752 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.794435D-02 - MO Center= 5.9D-01, -1.1D+00, 5.7D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.765554D-02 + MO Center= 4.2D-01, -1.1D+00, 4.0D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.369324 6 Li s 14 4.204593 1 Li s - 98 -2.699126 6 Li s 33 1.279021 2 H s - 53 1.283846 4 H s 103 1.217889 6 Li px - 105 1.216208 6 Li pz 104 -0.919020 6 Li py - 69 0.912011 5 Li s 127 0.908145 7 Li s + 102 3.354484 6 Li s 14 -3.042686 1 Li s + 98 2.733398 6 Li s 33 -1.336546 2 H s + 53 -1.342208 4 H s 103 -1.011794 6 Li px + 105 -1.010247 6 Li pz 69 -0.965428 5 Li s + 127 -0.963020 7 Li s 104 0.911946 6 Li py - Vector 26 Occ=0.000000D+00 E=-5.597820D-02 - MO Center= -9.8D-01, -2.2D+00, -1.1D+00, r^2= 6.3D+01 + Vector 26 Occ=0.000000D+00 E=-5.584027D-02 + MO Center= -9.7D-01, -2.2D+00, -1.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.073524 1 Li px 17 -2.983192 1 Li pz - 131 2.364117 7 Li s 73 -1.863539 5 Li s - 105 1.424860 6 Li pz 103 -1.252790 6 Li px - 76 0.808272 5 Li pz 132 -0.720708 7 Li px - 102 -0.578275 6 Li s 72 0.564351 5 Li pz + 15 3.161541 1 Li px 17 -3.016379 1 Li pz + 131 2.890969 7 Li s 73 -2.201081 5 Li s + 105 1.407400 6 Li pz 103 -1.167013 6 Li px + 102 -0.816129 6 Li s 76 0.741454 5 Li pz + 132 -0.621716 7 Li px 72 0.553408 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.506219D-02 - MO Center= -6.8D-01, -4.3D-01, -6.0D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.513662D-02 + MO Center= -6.3D-01, -4.4D-01, -5.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.600678 6 Li s 73 -6.954230 5 Li s - 131 -6.839614 7 Li s 14 -5.771397 1 Li s - 103 -2.947531 6 Li px 105 -2.789798 6 Li pz - 17 -2.628973 1 Li pz 15 -2.434096 1 Li px - 43 -2.351627 3 H s 150 2.275310 8 H s + 102 18.945066 6 Li s 73 -6.973283 5 Li s + 131 -6.777698 7 Li s 14 -5.164512 1 Li s + 103 -2.855658 6 Li px 105 -2.669145 6 Li pz + 17 -2.559020 1 Li pz 43 -2.339398 3 H s + 15 -2.282849 1 Li px 150 2.267380 8 H s - Vector 28 Occ=0.000000D+00 E=-5.168676D-02 - MO Center= -3.7D-02, -1.5D+00, -5.9D-02, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.155358D-02 + MO Center= -6.9D-02, -1.5D+00, -9.3D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.073664 6 Li s 73 -3.946757 5 Li s - 131 -3.953008 7 Li s 16 2.076000 1 Li py - 103 -1.800865 6 Li px 105 -1.760749 6 Li pz - 104 1.692493 6 Li py 14 -1.562220 1 Li s - 15 -1.419132 1 Li px 17 -1.385010 1 Li pz + 102 10.214432 6 Li s 131 -4.070825 7 Li s + 73 -4.034355 5 Li s 16 2.076688 1 Li py + 103 -1.807478 6 Li px 105 -1.763386 6 Li pz + 104 1.679212 6 Li py 14 -1.503374 1 Li s + 15 -1.438204 1 Li px 17 -1.399557 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.764464D-02 - MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.754281D-02 + MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.974501 1 Li s 73 -7.060964 5 Li s - 131 -7.068267 7 Li s 102 4.790320 6 Li s - 16 2.579481 1 Li py 15 2.304312 1 Li px - 17 2.270327 1 Li pz 76 -1.864488 5 Li pz - 132 -1.869181 7 Li px 33 -1.289769 2 H s + 14 10.144140 1 Li s 73 -7.101258 5 Li s + 131 -7.133400 7 Li s 102 4.730480 6 Li s + 16 2.611380 1 Li py 15 2.293005 1 Li px + 17 2.260918 1 Li pz 132 -1.857369 7 Li px + 76 -1.846645 5 Li pz 33 -1.326747 2 H s - Vector 30 Occ=0.000000D+00 E=-4.643601D-02 - MO Center= -7.8D-02, -1.2D+00, -9.3D-02, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.606208D-02 + MO Center= -3.8D-02, -1.2D+00, -5.2D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.218189 7 Li s 73 2.172520 5 Li s - 134 1.392096 7 Li pz 74 -1.364655 5 Li px - 76 1.127755 5 Li pz 132 -1.091667 7 Li px - 133 -1.052787 7 Li py 75 1.036091 5 Li py - 69 -0.676916 5 Li s 127 0.680229 7 Li s + 131 -1.421222 7 Li s 73 1.376058 5 Li s + 134 1.234262 7 Li pz 74 -1.206089 5 Li px + 133 -1.164481 7 Li py 75 1.151895 5 Li py + 76 1.019856 5 Li pz 132 -0.983899 7 Li px + 127 0.724029 7 Li s 69 -0.718893 5 Li s - Vector 31 Occ=0.000000D+00 E=-4.056850D-02 - MO Center= -5.0D-01, -1.0D+00, -4.8D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.038506D-02 + MO Center= -4.9D-01, -1.0D+00, -4.6D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.846253 7 Li s 73 22.875642 5 Li s - 17 6.952871 1 Li pz 15 -6.879440 1 Li px - 134 4.238855 7 Li pz 74 -4.066086 5 Li px - 133 3.791654 7 Li py 75 -3.651777 5 Li py - 127 -3.015864 7 Li s 69 2.989650 5 Li s + 131 -23.651678 7 Li s 73 22.671585 5 Li s + 17 6.814000 1 Li pz 15 -6.734167 1 Li px + 134 4.209851 7 Li pz 74 -4.033220 5 Li px + 133 3.746316 7 Li py 75 -3.603216 5 Li py + 127 -3.074440 7 Li s 69 3.044662 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.961235D-02 - MO Center= 2.7D-01, -3.9D-01, 2.2D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.922167D-02 + MO Center= 2.3D-01, -3.2D-01, 1.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.285424 1 Li s 73 -20.058213 5 Li s - 131 -18.656438 7 Li s 102 18.140902 6 Li s - 75 3.499611 5 Li py 133 3.249957 7 Li py - 76 -3.141563 5 Li pz 16 2.981287 1 Li py - 132 -2.970287 7 Li px 74 2.948688 5 Li px + 14 21.899329 1 Li s 73 -19.803952 5 Li s + 131 -18.429583 7 Li s 102 17.032672 6 Li s + 75 3.494009 5 Li py 133 3.251926 7 Li py + 76 -3.071188 5 Li pz 16 2.963313 1 Li py + 74 2.927247 5 Li px 132 -2.901148 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.300881D-02 - MO Center= -1.1D+00, -7.2D-01, -1.1D+00, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.250991D-02 + MO Center= -1.1D+00, -7.0D-01, -1.2D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.044756 1 Li s 102 -26.376604 6 Li s - 131 -9.034206 7 Li s 73 -8.714649 5 Li s - 16 6.265699 1 Li py 17 4.193627 1 Li pz - 15 4.164406 1 Li px 74 3.754157 5 Li px - 134 3.766134 7 Li pz 105 3.255470 6 Li pz + 14 43.911649 1 Li s 102 -25.185887 6 Li s + 131 -9.069810 7 Li s 73 -8.733471 5 Li s + 16 6.245567 1 Li py 17 4.051537 1 Li pz + 15 4.020792 1 Li px 74 3.713229 5 Li px + 134 3.724623 7 Li pz 104 -3.039420 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.105569D-02 - MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.064881D-02 + MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.416236 6 Li px 105 -4.390367 6 Li pz - 131 2.890341 7 Li s 73 -2.718174 5 Li s - 134 2.424269 7 Li pz 74 -2.410498 5 Li px - 17 1.455389 1 Li pz 132 1.410947 7 Li px - 15 -1.403079 1 Li px 101 1.390436 6 Li pz + 103 4.453938 6 Li px 105 -4.435605 6 Li pz + 131 3.421251 7 Li s 73 -3.259116 5 Li s + 134 2.356665 7 Li pz 74 -2.340333 5 Li px + 132 1.492138 7 Li px 76 -1.368721 5 Li pz + 101 1.357129 6 Li pz 99 -1.327898 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.762025D-02 - MO Center= 1.0D+00, -1.1D+00, 1.1D+00, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.705676D-02 + MO Center= 6.9D-01, -9.9D-01, 7.6D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.089229 1 Li s 102 -29.327308 6 Li s - 17 7.018324 1 Li pz 15 6.396678 1 Li px - 105 6.389797 6 Li pz 131 -5.865513 7 Li s - 103 5.801967 6 Li px 10 -3.464724 1 Li s - 98 2.548377 6 Li s 132 -1.688807 7 Li px + 14 33.766779 1 Li s 102 -26.047985 6 Li s + 17 6.725223 1 Li pz 131 -6.288976 7 Li s + 15 6.167182 1 Li px 105 5.826216 6 Li pz + 103 5.236654 6 Li px 10 -3.688317 1 Li s + 98 2.540675 6 Li s 104 1.944172 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.734221D-02 - MO Center= -8.2D-01, 1.6D+00, -9.2D-01, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.679817D-02 + MO Center= -8.0D-01, 1.5D+00, -8.8D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.468379 5 Li s 131 -23.731213 7 Li s - 76 5.810892 5 Li pz 132 -5.567718 7 Li px - 14 -4.318222 1 Li s 103 -3.903396 6 Li px - 15 -3.745317 1 Li px 75 -3.534108 5 Li py - 102 3.548311 6 Li s 133 3.427115 7 Li py + 73 23.527042 5 Li s 131 -22.673114 7 Li s + 76 5.789451 5 Li pz 132 -5.510373 7 Li px + 14 -4.162768 1 Li s 103 -3.764502 6 Li px + 15 -3.323668 1 Li px 75 -3.276319 5 Li py + 102 3.270366 6 Li s 134 3.237122 7 Li pz - Vector 37 Occ=0.000000D+00 E=-2.436433D-02 - MO Center= 6.4D-01, -1.0D+00, 7.4D-01, r^2= 6.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.370964D-02 + MO Center= 9.8D-01, -9.6D-01, 1.1D+00, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.835855 6 Li s 73 -11.016892 5 Li s - 131 -10.443956 7 Li s 103 -4.699048 6 Li px - 105 -4.688422 6 Li pz 127 -3.978611 7 Li s - 14 -3.818166 1 Li s 69 -3.812179 5 Li s - 104 3.427938 6 Li py 33 2.622761 2 H s + 102 22.698451 6 Li s 73 -11.660175 5 Li s + 131 -10.897802 7 Li s 103 -4.292526 6 Li px + 105 -4.289158 6 Li pz 127 -4.253927 7 Li s + 69 -4.054483 5 Li s 104 3.174443 6 Li py + 10 2.889374 1 Li s 33 2.492918 2 H s - Vector 38 Occ=0.000000D+00 E=-2.246085D-02 - MO Center= -8.2D-01, 9.0D-01, 5.2D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.207018D-02 + MO Center= -7.1D-01, 9.1D-02, 7.4D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.321060 1 Li s 102 -20.145361 6 Li s - 73 -16.211923 5 Li s 131 10.961567 7 Li s - 15 9.053638 1 Li px 127 -4.760370 7 Li s - 10 4.320681 1 Li s 13 3.497380 1 Li pz - 75 3.497257 5 Li py 74 3.412286 5 Li px + 14 48.834116 1 Li s 102 -38.844020 6 Li s + 73 -15.661183 5 Li s 15 10.531583 1 Li px + 10 7.067067 1 Li s 103 6.246225 6 Li px + 105 5.834279 6 Li pz 131 5.521433 7 Li s + 98 -5.034048 6 Li s 13 3.856713 1 Li pz - Vector 39 Occ=0.000000D+00 E=-2.240442D-02 - MO Center= 5.9D-01, -1.4D-01, -8.2D-01, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.204136D-02 + MO Center= 7.1D-01, 4.5D-01, -8.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 53.445576 1 Li s 102 -41.303053 6 Li s - 131 -12.734704 7 Li s 17 9.615657 1 Li pz - 10 9.295232 1 Li s 105 6.356213 6 Li pz - 103 6.280126 6 Li px 98 -5.309986 6 Li s - 15 4.097021 1 Li px 69 -4.027745 5 Li s + 14 41.707777 1 Li s 102 -32.322623 6 Li s + 131 -17.404598 7 Li s 17 10.409359 1 Li pz + 73 7.901942 5 Li s 10 6.163844 1 Li s + 105 5.181622 6 Li pz 103 4.807993 6 Li px + 98 -4.462277 6 Li s 69 -4.213463 5 Li s - Vector 40 Occ=0.000000D+00 E=-2.099279D-02 - MO Center= 3.4D-01, -1.6D+00, 4.0D-01, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-2.056342D-02 + MO Center= 2.2D-01, -1.6D+00, 2.8D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.945145 1 Li s 131 -12.091742 7 Li s - 73 -11.941750 5 Li s 98 -6.566306 6 Li s - 16 4.257552 1 Li py 10 -2.755687 1 Li s - 53 2.650312 4 H s 134 2.639697 7 Li pz - 33 2.610659 2 H s 74 2.578302 5 Li px + 14 15.020509 1 Li s 73 -11.258720 5 Li s + 131 -11.292460 7 Li s 102 7.470710 6 Li s + 98 -5.457270 6 Li s 10 -4.356998 1 Li s + 16 3.690306 1 Li py 53 2.743754 4 H s + 33 2.709279 2 H s 134 2.351104 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.051421D-02 - MO Center= -4.6D-01, -3.0D-01, -4.3D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.018362D-02 + MO Center= -4.5D-01, -2.9D-01, -4.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.725793 6 Li s 14 17.178759 1 Li s - 98 -6.452661 6 Li s 15 3.113424 1 Li px - 17 3.067214 1 Li pz 43 -2.913215 3 H s - 103 2.507670 6 Li px 105 2.439472 6 Li pz - 99 2.031730 6 Li px 101 2.005338 6 Li pz + 102 -17.186334 6 Li s 14 16.395565 1 Li s + 98 -6.463330 6 Li s 15 2.993806 1 Li px + 17 2.949758 1 Li pz 43 -2.894969 3 H s + 103 2.253626 6 Li px 105 2.190098 6 Li pz + 127 2.136355 7 Li s 33 2.105495 2 H s - Vector 42 Occ=0.000000D+00 E=-9.861127D-04 - MO Center= 1.6D-01, 1.2D+00, 1.8D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E=-1.014735D-03 + MO Center= 1.9D-01, 1.2D+00, 2.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.109334 1 Li s 73 -15.140023 5 Li s - 131 -15.072781 7 Li s 102 7.553266 6 Li s - 10 5.749045 1 Li s 69 -3.957848 5 Li s - 127 -3.939081 7 Li s 16 3.521073 1 Li py - 76 -2.523156 5 Li pz 132 -2.514383 7 Li px + 14 23.928288 1 Li s 73 -15.325820 5 Li s + 131 -15.284125 7 Li s 102 7.133534 6 Li s + 10 5.651152 1 Li s 69 -3.875008 5 Li s + 127 -3.855516 7 Li s 16 3.586226 1 Li py + 76 -2.555413 5 Li pz 132 -2.548731 7 Li px - Vector 43 Occ=0.000000D+00 E= 1.473346D-03 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 1.755481D-03 + MO Center= -2.5D-01, -1.4D+00, -2.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.740139 7 Li s 73 8.613249 5 Li s - 17 4.195779 1 Li pz 15 -4.097574 1 Li px - 133 1.598724 7 Li py 75 -1.588044 5 Li py - 33 -1.558736 2 H s 53 1.541255 4 H s - 101 1.453526 6 Li pz 99 -1.438863 6 Li px + 131 -8.447873 7 Li s 73 8.354383 5 Li s + 17 4.099076 1 Li pz 15 -4.002713 1 Li px + 33 -1.547201 2 H s 75 -1.541446 5 Li py + 133 1.547766 7 Li py 53 1.531798 4 H s + 101 1.449596 6 Li pz 99 -1.436428 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.823832D-03 - MO Center= -5.6D-01, 4.6D-02, -5.7D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 5.243932D-03 + MO Center= -5.7D-01, 8.5D-02, -5.7D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.856201 1 Li s 73 -9.236264 5 Li s - 131 -9.161647 7 Li s 10 -2.982972 1 Li s - 15 2.209344 1 Li px 17 2.176913 1 Li pz - 75 2.115504 5 Li py 133 2.100471 7 Li py - 76 -1.965548 5 Li pz 69 1.947735 5 Li s + 14 17.629751 1 Li s 73 -9.046677 5 Li s + 131 -8.984799 7 Li s 10 -3.016390 1 Li s + 15 2.175279 1 Li px 17 2.148318 1 Li pz + 75 2.110149 5 Li py 133 2.098508 7 Li py + 69 1.983966 5 Li s 127 1.942602 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.378206D-02 - MO Center= -7.8D-01, -9.4D-01, -8.0D-01, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.416612D-02 + MO Center= -7.7D-01, -9.2D-01, -7.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.396492 5 Li s 131 -7.333871 7 Li s - 33 -4.464523 2 H s 53 4.333639 4 H s - 75 -1.724322 5 Li py 133 1.710972 7 Li py - 13 1.505245 1 Li pz 105 1.373535 6 Li pz - 103 -1.344257 6 Li px 11 -1.253581 1 Li px + 73 7.608901 5 Li s 131 -7.527724 7 Li s + 33 -4.560821 2 H s 53 4.410745 4 H s + 75 -1.777164 5 Li py 133 1.763257 7 Li py + 13 1.495373 1 Li pz 105 1.365282 6 Li pz + 103 -1.326537 6 Li px 128 -1.251061 7 Li px - Vector 46 Occ=0.000000D+00 E= 1.584177D-02 - MO Center= -3.6D-02, -3.6D-01, -3.5D-01, r^2= 3.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.606152D-02 + MO Center= -8.9D-02, -4.8D-01, -2.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.674706 6 Li s 73 -7.850648 5 Li s - 10 -6.712489 1 Li s 14 -6.723255 1 Li s - 131 5.579075 7 Li s 33 4.477191 2 H s - 69 4.392992 5 Li s 53 -2.515417 4 H s - 13 -2.352965 1 Li pz 76 -2.165824 5 Li pz + 102 12.861009 6 Li s 14 -10.051995 1 Li s + 10 -9.619761 1 Li s 69 3.870758 5 Li s + 73 -3.467546 5 Li s 13 -3.089952 1 Li pz + 11 -3.049868 1 Li px 12 -2.683923 1 Li py + 127 2.583362 7 Li s 33 2.437551 2 H s - Vector 47 Occ=0.000000D+00 E= 1.594513D-02 - MO Center= -3.4D-01, -4.3D-01, -2.8D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.630137D-02 + MO Center= -2.8D-01, -3.4D-01, -1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.893245 6 Li s 14 -7.951283 1 Li s - 131 -7.839040 7 Li s 10 -7.302932 1 Li s - 73 5.524456 5 Li s 127 4.561355 7 Li s - 53 4.438896 4 H s 11 -2.609901 1 Li px - 33 -2.438960 2 H s 132 -2.202735 7 Li px + 131 -9.966095 7 Li s 73 9.318707 5 Li s + 53 5.245067 4 H s 33 -4.650586 2 H s + 127 3.750429 7 Li s 102 3.370170 6 Li s + 14 -2.838355 1 Li s 10 -2.274302 1 Li s + 69 -2.111017 5 Li s 132 -2.091028 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.247661D-02 - MO Center= -4.7D-01, -4.8D-01, -4.7D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 2.241387D-02 + MO Center= -4.4D-01, -4.9D-01, -4.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.971051 1 Li s 73 -9.268843 5 Li s - 131 -9.174537 7 Li s 98 -7.249101 6 Li s - 127 -4.850500 7 Li s 69 -4.800826 5 Li s - 102 4.220637 6 Li s 53 3.404058 4 H s - 16 3.365626 1 Li py 33 3.344477 2 H s + 14 17.235304 1 Li s 73 -9.445537 5 Li s + 131 -9.359295 7 Li s 98 -7.508749 6 Li s + 127 -4.924316 7 Li s 69 -4.877709 5 Li s + 102 4.352955 6 Li s 53 3.506799 4 H s + 16 3.441167 1 Li py 33 3.448131 2 H s - Vector 49 Occ=0.000000D+00 E= 2.831391D-02 - MO Center= -4.0D-02, -8.6D-01, 1.8D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.842157D-02 + MO Center= -5.3D-02, -8.0D-01, 3.8D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.007756 6 Li s 98 -14.531940 6 Li s - 131 -8.172677 7 Li s 73 -7.742617 5 Li s - 10 4.908192 1 Li s 43 -3.905389 3 H s - 33 3.651626 2 H s 53 3.538877 4 H s - 150 3.321415 8 H s 99 3.115257 6 Li px + 102 16.064664 6 Li s 98 -14.446077 6 Li s + 131 -7.940028 7 Li s 73 -7.537062 5 Li s + 10 4.786749 1 Li s 43 -3.988288 3 H s + 33 3.546298 2 H s 53 3.426966 4 H s + 150 3.370668 8 H s 99 3.097848 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.946156D-02 - MO Center= 6.8D-01, -9.4D-01, 5.5D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.972359D-02 + MO Center= 6.9D-01, -9.5D-01, 5.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.662445 7 Li s 73 10.605612 5 Li s - 69 -3.330804 5 Li s 105 3.122178 6 Li pz - 127 3.119418 7 Li s 103 -2.985004 6 Li px - 76 2.191628 5 Li pz 132 -2.181436 7 Li px - 101 -2.162669 6 Li pz 75 -2.066226 5 Li py + 131 -10.692473 7 Li s 73 10.616703 5 Li s + 69 -3.296501 5 Li s 105 3.128910 6 Li pz + 127 3.083813 7 Li s 103 -2.993236 6 Li px + 76 2.183844 5 Li pz 101 -2.164737 6 Li pz + 132 -2.173349 7 Li px 75 -2.080332 5 Li py - Vector 51 Occ=0.000000D+00 E= 3.535296D-02 - MO Center= -6.5D-01, -6.3D-01, -5.1D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.551909D-02 + MO Center= -6.8D-01, -6.4D-01, -5.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.425103 1 Li s 131 -8.955353 7 Li s - 102 -8.250514 6 Li s 10 -8.160339 1 Li s - 73 -7.620338 5 Li s 33 5.541211 2 H s - 53 5.433446 4 H s 16 2.779506 1 Li py - 98 2.608607 6 Li s 17 2.404351 1 Li pz + 14 25.886185 1 Li s 131 -9.414710 7 Li s + 10 -8.148320 1 Li s 73 -7.996917 5 Li s + 102 -7.845011 6 Li s 33 5.651991 2 H s + 53 5.527057 4 H s 16 2.874175 1 Li py + 17 2.440750 1 Li pz 98 2.276629 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.622601D-02 - MO Center= -6.2D-01, 1.7D-01, -8.2D-01, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.643056D-02 + MO Center= -6.1D-01, 1.6D-01, -8.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.306695 5 Li s 131 -18.052838 7 Li s - 17 4.491239 1 Li pz 15 -4.463520 1 Li px - 53 -3.462994 4 H s 74 -3.190414 5 Li px - 134 3.144963 7 Li pz 33 2.949954 2 H s - 127 2.926413 7 Li s 69 -2.631878 5 Li s + 73 18.005584 5 Li s 131 -17.746914 7 Li s + 17 4.418734 1 Li pz 15 -4.392085 1 Li px + 53 -3.606960 4 H s 74 -3.160463 5 Li px + 134 3.104624 7 Li pz 33 3.027946 2 H s + 127 2.882182 7 Li s 69 -2.540276 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.851596D-02 - MO Center= 1.8D-01, -6.6D-01, 2.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.844968D-02 + MO Center= 1.8D-01, -5.8D-01, 2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.887198 1 Li s 73 -7.175962 5 Li s - 131 -5.998314 7 Li s 98 -3.010011 6 Li s - 69 2.703602 5 Li s 127 2.559847 7 Li s - 102 -2.309877 6 Li s 100 -2.010954 6 Li py - 15 1.981849 1 Li px 104 1.894032 6 Li py + 14 14.699575 1 Li s 73 -7.118951 5 Li s + 131 -5.683715 7 Li s 98 -3.188949 6 Li s + 69 2.710224 5 Li s 127 2.530341 7 Li s + 100 -2.009929 6 Li py 104 1.923421 6 Li py + 15 1.871933 1 Li px 150 -1.662262 8 H s - Vector 54 Occ=0.000000D+00 E= 5.203248D-02 - MO Center= -5.8D-01, -8.2D-01, -5.8D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.234662D-02 + MO Center= -5.8D-01, -8.5D-01, -5.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.908495 1 Li s 10 -12.984610 1 Li s - 102 -12.924410 6 Li s 131 -7.273903 7 Li s - 73 -7.004331 5 Li s 98 5.132574 6 Li s - 127 4.449950 7 Li s 69 4.386912 5 Li s - 15 3.320669 1 Li px 17 3.327452 1 Li pz + 14 30.141546 1 Li s 102 -15.885586 6 Li s + 10 -12.413864 1 Li s 131 -6.932060 7 Li s + 73 -6.608406 5 Li s 98 5.398741 6 Li s + 127 3.996270 7 Li s 69 3.915815 5 Li s + 15 3.751660 1 Li px 17 3.759331 1 Li pz - Vector 55 Occ=0.000000D+00 E= 5.467100D-02 - MO Center= -9.6D-01, -3.0D-01, -1.0D+00, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.493443D-02 + MO Center= -9.4D-01, -2.8D-01, -9.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.493028 6 Li s 14 18.055686 1 Li s - 10 6.628349 1 Li s 69 -6.234559 5 Li s - 127 -5.990745 7 Li s 12 3.841594 1 Li py - 17 3.693978 1 Li pz 15 3.625786 1 Li px - 105 3.246282 6 Li pz 103 3.219885 6 Li px + 102 18.465324 6 Li s 14 -15.531175 1 Li s + 10 -7.800306 1 Li s 69 6.645049 5 Li s + 127 6.399199 7 Li s 12 -3.955130 1 Li py + 17 -3.408127 1 Li pz 15 -3.341269 1 Li px + 105 -3.086638 6 Li pz 103 -3.056237 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.866748D-02 - MO Center= -8.6D-02, -7.6D-01, -1.6D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.870030D-02 + MO Center= -1.1D-01, -7.6D-01, -4.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.137264 7 Li s 73 7.991872 5 Li s - 33 -4.166606 2 H s 53 3.758060 4 H s - 127 2.299884 7 Li s 132 -2.177251 7 Li px - 76 2.141240 5 Li pz 69 -1.803180 5 Li s - 13 1.370931 1 Li pz 32 1.338492 2 H s + 131 -8.121714 7 Li s 73 7.936066 5 Li s + 33 -4.125207 2 H s 53 3.679953 4 H s + 127 2.314117 7 Li s 132 -2.200202 7 Li px + 76 2.157550 5 Li pz 69 -1.783542 5 Li s + 13 1.380847 1 Li pz 32 1.337906 2 H s - Vector 57 Occ=0.000000D+00 E= 6.320681D-02 - MO Center= -5.8D-01, -4.3D-01, -5.7D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.323194D-02 + MO Center= -5.7D-01, -4.2D-01, -5.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.775522 7 Li s 73 7.672994 5 Li s - 69 -5.318845 5 Li s 127 5.327937 7 Li s - 15 -3.008219 1 Li px 33 -3.003767 2 H s - 53 3.018578 4 H s 17 2.920401 1 Li pz - 13 -2.536765 1 Li pz 11 2.462620 1 Li px + 131 -7.896881 7 Li s 73 7.783404 5 Li s + 69 -5.355733 5 Li s 127 5.370786 7 Li s + 33 -3.106513 2 H s 53 3.094997 4 H s + 15 -3.014714 1 Li px 17 2.922054 1 Li pz + 13 -2.513351 1 Li pz 11 2.438042 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.763600D-02 - MO Center= 2.2D-01, 5.9D-01, 2.3D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 6.748398D-02 + MO Center= 1.8D-01, 4.9D-01, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.133444 6 Li s 14 -14.689636 1 Li s - 43 4.691078 3 H s 150 -4.287909 8 H s - 73 -3.837844 5 Li s 131 -3.378604 7 Li s - 103 -3.337148 6 Li px 105 -3.295781 6 Li pz - 98 2.652301 6 Li s 53 -2.201690 4 H s + 102 22.352651 6 Li s 14 -14.834701 1 Li s + 43 4.575860 3 H s 150 -4.183016 8 H s + 73 -3.881562 5 Li s 131 -3.391520 7 Li s + 103 -3.371656 6 Li px 105 -3.330489 6 Li pz + 98 2.656727 6 Li s 104 2.061598 6 Li py - Vector 59 Occ=0.000000D+00 E= 7.116213D-02 - MO Center= -3.6D-01, -8.4D-01, -3.6D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.226438D-02 + MO Center= -3.4D-01, -8.4D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.582088 1 Li s 102 -12.456611 6 Li s - 53 -7.431669 4 H s 33 -7.340889 2 H s - 98 4.087990 6 Li s 103 2.069485 6 Li px - 105 2.036576 6 Li pz 127 1.814093 7 Li s - 10 1.788799 1 Li s 69 1.758522 5 Li s + 14 14.136720 1 Li s 102 -11.879390 6 Li s + 53 -7.527919 4 H s 33 -7.423246 2 H s + 98 4.188175 6 Li s 10 2.161027 1 Li s + 103 1.986010 6 Li px 105 1.954789 6 Li pz + 11 1.614809 1 Li px 127 1.563334 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.337549D-02 - MO Center= 2.4D-01, -7.3D-01, 2.3D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.322596D-02 + MO Center= 2.4D-01, -7.3D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.175549 1 Li s 98 -6.976504 6 Li s - 102 -6.396669 6 Li s 131 -4.512453 7 Li s - 73 -4.465565 5 Li s 10 4.021189 1 Li s - 53 2.504705 4 H s 33 2.476285 2 H s - 99 2.337679 6 Li px 101 2.315681 6 Li pz + 14 16.057517 1 Li s 98 -6.967659 6 Li s + 102 -6.262254 6 Li s 131 -4.522442 7 Li s + 73 -4.474401 5 Li s 10 3.839351 1 Li s + 53 2.526596 4 H s 33 2.495574 2 H s + 99 2.333055 6 Li px 101 2.311313 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.185876D-01 - MO Center= -1.7D-01, -3.4D-01, -1.9D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.186493D-01 + MO Center= -1.7D-01, -3.6D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.836310 1 Li s 102 -2.545840 6 Li s - 94 -0.808201 6 Li s 85 -0.782546 5 Li dxz - 143 -0.784274 7 Li dxz 32 0.719131 2 H s - 52 0.699686 4 H s 65 -0.668151 5 Li s - 123 -0.667392 7 Li s 128 0.637895 7 Li px + 14 3.029879 1 Li s 102 -2.646718 6 Li s + 94 -0.850714 6 Li s 85 -0.780732 5 Li dxz + 143 -0.782703 7 Li dxz 32 0.736518 2 H s + 52 0.718919 4 H s 65 -0.684981 5 Li s + 123 -0.683361 7 Li s 128 0.627695 7 Li px - Vector 62 Occ=0.000000D+00 E= 1.249558D-01 - MO Center= -3.3D-01, 1.2D-01, -3.3D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.252297D-01 + MO Center= -3.2D-01, 1.4D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.796415 4 H s 32 0.766756 2 H s - 142 -0.474131 7 Li dxy 87 0.467001 5 Li dyz - 83 -0.435291 5 Li dxx 146 0.425100 7 Li dzz - 143 0.395151 7 Li dxz 13 0.380823 1 Li pz - 11 -0.370191 1 Li px 85 -0.352441 5 Li dxz + 52 -0.780662 4 H s 32 0.750593 2 H s + 142 -0.486434 7 Li dxy 87 0.480882 5 Li dyz + 83 -0.427339 5 Li dxx 146 0.415470 7 Li dzz + 143 0.403329 7 Li dxz 13 0.368835 1 Li pz + 85 -0.362756 5 Li dxz 11 -0.356061 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.276449D-01 + Vector 63 Occ=0.000000D+00 E= 1.276799D-01 MO Center= -4.6D-01, -5.3D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.445403 1 Li s 98 -2.050182 6 Li s - 127 -1.845997 7 Li s 69 -1.817862 5 Li s - 33 1.346224 2 H s 53 1.163511 4 H s - 11 1.033597 1 Li px 43 1.004934 3 H s - 6 -0.990922 1 Li s 13 0.987374 1 Li pz + 10 4.332507 1 Li s 98 -1.975094 6 Li s + 127 -1.793450 7 Li s 69 -1.763122 5 Li s + 33 1.323872 2 H s 53 1.134734 4 H s + 11 1.016412 1 Li px 43 1.005833 3 H s + 6 -0.978238 1 Li s 13 0.968834 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.387235D-01 - MO Center= 1.4D-01, -7.0D-01, 1.2D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.387777D-01 + MO Center= 1.5D-01, -7.1D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.401855 4 H s 33 4.373734 2 H s - 131 1.227235 7 Li s 73 -1.210939 5 Li s - 69 0.927125 5 Li s 127 -0.868629 7 Li s - 116 0.735475 6 Li dyz 113 -0.719779 6 Li dxy - 52 0.702524 4 H s 32 -0.677477 2 H s + 53 -4.488740 4 H s 33 4.461331 2 H s + 131 1.275489 7 Li s 73 -1.259225 5 Li s + 69 0.971720 5 Li s 127 -0.914383 7 Li s + 116 0.741943 6 Li dyz 113 -0.725990 6 Li dxy + 52 0.706004 4 H s 32 -0.680022 2 H s - Vector 65 Occ=0.000000D+00 E= 1.686321D-01 - MO Center= -6.1D-02, -4.6D-01, -1.8D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.687519D-01 + MO Center= -6.2D-02, -4.5D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.285482 2 H s 53 -2.209729 4 H s - 73 -0.846660 5 Li s 131 0.764594 7 Li s - 84 -0.695051 5 Li dxy 145 0.686525 7 Li dyz - 142 0.617758 7 Li dxy 87 -0.604478 5 Li dyz - 144 -0.575611 7 Li dyy 86 0.550066 5 Li dyy + 33 2.374006 2 H s 53 -2.295741 4 H s + 73 -0.873904 5 Li s 131 0.791884 7 Li s + 84 -0.703235 5 Li dxy 145 0.694022 7 Li dyz + 142 0.620150 7 Li dxy 87 -0.606325 5 Li dyz + 144 -0.572833 7 Li dyy 86 0.547142 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.734288D-01 - MO Center= -2.9D-02, -5.9D-01, -7.6D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.738368D-01 + MO Center= -3.1D-02, -5.9D-01, -7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.708412 1 Li s 14 3.459717 1 Li s - 69 -2.569161 5 Li s 127 -2.569666 7 Li s - 53 2.520196 4 H s 131 -2.520912 7 Li s - 33 2.463150 2 H s 73 -2.455224 5 Li s - 98 -1.818946 6 Li s 102 1.789712 6 Li s + 10 4.657252 1 Li s 14 3.563378 1 Li s + 53 2.662350 4 H s 33 2.606269 2 H s + 69 -2.607406 5 Li s 127 -2.606858 7 Li s + 131 -2.584273 7 Li s 73 -2.518979 5 Li s + 98 -1.925910 6 Li s 102 1.830816 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.898471D-01 - MO Center= -3.7D-01, 1.2D-01, -3.8D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.906658D-01 + MO Center= -3.8D-01, 1.3D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.597794 5 Li s 131 -2.543322 7 Li s - 33 -2.278421 2 H s 53 2.220067 4 H s - 85 -0.989984 5 Li dxz 143 0.975641 7 Li dxz - 15 -0.754141 1 Li px 17 0.751482 1 Li pz - 123 0.670293 7 Li s 65 -0.663854 5 Li s + 73 2.669128 5 Li s 131 -2.612338 7 Li s + 33 -2.391333 2 H s 53 2.329393 4 H s + 85 -0.983910 5 Li dxz 143 0.968540 7 Li dxz + 15 -0.749954 1 Li px 17 0.745728 1 Li pz + 123 0.695369 7 Li s 65 -0.688113 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.029345D-01 - MO Center= -2.3D-01, -6.4D-01, -2.5D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.028491D-01 + MO Center= -2.1D-01, -6.5D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.856586 2 H s 53 -2.732545 4 H s - 84 -0.940041 5 Li dxy 145 0.941804 7 Li dyz - 69 -0.856431 5 Li s 127 0.821062 7 Li s - 9 -0.797274 1 Li pz 101 -0.794727 6 Li pz - 99 0.772624 6 Li px 7 0.766127 1 Li px + 33 3.036187 2 H s 53 -2.906660 4 H s + 84 -0.932123 5 Li dxy 145 0.932979 7 Li dyz + 9 -0.805307 1 Li pz 69 -0.807318 5 Li s + 101 -0.803408 6 Li pz 99 0.781795 6 Li px + 7 0.772196 1 Li px 127 0.768766 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.135049D-01 - MO Center= -2.6D-01, -8.3D-01, -2.4D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.144401D-01 + MO Center= -2.1D-01, -8.7D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.236728 1 Li s 10 4.161529 1 Li s - 69 -2.507704 5 Li s 127 -2.519718 7 Li s - 53 2.055848 4 H s 33 1.987873 2 H s - 102 -1.571085 6 Li s 98 -1.325159 6 Li s - 131 -1.299070 7 Li s 11 1.266094 1 Li px + 14 4.335455 1 Li s 10 4.059043 1 Li s + 69 -2.649575 5 Li s 127 -2.659537 7 Li s + 53 2.452775 4 H s 33 2.364883 2 H s + 98 -1.551246 6 Li s 131 -1.445497 7 Li s + 73 -1.353202 5 Li s 102 -1.340287 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.163183D-01 - MO Center= -4.0D-02, -8.2D-01, -2.6D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.162936D-01 + MO Center= -7.0D-02, -7.8D-01, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.172189 4 H s 33 3.080379 2 H s - 102 2.220833 6 Li s 94 -1.887503 6 Li s - 98 -1.601252 6 Li s 127 -1.397209 7 Li s - 69 -1.386101 5 Li s 131 -1.297615 7 Li s - 73 -1.273202 5 Li s 95 1.260375 6 Li px + 53 3.191666 4 H s 33 3.097900 2 H s + 102 2.322477 6 Li s 94 -1.942177 6 Li s + 98 -1.587755 6 Li s 95 1.297246 6 Li px + 97 1.299294 6 Li pz 127 -1.271822 7 Li s + 69 -1.262409 5 Li s 131 -1.258287 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.248144D-01 - MO Center= 2.9D-01, -9.5D-01, 2.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.247754D-01 + MO Center= 2.9D-01, -9.5D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.926123 6 Li s 102 -3.409347 6 Li s - 73 1.979944 5 Li s 33 -1.962352 2 H s - 131 1.724167 7 Li s 53 -1.614311 4 H s - 69 -1.511489 5 Li s 127 -1.347802 7 Li s - 99 -1.070056 6 Li px 101 -1.065317 6 Li pz + 98 4.942049 6 Li s 102 -3.462709 6 Li s + 33 -2.026241 2 H s 73 1.962516 5 Li s + 131 1.719318 7 Li s 53 -1.688449 4 H s + 69 -1.516595 5 Li s 127 -1.357131 7 Li s + 99 -1.063959 6 Li px 101 -1.058493 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.288904D-01 + Vector 72 Occ=0.000000D+00 E= 2.292217D-01 MO Center= -8.1D-01, -1.3D+00, -7.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.540112 4 H s 33 -2.294014 2 H s - 131 -2.083885 7 Li s 52 1.893182 4 H s - 73 1.885853 5 Li s 32 -1.809652 2 H s - 29 1.286984 1 Li dzz 24 -1.279714 1 Li dxx - 127 1.276124 7 Li s 69 -1.118197 5 Li s + 53 2.632206 4 H s 33 -2.390850 2 H s + 131 -2.109668 7 Li s 52 1.918986 4 H s + 73 1.928015 5 Li s 32 -1.830770 2 H s + 127 1.319434 7 Li s 29 1.295443 1 Li dzz + 24 -1.287969 1 Li dxx 69 -1.170355 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.500078D-01 - MO Center= 9.8D-02, -8.5D-01, 1.0D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.501437D-01 + MO Center= 1.0D-01, -8.5D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.380311 1 Li s 98 -4.378873 6 Li s - 33 4.319342 2 H s 53 4.279406 4 H s - 10 -3.561115 1 Li s 73 -2.526486 5 Li s - 131 -2.428980 7 Li s 32 2.102716 2 H s - 52 2.027838 4 H s 6 -1.851218 1 Li s + 14 6.466995 1 Li s 98 -4.449291 6 Li s + 33 4.420889 2 H s 53 4.378679 4 H s + 10 -3.594042 1 Li s 73 -2.584734 5 Li s + 131 -2.484259 7 Li s 32 2.137041 2 H s + 52 2.059491 4 H s 6 -1.888503 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.622141D-01 - MO Center= 3.1D-01, -6.4D-01, 2.4D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.620766D-01 + MO Center= 3.1D-01, -6.2D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.668203 5 Li s 127 -2.645555 7 Li s - 53 -2.285643 4 H s 131 2.095746 7 Li s - 33 2.009482 2 H s 73 -1.952776 5 Li s - 87 -1.354388 5 Li dyz 52 -1.309716 4 H s - 142 1.301075 7 Li dxy 32 1.171997 2 H s + 69 2.700305 5 Li s 127 -2.675224 7 Li s + 53 -2.360033 4 H s 131 2.139826 7 Li s + 33 2.061469 2 H s 73 -1.986833 5 Li s + 87 -1.363772 5 Li dyz 52 -1.338206 4 H s + 142 1.305643 7 Li dxy 32 1.186931 2 H s - Vector 75 Occ=0.000000D+00 E= 2.774426D-01 - MO Center= -4.1D-01, -1.0D+00, -3.8D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.769625D-01 + MO Center= -3.9D-01, -1.0D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -4.480905 1 Li s 10 4.200839 1 Li s - 98 -2.448457 6 Li s 73 2.347801 5 Li s - 131 2.239816 7 Li s 32 -2.216346 2 H s - 52 -2.137046 4 H s 33 -1.944516 2 H s - 53 -1.895900 4 H s 27 -1.274417 1 Li dyy + 10 4.382883 1 Li s 14 -4.106178 1 Li s + 98 -2.416683 6 Li s 32 -2.312370 2 H s + 73 2.302364 5 Li s 52 -2.226414 4 H s + 131 2.182277 7 Li s 33 -2.142615 2 H s + 53 -2.086098 4 H s 27 -1.267714 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.803839D-01 - MO Center= -3.0D-01, -7.2D-01, -2.7D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.805797D-01 + MO Center= -3.4D-01, -7.1D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.721719 1 Li s 102 -4.632707 6 Li s - 10 4.144416 1 Li s 33 -2.633782 2 H s - 53 -2.539586 4 H s 32 -2.175896 2 H s - 52 -2.058687 4 H s 94 1.744268 6 Li s - 123 1.507066 7 Li s 65 1.423632 5 Li s + 14 6.826701 1 Li s 102 -4.625524 6 Li s + 10 4.085161 1 Li s 33 -2.608367 2 H s + 53 -2.507752 4 H s 32 -2.146273 2 H s + 52 -2.027102 4 H s 94 1.769968 6 Li s + 123 1.512415 7 Li s 65 1.427289 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.136882D-01 - MO Center= 7.7D-02, -3.5D-01, 1.0D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.138757D-01 + MO Center= 1.3D-01, -3.7D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.113013 1 Li s 102 -6.675583 6 Li s - 10 -5.458079 1 Li s 94 4.350133 6 Li s - 98 3.947744 6 Li s 95 -3.027041 6 Li px - 97 -2.970804 6 Li pz 32 -2.725079 2 H s - 52 -2.634513 4 H s 127 2.442192 7 Li s + 14 7.505135 1 Li s 102 -7.142534 6 Li s + 10 -5.447608 1 Li s 94 4.524819 6 Li s + 98 4.066371 6 Li s 95 -3.135964 6 Li px + 97 -3.104445 6 Li pz 32 -2.753154 2 H s + 52 -2.709077 4 H s 127 2.410158 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.176619D-01 - MO Center= 1.7D-01, -6.8D-01, 1.7D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.170302D-01 + MO Center= 1.7D-01, -6.9D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.811361 4 H s 32 5.733142 2 H s - 131 4.409561 7 Li s 73 -4.313278 5 Li s - 53 -4.136722 4 H s 33 4.031784 2 H s - 97 -3.273195 6 Li pz 95 3.025366 6 Li px - 123 -2.651502 7 Li s 65 2.611255 5 Li s + 52 -5.878510 4 H s 32 5.824661 2 H s + 131 4.439866 7 Li s 53 -4.391042 4 H s + 73 -4.337302 5 Li s 33 4.286487 2 H s + 97 -3.315431 6 Li pz 95 3.099872 6 Li px + 123 -2.687067 7 Li s 65 2.626670 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.289690D-01 - MO Center= 2.1D-01, -5.6D-01, 1.9D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.296251D-01 + MO Center= 1.7D-01, -5.4D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.611748 6 Li s 14 -10.174495 1 Li s - 94 -3.753196 6 Li s 95 3.205520 6 Li px - 97 3.039082 6 Li pz 98 -2.855282 6 Li s - 7 2.818418 1 Li px 9 2.767361 1 Li pz - 26 2.572999 1 Li dxz 114 -2.318470 6 Li dxz + 102 13.509623 6 Li s 14 -10.034270 1 Li s + 94 -3.585779 6 Li s 95 3.096646 6 Li px + 97 2.934428 6 Li pz 98 -2.780062 6 Li s + 7 2.757537 1 Li px 9 2.705311 1 Li pz + 26 2.582449 1 Li dxz 114 -2.288411 6 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.447001D-01 - MO Center= -6.9D-02, 8.4D-01, -8.4D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.451904D-01 + MO Center= -6.8D-02, 8.6D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.806896 1 Li s 102 -3.799356 6 Li s - 26 -1.656712 1 Li dxz 98 1.372863 6 Li s - 32 1.333854 2 H s 52 1.296741 4 H s - 73 -1.176699 5 Li s 149 -1.175753 8 H s - 131 -1.023476 7 Li s 42 -0.914746 3 H s + 14 5.852633 1 Li s 102 -3.652018 6 Li s + 26 -1.633027 1 Li dxz 32 1.319747 2 H s + 73 -1.312077 5 Li s 52 1.291285 4 H s + 98 1.285474 6 Li s 149 -1.185649 8 H s + 131 -1.067080 7 Li s 127 -0.971394 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.484108D-01 - MO Center= -6.8D-01, -3.2D-01, -6.6D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.478578D-01 + MO Center= -6.7D-01, -3.0D-01, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.396853 5 Li s 131 -4.371355 7 Li s - 69 -2.549414 5 Li s 127 2.520975 7 Li s - 65 -1.920676 5 Li s 123 1.913957 7 Li s - 25 1.670299 1 Li dxy 28 -1.666561 1 Li dyz - 7 1.280554 1 Li px 9 -1.271106 1 Li pz + 73 4.377810 5 Li s 131 -4.376135 7 Li s + 69 -2.543141 5 Li s 127 2.492728 7 Li s + 65 -1.922883 5 Li s 123 1.900556 7 Li s + 25 1.674494 1 Li dxy 28 -1.663802 1 Li dyz + 7 1.276779 1 Li px 9 -1.282971 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.647522D-01 - MO Center= -5.9D-01, 3.8D-01, -2.1D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.653500D-01 + MO Center= -6.5D-01, 3.7D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.445677 1 Li s 102 -7.162074 6 Li s - 123 -2.832572 7 Li s 65 -2.674076 5 Li s - 98 1.924141 6 Li s 127 -1.866463 7 Li s - 69 -1.856191 5 Li s 6 -1.482106 1 Li s - 144 1.351638 7 Li dyy 86 1.220373 5 Li dyy + 14 8.390026 1 Li s 102 -7.147559 6 Li s + 123 -2.831672 7 Li s 65 -2.588237 5 Li s + 98 1.934780 6 Li s 127 -1.861370 7 Li s + 69 -1.831123 5 Li s 6 -1.472471 1 Li s + 144 1.374994 7 Li dyy 141 1.211790 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.672754D-01 - MO Center= 8.2D-02, 3.2D-01, -2.7D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.671474D-01 + MO Center= 1.4D-01, 3.2D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.202656 7 Li s 73 5.143754 5 Li s - 65 -1.797969 5 Li s 123 1.455898 7 Li s - 53 -1.364962 4 H s 32 1.349771 2 H s - 52 -1.239126 4 H s 33 1.206166 2 H s - 86 1.146871 5 Li dyy 97 -1.121118 6 Li pz + 131 -5.051382 7 Li s 73 4.983492 5 Li s + 65 -1.836873 5 Li s 53 -1.460147 4 H s + 123 1.362877 7 Li s 32 1.303933 2 H s + 33 1.242594 2 H s 52 -1.165775 4 H s + 86 1.160852 5 Li dyy 97 -1.122983 6 Li pz - Vector 84 Occ=0.000000D+00 E= 3.778964D-01 - MO Center= 1.4D-01, 6.5D-01, 1.3D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.773019D-01 + MO Center= 1.5D-01, 8.3D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.702147 6 Li s 69 -1.959758 5 Li s - 127 -1.952626 7 Li s 131 -1.840101 7 Li s - 65 -1.789191 5 Li s 123 -1.755715 7 Li s - 73 -1.738847 5 Li s 32 -1.575690 2 H s - 52 -1.576075 4 H s 43 1.430559 3 H s + 102 4.619469 6 Li s 131 -2.064138 7 Li s + 69 -2.024958 5 Li s 127 -2.010605 7 Li s + 73 -1.930084 5 Li s 65 -1.864728 5 Li s + 123 -1.817384 7 Li s 32 -1.513837 2 H s + 43 1.516201 3 H s 52 -1.511351 4 H s - Vector 85 Occ=0.000000D+00 E= 3.849075D-01 - MO Center= -4.3D-01, 1.2D-01, -3.5D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.851098D-01 + MO Center= -4.4D-01, 1.1D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.312671 7 Li s 73 5.089294 5 Li s - 65 -2.143684 5 Li s 123 2.058702 7 Li s - 69 -1.412738 5 Li s 17 1.297663 1 Li pz - 127 1.264867 7 Li s 15 -1.226584 1 Li px - 133 1.000378 7 Li py 75 -0.979647 5 Li py + 131 -5.352294 7 Li s 73 5.101954 5 Li s + 65 -2.166260 5 Li s 123 2.078935 7 Li s + 69 -1.420425 5 Li s 17 1.308363 1 Li pz + 127 1.274193 7 Li s 15 -1.226165 1 Li px + 33 1.053547 2 H s 133 1.004222 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.902766D-01 - MO Center= -1.2D-01, 3.6D-01, -2.2D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.898439D-01 + MO Center= -1.2D-01, 1.4D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.870978 1 Li s 73 -3.867003 5 Li s - 131 -3.622882 7 Li s 94 -2.370153 6 Li s - 98 -2.356161 6 Li s 10 1.836801 1 Li s - 6 1.285694 1 Li s 16 1.271485 1 Li py - 43 1.125432 3 H s 115 1.097415 6 Li dyy + 14 8.346735 1 Li s 73 -3.877767 5 Li s + 131 -3.575715 7 Li s 94 -2.499110 6 Li s + 98 -2.382614 6 Li s 10 1.699408 1 Li s + 16 1.317739 1 Li py 6 1.213019 1 Li s + 115 1.176668 6 Li dyy 43 1.041803 3 H s - Vector 87 Occ=0.000000D+00 E= 3.932438D-01 - MO Center= 3.5D-01, -1.0D+00, 3.0D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.929853D-01 + MO Center= 3.5D-01, -1.0D+00, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.931471 1 Li s 10 -3.287567 1 Li s - 6 -2.899648 1 Li s 73 -2.584375 5 Li s - 131 -2.460063 7 Li s 102 -1.649093 6 Li s - 26 -1.582609 1 Li dxz 112 1.358953 6 Li dxx - 117 1.363497 6 Li dzz 114 1.163509 6 Li dxz + 14 7.181599 1 Li s 10 -3.380682 1 Li s + 6 -2.958851 1 Li s 73 -2.616661 5 Li s + 131 -2.532982 7 Li s 102 -1.789901 6 Li s + 26 -1.595994 1 Li dxz 112 1.448097 6 Li dxx + 117 1.442492 6 Li dzz 114 1.193965 6 Li dxz - Vector 88 Occ=0.000000D+00 E= 3.964960D-01 - MO Center= 3.9D-01, -8.3D-01, 3.9D-01, r^2= 9.3D+00 + Vector 88 Occ=0.000000D+00 E= 3.978656D-01 + MO Center= 4.0D-01, -8.3D-01, 3.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.948924 7 Li s 73 -1.625867 5 Li s - 33 1.368739 2 H s 53 -1.231193 4 H s - 127 -0.689437 7 Li s 126 0.678363 7 Li pz - 9 0.671586 1 Li pz 142 0.656542 7 Li dxy - 66 -0.626998 5 Li px 87 -0.615963 5 Li dyz + 131 2.109819 7 Li s 73 -1.805806 5 Li s + 33 1.474941 2 H s 53 -1.317073 4 H s + 127 -0.752867 7 Li s 126 0.674793 7 Li pz + 9 0.662171 1 Li pz 142 0.646073 7 Li dxy + 66 -0.636951 5 Li px 87 -0.610755 5 Li dyz - Vector 89 Occ=0.000000D+00 E= 4.018311D-01 - MO Center= -5.1D-01, -1.3D+00, -4.6D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.022657D-01 + MO Center= -5.3D-01, -1.3D+00, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.695575 1 Li s 10 -4.236179 1 Li s - 73 -4.243284 5 Li s 131 -4.177329 7 Li s - 6 -3.311394 1 Li s 69 2.388880 5 Li s - 127 2.373309 7 Li s 117 2.149559 6 Li dzz - 112 2.126845 6 Li dxx 7 -1.984281 1 Li px + 14 9.276801 1 Li s 10 -4.201695 1 Li s + 73 -4.099072 5 Li s 131 -4.005009 7 Li s + 6 -3.247329 1 Li s 69 2.403239 5 Li s + 127 2.377067 7 Li s 117 2.075761 6 Li dzz + 53 -2.056135 4 H s 112 2.045403 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.200284D-01 - MO Center= 6.4D-02, -3.9D-01, 1.1D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.197474D-01 + MO Center= 7.2D-02, -3.9D-01, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.650906 2 H s 52 -2.633989 4 H s - 95 2.583461 6 Li px 97 -2.593886 6 Li pz - 112 -1.285062 6 Li dxx 117 1.254895 6 Li dzz - 73 1.164036 5 Li s 131 -1.159785 7 Li s - 33 1.076861 2 H s 53 -1.069290 4 H s + 32 2.557677 2 H s 97 -2.559345 6 Li pz + 52 -2.538610 4 H s 95 2.547910 6 Li px + 112 -1.258933 6 Li dxx 117 1.230027 6 Li dzz + 33 1.159810 2 H s 53 -1.152984 4 H s + 73 1.079030 5 Li s 131 -1.075655 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.329128D-01 - MO Center= 6.6D-01, -1.4D+00, 6.5D-01, r^2= 7.9D+00 + Vector 91 Occ=0.000000D+00 E= 4.330672D-01 + MO Center= 6.4D-01, -1.4D+00, 6.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.337871 6 Li s 52 2.213923 4 H s - 32 2.168362 2 H s 14 1.660850 1 Li s - 97 1.543951 6 Li pz 95 1.483992 6 Li px - 96 1.472194 6 Li py 10 -1.144611 1 Li s - 92 -1.087546 6 Li py 117 -1.039149 6 Li dzz + 102 2.372212 6 Li s 52 -2.174384 4 H s + 32 -2.130442 2 H s 14 -2.033478 1 Li s + 97 -1.603724 6 Li pz 95 -1.543054 6 Li px + 96 -1.458661 6 Li py 10 1.204578 1 Li s + 92 1.075970 6 Li py 117 1.059506 6 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.398674D-01 - MO Center= -7.9D-01, -9.7D-01, -7.6D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.404848D-01 + MO Center= -7.9D-01, -9.7D-01, -7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.328409 1 Li s 26 2.590442 1 Li dxz - 8 -2.433447 1 Li py 102 -2.194682 6 Li s - 73 -1.943125 5 Li s 131 -1.915236 7 Li s - 32 -1.755252 2 H s 52 -1.666355 4 H s - 114 -1.527248 6 Li dxz 7 1.475796 1 Li px + 14 6.122092 1 Li s 26 2.575528 1 Li dxz + 8 -2.421171 1 Li py 102 -2.154871 6 Li s + 32 -1.882087 2 H s 73 -1.864943 5 Li s + 131 -1.841209 7 Li s 52 -1.794552 4 H s + 7 1.480892 1 Li px 114 -1.474972 6 Li dxz - Vector 93 Occ=0.000000D+00 E= 4.472208D-01 - MO Center= -5.9D-01, -1.1D+00, -6.1D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.473027D-01 + MO Center= -5.8D-01, -1.1D+00, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.602736 1 Li s 32 2.411948 2 H s - 52 2.300225 4 H s 24 2.202675 1 Li dxx - 29 2.178794 1 Li dzz 10 -2.031188 1 Li s - 95 1.794629 6 Li px 97 1.772679 6 Li pz - 67 1.754344 5 Li py 125 1.731667 7 Li py + 14 2.694919 1 Li s 32 2.341878 2 H s + 52 2.227813 4 H s 24 2.214940 1 Li dxx + 29 2.191049 1 Li dzz 10 -2.019047 1 Li s + 95 1.819339 6 Li px 97 1.795303 6 Li pz + 131 -1.795408 7 Li s 67 1.736016 5 Li py - Vector 94 Occ=0.000000D+00 E= 4.631216D-01 - MO Center= -4.4D-01, -1.8D-01, -3.8D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.646085D-01 + MO Center= -4.5D-01, -1.4D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.704990 1 Li pz 7 3.629232 1 Li px - 28 -2.358014 1 Li dyz 126 -2.336998 7 Li pz - 25 2.320867 1 Li dxy 66 2.271875 5 Li px - 125 -2.212846 7 Li py 146 2.209916 7 Li dzz - 67 2.195423 5 Li py 83 -2.151690 5 Li dxx + 9 -3.675550 1 Li pz 7 3.599541 1 Li px + 28 -2.379470 1 Li dyz 25 2.342251 1 Li dxy + 126 -2.348707 7 Li pz 66 2.285649 5 Li px + 125 -2.285252 7 Li py 67 2.273011 5 Li py + 146 2.229191 7 Li dzz 83 -2.174650 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.783844D-01 - MO Center= -8.7D-02, -9.9D-01, 6.0D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.796863D-01 + MO Center= -5.1D-01, -7.8D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.170059 2 H s 52 -4.910400 4 H s - 33 -1.702174 2 H s 53 1.455049 4 H s - 125 1.429381 7 Li py 67 -1.416384 5 Li py - 131 -1.344775 7 Li s 142 1.331477 7 Li dxy - 73 1.309992 5 Li s 87 -1.300070 5 Li dyz + 32 5.657718 2 H s 52 -3.772235 4 H s + 9 -2.044562 1 Li pz 33 -1.911473 2 H s + 29 -1.716995 1 Li dzz 125 1.345529 7 Li py + 142 1.321589 7 Li dxy 131 -1.292005 7 Li s + 97 -1.282417 6 Li pz 124 -1.185677 7 Li px - Vector 96 Occ=0.000000D+00 E= 4.792864D-01 - MO Center= -2.0D-01, 2.5D-01, -3.8D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.799058D-01 + MO Center= 2.0D-01, 8.6D-02, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.830159 1 Li dxx 29 2.745931 1 Li dzz - 52 -2.751881 4 H s 7 2.574984 1 Li px - 9 2.456712 1 Li pz 6 -2.081558 1 Li s - 42 2.058131 3 H s 32 -1.974661 2 H s - 149 -1.898716 8 H s 95 1.845105 6 Li px + 52 4.347846 4 H s 24 -2.739722 1 Li dxx + 7 -2.675742 1 Li px 29 -2.222927 1 Li dzz + 42 -1.945801 3 H s 6 1.882812 1 Li s + 53 -1.852223 4 H s 95 -1.823264 6 Li px + 149 1.785152 8 H s 9 -1.767309 1 Li pz - Vector 97 Occ=0.000000D+00 E= 5.133168D-01 - MO Center= 1.8D-01, -1.5D-01, 1.7D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.136698D-01 + MO Center= 1.9D-01, -2.1D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.680378 6 Li s 14 -3.685529 1 Li s - 32 -3.578022 2 H s 52 -3.524125 4 H s - 53 3.222303 4 H s 33 3.191519 2 H s - 98 -2.680735 6 Li s 10 2.275229 1 Li s - 127 -2.257757 7 Li s 69 -2.213221 5 Li s + 102 4.674615 6 Li s 32 -3.763130 2 H s + 14 -3.696722 1 Li s 52 -3.712228 4 H s + 53 3.163074 4 H s 33 3.129219 2 H s + 98 -2.656360 6 Li s 10 2.201549 1 Li s + 127 -2.209109 7 Li s 69 -2.165520 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.394934D-01 + MO Center= -1.2D-01, 2.9D-01, -1.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.001440 1 Li px 53 -1.877985 4 H s + 33 1.832074 2 H s 9 -1.768744 1 Li pz + 25 1.261666 1 Li dxy 28 -1.231554 1 Li dyz + 52 1.233286 4 H s 32 -1.221279 2 H s + 66 1.049196 5 Li px 126 -1.035787 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.406133D-01 + MO Center= 1.2D-01, 6.7D-01, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.779025 6 Li s 14 8.894357 1 Li s + 95 -3.094860 6 Li px 97 -2.986171 6 Li pz + 43 -2.921987 3 H s 150 2.768317 8 H s + 149 -2.666937 8 H s 42 2.604657 3 H s + 112 2.545737 6 Li dxx 117 2.491458 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.724413D-01 + MO Center= -7.9D-02, 2.9D-01, -4.0D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.069648 6 Li s 14 -3.201407 1 Li s + 33 -3.029285 2 H s 53 -3.011733 4 H s + 6 -2.738265 1 Li s 94 -1.883667 6 Li s + 42 -1.590014 3 H s 10 -1.456606 1 Li s + 43 1.456544 3 H s 123 -1.303312 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.786600D-01 + MO Center= -1.6D-01, 1.6D-02, -2.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.203112 4 H s 32 2.113453 2 H s + 131 -2.097231 7 Li s 65 2.073508 5 Li s + 73 2.071856 5 Li s 123 -1.976282 7 Li s + 97 -1.451164 6 Li pz 95 1.370781 6 Li px + 53 1.195394 4 H s 88 -1.031696 5 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.713023D-01 + MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.775960 1 Li s 94 2.747844 6 Li s + 131 -2.699260 7 Li s 73 -2.673472 5 Li s + 6 2.604177 1 Li s 8 -2.423128 1 Li py + 27 -2.253154 1 Li dyy 29 -2.254062 1 Li dzz + 24 -2.224596 1 Li dxx 68 1.704027 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.514356D-01 + MO Center= 4.0D-02, -9.8D-01, 4.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.128077 4 H s 32 4.090420 2 H s + 97 -0.852543 6 Li pz 24 0.797787 1 Li dxx + 95 0.799015 6 Li px 29 -0.788256 1 Li dzz + 124 -0.778815 7 Li px 68 0.762122 5 Li pz + 9 -0.670730 1 Li pz 7 0.661571 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.630694D-01 + MO Center= 2.7D-01, -5.9D-01, 7.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.141086 6 Li s 14 3.046384 1 Li s + 10 2.196942 1 Li s 32 -1.894350 2 H s + 52 -1.886953 4 H s 102 -1.813338 6 Li s + 98 -1.616058 6 Li s 65 1.217975 5 Li s + 7 -1.192794 1 Li px 24 -1.080992 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.722960D-01 + MO Center= -1.1D-01, -1.0D+00, 8.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.967387 1 Li pz 7 -1.760508 1 Li px + 33 -1.302497 2 H s 53 1.303353 4 H s + 123 -1.263613 7 Li s 65 1.183828 5 Li s + 29 1.133267 1 Li dzz 127 1.016649 7 Li s + 24 -0.985156 1 Li dxx 69 -0.954726 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.152681D-01 + MO Center= 1.3D-01, 7.6D-01, 1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.686681 1 Li s 102 -1.471803 6 Li s + 32 1.443594 2 H s 94 1.445308 6 Li s + 52 1.364007 4 H s 7 -1.353789 1 Li px + 9 -1.271462 1 Li pz 123 -0.819069 7 Li s + 65 -0.785860 5 Li s 10 -0.768347 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.218854D-01 + MO Center= 2.8D-01, 1.6D+00, 2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.832917 4 H s 32 0.818540 2 H s + 47 0.725910 3 H px 154 -0.706402 8 H px + 49 -0.701422 3 H pz 156 0.675737 8 H pz + 112 -0.530792 6 Li dxx 117 0.511315 6 Li dzz + 95 0.484730 6 Li px 97 -0.474630 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.305252D-01 + MO Center= 2.0D-01, 1.6D+00, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.768813 4 H s 32 1.722403 2 H s + 98 1.498373 6 Li s 10 -1.207575 1 Li s + 102 -1.107127 6 Li s 33 -1.088367 2 H s + 53 -1.063911 4 H s 65 -1.059435 5 Li s + 123 -0.998836 7 Li s 73 0.875143 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.436478D-01 + MO Center= 1.6D-01, -2.4D-02, 2.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.306373 7 Li s 65 -1.142467 5 Li s + 32 -0.904430 2 H s 69 -0.763302 5 Li s + 142 -0.745641 7 Li dxy 87 0.688117 5 Li dyz + 52 0.672602 4 H s 127 0.657937 7 Li s + 131 -0.651008 7 Li s 146 -0.653113 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 8.657289D-01 + MO Center= 1.3D-01, 1.3D+00, 1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.884964 2 H s 52 1.892755 4 H s + 94 -1.403708 6 Li s 102 1.222246 6 Li s + 97 1.188742 6 Li pz 95 1.182744 6 Li px + 48 0.931695 3 H py 123 -0.922828 7 Li s + 155 -0.917402 8 H py 65 -0.856111 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.225003D-01 + MO Center= 1.8D-01, -5.7D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.425389 6 Li s 115 -1.226227 6 Li dyy + 123 -1.215762 7 Li s 65 -1.151151 5 Li s + 53 1.136320 4 H s 33 1.098306 2 H s + 69 -0.970009 5 Li s 127 -0.956885 7 Li s + 52 -0.859617 4 H s 102 0.773583 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.131911D+00 + MO Center= -3.6D-01, 2.6D-01, -4.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.997484 5 Li dxy 139 -0.952812 7 Li dyz + 136 -0.532637 7 Li dxy 81 0.523684 5 Li dyz + 84 -0.524793 5 Li dxy 77 -0.519823 5 Li dxx + 140 0.506271 7 Li dzz 145 0.501757 7 Li dyz + 65 0.473030 5 Li s 123 -0.439066 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.136709D+00 + MO Center= -4.5D-01, 2.9D-01, -3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.059853 1 Li s 139 -1.035373 7 Li dyz + 78 -1.002188 5 Li dxy 10 0.879137 1 Li s + 94 -0.820078 6 Li s 79 -0.580037 5 Li dxz + 137 -0.550609 7 Li dxz 145 0.552566 7 Li dyz + 84 0.530828 5 Li dxy 148 0.520872 8 H s + + Vector 114 Occ=0.000000D+00 E= 1.155640D+00 + MO Center= -7.9D-01, -1.4D-01, 3.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.007511 1 Li s 98 -1.839436 6 Li s + 123 -1.349398 7 Li s 6 1.330593 1 Li s + 137 -1.066871 7 Li dxz 65 -0.761222 5 Li s + 94 -0.752168 6 Li s 33 0.718217 2 H s + 138 0.701692 7 Li dyy 143 0.641199 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.156423D+00 + MO Center= 2.2D-01, 1.8D-01, -8.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.236162 4 H s 65 -1.124146 5 Li s + 79 -1.070535 5 Li dxz 33 -1.029056 2 H s + 52 0.860815 4 H s 32 -0.841889 2 H s + 80 0.720995 5 Li dyy 97 0.682808 6 Li pz + 137 0.678022 7 Li dxz 123 0.601286 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.160664D+00 + MO Center= -4.8D-01, 5.4D-02, -4.3D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.273915 7 Li s 65 2.144572 5 Li s + 9 1.016895 1 Li pz 7 -1.006075 1 Li px + 145 -0.928712 7 Li dyz 84 0.902957 5 Li dxy + 141 0.876107 7 Li dxx 88 -0.834131 5 Li dzz + 139 0.825840 7 Li dyz 78 -0.809084 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.166815D+00 + MO Center= 6.6D-01, -1.0D+00, 6.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.922449 6 Li s 6 -2.921400 1 Li s + 53 -1.703083 4 H s 33 -1.672793 2 H s + 102 -1.632028 6 Li s 115 -1.599279 6 Li dyy + 98 1.558661 6 Li s 65 1.331295 5 Li s + 123 1.220970 7 Li s 52 -1.091497 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.172663D+00 + MO Center= -2.5D-01, -2.8D-01, -3.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.567393 1 Li s 10 2.935709 1 Li s + 102 -1.153121 6 Li s 127 -1.110855 7 Li s + 69 -1.093537 5 Li s 27 -1.083825 1 Li dyy + 94 0.954004 6 Li s 53 -0.903025 4 H s + 65 -0.874024 5 Li s 123 -0.859520 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.180662D+00 + MO Center= 3.8D-01, -6.9D-01, 3.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.347519 5 Li s 123 -1.302850 7 Li s + 131 1.240598 7 Li s 73 -1.222869 5 Li s + 127 -1.159398 7 Li s 69 1.114531 5 Li s + 107 0.977521 6 Li dxy 110 -0.879419 6 Li dyz + 113 -0.759427 6 Li dxy 32 0.733854 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.185862D+00 + MO Center= -8.3D-02, -8.6D-01, 7.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.751070 6 Li s 123 1.652344 7 Li s + 98 1.357793 6 Li s 117 -1.323915 6 Li dzz + 33 -1.101616 2 H s 52 1.031443 4 H s + 14 -1.001186 1 Li s 110 0.985612 6 Li dyz + 115 -0.927142 6 Li dyy 65 0.831739 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.186695D+00 + MO Center= 2.4D-01, -3.3D-01, -3.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.658315 2 H s 94 1.583394 6 Li s + 65 1.367767 5 Li s 53 -1.256393 4 H s + 52 -1.223657 4 H s 112 -1.136890 6 Li dxx + 33 1.030659 2 H s 81 0.784700 5 Li dyz + 95 0.774991 6 Li px 131 0.750420 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.189308D+00 + MO Center= 6.2D-01, -9.6D-01, 4.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.224362 6 Li s 6 2.146842 1 Li s + 14 -1.847780 1 Li s 114 -1.480724 6 Li dxz + 108 1.416342 6 Li dxz 65 1.202967 5 Li s + 53 -1.170900 4 H s 102 1.103263 6 Li s + 123 1.001170 7 Li s 33 -0.941515 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.197912D+00 + MO Center= -7.4D-01, -1.0D+00, -8.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.575451 6 Li s 117 -1.371376 6 Li dzz + 112 -1.346088 6 Li dxx 115 -1.205108 6 Li dyy + 53 1.049144 4 H s 102 1.001402 6 Li s + 33 0.978510 2 H s 98 -0.971596 6 Li s + 21 -0.928500 1 Li dyy 123 -0.930507 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.218151D+00 + MO Center= -2.6D-01, -5.4D-01, -6.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.032223 6 Li s 6 -2.164727 1 Li s + 65 -2.045235 5 Li s 98 1.871473 6 Li s + 123 -1.347219 7 Li s 102 -1.085276 6 Li s + 20 0.974305 1 Li dxz 26 -0.961851 1 Li dxz + 82 0.964386 5 Li dzz 27 0.954170 1 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.222018D+00 + MO Center= 1.3D-01, -8.0D-01, 4.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.665775 7 Li s 65 -2.124378 5 Li s + 144 -1.007814 7 Li dyy 146 -0.975817 7 Li dzz + 107 0.945544 6 Li dxy 110 -0.931249 6 Li dyz + 141 -0.895712 7 Li dxx 135 -0.869562 7 Li dxx + 88 0.816406 5 Li dzz 83 0.781246 5 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.231438D+00 + MO Center= -8.9D-01, -1.3D+00, -8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.694371 2 H s 53 -1.694479 4 H s + 73 -1.167203 5 Li s 131 1.136395 7 Li s + 22 -0.856035 1 Li dyz 19 0.841410 1 Li dxy + 25 -0.813307 1 Li dxy 28 0.807707 1 Li dyz + 18 -0.705118 1 Li dxx 23 0.691682 1 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.254591D+00 + MO Center= -7.4D-01, -1.0D+00, -7.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.157086 2 H s 52 1.129794 4 H s + 94 1.062449 6 Li s 19 -1.035088 1 Li dxy + 10 0.986687 1 Li s 22 -0.981438 1 Li dyz + 6 -0.835913 1 Li s 14 0.754211 1 Li s + 112 -0.719415 6 Li dxx 117 -0.717756 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.285530D+00 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.122375 6 Li s 10 -2.489966 1 Li s + 20 1.471463 1 Li dxz 69 1.287780 5 Li s + 127 1.290761 7 Li s 6 -1.254547 1 Li s + 26 -1.150299 1 Li dxz 123 0.968390 7 Li s + 65 0.963562 5 Li s 115 -0.922413 6 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.326463D+00 + MO Center= 2.1D-01, 2.5D+00, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.952557 8 H s 41 5.909979 3 H s + 47 2.731187 3 H px 49 2.705530 3 H pz + 154 2.710972 8 H px 156 2.685955 8 H pz + 14 2.011648 1 Li s 102 -1.722076 6 Li s + 42 1.380582 3 H s 149 -1.296722 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.329619D+00 + MO Center= -9.1D-01, -1.2D+00, -9.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.147194 1 Li dyz 25 -1.127294 1 Li dxy + 22 -1.052165 1 Li dyz 19 1.033201 1 Li dxy + 9 0.826221 1 Li pz 7 -0.803567 1 Li px + 65 0.711374 5 Li s 23 -0.645848 1 Li dzz + 24 -0.642530 1 Li dxx 18 0.630531 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.410764D+00 + MO Center= 1.2D-01, -6.8D-01, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.540736 7 Li s 65 3.477077 5 Li s + 146 -1.448187 7 Li dzz 83 -1.420268 5 Li dxx + 141 -1.289105 7 Li dxx 88 -1.268115 5 Li dzz + 144 -1.193990 7 Li dyy 86 -1.175568 5 Li dyy + 98 -1.172476 6 Li s 138 -0.904885 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.472410D+00 + MO Center= 2.7D-01, -8.6D-01, 2.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.239120 7 Li s 65 6.105809 5 Li s + 146 2.239270 7 Li dzz 83 -2.193202 5 Li dxx + 144 2.157215 7 Li dyy 86 -2.112803 5 Li dyy + 141 2.103472 7 Li dxx 88 -2.056076 5 Li dzz + 138 1.323741 7 Li dyy 80 -1.292500 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.488296D+00 + MO Center= -3.3D-01, -4.7D-01, -3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.121576 5 Li s 123 11.799381 7 Li s + 6 11.258476 1 Li s 94 8.372150 6 Li s + 86 -4.073952 5 Li dyy 88 -4.080758 5 Li dzz + 83 -3.998922 5 Li dxx 141 -3.970324 7 Li dxx + 144 -3.963988 7 Li dyy 146 -3.895886 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.524683D+00 + MO Center= -3.6D-01, 2.2D-01, -3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.121558 7 Li s 65 14.903745 5 Li s + 141 5.026583 7 Li dxx 144 5.001076 7 Li dyy + 88 -4.952324 5 Li dzz 86 -4.926804 5 Li dyy + 146 4.925421 7 Li dzz 83 -4.846528 5 Li dxx + 119 2.602182 7 Li s 140 2.609238 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.547233D+00 + MO Center= 6.6D-01, -1.1D+00, 6.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.068874 6 Li s 65 -8.534339 5 Li s + 123 -8.463605 7 Li s 112 -7.196032 6 Li dxx + 117 -7.192730 6 Li dzz 115 -6.669220 6 Li dyy + 109 -3.626883 6 Li dyy 90 -3.524017 6 Li s + 6 3.295863 1 Li s 106 -3.225511 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.603310D+00 + MO Center= -7.4D-01, -1.2D+00, -7.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.733075 1 Li s 24 -7.406665 1 Li dxx + 29 -7.402567 1 Li dzz 94 -7.043417 6 Li s + 27 -6.992166 1 Li dyy 65 -6.389278 5 Li s + 123 -6.416817 7 Li s 2 -3.621470 1 Li s + 21 -3.571968 1 Li dyy 18 -3.422959 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.260617D+00 + MO Center= 3.6D-01, 2.7D+00, 3.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.645465 1 Li s 148 2.167277 8 H s + 131 -1.912645 7 Li s 73 -1.891854 5 Li s + 149 -1.409369 8 H s 147 -1.295035 8 H s + 42 -0.988463 3 H s 40 -0.925786 3 H s + 41 0.829961 3 H s 150 0.697673 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.333956D+00 + MO Center= 1.6D-01, 2.7D+00, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.080055 6 Li s 41 3.864525 3 H s + 148 -3.346565 8 H s 14 -3.123048 1 Li s + 42 -2.337571 3 H s 149 1.895730 8 H s + 43 1.860492 3 H s 150 -1.560156 8 H s + 40 -1.281465 3 H s 147 0.914044 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.396250D+00 + MO Center= 1.8D-01, -1.1D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.150720 4 H s 32 3.072115 2 H s + 51 -2.048317 4 H s 31 -2.002511 2 H s + 53 -1.817679 4 H s 33 -1.790739 2 H s + 98 1.430733 6 Li s 50 1.184310 4 H s + 30 1.157750 2 H s 6 0.903944 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.404085D+00 + MO Center= 1.7D-01, -1.2D+00, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.463035 2 H s 52 -3.396620 4 H s + 31 -2.072480 2 H s 51 2.026155 4 H s + 33 -1.240815 2 H s 53 1.197242 4 H s + 30 1.184909 2 H s 50 -1.157980 4 H s + 97 -0.755875 6 Li pz 95 0.747455 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.191921D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.623999 8 H s 41 0.614786 3 H s + 14 0.537053 1 Li s 44 0.530191 3 H px + 46 0.525196 3 H pz 151 -0.519247 8 H px + 153 -0.514939 8 H pz 42 -0.482817 3 H s + 73 -0.423036 5 Li s 131 -0.423399 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.528140D+00 + MO Center= 3.0D-01, 2.7D+00, 3.1D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.912838 5 Li s 123 -0.892629 7 Li s + 153 0.641926 8 H pz 151 -0.635182 8 H px + 46 0.557463 3 H pz 44 -0.551980 3 H px + 156 -0.332415 8 H pz 154 0.329577 8 H px + 88 -0.300686 5 Li dzz 49 -0.291443 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.566341D+00 + MO Center= 3.2D-01, 2.6D+00, 3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.377553 7 Li s 65 1.345439 5 Li s + 152 0.928275 8 H py 45 0.741326 3 H py + 6 -0.677446 1 Li s 141 -0.583240 7 Li dxx + 88 -0.577152 5 Li dzz 14 -0.556962 1 Li s + 146 -0.556634 7 Li dzz 83 -0.541400 5 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.747567D+00 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.105002 2 H s 52 -1.100996 4 H s + 35 -0.739814 2 H py 55 0.738752 4 H py + 38 0.509268 2 H py 58 -0.507077 4 H py + 56 0.424231 4 H pz 34 -0.418500 2 H px + 68 0.330378 5 Li pz 124 -0.329907 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.773333D+00 + MO Center= 1.5D-01, -8.5D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.974676 6 Li s 32 -0.869769 2 H s + 52 -0.858052 4 H s 10 0.713365 1 Li s + 35 0.712114 2 H py 55 0.711601 4 H py + 102 -0.634535 6 Li s 14 0.530159 1 Li s + 38 -0.499162 2 H py 58 -0.497269 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.799404D+00 + MO Center= 2.2D-01, 2.7D+00, 2.4D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.677808 3 H pz 44 0.672569 3 H px + 153 0.601960 8 H pz 151 -0.597252 8 H px + 49 0.495939 3 H pz 47 -0.491916 3 H px + 156 -0.450528 8 H pz 154 0.447405 8 H px + 65 -0.258731 5 Li s 123 0.259405 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.818439D+00 + MO Center= 2.1D-01, 2.5D+00, 2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.947093 3 H py 152 -0.810342 8 H py + 48 -0.715047 3 H py 65 0.675850 5 Li s + 123 0.665078 7 Li s 155 0.622214 8 H py + 102 -0.616052 6 Li s 14 0.500304 1 Li s + 94 -0.427751 6 Li s 98 0.411007 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.822508D+00 + MO Center= 1.3D-01, -1.2D+00, 1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.878472 2 H pz 54 -0.854679 4 H px + 39 -0.649528 2 H pz 57 0.630986 4 H px + 32 0.597868 2 H s 52 -0.581267 4 H s + 9 -0.571064 1 Li pz 7 0.542869 1 Li px + 24 0.319740 1 Li dxx 29 -0.315909 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.842026D+00 + MO Center= 1.5D-01, -1.1D+00, 9.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.470930 1 Li s 14 -1.437896 1 Li s + 123 0.930827 7 Li s 65 0.922089 5 Li s + 52 -0.870381 4 H s 32 -0.851089 2 H s + 102 0.818538 6 Li s 54 -0.811690 4 H px + 36 -0.779400 2 H pz 57 0.629994 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.987088D+00 + MO Center= 1.6D-01, -1.1D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.971737 5 Li s 123 -0.932768 7 Li s + 56 -0.809540 4 H pz 34 0.797560 2 H px + 59 0.751924 4 H pz 37 -0.740467 2 H px + 55 0.475930 4 H py 35 -0.470979 2 H py + 58 -0.436408 4 H py 38 0.433515 2 H py + + Vector 151 Occ=0.000000D+00 E= 4.006900D+00 + MO Center= 1.6D-01, -1.2D+00, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.830384 6 Li s 34 0.792693 2 H px + 56 0.785030 4 H pz 37 -0.737101 2 H px + 59 -0.728425 4 H pz 65 -0.592667 5 Li s + 123 -0.576370 7 Li s 6 0.487618 1 Li s + 115 -0.464849 6 Li dyy 102 -0.436709 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.311999D+00 + MO Center= -1.4D-01, -4.4D-01, -5.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.716815 7 Li s 65 2.617518 5 Li s + 94 2.498034 6 Li s 6 -1.859614 1 Li s + 118 -0.907847 7 Li s 60 -0.872033 5 Li s + 89 -0.841491 6 Li s 119 0.703452 7 Li s + 141 -0.696243 7 Li dxx 61 0.674561 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.334608D+00 + MO Center= -3.8D-01, 2.6D-01, -3.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.394031 5 Li s 123 -3.362154 7 Li s + 60 -1.142557 5 Li s 118 1.137346 7 Li s + 88 -0.893897 5 Li dzz 61 0.886078 5 Li s + 83 -0.879949 5 Li dxx 86 -0.882577 5 Li dyy + 119 -0.884228 7 Li s 141 0.883453 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.367671D+00 + MO Center= -5.5D-01, -8.9D-01, -6.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.281269 1 Li s 65 1.717370 5 Li s + 123 1.636543 7 Li s 94 -1.202487 6 Li s + 1 -1.181707 1 Li s 14 1.158405 1 Li s + 2 0.954294 1 Li s 27 -0.833905 1 Li dyy + 24 -0.803286 1 Li dxx 29 -0.803042 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.409893D+00 + MO Center= 2.6D-01, -1.4D+00, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.105860 6 Li s 6 2.799733 1 Li s + 89 -1.255644 6 Li s 90 1.060944 6 Li s + 1 -0.914687 1 Li s 106 -0.798875 6 Li dxx + 111 -0.799524 6 Li dzz 112 -0.794452 6 Li dxx + 117 -0.793936 6 Li dzz 115 -0.787166 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.799610D+00 + MO Center= 2.6D-01, 2.7D+00, 2.8D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.538784 8 H s 41 1.519872 3 H s + 102 -1.309718 6 Li s 14 1.299062 1 Li s + 47 0.943996 3 H px 154 0.940860 8 H px + 49 0.935119 3 H pz 156 0.932259 8 H pz + 44 -0.819186 3 H px 151 -0.819984 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782196D+00 - MO Center= 1.5D+00, 3.0D-01, -2.3D+00, r^2= 2.9D-01 + Vector 1 Occ=1.000000D+00 E=-1.782018D+00 + MO Center= 1.5D+00, 3.0D-01, -2.3D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.585392 5 Li s 61 0.436129 5 Li s + 60 0.585093 5 Li s 61 0.435892 5 Li s + 65 0.077950 5 Li s 118 0.046578 7 Li s + 119 0.034309 7 Li s 83 -0.033544 5 Li dxx + 86 -0.033376 5 Li dyy 88 -0.033090 5 Li dzz + 131 0.032122 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782175D+00 - MO Center= -2.3D+00, 2.8D-01, 1.5D+00, r^2= 2.9D-01 + Vector 2 Occ=1.000000D+00 E=-1.781999D+00 + MO Center= -2.3D+00, 2.8D-01, 1.5D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.585377 7 Li s 119 0.436195 7 Li s + 118 0.585077 7 Li s 119 0.435961 7 Li s + 123 0.077241 7 Li s 60 -0.046472 5 Li s + 73 0.035461 5 Li s 61 -0.035019 5 Li s + 144 -0.033197 7 Li dyy 146 -0.033287 7 Li dzz + 141 -0.032808 7 Li dxx - Vector 3 Occ=1.000000D+00 E=-1.760799D+00 - MO Center= 1.0D+00, -1.6D+00, 9.8D-01, r^2= 4.0D-01 + Vector 3 Occ=1.000000D+00 E=-1.760474D+00 + MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.578653 6 Li s 90 0.429022 6 Li s + 89 0.580893 6 Li s 90 0.430703 6 Li s + 1 0.084980 1 Li s 94 0.083606 6 Li s + 2 0.063957 1 Li s 112 -0.039480 6 Li dxx + 117 -0.039513 6 Li dzz 115 -0.035299 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-1.760291D+00 - MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 4.0D-01 + Vector 4 Occ=1.000000D+00 E=-1.759886D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.578894 1 Li s 2 0.427118 1 Li s + 1 0.581142 1 Li s 2 0.428800 1 Li s + 6 0.097194 1 Li s 89 -0.085316 6 Li s + 90 -0.062770 6 Li s 24 -0.045938 1 Li dxx + 29 -0.045940 1 Li dzz 10 0.044931 1 Li s + 27 -0.043066 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.798542D-01 + Vector 5 Occ=1.000000D+00 E=-3.797624D-01 MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248343 3 H s 148 0.242752 8 H s - 42 0.196876 3 H s 149 0.195924 8 H s - 40 0.181094 3 H s 147 0.180402 8 H s + 41 0.248503 3 H s 148 0.242845 8 H s + 42 0.197266 3 H s 149 0.196230 8 H s + 40 0.180779 3 H s 147 0.180079 8 H s + 14 -0.125251 1 Li s 131 0.088088 7 Li s + 73 0.087209 5 Li s 102 -0.045611 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.881913D-01 + Vector 6 Occ=1.000000D+00 E=-2.886795D-01 MO Center= 1.1D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.288430 2 H s 52 0.284851 4 H s - 6 0.191341 1 Li s 94 0.188138 6 Li s - 31 0.169581 2 H s 51 0.167189 4 H s + 32 0.290272 2 H s 52 0.286712 4 H s + 6 0.191526 1 Li s 94 0.185567 6 Li s + 31 0.169813 2 H s 51 0.167427 4 H s + 98 0.136593 6 Li s 33 -0.129259 2 H s + 53 -0.128656 4 H s 123 0.119829 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.571425D-01 - MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.567155D-01 + MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.320906 4 H s 32 0.316771 2 H s - 51 -0.190638 4 H s 31 0.188777 2 H s + 52 -0.323975 4 H s 32 0.319781 2 H s + 51 -0.190684 4 H s 31 0.188840 2 H s + 65 -0.147151 5 Li s 123 0.146400 7 Li s + 50 -0.126634 4 H s 30 0.125327 2 H s + 61 0.058582 5 Li s 119 -0.058686 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.574980D-01 - MO Center= -8.9D-01, 8.4D-01, -4.0D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.573561D-01 + MO Center= -9.0D-01, 8.4D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.425557 7 Li s 123 0.412251 7 Li s - 69 0.376455 5 Li s 65 0.374380 5 Li s - 14 0.312605 1 Li s 102 -0.288749 6 Li s - 98 -0.198749 6 Li s 10 0.177407 1 Li s - 124 -0.167417 7 Li px 68 -0.152156 5 Li pz + 127 0.427002 7 Li s 123 0.411819 7 Li s + 69 0.376323 5 Li s 65 0.372888 5 Li s + 14 0.318029 1 Li s 102 -0.295721 6 Li s + 98 -0.197341 6 Li s 10 0.181278 1 Li s + 124 -0.167475 7 Li px 68 -0.151809 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.552091D-01 - MO Center= -2.5D-01, 1.0D+00, -7.2D-01, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.550592D-01 + MO Center= -2.4D-01, 1.0D+00, -7.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.491916 5 Li s 127 -0.455592 7 Li s - 65 0.406059 5 Li s 123 -0.367197 7 Li s - 73 0.313005 5 Li s 131 -0.312785 7 Li s - 68 -0.175344 5 Li pz 53 -0.171210 4 H s - 33 0.157934 2 H s 124 0.158535 7 Li px + 69 0.494582 5 Li s 127 -0.457155 7 Li s + 65 0.406003 5 Li s 123 -0.366156 7 Li s + 73 0.314657 5 Li s 131 -0.314377 7 Li s + 53 -0.175407 4 H s 68 -0.175367 5 Li pz + 33 0.161568 2 H s 124 0.158096 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.430508D-01 - MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.433353D-01 + MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.759895 6 Li s 102 0.463410 6 Li s - 94 0.254222 6 Li s 6 -0.250993 1 Li s - 14 -0.232778 1 Li s 33 -0.230969 2 H s - 53 -0.229004 4 H s 43 -0.178289 3 H s - 150 0.155710 8 H s + 98 0.776553 6 Li s 102 0.457482 6 Li s + 94 0.258913 6 Li s 6 -0.241812 1 Li s + 33 -0.241539 2 H s 53 -0.239519 4 H s + 14 -0.215315 1 Li s 43 -0.176215 3 H s + 150 0.153379 8 H s 95 0.118164 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.339394D-01 - MO Center= -6.1D-01, -2.5D+00, -6.1D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.342155D-01 + MO Center= -6.6D-01, -2.5D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.752436 1 Li s 98 0.450773 6 Li s - 10 0.426081 1 Li s 33 -0.354724 2 H s - 53 -0.351389 4 H s 6 0.279815 1 Li s - 73 -0.255970 5 Li s 131 -0.251995 7 Li s - 12 -0.196110 1 Li py + 14 0.764164 1 Li s 10 0.429741 1 Li s + 98 0.429211 6 Li s 33 -0.346740 2 H s + 53 -0.343488 4 H s 6 0.286859 1 Li s + 73 -0.256400 5 Li s 131 -0.252343 7 Li s + 12 -0.195984 1 Li py 102 -0.159803 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.084973D-01 - MO Center= -1.1D-01, -8.0D-01, -8.9D-02, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.083386D-01 + MO Center= -1.1D-01, -8.1D-01, -8.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.989027 1 Li s 102 -0.587360 6 Li s - 100 -0.402151 6 Li py 98 -0.299274 6 Li s - 130 0.251695 7 Li pz 70 0.245742 5 Li px - 99 -0.202227 6 Li px 101 -0.199543 6 Li pz - 73 -0.164872 5 Li s 129 -0.164779 7 Li py + 14 0.972323 1 Li s 102 -0.563146 6 Li s + 100 -0.406494 6 Li py 98 -0.293650 6 Li s + 130 0.253014 7 Li pz 70 0.246791 5 Li px + 99 -0.207980 6 Li px 101 -0.204946 6 Li pz + 73 -0.169683 5 Li s 131 -0.166312 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.064858D-01 - MO Center= -1.2D-01, -5.2D-02, -4.6D-02, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.063451D-01 + MO Center= -1.2D-01, -5.3D-02, -3.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.935859 5 Li s 131 -0.919379 7 Li s - 33 0.567003 2 H s 53 -0.546365 4 H s - 128 -0.434177 7 Li px 72 0.417863 5 Li pz - 127 -0.412761 7 Li s 69 0.404051 5 Li s - 17 0.250666 1 Li pz 15 -0.244858 1 Li px + 73 0.943602 5 Li s 131 -0.925299 7 Li s + 33 0.583631 2 H s 53 -0.558526 4 H s + 128 -0.437255 7 Li px 72 0.419446 5 Li pz + 127 -0.419351 7 Li s 69 0.409581 5 Li s + 17 0.250269 1 Li pz 101 -0.248455 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.038097D-01 - MO Center= 5.1D-01, 6.9D-02, 4.4D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.039967D-01 + MO Center= 5.1D-01, 7.6D-02, 4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.672387 6 Li s 43 -1.108814 3 H s - 150 1.040358 8 H s 14 -1.001645 1 Li s - 10 0.595731 1 Li s 100 0.541174 6 Li py - 53 -0.452668 4 H s 33 -0.421744 2 H s - 104 0.314813 6 Li py 98 -0.284775 6 Li s + 102 1.659542 6 Li s 43 -1.110590 3 H s + 150 1.041975 8 H s 14 -0.978098 1 Li s + 10 0.609366 1 Li s 100 0.544201 6 Li py + 53 -0.464019 4 H s 33 -0.426832 2 H s + 104 0.307966 6 Li py 98 -0.277247 6 Li s - Vector 15 Occ=0.000000D+00 E=-9.699505D-02 - MO Center= 1.6D-01, -1.1D+00, 1.7D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.702531D-02 + MO Center= 1.6D-01, -1.1D+00, 1.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.594963 2 H s 53 -0.594121 4 H s - 131 -0.467292 7 Li s 129 0.464365 7 Li py - 71 -0.453542 5 Li py 73 0.452435 5 Li s - 101 -0.426699 6 Li pz 99 0.417765 6 Li px - 70 0.270194 5 Li px 130 -0.270094 7 Li pz + 33 0.600389 2 H s 53 -0.599777 4 H s + 131 -0.488491 7 Li s 73 0.472514 5 Li s + 129 0.464111 7 Li py 71 -0.452914 5 Li py + 101 -0.432293 6 Li pz 99 0.423070 6 Li px + 70 0.266864 5 Li px 130 -0.266717 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.074196D-02 - MO Center= -1.0D-01, 5.0D-01, -1.3D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.069816D-02 + MO Center= -9.9D-02, 5.3D-01, -1.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.584075 1 Li s 102 -1.021892 6 Li s - 10 -0.526932 1 Li s 71 -0.508011 5 Li py - 150 -0.510393 8 H s 129 -0.507775 7 Li py - 73 -0.413354 5 Li s 131 -0.411297 7 Li s - 127 0.308143 7 Li s 69 0.293817 5 Li s + 14 1.588499 1 Li s 102 -1.010253 6 Li s + 10 -0.543188 1 Li s 71 -0.512851 5 Li py + 129 -0.512547 7 Li py 150 -0.513510 8 H s + 73 -0.420613 5 Li s 131 -0.419642 7 Li s + 127 0.317781 7 Li s 69 0.302909 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.436856D-02 - MO Center= 2.4D-01, 2.0D+00, 2.6D-01, r^2= 3.1D+01 + Vector 17 Occ=0.000000D+00 E=-7.419707D-02 + MO Center= 2.5D-01, 1.9D+00, 2.7D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.997165 1 Li s 131 -4.182851 7 Li s - 73 -4.116873 5 Li s 102 -1.758110 6 Li s - 10 1.137886 1 Li s 16 0.918822 1 Li py - 134 0.781944 7 Li pz 74 0.761604 5 Li px - 15 0.714939 1 Li px 17 0.716571 1 Li pz + 14 8.924351 1 Li s 131 -4.116838 7 Li s + 73 -4.041655 5 Li s 102 -1.837591 6 Li s + 10 1.150926 1 Li s 16 0.898043 1 Li py + 134 0.769883 7 Li pz 74 0.748278 5 Li px + 15 0.708306 1 Li px 17 0.711647 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.255374D-02 - MO Center= 3.6D-01, -9.2D-01, 3.2D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.243962D-02 + MO Center= 3.5D-01, -9.1D-01, 3.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.932234 4 H s 33 0.922254 2 H s - 101 -0.812827 6 Li pz 99 0.807881 6 Li px - 73 0.694391 5 Li s 131 -0.677010 7 Li s - 130 0.493116 7 Li pz 70 -0.474219 5 Li px - 13 -0.393873 1 Li pz 11 0.385236 1 Li px + 53 -0.942697 4 H s 33 0.931638 2 H s + 101 -0.823247 6 Li pz 99 0.818225 6 Li px + 73 0.743070 5 Li s 131 -0.726951 7 Li s + 130 0.497647 7 Li pz 70 -0.478398 5 Li px + 13 -0.397066 1 Li pz 11 0.388426 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.065595D-02 - MO Center= 4.6D-01, -1.1D-01, 4.6D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.053179D-02 + MO Center= 4.4D-01, -5.4D-02, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.295455 6 Li s 14 -2.103220 1 Li s - 150 2.093413 8 H s 43 -1.652552 3 H s - 98 1.068050 6 Li s 127 -0.924699 7 Li s - 131 -0.921775 7 Li s 69 -0.915463 5 Li s - 73 -0.904723 5 Li s 104 0.829038 6 Li py + 102 3.218481 6 Li s 14 -2.205697 1 Li s + 150 2.136361 8 H s 43 -1.675842 3 H s + 98 1.042774 6 Li s 127 -0.936120 7 Li s + 69 -0.926961 5 Li s 128 -0.826396 7 Li px + 131 -0.828083 7 Li s 72 -0.807538 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.491018D-02 - MO Center= 4.4D-01, -1.3D+00, 4.2D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.472385D-02 + MO Center= 4.3D-01, -1.2D+00, 4.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.661384 6 Li s 73 -3.446768 5 Li s - 131 -3.446439 7 Li s 14 -2.136684 1 Li s - 43 -1.745801 3 H s 98 1.573916 6 Li s - 53 -1.348771 4 H s 33 -1.340680 2 H s - 103 -1.305200 6 Li px 105 -1.286316 6 Li pz + 102 9.913501 6 Li s 73 -3.688043 5 Li s + 131 -3.690379 7 Li s 14 -1.913857 1 Li s + 43 -1.759423 3 H s 98 1.621337 6 Li s + 53 -1.405370 4 H s 33 -1.397496 2 H s + 103 -1.346341 6 Li px 105 -1.326860 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.198962D-02 - MO Center= -7.5D-01, -2.3D+00, -7.3D-01, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.166198D-02 + MO Center= -7.4D-01, -2.2D+00, -7.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.328514 6 Li s 14 -1.987997 1 Li s - 10 1.356675 1 Li s 98 -1.162523 6 Li s - 73 -1.066091 5 Li s 131 -1.011206 7 Li s - 43 -0.858551 3 H s 150 0.831577 8 H s - 100 -0.807130 6 Li py 15 -0.794308 1 Li px + 102 3.588432 6 Li s 14 -2.701477 1 Li s + 10 1.335487 1 Li s 98 -1.223278 6 Li s + 15 -0.888554 1 Li px 43 -0.888183 3 H s + 150 0.872729 8 H s 73 -0.856369 5 Li s + 100 -0.851645 6 Li py 17 -0.845965 1 Li pz - Vector 22 Occ=0.000000D+00 E=-6.132206D-02 - MO Center= 5.0D-01, -1.8D-02, 5.2D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.118089D-02 + MO Center= 4.8D-01, -5.1D-02, 5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.611028 7 Li s 73 2.590497 5 Li s - 103 -1.298125 6 Li px 105 1.274366 6 Li pz - 76 1.061961 5 Li pz 132 -1.067159 7 Li px - 99 -1.019976 6 Li px 101 1.024545 6 Li pz - 17 -0.897796 1 Li pz 13 -0.837650 1 Li pz + 131 -2.830000 7 Li s 73 2.797689 5 Li s + 103 -1.281544 6 Li px 105 1.250829 6 Li pz + 132 -1.087178 7 Li px 76 1.081655 5 Li pz + 101 1.035555 6 Li pz 99 -1.027663 6 Li px + 13 -0.851915 1 Li pz 11 0.825682 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.596452D-02 - MO Center= 2.0D+00, -3.7D-01, 2.0D+00, r^2= 3.4D+01 + Vector 23 Occ=0.000000D+00 E=-5.578078D-02 + MO Center= 2.0D+00, -3.6D-01, 1.9D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.400882 1 Li s 102 -6.608816 6 Li s - 73 -3.595561 5 Li s 131 -3.583721 7 Li s - 10 3.120346 1 Li s 150 -1.987887 8 H s - 15 1.897413 1 Li px 17 1.846371 1 Li pz - 103 1.771120 6 Li px 105 1.767700 6 Li pz + 14 13.504712 1 Li s 102 -5.740978 6 Li s + 73 -3.598243 5 Li s 131 -3.586845 7 Li s + 10 3.179000 1 Li s 150 -1.994409 8 H s + 15 1.775939 1 Li px 17 1.728233 1 Li pz + 43 1.713521 3 H s 103 1.609055 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.250287D-02 - MO Center= -1.1D+00, 1.6D+00, -8.3D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.195438D-02 + MO Center= -1.1D+00, 1.6D+00, -8.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.805446 7 Li px 17 0.764787 1 Li pz - 76 -0.741088 5 Li pz 15 -0.728117 1 Li px - 128 0.663136 7 Li px 72 -0.642657 5 Li pz - 103 0.597323 6 Li px 13 0.582038 1 Li pz - 11 -0.563843 1 Li px 105 -0.550025 6 Li pz + 17 -0.842748 1 Li pz 15 0.808141 1 Li px + 73 -0.704405 5 Li s 128 -0.668973 7 Li px + 132 -0.661750 7 Li px 72 0.646199 5 Li pz + 13 -0.594437 1 Li pz 76 0.594293 5 Li pz + 11 0.577304 1 Li px 127 -0.510314 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.179516D-02 - MO Center= -1.0D+00, 9.3D-01, -1.3D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.122517D-02 + MO Center= -1.0D+00, 9.0D-01, -1.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.621482 6 Li s 131 -3.324724 7 Li s - 73 -3.290596 5 Li s 14 2.623169 1 Li s - 98 1.621943 6 Li s 43 -1.193370 3 H s - 134 1.087019 7 Li pz 74 1.077795 5 Li px - 16 0.963112 1 Li py 76 -0.957605 5 Li pz + 102 3.808495 6 Li s 131 -3.195696 7 Li s + 14 3.163522 1 Li s 73 -3.128621 5 Li s + 98 1.556315 6 Li s 43 -1.141652 3 H s + 134 1.058192 7 Li pz 74 1.046895 5 Li px + 16 0.959539 1 Li py 76 -0.910385 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.766560D-02 - MO Center= 7.9D-01, -2.7D+00, 7.8D-01, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-4.697891D-02 + MO Center= 8.6D-01, -2.7D+00, 8.4D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.502497 1 Li s 73 -3.658710 5 Li s - 131 -3.622499 7 Li s 102 3.022651 6 Li s - 98 1.763068 6 Li s 16 1.568829 1 Li py - 33 -1.519208 2 H s 53 -1.514844 4 H s - 104 1.315128 6 Li py 103 -1.248605 6 Li px + 14 4.222930 1 Li s 73 -3.532045 5 Li s + 131 -3.505217 7 Li s 102 3.042906 6 Li s + 98 2.007968 6 Li s 33 -1.646396 2 H s + 53 -1.643187 4 H s 16 1.523451 1 Li py + 104 1.263879 6 Li py 103 -1.228541 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.623862D-02 + Vector 27 Occ=0.000000D+00 E=-4.567880D-02 MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.167179 7 Li s 73 5.137046 5 Li s - 17 2.078994 1 Li pz 15 -2.054191 1 Li px - 132 -1.037406 7 Li px 76 1.024011 5 Li pz - 69 0.817142 5 Li s 127 -0.818673 7 Li s - 33 0.537280 2 H s 53 -0.530726 4 H s + 131 -5.146543 7 Li s 73 5.101844 5 Li s + 17 2.053521 1 Li pz 15 -2.032524 1 Li px + 132 -1.035880 7 Li px 76 1.018300 5 Li pz + 69 0.880015 5 Li s 127 -0.881771 7 Li s + 33 0.569576 2 H s 53 -0.563715 4 H s - Vector 28 Occ=0.000000D+00 E=-4.296478D-02 - MO Center= -1.4D+00, -3.7D-01, -1.4D+00, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.224604D-02 + MO Center= -1.4D+00, -3.8D-01, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.914305 6 Li s 73 -6.560766 5 Li s - 131 -6.387901 7 Li s 10 -2.284509 1 Li s - 16 2.111204 1 Li py 104 2.031821 6 Li py - 98 1.729629 6 Li s 103 -1.693770 6 Li px - 105 -1.659248 6 Li pz 76 -1.168247 5 Li pz + 102 13.694837 6 Li s 73 -6.790576 5 Li s + 131 -6.631689 7 Li s 10 -2.319092 1 Li s + 16 2.125223 1 Li py 104 2.009133 6 Li py + 98 1.899091 6 Li s 103 -1.629657 6 Li px + 105 -1.593097 6 Li pz 76 -1.221890 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.011855D-02 - MO Center= 5.2D-01, -1.6D+00, 5.9D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.937516D-02 + MO Center= 4.9D-01, -1.5D+00, 5.2D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.434155 5 Li s 131 -2.968723 7 Li s - 76 1.228812 5 Li pz 132 -1.101462 7 Li px - 74 -1.022166 5 Li px 134 0.989345 7 Li pz - 105 0.942111 6 Li pz 103 -0.917829 6 Li px - 133 -0.874736 7 Li py 75 0.773367 5 Li py + 73 2.198023 5 Li s 131 -1.891159 7 Li s + 76 1.057917 5 Li pz 133 -1.051463 7 Li py + 75 0.973272 5 Li py 132 -0.976595 7 Li px + 74 -0.833735 5 Li px 105 0.796999 6 Li pz + 134 0.799915 7 Li pz 103 -0.791122 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.993463D-02 - MO Center= -1.7D+00, -1.4D+00, -1.8D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.899626D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.953269 6 Li s 73 -6.445155 5 Li s - 131 -6.362121 7 Li s 14 6.083390 1 Li s - 16 2.352471 1 Li py 98 1.790314 6 Li s - 132 -1.677507 7 Li px 76 -1.640081 5 Li pz - 15 1.378555 1 Li px 17 1.259860 1 Li pz + 102 6.623261 6 Li s 73 -6.391827 5 Li s + 14 6.165318 1 Li s 131 -6.184359 7 Li s + 16 2.305440 1 Li py 98 1.848598 6 Li s + 76 -1.598726 5 Li pz 132 -1.601124 7 Li px + 15 1.363608 1 Li px 17 1.245686 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.584280D-02 - MO Center= -9.6D-01, -1.0D+00, 7.5D-01, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.535937D-02 + MO Center= -2.9D-01, -1.2D+00, -7.9D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 27.543935 7 Li s 73 -12.989675 5 Li s - 14 -9.467771 1 Li s 17 -5.942871 1 Li pz - 102 -5.337377 6 Li s 133 -4.798291 7 Li py - 15 4.696153 1 Li px 134 -4.147124 7 Li pz - 127 3.664501 7 Li s 69 -3.231677 5 Li s + 131 -22.479355 7 Li s 73 20.464186 5 Li s + 17 5.591151 1 Li pz 15 -5.383564 1 Li px + 127 -3.919833 7 Li s 69 3.805578 5 Li s + 133 3.787798 7 Li py 75 -3.459084 5 Li py + 134 3.437841 7 Li pz 74 -3.099944 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.577876D-02 - MO Center= 1.2D+00, -4.0D-01, -6.1D-01, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.483833D-02 + MO Center= 5.1D-01, -2.3D-01, 2.0D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.507924 5 Li s 14 -22.914571 1 Li s - 102 -11.452561 6 Li s 131 8.283315 7 Li s - 75 -4.577278 5 Li py 74 -3.779208 5 Li px - 15 -3.681258 1 Li px 76 3.566732 5 Li pz - 104 -2.440793 6 Li py 105 2.351300 6 Li pz + 14 25.666558 1 Li s 73 -19.178440 5 Li s + 131 -17.070511 7 Li s 102 11.204914 6 Li s + 75 3.508855 5 Li py 133 3.102754 7 Li py + 74 2.903709 5 Li px 76 -2.890272 5 Li pz + 134 2.649897 7 Li pz 132 -2.635480 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.707063D-02 - MO Center= -3.3D-01, -8.6D-01, -3.6D-01, r^2= 9.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.608334D-02 + MO Center= -3.2D-01, -8.8D-01, -3.4D-01, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.488230 1 Li s 102 -25.619940 6 Li s - 16 5.110212 1 Li py 104 -4.206135 6 Li py - 131 -3.930171 7 Li s 73 -3.562105 5 Li s - 103 3.262993 6 Li px 105 3.274145 6 Li pz - 74 3.054639 5 Li px 134 3.065595 7 Li pz + 14 33.084567 1 Li s 102 -26.015611 6 Li s + 16 5.070269 1 Li py 104 -4.262506 6 Li py + 131 -3.512827 7 Li s 103 3.345290 6 Li px + 105 3.305336 6 Li pz 73 -3.187572 5 Li s + 134 3.018737 7 Li pz 74 2.983015 5 Li px - Vector 34 Occ=0.000000D+00 E=-2.614458D-02 - MO Center= 5.8D-01, -8.0D-01, 5.5D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.509556D-02 + MO Center= 6.0D-01, -8.6D-01, 5.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.485295 6 Li px 105 -4.228878 6 Li pz - 74 -2.866692 5 Li px 134 2.865675 7 Li pz - 17 1.745533 1 Li pz 131 1.541001 7 Li s - 15 -1.461980 1 Li px 73 -1.399567 5 Li s - 132 1.244053 7 Li px 133 -1.208807 7 Li py + 103 4.431790 6 Li px 105 -4.245857 6 Li pz + 74 -2.758482 5 Li px 134 2.726525 7 Li pz + 131 2.183731 7 Li s 73 -2.015982 5 Li s + 17 1.408452 1 Li pz 133 -1.345953 7 Li py + 75 1.322239 5 Li py 132 1.218365 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.573296D-02 - MO Center= 1.2D+00, -1.8D+00, 1.2D+00, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.458393D-02 + MO Center= 1.3D+00, -1.8D+00, 1.2D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.188386 1 Li s 102 -41.556525 6 Li s - 105 7.912148 6 Li pz 103 7.866106 6 Li px - 15 7.742844 1 Li px 17 7.676780 1 Li pz - 10 -2.695015 1 Li s 131 -1.930004 7 Li s - 127 1.768643 7 Li s 69 1.705079 5 Li s + 14 45.174483 1 Li s 102 -41.685882 6 Li s + 103 7.896524 6 Li px 105 7.916583 6 Li pz + 15 7.706418 1 Li px 17 7.677157 1 Li pz + 10 -2.480639 1 Li s 131 -1.876586 7 Li s + 127 1.757912 7 Li s 69 1.696910 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.256375D-02 - MO Center= -1.2D+00, 2.0D-01, -1.2D+00, r^2= 8.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.145162D-02 + MO Center= -1.1D+00, -1.5D-01, -1.2D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.058623 5 Li s 131 -8.004825 7 Li s - 132 -4.420154 7 Li px 76 4.398020 5 Li pz - 105 2.650128 6 Li pz 15 2.619482 1 Li px - 17 -2.589525 1 Li pz 103 -2.546198 6 Li px - 13 1.718803 1 Li pz 11 -1.692495 1 Li px + 131 -4.335286 7 Li s 73 4.276903 5 Li s + 132 -4.035954 7 Li px 76 3.998990 5 Li pz + 15 3.835823 1 Li px 17 -3.768641 1 Li pz + 105 2.586170 6 Li pz 103 -2.441252 6 Li px + 13 1.842338 1 Li pz 11 -1.811758 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.053230D-02 - MO Center= -4.6D-01, 1.9D+00, -1.8D-01, r^2= 7.9D+01 + Vector 37 Occ=0.000000D+00 E=-1.937173D-02 + MO Center= -6.2D-01, 2.3D+00, -1.6D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.905117 5 Li s 131 -21.528546 7 Li s - 15 -7.478232 1 Li px 17 7.088544 1 Li pz - 75 -4.491050 5 Li py 74 -4.361255 5 Li px - 133 4.361421 7 Li py 134 4.194589 7 Li pz - 127 3.879710 7 Li s 69 -3.628178 5 Li s + 73 24.414793 5 Li s 131 -22.426568 7 Li s + 15 -7.163659 1 Li px 17 6.528072 1 Li pz + 75 -4.583967 5 Li py 74 -4.537971 5 Li px + 133 4.410778 7 Li py 134 4.290226 7 Li pz + 127 3.730039 7 Li s 69 -3.358170 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.964183D-02 - MO Center= -1.2D+00, 3.1D-01, -1.5D+00, r^2= 7.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.885159D-02 + MO Center= -1.0D+00, 3.1D-01, -1.5D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.935366 1 Li s 131 -15.029313 7 Li s - 73 -13.145514 5 Li s 102 -12.598536 6 Li s - 17 6.053839 1 Li pz 15 5.479232 1 Li px - 10 4.473261 1 Li s 16 3.750306 1 Li py - 69 -3.676331 5 Li s 127 -3.416539 7 Li s + 14 42.393281 1 Li s 131 -16.010969 7 Li s + 102 -13.182446 6 Li s 73 -13.087745 5 Li s + 17 6.307056 1 Li pz 15 5.474189 1 Li px + 10 4.572505 1 Li s 16 4.041692 1 Li py + 69 -3.579984 5 Li s 98 -3.524604 6 Li s - Vector 39 Occ=0.000000D+00 E=-1.871059D-02 - MO Center= 4.0D-01, -1.5D+00, 4.7D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.767357D-02 + MO Center= 3.7D-01, -1.7D+00, 4.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.553944 1 Li s 131 -13.183791 7 Li s - 73 -12.730757 5 Li s 102 10.229398 6 Li s - 98 -6.861266 6 Li s 16 5.174876 1 Li py - 134 3.244124 7 Li pz 74 3.123721 5 Li px - 53 2.728949 4 H s 33 2.650038 2 H s + 14 14.414435 1 Li s 131 -12.601673 7 Li s + 73 -12.165055 5 Li s 102 10.194397 6 Li s + 98 -6.821631 6 Li s 16 5.123258 1 Li py + 134 3.177079 7 Li pz 74 3.063039 5 Li px + 53 2.548553 4 H s 33 2.468136 2 H s - Vector 40 Occ=0.000000D+00 E=-1.344486D-02 - MO Center= -1.7D-01, -5.7D-01, -1.5D-01, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.273938D-02 + MO Center= -2.2D-01, -4.4D-01, -2.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -35.967995 6 Li s 14 32.804576 1 Li s - 10 9.451731 1 Li s 103 5.531652 6 Li px - 98 -5.498298 6 Li s 105 5.465527 6 Li pz - 15 3.742834 1 Li px 17 3.740516 1 Li pz - 11 3.170556 1 Li px 13 3.155437 1 Li pz + 102 37.072295 6 Li s 14 -31.819193 1 Li s + 10 -9.567958 1 Li s 103 -5.719020 6 Li px + 105 -5.646994 6 Li pz 98 5.476153 6 Li s + 15 -3.696203 1 Li px 17 -3.692404 1 Li pz + 11 -3.215129 1 Li px 13 -3.200545 1 Li pz - Vector 41 Occ=0.000000D+00 E=-6.859621D-03 - MO Center= -3.4D-01, -7.9D-01, -3.0D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-6.200619D-03 + MO Center= -3.8D-01, -8.5D-01, -3.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.021047 1 Li s 102 -22.847114 6 Li s - 98 -5.971740 6 Li s 15 3.943639 1 Li px - 17 3.909031 1 Li pz 103 3.419820 6 Li px - 105 3.354758 6 Li pz 43 -2.493773 3 H s - 33 2.291305 2 H s 53 2.301313 4 H s + 14 24.193972 1 Li s 102 -20.282572 6 Li s + 98 -5.788553 6 Li s 15 3.722762 1 Li px + 17 3.690224 1 Li pz 103 3.022430 6 Li px + 105 2.963313 6 Li pz 33 2.557084 2 H s + 53 2.566249 4 H s 43 -2.400917 3 H s - Vector 42 Occ=0.000000D+00 E=-2.326307D-03 - MO Center= -3.6D-01, 1.5D+00, -3.4D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.941073D-03 + MO Center= -3.6D-01, 1.5D+00, -3.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.708994 1 Li s 131 -11.719074 7 Li s - 73 -11.606517 5 Li s 102 8.422086 6 Li s - 10 4.434992 1 Li s 98 2.797309 6 Li s - 69 -2.621095 5 Li s 127 -2.598829 7 Li s - 16 2.565930 1 Li py 43 2.530725 3 H s + 14 14.640308 1 Li s 131 -11.666312 7 Li s + 73 -11.533735 5 Li s 102 8.336821 6 Li s + 10 4.444858 1 Li s 98 2.868955 6 Li s + 16 2.574313 1 Li py 69 -2.569156 5 Li s + 127 -2.545284 7 Li s 43 2.520947 3 H s - Vector 43 Occ=0.000000D+00 E= 3.190561D-03 - MO Center= -5.5D-01, -1.3D+00, -5.5D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.645707D-03 + MO Center= -5.4D-01, -1.3D+00, -5.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.252117 5 Li s 131 -8.939233 7 Li s - 15 -3.549454 1 Li px 17 3.527214 1 Li pz - 74 -1.146670 5 Li px 75 -1.105754 5 Li py - 134 1.101501 7 Li pz 76 1.057142 5 Li pz - 133 1.039338 7 Li py 99 -1.011008 6 Li px + 73 9.278172 5 Li s 131 -8.971697 7 Li s + 15 -3.563585 1 Li px 17 3.547304 1 Li pz + 74 -1.149989 5 Li px 75 -1.115428 5 Li py + 134 1.105027 7 Li pz 76 1.052164 5 Li pz + 133 1.049472 7 Li py 99 -1.007122 6 Li px - Vector 44 Occ=0.000000D+00 E= 7.334490D-03 - MO Center= -6.5D-01, 6.9D-01, -6.8D-01, r^2= 4.6D+01 + Vector 44 Occ=0.000000D+00 E= 7.971227D-03 + MO Center= -6.6D-01, 7.7D-01, -6.9D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.447762 1 Li s 73 -12.573908 5 Li s - 131 -12.394284 7 Li s 15 3.344974 1 Li px - 17 3.324455 1 Li pz 102 -3.194538 6 Li s - 75 2.310469 5 Li py 76 -2.302154 5 Li pz - 133 2.269972 7 Li py 16 2.225457 1 Li py + 14 29.018228 1 Li s 73 -12.578621 5 Li s + 131 -12.403629 7 Li s 102 -3.708444 6 Li s + 15 3.424901 1 Li px 17 3.404461 1 Li pz + 75 2.329416 5 Li py 16 2.284719 1 Li py + 76 -2.289112 5 Li pz 133 2.290506 7 Li py - Vector 45 Occ=0.000000D+00 E= 1.028311D-02 - MO Center= -3.7D-01, -2.4D-01, -3.7D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 1.062588D-02 + MO Center= -3.7D-01, -2.9D-01, -3.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.855754 1 Li s 102 -12.052612 6 Li s - 10 8.908092 1 Li s 127 -6.606159 7 Li s - 69 -6.542847 5 Li s 98 -4.217158 6 Li s - 11 2.744417 1 Li px 13 2.737476 1 Li pz - 16 2.599615 1 Li py 15 2.540167 1 Li px + 14 18.324659 1 Li s 102 -11.364893 6 Li s + 10 8.982665 1 Li s 127 -6.632925 7 Li s + 69 -6.568720 5 Li s 98 -4.439015 6 Li s + 11 2.774199 1 Li px 13 2.764063 1 Li pz + 16 2.642286 1 Li py 12 2.476718 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.102950D-02 - MO Center= -3.5D-01, -1.0D+00, -3.4D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.157224D-02 + MO Center= -3.4D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.663061 5 Li s 131 -15.659030 7 Li s - 33 -6.064746 2 H s 53 6.026888 4 H s - 15 -3.584363 1 Li px 17 3.546517 1 Li pz - 75 -2.703864 5 Li py 133 2.700960 7 Li py - 134 2.032472 7 Li pz 74 -2.004865 5 Li px + 73 15.800164 5 Li s 131 -15.778502 7 Li s + 33 -6.202826 2 H s 53 6.170485 4 H s + 15 -3.592075 1 Li px 17 3.556555 1 Li pz + 75 -2.743978 5 Li py 133 2.734857 7 Li py + 134 2.050567 7 Li pz 74 -2.023075 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.610008D-02 - MO Center= -5.4D-01, 6.5D-01, -4.7D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.659171D-02 + MO Center= -5.5D-01, 6.4D-01, -4.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.326239 5 Li s 131 -12.790745 7 Li s - 127 2.985174 7 Li s 69 -2.892944 5 Li s - 134 2.611656 7 Li pz 74 -2.546457 5 Li px - 76 2.557494 5 Li pz 132 -2.371493 7 Li px - 15 -1.797239 1 Li px 33 -1.778750 2 H s + 73 13.732347 5 Li s 131 -12.801326 7 Li s + 127 3.031645 7 Li s 69 -2.908760 5 Li s + 76 2.641231 5 Li pz 134 2.633702 7 Li pz + 74 -2.574621 5 Li px 132 -2.360257 7 Li px + 33 -1.873848 2 H s 15 -1.820151 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.710604D-02 - MO Center= 3.8D-01, -1.4D+00, 2.7D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.726885D-02 + MO Center= 4.4D-01, -1.4D+00, 2.8D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.489555 6 Li s 131 -10.388276 7 Li s - 73 -9.488305 5 Li s 98 -8.252302 6 Li s - 53 3.018233 4 H s 103 -2.966333 6 Li px - 33 2.853877 2 H s 105 -2.798268 6 Li pz - 132 -2.516320 7 Li px 104 2.425601 6 Li py + 102 22.198902 6 Li s 131 -11.007628 7 Li s + 73 -9.589732 5 Li s 98 -8.381987 6 Li s + 53 3.144697 4 H s 103 -3.095402 6 Li px + 33 2.913631 2 H s 105 -2.870499 6 Li pz + 132 -2.626017 7 Li px 104 2.467536 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.314329D-02 - MO Center= -7.9D-01, -1.4D+00, -7.6D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.346158D-02 + MO Center= -8.3D-01, -1.4D+00, -7.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.821422 1 Li s 102 12.547636 6 Li s - 131 -12.372744 7 Li s 73 -12.236385 5 Li s - 98 -10.400118 6 Li s 10 4.293075 1 Li s - 33 3.401365 2 H s 53 3.311211 4 H s - 16 2.637999 1 Li py 11 2.373486 1 Li px + 102 12.681465 6 Li s 14 12.017475 1 Li s + 131 -12.076677 7 Li s 73 -11.915657 5 Li s + 98 -10.245551 6 Li s 10 4.232392 1 Li s + 33 3.310882 2 H s 53 3.199824 4 H s + 16 2.532230 1 Li py 11 2.352015 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.625806D-02 - MO Center= -2.2D-01, -7.8D-01, -2.6D-01, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.654061D-02 + MO Center= -2.1D-01, -8.0D-01, -2.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.560356 7 Li s 73 21.315012 5 Li s - 17 5.093112 1 Li pz 15 -4.824732 1 Li px - 33 4.003434 2 H s 53 -3.913062 4 H s - 75 -3.523831 5 Li py 133 3.504211 7 Li py - 134 3.022777 7 Li pz 69 -2.921411 5 Li s + 131 -21.341375 7 Li s 73 21.103883 5 Li s + 17 5.037870 1 Li pz 15 -4.756362 1 Li px + 33 4.143859 2 H s 53 -4.050474 4 H s + 75 -3.513328 5 Li py 133 3.491622 7 Li py + 134 2.975771 7 Li pz 69 -2.865057 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.085660D-02 - MO Center= -1.9D-01, -1.0D+00, -2.8D-01, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.112780D-02 + MO Center= -2.0D-01, -1.0D+00, -2.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.881788 1 Li s 102 -18.527290 6 Li s - 73 -9.914900 5 Li s 131 -8.445343 7 Li s - 17 4.582587 1 Li pz 15 4.558922 1 Li px - 10 -4.144746 1 Li s 33 3.980052 2 H s - 53 3.797409 4 H s 103 3.580933 6 Li px + 14 38.447642 1 Li s 102 -18.095632 6 Li s + 73 -10.302108 5 Li s 131 -9.013929 7 Li s + 15 4.604140 1 Li px 17 4.583971 1 Li pz + 10 -4.090166 1 Li s 33 3.997236 2 H s + 53 3.901162 4 H s 103 3.459710 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.133181D-02 - MO Center= 1.9D-01, -4.0D-01, 1.8D-01, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.172492D-02 + MO Center= 1.9D-01, -3.8D-01, 1.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.511116 7 Li s 14 5.061437 1 Li s - 73 2.964640 5 Li s 105 2.956175 6 Li pz - 69 -2.843943 5 Li s 102 -2.376742 6 Li s - 127 2.191326 7 Li s 103 -2.087386 6 Li px - 53 1.886874 4 H s 101 -1.868634 6 Li pz + 131 5.329200 7 Li s 14 -4.048756 1 Li s + 73 -3.213720 5 Li s 105 -2.905768 6 Li pz + 69 2.781053 5 Li s 127 -2.249739 7 Li s + 103 2.226907 6 Li px 101 1.873231 6 Li pz + 102 1.819164 6 Li s 132 1.820440 7 Li px - Vector 53 Occ=0.000000D+00 E= 3.924543D-02 - MO Center= 9.0D-02, -4.0D-01, 9.1D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.950484D-02 + MO Center= 5.9D-02, -3.9D-01, 6.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.688374 6 Li s 69 5.845119 5 Li s - 127 5.868625 7 Li s 14 -5.322441 1 Li s - 98 -5.127329 6 Li s 53 -3.051627 4 H s - 33 -3.001252 2 H s 100 -2.782510 6 Li py - 128 2.566193 7 Li px 72 2.550541 5 Li pz + 102 -7.090723 6 Li s 14 6.542509 1 Li s + 69 -5.836712 5 Li s 127 -5.863148 7 Li s + 98 5.075578 6 Li s 53 3.231775 4 H s + 33 3.175070 2 H s 100 2.771735 6 Li py + 128 -2.569532 7 Li px 72 -2.550909 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.910781D-02 - MO Center= -8.3D-01, -1.3D+00, -8.1D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.937071D-02 + MO Center= -8.1D-01, -1.3D+00, -8.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.469250 1 Li s 10 -16.044999 1 Li s - 73 -9.375256 5 Li s 131 -9.399086 7 Li s - 98 6.290898 6 Li s 102 -5.749016 6 Li s - 127 4.770990 7 Li s 69 4.745212 5 Li s - 16 3.275139 1 Li py 33 -3.048555 2 H s + 14 25.324532 1 Li s 10 -16.040386 1 Li s + 73 -9.246117 5 Li s 131 -9.257033 7 Li s + 98 6.320440 6 Li s 102 -5.911893 6 Li s + 127 4.939417 7 Li s 69 4.912997 5 Li s + 16 3.234302 1 Li py 33 -3.241816 2 H s - Vector 55 Occ=0.000000D+00 E= 5.680132D-02 - MO Center= -3.5D-01, 7.0D-01, -3.5D-01, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.642593D-02 + MO Center= -2.9D-01, 7.7D-01, -2.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.953723 6 Li s 14 23.693642 1 Li s - 150 4.256905 8 H s 15 4.180512 1 Li px - 17 4.150344 1 Li pz 43 -4.169110 3 H s - 103 4.079759 6 Li px 105 4.028381 6 Li pz - 69 -2.231381 5 Li s 127 -2.218888 7 Li s + 102 -26.139114 6 Li s 14 24.602103 1 Li s + 150 4.376697 8 H s 43 -4.328232 3 H s + 15 4.302012 1 Li px 17 4.272294 1 Li pz + 103 4.264033 6 Li px 105 4.209914 6 Li pz + 69 -2.058736 5 Li s 127 -2.042959 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.465913D-02 - MO Center= -8.3D-01, -1.2D+00, -8.1D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.466992D-02 + MO Center= -8.3D-01, -1.2D+00, -8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.211395 7 Li s 69 4.063374 5 Li s - 73 -3.282775 5 Li s 131 3.149468 7 Li s - 13 2.903055 1 Li pz 11 -2.870521 1 Li px - 17 -2.346480 1 Li pz 15 2.238653 1 Li px - 130 1.706688 7 Li pz 70 -1.609907 5 Li px + 127 -4.162600 7 Li s 69 3.968945 5 Li s + 73 -3.224278 5 Li s 131 3.081861 7 Li s + 11 -2.866315 1 Li px 13 2.877706 1 Li pz + 17 -2.355471 1 Li pz 15 2.244605 1 Li px + 130 1.683989 7 Li pz 70 -1.576051 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.582846D-02 - MO Center= -4.5D-01, -9.8D-03, -5.0D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.579631D-02 + MO Center= -5.2D-01, -1.4D-01, -5.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.409608 6 Li s 14 -17.625836 1 Li s - 43 4.125839 3 H s 69 -4.040950 5 Li s - 127 -3.680873 7 Li s 98 3.414472 6 Li s - 150 -3.297622 8 H s 103 -2.815385 6 Li px - 105 -2.791731 6 Li pz 104 2.114773 6 Li py + 102 18.552161 6 Li s 14 -16.734265 1 Li s + 69 -4.122190 5 Li s 43 3.978963 3 H s + 127 -3.723671 7 Li s 98 3.523128 6 Li s + 150 -3.133193 8 H s 103 -2.670841 6 Li px + 105 -2.652594 6 Li pz 12 2.111774 1 Li py - Vector 58 Occ=0.000000D+00 E= 7.065841D-02 - MO Center= 2.1D-01, -2.6D-01, 3.0D-01, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 7.089293D-02 + MO Center= 1.9D-01, -2.3D-01, 2.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.608834 5 Li s 131 -8.615025 7 Li s - 33 -4.965371 2 H s 53 4.455336 4 H s - 127 4.276706 7 Li s 69 -4.026608 5 Li s - 134 1.880035 7 Li pz 74 -1.808348 5 Li px - 76 1.681638 5 Li pz 17 1.660974 1 Li pz + 73 8.683263 5 Li s 131 -8.660582 7 Li s + 33 -4.904907 2 H s 53 4.520195 4 H s + 127 4.375733 7 Li s 69 -4.127986 5 Li s + 134 1.901925 7 Li pz 74 -1.834235 5 Li px + 76 1.692159 5 Li pz 17 1.660073 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.249246D-02 - MO Center= -3.4D-01, -7.0D-01, -3.6D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.347823D-02 + MO Center= -3.4D-01, -7.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.826017 1 Li s 102 -8.413564 6 Li s - 53 -6.951884 4 H s 10 6.765450 1 Li s - 33 -6.653033 2 H s 11 2.044793 1 Li px - 13 1.966011 1 Li pz 12 1.843632 1 Li py - 98 1.814860 6 Li s 73 -1.429708 5 Li s + 14 11.645223 1 Li s 102 -8.960714 6 Li s + 10 7.193905 1 Li s 53 -6.718475 4 H s + 33 -6.498214 2 H s 11 2.138554 1 Li px + 13 2.067740 1 Li pz 12 1.926444 1 Li py + 73 -1.478147 5 Li s 103 1.482429 6 Li px - Vector 60 Occ=0.000000D+00 E= 8.685627D-02 - MO Center= 3.8D-01, -5.8D-01, 3.6D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.703883D-02 + MO Center= 3.8D-01, -5.6D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.212177 1 Li s 98 -8.933104 6 Li s - 53 5.286698 4 H s 33 5.224313 2 H s - 10 5.000216 1 Li s 131 -4.294976 7 Li s - 73 -4.218467 5 Li s 69 -2.997617 5 Li s - 127 -2.984915 7 Li s 102 -2.829160 6 Li s + 14 11.823159 1 Li s 98 -9.099828 6 Li s + 53 5.632607 4 H s 33 5.562774 2 H s + 10 4.651115 1 Li s 131 -4.286611 7 Li s + 73 -4.208317 5 Li s 69 -2.943755 5 Li s + 127 -2.929574 7 Li s 99 2.701857 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.229042D-01 - MO Center= -1.6D-01, -4.2D-01, -1.7D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.228928D-01 + MO Center= -1.7D-01, -4.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.234259 1 Li s 14 2.209861 1 Li s - 98 -2.213768 6 Li s 131 -1.450362 7 Li s - 73 -1.387603 5 Li s 127 -1.046243 7 Li s - 69 -1.038627 5 Li s 94 0.940616 6 Li s - 32 -0.888849 2 H s 52 -0.889243 4 H s + 10 2.302139 1 Li s 14 2.212114 1 Li s + 98 -2.182421 6 Li s 131 -1.401024 7 Li s + 73 -1.340580 5 Li s 127 -1.023358 7 Li s + 69 -1.014509 5 Li s 94 0.956763 6 Li s + 32 -0.887183 2 H s 52 -0.886162 4 H s - Vector 62 Occ=0.000000D+00 E= 1.256851D-01 - MO Center= -5.4D-01, 2.0D-01, -1.6D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.258761D-01 + MO Center= -5.3D-01, 2.0D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.916323 5 Li s 131 -0.802788 7 Li s - 142 -0.740577 7 Li dxy 87 0.646339 5 Li dyz - 53 -0.630808 4 H s 33 0.549018 2 H s - 143 0.420034 7 Li dxz 52 -0.407677 4 H s - 10 -0.380545 1 Li s 32 0.378892 2 H s + 73 0.913223 5 Li s 131 -0.810644 7 Li s + 142 -0.749306 7 Li dxy 53 -0.745469 4 H s + 33 0.662640 2 H s 87 0.653828 5 Li dyz + 143 0.429050 7 Li dxz 52 -0.392968 4 H s + 144 -0.386075 7 Li dyy 10 -0.381224 1 Li s - Vector 63 Occ=0.000000D+00 E= 1.267315D-01 - MO Center= -1.6D-01, -2.6D-01, -5.4D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.269133D-01 + MO Center= -1.5D-01, -2.6D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.477699 1 Li s 14 3.091559 1 Li s - 98 -1.849667 6 Li s 102 -1.754569 6 Li s - 69 -1.652306 5 Li s 127 -1.623978 7 Li s - 12 1.254425 1 Li py 6 -1.049146 1 Li s - 11 1.042896 1 Li px 13 1.046011 1 Li pz + 10 4.330845 1 Li s 14 3.017238 1 Li s + 102 -1.814754 6 Li s 98 -1.668102 6 Li s + 69 -1.577939 5 Li s 127 -1.550566 7 Li s + 12 1.266275 1 Li py 6 -1.058887 1 Li s + 11 1.010841 1 Li px 13 1.014485 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.366084D-01 - MO Center= 7.5D-02, -6.5D-01, 4.3D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.365479D-01 + MO Center= 7.3D-02, -6.5D-01, 4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.728974 2 H s 53 -3.719775 4 H s - 52 0.874708 4 H s 13 -0.859353 1 Li pz - 32 -0.846111 2 H s 11 0.821512 1 Li px - 116 0.669977 6 Li dyz 113 -0.656641 6 Li dxy - 95 0.489180 6 Li px 97 -0.482151 6 Li pz + 33 3.776586 2 H s 53 -3.764208 4 H s + 52 0.884853 4 H s 13 -0.859564 1 Li pz + 32 -0.854686 2 H s 11 0.822460 1 Li px + 116 0.673935 6 Li dyz 113 -0.660463 6 Li dxy + 95 0.487881 6 Li px 146 -0.488022 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.664527D-01 - MO Center= -9.8D-01, -5.4D-01, 7.8D-01, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.665485D-01 + MO Center= -6.5D-01, -5.0D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.547793 2 H s 10 2.735665 1 Li s - 73 -2.639262 5 Li s 14 2.319678 1 Li s - 127 -1.786526 7 Li s 69 -1.362675 5 Li s - 102 1.329875 6 Li s 98 -1.053020 6 Li s - 12 1.035603 1 Li py 145 1.037338 7 Li dyz + 33 3.277052 2 H s 73 -2.007982 5 Li s + 53 -1.601308 4 H s 10 1.222849 1 Li s + 14 1.109662 1 Li s 127 -1.031786 7 Li s + 145 0.920008 7 Li dyz 144 -0.727747 7 Li dyy + 116 -0.718431 6 Li dyz 123 -0.687873 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.665960D-01 - MO Center= 7.6D-01, -5.4D-01, -9.8D-01, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.667875D-01 + MO Center= 4.2D-01, -5.6D-01, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.516761 4 H s 10 2.872918 1 Li s - 131 -2.679480 7 Li s 14 2.364331 1 Li s - 69 -1.844550 5 Li s 102 1.432954 6 Li s - 127 -1.433769 7 Li s 98 -1.113745 6 Li s - 12 1.081730 1 Li py 84 1.048548 5 Li dxy + 10 3.727826 1 Li s 53 3.311493 4 H s + 14 3.218149 1 Li s 131 -2.850767 7 Li s + 69 -2.296373 5 Li s 127 -2.094008 7 Li s + 73 -2.049680 5 Li s 102 1.917720 6 Li s + 33 1.743823 2 H s 98 -1.534510 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.800075D-01 + Vector 67 Occ=0.000000D+00 E= 1.806735D-01 MO Center= -4.4D-01, 1.3D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.252948 5 Li s 131 -2.230542 7 Li s - 33 -1.286772 2 H s 53 1.279304 4 H s - 85 -0.828651 5 Li dxz 143 0.819163 7 Li dxz - 145 0.803007 7 Li dyz 84 -0.785811 5 Li dxy - 86 -0.606147 5 Li dyy 144 0.606645 7 Li dyy + 73 2.288142 5 Li s 131 -2.264542 7 Li s + 33 -1.313496 2 H s 53 1.305023 4 H s + 145 0.816287 7 Li dyz 85 -0.806598 5 Li dxz + 84 -0.798021 5 Li dxy 143 0.796316 7 Li dxz + 86 -0.613451 5 Li dyy 144 0.613840 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.975587D-01 - MO Center= -9.4D-02, -7.0D-01, -1.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.976039D-01 + MO Center= -7.6D-02, -7.1D-01, -8.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.706935 2 H s 53 -3.645958 4 H s - 73 -1.547732 5 Li s 131 1.527739 7 Li s - 101 -0.898737 6 Li pz 99 0.886618 6 Li px - 9 -0.801712 1 Li pz 84 -0.797280 5 Li dxy - 145 0.798686 7 Li dyz 85 0.771904 5 Li dxz + 33 3.922830 2 H s 53 -3.856594 4 H s + 73 -1.692671 5 Li s 131 1.669964 7 Li s + 101 -0.907590 6 Li pz 99 0.895047 6 Li px + 9 -0.797466 1 Li pz 85 0.790037 5 Li dxz + 143 -0.786079 7 Li dxz 84 -0.773990 5 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.079457D-01 - MO Center= -5.5D-02, -5.1D-01, -5.5D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.082130D-01 + MO Center= -3.7D-02, -5.4D-01, -3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.613585 1 Li s 10 1.922462 1 Li s - 102 -1.336695 6 Li s 98 -1.323105 6 Li s - 94 1.108404 6 Li s 32 -0.866235 2 H s - 52 -0.852731 4 H s 99 0.835455 6 Li px - 142 -0.838361 7 Li dxy 87 -0.827416 5 Li dyz + 14 2.276292 1 Li s 10 1.566313 1 Li s + 102 -1.338761 6 Li s 94 1.204096 6 Li s + 98 -1.164338 6 Li s 33 -0.930571 2 H s + 53 -0.930727 4 H s 32 -0.844217 2 H s + 95 -0.836672 6 Li px 52 -0.830351 4 H s - Vector 70 Occ=0.000000D+00 E= 2.125835D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.129804D-01 + MO Center= 1.3D-01, -1.0D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.894751 1 Li s 53 3.002357 4 H s - 33 2.976411 2 H s 14 2.678963 1 Li s - 127 -2.625018 7 Li s 69 -2.605930 5 Li s - 98 -2.407062 6 Li s 131 -1.725865 7 Li s - 73 -1.695349 5 Li s 114 1.295109 6 Li dxz + 10 3.912406 1 Li s 53 3.171992 4 H s + 33 3.138042 2 H s 14 2.887849 1 Li s + 98 -2.718868 6 Li s 127 -2.604760 7 Li s + 69 -2.585308 5 Li s 131 -1.858407 7 Li s + 73 -1.821074 5 Li s 114 1.288486 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.238425D-01 - MO Center= -2.3D-01, -9.2D-01, -2.5D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.239268D-01 + MO Center= -2.6D-01, -9.1D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.561437 6 Li s 98 -4.042169 6 Li s - 14 -2.745753 1 Li s 69 2.425090 5 Li s - 10 -2.405831 1 Li s 127 2.309950 7 Li s - 95 1.196868 6 Li px 33 1.142143 2 H s - 97 1.086664 6 Li pz 73 -1.017714 5 Li s + 102 4.548634 6 Li s 98 -3.960592 6 Li s + 14 -2.846540 1 Li s 10 -2.521356 1 Li s + 69 2.493350 5 Li s 127 2.372785 7 Li s + 95 1.211232 6 Li px 33 1.094143 2 H s + 97 1.098293 6 Li pz 72 1.027454 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.292360D-01 + Vector 72 Occ=0.000000D+00 E= 2.292746D-01 MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.464244 4 H s 33 2.297941 2 H s - 131 2.125434 7 Li s 73 -2.034725 5 Li s - 52 -1.997264 4 H s 32 1.920325 2 H s - 29 -1.326780 1 Li dzz 24 1.310775 1 Li dxx - 127 -1.291365 7 Li s 69 1.148768 5 Li s + 53 -2.567690 4 H s 33 2.396242 2 H s + 131 2.169238 7 Li s 73 -2.078355 5 Li s + 52 -2.022586 4 H s 32 1.939648 2 H s + 29 -1.334293 1 Li dzz 127 -1.339168 7 Li s + 24 1.318084 1 Li dxx 69 1.192541 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.434236D-01 + Vector 73 Occ=0.000000D+00 E= 2.433625D-01 MO Center= 1.5D-01, -1.0D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.014791 1 Li s 98 -5.517161 6 Li s - 33 4.763069 2 H s 53 4.722454 4 H s - 73 -2.647394 5 Li s 10 -2.612711 1 Li s - 131 -2.529823 7 Li s 32 2.222441 2 H s - 52 2.124521 4 H s 6 -1.608034 1 Li s + 14 7.085976 1 Li s 98 -5.599093 6 Li s + 33 4.903628 2 H s 53 4.862026 4 H s + 73 -2.715060 5 Li s 10 -2.686324 1 Li s + 131 -2.593789 7 Li s 32 2.282247 2 H s + 52 2.181669 4 H s 6 -1.645209 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.612910D-01 - MO Center= 3.4D-01, -6.4D-01, 2.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.610089D-01 + MO Center= 3.3D-01, -6.3D-01, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.103217 5 Li s 127 -3.042855 7 Li s - 131 2.900081 7 Li s 73 -2.731190 5 Li s - 53 -2.421625 4 H s 33 2.084942 2 H s - 52 -1.693895 4 H s 32 1.501208 2 H s - 87 -1.471594 5 Li dyz 142 1.394194 7 Li dxy + 69 3.145307 5 Li s 127 -3.079063 7 Li s + 131 2.970732 7 Li s 73 -2.786511 5 Li s + 53 -2.522827 4 H s 33 2.157290 2 H s + 52 -1.744457 4 H s 32 1.534117 2 H s + 87 -1.485944 5 Li dyz 142 1.402908 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.702137D-01 - MO Center= -6.4D-01, -9.6D-01, -6.1D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.697148D-01 + MO Center= -6.2D-01, -9.6D-01, -5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.129098 1 Li s 10 -2.939012 1 Li s - 73 -2.662727 5 Li s 131 -2.516854 7 Li s - 33 1.800206 2 H s 32 1.788945 2 H s - 53 1.736781 4 H s 52 1.714609 4 H s - 98 1.547783 6 Li s 27 1.211193 1 Li dyy + 14 5.816108 1 Li s 10 -3.029289 1 Li s + 73 -2.659651 5 Li s 131 -2.492222 7 Li s + 33 2.036799 2 H s 53 1.960757 4 H s + 32 1.912356 2 H s 52 1.825077 4 H s + 98 1.470232 6 Li s 27 1.214493 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.772286D-01 - MO Center= -8.3D-02, -6.3D-01, -4.6D-03, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.772288D-01 + MO Center= -1.1D-01, -6.4D-01, -3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.383953 1 Li s 102 -5.741558 6 Li s - 10 3.319754 1 Li s 32 -3.153260 2 H s - 33 -3.131212 2 H s 53 -2.988710 4 H s - 52 -2.937141 4 H s 94 2.870427 6 Li s - 123 2.230395 7 Li s 65 2.076597 5 Li s + 14 6.606676 1 Li s 102 -5.835838 6 Li s + 10 3.303834 1 Li s 32 -3.152704 2 H s + 33 -3.142162 2 H s 53 -2.990359 4 H s + 52 -2.930461 4 H s 94 2.938148 6 Li s + 123 2.247475 7 Li s 65 2.089430 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.037508D-01 - MO Center= 6.2D-03, -3.8D-01, -2.4D-03, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.031883D-01 + MO Center= 1.0D-02, -3.9D-01, -1.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.754802 7 Li s 73 5.696457 5 Li s - 52 5.257226 4 H s 32 -5.131224 2 H s - 53 3.554293 4 H s 33 -3.392584 2 H s - 97 2.892430 6 Li pz 65 -2.756165 5 Li s - 123 2.751866 7 Li s 95 -2.659271 6 Li px + 131 5.746140 7 Li s 73 -5.684496 5 Li s + 52 -5.344172 4 H s 32 5.211702 2 H s + 53 -3.782401 4 H s 33 3.610419 2 H s + 97 -2.953898 6 Li pz 65 2.779113 5 Li s + 123 -2.770370 7 Li s 95 2.713165 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.117629D-01 - MO Center= 1.1D-01, -6.2D-01, 1.3D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.115761D-01 + MO Center= 1.1D-01, -6.1D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.099487 6 Li s 14 8.504533 1 Li s - 10 -7.037418 1 Li s 98 4.689940 6 Li s - 94 4.504392 6 Li s 95 -3.421736 6 Li px - 97 -3.356882 6 Li pz 7 -3.020670 1 Li px - 9 -2.998478 1 Li pz 6 -2.778193 1 Li s + 102 -9.019024 6 Li s 14 8.488566 1 Li s + 10 -7.080536 1 Li s 98 4.717728 6 Li s + 94 4.495729 6 Li s 95 -3.408328 6 Li px + 97 -3.340652 6 Li pz 7 -2.987649 1 Li px + 9 -2.967039 1 Li pz 6 -2.746731 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.199652D-01 - MO Center= -1.5D-01, 6.5D-01, -1.9D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.207428D-01 + MO Center= -1.5D-01, 6.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.614313 6 Li s 14 -7.177975 1 Li s - 94 -1.794222 6 Li s 95 1.742112 6 Li px - 97 1.645517 6 Li pz 7 1.511544 1 Li px - 26 1.506756 1 Li dxz 9 1.482420 1 Li pz - 10 -1.477532 1 Li s 73 -1.471427 5 Li s + 102 9.938257 6 Li s 14 -7.439039 1 Li s + 94 -1.841199 6 Li s 95 1.789790 6 Li px + 97 1.692836 6 Li pz 7 1.574367 1 Li px + 26 1.555744 1 Li dxz 9 1.543979 1 Li pz + 73 -1.501752 5 Li s 69 1.398283 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.353809D-01 - MO Center= -1.9D-01, -3.1D-01, -2.3D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.357008D-01 + MO Center= -1.8D-01, -2.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.040765 1 Li s 102 -11.390599 6 Li s - 98 2.538316 6 Li s 26 -2.516341 1 Li dxz - 7 -1.937297 1 Li px 95 -1.921923 6 Li px - 94 1.859025 6 Li s 9 -1.796104 1 Li pz - 97 -1.792523 6 Li pz 15 1.736509 1 Li px + 14 12.071790 1 Li s 102 -11.312702 6 Li s + 26 -2.495551 1 Li dxz 98 2.478130 6 Li s + 7 -1.957130 1 Li px 95 -1.911824 6 Li px + 94 1.815784 6 Li s 15 1.763920 1 Li px + 9 -1.751231 1 Li pz 97 -1.741649 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.383895D-01 - MO Center= -5.1D-01, -5.9D-02, -5.2D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.377498D-01 + MO Center= -5.2D-01, -4.2D-02, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.553273 5 Li s 131 -4.540768 7 Li s - 69 -2.212497 5 Li s 127 1.992078 7 Li s - 65 -1.721884 5 Li s 25 1.576287 1 Li dxy - 28 -1.549406 1 Li dyz 32 1.514249 2 H s - 123 1.485822 7 Li s 9 -1.465223 1 Li pz + 73 4.508383 5 Li s 131 -4.506073 7 Li s + 69 -2.214664 5 Li s 127 1.928339 7 Li s + 65 -1.740380 5 Li s 25 1.584598 1 Li dxy + 28 -1.542080 1 Li dyz 32 1.549062 2 H s + 9 -1.508704 1 Li pz 123 1.445601 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.449731D-01 - MO Center= -4.3D-01, 3.9D-01, -4.1D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.457529D-01 + MO Center= -4.2D-01, 3.8D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.499537 1 Li s 102 -4.824136 6 Li s - 65 -1.597677 5 Li s 123 -1.604990 7 Li s - 6 -1.497251 1 Li s 144 1.262470 7 Li dyy - 98 1.249965 6 Li s 86 1.239134 5 Li dyy - 33 -1.218459 2 H s 53 -1.175938 4 H s + 14 7.369056 1 Li s 102 -4.714494 6 Li s + 65 -1.575355 5 Li s 123 -1.576476 7 Li s + 6 -1.454952 1 Li s 33 -1.311472 2 H s + 53 -1.273762 4 H s 98 1.275458 6 Li s + 144 1.270247 7 Li dyy 86 1.251468 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.565989D-01 - MO Center= -1.6D-01, -8.3D-02, -1.7D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.563351D-01 + MO Center= -1.6D-01, -9.5D-02, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.248844 7 Li s 73 5.207276 5 Li s - 33 2.174277 2 H s 53 -2.171217 4 H s - 32 2.097859 2 H s 52 -2.090857 4 H s - 97 -1.578787 6 Li pz 95 1.570417 6 Li px - 86 1.160114 5 Li dyy 144 -1.157010 7 Li dyy + 131 -4.987559 7 Li s 73 4.948800 5 Li s + 33 2.306993 2 H s 53 -2.303934 4 H s + 32 2.083837 2 H s 52 -2.071718 4 H s + 95 1.576580 6 Li px 97 -1.583937 6 Li pz + 86 1.136085 5 Li dyy 144 -1.134024 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.599601D-01 - MO Center= -6.1D-01, -7.6D-02, -5.9D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.601239D-01 + MO Center= -6.1D-01, -7.5D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.297302 5 Li s 131 -5.313571 7 Li s - 65 -1.787718 5 Li s 69 -1.794612 5 Li s - 123 1.783325 7 Li s 127 1.752445 7 Li s - 17 1.486554 1 Li pz 15 -1.445579 1 Li px - 68 -1.075507 5 Li pz 124 1.067673 7 Li px + 73 5.480873 5 Li s 131 -5.502032 7 Li s + 65 -1.832184 5 Li s 123 1.823618 7 Li s + 69 -1.805124 5 Li s 127 1.758883 7 Li s + 17 1.510864 1 Li pz 15 -1.469198 1 Li px + 75 -1.077353 5 Li py 133 1.073294 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.726996D-01 - MO Center= 5.8D-02, 5.2D-01, 7.0D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.722552D-01 + MO Center= 4.1D-02, 7.7D-01, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.043930 6 Li s 14 -3.113467 1 Li s - 69 -2.259877 5 Li s 127 -2.259681 7 Li s - 10 1.875166 1 Li s 94 1.794657 6 Li s - 65 -1.645969 5 Li s 123 -1.646641 7 Li s - 43 1.497829 3 H s 32 -1.192056 2 H s + 102 4.059637 6 Li s 14 -2.780656 1 Li s + 69 -2.435264 5 Li s 127 -2.435874 7 Li s + 10 2.218507 1 Li s 65 -1.681989 5 Li s + 123 -1.682377 7 Li s 43 1.646586 3 H s + 94 1.653265 6 Li s 42 -1.147827 3 H s - Vector 86 Occ=0.000000D+00 E= 3.775763D-01 - MO Center= -5.0D-01, -4.6D-01, -5.3D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.777309D-01 + MO Center= -4.5D-01, -4.5D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.882596 1 Li s 6 3.097636 1 Li s - 14 -2.551233 1 Li s 69 -2.114587 5 Li s - 127 -2.125159 7 Li s 27 -1.778448 1 Li dyy - 24 -1.456309 1 Li dxx 29 -1.460642 1 Li dzz - 33 1.385021 2 H s 53 1.390185 4 H s + 10 4.449101 1 Li s 6 2.841729 1 Li s + 127 -1.860298 7 Li s 69 -1.851037 5 Li s + 27 -1.680882 1 Li dyy 98 -1.498589 6 Li s + 24 -1.385078 1 Li dxx 29 -1.389191 1 Li dzz + 33 1.293209 2 H s 53 1.293913 4 H s - Vector 87 Occ=0.000000D+00 E= 3.825906D-01 - MO Center= -7.7D-03, -2.5D-01, -1.3D-02, r^2= 1.6D+01 + Vector 87 Occ=0.000000D+00 E= 3.819915D-01 + MO Center= -3.2D-02, -5.5D-01, -3.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.281604 1 Li s 73 -6.952665 5 Li s - 131 -6.970062 7 Li s 10 -3.585527 1 Li s - 6 -2.603154 1 Li s 94 -2.135644 6 Li s - 16 1.849656 1 Li py 112 1.765760 6 Li dxx - 117 1.767476 6 Li dzz 115 1.389238 6 Li dyy + 14 14.555495 1 Li s 73 -6.928763 5 Li s + 131 -6.950698 7 Li s 10 -3.989971 1 Li s + 6 -2.834125 1 Li s 94 -2.127804 6 Li s + 16 1.857339 1 Li py 112 1.826008 6 Li dxx + 117 1.825329 6 Li dzz 115 1.421296 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.884450D-01 - MO Center= 2.5D-01, -6.0D-01, 2.7D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.896240D-01 + MO Center= 2.3D-01, -5.9D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.944703 2 H s 53 -1.905545 4 H s - 131 1.806968 7 Li s 73 -1.739132 5 Li s - 126 1.021365 7 Li pz 66 -0.985323 5 Li px - 32 0.877090 2 H s 112 -0.877699 6 Li dxx - 52 -0.871369 4 H s 117 0.827516 6 Li dzz + 33 2.072500 2 H s 53 -2.033004 4 H s + 131 1.883579 7 Li s 73 -1.855227 5 Li s + 126 1.029656 7 Li pz 66 -0.994368 5 Li px + 112 -0.897876 6 Li dxx 32 0.882814 2 H s + 52 -0.865213 4 H s 117 0.854200 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 3.906325D-01 - MO Center= -1.8D-01, -1.1D+00, -1.6D-01, r^2= 9.0D+00 + Vector 89 Occ=0.000000D+00 E= 3.906119D-01 + MO Center= -1.8D-01, -1.1D+00, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.682412 1 Li s 98 -2.079731 6 Li s - 94 -1.896895 6 Li s 73 -1.698660 5 Li s - 131 -1.673231 7 Li s 32 1.096005 2 H s - 52 1.061798 4 H s 115 0.968890 6 Li dyy - 11 0.946525 1 Li px 13 0.930346 1 Li pz + 14 2.991120 1 Li s 98 -2.080872 6 Li s + 94 -1.916333 6 Li s 73 -1.822033 5 Li s + 131 -1.810470 7 Li s 32 1.098798 2 H s + 52 1.073375 4 H s 115 0.977240 6 Li dyy + 16 0.926041 1 Li py 11 0.920927 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.100651D-01 - MO Center= 2.1D-01, -6.2D-01, 1.4D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.099187D-01 + MO Center= 2.1D-01, -6.3D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.782788 2 H s 52 -2.775812 4 H s - 95 2.546333 6 Li px 97 -2.545499 6 Li pz - 112 -1.109407 6 Li dxx 117 1.082531 6 Li dzz - 73 0.988733 5 Li s 131 -0.983520 7 Li s - 66 -0.924128 5 Li px 126 0.870928 7 Li pz + 32 2.695514 2 H s 52 -2.687456 4 H s + 95 2.497187 6 Li px 97 -2.496552 6 Li pz + 112 -1.067777 6 Li dxx 117 1.041326 6 Li dzz + 73 0.980959 5 Li s 131 -0.973683 7 Li s + 66 -0.909373 5 Li px 126 0.856139 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.207060D-01 - MO Center= 6.5D-01, -1.5D+00, 6.5D-01, r^2= 8.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.206746D-01 + MO Center= 6.4D-01, -1.5D+00, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.285693 6 Li pz 95 2.215610 6 Li px - 102 -2.140834 6 Li s 52 1.954003 4 H s - 32 1.882062 2 H s 114 -1.653000 6 Li dxz - 26 1.617196 1 Li dxz 117 -1.596221 6 Li dzz - 112 -1.574346 6 Li dxx 96 1.423823 6 Li py + 97 2.349744 6 Li pz 95 2.279488 6 Li px + 102 -2.130420 6 Li s 52 1.935665 4 H s + 32 1.867450 2 H s 114 -1.714053 6 Li dxz + 26 1.658481 1 Li dxz 117 -1.640544 6 Li dzz + 112 -1.618807 6 Li dxx 53 1.474468 4 H s - Vector 92 Occ=0.000000D+00 E= 4.227903D-01 - MO Center= -5.8D-01, -3.9D-01, -5.6D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.227627D-01 + MO Center= -5.8D-01, -3.8D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.048119 1 Li s 32 -2.796862 2 H s - 52 -2.679853 4 H s 67 -2.055559 5 Li py - 125 -2.047560 7 Li py 146 1.704565 7 Li dzz - 83 1.690519 5 Li dxx 8 -1.677806 1 Li py - 86 1.636250 5 Li dyy 126 -1.639745 7 Li pz + 14 2.905276 1 Li s 32 -2.763903 2 H s + 52 -2.645570 4 H s 67 -2.068443 5 Li py + 125 -2.061319 7 Li py 146 1.695792 7 Li dzz + 83 1.680669 5 Li dxx 8 -1.671746 1 Li py + 86 1.632386 5 Li dyy 102 -1.635999 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.287750D-01 - MO Center= -4.3D-01, -1.3D+00, -4.4D-01, r^2= 8.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.290584D-01 + MO Center= -4.2D-01, -1.3D+00, -4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.531865 1 Li s 7 2.291244 1 Li px - 26 2.245537 1 Li dxz 9 2.159762 1 Li pz - 131 -1.995099 7 Li s 73 -1.958316 5 Li s - 114 -1.860270 6 Li dxz 95 1.790775 6 Li px - 97 1.791109 6 Li pz 8 -1.678533 1 Li py + 14 4.524024 1 Li s 7 2.255192 1 Li px + 26 2.217247 1 Li dxz 9 2.122212 1 Li pz + 131 -1.991072 7 Li s 73 -1.952682 5 Li s + 114 -1.802207 6 Li dxz 95 1.707041 6 Li px + 97 1.704744 6 Li pz 8 -1.681658 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.499512D-01 - MO Center= -4.4D-01, -1.5D-01, -4.0D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.511273D-01 + MO Center= -4.5D-01, -1.3D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.681360 1 Li pz 7 3.575533 1 Li px - 28 -2.338609 1 Li dyz 25 2.302074 1 Li dxy - 126 -2.259557 7 Li pz 66 2.208111 5 Li px - 67 2.210676 5 Li py 125 -2.216671 7 Li py - 146 2.194226 7 Li dzz 83 -2.149960 5 Li dxx + 9 -3.659590 1 Li pz 7 3.553510 1 Li px + 28 -2.357951 1 Li dyz 25 2.320941 1 Li dxy + 67 2.266986 5 Li py 125 -2.270570 7 Li py + 126 -2.268701 7 Li pz 66 2.217746 5 Li px + 146 2.204881 7 Li dzz 83 -2.161823 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.672808D-01 - MO Center= -3.8D-02, -9.5D-01, -3.6D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.682232D-01 + MO Center= -6.7D-02, -9.8D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.579927 2 H s 52 -4.596396 4 H s - 33 -1.603591 2 H s 53 1.554405 4 H s - 131 -1.328754 7 Li s 73 1.296925 5 Li s - 67 -1.240733 5 Li py 87 -1.231003 5 Li dyz - 125 1.229253 7 Li py 142 1.225589 7 Li dxy + 32 4.699960 2 H s 52 -4.711711 4 H s + 33 -1.438598 2 H s 53 1.375925 4 H s + 9 -1.353969 1 Li pz 7 1.268465 1 Li px + 131 -1.270954 7 Li s 73 1.242489 5 Li s + 87 -1.230354 5 Li dyz 142 1.225700 7 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.841947D-01 - MO Center= -2.5D-01, 2.5D-01, -2.7D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.846449D-01 + MO Center= -2.5D-01, 3.3D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.736459 4 H s 24 2.640988 1 Li dxx - 32 -2.640961 2 H s 29 2.623450 1 Li dzz - 7 2.550609 1 Li px 9 2.523345 1 Li pz - 42 2.095019 3 H s 149 -1.870048 8 H s - 53 1.852921 4 H s 33 1.827201 2 H s + 52 -2.696458 4 H s 24 2.613914 1 Li dxx + 29 2.593678 1 Li dzz 32 -2.586539 2 H s + 7 2.522065 1 Li px 9 2.489946 1 Li pz + 42 2.182681 3 H s 149 -1.942691 8 H s + 43 -1.849255 3 H s 150 1.780955 8 H s - Vector 97 Occ=0.000000D+00 E= 5.097052D-01 - MO Center= 2.2D-01, -1.7D-01, 2.1D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.101600D-01 + MO Center= 2.2D-01, -2.4D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.487538 6 Li s 32 -3.722756 2 H s - 52 -3.671524 4 H s 14 -3.372632 1 Li s - 33 3.143701 2 H s 53 3.155664 4 H s - 98 -2.773481 6 Li s 10 2.344862 1 Li s - 127 -2.186831 7 Li s 69 -2.137386 5 Li s + 102 4.485373 6 Li s 32 -3.913940 2 H s + 52 -3.865608 4 H s 14 -3.380954 1 Li s + 33 3.091572 2 H s 53 3.105961 4 H s + 98 -2.752620 6 Li s 10 2.262143 1 Li s + 127 -2.142422 7 Li s 69 -2.093413 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.292817D-01 + MO Center= -1.5D-01, -4.1D-02, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.101294 2 H s 33 -2.077194 2 H s + 52 -2.074918 4 H s 53 2.013408 4 H s + 9 1.785072 1 Li pz 7 -1.737762 1 Li px + 25 -1.211059 1 Li dxy 28 1.212571 1 Li dyz + 66 -1.017410 5 Li px 126 0.996414 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.364782D-01 + MO Center= 2.0D-01, 7.4D-01, 2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.286914 6 Li s 14 -9.323295 1 Li s + 95 3.144049 6 Li px 97 3.037148 6 Li pz + 43 2.957460 3 H s 150 -2.786186 8 H s + 149 2.698215 8 H s 112 -2.643769 6 Li dxx + 42 -2.584656 3 H s 117 -2.585065 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.657275D-01 + MO Center= -1.6D-01, 3.4D-01, 1.2D-04, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.396453 2 H s 52 -2.350456 4 H s + 73 2.228110 5 Li s 123 -2.146836 7 Li s + 131 -2.041441 7 Li s 65 1.975116 5 Li s + 97 -1.473277 6 Li pz 33 -1.363388 2 H s + 95 1.358516 6 Li px 141 1.045354 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.666606D-01 + MO Center= 5.1D-04, 3.1D-01, -1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -4.247148 6 Li s 14 3.963848 1 Li s + 53 3.234138 4 H s 6 3.001702 1 Li s + 33 3.006831 2 H s 94 1.791390 6 Li s + 10 1.709833 1 Li s 42 1.709778 3 H s + 102 -1.618593 6 Li s 43 -1.600991 3 H s + + Vector 102 Occ=0.000000D+00 E= 6.638700D-01 + MO Center= -1.3D-01, 1.3D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.631025 1 Li s 6 2.720500 1 Li s + 94 2.710350 6 Li s 131 -2.577840 7 Li s + 73 -2.546368 5 Li s 8 -2.424331 1 Li py + 27 -2.309591 1 Li dyy 29 -2.283971 1 Li dzz + 24 -2.255150 1 Li dxx 68 1.711345 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.464796D-01 + MO Center= 4.8D-02, -9.6D-01, 5.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.036342 4 H s 32 4.007473 2 H s + 97 -0.817425 6 Li pz 24 0.787485 1 Li dxx + 29 -0.775420 1 Li dzz 124 -0.779234 7 Li px + 95 0.770072 6 Li px 68 0.760378 5 Li pz + 9 -0.679969 1 Li pz 7 0.675493 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.567899D-01 + MO Center= 2.8D-01, -5.1D-01, 5.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.028076 6 Li s 14 2.700881 1 Li s + 10 2.256460 1 Li s 32 -1.943315 2 H s + 52 -1.951756 4 H s 98 -1.746383 6 Li s + 102 -1.520879 6 Li s 65 1.383937 5 Li s + 123 1.187886 7 Li s 7 -1.075542 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.651238D-01 + MO Center= -1.4D-01, -9.8D-01, 8.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.957042 1 Li pz 7 -1.743880 1 Li px + 123 -1.430168 7 Li s 33 -1.311051 2 H s + 65 1.307067 5 Li s 53 1.294755 4 H s + 29 1.140932 1 Li dzz 24 -0.982432 1 Li dxx + 127 0.978582 7 Li s 28 0.949484 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.089287D-01 + MO Center= 1.4D-01, 9.1D-01, 1.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.988204 1 Li s 102 -1.603606 6 Li s + 94 1.571049 6 Li s 7 -1.411790 1 Li px + 9 -1.331675 1 Li pz 32 1.121333 2 H s + 52 1.058431 4 H s 26 -0.790182 1 Li dxz + 24 -0.711828 1 Li dxx 97 -0.691333 6 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.141857D-01 + MO Center= 2.9D-01, 1.4D+00, 2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.729406 2 H s 52 -0.697237 4 H s + 47 0.689350 3 H px 154 -0.685290 8 H px + 49 -0.655810 3 H pz 156 0.648307 8 H pz + 112 -0.559421 6 Li dxx 117 0.532348 6 Li dzz + 95 0.495399 6 Li px 97 -0.485912 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.225856D-01 + MO Center= 1.7D-01, 1.3D+00, 1.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.879950 4 H s 32 1.806407 2 H s + 98 1.437918 6 Li s 65 -1.274529 5 Li s + 123 -1.216352 7 Li s 102 -1.209827 6 Li s + 10 -1.127522 1 Li s 33 -0.998257 2 H s + 53 -0.958579 4 H s 73 0.773447 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.345335D-01 + MO Center= 1.2D-01, 2.2D-01, 2.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.418659 7 Li s 65 -1.215872 5 Li s + 32 -1.049114 2 H s 69 -0.809021 5 Li s + 52 0.795295 4 H s 142 -0.780063 7 Li dxy + 87 0.712148 5 Li dyz 131 -0.713305 7 Li s + 127 0.707076 7 Li s 146 -0.676195 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 8.552559D-01 + MO Center= 1.3D-01, 1.3D+00, 1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844554 2 H s 52 1.847232 4 H s + 94 -1.352928 6 Li s 102 1.174035 6 Li s + 97 1.120779 6 Li pz 95 1.114628 6 Li px + 155 -0.938689 8 H py 48 0.932843 3 H py + 123 -0.849679 7 Li s 65 -0.775035 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.120468D-01 + MO Center= 1.5D-01, -4.9D-01, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.234236 6 Li s 53 1.326165 4 H s + 123 -1.308643 7 Li s 33 1.288627 2 H s + 65 -1.240564 5 Li s 115 -1.167148 6 Li dyy + 69 -1.090912 5 Li s 127 -1.074926 7 Li s + 52 -0.946267 4 H s 102 0.945533 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.086580D+00 + MO Center= -2.6D-01, 2.8D-01, -5.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.765592 5 Li dxy 139 -0.703449 7 Li dyz + 81 0.686060 5 Li dyz 136 -0.654586 7 Li dxy + 77 -0.563071 5 Li dxx 140 0.520057 7 Li dzz + 84 -0.390624 5 Li dxy 87 -0.367243 5 Li dyz + 145 0.357864 7 Li dyz 142 0.353225 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.097167D+00 + MO Center= -5.0D-01, 3.2D-01, -2.7D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.395426 1 Li s 139 -0.954558 7 Li dyz + 78 -0.914978 5 Li dxy 10 0.677130 1 Li s + 136 -0.626022 7 Li dxy 81 -0.564418 5 Li dyz + 131 -0.560832 7 Li s 73 -0.546215 5 Li s + 145 0.504392 7 Li dyz 84 0.479631 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.105166D+00 + MO Center= 9.1D-01, 2.8D-01, -1.6D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.278662 4 H s 79 -1.132571 5 Li dxz + 65 -1.099068 5 Li s 52 0.905455 4 H s + 80 0.775233 5 Li dyy 97 0.764508 6 Li pz + 78 -0.745572 5 Li dxy 33 -0.727780 2 H s + 85 0.604898 5 Li dxz 98 -0.589865 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.106177D+00 + MO Center= -1.6D+00, 2.2D-01, 9.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.310376 6 Li s 137 1.148587 7 Li dxz + 33 -1.083627 2 H s 123 0.997511 7 Li s + 102 -0.795888 6 Li s 138 -0.790936 7 Li dyy + 32 -0.740898 2 H s 95 -0.674983 6 Li px + 143 -0.630144 7 Li dxz 73 0.586466 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.133350D+00 + MO Center= -5.9D-01, -6.0D-02, -3.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.112963 7 Li s 65 1.952734 5 Li s + 32 1.038544 2 H s 9 1.020028 1 Li pz + 145 -1.022468 7 Li dyz 52 -1.015001 4 H s + 131 0.996103 7 Li s 7 -0.963519 1 Li px + 73 -0.963184 5 Li s 84 0.937677 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.134792D+00 + MO Center= -3.8D-01, 1.4D-01, -3.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.075928 5 Li s 123 -1.031572 7 Li s + 137 -0.821860 7 Li dxz 79 0.811208 5 Li dxz + 82 -0.803916 5 Li dzz 86 -0.789418 5 Li dyy + 135 0.785647 7 Li dxx 144 0.775101 7 Li dyy + 32 -0.702804 2 H s 52 0.705418 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.136365D+00 + MO Center= -3.8D-01, -5.6D-01, -6.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.821200 1 Li s 10 3.592799 1 Li s + 65 -1.688273 5 Li s 98 -1.510444 6 Li s + 123 -1.480816 7 Li s 69 -1.458235 5 Li s + 94 -1.404098 6 Li s 127 -1.377627 7 Li s + 27 -1.301966 1 Li dyy 84 -0.820844 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.147685D+00 + MO Center= 4.0D-01, -7.6D-01, 2.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.998414 6 Li s 53 -2.306517 4 H s + 33 -2.159914 2 H s 102 -1.931893 6 Li s + 98 1.654048 6 Li s 10 1.471811 1 Li s + 65 1.370299 5 Li s 123 1.284755 7 Li s + 131 1.249813 7 Li s 115 -1.222599 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.156302D+00 + MO Center= 4.3D-03, -1.7D-01, -4.8D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.099101 6 Li s 33 1.447037 2 H s + 65 1.143940 5 Li s 32 1.120510 2 H s + 98 -1.103999 6 Li s 73 -1.055284 5 Li s + 112 -1.014038 6 Li dxx 14 0.999933 1 Li s + 115 -0.938584 6 Li dyy 82 -0.923133 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.157339D+00 + MO Center= -8.6D-02, -5.6D-01, 4.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.862708 7 Li s 53 1.712068 4 H s + 52 1.465458 4 H s 131 -1.302625 7 Li s + 65 -1.280711 5 Li s 33 -1.164562 2 H s + 32 -1.073150 2 H s 127 1.037423 7 Li s + 94 1.028738 6 Li s 146 -0.874664 7 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.171020D+00 + MO Center= 2.8D-01, -1.4D+00, 2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.218220 6 Li s 98 1.434860 6 Li s + 117 -1.184775 6 Li dzz 112 -1.173593 6 Li dxx + 6 1.143124 1 Li s 110 1.037319 6 Li dyz + 107 0.995688 6 Li dxy 26 -0.910321 1 Li dxz + 115 -0.902658 6 Li dyy 20 0.852489 1 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.178067D+00 + MO Center= -6.0D-01, -1.3D+00, -6.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757053 6 Li s 112 -0.964452 6 Li dxx + 117 -0.949626 6 Li dzz 6 0.914993 1 Li s + 123 -0.866618 7 Li s 115 -0.851877 6 Li dyy + 21 -0.835320 1 Li dyy 65 -0.794668 5 Li s + 108 0.773344 6 Li dxz 14 -0.767320 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.193890D+00 + MO Center= 4.1D-02, -1.2D+00, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.588863 1 Li s 94 -2.819390 6 Li s + 65 2.545576 5 Li s 27 -1.270734 1 Li dyy + 114 -1.235840 6 Li dxz 108 1.212375 6 Li dxz + 98 -1.178551 6 Li s 102 1.127882 6 Li s + 95 1.108191 6 Li px 53 -1.090153 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.194673D+00 + MO Center= -4.8D-01, -1.2D+00, -3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.559859 1 Li s 123 2.393033 7 Li s + 94 -1.866866 6 Li s 33 -1.365803 2 H s + 23 -0.942778 1 Li dzz 32 0.941962 2 H s + 114 -0.892860 6 Li dxz 108 0.888240 6 Li dxz + 27 -0.875070 1 Li dyy 53 0.862864 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.203524D+00 + MO Center= 5.2D-01, -1.3D+00, 5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.420191 7 Li s 65 -1.195380 5 Li s + 107 1.172723 6 Li dxy 110 -1.175749 6 Li dyz + 53 -1.101619 4 H s 33 1.070964 2 H s + 73 -0.861927 5 Li s 131 0.852275 7 Li s + 146 -0.717288 7 Li dzz 144 -0.707365 7 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.211383D+00 + MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.127805 1 Li s 94 -1.735121 6 Li s + 98 -1.187004 6 Li s 32 -1.105526 2 H s + 52 -1.089526 4 H s 14 -1.009600 1 Li s + 19 0.893474 1 Li dxy 22 0.857148 1 Li dyz + 102 0.828838 6 Li s 115 0.790848 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.249812D+00 + MO Center= -5.7D-01, -9.9D-01, -5.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.681612 6 Li s 10 -2.242402 1 Li s + 20 1.471501 1 Li dxz 6 -1.401533 1 Li s + 69 1.382881 5 Li s 127 1.388787 7 Li s + 26 -1.058323 1 Li dxz 143 -0.934358 7 Li dxz + 85 -0.923394 5 Li dxz 8 -0.853304 1 Li py + + Vector 129 Occ=0.000000D+00 E= 1.284294D+00 + MO Center= -8.5D-01, -1.1D+00, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.138897 1 Li dyz 25 -1.120880 1 Li dxy + 22 -1.062388 1 Li dyz 19 1.041876 1 Li dxy + 65 0.942134 5 Li s 123 -0.853033 7 Li s + 9 0.809899 1 Li pz 7 -0.790576 1 Li px + 24 -0.611557 1 Li dxx 29 0.599974 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.315833D+00 + MO Center= 2.2D-01, 2.5D+00, 2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.001224 8 H s 41 5.969454 3 H s + 47 2.739095 3 H px 154 2.731707 8 H px + 49 2.713056 3 H pz 156 2.706535 8 H pz + 14 1.855926 1 Li s 102 -1.621378 6 Li s + 6 -1.392038 1 Li s 42 1.328234 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.383839D+00 + MO Center= 2.0D-01, -7.9D-01, 2.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.041305 7 Li s 65 2.953428 5 Li s + 98 -1.295989 6 Li s 146 -1.280252 7 Li dzz + 83 -1.243971 5 Li dxx 141 -1.125198 7 Li dxx + 88 -1.095268 5 Li dzz 144 -1.047117 7 Li dyy + 86 -1.020359 5 Li dyy 14 0.866540 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.450023D+00 + MO Center= 2.2D-01, -7.4D-01, 1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.726428 5 Li s 123 -8.559945 7 Li s + 83 -3.039142 5 Li dxx 86 -3.001274 5 Li dyy + 146 2.986068 7 Li dzz 88 -2.937498 5 Li dzz + 144 2.945041 7 Li dyy 141 2.882950 7 Li dxx + 80 -1.689026 5 Li dyy 138 1.669426 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.454017D+00 + MO Center= -4.1D-01, -1.9D-01, -4.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.694982 5 Li s 123 13.456899 7 Li s + 6 9.768238 1 Li s 94 5.175277 6 Li s + 88 -4.668199 5 Li dzz 86 -4.600862 5 Li dyy + 141 -4.585767 7 Li dxx 83 -4.542993 5 Li dxx + 144 -4.521647 7 Li dyy 146 -4.474165 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.480274D+00 + MO Center= -2.5D-01, 1.9D-02, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.004389 7 Li s 65 13.692268 5 Li s + 141 4.673146 7 Li dxx 144 4.623511 7 Li dyy + 88 -4.566224 5 Li dzz 86 -4.516733 5 Li dyy + 146 4.527154 7 Li dzz 83 -4.417643 5 Li dxx + 140 2.461447 7 Li dzz 77 -2.409979 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.529757D+00 + MO Center= 2.9D-01, -1.2D+00, 2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.189259 6 Li s 6 11.172862 1 Li s + 65 -8.029274 5 Li s 123 -8.014711 7 Li s + 112 -6.326446 6 Li dxx 117 -6.328468 6 Li dzz + 115 -6.036859 6 Li dyy 27 -4.083962 1 Li dyy + 24 -3.849753 1 Li dxx 29 -3.861934 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.570445D+00 + MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.388097 1 Li s 94 -13.285203 6 Li s + 24 -6.641373 1 Li dxx 29 -6.633295 1 Li dzz + 27 -6.120720 1 Li dyy 112 5.198276 6 Li dxx + 117 5.185306 6 Li dzz 115 4.448886 6 Li dyy + 123 -3.817336 7 Li s 65 -3.785302 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.259849D+00 + MO Center= 3.0D-01, 2.7D+00, 3.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.367642 1 Li s 131 -1.958776 7 Li s + 73 -1.938443 5 Li s 148 1.820371 8 H s + 149 -1.231295 8 H s 41 1.210796 3 H s + 42 -1.196814 3 H s 147 -1.202124 8 H s + 40 -1.045299 3 H s 43 0.815030 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.339616D+00 + MO Center= 2.2D-01, 2.7D+00, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.060670 6 Li s 41 3.719400 3 H s + 148 -3.481094 8 H s 14 -3.442971 1 Li s + 42 -2.231771 3 H s 149 2.011434 8 H s + 43 1.795177 3 H s 150 -1.618271 8 H s + 40 -1.186184 3 H s 147 1.025440 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.387776D+00 + MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.136157 4 H s 32 3.074874 2 H s + 51 -2.041733 4 H s 31 -2.006266 2 H s + 53 -1.825581 4 H s 33 -1.804640 2 H s + 98 1.425825 6 Li s 50 1.181871 4 H s + 30 1.161246 2 H s 6 0.895351 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395268D+00 + MO Center= 1.7D-01, -1.2D+00, 2.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.448563 2 H s 52 -3.397835 4 H s + 31 -2.066477 2 H s 51 2.030262 4 H s + 33 -1.246297 2 H s 53 1.211798 4 H s + 30 1.182705 2 H s 50 -1.161550 4 H s + 97 -0.754996 6 Li pz 95 0.744269 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.190701D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.621745 8 H s 41 0.607549 3 H s + 14 0.569050 1 Li s 44 0.526528 3 H px + 151 -0.524263 8 H px 46 0.521635 3 H pz + 153 -0.519863 8 H pz 42 -0.459852 3 H s + 73 -0.420053 5 Li s 131 -0.420542 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.573946D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.906690 5 Li s 123 -0.884411 7 Li s + 153 0.623656 8 H pz 151 -0.617058 8 H px + 46 0.574973 3 H pz 44 -0.569286 3 H px + 156 -0.317451 8 H pz 154 0.314755 8 H px + 49 -0.301618 3 H pz 47 0.299511 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.610548D+00 + MO Center= 3.0D-01, 2.5D+00, 3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.386695 7 Li s 65 1.353159 5 Li s + 152 0.903969 8 H py 45 0.757049 3 H py + 6 -0.642472 1 Li s 141 -0.576309 7 Li dxx + 88 -0.569698 5 Li dzz 146 -0.554768 7 Li dzz + 83 -0.539088 5 Li dxx 14 -0.529328 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.743242D+00 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.114053 2 H s 52 -1.110273 4 H s + 35 -0.742966 2 H py 55 0.741681 4 H py + 38 0.513089 2 H py 58 -0.510744 4 H py + 56 0.403062 4 H pz 34 -0.397192 2 H px + 68 0.334702 5 Li pz 124 -0.334177 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.770672D+00 + MO Center= 1.5D-01, -8.0D-01, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.953400 6 Li s 32 0.872079 2 H s + 52 0.859720 4 H s 35 -0.715461 2 H py + 55 -0.714910 4 H py 10 -0.708427 1 Li s + 102 0.617771 6 Li s 14 -0.513919 1 Li s + 38 0.502962 2 H py 58 0.500998 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.799572D+00 + MO Center= 2.4D-01, 2.7D+00, 2.5D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.660666 3 H pz 44 0.655572 3 H px + 153 0.620330 8 H pz 151 -0.615506 8 H px + 49 0.485782 3 H pz 47 -0.481915 3 H px + 156 -0.459078 8 H pz 154 0.455873 8 H px + 32 -0.242769 2 H s 52 0.237535 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.815444D+00 + MO Center= 1.3D-01, -1.1D+00, 1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.869914 2 H pz 54 -0.850095 4 H px + 39 -0.643145 2 H pz 57 0.627631 4 H px + 32 0.585540 2 H s 9 -0.567788 1 Li pz + 52 -0.567297 4 H s 7 0.546378 1 Li px + 24 0.321325 1 Li dxx 29 -0.314451 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.817580D+00 + MO Center= 2.2D-01, 2.4D+00, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.919143 3 H py 152 -0.828974 8 H py + 48 -0.695698 3 H py 102 -0.672136 6 Li s + 155 0.628971 8 H py 14 0.593207 1 Li s + 65 0.580560 5 Li s 123 0.571644 7 Li s + 94 -0.404420 6 Li s 95 -0.399073 6 Li px + + Vector 149 Occ=0.000000D+00 E= 3.831559D+00 + MO Center= 1.5D-01, -1.1D+00, 9.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.459761 1 Li s 14 -1.407695 1 Li s + 123 0.923631 7 Li s 65 0.916016 5 Li s + 52 -0.889087 4 H s 32 -0.870469 2 H s + 54 -0.801360 4 H px 102 0.795807 6 Li s + 36 -0.770136 2 H pz 57 0.620911 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.980951D+00 + MO Center= 1.5D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.952357 5 Li s 123 -0.919745 7 Li s + 34 0.810205 2 H px 56 -0.811931 4 H pz + 37 -0.748983 2 H px 59 0.750869 4 H pz + 35 -0.458226 2 H py 55 0.458543 4 H py + 38 0.424944 2 H py 58 -0.423505 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.003036D+00 + MO Center= 1.8D-01, -1.2D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.847705 6 Li s 34 0.792533 2 H px + 56 0.795107 4 H pz 37 -0.734645 2 H px + 59 -0.735433 4 H pz 65 -0.580245 5 Li s + 123 -0.549518 7 Li s 6 0.516195 1 Li s + 115 -0.468389 6 Li dyy 102 -0.440757 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.296906D+00 + MO Center= -2.1D-01, -3.6D-01, -1.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.690151 7 Li s 65 2.630295 5 Li s + 94 2.284587 6 Li s 6 -1.868875 1 Li s + 118 -0.933986 7 Li s 60 -0.911463 5 Li s + 89 -0.753654 6 Li s 119 0.736369 7 Li s + 61 0.717820 5 Li s 141 -0.684546 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.316937D+00 + MO Center= -3.8D-01, 2.6D-01, -3.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.297192 5 Li s 123 -3.277641 7 Li s + 60 -1.145164 5 Li s 118 1.141668 7 Li s + 61 0.900534 5 Li s 119 -0.899173 7 Li s + 88 -0.864505 5 Li dzz 141 0.857381 7 Li dxx + 73 0.852865 5 Li s 86 -0.853829 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.350157D+00 + MO Center= -6.9D-01, -9.7D-01, -7.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.487969 1 Li s 65 1.540078 5 Li s + 123 1.499722 7 Li s 1 -1.283103 1 Li s + 14 1.163244 1 Li s 2 1.045346 1 Li s + 94 -0.913039 6 Li s 27 -0.878652 1 Li dyy + 24 -0.850125 1 Li dxx 29 -0.850004 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.400276D+00 + MO Center= 4.7D-01, -1.4D+00, 4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.341730 6 Li s 6 2.263170 1 Li s + 89 -1.357228 6 Li s 90 1.149681 6 Li s + 106 -0.854758 6 Li dxx 111 -0.855524 6 Li dzz + 112 -0.845356 6 Li dxx 115 -0.842598 6 Li dyy + 117 -0.844858 6 Li dzz 109 -0.758392 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.986014D+00 + MO Center= 2.6D-01, 2.7D+00, 2.7D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.569585 8 H s 41 1.539019 3 H s + 102 -1.268659 6 Li s 14 1.244044 1 Li s + 47 0.942993 3 H px 154 0.939322 8 H px + 49 0.934123 3 H pz 156 0.930736 8 H pz + 44 -0.817416 3 H px 151 -0.815639 8 H px alpha - beta orbital overlaps @@ -85808,77 +134370,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.677 0.919 0.694 + overlap 0.999 0.999 1.000 1.000 1.000 0.997 0.999 0.677 0.920 0.690 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.909 0.889 0.763 0.940 0.953 0.924 0.566 0.637 0.783 0.667 + overlap 0.907 0.891 0.766 0.940 0.955 0.926 0.574 0.631 0.783 0.655 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.646 0.593 0.846 0.773 0.658 0.744 0.517 0.748 0.828 0.948 + overlap 0.639 0.587 0.847 0.773 0.653 0.741 0.510 0.730 0.812 0.956 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 38 37 40 39 - overlap 0.865 0.895 0.918 0.941 0.845 0.854 0.792 0.824 0.745 0.925 + beta 31 32 33 34 35 36 38 40 37 39 + overlap 0.933 0.960 0.915 0.944 0.807 0.808 0.814 0.638 0.638 0.914 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 47 48 49 52 - overlap 0.961 0.909 0.833 0.943 0.860 0.642 0.546 0.663 0.856 0.890 + beta 41 42 43 44 46 45 47 45 49 52 + overlap 0.957 0.905 0.841 0.936 0.863 0.603 0.809 0.657 0.849 0.888 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 53 54 55 58 56 57 59 60 - overlap 0.674 0.825 0.747 0.858 0.816 0.818 0.825 0.854 0.864 0.921 + overlap 0.682 0.821 0.747 0.828 0.766 0.804 0.811 0.860 0.871 0.913 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.865 0.965 0.863 0.960 0.722 0.724 0.951 0.958 0.755 0.770 + overlap 0.847 0.965 0.846 0.960 0.941 0.944 0.948 0.955 0.826 0.847 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.924 0.994 0.984 0.993 0.956 0.933 0.899 0.974 0.842 0.843 + overlap 0.919 0.994 0.984 0.993 0.954 0.933 0.912 0.974 0.853 0.843 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 84 86 89 88 86 90 - overlap 0.954 0.891 0.912 0.966 0.937 0.729 0.754 0.957 0.627 0.962 + overlap 0.955 0.889 0.917 0.961 0.944 0.765 0.731 0.953 0.587 0.959 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 95 96 97 98 99 101 - overlap 0.963 0.775 0.789 0.996 0.989 0.990 0.996 0.983 0.991 0.992 + overlap 0.963 0.777 0.786 0.996 0.901 0.902 0.997 0.985 0.992 0.988 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.985 0.998 0.998 0.998 0.998 0.996 0.996 0.995 0.996 0.998 + overlap 0.983 0.998 0.998 0.998 0.999 0.995 0.997 0.994 0.996 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 115 114 116 119 118 117 122 - overlap 0.997 0.934 0.954 0.828 0.899 0.951 0.830 0.700 0.626 0.647 + overlap 0.997 0.938 0.960 0.820 0.896 0.952 0.845 0.716 0.624 0.717 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 123 123 124 126 125 127 128 130 129 - overlap 0.609 0.551 0.698 0.630 0.920 0.838 0.910 0.970 0.998 0.995 + overlap 0.651 0.488 0.745 0.627 0.763 0.688 0.909 0.969 0.998 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.988 0.983 0.987 0.934 0.949 0.996 0.996 1.000 1.000 + overlap 0.996 0.982 0.983 0.982 0.933 0.948 0.995 0.995 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.999 0.999 0.999 0.989 0.989 1.000 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 0.999 0.999 0.999 0.999 1.000 0.998 1.000 0.998 1.000 alpha 151 152 153 154 155 156 @@ -85893,13 +134455,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.29137242 y = -0.82605092 z = -0.29451398 + x = -0.29036010 y = -0.82540151 z = -0.29355805 moments of inertia (a.u.) ------------------ - 419.534955650743 10.028474836639 126.544471322268 - 10.028474836639 510.884633190696 11.282165421262 - 126.544471322268 11.282165421262 414.023138574175 + 418.460047241044 9.932393601176 125.435466771650 + 9.932393601176 509.059066973595 11.201663927084 + 125.435466771650 11.201663927084 412.947713419538 Multipole analysis of the density --------------------------------- @@ -85908,18 +134470,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.612529 3.154775 0.539666 -3.081912 - 1 0 1 0 -0.679581 3.565098 3.688921 -7.933601 - 1 0 0 1 0.618313 3.177335 0.551164 -3.110185 + 1 1 0 0 0.626026 3.158746 0.538377 -3.071096 + 1 0 1 0 -0.691500 3.559561 3.675601 -7.926663 + 1 0 0 1 0.632025 3.182282 0.549715 -3.099972 - 2 2 0 0 -1.923523 -67.153187 -49.448883 114.678547 - 2 1 1 0 0.018103 -0.524603 -0.615856 1.158562 - 2 1 0 1 -11.222101 21.537198 24.167353 -56.926652 - 2 0 2 0 -8.419639 -64.776670 -58.055692 114.412722 - 2 0 1 1 -0.053768 -0.326960 -0.482735 0.755926 - 2 0 0 2 -1.553221 -68.313788 -50.406598 117.167165 + 2 2 0 0 -2.009071 -66.986638 -49.198990 114.176556 + 2 1 1 0 -0.024560 -0.583777 -0.634993 1.194211 + 2 1 0 1 -11.171153 21.281039 23.899505 -56.351697 + 2 0 2 0 -8.278587 -64.466518 -57.708878 113.896809 + 2 0 1 1 -0.094192 -0.379138 -0.496270 0.781216 + 2 0 0 2 -1.642139 -68.151129 -50.153278 116.662268 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -85935,29 +134557,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.074917 -2.774941 -2.063917 -0.000408 -0.001574 -0.000390 - 2 h -1.723987 -2.204442 2.356452 0.001637 0.001119 -0.000760 - 3 h -0.073081 5.227655 -0.046468 -0.003298 -0.000574 -0.003285 - 4 h 2.344560 -2.183037 -1.752657 -0.000789 0.000847 0.002135 - 5 li 2.818730 0.565827 -4.387556 0.000768 0.001268 0.000852 - 6 li 2.016885 -2.952796 1.972262 -0.001537 -0.000152 -0.001700 - 7 li -4.325036 0.524075 2.896756 0.001161 0.000992 0.000711 - 8 h 1.063609 5.139726 1.079853 0.002466 -0.001926 0.002438 + 1 li -2.073777 -2.788616 -2.062879 -0.000432 -0.001709 -0.000413 + 2 h -1.705065 -2.180015 2.329643 0.002031 0.001241 -0.001117 + 3 h -0.074252 5.204628 -0.047891 -0.004346 -0.000484 -0.004323 + 4 h 2.317770 -2.158261 -1.732733 -0.001144 0.000961 0.002547 + 5 li 2.810724 0.573484 -4.379482 0.000802 0.001261 0.000849 + 6 li 2.020763 -2.950801 1.976274 -0.001594 -0.000197 -0.001762 + 7 li -4.316640 0.531567 2.888738 0.001166 0.000981 0.000741 + 8 h 1.067241 5.110082 1.083056 0.003518 -0.002053 0.003479 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.35 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.45 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -29.70069324 -5.4D-04 0.00330 0.00161 0.04483 0.07873 1522.3 +@ 19 -29.70037839 -5.8D-04 0.00435 0.00201 0.04647 0.08082 101.1 - Limiting step in negative mode 1 eval=-2.7D-04 grad= 2.3D-03 step=-9.0D-02 + Limiting step in negative mode 1 eval=-1.6D-04 grad=-2.2D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -85990,9 +134612,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -86016,7 +134638,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -86028,1953 +134650,3178 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1478.7 - Time prior to 1st pass: 1478.7 + Time after variat. SCF: 101.3 + Time prior to 1st pass: 101.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7011254640 -4.69D+01 1.97D-04 5.47D-06 1482.8 - 5.36D-05 4.16D-06 - d= 0,ls=0.0,diis 2 -29.7011326940 -7.23D-06 4.79D-05 6.22D-07 1487.0 - 1.80D-05 5.03D-07 - d= 0,ls=0.0,diis 3 -29.7011331216 -4.28D-07 4.03D-05 2.10D-07 1491.1 - 3.69D-06 1.77D-07 - d= 0,ls=0.0,diis 4 -29.7011333392 -2.18D-07 1.74D-05 2.49D-08 1495.1 - 1.91D-06 1.26D-08 - d= 0,ls=0.0,diis 5 -29.7011333327 6.44D-09 9.57D-06 2.60D-08 1499.3 - 1.06D-06 1.15D-08 + d= 0,ls=0.0,diis 1 -29.7007857713 -4.70D+01 1.47D-04 4.97D-06 101.5 + 5.34D-05 3.79D-06 + d= 0,ls=0.0,diis 2 -29.7007926141 -6.84D-06 4.63D-05 5.42D-07 101.7 + 1.89D-05 4.50D-07 + d= 0,ls=0.0,diis 3 -29.7007929641 -3.50D-07 1.69D-05 2.17D-07 102.0 + 3.67D-06 2.00D-07 + d= 0,ls=0.0,diis 4 -29.7007932218 -2.58D-07 1.41D-05 1.85D-08 102.2 + 1.58D-06 9.68D-09 + d= 0,ls=0.0,diis 5 -29.7007932097 1.21D-08 8.86D-06 2.10D-08 102.4 + 8.87D-07 9.44D-09 - Total DFT energy = -29.701133332749 - One electron energy = -73.214024805191 - Coulomb energy = 32.103971282473 - Exchange-Corr. energy = -5.834884812426 - Nuclear repulsion energy = 17.243805002395 + Total DFT energy = -29.700793209688 + One electron energy = -73.260014701489 + Coulomb energy = 32.128832613637 + Exchange-Corr. energy = -5.834401057576 + Nuclear repulsion energy = 17.264789935740 - Numeric. integr. density = 15.000010980666 + Numeric. integr. density = 15.000012187545 - Total iterative time = 20.6s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782474D+00 - MO Center= 1.5D+00, 2.8D-01, -2.3D+00, r^2= 1.8D-01 + Vector 1 Occ=1.000000D+00 E=-1.782197D+00 + MO Center= 1.5D+00, 2.9D-01, -2.3D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586902 5 Li s 61 0.435521 5 Li s + 60 0.586959 5 Li s 61 0.435544 5 Li s + 65 0.091617 5 Li s 86 -0.036956 5 Li dyy + 83 -0.036707 5 Li dxx 88 -0.036625 5 Li dzz + 131 0.034800 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782443D+00 - MO Center= -2.3D+00, 2.6D-01, 1.5D+00, r^2= 1.8D-01 + Vector 2 Occ=1.000000D+00 E=-1.782165D+00 + MO Center= -2.3D+00, 2.7D-01, 1.5D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586874 7 Li s 119 0.435598 7 Li s + 118 0.586930 7 Li s 119 0.435620 7 Li s + 123 0.090918 7 Li s 144 -0.036820 7 Li dyy + 73 0.036582 5 Li s 141 -0.036436 7 Li dxx + 146 -0.036531 7 Li dzz 131 -0.026625 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.761524D+00 - MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 2.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.761205D+00 + MO Center= 1.1D+00, -1.6D+00, 1.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.584153 6 Li s 90 0.432886 6 Li s + 89 0.584531 6 Li s 90 0.433204 6 Li s + 94 0.084234 6 Li s 1 0.055898 1 Li s + 2 0.042560 1 Li s 112 -0.039554 6 Li dxx + 117 -0.039559 6 Li dzz 115 -0.035344 6 Li dyy + 102 -0.025828 6 Li s 98 0.025075 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.760687D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.3D-01 + Vector 4 Occ=1.000000D+00 E=-1.760319D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.585056 1 Li s 2 0.429492 1 Li s + 1 0.585445 1 Li s 2 0.429753 1 Li s + 6 0.107525 1 Li s 89 -0.056233 6 Li s + 24 -0.047121 1 Li dxx 29 -0.047101 1 Li dzz + 27 -0.044786 1 Li dyy 10 0.042925 1 Li s + 90 -0.041081 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.795016D-01 - MO Center= 2.6D-01, 2.7D+00, 2.8D-01, r^2= 9.8D-01 + Vector 5 Occ=1.000000D+00 E=-3.791402D-01 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245548 8 H s 41 0.243743 3 H s - 42 0.205146 3 H s 149 0.185363 8 H s - 40 0.181028 3 H s 147 0.180631 8 H s + 148 0.245694 8 H s 41 0.243938 3 H s + 42 0.205737 3 H s 149 0.185541 8 H s + 40 0.180662 3 H s 147 0.180232 8 H s + 14 -0.134493 1 Li s 73 0.090498 5 Li s + 131 0.090930 7 Li s 43 -0.046832 3 H s - Vector 6 Occ=1.000000D+00 E=-2.909355D-01 - MO Center= 7.7D-02, -1.1D+00, 9.4D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.913291D-01 + MO Center= 7.6D-02, -1.1D+00, 9.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243281 2 H s 52 0.240234 4 H s - 94 0.229197 6 Li s 6 0.190004 1 Li s - 31 0.169138 2 H s 51 0.167253 4 H s + 32 0.245578 2 H s 52 0.242509 4 H s + 94 0.228258 6 Li s 6 0.190184 1 Li s + 31 0.169482 2 H s 51 0.167559 4 H s + 123 0.115509 7 Li s 65 0.114171 5 Li s + 30 0.113188 2 H s 50 0.111893 4 H s - Vector 7 Occ=1.000000D+00 E=-2.593175D-01 - MO Center= 1.4D-01, -1.1D+00, 1.1D-01, r^2= 4.4D+00 + Vector 7 Occ=1.000000D+00 E=-2.586432D-01 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.299026 4 H s 32 0.296849 2 H s - 51 -0.189881 4 H s 31 0.188444 2 H s + 52 -0.301700 4 H s 32 0.299399 2 H s + 51 -0.189994 4 H s 31 0.188535 2 H s + 65 -0.147365 5 Li s 123 0.145855 7 Li s + 50 -0.124822 4 H s 30 0.123823 2 H s + 61 0.057935 5 Li s 97 0.058191 6 Li pz - Vector 8 Occ=1.000000D+00 E=-1.652643D-01 - MO Center= -1.3D+00, 1.7D-02, -1.3D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.648868D-01 + MO Center= -1.3D+00, 6.1D-03, -1.3D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.613869 1 Li s 102 -0.548545 6 Li s - 10 0.460721 1 Li s 6 0.205049 1 Li s - 65 0.201392 5 Li s 123 0.196452 7 Li s - 98 -0.189098 6 Li s + 14 0.621339 1 Li s 102 -0.553481 6 Li s + 10 0.458944 1 Li s 6 0.203130 1 Li s + 65 0.201606 5 Li s 123 0.196520 7 Li s + 98 -0.189542 6 Li s 94 -0.143077 6 Li s + 66 -0.138259 5 Li px 126 -0.135320 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.417470D-01 + Vector 9 Occ=0.000000D+00 E=-1.415642D-01 MO Center= -1.0D+00, 7.4D-01, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.472513 5 Li s 131 -0.472671 7 Li s - 127 -0.432670 7 Li s 69 0.428066 5 Li s - 65 0.294729 5 Li s 123 -0.294020 7 Li s - 33 0.159999 2 H s 53 -0.157590 4 H s + 73 0.473639 5 Li s 131 -0.473823 7 Li s + 127 -0.434163 7 Li s 69 0.429359 5 Li s + 65 0.293870 5 Li s 123 -0.293328 7 Li s + 33 0.165456 2 H s 53 -0.163139 4 H s + 124 0.150435 7 Li px 68 -0.148056 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.311110D-01 - MO Center= 4.8D-01, 3.0D-01, 5.1D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.309703D-01 + MO Center= 4.9D-01, 2.9D-01, 5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.787528 6 Li s 14 -0.494429 1 Li s - 127 0.373280 7 Li s 69 0.368832 5 Li s - 6 -0.237881 1 Li s 94 0.212687 6 Li s - 43 -0.199277 3 H s 130 0.188160 7 Li pz - 70 0.183355 5 Li px 65 0.171393 5 Li s + 102 0.796361 6 Li s 14 -0.501982 1 Li s + 127 0.376331 7 Li s 69 0.371807 5 Li s + 6 -0.232835 1 Li s 94 0.219861 6 Li s + 43 -0.196605 3 H s 130 0.187340 7 Li pz + 70 0.182405 5 Li px 65 0.170145 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.216925D-01 - MO Center= -2.1D-01, -2.7D+00, -2.3D-01, r^2= 1.4D+01 + Vector 11 Occ=0.000000D+00 E=-1.220819D-01 + MO Center= -1.9D-01, -2.7D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.558659 1 Li s 73 -0.884384 5 Li s - 131 -0.872189 7 Li s 102 0.527560 6 Li s - 98 0.494472 6 Li s 33 -0.266300 2 H s - 53 -0.265533 4 H s 10 0.218641 1 Li s - 16 0.216414 1 Li py 12 -0.185041 1 Li py + 14 1.520997 1 Li s 73 -0.878543 5 Li s + 131 -0.866329 7 Li s 102 0.542821 6 Li s + 98 0.524978 6 Li s 33 -0.281686 2 H s + 53 -0.281520 4 H s 10 0.218495 1 Li s + 16 0.213286 1 Li py 12 -0.181224 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.123699D-01 + Vector 12 Occ=0.000000D+00 E=-1.121213D-01 MO Center= 3.9D-01, 1.6D-01, 3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.229219 7 Li s 73 1.211198 5 Li s - 53 -0.422494 4 H s 33 0.418429 2 H s - 70 0.329220 5 Li px 130 -0.327061 7 Li pz - 17 0.297147 1 Li pz 127 -0.298297 7 Li s - 69 0.294369 5 Li s 15 -0.290764 1 Li px + 131 -1.252095 7 Li s 73 1.235481 5 Li s + 53 -0.431904 4 H s 33 0.428074 2 H s + 70 0.327224 5 Li px 130 -0.325056 7 Li pz + 17 0.300848 1 Li pz 127 -0.299649 7 Li s + 69 0.295890 5 Li s 15 -0.294349 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.096149D-01 - MO Center= 7.8D-01, -6.0D-01, 7.7D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.091808D-01 + MO Center= 7.6D-01, -6.3D-01, 7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.541332 6 Li s 14 -1.520279 1 Li s - 73 -0.505892 5 Li s 131 -0.499704 7 Li s - 10 0.314302 1 Li s 103 -0.299858 6 Li px - 99 0.297859 6 Li px 101 0.296594 6 Li pz - 105 -0.293550 6 Li pz 15 -0.288568 1 Li px + 102 2.554790 6 Li s 14 -1.578363 1 Li s + 73 -0.486538 5 Li s 131 -0.481872 7 Li s + 10 0.309900 1 Li s 99 0.307159 6 Li px + 101 0.305578 6 Li pz 103 -0.300451 6 Li px + 15 -0.297029 1 Li px 17 -0.295361 1 Li pz - Vector 14 Occ=0.000000D+00 E=-9.763358D-02 - MO Center= 6.7D-01, -2.7D-01, 6.4D-01, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-9.781499D-02 + MO Center= 6.5D-01, -2.6D-01, 6.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.567906 1 Li s 102 -1.793457 6 Li s - 150 -1.027876 8 H s 43 0.898813 3 H s - 73 -0.498303 5 Li s 131 -0.467727 7 Li s - 98 0.462246 6 Li s 104 -0.462846 6 Li py - 100 -0.431986 6 Li py 15 0.388658 1 Li px + 14 2.501071 1 Li s 102 -1.750454 6 Li s + 150 -1.017695 8 H s 43 0.891244 3 H s + 73 -0.489096 5 Li s 98 0.483815 6 Li s + 104 -0.456587 6 Li py 131 -0.457611 7 Li s + 100 -0.429192 6 Li py 15 0.379395 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.220407D-02 - MO Center= -2.6D-01, -1.3D+00, -2.3D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.221860D-02 + MO Center= -2.4D-01, -1.3D+00, -2.1D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.579337 7 Li s 73 0.569152 5 Li s - 129 0.412662 7 Li py 71 -0.402125 5 Li py - 33 0.376466 2 H s 53 -0.369018 4 H s - 101 -0.353117 6 Li pz 99 0.350850 6 Li px - 69 -0.334655 5 Li s 127 0.335030 7 Li s + 131 -0.579536 7 Li s 73 0.569928 5 Li s + 129 0.410106 7 Li py 71 -0.399460 5 Li py + 33 0.390508 2 H s 53 -0.383399 4 H s + 101 -0.364958 6 Li pz 99 0.362294 6 Li px + 69 -0.337471 5 Li s 127 0.337843 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.688945D-02 - MO Center= 4.8D-02, 1.7D+00, 6.0D-02, r^2= 3.1D+01 + Vector 16 Occ=0.000000D+00 E=-8.682617D-02 + MO Center= 4.8D-02, 1.8D+00, 6.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.737003 1 Li s 131 -1.137571 7 Li s - 73 -1.116655 5 Li s 150 -0.824750 8 H s - 10 -0.791584 1 Li s 127 0.648979 7 Li s - 69 0.638908 5 Li s 43 0.567134 3 H s - 16 0.540597 1 Li py 129 -0.476167 7 Li py + 14 1.680320 1 Li s 131 -1.138863 7 Li s + 73 -1.118239 5 Li s 10 -0.822226 1 Li s + 150 -0.821530 8 H s 127 0.654232 7 Li s + 69 0.643811 5 Li s 43 0.562218 3 H s + 16 0.538201 1 Li py 129 -0.475893 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.671024D-02 - MO Center= -7.5D-01, -4.9D-01, -7.4D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.646117D-02 + MO Center= -7.4D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.821311 1 Li s 131 -2.118042 7 Li s - 73 -2.071746 5 Li s 33 -1.264060 2 H s - 53 -1.263478 4 H s 127 0.826257 7 Li s - 69 0.809500 5 Li s 134 0.638341 7 Li pz - 10 0.634478 1 Li s 128 0.634147 7 Li px + 14 3.783784 1 Li s 131 -2.105769 7 Li s + 73 -2.061144 5 Li s 33 -1.291144 2 H s + 53 -1.291765 4 H s 127 0.832766 7 Li s + 69 0.815733 5 Li s 128 0.641215 7 Li px + 72 0.633532 5 Li pz 150 -0.635788 8 H s - Vector 18 Occ=0.000000D+00 E=-7.359890D-02 - MO Center= -6.3D-01, -1.4D+00, -6.9D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.353449D-02 + MO Center= -6.6D-01, -1.4D+00, -7.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.130938 1 Li s 102 -5.399312 6 Li s - 131 -2.930877 7 Li s 73 -2.880925 5 Li s - 98 1.066301 6 Li s 17 0.895110 1 Li pz - 15 0.885624 1 Li px 105 0.853146 6 Li pz - 103 0.828838 6 Li px 150 -0.765747 8 H s + 14 11.317165 1 Li s 102 -5.613609 6 Li s + 131 -2.910666 7 Li s 73 -2.859646 5 Li s + 98 1.029560 6 Li s 17 0.913514 1 Li pz + 15 0.906064 1 Li px 105 0.879968 6 Li pz + 103 0.862104 6 Li px 150 -0.786792 8 H s - Vector 19 Occ=0.000000D+00 E=-7.295797D-02 - MO Center= 3.4D-01, -5.1D-01, 4.0D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.276163D-02 + MO Center= 3.2D-01, -5.1D-01, 3.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.436401 4 H s 33 1.416024 2 H s - 69 0.795673 5 Li s 127 -0.796282 7 Li s - 72 0.691038 5 Li pz 128 -0.672394 7 Li px - 101 -0.655930 6 Li pz 103 0.647615 6 Li px - 99 0.634366 6 Li px 73 -0.617818 5 Li s + 53 -1.446747 4 H s 33 1.431212 2 H s + 127 -0.805979 7 Li s 69 0.799635 5 Li s + 73 -0.697720 5 Li s 72 0.687001 5 Li pz + 128 -0.669282 7 Li px 101 -0.660595 6 Li pz + 103 0.660803 6 Li px 99 0.642058 6 Li px - Vector 20 Occ=0.000000D+00 E=-7.058952D-02 - MO Center= -9.5D-01, 3.2D-01, -9.9D-01, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.053534D-02 + MO Center= -9.6D-01, 2.5D-01, -1.0D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.295594 6 Li s 73 -2.789843 5 Li s - 131 -2.784934 7 Li s 14 -1.319130 1 Li s - 98 1.139228 6 Li s 43 -1.054562 3 H s - 104 1.011131 6 Li py 150 0.971491 8 H s - 103 -0.698987 6 Li px 105 -0.700063 6 Li pz + 102 4.983813 6 Li s 73 -2.835540 5 Li s + 131 -2.829944 7 Li s 98 1.157593 6 Li s + 43 -1.046246 3 H s 14 -0.950440 1 Li s + 104 0.953260 6 Li py 150 0.952783 8 H s + 105 -0.664057 6 Li pz 103 -0.659952 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.672802D-02 - MO Center= -2.7D-01, -1.7D+00, -2.4D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.670316D-02 + MO Center= -2.3D-01, -1.7D+00, -2.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.123741 6 Li s 14 -3.307532 1 Li s - 10 -1.455919 1 Li s 104 1.297043 6 Li py - 16 -1.260713 1 Li py 150 0.810639 8 H s - 43 -0.746471 3 H s 134 -0.734334 7 Li pz - 74 -0.704647 5 Li px 70 -0.635248 5 Li px + 102 4.288329 6 Li s 14 -2.880749 1 Li s + 10 -1.433538 1 Li s 104 1.334739 6 Li py + 16 -1.220463 1 Li py 150 0.837123 8 H s + 43 -0.779800 3 H s 134 -0.682960 7 Li pz + 74 -0.654991 5 Li px 70 -0.643981 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.552781D-02 + Vector 22 Occ=0.000000D+00 E=-6.539939D-02 MO Center= -1.5D+00, 2.0D+00, -1.5D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.389551 5 Li s 69 1.372732 5 Li s - 127 -1.378752 7 Li s 131 1.286552 7 Li s - 133 0.627587 7 Li py 74 0.607658 5 Li px - 75 -0.601951 5 Li py 134 -0.538810 7 Li pz - 17 0.514582 1 Li pz 15 -0.503740 1 Li px + 73 1.545393 5 Li s 131 -1.455027 7 Li s + 69 -1.377243 5 Li s 127 1.382697 7 Li s + 74 -0.623329 5 Li px 133 -0.597000 7 Li py + 75 0.573400 5 Li py 134 0.559624 7 Li pz + 17 -0.503796 1 Li pz 129 -0.503158 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.310361D-02 - MO Center= 3.7D-01, 3.4D-01, 4.0D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.302706D-02 + MO Center= 3.5D-01, 3.1D-01, 3.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.593787 6 Li px 105 -1.579527 6 Li pz - 17 1.374370 1 Li pz 15 -1.304351 1 Li px - 76 -1.221753 5 Li pz 132 1.184084 7 Li px - 134 1.039185 7 Li pz 73 -1.000163 5 Li s - 74 -0.989766 5 Li px 99 0.850129 6 Li px + 103 1.582371 6 Li px 105 -1.570898 6 Li pz + 17 1.331966 1 Li pz 15 -1.267018 1 Li px + 76 -1.242646 5 Li pz 132 1.207593 7 Li px + 73 -1.134881 5 Li s 134 0.991403 7 Li pz + 74 -0.944655 5 Li px 99 0.858498 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.156473D-02 - MO Center= 9.8D-01, 8.0D-01, 9.7D-01, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.132150D-02 + MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.940048 1 Li s 131 -7.669366 7 Li s - 73 -7.622578 5 Li s 10 4.053036 1 Li s - 132 -1.723869 7 Li px 76 -1.676664 5 Li pz - 74 1.487858 5 Li px 134 1.486492 7 Li pz - 15 1.470821 1 Li px 127 -1.398458 7 Li s + 14 15.516157 1 Li s 73 -7.554850 5 Li s + 131 -7.591983 7 Li s 10 4.089601 1 Li s + 132 -1.696951 7 Li px 76 -1.650167 5 Li pz + 74 1.449791 5 Li px 134 1.448367 7 Li pz + 15 1.410261 1 Li px 127 -1.396047 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.798622D-02 - MO Center= 7.2D-01, -1.2D+00, 7.0D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.768027D-02 + MO Center= 5.5D-01, -1.2D+00, 5.3D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.875530 1 Li s 102 -4.159257 6 Li s - 98 -2.692370 6 Li s 33 1.253872 2 H s - 53 1.258157 4 H s 103 1.229990 6 Li px - 105 1.228348 6 Li pz 69 0.858216 5 Li s - 99 0.852767 6 Li px 127 0.854529 7 Li s + 14 3.561720 1 Li s 102 -3.162188 6 Li s + 98 -2.725686 6 Li s 33 1.330830 2 H s + 53 1.336426 4 H s 103 1.025197 6 Li px + 105 1.018951 6 Li pz 69 0.912162 5 Li s + 127 0.910375 7 Li s 104 -0.871350 6 Li py - Vector 26 Occ=0.000000D+00 E=-5.586369D-02 + Vector 26 Occ=0.000000D+00 E=-5.572385D-02 MO Center= -9.9D-01, -2.2D+00, -1.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.145606 1 Li px 17 -3.049974 1 Li pz - 131 2.424723 7 Li s 73 -1.942157 5 Li s - 105 1.448285 6 Li pz 103 -1.270218 6 Li px - 76 0.824293 5 Li pz 132 -0.741149 7 Li px - 102 -0.584393 6 Li s 72 0.574349 5 Li pz + 15 3.231844 1 Li px 17 -3.091017 1 Li pz + 131 2.964446 7 Li s 73 -2.323939 5 Li s + 105 1.419458 6 Li pz 103 -1.181544 6 Li px + 102 -0.788375 6 Li s 76 0.749965 5 Li pz + 132 -0.637558 7 Li px 72 0.558221 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.492457D-02 - MO Center= -8.4D-01, -3.4D-01, -7.6D-01, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.497966D-02 + MO Center= -7.7D-01, -3.4D-01, -6.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.586261 6 Li s 73 -7.100624 5 Li s - 131 -6.987848 7 Li s 14 -6.437338 1 Li s - 103 -3.129847 6 Li px 105 -2.970851 6 Li pz - 17 -2.781697 1 Li pz 15 -2.593822 1 Li px - 43 -2.345620 3 H s 16 2.253792 1 Li py + 102 19.812624 6 Li s 73 -7.091092 5 Li s + 131 -6.889256 7 Li s 14 -5.782518 1 Li s + 103 -3.020865 6 Li px 105 -2.840170 6 Li pz + 17 -2.698322 1 Li pz 15 -2.435619 1 Li px + 43 -2.341083 3 H s 150 2.255245 8 H s - Vector 28 Occ=0.000000D+00 E=-5.152083D-02 - MO Center= 1.2D-01, -1.6D+00, 9.2D-02, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.145560D-02 + MO Center= 4.3D-02, -1.5D+00, 2.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.581573 6 Li s 73 -3.499812 5 Li s - 131 -3.511319 7 Li s 16 1.983041 1 Li py - 104 1.662757 6 Li py 103 -1.575782 6 Li px - 105 -1.542729 6 Li pz 15 -1.245043 1 Li px - 17 -1.205637 1 Li pz 14 -0.962722 1 Li s + 102 8.805299 6 Li s 131 -3.643413 7 Li s + 73 -3.616142 5 Li s 16 1.995787 1 Li py + 104 1.639061 6 Li py 103 -1.582622 6 Li px + 105 -1.547172 6 Li pz 15 -1.285125 1 Li px + 17 -1.244291 1 Li pz 98 0.997437 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.755183D-02 - MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.748256D-02 + MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.368116 1 Li s 73 -7.199259 5 Li s - 131 -7.215926 7 Li s 102 4.689404 6 Li s - 16 2.662656 1 Li py 15 2.335703 1 Li px - 17 2.305224 1 Li pz 76 -1.884088 5 Li pz - 132 -1.889592 7 Li px 33 -1.256382 2 H s + 14 10.280274 1 Li s 73 -7.143203 5 Li s + 131 -7.152154 7 Li s 102 4.657402 6 Li s + 16 2.656367 1 Li py 15 2.305972 1 Li px + 17 2.272818 1 Li pz 76 -1.863298 5 Li pz + 132 -1.867802 7 Li px 33 -1.305859 2 H s - Vector 30 Occ=0.000000D+00 E=-4.642495D-02 - MO Center= -9.7D-02, -1.2D+00, -1.1D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.609729D-02 + MO Center= -4.9D-02, -1.2D+00, -6.4D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.127740 7 Li s 73 2.096642 5 Li s - 134 1.370419 7 Li pz 74 -1.344623 5 Li px - 76 1.129779 5 Li pz 132 -1.091706 7 Li px - 133 -1.056827 7 Li py 75 1.038886 5 Li py - 69 -0.675194 5 Li s 127 0.678296 7 Li s + 131 -1.272254 7 Li s 73 1.233211 5 Li s + 134 1.198242 7 Li pz 74 -1.173710 5 Li px + 133 -1.176095 7 Li py 75 1.161353 5 Li py + 76 1.007476 5 Li pz 132 -0.972805 7 Li px + 127 0.727480 7 Li s 69 -0.722581 5 Li s - Vector 31 Occ=0.000000D+00 E=-4.048417D-02 - MO Center= -5.0D-01, -1.1D+00, -4.8D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-4.031365D-02 + MO Center= -4.8D-01, -1.0D+00, -4.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.033582 7 Li s 73 23.129733 5 Li s - 17 7.118052 1 Li pz 15 -7.039853 1 Li px - 134 4.275822 7 Li pz 74 -4.111991 5 Li px - 133 3.792831 7 Li py 75 -3.667296 5 Li py - 127 -3.008000 7 Li s 69 2.982970 5 Li s + 131 -23.689537 7 Li s 73 23.021300 5 Li s + 17 6.950996 1 Li pz 15 -6.888510 1 Li px + 134 4.231947 7 Li pz 74 -4.104188 5 Li px + 133 3.733611 7 Li py 75 -3.645710 5 Li py + 127 -3.053154 7 Li s 69 3.030410 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.942383D-02 - MO Center= 2.9D-01, -4.7D-01, 2.4D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.906817D-02 + MO Center= 2.5D-01, -4.0D-01, 2.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.620779 1 Li s 73 -20.186615 5 Li s - 131 -18.898415 7 Li s 102 18.189724 6 Li s - 75 3.464336 5 Li py 133 3.233301 7 Li py - 76 -3.200896 5 Li pz 132 -3.042945 7 Li px - 16 2.983623 1 Li py 74 2.966260 5 Li px + 14 22.348868 1 Li s 73 -19.765230 5 Li s + 131 -18.736791 7 Li s 102 16.864340 6 Li s + 75 3.442679 5 Li py 133 3.253584 7 Li py + 76 -3.116702 5 Li pz 16 2.982337 1 Li py + 132 -2.975608 7 Li px 74 2.918169 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.304145D-02 - MO Center= -1.1D+00, -7.3D-01, -1.1D+00, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.255925D-02 + MO Center= -1.1D+00, -7.1D-01, -1.1D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.611582 1 Li s 102 -25.501430 6 Li s - 131 -9.246955 7 Li s 73 -8.933820 5 Li s - 16 6.249574 1 Li py 17 4.064434 1 Li pz - 15 4.035651 1 Li px 74 3.780386 5 Li px - 134 3.789828 7 Li pz 105 3.109864 6 Li pz + 14 43.498630 1 Li s 102 -24.396621 6 Li s + 131 -9.229449 7 Li s 73 -8.939193 5 Li s + 16 6.233788 1 Li py 17 3.932522 1 Li pz + 15 3.904949 1 Li px 74 3.727288 5 Li px + 134 3.734435 7 Li pz 104 -2.993896 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.104553D-02 + Vector 34 Occ=0.000000D+00 E=-3.069914D-02 MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.437250 6 Li px 105 -4.426318 6 Li pz - 131 3.103041 7 Li s 73 -2.958698 5 Li s - 134 2.382976 7 Li pz 74 -2.366028 5 Li px - 132 1.462798 7 Li px 17 1.420267 1 Li pz - 101 1.385872 6 Li pz 15 -1.378346 1 Li px + 103 4.463653 6 Li px 105 -4.448215 6 Li pz + 131 3.697016 7 Li s 73 -3.554547 5 Li s + 134 2.291868 7 Li pz 74 -2.276637 5 Li px + 132 1.529217 7 Li px 76 -1.412368 5 Li pz + 101 1.344027 6 Li pz 99 -1.317212 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.764955D-02 - MO Center= 7.4D-01, -1.0D+00, 8.1D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.706012D-02 + MO Center= 5.1D-01, -9.9D-01, 5.5D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.362028 1 Li s 102 -28.055999 6 Li s - 17 6.987631 1 Li pz 15 6.477428 1 Li px - 105 6.051165 6 Li pz 131 -6.058203 7 Li s - 103 5.625665 6 Li px 10 -3.570979 1 Li s - 98 2.524035 6 Li s 73 -1.878674 5 Li s + 14 34.288463 1 Li s 102 -25.505323 6 Li s + 17 6.700133 1 Li pz 15 6.308661 1 Li px + 131 -6.056452 7 Li s 105 5.589812 6 Li pz + 103 5.201909 6 Li px 10 -3.712258 1 Li s + 98 2.501933 6 Li s 73 -2.335613 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.733723D-02 - MO Center= -8.5D-01, 1.6D+00, -9.1D-01, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.676323D-02 + MO Center= -8.3D-01, 1.5D+00, -8.8D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.780701 5 Li s 131 -24.079546 7 Li s - 76 5.804700 5 Li pz 132 -5.586761 7 Li px - 15 -3.795079 1 Li px 103 -3.708018 6 Li px - 75 -3.583663 5 Li py 133 3.484090 7 Li py - 14 -3.415035 1 Li s 134 3.418423 7 Li pz + 73 23.309711 5 Li s 131 -22.582660 7 Li s + 76 5.738742 5 Li pz 132 -5.515217 7 Li px + 103 -3.528613 6 Li px 75 -3.232612 5 Li py + 134 3.206873 7 Li pz 15 -3.173759 1 Li px + 74 -3.155084 5 Li px 133 3.137165 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.436433D-02 - MO Center= 9.0D-01, -1.0D+00, 9.8D-01, r^2= 6.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.363907D-02 + MO Center= 1.2D+00, -9.6D-01, 1.3D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.484989 6 Li s 73 -10.203837 5 Li s - 131 -9.697389 7 Li s 14 -8.034473 1 Li s - 103 -5.199760 6 Li px 105 -5.177421 6 Li pz - 127 -3.925056 7 Li s 69 -3.784811 5 Li s - 104 3.339760 6 Li py 33 2.632438 2 H s + 102 24.135773 6 Li s 73 -11.085057 5 Li s + 131 -10.421296 7 Li s 103 -4.588870 6 Li px + 105 -4.571634 6 Li pz 127 -4.235190 7 Li s + 69 -4.051532 5 Li s 104 3.100220 6 Li py + 10 2.979903 1 Li s 33 2.498734 2 H s - Vector 38 Occ=0.000000D+00 E=-2.248687D-02 - MO Center= -3.7D-01, -3.5D-01, 2.2D-02, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.208464D-02 + MO Center= -3.0D-02, -6.9D-01, 2.4D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.056952 1 Li s 102 -44.494259 6 Li s - 10 10.293588 1 Li s 15 7.997120 1 Li px - 73 -7.749369 5 Li s 103 6.897894 6 Li px - 105 6.797473 6 Li pz 17 6.661860 1 Li pz - 98 -5.215266 6 Li s 131 -4.963594 7 Li s + 14 63.145245 1 Li s 102 -50.124947 6 Li s + 10 9.528547 1 Li s 15 8.646133 1 Li px + 73 -7.879354 5 Li s 103 7.868433 6 Li px + 105 7.749100 6 Li pz 17 7.451801 1 Li pz + 98 -6.296956 6 Li s 131 -5.325114 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.229221D-02 - MO Center= 5.1D-02, 1.2D+00, -3.8D-01, r^2= 6.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.189672D-02 + MO Center= -2.0D-02, 1.4D+00, -3.8D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 15.912896 7 Li s 73 -14.224800 5 Li s - 17 -7.293158 1 Li pz 15 5.741329 1 Li px - 14 -5.664403 1 Li s 69 4.489443 5 Li s - 102 3.985100 6 Li s 127 -3.845280 7 Li s - 133 -3.695907 7 Li py 75 3.612742 5 Li py + 131 17.551481 7 Li s 73 -15.880247 5 Li s + 17 -7.492697 1 Li pz 15 6.015047 1 Li px + 14 -5.400794 1 Li s 69 4.358958 5 Li s + 133 -3.941943 7 Li py 127 -3.906984 7 Li s + 75 3.860635 5 Li py 102 3.737803 6 Li s - Vector 40 Occ=0.000000D+00 E=-2.092202D-02 - MO Center= 4.3D-01, -1.6D+00, 4.8D-01, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-2.055006D-02 + MO Center= 2.8D-01, -1.6D+00, 3.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.887578 1 Li s 131 -12.625895 7 Li s - 73 -12.465980 5 Li s 98 -6.970990 6 Li s - 16 4.556516 1 Li py 102 -3.869352 6 Li s - 15 2.975457 1 Li px 17 2.897793 1 Li pz - 134 2.793319 7 Li pz 74 2.729904 5 Li px + 14 18.480833 1 Li s 131 -11.609809 7 Li s + 73 -11.453266 5 Li s 98 -5.818961 6 Li s + 102 4.517816 6 Li s 16 3.958078 1 Li py + 10 -3.696602 1 Li s 53 2.715726 4 H s + 33 2.674011 2 H s 134 2.491761 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.074993D-02 - MO Center= -4.7D-01, -2.7D-01, -4.5D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.027060D-02 + MO Center= -4.5D-01, -2.6D-01, -4.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.875207 6 Li s 14 -16.857938 1 Li s - 98 6.426835 6 Li s 15 -3.132510 1 Li px - 17 -3.088534 1 Li pz 43 2.987690 3 H s - 103 -2.674430 6 Li px 105 -2.606565 6 Li pz - 99 -2.051390 6 Li px 101 -2.023403 6 Li pz + 102 17.737482 6 Li s 14 -15.591353 1 Li s + 98 6.453215 6 Li s 15 -2.964474 1 Li px + 43 2.970361 3 H s 17 -2.921434 1 Li pz + 103 -2.313047 6 Li px 105 -2.251169 6 Li pz + 33 -2.085532 2 H s 53 -2.093706 4 H s - Vector 42 Occ=0.000000D+00 E=-6.034118D-04 - MO Center= 1.5D-01, 1.1D+00, 1.8D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E=-5.168079D-04 + MO Center= 1.8D-01, 1.1D+00, 2.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.297653 1 Li s 73 -14.962640 5 Li s - 131 -14.869580 7 Li s 102 7.043266 6 Li s - 10 5.917620 1 Li s 69 -4.024313 5 Li s - 127 -4.004378 7 Li s 16 3.522366 1 Li py - 76 -2.487446 5 Li pz 134 2.496243 7 Li pz + 14 24.338911 1 Li s 73 -15.289910 5 Li s + 131 -15.212510 7 Li s 102 6.685429 6 Li s + 10 5.709989 1 Li s 69 -3.887150 5 Li s + 127 -3.866638 7 Li s 16 3.617215 1 Li py + 76 -2.558270 5 Li pz 132 -2.550030 7 Li px - Vector 43 Occ=0.000000D+00 E= 1.355527D-03 - MO Center= -2.9D-01, -1.4D+00, -3.2D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 1.741748D-03 + MO Center= -2.6D-01, -1.4D+00, -2.9D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.943380 7 Li s 73 8.778935 5 Li s - 17 4.331317 1 Li pz 15 -4.224774 1 Li px - 133 1.638674 7 Li py 75 -1.623114 5 Li py - 33 -1.581698 2 H s 53 1.567928 4 H s - 101 1.456121 6 Li pz 99 -1.438516 6 Li px + 131 -8.551476 7 Li s 73 8.375886 5 Li s + 17 4.195870 1 Li pz 15 -4.087414 1 Li px + 133 1.574668 7 Li py 75 -1.558561 5 Li py + 33 -1.549899 2 H s 53 1.541195 4 H s + 101 1.450188 6 Li pz 99 -1.435469 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.654611D-03 - MO Center= -5.5D-01, 3.6D-02, -5.6D-01, r^2= 4.6D+01 + Vector 44 Occ=0.000000D+00 E= 5.083555D-03 + MO Center= -5.7D-01, 6.6D-02, -5.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.403320 1 Li s 73 -9.574244 5 Li s - 131 -9.487095 7 Li s 10 -2.863160 1 Li s - 15 2.252099 1 Li px 17 2.211195 1 Li pz - 75 2.139153 5 Li py 133 2.118984 7 Li py - 76 -2.045005 5 Li pz 132 -2.002385 7 Li px + 14 17.818117 1 Li s 73 -9.193583 5 Li s + 131 -9.125046 7 Li s 10 -2.992450 1 Li s + 15 2.187293 1 Li px 17 2.155170 1 Li pz + 75 2.113645 5 Li py 133 2.098816 7 Li py + 69 2.002438 5 Li s 76 -1.980091 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.357400D-02 - MO Center= -8.0D-01, -9.8D-01, -8.2D-01, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.421100D-02 + MO Center= -7.9D-01, -8.6D-01, -8.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.154633 5 Li s 131 -7.116364 7 Li s - 33 -4.350198 2 H s 53 4.248052 4 H s - 75 -1.678674 5 Li py 133 1.666832 7 Li py - 13 1.507625 1 Li pz 105 1.377379 6 Li pz - 103 -1.356083 6 Li px 11 -1.295104 1 Li px + 73 6.850817 5 Li s 131 -6.804524 7 Li s + 33 -4.160684 2 H s 53 4.040649 4 H s + 75 -1.712399 5 Li py 133 1.701339 7 Li py + 13 1.456054 1 Li pz 105 1.301703 6 Li pz + 103 -1.264760 6 Li px 128 -1.255282 7 Li px - Vector 46 Occ=0.000000D+00 E= 1.567175D-02 - MO Center= -1.5D-01, -3.5D-01, -3.0D-01, r^2= 3.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.611189D-02 + MO Center= -9.4D-02, -4.6D-01, -2.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.471298 5 Li s 131 -8.601405 7 Li s - 33 -5.045234 2 H s 53 4.382610 4 H s - 69 -3.542825 5 Li s 102 -2.609328 6 Li s - 10 2.233910 1 Li s 127 2.079200 7 Li s - 76 2.007938 5 Li pz 14 1.846300 1 Li s + 102 12.891650 6 Li s 14 -9.943614 1 Li s + 10 -9.759567 1 Li s 69 3.763001 5 Li s + 13 -3.123412 1 Li pz 11 -3.091455 1 Li px + 73 -3.044923 5 Li s 127 2.879085 7 Li s + 12 -2.707933 1 Li py 33 2.116385 2 H s - Vector 47 Occ=0.000000D+00 E= 1.589010D-02 - MO Center= -2.1D-01, -4.2D-01, -6.3D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.646310D-02 + MO Center= -2.7D-01, -4.4D-01, -1.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.639038 6 Li s 14 -9.830870 1 Li s - 10 -9.728426 1 Li s 127 4.086662 7 Li s - 131 -4.067250 7 Li s 11 -3.228043 1 Li px - 13 -2.983624 1 Li pz 69 2.704963 5 Li s - 12 -2.644662 1 Li py 53 2.480780 4 H s + 131 -10.574759 7 Li s 73 10.121806 5 Li s + 53 5.474762 4 H s 33 -5.114488 2 H s + 127 3.573555 7 Li s 102 2.413379 6 Li s + 69 -2.382793 5 Li s 132 -2.086131 7 Li px + 14 -2.052633 1 Li s 74 -1.935555 5 Li px - Vector 48 Occ=0.000000D+00 E= 2.250292D-02 - MO Center= -5.1D-01, -4.6D-01, -5.1D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.238763D-02 + MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.361710 1 Li s 73 -8.955021 5 Li s - 131 -8.872263 7 Li s 98 -6.968873 6 Li s - 127 -4.719689 7 Li s 69 -4.675035 5 Li s - 102 4.171003 6 Li s 16 3.265316 1 Li py - 53 3.263099 4 H s 33 3.214668 2 H s + 14 16.763651 1 Li s 73 -9.180264 5 Li s + 131 -9.122463 7 Li s 98 -7.353799 6 Li s + 127 -4.805145 7 Li s 69 -4.764134 5 Li s + 102 4.295285 6 Li s 53 3.426791 4 H s + 16 3.373332 1 Li py 33 3.366570 2 H s - Vector 49 Occ=0.000000D+00 E= 2.821769D-02 - MO Center= -5.3D-03, -9.0D-01, 4.9D-02, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.835329D-02 + MO Center= -3.2D-02, -8.4D-01, 2.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.345889 6 Li s 98 -14.628900 6 Li s - 131 -8.289071 7 Li s 73 -7.875057 5 Li s - 10 5.082360 1 Li s 43 -3.804598 3 H s - 33 3.708636 2 H s 53 3.603840 4 H s - 150 3.257380 8 H s 99 3.132176 6 Li px + 102 16.336723 6 Li s 98 -14.467506 6 Li s + 131 -8.015066 7 Li s 73 -7.632337 5 Li s + 10 4.904175 1 Li s 43 -3.875807 3 H s + 33 3.580631 2 H s 53 3.468194 4 H s + 150 3.300372 8 H s 99 3.098841 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.929686D-02 - MO Center= 6.6D-01, -9.3D-01, 5.4D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.950262D-02 + MO Center= 6.6D-01, -9.4D-01, 5.4D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.464845 5 Li s 131 -10.495198 7 Li s - 69 -3.299177 5 Li s 105 3.109520 6 Li pz - 127 3.112826 7 Li s 103 -2.978014 6 Li px - 76 2.185424 5 Li pz 132 -2.175478 7 Li px - 101 -2.154850 6 Li pz 75 -2.030641 5 Li py + 73 10.214123 5 Li s 131 -10.256167 7 Li s + 69 -3.204818 5 Li s 105 3.088075 6 Li pz + 127 3.009327 7 Li s 103 -2.956833 6 Li px + 101 -2.158474 6 Li pz 76 2.135419 5 Li pz + 132 -2.125238 7 Li px 75 -2.016942 5 Li py - Vector 51 Occ=0.000000D+00 E= 3.535878D-02 - MO Center= -6.4D-01, -6.2D-01, -5.0D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.558097D-02 + MO Center= -6.7D-01, -6.3D-01, -5.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.034908 1 Li s 131 -8.730156 7 Li s - 102 -8.430462 6 Li s 10 -8.089494 1 Li s - 73 -7.289963 5 Li s 33 5.515113 2 H s - 53 5.382165 4 H s 98 2.770032 6 Li s - 16 2.739718 1 Li py 17 2.362502 1 Li pz + 14 25.598652 1 Li s 131 -9.128702 7 Li s + 10 -8.094795 1 Li s 102 -8.101760 6 Li s + 73 -7.749441 5 Li s 33 5.624700 2 H s + 53 5.501590 4 H s 16 2.853042 1 Li py + 98 2.442333 6 Li s 17 2.393257 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.612900D-02 - MO Center= -6.2D-01, 1.6D-01, -8.1D-01, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.641563D-02 + MO Center= -6.1D-01, 1.3D-01, -8.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.857705 5 Li s 131 -18.539232 7 Li s - 15 -4.624266 1 Li px 17 4.640419 1 Li pz - 53 -3.392474 4 H s 74 -3.248338 5 Li px - 134 3.195114 7 Li pz 127 3.016047 7 Li s - 33 2.885860 2 H s 69 -2.738477 5 Li s + 73 18.312907 5 Li s 131 -18.096848 7 Li s + 17 4.534707 1 Li pz 15 -4.490565 1 Li px + 53 -3.596443 4 H s 74 -3.166645 5 Li px + 134 3.126713 7 Li pz 33 3.086440 2 H s + 127 2.936126 7 Li s 69 -2.636310 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.863310D-02 - MO Center= 1.7D-01, -7.8D-01, 2.0D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.850279D-02 + MO Center= 1.8D-01, -7.1D-01, 2.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.235020 1 Li s 73 -7.541192 5 Li s - 131 -6.536012 7 Li s 102 -3.709866 6 Li s - 98 -2.817769 6 Li s 69 2.596447 5 Li s - 127 2.473840 7 Li s 15 2.222942 1 Li px - 10 -2.063915 1 Li s 100 -1.992567 6 Li py + 14 17.077267 1 Li s 73 -7.401145 5 Li s + 131 -6.134571 7 Li s 102 -3.122715 6 Li s + 98 -2.999144 6 Li s 69 2.552882 5 Li s + 127 2.391770 7 Li s 15 2.119804 1 Li px + 100 -1.986228 6 Li py 104 1.856812 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.165239D-02 - MO Center= -5.8D-01, -7.9D-01, -5.8D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.213794D-02 + MO Center= -5.8D-01, -8.4D-01, -5.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.888056 1 Li s 10 -13.307553 1 Li s - 102 -10.237680 6 Li s 131 -7.570384 7 Li s - 73 -7.376657 5 Li s 98 4.812980 6 Li s - 127 4.766929 7 Li s 69 4.722405 5 Li s - 33 -3.098040 2 H s 53 -3.075364 4 H s + 14 27.987735 1 Li s 102 -13.081718 6 Li s + 10 -12.966838 1 Li s 131 -7.223612 7 Li s + 73 -6.979902 5 Li s 98 5.206869 6 Li s + 127 4.453048 7 Li s 69 4.394948 5 Li s + 15 3.321644 1 Li px 17 3.326687 1 Li pz - Vector 55 Occ=0.000000D+00 E= 5.472523D-02 - MO Center= -9.9D-01, -3.2D-01, -1.0D+00, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.504470D-02 + MO Center= -9.7D-01, -2.9D-01, -1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.674956 1 Li s 102 -19.755794 6 Li s - 69 -5.842140 5 Li s 10 5.581634 1 Li s - 127 -5.607460 7 Li s 17 3.862221 1 Li pz - 15 3.792792 1 Li px 12 3.714136 1 Li py - 105 3.281689 6 Li pz 103 3.261160 6 Li px + 102 -19.292835 6 Li s 14 17.830621 1 Li s + 10 6.622922 1 Li s 69 -6.215848 5 Li s + 127 -5.976081 7 Li s 12 3.835808 1 Li py + 17 3.676148 1 Li pz 15 3.612268 1 Li px + 105 3.215426 6 Li pz 103 3.189397 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.882001D-02 - MO Center= -3.4D-02, -7.4D-01, 3.5D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.885441D-02 + MO Center= -9.9D-02, -7.6D-01, -3.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.337071 7 Li s 73 8.225002 5 Li s - 33 -4.259622 2 H s 53 3.897824 4 H s - 127 2.414427 7 Li s 132 -2.169565 7 Li px - 76 2.142236 5 Li pz 69 -1.953176 5 Li s - 134 1.375387 7 Li pz 32 1.349631 2 H s + 131 -7.952605 7 Li s 73 7.791768 5 Li s + 33 -4.092152 2 H s 53 3.689692 4 H s + 127 2.260797 7 Li s 132 -2.173795 7 Li px + 76 2.137196 5 Li pz 69 -1.754276 5 Li s + 13 1.384475 1 Li pz 11 -1.329384 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.358273D-02 - MO Center= -6.1D-01, -4.7D-01, -6.1D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.353507D-02 + MO Center= -5.7D-01, -4.2D-01, -5.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.553734 7 Li s 73 7.483212 5 Li s - 69 -5.274154 5 Li s 127 5.274330 7 Li s - 15 -3.018922 1 Li px 17 2.948248 1 Li pz - 53 2.864405 4 H s 33 -2.820017 2 H s - 13 -2.615598 1 Li pz 11 2.544320 1 Li px + 131 -7.978747 7 Li s 73 7.874473 5 Li s + 69 -5.384605 5 Li s 127 5.404939 7 Li s + 33 -3.112415 2 H s 53 3.105936 4 H s + 15 -3.048404 1 Li px 17 2.967583 1 Li pz + 13 -2.539411 1 Li pz 11 2.470392 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.793625D-02 - MO Center= 2.8D-01, 7.0D-01, 2.8D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 6.772470D-02 + MO Center= 2.4D-01, 6.4D-01, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.794841 6 Li s 14 -13.385985 1 Li s - 43 4.834568 3 H s 150 -4.455299 8 H s - 73 -3.823971 5 Li s 131 -3.423665 7 Li s - 53 -3.180052 4 H s 103 -3.120704 6 Li px - 98 3.086245 6 Li s 105 -3.081669 6 Li pz + 102 21.867873 6 Li s 14 -14.440169 1 Li s + 43 4.738358 3 H s 150 -4.368214 8 H s + 73 -3.837155 5 Li s 131 -3.390493 7 Li s + 103 -3.296475 6 Li px 105 -3.255208 6 Li pz + 98 2.871900 6 Li s 53 -2.592239 4 H s - Vector 59 Occ=0.000000D+00 E= 7.036420D-02 - MO Center= -4.0D-01, -8.1D-01, -4.0D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.163619D-02 + MO Center= -3.6D-01, -8.5D-01, -3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.577955 1 Li s 102 -15.189909 6 Li s - 53 -7.117314 4 H s 33 -7.063506 2 H s - 98 3.724981 6 Li s 103 2.491086 6 Li px - 105 2.450924 6 Li pz 127 2.147685 7 Li s - 69 2.062464 5 Li s 11 1.642022 1 Li px + 14 15.223047 1 Li s 102 -13.236802 6 Li s + 53 -7.446372 4 H s 33 -7.363648 2 H s + 98 4.029601 6 Li s 103 2.202233 6 Li px + 105 2.167529 6 Li pz 127 1.864171 7 Li s + 10 1.830071 1 Li s 69 1.813712 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.353614D-02 - MO Center= 2.4D-01, -7.4D-01, 2.3D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.336429D-02 + MO Center= 2.4D-01, -7.4D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.018701 1 Li s 98 -6.992715 6 Li s - 102 -6.231578 6 Li s 131 -4.505716 7 Li s - 73 -4.469630 5 Li s 10 4.247215 1 Li s - 53 2.491370 4 H s 33 2.471623 2 H s - 99 2.339237 6 Li px 101 2.314896 6 Li pz + 14 15.819487 1 Li s 98 -6.982230 6 Li s + 102 -6.061333 6 Li s 131 -4.494840 7 Li s + 73 -4.451616 5 Li s 10 4.022783 1 Li s + 53 2.519023 4 H s 33 2.495530 2 H s + 99 2.332061 6 Li px 101 2.308319 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.183055D-01 - MO Center= -1.7D-01, -3.4D-01, -2.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.182797D-01 + MO Center= -1.7D-01, -3.6D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.774366 1 Li s 102 -2.576280 6 Li s - 85 -0.777500 5 Li dxz 143 -0.779976 7 Li dxz - 94 -0.773505 6 Li s 32 0.699793 2 H s - 52 0.680570 4 H s 65 -0.644719 5 Li s - 123 -0.644051 7 Li s 72 0.627726 5 Li pz + 14 2.997072 1 Li s 102 -2.703234 6 Li s + 94 -0.829800 6 Li s 85 -0.773025 5 Li dxz + 143 -0.775972 7 Li dxz 32 0.721354 2 H s + 52 0.704186 4 H s 65 -0.666841 5 Li s + 123 -0.664890 7 Li s 128 0.618164 7 Li px - Vector 62 Occ=0.000000D+00 E= 1.245940D-01 - MO Center= -3.4D-01, 9.4D-02, -3.3D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.250631D-01 + MO Center= -3.3D-01, 1.1D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.830064 4 H s 32 0.803733 2 H s - 142 -0.453324 7 Li dxy 83 -0.445998 5 Li dxx - 87 0.444387 5 Li dyz 146 0.437683 7 Li dzz - 13 0.397944 1 Li pz 11 -0.390449 1 Li px - 143 0.388201 7 Li dxz 85 -0.345838 5 Li dxz + 52 -0.814140 4 H s 32 0.787600 2 H s + 142 -0.468662 7 Li dxy 87 0.461676 5 Li dyz + 83 -0.434339 5 Li dxx 146 0.423931 7 Li dzz + 143 0.401551 7 Li dxz 13 0.378964 1 Li pz + 11 -0.369075 1 Li px 85 -0.362291 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.279494D-01 - MO Center= -4.7D-01, -5.4D-01, -4.5D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.279587D-01 + MO Center= -4.7D-01, -5.4D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.622706 1 Li s 98 -2.190991 6 Li s - 127 -1.931732 7 Li s 69 -1.904358 5 Li s - 33 1.406556 2 H s 53 1.231338 4 H s - 11 1.052875 1 Li px 102 1.054896 6 Li s - 6 -1.012118 1 Li s 13 1.009336 1 Li pz + 10 4.487280 1 Li s 98 -2.101995 6 Li s + 127 -1.865343 7 Li s 69 -1.832876 5 Li s + 33 1.381002 2 H s 53 1.190252 4 H s + 11 1.036616 1 Li px 6 -1.002771 1 Li s + 13 0.990752 1 Li pz 43 0.979491 3 H s - Vector 64 Occ=0.000000D+00 E= 1.384197D-01 - MO Center= 1.3D-01, -7.1D-01, 1.2D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.381134D-01 + MO Center= 1.4D-01, -7.2D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.368247 4 H s 33 4.339266 2 H s - 131 1.201666 7 Li s 73 -1.186341 5 Li s - 69 0.904801 5 Li s 127 -0.845591 7 Li s - 116 0.726756 6 Li dyz 113 -0.711815 6 Li dxy - 52 0.689513 4 H s 13 -0.675086 1 Li pz + 53 -4.495763 4 H s 33 4.466317 2 H s + 131 1.265159 7 Li s 73 -1.248261 5 Li s + 69 0.990913 5 Li s 127 -0.930626 7 Li s + 116 0.737862 6 Li dyz 113 -0.722494 6 Li dxy + 52 0.701251 4 H s 32 -0.677159 2 H s - Vector 65 Occ=0.000000D+00 E= 1.688239D-01 - MO Center= -5.7D-02, -4.8D-01, -1.6D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.689141D-01 + MO Center= -5.7D-02, -4.7D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.226809 2 H s 53 -2.158405 4 H s - 73 -0.850365 5 Li s 131 0.772722 7 Li s - 84 -0.679520 5 Li dxy 145 0.671191 7 Li dyz - 142 0.629161 7 Li dxy 87 -0.616100 5 Li dyz - 144 -0.578995 7 Li dyy 86 0.555451 5 Li dyy + 33 2.355273 2 H s 53 -2.281657 4 H s + 73 -0.880327 5 Li s 131 0.801628 7 Li s + 84 -0.689910 5 Li dxy 145 0.681136 7 Li dyz + 142 0.627702 7 Li dxy 87 -0.613796 5 Li dyz + 144 -0.574318 7 Li dyy 86 0.550132 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.728988D-01 - MO Center= -3.5D-02, -6.0D-01, -7.9D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.733343D-01 + MO Center= -4.2D-02, -5.9D-01, -8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.773558 1 Li s 14 3.342542 1 Li s - 69 -2.517060 5 Li s 127 -2.517985 7 Li s - 131 -2.482696 7 Li s 53 2.427496 4 H s - 73 -2.417912 5 Li s 33 2.371937 2 H s - 102 1.819036 6 Li s 98 -1.802299 6 Li s + 10 4.695401 1 Li s 14 3.477209 1 Li s + 53 2.624554 4 H s 33 2.568859 2 H s + 131 -2.571926 7 Li s 69 -2.557643 5 Li s + 127 -2.556984 7 Li s 73 -2.506211 5 Li s + 98 -1.976471 6 Li s 102 1.887839 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.884971D-01 - MO Center= -3.7D-01, 9.8D-02, -3.8D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.893964D-01 + MO Center= -3.8D-01, 1.1D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.554458 5 Li s 131 -2.501533 7 Li s - 33 -2.224189 2 H s 53 2.168877 4 H s - 85 -0.999435 5 Li dxz 143 0.986512 7 Li dxz - 15 -0.777145 1 Li px 17 0.776875 1 Li pz - 123 0.654486 7 Li s 65 -0.647525 5 Li s + 73 2.643715 5 Li s 131 -2.587107 7 Li s + 33 -2.397202 2 H s 53 2.335644 4 H s + 85 -0.992221 5 Li dxz 143 0.977708 7 Li dxz + 15 -0.771924 1 Li px 17 0.769644 1 Li pz + 123 0.688483 7 Li s 65 -0.680014 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.034897D-01 - MO Center= -2.5D-01, -6.4D-01, -2.8D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.032680D-01 + MO Center= -2.3D-01, -6.6D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.706218 2 H s 53 -2.591210 4 H s - 84 -0.957973 5 Li dxy 145 0.960346 7 Li dyz - 69 -0.883059 5 Li s 127 0.850865 7 Li s - 9 -0.801131 1 Li pz 101 -0.786079 6 Li pz - 7 0.772459 1 Li px 99 0.764219 6 Li px + 33 2.984268 2 H s 53 -2.861094 4 H s + 84 -0.948230 5 Li dxy 145 0.949257 7 Li dyz + 9 -0.810763 1 Li pz 101 -0.798462 6 Li pz + 69 -0.790021 5 Li s 7 0.779561 1 Li px + 99 0.777274 6 Li px 127 0.752831 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.125377D-01 - MO Center= -2.8D-01, -8.1D-01, -2.6D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.136306D-01 + MO Center= -2.5D-01, -8.1D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.237671 1 Li s 14 4.171818 1 Li s - 69 -2.385634 5 Li s 127 -2.395459 7 Li s - 53 1.798392 4 H s 33 1.746894 2 H s - 102 -1.636091 6 Li s 11 1.286009 1 Li px - 13 1.272460 1 Li pz 131 -1.246047 7 Li s + 14 4.249274 1 Li s 10 4.172777 1 Li s + 69 -2.483449 5 Li s 127 -2.490599 7 Li s + 53 2.068396 4 H s 33 1.999809 2 H s + 102 -1.468804 6 Li s 98 -1.404087 6 Li s + 131 -1.357183 7 Li s 73 -1.274504 5 Li s - Vector 70 Occ=0.000000D+00 E= 2.161103D-01 - MO Center= -1.7D-02, -8.6D-01, -1.3D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.158836D-01 + MO Center= -1.9D-02, -8.6D-01, -3.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.141186 4 H s 33 3.056901 2 H s - 102 2.011445 6 Li s 94 -1.823087 6 Li s - 98 -1.592483 6 Li s 127 -1.508980 7 Li s - 69 -1.494009 5 Li s 131 -1.305646 7 Li s - 73 -1.282499 5 Li s 95 1.210246 6 Li px + 53 3.348143 4 H s 33 3.253991 2 H s + 102 2.018342 6 Li s 94 -1.898508 6 Li s + 98 -1.717728 6 Li s 127 -1.557371 7 Li s + 69 -1.544133 5 Li s 131 -1.351323 7 Li s + 73 -1.325324 5 Li s 95 1.233180 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.247287D-01 - MO Center= 2.9D-01, -9.6D-01, 2.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.243984D-01 + MO Center= 2.8D-01, -9.6D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.934127 6 Li s 102 -3.424396 6 Li s - 73 1.995178 5 Li s 33 -1.899394 2 H s - 131 1.775570 7 Li s 53 -1.599639 4 H s - 69 -1.526686 5 Li s 127 -1.388081 7 Li s - 99 -1.081378 6 Li px 101 -1.074394 6 Li pz + 98 4.951737 6 Li s 102 -3.478019 6 Li s + 33 -1.973551 2 H s 73 1.948062 5 Li s + 131 1.744117 7 Li s 53 -1.685921 4 H s + 69 -1.533287 5 Li s 127 -1.399463 7 Li s + 99 -1.077088 6 Li px 101 -1.068751 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.291043D-01 + Vector 72 Occ=0.000000D+00 E= 2.295246D-01 MO Center= -8.1D-01, -1.3D+00, -7.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.460082 4 H s 33 2.252699 2 H s - 131 2.041260 7 Li s 52 -1.894280 4 H s - 73 -1.869346 5 Li s 32 1.825892 2 H s - 24 1.281106 1 Li dxx 29 -1.286374 1 Li dzz - 127 -1.229191 7 Li s 69 1.091505 5 Li s + 53 -2.607619 4 H s 33 2.408687 2 H s + 131 2.096540 7 Li s 52 -1.943972 4 H s + 73 -1.948166 5 Li s 32 1.873467 2 H s + 127 -1.304641 7 Li s 24 1.290980 1 Li dxx + 29 -1.296886 1 Li dzz 69 1.181519 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.501309D-01 - MO Center= 9.2D-02, -8.6D-01, 9.7D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.503613D-01 + MO Center= 1.0D-01, -8.8D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.379909 1 Li s 98 -4.380733 6 Li s - 33 4.230297 2 H s 53 4.193551 4 H s - 10 -3.427877 1 Li s 73 -2.459180 5 Li s - 131 -2.371829 7 Li s 32 2.025979 2 H s - 52 1.959764 4 H s 6 -1.837687 1 Li s + 14 6.500200 1 Li s 98 -4.520972 6 Li s + 33 4.388144 2 H s 53 4.347115 4 H s + 10 -3.403721 1 Li s 73 -2.534411 5 Li s + 131 -2.443824 7 Li s 32 2.040912 2 H s + 52 1.970715 4 H s 6 -1.880630 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.620876D-01 - MO Center= 3.0D-01, -6.5D-01, 2.4D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.615635D-01 + MO Center= 2.9D-01, -6.3D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.619864 5 Li s 127 -2.605197 7 Li s - 53 -2.213569 4 H s 131 2.011274 7 Li s - 33 1.968737 2 H s 73 -1.882142 5 Li s - 87 -1.334397 5 Li dyz 142 1.288091 7 Li dxy - 52 -1.252294 4 H s 32 1.133044 2 H s + 69 2.651979 5 Li s 127 -2.634510 7 Li s + 53 -2.294972 4 H s 131 2.052370 7 Li s + 33 2.017830 2 H s 73 -1.907956 5 Li s + 87 -1.340226 5 Li dyz 142 1.288244 7 Li dxy + 52 -1.252343 4 H s 32 1.117646 2 H s - Vector 75 Occ=0.000000D+00 E= 2.782762D-01 - MO Center= -3.8D-01, -1.0D+00, -3.4D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.774651D-01 + MO Center= -3.7D-01, -1.0D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.468548 1 Li s 14 -4.481537 1 Li s - 98 -2.466112 6 Li s 32 -2.379240 2 H s - 73 2.387175 5 Li s 52 -2.302277 4 H s - 131 2.286209 7 Li s 33 -2.070514 2 H s - 53 -2.025918 4 H s 27 -1.278572 1 Li dyy + 10 4.566396 1 Li s 14 -4.265910 1 Li s + 32 -2.435668 2 H s 73 2.397307 5 Li s + 52 -2.355172 4 H s 98 -2.314237 6 Li s + 33 -2.298706 2 H s 131 2.288947 7 Li s + 53 -2.248986 4 H s 27 -1.276745 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.805206D-01 - MO Center= -3.3D-01, -7.0D-01, -3.1D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.807419D-01 + MO Center= -3.6D-01, -7.0D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.115806 1 Li s 102 -4.662260 6 Li s - 10 3.879375 1 Li s 33 -2.543443 2 H s - 53 -2.463828 4 H s 32 -1.988334 2 H s - 52 -1.887567 4 H s 94 1.657983 6 Li s - 123 1.464061 7 Li s 131 -1.442434 7 Li s + 14 7.052918 1 Li s 102 -4.646818 6 Li s + 10 3.993881 1 Li s 33 -2.609479 2 H s + 53 -2.519597 4 H s 32 -2.016871 2 H s + 52 -1.910870 4 H s 94 1.710700 6 Li s + 123 1.477551 7 Li s 131 -1.423678 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.136598D-01 - MO Center= 5.5D-02, -3.5D-01, 7.9D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.140347D-01 + MO Center= 1.2D-01, -3.9D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.863952 1 Li s 102 -6.442434 6 Li s - 10 -5.471227 1 Li s 94 4.278249 6 Li s - 98 3.898472 6 Li s 95 -2.984589 6 Li px - 97 -2.916829 6 Li pz 32 -2.677713 2 H s - 52 -2.573122 4 H s 127 2.463365 7 Li s + 14 7.244308 1 Li s 102 -6.996584 6 Li s + 10 -5.409581 1 Li s 94 4.521495 6 Li s + 98 4.051154 6 Li s 95 -3.127584 6 Li px + 97 -3.084475 6 Li pz 32 -2.747228 2 H s + 52 -2.688526 4 H s 127 2.429617 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.180896D-01 - MO Center= 1.6D-01, -6.9D-01, 1.6D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.170706D-01 + MO Center= 1.6D-01, -7.2D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.770351 4 H s 32 5.687860 2 H s - 131 4.412787 7 Li s 73 -4.319114 5 Li s - 53 -4.013391 4 H s 33 3.915074 2 H s - 97 -3.249791 6 Li pz 95 2.993422 6 Li px - 123 -2.628129 7 Li s 65 2.598149 5 Li s + 52 -5.867353 4 H s 32 5.810766 2 H s + 131 4.462994 7 Li s 53 -4.424320 4 H s + 73 -4.358420 5 Li s 33 4.321079 2 H s + 97 -3.324483 6 Li pz 95 3.102268 6 Li px + 123 -2.684523 7 Li s 65 2.631550 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.279120D-01 - MO Center= 2.3D-01, -4.7D-01, 2.1D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.286686D-01 + MO Center= 1.8D-01, -4.2D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.222029 6 Li s 14 -9.717419 1 Li s - 94 -3.800170 6 Li s 95 3.215802 6 Li px - 97 3.043280 6 Li pz 7 2.792583 1 Li px - 98 -2.800111 6 Li s 9 2.742007 1 Li pz - 26 2.482025 1 Li dxz 114 -2.275591 6 Li dxz + 102 12.973908 6 Li s 14 -9.432840 1 Li s + 94 -3.570812 6 Li s 95 3.059934 6 Li px + 97 2.892013 6 Li pz 7 2.699915 1 Li px + 98 -2.693252 6 Li s 9 2.647944 1 Li pz + 26 2.475825 1 Li dxz 114 -2.233312 6 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.438201D-01 - MO Center= -7.3D-02, 7.0D-01, -7.5D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.441541D-01 + MO Center= -7.4D-02, 7.0D-01, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.206057 1 Li s 102 -4.689983 6 Li s - 26 -1.824059 1 Li dxz 98 1.588541 6 Li s - 32 1.374720 2 H s 52 1.333280 4 H s - 149 -1.134306 8 H s 114 1.034968 6 Li dxz - 7 -0.937214 1 Li px 127 -0.927229 7 Li s + 14 6.431359 1 Li s 102 -4.725314 6 Li s + 26 -1.826961 1 Li dxz 98 1.507570 6 Li s + 32 1.365664 2 H s 52 1.324816 4 H s + 149 -1.139805 8 H s 114 1.031646 6 Li dxz + 73 -0.974514 5 Li s 127 -0.965668 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.501384D-01 - MO Center= -7.0D-01, -3.5D-01, -6.9D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.493404D-01 + MO Center= -7.0D-01, -3.5D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.526764 5 Li s 131 -4.479663 7 Li s - 69 -2.596330 5 Li s 127 2.596016 7 Li s - 123 1.982929 7 Li s 65 -1.967004 5 Li s - 25 1.669637 1 Li dxy 28 -1.675828 1 Li dyz - 7 1.294199 1 Li px 9 -1.271366 1 Li pz + 73 4.449503 5 Li s 131 -4.405394 7 Li s + 69 -2.584256 5 Li s 127 2.575455 7 Li s + 65 -1.955682 5 Li s 123 1.962146 7 Li s + 25 1.668277 1 Li dxy 28 -1.672230 1 Li dyz + 7 1.270062 1 Li px 9 -1.254215 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.642078D-01 - MO Center= -5.4D-01, 3.8D-01, -2.8D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.650795D-01 + MO Center= -5.9D-01, 3.7D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.404732 1 Li s 102 -7.101242 6 Li s - 123 -2.821687 7 Li s 65 -2.730373 5 Li s - 98 1.891758 6 Li s 69 -1.840322 5 Li s - 127 -1.831042 7 Li s 6 -1.491068 1 Li s - 144 1.338265 7 Li dyy 86 1.253023 5 Li dyy + 14 8.357530 1 Li s 102 -7.102706 6 Li s + 123 -2.806746 7 Li s 65 -2.651582 5 Li s + 98 1.908543 6 Li s 127 -1.816985 7 Li s + 69 -1.805547 5 Li s 6 -1.477557 1 Li s + 144 1.360826 7 Li dyy 86 1.235458 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.677035D-01 - MO Center= 3.4D-02, 3.2D-01, -2.1D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.676389D-01 + MO Center= 7.5D-02, 3.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.529422 7 Li s 73 5.480894 5 Li s - 65 -1.838780 5 Li s 123 1.602998 7 Li s - 32 1.330170 2 H s 53 -1.292290 4 H s - 52 -1.248949 4 H s 33 1.176349 2 H s - 86 1.151227 5 Li dyy 76 1.126576 5 Li pz + 131 -5.304967 7 Li s 73 5.252987 5 Li s + 65 -1.867303 5 Li s 123 1.545356 7 Li s + 53 -1.423352 4 H s 32 1.277973 2 H s + 33 1.263104 2 H s 52 -1.176859 4 H s + 86 1.166642 5 Li dyy 76 1.098989 5 Li pz - Vector 84 Occ=0.000000D+00 E= 3.790574D-01 - MO Center= 1.2D-01, 2.7D-01, 1.0D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.786329D-01 + MO Center= 1.2D-01, 4.7D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.685180 6 Li s 14 -2.257896 1 Li s - 69 -1.806248 5 Li s 127 -1.808876 7 Li s - 32 -1.664130 2 H s 52 -1.671530 4 H s - 65 -1.634743 5 Li s 123 -1.620752 7 Li s - 94 1.590177 6 Li s 131 -1.283180 7 Li s + 102 4.690904 6 Li s 69 -1.888854 5 Li s + 127 -1.882613 7 Li s 14 -1.857477 1 Li s + 65 -1.725014 5 Li s 123 -1.694156 7 Li s + 32 -1.601769 2 H s 52 -1.606830 4 H s + 131 -1.504122 7 Li s 94 1.417508 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.845806D-01 - MO Center= -4.2D-01, 1.5D-01, -3.6D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.847925D-01 + MO Center= -4.2D-01, 1.4D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.100177 7 Li s 73 4.937873 5 Li s - 65 -2.027366 5 Li s 123 1.952237 7 Li s - 69 -1.329219 5 Li s 17 1.264485 1 Li pz - 15 -1.213887 1 Li px 127 1.188867 7 Li s - 133 0.976480 7 Li py 75 -0.962591 5 Li py + 131 -5.137067 7 Li s 73 4.956503 5 Li s + 65 -2.054098 5 Li s 123 1.975721 7 Li s + 69 -1.325494 5 Li s 17 1.273417 1 Li pz + 15 -1.212789 1 Li px 127 1.184929 7 Li s + 33 1.010306 2 H s 133 0.980146 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.917936D-01 - MO Center= -1.1D-01, 7.5D-01, -1.9D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.913657D-01 + MO Center= -1.2D-01, 5.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.759228 1 Li s 73 -3.671570 5 Li s - 131 -3.542833 7 Li s 98 -2.339243 6 Li s - 10 2.235506 1 Li s 94 -2.075404 6 Li s - 6 1.541828 1 Li s 43 1.254533 3 H s - 127 -1.253320 7 Li s 69 -1.218744 5 Li s + 14 7.379366 1 Li s 73 -3.690187 5 Li s + 131 -3.526961 7 Li s 98 -2.379973 6 Li s + 94 -2.230634 6 Li s 10 2.097648 1 Li s + 6 1.475769 1 Li s 16 1.227318 1 Li py + 43 1.176450 3 H s 127 -1.127059 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.939148D-01 - MO Center= 3.6D-01, -9.2D-01, 1.9D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.936547D-01 + MO Center= 3.3D-01, -9.5D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.841344 1 Li s 10 -3.010348 1 Li s - 6 -2.707969 1 Li s 73 -2.632581 5 Li s - 131 -2.354769 7 Li s 102 -1.637458 6 Li s - 26 -1.537725 1 Li dxz 117 1.259690 6 Li dzz - 112 1.207297 6 Li dxx 114 1.103470 6 Li dxz + 14 7.283950 1 Li s 10 -3.174203 1 Li s + 6 -2.824195 1 Li s 73 -2.672355 5 Li s + 131 -2.537730 7 Li s 102 -1.846884 6 Li s + 26 -1.573273 1 Li dxz 112 1.360952 6 Li dxx + 117 1.367600 6 Li dzz 114 1.153982 6 Li dxz - Vector 88 Occ=0.000000D+00 E= 3.953316D-01 - MO Center= 3.3D-01, -8.2D-01, 4.6D-01, r^2= 9.3D+00 + Vector 88 Occ=0.000000D+00 E= 3.970987D-01 + MO Center= 3.9D-01, -8.4D-01, 3.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.870911 7 Li s 73 -1.330566 5 Li s - 33 1.306166 2 H s 53 -1.174048 4 H s - 9 0.730906 1 Li pz 126 0.708789 7 Li pz - 14 -0.703953 1 Li s 142 0.680805 7 Li dxy - 127 -0.650891 7 Li s 112 -0.632654 6 Li dxx + 131 2.012889 7 Li s 73 -1.652848 5 Li s + 33 1.423956 2 H s 53 -1.266314 4 H s + 127 -0.727188 7 Li s 9 0.688640 1 Li pz + 126 0.683688 7 Li pz 142 0.658531 7 Li dxy + 66 -0.630470 5 Li px 87 -0.614144 5 Li dyz - Vector 89 Occ=0.000000D+00 E= 4.015697D-01 - MO Center= -4.6D-01, -1.4D+00, -4.2D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.019952D-01 + MO Center= -4.8D-01, -1.3D+00, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.422222 1 Li s 73 -4.562657 5 Li s - 131 -4.512400 7 Li s 10 -4.268981 1 Li s - 6 -3.388707 1 Li s 69 2.331309 5 Li s - 127 2.321508 7 Li s 117 2.289043 6 Li dzz - 112 2.273923 6 Li dxx 7 -2.076642 1 Li px + 14 9.874194 1 Li s 73 -4.358281 5 Li s + 131 -4.275550 7 Li s 10 -4.202384 1 Li s + 6 -3.277929 1 Li s 69 2.351876 5 Li s + 127 2.328616 7 Li s 117 2.215787 6 Li dzz + 112 2.191531 6 Li dxx 7 -2.033213 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.203109D-01 - MO Center= 5.4D-02, -3.9D-01, 5.9D-03, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.198988D-01 + MO Center= 5.9D-02, -3.9D-01, 7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.695953 2 H s 52 -2.681172 4 H s - 95 2.599754 6 Li px 97 -2.610153 6 Li pz - 112 -1.298566 6 Li dxx 117 1.268211 6 Li dzz - 73 1.208903 5 Li s 131 -1.202651 7 Li s - 33 1.042108 2 H s 53 -1.035450 4 H s + 32 2.558022 2 H s 97 -2.553881 6 Li pz + 52 -2.539348 4 H s 95 2.542981 6 Li px + 112 -1.259231 6 Li dxx 117 1.230698 6 Li dzz + 33 1.197258 2 H s 53 -1.190820 4 H s + 73 1.071357 5 Li s 131 -1.068263 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.324002D-01 - MO Center= 6.8D-01, -1.4D+00, 6.7D-01, r^2= 7.8D+00 + Vector 91 Occ=0.000000D+00 E= 4.327137D-01 + MO Center= 6.4D-01, -1.3D+00, 6.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.350696 6 Li s 52 -2.173105 4 H s - 32 -2.124619 2 H s 96 -1.488854 6 Li py - 97 -1.480089 6 Li pz 14 -1.458178 1 Li s - 95 -1.422638 6 Li px 92 1.097405 6 Li py - 10 1.060200 1 Li s 117 0.995968 6 Li dzz + 102 2.449399 6 Li s 14 -2.146000 1 Li s + 52 -2.047616 4 H s 32 -1.995345 2 H s + 97 -1.566999 6 Li pz 95 -1.505169 6 Li px + 96 -1.467251 6 Li py 10 1.157667 1 Li s + 92 1.078275 6 Li py 114 1.022522 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.393137D-01 - MO Center= -7.9D-01, -9.8D-01, -7.5D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.403744D-01 + MO Center= -7.7D-01, -1.0D+00, -7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.528988 1 Li s 26 2.594090 1 Li dxz - 8 -2.440240 1 Li py 102 -2.181962 6 Li s - 73 -2.043985 5 Li s 131 -2.017272 7 Li s - 32 -1.726646 2 H s 52 -1.645457 4 H s - 114 -1.535256 6 Li dxz 7 1.453155 1 Li px + 14 6.262185 1 Li s 26 2.547160 1 Li dxz + 8 -2.406425 1 Li py 102 -2.048969 6 Li s + 73 -1.982917 5 Li s 131 -1.965121 7 Li s + 32 -1.901065 2 H s 52 -1.825159 4 H s + 7 1.476300 1 Li px 114 -1.461387 6 Li dxz - Vector 93 Occ=0.000000D+00 E= 4.474482D-01 - MO Center= -6.0D-01, -1.1D+00, -6.3D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.473429D-01 + MO Center= -5.9D-01, -1.1D+00, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.669411 1 Li s 32 2.485556 2 H s - 52 2.383116 4 H s 24 2.217621 1 Li dxx - 29 2.191967 1 Li dzz 10 -2.037110 1 Li s - 95 1.828627 6 Li px 97 1.804063 6 Li pz - 67 1.776716 5 Li py 125 1.742060 7 Li py + 14 2.713440 1 Li s 32 2.443317 2 H s + 52 2.339111 4 H s 24 2.227436 1 Li dxx + 29 2.205101 1 Li dzz 10 -1.993732 1 Li s + 95 1.862995 6 Li px 97 1.836486 6 Li pz + 67 1.775609 5 Li py 125 1.750122 7 Li py - Vector 94 Occ=0.000000D+00 E= 4.597115D-01 - MO Center= -4.3D-01, -1.9D-01, -3.7D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.620570D-01 + MO Center= -4.4D-01, -1.4D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.726065 1 Li pz 7 3.642530 1 Li px - 28 -2.329901 1 Li dyz 126 -2.318760 7 Li pz - 25 2.293157 1 Li dxy 66 2.250084 5 Li px - 146 2.215839 7 Li dzz 125 -2.171010 7 Li py - 67 2.145636 5 Li py 83 -2.153670 5 Li dxx + 9 -3.665983 1 Li pz 7 3.585704 1 Li px + 28 -2.345177 1 Li dyz 25 2.308849 1 Li dxy + 126 -2.309982 7 Li pz 66 2.246616 5 Li px + 125 -2.242062 7 Li py 67 2.227235 5 Li py + 146 2.223212 7 Li dzz 83 -2.168319 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.778084D-01 - MO Center= -7.5D-02, -9.6D-01, 6.8D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.795727D-01 + MO Center= -6.3D-01, 1.6D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.091100 2 H s 52 -4.834123 4 H s - 33 -1.800631 2 H s 53 1.575445 4 H s - 125 1.425184 7 Li py 67 -1.408446 5 Li py - 131 -1.402037 7 Li s 73 1.367625 5 Li s - 142 1.314782 7 Li dxy 87 -1.282503 5 Li dyz + 32 3.872733 2 H s 29 -2.832168 1 Li dzz + 9 -2.711124 1 Li pz 24 -2.474701 1 Li dxx + 7 -2.041261 1 Li px 6 2.030044 1 Li s + 42 -1.974136 3 H s 97 -1.816553 6 Li pz + 149 1.820009 8 H s 33 -1.739229 2 H s - Vector 96 Occ=0.000000D+00 E= 4.786023D-01 - MO Center= -2.1D-01, 1.7D-01, -3.8D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.798326D-01 + MO Center= 3.0D-01, -8.9D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.879790 1 Li dxx 29 2.803609 1 Li dzz - 52 -2.791033 4 H s 7 2.618338 1 Li px - 9 2.512501 1 Li pz 6 -2.120719 1 Li s - 32 -2.086502 2 H s 42 1.953619 3 H s - 95 1.857962 6 Li px 114 -1.861758 6 Li dxz + 52 5.709262 4 H s 32 -4.140561 2 H s + 53 -1.799456 4 H s 7 -1.775625 1 Li px + 24 -1.414395 1 Li dxx 67 1.396920 5 Li py + 87 1.355548 5 Li dyz 73 -1.337590 5 Li s + 131 1.230880 7 Li s 68 -1.205731 5 Li pz - Vector 97 Occ=0.000000D+00 E= 5.136415D-01 - MO Center= 1.8D-01, -7.3D-02, 1.7D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.144153D-01 + MO Center= 1.9D-01, -1.4D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.738500 6 Li s 14 -3.770331 1 Li s - 32 -3.410873 2 H s 52 -3.359397 4 H s - 53 3.207670 4 H s 33 3.179250 2 H s - 98 -2.642874 6 Li s 10 2.341538 1 Li s - 127 -2.272043 7 Li s 69 -2.228861 5 Li s + 102 4.751989 6 Li s 14 -3.829803 1 Li s + 32 -3.663865 2 H s 52 -3.614549 4 H s + 53 3.094740 4 H s 33 3.060326 2 H s + 98 -2.579860 6 Li s 10 2.261763 1 Li s + 127 -2.203202 7 Li s 69 -2.161046 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.381618D-01 + MO Center= -7.2D-02, 5.0D-01, -9.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.982903 1 Li px 9 -1.821786 1 Li pz + 33 1.752241 2 H s 53 -1.745299 4 H s + 25 1.281835 1 Li dxy 28 -1.257472 1 Li dyz + 66 1.109806 5 Li px 32 -1.087389 2 H s + 126 -1.086806 7 Li pz 52 1.076554 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.411107D-01 + MO Center= 1.5D-01, 6.8D-01, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.669723 6 Li s 14 -8.646575 1 Li s + 95 3.086155 6 Li px 97 2.995297 6 Li pz + 43 2.834726 3 H s 150 -2.693440 8 H s + 149 2.625477 8 H s 112 -2.548076 6 Li dxx + 42 -2.517249 3 H s 117 -2.502424 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.696468D-01 + MO Center= -1.0D-01, 3.3D-01, -5.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.182398 6 Li s 14 -3.599038 1 Li s + 33 -3.113663 2 H s 53 -3.074846 4 H s + 6 -2.684867 1 Li s 42 -1.744468 3 H s + 94 -1.743171 6 Li s 43 1.620839 3 H s + 10 -1.595538 1 Li s 102 1.409411 6 Li s + + Vector 101 Occ=0.000000D+00 E= 5.755299D-01 + MO Center= -2.1D-01, -2.4D-01, -2.9D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.252535 4 H s 32 2.158910 2 H s + 131 -2.063873 7 Li s 65 2.046516 5 Li s + 73 2.032558 5 Li s 123 -1.938341 7 Li s + 97 -1.442314 6 Li pz 53 1.364740 4 H s + 95 1.358370 6 Li px 33 -1.166534 2 H s + + Vector 102 Occ=0.000000D+00 E= 6.663932D-01 + MO Center= -1.2D-01, 6.1D-02, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.662617 1 Li s 94 2.819730 6 Li s + 131 -2.678521 7 Li s 6 2.655362 1 Li s + 73 -2.651873 5 Li s 8 -2.395311 1 Li py + 29 -2.268700 1 Li dzz 24 -2.241289 1 Li dxx + 27 -2.246969 1 Li dyy 68 1.710164 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.494784D-01 + MO Center= 7.6D-02, -9.8D-01, 7.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.161754 4 H s 32 4.116749 2 H s + 97 -0.893214 6 Li pz 95 0.837000 6 Li px + 124 -0.791928 7 Li px 68 0.779726 5 Li pz + 24 0.732463 1 Li dxx 29 -0.729830 1 Li dzz + 51 0.652844 4 H s 31 -0.645811 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.610481D-01 + MO Center= 2.4D-01, -6.1D-01, 1.1D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.149284 6 Li s 14 2.966434 1 Li s + 10 2.196150 1 Li s 32 -1.931571 2 H s + 52 -1.863970 4 H s 102 -1.766255 6 Li s + 98 -1.636801 6 Li s 65 1.196135 5 Li s + 7 -1.175557 1 Li px 123 1.097626 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.722569D-01 + MO Center= -1.0D-01, -1.0D+00, 3.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.022346 1 Li pz 7 1.854507 1 Li px + 33 1.284566 2 H s 53 -1.286215 4 H s + 123 1.208716 7 Li s 29 -1.170935 1 Li dzz + 65 -1.164514 5 Li s 24 1.057536 1 Li dxx + 127 -1.033061 7 Li s 69 0.987331 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.146504D-01 + MO Center= 1.4D-01, 7.3D-01, 1.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.595705 1 Li s 32 1.470092 2 H s + 102 -1.447449 6 Li s 52 1.399739 4 H s + 94 1.378752 6 Li s 7 -1.328367 1 Li px + 9 -1.243753 1 Li pz 123 -0.834609 7 Li s + 65 -0.812249 5 Li s 10 -0.802508 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.215527D-01 + MO Center= 2.8D-01, 1.6D+00, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.754131 4 H s 32 0.738589 2 H s + 47 0.725484 3 H px 154 -0.707962 8 H px + 49 -0.694724 3 H pz 156 0.670698 8 H pz + 112 -0.533584 6 Li dxx 117 0.514402 6 Li dzz + 95 0.490817 6 Li px 97 -0.474276 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.298565D-01 + MO Center= 2.0D-01, 1.6D+00, 1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.773793 4 H s 32 1.716222 2 H s + 98 1.534388 6 Li s 10 -1.178875 1 Li s + 33 -1.111091 2 H s 53 -1.086285 4 H s + 65 -1.087498 5 Li s 102 -1.088787 6 Li s + 123 -1.038341 7 Li s 73 0.857651 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.433846D-01 + MO Center= 1.7D-01, 1.9D-02, 2.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.281791 7 Li s 65 -1.127384 5 Li s + 32 -0.940126 2 H s 69 -0.753565 5 Li s + 142 -0.743336 7 Li dxy 52 0.726118 4 H s + 87 0.691521 5 Li dyz 127 0.659663 7 Li s + 131 -0.642833 7 Li s 146 -0.644922 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 8.632345D-01 + MO Center= 1.4D-01, 1.3D+00, 1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818625 2 H s 52 1.824880 4 H s + 94 -1.431490 6 Li s 102 1.180247 6 Li s + 95 1.153209 6 Li px 97 1.158279 6 Li pz + 48 0.939274 3 H py 155 -0.935531 8 H py + 123 -0.825397 7 Li s 65 -0.762166 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.195213D-01 + MO Center= 1.8D-01, -5.6D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.370846 6 Li s 123 -1.221189 7 Li s + 115 -1.211826 6 Li dyy 65 -1.157486 5 Li s + 53 1.099635 4 H s 33 1.065096 2 H s + 69 -0.936811 5 Li s 127 -0.925959 7 Li s + 52 -0.786545 4 H s 102 0.786712 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.131403D+00 + MO Center= -3.6D-01, 2.5D-01, -5.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.999653 5 Li dxy 139 -0.949796 7 Li dyz + 77 -0.526645 5 Li dxx 136 -0.520369 7 Li dxy + 65 0.517589 5 Li s 84 -0.518524 5 Li dxy + 81 0.514236 5 Li dyz 140 0.512524 7 Li dzz + 145 0.492609 7 Li dyz 123 -0.485819 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.135898D+00 + MO Center= -4.7D-01, 2.8D-01, -3.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.130706 1 Li s 139 -1.047822 7 Li dyz + 78 -1.009150 5 Li dxy 10 0.921181 1 Li s + 94 -0.849540 6 Li s 79 -0.591047 5 Li dxz + 137 -0.567680 7 Li dxz 145 0.555736 7 Li dyz + 131 -0.544691 7 Li s 73 -0.535299 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.155104D+00 + MO Center= -1.5D+00, 4.2D-02, 9.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.390048 7 Li s 10 1.312212 1 Li s + 137 -1.273965 7 Li dxz 98 -1.177121 6 Li s + 33 1.123223 2 H s 6 0.881806 1 Li s + 138 0.816305 7 Li dyy 143 0.732042 7 Li dxz + 95 0.695536 6 Li px 32 0.667722 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.155432D+00 + MO Center= 8.8D-01, 4.5D-04, -1.5D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.567458 1 Li s 98 -1.413798 6 Li s + 65 -1.319877 5 Li s 79 -1.238949 5 Li dxz + 6 1.066780 1 Li s 53 1.015336 4 H s + 80 0.805993 5 Li dyy 85 0.713258 5 Li dxz + 69 -0.650195 5 Li s 97 0.651108 6 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.160808D+00 + MO Center= -5.0D-01, 4.3D-02, -4.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.254940 7 Li s 65 2.114536 5 Li s + 9 1.038315 1 Li pz 7 -1.020666 1 Li px + 145 -0.932201 7 Li dyz 84 0.904315 5 Li dxy + 141 0.856645 7 Li dxx 139 0.839442 7 Li dyz + 78 -0.819998 5 Li dxy 28 0.807979 1 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.166649D+00 + MO Center= 6.7D-01, -1.1D+00, 6.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.884549 6 Li s 6 -3.079130 1 Li s + 53 -1.703225 4 H s 33 -1.679513 2 H s + 98 1.620712 6 Li s 102 -1.616155 6 Li s + 115 -1.589307 6 Li dyy 65 1.388736 5 Li s + 123 1.272436 7 Li s 52 -1.087670 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.171753D+00 + MO Center= -2.2D-01, -3.1D-01, -3.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.600453 1 Li s 10 2.936530 1 Li s + 94 1.124891 6 Li s 102 -1.096742 6 Li s + 27 -1.073986 1 Li dyy 127 -1.060942 7 Li s + 69 -1.043553 5 Li s 53 -0.958973 4 H s + 33 -0.891972 2 H s 65 -0.791283 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.180567D+00 + MO Center= 3.8D-01, -7.0D-01, 3.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.313185 5 Li s 123 -1.247541 7 Li s + 131 1.218813 7 Li s 73 -1.194969 5 Li s + 127 -1.136935 7 Li s 69 1.087735 5 Li s + 107 0.981730 6 Li dxy 110 -0.866173 6 Li dyz + 113 -0.758802 6 Li dxy 32 0.715671 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.184389D+00 + MO Center= 2.9D-02, -9.3D-01, 6.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.966425 6 Li s 123 1.674402 7 Li s + 117 -1.383802 6 Li dzz 98 1.313193 6 Li s + 115 -1.001950 6 Li dyy 110 0.996159 6 Li dyz + 14 -0.969366 1 Li s 52 0.971723 4 H s + 33 -0.960375 2 H s 112 -0.909486 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.185146D+00 + MO Center= 1.3D-01, -3.0D-01, -2.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.698120 2 H s 65 1.484838 5 Li s + 94 1.336345 6 Li s 52 -1.317886 4 H s + 53 -1.293344 4 H s 33 1.157900 2 H s + 112 -1.095003 6 Li dxx 95 0.835264 6 Li px + 81 0.791416 5 Li dyz 131 0.777242 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.188721D+00 + MO Center= 5.8D-01, -9.6D-01, 4.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.054034 1 Li s 94 -2.004794 6 Li s + 14 -1.773569 1 Li s 114 -1.453336 6 Li dxz + 108 1.399244 6 Li dxz 65 1.152966 5 Li s + 102 1.137410 6 Li s 53 -1.063053 4 H s + 123 0.979952 7 Li s 33 -0.884876 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.197154D+00 + MO Center= -7.3D-01, -9.9D-01, -8.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.452048 6 Li s 117 -1.314040 6 Li dzz + 112 -1.287593 6 Li dxx 115 -1.156434 6 Li dyy + 53 1.146059 4 H s 98 -1.089827 6 Li s + 33 1.075427 2 H s 123 -0.995869 7 Li s + 65 -0.973458 5 Li s 102 0.926534 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.217464D+00 + MO Center= 6.4D-02, -6.0D-01, -7.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.049638 6 Li s 65 -2.483831 5 Li s + 6 -2.009510 1 Li s 98 1.777119 6 Li s + 82 1.080388 5 Li dzz 86 1.075225 5 Li dyy + 102 -1.047795 6 Li s 26 -0.939097 1 Li dxz + 20 0.926075 1 Li dxz 27 0.902206 1 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.218936D+00 + MO Center= -1.5D-01, -7.9D-01, 6.8D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.820635 7 Li s 65 -1.459161 5 Li s + 144 -1.147312 7 Li dyy 94 -1.108440 6 Li s + 146 -1.051342 7 Li dzz 135 -1.037665 7 Li dxx + 110 -0.919482 6 Li dyz 107 0.907667 6 Li dxy + 141 -0.868404 7 Li dxx 6 0.841049 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.230911D+00 + MO Center= -9.5D-01, -1.3D+00, -9.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.683344 2 H s 53 -1.688103 4 H s + 73 -1.178317 5 Li s 131 1.156786 7 Li s + 22 -0.897006 1 Li dyz 19 0.870437 1 Li dxy + 28 0.834194 1 Li dyz 25 -0.827653 1 Li dxy + 65 0.753221 5 Li s 123 -0.733038 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.253619D+00 + MO Center= -7.5D-01, -1.1D+00, -7.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.125992 2 H s 52 1.099210 4 H s + 10 1.067317 1 Li s 19 -1.060419 1 Li dxy + 22 -1.007976 1 Li dyz 94 1.012390 6 Li s + 6 -0.820614 1 Li s 14 0.714467 1 Li s + 112 -0.705369 6 Li dxx 117 -0.703429 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.284983D+00 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.277644 6 Li s 10 -2.442495 1 Li s + 20 1.481226 1 Li dxz 69 1.267256 5 Li s + 127 1.270341 7 Li s 6 -1.260067 1 Li s + 26 -1.150001 1 Li dxz 115 -0.962994 6 Li dyy + 65 0.931373 5 Li s 123 0.935324 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.326633D+00 + MO Center= 2.1D-01, 2.5D+00, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.006174 8 H s 41 5.963730 3 H s + 47 2.742269 3 H px 49 2.717727 3 H pz + 154 2.720962 8 H px 156 2.697299 8 H pz + 14 1.971272 1 Li s 102 -1.705516 6 Li s + 42 1.355323 3 H s 6 -1.274009 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.329453D+00 + MO Center= -9.1D-01, -1.2D+00, -9.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.174845 1 Li dyz 25 1.155131 1 Li dxy + 22 1.065964 1 Li dyz 19 -1.047676 1 Li dxy + 9 -0.861957 1 Li pz 7 0.837870 1 Li px + 65 -0.788337 5 Li s 123 0.714199 7 Li s + 24 0.648671 1 Li dxx 29 -0.645061 1 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.409378D+00 + MO Center= 1.2D-01, -6.8D-01, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.504010 7 Li s 65 3.453269 5 Li s + 146 -1.434742 7 Li dzz 83 -1.411930 5 Li dxx + 141 -1.267771 7 Li dxx 88 -1.251630 5 Li dzz + 144 -1.185124 7 Li dyy 86 -1.171027 5 Li dyy + 98 -1.172232 6 Li s 102 -0.902215 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.470788D+00 + MO Center= 2.5D-01, -8.4D-01, 2.6D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.516761 7 Li s 65 6.391153 5 Li s + 146 2.331810 7 Li dzz 83 -2.287188 5 Li dxx + 144 2.248819 7 Li dyy 86 -2.206938 5 Li dyy + 141 2.190965 7 Li dxx 88 -2.146072 5 Li dzz + 138 1.362100 7 Li dyy 80 -1.332132 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.487916D+00 + MO Center= -3.4D-01, -4.7D-01, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.140916 5 Li s 123 11.837391 7 Li s + 6 11.204964 1 Li s 94 8.401523 6 Li s + 86 -4.080411 5 Li dyy 88 -4.092345 5 Li dzz + 83 -4.009421 5 Li dxx 141 -3.988355 7 Li dxx + 144 -3.977011 7 Li dyy 146 -3.913150 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.523427D+00 + MO Center= -3.6D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.949995 7 Li s 65 14.747068 5 Li s + 141 4.968708 7 Li dxx 144 4.939127 7 Li dyy + 88 -4.899451 5 Li dzz 86 -4.870130 5 Li dyy + 146 4.860724 7 Li dzz 83 -4.787583 5 Li dxx + 140 2.585662 7 Li dzz 119 2.572044 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.546568D+00 + MO Center= 6.4D-01, -1.1D+00, 6.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.991550 6 Li s 65 -8.564881 5 Li s + 123 -8.498522 7 Li s 112 -7.160890 6 Li dxx + 117 -7.156945 6 Li dzz 115 -6.634591 6 Li dyy + 109 -3.614064 6 Li dyy 90 -3.509229 6 Li s + 6 3.365471 1 Li s 106 -3.211182 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602122D+00 + MO Center= -7.3D-01, -1.2D+00, -7.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.698842 1 Li s 24 -7.391746 1 Li dxx + 29 -7.387673 1 Li dzz 94 -7.109516 6 Li s + 27 -6.971271 1 Li dyy 123 -6.341457 7 Li s + 65 -6.307689 5 Li s 2 -3.616427 1 Li s + 21 -3.570423 1 Li dyy 18 -3.418086 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.258878D+00 + MO Center= 3.6D-01, 2.8D+00, 3.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.647919 1 Li s 148 2.128985 8 H s + 131 -1.916341 7 Li s 73 -1.896205 5 Li s + 149 -1.384360 8 H s 147 -1.285552 8 H s + 42 -1.006671 3 H s 40 -0.939524 3 H s + 41 0.869114 3 H s 150 0.674573 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.335624D+00 + MO Center= 1.8D-01, 2.8D+00, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.104287 6 Li s 41 3.855205 3 H s + 148 -3.369368 8 H s 14 -3.183953 1 Li s + 42 -2.327791 3 H s 149 1.912901 8 H s + 43 1.849282 3 H s 150 -1.568237 8 H s + 40 -1.270240 3 H s 147 0.925964 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.393733D+00 + MO Center= 1.8D-01, -1.1D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.148867 4 H s 32 3.067385 2 H s + 51 -2.048187 4 H s 31 -2.000382 2 H s + 53 -1.819540 4 H s 33 -1.790921 2 H s + 98 1.433737 6 Li s 50 1.185055 4 H s + 30 1.157271 2 H s 6 0.909617 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.403663D+00 + MO Center= 1.7D-01, -1.2D+00, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.451194 2 H s 52 -3.380706 4 H s + 31 -2.072553 2 H s 51 2.023898 4 H s + 33 -1.256974 2 H s 53 1.212121 4 H s + 30 1.185623 2 H s 50 -1.157444 4 H s + 97 -0.752569 6 Li pz 95 0.745440 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.194918D+00 + MO Center= 2.6D-01, 2.8D+00, 2.7D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.623545 8 H s 41 0.611569 3 H s + 14 0.548915 1 Li s 44 0.529626 3 H px + 46 0.524879 3 H pz 151 -0.519210 8 H px + 153 -0.515188 8 H pz 42 -0.478392 3 H s + 73 -0.421821 5 Li s 131 -0.421808 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.528390D+00 + MO Center= 3.1D-01, 2.7D+00, 3.1D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.871690 5 Li s 123 -0.853470 7 Li s + 153 0.638720 8 H pz 151 -0.632415 8 H px + 46 0.559249 3 H pz 44 -0.553991 3 H px + 156 -0.328910 8 H pz 154 0.326296 8 H px + 49 -0.290383 3 H pz 127 0.290137 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.564848D+00 + MO Center= 3.2D-01, 2.6D+00, 3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.334724 7 Li s 65 1.303723 5 Li s + 152 0.922559 8 H py 45 0.747193 3 H py + 6 -0.673080 1 Li s 141 -0.561335 7 Li dxx + 88 -0.555407 5 Li dzz 146 -0.534482 7 Li dzz + 83 -0.519879 5 Li dxx 14 -0.503860 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.745587D+00 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.101038 2 H s 52 -1.097503 4 H s + 35 -0.740697 2 H py 55 0.739833 4 H py + 38 0.508113 2 H py 58 -0.506181 4 H py + 56 0.421786 4 H pz 34 -0.415620 2 H px + 68 0.329579 5 Li pz 124 -0.329417 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.771064D+00 + MO Center= 1.6D-01, -9.0D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.936377 6 Li s 32 0.864736 2 H s + 52 0.853637 4 H s 35 -0.720220 2 H py + 55 -0.718996 4 H py 10 -0.682041 1 Li s + 102 0.605658 6 Li s 38 0.503190 2 H py + 58 0.500927 4 H py 14 -0.495564 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.801649D+00 + MO Center= 2.3D-01, 2.7D+00, 2.4D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.676542 3 H pz 44 0.671651 3 H px + 153 0.604508 8 H pz 151 -0.600072 8 H px + 49 0.494548 3 H pz 47 -0.490798 3 H px + 156 -0.451684 8 H pz 154 0.448716 8 H px + 65 -0.271831 5 Li s 123 0.272626 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.819742D+00 + MO Center= 2.2D-01, 2.6D+00, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.951068 3 H py 152 -0.816333 8 H py + 48 -0.715832 3 H py 65 0.663167 5 Li s + 123 0.650490 7 Li s 155 0.625380 8 H py + 102 -0.581522 6 Li s 14 0.475123 1 Li s + 98 0.434322 6 Li s 94 -0.419876 6 Li s + + Vector 148 Occ=0.000000D+00 E= 3.820656D+00 + MO Center= 1.3D-01, -1.2D+00, 1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.877932 2 H pz 54 -0.853162 4 H px + 39 -0.648684 2 H pz 57 0.629499 4 H px + 32 0.604252 2 H s 52 -0.587321 4 H s + 9 -0.580276 1 Li pz 7 0.550457 1 Li px + 24 0.322393 1 Li dxx 29 -0.319438 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.839849D+00 + MO Center= 1.5D-01, -1.1D+00, 9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.479238 1 Li s 14 -1.406341 1 Li s + 123 0.919050 7 Li s 65 0.911130 5 Li s + 52 -0.856845 4 H s 32 -0.836712 2 H s + 54 -0.815196 4 H px 102 0.806170 6 Li s + 36 -0.783091 2 H pz 57 0.630403 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.987500D+00 + MO Center= 1.7D-01, -1.1D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.989640 5 Li s 123 -0.948468 7 Li s + 56 -0.814134 4 H pz 34 0.795750 2 H px + 59 0.755301 4 H pz 37 -0.738276 2 H px + 55 0.474621 4 H py 35 -0.466506 2 H py + 58 -0.434975 4 H py 38 0.429082 2 H py + + Vector 151 Occ=0.000000D+00 E= 4.003911D+00 + MO Center= 1.6D-01, -1.2D+00, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.849743 6 Li s 34 0.796844 2 H px + 56 0.782062 4 H pz 37 -0.737489 2 H px + 59 -0.722142 4 H pz 65 -0.604880 5 Li s + 123 -0.600150 7 Li s 115 -0.473055 6 Li dyy + 6 0.463124 1 Li s 102 -0.426995 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.311361D+00 + MO Center= -1.5D-01, -4.5D-01, -7.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.725268 7 Li s 65 2.640031 5 Li s + 94 2.499274 6 Li s 6 -1.869687 1 Li s + 118 -0.906448 7 Li s 60 -0.875661 5 Li s + 89 -0.837852 6 Li s 119 0.700599 7 Li s + 141 -0.699018 7 Li dxx 144 -0.679850 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.334753D+00 + MO Center= -3.9D-01, 2.4D-01, -4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.394624 5 Li s 123 -3.369389 7 Li s + 60 -1.141443 5 Li s 118 1.138155 7 Li s + 88 -0.894449 5 Li dzz 61 0.884684 5 Li s + 141 0.885943 7 Li dxx 83 -0.880243 5 Li dxx + 86 -0.883185 5 Li dyy 119 -0.884203 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.367697D+00 + MO Center= -5.7D-01, -9.1D-01, -6.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.325578 1 Li s 65 1.700518 5 Li s + 123 1.626919 7 Li s 1 -1.194245 1 Li s + 14 1.167363 1 Li s 94 -1.154338 6 Li s + 2 0.963479 1 Li s 27 -0.844114 1 Li dyy + 24 -0.812589 1 Li dxx 29 -0.812322 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.409225D+00 + MO Center= 2.8D-01, -1.4D+00, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.130908 6 Li s 6 2.766309 1 Li s + 89 -1.262925 6 Li s 90 1.066026 6 Li s + 1 -0.898711 1 Li s 106 -0.803983 6 Li dxx + 111 -0.804617 6 Li dzz 112 -0.801745 6 Li dxx + 117 -0.801421 6 Li dzz 115 -0.795518 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.824320D+00 + MO Center= 2.7D-01, 2.8D+00, 2.8D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.554639 8 H s 41 1.535024 3 H s + 102 -1.311259 6 Li s 14 1.289931 1 Li s + 47 0.946133 3 H px 154 0.942709 8 H px + 49 0.937715 3 H pz 156 0.934581 8 H pz + 44 -0.820615 3 H px 151 -0.821196 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782264D+00 - MO Center= 1.5D+00, 2.8D-01, -2.3D+00, r^2= 2.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.781986D+00 + MO Center= 1.5D+00, 2.9D-01, -2.3D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.585740 5 Li s 61 0.436407 5 Li s + 60 0.585924 5 Li s 61 0.436546 5 Li s + 65 0.077876 5 Li s 118 0.034487 7 Li s + 83 -0.033489 5 Li dxx 86 -0.033327 5 Li dyy + 88 -0.033044 5 Li dzz 131 0.032704 7 Li s + 119 0.025277 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782239D+00 - MO Center= -2.3D+00, 2.6D-01, 1.5D+00, r^2= 2.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.781961D+00 + MO Center= -2.3D+00, 2.7D-01, 1.5D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.585726 7 Li s 119 0.436469 7 Li s + 118 0.585910 7 Li s 119 0.436602 7 Li s + 123 0.077264 7 Li s 73 0.035203 5 Li s + 60 -0.034375 5 Li s 144 -0.033170 7 Li dyy + 146 -0.033291 7 Li dzz 141 -0.032814 7 Li dxx + 61 -0.026033 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.761266D+00 - MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 2.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.760939D+00 + MO Center= 1.0D+00, -1.6D+00, 1.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.583961 6 Li s 90 0.432908 6 Li s + 89 0.584242 6 Li s 90 0.433154 6 Li s + 94 0.084160 6 Li s 1 0.057860 1 Li s + 2 0.043956 1 Li s 112 -0.039845 6 Li dxx + 117 -0.039865 6 Li dzz 115 -0.035506 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-1.760439D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.760079D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.584160 1 Li s 2 0.431102 1 Li s + 1 0.584457 1 Li s 2 0.431330 1 Li s + 6 0.097618 1 Li s 89 -0.058213 6 Li s + 24 -0.046024 1 Li dxx 29 -0.046031 1 Li dzz + 10 0.045194 1 Li s 27 -0.043199 1 Li dyy + 90 -0.042661 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.790269D-01 - MO Center= 2.7D-01, 2.8D+00, 2.8D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.786644D-01 + MO Center= 2.7D-01, 2.7D+00, 2.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.248175 3 H s 148 0.242845 8 H s - 42 0.196727 3 H s 149 0.195354 8 H s - 40 0.181322 3 H s 147 0.180656 8 H s + 41 0.248353 3 H s 148 0.242973 8 H s + 42 0.197410 3 H s 149 0.195553 8 H s + 40 0.180950 3 H s 147 0.180273 8 H s + 14 -0.126260 1 Li s 131 0.087507 7 Li s + 73 0.086691 5 Li s 10 -0.044454 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.878387D-01 - MO Center= 1.2D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00 + Vector 6 Occ=1.000000D+00 E=-2.882675D-01 + MO Center= 1.1D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.287609 2 H s 52 0.284243 4 H s - 6 0.191373 1 Li s 94 0.189726 6 Li s - 31 0.169252 2 H s 51 0.167001 4 H s + 32 0.290899 2 H s 52 0.287487 4 H s + 6 0.191992 1 Li s 94 0.186168 6 Li s + 31 0.169459 2 H s 51 0.167178 4 H s + 98 0.137303 6 Li s 33 -0.128440 2 H s + 53 -0.127828 4 H s 123 0.120431 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.575432D-01 + Vector 7 Occ=1.000000D+00 E=-2.568976D-01 MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.318856 4 H s 32 0.315009 2 H s - 51 -0.190462 4 H s 31 0.188704 2 H s + 52 -0.323437 4 H s 32 0.319450 2 H s + 51 -0.190453 4 H s 31 0.188688 2 H s + 65 -0.148024 5 Li s 123 0.147233 7 Li s + 50 -0.126515 4 H s 30 0.125267 2 H s + 61 0.058712 5 Li s 119 -0.058785 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.577029D-01 - MO Center= -8.8D-01, 8.3D-01, -4.5D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.574877D-01 + MO Center= -8.9D-01, 8.2D-01, -4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.421291 7 Li s 123 0.413347 7 Li s - 65 0.380455 5 Li s 69 0.379159 5 Li s - 14 0.306511 1 Li s 102 -0.282266 6 Li s - 98 -0.199518 6 Li s 10 0.172447 1 Li s - 124 -0.167285 7 Li px 68 -0.154077 5 Li pz + 127 0.422611 7 Li s 123 0.413613 7 Li s + 65 0.379131 5 Li s 69 0.378406 5 Li s + 14 0.313991 1 Li s 102 -0.291717 6 Li s + 98 -0.199025 6 Li s 10 0.177398 1 Li s + 124 -0.167868 7 Li px 68 -0.154049 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.553384D-01 - MO Center= -3.0D-01, 9.9D-01, -7.0D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.551038D-01 + MO Center= -2.9D-01, 9.9D-01, -7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.485526 5 Li s 127 -0.454449 7 Li s - 65 0.407065 5 Li s 123 -0.373256 7 Li s - 73 0.316171 5 Li s 131 -0.316091 7 Li s - 68 -0.175386 5 Li pz 53 -0.168855 4 H s - 124 0.160798 7 Li px 33 0.157393 2 H s + 69 0.488104 5 Li s 127 -0.455554 7 Li s + 65 0.407729 5 Li s 123 -0.372464 7 Li s + 73 0.315162 5 Li s 131 -0.314964 7 Li s + 68 -0.175769 5 Li pz 53 -0.174684 4 H s + 33 0.162525 2 H s 124 0.160500 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.428172D-01 - MO Center= 1.4D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.430631D-01 + MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.746391 6 Li s 102 0.467810 6 Li s - 6 -0.255579 1 Li s 94 0.251636 6 Li s - 14 -0.240358 1 Li s 33 -0.222216 2 H s - 53 -0.220413 4 H s 43 -0.175211 3 H s - 150 0.152852 8 H s + 98 0.768099 6 Li s 102 0.459601 6 Li s + 94 0.257471 6 Li s 6 -0.242934 1 Li s + 33 -0.236392 2 H s 53 -0.234461 4 H s + 14 -0.218213 1 Li s 43 -0.170670 3 H s + 150 0.148183 8 H s 95 0.118145 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.336517D-01 - MO Center= -5.8D-01, -2.5D+00, -5.8D-01, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.340945D-01 + MO Center= -6.5D-01, -2.5D+00, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.758263 1 Li s 98 0.461472 6 Li s - 10 0.424581 1 Li s 33 -0.358731 2 H s - 53 -0.355713 4 H s 6 0.273957 1 Li s - 73 -0.260604 5 Li s 131 -0.257103 7 Li s - 12 -0.196376 1 Li py + 14 0.778623 1 Li s 10 0.431099 1 Li s + 98 0.431567 6 Li s 33 -0.347893 2 H s + 53 -0.344993 4 H s 6 0.284056 1 Li s + 73 -0.260640 5 Li s 131 -0.256859 7 Li s + 12 -0.195442 1 Li py 102 -0.164791 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.087719D-01 - MO Center= -1.3D-01, -7.8D-01, -1.1D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.084948D-01 + MO Center= -1.4D-01, -7.8D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.004267 1 Li s 102 -0.584458 6 Li s - 100 -0.385529 6 Li py 98 -0.301349 6 Li s - 130 0.252929 7 Li pz 70 0.247409 5 Li px - 99 -0.198460 6 Li px 101 -0.195714 6 Li pz - 73 -0.172735 5 Li s 129 -0.169310 7 Li py + 14 0.980672 1 Li s 102 -0.543546 6 Li s + 100 -0.384841 6 Li py 98 -0.293242 6 Li s + 130 0.256082 7 Li pz 70 0.250076 5 Li px + 99 -0.207928 6 Li px 101 -0.204594 6 Li pz + 73 -0.182594 5 Li s 131 -0.177149 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.066150D-01 - MO Center= -1.2D-01, -6.0D-02, -6.5D-02, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.063519D-01 + MO Center= -1.2D-01, -6.1D-02, -5.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.942494 5 Li s 131 -0.929496 7 Li s - 33 0.553856 2 H s 53 -0.538700 4 H s - 128 -0.428105 7 Li px 72 0.414334 5 Li pz - 127 -0.402882 7 Li s 69 0.396156 5 Li s - 17 0.255438 1 Li pz 15 -0.250578 1 Li px + 73 0.951871 5 Li s 131 -0.936947 7 Li s + 33 0.574017 2 H s 53 -0.554672 4 H s + 128 -0.431646 7 Li px 72 0.416319 5 Li pz + 127 -0.412123 7 Li s 69 0.404493 5 Li s + 17 0.255212 1 Li pz 15 -0.248926 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.034586D-01 - MO Center= 5.2D-01, 4.3D-02, 4.6D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.036500D-01 + MO Center= 5.3D-01, 4.4D-02, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.717306 6 Li s 43 -1.099085 3 H s - 14 -1.060230 1 Li s 150 1.029616 8 H s - 10 0.578595 1 Li s 100 0.552268 6 Li py - 53 -0.438733 4 H s 33 -0.415438 2 H s - 104 0.320685 6 Li py 98 -0.281666 6 Li s + 102 1.704724 6 Li s 43 -1.097585 3 H s + 14 -1.037634 1 Li s 150 1.026927 8 H s + 10 0.596026 1 Li s 100 0.558678 6 Li py + 53 -0.450944 4 H s 33 -0.421727 2 H s + 104 0.313336 6 Li py 103 -0.275539 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.703854D-02 - MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.709073D-02 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.588480 2 H s 53 -0.587446 4 H s - 131 -0.470068 7 Li s 129 0.464760 7 Li py - 71 -0.455207 5 Li py 73 0.455532 5 Li s - 101 -0.421522 6 Li pz 99 0.413232 6 Li px - 70 0.272053 5 Li px 130 -0.272083 7 Li pz + 33 0.595993 2 H s 53 -0.595471 4 H s + 131 -0.485172 7 Li s 73 0.470446 5 Li s + 129 0.462835 7 Li py 71 -0.452826 5 Li py + 101 -0.428683 6 Li pz 99 0.419962 6 Li px + 70 0.267424 5 Li px 130 -0.267260 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.064627D-02 - MO Center= -1.1D-01, 4.3D-01, -1.4D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.060124D-02 + MO Center= -1.1D-01, 4.7D-01, -1.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.552112 1 Li s 102 -1.050824 6 Li s - 10 -0.515372 1 Li s 71 -0.502545 5 Li py - 129 -0.502712 7 Li py 150 -0.498422 8 H s - 73 -0.386230 5 Li s 131 -0.383823 7 Li s - 127 0.291267 7 Li s 100 0.285545 6 Li py + 14 1.553438 1 Li s 102 -1.042157 6 Li s + 10 -0.536644 1 Li s 71 -0.507122 5 Li py + 129 -0.507189 7 Li py 150 -0.497491 8 H s + 73 -0.390211 5 Li s 131 -0.387803 7 Li s + 127 0.302128 7 Li s 69 0.288533 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.429352D-02 - MO Center= 2.3D-01, 2.1D+00, 2.5D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.403974D-02 + MO Center= 2.4D-01, 2.0D+00, 2.6D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.084552 1 Li s 131 -4.211009 7 Li s - 73 -4.148864 5 Li s 102 -1.773973 6 Li s - 10 1.117350 1 Li s 16 0.931837 1 Li py - 134 0.792186 7 Li pz 74 0.772151 5 Li px - 15 0.715126 1 Li px 17 0.716365 1 Li pz + 14 8.981069 1 Li s 131 -4.131270 7 Li s + 73 -4.066961 5 Li s 102 -1.857440 6 Li s + 10 1.149700 1 Li s 16 0.905586 1 Li py + 134 0.775076 7 Li pz 74 0.755007 5 Li px + 15 0.705174 1 Li px 17 0.707135 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.265084D-02 - MO Center= 3.7D-01, -9.4D-01, 3.3D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.255247D-02 + MO Center= 3.6D-01, -9.2D-01, 3.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.942895 4 H s 33 0.934123 2 H s - 101 -0.812975 6 Li pz 99 0.808013 6 Li px - 73 0.739830 5 Li s 131 -0.718703 7 Li s - 130 0.489690 7 Li pz 70 -0.471657 5 Li px - 13 -0.390666 1 Li pz 11 0.380960 1 Li px + 53 -0.954674 4 H s 33 0.944007 2 H s + 101 -0.824328 6 Li pz 99 0.819156 6 Li px + 73 0.756971 5 Li s 131 -0.741500 7 Li s + 130 0.494084 7 Li pz 70 -0.475669 5 Li px + 13 -0.391789 1 Li pz 11 0.382591 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.085468D-02 - MO Center= 4.5D-01, -1.3D-01, 4.5D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.071768D-02 + MO Center= 4.4D-01, -6.9D-02, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.332398 6 Li s 150 2.046429 8 H s - 14 -1.976782 1 Li s 43 -1.635395 3 H s - 98 1.095146 6 Li s 131 -1.008169 7 Li s - 73 -0.986070 5 Li s 127 -0.920335 7 Li s - 69 -0.911746 5 Li s 104 0.832108 6 Li py + 102 3.249670 6 Li s 14 -2.180201 1 Li s + 150 2.095263 8 H s 43 -1.652630 3 H s + 98 1.038859 6 Li s 127 -0.935323 7 Li s + 69 -0.926751 5 Li s 131 -0.854729 7 Li s + 73 -0.833294 5 Li s 128 -0.819263 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.497720D-02 - MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 3.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.477583D-02 + MO Center= 4.3D-01, -1.2D+00, 4.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.670179 6 Li s 73 -3.384159 5 Li s - 131 -3.386127 7 Li s 14 -2.270080 1 Li s - 43 -1.737340 3 H s 98 1.520047 6 Li s - 53 -1.311265 4 H s 103 -1.315628 6 Li px - 33 -1.304245 2 H s 105 -1.296983 6 Li pz + 102 9.895869 6 Li s 73 -3.646730 5 Li s + 131 -3.644614 7 Li s 14 -1.994024 1 Li s + 43 -1.756388 3 H s 98 1.589953 6 Li s + 53 -1.381180 4 H s 33 -1.374102 2 H s + 103 -1.352656 6 Li px 105 -1.333032 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.204733D-02 - MO Center= -7.8D-01, -2.3D+00, -7.6D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.167358D-02 + MO Center= -7.6D-01, -2.3D+00, -7.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.301724 6 Li s 14 -2.032763 1 Li s - 10 1.390379 1 Li s 98 -1.144501 6 Li s - 73 -1.034597 5 Li s 131 -0.985270 7 Li s - 43 -0.832172 3 H s 150 0.812451 8 H s - 15 -0.802445 1 Li px 100 -0.795301 6 Li py + 102 3.543865 6 Li s 14 -2.793256 1 Li s + 10 1.343537 1 Li s 98 -1.202789 6 Li s + 15 -0.903957 1 Li px 17 -0.861030 1 Li pz + 43 -0.864262 3 H s 150 0.859289 8 H s + 100 -0.848203 6 Li py 33 0.818290 2 H s - Vector 22 Occ=0.000000D+00 E=-6.132203D-02 - MO Center= 5.1D-01, -9.0D-03, 5.3D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.118151D-02 + MO Center= 4.8D-01, -4.8D-02, 5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.615831 7 Li s 73 2.587615 5 Li s - 103 -1.304680 6 Li px 105 1.285646 6 Li pz - 132 -1.072507 7 Li px 76 1.065908 5 Li pz - 101 1.026521 6 Li pz 99 -1.020959 6 Li px - 17 -0.901282 1 Li pz 15 0.846433 1 Li px + 131 -2.823985 7 Li s 73 2.792076 5 Li s + 103 -1.282419 6 Li px 105 1.254355 6 Li pz + 132 -1.089646 7 Li px 76 1.084089 5 Li pz + 101 1.032592 6 Li pz 99 -1.023482 6 Li px + 13 -0.850115 1 Li pz 11 0.824991 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.577543D-02 - MO Center= 2.0D+00, -3.7D-01, 2.0D+00, r^2= 3.4D+01 + Vector 23 Occ=0.000000D+00 E=-5.557735D-02 + MO Center= 2.0D+00, -3.6D-01, 2.0D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.690693 1 Li s 102 -6.828056 6 Li s - 73 -3.623157 5 Li s 131 -3.609904 7 Li s - 10 3.164407 1 Li s 150 -1.973492 8 H s - 15 1.916479 1 Li px 17 1.866981 1 Li pz - 103 1.804801 6 Li px 105 1.798563 6 Li pz + 14 13.730180 1 Li s 102 -6.009184 6 Li s + 73 -3.576322 5 Li s 131 -3.554635 7 Li s + 10 3.213338 1 Li s 150 -1.975443 8 H s + 15 1.794707 1 Li px 17 1.746085 1 Li pz + 43 1.693271 3 H s 103 1.653579 6 Li px - Vector 24 Occ=0.000000D+00 E=-5.250578D-02 - MO Center= -1.1D+00, 1.6D+00, -8.9D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.192027D-02 + MO Center= -1.1D+00, 1.6D+00, -8.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.812001 7 Li px 17 0.759855 1 Li pz - 76 -0.754530 5 Li pz 15 -0.722934 1 Li px - 128 0.669397 7 Li px 72 -0.651121 5 Li pz - 103 0.597944 6 Li px 13 0.577338 1 Li pz - 11 -0.559186 1 Li px 105 -0.552762 6 Li pz + 17 -0.835513 1 Li pz 15 0.802322 1 Li px + 128 -0.670596 7 Li px 132 -0.671030 7 Li px + 73 -0.665759 5 Li s 72 0.650082 5 Li pz + 76 0.611847 5 Li pz 13 -0.586957 1 Li pz + 11 0.570499 1 Li px 127 -0.515503 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.186566D-02 - MO Center= -1.0D+00, 9.0D-01, -1.2D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.127744D-02 + MO Center= -1.0D+00, 8.7D-01, -1.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.890760 6 Li s 131 -3.324366 7 Li s - 73 -3.287939 5 Li s 14 2.342721 1 Li s - 98 1.717760 6 Li s 43 -1.193093 3 H s - 134 1.088178 7 Li pz 74 1.077984 5 Li px - 16 0.981448 1 Li py 76 -0.953611 5 Li pz + 102 4.031406 6 Li s 131 -3.183589 7 Li s + 73 -3.129763 5 Li s 14 2.927487 1 Li s + 98 1.632459 6 Li s 43 -1.139060 3 H s + 134 1.055785 7 Li pz 74 1.044352 5 Li px + 16 0.973878 1 Li py 76 -0.911779 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.764261D-02 - MO Center= 6.4D-01, -2.7D+00, 6.3D-01, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-4.696569D-02 + MO Center= 7.6D-01, -2.7D+00, 7.5D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.709188 1 Li s 73 -3.305397 5 Li s - 131 -3.253823 7 Li s 102 2.069642 6 Li s - 98 1.571335 6 Li s 16 1.499704 1 Li py - 33 -1.446015 2 H s 53 -1.440346 4 H s - 104 1.227360 6 Li py 103 -1.117680 6 Li px + 14 4.321753 1 Li s 73 -3.261633 5 Li s + 131 -3.208612 7 Li s 102 2.362330 6 Li s + 98 1.847826 6 Li s 33 -1.596311 2 H s + 53 -1.590975 4 H s 16 1.473789 1 Li py + 104 1.205766 6 Li py 103 -1.133733 6 Li px - Vector 27 Occ=0.000000D+00 E=-4.631403D-02 + Vector 27 Occ=0.000000D+00 E=-4.571800D-02 MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.081276 5 Li s 131 -5.103450 7 Li s - 17 2.123485 1 Li pz 15 -2.095221 1 Li px - 132 -0.996272 7 Li px 76 0.985538 5 Li pz - 69 0.797160 5 Li s 127 -0.798711 7 Li s - 33 0.520185 2 H s 53 -0.516267 4 H s + 131 -5.139068 7 Li s 73 5.095098 5 Li s + 17 2.106967 1 Li pz 15 -2.082397 1 Li px + 132 -1.005896 7 Li px 76 0.990691 5 Li pz + 69 0.866892 5 Li s 127 -0.868520 7 Li s + 33 0.551751 2 H s 53 -0.552372 4 H s - Vector 28 Occ=0.000000D+00 E=-4.297233D-02 - MO Center= -1.3D+00, -4.2D-01, -1.3D+00, r^2= 5.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.222578D-02 + MO Center= -1.3D+00, -4.1D-01, -1.3D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.854846 6 Li s 73 -6.686544 5 Li s - 131 -6.550261 7 Li s 10 -2.307738 1 Li s - 16 2.193140 1 Li py 104 2.070681 6 Li py - 103 -1.726238 6 Li px 98 1.688033 6 Li s - 105 -1.689392 6 Li pz 76 -1.176123 5 Li pz + 102 13.552357 6 Li s 73 -6.814151 5 Li s + 131 -6.669314 7 Li s 10 -2.342371 1 Li s + 16 2.176393 1 Li py 104 2.011263 6 Li py + 98 1.863279 6 Li s 103 -1.635988 6 Li px + 105 -1.599468 6 Li pz 76 -1.220362 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.016721D-02 - MO Center= 5.2D-01, -1.6D+00, 5.6D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.945567D-02 + MO Center= 5.0D-01, -1.5D+00, 5.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.248017 5 Li s 131 -2.891154 7 Li s - 76 1.208827 5 Li pz 132 -1.110816 7 Li px - 74 -1.009163 5 Li px 134 0.980461 7 Li pz - 105 0.925151 6 Li pz 103 -0.907747 6 Li px - 133 -0.881653 7 Li py 75 0.800434 5 Li py + 73 1.916235 5 Li s 131 -1.735089 7 Li s + 133 -1.064269 7 Li py 76 1.023536 5 Li pz + 75 1.010586 5 Li py 132 -0.971645 7 Li px + 74 -0.796332 5 Li px 103 -0.783113 6 Li px + 105 0.777723 6 Li pz 134 0.772279 7 Li pz - Vector 30 Occ=0.000000D+00 E=-3.989230D-02 - MO Center= -1.7D+00, -1.4D+00, -1.8D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.893320D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.261221 6 Li s 73 -6.753528 5 Li s - 131 -6.657385 7 Li s 14 6.400920 1 Li s - 16 2.430336 1 Li py 98 1.769801 6 Li s - 132 -1.725770 7 Li px 76 -1.703933 5 Li pz - 15 1.381900 1 Li px 17 1.281710 1 Li pz + 102 6.882613 6 Li s 73 -6.648313 5 Li s + 14 6.414930 1 Li s 131 -6.420384 7 Li s + 16 2.364383 1 Li py 98 1.836719 6 Li s + 76 -1.654140 5 Li pz 132 -1.639668 7 Li px + 15 1.362229 1 Li px 17 1.260921 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.578009D-02 - MO Center= -6.4D-01, -1.2D+00, 3.1D-01, r^2= 5.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.528624D-02 + MO Center= -2.4D-01, -1.2D+00, -1.2D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 25.783604 7 Li s 73 -17.964136 5 Li s - 17 -6.194810 1 Li pz 15 5.496595 1 Li px - 14 -4.992794 1 Li s 133 -4.430759 7 Li py - 134 -3.884880 7 Li pz 127 3.787120 7 Li s - 69 -3.531284 5 Li s 75 3.077068 5 Li py + 131 -22.352946 7 Li s 73 21.030041 5 Li s + 17 5.700383 1 Li pz 15 -5.553136 1 Li px + 127 -3.887190 7 Li s 69 3.800957 5 Li s + 133 3.738209 7 Li py 75 -3.536550 5 Li py + 134 3.432022 7 Li pz 74 -3.197279 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.566716D-02 - MO Center= 9.0D-01, -3.7D-01, -1.4D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.469982D-02 + MO Center= 4.8D-01, -3.1D-01, 2.7D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.814690 1 Li s 73 -22.802361 5 Li s - 131 -13.612913 7 Li s 102 12.231124 6 Li s - 75 4.051499 5 Li py 74 3.395143 5 Li px - 76 -3.373587 5 Li pz 15 2.768045 1 Li px - 104 2.617945 6 Li py 16 2.420130 1 Li py + 14 26.208744 1 Li s 73 -18.992498 5 Li s + 131 -17.617744 7 Li s 102 11.038140 6 Li s + 75 3.426547 5 Li py 133 3.148172 7 Li py + 74 2.894498 5 Li px 76 -2.906118 5 Li pz + 134 2.751440 7 Li pz 132 -2.725492 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.712047D-02 - MO Center= -4.5D-01, -8.5D-01, -4.8D-01, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-2.617105D-02 + MO Center= -4.3D-01, -8.6D-01, -4.6D-01, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.891980 1 Li s 102 -21.928783 6 Li s - 16 5.038683 1 Li py 104 -4.129690 6 Li py - 131 -3.948458 7 Li s 73 -3.633054 5 Li s - 74 3.036194 5 Li px 134 3.011069 7 Li pz - 105 2.622236 6 Li pz 103 2.570980 6 Li px + 14 30.000642 1 Li s 102 -22.794186 6 Li s + 16 5.000628 1 Li py 104 -4.185119 6 Li py + 131 -3.564725 7 Li s 73 -3.267120 5 Li s + 74 2.963168 5 Li px 134 2.960461 7 Li pz + 103 2.745893 6 Li px 105 2.756581 6 Li pz - Vector 34 Occ=0.000000D+00 E=-2.616436D-02 - MO Center= 5.9D-01, -8.1D-01, 5.6D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.516513D-02 + MO Center= 6.0D-01, -8.7D-01, 5.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.402423 6 Li px 105 -4.322263 6 Li pz - 134 2.882696 7 Li pz 74 -2.865040 5 Li px - 17 1.728632 1 Li pz 15 -1.615910 1 Li px - 131 1.428656 7 Li s 73 -1.314454 5 Li s - 132 1.271868 7 Li px 76 -1.155495 5 Li pz + 103 4.408374 6 Li px 105 -4.256247 6 Li pz + 74 -2.715296 5 Li px 134 2.715975 7 Li pz + 131 2.214083 7 Li s 73 -2.086268 5 Li s + 17 1.384389 1 Li pz 133 -1.329129 7 Li py + 75 1.310001 5 Li py 132 1.249538 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.562793D-02 - MO Center= 1.3D+00, -1.8D+00, 1.3D+00, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.450338D-02 + MO Center= 1.3D+00, -1.8D+00, 1.2D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.016642 1 Li s 102 -43.308634 6 Li s - 103 8.126424 6 Li px 105 8.063206 6 Li pz - 15 7.893419 1 Li px 17 7.860862 1 Li pz - 10 -2.854289 1 Li s 131 -2.438944 7 Li s - 73 -2.216732 5 Li s 127 1.714621 7 Li s + 14 47.797686 1 Li s 102 -43.450526 6 Li s + 103 8.139039 6 Li px 105 8.111986 6 Li pz + 15 7.882781 1 Li px 17 7.860560 1 Li pz + 10 -2.570621 1 Li s 131 -2.274680 7 Li s + 73 -2.021064 5 Li s 127 1.692478 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.259806D-02 - MO Center= -1.2D+00, 3.2D-01, -1.2D+00, r^2= 8.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.148550D-02 + MO Center= -1.2D+00, -1.1D-01, -1.2D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.987118 5 Li s 131 -8.908002 7 Li s - 76 4.478680 5 Li pz 132 -4.491604 7 Li px - 105 2.671197 6 Li pz 103 -2.573198 6 Li px - 15 2.271806 1 Li px 17 -2.250348 1 Li pz - 33 -1.769367 2 H s 53 1.737370 4 H s + 131 -4.537108 7 Li s 73 4.509260 5 Li s + 132 -4.041372 7 Li px 76 4.008024 5 Li pz + 15 3.734997 1 Li px 17 -3.664040 1 Li pz + 105 2.587812 6 Li pz 103 -2.436801 6 Li px + 13 1.843912 1 Li pz 11 -1.815380 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.051744D-02 - MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 7.9D+01 + Vector 37 Occ=0.000000D+00 E=-1.927868D-02 + MO Center= -6.6D-01, 2.2D+00, -1.3D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.671632 5 Li s 131 -21.555637 7 Li s - 15 -7.670135 1 Li px 17 7.371924 1 Li pz - 75 -4.468345 5 Li py 133 4.361760 7 Li py - 74 -4.329824 5 Li px 134 4.209223 7 Li pz - 127 3.902645 7 Li s 69 -3.687147 5 Li s + 73 24.463653 5 Li s 131 -22.308050 7 Li s + 15 -7.367581 1 Li px 17 6.669151 1 Li pz + 75 -4.579050 5 Li py 74 -4.548398 5 Li px + 133 4.404629 7 Li py 134 4.287654 7 Li pz + 127 3.790604 7 Li s 69 -3.355402 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.964803D-02 - MO Center= -1.3D+00, 3.3D-01, -1.5D+00, r^2= 6.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.880507D-02 + MO Center= -1.0D+00, 3.6D-01, -1.6D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.282313 1 Li s 131 -13.238745 7 Li s - 102 -13.166468 6 Li s 73 -11.689806 5 Li s - 17 5.885427 1 Li pz 15 5.408726 1 Li px - 10 4.603317 1 Li s 69 -3.881818 5 Li s - 127 -3.669418 7 Li s 16 3.068138 1 Li py + 14 40.237799 1 Li s 131 -14.925426 7 Li s + 102 -13.497810 6 Li s 73 -11.683409 5 Li s + 17 6.253447 1 Li pz 15 5.301825 1 Li px + 10 4.706944 1 Li s 69 -3.791953 5 Li s + 16 3.537238 1 Li py 127 -3.344576 7 Li s - Vector 39 Occ=0.000000D+00 E=-1.872349D-02 - MO Center= 5.1D-01, -1.3D+00, 5.8D-01, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.769821D-02 + MO Center= 4.5D-01, -1.6D+00, 5.4D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.436822 1 Li s 131 -14.660764 7 Li s - 73 -14.126750 5 Li s 102 9.247640 6 Li s - 98 -7.081044 6 Li s 16 5.492289 1 Li py - 134 3.436200 7 Li pz 74 3.292292 5 Li px - 53 2.957829 4 H s 33 2.876310 2 H s + 14 17.323197 1 Li s 131 -13.732959 7 Li s + 73 -13.066931 5 Li s 102 9.331770 6 Li s + 98 -6.992097 6 Li s 16 5.393716 1 Li py + 134 3.337507 7 Li pz 74 3.176291 5 Li px + 53 2.730203 4 H s 33 2.629697 2 H s - Vector 40 Occ=0.000000D+00 E=-1.370497D-02 - MO Center= -1.6D-01, -6.5D-01, -1.4D-01, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.290914D-02 + MO Center= -2.2D-01, -4.8D-01, -2.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -35.021815 6 Li s 14 33.455212 1 Li s - 10 9.344168 1 Li s 98 -5.403695 6 Li s - 103 5.398039 6 Li px 105 5.331206 6 Li pz - 15 3.742643 1 Li px 17 3.739340 1 Li pz - 11 3.120354 1 Li px 13 3.102943 1 Li pz + 102 36.328196 6 Li s 14 -32.199659 1 Li s + 10 -9.487017 1 Li s 103 -5.624222 6 Li px + 105 -5.553730 6 Li pz 98 5.391507 6 Li s + 15 -3.677020 1 Li px 17 -3.667512 1 Li pz + 11 -3.187008 1 Li px 13 -3.170849 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.081785D-03 - MO Center= -3.9D-01, -7.4D-01, -3.5D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-6.259009D-03 + MO Center= -4.3D-01, -8.3D-01, -3.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.343801 1 Li s 102 -24.820350 6 Li s - 98 -6.167065 6 Li s 15 4.001515 1 Li px - 17 3.968609 1 Li pz 103 3.677451 6 Li px - 105 3.608597 6 Li pz 43 -2.705870 3 H s - 33 2.206117 2 H s 53 2.213033 4 H s + 14 22.913821 1 Li s 102 -21.374159 6 Li s + 98 -5.998551 6 Li s 15 3.720046 1 Li px + 17 3.689439 1 Li pz 103 3.121896 6 Li px + 105 3.062201 6 Li pz 33 2.606987 2 H s + 53 2.612244 4 H s 43 -2.597685 3 H s - Vector 42 Occ=0.000000D+00 E=-2.076275D-03 - MO Center= -3.3D-01, 1.4D+00, -3.1D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-1.667008D-03 + MO Center= -3.1D-01, 1.5D+00, -2.9D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.448154 1 Li s 131 -11.789847 7 Li s - 73 -11.687724 5 Li s 102 6.963305 6 Li s - 10 4.612346 1 Li s 16 2.670971 1 Li py - 69 -2.679094 5 Li s 127 -2.656599 7 Li s - 43 2.347144 3 H s 98 2.295069 6 Li s + 14 16.379857 1 Li s 131 -11.785735 7 Li s + 73 -11.675534 5 Li s 102 6.985347 6 Li s + 10 4.510596 1 Li s 16 2.691937 1 Li py + 69 -2.581709 5 Li s 127 -2.559565 7 Li s + 98 2.368943 6 Li s 43 2.332293 3 H s - Vector 43 Occ=0.000000D+00 E= 3.155012D-03 - MO Center= -5.6D-01, -1.3D+00, -5.6D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.699516D-03 + MO Center= -5.5D-01, -1.3D+00, -5.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.398604 5 Li s 131 -9.114720 7 Li s - 15 -3.656160 1 Li px 17 3.645538 1 Li pz - 74 -1.170185 5 Li px 134 1.130792 7 Li pz - 75 -1.122317 5 Li py 133 1.062848 7 Li py - 76 1.044291 5 Li pz 99 -1.018079 6 Li px + 73 9.357827 5 Li s 131 -9.065762 7 Li s + 15 -3.652371 1 Li px 17 3.640071 1 Li pz + 74 -1.160973 5 Li px 75 -1.127387 5 Li py + 134 1.119763 7 Li pz 133 1.065111 7 Li py + 76 1.034563 5 Li pz 99 -1.012485 6 Li px - Vector 44 Occ=0.000000D+00 E= 7.215333D-03 - MO Center= -6.7D-01, 6.9D-01, -6.9D-01, r^2= 4.6D+01 + Vector 44 Occ=0.000000D+00 E= 7.839436D-03 + MO Center= -6.7D-01, 7.6D-01, -7.0D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.593957 1 Li s 73 -12.831300 5 Li s - 131 -12.667275 7 Li s 102 -3.699782 6 Li s - 15 3.483244 1 Li px 17 3.458439 1 Li pz - 76 -2.348317 5 Li pz 16 2.325506 1 Li py - 75 2.283807 5 Li py 132 -2.273106 7 Li px + 14 29.833006 1 Li s 73 -12.775664 5 Li s + 131 -12.596528 7 Li s 102 -4.055931 6 Li s + 15 3.522087 1 Li px 17 3.497391 1 Li pz + 16 2.358130 1 Li py 76 -2.339657 5 Li pz + 75 2.310573 5 Li py 132 -2.260811 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.003509D-02 - MO Center= -3.4D-01, -2.5D-01, -3.4D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 1.040334D-02 + MO Center= -3.6D-01, -2.8D-01, -3.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.458579 1 Li s 102 -12.106879 6 Li s - 10 8.860997 1 Li s 127 -6.513770 7 Li s - 69 -6.459192 5 Li s 98 -4.260899 6 Li s - 11 2.724349 1 Li px 13 2.716761 1 Li pz - 16 2.455146 1 Li py 15 2.399447 1 Li px + 14 17.453415 1 Li s 102 -11.481525 6 Li s + 10 8.928053 1 Li s 127 -6.555968 7 Li s + 69 -6.496615 5 Li s 98 -4.473992 6 Li s + 11 2.753878 1 Li px 13 2.739514 1 Li pz + 16 2.547449 1 Li py 12 2.408333 1 Li py - Vector 46 Occ=0.000000D+00 E= 1.065308D-02 - MO Center= -3.5D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.152666D-02 + MO Center= -3.4D-01, -1.0D+00, -3.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.336570 5 Li s 131 -15.339728 7 Li s - 33 -5.932131 2 H s 53 5.901301 4 H s - 15 -3.586521 1 Li px 17 3.559060 1 Li pz - 75 -2.660853 5 Li py 133 2.657735 7 Li py - 134 1.969513 7 Li pz 74 -1.941856 5 Li px + 73 15.402012 5 Li s 131 -15.418306 7 Li s + 33 -6.064310 2 H s 53 6.032947 4 H s + 15 -3.603850 1 Li px 17 3.594949 1 Li pz + 75 -2.730249 5 Li py 133 2.723690 7 Li py + 134 1.978296 7 Li pz 74 -1.942316 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.585582D-02 - MO Center= -5.3D-01, 6.2D-01, -5.0D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.644895D-02 + MO Center= -5.5D-01, 6.1D-01, -4.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.210709 5 Li s 131 -12.935885 7 Li s - 127 2.940369 7 Li s 69 -2.872013 5 Li s - 134 2.609911 7 Li pz 74 -2.546559 5 Li px - 76 2.528091 5 Li pz 132 -2.408659 7 Li px - 33 -1.842678 2 H s 15 -1.830948 1 Li px + 73 14.128994 5 Li s 131 -13.565753 7 Li s + 127 3.042733 7 Li s 69 -2.949203 5 Li s + 134 2.709426 7 Li pz 76 2.668692 5 Li pz + 74 -2.646401 5 Li px 132 -2.478003 7 Li px + 33 -2.086799 2 H s 15 -1.985515 1 Li px - Vector 48 Occ=0.000000D+00 E= 1.727684D-02 - MO Center= 3.6D-01, -1.4D+00, 2.9D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.738232D-02 + MO Center= 4.2D-01, -1.4D+00, 3.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.256262 6 Li s 131 -10.230031 7 Li s - 73 -9.704180 5 Li s 98 -8.317165 6 Li s - 53 2.980891 4 H s 103 -2.921733 6 Li px - 33 2.870686 2 H s 105 -2.793409 6 Li pz - 132 -2.495479 7 Li px 104 2.406517 6 Li py + 102 22.016763 6 Li s 131 -10.824097 7 Li s + 73 -9.837267 5 Li s 98 -8.454997 6 Li s + 53 3.125623 4 H s 103 -3.063808 6 Li px + 33 2.940296 2 H s 105 -2.885158 6 Li pz + 132 -2.597885 7 Li px 104 2.444512 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.313671D-02 - MO Center= -7.9D-01, -1.4D+00, -7.6D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.345837D-02 + MO Center= -8.2D-01, -1.4D+00, -8.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.664062 1 Li s 102 12.479872 6 Li s - 131 -12.276118 7 Li s 73 -12.124825 5 Li s - 98 -10.327935 6 Li s 10 4.428389 1 Li s - 33 3.336375 2 H s 53 3.245243 4 H s - 16 2.621789 1 Li py 11 2.397293 1 Li px + 102 12.675601 6 Li s 131 -11.892367 7 Li s + 73 -11.800501 5 Li s 14 11.709165 1 Li s + 98 -10.146041 6 Li s 10 4.333157 1 Li s + 33 3.219954 2 H s 53 3.131036 4 H s + 16 2.510448 1 Li py 11 2.363689 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.622227D-02 - MO Center= -2.3D-01, -7.6D-01, -2.8D-01, r^2= 3.9D+01 + Vector 50 Occ=0.000000D+00 E= 2.664794D-02 + MO Center= -2.2D-01, -8.2D-01, -2.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.999816 7 Li s 73 21.797481 5 Li s - 17 5.267287 1 Li pz 15 -5.014934 1 Li px - 33 3.917431 2 H s 53 -3.837642 4 H s - 75 -3.560524 5 Li py 133 3.536175 7 Li py - 134 3.106479 7 Li pz 74 -3.004584 5 Li px + 131 -21.328961 7 Li s 73 21.051724 5 Li s + 17 5.100750 1 Li pz 15 -4.835490 1 Li px + 33 4.204401 2 H s 53 -4.103933 4 H s + 75 -3.484319 5 Li py 133 3.470032 7 Li py + 134 2.982958 7 Li pz 69 -2.858786 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.083166D-02 - MO Center= -1.5D-01, -1.0D+00, -2.7D-01, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.109190D-02 + MO Center= -1.7D-01, -1.1D+00, -2.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.480204 1 Li s 102 -18.550865 6 Li s - 73 -10.078300 5 Li s 131 -7.896429 7 Li s - 17 4.544099 1 Li pz 15 4.449715 1 Li px - 33 4.067844 2 H s 10 -3.928618 1 Li s - 103 3.763836 6 Li px 53 3.688172 4 H s + 14 38.302124 1 Li s 102 -18.165751 6 Li s + 73 -10.518371 5 Li s 131 -8.607350 7 Li s + 17 4.579467 1 Li pz 15 4.508809 1 Li px + 33 4.103195 2 H s 10 -3.803778 1 Li s + 53 3.789248 4 H s 103 3.651713 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.110786D-02 - MO Center= 1.6D-01, -4.2D-01, 1.8D-01, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.143069D-02 + MO Center= 1.6D-01, -4.1D-01, 1.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.841425 1 Li s 131 -6.298924 7 Li s - 102 -3.793272 6 Li s 105 3.192192 6 Li pz - 69 -2.994632 5 Li s 73 2.455537 5 Li s - 53 2.124379 4 H s 127 2.013942 7 Li s - 132 -1.886356 7 Li px 101 -1.844633 6 Li pz + 14 6.913742 1 Li s 131 -6.111054 7 Li s + 102 -3.197019 6 Li s 105 3.127402 6 Li pz + 69 -2.913822 5 Li s 73 2.581444 5 Li s + 53 2.107387 4 H s 127 2.069447 7 Li s + 103 -1.971252 6 Li px 132 -1.888730 7 Li px - Vector 53 Occ=0.000000D+00 E= 3.902677D-02 - MO Center= 1.1D-01, -4.2D-01, 1.1D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.925687D-02 + MO Center= 6.8D-02, -4.0D-01, 6.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.085527 6 Li s 69 5.780767 5 Li s - 127 5.801623 7 Li s 98 -5.179100 6 Li s - 14 -4.137613 1 Li s 53 -2.853711 4 H s - 33 -2.812250 2 H s 100 -2.788129 6 Li py - 72 2.541367 5 Li pz 128 2.553380 7 Li px + 102 -6.538528 6 Li s 14 5.953094 1 Li s + 69 -5.757531 5 Li s 127 -5.781360 7 Li s + 98 5.117107 6 Li s 53 3.084356 4 H s + 33 3.034173 2 H s 100 2.774432 6 Li py + 128 -2.554417 7 Li px 72 -2.538826 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.890590D-02 - MO Center= -8.5D-01, -1.3D+00, -8.4D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.922369D-02 + MO Center= -8.3D-01, -1.3D+00, -8.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.107325 1 Li s 10 -16.083664 1 Li s - 73 -9.632831 5 Li s 131 -9.650257 7 Li s - 98 6.278880 6 Li s 102 -5.833380 6 Li s - 127 4.615329 7 Li s 69 4.589485 5 Li s - 16 3.334607 1 Li py 33 -2.894022 2 H s + 14 25.763380 1 Li s 10 -16.098988 1 Li s + 73 -9.422870 5 Li s 131 -9.447055 7 Li s + 98 6.293370 6 Li s 102 -5.947124 6 Li s + 127 4.832968 7 Li s 69 4.805109 5 Li s + 16 3.266145 1 Li py 33 -3.120412 2 H s - Vector 55 Occ=0.000000D+00 E= 5.740608D-02 - MO Center= -4.3D-01, 5.9D-01, -4.3D-01, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.700768D-02 + MO Center= -3.6D-01, 7.0D-01, -3.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.701574 6 Li s 14 22.470468 1 Li s - 15 4.049018 1 Li px 150 4.066047 8 H s - 17 4.020145 1 Li pz 43 -3.934259 3 H s - 103 3.892387 6 Li px 105 3.843288 6 Li pz - 69 -2.479521 5 Li s 127 -2.466420 7 Li s + 102 -25.041785 6 Li s 14 23.522742 1 Li s + 150 4.219426 8 H s 15 4.190860 1 Li px + 17 4.161254 1 Li pz 43 -4.133377 3 H s + 103 4.099096 6 Li px 105 4.047549 6 Li pz + 69 -2.277705 5 Li s 127 -2.262643 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.512019D-02 - MO Center= -8.3D-01, -1.1D+00, -8.0D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.489175D-02 + MO Center= -8.3D-01, -1.2D+00, -8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.300280 7 Li s 69 4.176072 5 Li s - 73 -3.469358 5 Li s 131 3.340590 7 Li s - 13 2.944116 1 Li pz 11 -2.905610 1 Li px - 17 -2.389330 1 Li pz 15 2.279014 1 Li px - 130 1.736317 7 Li pz 70 -1.644139 5 Li px + 127 -4.158857 7 Li s 69 3.996634 5 Li s + 73 -3.288942 5 Li s 131 3.157699 7 Li s + 13 2.905379 1 Li pz 11 -2.887891 1 Li px + 17 -2.380478 1 Li pz 15 2.262767 1 Li px + 130 1.686477 7 Li pz 70 -1.587336 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.614987D-02 - MO Center= -3.6D-01, 1.8D-01, -4.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 6.604312D-02 + MO Center= -4.4D-01, 2.9D-02, -4.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.419907 6 Li s 14 18.803803 1 Li s - 43 -4.326932 3 H s 69 3.841106 5 Li s - 150 3.552542 8 H s 127 3.497548 7 Li s - 98 -3.343254 6 Li s 103 2.986810 6 Li px - 105 2.958577 6 Li pz 104 -2.113741 6 Li py + 102 -19.296354 6 Li s 14 17.639445 1 Li s + 43 -4.162908 3 H s 69 3.925423 5 Li s + 127 3.553537 7 Li s 98 -3.460718 6 Li s + 150 3.367009 8 H s 103 2.799365 6 Li px + 105 2.777717 6 Li pz 104 -2.110724 6 Li py - Vector 58 Occ=0.000000D+00 E= 7.058537D-02 - MO Center= 2.2D-01, -3.0D-01, 3.2D-01, r^2= 2.7D+01 + Vector 58 Occ=0.000000D+00 E= 7.099726D-02 + MO Center= 2.0D-01, -2.4D-01, 2.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.595172 7 Li s 73 8.548599 5 Li s - 33 -5.060586 2 H s 53 4.372127 4 H s - 127 4.188327 7 Li s 69 -3.941964 5 Li s - 134 1.863239 7 Li pz 74 -1.787603 5 Li px - 17 1.682074 1 Li pz 76 1.684677 5 Li pz + 73 8.625067 5 Li s 131 -8.636382 7 Li s + 33 -4.940626 2 H s 53 4.511454 4 H s + 127 4.376119 7 Li s 69 -4.143309 5 Li s + 134 1.889506 7 Li pz 74 -1.818991 5 Li px + 17 1.696914 1 Li pz 76 1.683882 5 Li pz - Vector 59 Occ=0.000000D+00 E= 7.178911D-02 - MO Center= -3.3D-01, -7.2D-01, -3.7D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.292291D-02 + MO Center= -3.4D-01, -7.3D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.332653 1 Li s 102 -8.112423 6 Li s - 53 -7.258256 4 H s 33 -6.843196 2 H s - 10 6.288689 1 Li s 98 2.128007 6 Li s - 11 1.963026 1 Li px 13 1.878464 1 Li pz - 12 1.735745 1 Li py 73 -1.459597 5 Li s + 14 11.407334 1 Li s 102 -8.860304 6 Li s + 53 -6.994731 4 H s 10 6.757641 1 Li s + 33 -6.736953 2 H s 11 2.076691 1 Li px + 13 2.007044 1 Li pz 12 1.819348 1 Li py + 98 1.707016 6 Li s 103 1.488301 6 Li px - Vector 60 Occ=0.000000D+00 E= 8.682389D-02 - MO Center= 3.6D-01, -5.9D-01, 3.5D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.699248D-02 + MO Center= 3.7D-01, -5.8D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.321925 1 Li s 98 -8.737018 6 Li s - 10 5.256276 1 Li s 53 4.997953 4 H s - 33 4.950740 2 H s 131 -4.283733 7 Li s - 73 -4.222173 5 Li s 69 -3.065773 5 Li s - 127 -3.060763 7 Li s 102 -2.943120 6 Li s + 14 11.802546 1 Li s 98 -8.972911 6 Li s + 53 5.430876 4 H s 33 5.373870 2 H s + 10 4.897635 1 Li s 131 -4.244334 7 Li s + 73 -4.174514 5 Li s 69 -3.029434 5 Li s + 127 -3.021495 7 Li s 99 2.670892 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.226446D-01 - MO Center= -1.6D-01, -4.1D-01, -1.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.225105D-01 + MO Center= -1.7D-01, -4.4D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.287522 6 Li s 10 2.216706 1 Li s - 14 2.187800 1 Li s 131 -1.519086 7 Li s - 73 -1.464073 5 Li s 127 -1.043351 7 Li s - 69 -1.036007 5 Li s 102 0.958831 6 Li s - 94 0.928948 6 Li s 32 -0.890711 2 H s + 10 2.400357 1 Li s 98 -2.304322 6 Li s + 14 2.275901 1 Li s 131 -1.472343 7 Li s + 73 -1.419676 5 Li s 127 -1.047948 7 Li s + 69 -1.038464 5 Li s 94 0.951337 6 Li s + 99 0.910589 6 Li px 32 -0.888210 2 H s - Vector 62 Occ=0.000000D+00 E= 1.255068D-01 - MO Center= -5.5D-01, 1.8D-01, -1.9D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.257797D-01 + MO Center= -5.6D-01, 1.8D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.892584 5 Li s 131 -0.776385 7 Li s - 142 -0.717686 7 Li dxy 87 0.629030 5 Li dyz - 53 -0.467993 4 H s 52 -0.447844 4 H s - 32 0.427672 2 H s 143 0.411598 7 Li dxz - 146 0.390062 7 Li dzz 33 0.379379 2 H s + 73 0.887580 5 Li s 131 -0.782185 7 Li s + 142 -0.733784 7 Li dxy 53 -0.663981 4 H s + 87 0.636312 5 Li dyz 33 0.557367 2 H s + 52 -0.427945 4 H s 143 0.429818 7 Li dxz + 10 -0.408517 1 Li s 32 0.387025 2 H s - Vector 63 Occ=0.000000D+00 E= 1.265483D-01 - MO Center= -1.9D-01, -2.7D-01, -5.4D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.267318D-01 + MO Center= -1.6D-01, -2.7D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.739751 1 Li s 14 3.118756 1 Li s - 98 -2.098186 6 Li s 69 -1.806789 5 Li s - 127 -1.780530 7 Li s 102 -1.623895 6 Li s - 12 1.269660 1 Li py 11 1.085135 1 Li px - 13 1.089808 1 Li pz 6 -1.055138 1 Li s + 10 4.513601 1 Li s 14 2.967445 1 Li s + 98 -1.822713 6 Li s 69 -1.701283 5 Li s + 102 -1.702491 6 Li s 127 -1.675015 7 Li s + 12 1.290856 1 Li py 6 -1.070356 1 Li s + 13 1.038516 1 Li pz 11 1.031940 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.362377D-01 - MO Center= 7.8D-02, -6.7D-01, 4.7D-02, r^2= 1.3D+01 + Vector 64 Occ=0.000000D+00 E= 1.357240D-01 + MO Center= 7.5D-02, -6.6D-01, 4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.735153 2 H s 53 -3.727349 4 H s - 13 -0.868917 1 Li pz 52 0.862197 4 H s - 32 -0.836966 2 H s 11 0.831745 1 Li px - 116 0.665233 6 Li dyz 113 -0.652329 6 Li dxy - 95 0.494931 6 Li px 97 -0.490118 6 Li pz + 33 3.800987 2 H s 53 -3.788535 4 H s + 52 0.888694 4 H s 13 -0.865136 1 Li pz + 32 -0.861029 2 H s 11 0.828238 1 Li px + 116 0.672287 6 Li dyz 113 -0.659376 6 Li dxy + 95 0.488157 6 Li px 97 -0.481752 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.661308D-01 - MO Center= -2.9D-01, -5.9D-01, 8.8D-02, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.662379D-01 + MO Center= -3.3D-01, -5.8D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.010822 1 Li s 14 3.201891 1 Li s - 33 2.713595 2 H s 73 -2.590327 5 Li s - 131 -2.335301 7 Li s 127 -2.239168 7 Li s - 69 -2.182671 5 Li s 53 2.170316 4 H s - 102 1.941640 6 Li s 98 -1.517829 6 Li s + 10 3.934868 1 Li s 14 3.310732 1 Li s + 33 2.946844 2 H s 73 -2.700162 5 Li s + 131 -2.391898 7 Li s 127 -2.289525 7 Li s + 53 2.265910 4 H s 69 -2.210903 5 Li s + 102 2.022848 6 Li s 98 -1.648071 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.667078D-01 - MO Center= 7.1D-02, -5.3D-01, -2.9D-01, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.667198D-01 + MO Center= 1.1D-01, -5.2D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.627471 4 H s 33 -2.111987 2 H s - 131 -1.521933 7 Li s 73 1.012948 5 Li s - 84 0.781716 5 Li dxy 142 -0.660307 7 Li dxy - 65 -0.627686 5 Li s 113 -0.622311 6 Li dxy - 86 -0.613761 5 Li dyy 145 -0.599580 7 Li dyz + 53 2.834547 4 H s 33 -2.171265 2 H s + 131 -1.584278 7 Li s 73 0.946278 5 Li s + 84 0.811964 5 Li dxy 142 -0.654904 7 Li dxy + 65 -0.650312 5 Li s 113 -0.637653 6 Li dxy + 86 -0.622736 5 Li dyy 9 0.607073 1 Li pz - Vector 67 Occ=0.000000D+00 E= 1.789394D-01 + Vector 67 Occ=0.000000D+00 E= 1.796457D-01 MO Center= -4.5D-01, 1.2D-01, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.245756 5 Li s 131 -2.222329 7 Li s - 33 -1.344454 2 H s 53 1.335005 4 H s - 85 -0.867164 5 Li dxz 143 0.858752 7 Li dxz - 145 0.777428 7 Li dyz 84 -0.762173 5 Li dxy - 15 -0.602783 1 Li px 17 0.600325 1 Li pz + 73 2.292609 5 Li s 131 -2.268507 7 Li s + 33 -1.417893 2 H s 53 1.406570 4 H s + 85 -0.840939 5 Li dxz 143 0.831475 7 Li dxz + 145 0.789641 7 Li dyz 84 -0.772946 5 Li dxy + 86 -0.606913 5 Li dyy 144 0.607781 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 1.978222D-01 - MO Center= -1.2D-01, -7.1D-01, -1.3D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.977109D-01 + MO Center= -9.4D-02, -7.3D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.536998 2 H s 53 -3.482499 4 H s - 73 -1.412354 5 Li s 131 1.395346 7 Li s - 101 -0.890560 6 Li pz 99 0.878915 6 Li px - 84 -0.841492 5 Li dxy 145 0.843911 7 Li dyz - 9 -0.831025 1 Li pz 7 0.791153 1 Li px + 33 3.859770 2 H s 53 -3.798377 4 H s + 73 -1.619621 5 Li s 131 1.599772 7 Li s + 101 -0.904024 6 Li pz 99 0.891871 6 Li px + 9 -0.826591 1 Li pz 84 -0.814272 5 Li dxy + 145 0.815134 7 Li dyz 7 0.785807 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.072547D-01 - MO Center= -7.1D-02, -5.0D-01, -7.1D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.074220D-01 + MO Center= -4.9D-02, -5.2D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.845759 1 Li s 10 2.229982 1 Li s - 98 -1.432866 6 Li s 102 -1.225656 6 Li s - 94 1.003746 6 Li s 131 -0.899799 7 Li s - 32 -0.869117 2 H s 142 -0.865318 7 Li dxy - 73 -0.859214 5 Li s 52 -0.854539 4 H s + 14 2.447892 1 Li s 10 1.792116 1 Li s + 98 -1.280120 6 Li s 102 -1.176042 6 Li s + 94 1.108493 6 Li s 32 -0.841342 2 H s + 142 -0.834307 7 Li dxy 52 -0.826294 4 H s + 99 0.827544 6 Li px 87 -0.823033 5 Li dyz - Vector 70 Occ=0.000000D+00 E= 2.122289D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.125168D-01 + MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.834767 1 Li s 53 2.895183 4 H s - 33 2.872853 2 H s 127 -2.625931 7 Li s - 69 -2.609212 5 Li s 14 2.533394 1 Li s - 98 -2.183238 6 Li s 131 -1.641185 7 Li s - 73 -1.615175 5 Li s 114 1.303155 6 Li dxz + 10 3.906421 1 Li s 53 3.133716 4 H s + 33 3.101980 2 H s 14 2.799683 1 Li s + 127 -2.631579 7 Li s 69 -2.614218 5 Li s + 98 -2.594745 6 Li s 131 -1.822347 7 Li s + 73 -1.787769 5 Li s 114 1.298709 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.237702D-01 - MO Center= -2.1D-01, -9.3D-01, -2.2D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.236109D-01 + MO Center= -2.4D-01, -9.2D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.537936 6 Li s 98 4.125954 6 Li s - 14 2.597231 1 Li s 69 -2.389553 5 Li s - 10 2.359951 1 Li s 127 -2.290804 7 Li s - 33 -1.172619 2 H s 95 -1.157047 6 Li px - 73 1.063740 5 Li s 97 -1.058749 6 Li pz + 102 4.469677 6 Li s 98 -4.026951 6 Li s + 14 -2.717343 1 Li s 10 -2.510538 1 Li s + 69 2.486657 5 Li s 127 2.381392 7 Li s + 95 1.154872 6 Li px 33 1.105361 2 H s + 97 1.053799 6 Li pz 72 1.032216 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.297139D-01 + Vector 72 Occ=0.000000D+00 E= 2.297077D-01 MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.377377 4 H s 33 2.236071 2 H s - 131 2.088842 7 Li s 73 -2.011114 5 Li s - 52 -1.995448 4 H s 32 1.932908 2 H s - 29 -1.325058 1 Li dzz 24 1.312408 1 Li dxx - 127 -1.251565 7 Li s 69 1.129930 5 Li s + 53 -2.543603 4 H s 33 2.398578 2 H s + 131 2.176834 7 Li s 73 -2.100391 5 Li s + 52 -2.048259 4 H s 32 1.982520 2 H s + 29 -1.333680 1 Li dzz 127 -1.336311 7 Li s + 24 1.320906 1 Li dxx 69 1.214151 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.436667D-01 - MO Center= 1.4D-01, -1.0D+00, 1.4D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.436437D-01 + MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.065934 1 Li s 98 -5.487416 6 Li s - 33 4.650106 2 H s 53 4.613362 4 H s - 73 -2.584591 5 Li s 131 -2.480362 7 Li s - 10 -2.455395 1 Li s 32 2.131010 2 H s - 52 2.044368 4 H s 114 1.632450 6 Li dxz + 14 7.144098 1 Li s 98 -5.629444 6 Li s + 33 4.848288 2 H s 53 4.809109 4 H s + 73 -2.658712 5 Li s 131 -2.550159 7 Li s + 10 -2.476149 1 Li s 32 2.172499 2 H s + 52 2.081895 4 H s 6 -1.646034 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.612205D-01 - MO Center= 3.3D-01, -6.6D-01, 2.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.604974D-01 + MO Center= 3.2D-01, -6.4D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.049082 5 Li s 127 -3.002918 7 Li s - 131 2.796413 7 Li s 73 -2.651702 5 Li s - 53 -2.324629 4 H s 33 2.032409 2 H s - 52 -1.612094 4 H s 32 1.448533 2 H s - 87 -1.449483 5 Li dyz 142 1.382588 7 Li dxy + 69 3.090839 5 Li s 127 -3.039514 7 Li s + 131 2.859761 7 Li s 73 -2.694587 5 Li s + 53 -2.442540 4 H s 33 2.112125 2 H s + 52 -1.636975 4 H s 32 1.455227 2 H s + 87 -1.462196 5 Li dyz 142 1.389448 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.711648D-01 - MO Center= -6.4D-01, -9.6D-01, -6.2D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.702849D-01 + MO Center= -6.1D-01, -9.7D-01, -5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.437841 1 Li s 10 -3.034669 1 Li s - 73 -2.739944 5 Li s 131 -2.616649 7 Li s - 32 1.859595 2 H s 52 1.795921 4 H s - 33 1.757194 2 H s 53 1.708016 4 H s - 98 1.591214 6 Li s 27 1.228833 1 Li dyy + 14 6.053734 1 Li s 10 -3.142296 1 Li s + 73 -2.761638 5 Li s 131 -2.617439 7 Li s + 33 2.136076 2 H s 53 2.075264 4 H s + 32 2.038733 2 H s 52 1.961558 4 H s + 98 1.400004 6 Li s 27 1.231102 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.773517D-01 - MO Center= -8.1D-02, -6.2D-01, -1.1D-02, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.773977D-01 + MO Center= -1.3D-01, -6.3D-01, -5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.402585 1 Li s 102 -5.707847 6 Li s - 10 3.273719 1 Li s 33 -3.133962 2 H s - 32 -3.088736 2 H s 53 -3.009888 4 H s - 52 -2.895467 4 H s 94 2.827180 6 Li s - 123 2.219228 7 Li s 65 2.082540 5 Li s + 14 6.649198 1 Li s 102 -5.819953 6 Li s + 10 3.278541 1 Li s 33 -3.198205 2 H s + 32 -3.077823 2 H s 53 -3.061073 4 H s + 94 2.917219 6 Li s 52 -2.876072 4 H s + 123 2.240996 7 Li s 65 2.098168 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.042086D-01 - MO Center= -8.1D-04, -3.9D-01, -8.0D-03, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.032677D-01 + MO Center= 1.4D-03, -4.3D-01, -1.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.840308 7 Li s 73 5.784998 5 Li s - 52 5.225582 4 H s 32 -5.111321 2 H s - 53 3.459662 4 H s 33 -3.311600 2 H s - 97 2.868980 6 Li pz 65 -2.754497 5 Li s - 123 2.752796 7 Li s 95 -2.646887 6 Li px + 131 -5.831276 7 Li s 73 5.766137 5 Li s + 52 5.353706 4 H s 32 -5.230327 2 H s + 53 3.837027 4 H s 33 -3.669819 2 H s + 97 2.968215 6 Li pz 65 -2.797728 5 Li s + 123 2.790595 7 Li s 95 -2.734364 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.117512D-01 - MO Center= 1.4D-01, -6.6D-01, 1.6D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.115291D-01 + MO Center= 1.2D-01, -6.6D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.490576 6 Li s 14 8.657033 1 Li s - 10 -6.905522 1 Li s 98 4.674592 6 Li s - 94 4.604669 6 Li s 95 -3.520116 6 Li px - 97 -3.445654 6 Li pz 7 -3.119174 1 Li px - 9 -3.092556 1 Li pz 6 -2.865735 1 Li s + 102 -9.216804 6 Li s 14 8.428667 1 Li s + 10 -6.964566 1 Li s 98 4.699794 6 Li s + 94 4.578627 6 Li s 95 -3.478698 6 Li px + 97 -3.400902 6 Li pz 7 -3.049054 1 Li px + 9 -3.024528 1 Li pz 6 -2.806120 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.187145D-01 - MO Center= -1.8D-01, 7.5D-01, -2.0D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.194717D-01 + MO Center= -1.7D-01, 7.6D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.323300 6 Li s 14 -5.970604 1 Li s - 10 -2.001694 1 Li s 69 1.472115 5 Li s - 73 -1.442101 5 Li s 94 -1.436960 6 Li s - 95 1.438858 6 Li px 127 1.421152 7 Li s - 97 1.344905 6 Li pz 26 1.311276 1 Li dxz + 102 8.632231 6 Li s 14 -6.200439 1 Li s + 10 -1.756158 1 Li s 94 -1.503163 6 Li s + 95 1.499330 6 Li px 73 -1.478834 5 Li s + 69 1.449301 5 Li s 97 1.403323 6 Li pz + 127 1.398491 7 Li s 26 1.357132 1 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.349417D-01 - MO Center= -2.1D-01, -3.8D-01, -2.2D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.351676D-01 + MO Center= -2.0D-01, -3.9D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.336131 1 Li s 102 -11.873186 6 Li s - 98 2.666450 6 Li s 26 -2.590784 1 Li dxz - 95 -2.012896 6 Li px 94 2.001892 6 Li s - 7 -1.982025 1 Li px 97 -1.924016 6 Li pz - 9 -1.903070 1 Li pz 103 1.763081 6 Li px + 14 12.515792 1 Li s 102 -11.933386 6 Li s + 98 2.616110 6 Li s 26 -2.594987 1 Li dxz + 7 -2.017490 1 Li px 95 -2.018911 6 Li px + 94 2.004074 6 Li s 9 -1.920022 1 Li pz + 97 -1.919004 6 Li pz 15 1.775649 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.399692D-01 - MO Center= -5.0D-01, -4.8D-02, -5.4D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.391393D-01 + MO Center= -5.2D-01, -3.6D-02, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.869414 5 Li s 131 -4.855786 7 Li s - 69 -2.250394 5 Li s 127 2.102515 7 Li s - 65 -1.784011 5 Li s 123 1.612512 7 Li s - 25 1.566883 1 Li dxy 28 -1.561747 1 Li dyz - 9 -1.456546 1 Li pz 32 1.434712 2 H s + 73 4.773984 5 Li s 131 -4.751915 7 Li s + 69 -2.237150 5 Li s 127 2.077444 7 Li s + 65 -1.780966 5 Li s 123 1.603921 7 Li s + 25 1.571066 1 Li dxy 28 -1.558416 1 Li dyz + 9 -1.445350 1 Li pz 32 1.374977 2 H s - Vector 82 Occ=0.000000D+00 E= 3.446440D-01 - MO Center= -4.4D-01, 3.7D-01, -4.2D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.457006D-01 + MO Center= -4.2D-01, 3.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.319476 1 Li s 102 -4.580523 6 Li s - 123 -1.561202 7 Li s 65 -1.541399 5 Li s - 6 -1.518152 1 Li s 144 1.243521 7 Li dyy - 86 1.215521 5 Li dyy 33 -1.175176 2 H s - 98 1.169073 6 Li s 73 -1.156947 5 Li s + 14 7.218899 1 Li s 102 -4.552401 6 Li s + 65 -1.534036 5 Li s 123 -1.537428 7 Li s + 6 -1.451963 1 Li s 33 -1.333150 2 H s + 53 -1.303295 4 H s 144 1.256312 7 Li dyy + 86 1.239810 5 Li dyy 98 1.229520 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.569038D-01 - MO Center= -1.8D-01, -7.1D-02, -1.8D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.566326D-01 + MO Center= -1.7D-01, -1.0D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.799571 7 Li s 73 5.760707 5 Li s - 33 2.062605 2 H s 53 -2.058936 4 H s - 32 1.993153 2 H s 52 -1.990051 4 H s - 97 -1.519578 6 Li pz 95 1.508580 6 Li px - 65 -1.232037 5 Li s 123 1.210789 7 Li s + 131 -5.098772 7 Li s 73 5.067201 5 Li s + 33 2.294337 2 H s 53 -2.290747 4 H s + 32 2.072068 2 H s 52 -2.060051 4 H s + 97 -1.576290 6 Li pz 95 1.567376 6 Li px + 86 1.141283 5 Li dyy 144 -1.141599 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.598503D-01 - MO Center= -6.1D-01, -1.0D-01, -5.9D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.598926D-01 + MO Center= -6.1D-01, -6.5D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.591472 5 Li s 131 -4.603638 7 Li s - 69 -1.732037 5 Li s 127 1.697286 7 Li s - 65 -1.600794 5 Li s 123 1.602263 7 Li s - 17 1.388851 1 Li pz 15 -1.351117 1 Li px - 68 -1.087487 5 Li pz 124 1.080520 7 Li px + 73 5.203201 5 Li s 131 -5.225256 7 Li s + 65 -1.729306 5 Li s 69 -1.727253 5 Li s + 123 1.724263 7 Li s 127 1.687277 7 Li s + 17 1.474574 1 Li pz 15 -1.435227 1 Li px + 68 -1.063074 5 Li pz 124 1.056580 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.734404D-01 - MO Center= 4.5D-02, 5.6D-03, 5.2D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.731886D-01 + MO Center= 3.2D-02, 2.2D-01, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.852961 1 Li s 102 -3.837026 6 Li s - 94 -1.992618 6 Li s 69 1.867582 5 Li s - 127 1.866694 7 Li s 65 1.529291 5 Li s - 123 1.530097 7 Li s 98 -1.399845 6 Li s - 32 1.306486 2 H s 52 1.280898 4 H s + 14 4.127125 1 Li s 102 -3.997322 6 Li s + 69 2.141661 5 Li s 127 2.142432 7 Li s + 94 -1.933257 6 Li s 10 -1.791603 1 Li s + 65 1.580133 5 Li s 123 1.580879 7 Li s + 43 -1.348069 3 H s 98 -1.289875 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.778272D-01 - MO Center= -5.4D-01, -5.0D-01, -5.7D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.778925D-01 + MO Center= -5.2D-01, -5.2D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.440029 1 Li s 14 -4.943750 1 Li s - 6 3.387398 1 Li s 127 -2.512968 7 Li s - 69 -2.500398 5 Li s 27 -1.879492 1 Li dyy - 53 1.581273 4 H s 33 1.568957 2 H s - 73 1.557383 5 Li s 131 1.554932 7 Li s + 10 5.147235 1 Li s 14 -3.472878 1 Li s + 6 3.225862 1 Li s 69 -2.285488 5 Li s + 127 -2.296411 7 Li s 27 -1.835593 1 Li dyy + 53 1.542078 4 H s 33 1.532016 2 H s + 24 -1.496845 1 Li dxx 29 -1.502110 1 Li dzz - Vector 87 Occ=0.000000D+00 E= 3.843454D-01 - MO Center= 3.4D-02, 3.0D-01, 2.3D-02, r^2= 1.5D+01 + Vector 87 Occ=0.000000D+00 E= 3.836856D-01 + MO Center= 3.0D-02, 5.4D-02, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.568182 1 Li s 73 -6.832639 5 Li s - 131 -6.830897 7 Li s 10 -2.942743 1 Li s - 6 -2.268434 1 Li s 94 -1.898638 6 Li s - 16 1.778174 1 Li py 117 1.595985 6 Li dzz - 112 1.587166 6 Li dxx 15 1.261216 1 Li px + 14 13.896006 1 Li s 73 -6.796821 5 Li s + 131 -6.814811 7 Li s 10 -3.266483 1 Li s + 6 -2.452404 1 Li s 94 -1.886254 6 Li s + 16 1.791312 1 Li py 112 1.659305 6 Li dxx + 117 1.659699 6 Li dzz 15 1.317403 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.874232D-01 - MO Center= 2.6D-01, -6.1D-01, 2.7D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.889774D-01 + MO Center= 2.5D-01, -6.0D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.871677 2 H s 53 -1.836329 4 H s - 131 1.758537 7 Li s 73 -1.595084 5 Li s - 126 1.033708 7 Li pz 66 -0.994309 5 Li px - 9 0.867988 1 Li pz 112 -0.868247 6 Li dxx - 52 -0.860154 4 H s 32 0.853182 2 H s + 33 2.035934 2 H s 53 -1.993602 4 H s + 131 1.849445 7 Li s 73 -1.736215 5 Li s + 126 1.032214 7 Li pz 66 -1.001452 5 Li px + 112 -0.889000 6 Li dxx 52 -0.850007 4 H s + 9 0.839634 1 Li pz 32 0.837996 2 H s - Vector 89 Occ=0.000000D+00 E= 3.909503D-01 - MO Center= -1.8D-01, -1.1D+00, -1.5D-01, r^2= 9.1D+00 + Vector 89 Occ=0.000000D+00 E= 3.910182D-01 + MO Center= -1.9D-01, -1.1D+00, -1.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.500927 1 Li s 98 -2.124563 6 Li s - 94 -1.924284 6 Li s 73 -1.733725 5 Li s - 131 -1.695048 7 Li s 32 1.075443 2 H s - 52 1.032244 4 H s 102 1.031381 6 Li s - 115 0.987607 6 Li dyy 11 0.971393 1 Li px + 14 3.060729 1 Li s 98 -2.150966 6 Li s + 73 -1.992804 5 Li s 94 -1.982755 6 Li s + 131 -1.935603 7 Li s 32 1.065732 2 H s + 115 1.021619 6 Li dyy 52 1.016432 4 H s + 102 0.995893 6 Li s 16 0.963655 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.103045D-01 - MO Center= 2.0D-01, -6.2D-01, 1.3D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.099852D-01 + MO Center= 2.1D-01, -6.3D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.824032 2 H s 52 -2.819494 4 H s - 95 2.574259 6 Li px 97 -2.574134 6 Li pz - 112 -1.134024 6 Li dxx 117 1.108105 6 Li dzz - 73 0.994232 5 Li s 131 -0.991488 7 Li s - 66 -0.964210 5 Li px 126 0.911932 7 Li pz + 32 2.698330 2 H s 52 -2.691076 4 H s + 95 2.504687 6 Li px 97 -2.502429 6 Li pz + 112 -1.076478 6 Li dxx 117 1.049890 6 Li dzz + 66 -0.953813 5 Li px 73 0.956432 5 Li s + 131 -0.951516 7 Li s 126 0.901722 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.204418D-01 - MO Center= 6.4D-01, -1.4D+00, 6.4D-01, r^2= 8.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.204224D-01 + MO Center= 5.9D-01, -1.4D+00, 6.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.216281 6 Li s 97 2.133256 6 Li pz - 95 2.062649 6 Li px 52 1.748730 4 H s - 26 1.687305 1 Li dxz 32 1.667220 2 H s - 114 -1.581802 6 Li dxz 96 1.453187 6 Li py - 117 -1.425282 6 Li dzz 112 -1.404104 6 Li dxx + 102 -2.232377 6 Li s 97 2.209873 6 Li pz + 95 2.135314 6 Li px 26 1.801633 1 Li dxz + 14 1.695084 1 Li s 114 -1.677333 6 Li dxz + 52 1.641717 4 H s 32 1.558064 2 H s + 117 -1.450343 6 Li dzz 112 -1.428175 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.230001D-01 - MO Center= -5.5D-01, -4.6D-01, -5.3D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.229068D-01 + MO Center= -5.2D-01, -5.0D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.209299 1 Li s 32 -2.980393 2 H s - 52 -2.875264 4 H s 67 -2.083663 5 Li py - 125 -2.076282 7 Li py 146 1.708351 7 Li dzz - 83 1.692699 5 Li dxx 86 1.661139 5 Li dyy - 144 1.661340 7 Li dyy 8 -1.650021 1 Li py + 32 -2.958871 2 H s 52 -2.855419 4 H s + 14 2.691094 1 Li s 67 -2.124143 5 Li py + 125 -2.117326 7 Li py 86 1.666764 5 Li dyy + 144 1.667545 7 Li dyy 146 1.666244 7 Li dzz + 83 1.649675 5 Li dxx 112 1.623029 6 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.284147D-01 - MO Center= -4.3D-01, -1.3D+00, -4.5D-01, r^2= 8.9D+00 + Vector 93 Occ=0.000000D+00 E= 4.286384D-01 + MO Center= -4.4D-01, -1.3D+00, -4.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.611298 1 Li s 7 2.342766 1 Li px - 26 2.281412 1 Li dxz 9 2.207407 1 Li pz - 131 -2.016373 7 Li s 73 -1.982689 5 Li s - 114 -1.923261 6 Li dxz 95 1.895513 6 Li px - 97 1.891431 6 Li pz 8 -1.668768 1 Li py + 14 4.740240 1 Li s 26 2.295620 1 Li dxz + 7 2.243998 1 Li px 9 2.111457 1 Li pz + 131 -2.051940 7 Li s 73 -2.018117 5 Li s + 114 -1.818138 6 Li dxz 8 -1.753626 1 Li py + 95 1.690789 6 Li px 97 1.684747 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.470289D-01 - MO Center= -4.3D-01, -1.5D-01, -3.8D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.489069D-01 + MO Center= -4.3D-01, -1.2D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.689194 1 Li pz 7 3.580577 1 Li px - 28 -2.305672 1 Li dyz 25 2.270306 1 Li dxy - 126 -2.230462 7 Li pz 146 2.195870 7 Li dzz - 66 2.179377 5 Li px 67 2.159846 5 Li py - 125 -2.168047 7 Li py 83 -2.151897 5 Li dxx + 9 -3.636597 1 Li pz 7 3.530341 1 Li px + 28 -2.319571 1 Li dyz 25 2.283863 1 Li dxy + 67 2.220023 5 Li py 125 -2.223409 7 Li py + 126 -2.222396 7 Li pz 146 2.197157 7 Li dzz + 66 2.172859 5 Li px 83 -2.155643 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.670117D-01 - MO Center= -2.6D-02, -9.2D-01, -2.4D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.683467D-01 + MO Center= -7.3D-02, -9.6D-01, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.529899 2 H s 52 -4.542859 4 H s - 33 -1.732059 2 H s 53 1.694478 4 H s - 131 -1.411626 7 Li s 73 1.378475 5 Li s - 67 -1.216420 5 Li py 125 1.208827 7 Li py - 87 -1.200492 5 Li dyz 142 1.197827 7 Li dxy + 32 4.670825 2 H s 52 -4.677872 4 H s + 33 -1.492738 2 H s 53 1.440196 4 H s + 9 -1.373131 1 Li pz 131 -1.323279 7 Li s + 7 1.294152 1 Li px 73 1.293438 5 Li s + 87 -1.198840 5 Li dyz 142 1.197738 7 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.834748D-01 - MO Center= -2.6D-01, 1.9D-01, -2.8D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.841310D-01 + MO Center= -2.6D-01, 2.9D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.768139 4 H s 24 2.677001 1 Li dxx - 32 -2.686557 2 H s 29 2.660451 1 Li dzz - 7 2.573950 1 Li px 9 2.548494 1 Li pz - 42 2.003126 3 H s 53 1.874953 4 H s - 33 1.851007 2 H s 6 -1.795708 1 Li s + 52 -2.729188 4 H s 24 2.650909 1 Li dxx + 29 2.631060 1 Li dzz 32 -2.629950 2 H s + 7 2.543126 1 Li px 9 2.512034 1 Li pz + 42 2.113902 3 H s 149 -1.895695 8 H s + 6 -1.815433 1 Li s 43 -1.788003 3 H s - Vector 97 Occ=0.000000D+00 E= 5.098335D-01 - MO Center= 2.1D-01, -1.0D-01, 2.1D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.107345D-01 + MO Center= 2.2D-01, -1.7D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.563317 6 Li s 32 -3.571685 2 H s - 52 -3.524989 4 H s 14 -3.488668 1 Li s - 33 3.125456 2 H s 53 3.138848 4 H s - 98 -2.728741 6 Li s 10 2.410234 1 Li s - 127 -2.198685 7 Li s 69 -2.151928 5 Li s + 102 4.592333 6 Li s 32 -3.836486 2 H s + 52 -3.793677 4 H s 14 -3.557910 1 Li s + 53 3.035650 4 H s 33 3.016553 2 H s + 98 -2.663432 6 Li s 10 2.310511 1 Li s + 127 -2.133126 7 Li s 69 -2.086871 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.289298D-01 + MO Center= -9.9D-02, 1.8D-01, -8.5D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.962671 2 H s 32 -1.907947 2 H s + 53 -1.896835 4 H s 52 1.872359 4 H s + 7 1.819175 1 Li px 9 -1.827501 1 Li pz + 25 1.259808 1 Li dxy 28 -1.255620 1 Li dyz + 66 1.090362 5 Li px 126 -1.066551 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.365060D-01 + MO Center= 2.2D-01, 7.4D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.092270 6 Li s 14 -8.990855 1 Li s + 95 3.131685 6 Li px 97 3.016594 6 Li pz + 43 2.843700 3 H s 150 -2.683702 8 H s + 112 -2.643185 6 Li dxx 149 2.628667 8 H s + 117 -2.580746 6 Li dzz 42 -2.470323 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.616081D-01 + MO Center= -1.8D-01, 8.1D-02, -9.2D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.496259 2 H s 52 -2.497221 4 H s + 73 2.194330 5 Li s 123 -2.107757 7 Li s + 131 -2.090926 7 Li s 65 2.028785 5 Li s + 97 -1.491945 6 Li pz 33 -1.424601 2 H s + 95 1.388251 6 Li px 53 1.162212 4 H s + + Vector 101 Occ=0.000000D+00 E= 5.639277D-01 + MO Center= -5.2D-02, 3.5D-01, -1.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.415122 1 Li s 98 -4.375524 6 Li s + 53 3.267795 4 H s 33 3.112843 2 H s + 6 2.931596 1 Li s 102 -2.230959 6 Li s + 42 1.875637 3 H s 10 1.860463 1 Li s + 43 -1.781797 3 H s 94 1.644513 6 Li s + + Vector 102 Occ=0.000000D+00 E= 6.586892D-01 + MO Center= -1.3D-01, 7.6D-02, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.516058 1 Li s 6 2.779383 1 Li s + 94 2.785594 6 Li s 131 -2.557165 7 Li s + 73 -2.525305 5 Li s 8 -2.396338 1 Li py + 27 -2.307607 1 Li dyy 29 -2.305147 1 Li dzz + 24 -2.278388 1 Li dxx 68 1.714535 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.445437D-01 + MO Center= 8.8D-02, -9.6D-01, 9.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.067999 4 H s 32 4.030256 2 H s + 97 -0.857553 6 Li pz 95 0.807699 6 Li px + 124 -0.792837 7 Li px 68 0.778843 5 Li pz + 24 0.713178 1 Li dxx 29 -0.707394 1 Li dzz + 51 0.632213 4 H s 31 -0.626359 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.548923D-01 + MO Center= 2.5D-01, -5.5D-01, 9.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.046574 6 Li s 14 2.639537 1 Li s + 10 2.256694 1 Li s 32 -1.984406 2 H s + 52 -1.926236 4 H s 98 -1.771317 6 Li s + 102 -1.481992 6 Li s 65 1.353180 5 Li s + 123 1.221694 7 Li s 7 -1.060043 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.652316D-01 + MO Center= -1.3D-01, -1.0D+00, 2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.015182 1 Li pz 7 1.842062 1 Li px + 123 1.368590 7 Li s 65 -1.294746 5 Li s + 33 1.287877 2 H s 53 -1.276029 4 H s + 29 -1.181233 1 Li dzz 24 1.059672 1 Li dxx + 127 -0.984847 7 Li s 28 -0.974967 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.085397D-01 + MO Center= 1.5D-01, 8.5D-01, 1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.867492 1 Li s 102 -1.579424 6 Li s + 94 1.495962 6 Li s 7 -1.391452 1 Li px + 9 -1.304777 1 Li pz 32 1.187232 2 H s + 52 1.129580 4 H s 26 -0.771387 1 Li dxz + 24 -0.709175 1 Li dxx 123 -0.698064 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.140866D-01 + MO Center= 2.9D-01, 1.3D+00, 2.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.684641 3 H px 154 -0.681364 8 H px + 49 -0.640019 3 H pz 156 0.633515 8 H pz + 32 0.623937 2 H s 52 -0.592039 4 H s + 112 -0.566135 6 Li dxx 117 0.538154 6 Li dzz + 95 0.503087 6 Li px 97 -0.481640 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.220501D-01 + MO Center= 1.6D-01, 1.3D+00, 1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.873571 4 H s 32 1.793967 2 H s + 98 1.465121 6 Li s 65 -1.293757 5 Li s + 123 -1.258281 7 Li s 102 -1.157164 6 Li s + 10 -1.088733 1 Li s 33 -1.015664 2 H s + 53 -0.977669 4 H s 73 0.764143 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.345877D-01 + MO Center= 1.3D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.380211 7 Li s 65 -1.193111 5 Li s + 32 -1.079303 2 H s 52 0.849979 4 H s + 69 -0.794663 5 Li s 142 -0.771145 7 Li dxy + 87 0.710847 5 Li dyz 127 0.706821 7 Li s + 131 -0.698792 7 Li s 146 -0.663222 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 8.531214D-01 + MO Center= 1.4D-01, 1.4D+00, 1.6D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771038 2 H s 52 1.773161 4 H s + 94 -1.383416 6 Li s 102 1.132924 6 Li s + 95 1.085676 6 Li px 97 1.090435 6 Li pz + 155 -0.957634 8 H py 48 0.941738 3 H py + 123 -0.739423 7 Li s 65 -0.670437 5 Li s + + Vector 111 Occ=0.000000D+00 E= 9.092098D-01 + MO Center= 1.5D-01, -4.7D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.181984 6 Li s 123 -1.311936 7 Li s + 53 1.290177 4 H s 33 1.256513 2 H s + 65 -1.244744 5 Li s 115 -1.152585 6 Li dyy + 69 -1.059156 5 Li s 127 -1.045832 7 Li s + 102 0.955677 6 Li s 52 -0.877140 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.085860D+00 + MO Center= -2.8D-01, 2.7D-01, -5.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.755185 5 Li dxy 139 -0.696279 7 Li dyz + 81 0.684081 5 Li dyz 136 -0.655577 7 Li dxy + 77 -0.570631 5 Li dxx 140 0.530527 7 Li dzz + 84 -0.380525 5 Li dxy 87 -0.370388 5 Li dyz + 53 -0.357965 4 H s 142 0.357446 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.096459D+00 + MO Center= -4.9D-01, 3.0D-01, -2.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.455055 1 Li s 139 -0.966782 7 Li dyz + 78 -0.934123 5 Li dxy 10 0.727672 1 Li s + 136 -0.608976 7 Li dxy 131 -0.596795 7 Li s + 73 -0.584147 5 Li s 81 -0.549944 5 Li dyz + 145 0.508004 7 Li dyz 84 0.487915 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.104037D+00 + MO Center= 9.1D-01, 2.7D-01, -1.7D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.240610 4 H s 79 -1.146453 5 Li dxz + 65 -1.074670 5 Li s 52 0.859309 4 H s + 80 0.764283 5 Li dyy 78 -0.751123 5 Li dxy + 97 0.742563 6 Li pz 33 -0.705545 2 H s + 85 0.608181 5 Li dxz 98 -0.575358 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.104978D+00 + MO Center= -1.6D+00, 2.1D-01, 9.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.250247 6 Li s 137 1.152839 7 Li dxz + 33 -1.050053 2 H s 123 0.977054 7 Li s + 138 -0.789661 7 Li dyy 102 -0.772681 6 Li s + 32 -0.699943 2 H s 95 -0.661041 6 Li px + 143 -0.627138 7 Li dxz 73 0.554263 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.133303D+00 + MO Center= -5.9D-01, -1.0D-01, -4.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.323870 7 Li s 65 2.195476 5 Li s + 131 1.085521 7 Li s 9 1.076061 1 Li pz + 73 -1.059777 5 Li s 7 -1.026650 1 Li px + 127 -0.970784 7 Li s 145 -0.966471 7 Li dyz + 84 0.904285 5 Li dxy 28 0.895673 1 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.133719D+00 + MO Center= -3.7D-01, 1.6D-01, -3.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.034260 2 H s 52 -1.033110 4 H s + 82 0.768701 5 Li dzz 135 -0.755658 7 Li dxx + 95 0.705289 6 Li px 97 -0.707450 6 Li pz + 86 0.629777 5 Li dyy 144 -0.608162 7 Li dyy + 137 0.581422 7 Li dxz 79 -0.573052 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.136254D+00 + MO Center= -3.8D-01, -5.7D-01, -6.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.867617 1 Li s 10 3.567640 1 Li s + 65 -1.737710 5 Li s 98 -1.610440 6 Li s + 123 -1.545306 7 Li s 69 -1.456855 5 Li s + 94 -1.462117 6 Li s 127 -1.378229 7 Li s + 27 -1.310692 1 Li dyy 84 -0.804511 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.147482D+00 + MO Center= 3.8D-01, -7.6D-01, 2.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.956722 6 Li s 53 -2.335747 4 H s + 33 -2.189367 2 H s 102 -1.939646 6 Li s + 98 1.695406 6 Li s 10 1.562090 1 Li s + 65 1.329509 5 Li s 131 1.268241 7 Li s + 123 1.233032 7 Li s 115 -1.201435 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.155222D+00 + MO Center= 1.8D-02, -1.5D-01, -5.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.320270 6 Li s 33 1.344756 2 H s + 65 1.212706 5 Li s 32 1.086851 2 H s + 112 -1.074358 6 Li dxx 115 -1.010976 6 Li dyy + 98 -1.002462 6 Li s 73 -0.955631 5 Li s + 82 -0.957188 5 Li dzz 14 0.903571 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.156326D+00 + MO Center= -1.4D-01, -5.6D-01, 5.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.966289 7 Li s 53 1.655759 4 H s + 52 1.420390 4 H s 65 -1.346566 5 Li s + 131 -1.249342 7 Li s 33 -1.217815 2 H s + 94 1.059451 6 Li s 32 -1.049857 2 H s + 127 0.998562 7 Li s 146 -0.917697 7 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.169899D+00 + MO Center= 3.2D-01, -1.4D+00, 3.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.929924 6 Li s 6 1.487073 1 Li s + 98 1.368774 6 Li s 117 -1.119370 6 Li dzz + 112 -1.111024 6 Li dxx 110 1.016109 6 Li dyz + 107 0.980099 6 Li dxy 26 -0.854676 1 Li dxz + 20 0.842658 1 Li dxz 69 -0.841371 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.176602D+00 + MO Center= -5.8D-01, -1.3D+00, -5.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.542077 6 Li s 6 1.005209 1 Li s + 112 -0.900672 6 Li dxx 117 -0.885890 6 Li dzz + 21 -0.851071 1 Li dyy 123 -0.844920 7 Li s + 65 -0.784954 5 Li s 108 0.780870 6 Li dxz + 22 -0.769818 1 Li dyz 115 -0.771255 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.193749D+00 + MO Center= 1.6D-01, -1.2D+00, -2.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.872341 1 Li s 94 -3.257198 6 Li s + 65 2.515438 5 Li s 27 -1.380772 1 Li dyy + 114 -1.342968 6 Li dxz 98 -1.318760 6 Li s + 108 1.296163 6 Li dxz 102 1.238600 6 Li s + 95 1.145437 6 Li px 26 1.053531 1 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.194610D+00 + MO Center= -5.9D-01, -1.3D+00, -4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.339080 7 Li s 6 2.006178 1 Li s + 94 -1.567748 6 Li s 33 -1.339624 2 H s + 32 0.967339 2 H s 53 0.938621 4 H s + 23 -0.891459 1 Li dzz 131 -0.854348 7 Li s + 19 -0.828860 1 Li dxy 141 -0.807705 7 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.200435D+00 + MO Center= 4.9D-01, -1.3D+00, 5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.268994 7 Li s 53 -1.215543 4 H s + 33 1.178620 2 H s 107 1.165692 6 Li dxy + 110 -1.171437 6 Li dyz 65 -1.020248 5 Li s + 73 -0.943211 5 Li s 131 0.930669 7 Li s + 144 -0.666427 7 Li dyy 146 -0.669333 7 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.209757D+00 + MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.088620 1 Li s 94 -1.731586 6 Li s + 98 -1.220949 6 Li s 32 -1.082594 2 H s + 52 -1.068147 4 H s 14 -0.980810 1 Li s + 19 0.913608 1 Li dxy 22 0.878421 1 Li dyz + 102 0.865384 6 Li s 115 0.790548 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.249525D+00 + MO Center= -5.9D-01, -9.9D-01, -5.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.854538 6 Li s 10 -2.212302 1 Li s + 20 1.483532 1 Li dxz 6 -1.435502 1 Li s + 69 1.359470 5 Li s 127 1.365212 7 Li s + 26 -1.062763 1 Li dxz 143 -0.922806 7 Li dxz + 85 -0.911687 5 Li dxz 115 -0.868194 6 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.283945D+00 + MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.167803 1 Li dyz 25 -1.149172 1 Li dxy + 22 -1.076573 1 Li dyz 19 1.056235 1 Li dxy + 65 1.023829 5 Li s 123 -0.946622 7 Li s + 9 0.846472 1 Li pz 7 -0.824722 1 Li px + 24 -0.618796 1 Li dxx 29 0.610978 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.316526D+00 + MO Center= 2.3D-01, 2.5D+00, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.047452 8 H s 41 6.017361 3 H s + 47 2.747883 3 H px 154 2.739130 8 H px + 49 2.723225 3 H pz 156 2.715302 8 H pz + 14 1.827000 1 Li s 102 -1.610185 6 Li s + 6 -1.415880 1 Li s 42 1.301256 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.382502D+00 + MO Center= 2.0D-01, -7.9D-01, 2.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.014725 7 Li s 65 2.938997 5 Li s + 98 -1.297480 6 Li s 146 -1.270727 7 Li dzz + 83 -1.239174 5 Li dxx 141 -1.108236 7 Li dxx + 88 -1.082988 5 Li dzz 144 -1.041480 7 Li dyy + 86 -1.018837 5 Li dyy 14 0.947384 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.448023D+00 + MO Center= 1.9D-01, -7.1D-01, 1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.080103 5 Li s 123 -8.955715 7 Li s + 83 -3.153766 5 Li dxx 86 -3.116940 5 Li dyy + 146 3.115536 7 Li dzz 144 3.074939 7 Li dyy + 88 -3.051295 5 Li dzz 141 3.011071 7 Li dxx + 80 -1.739318 5 Li dyy 138 1.726445 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.453762D+00 + MO Center= -4.1D-01, -1.9D-01, -4.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.747808 5 Li s 123 13.510665 7 Li s + 6 9.660762 1 Li s 94 5.177550 6 Li s + 88 -4.689259 5 Li dzz 86 -4.618045 5 Li dyy + 141 -4.607120 7 Li dxx 83 -4.563857 5 Li dxx + 144 -4.539036 7 Li dyy 146 -4.495245 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.479465D+00 + MO Center= -2.4D-01, -3.0D-02, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.704463 7 Li s 65 13.409249 5 Li s + 141 4.572707 7 Li dxx 144 4.517914 7 Li dyy + 88 -4.471498 5 Li dzz 86 -4.417193 5 Li dyy + 146 4.418732 7 Li dzz 83 -4.315703 5 Li dxx + 140 2.416436 7 Li dzz 77 -2.367466 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.528958D+00 + MO Center= 2.7D-01, -1.2D+00, 2.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.096543 6 Li s 6 11.270939 1 Li s + 65 -7.999878 5 Li s 123 -7.986481 7 Li s + 112 -6.282878 6 Li dxx 117 -6.284529 6 Li dzz + 115 -5.996350 6 Li dyy 27 -4.107481 1 Li dyy + 24 -3.880262 1 Li dxx 29 -3.892715 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.569545D+00 + MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.322326 1 Li s 94 -13.351992 6 Li s + 24 -6.616375 1 Li dxx 29 -6.608166 1 Li dzz + 27 -6.090554 1 Li dyy 112 5.225359 6 Li dxx + 117 5.211657 6 Li dzz 115 4.470851 6 Li dyy + 123 -3.714564 7 Li s 65 -3.679030 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.258084D+00 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.394262 1 Li s 131 -1.956778 7 Li s + 73 -1.937068 5 Li s 148 1.813554 8 H s + 149 -1.223095 8 H s 41 1.213348 3 H s + 147 -1.201077 8 H s 42 -1.193445 3 H s + 40 -1.047043 3 H s 43 0.806082 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.340417D+00 + MO Center= 2.3D-01, 2.8D+00, 2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.088538 6 Li s 41 3.722239 3 H s + 14 -3.472021 1 Li s 148 -3.489122 8 H s + 42 -2.230269 3 H s 149 2.014654 8 H s + 43 1.789794 3 H s 150 -1.618491 8 H s + 40 -1.183307 3 H s 147 1.026125 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.385393D+00 + MO Center= 1.8D-01, -1.1D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.136812 4 H s 32 3.068219 2 H s + 51 -2.042989 4 H s 31 -2.002894 2 H s + 53 -1.828820 4 H s 33 -1.804673 2 H s + 98 1.429811 6 Li s 50 1.183364 4 H s + 30 1.160010 2 H s 6 0.901230 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395009D+00 + MO Center= 1.7D-01, -1.2D+00, 2.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.438943 2 H s 52 -3.380127 4 H s + 31 -2.067863 2 H s 51 2.026712 4 H s + 33 -1.263615 2 H s 53 1.225464 4 H s + 30 1.184140 2 H s 50 -1.160234 4 H s + 97 -0.751413 6 Li pz 95 0.742528 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.193891D+00 + MO Center= 2.7D-01, 2.8D+00, 2.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.621719 8 H s 41 0.604625 3 H s + 14 0.579218 1 Li s 44 0.526050 3 H px + 46 0.521398 3 H pz 151 -0.523945 8 H px + 153 -0.519837 8 H pz 42 -0.456399 3 H s + 73 -0.418988 5 Li s 131 -0.419101 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.569663D+00 + MO Center= 2.9D-01, 2.7D+00, 3.0D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.865828 5 Li s 123 -0.845860 7 Li s + 153 0.621076 8 H pz 151 -0.614907 8 H px + 46 0.576387 3 H pz 44 -0.570946 3 H px + 156 -0.314591 8 H pz 154 0.312105 8 H px + 49 -0.300552 3 H pz 47 0.298497 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.604725D+00 + MO Center= 3.0D-01, 2.6D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.342242 7 Li s 65 1.310249 5 Li s + 152 0.898339 8 H py 45 0.764899 3 H py + 6 -0.639172 1 Li s 141 -0.555291 7 Li dxx + 88 -0.549013 5 Li dzz 146 -0.532843 7 Li dzz + 83 -0.517930 5 Li dxx 144 -0.488082 7 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.741173D+00 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.111984 2 H s 52 -1.108740 4 H s + 35 -0.743577 2 H py 55 0.742602 4 H py + 38 0.511707 2 H py 58 -0.509698 4 H py + 56 0.400576 4 H pz 34 -0.394214 2 H px + 68 0.333694 5 Li pz 124 -0.333503 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.768188D+00 + MO Center= 1.5D-01, -8.6D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.915212 6 Li s 32 0.867054 2 H s + 52 0.855304 4 H s 35 -0.724604 2 H py + 55 -0.723286 4 H py 10 -0.678836 1 Li s + 102 0.588576 6 Li s 38 0.507584 2 H py + 58 0.505210 4 H py 14 -0.475295 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.801860D+00 + MO Center= 2.5D-01, 2.7D+00, 2.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.660043 3 H pz 44 0.655287 3 H px + 153 0.621882 8 H pz 151 -0.617338 8 H px + 49 0.484870 3 H pz 47 -0.481264 3 H px + 156 -0.459687 8 H pz 154 0.456639 8 H px + 65 -0.250985 5 Li s 123 0.250255 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.813469D+00 + MO Center= 1.3D-01, -1.2D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.869631 2 H pz 54 -0.847495 4 H px + 39 -0.642503 2 H pz 57 0.625337 4 H px + 32 0.591942 2 H s 9 -0.577741 1 Li pz + 52 -0.573552 4 H s 7 0.552852 1 Li px + 24 0.323476 1 Li dxx 29 -0.318430 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.818852D+00 + MO Center= 2.3D-01, 2.5D+00, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.920486 3 H py 152 -0.827641 8 H py + 48 -0.694325 3 H py 102 -0.661767 6 Li s + 155 0.626935 8 H py 14 0.607704 1 Li s + 65 0.542304 5 Li s 123 0.530961 7 Li s + 98 0.411852 6 Li s 94 -0.387064 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.829224D+00 + MO Center= 1.6D-01, -1.0D+00, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.462316 1 Li s 14 -1.360424 1 Li s + 123 0.931216 7 Li s 65 0.924878 5 Li s + 52 -0.875884 4 H s 32 -0.856345 2 H s + 54 -0.798962 4 H px 36 -0.767659 2 H pz + 102 0.764605 6 Li s 57 0.616834 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.981301D+00 + MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.969589 5 Li s 123 -0.936759 7 Li s + 56 -0.815263 4 H pz 34 0.809100 2 H px + 59 0.753136 4 H pz 37 -0.747474 2 H px + 55 0.457057 4 H py 35 -0.454564 2 H py + 38 0.421215 2 H py 58 -0.421885 4 H py + + Vector 151 Occ=0.000000D+00 E= 4.000023D+00 + MO Center= 1.8D-01, -1.2D+00, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.866262 6 Li s 34 0.795363 2 H px + 56 0.792891 4 H pz 37 -0.733824 2 H px + 59 -0.729874 4 H pz 65 -0.593315 5 Li s + 123 -0.571562 7 Li s 6 0.494053 1 Li s + 115 -0.476475 6 Li dyy 102 -0.429330 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.296217D+00 + MO Center= -2.1D-01, -3.8D-01, -1.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.697807 7 Li s 65 2.648018 5 Li s + 94 2.287109 6 Li s 6 -1.884454 1 Li s + 118 -0.932135 7 Li s 60 -0.913338 5 Li s + 89 -0.750871 6 Li s 119 0.733090 7 Li s + 61 0.717549 5 Li s 141 -0.687297 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.317064D+00 + MO Center= -3.9D-01, 2.4D-01, -4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.298689 5 Li s 123 -3.284800 7 Li s + 60 -1.144053 5 Li s 118 1.142370 7 Li s + 61 0.899024 5 Li s 119 -0.899019 7 Li s + 88 -0.865386 5 Li dzz 73 0.857621 5 Li s + 131 -0.859703 7 Li s 141 0.859905 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.349997D+00 + MO Center= -7.1D-01, -9.8D-01, -7.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.523733 1 Li s 65 1.530728 5 Li s + 123 1.493928 7 Li s 1 -1.292629 1 Li s + 14 1.172412 1 Li s 2 1.052065 1 Li s + 27 -0.887009 1 Li dyy 24 -0.857402 1 Li dxx + 29 -0.857248 1 Li dzz 94 -0.857238 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.399743D+00 + MO Center= 4.9D-01, -1.4D+00, 4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.362087 6 Li s 6 2.225818 1 Li s + 89 -1.362634 6 Li s 90 1.153244 6 Li s + 106 -0.858656 6 Li dxx 111 -0.859403 6 Li dzz + 112 -0.851333 6 Li dxx 115 -0.849725 6 Li dyy + 117 -0.851048 6 Li dzz 109 -0.762521 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.990797D+00 + MO Center= 2.7D-01, 2.8D+00, 2.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.582261 8 H s 41 1.551636 3 H s + 102 -1.274349 6 Li s 14 1.239896 1 Li s + 47 0.945175 3 H px 49 0.936763 3 H pz + 154 0.941197 8 H px 156 0.933083 8 H pz + 44 -0.819104 3 H px 151 -0.817188 8 H px alpha - beta orbital overlaps @@ -87983,82 +137830,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.680 0.918 0.700 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.682 0.919 0.694 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.908 0.886 0.762 0.944 0.951 0.921 0.559 0.640 0.785 0.679 + overlap 0.905 0.888 0.769 0.946 0.953 0.923 0.578 0.635 0.786 0.656 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.640 0.605 0.855 0.767 0.663 0.749 0.517 0.752 0.833 0.949 + overlap 0.636 0.600 0.856 0.769 0.661 0.747 0.511 0.733 0.814 0.957 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 38 40 37 39 - overlap 0.914 0.946 0.911 0.942 0.827 0.869 0.770 0.814 0.909 0.932 + overlap 0.934 0.959 0.910 0.945 0.793 0.821 0.807 0.837 0.867 0.927 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 45 48 49 52 - overlap 0.969 0.919 0.826 0.936 0.858 0.831 0.640 0.671 0.854 0.889 + beta 41 42 43 44 46 45 47 48 49 52 + overlap 0.966 0.914 0.836 0.930 0.848 0.619 0.826 0.649 0.850 0.888 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 50 53 54 55 58 56 57 59 60 - overlap 0.654 0.838 0.735 0.878 0.856 0.844 0.851 0.811 0.824 0.925 + overlap 0.655 0.833 0.727 0.862 0.818 0.801 0.808 0.847 0.860 0.917 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 70 70 - overlap 0.880 0.967 0.877 0.962 0.980 0.983 0.956 0.963 0.683 0.698 + beta 61 62 63 64 66 65 67 68 70 69 + overlap 0.855 0.965 0.854 0.961 0.977 0.981 0.953 0.960 0.739 0.761 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.931 0.994 0.985 0.993 0.943 0.921 0.872 0.973 0.821 0.846 + overlap 0.926 0.994 0.985 0.993 0.952 0.930 0.895 0.974 0.842 0.848 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 84 86 89 88 86 90 - overlap 0.947 0.886 0.879 0.967 0.907 0.681 0.760 0.956 0.674 0.964 + overlap 0.949 0.889 0.908 0.962 0.939 0.712 0.721 0.954 0.645 0.960 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 99 101 - overlap 0.962 0.771 0.786 0.995 0.990 0.990 0.997 0.984 0.992 0.992 + beta 91 93 92 94 96 95 97 98 99 101 + overlap 0.964 0.816 0.825 0.996 0.943 0.941 0.997 0.987 0.993 0.991 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.983 0.998 0.998 0.998 0.998 0.997 0.995 0.995 0.995 0.998 + overlap 0.986 0.998 0.998 0.998 0.998 0.996 0.995 0.995 0.995 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 114 116 119 118 121 122 - overlap 0.997 0.926 0.951 0.673 0.588 0.877 0.790 0.662 0.613 0.639 + beta 111 112 113 115 114 116 119 118 121 122 + overlap 0.997 0.931 0.961 0.784 0.799 0.942 0.815 0.681 0.608 0.751 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 123 123 124 126 125 127 128 130 129 - overlap 0.626 0.606 0.657 0.710 0.893 0.930 0.909 0.971 0.998 0.995 + overlap 0.721 0.551 0.702 0.690 0.756 0.785 0.904 0.970 0.998 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.989 0.984 0.989 0.934 0.949 0.997 0.996 1.000 1.000 + overlap 0.996 0.981 0.982 0.980 0.932 0.948 0.996 0.996 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 0.999 0.999 0.999 0.999 0.988 0.988 0.852 0.852 1.000 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 0.999 0.999 0.999 0.999 0.999 0.996 1.000 0.996 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.998 1.000 0.994 0.992 1.000 + overlap 1.000 0.998 1.000 0.995 0.993 1.000 -------------------------- Expectation value of S2: @@ -88068,13 +137915,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.29687549 y = -0.83683357 z = -0.29981295 + x = -0.29707789 y = -0.84005851 z = -0.30011027 moments of inertia (a.u.) ------------------ - 421.364604681894 10.118227752209 128.101944878744 - 10.118227752209 514.590449695850 11.349547765989 - 128.101944878744 11.349547765989 415.921437267170 + 421.121618277280 10.075394475256 127.120891548756 + 10.075394475256 513.485713806501 11.334428653619 + 127.120891548756 11.334428653619 415.651409634085 Multipole analysis of the density --------------------------------- @@ -88083,20 +137930,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.593001 3.178271 0.555436 -3.140706 - 1 0 1 0 -0.689732 3.626337 3.732732 -8.048801 - 1 0 0 1 0.595106 3.194708 0.567197 -3.166799 + 1 1 0 0 0.607656 3.192775 0.557750 -3.142868 + 1 0 1 0 -0.715126 3.642193 3.725938 -8.083256 + 1 0 0 1 0.610177 3.210879 0.569273 -3.169975 - 2 2 0 0 -1.759884 -67.548095 -49.839928 115.628139 - 2 1 1 0 0.005491 -0.613605 -0.684180 1.303276 - 2 1 0 1 -11.342479 21.817358 24.466082 -57.625919 - 2 0 2 0 -8.599832 -65.333329 -58.665091 115.398587 - 2 0 1 1 -0.071055 -0.426706 -0.558634 0.914284 - 2 0 0 2 -1.379067 -68.676561 -50.799118 118.096612 + 2 2 0 0 -1.862454 -67.501927 -49.628302 115.267774 + 2 1 1 0 -0.083042 -0.729224 -0.714464 1.360647 + 2 1 0 1 -11.322688 21.554029 24.193735 -57.070452 + 2 0 2 0 -8.343591 -65.068198 -58.340408 115.065015 + 2 0 1 1 -0.156502 -0.531273 -0.580214 0.954985 + 2 0 0 2 -1.485056 -68.642105 -50.586831 117.743879 Line search: - step= 1.00 grad=-4.6D-04 hess= 2.2D-05 energy= -29.701133 mode=restrict - new step= 4.00 predicted energy= -29.702186 + step= 1.00 grad=-4.3D-04 hess= 1.6D-05 energy= -29.700793 mode=restrict + new step= 4.00 predicted energy= -29.701843 -------- Step 20 @@ -88110,14 +137957,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.09048962 -1.45267697 -1.08365725 - 2 h 1.0000 -0.94280012 -1.21586505 1.29617958 - 3 h 1.0000 -0.01217901 2.87230207 0.00207404 - 4 h 1.0000 1.28793842 -1.20464307 -0.96395944 - 5 li 3.0000 1.49014515 0.23133954 -2.38697210 - 6 li 3.0000 1.06688777 -1.56502863 1.04302385 - 7 li 3.0000 -2.35658025 0.21020651 1.53028893 - 8 h 1.0000 0.58182417 2.83455771 0.59198185 + 1 li 3.0000 -1.08991089 -1.48579495 -1.08338654 + 2 h 1.0000 -0.92210397 -1.17530711 1.27471134 + 3 h 1.0000 -0.00866177 2.85638851 0.00526584 + 4 h 1.0000 1.26645900 -1.16360724 -0.94181872 + 5 li 3.0000 1.48315184 0.23616862 -2.39745315 + 6 li 3.0000 1.07220209 -1.58304760 1.04842021 + 7 li 3.0000 -2.36635359 0.21454159 1.52363423 + 8 h 1.0000 0.58996379 2.81085028 0.59958626 Atomic Mass ----------- @@ -88126,13 +137973,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.1071637867 + Effective nuclear repulsion energy (a.u.) 17.1000129905 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.3170878083 -8.3944028413 -3.3366393806 + -3.3581840648 -8.5530369614 -3.3799847137 NWChem DFT Module @@ -88166,9 +138013,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -88192,7 +138039,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -88204,1956 +138051,3178 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1499.5 - Time prior to 1st pass: 1499.5 + Time after variat. SCF: 102.9 + Time prior to 1st pass: 103.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7021239465 -4.68D+01 6.07D-04 4.75D-05 1503.6 - 1.57D-04 3.66D-05 - d= 0,ls=0.0,diis 2 -29.7021859769 -6.20D-05 1.16D-04 6.07D-06 1507.6 - 5.69D-05 5.25D-06 - d= 0,ls=0.0,diis 3 -29.7021904558 -4.48D-06 9.89D-05 1.99D-06 1511.6 - 1.11D-05 1.82D-06 - d= 0,ls=0.0,diis 4 -29.7021925201 -2.06D-06 4.75D-05 1.57D-07 1515.6 - 5.46D-06 8.03D-08 - d= 0,ls=0.0,diis 5 -29.7021923185 2.02D-07 2.70D-05 2.26D-07 1519.6 - 2.91D-06 9.54D-08 - d= 0,ls=0.0,diis 6 -29.7021928557 -5.37D-07 7.10D-06 1.10D-08 1523.6 - 1.33D-06 5.60D-09 + d= 0,ls=0.0,diis 1 -29.7017864261 -4.68D+01 4.49D-04 4.31D-05 103.2 + 1.57D-04 3.38D-05 + d= 0,ls=0.0,diis 2 -29.7018449855 -5.86D-05 1.45D-04 5.39D-06 103.4 + 5.96D-05 4.74D-06 + d= 0,ls=0.0,diis 3 -29.7018489308 -3.95D-06 4.41D-05 2.03D-06 103.7 + 1.11D-05 1.94D-06 + d= 0,ls=0.0,diis 4 -29.7018514008 -2.47D-06 3.77D-05 1.33D-07 103.9 + 4.66D-06 6.85D-08 + d= 0,ls=0.0,diis 5 -29.7018512290 1.72D-07 2.61D-05 1.83D-07 104.1 + 2.62D-06 7.94D-08 + d= 0,ls=0.0,diis 6 -29.7018516678 -4.39D-07 6.85D-06 1.17D-08 104.3 + 1.02D-06 5.95D-09 - Total DFT energy = -29.702192855662 - One electron energy = -72.941046339461 - Coulomb energy = 31.966906555822 - Exchange-Corr. energy = -5.835216858766 - Nuclear repulsion energy = 17.107163786743 + Total DFT energy = -29.701851667792 + One electron energy = -72.935807557413 + Coulomb energy = 31.967972645015 + Exchange-Corr. energy = -5.834029745847 + Nuclear repulsion energy = 17.100012990454 - Numeric. integr. density = 15.000007777496 + Numeric. integr. density = 15.000009300986 - Total iterative time = 24.2s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782737D+00 - MO Center= 1.5D+00, 2.3D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782234D+00 + MO Center= 1.5D+00, 2.4D-01, -2.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587278 5 Li s 61 0.435904 5 Li s + 60 0.587300 5 Li s 61 0.435911 5 Li s + 65 0.091128 5 Li s 86 -0.036696 5 Li dyy + 83 -0.036463 5 Li dxx 88 -0.036420 5 Li dzz + 131 0.035673 7 Li s 73 -0.026286 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782650D+00 - MO Center= -2.4D+00, 2.1D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.782132D+00 + MO Center= -2.4D+00, 2.2D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587260 7 Li s 119 0.435949 7 Li s + 118 0.587279 7 Li s 119 0.435958 7 Li s + 123 0.090652 7 Li s 144 -0.036600 7 Li dyy + 73 0.036216 5 Li s 141 -0.036309 7 Li dxx + 146 -0.036378 7 Li dzz 131 -0.027109 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762952D+00 + Vector 3 Occ=1.000000D+00 E=-1.762569D+00 MO Center= 1.1D+00, -1.6D+00, 1.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586572 6 Li s 90 0.434592 6 Li s + 89 0.586552 6 Li s 90 0.434642 6 Li s + 94 0.084984 6 Li s 112 -0.039907 6 Li dxx + 117 -0.039880 6 Li dzz 115 -0.035541 6 Li dyy + 1 0.028453 1 Li s 102 -0.025901 6 Li s + 98 0.025569 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.761153D+00 + Vector 4 Occ=1.000000D+00 E=-1.760820D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587418 1 Li s 2 0.431344 1 Li s + 1 0.587415 1 Li s 2 0.431270 1 Li s + 6 0.107857 1 Li s 24 -0.047137 1 Li dxx + 29 -0.047120 1 Li dzz 27 -0.044740 1 Li dyy + 10 0.043513 1 Li s 89 -0.028843 6 Li s + 14 -0.027760 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.769684D-01 - MO Center= 2.8D-01, 2.8D+00, 2.9D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.758507D-01 + MO Center= 2.9D-01, 2.8D+00, 3.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245901 8 H s 41 0.244338 3 H s - 42 0.201654 3 H s 149 0.186889 8 H s - 40 0.181678 3 H s 147 0.181481 8 H s + 148 0.246250 8 H s 41 0.244911 3 H s + 42 0.202329 3 H s 149 0.187376 8 H s + 40 0.181146 3 H s 147 0.180927 8 H s + 14 -0.142504 1 Li s 73 0.089772 5 Li s + 131 0.090101 7 Li s 43 -0.041326 3 H s - Vector 6 Occ=1.000000D+00 E=-2.898889D-01 - MO Center= 8.1D-02, -1.1D+00, 9.0D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900669D-01 + MO Center= 8.1D-02, -1.1D+00, 9.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242433 2 H s 52 0.240411 4 H s - 94 0.230577 6 Li s 6 0.192164 1 Li s - 31 0.167981 2 H s 51 0.166701 4 H s + 32 0.248720 2 H s 52 0.246506 4 H s + 94 0.229845 6 Li s 6 0.193270 1 Li s + 31 0.168392 2 H s 51 0.166967 4 H s + 123 0.116830 7 Li s 65 0.115869 5 Li s + 30 0.112807 2 H s 50 0.111840 4 H s - Vector 7 Occ=1.000000D+00 E=-2.604072D-01 + Vector 7 Occ=1.000000D+00 E=-2.591037D-01 MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.294829 2 H s 52 -0.296302 4 H s - 51 -0.189106 4 H s 31 0.188135 2 H s - 65 -0.151509 5 Li s 123 0.150359 7 Li s + 52 -0.302010 4 H s 32 0.300256 2 H s + 51 -0.189217 4 H s 31 0.188146 2 H s + 65 -0.149526 5 Li s 123 0.148305 7 Li s + 50 -0.124413 4 H s 30 0.123687 2 H s + 61 0.058262 5 Li s 119 -0.058276 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.662050D-01 - MO Center= -1.3D+00, -1.4D-02, -1.3D+00, r^2= 8.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.653611D-01 + MO Center= -1.3D+00, -4.6D-02, -1.3D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577631 1 Li s 102 -0.517187 6 Li s - 10 0.457770 1 Li s 6 0.211507 1 Li s - 65 0.205338 5 Li s 123 0.201967 7 Li s - 98 -0.190718 6 Li s + 14 0.593268 1 Li s 102 -0.528404 6 Li s + 10 0.454322 1 Li s 6 0.209204 1 Li s + 65 0.205926 5 Li s 123 0.202228 7 Li s + 98 -0.191729 6 Li s 94 -0.140274 6 Li s + 66 -0.138687 5 Li px 126 -0.136166 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.422498D-01 - MO Center= -1.0D+00, 6.7D-01, -1.0D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.419068D-01 + MO Center= -1.0D+00, 6.5D-01, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.466097 5 Li s 131 -0.466159 7 Li s - 69 0.411843 5 Li s 127 -0.413718 7 Li s - 65 0.304949 5 Li s 123 -0.303751 7 Li s - 33 0.150455 2 H s + 73 0.458555 5 Li s 131 -0.458766 7 Li s + 69 0.412043 5 Li s 127 -0.414065 7 Li s + 65 0.303920 5 Li s 123 -0.302841 7 Li s + 33 0.159167 2 H s 53 -0.157391 4 H s + 124 0.149915 7 Li px 68 -0.147876 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.309096D-01 - MO Center= 4.2D-01, 2.7D-01, 4.5D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.304602D-01 + MO Center= 3.9D-01, 2.4D-01, 4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.765982 6 Li s 14 -0.464587 1 Li s - 127 0.356943 7 Li s 69 0.352777 5 Li s - 6 -0.251125 1 Li s 94 0.197651 6 Li s - 130 0.189649 7 Li pz 70 0.186422 5 Li px - 43 -0.184231 3 H s 65 0.176859 5 Li s + 102 0.765590 6 Li s 14 -0.487593 1 Li s + 127 0.363374 7 Li s 69 0.358723 5 Li s + 6 -0.245000 1 Li s 94 0.204584 6 Li s + 130 0.187881 7 Li pz 70 0.184353 5 Li px + 65 0.176639 5 Li s 43 -0.175589 3 H s - Vector 11 Occ=0.000000D+00 E=-1.213012D-01 - MO Center= -2.2D-01, -2.6D+00, -2.4D-01, r^2= 1.4D+01 + Vector 11 Occ=0.000000D+00 E=-1.220782D-01 + MO Center= -1.3D-01, -2.7D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.708368 1 Li s 73 -0.909599 5 Li s - 131 -0.901250 7 Li s 98 0.452551 6 Li s - 102 0.444210 6 Li s 33 -0.239720 2 H s - 53 -0.238651 4 H s 16 0.228279 1 Li py - 10 0.203668 1 Li s 12 -0.186722 1 Li py + 14 1.611538 1 Li s 73 -0.890984 5 Li s + 131 -0.883527 7 Li s 98 0.521248 6 Li s + 102 0.488362 6 Li s 33 -0.274843 2 H s + 53 -0.274529 4 H s 16 0.221168 1 Li py + 10 0.202231 1 Li s 12 -0.177075 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.125527D-01 + Vector 12 Occ=0.000000D+00 E=-1.119495D-01 MO Center= 3.6D-01, 1.5D-01, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.264787 7 Li s 73 1.249373 5 Li s - 53 -0.408750 4 H s 33 0.405804 2 H s - 70 0.335915 5 Li px 130 -0.334124 7 Li pz - 17 0.317889 1 Li pz 15 -0.311749 1 Li px - 127 -0.283724 7 Li s 69 0.280127 5 Li s + 131 -1.292607 7 Li s 73 1.279395 5 Li s + 53 -0.422744 4 H s 33 0.420475 2 H s + 70 0.332119 5 Li px 130 -0.330215 7 Li pz + 17 0.322727 1 Li pz 15 -0.315992 1 Li px + 127 -0.286673 7 Li s 69 0.283273 5 Li s - Vector 13 Occ=0.000000D+00 E=-1.105540D-01 - MO Center= 8.1D-01, -6.0D-01, 7.9D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.095243D-01 + MO Center= 7.6D-01, -6.7D-01, 7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.481243 6 Li s 14 -1.400099 1 Li s - 73 -0.528115 5 Li s 131 -0.521542 7 Li s - 10 0.313598 1 Li s 103 -0.301524 6 Li px - 105 -0.295389 6 Li pz 99 0.285000 6 Li px - 101 0.283499 6 Li pz 15 -0.272373 1 Li px + 102 2.491298 6 Li s 14 -1.555488 1 Li s + 73 -0.462058 5 Li s 131 -0.458491 7 Li s + 10 0.308319 1 Li s 99 0.304822 6 Li px + 101 0.302652 6 Li pz 103 -0.300000 6 Li px + 105 -0.293920 6 Li pz 15 -0.291675 1 Li px - Vector 14 Occ=0.000000D+00 E=-9.678131D-02 - MO Center= 6.8D-01, -3.3D-01, 6.5D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.704495D-02 + MO Center= 6.3D-01, -3.3D-01, 6.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.656813 1 Li s 102 -1.928781 6 Li s - 150 -0.982874 8 H s 43 0.861440 3 H s - 104 -0.482378 6 Li py 73 -0.467395 5 Li s - 100 -0.458389 6 Li py 131 -0.440980 7 Li s - 15 0.402924 1 Li px 17 0.393172 1 Li pz + 14 2.485436 1 Li s 102 -1.856467 6 Li s + 150 -0.949854 8 H s 43 0.836563 3 H s + 104 -0.472881 6 Li py 100 -0.450163 6 Li py + 98 0.443414 6 Li s 73 -0.425229 5 Li s + 131 -0.397764 7 Li s 15 0.383035 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.224396D-02 - MO Center= -3.2D-01, -1.3D+00, -3.0D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.221246D-02 + MO Center= -2.8D-01, -1.4D+00, -2.6D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.527340 7 Li s 73 0.516046 5 Li s - 129 0.421021 7 Li py 71 -0.413888 5 Li py - 33 0.349294 2 H s 53 -0.343775 4 H s - 101 -0.325089 6 Li pz 99 0.323457 6 Li px - 127 0.295847 7 Li s 69 -0.294118 5 Li s + 131 -0.497520 7 Li s 73 0.487010 5 Li s + 129 0.414516 7 Li py 71 -0.407173 5 Li py + 33 0.382687 2 H s 53 -0.377707 4 H s + 101 -0.349498 6 Li pz 99 0.347009 6 Li px + 127 0.292771 7 Li s 69 -0.291098 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.641020D-02 - MO Center= 4.3D-02, 1.6D+00, 6.1D-02, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-8.625506D-02 + MO Center= 4.4D-02, 1.6D+00, 6.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.472919 1 Li s 131 -1.045223 7 Li s - 73 -1.033764 5 Li s 150 -0.802891 8 H s - 10 -0.747320 1 Li s 127 0.638284 7 Li s - 69 0.632256 5 Li s 43 0.560638 3 H s - 16 0.534301 1 Li py 129 -0.472011 7 Li py + 14 1.293879 1 Li s 131 -1.002125 7 Li s + 73 -0.990090 5 Li s 10 -0.805780 1 Li s + 150 -0.787321 8 H s 127 0.642901 7 Li s + 69 0.636311 5 Li s 43 0.547132 3 H s + 16 0.524481 1 Li py 129 -0.468427 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.722583D-02 - MO Center= -7.1D-01, -5.4D-01, -7.1D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.673530D-02 + MO Center= -6.9D-01, -5.4D-01, -7.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.654498 1 Li s 131 -1.982792 7 Li s - 73 -1.955169 5 Li s 33 -1.200296 2 H s - 53 -1.202060 4 H s 127 0.785290 7 Li s - 69 0.774577 5 Li s 10 0.644049 1 Li s - 128 0.619858 7 Li px 72 0.613688 5 Li pz + 14 3.438054 1 Li s 131 -1.897089 7 Li s + 73 -1.866009 5 Li s 33 -1.233225 2 H s + 53 -1.237184 4 H s 127 0.792955 7 Li s + 69 0.781896 5 Li s 128 0.628912 7 Li px + 72 0.623722 5 Li pz 134 0.600835 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.341499D-02 - MO Center= -6.0D-01, -1.4D+00, -9.6D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.318581D-02 + MO Center= -8.3D-01, -1.4D+00, -9.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.262735 1 Li s 102 -5.359463 6 Li s - 131 -3.029018 7 Li s 73 -2.864558 5 Li s - 98 1.014139 6 Li s 105 0.929868 6 Li pz - 17 0.915873 1 Li pz 15 0.849519 1 Li px - 150 -0.773589 8 H s 103 0.748130 6 Li px + 14 11.663322 1 Li s 102 -5.774712 6 Li s + 131 -2.958402 7 Li s 73 -2.864749 5 Li s + 17 0.929910 1 Li pz 105 0.930646 6 Li pz + 15 0.905438 1 Li px 98 0.909126 6 Li s + 103 0.861945 6 Li px 150 -0.843198 8 H s - Vector 19 Occ=0.000000D+00 E=-7.334959D-02 - MO Center= 2.1D-01, -5.9D-01, 5.8D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.302643D-02 + MO Center= 3.1D-01, -5.8D-01, 4.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.910143 1 Li s 53 -1.473697 4 H s - 33 1.363262 2 H s 102 -0.946318 6 Li s - 73 -0.932183 5 Li s 69 0.786149 5 Li s - 103 0.719578 6 Li px 127 -0.713946 7 Li s - 72 0.707246 5 Li pz 101 -0.674587 6 Li pz + 53 -1.469475 4 H s 33 1.429756 2 H s + 14 0.792953 1 Li s 69 0.774098 5 Li s + 127 -0.756250 7 Li s 73 -0.743271 5 Li s + 72 0.694355 5 Li pz 103 0.672723 6 Li px + 101 -0.667823 6 Li pz 128 -0.660362 7 Li px - Vector 20 Occ=0.000000D+00 E=-7.067961D-02 - MO Center= -9.4D-01, 5.3D-01, -9.6D-01, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.058657D-02 + MO Center= -9.0D-01, 4.0D-01, -9.4D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.318345 6 Li s 73 -3.033336 5 Li s - 131 -3.025790 7 Li s 98 1.168215 6 Li s - 104 1.094397 6 Li py 43 -1.026895 3 H s - 150 0.934185 8 H s 14 -0.766552 1 Li s - 103 -0.688196 6 Li px 105 -0.686822 6 Li pz + 102 4.769370 6 Li s 73 -3.165799 5 Li s + 131 -3.158081 7 Li s 98 1.202337 6 Li s + 104 1.012388 6 Li py 43 -0.995915 3 H s + 150 0.873765 8 H s 103 -0.625092 6 Li px + 105 -0.627917 6 Li pz 69 0.564399 5 Li s - Vector 21 Occ=0.000000D+00 E=-6.676846D-02 - MO Center= -3.3D-01, -1.8D+00, -3.0D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.681088D-02 + MO Center= -2.4D-01, -1.8D+00, -2.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.864824 6 Li s 14 3.741196 1 Li s - 10 1.440138 1 Li s 16 1.211352 1 Li py - 104 -1.176767 6 Li py 150 -0.770619 8 H s - 134 0.756357 7 Li pz 74 0.735659 5 Li px - 43 0.676542 3 H s 70 0.606765 5 Li px + 102 4.021830 6 Li s 14 -3.179724 1 Li s + 10 -1.441434 1 Li s 104 1.226147 6 Li py + 16 -1.190190 1 Li py 150 0.821408 8 H s + 43 -0.739335 3 H s 134 -0.697027 7 Li pz + 74 -0.680701 5 Li px 70 -0.625377 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.559592D-02 - MO Center= -1.6D+00, 1.9D+00, -1.6D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.540630D-02 + MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.490908 5 Li s 131 1.432086 7 Li s - 69 1.408789 5 Li s 127 -1.409875 7 Li s - 74 0.675768 5 Li px 134 -0.632290 7 Li pz - 133 0.571009 7 Li py 75 -0.553735 5 Li py - 129 0.483075 7 Li py 71 -0.467985 5 Li py + 73 -1.534520 5 Li s 131 1.485731 7 Li s + 69 1.408693 5 Li s 127 -1.410424 7 Li s + 74 0.669572 5 Li px 134 -0.630389 7 Li pz + 133 0.551210 7 Li py 75 -0.535988 5 Li py + 129 0.483572 7 Li py 71 -0.469821 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.311037D-02 - MO Center= 4.9D-01, 4.0D-01, 5.1D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.311072D-02 + MO Center= 4.5D-01, 3.6D-01, 4.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.555122 6 Li px 105 -1.560977 6 Li pz - 17 1.388631 1 Li pz 15 -1.344012 1 Li px - 76 -1.164114 5 Li pz 132 1.148396 7 Li px - 134 1.001913 7 Li pz 74 -0.975145 5 Li px - 73 -0.899244 5 Li s 99 0.830838 6 Li px + 103 1.538701 6 Li px 105 -1.542405 6 Li pz + 17 1.334513 1 Li pz 15 -1.291188 1 Li px + 76 -1.188434 5 Li pz 132 1.173589 7 Li px + 73 -1.083245 5 Li s 134 0.934826 7 Li pz + 131 0.926763 7 Li s 74 -0.908240 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.135737D-02 - MO Center= 5.4D-01, 9.8D-01, 5.4D-01, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-6.099970D-02 + MO Center= 7.0D-01, 9.1D-01, 7.0D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.116139 1 Li s 73 -7.394955 5 Li s - 131 -7.421141 7 Li s 10 4.140857 1 Li s - 132 -1.770121 7 Li px 76 -1.749647 5 Li pz - 127 -1.479417 7 Li s 134 1.484640 7 Li pz - 69 -1.466136 5 Li s 74 1.472474 5 Li px + 14 14.812983 1 Li s 73 -7.262969 5 Li s + 131 -7.284401 7 Li s 10 4.153641 1 Li s + 132 -1.738192 7 Li px 76 -1.715353 5 Li pz + 127 -1.436324 7 Li s 134 1.431627 7 Li pz + 69 -1.419895 5 Li s 74 1.420298 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.802532D-02 - MO Center= 1.2D+00, -1.5D+00, 1.2D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.768818D-02 + MO Center= 9.9D-01, -1.6D+00, 9.7D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.049725 1 Li s 102 -3.386127 6 Li s - 98 -2.648484 6 Li s 73 -1.863253 5 Li s - 131 -1.829760 7 Li s 103 1.244929 6 Li px - 105 1.242585 6 Li pz 33 1.161629 2 H s - 53 1.164638 4 H s 99 0.869768 6 Li px + 14 5.356598 1 Li s 98 -2.715244 6 Li s + 102 -2.687367 6 Li s 73 -1.405064 5 Li s + 131 -1.359726 7 Li s 33 1.300867 2 H s + 53 1.306357 4 H s 103 1.074350 6 Li px + 105 1.066133 6 Li pz 99 0.896820 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.550151D-02 + Vector 26 Occ=0.000000D+00 E=-5.535516D-02 MO Center= -1.0D+00, -2.3D+00, -1.1D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.379040 1 Li px 17 -3.247454 1 Li pz - 131 2.657557 7 Li s 73 -2.162382 5 Li s - 105 1.530901 6 Li pz 103 -1.310237 6 Li px - 76 0.871586 5 Li pz 132 -0.791373 7 Li px - 102 -0.686461 6 Li s 72 0.602738 5 Li pz + 15 3.453850 1 Li px 17 -3.293515 1 Li pz + 131 3.210132 7 Li s 73 -2.630370 5 Li s + 105 1.465367 6 Li pz 103 -1.211945 6 Li px + 102 -0.798158 6 Li s 76 0.773488 5 Li pz + 132 -0.678459 7 Li px 72 0.570714 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.462521D-02 - MO Center= -1.2D+00, -1.6D-01, -1.1D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.462214D-02 + MO Center= -1.2D+00, -1.7D-01, -1.1D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.788607 6 Li s 14 -8.172413 1 Li s - 73 -7.319151 5 Li s 131 -7.176990 7 Li s - 103 -3.563098 6 Li px 105 -3.392171 6 Li pz - 17 -3.158832 1 Li pz 15 -2.960016 1 Li px - 16 2.404242 1 Li py 43 -2.296310 3 H s + 102 21.817490 6 Li s 14 -7.421270 1 Li s + 73 -7.253209 5 Li s 131 -7.037983 7 Li s + 103 -3.418489 6 Li px 105 -3.237313 6 Li pz + 17 -3.081747 1 Li pz 15 -2.830131 1 Li px + 16 2.395698 1 Li py 43 -2.286232 3 H s - Vector 28 Occ=0.000000D+00 E=-5.092966D-02 - MO Center= 4.4D-01, -1.7D+00, 4.2D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.102662D-02 + MO Center= 3.4D-01, -1.6D+00, 3.2D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.228545 6 Li s 131 -2.287686 7 Li s - 73 -2.263947 5 Li s 16 1.729148 1 Li py - 104 1.542314 6 Li py 150 -0.994978 8 H s - 14 0.909794 1 Li s 103 -0.910618 6 Li px - 105 -0.896236 6 Li pz 75 -0.806207 5 Li py + 102 4.316237 6 Li s 131 -2.350478 7 Li s + 73 -2.300591 5 Li s 16 1.730535 1 Li py + 104 1.488266 6 Li py 150 -1.019711 8 H s + 14 0.926360 1 Li s 103 -0.861276 6 Li px + 105 -0.846122 6 Li pz 15 -0.789053 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.724795D-02 - MO Center= -1.7D+00, -1.4D+00, -1.6D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.725736D-02 + MO Center= -1.6D+00, -1.4D+00, -1.6D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.606619 1 Li s 131 -7.702745 7 Li s - 73 -7.661298 5 Li s 102 4.423410 6 Li s - 16 2.928703 1 Li py 15 2.426248 1 Li px - 17 2.405144 1 Li pz 76 -1.949499 5 Li pz - 132 -1.957707 7 Li px 33 -1.160219 2 H s + 14 10.499330 1 Li s 73 -7.173980 5 Li s + 131 -7.205654 7 Li s 102 4.529007 6 Li s + 16 2.777823 1 Li py 15 2.314441 1 Li px + 17 2.291339 1 Li pz 76 -1.898888 5 Li pz + 132 -1.905963 7 Li px 33 -1.246850 2 H s - Vector 30 Occ=0.000000D+00 E=-4.644130D-02 - MO Center= -1.6D-01, -1.2D+00, -1.6D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.622432D-02 + MO Center= -8.9D-02, -1.3D+00, -9.9D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.860560 5 Li s 131 -1.840406 7 Li s - 134 1.302219 7 Li pz 74 -1.280685 5 Li px - 76 1.137430 5 Li pz 132 -1.091659 7 Li px - 133 -1.068383 7 Li py 75 1.048014 5 Li py - 127 0.667259 7 Li s 69 -0.663522 5 Li s + 133 -1.206385 7 Li py 75 1.191123 5 Li py + 134 1.098668 7 Li pz 74 -1.078398 5 Li px + 76 0.979016 5 Li pz 132 -0.942821 7 Li px + 131 -0.837796 7 Li s 73 0.826715 5 Li s + 17 -0.744307 1 Li pz 127 0.733206 7 Li s - Vector 31 Occ=0.000000D+00 E=-4.019973D-02 - MO Center= -4.8D-01, -1.1D+00, -4.7D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-4.006606D-02 + MO Center= -5.0D-01, -1.0D+00, -4.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.601242 7 Li s 73 23.989018 5 Li s - 17 7.647158 1 Li pz 15 -7.551560 1 Li px - 134 4.396822 7 Li pz 74 -4.271137 5 Li px - 133 3.787498 7 Li py 75 -3.717391 5 Li py - 127 -2.980892 7 Li s 69 2.962262 5 Li s + 131 -24.172359 7 Li s 73 23.609583 5 Li s + 17 7.407999 1 Li pz 15 -7.320196 1 Li px + 134 4.367338 7 Li pz 74 -4.249434 5 Li px + 133 3.751295 7 Li py 75 -3.687138 5 Li py + 127 -3.003159 7 Li s 69 2.983827 5 Li s - Vector 32 Occ=0.000000D+00 E=-3.886903D-02 - MO Center= 3.7D-01, -7.2D-01, 3.4D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.854244D-02 + MO Center= 3.0D-01, -6.2D-01, 2.7D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.734285 1 Li s 73 -20.537312 5 Li s - 131 -19.641032 7 Li s 102 18.209333 6 Li s - 76 -3.387905 5 Li pz 75 3.344303 5 Li py - 132 -3.266091 7 Li px 133 3.175887 7 Li py - 74 3.005356 5 Li px 16 2.982209 1 Li py + 14 23.398692 1 Li s 73 -19.902199 5 Li s + 131 -19.066748 7 Li s 102 16.311069 6 Li s + 75 3.329029 5 Li py 76 -3.272475 5 Li pz + 133 3.170392 7 Li py 132 -3.152039 7 Li px + 16 2.994407 1 Li py 74 2.932650 5 Li px - Vector 33 Occ=0.000000D+00 E=-3.316901D-02 - MO Center= -1.0D+00, -7.3D-01, -1.0D+00, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.270772D-02 + MO Center= -1.1D+00, -7.4D-01, -1.1D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.473638 1 Li s 102 -22.993066 6 Li s - 131 -9.888964 7 Li s 73 -9.631356 5 Li s - 16 6.191149 1 Li py 74 3.862853 5 Li px - 134 3.866058 7 Li pz 17 3.694196 1 Li pz - 15 3.673293 1 Li px 104 -2.928740 6 Li py + 14 42.304463 1 Li s 102 -21.971019 6 Li s + 131 -9.830384 7 Li s 73 -9.533265 5 Li s + 16 6.191223 1 Li py 74 3.763916 5 Li px + 134 3.774650 7 Li pz 17 3.586424 1 Li pz + 15 3.556260 1 Li px 104 -2.837135 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.101787D-02 + Vector 34 Occ=0.000000D+00 E=-3.083119D-02 MO Center= 1.5D+00, -2.0D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.535636 6 Li pz 103 4.504721 6 Li px - 131 3.851813 7 Li s 73 -3.770226 5 Li s - 134 2.236188 7 Li pz 74 -2.220036 5 Li px - 132 1.624953 7 Li px 76 -1.522172 5 Li pz - 101 1.368430 6 Li pz 99 -1.334425 6 Li px + 131 -4.588724 7 Li s 73 4.517223 5 Li s + 103 -4.491153 6 Li px 105 4.489423 6 Li pz + 134 -2.085808 7 Li pz 74 2.068804 5 Li px + 132 -1.649927 7 Li px 76 1.550871 5 Li pz + 101 -1.303138 6 Li pz 133 1.286435 7 Li py - Vector 35 Occ=0.000000D+00 E=-2.785398D-02 - MO Center= -7.6D-02, -9.0D-01, -6.0D-02, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.711466D-02 + MO Center= -1.0D-02, -9.4D-01, -1.4D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.786490 1 Li s 102 -23.651166 6 Li s - 17 6.670489 1 Li pz 15 6.545259 1 Li px - 131 -6.406725 7 Li s 73 -5.219104 5 Li s - 105 4.951564 6 Li pz 103 4.922155 6 Li px - 10 -3.769625 1 Li s 98 2.325238 6 Li s + 14 35.087794 1 Li s 102 -23.699404 6 Li s + 17 6.599859 1 Li pz 15 6.513965 1 Li px + 131 -6.038703 7 Li s 105 4.972667 6 Li pz + 103 4.920980 6 Li px 73 -4.877833 5 Li s + 10 -3.732386 1 Li s 98 2.297963 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.733397D-02 - MO Center= -8.9D-01, 1.5D+00, -9.0D-01, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.670542D-02 + MO Center= -8.5D-01, 1.4D+00, -8.6D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.452646 5 Li s 131 -25.156531 7 Li s - 76 5.738964 5 Li pz 132 -5.639548 7 Li px - 15 -4.014411 1 Li px 17 3.746717 1 Li pz - 75 -3.691229 5 Li py 133 3.634938 7 Li py - 134 3.589249 7 Li pz 74 -3.530255 5 Li px + 73 22.416850 5 Li s 131 -22.107878 7 Li s + 76 5.557303 5 Li pz 132 -5.464001 7 Li px + 134 3.095651 7 Li pz 75 -3.072436 5 Li py + 103 -3.065961 6 Li px 74 -3.049492 5 Li px + 133 3.018743 7 Li py 15 -2.922633 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.429030D-02 - MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 6.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.332691D-02 + MO Center= 1.6D+00, -9.7D-01, 1.7D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.248287 6 Li s 14 -21.141191 1 Li s - 73 -7.437627 5 Li s 131 -7.154887 7 Li s - 103 -6.659222 6 Li px 105 -6.590922 6 Li pz - 127 -3.602706 7 Li s 69 -3.533232 5 Li s - 104 3.050459 6 Li py 17 -2.655850 1 Li pz + 102 28.606798 6 Li s 14 -10.310800 1 Li s + 73 -9.160791 5 Li s 131 -8.714450 7 Li s + 103 -5.451999 6 Li px 105 -5.412128 6 Li pz + 127 -4.143708 7 Li s 69 -4.040837 5 Li s + 10 3.156612 1 Li s 104 2.898182 6 Li py - Vector 38 Occ=0.000000D+00 E=-2.281827D-02 - MO Center= -4.5D-01, -2.1D-01, -3.6D-01, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.221304D-02 + MO Center= -7.9D-02, -4.7D-01, -1.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.582308 1 Li s 102 -38.763199 6 Li s - 10 10.264393 1 Li s 15 6.705234 1 Li px - 17 6.467456 1 Li pz 73 -6.150569 5 Li s - 103 6.061346 6 Li px 105 5.973033 6 Li pz - 131 -5.791880 7 Li s 98 -3.674366 6 Li s + 14 59.351050 1 Li s 102 -48.068464 6 Li s + 10 9.903382 1 Li s 15 7.762672 1 Li px + 103 7.635612 6 Li px 17 7.521768 1 Li pz + 105 7.534960 6 Li pz 73 -5.881310 5 Li s + 131 -5.565598 7 Li s 98 -5.009484 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.184198D-02 - MO Center= -8.4D-02, 1.3D+00, -1.7D-01, r^2= 6.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.141660D-02 + MO Center= -1.7D-01, 1.5D+00, -2.6D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.512275 7 Li s 73 15.167525 5 Li s - 17 6.914229 1 Li pz 15 -6.647786 1 Li px - 69 -4.382928 5 Li s 127 4.239324 7 Li s - 75 -3.614910 5 Li py 133 3.615066 7 Li py - 134 3.086826 7 Li pz 74 -2.995995 5 Li px + 131 -17.839485 7 Li s 73 17.422633 5 Li s + 17 7.246331 1 Li pz 15 -6.952453 1 Li px + 69 -4.285007 5 Li s 127 4.141736 7 Li s + 75 -3.964814 5 Li py 133 3.966836 7 Li py + 134 3.467931 7 Li pz 74 -3.352306 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.064474D-02 - MO Center= 6.9D-01, -1.3D+00, 7.1D-01, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-2.041049D-02 + MO Center= 5.1D-01, -1.5D+00, 5.5D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.698649 1 Li s 131 -13.721304 7 Li s - 73 -13.505628 5 Li s 102 -10.542007 6 Li s - 98 -7.815271 6 Li s 16 5.165216 1 Li py - 15 3.963921 1 Li px 17 3.919459 1 Li pz - 134 3.109310 7 Li pz 74 3.039313 5 Li px + 14 28.379591 1 Li s 131 -12.544412 7 Li s + 73 -12.338754 5 Li s 98 -6.818560 6 Li s + 16 4.724939 1 Li py 102 -3.564871 6 Li s + 134 2.848346 7 Li pz 74 2.777418 5 Li px + 15 2.708695 1 Li px 17 2.672979 1 Li pz - Vector 41 Occ=0.000000D+00 E=-1.141972D-02 - MO Center= -5.2D-01, -1.4D-01, -5.0D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.060292D-02 + MO Center= -4.7D-01, -1.4D-01, -4.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.055880 6 Li s 14 -16.053685 1 Li s - 98 6.268031 6 Li s 73 -3.966444 5 Li s - 131 -3.972105 7 Li s 15 -3.195990 1 Li px - 17 -3.156488 1 Li pz 43 3.169346 3 H s - 103 -3.158890 6 Li px 105 -3.093951 6 Li pz + 102 19.079968 6 Li s 14 -13.531196 1 Li s + 98 6.376879 6 Li s 73 -3.241148 5 Li s + 131 -3.257110 7 Li s 43 3.139156 3 H s + 15 -2.888167 1 Li px 17 -2.849452 1 Li pz + 103 -2.467699 6 Li px 105 -2.413025 6 Li pz - Vector 42 Occ=0.000000D+00 E= 5.715807D-04 - MO Center= 1.0D-01, 5.9D-01, 1.4D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 1.146025D-03 + MO Center= 1.5D-01, 7.0D-01, 2.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.599891 1 Li s 73 -14.043910 5 Li s - 131 -13.642723 7 Li s 10 6.524508 1 Li s - 102 5.769814 6 Li s 69 -4.341838 5 Li s - 127 -4.300184 7 Li s 16 3.456017 1 Li py - 74 2.353935 5 Li px 134 2.357222 7 Li pz + 14 24.709919 1 Li s 73 -14.973203 5 Li s + 131 -14.576860 7 Li s 10 5.989316 1 Li s + 102 5.571339 6 Li s 69 -4.060064 5 Li s + 127 -4.014705 7 Li s 16 3.678150 1 Li py + 76 -2.486246 5 Li pz 74 2.470311 5 Li px - Vector 43 Occ=0.000000D+00 E= 9.997367D-04 - MO Center= -3.3D-01, -1.4D+00, -3.9D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 1.721854D-03 + MO Center= -2.7D-01, -1.4D+00, -3.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.772340 7 Li s 73 9.135509 5 Li s - 17 4.771318 1 Li pz 15 -4.609118 1 Li px - 133 1.778751 7 Li py 75 -1.715958 5 Li py - 53 1.647747 4 H s 33 -1.617864 2 H s - 101 1.448973 6 Li pz 99 -1.434352 6 Li px + 131 -9.063762 7 Li s 73 8.319970 5 Li s + 17 4.518326 1 Li pz 15 -4.338893 1 Li px + 133 1.677500 7 Li py 75 -1.600577 5 Li py + 53 1.562740 4 H s 33 -1.520865 2 H s + 101 1.442050 6 Li pz 99 -1.429284 6 Li px - Vector 44 Occ=0.000000D+00 E= 4.238646D-03 - MO Center= -5.1D-01, 3.8D-02, -5.2D-01, r^2= 4.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.653234D-03 + MO Center= -5.7D-01, 3.3D-02, -5.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.838276 1 Li s 73 -11.020305 5 Li s - 131 -10.898165 7 Li s 15 2.421892 1 Li px - 17 2.355968 1 Li pz 76 -2.353470 5 Li pz - 132 -2.315348 7 Li px 10 -2.232833 1 Li s - 75 2.236279 5 Li py 133 2.200501 7 Li py + 14 19.122924 1 Li s 73 -10.046058 5 Li s + 131 -9.944881 7 Li s 10 -2.764575 1 Li s + 15 2.281398 1 Li px 17 2.224997 1 Li pz + 76 -2.210507 5 Li pz 132 -2.173932 7 Li px + 75 2.159953 5 Li py 133 2.131132 7 Li py - Vector 45 Occ=0.000000D+00 E= 1.299077D-02 - MO Center= -8.6D-01, -1.0D+00, -8.8D-01, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.426170D-02 + MO Center= -8.3D-01, -7.1D-01, -8.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.107839 5 Li s 131 -6.133218 7 Li s - 33 -3.852289 2 H s 53 3.808240 4 H s - 13 1.516397 1 Li pz 75 -1.519244 5 Li py - 133 1.514023 7 Li py 11 -1.394081 1 Li px - 105 1.374863 6 Li pz 103 -1.358741 6 Li px + 131 -4.577252 7 Li s 73 4.537668 5 Li s + 33 -2.940853 2 H s 53 2.896025 4 H s + 75 -1.474098 5 Li py 133 1.470782 7 Li py + 13 1.318773 1 Li pz 72 1.241389 5 Li pz + 128 -1.242340 7 Li px 11 -1.180893 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.500453D-02 - MO Center= -2.1D-01, -4.9D-01, -2.6D-01, r^2= 2.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.619851D-02 + MO Center= -8.7D-02, -3.0D-01, -1.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.349473 5 Li s 131 -9.063725 7 Li s - 33 -4.980655 2 H s 53 4.822401 4 H s - 69 -2.941931 5 Li s 127 2.620241 7 Li s - 76 1.794074 5 Li pz 134 1.693427 7 Li pz - 132 -1.618916 7 Li px 15 -1.593135 1 Li px + 102 12.123088 6 Li s 10 -9.865486 1 Li s + 14 -9.014375 1 Li s 69 3.666718 5 Li s + 127 3.353758 7 Li s 11 -3.105351 1 Li px + 13 -3.118456 1 Li pz 12 -2.681142 1 Li py + 73 -2.425920 5 Li s 98 2.270402 6 Li s - Vector 47 Occ=0.000000D+00 E= 1.574033D-02 - MO Center= -9.1D-02, -2.3D-01, -5.1D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.709095D-02 + MO Center= -2.7D-01, -7.4D-01, -2.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.794904 6 Li s 10 -10.101863 1 Li s - 14 -8.227018 1 Li s 127 3.800868 7 Li s - 69 3.445537 5 Li s 11 -3.228854 1 Li px - 13 -3.123830 1 Li pz 131 -2.769412 7 Li s - 98 2.725158 6 Li s 12 -2.604993 1 Li py + 131 -12.034282 7 Li s 73 11.851629 5 Li s + 53 6.038748 4 H s 33 -5.971987 2 H s + 127 3.287625 7 Li s 69 -2.774443 5 Li s + 15 -2.137488 1 Li px 132 -2.132245 7 Li px + 17 2.037699 1 Li pz 76 1.995042 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.251183D-02 - MO Center= -6.3D-01, -4.1D-01, -6.4D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.230480D-02 + MO Center= -5.5D-01, -4.4D-01, -5.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.576308 1 Li s 73 -7.944693 5 Li s - 131 -7.925964 7 Li s 98 -6.039524 6 Li s - 127 -4.307916 7 Li s 69 -4.280998 5 Li s - 102 3.856199 6 Li s 16 2.955212 1 Li py - 53 2.831254 4 H s 33 2.813881 2 H s + 14 15.289405 1 Li s 73 -8.385749 5 Li s + 131 -8.408460 7 Li s 98 -6.875010 6 Li s + 69 -4.389958 5 Li s 127 -4.408361 7 Li s + 102 4.161847 6 Li s 53 3.193763 4 H s + 16 3.164311 1 Li py 33 3.160991 2 H s - Vector 49 Occ=0.000000D+00 E= 2.796759D-02 - MO Center= 1.2D-01, -9.9D-01, 1.5D-01, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.819394D-02 + MO Center= 3.5D-02, -9.3D-01, 8.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.557552 6 Li s 98 -14.829933 6 Li s - 131 -8.311177 7 Li s 73 -8.038901 5 Li s - 10 5.576313 1 Li s 33 3.808161 2 H s - 53 3.732356 4 H s 43 -3.523575 3 H s - 99 3.150727 6 Li px 101 3.052478 6 Li pz + 102 17.272055 6 Li s 98 -14.466679 6 Li s + 131 -8.034071 7 Li s 73 -7.738500 5 Li s + 10 5.242739 1 Li s 33 3.629955 2 H s + 43 -3.561272 3 H s 53 3.533576 4 H s + 99 3.084526 6 Li px 150 3.086540 8 H s - Vector 50 Occ=0.000000D+00 E= 2.878247D-02 - MO Center= 5.8D-01, -8.8D-01, 5.0D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.880107D-02 + MO Center= 5.7D-01, -9.0D-01, 4.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.891724 5 Li s 131 -9.919538 7 Li s - 69 -3.181973 5 Li s 127 3.076229 7 Li s - 105 3.046994 6 Li pz 103 -2.954742 6 Li px - 76 2.142465 5 Li pz 132 -2.143843 7 Li px - 101 -2.119425 6 Li pz 99 2.017279 6 Li px + 73 9.034393 5 Li s 131 -8.985774 7 Li s + 105 2.963588 6 Li pz 69 -2.927255 5 Li s + 103 -2.845481 6 Li px 127 2.794316 7 Li s + 101 -2.135180 6 Li pz 99 2.003710 6 Li px + 76 1.990333 5 Li pz 132 -1.979845 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.535272D-02 - MO Center= -6.1D-01, -5.7D-01, -4.7D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.571385D-02 + MO Center= -6.5D-01, -5.9D-01, -5.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.593462 1 Li s 102 -8.465818 6 Li s - 131 -8.074856 7 Li s 10 -7.809888 1 Li s - 73 -6.521531 5 Li s 33 5.364014 2 H s - 53 5.195802 4 H s 98 3.018724 6 Li s - 16 2.593140 1 Li py 69 -2.256892 5 Li s + 14 24.383110 1 Li s 131 -8.414152 7 Li s + 102 -8.213955 6 Li s 10 -7.829537 1 Li s + 73 -7.176844 5 Li s 33 5.483289 2 H s + 53 5.351462 4 H s 16 2.760786 1 Li py + 98 2.692875 6 Li s 17 2.196103 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.587721D-02 - MO Center= -6.3D-01, 1.4D-01, -7.7D-01, r^2= 3.7D+01 + Vector 52 Occ=0.000000D+00 E= 3.643407D-02 + MO Center= -6.0D-01, 2.9D-02, -7.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.449887 5 Li s 131 -20.068197 7 Li s - 15 -5.120520 1 Li px 17 5.122887 1 Li pz - 74 -3.411230 5 Li px 134 3.355682 7 Li pz - 127 3.289874 7 Li s 53 -3.171587 4 H s - 69 -3.058860 5 Li s 75 -2.786018 5 Li py + 73 19.128352 5 Li s 131 -18.977626 7 Li s + 17 4.864956 1 Li pz 15 -4.790432 1 Li px + 53 -3.614786 4 H s 33 3.238611 2 H s + 74 -3.179220 5 Li px 134 3.167711 7 Li pz + 127 3.092521 7 Li s 69 -2.860195 5 Li s - Vector 53 Occ=0.000000D+00 E= 3.885274D-02 - MO Center= 9.4D-02, -1.1D+00, 9.7D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.860387D-02 + MO Center= 1.2D-01, -1.1D+00, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.407840 1 Li s 73 -8.597510 5 Li s - 131 -7.989268 7 Li s 102 -7.232368 6 Li s - 10 -3.083959 1 Li s 15 2.844981 1 Li px - 17 2.651056 1 Li pz 98 -2.492320 6 Li s - 69 2.334097 5 Li s 127 2.260467 7 Li s + 14 23.095356 1 Li s 73 -8.154435 5 Li s + 102 -7.221304 6 Li s 131 -7.184981 7 Li s + 15 2.750110 1 Li px 98 -2.637055 6 Li s + 17 2.464846 1 Li pz 10 -2.357699 1 Li s + 69 2.112051 5 Li s 127 1.983179 7 Li s - Vector 54 Occ=0.000000D+00 E= 5.035288D-02 - MO Center= -5.7D-01, -7.5D-01, -5.6D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.120026D-02 + MO Center= -5.9D-01, -8.0D-01, -5.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.615935 1 Li s 10 -13.366411 1 Li s - 131 -8.211602 7 Li s 73 -8.134364 5 Li s - 69 5.051957 5 Li s 127 5.067833 7 Li s - 102 -4.538673 6 Li s 98 3.761378 6 Li s - 33 -2.797718 2 H s 53 -2.802673 4 H s + 14 23.330965 1 Li s 10 -13.544181 1 Li s + 131 -7.807366 7 Li s 73 -7.722512 5 Li s + 102 -7.098428 6 Li s 69 5.040373 5 Li s + 127 5.061306 7 Li s 98 4.408542 6 Li s + 33 -3.119413 2 H s 53 -3.132679 4 H s - Vector 55 Occ=0.000000D+00 E= 5.479354D-02 - MO Center= -1.0D+00, -4.0D-01, -1.0D+00, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.541665D-02 + MO Center= -1.0D+00, -4.0D-01, -1.1D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.329726 1 Li s 102 -18.326352 6 Li s - 69 -4.951569 5 Li s 127 -4.787108 7 Li s - 17 3.894471 1 Li pz 15 3.846580 1 Li px - 10 3.692183 1 Li s 12 3.420752 1 Li py - 103 3.030041 6 Li px 105 3.032060 6 Li pz + 14 20.818993 1 Li s 102 -18.801621 6 Li s + 69 -5.174708 5 Li s 127 -4.988179 7 Li s + 10 4.313908 1 Li s 17 3.908657 1 Li pz + 15 3.864479 1 Li px 12 3.543212 1 Li py + 103 3.115316 6 Li px 105 3.126618 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.922731D-02 - MO Center= 9.6D-02, -7.0D-01, 1.5D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 5.931617D-02 + MO Center= -6.4D-02, -7.8D-01, -1.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.744319 7 Li s 73 8.688192 5 Li s - 33 -4.419838 2 H s 53 4.216003 4 H s - 127 2.610250 7 Li s 69 -2.293637 5 Li s - 76 2.124960 5 Li pz 132 -2.133046 7 Li px - 134 1.454627 7 Li pz 74 -1.397374 5 Li px + 131 -7.419321 7 Li s 73 7.339336 5 Li s + 33 -3.969024 2 H s 53 3.723707 4 H s + 132 -2.089514 7 Li px 76 2.071758 5 Li pz + 127 2.064485 7 Li s 69 -1.678526 5 Li s + 13 1.395899 1 Li pz 11 -1.343664 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.474703D-02 - MO Center= -6.9D-01, -5.6D-01, -7.0D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.438553D-02 + MO Center= -5.8D-01, -4.5D-01, -5.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.083751 5 Li s 131 -7.064199 7 Li s - 69 -5.201448 5 Li s 127 5.143673 7 Li s - 15 -3.038956 1 Li px 17 3.027139 1 Li pz - 13 -2.822109 1 Li pz 11 2.743671 1 Li px - 53 2.513212 4 H s 33 -2.316635 2 H s + 131 -8.258618 7 Li s 73 8.201077 5 Li s + 69 -5.485936 5 Li s 127 5.507535 7 Li s + 15 -3.157547 1 Li px 53 3.154712 4 H s + 17 3.120426 1 Li pz 33 -3.124205 2 H s + 13 -2.621180 1 Li pz 11 2.565371 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.714419D-02 - MO Center= -1.6D-01, -4.3D-01, -1.7D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 6.809896D-02 + MO Center= 2.1D-01, 5.2D-01, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.543753 4 H s 33 7.470388 2 H s - 98 -4.575052 6 Li s 102 -3.507722 6 Li s - 43 -3.166571 3 H s 73 3.169820 5 Li s - 131 3.112983 7 Li s 150 3.014076 8 H s - 14 -2.584825 1 Li s 127 -2.115378 7 Li s + 102 14.712196 6 Li s 14 -7.372189 1 Li s + 53 -5.932909 4 H s 33 -5.772503 2 H s + 43 4.605920 3 H s 150 -4.374762 8 H s + 98 4.225722 6 Li s 73 -3.824528 5 Li s + 131 -3.557328 7 Li s 103 -2.137681 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.013065D-02 - MO Center= 4.5D-02, 7.3D-01, 6.2D-02, r^2= 2.3D+01 + Vector 59 Occ=0.000000D+00 E= 7.058351D-02 + MO Center= -2.9D-01, -3.0D-01, -2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.156781 6 Li s 14 -22.527972 1 Li s - 43 4.081536 3 H s 103 -4.097473 6 Li px - 105 -4.036122 6 Li pz 150 -3.810436 8 H s - 17 -2.758160 1 Li pz 15 -2.723383 1 Li px - 33 2.308748 2 H s 53 2.239277 4 H s + 102 -21.470934 6 Li s 14 20.824105 1 Li s + 33 -5.539022 2 H s 53 -5.520935 4 H s + 103 3.456476 6 Li px 105 3.404405 6 Li pz + 127 2.407776 7 Li s 98 2.318417 6 Li s + 69 2.300635 5 Li s 17 2.215174 1 Li pz - Vector 60 Occ=0.000000D+00 E= 9.401466D-02 - MO Center= 2.4D-01, -7.5D-01, 2.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.383193D-02 + MO Center= 2.5D-01, -7.6D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.459579 1 Li s 98 -7.098820 6 Li s - 102 -5.653701 6 Li s 10 4.916137 1 Li s - 73 -4.477001 5 Li s 131 -4.487649 7 Li s - 33 2.512670 2 H s 53 2.510322 4 H s - 99 2.355421 6 Li px 101 2.323950 6 Li pz + 14 15.111228 1 Li s 98 -7.086732 6 Li s + 102 -5.406947 6 Li s 10 4.551193 1 Li s + 73 -4.418474 5 Li s 131 -4.433335 7 Li s + 33 2.543747 2 H s 53 2.545029 4 H s + 99 2.341008 6 Li px 101 2.310502 6 Li pz - Vector 61 Occ=0.000000D+00 E= 1.174660D-01 - MO Center= -1.8D-01, -3.4D-01, -2.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.172425D-01 + MO Center= -1.8D-01, -3.8D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.669095 1 Li s 102 -2.625446 6 Li s - 143 -0.763659 7 Li dxz 85 -0.759343 5 Li dxz - 94 -0.678683 6 Li s 32 0.632254 2 H s - 52 0.613635 4 H s 72 0.592330 5 Li pz - 128 0.595155 7 Li px 65 -0.573231 5 Li s + 14 2.962395 1 Li s 102 -2.861221 6 Li s + 94 -0.776427 6 Li s 143 -0.754347 7 Li dxz + 85 -0.749293 5 Li dxz 32 0.669888 2 H s + 52 0.653119 4 H s 65 -0.609801 5 Li s + 123 -0.607438 7 Li s 128 0.583440 7 Li px - Vector 62 Occ=0.000000D+00 E= 1.231393D-01 - MO Center= -3.8D-01, 3.5D-03, -3.6D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.243403D-01 + MO Center= -3.7D-01, 3.9D-02, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.918491 4 H s 32 0.898989 2 H s - 83 -0.474775 5 Li dxx 146 0.468308 7 Li dzz - 13 0.447335 1 Li pz 53 0.449061 4 H s - 33 -0.444016 2 H s 11 -0.437945 1 Li px - 142 -0.394144 7 Li dxy 87 0.384560 5 Li dyz + 52 -0.910818 4 H s 32 0.891371 2 H s + 83 -0.456696 5 Li dxx 146 0.447726 7 Li dzz + 142 -0.415632 7 Li dxy 13 0.411326 1 Li pz + 87 0.408414 5 Li dyz 11 -0.401115 1 Li px + 143 0.395350 7 Li dxz 85 -0.359196 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.292163D-01 - MO Center= -5.0D-01, -5.8D-01, -4.9D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.290975D-01 + MO Center= -4.9D-01, -5.6D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.095568 1 Li s 98 -2.599913 6 Li s - 127 -2.154723 7 Li s 69 -2.129924 5 Li s - 33 1.589659 2 H s 102 1.459948 6 Li s - 53 1.440163 4 H s 11 1.103745 1 Li px - 6 -1.071441 1 Li s 13 1.065019 1 Li pz + 10 4.898597 1 Li s 98 -2.465942 6 Li s + 127 -2.061605 7 Li s 69 -2.020591 5 Li s + 33 1.553618 2 H s 53 1.351340 4 H s + 102 1.187078 6 Li s 11 1.090008 1 Li px + 6 -1.070158 1 Li s 13 1.045194 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.375231D-01 - MO Center= 1.1D-01, -7.1D-01, 9.6D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.360417D-01 + MO Center= 1.3D-01, -7.5D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.244439 4 H s 33 4.213966 2 H s - 131 1.127021 7 Li s 73 -1.112786 5 Li s - 69 0.836090 5 Li s 127 -0.776649 7 Li s - 116 0.698215 6 Li dyz 13 -0.685816 1 Li pz - 113 -0.685325 6 Li dxy 52 0.649654 4 H s + 53 -4.511199 4 H s 33 4.471247 2 H s + 131 1.232347 7 Li s 73 -1.212815 5 Li s + 69 1.049051 5 Li s 127 -0.974702 7 Li s + 116 0.722788 6 Li dyz 113 -0.709064 6 Li dxy + 52 0.681103 4 H s 13 -0.667100 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.692208D-01 - MO Center= -3.9D-02, -5.4D-01, -2.8D-02, r^2= 1.3D+01 + Vector 65 Occ=0.000000D+00 E= 1.691871D-01 + MO Center= -3.2D-02, -5.4D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.064083 2 H s 53 -2.046361 4 H s - 73 -0.870403 5 Li s 131 0.839699 7 Li s - 142 0.660478 7 Li dxy 87 -0.645475 5 Li dyz - 84 -0.630043 5 Li dxy 145 0.612906 7 Li dyz - 144 -0.589840 7 Li dyy 86 0.579782 5 Li dyy + 33 2.286799 2 H s 53 -2.258044 4 H s + 73 -0.885145 5 Li s 131 0.846508 7 Li s + 84 -0.651075 5 Li dxy 142 0.648542 7 Li dxy + 87 -0.633142 5 Li dyz 145 0.635540 7 Li dyz + 144 -0.575016 7 Li dyy 116 -0.567663 6 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.715197D-01 - MO Center= -7.1D-02, -6.2D-01, -8.3D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.719723D-01 + MO Center= -9.1D-02, -6.0D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.893290 1 Li s 14 2.871308 1 Li s - 69 -2.345568 5 Li s 127 -2.346986 7 Li s - 131 -2.326621 7 Li s 73 -2.276284 5 Li s - 53 2.130041 4 H s 33 2.108791 2 H s - 102 1.955792 6 Li s 98 -1.733395 6 Li s + 10 4.764474 1 Li s 14 3.142952 1 Li s + 131 -2.495251 7 Li s 53 2.475340 4 H s + 33 2.448620 2 H s 73 -2.441950 5 Li s + 69 -2.398412 5 Li s 127 -2.398611 7 Li s + 98 -2.103873 6 Li s 102 2.068824 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.843626D-01 - MO Center= -3.7D-01, 2.2D-02, -3.7D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.855164D-01 + MO Center= -3.9D-01, 4.1D-02, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.404895 5 Li s 131 -2.359601 7 Li s - 33 -1.970507 2 H s 53 1.927961 4 H s - 85 -1.005063 5 Li dxz 143 0.996141 7 Li dxz - 17 0.837524 1 Li pz 15 -0.831542 1 Li px - 123 0.591702 7 Li s 65 -0.583153 5 Li s + 73 -2.555833 5 Li s 131 2.501360 7 Li s + 33 2.330515 2 H s 53 -2.275499 4 H s + 85 1.000982 5 Li dxz 143 -0.989102 7 Li dxz + 15 0.827360 1 Li px 17 -0.830048 1 Li pz + 123 -0.652770 7 Li s 65 0.641411 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.052597D-01 - MO Center= -3.2D-01, -6.6D-01, -3.4D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.046261D-01 + MO Center= -2.9D-01, -6.9D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.351565 2 H s 53 -2.265388 4 H s - 84 -0.991697 5 Li dxy 145 0.994953 7 Li dyz - 69 -0.951251 5 Li s 127 0.925585 7 Li s - 9 -0.801935 1 Li pz 7 0.780117 1 Li px - 101 -0.767726 6 Li pz 99 0.746250 6 Li px + 33 2.892817 2 H s 53 -2.787345 4 H s + 84 -0.980382 5 Li dxy 145 0.981013 7 Li dyz + 9 -0.816468 1 Li pz 7 0.790888 1 Li px + 101 -0.789001 6 Li pz 99 0.768526 6 Li px + 69 -0.737004 5 Li s 73 -0.705370 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.098533D-01 - MO Center= -3.0D-01, -8.0D-01, -2.9D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.112583D-01 + MO Center= -2.8D-01, -7.4D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.415281 1 Li s 14 3.924357 1 Li s - 69 -2.149319 5 Li s 127 -2.150478 7 Li s - 102 -1.537058 6 Li s 53 1.347267 4 H s - 11 1.331679 1 Li px 33 1.326624 2 H s - 13 1.317051 1 Li pz 131 -1.192892 7 Li s + 10 4.318465 1 Li s 14 3.938649 1 Li s + 69 -2.170185 5 Li s 127 -2.169238 7 Li s + 53 1.482042 4 H s 33 1.448001 2 H s + 102 -1.317637 6 Li s 131 -1.303353 7 Li s + 11 1.264977 1 Li px 13 1.251998 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.155138D-01 - MO Center= 7.0D-03, -9.3D-01, 2.4D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.148281D-01 + MO Center= 3.8D-02, -1.0D+00, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.880758 4 H s 33 2.822439 2 H s - 94 -1.641538 6 Li s 127 -1.621843 7 Li s - 69 -1.599766 5 Li s 102 1.537620 6 Li s - 98 -1.470702 6 Li s 14 1.310266 1 Li s - 131 -1.246429 7 Li s 73 -1.232555 5 Li s + 53 3.374888 4 H s 33 3.291859 2 H s + 127 -1.943950 7 Li s 69 -1.924449 5 Li s + 98 -1.869129 6 Li s 14 1.856994 1 Li s + 94 -1.745148 6 Li s 131 -1.434360 7 Li s + 73 -1.406643 5 Li s 102 1.402429 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.244219D-01 - MO Center= 2.9D-01, -9.8D-01, 2.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.232848D-01 + MO Center= 2.6D-01, -9.9D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.949663 6 Li s 102 -3.438527 6 Li s - 73 2.034428 5 Li s 131 1.907456 7 Li s - 33 -1.718261 2 H s 69 -1.554875 5 Li s - 53 -1.538910 4 H s 127 -1.476522 7 Li s - 99 -1.116261 6 Li px 101 -1.103435 6 Li pz + 98 4.957638 6 Li s 102 -3.492597 6 Li s + 73 1.895355 5 Li s 33 -1.815921 2 H s + 131 1.771768 7 Li s 53 -1.631281 4 H s + 69 -1.575379 5 Li s 127 -1.493000 7 Li s + 99 -1.114931 6 Li px 101 -1.100643 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.298735D-01 - MO Center= -8.1D-01, -1.3D+00, -8.0D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.304963D-01 + MO Center= -8.0D-01, -1.3D+00, -7.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.211819 4 H s 33 2.101934 2 H s - 131 1.904828 7 Li s 52 -1.885182 4 H s - 32 1.852852 2 H s 73 -1.800853 5 Li s - 24 1.279790 1 Li dxx 29 -1.280244 1 Li dzz - 127 -1.087465 7 Li s 69 1.000508 5 Li s + 53 -2.531896 4 H s 33 2.423536 2 H s + 131 2.059840 7 Li s 52 -2.013040 4 H s + 32 1.980118 2 H s 73 -1.977130 5 Li s + 24 1.295050 1 Li dxx 29 -1.297444 1 Li dzz + 127 -1.269781 7 Li s 69 1.196847 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.503969D-01 - MO Center= 7.3D-02, -9.0D-01, 7.6D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.509438D-01 + MO Center= 9.8D-02, -9.4D-01, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.312391 1 Li s 98 -4.384241 6 Li s - 33 3.964759 2 H s 53 3.936804 4 H s - 10 -3.031512 1 Li s 73 -2.249369 5 Li s - 131 -2.192838 7 Li s 32 1.809087 2 H s - 6 -1.797529 1 Li s 52 1.768109 4 H s + 14 6.534464 1 Li s 98 -4.727106 6 Li s + 33 4.272313 2 H s 53 4.233413 4 H s + 10 -2.802592 1 Li s 73 -2.379665 5 Li s + 131 -2.314461 7 Li s 6 -1.855066 1 Li s + 32 1.755224 2 H s 52 1.706806 4 H s - Vector 74 Occ=0.000000D+00 E= 2.616191D-01 - MO Center= 2.8D-01, -6.9D-01, 2.4D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.598560D-01 + MO Center= 2.5D-01, -6.6D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.480954 5 Li s 127 -2.482287 7 Li s - 53 -2.011012 4 H s 33 1.849771 2 H s - 131 1.760600 7 Li s 73 -1.668580 5 Li s - 87 -1.270784 5 Li dyz 142 1.241038 7 Li dxy - 116 1.129421 6 Li dyz 113 -1.105047 6 Li dxy + 69 2.513238 5 Li s 127 -2.513120 7 Li s + 53 -2.111674 4 H s 33 1.892789 2 H s + 131 1.805001 7 Li s 73 -1.685545 5 Li s + 87 -1.265216 5 Li dyz 142 1.227962 7 Li dxy + 116 1.086502 6 Li dyz 113 -1.069042 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.804161D-01 - MO Center= -6.1D-02, -1.0D+00, -3.0D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.790590D-01 + MO Center= -3.7D-01, -1.1D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.721517 1 Li s 32 -3.047851 2 H s - 52 -2.973022 4 H s 33 -2.909892 2 H s - 53 -2.866755 4 H s 98 -2.336773 6 Li s - 102 -2.131764 6 Li s 14 -1.883468 1 Li s - 73 1.814051 5 Li s 131 1.719598 7 Li s + 14 -5.146492 1 Li s 10 4.791612 1 Li s + 73 2.742827 5 Li s 32 -2.671451 2 H s + 131 2.670186 7 Li s 33 -2.636913 2 H s + 52 -2.611154 4 H s 53 -2.605258 4 H s + 98 -1.896724 6 Li s 27 -1.311563 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.812587D-01 - MO Center= -6.3D-01, -6.9D-01, -6.2D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.813255D-01 + MO Center= -3.8D-01, -6.7D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.209100 1 Li s 102 -4.329749 6 Li s - 131 -2.517460 7 Li s 73 -2.461103 5 Li s - 10 1.617575 1 Li s 33 -1.493102 2 H s - 53 -1.460471 4 H s 12 1.037499 1 Li py - 123 1.041718 7 Li s 65 1.018403 5 Li s + 14 7.527073 1 Li s 102 -4.752746 6 Li s + 10 4.006131 1 Li s 33 -2.693741 2 H s + 53 -2.630603 4 H s 32 -1.732087 2 H s + 52 -1.659519 4 H s 131 -1.578746 7 Li s + 94 1.556806 6 Li s 73 -1.472858 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.132258D-01 - MO Center= -8.2D-03, -3.4D-01, 9.8D-03, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.142724D-01 + MO Center= 9.8D-02, -4.9D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.387405 1 Li s 102 -5.789725 6 Li s - 10 -5.494510 1 Li s 94 4.048020 6 Li s - 98 3.776100 6 Li s 95 -2.845951 6 Li px - 97 -2.768755 6 Li pz 6 -2.504650 1 Li s - 32 -2.491779 2 H s 127 2.488816 7 Li s + 14 6.797368 1 Li s 102 -6.791947 6 Li s + 10 -5.296855 1 Li s 94 4.564506 6 Li s + 98 4.066472 6 Li s 95 -3.154711 6 Li px + 97 -3.092203 6 Li pz 32 -2.709004 2 H s + 52 -2.637068 4 H s 6 -2.513920 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.193206D-01 - MO Center= 1.5D-01, -7.4D-01, 1.3D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.174683D-01 + MO Center= 1.2D-01, -8.0D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.624062 4 H s 32 5.545863 2 H s - 131 4.407720 7 Li s 73 -4.308876 5 Li s - 53 -3.651113 4 H s 33 3.579398 2 H s - 97 -3.157238 6 Li pz 95 2.888970 6 Li px - 123 -2.545834 7 Li s 65 2.530438 5 Li s + 52 -5.805165 4 H s 32 5.755444 2 H s + 131 4.535267 7 Li s 53 -4.504774 4 H s + 33 4.417441 2 H s 73 -4.422721 5 Li s + 97 -3.332361 6 Li pz 95 3.107418 6 Li px + 123 -2.671536 7 Li s 65 2.628151 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.246541D-01 - MO Center= 2.7D-01, -2.3D-01, 2.6D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.255679D-01 + MO Center= 1.7D-01, -2.3D-02, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.047821 6 Li s 14 -8.395216 1 Li s - 94 -3.888130 6 Li s 95 3.228063 6 Li px - 97 3.027171 6 Li pz 7 2.718444 1 Li px - 9 2.666926 1 Li pz 98 -2.622164 6 Li s - 26 2.230510 1 Li dxz 114 -2.144624 6 Li dxz + 102 11.103668 6 Li s 14 -7.422932 1 Li s + 94 -3.332869 6 Li s 95 2.830306 6 Li px + 97 2.643529 6 Li pz 7 2.443299 1 Li px + 9 2.392836 1 Li pz 98 -2.319862 6 Li s + 26 2.135014 1 Li dxz 114 -2.020179 6 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.419877D-01 - MO Center= -4.6D-02, 3.4D-01, -4.4D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.419338D-01 + MO Center= -3.3D-02, 2.7D-01, -3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.925519 1 Li s 102 -6.608253 6 Li s - 26 -2.215035 1 Li dxz 98 2.067246 6 Li s - 94 1.543034 6 Li s 32 1.390780 2 H s - 52 1.359479 4 H s 95 -1.318158 6 Li px - 114 1.321002 6 Li dxz 97 -1.306404 6 Li pz + 14 7.686179 1 Li s 102 -7.133261 6 Li s + 26 -2.289479 1 Li dxz 98 2.020549 6 Li s + 94 1.630561 6 Li s 7 -1.429529 1 Li px + 9 -1.422611 1 Li pz 95 -1.410031 6 Li px + 114 1.407858 6 Li dxz 97 -1.393174 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.549014D-01 - MO Center= -8.0D-01, -4.8D-01, -7.7D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.533507D-01 + MO Center= -8.1D-01, -5.4D-01, -7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.865536 5 Li s 131 -4.824923 7 Li s - 127 2.767906 7 Li s 69 -2.732698 5 Li s - 123 2.183301 7 Li s 65 -2.119842 5 Li s - 28 -1.694467 1 Li dyz 25 1.676308 1 Li dxy - 15 -1.417432 1 Li px 17 1.406216 1 Li pz + 73 4.460911 5 Li s 131 -4.422275 7 Li s + 127 2.715741 7 Li s 69 -2.688866 5 Li s + 123 2.059047 7 Li s 65 -2.010550 5 Li s + 28 -1.684878 1 Li dyz 25 1.666374 1 Li dxy + 15 -1.340993 1 Li px 17 1.333851 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.626129D-01 - MO Center= -4.8D-01, 3.8D-01, -4.0D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.642447D-01 + MO Center= -5.0D-01, 3.6D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.212995 1 Li s 102 -6.848587 6 Li s - 65 -2.819302 5 Li s 123 -2.803416 7 Li s - 98 1.796504 6 Li s 69 -1.766455 5 Li s - 127 -1.710456 7 Li s 6 -1.515755 1 Li s - 144 1.319649 7 Li dyy 86 1.303584 5 Li dyy + 14 8.175602 1 Li s 102 -6.900338 6 Li s + 123 -2.770439 7 Li s 65 -2.740995 5 Li s + 98 1.835493 6 Li s 69 -1.706223 5 Li s + 127 -1.679828 7 Li s 6 -1.478576 1 Li s + 144 1.347485 7 Li dyy 86 1.306476 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.687573D-01 - MO Center= -3.1D-02, 3.2D-01, -1.4D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.693064D-01 + MO Center= -1.8D-03, 4.4D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.713208 5 Li s 131 -6.745954 7 Li s - 65 -2.129499 5 Li s 123 2.034707 7 Li s - 76 1.261551 5 Li pz 132 -1.253352 7 Li px - 32 1.232290 2 H s 86 1.225954 5 Li dyy - 52 -1.202454 4 H s 144 -1.187981 7 Li dyy + 73 6.330159 5 Li s 131 -6.361513 7 Li s + 65 -2.211262 5 Li s 123 2.082123 7 Li s + 53 -1.370236 4 H s 33 1.294312 2 H s + 86 1.288947 5 Li dyy 144 -1.234320 7 Li dyy + 76 1.208175 5 Li pz 132 -1.196861 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.808711D-01 - MO Center= 2.9D-02, -4.8D-01, 2.1D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.810099D-01 + MO Center= 4.2D-02, -3.2D-01, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.346474 1 Li s 102 -4.244739 6 Li s - 94 -2.031280 6 Li s 52 1.767623 4 H s - 32 1.751418 2 H s 98 -1.353998 6 Li s - 127 1.325168 7 Li s 69 1.313170 5 Li s - 123 1.251766 7 Li s 65 1.234722 5 Li s + 102 -4.519931 6 Li s 14 4.388520 1 Li s + 94 -1.854868 6 Li s 52 1.701912 4 H s + 32 1.686583 2 H s 69 1.416207 5 Li s + 127 1.422986 7 Li s 65 1.327644 5 Li s + 123 1.332088 7 Li s 98 -1.298914 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.842661D-01 - MO Center= -3.8D-01, 2.8D-01, -3.3D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.845035D-01 + MO Center= -3.8D-01, 2.7D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.871599 7 Li s 73 3.822297 5 Li s - 65 -1.449888 5 Li s 123 1.412908 7 Li s - 17 1.037369 1 Li pz 15 -1.025414 1 Li px - 124 0.894932 7 Li px 68 -0.885349 5 Li pz - 69 -0.884641 5 Li s 75 -0.827121 5 Li py + 131 -3.999838 7 Li s 73 3.934501 5 Li s + 65 -1.508567 5 Li s 123 1.462666 7 Li s + 17 1.060773 1 Li pz 15 -1.041445 1 Li px + 69 -0.868405 5 Li s 33 0.845667 2 H s + 133 0.848052 7 Li py 75 -0.843210 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.917810D-01 - MO Center= 4.4D-01, -8.1D-01, 3.3D-01, r^2= 9.4D+00 + Vector 86 Occ=0.000000D+00 E= 3.946904D-01 + MO Center= 6.3D-01, -8.6D-01, 1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.089197 2 H s 73 -1.033209 5 Li s - 131 1.026469 7 Li s 53 -1.006719 4 H s - 9 0.678920 1 Li pz 66 -0.673929 5 Li px - 126 0.662024 7 Li pz 7 -0.657300 1 Li px - 87 -0.654099 5 Li dyz 142 0.633926 7 Li dxy + 73 1.633449 5 Li s 131 -1.265428 7 Li s + 53 1.167123 4 H s 33 -1.134225 2 H s + 14 -0.776241 1 Li s 7 0.726534 1 Li px + 66 0.710801 5 Li px 87 0.714069 5 Li dyz + 93 0.642118 6 Li pz 101 0.635364 6 Li pz - Vector 87 Occ=0.000000D+00 E= 3.957446D-01 - MO Center= 6.8D-02, -1.0D+00, 1.6D-01, r^2= 9.3D+00 + Vector 87 Occ=0.000000D+00 E= 3.954782D-01 + MO Center= 2.8D-02, -1.1D+00, 4.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.883636 1 Li s 10 -2.578112 1 Li s - 6 -2.332032 1 Li s 102 -1.877195 6 Li s - 98 1.533631 6 Li s 26 -1.451493 1 Li dxz - 94 0.985699 6 Li s 131 -0.982388 7 Li s - 114 0.947540 6 Li dxz 73 -0.907899 5 Li s + 14 4.219228 1 Li s 10 -3.352891 1 Li s + 6 -2.903998 1 Li s 102 -2.156836 6 Li s + 98 1.826092 6 Li s 26 -1.612463 1 Li dxz + 131 -1.250717 7 Li s 27 1.178082 1 Li dyy + 114 1.109731 6 Li dxz 127 0.938323 7 Li s - Vector 88 Occ=0.000000D+00 E= 3.970884D-01 - MO Center= -2.5D-01, 1.1D+00, -2.8D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.966566D-01 + MO Center= -3.0D-01, 1.2D+00, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.633400 1 Li s 6 2.564746 1 Li s - 69 -2.375338 5 Li s 127 -2.377251 7 Li s - 102 2.020754 6 Li s 53 2.009933 4 H s - 33 1.967534 2 H s 98 -1.629721 6 Li s - 131 -1.385070 7 Li s 73 -1.368308 5 Li s + 14 3.227432 1 Li s 10 2.737179 1 Li s + 131 -2.134422 7 Li s 69 -2.103573 5 Li s + 127 -2.071475 7 Li s 73 -2.046216 5 Li s + 53 1.866525 4 H s 6 1.808057 1 Li s + 33 1.753119 2 H s 98 -1.523615 6 Li s - Vector 89 Occ=0.000000D+00 E= 4.022293D-01 - MO Center= -1.0D-01, -8.0D-01, -1.0D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.022607D-01 + MO Center= -1.7D-01, -1.1D+00, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.207465 1 Li s 73 -6.158309 5 Li s - 131 -6.152427 7 Li s 10 -3.498956 1 Li s - 6 -3.103041 1 Li s 112 2.549634 6 Li dxx - 117 2.547786 6 Li dzz 94 -2.327281 6 Li s - 7 -2.153082 1 Li px 9 -2.103416 1 Li pz + 14 12.694032 1 Li s 73 -5.777059 5 Li s + 131 -5.738528 7 Li s 10 -3.606322 1 Li s + 6 -3.037659 1 Li s 112 2.600463 6 Li dxx + 117 2.605151 6 Li dzz 94 -2.325153 6 Li s + 7 -2.215535 1 Li px 9 -2.158598 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.209514D-01 - MO Center= 2.7D-02, -4.1D-01, -9.4D-03, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.200312D-01 + MO Center= 1.3D-02, -4.0D-01, -2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.813990 2 H s 52 -2.804128 4 H s - 95 2.623202 6 Li px 97 -2.634138 6 Li pz - 73 1.337209 5 Li s 112 -1.316041 6 Li dxx - 131 -1.321407 7 Li s 117 1.285131 6 Li dzz - 66 -1.030588 5 Li px 126 1.005919 7 Li pz + 32 2.543804 2 H s 52 -2.526638 4 H s + 95 2.517012 6 Li px 97 -2.526456 6 Li pz + 33 1.314562 2 H s 53 -1.309794 4 H s + 112 -1.249805 6 Li dxx 117 1.221686 6 Li dzz + 66 -1.083555 5 Li px 126 1.059450 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.308176D-01 - MO Center= 7.2D-01, -1.4D+00, 7.0D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.314118D-01 + MO Center= 6.2D-01, -1.3D+00, 6.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.352751 6 Li s 52 -2.045260 4 H s - 32 -1.993129 2 H s 96 -1.524183 6 Li py - 97 -1.323851 6 Li pz 95 -1.276077 6 Li px - 92 1.118333 6 Li py 117 0.899247 6 Li dzz - 100 0.880554 6 Li py 112 0.882390 6 Li dxx + 102 2.592836 6 Li s 14 -2.348958 1 Li s + 52 -1.682381 4 H s 32 -1.616314 2 H s + 96 -1.472855 6 Li py 97 -1.438089 6 Li pz + 95 -1.375713 6 Li px 92 1.076927 6 Li py + 26 -1.042695 1 Li dxz 94 1.012484 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.377731D-01 - MO Center= -7.8D-01, -9.9D-01, -7.5D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.401390D-01 + MO Center= -7.3D-01, -1.1D+00, -7.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.225836 1 Li s 26 2.597611 1 Li dxz - 8 -2.459088 1 Li py 73 -2.409988 5 Li s - 131 -2.391945 7 Li s 102 -2.107130 6 Li s - 32 -1.649068 2 H s 52 -1.593610 4 H s - 114 -1.534818 6 Li dxz 126 -1.379787 7 Li pz + 14 6.800178 1 Li s 26 2.457298 1 Li dxz + 8 -2.362457 1 Li py 73 -2.373818 5 Li s + 131 -2.372057 7 Li s 32 -1.891930 2 H s + 52 -1.851106 4 H s 102 -1.771325 6 Li s + 7 1.441591 1 Li px 114 -1.426424 6 Li dxz - Vector 93 Occ=0.000000D+00 E= 4.481768D-01 - MO Center= -5.4D-01, -1.2D+00, -7.5D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.476530D-01 + MO Center= -6.1D-01, -1.1D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.740532 1 Li s 32 2.714065 2 H s - 52 2.546962 4 H s 24 2.273824 1 Li dxx - 29 2.154998 1 Li dzz 10 -2.036770 1 Li s - 67 1.906862 5 Li py 95 1.909021 6 Li px - 97 1.848811 6 Li pz 112 -1.691504 6 Li dxx + 14 2.722161 1 Li s 32 2.682754 2 H s + 52 2.601794 4 H s 24 2.263147 1 Li dxx + 29 2.237818 1 Li dzz 95 1.984640 6 Li px + 97 1.947505 6 Li pz 10 -1.908807 1 Li s + 67 1.865103 5 Li py 125 1.806641 7 Li py - Vector 94 Occ=0.000000D+00 E= 4.501096D-01 - MO Center= -4.8D-01, -2.4D-01, -2.5D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.550284D-01 + MO Center= -4.1D-01, -1.5D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.814618 1 Li pz 7 3.596709 1 Li px - 126 -2.295479 7 Li pz 146 2.288325 7 Li dzz - 33 -2.252160 2 H s 28 -2.233111 1 Li dyz - 25 2.197926 1 Li dxy 53 2.173281 4 H s - 66 2.133909 5 Li px 125 -2.136051 7 Li py + 9 -3.617138 1 Li pz 7 3.514285 1 Li px + 28 -2.228584 1 Li dyz 25 2.195745 1 Li dxy + 146 2.203106 7 Li dzz 126 -2.182206 7 Li pz + 83 -2.138806 5 Li dxx 66 2.111300 5 Li px + 125 -2.111676 7 Li py 33 -2.070698 2 H s - Vector 95 Occ=0.000000D+00 E= 4.759806D-01 - MO Center= -5.5D-01, -5.8D-02, -1.5D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.784690D-01 + MO Center= -3.6D-01, 1.1D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.547032 2 H s 29 -3.003925 1 Li dzz - 24 -2.829140 1 Li dxx 9 -2.767263 1 Li pz - 7 -2.483492 1 Li px 6 2.181606 1 Li s - 33 -2.015019 2 H s 114 1.938321 6 Li dxz - 97 -1.875266 6 Li pz 27 -1.727387 1 Li dyy + 29 2.900407 1 Li dzz 32 -2.890247 2 H s + 24 2.872691 1 Li dxx 9 2.590937 1 Li pz + 52 -2.560795 4 H s 7 2.520308 1 Li px + 6 -2.320134 1 Li s 114 -1.867910 6 Li dxz + 42 1.833488 3 H s 27 1.731153 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.761099D-01 - MO Center= 2.9D-01, -8.0D-01, -2.7D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.798129D-01 + MO Center= 1.3D-03, -9.1D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.170955 4 H s 32 -4.040681 2 H s - 53 -2.287954 4 H s 33 1.600882 2 H s - 73 -1.584623 5 Li s 131 1.584530 7 Li s - 67 1.374501 5 Li py 69 1.284321 5 Li s - 87 1.255864 5 Li dyz 7 -1.238117 1 Li px + 52 -5.149206 4 H s 32 4.920899 2 H s + 53 1.613967 4 H s 33 -1.543091 2 H s + 73 1.496724 5 Li s 131 -1.501873 7 Li s + 67 -1.257548 5 Li py 87 -1.233336 5 Li dyz + 125 1.219730 7 Li py 142 1.200099 7 Li dxy - Vector 97 Occ=0.000000D+00 E= 5.145455D-01 - MO Center= 1.7D-01, 1.5D-01, 1.6D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.163478D-01 + MO Center= 1.9D-01, 9.3D-02, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.647085 6 Li s 14 -3.879121 1 Li s - 53 3.080930 4 H s 33 3.054550 2 H s - 32 -2.934214 2 H s 52 -2.897016 4 H s - 10 2.538525 1 Li s 98 -2.479362 6 Li s - 127 -2.255617 7 Li s 69 -2.217944 5 Li s + 102 4.847441 6 Li s 14 -4.122456 1 Li s + 32 -3.357841 2 H s 52 -3.322868 4 H s + 53 2.847948 4 H s 33 2.806305 2 H s + 10 2.415392 1 Li s 98 -2.319519 6 Li s + 127 -2.139771 7 Li s 69 -2.101155 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.313823D-01 + MO Center= 7.6D-02, 9.9D-01, 7.3D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.828040 1 Li px 9 -1.729250 1 Li pz + 33 1.428455 2 H s 53 -1.338730 4 H s + 131 -1.304442 7 Li s 73 1.275496 5 Li s + 25 1.243369 1 Li dxy 28 -1.220477 1 Li dyz + 66 1.184787 5 Li px 68 -1.189309 5 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.401816D-01 + MO Center= 2.0D-01, 7.2D-01, 2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.930902 6 Li s 14 -7.415144 1 Li s + 95 2.945153 6 Li px 97 2.890353 6 Li pz + 112 -2.458969 6 Li dxx 117 -2.431673 6 Li dzz + 43 2.358364 3 H s 149 2.332740 8 H s + 150 -2.258610 8 H s 9 2.086220 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.637280D-01 + MO Center= -1.5D-01, 4.3D-01, -8.9D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.266559 1 Li s 98 -4.472752 6 Li s + 102 -3.691858 6 Li s 33 3.322905 2 H s + 53 3.249976 4 H s 6 2.423118 1 Li s + 42 2.299723 3 H s 43 -2.236219 3 H s + 10 2.103430 1 Li s 150 2.016568 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.705344D-01 + MO Center= -3.9D-01, -8.8D-01, -4.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.333081 4 H s 32 2.248381 2 H s + 65 1.855887 5 Li s 131 -1.769875 7 Li s + 53 1.754444 4 H s 73 1.747875 5 Li s + 123 -1.755279 7 Li s 33 -1.571647 2 H s + 7 -1.432407 1 Li px 9 1.392541 1 Li pz + + Vector 102 Occ=0.000000D+00 E= 6.522495D-01 + MO Center= -1.2D-01, -1.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.254553 1 Li s 94 3.014596 6 Li s + 6 2.818544 1 Li s 131 -2.603021 7 Li s + 73 -2.574679 5 Li s 8 -2.292384 1 Li py + 29 -2.295316 1 Li dzz 24 -2.272665 1 Li dxx + 27 -2.216457 1 Li dyy 68 1.719399 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.438556D-01 + MO Center= 1.6D-01, -9.8D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.139261 4 H s 32 4.083951 2 H s + 97 -0.982311 6 Li pz 95 0.922003 6 Li px + 68 0.806709 5 Li pz 124 -0.809644 7 Li px + 65 0.774909 5 Li s 123 -0.731026 7 Li s + 67 -0.682557 5 Li py 125 0.678857 7 Li py + + Vector 104 Occ=0.000000D+00 E= 7.552323D-01 + MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.155609 6 Li s 14 2.716194 1 Li s + 10 2.164020 1 Li s 32 -1.989409 2 H s + 52 -1.863120 4 H s 98 -1.692553 6 Li s + 102 -1.595485 6 Li s 65 1.164292 5 Li s + 7 -1.157870 1 Li px 123 1.143822 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.733160D-01 + MO Center= -1.1D-01, -1.1D+00, -6.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.162188 1 Li pz 7 2.057127 1 Li px + 29 -1.259858 1 Li dzz 33 1.233357 2 H s + 53 -1.236032 4 H s 24 1.198234 1 Li dxx + 127 -1.069235 7 Li s 65 -1.061017 5 Li s + 123 1.057261 7 Li s 69 1.046015 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.127225D-01 + MO Center= 1.4D-01, 5.9D-01, 8.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.382841 1 Li s 32 1.534057 2 H s + 52 1.501269 4 H s 102 -1.395789 6 Li s + 7 -1.257677 1 Li px 9 -1.172078 1 Li pz + 94 1.174012 6 Li s 98 0.876416 6 Li s + 65 -0.870027 5 Li s 123 -0.865083 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.209783D-01 + MO Center= 2.9D-01, 1.6D+00, 2.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.719357 3 H px 154 -0.706578 8 H px + 49 -0.677602 3 H pz 156 0.658285 8 H pz + 112 -0.536560 6 Li dxx 52 -0.518237 4 H s + 117 0.518211 6 Li dzz 32 0.510373 2 H s + 95 0.493216 6 Li px 65 -0.480556 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.281995D-01 + MO Center= 2.0D-01, 1.6D+00, 1.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.789996 4 H s 32 1.718244 2 H s + 98 1.606373 6 Li s 33 -1.158889 2 H s + 65 -1.154088 5 Li s 53 -1.132446 4 H s + 123 -1.137454 7 Li s 10 -1.081434 1 Li s + 102 -1.032757 6 Li s 73 0.795433 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.423642D-01 + MO Center= 1.8D-01, 1.6D-01, 2.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.199143 7 Li s 65 -1.074116 5 Li s + 32 -1.018663 2 H s 52 0.849961 4 H s + 142 -0.729598 7 Li dxy 69 -0.725556 5 Li s + 87 0.693157 5 Li dyz 127 0.662169 7 Li s + 146 -0.618153 7 Li dzz 131 -0.615059 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.560474D-01 + MO Center= 1.8D-01, 1.6D+00, 1.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.573588 2 H s 52 1.574495 4 H s + 94 -1.483247 6 Li s 102 1.087937 6 Li s + 95 1.065754 6 Li px 97 1.065255 6 Li pz + 155 -0.992912 8 H py 48 0.972503 3 H py + 98 -0.680457 6 Li s 10 0.600023 1 Li s + + Vector 111 Occ=0.000000D+00 E= 9.100035D-01 + MO Center= 1.7D-01, -5.2D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.236346 6 Li s 123 -1.224970 7 Li s + 65 -1.167327 5 Li s 115 -1.169339 6 Li dyy + 53 0.991105 4 H s 33 0.966616 2 H s + 69 -0.840828 5 Li s 127 -0.836069 7 Li s + 102 0.789586 6 Li s 112 -0.667768 6 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.129936D+00 + MO Center= -3.5D-01, 2.0D-01, -5.8D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.014756 5 Li dxy 139 -0.942364 7 Li dyz + 65 0.608032 5 Li s 123 -0.580968 7 Li s + 77 -0.536675 5 Li dxx 140 0.518977 7 Li dzz + 84 -0.508649 5 Li dxy 81 0.483546 5 Li dyz + 136 -0.479219 7 Li dxy 145 0.470474 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.133696D+00 + MO Center= -5.4D-01, 2.2D-01, -3.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.335945 1 Li s 139 -1.098168 7 Li dyz + 78 -1.037587 5 Li dxy 10 1.000030 1 Li s + 94 -0.925207 6 Li s 73 -0.634268 5 Li s + 131 -0.631693 7 Li s 79 -0.604249 5 Li dxz + 137 -0.600251 7 Li dxz 145 0.578598 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.151702D+00 + MO Center= -4.7D-01, 1.7D-01, -3.0D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.996775 7 Li dxz 33 0.935531 2 H s + 79 0.926710 5 Li dxz 53 -0.917040 4 H s + 123 -0.750139 7 Li s 65 0.686648 5 Li s + 32 0.652550 2 H s 52 -0.652890 4 H s + 138 0.547352 7 Li dyy 143 0.539485 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.153821D+00 + MO Center= -1.9D-01, -1.4D-01, -3.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.976742 1 Li s 98 -1.644250 6 Li s + 6 1.450627 1 Li s 123 -0.959781 7 Li s + 65 -0.935677 5 Li s 79 -0.909753 5 Li dxz + 137 -0.857730 7 Li dxz 80 0.571521 5 Li dyy + 85 0.549685 5 Li dxz 138 0.550984 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.161244D+00 + MO Center= -5.3D-01, 1.1D-02, -4.6D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.098049 7 Li s 65 1.951311 5 Li s + 9 1.092543 1 Li pz 7 -1.059235 1 Li px + 145 -0.932436 7 Li dyz 84 0.905720 5 Li dxy + 139 0.870793 7 Li dyz 78 -0.850696 5 Li dxy + 28 0.816289 1 Li dyz 25 -0.796620 1 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.166020D+00 + MO Center= 6.6D-01, -1.2D+00, 6.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.023160 1 Li s 94 -3.431065 6 Li s + 98 -1.757475 6 Li s 65 -1.591503 5 Li s + 33 1.524496 2 H s 53 1.524131 4 H s + 123 -1.481107 7 Li s 102 1.452492 6 Li s + 115 1.441568 6 Li dyy 10 1.148644 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.168658D+00 + MO Center= -1.2D-01, -3.8D-01, -1.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.068000 1 Li s 10 2.689620 1 Li s + 94 2.224796 6 Li s 53 -1.320852 4 H s + 33 -1.265736 2 H s 102 -1.167014 6 Li s + 131 0.877049 7 Li s 27 -0.855797 1 Li dyy + 73 0.845114 5 Li s 108 0.818301 6 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.179388D+00 + MO Center= 4.1D-01, -1.0D+00, 1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.180861 6 Li s 65 1.489910 5 Li s + 117 -1.255900 6 Li dzz 112 -1.247484 6 Li dxx + 98 1.177054 6 Li s 123 1.163015 7 Li s + 115 -1.075340 6 Li dyy 107 1.032757 6 Li dxy + 14 -0.798393 1 Li s 110 0.783083 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.180155D+00 + MO Center= 3.4D-01, -9.0D-01, 5.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.831763 7 Li s 73 1.385415 5 Li s + 65 -1.365618 5 Li s 131 -1.294575 7 Li s + 127 1.115911 7 Li s 69 -1.102523 5 Li s + 52 1.094768 4 H s 33 -1.052221 2 H s + 32 -1.025592 2 H s 110 0.998300 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.181117D+00 + MO Center= -2.7D-01, -9.0D-02, -2.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.483122 2 H s 65 1.394579 5 Li s + 52 -1.345440 4 H s 33 1.215585 2 H s + 123 -1.206432 7 Li s 53 -1.159414 4 H s + 95 0.887831 6 Li px 97 -0.862689 6 Li pz + 112 -0.756719 6 Li dxx 81 0.627763 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.186904D+00 + MO Center= 4.3D-01, -9.5D-01, 3.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750242 1 Li s 94 -1.544300 6 Li s + 14 -1.486622 1 Li s 114 -1.338736 6 Li dxz + 108 1.298432 6 Li dxz 102 1.113909 6 Li s + 65 1.051838 5 Li s 123 0.948320 7 Li s + 53 -0.842561 4 H s 26 0.747389 1 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.195750D+00 + MO Center= -6.5D-01, -8.8D-01, -7.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.117288 6 Li s 98 -1.322122 6 Li s + 53 1.297070 4 H s 33 1.250767 2 H s + 117 -1.165796 6 Li dzz 112 -1.146211 6 Li dxx + 65 -1.071970 5 Li s 123 -1.065335 7 Li s + 115 -1.027346 6 Li dyy 14 0.804995 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.208543D+00 + MO Center= 4.6D-01, -9.2D-01, 3.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.034389 5 Li s 123 -1.896473 7 Li s + 107 -1.053879 6 Li dxy 110 1.019902 6 Li dyz + 86 -0.901318 5 Li dyy 144 0.849422 7 Li dyy + 83 -0.829061 5 Li dxx 146 0.800883 7 Li dzz + 82 -0.789893 5 Li dzz 135 0.742731 7 Li dxx + + Vector 125 Occ=0.000000D+00 E= 1.216321D+00 + MO Center= -5.3D-01, -6.6D-01, -4.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.726680 6 Li s 6 -2.159989 1 Li s + 123 -1.961322 7 Li s 98 1.933140 6 Li s + 65 -1.777483 5 Li s 102 -1.223076 6 Li s + 26 -1.104132 1 Li dxz 20 1.010315 1 Li dxz + 27 0.995606 1 Li dyy 115 -0.963903 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.230604D+00 + MO Center= -9.5D-01, -1.3D+00, -9.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.591952 2 H s 53 -1.599393 4 H s + 73 -1.151074 5 Li s 123 -1.153176 7 Li s + 131 1.143758 7 Li s 65 1.130828 5 Li s + 22 -0.907595 1 Li dyz 19 0.869024 1 Li dxy + 28 0.834776 1 Li dyz 25 -0.813511 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.250737D+00 + MO Center= -7.9D-01, -1.2D+00, -7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.276285 1 Li s 19 -1.128624 1 Li dxy + 22 -1.082514 1 Li dyz 32 1.033057 2 H s + 52 1.011325 4 H s 94 0.847589 6 Li s + 6 -0.764741 1 Li s 112 -0.656009 6 Li dxx + 117 -0.652938 6 Li dzz 25 0.649044 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.283898D+00 + MO Center= -7.7D-01, -1.1D+00, -7.6D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.718545 6 Li s 10 -2.291377 1 Li s + 20 1.507515 1 Li dxz 6 -1.252359 1 Li s + 69 1.201519 5 Li s 127 1.204992 7 Li s + 26 -1.145927 1 Li dxz 115 -1.082565 6 Li dyy + 112 -1.055979 6 Li dxx 117 -1.049032 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.326818D+00 + MO Center= 2.2D-01, 2.6D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -6.148567 8 H s 41 6.113898 3 H s + 47 2.767008 3 H px 49 2.746185 3 H pz + 154 2.744865 8 H px 156 2.725382 8 H pz + 14 1.872723 1 Li s 102 -1.662637 6 Li s + 6 -1.318726 1 Li s 42 1.271852 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.329091D+00 + MO Center= -9.3D-01, -1.2D+00, -9.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.253912 1 Li dyz 25 1.234868 1 Li dxy + 22 1.106560 1 Li dyz 19 -1.089654 1 Li dxy + 65 -1.015381 5 Li s 123 0.980878 7 Li s + 9 -0.966643 1 Li pz 7 0.938448 1 Li px + 29 -0.677273 1 Li dzz 24 0.665455 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.404951D+00 + MO Center= 1.3D-01, -6.8D-01, 1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.321541 5 Li s 123 3.335114 7 Li s + 146 -1.374846 7 Li dzz 83 -1.366727 5 Li dxx + 88 -1.184232 5 Li dzz 141 -1.186702 7 Li dxx + 98 -1.155045 6 Li s 86 -1.137292 5 Li dyy + 144 -1.139059 7 Li dyy 14 1.030717 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.464876D+00 + MO Center= 2.0D-01, -8.2D-01, 2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -7.155898 7 Li s 65 7.052844 5 Li s + 146 2.544525 7 Li dzz 83 -2.504731 5 Li dxx + 144 2.458825 7 Li dyy 86 -2.424388 5 Li dyy + 141 2.390372 7 Li dxx 88 -2.353137 5 Li dzz + 138 1.444651 7 Li dyy 80 -1.419224 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.486952D+00 + MO Center= -3.5D-01, -5.0D-01, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.170071 5 Li s 123 11.927920 7 Li s + 6 11.061849 1 Li s 94 8.509893 6 Li s + 88 -4.117619 5 Li dzz 86 -4.090184 5 Li dyy + 83 -4.030777 5 Li dxx 141 -4.034606 7 Li dxx + 144 -4.008156 7 Li dyy 146 -3.956317 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.519584D+00 + MO Center= -3.6D-01, 1.0D-01, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.497110 7 Li s 65 14.355673 5 Li s + 141 4.818274 7 Li dxx 88 -4.769915 5 Li dzz + 144 4.775633 7 Li dyy 86 -4.727964 5 Li dyy + 146 4.690722 7 Li dzz 83 -4.640413 5 Li dxx + 140 2.523458 7 Li dzz 77 -2.500807 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.544961D+00 + MO Center= 6.0D-01, -1.1D+00, 5.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.724708 6 Li s 65 -8.658565 5 Li s + 123 -8.630322 7 Li s 112 -7.044284 6 Li dxx + 117 -7.038446 6 Li dzz 115 -6.521579 6 Li dyy + 6 3.577957 1 Li s 109 -3.569379 6 Li dyy + 90 -3.459077 6 Li s 106 -3.162760 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.598577D+00 + MO Center= -7.1D-01, -1.2D+00, -7.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.576723 1 Li s 24 -7.342181 1 Li dxx + 29 -7.338232 1 Li dzz 94 -7.350176 6 Li s + 27 -6.901353 1 Li dyy 123 -6.114968 7 Li s + 65 -6.067470 5 Li s 2 -3.597722 1 Li s + 21 -3.563132 1 Li dyy 18 -3.399314 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.253645D+00 + MO Center= 3.6D-01, 2.9D+00, 3.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.630387 1 Li s 148 2.024752 8 H s + 131 -1.910601 7 Li s 73 -1.892883 5 Li s + 149 -1.314319 8 H s 147 -1.259036 8 H s + 42 -1.049750 3 H s 40 -0.975319 3 H s + 41 0.969826 3 H s 43 0.674755 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.339873D+00 + MO Center= 2.2D-01, 2.8D+00, 2.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.159903 6 Li s 41 3.830313 3 H s + 148 -3.428685 8 H s 14 -3.324793 1 Li s + 42 -2.301087 3 H s 149 1.956043 8 H s + 43 1.819543 3 H s 150 -1.586375 8 H s + 40 -1.239129 3 H s 147 0.956145 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.386966D+00 + MO Center= 1.9D-01, -1.1D+00, 1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.137982 4 H s 32 3.052428 2 H s + 51 -2.045962 4 H s 31 -1.994733 2 H s + 53 -1.822293 4 H s 33 -1.790333 2 H s + 98 1.443074 6 Li s 50 1.185808 4 H s + 30 1.155916 2 H s 6 0.915335 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.402307D+00 + MO Center= 1.7D-01, -1.2D+00, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.409939 2 H s 52 -3.331840 4 H s + 31 -2.070744 2 H s 51 2.018018 4 H s + 33 -1.305313 2 H s 53 1.258487 4 H s + 30 1.186927 2 H s 50 -1.156575 4 H s + 97 -0.741706 6 Li pz 95 0.737609 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.203778D+00 + MO Center= 2.8D-01, 2.8D+00, 3.0D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.621591 8 H s 41 0.601775 3 H s + 14 0.569837 1 Li s 44 0.527776 3 H px + 46 0.523798 3 H pz 151 -0.519171 8 H px + 153 -0.515973 8 H pz 42 -0.462100 3 H s + 47 -0.417536 3 H px 49 -0.414412 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.528654D+00 + MO Center= 3.2D-01, 2.8D+00, 3.3D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.722084 5 Li s 123 -0.710271 7 Li s + 153 0.628602 8 H pz 151 -0.623600 8 H px + 46 0.565556 3 H pz 44 -0.561021 3 H px + 69 -0.331172 5 Li s 127 0.332344 7 Li s + 156 -0.319197 8 H pz 154 0.317155 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.559703D+00 + MO Center= 3.3D-01, 2.7D+00, 3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.165611 7 Li s 65 1.139103 5 Li s + 152 0.904021 8 H py 45 0.766255 3 H py + 6 -0.650933 1 Li s 141 -0.483307 7 Li dxx + 88 -0.478173 5 Li dzz 155 -0.473320 8 H py + 27 0.461595 1 Li dyy 146 -0.455399 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.740460D+00 + MO Center= 1.8D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.084819 2 H s 52 -1.083956 4 H s + 35 -0.744412 2 H py 55 0.745324 4 H py + 38 0.505749 2 H py 58 -0.505388 4 H py + 56 0.413981 4 H pz 34 -0.406004 2 H px + 68 0.326924 5 Li pz 124 -0.327013 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.764349D+00 + MO Center= 1.7D-01, -1.0D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.843565 2 H s 52 0.832756 4 H s + 94 -0.833918 6 Li s 35 -0.739448 2 H py + 55 -0.735233 4 H py 10 -0.578674 1 Li s + 38 0.511507 2 H py 58 0.507570 4 H py + 102 0.505560 6 Li s 95 0.458340 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.808522D+00 + MO Center= 2.6D-01, 2.8D+00, 2.7D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.670453 3 H pz 44 0.666580 3 H px + 153 0.611340 8 H pz 151 -0.607722 8 H px + 49 0.489145 3 H pz 47 -0.486200 3 H px + 156 -0.454525 8 H pz 154 0.452038 8 H px + 65 -0.298309 5 Li s 123 0.298950 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.815731D+00 + MO Center= 1.4D-01, -1.2D+00, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.875244 2 H pz 54 -0.851575 4 H px + 39 -0.645682 2 H pz 32 0.639998 2 H s + 57 0.627593 4 H px 52 -0.617699 4 H s + 9 -0.602122 1 Li pz 7 0.577410 1 Li px + 24 0.332883 1 Li dxx 29 -0.327348 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.824064D+00 + MO Center= 2.4D-01, 2.7D+00, 2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.950192 3 H py 152 -0.830970 8 H py + 48 -0.709982 3 H py 155 0.631987 8 H py + 65 0.587581 5 Li s 123 0.574613 7 Li s + 102 -0.523509 6 Li s 98 0.493942 6 Li s + 14 0.453711 1 Li s 94 -0.366451 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.833175D+00 + MO Center= 1.6D-01, -1.1D+00, 1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.490634 1 Li s 14 -1.305885 1 Li s + 123 0.889298 7 Li s 65 0.884231 5 Li s + 52 -0.819209 4 H s 54 -0.823031 4 H px + 32 -0.796793 2 H s 36 -0.791176 2 H pz + 102 0.756646 6 Li s 57 0.629641 4 H px + + Vector 150 Occ=0.000000D+00 E= 3.988345D+00 + MO Center= 2.7D-01, -1.2D+00, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.058319 5 Li s 123 -0.970236 7 Li s + 56 -0.850411 4 H pz 59 0.785083 4 H pz + 34 0.766169 2 H px 37 -0.708956 2 H px + 55 0.479498 4 H py 35 -0.440940 2 H py + 58 -0.438405 4 H py 38 0.404240 2 H py + + Vector 151 Occ=0.000000D+00 E= 3.994404D+00 + MO Center= 8.8D-02, -1.2D+00, 3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.900229 6 Li s 34 0.832172 2 H px + 37 -0.760078 2 H px 56 0.748355 4 H pz + 123 -0.697462 7 Li s 59 -0.680924 4 H pz + 65 -0.606849 5 Li s 115 -0.493884 6 Li dyy + 98 -0.439353 6 Li s 102 -0.406572 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.309813D+00 + MO Center= -1.6D-01, -4.7D-01, -1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.749976 7 Li s 65 2.705487 5 Li s + 94 2.505155 6 Li s 6 -1.896771 1 Li s + 118 -0.902711 7 Li s 60 -0.886286 5 Li s + 89 -0.827076 6 Li s 141 -0.706279 7 Li dxx + 88 -0.695166 5 Li dzz 119 0.692739 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.335100D+00 + MO Center= -4.3D-01, 1.9D-01, -4.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.393552 5 Li s 123 -3.384686 7 Li s + 60 -1.138799 5 Li s 118 1.139703 7 Li s + 88 -0.895017 5 Li dzz 141 0.891358 7 Li dxx + 61 0.881705 5 Li s 83 -0.880056 5 Li dxx + 86 -0.884037 5 Li dyy 119 -0.883969 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.367565D+00 + MO Center= -6.3D-01, -9.5D-01, -6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.449502 1 Li s 65 1.648021 5 Li s + 123 1.601169 7 Li s 1 -1.228704 1 Li s + 14 1.196099 1 Li s 94 -1.016396 6 Li s + 2 0.988404 1 Li s 27 -0.873346 1 Li dyy + 24 -0.838558 1 Li dxx 29 -0.838235 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.407221D+00 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.202428 6 Li s 6 2.672336 1 Li s + 89 -1.282080 6 Li s 90 1.078607 6 Li s + 1 -0.853244 1 Li s 112 -0.822784 6 Li dxx + 117 -0.822881 6 Li dzz 106 -0.817785 6 Li dxx + 111 -0.818314 6 Li dzz 115 -0.819670 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.888203D+00 + MO Center= 2.9D-01, 2.8D+00, 3.0D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.601056 8 H s 41 1.580320 3 H s + 102 -1.312112 6 Li s 14 1.260716 1 Li s + 47 0.952656 3 H px 49 0.945653 3 H pz + 154 0.948636 8 H px 156 0.941942 8 H pz + 44 -0.825080 3 H px 151 -0.825073 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782526D+00 - MO Center= 1.5D+00, 2.3D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782023D+00 + MO Center= 1.5D+00, 2.4D-01, -2.4D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586805 5 Li s 61 0.437255 5 Li s + 60 0.586847 5 Li s 61 0.437316 5 Li s + 65 0.077571 5 Li s 131 0.033920 7 Li s + 83 -0.033302 5 Li dxx 86 -0.033135 5 Li dyy + 88 -0.032892 5 Li dzz - Vector 2 Occ=1.000000D+00 E=-1.782443D+00 - MO Center= -2.4D+00, 2.1D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.781925D+00 + MO Center= -2.4D+00, 2.2D-01, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586797 7 Li s 119 0.437281 7 Li s + 118 0.586840 7 Li s 119 0.437338 7 Li s + 123 0.077227 7 Li s 73 0.034601 5 Li s + 146 -0.033243 7 Li dzz 144 -0.033044 7 Li dyy + 141 -0.032783 7 Li dxx - Vector 3 Occ=1.000000D+00 E=-1.762712D+00 + Vector 3 Occ=1.000000D+00 E=-1.762312D+00 MO Center= 1.1D+00, -1.6D+00, 1.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586490 6 Li s 90 0.434700 6 Li s + 89 0.586441 6 Li s 90 0.434729 6 Li s + 94 0.084918 6 Li s 112 -0.040219 6 Li dxx + 117 -0.040209 6 Li dzz 115 -0.035702 6 Li dyy + 1 0.028757 1 Li s 98 0.025581 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.760891D+00 + Vector 4 Occ=1.000000D+00 E=-1.760573D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.586608 1 Li s 2 0.433033 1 Li s + 1 0.586581 1 Li s 2 0.433042 1 Li s + 6 0.097833 1 Li s 10 0.045944 1 Li s + 24 -0.045983 1 Li dxx 29 -0.046000 1 Li dzz + 27 -0.043117 1 Li dyy 89 -0.029136 6 Li s + 14 -0.025159 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.766403D-01 - MO Center= 2.8D-01, 2.8D+00, 3.0D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.755569D-01 + MO Center= 2.9D-01, 2.8D+00, 3.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247776 3 H s 148 0.243142 8 H s - 42 0.195990 3 H s 149 0.193564 8 H s - 40 0.181980 3 H s 147 0.181383 8 H s + 41 0.248019 3 H s 148 0.243398 8 H s + 42 0.197481 3 H s 149 0.193443 8 H s + 40 0.181435 3 H s 147 0.180823 8 H s + 14 -0.127741 1 Li s 131 0.085057 7 Li s + 73 0.084381 5 Li s 10 -0.048871 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.867385D-01 - MO Center= 1.2D-01, -1.2D+00, 1.3D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.870042D-01 + MO Center= 1.2D-01, -1.1D+00, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.284183 2 H s 52 0.281877 4 H s - 94 0.194538 6 Li s 6 0.190885 1 Li s - 31 0.168233 2 H s 51 0.166675 4 H s + 32 0.291642 2 H s 52 0.289094 4 H s + 6 0.192660 1 Li s 94 0.188029 6 Li s + 31 0.168339 2 H s 51 0.166629 4 H s + 98 0.138630 6 Li s 33 -0.124963 2 H s + 53 -0.124426 4 H s 123 0.122239 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.585682D-01 - MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.573279D-01 + MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.312309 4 H s 32 0.309711 2 H s - 51 -0.189785 4 H s 31 0.188566 2 H s - 65 -0.152497 5 Li s 123 0.151821 7 Li s + 52 -0.321399 4 H s 32 0.318425 2 H s + 51 -0.189645 4 H s 31 0.188332 2 H s + 65 -0.150799 5 Li s 123 0.150027 7 Li s + 50 -0.126069 4 H s 30 0.125145 2 H s + 61 0.059041 5 Li s 119 -0.059076 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.583006D-01 - MO Center= -8.0D-01, 7.7D-01, -6.2D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.578898D-01 + MO Center= -8.3D-01, 7.6D-01, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.414435 7 Li s 127 0.406617 7 Li s - 65 0.400660 5 Li s 69 0.388717 5 Li s - 14 0.288288 1 Li s 102 -0.262876 6 Li s - 98 -0.200425 6 Li s 124 -0.165564 7 Li px - 68 -0.160298 5 Li pz 10 0.156866 1 Li s + 123 0.416328 7 Li s 127 0.407312 7 Li s + 65 0.400094 5 Li s 69 0.386579 5 Li s + 14 0.304686 1 Li s 102 -0.281788 6 Li s + 98 -0.202639 6 Li s 124 -0.167590 7 Li px + 10 0.165223 1 Li s 68 -0.161408 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.557166D-01 - MO Center= -4.7D-01, 9.3D-01, -6.3D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.552673D-01 + MO Center= -4.6D-01, 9.2D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.463968 5 Li s 127 -0.452172 7 Li s - 65 0.408285 5 Li s 123 -0.393652 7 Li s - 73 0.325197 5 Li s 131 -0.325627 7 Li s - 68 -0.174437 5 Li pz 124 0.167988 7 Li px - 53 -0.161301 4 H s 33 0.156207 2 H s + 69 0.466198 5 Li s 127 -0.452380 7 Li s + 65 0.410575 5 Li s 123 -0.393685 7 Li s + 73 0.314845 5 Li s 131 -0.315366 7 Li s + 68 -0.175761 5 Li pz 53 -0.171262 4 H s + 124 0.168268 7 Li px 33 0.165372 2 H s - Vector 10 Occ=0.000000D+00 E=-1.420919D-01 - MO Center= 1.3D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.422144D-01 + MO Center= 1.4D+00, -1.4D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.703781 6 Li s 102 0.483723 6 Li s - 6 -0.268132 1 Li s 14 -0.267123 1 Li s - 94 0.243929 6 Li s 33 -0.194820 2 H s - 53 -0.193715 4 H s 43 -0.166970 3 H s + 98 0.743249 6 Li s 102 0.468761 6 Li s + 94 0.252965 6 Li s 6 -0.245914 1 Li s + 14 -0.231032 1 Li s 33 -0.220732 2 H s + 53 -0.219252 4 H s 43 -0.156117 3 H s + 150 0.134532 8 H s 95 0.117537 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.327764D-01 - MO Center= -4.8D-01, -2.5D+00, -4.9D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.337054D-01 + MO Center= -6.3D-01, -2.5D+00, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.776725 1 Li s 98 0.493698 6 Li s - 10 0.420617 1 Li s 33 -0.371184 2 H s - 53 -0.369319 4 H s 73 -0.275246 5 Li s - 131 -0.272862 7 Li s 6 0.255926 1 Li s - 12 -0.196393 1 Li py + 14 0.827889 1 Li s 98 0.440116 6 Li s + 10 0.437076 1 Li s 33 -0.352677 2 H s + 53 -0.350889 4 H s 6 0.275324 1 Li s + 73 -0.273850 5 Li s 131 -0.271833 7 Li s + 12 -0.192704 1 Li py 102 -0.183433 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.096422D-01 - MO Center= -1.7D-01, -7.3D-01, -1.6D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.089970D-01 + MO Center= -1.9D-01, -7.2D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.048812 1 Li s 102 -0.594879 6 Li s - 100 -0.342838 6 Li py 98 -0.296414 6 Li s - 130 0.253179 7 Li pz 70 0.249862 5 Li px - 73 -0.186947 5 Li s 99 -0.187482 6 Li px - 101 -0.185232 6 Li pz 131 -0.182679 7 Li s + 14 1.010817 1 Li s 102 -0.511686 6 Li s + 100 -0.330335 6 Li py 98 -0.284691 6 Li s + 130 0.261273 7 Li pz 70 0.257274 5 Li px + 73 -0.209924 5 Li s 99 -0.205611 6 Li px + 131 -0.204854 7 Li s 101 -0.202708 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.069661D-01 - MO Center= -1.4D-01, -8.3D-02, -1.1D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.063461D-01 + MO Center= -1.4D-01, -8.4D-02, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.968908 5 Li s 131 -0.963082 7 Li s - 33 0.518582 2 H s 53 -0.512607 4 H s - 128 -0.410317 7 Li px 72 0.402093 5 Li pz - 127 -0.373369 7 Li s 69 0.369893 5 Li s - 17 0.272767 1 Li pz 15 -0.268614 1 Li px + 73 0.982769 5 Li s 131 -0.975601 7 Li s + 33 0.548220 2 H s 53 -0.539556 4 H s + 128 -0.415288 7 Li px 72 0.405736 5 Li pz + 127 -0.390815 7 Li s 69 0.386637 5 Li s + 17 0.272429 1 Li pz 15 -0.267448 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.024166D-01 - MO Center= 5.3D-01, -3.0D-02, 5.0D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.026216D-01 + MO Center= 5.5D-01, -4.5D-02, 5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.835776 6 Li s 14 -1.223763 1 Li s - 43 -1.069353 3 H s 150 0.997261 8 H s - 100 0.576819 6 Li py 10 0.519965 1 Li s - 53 -0.400855 4 H s 33 -0.389364 2 H s - 104 0.335929 6 Li py 103 -0.294903 6 Li px + 102 1.814287 6 Li s 14 -1.190420 1 Li s + 43 -1.058326 3 H s 150 0.982955 8 H s + 100 0.588710 6 Li py 10 0.549470 1 Li s + 53 -0.414453 4 H s 33 -0.398951 2 H s + 104 0.325766 6 Li py 103 -0.289835 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.716892D-02 - MO Center= 1.1D-01, -1.0D+00, 1.1D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.728677D-02 + MO Center= 1.3D-01, -1.1D+00, 1.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.570494 2 H s 53 -0.567697 4 H s - 131 -0.475710 7 Li s 73 0.466071 5 Li s - 129 0.465100 7 Li py 71 -0.459075 5 Li py - 101 -0.404740 6 Li pz 99 0.399135 6 Li px - 70 0.277605 5 Li px 130 -0.278716 7 Li pz + 33 0.585550 2 H s 53 -0.583819 4 H s + 131 -0.471920 7 Li s 73 0.460531 5 Li s + 129 0.458587 7 Li py 71 -0.452097 5 Li py + 101 -0.417215 6 Li pz 99 0.410673 6 Li px + 70 0.269278 5 Li px 130 -0.269981 7 Li pz - Vector 16 Occ=0.000000D+00 E=-9.036236D-02 - MO Center= -1.4D-01, 2.7D-01, -1.5D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-9.033402D-02 + MO Center= -1.5D-01, 3.1D-01, -1.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.465133 1 Li s 102 -1.125328 6 Li s - 71 -0.484853 5 Li py 129 -0.486727 7 Li py - 10 -0.471334 1 Li s 150 -0.463401 8 H s - 73 -0.316137 5 Li s 131 -0.312729 7 Li s - 12 0.308664 1 Li py 100 0.292661 6 Li py + 14 1.466992 1 Li s 102 -1.129767 6 Li s + 10 -0.503614 1 Li s 71 -0.488442 5 Li py + 129 -0.490029 7 Li py 150 -0.452458 8 H s + 73 -0.311971 5 Li s 131 -0.308536 7 Li s + 12 0.293921 1 Li py 103 0.269048 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.403362D-02 - MO Center= 2.2D-01, 2.3D+00, 2.3D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.352619D-02 + MO Center= 2.3D-01, 2.1D+00, 2.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.355297 1 Li s 131 -4.295212 7 Li s - 73 -4.258931 5 Li s 102 -1.817923 6 Li s - 10 1.053359 1 Li s 16 0.970911 1 Li py - 134 0.822709 7 Li pz 74 0.806542 5 Li px - 15 0.715979 1 Li px 17 0.713627 1 Li pz + 14 9.071103 1 Li s 131 -4.174408 7 Li s + 73 -4.137213 5 Li s 102 -1.851962 6 Li s + 10 1.155814 1 Li s 16 0.910308 1 Li py + 134 0.783510 7 Li pz 74 0.768969 5 Li px + 15 0.685178 1 Li px 17 0.685474 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.293203D-02 - MO Center= 4.1D-01, -9.7D-01, 3.7D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.288040D-02 + MO Center= 3.9D-01, -9.6D-01, 3.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.973502 4 H s 33 0.966309 2 H s - 73 0.871568 5 Li s 131 -0.849786 7 Li s - 101 -0.812663 6 Li pz 99 0.807970 6 Li px - 130 0.479355 7 Li pz 70 -0.463108 5 Li px - 134 0.388564 7 Li pz 13 -0.379657 1 Li pz + 53 -0.991999 4 H s 33 0.978003 2 H s + 101 -0.828706 6 Li pz 99 0.822204 6 Li px + 131 -0.805274 7 Li s 73 0.777199 5 Li s + 130 0.483903 7 Li pz 70 -0.466381 5 Li px + 134 0.377939 7 Li pz 13 -0.374259 1 Li pz - Vector 19 Occ=0.000000D+00 E=-7.142608D-02 - MO Center= 4.3D-01, -1.8D-01, 4.4D-01, r^2= 2.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.125539D-02 + MO Center= 4.3D-01, -9.7D-02, 4.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.408958 6 Li s 150 1.914106 8 H s - 14 -1.627600 1 Li s 43 -1.582888 3 H s - 131 -1.231490 7 Li s 73 -1.198852 5 Li s - 98 1.159317 6 Li s 127 -0.901348 7 Li s - 69 -0.895654 5 Li s 104 0.835145 6 Li py + 102 3.341342 6 Li s 14 -2.293651 1 Li s + 150 1.989378 8 H s 43 -1.581781 3 H s + 98 1.009183 6 Li s 127 -0.932293 7 Li s + 69 -0.926168 5 Li s 131 -0.827243 7 Li s + 73 -0.804536 5 Li s 10 0.798378 1 Li s - Vector 20 Occ=0.000000D+00 E=-6.515319D-02 - MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.490802D-02 + MO Center= 4.0D-01, -1.1D+00, 3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.674663 6 Li s 73 -3.181751 5 Li s - 131 -3.182583 7 Li s 14 -2.686138 1 Li s - 43 -1.716566 3 H s 98 1.364111 6 Li s - 103 -1.340808 6 Li px 105 -1.323742 6 Li pz - 150 1.279088 8 H s 33 -1.194906 2 H s + 102 9.833540 6 Li s 73 -3.488721 5 Li s + 131 -3.490766 7 Li s 14 -2.272081 1 Li s + 43 -1.750798 3 H s 98 1.508706 6 Li s + 103 -1.368985 6 Li px 105 -1.350629 6 Li pz + 33 -1.306862 2 H s 53 -1.312398 4 H s - Vector 21 Occ=0.000000D+00 E=-6.223025D-02 - MO Center= -8.5D-01, -2.5D+00, -8.5D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.171698D-02 + MO Center= -8.2D-01, -2.4D+00, -8.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.227989 6 Li s 14 -2.096624 1 Li s - 10 1.504151 1 Li s 98 -1.085976 6 Li s - 73 -0.990689 5 Li s 131 -0.930610 7 Li s - 15 -0.824671 1 Li px 17 -0.786050 1 Li pz - 33 0.754994 2 H s 43 -0.756317 3 H s + 102 3.521346 6 Li s 14 -3.099422 1 Li s + 10 1.380560 1 Li s 98 -1.128803 6 Li s + 15 -0.948935 1 Li px 17 -0.909292 1 Li pz + 100 -0.827658 6 Li py 33 0.818722 2 H s + 53 0.822525 4 H s 150 0.819518 8 H s - Vector 22 Occ=0.000000D+00 E=-6.131829D-02 - MO Center= 5.3D-01, 1.2D-02, 5.5D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.118279D-02 + MO Center= 4.8D-01, -4.3D-02, 5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.628594 7 Li s 73 2.581861 5 Li s - 103 -1.332852 6 Li px 105 1.316865 6 Li pz - 132 -1.089045 7 Li px 76 1.078640 5 Li pz - 101 1.032425 6 Li pz 99 -1.022397 6 Li px - 17 -0.921989 1 Li pz 15 0.869374 1 Li px + 131 -2.801134 7 Li s 73 2.753187 5 Li s + 103 -1.286767 6 Li px 105 1.263573 6 Li pz + 132 -1.098205 7 Li px 76 1.089070 5 Li pz + 101 1.022401 6 Li pz 99 -1.011441 6 Li px + 13 -0.843068 1 Li pz 17 -0.832855 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.524567D-02 - MO Center= 2.0D+00, -3.5D-01, 2.0D+00, r^2= 3.5D+01 + Vector 23 Occ=0.000000D+00 E=-5.497665D-02 + MO Center= 2.1D+00, -3.9D-01, 2.1D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.555848 1 Li s 102 -7.474523 6 Li s - 73 -3.712678 5 Li s 131 -3.687557 7 Li s - 10 3.291155 1 Li s 15 1.964718 1 Li px - 17 1.920207 1 Li pz 103 1.905558 6 Li px - 150 -1.911389 8 H s 105 1.887877 6 Li pz + 14 14.298098 1 Li s 102 -6.762674 6 Li s + 73 -3.469418 5 Li s 131 -3.443072 7 Li s + 10 3.308460 1 Li s 150 -1.909137 8 H s + 15 1.832517 1 Li px 17 1.788857 1 Li pz + 103 1.776802 6 Li px 105 1.762173 6 Li pz - Vector 24 Occ=0.000000D+00 E=-5.253130D-02 + Vector 24 Occ=0.000000D+00 E=-5.180985D-02 MO Center= -1.1D+00, 1.6D+00, -1.1D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.811085 7 Li px 76 0.798369 5 Li pz - 17 -0.726097 1 Li pz 15 0.720289 1 Li px - 128 -0.682057 7 Li px 72 0.675845 5 Li pz - 103 -0.576365 6 Li px 105 0.571252 6 Li pz - 13 -0.553575 1 Li pz 11 0.546984 1 Li px + 17 -0.787069 1 Li pz 15 0.778435 1 Li px + 132 -0.679870 7 Li px 128 -0.672571 7 Li px + 72 0.664812 5 Li pz 76 0.660330 5 Li pz + 13 -0.555461 1 Li pz 11 0.548420 1 Li px + 127 -0.529157 7 Li s 69 0.521012 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.211460D-02 - MO Center= -1.0D+00, 7.6D-01, -9.8D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.142616D-02 + MO Center= -1.1D+00, 7.6D-01, -1.1D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.640448 6 Li s 131 -3.173840 7 Li s - 73 -3.141857 5 Li s 98 1.982430 6 Li s - 14 1.255976 1 Li s 43 -1.205357 3 H s - 134 1.067925 7 Li pz 74 1.052066 5 Li px - 16 1.002522 1 Li py 132 -0.918312 7 Li px + 102 4.557249 6 Li s 131 -3.082271 7 Li s + 73 -3.045448 5 Li s 14 2.203636 1 Li s + 98 1.835157 6 Li s 43 -1.129884 3 H s + 134 1.043050 7 Li pz 74 1.027520 5 Li px + 16 0.998580 1 Li py 132 -0.894932 7 Li px - Vector 26 Occ=0.000000D+00 E=-4.765589D-02 - MO Center= 1.4D-01, -2.6D+00, 1.5D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.694876D-02 + MO Center= 4.2D-01, -2.6D+00, 4.3D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.200236 1 Li s 73 -2.222914 5 Li s - 131 -2.152498 7 Li s 16 1.262666 1 Li py - 33 -1.229818 2 H s 53 -1.221413 4 H s - 15 1.208769 1 Li px 17 1.173328 1 Li pz - 150 -1.083343 8 H s 98 0.994668 6 Li s + 14 4.538975 1 Li s 73 -2.439655 5 Li s + 131 -2.353033 7 Li s 33 -1.457912 2 H s + 53 -1.449428 4 H s 98 1.391768 6 Li s + 16 1.318826 1 Li py 150 -1.132044 8 H s + 104 1.029863 6 Li py 15 0.992687 1 Li px - Vector 27 Occ=0.000000D+00 E=-4.655116D-02 - MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.577900D-02 + MO Center= -1.2D+00, -1.6D+00, -1.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.955221 7 Li s 73 4.904511 5 Li s - 17 2.272750 1 Li pz 15 -2.215401 1 Li px - 132 -0.877727 7 Li px 76 0.868234 5 Li pz - 127 -0.733556 7 Li s 69 0.722497 5 Li s - 53 -0.472911 4 H s 33 0.462223 2 H s + 131 -5.198720 7 Li s 73 5.150855 5 Li s + 17 2.295270 1 Li pz 15 -2.248969 1 Li px + 132 -0.926253 7 Li px 76 0.917438 5 Li pz + 127 -0.838818 7 Li s 69 0.830466 5 Li s + 53 -0.520431 4 H s 33 0.507332 2 H s - Vector 28 Occ=0.000000D+00 E=-4.294410D-02 - MO Center= -9.6D-01, -5.7D-01, -9.4D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.211813D-02 + MO Center= -1.2D+00, -4.9D-01, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.428776 6 Li s 73 -7.031390 5 Li s - 131 -6.982119 7 Li s 16 2.439513 1 Li py - 10 -2.351984 1 Li s 104 2.174560 6 Li py - 103 -1.786870 6 Li px 105 -1.746146 6 Li pz - 98 1.510346 6 Li s 76 -1.196714 5 Li pz + 102 12.982352 6 Li s 73 -6.737034 5 Li s + 131 -6.661152 7 Li s 10 -2.405704 1 Li s + 16 2.316298 1 Li py 104 1.994892 6 Li py + 98 1.734753 6 Li s 103 -1.633712 6 Li px + 105 -1.597151 6 Li pz 76 -1.193608 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.034778D-02 - MO Center= 5.1D-01, -1.6D+00, 4.9D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.966400D-02 + MO Center= 4.8D-01, -1.5D+00, 4.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.704120 5 Li s 131 -2.655637 7 Li s - 76 1.164570 5 Li pz 132 -1.134693 7 Li px - 74 -0.960189 5 Li px 134 0.960078 7 Li pz - 133 -0.899607 7 Li py 103 -0.887987 6 Li px - 105 0.879513 6 Li pz 75 0.873423 5 Li py + 73 1.230954 5 Li s 131 -1.148262 7 Li s + 133 -1.121251 7 Li py 75 1.089674 5 Li py + 76 0.961983 5 Li pz 17 -0.941372 1 Li pz + 132 -0.929648 7 Li px 15 0.886076 1 Li px + 103 -0.752817 6 Li px 105 0.744227 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.977604D-02 + Vector 30 Occ=0.000000D+00 E=-3.878422D-02 MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.067485 6 Li s 73 -7.642800 5 Li s - 131 -7.489046 7 Li s 14 7.380821 1 Li s - 16 2.672942 1 Li py 76 -1.881628 5 Li pz - 132 -1.867902 7 Li px 98 1.690569 6 Li s - 15 1.409088 1 Li px 17 1.336924 1 Li pz + 102 7.469369 6 Li s 73 -7.042497 5 Li s + 131 -6.868082 7 Li s 14 6.710115 1 Li s + 16 2.497300 1 Li py 98 1.779141 6 Li s + 76 -1.749538 5 Li pz 132 -1.735144 7 Li px + 15 1.335226 1 Li px 17 1.258474 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.560895D-02 - MO Center= -3.1D-01, -1.3D+00, -4.2D-02, r^2= 5.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.505334D-02 + MO Center= -2.1D-01, -1.3D+00, -1.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.573111 7 Li s 73 -22.124847 5 Li s - 17 -6.711089 1 Li pz 15 6.433309 1 Li px - 133 -4.103986 7 Li py 127 3.751994 7 Li s - 75 3.725144 5 Li py 134 -3.709155 7 Li pz - 69 -3.653754 5 Li s 74 3.290939 5 Li px + 131 -22.741360 7 Li s 73 21.836549 5 Li s + 17 6.103339 1 Li pz 15 -5.966622 1 Li px + 127 -3.812639 7 Li s 69 3.752223 5 Li s + 133 3.723709 7 Li py 75 -3.602392 5 Li py + 134 3.535207 7 Li pz 74 -3.355285 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.532046D-02 - MO Center= 6.1D-01, -5.4D-01, 2.9D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.423777D-02 + MO Center= 5.0D-01, -4.9D-01, 3.6D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.998142 1 Li s 73 -20.739201 5 Li s - 131 -17.896666 7 Li s 102 12.336354 6 Li s - 75 3.501399 5 Li py 76 -3.290233 5 Li pz - 74 3.142669 5 Li px 133 2.984628 7 Li py - 132 -2.961600 7 Li px 134 2.787490 7 Li pz + 14 27.633810 1 Li s 73 -19.274912 5 Li s + 131 -18.358836 7 Li s 102 10.680057 6 Li s + 75 3.319341 5 Li py 133 3.125652 7 Li py + 76 -3.059584 5 Li pz 74 2.973337 5 Li px + 132 -2.923586 7 Li px 134 2.901028 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.738815D-02 - MO Center= -6.2D-01, -8.3D-01, -6.5D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.642713D-02 + MO Center= -6.0D-01, -8.5D-01, -6.4D-01, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.275929 1 Li s 102 -15.006576 6 Li s - 16 4.790701 1 Li py 131 -4.047840 7 Li s - 73 -3.823236 5 Li s 104 -3.841545 6 Li py - 74 2.925605 5 Li px 134 2.904630 7 Li pz - 98 2.092828 6 Li s 76 2.006005 5 Li pz + 14 23.572989 1 Li s 102 -16.058963 6 Li s + 16 4.731596 1 Li py 104 -3.894197 6 Li py + 131 -3.676006 7 Li s 73 -3.445065 5 Li s + 74 2.845396 5 Li px 134 2.816835 7 Li pz + 98 2.066320 6 Li s 76 2.048637 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.624901D-02 - MO Center= 6.0D-01, -8.4D-01, 5.7D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.532470D-02 + MO Center= 5.9D-01, -9.2D-01, 5.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.382803 6 Li px 105 -4.365091 6 Li pz - 74 -2.899509 5 Li px 134 2.902401 7 Li pz - 17 1.922706 1 Li pz 15 -1.851900 1 Li px - 132 1.299072 7 Li px 76 -1.201623 5 Li pz - 99 -1.131437 6 Li px 101 1.134172 6 Li pz + 103 4.329216 6 Li px 105 -4.298986 6 Li pz + 74 -2.625655 5 Li px 134 2.633849 7 Li pz + 131 2.376381 7 Li s 73 -2.283746 5 Li s + 17 1.306054 1 Li pz 132 1.306406 7 Li px + 133 -1.289726 7 Li py 75 1.275036 5 Li py - Vector 35 Occ=0.000000D+00 E=-2.534743D-02 - MO Center= 1.2D+00, -1.8D+00, 1.2D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.422097D-02 + MO Center= 1.2D+00, -1.9D+00, 1.2D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.749906 1 Li s 102 -45.461483 6 Li s - 103 8.343442 6 Li px 105 8.241816 6 Li pz - 15 8.115076 1 Li px 17 8.069335 1 Li pz - 131 -3.656740 7 Li s 73 -3.534065 5 Li s - 10 -3.179661 1 Li s 16 1.683658 1 Li py + 14 52.476734 1 Li s 102 -46.088309 6 Li s + 103 8.471134 6 Li px 105 8.367289 6 Li pz + 15 8.146728 1 Li px 17 8.117992 1 Li pz + 131 -3.229840 7 Li s 73 -3.067456 5 Li s + 10 -2.753669 1 Li s 16 1.682135 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.275117D-02 - MO Center= -1.2D+00, 6.3D-01, -1.2D+00, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.158066D-02 + MO Center= -1.2D+00, -2.7D-02, -1.2D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.493503 5 Li s 131 -11.406413 7 Li s - 76 4.661468 5 Li pz 132 -4.657705 7 Li px - 105 2.734078 6 Li pz 103 -2.602353 6 Li px - 33 -2.043832 2 H s 53 2.003383 4 H s - 13 1.639702 1 Li pz 11 -1.614923 1 Li px + 73 4.956733 5 Li s 131 -4.949916 7 Li s + 132 -4.024326 7 Li px 76 3.999433 5 Li pz + 15 3.463532 1 Li px 17 -3.404153 1 Li pz + 105 2.556377 6 Li pz 103 -2.414706 6 Li px + 13 1.852191 1 Li pz 11 -1.824894 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.043238D-02 - MO Center= -3.9D-01, 1.4D+00, -2.2D-01, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.899135D-02 + MO Center= -6.5D-01, 2.1D+00, -1.6D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.089992 5 Li s 131 -21.453519 7 Li s - 15 -8.203763 1 Li px 17 8.060607 1 Li pz - 75 -4.379616 5 Li py 133 4.314887 7 Li py - 74 -4.248630 5 Li px 134 4.208938 7 Li pz - 127 3.993278 7 Li s 69 -3.827434 5 Li s + 73 24.077117 5 Li s 131 -22.703909 7 Li s + 15 -7.764328 1 Li px 17 7.268757 1 Li pz + 75 -4.532057 5 Li py 74 -4.492835 5 Li px + 133 4.429995 7 Li py 134 4.389029 7 Li pz + 127 3.856305 7 Li s 69 -3.440157 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.978645D-02 - MO Center= -1.4D+00, 1.3D-01, -1.5D+00, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-1.873528D-02 + MO Center= -1.1D+00, 2.0D-01, -1.6D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.856507 1 Li s 102 -13.871783 6 Li s - 131 -8.347576 7 Li s 73 -7.398515 5 Li s - 17 5.238150 1 Li pz 15 4.918116 1 Li px - 10 4.737598 1 Li s 69 -4.210470 5 Li s - 127 -4.073207 7 Li s 12 2.456651 1 Li py + 14 31.300847 1 Li s 102 -14.822658 6 Li s + 131 -9.416507 7 Li s 73 -6.872665 5 Li s + 17 5.638445 1 Li pz 10 4.998940 1 Li s + 15 4.839030 1 Li px 69 -4.191548 5 Li s + 127 -3.828195 7 Li s 12 2.440616 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.878627D-02 - MO Center= 5.7D-01, -5.1D-01, 6.1D-01, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.762526D-02 + MO Center= 6.1D-01, -1.1D+00, 6.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.745991 1 Li s 131 -16.724362 7 Li s - 73 -16.192503 5 Li s 102 8.199051 6 Li s - 98 -6.993136 6 Li s 16 5.645392 1 Li py - 53 3.532095 4 H s 134 3.547792 7 Li pz - 33 3.465953 2 H s 74 3.394825 5 Li px + 14 25.941086 1 Li s 131 -16.626082 7 Li s + 73 -15.812790 5 Li s 98 -7.243336 6 Li s + 102 6.433325 6 Li s 16 5.972864 1 Li py + 134 3.592623 7 Li pz 74 3.388974 5 Li px + 53 3.300065 4 H s 33 3.201405 2 H s - Vector 40 Occ=0.000000D+00 E=-1.456277D-02 - MO Center= -5.1D-02, -9.7D-01, -4.5D-02, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.342538D-02 + MO Center= -1.9D-01, -6.5D-01, -1.8D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.841541 1 Li s 102 -31.384951 6 Li s - 10 8.906542 1 Li s 98 -5.499914 6 Li s - 103 4.819156 6 Li px 105 4.758223 6 Li pz - 15 3.806940 1 Li px 17 3.802647 1 Li pz - 131 -3.096928 7 Li s 16 2.985262 1 Li py + 14 33.865136 1 Li s 102 -33.721995 6 Li s + 10 9.184982 1 Li s 98 -5.281064 6 Li s + 103 5.251014 6 Li px 105 5.181798 6 Li pz + 15 3.607841 1 Li px 17 3.596146 1 Li pz + 11 3.092107 1 Li px 13 3.067811 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.794533D-03 - MO Center= -4.9D-01, -4.5D-01, -4.7D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-6.660693D-03 + MO Center= -5.5D-01, -6.1D-01, -5.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.664884 6 Li s 14 -23.997192 1 Li s - 98 6.392580 6 Li s 103 -4.365132 6 Li px - 105 -4.290858 6 Li pz 15 -4.135874 1 Li px - 17 -4.102908 1 Li pz 73 -3.356277 5 Li s - 131 -3.270762 7 Li s 43 3.122192 3 H s + 102 23.977485 6 Li s 14 -19.825466 1 Li s + 98 6.319526 6 Li s 15 -3.683266 1 Li px + 17 -3.650759 1 Li pz 103 -3.404981 6 Li px + 105 -3.345627 6 Li pz 43 2.991167 3 H s + 73 -2.628547 5 Li s 131 -2.551706 7 Li s - Vector 42 Occ=0.000000D+00 E=-1.174120D-03 - MO Center= -2.9D-01, 1.0D+00, -2.7D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-5.682594D-04 + MO Center= -2.4D-01, 1.2D+00, -2.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.647058 1 Li s 73 -11.442165 5 Li s - 131 -11.492033 7 Li s 10 5.190549 1 Li s - 102 3.561992 6 Li s 69 -2.941980 5 Li s - 127 -2.925364 7 Li s 16 2.860125 1 Li py - 134 2.176753 7 Li pz 74 2.136286 5 Li px + 14 19.476073 1 Li s 131 -11.580150 7 Li s + 73 -11.509957 5 Li s 10 4.731318 1 Li s + 102 3.846110 6 Li s 16 2.908783 1 Li py + 69 -2.685801 5 Li s 127 -2.665168 7 Li s + 134 2.210137 7 Li pz 74 2.164577 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.056216D-03 - MO Center= -6.0D-01, -1.4D+00, -6.0D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.891148D-03 + MO Center= -5.8D-01, -1.4D+00, -5.8D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.851033 5 Li s 131 -9.717594 7 Li s - 17 4.019935 1 Li pz 15 -3.995099 1 Li px - 74 -1.239659 5 Li px 134 1.229438 7 Li pz - 75 -1.170928 5 Li py 133 1.140492 7 Li py - 99 -1.040360 6 Li px 101 1.022675 6 Li pz + 73 9.590733 5 Li s 131 -9.418326 7 Li s + 15 -3.919461 1 Li px 17 3.936928 1 Li pz + 74 -1.192992 5 Li px 134 1.175526 7 Li pz + 75 -1.159307 5 Li py 133 1.120775 7 Li py + 99 -1.024296 6 Li px 101 1.002998 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.882583D-03 - MO Center= -7.3D-01, 7.0D-01, -7.4D-01, r^2= 4.6D+01 + Vector 44 Occ=0.000000D+00 E= 7.505366D-03 + MO Center= -7.2D-01, 7.1D-01, -7.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.985495 1 Li s 73 -13.447140 5 Li s - 131 -13.264055 7 Li s 102 -5.475957 6 Li s - 15 3.909692 1 Li px 17 3.852165 1 Li pz - 16 2.649836 1 Li py 76 -2.440279 5 Li pz - 132 -2.368167 7 Li px 134 2.312503 7 Li pz + 14 32.421104 1 Li s 73 -13.341554 5 Li s + 131 -13.209193 7 Li s 102 -5.208449 6 Li s + 15 3.821896 1 Li px 17 3.784235 1 Li pz + 16 2.609585 1 Li py 76 -2.484561 5 Li pz + 132 -2.416093 7 Li px 134 2.279863 7 Li pz - Vector 45 Occ=0.000000D+00 E= 9.332027D-03 - MO Center= -2.0D-01, -2.6D-01, -2.8D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 9.749947D-03 + MO Center= -3.1D-01, -2.5D-01, -3.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.623763 1 Li s 102 -11.654097 6 Li s - 10 8.645449 1 Li s 69 -6.131472 5 Li s - 127 -6.141246 7 Li s 98 -4.301635 6 Li s - 13 2.653338 1 Li pz 11 2.626282 1 Li px - 12 2.011928 1 Li py 16 1.904077 1 Li py + 14 14.178409 1 Li s 102 -11.436146 6 Li s + 10 8.771828 1 Li s 69 -6.278731 5 Li s + 127 -6.310049 7 Li s 98 -4.546286 6 Li s + 11 2.687065 1 Li px 13 2.670177 1 Li pz + 16 2.219233 1 Li py 12 2.188695 1 Li py - Vector 46 Occ=0.000000D+00 E= 9.528231D-03 - MO Center= -4.1D-01, -1.1D+00, -3.5D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.136883D-02 + MO Center= -3.4D-01, -9.3D-01, -3.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.505010 7 Li s 73 14.412504 5 Li s - 33 -5.535400 2 H s 53 5.481751 4 H s - 15 -3.626075 1 Li px 17 3.582337 1 Li pz - 133 2.561456 7 Li py 75 -2.523334 5 Li py - 134 1.796090 7 Li pz 74 -1.772173 5 Li px + 73 13.961947 5 Li s 131 -13.972987 7 Li s + 33 -5.508110 2 H s 53 5.489602 4 H s + 17 3.633025 1 Li pz 15 -3.607729 1 Li px + 75 -2.659190 5 Li py 133 2.647820 7 Li py + 134 1.701125 7 Li pz 74 -1.668452 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.511373D-02 - MO Center= -5.4D-01, 5.3D-01, -5.4D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.616358D-02 + MO Center= -6.0D-01, 4.7D-01, -5.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.984098 5 Li s 131 -13.047485 7 Li s - 127 2.819774 7 Li s 69 -2.779454 5 Li s - 134 2.587132 7 Li pz 74 -2.524053 5 Li px - 76 2.481304 5 Li pz 132 -2.448752 7 Li px - 33 -2.078978 2 H s 53 2.021671 4 H s + 73 15.786974 5 Li s 131 -15.734797 7 Li s + 127 3.114959 7 Li s 69 -3.050636 5 Li s + 134 2.949995 7 Li pz 74 -2.878641 5 Li px + 33 -2.840991 2 H s 76 2.827667 5 Li pz + 132 -2.761970 7 Li px 53 2.734618 4 H s - Vector 48 Occ=0.000000D+00 E= 1.777667D-02 - MO Center= 3.3D-01, -1.3D+00, 3.0D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.773890D-02 + MO Center= 3.7D-01, -1.4D+00, 3.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.544488 6 Li s 131 -9.937027 7 Li s - 73 -9.838604 5 Li s 98 -8.438318 6 Li s - 53 2.899788 4 H s 33 2.871196 2 H s - 103 -2.816515 6 Li px 105 -2.740242 6 Li pz - 132 -2.473463 7 Li px 76 -2.451989 5 Li pz + 102 21.394610 6 Li s 131 -10.488524 7 Li s + 73 -10.131520 5 Li s 98 -8.593952 6 Li s + 53 3.055263 4 H s 33 2.975988 2 H s + 103 -2.984571 6 Li px 105 -2.878139 6 Li pz + 132 -2.564901 7 Li px 76 -2.500826 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.309037D-02 - MO Center= -7.8D-01, -1.3D+00, -7.6D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.344090D-02 + MO Center= -8.0D-01, -1.3D+00, -7.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.596611 6 Li s 73 -11.801892 5 Li s - 131 -11.835015 7 Li s 14 11.711026 1 Li s - 98 -10.087741 6 Li s 10 4.790943 1 Li s - 33 3.145354 2 H s 53 3.089624 4 H s - 16 2.529485 1 Li py 11 2.434406 1 Li px + 102 13.054000 6 Li s 73 -11.458255 5 Li s + 131 -11.387313 7 Li s 14 10.426981 1 Li s + 98 -9.840267 6 Li s 10 4.593992 1 Li s + 33 2.983703 2 H s 53 2.927105 4 H s + 16 2.427253 1 Li py 11 2.375173 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.608949D-02 - MO Center= -2.9D-01, -7.1D-01, -3.1D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.701151D-02 + MO Center= -2.4D-01, -8.7D-01, -2.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.251891 7 Li s 73 23.073923 5 Li s - 17 5.802631 1 Li pz 15 -5.605193 1 Li px - 33 3.713693 2 H s 53 -3.653492 4 H s - 75 -3.631692 5 Li py 133 3.610294 7 Li py - 134 3.366872 7 Li pz 74 -3.269247 5 Li px + 131 -21.139261 7 Li s 73 20.850912 5 Li s + 17 5.290860 1 Li pz 15 -5.066151 1 Li px + 33 4.406726 2 H s 53 -4.302980 4 H s + 75 -3.383815 5 Li py 133 3.376848 7 Li py + 134 2.995251 7 Li pz 74 -2.881766 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.040564D-02 - MO Center= 2.1D-01, -4.4D-01, 1.4D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 3.052332D-02 + MO Center= 2.0D-01, -4.3D-01, 1.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.527573 5 Li s 14 -5.002361 1 Li s - 131 -4.260832 7 Li s 103 -3.094900 6 Li px - 127 2.930238 7 Li s 102 2.624106 6 Li s - 69 -2.357831 5 Li s 105 2.245489 6 Li pz - 76 1.961352 5 Li pz 101 -1.865020 6 Li pz + 73 6.189318 5 Li s 14 -4.647861 1 Li s + 131 -3.942484 7 Li s 103 -3.016951 6 Li px + 127 2.800059 7 Li s 69 -2.336455 5 Li s + 102 2.289320 6 Li s 105 2.272254 6 Li pz + 76 1.927945 5 Li pz 101 -1.839559 6 Li pz - Vector 52 Occ=0.000000D+00 E= 3.071967D-02 - MO Center= -1.8D-01, -1.1D+00, -1.8D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.094624D-02 + MO Center= -2.0D-01, -1.2D+00, -1.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.742460 1 Li s 102 -19.366555 6 Li s - 131 -9.326748 7 Li s 73 -8.185112 5 Li s - 15 4.551507 1 Li px 17 4.342637 1 Li pz - 53 4.223247 4 H s 33 3.838456 2 H s - 105 3.628746 6 Li pz 10 -3.500543 1 Li s + 14 39.258577 1 Li s 102 -18.875946 6 Li s + 131 -10.129485 7 Li s 73 -9.284182 5 Li s + 15 4.664052 1 Li px 17 4.428542 1 Li pz + 53 4.317357 4 H s 33 3.860437 2 H s + 105 3.538724 6 Li pz 10 -3.104664 1 Li s - Vector 53 Occ=0.000000D+00 E= 3.824622D-02 - MO Center= 1.5D-01, -4.6D-01, 1.5D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.842794D-02 + MO Center= 9.0D-02, -4.1D-01, 9.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.530558 5 Li s 127 5.544851 7 Li s - 98 -5.412941 6 Li s 102 4.386593 6 Li s - 100 -2.786687 6 Li py 10 -2.523988 1 Li s - 72 2.487981 5 Li pz 128 2.492097 7 Li px - 53 -2.210533 4 H s 33 -2.194486 2 H s + 69 5.506421 5 Li s 127 5.524938 7 Li s + 98 -5.285602 6 Li s 102 5.187361 6 Li s + 14 -4.346189 1 Li s 100 -2.767153 6 Li py + 53 -2.627042 4 H s 33 -2.598408 2 H s + 72 2.487340 5 Li pz 128 2.496433 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.822768D-02 - MO Center= -9.2D-01, -1.3D+00, -9.0D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.876264D-02 + MO Center= -9.0D-01, -1.3D+00, -8.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.324256 1 Li s 10 -16.028966 1 Li s - 73 -10.484442 5 Li s 131 -10.497899 7 Li s - 102 -6.214246 6 Li s 98 6.170623 6 Li s - 127 4.113310 7 Li s 69 4.089119 5 Li s - 16 3.539627 1 Li py 15 2.877869 1 Li px + 14 27.560723 1 Li s 10 -16.153005 1 Li s + 73 -10.064179 5 Li s 131 -10.073890 7 Li s + 102 -6.354443 6 Li s 98 6.106523 6 Li s + 127 4.467490 7 Li s 69 4.440884 5 Li s + 16 3.409720 1 Li py 15 2.825101 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.883868D-02 - MO Center= -6.8D-01, 1.5D-01, -6.7D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.849839D-02 + MO Center= -5.9D-01, 3.4D-01, -5.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.360603 6 Li s 14 18.165954 1 Li s - 15 3.565091 1 Li px 17 3.537411 1 Li pz - 150 3.299896 8 H s 103 3.244258 6 Li px - 105 3.204415 6 Li pz 69 -3.111890 5 Li s - 127 -3.099930 7 Li s 43 -3.063879 3 H s + 102 -21.242577 6 Li s 14 19.710016 1 Li s + 15 3.788573 1 Li px 17 3.757972 1 Li pz + 150 3.582809 8 H s 103 3.530828 6 Li px + 105 3.487658 6 Li pz 43 -3.403515 3 H s + 69 -2.868692 5 Li s 127 -2.855850 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.644535D-02 - MO Center= -8.1D-01, -1.0D+00, -7.9D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.553698D-02 + MO Center= -8.1D-01, -1.2D+00, -8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.617444 5 Li s 127 -4.599576 7 Li s - 73 -4.199901 5 Li s 131 4.100205 7 Li s - 13 3.088599 1 Li pz 11 -2.994312 1 Li px - 17 -2.532159 1 Li pz 15 2.466110 1 Li px - 130 1.830175 7 Li pz 70 -1.764565 5 Li px + 127 -4.156047 7 Li s 69 4.127445 5 Li s + 73 -3.560665 5 Li s 131 3.466803 7 Li s + 13 2.998484 1 Li pz 11 -2.947953 1 Li px + 17 -2.454929 1 Li pz 15 2.354618 1 Li px + 130 1.692162 7 Li pz 70 -1.635279 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.742599D-02 - MO Center= -9.0D-02, 8.7D-01, -1.1D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.701425D-02 + MO Center= -1.9D-01, 6.5D-01, -2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.192447 6 Li s 14 21.946717 1 Li s - 43 -4.920196 3 H s 150 4.305109 8 H s - 103 3.464310 6 Li px 105 3.418632 6 Li pz - 98 -3.048630 6 Li s 69 3.028097 5 Li s - 127 2.818229 7 Li s 15 2.476372 1 Li px + 102 -21.385208 6 Li s 14 19.992270 1 Li s + 43 -4.731432 3 H s 150 4.089612 8 H s + 98 -3.280616 6 Li s 103 3.163251 6 Li px + 105 3.127028 6 Li pz 69 3.106811 5 Li s + 127 2.865855 7 Li s 15 2.142010 1 Li px - Vector 58 Occ=0.000000D+00 E= 6.965635D-02 - MO Center= -3.9D-01, -7.8D-01, -3.3D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.127387D-02 + MO Center= -3.8D-01, -5.8D-01, 2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.185927 1 Li s 33 -7.827653 2 H s - 53 -7.361425 4 H s 102 -7.276809 6 Li s - 10 5.019976 1 Li s 98 2.631626 6 Li s - 11 1.821401 1 Li px 13 1.679812 1 Li pz - 131 -1.550695 7 Li s 12 1.382590 1 Li py + 33 -8.771208 2 H s 14 8.491789 1 Li s + 102 -6.775182 6 Li s 131 -6.615716 7 Li s + 73 4.776000 5 Li s 10 4.097847 1 Li s + 127 3.551421 7 Li s 53 -2.461338 4 H s + 69 -2.199210 5 Li s 17 2.067567 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.038932D-02 - MO Center= 3.2D-01, -4.5D-01, 2.9D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.133271D-02 + MO Center= 2.6D-01, -5.2D-01, -2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.400816 5 Li s 131 -8.297148 7 Li s - 53 5.052162 4 H s 33 -4.369944 2 H s - 127 3.735851 7 Li s 69 -3.661292 5 Li s - 134 1.767800 7 Li pz 74 -1.717492 5 Li px - 76 1.692559 5 Li pz 132 -1.653043 7 Li px + 53 8.533677 4 H s 14 -7.361736 1 Li s + 73 7.151791 5 Li s 102 5.820973 6 Li s + 131 -5.507951 7 Li s 10 -3.650450 1 Li s + 69 -3.642551 5 Li s 127 2.657328 7 Li s + 15 -2.049707 1 Li px 52 -1.585562 4 H s - Vector 60 Occ=0.000000D+00 E= 8.697444D-02 - MO Center= 3.1D-01, -6.4D-01, 3.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.689586D-02 + MO Center= 3.3D-01, -6.1D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.423622 1 Li s 98 -8.177209 6 Li s - 10 5.767039 1 Li s 33 4.246857 2 H s - 53 4.255257 4 H s 73 -4.221598 5 Li s - 131 -4.242138 7 Li s 127 -3.192167 7 Li s - 69 -3.175129 5 Li s 102 -3.080932 6 Li s + 14 11.681961 1 Li s 98 -8.611493 6 Li s + 10 5.442916 1 Li s 33 4.854204 2 H s + 53 4.873305 4 H s 131 -4.129141 7 Li s + 73 -4.103342 5 Li s 69 -3.183323 5 Li s + 127 -3.199124 7 Li s 99 2.574190 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.217645D-01 - MO Center= -1.7D-01, -3.4D-01, -1.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.214759D-01 + MO Center= -1.6D-01, -4.4D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.272708 6 Li s 14 -2.005709 1 Li s - 10 -1.932525 1 Li s 131 1.629040 7 Li s - 73 1.594107 5 Li s 102 -1.318150 6 Li s - 94 -0.882614 6 Li s 127 0.873525 7 Li s - 32 0.865748 2 H s 52 0.865664 4 H s + 98 -2.563285 6 Li s 10 2.519371 1 Li s + 14 2.387676 1 Li s 131 -1.645262 7 Li s + 73 -1.612363 5 Li s 102 1.038822 6 Li s + 127 -1.022613 7 Li s 69 -1.011886 5 Li s + 99 0.970729 6 Li px 94 0.947424 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.246064D-01 - MO Center= -4.8D-01, 1.3D-01, -3.7D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.252564D-01 + MO Center= -5.2D-01, 1.3D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.769767 5 Li s 131 -0.700817 7 Li s - 142 -0.631210 7 Li dxy 87 0.594687 5 Li dyz - 32 0.561576 2 H s 52 -0.558129 4 H s - 83 -0.429571 5 Li dxx 146 0.429140 7 Li dzz - 143 0.380687 7 Li dxz 85 -0.364563 5 Li dxz + 73 0.783056 5 Li s 131 -0.711069 7 Li s + 142 -0.663323 7 Li dxy 87 0.610904 5 Li dyz + 52 -0.518222 4 H s 32 0.507186 2 H s + 143 0.412594 7 Li dxz 146 0.400069 7 Li dzz + 83 -0.385260 5 Li dxx 85 -0.377262 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.265074D-01 - MO Center= -3.3D-01, -3.5D-01, -4.4D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.265382D-01 + MO Center= -3.0D-01, -3.0D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.573068 1 Li s 14 3.256590 1 Li s - 98 -2.935962 6 Li s 69 -2.284686 5 Li s - 127 -2.276603 7 Li s 12 1.312214 1 Li py - 11 1.230567 1 Li px 13 1.222083 1 Li pz - 33 1.171879 2 H s 53 1.144106 4 H s + 10 5.137792 1 Li s 14 2.916080 1 Li s + 98 -2.381642 6 Li s 69 -2.090486 5 Li s + 127 -2.080217 7 Li s 12 1.367341 1 Li py + 102 -1.323555 6 Li s 33 1.148857 2 H s + 11 1.121936 1 Li px 13 1.120855 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.352486D-01 - MO Center= 7.8D-02, -7.0D-01, 5.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.332320D-01 + MO Center= 7.8D-02, -7.0D-01, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.710983 2 H s 53 -3.707111 4 H s - 13 -0.893427 1 Li pz 11 0.859755 1 Li px - 52 0.813581 4 H s 32 -0.797386 2 H s - 116 0.644786 6 Li dyz 113 -0.632729 6 Li dxy - 95 0.509094 6 Li px 97 -0.510605 6 Li pz + 33 3.862862 2 H s 53 -3.851981 4 H s + 52 0.890905 4 H s 13 -0.881517 1 Li pz + 32 -0.869756 2 H s 11 0.845824 1 Li px + 116 0.664158 6 Li dyz 113 -0.652597 6 Li dxy + 95 0.491002 6 Li px 97 -0.489102 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.652017D-01 - MO Center= -1.4D-01, -6.2D-01, -9.5D-02, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.648117D-01 + MO Center= -1.5D-01, -6.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.152107 1 Li s 14 2.810021 1 Li s - 73 -2.320389 5 Li s 131 -2.309419 7 Li s - 33 2.243044 2 H s 53 2.167836 4 H s - 69 -2.054664 5 Li s 127 -2.055982 7 Li s - 102 2.004144 6 Li s 12 1.503019 1 Li py + 10 4.052546 1 Li s 14 3.045345 1 Li s + 33 2.536302 2 H s 73 -2.487866 5 Li s + 131 -2.482165 7 Li s 53 2.460031 4 H s + 102 2.154712 6 Li s 69 -2.118244 5 Li s + 127 -2.121969 7 Li s 98 -1.785226 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.671215D-01 - MO Center= -6.4D-02, -5.9D-01, -9.7D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.670160D-01 + MO Center= -6.3D-02, -5.9D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.224306 4 H s 33 2.176358 2 H s - 131 1.428920 7 Li s 73 -1.394193 5 Li s - 142 0.695184 7 Li dxy 87 -0.677499 5 Li dyz - 84 -0.633486 5 Li dxy 65 0.600408 5 Li s - 123 -0.600828 7 Li s 32 0.596751 2 H s + 53 -2.449439 4 H s 33 2.402174 2 H s + 131 1.355323 7 Li s 73 -1.322777 5 Li s + 84 -0.671286 5 Li dxy 142 0.674266 7 Li dxy + 87 -0.657833 5 Li dyz 145 0.637201 7 Li dyz + 65 0.615022 5 Li s 123 -0.616505 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.752780D-01 - MO Center= -4.6D-01, 7.0D-02, -4.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.761234D-01 + MO Center= -4.7D-01, 7.6D-02, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.105187 5 Li s 131 -2.081799 7 Li s - 33 -1.308873 2 H s 53 1.295245 4 H s - 85 -0.945150 5 Li dxz 143 0.939652 7 Li dxz - 145 0.736568 7 Li dyz 84 -0.727141 5 Li dxy - 15 -0.666704 1 Li px 17 0.668462 1 Li pz + 73 2.237555 5 Li s 131 -2.211190 7 Li s + 33 -1.582245 2 H s 53 1.564996 4 H s + 85 -0.911292 5 Li dxz 143 0.904113 7 Li dxz + 145 0.733710 7 Li dyz 84 -0.721548 5 Li dxy + 15 -0.660451 1 Li px 17 0.660367 1 Li pz - Vector 68 Occ=0.000000D+00 E= 1.990628D-01 - MO Center= -1.9D-01, -7.4D-01, -2.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.983954D-01 + MO Center= -1.6D-01, -7.8D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.109897 2 H s 53 -3.069565 4 H s - 73 -1.147222 5 Li s 131 1.137322 7 Li s - 84 -0.938483 5 Li dxy 145 0.942059 7 Li dyz - 9 -0.899685 1 Li pz 7 0.866800 1 Li px - 101 -0.864681 6 Li pz 99 0.852428 6 Li px + 33 3.711154 2 H s 53 -3.659260 4 H s + 73 -1.515438 5 Li s 131 1.501227 7 Li s + 84 -0.904237 5 Li dxy 145 0.905457 7 Li dyz + 9 -0.892864 1 Li pz 101 -0.891163 6 Li pz + 99 0.878016 6 Li px 7 0.858601 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.050615D-01 - MO Center= -1.1D-01, -4.9D-01, -1.1D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.049845D-01 + MO Center= -7.2D-02, -5.2D-01, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.233659 1 Li s 10 2.881861 1 Li s - 98 -1.547402 6 Li s 131 -1.239922 7 Li s - 73 -1.200436 5 Li s 142 -0.918846 7 Li dxy - 102 -0.910858 6 Li s 87 -0.906284 5 Li dyz - 11 0.886402 1 Li px 13 0.876476 1 Li pz + 14 2.751050 1 Li s 10 2.305873 1 Li s + 98 -1.489842 6 Li s 131 -1.116737 7 Li s + 73 -1.076623 5 Li s 142 -0.883959 7 Li dxy + 87 -0.871269 5 Li dyz 94 0.850713 6 Li s + 32 -0.795708 2 H s 99 0.793230 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.114473D-01 - MO Center= 1.0D-01, -1.1D+00, 9.7D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.113206D-01 + MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.669186 1 Li s 53 2.550333 4 H s - 127 -2.556914 7 Li s 33 2.532969 2 H s - 69 -2.544602 5 Li s 14 2.150077 1 Li s - 98 -1.662317 6 Li s 131 -1.401203 7 Li s - 73 -1.383260 5 Li s 114 1.300375 6 Li dxz + 10 3.895021 1 Li s 53 2.956861 4 H s + 33 2.926599 2 H s 127 -2.644029 7 Li s + 69 -2.630792 5 Li s 14 2.561510 1 Li s + 98 -2.301817 6 Li s 131 -1.701376 7 Li s + 73 -1.672357 5 Li s 114 1.308258 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.235788D-01 - MO Center= -1.4D-01, -9.7D-01, -1.6D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.226860D-01 + MO Center= -1.9D-01, -9.5D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.423901 6 Li s 98 4.298711 6 Li s - 69 -2.304343 5 Li s 10 2.234533 1 Li s - 127 -2.244102 7 Li s 14 2.184221 1 Li s - 33 -1.207076 2 H s 73 1.174623 5 Li s - 53 -1.073416 4 H s 131 1.071064 7 Li s + 102 -4.213941 6 Li s 98 4.158778 6 Li s + 10 2.469380 1 Li s 69 -2.474835 5 Li s + 127 -2.402884 7 Li s 14 2.386227 1 Li s + 33 -1.096231 2 H s 72 -1.045583 5 Li pz + 128 -1.029971 7 Li px 73 0.987430 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.313034D-01 - MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.311023D-01 + MO Center= -8.9D-01, -1.3D+00, -8.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.107123 4 H s 33 2.034600 2 H s - 52 -1.980982 4 H s 131 1.966814 7 Li s - 32 1.953195 2 H s 73 -1.921996 5 Li s - 24 1.313098 1 Li dxx 29 -1.317891 1 Li dzz - 127 -1.137217 7 Li s 69 1.060702 5 Li s + 53 -2.464127 4 H s 33 2.387260 2 H s + 131 2.190692 7 Li s 73 -2.147817 5 Li s + 52 -2.122078 4 H s 32 2.094871 2 H s + 127 -1.337922 7 Li s 24 1.324665 1 Li dxx + 29 -1.330258 1 Li dzz 69 1.262618 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.443452D-01 - MO Center= 1.1D-01, -1.1D+00, 1.0D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.444552D-01 + MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.147245 1 Li s 98 -5.405746 6 Li s - 33 4.311964 2 H s 53 4.287399 4 H s - 73 -2.387978 5 Li s 131 -2.325133 7 Li s - 10 -1.993030 1 Li s 102 -1.993860 6 Li s - 32 1.872036 2 H s 52 1.820133 4 H s + 14 7.220174 1 Li s 98 -5.718836 6 Li s + 33 4.657490 2 H s 53 4.626343 4 H s + 73 -2.478287 5 Li s 131 -2.406002 7 Li s + 102 -1.862805 6 Li s 32 1.842382 2 H s + 10 -1.821372 1 Li s 52 1.783306 4 H s - Vector 74 Occ=0.000000D+00 E= 2.609332D-01 - MO Center= 3.0D-01, -7.0D-01, 2.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.588002D-01 + MO Center= 2.7D-01, -6.7D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.893581 5 Li s 127 -2.874921 7 Li s - 131 2.485301 7 Li s 73 -2.394210 5 Li s - 53 -2.054501 4 H s 33 1.872125 2 H s - 52 -1.373525 4 H s 87 -1.378674 5 Li dyz - 142 1.336019 7 Li dxy 32 1.275806 2 H s + 69 2.933642 5 Li s 127 -2.912349 7 Li s + 131 2.539699 7 Li s 73 -2.420010 5 Li s + 53 -2.214058 4 H s 33 1.974373 2 H s + 87 -1.384768 5 Li dyz 52 -1.330377 4 H s + 142 1.336155 7 Li dxy 32 1.214493 2 H s - Vector 75 Occ=0.000000D+00 E= 2.738243D-01 - MO Center= -6.1D-01, -9.8D-01, -6.0D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.719762D-01 + MO Center= -5.8D-01, -1.0D+00, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.129486 1 Li s 10 -3.343236 1 Li s - 73 -2.948344 5 Li s 131 -2.864576 7 Li s - 32 2.171691 2 H s 52 2.124817 4 H s - 33 1.747037 2 H s 53 1.718607 4 H s - 98 1.701158 6 Li s 27 1.278524 1 Li dyy + 14 6.854314 1 Li s 10 -3.352062 1 Li s + 73 -3.086286 5 Li s 131 -2.988655 7 Li s + 33 2.456643 2 H s 53 2.421645 4 H s + 32 2.385147 2 H s 52 2.327007 4 H s + 27 1.269266 1 Li dyy 127 -1.223326 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.780827D-01 - MO Center= -1.0D-01, -5.8D-01, -5.5D-02, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.783201D-01 + MO Center= -1.6D-01, -6.4D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.788143 1 Li s 102 -5.670269 6 Li s - 33 -3.070629 2 H s 10 3.035079 1 Li s - 53 -2.996170 4 H s 32 -2.828214 2 H s - 52 -2.703893 4 H s 94 2.682431 6 Li s - 123 2.168553 7 Li s 65 2.081780 5 Li s + 14 6.829288 1 Li s 102 -5.807102 6 Li s + 33 -3.363179 2 H s 53 -3.265950 4 H s + 10 3.209792 1 Li s 32 -2.848182 2 H s + 94 2.848727 6 Li s 52 -2.705025 4 H s + 123 2.200627 7 Li s 65 2.100026 5 Li s - Vector 77 Occ=0.000000D+00 E= 3.056549D-01 - MO Center= -1.9D-02, -4.7D-01, -2.6D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.037830D-01 + MO Center= -2.9D-02, -5.4D-01, -4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.094536 7 Li s 73 6.043215 5 Li s - 52 5.124112 4 H s 32 -5.039436 2 H s - 53 3.184896 4 H s 33 -3.082170 2 H s - 97 2.793478 6 Li pz 65 -2.738256 5 Li s - 123 2.738913 7 Li s 95 -2.594934 6 Li px + 131 -6.075634 7 Li s 73 6.004073 5 Li s + 52 5.349339 4 H s 32 -5.251397 2 H s + 53 3.975131 4 H s 33 -3.834387 2 H s + 97 2.998250 6 Li pz 65 -2.836917 5 Li s + 123 2.831151 7 Li s 95 -2.780895 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.108716D-01 - MO Center= 2.2D-01, -6.4D-01, 2.2D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.105934D-01 + MO Center= 1.7D-01, -6.7D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.510667 6 Li s 14 -8.927495 1 Li s - 10 5.998961 1 Li s 94 -4.756947 6 Li s - 98 -4.370855 6 Li s 95 3.729435 6 Li px - 97 3.611304 6 Li pz 7 3.311446 1 Li px - 9 3.273059 1 Li pz 6 2.986602 1 Li s + 102 9.729414 6 Li s 14 -8.154771 1 Li s + 10 6.294215 1 Li s 94 -4.695087 6 Li s + 98 -4.488973 6 Li s 95 3.624444 6 Li px + 97 3.503745 6 Li pz 7 3.170412 1 Li px + 9 3.135067 1 Li pz 6 2.887107 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.160489D-01 - MO Center= -2.5D-01, 8.4D-01, -2.6D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.166768D-01 + MO Center= -2.4D-01, 9.5D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.067472 6 Li s 10 3.940447 1 Li s - 14 2.116734 1 Li s 69 -1.886287 5 Li s - 127 -1.846724 7 Li s 65 -1.607025 5 Li s - 123 -1.536942 7 Li s 73 1.295232 5 Li s - 131 1.162268 7 Li s 98 -1.122032 6 Li s + 102 4.651162 6 Li s 10 -3.304854 1 Li s + 14 -2.566791 1 Li s 69 1.802540 5 Li s + 127 1.760956 7 Li s 65 1.627596 5 Li s + 123 1.557492 7 Li s 73 -1.359794 5 Li s + 131 -1.235512 7 Li s 149 -1.090345 8 H s - Vector 80 Occ=0.000000D+00 E= 3.339915D-01 - MO Center= -2.0D-01, -5.0D-01, -2.1D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.341175D-01 + MO Center= -1.6D-01, -5.8D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.609109 1 Li s 102 -12.583232 6 Li s - 98 2.894820 6 Li s 26 -2.716273 1 Li dxz - 94 2.313120 6 Li s 95 -2.215792 6 Li px - 97 -2.159441 6 Li pz 7 -2.085308 1 Li px - 9 -2.049568 1 Li pz 103 1.850005 6 Li px + 14 13.055142 1 Li s 102 -12.883084 6 Li s + 98 2.860526 6 Li s 26 -2.765601 1 Li dxz + 94 2.424971 6 Li s 95 -2.280092 6 Li px + 97 -2.218053 6 Li pz 7 -2.199864 1 Li px + 9 -2.159839 1 Li pz 103 1.898713 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.437706D-01 - MO Center= -3.4D-01, 2.9D-01, -5.5D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.433172D-01 + MO Center= -5.9D-01, -1.1D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.827028 1 Li s 102 -3.833965 6 Li s - 131 -1.661768 7 Li s 6 -1.566566 1 Li s - 65 -1.544181 5 Li s 123 -1.247976 7 Li s - 86 1.238758 5 Li dyy 144 1.075294 7 Li dyy - 53 -1.060728 4 H s 69 -0.965499 5 Li s + 73 5.738885 5 Li s 131 -5.732976 7 Li s + 69 -2.469214 5 Li s 127 2.403357 7 Li s + 65 -2.074892 5 Li s 123 1.988608 7 Li s + 28 -1.609880 1 Li dyz 25 1.595796 1 Li dxy + 17 1.516846 1 Li pz 15 -1.465552 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.443638D-01 - MO Center= -6.4D-01, -4.6D-02, -4.6D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.454881D-01 + MO Center= -4.4D-01, 2.8D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.327548 5 Li s 131 -6.137001 7 Li s - 127 2.458059 7 Li s 69 -2.397469 5 Li s - 123 2.141718 7 Li s 65 -2.009511 5 Li s - 25 1.615693 1 Li dxy 15 -1.601999 1 Li px - 7 1.569130 1 Li px 28 -1.570194 1 Li dyz + 14 6.813188 1 Li s 102 -4.096152 6 Li s + 6 -1.433785 1 Li s 123 -1.430415 7 Li s + 65 -1.413800 5 Li s 33 -1.384711 2 H s + 53 -1.378259 4 H s 144 1.210043 7 Li dyy + 86 1.198019 5 Li dyy 73 -1.145460 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.573582D-01 - MO Center= -3.0D-01, -4.1D-02, -2.9D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.574055D-01 + MO Center= -2.2D-01, -1.4D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.431387 7 Li s 73 6.399088 5 Li s - 33 1.539594 2 H s 32 1.526166 2 H s - 52 -1.533197 4 H s 53 -1.533595 4 H s - 65 -1.380050 5 Li s 123 1.378860 7 Li s - 17 1.195100 1 Li pz 97 -1.196070 6 Li pz + 73 5.292810 5 Li s 131 -5.306573 7 Li s + 33 2.259490 2 H s 53 -2.251863 4 H s + 32 2.048890 2 H s 52 -2.037329 4 H s + 97 -1.553587 6 Li pz 95 1.539675 6 Li px + 144 -1.143912 7 Li dyy 86 1.137112 5 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.602902D-01 - MO Center= -5.3D-01, -1.4D-01, -5.1D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.597082D-01 + MO Center= -5.6D-01, 4.0D-02, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.857393 5 Li s 131 -1.864967 7 Li s - 32 -1.496716 2 H s 52 1.478520 4 H s - 69 -1.361996 5 Li s 127 1.344611 7 Li s - 68 -1.021738 5 Li pz 124 1.019763 7 Li px - 17 0.900498 1 Li pz 97 0.901251 6 Li pz + 131 -3.939125 7 Li s 73 3.913227 5 Li s + 69 -1.337772 5 Li s 127 1.317919 7 Li s + 65 -1.268553 5 Li s 123 1.274764 7 Li s + 17 1.242419 1 Li pz 15 -1.212360 1 Li px + 68 -1.042443 5 Li pz 124 1.041574 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.738532D-01 - MO Center= -6.6D-02, -6.4D-01, -7.8D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.739944D-01 + MO Center= -4.6D-02, -5.6D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.065428 1 Li s 102 -2.875839 6 Li s - 94 -1.793718 6 Li s 98 -1.609949 6 Li s - 32 1.400000 2 H s 52 1.380813 4 H s - 65 1.234759 5 Li s 123 1.233872 7 Li s - 6 0.966084 1 Li s 141 -0.906671 7 Li dxx + 14 4.502040 1 Li s 102 -3.346822 6 Li s + 94 -1.905318 6 Li s 98 -1.653593 6 Li s + 32 1.351328 2 H s 52 1.335321 4 H s + 65 1.277953 5 Li s 123 1.278696 7 Li s + 69 1.031110 5 Li s 127 1.028475 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.788661D-01 - MO Center= -5.1D-01, -7.7D-01, -5.2D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.786163D-01 + MO Center= -5.6D-01, -7.8D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.664458 1 Li s 10 -5.774961 1 Li s - 6 -3.510846 1 Li s 73 -3.198466 5 Li s - 131 -3.208817 7 Li s 127 2.857256 7 Li s - 69 2.840510 5 Li s 102 -2.596483 6 Li s - 27 1.822653 1 Li dyy 53 -1.707142 4 H s + 14 8.522860 1 Li s 10 -5.844561 1 Li s + 6 -3.567695 1 Li s 73 -2.861383 5 Li s + 131 -2.863631 7 Li s 69 2.808644 5 Li s + 127 2.822325 7 Li s 102 -2.182354 6 Li s + 27 1.894551 1 Li dyy 53 -1.826060 4 H s - Vector 87 Occ=0.000000D+00 E= 3.842127D-01 - MO Center= 2.6D-01, -6.1D-01, 2.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.869771D-01 + MO Center= 2.8D-01, -6.1D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.623034 2 H s 53 -1.596332 4 H s - 73 -1.457565 5 Li s 131 1.387231 7 Li s - 126 1.070245 7 Li pz 66 -1.054242 5 Li px - 9 0.967874 1 Li pz 7 -0.955341 1 Li px - 52 -0.801727 4 H s 87 -0.797304 5 Li dyz + 33 1.904014 2 H s 53 -1.859940 4 H s + 73 -1.676682 5 Li s 131 1.510241 7 Li s + 66 -1.036263 5 Li px 126 1.037524 7 Li pz + 9 0.901207 1 Li pz 7 -0.893962 1 Li px + 112 -0.812798 6 Li dxx 117 0.814741 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.904778D-01 - MO Center= 6.2D-02, 8.8D-01, 6.5D-02, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 3.895429D-01 + MO Center= 6.8D-02, 5.2D-01, 9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.988844 1 Li s 131 -5.832498 7 Li s - 73 -5.779950 5 Li s 10 -2.153438 1 Li s - 6 -1.966339 1 Li s 16 1.372290 1 Li py - 26 -1.246166 1 Li dxz 43 1.098311 3 H s - 112 1.073592 6 Li dxx 117 1.045632 6 Li dzz + 14 10.697819 1 Li s 131 -5.387401 7 Li s + 73 -5.276347 5 Li s 10 -2.403273 1 Li s + 6 -2.124952 1 Li s 26 -1.305223 1 Li dxz + 16 1.244385 1 Li py 15 1.080412 1 Li px + 17 1.084630 1 Li pz 112 1.070608 6 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.919324D-01 - MO Center= -2.0D-01, -8.6D-01, -1.8D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 3.923820D-01 + MO Center= -1.8D-01, -6.4D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.309651 1 Li s 73 -2.548310 5 Li s - 131 -2.520443 7 Li s 98 -2.297181 6 Li s - 94 -2.078647 6 Li s 102 1.850760 6 Li s - 115 1.101774 6 Li dyy 16 1.087705 1 Li py - 10 1.035092 1 Li s 32 1.004416 2 H s + 14 5.320584 1 Li s 73 -3.459942 5 Li s + 131 -3.414940 7 Li s 98 -2.338071 6 Li s + 94 -2.242023 6 Li s 102 1.708639 6 Li s + 16 1.324871 1 Li py 115 1.227625 6 Li dyy + 11 0.911463 1 Li px 13 0.889625 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.108578D-01 - MO Center= 1.8D-01, -6.3D-01, 1.2D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.098296D-01 + MO Center= 1.8D-01, -6.3D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.906142 2 H s 52 -2.906099 4 H s - 95 2.615900 6 Li px 97 -2.620850 6 Li pz - 112 -1.173765 6 Li dxx 117 1.153288 6 Li dzz - 66 -1.101335 5 Li px 73 1.058657 5 Li s - 131 -1.062986 7 Li s 126 1.056377 7 Li pz + 32 2.672529 2 H s 52 -2.669215 4 H s + 95 2.500856 6 Li px 97 -2.499842 6 Li pz + 66 -1.095212 5 Li px 112 -1.080372 6 Li dxx + 117 1.058879 6 Li dzz 126 1.049639 7 Li pz + 73 0.914439 5 Li s 131 -0.918330 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.195503D-01 - MO Center= 6.3D-01, -1.3D+00, 6.3D-01, r^2= 8.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.195509D-01 + MO Center= 5.0D-01, -1.2D+00, 5.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.118767 6 Li s 97 -1.756133 6 Li pz - 95 -1.689342 6 Li px 26 -1.622437 1 Li dxz - 52 -1.503800 4 H s 96 -1.489421 6 Li py - 32 -1.416987 2 H s 6 -1.338563 1 Li s - 114 1.323480 6 Li dxz 92 1.062779 6 Li py + 102 -2.154215 6 Li s 14 2.073018 1 Li s + 26 1.846125 1 Li dxz 97 1.807785 6 Li pz + 95 1.729400 6 Li px 114 -1.459235 6 Li dxz + 96 1.403820 6 Li py 6 1.306188 1 Li s + 53 1.237033 4 H s 33 1.222522 2 H s - Vector 92 Occ=0.000000D+00 E= 4.244232D-01 - MO Center= -4.8D-01, -5.1D-01, -4.6D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.238262D-01 + MO Center= -3.4D-01, -8.0D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.294017 1 Li s 32 -3.200425 2 H s - 52 -3.123869 4 H s 67 -1.999629 5 Li py - 125 -1.992642 7 Li py 73 -1.737014 5 Li s - 146 1.741249 7 Li dzz 83 1.723567 5 Li dxx - 131 -1.704830 7 Li s 8 -1.687586 1 Li py + 32 3.064727 2 H s 52 2.996225 4 H s + 112 -2.192907 6 Li dxx 117 -2.178734 6 Li dzz + 95 2.118441 6 Li px 67 2.077597 5 Li py + 97 2.076727 6 Li pz 125 2.063676 7 Li py + 24 1.851618 1 Li dxx 29 1.850208 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.274852D-01 - MO Center= -4.4D-01, -1.3D+00, -4.7D-01, r^2= 9.0D+00 + Vector 93 Occ=0.000000D+00 E= 4.276574D-01 + MO Center= -5.1D-01, -1.2D+00, -5.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.665290 1 Li s 7 2.508058 1 Li px - 26 2.369343 1 Li dxz 9 2.351139 1 Li pz - 95 2.253802 6 Li px 97 2.229446 6 Li pz - 114 -2.109053 6 Li dxz 131 -1.986173 7 Li s - 73 -1.959984 5 Li s 112 -1.632799 6 Li dxx + 14 5.684321 1 Li s 26 2.567622 1 Li dxz + 131 -2.380474 7 Li s 73 -2.362562 5 Li s + 7 2.052030 1 Li px 8 -2.055303 1 Li py + 9 1.924338 1 Li pz 114 -1.775808 6 Li dxz + 95 1.424043 6 Li px 97 1.410300 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.388373D-01 - MO Center= -3.8D-01, -1.8D-01, -3.3D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.428910D-01 + MO Center= -3.8D-01, -9.9D-02, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.698257 1 Li pz 7 3.571828 1 Li px - 28 -2.192680 1 Li dyz 146 2.187925 7 Li dzz - 25 2.162237 1 Li dxy 83 -2.145229 5 Li dxx - 126 -2.121194 7 Li pz 33 -2.073937 2 H s - 66 2.072707 5 Li px 53 2.013181 4 H s + 9 -3.555697 1 Li pz 7 3.446685 1 Li px + 28 -2.192386 1 Li dyz 25 2.161339 1 Li dxy + 146 2.156076 7 Li dzz 83 -2.120284 5 Li dxx + 126 -2.063520 7 Li pz 67 2.046277 5 Li py + 125 -2.050070 7 Li py 66 2.019847 5 Li px - Vector 95 Occ=0.000000D+00 E= 4.663230D-01 - MO Center= 1.4D-02, -7.9D-01, 1.7D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.686397D-01 + MO Center= -8.2D-02, -8.6D-01, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.332257 2 H s 52 -4.334154 4 H s - 33 -2.063437 2 H s 53 2.054841 4 H s - 131 -1.675058 7 Li s 73 1.642077 5 Li s - 127 1.196938 7 Li s 69 -1.171100 5 Li s - 67 -1.117785 5 Li py 125 1.121953 7 Li py + 32 4.569652 2 H s 52 -4.567497 4 H s + 33 -1.649253 2 H s 53 1.625932 4 H s + 131 -1.503828 7 Li s 73 1.474048 5 Li s + 9 -1.421549 1 Li pz 7 1.366295 1 Li px + 142 1.105564 7 Li dxy 87 -1.097517 5 Li dyz - Vector 96 Occ=0.000000D+00 E= 4.809738D-01 - MO Center= -2.6D-01, 1.6D-02, -2.7D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.824211D-01 + MO Center= -2.7D-01, 1.6D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.869055 4 H s 32 -2.826451 2 H s - 24 2.767476 1 Li dxx 29 2.752877 1 Li dzz - 7 2.621211 1 Li px 9 2.598590 1 Li pz - 53 1.941183 4 H s 33 1.925885 2 H s - 6 -1.907712 1 Li s 114 -1.861586 6 Li dxz + 52 2.855441 4 H s 32 2.795414 2 H s + 24 -2.755409 1 Li dxx 29 -2.736839 1 Li dzz + 7 -2.595625 1 Li px 9 -2.567223 1 Li pz + 6 2.012507 1 Li s 42 -1.903586 3 H s + 114 1.820523 6 Li dxz 149 1.752019 8 H s - Vector 97 Occ=0.000000D+00 E= 5.101210D-01 - MO Center= 2.0D-01, 1.2D-01, 1.9D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.121282D-01 + MO Center= 2.2D-01, 4.0D-02, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.512181 6 Li s 14 -3.683949 1 Li s - 32 -3.128128 2 H s 52 -3.094056 4 H s - 53 2.981311 4 H s 33 2.964823 2 H s - 10 2.603379 1 Li s 98 -2.529932 6 Li s - 127 -2.166835 7 Li s 69 -2.127770 5 Li s + 102 4.743734 6 Li s 14 -3.961396 1 Li s + 32 -3.579212 2 H s 52 -3.553628 4 H s + 53 2.753003 4 H s 33 2.720342 2 H s + 10 2.428701 1 Li s 98 -2.343975 6 Li s + 127 -2.049617 7 Li s 69 -2.008914 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.246086D-01 + MO Center= 7.8D-02, 9.3D-01, 8.5D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.782308 1 Li px 9 -1.717738 1 Li pz + 33 1.457449 2 H s 53 -1.349871 4 H s + 25 1.248073 1 Li dxy 28 -1.229621 1 Li dyz + 68 -1.209751 5 Li pz 66 1.185518 5 Li px + 32 -1.172822 2 H s 124 1.171511 7 Li px + + Vector 99 Occ=0.000000D+00 E= 5.343015D-01 + MO Center= 2.4D-01, 7.7D-01, 2.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.118063 6 Li s 14 -7.543626 1 Li s + 95 2.902607 6 Li px 97 2.817318 6 Li pz + 112 -2.482840 6 Li dxx 117 -2.438652 6 Li dzz + 43 2.317902 3 H s 149 2.273244 8 H s + 150 -2.190022 8 H s 9 1.981809 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.542720D-01 + MO Center= -3.8D-01, -7.9D-01, -2.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.841097 2 H s 52 -2.797369 4 H s + 33 -1.974524 2 H s 123 -1.978286 7 Li s + 73 1.915944 5 Li s 65 1.869238 5 Li s + 131 -1.851815 7 Li s 53 1.695931 4 H s + 95 1.375136 6 Li px 97 -1.381021 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.583038D-01 + MO Center= -7.3D-02, 4.5D-01, -1.9D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.047830 1 Li s 98 -4.622248 6 Li s + 102 -4.469415 6 Li s 53 3.387889 4 H s + 33 3.211516 2 H s 6 2.548357 1 Li s + 42 2.401105 3 H s 43 -2.380063 3 H s + 10 2.348543 1 Li s 150 2.187208 8 H s + + Vector 102 Occ=0.000000D+00 E= 6.437711D-01 + MO Center= -1.2D-01, -1.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.099863 1 Li s 94 2.990294 6 Li s + 6 2.964960 1 Li s 131 -2.479642 7 Li s + 73 -2.448048 5 Li s 29 -2.351596 1 Li dzz + 24 -2.329536 1 Li dxx 8 -2.289667 1 Li py + 27 -2.288634 1 Li dyy 68 1.712071 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.388494D-01 + MO Center= 1.8D-01, -9.6D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.024078 4 H s 32 3.975355 2 H s + 97 -0.940084 6 Li pz 95 0.887239 6 Li px + 124 -0.806496 7 Li px 68 0.801705 5 Li pz + 65 0.780038 5 Li s 123 -0.734628 7 Li s + 67 -0.653846 5 Li py 125 0.651572 7 Li py + + Vector 104 Occ=0.000000D+00 E= 7.493667D-01 + MO Center= 2.0D-01, -6.5D-01, 1.6D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.076856 6 Li s 14 2.432173 1 Li s + 10 2.221438 1 Li s 32 -2.039996 2 H s + 52 -1.927915 4 H s 98 -1.832661 6 Li s + 102 -1.331684 6 Li s 65 1.307012 5 Li s + 123 1.271425 7 Li s 7 -1.052367 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.668815D-01 + MO Center= -1.3D-01, -1.1D+00, -7.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.152030 1 Li pz 7 2.042454 1 Li px + 29 -1.267035 1 Li dzz 33 1.225385 2 H s + 53 -1.221208 4 H s 123 1.206409 7 Li s + 24 1.199735 1 Li dxx 65 -1.198952 5 Li s + 28 -1.030022 1 Li dyz 25 1.015209 1 Li dxy + + Vector 106 Occ=0.000000D+00 E= 8.073842D-01 + MO Center= 1.4D-01, 6.0D-01, 7.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.561074 1 Li s 102 -1.528253 6 Li s + 32 1.378824 2 H s 52 1.357200 4 H s + 7 -1.331945 1 Li px 94 1.256722 6 Li s + 9 -1.233009 1 Li pz 65 -0.816734 5 Li s + 123 -0.796126 7 Li s 98 0.750125 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.141138D-01 + MO Center= 2.8D-01, 1.2D+00, 2.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.716640 5 Li s 123 0.676395 7 Li s + 47 0.660210 3 H px 154 -0.658384 8 H px + 49 -0.596356 3 H pz 156 0.591555 8 H pz + 112 -0.577558 6 Li dxx 117 0.549162 6 Li dzz + 95 0.504249 6 Li px 59 -0.462792 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.209051D-01 + MO Center= 1.6D-01, 1.5D+00, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.820006 4 H s 32 1.748686 2 H s + 98 1.489948 6 Li s 123 -1.342750 7 Li s + 65 -1.318323 5 Li s 33 -1.033090 2 H s + 53 -0.999732 4 H s 102 -1.000977 6 Li s + 10 -0.943894 1 Li s 73 0.726745 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.346405D-01 + MO Center= 1.6D-01, 6.1D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.244435 7 Li s 32 1.133291 2 H s + 65 1.103609 5 Li s 52 -0.963791 4 H s + 69 0.750511 5 Li s 142 0.733319 7 Li dxy + 127 -0.698479 7 Li s 87 -0.692806 5 Li dyz + 131 0.646086 7 Li s 146 0.617540 7 Li dzz + + Vector 110 Occ=0.000000D+00 E= 8.472043D-01 + MO Center= 1.9D-01, 1.6D+00, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.501354 2 H s 52 1.502966 4 H s + 94 -1.449437 6 Li s 102 1.043497 6 Li s + 155 -1.015768 8 H py 95 1.002393 6 Li px + 97 1.000352 6 Li pz 48 0.977602 3 H py + 98 -0.695556 6 Li s 10 0.634434 1 Li s + + Vector 111 Occ=0.000000D+00 E= 9.001622D-01 + MO Center= 1.5D-01, -4.1D-01, 1.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.050206 6 Li s 123 -1.305762 7 Li s + 65 -1.244884 5 Li s 53 1.183919 4 H s + 33 1.161186 2 H s 115 -1.108611 6 Li dyy + 69 -0.966194 5 Li s 127 -0.960083 7 Li s + 102 0.954089 6 Li s 52 -0.703936 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.083988D+00 + MO Center= -3.3D-01, 2.2D-01, -5.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.724128 5 Li dxy 81 0.679789 5 Li dyz + 139 -0.672201 7 Li dyz 136 -0.656690 7 Li dxy + 77 -0.591501 5 Li dxx 140 0.557613 7 Li dzz + 53 -0.378457 4 H s 87 -0.379802 5 Li dyz + 142 0.368622 7 Li dxy 33 0.363971 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.094624D+00 + MO Center= -4.9D-01, 2.4D-01, -3.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.621817 1 Li s 139 -1.006919 7 Li dyz + 78 -0.995369 5 Li dxy 10 0.860411 1 Li s + 131 -0.701055 7 Li s 73 -0.692978 5 Li s + 136 -0.558196 7 Li dxy 69 -0.531661 5 Li s + 127 -0.524181 7 Li s 145 0.524361 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.100677D+00 + MO Center= 9.4D-01, 2.3D-01, -1.8D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -1.189133 5 Li dxz 53 1.113533 4 H s + 65 -0.966141 5 Li s 78 -0.757610 5 Li dxy + 80 0.731560 5 Li dyy 52 0.720103 4 H s + 97 0.677599 6 Li pz 33 -0.618082 2 H s + 85 0.618953 5 Li dxz 139 0.563537 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.101410D+00 + MO Center= -1.8D+00, 1.9D-01, 1.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 1.172067 7 Li dxz 98 1.045802 6 Li s + 33 -0.949791 2 H s 123 0.890272 7 Li s + 138 -0.779593 7 Li dyy 102 -0.685343 6 Li s + 95 -0.623291 6 Li px 143 -0.620338 7 Li dxz + 32 -0.588654 2 H s 139 0.563221 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.130520D+00 + MO Center= -4.2D-01, 7.6D-02, -4.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.918786 5 Li s 123 -0.916131 7 Li s + 53 0.833045 4 H s 33 -0.820663 2 H s + 137 -0.812881 7 Li dxz 79 0.803527 5 Li dxz + 86 -0.769861 5 Li dyy 144 0.763922 7 Li dyy + 82 -0.742848 5 Li dzz 52 0.726170 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.133489D+00 + MO Center= -5.0D-01, -1.1D-01, -4.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.111558 7 Li s 65 2.050782 5 Li s + 32 1.139174 2 H s 52 -1.134132 4 H s + 131 1.082567 7 Li s 73 -1.069552 5 Li s + 9 0.980758 1 Li pz 7 -0.948869 1 Li px + 145 -0.946124 7 Li dyz 84 0.916364 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.135750D+00 + MO Center= -4.1D-01, -5.7D-01, -4.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.979804 1 Li s 10 3.481669 1 Li s + 98 -1.903566 6 Li s 65 -1.835202 5 Li s + 123 -1.754706 7 Li s 94 -1.530104 6 Li s + 69 -1.426577 5 Li s 127 -1.386192 7 Li s + 27 -1.322743 1 Li dyy 24 -0.794430 1 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.146879D+00 + MO Center= 3.4D-01, -7.5D-01, 1.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.830950 6 Li s 53 -2.396003 4 H s + 33 -2.238595 2 H s 102 -1.920426 6 Li s + 10 1.788603 1 Li s 98 1.765535 6 Li s + 131 1.298564 7 Li s 65 1.211861 5 Li s + 73 1.202917 5 Li s 52 -1.175333 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.151036D+00 + MO Center= -8.7D-02, -1.9D-01, -5.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.898956 6 Li s 65 1.189833 5 Li s + 115 -1.190948 6 Li dyy 112 -1.179503 6 Li dxx + 82 -0.973877 5 Li dzz 117 -0.946097 6 Li dzz + 33 0.906769 2 H s 32 0.877307 2 H s + 83 -0.756960 5 Li dxx 135 -0.731838 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.152838D+00 + MO Center= -1.6D-01, -5.7D-01, 4.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.141472 7 Li s 65 -1.631046 5 Li s + 53 1.442428 4 H s 33 -1.414459 2 H s + 52 1.202268 4 H s 32 -1.055166 2 H s + 131 -1.049002 7 Li s 73 1.019767 5 Li s + 146 -0.976656 7 Li dzz 127 0.850786 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.166663D+00 + MO Center= 3.6D-01, -1.4D+00, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.351397 1 Li s 94 2.174469 6 Li s + 98 1.075460 6 Li s 14 -0.961525 1 Li s + 108 0.959797 6 Li dxz 112 -0.940172 6 Li dxx + 117 -0.937890 6 Li dzz 110 0.872569 6 Li dyz + 107 0.860120 6 Li dxy 69 -0.838352 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.172630D+00 + MO Center= -5.4D-01, -1.3D+00, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.969496 6 Li s 6 0.882684 1 Li s + 21 -0.832833 1 Li dyy 22 -0.794740 1 Li dyz + 123 -0.790666 7 Li s 19 -0.777378 1 Li dxy + 65 -0.756017 5 Li s 28 0.692160 1 Li dyz + 112 -0.694858 6 Li dxx 25 0.679175 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191512D+00 + MO Center= 8.7D-01, -1.4D+00, 8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.685274 5 Li s 107 -1.297521 6 Li dxy + 110 1.301184 6 Li dyz 123 -1.259269 7 Li s + 52 1.051441 4 H s 32 -0.922396 2 H s + 88 -0.810629 5 Li dzz 33 -0.754521 2 H s + 86 -0.746347 5 Li dyy 113 0.711953 6 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.193757D+00 + MO Center= 1.2D-01, -1.2D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105957 1 Li s 94 -3.955397 6 Li s + 123 1.950599 7 Li s 65 1.795875 5 Li s + 27 -1.496660 1 Li dyy 98 -1.483976 6 Li s + 114 -1.454572 6 Li dxz 102 1.356906 6 Li s + 108 1.349809 6 Li dxz 26 1.240784 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.195033D+00 + MO Center= -9.4D-01, -1.4D+00, -9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.669965 2 H s 53 -1.567490 4 H s + 123 -1.312091 7 Li s 131 1.206279 7 Li s + 73 -1.184721 5 Li s 65 0.910299 5 Li s + 19 0.860545 1 Li dxy 22 -0.832315 1 Li dyz + 23 0.804155 1 Li dzz 28 0.790868 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.205019D+00 + MO Center= -2.2D-01, -1.3D+00, -2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.081719 1 Li s 94 -1.802038 6 Li s + 98 -1.340870 6 Li s 32 -1.002059 2 H s + 102 1.002378 6 Li s 52 -0.994173 4 H s + 14 -0.959418 1 Li s 19 0.955004 1 Li dxy + 22 0.925051 1 Li dyz 115 0.811603 6 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.249208D+00 + MO Center= -6.3D-01, -1.0D+00, -6.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.343581 6 Li s 10 -2.113286 1 Li s + 20 1.515346 1 Li dxz 6 -1.496380 1 Li s + 69 1.285434 5 Li s 127 1.290714 7 Li s + 26 -1.075880 1 Li dxz 115 -0.995502 6 Li dyy + 112 -0.958429 6 Li dxx 117 -0.948777 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.282990D+00 + MO Center= -8.9D-01, -1.1D+00, -8.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.269404 5 Li s 28 -1.249951 1 Li dyz + 25 1.230105 1 Li dxy 123 1.223966 7 Li s + 22 1.117268 1 Li dyz 19 -1.097517 1 Li dxy + 9 -0.953149 1 Li pz 7 0.925773 1 Li px + 24 0.638962 1 Li dxx 29 -0.641329 1 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.318276D+00 + MO Center= 2.4D-01, 2.6D+00, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.141453 3 H s 148 -6.160208 8 H s + 47 2.761836 3 H px 49 2.741546 3 H pz + 154 2.751549 8 H px 156 2.731842 8 H pz + 14 1.752491 1 Li s 102 -1.579547 6 Li s + 6 -1.465166 1 Li s 42 1.211905 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.378309D+00 + MO Center= 2.2D-01, -7.6D-01, 2.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.856247 7 Li s 65 2.818017 5 Li s + 98 -1.285052 6 Li s 146 -1.215565 7 Li dzz + 83 -1.198509 5 Li dxx 14 1.191319 1 Li s + 148 -1.045504 8 H s 141 -1.033560 7 Li dxx + 88 -1.022373 5 Li dzz 144 -0.998366 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.441155D+00 + MO Center= 1.2D-01, -6.6D-01, 1.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.751376 5 Li s 123 -9.690218 7 Li s + 83 -3.370534 5 Li dxx 146 3.355328 7 Li dzz + 86 -3.334738 5 Li dyy 144 3.314118 7 Li dyy + 88 -3.264788 5 Li dzz 141 3.245904 7 Li dxx + 80 -1.829100 5 Li dyy 138 1.825847 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.453156D+00 + MO Center= -4.3D-01, -2.0D-01, -4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.867424 5 Li s 123 13.648118 7 Li s + 6 9.351192 1 Li s 94 5.214493 6 Li s + 88 -4.739722 5 Li dzz 86 -4.656412 5 Li dyy + 141 -4.663612 7 Li dxx 83 -4.612669 5 Li dxx + 144 -4.583395 7 Li dyy 146 -4.550279 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.476793D+00 + MO Center= -2.2D-01, -1.4D-01, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.046931 7 Li s 65 12.799824 5 Li s + 141 4.355097 7 Li dxx 88 -4.270210 5 Li dzz + 144 4.285613 7 Li dyy 86 -4.202130 5 Li dyy + 146 4.179753 7 Li dzz 83 -4.095233 5 Li dxx + 140 2.319368 7 Li dzz 77 -2.277364 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.526921D+00 + MO Center= 2.3D-01, -1.2D+00, 2.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.785153 6 Li s 6 11.554206 1 Li s + 65 -7.912404 5 Li s 123 -7.916792 7 Li s + 112 -6.142783 6 Li dxx 117 -6.143348 6 Li dzz + 115 -5.866900 6 Li dyy 27 -4.173466 1 Li dyy + 24 -3.968766 1 Li dxx 29 -3.982003 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.567041D+00 + MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.114592 1 Li s 94 -13.568903 6 Li s + 24 -6.539542 1 Li dxx 29 -6.530932 1 Li dzz + 27 -5.997566 1 Li dyy 112 5.311761 6 Li dxx + 117 5.295850 6 Li dzz 115 4.542040 6 Li dyy + 123 -3.405972 7 Li s 65 -3.362715 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.252870D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.442890 1 Li s 131 -1.937121 7 Li s + 73 -1.919779 5 Li s 148 1.791554 8 H s + 41 1.219913 3 H s 147 -1.196805 8 H s + 149 -1.197217 8 H s 42 -1.181228 3 H s + 40 -1.052334 3 H s 43 0.780939 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.342776D+00 + MO Center= 2.5D-01, 2.8D+00, 2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.153777 6 Li s 41 3.728773 3 H s + 14 -3.527353 1 Li s 148 -3.510229 8 H s + 42 -2.224908 3 H s 149 2.021880 8 H s + 43 1.774322 3 H s 150 -1.616142 8 H s + 40 -1.173830 3 H s 147 1.027271 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.379115D+00 + MO Center= 1.9D-01, -1.1D+00, 1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.128297 4 H s 32 3.050743 2 H s + 51 -2.041616 4 H s 31 -1.995224 2 H s + 53 -1.833770 4 H s 33 -1.804638 2 H s + 98 1.442589 6 Li s 50 1.184412 4 H s + 30 1.157303 2 H s 6 0.905401 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.394192D+00 + MO Center= 1.7D-01, -1.2D+00, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.400655 2 H s 52 -3.329772 4 H s + 31 -2.067558 2 H s 51 2.019458 4 H s + 33 -1.313255 2 H s 53 1.270445 4 H s + 30 1.186197 2 H s 50 -1.158466 4 H s + 97 -0.740266 6 Li pz 95 0.735058 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.203382D+00 + MO Center= 2.9D-01, 2.8D+00, 3.0D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.620414 8 H s 14 0.594577 1 Li s + 41 0.596244 3 H s 44 0.524602 3 H px + 46 0.520697 3 H pz 151 -0.523032 8 H px + 153 -0.519767 8 H pz 42 -0.443856 3 H s + 47 -0.411518 3 H px 49 -0.408458 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.558456D+00 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.717529 5 Li s 123 -0.704659 7 Li s + 153 0.613496 8 H pz 151 -0.608590 8 H px + 46 0.580529 3 H pz 44 -0.575874 3 H px + 69 -0.327234 5 Li s 127 0.328250 7 Li s + 156 -0.307182 8 H pz 154 0.305227 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.588517D+00 + MO Center= 3.1D-01, 2.7D+00, 3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.169384 7 Li s 65 1.142664 5 Li s + 152 0.881738 8 H py 45 0.785523 3 H py + 6 -0.621418 1 Li s 141 -0.479043 7 Li dxx + 88 -0.473862 5 Li dzz 146 -0.454049 7 Li dzz + 155 -0.455527 8 H py 27 0.448222 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.735831D+00 + MO Center= 1.8D-01, -1.1D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.100996 2 H s 52 -1.100316 4 H s + 35 -0.746670 2 H py 55 0.747514 4 H py + 38 0.508807 2 H py 58 -0.508397 4 H py + 56 0.392471 4 H pz 34 -0.384289 2 H px + 68 0.330537 5 Li pz 124 -0.330687 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.761063D+00 + MO Center= 1.6D-01, -9.8D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.845786 2 H s 52 0.834587 4 H s + 94 -0.811985 6 Li s 35 -0.745783 2 H py + 55 -0.741497 4 H py 10 -0.577811 1 Li s + 38 0.516925 2 H py 58 0.512901 4 H py + 102 0.488100 6 Li s 95 0.447842 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.807939D+00 + MO Center= 1.6D-01, -4.9D-01, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.782568 2 H pz 54 -0.761008 4 H px + 39 -0.576631 2 H pz 57 0.560185 4 H px + 9 -0.534691 1 Li pz 7 0.510305 1 Li px + 32 0.466408 2 H s 52 -0.448079 4 H s + 24 0.292695 1 Li dxx 29 -0.289646 1 Li dzz + + Vector 147 Occ=0.000000D+00 E= 3.809218D+00 + MO Center= 2.5D-01, 2.1D+00, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.592972 3 H pz 44 0.589665 3 H px + 153 0.577604 8 H pz 151 -0.574389 8 H px + 32 -0.446733 2 H s 49 0.435468 3 H pz + 47 -0.433036 3 H px 52 0.431018 4 H s + 154 0.423080 8 H px 156 -0.425166 8 H pz + + Vector 148 Occ=0.000000D+00 E= 3.821101D+00 + MO Center= 1.7D-01, -4.5D-01, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.351517 1 Li s 6 1.301524 1 Li s + 102 0.935653 6 Li s 54 -0.770492 4 H px + 36 -0.739780 2 H pz 52 -0.672729 4 H s + 32 -0.650336 2 H s 7 0.605330 1 Li px + 57 0.587405 4 H px 9 0.580909 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.824353D+00 + MO Center= 2.6D-01, 2.0D+00, 2.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.929459 5 Li s 123 0.920977 7 Li s + 45 0.822805 3 H py 152 -0.807127 8 H py + 6 0.706247 1 Li s 48 -0.620822 3 H py + 155 0.605321 8 H py 98 0.553136 6 Li s + 52 -0.485452 4 H s 32 -0.477159 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.982037D+00 + MO Center= 2.1D-01, -1.2D+00, 8.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.027222 5 Li s 123 -0.973379 7 Li s + 56 -0.837186 4 H pz 34 0.793664 2 H px + 59 0.770010 4 H pz 37 -0.731191 2 H px + 55 0.456368 4 H py 35 -0.437019 2 H py + 58 -0.420198 4 H py 38 0.403599 2 H py + + Vector 151 Occ=0.000000D+00 E= 3.990439D+00 + MO Center= 1.4D-01, -1.2D+00, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.916192 6 Li s 34 0.815964 2 H px + 56 0.773729 4 H pz 37 -0.742805 2 H px + 59 -0.702202 4 H pz 123 -0.649060 7 Li s + 65 -0.613169 5 Li s 115 -0.497443 6 Li dyy + 98 -0.429271 6 Li s 6 0.421991 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.294522D+00 + MO Center= -2.3D-01, -4.1D-01, -2.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.719710 7 Li s 65 2.699376 5 Li s + 94 2.295058 6 Li s 6 -1.929480 1 Li s + 118 -0.927009 7 Li s 60 -0.918909 5 Li s + 89 -0.742105 6 Li s 119 0.723992 7 Li s + 61 0.717026 5 Li s 141 -0.694242 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.317389D+00 + MO Center= -4.3D-01, 1.9D-01, -4.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.299773 5 Li s 123 -3.299821 7 Li s + 60 -1.141318 5 Li s 118 1.143731 7 Li s + 61 0.895648 5 Li s 119 -0.898564 7 Li s + 73 0.870791 5 Li s 131 -0.872392 7 Li s + 88 -0.866757 5 Li dzz 141 0.865400 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.349309D+00 + MO Center= -7.6D-01, -1.0D+00, -7.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.622675 1 Li s 65 1.501225 5 Li s + 123 1.479376 7 Li s 1 -1.318355 1 Li s + 14 1.202225 1 Li s 2 1.069855 1 Li s + 27 -0.910850 1 Li dyy 24 -0.877483 1 Li dxx + 29 -0.877238 1 Li dzz 10 -0.868686 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.398102D+00 + MO Center= 5.3D-01, -1.4D+00, 5.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.420690 6 Li s 6 2.120196 1 Li s + 89 -1.376622 6 Li s 90 1.161663 6 Li s + 106 -0.869066 6 Li dxx 111 -0.869698 6 Li dzz + 112 -0.868609 6 Li dxx 115 -0.870410 6 Li dyy + 117 -0.868798 6 Li dzz 109 -0.774052 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.005121D+00 + MO Center= 2.9D-01, 2.8D+00, 3.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.620824 8 H s 41 1.591061 3 H s + 102 -1.285618 6 Li s 14 1.223734 1 Li s + 47 0.951884 3 H px 49 0.944886 3 H pz + 154 0.947294 8 H px 156 0.940610 8 H pz + 44 -0.824176 3 H px 46 -0.818167 3 H pz alpha - beta orbital overlaps @@ -90162,82 +141231,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.690 0.915 0.717 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.695 0.916 0.700 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 21 18 19 - overlap 0.904 0.876 0.754 0.953 0.944 0.911 0.542 0.640 0.782 0.710 + overlap 0.899 0.879 0.773 0.958 0.947 0.915 0.593 0.649 0.795 0.646 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.624 0.640 0.879 0.740 0.675 0.764 0.521 0.764 0.842 0.950 + overlap 0.628 0.637 0.882 0.744 0.676 0.763 0.507 0.728 0.819 0.959 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 38 40 37 39 - overlap 0.928 0.959 0.894 0.944 0.755 0.901 0.634 0.742 0.943 0.898 + overlap 0.934 0.956 0.895 0.945 0.744 0.851 0.731 0.832 0.903 0.927 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 45 48 49 51 - overlap 0.977 0.937 0.803 0.905 0.840 0.855 0.671 0.688 0.841 0.930 + beta 41 42 43 44 46 45 47 48 49 51 + overlap 0.977 0.928 0.819 0.913 0.807 0.650 0.845 0.669 0.845 0.923 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 54 55 59 56 58 57 60 - overlap 0.634 0.874 0.723 0.887 0.906 0.907 0.914 0.870 0.927 0.933 + beta 53 50 52 54 55 59 56 57 57 60 + overlap 0.612 0.867 0.683 0.894 0.889 0.597 0.803 0.640 0.679 0.927 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.924 0.974 0.918 0.969 0.988 0.990 0.968 0.973 0.790 0.833 + overlap 0.887 0.969 0.890 0.963 0.987 0.991 0.966 0.971 0.771 0.815 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 78 77 79 80 - overlap 0.944 0.993 0.986 0.994 0.768 0.753 0.700 0.973 0.668 0.854 + overlap 0.940 0.993 0.987 0.994 0.956 0.932 0.797 0.975 0.765 0.869 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 84 87 89 86 88 90 - overlap 0.907 0.867 0.742 0.954 0.784 0.962 0.832 0.781 0.655 0.966 + beta 81 82 83 85 84 87 89 86 89 90 + overlap 0.916 0.884 0.872 0.957 0.929 0.938 0.725 0.722 0.623 0.960 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 96 95 97 98 99 101 - overlap 0.968 0.741 0.740 0.992 0.970 0.970 0.997 0.994 0.994 0.992 + overlap 0.969 0.933 0.921 0.995 0.993 0.991 0.998 0.995 0.994 0.992 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.991 0.998 0.997 0.999 0.996 0.998 0.991 0.996 0.991 0.998 + overlap 0.991 0.998 0.998 0.999 0.998 0.998 0.991 0.996 0.991 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 118 119 122 121 - overlap 0.997 0.892 0.939 0.783 0.709 0.880 0.674 0.794 0.714 0.660 + beta 111 112 113 114 115 117 119 119 122 121 + overlap 0.997 0.904 0.966 0.774 0.726 0.871 0.623 0.667 0.735 0.762 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 123 120 124 125 126 127 128 130 129 - overlap 0.726 0.686 0.606 0.838 0.791 0.904 0.907 0.974 0.997 0.995 + beta 116 123 123 124 125 126 127 128 130 129 + overlap 0.782 0.649 0.638 0.896 0.739 0.990 0.880 0.973 0.998 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.994 0.993 0.984 0.993 0.935 0.950 0.998 0.998 1.000 1.000 + overlap 0.995 0.979 0.981 0.978 0.929 0.947 0.998 0.998 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 147 149 150 - overlap 1.000 1.000 0.999 0.999 0.999 0.991 0.991 0.996 0.996 0.872 + beta 141 142 143 144 145 147 146 149 148 150 + overlap 1.000 1.000 0.999 0.999 1.000 0.883 0.882 0.841 0.841 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.872 0.998 1.000 0.993 0.991 1.000 + overlap 0.999 0.998 1.000 0.995 0.993 1.000 -------------------------- Expectation value of S2: @@ -90247,13 +141316,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.31338468 y = -0.86918152 z = -0.31570987 + x = -0.31723125 y = -0.88402951 z = -0.31976695 moments of inertia (a.u.) ------------------ - 427.148005792335 10.309409943014 132.785017105736 - 10.309409943014 525.878997957147 11.472165752856 - 132.785017105736 11.472165752856 421.914491182871 + 429.380790502421 10.422049706576 132.179334921361 + 10.422049706576 527.002278543707 11.649893274231 + 132.179334921361 11.649893274231 424.041114495946 Multipole analysis of the density --------------------------------- @@ -90262,18 +141331,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.530963 3.245307 0.602744 -3.317088 - 1 0 1 0 -0.720158 3.810569 3.863676 -8.394403 - 1 0 0 1 0.527762 3.248926 0.615475 -3.336639 + 1 1 0 0 0.549389 3.291956 0.615618 -3.358184 + 1 0 1 0 -0.784897 3.892092 3.876049 -8.553037 + 1 0 0 1 0.546914 3.298992 0.627907 -3.379985 - 2 2 0 0 -1.254243 -68.742554 -51.037405 118.525716 - 2 1 1 0 -0.033502 -0.912808 -0.907600 1.786906 - 2 1 0 1 -11.694573 22.662748 25.369394 -59.726716 - 2 0 2 0 -9.130630 -67.080269 -60.560411 118.510049 - 2 0 1 1 -0.118921 -0.753104 -0.805542 1.439724 - 2 0 0 2 -0.868370 -69.799425 -52.001758 120.932813 + 2 2 0 0 -1.411753 -69.074564 -50.942954 118.605765 + 2 1 1 0 -0.262417 -1.207086 -0.974930 1.919598 + 2 1 0 1 -11.769644 22.373342 25.077746 -59.220732 + 2 0 2 0 -8.525778 -66.943133 -60.290012 118.707368 + 2 0 1 1 -0.341906 -1.023529 -0.854402 1.536025 + 2 0 0 2 -1.027701 -70.164614 -51.914688 121.051601 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -90289,29 +141418,31 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.060727 -2.745161 -2.047815 -0.000286 -0.000944 -0.000275 - 2 h -1.781634 -2.297652 2.449424 0.000502 0.000755 0.000511 - 3 h -0.023015 5.427864 0.003919 -0.000454 -0.000771 -0.000465 - 4 h 2.433851 -2.276445 -1.821619 0.000484 0.000601 0.000774 - 5 li 2.815966 0.437168 -4.510723 0.000422 0.001064 0.000778 - 6 li 2.016126 -2.957475 1.971029 -0.001363 -0.000170 -0.001423 - 7 li -4.453291 0.397233 2.891827 0.000981 0.000890 0.000383 - 8 h 1.099488 5.356537 1.118683 -0.000286 -0.001423 -0.000283 + 1 li -2.059633 -2.807745 -2.047304 -0.000378 -0.001586 -0.000364 + 2 h -1.742524 -2.221008 2.408855 0.001107 0.001352 -0.000008 + 3 h -0.016368 5.397792 0.009951 -0.002512 -0.000674 -0.002509 + 4 h 2.393260 -2.198899 -1.779779 -0.000037 0.001177 0.001427 + 5 li 2.802751 0.446294 -4.530530 0.000545 0.001108 0.000612 + 6 li 2.026168 -2.991526 1.981227 -0.001385 -0.000724 -0.001458 + 7 li -4.471760 0.405425 2.879251 0.000845 0.000914 0.000499 + 8 h 1.114870 5.311737 1.133054 0.001814 -0.001568 0.001801 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.07 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.08 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -29.70219286 -1.5D-03 0.00142 0.00077 0.09190 0.21681 1578.6 +@ 20 -29.70185167 -1.5D-03 0.00251 0.00128 0.08898 0.20165 105.4 - Limiting step in negative mode 1 eval=-3.2D-04 grad=-2.0D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-2.3D-04 grad=-1.5D-03 step= 9.0D-02 + Restricting large step in mode 2 eval= 4.5D-03 step= 4.6D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 7.9D-03 step= 3.9D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -90344,9 +141475,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -90370,7 +141501,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -90382,1958 +141513,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1534.4 - Time prior to 1st pass: 1534.4 + Time after variat. SCF: 105.5 + Time prior to 1st pass: 105.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7025149725 -4.68D+01 7.26D-04 7.70D-05 1538.5 - 2.51D-04 6.11D-05 - d= 0,ls=0.0,diis 2 -29.7026311547 -1.16D-04 2.44D-04 1.73D-05 1542.5 - 7.87D-05 1.58D-05 - d= 0,ls=0.0,diis 3 -29.7026481753 -1.70D-05 1.32D-04 3.82D-06 1546.5 - 2.01D-05 3.29D-06 - d= 0,ls=0.0,diis 4 -29.7026520693 -3.89D-06 9.04D-05 5.85D-07 1550.5 - 1.05D-05 2.81D-07 - d= 0,ls=0.0,diis 5 -29.7026515157 5.54D-07 5.00D-05 8.44D-07 1554.4 - 5.69D-06 3.35D-07 - d= 0,ls=0.0,diis 6 -29.7026534447 -1.93D-06 1.48D-05 5.35D-08 1558.4 - 3.05D-06 2.63D-08 - d= 0,ls=0.0,diis 7 -29.7026535559 -1.11D-07 7.03D-06 3.49D-09 1562.4 - 1.01D-06 2.88D-09 + d= 0,ls=0.0,diis 1 -29.7025933760 -4.67D+01 9.66D-04 1.69D-04 105.8 + 3.81D-04 1.49D-04 + d= 0,ls=0.0,diis 2 -29.7028261910 -2.33D-04 3.33D-04 3.51D-05 106.0 + 1.13D-04 3.12D-05 + d= 0,ls=0.0,diis 3 -29.7028575611 -3.14D-05 2.19D-04 8.41D-06 106.2 + 2.95D-05 7.39D-06 + d= 0,ls=0.0,diis 4 -29.7028650665 -7.51D-06 1.30D-04 1.72D-06 106.5 + 1.41D-05 7.66D-07 + d= 0,ls=0.0,diis 5 -29.7028651266 -6.01D-08 7.33D-05 1.74D-06 106.7 + 8.46D-06 7.05D-07 + d= 0,ls=0.0,diis 6 -29.7028693285 -4.20D-06 2.15D-05 7.98D-08 106.9 + 4.19D-06 4.08D-08 + d= 0,ls=0.0,diis 7 -29.7028694860 -1.58D-07 1.20D-05 6.76D-09 107.1 + 1.52D-06 5.52D-09 + d= 0,ls=0.0,diis 8 -29.7028695011 -1.51D-08 1.30D-06 4.45D-10 107.4 + 4.70D-07 3.06D-10 - Total DFT energy = -29.702653555879 - One electron energy = -72.840103816421 - Coulomb energy = 31.912050299475 - Exchange-Corr. energy = -5.833660035888 - Nuclear repulsion energy = 17.059059996955 + Total DFT energy = -29.702869501105 + One electron energy = -72.781783498387 + Coulomb energy = 31.883860259833 + Exchange-Corr. energy = -5.833618819960 + Nuclear repulsion energy = 17.028672557408 - Numeric. integr. density = 15.000003793511 + Numeric. integr. density = 15.000002211287 - Total iterative time = 27.9s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783833D+00 - MO Center= 1.5D+00, 2.1D-01, -2.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782834D+00 + MO Center= 1.5D+00, 2.0D-01, -2.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587307 5 Li s 61 0.435912 5 Li s + 60 0.587307 5 Li s 61 0.435970 5 Li s + 65 0.091227 5 Li s 131 0.040273 7 Li s + 83 -0.036469 5 Li dxx 86 -0.036262 5 Li dyy + 88 -0.036233 5 Li dzz 73 -0.028699 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783722D+00 - MO Center= -2.4D+00, 1.9D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782688D+00 + MO Center= -2.4D+00, 1.8D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587301 7 Li s 119 0.435928 7 Li s + 118 0.587310 7 Li s 119 0.435966 7 Li s + 123 0.091214 7 Li s 73 0.040754 5 Li s + 146 -0.036526 7 Li dzz 141 -0.036195 7 Li dxx + 144 -0.036228 7 Li dyy 131 -0.029468 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764748D+00 + Vector 3 Occ=1.000000D+00 E=-1.767609D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587171 6 Li s 90 0.434942 6 Li s + 89 0.587300 6 Li s 90 0.435071 6 Li s + 94 0.088532 6 Li s 112 -0.040123 6 Li dxx + 117 -0.040012 6 Li dzz 115 -0.036264 6 Li dyy + 98 0.028791 6 Li s 14 -0.025513 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760459D+00 + Vector 4 Occ=1.000000D+00 E=-1.759442D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587957 1 Li s 2 0.431853 1 Li s + 1 0.588048 1 Li s 2 0.431905 1 Li s + 6 0.105773 1 Li s 24 -0.046661 1 Li dxx + 29 -0.046647 1 Li dzz 10 0.044150 1 Li s + 27 -0.044300 1 Li dyy 14 -0.034195 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.759948D-01 - MO Center= 3.0D-01, 2.9D+00, 3.1D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.758498D-01 + MO Center= 3.1D-01, 2.9D+00, 3.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245912 8 H s 41 0.244158 3 H s - 42 0.200945 3 H s 149 0.187876 8 H s - 40 0.181573 3 H s 147 0.181419 8 H s + 148 0.246049 8 H s 41 0.244518 3 H s + 42 0.199494 3 H s 149 0.188361 8 H s + 40 0.181820 3 H s 147 0.181731 8 H s + 14 -0.154260 1 Li s 73 0.091027 5 Li s + 131 0.091142 7 Li s 43 -0.039417 3 H s - Vector 6 Occ=1.000000D+00 E=-2.890476D-01 - MO Center= 8.4D-02, -1.2D+00, 7.9D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.890091D-01 + MO Center= 8.4D-02, -1.1D+00, 6.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.232916 2 H s 52 0.233047 4 H s - 94 0.231377 6 Li s 6 0.192354 1 Li s - 31 0.166522 2 H s 51 0.166455 4 H s + 52 0.236563 4 H s 32 0.234794 2 H s + 94 0.234034 6 Li s 6 0.192247 1 Li s + 31 0.166155 2 H s 51 0.166964 4 H s + 65 0.123810 5 Li s 123 0.123570 7 Li s + 30 0.111475 2 H s 50 0.111993 4 H s - Vector 7 Occ=1.000000D+00 E=-2.613098D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.610161D-01 + MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.287270 2 H s 52 -0.287505 4 H s - 31 0.188091 2 H s 51 -0.188113 4 H s - 65 -0.156590 5 Li s 123 0.156548 7 Li s + 32 0.290205 2 H s 52 -0.289693 4 H s + 31 0.188479 2 H s 51 -0.187809 4 H s + 123 0.155902 7 Li s 65 -0.155112 5 Li s + 30 0.123787 2 H s 50 -0.123316 4 H s + 97 0.058637 6 Li pz 61 0.058296 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.680221D-01 - MO Center= -1.3D+00, 1.3D-02, -1.3D+00, r^2= 8.2D+00 + Vector 8 Occ=1.000000D+00 E=-1.671329D-01 + MO Center= -1.3D+00, -8.8D-03, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.537222 1 Li s 102 -0.479806 6 Li s - 10 0.459460 1 Li s 6 0.210119 1 Li s - 65 0.209379 5 Li s 123 0.208503 7 Li s - 98 -0.186239 6 Li s + 14 0.532631 1 Li s 102 -0.477714 6 Li s + 10 0.460452 1 Li s 123 0.211230 7 Li s + 65 0.210164 5 Li s 6 0.203883 1 Li s + 98 -0.188004 6 Li s 66 -0.144429 5 Li px + 126 -0.143540 7 Li pz 94 -0.140877 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.429612D-01 - MO Center= -1.0D+00, 6.5D-01, -1.0D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.423633D-01 + MO Center= -1.1D+00, 6.4D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.475406 5 Li s 131 -0.475755 7 Li s - 69 0.403707 5 Li s 127 -0.402509 7 Li s - 65 0.314447 5 Li s 123 -0.312824 7 Li s + 73 0.481765 5 Li s 131 -0.482706 7 Li s + 69 0.404450 5 Li s 127 -0.400656 7 Li s + 65 0.313788 5 Li s 123 -0.311785 7 Li s + 124 0.142164 7 Li px 53 -0.140981 4 H s + 68 -0.140845 5 Li pz 33 0.139884 2 H s - Vector 10 Occ=0.000000D+00 E=-1.312376D-01 - MO Center= 4.8D-01, 2.5D-01, 4.9D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.308235D-01 + MO Center= 5.0D-01, 2.2D-01, 5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.767841 6 Li s 14 -0.370858 1 Li s - 127 0.327030 7 Li s 69 0.324665 5 Li s - 6 -0.263140 1 Li s 94 0.194638 6 Li s - 130 0.190393 7 Li pz 70 0.189400 5 Li px - 43 -0.188448 3 H s 123 0.174931 7 Li s + 102 0.786264 6 Li s 14 -0.351258 1 Li s + 69 0.327089 5 Li s 127 0.328500 7 Li s + 6 -0.257435 1 Li s 94 0.208098 6 Li s + 70 0.187061 5 Li px 43 -0.185344 3 H s + 130 0.186261 7 Li pz 123 0.172173 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.203724D-01 - MO Center= -4.1D-01, -2.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.204443D-01 + MO Center= -3.1D-01, -2.5D+00, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.913728 1 Li s 73 -0.915258 5 Li s - 131 -0.915536 7 Li s 98 0.330305 6 Li s - 102 0.269515 6 Li s 16 0.243486 1 Li py - 12 -0.201838 1 Li py 15 0.191132 1 Li px - 17 0.189275 1 Li pz 10 0.185480 1 Li s + 14 1.909198 1 Li s 131 -0.962562 7 Li s + 73 -0.952666 5 Li s 102 0.353752 6 Li s + 98 0.345719 6 Li s 16 0.255750 1 Li py + 10 0.216439 1 Li s 12 -0.195846 1 Li py + 33 -0.191773 2 H s 53 -0.192474 4 H s - Vector 12 Occ=0.000000D+00 E=-1.130592D-01 - MO Center= 3.3D-01, 1.5D-01, 3.4D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.125414D-01 + MO Center= 3.3D-01, 1.3D-01, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.296666 7 Li s 73 1.276937 5 Li s - 53 -0.394328 4 H s 33 0.387782 2 H s - 130 -0.345193 7 Li pz 70 0.343157 5 Li px - 15 -0.332003 1 Li px 17 0.332341 1 Li pz - 127 -0.261032 7 Li s 69 0.256415 5 Li s + 73 1.332770 5 Li s 131 -1.332406 7 Li s + 33 0.405033 2 H s 53 -0.406502 4 H s + 17 0.347943 1 Li pz 15 -0.345873 1 Li px + 70 0.341621 5 Li px 130 -0.340903 7 Li pz + 69 0.258612 5 Li s 127 -0.259086 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.125916D-01 - MO Center= 8.8D-01, -5.2D-01, 8.4D-01, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.123405D-01 + MO Center= 7.8D-01, -5.3D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.362235 6 Li s 14 -1.022058 1 Li s - 73 -0.655557 5 Li s 131 -0.626252 7 Li s - 98 0.329697 6 Li s 10 0.322524 1 Li s - 103 -0.296374 6 Li px 105 -0.291439 6 Li pz - 33 -0.257481 2 H s 99 0.256286 6 Li px + 102 2.273706 6 Li s 14 -1.118661 1 Li s + 73 -0.567302 5 Li s 131 -0.562113 7 Li s + 10 0.314146 1 Li s 98 0.284037 6 Li s + 103 -0.285122 6 Li px 105 -0.279984 6 Li pz + 99 0.265634 6 Li px 101 0.262524 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.624519D-02 - MO Center= 7.6D-01, -3.2D-01, 7.3D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.620504D-02 + MO Center= 7.3D-01, -3.0D-01, 7.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.003775 1 Li s 102 -2.236184 6 Li s - 150 -1.002903 8 H s 43 0.875930 3 H s - 104 -0.504543 6 Li py 100 -0.488612 6 Li py - 73 -0.465877 5 Li s 131 -0.447897 7 Li s - 15 0.441940 1 Li px 17 0.433197 1 Li pz + 14 2.874340 1 Li s 102 -2.249930 6 Li s + 150 -0.972151 8 H s 43 0.851338 3 H s + 104 -0.506743 6 Li py 100 -0.487264 6 Li py + 15 0.426591 1 Li px 17 0.419733 1 Li pz + 73 -0.395319 5 Li s 131 -0.386490 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.239605D-02 - MO Center= -4.1D-01, -1.2D+00, -4.2D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.219433D-02 + MO Center= -4.0D-01, -1.2D+00, -4.2D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.543015 7 Li s 73 0.529682 5 Li s - 71 -0.424685 5 Li py 129 0.426774 7 Li py - 33 0.294044 2 H s 53 -0.291959 4 H s - 75 -0.289894 5 Li py 133 0.289985 7 Li py - 127 0.284045 7 Li s 69 -0.279760 5 Li s + 131 -0.524085 7 Li s 73 0.510681 5 Li s + 71 -0.425604 5 Li py 129 0.423135 7 Li py + 53 -0.295645 4 H s 33 0.294071 2 H s + 75 -0.288002 5 Li py 133 0.286508 7 Li py + 101 -0.279523 6 Li pz 127 0.280690 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.625255D-02 - MO Center= 1.8D-02, 1.6D+00, 4.4D-02, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-8.605186D-02 + MO Center= 3.7D-02, 1.6D+00, 6.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.614403 1 Li s 73 -1.102628 5 Li s - 131 -1.102786 7 Li s 150 -0.807959 8 H s - 10 -0.671116 1 Li s 69 0.625066 5 Li s - 127 0.625592 7 Li s 43 0.559178 3 H s - 16 0.552153 1 Li py 129 -0.468935 7 Li py + 14 1.540821 1 Li s 73 -1.055303 5 Li s + 131 -1.047583 7 Li s 150 -0.820050 8 H s + 10 -0.715266 1 Li s 69 0.627262 5 Li s + 127 0.623784 7 Li s 43 0.567344 3 H s + 16 0.556390 1 Li py 129 -0.460047 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.820036D-02 - MO Center= -6.5D-01, -6.7D-01, -6.5D-01, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.794625D-02 + MO Center= -5.9D-01, -6.9D-01, -5.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.764851 1 Li s 73 -1.869607 5 Li s - 131 -1.874462 7 Li s 33 -1.126363 2 H s - 53 -1.129924 4 H s 69 0.743744 5 Li s - 127 0.747275 7 Li s 10 0.712103 1 Li s - 128 0.614721 7 Li px 72 0.610402 5 Li pz + 14 3.578342 1 Li s 73 -1.781236 5 Li s + 131 -1.769924 7 Li s 53 -1.138714 4 H s + 33 -1.132512 2 H s 69 0.758601 5 Li s + 127 0.756438 7 Li s 10 0.656941 1 Li s + 72 0.626659 5 Li pz 128 0.628507 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.392786D-02 - MO Center= 5.1D-01, -5.9D-01, 5.3D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.377519D-02 + MO Center= 5.1D-01, -6.4D-01, 6.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.430237 2 H s 53 -1.430979 4 H s - 69 0.726074 5 Li s 127 -0.727244 7 Li s - 72 0.687116 5 Li pz 101 -0.675709 6 Li pz - 128 -0.675773 7 Li px 99 0.663092 6 Li px - 103 0.552743 6 Li px 105 -0.533987 6 Li pz + 53 -1.423752 4 H s 33 1.399505 2 H s + 69 0.707745 5 Li s 101 -0.696392 6 Li pz + 127 -0.687164 7 Li s 99 0.672010 6 Li px + 72 0.665698 5 Li pz 128 -0.644075 7 Li px + 103 0.622363 6 Li px 105 -0.555201 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.361954D-02 - MO Center= -8.0D-01, -1.4D+00, -8.3D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.342888D-02 + MO Center= -6.1D-01, -1.5D+00, -7.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.253870 1 Li s 102 -5.238873 6 Li s - 73 -2.988960 5 Li s 131 -3.001320 7 Li s - 98 1.161073 6 Li s 15 0.856333 1 Li px - 17 0.850331 1 Li pz 103 0.826809 6 Li px - 105 0.828668 6 Li pz 10 -0.764493 1 Li s + 14 11.275796 1 Li s 102 -5.323174 6 Li s + 131 -3.008851 7 Li s 73 -2.974621 5 Li s + 98 1.180357 6 Li s 105 0.846795 6 Li pz + 15 0.842229 1 Li px 17 0.844003 1 Li pz + 103 0.807107 6 Li px 10 -0.715960 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.081036D-02 - MO Center= -1.1D+00, 7.4D-01, -1.1D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.062036D-02 + MO Center= -1.3D+00, 7.2D-01, -1.3D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.503752 6 Li s 73 -3.071392 5 Li s - 131 -3.057021 7 Li s 104 1.128363 6 Li py - 98 1.118514 6 Li s 43 -1.031453 3 H s - 150 0.960167 8 H s 14 -0.771974 1 Li s - 103 -0.717289 6 Li px 105 -0.714325 6 Li pz + 102 5.226144 6 Li s 73 -3.097336 5 Li s + 131 -3.071599 7 Li s 104 1.066852 6 Li py + 98 1.040511 6 Li s 43 -1.012543 3 H s + 150 0.947742 8 H s 103 -0.708819 6 Li px + 105 -0.708107 6 Li pz 76 -0.624214 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.647178D-02 - MO Center= -4.0D-01, -1.8D+00, -3.9D-01, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.631596D-02 + MO Center= -2.7D-01, -1.8D+00, -3.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.276317 1 Li s 102 -3.816457 6 Li s - 10 1.320467 1 Li s 16 1.130932 1 Li py - 104 -1.073653 6 Li py 131 -0.893809 7 Li s - 73 -0.876668 5 Li s 74 0.773364 5 Li px - 134 0.773790 7 Li pz 150 -0.711625 8 H s + 102 4.004212 6 Li s 14 -3.570837 1 Li s + 10 -1.271651 1 Li s 104 1.108190 6 Li py + 16 -1.059904 1 Li py 74 -0.728800 5 Li px + 150 0.718857 8 H s 134 -0.697379 7 Li pz + 43 -0.602777 3 H s 70 -0.582172 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.573861D-02 - MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.544290D-02 + MO Center= -1.8D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.725631 7 Li s 73 1.710184 5 Li s - 69 -1.435406 5 Li s 127 1.430313 7 Li s - 74 -0.766471 5 Li px 134 0.759012 7 Li pz - 133 -0.510708 7 Li py 75 0.505900 5 Li py - 129 -0.467329 7 Li py 71 0.464959 5 Li py + 131 -1.825205 7 Li s 73 1.750595 5 Li s + 69 -1.462057 5 Li s 127 1.454430 7 Li s + 134 0.788648 7 Li pz 74 -0.759693 5 Li px + 75 0.490539 5 Li py 133 -0.481819 7 Li py + 71 0.470981 5 Li py 129 -0.458865 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.303205D-02 - MO Center= 5.5D-01, 5.7D-01, 5.6D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.297072D-02 + MO Center= 5.0D-01, 6.0D-01, 5.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.525913 6 Li pz 103 -1.506449 6 Li px - 17 -1.409183 1 Li pz 15 1.384855 1 Li px - 76 1.126831 5 Li pz 132 -1.130292 7 Li px - 134 -0.976017 7 Li pz 74 0.970570 5 Li px - 101 0.815750 6 Li pz 99 -0.807273 6 Li px + 105 1.489529 6 Li pz 103 -1.465993 6 Li px + 17 -1.349393 1 Li pz 15 1.334250 1 Li px + 132 -1.173539 7 Li px 76 1.159554 5 Li pz + 131 -0.981623 7 Li s 73 0.965084 5 Li s + 74 0.897501 5 Li px 134 -0.888538 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.131064D-02 - MO Center= 1.1D-01, 1.1D+00, 1.1D-01, r^2= 5.8D+01 + Vector 24 Occ=0.000000D+00 E=-6.095326D-02 + MO Center= 1.0D-01, 1.1D+00, 1.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.375680 1 Li s 73 -7.194368 5 Li s - 131 -7.200793 7 Li s 10 4.292105 1 Li s - 76 -1.778910 5 Li pz 132 -1.776126 7 Li px - 127 -1.595788 7 Li s 69 -1.586529 5 Li s - 134 1.485838 7 Li pz 74 1.467471 5 Li px + 14 13.979286 1 Li s 73 -7.012583 5 Li s + 131 -7.002217 7 Li s 10 4.365289 1 Li s + 76 -1.762211 5 Li pz 132 -1.748073 7 Li px + 127 -1.595506 7 Li s 69 -1.584454 5 Li s + 134 1.441561 7 Li pz 74 1.424690 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.812801D-02 - MO Center= 1.5D+00, -1.4D+00, 1.4D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.812434D-02 + MO Center= 1.3D+00, -1.5D+00, 1.2D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.785804 1 Li s 73 -3.242205 5 Li s - 131 -3.218922 7 Li s 98 -2.487820 6 Li s - 102 -2.236726 6 Li s 103 1.174625 6 Li px - 105 1.162120 6 Li pz 16 0.996670 1 Li py - 33 0.979073 2 H s 53 0.983653 4 H s + 14 8.004978 1 Li s 73 -3.545379 5 Li s + 131 -3.525719 7 Li s 98 -2.398140 6 Li s + 16 1.098365 1 Li py 53 1.054092 4 H s + 33 1.045450 2 H s 103 0.950402 6 Li px + 102 -0.925939 6 Li s 105 0.924462 6 Li pz - Vector 26 Occ=0.000000D+00 E=-5.519092D-02 - MO Center= -9.9D-01, -2.4D+00, -1.1D+00, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.491383D-02 + MO Center= -9.9D-01, -2.4D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.662125 1 Li px 17 -3.222548 1 Li pz - 131 2.984247 7 Li s 73 -1.832090 5 Li s - 102 -1.800675 6 Li s 105 1.779547 6 Li pz - 103 -1.201121 6 Li px 76 0.977632 5 Li pz - 132 -0.789944 7 Li px 72 0.646735 5 Li pz + 15 3.814917 1 Li px 131 3.534451 7 Li s + 17 -3.286921 1 Li pz 73 -2.229424 5 Li s + 102 -2.094328 6 Li s 105 1.784036 6 Li pz + 103 -1.098869 6 Li px 76 0.903343 5 Li pz + 14 0.778923 1 Li s 132 -0.691259 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.483367D-02 - MO Center= -1.1D+00, -1.8D-01, -1.0D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.463341D-02 + MO Center= -1.1D+00, -1.9D-01, -9.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.352849 6 Li s 14 -8.671689 1 Li s - 73 -7.460224 5 Li s 131 -7.078535 7 Li s - 103 -3.781956 6 Li px 105 -3.470600 6 Li pz - 17 -3.406897 1 Li pz 15 -2.884993 1 Li px - 16 2.376526 1 Li py 43 -2.255451 3 H s + 102 23.027500 6 Li s 14 -8.658698 1 Li s + 73 -7.385460 5 Li s 131 -6.842075 7 Li s + 103 -3.800755 6 Li px 17 -3.451456 1 Li pz + 105 -3.463745 6 Li pz 15 -2.820602 1 Li px + 16 2.323742 1 Li py 43 -2.262175 3 H s - Vector 28 Occ=0.000000D+00 E=-5.022484D-02 - MO Center= 6.1D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.025302D-02 + MO Center= 5.2D-01, -1.6D+00, 5.1D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.323109 6 Li s 131 -1.631128 7 Li s - 73 -1.581533 5 Li s 16 1.531445 1 Li py - 104 1.529558 6 Li py 75 -0.929621 5 Li py - 133 -0.917526 7 Li py 103 -0.855628 6 Li px - 150 -0.854569 8 H s 105 -0.842840 6 Li pz + 102 2.289958 6 Li s 104 1.414059 6 Li py + 16 1.375865 1 Li py 131 -1.084490 7 Li s + 73 -0.993260 5 Li s 75 -0.971342 5 Li py + 133 -0.957830 7 Li py 150 -0.876267 8 H s + 15 -0.739160 1 Li px 17 -0.666044 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.676674D-02 - MO Center= -1.7D+00, -1.6D+00, -1.7D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.653033D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.514904 1 Li s 131 -8.710946 7 Li s - 73 -8.620945 5 Li s 102 3.536512 6 Li s - 16 3.446352 1 Li py 15 2.625655 1 Li px - 17 2.613855 1 Li pz 132 -2.034099 7 Li px - 76 -2.013399 5 Li pz 33 -1.055138 2 H s + 14 14.338112 1 Li s 131 -8.344911 7 Li s + 73 -8.244295 5 Li s 16 3.461453 1 Li py + 102 2.966747 6 Li s 15 2.592719 1 Li px + 17 2.581456 1 Li pz 132 -1.979195 7 Li px + 76 -1.951450 5 Li pz 33 -1.089199 2 H s - Vector 30 Occ=0.000000D+00 E=-4.634196D-02 - MO Center= -2.5D-01, -1.2D+00, -2.3D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.594694D-02 + MO Center= -2.1D-01, -1.2D+00, -2.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.900784 5 Li s 131 -1.751310 7 Li s - 134 1.291053 7 Li pz 74 -1.277529 5 Li px - 76 1.227412 5 Li pz 132 -1.159639 7 Li px - 133 -1.057510 7 Li py 75 1.036714 5 Li py - 127 0.635780 7 Li s 69 -0.623610 5 Li s + 133 1.182924 7 Li py 75 -1.169953 5 Li py + 76 -1.117976 5 Li pz 134 -1.077281 7 Li pz + 74 1.069193 5 Li px 132 1.046976 7 Li px + 73 -0.955070 5 Li s 17 0.876545 1 Li pz + 15 -0.809904 1 Li px 131 0.758872 7 Li s - Vector 31 Occ=0.000000D+00 E=-4.009307D-02 - MO Center= -4.4D-01, -1.2D+00, -4.3D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.985646D-02 + MO Center= -4.3D-01, -1.2D+00, -4.2D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.580758 7 Li s 73 24.243883 5 Li s - 17 7.967598 1 Li pz 15 -7.853868 1 Li px - 134 4.317605 7 Li pz 74 -4.231175 5 Li px - 133 3.656105 7 Li py 75 -3.632788 5 Li py - 69 2.988460 5 Li s 127 -2.999438 7 Li s + 131 -24.236457 7 Li s 73 23.992033 5 Li s + 17 7.873582 1 Li pz 15 -7.745991 1 Li px + 134 4.236710 7 Li pz 74 -4.162093 5 Li px + 75 -3.597720 5 Li py 133 3.608341 7 Li py + 69 3.056035 5 Li s 127 -3.063095 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.809242D-02 - MO Center= 4.8D-01, -9.4D-01, 4.7D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.747177D-02 + MO Center= 5.0D-01, -9.7D-01, 4.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.270257 1 Li s 73 -20.833704 5 Li s - 131 -20.392522 7 Li s 102 19.732046 6 Li s - 76 -3.615899 5 Li pz 132 -3.539119 7 Li px - 75 3.213644 5 Li py 133 3.116760 7 Li py - 104 3.062425 6 Li py 74 2.913765 5 Li px + 14 23.184738 1 Li s 73 -20.388431 5 Li s + 131 -20.163953 7 Li s 102 18.135270 6 Li s + 76 -3.610664 5 Li pz 132 -3.555833 7 Li px + 75 3.133711 5 Li py 133 3.069413 7 Li py + 104 3.003536 6 Li py 16 2.831523 1 Li py - Vector 33 Occ=0.000000D+00 E=-3.324488D-02 - MO Center= -9.3D-01, -6.2D-01, -9.3D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.275801D-02 + MO Center= -9.4D-01, -5.9D-01, -9.4D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.336380 1 Li s 102 -21.524529 6 Li s - 131 -10.976385 7 Li s 73 -10.821480 5 Li s - 16 6.245048 1 Li py 74 4.054730 5 Li px - 134 4.053239 7 Li pz 15 3.438108 1 Li px - 17 3.440061 1 Li pz 104 -2.738928 6 Li py + 14 42.987300 1 Li s 102 -20.097261 6 Li s + 131 -10.998025 7 Li s 73 -10.854815 5 Li s + 16 6.246962 1 Li py 74 3.994580 5 Li px + 134 3.985842 7 Li pz 15 3.134441 1 Li px + 17 3.128145 1 Li pz 104 -2.634589 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.092071D-02 - MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.102825D-02 + MO Center= 1.5D+00, -1.7D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.521188 6 Li pz 103 4.467362 6 Li px - 73 -2.777370 5 Li s 131 2.744282 7 Li s - 74 -2.419038 5 Li px 134 2.428724 7 Li pz - 17 1.682790 1 Li pz 15 -1.644308 1 Li px - 132 1.570553 7 Li px 76 -1.507191 5 Li pz + 105 -4.348754 6 Li pz 103 4.307625 6 Li px + 134 2.468631 7 Li pz 74 -2.442689 5 Li px + 73 -2.411406 5 Li s 131 2.237804 7 Li s + 17 1.632191 1 Li pz 15 -1.544814 1 Li px + 132 1.391663 7 Li px 76 -1.357462 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.831889D-02 - MO Center= -8.1D-01, -7.1D-01, -8.1D-01, r^2= 6.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.755382D-02 + MO Center= -8.5D-01, -7.2D-01, -8.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.434269 1 Li s 102 -17.926166 6 Li s - 73 -7.303583 5 Li s 131 -6.550435 7 Li s - 15 6.256592 1 Li px 17 6.026178 1 Li pz - 10 -3.969834 1 Li s 103 3.879326 6 Li px - 105 3.736988 6 Li pz 104 2.436480 6 Li py + 14 31.773761 1 Li s 102 -17.786099 6 Li s + 73 -7.610716 5 Li s 15 6.284749 1 Li px + 17 5.826244 1 Li pz 131 -5.730144 7 Li s + 10 -4.191912 1 Li s 103 3.850102 6 Li px + 105 3.616587 6 Li pz 104 2.421737 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.742000D-02 - MO Center= -9.7D-01, 1.6D+00, -9.5D-01, r^2= 8.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.646484D-02 + MO Center= -1.0D+00, 1.5D+00, -1.0D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.087462 7 Li s 73 28.890877 5 Li s - 76 5.900649 5 Li pz 132 -5.913143 7 Li px - 17 5.538648 1 Li pz 15 -5.297187 1 Li px - 75 -4.297520 5 Li py 133 4.270534 7 Li py - 134 4.112119 7 Li pz 74 -4.007706 5 Li px + 131 -27.720057 7 Li s 73 27.232551 5 Li s + 132 -5.943283 7 Li px 76 5.854631 5 Li pz + 17 5.105197 1 Li pz 15 -4.606974 1 Li px + 75 -3.978494 5 Li py 133 3.968970 7 Li py + 134 3.781468 7 Li pz 74 -3.660834 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.451148D-02 - MO Center= 2.3D+00, -1.4D+00, 2.3D+00, r^2= 6.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.335941D-02 + MO Center= 2.5D+00, -1.3D+00, 2.4D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 44.856092 6 Li s 14 -36.075221 1 Li s - 103 -8.219760 6 Li px 105 -8.088518 6 Li pz - 15 -4.800107 1 Li px 17 -4.728499 1 Li pz - 73 -4.150235 5 Li s 131 -4.132535 7 Li s - 33 2.689025 2 H s 53 2.693879 4 H s + 102 44.131453 6 Li s 14 -33.370777 1 Li s + 103 -8.216287 6 Li px 105 -8.053651 6 Li pz + 131 -5.255994 7 Li s 73 -5.040403 5 Li s + 15 -4.580766 1 Li px 17 -4.439882 1 Li pz + 53 2.791888 4 H s 33 2.773951 2 H s - Vector 38 Occ=0.000000D+00 E=-2.329150D-02 - MO Center= -6.7D-01, -6.1D-02, -6.3D-01, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.270505D-02 + MO Center= -5.8D-01, -7.4D-02, -5.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.727062 1 Li s 102 -25.205055 6 Li s - 10 10.015139 1 Li s 73 -6.832028 5 Li s - 131 -6.704305 7 Li s 15 5.084004 1 Li px - 17 4.987869 1 Li pz 127 -4.504472 7 Li s - 69 -4.462408 5 Li s 103 3.767388 6 Li px + 14 41.650766 1 Li s 102 -26.529472 6 Li s + 10 10.154219 1 Li s 73 -7.550111 5 Li s + 131 -7.564636 7 Li s 15 5.398880 1 Li px + 17 5.359728 1 Li pz 69 -4.365941 5 Li s + 127 -4.360926 7 Li s 103 3.968618 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.132345D-02 - MO Center= -4.4D-02, 1.2D+00, -5.3D-02, r^2= 6.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.069387D-02 + MO Center= -1.2D-01, 1.3D+00, -8.1D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.309885 7 Li s 73 14.164676 5 Li s - 17 6.883595 1 Li pz 15 -6.714561 1 Li px - 69 -4.465103 5 Li s 127 4.455001 7 Li s - 75 -3.399065 5 Li py 133 3.392965 7 Li py - 134 2.868444 7 Li pz 13 -2.845390 1 Li pz + 73 16.370785 5 Li s 131 -16.381287 7 Li s + 17 7.394351 1 Li pz 15 -7.234441 1 Li px + 127 4.416466 7 Li s 69 -4.342585 5 Li s + 75 -3.731356 5 Li py 133 3.719572 7 Li py + 134 3.178471 7 Li pz 74 -3.129410 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.019178D-02 - MO Center= 8.2D-01, -7.7D-01, 8.3D-01, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-2.006929D-02 + MO Center= 7.0D-01, -8.6D-01, 6.9D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.839920 1 Li s 102 -16.577953 6 Li s - 131 -14.714774 7 Li s 73 -14.625766 5 Li s - 98 -8.199196 6 Li s 16 5.598023 1 Li py - 15 4.850875 1 Li px 17 4.771841 1 Li pz - 134 3.359042 7 Li pz 74 3.317144 5 Li px + 14 45.261754 1 Li s 102 -17.797272 6 Li s + 73 -13.771325 5 Li s 131 -13.805265 7 Li s + 98 -7.509637 6 Li s 16 5.651951 1 Li py + 15 4.653141 1 Li px 17 4.571542 1 Li pz + 134 3.332413 7 Li pz 74 3.307443 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.272732D-02 - MO Center= -6.0D-01, -8.5D-02, -5.9D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.264962D-02 + MO Center= -5.8D-01, -6.3D-02, -5.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.829918 6 Li s 14 -16.821191 1 Li s - 73 -5.941023 5 Li s 131 -5.919132 7 Li s - 98 5.854371 6 Li s 103 -4.019413 6 Li px - 105 -3.953065 6 Li pz 15 -3.365211 1 Li px - 17 -3.317565 1 Li pz 43 3.258553 3 H s + 102 26.504743 6 Li s 14 -15.352491 1 Li s + 73 -6.004109 5 Li s 131 -5.967117 7 Li s + 98 5.709734 6 Li s 103 -3.812456 6 Li px + 105 -3.761602 6 Li pz 43 3.348990 3 H s + 15 -3.225263 1 Li px 17 -3.171040 1 Li pz - Vector 42 Occ=0.000000D+00 E= 7.544762D-05 - MO Center= -4.3D-01, -1.4D+00, -4.4D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 6.668547D-04 + MO Center= -3.9D-01, -1.5D+00, -3.6D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.696722 5 Li s 131 -10.695218 7 Li s - 17 5.335963 1 Li pz 15 -5.209640 1 Li px - 75 -1.936276 5 Li py 133 1.938177 7 Li py - 33 -1.786056 2 H s 53 1.780938 4 H s - 101 1.438260 6 Li pz 99 -1.403376 6 Li px + 73 10.860941 5 Li s 131 -10.181983 7 Li s + 17 5.291507 1 Li pz 15 -5.202429 1 Li px + 75 -1.936466 5 Li py 133 1.890813 7 Li py + 33 -1.864234 2 H s 53 1.800268 4 H s + 101 1.468286 6 Li pz 99 -1.409281 6 Li px - Vector 43 Occ=0.000000D+00 E= 3.029118D-04 - MO Center= 8.1D-02, 1.8D-01, 7.8D-02, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 7.221271D-04 + MO Center= 1.4D-01, 2.6D-02, 9.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.212398 1 Li s 131 -12.476440 7 Li s - 73 -12.366537 5 Li s 10 7.396878 1 Li s - 69 -4.627233 5 Li s 127 -4.631719 7 Li s - 102 4.346647 6 Li s 16 3.298068 1 Li py - 134 2.199290 7 Li pz 74 2.150534 5 Li px + 14 21.029012 1 Li s 131 -12.403490 7 Li s + 73 -11.574624 5 Li s 10 7.367022 1 Li s + 127 -4.652570 7 Li s 69 -4.594512 5 Li s + 102 3.738868 6 Li s 16 3.339689 1 Li py + 134 2.143496 7 Li pz 12 2.099977 1 Li py - Vector 44 Occ=0.000000D+00 E= 4.186555D-03 - MO Center= -4.1D-01, 1.1D-01, -4.1D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.266208D-03 + MO Center= -3.9D-01, 1.4D-01, -3.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.866099 1 Li s 73 -12.151572 5 Li s - 131 -12.035290 7 Li s 15 2.569709 1 Li px - 76 -2.520323 5 Li pz 17 2.491844 1 Li pz - 132 -2.492887 7 Li px 75 2.296820 5 Li py - 133 2.254010 7 Li py 134 1.885032 7 Li pz + 14 25.354972 1 Li s 73 -12.958126 5 Li s + 131 -12.847891 7 Li s 76 -2.677267 5 Li pz + 132 -2.661106 7 Li px 15 2.610408 1 Li px + 17 2.518194 1 Li pz 75 2.370219 5 Li py + 133 2.322503 7 Li py 134 2.012987 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.104753D-02 - MO Center= -7.8D-01, -1.6D+00, -7.7D-01, r^2= 2.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.192089D-02 + MO Center= -8.0D-01, -1.5D+00, -8.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.953782 5 Li s 131 -6.980414 7 Li s - 33 -4.713782 2 H s 53 4.702054 4 H s - 13 1.729646 1 Li pz 11 -1.675760 1 Li px - 105 1.584708 6 Li pz 103 -1.564264 6 Li px - 75 -1.214688 5 Li py 133 1.210188 7 Li py + 131 -7.055626 7 Li s 73 6.981893 5 Li s + 33 -4.598278 2 H s 53 4.607375 4 H s + 13 1.726434 1 Li pz 11 -1.702758 1 Li px + 105 1.594572 6 Li pz 103 -1.548139 6 Li px + 75 -1.296259 5 Li py 133 1.295342 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.234651D-02 - MO Center= -3.7D-01, -2.3D-01, -3.9D-01, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.308736D-02 + MO Center= -3.4D-01, -2.6D-01, -3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.005487 5 Li s 131 -4.917943 7 Li s - 33 -2.855552 2 H s 53 2.837891 4 H s - 69 -2.438326 5 Li s 127 2.421711 7 Li s - 134 1.199598 7 Li pz 74 -1.188543 5 Li px - 76 1.159168 5 Li pz 132 -1.111602 7 Li px + 73 5.489403 5 Li s 131 -5.453431 7 Li s + 33 -3.171238 2 H s 53 3.169604 4 H s + 69 -2.455673 5 Li s 127 2.422166 7 Li s + 76 1.260017 5 Li pz 134 1.252788 7 Li pz + 74 -1.228024 5 Li px 132 -1.217465 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.522599D-02 - MO Center= -5.2D-03, -8.5D-02, -1.2D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.564291D-02 + MO Center= -3.9D-02, -7.8D-02, -5.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.507419 1 Li s 102 -9.984588 6 Li s - 14 4.585513 1 Li s 127 -3.720380 7 Li s - 69 -3.671826 5 Li s 98 -3.393166 6 Li s - 11 3.217018 1 Li px 13 3.170285 1 Li pz - 131 3.100112 7 Li s 73 3.025681 5 Li s + 10 10.394073 1 Li s 102 -9.514306 6 Li s + 14 4.085888 1 Li s 69 -3.652582 5 Li s + 127 -3.666301 7 Li s 11 3.126192 1 Li px + 73 3.110407 5 Li s 13 3.087056 1 Li pz + 98 -3.072388 6 Li s 131 2.989032 7 Li s - Vector 48 Occ=0.000000D+00 E= 2.253448D-02 - MO Center= -8.2D-01, -3.6D-01, -8.3D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.259701D-02 + MO Center= -7.8D-01, -3.9D-01, -8.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.305078 1 Li s 131 -7.120384 7 Li s - 73 -7.006932 5 Li s 98 -4.318270 6 Li s - 69 -4.190646 5 Li s 127 -4.185096 7 Li s - 16 2.710524 1 Li py 15 2.476064 1 Li px - 17 2.480086 1 Li pz 102 2.240511 6 Li s + 14 15.082136 1 Li s 131 -7.531488 7 Li s + 73 -7.262965 5 Li s 98 -4.968675 6 Li s + 69 -4.192172 5 Li s 127 -4.155259 7 Li s + 16 2.901892 1 Li py 17 2.509292 1 Li pz + 15 2.473282 1 Li px 33 2.212892 2 H s - Vector 49 Occ=0.000000D+00 E= 2.796092D-02 - MO Center= 3.5D-01, -9.9D-01, 3.7D-01, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.830755D-02 + MO Center= 5.5D-01, -8.6D-01, 5.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.919707 6 Li s 98 -15.283520 6 Li s - 131 -7.863720 7 Li s 73 -7.600838 5 Li s - 10 6.084003 1 Li s 33 3.826497 2 H s - 53 3.791781 4 H s 43 -3.470867 3 H s - 99 3.236771 6 Li px 101 3.160490 6 Li pz + 73 9.909412 5 Li s 131 -9.583010 7 Li s + 69 -3.090261 5 Li s 127 3.048047 7 Li s + 105 3.029892 6 Li pz 103 -2.882222 6 Li px + 76 2.176121 5 Li pz 101 -2.137107 6 Li pz + 132 -2.131783 7 Li px 99 1.973641 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.863041D-02 - MO Center= 5.0D-01, -7.8D-01, 4.7D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.845559D-02 + MO Center= 3.3D-01, -9.0D-01, 3.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.271421 5 Li s 131 -10.234235 7 Li s - 69 -3.275151 5 Li s 127 3.239959 7 Li s - 105 3.062444 6 Li pz 103 -2.993982 6 Li px - 76 2.262243 5 Li pz 132 -2.260895 7 Li px - 101 -2.068773 6 Li pz 99 1.991224 6 Li px + 102 19.045430 6 Li s 98 -15.026940 6 Li s + 131 -7.384713 7 Li s 73 -6.897344 5 Li s + 10 5.787656 1 Li s 14 -4.311422 1 Li s + 43 -3.602080 3 H s 33 3.556995 2 H s + 53 3.537589 4 H s 99 3.243123 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.471938D-02 - MO Center= -4.6D-01, -4.7D-01, -3.8D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.499664D-02 + MO Center= -4.8D-01, -4.8D-01, -4.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.047119 1 Li s 10 -6.841195 1 Li s - 102 -6.722426 6 Li s 131 -6.486074 7 Li s - 73 -5.444317 5 Li s 33 5.226993 2 H s - 53 5.117529 4 H s 98 3.020315 6 Li s - 69 -2.516228 5 Li s 127 -2.375258 7 Li s + 14 18.091277 1 Li s 10 -6.299809 1 Li s + 131 -6.112632 7 Li s 102 -5.925900 6 Li s + 73 -5.645722 5 Li s 33 5.387940 2 H s + 53 5.326059 4 H s 69 -2.588055 5 Li s + 127 -2.526288 7 Li s 98 2.446255 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.524831D-02 - MO Center= -7.0D-01, 2.2D-01, -7.5D-01, r^2= 3.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.568615D-02 + MO Center= -7.5D-01, 2.0D-01, -7.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.610604 5 Li s 131 -22.429166 7 Li s - 17 5.796898 1 Li pz 15 -5.749104 1 Li px - 74 -3.657112 5 Li px 134 3.655833 7 Li pz - 127 3.633084 7 Li s 69 -3.469684 5 Li s - 75 -3.005314 5 Li py 133 2.954914 7 Li py + 73 22.218529 5 Li s 131 -22.208083 7 Li s + 17 5.784767 1 Li pz 15 -5.716168 1 Li px + 134 3.598134 7 Li pz 74 -3.560254 5 Li px + 127 3.536291 7 Li s 69 -3.424998 5 Li s + 75 -2.968557 5 Li py 133 2.941060 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.874235D-02 - MO Center= -2.7D-02, -1.3D+00, -3.2D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.855485D-02 + MO Center= 1.6D-02, -1.4D+00, 1.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.554236 1 Li s 73 -10.661877 5 Li s - 131 -10.317231 7 Li s 102 -7.826904 6 Li s - 10 -4.272669 1 Li s 15 3.168152 1 Li px - 17 3.037988 1 Li pz 98 -2.611179 6 Li s - 69 2.142466 5 Li s 127 2.101719 7 Li s + 14 30.304178 1 Li s 73 -10.468034 5 Li s + 131 -10.151849 7 Li s 102 -8.935361 6 Li s + 10 -3.983186 1 Li s 15 3.221194 1 Li px + 17 3.095695 1 Li pz 98 -2.547356 6 Li s + 16 1.956479 1 Li py 103 1.772138 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.903724D-02 - MO Center= -5.9D-01, -7.4D-01, -5.8D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.955988D-02 + MO Center= -6.5D-01, -8.4D-01, -6.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.651165 1 Li s 10 -13.018192 1 Li s - 73 -9.213282 5 Li s 131 -9.256129 7 Li s - 69 4.804174 5 Li s 127 4.821392 7 Li s - 102 -3.333896 6 Li s 16 3.016657 1 Li py - 98 2.790824 6 Li s 12 -2.163722 1 Li py + 14 24.209013 1 Li s 10 -13.259262 1 Li s + 73 -9.519165 5 Li s 131 -9.507615 7 Li s + 69 4.916646 5 Li s 127 4.929772 7 Li s + 102 -4.328239 6 Li s 98 3.111535 6 Li s + 16 3.092190 1 Li py 53 -2.450175 4 H s - Vector 55 Occ=0.000000D+00 E= 5.398125D-02 - MO Center= -9.7D-01, -3.4D-01, -9.6D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.467724D-02 + MO Center= -9.3D-01, -4.0D-01, -9.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.228588 1 Li s 102 -17.906150 6 Li s - 69 -4.669524 5 Li s 127 -4.646197 7 Li s - 15 3.774532 1 Li px 17 3.752848 1 Li pz - 10 3.433221 1 Li s 12 3.301140 1 Li py - 103 2.960002 6 Li px 105 2.926615 6 Li pz + 14 20.438432 1 Li s 102 -17.584707 6 Li s + 127 -4.499389 7 Li s 69 -4.395730 5 Li s + 15 3.728441 1 Li px 17 3.626613 1 Li pz + 10 3.456456 1 Li s 12 3.315549 1 Li py + 98 2.968311 6 Li s 103 2.960146 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.887209D-02 - MO Center= 3.2D-01, -5.0D-01, 3.3D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.882297D-02 + MO Center= 2.5D-01, -4.1D-01, 2.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.967573 7 Li s 73 10.848782 5 Li s - 33 -4.738872 2 H s 53 4.688327 4 H s - 127 3.514328 7 Li s 69 -3.444243 5 Li s - 76 2.137060 5 Li pz 132 -2.135570 7 Li px - 17 2.084653 1 Li pz 15 -2.067808 1 Li px + 131 -11.261386 7 Li s 73 11.051235 5 Li s + 33 -4.703640 2 H s 53 4.691433 4 H s + 69 -3.746847 5 Li s 127 3.675743 7 Li s + 76 2.230548 5 Li pz 132 -2.229376 7 Li px + 17 2.210860 1 Li pz 15 -2.030941 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.497741D-02 - MO Center= -3.6D-01, -7.1D-01, -3.7D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.596959D-02 + MO Center= -3.5D-01, -4.9D-01, -3.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.644189 4 H s 33 7.589414 2 H s - 14 -5.180147 1 Li s 98 -4.252571 6 Li s - 73 3.153722 5 Li s 131 2.969732 7 Li s - 69 -2.689801 5 Li s 43 -2.612837 3 H s - 127 -2.594868 7 Li s 150 2.498548 8 H s + 33 7.553845 2 H s 53 7.540393 4 H s + 98 -4.016195 6 Li s 102 -3.659064 6 Li s + 131 3.288699 7 Li s 73 3.212074 5 Li s + 43 -3.072661 3 H s 150 2.947915 8 H s + 127 -2.666862 7 Li s 14 -2.600515 1 Li s - Vector 58 Occ=0.000000D+00 E= 6.682665D-02 - MO Center= -8.5D-01, -7.8D-01, -8.4D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.709380D-02 + MO Center= -8.5D-01, -8.0D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.765660 7 Li s 73 -4.680025 5 Li s - 69 4.464761 5 Li s 127 -4.481594 7 Li s - 13 3.106985 1 Li pz 11 -3.078093 1 Li px - 17 -2.722454 1 Li pz 15 2.704801 1 Li px - 70 -1.762174 5 Li px 130 1.766377 7 Li pz + 73 -4.904808 5 Li s 131 4.843083 7 Li s + 69 4.470171 5 Li s 127 -4.392408 7 Li s + 13 3.130005 1 Li pz 11 -3.065945 1 Li px + 17 -2.797803 1 Li pz 15 2.742408 1 Li px + 130 1.749557 7 Li pz 70 -1.735378 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.032300D-02 - MO Center= 1.7D-01, 1.0D+00, 1.8D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.131071D-02 + MO Center= 1.3D-01, 9.6D-01, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.613048 6 Li s 14 -22.326177 1 Li s - 43 4.557147 3 H s 150 -4.300660 8 H s - 103 -4.164302 6 Li px 105 -4.099335 6 Li pz - 15 -2.821695 1 Li px 17 -2.832292 1 Li pz - 73 -2.130756 5 Li s 149 2.113994 8 H s + 102 25.832107 6 Li s 14 -21.805361 1 Li s + 43 4.438579 3 H s 150 -4.207058 8 H s + 103 -4.091820 6 Li px 105 -4.025279 6 Li pz + 15 -2.685198 1 Li px 17 -2.671094 1 Li pz + 149 2.089515 8 H s 42 -2.013724 3 H s - Vector 60 Occ=0.000000D+00 E= 9.333159D-02 - MO Center= 2.5D-01, -7.2D-01, 2.5D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.209244D-02 + MO Center= 2.4D-01, -7.2D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.675344 1 Li s 98 -7.226469 6 Li s - 10 5.789801 1 Li s 102 -5.287831 6 Li s - 73 -4.777040 5 Li s 131 -4.761408 7 Li s - 127 -2.695898 7 Li s 69 -2.664894 5 Li s - 33 2.508154 2 H s 53 2.481898 4 H s + 14 15.822342 1 Li s 98 -7.095534 6 Li s + 10 5.800458 1 Li s 102 -5.180740 6 Li s + 73 -4.897315 5 Li s 131 -4.864156 7 Li s + 127 -2.767110 7 Li s 69 -2.726949 5 Li s + 33 2.388342 2 H s 99 2.358282 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.181022D-01 - MO Center= -2.0D-01, -3.2D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.183953D-01 + MO Center= -2.1D-01, -3.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.746870 1 Li s 102 -2.457971 6 Li s - 143 -0.745569 7 Li dxz 85 -0.741257 5 Li dxz - 32 0.550419 2 H s 94 -0.546269 6 Li s - 128 0.534166 7 Li px 52 0.531039 4 H s - 72 0.532233 5 Li pz 150 -0.527743 8 H s + 14 3.063103 1 Li s 102 -2.571423 6 Li s + 143 -0.731816 7 Li dxz 85 -0.725038 5 Li dxz + 94 -0.558919 6 Li s 6 -0.525196 1 Li s + 32 0.525381 2 H s 52 0.512775 4 H s + 65 -0.505858 5 Li s 123 -0.504237 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.206581D-01 - MO Center= -4.2D-01, -5.5D-02, -3.9D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.213377D-01 + MO Center= -4.2D-01, -4.7D-02, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.881986 4 H s 32 0.865879 2 H s - 53 0.694246 4 H s 33 -0.675242 2 H s - 83 -0.495551 5 Li dxx 146 0.491551 7 Li dzz - 13 0.486318 1 Li pz 11 -0.474335 1 Li px - 142 -0.370983 7 Li dxy 84 0.365735 5 Li dxy + 52 -0.866776 4 H s 32 0.856273 2 H s + 53 0.671314 4 H s 33 -0.645415 2 H s + 83 -0.498184 5 Li dxx 146 0.491718 7 Li dzz + 13 0.485191 1 Li pz 11 -0.470538 1 Li px + 142 -0.374367 7 Li dxy 143 0.373023 7 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.304731D-01 - MO Center= -5.2D-01, -6.1D-01, -5.2D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.306800D-01 + MO Center= -5.3D-01, -6.2D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.431927 1 Li s 98 -2.827832 6 Li s - 69 -2.249608 5 Li s 127 -2.258817 7 Li s - 14 -2.046500 1 Li s 102 2.047466 6 Li s - 33 1.601699 2 H s 53 1.536881 4 H s - 11 1.091144 1 Li px 13 1.066905 1 Li pz + 10 5.259855 1 Li s 98 -2.666538 6 Li s + 69 -2.149276 5 Li s 127 -2.154881 7 Li s + 14 -2.083776 1 Li s 102 1.986459 6 Li s + 33 1.434613 2 H s 53 1.421484 4 H s + 11 1.046572 1 Li px 13 1.034657 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.384610D-01 - MO Center= 7.4D-02, -6.7D-01, 6.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.373862D-01 + MO Center= 8.4D-02, -6.9D-01, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.847530 2 H s 53 -3.859966 4 H s - 131 0.984579 7 Li s 73 -0.973643 5 Li s - 13 -0.752204 1 Li pz 11 0.728499 1 Li px - 52 0.660472 4 H s 116 0.659629 6 Li dyz - 32 -0.653717 2 H s 113 -0.649372 6 Li dxy + 33 3.932956 2 H s 53 -3.930623 4 H s + 131 1.095599 7 Li s 73 -1.079419 5 Li s + 13 -0.750450 1 Li pz 11 0.746113 1 Li px + 32 -0.710043 2 H s 52 0.710326 4 H s + 116 0.672961 6 Li dyz 113 -0.662985 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.693812D-01 - MO Center= 7.2D-03, -5.2D-01, -1.2D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.690772D-01 + MO Center= 7.5D-02, -5.2D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.789784 4 H s 33 1.643152 2 H s - 131 1.012985 7 Li s 73 -0.845141 5 Li s - 142 0.712160 7 Li dxy 87 -0.676505 5 Li dyz - 86 0.629608 5 Li dyy 144 -0.587923 7 Li dyy - 84 -0.583026 5 Li dxy 113 0.563634 6 Li dxy + 53 1.884554 4 H s 33 -1.605495 2 H s + 131 -1.121356 7 Li s 73 0.795960 5 Li s + 142 -0.726883 7 Li dxy 87 0.682685 5 Li dyz + 86 -0.633614 5 Li dyy 84 0.596338 5 Li dxy + 113 -0.597441 6 Li dxy 144 0.555259 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.703540D-01 - MO Center= -1.3D-01, -6.4D-01, -4.7D-03, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.700722D-01 + MO Center= -2.0D-01, -6.2D-01, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.246522 1 Li s 14 2.402929 1 Li s - 69 -2.268210 5 Li s 127 -2.248756 7 Li s - 73 -2.069735 5 Li s 131 -2.021975 7 Li s - 102 1.852023 6 Li s 12 1.665726 1 Li py - 33 1.664021 2 H s 53 1.523267 4 H s + 10 5.255573 1 Li s 14 2.603438 1 Li s + 69 -2.306367 5 Li s 127 -2.276785 7 Li s + 73 -2.191015 5 Li s 131 -2.064595 7 Li s + 102 1.842793 6 Li s 33 1.830853 2 H s + 12 1.678877 1 Li py 53 1.569983 4 H s - Vector 67 Occ=0.000000D+00 E= 1.815084D-01 - MO Center= -3.5D-01, -4.2D-02, -3.5D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.817368D-01 + MO Center= -3.7D-01, -4.2D-02, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.088562 5 Li s 131 -2.071703 7 Li s - 33 -1.340875 2 H s 53 1.334529 4 H s - 85 -0.985602 5 Li dxz 143 0.982541 7 Li dxz - 17 0.869666 1 Li pz 15 -0.858319 1 Li px - 72 0.615832 5 Li pz 128 -0.600089 7 Li px + 73 2.096993 5 Li s 131 -2.097546 7 Li s + 53 1.355466 4 H s 33 -1.340781 2 H s + 85 -0.982161 5 Li dxz 143 0.980960 7 Li dxz + 17 0.874887 1 Li pz 15 -0.863586 1 Li px + 145 0.599611 7 Li dyz 84 -0.592030 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.068654D-01 - MO Center= -4.4D-01, -6.3D-01, -4.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.069032D-01 + MO Center= -4.3D-01, -6.6D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.756126 2 H s 53 -1.583565 4 H s - 69 -1.363567 5 Li s 127 1.071981 7 Li s - 84 -1.037036 5 Li dxy 145 1.023932 7 Li dyz - 9 -0.866971 1 Li pz 7 0.780497 1 Li px - 99 0.727501 6 Li px 101 -0.716006 6 Li pz + 33 2.007444 2 H s 53 -1.854624 4 H s + 69 -1.270749 5 Li s 84 -1.046738 5 Li dxy + 145 1.035424 7 Li dyz 127 0.967605 7 Li s + 9 -0.892491 1 Li pz 7 0.820504 1 Li px + 99 0.727210 6 Li px 101 -0.720512 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.072163D-01 - MO Center= -2.8D-01, -8.6D-01, -3.2D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.078273D-01 + MO Center= -2.3D-01, -8.9D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.497917 1 Li s 14 3.501289 1 Li s - 127 -2.068457 7 Li s 69 -1.903044 5 Li s - 102 -1.499126 6 Li s 11 1.354292 1 Li px - 13 1.335324 1 Li pz 53 1.166663 4 H s - 131 -1.028157 7 Li s 73 -0.985925 5 Li s + 10 4.518599 1 Li s 14 3.519136 1 Li s + 127 -2.226930 7 Li s 69 -2.087406 5 Li s + 53 1.403497 4 H s 11 1.302603 1 Li px + 13 1.291544 1 Li pz 102 -1.210973 6 Li s + 131 -1.182576 7 Li s 33 1.105370 2 H s - Vector 70 Occ=0.000000D+00 E= 2.156955D-01 - MO Center= -2.0D-02, -8.3D-01, -7.8D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.148743D-01 + MO Center= -3.6D-02, -8.1D-01, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.338493 4 H s 33 2.318456 2 H s - 94 -1.434841 6 Li s 102 1.288580 6 Li s - 127 -1.292707 7 Li s 69 -1.271186 5 Li s - 14 1.160260 1 Li s 26 1.083230 1 Li dxz - 114 1.080850 6 Li dxz 73 -1.063256 5 Li s + 33 2.433581 2 H s 53 2.441908 4 H s + 14 1.466340 1 Li s 94 -1.368951 6 Li s + 127 -1.247114 7 Li s 69 -1.231124 5 Li s + 98 -1.108542 6 Li s 114 1.107452 6 Li dxz + 73 -1.056534 5 Li s 131 -1.050674 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.255348D-01 - MO Center= 3.1D-01, -9.6D-01, 3.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.243050D-01 + MO Center= 3.4D-01, -9.9D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.876627 6 Li s 102 -3.315852 6 Li s - 73 2.122317 5 Li s 131 2.094664 7 Li s - 69 -1.603697 5 Li s 127 -1.585993 7 Li s - 33 -1.464834 2 H s 53 -1.416803 4 H s - 99 -1.135126 6 Li px 101 -1.117074 6 Li pz + 98 4.950822 6 Li s 102 -3.213311 6 Li s + 131 2.122231 7 Li s 73 2.101727 5 Li s + 53 -1.671393 4 H s 33 -1.663016 2 H s + 69 -1.589312 5 Li s 127 -1.596882 7 Li s + 99 -1.180866 6 Li px 101 -1.158168 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.313719D-01 - MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.329837D-01 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.654254 2 H s 52 -1.658872 4 H s - 53 -1.592216 4 H s 33 1.575700 2 H s - 131 1.560225 7 Li s 73 -1.527427 5 Li s - 24 1.284819 1 Li dxx 29 -1.280670 1 Li dzz - 127 -0.776810 7 Li s 97 -0.750342 6 Li pz + 32 1.662386 2 H s 52 -1.645652 4 H s + 33 1.538321 2 H s 73 -1.520171 5 Li s + 131 1.512411 7 Li s 53 -1.499041 4 H s + 24 1.318320 1 Li dxx 29 -1.313603 1 Li dzz + 127 -0.778179 7 Li s 69 0.764850 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.495125D-01 - MO Center= 3.4D-03, -8.4D-01, 2.0D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.493091D-01 + MO Center= -1.2D-02, -8.7D-01, -1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.933930 1 Li s 98 -3.911998 6 Li s - 33 3.433256 2 H s 53 3.431132 4 H s - 10 -3.114600 1 Li s 73 -1.932199 5 Li s - 131 -1.925213 7 Li s 102 -1.778497 6 Li s - 32 1.756572 2 H s 52 1.753558 4 H s + 14 6.015058 1 Li s 98 -3.807855 6 Li s + 33 3.395870 2 H s 53 3.409045 4 H s + 10 -2.882833 1 Li s 102 -2.100300 6 Li s + 131 -1.829799 7 Li s 73 -1.801950 5 Li s + 6 -1.771001 1 Li s 52 1.602760 4 H s - Vector 74 Occ=0.000000D+00 E= 2.629045D-01 - MO Center= 2.7D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.615184D-01 + MO Center= 2.5D-01, -6.8D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.319259 5 Li s 127 -2.327372 7 Li s - 53 -1.762444 4 H s 33 1.712298 2 H s - 131 1.513707 7 Li s 73 -1.479563 5 Li s - 87 -1.212240 5 Li dyz 142 1.198909 7 Li dxy - 116 1.171129 6 Li dyz 113 -1.148232 6 Li dxy + 127 -2.302756 7 Li s 69 2.288476 5 Li s + 33 1.664960 2 H s 53 -1.669084 4 H s + 131 1.455442 7 Li s 73 -1.445589 5 Li s + 87 -1.178289 5 Li dyz 142 1.171234 7 Li dxy + 116 1.132867 6 Li dyz 113 -1.117864 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.797207D-01 - MO Center= 1.2D-01, -7.7D-01, 1.3D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.797703D-01 + MO Center= 1.0D-01, -7.2D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.124289 1 Li s 102 -4.140886 6 Li s - 14 3.946747 1 Li s 32 -2.688843 2 H s - 52 -2.666032 4 H s 33 -2.586123 2 H s - 53 -2.575576 4 H s 98 -1.780767 6 Li s - 94 1.608420 6 Li s 11 1.427365 1 Li px + 10 5.537581 1 Li s 102 -3.790411 6 Li s + 14 3.266533 1 Li s 52 -2.770808 4 H s + 32 -2.756078 2 H s 33 -2.735575 2 H s + 53 -2.748943 4 H s 98 -1.767864 6 Li s + 94 1.537321 6 Li s 11 1.445511 1 Li px - Vector 76 Occ=0.000000D+00 E= 2.843836D-01 + Vector 76 Occ=0.000000D+00 E= 2.848446D-01 MO Center= -7.2D-01, -8.9D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.930252 1 Li s 102 -3.287115 6 Li s - 73 -3.232619 5 Li s 131 -3.236529 7 Li s - 98 2.120729 6 Li s 10 -1.912143 1 Li s - 32 1.356726 2 H s 52 1.351030 4 H s - 27 1.306962 1 Li dyy 6 -1.152013 1 Li s + 14 10.306080 1 Li s 102 -3.456729 6 Li s + 131 -3.343391 7 Li s 73 -3.325883 5 Li s + 98 1.970718 6 Li s 10 -1.844578 1 Li s + 27 1.327335 1 Li dyy 32 1.318659 2 H s + 52 1.321196 4 H s 6 -1.215188 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.115994D-01 - MO Center= -1.1D-01, -2.5D-01, -9.5D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.127912D-01 + MO Center= -1.1D-01, -2.3D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -6.281268 1 Li s 10 6.080893 1 Li s - 102 4.888839 6 Li s 98 -3.654465 6 Li s - 94 -3.440089 6 Li s 6 2.687725 1 Li s - 95 2.541422 6 Li px 97 2.464840 6 Li pz - 127 -2.426757 7 Li s 69 -2.403704 5 Li s + 10 5.836271 1 Li s 14 -5.829483 1 Li s + 102 4.513856 6 Li s 98 -3.528585 6 Li s + 94 -3.350927 6 Li s 6 2.581853 1 Li s + 95 2.458726 6 Li px 127 -2.412977 7 Li s + 69 -2.382699 5 Li s 97 2.352899 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.215560D-01 - MO Center= 1.9D-01, -7.5D-01, 1.7D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.201424D-01 + MO Center= 1.7D-01, -7.6D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.284874 4 H s 32 5.227333 2 H s - 131 4.204170 7 Li s 73 -4.153276 5 Li s - 97 -2.784997 6 Li pz 95 2.585553 6 Li px - 53 -2.562656 4 H s 33 2.535368 2 H s - 65 2.298273 5 Li s 123 -2.282300 7 Li s + 32 5.264925 2 H s 52 -5.291202 4 H s + 73 -4.324625 5 Li s 131 4.253676 7 Li s + 33 2.855865 2 H s 53 -2.854302 4 H s + 97 -2.629236 6 Li pz 95 2.615432 6 Li px + 65 2.387789 5 Li s 123 -2.323578 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.229942D-01 - MO Center= 3.8D-01, -2.9D-01, 3.7D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.229718D-01 + MO Center= 4.3D-01, -2.7D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.022098 6 Li s 14 -8.161872 1 Li s - 94 -4.274731 6 Li s 95 3.464640 6 Li px - 97 3.307681 6 Li pz 7 2.855716 1 Li px - 9 2.807442 1 Li pz 98 -2.676073 6 Li s - 26 2.234691 1 Li dxz 114 -2.111859 6 Li dxz + 102 11.410707 6 Li s 14 -7.363466 1 Li s + 94 -4.260052 6 Li s 95 3.307637 6 Li px + 97 3.295894 6 Li pz 98 -2.782043 6 Li s + 7 2.745224 1 Li px 9 2.710671 1 Li pz + 26 2.111048 1 Li dxz 114 -2.043995 6 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.418048D-01 - MO Center= -1.6D-02, 3.0D-01, -2.2D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.415000D-01 + MO Center= 3.7D-02, 2.2D-01, 2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.508390 6 Li s 14 5.969481 1 Li s - 26 -2.242377 1 Li dxz 98 2.208258 6 Li s - 94 1.716070 6 Li s 95 -1.364685 6 Li px - 97 -1.353658 6 Li pz 32 1.273038 2 H s - 52 1.252125 4 H s 114 1.239586 6 Li dxz + 102 6.863254 6 Li s 14 -6.100651 1 Li s + 26 2.276681 1 Li dxz 98 -2.263001 6 Li s + 94 -1.863992 6 Li s 95 1.421753 6 Li px + 97 1.407118 6 Li pz 7 1.281845 1 Li px + 9 1.270459 1 Li pz 32 -1.249479 2 H s - Vector 81 Occ=0.000000D+00 E= 3.597532D-01 - MO Center= -9.4D-01, -2.7D-01, -5.1D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.607025D-01 + MO Center= -8.3D-01, -4.2D-01, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.693272 5 Li s 131 -6.588041 7 Li s - 127 3.194605 7 Li s 123 3.037499 7 Li s - 69 -2.739601 5 Li s 65 -2.303712 5 Li s - 15 -1.879956 1 Li px 28 -1.752507 1 Li dyz - 7 1.742405 1 Li px 25 1.718490 1 Li dxy + 73 6.127865 5 Li s 131 -6.146470 7 Li s + 127 2.996021 7 Li s 69 -2.862540 5 Li s + 123 2.637178 7 Li s 65 -2.450161 5 Li s + 28 -1.782005 1 Li dyz 25 1.750838 1 Li dxy + 15 -1.729190 1 Li px 17 1.688620 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.601211D-01 - MO Center= -2.7D-01, 4.0D-01, -6.9D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.611750D-01 + MO Center= -4.2D-01, 4.2D-01, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.994603 1 Li s 102 -6.472972 6 Li s - 65 -3.202795 5 Li s 123 -2.516873 7 Li s - 69 -2.121275 5 Li s 98 1.700473 6 Li s - 6 -1.544227 1 Li s 86 1.414577 5 Li dyy - 127 -1.366829 7 Li s 131 -1.276704 7 Li s + 14 7.892047 1 Li s 102 -6.534400 6 Li s + 65 -2.959233 5 Li s 123 -2.784424 7 Li s + 69 -1.839014 5 Li s 98 1.718584 6 Li s + 127 -1.668452 7 Li s 6 -1.550151 1 Li s + 86 1.331415 5 Li dyy 144 1.254624 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.673271D-01 - MO Center= -2.3D-01, 1.6D-02, -2.3D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.681104D-01 + MO Center= -2.4D-01, 1.2D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.872679 5 Li s 131 -6.883588 7 Li s - 65 -1.802273 5 Li s 123 1.789614 7 Li s - 76 1.276734 5 Li pz 132 -1.272058 7 Li px - 66 1.171348 5 Li px 126 -1.176783 7 Li pz - 9 -1.158074 1 Li pz 7 1.137254 1 Li px + 73 7.185599 5 Li s 131 -7.173753 7 Li s + 123 2.051855 7 Li s 65 -2.017246 5 Li s + 76 1.320146 5 Li pz 132 -1.315235 7 Li px + 9 -1.237289 1 Li pz 17 1.241108 1 Li pz + 7 1.230576 1 Li px 15 -1.233934 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.808392D-01 - MO Center= -1.8D-02, -6.8D-01, -2.8D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.813501D-01 + MO Center= -2.1D-02, -6.3D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.390016 1 Li s 102 -3.635142 6 Li s - 94 -2.067910 6 Li s 32 1.837727 2 H s - 52 1.835037 4 H s 98 -1.375139 6 Li s - 123 1.031117 7 Li s 65 1.025409 5 Li s - 6 0.993763 1 Li s 69 0.978218 5 Li s + 14 4.145019 1 Li s 102 -3.684096 6 Li s + 94 -1.809122 6 Li s 32 1.762126 2 H s + 52 1.738451 4 H s 98 -1.362835 6 Li s + 65 1.035947 5 Li s 123 1.031925 7 Li s + 6 1.000881 1 Li s 124 -0.901132 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.836538D-01 - MO Center= -2.7D-01, 4.1D-02, -2.4D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.840074D-01 + MO Center= 3.6D-02, -4.2D-01, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.273039 7 Li s 73 2.233481 5 Li s - 28 -0.787708 1 Li dyz 25 0.774231 1 Li dxy - 68 -0.768404 5 Li pz 126 -0.767309 7 Li pz - 17 0.758338 1 Li pz 124 0.761199 7 Li px - 66 0.749176 5 Li px 15 -0.744385 1 Li px + 131 -1.567719 7 Li s 73 1.518612 5 Li s + 126 -0.837994 7 Li pz 66 0.829391 5 Li px + 28 -0.794448 1 Li dyz 25 0.780741 1 Li dxy + 9 -0.757369 1 Li pz 7 0.728667 1 Li px + 87 0.631771 5 Li dyz 142 -0.619884 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.858046D-01 - MO Center= 2.1D-01, -3.7D-01, 2.0D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.851753D-01 + MO Center= -8.1D-02, 1.4D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.160621 5 Li s 131 -1.145048 7 Li s - 33 0.732565 2 H s 65 -0.694137 5 Li s - 123 0.686600 7 Li s 53 -0.680477 4 H s - 32 -0.664735 2 H s 52 0.630914 4 H s - 97 0.627084 6 Li pz 95 -0.602160 6 Li px + 73 1.735730 5 Li s 131 -1.742043 7 Li s + 32 -0.871410 2 H s 52 0.873017 4 H s + 123 0.779880 7 Li s 68 -0.765847 5 Li pz + 124 0.764616 7 Li px 65 -0.756081 5 Li s + 97 0.647756 6 Li pz 95 -0.623912 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.955649D-01 - MO Center= -2.3D-01, -9.1D-01, -2.1D-01, r^2= 9.6D+00 + Vector 87 Occ=0.000000D+00 E= 3.943964D-01 + MO Center= -1.4D-01, -1.0D+00, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.626168 6 Li s 98 1.403441 6 Li s - 53 1.303585 4 H s 33 1.291853 2 H s - 102 -1.157923 6 Li s 69 -1.053469 5 Li s - 127 -1.045760 7 Li s 115 -0.948756 6 Li dyy - 11 -0.917796 1 Li px 13 -0.904533 1 Li pz + 98 1.672442 6 Li s 102 -1.654381 6 Li s + 94 1.588483 6 Li s 10 -1.382215 1 Li s + 26 -1.192671 1 Li dxz 6 -1.147339 1 Li s + 11 -0.952612 1 Li px 13 -0.944579 1 Li pz + 33 0.908343 2 H s 53 0.909972 4 H s - Vector 88 Occ=0.000000D+00 E= 3.995416D-01 - MO Center= -1.7D-01, 8.6D-02, -1.9D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 3.996675D-01 + MO Center= -2.5D-01, -4.1D-02, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -5.314542 1 Li s 10 4.910130 1 Li s - 6 3.768424 1 Li s 102 3.365663 6 Li s - 69 -2.409150 5 Li s 127 -2.421031 7 Li s - 53 1.851026 4 H s 33 1.832434 2 H s - 27 -1.664814 1 Li dyy 98 -1.591717 6 Li s + 14 5.973388 1 Li s 10 -4.862075 1 Li s + 6 -3.753239 1 Li s 102 -3.112141 6 Li s + 69 2.583076 5 Li s 127 2.593838 7 Li s + 53 -2.148209 4 H s 33 -2.132410 2 H s + 7 -1.784053 1 Li px 9 -1.741679 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.046423D-01 - MO Center= 8.7D-02, 3.1D-01, 7.9D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.047682D-01 + MO Center= 8.1D-02, 4.2D-01, 7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.272483 1 Li s 73 -6.362748 5 Li s - 131 -6.389309 7 Li s 6 -2.666201 1 Li s - 10 -2.631212 1 Li s 112 2.202723 6 Li dxx - 117 2.193224 6 Li dzz 94 -1.956183 6 Li s - 7 -1.869549 1 Li px 16 1.857298 1 Li py + 14 13.451769 1 Li s 73 -6.169614 5 Li s + 131 -6.196243 7 Li s 6 -2.385425 1 Li s + 10 -2.347406 1 Li s 112 2.241966 6 Li dxx + 117 2.227102 6 Li dzz 94 -2.002634 6 Li s + 7 -1.903603 1 Li px 16 1.909410 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.221857D-01 - MO Center= 5.5D-02, -4.7D-01, 4.1D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.238273D-01 + MO Center= 1.8D-02, -4.4D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.129067 2 H s 52 -3.134239 4 H s - 97 -2.691423 6 Li pz 95 2.657044 6 Li px - 73 1.727602 5 Li s 131 -1.711618 7 Li s - 112 -1.331768 6 Li dxx 117 1.315348 6 Li dzz - 66 -0.970894 5 Li px 126 0.957388 7 Li pz + 32 2.970306 2 H s 52 -2.968133 4 H s + 97 -2.592496 6 Li pz 95 2.534685 6 Li px + 73 1.493119 5 Li s 131 -1.472196 7 Li s + 112 -1.292652 6 Li dxx 117 1.292825 6 Li dzz + 126 1.116531 7 Li pz 66 -1.108938 5 Li px - Vector 91 Occ=0.000000D+00 E= 4.282750D-01 - MO Center= 7.6D-01, -1.5D+00, 7.4D-01, r^2= 7.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.273822D-01 + MO Center= 7.4D-01, -1.3D+00, 7.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.278076 2 H s 52 2.284106 4 H s - 102 -2.044813 6 Li s 73 1.776310 5 Li s - 131 1.777489 7 Li s 14 -1.576335 1 Li s - 96 1.568566 6 Li py 92 -1.121316 6 Li py - 95 1.072890 6 Li px 97 1.072678 6 Li pz + 102 2.368274 6 Li s 32 -2.077100 2 H s + 52 -2.047556 4 H s 96 -1.579895 6 Li py + 73 -1.260136 5 Li s 131 -1.244083 7 Li s + 95 -1.134925 6 Li px 92 1.107496 6 Li py + 97 -1.108341 6 Li pz 6 -0.945614 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.350386D-01 - MO Center= -7.5D-01, -8.4D-01, -7.2D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.358220D-01 + MO Center= -7.4D-01, -9.2D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.704444 1 Li s 26 2.792846 1 Li dxz - 8 -2.498708 1 Li py 73 -2.496166 5 Li s - 131 -2.503177 7 Li s 102 -2.363750 6 Li s - 114 -1.611564 6 Li dxz 126 -1.495631 7 Li pz - 146 1.469121 7 Li dzz 66 -1.446717 5 Li px + 14 7.957854 1 Li s 26 2.705954 1 Li dxz + 131 -2.698157 7 Li s 73 -2.640858 5 Li s + 8 -2.397572 1 Li py 102 -2.259116 6 Li s + 52 -1.859578 4 H s 32 -1.751283 2 H s + 114 -1.539832 6 Li dxz 7 1.488304 1 Li px - Vector 93 Occ=0.000000D+00 E= 4.389555D-01 - MO Center= -3.4D-01, -3.6D-01, -3.7D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.388898D-01 + MO Center= -3.2D-01, -3.6D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.962778 1 Li pz 7 3.904142 1 Li px - 33 -2.403981 2 H s 53 2.365997 4 H s - 83 -2.290775 5 Li dxx 66 2.264983 5 Li px - 126 -2.265493 7 Li pz 146 2.275440 7 Li dzz - 28 -2.246382 1 Li dyz 25 2.221392 1 Li dxy + 9 -3.926957 1 Li pz 7 3.828025 1 Li px + 33 -2.365381 2 H s 53 2.299279 4 H s + 83 -2.245268 5 Li dxx 25 2.210749 1 Li dxy + 28 -2.220054 1 Li dyz 66 2.169471 5 Li px + 146 2.178954 7 Li dzz 126 -2.118678 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.494614D-01 - MO Center= -6.7D-01, -1.3D+00, -6.5D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.487926D-01 + MO Center= -6.9D-01, -1.3D+00, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.999909 1 Li s 52 2.708432 4 H s - 32 2.671772 2 H s 10 -2.257472 1 Li s - 29 2.162859 1 Li dzz 24 2.132461 1 Li dxx - 95 1.829008 6 Li px 97 1.801798 6 Li pz - 125 1.702083 7 Li py 67 1.669345 5 Li py + 14 3.396224 1 Li s 52 2.578880 4 H s + 32 2.504959 2 H s 10 -2.276396 1 Li s + 29 2.245484 1 Li dzz 24 2.209816 1 Li dxx + 95 1.875967 6 Li px 97 1.843007 6 Li pz + 125 1.676376 7 Li py 67 1.645583 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.699374D-01 - MO Center= 5.9D-02, -6.7D-01, 1.5D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.708675D-01 + MO Center= -5.0D-03, -6.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.204840 2 H s 52 -4.023750 4 H s - 33 -2.502311 2 H s 53 2.366934 4 H s - 131 -1.878830 7 Li s 73 1.850061 5 Li s - 127 1.439900 7 Li s 69 -1.377110 5 Li s - 125 1.289371 7 Li py 67 -1.265046 5 Li py + 32 4.389956 2 H s 52 -4.124561 4 H s + 33 -2.430208 2 H s 53 2.249213 4 H s + 131 -1.932900 7 Li s 73 1.896066 5 Li s + 127 1.442413 7 Li s 69 -1.368169 5 Li s + 125 1.270939 7 Li py 67 -1.230317 5 Li py - Vector 96 Occ=0.000000D+00 E= 4.711186D-01 - MO Center= -2.1D-01, -1.7D-01, -3.0D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.724146D-01 + MO Center= -2.3D-01, -1.5D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.122907 1 Li dxx 29 3.086660 1 Li dzz - 7 2.806357 1 Li px 9 2.764501 1 Li pz - 52 -2.550619 4 H s 32 -2.258220 2 H s - 6 -2.130753 1 Li s 114 -2.094532 6 Li dxz - 53 2.074265 4 H s 95 2.034260 6 Li px + 24 3.106163 1 Li dxx 29 3.056554 1 Li dzz + 52 -2.719221 4 H s 7 2.695257 1 Li px + 9 2.626807 1 Li pz 32 -2.326005 2 H s + 6 -2.295951 1 Li s 53 1.970688 4 H s + 114 -1.975663 6 Li dxz 95 1.873081 6 Li px - Vector 97 Occ=0.000000D+00 E= 5.127605D-01 - MO Center= 1.3D-01, 4.5D-01, 1.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.136824D-01 + MO Center= 1.3D-01, 4.2D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.735570 6 Li s 14 -4.060616 1 Li s - 33 3.008233 2 H s 53 3.022199 4 H s - 10 2.555190 1 Li s 98 -2.288904 6 Li s - 42 -2.237011 3 H s 127 -2.235056 7 Li s - 32 -2.223151 2 H s 52 -2.211300 4 H s + 102 4.560952 6 Li s 14 -3.782001 1 Li s + 33 2.996716 2 H s 53 3.011235 4 H s + 10 2.554731 1 Li s 32 -2.269580 2 H s + 52 -2.276896 4 H s 69 -2.246518 5 Li s + 127 -2.250065 7 Li s 98 -2.227382 6 Li s + + Vector 98 Occ=0.000000D+00 E= 5.302827D-01 + MO Center= 1.7D-01, 1.1D+00, 1.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.998129 7 Li s 73 -1.961008 5 Li s + 7 -1.794934 1 Li px 9 1.713726 1 Li pz + 68 1.404662 5 Li pz 124 -1.373027 7 Li px + 33 -1.274286 2 H s 53 1.213738 4 H s + 25 -1.200070 1 Li dxy 28 1.189129 1 Li dyz + + Vector 99 Occ=0.000000D+00 E= 5.406849D-01 + MO Center= 2.1D-01, 9.7D-01, 2.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.682364 6 Li s 14 -6.822769 1 Li s + 95 2.732974 6 Li px 97 2.721012 6 Li pz + 149 2.209851 8 H s 112 -2.190589 6 Li dxx + 117 -2.184447 6 Li dzz 43 2.148997 3 H s + 9 2.074990 1 Li pz 150 -2.063413 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.628573D-01 + MO Center= -1.1D-01, 4.8D-01, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.251790 1 Li s 102 -5.063752 6 Li s + 98 -4.202051 6 Li s 53 3.186657 4 H s + 33 3.136041 2 H s 42 2.615884 3 H s + 43 -2.589950 3 H s 6 2.534013 1 Li s + 150 2.384995 8 H s 149 -2.012127 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.710589D-01 + MO Center= -6.3D-01, -1.1D+00, -5.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.040056 1 Li pz 7 1.975703 1 Li px + 33 1.788320 2 H s 123 1.727408 7 Li s + 53 -1.696282 4 H s 65 -1.684850 5 Li s + 73 -1.488278 5 Li s 131 1.463600 7 Li s + 32 -1.178804 2 H s 52 1.177913 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.339133D-01 + MO Center= -7.1D-02, -1.9D-01, -6.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.548013 1 Li s 94 3.275241 6 Li s + 131 -2.534033 7 Li s 6 2.505481 1 Li s + 73 -2.498938 5 Li s 8 -2.348902 1 Li py + 29 -2.251530 1 Li dzz 24 -2.238590 1 Li dxx + 27 -2.056242 1 Li dyy 68 1.892786 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.534199D-01 + MO Center= 3.8D-01, -1.0D+00, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.887427 4 H s 32 3.624460 2 H s + 97 -1.224886 6 Li pz 65 0.987674 5 Li s + 95 0.971396 6 Li px 117 0.890245 6 Li dzz + 112 -0.866243 6 Li dxx 123 -0.822295 7 Li s + 33 -0.672325 2 H s 67 -0.663816 5 Li py + + Vector 104 Occ=0.000000D+00 E= 7.564984D-01 + MO Center= 6.2D-02, -9.8D-01, 2.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.179859 6 Li s 14 3.006204 1 Li s + 10 1.977765 1 Li s 102 -1.903775 6 Li s + 32 -1.822174 2 H s 7 -1.378279 1 Li px + 98 -1.372157 6 Li s 9 -1.347019 1 Li pz + 95 -1.327711 6 Li px 24 -1.201964 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.842005D-01 + MO Center= -1.6D-01, -1.3D+00, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.458125 1 Li pz 7 2.417761 1 Li px + 29 -1.447628 1 Li dzz 24 1.421283 1 Li dxx + 32 1.064258 2 H s 52 -1.054793 4 H s + 127 -1.053200 7 Li s 69 1.041175 5 Li s + 25 1.028037 1 Li dxy 28 -1.032634 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.119770D-01 + MO Center= 1.4D-01, 8.5D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.872455 1 Li s 52 1.675481 4 H s + 32 1.665656 2 H s 10 -1.182791 1 Li s + 102 -1.173580 6 Li s 65 -0.980447 5 Li s + 7 -0.970006 1 Li px 123 -0.974253 7 Li s + 9 -0.948495 1 Li pz 98 0.917615 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.174651D-01 + MO Center= 2.3D-01, 5.0D-01, 2.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.013543 7 Li s 65 0.991867 5 Li s + 117 -0.639078 6 Li dzz 112 0.633624 6 Li dxx + 37 -0.543754 2 H px 59 0.536214 4 H pz + 49 0.526218 3 H pz 47 -0.521495 3 H px + 156 -0.518490 8 H pz 154 0.513682 8 H px + + Vector 108 Occ=0.000000D+00 E= 8.275672D-01 + MO Center= 1.6D-01, 1.3D+00, 1.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.760910 4 H s 32 1.748448 2 H s + 98 1.675587 6 Li s 65 -1.388017 5 Li s + 123 -1.386190 7 Li s 10 -1.247034 1 Li s + 53 -1.055312 4 H s 33 -1.048869 2 H s + 102 -0.968524 6 Li s 73 0.791157 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.384995D-01 + MO Center= 2.1D-01, 1.3D+00, 1.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.472613 4 H s 32 1.408808 2 H s + 65 0.979127 5 Li s 123 -0.939774 7 Li s + 87 -0.677467 5 Li dyz 49 -0.671541 3 H pz + 47 0.660854 3 H px 142 0.654754 7 Li dxy + 156 0.641911 8 H pz 154 -0.630044 8 H px + + Vector 110 Occ=0.000000D+00 E= 8.494747D-01 + MO Center= 2.0D-01, 1.1D+00, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.060914 6 Li s 32 -1.534590 2 H s + 52 -1.520113 4 H s 95 -0.942342 6 Li px + 97 -0.912217 6 Li pz 155 0.916678 8 H py + 48 -0.861129 3 H py 102 -0.856245 6 Li s + 33 0.641855 2 H s 53 0.640643 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.903208D-01 + MO Center= 1.8D-01, 5.0D-02, 1.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.816052 6 Li s 102 1.117173 6 Li s + 65 -1.049055 5 Li s 123 -1.042839 7 Li s + 115 -1.037141 6 Li dyy 33 0.909304 2 H s + 53 0.905580 4 H s 117 -0.648089 6 Li dzz + 48 0.643469 3 H py 112 -0.644396 6 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.130089D+00 + MO Center= -4.5D-01, 1.5D-01, -5.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.032380 5 Li dxy 139 -0.998065 7 Li dyz + 65 0.751820 5 Li s 123 -0.743830 7 Li s + 77 -0.515309 5 Li dxx 84 -0.513626 5 Li dxy + 140 0.508796 7 Li dzz 145 0.495635 7 Li dyz + 79 0.481484 5 Li dxz 137 -0.443385 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.133076D+00 + MO Center= -5.3D-01, 1.9D-01, -4.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.678168 1 Li s 139 -1.149036 7 Li dyz + 78 -1.117202 5 Li dxy 10 1.039537 1 Li s + 73 -0.731470 5 Li s 131 -0.721524 7 Li s + 94 -0.698493 6 Li s 137 -0.641257 7 Li dxz + 79 -0.634130 5 Li dxz 145 0.624647 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.146293D+00 + MO Center= -3.2D-01, 1.2D-01, -5.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.011130 5 Li dxz 137 -0.945650 7 Li dxz + 33 0.676060 2 H s 53 -0.669373 4 H s + 65 0.655265 5 Li s 123 -0.588459 7 Li s + 85 -0.555632 5 Li dxz 80 -0.511092 5 Li dyy + 143 0.513571 7 Li dxz 69 0.477972 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.150341D+00 + MO Center= -3.6D-01, -1.9D-01, -1.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.740700 1 Li s 10 2.452960 1 Li s + 98 -1.431428 6 Li s 137 -0.977669 7 Li dxz + 123 -0.931730 7 Li s 79 -0.903936 5 Li dxz + 65 -0.896210 5 Li s 14 -0.816803 1 Li s + 27 -0.819143 1 Li dyy 143 0.628284 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.161033D+00 + MO Center= 4.5D-01, -1.0D+00, 3.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.265127 1 Li s 10 2.209311 1 Li s + 27 -1.372094 1 Li dyy 29 -1.339227 1 Li dzz + 24 -1.329490 1 Li dxx 108 1.240024 6 Li dxz + 69 -1.214570 5 Li s 127 -1.178410 7 Li s + 65 -1.154874 5 Li s 123 -1.033573 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162333D+00 + MO Center= -4.9D-01, -1.6D-02, -4.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.906506 7 Li s 65 1.873049 5 Li s + 9 1.121528 1 Li pz 7 -1.082026 1 Li px + 84 0.891058 5 Li dxy 145 -0.890507 7 Li dyz + 78 -0.878429 5 Li dxy 139 0.871925 7 Li dyz + 53 0.787109 4 H s 28 0.775306 1 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.164155D+00 + MO Center= 1.9D-01, -5.2D-01, 2.1D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.591402 6 Li s 33 -1.685557 2 H s + 53 -1.681117 4 H s 102 -1.674266 6 Li s + 98 1.364838 6 Li s 115 -1.118441 6 Li dyy + 10 1.041475 1 Li s 131 0.911084 7 Li s + 73 0.894315 5 Li s 32 -0.734070 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.174170D+00 + MO Center= 4.3D-01, -5.9D-01, -1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.482172 5 Li s 123 -1.624304 7 Li s + 32 1.449663 2 H s 52 -1.385149 4 H s + 131 1.360430 7 Li s 53 -1.283109 4 H s + 73 -1.184132 5 Li s 81 0.974488 5 Li dyz + 33 0.921694 2 H s 69 0.867486 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174626D+00 + MO Center= -1.9D-01, -8.6D-01, 4.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.886442 6 Li s 123 2.293077 7 Li s + 98 1.579669 6 Li s 10 -1.255189 1 Li s + 65 1.246306 5 Li s 117 -1.103881 6 Li dzz + 115 -1.036871 6 Li dyy 33 -0.947168 2 H s + 14 -0.894485 1 Li s 141 -0.816480 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.182136D+00 + MO Center= 1.0D-01, -4.0D-01, 5.7D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.854744 6 Li dxy 110 -0.854057 6 Li dyz + 127 -0.829153 7 Li s 69 0.795181 5 Li s + 131 0.779252 7 Li s 73 -0.764729 5 Li s + 113 -0.754901 6 Li dxy 116 0.757063 6 Li dyz + 82 -0.677366 5 Li dzz 135 0.664217 7 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.186326D+00 + MO Center= 2.3D-01, -8.6D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.247680 6 Li s 6 -1.142021 1 Li s + 102 -1.117857 6 Li s 114 1.111355 6 Li dxz + 108 -0.955830 6 Li dxz 115 -0.927764 6 Li dyy + 14 0.860123 1 Li s 98 0.832864 6 Li s + 110 0.769069 6 Li dyz 107 0.745047 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.193405D+00 + MO Center= -6.1D-01, -7.8D-01, -6.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.527759 6 Li s 98 -1.496193 6 Li s + 112 -1.290708 6 Li dxx 117 -1.286801 6 Li dzz + 33 1.138277 2 H s 53 1.112158 4 H s + 115 -1.093576 6 Li dyy 14 0.865709 1 Li s + 65 -0.807694 5 Li s 102 0.802586 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.205304D+00 + MO Center= 2.9D-01, -9.7D-01, 2.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.790869 5 Li s 123 -1.784151 7 Li s + 110 0.966727 6 Li dyz 107 -0.955240 6 Li dxy + 86 -0.827924 5 Li dyy 144 0.817968 7 Li dyy + 83 -0.760068 5 Li dxx 146 0.757176 7 Li dzz + 33 -0.753041 2 H s 53 0.753358 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.214660D+00 + MO Center= -4.5D-01, -8.6D-01, -4.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.709100 6 Li s 123 -2.408316 7 Li s + 65 -2.387639 5 Li s 6 -2.112470 1 Li s + 98 1.957919 6 Li s 102 -1.484298 6 Li s + 26 -1.237887 1 Li dxz 69 -1.140450 5 Li s + 127 -1.134965 7 Li s 115 -1.093038 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.242916D+00 + MO Center= -8.1D-01, -1.2D+00, -7.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.864679 7 Li s 65 1.825412 5 Li s + 33 1.291404 2 H s 53 -1.232466 4 H s + 73 -1.104092 5 Li s 131 1.102218 7 Li s + 32 -1.059630 2 H s 52 0.985332 4 H s + 19 0.918174 1 Li dxy 25 -0.908337 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.248957D+00 + MO Center= -7.0D-01, -1.1D+00, -7.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.662894 1 Li s 22 -1.030896 1 Li dyz + 19 -0.992878 1 Li dxy 52 0.896174 4 H s + 53 -0.850390 4 H s 32 0.817171 2 H s + 33 -0.759179 2 H s 6 -0.623148 1 Li s + 28 0.626010 1 Li dyz 95 0.607583 6 Li px + + Vector 128 Occ=0.000000D+00 E= 1.283347D+00 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.675096 6 Li s 10 -2.062505 1 Li s + 6 -1.625993 1 Li s 20 1.574912 1 Li dxz + 112 -1.349485 6 Li dxx 117 -1.345601 6 Li dzz + 115 -1.325720 6 Li dyy 26 -1.162629 1 Li dxz + 69 1.153773 5 Li s 127 1.159378 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.328050D+00 + MO Center= 2.3D-01, 2.5D+00, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.262028 3 H s 148 -6.277285 8 H s + 47 2.763843 3 H px 49 2.753181 3 H pz + 154 2.745185 8 H px 156 2.734950 8 H pz + 14 1.639574 1 Li s 102 -1.527296 6 Li s + 6 -1.248908 1 Li s 42 1.162188 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.333957D+00 + MO Center= -9.0D-01, -1.2D+00, -8.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.373484 1 Li dyz 123 1.375747 7 Li s + 25 1.353084 1 Li dxy 65 -1.320803 5 Li s + 9 -1.204315 1 Li pz 7 1.170429 1 Li px + 22 1.116238 1 Li dyz 19 -1.098904 1 Li dxy + 29 -0.760853 1 Li dzz 24 0.728978 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.374107D+00 + MO Center= 1.4D-01, -5.3D-01, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.724847 5 Li s 123 1.699438 7 Li s + 148 -1.540528 8 H s 14 1.503483 1 Li s + 41 1.427973 3 H s 102 -1.302240 6 Li s + 81 0.915146 5 Li dyz 98 -0.909984 6 Li s + 136 0.902600 7 Li dxy 83 -0.861822 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.425196D+00 + MO Center= 2.9D-01, -9.7D-01, 3.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.036115 5 Li s 123 -3.008239 7 Li s + 83 -1.233022 5 Li dxx 146 1.231454 7 Li dzz + 86 -1.094406 5 Li dyy 144 1.086624 7 Li dyy + 88 -1.053749 5 Li dzz 141 1.046599 7 Li dxx + 80 -0.797311 5 Li dyy 138 0.792386 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.482366D+00 + MO Center= -3.9D-01, -4.3D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.545158 5 Li s 123 12.563304 7 Li s + 6 10.721687 1 Li s 94 8.537733 6 Li s + 88 -4.232611 5 Li dzz 141 -4.237302 7 Li dxx + 144 -4.190349 7 Li dyy 83 -4.164138 5 Li dxx + 86 -4.184498 5 Li dyy 146 -4.177863 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.507641D+00 + MO Center= -4.8D-01, 2.3D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.750394 5 Li s 123 -15.701386 7 Li s + 86 -5.181582 5 Li dyy 88 -5.197545 5 Li dzz + 141 5.179550 7 Li dxx 144 5.162274 7 Li dyy + 83 -5.133169 5 Li dxx 146 5.120104 7 Li dzz + 61 -2.714408 5 Li s 77 -2.700586 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542451D+00 + MO Center= 6.3D-01, -1.1D+00, 6.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.002114 6 Li s 65 -8.080739 5 Li s + 123 -8.103588 7 Li s 112 -7.137709 6 Li dxx + 117 -7.125178 6 Li dzz 115 -6.604844 6 Li dyy + 109 -3.605006 6 Li dyy 90 -3.518321 6 Li s + 106 -3.251694 6 Li dxx 111 -3.257998 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.597590D+00 + MO Center= -7.5D-01, -1.2D+00, -7.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.675081 1 Li s 24 -7.436358 1 Li dxx + 29 -7.434189 1 Li dzz 27 -6.980994 1 Li dyy + 123 -6.370031 7 Li s 65 -6.319943 5 Li s + 94 -6.225906 6 Li s 2 -3.635804 1 Li s + 21 -3.600386 1 Li dyy 18 -3.437510 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.244019D+00 + MO Center= 3.8D-01, 2.9D+00, 3.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.723713 1 Li s 148 1.979807 8 H s + 131 -1.863835 7 Li s 73 -1.853039 5 Li s + 149 -1.271146 8 H s 147 -1.245194 8 H s + 42 -1.058163 3 H s 41 0.996988 3 H s + 40 -0.988108 3 H s 43 0.679195 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.341029D+00 + MO Center= 2.5D-01, 2.8D+00, 2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.273319 6 Li s 41 3.815287 3 H s + 148 -3.451373 8 H s 14 -3.312528 1 Li s + 42 -2.306797 3 H s 149 1.990898 8 H s + 43 1.835611 3 H s 150 -1.617572 8 H s + 40 -1.216170 3 H s 147 0.962043 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.365512D+00 + MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.839571 4 H s 32 2.813170 2 H s + 33 -2.004973 2 H s 53 -2.013485 4 H s + 51 -1.982633 4 H s 31 -1.966813 2 H s + 98 1.488299 6 Li s 50 1.164963 4 H s + 30 1.155779 2 H s 69 0.928300 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.387508D+00 + MO Center= 1.7D-01, -1.3D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.996688 2 H s 52 -2.976275 4 H s + 31 -1.996989 2 H s 51 1.980985 4 H s + 33 -1.529771 2 H s 53 1.509805 4 H s + 30 1.171120 2 H s 50 -1.161651 4 H s + 97 -0.571741 6 Li pz 95 0.564802 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.216794D+00 + MO Center= 3.1D-01, 2.9D+00, 3.2D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.640521 1 Li s 148 0.623427 8 H s + 41 0.596408 3 H s 44 0.525401 3 H px + 46 0.523239 3 H pz 151 -0.517506 8 H px + 153 -0.516105 8 H pz 42 -0.451113 3 H s + 47 -0.416968 3 H px 49 -0.415279 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.522398D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.621702 8 H px 153 -0.624264 8 H pz + 65 -0.590322 5 Li s 123 0.581417 7 Li s + 44 0.563551 3 H px 46 -0.566105 3 H pz + 131 0.408283 7 Li s 73 -0.402378 5 Li s + 69 0.386486 5 Li s 127 -0.387452 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.546950D+00 + MO Center= 3.5D-01, 2.8D+00, 3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.008793 7 Li s 65 0.989871 5 Li s + 152 0.891402 8 H py 45 0.780890 3 H py + 6 -0.549141 1 Li s 102 0.549705 6 Li s + 155 -0.461740 8 H py 27 0.414959 1 Li dyy + 48 -0.411480 3 H py 141 -0.406857 7 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.742297D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.092375 2 H s 52 -1.096579 4 H s + 35 -0.776640 2 H py 55 0.778972 4 H py + 38 0.534311 2 H py 58 -0.535956 4 H py + 56 0.413855 4 H pz 34 -0.404004 2 H px + 97 -0.351683 6 Li pz 65 0.340922 5 Li s + + Vector 145 Occ=0.000000D+00 E= 3.759477D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.883203 6 Li s 32 0.858930 2 H s + 52 0.858169 4 H s 35 -0.757623 2 H py + 55 -0.749563 4 H py 14 -0.541181 1 Li s + 10 -0.532793 1 Li s 38 0.526684 2 H py + 58 0.521126 4 H py 95 0.477239 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.815041D+00 + MO Center= -3.4D-01, -3.8D-01, 6.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.997533 2 H pz 32 0.833247 2 H s + 39 -0.747129 2 H pz 9 -0.740236 1 Li pz + 65 -0.501401 5 Li s 6 -0.490108 1 Li s + 54 -0.469347 4 H px 7 0.391731 1 Li px + 14 0.378495 1 Li s 57 0.350619 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.815934D+00 + MO Center= 5.9D-01, -1.1D+00, -3.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.464208 1 Li s 14 -1.137013 1 Li s + 54 -1.009640 4 H px 52 -0.904865 4 H s + 102 0.787347 6 Li s 123 0.782590 7 Li s + 57 0.757905 4 H px 7 0.680323 1 Li px + 32 -0.578162 2 H s 65 0.577968 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.819652D+00 + MO Center= 3.1D-01, 1.8D+00, 2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.640251 4 H s 44 0.573592 3 H px + 46 -0.575689 3 H pz 32 -0.562689 2 H s + 151 -0.533233 8 H px 153 0.535457 8 H pz + 54 0.501241 4 H px 7 -0.424536 1 Li px + 47 -0.419914 3 H px 49 0.421779 3 H pz + + Vector 149 Occ=0.000000D+00 E= 3.833840D+00 + MO Center= 2.8D-01, 2.8D+00, 2.9D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.956170 3 H py 152 -0.856244 8 H py + 48 -0.715121 3 H py 65 0.651526 5 Li s + 155 0.651151 8 H py 123 0.637594 7 Li s + 98 0.554394 6 Li s 10 -0.434615 1 Li s + 94 -0.435401 6 Li s 102 -0.419477 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.951287D+00 + MO Center= 2.5D-01, -1.3D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.594999 6 Li s 56 0.812181 4 H pz + 34 0.773958 2 H px 59 -0.708641 4 H pz + 37 -0.674649 2 H px 14 0.588400 1 Li s + 65 -0.581125 5 Li s 123 -0.542892 7 Li s + 98 -0.505298 6 Li s 102 -0.416056 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.963145D+00 + MO Center= 9.8D-02, -1.2D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.870665 7 Li s 34 0.837272 2 H px + 65 0.840419 5 Li s 56 -0.798455 4 H pz + 37 -0.751172 2 H px 59 0.716460 4 H pz + 35 -0.444488 2 H py 55 0.432768 4 H py + 38 0.396058 2 H py 58 -0.385815 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.305619D+00 + MO Center= -1.5D-01, -5.0D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.670237 5 Li s 123 2.643696 7 Li s + 94 2.460811 6 Li s 6 -1.977475 1 Li s + 60 -0.885283 5 Li s 118 -0.876862 7 Li s + 89 -0.827759 6 Li s 88 -0.688650 5 Li dzz + 61 0.680485 5 Li s 141 -0.681901 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.332228D+00 + MO Center= -4.7D-01, 1.6D-01, -4.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.426252 5 Li s 123 -3.429108 7 Li s + 60 -1.140648 5 Li s 118 1.140688 7 Li s + 73 0.942624 5 Li s 131 -0.943757 7 Li s + 88 -0.914571 5 Li dzz 141 0.915457 7 Li dxx + 86 -0.907504 5 Li dyy 144 0.908082 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368859D+00 + MO Center= -3.8D-01, -8.2D-01, -3.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.824313 1 Li s 123 1.881239 7 Li s + 65 1.849692 5 Li s 94 -1.760900 6 Li s + 14 1.143329 1 Li s 1 -1.015194 1 Li s + 2 0.819862 1 Li s 102 -0.768205 6 Li s + 89 0.742168 6 Li s 118 -0.724624 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.399585D+00 + MO Center= 7.6D-02, -1.4D+00, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.282010 1 Li s 94 3.108175 6 Li s + 89 -1.156487 6 Li s 1 -1.078696 1 Li s + 90 0.935706 6 Li s 24 -0.838273 1 Li dxx + 2 0.833946 1 Li s 27 -0.833451 1 Li dyy + 29 -0.837112 1 Li dzz 112 -0.834111 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.922186D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.671418 8 H s 41 1.651223 3 H s + 102 -1.345510 6 Li s 14 1.236802 1 Li s + 47 0.966689 3 H px 49 0.962901 3 H pz + 154 0.962409 8 H px 156 0.958965 8 H pz + 44 -0.833163 3 H px 46 -0.829940 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783614D+00 - MO Center= 1.5D+00, 2.1D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782615D+00 + MO Center= 1.5D+00, 2.0D-01, -2.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586845 5 Li s 61 0.437226 5 Li s + 60 0.586869 5 Li s 61 0.437309 5 Li s + 65 0.078507 5 Li s 131 0.038406 7 Li s + 83 -0.033550 5 Li dxx 86 -0.032961 5 Li dyy + 88 -0.033009 5 Li dzz - Vector 2 Occ=1.000000D+00 E=-1.783504D+00 - MO Center= -2.4D+00, 1.9D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.782466D+00 + MO Center= -2.4D+00, 1.8D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586841 7 Li s 119 0.437243 7 Li s + 118 0.586867 7 Li s 119 0.437315 7 Li s + 123 0.078485 7 Li s 73 0.039002 5 Li s + 146 -0.033598 7 Li dzz 141 -0.032967 7 Li dxx + 144 -0.032931 7 Li dyy 131 -0.025762 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764537D+00 + Vector 3 Occ=1.000000D+00 E=-1.767388D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587079 6 Li s 90 0.435048 6 Li s + 89 0.587199 6 Li s 90 0.435175 6 Li s + 94 0.088447 6 Li s 112 -0.040354 6 Li dxx + 117 -0.040272 6 Li dzz 115 -0.036376 6 Li dyy + 98 0.029167 6 Li s 14 -0.025325 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760184D+00 + Vector 4 Occ=1.000000D+00 E=-1.759184D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587142 1 Li s 2 0.433414 1 Li s + 1 0.587249 1 Li s 2 0.433505 1 Li s + 6 0.097862 1 Li s 10 0.046716 1 Li s + 24 -0.046295 1 Li dxx 29 -0.046325 1 Li dzz + 27 -0.043247 1 Li dyy 14 -0.031109 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.756643D-01 - MO Center= 3.0D-01, 2.9D+00, 3.1D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.755679D-01 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247636 3 H s 148 0.243318 8 H s - 42 0.195497 3 H s 149 0.193890 8 H s - 40 0.181892 3 H s 147 0.181311 8 H s + 41 0.247674 3 H s 148 0.243417 8 H s + 42 0.195055 3 H s 149 0.193239 8 H s + 40 0.182124 3 H s 147 0.181582 8 H s + 14 -0.129104 1 Li s 73 0.080958 5 Li s + 131 0.081330 7 Li s 10 -0.050172 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.856776D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.856715D-01 + MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.272382 2 H s 52 0.272388 4 H s - 94 0.205700 6 Li s 6 0.188607 1 Li s - 31 0.167362 2 H s 51 0.167202 4 H s + 52 0.276230 4 H s 32 0.274474 2 H s + 94 0.205775 6 Li s 6 0.189712 1 Li s + 51 0.167699 4 H s 31 0.166819 2 H s + 65 0.129691 5 Li s 123 0.128949 7 Li s + 33 -0.125028 2 H s 53 -0.125247 4 H s - Vector 7 Occ=1.000000D+00 E=-2.593691D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.591365D-01 + MO Center= 1.4D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298020 2 H s 52 -0.298413 4 H s - 31 0.189044 2 H s 51 -0.189126 4 H s - 65 -0.156036 5 Li s 123 0.155906 7 Li s + 32 0.301737 2 H s 52 -0.300594 4 H s + 31 0.189507 2 H s 51 -0.188719 4 H s + 65 -0.155763 5 Li s 123 0.155965 7 Li s + 30 0.125503 2 H s 50 -0.124952 4 H s + 61 0.058315 5 Li s 119 -0.058411 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.590856D-01 - MO Center= -7.2D-01, 7.5D-01, -7.9D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.586153D-01 + MO Center= -6.5D-01, 7.4D-01, -9.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.415269 5 Li s 123 0.407942 7 Li s - 69 0.393960 5 Li s 127 0.387116 7 Li s - 14 0.265824 1 Li s 102 -0.234311 6 Li s - 98 -0.189775 6 Li s 68 -0.164252 5 Li pz - 124 -0.160968 7 Li px + 65 0.424757 5 Li s 69 0.402312 5 Li s + 123 0.402380 7 Li s 127 0.378131 7 Li s + 14 0.270883 1 Li s 102 -0.238030 6 Li s + 98 -0.192920 6 Li s 68 -0.168790 5 Li pz + 124 -0.159244 7 Li px 10 0.145692 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.562890D-01 - MO Center= -6.3D-01, 9.0D-01, -5.4D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.557526D-01 + MO Center= -7.4D-01, 8.9D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.450815 7 Li s 69 0.443162 5 Li s - 123 -0.408740 7 Li s 65 0.402315 5 Li s - 73 0.342491 5 Li s 131 -0.343299 7 Li s - 124 0.173517 7 Li px 68 -0.171189 5 Li pz - 33 0.151381 2 H s 53 -0.150317 4 H s + 127 -0.459126 7 Li s 69 0.437912 5 Li s + 123 -0.417839 7 Li s 65 0.396252 5 Li s + 73 0.342727 5 Li s 131 -0.344023 7 Li s + 124 0.177738 7 Li px 68 -0.169264 5 Li pz + 33 0.162051 2 H s 53 -0.156669 4 H s - Vector 10 Occ=0.000000D+00 E=-1.420467D-01 - MO Center= 1.2D+00, -1.1D+00, 1.2D+00, r^2= 1.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.428307D-01 + MO Center= 1.5D+00, -1.2D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.650875 6 Li s 102 0.483606 6 Li s - 6 -0.279883 1 Li s 94 0.245070 6 Li s - 14 -0.231737 1 Li s 43 -0.175306 3 H s - 33 -0.166045 2 H s 53 -0.166206 4 H s - 150 0.152268 8 H s + 98 0.685442 6 Li s 102 0.445433 6 Li s + 94 0.264966 6 Li s 6 -0.252314 1 Li s + 53 -0.191428 4 H s 33 -0.190295 2 H s + 43 -0.164469 3 H s 14 -0.158909 1 Li s + 150 0.141065 8 H s 99 0.134469 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.308771D-01 - MO Center= -4.0D-01, -2.4D+00, -4.1D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.311786D-01 + MO Center= -6.0D-01, -2.4D+00, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.739518 1 Li s 98 0.519161 6 Li s - 10 0.399621 1 Li s 33 -0.379286 2 H s - 53 -0.379224 4 H s 73 -0.282404 5 Li s - 131 -0.282188 7 Li s 6 0.237356 1 Li s - 12 -0.208300 1 Li py + 14 0.798020 1 Li s 98 0.444850 6 Li s + 10 0.418743 1 Li s 33 -0.358136 2 H s + 53 -0.359645 4 H s 131 -0.274100 7 Li s + 73 -0.272450 5 Li s 6 0.255198 1 Li s + 12 -0.211401 1 Li py 102 -0.145273 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.108356D-01 - MO Center= -1.9D-01, -7.1D-01, -2.0D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.106299D-01 + MO Center= -2.0D-01, -7.1D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.082647 1 Li s 102 -0.628347 6 Li s - 100 -0.331325 6 Li py 98 -0.290554 6 Li s - 70 0.246326 5 Li px 130 0.246912 7 Li pz - 71 -0.193458 5 Li py 129 -0.193133 7 Li py - 73 -0.181950 5 Li s 131 -0.174861 7 Li s + 14 1.078977 1 Li s 102 -0.566786 6 Li s + 100 -0.328885 6 Li py 98 -0.279961 6 Li s + 70 0.253236 5 Li px 130 0.251421 7 Li pz + 73 -0.207096 5 Li s 131 -0.200129 7 Li s + 71 -0.191521 5 Li py 129 -0.189161 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.077144D-01 - MO Center= -1.3D-01, -8.1D-02, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.073940D-01 + MO Center= -9.8D-02, -9.2D-02, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.014273 5 Li s 131 -1.014418 7 Li s - 33 0.474840 2 H s 53 -0.474057 4 H s - 128 -0.393883 7 Li px 72 0.390596 5 Li pz - 69 0.330505 5 Li s 127 -0.331439 7 Li s - 17 0.297230 1 Li pz 15 -0.291754 1 Li px + 73 1.040131 5 Li s 131 -1.044361 7 Li s + 33 0.498938 2 H s 53 -0.500089 4 H s + 72 0.391678 5 Li pz 128 -0.391673 7 Li px + 69 0.338175 5 Li s 127 -0.338077 7 Li s + 17 0.308282 1 Li pz 15 -0.301922 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.017829D-01 - MO Center= 5.7D-01, -3.9D-02, 5.4D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.017929D-01 + MO Center= 5.8D-01, -6.4D-02, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.972903 6 Li s 14 -1.371450 1 Li s - 43 -1.074701 3 H s 150 1.004833 8 H s - 100 0.594802 6 Li py 10 0.448362 1 Li s - 53 -0.359639 4 H s 33 -0.352200 2 H s - 104 0.348011 6 Li py 103 -0.317039 6 Li px + 102 1.946220 6 Li s 14 -1.296349 1 Li s + 43 -1.060614 3 H s 150 0.988416 8 H s + 100 0.613704 6 Li py 10 0.453988 1 Li s + 53 -0.356669 4 H s 33 -0.348640 2 H s + 104 0.336400 6 Li py 103 -0.313205 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.690618D-02 - MO Center= 4.9D-02, -9.8D-01, 5.7D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.694381D-02 + MO Center= 3.8D-02, -1.0D+00, 5.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.550410 2 H s 53 -0.544875 4 H s - 73 0.509477 5 Li s 131 -0.511073 7 Li s - 129 0.470953 7 Li py 71 -0.467924 5 Li py - 101 -0.383008 6 Li pz 99 0.379897 6 Li px - 130 -0.294702 7 Li pz 70 0.291217 5 Li px + 33 0.544581 2 H s 53 -0.536904 4 H s + 73 0.518996 5 Li s 131 -0.513284 7 Li s + 71 -0.465509 5 Li py 129 0.466653 7 Li py + 99 0.385254 6 Li px 101 -0.387147 6 Li pz + 130 -0.286200 7 Li pz 70 0.280935 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.999588D-02 - MO Center= -1.7D-01, 2.3D-01, -1.5D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.994290D-02 + MO Center= -1.8D-01, 2.4D-01, -1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.460952 1 Li s 102 -1.197853 6 Li s - 129 -0.472777 7 Li py 71 -0.468834 5 Li py - 150 -0.450845 8 H s 10 -0.422628 1 Li s - 12 0.361034 1 Li py 98 0.349656 6 Li s - 100 0.324398 6 Li py 73 -0.298373 5 Li s + 14 1.416945 1 Li s 102 -1.324189 6 Li s + 129 -0.466943 7 Li py 71 -0.461816 5 Li py + 150 -0.452327 8 H s 10 -0.423902 1 Li s + 12 0.364913 1 Li py 98 0.326632 6 Li s + 103 0.310999 6 Li px 105 0.306768 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.432164D-02 - MO Center= 2.2D-01, 2.4D+00, 2.3D-01, r^2= 2.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.378440D-02 + MO Center= 2.6D-01, 2.3D+00, 2.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.644465 1 Li s 73 -4.147894 5 Li s - 131 -4.152558 7 Li s 102 -2.218717 6 Li s - 16 1.038377 1 Li py 10 0.864880 1 Li s - 134 0.842182 7 Li pz 74 0.830734 5 Li px - 150 -0.777850 8 H s 15 0.721930 1 Li px + 14 9.495240 1 Li s 73 -3.983431 5 Li s + 131 -3.949614 7 Li s 102 -2.476860 6 Li s + 16 1.001144 1 Li py 10 0.890874 1 Li s + 74 0.799201 5 Li px 134 0.801706 7 Li pz + 150 -0.752694 8 H s 15 0.700768 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.299006D-02 - MO Center= 4.5D-01, -9.8D-01, 3.8D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.303689D-02 + MO Center= 4.4D-01, -9.8D-01, 4.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.135779 5 Li s 131 -1.038262 7 Li s - 33 0.977889 2 H s 53 -0.979055 4 H s - 99 0.804365 6 Li px 101 -0.805187 6 Li pz - 130 0.478828 7 Li pz 70 -0.463334 5 Li px - 76 0.419264 5 Li pz 134 0.414672 7 Li pz + 73 0.997053 5 Li s 53 -0.981564 4 H s + 131 -0.985787 7 Li s 33 0.969491 2 H s + 101 -0.830788 6 Li pz 99 0.822938 6 Li px + 130 0.485150 7 Li pz 70 -0.472985 5 Li px + 134 0.408459 7 Li pz 74 -0.387922 5 Li px - Vector 19 Occ=0.000000D+00 E=-7.208112D-02 - MO Center= 3.6D-01, -1.9D-01, 4.1D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.206216D-02 + MO Center= 4.0D-01, -2.8D-01, 4.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.310595 6 Li s 131 -1.968209 7 Li s - 73 -1.907158 5 Li s 150 1.738453 8 H s - 43 -1.545397 3 H s 98 1.310991 6 Li s - 10 0.877129 1 Li s 69 -0.846973 5 Li s - 127 -0.845021 7 Li s 104 0.805902 6 Li py + 102 2.904798 6 Li s 150 1.732452 8 H s + 131 -1.700601 7 Li s 73 -1.667503 5 Li s + 43 -1.491115 3 H s 98 1.180171 6 Li s + 10 0.999667 1 Li s 69 -0.902067 5 Li s + 127 -0.895748 7 Li s 128 -0.760366 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.526407D-02 - MO Center= 5.0D-01, -1.1D+00, 4.7D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.499669D-02 + MO Center= 4.9D-01, -9.6D-01, 4.6D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.741305 6 Li s 73 -3.046585 5 Li s - 131 -3.048046 7 Li s 14 -3.024708 1 Li s - 43 -1.705595 3 H s 103 -1.364104 6 Li px - 105 -1.350288 6 Li pz 150 1.320195 8 H s - 10 -1.060732 1 Li s 98 1.054632 6 Li s + 102 9.960086 6 Li s 73 -3.456831 5 Li s + 131 -3.454706 7 Li s 14 -2.476444 1 Li s + 43 -1.774295 3 H s 103 -1.397746 6 Li px + 105 -1.386995 6 Li pz 150 1.359728 8 H s + 98 1.105085 6 Li s 33 -1.036228 2 H s - Vector 21 Occ=0.000000D+00 E=-6.259049D-02 - MO Center= -9.3D-01, -2.6D+00, -9.3D-01, r^2= 3.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.219861D-02 + MO Center= -8.9D-01, -2.6D+00, -9.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.877056 6 Li s 10 1.736772 1 Li s - 14 -1.634833 1 Li s 73 -1.092724 5 Li s - 98 -1.048995 6 Li s 131 -1.045004 7 Li s - 15 -0.791740 1 Li px 17 -0.756225 1 Li pz - 33 0.750603 2 H s 53 0.750304 4 H s + 102 3.114880 6 Li s 14 -2.405498 1 Li s + 10 1.710153 1 Li s 98 -1.024417 6 Li s + 15 -0.905968 1 Li px 17 -0.861362 1 Li pz + 73 -0.852236 5 Li s 33 0.788895 2 H s + 53 0.791293 4 H s 131 -0.765716 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.140859D-02 - MO Center= 5.5D-01, 8.5D-02, 5.7D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.135746D-02 + MO Center= 4.8D-01, 8.9D-02, 5.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.674471 7 Li s 73 2.588049 5 Li s - 103 -1.362580 6 Li px 105 1.361681 6 Li pz - 132 -1.116819 7 Li px 76 1.097628 5 Li pz - 101 1.047948 6 Li pz 99 -1.031046 6 Li px - 17 -0.944285 1 Li pz 15 0.910375 1 Li px + 131 -2.900862 7 Li s 73 2.771973 5 Li s + 103 -1.303367 6 Li px 105 1.300987 6 Li pz + 132 -1.144801 7 Li px 76 1.119499 5 Li pz + 101 1.028688 6 Li pz 99 -1.004463 6 Li px + 13 -0.850482 1 Li pz 17 -0.851723 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.490225D-02 - MO Center= 2.0D+00, -3.1D-01, 2.0D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.443044D-02 + MO Center= 2.1D+00, -3.6D-01, 2.0D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.492245 1 Li s 102 -8.104474 6 Li s - 73 -3.856431 5 Li s 131 -3.826359 7 Li s - 10 3.461544 1 Li s 15 1.996588 1 Li px - 103 2.002687 6 Li px 17 1.969002 1 Li pz - 105 1.966979 6 Li pz 150 -1.826129 8 H s + 14 15.791853 1 Li s 102 -8.252054 6 Li s + 10 3.543770 1 Li s 73 -3.461543 5 Li s + 131 -3.432989 7 Li s 103 2.019039 6 Li px + 98 -1.966832 6 Li s 105 1.973310 6 Li pz + 15 1.943303 1 Li px 17 1.928666 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.282716D-02 - MO Center= -4.8D-01, 1.6D+00, -1.9D+00, r^2= 5.2D+01 + Vector 24 Occ=0.000000D+00 E=-5.221706D-02 + MO Center= 2.7D-01, 6.5D-01, -2.1D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.894681 5 Li pz 15 0.847233 1 Li px - 102 -0.752843 6 Li s 72 0.738497 5 Li pz - 105 0.692141 6 Li pz 132 -0.694002 7 Li px - 128 -0.677171 7 Li px 33 0.643158 2 H s - 69 0.634693 5 Li s 17 -0.618162 1 Li pz + 102 4.981003 6 Li s 131 -2.953596 7 Li s + 73 -2.759638 5 Li s 98 2.067733 6 Li s + 14 1.303716 1 Li s 43 -1.081549 3 H s + 16 1.012386 1 Li py 74 0.989050 5 Li px + 134 0.990903 7 Li pz 76 -0.965110 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.266593D-02 - MO Center= -1.6D+00, 6.5D-01, -1.4D-01, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.203220D-02 + MO Center= -2.4D+00, 1.5D+00, 2.2D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.153363 6 Li s 131 -3.032651 7 Li s - 73 -2.993928 5 Li s 98 2.182170 6 Li s - 43 -1.214300 3 H s 103 -1.070654 6 Li px - 134 1.043581 7 Li pz 16 1.018894 1 Li py - 17 -1.012565 1 Li pz 74 1.009270 5 Li px + 73 1.061794 5 Li s 102 -1.026908 6 Li s + 17 0.963098 1 Li pz 132 0.855105 7 Li px + 128 0.757130 7 Li px 53 0.698489 4 H s + 127 0.680171 7 Li s 15 -0.650807 1 Li px + 72 -0.625946 5 Li pz 103 0.627108 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.785992D-02 - MO Center= -5.5D-01, -2.3D+00, -5.2D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.713946D-02 + MO Center= -6.5D-01, -2.1D+00, -6.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.424064 1 Li s 102 -3.580803 6 Li s - 15 1.462011 1 Li px 17 1.396540 1 Li pz - 10 1.146768 1 Li s 33 -0.961349 2 H s - 53 -0.951747 4 H s 73 -0.951611 5 Li s - 150 -0.900644 8 H s 16 0.872641 1 Li py + 14 4.865162 1 Li s 102 -3.965552 6 Li s + 15 1.370611 1 Li px 17 1.289064 1 Li pz + 10 1.280859 1 Li s 33 -1.021022 2 H s + 53 -1.011338 4 H s 150 -0.922081 8 H s + 16 0.787862 1 Li py 11 0.760321 1 Li px - Vector 27 Occ=0.000000D+00 E=-4.707664D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.650513D-02 + MO Center= -1.2D+00, -1.7D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.703785 7 Li s 73 4.665526 5 Li s - 17 2.371372 1 Li pz 15 -2.287109 1 Li px - 76 0.758777 5 Li pz 132 -0.758510 7 Li px - 127 -0.657856 7 Li s 69 0.637682 5 Li s - 53 -0.440826 4 H s 33 0.421484 2 H s + 131 -4.727877 7 Li s 73 4.680705 5 Li s + 17 2.390687 1 Li pz 15 -2.301718 1 Li px + 76 0.774742 5 Li pz 132 -0.770885 7 Li px + 127 -0.725095 7 Li s 69 0.700253 5 Li s + 53 -0.459676 4 H s 13 0.438856 1 Li pz - Vector 28 Occ=0.000000D+00 E=-4.286462D-02 - MO Center= -3.1D-01, -8.5D-01, -3.1D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.192887D-02 + MO Center= -2.6D-01, -8.7D-01, -2.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.347333 6 Li s 131 -7.500250 7 Li s - 73 -7.431486 5 Li s 14 3.196325 1 Li s - 16 2.714874 1 Li py 104 2.329592 6 Li py - 10 -2.275569 1 Li s 103 -1.844196 6 Li px - 105 -1.798419 6 Li pz 76 -1.193596 5 Li pz + 102 11.115661 6 Li s 131 -6.926252 7 Li s + 73 -6.759270 5 Li s 14 3.154306 1 Li s + 16 2.582453 1 Li py 10 -2.336972 1 Li s + 104 2.176420 6 Li py 103 -1.653686 6 Li px + 105 -1.603501 6 Li pz 98 1.324263 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.037340D-02 - MO Center= 5.0D-01, -1.6D+00, 4.4D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-3.970128D-02 + MO Center= 5.0D-01, -1.5D+00, 4.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.278480 7 Li s 73 3.120324 5 Li s - 132 -1.256332 7 Li px 76 1.241479 5 Li pz - 134 1.094754 7 Li pz 74 -1.070321 5 Li px - 103 -0.924934 6 Li px 105 0.915380 6 Li pz - 75 0.819967 5 Li py 133 -0.809320 7 Li py + 131 1.977431 7 Li s 73 -1.770408 5 Li s + 132 1.110271 7 Li px 76 -1.080070 5 Li pz + 75 -1.024620 5 Li py 133 0.993525 7 Li py + 15 -0.858789 1 Li px 103 0.850931 6 Li px + 105 -0.850332 6 Li pz 134 -0.842096 7 Li pz - Vector 30 Occ=0.000000D+00 E=-3.975405D-02 - MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.882405D-02 + MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.825498 1 Li s 73 -8.705059 5 Li s - 131 -8.612838 7 Li s 102 7.912968 6 Li s - 16 3.105274 1 Li py 76 -2.042109 5 Li pz - 132 -2.012973 7 Li px 15 1.585183 1 Li px - 17 1.566897 1 Li pz 98 1.489586 6 Li s + 14 9.675382 1 Li s 73 -8.648117 5 Li s + 131 -8.662417 7 Li s 102 8.056363 6 Li s + 16 3.113786 1 Li py 76 -2.016361 5 Li pz + 132 -1.990724 7 Li px 98 1.516020 6 Li s + 17 1.487357 1 Li pz 15 1.456143 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.571807D-02 - MO Center= -2.0D-01, -1.5D+00, -1.5D-01, r^2= 5.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.520593D-02 + MO Center= -1.7D-01, -1.5D+00, -1.5D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.160534 7 Li s 73 23.641189 5 Li s - 17 7.234058 1 Li pz 15 -7.095077 1 Li px - 133 3.990514 7 Li py 75 -3.933818 5 Li py - 127 -3.767329 7 Li s 69 3.742403 5 Li s - 134 3.500831 7 Li pz 74 -3.372884 5 Li px + 131 -23.086177 7 Li s 73 22.961567 5 Li s + 17 6.898232 1 Li pz 15 -6.786941 1 Li px + 69 3.893786 5 Li s 127 -3.895726 7 Li s + 75 -3.748925 5 Li py 133 3.750245 7 Li py + 134 3.373637 7 Li pz 74 -3.300975 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.493816D-02 - MO Center= 5.1D-01, -6.4D-01, 4.5D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.375388D-02 + MO Center= 5.2D-01, -6.5D-01, 5.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.900977 1 Li s 73 -20.721788 5 Li s - 131 -20.146966 7 Li s 102 12.743147 6 Li s - 76 -3.402665 5 Li pz 75 3.291898 5 Li py - 132 -3.305556 7 Li px 133 3.163929 7 Li py - 74 3.128941 5 Li px 134 3.117694 7 Li pz + 14 30.178582 1 Li s 73 -20.258104 5 Li s + 131 -20.095866 7 Li s 102 10.962831 6 Li s + 76 -3.321931 5 Li pz 132 -3.261896 7 Li px + 75 3.191697 5 Li py 133 3.136612 7 Li py + 134 3.149881 7 Li pz 74 3.105878 5 Li px - Vector 33 Occ=0.000000D+00 E=-2.772213D-02 - MO Center= -6.8D-01, -7.9D-01, -7.0D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.708152D-02 + MO Center= -7.0D-01, -7.9D-01, -7.2D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.571065 1 Li s 102 -13.779153 6 Li s - 16 4.707223 1 Li py 131 -4.266298 7 Li s - 73 -4.105463 5 Li s 104 -3.651364 6 Li py - 74 2.952344 5 Li px 134 2.921936 7 Li pz - 76 1.939853 5 Li pz 132 1.942948 7 Li px + 14 21.908178 1 Li s 102 -14.043739 6 Li s + 16 4.529418 1 Li py 131 -3.759234 7 Li s + 73 -3.681823 5 Li s 104 -3.610958 6 Li py + 74 2.834608 5 Li px 134 2.778567 7 Li pz + 132 1.985821 7 Li px 76 1.971367 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.619488D-02 - MO Center= 6.1D-01, -7.4D-01, 6.0D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.551324D-02 + MO Center= 5.4D-01, -7.2D-01, 5.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.353140 6 Li pz 103 4.287493 6 Li px - 74 -3.235896 5 Li px 134 3.237355 7 Li pz - 17 2.647428 1 Li pz 15 -2.628525 1 Li px - 101 1.181985 6 Li pz 132 1.187216 7 Li px - 99 -1.170482 6 Li px 76 -1.100396 5 Li pz + 105 -4.307666 6 Li pz 103 4.222088 6 Li px + 134 3.044961 7 Li pz 74 -3.028689 5 Li px + 15 -2.188748 1 Li px 17 2.190815 1 Li pz + 132 1.235165 7 Li px 76 -1.153226 5 Li pz + 101 1.083878 6 Li pz 99 -1.071189 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.515173D-02 - MO Center= 1.2D+00, -1.7D+00, 1.2D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.402117D-02 + MO Center= 1.5D+00, -1.8D+00, 1.4D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 53.419769 1 Li s 102 -45.780642 6 Li s - 103 8.418842 6 Li px 105 8.255639 6 Li pz - 15 8.138071 1 Li px 17 8.037679 1 Li pz - 73 -3.834515 5 Li s 131 -3.711647 7 Li s - 10 -3.420670 1 Li s 16 1.721001 1 Li py + 14 51.857579 1 Li s 102 -46.109313 6 Li s + 103 8.558034 6 Li px 105 8.369956 6 Li pz + 15 8.040866 1 Li px 17 7.913551 1 Li pz + 10 -3.055025 1 Li s 73 -2.947220 5 Li s + 131 -2.721606 7 Li s 16 1.615398 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.312843D-02 - MO Center= -1.3D+00, 1.4D+00, -1.2D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.169124D-02 + MO Center= -1.3D+00, 9.5D-01, -1.3D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.843857 5 Li s 131 -18.758200 7 Li s - 76 5.208142 5 Li pz 132 -5.177837 7 Li px - 105 2.984978 6 Li pz 103 -2.829325 6 Li px - 75 -2.653693 5 Li py 133 2.614880 7 Li py - 134 2.625229 7 Li pz 74 -2.569042 5 Li px + 73 15.148736 5 Li s 131 -15.046763 7 Li s + 76 4.992897 5 Li pz 132 -4.954668 7 Li px + 105 2.874708 6 Li pz 103 -2.705683 6 Li px + 33 -2.274294 2 H s 53 2.213548 4 H s + 134 1.961748 7 Li pz 74 -1.904984 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.037848D-02 - MO Center= -3.0D-01, 6.3D-01, -3.1D-01, r^2= 7.2D+01 + Vector 37 Occ=0.000000D+00 E=-1.924403D-02 + MO Center= -1.7D-01, 1.2D+00, -4.2D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.374151 7 Li s 73 19.212040 5 Li s - 17 8.645080 1 Li pz 15 -8.484474 1 Li px - 75 -4.015285 5 Li py 133 4.001490 7 Li py - 69 -3.980235 5 Li s 127 3.969151 7 Li s - 134 3.779254 7 Li pz 74 -3.722031 5 Li px + 131 -22.689235 7 Li s 73 22.102682 5 Li s + 17 9.237327 1 Li pz 15 -8.705259 1 Li px + 75 -4.466863 5 Li py 133 4.456943 7 Li py + 134 4.242787 7 Li pz 74 -4.166352 5 Li px + 69 -3.946384 5 Li s 127 3.661320 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.008288D-02 - MO Center= -1.6D+00, 7.3D-02, -1.5D+00, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-1.894130D-02 + MO Center= -1.4D+00, -5.8D-02, -1.1D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.133481 1 Li s 102 -12.450276 6 Li s - 73 -8.231091 5 Li s 131 -8.157232 7 Li s - 15 5.000241 1 Li px 17 4.901845 1 Li pz - 10 4.502123 1 Li s 127 -4.246166 7 Li s - 69 -4.208898 5 Li s 12 2.398288 1 Li py + 14 26.829811 1 Li s 102 -15.489120 6 Li s + 73 -6.366899 5 Li s 10 5.457394 1 Li s + 15 5.212929 1 Li px 131 -4.760336 7 Li s + 17 4.507906 1 Li pz 127 -4.424184 7 Li s + 69 -4.143748 5 Li s 12 2.702714 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.925227D-02 - MO Center= 3.0D-01, 2.4D-01, 3.4D-01, r^2= 6.6D+01 + Vector 39 Occ=0.000000D+00 E=-1.808793D-02 + MO Center= -3.2D-02, 3.9D-01, 8.1D-04, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.881795 1 Li s 131 -14.423202 7 Li s - 73 -14.327096 5 Li s 102 10.051524 6 Li s - 98 -5.754867 6 Li s 16 4.605264 1 Li py - 53 3.667847 4 H s 33 3.643814 2 H s - 134 3.120007 7 Li pz 74 3.067283 5 Li px + 14 30.053624 1 Li s 73 -16.087076 5 Li s + 131 -16.161953 7 Li s 98 -5.841792 6 Li s + 16 5.327679 1 Li py 53 3.706012 4 H s + 33 3.687536 2 H s 134 3.337744 7 Li pz + 74 3.301737 5 Li px 15 2.623718 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.547187D-02 - MO Center= 2.7D-01, -1.3D+00, 2.6D-01, r^2= 4.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.458998D-02 + MO Center= 8.6D-02, -1.4D+00, 7.4D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.657437 1 Li s 102 -25.569707 6 Li s - 131 -8.895137 7 Li s 73 -8.848543 5 Li s - 10 8.171644 1 Li s 98 -6.453445 6 Li s - 16 4.520915 1 Li py 15 3.944029 1 Li px - 17 3.923415 1 Li pz 103 3.752560 6 Li px + 14 38.669595 1 Li s 102 -25.221606 6 Li s + 10 8.113456 1 Li s 73 -7.086765 5 Li s + 131 -7.020995 7 Li s 98 -6.033741 6 Li s + 16 4.226256 1 Li py 103 3.773328 6 Li px + 105 3.693549 6 Li pz 15 3.358329 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.033173D-03 - MO Center= -5.5D-01, -1.3D-01, -5.5D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-8.830893D-03 + MO Center= -5.8D-01, -1.8D-01, -5.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.669241 6 Li s 14 -24.931118 1 Li s - 98 6.242795 6 Li s 73 -5.830456 5 Li s - 131 -5.756220 7 Li s 103 -5.387178 6 Li px - 105 -5.302736 6 Li pz 15 -4.356284 1 Li px - 17 -4.307321 1 Li pz 10 -4.192425 1 Li s + 102 33.834546 6 Li s 14 -21.633398 1 Li s + 73 -6.551420 5 Li s 131 -6.494044 7 Li s + 98 5.944694 6 Li s 103 -5.130296 6 Li px + 105 -5.056831 6 Li pz 15 -4.041590 1 Li px + 17 -3.981549 1 Li pz 10 -3.823633 1 Li s - Vector 42 Occ=0.000000D+00 E=-9.936859D-04 - MO Center= -3.2D-01, 5.4D-01, -3.2D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-3.468082D-04 + MO Center= -3.1D-01, 4.6D-01, -3.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.000793 1 Li s 73 -11.130531 5 Li s - 131 -11.109260 7 Li s 10 6.089609 1 Li s - 69 -3.372645 5 Li s 127 -3.369200 7 Li s - 16 2.965627 1 Li py 134 2.114179 7 Li pz - 74 2.088017 5 Li px 11 1.929812 1 Li px + 14 20.186562 1 Li s 73 -10.882354 5 Li s + 131 -10.786256 7 Li s 10 6.149156 1 Li s + 69 -3.310240 5 Li s 127 -3.314420 7 Li s + 16 3.030706 1 Li py 134 2.048578 7 Li pz + 74 2.033231 5 Li px 102 2.041804 6 Li s - Vector 43 Occ=0.000000D+00 E= 2.534181D-03 - MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.159151D-03 + MO Center= -5.7D-01, -1.6D+00, -5.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.012384 7 Li s 73 10.899441 5 Li s - 17 4.577874 1 Li pz 15 -4.487605 1 Li px - 134 1.415173 7 Li pz 74 -1.375028 5 Li px - 75 -1.298196 5 Li py 133 1.301885 7 Li py - 33 -1.172965 2 H s 53 1.175404 4 H s + 131 -11.194099 7 Li s 73 10.859185 5 Li s + 17 4.706722 1 Li pz 15 -4.569670 1 Li px + 134 1.442631 7 Li pz 74 -1.358837 5 Li px + 133 1.353310 7 Li py 75 -1.322131 5 Li py + 53 1.242171 4 H s 33 -1.229779 2 H s - Vector 44 Occ=0.000000D+00 E= 6.766964D-03 - MO Center= -7.7D-01, 8.1D-01, -8.4D-01, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 7.412895D-03 + MO Center= -7.7D-01, 8.0D-01, -8.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.860691 1 Li s 131 -13.263341 7 Li s - 73 -12.590858 5 Li s 102 -8.600118 6 Li s - 17 4.277097 1 Li pz 15 4.159796 1 Li px - 127 -3.181369 7 Li s 69 -3.157966 5 Li s - 16 3.085822 1 Li py 10 2.941146 1 Li s + 14 37.224945 1 Li s 131 -14.028703 7 Li s + 73 -13.260709 5 Li s 102 -8.586359 6 Li s + 17 4.300125 1 Li pz 15 4.180412 1 Li px + 16 3.278749 1 Li py 69 -2.879223 5 Li s + 127 -2.884437 7 Li s 10 2.712861 1 Li s - Vector 45 Occ=0.000000D+00 E= 6.881276D-03 - MO Center= -4.9D-01, -1.2D+00, -4.1D-01, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 7.767353D-03 + MO Center= -5.1D-01, -1.2D+00, -4.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.874732 5 Li s 131 -13.146756 7 Li s - 33 -5.053308 2 H s 53 5.034661 4 H s - 15 -3.458717 1 Li px 17 3.278281 1 Li pz - 75 -2.284766 5 Li py 133 2.172296 7 Li py - 74 -1.676402 5 Li px 134 1.576549 7 Li pz + 73 13.815841 5 Li s 131 -13.036689 7 Li s + 33 -5.132073 2 H s 53 5.113730 4 H s + 15 -3.495421 1 Li px 17 3.327875 1 Li pz + 75 -2.315878 5 Li py 133 2.195321 7 Li py + 74 -1.659613 5 Li px 134 1.551860 7 Li pz - Vector 46 Occ=0.000000D+00 E= 9.125647D-03 - MO Center= -4.3D-03, -2.9D-01, -2.4D-02, r^2= 4.5D+01 + Vector 46 Occ=0.000000D+00 E= 9.228724D-03 + MO Center= 1.7D-02, -2.3D-01, -2.1D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.956710 6 Li s 10 -7.848485 1 Li s - 73 -5.499263 5 Li s 69 5.333697 5 Li s - 127 5.317600 7 Li s 131 -5.293895 7 Li s - 98 3.830667 6 Li s 11 -2.396389 1 Li px - 13 -2.372032 1 Li pz 76 -1.761513 5 Li pz + 102 -8.448502 6 Li s 10 7.890820 1 Li s + 69 -5.492453 5 Li s 127 -5.459480 7 Li s + 73 4.859625 5 Li s 131 4.441997 7 Li s + 98 -3.933742 6 Li s 11 2.342546 1 Li px + 13 2.322532 1 Li pz 76 1.646531 5 Li pz - Vector 47 Occ=0.000000D+00 E= 1.415772D-02 - MO Center= -5.0D-01, 5.0D-01, -5.3D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.483187D-02 + MO Center= -4.9D-01, 4.4D-01, -5.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.915188 7 Li s 73 9.692099 5 Li s - 127 2.452249 7 Li s 69 -2.431564 5 Li s - 134 2.142919 7 Li pz 132 -2.103892 7 Li px - 74 -2.087023 5 Li px 76 2.092242 5 Li pz - 53 1.476047 4 H s 33 -1.463378 2 H s + 131 -9.934692 7 Li s 73 9.597494 5 Li s + 69 -2.402539 5 Li s 127 2.408456 7 Li s + 132 -2.126735 7 Li px 134 2.111422 7 Li pz + 76 2.089294 5 Li pz 74 -2.051569 5 Li px + 53 1.633161 4 H s 33 -1.578443 2 H s - Vector 48 Occ=0.000000D+00 E= 1.836850D-02 - MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.826139D-02 + MO Center= 3.2D-01, -1.2D+00, 3.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.979795 6 Li s 131 -9.411956 7 Li s - 73 -9.359120 5 Li s 98 -8.375086 6 Li s - 33 2.721222 2 H s 53 2.706995 4 H s - 103 -2.612047 6 Li px 105 -2.554351 6 Li pz - 76 -2.409542 5 Li pz 132 -2.412958 7 Li px + 102 19.738371 6 Li s 131 -10.011219 7 Li s + 73 -9.905650 5 Li s 98 -8.695658 6 Li s + 103 -2.804802 6 Li px 33 2.781525 2 H s + 53 2.748531 4 H s 105 -2.747605 6 Li pz + 76 -2.510967 5 Li pz 132 -2.511349 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.309500D-02 - MO Center= -7.2D-01, -1.2D+00, -7.1D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.355627D-02 + MO Center= -7.6D-01, -1.2D+00, -7.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.958961 6 Li s 73 -11.141758 5 Li s - 131 -11.100920 7 Li s 98 -10.043191 6 Li s - 14 9.815458 1 Li s 10 5.212010 1 Li s - 33 3.038773 2 H s 53 3.026677 4 H s - 11 2.424573 1 Li px 13 2.396658 1 Li pz + 102 13.064974 6 Li s 73 -10.297158 5 Li s + 131 -10.006589 7 Li s 98 -9.437119 6 Li s + 14 7.640971 1 Li s 10 4.912950 1 Li s + 53 2.792132 4 H s 33 2.751010 2 H s + 103 -2.390313 6 Li px 105 -2.364108 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.524725D-02 - MO Center= -4.2D-01, -5.1D-01, -4.0D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.576208D-02 + MO Center= -4.3D-01, -5.3D-01, -3.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.344570 5 Li s 131 -26.470896 7 Li s - 17 6.773691 1 Li pz 15 -6.646731 1 Li px - 75 -3.936073 5 Li py 133 3.916341 7 Li py - 134 3.891775 7 Li pz 74 -3.799496 5 Li px - 127 3.393369 7 Li s 69 -3.375478 5 Li s + 131 -26.517787 7 Li s 73 26.328685 5 Li s + 17 6.785314 1 Li pz 15 -6.705441 1 Li px + 75 -3.945502 5 Li py 133 3.943560 7 Li py + 134 3.826478 7 Li pz 74 -3.722210 5 Li px + 127 3.439010 7 Li s 69 -3.386944 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.003444D-02 - MO Center= 1.8D-01, -4.2D-01, 1.6D-01, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 3.008649D-02 + MO Center= 1.7D-01, -4.3D-01, 1.7D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.016035 5 Li s 131 -6.424856 7 Li s - 103 -2.918744 6 Li px 127 2.904085 7 Li s - 69 -2.756457 5 Li s 105 2.743253 6 Li pz - 76 2.106275 5 Li pz 132 -2.065843 7 Li px - 101 -1.897398 6 Li pz 99 1.838051 6 Li px + 73 6.130936 5 Li s 131 -5.678299 7 Li s + 103 -2.798374 6 Li px 105 2.719429 6 Li pz + 127 2.678069 7 Li s 69 -2.607149 5 Li s + 76 1.976845 5 Li pz 132 -1.941103 7 Li px + 101 -1.898465 6 Li pz 99 1.831799 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.057797D-02 - MO Center= -1.3D-01, -1.1D+00, -1.3D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.066151D-02 + MO Center= -1.1D-01, -1.2D+00, -1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.084140 1 Li s 102 -18.673640 6 Li s - 131 -8.487154 7 Li s 73 -8.206738 5 Li s - 53 4.197546 4 H s 15 4.150112 1 Li px - 33 4.115099 2 H s 17 4.057731 1 Li pz - 105 3.227317 6 Li pz 10 -3.208395 1 Li s + 14 37.358382 1 Li s 102 -18.175216 6 Li s + 131 -9.233647 7 Li s 73 -9.150097 5 Li s + 53 4.414080 4 H s 33 4.375503 2 H s + 15 4.197258 1 Li px 17 4.103424 1 Li pz + 105 3.133380 6 Li pz 103 3.078250 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.751704D-02 - MO Center= 1.6D-01, -5.2D-01, 1.7D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.722927D-02 + MO Center= 1.2D-01, -4.3D-01, 1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.886870 6 Li s 69 -5.300809 5 Li s - 127 -5.314133 7 Li s 14 -5.052153 1 Li s - 73 4.164269 5 Li s 131 4.092173 7 Li s - 102 -3.589945 6 Li s 10 3.492543 1 Li s - 100 2.736085 6 Li py 72 -2.404550 5 Li pz + 98 6.058761 6 Li s 69 -5.220338 5 Li s + 127 -5.243291 7 Li s 102 -4.360806 6 Li s + 73 2.844792 5 Li s 131 2.817425 7 Li s + 100 2.736656 6 Li py 10 2.501906 1 Li s + 72 -2.397015 5 Li pz 128 -2.402834 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.762189D-02 - MO Center= -9.8D-01, -1.3D+00, -9.7D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.785722D-02 + MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.720805 1 Li s 10 -15.881287 1 Li s - 73 -11.761398 5 Li s 131 -11.764812 7 Li s - 102 -6.943556 6 Li s 98 6.156555 6 Li s - 16 3.916125 1 Li py 127 3.647992 7 Li s - 69 3.627460 5 Li s 15 3.112678 1 Li px + 14 32.942538 1 Li s 10 -16.001130 1 Li s + 73 -12.123773 5 Li s 131 -12.117569 7 Li s + 102 -7.433845 6 Li s 98 5.927466 6 Li s + 16 4.019817 1 Li py 69 3.865386 5 Li s + 127 3.883035 7 Li s 15 3.192166 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.895905D-02 - MO Center= -6.7D-01, 3.6D-02, -6.6D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.940869D-02 + MO Center= -6.4D-01, -7.0D-02, -6.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.950761 6 Li s 14 -17.120242 1 Li s - 15 -3.447917 1 Li px 17 -3.413885 1 Li pz - 103 -3.185051 6 Li px 69 3.161648 5 Li s - 105 -3.145704 6 Li pz 127 3.155903 7 Li s - 150 -3.120736 8 H s 98 -2.979348 6 Li s + 102 18.608032 6 Li s 14 -15.946756 1 Li s + 15 -3.362362 1 Li px 98 -3.342016 6 Li s + 17 -3.317055 1 Li pz 103 -3.165778 6 Li px + 105 -3.126386 6 Li pz 150 -2.962893 8 H s + 69 2.894449 5 Li s 127 2.900912 7 Li s - Vector 56 Occ=0.000000D+00 E= 6.736367D-02 - MO Center= -1.1D-01, -4.2D-02, -1.3D-01, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 6.772425D-02 + MO Center= -1.7D-01, -1.9D-02, -1.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.641692 7 Li s 73 9.584746 5 Li s - 69 -5.798390 5 Li s 127 5.737530 7 Li s - 33 -4.029796 2 H s 53 4.038045 4 H s - 15 -3.060827 1 Li px 17 3.059238 1 Li pz - 13 -2.069033 1 Li pz 74 -2.051279 5 Li px + 131 -9.905939 7 Li s 73 9.779481 5 Li s + 127 5.881233 7 Li s 69 -5.826181 5 Li s + 33 -4.093971 2 H s 53 3.880015 4 H s + 17 3.191194 1 Li pz 15 -3.053102 1 Li px + 11 2.082849 1 Li px 134 2.089932 7 Li pz - Vector 57 Occ=0.000000D+00 E= 6.782394D-02 - MO Center= -1.7D-02, 1.2D+00, -1.7D-03, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.848376D-02 + MO Center= -1.3D-02, 1.1D+00, -9.6D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.203752 6 Li s 14 19.837458 1 Li s - 43 -5.221756 3 H s 150 4.664553 8 H s - 98 -4.068687 6 Li s 103 3.114216 6 Li px - 105 3.062068 6 Li pz 127 2.320174 7 Li s - 17 2.277186 1 Li pz 15 2.208015 1 Li px + 102 17.518506 6 Li s 14 -15.695594 1 Li s + 43 5.159783 3 H s 150 -4.665705 8 H s + 98 4.287289 6 Li s 53 -3.573053 4 H s + 33 -3.513356 2 H s 10 2.875841 1 Li s + 103 -2.507372 6 Li px 105 -2.481321 6 Li pz - Vector 58 Occ=0.000000D+00 E= 6.828648D-02 - MO Center= -4.1D-01, -9.7D-01, -3.8D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 6.974227D-02 + MO Center= -4.1D-01, -8.2D-01, -4.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.655661 1 Li s 102 -12.382780 6 Li s - 33 -7.631506 2 H s 53 -7.559138 4 H s - 10 4.065229 1 Li s 69 2.135373 5 Li s - 127 2.133417 7 Li s 103 2.115901 6 Li px - 105 2.091866 6 Li pz 13 1.972245 1 Li pz + 14 17.368450 1 Li s 102 -16.381347 6 Li s + 53 -6.952382 4 H s 33 -6.875973 2 H s + 10 3.719811 1 Li s 69 2.745398 5 Li s + 103 2.701998 6 Li px 105 2.662290 6 Li pz + 127 2.516322 7 Li s 13 2.244645 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.029712D-02 - MO Center= -3.1D-01, -1.4D+00, -3.4D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.014563D-02 + MO Center= -3.4D-01, -1.4D+00, -3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.604623 4 H s 73 -2.567505 5 Li s - 131 2.571137 7 Li s 11 2.466517 1 Li px - 13 -2.461631 1 Li pz 33 2.379989 2 H s - 69 -1.350498 5 Li s 127 1.355709 7 Li s - 76 -1.322121 5 Li pz 132 1.317966 7 Li px + 53 -2.572679 4 H s 131 2.510930 7 Li s + 11 2.479819 1 Li px 73 -2.489845 5 Li s + 13 -2.437899 1 Li pz 33 2.449137 2 H s + 132 1.356830 7 Li px 76 -1.335387 5 Li pz + 127 1.248501 7 Li s 69 -1.141834 5 Li s - Vector 60 Occ=0.000000D+00 E= 8.741508D-02 - MO Center= 2.6D-01, -6.8D-01, 2.7D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.649076D-02 + MO Center= 2.3D-01, -6.5D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.999756 1 Li s 98 -7.450441 6 Li s - 10 6.241672 1 Li s 73 -4.553374 5 Li s - 131 -4.532799 7 Li s 33 3.472864 2 H s - 53 3.444414 4 H s 127 -3.344582 7 Li s - 69 -3.303778 5 Li s 102 -3.049826 6 Li s + 14 13.155791 1 Li s 98 -7.314834 6 Li s + 10 6.287027 1 Li s 73 -4.631264 5 Li s + 131 -4.577258 7 Li s 33 3.552131 2 H s + 127 -3.560334 7 Li s 53 3.500134 4 H s + 69 -3.495435 5 Li s 102 -3.048739 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.219119D-01 - MO Center= -1.9D-01, -2.4D-01, -2.0D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.220205D-01 + MO Center= -1.9D-01, -3.0D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.772984 6 Li s 102 -1.600067 6 Li s - 131 1.434760 7 Li s 73 1.426951 5 Li s - 14 -1.246876 1 Li s 10 -1.226332 1 Li s - 85 -0.834322 5 Li dxz 143 -0.837249 7 Li dxz - 32 0.789324 2 H s 52 0.783630 4 H s + 98 2.058333 6 Li s 10 -1.708005 1 Li s + 14 -1.549903 1 Li s 73 1.501225 5 Li s + 131 1.477999 7 Li s 102 -1.462482 6 Li s + 85 -0.822978 5 Li dxz 143 -0.812987 7 Li dxz + 32 0.780781 2 H s 99 -0.779005 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.234528D-01 - MO Center= -4.6D-01, 8.4D-02, -4.7D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.239034D-01 + MO Center= -4.5D-01, 8.6D-02, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.653933 5 Li s 131 -0.656324 7 Li s - 52 -0.576166 4 H s 142 -0.574763 7 Li dxy - 32 0.569480 2 H s 87 0.568633 5 Li dyz - 83 -0.477883 5 Li dxx 146 0.466825 7 Li dzz - 53 0.417843 4 H s 33 -0.392952 2 H s + 131 0.698918 7 Li s 73 -0.627862 5 Li s + 52 0.578251 4 H s 87 -0.575571 5 Li dyz + 142 0.561508 7 Li dxy 32 -0.555551 2 H s + 83 0.484200 5 Li dxx 146 -0.470488 7 Li dzz + 53 -0.434600 4 H s 143 -0.391197 7 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.273745D-01 - MO Center= -3.8D-01, -4.3D-01, -3.7D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.270627D-01 + MO Center= -4.3D-01, -4.0D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.240207 1 Li s 98 -3.685790 6 Li s - 14 3.568566 1 Li s 69 -2.609215 5 Li s - 127 -2.614107 7 Li s 11 1.338281 1 Li px - 33 1.329954 2 H s 13 1.321925 1 Li pz - 53 1.306860 4 H s 12 1.292027 1 Li py + 10 6.029187 1 Li s 14 3.406078 1 Li s + 98 -3.342112 6 Li s 127 -2.496238 7 Li s + 69 -2.480174 5 Li s 12 1.349399 1 Li py + 11 1.281616 1 Li px 13 1.263086 1 Li pz + 33 1.194361 2 H s 53 1.169237 4 H s - Vector 64 Occ=0.000000D+00 E= 1.369838D-01 - MO Center= 5.3D-02, -6.8D-01, 3.6D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.352765D-01 + MO Center= 5.5D-02, -6.8D-01, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.471288 2 H s 53 -3.472742 4 H s - 13 -0.942911 1 Li pz 11 0.923759 1 Li px - 52 0.740415 4 H s 32 -0.734038 2 H s - 116 0.602415 6 Li dyz 113 -0.590785 6 Li dxy - 86 0.537120 5 Li dyy 144 -0.539347 7 Li dyy + 33 3.517128 2 H s 53 -3.518944 4 H s + 13 -0.949444 1 Li pz 11 0.941938 1 Li px + 32 -0.805473 2 H s 52 0.807303 4 H s + 116 0.610025 6 Li dyz 113 -0.598256 6 Li dxy + 86 0.525713 5 Li dyy 144 -0.526228 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.656676D-01 - MO Center= -9.7D-02, -6.4D-01, -1.5D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.649333D-01 + MO Center= -8.1D-02, -6.3D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.428483 1 Li s 14 2.437813 1 Li s - 131 -2.084706 7 Li s 73 -1.994138 5 Li s - 69 -1.939557 5 Li s 127 -1.927804 7 Li s - 102 1.771655 6 Li s 53 1.755559 4 H s - 33 1.689316 2 H s 12 1.570434 1 Li py + 10 4.490577 1 Li s 14 2.617859 1 Li s + 131 -2.183748 7 Li s 73 -2.019233 5 Li s + 69 -1.992641 5 Li s 127 -1.971744 7 Li s + 53 1.881546 4 H s 102 1.740117 6 Li s + 33 1.721621 2 H s 12 1.596760 1 Li py - Vector 66 Occ=0.000000D+00 E= 1.671438D-01 - MO Center= -1.0D-01, -6.0D-01, -5.0D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.666364D-01 + MO Center= -1.2D-01, -6.0D-01, -9.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.795798 2 H s 53 -1.735282 4 H s - 73 -1.641943 5 Li s 131 1.548781 7 Li s - 87 -0.748826 5 Li dyz 142 0.749117 7 Li dxy - 144 -0.596342 7 Li dyy 32 0.588879 2 H s - 52 -0.590416 4 H s 116 -0.587751 6 Li dyz + 33 1.874622 2 H s 53 -1.743836 4 H s + 73 -1.722205 5 Li s 131 1.547810 7 Li s + 87 -0.767020 5 Li dyz 142 0.758397 7 Li dxy + 116 -0.613588 6 Li dyz 144 -0.599066 7 Li dyy + 52 -0.587362 4 H s 32 0.576306 2 H s - Vector 67 Occ=0.000000D+00 E= 1.733186D-01 - MO Center= -4.7D-01, 2.4D-02, -4.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.731199D-01 + MO Center= -4.8D-01, 1.4D-02, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.761627 5 Li s 131 -1.750410 7 Li s - 85 -0.984127 5 Li dxz 143 0.981607 7 Li dxz - 33 -0.811779 2 H s 53 0.807548 4 H s - 145 0.753423 7 Li dyz 84 -0.747676 5 Li dxy - 17 0.682413 1 Li pz 15 -0.675460 1 Li px + 73 1.754757 5 Li s 131 -1.753904 7 Li s + 85 -0.973109 5 Li dxz 143 0.970787 7 Li dxz + 33 -0.810567 2 H s 53 0.813709 4 H s + 145 0.764824 7 Li dyz 84 -0.755705 5 Li dxy + 17 0.682090 1 Li pz 15 -0.673063 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.008032D-01 - MO Center= -3.0D-01, -7.0D-01, -3.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.005534D-01 + MO Center= -2.9D-01, -7.3D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.366750 2 H s 53 -2.349160 4 H s - 69 -1.056446 5 Li s 127 1.026916 7 Li s - 84 -1.017759 5 Li dxy 145 1.021597 7 Li dyz - 9 -0.982249 1 Li pz 7 0.959672 1 Li px - 101 -0.814276 6 Li pz 99 0.798484 6 Li px + 33 2.591124 2 H s 53 -2.579795 4 H s + 84 -1.018332 5 Li dxy 145 1.017979 7 Li dyz + 9 -0.997983 1 Li pz 7 0.985747 1 Li px + 69 -0.955059 5 Li s 127 0.901912 7 Li s + 73 -0.891559 5 Li s 131 0.891475 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.044655D-01 - MO Center= -1.7D-01, -4.8D-01, -1.7D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.042366D-01 + MO Center= -1.4D-01, -4.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.597072 1 Li s 14 3.435513 1 Li s - 98 -1.375753 6 Li s 131 -1.354746 7 Li s - 73 -1.319805 5 Li s 11 1.073381 1 Li px - 13 1.062933 1 Li pz 142 -0.986963 7 Li dxy - 87 -0.976862 5 Li dyz 102 -0.886417 6 Li s + 10 3.242150 1 Li s 14 2.959651 1 Li s + 98 -1.323976 6 Li s 131 -1.326066 7 Li s + 73 -1.297511 5 Li s 142 -0.991420 7 Li dxy + 87 -0.980700 5 Li dyz 11 0.936143 1 Li px + 13 0.929205 1 Li pz 32 -0.798963 2 H s - Vector 70 Occ=0.000000D+00 E= 2.110899D-01 - MO Center= 9.0D-02, -1.1D+00, 9.5D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.102296D-01 + MO Center= 1.0D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.126928 1 Li s 127 -2.316349 7 Li s - 69 -2.304369 5 Li s 53 2.098766 4 H s - 33 2.065522 2 H s 14 1.714379 1 Li s - 114 1.285969 6 Li dxz 94 -1.149486 6 Li s - 131 -1.066969 7 Li s 73 -1.043554 5 Li s + 10 3.275275 1 Li s 127 -2.377166 7 Li s + 69 -2.363637 5 Li s 53 2.262851 4 H s + 14 2.218304 1 Li s 33 2.189903 2 H s + 114 1.341074 6 Li dxz 131 -1.263933 7 Li s + 98 -1.226028 6 Li s 73 -1.213992 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.247932D-01 - MO Center= -5.0D-02, -9.9D-01, -6.1D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.237363D-01 + MO Center= -3.2D-02, -1.0D+00, -4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.463877 6 Li s 102 -4.473243 6 Li s - 10 2.188642 1 Li s 69 -2.193084 5 Li s - 127 -2.175328 7 Li s 14 1.785394 1 Li s - 73 1.348586 5 Li s 131 1.319419 7 Li s - 33 -1.269016 2 H s 53 -1.228979 4 H s + 98 4.565676 6 Li s 102 -4.183066 6 Li s + 10 2.508236 1 Li s 69 -2.267608 5 Li s + 127 -2.264939 7 Li s 14 1.551716 1 Li s + 33 -1.420495 2 H s 53 -1.412528 4 H s + 73 1.300770 5 Li s 131 1.298060 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.344852D-01 - MO Center= -8.9D-01, -1.3D+00, -8.9D-01, r^2= 9.6D+00 + Vector 72 Occ=0.000000D+00 E= 2.359420D-01 + MO Center= -8.8D-01, -1.3D+00, -8.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.711104 2 H s 52 -1.705768 4 H s - 73 -1.500904 5 Li s 131 1.505422 7 Li s - 33 1.436050 2 H s 53 -1.426875 4 H s - 24 1.326342 1 Li dxx 29 -1.324335 1 Li dzz - 127 -0.809141 7 Li s 69 0.770560 5 Li s + 32 1.702993 2 H s 52 -1.661327 4 H s + 73 -1.471382 5 Li s 131 1.443977 7 Li s + 33 1.400601 2 H s 24 1.351603 1 Li dxx + 29 -1.349593 1 Li dzz 53 -1.314971 4 H s + 127 -0.794745 7 Li s 69 0.770711 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.443033D-01 - MO Center= 4.1D-02, -1.0D+00, 3.5D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.436338D-01 + MO Center= 3.5D-03, -1.1D+00, -6.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.220366 1 Li s 98 -4.822349 6 Li s - 33 3.693510 2 H s 53 3.699960 4 H s - 102 -2.515042 6 Li s 73 -2.158377 5 Li s - 131 -2.162692 7 Li s 10 -2.057348 1 Li s - 32 1.791361 2 H s 52 1.794799 4 H s + 14 7.385163 1 Li s 98 -4.686645 6 Li s + 53 3.766263 4 H s 33 3.732846 2 H s + 102 -2.787166 6 Li s 131 -2.136515 7 Li s + 73 -2.078445 5 Li s 10 -1.882862 1 Li s + 52 1.704268 4 H s 32 1.653607 2 H s - Vector 74 Occ=0.000000D+00 E= 2.625745D-01 - MO Center= 3.0D-01, -7.2D-01, 2.8D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.608859D-01 + MO Center= 2.8D-01, -7.0D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.725151 5 Li s 127 -2.722462 7 Li s - 131 2.176977 7 Li s 73 -2.151173 5 Li s - 53 -1.704863 4 H s 33 1.652367 2 H s - 87 -1.301710 5 Li dyz 142 1.281714 7 Li dxy - 52 -1.262056 4 H s 32 1.219941 2 H s + 69 2.691333 5 Li s 127 -2.703582 7 Li s + 73 -2.100333 5 Li s 131 2.101508 7 Li s + 33 1.618617 2 H s 53 -1.608119 4 H s + 87 -1.268107 5 Li dyz 142 1.262957 7 Li dxy + 116 1.170996 6 Li dyz 52 -1.156330 4 H s - Vector 75 Occ=0.000000D+00 E= 2.762814D-01 - MO Center= 6.1D-02, -6.6D-01, 8.2D-02, r^2= 1.4D+01 + Vector 75 Occ=0.000000D+00 E= 2.762722D-01 + MO Center= 3.8D-02, -6.6D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.199479 1 Li s 102 -3.778090 6 Li s - 32 -3.295943 2 H s 52 -3.258922 4 H s - 33 -2.624597 2 H s 53 -2.607673 4 H s - 94 2.188201 6 Li s 14 1.933773 1 Li s - 123 1.803098 7 Li s 65 1.774633 5 Li s + 10 4.482046 1 Li s 102 -3.407081 6 Li s + 52 -3.362354 4 H s 32 -3.344253 2 H s + 53 -2.794730 4 H s 33 -2.778101 2 H s + 94 2.132014 6 Li s 65 1.846796 5 Li s + 123 1.834379 7 Li s 69 1.675707 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.785560D-01 - MO Center= -7.3D-01, -8.2D-01, -7.2D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.787427D-01 + MO Center= -7.1D-01, -8.1D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.697480 1 Li s 102 -4.619238 6 Li s - 131 -3.078631 7 Li s 73 -3.062435 5 Li s - 98 1.824961 6 Li s 10 -1.596115 1 Li s - 7 -1.218245 1 Li px 6 -1.204496 1 Li s - 9 -1.204009 1 Li pz 27 1.103529 1 Li dyy + 14 10.756516 1 Li s 102 -4.568907 6 Li s + 131 -3.128874 7 Li s 73 -3.113289 5 Li s + 98 1.666738 6 Li s 10 -1.357739 1 Li s + 6 -1.185953 1 Li s 7 -1.155432 1 Li px + 9 -1.146346 1 Li pz 27 1.104729 1 Li dyy - Vector 77 Occ=0.000000D+00 E= 3.087628D-01 - MO Center= -1.3D-02, -4.6D-01, -1.1D-03, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.073321D-01 + MO Center= -3.1D-02, -5.1D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.316065 5 Li s 131 -6.334165 7 Li s - 32 -4.799730 2 H s 52 4.805506 4 H s - 123 2.609984 7 Li s 65 -2.581793 5 Li s - 97 2.436725 6 Li pz 95 -2.384338 6 Li px - 53 2.237547 4 H s 33 -2.211666 2 H s + 73 6.346212 5 Li s 131 -6.332312 7 Li s + 32 -4.914526 2 H s 52 4.858879 4 H s + 123 2.669049 7 Li s 65 -2.631140 5 Li s + 33 -2.541955 2 H s 53 2.531210 4 H s + 95 -2.433996 6 Li px 97 2.345812 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.105517D-01 - MO Center= 3.0D-01, -4.7D-01, 2.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.107022D-01 + MO Center= 3.2D-01, -4.1D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.095253 6 Li s 14 -9.092882 1 Li s - 10 4.891353 1 Li s 94 -4.708619 6 Li s - 98 -3.877195 6 Li s 95 3.767484 6 Li px - 97 3.692169 6 Li pz 7 3.363595 1 Li px - 9 3.319237 1 Li pz 6 2.963955 1 Li s + 102 10.498408 6 Li s 14 -8.142835 1 Li s + 10 4.664081 1 Li s 94 -4.583596 6 Li s + 98 -3.828223 6 Li s 95 3.597562 6 Li px + 97 3.588643 6 Li pz 7 3.187933 1 Li px + 9 3.144734 1 Li pz 6 2.769191 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.160903D-01 - MO Center= -2.5D-01, 6.4D-01, -2.7D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.163364D-01 + MO Center= -2.5D-01, 6.0D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.423110 1 Li s 98 -2.197907 6 Li s - 69 -2.122683 5 Li s 127 -2.087886 7 Li s - 65 -1.767490 5 Li s 123 -1.704150 7 Li s - 102 -1.425732 6 Li s 12 1.171235 1 Li py - 73 1.165909 5 Li s 6 1.105977 1 Li s + 10 5.544525 1 Li s 98 -2.308134 6 Li s + 69 -2.143268 5 Li s 127 -2.111226 7 Li s + 65 -1.835735 5 Li s 123 -1.782089 7 Li s + 6 1.258626 1 Li s 12 1.205347 1 Li py + 73 1.164604 5 Li s 8 1.145698 1 Li py - Vector 80 Occ=0.000000D+00 E= 3.337957D-01 - MO Center= -2.4D-01, -4.0D-01, -2.4D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.337676D-01 + MO Center= -1.4D-01, -4.8D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.234206 6 Li s 14 12.025522 1 Li s - 98 2.949559 6 Li s 26 -2.659689 1 Li dxz - 94 2.297481 6 Li s 95 -2.169307 6 Li px - 97 -2.132578 6 Li pz 65 -2.016632 5 Li s - 123 -2.016052 7 Li s 7 -1.941607 1 Li px + 102 -12.132847 6 Li s 14 11.475939 1 Li s + 98 2.955462 6 Li s 26 -2.702727 1 Li dxz + 94 2.479884 6 Li s 95 -2.169092 6 Li px + 97 -2.140313 6 Li pz 7 -1.939367 1 Li px + 9 -1.908150 1 Li pz 65 -1.905222 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.413991D-01 - MO Center= -4.5D-01, 2.2D-01, -4.6D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.420277D-01 + MO Center= -5.0D-01, 2.7D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.479349 1 Li s 102 -2.764741 6 Li s - 6 -1.769669 1 Li s 73 -1.572013 5 Li s - 131 -1.572106 7 Li s 65 -1.203243 5 Li s - 123 -1.202207 7 Li s 86 1.012711 5 Li dyy - 144 1.007227 7 Li dyy 10 -0.961647 1 Li s + 14 7.215502 1 Li s 102 -3.611420 6 Li s + 6 -1.811295 1 Li s 73 -1.610014 5 Li s + 131 -1.416405 7 Li s 123 -1.352800 7 Li s + 65 -1.283913 5 Li s 144 1.061386 7 Li dyy + 86 1.040776 5 Li dyy 16 0.846156 1 Li py - Vector 82 Occ=0.000000D+00 E= 3.461510D-01 - MO Center= -3.7D-01, 1.7D-01, -3.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.469446D-01 + MO Center= -3.9D-01, 1.8D-01, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.478488 5 Li s 131 -8.490027 7 Li s - 65 -2.451172 5 Li s 123 2.447324 7 Li s - 69 -2.412743 5 Li s 127 2.413373 7 Li s - 17 1.997756 1 Li pz 15 -1.970565 1 Li px - 9 -1.949638 1 Li pz 7 1.927856 1 Li px + 131 -8.530309 7 Li s 73 8.461953 5 Li s + 65 -2.493980 5 Li s 123 2.489260 7 Li s + 127 2.408117 7 Li s 69 -2.395298 5 Li s + 17 2.036512 1 Li pz 15 -1.996926 1 Li px + 9 -1.950651 1 Li pz 7 1.914989 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.568475D-01 - MO Center= -4.6D-01, 9.0D-02, -4.4D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.577440D-01 + MO Center= -4.8D-01, 4.2D-02, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.901018 5 Li s 131 -4.923751 7 Li s - 17 1.001291 1 Li pz 15 -0.980689 1 Li px - 75 -0.914808 5 Li py 133 0.913282 7 Li py - 123 0.902675 7 Li s 65 -0.894972 5 Li s - 105 0.716587 6 Li pz 68 -0.703952 5 Li pz + 73 4.458077 5 Li s 131 -4.450516 7 Li s + 17 0.877981 1 Li pz 15 -0.858193 1 Li px + 75 -0.842343 5 Li py 133 0.838240 7 Li py + 65 -0.757413 5 Li s 123 0.758309 7 Li s + 32 0.714462 2 H s 52 -0.709307 4 H s - Vector 84 Occ=0.000000D+00 E= 3.624311D-01 - MO Center= -6.1D-01, -4.8D-01, -5.9D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.619176D-01 + MO Center= -6.1D-01, -4.2D-01, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.586111 2 H s 52 -1.571675 4 H s - 69 1.461616 5 Li s 127 -1.459179 7 Li s - 13 1.107610 1 Li pz 11 -1.096992 1 Li px - 97 -0.995979 6 Li pz 28 0.987004 1 Li dyz - 95 0.976942 6 Li px 25 -0.967336 1 Li dxy + 32 1.467929 2 H s 52 -1.440704 4 H s + 127 -1.424994 7 Li s 69 1.409322 5 Li s + 13 1.053681 1 Li pz 11 -1.041577 1 Li px + 28 1.038731 1 Li dyz 25 -1.010928 1 Li dxy + 97 -0.911159 6 Li pz 95 0.891198 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.734652D-01 - MO Center= -1.3D-01, -6.9D-01, -1.6D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.736367D-01 + MO Center= -1.3D-01, -6.6D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.249075 6 Li s 6 -1.585107 1 Li s - 10 -1.497645 1 Li s 32 -1.458920 2 H s - 52 -1.432496 4 H s 94 1.402083 6 Li s - 98 1.357696 6 Li s 14 -1.245877 1 Li s - 65 -1.135845 5 Li s 123 -1.128298 7 Li s + 102 2.318531 6 Li s 6 -1.496643 1 Li s + 10 -1.485341 1 Li s 32 -1.382876 2 H s + 98 1.375679 6 Li s 14 -1.358017 1 Li s + 52 -1.357549 4 H s 94 1.242698 6 Li s + 65 -1.140788 5 Li s 123 -1.135968 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.772819D-01 - MO Center= 1.8D-01, -5.7D-01, 2.0D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.764762D-01 + MO Center= 2.1D-01, -5.7D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -1.165625 7 Li pz 131 -1.169848 7 Li s - 66 1.140185 5 Li px 9 -1.112220 1 Li pz - 33 -1.107882 2 H s 73 1.107860 5 Li s - 53 1.078833 4 H s 7 1.070401 1 Li px - 28 -0.941569 1 Li dyz 25 0.924729 1 Li dxy + 131 1.356204 7 Li s 73 -1.258746 5 Li s + 33 1.150662 2 H s 53 -1.134215 4 H s + 126 1.114410 7 Li pz 66 -1.097159 5 Li px + 9 1.074017 1 Li pz 7 -1.023842 1 Li px + 28 0.869185 1 Li dyz 25 -0.852464 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.800913D-01 - MO Center= -4.6D-01, -7.7D-01, -4.5D-01, r^2= 1.4D+01 + Vector 87 Occ=0.000000D+00 E= 3.802067D-01 + MO Center= -4.8D-01, -7.9D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.293577 1 Li s 10 -5.391843 1 Li s - 73 -3.753720 5 Li s 131 -3.749332 7 Li s - 6 -3.245099 1 Li s 102 -3.089336 6 Li s - 69 2.718560 5 Li s 127 2.722509 7 Li s - 94 -2.117510 6 Li s 112 1.784468 6 Li dxx + 14 11.594965 1 Li s 10 -5.452640 1 Li s + 73 -3.793675 5 Li s 131 -3.787977 7 Li s + 6 -3.335084 1 Li s 102 -3.319407 6 Li s + 69 2.684012 5 Li s 127 2.681895 7 Li s + 94 -1.925012 6 Li s 112 1.789627 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.911789D-01 - MO Center= -2.6D-01, -5.1D-01, -2.6D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.905915D-01 + MO Center= -2.3D-01, -9.7D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.885495 1 Li s 73 -3.078646 5 Li s - 131 -3.064080 7 Li s 98 -2.413796 6 Li s - 102 2.318365 6 Li s 94 -2.067299 6 Li s - 16 1.188018 1 Li py 115 1.112435 6 Li dyy - 10 1.104116 1 Li s 32 1.031654 2 H s + 98 2.482784 6 Li s 14 -2.213338 1 Li s + 73 2.108610 5 Li s 131 2.082467 7 Li s + 102 -2.038914 6 Li s 94 2.007069 6 Li s + 10 -1.530908 1 Li s 11 -1.094876 1 Li px + 13 -1.088747 1 Li pz 6 -1.055187 1 Li s - Vector 89 Occ=0.000000D+00 E= 3.940737D-01 - MO Center= 5.1D-02, 5.6D-01, 4.5D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.941243D-01 + MO Center= 3.5D-02, 9.3D-01, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.304814 1 Li s 73 -5.189887 5 Li s - 131 -5.210974 7 Li s 10 -2.347654 1 Li s - 6 -2.123111 1 Li s 26 -1.518040 1 Li dxz - 16 1.157480 1 Li py 15 1.000784 1 Li px - 17 0.992814 1 Li pz 53 0.946521 4 H s + 14 11.045564 1 Li s 73 -5.535259 5 Li s + 131 -5.547840 7 Li s 10 -2.104639 1 Li s + 6 -1.939136 1 Li s 26 -1.575286 1 Li dxz + 16 1.420679 1 Li py 112 1.067159 6 Li dxx + 117 1.056649 6 Li dzz 7 -1.028928 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.125726D-01 - MO Center= 1.8D-01, -6.4D-01, 1.5D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.131882D-01 + MO Center= 1.1D-01, -5.9D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.113354 2 H s 52 -3.117013 4 H s - 97 -2.676563 6 Li pz 95 2.647374 6 Li px - 73 1.378255 5 Li s 131 -1.371065 7 Li s - 66 -1.238199 5 Li px 112 -1.230140 6 Li dxx - 117 1.222373 6 Li dzz 126 1.212594 7 Li pz + 32 2.951605 2 H s 52 -2.954909 4 H s + 97 -2.556655 6 Li pz 95 2.505364 6 Li px + 66 -1.386142 5 Li px 126 1.380106 7 Li pz + 73 1.279523 5 Li s 131 -1.255420 7 Li s + 117 1.188395 6 Li dzz 112 -1.180964 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.178659D-01 - MO Center= 6.8D-01, -1.4D+00, 6.7D-01, r^2= 8.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.158922D-01 + MO Center= 6.3D-01, -1.2D+00, 6.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.052133 6 Li s 96 -1.585396 6 Li py - 52 -1.539805 4 H s 32 -1.484811 2 H s - 6 -1.469983 1 Li s 26 -1.458629 1 Li dxz - 97 -1.413535 6 Li pz 95 -1.372713 6 Li px - 131 -1.131976 7 Li s 73 -1.116613 5 Li s + 102 2.169210 6 Li s 26 -1.578323 1 Li dxz + 96 -1.566075 6 Li py 6 -1.399555 1 Li s + 97 -1.404057 6 Li pz 95 -1.387710 6 Li px + 52 -1.362371 4 H s 32 -1.347100 2 H s + 114 1.136748 6 Li dxz 92 1.065665 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.251038D-01 - MO Center= -5.4D-01, -4.6D-01, -5.1D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.250293D-01 + MO Center= -4.7D-01, -4.6D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.819340 1 Li s 73 -2.968849 5 Li s - 131 -2.976447 7 Li s 32 -2.725809 2 H s - 52 -2.727608 4 H s 26 2.485019 1 Li dxz - 8 -2.227718 1 Li py 146 1.732417 7 Li dzz - 126 -1.720747 7 Li pz 83 1.661874 5 Li dxx + 14 6.502188 1 Li s 52 -3.132902 4 H s + 32 -3.090420 2 H s 131 -2.766151 7 Li s + 73 -2.740065 5 Li s 26 2.022946 1 Li dxz + 8 -1.994673 1 Li py 146 1.741718 7 Li dzz + 83 1.682120 5 Li dxx 126 -1.678920 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.293401D-01 - MO Center= 1.6D-01, -5.1D-01, -8.3D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.282135D-01 + MO Center= -3.5D-01, -1.4D+00, -5.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 4.509121 1 Li px 9 -2.278246 1 Li pz - 53 2.259376 4 H s 67 2.270521 5 Li py - 83 -2.179304 5 Li dxx 66 1.962033 5 Li px - 28 -1.951142 1 Li dyz 32 1.942683 2 H s - 25 1.870641 1 Li dxy 86 -1.843170 5 Li dyy + 14 3.652496 1 Li s 7 2.928787 1 Li px + 95 2.770774 6 Li px 97 2.565568 6 Li pz + 9 2.308680 1 Li pz 114 -2.174473 6 Li dxz + 112 -2.121365 6 Li dxx 26 2.018273 1 Li dxz + 117 -2.011209 6 Li dzz 24 1.993389 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.296404D-01 - MO Center= -8.5D-01, -1.1D+00, 1.4D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.295443D-01 + MO Center= -3.8D-01, -3.2D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 3.989360 1 Li pz 97 2.649194 6 Li pz - 95 2.260283 6 Li px 29 2.185706 1 Li dzz - 117 -2.082110 6 Li dzz 52 2.039033 4 H s - 14 2.015679 1 Li s 125 1.972643 7 Li py - 112 -1.956514 6 Li dxx 114 -1.846528 6 Li dxz + 9 3.932764 1 Li pz 7 -3.441423 1 Li px + 33 2.231729 2 H s 25 -2.085859 1 Li dxy + 28 2.092135 1 Li dyz 146 -2.076771 7 Li dzz + 53 -2.042415 4 H s 83 2.044148 5 Li dxx + 126 1.894428 7 Li pz 66 -1.883455 5 Li px - Vector 95 Occ=0.000000D+00 E= 4.621337D-01 - MO Center= 1.2D-01, -6.1D-01, 1.2D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.626006D-01 + MO Center= 7.5D-02, -6.0D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.860410 2 H s 52 -3.846952 4 H s - 33 -2.536057 2 H s 53 2.534524 4 H s - 131 -1.936828 7 Li s 73 1.916554 5 Li s - 127 1.409794 7 Li s 69 -1.399255 5 Li s - 125 1.079883 7 Li py 67 -1.064988 5 Li py + 32 3.990406 2 H s 52 -3.965156 4 H s + 33 -2.464078 2 H s 53 2.451703 4 H s + 73 1.945736 5 Li s 131 -1.947543 7 Li s + 69 -1.395861 5 Li s 127 1.401832 7 Li s + 125 1.046754 7 Li py 67 -1.025713 5 Li py - Vector 96 Occ=0.000000D+00 E= 4.775147D-01 - MO Center= -2.3D-01, -1.0D-01, -2.3D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.783746D-01 + MO Center= -2.4D-01, -9.8D-02, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.783906 4 H s 32 -2.765182 2 H s - 24 2.732914 1 Li dxx 29 2.719538 1 Li dzz - 7 2.544381 1 Li px 9 2.520285 1 Li pz - 33 2.356216 2 H s 53 2.361591 4 H s - 114 -1.840021 6 Li dxz 6 -1.796595 1 Li s + 32 -2.845517 2 H s 52 -2.858584 4 H s + 24 2.765628 1 Li dxx 29 2.749509 1 Li dzz + 7 2.498476 1 Li px 9 2.465473 1 Li pz + 33 2.218705 2 H s 53 2.210988 4 H s + 6 -1.965960 1 Li s 114 -1.781490 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.080440D-01 - MO Center= 1.6D-01, 4.4D-01, 1.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.088273D-01 + MO Center= 1.6D-01, 4.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.601609 6 Li s 14 -3.906620 1 Li s - 33 2.900959 2 H s 53 2.909210 4 H s - 10 2.674040 1 Li s 32 -2.371242 2 H s - 52 -2.358662 4 H s 98 -2.355067 6 Li s - 42 -2.213939 3 H s 127 -2.143150 7 Li s + 102 4.481919 6 Li s 14 -3.653301 1 Li s + 33 2.874944 2 H s 53 2.886828 4 H s + 10 2.655791 1 Li s 32 -2.405331 2 H s + 52 -2.411181 4 H s 98 -2.280950 6 Li s + 42 -2.202893 3 H s 69 -2.146591 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.244833D-01 + MO Center= 1.7D-01, 1.2D+00, 1.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.897577 7 Li s 73 1.868006 5 Li s + 7 1.775642 1 Li px 9 -1.711723 1 Li pz + 68 -1.397063 5 Li pz 124 1.364818 7 Li px + 25 1.203042 1 Li dxy 28 -1.194568 1 Li dyz + 33 1.192835 2 H s 66 1.182725 5 Li px + + Vector 99 Occ=0.000000D+00 E= 5.352207D-01 + MO Center= 2.2D-01, 9.4D-01, 2.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.676989 6 Li s 14 -6.811725 1 Li s + 95 2.665524 6 Li px 97 2.645734 6 Li pz + 112 -2.205232 6 Li dxx 117 -2.194842 6 Li dzz + 149 2.076321 8 H s 43 2.050069 3 H s + 9 1.958437 1 Li pz 150 -1.934182 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.535599D-01 + MO Center= -5.4D-01, -1.1D+00, -5.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.003717 4 H s 7 1.915605 1 Li px + 9 -1.878715 1 Li pz 33 1.875006 2 H s + 65 -1.782370 5 Li s 123 1.721063 7 Li s + 52 1.659032 4 H s 32 -1.608502 2 H s + 73 -1.507662 5 Li s 131 1.510235 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.578647D-01 + MO Center= -1.5D-01, 5.6D-01, -9.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.904773 1 Li s 102 -5.840012 6 Li s + 98 -4.303716 6 Li s 33 3.115401 2 H s + 53 3.033994 4 H s 43 -2.753035 3 H s + 42 2.727992 3 H s 6 2.653631 1 Li s + 150 2.565595 8 H s 10 2.241522 1 Li s + + Vector 102 Occ=0.000000D+00 E= 6.259642D-01 + MO Center= -7.9D-02, -2.1D-01, -7.5D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.418985 1 Li s 94 3.237286 6 Li s + 6 2.739734 1 Li s 131 -2.379160 7 Li s + 8 -2.363494 1 Li py 29 -2.369740 1 Li dzz + 24 -2.356016 1 Li dxx 73 -2.346531 5 Li s + 27 -2.168790 1 Li dyy 68 1.858921 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.469143D-01 + MO Center= 3.8D-01, -1.0D+00, 2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.700279 4 H s 32 3.510916 2 H s + 97 -1.138332 6 Li pz 65 0.976715 5 Li s + 95 0.964349 6 Li px 117 0.870878 6 Li dzz + 112 -0.857118 6 Li dxx 123 -0.851734 7 Li s + 33 -0.719248 2 H s 53 0.714574 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.511679D-01 + MO Center= 8.0D-02, -9.5D-01, 2.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.168310 6 Li s 14 2.745559 1 Li s + 10 2.045652 1 Li s 32 -1.780542 2 H s + 102 -1.642664 6 Li s 98 -1.511006 6 Li s + 52 -1.323538 4 H s 7 -1.282533 1 Li px + 9 -1.270239 1 Li pz 95 -1.216595 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.791103D-01 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.450249 1 Li pz 7 2.413405 1 Li px + 29 -1.438668 1 Li dzz 24 1.414758 1 Li dxx + 32 1.162070 2 H s 52 -1.153715 4 H s + 65 -1.115186 5 Li s 123 1.107777 7 Li s + 25 1.054282 1 Li dxy 28 -1.058509 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.067557D-01 + MO Center= 1.5D-01, 8.8D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.072725 1 Li s 52 1.561823 4 H s + 32 1.537229 2 H s 102 -1.346860 6 Li s + 10 -1.083353 1 Li s 7 -1.063464 1 Li px + 9 -1.032293 1 Li pz 65 -0.975822 5 Li s + 123 -0.943307 7 Li s 98 0.855826 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.094336D-01 + MO Center= 1.7D-01, 2.4D-01, 2.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.200927 7 Li s 65 1.163158 5 Li s + 112 0.597708 6 Li dxx 117 -0.600286 6 Li dzz + 73 -0.572865 5 Li s 131 0.565329 7 Li s + 146 0.558381 7 Li dzz 37 -0.551142 2 H px + 142 0.552989 7 Li dxy 83 -0.542666 5 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.196110D-01 + MO Center= 1.4D-01, 1.2D+00, 1.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.705654 4 H s 32 1.684351 2 H s + 65 -1.580440 5 Li s 123 -1.570793 7 Li s + 98 1.515861 6 Li s 10 -1.085096 1 Li s + 102 -0.905388 6 Li s 53 -0.879208 4 H s + 33 -0.871351 2 H s 73 0.728101 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.331317D-01 + MO Center= 2.1D-01, 1.6D+00, 1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.494103 4 H s 32 1.447947 2 H s + 65 0.960001 5 Li s 123 -0.923947 7 Li s + 49 -0.711185 3 H pz 47 0.700651 3 H px + 156 0.683908 8 H pz 154 -0.673504 8 H px + 87 -0.640134 5 Li dyz 142 0.620948 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.411962D-01 + MO Center= 2.0D-01, 1.2D+00, 2.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.970086 6 Li s 32 -1.555563 2 H s + 52 -1.546492 4 H s 155 0.933345 8 H py + 95 -0.870794 6 Li px 48 -0.858712 3 H py + 97 -0.842598 6 Li pz 102 -0.762644 6 Li s + 33 0.654406 2 H s 53 0.653519 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.824596D-01 + MO Center= 1.7D-01, 1.6D-01, 1.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.716936 6 Li s 102 1.230418 6 Li s + 33 1.078146 2 H s 53 1.074476 4 H s + 65 -1.055374 5 Li s 123 -1.050031 7 Li s + 115 -0.997503 6 Li dyy 69 -0.738734 5 Li s + 127 -0.734019 7 Li s 48 0.655450 3 H py + + Vector 112 Occ=0.000000D+00 E= 1.083255D+00 + MO Center= -4.4D-01, 1.7D-01, -5.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.681628 5 Li dxy 81 0.662099 5 Li dyz + 139 -0.659776 7 Li dyz 136 -0.656097 7 Li dxy + 77 -0.597438 5 Li dxx 140 0.583890 7 Li dzz + 87 -0.355486 5 Li dyz 142 0.351679 7 Li dxy + 52 -0.342024 4 H s 32 0.336972 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.094619D+00 + MO Center= -4.9D-01, 1.8D-01, -4.3D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.944092 1 Li s 78 -1.026685 5 Li dxy + 139 -1.028392 7 Li dyz 10 0.906786 1 Li s + 73 -0.773249 5 Li s 131 -0.770096 7 Li s + 69 -0.577151 5 Li s 127 -0.576826 7 Li s + 136 -0.568018 7 Li dxy 84 0.547860 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.099250D+00 + MO Center= -2.2D-01, 1.9D-01, -6.9D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.030826 5 Li dxz 137 -0.892344 7 Li dxz + 53 -0.857529 4 H s 65 0.855779 5 Li s + 33 0.802487 2 H s 78 0.783689 5 Li dxy + 123 -0.782156 7 Li s 139 -0.751246 7 Li dyz + 52 -0.557960 4 H s 85 -0.532619 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.099899D+00 + MO Center= -6.9D-01, 1.7D-01, -1.7D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.132244 6 Li s 137 0.964908 7 Li dxz + 79 0.819666 5 Li dxz 10 -0.680354 1 Li s + 102 -0.682860 6 Li s 138 -0.596315 7 Li dyy + 123 0.535735 7 Li s 143 -0.528860 7 Li dxz + 80 -0.523042 5 Li dyy 136 -0.458187 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.130667D+00 + MO Center= -3.6D-01, 4.8D-02, -4.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.136725 4 H s 32 1.117013 2 H s + 97 -0.848120 6 Li pz 95 0.822490 6 Li px + 53 -0.812500 4 H s 33 0.767622 2 H s + 82 0.702154 5 Li dzz 135 -0.686217 7 Li dxx + 117 0.580466 6 Li dzz 86 0.566750 5 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.134174D+00 + MO Center= 9.6D-02, -3.5D-01, -8.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.680827 1 Li s 10 3.040768 1 Li s + 98 -2.262344 6 Li s 65 -2.169159 5 Li s + 27 -1.481554 1 Li dyy 69 -1.483718 5 Li s + 29 -1.090119 1 Li dzz 123 -1.092737 7 Li s + 127 -1.005620 7 Li s 33 0.952303 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.134964D+00 + MO Center= -9.5D-01, -2.3D-01, 1.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.800863 7 Li s 65 -2.053545 5 Li s + 73 1.358249 5 Li s 127 1.348327 7 Li s + 131 -1.312671 7 Li s 9 -1.050188 1 Li pz + 6 -1.034377 1 Li s 145 0.990259 7 Li dyz + 139 -0.942665 7 Li dyz 7 0.872751 1 Li px + + Vector 119 Occ=0.000000D+00 E= 1.141684D+00 + MO Center= 9.9D-02, -5.7D-01, 1.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.433477 1 Li s 33 -1.857113 2 H s + 53 -1.849455 4 H s 102 -1.696159 6 Li s + 6 1.458405 1 Li s 131 1.228566 7 Li s + 94 1.197749 6 Li s 73 1.189183 5 Li s + 98 1.089112 6 Li s 14 -0.870034 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.148710D+00 + MO Center= -3.6D-01, -4.8D-01, -1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.630088 6 Li s 123 1.628472 7 Li s + 65 1.513231 5 Li s 115 -1.406971 6 Li dyy + 117 -1.097615 6 Li dzz 10 -1.061749 1 Li s + 112 -1.057048 6 Li dxx 135 -0.905182 7 Li dxx + 82 -0.845377 5 Li dzz 146 -0.821653 7 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.150058D+00 + MO Center= 1.5D-01, -4.9D-01, -4.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.311103 5 Li s 123 -1.139863 7 Li s + 53 -1.071982 4 H s 33 1.035601 2 H s + 83 -0.780713 5 Li dxx 131 0.720873 7 Li s + 73 -0.706172 5 Li s 146 0.700600 7 Li dzz + 32 0.669392 2 H s 81 0.667591 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.161876D+00 + MO Center= 4.4D-01, -1.3D+00, 4.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.802494 1 Li s 94 1.462099 6 Li s + 108 1.218338 6 Li dxz 14 -0.923884 1 Li s + 114 -0.851988 6 Li dxz 98 0.819900 6 Li s + 127 -0.803025 7 Li s 24 -0.789665 1 Li dxx + 69 -0.789400 5 Li s 29 -0.782948 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.172000D+00 + MO Center= -5.4D-01, -1.3D+00, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.719298 6 Li s 98 -1.060079 6 Li s + 19 -0.897019 1 Li dxy 22 -0.884237 1 Li dyz + 65 -0.806843 5 Li s 123 -0.810459 7 Li s + 25 0.718615 1 Li dxy 28 0.704360 1 Li dyz + 112 -0.704142 6 Li dxx 117 -0.691705 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.186481D+00 + MO Center= 6.7D-01, -1.4D+00, 6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.261197 6 Li dyz 107 1.226900 6 Li dxy + 123 1.118101 7 Li s 65 -1.106527 5 Li s + 33 1.028501 2 H s 53 -1.013665 4 H s + 73 -0.965137 5 Li s 131 0.963297 7 Li s + 69 0.738210 5 Li s 127 -0.734950 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.196521D+00 + MO Center= 2.0D-01, -1.2D+00, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.616166 6 Li s 6 -4.081744 1 Li s + 98 2.159860 6 Li s 123 -2.087977 7 Li s + 65 -2.075853 5 Li s 102 -1.775068 6 Li s + 115 -1.503338 6 Li dyy 26 -1.419397 1 Li dxz + 27 1.420891 1 Li dyy 114 1.400845 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205079D+00 + MO Center= -3.5D-01, -1.2D+00, -3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.652072 1 Li s 33 -0.937257 2 H s + 53 -0.940823 4 H s 32 0.909926 2 H s + 52 0.912749 4 H s 19 -0.894218 1 Li dxy + 22 -0.873359 1 Li dyz 98 0.764031 6 Li s + 107 0.666700 6 Li dxy 110 0.649135 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.212636D+00 + MO Center= -6.7D-01, -1.2D+00, -6.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.036428 5 Li s 123 -2.042610 7 Li s + 33 1.156039 2 H s 53 -1.147078 4 H s + 32 -1.101902 2 H s 52 1.092908 4 H s + 73 -0.983677 5 Li s 131 0.979347 7 Li s + 22 -0.848794 1 Li dyz 19 0.815890 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.251133D+00 + MO Center= -6.7D-01, -1.0D+00, -6.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.940116 6 Li s 6 -1.906813 1 Li s + 10 -1.807020 1 Li s 20 1.552834 1 Li dxz + 69 1.227605 5 Li s 127 1.231025 7 Li s + 112 -1.157282 6 Li dxx 117 -1.150566 6 Li dzz + 115 -1.124978 6 Li dyy 26 -1.068681 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.291291D+00 + MO Center= -8.7D-01, -1.1D+00, -8.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.720389 7 Li s 65 1.673060 5 Li s + 28 1.405988 1 Li dyz 25 -1.384815 1 Li dxy + 9 1.226702 1 Li pz 7 -1.192220 1 Li px + 22 -1.155380 1 Li dyz 19 1.137942 1 Li dxy + 29 0.729689 1 Li dzz 24 -0.701730 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.318114D+00 + MO Center= 2.4D-01, 2.2D+00, 2.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.005461 3 H s 148 -5.998156 8 H s + 47 2.630764 3 H px 49 2.620996 3 H pz + 154 2.624854 8 H px 156 2.614803 8 H pz + 14 1.279689 1 Li s 102 -1.283455 6 Li s + 65 -1.219631 5 Li s 123 -1.206115 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.347548D+00 + MO Center= 2.6D-01, -3.5D-01, 2.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.490224 8 H s 41 2.405106 3 H s + 14 1.873795 1 Li s 102 -1.442766 6 Li s + 47 1.100828 3 H px 49 1.095276 3 H pz + 154 1.077942 8 H px 98 -1.070956 6 Li s + 156 1.075259 8 H pz 65 0.881145 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.404252D+00 + MO Center= 3.7D-01, -1.1D+00, 3.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.880838 5 Li s 123 -2.813337 7 Li s + 83 -1.180238 5 Li dxx 146 1.165320 7 Li dzz + 86 -1.064475 5 Li dyy 144 1.043441 7 Li dyy + 88 -1.002461 5 Li dzz 141 0.981702 7 Li dxx + 106 -0.793698 6 Li dxx 111 0.765719 6 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450901D+00 + MO Center= -4.5D-01, -1.5D-01, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.199127 5 Li s 123 14.027224 7 Li s + 6 8.898588 1 Li s 94 5.684053 6 Li s + 88 -4.837526 5 Li dzz 141 -4.778357 7 Li dxx + 83 -4.738149 5 Li dxx 86 -4.743917 5 Li dyy + 144 -4.686764 7 Li dyy 146 -4.691971 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.463125D+00 + MO Center= -5.0D-01, 2.3D-01, -4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.909005 7 Li s 65 15.785780 5 Li s + 141 5.271651 7 Li dxx 144 5.245214 7 Li dyy + 86 -5.207212 5 Li dyy 88 -5.231530 5 Li dzz + 146 5.187756 7 Li dzz 83 -5.144218 5 Li dxx + 140 2.757288 7 Li dzz 77 -2.737997 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.526918D+00 + MO Center= 4.1D-01, -1.2D+00, 4.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.063683 6 Li s 6 9.666802 1 Li s + 123 -7.347697 7 Li s 65 -7.299460 5 Li s + 112 -6.611573 6 Li dxx 117 -6.605602 6 Li dzz + 115 -6.273420 6 Li dyy 27 -3.516780 1 Li dyy + 109 -3.323949 6 Li dyy 90 -3.299420 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.567306D+00 + MO Center= -4.0D-01, -1.3D+00, -3.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.233735 1 Li s 94 -11.391109 6 Li s + 24 -6.988109 1 Li dxx 29 -6.979645 1 Li dzz + 27 -6.428366 1 Li dyy 112 4.523581 6 Li dxx + 117 4.500665 6 Li dzz 123 -4.013732 7 Li s + 65 -3.959063 5 Li s 115 3.819548 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.243142D+00 + MO Center= 3.4D-01, 2.9D+00, 3.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.561383 1 Li s 131 -1.888016 7 Li s + 73 -1.877818 5 Li s 148 1.773771 8 H s + 41 1.215769 3 H s 147 -1.190750 8 H s + 42 -1.172363 3 H s 149 -1.167555 8 H s + 40 -1.054625 3 H s 43 0.772445 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.343339D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.273001 6 Li s 41 3.683891 3 H s + 148 -3.481409 8 H s 14 -3.435259 1 Li s + 42 -2.212434 3 H s 149 2.018088 8 H s + 43 1.771784 3 H s 150 -1.608770 8 H s + 40 -1.144946 3 H s 147 1.013313 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.358291D+00 + MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.805494 4 H s 32 2.785141 2 H s + 33 -2.009132 2 H s 53 -2.014691 4 H s + 51 -1.959217 4 H s 31 -1.947407 2 H s + 98 1.497985 6 Li s 50 1.151446 4 H s + 30 1.144609 2 H s 14 -0.930014 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.379786D+00 + MO Center= 1.7D-01, -1.3D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.990133 2 H s 52 -2.974990 4 H s + 31 -1.995062 2 H s 51 1.982710 4 H s + 33 -1.537767 2 H s 53 1.521509 4 H s + 30 1.170591 2 H s 50 -1.163270 4 H s + 97 -0.570052 6 Li pz 95 0.562431 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.216385D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.664677 1 Li s 148 0.622532 8 H s + 41 0.591069 3 H s 44 0.522074 3 H px + 46 0.519961 3 H pz 151 -0.521343 8 H px + 153 -0.519892 8 H pz 42 -0.432745 3 H s + 123 -0.418857 7 Li s 65 -0.415020 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.549944D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.607494 8 H px 153 -0.610004 8 H pz + 65 -0.586757 5 Li s 44 0.578342 3 H px + 46 -0.580953 3 H pz 123 0.577221 7 Li s + 131 0.403852 7 Li s 73 -0.398027 5 Li s + 69 0.383071 5 Li s 127 -0.383928 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.573503D+00 + MO Center= 3.3D-01, 2.8D+00, 3.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.012389 7 Li s 65 0.993730 5 Li s + 152 0.869206 8 H py 45 0.801385 3 H py + 102 0.538478 6 Li s 6 -0.518185 1 Li s + 155 -0.444199 8 H py 48 -0.423889 3 H py + 141 -0.403898 7 Li dxx 27 0.401685 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.735289D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.128118 2 H s 52 -1.131420 4 H s + 35 -0.784469 2 H py 55 0.786036 4 H py + 38 0.541804 2 H py 58 -0.542936 4 H py + 56 0.384376 4 H pz 34 -0.374509 2 H px + 65 0.347229 5 Li s 97 -0.343410 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.754486D+00 + MO Center= 1.6D-01, -1.1D+00, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.889637 2 H s 52 0.889628 4 H s + 94 -0.853265 6 Li s 35 -0.777602 2 H py + 55 -0.770118 4 H py 38 0.542576 2 H py + 58 0.537441 4 H py 10 -0.525202 1 Li s + 14 -0.459488 1 Li s 95 0.456839 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.802219D+00 + MO Center= -1.9D-02, -1.2D+00, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.511192 1 Li s 14 -1.237633 1 Li s + 36 -0.893022 2 H pz 102 0.867141 6 Li s + 32 -0.810834 2 H s 54 -0.769208 4 H px + 52 -0.701779 4 H s 65 0.686572 5 Li s + 39 0.668653 2 H pz 123 0.657667 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.806631D+00 + MO Center= 3.0D-01, -1.2D+00, -2.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.932265 4 H px 36 -0.809431 2 H pz + 52 0.795650 4 H s 7 -0.728815 1 Li px + 57 -0.699011 4 H px 32 -0.692173 2 H s + 9 0.652836 1 Li pz 39 0.606525 2 H pz + 29 0.375358 1 Li dzz 24 -0.369409 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.819134D+00 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646688 3 H px 46 -0.648387 3 H pz + 151 -0.621704 8 H px 153 0.623431 8 H pz + 47 -0.474746 3 H px 49 0.476113 3 H pz + 154 0.458583 8 H px 156 -0.459724 8 H pz + 52 0.330546 4 H s 32 -0.325021 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.833329D+00 + MO Center= 2.9D-01, 2.8D+00, 3.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.936027 3 H py 152 -0.879238 8 H py + 48 -0.702578 3 H py 155 0.661956 8 H py + 65 0.633520 5 Li s 123 0.619743 7 Li s + 98 0.564687 6 Li s 10 -0.435412 1 Li s + 94 -0.429657 6 Li s 102 -0.414369 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.946203D+00 + MO Center= 2.7D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.618639 6 Li s 56 0.825451 4 H pz + 34 0.771543 2 H px 59 -0.718100 4 H pz + 37 -0.670299 2 H px 14 0.564450 1 Li s + 65 -0.551956 5 Li s 98 -0.499067 6 Li s + 123 -0.499876 7 Li s 102 -0.404752 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.955708D+00 + MO Center= 7.9D-02, -1.2D+00, 2.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.853329 2 H px 123 -0.855729 7 Li s + 65 0.817074 5 Li s 56 -0.800282 4 H pz + 37 -0.762316 2 H px 59 0.715249 4 H pz + 35 -0.425393 2 H py 55 0.408927 4 H py + 38 0.383316 2 H py 58 -0.368599 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.290346D+00 + MO Center= -2.5D-01, -4.2D-01, -2.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.676706 5 Li s 123 2.657554 7 Li s + 94 2.208436 6 Li s 6 -1.989736 1 Li s + 60 -0.920207 5 Li s 118 -0.914032 7 Li s + 89 -0.731718 6 Li s 61 0.719437 5 Li s + 119 0.714887 7 Li s 88 -0.685200 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.314129D+00 + MO Center= -4.7D-01, 1.6D-01, -4.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.339881 5 Li s 123 -3.342471 7 Li s + 60 -1.143957 5 Li s 118 1.144351 7 Li s + 73 0.942341 5 Li s 131 -0.943692 7 Li s + 61 0.889599 5 Li s 88 -0.888328 5 Li dzz + 119 -0.889749 7 Li s 141 0.889096 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.352339D+00 + MO Center= -6.0D-01, -9.1D-01, -5.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.292836 1 Li s 123 1.683643 7 Li s + 65 1.660993 5 Li s 94 -1.289773 6 Li s + 14 1.205763 1 Li s 1 -1.196913 1 Li s + 2 0.970620 1 Li s 10 -0.829131 1 Li s + 27 -0.832612 1 Li dyy 24 -0.795417 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.389152D+00 + MO Center= 3.9D-01, -1.4D+00, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.486494 6 Li s 6 2.581414 1 Li s + 89 -1.311157 6 Li s 90 1.068128 6 Li s + 112 -0.920084 6 Li dxx 115 -0.919821 6 Li dyy + 117 -0.920264 6 Li dzz 1 -0.860722 1 Li s + 106 -0.861579 6 Li dxx 111 -0.861479 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.026409D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.689354 8 H s 41 1.660344 3 H s + 102 -1.320059 6 Li s 14 1.202354 1 Li s + 47 0.965892 3 H px 49 0.962110 3 H pz + 154 0.960981 8 H px 156 0.957540 8 H pz + 44 -0.832431 3 H px 46 -0.829215 3 H pz alpha - beta orbital overlaps @@ -92342,98 +144694,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.697 0.914 0.747 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.701 0.915 0.737 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 21 19 - overlap 0.874 0.870 0.703 0.954 0.937 0.898 0.511 0.795 0.626 0.777 + beta 11 13 12 14 15 16 19 18 21 19 + overlap 0.886 0.874 0.726 0.958 0.940 0.898 0.523 0.807 0.607 0.734 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 22 23 26 27 25 28 30 29 - overlap 0.607 0.660 0.892 0.698 0.684 0.772 0.536 0.816 0.854 0.940 + beta 21 25 22 23 26 27 24 28 30 29 + overlap 0.608 0.657 0.893 0.666 0.691 0.766 0.486 0.812 0.835 0.949 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 35 38 37 39 - overlap 0.922 0.956 0.896 0.947 0.677 0.938 0.632 0.714 0.969 0.773 + overlap 0.929 0.949 0.897 0.948 0.662 0.921 0.656 0.799 0.959 0.794 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 44 45 47 46 48 49 51 - overlap 0.974 0.781 0.947 0.798 0.883 0.848 0.639 0.672 0.800 0.959 + beta 41 43 42 44 45 47 46 48 51 49 + overlap 0.972 0.795 0.945 0.823 0.886 0.868 0.636 0.659 0.951 0.783 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 54 55 59 58 56 57 60 - overlap 0.626 0.901 0.721 0.876 0.899 0.707 0.847 0.711 0.885 0.932 + beta 53 50 52 54 55 59 58 56 57 60 + overlap 0.649 0.900 0.713 0.888 0.899 0.701 0.689 0.708 0.714 0.927 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.948 0.980 0.928 0.975 0.984 0.988 0.971 0.974 0.836 0.872 + overlap 0.921 0.981 0.908 0.976 0.980 0.983 0.972 0.975 0.775 0.816 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 79 77 78 80 - overlap 0.954 0.992 0.986 0.994 0.934 0.949 0.789 0.968 0.837 0.821 + overlap 0.950 0.993 0.986 0.994 0.935 0.953 0.818 0.970 0.864 0.854 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 84 85 83 86 88 87 89 90 - overlap 0.854 0.812 0.639 0.945 0.658 0.866 0.759 0.850 0.788 0.965 + beta 82 81 83 85 86 83 88 87 89 90 + overlap 0.820 0.851 0.587 0.946 0.773 0.592 0.896 0.898 0.865 0.965 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 101 - overlap 0.954 0.852 0.883 0.779 0.994 0.987 0.996 0.996 0.994 0.994 + beta 91 92 94 93 95 96 97 98 99 101 + overlap 0.964 0.796 0.980 0.797 0.993 0.990 0.997 0.996 0.994 0.993 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 104 103 105 106 107 108 109 110 - overlap 0.996 0.998 0.849 0.846 0.992 0.998 0.992 0.997 0.995 0.998 + beta 100 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.998 0.997 0.998 0.994 0.998 0.992 0.996 0.996 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 122 118 119 116 122 - overlap 0.997 0.841 0.880 0.824 0.697 0.612 0.814 0.743 0.612 0.634 + beta 111 112 113 114 115 122 118 119 121 122 + overlap 0.997 0.830 0.909 0.824 0.720 0.693 0.781 0.805 0.566 0.599 alpha 121 122 123 124 125 126 127 128 129 130 beta 116 123 123 124 125 127 126 128 130 129 - overlap 0.721 0.653 0.650 0.902 0.866 0.979 0.936 0.976 0.991 0.994 + overlap 0.738 0.606 0.719 0.884 0.852 0.989 0.939 0.978 0.985 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.987 0.997 0.986 0.998 0.947 0.958 0.998 0.996 0.997 1.000 + overlap 0.981 0.997 0.983 0.998 0.949 0.963 0.999 0.996 0.997 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 1.000 0.999 0.998 0.998 0.933 0.968 0.963 1.000 0.999 + overlap 1.000 1.000 1.000 0.999 0.999 0.862 0.923 0.929 1.000 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.987 0.985 1.000 + overlap 0.999 0.998 1.000 0.986 0.985 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7548 (Exact = 0.7500) center of mass -------------- - x = -0.32423013 y = -0.85570816 z = -0.32556338 + x = -0.32833755 y = -0.86544864 z = -0.32908570 moments of inertia (a.u.) ------------------ - 425.371623486015 10.212497047193 133.764974757871 - 10.212497047193 530.202047377252 11.296384564419 - 133.764974757871 11.296384564419 420.699426368886 + 427.084798465929 10.194444438249 133.681300660848 + 10.194444438249 535.159070148792 11.299290934659 + 133.681300660848 11.299290934659 422.799337509489 Multipole analysis of the density --------------------------------- @@ -92442,20 +144794,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.467538 3.261942 0.638555 -3.432959 - 1 0 1 0 -0.624827 3.755467 3.870161 -8.250455 - 1 0 0 1 0.453263 3.243387 0.651789 -3.441913 + 1 1 0 0 0.500681 3.315254 0.662269 -3.476842 + 1 0 1 0 -0.670155 3.808909 3.875457 -8.354521 + 1 0 0 1 0.475847 3.279709 0.675683 -3.479545 - 2 2 0 0 -0.720747 -68.950844 -51.727950 119.958047 - 2 1 1 0 0.170062 -0.848213 -1.084023 2.102298 - 2 1 0 1 -11.597892 22.960764 25.735410 -60.294066 - 2 0 2 0 -10.323278 -67.471623 -61.139294 118.287639 - 2 0 1 1 0.073771 -0.714228 -1.000257 1.788257 - 2 0 0 2 -0.342100 -69.844130 -52.662200 122.164230 + 2 2 0 0 -0.699410 -69.715494 -52.126838 121.142921 + 2 1 1 0 -0.012060 -1.150657 -1.293933 2.432530 + 2 1 0 1 -11.565515 22.916281 25.717898 -60.199694 + 2 0 2 0 -10.160144 -67.198673 -60.762099 117.800629 + 2 0 1 1 -0.106059 -1.001487 -1.198033 2.093461 + 2 0 0 2 -0.325803 -70.493473 -53.042537 123.210207 Line search: - step= 1.00 grad=-7.9D-04 hess= 3.3D-04 energy= -29.702654 mode=downhill - new step= 1.19 predicted energy= -29.702666 + step= 1.00 grad=-1.8D-03 hess= 7.5D-04 energy= -29.702870 mode=downhill + new step= 1.18 predicted energy= -29.702893 -------- Step 21 @@ -92469,14 +144821,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.07210401 -1.40997886 -1.06377960 - 2 h 1.0000 -0.97671305 -1.29122972 1.33193760 - 3 h 1.0000 0.00646326 2.92008766 0.02028315 - 4 h 1.0000 1.32032895 -1.27932253 -1.00522233 - 5 li 3.0000 1.46623074 0.19940767 -2.42310401 - 6 li 3.0000 1.07638224 -1.49970518 1.05241124 - 7 li 3.0000 -2.39709640 0.17952369 1.50394831 - 8 h 1.0000 0.60125477 2.89140939 0.61248511 + 1 li 3.0000 -1.05958544 -1.43350224 -1.05021238 + 2 h 1.0000 -0.98892042 -1.27030584 1.32525138 + 3 h 1.0000 0.02517955 2.91500984 0.03826234 + 4 h 1.0000 1.31043024 -1.25699251 -1.02191306 + 5 li 3.0000 1.45214600 0.19068127 -2.45037973 + 6 li 3.0000 1.09681070 -1.48475520 1.07282767 + 7 li 3.0000 -2.42718816 0.17118825 1.48801290 + 8 h 1.0000 0.61587404 2.87886853 0.62711036 Atomic Mass ----------- @@ -92485,13 +144837,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 17.0487608597 + Effective nuclear repulsion energy (a.u.) 17.0142972541 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.4552285935 -8.2227897738 -3.4621455432 + -3.4976698381 -8.3196768984 -3.4970203366 NWChem DFT Module @@ -92525,9 +144877,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -92551,7 +144903,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -92563,1954 +144915,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1562.5 - Time prior to 1st pass: 1562.5 + Time after variat. SCF: 107.9 + Time prior to 1st pass: 107.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7026593338 -4.68D+01 1.37D-04 2.74D-06 1566.6 - 4.56D-05 2.05D-06 - d= 0,ls=0.0,diis 2 -29.7026635627 -4.23D-06 4.13D-05 6.07D-07 1570.4 - 1.44D-05 5.74D-07 - d= 0,ls=0.0,diis 3 -29.7026641798 -6.17D-07 1.88D-05 1.51D-07 1574.3 - 4.17D-06 1.31D-07 - d= 0,ls=0.0,diis 4 -29.7026643463 -1.67D-07 1.77D-05 1.55D-08 1578.4 - 2.05D-06 8.04D-09 - d= 0,ls=0.0,diis 5 -29.7026643310 1.53D-08 8.49D-06 2.37D-08 1582.4 - 9.94D-07 9.61D-09 + d= 0,ls=0.0,diis 1 -29.7028811680 -4.67D+01 1.62D-04 4.73D-06 108.1 + 6.09D-05 3.93D-06 + d= 0,ls=0.0,diis 2 -29.7028879481 -6.78D-06 4.75D-05 9.99D-07 108.4 + 1.77D-05 9.41D-07 + d= 0,ls=0.0,diis 3 -29.7028888925 -9.44D-07 2.63D-05 2.71D-07 108.6 + 5.50D-06 2.41D-07 + d= 0,ls=0.0,diis 4 -29.7028891831 -2.91D-07 2.27D-05 3.10D-08 108.8 + 2.51D-06 1.48D-08 + d= 0,ls=0.0,diis 5 -29.7028891469 3.61D-08 1.20D-05 4.85D-08 109.1 + 1.34D-06 1.99D-08 + d= 0,ls=0.0,diis 6 -29.7028892601 -1.13D-07 3.64D-06 2.79D-09 109.3 + 7.61D-07 1.36D-09 - Total DFT energy = -29.702664330965 - One electron energy = -72.818673318988 - Coulomb energy = 31.900570610769 - Exchange-Corr. energy = -5.833322482402 - Nuclear repulsion energy = 17.048760859656 + Total DFT energy = -29.702889260081 + One electron energy = -72.750896839512 + Coulomb energy = 31.867158972260 + Exchange-Corr. energy = -5.833448646882 + Nuclear repulsion energy = 17.014297254054 - Numeric. integr. density = 15.000003142091 + Numeric. integr. density = 15.000001209421 - Total iterative time = 19.9s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.784029D+00 - MO Center= 1.5D+00, 2.0D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782927D+00 + MO Center= 1.5D+00, 1.9D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587272 5 Li s 61 0.435879 5 Li s + 60 0.587305 5 Li s 61 0.435974 5 Li s + 65 0.091216 5 Li s 131 0.040985 7 Li s + 83 -0.036479 5 Li dxx 86 -0.036200 5 Li dyy + 88 -0.036219 5 Li dzz 73 -0.029107 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783946D+00 - MO Center= -2.4D+00, 1.8D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.782780D+00 + MO Center= -2.4D+00, 1.7D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587267 7 Li s 119 0.435896 7 Li s + 118 0.587312 7 Li s 119 0.435964 7 Li s + 123 0.091259 7 Li s 73 0.041487 5 Li s + 146 -0.036555 7 Li dzz 141 -0.036186 7 Li dxx + 144 -0.036171 7 Li dyy 131 -0.029915 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.765179D+00 + Vector 3 Occ=1.000000D+00 E=-1.768637D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587206 6 Li s 90 0.434946 6 Li s + 89 0.587321 6 Li s 90 0.435062 6 Li s + 94 0.089087 6 Li s 112 -0.040177 6 Li dxx + 117 -0.040058 6 Li dzz 115 -0.036402 6 Li dyy + 98 0.029088 6 Li s 14 -0.026572 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760343D+00 + Vector 4 Occ=1.000000D+00 E=-1.759220D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587980 1 Li s 2 0.431882 1 Li s + 1 0.588052 1 Li s 2 0.431924 1 Li s + 6 0.105431 1 Li s 24 -0.046613 1 Li dxx + 29 -0.046599 1 Li dzz 10 0.044263 1 Li s + 27 -0.044225 1 Li dyy 14 -0.035210 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.758072D-01 - MO Center= 3.0D-01, 2.9D+00, 3.1D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.758592D-01 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.245917 8 H s 41 0.244127 3 H s - 42 0.200809 3 H s 149 0.188061 8 H s - 40 0.181548 3 H s 147 0.181405 8 H s + 148 0.246015 8 H s 41 0.244452 3 H s + 42 0.198981 3 H s 149 0.188535 8 H s + 40 0.181937 3 H s 147 0.181871 8 H s + 14 -0.156040 1 Li s 73 0.091133 5 Li s + 131 0.091218 7 Li s 43 -0.039003 3 H s - Vector 6 Occ=1.000000D+00 E=-2.888549D-01 - MO Center= 8.4D-02, -1.2D+00, 7.7D-02, r^2= 4.0D+00 + Vector 6 Occ=1.000000D+00 E=-2.887624D-01 + MO Center= 8.5D-02, -1.1D+00, 6.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231265 2 H s 52 0.231654 4 H s - 94 0.231401 6 Li s 6 0.192411 1 Li s - 31 0.166260 2 H s 51 0.166331 4 H s + 52 0.235000 4 H s 94 0.234373 6 Li s + 32 0.232529 2 H s 6 0.192116 1 Li s + 51 0.166933 4 H s 31 0.165713 2 H s + 65 0.125150 5 Li s 123 0.124658 7 Li s + 50 0.112015 4 H s 30 0.111221 2 H s - Vector 7 Occ=1.000000D+00 E=-2.614218D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.612311D-01 + MO Center= 1.0D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.285664 2 H s 52 -0.285771 4 H s - 31 0.188017 2 H s 51 -0.187932 4 H s - 65 -0.157573 5 Li s 123 0.157697 7 Li s + 32 0.288263 2 H s 52 -0.287363 4 H s + 31 0.188489 2 H s 51 -0.187496 4 H s + 123 0.157234 7 Li s 65 -0.156060 5 Li s + 30 0.123793 2 H s 50 -0.123105 4 H s + 97 0.059102 6 Li pz 61 0.058311 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.683815D-01 - MO Center= -1.3D+00, 1.7D-02, -1.3D+00, r^2= 8.1D+00 + Vector 8 Occ=1.000000D+00 E=-1.674527D-01 + MO Center= -1.3D+00, -3.2D-03, -1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.529403 1 Li s 102 -0.472519 6 Li s - 10 0.459834 1 Li s 6 0.210040 1 Li s - 65 0.209992 5 Li s 123 0.209693 7 Li s - 98 -0.185355 6 Li s + 14 0.522079 1 Li s 102 -0.468782 6 Li s + 10 0.461624 1 Li s 123 0.212627 7 Li s + 65 0.210778 5 Li s 6 0.203250 1 Li s + 98 -0.187284 6 Li s 66 -0.145292 5 Li px + 126 -0.144645 7 Li pz 94 -0.140793 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.430999D-01 - MO Center= -1.0D+00, 6.5D-01, -1.1D+00, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.424352D-01 + MO Center= -1.1D+00, 6.4D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.476458 5 Li s 131 -0.476947 7 Li s - 69 0.402074 5 Li s 127 -0.400576 7 Li s - 65 0.316355 5 Li s 123 -0.314754 7 Li s + 73 0.484863 5 Li s 131 -0.485950 7 Li s + 69 0.403286 5 Li s 127 -0.398693 7 Li s + 65 0.315651 5 Li s 123 -0.313639 7 Li s + 124 0.140490 7 Li px 53 -0.139263 4 H s + 68 -0.139220 5 Li pz 33 0.137623 2 H s - Vector 10 Occ=0.000000D+00 E=-1.313131D-01 - MO Center= 4.9D-01, 2.5D-01, 5.0D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.309073D-01 + MO Center= 5.2D-01, 2.2D-01, 5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.769943 6 Li s 14 -0.354533 1 Li s - 127 0.320515 7 Li s 69 0.318642 5 Li s - 6 -0.265518 1 Li s 94 0.194380 6 Li s - 130 0.190384 7 Li pz 43 -0.189235 3 H s - 70 0.189625 5 Li px 123 0.174407 7 Li s + 102 0.792326 6 Li s 14 -0.330054 1 Li s + 69 0.320163 5 Li s 127 0.320908 7 Li s + 6 -0.259645 1 Li s 94 0.209298 6 Li s + 43 -0.187048 3 H s 70 0.187094 5 Li px + 130 0.185578 7 Li pz 123 0.171207 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.202556D-01 - MO Center= -4.5D-01, -2.4D+00, -4.6D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.202268D-01 + MO Center= -3.5D-01, -2.5D+00, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.947947 1 Li s 73 -0.907089 5 Li s - 131 -0.909392 7 Li s 98 0.306210 6 Li s - 16 0.244779 1 Li py 102 0.221437 6 Li s - 12 -0.204267 1 Li py 15 0.195055 1 Li px - 17 0.193734 1 Li pz 10 0.176631 1 Li s + 14 1.962572 1 Li s 131 -0.969492 7 Li s + 73 -0.955489 5 Li s 98 0.315377 6 Li s + 102 0.312800 6 Li s 16 0.260580 1 Li py + 10 0.212685 1 Li s 12 -0.198723 1 Li py + 17 0.185591 1 Li pz 15 0.183739 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.131521D-01 - MO Center= 2.9D-01, 1.5D-01, 3.7D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.128644D-01 + MO Center= 7.9D-01, -5.1D-01, 7.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.324182 7 Li s 73 1.259832 5 Li s - 53 -0.399403 4 H s 33 0.375568 2 H s - 130 -0.352831 7 Li pz 15 -0.342999 1 Li px - 70 0.338562 5 Li px 17 0.327941 1 Li pz - 127 -0.260142 7 Li s 69 0.246326 5 Li s + 102 2.232377 6 Li s 14 -1.020135 1 Li s + 131 -0.592525 7 Li s 73 -0.589386 5 Li s + 10 0.317065 1 Li s 98 0.303841 6 Li s + 103 -0.281971 6 Li px 105 -0.276789 6 Li pz + 94 0.259556 6 Li s 99 0.259539 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.129858D-01 - MO Center= 9.3D-01, -5.1D-01, 8.3D-01, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.126320D-01 + MO Center= 3.3D-01, 1.3D-01, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.334275 6 Li s 14 -0.929452 1 Li s - 73 -0.728609 5 Li s 131 -0.609987 7 Li s - 98 0.347382 6 Li s 10 0.324684 1 Li s - 103 -0.293172 6 Li px 105 -0.291201 6 Li pz - 33 -0.271120 2 H s 101 0.258961 6 Li pz + 73 1.345354 5 Li s 131 -1.338089 7 Li s + 33 0.403009 2 H s 53 -0.403050 4 H s + 17 0.353379 1 Li pz 15 -0.350881 1 Li px + 70 0.343945 5 Li px 130 -0.342374 7 Li pz + 69 0.253678 5 Li s 127 -0.252694 7 Li s - Vector 14 Occ=0.000000D+00 E=-9.615556D-02 - MO Center= 7.7D-01, -3.2D-01, 7.5D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.608146D-02 + MO Center= 7.4D-01, -3.0D-01, 7.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.060151 1 Li s 102 -2.291205 6 Li s - 150 -1.005932 8 H s 43 0.878215 3 H s - 104 -0.508660 6 Li py 100 -0.494209 6 Li py - 73 -0.462621 5 Li s 15 0.448027 1 Li px - 131 -0.446132 7 Li s 17 0.439374 1 Li pz + 14 2.933336 1 Li s 102 -2.316935 6 Li s + 150 -0.974842 8 H s 43 0.853165 3 H s + 104 -0.511397 6 Li py 100 -0.493707 6 Li py + 15 0.433152 1 Li px 17 0.426781 1 Li pz + 73 -0.386249 5 Li s 131 -0.381028 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.244052D-02 - MO Center= -4.3D-01, -1.2D+00, -4.4D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.221287D-02 + MO Center= -4.2D-01, -1.2D+00, -4.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.543937 7 Li s 73 0.531036 5 Li s - 71 -0.425837 5 Li py 129 0.427501 7 Li py - 75 -0.288798 5 Li py 133 0.288738 7 Li py - 33 0.283353 2 H s 53 -0.281835 4 H s - 72 -0.282475 5 Li pz 127 0.281374 7 Li s + 131 -0.527570 7 Li s 73 0.512074 5 Li s + 71 -0.427882 5 Li py 129 0.423753 7 Li py + 75 -0.287199 5 Li py 133 0.285348 7 Li py + 53 -0.281966 4 H s 33 0.278795 2 H s + 127 0.277604 7 Li s 69 -0.270310 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.621724D-02 - MO Center= 1.4D-02, 1.6D+00, 3.9D-02, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-8.600765D-02 + MO Center= 3.7D-02, 1.6D+00, 6.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.655842 1 Li s 73 -1.122008 5 Li s - 131 -1.120649 7 Li s 150 -0.808898 8 H s - 10 -0.652353 1 Li s 69 0.622695 5 Li s - 127 0.622981 7 Li s 16 0.555869 1 Li py - 43 0.558398 3 H s 129 -0.468032 7 Li py + 14 1.590529 1 Li s 73 -1.069963 5 Li s + 131 -1.058980 7 Li s 150 -0.825610 8 H s + 10 -0.693232 1 Li s 69 0.624487 5 Li s + 127 0.619482 7 Li s 43 0.570278 3 H s + 16 0.561449 1 Li py 71 -0.456167 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.838236D-02 - MO Center= -6.4D-01, -7.1D-01, -6.4D-01, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.815400D-02 + MO Center= -5.7D-01, -7.3D-01, -5.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.743978 1 Li s 73 -1.844952 5 Li s - 131 -1.847446 7 Li s 33 -1.113561 2 H s - 53 -1.116797 4 H s 69 0.737975 5 Li s - 127 0.740790 7 Li s 10 0.722726 1 Li s - 128 0.613453 7 Li px 72 0.609068 5 Li pz + 14 3.579956 1 Li s 73 -1.769023 5 Li s + 131 -1.750304 7 Li s 53 -1.123803 4 H s + 33 -1.117028 2 H s 69 0.754800 5 Li s + 127 0.750515 7 Li s 10 0.666607 1 Li s + 72 0.626007 5 Li pz 128 0.627152 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.403939D-02 - MO Center= 5.2D-01, -5.9D-01, 5.5D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.390921D-02 + MO Center= 5.3D-01, -6.5D-01, 6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.425383 2 H s 53 -1.431407 4 H s - 69 0.720449 5 Li s 127 -0.717922 7 Li s - 72 0.685911 5 Li pz 101 -0.680060 6 Li pz - 128 -0.673037 7 Li px 99 0.664578 6 Li px - 103 0.551248 6 Li px 105 -0.520796 6 Li pz + 53 -1.419639 4 H s 33 1.389524 2 H s + 101 -0.703134 6 Li pz 69 0.697195 5 Li s + 99 0.674745 6 Li px 127 -0.671562 7 Li s + 72 0.660527 5 Li pz 128 -0.637901 7 Li px + 103 0.622370 6 Li px 105 -0.547837 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.366874D-02 - MO Center= -7.9D-01, -1.5D+00, -8.4D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.349434D-02 + MO Center= -5.5D-01, -1.5D+00, -6.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.211393 1 Li s 102 -5.187805 6 Li s - 131 -3.006267 7 Li s 73 -2.990802 5 Li s - 98 1.188177 6 Li s 15 0.846666 1 Li px - 17 0.842827 1 Li pz 105 0.825524 6 Li pz - 103 0.815685 6 Li px 10 -0.780401 1 Li s + 14 11.211484 1 Li s 102 -5.229598 6 Li s + 131 -3.029780 7 Li s 73 -2.995483 5 Li s + 98 1.224981 6 Li s 15 0.832244 1 Li px + 17 0.834761 1 Li pz 105 0.835542 6 Li pz + 103 0.788638 6 Li px 10 -0.730026 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.083740D-02 - MO Center= -1.1D+00, 7.7D-01, -1.1D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.062136D-02 + MO Center= -1.3D+00, 7.5D-01, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.521829 6 Li s 73 -3.067425 5 Li s - 131 -3.054544 7 Li s 104 1.129082 6 Li py - 98 1.104352 6 Li s 43 -1.029733 3 H s - 150 0.963062 8 H s 14 -0.778860 1 Li s - 103 -0.721983 6 Li px 105 -0.718609 6 Li pz + 102 5.264239 6 Li s 73 -3.072263 5 Li s + 131 -3.044410 7 Li s 104 1.066540 6 Li py + 43 -1.010759 3 H s 98 1.004034 6 Li s + 150 0.956093 8 H s 103 -0.718572 6 Li px + 105 -0.718387 6 Li pz 76 -0.632319 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.641716D-02 - MO Center= -4.1D-01, -1.8D+00, -4.1D-01, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.623075D-02 + MO Center= -2.6D-01, -1.8D+00, -3.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.372722 1 Li s 102 -3.827477 6 Li s - 10 1.288821 1 Li s 16 1.113008 1 Li py - 104 -1.056577 6 Li py 73 -0.931529 5 Li s - 131 -0.935640 7 Li s 74 0.779606 5 Li px - 134 0.774372 7 Li pz 150 -0.704567 8 H s + 102 4.027614 6 Li s 14 -3.626597 1 Li s + 10 -1.231733 1 Li s 104 1.090295 6 Li py + 16 -1.032963 1 Li py 74 -0.738775 5 Li px + 150 0.708976 8 H s 134 -0.691647 7 Li pz + 43 -0.585804 3 H s 70 -0.575213 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.577080D-02 - MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 4.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.545686D-02 + MO Center= -1.8D+00, 1.9D+00, -1.7D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.782083 7 Li s 73 1.757791 5 Li s - 69 -1.437831 5 Li s 127 1.432488 7 Li s - 74 -0.782809 5 Li px 134 0.782164 7 Li pz - 75 0.496148 5 Li py 133 -0.498428 7 Li py - 71 0.463905 5 Li py 129 -0.463591 7 Li py + 131 -1.881131 7 Li s 73 1.791857 5 Li s + 69 -1.467616 5 Li s 127 1.460080 7 Li s + 134 0.816415 7 Li pz 74 -0.771883 5 Li px + 75 0.482735 5 Li py 71 0.471398 5 Li py + 133 -0.468326 7 Li py 129 -0.452990 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.302267D-02 - MO Center= 5.5D-01, 6.0D-01, 5.7D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.295171D-02 + MO Center= 5.1D-01, 6.5D-01, 5.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.517215 6 Li pz 103 -1.497122 6 Li px - 17 -1.412573 1 Li pz 15 1.390185 1 Li px - 132 -1.126044 7 Li px 76 1.119921 5 Li pz - 74 0.969090 5 Li px 134 -0.970600 7 Li pz - 101 0.812550 6 Li pz 99 -0.802599 6 Li px + 105 1.476781 6 Li pz 103 -1.451006 6 Li px + 17 -1.349733 1 Li pz 15 1.337881 1 Li px + 132 -1.172286 7 Li px 76 1.152995 5 Li pz + 131 -0.992047 7 Li s 73 0.942159 5 Li s + 74 0.894910 5 Li px 134 -0.878811 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.131237D-02 - MO Center= 3.0D-02, 1.1D+00, 3.8D-02, r^2= 5.8D+01 + Vector 24 Occ=0.000000D+00 E=-6.096618D-02 + MO Center= -6.7D-03, 1.1D+00, 1.0D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.206586 1 Li s 73 -7.130249 5 Li s - 131 -7.133195 7 Li s 10 4.314961 1 Li s - 76 -1.776556 5 Li pz 132 -1.770575 7 Li px - 127 -1.613847 7 Li s 69 -1.605134 5 Li s - 134 1.482294 7 Li pz 74 1.463342 5 Li px + 14 13.716243 1 Li s 73 -6.901956 5 Li s + 131 -6.889127 7 Li s 10 4.388507 1 Li s + 76 -1.757047 5 Li pz 132 -1.739262 7 Li px + 127 -1.620474 7 Li s 69 -1.610545 5 Li s + 134 1.431907 7 Li pz 74 1.414523 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.814521D-02 - MO Center= 1.5D+00, -1.4D+00, 1.5D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.819198D-02 + MO Center= 1.3D+00, -1.5D+00, 1.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.096718 1 Li s 73 -3.516734 5 Li s - 131 -3.495830 7 Li s 98 -2.446250 6 Li s - 102 -1.974759 6 Li s 103 1.153341 6 Li px - 105 1.136234 6 Li pz 16 1.038348 1 Li py - 53 0.948588 4 H s 33 0.943478 2 H s + 14 8.534802 1 Li s 73 -3.964753 5 Li s + 131 -3.950717 7 Li s 98 -2.334549 6 Li s + 16 1.170329 1 Li py 53 1.008634 4 H s + 33 0.999437 2 H s 103 0.923550 6 Li px + 105 0.891227 6 Li pz 99 0.825471 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.512981D-02 + Vector 26 Occ=0.000000D+00 E=-5.482783D-02 MO Center= -9.6D-01, -2.4D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.780864 1 Li px 131 3.206526 7 Li s - 17 -3.133924 1 Li pz 102 -2.569981 6 Li s - 105 1.909889 6 Li pz 73 -1.588606 5 Li s - 103 -1.087970 6 Li px 76 1.025821 5 Li pz - 14 0.936745 1 Li s 132 -0.757290 7 Li px + 15 3.966227 1 Li px 131 3.803267 7 Li s + 17 -3.163099 1 Li pz 102 -3.098701 6 Li s + 105 1.956543 6 Li pz 73 -1.904293 5 Li s + 14 1.183371 1 Li s 76 0.964928 5 Li pz + 103 -0.946706 6 Li px 132 -0.649037 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.487790D-02 - MO Center= -1.1D+00, -2.0D-01, -9.6D-01, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.464200D-02 + MO Center= -1.0D+00, -2.2D-01, -8.6D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.388410 6 Li s 14 -8.750288 1 Li s - 73 -7.516570 5 Li s 131 -6.977835 7 Li s - 103 -3.849803 6 Li px 17 -3.525949 1 Li pz - 105 -3.439305 6 Li pz 15 -2.776538 1 Li px - 16 2.357929 1 Li py 43 -2.244840 3 H s + 102 23.097131 6 Li s 14 -8.865094 1 Li s + 73 -7.435858 5 Li s 131 -6.652328 7 Li s + 103 -3.895864 6 Li px 17 -3.621355 1 Li pz + 105 -3.432356 6 Li pz 15 -2.684720 1 Li px + 16 2.289198 1 Li py 98 2.265771 6 Li s - Vector 28 Occ=0.000000D+00 E=-5.010557D-02 - MO Center= 6.3D-01, -1.8D+00, 6.1D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.013048D-02 + MO Center= 5.3D-01, -1.6D+00, 5.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.171301 6 Li s 104 1.526703 6 Li py - 131 -1.503977 7 Li s 16 1.482649 1 Li py - 73 -1.447279 5 Li s 75 -0.947989 5 Li py - 133 -0.935620 7 Li py 103 -0.846970 6 Li px - 105 -0.834054 6 Li pz 150 -0.820263 8 H s + 102 1.942691 6 Li s 104 1.398674 6 Li py + 16 1.290083 1 Li py 75 -1.004602 5 Li py + 133 -0.989535 7 Li py 150 -0.849594 8 H s + 131 -0.822544 7 Li s 15 -0.744911 1 Li px + 73 -0.716391 5 Li s 17 -0.666912 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.666266D-02 - MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.636509D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.113235 1 Li s 131 -8.937382 7 Li s - 73 -8.837382 5 Li s 16 3.557803 1 Li py - 102 3.394065 6 Li s 15 2.665054 1 Li px - 17 2.649655 1 Li pz 132 -2.054838 7 Li px - 76 -2.026664 5 Li pz 104 1.065904 6 Li py + 14 14.976296 1 Li s 131 -8.538028 7 Li s + 73 -8.420255 5 Li s 16 3.583527 1 Li py + 102 2.709023 6 Li s 15 2.635098 1 Li px + 17 2.620721 1 Li pz 132 -1.993306 7 Li px + 76 -1.955418 5 Li pz 33 -1.064183 2 H s - Vector 30 Occ=0.000000D+00 E=-4.633727D-02 - MO Center= -2.7D-01, -1.2D+00, -2.4D-01, r^2= 7.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.591419D-02 + MO Center= -2.4D-01, -1.2D+00, -2.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.908211 5 Li s 131 -1.697746 7 Li s - 134 1.283211 7 Li pz 74 -1.272252 5 Li px - 76 1.248611 5 Li pz 132 -1.168149 7 Li px - 133 -1.056813 7 Li py 75 1.035622 5 Li py - 127 0.633761 7 Li s 69 -0.617072 5 Li s + 133 1.181595 7 Li py 75 -1.166974 5 Li py + 76 -1.147273 5 Li pz 74 1.063477 5 Li px + 134 -1.065802 7 Li pz 132 1.058916 7 Li px + 73 -0.978303 5 Li s 17 0.919386 1 Li pz + 15 -0.827860 1 Li px 131 0.691035 7 Li s - Vector 31 Occ=0.000000D+00 E=-4.008295D-02 - MO Center= -4.3D-01, -1.2D+00, -4.3D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.983598D-02 + MO Center= -4.2D-01, -1.2D+00, -4.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.561686 7 Li s 73 24.252916 5 Li s - 17 8.021281 1 Li pz 15 -7.903346 1 Li px - 134 4.300632 7 Li pz 74 -4.218673 5 Li px - 133 3.626147 7 Li py 75 -3.607434 5 Li py - 69 2.987571 5 Li s 127 -2.997798 7 Li s + 131 -24.240021 7 Li s 73 24.048495 5 Li s + 17 7.950384 1 Li pz 15 -7.811912 1 Li px + 134 4.212594 7 Li pz 74 -4.143079 5 Li px + 75 -3.575675 5 Li py 133 3.578613 7 Li py + 69 3.057828 5 Li s 127 -3.063808 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.794136D-02 - MO Center= 5.0D-01, -9.8D-01, 4.9D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.729013D-02 + MO Center= 5.4D-01, -1.0D+00, 5.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.014128 1 Li s 73 -20.858445 5 Li s - 131 -20.484711 7 Li s 102 20.102830 6 Li s - 76 -3.663192 5 Li pz 132 -3.594725 7 Li px - 75 3.185540 5 Li py 104 3.100753 6 Li py - 133 3.099404 7 Li py 103 -2.954845 6 Li px + 14 23.136449 1 Li s 73 -20.468847 5 Li s + 131 -20.371499 7 Li s 102 18.475293 6 Li s + 76 -3.679884 5 Li pz 132 -3.639323 7 Li px + 75 3.094365 5 Li py 104 3.057723 6 Li py + 133 3.048194 7 Li py 134 2.836310 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.326680D-02 - MO Center= -9.2D-01, -5.9D-01, -9.1D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.277074D-02 + MO Center= -9.2D-01, -5.6D-01, -9.2D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.510269 1 Li s 102 -21.104238 6 Li s - 131 -11.253850 7 Li s 73 -11.124500 5 Li s - 16 6.257238 1 Li py 74 4.097268 5 Li px - 134 4.098745 7 Li pz 15 3.383487 1 Li px - 17 3.383845 1 Li pz 104 -2.686318 6 Li py + 14 43.241716 1 Li s 102 -19.678251 6 Li s + 131 -11.290907 7 Li s 73 -11.217925 5 Li s + 16 6.262048 1 Li py 74 4.048674 5 Li px + 134 4.028644 7 Li pz 15 3.077558 1 Li px + 17 3.052401 1 Li pz 104 -2.572492 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.091834D-02 - MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.108225D-02 + MO Center= 1.5D+00, -1.7D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.504892 6 Li pz 103 4.451595 6 Li px - 73 -2.478887 5 Li s 74 -2.474135 5 Li px - 134 2.477735 7 Li pz 131 2.423343 7 Li s - 17 1.789621 1 Li pz 15 -1.737713 1 Li px - 132 1.537561 7 Li px 76 -1.487238 5 Li pz + 105 -4.302547 6 Li pz 103 4.265111 6 Li px + 134 2.557939 7 Li pz 74 -2.527706 5 Li px + 73 -1.876074 5 Li s 17 1.803931 1 Li pz + 15 -1.692305 1 Li px 131 1.649181 7 Li s + 99 -1.332169 6 Li px 101 1.337938 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.842940D-02 - MO Center= -9.3D-01, -6.9D-01, -9.3D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.764943D-02 + MO Center= -9.8D-01, -6.9D-01, -1.0D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.774615 1 Li s 102 -17.014348 6 Li s - 73 -7.562794 5 Li s 131 -6.520770 7 Li s - 15 6.199394 1 Li px 17 5.898637 1 Li pz - 10 -4.013185 1 Li s 103 3.699586 6 Li px - 105 3.546299 6 Li pz 104 2.466854 6 Li py + 14 31.176837 1 Li s 102 -16.944913 6 Li s + 73 -7.873549 5 Li s 15 6.242978 1 Li px + 17 5.699221 1 Li pz 131 -5.685441 7 Li s + 10 -4.234518 1 Li s 103 3.669317 6 Li px + 105 3.427058 6 Li pz 104 2.439943 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.745362D-02 - MO Center= -9.8D-01, 1.6D+00, -9.6D-01, r^2= 8.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.647345D-02 + MO Center= -1.0D+00, 1.5D+00, -1.0D+00, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.823419 7 Li s 73 29.553444 5 Li s - 132 -5.967320 7 Li px 76 5.936994 5 Li pz - 17 5.855680 1 Li pz 15 -5.556040 1 Li px - 75 -4.406107 5 Li py 133 4.381780 7 Li py - 134 4.197130 7 Li pz 74 -4.085602 5 Li px + 131 -28.682493 7 Li s 73 28.108602 5 Li s + 132 -6.022114 7 Li px 76 5.913680 5 Li pz + 17 5.501806 1 Li pz 15 -4.962802 1 Li px + 75 -4.132221 5 Li py 133 4.123593 7 Li py + 134 3.885072 7 Li pz 74 -3.750964 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.459959D-02 - MO Center= 2.3D+00, -1.5D+00, 2.3D+00, r^2= 6.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.346785D-02 + MO Center= 2.4D+00, -1.3D+00, 2.3D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 46.231015 6 Li s 14 -39.041042 1 Li s - 103 -8.453382 6 Li px 105 -8.314951 6 Li pz - 15 -5.214311 1 Li px 17 -5.131074 1 Li pz - 73 -3.352197 5 Li s 131 -3.349457 7 Li s - 33 2.684912 2 H s 53 2.692134 4 H s + 102 46.822034 6 Li s 14 -39.072952 1 Li s + 103 -8.641746 6 Li px 105 -8.466851 6 Li pz + 15 -5.361457 1 Li px 17 -5.206950 1 Li pz + 131 -3.752829 7 Li s 73 -3.546351 5 Li s + 53 2.791675 4 H s 33 2.775800 2 H s - Vector 38 Occ=0.000000D+00 E=-2.336373D-02 - MO Center= -6.6D-01, -4.9D-02, -6.3D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.277668D-02 + MO Center= -4.4D-01, -3.6D-02, -4.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.398313 1 Li s 102 -21.413293 6 Li s - 10 9.901132 1 Li s 73 -7.039005 5 Li s - 131 -6.926079 7 Li s 127 -4.704045 7 Li s - 69 -4.670974 5 Li s 15 4.632880 1 Li px - 17 4.548742 1 Li pz 103 3.101836 6 Li px + 14 34.661417 1 Li s 102 -18.187249 6 Li s + 10 9.913866 1 Li s 131 -8.275128 7 Li s + 73 -8.116989 5 Li s 69 -4.781939 5 Li s + 127 -4.740619 7 Li s 15 4.419332 1 Li px + 17 4.439053 1 Li pz 98 -3.204805 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.121995D-02 - MO Center= -3.3D-02, 1.2D+00, -3.6D-02, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-2.056183D-02 + MO Center= -1.1D-01, 1.3D+00, -5.5D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.130676 7 Li s 73 14.014737 5 Li s - 17 6.879118 1 Li pz 15 -6.716763 1 Li px - 69 -4.497055 5 Li s 127 4.496029 7 Li s - 75 -3.362237 5 Li py 133 3.355838 7 Li py - 13 -2.899850 1 Li pz 11 2.874819 1 Li px + 73 16.092274 5 Li s 131 -16.135929 7 Li s + 17 7.411079 1 Li pz 15 -7.229213 1 Li px + 127 4.475219 7 Li s 69 -4.364701 5 Li s + 75 -3.676103 5 Li py 133 3.668603 7 Li py + 134 3.136831 7 Li pz 74 -3.075409 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.012296D-02 - MO Center= 8.4D-01, -6.8D-01, 8.4D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-2.000714D-02 + MO Center= 7.3D-01, -7.6D-01, 7.2D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.208573 1 Li s 102 -17.711897 6 Li s - 131 -14.828707 7 Li s 73 -14.748506 5 Li s - 98 -8.251537 6 Li s 16 5.658788 1 Li py - 15 4.988489 1 Li px 17 4.911470 1 Li pz - 134 3.398451 7 Li pz 74 3.358195 5 Li px + 14 47.556499 1 Li s 102 -19.958660 6 Li s + 73 -13.918665 5 Li s 131 -13.801381 7 Li s + 98 -7.543385 6 Li s 16 5.752695 1 Li py + 15 4.926776 1 Li px 17 4.787957 1 Li pz + 74 3.380126 5 Li px 134 3.375031 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.294250D-02 - MO Center= -6.1D-01, -7.3D-02, -6.1D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.294299D-02 + MO Center= -6.0D-01, -5.1D-02, -6.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.624765 6 Li s 14 -16.764238 1 Li s - 73 -6.360027 5 Li s 131 -6.334959 7 Li s - 98 5.750850 6 Li s 103 -4.168043 6 Li px - 105 -4.101245 6 Li pz 15 -3.378462 1 Li px - 17 -3.328793 1 Li pz 43 3.271935 3 H s + 102 27.623091 6 Li s 14 -15.324584 1 Li s + 73 -6.566902 5 Li s 131 -6.524935 7 Li s + 98 5.568627 6 Li s 103 -4.026131 6 Li px + 105 -3.976273 6 Li pz 43 3.382737 3 H s + 15 -3.251390 1 Li px 17 -3.191959 1 Li pz - Vector 42 Occ=0.000000D+00 E=-1.138146D-04 - MO Center= -4.5D-01, -1.4D+00, -4.6D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 4.602506D-04 + MO Center= -3.9D-01, -1.5D+00, -3.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.000149 7 Li s 73 10.859809 5 Li s - 17 5.453655 1 Li pz 15 -5.315077 1 Li px - 133 1.978113 7 Li py 75 -1.965869 5 Li py - 53 1.815336 4 H s 33 -1.804100 2 H s - 101 1.426518 6 Li pz 99 -1.397720 6 Li px + 73 10.898152 5 Li s 131 -10.810635 7 Li s + 17 5.466071 1 Li pz 15 -5.326047 1 Li px + 75 -1.960559 5 Li py 133 1.961800 7 Li py + 33 -1.885875 2 H s 53 1.885448 4 H s + 101 1.452243 6 Li pz 99 -1.411543 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.282330D-04 - MO Center= 7.1D-02, 1.1D-01, 7.5D-02, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 5.958035D-04 + MO Center= 1.2D-01, -7.0D-02, 9.6D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.963667 1 Li s 73 -12.193539 5 Li s - 131 -12.178909 7 Li s 10 7.535772 1 Li s - 69 -4.672388 5 Li s 127 -4.668291 7 Li s - 102 4.128569 6 Li s 16 3.268892 1 Li py - 134 2.160609 7 Li pz 74 2.128251 5 Li px + 14 20.331788 1 Li s 131 -11.727481 7 Li s + 73 -11.385361 5 Li s 10 7.532136 1 Li s + 127 -4.694652 7 Li s 69 -4.670623 5 Li s + 102 3.575007 6 Li s 16 3.274792 1 Li py + 11 2.095263 1 Li px 12 2.102878 1 Li py - Vector 44 Occ=0.000000D+00 E= 4.194411D-03 - MO Center= -4.0D-01, 1.1D-01, -3.9D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.244319D-03 + MO Center= -3.6D-01, 1.4D-01, -3.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.288124 1 Li s 73 -12.260174 5 Li s - 131 -12.156376 7 Li s 15 2.580757 1 Li px - 76 -2.533000 5 Li pz 17 2.506212 1 Li pz - 132 -2.507878 7 Li px 75 2.296271 5 Li py - 133 2.254701 7 Li py 134 1.913157 7 Li pz + 14 26.013673 1 Li s 73 -13.209488 5 Li s + 131 -13.111934 7 Li s 76 -2.711309 5 Li pz + 132 -2.699613 7 Li px 15 2.619107 1 Li px + 17 2.527346 1 Li pz 75 2.376268 5 Li py + 133 2.328726 7 Li py 134 2.067368 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.063339D-02 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.139506D-02 + MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.881866 5 Li s 131 -6.907872 7 Li s - 33 -4.802586 2 H s 53 4.795062 4 H s - 13 1.743557 1 Li pz 11 -1.696382 1 Li px - 105 1.582917 6 Li pz 103 -1.558124 6 Li px - 75 -1.102065 5 Li py 76 1.095521 5 Li pz + 131 -7.084527 7 Li s 73 7.009159 5 Li s + 33 -4.789356 2 H s 53 4.805423 4 H s + 13 1.758288 1 Li pz 11 -1.743400 1 Li px + 105 1.610591 6 Li pz 103 -1.553302 6 Li px + 75 -1.146123 5 Li py 133 1.144647 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.192032D-02 - MO Center= -4.3D-01, -2.3D-01, -4.5D-01, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 1.258068D-02 + MO Center= -4.3D-01, -2.3D-01, -4.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.227997 5 Li s 131 -4.149738 7 Li s - 33 -2.403658 2 H s 53 2.391894 4 H s - 69 -2.366245 5 Li s 127 2.359651 7 Li s - 72 -1.124995 5 Li pz 134 1.114710 7 Li pz - 74 -1.107857 5 Li px 128 1.099232 7 Li px + 73 4.233128 5 Li s 131 -4.207828 7 Li s + 33 -2.469256 2 H s 53 2.475904 4 H s + 69 -2.346283 5 Li s 127 2.317948 7 Li s + 134 1.124037 7 Li pz 72 -1.115967 5 Li pz + 74 -1.103177 5 Li px 128 1.091497 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.512189D-02 - MO Center= 9.0D-03, -6.1D-02, -1.1D-05, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.553774D-02 + MO Center= -2.4D-02, -4.3D-02, -4.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.565063 1 Li s 102 -9.613489 6 Li s - 14 3.757562 1 Li s 127 -3.714219 7 Li s - 69 -3.680623 5 Li s 98 -3.486731 6 Li s - 73 3.287810 5 Li s 131 3.295336 7 Li s - 11 3.211520 1 Li px 13 3.166742 1 Li pz + 10 10.454989 1 Li s 102 -9.004057 6 Li s + 69 -3.667159 5 Li s 127 -3.657642 7 Li s + 73 3.468895 5 Li s 131 3.234733 7 Li s + 98 -3.171530 6 Li s 11 3.111801 1 Li px + 13 3.075648 1 Li pz 14 2.970502 1 Li s - Vector 48 Occ=0.000000D+00 E= 2.249463D-02 - MO Center= -8.5D-01, -3.6D-01, -8.6D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.258899D-02 + MO Center= -8.1D-01, -3.9D-01, -8.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.354451 1 Li s 131 -7.004603 7 Li s - 73 -6.875068 5 Li s 69 -4.181189 5 Li s - 127 -4.170672 7 Li s 98 -4.021493 6 Li s - 16 2.676675 1 Li py 15 2.510571 1 Li px - 17 2.516612 1 Li pz 33 1.937184 2 H s + 14 15.192735 1 Li s 131 -7.461043 7 Li s + 73 -7.122905 5 Li s 98 -4.681808 6 Li s + 69 -4.171938 5 Li s 127 -4.118681 7 Li s + 16 2.877669 1 Li py 17 2.561150 1 Li pz + 15 2.510958 1 Li px 33 2.065882 2 H s - Vector 49 Occ=0.000000D+00 E= 2.796059D-02 - MO Center= 3.8D-01, -9.8D-01, 4.1D-01, r^2= 3.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.823475D-02 + MO Center= 5.3D-01, -8.5D-01, 5.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.168590 6 Li s 98 -15.318124 6 Li s - 131 -7.762686 7 Li s 73 -7.405117 5 Li s - 10 6.169272 1 Li s 33 3.801268 2 H s - 53 3.770888 4 H s 14 -3.452087 1 Li s - 43 -3.453045 3 H s 99 3.251189 6 Li px + 73 9.919955 5 Li s 131 -9.648456 7 Li s + 69 -3.087682 5 Li s 127 3.087742 7 Li s + 105 3.008437 6 Li pz 103 -2.902634 6 Li px + 76 2.185211 5 Li pz 132 -2.150499 7 Li px + 101 -2.115945 6 Li pz 99 1.995581 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.860119D-02 - MO Center= 4.9D-01, -7.7D-01, 4.6D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.850541D-02 + MO Center= 3.8D-01, -8.8D-01, 4.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.318793 5 Li s 131 -10.204037 7 Li s - 69 -3.286743 5 Li s 127 3.249501 7 Li s - 105 3.073296 6 Li pz 103 -2.982117 6 Li px - 76 2.280738 5 Li pz 132 -2.267501 7 Li px - 101 -2.071782 6 Li pz 99 1.973829 6 Li px + 102 19.362111 6 Li s 98 -15.058353 6 Li s + 131 -7.112649 7 Li s 73 -6.741576 5 Li s + 10 5.869854 1 Li s 14 -5.069280 1 Li s + 43 -3.604483 3 H s 33 3.489413 2 H s + 53 3.486764 4 H s 103 -3.262410 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.457716D-02 - MO Center= -4.3D-01, -4.4D-01, -3.6D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.483689D-02 + MO Center= -4.4D-01, -4.6D-01, -4.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.833027 1 Li s 10 -6.614781 1 Li s - 102 -6.298372 6 Li s 131 -6.102072 7 Li s - 33 5.181599 2 H s 53 5.073812 4 H s - 73 -5.074747 5 Li s 98 3.046916 6 Li s - 69 -2.575200 5 Li s 127 -2.432928 7 Li s + 14 16.350673 1 Li s 10 -5.955919 1 Li s + 131 -5.580833 7 Li s 33 5.336664 2 H s + 53 5.275616 4 H s 102 -5.254503 6 Li s + 73 -5.153825 5 Li s 69 -2.652961 5 Li s + 127 -2.592405 7 Li s 98 2.398481 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.515202D-02 - MO Center= -7.1D-01, 2.3D-01, -7.5D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.560051D-02 + MO Center= -7.6D-01, 2.2D-01, -7.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.029780 5 Li s 131 -22.871175 7 Li s - 17 5.928136 1 Li pz 15 -5.873503 1 Li px - 74 -3.702778 5 Li px 127 3.698986 7 Li s - 134 3.706764 7 Li pz 69 -3.541074 5 Li s - 75 -3.046978 5 Li py 133 2.998896 7 Li py + 73 22.710560 5 Li s 131 -22.709418 7 Li s + 17 5.941244 1 Li pz 15 -5.874463 1 Li px + 134 3.657434 7 Li pz 74 -3.617034 5 Li px + 127 3.604520 7 Li s 69 -3.497822 5 Li s + 75 -3.014296 5 Li py 133 2.989021 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.867599D-02 - MO Center= -5.7D-02, -1.4D+00, -6.3D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.846431D-02 + MO Center= -1.3D-02, -1.4D+00, -1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.547227 1 Li s 73 -11.080458 5 Li s - 131 -10.763752 7 Li s 102 -7.924612 6 Li s - 10 -4.483922 1 Li s 15 3.222682 1 Li px - 17 3.099192 1 Li pz 98 -2.661839 6 Li s - 69 2.075892 5 Li s 127 2.037918 7 Li s + 14 31.466929 1 Li s 73 -10.873817 5 Li s + 131 -10.601372 7 Li s 102 -9.210718 6 Li s + 10 -4.223877 1 Li s 15 3.285430 1 Li px + 17 3.169076 1 Li pz 98 -2.566778 6 Li s + 16 2.095191 1 Li py 74 1.794148 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.882209D-02 - MO Center= -5.9D-01, -7.4D-01, -5.8D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.932518D-02 + MO Center= -6.6D-01, -8.5D-01, -6.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.757755 1 Li s 10 -12.959912 1 Li s - 73 -9.412560 5 Li s 131 -9.446824 7 Li s - 69 4.792651 5 Li s 127 4.810879 7 Li s - 16 3.081764 1 Li py 102 -3.035075 6 Li s - 98 2.602393 6 Li s 12 -2.190639 1 Li py + 14 24.388301 1 Li s 10 -13.204526 1 Li s + 73 -9.847223 5 Li s 131 -9.813972 7 Li s + 69 4.931258 5 Li s 127 4.942807 7 Li s + 102 -3.853070 6 Li s 16 3.185522 1 Li py + 98 2.871512 6 Li s 53 -2.366251 4 H s - Vector 55 Occ=0.000000D+00 E= 5.380606D-02 - MO Center= -9.6D-01, -3.4D-01, -9.4D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.446640D-02 + MO Center= -9.0D-01, -4.0D-01, -8.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.373078 1 Li s 102 -17.838008 6 Li s - 69 -4.572238 5 Li s 127 -4.577412 7 Li s - 15 3.773643 1 Li px 17 3.732415 1 Li pz - 10 3.310867 1 Li s 12 3.263266 1 Li py - 103 2.947982 6 Li px 105 2.909334 6 Li pz + 14 20.492388 1 Li s 102 -17.347496 6 Li s + 127 -4.367736 7 Li s 69 -4.189656 5 Li s + 15 3.715845 1 Li px 17 3.561977 1 Li pz + 10 3.247407 1 Li s 12 3.255701 1 Li py + 98 3.140804 6 Li s 103 2.931823 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.868531D-02 - MO Center= 3.4D-01, -4.8D-01, 3.3D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.851157D-02 + MO Center= 2.6D-01, -3.8D-01, 2.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.234955 7 Li s 73 11.101343 5 Li s - 33 -4.734666 2 H s 53 4.698123 4 H s - 127 3.579402 7 Li s 69 -3.547363 5 Li s - 17 2.247049 1 Li pz 15 -2.192470 1 Li px - 76 2.131506 5 Li pz 132 -2.128449 7 Li px + 131 -11.623096 7 Li s 73 11.366700 5 Li s + 33 -4.705336 2 H s 53 4.688524 4 H s + 69 -3.887793 5 Li s 127 3.749052 7 Li s + 17 2.420671 1 Li pz 76 2.235687 5 Li pz + 132 -2.233811 7 Li px 15 -2.162655 1 Li px - Vector 57 Occ=0.000000D+00 E= 6.456495D-02 - MO Center= -3.9D-01, -7.2D-01, -4.0D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.555493D-02 + MO Center= -4.0D-01, -5.2D-01, -3.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.575802 2 H s 53 7.611147 4 H s - 14 -5.174964 1 Li s 98 -4.154585 6 Li s - 73 3.162697 5 Li s 131 3.038197 7 Li s - 69 -2.748274 5 Li s 127 -2.699830 7 Li s - 43 -2.603126 3 H s 150 2.489330 8 H s + 33 7.514879 2 H s 53 7.502639 4 H s + 98 -3.798126 6 Li s 102 -3.636269 6 Li s + 131 3.291835 7 Li s 73 3.232209 5 Li s + 43 -3.035657 3 H s 150 2.911407 8 H s + 127 -2.805090 7 Li s 69 -2.725608 5 Li s - Vector 58 Occ=0.000000D+00 E= 6.732015D-02 - MO Center= -8.5D-01, -8.0D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.774476D-02 + MO Center= -8.5D-01, -8.2D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.463076 7 Li s 69 4.402899 5 Li s - 73 -4.411874 5 Li s 127 -4.394849 7 Li s - 13 3.147410 1 Li pz 11 -3.108219 1 Li px - 17 -2.670364 1 Li pz 15 2.651057 1 Li px - 70 -1.762063 5 Li px 130 1.767294 7 Li pz + 73 -4.580911 5 Li s 131 4.520795 7 Li s + 69 4.373038 5 Li s 127 -4.307477 7 Li s + 13 3.167812 1 Li pz 11 -3.111671 1 Li px + 17 -2.739345 1 Li pz 15 2.682724 1 Li px + 130 1.749598 7 Li pz 70 -1.738363 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.037428D-02 - MO Center= 1.8D-01, 1.1D+00, 1.8D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.159701D-02 + MO Center= 1.4D-01, 1.0D+00, 1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.629691 6 Li s 14 -22.345529 1 Li s - 43 4.586353 3 H s 150 -4.336070 8 H s - 103 -4.168482 6 Li px 105 -4.102852 6 Li pz - 15 -2.831802 1 Li px 17 -2.839705 1 Li pz - 73 -2.129142 5 Li s 149 2.124574 8 H s + 102 25.806244 6 Li s 14 -21.728205 1 Li s + 43 4.533423 3 H s 150 -4.307631 8 H s + 103 -4.089102 6 Li px 105 -4.022510 6 Li pz + 15 -2.696278 1 Li px 17 -2.673122 1 Li pz + 149 2.128346 8 H s 42 -2.054047 3 H s - Vector 60 Occ=0.000000D+00 E= 9.316404D-02 - MO Center= 2.5D-01, -7.2D-01, 2.5D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.174342D-02 + MO Center= 2.3D-01, -7.1D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.692899 1 Li s 98 -7.254167 6 Li s - 10 5.967027 1 Li s 102 -5.207491 6 Li s - 73 -4.827169 5 Li s 131 -4.809238 7 Li s - 127 -2.770654 7 Li s 69 -2.738826 5 Li s - 33 2.514982 2 H s 53 2.485867 4 H s + 14 15.874232 1 Li s 98 -7.106208 6 Li s + 10 6.033440 1 Li s 102 -5.104823 6 Li s + 73 -4.963687 5 Li s 131 -4.923672 7 Li s + 127 -2.872702 7 Li s 69 -2.830544 5 Li s + 33 2.380388 2 H s 99 2.360712 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.181846D-01 - MO Center= -2.0D-01, -3.2D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.185347D-01 + MO Center= -2.2D-01, -3.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.769310 1 Li s 102 -2.417295 6 Li s - 143 -0.740472 7 Li dxz 85 -0.735884 5 Li dxz - 150 -0.547749 8 H s 32 0.537413 2 H s - 94 -0.523324 6 Li s 52 0.518538 4 H s - 72 0.518829 5 Li pz 128 0.520479 7 Li px + 14 3.063541 1 Li s 102 -2.495754 6 Li s + 143 -0.723921 7 Li dxz 85 -0.717360 5 Li dxz + 6 -0.540965 1 Li s 94 -0.528135 6 Li s + 32 0.507677 2 H s 15 0.501349 1 Li px + 17 0.494374 1 Li pz 52 0.495143 4 H s - Vector 62 Occ=0.000000D+00 E= 1.201718D-01 - MO Center= -4.3D-01, -6.6D-02, -4.0D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.208025D-01 + MO Center= -4.3D-01, -6.2D-02, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.872670 4 H s 32 0.857258 2 H s - 53 0.726630 4 H s 33 -0.706953 2 H s - 83 -0.498635 5 Li dxx 146 0.495253 7 Li dzz - 13 0.492119 1 Li pz 11 -0.480293 1 Li px - 84 0.365966 5 Li dxy 142 -0.367075 7 Li dxy + 52 -0.855805 4 H s 32 0.845401 2 H s + 53 0.727755 4 H s 33 -0.700359 2 H s + 83 -0.502872 5 Li dxx 146 0.497391 7 Li dzz + 13 0.494461 1 Li pz 11 -0.479592 1 Li px + 143 0.370799 7 Li dxz 142 -0.368475 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.307721D-01 - MO Center= -5.3D-01, -6.2D-01, -5.2D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.310525D-01 + MO Center= -5.3D-01, -6.3D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.476514 1 Li s 98 -2.863608 6 Li s - 69 -2.260788 5 Li s 127 -2.267921 7 Li s - 14 -2.245975 1 Li s 102 2.142642 6 Li s - 33 1.603247 2 H s 53 1.552886 4 H s - 11 1.085145 1 Li px 13 1.064101 1 Li pz + 10 5.283802 1 Li s 98 -2.690837 6 Li s + 14 -2.353194 1 Li s 69 -2.151567 5 Li s + 127 -2.153332 7 Li s 102 2.103384 6 Li s + 53 1.434035 4 H s 33 1.417426 2 H s + 11 1.031091 1 Li px 13 1.026082 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.385827D-01 - MO Center= 6.8D-02, -6.7D-01, 5.7D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.375029D-01 + MO Center= 7.6D-02, -6.8D-01, 6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.778731 2 H s 53 -3.787425 4 H s - 131 0.951944 7 Li s 73 -0.941463 5 Li s - 13 -0.764598 1 Li pz 11 0.745762 1 Li px - 52 0.660026 4 H s 32 -0.655011 2 H s - 116 0.651432 6 Li dyz 113 -0.641589 6 Li dxy + 33 3.845264 2 H s 53 -3.835306 4 H s + 131 1.064658 7 Li s 73 -1.045817 5 Li s + 11 0.770584 1 Li px 13 -0.765567 1 Li pz + 32 -0.713783 2 H s 52 0.710570 4 H s + 116 0.662671 6 Li dyz 113 -0.652464 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.693568D-01 - MO Center= 1.8D-02, -5.1D-01, -1.5D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.689690D-01 + MO Center= 1.1D-01, -5.1D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.744462 4 H s 33 -1.559406 2 H s - 131 -1.058794 7 Li s 73 0.835092 5 Li s - 142 -0.719694 7 Li dxy 87 0.675724 5 Li dyz - 86 -0.641596 5 Li dyy 144 0.585323 7 Li dyy - 84 0.574387 5 Li dxy 113 -0.568251 6 Li dxy + 53 1.829895 4 H s 33 -1.463257 2 H s + 131 -1.195568 7 Li s 73 0.747326 5 Li s + 142 -0.737188 7 Li dxy 87 0.678587 5 Li dyz + 86 -0.651392 5 Li dyy 113 -0.611637 6 Li dxy + 84 0.594108 5 Li dxy 10 0.562734 1 Li s - Vector 66 Occ=0.000000D+00 E= 1.701458D-01 - MO Center= -1.4D-01, -6.5D-01, 1.5D-02, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.697440D-01 + MO Center= -2.4D-01, -6.2D-01, 7.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.310457 1 Li s 14 2.293464 1 Li s - 69 -2.259317 5 Li s 127 -2.228560 7 Li s - 73 -2.030314 5 Li s 131 -1.950600 7 Li s - 102 1.839897 6 Li s 12 1.678284 1 Li py - 33 1.596216 2 H s 53 1.412806 4 H s + 10 5.332202 1 Li s 14 2.460716 1 Li s + 69 -2.300352 5 Li s 127 -2.249201 7 Li s + 73 -2.152485 5 Li s 131 -1.954470 7 Li s + 102 1.823570 6 Li s 33 1.766107 2 H s + 12 1.693359 1 Li py 98 -1.438043 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.809508D-01 - MO Center= -3.4D-01, -5.6D-02, -3.4D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.810702D-01 + MO Center= -3.6D-01, -5.9D-02, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.028968 5 Li s 131 -2.016200 7 Li s - 33 -1.231719 2 H s 53 1.229998 4 H s - 85 -0.977392 5 Li dxz 143 0.975158 7 Li dxz - 17 0.874206 1 Li pz 15 -0.862296 1 Li px - 72 0.623718 5 Li pz 128 -0.609750 7 Li px + 73 2.020936 5 Li s 131 -2.029404 7 Li s + 53 1.218484 4 H s 33 -1.195051 2 H s + 85 -0.971506 5 Li dxz 143 0.971843 7 Li dxz + 17 0.880120 1 Li pz 15 -0.868725 1 Li px + 145 0.611347 7 Li dyz 84 -0.602619 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.067121D-01 - MO Center= -3.2D-01, -8.7D-01, -2.7D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.071963D-01 + MO Center= -4.0D-01, -8.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.506113 1 Li s 14 3.382849 1 Li s - 69 -2.038377 5 Li s 127 -1.859233 7 Li s - 102 -1.485767 6 Li s 11 1.349595 1 Li px - 13 1.343208 1 Li pz 33 1.066249 2 H s - 114 0.992591 6 Li dxz 131 -0.983350 7 Li s + 10 3.927937 1 Li s 14 2.880905 1 Li s + 69 -2.436560 5 Li s 33 1.903196 2 H s + 127 -1.227882 7 Li s 13 1.126302 1 Li pz + 11 1.120367 1 Li px 102 -1.023097 6 Li s + 73 -0.991816 5 Li s 72 -0.915393 5 Li pz - Vector 69 Occ=0.000000D+00 E= 2.071728D-01 - MO Center= -4.1D-01, -6.3D-01, -4.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.073675D-01 + MO Center= -2.8D-01, -7.2D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.629969 4 H s 33 1.512338 2 H s - 127 1.389995 7 Li s 69 -1.132756 5 Li s - 145 1.048275 7 Li dyz 84 -1.023826 5 Li dxy - 7 0.857152 1 Li px 9 -0.805139 1 Li pz - 101 -0.737433 6 Li pz 99 0.693631 6 Li px + 10 2.277302 1 Li s 53 2.183026 4 H s + 127 -2.089353 7 Li s 14 1.748442 1 Li s + 7 -0.966463 1 Li px 145 -0.966294 7 Li dyz + 33 -0.958388 2 H s 84 0.842213 5 Li dxy + 87 -0.792302 5 Li dyz 25 0.763204 1 Li dxy - Vector 70 Occ=0.000000D+00 E= 2.157072D-01 - MO Center= -2.3D-02, -8.2D-01, -1.3D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.148555D-01 + MO Center= -4.1D-02, -7.8D-01, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.255475 4 H s 33 2.241034 2 H s - 94 -1.397315 6 Li s 127 -1.247357 7 Li s - 69 -1.228053 5 Li s 102 1.227940 6 Li s - 14 1.165700 1 Li s 26 1.074638 1 Li dxz - 114 1.075205 6 Li dxz 73 -1.039577 5 Li s + 33 2.337716 2 H s 53 2.334430 4 H s + 14 1.491969 1 Li s 94 -1.307972 6 Li s + 127 -1.172143 7 Li s 69 -1.160999 5 Li s + 114 1.100705 6 Li dxz 26 1.022671 1 Li dxz + 73 -1.027020 5 Li s 98 -1.020288 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.256997D-01 - MO Center= 3.2D-01, -9.6D-01, 3.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.243553D-01 + MO Center= 3.5D-01, -9.9D-01, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.868475 6 Li s 102 -3.293175 6 Li s - 73 2.143297 5 Li s 131 2.131007 7 Li s - 69 -1.611053 5 Li s 127 -1.601992 7 Li s - 33 -1.432567 2 H s 53 -1.403986 4 H s - 99 -1.139407 6 Li px 101 -1.120160 6 Li pz + 98 4.953062 6 Li s 102 -3.159765 6 Li s + 131 2.177430 7 Li s 73 2.141715 5 Li s + 53 -1.683075 4 H s 33 -1.657045 2 H s + 127 -1.610774 7 Li s 69 -1.594851 5 Li s + 14 -1.241637 1 Li s 99 -1.193235 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.317640D-01 - MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.335827D-01 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.614410 2 H s 52 -1.612930 4 H s - 131 1.495750 7 Li s 33 1.478978 2 H s - 53 -1.478877 4 H s 73 -1.477661 5 Li s - 24 1.284590 1 Li dxx 29 -1.280182 1 Li dzz - 127 -0.721289 7 Li s 97 -0.716287 6 Li pz + 32 1.606358 2 H s 52 -1.579289 4 H s + 73 -1.445393 5 Li s 131 1.425126 7 Li s + 33 1.398512 2 H s 53 -1.337003 4 H s + 24 1.319714 1 Li dxx 29 -1.315463 1 Li dzz + 127 -0.705963 7 Li s 69 0.698601 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.492807D-01 - MO Center= -1.3D-02, -8.3D-01, -1.5D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.490162D-01 + MO Center= -3.7D-02, -8.6D-01, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.854135 1 Li s 98 -3.816985 6 Li s - 33 3.338907 2 H s 53 3.341184 4 H s - 10 -3.127709 1 Li s 73 -1.873144 5 Li s - 131 -1.875588 7 Li s 102 -1.814481 6 Li s - 32 1.752579 2 H s 52 1.756677 4 H s + 14 5.904503 1 Li s 98 -3.642989 6 Li s + 53 3.277052 4 H s 33 3.257570 2 H s + 10 -2.891725 1 Li s 102 -2.185624 6 Li s + 6 -1.755865 1 Li s 131 -1.745941 7 Li s + 73 -1.702020 5 Li s 52 1.595554 4 H s - Vector 74 Occ=0.000000D+00 E= 2.631543D-01 - MO Center= 2.7D-01, -7.1D-01, 2.6D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.617919D-01 + MO Center= 2.6D-01, -6.9D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.288943 5 Li s 127 -2.296882 7 Li s - 53 -1.714645 4 H s 33 1.682868 2 H s - 131 1.465030 7 Li s 73 -1.441143 5 Li s - 87 -1.200231 5 Li dyz 142 1.189737 7 Li dxy - 116 1.178520 6 Li dyz 113 -1.156704 6 Li dxy + 127 -2.264447 7 Li s 69 2.251096 5 Li s + 33 1.619247 2 H s 53 -1.598249 4 H s + 73 -1.398811 5 Li s 131 1.394285 7 Li s + 87 -1.162529 5 Li dyz 142 1.159089 7 Li dxy + 116 1.138917 6 Li dyz 113 -1.125695 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.793628D-01 - MO Center= 1.4D-01, -7.6D-01, 1.4D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.792845D-01 + MO Center= 1.2D-01, -7.0D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.012424 1 Li s 102 -4.113766 6 Li s - 14 3.947145 1 Li s 32 -2.664016 2 H s - 52 -2.651876 4 H s 33 -2.451432 2 H s - 53 -2.447254 4 H s 98 -1.827633 6 Li s - 94 1.571059 6 Li s 11 1.407206 1 Li px + 10 5.397884 1 Li s 102 -3.727714 6 Li s + 14 3.320011 1 Li s 52 -2.746126 4 H s + 32 -2.714198 2 H s 53 -2.576810 4 H s + 33 -2.555304 2 H s 98 -1.823723 6 Li s + 94 1.464710 6 Li s 11 1.416033 1 Li px - Vector 76 Occ=0.000000D+00 E= 2.849176D-01 - MO Center= -7.2D-01, -8.8D-01, -7.1D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.855619D-01 + MO Center= -7.2D-01, -8.9D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.182322 1 Li s 102 -3.485794 6 Li s - 73 -3.259890 5 Li s 131 -3.266150 7 Li s - 98 2.157866 6 Li s 10 -1.824026 1 Li s - 32 1.352974 2 H s 52 1.349036 4 H s - 27 1.306985 1 Li dyy 6 -1.157783 1 Li s + 14 10.583740 1 Li s 102 -3.671895 6 Li s + 131 -3.376016 7 Li s 73 -3.356227 5 Li s + 98 2.054625 6 Li s 10 -1.811875 1 Li s + 32 1.343909 2 H s 52 1.349147 4 H s + 27 1.336185 1 Li dyy 6 -1.225820 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.112794D-01 - MO Center= -1.2D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.124249D-01 + MO Center= -1.4D-01, -2.1D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -6.385377 1 Li s 10 6.221777 1 Li s - 102 4.833496 6 Li s 98 -3.682899 6 Li s - 94 -3.361316 6 Li s 6 2.739786 1 Li s - 95 2.511463 6 Li px 97 2.432658 6 Li pz - 127 -2.411658 7 Li s 69 -2.388934 5 Li s + 10 5.985649 1 Li s 14 -5.848215 1 Li s + 102 4.292940 6 Li s 98 -3.515627 6 Li s + 94 -3.186849 6 Li s 6 2.617963 1 Li s + 127 -2.392488 7 Li s 69 -2.362081 5 Li s + 95 2.369706 6 Li px 123 -2.300753 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.216382D-01 - MO Center= 2.0D-01, -7.6D-01, 1.8D-01, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.199189D-01 + MO Center= 1.8D-01, -7.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.207528 4 H s 32 5.168126 2 H s - 73 -4.136814 5 Li s 131 4.145939 7 Li s - 97 -2.678613 6 Li pz 95 2.551635 6 Li px - 53 -2.372560 4 H s 33 2.359892 2 H s - 65 2.248621 5 Li s 123 -2.224330 7 Li s + 32 5.175551 2 H s 52 -5.177615 4 H s + 73 -4.306222 5 Li s 131 4.183407 7 Li s + 33 2.625741 2 H s 53 -2.606798 4 H s + 95 2.540312 6 Li px 97 -2.475594 6 Li pz + 65 2.327264 5 Li s 123 -2.253241 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.227464D-01 - MO Center= 4.0D-01, -2.8D-01, 3.9D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.227117D-01 + MO Center= 4.7D-01, -2.9D-01, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.970294 6 Li s 14 -8.044832 1 Li s - 94 -4.309137 6 Li s 95 3.463241 6 Li px - 97 3.360366 6 Li pz 7 2.864172 1 Li px - 9 2.819090 1 Li pz 98 -2.649910 6 Li s - 26 2.239016 1 Li dxz 114 -2.098458 6 Li dxz + 102 11.361777 6 Li s 14 -7.229863 1 Li s + 94 -4.337059 6 Li s 97 3.368122 6 Li pz + 95 3.332359 6 Li px 98 -2.795329 6 Li s + 7 2.768567 1 Li px 9 2.736518 1 Li pz + 26 2.108191 1 Li dxz 131 -2.100413 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.417788D-01 - MO Center= -1.2D-02, 2.9D-01, -1.7D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.414105D-01 + MO Center= 4.9D-02, 2.2D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.476336 6 Li s 14 -5.774543 1 Li s - 26 2.247788 1 Li dxz 98 -2.218432 6 Li s - 94 -1.745293 6 Li s 95 1.373585 6 Li px - 97 1.361882 6 Li pz 32 -1.242154 2 H s - 52 -1.224258 4 H s 7 1.216174 1 Li px + 102 6.779617 6 Li s 14 -5.794978 1 Li s + 26 2.270564 1 Li dxz 98 -2.269379 6 Li s + 94 -1.895319 6 Li s 95 1.421399 6 Li px + 97 1.404527 6 Li pz 7 1.251358 1 Li px + 9 1.236313 1 Li pz 32 -1.209092 2 H s - Vector 81 Occ=0.000000D+00 E= 3.596576D-01 - MO Center= -5.8D-01, 4.2D-01, -3.9D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.606710D-01 + MO Center= -4.2D-01, 4.3D-01, -5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.014101 1 Li s 102 -6.441693 6 Li s - 123 -3.026138 7 Li s 65 -2.749546 5 Li s - 127 -1.902868 7 Li s 98 1.702067 6 Li s - 69 -1.602105 5 Li s 6 -1.561809 1 Li s - 144 1.338177 7 Li dyy 86 1.219759 5 Li dyy + 14 7.825040 1 Li s 102 -6.448957 6 Li s + 65 -2.954212 5 Li s 123 -2.817493 7 Li s + 69 -1.811744 5 Li s 98 1.708967 6 Li s + 127 -1.697699 7 Li s 6 -1.556795 1 Li s + 86 1.318769 5 Li dyy 144 1.254402 7 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.604036D-01 - MO Center= -6.0D-01, -1.8D-01, -7.8D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.616222D-01 + MO Center= -7.9D-01, -3.2D-01, -7.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.396054 7 Li s 73 7.340626 5 Li s - 69 -3.120169 5 Li s 65 -3.009562 5 Li s - 127 2.962114 7 Li s 123 2.734300 7 Li s - 17 1.958790 1 Li pz 15 -1.836444 1 Li px - 9 -1.807611 1 Li pz 28 -1.768588 1 Li dyz + 73 6.904189 5 Li s 131 -6.937878 7 Li s + 127 3.053941 7 Li s 69 -2.949561 5 Li s + 123 2.839869 7 Li s 65 -2.702807 5 Li s + 15 -1.868136 1 Li px 17 1.849281 1 Li pz + 28 -1.803283 1 Li dyz 25 1.771020 1 Li dxy - Vector 83 Occ=0.000000D+00 E= 3.670182D-01 - MO Center= -2.9D-01, -8.8D-02, -2.8D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.677742D-01 + MO Center= -3.1D-01, 2.5D-03, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.476811 5 Li s 131 -6.483953 7 Li s - 65 -1.579947 5 Li s 123 1.570790 7 Li s - 76 1.220736 5 Li pz 132 -1.216430 7 Li px - 126 -1.136802 7 Li pz 66 1.129110 5 Li px - 9 -1.115296 1 Li pz 7 1.094735 1 Li px + 73 6.811059 5 Li s 131 -6.787051 7 Li s + 123 1.824951 7 Li s 65 -1.776339 5 Li s + 76 1.269963 5 Li pz 132 -1.264870 7 Li px + 7 1.205451 1 Li px 9 -1.208108 1 Li pz + 126 -1.204583 7 Li pz 66 1.175882 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.808074D-01 - MO Center= -2.6D-02, -7.0D-01, -3.9D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.813485D-01 + MO Center= -3.8D-02, -6.5D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.383427 1 Li s 102 -3.532377 6 Li s - 94 -2.057245 6 Li s 32 1.848071 2 H s - 52 1.842578 4 H s 98 -1.369058 6 Li s - 6 1.052719 1 Li s 65 0.991840 5 Li s - 123 0.992686 7 Li s 115 0.933732 6 Li dyy + 14 4.058845 1 Li s 102 -3.547284 6 Li s + 32 1.765336 2 H s 94 -1.770245 6 Li s + 52 1.731582 4 H s 98 -1.354692 6 Li s + 6 1.090825 1 Li s 65 0.994794 5 Li s + 123 0.986875 7 Li s 124 -0.909312 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.829201D-01 - MO Center= -1.3D-01, -2.3D-01, -1.0D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.824911D-01 + MO Center= 1.4D-01, -5.7D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.612503 7 Li s 73 1.566850 5 Li s - 28 -0.871235 1 Li dyz 25 0.857632 1 Li dxy - 126 -0.824257 7 Li pz 66 0.807281 5 Li px - 9 -0.728992 1 Li pz 7 0.710420 1 Li px - 121 -0.666453 7 Li py 63 0.658739 5 Li py + 131 -0.974719 7 Li s 73 0.925325 5 Li s + 66 0.817714 5 Li px 126 -0.814918 7 Li pz + 28 -0.806724 1 Li dyz 25 0.793104 1 Li dxy + 9 -0.759418 1 Li pz 7 0.727069 1 Li px + 87 0.575446 5 Li dyz 142 -0.569484 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.855121D-01 - MO Center= 3.2D-02, -6.5D-02, 4.4D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.853732D-01 + MO Center= -2.1D-01, 3.4D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.563173 5 Li s 131 -1.559424 7 Li s - 32 -0.867099 2 H s 52 0.843572 4 H s - 65 -0.771526 5 Li s 123 0.769994 7 Li s - 97 0.694959 6 Li pz 124 0.676746 7 Li px - 68 -0.666474 5 Li pz 95 -0.669072 6 Li px + 131 -1.684939 7 Li s 73 1.665263 5 Li s + 52 0.937726 4 H s 32 -0.921042 2 H s + 68 -0.844535 5 Li pz 124 0.836416 7 Li px + 123 0.684704 7 Li s 65 -0.656337 5 Li s + 97 0.634574 6 Li pz 95 -0.615610 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.955173D-01 - MO Center= -2.7D-01, -9.3D-01, -2.5D-01, r^2= 9.6D+00 + Vector 87 Occ=0.000000D+00 E= 3.943380D-01 + MO Center= -1.8D-01, -1.0D+00, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.733489 6 Li s 98 1.436350 6 Li s - 33 1.390860 2 H s 53 1.396338 4 H s - 69 -1.171194 5 Li s 127 -1.165087 7 Li s - 102 -1.071180 6 Li s 115 -1.033795 6 Li dyy - 11 -0.935172 1 Li px 13 -0.921867 1 Li pz + 98 1.718770 6 Li s 94 1.708805 6 Li s + 102 -1.543543 6 Li s 10 -1.183122 1 Li s + 26 -1.136611 1 Li dxz 33 1.026827 2 H s + 53 1.020460 4 H s 11 -0.980863 1 Li px + 13 -0.973204 1 Li pz 6 -0.936554 1 Li s - Vector 88 Occ=0.000000D+00 E= 3.999899D-01 - MO Center= -1.6D-01, -4.4D-02, -1.8D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.001434D-01 + MO Center= -2.4D-01, -2.1D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.064691 1 Li s 10 -4.986337 1 Li s - 6 -3.861661 1 Li s 102 -3.529817 6 Li s - 127 2.359078 7 Li s 69 2.346798 5 Li s - 53 -1.764359 4 H s 33 -1.746056 2 H s - 27 1.672265 1 Li dyy 7 -1.614702 1 Li px + 14 7.068382 1 Li s 10 -4.967113 1 Li s + 6 -3.889322 1 Li s 102 -3.378835 6 Li s + 69 2.527329 5 Li s 127 2.538737 7 Li s + 53 -2.060116 4 H s 33 -2.044938 2 H s + 7 -1.909201 1 Li px 9 -1.864107 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.052784D-01 - MO Center= 1.1D-01, 4.7D-01, 9.8D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.055370D-01 + MO Center= 9.8D-02, 6.2D-01, 9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.040352 1 Li s 73 -6.287135 5 Li s - 131 -6.313011 7 Li s 6 -2.557938 1 Li s - 10 -2.466340 1 Li s 112 2.114113 6 Li dxx - 117 2.103934 6 Li dzz 94 -1.862930 6 Li s - 16 1.821286 1 Li py 7 -1.811377 1 Li px + 14 13.104092 1 Li s 73 -6.038117 5 Li s + 131 -6.061531 7 Li s 6 -2.220157 1 Li s + 10 -2.124090 1 Li s 112 2.129403 6 Li dxx + 117 2.113486 6 Li dzz 94 -1.898408 6 Li s + 16 1.860737 1 Li py 7 -1.827901 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.223914D-01 - MO Center= 6.3D-02, -4.9D-01, 5.3D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.244764D-01 + MO Center= 1.6D-02, -4.5D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.198354 2 H s 52 -3.204630 4 H s - 97 -2.694876 6 Li pz 95 2.653817 6 Li px - 73 1.800648 5 Li s 131 -1.786871 7 Li s - 112 -1.326125 6 Li dxx 117 1.314397 6 Li dzz - 66 -0.944061 5 Li px 126 0.934423 7 Li pz + 32 3.050556 2 H s 52 -3.063255 4 H s + 97 -2.594951 6 Li pz 95 2.514598 6 Li px + 73 1.579081 5 Li s 131 -1.568293 7 Li s + 117 1.297212 6 Li dzz 112 -1.280860 6 Li dxx + 126 1.125243 7 Li pz 66 -1.105689 5 Li px - Vector 91 Occ=0.000000D+00 E= 4.277508D-01 - MO Center= 7.6D-01, -1.5D+00, 7.4D-01, r^2= 7.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.266058D-01 + MO Center= 7.5D-01, -1.3D+00, 7.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.315285 2 H s 52 2.313398 4 H s - 14 -2.029668 1 Li s 102 -1.998414 6 Li s - 73 1.972340 5 Li s 131 1.967705 7 Li s - 96 1.570594 6 Li py 6 1.121163 1 Li s - 92 -1.115618 6 Li py 95 1.045916 6 Li px + 102 -2.331178 6 Li s 32 2.151329 2 H s + 52 2.080553 4 H s 96 1.585113 6 Li py + 73 1.486267 5 Li s 131 1.449119 7 Li s + 95 1.119457 6 Li px 92 -1.101674 6 Li py + 97 1.058141 6 Li pz 6 1.028031 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.346190D-01 - MO Center= -7.4D-01, -8.2D-01, -7.1D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.352215D-01 + MO Center= -7.6D-01, -8.9D-01, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.772504 1 Li s 26 2.825450 1 Li dxz - 131 -2.537963 7 Li s 8 -2.502673 1 Li py - 73 -2.511519 5 Li s 102 -2.380860 6 Li s - 114 -1.620217 6 Li dxz 126 -1.530860 7 Li pz - 146 1.508708 7 Li dzz 66 -1.441642 5 Li px + 14 8.127849 1 Li s 131 -2.800804 7 Li s + 26 2.729819 1 Li dxz 73 -2.653241 5 Li s + 8 -2.387765 1 Li py 102 -2.307905 6 Li s + 52 -1.911636 4 H s 7 1.699230 1 Li px + 32 -1.620968 2 H s 146 1.621308 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.370383D-01 - MO Center= -3.4D-01, -3.8D-01, -3.8D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.363700D-01 + MO Center= -3.0D-01, -4.0D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -4.014363 1 Li pz 7 3.925294 1 Li px - 33 -2.420658 2 H s 53 2.364974 4 H s - 83 -2.325454 5 Li dxx 66 2.290609 5 Li px - 146 2.286139 7 Li dzz 126 -2.265639 7 Li pz - 28 -2.244055 1 Li dyz 25 2.229832 1 Li dxy + 9 -4.031368 1 Li pz 7 3.774922 1 Li px + 33 -2.455584 2 H s 83 -2.330391 5 Li dxx + 53 2.266923 4 H s 66 2.240039 5 Li px + 25 2.225331 1 Li dxy 28 -2.183359 1 Li dyz + 146 2.107056 7 Li dzz 126 -2.032067 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.497184D-01 - MO Center= -6.7D-01, -1.3D+00, -6.6D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.490236D-01 + MO Center= -6.9D-01, -1.3D+00, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.007664 1 Li s 52 2.734517 4 H s - 32 2.694089 2 H s 10 -2.290641 1 Li s - 29 2.130064 1 Li dzz 24 2.103439 1 Li dxx - 95 1.802114 6 Li px 97 1.772018 6 Li pz - 125 1.677825 7 Li py 67 1.657840 5 Li py + 14 3.444852 1 Li s 52 2.591592 4 H s + 32 2.511467 2 H s 10 -2.321075 1 Li s + 29 2.216467 1 Li dzz 24 2.185389 1 Li dxx + 95 1.842989 6 Li px 97 1.803719 6 Li pz + 125 1.643442 7 Li py 67 1.629356 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.688437D-01 - MO Center= 6.9D-02, -6.4D-01, 1.7D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.694832D-01 + MO Center= 6.2D-03, -6.0D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.085247 2 H s 52 -3.887831 4 H s - 33 -2.568795 2 H s 53 2.417045 4 H s - 131 -1.915947 7 Li s 73 1.888109 5 Li s - 127 1.474876 7 Li s 69 -1.406857 5 Li s - 125 1.262974 7 Li py 67 -1.237288 5 Li py + 32 4.233381 2 H s 52 -3.937297 4 H s + 33 -2.523603 2 H s 53 2.312316 4 H s + 131 -1.988964 7 Li s 73 1.951449 5 Li s + 127 1.502265 7 Li s 69 -1.417366 5 Li s + 125 1.244974 7 Li py 67 -1.201852 5 Li py - Vector 96 Occ=0.000000D+00 E= 4.701825D-01 - MO Center= -2.0D-01, -1.9D-01, -2.9D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.712844D-01 + MO Center= -2.1D-01, -1.7D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.151964 1 Li dxx 29 3.115094 1 Li dzz - 7 2.827539 1 Li px 9 2.786556 1 Li pz - 52 -2.493995 4 H s 32 -2.189126 2 H s - 53 2.124914 4 H s 6 -2.109609 1 Li s - 114 -2.115855 6 Li dxz 95 2.072321 6 Li px + 24 3.141360 1 Li dxx 29 3.090754 1 Li dzz + 7 2.705338 1 Li px 52 -2.666347 4 H s + 9 2.639491 1 Li pz 6 -2.289047 1 Li s + 32 -2.248070 2 H s 53 2.056768 4 H s + 114 -1.986243 6 Li dxz 95 1.904532 6 Li px - Vector 97 Occ=0.000000D+00 E= 5.124938D-01 - MO Center= 1.2D-01, 5.1D-01, 1.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.134583D-01 + MO Center= 1.2D-01, 4.7D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.712669 6 Li s 14 -4.096864 1 Li s - 33 2.966069 2 H s 53 2.978744 4 H s - 10 2.552970 1 Li s 42 -2.261622 3 H s - 98 -2.226061 6 Li s 127 -2.215856 7 Li s - 69 -2.199771 5 Li s 32 -2.102663 2 H s + 102 4.455571 6 Li s 14 -3.743485 1 Li s + 33 2.960569 2 H s 53 2.973140 4 H s + 10 2.563024 1 Li s 69 -2.242124 5 Li s + 42 -2.228434 3 H s 127 -2.237924 7 Li s + 98 -2.155492 6 Li s 52 -2.121064 4 H s + + Vector 98 Occ=0.000000D+00 E= 5.298692D-01 + MO Center= 1.9D-01, 1.1D+00, 1.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.110291 7 Li s 73 2.070140 5 Li s + 7 1.774049 1 Li px 9 -1.691944 1 Li pz + 68 -1.441665 5 Li pz 124 1.411100 7 Li px + 33 1.243313 2 H s 25 1.182017 1 Li dxy + 53 -1.184145 4 H s 28 -1.172387 1 Li dyz + + Vector 99 Occ=0.000000D+00 E= 5.405255D-01 + MO Center= 2.1D-01, 1.0D+00, 2.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.622330 6 Li s 14 -6.704818 1 Li s + 95 2.680284 6 Li px 97 2.674220 6 Li pz + 149 2.191928 8 H s 112 -2.127209 6 Li dxx + 43 2.115227 3 H s 117 -2.123666 6 Li dzz + 9 2.071484 1 Li pz 150 -2.029034 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.630959D-01 + MO Center= -1.0D-01, 4.8D-01, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.359319 1 Li s 102 -5.269834 6 Li s + 98 -4.136105 6 Li s 53 3.158087 4 H s + 33 3.093360 2 H s 42 2.655271 3 H s + 43 -2.634953 3 H s 6 2.563905 1 Li s + 150 2.433529 8 H s 149 -2.070060 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.718186D-01 + MO Center= -6.5D-01, -1.1D+00, -6.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.126221 1 Li pz 7 2.049309 1 Li px + 33 1.781946 2 H s 123 1.737307 7 Li s + 65 -1.678441 5 Li s 53 -1.660251 4 H s + 73 -1.429819 5 Li s 131 1.399980 7 Li s + 28 -1.174077 1 Li dyz 25 1.160259 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.309939D-01 + MO Center= -6.2D-02, -2.1D-01, -5.7D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.374184 1 Li s 94 3.322770 6 Li s + 131 -2.516365 7 Li s 73 -2.482180 5 Li s + 6 2.445020 1 Li s 8 -2.345133 1 Li py + 29 -2.229014 1 Li dzz 24 -2.217683 1 Li dxx + 27 -2.018666 1 Li dyy 68 1.920660 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.550066D-01 + MO Center= 5.2D-01, -1.0D+00, 8.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.845646 4 H s 32 -3.301074 2 H s + 97 1.360542 6 Li pz 65 -1.091704 5 Li s + 117 -0.929240 6 Li dzz 112 0.874330 6 Li dxx + 95 -0.834764 6 Li px 123 0.745242 7 Li s + 33 0.700405 2 H s 67 0.703863 5 Li py + + Vector 104 Occ=0.000000D+00 E= 7.567007D-01 + MO Center= -5.8D-02, -1.0D+00, 3.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.121443 6 Li s 14 3.014493 1 Li s + 32 -2.101787 2 H s 102 -1.925583 6 Li s + 10 1.906100 1 Li s 95 -1.450703 6 Li px + 7 -1.393039 1 Li px 9 -1.373051 1 Li pz + 98 -1.302691 6 Li s 24 -1.227771 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.865538D-01 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.509600 1 Li pz 7 2.476619 1 Li px + 29 -1.484506 1 Li dzz 24 1.459041 1 Li dxx + 32 1.278829 2 H s 52 -1.280813 4 H s + 127 -1.038111 7 Li s 25 1.026828 1 Li dxy + 28 -1.030581 1 Li dyz 69 1.024781 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.124112D-01 + MO Center= 1.2D-01, 9.4D-01, 1.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.824521 1 Li s 32 1.665605 2 H s + 52 1.651508 4 H s 10 -1.215297 1 Li s + 102 -1.126549 6 Li s 123 -0.984777 7 Li s + 65 -0.936441 5 Li s 7 -0.912498 1 Li px + 9 -0.915437 1 Li pz 98 0.880674 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.165979D-01 + MO Center= 2.2D-01, 3.6D-01, 2.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.089682 5 Li s 123 -1.092187 7 Li s + 117 -0.642808 6 Li dzz 112 0.624235 6 Li dxx + 37 -0.552741 2 H px 59 0.543431 4 H pz + 87 -0.520777 5 Li dyz 142 0.517565 7 Li dxy + 49 0.514587 3 H pz 156 -0.510564 8 H pz + + Vector 108 Occ=0.000000D+00 E= 8.273984D-01 + MO Center= 1.6D-01, 1.2D+00, 1.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.756164 2 H s 52 1.753238 4 H s + 98 1.680757 6 Li s 65 -1.452091 5 Li s + 123 -1.432879 7 Li s 10 -1.304081 1 Li s + 53 -1.022881 4 H s 33 -1.004532 2 H s + 102 -0.974745 6 Li s 73 0.772415 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.385097D-01 + MO Center= 2.2D-01, 1.4D+00, 1.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.573598 4 H s 32 1.449518 2 H s + 65 0.963040 5 Li s 123 -0.876810 7 Li s + 49 -0.695113 3 H pz 47 0.678747 3 H px + 87 -0.671499 5 Li dyz 156 0.665347 8 H pz + 154 -0.647038 8 H px 142 0.629218 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.479000D-01 + MO Center= 2.0D-01, 1.0D+00, 2.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.152677 6 Li s 32 -1.563239 2 H s + 52 -1.540913 4 H s 95 -0.908757 6 Li px + 155 0.882597 8 H py 97 -0.872822 6 Li pz + 48 -0.820754 3 H py 102 -0.774986 6 Li s + 33 0.699538 2 H s 53 0.700163 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.872895D-01 + MO Center= 1.8D-01, 2.2D-01, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.689217 6 Li s 102 1.176569 6 Li s + 65 -1.020148 5 Li s 123 -1.000187 7 Li s + 115 -0.988763 6 Li dyy 33 0.887185 2 H s + 53 0.878158 4 H s 48 0.694748 3 H py + 117 -0.633974 6 Li dzz 112 -0.628715 6 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.130132D+00 + MO Center= -4.9D-01, 1.5D-01, -5.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.028346 5 Li dxy 139 -1.013418 7 Li dyz + 65 0.775537 5 Li s 123 -0.773554 7 Li s + 84 -0.510706 5 Li dxy 77 -0.508130 5 Li dxx + 140 0.506036 7 Li dzz 145 0.503178 7 Li dyz + 79 0.498513 5 Li dxz 137 -0.474225 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.132951D+00 + MO Center= -5.0D-01, 1.8D-01, -4.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.742314 1 Li s 139 -1.154605 7 Li dyz + 78 -1.139407 5 Li dxy 10 1.012939 1 Li s + 73 -0.750585 5 Li s 131 -0.740838 7 Li s + 94 -0.669014 6 Li s 137 -0.636103 7 Li dxz + 79 -0.631754 5 Li dxz 145 0.633186 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.145336D+00 + MO Center= -3.2D-01, 1.2D-01, -5.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.009945 5 Li dxz 137 -0.933721 7 Li dxz + 33 0.643038 2 H s 53 -0.629883 4 H s + 65 0.621670 5 Li s 85 -0.555388 5 Li dxz + 123 -0.542986 7 Li s 80 -0.503535 5 Li dyy + 143 0.505545 7 Li dxz 69 0.479725 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.149471D+00 + MO Center= -3.5D-01, -2.1D-01, -1.3D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.040424 1 Li s 10 2.545641 1 Li s + 98 -1.409390 6 Li s 137 -0.993799 7 Li dxz + 123 -0.934559 7 Li s 65 -0.909382 5 Li s + 79 -0.913186 5 Li dxz 27 -0.885946 1 Li dyy + 14 -0.879993 1 Li s 143 0.647691 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.159896D+00 + MO Center= 4.3D-01, -1.0D+00, 3.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186924 1 Li s 10 2.137883 1 Li s + 24 -1.342096 1 Li dxx 29 -1.342362 1 Li dzz + 27 -1.332148 1 Li dyy 108 1.250581 6 Li dxz + 69 -1.173710 5 Li s 127 -1.154103 7 Li s + 65 -1.037760 5 Li s 114 -1.000932 6 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.162569D+00 + MO Center= -4.7D-01, -3.2D-02, -4.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.836273 5 Li s 123 -1.788186 7 Li s + 9 1.112221 1 Li pz 7 -1.091556 1 Li px + 84 0.886064 5 Li dxy 78 -0.878006 5 Li dxy + 145 -0.870994 7 Li dyz 139 0.860163 7 Li dyz + 33 -0.796559 2 H s 79 0.783081 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.163646D+00 + MO Center= 2.2D-01, -5.3D-01, 2.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.379392 6 Li s 102 -1.668370 6 Li s + 53 -1.631034 4 H s 33 -1.615217 2 H s + 98 1.341351 6 Li s 115 -1.056466 6 Li dyy + 10 0.914433 1 Li s 73 0.871983 5 Li s + 131 0.860328 7 Li s 32 -0.703058 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.173021D+00 + MO Center= 4.3D-01, -5.8D-01, -2.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.538088 5 Li s 123 -1.674787 7 Li s + 131 1.391596 7 Li s 32 1.383637 2 H s + 52 -1.342277 4 H s 53 -1.222765 4 H s + 73 -1.202816 5 Li s 81 0.969211 5 Li dyz + 69 0.894466 5 Li s 87 -0.861971 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.173736D+00 + MO Center= -2.4D-01, -8.4D-01, 4.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.859583 6 Li s 123 2.361487 7 Li s + 98 1.658508 6 Li s 10 -1.331427 1 Li s + 65 1.289241 5 Li s 117 -1.052389 6 Li dzz + 115 -1.042958 6 Li dyy 6 -1.017804 1 Li s + 33 -0.974454 2 H s 14 -0.864674 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.182515D+00 + MO Center= 1.2D-01, -4.1D-01, 4.8D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.865433 6 Li dxy 110 -0.856165 6 Li dyz + 127 -0.834613 7 Li s 69 0.801042 5 Li s + 131 0.798919 7 Li s 73 -0.781476 5 Li s + 113 -0.763332 6 Li dxy 116 0.761137 6 Li dyz + 82 -0.679314 5 Li dzz 135 0.654839 7 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.186035D+00 + MO Center= 1.9D-01, -8.5D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.265161 6 Li s 102 -1.114421 6 Li s + 6 -1.082896 1 Li s 114 1.082006 6 Li dxz + 115 -0.948427 6 Li dyy 108 -0.915736 6 Li dxz + 98 0.879153 6 Li s 14 0.770606 1 Li s + 110 0.763537 6 Li dyz 107 0.738349 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.193018D+00 + MO Center= -6.1D-01, -7.6D-01, -5.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.580736 6 Li s 98 -1.530220 6 Li s + 112 -1.311541 6 Li dxx 117 -1.304160 6 Li dzz + 33 1.121025 2 H s 115 -1.098600 6 Li dyy + 53 1.087636 4 H s 14 0.874232 1 Li s + 102 0.815687 6 Li s 73 -0.806459 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.204178D+00 + MO Center= 2.7D-01, -9.8D-01, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.774978 5 Li s 123 -1.780865 7 Li s + 110 0.958954 6 Li dyz 107 -0.938803 6 Li dxy + 86 -0.818920 5 Li dyy 144 0.810439 7 Li dyy + 83 -0.751297 5 Li dxx 146 0.748620 7 Li dzz + 33 -0.740485 2 H s 53 0.740916 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.214343D+00 + MO Center= -4.4D-01, -8.9D-01, -4.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.700197 6 Li s 123 -2.481439 7 Li s + 65 -2.468632 5 Li s 6 -2.086665 1 Li s + 98 1.956974 6 Li s 102 -1.524383 6 Li s + 26 -1.255298 1 Li dxz 69 -1.167081 5 Li s + 127 -1.164398 7 Li s 115 -1.115536 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.245490D+00 + MO Center= -8.1D-01, -1.2D+00, -7.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.974520 7 Li s 65 1.910586 5 Li s + 33 1.307872 2 H s 53 -1.159810 4 H s + 32 -1.143730 2 H s 73 -1.117763 5 Li s + 131 1.109584 7 Li s 52 0.982910 4 H s + 19 0.965657 1 Li dxy 25 -0.948862 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.248818D+00 + MO Center= -6.7D-01, -1.1D+00, -7.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.722753 1 Li s 22 -1.057910 1 Li dyz + 19 -0.924947 1 Li dxy 52 0.923466 4 H s + 53 -0.925670 4 H s 32 0.726983 2 H s + 33 -0.708818 2 H s 28 0.667301 1 Li dyz + 95 0.630057 6 Li px 97 0.611878 6 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.283099D+00 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.824556 6 Li s 10 -2.013680 1 Li s + 6 -1.685313 1 Li s 20 1.585093 1 Li dxz + 112 -1.399492 6 Li dxx 117 -1.396034 6 Li dzz + 115 -1.365415 6 Li dyy 26 -1.167554 1 Li dxz + 69 1.143045 5 Li s 127 1.148343 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.328004D+00 + MO Center= 2.3D-01, 2.5D+00, 2.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.250697 3 H s 148 -6.260688 8 H s + 47 2.745719 3 H px 49 2.736774 3 H pz + 154 2.728455 8 H px 156 2.719947 8 H pz + 14 1.562951 1 Li s 102 -1.466075 6 Li s + 6 -1.222257 1 Li s 42 1.130523 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.334834D+00 + MO Center= -8.9D-01, -1.2D+00, -8.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.450293 7 Li s 28 -1.394303 1 Li dyz + 25 1.373879 1 Li dxy 65 -1.377048 5 Li s + 9 -1.248743 1 Li pz 7 1.214979 1 Li px + 22 1.117615 1 Li dyz 19 -1.100426 1 Li dxy + 29 -0.777004 1 Li dzz 24 0.739983 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.368872D+00 + MO Center= 1.4D-01, -4.6D-01, 1.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 1.782695 8 H s 41 -1.673417 3 H s + 14 -1.595340 1 Li s 65 -1.488089 5 Li s + 123 -1.458785 7 Li s 102 1.388154 6 Li s + 81 -0.914602 5 Li dyz 136 -0.900322 7 Li dxy + 98 0.868293 6 Li s 47 -0.791631 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.417222D+00 + MO Center= 2.9D-01, -9.7D-01, 3.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.620027 5 Li s 123 -2.572779 7 Li s + 83 -1.104280 5 Li dxx 146 1.096291 7 Li dzz + 86 -0.956935 5 Li dyy 144 0.943231 7 Li dyy + 88 -0.925151 5 Li dzz 141 0.911152 7 Li dxx + 106 -0.752849 6 Li dxx 80 -0.734913 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.481871D+00 + MO Center= -3.9D-01, -4.2D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.630105 7 Li s 65 12.556554 5 Li s + 6 10.662082 1 Li s 94 8.605515 6 Li s + 141 -4.259435 7 Li dxx 88 -4.236351 5 Li dzz + 144 -4.209244 7 Li dyy 146 -4.201996 7 Li dzz + 83 -4.169556 5 Li dxx 86 -4.184957 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.506409D+00 + MO Center= -4.9D-01, 2.3D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.829608 5 Li s 123 -15.744630 7 Li s + 86 -5.205862 5 Li dyy 88 -5.219390 5 Li dzz + 83 -5.163889 5 Li dxx 141 5.189128 7 Li dxx + 144 5.174042 7 Li dyy 146 5.139432 7 Li dzz + 61 -2.728437 5 Li s 77 -2.710165 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542191D+00 + MO Center= 6.4D-01, -1.1D+00, 6.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.005117 6 Li s 65 -8.010073 5 Li s + 123 -8.021247 7 Li s 112 -7.139912 6 Li dxx + 117 -7.126420 6 Li dzz 115 -6.606576 6 Li dyy + 109 -3.603161 6 Li dyy 90 -3.521178 6 Li s + 106 -3.259900 6 Li dxx 111 -3.267607 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.597543D+00 + MO Center= -7.6D-01, -1.2D+00, -7.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.682339 1 Li s 24 -7.449719 1 Li dxx + 29 -7.447802 1 Li dzz 27 -6.991207 1 Li dyy + 123 -6.406814 7 Li s 65 -6.360711 5 Li s + 94 -6.020397 6 Li s 2 -3.641010 1 Li s + 21 -3.605583 1 Li dyy 18 -3.442846 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.242333D+00 + MO Center= 3.8D-01, 2.9D+00, 3.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.731233 1 Li s 148 1.971737 8 H s + 131 -1.852157 7 Li s 73 -1.842657 5 Li s + 149 -1.264050 8 H s 147 -1.242758 8 H s + 42 -1.058871 3 H s 41 1.001522 3 H s + 40 -0.990164 3 H s 43 0.679458 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.341238D+00 + MO Center= 2.6D-01, 2.8D+00, 2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.287144 6 Li s 41 3.806291 3 H s + 148 -3.448942 8 H s 14 -3.295864 1 Li s + 42 -2.303899 3 H s 149 1.993009 8 H s + 43 1.834604 3 H s 150 -1.617989 8 H s + 40 -1.210260 3 H s 147 0.961345 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.362448D+00 + MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.788153 4 H s 32 2.773730 2 H s + 33 -2.031367 2 H s 53 -2.033523 4 H s + 31 -1.960864 2 H s 51 -1.968624 4 H s + 98 1.490062 6 Li s 30 1.154588 2 H s + 50 1.158924 4 H s 69 0.939331 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.384771D+00 + MO Center= 1.7D-01, -1.3D+00, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.929343 2 H s 52 -2.921183 4 H s + 31 -1.983688 2 H s 51 1.976225 4 H s + 33 -1.549162 2 H s 53 1.536858 4 H s + 30 1.167763 2 H s 50 -1.163199 4 H s + 97 -0.545902 6 Li pz 95 0.537822 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.219128D+00 + MO Center= 3.1D-01, 2.9D+00, 3.3D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.648553 1 Li s 148 0.623526 8 H s + 41 0.595550 3 H s 44 0.524998 3 H px + 46 0.523163 3 H pz 151 -0.517209 8 H px + 153 -0.516119 8 H pz 42 -0.448854 3 H s + 47 -0.416752 3 H px 123 -0.417732 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.521430D+00 + MO Center= 3.4D-01, 2.9D+00, 3.6D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.621294 8 H px 153 -0.623422 8 H pz + 44 0.563940 3 H px 46 -0.566134 3 H pz + 65 -0.564683 5 Li s 123 0.556544 7 Li s + 131 0.425704 7 Li s 73 -0.419394 5 Li s + 69 0.395322 5 Li s 127 -0.396239 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.545045D+00 + MO Center= 3.5D-01, 2.8D+00, 3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.976214 7 Li s 65 0.958945 5 Li s + 152 0.889111 8 H py 45 0.783443 3 H py + 102 0.564251 6 Li s 6 -0.533435 1 Li s + 155 -0.459948 8 H py 48 -0.411622 3 H py + 27 0.406984 1 Li dyy 141 -0.391236 7 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.742772D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.082589 2 H s 52 -1.087151 4 H s + 35 -0.782345 2 H py 55 0.783884 4 H py + 38 0.539414 2 H py 58 -0.540744 4 H py + 56 0.413121 4 H pz 34 -0.403270 2 H px + 65 0.356567 5 Li s 97 -0.354647 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.758668D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.893894 6 Li s 32 0.858828 2 H s + 52 0.860961 4 H s 35 -0.759151 2 H py + 55 -0.751528 4 H py 14 -0.570859 1 Li s + 38 0.528222 2 H py 10 -0.523272 1 Li s + 58 0.523186 4 H py 95 0.479752 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.812826D+00 + MO Center= -6.8D-02, -1.2D+00, 3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.535820 1 Li s 14 -1.170245 1 Li s + 36 -0.911800 2 H pz 32 -0.855485 2 H s + 102 0.826637 6 Li s 54 -0.745192 4 H px + 65 0.722200 5 Li s 52 -0.702626 4 H s + 39 0.683187 2 H pz 123 0.673405 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.815811D+00 + MO Center= 3.5D-01, -4.1D-01, -3.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.870508 4 H px 52 0.739402 4 H s + 36 -0.710080 2 H pz 7 -0.675583 1 Li px + 57 -0.653860 4 H px 32 -0.595713 2 H s + 9 0.578430 1 Li pz 39 0.533232 2 H pz + 123 -0.353440 7 Li s 29 0.342403 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.821477D+00 + MO Center= 2.9D-01, 2.0D+00, 2.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.601795 4 H s 44 -0.592508 3 H px + 46 0.594020 3 H pz 32 0.571888 2 H s + 151 0.549356 8 H px 153 -0.550860 8 H pz + 47 0.433840 3 H px 49 -0.435140 3 H pz + 54 -0.435100 4 H px 154 -0.409211 8 H px + + Vector 149 Occ=0.000000D+00 E= 3.835588D+00 + MO Center= 2.8D-01, 2.9D+00, 3.0D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.955671 3 H py 152 -0.858391 8 H py + 48 -0.714812 3 H py 155 0.652795 8 H py + 65 0.643029 5 Li s 123 0.629066 7 Li s + 98 0.560210 6 Li s 10 -0.444292 1 Li s + 94 -0.442771 6 Li s 102 -0.419707 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.944105D+00 + MO Center= 2.4D-01, -1.3D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.537639 6 Li s 56 0.807435 4 H pz + 34 0.777760 2 H px 59 -0.699437 4 H pz + 37 -0.672978 2 H px 14 0.622273 1 Li s + 65 -0.563276 5 Li s 123 -0.535830 7 Li s + 98 -0.511658 6 Li s 102 -0.422127 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.958888D+00 + MO Center= 1.1D-01, -1.3D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.843747 7 Li s 34 0.835013 2 H px + 65 0.817569 5 Li s 56 -0.803656 4 H pz + 37 -0.745218 2 H px 59 0.717293 4 H pz + 35 -0.438080 2 H py 55 0.430810 4 H py + 38 0.388455 2 H py 58 -0.382524 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.304896D+00 + MO Center= -1.5D-01, -5.1D-01, -1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.655858 5 Li s 123 2.626188 7 Li s + 94 2.463218 6 Li s 6 -1.989876 1 Li s + 60 -0.882572 5 Li s 118 -0.872819 7 Li s + 89 -0.830322 6 Li s 88 -0.685072 5 Li dzz + 61 0.678946 5 Li s 141 -0.677615 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.331820D+00 + MO Center= -4.7D-01, 1.5D-01, -4.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.434310 5 Li s 123 -3.432507 7 Li s + 60 -1.141959 5 Li s 118 1.139656 7 Li s + 73 0.953685 5 Li s 131 -0.954733 7 Li s + 88 -0.918059 5 Li dzz 141 0.918011 7 Li dxx + 86 -0.911781 5 Li dyy 144 0.911212 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368684D+00 + MO Center= -3.2D-01, -8.0D-01, -2.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.668392 1 Li s 94 -1.921423 6 Li s + 123 1.929940 7 Li s 65 1.884870 5 Li s + 14 1.118269 1 Li s 1 -0.961335 1 Li s + 89 0.789151 6 Li s 2 0.777155 1 Li s + 102 -0.771462 6 Li s 118 -0.737170 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.398468D+00 + MO Center= 1.1D-02, -1.4D+00, 2.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.407752 1 Li s 94 3.051236 6 Li s + 1 -1.123910 1 Li s 89 -1.121342 6 Li s + 90 0.900822 6 Li s 2 0.870423 1 Li s + 24 -0.867766 1 Li dxx 27 -0.865515 1 Li dyy + 29 -0.866472 1 Li dzz 112 -0.824907 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.928132D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.684005 8 H s 41 1.664106 3 H s + 102 -1.349235 6 Li s 14 1.229818 1 Li s + 47 0.969185 3 H px 49 0.965981 3 H pz + 154 0.964906 8 H px 156 0.962049 8 H pz + 44 -0.834585 3 H px 46 -0.831866 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783809D+00 - MO Center= 1.5D+00, 2.0D-01, -2.4D+00, r^2= 1.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.782707D+00 + MO Center= 1.5D+00, 1.9D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586771 5 Li s 61 0.437153 5 Li s + 60 0.586867 5 Li s 61 0.437298 5 Li s + 65 0.078649 5 Li s 131 0.039097 7 Li s + 83 -0.033603 5 Li dxx 86 -0.032945 5 Li dyy + 88 -0.033049 5 Li dzz 14 -0.025039 1 Li s + 73 -0.025096 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783726D+00 - MO Center= -2.4D+00, 1.8D-01, 1.5D+00, r^2= 1.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.782556D+00 + MO Center= -2.4D+00, 1.7D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586766 7 Li s 119 0.437176 7 Li s + 118 0.586866 7 Li s 119 0.437303 7 Li s + 123 0.078671 7 Li s 73 0.039719 5 Li s + 146 -0.033666 7 Li dzz 141 -0.033014 7 Li dxx + 144 -0.032924 7 Li dyy 131 -0.026129 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764973D+00 + Vector 3 Occ=1.000000D+00 E=-1.768423D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587114 6 Li s 90 0.435054 6 Li s + 89 0.587220 6 Li s 90 0.435169 6 Li s + 94 0.088984 6 Li s 112 -0.040384 6 Li dxx + 117 -0.040295 6 Li dzz 115 -0.036504 6 Li dyy + 98 0.029518 6 Li s 14 -0.026395 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760064D+00 + Vector 4 Occ=1.000000D+00 E=-1.758959D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587164 1 Li s 2 0.433425 1 Li s + 1 0.587255 1 Li s 2 0.433499 1 Li s + 6 0.097854 1 Li s 10 0.046862 1 Li s + 24 -0.046373 1 Li dxx 29 -0.046404 1 Li dzz + 27 -0.043263 1 Li dyy 14 -0.032068 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.754779D-01 - MO Center= 3.0D-01, 2.9D+00, 3.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.755812D-01 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247600 3 H s 148 0.243345 8 H s - 42 0.195415 3 H s 149 0.193958 8 H s - 40 0.181871 3 H s 147 0.181293 8 H s + 41 0.247598 3 H s 148 0.243409 8 H s + 42 0.194636 3 H s 149 0.193225 8 H s + 40 0.182244 3 H s 147 0.181712 8 H s + 14 -0.128958 1 Li s 73 0.080212 5 Li s + 131 0.080539 7 Li s 10 -0.050236 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.854376D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.853700D-01 + MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.270296 2 H s 52 0.270571 4 H s - 94 0.207808 6 Li s 6 0.188085 1 Li s - 31 0.167223 2 H s 51 0.167230 4 H s + 52 0.274159 4 H s 32 0.271643 2 H s + 94 0.208739 6 Li s 6 0.189083 1 Li s + 51 0.167873 4 H s 31 0.166497 2 H s + 65 0.131147 5 Li s 123 0.129898 7 Li s + 33 -0.124350 2 H s 53 -0.124777 4 H s - Vector 7 Occ=1.000000D+00 E=-2.594604D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.593309D-01 + MO Center= 1.3D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.295772 2 H s 52 -0.295892 4 H s - 31 0.189062 2 H s 51 -0.189005 4 H s - 65 -0.156667 5 Li s 123 0.156595 7 Li s + 32 0.298940 2 H s 52 -0.297048 4 H s + 31 0.189661 2 H s 51 -0.188466 4 H s + 65 -0.156490 5 Li s 123 0.156883 7 Li s + 30 0.125568 2 H s 50 -0.124736 4 H s + 61 0.058197 5 Li s 119 -0.058318 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.592290D-01 - MO Center= -7.3D-01, 7.5D-01, -8.0D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.587254D-01 + MO Center= -6.3D-01, 7.3D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.416150 5 Li s 123 0.408649 7 Li s - 69 0.392795 5 Li s 127 0.385462 7 Li s - 14 0.260902 1 Li s 102 -0.228375 6 Li s - 98 -0.187287 6 Li s 68 -0.164070 5 Li pz - 124 -0.160784 7 Li px + 65 0.428184 5 Li s 69 0.403852 5 Li s + 123 0.400735 7 Li s 127 0.373879 7 Li s + 14 0.263922 1 Li s 102 -0.229981 6 Li s + 98 -0.190307 6 Li s 68 -0.169539 5 Li pz + 124 -0.157942 7 Li px 10 0.142020 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.563889D-01 - MO Center= -6.4D-01, 8.9D-01, -5.5D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.558149D-01 + MO Center= -7.8D-01, 8.8D-01, -4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.448629 7 Li s 69 -0.441068 5 Li s - 123 0.409804 7 Li s 65 -0.403100 5 Li s - 73 -0.345497 5 Li s 131 0.346344 7 Li s - 124 -0.173692 7 Li px 68 0.171194 5 Li pz - 33 -0.150239 2 H s + 127 0.459313 7 Li s 69 -0.433739 5 Li s + 123 0.421307 7 Li s 65 -0.394573 5 Li s + 73 -0.346820 5 Li s 131 0.348220 7 Li s + 124 -0.178815 7 Li px 68 0.168263 5 Li pz + 33 -0.161851 2 H s 53 0.155096 4 H s - Vector 10 Occ=0.000000D+00 E=-1.420536D-01 - MO Center= 1.2D+00, -1.1D+00, 1.2D+00, r^2= 1.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.429638D-01 + MO Center= 1.5D+00, -1.2D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.641933 6 Li s 102 0.483848 6 Li s - 6 -0.281157 1 Li s 94 0.245869 6 Li s - 14 -0.223074 1 Li s 43 -0.176831 3 H s - 33 -0.161210 2 H s 53 -0.161582 4 H s - 150 0.153531 8 H s + 98 0.676321 6 Li s 102 0.440932 6 Li s + 94 0.267898 6 Li s 6 -0.252171 1 Li s + 53 -0.187015 4 H s 33 -0.185471 2 H s + 43 -0.165820 3 H s 14 -0.142928 1 Li s + 150 0.142138 8 H s 99 0.137927 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.305238D-01 - MO Center= -3.9D-01, -2.4D+00, -4.0D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.307502D-01 + MO Center= -6.0D-01, -2.3D+00, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.733310 1 Li s 98 0.522112 6 Li s - 10 0.395567 1 Li s 33 -0.379745 2 H s - 53 -0.380046 4 H s 73 -0.283782 5 Li s - 131 -0.284040 7 Li s 6 0.234658 1 Li s - 12 -0.210392 1 Li py + 14 0.794636 1 Li s 98 0.443586 6 Li s + 10 0.415130 1 Li s 53 -0.359965 4 H s + 33 -0.357774 2 H s 131 -0.274350 7 Li s + 73 -0.271875 5 Li s 6 0.252645 1 Li s + 12 -0.214348 1 Li py 102 -0.141563 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.110692D-01 - MO Center= -1.9D-01, -7.1D-01, -2.0D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.109142D-01 + MO Center= -2.0D-01, -7.1D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.085774 1 Li s 102 -0.631616 6 Li s - 100 -0.329149 6 Li py 98 -0.286913 6 Li s - 70 0.245211 5 Li px 130 0.245692 7 Li pz - 71 -0.196154 5 Li py 129 -0.195526 7 Li py - 73 -0.181148 5 Li s 131 -0.173075 7 Li s + 14 1.085143 1 Li s 102 -0.571763 6 Li s + 100 -0.328127 6 Li py 98 -0.276108 6 Li s + 70 0.252252 5 Li px 130 0.249608 7 Li pz + 73 -0.206089 5 Li s 131 -0.198829 7 Li s + 71 -0.194717 5 Li py 129 -0.191600 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.078468D-01 - MO Center= -1.3D-01, -8.1D-02, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.075570D-01 + MO Center= -9.2D-02, -9.3D-02, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.025211 5 Li s 131 -1.026309 7 Li s - 33 0.467446 2 H s 53 -0.467042 4 H s - 128 -0.391056 7 Li px 72 0.388272 5 Li pz - 69 0.322774 5 Li s 127 -0.323306 7 Li s - 17 0.302532 1 Li pz 15 -0.296639 1 Li px + 131 -1.059370 7 Li s 73 1.053580 5 Li s + 33 0.491577 2 H s 53 -0.493466 4 H s + 72 0.389154 5 Li pz 128 -0.387900 7 Li px + 69 0.329393 5 Li s 127 -0.328608 7 Li s + 17 0.315629 1 Li pz 15 -0.308696 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.016642D-01 - MO Center= 5.7D-01, -4.0D-02, 5.5D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.016508D-01 + MO Center= 5.9D-01, -6.7D-02, 5.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.000987 6 Li s 14 -1.399719 1 Li s - 43 -1.075919 3 H s 150 1.006431 8 H s - 100 0.598402 6 Li py 10 0.434572 1 Li s - 53 -0.352360 4 H s 104 0.350272 6 Li py - 33 -0.345612 2 H s 103 -0.321615 6 Li px + 102 1.971107 6 Li s 14 -1.313609 1 Li s + 43 -1.060935 3 H s 150 0.989257 8 H s + 100 0.618725 6 Li py 10 0.437846 1 Li s + 53 -0.347836 4 H s 33 -0.339780 2 H s + 104 0.338036 6 Li py 103 -0.317655 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.685335D-02 - MO Center= 3.7D-02, -9.7D-01, 4.5D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.687108D-02 + MO Center= 2.1D-02, -9.9D-01, 4.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.546452 2 H s 53 -0.541031 4 H s - 73 0.517414 5 Li s 131 -0.517812 7 Li s - 129 0.471946 7 Li py 71 -0.469210 5 Li py - 101 -0.379076 6 Li pz 99 0.376012 6 Li px - 130 -0.297742 7 Li pz 70 0.294229 5 Li px + 33 0.538112 2 H s 53 -0.529929 4 H s + 73 0.530427 5 Li s 131 -0.521548 7 Li s + 71 -0.467268 5 Li py 129 0.467816 7 Li py + 99 0.380554 6 Li px 101 -0.382025 6 Li pz + 130 -0.289185 7 Li pz 70 0.283334 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.991836D-02 - MO Center= -1.7D-01, 2.3D-01, -1.5D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.986243D-02 + MO Center= -1.8D-01, 2.3D-01, -1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.465348 1 Li s 102 -1.208716 6 Li s - 129 -0.469644 7 Li py 71 -0.465665 5 Li py - 150 -0.448455 8 H s 10 -0.410546 1 Li s - 98 0.377019 6 Li s 12 0.371384 1 Li py - 100 0.330156 6 Li py 73 -0.299468 5 Li s + 14 1.415866 1 Li s 102 -1.354818 6 Li s + 129 -0.462197 7 Li py 71 -0.456580 5 Li py + 150 -0.452295 8 H s 10 -0.404936 1 Li s + 12 0.377950 1 Li py 98 0.356413 6 Li s + 103 0.318009 6 Li px 105 0.313879 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.438908D-02 - MO Center= 2.2D-01, 2.4D+00, 2.3D-01, r^2= 2.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.385219D-02 + MO Center= 2.7D-01, 2.4D+00, 2.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.670594 1 Li s 73 -4.102973 5 Li s - 131 -4.105261 7 Li s 102 -2.305737 6 Li s - 16 1.048734 1 Li py 134 0.843891 7 Li pz - 74 0.832610 5 Li px 10 0.824213 1 Li s - 150 -0.814586 8 H s 15 0.720535 1 Li px + 14 9.530342 1 Li s 73 -3.932794 5 Li s + 131 -3.888885 7 Li s 102 -2.584921 6 Li s + 16 1.015881 1 Li py 10 0.834726 1 Li s + 74 0.801999 5 Li px 134 0.803071 7 Li pz + 150 -0.799044 8 H s 15 0.699579 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.300128D-02 - MO Center= 4.6D-01, -9.8D-01, 3.8D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.306733D-02 + MO Center= 4.5D-01, -9.8D-01, 4.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.196751 5 Li s 131 -1.071415 7 Li s - 33 0.980926 2 H s 53 -0.978958 4 H s - 99 0.804603 6 Li px 101 -0.803548 6 Li pz - 130 0.479095 7 Li pz 70 -0.463724 5 Li px - 76 0.430794 5 Li pz 134 0.418972 7 Li pz + 73 1.042098 5 Li s 131 -1.013152 7 Li s + 53 -0.978608 4 H s 33 0.967981 2 H s + 101 -0.831356 6 Li pz 99 0.823620 6 Li px + 130 0.485960 7 Li pz 70 -0.475051 5 Li px + 134 0.413167 7 Li pz 74 -0.394713 5 Li px - Vector 19 Occ=0.000000D+00 E=-7.219091D-02 - MO Center= 3.5D-01, -1.8D-01, 4.0D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.218097D-02 + MO Center= 3.9D-01, -3.0D-01, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.264600 6 Li s 131 -2.112913 7 Li s - 73 -2.043695 5 Li s 150 1.701393 8 H s - 43 -1.536513 3 H s 98 1.334863 6 Li s - 10 0.889454 1 Li s 69 -0.832302 5 Li s - 127 -0.829185 7 Li s 104 0.796406 6 Li py + 102 2.802310 6 Li s 131 -1.864238 7 Li s + 73 -1.831678 5 Li s 150 1.683237 8 H s + 43 -1.474325 3 H s 98 1.203629 6 Li s + 10 1.028255 1 Li s 69 -0.889198 5 Li s + 127 -0.880363 7 Li s 128 -0.748300 7 Li px - Vector 20 Occ=0.000000D+00 E=-6.528641D-02 - MO Center= 5.1D-01, -1.1D+00, 4.8D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.501381D-02 + MO Center= 5.0D-01, -9.2D-01, 4.6D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.763245 6 Li s 14 -3.090792 1 Li s - 73 -3.026578 5 Li s 131 -3.028843 7 Li s - 43 -1.705718 3 H s 103 -1.368852 6 Li px - 105 -1.355680 6 Li pz 150 1.330729 8 H s - 10 -1.028500 1 Li s 98 0.994047 6 Li s + 102 9.983873 6 Li s 73 -3.459733 5 Li s + 131 -3.456905 7 Li s 14 -2.502648 1 Li s + 43 -1.780786 3 H s 103 -1.400944 6 Li px + 105 -1.392012 6 Li pz 150 1.378061 8 H s + 98 1.033298 6 Li s 33 -0.987945 2 H s - Vector 21 Occ=0.000000D+00 E=-6.265722D-02 - MO Center= -9.4D-01, -2.6D+00, -9.5D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.228157D-02 + MO Center= -9.0D-01, -2.6D+00, -9.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.794690 6 Li s 10 1.778616 1 Li s - 14 -1.542762 1 Li s 73 -1.107209 5 Li s - 131 -1.062302 7 Li s 98 -1.042303 6 Li s - 15 -0.785311 1 Li px 17 -0.750454 1 Li pz - 33 0.750461 2 H s 53 0.749865 4 H s + 102 2.996039 6 Li s 14 -2.247580 1 Li s + 10 1.765062 1 Li s 98 -1.009890 6 Li s + 15 -0.893630 1 Li px 73 -0.882678 5 Li s + 17 -0.851298 1 Li pz 131 -0.801702 7 Li s + 33 0.785221 2 H s 53 0.786711 4 H s - Vector 22 Occ=0.000000D+00 E=-6.142491D-02 - MO Center= 5.6D-01, 1.0D-01, 5.8D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.138610D-02 + MO Center= 4.8D-01, 1.2D-01, 5.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.681262 7 Li s 73 2.590100 5 Li s - 103 -1.367894 6 Li px 105 1.369551 6 Li pz - 132 -1.122213 7 Li px 76 1.102059 5 Li pz - 101 1.050607 6 Li pz 99 -1.032514 6 Li px - 17 -0.949443 1 Li pz 15 0.918462 1 Li px + 131 -2.919984 7 Li s 73 2.777900 5 Li s + 103 -1.304655 6 Li px 105 1.306277 6 Li pz + 132 -1.153346 7 Li px 76 1.125110 5 Li pz + 101 1.028156 6 Li pz 99 -1.003010 6 Li px + 13 -0.851094 1 Li pz 17 -0.852942 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.483154D-02 - MO Center= 2.0D+00, -2.9D-01, 1.9D+00, r^2= 3.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.434469D-02 + MO Center= 2.1D+00, -3.6D-01, 2.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.623543 1 Li s 102 -8.159203 6 Li s - 73 -3.892426 5 Li s 131 -3.862463 7 Li s - 10 3.496863 1 Li s 103 2.008937 6 Li px - 15 1.992091 1 Li px 17 1.967938 1 Li pz - 105 1.970302 6 Li pz 150 -1.806929 8 H s + 14 16.035936 1 Li s 102 -8.485306 6 Li s + 10 3.583719 1 Li s 73 -3.463739 5 Li s + 131 -3.438037 7 Li s 103 2.057378 6 Li px + 105 2.005810 6 Li pz 98 -1.994558 6 Li s + 15 1.954909 1 Li px 17 1.947600 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.288326D-02 - MO Center= -1.5D-01, 1.5D+00, -2.3D+00, r^2= 5.1D+01 + Vector 24 Occ=0.000000D+00 E=-5.237132D-02 + MO Center= -2.6D-02, 5.9D-01, -1.7D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.161394 6 Li s 76 -0.934825 5 Li pz - 15 -0.908819 1 Li px 72 -0.755596 5 Li pz - 105 -0.751246 6 Li pz 33 -0.690877 2 H s - 69 -0.665077 5 Li s 128 0.659216 7 Li px - 132 0.632836 7 Li px 11 -0.588171 1 Li px + 102 5.131171 6 Li s 131 -2.903236 7 Li s + 73 -2.766649 5 Li s 98 2.126696 6 Li s + 14 1.103091 1 Li s 43 -1.093973 3 H s + 16 1.021196 1 Li py 134 0.995512 7 Li pz + 74 0.989330 5 Li px 76 -0.920005 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.277177D-02 - MO Center= -1.9D+00, 6.4D-01, 2.2D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.207663D-02 + MO Center= -2.1D+00, 1.5D+00, -3.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.236202 6 Li s 131 -2.959907 7 Li s - 73 -2.924317 5 Li s 98 2.202705 6 Li s - 43 -1.212400 3 H s 103 -1.129418 6 Li px - 17 -1.085286 1 Li pz 134 1.027180 7 Li pz - 16 1.007428 1 Li py 74 0.987109 5 Li px + 17 0.935486 1 Li pz 73 0.877085 5 Li s + 132 0.815523 7 Li px 128 0.753576 7 Li px + 102 -0.725503 6 Li s 15 -0.708152 1 Li px + 127 0.673259 7 Li s 53 0.667472 4 H s + 72 -0.657319 5 Li pz 103 0.590294 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.792929D-02 - MO Center= -6.7D-01, -2.2D+00, -6.3D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.722919D-02 + MO Center= -8.2D-01, -2.0D+00, -7.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.403305 1 Li s 102 -4.086716 6 Li s - 15 1.502388 1 Li px 17 1.424559 1 Li pz - 10 1.249449 1 Li s 33 -0.919624 2 H s - 53 -0.909010 4 H s 150 -0.862796 8 H s - 16 0.792837 1 Li py 43 0.744245 3 H s + 14 4.801233 1 Li s 102 -4.593432 6 Li s + 10 1.417894 1 Li s 15 1.411874 1 Li px + 17 1.327743 1 Li pz 33 -0.955751 2 H s + 53 -0.946803 4 H s 150 -0.883711 8 H s + 11 0.781716 1 Li px 13 0.759049 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.717231D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.662454D-02 + MO Center= -1.2D+00, -1.7D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.674025 7 Li s 73 4.633363 5 Li s - 17 2.395215 1 Li pz 15 -2.303022 1 Li px - 76 0.739613 5 Li pz 132 -0.738343 7 Li px - 127 -0.642216 7 Li s 69 0.619388 5 Li s - 53 -0.436271 4 H s 33 0.413990 2 H s + 131 -4.651094 7 Li s 73 4.609926 5 Li s + 17 2.405073 1 Li pz 15 -2.315536 1 Li px + 76 0.751685 5 Li pz 132 -0.745327 7 Li px + 127 -0.702100 7 Li s 69 0.676874 5 Li s + 53 -0.447684 4 H s 13 0.430047 1 Li pz - Vector 28 Occ=0.000000D+00 E=-4.282537D-02 - MO Center= -1.9D-01, -9.0D-01, -2.0D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.186468D-02 + MO Center= -1.2D-01, -9.3D-01, -1.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.093379 6 Li s 131 -7.582269 7 Li s - 73 -7.494908 5 Li s 14 3.599688 1 Li s - 16 2.758312 1 Li py 104 2.350850 6 Li py - 10 -2.248157 1 Li s 103 -1.845726 6 Li px - 105 -1.799058 6 Li pz 76 -1.193188 5 Li pz + 102 10.636211 6 Li s 131 -6.890551 7 Li s + 73 -6.683840 5 Li s 14 3.521871 1 Li s + 16 2.605177 1 Li py 10 -2.302205 1 Li s + 104 2.185905 6 Li py 103 -1.629336 6 Li px + 105 -1.576656 6 Li pz 98 1.219785 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.037151D-02 - MO Center= 5.0D-01, -1.5D+00, 4.3D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-3.973779D-02 + MO Center= 5.1D-01, -1.5D+00, 4.2D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.383591 7 Li s 73 3.191654 5 Li s - 132 -1.276900 7 Li px 76 1.255318 5 Li pz - 134 1.117327 7 Li pz 74 -1.088409 5 Li px - 103 -0.929961 6 Li px 105 0.922367 6 Li pz - 75 0.810183 5 Li py 133 -0.793517 7 Li py + 131 2.125764 7 Li s 73 -1.847846 5 Li s + 132 1.140086 7 Li px 76 -1.095335 5 Li pz + 75 -1.013834 5 Li py 133 0.970644 7 Li py + 103 0.868113 6 Li px 105 -0.868075 6 Li pz + 134 -0.867134 7 Li pz 15 -0.851325 1 Li px - Vector 30 Occ=0.000000D+00 E=-3.974497D-02 - MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E=-3.881872D-02 + MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.288873 1 Li s 73 -8.881618 5 Li s - 131 -8.801337 7 Li s 102 7.832632 6 Li s - 16 3.188646 1 Li py 76 -2.067404 5 Li pz - 132 -2.036574 7 Li px 15 1.622016 1 Li px - 17 1.611930 1 Li pz 98 1.442976 6 Li s + 14 10.347569 1 Li s 73 -8.981552 5 Li s + 131 -9.025483 7 Li s 102 8.109148 6 Li s + 16 3.243346 1 Li py 76 -2.070549 5 Li pz + 132 -2.042373 7 Li px 17 1.542835 1 Li pz + 15 1.492435 1 Li px 98 1.456216 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.574343D-02 - MO Center= -1.9D-01, -1.5D+00, -1.5D-01, r^2= 5.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.525484D-02 + MO Center= -1.7D-01, -1.5D+00, -1.4D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.149437 7 Li s 73 23.746083 5 Li s - 17 7.334134 1 Li pz 15 -7.200767 1 Li px - 133 3.977604 7 Li py 75 -3.938753 5 Li py - 127 -3.771591 7 Li s 69 3.752424 5 Li s - 134 3.474848 7 Li pz 74 -3.363645 5 Li px + 73 23.106858 5 Li s 131 -23.140264 7 Li s + 17 7.037908 1 Li pz 15 -6.927763 1 Li px + 69 3.906142 5 Li s 127 -3.900333 7 Li s + 75 -3.763244 5 Li py 133 3.753195 7 Li py + 134 3.342136 7 Li pz 74 -3.281796 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.484310D-02 - MO Center= 5.1D-01, -6.5D-01, 4.7D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.367426D-02 + MO Center= 5.3D-01, -6.7D-01, 5.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.304262 1 Li s 73 -20.888102 5 Li s - 131 -20.441867 7 Li s 102 12.816606 6 Li s - 76 -3.444473 5 Li pz 132 -3.359549 7 Li px - 75 3.277507 5 Li py 133 3.172462 7 Li py - 74 3.152080 5 Li px 134 3.159521 7 Li pz + 14 30.722745 1 Li s 73 -20.495496 5 Li s + 131 -20.404723 7 Li s 102 10.984859 6 Li s + 76 -3.379543 5 Li pz 132 -3.325222 7 Li px + 134 3.194419 7 Li pz 75 3.174059 5 Li py + 74 3.140863 5 Li px 133 3.133395 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.778468D-02 - MO Center= -7.0D-01, -7.8D-01, -7.1D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.719571D-02 + MO Center= -7.2D-01, -7.8D-01, -7.3D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.514730 1 Li s 102 -13.629004 6 Li s - 16 4.689457 1 Li py 131 -4.293653 7 Li s - 73 -4.167678 5 Li s 104 -3.616728 6 Li py - 74 2.957438 5 Li px 134 2.926353 7 Li pz - 132 1.936428 7 Li px 76 1.923472 5 Li pz + 14 21.897168 1 Li s 102 -13.932133 6 Li s + 16 4.498229 1 Li py 131 -3.788602 7 Li s + 73 -3.747121 5 Li s 104 -3.564137 6 Li py + 74 2.839946 5 Li px 134 2.777384 7 Li pz + 132 1.975676 7 Li px 76 1.954629 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.618259D-02 - MO Center= 6.1D-01, -7.2D-01, 6.0D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.556054D-02 + MO Center= 5.2D-01, -6.9D-01, 5.4D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.339276 6 Li pz 103 4.256882 6 Li px - 74 -3.315410 5 Li px 134 3.314431 7 Li pz - 15 -2.801119 1 Li px 17 2.813513 1 Li pz - 73 1.418222 5 Li s 131 -1.388648 7 Li s - 101 1.193091 6 Li pz 99 -1.178666 6 Li px + 105 -4.289045 6 Li pz 103 4.186596 6 Li px + 134 3.130580 7 Li pz 74 -3.110049 5 Li px + 15 -2.374491 1 Li px 17 2.370316 1 Li pz + 132 1.192635 7 Li px 76 -1.115340 5 Li pz + 101 1.089621 6 Li pz 99 -1.074191 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.509230D-02 - MO Center= 1.2D+00, -1.7D+00, 1.2D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.400173D-02 + MO Center= 1.5D+00, -1.7D+00, 1.5D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 53.558930 1 Li s 102 -45.812785 6 Li s - 103 8.431034 6 Li px 105 8.252879 6 Li pz - 15 8.149500 1 Li px 17 8.036562 1 Li pz - 73 -3.922675 5 Li s 131 -3.731596 7 Li s - 10 -3.459488 1 Li s 16 1.725701 1 Li py + 14 51.591416 1 Li s 102 -46.036462 6 Li s + 103 8.569581 6 Li px 105 8.363275 6 Li pz + 15 8.021380 1 Li px 17 7.873248 1 Li pz + 10 -3.070796 1 Li s 73 -2.899542 5 Li s + 131 -2.581880 7 Li s 16 1.570674 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.322812D-02 - MO Center= -1.3D+00, 1.5D+00, -1.2D+00, r^2= 8.6D+01 + Vector 36 Occ=0.000000D+00 E=-2.179310D-02 + MO Center= -1.3D+00, 1.1D+00, -1.3D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.968863 5 Li s 131 -19.891517 7 Li s - 76 5.285892 5 Li pz 132 -5.249524 7 Li px - 105 3.052088 6 Li pz 103 -2.878486 6 Li px - 75 -2.858478 5 Li py 133 2.819328 7 Li py - 134 2.792273 7 Li pz 74 -2.725171 5 Li px + 73 17.070323 5 Li s 131 -16.976495 7 Li s + 76 5.143754 5 Li pz 132 -5.097329 7 Li px + 105 2.947964 6 Li pz 103 -2.760486 6 Li px + 33 -2.373007 2 H s 53 2.306731 4 H s + 134 2.279673 7 Li pz 75 -2.256079 5 Li py - Vector 37 Occ=0.000000D+00 E=-2.031848D-02 - MO Center= -2.7D-01, 5.3D-01, -3.5D-01, r^2= 7.1D+01 + Vector 37 Occ=0.000000D+00 E=-1.922530D-02 + MO Center= -8.6D-02, 9.6D-01, -5.0D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.060284 7 Li s 73 18.613679 5 Li s - 17 8.713714 1 Li pz 15 -8.426753 1 Li px - 69 -4.046534 5 Li s 75 -3.935793 5 Li py - 127 3.941464 7 Li s 133 3.934497 7 Li py - 134 3.696454 7 Li pz 74 -3.612009 5 Li px + 131 -22.230109 7 Li s 73 21.163509 5 Li s + 17 9.463699 1 Li pz 15 -8.636512 1 Li px + 75 -4.359845 5 Li py 133 4.365309 7 Li py + 134 4.128039 7 Li pz 69 -4.084502 5 Li s + 74 -4.022986 5 Li px 127 3.568882 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.014330D-02 - MO Center= -1.6D+00, 9.6D-02, -1.5D+00, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-1.898093D-02 + MO Center= -1.4D+00, -8.9D-02, -9.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.479950 1 Li s 102 -11.578593 6 Li s - 73 -9.043224 5 Li s 131 -8.540216 7 Li s - 15 5.088983 1 Li px 17 4.775468 1 Li pz - 10 4.272573 1 Li s 127 -4.248569 7 Li s - 69 -4.117082 5 Li s 12 2.304638 1 Li py + 14 25.977830 1 Li s 102 -15.424691 6 Li s + 73 -6.533183 5 Li s 10 5.600651 1 Li s + 15 5.360171 1 Li px 127 -4.565318 7 Li s + 17 4.159421 1 Li pz 69 -4.083978 5 Li s + 131 -3.810789 7 Li s 12 2.740636 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.943439D-02 - MO Center= 2.7D-01, 2.8D-01, 3.1D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.836049D-02 + MO Center= -2.3D-01, 5.6D-01, -1.9D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.701314 1 Li s 73 -13.204072 5 Li s - 131 -13.218623 7 Li s 102 10.921521 6 Li s - 98 -5.394190 6 Li s 16 4.239238 1 Li py - 53 3.580374 4 H s 33 3.561457 2 H s - 10 -3.434722 1 Li s 134 2.947734 7 Li pz + 14 29.750185 1 Li s 73 -15.577801 5 Li s + 131 -15.390968 7 Li s 98 -5.411922 6 Li s + 16 5.021708 1 Li py 33 3.740518 2 H s + 53 3.743928 4 H s 74 3.185706 5 Li px + 134 3.161965 7 Li pz 15 2.813899 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.558430D-02 - MO Center= 3.5D-01, -1.3D+00, 3.4D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.475552D-02 + MO Center= 2.0D-01, -1.4D+00, 1.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.113341 1 Li s 102 -24.578604 6 Li s - 73 -10.072749 5 Li s 131 -10.109790 7 Li s - 10 7.983732 1 Li s 98 -6.677297 6 Li s - 16 4.832215 1 Li py 15 4.010190 1 Li px - 17 3.985935 1 Li pz 103 3.561080 6 Li px + 14 40.473728 1 Li s 102 -23.859230 6 Li s + 73 -8.686894 5 Li s 131 -8.587902 7 Li s + 10 7.812043 1 Li s 98 -6.288783 6 Li s + 16 4.664858 1 Li py 103 3.512066 6 Li px + 105 3.433172 6 Li pz 15 3.410295 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.220259D-03 - MO Center= -5.7D-01, -6.3D-02, -5.7D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.096955D-03 + MO Center= -6.0D-01, -8.9D-02, -6.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.523486 6 Li s 14 -24.926881 1 Li s - 73 -6.249602 5 Li s 98 6.203750 6 Li s - 131 -6.177886 7 Li s 103 -5.535842 6 Li px - 105 -5.449413 6 Li pz 10 -4.411860 1 Li s - 15 -4.375275 1 Li px 17 -4.323829 1 Li pz + 102 34.985258 6 Li s 14 -21.594212 1 Li s + 73 -7.128150 5 Li s 131 -7.078990 7 Li s + 98 5.885684 6 Li s 103 -5.338773 6 Li px + 105 -5.263376 6 Li pz 10 -4.174669 1 Li s + 15 -4.056952 1 Li px 17 -3.990185 1 Li pz - Vector 42 Occ=0.000000D+00 E=-9.714684D-04 - MO Center= -3.3D-01, 4.6D-01, -3.2D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E=-3.567343D-04 + MO Center= -3.2D-01, 3.5D-01, -3.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.256876 1 Li s 73 -11.079901 5 Li s - 131 -11.048219 7 Li s 10 6.254657 1 Li s - 69 -3.452917 5 Li s 127 -3.451640 7 Li s - 16 2.986296 1 Li py 134 2.103794 7 Li pz - 74 2.079427 5 Li px 11 1.980552 1 Li px + 14 20.191524 1 Li s 73 -10.780150 5 Li s + 131 -10.638306 7 Li s 10 6.372584 1 Li s + 69 -3.410974 5 Li s 127 -3.419451 7 Li s + 16 3.044790 1 Li py 74 2.007536 5 Li px + 134 2.015704 7 Li pz 11 1.989411 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.443445D-03 - MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.040179D-03 + MO Center= -5.6D-01, -1.6D+00, -5.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.339195 7 Li s 73 11.202906 5 Li s - 17 4.711142 1 Li pz 15 -4.611980 1 Li px - 134 1.458604 7 Li pz 74 -1.413328 5 Li px - 75 -1.337833 5 Li py 133 1.344304 7 Li py - 33 -1.241634 2 H s 53 1.246963 4 H s + 131 -11.659110 7 Li s 73 11.244455 5 Li s + 17 4.889832 1 Li pz 15 -4.732802 1 Li px + 134 1.506432 7 Li pz 133 1.415501 7 Li py + 74 -1.405718 5 Li px 75 -1.376715 5 Li py + 53 1.345054 4 H s 33 -1.327349 2 H s - Vector 44 Occ=0.000000D+00 E= 6.373819D-03 - MO Center= -4.5D-01, -1.2D+00, -4.8D-01, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 7.107107D-03 + MO Center= -4.2D-01, -1.2D+00, -5.6D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.256113 7 Li s 73 13.036889 5 Li s - 33 -4.921017 2 H s 53 4.924513 4 H s - 17 3.337252 1 Li pz 15 -3.204363 1 Li px - 133 2.160368 7 Li py 75 -2.144318 5 Li py - 134 1.604344 7 Li pz 74 -1.533404 5 Li px + 131 13.625949 7 Li s 73 -12.204517 5 Li s + 53 -4.981709 4 H s 33 4.942153 2 H s + 17 -3.529908 1 Li pz 15 2.997781 1 Li px + 133 -2.234025 7 Li py 14 -2.108576 1 Li s + 75 2.056561 5 Li py 134 -1.672117 7 Li pz - Vector 45 Occ=0.000000D+00 E= 6.709529D-03 - MO Center= -8.3D-01, 8.1D-01, -7.9D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 7.351476D-03 + MO Center= -9.0D-01, 8.0D-01, -7.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.937177 1 Li s 73 -12.823613 5 Li s - 131 -12.535423 7 Li s 102 -9.066789 6 Li s - 15 4.293556 1 Li px 17 4.166683 1 Li pz - 69 -3.464565 5 Li s 127 -3.481801 7 Li s - 10 3.427516 1 Li s 16 3.135710 1 Li py + 14 37.392337 1 Li s 73 -14.070432 5 Li s + 131 -12.761041 7 Li s 102 -9.075606 6 Li s + 15 4.455834 1 Li px 17 4.038459 1 Li pz + 16 3.362299 1 Li py 10 3.313942 1 Li s + 69 -3.266315 5 Li s 127 -3.261776 7 Li s - Vector 46 Occ=0.000000D+00 E= 9.141922D-03 - MO Center= 3.3D-02, -2.9D-01, 1.1D-02, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 9.192013D-03 + MO Center= 7.4D-02, -2.2D-01, 3.2D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.266965 6 Li s 10 7.588997 1 Li s - 73 6.349910 5 Li s 131 6.096253 7 Li s - 69 -5.117294 5 Li s 127 -5.096972 7 Li s - 98 -3.676049 6 Li s 14 -2.387921 1 Li s - 11 2.318447 1 Li px 13 2.295246 1 Li pz + 10 7.567474 1 Li s 102 -7.585331 6 Li s + 73 5.981851 5 Li s 131 5.495877 7 Li s + 69 -5.239390 5 Li s 127 -5.198109 7 Li s + 98 -3.711279 6 Li s 11 2.239096 1 Li px + 13 2.219171 1 Li pz 14 -2.040215 1 Li s - Vector 47 Occ=0.000000D+00 E= 1.398166D-02 - MO Center= -5.0D-01, 4.9D-01, -5.3D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.462104D-02 + MO Center= -4.8D-01, 4.3D-01, -5.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.445919 7 Li s 73 9.217017 5 Li s - 127 2.402334 7 Li s 69 -2.382230 5 Li s - 134 2.077896 7 Li pz 132 -2.051902 7 Li px - 76 2.037460 5 Li pz 74 -2.023540 5 Li px - 53 1.407660 4 H s 33 -1.390979 2 H s + 131 -9.228869 7 Li s 73 8.870735 5 Li s + 69 -2.328449 5 Li s 127 2.329524 7 Li s + 132 -2.045707 7 Li px 134 2.012701 7 Li pz + 76 2.002473 5 Li pz 74 -1.954182 5 Li px + 53 1.520011 4 H s 33 -1.453756 2 H s - Vector 48 Occ=0.000000D+00 E= 1.847306D-02 - MO Center= 2.5D-01, -1.1D+00, 2.4D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.835580D-02 + MO Center= 3.1D-01, -1.2D+00, 3.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.690676 6 Li s 131 -9.310471 7 Li s - 73 -9.225706 5 Li s 98 -8.344777 6 Li s - 33 2.686663 2 H s 53 2.671366 4 H s - 103 -2.577184 6 Li px 105 -2.517521 6 Li pz - 76 -2.394892 5 Li pz 132 -2.402603 7 Li px + 102 19.480814 6 Li s 131 -9.930542 7 Li s + 73 -9.755688 5 Li s 98 -8.678157 6 Li s + 103 -2.783820 6 Li px 33 2.734534 2 H s + 105 -2.723938 6 Li pz 53 2.698895 4 H s + 76 -2.496599 5 Li pz 132 -2.504574 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.309611D-02 - MO Center= -7.1D-01, -1.2D+00, -6.9D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.357712D-02 + MO Center= -7.5D-01, -1.1D+00, -7.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.095095 6 Li s 73 -10.942970 5 Li s - 131 -10.953608 7 Li s 98 -10.024512 6 Li s - 14 9.302343 1 Li s 10 5.295618 1 Li s - 33 3.018101 2 H s 53 3.006529 4 H s - 11 2.420613 1 Li px 13 2.392149 1 Li pz + 102 13.187370 6 Li s 73 -10.051132 5 Li s + 131 -9.661782 7 Li s 98 -9.344911 6 Li s + 14 6.880487 1 Li s 10 4.965254 1 Li s + 53 2.764029 4 H s 33 2.707027 2 H s + 103 -2.411674 6 Li px 105 -2.393551 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.512085D-02 - MO Center= -4.3D-01, -4.8D-01, -4.1D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.561529D-02 + MO Center= -4.6D-01, -4.9D-01, -3.7D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.909053 5 Li s 131 -27.006097 7 Li s - 17 6.955283 1 Li pz 15 -6.834786 1 Li px - 75 -3.984261 5 Li py 133 3.961838 7 Li py - 134 3.977573 7 Li pz 74 -3.889589 5 Li px - 127 3.442913 7 Li s 69 -3.419745 5 Li s + 131 -27.276306 7 Li s 73 27.078101 5 Li s + 17 7.016795 1 Li pz 15 -6.954377 1 Li px + 75 -4.011764 5 Li py 133 4.014562 7 Li py + 134 3.935448 7 Li pz 74 -3.827049 5 Li px + 127 3.526933 7 Li s 76 3.507540 5 Li pz - Vector 51 Occ=0.000000D+00 E= 2.996656D-02 - MO Center= 1.7D-01, -4.1D-01, 1.7D-01, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 3.000890D-02 + MO Center= 1.6D-01, -4.3D-01, 1.8D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.204603 5 Li s 131 -6.805803 7 Li s - 103 -2.906841 6 Li px 127 2.910109 7 Li s - 69 -2.823553 5 Li s 105 2.814386 6 Li pz - 76 2.142752 5 Li pz 132 -2.117737 7 Li px - 101 -1.898957 6 Li pz 99 1.842813 6 Li px + 73 6.144495 5 Li s 131 -5.852948 7 Li s + 103 -2.775678 6 Li px 105 2.763786 6 Li pz + 127 2.659546 7 Li s 69 -2.640012 5 Li s + 76 1.985413 5 Li pz 132 -1.963990 7 Li px + 101 -1.903840 6 Li pz 99 1.843360 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.055630D-02 - MO Center= -1.2D-01, -1.1D+00, -1.2D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.060831D-02 + MO Center= -9.0D-02, -1.2D+00, -8.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.614656 1 Li s 102 -18.502900 6 Li s - 131 -8.285270 7 Li s 73 -8.143688 5 Li s - 53 4.201175 4 H s 33 4.149244 2 H s - 15 4.064329 1 Li px 17 3.979705 1 Li pz - 105 3.159496 6 Li pz 10 -3.133920 1 Li s + 14 36.756500 1 Li s 102 -17.967028 6 Li s + 73 -9.027499 5 Li s 131 -9.000841 7 Li s + 33 4.436791 2 H s 53 4.448384 4 H s + 15 4.097466 1 Li px 17 4.009393 1 Li pz + 103 3.063822 6 Li px 105 3.065914 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.735787D-02 - MO Center= 1.6D-01, -5.3D-01, 1.7D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.699266D-02 + MO Center= 1.2D-01, -4.3D-01, 1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.104219 1 Li s 98 -5.998542 6 Li s - 69 5.238770 5 Li s 127 5.252097 7 Li s - 73 -4.577711 5 Li s 131 -4.517307 7 Li s - 10 -3.626640 1 Li s 102 3.420719 6 Li s - 100 -2.722932 6 Li py 72 2.382285 5 Li pz + 98 6.233333 6 Li s 127 -5.171734 7 Li s + 69 -5.145810 5 Li s 102 -4.221212 6 Li s + 73 3.206133 5 Li s 131 3.203573 7 Li s + 100 2.725029 6 Li py 10 2.578591 1 Li s + 14 -2.467833 1 Li s 72 -2.372434 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.749668D-02 - MO Center= -9.8D-01, -1.3D+00, -9.8D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.768460D-02 + MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.388867 1 Li s 10 -15.837568 1 Li s - 73 -12.020800 5 Li s 131 -12.022261 7 Li s - 102 -7.073086 6 Li s 98 6.142185 6 Li s - 16 3.986894 1 Li py 127 3.573597 7 Li s - 69 3.553019 5 Li s 15 3.155605 1 Li px + 14 33.929899 1 Li s 10 -15.951542 1 Li s + 73 -12.513646 5 Li s 131 -12.499246 7 Li s + 102 -7.617864 6 Li s 98 5.871281 6 Li s + 16 4.123266 1 Li py 69 3.788833 5 Li s + 127 3.803079 7 Li s 15 3.255401 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.896695D-02 - MO Center= -6.7D-01, 1.4D-02, -6.6D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.948582D-02 + MO Center= -6.4D-01, -1.4D-01, -6.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.877221 6 Li s 14 -16.929092 1 Li s - 15 -3.428851 1 Li px 17 -3.388867 1 Li pz - 103 -3.175332 6 Li px 69 3.158076 5 Li s - 127 3.160219 7 Li s 105 -3.136485 6 Li pz - 150 -3.081161 8 H s 98 -3.028569 6 Li s + 102 18.152501 6 Li s 14 -15.272644 1 Li s + 98 -3.531228 6 Li s 15 -3.288438 1 Li px + 17 -3.231305 1 Li pz 103 -3.106169 6 Li px + 105 -3.066680 6 Li pz 127 2.876616 7 Li s + 69 2.853152 5 Li s 150 -2.829683 8 H s - Vector 56 Occ=0.000000D+00 E= 6.704472D-02 - MO Center= 3.1D-03, -3.5D-02, -1.7D-03, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.730229D-02 + MO Center= -1.1D-02, 1.6D-04, -7.2D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.994075 7 Li s 73 9.929064 5 Li s - 69 -5.570342 5 Li s 127 5.573989 7 Li s - 33 -4.284652 2 H s 53 4.211936 4 H s - 17 3.048077 1 Li pz 15 -2.981717 1 Li px - 134 2.114595 7 Li pz 74 -2.081561 5 Li px + 131 -10.350711 7 Li s 73 10.212449 5 Li s + 127 5.605543 7 Li s 69 -5.545285 5 Li s + 33 -4.402170 2 H s 53 4.191954 4 H s + 17 3.107681 1 Li pz 15 -2.929292 1 Li px + 134 2.138183 7 Li pz 74 -2.070380 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.777706D-02 - MO Center= -6.6D-02, 8.2D-01, -5.5D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.847180D-02 + MO Center= -6.2D-02, 8.4D-01, -7.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.393677 6 Li s 14 -12.672727 1 Li s - 43 4.725377 3 H s 33 -4.537339 2 H s - 53 -4.552074 4 H s 98 4.515611 6 Li s - 150 -4.247320 8 H s 10 3.314532 1 Li s - 42 -1.979736 3 H s 103 -1.987531 6 Li px + 102 13.440599 6 Li s 14 -11.449084 1 Li s + 53 -5.211209 4 H s 33 -5.137234 2 H s + 43 4.721211 3 H s 150 -4.306862 8 H s + 98 4.195117 6 Li s 10 3.568721 1 Li s + 42 -2.015436 3 H s 149 1.850886 8 H s - Vector 58 Occ=0.000000D+00 E= 6.813833D-02 - MO Center= -3.4D-01, -6.0D-01, -3.3D-01, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 6.978355D-02 + MO Center= -3.1D-01, -4.3D-01, -3.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.574723 1 Li s 102 -19.945754 6 Li s - 33 -6.254419 2 H s 53 -6.269484 4 H s - 103 3.205360 6 Li px 105 3.158876 6 Li pz - 69 2.925451 5 Li s 10 2.892176 1 Li s - 127 2.872147 7 Li s 43 -2.300637 3 H s + 14 20.539062 1 Li s 102 -19.995578 6 Li s + 53 -5.856685 4 H s 33 -5.689367 2 H s + 103 3.220388 6 Li px 105 3.158368 6 Li pz + 69 3.043324 5 Li s 10 2.877569 1 Li s + 127 2.831275 7 Li s 43 -2.755013 3 H s - Vector 59 Occ=0.000000D+00 E= 7.073414D-02 - MO Center= -4.3D-01, -1.4D+00, -4.4D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.064831D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.698499 1 Li px 13 -2.708521 1 Li pz - 53 -2.133537 4 H s 69 -2.025739 5 Li s - 127 2.035185 7 Li s 33 2.002122 2 H s - 131 1.541783 7 Li s 73 -1.532249 5 Li s - 70 1.192727 5 Li px 76 -1.183938 5 Li pz + 13 -2.814986 1 Li pz 11 2.788068 1 Li px + 127 2.196674 7 Li s 69 -2.160592 5 Li s + 33 1.954251 2 H s 53 -1.812917 4 H s + 17 1.284194 1 Li pz 130 -1.262467 7 Li pz + 15 -1.245277 1 Li px 70 1.224564 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.756239D-02 - MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.656434D-02 + MO Center= 2.0D-01, -6.5D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.067050 1 Li s 98 -7.327591 6 Li s - 10 6.328389 1 Li s 73 -4.606653 5 Li s - 131 -4.584241 7 Li s 127 -3.376703 7 Li s - 33 3.353934 2 H s 53 3.322499 4 H s - 69 -3.334907 5 Li s 102 -3.015797 6 Li s + 14 13.281403 1 Li s 98 -7.115481 6 Li s + 10 6.415995 1 Li s 73 -4.700219 5 Li s + 131 -4.635049 7 Li s 127 -3.625773 7 Li s + 69 -3.554380 5 Li s 33 3.381855 2 H s + 53 3.324898 4 H s 102 -3.050587 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.218895D-01 - MO Center= -2.0D-01, -2.3D-01, -2.0D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.220414D-01 + MO Center= -1.8D-01, -2.8D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.656158 6 Li s 102 -1.627092 6 Li s - 73 1.372213 5 Li s 131 1.375611 7 Li s - 10 -1.099152 1 Li s 14 -1.082377 1 Li s - 85 -0.835777 5 Li dxz 143 -0.836726 7 Li dxz - 32 0.774166 2 H s 52 0.765978 4 H s + 98 1.892295 6 Li s 10 -1.502604 1 Li s + 102 -1.505452 6 Li s 73 1.432584 5 Li s + 131 1.392631 7 Li s 14 -1.320318 1 Li s + 85 -0.831261 5 Li dxz 143 -0.812297 7 Li dxz + 32 0.766034 2 H s 52 0.734458 4 H s - Vector 62 Occ=0.000000D+00 E= 1.232274D-01 - MO Center= -4.7D-01, 7.5D-02, -4.7D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.236550D-01 + MO Center= -4.6D-01, 7.3D-02, -5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.639605 7 Li s 73 0.627232 5 Li s - 52 -0.574787 4 H s 142 -0.567814 7 Li dxy - 32 0.564397 2 H s 87 0.562528 5 Li dyz - 83 -0.482923 5 Li dxx 146 0.473536 7 Li dzz - 53 0.462524 4 H s 33 -0.437118 2 H s + 131 0.693680 7 Li s 52 0.583670 4 H s + 73 -0.583156 5 Li s 87 -0.567672 5 Li dyz + 142 0.551040 7 Li dxy 32 -0.544755 2 H s + 53 -0.504370 4 H s 83 0.489695 5 Li dxx + 146 -0.482121 7 Li dzz 33 0.444735 2 H s - Vector 63 Occ=0.000000D+00 E= 1.276189D-01 - MO Center= -3.8D-01, -4.4D-01, -3.7D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.272764D-01 + MO Center= -4.3D-01, -4.2D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.344249 1 Li s 98 -3.805538 6 Li s - 14 3.598553 1 Li s 69 -2.660743 5 Li s - 127 -2.666745 7 Li s 33 1.365505 2 H s - 11 1.350967 1 Li px 53 1.344560 4 H s - 13 1.335408 1 Li pz 73 -1.300398 5 Li s + 10 6.160364 1 Li s 98 -3.497345 6 Li s + 14 3.461789 1 Li s 127 -2.561161 7 Li s + 69 -2.543373 5 Li s 12 1.340793 1 Li py + 11 1.299647 1 Li px 13 1.280914 1 Li pz + 33 1.221524 2 H s 53 1.194863 4 H s - Vector 64 Occ=0.000000D+00 E= 1.372670D-01 - MO Center= 4.7D-02, -6.7D-01, 3.2D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.355469D-01 + MO Center= 4.8D-02, -6.8D-01, 3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.423070 2 H s 53 -3.424020 4 H s - 13 -0.951967 1 Li pz 11 0.936079 1 Li px - 52 0.726046 4 H s 32 -0.721148 2 H s - 116 0.593477 6 Li dyz 113 -0.582190 6 Li dxy - 86 0.544891 5 Li dyy 144 -0.547001 7 Li dyy + 33 3.452415 2 H s 53 -3.454898 4 H s + 11 0.958960 1 Li px 13 -0.961322 1 Li pz + 32 -0.792238 2 H s 52 0.791052 4 H s + 116 0.598463 6 Li dyz 113 -0.586597 6 Li dxy + 86 0.536230 5 Li dyy 144 -0.536301 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.657750D-01 - MO Center= -9.1D-02, -6.5D-01, -1.6D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.649787D-01 + MO Center= -6.8D-02, -6.3D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.474446 1 Li s 14 2.353653 1 Li s - 131 -2.041290 7 Li s 73 -1.928392 5 Li s - 69 -1.917824 5 Li s 127 -1.905604 7 Li s - 102 1.737720 6 Li s 53 1.685255 4 H s - 33 1.597420 2 H s 12 1.580142 1 Li py + 10 4.557972 1 Li s 14 2.515571 1 Li s + 131 -2.136121 7 Li s 69 -1.971746 5 Li s + 127 -1.949748 7 Li s 73 -1.926485 5 Li s + 53 1.802768 4 H s 102 1.691567 6 Li s + 12 1.611277 1 Li py 33 1.604727 2 H s - Vector 66 Occ=0.000000D+00 E= 1.671201D-01 - MO Center= -1.1D-01, -5.9D-01, -4.7D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.665145D-01 + MO Center= -1.4D-01, -5.9D-01, -7.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.717526 2 H s 73 -1.688711 5 Li s - 53 -1.641002 4 H s 131 1.575412 7 Li s - 87 -0.757524 5 Li dyz 142 0.754445 7 Li dxy - 144 -0.601643 7 Li dyy 116 -0.586983 6 Li dyz - 52 -0.584014 4 H s 32 0.580500 2 H s + 73 -1.790967 5 Li s 33 1.772816 2 H s + 53 -1.609273 4 H s 131 1.575517 7 Li s + 87 -0.777793 5 Li dyz 142 0.762886 7 Li dxy + 116 -0.614278 6 Li dyz 144 -0.607825 7 Li dyy + 52 -0.579030 4 H s 123 -0.569711 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.729437D-01 - MO Center= -4.6D-01, 1.1D-02, -4.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.726199D-01 + MO Center= -4.8D-01, -3.8D-03, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.681996 5 Li s 131 -1.672524 7 Li s - 85 -0.985979 5 Li dxz 143 0.983794 7 Li dxz - 145 0.758974 7 Li dyz 84 -0.754010 5 Li dxy - 33 -0.716236 2 H s 53 0.713126 4 H s - 17 0.679483 1 Li pz 15 -0.671870 1 Li px + 73 1.645264 5 Li s 131 -1.650261 7 Li s + 85 -0.973483 5 Li dxz 143 0.971679 7 Li dxz + 145 0.774456 7 Li dyz 84 -0.764637 5 Li dxy + 53 0.685303 4 H s 17 0.675876 1 Li pz + 33 -0.678179 2 H s 15 -0.665852 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.011688D-01 - MO Center= -3.2D-01, -6.9D-01, -3.3D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.009964D-01 + MO Center= -3.2D-01, -7.3D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.245055 2 H s 53 -2.232597 4 H s - 69 -1.106341 5 Li s 127 1.074065 7 Li s - 84 -1.030796 5 Li dxy 145 1.034826 7 Li dyz - 9 -0.999324 1 Li pz 7 0.977924 1 Li px - 101 -0.803621 6 Li pz 99 0.788393 6 Li px + 33 2.436241 2 H s 53 -2.429697 4 H s + 84 -1.034502 5 Li dxy 145 1.033587 7 Li dyz + 9 -1.017329 1 Li pz 69 -1.020261 5 Li s + 7 1.008436 1 Li px 127 0.959183 7 Li s + 73 -0.807469 5 Li s 131 0.807516 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.043353D-01 - MO Center= -1.8D-01, -4.9D-01, -1.8D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.041029D-01 + MO Center= -1.6D-01, -4.6D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.714520 1 Li s 14 3.437590 1 Li s - 131 -1.360192 7 Li s 73 -1.325168 5 Li s - 98 -1.319920 6 Li s 11 1.103565 1 Li px - 13 1.093013 1 Li pz 142 -0.997489 7 Li dxy - 87 -0.989804 5 Li dyz 102 -0.881187 6 Li s + 10 3.385631 1 Li s 14 2.943001 1 Li s + 131 -1.337328 7 Li s 73 -1.310461 5 Li s + 98 -1.258309 6 Li s 142 -1.007752 7 Li dxy + 87 -0.999003 5 Li dyz 11 0.969961 1 Li px + 13 0.963216 1 Li pz 32 -0.800545 2 H s - Vector 70 Occ=0.000000D+00 E= 2.110536D-01 - MO Center= 8.9D-02, -1.1D+00, 9.5D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.100841D-01 + MO Center= 9.8D-02, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.017271 1 Li s 127 -2.269083 7 Li s - 69 -2.256620 5 Li s 53 2.023004 4 H s - 33 1.988620 2 H s 14 1.636907 1 Li s - 114 1.280490 6 Li dxz 94 -1.141645 6 Li s - 131 -1.006564 7 Li s 26 0.980925 1 Li dxz + 10 3.146632 1 Li s 127 -2.325229 7 Li s + 69 -2.307771 5 Li s 53 2.162775 4 H s + 14 2.150121 1 Li s 33 2.083488 2 H s + 114 1.342409 6 Li dxz 131 -1.188511 7 Li s + 73 -1.136903 5 Li s 94 -1.073855 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.249895D-01 - MO Center= -2.9D-02, -9.9D-01, -3.9D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.238227D-01 + MO Center= 2.8D-03, -1.0D+00, -4.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.500528 6 Li s 102 -4.472664 6 Li s - 10 2.192861 1 Li s 69 -2.174375 5 Li s - 127 -2.162600 7 Li s 14 1.687654 1 Li s - 73 1.389026 5 Li s 131 1.369948 7 Li s - 33 -1.290982 2 H s 53 -1.263479 4 H s + 98 4.631273 6 Li s 102 -4.148114 6 Li s + 10 2.544301 1 Li s 69 -2.238822 5 Li s + 127 -2.243124 7 Li s 33 -1.486594 2 H s + 53 -1.492112 4 H s 14 1.368569 1 Li s + 131 1.372637 7 Li s 73 1.362980 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.351838D-01 - MO Center= -8.9D-01, -1.3D+00, -8.9D-01, r^2= 9.6D+00 + Vector 72 Occ=0.000000D+00 E= 2.369345D-01 + MO Center= -8.8D-01, -1.3D+00, -8.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.664807 2 H s 52 -1.651024 4 H s - 73 -1.423605 5 Li s 131 1.419514 7 Li s - 24 1.327979 1 Li dxx 33 1.332901 2 H s - 29 -1.325630 1 Li dzz 53 -1.306797 4 H s - 127 -0.751290 7 Li s 69 0.718225 5 Li s + 32 1.639679 2 H s 52 -1.574594 4 H s + 73 -1.362979 5 Li s 24 1.352916 1 Li dxx + 29 -1.353636 1 Li dzz 131 1.314562 7 Li s + 33 1.263396 2 H s 53 -1.133160 4 H s + 127 -0.711837 7 Li s 69 0.693504 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.442412D-01 - MO Center= 2.5D-02, -1.0D+00, 1.8D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.434738D-01 + MO Center= -2.3D-02, -1.1D+00, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.227470 1 Li s 98 -4.695781 6 Li s - 33 3.578563 2 H s 53 3.590463 4 H s - 102 -2.613661 6 Li s 131 -2.127930 7 Li s - 73 -2.110800 5 Li s 10 -2.067539 1 Li s - 52 1.794885 4 H s 32 1.780492 2 H s + 14 7.393003 1 Li s 98 -4.483419 6 Li s + 53 3.615109 4 H s 33 3.570058 2 H s + 102 -2.944944 6 Li s 131 -2.081532 7 Li s + 73 -1.997549 5 Li s 10 -1.883083 1 Li s + 52 1.699429 4 H s 6 -1.623581 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.628780D-01 - MO Center= 3.1D-01, -7.3D-01, 2.9D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.612100D-01 + MO Center= 2.9D-01, -7.1D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.694389 5 Li s 127 -2.694068 7 Li s - 131 2.118229 7 Li s 73 -2.102550 5 Li s - 53 -1.641806 4 H s 33 1.610760 2 H s - 87 -1.286331 5 Li dyz 142 1.270987 7 Li dxy - 52 -1.242408 4 H s 32 1.211747 2 H s + 127 -2.667983 7 Li s 69 2.652099 5 Li s + 73 -2.037843 5 Li s 131 2.026114 7 Li s + 33 1.555948 2 H s 53 -1.516296 4 H s + 87 -1.247103 5 Li dyz 142 1.248790 7 Li dxy + 116 1.177370 6 Li dyz 113 -1.158614 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.759076D-01 - MO Center= 8.4D-02, -6.1D-01, 9.8D-02, r^2= 1.4D+01 + Vector 75 Occ=0.000000D+00 E= 2.757893D-01 + MO Center= 6.5D-02, -5.9D-01, 5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.112860 6 Li s 10 3.986577 1 Li s - 32 -3.188965 2 H s 52 -3.166729 4 H s - 14 2.926267 1 Li s 33 -2.495922 2 H s - 53 -2.487140 4 H s 94 2.186635 6 Li s - 123 1.839351 7 Li s 65 1.821514 5 Li s + 10 4.243862 1 Li s 102 -3.764823 6 Li s + 52 -3.247619 4 H s 32 -3.205462 2 H s + 53 -2.624262 4 H s 33 -2.597044 2 H s + 14 2.493609 1 Li s 94 2.096766 6 Li s + 65 1.911381 5 Li s 123 1.882388 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.792650D-01 - MO Center= -7.4D-01, -8.6D-01, -7.3D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.796317D-01 + MO Center= -7.3D-01, -8.6D-01, -7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.694755 1 Li s 102 -4.423109 6 Li s - 73 -3.136737 5 Li s 131 -3.147978 7 Li s - 98 2.077598 6 Li s 10 -2.031649 1 Li s - 7 -1.219084 1 Li px 9 -1.204777 1 Li pz - 6 -1.194412 1 Li s 27 1.175987 1 Li dyy + 14 10.778544 1 Li s 102 -4.328288 6 Li s + 131 -3.227731 7 Li s 73 -3.208885 5 Li s + 98 1.977678 6 Li s 10 -1.939978 1 Li s + 27 1.202165 1 Li dyy 6 -1.179225 1 Li s + 7 -1.158497 1 Li px 9 -1.149034 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.091310D-01 - MO Center= -1.1D-02, -4.7D-01, 1.1D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.074890D-01 + MO Center= -2.5D-02, -5.2D-01, 3.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.373089 5 Li s 131 -6.373006 7 Li s - 32 -4.765494 2 H s 52 4.736772 4 H s - 123 2.590732 7 Li s 65 -2.541189 5 Li s - 95 -2.372310 6 Li px 97 2.338207 6 Li pz - 125 -2.103922 7 Li py 53 2.078188 4 H s + 73 6.392244 5 Li s 131 -6.357863 7 Li s + 32 -4.858699 2 H s 52 4.772709 4 H s + 123 2.633425 7 Li s 65 -2.584752 5 Li s + 95 -2.382829 6 Li px 33 -2.352315 2 H s + 53 2.326086 4 H s 97 2.218594 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.104496D-01 - MO Center= 3.1D-01, -4.4D-01, 2.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.106384D-01 + MO Center= 3.5D-01, -3.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.105260 6 Li s 14 -9.035925 1 Li s - 10 4.729189 1 Li s 94 -4.694224 6 Li s - 98 -3.792067 6 Li s 95 3.746552 6 Li px - 97 3.716973 6 Li pz 7 3.365216 1 Li px - 9 3.316548 1 Li pz 6 2.955244 1 Li s + 102 10.464932 6 Li s 14 -7.982689 1 Li s + 94 -4.551944 6 Li s 10 4.420319 1 Li s + 98 -3.711636 6 Li s 97 3.590343 6 Li pz + 95 3.565877 6 Li px 7 3.168787 1 Li px + 9 3.121619 1 Li pz 6 2.730814 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.161652D-01 - MO Center= -2.5D-01, 6.2D-01, -2.6D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.164326D-01 + MO Center= -2.4D-01, 5.6D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.580115 1 Li s 98 -2.325591 6 Li s - 69 -2.141798 5 Li s 127 -2.107166 7 Li s - 65 -1.782548 5 Li s 123 -1.717660 7 Li s - 6 1.195060 1 Li s 12 1.188009 1 Li py - 73 1.153010 5 Li s 8 1.124285 1 Li py + 10 5.745992 1 Li s 98 -2.479497 6 Li s + 69 -2.159445 5 Li s 127 -2.127802 7 Li s + 65 -1.849146 5 Li s 123 -1.794322 7 Li s + 6 1.377667 1 Li s 12 1.227142 1 Li py + 94 -1.216197 6 Li s 14 -1.192201 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.337314D-01 - MO Center= -2.5D-01, -3.7D-01, -2.5D-01, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.336866D-01 + MO Center= -1.4D-01, -4.6D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.159757 6 Li s 14 11.951932 1 Li s - 98 2.950252 6 Li s 26 -2.641677 1 Li dxz - 94 2.286934 6 Li s 95 -2.159827 6 Li px - 97 -2.124897 6 Li pz 65 -2.073627 5 Li s - 123 -2.075373 7 Li s 7 -1.916588 1 Li px + 102 -11.987771 6 Li s 14 11.222743 1 Li s + 98 2.945743 6 Li s 26 -2.688523 1 Li dxz + 94 2.479939 6 Li s 95 -2.148459 6 Li px + 97 -2.122138 6 Li pz 65 -1.956942 5 Li s + 123 -1.964319 7 Li s 7 -1.894702 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.410560D-01 - MO Center= -4.5D-01, 1.9D-01, -4.6D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.415352D-01 + MO Center= -5.1D-01, 2.6D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.352230 1 Li s 102 -2.480364 6 Li s - 6 -1.803626 1 Li s 73 -1.670711 5 Li s - 131 -1.627266 7 Li s 10 -1.144588 1 Li s - 123 -1.149490 7 Li s 65 -1.136486 5 Li s - 86 0.973442 5 Li dyy 144 0.974505 7 Li dyy + 14 7.241882 1 Li s 102 -3.471469 6 Li s + 6 -1.867522 1 Li s 73 -1.706581 5 Li s + 131 -1.476635 7 Li s 123 -1.325575 7 Li s + 65 -1.243253 5 Li s 10 -1.047874 1 Li s + 144 1.031046 7 Li dyy 86 1.007273 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.459835D-01 - MO Center= -3.5D-01, 2.0D-01, -3.6D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.467561D-01 + MO Center= -3.7D-01, 2.2D-01, -4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.855705 5 Li s 131 -8.878644 7 Li s - 65 -2.504858 5 Li s 123 2.501837 7 Li s - 69 -2.383739 5 Li s 127 2.386902 7 Li s - 17 2.071478 1 Li pz 15 -2.039724 1 Li px - 9 -2.022362 1 Li pz 7 1.994436 1 Li px + 131 -8.967094 7 Li s 73 8.890298 5 Li s + 65 -2.550239 5 Li s 123 2.552952 7 Li s + 127 2.367651 7 Li s 69 -2.348328 5 Li s + 17 2.120883 1 Li pz 15 -2.078255 1 Li px + 9 -2.035723 1 Li pz 7 1.991922 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.568615D-01 - MO Center= -4.7D-01, 1.2D-01, -4.5D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.579744D-01 + MO Center= -4.9D-01, 1.0D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.467115 5 Li s 131 -4.488172 7 Li s - 17 0.930109 1 Li pz 15 -0.908934 1 Li px - 75 -0.869300 5 Li py 133 0.868188 7 Li py - 123 0.778588 7 Li s 65 -0.773205 5 Li s - 68 -0.731824 5 Li pz 124 0.727866 7 Li px + 73 3.940560 5 Li s 131 -3.929383 7 Li s + 17 0.803282 1 Li pz 75 -0.795272 5 Li py + 133 0.791430 7 Li py 15 -0.782624 1 Li px + 68 -0.658365 5 Li pz 124 0.647121 7 Li px + 72 0.629542 5 Li pz 130 0.630540 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.629653D-01 - MO Center= -6.4D-01, -5.3D-01, -6.2D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.625533D-01 + MO Center= -6.5D-01, -5.1D-01, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.549583 2 H s 52 -1.535841 4 H s - 69 1.496983 5 Li s 127 -1.497939 7 Li s - 13 1.146349 1 Li pz 11 -1.134265 1 Li px - 28 1.002482 1 Li dyz 25 -0.982406 1 Li dxy - 97 -0.975271 6 Li pz 95 0.955445 6 Li px + 127 -1.481109 7 Li s 32 1.458814 2 H s + 69 1.455849 5 Li s 52 -1.431145 4 H s + 13 1.110519 1 Li pz 11 -1.095970 1 Li px + 28 1.074144 1 Li dyz 25 -1.044122 1 Li dxy + 97 -0.903999 6 Li pz 95 0.883161 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.733825D-01 - MO Center= -1.4D-01, -6.9D-01, -1.8D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.735288D-01 + MO Center= -1.4D-01, -6.6D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.156130 6 Li s 6 -1.675847 1 Li s - 10 -1.601173 1 Li s 32 -1.467188 2 H s - 52 -1.441613 4 H s 94 1.330880 6 Li s - 98 1.301363 6 Li s 65 -1.121144 5 Li s - 123 -1.111583 7 Li s 14 -0.953024 1 Li s + 102 2.158291 6 Li s 10 -1.659762 1 Li s + 6 -1.636676 1 Li s 32 -1.384376 2 H s + 52 -1.357594 4 H s 98 1.308526 6 Li s + 94 1.131790 6 Li s 65 -1.124471 5 Li s + 123 -1.118052 7 Li s 27 0.929072 1 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.760725D-01 - MO Center= 1.5D-01, -5.6D-01, 1.7D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.748333D-01 + MO Center= 1.8D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -1.193483 7 Li pz 66 1.167788 5 Li px - 9 -1.142467 1 Li pz 131 -1.128986 7 Li s - 7 1.108366 1 Li px 73 1.083472 5 Li s - 33 -1.005248 2 H s 28 -0.995794 1 Li dyz - 53 0.990765 4 H s 25 0.980019 1 Li dxy + 131 -1.339318 7 Li s 73 1.253254 5 Li s + 126 -1.147982 7 Li pz 66 1.131566 5 Li px + 9 -1.113389 1 Li pz 7 1.068346 1 Li px + 33 -1.020793 2 H s 53 1.020183 4 H s + 28 -0.931649 1 Li dyz 25 0.915899 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.803149D-01 - MO Center= -4.4D-01, -7.6D-01, -4.5D-01, r^2= 1.4D+01 + Vector 87 Occ=0.000000D+00 E= 3.805106D-01 + MO Center= -4.6D-01, -7.7D-01, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.524939 1 Li s 10 -5.300050 1 Li s - 73 -3.826364 5 Li s 131 -3.830133 7 Li s - 6 -3.188801 1 Li s 102 -3.162024 6 Li s - 69 2.678774 5 Li s 127 2.684006 7 Li s - 94 -2.178430 6 Li s 112 1.810886 6 Li dxx + 14 11.938045 1 Li s 10 -5.329219 1 Li s + 73 -3.884255 5 Li s 131 -3.888194 7 Li s + 102 -3.464711 6 Li s 6 -3.268321 1 Li s + 69 2.627048 5 Li s 127 2.624413 7 Li s + 94 -1.985188 6 Li s 112 1.822648 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.910720D-01 - MO Center= -2.8D-01, -4.9D-01, -2.7D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.904882D-01 + MO Center= -2.5D-01, -8.9D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.783435 1 Li s 73 -3.067455 5 Li s - 131 -3.052017 7 Li s 98 -2.430616 6 Li s - 102 2.388775 6 Li s 94 -2.047637 6 Li s - 16 1.180132 1 Li py 10 1.137052 1 Li s - 115 1.103280 6 Li dyy 32 1.040595 2 H s + 14 2.590874 1 Li s 98 -2.548779 6 Li s + 73 -2.343449 5 Li s 131 -2.316961 7 Li s + 102 2.132856 6 Li s 94 -2.032176 6 Li s + 10 1.493359 1 Li s 11 1.097520 1 Li px + 13 1.094975 1 Li pz 115 1.064404 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.947702D-01 - MO Center= 4.7D-02, 5.2D-01, 4.0D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.948909D-01 + MO Center= 3.7D-02, 8.1D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.262665 1 Li s 73 -5.123716 5 Li s - 131 -5.139058 7 Li s 10 -2.384868 1 Li s - 6 -2.140197 1 Li s 26 -1.567160 1 Li dxz - 16 1.138795 1 Li py 15 0.995517 1 Li px - 17 0.986308 1 Li pz 53 0.971772 4 H s + 14 10.849031 1 Li s 73 -5.346326 5 Li s + 131 -5.352765 7 Li s 10 -2.205782 1 Li s + 6 -1.991957 1 Li s 26 -1.681286 1 Li dxz + 16 1.357268 1 Li py 7 -1.043639 1 Li px + 9 -1.048121 1 Li pz 112 1.024205 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.128791D-01 - MO Center= 1.8D-01, -6.5D-01, 1.5D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.137099D-01 + MO Center= 8.5D-02, -5.8D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.145997 2 H s 52 -3.145910 4 H s - 97 -2.674530 6 Li pz 95 2.640031 6 Li px - 73 1.457592 5 Li s 131 -1.444978 7 Li s - 66 -1.274548 5 Li px 126 1.256604 7 Li pz - 112 -1.232360 6 Li dxx 117 1.226292 6 Li dzz + 32 2.948600 2 H s 52 -2.960090 4 H s + 97 -2.530416 6 Li pz 95 2.456483 6 Li px + 126 1.478516 7 Li pz 66 -1.465824 5 Li px + 73 1.383139 5 Li s 131 -1.356625 7 Li s + 7 -1.193730 1 Li px 117 1.186252 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.175035D-01 - MO Center= 6.9D-01, -1.4D+00, 6.8D-01, r^2= 8.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.151934D-01 + MO Center= 6.4D-01, -1.3D+00, 6.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.031601 6 Li s 96 -1.596654 6 Li py - 52 -1.555345 4 H s 32 -1.508909 2 H s - 6 -1.499850 1 Li s 26 -1.439206 1 Li dxz - 97 -1.361271 6 Li pz 95 -1.327313 6 Li px - 131 -1.239227 7 Li s 73 -1.227567 5 Li s + 102 2.163885 6 Li s 96 -1.581208 6 Li py + 26 -1.565008 1 Li dxz 6 -1.434070 1 Li s + 32 -1.411095 2 H s 52 -1.379478 4 H s + 95 -1.358446 6 Li px 97 -1.337132 6 Li pz + 114 1.104479 6 Li dxz 92 1.067802 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.252780D-01 - MO Center= -5.5D-01, -4.6D-01, -5.0D-01, r^2= 1.2D+01 + Vector 92 Occ=0.000000D+00 E= 4.252561D-01 + MO Center= -4.9D-01, -4.4D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.094347 1 Li s 131 -3.123138 7 Li s - 73 -3.096319 5 Li s 52 -2.639199 4 H s - 26 2.597413 1 Li dxz 32 -2.583080 2 H s - 8 -2.266056 1 Li py 126 -1.730946 7 Li pz - 146 1.738380 7 Li dzz 98 -1.685689 6 Li s + 14 7.121589 1 Li s 52 -3.053267 4 H s + 131 -3.057758 7 Li s 73 -3.004064 5 Li s + 32 -2.911031 2 H s 26 2.239952 1 Li dxz + 8 -2.093732 1 Li py 146 1.752434 7 Li dzz + 126 -1.699786 7 Li pz 98 -1.653181 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.277604D-01 - MO Center= -2.5D-01, -3.4D-01, -3.8D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.274995D-01 + MO Center= -1.8D-01, -3.7D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.863173 1 Li px 9 -3.736480 1 Li pz - 33 -2.298212 2 H s 53 2.258303 4 H s - 83 -2.203420 5 Li dxx 28 -2.127615 1 Li dyz - 25 2.113510 1 Li dxy 146 2.094322 7 Li dzz - 66 2.055586 5 Li px 126 -1.980497 7 Li pz + 7 3.818000 1 Li px 9 -3.521363 1 Li pz + 53 2.189633 4 H s 33 -2.166721 2 H s + 83 -2.081397 5 Li dxx 28 -2.047579 1 Li dyz + 25 2.034128 1 Li dxy 32 1.985211 2 H s + 146 1.946027 7 Li dzz 66 1.862504 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.301422D-01 - MO Center= -4.1D-01, -1.3D+00, -3.0D-01, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.286690D-01 + MO Center= -5.1D-01, -1.4D+00, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.773836 6 Li px 97 2.757634 6 Li pz - 9 2.695280 1 Li pz 7 2.380731 1 Li px - 112 -2.328060 6 Li dxx 117 -2.303927 6 Li dzz - 29 2.065136 1 Li dzz 114 -2.017309 6 Li dxz - 24 2.000499 1 Li dxx 52 1.862689 4 H s + 14 2.968091 1 Li s 9 2.880132 1 Li pz + 97 2.752196 6 Li pz 95 2.725709 6 Li px + 7 2.343236 1 Li px 112 -2.187339 6 Li dxx + 117 -2.179555 6 Li dzz 114 -2.132644 6 Li dxz + 29 2.077086 1 Li dzz 24 1.966522 1 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.613894D-01 - MO Center= 1.3D-01, -5.7D-01, 1.4D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.616743D-01 + MO Center= 9.8D-02, -5.4D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.748948 2 H s 52 -3.730252 4 H s - 33 -2.595101 2 H s 53 2.591184 4 H s - 131 -1.973661 7 Li s 73 1.957382 5 Li s - 127 1.441231 7 Li s 69 -1.432032 5 Li s - 125 1.057971 7 Li py 67 -1.040869 5 Li py + 32 3.840014 2 H s 52 -3.805680 4 H s + 33 -2.544180 2 H s 53 2.526510 4 H s + 73 2.005680 5 Li s 131 -1.999895 7 Li s + 69 -1.450551 5 Li s 127 1.454821 7 Li s + 125 1.025432 7 Li py 67 -1.000713 5 Li py - Vector 96 Occ=0.000000D+00 E= 4.767967D-01 - MO Center= -2.2D-01, -1.2D-01, -2.2D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.775459D-01 + MO Center= -2.3D-01, -1.2D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.757614 4 H s 32 -2.737924 2 H s - 24 2.723382 1 Li dxx 29 2.709931 1 Li dzz - 7 2.527008 1 Li px 9 2.502462 1 Li pz - 33 2.414890 2 H s 53 2.420391 4 H s - 114 -1.832505 6 Li dxz 6 -1.771342 1 Li s + 52 -2.834867 4 H s 32 -2.818504 2 H s + 24 2.755343 1 Li dxx 29 2.739102 1 Li dzz + 7 2.466935 1 Li px 9 2.433083 1 Li pz + 33 2.311766 2 H s 53 2.304331 4 H s + 6 -1.948300 1 Li s 114 -1.761186 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.077389D-01 - MO Center= 1.5D-01, 5.0D-01, 1.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.085378D-01 + MO Center= 1.5D-01, 4.8D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.591252 6 Li s 14 -3.962653 1 Li s - 33 2.852836 2 H s 53 2.860339 4 H s - 10 2.679135 1 Li s 98 -2.292474 6 Li s - 32 -2.239592 2 H s 42 -2.242841 3 H s - 52 -2.229899 4 H s 127 -2.122455 7 Li s + 102 4.401289 6 Li s 14 -3.641813 1 Li s + 33 2.825580 2 H s 53 2.836880 4 H s + 10 2.673694 1 Li s 32 -2.224105 2 H s + 42 -2.228216 3 H s 52 -2.233378 4 H s + 98 -2.208965 6 Li s 69 -2.137440 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.242164D-01 + MO Center= 1.9D-01, 1.2D+00, 1.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.019040 7 Li s 73 1.986687 5 Li s + 7 1.745921 1 Li px 9 -1.680464 1 Li pz + 68 -1.432067 5 Li pz 124 1.401363 7 Li px + 25 1.178081 1 Li dxy 28 -1.170772 1 Li dyz + 66 1.170351 5 Li px 126 -1.155409 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.352128D-01 + MO Center= 2.1D-01, 9.7D-01, 2.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.597258 6 Li s 14 -6.696377 1 Li s + 95 2.615559 6 Li px 97 2.603561 6 Li pz + 112 -2.143670 6 Li dxx 117 -2.136941 6 Li dzz + 149 2.048089 8 H s 43 2.010140 3 H s + 9 1.958594 1 Li pz 7 1.911386 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.543201D-01 + MO Center= -5.6D-01, -1.1D+00, -6.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.044134 1 Li px 53 -2.020888 4 H s + 9 -1.963357 1 Li pz 33 1.808426 2 H s + 65 -1.787698 5 Li s 123 1.688896 7 Li s + 52 1.498241 4 H s 32 -1.435089 2 H s + 73 -1.417262 5 Li s 131 1.424130 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.581522D-01 + MO Center= -1.6D-01, 5.7D-01, -7.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.964829 1 Li s 102 -6.020564 6 Li s + 98 -4.231047 6 Li s 33 3.092475 2 H s + 53 2.955543 4 H s 43 -2.796445 3 H s + 42 2.765313 3 H s 6 2.680198 1 Li s + 150 2.610871 8 H s 10 2.224227 1 Li s + + Vector 102 Occ=0.000000D+00 E= 6.231807D-01 + MO Center= -6.9D-02, -2.3D-01, -6.5D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.286171 6 Li s 14 3.248897 1 Li s + 6 2.698307 1 Li s 8 -2.360712 1 Li py + 29 -2.358280 1 Li dzz 24 -2.345987 1 Li dxx + 131 -2.355864 7 Li s 73 -2.325258 5 Li s + 27 -2.137910 1 Li dyy 68 1.881481 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.481367D-01 + MO Center= 4.5D-01, -1.0D+00, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.607046 4 H s 32 3.325800 2 H s + 97 -1.194854 6 Li pz 65 1.026386 5 Li s + 95 0.932020 6 Li px 117 0.906797 6 Li dzz + 112 -0.884880 6 Li dxx 123 -0.841386 7 Li s + 33 -0.735669 2 H s 53 0.725268 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.514379D-01 + MO Center= 2.7D-02, -9.9D-01, 2.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.160567 6 Li s 14 2.798143 1 Li s + 10 1.996077 1 Li s 32 -1.815557 2 H s + 102 -1.693744 6 Li s 98 -1.453530 6 Li s + 9 -1.323400 1 Li pz 7 -1.316541 1 Li px + 95 -1.275876 6 Li px 24 -1.141258 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.818440D-01 + MO Center= -1.7D-01, -1.3D+00, -1.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.496765 1 Li pz 7 2.471489 1 Li px + 29 -1.465220 1 Li dzz 24 1.444999 1 Li dxx + 32 1.327373 2 H s 52 -1.332896 4 H s + 65 -1.081988 5 Li s 123 1.082474 7 Li s + 25 1.055012 1 Li dxy 28 -1.058157 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.072337D-01 + MO Center= 8.9D-02, 9.8D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.024293 1 Li s 32 1.569164 2 H s + 52 1.503295 4 H s 102 -1.301557 6 Li s + 10 -1.127122 1 Li s 9 -1.025512 1 Li pz + 123 -1.007897 7 Li s 7 -0.980915 1 Li px + 65 -0.879586 5 Li s 98 0.828503 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.085188D-01 + MO Center= 2.0D-01, 1.7D-01, 1.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.275440 5 Li s 123 -1.221141 7 Li s + 52 -0.664159 4 H s 131 0.612058 7 Li s + 87 -0.597855 5 Li dyz 117 -0.598383 6 Li dzz + 83 -0.579609 5 Li dxx 142 0.567521 7 Li dxy + 112 0.564244 6 Li dxx 32 0.561397 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.193111D-01 + MO Center= 1.4D-01, 1.1D+00, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.691355 4 H s 32 1.664731 2 H s + 65 -1.657201 5 Li s 123 -1.615070 7 Li s + 98 1.516705 6 Li s 10 -1.140799 1 Li s + 102 -0.912208 6 Li s 53 -0.837460 4 H s + 33 -0.816740 2 H s 73 0.708622 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.334371D-01 + MO Center= 2.2D-01, 1.7D+00, 1.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.576700 4 H s 32 1.492828 2 H s + 65 0.941316 5 Li s 123 -0.867593 7 Li s + 49 -0.725044 3 H pz 47 0.711417 3 H px + 156 0.697577 8 H pz 154 -0.684058 8 H px + 87 -0.631785 5 Li dyz 142 0.597569 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.398149D-01 + MO Center= 2.0D-01, 1.0D+00, 2.0D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.048715 6 Li s 32 -1.605875 2 H s + 52 -1.594336 4 H s 155 0.899045 8 H py + 95 -0.835792 6 Li px 48 -0.818317 3 H py + 97 -0.802703 6 Li pz 33 0.714264 2 H s + 53 0.715508 4 H s 102 -0.674856 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.797229D-01 + MO Center= 1.8D-01, 3.1D-01, 1.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.609773 6 Li s 102 1.278336 6 Li s + 33 1.052307 2 H s 53 1.044209 4 H s + 65 -1.013105 5 Li s 123 -0.994568 7 Li s + 115 -0.954425 6 Li dyy 48 0.703281 3 H py + 69 -0.699357 5 Li s 127 -0.693853 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.083169D+00 + MO Center= -4.6D-01, 1.7D-01, -5.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.673273 5 Li dxy 81 0.659150 5 Li dyz + 136 -0.656429 7 Li dxy 139 -0.656643 7 Li dyz + 77 -0.598269 5 Li dxx 140 0.588421 7 Li dzz + 87 -0.351330 5 Li dyz 142 0.348955 7 Li dxy + 52 -0.341252 4 H s 32 0.336864 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.094609D+00 + MO Center= -4.9D-01, 1.7D-01, -4.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.997104 1 Li s 78 -1.026655 5 Li dxy + 139 -1.029056 7 Li dyz 10 0.895033 1 Li s + 73 -0.784958 5 Li s 131 -0.778297 7 Li s + 69 -0.580416 5 Li s 127 -0.582373 7 Li s + 136 -0.576114 7 Li dxy 81 -0.550051 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.098993D+00 + MO Center= -4.6D-01, 1.8D-01, -4.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.977723 5 Li dxz 137 -0.965262 7 Li dxz + 65 0.820708 5 Li s 33 0.810400 2 H s + 53 -0.812345 4 H s 123 -0.814432 7 Li s + 139 -0.777788 7 Li dyz 78 0.771006 5 Li dxy + 32 0.521314 2 H s 52 -0.519798 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.099697D+00 + MO Center= -4.5D-01, 1.7D-01, -4.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.132793 6 Li s 137 0.908786 7 Li dxz + 79 0.903643 5 Li dxz 10 -0.720725 1 Li s + 102 -0.664300 6 Li s 138 -0.553265 7 Li dyy + 80 -0.547200 5 Li dyy 85 -0.503087 5 Li dxz + 143 -0.504086 7 Li dxz 41 0.463365 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.130581D+00 + MO Center= -3.4D-01, 2.7D-02, -4.0D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.170363 4 H s 32 1.146934 2 H s + 97 -0.869456 6 Li pz 95 0.838437 6 Li px + 53 -0.804162 4 H s 33 0.750265 2 H s + 82 0.680312 5 Li dzz 135 -0.661042 7 Li dxx + 117 0.617825 6 Li dzz 112 -0.595008 6 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.133695D+00 + MO Center= -1.4D-01, -3.1D-01, -6.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.871335 1 Li s 10 3.000738 1 Li s + 98 -2.335128 6 Li s 65 -1.886803 5 Li s + 27 -1.528375 1 Li dyy 69 -1.357438 5 Li s + 123 -1.307984 7 Li s 29 -1.101595 1 Li dzz + 127 -1.093145 7 Li s 24 -1.018102 1 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.135402D+00 + MO Center= -7.0D-01, -2.3D-01, -2.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.689038 7 Li s 65 -2.286314 5 Li s + 73 1.424039 5 Li s 131 -1.362396 7 Li s + 127 1.273854 7 Li s 9 -1.016665 1 Li pz + 69 -1.002200 5 Li s 7 0.918372 1 Li px + 145 0.904084 7 Li dyz 139 -0.857013 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.140857D+00 + MO Center= 7.6D-02, -5.5D-01, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.500587 1 Li s 33 -1.775746 2 H s + 53 -1.756890 4 H s 6 1.716576 1 Li s + 102 -1.649902 6 Li s 131 1.219334 7 Li s + 73 1.157256 5 Li s 94 1.028212 6 Li s + 98 0.966202 6 Li s 14 -0.861956 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.148273D+00 + MO Center= -4.6D-01, -5.4D-01, -6.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.634880 6 Li s 123 1.771831 7 Li s + 65 1.550233 5 Li s 115 -1.397200 6 Li dyy + 10 -1.193438 1 Li s 117 -1.101125 6 Li dzz + 112 -1.024711 6 Li dxx 135 -0.922314 7 Li dxx + 146 -0.873342 7 Li dzz 106 -0.828387 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.149700D+00 + MO Center= 2.2D-01, -4.7D-01, -1.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.276619 5 Li s 53 -1.030889 4 H s + 33 0.941906 2 H s 123 -0.887982 7 Li s + 83 -0.804116 5 Li dxx 81 0.649329 5 Li dyz + 82 -0.650731 5 Li dzz 131 0.650848 7 Li s + 9 -0.619912 1 Li pz 146 0.622594 7 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.160904D+00 + MO Center= 4.5D-01, -1.3D+00, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.810708 1 Li s 94 1.309146 6 Li s + 108 1.235273 6 Li dxz 114 -0.878205 6 Li dxz + 14 -0.873283 1 Li s 24 -0.799182 1 Li dxx + 127 -0.801806 7 Li s 29 -0.791975 1 Li dzz + 69 -0.789943 5 Li s 98 0.772608 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.171872D+00 + MO Center= -5.4D-01, -1.2D+00, -5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.730537 6 Li s 98 -1.129424 6 Li s + 19 -0.908755 1 Li dxy 22 -0.892940 1 Li dyz + 65 -0.804437 5 Li s 123 -0.806737 7 Li s + 25 0.721035 1 Li dxy 112 -0.719887 6 Li dxx + 117 -0.707779 6 Li dzz 28 0.703947 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.185365D+00 + MO Center= 6.8D-01, -1.4D+00, 6.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.266145 6 Li dyz 107 -1.228613 6 Li dxy + 123 -1.137873 7 Li s 65 1.124349 5 Li s + 33 -0.984762 2 H s 53 0.970474 4 H s + 73 0.961619 5 Li s 131 -0.958514 7 Li s + 69 -0.744312 5 Li s 116 -0.748005 6 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.196654D+00 + MO Center= 2.2D-01, -1.3D+00, 2.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.571793 6 Li s 6 -3.986908 1 Li s + 98 2.240775 6 Li s 123 -2.076920 7 Li s + 65 -2.058730 5 Li s 102 -1.832484 6 Li s + 115 -1.534135 6 Li dyy 26 -1.404283 1 Li dxz + 27 1.365550 1 Li dyy 114 1.356524 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205480D+00 + MO Center= -3.7D-01, -1.2D+00, -3.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.777726 1 Li s 33 -0.976543 2 H s + 53 -0.969923 4 H s 32 0.878119 2 H s + 52 0.878689 4 H s 19 -0.866531 1 Li dxy + 22 -0.843536 1 Li dyz 94 -0.783737 6 Li s + 123 0.666900 7 Li s 65 0.641329 5 Li s + + Vector 127 Occ=0.000000D+00 E= 1.215852D+00 + MO Center= -6.6D-01, -1.2D+00, -6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.131465 5 Li s 123 -2.121550 7 Li s + 33 1.153747 2 H s 53 -1.146243 4 H s + 32 -1.127050 2 H s 52 1.120182 4 H s + 73 -1.008478 5 Li s 131 1.005294 7 Li s + 22 -0.846461 1 Li dyz 28 0.817908 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.251272D+00 + MO Center= -6.7D-01, -1.0D+00, -6.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.034833 6 Li s 6 -1.967562 1 Li s + 10 -1.742428 1 Li s 20 1.558546 1 Li dxz + 69 1.212941 5 Li s 127 1.215136 7 Li s + 112 -1.192264 6 Li dxx 117 -1.185902 6 Li dzz + 115 -1.147001 6 Li dyy 26 -1.071340 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.292753D+00 + MO Center= -8.6D-01, -1.1D+00, -8.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.816593 7 Li s 65 1.754037 5 Li s + 28 1.433630 1 Li dyz 25 -1.411661 1 Li dxy + 9 1.278165 1 Li pz 7 -1.244017 1 Li px + 22 -1.161929 1 Li dyz 19 1.144218 1 Li dxy + 29 0.745954 1 Li dzz 24 -0.714470 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.317307D+00 + MO Center= 2.4D-01, 2.0D+00, 2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.800739 3 H s 148 -5.785514 8 H s + 47 2.526870 3 H px 49 2.519339 3 H pz + 154 2.523108 8 H px 156 2.514823 8 H pz + 65 -1.310335 5 Li s 123 -1.295236 7 Li s + 102 -1.127103 6 Li s 6 -1.088397 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.342831D+00 + MO Center= 2.7D-01, -9.2D-02, 2.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.043391 8 H s 41 2.963614 3 H s + 14 2.017228 1 Li s 102 -1.586778 6 Li s + 47 1.339366 3 H px 49 1.333526 3 H pz + 154 1.316423 8 H px 156 1.313672 8 H pz + 6 -1.041181 1 Li s 98 -1.034820 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.396150D+00 + MO Center= 3.7D-01, -1.1D+00, 3.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.287423 5 Li s 123 -2.206287 7 Li s + 83 -0.993752 5 Li dxx 146 0.974606 7 Li dzz + 86 -0.868789 5 Li dyy 144 0.843792 7 Li dyy + 88 -0.813649 5 Li dzz 106 -0.794643 6 Li dxx + 141 0.788183 7 Li dxx 111 0.762443 6 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450851D+00 + MO Center= -4.5D-01, -1.5D-01, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.193607 5 Li s 123 14.070390 7 Li s + 6 8.824776 1 Li s 94 5.807825 6 Li s + 88 -4.834860 5 Li dzz 141 -4.791946 7 Li dxx + 83 -4.738394 5 Li dxx 86 -4.739592 5 Li dyy + 144 -4.698668 7 Li dyy 146 -4.708690 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.462232D+00 + MO Center= -5.1D-01, 2.3D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.888776 5 Li s 123 -15.966099 7 Li s + 141 5.285998 7 Li dxx 86 -5.240951 5 Li dyy + 88 -5.261913 5 Li dzz 144 5.263054 7 Li dyy + 146 5.213931 7 Li dzz 83 -5.185458 5 Li dxx + 77 -2.750965 5 Li dxx 140 2.761839 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.526948D+00 + MO Center= 4.4D-01, -1.2D+00, 4.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.239046 6 Li s 6 9.302956 1 Li s + 123 -7.255886 7 Li s 65 -7.207638 5 Li s + 112 -6.678126 6 Li dxx 117 -6.671121 6 Li dzz + 115 -6.330871 6 Li dyy 27 -3.389904 1 Li dyy + 109 -3.356025 6 Li dyy 90 -3.333290 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.567500D+00 + MO Center= -4.3D-01, -1.3D+00, -4.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.405298 1 Li s 94 -10.986982 6 Li s + 24 -7.057739 1 Li dxx 29 -7.049135 1 Li dzz + 27 -6.495040 1 Li dyy 112 4.379722 6 Li dxx + 117 4.356011 6 Li dzz 123 -4.107207 7 Li s + 65 -4.049932 5 Li s 115 3.687617 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.241438D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.572889 1 Li s 73 -1.867030 5 Li s + 131 -1.875902 7 Li s 148 1.769820 8 H s + 41 1.215536 3 H s 147 -1.189489 8 H s + 42 -1.170450 3 H s 149 -1.162490 8 H s + 40 -1.055092 3 H s 43 0.770729 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.343373D+00 + MO Center= 2.8D-01, 2.7D+00, 2.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.269979 6 Li s 41 3.642865 3 H s + 148 -3.445064 8 H s 14 -3.372298 1 Li s + 42 -2.189084 3 H s 149 1.997172 8 H s + 43 1.752566 3 H s 150 -1.585385 8 H s + 40 -1.129213 3 H s 147 1.002244 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.355452D+00 + MO Center= 1.6D-01, -1.0D+00, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.722510 2 H s 52 2.731054 4 H s + 33 -2.022038 2 H s 53 -2.021243 4 H s + 31 -1.924142 2 H s 51 -1.927965 4 H s + 98 1.500029 6 Li s 30 1.132886 2 H s + 50 1.134915 4 H s 14 -1.125451 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.377164D+00 + MO Center= 1.7D-01, -1.3D+00, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.923281 2 H s 52 -2.920122 4 H s + 31 -1.981991 2 H s 51 1.978034 4 H s + 33 -1.557177 2 H s 53 1.548542 4 H s + 30 1.167267 2 H s 50 -1.164778 4 H s + 97 -0.544184 6 Li pz 95 0.535476 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.218728D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.672588 1 Li s 148 0.622685 8 H s + 41 0.590236 3 H s 44 0.521636 3 H px + 46 0.519845 3 H pz 151 -0.521050 8 H px + 153 -0.519916 8 H pz 42 -0.430452 3 H s + 123 -0.423383 7 Li s 65 -0.419262 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.548556D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.607162 8 H px 153 -0.609246 8 H pz + 44 0.578715 3 H px 46 -0.580954 3 H pz + 65 -0.561250 5 Li s 123 0.552581 7 Li s + 131 0.421544 7 Li s 73 -0.415327 5 Li s + 69 0.391949 5 Li s 127 -0.392770 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.571183D+00 + MO Center= 3.3D-01, 2.8D+00, 3.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.979743 7 Li s 65 0.962794 5 Li s + 152 0.866888 8 H py 45 0.804127 3 H py + 102 0.553468 6 Li s 6 -0.502648 1 Li s + 155 -0.442420 8 H py 48 -0.424203 3 H py + 27 0.393864 1 Li dyy 141 -0.388461 7 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.735426D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.122216 2 H s 52 -1.125293 4 H s + 35 -0.791738 2 H py 55 0.792080 4 H py + 38 0.548097 2 H py 58 -0.548622 4 H py + 56 0.382517 4 H pz 34 -0.372796 2 H px + 65 0.363423 5 Li s 123 -0.353108 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.753360D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.895250 2 H s 52 0.898716 4 H s + 94 -0.864011 6 Li s 35 -0.781487 2 H py + 55 -0.774917 4 H py 38 0.545965 2 H py + 58 0.541706 4 H py 10 -0.514105 1 Li s + 14 -0.478501 1 Li s 95 0.456739 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.798952D+00 + MO Center= 3.7D-02, -1.2D+00, 2.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.507710 1 Li s 14 -1.224337 1 Li s + 36 -0.871461 2 H pz 102 0.872032 6 Li s + 54 -0.800559 4 H px 32 -0.782311 2 H s + 52 -0.715800 4 H s 65 0.664073 5 Li s + 39 0.650645 2 H pz 123 0.645581 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.806848D+00 + MO Center= 2.4D-01, -1.2D+00, 5.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.912591 4 H px 36 0.840569 2 H pz + 52 -0.810421 4 H s 32 0.754484 2 H s + 7 0.733234 1 Li px 9 -0.690649 1 Li pz + 57 0.686386 4 H px 39 -0.632040 2 H pz + 24 0.380771 1 Li dxx 29 -0.382658 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.820964D+00 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646586 3 H px 46 -0.647916 3 H pz + 151 -0.621564 8 H px 153 0.622921 8 H pz + 47 -0.474777 3 H px 49 0.475867 3 H pz + 154 0.458581 8 H px 156 -0.459455 8 H pz + 52 0.338582 4 H s 32 -0.334330 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.835077D+00 + MO Center= 3.0D-01, 2.9D+00, 3.1D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.935717 3 H py 152 -0.881344 8 H py + 48 -0.702430 3 H py 155 0.663583 8 H py + 65 0.625952 5 Li s 123 0.612107 7 Li s + 98 0.570853 6 Li s 10 -0.445026 1 Li s + 94 -0.436392 6 Li s 102 -0.414612 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.938732D+00 + MO Center= 2.5D-01, -1.3D+00, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.563878 6 Li s 56 0.820212 4 H pz + 34 0.776957 2 H px 59 -0.708371 4 H pz + 37 -0.670028 2 H px 14 0.597549 1 Li s + 65 -0.530237 5 Li s 98 -0.506720 6 Li s + 123 -0.491563 7 Li s 102 -0.409016 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.951269D+00 + MO Center= 9.1D-02, -1.3D+00, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.850450 2 H px 123 -0.827700 7 Li s + 56 -0.807014 4 H pz 65 0.794172 5 Li s + 37 -0.755808 2 H px 59 0.717446 4 H pz + 35 -0.417212 2 H py 55 0.405874 4 H py + 38 0.374352 2 H py 58 -0.364606 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.289652D+00 + MO Center= -2.5D-01, -4.3D-01, -2.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.665291 5 Li s 123 2.647926 7 Li s + 94 2.202079 6 Li s 6 -2.000873 1 Li s + 60 -0.918058 5 Li s 118 -0.912234 7 Li s + 89 -0.731998 6 Li s 61 0.718194 5 Li s + 119 0.713794 7 Li s 88 -0.682206 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.313663D+00 + MO Center= -4.7D-01, 1.5D-01, -4.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.348713 5 Li s 123 -3.346117 7 Li s + 60 -1.145318 5 Li s 118 1.143351 7 Li s + 73 0.953503 5 Li s 131 -0.954884 7 Li s + 61 0.889478 5 Li s 88 -0.892040 5 Li dzz + 141 0.891735 7 Li dxx 86 -0.885620 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.352573D+00 + MO Center= -5.6D-01, -9.0D-01, -5.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.206797 1 Li s 123 1.723763 7 Li s + 65 1.693683 5 Li s 94 -1.424563 6 Li s + 14 1.197313 1 Li s 1 -1.165214 1 Li s + 2 0.944760 1 Li s 10 -0.815064 1 Li s + 27 -0.811988 1 Li dyy 24 -0.773713 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.387657D+00 + MO Center= 3.5D-01, -1.4D+00, 3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.474042 6 Li s 6 2.688453 1 Li s + 89 -1.291644 6 Li s 90 1.045657 6 Li s + 112 -0.922332 6 Li dxx 115 -0.921881 6 Li dyy + 117 -0.922334 6 Li dzz 1 -0.899615 1 Li s + 106 -0.854769 6 Li dxx 111 -0.854512 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.030133D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.701627 8 H s 41 1.672927 3 H s + 102 -1.324029 6 Li s 14 1.195871 1 Li s + 47 0.968388 3 H px 49 0.965189 3 H pz + 154 0.963460 8 H px 156 0.960605 8 H pz + 44 -0.833889 3 H px 46 -0.831177 3 H pz alpha - beta orbital overlaps @@ -94519,98 +148093,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.698 0.914 0.752 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.701 0.915 0.743 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 21 19 - overlap 0.862 0.868 0.687 0.955 0.935 0.895 0.529 0.795 0.619 0.787 + beta 11 12 13 14 15 16 19 18 21 19 + overlap 0.878 0.712 0.873 0.958 0.938 0.894 0.504 0.809 0.596 0.744 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 22 23 26 27 25 28 30 29 - overlap 0.617 0.658 0.894 0.692 0.687 0.772 0.540 0.823 0.855 0.937 + beta 21 25 22 23 26 27 24 28 30 29 + overlap 0.619 0.669 0.894 0.650 0.691 0.764 0.490 0.822 0.838 0.946 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 35 38 37 39 - overlap 0.920 0.954 0.896 0.948 0.664 0.940 0.641 0.715 0.970 0.732 + overlap 0.927 0.947 0.896 0.948 0.644 0.930 0.656 0.848 0.963 0.742 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 45 44 47 46 48 49 51 - overlap 0.974 0.779 0.948 0.772 0.882 0.832 0.627 0.667 0.792 0.962 + beta 41 43 42 45 44 47 46 48 51 49 + overlap 0.971 0.794 0.947 0.791 0.887 0.848 0.623 0.654 0.953 0.770 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 54 55 56 58 59 58 60 - overlap 0.620 0.906 0.718 0.873 0.896 0.768 0.648 0.773 0.703 0.931 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.661 0.903 0.723 0.885 0.898 0.802 0.734 0.808 0.798 0.926 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 66 65 67 69 68 70 - overlap 0.951 0.981 0.929 0.975 0.982 0.986 0.972 0.845 0.974 0.879 + overlap 0.928 0.982 0.911 0.977 0.973 0.977 0.973 0.677 0.839 0.824 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 79 77 78 80 - overlap 0.955 0.992 0.986 0.994 0.956 0.969 0.802 0.967 0.852 0.811 + overlap 0.952 0.993 0.985 0.994 0.959 0.975 0.840 0.969 0.887 0.849 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 84 85 86 86 88 87 89 90 - overlap 0.805 0.871 0.670 0.944 0.640 0.728 0.752 0.848 0.803 0.962 + beta 81 82 84 85 86 83 88 87 89 90 + overlap 0.844 0.832 0.633 0.944 0.865 0.691 0.878 0.903 0.866 0.958 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 96 97 98 99 101 - overlap 0.952 0.870 0.979 0.885 0.994 0.985 0.996 0.996 0.994 0.994 + overlap 0.962 0.846 0.969 0.847 0.993 0.988 0.996 0.996 0.994 0.993 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.997 0.998 0.995 0.992 0.991 0.998 0.991 0.997 0.996 0.998 + overlap 0.995 0.998 0.992 0.994 0.993 0.998 0.991 0.996 0.997 0.998 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 122 118 119 116 122 - overlap 0.997 0.829 0.864 0.818 0.680 0.613 0.785 0.731 0.629 0.612 + overlap 0.997 0.812 0.891 0.808 0.692 0.702 0.751 0.788 0.595 0.571 alpha 121 122 123 124 125 126 127 128 129 130 beta 116 123 123 124 125 127 126 128 130 129 - overlap 0.708 0.630 0.673 0.904 0.876 0.982 0.937 0.976 0.987 0.994 + overlap 0.710 0.599 0.728 0.880 0.864 0.987 0.938 0.979 0.974 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.983 0.997 0.986 0.998 0.948 0.960 0.998 0.994 0.995 1.000 + overlap 0.971 0.997 0.984 0.998 0.951 0.965 0.999 0.993 0.994 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 1.000 0.999 0.998 0.998 0.929 0.973 0.953 1.000 0.999 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.998 0.996 0.948 0.950 1.000 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.997 1.000 0.985 0.983 1.000 + overlap 0.999 0.997 1.000 0.984 0.983 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7550 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.32631452 y = -0.85311871 z = -0.32745712 + x = -0.33028698 y = -0.86218725 z = -0.33072137 moments of inertia (a.u.) ------------------ - 425.082615049032 10.177778424455 133.945513149262 - 10.177778424455 531.055874997706 11.246390251214 - 133.945513149262 11.246390251214 420.518319676591 + 426.781333971088 10.119785653351 133.928084864833 + 10.119785653351 536.644339301794 11.202871492175 + 133.928084864833 11.202871492175 422.680848909159 Multipole analysis of the density --------------------------------- @@ -94619,18 +148193,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.456069 3.265736 0.645562 -3.455229 - 1 0 1 0 -0.605800 3.745682 3.871308 -8.222790 - 1 0 0 1 0.437799 3.241138 0.658806 -3.462146 + 1 1 0 0 0.491516 3.318583 0.670602 -3.497670 + 1 0 1 0 -0.648761 3.795514 3.875402 -8.319677 + 1 0 0 1 0.463628 3.276427 0.684221 -3.497020 - 2 2 0 0 -0.623431 -68.997815 -51.865189 120.239572 - 2 1 1 0 0.206473 -0.842859 -1.120701 2.170034 - 2 1 0 1 -11.575945 23.018172 25.805910 -60.400028 - 2 0 2 0 -10.551517 -67.558987 -61.260985 118.268455 - 2 0 1 1 0.106843 -0.715150 -1.040556 1.862549 - 2 0 0 2 -0.237895 -69.851621 -52.793606 122.407333 + 2 2 0 0 -0.573063 -69.831163 -52.344433 121.602532 + 2 1 1 0 0.027145 -1.155175 -1.356315 2.538635 + 2 1 0 1 -11.523082 23.011375 25.831110 -60.365567 + 2 0 2 0 -10.445492 -67.263823 -60.863050 117.681381 + 2 0 1 1 -0.069563 -1.012202 -1.265057 2.207697 + 2 0 0 2 -0.205842 -70.558999 -53.250929 123.604086 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -94646,29 +148280,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.025983 -2.664474 -2.010252 -0.000168 0.000479 -0.000157 - 2 h -1.845720 -2.440070 2.516997 -0.000171 -0.000794 0.001395 - 3 h 0.012214 5.518166 0.038330 -0.001014 -0.000659 -0.001023 - 4 h 2.495060 -2.417569 -1.899595 0.001368 -0.000800 -0.000180 - 5 li 2.770774 0.376826 -4.579003 0.000046 0.001226 0.000641 - 6 li 2.034067 -2.834032 1.988769 -0.000997 0.000771 -0.000956 - 7 li -4.529855 0.339251 2.842050 0.000683 0.001191 0.000022 - 8 h 1.136207 5.463971 1.157429 0.000254 -0.001413 0.000259 + 1 li -2.002326 -2.708926 -1.984614 -0.000119 0.000184 -0.000111 + 2 h -1.868789 -2.400530 2.504362 -0.001085 -0.000260 0.001354 + 3 h 0.047582 5.508570 0.072305 0.000487 -0.000770 0.000472 + 4 h 2.476354 -2.375371 -1.931136 0.001290 -0.000164 -0.001264 + 5 li 2.744158 0.360335 -4.630546 0.000116 0.000916 0.000894 + 6 li 2.072672 -2.805780 2.027350 -0.000300 0.000413 -0.000216 + 7 li -4.586721 0.323499 2.811937 0.000834 0.000974 0.000081 + 8 h 1.163833 5.440273 1.185067 -0.001223 -0.001293 -0.001210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.07 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 5.09 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -29.70266433 -4.7D-04 0.00141 0.00083 0.07380 0.14242 1638.3 +@ 21 -29.70288926 -1.0D-03 0.00135 0.00081 0.10432 0.18575 110.3 - Limiting step in negative mode 1 eval=-2.6D-04 grad= 2.4D-03 step=-9.0D-02 + Limiting step in negative mode 1 eval=-1.9D-04 grad=-2.3D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -94701,9 +148335,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -94727,7 +148361,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -94739,1956 +148373,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1593.3 - Time prior to 1st pass: 1593.3 + Time after variat. SCF: 110.5 + Time prior to 1st pass: 110.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7029388142 -4.67D+01 3.02D-04 3.56D-05 1597.4 - 1.68D-04 2.78D-05 - d= 0,ls=0.0,diis 2 -29.7029959766 -5.72D-05 2.50D-04 5.51D-06 1601.4 - 4.65D-05 3.97D-06 - d= 0,ls=0.0,diis 3 -29.7030015526 -5.58D-06 1.22D-04 1.05D-06 1605.4 - 1.38D-05 7.72D-07 - d= 0,ls=0.0,diis 4 -29.7030025623 -1.01D-06 5.45D-05 3.95D-07 1609.4 - 7.73D-06 2.00D-07 - d= 0,ls=0.0,diis 5 -29.7030025092 5.31D-08 3.25D-05 4.05D-07 1613.4 - 4.18D-06 1.67D-07 - d= 0,ls=0.0,diis 6 -29.7030034867 -9.77D-07 9.36D-06 1.43D-08 1617.4 - 1.89D-06 7.43D-09 + d= 0,ls=0.0,diis 1 -29.7032013923 -4.67D+01 2.49D-04 2.40D-05 110.7 + 1.55D-04 2.05D-05 + d= 0,ls=0.0,diis 2 -29.7032408089 -3.94D-05 1.77D-04 2.70D-06 111.0 + 4.22D-05 1.96D-06 + d= 0,ls=0.0,diis 3 -29.7032435404 -2.73D-06 7.28D-05 6.56D-07 111.2 + 1.13D-05 5.76D-07 + d= 0,ls=0.0,diis 4 -29.7032443226 -7.82D-07 3.92D-05 1.32D-07 111.4 + 4.84D-06 8.03D-08 + d= 0,ls=0.0,diis 5 -29.7032442468 7.58D-08 2.15D-05 1.59D-07 111.7 + 2.44D-06 6.35D-08 + d= 0,ls=0.0,diis 6 -29.7032446160 -3.69D-07 6.76D-06 1.11D-08 111.9 + 1.54D-06 5.33D-09 - Total DFT energy = -29.703003486723 - One electron energy = -72.745477857905 - Coulomb energy = 31.869642401383 - Exchange-Corr. energy = -5.834932456489 - Nuclear repulsion energy = 17.007764426289 + Total DFT energy = -29.703244616004 + One electron energy = -72.704480749630 + Coulomb energy = 31.848289574982 + Exchange-Corr. energy = -5.834196538112 + Nuclear repulsion energy = 16.987143096756 - Numeric. integr. density = 15.000003962910 + Numeric. integr. density = 15.000002224022 - Total iterative time = 24.1s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783468D+00 - MO Center= 1.5D+00, 1.8D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.783597D+00 + MO Center= 1.4D+00, 1.7D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587274 5 Li s 61 0.435898 5 Li s + 60 0.587331 5 Li s 61 0.435953 5 Li s + 65 0.091530 5 Li s 131 0.040165 7 Li s + 83 -0.036565 5 Li dxx 86 -0.036271 5 Li dyy + 88 -0.036300 5 Li dzz 73 -0.029395 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783390D+00 - MO Center= -2.4D+00, 1.6D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.783447D+00 + MO Center= -2.5D+00, 1.5D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587265 7 Li s 119 0.435923 7 Li s + 118 0.587332 7 Li s 119 0.435951 7 Li s + 123 0.091493 7 Li s 73 0.040631 5 Li s + 146 -0.036615 7 Li dzz 141 -0.036259 7 Li dxx + 144 -0.036234 7 Li dyy 131 -0.030135 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763731D+00 + Vector 3 Occ=1.000000D+00 E=-1.765617D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587129 6 Li s 90 0.435058 6 Li s + 89 0.587251 6 Li s 90 0.435138 6 Li s + 94 0.087089 6 Li s 112 -0.039910 6 Li dxx + 117 -0.039803 6 Li dzz 115 -0.035852 6 Li dyy + 98 0.028343 6 Li s 14 -0.025882 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.760032D+00 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.758933D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587943 1 Li s 2 0.431809 1 Li s + 1 0.588032 1 Li s 2 0.431844 1 Li s + 6 0.105954 1 Li s 24 -0.046729 1 Li dxx + 29 -0.046718 1 Li dzz 10 0.044500 1 Li s + 27 -0.044280 1 Li dyy 14 -0.035776 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.751323D-01 - MO Center= 3.0D-01, 2.9D+00, 3.2D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.745997D-01 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.246236 8 H s 41 0.244755 3 H s - 42 0.197810 3 H s 149 0.189029 8 H s - 40 0.182068 3 H s 147 0.182075 8 H s - 14 -0.152425 1 Li s + 41 0.245142 3 H s 148 0.246345 8 H s + 42 0.197401 3 H s 149 0.189077 8 H s + 40 0.182106 3 H s 147 0.182114 8 H s + 14 -0.159273 1 Li s 73 0.090037 5 Li s + 131 0.090176 7 Li s 43 -0.036320 3 H s - Vector 6 Occ=1.000000D+00 E=-2.891934D-01 - MO Center= 8.1D-02, -1.2D+00, 8.0D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.888314D-01 + MO Center= 8.6D-02, -1.1D+00, 7.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.237908 2 H s 52 0.237393 4 H s - 94 0.230639 6 Li s 6 0.192167 1 Li s - 31 0.167050 2 H s 51 0.166618 4 H s + 52 0.239270 4 H s 32 0.237683 2 H s + 94 0.232704 6 Li s 6 0.194972 1 Li s + 31 0.166217 2 H s 51 0.166886 4 H s + 65 0.123997 5 Li s 123 0.123865 7 Li s + 30 0.111533 2 H s 50 0.111956 4 H s - Vector 7 Occ=1.000000D+00 E=-2.603126D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.603303D-01 + MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.291615 2 H s 52 -0.292201 4 H s - 31 0.188100 2 H s 51 -0.188408 4 H s - 65 -0.156680 5 Li s 123 0.156299 7 Li s + 32 0.292856 2 H s 52 -0.292503 4 H s + 31 0.188261 2 H s 51 -0.187698 4 H s + 65 -0.157203 5 Li s 123 0.157887 7 Li s + 30 0.123685 2 H s 50 -0.123285 4 H s + 61 0.058166 5 Li s 119 -0.058321 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.672872D-01 - MO Center= -1.3D+00, -2.1D-02, -1.3D+00, r^2= 8.3D+00 + Vector 8 Occ=1.000000D+00 E=-1.676644D-01 + MO Center= -1.3D+00, -4.2D-02, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.519791 1 Li s 102 -0.471971 6 Li s - 10 0.446124 1 Li s 65 0.212333 5 Li s - 6 0.210805 1 Li s 123 0.211016 7 Li s - 98 -0.186069 6 Li s + 14 0.526588 1 Li s 102 -0.465131 6 Li s + 10 0.448695 1 Li s 65 0.215582 5 Li s + 123 0.216506 7 Li s 6 0.205132 1 Li s + 98 -0.187695 6 Li s 66 -0.144781 5 Li px + 126 -0.143854 7 Li pz 94 -0.137820 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.429428D-01 - MO Center= -1.1D+00, 6.1D-01, -1.0D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.429417D-01 + MO Center= -1.1D+00, 5.8D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.472575 5 Li s 131 -0.472731 7 Li s - 69 0.396221 5 Li s 127 -0.395954 7 Li s - 65 0.315393 5 Li s 123 -0.314110 7 Li s + 73 0.472271 5 Li s 131 -0.473156 7 Li s + 69 0.391519 5 Li s 127 -0.388161 7 Li s + 65 0.320516 5 Li s 123 -0.318616 7 Li s + 124 0.143902 7 Li px 68 -0.142620 5 Li pz + 53 -0.138462 4 H s 33 0.137617 2 H s - Vector 10 Occ=0.000000D+00 E=-1.311405D-01 - MO Center= 4.8D-01, 2.1D-01, 5.0D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.305483D-01 + MO Center= 4.5D-01, 1.9D-01, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.785465 6 Li s 14 -0.400567 1 Li s - 127 0.328631 7 Li s 69 0.326097 5 Li s - 6 -0.256204 1 Li s 94 0.201052 6 Li s - 130 0.186813 7 Li pz 70 0.185390 5 Li px - 43 -0.177627 3 H s 65 0.175611 5 Li s + 102 0.751340 6 Li s 14 -0.324037 1 Li s + 69 0.320332 5 Li s 127 0.321621 7 Li s + 6 -0.260794 1 Li s 94 0.203593 6 Li s + 70 0.187115 5 Li px 130 0.186620 7 Li pz + 43 -0.173625 3 H s 123 0.174323 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.204703D-01 - MO Center= -3.1D-01, -2.5D+00, -3.2D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.205900D-01 + MO Center= -2.9D-01, -2.5D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.848584 1 Li s 73 -0.930032 5 Li s - 131 -0.927365 7 Li s 98 0.382975 6 Li s - 102 0.355008 6 Li s 16 0.240413 1 Li py - 33 -0.200977 2 H s 53 -0.200150 4 H s - 10 0.196036 1 Li s 12 -0.192294 1 Li py + 14 1.935880 1 Li s 131 -0.958151 7 Li s + 73 -0.949602 5 Li s 98 0.375829 6 Li s + 102 0.312267 6 Li s 16 0.255779 1 Li py + 33 -0.199098 2 H s 53 -0.199488 4 H s + 10 0.198101 1 Li s 12 -0.193193 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.127840D-01 - MO Center= 3.4D-01, 1.2D-01, 3.4D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.123425D-01 + MO Center= 3.2D-01, 1.3D-01, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.317580 7 Li s 73 1.302857 5 Li s - 53 -0.402285 4 H s 33 0.398060 2 H s - 17 0.338805 1 Li pz 70 0.339807 5 Li px - 130 -0.340158 7 Li pz 15 -0.335906 1 Li px - 127 -0.258260 7 Li s 69 0.254507 5 Li s + 73 1.381000 5 Li s 131 -1.369346 7 Li s + 33 0.405344 2 H s 53 -0.401552 4 H s + 17 0.365909 1 Li pz 15 -0.357664 1 Li px + 70 0.345410 5 Li px 130 -0.340613 7 Li pz + 69 0.247874 5 Li s 127 -0.245792 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.121660D-01 - MO Center= 7.9D-01, -5.3D-01, 7.7D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.122914D-01 + MO Center= 7.7D-01, -5.6D-01, 7.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.297152 6 Li s 14 -1.124828 1 Li s - 73 -0.577307 5 Li s 131 -0.558874 7 Li s - 10 0.320236 1 Li s 98 0.296385 6 Li s - 103 -0.287183 6 Li px 105 -0.282114 6 Li pz - 99 0.262606 6 Li px 101 0.262515 6 Li pz + 102 2.239874 6 Li s 14 -1.131194 1 Li s + 131 -0.554584 7 Li s 73 -0.527279 5 Li s + 10 0.310025 1 Li s 103 -0.284483 6 Li px + 98 0.279816 6 Li s 105 -0.278397 6 Li pz + 99 0.272674 6 Li px 101 0.264886 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.592263D-02 - MO Center= 7.4D-01, -3.7D-01, 7.2D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.581976D-02 + MO Center= 7.1D-01, -3.5D-01, 7.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.755535 1 Li s 102 -2.086111 6 Li s - 150 -0.965684 8 H s 43 0.844954 3 H s - 104 -0.502904 6 Li py 100 -0.495955 6 Li py - 73 -0.427370 5 Li s 15 0.415809 1 Li px - 17 0.406940 1 Li pz 131 -0.406814 7 Li s + 14 2.825382 1 Li s 102 -2.267854 6 Li s + 150 -0.933284 8 H s 43 0.822060 3 H s + 104 -0.505385 6 Li py 100 -0.501221 6 Li py + 15 0.425397 1 Li px 17 0.418377 1 Li pz + 103 0.362315 6 Li px 73 -0.358410 5 Li s - Vector 15 Occ=0.000000D+00 E=-9.233956D-02 - MO Center= -3.9D-01, -1.3D+00, -3.9D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.233899D-02 + MO Center= -4.2D-01, -1.3D+00, -4.4D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.525556 7 Li s 73 0.513828 5 Li s - 129 0.427055 7 Li py 71 -0.423392 5 Li py - 33 0.309177 2 H s 53 -0.305850 4 H s - 75 -0.291691 5 Li py 133 0.292371 7 Li py - 99 0.286843 6 Li px 101 -0.287835 6 Li pz + 131 0.478254 7 Li s 73 -0.465409 5 Li s + 71 0.425999 5 Li py 129 -0.424589 7 Li py + 33 -0.303881 2 H s 53 0.304779 4 H s + 75 0.281693 5 Li py 101 0.279374 6 Li pz + 133 -0.280688 7 Li py 99 -0.277366 6 Li px - Vector 16 Occ=0.000000D+00 E=-8.586836D-02 - MO Center= 5.3D-03, 1.6D+00, 2.7D-02, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-8.570164D-02 + MO Center= 1.3D-02, 1.6D+00, 3.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.330153 1 Li s 73 -0.994051 5 Li s - 131 -0.996544 7 Li s 150 -0.778681 8 H s - 10 -0.677640 1 Li s 69 0.633857 5 Li s - 127 0.636240 7 Li s 43 0.538688 3 H s - 16 0.529599 1 Li py 129 -0.462150 7 Li py + 14 1.274794 1 Li s 73 -0.998895 5 Li s + 131 -0.993129 7 Li s 150 -0.791347 8 H s + 10 -0.715551 1 Li s 69 0.623618 5 Li s + 127 0.621117 7 Li s 16 0.542294 1 Li py + 43 0.544299 3 H s 71 -0.448603 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.784410D-02 - MO Center= -6.2D-01, -6.7D-01, -6.2D-01, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.805767D-02 + MO Center= -5.7D-01, -7.0D-01, -5.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.554519 1 Li s 131 -1.780086 7 Li s - 73 -1.771044 5 Li s 33 -1.139891 2 H s - 53 -1.142842 4 H s 127 0.741961 7 Li s - 69 0.736793 5 Li s 10 0.675381 1 Li s - 128 0.618091 7 Li px 72 0.613119 5 Li pz + 14 3.351611 1 Li s 73 -1.616482 5 Li s + 131 -1.606996 7 Li s 53 -1.113594 4 H s + 33 -1.107482 2 H s 69 0.731864 5 Li s + 127 0.730147 7 Li s 10 0.635634 1 Li s + 72 0.623851 5 Li pz 128 0.625973 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.379414D-02 - MO Center= 4.9D-01, -5.9D-01, 4.9D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.387808D-02 + MO Center= 5.1D-01, -6.3D-01, 5.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.448307 2 H s 53 -1.441795 4 H s - 127 -0.721645 7 Li s 69 0.713964 5 Li s - 72 0.677168 5 Li pz 101 -0.673054 6 Li pz - 128 -0.669370 7 Li px 99 0.664431 6 Li px - 103 0.560068 6 Li px 105 -0.559783 6 Li pz + 33 1.433900 2 H s 53 -1.438670 4 H s + 69 0.700004 5 Li s 101 -0.692880 6 Li pz + 127 -0.692946 7 Li s 99 0.679411 6 Li px + 72 0.670379 5 Li pz 128 -0.654995 7 Li px + 103 0.576343 6 Li px 105 -0.548501 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.341372D-02 - MO Center= -7.8D-01, -1.4D+00, -7.8D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.311934D-02 + MO Center= -8.9D-01, -1.5D+00, -9.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.241184 1 Li s 102 -5.199515 6 Li s - 73 -3.009631 5 Li s 131 -3.015262 7 Li s - 98 1.107636 6 Li s 15 0.867932 1 Li px - 17 0.857717 1 Li pz 103 0.822485 6 Li px - 105 0.812201 6 Li pz 150 -0.741303 8 H s + 14 11.630607 1 Li s 102 -5.510967 6 Li s + 131 -3.020280 7 Li s 73 -3.002171 5 Li s + 98 1.065171 6 Li s 105 0.864349 6 Li pz + 15 0.852547 1 Li px 103 0.854170 6 Li px + 17 0.846856 1 Li pz 150 -0.755137 8 H s - Vector 20 Occ=0.000000D+00 E=-7.086662D-02 - MO Center= -1.1D+00, 7.3D-01, -1.1D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.067696D-02 + MO Center= -1.2D+00, 7.0D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.501471 6 Li s 73 -3.086667 5 Li s - 131 -3.075674 7 Li s 104 1.128239 6 Li py - 98 1.096461 6 Li s 43 -1.020754 3 H s - 150 0.952157 8 H s 103 -0.725293 6 Li px - 14 -0.718359 1 Li s 105 -0.720923 6 Li pz + 102 4.909877 6 Li s 73 -3.303872 5 Li s + 131 -3.279458 7 Li s 98 1.074276 6 Li s + 104 1.061988 6 Li py 43 -0.986806 3 H s + 150 0.899637 8 H s 103 -0.670397 6 Li px + 105 -0.669998 6 Li pz 76 -0.649260 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.657064D-02 - MO Center= -3.8D-01, -1.9D+00, -3.6D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.623989D-02 + MO Center= -2.3D-01, -1.8D+00, -2.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.937801 1 Li s 102 -3.554958 6 Li s - 10 1.296318 1 Li s 16 1.098198 1 Li py - 104 -1.040872 6 Li py 131 -0.872183 7 Li s - 73 -0.838057 5 Li s 134 0.763325 7 Li pz - 74 0.756522 5 Li px 150 -0.693616 8 H s + 14 3.866222 1 Li s 102 -3.829168 6 Li s + 10 1.248918 1 Li s 16 1.069053 1 Li py + 104 -1.054975 6 Li py 74 0.755142 5 Li px + 150 -0.734246 8 H s 134 0.722358 7 Li pz + 73 -0.690957 5 Li s 131 -0.632412 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.569323D-02 - MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.552450D-02 + MO Center= -1.9D+00, 1.7D+00, -1.8D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.716881 5 Li s 131 -1.705740 7 Li s - 69 -1.406014 5 Li s 127 1.402237 7 Li s - 74 -0.714477 5 Li px 134 0.697007 7 Li pz - 133 -0.516784 7 Li py 75 0.507868 5 Li py - 129 -0.452106 7 Li py 71 0.445873 5 Li py + 131 -1.832718 7 Li s 73 1.759151 5 Li s + 69 -1.445133 5 Li s 127 1.438737 7 Li s + 134 0.815799 7 Li pz 74 -0.786886 5 Li px + 75 0.461497 5 Li py 71 0.454576 5 Li py + 133 -0.452535 7 Li py 129 -0.442341 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.305117D-02 - MO Center= 5.0D-01, 4.8D-01, 5.1D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.304035D-02 + MO Center= 5.3D-01, 6.5D-01, 5.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.538417 6 Li pz 103 1.521545 6 Li px - 17 1.369082 1 Li pz 15 -1.340489 1 Li px - 76 -1.130037 5 Li pz 132 1.129000 7 Li px - 134 1.005825 7 Li pz 74 -0.996035 5 Li px - 101 -0.822752 6 Li pz 99 0.816345 6 Li px + 105 1.468552 6 Li pz 103 -1.447568 6 Li px + 17 -1.341428 1 Li pz 15 1.325845 1 Li px + 132 -1.143099 7 Li px 76 1.130390 5 Li pz + 131 -1.006133 7 Li s 73 1.000208 5 Li s + 74 0.862808 5 Li px 134 -0.857628 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.112353D-02 - MO Center= 2.3D-01, 1.1D+00, 2.4D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.075186D-02 + MO Center= -5.2D-02, 1.1D+00, -4.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.762544 1 Li s 73 -7.363959 5 Li s - 131 -7.370010 7 Li s 10 4.208481 1 Li s - 76 -1.793594 5 Li pz 132 -1.793642 7 Li px - 134 1.525014 7 Li pz 127 -1.513590 7 Li s - 69 -1.505363 5 Li s 74 1.507230 5 Li px + 14 13.800155 1 Li s 73 -6.985708 5 Li s + 131 -6.979333 7 Li s 10 4.371994 1 Li s + 76 -1.791424 5 Li pz 132 -1.778878 7 Li px + 127 -1.591206 7 Li s 69 -1.580401 5 Li s + 134 1.439292 7 Li pz 74 1.422758 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.805320D-02 - MO Center= 1.3D+00, -1.6D+00, 1.2D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.777993D-02 + MO Center= 1.4D+00, -1.7D+00, 1.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.700709 1 Li s 73 -2.882182 5 Li s - 131 -2.857299 7 Li s 98 -2.453544 6 Li s - 102 -1.910271 6 Li s 103 1.083365 6 Li px - 105 1.071768 6 Li pz 33 1.025931 2 H s - 53 1.029834 4 H s 16 0.982086 1 Li py + 14 7.912793 1 Li s 73 -3.896945 5 Li s + 131 -3.878005 7 Li s 98 -2.347643 6 Li s + 16 1.199118 1 Li py 53 1.032397 4 H s + 33 1.024801 2 H s 103 0.839290 6 Li px + 105 0.817470 6 Li pz 99 0.806748 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.514281D-02 - MO Center= -1.0D+00, -2.4D+00, -1.1D+00, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.473306D-02 + MO Center= -1.0D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.618251 1 Li px 17 -3.335275 1 Li pz - 131 2.848523 7 Li s 73 -2.057738 5 Li s - 105 1.702362 6 Li pz 103 -1.293532 6 Li px - 102 -1.236981 6 Li s 76 0.965883 5 Li pz - 132 -0.835528 7 Li px 72 0.644932 5 Li pz + 15 4.028285 1 Li px 131 3.948872 7 Li s + 17 -3.280084 1 Li pz 102 -2.879123 6 Li s + 73 -2.217165 5 Li s 105 1.909656 6 Li pz + 14 1.130210 1 Li s 103 -0.960639 6 Li px + 76 0.934455 5 Li pz 132 -0.648347 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.463399D-02 - MO Center= -1.2D+00, -8.5D-02, -1.1D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.451704D-02 + MO Center= -1.0D+00, -1.8D-01, -8.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.632253 6 Li s 14 -8.862363 1 Li s - 73 -7.439604 5 Li s 131 -7.177356 7 Li s - 103 -3.840348 6 Li px 105 -3.599353 6 Li pz - 17 -3.343475 1 Li pz 15 -2.989750 1 Li px - 16 2.382115 1 Li py 43 -2.257152 3 H s + 102 23.443682 6 Li s 14 -9.208105 1 Li s + 73 -7.423518 5 Li s 131 -6.653348 7 Li s + 103 -3.976820 6 Li px 17 -3.659684 1 Li pz + 105 -3.546171 6 Li pz 15 -2.779471 1 Li px + 98 2.390922 6 Li s 16 2.331714 1 Li py - Vector 28 Occ=0.000000D+00 E=-5.004299D-02 - MO Center= 6.6D-01, -1.8D+00, 6.3D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.981504D-02 + MO Center= 5.9D-01, -1.6D+00, 5.7D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.146831 1 Li s 131 -1.589605 7 Li s - 73 -1.547108 5 Li s 16 1.533969 1 Li py - 102 1.532387 6 Li s 104 1.509824 6 Li py - 150 -0.997730 8 H s 75 -0.936582 5 Li py - 133 -0.923296 7 Li py 43 0.631857 3 H s + 104 1.358769 6 Li py 16 1.275705 1 Li py + 14 1.258998 1 Li s 75 -1.020912 5 Li py + 133 -1.005367 7 Li py 150 -0.960050 8 H s + 131 -0.658483 7 Li s 43 0.648870 3 H s + 73 -0.564631 5 Li s 15 -0.533505 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.689032D-02 - MO Center= -1.7D+00, -1.6D+00, -1.7D+00, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.640366D-02 + MO Center= -1.6D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.103880 1 Li s 131 -8.591767 7 Li s - 73 -8.519601 5 Li s 102 3.716931 6 Li s - 16 3.370864 1 Li py 15 2.597436 1 Li px - 17 2.575515 1 Li pz 132 -2.048004 7 Li px - 76 -2.025895 5 Li pz 33 -1.080651 2 H s + 14 14.635671 1 Li s 131 -8.357711 7 Li s + 73 -8.230490 5 Li s 16 3.521800 1 Li py + 102 2.677358 6 Li s 15 2.633666 1 Li px + 17 2.567143 1 Li pz 132 -2.025834 7 Li px + 76 -1.940530 5 Li pz 33 -1.096718 2 H s - Vector 30 Occ=0.000000D+00 E=-4.659407D-02 - MO Center= -2.2D-01, -1.2D+00, -2.0D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.619627D-02 + MO Center= -2.6D-01, -1.2D+00, -1.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.755601 5 Li s 131 -1.586666 7 Li s - 134 1.257699 7 Li pz 74 -1.244038 5 Li px - 76 1.173536 5 Li pz 132 -1.098584 7 Li px - 133 -1.077715 7 Li py 75 1.054451 5 Li py - 127 0.616245 7 Li s 69 -0.603371 5 Li s + 133 -1.228498 7 Li py 75 1.203687 5 Li py + 76 1.130966 5 Li pz 17 -1.079920 1 Li pz + 74 -1.022256 5 Li px 134 1.016243 7 Li pz + 132 -0.948314 7 Li px 15 0.859763 1 Li px + 73 0.846390 5 Li s 127 0.694921 7 Li s - Vector 31 Occ=0.000000D+00 E=-3.978698D-02 - MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.978683D-02 + MO Center= -4.6D-01, -1.2D+00, -4.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.691351 7 Li s 73 24.328131 5 Li s - 17 8.073443 1 Li pz 15 -7.963068 1 Li px - 134 4.365344 7 Li pz 74 -4.275459 5 Li px - 133 3.708593 7 Li py 75 -3.681026 5 Li py - 69 2.945605 5 Li s 127 -2.955585 7 Li s + 131 -24.747735 7 Li s 73 24.504669 5 Li s + 17 8.178738 1 Li pz 15 -8.050767 1 Li px + 134 4.345320 7 Li pz 74 -4.271043 5 Li px + 75 -3.661055 5 Li py 133 3.670513 7 Li py + 69 3.027834 5 Li s 127 -3.035395 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.810838D-02 - MO Center= 4.0D-01, -9.1D-01, 3.8D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.716026D-02 + MO Center= 4.5D-01, -1.0D+00, 4.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.495758 1 Li s 73 -20.680202 5 Li s - 131 -20.172279 7 Li s 102 18.126478 6 Li s - 76 -3.536008 5 Li pz 132 -3.453214 7 Li px - 75 3.201132 5 Li py 133 3.093819 7 Li py - 74 2.993461 5 Li px 134 2.977955 7 Li pz + 14 23.531514 1 Li s 73 -20.091375 5 Li s + 131 -19.849052 7 Li s 102 17.153266 6 Li s + 76 -3.611018 5 Li pz 132 -3.553703 7 Li px + 75 3.060247 5 Li py 133 2.993448 7 Li py + 104 2.923426 6 Li py 134 2.795649 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.331675D-02 - MO Center= -9.0D-01, -6.7D-01, -9.0D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.285135D-02 + MO Center= -1.0D+00, -5.9D-01, -1.0D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.498778 1 Li s 102 -21.015878 6 Li s - 131 -10.332348 7 Li s 73 -10.169932 5 Li s - 16 6.110337 1 Li py 74 3.955446 5 Li px - 134 3.956970 7 Li pz 15 3.264231 1 Li px - 17 3.276264 1 Li pz 104 -2.797623 6 Li py + 14 43.681257 1 Li s 102 -19.328571 6 Li s + 131 -11.722673 7 Li s 73 -11.553098 5 Li s + 16 6.312325 1 Li py 74 4.049109 5 Li px + 134 4.044811 7 Li pz 15 3.094766 1 Li px + 17 3.094622 1 Li pz 104 -2.492126 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.093537D-02 - MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.088936D-02 + MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.451566 6 Li pz 103 4.406087 6 Li px - 131 2.494636 7 Li s 73 -2.479859 5 Li s - 74 -2.442105 5 Li px 134 2.446597 7 Li pz - 17 1.665940 1 Li pz 15 -1.633404 1 Li px - 132 1.472706 7 Li px 76 -1.401844 5 Li pz + 105 -4.446115 6 Li pz 103 4.415633 6 Li px + 73 -3.669048 5 Li s 131 3.477252 7 Li s + 134 2.260542 7 Li pz 74 -2.231414 5 Li px + 132 1.598767 7 Li px 76 -1.566372 5 Li pz + 17 1.334857 1 Li pz 101 1.301360 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.812599D-02 - MO Center= -6.0D-01, -8.2D-01, -6.0D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.744557D-02 + MO Center= -8.8D-01, -7.7D-01, -9.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.693890 1 Li s 102 -21.077702 6 Li s - 73 -7.185240 5 Li s 131 -6.804949 7 Li s - 15 6.591498 1 Li px 17 6.435084 1 Li pz - 103 4.435472 6 Li px 105 4.317665 6 Li pz - 10 -3.764240 1 Li s 98 2.197985 6 Li s + 14 33.294493 1 Li s 102 -18.462994 6 Li s + 73 -8.175170 5 Li s 15 6.495273 1 Li px + 131 -6.009602 7 Li s 17 5.972241 1 Li pz + 10 -3.974444 1 Li s 103 3.923816 6 Li px + 105 3.671146 6 Li pz 104 2.439522 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.738364D-02 - MO Center= -1.0D+00, 1.5D+00, -9.8D-01, r^2= 8.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.654602D-02 + MO Center= -1.0D+00, 1.4D+00, -9.7D-01, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.225285 5 Li s 131 -28.313430 7 Li s - 76 5.898164 5 Li pz 132 -5.885957 7 Li px - 17 5.231427 1 Li pz 15 -5.072509 1 Li px - 75 -4.151262 5 Li py 133 4.118345 7 Li py - 134 3.976803 7 Li pz 74 -3.880949 5 Li px + 131 -27.186402 7 Li s 73 26.576834 5 Li s + 132 -5.872480 7 Li px 76 5.755925 5 Li pz + 17 5.191879 1 Li pz 15 -4.601785 1 Li px + 75 -3.823757 5 Li py 133 3.825632 7 Li py + 134 3.745580 7 Li pz 74 -3.621676 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.421758D-02 - MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 6.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.299543D-02 + MO Center= 2.6D+00, -1.3D+00, 2.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.901853 6 Li s 14 -23.136814 1 Li s - 103 -6.774801 6 Li px 105 -6.681986 6 Li pz - 73 -6.189125 5 Li s 131 -6.073059 7 Li s - 69 -3.518856 5 Li s 127 -3.529753 7 Li s - 15 -2.998465 1 Li px 17 -2.977549 1 Li pz + 102 42.287879 6 Li s 14 -30.389965 1 Li s + 103 -7.947861 6 Li px 105 -7.798207 6 Li pz + 131 -5.808939 7 Li s 73 -5.632389 5 Li s + 15 -4.166825 1 Li px 17 -4.040568 1 Li pz + 69 -2.869034 5 Li s 127 -2.807183 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.300510D-02 - MO Center= -4.6D-01, -2.1D-01, -4.2D-01, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.272746D-02 + MO Center= -5.7D-01, -9.7D-02, -5.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.428885 1 Li s 102 -35.943636 6 Li s - 10 10.039116 1 Li s 15 5.973180 1 Li px - 17 5.855416 1 Li pz 103 5.763341 6 Li px - 105 5.668239 6 Li pz 73 -4.897589 5 Li s - 131 -4.776707 7 Li s 127 -3.569960 7 Li s + 14 44.300925 1 Li s 102 -30.583809 6 Li s + 10 10.345136 1 Li s 73 -6.899386 5 Li s + 131 -6.878322 7 Li s 15 5.660879 1 Li px + 17 5.609655 1 Li pz 103 4.725122 6 Li px + 105 4.637086 6 Li pz 69 -4.067445 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.118222D-02 - MO Center= -6.7D-02, 1.2D+00, -8.7D-02, r^2= 6.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.045655D-02 + MO Center= -1.6D-01, 1.4D+00, -1.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.501147 7 Li s 73 14.345217 5 Li s - 17 6.843021 1 Li pz 15 -6.672182 1 Li px - 69 -4.498540 5 Li s 127 4.463550 7 Li s - 75 -3.400879 5 Li py 133 3.393162 7 Li py - 134 2.919113 7 Li pz 74 -2.861286 5 Li px + 73 17.035520 5 Li s 131 -17.076137 7 Li s + 17 7.596080 1 Li pz 15 -7.433059 1 Li px + 127 4.474157 7 Li s 69 -4.407513 5 Li s + 75 -3.799286 5 Li py 133 3.787113 7 Li py + 134 3.272457 7 Li pz 74 -3.214610 5 Li px - Vector 40 Occ=0.000000D+00 E=-2.001434D-02 - MO Center= 8.0D-01, -8.7D-01, 8.0D-01, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.970898D-02 + MO Center= 7.1D-01, -7.4D-01, 7.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.829958 1 Li s 102 -14.637629 6 Li s - 131 -14.685410 7 Li s 73 -14.563550 5 Li s - 98 -8.019643 6 Li s 16 5.513805 1 Li py - 15 4.667467 1 Li px 17 4.602695 1 Li pz - 134 3.323963 7 Li pz 74 3.273654 5 Li px + 14 44.226219 1 Li s 102 -16.000747 6 Li s + 73 -14.140589 5 Li s 131 -14.190165 7 Li s + 98 -7.456874 6 Li s 16 5.734725 1 Li py + 15 4.388271 1 Li px 17 4.310727 1 Li pz + 134 3.355028 7 Li pz 74 3.325141 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.237868D-02 - MO Center= -5.8D-01, -1.1D-03, -5.7D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.268071D-02 + MO Center= -5.8D-01, 2.4D-05, -5.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.432734 6 Li s 14 -14.268467 1 Li s - 73 -6.025882 5 Li s 131 -6.003959 7 Li s - 98 5.798269 6 Li s 103 -3.602993 6 Li px - 105 -3.541947 6 Li pz 43 3.309030 3 H s - 15 -3.128677 1 Li px 17 -3.086367 1 Li pz + 102 25.901199 6 Li s 14 -14.673877 1 Li s + 73 -6.039267 5 Li s 131 -5.992107 7 Li s + 98 5.945419 6 Li s 103 -3.679530 6 Li px + 105 -3.632107 6 Li pz 43 3.447719 3 H s + 15 -3.204322 1 Li px 17 -3.153342 1 Li pz - Vector 42 Occ=0.000000D+00 E= 5.512186D-04 - MO Center= -4.1D-01, -1.5D+00, -4.2D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 7.902819D-04 + MO Center= -4.0D-01, -1.5D+00, -4.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.506457 5 Li s 131 -10.454624 7 Li s - 17 5.254544 1 Li pz 15 -5.137325 1 Li px - 75 -1.901964 5 Li py 133 1.899449 7 Li py - 33 -1.795087 2 H s 53 1.779623 4 H s - 101 1.446467 6 Li pz 99 -1.411470 6 Li px + 131 -10.689435 7 Li s 73 10.615670 5 Li s + 17 5.499652 1 Li pz 15 -5.352556 1 Li px + 133 1.967570 7 Li py 75 -1.955311 5 Li py + 33 -1.687806 2 H s 53 1.696170 4 H s + 101 1.425218 6 Li pz 99 -1.391386 6 Li px - Vector 43 Occ=0.000000D+00 E= 1.124798D-03 - MO Center= 6.5D-02, 1.7D-01, 6.3D-02, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 1.602116D-03 + MO Center= 8.6D-02, -1.2D-01, 7.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.478643 1 Li s 131 -12.745952 7 Li s - 73 -12.624549 5 Li s 10 7.019826 1 Li s - 102 4.700090 6 Li s 69 -4.561812 5 Li s - 127 -4.566129 7 Li s 16 3.340204 1 Li py - 134 2.231560 7 Li pz 74 2.179073 5 Li px + 14 20.923109 1 Li s 131 -11.909367 7 Li s + 73 -11.747280 5 Li s 10 7.339246 1 Li s + 69 -4.669585 5 Li s 127 -4.676938 7 Li s + 102 3.635590 6 Li s 16 3.396726 1 Li py + 98 -2.250778 6 Li s 12 2.077594 1 Li py - Vector 44 Occ=0.000000D+00 E= 4.592175D-03 - MO Center= -4.2D-01, 9.6D-02, -4.2D-01, r^2= 4.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.518458D-03 + MO Center= -3.9D-01, 1.3D-01, -3.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.086399 1 Li s 73 -11.829310 5 Li s - 131 -11.704200 7 Li s 15 2.512663 1 Li px - 76 -2.482343 5 Li pz 132 -2.450917 7 Li px - 17 2.437081 1 Li pz 75 2.251291 5 Li py - 133 2.209263 7 Li py 134 1.846953 7 Li pz + 14 25.880568 1 Li s 73 -13.098188 5 Li s + 131 -12.990243 7 Li s 76 -2.732385 5 Li pz + 132 -2.713783 7 Li px 15 2.598650 1 Li px + 17 2.509456 1 Li pz 75 2.343338 5 Li py + 133 2.296599 7 Li py 134 2.023093 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.170003D-02 - MO Center= -8.3D-01, -1.5D+00, -8.3D-01, r^2= 3.1D+01 + Vector 45 Occ=0.000000D+00 E= 1.248798D-02 + MO Center= -9.3D-01, -9.2D-01, -9.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.917822 5 Li s 131 -6.941120 7 Li s - 33 -4.610561 2 H s 53 4.591908 4 H s - 13 1.686625 1 Li pz 11 -1.620311 1 Li px - 105 1.573217 6 Li pz 103 -1.554534 6 Li px - 75 -1.329438 5 Li py 133 1.325081 7 Li py + 131 -3.239751 7 Li s 73 3.160507 5 Li s + 33 -2.221387 2 H s 53 2.229168 4 H s + 13 1.457386 1 Li pz 11 -1.448621 1 Li px + 72 1.215994 5 Li pz 105 1.218191 6 Li pz + 75 -1.211935 5 Li py 133 1.216353 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.312613D-02 - MO Center= -3.0D-01, -3.1D-01, -3.3D-01, r^2= 3.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.343831D-02 + MO Center= -2.3D-01, -9.8D-01, -2.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.035830 5 Li s 131 -5.934749 7 Li s - 33 -3.478864 2 H s 53 3.449184 4 H s - 69 -2.533563 5 Li s 127 2.497920 7 Li s - 76 1.311798 5 Li pz 134 1.282340 7 Li pz - 74 -1.265196 5 Li px 132 -1.257708 7 Li px + 73 9.280575 5 Li s 131 -9.285949 7 Li s + 33 -5.383002 2 H s 53 5.381002 4 H s + 69 -2.341566 5 Li s 127 2.278099 7 Li s + 76 1.741922 5 Li pz 132 -1.702300 7 Li px + 134 1.533967 7 Li pz 17 1.524387 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.546790D-02 - MO Center= -7.5D-03, -5.9D-02, -6.7D-03, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.562365D-02 + MO Center= -2.8D-02, 1.6D-02, -4.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.121726 1 Li s 102 -9.832833 6 Li s - 14 4.442237 1 Li s 127 -3.732212 7 Li s - 69 -3.656019 5 Li s 98 -3.223087 6 Li s - 131 3.174699 7 Li s 11 3.139152 1 Li px - 13 3.087809 1 Li pz 73 2.979917 5 Li s + 10 10.415689 1 Li s 102 -8.461262 6 Li s + 127 -3.729852 7 Li s 69 -3.697577 5 Li s + 98 -3.370024 6 Li s 14 3.144555 1 Li s + 11 3.103832 1 Li px 13 3.056304 1 Li pz + 73 3.045107 5 Li s 131 3.010296 7 Li s - Vector 48 Occ=0.000000D+00 E= 2.234103D-02 - MO Center= -7.6D-01, -4.0D-01, -7.7D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.241700D-02 + MO Center= -8.3D-01, -4.1D-01, -8.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.226222 1 Li s 131 -7.143119 7 Li s - 73 -7.083134 5 Li s 98 -4.951384 6 Li s - 69 -3.822788 5 Li s 127 -3.827167 7 Li s - 102 3.410720 6 Li s 16 2.685449 1 Li py - 15 2.328701 1 Li px 17 2.322897 1 Li pz + 14 14.847995 1 Li s 131 -7.342400 7 Li s + 73 -7.110798 5 Li s 98 -4.915376 6 Li s + 69 -3.995858 5 Li s 127 -3.967024 7 Li s + 16 2.879032 1 Li py 17 2.510589 1 Li pz + 15 2.480374 1 Li px 33 2.193678 2 H s - Vector 49 Occ=0.000000D+00 E= 2.783355D-02 - MO Center= 2.8D-01, -1.0D+00, 3.0D-01, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.819561D-02 + MO Center= 4.5D-01, -7.7D-01, 4.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.140529 6 Li s 98 -14.853066 6 Li s - 131 -7.736177 7 Li s 73 -7.540524 5 Li s - 10 5.748478 1 Li s 33 3.627665 2 H s - 53 3.585736 4 H s 14 -3.396157 1 Li s - 43 -3.366213 3 H s 103 -3.164640 6 Li px + 73 9.077599 5 Li s 131 -8.802629 7 Li s + 105 2.933726 6 Li pz 69 -2.917616 5 Li s + 127 2.868901 7 Li s 103 -2.793371 6 Li px + 76 2.095569 5 Li pz 101 -2.081881 6 Li pz + 132 -2.059471 7 Li px 99 1.927670 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.888617D-02 - MO Center= 4.9D-01, -7.9D-01, 4.5D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.833255D-02 + MO Center= 3.3D-01, -9.1D-01, 3.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.726029 5 Li s 131 -9.744321 7 Li s - 69 -3.125182 5 Li s 127 3.086574 7 Li s - 105 3.002871 6 Li pz 103 -2.947883 6 Li px - 76 2.178822 5 Li pz 132 -2.186260 7 Li px - 101 -2.059364 6 Li pz 99 1.996123 6 Li px + 102 19.798454 6 Li s 98 -14.873147 6 Li s + 131 -6.968116 7 Li s 73 -6.529016 5 Li s + 14 -5.913023 1 Li s 10 5.761186 1 Li s + 33 3.501968 2 H s 53 3.481864 4 H s + 43 -3.452435 3 H s 103 -3.342367 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.545433D-02 - MO Center= -5.7D-01, -4.7D-01, -4.3D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.510614D-02 + MO Center= -4.8D-01, -4.5D-01, -4.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.262918 1 Li s 131 -7.266100 7 Li s - 10 -6.974969 1 Li s 102 -6.209289 6 Li s - 33 5.323137 2 H s 73 -5.336541 5 Li s - 53 5.112640 4 H s 98 2.739121 6 Li s - 69 -2.462799 5 Li s 16 2.404973 1 Li py + 14 17.221649 1 Li s 10 -6.218498 1 Li s + 131 -5.996389 7 Li s 102 -5.443102 6 Li s + 73 -5.395079 5 Li s 33 5.268711 2 H s + 53 5.194648 4 H s 69 -2.522898 5 Li s + 98 2.429834 6 Li s 127 -2.440469 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.571509D-02 - MO Center= -6.5D-01, 1.5D-01, -7.6D-01, r^2= 3.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.560886D-02 + MO Center= -7.2D-01, 1.3D-01, -7.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.573561 5 Li s 131 -22.132897 7 Li s - 15 -5.772873 1 Li px 17 5.775401 1 Li pz - 74 -3.652081 5 Li px 127 3.616792 7 Li s - 134 3.586060 7 Li pz 69 -3.381583 5 Li s - 75 -3.016068 5 Li py 133 2.935834 7 Li py + 73 22.570746 5 Li s 131 -22.517825 7 Li s + 17 5.944167 1 Li pz 15 -5.877883 1 Li px + 127 3.660742 7 Li s 134 3.561872 7 Li pz + 69 -3.543499 5 Li s 74 -3.530651 5 Li px + 75 -3.018214 5 Li py 133 2.985096 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.922984D-02 - MO Center= -6.1D-02, -1.5D+00, -6.7D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.900421D-02 + MO Center= -4.1D-02, -1.5D+00, -4.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.030200 1 Li s 73 -10.554801 5 Li s - 131 -10.224670 7 Li s 102 -9.489846 6 Li s - 10 -4.447929 1 Li s 15 3.399029 1 Li px - 17 3.269100 1 Li pz 98 -2.301285 6 Li s - 69 1.965193 5 Li s 127 1.925497 7 Li s + 14 32.535174 1 Li s 73 -10.824646 5 Li s + 131 -10.557411 7 Li s 102 -10.371571 6 Li s + 10 -4.050016 1 Li s 15 3.373789 1 Li px + 17 3.258500 1 Li pz 98 -2.588485 6 Li s + 16 2.178180 1 Li py 103 1.962108 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.964787D-02 - MO Center= -5.3D-01, -7.9D-01, -5.2D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.936125D-02 + MO Center= -6.3D-01, -8.9D-01, -6.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.932334 1 Li s 10 -12.646153 1 Li s - 73 -8.704355 5 Li s 131 -8.742377 7 Li s - 69 4.830993 5 Li s 127 4.843658 7 Li s - 98 3.015795 6 Li s 16 2.803973 1 Li py - 102 -2.688858 6 Li s 53 -2.571092 4 H s + 14 23.837687 1 Li s 10 -13.179328 1 Li s + 73 -9.707704 5 Li s 131 -9.709889 7 Li s + 69 4.848781 5 Li s 127 4.865569 7 Li s + 102 -3.533707 6 Li s 16 3.094719 1 Li py + 98 2.930760 6 Li s 53 -2.378700 4 H s - Vector 55 Occ=0.000000D+00 E= 5.439531D-02 - MO Center= -9.9D-01, -4.2D-01, -9.9D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.493705D-02 + MO Center= -9.5D-01, -4.5D-01, -9.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.730734 1 Li s 102 -15.556048 6 Li s - 69 -4.618979 5 Li s 127 -4.556986 7 Li s - 10 3.493136 1 Li s 15 3.446090 1 Li px - 17 3.450936 1 Li pz 12 3.294957 1 Li py - 98 2.882083 6 Li s 103 2.604161 6 Li px + 14 19.322728 1 Li s 102 -16.099060 6 Li s + 127 -4.443380 7 Li s 69 -4.368005 5 Li s + 10 3.606133 1 Li s 15 3.548542 1 Li px + 17 3.466018 1 Li pz 12 3.341758 1 Li py + 98 2.890512 6 Li s 103 2.707257 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.875930D-02 - MO Center= 2.9D-01, -5.2D-01, 3.1D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.927346D-02 + MO Center= 3.1D-01, -4.2D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.658628 7 Li s 73 10.575844 5 Li s - 33 -4.720784 2 H s 53 4.653663 4 H s - 127 3.494935 7 Li s 69 -3.373125 5 Li s - 76 2.151918 5 Li pz 132 -2.147577 7 Li px - 15 -1.960926 1 Li px 17 1.935081 1 Li pz + 131 -11.236025 7 Li s 73 11.031251 5 Li s + 33 -4.688367 2 H s 53 4.671044 4 H s + 69 -3.815943 5 Li s 127 3.771244 7 Li s + 17 2.332980 1 Li pz 15 -2.186862 1 Li px + 76 2.191425 5 Li pz 132 -2.192747 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.627915D-02 - MO Center= -3.5D-01, -7.6D-01, -4.2D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.656057D-02 + MO Center= -4.0D-01, -6.7D-01, -3.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.921555 4 H s 33 7.718590 2 H s - 14 -5.262488 1 Li s 98 -4.239285 6 Li s - 73 3.244279 5 Li s 69 -2.914283 5 Li s - 43 -2.488603 3 H s 131 2.450547 7 Li s - 150 2.385322 8 H s 127 -2.270107 7 Li s + 33 7.831825 2 H s 53 7.833683 4 H s + 98 -4.257735 6 Li s 14 -4.016278 1 Li s + 131 3.089512 7 Li s 73 3.037760 5 Li s + 127 -2.798243 7 Li s 43 -2.740254 3 H s + 69 -2.717533 5 Li s 150 2.663357 8 H s - Vector 58 Occ=0.000000D+00 E= 6.659819D-02 - MO Center= -8.7D-01, -7.8D-01, -8.1D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.762540D-02 + MO Center= -8.6D-01, -8.4D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.202018 7 Li s 73 -4.787444 5 Li s - 127 -4.727023 7 Li s 69 4.392630 5 Li s - 11 -3.119749 1 Li px 13 2.995102 1 Li pz - 15 2.751007 1 Li px 17 -2.757120 1 Li pz - 70 -1.774654 5 Li px 129 1.748914 7 Li py + 73 -4.831045 5 Li s 131 4.782116 7 Li s + 69 4.428411 5 Li s 127 -4.360812 7 Li s + 13 3.184212 1 Li pz 11 -3.121990 1 Li px + 17 -2.800962 1 Li pz 15 2.752170 1 Li px + 130 1.740786 7 Li pz 70 -1.726772 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.144594D-02 - MO Center= 2.1D-01, 1.3D+00, 2.2D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.199345D-02 + MO Center= 2.1D-01, 1.3D+00, 2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.402922 6 Li s 14 -22.262092 1 Li s - 43 4.741380 3 H s 150 -4.526917 8 H s - 103 -4.144556 6 Li px 105 -4.082792 6 Li pz - 15 -2.882967 1 Li px 17 -2.884672 1 Li pz - 149 2.239304 8 H s 42 -2.191863 3 H s + 102 26.181353 6 Li s 14 -21.994815 1 Li s + 43 4.769576 3 H s 150 -4.559941 8 H s + 103 -4.138357 6 Li px 105 -4.074256 6 Li pz + 15 -2.783462 1 Li px 17 -2.770554 1 Li pz + 149 2.249633 8 H s 42 -2.192546 3 H s - Vector 60 Occ=0.000000D+00 E= 9.306297D-02 - MO Center= 2.6D-01, -7.5D-01, 2.6D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.269476D-02 + MO Center= 2.6D-01, -7.4D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.969978 1 Li s 98 -7.182869 6 Li s - 10 5.406922 1 Li s 102 -4.802678 6 Li s - 73 -4.653622 5 Li s 131 -4.644707 7 Li s - 33 2.652504 2 H s 53 2.632623 4 H s - 127 -2.636842 7 Li s 69 -2.611398 5 Li s + 14 15.339748 1 Li s 98 -7.316888 6 Li s + 10 5.833588 1 Li s 73 -4.960453 5 Li s + 131 -4.926490 7 Li s 102 -4.552318 6 Li s + 127 -2.751306 7 Li s 69 -2.710501 5 Li s + 33 2.495163 2 H s 53 2.453143 4 H s - Vector 61 Occ=0.000000D+00 E= 1.170446D-01 - MO Center= -2.0D-01, -3.6D-01, -2.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.183930D-01 + MO Center= -2.1D-01, -3.9D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.586703 1 Li s 102 -2.533579 6 Li s - 143 -0.743068 7 Li dxz 85 -0.736536 5 Li dxz - 94 -0.616814 6 Li s 32 0.567540 2 H s - 52 0.554235 4 H s 72 0.503434 5 Li pz - 128 0.505141 7 Li px 65 -0.497651 5 Li s + 14 3.170013 1 Li s 102 -2.660983 6 Li s + 143 -0.717499 7 Li dxz 85 -0.711782 5 Li dxz + 94 -0.603609 6 Li s 15 0.533261 1 Li px + 17 0.524239 1 Li pz 32 0.519051 2 H s + 6 -0.505836 1 Li s 52 0.499738 4 H s - Vector 62 Occ=0.000000D+00 E= 1.210283D-01 - MO Center= -4.0D-01, -7.8D-02, -3.9D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.209350D-01 + MO Center= -4.5D-01, -6.8D-02, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.913826 4 H s 32 0.900419 2 H s - 53 0.697076 4 H s 33 -0.682114 2 H s - 13 0.504969 1 Li pz 83 -0.499010 5 Li dxx - 11 -0.492672 1 Li px 146 0.493005 7 Li dzz - 84 0.373702 5 Li dxy 145 -0.368853 7 Li dyz + 52 -0.893546 4 H s 32 0.879952 2 H s + 53 0.630164 4 H s 33 -0.609175 2 H s + 83 -0.500173 5 Li dxx 146 0.495779 7 Li dzz + 13 0.487256 1 Li pz 11 -0.475862 1 Li px + 143 0.386471 7 Li dxz 142 -0.370318 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.306173D-01 - MO Center= -5.1D-01, -6.2D-01, -5.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.318061D-01 + MO Center= -5.3D-01, -6.3D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.176839 1 Li s 98 -2.842092 6 Li s - 127 -2.179651 7 Li s 69 -2.166838 5 Li s - 102 1.945678 6 Li s 14 -1.788045 1 Li s - 33 1.668122 2 H s 53 1.579302 4 H s - 11 1.058812 1 Li px 6 -1.046576 1 Li s + 10 5.348901 1 Li s 98 -2.866840 6 Li s + 69 -2.168879 5 Li s 127 -2.178975 7 Li s + 14 -1.987538 1 Li s 102 1.940394 6 Li s + 33 1.542228 2 H s 53 1.509348 4 H s + 6 -1.053877 1 Li s 11 1.057551 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.380195D-01 - MO Center= 7.8D-02, -7.1D-01, 6.8D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.364581D-01 + MO Center= 7.7D-02, -7.2D-01, 6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.994891 2 H s 53 -4.012753 4 H s - 131 1.045841 7 Li s 73 -1.036726 5 Li s - 13 -0.740510 1 Li pz 11 0.709805 1 Li px - 116 0.663402 6 Li dyz 113 -0.652917 6 Li dxy - 52 0.642106 4 H s 32 -0.633488 2 H s + 33 4.044315 2 H s 53 -4.047730 4 H s + 131 1.136903 7 Li s 73 -1.120654 5 Li s + 13 -0.768319 1 Li pz 11 0.758579 1 Li px + 32 -0.731280 2 H s 52 0.733744 4 H s + 116 0.673190 6 Li dyz 113 -0.663831 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.696639D-01 - MO Center= 1.9D-03, -5.3D-01, -1.3D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.692949D-01 + MO Center= 8.5D-02, -5.3D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.992616 4 H s 33 1.833593 2 H s - 131 1.109062 7 Li s 73 -0.942648 5 Li s - 142 0.726248 7 Li dxy 87 -0.693166 5 Li dyz - 86 0.637599 5 Li dyy 144 -0.596151 7 Li dyy - 84 -0.572329 5 Li dxy 113 0.558759 6 Li dxy + 53 2.030366 4 H s 33 -1.686758 2 H s + 131 -1.244314 7 Li s 73 0.845227 5 Li s + 142 -0.738008 7 Li dxy 87 0.694904 5 Li dyz + 86 -0.644651 5 Li dyy 113 -0.604794 6 Li dxy + 84 0.586963 5 Li dxy 144 0.550798 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.704460D-01 - MO Center= -1.5D-01, -6.4D-01, -1.6D-02, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.701476D-01 + MO Center= -2.6D-01, -6.1D-01, 2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.970277 1 Li s 14 2.274112 1 Li s - 69 -2.192741 5 Li s 127 -2.177833 7 Li s - 73 -2.090091 5 Li s 102 2.029385 6 Li s - 131 -2.037430 7 Li s 33 1.876411 2 H s - 53 1.720117 4 H s 12 1.584646 1 Li py + 10 5.257013 1 Li s 14 2.556291 1 Li s + 69 -2.242453 5 Li s 73 -2.250567 5 Li s + 127 -2.210981 7 Li s 131 -2.079823 7 Li s + 102 1.979974 6 Li s 33 1.916050 2 H s + 98 -1.753906 6 Li s 12 1.657433 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.810444D-01 - MO Center= -3.4D-01, -6.7D-02, -3.4D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.804658D-01 + MO Center= -3.7D-01, -8.1D-02, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.178899 5 Li s 131 -2.153349 7 Li s - 33 -1.517445 2 H s 53 1.498342 4 H s - 85 -0.991582 5 Li dxz 143 0.987182 7 Li dxz - 17 0.867204 1 Li pz 15 -0.856442 1 Li px - 84 -0.596761 5 Li dxy 145 0.598149 7 Li dyz + 73 2.137650 5 Li s 131 -2.134336 7 Li s + 53 1.390556 4 H s 33 -1.379505 2 H s + 85 -0.973061 5 Li dxz 143 0.971294 7 Li dxz + 17 0.907219 1 Li pz 15 -0.895906 1 Li px + 145 0.609276 7 Li dyz 84 -0.603245 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.071797D-01 - MO Center= -3.9D-01, -6.7D-01, -4.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.077006D-01 + MO Center= -3.3D-01, -8.8D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.913092 2 H s 53 -1.837090 4 H s - 69 -1.151648 5 Li s 127 1.086346 7 Li s - 84 -1.021247 5 Li dxy 145 1.023238 7 Li dyz - 9 -0.826771 1 Li pz 7 0.797651 1 Li px - 101 -0.739533 6 Li pz 99 0.726540 6 Li px + 10 4.389364 1 Li s 14 3.336609 1 Li s + 69 -2.392838 5 Li s 33 1.933391 2 H s + 127 -1.681778 7 Li s 73 -1.353513 5 Li s + 11 1.233488 1 Li px 13 1.234101 1 Li pz + 131 -1.190206 7 Li s 98 -1.072084 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.082281D-01 - MO Center= -2.8D-01, -8.4D-01, -2.9D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.078921D-01 + MO Center= -3.2D-01, -7.1D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.394772 1 Li s 14 3.400263 1 Li s - 127 -1.979937 7 Li s 69 -1.960995 5 Li s - 11 1.313942 1 Li px 13 1.299556 1 Li pz - 53 1.251526 4 H s 33 1.192510 2 H s - 131 -1.164294 7 Li s 73 -1.124173 5 Li s + 53 2.339351 4 H s 127 -1.711140 7 Li s + 10 1.447191 1 Li s 33 -1.449941 2 H s + 14 1.142205 1 Li s 145 -1.023966 7 Li dyz + 84 0.964602 5 Li dxy 7 -0.952253 1 Li px + 101 0.781501 6 Li pz 131 -0.754357 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.147762D-01 - MO Center= 7.2D-03, -9.0D-01, 2.3D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.143006D-01 + MO Center= -3.1D-02, -8.4D-01, -1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.657022 4 H s 33 2.623089 2 H s - 14 1.588811 1 Li s 127 -1.498247 7 Li s - 69 -1.474395 5 Li s 94 -1.452825 6 Li s - 98 -1.241577 6 Li s 73 -1.168603 5 Li s - 114 1.168316 6 Li dxz 131 -1.171691 7 Li s + 53 2.528130 4 H s 33 2.508704 2 H s + 14 1.779243 1 Li s 94 -1.385217 6 Li s + 127 -1.361229 7 Li s 69 -1.340474 5 Li s + 98 -1.201456 6 Li s 114 1.145457 6 Li dxz + 73 -1.075569 5 Li s 131 -1.074412 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.249927D-01 - MO Center= 3.0D-01, -9.9D-01, 2.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.240240D-01 + MO Center= 2.9D-01, -9.7D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.895366 6 Li s 102 -3.367105 6 Li s - 73 2.145904 5 Li s 131 2.106050 7 Li s - 69 -1.645520 5 Li s 127 -1.619191 7 Li s - 33 -1.559497 2 H s 53 -1.491448 4 H s - 99 -1.125771 6 Li px 101 -1.108901 6 Li pz + 98 4.892646 6 Li s 102 -3.223976 6 Li s + 131 1.987379 7 Li s 73 1.977259 5 Li s + 69 -1.665769 5 Li s 127 -1.668627 7 Li s + 33 -1.500827 2 H s 53 -1.497039 4 H s + 99 -1.176330 6 Li px 101 -1.154012 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.317269D-01 - MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.338232D-01 + MO Center= -7.6D-01, -1.3D+00, -7.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.789910 4 H s 33 1.758829 2 H s - 52 -1.699135 4 H s 32 1.686871 2 H s - 131 1.532290 7 Li s 73 -1.489278 5 Li s - 24 1.290242 1 Li dxx 29 -1.286716 1 Li dzz - 127 -0.853058 7 Li s 69 0.807269 5 Li s + 32 1.786082 2 H s 52 -1.774164 4 H s + 33 1.665509 2 H s 53 -1.635866 4 H s + 73 -1.582586 5 Li s 131 1.583840 7 Li s + 24 1.333724 1 Li dxx 29 -1.328459 1 Li dzz + 127 -0.895960 7 Li s 69 0.878812 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.492828D-01 - MO Center= 2.1D-02, -8.6D-01, 2.1D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.501679D-01 + MO Center= 6.4D-03, -9.2D-01, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.852259 1 Li s 98 -4.159005 6 Li s - 33 3.630874 2 H s 53 3.620318 4 H s - 10 -2.980077 1 Li s 73 -1.983518 5 Li s - 131 -1.965543 7 Li s 6 -1.711247 1 Li s - 32 1.689247 2 H s 52 1.676956 4 H s + 14 6.002726 1 Li s 98 -4.142688 6 Li s + 33 3.444582 2 H s 53 3.454717 4 H s + 10 -2.616960 1 Li s 102 -2.095932 6 Li s + 131 -1.827936 7 Li s 6 -1.799745 1 Li s + 73 -1.804658 5 Li s 52 1.480814 4 H s - Vector 74 Occ=0.000000D+00 E= 2.617626D-01 - MO Center= 2.6D-01, -7.0D-01, 2.4D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.598840D-01 + MO Center= 2.0D-01, -6.7D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.353685 5 Li s 127 -2.364583 7 Li s - 53 -1.864563 4 H s 33 1.795464 2 H s - 131 1.512822 7 Li s 73 -1.465702 5 Li s - 87 -1.213846 5 Li dyz 142 1.198568 7 Li dxy - 116 1.140888 6 Li dyz 113 -1.120554 6 Li dxy + 127 -2.253016 7 Li s 69 2.236674 5 Li s + 53 -1.760548 4 H s 33 1.740208 2 H s + 131 1.389147 7 Li s 73 -1.370493 5 Li s + 87 -1.138156 5 Li dyz 142 1.129215 7 Li dxy + 116 1.104407 6 Li dyz 113 -1.090751 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.802700D-01 - MO Center= 8.0D-02, -8.2D-01, 9.1D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.807018D-01 + MO Center= 7.6D-02, -7.5D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.681195 1 Li s 102 -3.733376 6 Li s - 33 -2.940820 2 H s 53 -2.923618 4 H s - 14 2.845815 1 Li s 32 -2.789203 2 H s - 52 -2.757214 4 H s 98 -1.765357 6 Li s - 94 1.623935 6 Li s 11 1.495468 1 Li px + 10 5.854656 1 Li s 102 -4.042623 6 Li s + 14 3.176988 1 Li s 33 -3.061961 2 H s + 53 -3.073359 4 H s 32 -2.780126 2 H s + 52 -2.789444 4 H s 94 1.716444 6 Li s + 11 1.492118 1 Li px 13 1.474337 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.833999D-01 - MO Center= -7.3D-01, -8.4D-01, -7.2D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.854159D-01 + MO Center= -7.1D-01, -8.8D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.774605 1 Li s 73 -3.292452 5 Li s - 131 -3.297994 7 Li s 102 -3.021828 6 Li s - 98 1.768655 6 Li s 10 -1.463502 1 Li s - 27 1.280392 1 Li dyy 32 1.267564 2 H s - 52 1.263841 4 H s 6 -1.080913 1 Li s + 14 10.808502 1 Li s 131 -3.552760 7 Li s + 73 -3.530840 5 Li s 102 -3.510956 6 Li s + 98 1.741755 6 Li s 10 -1.710562 1 Li s + 32 1.474836 2 H s 52 1.478450 4 H s + 27 1.348742 1 Li dyy 6 -1.198742 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.130860D-01 - MO Center= -1.2D-01, -2.2D-01, -1.0D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.133948D-01 + MO Center= -4.3D-02, -3.5D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -6.040500 1 Li s 10 5.546416 1 Li s - 102 4.511605 6 Li s 98 -3.475697 6 Li s - 94 -3.453021 6 Li s 6 2.494627 1 Li s - 127 -2.467495 7 Li s 69 -2.441910 5 Li s - 95 2.452139 6 Li px 123 -2.407054 7 Li s + 14 6.748763 1 Li s 10 -5.802638 1 Li s + 102 -5.560877 6 Li s 94 3.828477 6 Li s + 98 3.791940 6 Li s 6 -2.836221 1 Li s + 95 -2.813029 6 Li px 97 -2.703268 6 Li pz + 7 -2.422054 1 Li px 9 -2.393250 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.219373D-01 - MO Center= 1.7D-01, -7.8D-01, 1.5D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.214798D-01 + MO Center= 3.4D-01, 6.3D-03, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.490404 4 H s 32 5.389066 2 H s - 131 4.223408 7 Li s 73 -4.095143 5 Li s - 53 -3.085819 4 H s 33 3.032816 2 H s - 97 -3.025582 6 Li pz 95 2.701635 6 Li px - 65 2.338208 5 Li s 123 -2.322000 7 Li s + 102 10.148478 6 Li s 14 -6.057079 1 Li s + 94 -3.833982 6 Li s 97 3.296633 6 Li pz + 95 2.699657 6 Li px 131 -2.531378 7 Li s + 9 2.481943 1 Li pz 7 2.462741 1 Li px + 98 -2.392815 6 Li s 26 1.960637 1 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.231638D-01 - MO Center= 3.7D-01, -1.2D-01, 3.6D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.215224D-01 + MO Center= 1.5D-01, -8.0D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.013994 6 Li s 14 -7.240122 1 Li s - 94 -4.117823 6 Li s 95 3.322051 6 Li px - 97 3.044877 6 Li pz 7 2.670795 1 Li px - 98 -2.638740 6 Li s 9 2.609682 1 Li pz - 73 -2.014768 5 Li s 114 -2.005993 6 Li dxz + 32 5.389023 2 H s 52 -5.283574 4 H s + 73 -4.459066 5 Li s 131 3.954212 7 Li s + 33 3.135179 2 H s 95 3.101257 6 Li px + 53 -3.023080 4 H s 97 -2.480120 6 Li pz + 65 2.368326 5 Li s 123 -2.238764 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.417224D-01 - MO Center= 2.2D-02, 9.2D-02, 2.0D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.413046D-01 + MO Center= 4.9D-02, 3.4D-02, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.554182 6 Li s 14 -6.716230 1 Li s - 26 2.440294 1 Li dxz 98 -2.445850 6 Li s - 94 -2.083835 6 Li s 95 1.624598 6 Li px - 97 1.611107 6 Li pz 7 1.473516 1 Li px - 9 1.466889 1 Li pz 114 -1.422871 6 Li dxz + 102 7.520065 6 Li s 14 -6.388923 1 Li s + 26 2.476738 1 Li dxz 98 -2.324883 6 Li s + 94 -2.090808 6 Li s 95 1.613373 6 Li px + 97 1.601891 6 Li pz 7 1.457049 1 Li px + 9 1.445208 1 Li pz 114 -1.360646 6 Li dxz - Vector 81 Occ=0.000000D+00 E= 3.594762D-01 - MO Center= -8.6D-01, -5.4D-01, -7.9D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.609091D-01 + MO Center= -5.1D-01, 4.0D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.602628 5 Li s 131 -5.579638 7 Li s - 127 2.915197 7 Li s 69 -2.815581 5 Li s - 123 2.440446 7 Li s 65 -2.277130 5 Li s - 28 -1.764166 1 Li dyz 25 1.739714 1 Li dxy - 15 -1.638763 1 Li px 17 1.601758 1 Li pz + 14 7.918694 1 Li s 102 -6.409224 6 Li s + 123 -2.885725 7 Li s 65 -2.808078 5 Li s + 127 -1.723552 7 Li s 98 1.672281 6 Li s + 69 -1.609355 5 Li s 6 -1.595148 1 Li s + 144 1.312081 7 Li dyy 86 1.287819 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.612462D-01 - MO Center= -4.6D-01, 3.8D-01, -4.9D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.618823D-01 + MO Center= -7.7D-01, -4.4D-01, -8.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.925762 1 Li s 102 -6.665700 6 Li s - 65 -2.935986 5 Li s 123 -2.812082 7 Li s - 98 1.840112 6 Li s 69 -1.787187 5 Li s - 127 -1.633466 7 Li s 6 -1.589712 1 Li s - 86 1.338587 5 Li dyy 144 1.297403 7 Li dyy + 131 -6.689894 7 Li s 73 6.631137 5 Li s + 69 -2.979539 5 Li s 127 2.948356 7 Li s + 65 -2.733409 5 Li s 123 2.648155 7 Li s + 17 1.875559 1 Li pz 28 -1.843688 1 Li dyz + 15 -1.818530 1 Li px 25 1.811826 1 Li dxy - Vector 83 Occ=0.000000D+00 E= 3.681644D-01 - MO Center= -1.5D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.676245D-01 + MO Center= -2.9D-01, 5.2D-02, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.755823 5 Li s 131 -7.771301 7 Li s - 65 -2.287892 5 Li s 123 2.259513 7 Li s - 17 1.416918 1 Li pz 15 -1.385112 1 Li px - 76 1.373914 5 Li pz 132 -1.366500 7 Li px - 9 -1.251632 1 Li pz 66 1.256133 5 Li px + 73 7.008270 5 Li s 131 -6.996576 7 Li s + 123 2.001340 7 Li s 65 -1.970766 5 Li s + 76 1.283910 5 Li pz 132 -1.279138 7 Li px + 17 1.235358 1 Li pz 9 -1.228116 1 Li pz + 7 1.220949 1 Li px 15 -1.226418 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.812391D-01 - MO Center= -4.8D-02, -7.8D-01, -5.4D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.812872D-01 + MO Center= -4.6D-02, -6.4D-01, -4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.991357 1 Li s 102 -3.792475 6 Li s - 94 -2.127335 6 Li s 32 1.862338 2 H s - 52 1.861117 4 H s 98 -1.457143 6 Li s - 115 0.960544 6 Li dyy 65 0.954901 5 Li s - 123 0.957411 7 Li s 6 0.934584 1 Li s + 14 4.650352 1 Li s 102 -3.711104 6 Li s + 94 -1.809168 6 Li s 32 1.782419 2 H s + 52 1.763691 4 H s 98 -1.342719 6 Li s + 65 0.970098 5 Li s 123 0.970283 7 Li s + 6 0.928162 1 Li s 124 -0.891451 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.853556D-01 - MO Center= -3.2D-01, 2.6D-01, -2.9D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.847770D-01 + MO Center= -5.8D-02, -2.8D-01, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.141355 7 Li s 73 2.114074 5 Li s - 68 -0.790508 5 Li pz 124 0.791727 7 Li px - 15 -0.686331 1 Li px 17 0.689442 1 Li pz - 121 -0.682947 7 Li py 32 -0.677677 2 H s - 52 0.674122 4 H s 63 0.674435 5 Li py + 131 -1.251044 7 Li s 73 1.193921 5 Li s + 126 -0.798919 7 Li pz 66 0.789697 5 Li px + 28 -0.758970 1 Li dyz 25 0.745243 1 Li dxy + 9 -0.717918 1 Li pz 7 0.689103 1 Li px + 63 0.646375 5 Li py 121 -0.649511 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.879985D-01 - MO Center= 3.5D-01, -5.8D-01, 3.1D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.866552D-01 + MO Center= 7.2D-02, 4.8D-02, 7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.980598 2 H s 53 -0.919952 4 H s - 9 0.562722 1 Li pz 101 -0.556037 6 Li pz - 93 -0.550580 6 Li pz 7 -0.531041 1 Li px - 91 0.528066 6 Li px 99 0.520743 6 Li px - 31 0.503581 2 H s 97 0.503921 6 Li pz + 32 0.666492 2 H s 52 -0.660537 4 H s + 33 -0.629928 2 H s 68 0.618806 5 Li pz + 73 -0.620255 5 Li s 124 -0.618489 7 Li px + 97 -0.614807 6 Li pz 128 0.614116 7 Li px + 72 -0.609801 5 Li pz 131 0.609881 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.941980D-01 - MO Center= -4.5D-02, -9.6D-01, 1.4D-03, r^2= 9.5D+00 + Vector 87 Occ=0.000000D+00 E= 3.952742D-01 + MO Center= -2.6D-01, -9.9D-01, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.154430 1 Li s 10 -1.770013 1 Li s - 102 -1.683795 6 Li s 6 -1.542503 1 Li s - 98 1.421539 6 Li s 26 -1.332302 1 Li dxz - 94 1.160731 6 Li s 11 -0.859164 1 Li px - 13 -0.848615 1 Li pz 114 0.824963 6 Li dxz + 94 1.868895 6 Li s 98 1.517929 6 Li s + 102 -1.301198 6 Li s 53 1.279071 4 H s + 33 1.270791 2 H s 115 -1.121669 6 Li dyy + 69 -1.051026 5 Li s 127 -1.033670 7 Li s + 11 -0.945730 1 Li px 13 -0.936741 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.997056D-01 - MO Center= -3.2D-01, -3.0D-01, -3.5D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.011408D-01 + MO Center= -1.8D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.654402 1 Li s 10 -4.852609 1 Li s - 6 -3.778779 1 Li s 102 -2.809222 6 Li s - 69 2.635215 5 Li s 127 2.644293 7 Li s - 53 -2.235684 4 H s 33 -2.214161 2 H s - 112 1.856975 6 Li dxx 7 -1.842746 1 Li px + 14 7.159012 1 Li s 10 -5.124845 1 Li s + 6 -4.017576 1 Li s 102 -3.386389 6 Li s + 127 2.414260 7 Li s 69 2.400248 5 Li s + 53 -2.029656 4 H s 33 -2.013589 2 H s + 7 -1.874107 1 Li px 9 -1.835320 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.070582D-01 - MO Center= 7.4D-02, 7.4D-01, 6.4D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.077714D-01 + MO Center= 1.1D-01, 6.7D-01, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.024230 1 Li s 73 -5.990538 5 Li s - 131 -6.013193 7 Li s 6 -1.998173 1 Li s - 112 1.949153 6 Li dxx 117 1.945267 6 Li dzz - 94 -1.900204 6 Li s 10 -1.807505 1 Li s - 16 1.773172 1 Li py 98 -1.728934 6 Li s + 14 12.553560 1 Li s 73 -5.802273 5 Li s + 131 -5.827901 7 Li s 6 -2.150838 1 Li s + 112 2.075501 6 Li dxx 117 2.064102 6 Li dzz + 10 -2.051686 1 Li s 16 1.811305 1 Li py + 94 -1.810574 6 Li s 7 -1.765384 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.219603D-01 - MO Center= 2.7D-02, -4.3D-01, 6.8D-03, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.214257D-01 + MO Center= -4.2D-02, -4.0D-01, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.876862 2 H s 52 -2.868899 4 H s - 97 -2.618592 6 Li pz 95 2.597181 6 Li px - 73 1.399689 5 Li s 131 -1.371972 7 Li s - 112 -1.316262 6 Li dxx 117 1.289838 6 Li dzz - 66 -1.129328 5 Li px 126 1.115549 7 Li pz + 32 2.648105 2 H s 52 -2.633643 4 H s + 97 -2.501281 6 Li pz 95 2.453309 6 Li px + 73 1.331319 5 Li s 126 1.330278 7 Li pz + 66 -1.321231 5 Li px 131 -1.298239 7 Li s + 112 -1.256281 6 Li dxx 117 1.249064 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.282835D-01 - MO Center= 7.8D-01, -1.4D+00, 7.6D-01, r^2= 7.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.277572D-01 + MO Center= 7.1D-01, -1.3D+00, 6.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.195487 6 Li s 52 2.094829 4 H s - 32 2.064484 2 H s 96 1.571225 6 Li py - 131 1.407279 7 Li s 73 1.396346 5 Li s - 97 1.200159 6 Li pz 95 1.177561 6 Li px - 92 -1.134458 6 Li py 117 -0.970261 6 Li dzz + 102 2.416144 6 Li s 32 -1.788567 2 H s + 52 -1.769355 4 H s 96 -1.566313 6 Li py + 95 -1.236653 6 Li px 97 -1.221420 6 Li pz + 6 -1.108756 1 Li s 26 -1.090953 1 Li dxz + 92 1.096163 6 Li py 73 -1.018936 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.357671D-01 - MO Center= -7.8D-01, -9.2D-01, -7.6D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.364008D-01 + MO Center= -7.1D-01, -9.5D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.947420 1 Li s 73 -2.749180 5 Li s - 131 -2.748466 7 Li s 26 2.626387 1 Li dxz - 8 -2.448514 1 Li py 102 -2.103388 6 Li s - 32 -1.602693 2 H s 52 -1.588775 4 H s - 114 -1.512356 6 Li dxz 126 -1.432814 7 Li pz + 14 8.227417 1 Li s 131 -2.978998 7 Li s + 73 -2.892064 5 Li s 26 2.628638 1 Li dxz + 8 -2.357241 1 Li py 52 -2.216558 4 H s + 32 -1.989276 2 H s 102 -1.997625 6 Li s + 7 1.557709 1 Li px 146 1.564255 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.414868D-01 - MO Center= -3.3D-01, -2.7D-01, -3.7D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.377149D-01 + MO Center= -2.8D-01, -3.7D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.787576 1 Li pz 7 3.752337 1 Li px - 83 -2.264277 5 Li dxx 146 2.251763 7 Li dzz - 28 -2.147815 1 Li dyz 66 2.150901 5 Li px - 126 -2.156008 7 Li pz 33 -2.134403 2 H s - 25 2.120470 1 Li dxy 53 2.110451 4 H s + 9 -3.877671 1 Li pz 7 3.683258 1 Li px + 33 -2.302940 2 H s 83 -2.222307 5 Li dxx + 53 2.168550 4 H s 25 2.127250 1 Li dxy + 28 -2.107908 1 Li dyz 66 2.046877 5 Li px + 146 2.056858 7 Li dzz 67 1.897590 5 Li py - Vector 94 Occ=0.000000D+00 E= 4.493218D-01 - MO Center= -6.7D-01, -1.2D+00, -6.3D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.496671D-01 + MO Center= -6.8D-01, -1.3D+00, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.768366 1 Li s 52 2.654920 4 H s - 32 2.620601 2 H s 29 2.243776 1 Li dzz - 24 2.207589 1 Li dxx 10 -2.077798 1 Li s - 95 1.899458 6 Li px 97 1.883556 6 Li pz - 112 -1.725980 6 Li dxx 117 -1.719046 6 Li dzz + 14 3.552028 1 Li s 52 2.553427 4 H s + 32 2.482852 2 H s 29 2.286863 1 Li dzz + 24 2.256104 1 Li dxx 10 -2.197253 1 Li s + 95 2.014051 6 Li px 97 1.985764 6 Li pz + 112 -1.738620 6 Li dxx 117 -1.722495 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.724891D-01 - MO Center= -3.6D-01, -6.9D-01, 4.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.710820D-01 + MO Center= -3.0D-02, -6.2D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.121010 2 H s 52 -3.402870 4 H s - 33 -2.776504 2 H s 131 -1.883267 7 Li s - 73 1.800030 5 Li s 53 1.614385 4 H s - 9 -1.514468 1 Li pz 127 1.487210 7 Li s - 29 -1.373753 1 Li dzz 31 -1.196528 2 H s + 32 4.560062 2 H s 52 -4.267225 4 H s + 33 -2.384730 2 H s 53 2.209830 4 H s + 131 -2.051687 7 Li s 73 2.002231 5 Li s + 127 1.418531 7 Li s 69 -1.350072 5 Li s + 125 1.189503 7 Li py 67 -1.142302 5 Li py - Vector 96 Occ=0.000000D+00 E= 4.725855D-01 - MO Center= 1.5D-01, -2.0D-01, -6.5D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.723170D-01 + MO Center= -2.3D-01, -1.7D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.979072 4 H s 24 -3.033988 1 Li dxx - 7 -2.751511 1 Li px 29 -2.745907 1 Li dzz - 53 -2.469099 4 H s 9 -2.286765 1 Li pz - 6 2.249262 1 Li s 114 1.873511 6 Li dxz - 95 -1.808183 6 Li px 27 -1.689358 1 Li dyy + 24 3.087855 1 Li dxx 29 3.031792 1 Li dzz + 52 -2.923088 4 H s 7 2.663775 1 Li px + 9 2.576849 1 Li pz 32 -2.490183 2 H s + 6 -2.365883 1 Li s 114 -1.958865 6 Li dxz + 27 1.807789 1 Li dyy 53 1.803106 4 H s - Vector 97 Occ=0.000000D+00 E= 5.145343D-01 - MO Center= 1.4D-01, 4.2D-01, 1.4D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.156136D-01 + MO Center= 1.5D-01, 5.2D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.226906 6 Li s 14 -3.658736 1 Li s - 53 2.842600 4 H s 33 2.814717 2 H s - 10 2.466979 1 Li s 32 -2.366589 2 H s - 52 -2.353616 4 H s 42 -2.155728 3 H s - 98 -2.157148 6 Li s 127 -2.070066 7 Li s + 102 4.446449 6 Li s 14 -3.718937 1 Li s + 53 2.795481 4 H s 33 2.768764 2 H s + 10 2.607752 1 Li s 52 -2.282953 4 H s + 32 -2.270345 2 H s 42 -2.254199 3 H s + 98 -2.144350 6 Li s 69 -2.094177 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.242774D-01 + MO Center= 1.9D-01, 1.1D+00, 1.8D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.127384 7 Li s 73 2.094312 5 Li s + 7 1.766839 1 Li px 9 -1.714324 1 Li pz + 68 -1.479899 5 Li pz 124 1.437001 7 Li px + 33 1.231789 2 H s 25 1.204052 1 Li dxy + 28 -1.193781 1 Li dyz 66 1.184121 5 Li px + + Vector 99 Occ=0.000000D+00 E= 5.381159D-01 + MO Center= 1.8D-01, 9.6D-01, 2.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.049155 6 Li s 14 -5.949835 1 Li s + 95 2.531524 6 Li px 97 2.512190 6 Li pz + 112 -1.998390 6 Li dxx 149 2.005428 8 H s + 117 -1.986217 6 Li dzz 9 1.929052 1 Li pz + 7 1.880532 1 Li px 43 1.872555 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.633995D-01 + MO Center= -9.7D-02, 5.0D-01, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.855437 1 Li s 102 -5.891971 6 Li s + 98 -4.336912 6 Li s 53 3.217279 4 H s + 33 3.186070 2 H s 43 -2.779316 3 H s + 42 2.762771 3 H s 150 2.603767 8 H s + 6 2.368896 1 Li s 10 2.242925 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.737847D-01 + MO Center= -6.2D-01, -1.1D+00, -6.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.152943 1 Li pz 7 2.094806 1 Li px + 33 1.840191 2 H s 53 -1.776671 4 H s + 123 1.730983 7 Li s 65 -1.702163 5 Li s + 73 -1.413027 5 Li s 131 1.392609 7 Li s + 32 -1.257379 2 H s 52 1.261559 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.281743D-01 + MO Center= -7.0D-02, -2.7D-01, -6.7D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.415532 1 Li s 94 3.320038 6 Li s + 6 2.551212 1 Li s 131 -2.562343 7 Li s + 73 -2.524574 5 Li s 8 -2.301294 1 Li py + 29 -2.246536 1 Li dzz 24 -2.232472 1 Li dxx + 27 -2.035305 1 Li dyy 68 1.904341 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.521944D-01 + MO Center= 3.7D-01, -9.9D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.899682 4 H s 32 3.625634 2 H s + 97 -1.187065 6 Li pz 65 1.119170 5 Li s + 95 0.951004 6 Li px 123 -0.946762 7 Li s + 117 0.830583 6 Li dzz 112 -0.804708 6 Li dxx + 33 -0.758155 2 H s 53 0.736765 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.552301D-01 + MO Center= 6.8D-02, -9.3D-01, 2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.135958 6 Li s 14 2.753571 1 Li s + 10 2.030496 1 Li s 32 -1.965999 2 H s + 102 -1.674902 6 Li s 98 -1.437961 6 Li s + 52 -1.321957 4 H s 95 -1.303991 6 Li px + 7 -1.278953 1 Li px 9 -1.270902 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.818803D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.477928 1 Li pz 7 2.433097 1 Li px + 29 -1.441011 1 Li dzz 24 1.413429 1 Li dxx + 32 1.283154 2 H s 52 -1.262410 4 H s + 25 1.045709 1 Li dxy 28 -1.050564 1 Li dyz + 127 -1.010944 7 Li s 69 0.999620 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.112029D-01 + MO Center= 1.2D-01, 5.0D-01, 9.6D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.869808 1 Li s 52 1.713365 4 H s + 32 1.688141 2 H s 102 -1.272353 6 Li s + 10 -1.162524 1 Li s 65 -1.053828 5 Li s + 123 -1.040568 7 Li s 7 -1.025601 1 Li px + 98 1.026873 6 Li s 9 -0.987246 1 Li pz + + Vector 107 Occ=0.000000D+00 E= 8.172512D-01 + MO Center= 2.4D-01, 1.8D-01, 2.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.949752 7 Li s 65 0.928516 5 Li s + 117 -0.695835 6 Li dzz 112 0.691313 6 Li dxx + 37 -0.594382 2 H px 59 0.586298 4 H pz + 95 -0.556942 6 Li px 97 0.551915 6 Li pz + 73 -0.538104 5 Li s 131 0.530934 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.261688D-01 + MO Center= 2.0D-01, 1.6D+00, 2.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.600744 4 H s 32 1.572279 2 H s + 98 1.575889 6 Li s 65 -1.274084 5 Li s + 123 -1.270204 7 Li s 10 -1.034184 1 Li s + 33 -0.986957 2 H s 53 -0.990944 4 H s + 102 -0.781361 6 Li s 73 0.768407 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.366167D-01 + MO Center= 2.4D-01, 1.6D+00, 2.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.266864 4 H s 32 1.227457 2 H s + 65 0.740204 5 Li s 123 -0.719428 7 Li s + 49 -0.713629 3 H pz 47 0.705556 3 H px + 156 0.689896 8 H pz 154 -0.681476 8 H px + 87 -0.581330 5 Li dyz 142 0.567545 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.506334D-01 + MO Center= 2.2D-01, 1.5D+00, 2.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.838267 6 Li s 32 -1.402599 2 H s + 52 -1.387260 4 H s 155 0.990791 8 H py + 102 -0.962886 6 Li s 95 -0.953364 6 Li px + 48 -0.942098 3 H py 97 -0.924882 6 Li pz + 10 -0.720051 1 Li s 98 0.698838 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.927314D-01 + MO Center= 1.8D-01, -2.0D-01, 1.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.095543 6 Li s 115 -1.108743 6 Li dyy + 33 1.044430 2 H s 53 1.042849 4 H s + 102 0.974994 6 Li s 65 -0.896131 5 Li s + 123 -0.894410 7 Li s 32 -0.732659 2 H s + 52 -0.705971 4 H s 69 -0.661275 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.128595D+00 + MO Center= -4.5D-01, 1.3D-01, -6.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.048504 5 Li dxy 139 -0.998328 7 Li dyz + 65 0.755565 5 Li s 123 -0.745167 7 Li s + 79 0.527134 5 Li dxz 84 -0.518824 5 Li dxy + 77 -0.502513 5 Li dxx 140 0.495200 7 Li dzz + 145 0.491987 7 Li dyz 137 -0.479771 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.130903D+00 + MO Center= -5.8D-01, 1.6D-01, -4.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.792624 1 Li s 139 -1.181774 7 Li dyz + 78 -1.136380 5 Li dxy 10 1.040517 1 Li s + 73 -0.789466 5 Li s 131 -0.778394 7 Li s + 94 -0.726869 6 Li s 145 0.645708 7 Li dyz + 137 -0.630483 7 Li dxz 84 0.622085 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.144388D+00 + MO Center= -3.8D-01, 1.2D-01, -5.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.974325 5 Li dxz 137 -0.929849 7 Li dxz + 33 0.624822 2 H s 53 -0.620093 4 H s + 85 -0.524686 5 Li dxz 143 0.496059 7 Li dxz + 80 -0.486844 5 Li dyy 65 0.466337 5 Li s + 138 0.462093 7 Li dyy 69 0.429965 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.149578D+00 + MO Center= -3.8D-01, -1.7D-01, -2.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.627266 1 Li s 10 2.347761 1 Li s + 98 -1.370090 6 Li s 137 -0.979920 7 Li dxz + 79 -0.924670 5 Li dxz 14 -0.851757 1 Li s + 123 -0.844157 7 Li s 65 -0.825654 5 Li s + 27 -0.784748 1 Li dyy 143 0.629224 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.160627D+00 + MO Center= 2.5D-01, -8.8D-01, 2.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.350127 1 Li s 10 2.472713 1 Li s + 27 -1.400472 1 Li dyy 24 -1.334747 1 Li dxx + 29 -1.335142 1 Li dzz 65 -1.215758 5 Li s + 69 -1.208445 5 Li s 108 1.211700 6 Li dxz + 127 -1.188850 7 Li s 123 -1.151513 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162563D+00 + MO Center= -4.6D-01, -5.9D-02, -4.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.646542 7 Li s 65 1.625934 5 Li s + 9 1.089638 1 Li pz 7 -1.060607 1 Li px + 53 0.899136 4 H s 78 -0.863741 5 Li dxy + 84 0.862634 5 Li dxy 145 -0.856062 7 Li dyz + 33 -0.848120 2 H s 139 0.852027 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.164203D+00 + MO Center= 2.9D-01, -6.5D-01, 3.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.793036 6 Li s 33 -1.732603 2 H s + 102 -1.736510 6 Li s 53 -1.723333 4 H s + 98 1.408977 6 Li s 115 -1.195734 6 Li dyy + 131 0.876160 7 Li s 10 0.867756 1 Li s + 73 0.851198 5 Li s 32 -0.821752 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.174273D+00 + MO Center= 7.1D-01, -8.7D-01, -4.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.765943 5 Li s 94 2.751656 6 Li s + 98 1.478881 6 Li s 53 -1.252611 4 H s + 112 -1.244128 6 Li dxx 10 -1.083610 1 Li s + 131 1.064810 7 Li s 115 -1.000633 6 Li dyy + 81 0.975854 5 Li dyz 32 0.899813 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.174496D+00 + MO Center= -4.5D-01, -6.7D-01, 6.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.002883 7 Li s 94 1.692998 6 Li s + 73 1.444447 5 Li s 33 -1.364000 2 H s + 52 1.353900 4 H s 32 -1.157882 2 H s + 65 -1.158756 5 Li s 117 -1.126848 6 Li dzz + 131 -1.087179 7 Li s 136 1.071774 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.182302D+00 + MO Center= -4.9D-03, -3.2D-01, -5.7D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.776776 6 Li dxy 110 -0.775514 6 Li dyz + 127 -0.762491 7 Li s 69 0.722130 5 Li s + 82 -0.708965 5 Li dzz 113 -0.699133 6 Li dxy + 116 0.700367 6 Li dyz 135 0.695966 7 Li dxx + 131 0.692329 7 Li s 73 -0.681848 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.185752D+00 + MO Center= 1.8D-01, -8.0D-01, 2.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.914288 6 Li s 114 1.148896 6 Li dxz + 6 -1.091205 1 Li s 108 -1.033025 6 Li dxz + 14 0.990595 1 Li s 102 -0.961224 6 Li s + 115 -0.818947 6 Li dyy 110 0.695059 6 Li dyz + 107 0.660072 6 Li dxy 32 0.643810 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.194236D+00 + MO Center= -5.9D-01, -8.1D-01, -5.8D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.302178 6 Li s 98 -1.563895 6 Li s + 112 -1.233487 6 Li dxx 117 -1.230455 6 Li dzz + 33 1.143672 2 H s 53 1.120751 4 H s + 115 -1.011596 6 Li dyy 14 0.867133 1 Li s + 65 -0.820783 5 Li s 123 -0.810532 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.202461D+00 + MO Center= 4.2D-01, -1.0D+00, 3.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.777054 5 Li s 123 -1.770011 7 Li s + 107 -1.042685 6 Li dxy 110 1.047276 6 Li dyz + 86 -0.817314 5 Li dyy 144 0.808417 7 Li dyy + 53 0.769599 4 H s 33 -0.765757 2 H s + 83 -0.738483 5 Li dxx 146 0.737825 7 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.214835D+00 + MO Center= -4.2D-01, -8.7D-01, -4.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.971260 6 Li s 123 -2.423122 7 Li s + 65 -2.390007 5 Li s 6 -2.119452 1 Li s + 98 1.974307 6 Li s 102 -1.540130 6 Li s + 26 -1.280226 1 Li dxz 115 -1.176104 6 Li dyy + 69 -1.114494 5 Li s 127 -1.110090 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.244819D+00 + MO Center= -8.5D-01, -1.3D+00, -8.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.658809 7 Li s 65 1.637670 5 Li s + 33 1.334444 2 H s 53 -1.240703 4 H s + 32 -1.097231 2 H s 73 -1.092816 5 Li s + 131 1.086732 7 Li s 52 0.987292 4 H s + 19 0.908503 1 Li dxy 25 -0.906281 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.248680D+00 + MO Center= -7.2D-01, -1.2D+00, -7.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.693801 1 Li s 22 -1.074114 1 Li dyz + 19 -1.002927 1 Li dxy 52 0.918015 4 H s + 53 -0.869532 4 H s 32 0.793249 2 H s + 33 -0.721593 2 H s 6 -0.673979 1 Li s + 28 0.663816 1 Li dyz 95 0.581812 6 Li px + + Vector 128 Occ=0.000000D+00 E= 1.282739D+00 + MO Center= -7.7D-01, -1.1D+00, -7.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.637914 6 Li s 10 -2.045410 1 Li s + 6 -1.747755 1 Li s 20 1.563150 1 Li dxz + 112 -1.321794 6 Li dxx 115 -1.311431 6 Li dyy + 117 -1.317494 6 Li dzz 26 -1.158254 1 Li dxz + 69 1.128693 5 Li s 127 1.134272 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.328000D+00 + MO Center= 2.4D-01, 2.5D+00, 2.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.344837 3 H s 148 -6.357270 8 H s + 47 2.773450 3 H px 49 2.763854 3 H pz + 154 2.755873 8 H px 156 2.746788 8 H pz + 14 1.577878 1 Li s 102 -1.514339 6 Li s + 6 -1.230149 1 Li s 65 -1.199589 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.333305D+00 + MO Center= -9.1D-01, -1.2D+00, -9.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.669020 7 Li s 65 1.615562 5 Li s + 28 1.419124 1 Li dyz 25 -1.397889 1 Li dxy + 9 1.252122 1 Li pz 7 -1.216530 1 Li px + 22 -1.146731 1 Li dyz 19 1.128418 1 Li dxy + 29 0.759161 1 Li dzz 24 -0.726933 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.376612D+00 + MO Center= 1.4D-01, -5.4D-01, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.656592 8 H s 65 1.626138 5 Li s + 123 1.607133 7 Li s 14 1.574400 1 Li s + 41 1.562255 3 H s 102 -1.242707 6 Li s + 98 -0.969395 6 Li s 81 0.906216 5 Li dyz + 136 0.894117 7 Li dxy 83 -0.817128 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.430595D+00 + MO Center= 2.9D-01, -9.8D-01, 3.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.531714 5 Li s 123 -3.496518 7 Li s + 83 -1.390363 5 Li dxx 146 1.386075 7 Li dzz + 86 -1.265311 5 Li dyy 144 1.254850 7 Li dyy + 88 -1.202511 5 Li dzz 141 1.192838 7 Li dxx + 80 -0.846416 5 Li dyy 138 0.840660 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.481999D+00 + MO Center= -3.9D-01, -4.4D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.528315 5 Li s 123 12.538629 7 Li s + 6 10.634646 1 Li s 94 8.624185 6 Li s + 88 -4.236648 5 Li dzz 141 -4.238686 7 Li dxx + 83 -4.163545 5 Li dxx 86 -4.180208 5 Li dyy + 144 -4.183552 7 Li dyy 146 -4.174805 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.505733D+00 + MO Center= -5.0D-01, 1.9D-01, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.593344 5 Li s 123 -15.552302 7 Li s + 88 -5.151451 5 Li dzz 86 -5.120464 5 Li dyy + 141 5.136200 7 Li dxx 144 5.104046 7 Li dyy + 83 -5.077949 5 Li dxx 146 5.067158 7 Li dzz + 61 -2.687523 5 Li s 77 -2.678974 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542921D+00 + MO Center= 6.0D-01, -1.1D+00, 5.9D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.802031 6 Li s 65 -8.218265 5 Li s + 123 -8.242322 7 Li s 112 -7.071301 6 Li dxx + 117 -7.059468 6 Li dzz 115 -6.529300 6 Li dyy + 109 -3.582338 6 Li dyy 90 -3.483378 6 Li s + 106 -3.208413 6 Li dxx 111 -3.214093 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.597457D+00 + MO Center= -7.3D-01, -1.2D+00, -7.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.609025 1 Li s 24 -7.415995 1 Li dxx + 29 -7.414055 1 Li dzz 27 -6.945073 1 Li dyy + 94 -6.574192 6 Li s 123 -6.159360 7 Li s + 65 -6.111217 5 Li s 2 -3.627369 1 Li s + 21 -3.603153 1 Li dyy 18 -3.424413 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240566D+00 + MO Center= 3.8D-01, 3.0D+00, 4.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.752247 1 Li s 148 1.931273 8 H s + 131 -1.851371 7 Li s 73 -1.840018 5 Li s + 149 -1.241407 8 H s 147 -1.232155 8 H s + 42 -1.070538 3 H s 41 1.037305 3 H s + 40 -1.001947 3 H s 43 0.684523 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.342816D+00 + MO Center= 2.7D-01, 2.9D+00, 2.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.277840 6 Li s 41 3.802298 3 H s + 148 -3.471128 8 H s 14 -3.292588 1 Li s + 42 -2.299445 3 H s 149 2.009871 8 H s + 43 1.829414 3 H s 150 -1.628046 8 H s + 40 -1.201580 3 H s 147 0.971913 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366726D+00 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.874325 4 H s 32 2.840223 2 H s + 51 -1.985124 4 H s 53 -1.985883 4 H s + 31 -1.964631 2 H s 33 -1.974361 2 H s + 98 1.536033 6 Li s 50 1.165661 4 H s + 30 1.153695 2 H s 69 0.898599 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.389097D+00 + MO Center= 1.8D-01, -1.3D+00, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.036235 2 H s 52 -3.008867 4 H s + 31 -2.004311 2 H s 51 1.983296 4 H s + 33 -1.515055 2 H s 53 1.490202 4 H s + 30 1.172871 2 H s 50 -1.160529 4 H s + 97 -0.600420 6 Li pz 95 0.593903 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.222484D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.655993 1 Li s 148 0.621045 8 H s + 41 0.593310 3 H s 44 0.524355 3 H px + 46 0.522394 3 H pz 151 -0.517291 8 H px + 153 -0.516086 8 H pz 42 -0.441169 3 H s + 123 -0.426341 7 Li s 65 -0.421366 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.522958D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.616801 8 H px 153 -0.619025 8 H pz + 44 0.566972 3 H px 46 -0.569344 3 H pz + 65 -0.503151 5 Li s 123 0.497401 7 Li s + 131 0.425537 7 Li s 73 -0.419404 5 Li s + 69 0.400960 5 Li s 127 -0.402946 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.545739D+00 + MO Center= 3.6D-01, 2.8D+00, 3.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.893529 7 Li s 152 0.881511 8 H py + 65 0.876206 5 Li s 45 0.788632 3 H py + 102 0.556433 6 Li s 6 -0.544504 1 Li s + 155 -0.453924 8 H py 48 -0.412086 3 H py + 27 0.406522 1 Li dyy 29 0.369530 1 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.740847D+00 + MO Center= 1.8D-01, -1.2D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.072019 2 H s 52 -1.076629 4 H s + 35 -0.782068 2 H py 55 0.785601 4 H py + 38 0.534128 2 H py 58 -0.536471 4 H py + 56 0.400045 4 H pz 34 -0.390034 2 H px + 97 -0.352666 6 Li pz 95 0.342755 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.758668D+00 + MO Center= 1.6D-01, -1.2D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.853739 2 H s 52 0.851118 4 H s + 94 -0.847962 6 Li s 35 -0.772883 2 H py + 55 -0.763940 4 H py 38 0.534162 2 H py + 58 0.527922 4 H py 10 -0.492023 1 Li s + 95 0.473126 6 Li px 14 -0.459711 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.816592D+00 + MO Center= -2.7D-01, -9.7D-01, 6.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.029352 2 H pz 32 0.917424 2 H s + 9 -0.790048 1 Li pz 39 -0.771928 2 H pz + 54 -0.634451 4 H px 52 -0.548123 4 H s + 7 0.529527 1 Li px 57 0.474978 4 H px + 65 -0.404704 5 Li s 24 0.369157 1 Li dxx + + Vector 147 Occ=0.000000D+00 E= 3.818057D+00 + MO Center= 5.5D-01, -1.2D+00, -3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.501153 1 Li s 14 -1.160504 1 Li s + 54 -1.009453 4 H px 52 -0.913044 4 H s + 102 0.781407 6 Li s 57 0.759571 4 H px + 123 0.755552 7 Li s 7 0.680030 1 Li px + 65 0.629297 5 Li s 36 -0.610429 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.823535D+00 + MO Center= 3.1D-01, 2.6D+00, 2.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.637973 3 H px 46 -0.639640 3 H pz + 151 -0.596654 8 H px 153 0.598362 8 H pz + 47 -0.466466 3 H px 49 0.467862 3 H pz + 154 0.442966 8 H px 156 -0.444236 8 H pz + 52 0.438551 4 H s 32 -0.406115 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.837512D+00 + MO Center= 3.0D-01, 2.9D+00, 3.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.950318 3 H py 152 -0.865323 8 H py + 48 -0.709952 3 H py 155 0.655657 8 H py + 65 0.615177 5 Li s 123 0.601659 7 Li s + 98 0.580653 6 Li s 10 -0.452051 1 Li s + 94 -0.406257 6 Li s 102 -0.401397 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.957571D+00 + MO Center= 2.8D-01, -1.2D+00, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.663553 6 Li s 56 0.832606 4 H pz + 34 0.769960 2 H px 59 -0.729137 4 H pz + 37 -0.673322 2 H px 65 -0.644133 5 Li s + 123 -0.575878 7 Li s 14 0.560749 1 Li s + 98 -0.510264 6 Li s 115 -0.418257 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.964739D+00 + MO Center= 6.9D-02, -1.2D+00, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.937191 7 Li s 65 0.887741 5 Li s + 34 0.855437 2 H px 56 -0.793109 4 H pz + 37 -0.767969 2 H px 59 0.712430 4 H pz + 35 -0.431633 2 H py 55 0.410493 4 H py + 38 0.383136 2 H py 58 -0.364474 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.305369D+00 + MO Center= -1.6D-01, -5.1D-01, -1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.703042 5 Li s 123 2.675605 7 Li s + 94 2.477129 6 Li s 6 -1.941350 1 Li s + 60 -0.889322 5 Li s 118 -0.880808 7 Li s + 89 -0.826497 6 Li s 88 -0.698873 5 Li dzz + 141 -0.691787 7 Li dxx 83 -0.685032 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.332990D+00 + MO Center= -4.9D-01, 1.3D-01, -4.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.422214 5 Li s 123 -3.429164 7 Li s + 60 -1.136855 5 Li s 118 1.138547 7 Li s + 73 0.946193 5 Li s 131 -0.947697 7 Li s + 88 -0.914475 5 Li dzz 141 0.916325 7 Li dxx + 86 -0.906999 5 Li dyy 144 0.908652 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371019D+00 + MO Center= -4.2D-01, -8.6D-01, -4.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.924937 1 Li s 123 1.839149 7 Li s + 65 1.813092 5 Li s 94 -1.652489 6 Li s + 14 1.181000 1 Li s 1 -1.046302 1 Li s + 2 0.843313 1 Li s 102 -0.800717 6 Li s + 27 -0.745050 1 Li dyy 10 -0.735850 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401420D+00 + MO Center= 1.1D-01, -1.4D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.218094 1 Li s 94 3.124632 6 Li s + 89 -1.175308 6 Li s 1 -1.053621 1 Li s + 90 0.956668 6 Li s 112 -0.832962 6 Li dxx + 117 -0.833030 6 Li dzz 24 -0.826917 1 Li dxx + 115 -0.830201 6 Li dyy 29 -0.825743 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.951079D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.701816 8 H s 41 1.682278 3 H s + 102 -1.335158 6 Li s 14 1.203795 1 Li s + 47 0.971706 3 H px 49 0.968317 3 H pz + 154 0.967598 8 H px 156 0.964539 8 H pz + 44 -0.836432 3 H px 46 -0.833555 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783249D+00 - MO Center= 1.5D+00, 1.8D-01, -2.4D+00, r^2= 1.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.783371D+00 + MO Center= 1.4D+00, 1.7D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586767 5 Li s 61 0.437210 5 Li s + 60 0.586880 5 Li s 61 0.437311 5 Li s + 65 0.078692 5 Li s 131 0.038332 7 Li s + 83 -0.033609 5 Li dxx 86 -0.032967 5 Li dyy + 88 -0.033063 5 Li dzz 73 -0.025463 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783172D+00 - MO Center= -2.4D+00, 1.6D-01, 1.5D+00, r^2= 1.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.783219D+00 + MO Center= -2.5D+00, 1.5D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586762 7 Li s 119 0.437234 7 Li s + 118 0.586877 7 Li s 119 0.437317 7 Li s + 123 0.078655 7 Li s 73 0.038930 5 Li s + 146 -0.033653 7 Li dzz 141 -0.033020 7 Li dxx + 144 -0.032935 7 Li dyy 131 -0.026443 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763505D+00 + Vector 3 Occ=1.000000D+00 E=-1.765392D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587035 6 Li s 90 0.435154 6 Li s + 89 0.587152 6 Li s 90 0.435236 6 Li s + 94 0.087110 6 Li s 112 -0.040184 6 Li dxx + 117 -0.040103 6 Li dzz 115 -0.036003 6 Li dyy + 98 0.028644 6 Li s 14 -0.025620 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759768D+00 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.758677D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587121 1 Li s 2 0.433476 1 Li s + 1 0.587224 1 Li s 2 0.433521 1 Li s + 6 0.097566 1 Li s 10 0.047256 1 Li s + 24 -0.046168 1 Li dxx 29 -0.046202 1 Li dzz + 27 -0.043090 1 Li dyy 14 -0.033203 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.749057D-01 - MO Center= 3.1D-01, 2.9D+00, 3.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.744062D-01 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247360 3 H s 148 0.243386 8 H s - 42 0.194646 3 H s 149 0.193053 8 H s - 40 0.182385 3 H s 147 0.181877 8 H s + 41 0.247517 3 H s 148 0.243578 8 H s + 42 0.195253 3 H s 149 0.191817 8 H s + 40 0.182418 3 H s 147 0.181887 8 H s + 14 -0.131896 1 Li s 73 0.079981 5 Li s + 131 0.080368 7 Li s 10 -0.052228 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.859248D-01 + Vector 6 Occ=1.000000D+00 E=-2.855122D-01 MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.277726 2 H s 52 0.277031 4 H s - 94 0.200132 6 Li s 6 0.189235 1 Li s - 31 0.167630 2 H s 51 0.167059 4 H s + 52 0.278448 4 H s 32 0.276905 2 H s + 94 0.202161 6 Li s 6 0.190660 1 Li s + 31 0.166886 2 H s 51 0.167591 4 H s + 98 0.130628 6 Li s 65 0.129223 5 Li s + 123 0.128658 7 Li s 33 -0.124159 2 H s - Vector 7 Occ=1.000000D+00 E=-2.584175D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.584384D-01 + MO Center= 1.4D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304014 2 H s 52 -0.304997 4 H s - 31 0.188854 2 H s 51 -0.189272 4 H s - 65 -0.156725 5 Li s 123 0.156396 7 Li s + 32 0.304753 2 H s 52 -0.303887 4 H s + 31 0.189253 2 H s 51 -0.188601 4 H s + 65 -0.156923 5 Li s 123 0.157040 7 Li s + 30 0.125377 2 H s 50 -0.124920 4 H s + 61 0.058062 5 Li s 119 -0.058143 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.589056D-01 - MO Center= -7.5D-01, 7.2D-01, -7.4D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.590831D-01 + MO Center= -7.0D-01, 7.0D-01, -9.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.416320 5 Li s 123 0.415647 7 Li s - 69 0.393655 5 Li s 127 0.394269 7 Li s - 14 0.259047 1 Li s 102 -0.231343 6 Li s - 98 -0.188388 6 Li s 68 -0.163352 5 Li pz - 124 -0.162780 7 Li px + 65 0.429230 5 Li s 123 0.409742 7 Li s + 69 0.395943 5 Li s 127 0.375844 7 Li s + 14 0.276978 1 Li s 102 -0.241980 6 Li s + 98 -0.189999 6 Li s 68 -0.170541 5 Li pz + 124 -0.162208 7 Li px 10 0.143316 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.560700D-01 - MO Center= -5.9D-01, 8.7D-01, -5.8D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.560328D-01 + MO Center= -7.7D-01, 8.4D-01, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.445980 5 Li s 127 -0.447483 7 Li s - 65 0.409228 5 Li s 123 -0.409099 7 Li s - 73 0.347722 5 Li s 131 -0.348328 7 Li s - 68 -0.173441 5 Li pz 124 0.173067 7 Li px - 33 0.155408 2 H s 53 -0.156137 4 H s + 127 0.447376 7 Li s 69 -0.429280 5 Li s + 123 0.423385 7 Li s 65 -0.404714 5 Li s + 73 -0.341642 5 Li s 131 0.342782 7 Li s + 124 -0.180015 7 Li px 68 0.172742 5 Li pz + 33 -0.162720 2 H s 53 0.158168 4 H s - Vector 10 Occ=0.000000D+00 E=-1.421590D-01 - MO Center= 1.3D+00, -1.2D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.420956D-01 + MO Center= 1.4D+00, -1.2D+00, 1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.672936 6 Li s 102 0.485904 6 Li s - 6 -0.267411 1 Li s 14 -0.248851 1 Li s - 94 0.247904 6 Li s 33 -0.175988 2 H s - 53 -0.175755 4 H s 43 -0.164553 3 H s + 98 0.681096 6 Li s 102 0.458374 6 Li s + 94 0.259645 6 Li s 6 -0.254648 1 Li s + 53 -0.186140 4 H s 33 -0.185089 2 H s + 14 -0.175844 1 Li s 43 -0.159800 3 H s + 150 0.136389 8 H s 99 0.134422 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.312999D-01 - MO Center= -4.8D-01, -2.4D+00, -4.8D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.310352D-01 + MO Center= -5.7D-01, -2.4D+00, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.777757 1 Li s 98 0.498941 6 Li s - 10 0.421420 1 Li s 33 -0.374820 2 H s - 53 -0.374320 4 H s 73 -0.283358 5 Li s - 131 -0.282472 7 Li s 6 0.244543 1 Li s - 12 -0.201040 1 Li py + 14 0.821152 1 Li s 98 0.460862 6 Li s + 10 0.423247 1 Li s 33 -0.363002 2 H s + 53 -0.364316 4 H s 131 -0.284598 7 Li s + 73 -0.283083 5 Li s 6 0.248759 1 Li s + 12 -0.207286 1 Li py 102 -0.145298 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.107007D-01 - MO Center= -1.9D-01, -7.2D-01, -1.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.107726D-01 + MO Center= -2.3D-01, -6.8D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.064278 1 Li s 102 -0.600485 6 Li s - 100 -0.325098 6 Li py 98 -0.269973 6 Li s - 70 0.245972 5 Li px 130 0.247112 7 Li pz - 71 -0.190291 5 Li py 129 -0.190837 7 Li py - 73 -0.188937 5 Li s 131 -0.183243 7 Li s + 14 1.104582 1 Li s 102 -0.557867 6 Li s + 100 -0.301022 6 Li py 98 -0.267582 6 Li s + 70 0.257010 5 Li px 130 0.255492 7 Li pz + 73 -0.225191 5 Li s 131 -0.218505 7 Li s + 71 -0.192640 5 Li py 129 -0.190491 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.074479D-01 - MO Center= -1.3D-01, -1.1D-01, -1.2D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.072376D-01 + MO Center= -1.3D-01, -9.7D-02, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.002450 5 Li s 131 -1.000992 7 Li s - 33 0.494261 2 H s 53 -0.492628 4 H s - 128 -0.391309 7 Li px 72 0.387020 5 Li pz - 69 0.328260 5 Li s 127 -0.329591 7 Li s - 17 0.292916 1 Li pz 15 -0.288065 1 Li px + 73 1.078613 5 Li s 131 -1.082800 7 Li s + 33 0.493394 2 H s 53 -0.494426 4 H s + 72 0.384591 5 Li pz 128 -0.385039 7 Li px + 69 0.327983 5 Li s 127 -0.328263 7 Li s + 17 0.322529 1 Li pz 15 -0.316124 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.015416D-01 - MO Center= 5.6D-01, -6.3D-02, 5.4D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.012491D-01 + MO Center= 6.1D-01, -1.1D-01, 5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.937924 6 Li s 14 -1.333245 1 Li s - 43 -1.054974 3 H s 150 0.983960 8 H s - 100 0.598497 6 Li py 10 0.464344 1 Li s - 53 -0.365676 4 H s 33 -0.357890 2 H s - 104 0.346435 6 Li py 103 -0.312998 6 Li px + 102 1.980920 6 Li s 14 -1.379791 1 Li s + 43 -1.047578 3 H s 150 0.970881 8 H s + 100 0.628797 6 Li py 10 0.427214 1 Li s + 53 -0.342028 4 H s 104 0.336915 6 Li py + 33 -0.332301 2 H s 103 -0.316978 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.718549D-02 - MO Center= 5.4D-02, -1.0D+00, 6.0D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.713980D-02 + MO Center= 2.1D-02, -1.0D+00, 4.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.544884 2 H s 53 -0.540026 4 H s - 131 -0.482902 7 Li s 73 0.479612 5 Li s - 129 0.467828 7 Li py 71 -0.463920 5 Li py - 101 -0.384199 6 Li pz 99 0.380506 6 Li px - 130 -0.283907 7 Li pz 70 0.281196 5 Li px + 33 0.545698 2 H s 53 -0.537538 4 H s + 73 0.511307 5 Li s 131 -0.506144 7 Li s + 71 -0.459715 5 Li py 129 0.461881 7 Li py + 101 -0.383850 6 Li pz 99 0.381763 6 Li px + 130 -0.287490 7 Li pz 70 0.282297 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.979886D-02 - MO Center= -1.7D-01, 1.8D-01, -1.6D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.973195D-02 + MO Center= -2.0D-01, 2.3D-01, -1.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.421158 1 Li s 102 -1.211676 6 Li s - 129 -0.468404 7 Li py 71 -0.465408 5 Li py - 150 -0.429194 8 H s 10 -0.410132 1 Li s - 12 0.359302 1 Li py 100 0.319592 6 Li py - 98 0.294345 6 Li s 103 0.295753 6 Li px + 14 1.431342 1 Li s 102 -1.332387 6 Li s + 129 -0.454796 7 Li py 71 -0.450180 5 Li py + 150 -0.419848 8 H s 10 -0.401315 1 Li s + 12 0.387879 1 Li py 98 0.334114 6 Li s + 103 0.315518 6 Li px 105 0.311031 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.396880D-02 - MO Center= 2.5D-01, 2.4D+00, 2.7D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.337193D-02 + MO Center= 2.7D-01, 2.4D+00, 2.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.568745 1 Li s 73 -4.119318 5 Li s - 131 -4.133021 7 Li s 102 -2.236631 6 Li s - 16 1.026026 1 Li py 10 0.887466 1 Li s - 134 0.839626 7 Li pz 74 0.826209 5 Li px - 150 -0.747414 8 H s 15 0.722809 1 Li px + 14 9.602863 1 Li s 73 -3.932238 5 Li s + 131 -3.875551 7 Li s 102 -2.675201 6 Li s + 16 1.050451 1 Li py 10 0.827947 1 Li s + 150 -0.831283 8 H s 74 0.814663 5 Li px + 134 0.806962 7 Li pz 15 0.687357 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.302751D-02 - MO Center= 4.4D-01, -9.7D-01, 3.8D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.311709D-02 + MO Center= 4.4D-01, -9.8D-01, 4.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.086255 5 Li s 131 -0.998142 7 Li s - 33 0.989649 2 H s 53 -0.991702 4 H s - 99 0.803336 6 Li px 101 -0.806442 6 Li pz - 130 0.476632 7 Li pz 70 -0.463133 5 Li px - 76 0.406161 5 Li pz 134 0.404850 7 Li pz + 131 -1.060989 7 Li s 53 -1.017408 4 H s + 73 1.000745 5 Li s 33 0.991496 2 H s + 101 -0.830555 6 Li pz 99 0.823038 6 Li px + 130 0.483389 7 Li pz 70 -0.464787 5 Li px + 134 0.416458 7 Li pz 74 -0.377789 5 Li px - Vector 19 Occ=0.000000D+00 E=-7.199956D-02 - MO Center= 3.9D-01, -2.7D-01, 4.2D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.223957D-02 + MO Center= 3.7D-01, -3.5D-01, 4.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.217740 6 Li s 131 -1.861379 7 Li s - 73 -1.811571 5 Li s 150 1.726730 8 H s - 43 -1.513043 3 H s 98 1.229318 6 Li s - 10 0.904026 1 Li s 69 -0.868871 5 Li s - 127 -0.869584 7 Li s 104 0.806993 6 Li py + 102 2.713895 6 Li s 131 -1.999976 7 Li s + 73 -1.957657 5 Li s 150 1.643510 8 H s + 43 -1.464047 3 H s 98 1.144483 6 Li s + 10 1.119652 1 Li s 69 -0.883345 5 Li s + 127 -0.876481 7 Li s 104 0.730927 6 Li py - Vector 20 Occ=0.000000D+00 E=-6.527529D-02 - MO Center= 4.6D-01, -1.0D+00, 4.4D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.493651D-02 + MO Center= 4.6D-01, -9.1D-01, 4.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.646600 6 Li s 73 -3.156614 5 Li s - 131 -3.156922 7 Li s 14 -2.733558 1 Li s - 43 -1.721857 3 H s 103 -1.350777 6 Li px - 105 -1.336277 6 Li pz 150 1.331405 8 H s - 98 1.154975 6 Li s 10 -1.074552 1 Li s + 102 9.970002 6 Li s 73 -3.433554 5 Li s + 131 -3.430285 7 Li s 14 -2.555813 1 Li s + 43 -1.792455 3 H s 103 -1.412386 6 Li px + 105 -1.402646 6 Li pz 150 1.396170 8 H s + 98 1.124461 6 Li s 33 -1.028443 2 H s - Vector 21 Occ=0.000000D+00 E=-6.250169D-02 - MO Center= -9.0D-01, -2.6D+00, -9.0D-01, r^2= 3.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.208763D-02 + MO Center= -9.1D-01, -2.7D+00, -9.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.026515 6 Li s 14 -1.809032 1 Li s - 10 1.630167 1 Li s 73 -1.068765 5 Li s - 98 -1.032036 6 Li s 131 -1.017472 7 Li s - 15 -0.813424 1 Li px 17 -0.777162 1 Li pz - 33 0.775064 2 H s 53 0.774729 4 H s + 102 3.162431 6 Li s 14 -2.615871 1 Li s + 10 1.701527 1 Li s 98 -1.020502 6 Li s + 15 -0.941931 1 Li px 17 -0.893201 1 Li pz + 33 0.813728 2 H s 53 0.817406 4 H s + 73 -0.772517 5 Li s 100 -0.696775 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.132884D-02 - MO Center= 5.6D-01, 8.5D-02, 5.8D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.132074D-02 + MO Center= 4.7D-01, 6.5D-02, 5.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.682879 7 Li s 73 2.605769 5 Li s - 103 -1.355744 6 Li px 105 1.352134 6 Li pz - 132 -1.116606 7 Li px 76 1.099540 5 Li pz - 101 1.042358 6 Li pz 99 -1.026774 6 Li px - 17 -0.930078 1 Li pz 15 0.892323 1 Li px + 131 -2.863266 7 Li s 73 2.732256 5 Li s + 103 -1.309088 6 Li px 105 1.300756 6 Li pz + 132 -1.143624 7 Li px 76 1.118492 5 Li pz + 101 1.026027 6 Li pz 99 -1.002353 6 Li px + 17 -0.868518 1 Li pz 13 -0.851119 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.482989D-02 - MO Center= 2.1D+00, -3.5D-01, 2.0D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.401924D-02 + MO Center= 2.1D+00, -3.6D-01, 2.1D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.309847 1 Li s 102 -8.125500 6 Li s - 73 -3.760500 5 Li s 131 -3.731637 7 Li s - 10 3.379246 1 Li s 103 2.025597 6 Li px - 15 1.985394 1 Li px 105 1.994896 6 Li pz - 17 1.952301 1 Li pz 150 -1.823620 8 H s + 14 16.036413 1 Li s 102 -8.377109 6 Li s + 10 3.577346 1 Li s 73 -3.505966 5 Li s + 131 -3.478755 7 Li s 103 2.048741 6 Li px + 105 2.002488 6 Li pz 98 -1.958340 6 Li s + 15 1.904780 1 Li px 17 1.891206 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.263559D-02 - MO Center= -8.4D-01, 1.5D+00, -1.6D+00, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.220932D-02 + MO Center= 5.7D-01, 6.4D-01, -2.6D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.864381 5 Li pz 15 0.790603 1 Li px - 132 -0.766871 7 Li px 72 0.723166 5 Li pz - 128 -0.695274 7 Li px 17 -0.684831 1 Li pz - 105 0.638311 6 Li pz 69 0.595490 5 Li s - 33 0.589646 2 H s 11 0.558380 1 Li px + 102 5.724900 6 Li s 131 -2.903885 7 Li s + 73 -2.673138 5 Li s 98 2.152703 6 Li s + 43 -1.173287 3 H s 15 -1.111245 1 Li px + 105 -1.039704 6 Li pz 76 -1.000932 5 Li pz + 16 0.974219 1 Li py 74 0.946049 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.242155D-02 - MO Center= -1.3D+00, 6.5D-01, -5.8D-01, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.207154D-02 + MO Center= -2.8D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.204907 6 Li s 131 -3.142610 7 Li s - 73 -3.100553 5 Li s 98 2.130125 6 Li s - 43 -1.236547 3 H s 134 1.055816 7 Li pz - 74 1.029690 5 Li px 103 -1.032301 6 Li px - 16 1.004446 1 Li py 17 -0.959131 1 Li pz + 102 1.618124 6 Li s 73 -1.215298 5 Li s + 17 -0.986797 1 Li pz 132 -0.911877 7 Li px + 128 -0.766434 7 Li px 53 -0.749648 4 H s + 127 -0.707150 7 Li s 103 -0.689600 6 Li px + 98 0.603685 6 Li s 72 0.595974 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.765398D-02 - MO Center= -4.8D-01, -2.3D+00, -4.6D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.701274D-02 + MO Center= -6.7D-01, -2.1D+00, -6.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.275876 1 Li s 102 -3.192594 6 Li s - 73 -1.551628 5 Li s 15 1.496775 1 Li px - 131 -1.455507 7 Li s 17 1.432197 1 Li pz - 10 1.138534 1 Li s 16 1.052811 1 Li py - 33 -1.025470 2 H s 53 -1.015439 4 H s + 14 5.538744 1 Li s 102 -4.425783 6 Li s + 15 1.459366 1 Li px 10 1.414294 1 Li s + 17 1.363414 1 Li pz 33 -1.036056 2 H s + 53 -1.025872 4 H s 150 -0.882300 8 H s + 16 0.806305 1 Li py 11 0.790049 1 Li px - Vector 27 Occ=0.000000D+00 E=-4.683833D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.647076D-02 + MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.486316 7 Li s 73 4.441844 5 Li s - 17 2.310811 1 Li pz 15 -2.228806 1 Li px - 76 0.735078 5 Li pz 132 -0.737812 7 Li px - 127 -0.625246 7 Li s 69 0.605710 5 Li s - 53 -0.420047 4 H s 33 0.400717 2 H s + 131 -5.005240 7 Li s 73 4.948821 5 Li s + 17 2.544531 1 Li pz 15 -2.445993 1 Li px + 76 0.765148 5 Li pz 132 -0.763024 7 Li px + 127 -0.730453 7 Li s 69 0.702786 5 Li s + 13 0.476508 1 Li pz 53 -0.453366 4 H s - Vector 28 Occ=0.000000D+00 E=-4.277379D-02 - MO Center= -4.1D-01, -8.4D-01, -4.2D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.175498D-02 + MO Center= -2.1D-01, -9.1D-01, -2.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.051678 6 Li s 73 -7.531314 5 Li s - 131 -7.564578 7 Li s 14 3.659726 1 Li s - 16 2.732299 1 Li py 104 2.295867 6 Li py - 10 -2.206927 1 Li s 103 -1.750301 6 Li px - 105 -1.707625 6 Li pz 76 -1.234360 5 Li pz + 102 10.298931 6 Li s 131 -6.783316 7 Li s + 73 -6.612927 5 Li s 14 3.680670 1 Li s + 16 2.660257 1 Li py 10 -2.311217 1 Li s + 104 2.103219 6 Li py 103 -1.554862 6 Li px + 105 -1.504354 6 Li pz 98 1.204806 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.052349D-02 - MO Center= 5.0D-01, -1.6D+00, 4.6D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-3.980269D-02 + MO Center= 4.7D-01, -1.5D+00, 4.1D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.838103 7 Li s 73 2.809252 5 Li s - 76 1.197602 5 Li pz 132 -1.185085 7 Li px - 134 1.005878 7 Li pz 74 -0.993744 5 Li px - 103 -0.908025 6 Li px 105 0.907398 6 Li pz - 133 -0.861868 7 Li py 75 0.856394 5 Li py + 131 -1.551818 7 Li s 73 1.420897 5 Li s + 75 1.068288 5 Li py 132 -1.057583 7 Li px + 76 1.042534 5 Li pz 133 -1.044149 7 Li py + 15 0.982943 1 Li px 17 -0.963372 1 Li pz + 105 0.823287 6 Li pz 103 -0.817635 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.969341D-02 - MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.871940D-02 + MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.088597 1 Li s 73 -8.411948 5 Li s - 131 -8.327188 7 Li s 102 8.041126 6 Li s - 16 2.977319 1 Li py 76 -2.000446 5 Li pz - 132 -1.984495 7 Li px 98 1.544424 6 Li s - 15 1.497716 1 Li px 17 1.461988 1 Li pz + 14 10.242225 1 Li s 73 -8.780985 5 Li s + 131 -8.811112 7 Li s 102 7.793083 6 Li s + 16 3.180537 1 Li py 76 -2.054309 5 Li pz + 132 -2.036036 7 Li px 17 1.534356 1 Li pz + 15 1.508853 1 Li px 98 1.466623 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.525140D-02 - MO Center= -2.0D-01, -1.5D+00, -1.2D-01, r^2= 5.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.504792D-02 + MO Center= -1.8D-01, -1.5D+00, -1.5D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.703346 7 Li s 73 23.813736 5 Li s - 17 7.353295 1 Li pz 15 -7.180378 1 Li px - 133 4.058862 7 Li py 75 -3.944911 5 Li py - 127 -3.725544 7 Li s 69 3.687447 5 Li s - 134 3.627674 7 Li pz 74 -3.441902 5 Li px + 131 -23.643232 7 Li s 73 23.490387 5 Li s + 17 7.185882 1 Li pz 15 -7.071512 1 Li px + 69 3.852726 5 Li s 127 -3.857359 7 Li s + 75 -3.798021 5 Li py 133 3.803129 7 Li py + 134 3.480126 7 Li pz 74 -3.403242 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.477524D-02 - MO Center= 5.2D-01, -6.6D-01, 4.1D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.338045D-02 + MO Center= 5.4D-01, -6.9D-01, 5.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.960637 1 Li s 73 -20.623434 5 Li s - 131 -19.600154 7 Li s 102 12.017944 6 Li s - 76 -3.383908 5 Li pz 75 3.297815 5 Li py - 132 -3.244015 7 Li px 74 3.146526 5 Li px - 133 3.094314 7 Li py 134 3.069197 7 Li pz + 14 31.385800 1 Li s 73 -20.461828 5 Li s + 131 -20.264493 7 Li s 102 10.139501 6 Li s + 76 -3.407945 5 Li pz 132 -3.342835 7 Li px + 75 3.165513 5 Li py 134 3.175015 7 Li pz + 74 3.134444 5 Li px 133 3.103024 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.770330D-02 - MO Center= -7.0D-01, -8.0D-01, -7.2D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.720937D-02 + MO Center= -7.7D-01, -7.8D-01, -7.9D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.592499 1 Li s 102 -12.230229 6 Li s - 16 4.557660 1 Li py 131 -4.046759 7 Li s - 73 -3.899208 5 Li s 104 -3.567121 6 Li py - 74 2.869320 5 Li px 134 2.850569 7 Li pz - 132 1.947744 7 Li px 76 1.936970 5 Li pz + 14 21.308996 1 Li s 102 -12.529879 6 Li s + 16 4.529074 1 Li py 131 -4.223574 7 Li s + 73 -4.109967 5 Li s 104 -3.462534 6 Li py + 74 2.853942 5 Li px 134 2.802128 7 Li pz + 76 1.854641 5 Li pz 132 1.860802 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.620400D-02 - MO Center= 6.0D-01, -7.5D-01, 5.8D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.549852D-02 + MO Center= 5.1D-01, -7.5D-01, 5.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.336647 6 Li pz 103 4.247275 6 Li px - 74 -3.201105 5 Li px 134 3.186245 7 Li pz - 15 -2.525223 1 Li px 17 2.523129 1 Li pz - 101 1.175512 6 Li pz 132 1.170939 7 Li px - 99 -1.159756 6 Li px 76 -1.091887 5 Li pz + 105 -4.382914 6 Li pz 103 4.309245 6 Li px + 134 2.902725 7 Li pz 74 -2.884202 5 Li px + 15 -2.076990 1 Li px 17 2.085977 1 Li pz + 132 1.422428 7 Li px 76 -1.338999 5 Li pz + 101 1.047026 6 Li pz 99 -1.036710 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.514590D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.377125D-02 + MO Center= 1.4D+00, -1.7D+00, 1.3D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.116493 1 Li s 102 -45.130232 6 Li s - 103 8.342212 6 Li px 105 8.179503 6 Li pz - 15 7.924092 1 Li px 17 7.854351 1 Li pz - 73 -3.463348 5 Li s 10 -3.420472 1 Li s - 131 -3.429191 7 Li s 16 1.746843 1 Li py + 14 53.231917 1 Li s 102 -47.175298 6 Li s + 103 8.695799 6 Li px 105 8.511253 6 Li pz + 15 8.152033 1 Li px 17 8.031475 1 Li pz + 73 -3.104433 5 Li s 10 -3.035898 1 Li s + 131 -2.873675 7 Li s 16 1.773068 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.301656D-02 - MO Center= -1.3D+00, 1.2D+00, -1.3D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.176054D-02 + MO Center= -1.3D+00, 8.3D-01, -1.3D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.887490 5 Li s 131 -16.783881 7 Li s - 76 5.077778 5 Li pz 132 -5.049540 7 Li px - 105 2.937101 6 Li pz 103 -2.804957 6 Li px - 33 -2.371964 2 H s 53 2.329024 4 H s - 75 -2.284391 5 Li py 134 2.281673 7 Li pz + 73 14.395360 5 Li s 131 -14.332643 7 Li s + 76 4.863490 5 Li pz 132 -4.830507 7 Li px + 105 2.660282 6 Li pz 103 -2.464328 6 Li px + 33 -2.239035 2 H s 53 2.177918 4 H s + 134 1.940380 7 Li pz 74 -1.880391 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.022488D-02 - MO Center= -4.7D-01, 8.1D-01, -1.3D-01, r^2= 7.2D+01 + Vector 37 Occ=0.000000D+00 E=-1.906380D-02 + MO Center= -5.1D-01, -6.1D-02, -1.8D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.201596 5 Li s 131 -19.614761 7 Li s - 15 -8.678634 1 Li px 17 8.310666 1 Li pz - 127 4.232498 7 Li s 75 -4.077397 5 Li py - 133 4.045404 7 Li py 134 3.897490 7 Li pz - 74 -3.858157 5 Li px 69 -3.799807 5 Li s + 14 25.315669 1 Li s 102 -14.299560 6 Li s + 131 -9.486156 7 Li s 17 6.288664 1 Li pz + 10 5.451187 1 Li s 69 -4.899237 5 Li s + 127 -3.522974 7 Li s 15 3.045277 1 Li px + 12 2.677470 1 Li py 105 2.217019 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.013639D-02 - MO Center= -1.2D+00, -1.3D-01, -1.5D+00, r^2= 6.6D+01 + Vector 38 Occ=0.000000D+00 E=-1.901282D-02 + MO Center= -1.0D+00, 1.2D+00, 3.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.156672 1 Li s 102 -13.982043 6 Li s - 131 -6.478657 7 Li s 17 5.134481 1 Li pz - 10 4.697872 1 Li s 69 -4.413767 5 Li s - 73 -4.431069 5 Li s 15 4.310727 1 Li px - 127 -4.018746 7 Li s 12 2.565431 1 Li py + 73 23.329786 5 Li s 131 -21.468075 7 Li s + 15 -9.781852 1 Li px 17 8.246850 1 Li pz + 127 4.569464 7 Li s 14 -4.479883 1 Li s + 75 -4.421714 5 Li py 133 4.393053 7 Li py + 134 4.251326 7 Li pz 74 -4.125256 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.861325D-02 - MO Center= 2.2D-01, 9.7D-02, 2.5D-01, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.762534D-02 + MO Center= 1.3D-02, 3.0D-01, 4.4D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.319075 1 Li s 131 -16.602136 7 Li s - 73 -16.372063 5 Li s 98 -6.356853 6 Li s - 102 5.811637 6 Li s 16 5.214798 1 Li py - 53 3.811399 4 H s 33 3.784000 2 H s - 134 3.383545 7 Li pz 74 3.297731 5 Li px + 14 29.107823 1 Li s 131 -16.295236 7 Li s + 73 -16.132471 5 Li s 98 -5.973051 6 Li s + 16 5.264325 1 Li py 53 3.804705 4 H s + 33 3.779903 2 H s 102 3.483204 6 Li s + 134 3.281780 7 Li pz 74 3.224513 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.501798D-02 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.449419D-02 + MO Center= 5.7D-02, -1.3D+00, 4.7D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.792017 1 Li s 102 -28.298941 6 Li s - 10 8.631094 1 Li s 131 -6.607554 7 Li s - 73 -6.534878 5 Li s 98 -5.848310 6 Li s - 103 4.309325 6 Li px 105 4.245358 6 Li pz - 15 3.952612 1 Li px 17 3.937584 1 Li pz + 14 39.075166 1 Li s 102 -25.222830 6 Li s + 10 8.275747 1 Li s 73 -7.279215 5 Li s + 131 -7.218015 7 Li s 98 -5.894031 6 Li s + 16 4.331015 1 Li py 103 3.797194 6 Li px + 105 3.719553 6 Li pz 15 3.262440 1 Li px - Vector 41 Occ=0.000000D+00 E=-8.813143D-03 - MO Center= -5.7D-01, -1.3D-01, -5.7D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-8.893829D-03 + MO Center= -6.2D-01, -1.0D-01, -6.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.522167 6 Li s 14 -21.551729 1 Li s - 98 6.030534 6 Li s 73 -5.971853 5 Li s - 131 -5.891062 7 Li s 103 -4.870890 6 Li px - 105 -4.794640 6 Li pz 15 -4.044412 1 Li px - 17 -4.002481 1 Li pz 43 3.326474 3 H s + 102 33.026383 6 Li s 14 -20.620642 1 Li s + 73 -6.657569 5 Li s 131 -6.588469 7 Li s + 98 6.145395 6 Li s 103 -4.964514 6 Li px + 105 -4.895948 6 Li pz 15 -3.988492 1 Li px + 17 -3.931829 1 Li pz 10 -3.623647 1 Li s - Vector 42 Occ=0.000000D+00 E=-6.825074D-04 - MO Center= -3.2D-01, 5.8D-01, -3.1D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.183690D-04 + MO Center= -2.9D-01, 3.5D-01, -2.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.543799 1 Li s 73 -11.304131 5 Li s - 131 -11.290320 7 Li s 10 5.866721 1 Li s - 69 -3.376934 5 Li s 127 -3.370716 7 Li s - 16 3.029062 1 Li py 134 2.171726 7 Li pz - 74 2.142956 5 Li px 11 1.880515 1 Li px + 14 20.924481 1 Li s 73 -10.900016 5 Li s + 131 -10.796088 7 Li s 10 6.037291 1 Li s + 69 -3.355189 5 Li s 127 -3.357361 7 Li s + 16 3.111900 1 Li py 134 2.066332 7 Li pz + 74 2.052356 5 Li px 11 1.901453 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.748232D-03 - MO Center= -6.2D-01, -1.5D+00, -6.3D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.349903D-03 + MO Center= -6.0D-01, -1.6D+00, -6.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.803184 7 Li s 73 10.744999 5 Li s - 17 4.530791 1 Li pz 15 -4.454675 1 Li px - 134 1.397063 7 Li pz 74 -1.368086 5 Li px - 75 -1.282543 5 Li py 133 1.278983 7 Li py - 33 -1.157550 2 H s 53 1.155639 4 H s + 131 -11.310551 7 Li s 73 10.976567 5 Li s + 17 4.849285 1 Li pz 15 -4.715190 1 Li px + 134 1.445958 7 Li pz 74 -1.363447 5 Li px + 133 1.366971 7 Li py 75 -1.338678 5 Li py + 53 1.186009 4 H s 33 -1.173090 2 H s - Vector 44 Occ=0.000000D+00 E= 6.759724D-03 - MO Center= -8.1D-01, 8.1D-01, -8.0D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 7.400228D-03 + MO Center= -8.6D-01, 7.9D-01, -8.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.326700 1 Li s 73 -11.675404 5 Li s - 131 -11.626047 7 Li s 102 -9.420035 6 Li s - 15 4.187687 1 Li px 17 4.134398 1 Li pz - 10 3.586641 1 Li s 127 -3.603024 7 Li s - 69 -3.575900 5 Li s 16 3.057496 1 Li py + 14 36.876595 1 Li s 131 -12.631761 7 Li s + 73 -12.356442 5 Li s 102 -10.143157 6 Li s + 15 4.258818 1 Li px 17 4.260700 1 Li pz + 10 4.230927 1 Li s 69 -3.818048 5 Li s + 127 -3.823447 7 Li s 16 3.457139 1 Li py - Vector 45 Occ=0.000000D+00 E= 7.462137D-03 - MO Center= -4.3D-01, -1.2D+00, -4.4D-01, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 8.429960D-03 + MO Center= -4.9D-01, -1.2D+00, -4.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.686808 5 Li s 131 -13.617808 7 Li s - 33 -5.218813 2 H s 53 5.213374 4 H s - 17 3.494237 1 Li pz 15 -3.459063 1 Li px - 75 -2.318576 5 Li py 133 2.293546 7 Li py - 134 1.654980 7 Li pz 74 -1.634192 5 Li px + 73 13.942713 5 Li s 131 -13.819258 7 Li s + 33 -5.107750 2 H s 53 5.087822 4 H s + 15 -3.702033 1 Li px 17 3.718336 1 Li pz + 75 -2.413955 5 Li py 133 2.394286 7 Li py + 74 -1.639666 5 Li px 134 1.644036 7 Li pz - Vector 46 Occ=0.000000D+00 E= 9.127556D-03 - MO Center= -1.0D-02, -2.9D-01, -2.3D-02, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 9.156011D-03 + MO Center= 5.7D-02, -2.4D-01, 1.3D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.377463 6 Li s 10 7.188821 1 Li s - 73 6.960653 5 Li s 131 6.817951 7 Li s - 69 -4.826305 5 Li s 127 -4.811078 7 Li s - 14 -4.669894 1 Li s 98 -3.699326 6 Li s - 11 2.281354 1 Li px 13 2.256432 1 Li pz + 73 7.429668 5 Li s 10 7.159334 1 Li s + 131 6.881898 7 Li s 14 -6.475736 1 Li s + 102 -6.175164 6 Li s 69 -4.812422 5 Li s + 127 -4.775697 7 Li s 98 -3.561717 6 Li s + 11 2.167128 1 Li px 13 2.159315 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.417749D-02 - MO Center= -5.0D-01, 4.4D-01, -5.2D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.469021D-02 + MO Center= -5.1D-01, 3.5D-01, -5.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.667691 7 Li s 73 10.464349 5 Li s - 127 2.500400 7 Li s 69 -2.468349 5 Li s - 134 2.219337 7 Li pz 76 2.173572 5 Li pz - 132 -2.182119 7 Li px 74 -2.161285 5 Li px - 33 -1.756112 2 H s 53 1.752659 4 H s + 131 -10.895253 7 Li s 73 10.549894 5 Li s + 127 2.434558 7 Li s 69 -2.419950 5 Li s + 132 -2.241552 7 Li px 134 2.215798 7 Li pz + 76 2.203399 5 Li pz 74 -2.149838 5 Li px + 53 2.082292 4 H s 33 -2.038169 2 H s - Vector 48 Occ=0.000000D+00 E= 1.819596D-02 - MO Center= 3.3D-01, -1.2D+00, 3.2D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.851436D-02 + MO Center= 3.1D-01, -1.2D+00, 3.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.969875 6 Li s 73 -9.740693 5 Li s - 131 -9.768325 7 Li s 98 -8.488855 6 Li s - 33 2.780083 2 H s 53 2.773563 4 H s - 103 -2.766768 6 Li px 105 -2.705977 6 Li pz - 76 -2.487109 5 Li pz 132 -2.489445 7 Li px + 102 19.156708 6 Li s 131 -9.831031 7 Li s + 73 -9.711266 5 Li s 98 -8.742651 6 Li s + 33 2.818465 2 H s 53 2.781329 4 H s + 103 -2.737147 6 Li px 105 -2.680025 6 Li pz + 76 -2.484256 5 Li pz 132 -2.488173 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.313734D-02 - MO Center= -7.5D-01, -1.2D+00, -7.4D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.344480D-02 + MO Center= -7.4D-01, -1.2D+00, -7.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.204768 6 Li s 73 -10.879155 5 Li s - 131 -10.877094 7 Li s 98 -9.681374 6 Li s - 14 9.051716 1 Li s 10 4.860643 1 Li s - 33 2.898810 2 H s 53 2.875519 4 H s - 103 -2.397094 6 Li px 11 2.353409 1 Li px + 102 13.905190 6 Li s 73 -9.979848 5 Li s + 131 -9.697744 7 Li s 98 -9.329107 6 Li s + 14 6.130258 1 Li s 10 4.973635 1 Li s + 53 2.715513 4 H s 33 2.669689 2 H s + 103 -2.534538 6 Li px 105 -2.501387 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.575035D-02 - MO Center= -4.0D-01, -5.6D-01, -3.9D-01, r^2= 4.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.578982D-02 + MO Center= -4.8D-01, -5.4D-01, -4.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.876670 5 Li s 131 -26.002273 7 Li s - 17 6.714724 1 Li pz 15 -6.572513 1 Li px - 75 -3.873713 5 Li py 133 3.851283 7 Li py - 134 3.843880 7 Li pz 74 -3.752694 5 Li px - 69 -3.308821 5 Li s 127 3.310192 7 Li s + 131 -25.803349 7 Li s 73 25.613479 5 Li s + 17 6.832499 1 Li pz 15 -6.751775 1 Li px + 75 -3.791284 5 Li py 133 3.789931 7 Li py + 134 3.798041 7 Li pz 74 -3.694676 5 Li px + 33 3.306742 2 H s 53 -3.281302 4 H s - Vector 51 Occ=0.000000D+00 E= 3.011188D-02 - MO Center= 1.7D-01, -4.2D-01, 1.5D-01, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 2.954001D-02 + MO Center= 1.5D-01, -4.3D-01, 1.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.812965 5 Li s 131 -6.410400 7 Li s - 103 -2.863173 6 Li px 127 2.830626 7 Li s - 69 -2.756621 5 Li s 105 2.759279 6 Li pz - 76 2.082835 5 Li pz 132 -2.058112 7 Li px - 101 -1.889334 6 Li pz 99 1.825730 6 Li px + 73 7.675967 5 Li s 131 -7.455732 7 Li s + 103 -2.886030 6 Li px 105 2.883434 6 Li pz + 69 -2.825528 5 Li s 127 2.835789 7 Li s + 76 2.202844 5 Li pz 132 -2.190384 7 Li px + 101 -1.868847 6 Li pz 99 1.803580 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.103327D-02 - MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.084981D-02 + MO Center= -1.4D-01, -1.3D+00, -1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.561992 1 Li s 102 -18.661852 6 Li s - 131 -9.114450 7 Li s 73 -8.996734 5 Li s - 15 4.320658 1 Li px 53 4.253770 4 H s - 17 4.226459 1 Li pz 33 4.184891 2 H s - 10 -3.228871 1 Li s 105 3.220786 6 Li pz + 14 38.366964 1 Li s 102 -18.724653 6 Li s + 73 -9.437438 5 Li s 131 -9.427186 7 Li s + 33 4.377280 2 H s 53 4.392492 4 H s + 15 4.180388 1 Li px 17 4.104830 1 Li pz + 103 3.183981 6 Li px 105 3.173683 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.766635D-02 - MO Center= 1.5D-01, -5.1D-01, 1.6D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.717599D-02 + MO Center= 1.4D-01, -4.7D-01, 1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.702078 6 Li s 69 5.226991 5 Li s - 127 5.236880 7 Li s 14 3.439973 1 Li s - 73 -3.073265 5 Li s 131 -3.000137 7 Li s - 102 2.914557 6 Li s 10 -2.828265 1 Li s - 100 -2.754328 6 Li py 72 2.412914 5 Li pz + 98 6.185625 6 Li s 69 -5.053693 5 Li s + 127 -5.073081 7 Li s 102 -3.404862 6 Li s + 73 2.889098 5 Li s 131 2.857692 7 Li s + 100 2.745107 6 Li py 14 -2.578076 1 Li s + 72 -2.352415 5 Li pz 128 -2.357479 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.762619D-02 - MO Center= -9.5D-01, -1.3D+00, -9.4D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.788252D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.853659 1 Li s 10 -15.579268 1 Li s - 73 -11.473474 5 Li s 131 -11.475033 7 Li s - 102 -6.668807 6 Li s 98 5.999171 6 Li s - 16 3.772601 1 Li py 127 3.713436 7 Li s - 69 3.693572 5 Li s 15 3.075991 1 Li px + 14 33.670690 1 Li s 10 -16.030839 1 Li s + 73 -12.368553 5 Li s 131 -12.362871 7 Li s + 102 -7.631239 6 Li s 98 5.807658 6 Li s + 16 4.068949 1 Li py 69 3.785140 5 Li s + 127 3.803293 7 Li s 15 3.245518 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.921421D-02 - MO Center= -8.4D-01, -2.8D-01, -8.3D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.990623D-02 + MO Center= -7.6D-01, -2.7D-01, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.109567 6 Li s 14 -12.996091 1 Li s - 69 3.455526 5 Li s 127 3.450663 7 Li s - 98 -3.315121 6 Li s 15 -2.968836 1 Li px - 17 -2.939648 1 Li pz 12 -2.722902 1 Li py - 103 -2.610218 6 Li px 105 -2.579091 6 Li pz + 102 16.319901 6 Li s 14 -13.430838 1 Li s + 98 -3.323682 6 Li s 69 3.162312 5 Li s + 127 3.165299 7 Li s 15 -3.095555 1 Li px + 17 -3.055201 1 Li pz 103 -2.798119 6 Li px + 105 -2.765625 6 Li pz 12 -2.703629 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.767341D-02 - MO Center= -1.4D-01, -5.9D-02, -1.5D-01, r^2= 2.6D+01 + Vector 56 Occ=0.000000D+00 E= 6.784628D-02 + MO Center= -1.1D-01, -3.1D-02, -1.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.368742 5 Li s 131 -9.393362 7 Li s - 69 -5.805331 5 Li s 127 5.781055 7 Li s - 53 4.104470 4 H s 33 -4.053610 2 H s - 15 -2.997988 1 Li px 17 3.010025 1 Li pz - 13 -2.085883 1 Li pz 11 2.035861 1 Li px + 131 -10.092017 7 Li s 73 9.970101 5 Li s + 127 5.806415 7 Li s 69 -5.763400 5 Li s + 33 -4.196485 2 H s 53 4.022510 4 H s + 17 3.219612 1 Li pz 15 -3.089325 1 Li px + 134 2.117916 7 Li pz 74 -2.063432 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.870000D-02 - MO Center= 9.2D-02, 1.4D+00, 1.0D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.944389D-02 + MO Center= 7.9D-02, 1.5D+00, 8.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.971285 6 Li s 14 23.707737 1 Li s - 43 -5.324726 3 H s 150 4.857640 8 H s - 103 3.806596 6 Li px 105 3.744305 6 Li pz - 17 2.834040 1 Li pz 98 -2.821801 6 Li s - 15 2.802149 1 Li px 42 2.279673 3 H s + 102 20.155759 6 Li s 14 -18.186046 1 Li s + 43 5.455812 3 H s 150 -5.016660 8 H s + 98 4.070572 6 Li s 103 -2.965537 6 Li px + 105 -2.929569 6 Li pz 53 -2.798373 4 H s + 33 -2.778395 2 H s 42 -2.333747 3 H s - Vector 58 Occ=0.000000D+00 E= 6.931618D-02 - MO Center= -4.4D-01, -8.5D-01, -3.2D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.006279D-02 + MO Center= -3.8D-01, -9.1D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -7.929528 2 H s 14 7.538133 1 Li s - 53 -7.572319 4 H s 102 -5.931513 6 Li s - 10 4.863581 1 Li s 98 2.841552 6 Li s - 13 1.874942 1 Li pz 11 1.562037 1 Li px - 12 1.296027 1 Li py 69 1.293329 5 Li s + 14 15.754105 1 Li s 102 -14.634552 6 Li s + 53 -7.498228 4 H s 33 -7.381590 2 H s + 10 3.977369 1 Li s 103 2.472034 6 Li px + 105 2.428211 6 Li pz 69 2.335134 5 Li s + 127 2.163612 7 Li s 13 2.097282 1 Li pz - Vector 59 Occ=0.000000D+00 E= 6.987489D-02 - MO Center= -2.6D-01, -1.5D+00, -3.8D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.090360D-02 + MO Center= -3.6D-01, -1.5D+00, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.990040 4 H s 73 2.589716 5 Li s - 11 -2.490552 1 Li px 131 -2.479129 7 Li s - 13 2.310424 1 Li pz 33 -1.894689 2 H s - 76 1.327619 5 Li pz 132 -1.308599 7 Li px - 127 -1.281541 7 Li s 101 1.206213 6 Li pz + 11 2.564662 1 Li px 13 -2.573782 1 Li pz + 33 2.248425 2 H s 53 -2.254543 4 H s + 131 1.721018 7 Li s 73 -1.695242 5 Li s + 127 1.595726 7 Li s 69 -1.562204 5 Li s + 132 1.226595 7 Li px 76 -1.216927 5 Li pz - Vector 60 Occ=0.000000D+00 E= 8.695638D-02 - MO Center= 2.8D-01, -6.9D-01, 2.8D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.699998D-02 + MO Center= 2.4D-01, -6.8D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.272687 1 Li s 98 -7.603915 6 Li s - 10 5.784036 1 Li s 73 -4.381765 5 Li s - 131 -4.374878 7 Li s 33 3.899413 2 H s - 53 3.881135 4 H s 127 -3.307525 7 Li s - 69 -3.276820 5 Li s 102 -2.626693 6 Li s + 14 12.834710 1 Li s 98 -7.491872 6 Li s + 10 6.195506 1 Li s 73 -4.678027 5 Li s + 131 -4.625152 7 Li s 33 3.560824 2 H s + 53 3.510805 4 H s 127 -3.432733 7 Li s + 69 -3.368817 5 Li s 102 -2.619216 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.209567D-01 - MO Center= -1.9D-01, -3.0D-01, -1.9D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.219737D-01 + MO Center= -1.9D-01, -3.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.012697 6 Li s 14 -1.749132 1 Li s - 131 1.627842 7 Li s 73 1.613741 5 Li s - 102 -1.505872 6 Li s 10 -1.462108 1 Li s - 143 -0.824232 7 Li dxz 85 -0.819150 5 Li dxz - 94 -0.812905 6 Li s 32 0.808238 2 H s + 98 2.334665 6 Li s 10 -1.959626 1 Li s + 14 -1.744760 1 Li s 73 1.567508 5 Li s + 131 1.546402 7 Li s 102 -1.408878 6 Li s + 99 -0.865034 6 Li px 101 -0.843800 6 Li pz + 85 -0.808856 5 Li dxz 143 -0.799654 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.236043D-01 - MO Center= -4.7D-01, 5.6D-02, -4.6D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.237500D-01 + MO Center= -4.9D-01, 5.7D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.619411 2 H s 52 -0.622312 4 H s - 142 -0.563073 7 Li dxy 73 0.551379 5 Li s - 87 0.549833 5 Li dyz 131 -0.533063 7 Li s - 53 0.493049 4 H s 83 -0.490890 5 Li dxx - 33 -0.480951 2 H s 146 0.481477 7 Li dzz + 131 -0.640780 7 Li s 52 -0.623297 4 H s + 32 0.599743 2 H s 73 0.582297 5 Li s + 87 0.554060 5 Li dyz 142 -0.546157 7 Li dxy + 83 -0.496220 5 Li dxx 53 0.485736 4 H s + 146 0.485731 7 Li dzz 33 -0.439150 2 H s - Vector 63 Occ=0.000000D+00 E= 1.269222D-01 - MO Center= -3.8D-01, -4.3D-01, -4.0D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.276273D-01 + MO Center= -4.4D-01, -4.1D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.030419 1 Li s 98 -3.541297 6 Li s - 14 3.104313 1 Li s 69 -2.554277 5 Li s - 127 -2.556400 7 Li s 33 1.393269 2 H s - 53 1.371424 4 H s 12 1.300989 1 Li py - 11 1.288514 1 Li px 13 1.274071 1 Li pz + 10 6.178864 1 Li s 98 -3.474603 6 Li s + 14 3.306766 1 Li s 127 -2.596816 7 Li s + 69 -2.581394 5 Li s 12 1.399112 1 Li py + 33 1.347953 2 H s 53 1.325734 4 H s + 11 1.280368 1 Li px 13 1.265703 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.358077D-01 - MO Center= 6.0D-02, -7.0D-01, 4.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.339895D-01 + MO Center= 4.7D-02, -6.9D-01, 3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.564386 2 H s 53 -3.562621 4 H s - 13 -0.936213 1 Li pz 11 0.913115 1 Li px - 52 0.743888 4 H s 32 -0.736443 2 H s - 116 0.605760 6 Li dyz 113 -0.594367 6 Li dxy - 144 -0.537540 7 Li dyy 86 0.534587 5 Li dyy + 33 3.620912 2 H s 53 -3.622052 4 H s + 13 -0.974195 1 Li pz 11 0.964720 1 Li px + 32 -0.823318 2 H s 52 0.827118 4 H s + 116 0.606069 6 Li dyz 113 -0.594695 6 Li dxy + 86 0.519392 5 Li dyy 144 -0.519592 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.650622D-01 - MO Center= -1.2D-01, -6.5D-01, -1.4D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.645753D-01 + MO Center= -1.2D-01, -6.3D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.186630 1 Li s 14 2.313226 1 Li s - 131 -2.090112 7 Li s 73 -2.032358 5 Li s - 102 1.950126 6 Li s 53 1.930353 4 H s - 33 1.900903 2 H s 69 -1.882413 5 Li s - 127 -1.872726 7 Li s 12 1.499751 1 Li py + 10 4.507492 1 Li s 14 2.569827 1 Li s + 131 -2.192405 7 Li s 73 -2.052827 5 Li s + 69 -1.941332 5 Li s 127 -1.922504 7 Li s + 53 1.901509 4 H s 102 1.844620 6 Li s + 33 1.771392 2 H s 12 1.585265 1 Li py - Vector 66 Occ=0.000000D+00 E= 1.672040D-01 - MO Center= -1.1D-01, -6.0D-01, -8.0D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.667703D-01 + MO Center= -1.2D-01, -6.1D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.048570 2 H s 53 -2.018378 4 H s - 73 -1.740194 5 Li s 131 1.688609 7 Li s - 142 0.762226 7 Li dxy 87 -0.755216 5 Li dyz - 32 0.614211 2 H s 144 -0.614857 7 Li dyy - 52 -0.610388 4 H s 123 -0.604631 7 Li s + 33 1.962161 2 H s 53 -1.865157 4 H s + 73 -1.786012 5 Li s 131 1.649268 7 Li s + 87 -0.782053 5 Li dyz 142 0.778879 7 Li dxy + 116 -0.612985 6 Li dyz 144 -0.596694 7 Li dyy + 52 -0.580017 4 H s 32 0.574592 2 H s - Vector 67 Occ=0.000000D+00 E= 1.723867D-01 - MO Center= -4.5D-01, -1.2D-02, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.719281D-01 + MO Center= -4.9D-01, -3.0D-02, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.758524 5 Li s 131 -1.740751 7 Li s - 85 -0.980932 5 Li dxz 143 0.978223 7 Li dxz - 33 -0.947396 2 H s 53 0.934178 4 H s - 84 -0.758351 5 Li dxy 145 0.761852 7 Li dyz - 17 0.658129 1 Li pz 15 -0.652427 1 Li px + 73 1.755387 5 Li s 131 -1.752946 7 Li s + 85 -0.968264 5 Li dxz 143 0.966247 7 Li dxz + 33 -0.884862 2 H s 53 0.886026 4 H s + 145 0.762174 7 Li dyz 84 -0.754439 5 Li dxy + 17 0.701074 1 Li pz 15 -0.692027 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.010298D-01 - MO Center= -2.7D-01, -7.4D-01, -2.8D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.014986D-01 + MO Center= -3.1D-01, -7.7D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.584903 2 H s 53 -2.559215 4 H s - 84 -1.003408 5 Li dxy 145 1.006945 7 Li dyz - 9 -0.967804 1 Li pz 7 0.943504 1 Li px - 69 -0.932935 5 Li s 127 0.908024 7 Li s - 73 -0.855680 5 Li s 131 0.850254 7 Li s + 33 2.670687 2 H s 53 -2.646746 4 H s + 9 -1.033945 1 Li pz 84 -1.035419 5 Li dxy + 145 1.033747 7 Li dyz 7 1.020131 1 Li px + 73 -1.015124 5 Li s 131 1.015439 7 Li s + 69 -0.904804 5 Li s 127 0.844338 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.038556D-01 - MO Center= -1.4D-01, -4.8D-01, -1.3D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.036249D-01 + MO Center= -1.3D-01, -4.8D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.993399 1 Li s 14 2.974944 1 Li s - 98 -1.338130 6 Li s 131 -1.276845 7 Li s - 73 -1.247826 5 Li s 142 -0.946972 7 Li dxy - 87 -0.935712 5 Li dyz 11 0.912712 1 Li px - 13 0.903220 1 Li pz 32 -0.758279 2 H s + 10 3.191826 1 Li s 14 2.798961 1 Li s + 131 -1.419008 7 Li s 98 -1.409266 6 Li s + 73 -1.394876 5 Li s 142 -1.003584 7 Li dxy + 87 -0.989868 5 Li dyz 11 0.907244 1 Li px + 13 0.900518 1 Li pz 32 -0.746665 2 H s - Vector 70 Occ=0.000000D+00 E= 2.107792D-01 - MO Center= 1.0D-01, -1.1D+00, 1.0D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.099043D-01 + MO Center= 1.0D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.393894 1 Li s 53 2.399284 4 H s - 127 -2.385460 7 Li s 33 2.369960 2 H s - 69 -2.376052 5 Li s 14 2.184848 1 Li s - 98 -1.478572 6 Li s 114 1.347107 6 Li dxz - 131 -1.353789 7 Li s 73 -1.330864 5 Li s + 10 3.333526 1 Li s 14 2.400060 1 Li s + 53 2.409041 4 H s 127 -2.385037 7 Li s + 69 -2.369732 5 Li s 33 2.324855 2 H s + 98 -1.508916 6 Li s 131 -1.393055 7 Li s + 114 1.361918 6 Li dxz 73 -1.336157 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.242918D-01 - MO Center= -8.7D-02, -9.9D-01, -9.8D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.237476D-01 + MO Center= -7.5D-02, -9.9D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.312779 6 Li s 102 -4.243269 6 Li s - 10 2.284220 1 Li s 69 -2.284968 5 Li s - 127 -2.260683 7 Li s 14 1.671436 1 Li s - 73 1.301138 5 Li s 131 1.262589 7 Li s - 33 -1.132059 2 H s 53 -1.076732 4 H s + 98 4.417794 6 Li s 102 -3.999080 6 Li s + 10 2.500125 1 Li s 69 -2.372685 5 Li s + 127 -2.365149 7 Li s 14 1.727136 1 Li s + 33 -1.181570 2 H s 53 -1.163928 4 H s + 73 1.137262 5 Li s 131 1.126012 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.339547D-01 - MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.6D+00 + Vector 72 Occ=0.000000D+00 E= 2.367837D-01 + MO Center= -8.6D-01, -1.3D+00, -8.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.730949 2 H s 52 -1.736374 4 H s - 53 -1.629372 4 H s 33 1.619169 2 H s - 131 1.518185 7 Li s 73 -1.502911 5 Li s - 24 1.327033 1 Li dxx 29 -1.325412 1 Li dzz - 127 -0.886828 7 Li s 69 0.842785 5 Li s + 32 1.826699 2 H s 52 -1.793645 4 H s + 73 -1.569845 5 Li s 131 1.552306 7 Li s + 33 1.519408 2 H s 53 -1.448648 4 H s + 24 1.366370 1 Li dxx 29 -1.362988 1 Li dzz + 127 -0.939453 7 Li s 69 0.913492 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.436801D-01 - MO Center= 6.1D-02, -1.1D+00, 5.7D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.447624D-01 + MO Center= 1.7D-02, -1.1D+00, 6.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.938554 1 Li s 98 -5.144072 6 Li s - 33 3.984455 2 H s 53 3.980338 4 H s - 73 -2.223134 5 Li s 131 -2.210745 7 Li s - 102 -2.096332 6 Li s 10 -2.039072 1 Li s - 32 1.771595 2 H s 52 1.759855 4 H s + 14 7.355537 1 Li s 98 -4.998926 6 Li s + 53 3.810722 4 H s 33 3.779158 2 H s + 102 -2.751758 6 Li s 131 -2.139497 7 Li s + 73 -2.087238 5 Li s 6 -1.653004 1 Li s + 10 -1.660698 1 Li s 52 1.590798 4 H s - Vector 74 Occ=0.000000D+00 E= 2.611327D-01 - MO Center= 2.9D-01, -7.2D-01, 2.6D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.590057D-01 + MO Center= 2.3D-01, -6.9D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.760997 5 Li s 127 -2.761681 7 Li s - 131 2.191148 7 Li s 73 -2.151266 5 Li s - 53 -1.849817 4 H s 33 1.778586 2 H s - 87 -1.310053 5 Li dyz 142 1.288651 7 Li dxy - 52 -1.262740 4 H s 32 1.217637 2 H s + 69 2.639305 5 Li s 127 -2.650691 7 Li s + 73 -2.005715 5 Li s 131 2.013149 7 Li s + 33 1.702417 2 H s 53 -1.704583 4 H s + 87 -1.231332 5 Li dyz 142 1.223885 7 Li dxy + 116 1.142373 6 Li dyz 113 -1.122198 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.761079D-01 - MO Center= -3.2D-01, -9.5D-01, -3.0D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.770594D-01 + MO Center= -7.6D-03, -7.9D-01, -7.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.449675 1 Li s 14 -4.459530 1 Li s - 32 -3.085893 2 H s 52 -3.050780 4 H s - 73 2.402742 5 Li s 131 2.344349 7 Li s - 33 -2.309656 2 H s 53 -2.293416 4 H s - 98 -2.058935 6 Li s 94 1.512000 6 Li s + 10 4.778966 1 Li s 32 -3.478074 2 H s + 52 -3.489805 4 H s 102 -3.126528 6 Li s + 53 -3.090782 4 H s 33 -3.075145 2 H s + 94 2.312641 6 Li s 65 1.741718 5 Li s + 123 1.733979 7 Li s 69 1.549004 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.783026D-01 - MO Center= -3.9D-01, -5.6D-01, -3.7D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.796513D-01 + MO Center= -6.7D-01, -7.3D-01, -6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.403985 1 Li s 102 -5.458206 6 Li s - 131 -2.209704 7 Li s 73 -2.148698 5 Li s - 33 -2.073370 2 H s 53 -2.052769 4 H s - 94 1.945943 6 Li s 123 1.741090 7 Li s - 65 1.716737 5 Li s 32 -1.497437 2 H s + 14 11.313746 1 Li s 102 -5.117130 6 Li s + 131 -3.168286 7 Li s 73 -3.147339 5 Li s + 98 1.468747 6 Li s 6 -1.213267 1 Li s + 94 1.160264 6 Li s 7 -1.151854 1 Li px + 9 -1.144106 1 Li pz 15 1.086158 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.087938D-01 - MO Center= -2.5D-02, -5.1D-01, -2.6D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.086847D-01 + MO Center= -6.1D-02, -5.7D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.306660 7 Li s 73 6.259132 5 Li s - 52 5.015667 4 H s 32 -4.967245 2 H s - 53 2.697191 4 H s 33 -2.650260 2 H s - 97 2.648658 6 Li pz 65 -2.626120 5 Li s - 123 2.632071 7 Li s 95 -2.496866 6 Li px + 73 6.465603 5 Li s 131 -6.428811 7 Li s + 32 -5.005369 2 H s 52 4.912728 4 H s + 33 -2.766025 2 H s 53 2.748151 4 H s + 123 2.685901 7 Li s 95 -2.644171 6 Li px + 65 -2.613870 5 Li s 97 2.447905 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.106400D-01 - MO Center= 2.3D-01, -3.4D-01, 2.4D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.092587D-01 + MO Center= 2.9D-01, -2.8D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.961509 6 Li s 14 -7.952317 1 Li s - 10 4.635797 1 Li s 94 -4.442021 6 Li s - 98 -3.585626 6 Li s 95 3.516181 6 Li px - 97 3.372083 6 Li pz 7 3.051519 1 Li px - 9 3.010699 1 Li pz 6 2.676394 1 Li s + 102 9.901580 6 Li s 14 -7.561308 1 Li s + 10 4.600319 1 Li s 94 -4.467818 6 Li s + 98 -3.668020 6 Li s 97 3.549335 6 Li pz + 95 3.476499 6 Li px 7 3.123528 1 Li px + 9 3.077865 1 Li pz 6 2.719927 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.153098D-01 - MO Center= -2.4D-01, 6.5D-01, -2.6D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.163567D-01 + MO Center= -2.3D-01, 5.8D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.375202 1 Li s 98 -2.332560 6 Li s - 69 -2.203276 5 Li s 127 -2.167319 7 Li s - 65 -1.930874 5 Li s 123 -1.864838 7 Li s - 94 -1.297139 6 Li s 6 1.275217 1 Li s - 73 1.209330 5 Li s 14 -1.180193 1 Li s + 10 5.652401 1 Li s 98 -2.474357 6 Li s + 69 -2.202726 5 Li s 127 -2.161376 7 Li s + 65 -1.978533 5 Li s 123 -1.910926 7 Li s + 14 -1.597829 1 Li s 6 1.501834 1 Li s + 94 -1.466733 6 Li s 12 1.204874 1 Li py - Vector 80 Occ=0.000000D+00 E= 3.345235D-01 - MO Center= -1.7D-01, -5.4D-01, -1.7D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.336012D-01 + MO Center= -1.7D-01, -4.9D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.842164 6 Li s 14 12.371708 1 Li s - 98 3.190887 6 Li s 26 -2.753953 1 Li dxz - 94 2.618422 6 Li s 95 -2.364571 6 Li px - 97 -2.322835 6 Li pz 7 -2.132448 1 Li px - 9 -2.104000 1 Li pz 65 -1.909373 5 Li s + 102 -12.478560 6 Li s 14 12.020644 1 Li s + 98 2.996424 6 Li s 26 -2.748643 1 Li dxz + 94 2.582490 6 Li s 95 -2.280185 6 Li px + 97 -2.251770 6 Li pz 7 -2.058269 1 Li px + 123 -2.042747 7 Li s 9 -2.022766 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.421835D-01 - MO Center= -4.5D-01, 2.0D-01, -4.7D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.424279D-01 + MO Center= -4.8D-01, 1.5D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.314249 1 Li s 102 -2.848454 6 Li s - 6 -1.710511 1 Li s 131 -1.479691 7 Li s - 73 -1.441246 5 Li s 65 -1.222303 5 Li s - 123 -1.206691 7 Li s 86 1.048774 5 Li dyy - 144 1.038084 7 Li dyy 83 0.845528 5 Li dxx + 14 6.573001 1 Li s 102 -2.711966 6 Li s + 6 -1.782805 1 Li s 73 -1.753334 5 Li s + 131 -1.554418 7 Li s 123 -1.143933 7 Li s + 65 -1.076064 5 Li s 144 0.995282 7 Li dyy + 10 -0.979008 1 Li s 86 0.975593 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.468636D-01 - MO Center= -4.4D-01, 6.2D-02, -4.4D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.468771D-01 + MO Center= -3.7D-01, 1.7D-01, -4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.553216 5 Li s 131 -8.549553 7 Li s - 65 -2.508814 5 Li s 69 -2.491700 5 Li s - 123 2.503367 7 Li s 127 2.486912 7 Li s - 17 2.082291 1 Li pz 15 -2.054871 1 Li px - 9 -1.913677 1 Li pz 7 1.895055 1 Li px + 131 -9.099200 7 Li s 73 9.030489 5 Li s + 65 -2.580830 5 Li s 123 2.577497 7 Li s + 127 2.309789 7 Li s 69 -2.296871 5 Li s + 17 2.186433 1 Li pz 15 -2.143874 1 Li px + 9 -2.065695 1 Li pz 7 2.028256 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.576055D-01 - MO Center= -4.8D-01, -1.5D-01, -4.6D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.585707D-01 + MO Center= -5.2D-01, -9.1D-03, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.450392 7 Li s 73 4.427198 5 Li s - 32 1.018074 2 H s 52 -1.022132 4 H s - 33 0.836472 2 H s 53 -0.836068 4 H s - 97 -0.802128 6 Li pz 75 -0.786937 5 Li py - 133 0.785527 7 Li py 95 0.781392 6 Li px + 73 2.992806 5 Li s 131 -2.979973 7 Li s + 130 0.686789 7 Li pz 67 -0.680698 5 Li py + 125 0.683941 7 Li py 70 -0.670190 5 Li px + 32 0.648202 2 H s 75 -0.650591 5 Li py + 133 0.647547 7 Li py 52 -0.640635 4 H s - Vector 84 Occ=0.000000D+00 E= 3.614027D-01 - MO Center= -5.3D-01, -1.9D-01, -5.1D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.617959D-01 + MO Center= -6.2D-01, -4.1D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.399899 2 H s 52 -1.385565 4 H s - 69 1.228468 5 Li s 127 -1.220949 7 Li s - 131 1.081616 7 Li s 73 -1.062707 5 Li s - 68 0.934646 5 Li pz 124 -0.934089 7 Li px - 13 0.907241 1 Li pz 28 0.908622 1 Li dyz + 127 -1.389819 7 Li s 69 1.372346 5 Li s + 32 1.280720 2 H s 52 -1.253071 4 H s + 28 1.084389 1 Li dyz 25 -1.055392 1 Li dxy + 13 1.025245 1 Li pz 11 -1.014504 1 Li px + 97 -0.864418 6 Li pz 95 0.845591 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.737113D-01 - MO Center= -1.3D-01, -7.2D-01, -1.4D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.733220D-01 + MO Center= -1.5D-01, -6.4D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.573951 1 Li s 102 -2.468829 6 Li s - 94 -1.606851 6 Li s 98 -1.503875 6 Li s - 32 1.488032 2 H s 52 1.470015 4 H s - 6 1.320586 1 Li s 10 1.186181 1 Li s - 65 1.099515 5 Li s 123 1.096760 7 Li s + 102 2.453273 6 Li s 14 -1.984927 1 Li s + 32 -1.419987 2 H s 52 -1.393670 4 H s + 6 -1.379061 1 Li s 98 1.373113 6 Li s + 10 -1.334988 1 Li s 94 1.249788 6 Li s + 65 -1.100780 5 Li s 123 -1.096557 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.799682D-01 - MO Center= -4.9D-01, -8.9D-01, -5.3D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.781368D-01 + MO Center= 2.2D-01, -5.7D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.194510 1 Li s 10 -5.430494 1 Li s - 131 -3.935086 7 Li s 73 -3.699703 5 Li s - 6 -3.350144 1 Li s 102 -2.865521 6 Li s - 127 2.696978 7 Li s 69 2.597034 5 Li s - 94 -2.008165 6 Li s 112 1.823728 6 Li dxx + 131 1.321844 7 Li s 33 1.281490 2 H s + 53 -1.246117 4 H s 73 -1.179237 5 Li s + 126 1.114262 7 Li pz 9 1.097902 1 Li pz + 66 -1.097502 5 Li px 7 -1.034687 1 Li px + 28 0.867449 1 Li dyz 25 -0.848028 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.802020D-01 - MO Center= 1.9D-01, -5.9D-01, 2.3D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.808772D-01 + MO Center= -5.0D-01, -7.7D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.542036 5 Li s 53 1.528957 4 H s - 33 -1.237282 2 H s 7 1.181010 1 Li px - 66 1.134313 5 Li px 126 -1.103487 7 Li pz - 14 -1.052771 1 Li s 9 -0.948106 1 Li pz - 117 -0.869494 6 Li dzz 25 0.837285 1 Li dxy + 14 11.415197 1 Li s 10 -5.281766 1 Li s + 73 -3.784889 5 Li s 131 -3.766103 7 Li s + 6 -3.186806 1 Li s 102 -3.175111 6 Li s + 69 2.622044 5 Li s 127 2.614201 7 Li s + 94 -1.984686 6 Li s 117 1.783579 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.902572D-01 - MO Center= -1.7D-01, -1.1D+00, -1.5D-01, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 3.914611D-01 + MO Center= -2.3D-01, -9.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.008571 6 Li s 10 -1.747078 1 Li s - 94 1.625358 6 Li s 102 -1.561940 6 Li s - 6 -1.421940 1 Li s 11 -1.046704 1 Li px - 13 -1.031677 1 Li pz 32 -0.986607 2 H s - 26 -0.974366 1 Li dxz 52 -0.957565 4 H s + 98 2.479871 6 Li s 102 -2.340437 6 Li s + 73 2.007863 5 Li s 94 1.992704 6 Li s + 131 1.973259 7 Li s 14 -1.675802 1 Li s + 10 -1.589713 1 Li s 11 -1.092201 1 Li px + 13 -1.087019 1 Li pz 6 -1.078555 1 Li s - Vector 89 Occ=0.000000D+00 E= 3.949746D-01 - MO Center= -4.3D-02, 1.2D+00, -5.2D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.963089D-01 + MO Center= -1.6D-02, 6.4D-01, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.335612 1 Li s 73 -5.684001 5 Li s - 131 -5.695907 7 Li s 6 -1.646991 1 Li s - 10 -1.589179 1 Li s 16 1.476073 1 Li py - 26 -1.416207 1 Li dxz 102 1.201542 6 Li s - 94 -1.082793 6 Li s 43 1.039597 3 H s + 14 11.017237 1 Li s 73 -5.339691 5 Li s + 131 -5.352335 7 Li s 10 -2.382817 1 Li s + 6 -2.173945 1 Li s 26 -1.779305 1 Li dxz + 16 1.390292 1 Li py 7 -1.044225 1 Li px + 9 -1.044531 1 Li pz 112 1.033012 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.118902D-01 - MO Center= 1.6D-01, -6.3D-01, 1.2D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.105071D-01 + MO Center= 7.2D-02, -5.8D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.906688 2 H s 52 -2.900845 4 H s - 97 -2.594333 6 Li pz 95 2.576770 6 Li px - 66 -1.281994 5 Li px 126 1.255889 7 Li pz - 73 1.208694 5 Li s 131 -1.205666 7 Li s - 112 -1.184862 6 Li dxx 117 1.169260 6 Li dzz + 32 2.630651 2 H s 52 -2.631888 4 H s + 97 -2.460039 6 Li pz 95 2.408197 6 Li px + 66 -1.510814 5 Li px 126 1.512262 7 Li pz + 7 -1.305576 1 Li px 9 1.307863 1 Li pz + 73 1.282614 5 Li s 131 -1.261086 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.176211D-01 - MO Center= 7.3D-01, -1.4D+00, 7.2D-01, r^2= 8.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.164966D-01 + MO Center= 5.9D-01, -1.2D+00, 5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.003416 6 Li s 96 -1.578733 6 Li py - 97 -1.548835 6 Li pz 52 -1.533060 4 H s - 95 -1.500398 6 Li px 32 -1.468538 2 H s - 26 -1.434655 1 Li dxz 6 -1.259279 1 Li s - 114 1.125123 6 Li dxz 92 1.109706 6 Li py + 102 1.962116 6 Li s 26 -1.633231 1 Li dxz + 96 -1.527507 6 Li py 6 -1.457297 1 Li s + 97 -1.299900 6 Li pz 95 -1.292534 6 Li px + 14 -1.170938 1 Li s 32 -1.134779 2 H s + 52 -1.132561 4 H s 114 1.082751 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.252854D-01 - MO Center= -6.1D-01, -5.5D-01, -5.8D-01, r^2= 1.2D+01 + Vector 92 Occ=0.000000D+00 E= 4.266343D-01 + MO Center= -4.0D-01, -4.7D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.544973 1 Li s 73 -3.251246 5 Li s - 131 -3.254539 7 Li s 26 2.653363 1 Li dxz - 8 -2.327232 1 Li py 32 -2.278315 2 H s - 52 -2.280523 4 H s 126 -1.579982 7 Li pz - 146 1.525857 7 Li dzz 66 -1.511600 5 Li px + 14 7.253373 1 Li s 52 -3.157599 4 H s + 131 -3.172435 7 Li s 73 -3.141471 5 Li s + 32 -3.032386 2 H s 26 2.059572 1 Li dxz + 8 -2.023920 1 Li py 146 1.713372 7 Li dzz + 126 -1.644073 7 Li pz 83 1.577000 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.281661D-01 - MO Center= -2.7D-01, -1.2D+00, -3.6D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.284965D-01 + MO Center= -1.2D-01, -1.4D+00, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.626435 6 Li px 97 2.536433 6 Li pz - 112 -2.411281 6 Li dxx 7 2.363717 1 Li px - 117 -2.364326 6 Li dzz 32 2.212755 2 H s - 9 2.116216 1 Li pz 24 2.099045 1 Li dxx - 52 2.107437 4 H s 29 2.033627 1 Li dzz + 7 3.467200 1 Li px 95 2.993744 6 Li px + 14 2.915902 1 Li s 97 2.434627 6 Li pz + 112 -2.313907 6 Li dxx 24 2.115472 1 Li dxx + 114 -2.104691 6 Li dxz 117 -2.042247 6 Li dzz + 26 1.859530 1 Li dxz 32 1.712221 2 H s - Vector 94 Occ=0.000000D+00 E= 4.317652D-01 - MO Center= -3.6D-01, -2.1D-01, -2.6D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.289158D-01 + MO Center= -5.1D-01, -3.9D-01, -4.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.745546 1 Li pz 7 3.528596 1 Li px - 146 2.181285 7 Li dzz 83 -2.120235 5 Li dxx - 28 -2.061609 1 Li dyz 25 2.036645 1 Li dxy - 33 -1.991556 2 H s 126 -1.988293 7 Li pz - 66 1.929521 5 Li px 53 1.914552 4 H s + 9 4.178642 1 Li pz 7 -2.747737 1 Li px + 33 2.243596 2 H s 52 2.015018 4 H s + 146 -1.980305 7 Li dzz 25 -1.944890 1 Li dxy + 28 1.917528 1 Li dyz 83 1.865264 5 Li dxx + 125 1.843663 7 Li py 13 -1.700469 1 Li pz - Vector 95 Occ=0.000000D+00 E= 4.641479D-01 - MO Center= 7.1D-02, -6.9D-01, 7.6D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.627998D-01 + MO Center= 5.4D-02, -5.6D-01, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.193800 2 H s 52 -4.182823 4 H s - 33 -2.398373 2 H s 53 2.397292 4 H s - 131 -1.943217 7 Li s 73 1.920652 5 Li s - 127 1.330021 7 Li s 69 -1.317250 5 Li s - 9 -0.989034 1 Li pz 31 -0.993504 2 H s + 32 4.138017 2 H s 52 -4.116481 4 H s + 33 -2.437820 2 H s 53 2.425466 4 H s + 73 2.018875 5 Li s 131 -2.022320 7 Li s + 127 1.382013 7 Li s 69 -1.372940 5 Li s + 31 -0.981283 2 H s 51 0.977739 4 H s - Vector 96 Occ=0.000000D+00 E= 4.777212D-01 - MO Center= -2.5D-01, -9.7D-02, -2.5D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.777564D-01 + MO Center= -2.5D-01, -1.1D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.941052 4 H s 32 2.918269 2 H s - 24 -2.782403 1 Li dxx 29 -2.768276 1 Li dzz - 7 -2.545586 1 Li px 9 -2.521334 1 Li pz - 33 -2.110265 2 H s 53 -2.118935 4 H s - 6 2.049153 1 Li s 114 1.819213 6 Li dxz + 32 -2.947174 2 H s 52 -2.959849 4 H s + 24 2.796236 1 Li dxx 29 2.778931 1 Li dzz + 7 2.507182 1 Li px 9 2.472710 1 Li pz + 6 -2.071841 1 Li s 33 1.983084 2 H s + 53 1.974090 4 H s 114 -1.801041 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.095129D-01 - MO Center= 1.7D-01, 4.2D-01, 1.7D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.105692D-01 + MO Center= 1.8D-01, 5.3D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.145387 6 Li s 14 -3.546685 1 Li s - 53 2.695449 4 H s 33 2.676866 2 H s - 10 2.536371 1 Li s 32 -2.537899 2 H s - 52 -2.524144 4 H s 98 -2.174609 6 Li s - 42 -2.138488 3 H s 149 2.002098 8 H s + 102 4.448661 6 Li s 14 -3.678718 1 Li s + 10 2.676932 1 Li s 53 2.654617 4 H s + 33 2.635070 2 H s 32 -2.423991 2 H s + 52 -2.434159 4 H s 42 -2.249227 3 H s + 98 -2.165405 6 Li s 149 2.125778 8 H s + + Vector 98 Occ=0.000000D+00 E= 5.185211D-01 + MO Center= 2.0D-01, 1.2D+00, 1.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.045735 7 Li s 73 2.019262 5 Li s + 7 1.700283 1 Li px 9 -1.653872 1 Li pz + 68 -1.458990 5 Li pz 124 1.420257 7 Li px + 25 1.174292 1 Li dxy 28 -1.165483 1 Li dyz + 66 1.167669 5 Li px 126 -1.144916 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.323472D-01 + MO Center= 1.9D-01, 9.4D-01, 2.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.063104 6 Li s 14 -5.973348 1 Li s + 95 2.444931 6 Li px 97 2.422476 6 Li pz + 112 -1.987337 6 Li dxx 117 -1.973736 6 Li dzz + 149 1.881020 8 H s 9 1.814816 1 Li pz + 43 1.792824 3 H s 7 1.773198 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.566300D-01 + MO Center= -5.2D-01, -1.1D+00, -6.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.135735 4 H s 7 2.104991 1 Li px + 9 -2.001623 1 Li pz 33 1.889507 2 H s + 65 -1.807088 5 Li s 52 1.776014 4 H s + 32 -1.681504 2 H s 123 1.683993 7 Li s + 131 1.386689 7 Li s 73 -1.378365 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.583309D-01 + MO Center= -1.5D-01, 5.6D-01, -4.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.350991 1 Li s 102 -6.481081 6 Li s + 98 -4.426069 6 Li s 33 3.191441 2 H s + 53 3.027889 4 H s 43 -2.896592 3 H s + 42 2.830767 3 H s 150 2.736248 8 H s + 10 2.462123 1 Li s 6 2.430678 1 Li s + + Vector 102 Occ=0.000000D+00 E= 6.197488D-01 + MO Center= -7.5D-02, -2.9D-01, -7.3D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.292505 6 Li s 14 3.273798 1 Li s + 6 2.791946 1 Li s 131 -2.408365 7 Li s + 29 -2.371332 1 Li dzz 73 -2.372964 5 Li s + 24 -2.356731 1 Li dxx 8 -2.310141 1 Li py + 27 -2.150833 1 Li dyy 68 1.863409 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.460699D-01 + MO Center= 3.7D-01, -9.9D-01, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.720260 4 H s 32 3.499626 2 H s + 65 1.141298 5 Li s 97 -1.104291 6 Li pz + 123 -0.993763 7 Li s 95 0.926033 6 Li px + 33 -0.804909 2 H s 117 0.804744 6 Li dzz + 53 0.798983 4 H s 112 -0.788504 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.497152D-01 + MO Center= 7.8D-02, -9.1D-01, 2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.114945 6 Li s 14 2.491117 1 Li s + 10 2.077504 1 Li s 32 -1.947097 2 H s + 98 -1.564243 6 Li s 52 -1.470776 4 H s + 102 -1.417268 6 Li s 123 1.261160 7 Li s + 95 -1.197818 6 Li px 7 -1.184242 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.766437D-01 + MO Center= -1.5D-01, -1.2D+00, -1.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.456037 1 Li pz 7 2.413534 1 Li px + 29 -1.423198 1 Li dzz 24 1.397266 1 Li dxx + 32 1.388421 2 H s 52 -1.368081 4 H s + 65 -1.132218 5 Li s 123 1.115823 7 Li s + 25 1.066053 1 Li dxy 28 -1.070680 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.063628D-01 + MO Center= 1.2D-01, 3.7D-01, 5.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.001717 1 Li s 52 1.687348 4 H s + 32 1.642747 2 H s 102 -1.433269 6 Li s + 65 -1.133306 5 Li s 7 -1.120599 1 Li px + 123 -1.089208 7 Li s 10 -1.080835 1 Li s + 9 -1.061959 1 Li pz 98 1.001881 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.092213D-01 + MO Center= 1.6D-01, -8.7D-02, 2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.117183 7 Li s 65 1.068447 5 Li s + 73 -0.686120 5 Li s 131 0.673491 7 Li s + 112 0.647885 6 Li dxx 117 -0.649656 6 Li dzz + 69 0.627370 5 Li s 127 -0.627055 7 Li s + 9 -0.618782 1 Li pz 37 -0.599561 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.186689D-01 + MO Center= 1.9D-01, 1.6D+00, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.462914 4 H s 32 1.431846 2 H s + 65 -1.392369 5 Li s 123 -1.384960 7 Li s + 98 1.351135 6 Li s 10 -0.813223 1 Li s + 53 -0.786287 4 H s 14 -0.781194 1 Li s + 33 -0.782411 2 H s 73 0.721937 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.322190D-01 + MO Center= 2.4D-01, 1.9D+00, 2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.282383 4 H s 32 1.252628 2 H s + 49 -0.750390 3 H pz 47 0.741896 3 H px + 156 0.729376 8 H pz 154 -0.721378 8 H px + 65 0.707766 5 Li s 123 -0.689060 7 Li s + 87 -0.539498 5 Li dyz 142 0.528228 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.428174D-01 + MO Center= 2.3D-01, 1.5D+00, 2.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.780908 6 Li s 32 -1.386866 2 H s + 52 -1.373019 4 H s 155 1.004133 8 H py + 48 -0.938535 3 H py 95 -0.883934 6 Li px + 102 -0.874765 6 Li s 97 -0.856822 6 Li pz + 10 -0.711992 1 Li s 98 0.694945 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.851895D-01 + MO Center= 1.7D-01, -7.4D-02, 1.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.953052 6 Li s 33 1.207224 2 H s + 53 1.205341 4 H s 102 1.102305 6 Li s + 115 -1.057456 6 Li dyy 65 -0.917352 5 Li s + 123 -0.916835 7 Li s 32 -0.861057 2 H s + 52 -0.836842 4 H s 69 -0.774137 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.081491D+00 + MO Center= -4.6D-01, 1.5D-01, -5.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.656254 5 Li dxy 81 -0.659384 5 Li dyz + 136 0.652054 7 Li dxy 139 0.632575 7 Li dyz + 77 0.608804 5 Li dxx 140 -0.594103 7 Li dzz + 87 0.360879 5 Li dyz 52 0.356853 4 H s + 142 -0.356211 7 Li dxy 32 -0.350779 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.092670D+00 + MO Center= -5.1D-01, 1.5D-01, -4.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.041908 1 Li s 78 -1.066142 5 Li dxy + 139 -1.060150 7 Li dyz 10 0.985521 1 Li s + 73 -0.836822 5 Li s 131 -0.835157 7 Li s + 69 -0.591995 5 Li s 127 -0.590159 7 Li s + 84 0.569491 5 Li dxy 145 0.565882 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.096447D+00 + MO Center= -1.3D-01, 1.7D-01, -8.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.057356 5 Li dxz 137 -0.855006 7 Li dxz + 53 -0.837515 4 H s 78 0.819225 5 Li dxy + 65 0.781467 5 Li s 139 -0.779059 7 Li dyz + 33 0.769407 2 H s 123 -0.680921 7 Li s + 85 -0.541531 5 Li dxz 52 -0.534287 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.096988D+00 + MO Center= -8.4D-01, 1.5D-01, -7.1D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.021447 6 Li s 137 0.968974 7 Li dxz + 79 0.739147 5 Li dxz 102 -0.636918 6 Li s + 138 -0.617971 7 Li dyy 10 -0.609957 1 Li s + 143 -0.519115 7 Li dxz 80 -0.513320 5 Li dyy + 123 0.501095 7 Li s 136 -0.480607 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.129426D+00 + MO Center= -4.1D-01, 4.5D-02, -4.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.112226 4 H s 32 1.096273 2 H s + 53 -0.873569 4 H s 33 0.837168 2 H s + 97 -0.840606 6 Li pz 95 0.819417 6 Li px + 82 0.714763 5 Li dzz 135 -0.700296 7 Li dxx + 86 0.600830 5 Li dyy 144 -0.593318 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.133416D+00 + MO Center= -2.3D-01, -3.1D-01, -5.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.826845 1 Li s 10 3.040369 1 Li s + 98 -2.396026 6 Li s 65 -1.823416 5 Li s + 27 -1.500162 1 Li dyy 123 -1.439730 7 Li s + 69 -1.334798 5 Li s 127 -1.166889 7 Li s + 29 -1.066018 1 Li dzz 24 -1.022733 1 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.135593D+00 + MO Center= -6.3D-01, -2.5D-01, -2.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.684610 7 Li s 65 -2.424511 5 Li s + 73 1.449714 5 Li s 131 -1.421543 7 Li s + 127 1.212182 7 Li s 69 -1.035872 5 Li s + 9 -0.979995 1 Li pz 7 0.909634 1 Li px + 145 0.880205 7 Li dyz 139 -0.850901 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.142242D+00 + MO Center= 8.9D-02, -5.8D-01, 1.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.466407 1 Li s 33 -1.909791 2 H s + 53 -1.912519 4 H s 102 -1.677217 6 Li s + 6 1.535722 1 Li s 94 1.453374 6 Li s + 131 1.223772 7 Li s 73 1.183818 5 Li s + 98 1.138974 6 Li s 32 -0.908562 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.146534D+00 + MO Center= -2.9D-01, -5.2D-01, -2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.543267 6 Li s 123 1.698315 7 Li s + 65 1.670933 5 Li s 115 -1.388415 6 Li dyy + 10 -1.291131 1 Li s 117 -1.046156 6 Li dzz + 112 -1.034553 6 Li dxx 135 -0.889056 7 Li dxx + 82 -0.875072 5 Li dzz 146 -0.787138 7 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.147761D+00 + MO Center= 3.5D-03, -4.4D-01, -4.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.213843 5 Li s 123 -1.175647 7 Li s + 53 -1.101876 4 H s 33 1.090378 2 H s + 83 -0.747501 5 Li dxx 146 0.736293 7 Li dzz + 131 0.646863 7 Li s 73 -0.641371 5 Li s + 81 0.637658 5 Li dyz 136 -0.636367 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.162699D+00 + MO Center= 4.1D-01, -1.3D+00, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.722206 1 Li s 94 1.587375 6 Li s + 108 1.214278 6 Li dxz 14 -0.968181 1 Li s + 114 -0.848603 6 Li dxz 98 0.802672 6 Li s + 107 0.768161 6 Li dxy 112 -0.768850 6 Li dxx + 24 -0.755533 1 Li dxx 29 -0.748634 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.171618D+00 + MO Center= -5.4D-01, -1.3D+00, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.868753 6 Li s 98 -0.969835 6 Li s + 19 -0.913397 1 Li dxy 22 -0.901168 1 Li dyz + 123 -0.793939 7 Li s 65 -0.786818 5 Li s + 112 -0.732800 6 Li dxx 25 0.725638 1 Li dxy + 117 -0.720182 6 Li dzz 28 0.712351 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.186537D+00 + MO Center= 7.8D-01, -1.4D+00, 7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.309174 6 Li dyz 107 1.274619 6 Li dxy + 123 1.134898 7 Li s 65 -1.121910 5 Li s + 33 1.041805 2 H s 53 -1.026800 4 H s + 73 -0.954932 5 Li s 131 0.954481 7 Li s + 69 0.750857 5 Li s 116 0.747646 6 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.197349D+00 + MO Center= 1.9D-01, -1.2D+00, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.685020 6 Li s 6 -4.012935 1 Li s + 123 -2.103798 7 Li s 65 -2.083843 5 Li s + 98 2.032562 6 Li s 102 -1.746508 6 Li s + 115 -1.489490 6 Li dyy 114 1.443438 6 Li dxz + 26 -1.430890 1 Li dxz 27 1.434806 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.204109D+00 + MO Center= -3.0D-01, -1.3D+00, -3.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.627833 1 Li s 98 0.993714 6 Li s + 32 0.924640 2 H s 52 0.924078 4 H s + 19 -0.908870 1 Li dxy 33 -0.900580 2 H s + 53 -0.903541 4 H s 22 -0.885183 1 Li dyz + 102 -0.752710 6 Li s 107 0.729303 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.213542D+00 + MO Center= -7.3D-01, -1.3D+00, -7.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.816719 5 Li s 123 -1.816123 7 Li s + 33 1.190547 2 H s 53 -1.181682 4 H s + 32 -1.120367 2 H s 52 1.113398 4 H s + 73 -0.987767 5 Li s 131 0.982060 7 Li s + 22 -0.818098 1 Li dyz 28 0.797124 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.250230D+00 + MO Center= -6.8D-01, -1.1D+00, -6.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.973263 6 Li s 6 -2.094609 1 Li s + 10 -1.796861 1 Li s 20 1.555495 1 Li dxz + 69 1.196561 5 Li s 127 1.199973 7 Li s + 112 -1.143765 6 Li dxx 115 -1.132014 6 Li dyy + 117 -1.136839 6 Li dzz 26 -1.082057 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.290077D+00 + MO Center= -8.8D-01, -1.1D+00, -8.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.005331 7 Li s 65 1.965810 5 Li s + 28 1.452509 1 Li dyz 25 -1.430383 1 Li dxy + 9 1.277182 1 Li pz 7 -1.241070 1 Li px + 22 -1.183945 1 Li dyz 19 1.165410 1 Li dxy + 29 0.728079 1 Li dzz 73 -0.723394 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.318939D+00 + MO Center= 2.6D-01, 2.2D+00, 2.6D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.080279 3 H s 148 -6.072683 8 H s + 47 2.640050 3 H px 49 2.631341 3 H pz + 154 2.633876 8 H px 156 2.624901 8 H pz + 65 -1.550982 5 Li s 123 -1.529066 7 Li s + 102 -1.302856 6 Li s 14 1.247631 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.350682D+00 + MO Center= 2.7D-01, -3.6D-01, 2.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.556860 8 H s 41 2.488056 3 H s + 14 1.925746 1 Li s 102 -1.367827 6 Li s + 98 -1.127909 6 Li s 47 1.121827 3 H px + 49 1.116908 3 H pz 154 1.102496 8 H px + 156 1.100078 8 H pz 6 -0.926532 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.410375D+00 + MO Center= 3.6D-01, -1.1D+00, 3.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.774870 5 Li s 123 -3.687576 7 Li s + 83 -1.466672 5 Li dxx 146 1.444804 7 Li dzz + 86 -1.365069 5 Li dyy 144 1.337078 7 Li dyy + 88 -1.286344 5 Li dzz 141 1.258681 7 Li dxx + 80 -0.871331 5 Li dyy 138 0.857164 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450301D+00 + MO Center= -4.5D-01, -1.6D-01, -4.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.219062 5 Li s 123 14.017568 7 Li s + 6 8.718125 1 Li s 94 5.722721 6 Li s + 88 -4.852387 5 Li dzz 141 -4.783300 7 Li dxx + 83 -4.748926 5 Li dxx 86 -4.750945 5 Li dyy + 144 -4.684405 7 Li dyy 146 -4.693498 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.460966D+00 + MO Center= -5.2D-01, 1.7D-01, -4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.694048 7 Li s 65 15.532110 5 Li s + 141 5.205109 7 Li dxx 88 -5.151637 5 Li dzz + 144 5.162324 7 Li dyy 86 -5.111159 5 Li dyy + 146 5.107470 7 Li dzz 83 -5.051468 5 Li dxx + 140 2.728679 7 Li dzz 77 -2.702197 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.526837D+00 + MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.742092 6 Li s 6 10.112833 1 Li s + 123 -7.387647 7 Li s 65 -7.339942 5 Li s + 112 -6.496667 6 Li dxx 117 -6.491535 6 Li dzz + 115 -6.157019 6 Li dyy 27 -3.662955 1 Li dyy + 29 -3.439704 1 Li dzz 24 -3.421948 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.567868D+00 + MO Center= -3.6D-01, -1.3D+00, -3.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.016526 1 Li s 94 -11.798307 6 Li s + 24 -6.913048 1 Li dxx 29 -6.904798 1 Li dzz + 27 -6.342681 1 Li dyy 112 4.680463 6 Li dxx + 117 4.657743 6 Li dzz 115 3.957162 6 Li dyy + 123 -3.733015 7 Li s 65 -3.681166 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239767D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.620138 1 Li s 131 -1.871156 7 Li s + 73 -1.860304 5 Li s 148 1.757883 8 H s + 41 1.219571 3 H s 147 -1.186637 8 H s + 42 -1.163310 3 H s 149 -1.155646 8 H s + 40 -1.056838 3 H s 43 0.760504 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.344514D+00 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.275722 6 Li s 41 3.683097 3 H s + 148 -3.483468 8 H s 14 -3.378441 1 Li s + 42 -2.213515 3 H s 149 2.021320 8 H s + 43 1.771270 3 H s 150 -1.611412 8 H s + 40 -1.139303 3 H s 147 1.010258 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.359740D+00 + MO Center= 1.8D-01, -1.1D+00, 1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.836787 4 H s 32 2.809667 2 H s + 33 -1.976615 2 H s 53 -1.984801 4 H s + 51 -1.959274 4 H s 31 -1.943365 2 H s + 98 1.544366 6 Li s 50 1.150627 4 H s + 30 1.141341 2 H s 14 -0.988610 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.381603D+00 + MO Center= 1.8D-01, -1.3D+00, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.029915 2 H s 52 -3.008618 4 H s + 31 -2.002122 2 H s 51 1.985278 4 H s + 33 -1.523006 2 H s 53 1.502292 4 H s + 30 1.172103 2 H s 50 -1.162208 4 H s + 97 -0.599023 6 Li pz 95 0.591693 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.222474D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.677390 1 Li s 148 0.620247 8 H s + 41 0.588877 3 H s 44 0.521287 3 H px + 46 0.519367 3 H pz 151 -0.520726 8 H px + 153 -0.519479 8 H pz 123 -0.430158 7 Li s + 42 -0.425066 3 H s 65 -0.425145 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.545661D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.604006 8 H px 153 -0.606193 8 H pz + 44 0.580130 3 H px 46 -0.582545 3 H pz + 65 -0.500669 5 Li s 123 0.494306 7 Li s + 131 0.421576 7 Li s 73 -0.415510 5 Li s + 69 0.398094 5 Li s 127 -0.399973 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.567569D+00 + MO Center= 3.4D-01, 2.8D+00, 3.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.896412 7 Li s 65 0.879327 5 Li s + 152 0.861153 8 H py 45 0.807315 3 H py + 102 0.546837 6 Li s 6 -0.517364 1 Li s + 155 -0.438034 8 H py 48 -0.423621 3 H py + 27 0.395130 1 Li dyy 98 -0.361594 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.734171D+00 + MO Center= 1.8D-01, -1.2D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.104090 2 H s 52 -1.107794 4 H s + 35 -0.789015 2 H py 55 0.791719 4 H py + 38 0.540721 2 H py 58 -0.542507 4 H py + 56 0.372354 4 H pz 34 -0.362418 2 H px + 97 -0.345040 6 Li pz 95 0.335997 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.753682D+00 + MO Center= 1.7D-01, -1.2D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.880937 2 H s 52 0.879079 4 H s + 94 -0.817194 6 Li s 35 -0.790157 2 H py + 55 -0.781879 4 H py 38 0.547781 2 H py + 58 0.542011 4 H py 10 -0.484244 1 Li s + 95 0.453894 6 Li px 97 0.443190 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.804694D+00 + MO Center= -7.8D-02, -1.2D+00, 3.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506274 1 Li s 14 -1.221712 1 Li s + 36 -0.923487 2 H pz 102 0.834620 6 Li s + 32 -0.821800 2 H s 54 -0.739350 4 H px + 39 0.692919 2 H pz 65 0.688415 5 Li s + 52 -0.655168 4 H s 123 0.645769 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.807936D+00 + MO Center= 3.7D-01, -1.2D+00, -6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.963805 4 H px 52 0.852849 4 H s + 36 -0.783314 2 H pz 7 -0.758996 1 Li px + 57 -0.722838 4 H px 32 -0.700122 2 H s + 9 0.645001 1 Li pz 39 0.586835 2 H pz + 29 0.376907 1 Li dzz 24 -0.367355 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.823743D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.648985 3 H px 46 -0.650390 3 H pz + 151 -0.628216 8 H px 153 0.629671 8 H pz + 47 -0.476247 3 H px 49 0.477367 3 H pz + 154 0.462731 8 H px 156 -0.463707 8 H pz + 52 0.285846 4 H s 32 -0.282391 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.837256D+00 + MO Center= 3.1D-01, 2.9D+00, 3.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.932057 3 H py 152 -0.886414 8 H py + 48 -0.698744 3 H py 155 0.665626 8 H py + 65 0.604772 5 Li s 98 0.590635 6 Li s + 123 0.591366 7 Li s 10 -0.453711 1 Li s + 94 -0.400126 6 Li s 102 -0.392807 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.952985D+00 + MO Center= 3.3D-01, -1.2D+00, 4.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.682874 6 Li s 56 0.857015 4 H pz + 34 0.751726 2 H px 59 -0.748803 4 H pz + 37 -0.655114 2 H px 65 -0.633699 5 Li s + 14 0.534758 1 Li s 123 -0.522001 7 Li s + 98 -0.501603 6 Li s 115 -0.423507 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.957681D+00 + MO Center= 1.6D-02, -1.2D+00, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.933741 7 Li s 34 0.882507 2 H px + 65 0.857079 5 Li s 37 -0.788896 2 H px + 56 -0.779913 4 H pz 59 0.698279 4 H pz + 35 -0.418049 2 H py 55 0.382850 4 H py + 38 0.375235 2 H py 58 -0.343671 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.289902D+00 + MO Center= -2.6D-01, -4.4D-01, -2.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.705627 5 Li s 123 2.683755 7 Li s + 94 2.234491 6 Li s 6 -1.949780 1 Li s + 60 -0.923635 5 Li s 118 -0.916692 7 Li s + 89 -0.732200 6 Li s 61 0.719417 5 Li s + 119 0.714347 7 Li s 88 -0.694767 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.314624D+00 + MO Center= -4.9D-01, 1.3D-01, -4.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.334024 5 Li s 123 -3.340699 7 Li s + 60 -1.140047 5 Li s 118 1.142042 7 Li s + 73 0.946120 5 Li s 131 -0.947812 7 Li s + 61 0.886117 5 Li s 88 -0.887775 5 Li dzz + 119 -0.887595 7 Li s 141 0.889509 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.354025D+00 + MO Center= -6.3D-01, -9.5D-01, -6.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.377792 1 Li s 123 1.642119 7 Li s + 65 1.622262 5 Li s 14 1.244753 1 Li s + 1 -1.223597 1 Li s 94 -1.170682 6 Li s + 2 0.990812 1 Li s 10 -0.855694 1 Li s + 27 -0.853769 1 Li dyy 24 -0.818610 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.391267D+00 + MO Center= 4.3D-01, -1.4D+00, 4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.486497 6 Li s 6 2.501036 1 Li s + 89 -1.326655 6 Li s 90 1.087549 6 Li s + 112 -0.913933 6 Li dxx 115 -0.916267 6 Li dyy + 117 -0.914273 6 Li dzz 106 -0.866412 6 Li dxx + 111 -0.866449 6 Li dzz 1 -0.829996 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.035438D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.716629 8 H s 41 1.689240 3 H s + 102 -1.314035 6 Li s 14 1.174944 1 Li s + 47 0.971038 3 H px 49 0.967653 3 H pz + 154 0.966292 8 H px 156 0.963235 8 H pz + 44 -0.835940 3 H px 46 -0.833068 3 H pz alpha - beta orbital overlaps @@ -96697,98 +151550,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.700 0.913 0.742 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.710 0.913 0.743 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 19 18 21 19 - overlap 0.891 0.870 0.734 0.957 0.939 0.899 0.502 0.795 0.632 0.760 + overlap 0.888 0.869 0.734 0.963 0.937 0.894 0.513 0.805 0.631 0.756 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 22 23 26 27 25 28 30 29 - overlap 0.597 0.651 0.878 0.713 0.700 0.769 0.548 0.791 0.843 0.945 + beta 21 25 22 23 26 27 24 28 30 29 + overlap 0.607 0.657 0.905 0.675 0.711 0.777 0.508 0.800 0.828 0.950 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 35 40 37 39 - overlap 0.923 0.955 0.897 0.945 0.706 0.929 0.613 0.702 0.965 0.837 + beta 31 32 33 34 35 36 35 37 38 39 + overlap 0.930 0.944 0.895 0.946 0.658 0.921 0.666 0.736 0.946 0.808 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 44 45 47 46 48 49 51 - overlap 0.977 0.786 0.947 0.724 0.878 0.864 0.590 0.690 0.804 0.959 + beta 41 43 42 44 45 47 46 48 51 49 + overlap 0.973 0.789 0.948 0.710 0.739 0.810 0.578 0.671 0.969 0.775 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 59 58 56 57 60 - overlap 0.626 0.904 0.680 0.879 0.909 0.731 0.900 0.736 0.968 0.933 + beta 53 50 52 54 55 56 58 59 57 60 + overlap 0.664 0.920 0.725 0.889 0.900 0.735 0.788 0.740 0.829 0.931 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.941 0.982 0.930 0.979 0.986 0.989 0.974 0.978 0.804 0.838 + beta 61 62 63 64 66 65 67 69 68 70 + overlap 0.917 0.984 0.908 0.979 0.979 0.983 0.975 0.747 0.927 0.825 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 79 77 78 80 - overlap 0.954 0.992 0.986 0.994 0.686 0.713 0.825 0.969 0.873 0.833 + beta 71 72 73 74 75 76 79 78 77 80 + overlap 0.954 0.992 0.987 0.994 0.897 0.915 0.806 0.852 0.964 0.838 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 84 87 88 86 89 90 - overlap 0.803 0.826 0.665 0.948 0.775 0.928 0.953 0.920 0.913 0.966 + beta 81 82 83 85 86 86 88 87 89 90 + overlap 0.824 0.788 0.569 0.950 0.671 0.699 0.842 0.872 0.877 0.961 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 94 93 95 96 97 98 99 101 - overlap 0.972 0.935 0.988 0.928 0.942 0.940 0.997 0.996 0.996 0.996 + overlap 0.968 0.859 0.958 0.817 0.992 0.991 0.997 0.996 0.995 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.998 0.996 0.999 0.994 0.998 0.990 0.996 0.992 0.998 + overlap 0.995 0.998 0.997 0.999 0.994 0.997 0.991 0.995 0.996 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 118 119 121 122 - overlap 0.997 0.834 0.914 0.804 0.747 0.826 0.587 0.632 0.600 0.724 + beta 111 112 113 114 115 122 118 119 122 118 + overlap 0.997 0.793 0.925 0.786 0.759 0.629 0.701 0.811 0.545 0.578 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 120 123 124 125 127 126 128 130 129 - overlap 0.734 0.573 0.780 0.893 0.797 0.970 0.919 0.976 0.993 0.995 + beta 116 123 123 124 125 127 126 128 130 129 + overlap 0.786 0.551 0.755 0.891 0.854 0.990 0.922 0.978 0.987 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.989 0.997 0.984 0.997 0.940 0.954 0.999 0.998 0.999 1.000 + overlap 0.983 0.997 0.982 0.997 0.946 0.961 0.999 0.996 0.997 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 151 - overlap 1.000 1.000 1.000 0.999 0.999 0.995 0.998 0.997 1.000 0.833 + beta 141 142 143 144 145 147 146 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.927 0.940 0.986 1.000 0.999 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.833 0.998 1.000 0.989 0.987 1.000 + beta 151 152 153 154 155 156 + overlap 0.999 0.998 1.000 0.986 0.985 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.32652101 y = -0.88520294 z = -0.32803507 + x = -0.34422252 y = -0.88790298 z = -0.34501431 moments of inertia (a.u.) ------------------ - 430.148065637655 9.672119237556 134.740481145349 - 9.672119237556 535.533681260311 10.760357247622 - 134.740481145349 10.760357247622 425.297639051341 + 430.306361194903 10.127564848223 134.765569402090 + 10.127564848223 540.270768018702 11.271394125209 + 134.765569402090 11.271394125209 425.885285446843 Multipole analysis of the density --------------------------------- @@ -96797,20 +151650,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.488622 3.299432 0.646624 -3.457435 - 1 0 1 0 -0.701828 3.909384 3.954362 -8.565574 - 1 0 0 1 0.476622 3.284936 0.660006 -3.468320 + 1 1 0 0 0.453552 3.395606 0.704502 -3.646555 + 1 0 1 0 -0.704114 3.943657 3.946649 -8.594421 + 1 0 0 1 0.429180 3.361263 0.717641 -3.649724 - 2 2 0 0 -0.640741 -69.607449 -51.941602 120.908309 - 2 1 1 0 0.062137 -1.258715 -1.286627 2.607478 - 2 1 0 1 -11.775056 23.032177 25.693604 -60.500837 - 2 0 2 0 -10.077369 -68.481325 -62.098794 120.502750 - 2 0 1 1 -0.033004 -1.125375 -1.206884 2.299255 - 2 0 0 2 -0.250743 -70.542669 -52.886946 123.178872 + 2 2 0 0 -0.458395 -70.291512 -52.466167 122.299283 + 2 1 1 0 -0.107295 -1.540949 -1.498068 2.931723 + 2 1 0 1 -11.806651 22.864294 25.695122 -60.366066 + 2 0 2 0 -10.168775 -67.957304 -61.566319 119.354848 + 2 0 1 1 -0.201281 -1.381703 -1.396348 2.576770 + 2 0 0 2 -0.070791 -71.095005 -53.395352 124.419566 Line search: - step= 1.00 grad=-4.9D-04 hess= 1.5D-04 energy= -29.703003 mode=downhill - new step= 1.61 predicted energy= -29.703060 + step= 1.00 grad=-4.8D-04 hess= 1.2D-04 energy= -29.703245 mode=downhill + new step= 1.95 predicted energy= -29.703355 -------- Step 22 @@ -96824,14 +151677,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.09351020 -1.45401659 -1.08602125 - 2 h 1.0000 -0.94039376 -1.25525279 1.28664277 - 3 h 1.0000 0.01388895 2.96308275 0.02813285 - 4 h 1.0000 1.27775933 -1.24403676 -0.96480287 - 5 li 3.0000 1.48821633 0.17260486 -2.43340292 - 6 li 3.0000 1.08252555 -1.54755637 1.05849123 - 7 li 3.0000 -2.40475842 0.15226158 1.52777976 - 8 h 1.0000 0.60101873 2.92310542 0.61213991 + 1 li 3.0000 -1.06072776 -1.46744899 -1.05286630 + 2 h 1.0000 -0.93320439 -1.24324877 1.30367993 + 3 h 1.0000 0.04657385 2.96138264 0.05949574 + 4 h 1.0000 1.29152168 -1.23021627 -0.96102065 + 5 li 3.0000 1.43304811 0.15504313 -2.50292393 + 6 li 3.0000 1.08944595 -1.52027421 1.06591951 + 7 li 3.0000 -2.47645253 0.13444251 1.47127840 + 8 h 1.0000 0.63454159 2.92051206 0.64539678 Atomic Mass ----------- @@ -96840,13 +151693,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.9816606238 + Effective nuclear repulsion energy (a.u.) 16.9603840499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.4587786960 -8.7744152487 -3.4720822026 + -3.7881937849 -8.8557907841 -3.7949952957 NWChem DFT Module @@ -96880,9 +151733,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -96906,7 +151759,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -96918,1956 +151771,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1617.5 - Time prior to 1st pass: 1617.5 + Time after variat. SCF: 112.4 + Time prior to 1st pass: 112.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7030381146 -4.67D+01 1.88D-04 1.36D-05 1621.6 - 1.08D-04 1.10D-05 - d= 0,ls=0.0,diis 2 -29.7030595087 -2.14D-05 1.59D-04 2.27D-06 1625.7 - 2.92D-05 1.60D-06 - d= 0,ls=0.0,diis 3 -29.7030618292 -2.32D-06 8.51D-05 3.63D-07 1629.7 - 8.53D-06 2.66D-07 - d= 0,ls=0.0,diis 4 -29.7030622913 -4.62D-07 2.90D-05 1.16D-07 1633.7 - 4.85D-06 5.75D-08 - d= 0,ls=0.0,diis 5 -29.7030622271 6.43D-08 2.01D-05 1.33D-07 1637.7 - 2.39D-06 5.53D-08 - d= 0,ls=0.0,diis 6 -29.7030625499 -3.23D-07 7.06D-06 7.57D-09 1641.7 - 1.12D-06 3.83D-09 + d= 0,ls=0.0,diis 1 -29.7033108028 -4.67D+01 2.33D-04 2.33D-05 112.6 + 1.49D-04 2.02D-05 + d= 0,ls=0.0,diis 2 -29.7033470340 -3.62D-05 1.78D-04 2.54D-06 112.9 + 4.21D-05 1.79D-06 + d= 0,ls=0.0,diis 3 -29.7033495641 -2.53D-06 8.38D-05 5.83D-07 113.1 + 1.11D-05 4.84D-07 + d= 0,ls=0.0,diis 4 -29.7033501095 -5.45D-07 4.15D-05 2.10D-07 113.3 + 4.61D-06 9.24D-08 + d= 0,ls=0.0,diis 5 -29.7033501143 -4.80D-09 2.29D-05 2.08D-07 113.6 + 2.77D-06 8.19D-08 + d= 0,ls=0.0,diis 6 -29.7033506321 -5.18D-07 5.37D-06 4.27D-09 113.8 + 1.43D-06 2.30D-09 - Total DFT energy = -29.703062549879 - One electron energy = -72.698377389913 - Coulomb energy = 31.849486986137 - Exchange-Corr. energy = -5.835832769871 - Nuclear repulsion energy = 16.981660623768 + Total DFT energy = -29.703350632104 + One electron energy = -72.658291789551 + Coulomb energy = 31.829454955264 + Exchange-Corr. energy = -5.834897847672 + Nuclear repulsion energy = 16.960384049854 - Numeric. integr. density = 15.000000960172 + Numeric. integr. density = 15.000000154451 - Total iterative time = 24.2s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783144D+00 - MO Center= 1.5D+00, 1.7D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.784295D+00 + MO Center= 1.4D+00, 1.6D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587213 5 Li s 61 0.435853 5 Li s + 60 0.587358 5 Li s 61 0.435927 5 Li s + 65 0.091846 5 Li s 131 0.039304 7 Li s + 83 -0.036667 5 Li dxx 86 -0.036365 5 Li dyy + 88 -0.036408 5 Li dzz 73 -0.029672 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783089D+00 - MO Center= -2.4D+00, 1.5D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.784128D+00 + MO Center= -2.5D+00, 1.4D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587201 7 Li s 119 0.435889 7 Li s + 118 0.587355 7 Li s 119 0.435933 7 Li s + 123 0.091736 7 Li s 73 0.039702 5 Li s + 146 -0.036694 7 Li dzz 141 -0.036362 7 Li dxx + 144 -0.036320 7 Li dyy 131 -0.030310 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762932D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.5D-01 + Vector 3 Occ=1.000000D+00 E=-1.762761D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587065 6 Li s 90 0.435100 6 Li s + 89 0.587111 6 Li s 90 0.435155 6 Li s + 94 0.085049 6 Li s 112 -0.039699 6 Li dxx + 117 -0.039608 6 Li dzz 115 -0.035339 6 Li dyy + 98 0.027298 6 Li s 14 -0.025323 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759866D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.5D-01 + Vector 4 Occ=1.000000D+00 E=-1.758661D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587904 1 Li s 2 0.431737 1 Li s + 1 0.587947 1 Li s 2 0.431708 1 Li s + 6 0.106469 1 Li s 24 -0.046873 1 Li dxx + 29 -0.046864 1 Li dzz 10 0.044727 1 Li s + 27 -0.044343 1 Li dyy 14 -0.036102 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.747459D-01 - MO Center= 3.1D-01, 2.9D+00, 3.2D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.734231D-01 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.246404 8 H s 41 0.245149 3 H s - 42 0.195946 3 H s 149 0.189670 8 H s - 40 0.182379 3 H s 147 0.182475 8 H s - 14 -0.153968 1 Li s + 41 0.245776 3 H s 148 0.246607 8 H s + 42 0.195921 3 H s 149 0.189615 8 H s + 40 0.182264 3 H s 147 0.182340 8 H s + 14 -0.161737 1 Li s 73 0.089021 5 Li s + 131 0.089215 7 Li s 43 -0.033840 3 H s - Vector 6 Occ=1.000000D+00 E=-2.893522D-01 - MO Center= 8.0D-02, -1.1D+00, 8.2D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.888133D-01 + MO Center= 8.8D-02, -1.1D+00, 8.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242169 2 H s 52 0.241036 4 H s - 94 0.229787 6 Li s 6 0.192074 1 Li s - 31 0.167494 2 H s 51 0.166720 4 H s + 32 0.242907 2 H s 52 0.243628 4 H s + 94 0.230567 6 Li s 6 0.197836 1 Li s + 31 0.166614 2 H s 51 0.166772 4 H s + 65 0.123016 5 Li s 123 0.123185 7 Li s + 30 0.111828 2 H s 50 0.111913 4 H s - Vector 7 Occ=1.000000D+00 E=-2.595233D-01 + Vector 7 Occ=1.000000D+00 E=-2.593332D-01 MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.294983 2 H s 52 -0.295921 4 H s - 31 0.188070 2 H s 51 -0.188647 4 H s - 65 -0.156233 5 Li s 123 0.155543 7 Li s + 32 0.297148 2 H s 52 -0.297298 4 H s + 31 0.187953 2 H s 51 -0.187781 4 H s + 65 -0.158477 5 Li s 123 0.158677 7 Li s + 30 0.123580 2 H s 50 -0.123449 4 H s + 61 0.058037 5 Li s 119 -0.058149 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.666574D-01 - MO Center= -1.3D+00, -4.6D-02, -1.3D+00, r^2= 8.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.678959D-01 + MO Center= -1.4D+00, -8.0D-02, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.512924 1 Li s 102 -0.470667 6 Li s - 10 0.437866 1 Li s 65 0.213642 5 Li s - 6 0.211852 1 Li s 123 0.211753 7 Li s - 98 -0.186017 6 Li s + 14 0.530113 1 Li s 102 -0.461673 6 Li s + 10 0.435713 1 Li s 65 0.220141 5 Li s + 123 0.220088 7 Li s 6 0.207156 1 Li s + 98 -0.187539 6 Li s 66 -0.144347 5 Li px + 126 -0.143104 7 Li pz 94 -0.134954 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.428603D-01 - MO Center= -1.1D+00, 5.9D-01, -1.0D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.434531D-01 + MO Center= -1.1D+00, 5.2D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.468785 5 Li s 131 -0.468880 7 Li s - 69 0.392603 5 Li s 127 -0.393273 7 Li s - 65 0.315026 5 Li s 123 -0.314070 7 Li s + 73 0.460255 5 Li s 131 -0.461039 7 Li s + 69 0.380900 5 Li s 127 -0.378513 7 Li s + 65 0.324964 5 Li s 123 -0.323146 7 Li s + 124 0.146798 7 Li px 68 -0.145468 5 Li pz + 33 0.138411 2 H s 53 -0.138588 4 H s - Vector 10 Occ=0.000000D+00 E=-1.310493D-01 - MO Center= 4.8D-01, 1.8D-01, 4.9D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.302451D-01 + MO Center= 3.8D-01, 1.7D-01, 3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.793178 6 Li s 14 -0.428696 1 Li s - 127 0.333074 7 Li s 69 0.330244 5 Li s - 6 -0.251072 1 Li s 94 0.205044 6 Li s - 130 0.184648 7 Li pz 70 0.182710 5 Li px - 65 0.177380 5 Li s 123 0.177703 7 Li s + 102 0.710399 6 Li s 14 -0.320961 1 Li s + 127 0.322012 7 Li s 69 0.319969 5 Li s + 6 -0.262153 1 Li s 94 0.197439 6 Li s + 70 0.186921 5 Li px 130 0.187316 7 Li pz + 123 0.177379 7 Li s 65 0.174992 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.206741D-01 - MO Center= -2.4D-01, -2.6D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.209507D-01 + MO Center= -2.3D-01, -2.5D+00, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.785518 1 Li s 73 -0.932306 5 Li s - 131 -0.926992 7 Li s 98 0.426491 6 Li s - 102 0.413404 6 Li s 16 0.235650 1 Li py - 33 -0.221640 2 H s 53 -0.220623 4 H s - 10 0.202934 1 Li s 12 -0.184260 1 Li py + 14 1.908444 1 Li s 73 -0.937957 5 Li s + 131 -0.941882 7 Li s 98 0.433613 6 Li s + 102 0.301657 6 Li s 16 0.249895 1 Li py + 33 -0.220567 2 H s 53 -0.220471 4 H s + 12 -0.187595 1 Li py 10 0.182101 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.125678D-01 - MO Center= 3.5D-01, 1.0D-01, 3.4D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.120821D-01 + MO Center= 3.0D-01, 1.4D-01, 2.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.326361 7 Li s 73 1.313627 5 Li s - 53 -0.408861 4 H s 33 0.406003 2 H s - 17 0.340610 1 Li pz 15 -0.335880 1 Li px - 70 0.336856 5 Li px 130 -0.336098 7 Li pz - 127 -0.258463 7 Li s 69 0.255123 5 Li s + 73 1.406544 5 Li s 131 -1.403680 7 Li s + 33 0.403397 2 H s 53 -0.401228 4 H s + 17 0.374973 1 Li pz 15 -0.366609 1 Li px + 70 0.344750 5 Li px 130 -0.341180 7 Li pz + 69 0.239438 5 Li s 127 -0.239354 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.116586D-01 - MO Center= 7.4D-01, -5.5D-01, 7.2D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.117785D-01 + MO Center= 7.6D-01, -6.0D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.271490 6 Li s 14 -1.220675 1 Li s - 73 -0.519616 5 Li s 131 -0.508832 7 Li s - 10 0.318790 1 Li s 103 -0.282355 6 Li px - 105 -0.277058 6 Li pz 99 0.269775 6 Li px - 101 0.268747 6 Li pz 98 0.264142 6 Li s + 102 2.242757 6 Li s 14 -1.223761 1 Li s + 131 -0.506249 7 Li s 73 -0.487375 5 Li s + 10 0.301457 1 Li s 103 -0.285866 6 Li px + 99 0.281731 6 Li px 105 -0.279851 6 Li pz + 101 0.275542 6 Li pz 98 0.259738 6 Li s - Vector 14 Occ=0.000000D+00 E=-9.579823D-02 - MO Center= 7.3D-01, -4.0D-01, 7.0D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.558785D-02 + MO Center= 6.9D-01, -3.9D-01, 6.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.573905 1 Li s 102 -1.964221 6 Li s - 150 -0.940399 8 H s 43 0.824630 3 H s - 100 -0.496786 6 Li py 104 -0.498822 6 Li py - 73 -0.406265 5 Li s 15 0.396244 1 Li px - 17 0.387104 1 Li pz 131 -0.383199 7 Li s + 14 2.736925 1 Li s 102 -2.234949 6 Li s + 150 -0.894746 8 H s 43 0.794021 3 H s + 100 -0.508096 6 Li py 104 -0.499135 6 Li py + 15 0.420121 1 Li px 17 0.412471 1 Li pz + 103 0.356078 6 Li px 105 0.347302 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.229211D-02 - MO Center= -3.7D-01, -1.3D+00, -3.6D-01, r^2= 3.1D+01 + Vector 15 Occ=0.000000D+00 E=-9.246550D-02 + MO Center= -4.2D-01, -1.3D+00, -4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.514036 7 Li s 73 0.502462 5 Li s - 129 0.425945 7 Li py 71 -0.420836 5 Li py - 33 0.324510 2 H s 53 -0.320151 4 H s - 99 0.299878 6 Li px 101 -0.300977 6 Li pz - 75 -0.293025 5 Li py 133 0.294338 7 Li py + 131 0.437441 7 Li s 71 0.423518 5 Li py + 73 -0.425468 5 Li s 129 -0.424530 7 Li py + 33 -0.330014 2 H s 53 0.329052 4 H s + 101 0.291004 6 Li pz 99 -0.289317 6 Li px + 75 0.276461 5 Li py 133 -0.276384 7 Li py - Vector 16 Occ=0.000000D+00 E=-8.566636D-02 - MO Center= -1.9D-03, 1.5D+00, 1.8D-02, r^2= 3.3D+01 + Vector 16 Occ=0.000000D+00 E=-8.543662D-02 + MO Center= -1.7D-02, 1.6D+00, 7.9D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.142258 1 Li s 131 -0.929750 7 Li s - 73 -0.924563 5 Li s 150 -0.757806 8 H s - 10 -0.688809 1 Li s 127 0.643147 7 Li s - 69 0.639086 5 Li s 43 0.524230 3 H s - 16 0.513983 1 Li py 129 -0.458230 7 Li py + 14 0.958695 1 Li s 73 -0.936186 5 Li s + 131 -0.935568 7 Li s 150 -0.752739 8 H s + 10 -0.731607 1 Li s 69 0.620619 5 Li s + 127 0.620113 7 Li s 16 0.521923 1 Li py + 43 0.515615 3 H s 98 0.443663 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.751718D-02 - MO Center= -6.1D-01, -6.6D-01, -6.1D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.797564D-02 + MO Center= -5.8D-01, -6.6D-01, -5.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.400251 1 Li s 131 -1.731833 7 Li s - 73 -1.717366 5 Li s 33 -1.156339 2 H s - 53 -1.158797 4 H s 127 0.741456 7 Li s - 69 0.734403 5 Li s 10 0.647357 1 Li s - 128 0.618729 7 Li px 72 0.613211 5 Li pz + 14 3.160491 1 Li s 73 -1.496897 5 Li s + 131 -1.495248 7 Li s 53 -1.107203 4 H s + 33 -1.100227 2 H s 69 0.712867 5 Li s + 127 0.713009 7 Li s 72 0.619267 5 Li pz + 128 0.621652 7 Li px 10 0.601977 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.364504D-02 - MO Center= 4.8D-01, -6.0D-01, 4.5D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.385378D-02 + MO Center= 4.7D-01, -6.0D-01, 4.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.462559 2 H s 53 -1.449024 4 H s - 127 -0.723499 7 Li s 69 0.708729 5 Li s - 72 0.670755 5 Li pz 101 -0.668351 6 Li pz - 128 -0.666707 7 Li px 99 0.662774 6 Li px - 105 -0.582022 6 Li pz 103 0.566159 6 Li px + 33 1.469536 2 H s 53 -1.464495 4 H s + 69 0.706001 5 Li s 127 -0.707817 7 Li s + 101 -0.686971 6 Li pz 72 0.680298 5 Li pz + 99 0.677801 6 Li px 128 -0.669247 7 Li px + 103 0.544094 6 Li px 105 -0.530803 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.326285D-02 - MO Center= -7.6D-01, -1.4D+00, -7.4D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.281435D-02 + MO Center= -1.2D+00, -1.5D+00, -1.2D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.263918 1 Li s 102 -5.191231 6 Li s - 73 -3.031756 5 Li s 131 -3.029996 7 Li s - 98 1.062420 6 Li s 15 0.880898 1 Li px - 17 0.867063 1 Li pz 103 0.823125 6 Li px - 105 0.801231 6 Li pz 150 -0.761719 8 H s + 14 11.908318 1 Li s 102 -5.839564 6 Li s + 73 -2.897844 5 Li s 131 -2.911627 7 Li s + 103 0.913480 6 Li px 105 0.911230 6 Li pz + 98 0.888735 6 Li s 15 0.862865 1 Li px + 17 0.854402 1 Li pz 150 -0.836653 8 H s - Vector 20 Occ=0.000000D+00 E=-7.088303D-02 - MO Center= -1.1D+00, 6.9D-01, -1.1D+00, r^2= 4.5D+01 + Vector 20 Occ=0.000000D+00 E=-7.067769D-02 + MO Center= -9.6D-01, 6.2D-01, -9.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.482567 6 Li s 73 -3.097231 5 Li s - 131 -3.089442 7 Li s 104 1.125772 6 Li py - 98 1.093588 6 Li s 43 -1.014712 3 H s - 150 0.945222 8 H s 103 -0.727111 6 Li px - 105 -0.722197 6 Li pz 14 -0.677624 1 Li s + 102 4.431058 6 Li s 73 -3.575401 5 Li s + 131 -3.554765 7 Li s 14 1.323894 1 Li s + 98 1.148475 6 Li s 104 1.053422 6 Li py + 43 -0.953980 3 H s 150 0.828221 8 H s + 76 -0.672932 5 Li pz 132 -0.668893 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.668109D-02 - MO Center= -3.7D-01, -1.9D+00, -3.4D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.624594D-02 + MO Center= -2.0D-01, -1.8D+00, -2.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.658863 1 Li s 102 -3.414285 6 Li s - 10 1.286330 1 Li s 16 1.086824 1 Li py - 104 -1.034253 6 Li py 131 -0.809958 7 Li s - 73 -0.762464 5 Li s 134 0.751526 7 Li pz - 74 0.740189 5 Li px 150 -0.690372 8 H s + 14 4.081626 1 Li s 102 -3.650360 6 Li s + 10 1.261131 1 Li s 16 1.101695 1 Li py + 104 -1.024677 6 Li py 73 -0.873246 5 Li s + 131 -0.853488 7 Li s 74 0.768836 5 Li px + 150 -0.758385 8 H s 134 0.751267 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.566681D-02 - MO Center= -1.7D+00, 1.9D+00, -1.6D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.560079D-02 + MO Center= -1.9D+00, 1.6D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.709156 5 Li s 131 -1.674446 7 Li s - 69 -1.381830 5 Li s 127 1.378841 7 Li s - 74 -0.671236 5 Li px 134 0.644804 7 Li pz - 133 -0.523263 7 Li py 75 0.510860 5 Li py - 129 -0.443296 7 Li py 71 0.433657 5 Li py + 131 -1.801120 7 Li s 73 1.749583 5 Li s + 69 -1.422272 5 Li s 127 1.417453 7 Li s + 134 0.817793 7 Li pz 74 -0.805037 5 Li px + 71 0.438181 5 Li py 75 0.436397 5 Li py + 129 -0.432489 7 Li py 133 -0.433296 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.307044D-02 - MO Center= 4.5D-01, 4.1D-01, 4.7D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.312474D-02 + MO Center= 5.5D-01, 6.5D-01, 5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.549546 6 Li pz 103 1.535160 6 Li px - 17 1.337805 1 Li pz 15 -1.305053 1 Li px - 76 -1.135500 5 Li pz 132 1.130158 7 Li px - 134 1.025206 7 Li pz 74 -1.011060 5 Li px - 99 0.823425 6 Li px 101 -0.827422 6 Li pz + 105 1.455910 6 Li pz 103 -1.437947 6 Li px + 17 -1.328379 1 Li pz 15 1.309464 1 Li px + 76 1.106668 5 Li pz 132 -1.111944 7 Li px + 73 1.058926 5 Li s 131 -1.021038 7 Li s + 134 -0.834426 7 Li pz 74 0.828320 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.103666D-02 - MO Center= 3.6D-01, 1.1D+00, 3.6D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-6.056014D-02 + MO Center= -1.1D-01, 1.2D+00, -1.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.054586 1 Li s 73 -7.483985 5 Li s - 131 -7.494947 7 Li s 10 4.134602 1 Li s - 76 -1.793522 5 Li pz 132 -1.798501 7 Li px - 134 1.550405 7 Li pz 74 1.533412 5 Li px - 127 -1.447786 7 Li s 69 -1.439242 5 Li s + 14 13.762146 1 Li s 73 -7.030696 5 Li s + 131 -7.029881 7 Li s 10 4.343568 1 Li s + 76 -1.818965 5 Li pz 132 -1.812841 7 Li px + 127 -1.564228 7 Li s 69 -1.552077 5 Li s + 134 1.439592 7 Li pz 74 1.423859 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.800277D-02 - MO Center= 1.1D+00, -1.6D+00, 1.1D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.738007D-02 + MO Center= 1.4D+00, -1.8D+00, 1.4D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.848163 1 Li s 73 -2.451674 5 Li s - 98 -2.457406 6 Li s 131 -2.427409 7 Li s - 102 -1.953390 6 Li s 33 1.075608 2 H s - 53 1.078559 4 H s 103 1.050867 6 Li px - 105 1.041552 6 Li pz 16 0.934839 1 Li py + 14 7.377523 1 Li s 73 -3.868261 5 Li s + 131 -3.846215 7 Li s 98 -2.359413 6 Li s + 16 1.232224 1 Li py 53 1.050955 4 H s + 33 1.044166 2 H s 99 0.788712 6 Li px + 101 0.775573 6 Li pz 103 0.757719 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.514871D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.463509D-02 + MO Center= -1.0D+00, -2.4D+00, -1.2D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.580544 1 Li px 17 -3.379019 1 Li pz - 131 2.780397 7 Li s 73 -2.170824 5 Li s - 105 1.651348 6 Li pz 103 -1.335106 6 Li px - 76 0.956031 5 Li pz 102 -0.942492 6 Li s - 132 -0.854754 7 Li px 72 0.638416 5 Li pz + 131 4.244279 7 Li s 15 4.147163 1 Li px + 17 -3.303023 1 Li pz 102 -3.225620 6 Li s + 73 -2.322587 5 Li s 105 1.949113 6 Li pz + 14 1.282040 1 Li s 76 0.933259 5 Li pz + 103 -0.881470 6 Li px 72 0.615971 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.450033D-02 - MO Center= -1.2D+00, -4.0D-02, -1.2D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.443369D-02 + MO Center= -1.0D+00, -1.8D-01, -8.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.643541 6 Li s 14 -8.774420 1 Li s - 73 -7.453887 5 Li s 131 -7.253751 7 Li s - 103 -3.840224 6 Li px 105 -3.635584 6 Li pz - 17 -3.291728 1 Li pz 15 -3.024457 1 Li px - 16 2.405085 1 Li py 43 -2.252073 3 H s + 102 23.596562 6 Li s 14 -9.432636 1 Li s + 73 -7.446067 5 Li s 131 -6.547110 7 Li s + 103 -4.055657 6 Li px 17 -3.760161 1 Li pz + 105 -3.586815 6 Li pz 15 -2.759933 1 Li px + 98 2.491979 6 Li s 16 2.365891 1 Li py - Vector 28 Occ=0.000000D+00 E=-4.999826D-02 - MO Center= 6.8D-01, -1.8D+00, 6.6D-01, r^2= 6.0D+01 + Vector 28 Occ=0.000000D+00 E=-4.945986D-02 + MO Center= 6.3D-01, -1.7D+00, 6.1D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.290648 1 Li s 131 -1.637891 7 Li s - 73 -1.605257 5 Li s 16 1.553257 1 Li py - 104 1.498639 6 Li py 150 -1.114471 8 H s - 75 -0.925457 5 Li py 133 -0.911028 7 Li py - 43 0.723793 3 H s 102 0.513582 6 Li s + 14 2.237341 1 Li s 104 1.310825 6 Li py + 16 1.238888 1 Li py 150 -1.056554 8 H s + 75 -1.042107 5 Li py 133 -1.023222 7 Li py + 102 -0.972521 6 Li s 43 0.744879 3 H s + 132 0.528415 7 Li px 76 0.511665 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.702212D-02 - MO Center= -1.7D+00, -1.6D+00, -1.7D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.643780D-02 + MO Center= -2.7D-02, -1.2D+00, -5.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.502036 1 Li s 131 -8.371561 7 Li s - 73 -8.324477 5 Li s 102 3.889700 6 Li s - 16 3.258763 1 Li py 15 2.560064 1 Li px - 17 2.530759 1 Li pz 132 -2.041533 7 Li px - 76 -2.023057 5 Li pz 33 -1.110971 2 H s + 14 2.721989 1 Li s 131 -1.683162 7 Li s + 15 1.543126 1 Li px 73 -1.369207 5 Li s + 132 -1.320799 7 Li px 75 1.275417 5 Li py + 133 -1.210943 7 Li py 134 1.000577 7 Li pz + 74 -0.922032 5 Li px 69 -0.776331 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.676897D-02 - MO Center= -2.0D-01, -1.2D+00, -1.8D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.640798D-02 + MO Center= -1.8D+00, -1.6D+00, -1.3D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.647200 5 Li s 131 -1.498114 7 Li s - 134 1.237323 7 Li pz 74 -1.222641 5 Li px - 76 1.128273 5 Li pz 133 -1.092508 7 Li py - 75 1.067292 5 Li py 132 -1.055596 7 Li px - 127 0.609121 7 Li s 69 -0.598079 5 Li s + 14 13.970323 1 Li s 73 -7.891626 5 Li s + 131 -7.918513 7 Li s 16 3.388575 1 Li py + 17 2.739697 1 Li pz 102 2.547963 6 Li s + 15 2.320202 1 Li px 76 -2.130063 5 Li pz + 132 -1.762881 7 Li px 33 -1.114863 2 H s - Vector 31 Occ=0.000000D+00 E=-3.963469D-02 - MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.972757D-02 + MO Center= -5.1D-01, -1.1D+00, -5.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.830023 7 Li s 73 24.395786 5 Li s - 17 8.112619 1 Li pz 15 -8.001644 1 Li px - 134 4.412511 7 Li pz 74 -4.311669 5 Li px - 133 3.766951 7 Li py 75 -3.728227 5 Li py - 69 2.908016 5 Li s 127 -2.918522 7 Li s + 131 -25.153417 7 Li s 73 24.878934 5 Li s + 17 8.375955 1 Li pz 15 -8.254335 1 Li px + 134 4.463159 7 Li pz 74 -4.383562 5 Li px + 75 -3.727629 5 Li py 133 3.740448 7 Li py + 69 2.995220 5 Li s 127 -3.003536 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.824141D-02 - MO Center= 3.4D-01, -8.6D-01, 3.2D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.702519D-02 + MO Center= 3.5D-01, -9.9D-01, 3.4D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.398446 1 Li s 73 -20.620046 5 Li s - 131 -19.987824 7 Li s 102 16.979204 6 Li s - 76 -3.470017 5 Li pz 132 -3.375201 7 Li px - 75 3.215693 5 Li py 133 3.088585 7 Li py - 74 3.063165 5 Li px 134 3.026051 7 Li pz + 14 23.687500 1 Li s 73 -19.695921 5 Li s + 131 -19.328372 7 Li s 102 16.059146 6 Li s + 76 -3.546911 5 Li pz 132 -3.472578 7 Li px + 75 3.020246 5 Li py 133 2.934637 7 Li py + 104 2.799896 6 Li py 16 2.754097 1 Li py - Vector 33 Occ=0.000000D+00 E=-3.336576D-02 - MO Center= -8.9D-01, -7.2D-01, -8.9D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.292005D-02 + MO Center= -1.1D+00, -6.2D-01, -1.1D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.389887 1 Li s 102 -20.973911 6 Li s - 131 -9.819217 7 Li s 73 -9.641367 5 Li s - 16 6.017434 1 Li py 74 3.870035 5 Li px - 134 3.871579 7 Li pz 17 3.230400 1 Li pz - 15 3.212334 1 Li px 104 -2.847251 6 Li py + 14 44.199233 1 Li s 102 -18.999457 6 Li s + 131 -12.182102 7 Li s 73 -11.918492 5 Li s + 16 6.364605 1 Li py 74 4.051534 5 Li px + 134 4.064148 7 Li pz 17 3.149852 1 Li pz + 15 3.125328 1 Li px 104 -2.403100 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.096717D-02 - MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.067085D-02 + MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.421843 6 Li pz 103 4.378459 6 Li px - 131 2.534279 7 Li s 73 -2.483641 5 Li s - 74 -2.423909 5 Li px 134 2.427607 7 Li pz - 17 1.596657 1 Li pz 15 -1.573501 1 Li px - 132 1.435712 7 Li px 101 1.402939 6 Li pz + 73 5.396411 5 Li s 131 -5.265941 7 Li s + 103 -4.554470 6 Li px 105 4.575243 6 Li pz + 134 -1.963715 7 Li pz 74 1.940781 5 Li px + 132 -1.888663 7 Li px 76 1.843712 5 Li pz + 101 -1.258353 6 Li pz 99 1.246177 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.797970D-02 - MO Center= -4.2D-01, -8.9D-01, -4.2D-01, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.725087D-02 + MO Center= -7.8D-01, -8.5D-01, -8.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.156884 1 Li s 102 -22.929731 6 Li s - 131 -6.932383 7 Li s 15 6.711502 1 Li px - 17 6.672431 1 Li pz 73 -6.703293 5 Li s - 103 4.759775 6 Li px 105 4.699868 6 Li pz - 10 -3.600584 1 Li s 98 2.224002 6 Li s + 14 34.995239 1 Li s 102 -19.710886 6 Li s + 73 -8.477008 5 Li s 15 6.709576 1 Li px + 17 6.180911 1 Li pz 131 -6.186674 7 Li s + 103 4.137735 6 Li px 105 3.863317 6 Li pz + 10 -3.684242 1 Li s 104 2.442598 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.737720D-02 - MO Center= -1.0D+00, 1.5D+00, -9.9D-01, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.663854D-02 + MO Center= -9.3D-01, 1.3D+00, -9.1D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.454543 5 Li s 131 -27.381767 7 Li s - 76 5.873669 5 Li pz 132 -5.827258 7 Li px - 15 -4.823788 1 Li px 17 4.830497 1 Li pz - 75 -4.001075 5 Li py 133 3.957367 7 Li py - 134 3.840109 7 Li pz 74 -3.759125 5 Li px + 131 -25.684736 7 Li s 73 24.989600 5 Li s + 132 -5.705558 7 Li px 76 5.563402 5 Li pz + 17 4.895506 1 Li pz 15 -4.231157 1 Li px + 134 3.603991 7 Li pz 75 -3.515099 5 Li py + 133 3.530554 7 Li py 74 -3.492218 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.414017D-02 - MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.278834D-02 + MO Center= 1.2D+00, -5.1D-01, 1.2D+00, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.522913 6 Li s 14 -14.922504 1 Li s - 73 -7.158261 5 Li s 131 -6.968589 7 Li s - 103 -5.703789 6 Li px 105 -5.635501 6 Li pz - 127 -3.998323 7 Li s 69 -3.959173 5 Li s - 10 3.110428 1 Li s 104 2.444560 6 Li py + 102 13.153037 6 Li s 73 -8.729102 5 Li s + 131 -8.723509 7 Li s 10 7.388709 1 Li s + 69 -4.753855 5 Li s 127 -4.736303 7 Li s + 14 4.588791 1 Li s 98 -3.136287 6 Li s + 103 -3.094314 6 Li px 105 -3.053442 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.269156D-02 - MO Center= -1.8D-01, -3.3D-01, -1.5D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.247245D-02 + MO Center= 8.2D-01, -9.4D-01, 8.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.083418 1 Li s 102 -41.169740 6 Li s - 10 9.874647 1 Li s 103 6.729159 6 Li px - 105 6.627007 6 Li pz 15 6.317050 1 Li px - 17 6.192664 1 Li pz 73 -3.644988 5 Li s - 131 -3.547404 7 Li s 127 -2.898635 7 Li s + 14 54.501192 1 Li s 102 -51.985768 6 Li s + 103 8.902299 6 Li px 105 8.747722 6 Li pz + 10 7.667049 1 Li s 15 7.043861 1 Li px + 17 6.933221 1 Li pz 11 2.455565 1 Li px + 13 2.433233 1 Li pz 16 2.355188 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.116362D-02 - MO Center= -8.8D-02, 1.2D+00, -1.2D-01, r^2= 6.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.033331D-02 + MO Center= -2.0D-01, 1.4D+00, -1.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.651895 7 Li s 73 14.475402 5 Li s - 17 6.794930 1 Li pz 15 -6.621355 1 Li px - 69 -4.507988 5 Li s 127 4.449156 7 Li s - 75 -3.411470 5 Li py 133 3.403017 7 Li py - 134 2.957848 7 Li pz 74 -2.897253 5 Li px + 131 -17.897877 7 Li s 73 17.743004 5 Li s + 17 7.764833 1 Li pz 15 -7.582172 1 Li px + 127 4.471845 7 Li s 69 -4.430108 5 Li s + 75 -3.890737 5 Li py 133 3.881524 7 Li py + 134 3.399295 7 Li pz 74 -3.315867 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.997788D-02 - MO Center= 7.6D-01, -1.0D+00, 7.7D-01, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.940024D-02 + MO Center= 6.7D-01, -7.5D-01, 6.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.732142 1 Li s 131 -14.570516 7 Li s - 73 -14.423696 5 Li s 102 -12.779364 6 Li s - 98 -7.855925 6 Li s 16 5.415447 1 Li py - 15 4.459051 1 Li px 17 4.404299 1 Li pz - 134 3.275962 7 Li pz 74 3.218952 5 Li px + 14 41.615033 1 Li s 73 -14.539605 5 Li s + 131 -14.555295 7 Li s 102 -12.610255 6 Li s + 98 -7.351620 6 Li s 16 5.731598 1 Li py + 15 3.990390 1 Li px 17 3.890817 1 Li pz + 134 3.327101 7 Li pz 74 3.299954 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.200546D-02 - MO Center= -5.6D-01, 4.2D-02, -5.5D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.241112D-02 + MO Center= -5.4D-01, 2.3D-02, -5.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.419628 6 Li s 14 -12.642157 1 Li s - 73 -5.838859 5 Li s 98 5.817032 6 Li s - 131 -5.823062 7 Li s 43 3.323687 3 H s - 103 -3.244799 6 Li px 105 -3.186906 6 Li pz - 15 -2.961087 1 Li px 17 -2.922144 1 Li pz + 102 24.076593 6 Li s 14 -13.921658 1 Li s + 98 6.315184 6 Li s 73 -5.510767 5 Li s + 131 -5.456507 7 Li s 43 3.492393 3 H s + 103 -3.319235 6 Li px 105 -3.275472 6 Li pz + 15 -3.136291 1 Li px 17 -3.092439 1 Li pz - Vector 42 Occ=0.000000D+00 E= 9.270200D-04 - MO Center= -4.0D-01, -1.5D+00, -4.0D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.075752D-03 + MO Center= -4.2D-01, -1.5D+00, -4.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.252046 5 Li s 131 -10.105073 7 Li s - 17 5.125172 1 Li pz 15 -5.021787 1 Li px - 75 -1.859322 5 Li py 133 1.848422 7 Li py - 33 -1.782935 2 H s 53 1.751780 4 H s - 101 1.452538 6 Li pz 99 -1.417523 6 Li px + 73 10.407952 5 Li s 131 -10.447925 7 Li s + 17 5.510647 1 Li pz 15 -5.364772 1 Li px + 133 1.960534 7 Li py 75 -1.950440 5 Li py + 33 -1.516517 2 H s 53 1.514070 4 H s + 101 1.397357 6 Li pz 99 -1.361864 6 Li px - Vector 43 Occ=0.000000D+00 E= 1.694804D-03 - MO Center= 6.9D-02, 2.1D-01, 6.5D-02, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 2.619052D-03 + MO Center= 6.7D-02, -1.6D-01, 6.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.988159 1 Li s 131 -13.215105 7 Li s - 73 -13.053023 5 Li s 10 6.629394 1 Li s - 102 5.145828 6 Li s 69 -4.462784 5 Li s - 127 -4.469397 7 Li s 16 3.399912 1 Li py - 134 2.292644 7 Li pz 74 2.231750 5 Li px + 14 21.466585 1 Li s 131 -12.213998 7 Li s + 73 -12.046231 5 Li s 10 7.073785 1 Li s + 69 -4.638045 5 Li s 127 -4.643474 7 Li s + 102 3.800009 6 Li s 16 3.518413 1 Li py + 98 -2.665129 6 Li s 134 2.097492 7 Li pz - Vector 44 Occ=0.000000D+00 E= 4.856268D-03 - MO Center= -4.4D-01, 7.8D-02, -4.4D-01, r^2= 4.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.817956D-03 + MO Center= -4.1D-01, 1.3D-01, -4.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.003025 1 Li s 73 -11.332167 5 Li s - 131 -11.201744 7 Li s 15 2.445467 1 Li px - 76 -2.411517 5 Li pz 17 2.373084 1 Li pz - 132 -2.376780 7 Li px 75 2.204056 5 Li py - 133 2.163807 7 Li py 134 1.768071 7 Li pz + 14 25.695078 1 Li s 73 -12.950832 5 Li s + 131 -12.829947 7 Li s 76 -2.743392 5 Li pz + 132 -2.719439 7 Li px 15 2.577466 1 Li px + 17 2.487816 1 Li pz 75 2.308654 5 Li py + 133 2.261681 7 Li py 134 1.975421 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.229603D-02 - MO Center= -8.7D-01, -1.4D+00, -8.7D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.281875D-02 + MO Center= -8.4D-01, -6.1D-01, -8.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.758541 5 Li s 131 -6.777432 7 Li s - 33 -4.428054 2 H s 53 4.403012 4 H s - 13 1.625568 1 Li pz 11 -1.544189 1 Li px - 105 1.525932 6 Li pz 103 -1.509636 6 Li px - 75 -1.421701 5 Li py 133 1.416836 7 Li py + 69 1.430469 5 Li s 127 -1.427036 7 Li s + 72 1.247680 5 Li pz 128 -1.220056 7 Li px + 11 -1.122451 1 Li px 13 1.122891 1 Li pz + 133 0.984702 7 Li py 75 -0.979670 5 Li py + 105 0.822062 6 Li pz 103 -0.785007 6 Li px - Vector 46 Occ=0.000000D+00 E= 1.391211D-02 - MO Center= -2.5D-01, -4.0D-01, -2.8D-01, r^2= 3.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.508427D-02 + MO Center= -3.0D-01, -1.3D+00, -3.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.216745 5 Li s 131 -7.083225 7 Li s - 33 -4.105609 2 H s 53 4.055619 4 H s - 69 -2.658738 5 Li s 127 2.586152 7 Li s - 76 1.480251 5 Li pz 132 -1.410214 7 Li px - 134 1.393654 7 Li pz 74 -1.365955 5 Li px + 73 11.447970 5 Li s 131 -11.278162 7 Li s + 33 -6.193612 2 H s 53 6.140966 4 H s + 69 -2.427605 5 Li s 127 2.058938 7 Li s + 76 2.019365 5 Li pz 15 -1.965662 1 Li px + 17 1.964936 1 Li pz 132 -1.876160 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.565899D-02 - MO Center= -2.0D-02, -5.8D-02, -7.4D-03, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.567715D-02 + MO Center= -5.1D-02, 7.0D-02, -2.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.951583 6 Li s 10 9.852220 1 Li s - 14 4.835138 1 Li s 127 -3.756807 7 Li s - 69 -3.635179 5 Li s 131 3.144099 7 Li s - 11 3.096492 1 Li px 98 -3.079281 6 Li s - 13 3.037039 1 Li pz 73 2.763067 5 Li s + 10 10.373184 1 Li s 102 -7.860565 6 Li s + 127 -3.900873 7 Li s 69 -3.660008 5 Li s + 98 -3.613608 6 Li s 14 3.391034 1 Li s + 11 3.137744 1 Li px 131 3.146499 7 Li s + 13 2.996856 1 Li pz 12 2.581528 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.219883D-02 - MO Center= -6.9D-01, -4.3D-01, -7.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.225951D-02 + MO Center= -8.4D-01, -4.5D-01, -8.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.505265 1 Li s 73 -7.232429 5 Li s - 131 -7.254611 7 Li s 98 -5.540730 6 Li s - 102 4.400400 6 Li s 69 -3.595304 5 Li s - 127 -3.606590 7 Li s 16 2.690253 1 Li py - 33 2.489900 2 H s 53 2.492038 4 H s + 14 14.450560 1 Li s 131 -7.246844 7 Li s + 73 -7.095123 5 Li s 98 -5.160151 6 Li s + 69 -3.812618 5 Li s 127 -3.800919 7 Li s + 16 2.877937 1 Li py 17 2.457630 1 Li pz + 15 2.442924 1 Li px 33 2.332544 2 H s - Vector 49 Occ=0.000000D+00 E= 2.776064D-02 - MO Center= 2.0D-01, -1.0D+00, 2.2D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.814816D-02 + MO Center= 7.7D-01, -7.1D-01, -1.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.023964 6 Li s 98 -14.493699 6 Li s - 131 -7.721098 7 Li s 73 -7.548869 5 Li s - 10 5.506089 1 Li s 33 3.514301 2 H s - 53 3.462113 4 H s 14 -3.344733 1 Li s - 43 -3.291076 3 H s 103 -3.139357 6 Li px + 73 9.914630 5 Li s 102 -7.540772 6 Li s + 98 5.559245 6 Li s 131 -4.931866 7 Li s + 105 3.807359 6 Li pz 69 -3.246257 5 Li s + 101 -2.980291 6 Li pz 14 2.428741 1 Li s + 76 2.253828 5 Li pz 10 -2.157762 1 Li s - Vector 50 Occ=0.000000D+00 E= 2.907067D-02 - MO Center= 4.9D-01, -8.1D-01, 4.5D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.815617D-02 + MO Center= -1.4D-01, -9.0D-01, 7.7D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.410431 7 Li s 73 9.363038 5 Li s - 69 -3.024115 5 Li s 105 2.965598 6 Li pz - 127 2.976164 7 Li s 103 -2.913242 6 Li px - 132 -2.126757 7 Li px 76 2.115631 5 Li pz - 101 -2.061290 6 Li pz 99 2.000435 6 Li px + 102 18.701848 6 Li s 98 -13.583220 6 Li s + 131 -9.220950 7 Li s 14 -6.112130 1 Li s + 10 5.210907 1 Li s 103 -4.135222 6 Li px + 99 3.596100 6 Li px 33 3.346742 2 H s + 53 3.142879 4 H s 43 -3.054182 3 H s - Vector 51 Occ=0.000000D+00 E= 3.594655D-02 - MO Center= -7.1D-01, -4.7D-01, -4.0D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.532215D-02 + MO Center= -5.2D-01, -4.4D-01, -4.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.690175 1 Li s 131 -8.657496 7 Li s - 10 -7.154855 1 Li s 102 -6.075383 6 Li s - 33 5.463557 2 H s 53 4.960900 4 H s - 73 -4.463087 5 Li s 98 2.662531 6 Li s - 69 -2.545308 5 Li s 16 2.484125 1 Li py + 14 17.915998 1 Li s 10 -6.453171 1 Li s + 131 -6.448847 7 Li s 102 -5.574402 6 Li s + 73 -5.480174 5 Li s 33 5.205617 2 H s + 53 5.089717 4 H s 98 2.499413 6 Li s + 69 -2.441902 5 Li s 16 2.388515 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.606335D-02 - MO Center= -5.5D-01, 1.0D-01, -8.4D-01, r^2= 3.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.567835D-02 + MO Center= -6.5D-01, 2.5D-02, -6.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.441867 5 Li s 131 -21.310276 7 Li s - 15 -5.739827 1 Li px 17 5.596390 1 Li pz - 74 -3.668843 5 Li px 127 3.635404 7 Li s - 134 3.426580 7 Li pz 53 -3.286910 4 H s - 69 -3.179628 5 Li s 75 -3.011022 5 Li py + 73 22.347807 5 Li s 131 -22.200738 7 Li s + 17 5.913972 1 Li pz 15 -5.855306 1 Li px + 127 3.698067 7 Li s 69 -3.547825 5 Li s + 74 -3.434689 5 Li px 134 3.445053 7 Li pz + 53 -3.098155 4 H s 75 -3.011353 5 Li py - Vector 53 Occ=0.000000D+00 E= 3.947754D-02 - MO Center= -7.2D-02, -1.5D+00, -7.9D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.941972D-02 + MO Center= -7.2D-02, -1.5D+00, -7.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.417177 1 Li s 73 -10.336705 5 Li s - 102 -10.350304 6 Li s 131 -9.974035 7 Li s - 10 -4.479934 1 Li s 15 3.505506 1 Li px - 17 3.365195 1 Li pz 98 -2.109160 6 Li s - 103 2.052376 6 Li px 105 2.010804 6 Li pz + 14 33.505882 1 Li s 102 -11.477490 6 Li s + 73 -10.773555 5 Li s 131 -10.480331 7 Li s + 10 -3.860779 1 Li s 15 3.450759 1 Li px + 17 3.327124 1 Li pz 98 -2.581360 6 Li s + 16 2.254801 1 Li py 103 2.131916 6 Li px - Vector 54 Occ=0.000000D+00 E= 5.019329D-02 - MO Center= -4.9D-01, -8.0D-01, -4.8D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.942689D-02 + MO Center= -6.2D-01, -9.2D-01, -6.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.651517 1 Li s 10 -12.461320 1 Li s - 73 -8.215981 5 Li s 131 -8.251587 7 Li s - 69 4.899806 5 Li s 127 4.909359 7 Li s - 98 3.241696 6 Li s 33 -2.877550 2 H s - 53 -2.890871 4 H s 16 2.623621 1 Li py + 14 23.323646 1 Li s 10 -13.209827 1 Li s + 73 -9.589367 5 Li s 131 -9.607544 7 Li s + 69 4.836504 5 Li s 127 4.853256 7 Li s + 102 -3.234262 6 Li s 16 3.009941 1 Li py + 98 2.962537 6 Li s 53 -2.411100 4 H s - Vector 55 Occ=0.000000D+00 E= 5.468985D-02 - MO Center= -1.0D+00, -4.8D-01, -1.0D+00, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.528692D-02 + MO Center= -9.8D-01, -5.1D-01, -9.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.413198 1 Li s 102 -14.325096 6 Li s - 69 -4.585593 5 Li s 127 -4.478174 7 Li s - 10 3.481706 1 Li s 12 3.294830 1 Li py - 17 3.306650 1 Li pz 15 3.275735 1 Li px - 98 2.917752 6 Li s 103 2.417867 6 Li px + 14 18.429246 1 Li s 102 -15.017533 6 Li s + 69 -4.463647 5 Li s 127 -4.457637 7 Li s + 10 3.824136 1 Li s 12 3.403296 1 Li py + 15 3.418024 1 Li px 17 3.391929 1 Li pz + 98 2.678221 6 Li s 103 2.514937 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.871270D-02 - MO Center= 2.6D-01, -5.6D-01, 2.8D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.997966D-02 + MO Center= 3.5D-01, -4.6D-01, 3.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.200433 5 Li s 131 -10.248950 7 Li s - 33 -4.681391 2 H s 53 4.597309 4 H s - 127 3.403676 7 Li s 69 -3.217320 5 Li s - 76 2.160090 5 Li pz 132 -2.153601 7 Li px - 15 -1.800087 1 Li px 134 1.788375 7 Li pz + 131 -10.832952 7 Li s 73 10.668619 5 Li s + 33 -4.663269 2 H s 53 4.633487 4 H s + 127 3.777186 7 Li s 69 -3.735601 5 Li s + 17 2.251475 1 Li pz 15 -2.187696 1 Li px + 76 2.141794 5 Li pz 132 -2.143980 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.618704D-02 - MO Center= -8.2D-01, -7.7D-01, -8.5D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.749245D-02 + MO Center= -8.6D-01, -8.7D-01, -8.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.461019 5 Li s 131 -5.342953 7 Li s - 69 -4.775669 5 Li s 127 4.630677 7 Li s - 13 -3.076300 1 Li pz 11 2.962625 1 Li px - 17 2.841716 1 Li pz 15 -2.802455 1 Li px - 130 -1.787285 7 Li pz 70 1.762711 5 Li px + 73 5.118043 5 Li s 131 -5.010968 7 Li s + 69 -4.518997 5 Li s 127 4.389118 7 Li s + 13 -3.214326 1 Li pz 11 3.117990 1 Li px + 17 2.869030 1 Li pz 15 -2.818253 1 Li px + 130 -1.735364 7 Li pz 70 1.713926 5 Li px - Vector 58 Occ=0.000000D+00 E= 6.734176D-02 - MO Center= -3.8D-01, -7.8D-01, -3.6D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 6.761714D-02 + MO Center= -3.9D-01, -8.0D-01, -3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.997006 2 H s 53 7.980087 4 H s - 14 -5.433753 1 Li s 98 -4.289514 6 Li s - 131 2.820711 7 Li s 73 2.664894 5 Li s - 127 -2.635047 7 Li s 43 -2.418050 3 H s - 69 -2.418167 5 Li s 150 2.322759 8 H s + 33 8.110511 2 H s 53 8.107411 4 H s + 14 -5.322229 1 Li s 98 -4.674514 6 Li s + 131 2.966236 7 Li s 73 2.794083 5 Li s + 127 -2.799515 7 Li s 69 -2.611829 5 Li s + 43 -2.439774 3 H s 150 2.404788 8 H s - Vector 59 Occ=0.000000D+00 E= 7.219799D-02 - MO Center= 2.3D-01, 1.5D+00, 2.3D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.250616D-02 + MO Center= 2.6D-01, 1.6D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.126974 6 Li s 14 -22.086089 1 Li s - 43 4.821187 3 H s 150 -4.630494 8 H s - 103 -4.107147 6 Li px 105 -4.047237 6 Li pz - 15 -2.895746 1 Li px 17 -2.895326 1 Li pz - 149 2.303591 8 H s 42 -2.258948 3 H s + 102 26.287365 6 Li s 14 -22.027353 1 Li s + 43 4.962557 3 H s 150 -4.772834 8 H s + 103 -4.142484 6 Li px 105 -4.081246 6 Li pz + 15 -2.839822 1 Li px 17 -2.834275 1 Li pz + 149 2.350624 8 H s 42 -2.310146 3 H s - Vector 60 Occ=0.000000D+00 E= 9.300030D-02 - MO Center= 2.7D-01, -7.7D-01, 2.6D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.365112D-02 + MO Center= 2.8D-01, -7.7D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.469549 1 Li s 98 -7.141404 6 Li s - 10 5.064049 1 Li s 73 -4.526964 5 Li s - 102 -4.536952 6 Li s 131 -4.525406 7 Li s - 33 2.754621 2 H s 53 2.741733 4 H s - 127 -2.559740 7 Li s 69 -2.539312 5 Li s + 14 14.831844 1 Li s 98 -7.514817 6 Li s + 10 5.636318 1 Li s 73 -4.949273 5 Li s + 131 -4.919794 7 Li s 102 -4.044308 6 Li s + 127 -2.639214 7 Li s 33 2.619712 2 H s + 69 -2.599557 5 Li s 53 2.582836 4 H s - Vector 61 Occ=0.000000D+00 E= 1.162969D-01 - MO Center= -2.0D-01, -3.9D-01, -2.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.182543D-01 + MO Center= -2.1D-01, -4.2D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.626426 6 Li s 14 2.497563 1 Li s - 143 -0.741423 7 Li dxz 85 -0.734291 5 Li dxz - 94 -0.680631 6 Li s 32 0.595795 2 H s - 52 0.584805 4 H s 68 -0.513750 5 Li pz - 124 -0.512212 7 Li px 65 -0.509284 5 Li s + 14 3.240299 1 Li s 102 -2.834541 6 Li s + 143 -0.708826 7 Li dxz 85 -0.703699 5 Li dxz + 94 -0.682336 6 Li s 15 0.559536 1 Li px + 17 0.548643 1 Li pz 32 0.541060 2 H s + 103 0.536625 6 Li px 105 0.526745 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.215777D-01 - MO Center= -3.9D-01, -8.6D-02, -3.8D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.210734D-01 + MO Center= -4.6D-01, -7.5D-02, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.937329 4 H s 32 0.924005 2 H s - 53 0.670797 4 H s 33 -0.661312 2 H s - 13 0.510634 1 Li pz 11 -0.499701 1 Li px - 83 -0.498538 5 Li dxx 146 0.492013 7 Li dzz - 84 0.377591 5 Li dxy 145 -0.375104 7 Li dyz + 52 -0.925349 4 H s 32 0.908862 2 H s + 83 -0.495392 5 Li dxx 146 0.491594 7 Li dzz + 53 0.484700 4 H s 13 0.475608 1 Li pz + 33 -0.469897 2 H s 11 -0.466205 1 Li px + 143 0.403012 7 Li dxz 142 -0.372010 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.305448D-01 - MO Center= -5.0D-01, -6.1D-01, -5.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.325284D-01 + MO Center= -5.4D-01, -6.3D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.991713 1 Li s 98 -2.814516 6 Li s - 127 -2.130257 7 Li s 69 -2.112165 5 Li s - 102 1.828647 6 Li s 33 1.713800 2 H s - 53 1.595015 4 H s 14 -1.539362 1 Li s - 6 -1.044057 1 Li s 11 1.039835 1 Li px + 10 5.396996 1 Li s 98 -3.020355 6 Li s + 127 -2.213182 7 Li s 69 -2.181958 5 Li s + 102 1.776571 6 Li s 33 1.698061 2 H s + 14 -1.640909 1 Li s 53 1.548053 4 H s + 6 -1.092822 1 Li s 11 1.082418 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.375927D-01 - MO Center= 8.3D-02, -7.3D-01, 7.5D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.352945D-01 + MO Center= 7.8D-02, -7.5D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.158158 4 H s 33 4.132412 2 H s - 131 1.100838 7 Li s 73 -1.091592 5 Li s - 13 -0.723939 1 Li pz 69 0.712327 5 Li s - 11 0.685034 1 Li px 116 0.668637 6 Li dyz - 127 -0.665005 7 Li s 113 -0.657679 6 Li dxy + 53 -4.270844 4 H s 33 4.228517 2 H s + 131 1.181821 7 Li s 73 -1.165488 5 Li s + 13 -0.778360 1 Li pz 69 0.773502 5 Li s + 52 0.753945 4 H s 32 -0.742837 2 H s + 11 0.736855 1 Li px 127 -0.707917 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.698187D-01 - MO Center= -2.2D-02, -5.4D-01, -1.1D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.696093D-01 + MO Center= 7.8D-02, -5.5D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.140127 4 H s 33 2.035014 2 H s - 131 1.126823 7 Li s 73 -1.028582 5 Li s - 142 0.729883 7 Li dxy 87 -0.704615 5 Li dyz - 86 0.631579 5 Li dyy 144 -0.607552 7 Li dyy - 84 -0.566123 5 Li dxy 65 0.559946 5 Li s + 53 2.240647 4 H s 33 -1.888963 2 H s + 131 -1.302183 7 Li s 73 0.912206 5 Li s + 142 -0.741152 7 Li dxy 87 0.706645 5 Li dyz + 86 -0.641495 5 Li dyy 113 -0.607032 6 Li dxy + 84 0.586684 5 Li dxy 65 -0.557596 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.706260D-01 - MO Center= -1.3D-01, -6.4D-01, -4.8D-02, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.704407D-01 + MO Center= -2.9D-01, -6.0D-01, -8.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.775454 1 Li s 14 2.258017 1 Li s - 69 -2.159129 5 Li s 127 -2.152296 7 Li s - 102 2.140984 6 Li s 73 -2.112514 5 Li s - 131 -2.094502 7 Li s 33 2.040363 2 H s - 53 1.938283 4 H s 98 -1.689810 6 Li s + 10 5.207217 1 Li s 14 2.625925 1 Li s + 73 -2.330705 5 Li s 69 -2.196820 5 Li s + 127 -2.178525 7 Li s 131 -2.167719 7 Li s + 102 2.105751 6 Li s 33 2.075416 2 H s + 98 -2.051395 6 Li s 53 1.720406 4 H s - Vector 67 Occ=0.000000D+00 E= 1.809520D-01 - MO Center= -3.4D-01, -7.4D-02, -3.4D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.798076D-01 + MO Center= -3.8D-01, -1.0D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.264072 5 Li s 131 -2.228826 7 Li s - 33 -1.713554 2 H s 53 1.680537 4 H s - 85 -0.998243 5 Li dxz 143 0.992166 7 Li dxz - 17 0.862166 1 Li pz 15 -0.852505 1 Li px - 84 -0.597791 5 Li dxy 145 0.598256 7 Li dyz + 73 2.242151 5 Li s 131 -2.223878 7 Li s + 33 -1.565267 2 H s 53 1.559661 4 H s + 85 -0.974889 5 Li dxz 143 0.970660 7 Li dxz + 17 0.931031 1 Li pz 15 -0.920182 1 Li px + 145 0.608193 7 Li dyz 84 -0.605113 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.071421D-01 - MO Center= -3.6D-01, -6.9D-01, -3.9D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.081091D-01 + MO Center= -2.6D-01, -8.8D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.112023 2 H s 53 -2.041642 4 H s - 69 -1.030915 5 Li s 84 -1.009275 5 Li dxy - 145 1.012271 7 Li dyz 127 1.005674 7 Li s - 9 -0.812170 1 Li pz 7 0.791974 1 Li px - 101 -0.750714 6 Li pz 99 0.730808 6 Li px + 10 4.612916 1 Li s 14 3.544024 1 Li s + 69 -2.270365 5 Li s 127 -1.932574 7 Li s + 33 1.884158 2 H s 73 -1.590711 5 Li s + 98 -1.515395 6 Li s 131 -1.487343 7 Li s + 11 1.276465 1 Li px 13 1.272589 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.090466D-01 - MO Center= -2.9D-01, -7.9D-01, -2.8D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.083550D-01 + MO Center= -3.7D-01, -7.2D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.258272 1 Li s 14 3.302916 1 Li s - 69 -1.909787 5 Li s 127 -1.901892 7 Li s - 53 1.283659 4 H s 33 1.275517 2 H s - 11 1.268885 1 Li px 13 1.255071 1 Li pz - 131 -1.216713 7 Li s 73 -1.184271 5 Li s + 53 2.379128 4 H s 33 -1.919532 2 H s + 127 -1.321135 7 Li s 145 -1.042810 7 Li dyz + 84 1.022322 5 Li dxy 7 -0.917078 1 Li px + 9 0.810705 1 Li pz 101 0.805739 6 Li pz + 10 0.731191 1 Li s 131 -0.725782 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.142292D-01 - MO Center= 3.7D-02, -9.8D-01, 5.5D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.138253D-01 + MO Center= -2.2D-02, -8.9D-01, 3.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.993482 4 H s 33 2.945364 2 H s - 14 1.951087 1 Li s 127 -1.723396 7 Li s - 69 -1.698379 5 Li s 94 -1.504840 6 Li s - 98 -1.499362 6 Li s 131 -1.319480 7 Li s - 73 -1.309141 5 Li s 114 1.251201 6 Li dxz + 53 2.750526 4 H s 33 2.698336 2 H s + 14 2.100071 1 Li s 127 -1.572161 7 Li s + 69 -1.540264 5 Li s 94 -1.469680 6 Li s + 98 -1.418331 6 Li s 114 1.193115 6 Li dxz + 131 -1.165220 7 Li s 73 -1.154001 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.245766D-01 - MO Center= 2.9D-01, -1.0D+00, 2.7D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.236899D-01 + MO Center= 2.2D-01, -9.6D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.899905 6 Li s 102 -3.408420 6 Li s - 73 2.134766 5 Li s 131 2.079724 7 Li s - 69 -1.673772 5 Li s 127 -1.636060 7 Li s - 33 -1.625614 2 H s 53 -1.532140 4 H s - 99 -1.115676 6 Li px 101 -1.100079 6 Li pz + 98 4.787178 6 Li s 102 -3.242536 6 Li s + 73 1.803169 5 Li s 131 1.784530 7 Li s + 69 -1.744259 5 Li s 127 -1.730176 7 Li s + 33 -1.325997 2 H s 53 -1.283199 4 H s + 99 -1.152248 6 Li px 101 -1.132005 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.317982D-01 - MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.339295D-01 + MO Center= -7.4D-01, -1.3D+00, -7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.991971 4 H s 33 1.942468 2 H s - 52 -1.747698 4 H s 32 1.727141 2 H s - 131 1.564129 7 Li s 73 -1.509393 5 Li s - 24 1.291320 1 Li dxx 29 -1.288773 1 Li dzz - 127 -0.937490 7 Li s 69 0.882905 5 Li s + 33 1.984297 2 H s 53 -1.981997 4 H s + 32 1.964982 2 H s 52 -1.963813 4 H s + 131 1.760371 7 Li s 73 -1.739385 5 Li s + 24 1.338110 1 Li dxx 29 -1.333641 1 Li dzz + 127 -1.106689 7 Li s 69 1.079191 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.491505D-01 - MO Center= 4.0D-02, -8.8D-01, 4.0D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.512936D-01 + MO Center= 3.9D-02, -9.7D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.846912 1 Li s 98 -4.364319 6 Li s - 33 3.824220 2 H s 53 3.805467 4 H s - 10 -2.902522 1 Li s 73 -2.063523 5 Li s - 131 -2.034160 7 Li s 6 -1.704435 1 Li s - 32 1.668520 2 H s 52 1.646631 4 H s + 14 6.070400 1 Li s 98 -4.599182 6 Li s + 33 3.605199 2 H s 53 3.597946 4 H s + 10 -2.293726 1 Li s 102 -2.003793 6 Li s + 73 -1.893918 5 Li s 131 -1.894772 7 Li s + 6 -1.835560 1 Li s 114 1.467876 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.609576D-01 - MO Center= 2.5D-01, -7.0D-01, 2.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.581657D-01 + MO Center= 1.4D-01, -6.5D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.391722 5 Li s 127 -2.402442 7 Li s - 53 -1.953050 4 H s 33 1.857267 2 H s - 131 1.539542 7 Li s 73 -1.476803 5 Li s - 87 -1.221142 5 Li dyz 142 1.202369 7 Li dxy - 116 1.118083 6 Li dyz 113 -1.098748 6 Li dxy + 127 -2.230990 7 Li s 69 2.206425 5 Li s + 53 -1.904388 4 H s 33 1.827874 2 H s + 131 1.376976 7 Li s 73 -1.326578 5 Li s + 87 -1.108178 5 Li dyz 142 1.093642 7 Li dxy + 116 1.068666 6 Li dyz 113 -1.060664 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.804121D-01 - MO Center= 4.2D-02, -9.0D-01, 5.7D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.817952D-01 + MO Center= 4.0D-02, -8.1D-01, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.075971 1 Li s 102 -3.327857 6 Li s - 33 -3.209858 2 H s 53 -3.183137 4 H s - 32 -2.940610 2 H s 52 -2.896184 4 H s - 98 -1.833697 6 Li s 94 1.688334 6 Li s - 11 1.539751 1 Li px 13 1.522702 1 Li pz + 10 6.166627 1 Li s 102 -4.429751 6 Li s + 33 -3.552150 2 H s 53 -3.550697 4 H s + 14 3.116748 1 Li s 32 -2.826555 2 H s + 52 -2.814979 4 H s 94 2.000951 6 Li s + 11 1.544523 1 Li px 13 1.527088 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.824347D-01 - MO Center= -7.4D-01, -7.8D-01, -7.3D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.852113D-01 + MO Center= -6.9D-01, -8.7D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.686087 1 Li s 73 -3.252416 5 Li s - 131 -3.263905 7 Li s 102 -3.050896 6 Li s - 98 1.359147 6 Li s 27 1.198768 1 Li dyy - 6 -0.997821 1 Li s 15 0.993006 1 Li px - 17 0.984422 1 Li pz 32 0.964500 2 H s + 14 11.018971 1 Li s 131 -3.746203 7 Li s + 73 -3.722362 5 Li s 102 -3.294956 6 Li s + 32 1.624157 2 H s 52 1.625700 4 H s + 10 -1.603236 1 Li s 98 1.374264 6 Li s + 27 1.356585 1 Li dyy 6 -1.168340 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.142499D-01 - MO Center= -9.9D-02, -2.5D-01, -8.5D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.139501D-01 + MO Center= 1.0D-01, -6.2D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.992703 1 Li s 10 -5.195291 1 Li s - 102 -4.583617 6 Li s 94 3.622307 6 Li s - 98 3.450178 6 Li s 95 -2.500955 6 Li px - 123 2.494083 7 Li s 127 2.498550 7 Li s - 69 2.467797 5 Li s 65 2.451583 5 Li s + 14 7.862609 1 Li s 102 -7.358587 6 Li s + 10 -5.738556 1 Li s 94 4.644547 6 Li s + 98 4.218074 6 Li s 95 -3.402269 6 Li px + 97 -3.307236 6 Li pz 6 -3.131895 1 Li s + 7 -2.860057 1 Li px 9 -2.826830 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.214667D-01 - MO Center= 1.6D-01, -8.1D-01, 1.4D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.209589D-01 + MO Center= 1.4D-01, 4.5D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.628363 4 H s 32 5.520452 2 H s - 131 4.244725 7 Li s 73 -4.103844 5 Li s - 53 -3.555119 4 H s 33 3.493094 2 H s - 97 -3.167664 6 Li pz 95 2.843010 6 Li px - 65 2.382343 5 Li s 123 -2.372004 7 Li s + 102 8.364534 6 Li s 14 -4.236491 1 Li s + 94 -2.895200 6 Li s 97 2.477258 6 Li pz + 131 -2.356828 7 Li s 95 2.198994 6 Li px + 7 1.958606 1 Li px 9 1.954799 1 Li pz + 73 -1.914557 5 Li s 26 1.782404 1 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.233140D-01 - MO Center= 3.2D-01, 3.9D-02, 3.2D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.222853D-01 + MO Center= 1.5D-01, -8.7D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.242732 6 Li s 14 -6.472491 1 Li s - 94 -3.883230 6 Li s 95 3.111672 6 Li px - 97 2.818705 6 Li pz 98 -2.518471 6 Li s - 7 2.478576 1 Li px 9 2.413445 1 Li pz - 73 -2.034193 5 Li s 114 -1.910369 6 Li dxz + 32 5.522900 2 H s 52 -5.537246 4 H s + 73 -4.367308 5 Li s 131 4.138774 7 Li s + 33 3.615957 2 H s 53 -3.608131 4 H s + 95 3.173020 6 Li px 97 -3.004924 6 Li pz + 65 2.390197 5 Li s 123 -2.277000 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.417596D-01 - MO Center= 4.6D-02, -3.8D-02, 4.7D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.412939D-01 + MO Center= 4.2D-02, -1.3D-01, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.145029 6 Li s 14 -7.244949 1 Li s - 98 -2.577863 6 Li s 26 2.543567 1 Li dxz - 94 -2.294546 6 Li s 95 1.772680 6 Li px - 97 1.755562 6 Li pz 7 1.620636 1 Li px - 9 1.612266 1 Li pz 114 -1.544602 6 Li dxz + 102 8.104321 6 Li s 14 -6.917692 1 Li s + 26 2.652661 1 Li dxz 98 -2.330646 6 Li s + 94 -2.243133 6 Li s 95 1.775810 6 Li px + 97 1.766110 6 Li pz 7 1.639883 1 Li px + 9 1.630733 1 Li pz 114 -1.506572 6 Li dxz - Vector 81 Occ=0.000000D+00 E= 3.583909D-01 - MO Center= -8.7D-01, -6.7D-01, -8.5D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.611622D-01 + MO Center= -6.1D-01, 3.7D-01, -4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.856637 5 Li s 131 -4.832895 7 Li s - 127 2.773972 7 Li s 69 -2.731481 5 Li s - 123 2.151808 7 Li s 65 -2.074775 5 Li s - 28 -1.744225 1 Li dyz 25 1.722205 1 Li dxy - 15 -1.496172 1 Li px 17 1.486395 1 Li pz + 14 7.953571 1 Li s 102 -6.326775 6 Li s + 123 -2.988433 7 Li s 65 -2.620843 5 Li s + 127 -1.801352 7 Li s 98 1.651605 6 Li s + 6 -1.612381 1 Li s 144 1.379083 7 Li dyy + 69 -1.366448 5 Li s 86 1.238993 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.622171D-01 - MO Center= -4.8D-01, 3.6D-01, -4.4D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.618546D-01 + MO Center= -7.3D-01, -5.4D-01, -9.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.836160 1 Li s 102 -6.763062 6 Li s - 65 -2.877447 5 Li s 123 -2.845866 7 Li s - 98 1.929295 6 Li s 69 -1.711485 5 Li s - 127 -1.651105 7 Li s 6 -1.591865 1 Li s - 86 1.340403 5 Li dyy 144 1.340629 7 Li dyy + 131 -6.384267 7 Li s 73 6.274581 5 Li s + 69 -2.998418 5 Li s 127 2.788911 7 Li s + 65 -2.768665 5 Li s 123 2.370527 7 Li s + 17 1.892905 1 Li pz 28 -1.872555 1 Li dyz + 25 1.837071 1 Li dxy 9 -1.728266 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.690396D-01 - MO Center= -1.0D-01, 3.0D-01, -1.6D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.675207D-01 + MO Center= -2.8D-01, 9.6D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.067533 5 Li s 131 -8.087422 7 Li s - 65 -2.542703 5 Li s 123 2.492742 7 Li s - 17 1.540633 1 Li pz 15 -1.498399 1 Li px - 76 1.395504 5 Li pz 132 -1.386007 7 Li px - 69 -1.295497 5 Li s 86 1.293299 5 Li dyy + 73 7.158487 5 Li s 131 -7.159163 7 Li s + 65 -2.140137 5 Li s 123 2.150276 7 Li s + 17 1.320359 1 Li pz 15 -1.303316 1 Li px + 76 1.289795 5 Li pz 132 -1.285121 7 Li px + 9 -1.247432 1 Li pz 7 1.235044 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.814787D-01 - MO Center= -6.2D-02, -8.5D-01, -6.7D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.813461D-01 + MO Center= -5.8D-02, -6.3D-01, -5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.322429 1 Li s 102 -3.956495 6 Li s - 94 -2.146685 6 Li s 32 1.877310 2 H s - 52 1.879138 4 H s 98 -1.514252 6 Li s - 115 0.959528 6 Li dyy 65 0.905237 5 Li s - 123 0.905048 7 Li s 6 0.899977 1 Li s + 14 5.241307 1 Li s 102 -3.880856 6 Li s + 94 -1.850975 6 Li s 32 1.806776 2 H s + 52 1.793854 4 H s 98 -1.326313 6 Li s + 65 0.938348 5 Li s 123 0.939097 7 Li s + 124 -0.881619 7 Li px 68 -0.864822 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.864915D-01 - MO Center= -3.6D-01, 3.8D-01, -3.1D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.863414D-01 + MO Center= -2.9D-01, 1.6D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.108612 7 Li s 73 2.093578 5 Li s - 124 0.792019 7 Li px 68 -0.787215 5 Li pz - 15 -0.671104 1 Li px 17 0.666285 1 Li pz - 121 -0.664503 7 Li py 63 0.655078 5 Li py - 32 -0.633371 2 H s 52 0.625504 4 H s + 131 -0.994831 7 Li s 73 0.943085 5 Li s + 121 -0.719993 7 Li py 63 0.715425 5 Li py + 126 -0.709163 7 Li pz 66 0.698408 5 Li px + 28 -0.642191 1 Li dyz 25 0.629611 1 Li dxy + 129 -0.625236 7 Li py 71 0.618922 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.900913D-01 - MO Center= 4.5D-01, -7.4D-01, 3.5D-01, r^2= 9.8D+00 + Vector 86 Occ=0.000000D+00 E= 3.891464D-01 + MO Center= 3.7D-01, -4.1D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.191422 2 H s 53 -1.121799 4 H s - 9 0.635029 1 Li pz 7 -0.625718 1 Li px - 66 -0.583883 5 Li px 93 -0.574402 6 Li pz - 101 -0.576916 6 Li pz 126 0.562628 7 Li pz - 87 -0.548068 5 Li dyz 31 0.540774 2 H s + 33 0.932875 2 H s 53 -0.869713 4 H s + 128 -0.547364 7 Li px 72 0.535587 5 Li pz + 93 -0.532983 6 Li pz 101 -0.525897 6 Li pz + 127 -0.525536 7 Li s 91 0.512668 6 Li px + 64 0.501070 5 Li pz 120 -0.496939 7 Li px - Vector 87 Occ=0.000000D+00 E= 3.932045D-01 - MO Center= 6.1D-02, -9.4D-01, 1.6D-01, r^2= 9.8D+00 + Vector 87 Occ=0.000000D+00 E= 3.959942D-01 + MO Center= -3.3D-01, -9.3D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.329029 1 Li s 10 -2.306570 1 Li s - 6 -1.963569 1 Li s 102 -1.905135 6 Li s - 26 -1.522982 1 Li dxz 98 1.351046 6 Li s - 114 0.978408 6 Li dxz 94 0.782185 6 Li s - 11 -0.773798 1 Li px 13 -0.758728 1 Li pz + 94 1.957924 6 Li s 53 1.525240 4 H s + 33 1.489472 2 H s 69 -1.342440 5 Li s + 14 -1.327164 1 Li s 127 -1.315491 7 Li s + 115 -1.271036 6 Li dyy 98 1.254002 6 Li s + 73 1.145039 5 Li s 102 -1.095565 6 Li s - Vector 88 Occ=0.000000D+00 E= 3.997809D-01 - MO Center= -4.1D-01, -3.3D-01, -4.3D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.022319D-01 + MO Center= -1.2D-01, -4.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.235251 1 Li s 10 -4.592854 1 Li s - 6 -3.559214 1 Li s 69 2.646076 5 Li s - 127 2.650036 7 Li s 102 -2.446192 6 Li s - 53 -2.391648 4 H s 33 -2.359998 2 H s - 112 1.832665 6 Li dxx 7 -1.813331 1 Li px + 14 6.710672 1 Li s 10 -5.091229 1 Li s + 6 -3.999632 1 Li s 102 -3.332507 6 Li s + 127 2.239258 7 Li s 69 2.222338 5 Li s + 98 2.016605 6 Li s 53 -1.981771 4 H s + 33 -1.967517 2 H s 26 -1.796466 1 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.082128D-01 - MO Center= 5.1D-02, 7.7D-01, 3.9D-02, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.097894D-01 + MO Center= 1.1D-01, 5.9D-01, 9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.709031 1 Li s 73 -5.837816 5 Li s - 131 -5.855052 7 Li s 94 -1.900438 6 Li s - 112 1.906300 6 Li dxx 117 1.905116 6 Li dzz - 6 -1.846183 1 Li s 16 1.751325 1 Li py - 98 -1.673229 6 Li s 10 -1.651944 1 Li s + 14 12.245820 1 Li s 131 -5.644267 7 Li s + 73 -5.615365 5 Li s 6 -2.225309 1 Li s + 10 -2.152066 1 Li s 112 2.086999 6 Li dxx + 117 2.083250 6 Li dzz 7 -1.779153 1 Li px + 16 1.783404 1 Li py 9 -1.752336 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.215352D-01 - MO Center= 1.3D-02, -4.2D-01, -1.4D-02, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.183828D-01 + MO Center= -8.9D-02, -3.9D-01, -9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.706739 2 H s 52 -2.690305 4 H s - 95 2.547988 6 Li px 97 -2.558991 6 Li pz - 112 -1.290711 6 Li dxx 117 1.256786 6 Li dzz - 73 1.196733 5 Li s 66 -1.183180 5 Li px - 126 1.167497 7 Li pz 131 -1.162527 7 Li s + 97 -2.416096 6 Li pz 95 2.392648 6 Li px + 32 2.350901 2 H s 52 -2.333209 4 H s + 66 -1.409131 5 Li px 126 1.411059 7 Li pz + 53 -1.297948 4 H s 33 1.268611 2 H s + 112 -1.222022 6 Li dxx 73 1.188178 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.284537D-01 - MO Center= 7.8D-01, -1.4D+00, 7.6D-01, r^2= 7.4D+00 + Vector 91 Occ=0.000000D+00 E= 4.285361D-01 + MO Center= 6.3D-01, -1.2D+00, 6.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.285109 6 Li s 52 -1.956245 4 H s - 32 -1.908356 2 H s 96 -1.557647 6 Li py - 97 -1.277151 6 Li pz 95 -1.236449 6 Li px - 92 1.137963 6 Li py 131 -1.088706 7 Li s - 73 -1.071343 5 Li s 117 0.961300 6 Li dzz + 102 2.472835 6 Li s 96 -1.524812 6 Li py + 14 -1.417875 1 Li s 32 -1.412230 2 H s + 52 -1.417274 4 H s 26 -1.400650 1 Li dxz + 97 -1.308445 6 Li pz 95 -1.299611 6 Li px + 6 -1.152074 1 Li s 92 1.071497 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.367381D-01 - MO Center= -8.0D-01, -9.8D-01, -7.8D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.378773D-01 + MO Center= -6.4D-01, -1.0D+00, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.869834 1 Li s 73 -2.816060 5 Li s - 131 -2.812845 7 Li s 26 2.511839 1 Li dxz - 8 -2.406512 1 Li py 102 -1.902350 6 Li s - 32 -1.736180 2 H s 52 -1.709379 4 H s - 114 -1.448475 6 Li dxz 126 -1.379458 7 Li pz + 14 8.177888 1 Li s 131 -3.091111 7 Li s + 73 -3.036387 5 Li s 26 2.482593 1 Li dxz + 52 -2.443373 4 H s 8 -2.294548 1 Li py + 32 -2.230941 2 H s 102 -1.709392 6 Li s + 146 1.525230 7 Li dzz 7 1.479636 1 Li px - Vector 93 Occ=0.000000D+00 E= 4.443121D-01 - MO Center= -3.1D-01, -1.7D-01, -3.8D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.391901D-01 + MO Center= -2.6D-01, -3.2D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.625568 1 Li px 9 -3.629086 1 Li pz - 83 -2.260048 5 Li dxx 146 2.230235 7 Li dzz - 28 -2.085850 1 Li dyz 66 2.095813 5 Li px - 126 -2.087061 7 Li pz 25 2.058484 1 Li dxy - 67 1.955124 5 Li py 33 -1.903180 2 H s + 9 -3.764516 1 Li pz 7 3.577121 1 Li px + 83 -2.183625 5 Li dxx 33 -2.152700 2 H s + 25 2.062749 1 Li dxy 28 -2.046692 1 Li dyz + 53 2.046479 4 H s 146 2.017528 7 Li dzz + 66 1.942432 5 Li px 67 1.865888 5 Li py - Vector 94 Occ=0.000000D+00 E= 4.490622D-01 - MO Center= -6.8D-01, -1.2D+00, -6.0D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.502519D-01 + MO Center= -6.5D-01, -1.4D+00, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.632113 4 H s 14 2.588601 1 Li s - 32 2.597407 2 H s 29 2.284217 1 Li dzz - 24 2.233180 1 Li dxx 10 -1.946891 1 Li s - 95 1.936280 6 Li px 97 1.933712 6 Li pz - 112 -1.777622 6 Li dxx 117 -1.778623 6 Li dzz + 14 3.630997 1 Li s 52 2.505812 4 H s + 32 2.451775 2 H s 29 2.344483 1 Li dzz + 24 2.315535 1 Li dxx 95 2.177785 6 Li px + 97 2.155998 6 Li pz 10 -2.063624 1 Li s + 112 -1.858414 6 Li dxx 117 -1.846112 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.742490D-01 - MO Center= -3.3D-01, -1.1D-01, -2.8D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.729449D-01 + MO Center= -7.9D-02, -6.3D-01, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.009792 1 Li dxx 29 3.018051 1 Li dzz - 32 -2.937781 2 H s 52 -2.757899 4 H s - 9 2.606877 1 Li pz 7 2.582079 1 Li px - 6 -2.514580 1 Li s 114 -1.906269 6 Li dxz - 27 1.761437 1 Li dyy 33 1.669344 2 H s + 32 4.869047 2 H s 52 -4.491479 4 H s + 33 -2.215893 2 H s 131 -2.062554 7 Li s + 53 2.035678 4 H s 73 1.989725 5 Li s + 127 1.320983 7 Li s 69 -1.255025 5 Li s + 125 1.122070 7 Li py 142 1.081631 7 Li dxy - Vector 96 Occ=0.000000D+00 E= 4.753954D-01 - MO Center= 6.2D-02, -8.4D-01, 4.5D-03, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.735782D-01 + MO Center= -2.3D-01, -1.7D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.855876 4 H s 32 4.738197 2 H s - 53 2.174232 4 H s 33 -2.104226 2 H s - 131 -1.923545 7 Li s 73 1.904162 5 Li s - 69 -1.234715 5 Li s 127 1.222605 7 Li s - 67 -1.102479 5 Li py 125 1.097317 7 Li py + 52 -3.237459 4 H s 24 3.047314 1 Li dxx + 29 2.973135 1 Li dzz 32 -2.658925 2 H s + 7 2.641701 1 Li px 9 2.511179 1 Li pz + 6 -2.447596 1 Li s 114 -1.932506 6 Li dxz + 27 1.757972 1 Li dyy 95 1.597502 6 Li px - Vector 97 Occ=0.000000D+00 E= 5.157750D-01 - MO Center= 1.6D-01, 3.8D-01, 1.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.177230D-01 + MO Center= 1.9D-01, 6.0D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.837576 6 Li s 14 -3.382250 1 Li s - 53 2.662383 4 H s 33 2.605750 2 H s - 32 -2.499168 2 H s 52 -2.489592 4 H s - 10 2.370846 1 Li s 42 -2.081767 3 H s - 98 -2.009203 6 Li s 127 -1.930901 7 Li s + 102 4.303720 6 Li s 14 -3.675161 1 Li s + 10 2.580121 1 Li s 53 2.563231 4 H s + 52 -2.444037 4 H s 33 2.384961 2 H s + 32 -2.358730 2 H s 42 -2.269005 3 H s + 149 2.072417 8 H s 98 -1.979286 6 Li s + + Vector 98 Occ=0.000000D+00 E= 5.192244D-01 + MO Center= 1.8D-01, 1.1D+00, 1.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.152020 7 Li s 73 2.094150 5 Li s + 7 1.736076 1 Li px 9 -1.738084 1 Li pz + 68 -1.556761 5 Li pz 124 1.424754 7 Li px + 33 1.347985 2 H s 66 1.252697 5 Li px + 25 1.236161 1 Li dxy 28 -1.190646 1 Li dyz + + Vector 99 Occ=0.000000D+00 E= 5.355230D-01 + MO Center= 1.5D-01, 9.3D-01, 1.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.745072 6 Li s 14 -5.488609 1 Li s + 95 2.351845 6 Li px 97 2.326150 6 Li pz + 149 1.932928 8 H s 112 -1.827278 6 Li dxx + 9 1.817306 1 Li pz 117 -1.810134 6 Li dzz + 7 1.776320 1 Li px 43 1.762104 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.645791D-01 + MO Center= -8.1D-02, 4.7D-01, -8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.022092 1 Li s 102 -6.166070 6 Li s + 98 -4.510385 6 Li s 33 3.258103 2 H s + 53 3.263315 4 H s 43 -2.825296 3 H s + 42 2.783198 3 H s 150 2.677015 8 H s + 10 2.490933 1 Li s 149 -2.332925 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.760089D-01 + MO Center= -5.9D-01, -1.1D+00, -5.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.165003 1 Li pz 7 2.123550 1 Li px + 33 1.878854 2 H s 53 -1.861978 4 H s + 65 -1.732010 5 Li s 123 1.735462 7 Li s + 52 1.493873 4 H s 32 -1.475593 2 H s + 73 -1.394000 5 Li s 131 1.380846 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.257761D-01 + MO Center= -7.8D-02, -3.3D-01, -7.6D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.485042 1 Li s 94 3.339956 6 Li s + 6 2.658284 1 Li s 131 -2.604812 7 Li s + 73 -2.564619 5 Li s 29 -2.269460 1 Li dzz + 8 -2.253773 1 Li py 24 -2.253083 1 Li dxx + 27 -2.055133 1 Li dyy 68 1.888094 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.487259D-01 + MO Center= 3.1D-01, -9.7D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.911674 4 H s 32 3.696802 2 H s + 65 1.196432 5 Li s 97 -1.106632 6 Li pz + 123 -1.060353 7 Li s 95 0.940384 6 Li px + 33 -0.808501 2 H s 53 0.793420 4 H s + 68 0.762093 5 Li pz 117 0.735640 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.530456D-01 + MO Center= 1.1D-01, -8.5D-01, 2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.053224 6 Li s 14 2.452687 1 Li s + 10 2.084076 1 Li s 32 -2.082289 2 H s + 52 -1.633680 4 H s 98 -1.541130 6 Li s + 102 -1.431866 6 Li s 95 -1.252788 6 Li px + 123 1.236735 7 Li s 7 -1.152936 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.776703D-01 + MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.445975 1 Li pz 7 2.386137 1 Li px + 32 1.461984 2 H s 52 -1.436869 4 H s + 29 -1.417518 1 Li dzz 24 1.382309 1 Li dxx + 28 -1.064613 1 Li dyz 25 1.058526 1 Li dxy + 127 -0.968907 7 Li s 69 0.955162 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.107042D-01 + MO Center= 1.1D-01, 1.7D-01, 5.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.904426 1 Li s 52 1.657843 4 H s + 32 1.635163 2 H s 102 -1.337588 6 Li s + 7 -1.105326 1 Li px 94 1.091940 6 Li s + 98 1.085280 6 Li s 65 -1.043193 5 Li s + 9 -1.036007 1 Li pz 10 -1.035475 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.192088D-01 + MO Center= 2.7D-01, 1.9D-01, 2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.786802 7 Li s 65 0.769653 5 Li s + 112 0.729234 6 Li dxx 117 -0.726963 6 Li dzz + 95 -0.612410 6 Li px 37 -0.607767 2 H px + 73 -0.607180 5 Li s 59 0.601609 4 H pz + 97 0.599881 6 Li pz 131 0.580618 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.255889D-01 + MO Center= 2.3D-01, 1.8D+00, 2.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.485583 4 H s 98 1.489491 6 Li s + 32 1.443923 2 H s 123 -1.144930 7 Li s + 65 -1.128415 5 Li s 33 -0.952758 2 H s + 53 -0.946313 4 H s 10 -0.845324 1 Li s + 14 -0.838350 1 Li s 73 0.739871 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.357152D-01 + MO Center= 2.5D-01, 1.6D+00, 2.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.997196 2 H s 52 -0.980130 4 H s + 47 0.706143 3 H px 49 -0.706870 3 H pz + 154 -0.687868 8 H px 156 0.688328 8 H pz + 123 -0.608554 7 Li s 65 0.586138 5 Li s + 127 -0.562061 7 Li s 69 0.554121 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.518922D-01 + MO Center= 2.5D-01, 1.9D+00, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.529783 6 Li s 32 -1.237832 2 H s + 52 -1.227595 4 H s 102 -1.073850 6 Li s + 155 1.059662 8 H py 48 -1.020051 3 H py + 95 -0.963575 6 Li px 97 -0.941523 6 Li pz + 98 0.863904 6 Li s 10 -0.838730 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.994984D-01 + MO Center= 1.8D-01, -4.9D-01, 1.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.367798 6 Li s 115 -1.177112 6 Li dyy + 33 1.161528 2 H s 53 1.164479 4 H s + 32 -0.966951 2 H s 52 -0.963973 4 H s + 123 -0.810714 7 Li s 65 -0.800449 5 Li s + 102 0.785398 6 Li s 69 -0.727142 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.127024D+00 + MO Center= -3.8D-01, 1.2D-01, -7.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.075161 5 Li dxy 139 -0.972054 7 Li dyz + 65 0.724457 5 Li s 123 -0.706735 7 Li s + 79 0.550313 5 Li dxz 84 -0.530640 5 Li dxy + 77 -0.499319 5 Li dxx 140 0.484449 7 Li dzz + 145 0.474827 7 Li dyz 53 -0.472364 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.129030D+00 + MO Center= -6.8D-01, 1.4D-01, -3.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.847664 1 Li s 139 -1.216287 7 Li dyz + 78 -1.125438 5 Li dxy 10 1.056009 1 Li s + 73 -0.826902 5 Li s 131 -0.811868 7 Li s + 94 -0.784629 6 Li s 145 0.662618 7 Li dyz + 6 -0.632030 1 Li s 137 -0.623117 7 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.143455D+00 + MO Center= -4.2D-01, 1.2D-01, -5.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.950590 5 Li dxz 137 -0.924479 7 Li dxz + 33 0.611774 2 H s 53 -0.613033 4 H s + 85 -0.503063 5 Li dxz 143 0.486491 7 Li dxz + 80 -0.473674 5 Li dyy 77 0.458231 5 Li dxx + 138 0.453007 7 Li dyy 140 -0.437356 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.149540D+00 + MO Center= -4.2D-01, -1.2D-01, -2.8D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.231365 1 Li s 10 2.138121 1 Li s + 98 -1.331865 6 Li s 137 -0.965741 7 Li dxz + 79 -0.923275 5 Li dxz 14 -0.800924 1 Li s + 123 -0.752789 7 Li s 65 -0.730147 5 Li s + 27 -0.683590 1 Li dyy 143 0.611025 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.161244D+00 + MO Center= 8.8D-02, -7.4D-01, 2.1D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.400714 1 Li s 10 2.778194 1 Li s + 27 -1.440531 1 Li dyy 65 -1.367269 5 Li s + 24 -1.302416 1 Li dxx 29 -1.304196 1 Li dzz + 123 -1.305627 7 Li s 69 -1.234042 5 Li s + 127 -1.214206 7 Li s 108 1.149876 6 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.162585D+00 + MO Center= -4.7D-01, -8.2D-02, -4.7D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.511307 7 Li s 65 1.428184 5 Li s + 9 1.065018 1 Li pz 7 -1.026510 1 Li px + 53 0.993523 4 H s 33 -0.907282 2 H s + 78 -0.850560 5 Li dxy 139 0.848808 7 Li dyz + 145 -0.845044 7 Li dyz 84 0.839694 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.164920D+00 + MO Center= 3.8D-01, -7.9D-01, 4.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.278497 6 Li s 33 -1.845117 2 H s + 53 -1.829592 4 H s 102 -1.785712 6 Li s + 98 1.548984 6 Li s 115 -1.355624 6 Li dyy + 6 -1.085463 1 Li s 52 -0.922530 4 H s + 32 -0.917729 2 H s 131 0.883309 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.174624D+00 + MO Center= 3.7D-01, -1.1D+00, 1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.375799 6 Li s 65 1.837455 5 Li s + 98 1.625140 6 Li s 123 1.467966 7 Li s + 115 -1.223589 6 Li dyy 112 -1.204259 6 Li dxx + 10 -1.176662 1 Li s 117 -1.119515 6 Li dzz + 107 0.912933 6 Li dxy 110 0.836226 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.175637D+00 + MO Center= -3.3D-02, -5.7D-01, 1.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.728068 7 Li s 65 -2.474191 5 Li s + 73 1.604809 5 Li s 131 -1.557541 7 Li s + 52 1.492706 4 H s 32 -1.467083 2 H s + 33 -1.277623 2 H s 53 1.182313 4 H s + 127 1.049035 7 Li s 69 -1.004561 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.181874D+00 + MO Center= -1.6D-01, -2.1D-01, -1.7D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.734303 5 Li dzz 135 -0.737320 7 Li dxx + 110 0.672468 6 Li dyz 107 -0.654983 6 Li dxy + 127 0.656226 7 Li s 116 -0.631590 6 Li dyz + 113 0.619968 6 Li dxy 69 -0.615335 5 Li s + 131 -0.541575 7 Li s 73 0.536951 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.185858D+00 + MO Center= 1.9D-01, -7.8D-01, 2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.353500 6 Li s 14 1.232964 1 Li s + 114 1.222819 6 Li dxz 108 -1.164067 6 Li dxz + 6 -1.137054 1 Li s 102 -0.842298 6 Li s + 53 0.738736 4 H s 33 0.725882 2 H s + 123 -0.679247 7 Li s 32 0.673739 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.195293D+00 + MO Center= -5.7D-01, -8.3D-01, -5.8D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.034788 6 Li s 98 -1.572862 6 Li s + 112 -1.157065 6 Li dxx 33 1.150875 2 H s + 117 -1.156095 6 Li dzz 53 1.135766 4 H s + 115 -0.934747 6 Li dyy 14 0.852939 1 Li s + 10 -0.845617 1 Li s 65 -0.837183 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.200479D+00 + MO Center= 5.6D-01, -1.1D+00, 5.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.696916 5 Li s 123 -1.684004 7 Li s + 107 -1.146075 6 Li dxy 110 1.134973 6 Li dyz + 33 -0.817182 2 H s 53 0.819335 4 H s + 86 -0.785696 5 Li dyy 144 0.779510 7 Li dyy + 32 -0.767848 2 H s 52 0.761703 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.215043D+00 + MO Center= -4.2D-01, -8.7D-01, -4.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.262655 6 Li s 123 -2.359453 7 Li s + 65 -2.314060 5 Li s 6 -2.146979 1 Li s + 98 1.955093 6 Li s 102 -1.529447 6 Li s + 26 -1.297774 1 Li dxz 115 -1.244036 6 Li dyy + 69 -1.058294 5 Li s 127 -1.053031 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.244807D+00 + MO Center= -8.9D-01, -1.3D+00, -8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.378967 5 Li s 123 -1.378950 7 Li s + 33 1.370859 2 H s 53 -1.309120 4 H s + 73 -1.067054 5 Li s 131 1.062191 7 Li s + 32 -1.051770 2 H s 52 0.974758 4 H s + 25 -0.867759 1 Li dxy 19 0.859175 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.248839D+00 + MO Center= -7.7D-01, -1.2D+00, -7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.651461 1 Li s 22 -1.094667 1 Li dyz + 19 -1.059700 1 Li dxy 52 0.925864 4 H s + 32 0.844687 2 H s 53 -0.819441 4 H s + 6 -0.772865 1 Li s 33 -0.712121 2 H s + 28 0.666869 1 Li dyz 25 0.617446 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.282117D+00 + MO Center= -7.8D-01, -1.1D+00, -7.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.477024 6 Li s 10 -2.070276 1 Li s + 6 -1.805703 1 Li s 20 1.541248 1 Li dxz + 115 -1.264806 6 Li dyy 112 -1.251781 6 Li dxx + 117 -1.246467 6 Li dzz 26 -1.150239 1 Li dxz + 69 1.115019 5 Li s 127 1.120560 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.328060D+00 + MO Center= 2.5D-01, 2.5D+00, 2.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.424159 3 H s 148 -6.437228 8 H s + 47 2.794538 3 H px 49 2.784214 3 H pz + 154 2.777188 8 H px 156 2.767588 8 H pz + 14 1.589597 1 Li s 102 -1.547497 6 Li s + 65 -1.336465 5 Li s 123 -1.306956 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.332149D+00 + MO Center= -9.2D-01, -1.2D+00, -9.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.861743 7 Li s 65 1.822735 5 Li s + 28 1.440646 1 Li dyz 25 -1.418835 1 Li dxy + 9 1.254486 1 Li pz 7 -1.217523 1 Li px + 22 -1.172156 1 Li dyz 19 1.153010 1 Li dxy + 29 0.742582 1 Li dzz 24 -0.713036 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.383837D+00 + MO Center= 1.5D-01, -6.0D-01, 1.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.817459 5 Li s 123 1.803665 7 Li s + 148 -1.569994 8 H s 14 1.545779 1 Li s + 41 1.488099 3 H s 102 -1.122517 6 Li s + 98 -1.065190 6 Li s 81 0.889900 5 Li dyz + 136 0.879083 7 Li dxy 83 -0.868306 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.442108D+00 + MO Center= 2.8D-01, -9.7D-01, 2.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.771010 5 Li s 123 -4.744223 7 Li s + 83 -1.784457 5 Li dxx 146 1.782774 7 Li dzz + 86 -1.679933 5 Li dyy 144 1.671658 7 Li dyy + 88 -1.595571 5 Li dzz 141 1.588598 7 Li dxx + 80 -1.016781 5 Li dyy 138 1.014607 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.482399D+00 + MO Center= -3.9D-01, -4.7D-01, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.479406 5 Li s 123 12.441687 7 Li s + 6 10.638996 1 Li s 94 8.626126 6 Li s + 88 -4.232192 5 Li dzz 141 -4.218123 7 Li dxx + 83 -4.150757 5 Li dxx 86 -4.169771 5 Li dyy + 144 -4.157196 7 Li dyy 146 -4.145899 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506278D+00 + MO Center= -4.9D-01, 1.2D-01, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.206504 5 Li s 123 -15.205169 7 Li s + 88 -5.035734 5 Li dzz 141 5.034348 7 Li dxx + 86 -4.983480 5 Li dyy 144 4.981044 7 Li dyy + 83 -4.939101 5 Li dxx 146 4.940751 7 Li dzz + 61 -2.619440 5 Li s 77 -2.624828 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.543909D+00 + MO Center= 5.7D-01, -1.1D+00, 5.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.564480 6 Li s 65 -8.420150 5 Li s + 123 -8.445255 7 Li s 112 -6.991767 6 Li dxx + 117 -6.981628 6 Li dzz 115 -6.442551 6 Li dyy + 6 3.668008 1 Li s 109 -3.554818 6 Li dyy + 90 -3.439749 6 Li s 106 -3.150929 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.597360D+00 + MO Center= -7.1D-01, -1.2D+00, -7.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.503401 1 Li s 24 -7.372513 1 Li dxx + 29 -7.370554 1 Li dzz 94 -7.131822 6 Li s + 27 -6.889240 1 Li dyy 123 -5.918540 7 Li s + 65 -5.867984 5 Li s 2 -3.608350 1 Li s + 21 -3.595154 1 Li dyy 18 -3.400960 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.238902D+00 + MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.766863 1 Li s 148 1.894046 8 H s + 131 -1.846532 7 Li s 73 -1.833517 5 Li s + 147 -1.222459 8 H s 149 -1.221203 8 H s + 42 -1.079925 3 H s 41 1.069446 3 H s + 40 -1.012382 3 H s 43 0.688257 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.344218D+00 + MO Center= 2.9D-01, 2.9D+00, 3.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.265302 6 Li s 41 3.800095 3 H s + 148 -3.492343 8 H s 14 -3.287257 1 Li s + 42 -2.296151 3 H s 149 2.026093 8 H s + 43 1.825243 3 H s 150 -1.638198 8 H s + 40 -1.194179 3 H s 147 0.981569 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.371847D+00 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.955519 4 H s 32 2.912360 2 H s + 51 -1.999767 4 H s 31 -1.973607 2 H s + 53 -1.928756 4 H s 33 -1.913719 2 H s + 98 1.570895 6 Li s 50 1.170663 4 H s + 30 1.155359 2 H s 10 -0.908767 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.393429D+00 + MO Center= 1.9D-01, -1.3D+00, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.137717 2 H s 52 -3.100915 4 H s + 31 -2.021724 2 H s 51 1.994757 4 H s + 33 -1.463479 2 H s 53 1.434270 4 H s + 30 1.175820 2 H s 50 -1.160094 4 H s + 97 -0.658571 6 Li pz 95 0.652366 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.225742D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.660939 1 Li s 148 0.618660 8 H s + 41 0.591409 3 H s 44 0.523717 3 H px + 46 0.521643 3 H pz 151 -0.517370 8 H px + 153 -0.516044 8 H pz 42 -0.433730 3 H s + 123 -0.430670 7 Li s 65 -0.424914 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.524234D+00 + MO Center= 3.6D-01, 2.9D+00, 3.7D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.612565 8 H px 153 -0.614876 8 H pz + 44 0.569837 3 H px 46 -0.572366 3 H pz + 65 -0.443046 5 Li s 123 0.439835 7 Li s + 131 0.425703 7 Li s 73 -0.419960 5 Li s + 127 -0.408652 7 Li s 69 0.405631 5 Li s + + Vector 143 Occ=0.000000D+00 E= 3.546318D+00 + MO Center= 3.6D-01, 2.9D+00, 3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.874385 8 H py 123 0.812499 7 Li s + 45 0.793700 3 H py 65 0.795518 5 Li s + 6 -0.553018 1 Li s 102 0.545075 6 Li s + 155 -0.448473 8 H py 48 -0.412842 3 H py + 27 0.405647 1 Li dyy 29 0.368088 1 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.739193D+00 + MO Center= 1.9D-01, -1.2D+00, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.056126 2 H s 52 -1.060232 4 H s + 55 0.785913 4 H py 35 -0.781166 2 H py + 58 -0.531836 4 H py 38 0.528945 2 H py + 56 0.388386 4 H pz 34 -0.378419 2 H px + 97 -0.350612 6 Li pz 95 0.340207 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.758543D+00 + MO Center= 1.7D-01, -1.2D+00, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.842712 2 H s 52 0.836242 4 H s + 94 -0.807629 6 Li s 35 -0.783253 2 H py + 55 -0.773631 4 H py 38 0.537957 2 H py + 58 0.531036 4 H py 95 0.467931 6 Li px + 10 -0.456713 1 Li s 97 0.456532 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.817655D+00 + MO Center= 4.1D-02, -1.1D+00, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.928063 2 H pz 32 0.831134 2 H s + 54 -0.812310 4 H px 9 -0.725444 1 Li pz + 52 -0.721648 4 H s 39 -0.693985 2 H pz + 7 0.644222 1 Li px 57 0.606788 4 H px + 24 0.365295 1 Li dxx 29 -0.351361 1 Li dzz + + Vector 147 Occ=0.000000D+00 E= 3.822933D+00 + MO Center= 2.6D-01, -1.2D+00, 6.3D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.538595 1 Li s 14 -1.204508 1 Li s + 54 -0.891191 4 H px 52 -0.794316 4 H s + 36 -0.774471 2 H pz 102 0.773873 6 Li s + 123 0.746169 7 Li s 32 -0.702852 2 H s + 65 0.699777 5 Li s 57 0.674135 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.825908D+00 + MO Center= 3.3D-01, 2.8D+00, 3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.650935 3 H px 46 -0.652774 3 H pz + 151 -0.614168 8 H px 153 0.616119 8 H pz + 47 -0.475686 3 H px 49 0.477206 3 H pz + 154 0.454779 8 H px 156 -0.456327 8 H pz + 52 0.344849 4 H s 32 -0.301526 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.839417D+00 + MO Center= 3.1D-01, 2.9D+00, 3.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.945204 3 H py 152 -0.871817 8 H py + 48 -0.705438 3 H py 155 0.658348 8 H py + 98 0.599511 6 Li s 65 0.586652 5 Li s + 123 0.573840 7 Li s 10 -0.458477 1 Li s + 102 -0.385879 6 Li s 94 -0.370236 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.969460D+00 + MO Center= 8.0D-01, -1.2D+00, -5.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.160341 5 Li s 56 -1.038542 4 H pz + 59 0.932809 4 H pz 123 -0.735164 7 Li s + 94 -0.551751 6 Li s 34 0.537494 2 H px + 37 -0.490341 2 H px 55 0.492171 4 H py + 58 -0.437087 4 H py 97 0.403467 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.970572D+00 + MO Center= -4.5D-01, -1.2D+00, 8.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.683234 6 Li s 34 1.026015 2 H px + 123 -0.959006 7 Li s 37 -0.913351 2 H px + 56 0.512025 4 H pz 98 -0.477630 6 Li s + 14 0.472674 1 Li s 59 -0.448399 4 H pz + 115 -0.435491 6 Li dyy 35 -0.432943 2 H py + + Vector 152 Occ=0.000000D+00 E= 4.306255D+00 + MO Center= -1.7D-01, -5.2D-01, -1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.733127 5 Li s 123 2.715311 7 Li s + 94 2.507382 6 Li s 6 -1.901760 1 Li s + 60 -0.891141 5 Li s 118 -0.886300 7 Li s + 89 -0.825914 6 Li s 88 -0.707709 5 Li dzz + 141 -0.703025 7 Li dxx 83 -0.695762 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.334246D+00 + MO Center= -5.1D-01, 1.0D-01, -4.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.412660 5 Li s 123 -3.417851 7 Li s + 60 -1.133328 5 Li s 118 1.135338 7 Li s + 73 0.937090 5 Li s 131 -0.939053 7 Li s + 88 -0.910729 5 Li dzz 141 0.911903 7 Li dxx + 86 -0.902454 5 Li dyy 144 0.903610 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372761D+00 + MO Center= -4.9D-01, -9.1D-01, -4.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.109925 1 Li s 123 1.763499 7 Li s + 65 1.749163 5 Li s 94 -1.432398 6 Li s + 14 1.227022 1 Li s 1 -1.107086 1 Li s + 2 0.890545 1 Li s 102 -0.825593 6 Li s + 27 -0.790374 1 Li dyy 10 -0.778541 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.404066D+00 + MO Center= 1.9D-01, -1.4D+00, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.156307 6 Li s 6 3.062510 1 Li s + 89 -1.214704 6 Li s 1 -0.996187 1 Li s + 90 1.001166 6 Li s 112 -0.828710 6 Li dxx + 115 -0.829486 6 Li dyy 117 -0.828882 6 Li dzz + 24 -0.793849 1 Li dxx 29 -0.792806 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.970796D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.718416 8 H s 41 1.699431 3 H s + 102 -1.321744 6 Li s 14 1.179374 1 Li s + 47 0.974076 3 H px 49 0.970513 3 H pz + 154 0.970172 8 H px 156 0.966917 8 H pz + 44 -0.838213 3 H px 46 -0.835186 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782925D+00 - MO Center= 1.5D+00, 1.7D-01, -2.4D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.784065D+00 + MO Center= 1.4D+00, 1.6D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586616 5 Li s 61 0.437120 5 Li s + 60 0.586898 5 Li s 61 0.437322 5 Li s + 65 0.078738 5 Li s 131 0.037526 7 Li s + 83 -0.033631 5 Li dxx 86 -0.033012 5 Li dyy + 88 -0.033108 5 Li dzz 73 -0.025828 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782872D+00 - MO Center= -2.4D+00, 1.5D-01, 1.5D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.783898D+00 + MO Center= -2.5D+00, 1.4D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586609 7 Li s 119 0.437155 7 Li s + 118 0.586895 7 Li s 119 0.437330 7 Li s + 123 0.078653 7 Li s 73 0.038056 5 Li s + 146 -0.033662 7 Li dzz 141 -0.033059 7 Li dxx + 144 -0.032971 7 Li dyy 131 -0.026695 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.762695D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.5D-01 + Vector 3 Occ=1.000000D+00 E=-1.762525D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.586970 6 Li s 90 0.435191 6 Li s + 89 0.587016 6 Li s 90 0.435250 6 Li s + 94 0.085147 6 Li s 112 -0.040021 6 Li dxx + 117 -0.039953 6 Li dzz 115 -0.035526 6 Li dyy + 98 0.027468 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759611D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.5D-01 + Vector 4 Occ=1.000000D+00 E=-1.758408D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587073 1 Li s 2 0.433490 1 Li s + 1 0.587128 1 Li s 2 0.433484 1 Li s + 6 0.097301 1 Li s 10 0.047647 1 Li s + 24 -0.046001 1 Li dxx 29 -0.046038 1 Li dzz + 27 -0.042935 1 Li dyy 14 -0.034086 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.745741D-01 - MO Center= 3.1D-01, 2.9D+00, 3.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.732976D-01 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247219 3 H s 148 0.243402 8 H s - 42 0.194212 3 H s 149 0.192466 8 H s - 40 0.182694 3 H s 147 0.182225 8 H s + 41 0.247434 3 H s 148 0.243725 8 H s + 42 0.195811 3 H s 149 0.190517 8 H s + 40 0.182581 3 H s 147 0.182048 8 H s + 14 -0.134300 1 Li s 131 0.080026 7 Li s + 73 0.079579 5 Li s 10 -0.054058 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.861698D-01 - MO Center= 1.2D-01, -1.2D+00, 1.3D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.855639D-01 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.282293 2 H s 52 0.280929 4 H s - 94 0.195335 6 Li s 6 0.189550 1 Li s - 31 0.167852 2 H s 51 0.166899 4 H s + 32 0.281922 2 H s 52 0.282526 4 H s + 94 0.195531 6 Li s 6 0.192017 1 Li s + 31 0.167187 2 H s 51 0.167287 4 H s + 98 0.138458 6 Li s 65 0.127461 5 Li s + 123 0.127481 7 Li s 33 -0.123529 2 H s - Vector 7 Occ=1.000000D+00 E=-2.576619D-01 - MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.574438D-01 + MO Center= 1.5D-01, -1.2D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.310631 4 H s 32 0.309063 2 H s - 31 0.188630 2 H s 51 -0.189361 4 H s - 65 -0.156712 5 Li s 123 0.156216 7 Li s + 32 0.310381 2 H s 52 -0.310455 4 H s + 31 0.188775 2 H s 51 -0.188605 4 H s + 65 -0.157429 5 Li s 123 0.157282 7 Li s + 30 0.125205 2 H s 50 -0.125088 4 H s + 61 0.057932 5 Li s 119 -0.057987 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.587020D-01 - MO Center= -7.8D-01, 7.1D-01, -6.9D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.594234D-01 + MO Center= -7.7D-01, 6.6D-01, -9.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.421044 7 Li s 65 0.415174 5 Li s - 127 0.400601 7 Li s 69 0.392687 5 Li s - 14 0.256877 1 Li s 102 -0.232857 6 Li s - 98 -0.187897 6 Li s 124 -0.164350 7 Li px - 68 -0.162288 5 Li pz + 65 0.430688 5 Li s 123 0.417116 7 Li s + 69 0.389091 5 Li s 127 0.376155 7 Li s + 14 0.289653 1 Li s 102 -0.252892 6 Li s + 98 -0.188366 6 Li s 68 -0.171669 5 Li pz + 124 -0.165741 7 Li px 10 0.144807 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.558619D-01 - MO Center= -5.5D-01, 8.5D-01, -6.1D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.562449D-01 + MO Center= -7.6D-01, 8.1D-01, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.450038 5 Li s 127 -0.445537 7 Li s - 65 0.414147 5 Li s 123 -0.407552 7 Li s - 73 0.348246 5 Li s 131 -0.348712 7 Li s - 68 -0.175033 5 Li pz 124 0.172018 7 Li px - 53 -0.161272 4 H s 33 0.158667 2 H s + 127 -0.436959 7 Li s 69 0.424077 5 Li s + 123 -0.425811 7 Li s 65 0.413067 5 Li s + 73 0.335370 5 Li s 131 -0.336459 7 Li s + 124 0.181187 7 Li px 68 -0.176353 5 Li pz + 33 0.163855 2 H s 53 -0.160946 4 H s - Vector 10 Occ=0.000000D+00 E=-1.422387D-01 - MO Center= 1.3D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.412832D-01 + MO Center= 1.4D+00, -1.2D+00, 1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.692275 6 Li s 102 0.485639 6 Li s - 14 -0.259990 1 Li s 6 -0.258258 1 Li s - 94 0.249537 6 Li s 33 -0.185856 2 H s - 53 -0.185198 4 H s 43 -0.157217 3 H s + 98 0.685172 6 Li s 102 0.475107 6 Li s + 6 -0.257431 1 Li s 94 0.251440 6 Li s + 14 -0.206586 1 Li s 33 -0.183882 2 H s + 53 -0.184341 4 H s 43 -0.154272 3 H s + 99 0.130705 6 Li px 150 0.131214 8 H s - Vector 11 Occ=0.000000D+00 E=-1.317564D-01 - MO Center= -5.3D-01, -2.4D+00, -5.4D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.313007D-01 + MO Center= -5.4D-01, -2.4D+00, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.806485 1 Li s 98 0.481872 6 Li s - 10 0.436904 1 Li s 33 -0.370001 2 H s - 53 -0.369075 4 H s 73 -0.284418 5 Li s - 131 -0.282902 7 Li s 6 0.251315 1 Li s - 12 -0.195165 1 Li py + 14 0.845570 1 Li s 98 0.477964 6 Li s + 10 0.430405 1 Li s 33 -0.367620 2 H s + 53 -0.368175 4 H s 73 -0.293982 5 Li s + 131 -0.294664 7 Li s 6 0.244949 1 Li s + 12 -0.200027 1 Li py 102 -0.147473 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.104850D-01 - MO Center= -1.9D-01, -7.3D-01, -1.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.106443D-01 + MO Center= -2.6D-01, -6.5D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.045296 1 Li s 102 -0.576323 6 Li s - 100 -0.322501 6 Li py 98 -0.259829 6 Li s - 130 0.247756 7 Li pz 70 0.245932 5 Li px - 73 -0.193522 5 Li s 131 -0.188852 7 Li s - 129 -0.187867 7 Li py 71 -0.186442 5 Li py + 14 1.113499 1 Li s 102 -0.544076 6 Li s + 100 -0.275791 6 Li py 70 0.261208 5 Li px + 98 -0.261882 6 Li s 130 0.260711 7 Li pz + 73 -0.239012 5 Li s 131 -0.233482 7 Li s + 71 -0.190454 5 Li py 129 -0.189213 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.071878D-01 - MO Center= -1.3D-01, -1.2D-01, -1.2D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.069307D-01 + MO Center= -1.7D-01, -1.0D-01, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.990288 5 Li s 131 -0.987311 7 Li s - 33 0.511656 2 H s 53 -0.508932 4 H s - 128 -0.391581 7 Li px 72 0.386117 5 Li pz - 127 -0.332807 7 Li s 69 0.331051 5 Li s - 17 0.287437 1 Li pz 15 -0.283063 1 Li px + 73 1.101099 5 Li s 131 -1.103445 7 Li s + 33 0.493442 2 H s 53 -0.493771 4 H s + 128 -0.381923 7 Li px 72 0.379999 5 Li pz + 17 0.328628 1 Li pz 69 0.325568 5 Li s + 127 -0.326663 7 Li s 15 -0.322721 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.014716D-01 - MO Center= 5.6D-01, -7.7D-02, 5.3D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.008623D-01 + MO Center= 6.2D-01, -1.5D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.902657 6 Li s 14 -1.295948 1 Li s - 43 -1.042464 3 H s 150 0.970638 8 H s - 100 0.598884 6 Li py 10 0.483428 1 Li s - 53 -0.375051 4 H s 33 -0.366832 2 H s - 104 0.343885 6 Li py 103 -0.308080 6 Li px + 102 1.996616 6 Li s 14 -1.444089 1 Li s + 43 -1.034348 3 H s 150 0.953587 8 H s + 100 0.636818 6 Li py 10 0.417493 1 Li s + 53 -0.335995 4 H s 104 0.336025 6 Li py + 33 -0.324815 2 H s 103 -0.317125 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.737214D-02 - MO Center= 6.4D-02, -1.0D+00, 6.7D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.736954D-02 + MO Center= 2.3D-02, -1.0D+00, 4.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.543318 2 H s 53 -0.539523 4 H s - 129 0.465253 7 Li py 131 -0.463367 7 Li s - 71 -0.460648 5 Li py 73 0.457720 5 Li s - 101 -0.387059 6 Li pz 99 0.382636 6 Li px - 130 -0.275639 7 Li pz 70 0.273804 5 Li px + 33 0.555044 2 H s 53 -0.547073 4 H s + 73 0.496617 5 Li s 131 -0.494392 7 Li s + 129 0.455736 7 Li py 71 -0.452270 5 Li py + 101 -0.385354 6 Li pz 99 0.382752 6 Li px + 130 -0.286799 7 Li pz 70 0.282159 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.972154D-02 - MO Center= -1.7D-01, 1.5D-01, -1.7D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.961178D-02 + MO Center= -2.1D-01, 2.2D-01, -1.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.404860 1 Li s 102 -1.210528 6 Li s - 71 -0.464933 5 Li py 129 -0.467199 7 Li py - 150 -0.417493 8 H s 10 -0.408933 1 Li s - 12 0.352049 1 Li py 100 0.312411 6 Li py - 103 0.294391 6 Li px 105 0.288969 6 Li pz + 14 1.440297 1 Li s 102 -1.309267 6 Li s + 129 -0.447759 7 Li py 71 -0.443735 5 Li py + 12 0.396949 1 Li py 10 -0.394889 1 Li s + 150 -0.388293 8 H s 103 0.312669 6 Li px + 98 0.309532 6 Li s 105 0.307829 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.373413D-02 - MO Center= 2.6D-01, 2.4D+00, 2.8D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.316220D-02 + MO Center= 4.9D-01, -9.9D-01, 3.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.494411 1 Li s 131 -4.162567 7 Li s - 73 -4.136467 5 Li s 102 -2.166532 6 Li s - 16 1.005577 1 Li py 10 0.936625 1 Li s - 134 0.836170 7 Li pz 74 0.820045 5 Li px - 15 0.723042 1 Li px 17 0.717924 1 Li pz + 73 1.161642 5 Li s 33 1.043666 2 H s + 53 -1.027805 4 H s 131 -0.912895 7 Li s + 99 0.824890 6 Li px 101 -0.827666 6 Li pz + 70 -0.468028 5 Li px 130 0.469755 7 Li pz + 74 -0.403319 5 Li px 76 0.402349 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.303425D-02 - MO Center= 4.3D-01, -9.7D-01, 3.8D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.293338D-02 + MO Center= 2.3D-01, 2.4D+00, 2.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.040312 5 Li s 33 0.996228 2 H s - 53 -0.998837 4 H s 131 -0.958361 7 Li s - 101 -0.807413 6 Li pz 99 0.802977 6 Li px - 130 0.475979 7 Li pz 70 -0.463368 5 Li px - 76 0.394811 5 Li pz 134 0.396761 7 Li pz + 14 9.581965 1 Li s 131 -3.807786 7 Li s + 73 -3.774029 5 Li s 102 -2.852489 6 Li s + 16 1.090484 1 Li py 150 -0.918470 8 H s + 134 0.824501 7 Li pz 74 0.801685 5 Li px + 10 0.770510 1 Li s 15 0.671529 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.188362D-02 - MO Center= 4.2D-01, -3.1D-01, 4.4D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.229090D-02 + MO Center= 3.3D-01, -4.0D-01, 3.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.209606 6 Li s 150 1.747793 8 H s - 131 -1.665165 7 Li s 73 -1.622545 5 Li s - 43 -1.497555 3 H s 98 1.154437 6 Li s - 10 0.897729 1 Li s 69 -0.891458 5 Li s - 127 -0.894674 7 Li s 104 0.813307 6 Li py + 102 2.528129 6 Li s 131 -2.256470 7 Li s + 73 -2.205633 5 Li s 150 1.572410 8 H s + 43 -1.448931 3 H s 10 1.229216 1 Li s + 14 1.102048 1 Li s 98 1.097381 6 Li s + 69 -0.859776 5 Li s 127 -0.854733 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.526846D-02 - MO Center= 4.3D-01, -1.0D+00, 4.1D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.486305D-02 + MO Center= 4.3D-01, -8.9D-01, 4.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.564418 6 Li s 73 -3.230123 5 Li s - 131 -3.230490 7 Li s 14 -2.516975 1 Li s - 43 -1.729666 3 H s 103 -1.338128 6 Li px - 150 1.331470 8 H s 105 -1.322792 6 Li pz - 98 1.251517 6 Li s 33 -1.118130 2 H s + 102 9.931035 6 Li s 73 -3.389128 5 Li s + 131 -3.386932 7 Li s 14 -2.617246 1 Li s + 43 -1.801940 3 H s 103 -1.417980 6 Li px + 105 -1.407801 6 Li pz 150 1.411909 8 H s + 98 1.219892 6 Li s 33 -1.072237 2 H s - Vector 21 Occ=0.000000D+00 E=-6.240609D-02 - MO Center= -8.8D-01, -2.5D+00, -8.7D-01, r^2= 3.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.190189D-02 + MO Center= -9.1D-01, -2.7D+00, -9.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.161480 6 Li s 14 -1.965523 1 Li s - 10 1.537974 1 Li s 73 -1.045030 5 Li s - 98 -1.030479 6 Li s 131 -0.990853 7 Li s - 15 -0.829575 1 Li px 17 -0.793130 1 Li pz - 33 0.792753 2 H s 53 0.792547 4 H s + 102 3.329987 6 Li s 14 -2.956813 1 Li s + 10 1.641490 1 Li s 98 -1.033514 6 Li s + 15 -0.984639 1 Li px 17 -0.930699 1 Li pz + 53 0.845435 4 H s 33 0.839824 2 H s + 100 -0.723895 6 Li py 12 0.678174 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.126688D-02 - MO Center= 5.6D-01, 7.7D-02, 5.8D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.125471D-02 + MO Center= 4.7D-01, 2.0D-02, 5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.686706 7 Li s 73 2.618122 5 Li s - 103 -1.348553 6 Li px 105 1.341435 6 Li pz - 132 -1.113376 7 Li px 76 1.098255 5 Li pz - 101 1.037444 6 Li pz 99 -1.023626 6 Li px - 17 -0.917215 1 Li pz 15 0.875469 1 Li px + 131 -2.815164 7 Li s 73 2.697003 5 Li s + 103 -1.312487 6 Li px 105 1.294870 6 Li pz + 132 -1.134433 7 Li px 76 1.112551 5 Li pz + 101 1.023039 6 Li pz 99 -1.002008 6 Li px + 17 -0.878620 1 Li pz 13 -0.850497 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.483136D-02 - MO Center= 2.1D+00, -3.8D-01, 2.1D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.373757D-02 + MO Center= 2.2D+00, -3.6D-01, 2.1D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.105140 1 Li s 102 -8.049642 6 Li s - 73 -3.700914 5 Li s 131 -3.670827 7 Li s - 10 3.314537 1 Li s 103 2.024150 6 Li px - 105 1.997255 6 Li pz 15 1.973738 1 Li px - 17 1.935621 1 Li pz 150 -1.827436 8 H s + 14 15.978516 1 Li s 102 -8.174175 6 Li s + 10 3.548465 1 Li s 73 -3.564369 5 Li s + 131 -3.536697 7 Li s 103 2.024700 6 Li px + 105 1.983424 6 Li pz 98 -1.886786 6 Li s + 15 1.836738 1 Li px 17 1.818474 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.249409D-02 - MO Center= -1.0D+00, 1.5D+00, -1.4D+00, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.213174D-02 + MO Center= 1.5D+00, 1.2D+00, -3.9D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.854026 5 Li pz 132 -0.806778 7 Li px - 15 0.760479 1 Li px 17 -0.711740 1 Li pz - 72 0.710952 5 Li pz 128 -0.699305 7 Li px - 105 0.614702 6 Li pz 69 0.566415 5 Li s - 33 0.556937 2 H s 11 0.551931 1 Li px + 102 3.873337 6 Li s 131 -1.864866 7 Li s + 98 1.344367 6 Li s 73 -1.328569 5 Li s + 15 -1.197706 1 Li px 76 -1.039700 5 Li pz + 105 -0.985192 6 Li pz 33 -0.864508 2 H s + 43 -0.768467 3 H s 72 -0.725500 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.223652D-02 - MO Center= -1.2D+00, 6.6D-01, -8.0D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.206356D-02 + MO Center= -3.9D+00, 8.4D-01, 1.6D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.164203 6 Li s 131 -3.173707 7 Li s - 73 -3.133988 5 Li s 98 2.067873 6 Li s - 43 -1.250268 3 H s 134 1.057914 7 Li pz - 74 1.036220 5 Li px 103 -1.000154 6 Li px - 16 0.983256 1 Li py 150 0.971051 8 H s + 102 5.496744 6 Li s 73 -2.558854 5 Li s + 131 -2.218135 7 Li s 98 1.903049 6 Li s + 17 -1.274499 1 Li pz 103 -1.150322 6 Li px + 43 -1.088251 3 H s 132 -1.093161 7 Li px + 53 -0.883369 4 H s 150 0.845363 8 H s - Vector 26 Occ=0.000000D+00 E=-4.749749D-02 - MO Center= -3.7D-01, -2.4D+00, -3.4D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.679703D-02 + MO Center= -5.5D-01, -2.2D+00, -5.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.776396 1 Li s 102 -2.685325 6 Li s - 73 -2.038745 5 Li s 131 -1.939385 7 Li s - 15 1.495045 1 Li px 17 1.432028 1 Li pz - 16 1.200874 1 Li py 33 -1.096454 2 H s - 53 -1.085732 4 H s 10 1.067569 1 Li s + 14 6.202116 1 Li s 102 -4.300653 6 Li s + 15 1.502082 1 Li px 10 1.409798 1 Li s + 17 1.393606 1 Li pz 33 -1.107883 2 H s + 53 -1.096016 4 H s 73 -1.001602 5 Li s + 16 0.903770 1 Li py 150 -0.880922 8 H s - Vector 27 Occ=0.000000D+00 E=-4.663215D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.631019D-02 + MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.389319 7 Li s 73 4.335080 5 Li s - 17 2.264744 1 Li pz 15 -2.184162 1 Li px - 132 -0.739472 7 Li px 76 0.733774 5 Li pz - 127 -0.612202 7 Li s 69 0.594051 5 Li s - 53 -0.411814 4 H s 33 0.391402 2 H s + 131 -5.305023 7 Li s 73 5.245651 5 Li s + 17 2.665960 1 Li pz 15 -2.559075 1 Li px + 76 0.777913 5 Li pz 132 -0.778224 7 Li px + 127 -0.752071 7 Li s 69 0.723491 5 Li s + 13 0.519811 1 Li pz 134 0.482107 7 Li pz - Vector 28 Occ=0.000000D+00 E=-4.273868D-02 - MO Center= -5.5D-01, -8.0D-01, -5.5D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.165740D-02 + MO Center= -3.0D-01, -9.1D-01, -3.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.035449 6 Li s 73 -7.553863 5 Li s - 131 -7.554726 7 Li s 14 3.686360 1 Li s - 16 2.709893 1 Li py 104 2.256761 6 Li py - 10 -2.167319 1 Li s 103 -1.693251 6 Li px - 105 -1.653570 6 Li pz 98 1.278405 6 Li s + 102 10.002694 6 Li s 131 -6.724149 7 Li s + 73 -6.586241 5 Li s 14 3.893165 1 Li s + 16 2.722733 1 Li py 10 -2.307836 1 Li s + 104 2.023702 6 Li py 103 -1.486236 6 Li px + 105 -1.439023 6 Li pz 98 1.210686 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.061923D-02 - MO Center= 5.0D-01, -1.6D+00, 4.7D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.988269D-02 + MO Center= 4.5D-01, -1.5D+00, 3.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.591387 5 Li s 131 -2.586062 7 Li s - 76 1.159286 5 Li pz 132 -1.139349 7 Li px - 134 0.949040 7 Li pz 74 -0.942514 5 Li px - 103 -0.899730 6 Li px 105 0.894259 6 Li pz - 133 -0.893395 7 Li py 75 0.879719 5 Li py + 131 -1.132629 7 Li s 75 1.114721 5 Li py + 15 1.097743 1 Li px 17 -1.092873 1 Li pz + 133 -1.095564 7 Li py 73 1.020028 5 Li s + 132 -0.996442 7 Li px 76 0.984590 5 Li pz + 103 -0.785125 6 Li px 105 0.782945 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.965271D-02 - MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.860218D-02 + MO Center= -1.8D+00, -1.4D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.419107 1 Li s 73 -8.143804 5 Li s - 102 8.132056 6 Li s 131 -8.047065 7 Li s - 16 2.850110 1 Li py 76 -1.964715 5 Li pz - 132 -1.951085 7 Li px 98 1.599116 6 Li s - 15 1.427613 1 Li px 17 1.382093 1 Li pz + 14 10.193398 1 Li s 73 -8.611402 5 Li s + 131 -8.602625 7 Li s 102 7.454941 6 Li s + 16 3.111801 1 Li py 76 -2.045465 5 Li pz + 132 -2.026732 7 Li px 15 1.532436 1 Li px + 17 1.537331 1 Li pz 98 1.475270 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.497429D-02 - MO Center= -2.6D-01, -1.5D+00, -5.7D-02, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.486783D-02 + MO Center= -1.9D-01, -1.4D+00, -1.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.328953 7 Li s 73 23.461901 5 Li s - 17 7.389946 1 Li pz 15 -7.131358 1 Li px - 133 4.156763 7 Li py 75 -3.886178 5 Li py - 134 3.771425 7 Li pz 127 -3.700526 7 Li s - 69 3.628915 5 Li s 74 -3.432555 5 Li px + 131 -24.052528 7 Li s 73 23.798403 5 Li s + 17 7.316873 1 Li pz 15 -7.195654 1 Li px + 75 -3.828933 5 Li py 133 3.845566 7 Li py + 69 3.796340 5 Li s 127 -3.811335 7 Li s + 134 3.593896 7 Li pz 74 -3.501488 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.473199D-02 - MO Center= 5.6D-01, -6.6D-01, 3.3D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.312154D-02 + MO Center= 5.4D-01, -7.2D-01, 5.1D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.875543 1 Li s 73 -20.911171 5 Li s - 131 -18.663564 7 Li s 102 11.432817 6 Li s - 75 3.381734 5 Li py 76 -3.391077 5 Li pz - 74 3.214065 5 Li px 132 -3.127190 7 Li px - 133 2.974656 7 Li py 134 2.955062 7 Li pz + 14 31.942019 1 Li s 73 -20.389567 5 Li s + 131 -20.092967 7 Li s 102 9.327946 6 Li s + 76 -3.437340 5 Li pz 132 -3.359081 7 Li px + 75 3.153338 5 Li py 134 3.148062 7 Li pz + 74 3.120046 5 Li px 133 3.072776 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.767244D-02 - MO Center= -7.1D-01, -8.1D-01, -7.3D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.723113D-02 + MO Center= -8.2D-01, -7.6D-01, -8.5D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.527878 1 Li s 102 -11.459867 6 Li s - 16 4.480383 1 Li py 131 -3.914331 7 Li s - 73 -3.742472 5 Li s 104 -3.535772 6 Li py - 74 2.821560 5 Li px 134 2.800572 7 Li pz - 76 1.948109 5 Li pz 132 1.948148 7 Li px + 14 21.149142 1 Li s 102 -11.415083 6 Li s + 131 -4.716909 7 Li s 16 4.575687 1 Li py + 73 -4.553752 5 Li s 104 -3.353889 6 Li py + 74 2.880171 5 Li px 134 2.839815 7 Li pz + 76 1.742982 5 Li pz 132 1.736379 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.621021D-02 - MO Center= 5.9D-01, -7.7D-01, 5.7D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.545359D-02 + MO Center= 4.9D-01, -8.0D-01, 5.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.311537 6 Li pz 103 4.269203 6 Li px - 74 -3.126114 5 Li px 134 3.119236 7 Li pz - 17 2.380805 1 Li pz 15 -2.348280 1 Li px - 132 1.191770 7 Li px 101 1.161622 6 Li pz - 99 -1.151828 6 Li px 76 -1.106159 5 Li pz + 105 -4.450558 6 Li pz 103 4.399034 6 Li px + 134 2.702438 7 Li pz 74 -2.688805 5 Li px + 73 -1.940802 5 Li s 131 1.946621 7 Li s + 17 1.843184 1 Li pz 15 -1.825482 1 Li px + 132 1.620394 7 Li px 76 -1.531629 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.517158D-02 - MO Center= 1.4D+00, -1.7D+00, 1.3D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.357918D-02 + MO Center= 1.3D+00, -1.8D+00, 1.3D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.340353 1 Li s 102 -44.750690 6 Li s - 103 8.278087 6 Li px 105 8.150195 6 Li pz - 15 7.810520 1 Li px 17 7.749688 1 Li pz - 10 -3.382511 1 Li s 131 -3.272406 7 Li s - 73 -3.221955 5 Li s 16 1.767036 1 Li py + 14 54.438108 1 Li s 102 -48.103639 6 Li s + 103 8.804295 6 Li px 105 8.631000 6 Li pz + 15 8.256921 1 Li px 17 8.161717 1 Li pz + 73 -3.217408 5 Li s 131 -3.037455 7 Li s + 10 -2.973592 1 Li s 16 1.904529 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.293130D-02 - MO Center= -1.3D+00, 9.9D-01, -1.3D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.179071D-02 + MO Center= -1.2D+00, 6.0D-01, -1.2D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.038915 5 Li s 131 -14.945737 7 Li s - 76 4.933851 5 Li pz 132 -4.916491 7 Li px - 105 2.870368 6 Li pz 103 -2.755309 6 Li px - 33 -2.283051 2 H s 53 2.246020 4 H s - 134 1.966567 7 Li pz 75 -1.942968 5 Li py + 73 12.305091 5 Li s 131 -12.265115 7 Li s + 76 4.607179 5 Li pz 132 -4.586551 7 Li px + 105 2.413615 6 Li pz 103 -2.197845 6 Li px + 33 -2.135017 2 H s 53 2.076544 4 H s + 13 1.775695 1 Li pz 11 -1.749250 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.017668D-02 - MO Center= -1.9D+00, -1.4D-01, -6.9D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.915126D-02 + MO Center= -1.1D+00, -1.3D-01, -1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.802856 1 Li s 102 -14.085693 6 Li s - 73 -8.182514 5 Li s 15 6.023774 1 Li px - 127 -4.780496 7 Li s 10 4.565249 1 Li s - 69 -3.397657 5 Li s 17 3.152014 1 Li pz - 12 2.529194 1 Li py 103 2.351825 6 Li px + 14 24.904085 1 Li s 102 -13.480801 6 Li s + 131 -5.996249 7 Li s 10 5.491844 1 Li s + 73 -5.184908 5 Li s 17 4.777445 1 Li pz + 15 4.490522 1 Li px 69 -4.295742 5 Li s + 127 -4.172299 7 Li s 12 2.703503 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.013731D-02 - MO Center= 2.4D-01, 9.5D-01, -9.1D-01, r^2= 7.2D+01 + Vector 38 Occ=0.000000D+00 E=-1.880336D-02 + MO Center= -4.3D-01, 1.4D+00, -2.7D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.847868 7 Li s 73 19.339463 5 Li s - 17 9.101639 1 Li pz 15 -7.429402 1 Li px - 69 -4.683698 5 Li s 75 -4.068174 5 Li py - 133 4.031679 7 Li py 74 -3.961275 5 Li px - 134 3.895018 7 Li pz 14 3.865347 1 Li s + 73 23.265068 5 Li s 131 -23.134583 7 Li s + 15 -9.182750 1 Li px 17 9.173332 1 Li pz + 75 -4.516662 5 Li py 133 4.491567 7 Li py + 134 4.386555 7 Li pz 74 -4.316534 5 Li px + 127 3.935040 7 Li s 69 -3.767400 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.824775D-02 - MO Center= 2.7D-01, -1.8D-01, 2.9D-01, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-1.700309D-02 + MO Center= 2.0D-01, 2.5D-02, 2.3D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.637538 1 Li s 131 -17.341362 7 Li s - 73 -17.052000 5 Li s 98 -6.762235 6 Li s - 16 5.552697 1 Li py 102 3.857100 6 Li s - 53 3.742180 4 H s 33 3.711031 2 H s - 134 3.519977 7 Li pz 74 3.417141 5 Li px + 14 28.885999 1 Li s 131 -16.864109 7 Li s + 73 -16.688233 5 Li s 98 -6.409236 6 Li s + 16 5.476257 1 Li py 102 4.753149 6 Li s + 53 3.793988 4 H s 33 3.767464 2 H s + 134 3.344750 7 Li pz 74 3.273404 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.464485D-02 - MO Center= 1.4D-02, -9.8D-01, 1.3D-02, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.425013D-02 + MO Center= -6.1D-02, -1.1D+00, -6.6D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.771549 1 Li s 102 -30.394931 6 Li s - 10 8.948409 1 Li s 98 -5.395614 6 Li s - 103 4.734046 6 Li px 105 4.665477 6 Li pz - 131 -4.543103 7 Li s 73 -4.461218 5 Li s - 15 3.915299 1 Li px 17 3.902124 1 Li pz + 14 37.991136 1 Li s 102 -26.749367 6 Li s + 10 8.707006 1 Li s 73 -5.936105 5 Li s + 131 -5.922889 7 Li s 98 -5.530682 6 Li s + 103 4.099625 6 Li px 16 4.012198 1 Li py + 105 4.026070 6 Li pz 15 3.174576 1 Li px - Vector 41 Occ=0.000000D+00 E=-8.487130D-03 - MO Center= -5.9D-01, -1.7D-01, -5.7D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-8.654085D-03 + MO Center= -6.4D-01, -1.1D-01, -6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.701927 6 Li s 14 -19.169669 1 Li s - 98 5.942021 6 Li s 73 -5.776860 5 Li s - 131 -5.690480 7 Li s 103 -4.390634 6 Li px - 105 -4.321026 6 Li pz 15 -3.806709 1 Li px - 17 -3.771494 1 Li pz 43 3.294687 3 H s + 102 30.860351 6 Li s 14 -19.428285 1 Li s + 98 6.441014 6 Li s 73 -6.193197 5 Li s + 131 -6.099827 7 Li s 103 -4.552516 6 Li px + 105 -4.490901 6 Li pz 15 -3.896825 1 Li px + 17 -3.851369 1 Li pz 43 3.491778 3 H s - Vector 42 Occ=0.000000D+00 E=-4.862417D-04 - MO Center= -3.0D-01, 6.5D-01, -2.9D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 6.393786D-04 + MO Center= -2.6D-01, 3.7D-01, -2.6D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.809210 1 Li s 73 -11.460554 5 Li s - 131 -11.459929 7 Li s 10 5.584141 1 Li s - 69 -3.318767 5 Li s 127 -3.309175 7 Li s - 16 3.057664 1 Li py 134 2.217114 7 Li pz - 74 2.185016 5 Li px 76 -1.876121 5 Li pz + 14 21.635802 1 Li s 73 -11.070795 5 Li s + 131 -10.980571 7 Li s 10 5.659581 1 Li s + 69 -3.269103 5 Li s 127 -3.266733 7 Li s + 16 3.179468 1 Li py 134 2.116011 7 Li pz + 74 2.099186 5 Li px 12 1.849158 1 Li py - Vector 43 Occ=0.000000D+00 E= 2.937682D-03 - MO Center= -6.3D-01, -1.5D+00, -6.4D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.641520D-03 + MO Center= -6.3D-01, -1.6D+00, -6.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.540329 5 Li s 131 -10.535633 7 Li s - 17 4.437746 1 Li pz 15 -4.378788 1 Li px - 134 1.364842 7 Li pz 74 -1.349202 5 Li px - 75 -1.260165 5 Li py 133 1.248949 7 Li py - 33 -1.132877 2 H s 53 1.126637 4 H s + 131 -11.085386 7 Li s 73 10.817926 5 Li s + 17 4.841127 1 Li pz 15 -4.721451 1 Li px + 134 1.403064 7 Li pz 74 -1.335047 5 Li px + 133 1.335627 7 Li py 75 -1.317102 5 Li py + 53 1.071457 4 H s 101 1.072539 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.763749D-03 - MO Center= -8.0D-01, 8.0D-01, -8.0D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 7.371533D-03 + MO Center= -8.8D-01, 7.6D-01, -8.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.168920 1 Li s 73 -11.011473 5 Li s - 131 -10.894995 7 Li s 102 -9.599092 6 Li s - 15 4.129580 1 Li px 17 4.068733 1 Li pz - 10 3.683915 1 Li s 127 -3.675232 7 Li s - 69 -3.641809 5 Li s 16 2.991473 1 Li py + 14 35.789681 1 Li s 131 -11.492473 7 Li s + 73 -11.385223 5 Li s 102 -10.943072 6 Li s + 10 5.072902 1 Li s 69 -4.302641 5 Li s + 127 -4.316946 7 Li s 15 4.208097 1 Li px + 17 4.179491 1 Li pz 16 3.499345 1 Li py - Vector 45 Occ=0.000000D+00 E= 8.085545D-03 - MO Center= -4.1D-01, -1.2D+00, -4.3D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 9.171054D-03 + MO Center= -8.7D-03, -2.3D-01, -1.5D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.780540 5 Li s 131 -13.718320 7 Li s - 33 -5.356523 2 H s 53 5.353639 4 H s - 17 3.570384 1 Li pz 15 -3.529585 1 Li px - 75 -2.395443 5 Li py 133 2.367013 7 Li py - 134 1.669623 7 Li pz 74 -1.645065 5 Li px + 14 10.564427 1 Li s 73 -8.356268 5 Li s + 131 -8.290219 7 Li s 10 -6.672773 1 Li s + 102 4.633074 6 Li s 69 4.357425 5 Li s + 127 4.328431 7 Li s 98 3.352977 6 Li s + 76 -2.262486 5 Li pz 132 -2.226538 7 Li px - Vector 46 Occ=0.000000D+00 E= 9.128688D-03 - MO Center= -4.2D-02, -2.8D-01, -4.6D-02, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 9.569100D-03 + MO Center= -4.4D-01, -1.0D+00, -4.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.223819 5 Li s 131 7.182465 7 Li s - 10 6.953633 1 Li s 102 -6.726482 6 Li s - 14 -5.985259 1 Li s 69 -4.657909 5 Li s - 127 -4.647616 7 Li s 98 -3.720298 6 Li s - 11 2.258294 1 Li px 13 2.230591 1 Li pz + 73 14.157699 5 Li s 131 -13.932460 7 Li s + 33 -4.966282 2 H s 53 4.974286 4 H s + 17 4.014923 1 Li pz 15 -3.969352 1 Li px + 75 -2.614482 5 Li py 133 2.554432 7 Li py + 74 -1.619606 5 Li px 134 1.622924 7 Li pz - Vector 47 Occ=0.000000D+00 E= 1.430815D-02 - MO Center= -5.0D-01, 4.1D-01, -5.1D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.492970D-02 + MO Center= -5.6D-01, 2.5D-01, -5.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.618001 7 Li s 73 11.455331 5 Li s - 127 2.588067 7 Li s 69 -2.547637 5 Li s - 134 2.335519 7 Li pz 74 -2.276774 5 Li px - 76 2.284007 5 Li pz 132 -2.283401 7 Li px - 33 -2.058739 2 H s 53 2.036127 4 H s + 131 -13.532172 7 Li s 73 13.191720 5 Li s + 53 2.840777 4 H s 33 -2.816827 2 H s + 127 2.623473 7 Li s 69 -2.596199 5 Li s + 132 -2.543483 7 Li px 134 2.549577 7 Li pz + 76 2.510215 5 Li pz 74 -2.473353 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.801056D-02 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.865357D-02 + MO Center= 3.0D-01, -1.2D+00, 3.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.714712 6 Li s 73 -10.036474 5 Li s - 131 -10.061685 7 Li s 98 -8.540502 6 Li s - 103 -2.878168 6 Li px 33 2.837435 2 H s - 53 2.839848 4 H s 105 -2.812442 6 Li pz - 76 -2.540811 5 Li pz 132 -2.545626 7 Li px + 102 18.774532 6 Li s 131 -9.780236 7 Li s + 73 -9.719788 5 Li s 98 -8.788278 6 Li s + 33 2.898607 2 H s 53 2.863300 4 H s + 103 -2.678635 6 Li px 105 -2.625104 6 Li pz + 16 2.475614 1 Li py 76 -2.481345 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.316322D-02 - MO Center= -7.8D-01, -1.2D+00, -7.6D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.331980D-02 + MO Center= -7.2D-01, -1.2D+00, -7.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.261161 6 Li s 73 -10.789334 5 Li s - 131 -10.823863 7 Li s 98 -9.458120 6 Li s - 14 8.849106 1 Li s 10 4.604028 1 Li s - 33 2.831645 2 H s 53 2.794255 4 H s - 103 -2.412664 6 Li px 105 -2.358422 6 Li pz + 102 14.661344 6 Li s 73 -9.985254 5 Li s + 131 -9.768607 7 Li s 98 -9.336402 6 Li s + 14 5.458926 1 Li s 10 4.966380 1 Li s + 53 2.692569 4 H s 33 2.659627 2 H s + 103 -2.660039 6 Li px 105 -2.615764 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.613899D-02 - MO Center= -3.8D-01, -6.1D-01, -3.8D-01, r^2= 4.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.604704D-02 + MO Center= -5.0D-01, -6.0D-01, -4.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.166287 5 Li s 131 -25.291580 7 Li s - 17 6.549480 1 Li pz 15 -6.390299 1 Li px - 75 -3.794450 5 Li py 133 3.769561 7 Li py - 134 3.746208 7 Li pz 74 -3.655784 5 Li px - 33 3.407374 2 H s 53 -3.377591 4 H s + 131 -23.785232 7 Li s 73 23.588570 5 Li s + 17 6.528150 1 Li pz 15 -6.428146 1 Li px + 33 3.873509 2 H s 53 -3.838959 4 H s + 134 3.599827 7 Li pz 74 -3.500611 5 Li px + 75 -3.487495 5 Li py 133 3.484809 7 Li py - Vector 51 Occ=0.000000D+00 E= 3.020416D-02 - MO Center= 1.6D-01, -4.2D-01, 1.4D-01, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 2.910183D-02 + MO Center= 1.5D-01, -4.5D-01, 1.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.595102 5 Li s 131 -6.196707 7 Li s - 103 -2.836271 6 Li px 127 2.786251 7 Li s - 69 -2.725266 5 Li s 105 2.729615 6 Li pz - 76 2.049517 5 Li pz 132 -2.024967 7 Li px - 101 -1.883197 6 Li pz 99 1.814718 6 Li px + 73 9.463525 5 Li s 131 -9.260777 7 Li s + 69 -3.038272 5 Li s 127 3.052073 7 Li s + 103 -3.014720 6 Li px 105 3.003283 6 Li pz + 76 2.449046 5 Li pz 132 -2.439272 7 Li px + 101 -1.846868 6 Li pz 99 1.774737 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.131402D-02 - MO Center= -2.0D-01, -1.3D+00, -2.1D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.108656D-02 + MO Center= -1.9D-01, -1.3D+00, -1.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.639367 1 Li s 102 -18.729493 6 Li s - 131 -9.573879 7 Li s 73 -9.484768 5 Li s - 15 4.472933 1 Li px 17 4.369736 1 Li pz - 53 4.260651 4 H s 33 4.177554 2 H s - 10 -3.338074 1 Li s 105 3.254943 6 Li pz + 14 39.983997 1 Li s 102 -19.450886 6 Li s + 73 -9.853429 5 Li s 131 -9.879381 7 Li s + 53 4.330413 4 H s 33 4.298948 2 H s + 15 4.272996 1 Li px 17 4.204238 1 Li pz + 103 3.291889 6 Li px 105 3.285386 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.779631D-02 - MO Center= 1.4D-01, -4.8D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.730379D-02 + MO Center= 1.5D-01, -5.0D-01, 1.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.542510 6 Li s 69 5.201589 5 Li s - 127 5.210743 7 Li s 102 2.856337 6 Li s - 100 -2.758481 6 Li py 72 2.422361 5 Li pz - 128 2.422142 7 Li px 10 -2.244501 1 Li s - 73 -2.079462 5 Li s 131 -2.004893 7 Li s + 98 6.144437 6 Li s 69 -4.966514 5 Li s + 127 -4.982358 7 Li s 102 -2.770118 6 Li s + 100 2.753679 6 Li py 73 2.468100 5 Li s + 131 2.418105 7 Li s 72 -2.332390 5 Li pz + 128 -2.337878 7 Li px 14 -2.295171 1 Li s - Vector 54 Occ=0.000000D+00 E= 4.773708D-02 - MO Center= -9.2D-01, -1.3D+00, -9.0D-01, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 4.809600D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.805908 1 Li s 10 -15.407705 1 Li s - 73 -11.073481 5 Li s 131 -11.073038 7 Li s - 102 -6.453099 6 Li s 98 5.913119 6 Li s - 127 3.829724 7 Li s 69 3.809936 5 Li s - 16 3.623274 1 Li py 15 3.016124 1 Li px + 14 33.328493 1 Li s 10 -16.105133 1 Li s + 73 -12.209326 5 Li s 131 -12.205807 7 Li s + 102 -7.601186 6 Li s 98 5.708450 6 Li s + 16 4.003086 1 Li py 127 3.844851 7 Li s + 69 3.824582 5 Li s 15 3.227759 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.925209D-02 - MO Center= -9.2D-01, -4.4D-01, -9.2D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 6.018452D-02 + MO Center= -8.5D-01, -4.1D-01, -8.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.988076 6 Li s 14 -10.782041 1 Li s - 69 3.571248 5 Li s 127 3.565228 7 Li s - 98 -3.419119 6 Li s 12 -2.760195 1 Li py - 15 -2.702855 1 Li px 17 -2.677836 1 Li pz - 103 -2.288680 6 Li px 105 -2.261890 6 Li pz + 102 14.492167 6 Li s 14 -11.628775 1 Li s + 69 3.393105 5 Li s 127 3.380418 7 Li s + 98 -3.064648 6 Li s 15 -2.904448 1 Li px + 17 -2.878423 1 Li pz 12 -2.766429 1 Li py + 103 -2.492530 6 Li px 105 -2.465090 6 Li pz - Vector 56 Occ=0.000000D+00 E= 6.794552D-02 - MO Center= -3.2D-01, -1.6D-01, -3.3D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.823268D-02 + MO Center= -2.2D-01, -9.1D-02, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.700249 5 Li s 131 -8.687698 7 Li s - 69 -5.928886 5 Li s 127 5.900469 7 Li s - 53 3.796361 4 H s 33 -3.656214 2 H s - 15 -3.021033 1 Li px 17 3.022340 1 Li pz - 13 -2.431744 1 Li pz 11 2.356688 1 Li px + 131 -9.785812 7 Li s 73 9.686333 5 Li s + 69 -5.910472 5 Li s 127 5.935754 7 Li s + 33 -3.953854 2 H s 53 3.863156 4 H s + 17 3.300241 1 Li pz 15 -3.211622 1 Li px + 11 2.300700 1 Li px 13 -2.299801 1 Li pz - Vector 57 Occ=0.000000D+00 E= 6.931409D-02 - MO Center= 1.8D-01, 1.5D+00, 8.6D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.002719D-02 + MO Center= 1.2D-01, 1.5D+00, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.248898 6 Li s 14 23.921719 1 Li s - 43 -5.229201 3 H s 150 4.820930 8 H s - 103 3.944249 6 Li px 105 3.776430 6 Li pz - 17 2.978789 1 Li pz 15 2.860453 1 Li px - 149 -2.305054 8 H s 42 2.291579 3 H s + 102 -25.391704 6 Li s 14 24.000335 1 Li s + 43 -5.286211 3 H s 150 4.876308 8 H s + 103 3.919378 6 Li px 105 3.862604 6 Li pz + 15 2.814637 1 Li px 17 2.785966 1 Li pz + 98 -2.383802 6 Li s 42 2.291803 3 H s - Vector 58 Occ=0.000000D+00 E= 6.938051D-02 - MO Center= -2.5D-01, -1.3D+00, -3.3D-02, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.090670D-02 + MO Center= -3.9D-01, -7.3D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.835443 6 Li s 14 4.753817 1 Li s - 73 3.830383 5 Li s 131 -3.763949 7 Li s - 33 -3.687013 2 H s 13 2.351754 1 Li pz - 53 2.191570 4 H s 76 1.601279 5 Li pz - 11 -1.591264 1 Li px 101 1.435726 6 Li pz + 33 8.104850 2 H s 53 7.839834 4 H s + 14 -4.999156 1 Li s 10 -4.433092 1 Li s + 98 -3.822649 6 Li s 102 2.977387 6 Li s + 43 -1.851704 3 H s 150 1.785562 8 H s + 13 -1.624650 1 Li pz 12 -1.404035 1 Li py - Vector 59 Occ=0.000000D+00 E= 7.009835D-02 - MO Center= -3.2D-01, -7.5D-01, -4.2D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.119019D-02 + MO Center= -1.6D-01, -1.4D+00, -2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.840748 4 H s 33 7.475887 2 H s - 14 -5.529346 1 Li s 10 -5.199095 1 Li s - 102 3.716938 6 Li s 98 -2.965455 6 Li s - 11 -1.822486 1 Li px 43 -1.641733 3 H s - 150 1.500492 8 H s 13 -1.490561 1 Li pz + 53 3.078528 4 H s 73 2.449234 5 Li s + 11 -2.384504 1 Li px 131 -2.338542 7 Li s + 13 2.221814 1 Li pz 33 -2.033175 2 H s + 76 1.294550 5 Li pz 132 -1.276669 7 Li px + 101 1.232899 6 Li pz 52 -1.135778 4 H s - Vector 60 Occ=0.000000D+00 E= 8.666831D-02 - MO Center= 2.9D-01, -6.9D-01, 2.9D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.745498D-02 + MO Center= 2.7D-01, -7.1D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.714713 1 Li s 98 -7.793887 6 Li s - 10 5.406068 1 Li s 33 4.295686 2 H s - 53 4.288680 4 H s 73 -4.222167 5 Li s - 131 -4.227143 7 Li s 127 -3.265815 7 Li s - 69 -3.243711 5 Li s 99 2.365890 6 Li px + 14 12.328850 1 Li s 98 -7.847436 6 Li s + 10 5.971733 1 Li s 73 -4.644126 5 Li s + 131 -4.601100 7 Li s 33 3.760662 2 H s + 53 3.720952 4 H s 127 -3.257295 7 Li s + 69 -3.199682 5 Li s 99 2.360753 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.203349D-01 - MO Center= -1.8D-01, -3.5D-01, -1.8D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.218917D-01 + MO Center= -1.9D-01, -4.0D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.179512 6 Li s 14 2.057566 1 Li s - 131 -1.744430 7 Li s 73 -1.726336 5 Li s - 10 1.620338 1 Li s 102 1.452775 6 Li s - 94 0.887122 6 Li s 32 -0.833641 2 H s - 52 -0.831445 4 H s 99 0.825692 6 Li px + 98 2.710192 6 Li s 10 -2.306291 1 Li s + 14 -2.067663 1 Li s 73 1.674808 5 Li s + 131 1.666012 7 Li s 102 -1.345800 6 Li s + 99 -0.984999 6 Li px 101 -0.959789 6 Li pz + 94 -0.851366 6 Li s 32 0.781320 2 H s - Vector 62 Occ=0.000000D+00 E= 1.238276D-01 - MO Center= -4.9D-01, 4.5D-02, -4.4D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.238322D-01 + MO Center= -5.1D-01, 4.0D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.650166 2 H s 52 -0.652620 4 H s - 142 -0.561068 7 Li dxy 87 0.538058 5 Li dyz - 33 -0.523786 2 H s 53 0.514910 4 H s - 73 0.496142 5 Li s 83 -0.494574 5 Li dxx - 146 0.489507 7 Li dzz 131 -0.461604 7 Li s + 52 -0.657881 4 H s 32 0.641217 2 H s + 131 -0.588012 7 Li s 73 0.563134 5 Li s + 87 0.543107 5 Li dyz 142 -0.543106 7 Li dxy + 83 -0.498076 5 Li dxx 146 0.487804 7 Li dzz + 53 0.429209 4 H s 33 -0.396809 2 H s - Vector 63 Occ=0.000000D+00 E= 1.265564D-01 - MO Center= -3.7D-01, -4.2D-01, -4.3D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.280410D-01 + MO Center= -4.5D-01, -4.0D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.836665 1 Li s 98 -3.375758 6 Li s - 14 2.771981 1 Li s 69 -2.495658 5 Li s - 127 -2.494993 7 Li s 33 1.415959 2 H s - 53 1.399305 4 H s 12 1.305070 1 Li py - 11 1.245295 1 Li px 13 1.235286 1 Li pz + 10 6.184325 1 Li s 98 -3.460120 6 Li s + 14 3.159860 1 Li s 127 -2.635220 7 Li s + 69 -2.621588 5 Li s 33 1.470933 2 H s + 12 1.443677 1 Li py 53 1.450794 4 H s + 11 1.256458 1 Li px 13 1.244915 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.348730D-01 - MO Center= 6.9D-02, -7.1D-01, 4.9D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.323942D-01 + MO Center= 4.6D-02, -7.1D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.649735 2 H s 53 -3.644735 4 H s - 13 -0.922237 1 Li pz 11 0.895114 1 Li px - 52 0.744668 4 H s 32 -0.735643 2 H s - 116 0.611492 6 Li dyz 113 -0.600261 6 Li dxy - 144 -0.534115 7 Li dyy 86 0.530591 5 Li dyy + 33 3.786744 2 H s 53 -3.785810 4 H s + 13 -0.986154 1 Li pz 11 0.967345 1 Li px + 52 0.853080 4 H s 32 -0.844339 2 H s + 116 0.612141 6 Li dyz 113 -0.601734 6 Li dxy + 86 0.503517 5 Li dyy 144 -0.504136 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.646460D-01 - MO Center= -1.3D-01, -6.5D-01, -1.3D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.641572D-01 + MO Center= -1.5D-01, -6.2D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.013316 1 Li s 14 2.293561 1 Li s - 131 -2.127305 7 Li s 33 2.093334 2 H s - 53 2.094734 4 H s 73 -2.090599 5 Li s - 102 2.078862 6 Li s 69 -1.863962 5 Li s - 127 -1.856323 7 Li s 12 1.450665 1 Li py + 10 4.470024 1 Li s 14 2.618302 1 Li s + 131 -2.249397 7 Li s 73 -2.146627 5 Li s + 53 2.001661 4 H s 102 1.970770 6 Li s + 33 1.913495 2 H s 69 -1.913870 5 Li s + 127 -1.898117 7 Li s 98 -1.734125 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.672603D-01 - MO Center= -1.1D-01, -6.0D-01, -9.5D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 1.670473D-01 + MO Center= -1.0D-01, -6.2D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.267984 2 H s 53 -2.256510 4 H s - 73 -1.777637 5 Li s 131 1.748643 7 Li s - 142 0.766072 7 Li dxy 87 -0.755382 5 Li dyz - 32 0.638197 2 H s 123 -0.638504 7 Li s - 52 -0.630383 4 H s 65 0.630039 5 Li s + 33 2.149306 2 H s 53 -2.087308 4 H s + 73 -1.778730 5 Li s 131 1.681554 7 Li s + 87 -0.787621 5 Li dyz 142 0.789928 7 Li dxy + 116 -0.623954 6 Li dyz 113 0.590851 6 Li dxy + 32 0.586002 2 H s 144 -0.587560 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.720303D-01 - MO Center= -4.5D-01, -2.5D-02, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.712862D-01 + MO Center= -4.9D-01, -5.2D-02, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.805623 5 Li s 131 -1.781099 7 Li s - 33 -1.102946 2 H s 53 1.081292 4 H s - 85 -0.978055 5 Li dxz 143 0.974649 7 Li dxz - 84 -0.760108 5 Li dxy 145 0.762418 7 Li dyz - 17 0.646335 1 Li pz 15 -0.642033 1 Li px + 73 1.865880 5 Li s 131 -1.855361 7 Li s + 33 -1.101866 2 H s 53 1.095201 4 H s + 85 -0.964526 5 Li dxz 143 0.962141 7 Li dxz + 145 0.748772 7 Li dyz 84 -0.742959 5 Li dxy + 17 0.726852 1 Li pz 15 -0.718843 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.009280D-01 - MO Center= -2.4D-01, -7.7D-01, -2.5D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.019436D-01 + MO Center= -3.1D-01, -8.0D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.809160 2 H s 53 -2.775494 4 H s - 73 -0.994147 5 Li s 84 -0.986017 5 Li dxy - 131 0.987358 7 Li s 145 0.989386 7 Li dyz - 9 -0.951842 1 Li pz 7 0.925087 1 Li px - 101 -0.829715 6 Li pz 69 -0.818360 5 Li s + 33 2.912651 2 H s 53 -2.870075 4 H s + 131 1.213744 7 Li s 73 -1.198780 5 Li s + 9 -1.049528 1 Li pz 7 1.031131 1 Li px + 84 -1.036089 5 Li dxy 145 1.032310 7 Li dyz + 101 -0.844241 6 Li pz 17 -0.836269 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.033722D-01 - MO Center= -1.1D-01, -4.9D-01, -1.0D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.031651D-01 + MO Center= -1.2D-01, -5.0D-01, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.692820 1 Li s 10 2.591070 1 Li s - 98 -1.292913 6 Li s 131 -1.201911 7 Li s - 73 -1.174704 5 Li s 142 -0.909408 7 Li dxy - 87 -0.897594 5 Li dyz 11 0.802603 1 Li px - 13 0.793817 1 Li pz 32 -0.701643 2 H s + 10 3.037629 1 Li s 14 2.661304 1 Li s + 98 -1.538237 6 Li s 131 -1.477985 7 Li s + 73 -1.469652 5 Li s 142 -1.001361 7 Li dxy + 87 -0.979016 5 Li dyz 11 0.856166 1 Li px + 13 0.849730 1 Li pz 32 -0.705488 2 H s - Vector 70 Occ=0.000000D+00 E= 2.107649D-01 - MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.097370D-01 + MO Center= 1.0D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.512620 1 Li s 53 2.650412 4 H s - 33 2.627902 2 H s 14 2.432834 1 Li s - 69 -2.418509 5 Li s 127 -2.426977 7 Li s - 98 -1.837720 6 Li s 131 -1.548690 7 Li s - 73 -1.528698 5 Li s 114 1.367561 6 Li dxz + 10 3.494630 1 Li s 53 2.635890 4 H s + 14 2.587469 1 Li s 33 2.549318 2 H s + 127 -2.437875 7 Li s 69 -2.423104 5 Li s + 98 -1.910319 6 Li s 131 -1.564276 7 Li s + 73 -1.505268 5 Li s 114 1.371241 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.238546D-01 - MO Center= -1.2D-01, -9.8D-01, -1.3D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.235959D-01 + MO Center= -1.4D-01, -9.6D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.189364 6 Li s 102 -4.095625 6 Li s - 69 -2.353311 5 Li s 10 2.335803 1 Li s - 127 -2.320447 7 Li s 14 1.649370 1 Li s - 73 1.250772 5 Li s 131 1.199505 7 Li s - 33 -1.023803 2 H s 72 -1.010759 5 Li pz + 98 4.186233 6 Li s 102 -3.806614 6 Li s + 69 -2.493901 5 Li s 10 2.461883 1 Li s + 127 -2.471744 7 Li s 14 2.007980 1 Li s + 72 -1.086625 5 Li pz 128 -1.077047 7 Li px + 99 -0.975371 6 Li px 115 -0.969148 6 Li dyy - Vector 72 Occ=0.000000D+00 E= 2.332780D-01 - MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.6D+00 + Vector 72 Occ=0.000000D+00 E= 2.365298D-01 + MO Center= -8.4D-01, -1.4D+00, -8.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.844448 4 H s 33 1.812498 2 H s - 52 -1.786310 4 H s 32 1.770576 2 H s - 131 1.589076 7 Li s 73 -1.562580 5 Li s - 24 1.325557 1 Li dxx 29 -1.324776 1 Li dzz - 127 -0.973164 7 Li s 69 0.921523 5 Li s + 32 2.020866 2 H s 52 -2.006129 4 H s + 33 1.843116 2 H s 53 -1.811316 4 H s + 73 -1.803432 5 Li s 131 1.805531 7 Li s + 24 1.369268 1 Li dxx 29 -1.365907 1 Li dzz + 127 -1.192537 7 Li s 69 1.158137 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.432504D-01 - MO Center= 8.0D-02, -1.1D+00, 7.6D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.460051D-01 + MO Center= 4.0D-02, -1.1D+00, 3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.779996 1 Li s 98 -5.392094 6 Li s - 33 4.235895 2 H s 53 4.220761 4 H s - 73 -2.294097 5 Li s 131 -2.264209 7 Li s - 10 -2.031876 1 Li s 102 -1.790349 6 Li s - 32 1.776512 2 H s 52 1.749339 4 H s + 14 7.294420 1 Li s 98 -5.438079 6 Li s + 33 3.930399 2 H s 53 3.946433 4 H s + 102 -2.600804 6 Li s 131 -2.168121 7 Li s + 73 -2.144418 5 Li s 6 -1.681662 1 Li s + 114 1.577421 6 Li dxz 52 1.467297 4 H s - Vector 74 Occ=0.000000D+00 E= 2.601106D-01 - MO Center= 2.7D-01, -7.1D-01, 2.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.570046D-01 + MO Center= 1.6D-01, -6.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.803282 5 Li s 127 -2.803126 7 Li s - 131 2.238106 7 Li s 73 -2.181069 5 Li s - 53 -1.983437 4 H s 33 1.882668 2 H s - 87 -1.324615 5 Li dyz 142 1.299022 7 Li dxy - 52 -1.278782 4 H s 32 1.223968 2 H s + 69 2.606738 5 Li s 127 -2.619440 7 Li s + 131 1.987736 7 Li s 73 -1.954122 5 Li s + 53 -1.871580 4 H s 33 1.817905 2 H s + 87 -1.206704 5 Li dyz 142 1.192137 7 Li dxy + 116 1.104666 6 Li dyz 113 -1.088710 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.749258D-01 - MO Center= -4.9D-01, -9.9D-01, -4.7D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.775532D-01 + MO Center= -1.8D-01, -1.0D+00, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.374688 1 Li s 10 -3.980173 1 Li s - 73 -2.938132 5 Li s 131 -2.878469 7 Li s - 32 2.759171 2 H s 52 2.723331 4 H s - 33 2.141489 2 H s 53 2.123798 4 H s - 98 1.795918 6 Li s 27 1.323594 1 Li dyy + 10 4.734475 1 Li s 14 -4.055276 1 Li s + 32 -3.513909 2 H s 52 -3.502369 4 H s + 33 -3.247835 2 H s 53 -3.254041 4 H s + 73 2.600814 5 Li s 131 2.588710 7 Li s + 94 2.320375 6 Li s 102 -1.820756 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.785915D-01 - MO Center= -2.4D-01, -5.6D-01, -2.2D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.801008D-01 + MO Center= -4.9D-01, -6.1D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.786217 1 Li s 102 -5.275878 6 Li s - 10 2.740347 1 Li s 33 -2.717753 2 H s - 53 -2.680820 4 H s 94 2.230310 6 Li s - 32 -2.173223 2 H s 52 -2.109994 4 H s - 123 1.923263 7 Li s 65 1.882149 5 Li s + 14 10.884116 1 Li s 102 -6.063060 6 Li s + 131 -2.596064 7 Li s 73 -2.554872 5 Li s + 33 -1.986718 2 H s 53 -1.975675 4 H s + 94 1.909692 6 Li s 123 1.533672 7 Li s + 65 1.521959 5 Li s 95 -1.426387 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.081520D-01 - MO Center= -2.9D-02, -5.5D-01, -3.7D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.081582D-01 + MO Center= 2.3D-01, -2.3D-01, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.245886 7 Li s 73 6.185087 5 Li s - 52 5.167683 4 H s 32 -5.096552 2 H s - 53 3.120036 4 H s 33 -3.054160 2 H s - 97 2.799667 6 Li pz 65 -2.661503 5 Li s - 123 2.658840 7 Li s 95 -2.608425 6 Li px + 102 9.352547 6 Li s 14 -7.220608 1 Li s + 10 5.034656 1 Li s 94 -4.386461 6 Li s + 98 -3.707970 6 Li s 97 3.510005 6 Li pz + 95 3.397807 6 Li px 7 3.108710 1 Li px + 9 3.064309 1 Li pz 6 2.759188 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.105712D-01 - MO Center= 1.8D-01, -2.9D-01, 2.0D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.093025D-01 + MO Center= -8.6D-02, -6.2D-01, -3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.237296 6 Li s 14 -7.251416 1 Li s - 10 4.662409 1 Li s 94 -4.299789 6 Li s - 98 -3.511599 6 Li s 95 3.364175 6 Li px - 97 3.193401 6 Li pz 7 2.871515 1 Li px - 9 2.829815 1 Li pz 6 2.517983 1 Li s + 73 6.519132 5 Li s 131 -6.491761 7 Li s + 32 -5.130274 2 H s 52 5.041251 4 H s + 33 -3.205306 2 H s 53 3.207860 4 H s + 95 -2.885238 6 Li px 123 2.719349 7 Li s + 97 2.682974 6 Li pz 65 -2.629512 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.149911D-01 - MO Center= -2.4D-01, 7.0D-01, -2.5D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.164886D-01 + MO Center= -2.3D-01, 6.7D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.127153 1 Li s 98 -2.264915 6 Li s - 69 -2.231421 5 Li s 127 -2.197720 7 Li s - 65 -2.017264 5 Li s 123 -1.954527 7 Li s - 94 -1.409225 6 Li s 14 -1.379448 1 Li s - 73 1.254371 5 Li s 6 1.247627 1 Li s + 10 5.368851 1 Li s 98 -2.344755 6 Li s + 69 -2.210138 5 Li s 127 -2.163034 7 Li s + 65 -2.071686 5 Li s 123 -1.998869 7 Li s + 14 -1.746291 1 Li s 94 -1.567904 6 Li s + 6 1.522559 1 Li s 73 1.239872 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.351240D-01 - MO Center= -1.2D-01, -6.5D-01, -1.3D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.335500D-01 + MO Center= -2.0D-01, -5.1D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.138345 6 Li s 14 12.542600 1 Li s - 98 3.312866 6 Li s 26 -2.800118 1 Li dxz - 94 2.794455 6 Li s 95 -2.461106 6 Li px - 97 -2.414183 6 Li pz 7 -2.235684 1 Li px - 9 -2.205691 1 Li pz 103 1.940132 6 Li px + 102 -12.804982 6 Li s 14 12.647969 1 Li s + 98 3.010329 6 Li s 26 -2.784506 1 Li dxz + 94 2.654955 6 Li s 95 -2.381478 6 Li px + 97 -2.347871 6 Li pz 7 -2.188078 1 Li px + 9 -2.153908 1 Li pz 65 -2.094345 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.429399D-01 - MO Center= -4.5D-01, 1.9D-01, -4.8D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.433123D-01 + MO Center= -4.6D-01, 5.1D-02, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.266370 1 Li s 102 -3.069405 6 Li s - 6 -1.644558 1 Li s 131 -1.383829 7 Li s - 73 -1.292205 5 Li s 65 -1.265715 5 Li s - 123 -1.230411 7 Li s 86 1.088865 5 Li dyy - 144 1.070841 7 Li dyy 53 -0.884949 4 H s + 14 5.932581 1 Li s 102 -2.057188 6 Li s + 73 -1.757818 5 Li s 6 -1.666611 1 Li s + 131 -1.603060 7 Li s 26 0.984787 1 Li dxz + 123 -0.982558 7 Li s 144 0.956309 7 Li dyy + 86 0.942878 5 Li dyy 65 -0.932230 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.470145D-01 - MO Center= -5.3D-01, -5.4D-02, -5.2D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.468295D-01 + MO Center= -3.8D-01, 1.3D-01, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.268954 5 Li s 131 -8.246223 7 Li s - 69 -2.571791 5 Li s 127 2.560092 7 Li s - 65 -2.500668 5 Li s 123 2.492984 7 Li s - 17 2.072384 1 Li pz 15 -2.046629 1 Li px - 9 -1.835659 1 Li pz 7 1.821587 1 Li px + 131 -9.108605 7 Li s 73 9.050596 5 Li s + 65 -2.586768 5 Li s 123 2.580454 7 Li s + 127 2.234078 7 Li s 17 2.221327 1 Li pz + 69 -2.226288 5 Li s 15 -2.181018 1 Li px + 9 -2.068067 1 Li pz 7 2.039098 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.573813D-01 - MO Center= -4.4D-01, -3.4D-01, -4.3D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.590351D-01 + MO Center= -5.9D-01, -2.9D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.446772 7 Li s 73 4.420156 5 Li s - 32 1.485134 2 H s 52 -1.486795 4 H s - 33 1.327256 2 H s 53 -1.326317 4 H s - 97 -1.117774 6 Li pz 95 1.096010 6 Li px - 130 0.821177 7 Li pz 70 -0.814002 5 Li px + 73 2.104453 5 Li s 131 -2.083794 7 Li s + 127 -1.082853 7 Li s 69 1.071328 5 Li s + 32 0.907243 2 H s 52 -0.894355 4 H s + 53 -0.862458 4 H s 33 0.856427 2 H s + 130 0.777745 7 Li pz 70 -0.761250 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.612227D-01 - MO Center= -4.7D-01, 9.1D-02, -4.5D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.612973D-01 + MO Center= -5.7D-01, -1.5D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.839553 7 Li s 73 1.821079 5 Li s - 32 -1.059991 2 H s 52 1.046518 4 H s - 68 -0.980578 5 Li pz 124 0.978459 7 Li px - 69 -0.944597 5 Li s 127 0.934446 7 Li s - 17 0.819623 1 Li pz 15 -0.799142 1 Li px + 127 -1.130326 7 Li s 69 1.119049 5 Li s + 131 1.083161 7 Li s 73 -1.018714 5 Li s + 28 1.007099 1 Li dyz 25 -0.980739 1 Li dxy + 32 0.974675 2 H s 52 -0.947410 4 H s + 124 -0.897325 7 Li px 68 0.891973 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.738858D-01 - MO Center= -1.3D-01, -7.4D-01, -1.4D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.731752D-01 + MO Center= -1.6D-01, -6.2D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.616113 1 Li s 102 -2.697552 6 Li s - 94 -1.769879 6 Li s 98 -1.608650 6 Li s - 32 1.504386 2 H s 52 1.490476 4 H s - 6 1.084465 1 Li s 65 1.078422 5 Li s - 123 1.077574 7 Li s 10 0.893660 1 Li s + 14 3.008033 1 Li s 102 -2.725776 6 Li s + 32 1.456214 2 H s 52 1.429928 4 H s + 98 -1.429284 6 Li s 94 -1.358306 6 Li s + 6 1.144686 1 Li s 65 1.068618 5 Li s + 123 1.065790 7 Li s 10 1.038770 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.797971D-01 - MO Center= -5.4D-01, -9.6D-01, -5.5D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.811519D-01 + MO Center= -4.5D-01, -7.3D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.946933 1 Li s 10 -5.543429 1 Li s - 131 -3.796946 7 Li s 73 -3.771866 5 Li s - 6 -3.475178 1 Li s 102 -2.691426 6 Li s - 127 2.642953 7 Li s 69 2.622716 5 Li s - 94 -1.867296 6 Li s 27 1.775550 1 Li dyy + 14 10.560334 1 Li s 10 -5.100772 1 Li s + 131 -3.774681 7 Li s 73 -3.297380 5 Li s + 6 -3.015777 1 Li s 102 -2.827468 6 Li s + 127 2.658756 7 Li s 69 2.442073 5 Li s + 33 -2.069610 2 H s 94 -1.935124 6 Li s - Vector 87 Occ=0.000000D+00 E= 3.826883D-01 - MO Center= 2.4D-01, -6.1D-01, 2.2D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.813654D-01 + MO Center= 1.5D-01, -5.7D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.637424 2 H s 53 -1.633116 4 H s - 73 -1.307771 5 Li s 131 1.254725 7 Li s - 126 1.119607 7 Li pz 66 -1.111562 5 Li px - 7 -1.048975 1 Li px 9 1.053165 1 Li pz - 87 -0.806516 5 Li dyz 142 0.793788 7 Li dxy + 14 2.051592 1 Li s 53 -1.857818 4 H s + 73 -1.855899 5 Li s 7 -1.306236 1 Li px + 33 1.153116 2 H s 66 -1.126019 5 Li px + 117 1.098144 6 Li dzz 126 1.057190 7 Li pz + 10 -1.041471 1 Li s 69 1.022592 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.892646D-01 - MO Center= -1.1D-01, -1.2D+00, -7.9D-02, r^2= 9.1D+00 + Vector 88 Occ=0.000000D+00 E= 3.923687D-01 + MO Center= -2.3D-01, -8.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.769800 6 Li s 10 1.701513 1 Li s - 6 1.507149 1 Li s 94 -1.400001 6 Li s - 26 1.201907 1 Li dxz 14 -1.137667 1 Li s - 102 1.047033 6 Li s 11 0.981731 1 Li px - 13 0.961027 1 Li pz 32 0.926846 2 H s + 102 -2.468097 6 Li s 98 2.439712 6 Li s + 94 1.995135 6 Li s 73 1.857946 5 Li s + 131 1.814310 7 Li s 10 -1.578408 1 Li s + 14 -1.223975 1 Li s 6 -1.079232 1 Li s + 11 -1.083276 1 Li px 13 -1.072679 1 Li pz - Vector 89 Occ=0.000000D+00 E= 3.955393D-01 - MO Center= -1.1D-01, 1.2D+00, -1.2D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.973369D-01 + MO Center= -7.5D-02, 4.1D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.952032 1 Li s 73 -5.574161 5 Li s - 131 -5.583194 7 Li s 16 1.514506 1 Li py - 6 -1.436640 1 Li s 102 1.358338 6 Li s - 10 -1.291725 1 Li s 26 -1.290484 1 Li dxz - 94 -1.254181 6 Li s 98 -1.193825 6 Li s + 14 11.130926 1 Li s 73 -5.265354 5 Li s + 131 -5.282306 7 Li s 10 -2.612633 1 Li s + 6 -2.383538 1 Li s 26 -1.874315 1 Li dxz + 16 1.388822 1 Li py 7 -1.023026 1 Li px + 9 -1.022141 1 Li pz 27 1.012157 1 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.113354D-01 - MO Center= 1.6D-01, -6.3D-01, 1.1D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.076744D-01 + MO Center= 8.2D-02, -6.1D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.774256 2 H s 52 -2.763210 4 H s - 95 2.526226 6 Li px 97 -2.534061 6 Li pz - 66 -1.259356 5 Li px 126 1.230458 7 Li pz - 112 -1.140879 6 Li dxx 117 1.119122 6 Li dzz - 73 1.102361 5 Li s 131 -1.102898 7 Li s + 97 -2.381673 6 Li pz 32 2.359482 2 H s + 52 -2.361083 4 H s 95 2.341581 6 Li px + 66 -1.490376 5 Li px 126 1.483728 7 Li pz + 9 1.324854 1 Li pz 7 -1.310511 1 Li px + 73 1.249360 5 Li s 131 -1.237259 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.176243D-01 - MO Center= 7.4D-01, -1.4D+00, 7.4D-01, r^2= 8.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.176724D-01 + MO Center= 5.3D-01, -1.0D+00, 5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.971672 6 Li s 97 -1.675352 6 Li pz - 95 -1.618921 6 Li px 96 -1.554240 6 Li py - 52 -1.537810 4 H s 32 -1.463985 2 H s - 26 -1.433841 1 Li dxz 114 1.199092 6 Li dxz - 92 1.112560 6 Li py 117 1.114357 6 Li dzz + 14 1.785461 1 Li s 102 -1.789596 6 Li s + 26 1.652215 1 Li dxz 96 1.470918 6 Li py + 6 1.442933 1 Li s 94 -1.227950 6 Li s + 97 1.220828 6 Li pz 95 1.197476 6 Li px + 92 -1.031163 6 Li py 114 -1.033929 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.252328D-01 - MO Center= -6.5D-01, -8.3D-01, -6.4D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.282386D-01 + MO Center= -3.5D-01, -5.2D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.375126 1 Li s 73 -3.152360 5 Li s - 131 -3.153415 7 Li s 26 2.684626 1 Li dxz - 8 -2.271967 1 Li py 7 1.733063 1 Li px - 114 -1.668768 6 Li dxz 32 -1.641797 2 H s - 52 -1.641797 4 H s 9 1.616619 1 Li pz + 14 7.531670 1 Li s 73 -3.300098 5 Li s + 131 -3.310770 7 Li s 52 -3.135751 4 H s + 32 -2.982831 2 H s 26 2.038663 1 Li dxz + 8 -2.024477 1 Li py 146 1.661079 7 Li dzz + 126 -1.591595 7 Li pz 125 -1.488700 7 Li py - Vector 93 Occ=0.000000D+00 E= 4.274159D-01 - MO Center= -2.6D-01, -8.3D-01, -3.0D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.285433D-01 + MO Center= -2.5D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.675263 2 H s 52 2.605478 4 H s - 112 -2.377136 6 Li dxx 117 -2.347724 6 Li dzz - 95 2.313860 6 Li px 97 2.250064 6 Li pz - 24 2.002442 1 Li dxx 29 1.978374 1 Li dzz - 7 1.842281 1 Li px 14 -1.828505 1 Li s + 95 3.006380 6 Li px 7 2.869536 1 Li px + 97 2.806823 6 Li pz 14 2.536706 1 Li s + 112 -2.440139 6 Li dxx 9 2.379836 1 Li pz + 117 -2.333687 6 Li dzz 114 -2.181020 6 Li dxz + 24 1.975106 1 Li dxx 26 1.900378 1 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.342280D-01 - MO Center= -3.3D-01, -1.2D-01, -2.7D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.302431D-01 + MO Center= -2.9D-01, -2.6D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.592251 1 Li pz 7 3.453201 1 Li px - 146 2.180826 7 Li dzz 83 -2.133887 5 Li dxx - 28 -2.019211 1 Li dyz 25 1.992590 1 Li dxy - 126 -1.952530 7 Li pz 66 1.901541 5 Li px - 123 -1.837107 7 Li s 65 1.807560 5 Li s + 9 3.730367 1 Li pz 7 -3.279134 1 Li px + 33 2.001589 2 H s 83 1.998236 5 Li dxx + 25 -1.964684 1 Li dxy 28 1.959167 1 Li dyz + 146 -1.951107 7 Li dzz 32 -1.784369 2 H s + 53 -1.767418 4 H s 52 1.727822 4 H s - Vector 95 Occ=0.000000D+00 E= 4.663867D-01 - MO Center= 2.4D-02, -7.7D-01, 2.9D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.642290D-01 + MO Center= 1.5D-02, -5.8D-01, 2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.443683 2 H s 52 -4.434936 4 H s - 33 -2.203412 2 H s 53 2.201250 4 H s - 131 -1.877048 7 Li s 73 1.850804 5 Li s - 9 -1.262885 1 Li pz 7 1.228105 1 Li px - 127 1.221385 7 Li s 69 -1.205438 5 Li s + 32 4.383249 2 H s 52 -4.370066 4 H s + 33 -2.283033 2 H s 53 2.271671 4 H s + 131 -1.991520 7 Li s 73 1.978718 5 Li s + 127 1.291906 7 Li s 69 -1.275661 5 Li s + 7 1.093511 1 Li px 9 -1.098069 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.784236D-01 - MO Center= -2.6D-01, -8.5D-02, -2.7D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.781113D-01 + MO Center= -2.7D-01, -1.1D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.033711 4 H s 32 3.002766 2 H s - 24 -2.824913 1 Li dxx 29 -2.809993 1 Li dzz - 7 -2.570175 1 Li px 9 -2.545992 1 Li pz - 6 2.201581 1 Li s 53 -1.885996 4 H s - 33 -1.873417 2 H s 114 1.816515 6 Li dxz + 32 -3.062379 2 H s 52 -3.075310 4 H s + 24 2.839135 1 Li dxx 29 2.820789 1 Li dzz + 7 2.552351 1 Li px 9 2.518063 1 Li pz + 6 -2.186269 1 Li s 114 -1.840827 6 Li dxz + 27 1.687131 1 Li dyy 33 1.621332 2 H s - Vector 97 Occ=0.000000D+00 E= 5.106321D-01 - MO Center= 1.9D-01, 3.8D-01, 1.9D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.126019D-01 + MO Center= 2.1D-01, 6.1D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.730285 6 Li s 14 -3.253261 1 Li s - 32 -2.686962 2 H s 52 -2.678444 4 H s - 53 2.479690 4 H s 33 2.435127 2 H s - 10 2.404272 1 Li s 42 -2.054435 3 H s - 98 -1.984727 6 Li s 149 1.898401 8 H s + 102 4.306192 6 Li s 14 -3.659110 1 Li s + 52 -2.625074 4 H s 10 2.593549 1 Li s + 32 -2.510249 2 H s 53 2.407725 4 H s + 42 -2.249934 3 H s 33 2.199086 2 H s + 149 2.092291 8 H s 98 -1.942210 6 Li s + + Vector 98 Occ=0.000000D+00 E= 5.134338D-01 + MO Center= 2.0D-01, 1.2D+00, 2.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.078745 7 Li s 73 2.006970 5 Li s + 9 -1.647203 1 Li pz 7 1.624278 1 Li px + 68 -1.534473 5 Li pz 124 1.372605 7 Li px + 66 1.234131 5 Li px 33 1.226595 2 H s + 65 1.230178 5 Li s 25 1.192375 1 Li dxy + + Vector 99 Occ=0.000000D+00 E= 5.294672D-01 + MO Center= 1.7D-01, 9.3D-01, 1.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.836944 6 Li s 14 -5.578989 1 Li s + 95 2.252748 6 Li px 97 2.224930 6 Li pz + 53 1.941269 4 H s 33 1.912168 2 H s + 98 -1.902998 6 Li s 149 1.837551 8 H s + 112 -1.794045 6 Li dxx 117 -1.776121 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.592548D-01 + MO Center= -5.9D-01, -1.2D+00, -4.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.207016 2 H s 9 -2.167716 1 Li pz + 32 -2.018264 2 H s 7 1.984913 1 Li px + 52 1.950615 4 H s 53 -1.938697 4 H s + 123 1.833046 7 Li s 65 -1.699946 5 Li s + 73 -1.361804 5 Li s 131 1.332656 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.593796D-01 + MO Center= -2.1D-02, 5.1D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.438868 1 Li s 102 -6.632706 6 Li s + 98 -4.604935 6 Li s 53 3.272416 4 H s + 33 3.101723 2 H s 43 -2.913451 3 H s + 42 2.825701 3 H s 150 2.779566 8 H s + 10 2.677289 1 Li s 149 -2.417608 8 H s + + Vector 102 Occ=0.000000D+00 E= 6.168300D-01 + MO Center= -8.2D-02, -3.4D-01, -8.1D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.327045 1 Li s 94 3.321780 6 Li s + 6 2.886964 1 Li s 131 -2.459261 7 Li s + 73 -2.420304 5 Li s 29 -2.387993 1 Li dzz + 24 -2.371509 1 Li dxx 8 -2.253269 1 Li py + 27 -2.165669 1 Li dyy 68 1.844766 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.430965D-01 + MO Center= 3.3D-01, -9.7D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.747203 4 H s 32 3.537725 2 H s + 65 1.260264 5 Li s 123 -1.117640 7 Li s + 97 -1.034621 6 Li pz 95 0.886950 6 Li px + 33 -0.857492 2 H s 53 0.850338 4 H s + 68 0.765580 5 Li pz 124 -0.711596 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.472974D-01 + MO Center= 1.1D-01, -8.3D-01, 2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.015569 6 Li s 14 2.191876 1 Li s + 10 2.106029 1 Li s 32 -2.111160 2 H s + 52 -1.705328 4 H s 98 -1.652571 6 Li s + 123 1.366800 7 Li s 65 1.234639 5 Li s + 102 -1.180872 6 Li s 95 -1.159556 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.722406D-01 + MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.423436 1 Li pz 7 2.363296 1 Li px + 32 1.602666 2 H s 52 -1.580215 4 H s + 29 -1.404234 1 Li dzz 24 1.368388 1 Li dxx + 28 -1.082423 1 Li dyz 25 1.076340 1 Li dxy + 65 -1.076148 5 Li s 123 1.060557 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.059780D-01 + MO Center= 1.0D-01, -6.6D-02, 8.1D-03, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.965680 1 Li s 52 1.677386 4 H s + 32 1.638466 2 H s 102 -1.463978 6 Li s + 7 -1.188418 1 Li px 65 -1.151606 5 Li s + 94 1.154884 6 Li s 123 -1.112978 7 Li s + 9 -1.092999 1 Li pz 98 1.062266 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.112808D-01 + MO Center= 1.9D-01, -1.8D-01, 2.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.964631 7 Li s 65 0.910309 5 Li s + 73 -0.768020 5 Li s 69 0.757043 5 Li s + 127 -0.756581 7 Li s 131 0.743397 7 Li s + 9 -0.708137 1 Li pz 112 0.700583 6 Li dxx + 117 -0.697584 6 Li dzz 37 -0.628296 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.188075D-01 + MO Center= 2.3D-01, 2.0D+00, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.290097 4 H s 32 1.263253 2 H s + 98 1.222690 6 Li s 123 -1.204733 7 Li s + 65 -1.186068 5 Li s 14 -0.952025 1 Li s + 33 -0.724064 2 H s 53 -0.720571 4 H s + 131 0.709923 7 Li s 73 0.704412 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.317955D-01 + MO Center= 2.6D-01, 2.0D+00, 2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.032317 2 H s 52 -1.024465 4 H s + 49 -0.758058 3 H pz 47 0.754197 3 H px + 154 -0.738505 8 H px 156 0.741953 8 H pz + 123 -0.558408 7 Li s 65 0.543193 5 Li s + 127 -0.532677 7 Li s 69 0.519838 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.446882D-01 + MO Center= 2.5D-01, 1.9D+00, 2.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.519039 6 Li s 32 -1.189629 2 H s + 52 -1.179572 4 H s 155 1.071337 8 H py + 48 -1.017193 3 H py 102 -0.998811 6 Li s + 95 -0.900299 6 Li px 97 -0.878596 6 Li pz + 98 0.877435 6 Li s 10 -0.855349 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.916354D-01 + MO Center= 1.7D-01, -3.5D-01, 1.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.179928 6 Li s 33 1.329834 2 H s + 53 1.331971 4 H s 115 -1.115222 6 Li dyy + 32 -1.062934 2 H s 52 -1.061790 4 H s + 102 0.934346 6 Li s 123 -0.862007 7 Li s + 65 -0.850587 5 Li s 69 -0.837822 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.079853D+00 + MO Center= -4.6D-01, 1.4D-01, -5.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.659066 5 Li dyz 136 0.646892 7 Li dxy + 78 -0.639842 5 Li dxy 77 0.618559 5 Li dxx + 139 0.608688 7 Li dyz 140 -0.598543 7 Li dzz + 52 0.370529 4 H s 87 0.369254 5 Li dyz + 32 -0.362373 2 H s 142 -0.362149 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.090733D+00 + MO Center= -4.9D-01, 1.4D-01, -5.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.077298 1 Li s 78 -1.111645 5 Li dxy + 139 -1.082330 7 Li dyz 10 1.069537 1 Li s + 73 -0.886023 5 Li s 131 -0.889304 7 Li s + 98 -0.679630 6 Li s 69 -0.592844 5 Li s + 84 0.592221 5 Li dxy 127 -0.585658 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.093925D+00 + MO Center= 7.2D-03, 1.6D-01, -1.0D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.083542 5 Li dxz 53 -0.835321 4 H s + 78 0.820949 5 Li dxy 139 -0.806807 7 Li dyz + 137 -0.782391 7 Li dxz 33 0.749704 2 H s + 65 0.720829 5 Li s 123 -0.571587 7 Li s + 85 -0.549221 5 Li dxz 52 -0.527689 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.094545D+00 + MO Center= -1.1D+00, 1.3D-01, 1.2D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.978591 7 Li dxz 98 0.898826 6 Li s + 138 -0.662572 7 Li dyy 102 -0.612415 6 Li s + 79 0.592827 5 Li dxz 136 -0.513205 7 Li dxy + 143 -0.508967 7 Li dxz 123 0.504244 7 Li s + 80 -0.496505 5 Li dyy 10 -0.483095 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.128020D+00 + MO Center= -4.5D-01, 4.9D-02, -4.9D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.059376 4 H s 32 1.044014 2 H s + 53 -0.910926 4 H s 33 0.881224 2 H s + 97 -0.809425 6 Li pz 95 0.789971 6 Li px + 82 0.740805 5 Li dzz 135 -0.724966 7 Li dxx + 86 0.647866 5 Li dyy 144 -0.638958 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.133086D+00 + MO Center= -3.1D-01, -2.9D-01, -5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.740159 1 Li s 10 3.044181 1 Li s + 98 -2.442975 6 Li s 65 -1.748312 5 Li s + 123 -1.513696 7 Li s 27 -1.461137 1 Li dyy + 69 -1.308733 5 Li s 127 -1.203917 7 Li s + 53 1.085220 4 H s 33 1.065375 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.135844D+00 + MO Center= -5.6D-01, -2.6D-01, -3.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.665841 7 Li s 65 2.523031 5 Li s + 73 -1.477004 5 Li s 131 1.470639 7 Li s + 127 -1.170332 7 Li s 69 1.070457 5 Li s + 32 0.953680 2 H s 9 0.947497 1 Li pz + 7 -0.900215 1 Li px 52 -0.881516 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.143657D+00 + MO Center= 2.1D-01, -6.3D-01, 7.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.278306 1 Li s 94 2.213699 6 Li s + 53 -2.102352 4 H s 33 -1.998549 2 H s + 102 -1.695026 6 Li s 98 1.332488 6 Li s + 6 1.259632 1 Li s 131 1.240506 7 Li s + 73 1.176720 5 Li s 52 -0.994225 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.144651D+00 + MO Center= -2.0D-01, -5.0D-01, -4.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.195070 6 Li s 65 1.732821 5 Li s + 10 -1.663293 1 Li s 123 1.523654 7 Li s + 115 -1.266495 6 Li dyy 6 -1.194643 1 Li s + 112 -1.043281 6 Li dxx 117 -0.966513 6 Li dzz + 82 -0.935556 5 Li dzz 135 -0.826428 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.145812D+00 + MO Center= -2.6D-01, -4.2D-01, 1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.442614 7 Li s 33 -1.272057 2 H s + 53 1.119813 4 H s 65 -1.047779 5 Li s + 146 -0.843469 7 Li dzz 32 -0.683046 2 H s + 136 0.679543 7 Li dxy 52 0.673785 4 H s + 135 -0.664032 7 Li dxx 73 0.659046 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.164501D+00 + MO Center= 3.9D-01, -1.4D+00, 3.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.612319 1 Li s 94 1.799592 6 Li s + 108 1.176527 6 Li dxz 14 -1.043152 1 Li s + 98 0.845180 6 Li s 112 -0.841313 6 Li dxx + 117 -0.825247 6 Li dzz 114 -0.809248 6 Li dxz + 107 0.775145 6 Li dxy 20 0.761489 1 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.171393D+00 + MO Center= -5.5D-01, -1.3D+00, -5.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.992061 6 Li s 19 -0.921062 1 Li dxy + 22 -0.911908 1 Li dyz 98 -0.795944 6 Li s + 123 -0.777139 7 Li s 65 -0.766977 5 Li s + 112 -0.746778 6 Li dxx 25 0.731181 1 Li dxy + 117 -0.733587 6 Li dzz 28 0.721168 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.187510D+00 + MO Center= 8.8D-01, -1.5D+00, 8.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.345707 6 Li dyz 107 1.314134 6 Li dxy + 123 1.109291 7 Li s 65 -1.102585 5 Li s + 33 1.085874 2 H s 53 -1.068183 4 H s + 73 -0.936093 5 Li s 131 0.938688 7 Li s + 52 -0.780401 4 H s 32 0.766233 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.197235D+00 + MO Center= 6.7D-02, -1.2D+00, 6.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.593942 6 Li s 6 -3.793321 1 Li s + 123 -2.009147 7 Li s 65 -1.977704 5 Li s + 98 1.648470 6 Li s 102 -1.532304 6 Li s + 114 1.454989 6 Li dxz 27 1.440650 1 Li dyy + 26 -1.373229 1 Li dxz 115 -1.369276 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.203702D+00 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699081 1 Li s 98 -1.412951 6 Li s + 10 -1.344921 1 Li s 102 1.129813 6 Li s + 94 -1.061083 6 Li s 32 -0.931834 2 H s + 52 -0.923737 4 H s 19 0.906631 1 Li dxy + 22 0.878321 1 Li dyz 107 -0.815592 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.211841D+00 + MO Center= -8.1D-01, -1.3D+00, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.517795 7 Li s 65 1.508919 5 Li s + 33 1.248698 2 H s 53 -1.242176 4 H s + 32 -1.089447 2 H s 52 1.086678 4 H s + 73 -0.982586 5 Li s 131 0.976674 7 Li s + 22 -0.790214 1 Li dyz 28 0.777514 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.248949D+00 + MO Center= -6.9D-01, -1.1D+00, -6.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.954351 6 Li s 6 -2.231229 1 Li s + 10 -1.843541 1 Li s 20 1.553360 1 Li dxz + 69 1.179270 5 Li s 127 1.183478 7 Li s + 115 -1.129655 6 Li dyy 112 -1.106786 6 Li dxx + 26 -1.097158 1 Li dxz 117 -1.099031 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.287818D+00 + MO Center= -8.9D-01, -1.1D+00, -8.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.167125 7 Li s 65 2.149877 5 Li s + 28 1.468925 1 Li dyz 25 -1.446067 1 Li dxy + 9 1.275880 1 Li pz 7 -1.238579 1 Li px + 22 -1.202784 1 Li dyz 19 1.182939 1 Li dxy + 73 -0.769411 5 Li s 131 0.771903 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.320198D+00 + MO Center= 2.7D-01, 2.3D+00, 2.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.249285 3 H s 148 -6.244647 8 H s + 47 2.702559 3 H px 49 2.693022 3 H pz + 154 2.695600 8 H px 156 2.685994 8 H pz + 65 -1.794658 5 Li s 123 -1.765379 7 Li s + 102 -1.405545 6 Li s 14 1.357722 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.358306D+00 + MO Center= 2.7D-01, -5.1D-01, 2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.251153 8 H s 41 2.191376 3 H s + 14 1.843773 1 Li s 98 -1.222685 6 Li s + 102 -1.198848 6 Li s 65 1.001482 5 Li s + 123 1.005684 7 Li s 47 0.984777 3 H px + 49 0.980466 3 H pz 154 0.968318 8 H px + + Vector 132 Occ=0.000000D+00 E= 1.421833D+00 + MO Center= 3.0D-01, -9.7D-01, 3.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.137780 5 Li s 123 -6.022633 7 Li s + 83 -2.223673 5 Li dxx 146 2.192034 7 Li dzz + 86 -2.146937 5 Li dyy 144 2.108841 7 Li dyy + 88 -2.057599 5 Li dzz 141 2.019988 7 Li dxx + 80 -1.226238 5 Li dyy 138 1.209362 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450058D+00 + MO Center= -4.7D-01, -1.7D-01, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.183037 5 Li s 123 14.003400 7 Li s + 6 8.631008 1 Li s 94 5.630826 6 Li s + 88 -4.851401 5 Li dzz 141 -4.789286 7 Li dxx + 83 -4.738817 5 Li dxx 86 -4.742781 5 Li dyy + 144 -4.683890 7 Li dyy 146 -4.690870 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.461655D+00 + MO Center= -4.5D-01, 4.2D-02, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.915806 7 Li s 65 14.735021 5 Li s + 141 4.958158 7 Li dxx 88 -4.897569 5 Li dzz + 144 4.887489 7 Li dyy 86 -4.829211 5 Li dyy + 146 4.824329 7 Li dzz 83 -4.762918 5 Li dxx + 140 2.614606 7 Li dzz 77 -2.583860 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.526860D+00 + MO Center= 2.9D-01, -1.2D+00, 2.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.199337 6 Li s 6 10.896862 1 Li s + 123 -7.495018 7 Li s 65 -7.452811 5 Li s + 112 -6.300594 6 Li dxx 117 -6.297358 6 Li dzz + 115 -5.970346 6 Li dyy 27 -3.926579 1 Li dyy + 24 -3.718697 1 Li dxx 29 -3.735400 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.568385D+00 + MO Center= -2.8D-01, -1.4D+00, -2.8D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.588622 1 Li s 94 -12.572834 6 Li s + 24 -6.755375 1 Li dxx 29 -6.747418 1 Li dzz + 27 -6.178445 1 Li dyy 112 4.971552 6 Li dxx + 117 4.950037 6 Li dzz 115 4.215980 6 Li dyy + 123 -3.366495 7 Li s 21 -3.317488 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.238224D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.657509 1 Li s 131 -1.862842 7 Li s + 73 -1.850210 5 Li s 148 1.745988 8 H s + 41 1.223780 3 H s 147 -1.183851 8 H s + 42 -1.156232 3 H s 149 -1.149473 8 H s + 40 -1.058495 3 H s 43 0.750857 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.345618D+00 + MO Center= 3.1D-01, 2.8D+00, 3.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.270591 6 Li s 41 3.712534 3 H s + 148 -3.513190 8 H s 14 -3.373996 1 Li s + 42 -2.230868 3 H s 149 2.040710 8 H s + 43 1.783765 3 H s 150 -1.631697 8 H s + 40 -1.145953 3 H s 147 1.016249 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.364921D+00 + MO Center= 1.9D-01, -1.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.930834 4 H s 32 2.895429 2 H s + 51 -1.983449 4 H s 31 -1.962282 2 H s + 53 -1.934193 4 H s 33 -1.922652 2 H s + 98 1.577308 6 Li s 50 1.161417 4 H s + 30 1.149021 2 H s 10 -0.895807 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.386099D+00 + MO Center= 1.9D-01, -1.3D+00, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.131299 2 H s 52 -3.101428 4 H s + 31 -2.019138 2 H s 51 1.996834 4 H s + 33 -1.471381 2 H s 53 1.446604 4 H s + 30 1.174820 2 H s 50 -1.161816 4 H s + 97 -0.657495 6 Li pz 95 0.650306 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.226095D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.679736 1 Li s 148 0.617779 8 H s + 41 0.587890 3 H s 44 0.520951 3 H px + 46 0.518914 3 H pz 151 -0.520415 8 H px + 153 -0.519052 8 H pz 123 -0.433070 7 Li s + 65 -0.427315 5 Li s 42 -0.419839 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.543229D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.601128 8 H px 153 -0.603408 8 H pz + 44 0.581419 3 H px 46 -0.583987 3 H pz + 65 -0.441137 5 Li s 123 0.437321 7 Li s + 131 0.421957 7 Li s 73 -0.416264 5 Li s + 127 -0.406086 7 Li s 69 0.403171 5 Li s + + Vector 143 Occ=0.000000D+00 E= 3.564561D+00 + MO Center= 3.5D-01, 2.8D+00, 3.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.856082 8 H py 123 0.814624 7 Li s + 45 0.810345 3 H py 65 0.797833 5 Li s + 102 0.536583 6 Li s 6 -0.529188 1 Li s + 155 -0.434295 8 H py 48 -0.423245 3 H py + 27 0.395792 1 Li dyy 29 0.357883 1 Li dzz + + Vector 144 Occ=0.000000D+00 E= 3.733232D+00 + MO Center= 1.9D-01, -1.2D+00, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.082294 2 H s 52 -1.085714 4 H s + 55 0.790524 4 H py 35 -0.786491 2 H py + 38 0.534094 2 H py 58 -0.536499 4 H py + 56 0.363593 4 H pz 34 -0.353706 2 H px + 97 -0.343699 6 Li pz 95 0.334012 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.753936D+00 + MO Center= 1.7D-01, -1.1D+00, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.862126 2 H s 52 0.856309 4 H s + 35 -0.796349 2 H py 55 -0.787243 4 H py + 94 -0.777794 6 Li s 38 0.548180 2 H py + 58 0.541602 4 H py 10 -0.450490 1 Li s + 95 0.452014 6 Li px 97 0.441103 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.809191D+00 + MO Center= -3.9D-01, -1.2D+00, 7.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.089161 2 H pz 32 0.969689 2 H s + 9 -0.832985 1 Li pz 39 -0.815496 2 H pz + 54 -0.578952 4 H px 52 -0.514895 4 H s + 7 0.489415 1 Li px 6 -0.463365 1 Li s + 57 0.430912 4 H px 65 -0.393286 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.810410D+00 + MO Center= 7.0D-01, -1.2D+00, -4.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.444822 1 Li s 14 -1.175310 1 Li s + 54 -1.066622 4 H px 52 -0.939260 4 H s + 57 0.803195 4 H px 102 0.769324 6 Li s + 7 0.741453 1 Li px 123 0.715089 7 Li s + 65 0.596325 5 Li s 36 -0.525971 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.826484D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.649524 3 H px 46 -0.651004 3 H pz + 151 -0.632434 8 H px 153 0.633983 8 H pz + 47 -0.476425 3 H px 49 0.477581 3 H pz + 154 0.465205 8 H px 156 -0.466273 8 H pz + 65 -0.275854 5 Li s 123 0.270697 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.839419D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.928774 3 H py 152 -0.890938 8 H py + 48 -0.695458 3 H py 155 0.667448 8 H py + 98 0.608972 6 Li s 65 0.582437 5 Li s + 123 0.569734 7 Li s 10 -0.461438 1 Li s + 102 -0.374064 6 Li s 94 -0.365242 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.962997D+00 + MO Center= 3.5D-01, -1.2D+00, -4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.038829 5 Li s 123 -0.921974 7 Li s + 56 -0.903563 4 H pz 59 0.811315 4 H pz + 34 0.760646 2 H px 37 -0.686291 2 H px + 55 0.419234 4 H py 58 -0.376177 4 H py + 35 -0.361673 2 H py 97 0.347922 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.966579D+00 + MO Center= 1.5D-03, -1.2D+00, 3.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.781263 6 Li s 34 0.881665 2 H px + 37 -0.780199 2 H px 123 -0.743091 7 Li s + 56 0.734521 4 H pz 59 -0.646957 4 H pz + 65 -0.570905 5 Li s 98 -0.489879 6 Li s + 14 0.469675 1 Li s 115 -0.461077 6 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.290606D+00 + MO Center= -2.6D-01, -4.5D-01, -2.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.730678 5 Li s 123 2.712287 7 Li s + 94 2.279025 6 Li s 6 -1.908076 1 Li s + 60 -0.924882 5 Li s 118 -0.919531 7 Li s + 89 -0.734043 6 Li s 61 0.717784 5 Li s + 119 0.714124 7 Li s 88 -0.702799 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315695D+00 + MO Center= -5.1D-01, 1.0D-01, -4.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.320768 5 Li s 123 -3.327695 7 Li s + 60 -1.136093 5 Li s 118 1.138782 7 Li s + 73 0.937150 5 Li s 131 -0.939157 7 Li s + 61 0.884191 5 Li s 88 -0.883059 5 Li dzz + 119 -0.886454 7 Li s 141 0.884644 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.355061D+00 + MO Center= -6.9D-01, -1.0D+00, -6.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.495054 1 Li s 123 1.576001 7 Li s + 65 1.561900 5 Li s 14 1.279554 1 Li s + 1 -1.263441 1 Li s 2 1.022244 1 Li s + 94 -0.974334 6 Li s 10 -0.884687 1 Li s + 27 -0.882352 1 Li dyy 24 -0.849805 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.394400D+00 + MO Center= 4.8D-01, -1.4D+00, 4.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.472549 6 Li s 6 2.359089 1 Li s + 89 -1.351510 6 Li s 90 1.121214 6 Li s + 115 -0.903296 6 Li dyy 112 -0.897244 6 Li dxx + 117 -0.897680 6 Li dzz 106 -0.871350 6 Li dxx + 111 -0.871553 6 Li dzz 1 -0.777219 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.040478D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.730882 8 H s 41 1.704928 3 H s + 102 -1.304061 6 Li s 14 1.154888 1 Li s + 47 0.973525 3 H px 49 0.969966 3 H pz + 154 0.969006 8 H px 156 0.965752 8 H pz + 44 -0.837878 3 H px 46 -0.834855 3 H pz alpha - beta orbital overlaps @@ -98876,98 +154948,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.701 0.913 0.734 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.718 0.912 0.744 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 19 18 21 19 - overlap 0.899 0.872 0.755 0.958 0.942 0.901 0.536 0.795 0.637 0.738 + beta 11 13 12 14 15 16 19 17 21 19 + overlap 0.896 0.865 0.751 0.968 0.936 0.895 0.500 0.800 0.659 0.776 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 22 23 26 27 25 28 30 29 - overlap 0.599 0.640 0.866 0.727 0.706 0.766 0.550 0.767 0.834 0.949 + beta 20 24 22 23 26 27 25 28 29 30 + overlap 0.594 0.567 0.914 0.700 0.723 0.786 0.512 0.774 0.937 0.805 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.924 0.954 0.895 0.944 0.723 0.920 0.657 0.793 0.949 0.878 + overlap 0.930 0.941 0.895 0.943 0.665 0.916 0.802 0.749 0.959 0.859 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 46 48 49 51 - overlap 0.979 0.792 0.946 0.697 0.870 0.874 0.564 0.705 0.813 0.957 + beta 41 43 42 45 46 47 44 48 51 49 + overlap 0.975 0.784 0.949 0.762 0.640 0.752 0.537 0.690 0.908 0.725 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 58 56 59 57 60 - overlap 0.661 0.901 0.718 0.882 0.914 0.831 0.854 0.901 0.962 0.932 + beta 53 50 52 54 55 59 56 58 57 60 + overlap 0.674 0.928 0.735 0.894 0.901 0.716 0.723 0.903 0.977 0.935 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.937 0.983 0.931 0.981 0.987 0.991 0.974 0.979 0.802 0.833 + beta 61 62 63 64 66 65 67 69 68 70 + overlap 0.911 0.985 0.909 0.981 0.982 0.986 0.976 0.791 0.967 0.835 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 79 77 78 80 - overlap 0.954 0.992 0.986 0.994 0.751 0.781 0.818 0.971 0.866 0.846 + beta 71 72 73 74 75 76 79 77 78 80 + overlap 0.958 0.992 0.989 0.994 0.733 0.747 0.702 0.752 0.967 0.829 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 84 87 88 86 89 90 - overlap 0.799 0.838 0.746 0.948 0.916 0.960 0.956 0.925 0.923 0.964 + beta 81 82 83 85 84 87 88 86 89 90 + overlap 0.804 0.742 0.634 0.953 0.754 0.859 0.779 0.797 0.872 0.952 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 94 93 96 95 97 98 99 101 - overlap 0.979 0.954 0.991 0.935 0.994 0.993 0.997 0.996 0.996 0.996 + beta 91 92 94 93 95 96 97 98 99 101 + overlap 0.967 0.900 0.989 0.866 0.992 0.993 0.997 0.995 0.996 0.996 alpha 101 102 103 104 105 106 107 108 109 110 beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.994 0.998 0.997 0.999 0.996 0.997 0.987 0.995 0.989 0.998 + overlap 0.995 0.998 0.998 0.999 0.995 0.995 0.989 0.993 0.993 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 119 118 121 122 - overlap 0.997 0.841 0.943 0.792 0.775 0.837 0.773 0.765 0.606 0.729 + beta 111 112 113 114 115 117 121 119 122 118 + overlap 0.997 0.778 0.956 0.761 0.813 0.674 0.712 0.849 0.644 0.720 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 126 127 128 130 129 - overlap 0.731 0.558 0.728 0.883 0.731 0.963 0.906 0.975 0.994 0.996 + beta 116 123 123 124 125 127 126 128 130 129 + overlap 0.852 0.524 0.759 0.910 0.813 0.993 0.864 0.976 0.992 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.991 0.994 0.981 0.994 0.934 0.950 0.999 0.999 0.999 1.000 + overlap 0.988 0.993 0.981 0.993 0.941 0.957 0.999 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 0.999 0.999 0.999 0.999 0.999 1.000 0.998 + overlap 1.000 1.000 1.000 0.999 0.999 0.966 0.969 0.995 0.999 0.974 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.998 0.998 1.000 0.991 0.989 1.000 + overlap 0.974 0.998 1.000 0.988 0.986 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7547 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.32664681 y = -0.90475029 z = -0.32838718 + x = -0.35747973 y = -0.91236696 z = -0.35861152 moments of inertia (a.u.) ------------------ - 433.279662775238 9.361550564359 135.228335905331 - 9.361550564359 538.292508046946 10.461669876847 - 135.228335905331 10.461669876847 428.252565683555 + 433.725596027501 10.117360647787 135.553902356501 + 10.117360647787 543.785713899027 11.319097575519 + 135.553902356501 11.319097575519 428.995889670341 Multipole analysis of the density --------------------------------- @@ -98976,18 +155048,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.508423 3.319781 0.647421 -3.458779 - 1 0 1 0 -0.758328 4.011367 4.004720 -8.774415 - 1 0 0 1 0.499391 3.310650 0.660823 -3.472082 + 1 1 0 0 0.415458 3.467007 0.736645 -3.788194 + 1 0 1 0 -0.754238 4.087001 4.014552 -8.855791 + 1 0 0 1 0.395885 3.441533 0.749347 -3.794995 - 2 2 0 0 -0.658553 -69.987574 -51.995236 121.324256 - 2 1 1 0 -0.037173 -1.524414 -1.387996 2.875238 - 2 1 0 1 -11.886077 23.051401 25.628825 -60.566303 - 2 0 2 0 -9.787186 -69.060132 -62.621423 121.894369 - 2 0 1 1 -0.130581 -1.388827 -1.308517 2.566763 - 2 0 0 2 -0.262490 -70.970056 -52.951322 123.658889 + 2 2 0 0 -0.343882 -70.733366 -52.594937 122.984421 + 2 1 1 0 -0.240837 -1.926200 -1.639715 3.325078 + 2 1 0 1 -12.068027 22.726085 25.565312 -60.359424 + 2 0 2 0 -9.909657 -68.641459 -62.250634 120.982436 + 2 0 1 1 -0.333074 -1.752409 -1.528150 2.947485 + 2 0 0 2 0.055602 -71.617710 -53.546841 125.220153 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -99003,29 +155135,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.066435 -2.747693 -2.052283 -0.000673 -0.000458 -0.000661 - 2 h -1.777087 -2.372084 2.431402 0.001158 -0.000065 0.000278 - 3 h 0.026246 5.599414 0.053163 0.002275 -0.000939 0.002250 - 4 h 2.414615 -2.350889 -1.823213 0.000278 -0.000139 0.001286 - 5 li 2.812321 0.326176 -4.598465 0.000293 0.001316 0.000393 - 6 li 2.045677 -2.924457 2.000258 -0.000900 0.000110 -0.000903 - 7 li -4.544334 0.287733 2.887085 0.000507 0.001227 0.000275 - 8 h 1.135761 5.523868 1.156777 -0.002937 -0.001053 -0.002918 + 1 li -2.004485 -2.773076 -1.989629 -0.000473 -0.000235 -0.000460 + 2 h -1.763501 -2.349400 2.463598 0.001836 -0.000316 0.000688 + 3 h 0.088012 5.596202 0.112431 0.001595 -0.000933 0.001577 + 4 h 2.440622 -2.324772 -1.816066 0.000675 -0.000319 0.001823 + 5 li 2.708068 0.292989 -4.729840 0.000045 0.001502 -0.000200 + 6 li 2.058754 -2.872902 2.014296 -0.001312 -0.000138 -0.001247 + 7 li -4.679817 0.254059 2.780313 -0.000151 0.001467 0.000024 + 8 h 1.199110 5.518968 1.219623 -0.002216 -0.001028 -0.002203 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.98 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.99 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -29.70306255 -4.0D-04 0.00294 0.00128 0.05491 0.09043 1697.9 +@ 22 -29.70335063 -4.6D-04 0.00222 0.00117 0.06164 0.11507 114.8 - Limiting step in negative mode 1 eval=-3.1D-04 grad=-2.1D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-2.2D-04 grad=-2.1D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -99058,9 +155190,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -99084,7 +155216,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -99096,1956 +155228,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1652.5 - Time prior to 1st pass: 1652.5 + Time after variat. SCF: 115.0 + Time prior to 1st pass: 115.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7033164951 -4.67D+01 1.73D-04 1.44D-05 1656.5 - 6.49D-05 1.30D-05 - d= 0,ls=0.0,diis 2 -29.7033289222 -1.24D-05 7.39D-05 2.49D-06 1660.3 - 2.40D-05 2.28D-06 - d= 0,ls=0.0,diis 3 -29.7033310655 -2.14D-06 4.87D-05 1.64D-07 1664.7 - 4.34D-06 1.37D-07 - d= 0,ls=0.0,diis 4 -29.7033312057 -1.40D-07 1.57D-05 4.89D-08 1668.7 - 2.47D-06 2.93D-08 - d= 0,ls=0.0,diis 5 -29.7033312233 -1.76D-08 1.10D-05 3.44D-08 1672.8 - 1.23D-06 1.36D-08 - d= 0,ls=0.0,diis 6 -29.7033312996 -7.63D-08 4.79D-06 5.02D-09 1676.6 - 6.63D-07 2.28D-09 + d= 0,ls=0.0,diis 1 -29.7036290782 -4.66D+01 3.60D-04 1.51D-05 115.2 + 1.20D-04 1.38D-05 + d= 0,ls=0.0,diis 2 -29.7036474180 -1.83D-05 8.89D-05 2.16D-06 115.5 + 2.59D-05 1.76D-06 + d= 0,ls=0.0,diis 3 -29.7036492646 -1.85D-06 5.65D-05 4.11D-07 115.7 + 8.95D-06 3.76D-07 + d= 0,ls=0.0,diis 4 -29.7036496655 -4.01D-07 2.85D-05 1.14D-07 115.9 + 3.15D-06 5.39D-08 + d= 0,ls=0.0,diis 5 -29.7036497193 -5.37D-08 1.62D-05 8.99D-08 116.2 + 1.88D-06 3.52D-08 + d= 0,ls=0.0,diis 6 -29.7036499378 -2.19D-07 5.50D-06 5.40D-09 116.4 + 7.42D-07 2.77D-09 - Total DFT energy = -29.703331299648 - One electron energy = -72.642376898061 - Coulomb energy = 31.820520460971 - Exchange-Corr. energy = -5.834530409396 - Nuclear repulsion energy = 16.953055546838 + Total DFT energy = -29.703649937774 + One electron energy = -72.612706277966 + Coulomb energy = 31.805189420847 + Exchange-Corr. energy = -5.834390728184 + Nuclear repulsion energy = 16.938257647529 - Numeric. integr. density = 15.000003691732 + Numeric. integr. density = 15.000001502035 - Total iterative time = 24.2s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783269D+00 - MO Center= 1.5D+00, 1.6D-01, -2.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.783637D+00 + MO Center= 1.4D+00, 1.4D-01, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587233 5 Li s 61 0.435887 5 Li s + 60 0.587329 5 Li s 61 0.435953 5 Li s + 65 0.091484 5 Li s 131 0.040265 7 Li s + 83 -0.036591 5 Li dxx 86 -0.036230 5 Li dyy + 88 -0.036320 5 Li dzz 73 -0.030634 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783207D+00 - MO Center= -2.4D+00, 1.4D-01, 1.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.783502D+00 + MO Center= -2.5D+00, 1.2D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587225 7 Li s 119 0.435914 7 Li s + 118 0.587331 7 Li s 119 0.435951 7 Li s + 123 0.091455 7 Li s 73 0.040793 5 Li s + 146 -0.036641 7 Li dzz 141 -0.036279 7 Li dxx + 144 -0.036193 7 Li dyy 131 -0.031424 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763619D+00 + Vector 3 Occ=1.000000D+00 E=-1.765247D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587135 6 Li s 90 0.435114 6 Li s + 89 0.587247 6 Li s 90 0.435206 6 Li s + 94 0.086582 6 Li s 112 -0.039727 6 Li dxx + 117 -0.039619 6 Li dzz 115 -0.035649 6 Li dyy + 98 0.027822 6 Li s 14 -0.025415 1 Li s + 102 -0.025257 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759867D+00 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.758291D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587957 1 Li s 2 0.431790 1 Li s + 1 0.588038 1 Li s 2 0.431828 1 Li s + 6 0.106267 1 Li s 24 -0.046758 1 Li dxx + 29 -0.046748 1 Li dzz 27 -0.044209 1 Li dyy + 10 0.043982 1 Li s 14 -0.037821 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.732508D-01 - MO Center= 3.1D-01, 2.9D+00, 3.3D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.728316D-01 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.245377 3 H s 148 0.246598 8 H s - 42 0.196194 3 H s 149 0.190698 8 H s - 40 0.181888 3 H s 147 0.181993 8 H s - 14 -0.157069 1 Li s + 41 0.245743 3 H s 148 0.246695 8 H s + 42 0.194948 3 H s 149 0.190970 8 H s + 40 0.182098 3 H s 147 0.182242 8 H s + 14 -0.165636 1 Li s 73 0.090287 5 Li s + 131 0.090405 7 Li s 43 -0.032534 3 H s - Vector 6 Occ=1.000000D+00 E=-2.891826D-01 - MO Center= 8.1D-02, -1.2D+00, 8.0D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.889409D-01 + MO Center= 8.4D-02, -1.2D+00, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240691 2 H s 52 0.240028 4 H s - 94 0.230231 6 Li s 6 0.192880 1 Li s - 31 0.167120 2 H s 51 0.166620 4 H s + 52 0.240957 4 H s 32 0.239525 2 H s + 94 0.231902 6 Li s 6 0.195613 1 Li s + 31 0.166304 2 H s 51 0.166888 4 H s + 65 0.124176 5 Li s 123 0.124056 7 Li s + 30 0.111624 2 H s 50 0.111993 4 H s - Vector 7 Occ=1.000000D+00 E=-2.600778D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.600871D-01 + MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.293744 2 H s 52 -0.294383 4 H s - 31 0.188030 2 H s 51 -0.188395 4 H s - 65 -0.157106 5 Li s 123 0.156653 7 Li s + 32 0.294452 2 H s 52 -0.294157 4 H s + 31 0.188194 2 H s 51 -0.187701 4 H s + 65 -0.158750 5 Li s 123 0.159345 7 Li s + 30 0.123622 2 H s 50 -0.123269 4 H s + 61 0.058402 5 Li s 119 -0.058519 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.671611D-01 - MO Center= -1.3D+00, -5.2D-02, -1.3D+00, r^2= 8.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.678023D-01 + MO Center= -1.4D+00, -7.2D-02, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.507045 1 Li s 102 -0.462541 6 Li s - 10 0.437689 1 Li s 65 0.214339 5 Li s - 6 0.212811 1 Li s 123 0.213060 7 Li s - 98 -0.186304 6 Li s + 14 0.504725 1 Li s 102 -0.448420 6 Li s + 10 0.436552 1 Li s 65 0.219163 5 Li s + 123 0.220132 7 Li s 6 0.206866 1 Li s + 98 -0.186771 6 Li s 66 -0.144630 5 Li px + 126 -0.143670 7 Li pz 94 -0.136810 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.430256D-01 - MO Center= -1.1D+00, 5.7D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.432135D-01 + MO Center= -1.1D+00, 5.3D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469470 5 Li s 131 -0.469583 7 Li s - 69 0.388503 5 Li s 127 -0.388521 7 Li s - 65 0.317714 5 Li s 123 -0.316725 7 Li s + 73 0.472563 5 Li s 131 -0.473368 7 Li s + 69 0.381504 5 Li s 127 -0.378521 7 Li s + 65 0.324236 5 Li s 123 -0.322612 7 Li s + 124 0.145438 7 Li px 68 -0.144050 5 Li pz + 53 -0.137467 4 H s 33 0.136719 2 H s - Vector 10 Occ=0.000000D+00 E=-1.309850D-01 - MO Center= 4.6D-01, 1.7D-01, 4.8D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.305416D-01 + MO Center= 4.6D-01, 1.5D-01, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.786065 6 Li s 14 -0.407415 1 Li s - 127 0.327092 7 Li s 69 0.324785 5 Li s - 6 -0.255376 1 Li s 94 0.201750 6 Li s - 130 0.186157 7 Li pz 70 0.184760 5 Li px - 65 0.177594 5 Li s 123 0.178288 7 Li s + 102 0.757710 6 Li s 127 0.315524 7 Li s + 14 -0.313696 1 Li s 69 0.314587 5 Li s + 6 -0.259677 1 Li s 94 0.206829 6 Li s + 70 0.185792 5 Li px 130 0.185262 7 Li pz + 123 0.174625 7 Li s 65 0.171983 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.205880D-01 - MO Center= -2.7D-01, -2.5D+00, -2.8D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.205618D-01 + MO Center= -2.8D-01, -2.5D+00, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.851007 1 Li s 73 -0.937270 5 Li s - 131 -0.934051 7 Li s 98 0.403713 6 Li s - 102 0.362227 6 Li s 16 0.240053 1 Li py - 33 -0.208300 2 H s 53 -0.207401 4 H s - 10 0.193416 1 Li s 12 -0.187230 1 Li py + 14 1.968082 1 Li s 131 -0.967063 7 Li s + 73 -0.959218 5 Li s 98 0.384816 6 Li s + 102 0.292956 6 Li s 16 0.256329 1 Li py + 33 -0.198837 2 H s 53 -0.198985 4 H s + 10 0.191640 1 Li s 12 -0.189311 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.126703D-01 - MO Center= 3.4D-01, 1.0D-01, 3.3D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.125334D-01 + MO Center= 7.6D-01, -5.6D-01, 7.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.343675 7 Li s 73 1.330911 5 Li s - 53 -0.404333 4 H s 33 0.401098 2 H s - 17 0.348956 1 Li pz 15 -0.345056 1 Li px - 70 0.339994 5 Li px 130 -0.339838 7 Li pz - 127 -0.252086 7 Li s 69 0.248762 5 Li s + 102 2.172804 6 Li s 14 -1.087679 1 Li s + 73 -0.546006 5 Li s 131 -0.515055 7 Li s + 10 0.305877 1 Li s 98 0.278924 6 Li s + 103 -0.277159 6 Li px 105 -0.273040 6 Li pz + 99 0.267188 6 Li px 101 0.267937 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.120697D-01 - MO Center= 7.7D-01, -5.5D-01, 7.4D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.123448D-01 + MO Center= 3.0D-01, 1.1D-01, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.260338 6 Li s 14 -1.141611 1 Li s - 73 -0.550637 5 Li s 131 -0.536252 7 Li s - 10 0.315765 1 Li s 103 -0.283826 6 Li px - 98 0.280857 6 Li s 105 -0.278648 6 Li pz - 99 0.266474 6 Li px 101 0.265749 6 Li pz + 131 -1.418846 7 Li s 73 1.408005 5 Li s + 53 -0.408369 4 H s 33 0.402787 2 H s + 15 -0.376713 1 Li px 17 0.375377 1 Li pz + 130 -0.345031 7 Li pz 70 0.342435 5 Li px + 127 -0.237119 7 Li s 69 0.234152 5 Li s - Vector 14 Occ=0.000000D+00 E=-9.566002D-02 - MO Center= 7.3D-01, -4.0D-01, 7.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.539470D-02 + MO Center= 7.2D-01, -3.8D-01, 7.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.675996 1 Li s 102 -2.071813 6 Li s - 150 -0.931300 8 H s 43 0.818841 3 H s - 104 -0.506064 6 Li py 100 -0.502384 6 Li py - 15 0.409487 1 Li px 17 0.400698 1 Li pz - 73 -0.395640 5 Li s 131 -0.375300 7 Li s + 14 2.768111 1 Li s 102 -2.273690 6 Li s + 150 -0.903576 8 H s 43 0.799549 3 H s + 100 -0.515106 6 Li py 104 -0.510825 6 Li py + 15 0.421631 1 Li px 17 0.414512 1 Li pz + 103 0.364180 6 Li px 105 0.355217 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.236056D-02 - MO Center= -4.0D-01, -1.3D+00, -3.9D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.242474D-02 + MO Center= -4.4D-01, -1.3D+00, -4.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.493387 7 Li s 73 0.481414 5 Li s - 129 0.429087 7 Li py 71 -0.424996 5 Li py - 33 0.311330 2 H s 53 -0.307847 4 H s - 75 -0.288748 5 Li py 133 0.289791 7 Li py - 99 0.287133 6 Li px 101 -0.288069 6 Li pz + 131 0.451169 7 Li s 73 -0.437717 5 Li s + 71 0.429283 5 Li py 129 -0.428509 7 Li py + 33 -0.298765 2 H s 53 0.299441 4 H s + 75 0.278801 5 Li py 133 -0.278295 7 Li py + 101 0.273467 6 Li pz 99 -0.271738 6 Li px - Vector 16 Occ=0.000000D+00 E=-8.553111D-02 - MO Center= -2.8D-03, 1.5D+00, 1.7D-02, r^2= 3.3D+01 + Vector 16 Occ=0.000000D+00 E=-8.528181D-02 + MO Center= -8.9D-03, 1.5D+00, 1.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.136821 1 Li s 73 -0.926377 5 Li s - 131 -0.929151 7 Li s 150 -0.750295 8 H s - 10 -0.678955 1 Li s 69 0.638174 5 Li s - 127 0.641088 7 Li s 16 0.520587 1 Li py - 43 0.520516 3 H s 129 -0.456674 7 Li py + 14 1.073834 1 Li s 73 -0.940148 5 Li s + 131 -0.934542 7 Li s 150 -0.757684 8 H s + 10 -0.696997 1 Li s 69 0.628672 5 Li s + 127 0.626820 7 Li s 16 0.530298 1 Li py + 43 0.519541 3 H s 71 -0.441482 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.777727D-02 - MO Center= -5.9D-01, -6.8D-01, -5.9D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.812423D-02 + MO Center= -5.4D-01, -7.3D-01, -5.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.422394 1 Li s 73 -1.687753 5 Li s - 131 -1.695073 7 Li s 33 -1.133977 2 H s - 53 -1.136913 4 H s 127 0.730422 7 Li s - 69 0.725379 5 Li s 10 0.658572 1 Li s - 128 0.617603 7 Li px 72 0.612563 5 Li pz + 14 3.217966 1 Li s 73 -1.519598 5 Li s + 131 -1.509679 7 Li s 53 -1.101376 4 H s + 33 -1.095811 2 H s 69 0.715684 5 Li s + 127 0.713935 7 Li s 10 0.624088 1 Li s + 72 0.622580 5 Li pz 128 0.625012 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.380250D-02 - MO Center= 4.9D-01, -6.2D-01, 4.9D-01, r^2= 4.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.397123D-02 + MO Center= 5.2D-01, -6.4D-01, 5.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.456695 2 H s 53 -1.450886 4 H s - 127 -0.706571 7 Li s 69 0.699403 5 Li s - 101 -0.675637 6 Li pz 72 0.671968 5 Li pz - 99 0.666582 6 Li px 128 -0.664372 7 Li px - 103 0.563981 6 Li px 105 -0.563406 6 Li pz + 33 1.447971 2 H s 53 -1.450300 4 H s + 101 -0.698234 6 Li pz 99 0.686050 6 Li px + 69 0.681535 5 Li s 127 -0.675594 7 Li s + 72 0.663561 5 Li pz 128 -0.649599 7 Li px + 103 0.569055 6 Li px 105 -0.549404 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.327198D-02 - MO Center= -8.2D-01, -1.4D+00, -8.2D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.299443D-02 + MO Center= -9.3D-01, -1.5D+00, -9.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.360726 1 Li s 102 -5.293806 6 Li s - 73 -3.005099 5 Li s 131 -3.010687 7 Li s - 98 1.048981 6 Li s 15 0.876801 1 Li px - 17 0.866861 1 Li pz 103 0.832458 6 Li px - 105 0.823173 6 Li pz 150 -0.762166 8 H s + 14 11.703646 1 Li s 102 -5.557468 6 Li s + 131 -3.014260 7 Li s 73 -2.997478 5 Li s + 98 1.030446 6 Li s 105 0.865682 6 Li pz + 15 0.857306 1 Li px 103 0.860254 6 Li px + 17 0.850765 1 Li pz 16 0.762105 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.093675D-02 - MO Center= -1.1D+00, 7.4D-01, -1.1D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.075125D-02 + MO Center= -1.2D+00, 7.1D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.424711 6 Li s 73 -3.204737 5 Li s - 131 -3.195568 7 Li s 104 1.129574 6 Li py - 98 1.106538 6 Li s 43 -1.004751 3 H s - 150 0.928803 8 H s 103 -0.721684 6 Li px - 105 -0.716943 6 Li pz 76 -0.650881 5 Li pz + 102 4.870598 6 Li s 73 -3.399763 5 Li s + 131 -3.378719 7 Li s 98 1.066652 6 Li s + 104 1.062064 6 Li py 43 -0.973827 3 H s + 150 0.886403 8 H s 103 -0.674285 6 Li px + 105 -0.672275 6 Li pz 76 -0.668488 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.664519D-02 - MO Center= -3.8D-01, -1.9D+00, -3.6D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.625075D-02 + MO Center= -2.3D-01, -1.8D+00, -2.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.801283 1 Li s 102 -3.410241 6 Li s - 10 1.260672 1 Li s 16 1.061866 1 Li py - 104 -1.004317 6 Li py 131 -0.885246 7 Li s - 73 -0.853097 5 Li s 134 0.753031 7 Li pz - 74 0.746466 5 Li px 150 -0.684390 8 H s + 14 3.729532 1 Li s 102 -3.641966 6 Li s + 10 1.164898 1 Li s 16 1.009107 1 Li py + 104 -1.003419 6 Li py 74 0.746542 5 Li px + 73 -0.736814 5 Li s 134 0.713835 7 Li pz + 150 -0.715502 8 H s 131 -0.673193 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.568797D-02 - MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.554602D-02 + MO Center= -1.9D+00, 1.7D+00, -1.8D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.746203 5 Li s 131 -1.728550 7 Li s - 69 -1.398513 5 Li s 127 1.394880 7 Li s - 74 -0.705691 5 Li px 134 0.687925 7 Li pz - 133 -0.504688 7 Li py 75 0.495333 5 Li py - 129 -0.439909 7 Li py 71 0.433465 5 Li py + 131 -1.929872 7 Li s 73 1.861661 5 Li s + 69 -1.433573 5 Li s 127 1.429070 7 Li s + 134 0.814423 7 Li pz 74 -0.787100 5 Li px + 71 0.437285 5 Li py 75 0.439452 5 Li py + 133 -0.431166 7 Li py 129 -0.425710 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.306735D-02 - MO Center= 4.9D-01, 4.6D-01, 5.0D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.303456D-02 + MO Center= 5.2D-01, 6.4D-01, 5.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.536684 6 Li pz 103 1.516817 6 Li px - 17 1.353023 1 Li pz 15 -1.326231 1 Li px - 76 -1.121562 5 Li pz 132 1.120598 7 Li px - 134 1.007222 7 Li pz 74 -0.998251 5 Li px - 101 -0.822176 6 Li pz 99 0.814897 6 Li px + 105 -1.464624 6 Li pz 103 1.444100 6 Li px + 17 1.325079 1 Li pz 15 -1.308761 1 Li px + 132 1.129496 7 Li px 76 -1.118779 5 Li pz + 73 -0.976994 5 Li s 131 0.970832 7 Li s + 74 -0.875267 5 Li px 134 0.873232 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.100022D-02 - MO Center= 1.8D-01, 1.1D+00, 1.9D-01, r^2= 5.8D+01 + Vector 24 Occ=0.000000D+00 E=-6.059637D-02 + MO Center= -1.2D-01, 1.2D+00, -1.2D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.743331 1 Li s 73 -7.371154 5 Li s - 131 -7.379818 7 Li s 10 4.180233 1 Li s - 76 -1.807306 5 Li pz 132 -1.806964 7 Li px - 134 1.539305 7 Li pz 74 1.520022 5 Li px - 69 -1.479490 5 Li s 127 -1.486334 7 Li s + 14 13.877038 1 Li s 73 -7.072908 5 Li s + 131 -7.067283 7 Li s 10 4.365361 1 Li s + 76 -1.813270 5 Li pz 132 -1.801230 7 Li px + 127 -1.570760 7 Li s 69 -1.562184 5 Li s + 134 1.473839 7 Li pz 74 1.456601 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.800651D-02 - MO Center= 1.3D+00, -1.6D+00, 1.3D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.772701D-02 + MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.737551 1 Li s 73 -2.946012 5 Li s - 131 -2.929896 7 Li s 98 -2.437472 6 Li s - 102 -1.816702 6 Li s 103 1.072963 6 Li px - 105 1.064491 6 Li pz 33 1.034985 2 H s - 53 1.037336 4 H s 16 0.987833 1 Li py + 14 7.871016 1 Li s 73 -4.127180 5 Li s + 131 -4.109983 7 Li s 98 -2.270618 6 Li s + 16 1.252230 1 Li py 53 1.007047 4 H s + 33 1.000632 2 H s 99 0.777556 6 Li px + 134 0.774060 7 Li pz 74 0.764477 5 Li px - Vector 26 Occ=0.000000D+00 E=-5.502618D-02 - MO Center= -1.0D+00, -2.4D+00, -1.1D+00, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.456958D-02 + MO Center= -7.5D-01, -1.4D+00, -1.3D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.771884 1 Li px 17 -3.340389 1 Li pz - 131 3.132086 7 Li s 73 -2.003828 5 Li s - 105 1.802693 6 Li pz 102 -1.783182 6 Li s - 103 -1.217995 6 Li px 76 1.009357 5 Li pz - 132 -0.820909 7 Li px 72 0.648823 5 Li pz + 102 15.867861 6 Li s 131 -7.079244 7 Li s + 14 -6.344502 1 Li s 15 -4.984266 1 Li px + 105 -3.662694 6 Li pz 73 -2.334551 5 Li s + 98 1.652587 6 Li s 16 1.549454 1 Li py + 103 -1.514642 6 Li px 43 -1.497457 3 H s - Vector 27 Occ=0.000000D+00 E=-5.466328D-02 - MO Center= -1.2D+00, -8.0D-02, -1.1D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.451758D-02 + MO Center= -1.3D+00, -1.2D+00, -7.2D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.556293 6 Li s 14 -8.850197 1 Li s - 73 -7.472126 5 Li s 131 -7.076278 7 Li s - 103 -3.890905 6 Li px 105 -3.578850 6 Li pz - 17 -3.446833 1 Li pz 15 -2.920933 1 Li px - 16 2.394148 1 Li py 43 -2.210371 3 H s + 102 17.579635 6 Li s 73 -7.372341 5 Li s + 14 -7.005962 1 Li s 17 -4.962827 1 Li pz + 103 -3.871636 6 Li px 131 -3.076123 7 Li s + 98 1.838136 6 Li s 105 -1.826954 6 Li pz + 16 1.744460 1 Li py 43 -1.642410 3 H s - Vector 28 Occ=0.000000D+00 E=-4.984708D-02 - MO Center= 6.8D-01, -1.8D+00, 6.6D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.941500D-02 + MO Center= 6.3D-01, -1.6D+00, 6.2D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.057564 1 Li s 16 1.519149 1 Li py - 104 1.483980 6 Li py 131 -1.470864 7 Li s - 73 -1.435070 5 Li s 150 -1.048894 8 H s - 75 -0.956593 5 Li py 133 -0.943330 7 Li py - 43 0.683729 3 H s 74 0.471473 5 Li px + 14 2.094711 1 Li s 104 1.346215 6 Li py + 16 1.204589 1 Li py 75 -1.053147 5 Li py + 133 -1.037995 7 Li py 150 -0.981698 8 H s + 102 -0.885630 6 Li s 43 0.692616 3 H s + 132 0.541223 7 Li px 76 0.525811 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.688206D-02 - MO Center= -1.6D+00, -1.6D+00, -1.7D+00, r^2= 6.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.640130D-02 + MO Center= -1.6D-01, -1.2D+00, -3.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.182479 1 Li s 131 -8.635609 7 Li s - 73 -8.522432 5 Li s 102 3.686467 6 Li s - 16 3.396675 1 Li py 15 2.611166 1 Li px - 17 2.567466 1 Li pz 132 -2.085428 7 Li px - 76 -2.027937 5 Li pz 33 -1.077906 2 H s + 75 1.232889 5 Li py 133 -1.223036 7 Li py + 15 1.150011 1 Li px 132 -1.102259 7 Li px + 134 1.010955 7 Li pz 74 -0.974275 5 Li px + 76 0.931190 5 Li pz 17 -0.907501 1 Li pz + 131 -0.774134 7 Li s 14 0.755112 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.676654D-02 - MO Center= -2.5D-01, -1.2D+00, -1.7D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.627216D-02 + MO Center= -1.7D+00, -1.8D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.771607 5 Li s 131 -1.312254 7 Li s - 74 -1.216498 5 Li px 134 1.220184 7 Li pz - 76 1.178685 5 Li pz 133 -1.093009 7 Li py - 75 1.058326 5 Li py 132 -1.034443 7 Li px - 17 -0.635381 1 Li pz 127 0.616471 7 Li s + 14 15.276043 1 Li s 73 -8.438918 5 Li s + 131 -8.457014 7 Li s 16 3.631320 1 Li py + 17 2.695367 1 Li pz 15 2.594360 1 Li px + 102 2.355411 6 Li s 76 -2.055668 5 Li pz + 132 -1.954854 7 Li px 33 -1.092355 2 H s - Vector 31 Occ=0.000000D+00 E=-3.955131D-02 - MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.941628D-02 + MO Center= -4.5D-01, -1.2D+00, -4.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.127942 7 Li s 73 24.787373 5 Li s - 17 8.319674 1 Li pz 15 -8.198959 1 Li px - 134 4.451526 7 Li pz 74 -4.362201 5 Li px - 133 3.768750 7 Li py 75 -3.746287 5 Li py - 69 2.925043 5 Li s 127 -2.933995 7 Li s + 131 -25.254312 7 Li s 73 25.028479 5 Li s + 17 8.516948 1 Li pz 15 -8.382657 1 Li px + 134 4.425816 7 Li pz 74 -4.354919 5 Li px + 75 -3.712041 5 Li py 133 3.717526 7 Li py + 69 3.025489 5 Li s 127 -3.030795 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.797676D-02 - MO Center= 3.8D-01, -9.6D-01, 3.6D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.684987D-02 + MO Center= 4.2D-01, -1.1D+00, 4.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.391417 1 Li s 73 -20.765901 5 Li s - 131 -20.282449 7 Li s 102 17.426138 6 Li s - 76 -3.574966 5 Li pz 132 -3.492687 7 Li px - 75 3.172034 5 Li py 133 3.067561 7 Li py - 74 3.030062 5 Li px 134 3.023389 7 Li pz + 14 23.991804 1 Li s 73 -20.113088 5 Li s + 131 -19.897279 7 Li s 102 16.748553 6 Li s + 76 -3.667524 5 Li pz 132 -3.613901 7 Li px + 75 2.998934 5 Li py 133 2.935671 7 Li py + 104 2.888318 6 Li py 134 2.805056 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.339287D-02 - MO Center= -8.9D-01, -6.9D-01, -8.9D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.292474D-02 + MO Center= -9.9D-01, -5.9D-01, -9.9D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.002783 1 Li s 102 -20.391099 6 Li s - 131 -10.391891 7 Li s 73 -10.238483 5 Li s - 16 6.074753 1 Li py 74 3.957628 5 Li px - 134 3.955285 7 Li pz 15 3.157733 1 Li px - 17 3.167445 1 Li pz 104 -2.755835 6 Li py + 14 43.551662 1 Li s 102 -18.474345 6 Li s + 131 -12.075662 7 Li s 73 -11.916054 5 Li s + 16 6.292729 1 Li py 74 4.102788 5 Li px + 134 4.101986 7 Li pz 15 2.946946 1 Li px + 17 2.952584 1 Li pz 104 -2.419082 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.097074D-02 - MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.083775D-02 + MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.451375 6 Li pz 103 4.382620 6 Li px - 131 2.605326 7 Li s 73 -2.577256 5 Li s - 74 -2.411339 5 Li px 134 2.414784 7 Li pz - 17 1.588812 1 Li pz 15 -1.579080 1 Li px - 132 1.462389 7 Li px 101 1.401322 6 Li pz + 105 -4.430551 6 Li pz 103 4.398386 6 Li px + 73 -3.490824 5 Li s 131 3.311939 7 Li s + 134 2.279255 7 Li pz 74 -2.253477 5 Li px + 132 1.563513 7 Li px 76 -1.532103 5 Li pz + 17 1.360969 1 Li pz 101 1.310382 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.810258D-02 - MO Center= -6.2D-01, -8.5D-01, -6.2D-01, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.743453D-02 + MO Center= -9.2D-01, -8.2D-01, -9.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.112123 1 Li s 102 -22.149549 6 Li s - 73 -7.306810 5 Li s 131 -7.027785 7 Li s - 15 6.735943 1 Li px 17 6.599654 1 Li pz - 103 4.591912 6 Li px 105 4.474767 6 Li pz - 10 -3.618165 1 Li s 98 2.111840 6 Li s + 14 35.491338 1 Li s 102 -19.820736 6 Li s + 73 -8.613585 5 Li s 15 6.735735 1 Li px + 131 -6.390847 7 Li s 17 6.182649 1 Li pz + 103 4.126516 6 Li px 105 3.866126 6 Li pz + 10 -3.792492 1 Li s 104 2.326489 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.738280D-02 - MO Center= -1.0D+00, 1.5D+00, -1.0D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.657573D-02 + MO Center= -1.0D+00, 1.3D+00, -1.0D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.956599 5 Li s 131 -28.004346 7 Li s - 76 5.894569 5 Li pz 132 -5.874560 7 Li px - 17 5.190345 1 Li pz 15 -5.060125 1 Li px - 75 -4.066423 5 Li py 133 4.030458 7 Li py - 134 3.910756 7 Li pz 74 -3.817855 5 Li px + 131 -27.756303 7 Li s 73 27.125706 5 Li s + 132 -5.926646 7 Li px 76 5.811722 5 Li pz + 17 5.494875 1 Li pz 15 -4.891953 1 Li px + 75 -3.864717 5 Li py 133 3.867834 7 Li py + 134 3.795573 7 Li pz 74 -3.663829 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.409590D-02 - MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 6.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.292276D-02 + MO Center= 1.8D+00, -7.9D-01, 1.8D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.013309 6 Li s 14 -19.558462 1 Li s - 73 -6.543565 5 Li s 131 -6.430837 7 Li s - 103 -6.324712 6 Li px 105 -6.228900 6 Li pz - 69 -3.758892 5 Li s 127 -3.774671 7 Li s - 10 2.624991 1 Li s 15 -2.528791 1 Li px + 102 22.871359 6 Li s 131 -8.184288 7 Li s + 73 -8.112462 5 Li s 14 -6.208959 1 Li s + 10 5.538790 1 Li s 103 -4.784482 6 Li px + 105 -4.698924 6 Li pz 69 -4.412988 5 Li s + 127 -4.372352 7 Li s 98 -2.616269 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.297620D-02 - MO Center= -3.2D-01, -2.7D-01, -2.9D-01, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.267557D-02 + MO Center= 2.1D-01, -6.2D-01, 2.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.048265 1 Li s 102 -38.158924 6 Li s - 10 9.950432 1 Li s 103 6.209389 6 Li px - 105 6.106688 6 Li pz 15 6.032514 1 Li px - 17 5.925309 1 Li pz 73 -4.110514 5 Li s - 131 -4.025458 7 Li s 127 -3.231709 7 Li s + 14 51.158380 1 Li s 102 -45.789739 6 Li s + 10 8.929442 1 Li s 103 7.761716 6 Li px + 105 7.618336 6 Li pz 15 6.625740 1 Li px + 17 6.531217 1 Li pz 73 -2.874807 5 Li s + 131 -2.803947 7 Li s 11 2.527019 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.101422D-02 - MO Center= -8.0D-02, 1.2D+00, -1.0D-01, r^2= 6.4D+01 + Vector 39 Occ=0.000000D+00 E=-2.015743D-02 + MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.833303 7 Li s 73 14.674409 5 Li s - 17 6.902994 1 Li pz 15 -6.733968 1 Li px - 69 -4.563641 5 Li s 127 4.530364 7 Li s - 75 -3.416727 5 Li py 133 3.407268 7 Li py - 134 2.985069 7 Li pz 74 -2.924810 5 Li px + 73 17.130723 5 Li s 131 -17.190439 7 Li s + 17 7.648489 1 Li pz 15 -7.484071 1 Li px + 127 4.583060 7 Li s 69 -4.532695 5 Li s + 75 -3.760686 5 Li py 133 3.747685 7 Li py + 134 3.294556 7 Li pz 74 -3.236782 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.982846D-02 - MO Center= 8.2D-01, -8.6D-01, 8.2D-01, r^2= 6.4D+01 + Vector 40 Occ=0.000000D+00 E=-1.933613D-02 + MO Center= 7.3D-01, -6.6D-01, 7.3D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.421062 1 Li s 102 -14.649899 6 Li s - 131 -14.460277 7 Li s 73 -14.361575 5 Li s - 98 -8.006903 6 Li s 16 5.482288 1 Li py - 15 4.622057 1 Li px 17 4.549359 1 Li pz - 134 3.298230 7 Li pz 74 3.254855 5 Li px + 14 45.301700 1 Li s 102 -16.683197 6 Li s + 73 -14.329811 5 Li s 131 -14.383917 7 Li s + 98 -7.484629 6 Li s 16 5.783325 1 Li py + 15 4.504108 1 Li px 17 4.426227 1 Li pz + 134 3.398303 7 Li pz 74 3.368675 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.240856D-02 - MO Center= -5.8D-01, 6.4D-02, -5.7D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.293596D-02 + MO Center= -5.9D-01, 6.3D-02, -5.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.104456 6 Li s 14 -12.050499 1 Li s - 73 -6.475870 5 Li s 131 -6.449294 7 Li s - 98 5.679710 6 Li s 103 -3.370343 6 Li px - 105 -3.314319 6 Li pz 43 3.287694 3 H s - 15 -2.925100 1 Li px 17 -2.885856 1 Li pz + 102 25.027431 6 Li s 14 -12.364590 1 Li s + 73 -6.754764 5 Li s 131 -6.701305 7 Li s + 98 5.790345 6 Li s 103 -3.532336 6 Li px + 105 -3.489264 6 Li pz 43 3.445532 3 H s + 15 -3.017072 1 Li px 17 -2.969056 1 Li pz - Vector 42 Occ=0.000000D+00 E= 7.080541D-04 - MO Center= -4.1D-01, -1.5D+00, -4.3D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 8.694266D-04 + MO Center= -4.2D-01, -1.5D+00, -4.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.579483 5 Li s 131 -10.568079 7 Li s - 17 5.345505 1 Li pz 15 -5.221741 1 Li px - 75 -1.919384 5 Li py 133 1.920701 7 Li py - 33 -1.791218 2 H s 53 1.778361 4 H s - 101 1.443285 6 Li pz 99 -1.409265 6 Li px + 131 -11.148616 7 Li s 73 11.045749 5 Li s + 17 5.735864 1 Li pz 15 -5.582057 1 Li px + 133 2.036615 7 Li py 75 -2.022748 5 Li py + 53 1.724015 4 H s 33 -1.714881 2 H s + 101 1.417483 6 Li pz 99 -1.384374 6 Li px - Vector 43 Occ=0.000000D+00 E= 1.829305D-03 - MO Center= 3.8D-02, 2.6D-02, 3.8D-02, r^2= 4.1D+01 + Vector 43 Occ=0.000000D+00 E= 2.251265D-03 + MO Center= 3.8D-02, -2.6D-01, 3.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.789121 1 Li s 131 -12.310777 7 Li s - 73 -12.230468 5 Li s 10 6.992817 1 Li s - 69 -4.633881 5 Li s 102 4.653763 6 Li s - 127 -4.634270 7 Li s 16 3.329805 1 Li py - 98 -2.282609 6 Li s 134 2.161198 7 Li pz + 14 19.659496 1 Li s 131 -11.260689 7 Li s + 73 -11.126130 5 Li s 10 7.275282 1 Li s + 69 -4.743963 5 Li s 127 -4.749041 7 Li s + 102 3.721215 6 Li s 16 3.336645 1 Li py + 98 -2.627751 6 Li s 11 2.056431 1 Li px - Vector 44 Occ=0.000000D+00 E= 4.764296D-03 - MO Center= -4.0D-01, 9.7D-02, -4.0D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.868004D-03 + MO Center= -3.5D-01, 1.2D-01, -3.3D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.801683 1 Li s 73 -12.280281 5 Li s - 131 -12.147701 7 Li s 76 -2.579641 5 Li pz - 15 2.539386 1 Li px 132 -2.546500 7 Li px - 17 2.461823 1 Li pz 75 2.256293 5 Li py - 133 2.212033 7 Li py 134 1.927284 7 Li pz + 14 26.885135 1 Li s 73 -13.628323 5 Li s + 131 -13.521758 7 Li s 76 -2.829784 5 Li pz + 132 -2.809297 7 Li px 15 2.608006 1 Li px + 17 2.520780 1 Li pz 75 2.328905 5 Li py + 133 2.281972 7 Li py 134 2.127349 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.202816D-02 - MO Center= -8.9D-01, -1.4D+00, -8.9D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.245550D-02 + MO Center= -9.5D-01, -9.4D-01, -9.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.475497 5 Li s 131 -6.499927 7 Li s - 33 -4.311686 2 H s 53 4.293630 4 H s - 13 1.662275 1 Li pz 11 -1.597361 1 Li px - 105 1.545220 6 Li pz 103 -1.522984 6 Li px - 75 -1.360216 5 Li py 133 1.356968 7 Li py + 131 -2.776184 7 Li s 73 2.710606 5 Li s + 33 -1.965980 2 H s 53 1.970436 4 H s + 11 -1.432107 1 Li px 13 1.438037 1 Li pz + 72 1.204296 5 Li pz 105 1.184485 6 Li pz + 128 -1.180684 7 Li px 75 -1.158489 5 Li py - Vector 46 Occ=0.000000D+00 E= 1.346105D-02 - MO Center= -2.6D-01, -4.4D-01, -2.9D-01, r^2= 3.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.342777D-02 + MO Center= -2.3D-01, -1.1D+00, -2.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.986428 5 Li s 131 -6.874600 7 Li s - 33 -4.046666 2 H s 53 4.013634 4 H s - 69 -2.599824 5 Li s 127 2.543520 7 Li s - 76 1.435617 5 Li pz 132 -1.375413 7 Li px - 134 1.365353 7 Li pz 74 -1.342187 5 Li px + 73 9.416035 5 Li s 131 -9.407309 7 Li s + 33 -5.548873 2 H s 53 5.547388 4 H s + 69 -2.318815 5 Li s 127 2.240822 7 Li s + 76 1.757130 5 Li pz 132 -1.714861 7 Li px + 17 1.556006 1 Li pz 15 -1.542285 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.550771D-02 - MO Center= 4.5D-03, 6.0D-04, 1.1D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.556373D-02 + MO Center= 3.7D-03, 1.0D-01, -7.7D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.943149 1 Li s 102 -9.258750 6 Li s - 127 -3.731399 7 Li s 69 -3.640368 5 Li s - 14 3.478613 1 Li s 131 3.410771 7 Li s - 98 -3.236994 6 Li s 73 3.161376 5 Li s - 11 3.079013 1 Li px 13 3.025357 1 Li pz + 10 10.275109 1 Li s 102 -7.341772 6 Li s + 127 -3.756598 7 Li s 69 -3.716143 5 Li s + 98 -3.509160 6 Li s 73 3.444437 5 Li s + 131 3.441766 7 Li s 11 3.034175 1 Li px + 13 2.983258 1 Li pz 12 2.502286 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.218558D-02 - MO Center= -7.6D-01, -4.1D-01, -7.6D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.223801D-02 + MO Center= -8.5D-01, -4.4D-01, -8.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.456399 1 Li s 131 -6.978219 7 Li s - 73 -6.928002 5 Li s 98 -5.014559 6 Li s - 102 3.824889 6 Li s 69 -3.588987 5 Li s - 127 -3.593273 7 Li s 16 2.624371 1 Li py - 33 2.297626 2 H s 53 2.292124 4 H s + 14 14.024049 1 Li s 131 -7.122076 7 Li s + 73 -6.913728 5 Li s 98 -4.797154 6 Li s + 69 -3.681295 5 Li s 127 -3.656420 7 Li s + 16 2.789850 1 Li py 17 2.458689 1 Li pz + 15 2.430939 1 Li px 102 2.387995 6 Li s - Vector 49 Occ=0.000000D+00 E= 2.773146D-02 - MO Center= 2.8D-01, -1.0D+00, 2.9D-01, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.817199D-02 + MO Center= 3.8D-01, -9.1D-01, 3.5D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.564960 6 Li s 98 -14.629701 6 Li s - 131 -7.491845 7 Li s 73 -7.332039 5 Li s - 10 5.663600 1 Li s 14 -4.324883 1 Li s - 33 3.508839 2 H s 53 3.462934 4 H s - 43 -3.241411 3 H s 103 -3.228707 6 Li px + 102 20.555374 6 Li s 98 -14.629013 6 Li s + 14 -7.466956 1 Li s 73 -6.432617 5 Li s + 131 -6.340610 7 Li s 10 5.669279 1 Li s + 103 -3.374194 6 Li px 105 -3.376771 6 Li pz + 33 3.320983 2 H s 43 -3.303234 3 H s - Vector 50 Occ=0.000000D+00 E= 2.887320D-02 - MO Center= 4.6D-01, -7.9D-01, 4.3D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.831360D-02 + MO Center= 3.6D-01, -7.4D-01, 4.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.247986 5 Li s 131 -9.279155 7 Li s - 69 -3.008994 5 Li s 127 2.976403 7 Li s - 105 2.948716 6 Li pz 103 -2.903687 6 Li px - 132 -2.124376 7 Li px 76 2.112993 5 Li pz - 101 -2.053411 6 Li pz 99 1.998344 6 Li px + 131 -8.633565 7 Li s 73 8.512414 5 Li s + 103 -2.853268 6 Li px 127 2.833567 7 Li s + 105 2.794760 6 Li pz 69 -2.766353 5 Li s + 132 -2.057668 7 Li px 76 2.023020 5 Li pz + 99 2.008379 6 Li px 101 -1.977286 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.575219D-02 - MO Center= -6.2D-01, -4.6D-01, -4.2D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.540358D-02 + MO Center= -4.9D-01, -4.3D-01, -4.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.726188 1 Li s 131 -7.810820 7 Li s - 10 -6.902524 1 Li s 102 -5.406776 6 Li s - 33 5.335285 2 H s 73 -5.057901 5 Li s - 53 5.023817 4 H s 98 2.554713 6 Li s - 69 -2.433598 5 Li s 16 2.410608 1 Li py + 14 15.367979 1 Li s 10 -5.982639 1 Li s + 131 -5.862699 7 Li s 33 5.185957 2 H s + 73 -5.199866 5 Li s 53 5.108596 4 H s + 102 -3.944556 6 Li s 69 -2.439563 5 Li s + 127 -2.345883 7 Li s 16 2.249818 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.596497D-02 - MO Center= -6.1D-01, 1.1D-01, -7.8D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.584460D-02 + MO Center= -7.0D-01, 9.1D-02, -7.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.939117 5 Li s 131 -22.254144 7 Li s - 15 -5.916854 1 Li px 17 5.885113 1 Li pz - 74 -3.689707 5 Li px 127 3.686484 7 Li s - 134 3.565357 7 Li pz 69 -3.389960 5 Li s - 75 -3.061982 5 Li py 53 -3.017167 4 H s + 73 23.333331 5 Li s 131 -23.268459 7 Li s + 17 6.244057 1 Li pz 15 -6.167866 1 Li px + 127 3.754112 7 Li s 69 -3.646638 5 Li s + 134 3.632922 7 Li pz 74 -3.601529 5 Li px + 75 -3.100426 5 Li py 133 3.064525 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.939779D-02 - MO Center= -9.5D-02, -1.5D+00, -1.0D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.938904D-02 + MO Center= -1.1D-01, -1.6D+00, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.256884 1 Li s 73 -10.680743 5 Li s - 102 -10.418629 6 Li s 131 -10.373031 7 Li s - 10 -4.460271 1 Li s 15 3.533783 1 Li px - 17 3.406998 1 Li pz 98 -2.279671 6 Li s - 103 2.036520 6 Li px 16 1.996331 1 Li py + 14 34.783883 1 Li s 73 -11.372678 5 Li s + 102 -11.425584 6 Li s 131 -11.155145 7 Li s + 10 -4.309209 1 Li s 15 3.559144 1 Li px + 17 3.453880 1 Li pz 98 -2.599108 6 Li s + 16 2.396153 1 Li py 103 2.101349 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.956979D-02 - MO Center= -5.1D-01, -8.1D-01, -5.1D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.932505D-02 + MO Center= -6.1D-01, -9.3D-01, -6.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.830474 1 Li s 10 -12.414330 1 Li s - 73 -8.649024 5 Li s 131 -8.684250 7 Li s - 69 4.752532 5 Li s 127 4.763126 7 Li s - 98 2.965863 6 Li s 16 2.775568 1 Li py - 102 -2.691804 6 Li s 53 -2.635992 4 H s + 14 23.813147 1 Li s 10 -12.833423 1 Li s + 73 -9.799902 5 Li s 131 -9.800842 7 Li s + 69 4.767475 5 Li s 127 4.781778 7 Li s + 102 -3.310930 6 Li s 16 3.089895 1 Li py + 98 2.815632 6 Li s 53 -2.481662 4 H s - Vector 55 Occ=0.000000D+00 E= 5.450906D-02 - MO Center= -9.8D-01, -4.4D-01, -9.8D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.498964D-02 + MO Center= -9.4D-01, -4.7D-01, -9.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.643877 1 Li s 102 -14.491024 6 Li s - 69 -4.510324 5 Li s 127 -4.456357 7 Li s - 10 3.574365 1 Li s 12 3.278553 1 Li py - 15 3.283466 1 Li px 17 3.283082 1 Li pz - 98 2.969111 6 Li s 103 2.442466 6 Li px + 14 17.527736 1 Li s 102 -14.481137 6 Li s + 127 -4.343419 7 Li s 69 -4.253960 5 Li s + 10 3.737019 1 Li s 12 3.315775 1 Li py + 15 3.294176 1 Li px 17 3.203216 1 Li pz + 98 3.014128 6 Li s 103 2.458098 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.879447D-02 - MO Center= 2.8D-01, -5.5D-01, 3.0D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.907918D-02 + MO Center= 3.1D-01, -4.3D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.439706 7 Li s 73 10.372029 5 Li s - 33 -4.693266 2 H s 53 4.637647 4 H s - 127 3.432868 7 Li s 69 -3.323711 5 Li s - 76 2.154359 5 Li pz 132 -2.147953 7 Li px - 15 -1.900277 1 Li px 17 1.879183 1 Li pz + 131 -11.334455 7 Li s 73 11.140707 5 Li s + 33 -4.687915 2 H s 53 4.662999 4 H s + 69 -3.872145 5 Li s 127 3.811679 7 Li s + 17 2.430018 1 Li pz 15 -2.282381 1 Li px + 76 2.198068 5 Li pz 132 -2.197793 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.657060D-02 - MO Center= -3.6D-01, -7.5D-01, -4.2D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.701550D-02 + MO Center= -4.3D-01, -7.2D-01, -4.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.058925 4 H s 33 7.851668 2 H s - 14 -4.610740 1 Li s 98 -4.204545 6 Li s - 73 3.293306 5 Li s 69 -3.040925 5 Li s - 43 -2.542227 3 H s 131 2.509295 7 Li s - 150 2.450677 8 H s 127 -2.413112 7 Li s + 33 7.985614 2 H s 53 7.990769 4 H s + 98 -4.181176 6 Li s 14 -3.958577 1 Li s + 131 3.026007 7 Li s 73 2.999968 5 Li s + 127 -2.869046 7 Li s 69 -2.810325 5 Li s + 43 -2.645853 3 H s 150 2.576836 8 H s - Vector 58 Occ=0.000000D+00 E= 6.690209D-02 - MO Center= -8.7D-01, -7.9D-01, -8.1D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 6.855143D-02 + MO Center= -8.6D-01, -8.7D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.438800 7 Li s 73 5.040891 5 Li s - 127 4.835369 7 Li s 69 -4.496519 5 Li s - 11 3.133256 1 Li px 13 -3.013905 1 Li pz - 15 -2.807555 1 Li px 17 2.804891 1 Li pz - 33 -1.804793 2 H s 70 1.785829 5 Li px + 73 -4.783621 5 Li s 131 4.742086 7 Li s + 69 4.456058 5 Li s 127 -4.403464 7 Li s + 13 3.230331 1 Li pz 11 -3.172558 1 Li px + 17 -2.798988 1 Li pz 15 2.743640 1 Li px + 130 1.754316 7 Li pz 70 -1.741300 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.171921D-02 - MO Center= 2.1D-01, 1.4D+00, 2.1D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.258703D-02 + MO Center= 2.3D-01, 1.5D+00, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.202212 6 Li s 14 -22.312157 1 Li s - 43 4.712880 3 H s 150 -4.542406 8 H s - 103 -4.121955 6 Li px 105 -4.061384 6 Li pz - 15 -2.892050 1 Li px 17 -2.890633 1 Li pz - 149 2.257384 8 H s 42 -2.204891 3 H s + 102 26.038192 6 Li s 14 -21.956069 1 Li s + 43 4.846151 3 H s 150 -4.690865 8 H s + 103 -4.118368 6 Li px 105 -4.057357 6 Li pz + 15 -2.814173 1 Li px 17 -2.796310 1 Li pz + 149 2.312752 8 H s 42 -2.256950 3 H s - Vector 60 Occ=0.000000D+00 E= 9.315090D-02 - MO Center= 2.7D-01, -7.7D-01, 2.7D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.266932D-02 + MO Center= 2.8D-01, -7.5D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.332459 1 Li s 98 -7.200380 6 Li s - 10 5.372399 1 Li s 73 -4.595514 5 Li s - 131 -4.586514 7 Li s 102 -4.268734 6 Li s - 33 2.737830 2 H s 53 2.719770 4 H s - 127 -2.672042 7 Li s 69 -2.649418 5 Li s + 14 14.682320 1 Li s 98 -7.362441 6 Li s + 10 5.851065 1 Li s 73 -4.961094 5 Li s + 131 -4.928093 7 Li s 102 -3.879142 6 Li s + 127 -2.811013 7 Li s 69 -2.773633 5 Li s + 33 2.610015 2 H s 53 2.570641 4 H s - Vector 61 Occ=0.000000D+00 E= 1.163958D-01 - MO Center= -2.1D-01, -4.0D-01, -2.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.178714D-01 + MO Center= -2.2D-01, -4.3D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.691350 6 Li s 14 2.670695 1 Li s - 143 -0.735930 7 Li dxz 85 -0.728317 5 Li dxz - 94 -0.642230 6 Li s 32 0.561709 2 H s - 52 0.550742 4 H s 103 0.506949 6 Li px - 68 -0.504200 5 Li pz 124 -0.503620 7 Li px + 14 3.231820 1 Li s 102 -2.780924 6 Li s + 143 -0.706496 7 Li dxz 85 -0.700873 5 Li dxz + 94 -0.627156 6 Li s 15 0.564563 1 Li px + 17 0.553951 1 Li pz 32 0.514740 2 H s + 103 0.513120 6 Li px 6 -0.504234 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.208980D-01 - MO Center= -4.1D-01, -1.1D-01, -4.0D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.204757D-01 + MO Center= -4.6D-01, -1.1D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.945989 4 H s 32 0.933863 2 H s - 53 0.747204 4 H s 33 -0.733703 2 H s - 13 0.518912 1 Li pz 11 -0.506147 1 Li px - 83 -0.503959 5 Li dxx 146 0.497588 7 Li dzz - 84 0.376935 5 Li dxy 145 -0.373533 7 Li dyz + 52 -0.920761 4 H s 32 0.906164 2 H s + 53 0.704442 4 H s 33 -0.686435 2 H s + 13 0.514526 1 Li pz 83 -0.508426 5 Li dxx + 11 -0.503226 1 Li px 146 0.505007 7 Li dzz + 143 0.384700 7 Li dxz 142 -0.358935 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.312538D-01 - MO Center= -5.1D-01, -6.3D-01, -5.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.329089D-01 + MO Center= -5.3D-01, -6.4D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.148390 1 Li s 98 -2.939085 6 Li s - 127 -2.182198 7 Li s 69 -2.166657 5 Li s - 102 1.938745 6 Li s 33 1.751771 2 H s - 14 -1.729054 1 Li s 53 1.649907 4 H s - 6 -1.059842 1 Li s 11 1.053540 1 Li px + 10 5.270645 1 Li s 98 -2.987187 6 Li s + 127 -2.161712 7 Li s 69 -2.150145 5 Li s + 14 -2.019586 1 Li s 102 1.951689 6 Li s + 33 1.642703 2 H s 53 1.600421 4 H s + 6 -1.057325 1 Li s 11 1.033248 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.374767D-01 - MO Center= 7.2D-02, -7.3D-01, 6.5D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.361728D-01 + MO Center= 6.7D-02, -7.4D-01, 5.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.094657 4 H s 33 4.072776 2 H s - 131 1.074474 7 Li s 73 -1.065790 5 Li s - 13 -0.742275 1 Li pz 11 0.707967 1 Li px - 69 0.661399 5 Li s 116 0.659259 6 Li dyz - 113 -0.648865 6 Li dxy 52 0.624206 4 H s + 33 4.093373 2 H s 53 -4.098460 4 H s + 131 1.140377 7 Li s 73 -1.126169 5 Li s + 13 -0.791983 1 Li pz 11 0.779000 1 Li px + 32 -0.714075 2 H s 52 0.716406 4 H s + 116 0.661628 6 Li dyz 113 -0.652550 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.698318D-01 - MO Center= 2.4D-02, -5.4D-01, -1.9D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.695365D-01 + MO Center= 1.4D-01, -5.3D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.160508 4 H s 33 -1.902748 2 H s - 131 -1.264107 7 Li s 73 0.996162 5 Li s - 142 -0.740191 7 Li dxy 87 0.700116 5 Li dyz - 86 -0.660634 5 Li dyy 144 0.593039 7 Li dyy - 65 -0.581854 5 Li s 84 0.563673 5 Li dxy + 53 2.236676 4 H s 33 -1.648565 2 H s + 131 -1.525058 7 Li s 73 0.859200 5 Li s + 10 0.805552 1 Li s 142 -0.755235 7 Li dxy + 87 0.699038 5 Li dyz 86 -0.688451 5 Li dyy + 113 -0.617852 6 Li dxy 65 -0.610972 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.703570D-01 - MO Center= -2.1D-01, -6.4D-01, 7.4D-03, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.700509D-01 + MO Center= -3.7D-01, -6.1D-01, 9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.849548 1 Li s 102 2.190072 6 Li s - 69 -2.132074 5 Li s 73 -2.113426 5 Li s - 127 -2.112060 7 Li s 14 2.098315 1 Li s - 33 2.012002 2 H s 131 -1.992752 7 Li s - 53 1.741509 4 H s 98 -1.650174 6 Li s + 10 5.143524 1 Li s 14 2.279519 1 Li s + 73 -2.279103 5 Li s 69 -2.169231 5 Li s + 102 2.119585 6 Li s 127 -2.115566 7 Li s + 33 2.092356 2 H s 131 -1.916117 7 Li s + 98 -1.852979 6 Li s 12 1.602600 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.800627D-01 - MO Center= -3.3D-01, -1.1D-01, -3.3D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.791811D-01 + MO Center= -3.4D-01, -1.5D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.197170 5 Li s 131 -2.168581 7 Li s - 33 -1.545501 2 H s 53 1.520633 4 H s - 85 -0.984668 5 Li dxz 143 0.980166 7 Li dxz - 17 0.876546 1 Li pz 15 -0.865635 1 Li px - 84 -0.614238 5 Li dxy 145 0.614140 7 Li dyz + 73 2.140088 5 Li s 131 -2.137711 7 Li s + 53 1.336700 4 H s 33 -1.327847 2 H s + 85 -0.955671 5 Li dxz 143 0.954550 7 Li dxz + 17 0.923918 1 Li pz 15 -0.912516 1 Li px + 145 0.634718 7 Li dyz 84 -0.629505 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.078829D-01 - MO Center= -3.9D-01, -7.0D-01, -4.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.078909D-01 + MO Center= -2.2D-01, -9.1D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.997738 2 H s 53 -1.915623 4 H s - 69 -1.097211 5 Li s 127 1.031603 7 Li s - 84 -1.019569 5 Li dxy 145 1.021592 7 Li dyz - 9 -0.822726 1 Li pz 7 0.793894 1 Li px - 101 -0.743578 6 Li pz 99 0.730854 6 Li px + 10 4.569645 1 Li s 14 3.271079 1 Li s + 69 -2.144597 5 Li s 127 -2.034561 7 Li s + 33 1.547641 2 H s 73 -1.427590 5 Li s + 131 -1.433850 7 Li s 53 1.406795 4 H s + 11 1.279403 1 Li px 13 1.271193 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.084189D-01 - MO Center= -2.8D-01, -8.3D-01, -2.8D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.090854D-01 + MO Center= -4.3D-01, -7.2D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.361248 1 Li s 14 3.213780 1 Li s - 127 -1.926170 7 Li s 69 -1.911299 5 Li s - 11 1.292852 1 Li px 13 1.278063 1 Li pz - 53 1.275768 4 H s 33 1.223512 2 H s - 131 -1.229580 7 Li s 73 -1.193749 5 Li s + 53 -2.046862 4 H s 33 1.920619 2 H s + 127 1.167422 7 Li s 145 1.056284 7 Li dyz + 84 -1.047861 5 Li dxy 69 -1.008601 5 Li s + 7 0.884113 1 Li px 9 -0.864477 1 Li pz + 101 -0.756281 6 Li pz 99 0.711814 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.142555D-01 - MO Center= 2.3D-02, -9.5D-01, 4.0D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.138311D-01 + MO Center= -2.3D-02, -8.6D-01, -8.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.814800 4 H s 33 2.777390 2 H s - 14 1.913742 1 Li s 127 -1.634877 7 Li s - 69 -1.610454 5 Li s 94 -1.448822 6 Li s - 98 -1.376913 6 Li s 73 -1.243879 5 Li s - 131 -1.248828 7 Li s 114 1.228433 6 Li dxz + 53 2.636057 4 H s 33 2.611723 2 H s + 14 2.146342 1 Li s 127 -1.451308 7 Li s + 69 -1.428098 5 Li s 94 -1.355349 6 Li s + 98 -1.250482 6 Li s 114 1.190369 6 Li dxz + 73 -1.123970 5 Li s 131 -1.126053 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.246045D-01 - MO Center= 2.9D-01, -1.0D+00, 2.7D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.239490D-01 + MO Center= 2.8D-01, -9.9D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.911177 6 Li s 102 -3.403853 6 Li s - 73 2.155855 5 Li s 131 2.118716 7 Li s - 69 -1.671859 5 Li s 127 -1.646546 7 Li s - 33 -1.582641 2 H s 53 -1.515918 4 H s - 99 -1.131722 6 Li px 101 -1.114420 6 Li pz + 98 4.905019 6 Li s 102 -3.231261 6 Li s + 73 2.014856 5 Li s 131 2.022563 7 Li s + 69 -1.721726 5 Li s 127 -1.724303 7 Li s + 33 -1.510389 2 H s 53 -1.504007 4 H s + 99 -1.180210 6 Li px 101 -1.157874 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.323660D-01 - MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.349757D-01 + MO Center= -7.5D-01, -1.3D+00, -7.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.878427 4 H s 33 1.850623 2 H s - 52 -1.744869 4 H s 32 1.732844 2 H s - 131 1.522262 7 Li s 73 -1.483548 5 Li s - 24 1.294519 1 Li dxx 29 -1.291136 1 Li dzz - 127 -0.885266 7 Li s 69 0.841865 5 Li s + 32 1.808192 2 H s 52 -1.796986 4 H s + 33 1.707746 2 H s 53 -1.678706 4 H s + 73 -1.514350 5 Li s 131 1.518029 7 Li s + 24 1.341571 1 Li dxx 29 -1.336254 1 Li dzz + 127 -0.908915 7 Li s 69 0.891611 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.493304D-01 - MO Center= 2.7D-02, -8.9D-01, 2.6D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.500252D-01 + MO Center= -1.1D-03, -9.4D-01, -5.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.861923 1 Li s 98 -4.316295 6 Li s - 33 3.706129 2 H s 53 3.690612 4 H s - 10 -2.794519 1 Li s 73 -1.979857 5 Li s - 131 -1.960474 7 Li s 6 -1.710306 1 Li s - 32 1.615970 2 H s 52 1.601847 4 H s + 14 5.937648 1 Li s 98 -4.258644 6 Li s + 33 3.476491 2 H s 53 3.482303 4 H s + 10 -2.445462 1 Li s 102 -2.095517 6 Li s + 6 -1.791973 1 Li s 131 -1.795364 7 Li s + 73 -1.773533 5 Li s 52 1.414289 4 H s - Vector 74 Occ=0.000000D+00 E= 2.609894D-01 - MO Center= 2.4D-01, -7.0D-01, 2.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.593404D-01 + MO Center= 1.8D-01, -6.7D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.356859 7 Li s 69 2.344107 5 Li s - 53 -1.888331 4 H s 33 1.819545 2 H s - 131 1.465860 7 Li s 73 -1.417090 5 Li s - 87 -1.197051 5 Li dyz 142 1.182587 7 Li dxy - 116 1.120080 6 Li dyz 113 -1.102803 6 Li dxy + 127 -2.230310 7 Li s 69 2.212324 5 Li s + 53 -1.793206 4 H s 33 1.774220 2 H s + 131 1.322345 7 Li s 73 -1.303750 5 Li s + 87 -1.114701 5 Li dyz 142 1.106501 7 Li dxy + 116 1.088071 6 Li dyz 113 -1.076572 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.808408D-01 - MO Center= 5.1D-02, -8.6D-01, 6.0D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.813988D-01 + MO Center= 4.9D-02, -7.8D-01, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.973860 1 Li s 102 -3.543167 6 Li s - 33 -3.153974 2 H s 53 -3.136895 4 H s - 32 -2.850546 2 H s 52 -2.820716 4 H s - 14 2.155295 1 Li s 98 -1.669594 6 Li s - 94 1.657434 6 Li s 11 1.526135 1 Li px + 10 6.081222 1 Li s 102 -3.930372 6 Li s + 33 -3.216943 2 H s 53 -3.228427 4 H s + 14 2.814224 1 Li s 32 -2.790708 2 H s + 52 -2.801029 4 H s 94 1.735956 6 Li s + 11 1.513590 1 Li px 13 1.495606 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.832902D-01 - MO Center= -7.3D-01, -8.1D-01, -7.2D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.857664D-01 + MO Center= -6.9D-01, -8.5D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.993599 1 Li s 73 -3.387729 5 Li s - 131 -3.394853 7 Li s 102 -3.046989 6 Li s - 98 1.547175 6 Li s 27 1.266045 1 Li dyy - 32 1.271158 2 H s 52 1.269106 4 H s - 10 -1.098297 1 Li s 6 -1.031935 1 Li s + 14 11.059103 1 Li s 131 -3.693183 7 Li s + 73 -3.670266 5 Li s 102 -3.462369 6 Li s + 32 1.607542 2 H s 52 1.611854 4 H s + 98 1.598962 6 Li s 10 -1.495815 1 Li s + 27 1.359903 1 Li dyy 6 -1.134958 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.139806D-01 - MO Center= -8.7D-02, -2.8D-01, -7.6D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.141973D-01 + MO Center= 2.1D-02, -4.8D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.508027 1 Li s 10 -5.362277 1 Li s - 102 -4.950890 6 Li s 94 3.691806 6 Li s - 98 3.564123 6 Li s 95 -2.599151 6 Li px - 6 -2.569943 1 Li s 97 -2.525139 6 Li pz - 123 2.512111 7 Li s 65 2.479621 5 Li s + 14 7.658809 1 Li s 102 -6.445764 6 Li s + 10 -5.717261 1 Li s 94 4.197142 6 Li s + 98 3.989308 6 Li s 95 -3.082920 6 Li px + 6 -3.022829 1 Li s 97 -2.969157 6 Li pz + 7 -2.633542 1 Li px 9 -2.600498 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.218390D-01 - MO Center= 1.6D-01, -8.1D-01, 1.3D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.207594D-01 + MO Center= 2.5D-01, 3.3D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.571706 4 H s 32 5.403320 2 H s - 131 4.351661 7 Li s 73 -4.036154 5 Li s - 53 -3.359967 4 H s 33 3.273115 2 H s - 97 -3.217301 6 Li pz 95 2.640383 6 Li px - 65 2.345014 5 Li s 123 -2.345535 7 Li s + 102 8.830310 6 Li s 14 -4.511023 1 Li s + 94 -3.350409 6 Li s 95 2.624189 6 Li px + 97 2.604306 6 Li pz 131 -2.217218 7 Li s + 7 2.149440 1 Li px 73 -2.159274 5 Li s + 9 2.118821 1 Li pz 98 -1.955859 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.223848D-01 - MO Center= 3.1D-01, 8.7D-02, 3.2D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.220315D-01 + MO Center= 1.5D-01, -8.5D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.999049 6 Li s 14 -6.132841 1 Li s - 94 -3.811296 6 Li s 95 3.204530 6 Li px - 97 2.649616 6 Li pz 7 2.461200 1 Li px - 9 2.374987 1 Li pz 98 -2.386227 6 Li s - 73 -2.279338 5 Li s 114 -1.877637 6 Li dxz + 52 -5.444825 4 H s 32 5.410794 2 H s + 73 -4.322848 5 Li s 131 4.270820 7 Li s + 33 3.260335 2 H s 53 -3.272664 4 H s + 97 -2.896496 6 Li pz 95 2.844607 6 Li px + 65 2.350294 5 Li s 123 -2.283995 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.418555D-01 - MO Center= 4.8D-02, -5.6D-02, 4.7D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.417185D-01 + MO Center= 7.1D-02, -1.3D-01, 6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.129458 6 Li s 14 -6.994367 1 Li s - 26 2.567403 1 Li dxz 98 -2.559361 6 Li s - 94 -2.299016 6 Li s 95 1.777995 6 Li px - 97 1.762878 6 Li pz 7 1.604565 1 Li px - 9 1.595609 1 Li pz 114 -1.518695 6 Li dxz + 102 8.023636 6 Li s 14 -6.405956 1 Li s + 26 2.619389 1 Li dxz 98 -2.423806 6 Li s + 94 -2.301558 6 Li s 95 1.751391 6 Li px + 97 1.741897 6 Li pz 7 1.561126 1 Li px + 9 1.547651 1 Li pz 114 -1.426878 6 Li dxz - Vector 81 Occ=0.000000D+00 E= 3.598538D-01 - MO Center= -8.9D-01, -6.3D-01, -8.3D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.608632D-01 + MO Center= -4.9D-01, 3.8D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.485803 5 Li s 131 -5.463631 7 Li s - 127 2.864812 7 Li s 69 -2.788059 5 Li s - 123 2.381613 7 Li s 65 -2.246887 5 Li s - 28 -1.777526 1 Li dyz 25 1.754200 1 Li dxy - 15 -1.643057 1 Li px 17 1.617751 1 Li pz + 14 7.698408 1 Li s 102 -6.233773 6 Li s + 65 -2.807958 5 Li s 123 -2.795029 7 Li s + 98 1.701787 6 Li s 6 -1.662800 1 Li s + 127 -1.570708 7 Li s 69 -1.554871 5 Li s + 86 1.310706 5 Li dyy 144 1.299200 7 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.614788D-01 - MO Center= -4.7D-01, 3.6D-01, -4.8D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.626648D-01 + MO Center= -7.7D-01, -3.7D-01, -7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.769150 1 Li s 102 -6.611173 6 Li s - 65 -2.891017 5 Li s 123 -2.790032 7 Li s - 98 1.866852 6 Li s 69 -1.693536 5 Li s - 6 -1.619559 1 Li s 127 -1.567323 7 Li s - 86 1.344208 5 Li dyy 144 1.313039 7 Li dyy + 131 -7.644583 7 Li s 73 7.602867 5 Li s + 127 2.972110 7 Li s 69 -2.948876 5 Li s + 65 -2.897617 5 Li s 123 2.910925 7 Li s + 17 2.077530 1 Li pz 15 -2.049150 1 Li px + 9 -1.922242 1 Li pz 28 -1.911822 1 Li dyz - Vector 83 Occ=0.000000D+00 E= 3.684331D-01 - MO Center= -1.6D-01, 2.0D-01, -1.8D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.674015D-01 + MO Center= -3.8D-01, -1.2D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.993957 5 Li s 131 -8.008856 7 Li s - 65 -2.386584 5 Li s 123 2.363390 7 Li s - 17 1.522779 1 Li pz 15 -1.490249 1 Li px - 76 1.386707 5 Li pz 132 -1.378669 7 Li px - 9 -1.300740 1 Li pz 66 1.296226 5 Li px + 73 6.277471 5 Li s 131 -6.259435 7 Li s + 123 1.663406 7 Li s 65 -1.628346 5 Li s + 76 1.175688 5 Li pz 132 -1.171529 7 Li px + 126 -1.084909 7 Li pz 7 1.079405 1 Li px + 9 -1.083914 1 Li pz 17 1.064471 1 Li pz - Vector 84 Occ=0.000000D+00 E= 3.814737D-01 - MO Center= -6.7D-02, -8.4D-01, -7.2D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.815980D-01 + MO Center= -7.5D-02, -7.3D-01, -6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.354751 1 Li s 102 -3.784856 6 Li s - 94 -2.130674 6 Li s 32 1.862431 2 H s - 52 1.858786 4 H s 98 -1.517498 6 Li s - 6 0.942239 1 Li s 115 0.944237 6 Li dyy - 65 0.886522 5 Li s 123 0.885187 7 Li s + 14 5.158248 1 Li s 102 -3.666913 6 Li s + 94 -1.870287 6 Li s 32 1.808096 2 H s + 52 1.788273 4 H s 98 -1.417494 6 Li s + 6 0.931342 1 Li s 124 -0.883119 7 Li px + 65 0.875453 5 Li s 123 0.874636 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.867135D-01 - MO Center= -2.5D-01, 1.4D-01, -2.3D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.853688D-01 + MO Center= 7.0D-02, -4.7D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.490302 7 Li s 73 1.466212 5 Li s - 121 -0.708344 7 Li py 63 0.702931 5 Li py - 68 -0.684632 5 Li pz 124 0.685789 7 Li px - 126 -0.662714 7 Li pz 66 0.656855 5 Li px - 129 -0.622610 7 Li py 71 0.619131 5 Li py + 66 0.763672 5 Li px 126 -0.765174 7 Li pz + 131 -0.748083 7 Li s 9 -0.714174 1 Li pz + 28 -0.712940 1 Li dyz 25 0.700034 1 Li dxy + 73 0.690566 5 Li s 7 0.683539 1 Li px + 33 -0.685149 2 H s 53 0.666168 4 H s - Vector 86 Occ=0.000000D+00 E= 3.893596D-01 - MO Center= 3.2D-01, -4.5D-01, 2.8D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.892598D-01 + MO Center= -2.5D-02, 2.4D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.023024 2 H s 53 -0.953058 4 H s - 101 -0.547260 6 Li pz 9 0.538869 1 Li pz - 93 -0.528632 6 Li pz 128 -0.523993 7 Li px - 97 0.518873 6 Li pz 72 0.512705 5 Li pz - 99 0.512592 6 Li px 7 -0.505709 1 Li px + 72 -0.630673 5 Li pz 128 0.632782 7 Li px + 125 -0.610254 7 Li py 67 0.597301 5 Li py + 68 0.589536 5 Li pz 124 -0.583099 7 Li px + 32 0.575629 2 H s 52 -0.574810 4 H s + 97 -0.576735 6 Li pz 33 -0.565119 2 H s - Vector 87 Occ=0.000000D+00 E= 3.941495D-01 - MO Center= -4.0D-02, -9.4D-01, 1.8D-02, r^2= 9.7D+00 + Vector 87 Occ=0.000000D+00 E= 3.950454D-01 + MO Center= -2.7D-01, -9.9D-01, -2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.276830 1 Li s 102 -1.737081 6 Li s - 10 -1.728111 1 Li s 6 -1.513795 1 Li s - 98 1.371313 6 Li s 26 -1.348119 1 Li dxz - 94 1.117706 6 Li s 11 -0.827934 1 Li px - 114 0.828273 6 Li dxz 13 -0.816108 1 Li pz + 94 1.850946 6 Li s 98 1.457981 6 Li s + 102 -1.363665 6 Li s 53 1.265742 4 H s + 33 1.250582 2 H s 115 -1.118006 6 Li dyy + 73 0.995284 5 Li s 69 -0.987110 5 Li s + 127 -0.965867 7 Li s 131 0.965805 7 Li s - Vector 88 Occ=0.000000D+00 E= 3.999930D-01 - MO Center= -3.3D-01, -5.9D-01, -3.5D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.018112D-01 + MO Center= -1.8D-01, -6.1D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.710741 1 Li s 10 -4.909612 1 Li s - 6 -3.875582 1 Li s 102 -2.729620 6 Li s - 69 2.611333 5 Li s 127 2.619330 7 Li s - 53 -2.296642 4 H s 33 -2.275094 2 H s - 73 -2.266642 5 Li s 131 -2.261343 7 Li s + 14 8.297529 1 Li s 10 -5.120906 1 Li s + 6 -4.071369 1 Li s 102 -3.415374 6 Li s + 127 2.362571 7 Li s 69 2.346087 5 Li s + 131 -2.236802 7 Li s 73 -2.217172 5 Li s + 53 -2.077871 4 H s 33 -2.065196 2 H s - Vector 89 Occ=0.000000D+00 E= 4.098045D-01 - MO Center= 7.3D-02, 9.6D-01, 6.0D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.110959D-01 + MO Center= 9.4D-02, 8.4D-01, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.011378 1 Li s 73 -5.590441 5 Li s - 131 -5.609107 7 Li s 98 -1.782612 6 Li s - 112 1.756991 6 Li dxx 117 1.755865 6 Li dzz - 94 -1.736937 6 Li s 6 -1.677698 1 Li s - 16 1.673775 1 Li py 7 -1.490819 1 Li px + 14 11.410328 1 Li s 73 -5.369154 5 Li s + 131 -5.387203 7 Li s 112 1.878229 6 Li dxx + 117 1.870027 6 Li dzz 6 -1.856168 1 Li s + 98 -1.839575 6 Li s 16 1.696179 1 Li py + 7 -1.650049 1 Li px 9 -1.640037 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.216234D-01 - MO Center= -1.2D-04, -4.2D-01, -2.2D-02, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.207686D-01 + MO Center= -9.7D-02, -3.9D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.737217 2 H s 52 -2.720382 4 H s - 97 -2.557713 6 Li pz 95 2.544186 6 Li px - 112 -1.293844 6 Li dxx 117 1.260955 6 Li dzz - 73 1.244575 5 Li s 66 -1.233739 5 Li px - 126 1.221713 7 Li pz 131 -1.208114 7 Li s + 32 2.447735 2 H s 52 -2.426031 4 H s + 97 -2.407084 6 Li pz 95 2.366614 6 Li px + 126 1.496239 7 Li pz 66 -1.484516 5 Li px + 9 1.287776 1 Li pz 7 -1.276986 1 Li px + 73 1.237860 5 Li s 112 -1.220430 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.278659D-01 - MO Center= 7.8D-01, -1.4D+00, 7.6D-01, r^2= 7.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.268885D-01 + MO Center= 7.1D-01, -1.3D+00, 7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.228027 6 Li s 52 -1.943315 4 H s - 32 -1.899127 2 H s 96 -1.570457 6 Li py - 97 -1.254236 6 Li pz 131 -1.233781 7 Li s - 73 -1.220625 5 Li s 95 -1.220504 6 Li px - 92 1.136174 6 Li py 117 0.963538 6 Li dzz + 102 2.347788 6 Li s 32 -1.685406 2 H s + 52 -1.671546 4 H s 96 -1.569454 6 Li py + 95 -1.273566 6 Li px 97 -1.261505 6 Li pz + 26 -1.202383 1 Li dxz 6 -1.116775 1 Li s + 92 1.098438 6 Li py 73 -0.951531 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.362407D-01 - MO Center= -7.9D-01, -9.4D-01, -7.6D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.362381D-01 + MO Center= -3.4D-01, -3.6D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.340597 1 Li s 73 -3.035703 5 Li s - 131 -3.039573 7 Li s 26 2.522357 1 Li dxz - 8 -2.420600 1 Li py 102 -1.912235 6 Li s - 32 -1.719111 2 H s 52 -1.712181 4 H s - 114 -1.433385 6 Li dxz 126 -1.403134 7 Li pz + 7 3.827449 1 Li px 9 -3.379785 1 Li pz + 146 2.353953 7 Li dzz 52 -2.157385 4 H s + 53 2.132221 4 H s 126 -2.079321 7 Li pz + 28 -2.050959 1 Li dyz 123 -1.944316 7 Li s + 25 1.865519 1 Li dxy 125 -1.832984 7 Li py - Vector 93 Occ=0.000000D+00 E= 4.409644D-01 - MO Center= -3.2D-01, -2.3D-01, -3.5D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.366471D-01 + MO Center= -6.0D-01, -9.0D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.700094 1 Li pz 7 3.658876 1 Li px - 83 -2.253871 5 Li dxx 146 2.239473 7 Li dzz - 28 -2.070480 1 Li dyz 66 2.061918 5 Li px - 126 -2.064364 7 Li pz 25 2.046276 1 Li dxy - 33 -1.995222 2 H s 53 1.973490 4 H s + 14 8.660097 1 Li s 73 -3.260204 5 Li s + 131 -3.166137 7 Li s 26 2.486432 1 Li dxz + 32 -2.489315 2 H s 8 -2.292199 1 Li py + 9 1.921955 1 Li pz 102 -1.872625 6 Li s + 52 -1.825435 4 H s 83 1.818110 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.496205D-01 - MO Center= -6.6D-01, -1.2D+00, -6.2D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.504033D-01 + MO Center= -6.7D-01, -1.3D+00, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.670751 4 H s 32 2.637349 2 H s - 14 2.574531 1 Li s 29 2.278114 1 Li dzz - 24 2.245826 1 Li dxx 10 -1.988391 1 Li s - 95 1.951117 6 Li px 97 1.938866 6 Li pz - 112 -1.789657 6 Li dxx 117 -1.785570 6 Li dzz + 14 3.350437 1 Li s 52 2.537697 4 H s + 32 2.466538 2 H s 29 2.322546 1 Li dzz + 24 2.294777 1 Li dxx 10 -2.108363 1 Li s + 95 2.051697 6 Li px 97 2.028049 6 Li pz + 112 -1.794289 6 Li dxx 117 -1.781260 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.722191D-01 - MO Center= -3.0D-01, -1.2D-01, -2.7D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.713358D-01 + MO Center= -6.1D-01, -1.9D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.008717 1 Li dxx 29 3.008424 1 Li dzz - 32 -2.901222 2 H s 52 -2.784640 4 H s - 7 2.578963 1 Li px 9 2.586348 1 Li pz - 6 -2.493017 1 Li s 114 -1.917506 6 Li dxz - 27 1.744776 1 Li dyy 33 1.686594 2 H s + 32 3.997950 2 H s 29 -3.018967 1 Li dzz + 24 -2.787325 1 Li dxx 9 -2.641123 1 Li pz + 6 2.394807 1 Li s 7 -2.232629 1 Li px + 33 -2.133347 2 H s 114 1.818851 6 Li dxz + 27 -1.696296 1 Li dyy 97 -1.634508 6 Li pz - Vector 96 Occ=0.000000D+00 E= 4.738901D-01 - MO Center= 6.5D-02, -7.2D-01, 3.1D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.715257D-01 + MO Center= 3.4D-01, -5.4D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.690132 4 H s 32 4.622233 2 H s - 53 2.260008 4 H s 33 -2.206659 2 H s - 131 -2.048280 7 Li s 73 2.029521 5 Li s - 69 -1.343105 5 Li s 127 1.335086 7 Li s - 125 1.089912 7 Li py 67 -1.083754 5 Li py + 52 5.147134 4 H s 32 -3.614006 2 H s + 53 -2.609021 4 H s 73 -2.198023 5 Li s + 131 1.993402 7 Li s 33 1.760775 2 H s + 69 1.480223 5 Li s 7 -1.471004 1 Li px + 24 -1.288461 1 Li dxx 127 -1.230335 7 Li s - Vector 97 Occ=0.000000D+00 E= 5.144765D-01 - MO Center= 1.5D-01, 5.1D-01, 1.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.155922D-01 + MO Center= 1.6D-01, 6.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.015245 6 Li s 14 -3.612866 1 Li s - 53 2.576389 4 H s 33 2.523302 2 H s - 10 2.405068 1 Li s 32 -2.354461 2 H s - 52 -2.351195 4 H s 42 -2.153574 3 H s - 149 1.946473 8 H s 98 -1.897305 6 Li s + 102 4.090992 6 Li s 14 -3.568460 1 Li s + 10 2.530949 1 Li s 53 2.508491 4 H s + 33 2.427732 2 H s 42 -2.242524 3 H s + 52 -2.213364 4 H s 32 -2.175193 2 H s + 149 2.033263 8 H s 127 -1.908479 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.180647D-01 + MO Center= 2.0D-01, 1.0D+00, 2.0D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.277194 7 Li s 73 2.236723 5 Li s + 7 1.746344 1 Li px 9 -1.731898 1 Li pz + 68 -1.562729 5 Li pz 124 1.486398 7 Li px + 33 1.290753 2 H s 66 1.216076 5 Li px + 25 1.205154 1 Li dxy 28 -1.186189 1 Li dyz + + Vector 99 Occ=0.000000D+00 E= 5.347702D-01 + MO Center= 1.5D-01, 9.6D-01, 1.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.696917 6 Li s 14 -5.361294 1 Li s + 95 2.265237 6 Li px 97 2.246217 6 Li pz + 149 1.923783 8 H s 53 1.851521 4 H s + 9 1.821856 1 Li pz 33 1.813016 2 H s + 7 1.779083 1 Li px 98 -1.770671 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.633353D-01 + MO Center= -8.0D-02, 5.0D-01, -9.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.055631 1 Li s 102 -6.362659 6 Li s + 98 -4.249520 6 Li s 53 3.210541 4 H s + 33 3.187046 2 H s 43 -2.833348 3 H s + 42 2.803908 3 H s 150 2.688592 8 H s + 149 -2.376733 8 H s 10 2.300530 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.751728D-01 + MO Center= -6.3D-01, -1.1D+00, -6.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.237470 1 Li pz 7 2.180378 1 Li px + 33 1.856715 2 H s 53 -1.800366 4 H s + 123 1.744726 7 Li s 65 -1.719351 5 Li s + 73 -1.363303 5 Li s 131 1.344833 7 Li s + 28 -1.254099 1 Li dyz 32 -1.257300 2 H s + + Vector 102 Occ=0.000000D+00 E= 6.237914D-01 + MO Center= -6.5D-02, -3.6D-01, -6.4D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.400254 6 Li s 14 3.279998 1 Li s + 131 -2.583959 7 Li s 6 2.558920 1 Li s + 73 -2.548637 5 Li s 8 -2.237099 1 Li py + 29 -2.246567 1 Li dzz 24 -2.231621 1 Li dxx + 102 2.020343 6 Li s 27 -1.993401 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.509805D-01 + MO Center= 3.6D-01, -1.0D+00, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.895696 4 H s 32 3.648966 2 H s + 97 -1.168449 6 Li pz 65 1.162587 5 Li s + 123 -1.007384 7 Li s 95 0.957627 6 Li px + 117 0.819329 6 Li dzz 33 -0.793533 2 H s + 112 -0.793869 6 Li dxx 53 0.771575 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.544848D-01 + MO Center= 7.4D-02, -9.3D-01, 2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.102848 6 Li s 14 2.536889 1 Li s + 10 1.985188 1 Li s 32 -1.992509 2 H s + 102 -1.536245 6 Li s 52 -1.427710 4 H s + 98 -1.409910 6 Li s 95 -1.302566 6 Li px + 7 -1.226690 1 Li px 9 -1.230352 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.806355D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.501183 1 Li pz 7 2.458189 1 Li px + 29 -1.451063 1 Li dzz 24 1.426740 1 Li dxx + 32 1.429537 2 H s 52 -1.405612 4 H s + 25 1.043151 1 Li dxy 28 -1.047622 1 Li dyz + 127 -0.996508 7 Li s 69 0.987297 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.111101D-01 + MO Center= 1.3D-01, 5.9D-01, 1.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.915546 1 Li s 52 1.607327 4 H s + 32 1.580359 2 H s 102 -1.255570 6 Li s + 10 -1.056383 1 Li s 7 -1.013946 1 Li px + 9 -0.977319 1 Li pz 98 0.975891 6 Li s + 65 -0.960680 5 Li s 123 -0.947281 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.170067D-01 + MO Center= 2.4D-01, 9.8D-02, 2.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.950656 7 Li s 65 0.930874 5 Li s + 117 -0.707569 6 Li dzz 112 0.701692 6 Li dxx + 37 -0.605588 2 H px 59 0.596995 4 H pz + 73 -0.591386 5 Li s 131 0.586520 7 Li s + 95 -0.561265 6 Li px 97 0.557532 6 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.250189D-01 + MO Center= 1.9D-01, 1.5D+00, 2.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.704429 4 H s 32 1.674563 2 H s + 98 1.629364 6 Li s 65 -1.320764 5 Li s + 123 -1.313121 7 Li s 53 -1.040202 4 H s + 33 -1.034761 2 H s 10 -1.024809 1 Li s + 102 -0.789937 6 Li s 73 0.726927 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.349536D-01 + MO Center= 2.6D-01, 1.7D+00, 2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.180898 4 H s 32 1.135124 2 H s + 49 -0.723104 3 H pz 47 0.714542 3 H px + 156 0.705431 8 H pz 154 -0.696934 8 H px + 65 0.653519 5 Li s 123 -0.626696 7 Li s + 87 -0.540684 5 Li dyz 142 0.524952 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.492027D-01 + MO Center= 2.5D-01, 1.8D+00, 2.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.620865 6 Li s 32 -1.273299 2 H s + 52 -1.257420 4 H s 155 1.033582 8 H py + 48 -0.988317 3 H py 102 -0.982951 6 Li s + 95 -0.923646 6 Li px 97 -0.895689 6 Li pz + 10 -0.837794 1 Li s 98 0.818550 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.932976D-01 + MO Center= 1.8D-01, -3.7D-01, 1.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.202856 6 Li s 115 -1.133442 6 Li dyy + 33 1.102354 2 H s 53 1.099653 4 H s + 65 -0.873349 5 Li s 123 -0.870550 7 Li s + 32 -0.822108 2 H s 102 0.813292 6 Li s + 52 -0.793093 4 H s 69 -0.645924 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.127825D+00 + MO Center= -4.7D-01, 1.0D-01, -6.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.057505 5 Li dxy 139 -1.010123 7 Li dyz + 65 0.737172 5 Li s 123 -0.728921 7 Li s + 79 0.560516 5 Li dxz 84 -0.521064 5 Li dxy + 137 -0.515605 7 Li dxz 145 0.495430 7 Li dyz + 77 -0.482028 5 Li dxx 140 0.477235 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.129815D+00 + MO Center= -5.9D-01, 1.3D-01, -4.3D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.836726 1 Li s 139 -1.200017 7 Li dyz + 78 -1.157413 5 Li dxy 10 1.061248 1 Li s + 73 -0.824701 5 Li s 131 -0.814386 7 Li s + 94 -0.721928 6 Li s 6 -0.657791 1 Li s + 145 0.658377 7 Li dyz 84 0.636264 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.142986D+00 + MO Center= -4.1D-01, 9.5D-02, -5.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.958970 5 Li dxz 137 -0.925413 7 Li dxz + 33 0.572792 2 H s 53 -0.566354 4 H s + 85 -0.511699 5 Li dxz 143 0.490343 7 Li dxz + 80 -0.464041 5 Li dyy 77 0.458237 5 Li dxx + 138 0.443240 7 Li dyy 140 -0.440331 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.149093D+00 + MO Center= -3.9D-01, -1.7D-01, -2.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.355542 1 Li s 10 2.153711 1 Li s + 98 -1.269528 6 Li s 137 -0.961055 7 Li dxz + 79 -0.913801 5 Li dxz 14 -0.906803 1 Li s + 27 -0.724426 1 Li dyy 123 -0.719466 7 Li s + 65 -0.711196 5 Li s 143 0.609347 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.160959D+00 + MO Center= 1.6D-01, -8.0D-01, 9.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.578885 1 Li s 10 2.734970 1 Li s + 27 -1.516626 1 Li dyy 65 -1.418347 5 Li s + 24 -1.349476 1 Li dxx 29 -1.351149 1 Li dzz + 123 -1.344556 7 Li s 69 -1.263020 5 Li s + 127 -1.238722 7 Li s 108 1.154683 6 Li dxz + + Vector 117 Occ=0.000000D+00 E= 1.163045D+00 + MO Center= -4.4D-01, -1.1D-01, -4.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.420099 7 Li s 65 1.378408 5 Li s + 9 1.072986 1 Li pz 7 -1.040478 1 Li px + 53 1.024082 4 H s 33 -0.957533 2 H s + 78 -0.842476 5 Li dxy 139 0.834296 7 Li dyz + 84 0.828550 5 Li dxy 145 -0.826581 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.164004D+00 + MO Center= 3.1D-01, -7.0D-01, 3.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.918867 6 Li s 33 -1.739923 2 H s + 53 -1.719644 4 H s 102 -1.714821 6 Li s + 98 1.393955 6 Li s 115 -1.226301 6 Li dyy + 32 -0.849491 2 H s 131 0.850040 7 Li s + 10 0.842055 1 Li s 52 -0.844921 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.173826D+00 + MO Center= 7.4D-01, -9.8D-01, -2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.870327 6 Li s 65 2.685666 5 Li s + 98 1.628201 6 Li s 53 -1.226224 4 H s + 112 -1.229948 6 Li dxx 115 -1.064171 6 Li dyy + 131 1.034910 7 Li s 10 -0.947703 1 Li s + 107 0.931311 6 Li dxy 81 0.899770 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.174091D+00 + MO Center= -3.9D-01, -6.3D-01, 5.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.127809 7 Li s 65 -1.656095 5 Li s + 73 1.593573 5 Li s 52 1.415262 4 H s + 94 1.376983 6 Li s 33 -1.365716 2 H s + 131 -1.260079 7 Li s 32 -1.226225 2 H s + 117 -1.062391 6 Li dzz 136 1.058332 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.182159D+00 + MO Center= -1.4D-02, -3.4D-01, -6.9D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.774779 6 Li dyz 107 0.767777 6 Li dxy + 127 -0.740528 7 Li s 69 0.705361 5 Li s + 82 -0.708881 5 Li dzz 135 0.697134 7 Li dxx + 116 0.692022 6 Li dyz 113 -0.684379 6 Li dxy + 131 0.672448 7 Li s 73 -0.667616 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.185244D+00 + MO Center= 1.8D-01, -7.7D-01, 2.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.022977 6 Li s 6 -1.245630 1 Li s + 114 1.219798 6 Li dxz 108 -1.131675 6 Li dxz + 14 1.063346 1 Li s 102 -0.848417 6 Li s + 115 -0.852060 6 Li dyy 32 0.651598 2 H s + 26 -0.625417 1 Li dxz 52 0.623402 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.194657D+00 + MO Center= -6.2D-01, -8.8D-01, -6.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.246352 6 Li s 98 -1.547633 6 Li s + 112 -1.257938 6 Li dxx 117 -1.253189 6 Li dzz + 33 1.119783 2 H s 53 1.096110 4 H s + 115 -0.971558 6 Li dyy 10 -0.832422 1 Li s + 102 0.833193 6 Li s 14 0.797876 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.201383D+00 + MO Center= 4.6D-01, -1.1D+00, 4.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.766678 5 Li s 123 -1.754224 7 Li s + 107 -1.068673 6 Li dxy 110 1.071073 6 Li dyz + 86 -0.818948 5 Li dyy 144 0.807838 7 Li dyy + 53 0.773898 4 H s 33 -0.766886 2 H s + 83 -0.729943 5 Li dxx 52 0.725578 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.214227D+00 + MO Center= -4.5D-01, -8.6D-01, -4.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.925208 6 Li s 123 -2.477396 7 Li s + 65 -2.437952 5 Li s 6 -1.935410 1 Li s + 98 1.939840 6 Li s 102 -1.511536 6 Li s + 26 -1.293753 1 Li dxz 115 -1.159064 6 Li dyy + 69 -1.106783 5 Li s 127 -1.102834 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.246817D+00 + MO Center= -8.8D-01, -1.3D+00, -8.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.575297 5 Li s 123 -1.566848 7 Li s + 33 1.344101 2 H s 53 -1.215042 4 H s + 32 -1.134577 2 H s 73 -1.091227 5 Li s + 131 1.079789 7 Li s 52 0.980768 4 H s + 19 0.927812 1 Li dxy 25 -0.924769 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.249656D+00 + MO Center= -7.4D-01, -1.2D+00, -7.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.726388 1 Li s 22 -1.105943 1 Li dyz + 19 -0.991622 1 Li dxy 52 0.945839 4 H s + 53 -0.864658 4 H s 32 0.764810 2 H s + 6 -0.706877 1 Li s 28 0.693882 1 Li dyz + 33 -0.651639 2 H s 21 0.578500 1 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.282960D+00 + MO Center= -7.8D-01, -1.1D+00, -7.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.555364 6 Li s 10 -1.947039 1 Li s + 6 -1.739950 1 Li s 20 1.557265 1 Li dxz + 112 -1.300813 6 Li dxx 117 -1.296508 6 Li dzz + 115 -1.286125 6 Li dyy 26 -1.149451 1 Li dxz + 69 1.087646 5 Li s 127 1.092679 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.326735D+00 + MO Center= 2.5D-01, 2.5D+00, 2.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.321699 3 H s 148 -6.330855 8 H s + 47 2.759097 3 H px 49 2.750374 3 H pz + 154 2.743666 8 H px 156 2.735407 8 H pz + 14 1.566219 1 Li s 102 -1.540623 6 Li s + 65 -1.450713 5 Li s 123 -1.425017 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.332558D+00 + MO Center= -9.2D-01, -1.2D+00, -9.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.847819 7 Li s 65 1.799789 5 Li s + 28 1.430039 1 Li dyz 25 -1.408846 1 Li dxy + 9 1.273218 1 Li pz 7 -1.238121 1 Li px + 22 -1.155930 1 Li dyz 19 1.137446 1 Li dxy + 29 0.758385 1 Li dzz 24 -0.728356 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.377948D+00 + MO Center= 1.4D-01, -5.5D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.689913 8 H s 41 1.609304 3 H s + 65 1.579042 5 Li s 14 1.561778 1 Li s + 123 1.558821 7 Li s 102 -1.174458 6 Li s + 98 -0.968727 6 Li s 81 0.908924 5 Li dyz + 136 0.895567 7 Li dxy 83 -0.793128 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.432741D+00 + MO Center= 2.9D-01, -9.9D-01, 3.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.869567 5 Li s 123 -3.836598 7 Li s + 83 -1.504226 5 Li dxx 146 1.500636 7 Li dzz + 86 -1.382180 5 Li dyy 144 1.372260 7 Li dyy + 88 -1.310445 5 Li dzz 141 1.301176 7 Li dxx + 80 -0.886901 5 Li dyy 138 0.881326 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.482166D+00 + MO Center= -3.9D-01, -4.8D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.393548 5 Li s 123 12.412788 7 Li s + 6 10.658995 1 Li s 94 8.869625 6 Li s + 88 -4.197864 5 Li dzz 141 -4.202623 7 Li dxx + 144 -4.142794 7 Li dyy 83 -4.121237 5 Li dxx + 86 -4.136646 5 Li dyy 146 -4.135170 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.504873D+00 + MO Center= -5.1D-01, 1.4D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.465008 5 Li s 123 -15.425665 7 Li s + 88 -5.113461 5 Li dzz 141 5.098840 7 Li dxx + 86 -5.071229 5 Li dyy 83 -5.033574 5 Li dxx + 144 5.055270 7 Li dyy 146 5.023074 7 Li dzz + 61 -2.665564 5 Li s 77 -2.661234 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.541933D+00 + MO Center= 6.0D-01, -1.1D+00, 5.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.742311 6 Li s 65 -8.284149 5 Li s + 123 -8.299418 7 Li s 112 -7.047532 6 Li dxx + 117 -7.035364 6 Li dzz 115 -6.494812 6 Li dyy + 109 -3.578449 6 Li dyy 90 -3.470963 6 Li s + 106 -3.190470 6 Li dxx 111 -3.196738 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.596507D+00 + MO Center= -7.5D-01, -1.2D+00, -7.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.634184 1 Li s 24 -7.411575 1 Li dxx + 29 -7.410362 1 Li dzz 27 -6.930794 1 Li dyy + 94 -6.436083 6 Li s 123 -6.211026 7 Li s + 65 -6.168432 5 Li s 2 -3.626933 1 Li s + 21 -3.610897 1 Li dyy 18 -3.421765 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240041D+00 + MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.804049 1 Li s 148 1.882820 8 H s + 131 -1.851281 7 Li s 73 -1.840731 5 Li s + 147 -1.221161 8 H s 149 -1.216759 8 H s + 41 1.078434 3 H s 42 -1.076071 3 H s + 40 -1.015435 3 H s 43 0.679281 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.344558D+00 + MO Center= 2.9D-01, 2.9D+00, 3.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.264724 6 Li s 41 3.790349 3 H s + 148 -3.487588 8 H s 14 -3.248447 1 Li s + 42 -2.281591 3 H s 149 2.017007 8 H s + 43 1.810733 3 H s 150 -1.628036 8 H s + 40 -1.192110 3 H s 147 0.982737 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.367848D+00 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.894755 4 H s 32 2.856954 2 H s + 51 -1.989000 4 H s 31 -1.965946 2 H s + 53 -1.971967 4 H s 33 -1.958499 2 H s + 98 1.532443 6 Li s 50 1.167153 4 H s + 30 1.153658 2 H s 69 0.877337 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.389909D+00 + MO Center= 1.8D-01, -1.3D+00, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.069402 2 H s 52 -3.037141 4 H s + 31 -2.008372 2 H s 51 1.984580 4 H s + 33 -1.491369 2 H s 53 1.464696 4 H s + 30 1.173715 2 H s 50 -1.159819 4 H s + 97 -0.615801 6 Li pz 95 0.610202 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.222358D+00 + MO Center= 3.4D-01, 3.0D+00, 3.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.666080 1 Li s 148 0.615379 8 H s + 41 0.587261 3 H s 44 0.523915 3 H px + 46 0.522112 3 H pz 151 -0.517764 8 H px + 153 -0.516657 8 H pz 123 -0.446305 7 Li s + 65 -0.440525 5 Li s 42 -0.426175 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.524657D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.612629 8 H px 153 -0.614597 8 H pz + 44 0.570875 3 H px 46 -0.573108 3 H pz + 131 0.442916 7 Li s 73 -0.436732 5 Li s + 127 -0.421622 7 Li s 69 0.419300 5 Li s + 65 -0.400402 5 Li s 123 0.398345 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.545998D+00 + MO Center= 3.6D-01, 2.9D+00, 3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.873531 8 H py 45 0.797307 3 H py + 123 0.762496 7 Li s 65 0.747701 5 Li s + 102 0.555538 6 Li s 6 -0.552042 1 Li s + 155 -0.447700 8 H py 48 -0.412805 3 H py + 98 -0.402669 6 Li s 27 0.398516 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.739824D+00 + MO Center= 1.8D-01, -1.2D+00, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.063363 2 H s 52 -1.068269 4 H s + 35 -0.787795 2 H py 55 0.791696 4 H py + 38 0.536333 2 H py 58 -0.538942 4 H py + 56 0.389150 4 H pz 34 -0.379074 2 H px + 97 -0.350127 6 Li pz 95 0.340432 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.758040D+00 + MO Center= 1.6D-01, -1.2D+00, 1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.858018 2 H s 52 0.853856 4 H s + 94 -0.831596 6 Li s 35 -0.784540 2 H py + 55 -0.775476 4 H py 38 0.541083 2 H py + 58 0.534779 4 H py 95 0.469362 6 Li px + 10 -0.461069 1 Li s 97 0.457946 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.817859D+00 + MO Center= -2.6D-01, -9.1D-01, 6.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.023542 2 H pz 32 0.913780 2 H s + 9 -0.792665 1 Li pz 39 -0.768032 2 H pz + 54 -0.626796 4 H px 52 -0.556281 4 H s + 7 0.529897 1 Li px 57 0.469427 4 H px + 65 -0.412632 5 Li s 6 -0.366045 1 Li s + + Vector 147 Occ=0.000000D+00 E= 3.819231D+00 + MO Center= 5.4D-01, -1.2D+00, -3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.504468 1 Li s 14 -1.141044 1 Li s + 54 -1.008144 4 H px 52 -0.888940 4 H s + 57 0.759179 4 H px 102 0.753215 6 Li s + 123 0.756126 7 Li s 7 0.680959 1 Li px + 65 0.625275 5 Li s 36 -0.616100 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.823929D+00 + MO Center= 3.3D-01, 2.6D+00, 3.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.628397 3 H px 46 -0.629942 3 H pz + 151 -0.594697 8 H px 153 0.596317 8 H pz + 47 -0.458984 3 H px 49 0.460229 3 H pz + 52 0.453569 4 H s 154 0.440021 8 H px + 156 -0.441317 8 H pz 32 -0.414933 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.836857D+00 + MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.942906 3 H py 152 -0.871893 8 H py + 48 -0.702498 3 H py 155 0.657451 8 H py + 98 0.600497 6 Li s 65 0.559146 5 Li s + 123 0.546850 7 Li s 10 -0.463719 1 Li s + 102 -0.384306 6 Li s 94 -0.365639 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.961043D+00 + MO Center= 3.3D-01, -1.3D+00, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.707298 6 Li s 56 0.856679 4 H pz + 34 0.750669 2 H px 59 -0.752736 4 H pz + 65 -0.691659 5 Li s 37 -0.657995 2 H px + 123 -0.574174 7 Li s 14 0.548675 1 Li s + 98 -0.507715 6 Li s 115 -0.436024 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.965633D+00 + MO Center= 1.1D-02, -1.2D+00, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.976269 7 Li s 65 -0.891763 5 Li s + 34 -0.881524 2 H px 37 0.791254 2 H px + 56 0.777417 4 H pz 59 -0.698779 4 H pz + 35 0.425811 2 H py 55 -0.388463 4 H py + 38 -0.377941 2 H py 58 0.344934 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.305197D+00 + MO Center= -1.6D-01, -5.3D-01, -1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.715949 5 Li s 123 2.687354 7 Li s + 94 2.492673 6 Li s 6 -1.923734 1 Li s + 60 -0.889882 5 Li s 118 -0.880928 7 Li s + 89 -0.827554 6 Li s 88 -0.702589 5 Li dzz + 141 -0.695243 7 Li dxx 83 -0.689597 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.333547D+00 + MO Center= -5.1D-01, 9.2D-02, -4.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.419356 5 Li s 123 -3.428362 7 Li s + 60 -1.135750 5 Li s 118 1.138092 7 Li s + 73 0.963055 5 Li s 131 -0.964267 7 Li s + 88 -0.913288 5 Li dzz 141 0.915723 7 Li dxx + 86 -0.906010 5 Li dyy 144 0.908249 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372436D+00 + MO Center= -4.0D-01, -8.8D-01, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.896459 1 Li s 123 1.836661 7 Li s + 65 1.812939 5 Li s 94 -1.678588 6 Li s + 14 1.188485 1 Li s 1 -1.033852 1 Li s + 2 0.831900 1 Li s 102 -0.826606 6 Li s + 27 -0.739165 1 Li dyy 89 0.737705 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.402641D+00 + MO Center= 9.5D-02, -1.4D+00, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.243946 1 Li s 94 3.080890 6 Li s + 89 -1.165439 6 Li s 1 -1.066718 1 Li s + 90 0.951439 6 Li s 24 -0.834570 1 Li dxx + 29 -0.833431 1 Li dzz 2 0.824395 1 Li s + 27 -0.828040 1 Li dyy 112 -0.820323 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.967288D+00 + MO Center= 3.4D-01, 3.0D+00, 3.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.700636 8 H s 41 1.682915 3 H s + 102 -1.327374 6 Li s 14 1.171955 1 Li s + 47 0.969679 3 H px 49 0.966593 3 H pz + 154 0.965864 8 H px 156 0.963076 8 H pz + 44 -0.835729 3 H px 46 -0.833104 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783050D+00 - MO Center= 1.5D+00, 1.6D-01, -2.4D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.783408D+00 + MO Center= 1.4D+00, 1.4D-01, -2.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586674 5 Li s 61 0.437157 5 Li s + 60 0.586869 5 Li s 61 0.437307 5 Li s + 65 0.078644 5 Li s 131 0.038433 7 Li s + 83 -0.033627 5 Li dxx 86 -0.032938 5 Li dyy + 88 -0.033093 5 Li dzz 73 -0.026577 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782989D+00 - MO Center= -2.4D+00, 1.4D-01, 1.5D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.783271D+00 + MO Center= -2.5D+00, 1.2D-01, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586668 7 Li s 119 0.437187 7 Li s + 118 0.586866 7 Li s 119 0.437315 7 Li s + 123 0.078607 7 Li s 73 0.039125 5 Li s + 146 -0.033668 7 Li dzz 141 -0.033046 7 Li dxx + 144 -0.032903 7 Li dyy 131 -0.027650 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763389D+00 + Vector 3 Occ=1.000000D+00 E=-1.765019D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587041 6 Li s 90 0.435206 6 Li s + 89 0.587149 6 Li s 90 0.435299 6 Li s + 94 0.086659 6 Li s 112 -0.040028 6 Li dxx + 117 -0.039946 6 Li dzz 115 -0.035827 6 Li dyy + 98 0.028081 6 Li s 14 -0.025172 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759606D+00 + Vector 4 Occ=1.000000D+00 E=-1.758036D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587123 1 Li s 2 0.433524 1 Li s + 1 0.587221 1 Li s 2 0.433559 1 Li s + 6 0.097506 1 Li s 10 0.046874 1 Li s + 24 -0.046069 1 Li dxx 29 -0.046106 1 Li dzz + 27 -0.042914 1 Li dyy 14 -0.035713 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.730946D-01 - MO Center= 3.1D-01, 3.0D+00, 3.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.727138D-01 + MO Center= 3.4D-01, 3.0D+00, 3.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247242 3 H s 148 0.243627 8 H s - 42 0.194965 3 H s 149 0.192949 8 H s - 40 0.182203 3 H s 147 0.181731 8 H s + 41 0.247291 3 H s 148 0.243803 8 H s + 42 0.195004 3 H s 149 0.191701 8 H s + 40 0.182414 3 H s 147 0.181937 8 H s + 14 -0.135208 1 Li s 73 0.079531 5 Li s + 131 0.079875 7 Li s 10 -0.052934 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.859548D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.856404D-01 + MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.280250 2 H s 52 0.279383 4 H s - 94 0.197884 6 Li s 6 0.189587 1 Li s - 31 0.167593 2 H s 51 0.166961 4 H s + 32 0.278319 2 H s 52 0.279678 4 H s + 94 0.200544 6 Li s 6 0.190488 1 Li s + 31 0.166954 2 H s 51 0.167577 4 H s + 98 0.130511 6 Li s 65 0.129206 5 Li s + 123 0.128651 7 Li s 33 -0.123671 2 H s - Vector 7 Occ=1.000000D+00 E=-2.581843D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.581817D-01 + MO Center= 1.4D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.306627 2 H s 52 -0.307660 4 H s - 31 0.188714 2 H s 51 -0.189192 4 H s - 65 -0.157385 5 Li s 123 0.156984 7 Li s + 32 0.306456 2 H s 52 -0.305659 4 H s + 31 0.189173 2 H s 51 -0.188599 4 H s + 65 -0.158303 5 Li s 123 0.158337 7 Li s + 30 0.125316 2 H s 50 -0.124912 4 H s + 61 0.058300 5 Li s 119 -0.058343 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.589309D-01 - MO Center= -7.7D-01, 6.9D-01, -7.5D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.592736D-01 + MO Center= -7.3D-01, 6.5D-01, -9.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.420095 5 Li s 123 0.420906 7 Li s - 127 0.396177 7 Li s 69 0.394012 5 Li s - 14 0.255124 1 Li s 102 -0.229956 6 Li s - 98 -0.189080 6 Li s 68 -0.163986 5 Li pz - 124 -0.164031 7 Li px + 65 0.433587 5 Li s 123 0.415681 7 Li s + 69 0.396266 5 Li s 127 0.378240 7 Li s + 14 0.269299 1 Li s 102 -0.235688 6 Li s + 98 -0.187950 6 Li s 68 -0.170899 5 Li pz + 124 -0.163253 7 Li px 10 0.137030 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.560112D-01 - MO Center= -6.0D-01, 8.3D-01, -6.0D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.561052D-01 + MO Center= -7.7D-01, 7.9D-01, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.443387 5 Li s 127 -0.443506 7 Li s - 65 0.414479 5 Li s 123 -0.412963 7 Li s - 73 0.352505 5 Li s 131 -0.353117 7 Li s - 68 -0.175129 5 Li pz 124 0.174199 7 Li px - 53 -0.158865 4 H s 33 0.157831 2 H s + 127 -0.441741 7 Li s 123 -0.427910 7 Li s + 69 0.425213 5 Li s 65 0.410744 5 Li s + 73 0.351839 5 Li s 131 -0.352968 7 Li s + 124 0.181329 7 Li px 68 -0.174735 5 Li pz + 33 0.164631 2 H s 53 -0.160383 4 H s - Vector 10 Occ=0.000000D+00 E=-1.420898D-01 - MO Center= 1.3D+00, -1.2D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.421217D-01 + MO Center= 1.5D+00, -1.2D+00, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.678258 6 Li s 102 0.489168 6 Li s - 6 -0.261424 1 Li s 14 -0.257791 1 Li s - 94 0.248850 6 Li s 33 -0.177362 2 H s - 53 -0.176986 4 H s 43 -0.156323 3 H s + 98 0.682669 6 Li s 102 0.461843 6 Li s + 94 0.261447 6 Li s 6 -0.249019 1 Li s + 53 -0.183906 4 H s 33 -0.182970 2 H s + 14 -0.180798 1 Li s 43 -0.153235 3 H s + 99 0.134696 6 Li px 101 0.131368 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.314056D-01 - MO Center= -5.1D-01, -2.4D+00, -5.1D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.308468D-01 + MO Center= -5.9D-01, -2.4D+00, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.808345 1 Li s 98 0.489734 6 Li s - 10 0.432945 1 Li s 33 -0.373076 2 H s - 53 -0.372632 4 H s 73 -0.288468 5 Li s - 131 -0.287292 7 Li s 6 0.245452 1 Li s - 12 -0.197000 1 Li py + 14 0.850168 1 Li s 98 0.454570 6 Li s + 10 0.436578 1 Li s 33 -0.362878 2 H s + 53 -0.364199 4 H s 73 -0.289888 5 Li s + 131 -0.291187 7 Li s 6 0.246306 1 Li s + 12 -0.203248 1 Li py 102 -0.161657 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.108380D-01 - MO Center= -2.0D-01, -7.2D-01, -2.1D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.111402D-01 + MO Center= -2.5D-01, -6.8D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.056810 1 Li s 102 -0.579420 6 Li s - 100 -0.311798 6 Li py 98 -0.255625 6 Li s - 70 0.246770 5 Li px 130 0.247894 7 Li pz - 73 -0.196717 5 Li s 131 -0.191520 7 Li s - 71 -0.190192 5 Li py 129 -0.190962 7 Li py + 14 1.096153 1 Li s 102 -0.543148 6 Li s + 100 -0.288878 6 Li py 70 0.256380 5 Li px + 130 0.254823 7 Li pz 98 -0.247450 6 Li s + 73 -0.229559 5 Li s 131 -0.223501 7 Li s + 71 -0.193807 5 Li py 129 -0.191900 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.073510D-01 - MO Center= -1.3D-01, -1.3D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.072731D-01 + MO Center= -1.4D-01, -1.2D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.013276 5 Li s 131 -1.011765 7 Li s - 33 0.500449 2 H s 53 -0.498667 4 H s - 128 -0.385991 7 Li px 72 0.381670 5 Li pz - 69 0.322188 5 Li s 127 -0.323463 7 Li s - 17 0.297549 1 Li pz 15 -0.292597 1 Li px + 73 1.100001 5 Li s 131 -1.103558 7 Li s + 33 0.496968 2 H s 53 -0.497826 4 H s + 72 0.376484 5 Li pz 128 -0.377032 7 Li px + 17 0.331814 1 Li pz 15 -0.325475 1 Li px + 69 0.314170 5 Li s 127 -0.314415 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.012740D-01 - MO Center= 5.7D-01, -8.4D-02, 5.4D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.008459D-01 + MO Center= 6.2D-01, -1.3D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.960463 6 Li s 14 -1.361216 1 Li s - 43 -1.037169 3 H s 150 0.964467 8 H s - 100 0.606792 6 Li py 10 0.457738 1 Li s - 53 -0.359387 4 H s 33 -0.351574 2 H s - 104 0.348229 6 Li py 103 -0.316371 6 Li px + 102 2.014889 6 Li s 14 -1.418714 1 Li s + 43 -1.031888 3 H s 150 0.954069 8 H s + 100 0.638893 6 Li py 10 0.412166 1 Li s + 104 0.339229 6 Li py 53 -0.330789 4 H s + 103 -0.322676 6 Li px 33 -0.319832 2 H s - Vector 15 Occ=0.000000D+00 E=-9.737682D-02 - MO Center= 4.6D-02, -1.0D+00, 5.3D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.736411D-02 + MO Center= 8.9D-04, -1.0D+00, 3.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.538117 2 H s 53 -0.533494 4 H s - 129 0.466042 7 Li py 131 -0.467165 7 Li s - 71 -0.461938 5 Li py 73 0.463689 5 Li s - 101 -0.381805 6 Li pz 99 0.378039 6 Li px - 130 -0.279085 7 Li pz 70 0.276721 5 Li px + 33 0.534455 2 H s 53 -0.525970 4 H s + 73 0.497346 5 Li s 131 -0.491974 7 Li s + 129 0.461424 7 Li py 71 -0.458435 5 Li py + 101 -0.378153 6 Li pz 99 0.376092 6 Li px + 130 -0.283680 7 Li pz 70 0.278529 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.961313D-02 - MO Center= -1.8D-01, 1.3D-01, -1.7D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.943672D-02 + MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.406553 1 Li s 102 -1.242936 6 Li s - 129 -0.462395 7 Li py 71 -0.459746 5 Li py - 150 -0.405312 8 H s 10 -0.394972 1 Li s - 12 0.368758 1 Li py 100 0.313836 6 Li py - 103 0.302164 6 Li px 105 0.296903 6 Li pz + 14 1.425469 1 Li s 102 -1.372365 6 Li s + 129 -0.444940 7 Li py 71 -0.440782 5 Li py + 12 0.407829 1 Li py 150 -0.390835 8 H s + 10 -0.364229 1 Li s 98 0.327636 6 Li s + 103 0.325566 6 Li px 105 0.320734 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.370374D-02 - MO Center= 2.7D-01, 2.5D+00, 2.9D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.319127D-02 + MO Center= 5.1D-01, -9.8D-01, 3.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.647149 1 Li s 73 -4.101614 5 Li s - 131 -4.121787 7 Li s 102 -2.347374 6 Li s - 16 1.042247 1 Li py 10 0.872347 1 Li s - 134 0.847649 7 Li pz 74 0.832084 5 Li px - 150 -0.760445 8 H s 15 0.725984 1 Li px + 73 1.291286 5 Li s 33 1.044105 2 H s + 53 -0.996266 4 H s 131 -0.864601 7 Li s + 99 0.826748 6 Li px 101 -0.827298 6 Li pz + 70 -0.478833 5 Li px 130 0.466842 7 Li pz + 74 -0.432030 5 Li px 14 -0.421820 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.310735D-02 - MO Center= 4.5D-01, -9.8D-01, 3.8D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.314393D-02 + MO Center= 2.8D-01, 2.4D+00, 3.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.105773 5 Li s 33 1.003334 2 H s - 53 -1.002352 4 H s 131 -0.984663 7 Li s - 99 0.805173 6 Li px 101 -0.807150 6 Li pz - 130 0.474129 7 Li pz 70 -0.462001 5 Li px - 76 0.407906 5 Li pz 74 -0.398045 5 Li px + 14 9.499446 1 Li s 131 -3.623083 7 Li s + 73 -3.550379 5 Li s 102 -3.098810 6 Li s + 16 1.099472 1 Li py 150 -1.026475 8 H s + 134 0.826801 7 Li pz 74 0.788131 5 Li px + 15 0.678708 1 Li px 17 0.666602 1 Li pz - Vector 19 Occ=0.000000D+00 E=-7.216976D-02 - MO Center= 3.8D-01, -2.9D-01, 4.1D-01, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.241401D-02 + MO Center= 3.1D-01, -3.6D-01, 3.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.220569 6 Li s 131 -1.952317 7 Li s - 73 -1.899690 5 Li s 150 1.688160 8 H s - 43 -1.493506 3 H s 98 1.206479 6 Li s - 10 0.932997 1 Li s 69 -0.865496 5 Li s - 127 -0.866273 7 Li s 104 0.800370 6 Li py + 131 2.584578 7 Li s 73 2.537475 5 Li s + 102 -2.343157 6 Li s 14 -1.903647 1 Li s + 150 -1.474566 8 H s 43 1.418379 3 H s + 10 -1.232426 1 Li s 98 -1.174165 6 Li s + 69 0.819293 5 Li s 127 0.811070 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.538085D-02 - MO Center= 4.5D-01, -1.0D+00, 4.3D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.504852D-02 + MO Center= 4.5D-01, -8.4D-01, 4.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.588550 6 Li s 73 -3.165403 5 Li s - 131 -3.164187 7 Li s 14 -2.678920 1 Li s - 43 -1.714803 3 H s 103 -1.348878 6 Li px - 105 -1.334881 6 Li pz 150 1.330057 8 H s - 98 1.171395 6 Li s 10 -1.092229 1 Li s + 102 9.920911 6 Li s 73 -3.444506 5 Li s + 131 -3.440044 7 Li s 14 -2.508760 1 Li s + 43 -1.790532 3 H s 103 -1.410320 6 Li px + 150 1.408966 8 H s 105 -1.401611 6 Li pz + 98 1.114735 6 Li s 33 -1.008403 2 H s - Vector 21 Occ=0.000000D+00 E=-6.249068D-02 - MO Center= -9.0D-01, -2.6D+00, -9.0D-01, r^2= 3.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.210740D-02 + MO Center= -9.1D-01, -2.7D+00, -9.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.984159 6 Li s 14 -1.893729 1 Li s - 10 1.592806 1 Li s 98 -1.020712 6 Li s - 73 -1.005680 5 Li s 131 -0.953815 7 Li s - 15 -0.830323 1 Li px 33 0.798239 2 H s - 53 0.797741 4 H s 17 -0.792973 1 Li pz + 102 3.087452 6 Li s 14 -2.609712 1 Li s + 10 1.691301 1 Li s 98 -1.007323 6 Li s + 15 -0.950324 1 Li px 17 -0.903709 1 Li pz + 33 0.843638 2 H s 53 0.846239 4 H s + 73 -0.739560 5 Li s 100 -0.685792 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.129801D-02 - MO Center= 5.6D-01, 9.8D-02, 5.8D-01, r^2= 3.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.126465D-02 + MO Center= 4.8D-01, 9.3D-02, 5.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.692962 7 Li s 73 2.614904 5 Li s - 103 -1.356862 6 Li px 105 1.351790 6 Li pz - 132 -1.121464 7 Li px 76 1.104427 5 Li pz - 101 1.038816 6 Li pz 99 -1.023878 6 Li px - 17 -0.928419 1 Li pz 15 0.889257 1 Li px + 131 -2.890491 7 Li s 73 2.759603 5 Li s + 103 -1.317150 6 Li px 105 1.308693 6 Li pz + 132 -1.154969 7 Li px 76 1.129388 5 Li pz + 101 1.026222 6 Li pz 99 -1.004550 6 Li px + 17 -0.866557 1 Li pz 13 -0.838266 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.471485D-02 - MO Center= 2.1D+00, -3.8D-01, 2.1D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.383868D-02 + MO Center= 2.2D+00, -3.9D-01, 2.1D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.345454 1 Li s 102 -8.231209 6 Li s - 73 -3.730955 5 Li s 131 -3.700230 7 Li s - 10 3.378132 1 Li s 103 2.050902 6 Li px - 105 2.020011 6 Li pz 15 1.982961 1 Li px - 17 1.948699 1 Li pz 98 -1.810631 6 Li s + 14 16.233592 1 Li s 102 -8.529728 6 Li s + 10 3.583609 1 Li s 73 -3.531420 5 Li s + 131 -3.501500 7 Li s 103 2.087431 6 Li px + 105 2.040761 6 Li pz 98 -1.994121 6 Li s + 15 1.898716 1 Li px 17 1.884401 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.253347D-02 - MO Center= -6.7D-01, 1.5D+00, -1.8D+00, r^2= 5.3D+01 + Vector 24 Occ=0.000000D+00 E=-5.221527D-02 + MO Center= -9.1D-03, 5.5D-01, -2.0D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.912021 5 Li pz 15 0.810341 1 Li px - 132 -0.752090 7 Li px 72 0.733334 5 Li pz - 128 -0.686718 7 Li px 105 0.672546 6 Li pz - 17 -0.645052 1 Li pz 33 0.610073 2 H s - 69 0.600427 5 Li s 11 0.566035 1 Li px + 102 6.046298 6 Li s 131 -2.945246 7 Li s + 73 -2.814065 5 Li s 98 2.219119 6 Li s + 43 -1.205319 3 H s 15 -1.095956 1 Li px + 105 -1.050807 6 Li pz 16 0.987728 1 Li py + 74 0.964394 5 Li px 134 0.964350 7 Li pz - Vector 25 Occ=0.000000D+00 E=-5.240739D-02 - MO Center= -1.6D+00, 6.2D-01, -4.1D-01, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.201685D-02 + MO Center= -2.3D+00, 1.5D+00, -2.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.138816 6 Li s 131 -3.148708 7 Li s - 73 -3.092089 5 Li s 98 2.101688 6 Li s - 43 -1.209271 3 H s 134 1.059601 7 Li pz - 103 -1.043544 6 Li px 74 1.026791 5 Li px - 16 0.999171 1 Li py 17 -0.982965 1 Li pz + 102 1.038987 6 Li s 17 -0.909681 1 Li pz + 73 -0.862321 5 Li s 132 -0.865194 7 Li px + 128 -0.764217 7 Li px 53 -0.694663 4 H s + 127 -0.685409 7 Li s 72 0.653570 5 Li pz + 103 -0.615522 6 Li px 15 0.579489 1 Li px - Vector 26 Occ=0.000000D+00 E=-4.760728D-02 - MO Center= -5.2D-01, -2.3D+00, -4.9D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.693825D-02 + MO Center= -8.0D-01, -2.0D+00, -7.6D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.624342 1 Li s 102 -3.356850 6 Li s - 73 -1.638073 5 Li s 131 -1.545639 7 Li s - 15 1.532744 1 Li px 17 1.468178 1 Li pz - 10 1.166188 1 Li s 16 1.089776 1 Li py - 33 -1.031690 2 H s 53 -1.021886 4 H s + 14 6.104420 1 Li s 102 -4.865305 6 Li s + 10 1.586730 1 Li s 15 1.528223 1 Li px + 17 1.432848 1 Li pz 33 -1.016943 2 H s + 53 -1.007966 4 H s 150 -0.838535 8 H s + 11 0.821173 1 Li px 16 0.816021 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.675959D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.641223D-02 + MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.393426 7 Li s 73 4.350570 5 Li s - 17 2.328084 1 Li pz 15 -2.245204 1 Li px - 76 0.703262 5 Li pz 132 -0.706122 7 Li px - 127 -0.597599 7 Li s 69 0.579031 5 Li s - 53 -0.399629 4 H s 105 -0.393167 6 Li pz + 131 -4.832526 7 Li s 73 4.784534 5 Li s + 17 2.560263 1 Li pz 15 -2.462474 1 Li px + 76 0.713328 5 Li pz 132 -0.711102 7 Li px + 127 -0.674545 7 Li s 69 0.647694 5 Li s + 13 0.466782 1 Li pz 11 -0.428271 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.270102D-02 - MO Center= -4.1D-01, -8.6D-01, -4.2D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.157913D-02 + MO Center= -1.2D-01, -9.9D-01, -1.4D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.648882 6 Li s 73 -7.567930 5 Li s - 131 -7.599170 7 Li s 14 4.138593 1 Li s - 16 2.780432 1 Li py 104 2.267654 6 Li py - 10 -2.167353 1 Li s 103 -1.685497 6 Li px - 105 -1.644586 6 Li pz 76 -1.249216 5 Li pz + 102 9.536332 6 Li s 131 -6.916159 7 Li s + 73 -6.747649 5 Li s 14 4.720353 1 Li s + 16 2.761332 1 Li py 10 -2.214522 1 Li s + 104 2.098248 6 Li py 103 -1.461972 6 Li px + 105 -1.411209 6 Li pz 132 -1.096420 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.068139D-02 - MO Center= 4.9D-01, -1.6D+00, 4.5D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-3.996536D-02 + MO Center= 4.6D-01, -1.5D+00, 4.2D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.560298 7 Li s 73 2.537403 5 Li s - 76 1.166654 5 Li pz 132 -1.153476 7 Li px - 134 0.955947 7 Li pz 74 -0.945407 5 Li px - 103 -0.898938 6 Li px 105 0.895792 6 Li pz - 133 -0.894154 7 Li py 75 0.888090 5 Li py + 131 -1.381610 7 Li s 73 1.322057 5 Li s + 75 1.073749 5 Li py 133 -1.053681 7 Li py + 15 1.036867 1 Li px 76 1.036356 5 Li pz + 132 -1.037344 7 Li px 17 -1.030876 1 Li pz + 105 0.839734 6 Li pz 103 -0.828225 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.965681D-02 - MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.863342D-02 + MO Center= -1.8D+00, -1.5D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.058707 1 Li s 73 -8.410456 5 Li s - 131 -8.325947 7 Li s 102 8.065623 6 Li s - 16 2.972405 1 Li py 76 -2.009403 5 Li pz - 132 -1.993770 7 Li px 98 1.527055 6 Li s - 15 1.477689 1 Li px 17 1.441187 1 Li pz + 14 10.722539 1 Li s 73 -8.985196 5 Li s + 131 -9.019446 7 Li s 102 7.738007 6 Li s + 16 3.249499 1 Li py 76 -2.091346 5 Li pz + 132 -2.077746 7 Li px 17 1.549586 1 Li pz + 15 1.530144 1 Li px 98 1.424305 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.496712D-02 - MO Center= -2.1D-01, -1.5D+00, -9.8D-02, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.462707D-02 + MO Center= -1.7D-01, -1.6D+00, -1.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.414530 7 Li s 73 24.312860 5 Li s - 17 7.621127 1 Li pz 15 -7.423790 1 Li px - 133 4.135099 7 Li py 75 -3.991005 5 Li py - 134 3.758904 7 Li pz 127 -3.700430 7 Li s - 69 3.656017 5 Li s 74 -3.536761 5 Li px + 131 -24.466040 7 Li s 73 24.290399 5 Li s + 17 7.595176 1 Li pz 15 -7.474079 1 Li px + 75 -3.882618 5 Li py 133 3.889712 7 Li py + 69 3.856405 5 Li s 127 -3.861214 7 Li s + 134 3.589314 7 Li pz 74 -3.507858 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.459015D-02 - MO Center= 5.3D-01, -7.1D-01, 4.0D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.305528D-02 + MO Center= 5.4D-01, -7.5D-01, 5.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.693687 1 Li s 73 -20.938616 5 Li s - 131 -19.629278 7 Li s 102 11.631196 6 Li s - 76 -3.463478 5 Li pz 75 3.300416 5 Li py - 132 -3.292101 7 Li px 74 3.210406 5 Li px - 134 3.092181 7 Li pz 133 3.051749 7 Li py + 14 32.402508 1 Li s 73 -20.789264 5 Li s + 131 -20.570526 7 Li s 102 9.763965 6 Li s + 76 -3.508828 5 Li pz 132 -3.441797 7 Li px + 134 3.232824 7 Li pz 74 3.192957 5 Li px + 75 3.139974 5 Li py 133 3.073511 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.778752D-02 - MO Center= -7.3D-01, -8.0D-01, -7.5D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.732919D-02 + MO Center= -8.2D-01, -7.7D-01, -8.3D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.690021 1 Li s 102 -11.112002 6 Li s - 16 4.484985 1 Li py 131 -4.146382 7 Li s - 73 -4.007367 5 Li s 104 -3.463409 6 Li py - 74 2.859096 5 Li px 134 2.829339 7 Li pz - 76 1.891770 5 Li pz 132 1.898623 7 Li px + 14 20.515424 1 Li s 102 -11.356593 6 Li s + 16 4.437767 1 Li py 131 -4.397822 7 Li s + 73 -4.301823 5 Li s 104 -3.323880 6 Li py + 74 2.850920 5 Li px 134 2.805711 7 Li pz + 132 1.805281 7 Li px 76 1.792702 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.625229D-02 - MO Center= 6.0D-01, -7.7D-01, 5.8D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.548505D-02 + MO Center= 5.0D-01, -7.4D-01, 5.1D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.304819 6 Li pz 103 4.243488 6 Li px - 74 -3.184448 5 Li px 134 3.183071 7 Li pz - 17 2.525680 1 Li pz 15 -2.504801 1 Li px - 101 1.168722 6 Li pz 99 -1.157119 6 Li px - 132 1.158448 7 Li px 76 -1.073938 5 Li pz + 105 -4.374198 6 Li pz 103 4.292745 6 Li px + 74 -2.938393 5 Li px 134 2.949015 7 Li pz + 15 -2.205413 1 Li px 17 2.213379 1 Li pz + 132 1.401496 7 Li px 76 -1.323941 5 Li pz + 101 1.050258 6 Li pz 99 -1.037436 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.510296D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.369292D-02 + MO Center= 1.4D+00, -1.7D+00, 1.4D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.091425 1 Li s 102 -45.160016 6 Li s - 103 8.339905 6 Li px 105 8.193179 6 Li pz - 15 7.895028 1 Li px 17 7.819398 1 Li pz - 10 -3.433630 1 Li s 73 -3.430524 5 Li s - 131 -3.403644 7 Li s 16 1.802261 1 Li py + 14 52.744395 1 Li s 102 -47.074155 6 Li s + 103 8.697040 6 Li px 105 8.509532 6 Li pz + 15 8.064748 1 Li px 17 7.947773 1 Li pz + 10 -3.070416 1 Li s 73 -2.915904 5 Li s + 131 -2.677828 7 Li s 16 1.757874 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.300838D-02 - MO Center= -1.3D+00, 1.1D+00, -1.3D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.183879D-02 + MO Center= -1.3D+00, 8.7D-01, -1.3D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.065600 5 Li s 131 -15.984572 7 Li s - 76 5.013179 5 Li pz 132 -4.990613 7 Li px - 105 2.917272 6 Li pz 103 -2.788245 6 Li px - 33 -2.342791 2 H s 53 2.306357 4 H s - 75 -2.128024 5 Li py 134 2.122585 7 Li pz + 73 15.070266 5 Li s 131 -15.006113 7 Li s + 76 4.911047 5 Li pz 132 -4.875735 7 Li px + 105 2.675348 6 Li pz 103 -2.476135 6 Li px + 33 -2.278857 2 H s 53 2.220853 4 H s + 134 2.043440 7 Li pz 74 -1.978945 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.022997D-02 - MO Center= -1.4D+00, -1.9D-01, -1.2D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.921123D-02 + MO Center= -1.1D+00, -1.7D-01, -1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.725632 1 Li s 102 -14.026638 6 Li s - 73 -5.272624 5 Li s 15 4.851060 1 Li px - 10 4.757713 1 Li s 17 4.340545 1 Li pz - 127 -4.327741 7 Li s 131 -4.158559 7 Li s - 69 -4.089710 5 Li s 12 2.591021 1 Li py + 14 24.309140 1 Li s 102 -14.198833 6 Li s + 10 5.587475 1 Li s 131 -5.396339 7 Li s + 17 4.768441 1 Li pz 73 -4.475933 5 Li s + 15 4.439404 1 Li px 69 -4.371759 5 Li s + 127 -4.215335 7 Li s 12 2.729290 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.007445D-02 - MO Center= -2.2D-01, 8.9D-01, -3.9D-01, r^2= 7.2D+01 + Vector 38 Occ=0.000000D+00 E=-1.880488D-02 + MO Center= -4.0D-01, 1.2D+00, -2.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.364575 7 Li s 73 20.114860 5 Li s - 17 8.726907 1 Li pz 15 -8.353306 1 Li px - 69 -4.214496 5 Li s 75 -4.087110 5 Li py - 133 4.058231 7 Li py 127 3.984424 7 Li s - 134 3.945090 7 Li pz 74 -3.925107 5 Li px + 73 22.618784 5 Li s 131 -22.570558 7 Li s + 15 -9.278826 1 Li px 17 9.266086 1 Li pz + 75 -4.416558 5 Li py 133 4.400352 7 Li py + 134 4.270366 7 Li pz 74 -4.181160 5 Li px + 127 4.061194 7 Li s 69 -3.865203 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.839986D-02 - MO Center= 1.7D-01, 2.9D-02, 2.0D-01, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.730839D-02 + MO Center= -9.9D-02, 2.4D-01, -7.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.973436 1 Li s 131 -16.538527 7 Li s - 73 -16.373574 5 Li s 98 -6.384314 6 Li s - 16 5.192124 1 Li py 102 5.105669 6 Li s - 33 3.858228 2 H s 53 3.877142 4 H s - 134 3.325935 7 Li pz 74 3.252489 5 Li px + 14 29.755911 1 Li s 131 -16.100558 7 Li s + 73 -16.019195 5 Li s 98 -5.921300 6 Li s + 16 5.136151 1 Li py 33 3.878043 2 H s + 53 3.895312 4 H s 134 3.204054 7 Li pz + 74 3.163090 5 Li px 15 2.655605 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.490576D-02 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 4.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.438017D-02 + MO Center= 1.0D-01, -1.2D+00, 9.3D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.232371 1 Li s 102 -28.968380 6 Li s - 10 8.718601 1 Li s 131 -6.488120 7 Li s - 73 -6.409534 5 Li s 98 -5.828239 6 Li s - 103 4.446985 6 Li px 105 4.381127 6 Li pz - 15 4.011444 1 Li px 17 3.994931 1 Li pz + 14 40.477822 1 Li s 102 -25.642097 6 Li s + 10 8.362286 1 Li s 73 -7.759480 5 Li s + 131 -7.710190 7 Li s 98 -5.949924 6 Li s + 16 4.460520 1 Li py 103 3.877720 6 Li px + 105 3.803509 6 Li pz 15 3.373821 1 Li px - Vector 41 Occ=0.000000D+00 E=-8.883824D-03 - MO Center= -6.1D-01, -8.0D-02, -6.0D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-9.168946D-03 + MO Center= -6.7D-01, -1.7D-02, -6.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.998287 6 Li s 14 -19.117182 1 Li s - 73 -6.438265 5 Li s 131 -6.352413 7 Li s - 98 5.886134 6 Li s 103 -4.613975 6 Li px - 105 -4.542861 6 Li pz 15 -3.831320 1 Li px - 17 -3.793231 1 Li pz 43 3.291269 3 H s + 102 32.084762 6 Li s 14 -18.068064 1 Li s + 73 -7.466365 5 Li s 131 -7.389184 7 Li s + 98 5.945943 6 Li s 103 -4.820061 6 Li px + 105 -4.755075 6 Li pz 15 -3.790677 1 Li px + 17 -3.738603 1 Li pz 43 3.445819 3 H s - Vector 42 Occ=0.000000D+00 E=-2.551369D-04 - MO Center= -3.2D-01, 4.9D-01, -3.1D-01, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 5.260711D-04 + MO Center= -3.0D-01, 2.3D-01, -3.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.096796 1 Li s 73 -11.293423 5 Li s - 131 -11.262903 7 Li s 10 5.920771 1 Li s - 69 -3.488936 5 Li s 127 -3.483104 7 Li s - 16 3.111763 1 Li py 134 2.186384 7 Li pz - 74 2.160450 5 Li px 11 1.912873 1 Li px + 14 21.673703 1 Li s 73 -11.001370 5 Li s + 131 -10.857649 7 Li s 10 6.193460 1 Li s + 69 -3.548556 5 Li s 127 -3.552315 7 Li s + 16 3.228169 1 Li py 74 2.086139 5 Li px + 134 2.093894 7 Li pz 11 1.952841 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.853446D-03 - MO Center= -6.4D-01, -1.6D+00, -6.4D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 3.400431D-03 + MO Center= -6.2D-01, -1.7D+00, -6.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.943223 7 Li s 73 10.880198 5 Li s - 17 4.638243 1 Li pz 15 -4.560670 1 Li px - 134 1.421220 7 Li pz 74 -1.391348 5 Li px - 75 -1.304068 5 Li py 133 1.300723 7 Li py - 33 -1.190484 2 H s 53 1.189107 4 H s + 131 -11.735109 7 Li s 73 11.379989 5 Li s + 17 5.082668 1 Li pz 15 -4.942908 1 Li px + 134 1.510516 7 Li pz 74 -1.422792 5 Li px + 133 1.420500 7 Li py 75 -1.394558 5 Li py + 53 1.250903 4 H s 33 -1.234242 2 H s - Vector 44 Occ=0.000000D+00 E= 6.586434D-03 - MO Center= -8.1D-01, 7.7D-01, -8.0D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 7.099237D-03 + MO Center= -8.1D-01, 7.4D-01, -8.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.088417 1 Li s 73 -10.770544 5 Li s - 131 -10.689940 7 Li s 102 -9.860303 6 Li s - 15 4.108942 1 Li px 10 4.083066 1 Li s - 17 4.048101 1 Li pz 127 -3.921775 7 Li s - 69 -3.897447 5 Li s 16 3.028898 1 Li py + 14 33.553231 1 Li s 102 -10.707854 6 Li s + 131 -10.538584 7 Li s 73 -10.267295 5 Li s + 10 5.401660 1 Li s 69 -4.570748 5 Li s + 127 -4.569715 7 Li s 15 3.985880 1 Li px + 17 3.990537 1 Li pz 98 -3.470582 6 Li s - Vector 45 Occ=0.000000D+00 E= 7.649938D-03 - MO Center= -4.3D-01, -1.2D+00, -4.4D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 8.216698D-03 + MO Center= -5.0D-01, -1.2D+00, -4.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.632898 5 Li s 131 -13.591351 7 Li s - 33 -5.221914 2 H s 53 5.217703 4 H s - 17 3.582800 1 Li pz 15 -3.531876 1 Li px - 75 -2.355065 5 Li py 133 2.333341 7 Li py - 134 1.637827 7 Li pz 74 -1.611222 5 Li px + 73 13.778093 5 Li s 131 -13.746785 7 Li s + 33 -5.070852 2 H s 53 5.048342 4 H s + 17 3.800952 1 Li pz 15 -3.751062 1 Li px + 75 -2.404017 5 Li py 133 2.397712 7 Li py + 134 1.615449 7 Li pz 74 -1.594860 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.080444D-03 - MO Center= 1.1D-03, -2.4D-01, -1.1D-02, r^2= 4.7D+01 + Vector 46 Occ=0.000000D+00 E= 9.286820D-03 + MO Center= 5.0D-02, -1.7D-01, 1.9D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.933786 1 Li s 73 -8.325960 5 Li s - 131 -8.176867 7 Li s 10 -6.645044 1 Li s - 102 6.020226 6 Li s 69 4.384185 5 Li s - 127 4.365455 7 Li s 98 3.434703 6 Li s - 76 -2.198767 5 Li pz 132 -2.160867 7 Li px + 14 15.307086 1 Li s 73 -10.176741 5 Li s + 131 -9.646694 7 Li s 10 -5.849357 1 Li s + 69 3.805514 5 Li s 127 3.765160 7 Li s + 102 3.293929 6 Li s 98 2.853045 6 Li s + 76 -2.514056 5 Li pz 132 -2.429620 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.406250D-02 - MO Center= -5.0D-01, 3.8D-01, -5.2D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.442480D-02 + MO Center= -5.1D-01, 2.7D-01, -5.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.270599 7 Li s 73 11.065785 5 Li s - 127 2.527440 7 Li s 69 -2.489229 5 Li s - 134 2.279513 7 Li pz 76 2.238635 5 Li pz - 132 -2.249009 7 Li px 74 -2.220587 5 Li px - 33 -2.036330 2 H s 53 2.031000 4 H s + 131 -11.038638 7 Li s 73 10.678173 5 Li s + 127 2.401582 7 Li s 69 -2.377295 5 Li s + 53 2.284183 4 H s 33 -2.245658 2 H s + 132 -2.254507 7 Li px 76 2.211042 5 Li pz + 134 2.206640 7 Li pz 74 -2.137452 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.817189D-02 - MO Center= 3.7D-01, -1.2D+00, 3.5D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.858889D-02 + MO Center= 3.5D-01, -1.2D+00, 3.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.322052 6 Li s 73 -9.864964 5 Li s - 131 -9.884914 7 Li s 98 -8.561662 6 Li s - 103 -2.833818 6 Li px 33 2.807780 2 H s - 53 2.798136 4 H s 105 -2.771993 6 Li pz - 76 -2.521641 5 Li pz 132 -2.523245 7 Li px + 102 19.472310 6 Li s 131 -9.967946 7 Li s + 73 -9.843842 5 Li s 98 -8.833108 6 Li s + 33 2.830454 2 H s 53 2.793628 4 H s + 103 -2.802006 6 Li px 105 -2.743618 6 Li pz + 76 -2.523705 5 Li pz 132 -2.529155 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.311910D-02 - MO Center= -7.6D-01, -1.2D+00, -7.5D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.343293D-02 + MO Center= -7.5D-01, -1.1D+00, -7.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.534696 6 Li s 73 -10.521073 5 Li s - 131 -10.524505 7 Li s 98 -9.426483 6 Li s - 14 7.957266 1 Li s 10 4.769814 1 Li s - 33 2.780445 2 H s 53 2.751102 4 H s - 103 -2.462337 6 Li px 105 -2.410039 6 Li pz + 102 14.484865 6 Li s 73 -9.424254 5 Li s + 131 -9.150219 7 Li s 98 -8.979247 6 Li s + 10 4.871502 1 Li s 14 4.356135 1 Li s + 103 -2.641472 6 Li px 105 -2.604804 6 Li pz + 53 2.552027 4 H s 33 2.510038 2 H s - Vector 50 Occ=0.000000D+00 E= 2.601525D-02 - MO Center= -4.1D-01, -5.8D-01, -4.0D-01, r^2= 4.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.600297D-02 + MO Center= -5.1D-01, -5.2D-01, -4.5D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.792840 5 Li s 131 -25.911347 7 Li s - 17 6.805354 1 Li pz 15 -6.657426 1 Li px - 75 -3.833558 5 Li py 134 3.852029 7 Li pz - 133 3.809676 7 Li py 74 -3.761755 5 Li px - 33 3.312968 2 H s 53 -3.287551 4 H s + 131 -26.364826 7 Li s 73 26.191107 5 Li s + 17 7.147369 1 Li pz 15 -7.061459 1 Li px + 134 3.916134 7 Li pz 74 -3.814277 5 Li px + 75 -3.810102 5 Li py 133 3.805493 7 Li py + 33 3.337604 2 H s 53 -3.316182 4 H s - Vector 51 Occ=0.000000D+00 E= 3.001860D-02 - MO Center= 1.6D-01, -4.4D-01, 1.4D-01, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 2.949412D-02 + MO Center= 1.4D-01, -4.5D-01, 1.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.995998 5 Li s 131 -6.675540 7 Li s - 103 -2.861417 6 Li px 127 2.828702 7 Li s - 69 -2.779528 5 Li s 105 2.792042 6 Li pz - 76 2.108347 5 Li pz 132 -2.090657 7 Li px - 101 -1.887735 6 Li pz 99 1.823606 6 Li px + 73 8.276179 5 Li s 131 -8.114413 7 Li s + 105 2.941718 6 Li pz 103 -2.924044 6 Li px + 69 -2.889737 5 Li s 127 2.887206 7 Li s + 76 2.291735 5 Li pz 132 -2.284978 7 Li px + 101 -1.868118 6 Li pz 99 1.803669 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.110561D-02 - MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.112604D-02 + MO Center= -1.6D-01, -1.3D+00, -1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.900763 1 Li s 102 -18.259938 6 Li s - 73 -9.403990 5 Li s 131 -9.443434 7 Li s - 15 4.305894 1 Li px 53 4.288869 4 H s - 17 4.208993 1 Li pz 33 4.229788 2 H s - 105 3.157729 6 Li pz 103 3.124400 6 Li px + 14 38.666069 1 Li s 102 -18.219927 6 Li s + 73 -9.855153 5 Li s 131 -9.826039 7 Li s + 33 4.469420 2 H s 53 4.473841 4 H s + 15 4.118551 1 Li px 17 4.049308 1 Li pz + 103 3.114532 6 Li px 105 3.090754 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.751575D-02 - MO Center= 1.5D-01, -5.0D-01, 1.5D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.704557D-02 + MO Center= 1.5D-01, -4.9D-01, 1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.700467 6 Li s 69 -5.109973 5 Li s - 127 -5.118140 7 Li s 14 -2.966131 1 Li s - 100 2.751202 6 Li py 73 2.608456 5 Li s - 131 2.551114 7 Li s 10 2.500170 1 Li s - 102 -2.444776 6 Li s 72 -2.393123 5 Li pz + 98 6.245557 6 Li s 69 -4.888986 5 Li s + 127 -4.905300 7 Li s 14 -2.950479 1 Li s + 100 2.744759 6 Li py 73 2.650400 5 Li s + 131 2.629536 7 Li s 102 -2.555716 6 Li s + 72 -2.318412 5 Li pz 128 -2.321441 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.748612D-02 - MO Center= -9.5D-01, -1.3D+00, -9.4D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.771508D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.209758 1 Li s 10 -15.411535 1 Li s - 73 -11.569168 5 Li s 131 -11.563681 7 Li s - 102 -6.821043 6 Li s 98 5.852720 6 Li s - 16 3.762597 1 Li py 69 3.675271 5 Li s - 127 3.692948 7 Li s 15 3.122392 1 Li px + 14 34.517348 1 Li s 10 -15.764347 1 Li s + 73 -12.686309 5 Li s 131 -12.671804 7 Li s + 102 -7.820876 6 Li s 98 5.630005 6 Li s + 16 4.100710 1 Li py 69 3.741366 5 Li s + 127 3.756392 7 Li s 15 3.315182 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.916960D-02 - MO Center= -8.8D-01, -3.6D-01, -8.7D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.998105D-02 + MO Center= -8.2D-01, -4.2D-01, -8.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.074386 6 Li s 14 -11.678098 1 Li s - 69 3.498726 5 Li s 127 3.500063 7 Li s - 98 -3.349547 6 Li s 15 -2.821324 1 Li px - 17 -2.789216 1 Li pz 12 -2.751756 1 Li py - 103 -2.453295 6 Li px 105 -2.424546 6 Li pz + 102 14.455911 6 Li s 14 -11.053636 1 Li s + 98 -3.452551 6 Li s 69 3.268832 5 Li s + 127 3.282489 7 Li s 15 -2.831454 1 Li px + 17 -2.786637 1 Li pz 12 -2.754932 1 Li py + 103 -2.513116 6 Li px 105 -2.485207 6 Li pz - Vector 56 Occ=0.000000D+00 E= 6.801862D-02 - MO Center= -6.3D-02, -6.0D-02, -7.3D-02, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.779950D-02 + MO Center= 5.7D-02, -6.1D-02, 4.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.466266 5 Li s 131 -9.479803 7 Li s - 69 -5.728555 5 Li s 127 5.707441 7 Li s - 53 4.326045 4 H s 33 -4.259082 2 H s - 17 2.946347 1 Li pz 15 -2.928164 1 Li px - 134 2.059846 7 Li pz 74 -2.039817 5 Li px + 131 -10.249647 7 Li s 73 10.150784 5 Li s + 69 -5.455024 5 Li s 127 5.475777 7 Li s + 33 -4.496760 2 H s 53 4.380766 4 H s + 17 3.054930 1 Li pz 15 -2.924311 1 Li px + 134 2.131803 7 Li pz 74 -2.077714 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.883553D-02 - MO Center= 1.3D-01, 1.7D+00, 1.4D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 6.991964D-02 + MO Center= 1.2D-01, 1.7D+00, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.111364 6 Li s 14 22.684496 1 Li s - 43 -5.446018 3 H s 150 5.026507 8 H s - 103 3.655227 6 Li px 105 3.593399 6 Li pz - 98 -3.136380 6 Li s 17 2.781121 1 Li pz - 15 2.746018 1 Li px 42 2.379028 3 H s + 102 20.554588 6 Li s 14 -18.536476 1 Li s + 43 5.496883 3 H s 150 -5.131268 8 H s + 98 4.028007 6 Li s 103 -3.039985 6 Li px + 33 -3.013867 2 H s 53 -3.000534 4 H s + 105 -3.003609 6 Li pz 42 -2.411496 3 H s - Vector 58 Occ=0.000000D+00 E= 6.955680D-02 - MO Center= -4.8D-01, -9.7D-01, -3.1D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.059348D-02 + MO Center= -3.6D-01, -9.0D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.469557 1 Li s 102 -9.031586 6 Li s - 33 -8.032221 2 H s 53 -7.582768 4 H s - 10 4.830653 1 Li s 98 2.450449 6 Li s - 13 2.123940 1 Li pz 11 1.645920 1 Li px - 69 1.639423 5 Li s 105 1.637234 6 Li pz + 14 15.724902 1 Li s 102 -14.757323 6 Li s + 53 -7.523399 4 H s 33 -7.395212 2 H s + 10 4.272636 1 Li s 103 2.507548 6 Li px + 105 2.455871 6 Li pz 11 2.131015 1 Li px + 69 2.113516 5 Li s 13 2.085660 1 Li pz - Vector 59 Occ=0.000000D+00 E= 6.991052D-02 - MO Center= -3.1D-01, -1.5D+00, -4.8D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.160643D-02 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.886209 4 H s 11 2.698094 1 Li px - 13 -2.388171 1 Li pz 73 -1.793919 5 Li s - 127 1.775936 7 Li s 131 1.632755 7 Li s - 69 -1.551453 5 Li s 33 1.276933 2 H s - 76 -1.214793 5 Li pz 132 1.209154 7 Li px + 13 -2.926401 1 Li pz 11 2.869461 1 Li px + 69 -2.588347 5 Li s 127 2.574377 7 Li s + 33 1.572788 2 H s 17 1.493413 1 Li pz + 15 -1.481711 1 Li px 53 -1.445571 4 H s + 130 -1.312354 7 Li pz 70 1.292287 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.696881D-02 - MO Center= 2.8D-01, -7.1D-01, 2.8D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.711996D-02 + MO Center= 2.4D-01, -7.1D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.709345 1 Li s 98 -7.593723 6 Li s - 10 5.619502 1 Li s 73 -4.308571 5 Li s - 131 -4.301286 7 Li s 33 4.026488 2 H s - 53 4.010651 4 H s 127 -3.313687 7 Li s - 69 -3.287217 5 Li s 99 2.309274 6 Li px + 14 12.341565 1 Li s 98 -7.423787 6 Li s + 10 6.018711 1 Li s 73 -4.676632 5 Li s + 131 -4.626621 7 Li s 33 3.639009 2 H s + 53 3.592604 4 H s 127 -3.430823 7 Li s + 69 -3.371730 5 Li s 99 2.251099 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.202906D-01 - MO Center= -1.9D-01, -3.3D-01, -1.9D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.213852D-01 + MO Center= -2.0D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.107656 6 Li s 14 -1.902275 1 Li s - 131 1.704000 7 Li s 73 1.690429 5 Li s - 10 -1.571122 1 Li s 102 -1.504165 6 Li s - 94 -0.845573 6 Li s 143 -0.815893 7 Li dxz - 85 -0.810743 5 Li dxz 32 0.803194 2 H s + 98 2.316398 6 Li s 10 -1.874022 1 Li s + 14 -1.752656 1 Li s 73 1.606109 5 Li s + 131 1.589958 7 Li s 102 -1.457082 6 Li s + 99 -0.862262 6 Li px 101 -0.841010 6 Li pz + 85 -0.801867 5 Li dxz 94 -0.800853 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.234315D-01 - MO Center= -4.9D-01, 2.2D-02, -4.7D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.234416D-01 + MO Center= -5.1D-01, 1.0D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.665982 4 H s 32 0.662605 2 H s - 53 0.598242 4 H s 33 -0.591838 2 H s - 142 -0.545459 7 Li dxy 87 0.530030 5 Li dyz - 83 -0.504605 5 Li dxx 146 0.496594 7 Li dzz - 73 0.468664 5 Li s 131 -0.447819 7 Li s + 52 -0.674437 4 H s 53 0.658888 4 H s + 32 0.650671 2 H s 33 -0.620416 2 H s + 87 0.527722 5 Li dyz 142 -0.524018 7 Li dxy + 83 -0.518800 5 Li dxx 131 -0.520458 7 Li s + 146 0.511057 7 Li dzz 73 0.469049 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.270309D-01 - MO Center= -3.9D-01, -4.4D-01, -4.1D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.280275D-01 + MO Center= -4.4D-01, -4.5D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.075543 1 Li s 98 -3.613886 6 Li s - 14 2.871620 1 Li s 69 -2.607994 5 Li s - 127 -2.609643 7 Li s 33 1.508590 2 H s - 53 1.486904 4 H s 12 1.321069 1 Li py - 11 1.282898 1 Li px 13 1.268942 1 Li pz + 10 6.276149 1 Li s 98 -3.663920 6 Li s + 14 3.078258 1 Li s 127 -2.681114 7 Li s + 69 -2.667646 5 Li s 33 1.505835 2 H s + 53 1.475732 4 H s 12 1.398517 1 Li py + 11 1.277856 1 Li px 13 1.262048 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.349464D-01 - MO Center= 5.7D-02, -7.1D-01, 4.0D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.334490D-01 + MO Center= 3.7D-02, -7.1D-01, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.616979 2 H s 53 -3.613605 4 H s - 13 -0.941290 1 Li pz 11 0.916594 1 Li px - 52 0.733410 4 H s 32 -0.726495 2 H s - 116 0.600992 6 Li dyz 113 -0.589865 6 Li dxy - 144 -0.540120 7 Li dyy 86 0.536708 5 Li dyy + 33 3.652083 2 H s 53 -3.653433 4 H s + 13 -0.999528 1 Li pz 11 0.987001 1 Li px + 32 -0.798010 2 H s 52 0.801279 4 H s + 116 0.591894 6 Li dyz 113 -0.580734 6 Li dxy + 86 0.531644 5 Li dyy 144 -0.532689 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.646419D-01 - MO Center= -1.3D-01, -6.6D-01, -1.4D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.642796D-01 + MO Center= -1.4D-01, -6.4D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.090140 1 Li s 14 2.148163 1 Li s - 102 2.101582 6 Li s 131 -2.079810 7 Li s - 73 -2.023040 5 Li s 53 2.007774 4 H s - 33 1.979384 2 H s 69 -1.835689 5 Li s - 127 -1.825846 7 Li s 12 1.461436 1 Li py + 10 4.442885 1 Li s 14 2.345785 1 Li s + 131 -2.140045 7 Li s 73 -2.004403 5 Li s + 102 1.968715 6 Li s 53 1.948176 4 H s + 69 -1.883184 5 Li s 127 -1.865558 7 Li s + 33 1.829201 2 H s 98 -1.605749 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.672386D-01 - MO Center= -1.4D-01, -5.9D-01, -1.1D-01, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.668095D-01 + MO Center= -1.7D-01, -5.7D-01, -9.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.237607 2 H s 53 -2.204834 4 H s - 73 -1.951135 5 Li s 131 1.900147 7 Li s - 142 0.769330 7 Li dxy 87 -0.761542 5 Li dyz - 144 -0.652305 7 Li dyy 86 0.639597 5 Li dyy - 123 -0.639808 7 Li s 17 -0.626813 1 Li pz + 33 2.123406 2 H s 73 -2.078625 5 Li s + 53 -2.037143 4 H s 131 1.961542 7 Li s + 87 -0.784021 5 Li dyz 142 0.782636 7 Li dxy + 17 -0.686914 1 Li pz 15 0.675242 1 Li px + 144 -0.642349 7 Li dyy 86 0.611954 5 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.713007D-01 - MO Center= -4.2D-01, -7.9D-02, -4.2D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.706072D-01 + MO Center= -4.3D-01, -1.3D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.591731 5 Li s 131 -1.572068 7 Li s - 85 -0.966697 5 Li dxz 143 0.964786 7 Li dxz - 33 -0.841863 2 H s 53 0.822946 4 H s - 84 -0.793331 5 Li dxy 145 0.793724 7 Li dyz - 17 0.612277 1 Li pz 15 -0.607092 1 Li px + 73 1.497467 5 Li s 131 -1.498922 7 Li s + 85 -0.937243 5 Li dxz 143 0.936931 7 Li dxz + 145 0.805727 7 Li dyz 84 -0.799738 5 Li dxy + 33 -0.687350 2 H s 53 0.687271 4 H s + 17 0.634393 1 Li pz 15 -0.626459 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.016297D-01 - MO Center= -2.7D-01, -7.8D-01, -2.9D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.026594D-01 + MO Center= -2.9D-01, -8.0D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.672346 2 H s 53 -2.643262 4 H s - 84 -1.008171 5 Li dxy 145 1.011120 7 Li dyz - 9 -0.977416 1 Li pz 73 -0.959059 5 Li s - 7 0.953324 1 Li px 131 0.956156 7 Li s - 69 -0.859093 5 Li s 127 0.835755 7 Li s + 33 2.672822 2 H s 53 -2.623515 4 H s + 131 1.130835 7 Li s 9 -1.058218 1 Li pz + 84 -1.053586 5 Li dxy 7 1.047755 1 Li px + 145 1.040244 7 Li dyz 73 -1.032153 5 Li s + 69 -0.873209 5 Li s 101 -0.837987 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.031571D-01 - MO Center= -1.2D-01, -4.9D-01, -1.2D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.030524D-01 + MO Center= -1.6D-01, -4.9D-01, -7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.784209 1 Li s 14 2.711601 1 Li s - 98 -1.304074 6 Li s 131 -1.277613 7 Li s - 73 -1.255510 5 Li s 142 -0.937596 7 Li dxy - 87 -0.925514 5 Li dyz 11 0.851621 1 Li px - 13 0.842381 1 Li pz 32 -0.694327 2 H s + 10 2.977583 1 Li s 14 2.426574 1 Li s + 73 -1.427695 5 Li s 131 -1.362641 7 Li s + 98 -1.348503 6 Li s 142 -1.019682 7 Li dxy + 87 -0.965288 5 Li dyz 11 0.848059 1 Li px + 13 0.842551 1 Li pz 32 -0.672291 2 H s - Vector 70 Occ=0.000000D+00 E= 2.106022D-01 - MO Center= 1.0D-01, -1.2D+00, 1.0D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.097204D-01 + MO Center= 1.1D-01, -1.1D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.471143 1 Li s 53 2.515909 4 H s - 33 2.490863 2 H s 69 -2.397270 5 Li s - 127 -2.405645 7 Li s 14 2.337710 1 Li s - 98 -1.665222 6 Li s 131 -1.465673 7 Li s - 73 -1.446383 5 Li s 114 1.369131 6 Li dxz + 10 3.362066 1 Li s 14 2.594736 1 Li s + 53 2.529658 4 H s 33 2.441180 2 H s + 127 -2.390275 7 Li s 69 -2.373390 5 Li s + 98 -1.679732 6 Li s 131 -1.518558 7 Li s + 73 -1.460234 5 Li s 114 1.396217 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.239914D-01 - MO Center= -9.5D-02, -1.0D+00, -1.1D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.238005D-01 + MO Center= -7.6D-02, -9.9D-01, -8.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.273975 6 Li s 102 -4.099590 6 Li s - 10 2.323429 1 Li s 69 -2.322958 5 Li s - 127 -2.298787 7 Li s 14 1.540142 1 Li s - 73 1.296036 5 Li s 131 1.259348 7 Li s - 33 -1.079942 2 H s 53 -1.024944 4 H s + 98 4.384153 6 Li s 102 -3.827162 6 Li s + 10 2.544715 1 Li s 69 -2.411011 5 Li s + 127 -2.403462 7 Li s 14 1.510195 1 Li s + 73 1.158638 5 Li s 131 1.148791 7 Li s + 33 -1.122501 2 H s 53 -1.105737 4 H s - Vector 72 Occ=0.000000D+00 E= 2.342986D-01 - MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.377416D-01 + MO Center= -8.5D-01, -1.3D+00, -8.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.774421 2 H s 52 -1.781314 4 H s - 53 -1.719449 4 H s 33 1.706779 2 H s - 131 1.538381 7 Li s 73 -1.521420 5 Li s - 24 1.330595 1 Li dxx 29 -1.328550 1 Li dzz - 127 -0.931922 7 Li s 69 0.889092 5 Li s + 32 1.834981 2 H s 52 -1.803016 4 H s + 33 1.551469 2 H s 73 -1.514482 5 Li s + 131 1.497921 7 Li s 53 -1.479999 4 H s + 24 1.373311 1 Li dxx 29 -1.370095 1 Li dzz + 127 -0.963583 7 Li s 69 0.939266 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.436043D-01 - MO Center= 6.1D-02, -1.1D+00, 5.6D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.446108D-01 + MO Center= 5.1D-03, -1.1D+00, -4.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.888818 1 Li s 98 -5.306062 6 Li s - 33 4.089693 2 H s 53 4.079978 4 H s - 73 -2.223450 5 Li s 131 -2.208110 7 Li s - 102 -2.041799 6 Li s 10 -1.891678 1 Li s - 32 1.712013 2 H s 52 1.697086 4 H s + 14 7.270519 1 Li s 98 -5.121964 6 Li s + 53 3.874333 4 H s 33 3.845908 2 H s + 102 -2.678194 6 Li s 131 -2.131175 7 Li s + 73 -2.080575 5 Li s 6 -1.646896 1 Li s + 10 -1.553728 1 Li s 52 1.544561 4 H s - Vector 74 Occ=0.000000D+00 E= 2.602079D-01 - MO Center= 2.7D-01, -7.2D-01, 2.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.582752D-01 + MO Center= 2.0D-01, -6.9D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.751629 5 Li s 127 -2.755462 7 Li s - 131 2.145618 7 Li s 73 -2.104164 5 Li s - 53 -1.887652 4 H s 33 1.819875 2 H s - 87 -1.296645 5 Li dyz 142 1.277481 7 Li dxy - 52 -1.215233 4 H s 32 1.176227 2 H s + 127 -2.631657 7 Li s 69 2.618519 5 Li s + 73 -1.944249 5 Li s 131 1.951876 7 Li s + 33 1.746721 2 H s 53 -1.744702 4 H s + 87 -1.210265 5 Li dyz 142 1.204304 7 Li dxy + 116 1.126841 6 Li dyz 113 -1.108519 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.759058D-01 - MO Center= -4.0D-01, -9.8D-01, -3.9D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.774821D-01 + MO Center= -8.5D-02, -9.0D-01, -8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.846282 1 Li s 10 -4.236107 1 Li s - 32 3.002452 2 H s 52 2.973665 4 H s - 73 -2.808884 5 Li s 131 -2.761461 7 Li s - 33 2.274944 2 H s 53 2.261892 4 H s - 98 1.844550 6 Li s 94 -1.448365 6 Li s + 10 4.900425 1 Li s 32 -3.548628 2 H s + 52 -3.562317 4 H s 53 -3.105863 4 H s + 33 -3.089103 2 H s 102 -2.352435 6 Li s + 94 2.266573 6 Li s 14 -2.182435 1 Li s + 131 1.932061 7 Li s 73 1.907299 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.791464D-01 - MO Center= -3.1D-01, -5.6D-01, -3.0D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.804949D-01 + MO Center= -5.9D-01, -6.4D-01, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.721371 1 Li s 102 -5.431745 6 Li s - 33 -2.485187 2 H s 53 -2.462141 4 H s - 10 2.233459 1 Li s 94 2.089410 6 Li s - 131 -1.916683 7 Li s 73 -1.852867 5 Li s - 32 -1.825137 2 H s 123 1.833171 7 Li s + 14 11.351712 1 Li s 102 -5.462156 6 Li s + 131 -3.059654 7 Li s 73 -3.042421 5 Li s + 33 -1.401394 2 H s 53 -1.400578 4 H s + 94 1.380950 6 Li s 98 1.300262 6 Li s + 65 1.261397 5 Li s 123 1.262802 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.086118D-01 - MO Center= -2.8D-02, -5.6D-01, -5.0D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.084690D-01 + MO Center= 2.3D-01, -2.2D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.398051 7 Li s 73 6.329739 5 Li s - 52 5.106998 4 H s 32 -5.023128 2 H s - 53 2.946539 4 H s 33 -2.894366 2 H s - 97 2.760997 6 Li pz 65 -2.668075 5 Li s - 123 2.642348 7 Li s 95 -2.528973 6 Li px + 102 9.193108 6 Li s 14 -6.925904 1 Li s + 10 4.732681 1 Li s 94 -4.343884 6 Li s + 98 -3.565722 6 Li s 95 3.479994 6 Li px + 97 3.307473 6 Li pz 7 3.020230 1 Li px + 9 2.985773 1 Li pz 6 2.640174 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.097962D-01 - MO Center= 1.9D-01, -2.7D-01, 2.2D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.090929D-01 + MO Center= -4.9D-02, -6.1D-01, -7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.278110 6 Li s 14 -7.271371 1 Li s - 10 4.647727 1 Li s 94 -4.310689 6 Li s - 98 -3.475856 6 Li s 95 3.422488 6 Li px - 97 3.208268 6 Li pz 7 2.931887 1 Li px - 9 2.891492 1 Li pz 6 2.564496 1 Li s + 131 -6.667840 7 Li s 73 6.607372 5 Li s + 52 5.021221 4 H s 32 -4.995528 2 H s + 53 2.914194 4 H s 33 -2.897414 2 H s + 65 -2.674196 5 Li s 97 2.664145 6 Li pz + 123 2.654493 7 Li s 95 -2.532751 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.152302D-01 - MO Center= -2.4D-01, 6.8D-01, -2.5D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.163958D-01 + MO Center= -2.2D-01, 6.5D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.240512 1 Li s 98 -2.345530 6 Li s - 69 -2.231160 5 Li s 127 -2.201163 7 Li s - 65 -2.045122 5 Li s 123 -1.986913 7 Li s - 14 -1.665385 1 Li s 94 -1.450401 6 Li s - 6 1.363964 1 Li s 73 1.283051 5 Li s + 10 5.463674 1 Li s 98 -2.457672 6 Li s + 69 -2.213338 5 Li s 127 -2.175776 7 Li s + 14 -2.142965 1 Li s 65 -2.086939 5 Li s + 123 -2.023483 7 Li s 6 1.586186 1 Li s + 94 -1.571775 6 Li s 73 1.300572 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.347603D-01 - MO Center= -1.5D-01, -5.9D-01, -1.5D-01, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.338493D-01 + MO Center= -1.7D-01, -4.8D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.069665 6 Li s 14 12.499806 1 Li s - 98 3.289249 6 Li s 26 -2.770512 1 Li dxz - 94 2.771051 6 Li s 95 -2.454325 6 Li px - 97 -2.412280 6 Li pz 7 -2.207017 1 Li px - 9 -2.178305 1 Li pz 65 -1.918366 5 Li s + 102 -12.672995 6 Li s 14 12.158477 1 Li s + 98 3.119405 6 Li s 26 -2.740383 1 Li dxz + 94 2.726238 6 Li s 95 -2.374655 6 Li px + 97 -2.347109 6 Li pz 7 -2.130452 1 Li px + 123 -2.116469 7 Li s 9 -2.091367 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.428947D-01 - MO Center= -4.4D-01, 1.3D-01, -4.7D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.431900D-01 + MO Center= -4.6D-01, 2.3D-02, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.938950 1 Li s 102 -2.453094 6 Li s - 6 -1.684613 1 Li s 131 -1.513549 7 Li s - 73 -1.451997 5 Li s 65 -1.111237 5 Li s - 123 -1.088254 7 Li s 86 1.025020 5 Li dyy - 144 1.010609 7 Li dyy 26 0.832420 1 Li dxz + 14 5.972665 1 Li s 73 -1.893579 5 Li s + 102 -1.876985 6 Li s 6 -1.808215 1 Li s + 131 -1.679315 7 Li s 10 -1.218959 1 Li s + 26 0.980697 1 Li dxz 144 0.919135 7 Li dyy + 123 -0.911400 7 Li s 86 0.898024 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.472478D-01 - MO Center= -4.8D-01, 1.0D-03, -4.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.466384D-01 + MO Center= -3.6D-01, 1.2D-01, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.885808 5 Li s 131 -8.875336 7 Li s - 65 -2.570326 5 Li s 123 2.569261 7 Li s - 69 -2.487363 5 Li s 127 2.482760 7 Li s - 17 2.204889 1 Li pz 15 -2.175789 1 Li px - 9 -1.952896 1 Li pz 7 1.931707 1 Li px + 131 -9.492392 7 Li s 73 9.423368 5 Li s + 65 -2.580488 5 Li s 123 2.579458 7 Li s + 17 2.313965 1 Li pz 15 -2.267022 1 Li px + 9 -2.187867 1 Li pz 127 2.173363 7 Li s + 69 -2.159876 5 Li s 7 2.144237 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.583108D-01 - MO Center= -5.2D-01, -3.9D-01, -5.2D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.602515D-01 + MO Center= -6.1D-01, -2.8D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.591534 7 Li s 73 3.568681 5 Li s - 32 1.304270 2 H s 52 -1.305326 4 H s - 33 1.031708 2 H s 53 -1.032125 4 H s - 97 -0.972598 6 Li pz 95 0.949978 6 Li px - 69 0.839667 5 Li s 127 -0.835555 7 Li s + 73 1.779046 5 Li s 131 -1.749822 7 Li s + 127 -1.156402 7 Li s 69 1.136348 5 Li s + 130 0.780267 7 Li pz 32 0.767926 2 H s + 70 -0.762510 5 Li px 52 -0.755764 4 H s + 67 -0.751676 5 Li py 125 0.753878 7 Li py - Vector 84 Occ=0.000000D+00 E= 3.618467D-01 - MO Center= -4.7D-01, 5.7D-02, -4.5D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.622795D-01 + MO Center= -5.6D-01, -1.9D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.325956 7 Li s 73 1.304800 5 Li s - 32 -1.120996 2 H s 52 1.108252 4 H s - 68 -0.950771 5 Li pz 124 0.949227 7 Li px - 69 -0.900673 5 Li s 127 0.892861 7 Li s - 71 0.812525 5 Li py 129 -0.814809 7 Li py + 127 -1.127465 7 Li s 69 1.113174 5 Li s + 32 1.050718 2 H s 52 -1.027383 4 H s + 28 1.007877 1 Li dyz 25 -0.982429 1 Li dxy + 124 -0.880628 7 Li px 13 0.871372 1 Li pz + 68 0.874745 5 Li pz 11 -0.863243 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.737329D-01 - MO Center= -1.5D-01, -7.5D-01, -1.6D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.734727D-01 + MO Center= -1.7D-01, -6.7D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.997009 1 Li s 102 -2.493365 6 Li s - 94 -1.611422 6 Li s 98 -1.560874 6 Li s - 32 1.495873 2 H s 52 1.480909 4 H s - 6 1.283913 1 Li s 10 1.190647 1 Li s - 65 1.065139 5 Li s 123 1.062442 7 Li s + 14 2.498571 1 Li s 102 -2.476124 6 Li s + 32 1.452818 2 H s 52 1.427658 4 H s + 98 -1.432784 6 Li s 6 1.337941 1 Li s + 10 1.306413 1 Li s 94 -1.288332 6 Li s + 65 1.053872 5 Li s 123 1.049113 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.801541D-01 - MO Center= -5.3D-01, -9.4D-01, -5.4D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.793137D-01 + MO Center= 2.1D-01, -5.7D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.380569 1 Li s 10 -5.378523 1 Li s - 131 -3.949501 7 Li s 73 -3.899143 5 Li s - 6 -3.334594 1 Li s 102 -2.834859 6 Li s - 127 2.612942 7 Li s 69 2.583692 5 Li s - 94 -2.040721 6 Li s 112 1.794086 6 Li dxx + 33 1.433281 2 H s 53 -1.370443 4 H s + 131 1.272138 7 Li s 9 1.170395 1 Li pz + 126 1.134105 7 Li pz 66 -1.118167 5 Li px + 7 -1.087600 1 Li px 73 -1.070181 5 Li s + 28 0.878611 1 Li dyz 25 -0.856471 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.814763D-01 - MO Center= 2.2D-01, -6.0D-01, 2.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.812122D-01 + MO Center= -5.2D-01, -7.8D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.543760 4 H s 33 1.510005 2 H s - 73 -1.250219 5 Li s 66 -1.140404 5 Li px - 126 1.143339 7 Li pz 131 1.134037 7 Li s - 7 -1.121673 1 Li px 9 1.100658 1 Li pz - 28 0.835025 1 Li dyz 25 -0.826603 1 Li dxy + 14 11.471939 1 Li s 10 -5.089950 1 Li s + 73 -3.857074 5 Li s 131 -3.827067 7 Li s + 6 -3.085176 1 Li s 102 -3.096476 6 Li s + 69 2.523796 5 Li s 127 2.510000 7 Li s + 94 -2.032862 6 Li s 117 1.800343 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.901412D-01 - MO Center= -1.5D-01, -1.2D+00, -1.2D-01, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 3.912730D-01 + MO Center= -2.3D-01, -9.5D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.926509 6 Li s 10 1.792919 1 Li s - 94 -1.533410 6 Li s 102 1.523426 6 Li s - 6 1.489736 1 Li s 26 1.056965 1 Li dxz - 11 1.023117 1 Li px 13 1.006200 1 Li pz - 32 0.945751 2 H s 52 0.911732 4 H s + 98 2.376106 6 Li s 102 -2.375177 6 Li s + 94 1.863056 6 Li s 10 -1.709927 1 Li s + 73 1.572454 5 Li s 131 1.527826 7 Li s + 6 -1.189456 1 Li s 11 -1.085607 1 Li px + 13 -1.079142 1 Li pz 115 -0.945634 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.965528D-01 - MO Center= -1.1D-01, 1.0D+00, -1.2D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.978831D-01 + MO Center= -9.4D-02, 4.8D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.799103 1 Li s 73 -5.411216 5 Li s - 131 -5.412713 7 Li s 6 -1.636511 1 Li s - 26 -1.542092 1 Li dxz 10 -1.502129 1 Li s - 16 1.440209 1 Li py 102 1.165326 6 Li s - 149 -1.035116 8 H s 94 -1.026732 6 Li s + 14 10.653061 1 Li s 73 -5.168637 5 Li s + 131 -5.171917 7 Li s 10 -2.371184 1 Li s + 6 -2.230241 1 Li s 26 -2.015812 1 Li dxz + 16 1.379402 1 Li py 7 -1.131443 1 Li px + 9 -1.124351 1 Li pz 112 1.021818 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.112957D-01 - MO Center= 1.4D-01, -6.3D-01, 1.0D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.094778D-01 + MO Center= 3.5D-02, -5.8D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.761788 2 H s 52 -2.746852 4 H s - 95 2.513461 6 Li px 97 -2.525582 6 Li pz - 66 -1.347042 5 Li px 126 1.326477 7 Li pz - 73 1.174642 5 Li s 131 -1.169863 7 Li s - 112 -1.143674 6 Li dxx 117 1.123279 6 Li dzz + 32 2.425509 2 H s 52 -2.418364 4 H s + 97 -2.356734 6 Li pz 95 2.311557 6 Li px + 66 -1.607576 5 Li px 126 1.615105 7 Li pz + 9 1.544086 1 Li pz 7 -1.535730 1 Li px + 73 1.367925 5 Li s 83 1.350008 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.172435D-01 - MO Center= 7.4D-01, -1.4D+00, 7.4D-01, r^2= 7.9D+00 + Vector 91 Occ=0.000000D+00 E= 4.160465D-01 + MO Center= 6.6D-01, -1.2D+00, 6.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.886897 6 Li s 96 -1.569480 6 Li py - 97 -1.559545 6 Li pz 52 -1.539220 4 H s - 95 -1.509927 6 Li px 32 -1.473075 2 H s - 26 -1.386728 1 Li dxz 6 -1.192608 1 Li s - 92 1.118263 6 Li py 114 1.112584 6 Li dxz + 102 1.819658 6 Li s 96 -1.552484 6 Li py + 26 -1.517629 1 Li dxz 6 -1.361234 1 Li s + 95 -1.329851 6 Li px 97 -1.330921 6 Li pz + 32 -1.263829 2 H s 52 -1.257448 4 H s + 92 1.082340 6 Li py 114 1.050370 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.255293D-01 - MO Center= -6.3D-01, -9.3D-01, -6.3D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.272146D-01 + MO Center= -5.1D-01, -9.4D-01, -6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.394794 1 Li s 73 -3.148384 5 Li s - 131 -3.150095 7 Li s 26 2.735095 1 Li dxz - 8 -2.197147 1 Li py 7 1.998060 1 Li px - 114 -1.856911 6 Li dxz 9 1.833287 1 Li pz - 95 1.521527 6 Li px 97 1.481692 6 Li pz + 14 7.926672 1 Li s 73 -3.318323 5 Li s + 131 -3.312198 7 Li s 26 2.749793 1 Li dxz + 7 2.450945 1 Li px 8 -2.111011 1 Li py + 114 -1.846838 6 Li dxz 52 -1.722275 4 H s + 95 1.629494 6 Li px 53 1.546880 4 H s - Vector 93 Occ=0.000000D+00 E= 4.285547D-01 - MO Center= -2.3D-01, -6.7D-01, -2.9D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.280778D-01 + MO Center= -2.3D-01, -3.0D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.002766 1 Li s 32 -2.915702 2 H s - 52 -2.824549 4 H s 112 2.364491 6 Li dxx - 117 2.328740 6 Li dzz 95 -2.226734 6 Li px - 97 -2.147288 6 Li pz 24 -1.959129 1 Li dxx - 29 -1.926237 1 Li dzz 67 -1.817454 5 Li py + 9 3.688749 1 Li pz 7 -3.170089 1 Li px + 32 -2.240167 2 H s 83 2.063368 5 Li dxx + 33 1.985964 2 H s 25 -1.883997 1 Li dxy + 28 1.829582 1 Li dyz 146 -1.771038 7 Li dzz + 52 1.761555 4 H s 65 -1.749591 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.315519D-01 - MO Center= -3.2D-01, -1.8D-01, -2.4D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.292069D-01 + MO Center= -2.4D-01, -7.8D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.639721 1 Li pz 7 3.446688 1 Li px - 146 2.160008 7 Li dzz 83 -2.094256 5 Li dxx - 28 -1.984820 1 Li dyz 25 1.958848 1 Li dxy - 126 -1.898166 7 Li pz 33 -1.835363 2 H s - 66 1.833752 5 Li px 123 -1.815285 7 Li s + 14 3.095305 1 Li s 52 -2.980582 4 H s + 32 -2.904809 2 H s 112 2.495446 6 Li dxx + 117 2.485776 6 Li dzz 95 -2.447483 6 Li px + 97 -2.429583 6 Li pz 29 -1.987298 1 Li dzz + 24 -1.944647 1 Li dxx 9 -1.812034 1 Li pz - Vector 95 Occ=0.000000D+00 E= 4.654453D-01 - MO Center= 4.8D-02, -6.5D-01, 5.3D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.634555D-01 + MO Center= 4.7D-02, -5.1D-01, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.329794 2 H s 52 -4.317622 4 H s - 33 -2.314005 2 H s 53 2.317527 4 H s - 131 -1.998581 7 Li s 73 1.976699 5 Li s - 127 1.331870 7 Li s 69 -1.321604 5 Li s - 9 -1.152421 1 Li pz 7 1.127079 1 Li px + 32 4.262295 2 H s 52 -4.239838 4 H s + 33 -2.410953 2 H s 53 2.401753 4 H s + 73 2.116910 5 Li s 131 -2.117357 7 Li s + 127 1.404085 7 Li s 69 -1.395974 5 Li s + 7 1.039656 1 Li px 9 -1.038741 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.767324D-01 - MO Center= -2.4D-01, -7.4D-02, -2.5D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.760924D-01 + MO Center= -2.5D-01, -9.8D-02, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.028599 4 H s 32 -3.005591 2 H s - 24 2.793087 1 Li dxx 29 2.778491 1 Li dzz - 7 2.520170 1 Li px 9 2.496664 1 Li pz - 6 -2.188797 1 Li s 53 1.907530 4 H s - 33 1.897804 2 H s 114 -1.799618 6 Li dxz + 32 -3.033319 2 H s 52 -3.045995 4 H s + 24 2.802855 1 Li dxx 29 2.785412 1 Li dzz + 7 2.470637 1 Li px 9 2.437075 1 Li pz + 6 -2.211704 1 Li s 33 1.800339 2 H s + 53 1.793104 4 H s 114 -1.768933 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.092993D-01 - MO Center= 1.9D-01, 5.1D-01, 1.8D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.103615D-01 + MO Center= 1.9D-01, 6.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.954275 6 Li s 14 -3.535667 1 Li s - 32 -2.538313 2 H s 52 -2.532958 4 H s - 10 2.449694 1 Li s 53 2.407964 4 H s - 33 2.368493 2 H s 42 -2.132062 3 H s - 149 1.964384 8 H s 98 -1.886687 6 Li s + 102 4.166348 6 Li s 14 -3.602038 1 Li s + 10 2.581357 1 Li s 52 -2.362232 4 H s + 53 2.345946 4 H s 32 -2.329830 2 H s + 33 2.283724 2 H s 42 -2.248877 3 H s + 149 2.084061 8 H s 43 1.851504 3 H s + + Vector 98 Occ=0.000000D+00 E= 5.123001D-01 + MO Center= 2.1D-01, 1.2D+00, 2.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.197266 7 Li s 73 2.161653 5 Li s + 7 1.648575 1 Li px 9 -1.632533 1 Li pz + 68 -1.520896 5 Li pz 124 1.453695 7 Li px + 66 1.176791 5 Li px 65 1.161693 5 Li s + 25 1.152817 1 Li dxy 88 -1.155346 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.288273D-01 + MO Center= 1.6D-01, 9.4D-01, 1.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.728970 6 Li s 14 -5.409147 1 Li s + 95 2.173180 6 Li px 53 2.162209 4 H s + 97 2.153642 6 Li pz 33 2.131493 2 H s + 98 -2.033960 6 Li s 149 1.801558 8 H s + 9 1.723351 1 Li pz 112 -1.711087 6 Li dxx + + Vector 100 Occ=0.000000D+00 E= 5.581578D-01 + MO Center= 2.6D-01, 3.3D-01, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.957931 1 Li s 102 -6.383319 6 Li s + 98 -4.033733 6 Li s 53 3.632580 4 H s + 43 -2.730396 3 H s 42 2.660263 3 H s + 150 2.608151 8 H s 7 -2.481830 1 Li px + 10 2.314065 1 Li s 149 -2.300933 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.583489D-01 + MO Center= -9.2D-01, -9.6D-01, -9.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.029071 2 H s 14 2.711851 1 Li s + 9 -2.679755 1 Li pz 102 -2.469814 6 Li s + 123 2.216086 7 Li s 32 -1.976484 2 H s + 98 -1.598159 6 Li s 95 -1.375252 6 Li px + 7 1.321705 1 Li px 127 -1.293267 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.149306D-01 + MO Center= -6.8D-02, -3.8D-01, -6.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.378373 6 Li s 14 3.105715 1 Li s + 6 2.810478 1 Li s 131 -2.426115 7 Li s + 73 -2.393087 5 Li s 29 -2.373972 1 Li dzz + 24 -2.358814 1 Li dxx 8 -2.236217 1 Li py + 27 -2.109547 1 Li dyy 102 1.880931 6 Li s + + Vector 103 Occ=0.000000D+00 E= 7.448727D-01 + MO Center= 3.6D-01, -1.0D+00, 1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.720752 4 H s 32 3.510297 2 H s + 65 1.193756 5 Li s 97 -1.089357 6 Li pz + 123 -1.053325 7 Li s 95 0.921370 6 Li px + 33 -0.839300 2 H s 53 0.831307 4 H s + 117 0.790634 6 Li dzz 112 -0.773858 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.488482D-01 + MO Center= 7.9D-02, -9.2D-01, 2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.086765 6 Li s 14 2.288511 1 Li s + 10 2.014775 1 Li s 32 -1.989487 2 H s + 52 -1.545854 4 H s 98 -1.528720 6 Li s + 123 1.302766 7 Li s 102 -1.284860 6 Li s + 95 -1.201325 6 Li px 9 -1.149174 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.753849D-01 + MO Center= -1.5D-01, -1.3D+00, -1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.482779 1 Li pz 7 2.442094 1 Li px + 32 1.532476 2 H s 52 -1.508646 4 H s + 29 -1.433981 1 Li dzz 24 1.411388 1 Li dxx + 65 -1.115391 5 Li s 123 1.095968 7 Li s + 25 1.065216 1 Li dxy 28 -1.069524 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.065924D-01 + MO Center= 1.2D-01, 3.6D-01, 6.0D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.995651 1 Li s 52 1.645012 4 H s + 32 1.598941 2 H s 102 -1.403954 6 Li s + 7 -1.102956 1 Li px 65 -1.068941 5 Li s + 9 -1.046481 1 Li pz 123 -1.024875 7 Li s + 10 -0.997957 1 Li s 98 0.986869 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.090371D-01 + MO Center= 1.6D-01, -2.1D-01, 2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.121970 7 Li s 65 1.076584 5 Li s + 73 -0.739674 5 Li s 131 0.729237 7 Li s + 69 0.688162 5 Li s 127 -0.688470 7 Li s + 117 -0.662831 6 Li dzz 112 0.659105 6 Li dxx + 9 -0.632108 1 Li pz 37 -0.613332 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.180138D-01 + MO Center= 2.0D-01, 1.6D+00, 1.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.522130 4 H s 32 1.486852 2 H s + 65 -1.414881 5 Li s 123 -1.401696 7 Li s + 98 1.373457 6 Li s 53 -0.812901 4 H s + 33 -0.808157 2 H s 10 -0.782704 1 Li s + 14 -0.722695 1 Li s 73 0.692586 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.312919D-01 + MO Center= 2.6D-01, 2.1D+00, 2.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.182879 4 H s 32 1.150249 2 H s + 49 -0.763544 3 H pz 47 0.755416 3 H px + 156 0.747989 8 H pz 154 -0.740656 8 H px + 65 0.600651 5 Li s 123 -0.578742 7 Li s + 87 -0.490056 5 Li dyz 142 0.477859 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.420717D-01 + MO Center= 2.5D-01, 1.8D+00, 2.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.597005 6 Li s 32 -1.238357 2 H s + 52 -1.222952 4 H s 155 1.043209 8 H py + 48 -0.983295 3 H py 102 -0.893509 6 Li s + 95 -0.856400 6 Li px 10 -0.846112 1 Li s + 97 -0.829700 6 Li pz 98 0.823468 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.856446D-01 + MO Center= 1.7D-01, -2.2D-01, 1.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.032208 6 Li s 33 1.267416 2 H s + 53 1.264355 4 H s 115 -1.074548 6 Li dyy + 102 0.958387 6 Li s 32 -0.936595 2 H s + 52 -0.910606 4 H s 65 -0.905641 5 Li s + 123 -0.904361 7 Li s 69 -0.756924 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.080705D+00 + MO Center= -4.8D-01, 1.2D-01, -5.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.660332 5 Li dyz 136 0.655522 7 Li dxy + 78 -0.637312 5 Li dxy 139 0.617151 7 Li dyz + 77 0.611022 5 Li dxx 140 -0.597887 7 Li dzz + 52 0.368316 4 H s 32 -0.362299 2 H s + 87 0.363902 5 Li dyz 142 -0.360309 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091982D+00 + MO Center= -5.0D-01, 1.2D-01, -5.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.082561 1 Li s 78 -1.109906 5 Li dxy + 139 -1.097486 7 Li dyz 10 1.048497 1 Li s + 73 -0.891668 5 Li s 131 -0.890255 7 Li s + 98 -0.665027 6 Li s 69 -0.595762 5 Li s + 84 0.593782 5 Li dxy 127 -0.593650 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.094920D+00 + MO Center= -1.3D-01, 1.4D-01, -8.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.069248 5 Li dxz 137 -0.845182 7 Li dxz + 78 0.832745 5 Li dxy 53 -0.804619 4 H s + 139 -0.807795 7 Li dyz 33 0.747829 2 H s + 65 0.721744 5 Li s 123 -0.620863 7 Li s + 85 -0.543730 5 Li dxz 52 -0.511848 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.095268D+00 + MO Center= -8.9D-01, 1.1D-01, -4.8D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.946348 7 Li dxz 98 0.891339 6 Li s + 79 0.672215 5 Li dxz 138 -0.624831 7 Li dyy + 102 -0.604431 6 Li s 136 -0.523437 7 Li dxy + 80 -0.510911 5 Li dyy 10 -0.503492 1 Li s + 81 -0.501095 5 Li dyz 143 -0.494232 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.128194D+00 + MO Center= -4.2D-01, 9.4D-03, -4.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.136440 4 H s 32 1.123210 2 H s + 53 -0.943448 4 H s 33 0.912465 2 H s + 97 -0.853772 6 Li pz 95 0.834104 6 Li px + 82 0.689533 5 Li dzz 135 -0.675718 7 Li dxx + 86 0.585806 5 Li dyy 144 -0.578675 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.132660D+00 + MO Center= -3.0D-01, -2.9D-01, -5.0D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.778663 1 Li s 10 2.884885 1 Li s + 98 -2.497410 6 Li s 65 -1.764470 5 Li s + 123 -1.528191 7 Li s 27 -1.487241 1 Li dyy + 69 -1.241432 5 Li s 53 1.135671 4 H s + 127 -1.138345 7 Li s 33 1.125547 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.135989D+00 + MO Center= -5.4D-01, -3.0D-01, -3.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.722863 7 Li s 65 2.567633 5 Li s + 73 -1.523576 5 Li s 131 1.497755 7 Li s + 127 -1.214225 7 Li s 69 1.120801 5 Li s + 9 0.924998 1 Li pz 7 -0.878759 1 Li px + 32 0.876385 2 H s 145 -0.822395 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.142518D+00 + MO Center= 7.5D-02, -6.1D-01, 1.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.568655 1 Li s 33 -1.914985 2 H s + 53 -1.918638 4 H s 6 1.698950 1 Li s + 102 -1.623540 6 Li s 94 1.488520 6 Li s + 131 1.228328 7 Li s 73 1.190892 5 Li s + 98 1.102346 6 Li s 14 -0.957065 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.145664D+00 + MO Center= -2.6D-01, -5.6D-01, -2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.527565 6 Li s 123 1.771816 7 Li s + 65 1.755188 5 Li s 10 -1.445161 1 Li s + 115 -1.393998 6 Li dyy 6 -1.090131 1 Li s + 117 -1.020683 6 Li dzz 112 -1.012884 6 Li dxx + 135 -0.889693 7 Li dxx 82 -0.882691 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.146949D+00 + MO Center= -5.9D-02, -4.0D-01, -8.6D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.129966 5 Li s 53 -1.112781 4 H s + 123 -1.109621 7 Li s 33 1.103199 2 H s + 83 -0.739592 5 Li dxx 146 0.738440 7 Li dzz + 9 -0.626106 1 Li pz 7 0.617506 1 Li px + 81 0.594966 5 Li dyz 82 -0.597822 5 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.164146D+00 + MO Center= 5.2D-01, -1.3D+00, 5.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.784140 1 Li s 94 1.286090 6 Li s + 108 1.152653 6 Li dxz 14 -1.093487 1 Li s + 98 0.922062 6 Li s 107 0.879266 6 Li dxy + 110 0.847025 6 Li dyz 114 -0.786717 6 Li dxz + 127 -0.764308 7 Li s 69 -0.751441 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.171004D+00 + MO Center= -6.4D-01, -1.3D+00, -6.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.244988 6 Li s 19 -0.908584 1 Li dxy + 22 -0.896588 1 Li dyz 112 -0.889984 6 Li dxx + 117 -0.875873 6 Li dzz 123 -0.862225 7 Li s + 65 -0.857528 5 Li s 98 -0.752690 6 Li s + 21 -0.705644 1 Li dyy 25 0.705943 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.186443D+00 + MO Center= 8.4D-01, -1.4D+00, 8.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.330951 6 Li dyz 107 1.296406 6 Li dxy + 123 1.177623 7 Li s 65 -1.167668 5 Li s + 33 1.027178 2 H s 53 -1.012112 4 H s + 73 -0.922852 5 Li s 131 0.922524 7 Li s + 116 0.756955 6 Li dyz 69 0.741615 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.196357D+00 + MO Center= 1.8D-01, -1.2D+00, 1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.631967 6 Li s 6 -3.885665 1 Li s + 123 -2.133268 7 Li s 65 -2.105771 5 Li s + 98 1.968804 6 Li s 102 -1.704581 6 Li s + 114 1.457780 6 Li dxz 115 -1.461407 6 Li dyy + 26 -1.441301 1 Li dxz 27 1.398647 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.203994D+00 + MO Center= -2.9D-01, -1.3D+00, -2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.624821 1 Li s 98 1.036692 6 Li s + 32 0.932356 2 H s 52 0.927435 4 H s + 6 -0.918649 1 Li s 19 -0.902487 1 Li dxy + 22 -0.876754 1 Li dyz 33 -0.853354 2 H s + 53 -0.852983 4 H s 102 -0.797736 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.214839D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.729074 5 Li s 123 -1.716909 7 Li s + 33 1.201212 2 H s 53 -1.195121 4 H s + 32 -1.126002 2 H s 52 1.121821 4 H s + 73 -1.008953 5 Li s 131 1.003743 7 Li s + 22 -0.815932 1 Li dyz 28 0.809885 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.250393D+00 + MO Center= -6.9D-01, -1.1D+00, -6.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.924021 6 Li s 6 -2.107555 1 Li s + 10 -1.697310 1 Li s 20 1.556512 1 Li dxz + 69 1.148355 5 Li s 127 1.151207 7 Li s + 112 -1.132894 6 Li dxx 117 -1.126033 6 Li dzz + 115 -1.115794 6 Li dyy 26 -1.080867 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.288850D+00 + MO Center= -8.8D-01, -1.1D+00, -8.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.155514 7 Li s 65 2.123300 5 Li s + 28 1.462283 1 Li dyz 25 -1.440349 1 Li dxy + 9 1.299170 1 Li pz 7 -1.263587 1 Li px + 22 -1.189752 1 Li dyz 19 1.171314 1 Li dxy + 73 -0.776685 5 Li s 131 0.777569 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.318507D+00 + MO Center= 2.6D-01, 2.2D+00, 2.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.054584 3 H s 148 -6.044954 8 H s + 47 2.625972 3 H px 49 2.618083 3 H pz + 154 2.621100 8 H px 156 2.612910 8 H pz + 65 -1.902518 5 Li s 123 -1.871131 7 Li s + 102 -1.352760 6 Li s 14 1.266582 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.352020D+00 + MO Center= 2.6D-01, -3.6D-01, 2.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.555862 8 H s 41 2.498169 3 H s + 14 1.907310 1 Li s 102 -1.298391 6 Li s + 47 1.121911 3 H px 49 1.117471 3 H pz + 98 -1.120349 6 Li s 154 1.103805 8 H px + 156 1.101556 8 H pz 6 -0.890426 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.412546D+00 + MO Center= 3.5D-01, -1.1D+00, 3.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.411971 5 Li s 123 -4.325097 7 Li s + 83 -1.676836 5 Li dxx 146 1.655058 7 Li dzz + 86 -1.578961 5 Li dyy 144 1.550833 7 Li dyy + 88 -1.495191 5 Li dzz 141 1.467301 7 Li dxx + 80 -0.962130 5 Li dyy 138 0.947910 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450320D+00 + MO Center= -4.6D-01, -1.8D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.132783 5 Li s 123 13.974823 7 Li s + 6 8.674985 1 Li s 94 5.811805 6 Li s + 88 -4.830357 5 Li dzz 141 -4.775371 7 Li dxx + 83 -4.724010 5 Li dxx 86 -4.723242 5 Li dyy + 144 -4.670975 7 Li dyy 146 -4.682687 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.459703D+00 + MO Center= -5.1D-01, 1.1D-01, -4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -15.467532 7 Li s 65 15.331721 5 Li s + 141 5.133279 7 Li dxx 88 -5.088611 5 Li dzz + 144 5.078164 7 Li dyy 86 -5.035805 5 Li dyy + 146 5.025449 7 Li dzz 83 -4.978537 5 Li dxx + 140 2.696415 7 Li dzz 77 -2.674365 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.525852D+00 + MO Center= 3.8D-01, -1.2D+00, 3.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.801989 6 Li s 6 9.918902 1 Li s + 123 -7.348818 7 Li s 65 -7.310359 5 Li s + 112 -6.518841 6 Li dxx 117 -6.513235 6 Li dzz + 115 -6.165392 6 Li dyy 27 -3.585542 1 Li dyy + 29 -3.380082 1 Li dzz 24 -3.362064 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.566637D+00 + MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.141863 1 Li s 94 -11.654855 6 Li s + 24 -6.939165 1 Li dxx 29 -6.931563 1 Li dzz + 27 -6.365061 1 Li dyy 112 4.617435 6 Li dxx + 117 4.595217 6 Li dzz 115 3.901448 6 Li dyy + 123 -3.744055 7 Li s 65 -3.697046 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239341D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.696335 1 Li s 131 -1.866892 7 Li s + 73 -1.856792 5 Li s 148 1.737509 8 H s + 41 1.229563 3 H s 147 -1.183162 8 H s + 42 -1.150386 3 H s 149 -1.146511 8 H s + 40 -1.060702 3 H s 43 0.740165 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.345829D+00 + MO Center= 3.1D-01, 2.8D+00, 3.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.264061 6 Li s 41 3.685822 3 H s + 148 -3.488325 8 H s 14 -3.306562 1 Li s + 42 -2.206185 3 H s 149 2.017996 8 H s + 43 1.760104 3 H s 150 -1.607675 8 H s + 40 -1.138990 3 H s 147 1.010956 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.360903D+00 + MO Center= 1.8D-01, -1.1D+00, 1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.857401 4 H s 32 2.825699 2 H s + 53 -1.970537 4 H s 33 -1.959885 2 H s + 51 -1.963471 4 H s 31 -1.944389 2 H s + 98 1.539840 6 Li s 50 1.152322 4 H s + 30 1.141147 2 H s 14 -1.032391 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.382459D+00 + MO Center= 1.8D-01, -1.3D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.063734 2 H s 52 -3.036724 4 H s + 31 -2.006507 2 H s 51 1.986295 4 H s + 33 -1.499811 2 H s 53 1.476618 4 H s + 30 1.173123 2 H s 50 -1.161323 4 H s + 97 -0.614447 6 Li pz 95 0.608133 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.222717D+00 + MO Center= 3.4D-01, 3.0D+00, 3.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.683482 1 Li s 148 0.614292 8 H s + 41 0.583907 3 H s 44 0.521245 3 H px + 46 0.519473 3 H pz 151 -0.520701 8 H px + 153 -0.519562 8 H pz 123 -0.448008 7 Li s + 65 -0.442216 5 Li s 42 -0.412773 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.543162D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.601390 8 H px 153 -0.603329 8 H pz + 44 0.582350 3 H px 46 -0.584614 3 H pz + 131 0.439590 7 Li s 73 -0.433470 5 Li s + 127 -0.419149 7 Li s 69 0.416920 5 Li s + 65 -0.398688 5 Li s 123 0.396149 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.563773D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.855456 8 H py 45 0.814045 3 H py + 123 0.764659 7 Li s 65 0.750124 5 Li s + 102 0.547473 6 Li s 6 -0.528132 1 Li s + 155 -0.433709 8 H py 48 -0.423283 3 H py + 98 -0.393796 6 Li s 27 0.388837 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.733252D+00 + MO Center= 1.8D-01, -1.2D+00, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.093303 2 H s 52 -1.097538 4 H s + 35 -0.794463 2 H py 55 0.797724 4 H py + 38 0.542591 2 H py 58 -0.544779 4 H py + 56 0.362448 4 H pz 34 -0.352408 2 H px + 97 -0.342927 6 Li pz 95 0.333992 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.752924D+00 + MO Center= 1.6D-01, -1.2D+00, 1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.885565 2 H s 52 0.881874 4 H s + 35 -0.801471 2 H py 94 -0.799213 6 Li s + 55 -0.792974 4 H py 38 0.554348 2 H py + 58 0.548445 4 H py 10 -0.451353 1 Li s + 95 0.449633 6 Li px 97 0.438690 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.806115D+00 + MO Center= -6.5D-02, -1.2D+00, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.510525 1 Li s 14 -1.201433 1 Li s + 36 -0.919889 2 H pz 102 0.807395 6 Li s + 32 -0.793471 2 H s 54 -0.749655 4 H px + 39 0.690796 2 H pz 65 0.684101 5 Li s + 123 0.643598 7 Li s 52 -0.636495 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.809416D+00 + MO Center= 3.5D-01, -1.2D+00, -4.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.959242 4 H px 52 0.861159 4 H s + 36 -0.792178 2 H pz 7 -0.764203 1 Li px + 32 -0.723972 2 H s 57 -0.719851 4 H px + 9 0.659285 1 Li pz 39 0.593821 2 H pz + 29 0.377075 1 Li dzz 24 -0.369042 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.824285D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646766 3 H px 46 -0.647972 3 H pz + 151 -0.630396 8 H px 153 0.631664 8 H pz + 47 -0.473891 3 H px 49 0.474827 3 H pz + 154 0.463265 8 H px 156 -0.464144 8 H pz + 52 0.274500 4 H s 32 -0.270911 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.836871D+00 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.927062 3 H py 152 -0.891300 8 H py + 48 -0.692965 3 H py 155 0.666810 8 H py + 98 0.611175 6 Li s 65 0.558362 5 Li s + 123 0.546219 7 Li s 10 -0.468487 1 Li s + 102 -0.369143 6 Li s 94 -0.359574 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.956495D+00 + MO Center= 5.3D-01, -1.3D+00, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.710011 6 Li s 56 0.930289 4 H pz + 59 -0.816579 4 H pz 65 -0.740175 5 Li s + 34 0.667164 2 H px 37 -0.581648 2 H px + 14 0.518273 1 Li s 98 -0.494033 6 Li s + 123 -0.453861 7 Li s 115 -0.437061 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.958591D+00 + MO Center= -1.8D-01, -1.2D+00, 4.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.006370 7 Li s 34 0.955559 2 H px + 37 -0.853226 2 H px 65 0.812633 5 Li s + 56 -0.701162 4 H pz 59 0.629352 4 H pz + 35 -0.429046 2 H py 38 0.385214 2 H py + 95 -0.370559 6 Li px 55 0.337389 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.289629D+00 + MO Center= -2.6D-01, -4.6D-01, -2.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.715956 5 Li s 123 2.692972 7 Li s + 94 2.253908 6 Li s 6 -1.932044 1 Li s + 60 -0.923640 5 Li s 118 -0.916270 7 Li s + 89 -0.733948 6 Li s 61 0.718066 5 Li s + 119 0.712637 7 Li s 88 -0.698052 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315054D+00 + MO Center= -5.1D-01, 9.0D-02, -4.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.330266 5 Li s 123 -3.338884 7 Li s + 60 -1.138913 5 Li s 118 1.141559 7 Li s + 73 0.963168 5 Li s 131 -0.964586 7 Li s + 61 0.885518 5 Li s 88 -0.886325 5 Li dzz + 119 -0.887488 7 Li s 141 0.888619 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.355341D+00 + MO Center= -6.3D-01, -9.7D-01, -6.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.371712 1 Li s 123 1.639286 7 Li s + 65 1.621979 5 Li s 14 1.264139 1 Li s + 1 -1.219518 1 Li s 94 -1.179088 6 Li s + 2 0.986186 1 Li s 10 -0.850475 1 Li s + 27 -0.854120 1 Li dyy 24 -0.821078 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.392331D+00 + MO Center= 4.2D-01, -1.4D+00, 4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.456198 6 Li s 6 2.507286 1 Li s + 89 -1.323096 6 Li s 90 1.087914 6 Li s + 112 -0.904781 6 Li dxx 115 -0.907351 6 Li dyy + 117 -0.905086 6 Li dzz 106 -0.861826 6 Li dxx + 111 -0.861781 6 Li dzz 1 -0.836717 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.035492D+00 + MO Center= 3.4D-01, 3.0D+00, 3.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.712829 8 H s 41 1.688248 3 H s + 102 -1.310057 6 Li s 14 1.148122 1 Li s + 47 0.969140 3 H px 49 0.966058 3 H pz + 154 0.964736 8 H px 156 0.961949 8 H pz + 44 -0.835405 3 H px 46 -0.832784 3 H pz alpha - beta orbital overlaps @@ -101054,98 +158406,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.704 0.912 0.741 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.715 0.912 0.748 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 19 18 21 19 - overlap 0.893 0.868 0.743 0.960 0.939 0.897 0.508 0.797 0.634 0.763 + beta 11 12 13 14 15 16 18 17 21 19 + overlap 0.888 0.738 0.866 0.965 0.936 0.891 0.531 0.805 0.630 0.795 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 22 23 26 27 25 28 30 29 - overlap 0.601 0.650 0.875 0.705 0.704 0.769 0.545 0.781 0.836 0.948 + beta 21 25 22 23 26 27 27 28 29 30 + overlap 0.613 0.675 0.900 0.665 0.719 0.579 0.532 0.793 0.950 0.819 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.923 0.954 0.896 0.945 0.711 0.926 0.614 0.734 0.966 0.836 + overlap 0.928 0.940 0.896 0.944 0.664 0.924 0.711 0.702 0.965 0.798 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 46 48 49 51 - overlap 0.977 0.786 0.950 0.727 0.868 0.874 0.551 0.695 0.796 0.964 + beta 41 43 42 46 45 47 44 48 49 51 + overlap 0.973 0.785 0.951 0.804 0.727 0.809 0.574 0.677 0.757 0.974 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 59 58 56 57 60 - overlap 0.645 0.910 0.700 0.879 0.904 0.691 0.875 0.699 0.945 0.933 + beta 53 50 52 54 55 56 58 59 57 60 + overlap 0.691 0.929 0.748 0.890 0.896 0.838 0.785 0.844 0.834 0.932 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.941 0.983 0.934 0.981 0.981 0.988 0.972 0.979 0.807 0.840 + beta 61 62 63 64 66 65 67 69 68 70 + overlap 0.926 0.985 0.920 0.983 0.966 0.974 0.973 0.779 0.979 0.813 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 79 77 78 80 - overlap 0.956 0.992 0.986 0.994 0.735 0.766 0.814 0.968 0.863 0.832 + beta 71 72 73 74 75 76 79 77 78 80 + overlap 0.958 0.992 0.987 0.994 0.840 0.853 0.767 0.819 0.967 0.822 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 84 87 88 86 89 90 - overlap 0.776 0.817 0.717 0.946 0.838 0.886 0.958 0.936 0.922 0.962 + beta 81 82 83 85 86 86 88 87 89 90 + overlap 0.796 0.818 0.687 0.948 0.746 0.613 0.856 0.876 0.884 0.956 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 94 93 96 95 97 98 99 101 - overlap 0.982 0.937 0.989 0.912 0.993 0.994 0.997 0.996 0.996 0.996 + beta 91 93 92 94 96 95 97 98 99 100 + overlap 0.975 0.935 0.882 0.897 0.956 0.955 0.998 0.995 0.996 0.930 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.996 0.999 0.995 0.997 0.986 0.996 0.988 0.999 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.929 0.998 0.998 0.999 0.994 0.996 0.990 0.994 0.994 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 118 119 121 122 - overlap 0.997 0.816 0.934 0.753 0.748 0.730 0.549 0.589 0.572 0.719 + beta 111 112 113 114 115 117 121 119 122 118 + overlap 0.997 0.755 0.944 0.748 0.795 0.665 0.738 0.809 0.605 0.677 alpha 121 122 123 124 125 126 127 128 129 130 beta 116 120 123 124 125 127 126 128 130 129 - overlap 0.727 0.552 0.751 0.892 0.776 0.974 0.911 0.976 0.994 0.995 + overlap 0.777 0.523 0.781 0.893 0.840 0.990 0.912 0.977 0.987 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.990 0.995 0.982 0.995 0.937 0.953 0.999 0.998 0.999 1.000 + overlap 0.984 0.996 0.981 0.997 0.944 0.961 0.999 0.996 0.997 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 147 149 151 - overlap 1.000 1.000 1.000 0.999 0.999 0.994 0.909 0.914 1.000 0.892 + beta 141 142 143 144 145 147 146 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.925 0.942 0.981 0.999 0.995 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.891 0.998 1.000 0.989 0.988 1.000 + beta 151 152 153 154 155 156 + overlap 0.995 0.998 1.000 0.985 0.983 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.33317302 y = -0.91152140 z = -0.33462554 + x = -0.35265320 y = -0.91438450 z = -0.35335407 moments of inertia (a.u.) ------------------ - 433.841083317843 9.278089170540 135.974908683950 - 9.278089170540 540.384935415638 10.343966872280 - 135.974908683950 10.343966872280 428.930350040884 + 433.450901419755 9.415609979034 135.796358855404 + 9.415609979034 545.466473072117 10.543566781443 + 135.796358855404 10.543566781443 428.964426464738 Multipole analysis of the density --------------------------------- @@ -101154,20 +158506,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.482243 3.343215 0.667532 -3.528504 - 1 0 1 0 -0.756317 4.053180 4.037260 -8.846757 - 1 0 0 1 0.471348 3.328914 0.681167 -3.538732 + 1 1 0 0 0.440668 3.445286 0.732010 -3.736628 + 1 0 1 0 -0.748319 4.091564 4.037463 -8.877346 + 1 0 0 1 0.417693 3.411138 0.745381 -3.738825 - 2 2 0 0 -0.509423 -70.194984 -52.292251 121.977812 - 2 1 1 0 -0.025598 -1.649738 -1.505809 3.129949 - 2 1 0 1 -11.940533 23.153935 25.806874 -60.901343 - 2 0 2 0 -10.033179 -69.496842 -63.112021 122.575683 - 2 0 1 1 -0.121333 -1.524381 -1.435538 2.838586 - 2 0 0 2 -0.113741 -71.141699 -53.245093 124.273051 + 2 2 0 0 -0.231543 -70.851602 -52.826554 123.446613 + 2 1 1 0 -0.153033 -2.018660 -1.815105 3.680732 + 2 1 0 1 -11.960400 22.927837 25.738147 -60.626384 + 2 0 2 0 -10.326516 -69.076506 -62.716696 121.466686 + 2 0 1 1 -0.248765 -1.866505 -1.722833 3.340573 + 2 0 0 2 0.163194 -71.666379 -53.762934 125.592507 Line search: - step= 1.00 grad=-3.1D-04 hess= 4.4D-05 energy= -29.703331 mode=downhill - new step= 3.55 predicted energy= -29.703618 + step= 1.00 grad=-3.8D-04 hess= 7.8D-05 energy= -29.703650 mode=downhill + new step= 2.43 predicted energy= -29.703808 -------- Step 23 @@ -101181,14 +158533,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.07216995 -1.43774352 -1.06385225 - 2 h 1.0000 -0.97248461 -1.30358153 1.33121957 - 3 h 1.0000 0.03344073 3.04114191 0.04772149 - 4 h 1.0000 1.32032534 -1.29225250 -1.00297925 - 5 li 3.0000 1.45858689 0.11428472 -2.48787224 - 6 li 3.0000 1.08306421 -1.51642088 1.05904777 - 7 li 3.0000 -2.46252490 0.09519772 1.49689635 - 8 h 1.0000 0.63650878 3.00956620 0.64877803 + 1 li 3.0000 -1.06198858 -1.44091808 -1.05255533 + 2 h 1.0000 -0.98443576 -1.29930233 1.30864110 + 3 h 1.0000 0.05251590 3.02505533 0.06600322 + 4 h 1.0000 1.29477564 -1.28650792 -1.01871357 + 5 li 3.0000 1.44738265 0.11215991 -2.49621975 + 6 li 3.0000 1.10644151 -1.47668021 1.08258307 + 7 li 3.0000 -2.47338196 0.09334804 1.48369834 + 8 h 1.0000 0.64343710 2.98303737 0.65552241 Atomic Mass ----------- @@ -101197,13 +158549,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.8782373615 + Effective nuclear repulsion energy (a.u.) 16.9053812810 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.7063970313 -9.0313251970 -3.7087786079 + -3.6629433092 -8.9081467030 -3.6585622007 NWChem DFT Module @@ -101237,9 +158589,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -101263,7 +158615,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -101275,1956 +158627,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1677.0 - Time prior to 1st pass: 1677.0 + Time after variat. SCF: 116.9 + Time prior to 1st pass: 116.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7035341121 -4.66D+01 4.47D-04 9.28D-05 1681.0 - 1.64D-04 8.38D-05 - d= 0,ls=0.0,diis 2 -29.7036138870 -7.98D-05 1.78D-04 1.59D-05 1684.9 - 6.36D-05 1.49D-05 - d= 0,ls=0.0,diis 3 -29.7036276998 -1.38D-05 1.02D-04 1.29D-06 1689.0 - 1.08D-05 1.15D-06 - d= 0,ls=0.0,diis 4 -29.7036287406 -1.04D-06 4.05D-05 3.32D-07 1693.0 - 6.27D-06 2.11D-07 - d= 0,ls=0.0,diis 5 -29.7036288253 -8.48D-08 2.74D-05 2.51D-07 1697.1 - 3.29D-06 9.58D-08 - d= 0,ls=0.0,diis 6 -29.7036293735 -5.48D-07 9.86D-06 3.28D-08 1701.3 - 2.01D-06 1.48D-08 + d= 0,ls=0.0,diis 1 -29.7037663112 -4.66D+01 5.03D-04 2.96D-05 117.2 + 1.72D-04 2.66D-05 + d= 0,ls=0.0,diis 2 -29.7038034425 -3.71D-05 1.18D-04 4.37D-06 117.4 + 3.57D-05 3.61D-06 + d= 0,ls=0.0,diis 3 -29.7038072671 -3.82D-06 6.81D-05 8.78D-07 117.6 + 1.28D-05 8.07D-07 + d= 0,ls=0.0,diis 4 -29.7038081505 -8.83D-07 3.99D-05 2.31D-07 117.9 + 4.58D-06 1.17D-07 + d= 0,ls=0.0,diis 5 -29.7038082404 -8.99D-08 2.29D-05 1.89D-07 118.1 + 2.70D-06 7.52D-08 + d= 0,ls=0.0,diis 6 -29.7038086943 -4.54D-07 7.59D-06 1.33D-08 118.3 + 1.24D-06 6.79D-09 - Total DFT energy = -29.703629373478 - One electron energy = -72.495353634336 - Coulomb energy = 31.744630275141 - Exchange-Corr. energy = -5.831143375788 - Nuclear repulsion energy = 16.878237361505 + Total DFT energy = -29.703808694314 + One electron energy = -72.544763564305 + Coulomb energy = 31.769177675907 + Exchange-Corr. energy = -5.833604086958 + Nuclear repulsion energy = 16.905381281041 - Numeric. integr. density = 15.000006739462 + Numeric. integr. density = 15.000002316196 - Total iterative time = 24.4s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783594D+00 - MO Center= 1.5D+00, 1.1D-01, -2.5D+00, r^2= 1.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.782671D+00 + MO Center= 1.4D+00, 1.1D-01, -2.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587129 5 Li s 61 0.435845 5 Li s + 60 0.587256 5 Li s 61 0.435960 5 Li s + 65 0.090967 5 Li s 131 0.041444 7 Li s + 83 -0.036501 5 Li dxx 86 -0.036059 5 Li dyy + 88 -0.036227 5 Li dzz 73 -0.031887 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783547D+00 - MO Center= -2.5D+00, 9.6D-02, 1.5D+00, r^2= 1.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.782588D+00 + MO Center= -2.5D+00, 9.4D-02, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587127 7 Li s 119 0.435864 7 Li s + 118 0.587265 7 Li s 119 0.435952 7 Li s + 123 0.091033 7 Li s 73 0.042393 5 Li s + 146 -0.036574 7 Li dzz 141 -0.036180 7 Li dxx + 144 -0.036022 7 Li dyy 131 -0.033194 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.765512D+00 + Vector 3 Occ=1.000000D+00 E=-1.768955D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587234 6 Li s 90 0.435089 6 Li s + 89 0.587324 6 Li s 90 0.435195 6 Li s + 94 0.088642 6 Li s 112 -0.039790 6 Li dxx + 117 -0.039666 6 Li dzz 115 -0.036093 6 Li dyy + 98 0.028190 6 Li s 14 -0.025828 1 Li s + 102 -0.025950 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759895D+00 + Vector 4 Occ=1.000000D+00 E=-1.757817D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588016 1 Li s 2 0.431851 1 Li s + 1 0.588060 1 Li s 2 0.431908 1 Li s + 6 0.105951 1 Li s 24 -0.046627 1 Li dxx + 29 -0.046614 1 Li dzz 27 -0.044014 1 Li dyy + 10 0.043001 1 Li s 14 -0.040054 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.695155D-01 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.719461D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.245997 3 H s 148 0.247135 8 H s - 42 0.196803 3 H s 149 0.193173 8 H s - 40 0.180617 3 H s 147 0.180756 8 H s - 14 -0.163710 1 Li s + 41 0.245691 3 H s 148 0.246835 8 H s + 42 0.193617 3 H s 149 0.192789 8 H s + 40 0.181859 3 H s 147 0.182099 8 H s + 14 -0.170869 1 Li s 73 0.092005 5 Li s + 131 0.092011 7 Li s 43 -0.030704 3 H s - Vector 6 Occ=1.000000D+00 E=-2.886682D-01 - MO Center= 8.4D-02, -1.2D+00, 7.4D-02, r^2= 4.0D+00 + Vector 6 Occ=1.000000D+00 E=-2.890471D-01 + MO Center= 7.9D-02, -1.2D+00, 5.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.236774 2 H s 52 0.237282 4 H s - 94 0.231231 6 Li s 6 0.195022 1 Li s - 31 0.166153 2 H s 51 0.166334 4 H s + 52 0.237247 4 H s 32 0.234971 2 H s + 94 0.233351 6 Li s 6 0.192520 1 Li s + 51 0.166971 4 H s 31 0.165849 2 H s + 65 0.125822 5 Li s 123 0.125284 7 Li s + 50 0.112091 4 H s 30 0.111352 2 H s - Vector 7 Occ=1.000000D+00 E=-2.612866D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.610465D-01 + MO Center= 9.4D-02, -1.2D+00, 9.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.290094 2 H s 52 -0.290015 4 H s - 31 0.187845 2 H s 51 -0.187680 4 H s - 65 -0.159362 5 Li s 123 0.159546 7 Li s + 32 0.290308 2 H s 52 -0.289426 4 H s + 31 0.188450 2 H s 51 -0.187542 4 H s + 123 0.160324 7 Li s 65 -0.159263 5 Li s + 30 0.123668 2 H s 50 -0.123042 4 H s + 61 0.058951 5 Li s 119 -0.059057 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.684410D-01 - MO Center= -1.3D+00, -6.9D-02, -1.3D+00, r^2= 8.2D+00 + Vector 8 Occ=1.000000D+00 E=-1.676837D-01 + MO Center= -1.3D+00, -6.0D-02, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.491284 1 Li s 102 -0.440413 6 Li s - 10 0.437777 1 Li s 6 0.215858 1 Li s - 65 0.215621 5 Li s 123 0.215886 7 Li s - 98 -0.187504 6 Li s + 14 0.468407 1 Li s 10 0.438755 1 Li s + 102 -0.429491 6 Li s 123 0.219924 7 Li s + 65 0.217527 5 Li s 6 0.206161 1 Li s + 98 -0.185654 6 Li s 66 -0.144946 5 Li px + 126 -0.144410 7 Li pz 94 -0.139097 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.434460D-01 - MO Center= -1.1D+00, 5.1D-01, -1.1D+00, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.428569D-01 + MO Center= -1.1D+00, 5.3D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.470401 5 Li s 131 -0.470507 7 Li s - 69 0.378124 5 Li s 127 -0.376887 7 Li s - 65 0.324250 5 Li s 123 -0.323384 7 Li s + 73 0.491016 5 Li s 131 -0.491847 7 Li s + 69 0.382513 5 Li s 127 -0.378626 7 Li s + 65 0.323097 5 Li s 123 -0.321665 7 Li s + 124 0.143061 7 Li px 68 -0.141540 5 Li pz + 53 -0.136854 4 H s 33 0.135252 2 H s - Vector 10 Occ=0.000000D+00 E=-1.308573D-01 - MO Center= 4.4D-01, 1.5D-01, 4.4D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.310515D-01 + MO Center= 5.9D-01, 1.1D-01, 5.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.769351 6 Li s 14 -0.355419 1 Li s - 69 0.309557 5 Li s 127 0.310244 7 Li s - 6 -0.265779 1 Li s 94 0.193873 6 Li s - 70 0.189252 5 Li px 130 0.189388 7 Li pz - 123 0.178917 7 Li s 65 0.177520 5 Li s + 102 0.827111 6 Li s 14 -0.304827 1 Li s + 69 0.302891 5 Li s 127 0.302409 7 Li s + 6 -0.255827 1 Li s 94 0.220751 6 Li s + 70 0.182915 5 Li px 130 0.181141 7 Li pz + 43 -0.170330 3 H s 123 0.170267 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.204798D-01 - MO Center= -3.8D-01, -2.4D+00, -3.9D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.200880D-01 + MO Center= -3.6D-01, -2.4D+00, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.018464 1 Li s 73 -0.937528 5 Li s - 131 -0.940535 7 Li s 98 0.345087 6 Li s - 16 0.248696 1 Li py 102 0.203578 6 Li s - 15 0.195505 1 Li px 17 0.194428 1 Li pz - 12 -0.192984 1 Li py 33 -0.174530 2 H s + 14 2.055906 1 Li s 131 -0.993637 7 Li s + 73 -0.979381 5 Li s 98 0.313885 6 Li s + 16 0.263978 1 Li py 102 0.257764 6 Li s + 10 0.198151 1 Li s 12 -0.191386 1 Li py + 17 0.190573 1 Li pz 15 0.188609 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.131530D-01 - MO Center= 8.4D-01, -5.7D-01, 8.4D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.136666D-01 + MO Center= 7.2D-01, -5.0D-01, 6.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.217272 6 Li s 14 -0.896724 1 Li s - 131 -0.648556 7 Li s 73 -0.612173 5 Li s - 98 0.321434 6 Li s 10 0.310354 1 Li s - 103 -0.286255 6 Li px 105 -0.279667 6 Li pz - 99 0.263625 6 Li px 101 0.254901 6 Li pz + 102 2.062644 6 Li s 14 -0.854273 1 Li s + 73 -0.595144 5 Li s 131 -0.588637 7 Li s + 10 0.314314 1 Li s 98 0.309696 6 Li s + 103 -0.264628 6 Li px 105 -0.260123 6 Li pz + 94 0.252638 6 Li s 99 0.251869 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.129060D-01 - MO Center= 3.2D-01, 9.1D-02, 3.0D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.127175D-01 + MO Center= 3.3D-01, 6.4D-02, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.394526 5 Li s 131 -1.378544 7 Li s - 33 0.393782 2 H s 53 -0.388045 4 H s - 17 0.376493 1 Li pz 15 -0.365696 1 Li px - 70 0.351655 5 Li px 130 -0.345697 7 Li pz - 69 0.233611 5 Li s 127 -0.230506 7 Li s + 73 1.426565 5 Li s 131 -1.421831 7 Li s + 33 0.408814 2 H s 53 -0.410444 4 H s + 15 -0.383023 1 Li px 17 0.384317 1 Li pz + 70 0.344678 5 Li px 130 -0.344442 7 Li pz + 69 0.229580 5 Li s 127 -0.229253 7 Li s - Vector 14 Occ=0.000000D+00 E=-9.534299D-02 - MO Center= 7.4D-01, -3.9D-01, 7.2D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.515797D-02 + MO Center= 7.7D-01, -3.6D-01, 7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.922674 1 Li s 102 -2.339262 6 Li s - 150 -0.908120 8 H s 43 0.804406 3 H s - 104 -0.521334 6 Li py 100 -0.516426 6 Li py - 15 0.441660 1 Li px 17 0.433540 1 Li pz - 103 0.375233 6 Li px 73 -0.365151 5 Li s + 14 2.805942 1 Li s 102 -2.340774 6 Li s + 150 -0.915328 8 H s 43 0.807030 3 H s + 100 -0.526962 6 Li py 104 -0.527488 6 Li py + 15 0.423186 1 Li px 17 0.417086 1 Li pz + 103 0.377266 6 Li px 105 0.368047 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.257572D-02 - MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.239392D-02 + MO Center= -4.6D-01, -1.2D+00, -4.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.434284 5 Li py 129 -0.436001 7 Li py - 131 0.430804 7 Li s 73 -0.417940 5 Li s - 33 -0.277531 2 H s 53 0.276361 4 H s - 75 0.276230 5 Li py 133 -0.276692 7 Li py - 99 -0.253268 6 Li px 101 0.253987 6 Li pz + 131 0.474996 7 Li s 73 -0.460152 5 Li s + 71 0.436480 5 Li py 129 -0.433225 7 Li py + 75 0.282033 5 Li py 133 -0.280858 7 Li py + 53 0.259913 4 H s 33 -0.256600 2 H s + 101 0.247053 6 Li pz 72 0.244146 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.518390D-02 - MO Center= -3.3D-03, 1.5D+00, 1.6D-02, r^2= 3.3D+01 + Vector 16 Occ=0.000000D+00 E=-8.506481D-02 + MO Center= 7.9D-04, 1.5D+00, 2.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.134083 1 Li s 73 -0.934778 5 Li s - 131 -0.930813 7 Li s 150 -0.732922 8 H s - 10 -0.641680 1 Li s 69 0.630578 5 Li s - 127 0.631139 7 Li s 16 0.537442 1 Li py - 43 0.513055 3 H s 71 -0.449831 5 Li py + 14 1.228172 1 Li s 73 -0.942930 5 Li s + 131 -0.930547 7 Li s 150 -0.762313 8 H s + 10 -0.642883 1 Li s 69 0.638871 5 Li s + 127 0.635185 7 Li s 16 0.540750 1 Li py + 43 0.523889 3 H s 71 -0.442187 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.842393D-02 - MO Center= -5.7D-01, -7.4D-01, -5.7D-01, r^2= 3.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.834703D-02 + MO Center= -4.8D-01, -8.2D-01, -4.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.424364 1 Li s 73 -1.615810 5 Li s - 131 -1.610067 7 Li s 33 -1.080277 2 H s - 53 -1.083544 4 H s 69 0.704449 5 Li s - 127 0.705307 7 Li s 10 0.683346 1 Li s - 128 0.613071 7 Li px 72 0.608909 5 Li pz + 14 3.286134 1 Li s 73 -1.564460 5 Li s + 131 -1.541874 7 Li s 33 -1.092069 2 H s + 53 -1.096754 4 H s 69 0.721814 5 Li s + 127 0.716888 7 Li s 10 0.649549 1 Li s + 72 0.626557 5 Li pz 128 0.628505 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.420619D-02 - MO Center= 5.5D-01, -6.7D-01, 5.8D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.415636D-02 + MO Center= 5.9D-01, -7.1D-01, 6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.446388 2 H s 53 -1.448671 4 H s - 101 -0.692234 6 Li pz 99 0.679931 6 Li px - 69 0.668862 5 Li s 72 0.669610 5 Li pz - 127 -0.666397 7 Li s 128 -0.658244 7 Li px - 103 0.547287 6 Li px 105 -0.528370 6 Li pz + 53 -1.433554 4 H s 33 1.415920 2 H s + 101 -0.716819 6 Li pz 99 0.696486 6 Li px + 69 0.647228 5 Li s 72 0.637625 5 Li pz + 127 -0.628486 7 Li s 128 -0.620031 7 Li px + 103 0.610013 6 Li px 105 -0.573289 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.330879D-02 - MO Center= -9.6D-01, -1.5D+00, -9.9D-01, r^2= 4.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.335090D-02 + MO Center= -5.4D-01, -1.5D+00, -6.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.596487 1 Li s 102 -5.497327 6 Li s - 73 -2.972389 5 Li s 131 -2.983594 7 Li s - 98 1.025291 6 Li s 15 0.869954 1 Li px - 17 0.862541 1 Li pz 103 0.857167 6 Li px - 105 0.861368 6 Li pz 150 -0.756351 8 H s + 14 11.331560 1 Li s 102 -5.155576 6 Li s + 131 -3.105394 7 Li s 73 -3.086554 5 Li s + 98 1.203468 6 Li s 15 0.851126 1 Li px + 17 0.846111 1 Li pz 105 0.801805 6 Li pz + 103 0.778916 6 Li px 10 -0.726454 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.107285D-02 - MO Center= -1.1D+00, 8.3D-01, -1.1D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.081273D-02 + MO Center= -1.4D+00, 8.1D-01, -1.4D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.260456 6 Li s 73 -3.434351 5 Li s - 131 -3.427187 7 Li s 104 1.131739 6 Li py - 98 1.120483 6 Li s 43 -0.980182 3 H s - 150 0.896128 8 H s 76 -0.726870 5 Li pz - 132 -0.724848 7 Li px 103 -0.707871 6 Li px + 102 5.392064 6 Li s 73 -3.230085 5 Li s + 131 -3.208033 7 Li s 104 1.068215 6 Li py + 43 -0.988331 3 H s 150 0.947369 8 H s + 98 0.932879 6 Li s 103 -0.759022 6 Li px + 105 -0.755595 6 Li pz 76 -0.673569 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.654995D-02 - MO Center= -3.8D-01, -1.9D+00, -3.9D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.626133D-02 + MO Center= -2.6D-01, -1.9D+00, -3.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.199140 1 Li s 102 -3.422321 6 Li s - 10 1.168332 1 Li s 73 -1.091471 5 Li s - 131 -1.073079 7 Li s 16 0.995062 1 Li py - 104 -0.927281 6 Li py 74 0.767109 5 Li px - 134 0.755137 7 Li pz 150 -0.677567 8 H s + 102 3.621412 6 Li s 14 -3.262418 1 Li s + 10 -1.036909 1 Li s 104 0.967695 6 Li py + 16 -0.878648 1 Li py 74 -0.715107 5 Li px + 134 -0.664878 7 Li pz 150 0.655427 8 H s + 73 0.557399 5 Li s 33 -0.539115 2 H s - Vector 22 Occ=0.000000D+00 E=-6.577194D-02 - MO Center= -1.8D+00, 1.8D+00, -1.8D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.548300D-02 + MO Center= -1.9D+00, 1.9D+00, -1.8D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.876344 7 Li s 73 1.853741 5 Li s - 69 -1.426751 5 Li s 127 1.422890 7 Li s - 134 0.792016 7 Li pz 74 -0.786556 5 Li px - 75 0.451889 5 Li py 133 -0.452722 7 Li py - 71 0.429395 5 Li py 129 -0.426571 7 Li py + 131 -2.107880 7 Li s 73 2.026120 5 Li s + 69 -1.447777 5 Li s 127 1.445802 7 Li s + 134 0.806249 7 Li pz 74 -0.761097 5 Li px + 75 0.443467 5 Li py 71 0.435494 5 Li py + 133 -0.428588 7 Li py 129 -0.416306 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.305586D-02 - MO Center= 5.5D-01, 6.1D-01, 5.6D-01, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-6.290393D-02 + MO Center= 4.5D-01, 6.3D-01, 4.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.493303 6 Li pz 103 -1.470384 6 Li px - 17 -1.390516 1 Li pz 15 1.370816 1 Li px - 132 -1.091721 7 Li px 76 1.084526 5 Li pz - 74 0.960607 5 Li px 134 -0.959937 7 Li pz - 101 0.803883 6 Li pz 13 -0.797613 1 Li pz + 105 -1.468640 6 Li pz 103 1.441654 6 Li px + 17 1.317915 1 Li pz 15 -1.305351 1 Li px + 132 1.151540 7 Li px 76 -1.132361 5 Li pz + 74 -0.940609 5 Li px 134 0.922958 7 Li pz + 131 0.895204 7 Li s 73 -0.842140 5 Li s - Vector 24 Occ=0.000000D+00 E=-6.100391D-02 - MO Center= -2.4D-01, 1.1D+00, -2.3D-01, r^2= 5.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.063175D-02 + MO Center= -1.5D-01, 1.1D+00, -1.4D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.688299 1 Li s 73 -6.949913 5 Li s - 131 -6.948981 7 Li s 10 4.236644 1 Li s - 76 -1.799803 5 Li pz 132 -1.789525 7 Li px - 69 -1.561010 5 Li s 127 -1.564082 7 Li s - 134 1.488488 7 Li pz 74 1.468339 5 Li px + 14 14.019570 1 Li s 73 -7.136767 5 Li s + 131 -7.113197 7 Li s 10 4.385428 1 Li s + 76 -1.808382 5 Li pz 132 -1.783778 7 Li px + 69 -1.577195 5 Li s 127 -1.581993 7 Li s + 134 1.520106 7 Li pz 74 1.502093 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.792751D-02 - MO Center= 1.7D+00, -1.6D+00, 1.6D+00, r^2= 5.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.820076D-02 + MO Center= 1.2D+00, -1.6D+00, 1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.837447 1 Li s 73 -4.325759 5 Li s - 131 -4.309586 7 Li s 98 -2.329598 6 Li s - 16 1.167508 1 Li py 102 -1.082554 6 Li s - 103 1.059317 6 Li px 105 1.039186 6 Li pz - 33 0.915152 2 H s 53 0.918312 4 H s + 14 8.704691 1 Li s 73 -4.568712 5 Li s + 131 -4.558705 7 Li s 98 -2.149547 6 Li s + 16 1.296844 1 Li py 53 0.945696 4 H s + 33 0.937590 2 H s 134 0.848248 7 Li pz + 74 0.828824 5 Li px 99 0.764428 6 Li px - Vector 26 Occ=0.000000D+00 E=-5.508427D-02 - MO Center= -1.0D+00, -1.3D-01, -1.1D+00, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.471068D-02 + MO Center= -8.5D-01, -1.3D-01, -9.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.455697 6 Li s 14 -9.110883 1 Li s - 131 -7.302023 7 Li s 73 -6.891956 5 Li s - 105 -3.836599 6 Li pz 103 -3.682325 6 Li px - 15 -3.534390 1 Li px 17 -2.953785 1 Li pz - 16 2.369278 1 Li py 98 2.255376 6 Li s + 102 23.413729 6 Li s 14 -9.228974 1 Li s + 131 -7.266926 7 Li s 73 -6.756102 5 Li s + 105 -3.922391 6 Li pz 103 -3.728099 6 Li px + 15 -3.538585 1 Li px 17 -2.852882 1 Li pz + 98 2.404627 6 Li s 16 2.261446 1 Li py - Vector 27 Occ=0.000000D+00 E=-5.470066D-02 + Vector 27 Occ=0.000000D+00 E=-5.441856D-02 MO Center= -1.1D+00, -2.5D+00, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.044509 1 Li pz 15 -3.507614 1 Li px - 73 3.370351 5 Li s 131 -2.310710 7 Li s - 103 1.839485 6 Li px 102 -1.763486 6 Li s - 105 -1.298294 6 Li pz 132 1.034582 7 Li px - 76 -0.842168 5 Li pz 14 0.691475 1 Li s + 17 4.120001 1 Li pz 73 3.659793 5 Li s + 15 -3.520343 1 Li px 131 -2.430074 7 Li s + 102 -2.032800 6 Li s 103 1.871498 6 Li px + 105 -1.236469 6 Li pz 132 1.007572 7 Li px + 14 0.786220 1 Li s 76 -0.773527 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.947558D-02 - MO Center= 6.7D-01, -1.8D+00, 6.5D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.932438D-02 + MO Center= 6.3D-01, -1.6D+00, 6.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.412910 1 Li s 104 1.434768 6 Li py - 16 1.403509 1 Li py 75 -1.034481 5 Li py - 133 -1.021052 7 Li py 131 -0.973749 7 Li s - 73 -0.910333 5 Li s 150 -0.900075 8 H s - 43 0.601196 3 H s 74 0.450222 5 Li px + 14 1.763823 1 Li s 104 1.388977 6 Li py + 16 1.113977 1 Li py 75 -1.076035 5 Li py + 133 -1.064021 7 Li py 150 -0.888191 8 H s + 102 -0.869580 6 Li s 43 0.633895 3 H s + 132 0.574901 7 Li px 76 0.560996 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.681360D-02 - MO Center= -2.3D-01, -1.3D+00, -3.0D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.636288D-02 + MO Center= -1.9D-01, -1.3D+00, -2.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.597250 7 Li s 73 -1.247780 5 Li s - 134 -1.195323 7 Li pz 74 1.166031 5 Li px - 132 1.169844 7 Li px 76 -1.116846 5 Li pz - 75 -1.069209 5 Li py 133 1.072740 7 Li py - 15 -0.695641 1 Li px 17 0.601786 1 Li pz + 75 1.185396 5 Li py 133 -1.181168 7 Li py + 132 -1.126493 7 Li px 15 1.054765 1 Li px + 134 1.024129 7 Li pz 76 1.016220 5 Li pz + 74 -0.988834 5 Li px 131 -0.897954 7 Li s + 17 -0.888423 1 Li pz 69 -0.621497 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.653345D-02 - MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.608833D-02 + MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.068209 1 Li s 73 -9.214971 5 Li s - 131 -9.197333 7 Li s 16 3.771081 1 Li py - 102 3.093595 6 Li s 17 2.714121 1 Li pz - 15 2.697334 1 Li px 76 -2.146403 5 Li pz - 132 -2.099607 7 Li px 104 1.011213 6 Li py + 14 17.067346 1 Li s 73 -9.169477 5 Li s + 131 -9.189586 7 Li s 16 3.927011 1 Li py + 17 2.800244 1 Li pz 15 2.732476 1 Li px + 76 -2.099205 5 Li pz 102 2.053899 6 Li s + 132 -2.026179 7 Li px 33 -1.025177 2 H s - Vector 31 Occ=0.000000D+00 E=-3.939479D-02 - MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.901254D-02 + MO Center= -3.5D-01, -1.3D+00, -3.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.130280 7 Li s 73 25.916656 5 Li s - 17 8.905976 1 Li pz 15 -8.769689 1 Li px - 134 4.584074 7 Li pz 74 -4.511418 5 Li px - 75 -3.802502 5 Li py 133 3.803958 7 Li py - 69 2.951456 5 Li s 127 -2.956604 7 Li s + 73 25.312686 5 Li s 131 -25.386825 7 Li s + 17 8.698277 1 Li pz 15 -8.552434 1 Li px + 134 4.355052 7 Li pz 74 -4.305456 5 Li px + 75 -3.692726 5 Li py 133 3.678029 7 Li py + 69 3.042530 5 Li s 127 -3.042963 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.737197D-02 - MO Center= 5.0D-01, -1.2D+00, 4.9D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.670103D-02 + MO Center= 5.3D-01, -1.2D+00, 5.3D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.137971 1 Li s 73 -21.099769 5 Li s - 131 -20.876684 7 Li s 102 18.595460 6 Li s - 76 -3.853301 5 Li pz 132 -3.800759 7 Li px - 104 3.072443 6 Li py 75 3.047475 5 Li py - 133 2.983803 7 Li py 134 2.960271 7 Li pz + 14 24.912543 1 Li s 73 -20.812683 5 Li s + 131 -20.872583 7 Li s 102 17.520953 6 Li s + 76 -3.860078 5 Li pz 132 -3.832781 7 Li px + 104 3.016387 6 Li py 75 2.968671 5 Li py + 133 2.944415 7 Li py 134 2.915621 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.346914D-02 - MO Center= -9.1D-01, -6.1D-01, -9.0D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-3.297492D-02 + MO Center= -8.7D-01, -5.4D-01, -8.7D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.974200 1 Li s 102 -18.648244 6 Li s - 131 -12.168551 7 Li s 73 -12.099767 5 Li s - 16 6.247953 1 Li py 74 4.213605 5 Li px - 134 4.217786 7 Li pz 15 3.025428 1 Li px - 17 3.024764 1 Li pz 104 -2.471878 6 Li py + 14 42.640480 1 Li s 102 -17.591168 6 Li s + 131 -12.044752 7 Li s 73 -11.939718 5 Li s + 16 6.182973 1 Li py 74 4.173366 5 Li px + 134 4.163638 7 Li pz 15 2.688266 1 Li px + 17 2.680205 1 Li pz 104 -2.410877 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.101184D-02 - MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.111609D-02 + MO Center= 1.5D+00, -1.6D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.468933 6 Li pz 103 4.416725 6 Li px - 73 -2.700850 5 Li s 131 2.636991 7 Li s - 74 -2.400926 5 Li px 134 2.394111 7 Li pz - 17 1.635314 1 Li pz 15 -1.571420 1 Li px - 132 1.490032 7 Li px 76 -1.454852 5 Li pz + 105 -4.167224 6 Li pz 103 4.139536 6 Li px + 134 2.785356 7 Li pz 74 -2.754814 5 Li px + 17 2.210116 1 Li pz 15 -2.083730 1 Li px + 101 1.373416 6 Li pz 99 -1.365500 6 Li px + 53 1.095058 4 H s 132 1.078662 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.848997D-02 - MO Center= -1.1D+00, -7.6D-01, -1.1D+00, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.769299D-02 + MO Center= -1.1D+00, -7.9D-01, -1.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.259133 1 Li s 102 -20.035926 6 Li s - 73 -8.291452 5 Li s 131 -7.217392 7 Li s - 15 6.688935 1 Li px 17 6.352211 1 Li pz - 103 4.077873 6 Li px 105 3.936495 6 Li pz - 10 -3.694335 1 Li s 104 2.205048 6 Li py + 14 36.311951 1 Li s 102 -20.342178 6 Li s + 73 -8.963750 5 Li s 15 6.848269 1 Li px + 131 -6.284229 7 Li s 17 6.152039 1 Li pz + 103 4.201370 6 Li px 10 -3.892173 1 Li s + 105 3.904024 6 Li pz 104 2.137163 6 Li py - Vector 36 Occ=0.000000D+00 E=-2.746088D-02 - MO Center= -1.0D+00, 1.4D+00, -1.0D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.657737D-02 + MO Center= -1.1D+00, 1.3D+00, -1.1D+00, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.618538 7 Li s 73 29.366892 5 Li s - 17 6.077091 1 Li pz 76 5.971033 5 Li pz - 132 -5.997298 7 Li px 15 -5.775448 1 Li px - 75 -4.245179 5 Li py 133 4.215012 7 Li py - 134 4.080433 7 Li pz 74 -3.962542 5 Li px + 131 -30.540740 7 Li s 73 29.905710 5 Li s + 17 6.375211 1 Li pz 132 -6.210921 7 Li px + 76 6.097257 5 Li pz 15 -5.741816 1 Li px + 75 -4.307075 5 Li py 133 4.300517 7 Li py + 134 4.031734 7 Li pz 74 -3.880451 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.418657D-02 - MO Center= 2.2D+00, -1.4D+00, 2.1D+00, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.322802D-02 + MO Center= 2.6D+00, -1.2D+00, 2.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 48.748549 6 Li s 14 -43.854682 1 Li s - 103 -8.847991 6 Li px 105 -8.703609 6 Li pz - 15 -5.784098 1 Li px 17 -5.712736 1 Li pz - 33 2.664315 2 H s 53 2.669494 4 H s - 10 -2.552216 1 Li s 104 2.434030 6 Li py + 102 38.894208 6 Li s 14 -26.910798 1 Li s + 103 -7.502159 6 Li px 105 -7.343493 6 Li pz + 131 -5.818725 7 Li s 73 -5.665674 5 Li s + 15 -3.703291 1 Li px 17 -3.592305 1 Li pz + 33 2.810892 2 H s 53 2.823216 4 H s - Vector 38 Occ=0.000000D+00 E=-2.357618D-02 - MO Center= -3.9D-01, -6.3D-02, -3.9D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.293747D-02 + MO Center= -5.5D-01, -9.6D-02, -5.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.321934 1 Li s 102 -11.504704 6 Li s - 10 9.697531 1 Li s 73 -6.878135 5 Li s - 131 -6.888780 7 Li s 69 -4.873646 5 Li s - 127 -4.877272 7 Li s 15 3.214696 1 Li px - 17 3.184550 1 Li pz 12 2.870488 1 Li py + 14 38.495411 1 Li s 102 -26.606192 6 Li s + 10 10.284714 1 Li s 131 -6.065403 7 Li s + 73 -5.953306 5 Li s 15 4.922059 1 Li px + 17 4.901556 1 Li pz 69 -4.192499 5 Li s + 127 -4.177083 7 Li s 103 4.139808 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.070038D-02 - MO Center= -6.1D-02, 1.3D+00, -5.6D-02, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.990668D-02 + MO Center= -8.2D-02, 1.3D+00, -3.7D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.239236 7 Li s 73 15.151225 5 Li s - 17 7.157101 1 Li pz 15 -6.996873 1 Li px - 69 -4.732583 5 Li s 127 4.746067 7 Li s - 75 -3.417872 5 Li py 133 3.405037 7 Li py - 13 -3.035693 1 Li pz 134 3.040881 7 Li pz + 73 15.955251 5 Li s 131 -15.946842 7 Li s + 17 7.411134 1 Li pz 15 -7.250910 1 Li px + 127 4.764626 7 Li s 69 -4.682793 5 Li s + 75 -3.531465 5 Li py 133 3.518658 7 Li py + 134 3.125409 7 Li pz 74 -3.084481 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.950379D-02 - MO Center= 9.8D-01, -5.1D-01, 9.7D-01, r^2= 6.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.928849D-02 + MO Center= 8.1D-01, -5.3D-01, 7.9D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.630398 1 Li s 102 -18.973390 6 Li s - 73 -13.848912 5 Li s 131 -13.872879 7 Li s - 98 -8.372757 6 Li s 16 5.550367 1 Li py - 15 4.893543 1 Li px 17 4.801963 1 Li pz - 134 3.299408 7 Li pz 74 3.276441 5 Li px + 14 49.657980 1 Li s 102 -22.423338 6 Li s + 73 -13.665513 5 Li s 131 -13.675914 7 Li s + 98 -7.616460 6 Li s 16 5.732049 1 Li py + 15 5.182120 1 Li px 17 5.085436 1 Li pz + 74 3.408149 5 Li px 134 3.420324 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.336199D-02 - MO Center= -6.5D-01, 1.4D-01, -6.5D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.360372D-02 + MO Center= -6.4D-01, 1.3D-01, -6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.186740 6 Li s 14 -9.642764 1 Li s - 73 -8.214439 5 Li s 131 -8.165679 7 Li s - 98 5.209810 6 Li s 103 -3.595478 6 Li px - 105 -3.545116 6 Li pz 43 3.157743 3 H s - 15 -2.739662 1 Li px 17 -2.698092 1 Li pz + 102 25.839845 6 Li s 14 -9.304991 1 Li s + 73 -8.678018 5 Li s 131 -8.621453 7 Li s + 98 4.960033 6 Li s 103 -3.760107 6 Li px + 105 -3.719206 6 Li pz 43 3.349423 3 H s + 15 -2.754163 1 Li px 17 -2.699933 1 Li pz - Vector 42 Occ=0.000000D+00 E= 1.449414D-04 - MO Center= -4.7D-01, -1.5D+00, -4.9D-01, r^2= 4.8D+01 + Vector 42 Occ=0.000000D+00 E= 4.778301D-04 + MO Center= -4.2D-01, -1.6D+00, -4.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.690743 7 Li s 73 11.578072 5 Li s - 17 5.917005 1 Li pz 15 -5.770395 1 Li px - 75 -2.087826 5 Li py 133 2.096241 7 Li py - 53 1.815381 4 H s 33 -1.803368 2 H s - 101 1.406571 6 Li pz 134 1.386690 7 Li pz + 131 -12.034499 7 Li s 73 11.845882 5 Li s + 17 6.013178 1 Li pz 15 -5.845652 1 Li px + 133 2.117379 7 Li py 75 -2.099301 5 Li py + 53 2.061008 4 H s 33 -2.031994 2 H s + 101 1.431559 6 Li pz 134 1.429415 7 Li pz - Vector 43 Occ=0.000000D+00 E= 1.957178D-03 - MO Center= -6.9D-02, -3.8D-01, -7.0D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 1.645621D-03 + MO Center= 2.3D-02, -3.8D-01, 1.4D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.223992 1 Li s 73 -9.472054 5 Li s - 131 -9.476548 7 Li s 10 7.658989 1 Li s - 69 -4.919407 5 Li s 127 -4.918970 7 Li s - 102 3.669209 6 Li s 16 3.009697 1 Li py - 98 -2.495658 6 Li s 11 2.210452 1 Li px + 14 17.834325 1 Li s 131 -10.319181 7 Li s + 73 -10.258185 5 Li s 10 7.488668 1 Li s + 69 -4.827917 5 Li s 127 -4.833609 7 Li s + 102 3.713743 6 Li s 16 3.122532 1 Li py + 98 -2.594372 6 Li s 11 2.108911 1 Li px - Vector 44 Occ=0.000000D+00 E= 4.668090D-03 - MO Center= -2.8D-01, 9.3D-02, -2.7D-01, r^2= 5.0D+01 + Vector 44 Occ=0.000000D+00 E= 4.912559D-03 + MO Center= -2.8D-01, 8.5D-02, -2.6D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.021713 1 Li s 73 -14.407638 5 Li s - 131 -14.300149 7 Li s 76 -2.928535 5 Li pz - 132 -2.900446 7 Li px 15 2.677456 1 Li px - 17 2.600419 1 Li pz 75 2.310480 5 Li py - 134 2.299982 7 Li pz 74 2.253274 5 Li px + 14 27.302570 1 Li s 73 -13.919218 5 Li s + 131 -13.832281 7 Li s 76 -2.844132 5 Li pz + 132 -2.831970 7 Li px 15 2.571717 1 Li px + 17 2.485496 1 Li pz 75 2.306942 5 Li py + 133 2.261062 7 Li py 134 2.232003 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.137767D-02 - MO Center= -9.3D-01, -1.5D+00, -9.2D-01, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.096632D-02 + MO Center= -6.8D-01, -1.7D+00, -6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.606349 5 Li s 131 -5.617417 7 Li s - 33 -3.994141 2 H s 53 3.986143 4 H s - 13 1.769261 1 Li pz 11 -1.732984 1 Li px - 105 1.591549 6 Li pz 103 -1.551704 6 Li px - 75 -1.187716 5 Li py 133 1.185808 7 Li py + 131 -6.633273 7 Li s 73 6.594616 5 Li s + 33 -4.933891 2 H s 53 4.943491 4 H s + 13 1.802063 1 Li pz 11 -1.779853 1 Li px + 105 1.634324 6 Li pz 103 -1.574142 6 Li px + 76 1.189319 5 Li pz 132 -1.186105 7 Li px - Vector 46 Occ=0.000000D+00 E= 1.231903D-02 - MO Center= -2.8D-01, -5.5D-01, -3.0D-01, r^2= 3.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.228070D-02 + MO Center= -5.1D-01, -3.7D-01, -5.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.527911 5 Li s 131 -6.459845 7 Li s - 33 -3.940880 2 H s 53 3.940542 4 H s - 69 -2.473617 5 Li s 127 2.434713 7 Li s - 76 1.338108 5 Li pz 134 1.309157 7 Li pz - 132 -1.294526 7 Li px 15 -1.285798 1 Li px + 73 3.304032 5 Li s 131 -3.294652 7 Li s + 69 -2.249215 5 Li s 127 2.204898 7 Li s + 53 2.101027 4 H s 33 -2.081218 2 H s + 72 -1.177342 5 Li pz 128 1.149055 7 Li px + 134 0.994526 7 Li pz 74 -0.976578 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.507592D-02 - MO Center= 7.5D-02, 1.5D-01, 6.9D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.544026D-02 + MO Center= 5.5D-02, 1.3D-01, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.075620 1 Li s 102 -7.208174 6 Li s - 73 4.384752 5 Li s 131 4.384122 7 Li s - 127 -3.620002 7 Li s 69 -3.586880 5 Li s - 98 -3.527795 6 Li s 11 3.001549 1 Li px - 13 2.954345 1 Li pz 12 2.286269 1 Li py + 10 10.093780 1 Li s 102 -6.618387 6 Li s + 73 4.746111 5 Li s 131 4.498219 7 Li s + 69 -3.659666 5 Li s 127 -3.645749 7 Li s + 98 -3.323019 6 Li s 11 2.936194 1 Li px + 13 2.896974 1 Li pz 12 2.381587 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.199534D-02 - MO Center= -8.9D-01, -3.8D-01, -9.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.214996D-02 + MO Center= -8.5D-01, -4.3D-01, -8.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.692845 1 Li s 131 -6.475151 7 Li s - 73 -6.348878 5 Li s 98 -3.814109 6 Li s - 69 -3.596378 5 Li s 127 -3.581128 7 Li s - 16 2.507675 1 Li py 102 2.414841 6 Li s - 15 2.380938 1 Li px 17 2.389292 1 Li pz + 14 13.555932 1 Li s 131 -7.018731 7 Li s + 73 -6.720383 5 Li s 98 -4.386067 6 Li s + 69 -3.499018 5 Li s 127 -3.453479 7 Li s + 16 2.686551 1 Li py 102 2.510712 6 Li s + 17 2.466200 1 Li pz 15 2.419615 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.766716D-02 - MO Center= 4.0D-01, -9.7D-01, 4.2D-01, r^2= 3.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.817098D-02 + MO Center= 4.3D-01, -8.6D-01, 4.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.930827 6 Li s 98 -14.728386 6 Li s - 14 -7.348362 1 Li s 131 -6.748770 7 Li s - 73 -6.454453 5 Li s 10 5.988148 1 Li s - 103 -3.465436 6 Li px 33 3.414988 2 H s - 53 3.381139 4 H s 105 -3.345921 6 Li pz + 102 20.979893 6 Li s 98 -14.529986 6 Li s + 14 -8.581101 1 Li s 131 -6.093373 7 Li s + 73 -6.026710 5 Li s 10 5.666358 1 Li s + 103 -3.468208 6 Li px 105 -3.421725 6 Li pz + 43 -3.304428 3 H s 99 3.092338 6 Li px - Vector 50 Occ=0.000000D+00 E= 2.836794D-02 - MO Center= 4.0D-01, -7.6D-01, 3.8D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.853569D-02 + MO Center= 4.4D-01, -8.2D-01, 4.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.929916 5 Li s 131 -8.799415 7 Li s - 69 -2.971054 5 Li s 127 2.947556 7 Li s - 105 2.925563 6 Li pz 103 -2.838003 6 Li px - 76 2.101138 5 Li pz 132 -2.089845 7 Li px - 101 -2.058219 6 Li pz 99 1.967523 6 Li px + 73 9.227694 5 Li s 131 -9.160055 7 Li s + 127 2.956636 7 Li s 69 -2.902347 5 Li s + 103 -2.887851 6 Li px 105 2.890161 6 Li pz + 76 2.103373 5 Li pz 132 -2.106549 7 Li px + 101 -2.060328 6 Li pz 99 2.037047 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.514044D-02 - MO Center= -4.4D-01, -3.9D-01, -3.8D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.553118D-02 + MO Center= -4.4D-01, -4.1D-01, -3.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.873068 1 Li s 131 -6.104540 7 Li s - 10 -6.072930 1 Li s 73 -5.091698 5 Li s - 33 5.033652 2 H s 53 4.924571 4 H s - 102 -3.389927 6 Li s 98 2.482271 6 Li s - 69 -2.326909 5 Li s 127 -2.172084 7 Li s + 14 10.491399 1 Li s 10 -5.210643 1 Li s + 33 5.064139 2 H s 53 4.990420 4 H s + 131 -4.849584 7 Li s 73 -4.210251 5 Li s + 69 -2.446235 5 Li s 127 -2.348514 7 Li s + 16 1.969661 1 Li py 98 1.907911 6 Li s - Vector 52 Occ=0.000000D+00 E= 3.571394D-02 - MO Center= -6.8D-01, 1.2D-01, -7.0D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.616368D-02 + MO Center= -7.4D-01, 1.6D-01, -7.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.393072 5 Li s 131 -24.209846 7 Li s - 17 6.519249 1 Li pz 15 -6.444146 1 Li px - 127 3.908622 7 Li s 69 -3.797941 5 Li s - 74 -3.799979 5 Li px 134 3.808219 7 Li pz - 75 -3.198478 5 Li py 133 3.146361 7 Li py + 73 24.621997 5 Li s 131 -24.576753 7 Li s + 17 6.673515 1 Li pz 15 -6.588279 1 Li px + 134 3.862106 7 Li pz 74 -3.827130 5 Li px + 127 3.823027 7 Li s 69 -3.731377 5 Li s + 75 -3.205774 5 Li py 133 3.172982 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.913084D-02 - MO Center= -1.7D-01, -1.6D+00, -1.8D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.920357D-02 + MO Center= -1.9D-01, -1.7D+00, -1.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.667101 1 Li s 73 -11.655240 5 Li s - 131 -11.495617 7 Li s 102 -10.653153 6 Li s - 10 -4.528918 1 Li s 15 3.594236 1 Li px - 17 3.504888 1 Li pz 98 -2.746394 6 Li s - 16 2.266126 1 Li py 74 1.998200 5 Li px + 14 36.411159 1 Li s 73 -12.163380 5 Li s + 131 -12.035544 7 Li s 102 -11.320097 6 Li s + 10 -4.962201 1 Li s 15 3.664836 1 Li px + 17 3.579753 1 Li pz 16 2.598770 1 Li py + 98 -2.557984 6 Li s 74 2.138362 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.819296D-02 - MO Center= -5.8D-01, -8.4D-01, -5.7D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.918432D-02 + MO Center= -6.0D-01, -9.5D-01, -5.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.190767 1 Li s 10 -12.322231 1 Li s - 73 -9.749591 5 Li s 131 -9.778914 7 Li s - 69 4.519831 5 Li s 127 4.536570 7 Li s - 16 3.154431 1 Li py 102 -2.733207 6 Li s - 98 2.197449 6 Li s 134 2.105997 7 Li pz + 14 24.578752 1 Li s 10 -12.293836 1 Li s + 73 -10.150643 5 Li s 131 -10.101185 7 Li s + 69 4.733166 5 Li s 127 4.736093 7 Li s + 102 -3.417902 6 Li s 16 3.190249 1 Li py + 53 -2.657364 4 H s 33 -2.598863 2 H s - Vector 55 Occ=0.000000D+00 E= 5.388761D-02 - MO Center= -8.9D-01, -3.8D-01, -8.8D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.442927D-02 + MO Center= -8.4D-01, -4.2D-01, -8.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.652045 1 Li s 102 -14.719964 6 Li s - 127 -4.147084 7 Li s 69 -4.089304 5 Li s - 10 3.492430 1 Li s 15 3.301923 1 Li px - 17 3.225477 1 Li pz 98 3.212413 6 Li s - 12 3.170766 1 Li py 103 2.477961 6 Li px + 14 16.148860 1 Li s 102 -13.590774 6 Li s + 127 -4.151183 7 Li s 69 -3.872351 5 Li s + 10 3.630801 1 Li s 98 3.459224 6 Li s + 12 3.179509 1 Li py 15 3.114226 1 Li px + 17 2.892291 1 Li pz 103 2.368912 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.894945D-02 - MO Center= 3.3D-01, -5.3D-01, 3.2D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.779313D-02 + MO Center= 2.4D-01, -4.0D-01, 2.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.783503 7 Li s 73 10.675370 5 Li s - 33 -4.702684 2 H s 53 4.673449 4 H s - 69 -3.491287 5 Li s 127 3.453841 7 Li s - 17 2.210206 1 Li pz 76 2.136434 5 Li pz - 15 -2.118272 1 Li px 132 -2.126916 7 Li px + 131 -11.867713 7 Li s 73 11.601406 5 Li s + 33 -4.727561 2 H s 53 4.631300 4 H s + 69 -4.019103 5 Li s 127 3.797155 7 Li s + 17 2.629670 1 Li pz 15 -2.334688 1 Li px + 76 2.259024 5 Li pz 132 -2.257042 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.482258D-02 - MO Center= -4.3D-01, -5.9D-01, -4.3D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 6.644099D-02 + MO Center= -4.9D-01, -5.7D-01, -4.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.819113 2 H s 53 7.827041 4 H s - 102 -4.169986 6 Li s 98 -3.877839 6 Li s - 73 3.354464 5 Li s 131 3.270999 7 Li s - 69 -3.246349 5 Li s 127 -3.232983 7 Li s - 43 -2.901276 3 H s 150 2.815173 8 H s + 33 7.746600 2 H s 53 7.750625 4 H s + 102 -4.119359 6 Li s 98 -3.414331 6 Li s + 73 3.197551 5 Li s 131 3.200262 7 Li s + 127 -3.023270 7 Li s 69 -2.977545 5 Li s + 43 -2.939827 3 H s 150 2.826500 8 H s - Vector 58 Occ=0.000000D+00 E= 6.876862D-02 - MO Center= -8.5D-01, -8.1D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.006489D-02 + MO Center= -8.6D-01, -8.6D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.031287 5 Li s 131 5.026433 7 Li s - 69 4.673100 5 Li s 127 -4.662004 7 Li s - 13 3.245300 1 Li pz 11 -3.203975 1 Li px - 17 -2.829250 1 Li pz 15 2.774813 1 Li px - 70 -1.810603 5 Li px 130 1.819177 7 Li pz + 69 4.462798 5 Li s 73 -4.458721 5 Li s + 127 -4.418706 7 Li s 131 4.384487 7 Li s + 13 3.277232 1 Li pz 11 -3.226881 1 Li px + 17 -2.722504 1 Li pz 15 2.642940 1 Li px + 130 1.792326 7 Li pz 70 -1.781932 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.043767D-02 - MO Center= 1.5D-01, 1.2D+00, 1.5D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.276147D-02 + MO Center= 1.8D-01, 1.4D+00, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.162272 6 Li s 14 -22.728321 1 Li s - 43 4.423009 3 H s 150 -4.300057 8 H s - 103 -4.122698 6 Li px 105 -4.063334 6 Li pz - 15 -2.854670 1 Li px 17 -2.835551 1 Li pz - 149 2.129220 8 H s 42 -2.054460 3 H s + 102 25.517444 6 Li s 14 -21.769453 1 Li s + 43 4.667641 3 H s 150 -4.562212 8 H s + 103 -4.055417 6 Li px 105 -3.996436 6 Li pz + 15 -2.764137 1 Li px 17 -2.721726 1 Li pz + 149 2.249931 8 H s 42 -2.171332 3 H s - Vector 60 Occ=0.000000D+00 E= 9.348083D-02 - MO Center= 2.8D-01, -7.5D-01, 2.8D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.117941D-02 + MO Center= 2.6D-01, -7.3D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.954388 1 Li s 98 -7.370609 6 Li s - 10 6.149548 1 Li s 73 -4.736799 5 Li s - 131 -4.716514 7 Li s 102 -3.623222 6 Li s - 127 -2.936233 7 Li s 69 -2.912642 5 Li s - 33 2.717853 2 H s 53 2.690844 4 H s + 14 14.322833 1 Li s 98 -7.118072 6 Li s + 10 6.158412 1 Li s 73 -4.927353 5 Li s + 131 -4.892570 7 Li s 102 -3.600815 6 Li s + 127 -3.069907 7 Li s 69 -3.039300 5 Li s + 33 2.620625 2 H s 53 2.582294 4 H s - Vector 61 Occ=0.000000D+00 E= 1.167554D-01 - MO Center= -2.4D-01, -4.3D-01, -2.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.173465D-01 + MO Center= -2.3D-01, -4.5D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.191191 1 Li s 102 -2.843201 6 Li s - 143 -0.717201 7 Li dxz 85 -0.707999 5 Li dxz - 15 0.592478 1 Li px 17 0.581620 1 Li pz - 94 -0.550813 6 Li s 53 0.530755 4 H s - 33 0.514809 2 H s 103 0.498831 6 Li px + 14 3.197438 1 Li s 102 -2.700237 6 Li s + 143 -0.701120 7 Li dxz 85 -0.695074 5 Li dxz + 53 0.603981 4 H s 33 0.589744 2 H s + 15 0.569655 1 Li px 17 0.560177 1 Li pz + 6 -0.550697 1 Li s 94 -0.551271 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.191396D-01 - MO Center= -4.4D-01, -1.7D-01, -4.3D-01, r^2= 1.2D+01 + Vector 62 Occ=0.000000D+00 E= 1.194765D-01 + MO Center= -4.5D-01, -1.6D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.957062 4 H s 32 0.947838 2 H s - 53 0.905098 4 H s 33 -0.885557 2 H s - 13 0.531542 1 Li pz 11 -0.515461 1 Li px - 83 -0.514734 5 Li dxx 146 0.508803 7 Li dzz - 84 0.371846 5 Li dxy 145 -0.367274 7 Li dyz + 53 0.921653 4 H s 33 -0.899018 2 H s + 52 -0.902060 4 H s 32 0.889498 2 H s + 13 0.557682 1 Li pz 11 -0.542840 1 Li px + 83 -0.519413 5 Li dxx 146 0.516241 7 Li dzz + 131 0.418862 7 Li s 73 -0.414180 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.333131D-01 - MO Center= -5.3D-01, -6.6D-01, -5.3D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.334120D-01 + MO Center= -5.2D-01, -6.7D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.483737 1 Li s 98 -3.216304 6 Li s - 69 -2.270867 5 Li s 127 -2.278345 7 Li s - 14 -2.142392 1 Li s 102 2.115384 6 Li s - 33 1.816935 2 H s 53 1.774257 4 H s - 6 -1.096797 1 Li s 11 1.076709 1 Li px + 10 5.062786 1 Li s 98 -2.937980 6 Li s + 14 -2.514522 1 Li s 102 2.165299 6 Li s + 69 -2.077620 5 Li s 127 -2.074209 7 Li s + 53 1.641967 4 H s 33 1.575889 2 H s + 6 -1.005455 1 Li s 13 0.969961 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.370491D-01 - MO Center= 4.5D-02, -7.3D-01, 3.7D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.372811D-01 + MO Center= 5.3D-02, -7.3D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.924611 2 H s 53 -3.927553 4 H s - 131 0.987816 7 Li s 73 -0.981616 5 Li s - 13 -0.790622 1 Li pz 11 0.773947 1 Li px - 116 0.634475 6 Li dyz 32 -0.625506 2 H s - 52 0.627579 4 H s 113 -0.624841 6 Li dxy + 33 3.892295 2 H s 53 -3.858004 4 H s + 131 1.049670 7 Li s 73 -1.031815 5 Li s + 11 0.833385 1 Li px 13 -0.817916 1 Li pz + 32 -0.673869 2 H s 52 0.666803 4 H s + 116 0.633063 6 Li dyz 113 -0.621543 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.695709D-01 - MO Center= 2.6D-01, -5.3D-01, -5.5D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.693198D-01 + MO Center= 5.2D-01, -5.5D-01, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.326072 4 H s 131 -1.844946 7 Li s - 10 1.520756 1 Li s 33 -1.328392 2 H s - 127 -0.835275 7 Li s 86 -0.774765 5 Li dyy - 142 -0.730229 7 Li dxy 102 0.706748 6 Li s - 65 -0.695011 5 Li s 73 0.688972 5 Li s + 10 3.421099 1 Li s 53 2.465024 4 H s + 131 -2.259812 7 Li s 127 -1.599330 7 Li s + 102 1.441206 6 Li s 69 -1.231462 5 Li s + 14 1.192776 1 Li s 98 -1.075715 6 Li s + 12 1.059812 1 Li py 86 -0.798029 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.697710D-01 - MO Center= -5.3D-01, -6.3D-01, 2.8D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.694821D-01 + MO Center= -7.8D-01, -5.7D-01, 5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.811729 1 Li s 102 2.242260 6 Li s - 73 -2.229601 5 Li s 33 2.140501 2 H s - 69 -2.031653 5 Li s 127 -1.890439 7 Li s - 14 1.581410 1 Li s 98 -1.518638 6 Li s - 12 1.488191 1 Li py 131 -1.439086 7 Li s + 10 3.901126 1 Li s 33 2.444315 2 H s + 73 -2.316307 5 Li s 69 -1.770350 5 Li s + 102 1.656737 6 Li s 127 -1.437331 7 Li s + 14 1.335186 1 Li s 98 -1.223905 6 Li s + 12 1.207398 1 Li py 94 -0.834204 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.778757D-01 - MO Center= -2.7D-01, -2.1D-01, -2.7D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.784524D-01 + MO Center= -2.7D-01, -2.2D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.996052 5 Li s 131 -1.987160 7 Li s - 33 -1.095353 2 H s 53 1.091906 4 H s - 85 -0.921664 5 Li dxz 143 0.921437 7 Li dxz - 17 0.891310 1 Li pz 15 -0.880003 1 Li px - 84 -0.666812 5 Li dxy 145 0.667582 7 Li dyz + 131 -1.976065 7 Li s 73 1.959268 5 Li s + 53 1.032108 4 H s 33 -1.005077 2 H s + 85 -0.913505 5 Li dxz 143 0.916464 7 Li dxz + 17 0.895176 1 Li pz 15 -0.884564 1 Li px + 145 0.672752 7 Li dyz 84 -0.663177 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.070156D-01 - MO Center= -2.8D-01, -9.0D-01, -2.6D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.076290D-01 + MO Center= -2.2D-01, -9.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.567521 1 Li s 14 2.846931 1 Li s - 69 -1.923322 5 Li s 127 -1.889330 7 Li s - 11 1.334574 1 Li px 13 1.321458 1 Li pz - 131 -1.215645 7 Li s 73 -1.199382 5 Li s - 33 1.143072 2 H s 53 1.120210 4 H s + 10 4.416836 1 Li s 14 2.803122 1 Li s + 69 -2.076491 5 Li s 127 -1.990213 7 Li s + 33 1.403933 2 H s 53 1.323194 4 H s + 11 1.257072 1 Li px 13 1.248377 1 Li pz + 131 -1.249233 7 Li s 73 -1.239420 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.097938D-01 - MO Center= -4.5D-01, -7.2D-01, -4.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.100888D-01 + MO Center= -4.5D-01, -7.3D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.689141 4 H s 33 1.670283 2 H s - 127 1.187357 7 Li s 69 -1.160171 5 Li s - 145 1.042465 7 Li dyz 84 -1.035655 5 Li dxy - 9 -0.825224 1 Li pz 7 0.818505 1 Li px - 101 -0.739713 6 Li pz 99 0.717609 6 Li px + 53 -1.826984 4 H s 33 1.676337 2 H s + 127 1.239685 7 Li s 69 -1.115416 5 Li s + 145 1.065639 7 Li dyz 84 -1.055357 5 Li dxy + 7 0.881669 1 Li px 9 -0.865692 1 Li pz + 101 -0.731601 6 Li pz 99 0.703760 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.143358D-01 - MO Center= -7.0D-03, -9.0D-01, -3.0D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.138017D-01 + MO Center= -2.7D-02, -8.1D-01, -3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.416177 2 H s 53 2.424756 4 H s - 14 1.973005 1 Li s 127 -1.458633 7 Li s - 69 -1.443220 5 Li s 94 -1.307274 6 Li s - 114 1.180603 6 Li dxz 73 -1.114664 5 Li s - 98 -1.105318 6 Li s 131 -1.110049 7 Li s + 33 2.473593 2 H s 53 2.455678 4 H s + 14 2.214662 1 Li s 69 -1.268615 5 Li s + 127 -1.270529 7 Li s 94 -1.192293 6 Li s + 114 1.172185 6 Li dxz 73 -1.074241 5 Li s + 131 -1.063552 7 Li s 98 -1.018229 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.245491D-01 - MO Center= 3.0D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.240475D-01 + MO Center= 3.6D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.936682 6 Li s 102 -3.367851 6 Li s - 73 2.202201 5 Li s 131 2.202941 7 Li s - 69 -1.667589 5 Li s 127 -1.666971 7 Li s - 33 -1.483198 2 H s 53 -1.471332 4 H s - 99 -1.171747 6 Li px 101 -1.150375 6 Li pz + 98 5.046025 6 Li s 102 -3.183287 6 Li s + 131 2.350747 7 Li s 73 2.317254 5 Li s + 53 -1.804422 4 H s 33 -1.777410 2 H s + 127 -1.727606 7 Li s 69 -1.707692 5 Li s + 14 -1.599432 1 Li s 10 1.398883 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.340446D-01 - MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.364397D-01 + MO Center= -7.7D-01, -1.3D+00, -7.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.732815 2 H s 52 -1.727706 4 H s - 33 1.608443 2 H s 53 -1.591371 4 H s - 73 -1.425199 5 Li s 131 1.429869 7 Li s - 24 1.299249 1 Li dxx 29 -1.294330 1 Li dzz - 97 -0.773978 6 Li pz 95 0.767862 6 Li px + 32 1.584972 2 H s 52 -1.552146 4 H s + 33 1.366817 2 H s 24 1.335734 1 Li dxx + 29 -1.331779 1 Li dzz 53 -1.294715 4 H s + 73 -1.201554 5 Li s 131 1.182279 7 Li s + 127 -0.646897 7 Li s 69 0.641685 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.496503D-01 - MO Center= -5.7D-03, -9.2D-01, -1.0D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.485162D-01 + MO Center= -6.3D-02, -9.0D-01, -6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.862903 1 Li s 98 -4.192051 6 Li s - 33 3.404919 2 H s 53 3.398860 4 H s - 10 -2.525521 1 Li s 102 -2.053431 6 Li s - 131 -1.769120 7 Li s 73 -1.759952 5 Li s - 6 -1.725080 1 Li s 32 1.492869 2 H s + 14 5.712242 1 Li s 98 -3.753110 6 Li s + 33 3.236925 2 H s 53 3.251492 4 H s + 10 -2.551517 1 Li s 102 -2.290031 6 Li s + 6 -1.727161 1 Li s 131 -1.603781 7 Li s + 73 -1.557308 5 Li s 52 1.443158 4 H s - Vector 74 Occ=0.000000D+00 E= 2.610674D-01 - MO Center= 2.2D-01, -7.2D-01, 2.1D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.610428D-01 + MO Center= 2.2D-01, -7.0D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.239099 7 Li s 69 2.226203 5 Li s - 33 1.723992 2 H s 53 -1.730442 4 H s - 131 1.278770 7 Li s 73 -1.266095 5 Li s - 87 -1.129946 5 Li dyz 116 1.121579 6 Li dyz - 142 1.124917 7 Li dxy 113 -1.107851 6 Li dxy + 127 -2.221370 7 Li s 69 2.206458 5 Li s + 33 1.668842 2 H s 53 -1.627259 4 H s + 73 -1.243248 5 Li s 131 1.227547 7 Li s + 87 -1.118253 5 Li dyz 142 1.119168 7 Li dxy + 116 1.111428 6 Li dyz 113 -1.103043 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.817965D-01 - MO Center= 7.7D-02, -8.3D-01, 7.0D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.806663D-01 + MO Center= 6.4D-02, -7.4D-01, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.857897 1 Li s 102 -3.599704 6 Li s - 33 -2.977730 2 H s 53 -2.982106 4 H s - 32 -2.807698 2 H s 52 -2.815744 4 H s - 14 2.361895 1 Li s 94 1.600363 6 Li s - 11 1.492754 1 Li px 98 -1.498109 6 Li s + 10 5.930820 1 Li s 102 -3.203233 6 Li s + 52 -2.820990 4 H s 53 -2.806692 4 H s + 32 -2.777321 2 H s 33 -2.780508 2 H s + 14 2.189829 1 Li s 98 -1.718579 6 Li s + 11 1.457970 1 Li px 13 1.440260 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.849665D-01 - MO Center= -7.0D-01, -8.1D-01, -6.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.863490D-01 + MO Center= -7.0D-01, -8.2D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.962905 1 Li s 102 -3.626012 6 Li s - 73 -3.562027 5 Li s 131 -3.571040 7 Li s - 98 1.641267 6 Li s 32 1.516425 2 H s - 52 1.516846 4 H s 27 1.297267 1 Li dyy - 15 1.141828 1 Li px 17 1.131402 1 Li pz + 14 11.106523 1 Li s 102 -3.713656 6 Li s + 131 -3.607264 7 Li s 73 -3.586062 5 Li s + 98 1.801486 6 Li s 32 1.528281 2 H s + 52 1.535901 4 H s 27 1.345061 1 Li dyy + 10 -1.165451 1 Li s 15 1.145536 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.131755D-01 - MO Center= -1.4D-02, -4.7D-01, -9.7D-03, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.143197D-01 + MO Center= -7.6D-02, -2.7D-01, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.356151 1 Li s 102 -6.541349 6 Li s - 10 -5.806739 1 Li s 94 4.106355 6 Li s - 98 4.011090 6 Li s 6 -3.140318 1 Li s - 95 -3.043317 6 Li px 97 -2.957838 6 Li pz - 7 -2.719495 1 Li px 9 -2.682376 1 Li pz + 14 7.536921 1 Li s 10 -5.708318 1 Li s + 102 -5.306389 6 Li s 98 3.732785 6 Li s + 94 3.573675 6 Li s 6 -2.887473 1 Li s + 95 -2.638893 6 Li px 123 2.546682 7 Li s + 65 2.509578 5 Li s 97 -2.518528 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.205332D-01 - MO Center= 2.7D-01, 3.4D-01, 2.7D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.208857D-01 + MO Center= 1.8D-01, -2.7D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.054052 6 Li s 14 -4.551765 1 Li s - 94 -3.433650 6 Li s 95 2.737772 6 Li px - 97 2.620272 6 Li pz 73 -2.320556 5 Li s - 131 -2.237121 7 Li s 7 2.204294 1 Li px - 9 2.162044 1 Li pz 26 1.843802 1 Li dxz + 102 6.861335 6 Li s 73 -4.557688 5 Li s + 32 4.144325 2 H s 95 3.838256 6 Li px + 14 -3.488212 1 Li s 52 -2.857782 4 H s + 94 -2.831814 6 Li s 33 2.216580 2 H s + 7 1.841050 1 Li px 98 -1.666087 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.222571D-01 - MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.210469D-01 + MO Center= 3.8D-01, -3.9D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.304329 4 H s 32 5.277598 2 H s - 131 4.327675 7 Li s 73 -4.300224 5 Li s - 33 2.851895 2 H s 53 -2.851996 4 H s - 97 -2.806927 6 Li pz 95 2.686973 6 Li px - 65 2.294234 5 Li s 123 -2.276709 7 Li s + 102 6.101750 6 Li s 131 -4.724373 7 Li s + 52 4.524783 4 H s 97 3.816403 6 Li pz + 32 -3.328795 2 H s 14 -3.168050 1 Li s + 94 -2.525890 6 Li s 53 2.409312 4 H s + 73 1.826637 5 Li s 33 -1.789556 2 H s - Vector 80 Occ=0.000000D+00 E= 3.421925D-01 - MO Center= 4.2D-02, -9.0D-02, 3.9D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.423640D-01 + MO Center= 1.2D-01, -1.4D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.980706 6 Li s 14 -6.300994 1 Li s - 26 2.623770 1 Li dxz 98 -2.462687 6 Li s - 94 -2.270569 6 Li s 95 1.771997 6 Li px - 97 1.760267 6 Li pz 7 1.545160 1 Li px - 9 1.532192 1 Li pz 114 -1.434806 6 Li dxz + 102 7.888092 6 Li s 14 -5.681078 1 Li s + 26 2.559436 1 Li dxz 98 -2.509180 6 Li s + 94 -2.369206 6 Li s 95 1.707559 6 Li px + 97 1.693804 6 Li pz 7 1.442262 1 Li px + 9 1.421167 1 Li pz 69 1.356765 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.596925D-01 - MO Center= -4.7D-01, 3.7D-01, -5.4D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.604811D-01 + MO Center= -4.0D-01, 3.8D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.585114 1 Li s 102 -6.104088 6 Li s - 65 -2.795053 5 Li s 123 -2.719862 7 Li s - 6 -1.719633 1 Li s 98 1.689391 6 Li s - 69 -1.502360 5 Li s 127 -1.441985 7 Li s - 86 1.310854 5 Li dyy 144 1.281330 7 Li dyy + 14 7.271034 1 Li s 102 -6.062108 6 Li s + 65 -2.870372 5 Li s 123 -2.674083 7 Li s + 98 1.784053 6 Li s 6 -1.726209 1 Li s + 69 -1.595263 5 Li s 127 -1.445721 7 Li s + 86 1.334326 5 Li dyy 144 1.245601 7 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.615223D-01 - MO Center= -7.2D-01, -2.1D-01, -6.6D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.629130D-01 + MO Center= -6.7D-01, -4.5D-02, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.588212 5 Li s 131 -8.584797 7 Li s - 123 3.164487 7 Li s 65 -3.093850 5 Li s - 127 2.968329 7 Li s 69 -2.927163 5 Li s - 17 2.244128 1 Li pz 15 -2.232919 1 Li px - 7 2.056351 1 Li px 9 -2.061618 1 Li pz + 73 9.458255 5 Li s 131 -9.475168 7 Li s + 123 3.348539 7 Li s 65 -3.155437 5 Li s + 127 2.900798 7 Li s 69 -2.783892 5 Li s + 15 -2.393298 1 Li px 17 2.370247 1 Li pz + 7 2.301907 1 Li px 9 -2.281711 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.671073D-01 - MO Center= -4.1D-01, -3.1D-01, -3.9D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.678052D-01 + MO Center= -5.6D-01, -5.0D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.418671 5 Li s 131 -5.417984 7 Li s - 123 1.142035 7 Li s 65 -1.129955 5 Li s - 52 -1.113960 4 H s 32 1.103730 2 H s - 76 1.056831 5 Li pz 132 -1.053695 7 Li px - 126 -0.975987 7 Li pz 66 0.967558 5 Li px + 73 3.968216 5 Li s 131 -3.924978 7 Li s + 11 -1.022469 1 Li px 13 1.022238 1 Li pz + 52 -0.949846 4 H s 32 0.935772 2 H s + 130 0.924316 7 Li pz 70 -0.905345 5 Li px + 76 0.859194 5 Li pz 132 -0.854901 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.812636D-01 - MO Center= -8.4D-02, -8.1D-01, -8.6D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.818925D-01 + MO Center= -1.2D-01, -8.7D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.264133 1 Li s 102 -3.451305 6 Li s - 94 -1.988905 6 Li s 32 1.828831 2 H s - 52 1.815968 4 H s 98 -1.476940 6 Li s - 6 1.092088 1 Li s 124 -0.889033 7 Li px - 68 -0.869719 5 Li pz 73 -0.854683 5 Li s + 14 4.963100 1 Li s 102 -3.316742 6 Li s + 94 -1.890360 6 Li s 32 1.806188 2 H s + 52 1.765929 4 H s 98 -1.558348 6 Li s + 6 1.176998 1 Li s 124 -0.872760 7 Li px + 68 -0.859472 5 Li pz 65 0.795123 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.848148D-01 - MO Center= 7.6D-02, -5.2D-01, 6.4D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.828965D-01 + MO Center= 1.8D-01, -6.1D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.783175 1 Li dyz 25 -0.771238 1 Li dxy - 126 0.761677 7 Li pz 66 -0.757771 5 Li px - 9 0.734313 1 Li pz 7 -0.708852 1 Li px - 33 0.621135 2 H s 87 -0.604740 5 Li dyz - 53 -0.601139 4 H s 142 0.595835 7 Li dxy + 66 0.776531 5 Li px 28 -0.765715 1 Li dyz + 25 0.750645 1 Li dxy 126 -0.744034 7 Li pz + 9 -0.731116 1 Li pz 7 0.713580 1 Li px + 33 -0.697664 2 H s 53 0.700506 4 H s + 142 -0.562034 7 Li dxy 87 0.542231 5 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.908696D-01 - MO Center= -7.7D-02, 2.4D-01, -6.1D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.909861D-01 + MO Center= -1.7D-01, 3.8D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -0.673737 7 Li py 52 -0.660432 4 H s - 32 0.655609 2 H s 67 0.656989 5 Li py - 97 -0.652024 6 Li pz 128 0.635767 7 Li px - 72 -0.628653 5 Li pz 95 0.624642 6 Li px - 68 0.573344 5 Li pz 124 -0.566333 7 Li px + 52 -0.717021 4 H s 32 0.702130 2 H s + 125 -0.647464 7 Li py 67 0.643616 5 Li py + 68 0.635821 5 Li pz 72 -0.632585 5 Li pz + 124 -0.632274 7 Li px 128 0.626504 7 Li px + 97 -0.617761 6 Li pz 95 0.605019 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.955855D-01 - MO Center= -3.3D-01, -1.0D+00, -3.1D-01, r^2= 9.8D+00 + Vector 87 Occ=0.000000D+00 E= 3.934670D-01 + MO Center= -2.0D-01, -9.7D-01, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -1.992430 6 Li s 14 1.850143 1 Li s - 53 -1.545492 4 H s 33 -1.536154 2 H s - 98 -1.337120 6 Li s 69 1.329131 5 Li s - 127 1.317586 7 Li s 73 -1.281303 5 Li s - 131 -1.270387 7 Li s 115 1.259005 6 Li dyy + 102 -1.653327 6 Li s 94 1.580921 6 Li s + 98 1.528461 6 Li s 26 -1.208035 1 Li dxz + 10 -1.021401 1 Li s 33 0.995171 2 H s + 53 0.989157 4 H s 11 -0.923759 1 Li px + 13 -0.918705 1 Li pz 115 -0.873777 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 4.014442D-01 - MO Center= -1.0D-01, -8.1D-01, -1.2D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.015153D-01 + MO Center= -2.7D-01, -7.6D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.299252 1 Li s 10 -5.142943 1 Li s - 6 -4.177632 1 Li s 102 -3.567047 6 Li s - 131 -2.643465 7 Li s 73 -2.622896 5 Li s - 127 2.126012 7 Li s 69 2.109102 5 Li s - 7 -2.055091 1 Li px 112 2.047316 6 Li dxx + 14 9.763052 1 Li s 10 -4.909981 1 Li s + 6 -3.995106 1 Li s 102 -3.543603 6 Li s + 131 -2.889331 7 Li s 73 -2.846323 5 Li s + 127 2.377947 7 Li s 69 2.361221 5 Li s + 7 -2.313932 1 Li px 9 -2.266993 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.135588D-01 - MO Center= 6.9D-02, 9.1D-01, 5.7D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.130201D-01 + MO Center= 7.9D-02, 9.2D-01, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.470602 1 Li s 73 -4.870426 5 Li s - 131 -4.875837 7 Li s 98 -1.847168 6 Li s - 6 -1.617384 1 Li s 112 1.520858 6 Li dxx - 117 1.516809 6 Li dzz 16 1.480932 1 Li py - 7 -1.451477 1 Li px 9 -1.439479 1 Li pz + 14 10.305638 1 Li s 73 -4.926805 5 Li s + 131 -4.919799 7 Li s 98 -1.910959 6 Li s + 112 1.610933 6 Li dxx 117 1.597580 6 Li dzz + 9 -1.560524 1 Li pz 7 -1.541333 1 Li px + 16 1.547228 1 Li py 6 -1.508226 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.216799D-01 - MO Center= -6.7D-02, -4.1D-01, -7.0D-02, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.241155D-01 + MO Center= -2.2D-01, -4.1D-01, -4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.744188 2 H s 52 -2.723651 4 H s - 97 -2.506574 6 Li pz 95 2.477029 6 Li px - 66 -1.430021 5 Li px 126 1.434882 7 Li pz - 73 1.384903 5 Li s 131 -1.348564 7 Li s - 112 -1.269085 6 Li dxx 117 1.247005 6 Li dzz + 52 2.640201 4 H s 97 2.431813 6 Li pz + 32 -2.220093 2 H s 95 -2.069688 6 Li px + 7 1.750212 1 Li px 126 -1.757063 7 Li pz + 66 1.637908 5 Li px 9 -1.626918 1 Li pz + 131 1.527297 7 Li s 146 1.506137 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.263748D-01 - MO Center= 7.7D-01, -1.4D+00, 7.5D-01, r^2= 7.8D+00 + Vector 91 Occ=0.000000D+00 E= 4.242818D-01 + MO Center= 8.2D-01, -1.3D+00, 6.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.021415 6 Li s 52 1.902674 4 H s - 32 1.883040 2 H s 73 1.665749 5 Li s - 131 1.663092 7 Li s 96 1.578460 6 Li py - 6 1.338589 1 Li s 14 -1.335849 1 Li s - 95 1.253295 6 Li px 97 1.257915 6 Li pz + 32 2.218475 2 H s 102 -2.205664 6 Li s + 73 1.783281 5 Li s 52 1.598665 4 H s + 96 1.581752 6 Li py 95 1.519889 6 Li px + 131 1.442505 7 Li s 112 -1.207306 6 Li dxx + 6 1.157081 1 Li s 92 -1.086587 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.335099D-01 - MO Center= -2.9D-01, -3.8D-01, -2.7D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.325558D-01 + MO Center= -2.0D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.725324 1 Li px 9 -3.707591 1 Li pz - 146 2.242552 7 Li dzz 53 2.177025 4 H s - 33 -2.137125 2 H s 83 -2.147021 5 Li dxx - 28 -2.000946 1 Li dyz 126 -1.973176 7 Li pz - 25 1.946622 1 Li dxy 66 1.867438 5 Li px + 7 3.554323 1 Li px 9 -3.532583 1 Li pz + 52 -2.236734 4 H s 32 2.130345 2 H s + 146 2.054563 7 Li dzz 83 -1.967840 5 Li dxx + 53 1.882003 4 H s 28 -1.854684 1 Li dyz + 33 -1.849526 2 H s 25 1.809663 1 Li dxy - Vector 93 Occ=0.000000D+00 E= 4.357634D-01 - MO Center= -7.2D-01, -7.9D-01, -7.2D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.353478D-01 + MO Center= -7.0D-01, -8.3D-01, -7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.703847 1 Li s 73 -3.714338 5 Li s - 131 -3.716572 7 Li s 26 2.492573 1 Li dxz - 8 -2.422537 1 Li py 102 -1.886539 6 Li s - 32 -1.690154 2 H s 52 -1.610385 4 H s - 83 1.486853 5 Li dxx 66 -1.434105 5 Li px + 14 9.655894 1 Li s 131 -3.598174 7 Li s + 73 -3.568087 5 Li s 26 2.492340 1 Li dxz + 8 -2.344563 1 Li py 102 -2.098159 6 Li s + 32 -1.997726 2 H s 52 -1.958818 4 H s + 83 1.521873 5 Li dxx 66 -1.450786 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.512554D-01 - MO Center= -6.3D-01, -1.2D+00, -6.3D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.508679D-01 + MO Center= -6.7D-01, -1.3D+00, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.860771 4 H s 32 2.799237 2 H s - 29 2.199836 1 Li dzz 14 2.168864 1 Li s - 24 2.176948 1 Li dxx 10 -2.046498 1 Li s - 95 1.932985 6 Li px 97 1.913967 6 Li pz - 112 -1.804089 6 Li dxx 117 -1.795946 6 Li dzz + 14 2.787962 1 Li s 52 2.644576 4 H s + 32 2.543275 2 H s 29 2.253596 1 Li dzz + 24 2.225765 1 Li dxx 10 -2.127849 1 Li s + 95 1.881880 6 Li px 97 1.856652 6 Li pz + 112 -1.714610 6 Li dxx 117 -1.700936 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.670741D-01 - MO Center= -2.4D-01, -1.2D-01, -2.2D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.683244D-01 + MO Center= -3.5D-01, -1.3D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.021731 1 Li dxx 29 3.013771 1 Li dzz - 32 -2.789070 2 H s 52 -2.728477 4 H s - 7 2.568297 1 Li px 9 2.561229 1 Li pz - 6 -2.429868 1 Li s 114 -1.952370 6 Li dxz - 27 1.714285 1 Li dyy 33 1.720611 2 H s + 29 3.063477 1 Li dzz 24 3.017976 1 Li dxx + 32 -2.999049 2 H s 6 -2.546874 1 Li s + 9 2.508326 1 Li pz 7 2.427215 1 Li px + 52 -2.408400 4 H s 33 1.931582 2 H s + 114 -1.820412 6 Li dxz 27 1.778257 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 4.703371D-01 - MO Center= 9.0D-02, -3.9D-01, 8.7D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.694173D-01 + MO Center= 1.4D-01, -4.7D-01, -7.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.244268 2 H s 52 -4.247339 4 H s - 53 2.430555 4 H s 33 -2.395338 2 H s - 73 2.383794 5 Li s 131 -2.393588 7 Li s - 69 -1.621972 5 Li s 127 1.618420 7 Li s - 51 1.011708 4 H s 125 1.014653 7 Li py + 52 -4.444114 4 H s 32 4.126378 2 H s + 53 2.550755 4 H s 73 2.391539 5 Li s + 131 -2.337081 7 Li s 33 -2.315974 2 H s + 69 -1.627553 5 Li s 127 1.556588 7 Li s + 51 1.058680 4 H s 125 1.005451 7 Li py - Vector 97 Occ=0.000000D+00 E= 5.107904D-01 - MO Center= 1.4D-01, 8.2D-01, 1.4D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.126880D-01 + MO Center= 1.3D-01, 7.2D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.323252 6 Li s 14 4.168983 1 Li s - 10 -2.496034 1 Li s 42 2.289490 3 H s - 53 -2.281997 4 H s 33 -2.244366 2 H s - 149 -2.044457 8 H s 32 1.990194 2 H s - 52 1.996856 4 H s 43 -1.843695 3 H s + 102 -3.823436 6 Li s 14 3.551599 1 Li s + 10 -2.426472 1 Li s 53 -2.381390 4 H s + 33 -2.354856 2 H s 42 2.213661 3 H s + 149 -1.991039 8 H s 52 1.899490 4 H s + 32 1.885268 2 H s 69 1.839669 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.166106D-01 + MO Center= 2.2D-01, 9.8D-01, 2.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.469130 7 Li s 73 2.426237 5 Li s + 7 1.748258 1 Li px 9 -1.713060 1 Li pz + 68 -1.592043 5 Li pz 124 1.545002 7 Li px + 33 1.299172 2 H s 66 1.189070 5 Li px + 53 -1.180440 4 H s 25 1.164079 1 Li dxy + + Vector 99 Occ=0.000000D+00 E= 5.338396D-01 + MO Center= 1.4D-01, 9.8D-01, 1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.613908 6 Li s 14 -5.183260 1 Li s + 53 2.179656 4 H s 95 2.142417 6 Li px + 33 2.131735 2 H s 97 2.135154 6 Li pz + 98 -1.936538 6 Li s 149 1.912589 8 H s + 9 1.827042 1 Li pz 7 1.775699 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.619966D-01 + MO Center= -8.3D-02, 5.3D-01, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.002123 1 Li s 102 -6.576149 6 Li s + 98 -3.883242 6 Li s 53 3.122446 4 H s + 33 3.080198 2 H s 42 2.813779 3 H s + 43 -2.822780 3 H s 150 2.682779 8 H s + 149 -2.417936 8 H s 6 2.344684 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.743322D-01 + MO Center= -6.7D-01, -1.1D+00, -6.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.331153 1 Li pz 7 2.257195 1 Li px + 33 1.802471 2 H s 123 1.757828 7 Li s + 53 -1.701764 4 H s 65 -1.709311 5 Li s + 73 -1.305078 5 Li s 28 -1.278082 1 Li dyz + 131 1.280916 7 Li s 25 1.262556 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.210337D-01 + MO Center= -4.7D-02, -4.0D-01, -4.5D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.495709 6 Li s 14 2.974130 1 Li s + 131 -2.546722 7 Li s 73 -2.520533 5 Li s + 6 2.404485 1 Li s 102 2.246877 6 Li s + 8 -2.202621 1 Li py 29 -2.203661 1 Li dzz + 24 -2.190991 1 Li dxx 112 -1.980607 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.531775D-01 + MO Center= 4.9D-01, -1.0D+00, 1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.806392 4 H s 32 -3.410331 2 H s + 97 1.304069 6 Li pz 65 -1.123574 5 Li s + 117 -0.946606 6 Li dzz 95 -0.917733 6 Li px + 112 0.898401 6 Li dxx 123 0.872380 7 Li s + 33 0.752003 2 H s 53 -0.702778 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.559607D-01 + MO Center= -2.7D-02, -1.0D+00, 3.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.105598 6 Li s 14 2.657620 1 Li s + 32 -1.986042 2 H s 10 1.802183 1 Li s + 102 -1.690989 6 Li s 95 -1.423362 6 Li px + 9 -1.340367 1 Li pz 7 -1.324943 1 Li px + 98 -1.211841 6 Li s 24 -1.150073 1 Li dxx + + Vector 105 Occ=0.000000D+00 E= 7.848882D-01 + MO Center= -1.8D-01, -1.3D+00, -2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.577095 1 Li pz 7 2.552368 1 Li px + 32 1.534210 2 H s 52 -1.533779 4 H s + 29 -1.515935 1 Li dzz 24 1.499189 1 Li dxx + 127 -1.029341 7 Li s 69 1.021040 5 Li s + 25 1.013823 1 Li dxy 28 -1.016711 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.116734D-01 + MO Center= 1.7D-01, 1.4D+00, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.914440 1 Li s 32 1.339626 2 H s + 52 1.307046 4 H s 102 -1.035269 6 Li s + 10 -0.936662 1 Li s 9 -0.845993 1 Li pz + 7 -0.832886 1 Li px 123 -0.709891 7 Li s + 41 0.692312 3 H s 6 -0.678660 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.156713D-01 + MO Center= 2.0D-01, 2.3D-01, 2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.195664 7 Li s 65 1.145323 5 Li s + 117 -0.645662 6 Li dzz 112 0.620789 6 Li dxx + 131 0.585153 7 Li s 37 -0.570516 2 H px + 142 0.572185 7 Li dxy 87 -0.557446 5 Li dyz + 59 0.551069 4 H pz 73 -0.522102 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.258716D-01 + MO Center= 1.3D-01, 7.8D-01, 1.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.106603 2 H s 52 2.081789 4 H s + 98 1.837488 6 Li s 65 -1.615128 5 Li s + 123 -1.564008 7 Li s 10 -1.360485 1 Li s + 53 -1.169099 4 H s 33 -1.132045 2 H s + 102 -1.063770 6 Li s 73 0.664887 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.348565D-01 + MO Center= 2.8D-01, 1.7D+00, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.513413 4 H s 32 -1.287496 2 H s + 65 -0.851881 5 Li s 49 0.715474 3 H pz + 156 -0.698449 8 H pz 123 0.694619 7 Li s + 47 -0.690239 3 H px 154 0.673784 8 H px + 87 0.614507 5 Li dyz 142 -0.544895 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.450798D-01 + MO Center= 2.4D-01, 1.5D+00, 2.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.745528 6 Li s 32 -1.316270 2 H s + 52 -1.290592 4 H s 155 0.981661 8 H py + 48 -0.929874 3 H py 95 -0.856666 6 Li px + 10 -0.841450 1 Li s 102 -0.840841 6 Li s + 97 -0.820328 6 Li pz 98 0.736451 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.852429D-01 + MO Center= 1.8D-01, -1.5D-01, 1.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.906713 6 Li s 115 -1.039028 6 Li dyy + 65 -1.003882 5 Li s 33 0.985831 2 H s + 53 0.971459 4 H s 123 -0.973359 7 Li s + 102 0.837402 6 Li s 117 -0.599832 6 Li dzz + 37 -0.591212 2 H px 59 -0.593017 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.129025D+00 + MO Center= -5.9D-01, 7.4D-02, -4.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.064632 7 Li dyz 78 1.027280 5 Li dxy + 123 -0.757069 7 Li s 65 0.753297 5 Li s + 137 -0.585446 7 Li dxz 79 0.579103 5 Li dxz + 145 0.525406 7 Li dyz 84 -0.504583 5 Li dxy + 140 0.460098 7 Li dzz 77 -0.454344 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.130955D+00 + MO Center= -4.6D-01, 1.1D-01, -5.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.815161 1 Li s 78 -1.201248 5 Li dxy + 139 -1.169323 7 Li dyz 10 1.056202 1 Li s + 73 -0.817292 5 Li s 131 -0.813360 7 Li s + 6 -0.717950 1 Li s 84 0.663556 5 Li dxy + 79 -0.653319 5 Li dxz 145 0.649300 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.142316D+00 + MO Center= -3.9D-01, 6.4D-02, -5.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.964118 5 Li dxz 137 -0.917789 7 Li dxz + 85 -0.520325 5 Li dxz 33 0.516856 2 H s + 53 -0.498388 4 H s 143 0.490870 7 Li dxz + 77 0.460900 5 Li dxx 80 -0.449433 5 Li dyy + 140 -0.447045 7 Li dzz 138 0.428258 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.148331D+00 + MO Center= -3.4D-01, -2.5D-01, -1.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.538461 1 Li s 10 2.157497 1 Li s + 98 -1.170864 6 Li s 14 -1.070517 1 Li s + 137 -0.946492 7 Li dxz 79 -0.889848 5 Li dxz + 27 -0.779224 1 Li dyy 65 -0.675215 5 Li s + 123 -0.664522 7 Li s 143 0.603014 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.160119D+00 + MO Center= 3.7D-01, -9.6D-01, 3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.718990 1 Li s 10 2.540841 1 Li s + 27 -1.591186 1 Li dyy 65 -1.481789 5 Li s + 123 -1.387624 7 Li s 24 -1.375631 1 Li dxx + 29 -1.378598 1 Li dzz 94 -1.355903 6 Li s + 98 -1.327716 6 Li s 69 -1.294575 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162882D+00 + MO Center= 6.6D-02, -5.0D-01, 1.8D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.254754 6 Li s 33 -1.539434 2 H s + 102 -1.527111 6 Li s 53 -1.448033 4 H s + 10 1.252019 1 Li s 98 1.032478 6 Li s + 115 -0.966258 6 Li dyy 131 0.795001 7 Li s + 73 0.777860 5 Li s 32 -0.704848 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.163611D+00 + MO Center= -3.2D-01, -1.7D-01, -4.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.169917 7 Li s 65 1.160800 5 Li s + 53 1.142498 4 H s 9 1.072115 1 Li pz + 7 -1.042872 1 Li px 33 -1.004851 2 H s + 78 -0.810042 5 Li dxy 84 0.792017 5 Li dxy + 139 0.789701 7 Li dyz 145 -0.777392 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.171644D+00 + MO Center= 4.8D-01, -5.7D-01, -4.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.187259 5 Li s 123 -1.907578 7 Li s + 131 1.684735 7 Li s 32 1.306694 2 H s + 73 -1.301476 5 Li s 53 -1.259189 4 H s + 52 -1.232619 4 H s 69 1.036353 5 Li s + 81 1.002821 5 Li dyz 88 -1.007092 5 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.172272D+00 + MO Center= -1.3D-01, -9.9D-01, 7.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.719977 7 Li s 94 2.631666 6 Li s + 98 1.853660 6 Li s 33 -1.244304 2 H s + 73 1.033046 5 Li s 117 -1.024766 6 Li dzz + 115 -1.016220 6 Li dyy 141 -0.952691 7 Li dxx + 14 -0.934984 1 Li s 10 -0.864181 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.182538D+00 + MO Center= 1.6D-01, -4.9D-01, 5.4D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.890140 6 Li dxy 110 -0.882645 6 Li dyz + 127 -0.799677 7 Li s 69 0.768482 5 Li s + 131 0.765317 7 Li s 116 0.758403 6 Li dyz + 73 -0.754012 5 Li s 113 -0.757068 6 Li dxy + 82 -0.658912 5 Li dzz 135 0.625727 7 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.184666D+00 + MO Center= 1.6D-01, -7.8D-01, 3.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.817602 6 Li s 6 -1.334551 1 Li s + 114 1.200164 6 Li dxz 115 -1.129887 6 Li dyy + 108 -1.071206 6 Li dxz 102 -0.878154 6 Li s + 14 0.812726 1 Li s 112 -0.754049 6 Li dxx + 117 -0.731481 6 Li dzz 26 -0.683706 1 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.194013D+00 + MO Center= -6.7D-01, -9.4D-01, -6.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.418159 6 Li s 98 -1.541900 6 Li s + 112 -1.355654 6 Li dxx 117 -1.347311 6 Li dzz + 33 1.090996 2 H s 53 1.061830 4 H s + 115 -0.988259 6 Li dyy 102 0.905022 6 Li s + 73 -0.781456 5 Li s 10 -0.772519 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.202452D+00 + MO Center= 3.3D-01, -9.6D-01, 2.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.826454 5 Li s 123 -1.818087 7 Li s + 110 0.971043 6 Li dyz 107 -0.952563 6 Li dxy + 86 -0.848607 5 Li dyy 144 0.833167 7 Li dyy + 82 -0.772411 5 Li dzz 83 -0.760879 5 Li dxx + 135 0.751943 7 Li dxx 146 0.753289 7 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.213025D+00 + MO Center= -4.9D-01, -8.6D-01, -4.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.403753 6 Li s 123 -2.656445 7 Li s + 65 -2.631227 5 Li s 98 1.877150 6 Li s + 6 -1.627945 1 Li s 102 -1.467745 6 Li s + 26 -1.277682 1 Li dxz 69 -1.169740 5 Li s + 127 -1.167316 7 Li s 20 1.020661 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.249695D+00 + MO Center= -9.0D-01, -1.3D+00, -7.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.799966 5 Li s 123 -1.797731 7 Li s + 33 1.377161 2 H s 32 -1.304911 2 H s + 19 1.123262 1 Li dxy 73 -1.117583 5 Li s + 131 1.065615 7 Li s 25 -1.053709 1 Li dxy + 53 -0.969876 4 H s 7 -0.886314 1 Li px + + Vector 127 Occ=0.000000D+00 E= 1.251040D+00 + MO Center= -6.7D-01, -1.2D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.757922 1 Li s 22 -1.208127 1 Li dyz + 52 1.097555 4 H s 53 -1.042695 4 H s + 28 0.837215 1 Li dyz 19 -0.746430 1 Li dxy + 6 -0.619199 1 Li s 9 0.594414 1 Li pz + 21 0.580326 1 Li dyy 95 0.571756 6 Li px + + Vector 128 Occ=0.000000D+00 E= 1.284120D+00 + MO Center= -7.7D-01, -1.1D+00, -7.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.675614 6 Li s 10 -1.767852 1 Li s + 6 -1.646583 1 Li s 20 1.579847 1 Li dxz + 112 -1.374032 6 Li dxx 117 -1.371039 6 Li dzz + 115 -1.320088 6 Li dyy 26 -1.149147 1 Li dxz + 69 1.047052 5 Li s 127 1.050667 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.324814D+00 + MO Center= 2.4D-01, 2.5D+00, 2.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.161099 3 H s 148 -6.164216 8 H s + 47 2.701305 3 H px 49 2.694696 3 H pz + 154 2.689127 8 H px 156 2.682779 8 H pz + 65 -1.602569 5 Li s 123 -1.570533 7 Li s + 14 1.525993 1 Li s 102 -1.515156 6 Li s + + Vector 130 Occ=0.000000D+00 E= 1.333304D+00 + MO Center= -9.0D-01, -1.2D+00, -8.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.810666 7 Li s 65 1.744505 5 Li s + 28 1.408421 1 Li dyz 25 -1.388384 1 Li dxy + 9 1.295787 1 Li pz 7 -1.263632 1 Li px + 22 -1.128030 1 Li dyz 19 1.110788 1 Li dxy + 29 0.781542 1 Li dzz 24 -0.748959 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.369591D+00 + MO Center= 1.2D-01, -4.5D-01, 7.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.899915 8 H s 41 1.820177 3 H s + 14 1.570872 1 Li s 65 1.316104 5 Li s + 123 1.280376 7 Li s 102 -1.264655 6 Li s + 81 0.932634 5 Li dyz 136 0.915067 7 Li dxy + 47 0.846910 3 H px 49 0.843345 3 H pz + + Vector 132 Occ=0.000000D+00 E= 1.418198D+00 + MO Center= 2.8D-01, -9.9D-01, 2.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.948594 5 Li s 123 -2.896120 7 Li s + 83 -1.225778 5 Li dxx 146 1.215711 7 Li dzz + 86 -1.077469 5 Li dyy 144 1.061808 7 Li dyy + 88 -1.030223 5 Li dzz 141 1.013420 7 Li dxx + 80 -0.764078 5 Li dyy 106 -0.757660 6 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.482171D+00 + MO Center= -3.8D-01, -5.0D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.352917 7 Li s 65 12.227096 5 Li s + 6 10.708921 1 Li s 94 9.237421 6 Li s + 141 -4.175966 7 Li dxx 88 -4.136133 5 Li dzz + 144 -4.117017 7 Li dyy 146 -4.112809 7 Li dzz + 83 -4.063601 5 Li dxx 86 -4.075862 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.503937D+00 + MO Center= -5.1D-01, 1.4D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.678140 5 Li s 123 -15.579327 7 Li s + 88 -5.174808 5 Li dzz 86 -5.143038 5 Li dyy + 141 5.139840 7 Li dxx 83 -5.114113 5 Li dxx + 144 5.106074 7 Li dyy 146 5.084880 7 Li dzz + 61 -2.703513 5 Li s 77 -2.689976 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.539228D+00 + MO Center= 6.4D-01, -1.1D+00, 6.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.897648 6 Li s 65 -8.109258 5 Li s + 123 -8.090565 7 Li s 112 -7.091517 6 Li dxx + 117 -7.076750 6 Li dzz 115 -6.538564 6 Li dyy + 109 -3.592962 6 Li dyy 90 -3.497930 6 Li s + 106 -3.230580 6 Li dxx 111 -3.240286 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595616D+00 + MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.737981 1 Li s 24 -7.442889 1 Li dxx + 29 -7.442690 1 Li dzz 27 -6.963103 1 Li dyy + 65 -6.578291 5 Li s 123 -6.611115 7 Li s + 94 -5.480923 6 Li s 2 -3.640684 1 Li s + 21 -3.621309 1 Li dyy 18 -3.438809 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241738D+00 + MO Center= 3.9D-01, 3.0D+00, 4.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.846653 1 Li s 148 1.866551 8 H s + 73 -1.847217 5 Li s 131 -1.854270 7 Li s + 147 -1.219276 8 H s 149 -1.211120 8 H s + 41 1.091280 3 H s 42 -1.070271 3 H s + 40 -1.019617 3 H s 43 0.666643 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.345145D+00 + MO Center= 2.9D-01, 2.9D+00, 3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.258233 6 Li s 41 3.773959 3 H s + 148 -3.477942 8 H s 14 -3.184906 1 Li s + 42 -2.259724 3 H s 149 2.002895 8 H s + 43 1.789246 3 H s 150 -1.612476 8 H s + 40 -1.188655 3 H s 147 0.983537 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.363402D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.793585 2 H s 52 2.800079 4 H s + 33 -2.020231 2 H s 53 -2.019199 4 H s + 31 -1.963631 2 H s 51 -1.966720 4 H s + 98 1.471185 6 Li s 30 1.155388 2 H s + 50 1.156972 4 H s 69 0.901447 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.385140D+00 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.961781 2 H s 52 -2.958381 4 H s + 31 -1.982548 2 H s 51 1.979663 4 H s + 33 -1.511778 2 H s 53 1.505302 4 H s + 30 1.166117 2 H s 50 -1.164296 4 H s + 97 -0.559693 6 Li pz 95 0.551797 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.217613D+00 + MO Center= 3.4D-01, 3.0D+00, 3.6D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.665997 1 Li s 148 0.610211 8 H s + 41 0.581483 3 H s 44 0.524200 3 H px + 46 0.522781 3 H pz 151 -0.518316 8 H px + 153 -0.517518 8 H pz 123 -0.464059 7 Li s + 65 -0.458425 5 Li s 42 -0.415233 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.525443D+00 + MO Center= 3.6D-01, 3.0D+00, 3.8D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.612741 8 H px 153 -0.614220 8 H pz + 44 0.572175 3 H px 46 -0.573973 3 H pz + 131 0.464894 7 Li s 73 -0.458482 5 Li s + 69 0.438360 5 Li s 127 -0.439797 7 Li s + 65 -0.338146 5 Li s 123 0.337785 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.545992D+00 + MO Center= 3.7D-01, 2.9D+00, 3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.872222 8 H py 45 0.802125 3 H py + 123 0.686629 7 Li s 65 0.674768 5 Li s + 102 0.569387 6 Li s 6 -0.549480 1 Li s + 98 -0.473191 6 Li s 155 -0.446731 8 H py + 48 -0.412858 3 H py 27 0.388482 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.741082D+00 + MO Center= 1.7D-01, -1.2D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.072861 2 H s 52 -1.077088 4 H s + 35 -0.796587 2 H py 55 0.797455 4 H py + 38 0.546844 2 H py 58 -0.547865 4 H py + 56 0.390215 4 H pz 34 -0.380472 2 H px + 65 0.365720 5 Li s 123 -0.354051 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.757342D+00 + MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.873343 2 H s 52 0.874590 4 H s + 94 -0.872900 6 Li s 35 -0.782886 2 H py + 55 -0.776056 4 H py 38 0.543316 2 H py + 58 0.538972 4 H py 95 0.471782 6 Li px + 10 -0.462417 1 Li s 97 0.461079 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.814052D+00 + MO Center= -3.0D-03, -1.3D+00, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.545307 1 Li s 14 -1.124832 1 Li s + 36 -0.886718 2 H pz 32 -0.784163 2 H s + 54 -0.784826 4 H px 102 0.770984 6 Li s + 65 0.705135 5 Li s 52 -0.686329 4 H s + 123 0.672079 7 Li s 39 0.664681 2 H pz + + Vector 147 Occ=0.000000D+00 E= 3.817764D+00 + MO Center= 3.0D-01, 5.9D-01, 1.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.712757 4 H px 36 -0.622470 2 H pz + 52 0.582314 4 H s 7 -0.560519 1 Li px + 57 -0.535818 4 H px 9 0.508651 1 Li pz + 32 -0.506890 2 H s 39 0.467806 2 H pz + 44 -0.440301 3 H px 46 0.440038 3 H pz + + Vector 148 Occ=0.000000D+00 E= 3.822187D+00 + MO Center= 2.9D-01, 1.1D+00, 2.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.748325 4 H s 32 0.711878 2 H s + 54 -0.624926 4 H px 36 0.578144 2 H pz + 7 0.559155 1 Li px 9 -0.531401 1 Li pz + 44 -0.492413 3 H px 46 0.493583 3 H pz + 57 0.474929 4 H px 151 0.468341 8 H px + + Vector 149 Occ=0.000000D+00 E= 3.833338D+00 + MO Center= 3.2D-01, 3.0D+00, 3.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.939415 3 H py 152 -0.872101 8 H py + 48 -0.698258 3 H py 155 0.656276 8 H py + 98 0.601923 6 Li s 65 0.520030 5 Li s + 123 0.508575 7 Li s 10 -0.471338 1 Li s + 102 -0.380212 6 Li s 94 -0.361019 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.947796D+00 + MO Center= 2.5D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.613094 6 Li s 56 0.820595 4 H pz + 34 0.776651 2 H px 59 -0.713314 4 H pz + 37 -0.674057 2 H px 14 0.616129 1 Li s + 65 -0.596887 5 Li s 123 -0.557035 7 Li s + 98 -0.509759 6 Li s 115 -0.403614 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.959218D+00 + MO Center= 8.3D-02, -1.3D+00, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.873178 7 Li s 34 0.855815 2 H px + 65 0.834027 5 Li s 56 -0.810893 4 H pz + 37 -0.762586 2 H px 59 0.722700 4 H pz + 35 -0.412771 2 H py 55 0.401136 4 H py + 38 0.366054 2 H py 58 -0.356469 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.304196D+00 + MO Center= -1.6D-01, -5.5D-01, -1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.674793 5 Li s 123 2.645517 7 Li s + 94 2.488782 6 Li s 6 -1.959896 1 Li s + 60 -0.882904 5 Li s 118 -0.872989 7 Li s + 89 -0.832171 6 Li s 88 -0.690419 5 Li dzz + 141 -0.683286 7 Li dxx 61 0.676831 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.332715D+00 + MO Center= -5.0D-01, 7.6D-02, -5.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.434734 5 Li s 123 -3.432270 7 Li s + 60 -1.141819 5 Li s 118 1.138865 7 Li s + 73 0.998437 5 Li s 131 -0.998391 7 Li s + 88 -0.917619 5 Li dzz 141 0.917653 7 Li dxx + 86 -0.912069 5 Li dyy 144 0.911500 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371115D+00 + MO Center= -2.5D-01, -8.3D-01, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.505693 1 Li s 94 -2.074566 6 Li s + 123 1.943974 7 Li s 65 1.898040 5 Li s + 14 1.103137 1 Li s 1 -0.898577 1 Li s + 89 0.848457 6 Li s 102 -0.821395 6 Li s + 118 -0.740596 7 Li s 2 0.723589 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.400458D+00 + MO Center= -7.3D-02, -1.4D+00, -8.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527421 1 Li s 94 2.906537 6 Li s + 1 -1.175254 1 Li s 89 -1.073651 6 Li s + 2 0.914585 1 Li s 24 -0.899295 1 Li dxx + 27 -0.899440 1 Li dyy 29 -0.898091 1 Li dzz + 90 0.864588 6 Li s 14 0.829952 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.962238D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.675456 8 H s 41 1.659708 3 H s + 102 -1.334317 6 Li s 14 1.160157 1 Li s + 47 0.963439 3 H px 49 0.961026 3 H pz + 154 0.959801 8 H px 156 0.957671 8 H pz + 44 -0.832208 3 H px 46 -0.830152 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.783373D+00 - MO Center= 1.5D+00, 1.2D-01, -2.5D+00, r^2= 1.9D-01 + Vector 1 Occ=1.000000D+00 E=-1.782446D+00 + MO Center= 1.4D+00, 1.1D-01, -2.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586477 5 Li s 61 0.436980 5 Li s + 60 0.586771 5 Li s 61 0.437239 5 Li s + 65 0.078501 5 Li s 131 0.039519 7 Li s + 83 -0.033637 5 Li dxx 88 -0.033101 5 Li dzz + 86 -0.032853 5 Li dyy 73 -0.027484 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783326D+00 - MO Center= -2.5D+00, 9.6D-02, 1.5D+00, r^2= 1.9D-01 + Vector 2 Occ=1.000000D+00 E=-1.782358D+00 + MO Center= -2.5D+00, 9.4D-02, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586471 7 Li s 119 0.437019 7 Li s + 118 0.586770 7 Li s 119 0.437252 7 Li s + 123 0.078511 7 Li s 73 0.040708 5 Li s + 146 -0.033678 7 Li dzz 141 -0.033041 7 Li dxx + 144 -0.032814 7 Li dyy 131 -0.029218 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.765302D+00 + Vector 3 Occ=1.000000D+00 E=-1.768740D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587140 6 Li s 90 0.435186 6 Li s + 89 0.587224 6 Li s 90 0.435290 6 Li s + 94 0.088648 6 Li s 112 -0.040045 6 Li dxx + 117 -0.039950 6 Li dzz 115 -0.036251 6 Li dyy + 98 0.028562 6 Li s 14 -0.025724 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759617D+00 + Vector 4 Occ=1.000000D+00 E=-1.757557D+00 MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587167 1 Li s 2 0.433549 1 Li s + 1 0.587245 1 Li s 2 0.433575 1 Li s + 6 0.097788 1 Li s 24 -0.046205 1 Li dxx + 29 -0.046239 1 Li dzz 10 0.045868 1 Li s + 27 -0.042887 1 Li dyy 14 -0.037816 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.694020D-01 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.718411D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247343 3 H s 148 0.244205 8 H s - 42 0.196822 3 H s 149 0.194191 8 H s - 40 0.180936 3 H s 147 0.180459 8 H s + 41 0.247083 3 H s 148 0.243898 8 H s + 42 0.193900 3 H s 149 0.193365 8 H s + 40 0.182175 3 H s 147 0.181779 8 H s + 14 -0.136348 1 Li s 73 0.079392 5 Li s + 131 0.079590 7 Li s 10 -0.051398 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.853152D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.856643D-01 + MO Center= 1.3D-01, -1.2D+00, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.275230 2 H s 52 0.275603 4 H s - 94 0.204731 6 Li s 6 0.189485 1 Li s - 31 0.166908 2 H s 51 0.167095 4 H s + 52 0.275758 4 H s 32 0.273487 2 H s + 94 0.207632 6 Li s 6 0.188473 1 Li s + 51 0.167924 4 H s 31 0.166617 2 H s + 65 0.131772 5 Li s 123 0.130397 7 Li s + 33 -0.123483 2 H s 53 -0.123868 4 H s - Vector 7 Occ=1.000000D+00 E=-2.593153D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.591218D-01 + MO Center= 1.2D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300436 2 H s 52 -0.300127 4 H s - 31 0.188843 2 H s 51 -0.188662 4 H s - 65 -0.159126 5 Li s 123 0.159009 7 Li s + 32 0.300715 2 H s 52 -0.298760 4 H s + 31 0.189657 2 H s 51 -0.188538 4 H s + 65 -0.159718 5 Li s 123 0.159955 7 Li s + 30 0.125472 2 H s 50 -0.124693 4 H s + 61 0.058872 5 Li s 119 -0.058887 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.595064D-01 - MO Center= -7.7D-01, 6.4D-01, -8.5D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.590316D-01 + MO Center= -6.8D-01, 6.4D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.430289 5 Li s 123 0.422074 7 Li s - 69 0.394799 5 Li s 127 0.386915 7 Li s - 14 0.249546 1 Li s 102 -0.221472 6 Li s - 98 -0.190426 6 Li s 68 -0.167181 5 Li pz - 124 -0.163684 7 Li px + 65 0.437467 5 Li s 123 0.413612 7 Li s + 69 0.405881 5 Li s 127 0.380661 7 Li s + 14 0.240863 1 Li s 102 -0.209733 6 Li s + 98 -0.185655 6 Li s 68 -0.169494 5 Li pz + 124 -0.159532 7 Li px 10 0.125686 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.563805D-01 - MO Center= -7.1D-01, 7.8D-01, -6.0D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.558734D-01 + MO Center= -8.0D-01, 7.8D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.435788 7 Li s 69 0.427984 5 Li s - 123 -0.424630 7 Li s 65 0.417033 5 Li s - 73 0.363259 5 Li s 131 -0.363977 7 Li s - 124 0.178817 7 Li px 68 -0.175974 5 Li pz - 33 0.155327 2 H s 53 -0.153731 4 H s + 127 0.448704 7 Li s 123 0.430712 7 Li s + 69 -0.427008 5 Li s 65 -0.407394 5 Li s + 73 -0.375607 5 Li s 131 0.376895 7 Li s + 124 -0.181277 7 Li px 68 0.172290 5 Li pz + 33 -0.166369 2 H s 53 0.160325 4 H s - Vector 10 Occ=0.000000D+00 E=-1.417302D-01 - MO Center= 1.3D+00, -1.2D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.433955D-01 + MO Center= 1.5D+00, -1.2D+00, 1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.643478 6 Li s 102 0.498944 6 Li s - 6 -0.267358 1 Li s 14 -0.248952 1 Li s - 94 0.248361 6 Li s 33 -0.156348 2 H s - 53 -0.156723 4 H s 43 -0.154485 3 H s + 98 0.675181 6 Li s 102 0.442748 6 Li s + 94 0.275849 6 Li s 6 -0.238132 1 Li s + 53 -0.179772 4 H s 33 -0.178243 2 H s + 43 -0.151474 3 H s 14 -0.144891 1 Li s + 99 0.140094 6 Li px 101 0.135837 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.305071D-01 - MO Center= -4.5D-01, -2.4D+00, -4.5D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.302052D-01 + MO Center= -6.5D-01, -2.3D+00, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.820007 1 Li s 98 0.505605 6 Li s - 10 0.423708 1 Li s 33 -0.378873 2 H s - 53 -0.379673 4 H s 73 -0.300616 5 Li s - 131 -0.300840 7 Li s 6 0.231445 1 Li s - 12 -0.201267 1 Li py + 14 0.854189 1 Li s 10 0.443201 1 Li s + 98 0.425548 6 Li s 53 -0.359596 4 H s + 33 -0.357135 2 H s 131 -0.286494 7 Li s + 73 -0.284282 5 Li s 6 0.246875 1 Li s + 12 -0.207068 1 Li py 102 -0.178708 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.117401D-01 - MO Center= -2.4D-01, -7.0D-01, -2.5D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.118392D-01 + MO Center= -2.3D-01, -7.2D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.085306 1 Li s 102 -0.587593 6 Li s - 100 -0.287508 6 Li py 70 0.247618 5 Li px - 130 0.247310 7 Li pz 98 -0.237615 6 Li s - 73 -0.204968 5 Li s 71 -0.198879 5 Li py - 129 -0.198200 7 Li py 131 -0.198241 7 Li s + 14 1.066218 1 Li s 102 -0.540349 6 Li s + 100 -0.305601 6 Li py 70 0.249546 5 Li px + 130 0.246629 7 Li pz 98 -0.227351 6 Li s + 73 -0.213969 5 Li s 131 -0.207738 7 Li s + 71 -0.198796 5 Li py 129 -0.195935 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.077265D-01 - MO Center= -1.5D-01, -1.4D-01, -1.5D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.077735D-01 + MO Center= -8.8D-02, -1.5D-01, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.083820 5 Li s 131 -1.085054 7 Li s - 33 0.473911 2 H s 53 -0.473729 4 H s - 128 -0.371923 7 Li px 72 0.369946 5 Li pz - 17 0.327225 1 Li pz 15 -0.320888 1 Li px - 69 0.298742 5 Li s 127 -0.298825 7 Li s + 73 1.095689 5 Li s 131 -1.101018 7 Li s + 33 0.499818 2 H s 53 -0.501251 4 H s + 72 0.371089 5 Li pz 128 -0.369759 7 Li px + 17 0.335654 1 Li pz 15 -0.328527 1 Li px + 69 0.296768 5 Li s 127 -0.295669 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.007907D-01 - MO Center= 6.0D-01, -9.9D-02, 5.7D-01, r^2= 2.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.008100D-01 + MO Center= 6.1D-01, -1.1D-01, 5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.109444 6 Li s 14 -1.527679 1 Li s - 43 -1.025032 3 H s 150 0.949991 8 H s - 100 0.625730 6 Li py 10 0.388638 1 Li s - 104 0.358196 6 Li py 103 -0.337741 6 Li px - 105 -0.330887 6 Li pz 53 -0.321654 4 H s + 102 2.048115 6 Li s 14 -1.379581 1 Li s + 43 -1.026774 3 H s 150 0.953247 8 H s + 100 0.642692 6 Li py 10 0.403706 1 Li s + 104 0.344248 6 Li py 103 -0.331607 6 Li px + 105 -0.325265 6 Li pz 53 -0.321835 4 H s - Vector 15 Occ=0.000000D+00 E=-9.737792D-02 - MO Center= -2.1D-03, -1.0D+00, 1.6D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.732166D-02 + MO Center= -2.8D-02, -1.0D+00, 7.8D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.525027 2 H s 53 -0.518916 4 H s - 73 0.477191 5 Li s 131 -0.475280 7 Li s - 129 0.467412 7 Li py 71 -0.464046 5 Li py - 101 -0.368144 6 Li pz 99 0.365476 6 Li px - 130 -0.288064 7 Li pz 70 0.284668 5 Li px + 33 0.508548 2 H s 73 0.502342 5 Li s + 53 -0.499765 4 H s 131 -0.491053 7 Li s + 129 0.469136 7 Li py 71 -0.466793 5 Li py + 99 0.366607 6 Li px 101 -0.368045 6 Li pz + 130 -0.279698 7 Li pz 70 0.273888 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.933217D-02 - MO Center= -2.0D-01, 7.1D-02, -1.9D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.917593D-02 + MO Center= -2.0D-01, 1.0D-01, -1.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.415066 1 Li s 102 -1.317457 6 Li s - 129 -0.448780 7 Li py 71 -0.445474 5 Li py - 12 0.412825 1 Li py 150 -0.376727 8 H s - 10 -0.348789 1 Li s 98 0.344235 6 Li s - 103 0.320931 6 Li px 100 0.316624 6 Li py + 102 -1.458968 6 Li s 14 1.393815 1 Li s + 129 -0.440556 7 Li py 71 -0.436107 5 Li py + 12 0.422992 1 Li py 150 -0.393792 8 H s + 98 0.355840 6 Li s 103 0.343451 6 Li px + 105 0.338673 6 Li pz 10 -0.318375 1 Li s - Vector 17 Occ=0.000000D+00 E=-7.366336D-02 - MO Center= 3.4D-01, 2.4D+00, 3.8D-01, r^2= 2.7D+01 + Vector 17 Occ=0.000000D+00 E=-7.345970D-02 + MO Center= 3.9D-01, 2.4D+00, 3.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.674348 1 Li s 131 -3.584814 7 Li s - 73 -3.546157 5 Li s 102 -3.225511 6 Li s - 16 1.145171 1 Li py 150 -1.117544 8 H s - 134 0.847987 7 Li pz 74 0.825569 5 Li px - 15 0.713690 1 Li px 17 0.702690 1 Li pz + 14 9.423690 1 Li s 73 -3.408838 5 Li s + 131 -3.373362 7 Li s 102 -3.340930 6 Li s + 150 -1.101244 8 H s 16 1.095180 1 Li py + 74 0.800165 5 Li px 134 0.801870 7 Li pz + 15 0.688736 1 Li px 17 0.673595 1 Li pz - Vector 18 Occ=0.000000D+00 E=-7.329433D-02 - MO Center= 5.3D-01, -9.9D-01, 3.7D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.323998D-02 + MO Center= 4.8D-01, -9.8D-01, 4.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.369532 5 Li s 33 1.031764 2 H s - 53 -0.996021 4 H s 131 -0.968367 7 Li s - 99 0.813494 6 Li px 101 -0.803852 6 Li pz - 130 0.465324 7 Li pz 70 -0.462779 5 Li px - 76 0.456174 5 Li pz 74 -0.433311 5 Li px + 73 1.197337 5 Li s 131 -1.057492 7 Li s + 33 1.002890 2 H s 53 -1.000148 4 H s + 99 0.828211 6 Li px 101 -0.831688 6 Li pz + 130 0.482491 7 Li pz 70 -0.476632 5 Li px + 74 -0.411400 5 Li px 134 0.409981 7 Li pz - Vector 19 Occ=0.000000D+00 E=-7.280523D-02 - MO Center= 1.9D-01, -6.3D-02, 2.9D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.257757D-02 + MO Center= 3.0D-01, -3.1D-01, 3.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.162178 7 Li s 73 3.068846 5 Li s - 102 -2.756104 6 Li s 14 -2.556544 1 Li s - 43 1.436233 3 H s 150 -1.392903 8 H s - 98 -1.348162 6 Li s 10 -1.080553 1 Li s - 132 0.761104 7 Li px 76 0.731474 5 Li pz + 131 -2.874784 7 Li s 73 -2.842904 5 Li s + 14 2.640798 1 Li s 102 2.185177 6 Li s + 43 -1.370491 3 H s 150 1.372748 8 H s + 98 1.251889 6 Li s 10 1.191612 1 Li s + 69 -0.777201 5 Li s 127 -0.765049 7 Li s - Vector 20 Occ=0.000000D+00 E=-6.565762D-02 - MO Center= 4.9D-01, -1.0D+00, 4.6D-01, r^2= 3.5D+01 + Vector 20 Occ=0.000000D+00 E=-6.530689D-02 + MO Center= 4.8D-01, -7.6D-01, 4.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.640521 6 Li s 14 -3.057666 1 Li s - 73 -3.015673 5 Li s 131 -3.013364 7 Li s - 43 -1.672114 3 H s 103 -1.371462 6 Li px - 105 -1.361059 6 Li pz 150 1.322130 8 H s - 10 -1.067809 1 Li s 98 0.966514 6 Li s + 102 9.900607 6 Li s 73 -3.559128 5 Li s + 131 -3.551063 7 Li s 14 -2.286552 1 Li s + 43 -1.776494 3 H s 150 1.404526 8 H s + 103 -1.396215 6 Li px 105 -1.389949 6 Li pz + 98 0.971662 6 Li s 33 -0.918551 2 H s - Vector 21 Occ=0.000000D+00 E=-6.268463D-02 - MO Center= -9.6D-01, -2.8D+00, -9.7D-01, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.241296D-02 + MO Center= -9.0D-01, -2.7D+00, -9.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.532367 6 Li s 10 1.739163 1 Li s - 14 -1.697942 1 Li s 98 -0.988896 6 Li s - 73 -0.915341 5 Li s 131 -0.864407 7 Li s - 15 -0.829339 1 Li px 33 0.808047 2 H s - 53 0.806503 4 H s 17 -0.791736 1 Li pz + 102 2.708964 6 Li s 14 -2.083786 1 Li s + 10 1.757271 1 Li s 98 -0.964493 6 Li s + 15 -0.897839 1 Li px 17 -0.859060 1 Li pz + 33 0.841903 2 H s 53 0.840896 4 H s + 73 -0.837807 5 Li s 131 -0.768972 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.137404D-02 - MO Center= 5.6D-01, 1.5D-01, 5.9D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.128870D-02 + MO Center= 5.1D-01, 2.1D-01, 5.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.722743 7 Li s 73 2.620697 5 Li s - 103 -1.378616 6 Li px 105 1.378447 6 Li pz - 132 -1.144530 7 Li px 76 1.122665 5 Li pz - 101 1.041845 6 Li pz 99 -1.024116 6 Li px - 17 -0.954100 1 Li pz 15 0.921019 1 Li px + 131 -3.023943 7 Li s 73 2.872925 5 Li s + 103 -1.323311 6 Li px 105 1.326460 6 Li pz + 132 -1.187097 7 Li px 76 1.156438 5 Li pz + 101 1.029804 6 Li pz 99 -1.006720 6 Li px + 17 -0.840092 1 Li pz 13 -0.818784 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.441864D-02 - MO Center= 2.1D+00, -3.6D-01, 2.0D+00, r^2= 3.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.398946D-02 + MO Center= 2.2D+00, -4.2D-01, 2.1D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.897795 1 Li s 102 -8.543352 6 Li s - 73 -3.850766 5 Li s 131 -3.818126 7 Li s - 10 3.558475 1 Li s 103 2.087555 6 Li px - 105 2.045776 6 Li pz 15 1.982464 1 Li px - 17 1.960589 1 Li pz 98 -1.899146 6 Li s + 14 16.554590 1 Li s 102 -8.958208 6 Li s + 10 3.614551 1 Li s 73 -3.504202 5 Li s + 131 -3.469868 7 Li s 103 2.161378 6 Li px + 98 -2.143687 6 Li s 105 2.105748 6 Li pz + 15 1.978932 1 Li px 17 1.971769 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.286571D-02 - MO Center= -4.0D-01, 5.1D-01, -1.4D+00, r^2= 5.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.240935D-02 + MO Center= -5.0D-01, 5.2D-01, -1.4D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.252965 6 Li s 73 -2.971304 5 Li s - 131 -2.969694 7 Li s 98 2.220019 6 Li s - 43 -1.144378 3 H s 15 -1.066016 1 Li px - 105 -1.066472 6 Li pz 16 1.021927 1 Li py - 74 1.020782 5 Li px 134 1.021959 7 Li pz + 102 5.222627 6 Li s 131 -3.055268 7 Li s + 73 -2.996870 5 Li s 98 2.107090 6 Li s + 14 1.396637 1 Li s 43 -1.060988 3 H s + 16 1.036073 1 Li py 134 1.032703 7 Li pz + 74 1.022011 5 Li px 76 -0.919653 5 Li pz - Vector 25 Occ=0.000000D+00 E=-5.264496D-02 - MO Center= -1.9D+00, 1.4D+00, -7.9D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.189900D-02 + MO Center= -1.8D+00, 1.4D+00, -8.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.922619 7 Li px 17 0.805689 1 Li pz - 76 -0.757632 5 Li pz 128 0.754883 7 Li px - 72 -0.698594 5 Li pz 103 0.656091 6 Li px - 53 0.637415 4 H s 127 0.639886 7 Li s - 15 -0.618400 1 Li px 102 -0.575409 6 Li s + 17 0.914539 1 Li pz 132 0.822366 7 Li px + 15 -0.785025 1 Li px 128 0.766444 7 Li px + 72 -0.712096 5 Li pz 76 -0.685100 5 Li pz + 127 0.659340 7 Li s 53 0.633789 4 H s + 69 -0.581020 5 Li s 73 0.580393 5 Li s - Vector 26 Occ=0.000000D+00 E=-4.795849D-02 - MO Center= -8.3D-01, -2.2D+00, -8.1D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.716094D-02 + MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.087105 1 Li s 102 -4.848738 6 Li s - 15 1.601002 1 Li px 17 1.539626 1 Li pz - 10 1.377527 1 Li s 33 -0.899580 2 H s - 53 -0.892910 4 H s 16 0.809010 1 Li py - 150 -0.771964 8 H s 11 0.751376 1 Li px + 14 5.855243 1 Li s 102 -5.561777 6 Li s + 10 1.801661 1 Li s 15 1.535838 1 Li px + 17 1.473793 1 Li pz 33 -0.894118 2 H s + 53 -0.890511 4 H s 11 0.844401 1 Li px + 13 0.825122 1 Li pz 150 -0.776395 8 H s - Vector 27 Occ=0.000000D+00 E=-4.707794D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.658746D-02 + MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.486229 5 Li s 131 -4.508536 7 Li s - 17 2.517188 1 Li pz 15 -2.434099 1 Li px - 76 0.637888 5 Li pz 132 -0.635076 7 Li px - 127 -0.554515 7 Li s 69 0.537366 5 Li s - 103 0.461144 6 Li px 105 -0.459253 6 Li pz + 131 -4.160657 7 Li s 73 4.124510 5 Li s + 17 2.397242 1 Li pz 15 -2.325163 1 Li px + 76 0.623111 5 Li pz 132 -0.618250 7 Li px + 127 -0.559470 7 Li s 69 0.540792 5 Li s + 103 0.510531 6 Li px 105 -0.511490 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.255682D-02 - MO Center= -9.1D-02, -1.0D+00, -1.0D-01, r^2= 6.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.145900D-02 + MO Center= 1.2D-01, -1.1D+00, 1.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.545663 6 Li s 131 -7.637181 7 Li s - 73 -7.540807 5 Li s 14 5.260854 1 Li s - 16 2.918947 1 Li py 104 2.278340 6 Li py - 10 -2.143135 1 Li s 103 -1.636217 6 Li px - 105 -1.592116 6 Li pz 76 -1.206243 5 Li pz + 102 8.932146 6 Li s 131 -7.322605 7 Li s + 73 -7.112988 5 Li s 14 6.109032 1 Li s + 16 2.837592 1 Li py 104 2.207649 6 Li py + 10 -2.069322 1 Li s 103 -1.430459 6 Li px + 105 -1.373434 6 Li pz 132 -1.146818 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.084926D-02 - MO Center= 4.6D-01, -1.5D+00, 4.2D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.010947D-02 + MO Center= 4.9D-01, -1.6D+00, 4.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.483017 7 Li s 73 2.422810 5 Li s - 76 1.193210 5 Li pz 132 -1.189669 7 Li px - 134 0.972063 7 Li pz 74 -0.954892 5 Li px - 75 0.904616 5 Li py 103 -0.899527 6 Li px - 105 0.903200 6 Li pz 133 -0.895866 7 Li py + 131 -1.724515 7 Li s 73 1.638339 5 Li s + 132 -1.096511 7 Li px 76 1.087259 5 Li pz + 75 1.032833 5 Li py 133 -0.997310 7 Li py + 15 0.966450 1 Li px 17 -0.941300 1 Li pz + 105 0.907958 6 Li pz 103 -0.886542 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.966252D-02 - MO Center= -1.8D+00, -1.5D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.867263D-02 + MO Center= -1.8D+00, -1.5D+00, -1.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.939608 1 Li s 73 -9.197137 5 Li s - 131 -9.167977 7 Li s 102 7.887926 6 Li s - 16 3.318416 1 Li py 76 -2.145435 5 Li pz - 132 -2.128771 7 Li px 15 1.621208 1 Li px - 17 1.613065 1 Li pz 98 1.327268 6 Li s + 14 11.846339 1 Li s 131 -9.772007 7 Li s + 73 -9.718421 5 Li s 102 8.133547 6 Li s + 16 3.467555 1 Li py 76 -2.192425 5 Li pz + 132 -2.173857 7 Li px 17 1.601360 1 Li pz + 15 1.562371 1 Li px 98 1.337345 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.498104D-02 - MO Center= -1.5D-01, -1.6D+00, -1.2D-01, r^2= 6.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.431212D-02 + MO Center= -1.3D-01, -1.7D+00, -1.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.231590 7 Li s 73 25.924304 5 Li s - 17 8.282646 1 Li pz 15 -8.143180 1 Li px - 133 4.170971 7 Li py 75 -4.150164 5 Li py - 134 3.818546 7 Li pz 69 3.699350 5 Li s - 74 -3.716156 5 Li px 127 -3.707644 7 Li s + 73 25.104140 5 Li s 131 -25.041854 7 Li s + 17 7.996939 1 Li pz 15 -7.887175 1 Li px + 75 -3.967477 5 Li py 133 3.942908 7 Li py + 69 3.906458 5 Li s 127 -3.893830 7 Li s + 134 3.579074 7 Li pz 74 -3.534335 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.423476D-02 - MO Center= 5.3D-01, -8.3D-01, 5.0D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.303647D-02 + MO Center= 5.2D-01, -8.2D-01, 5.3D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.925294 1 Li s 73 -21.747998 5 Li s - 131 -21.370549 7 Li s 102 12.007528 6 Li s - 76 -3.735592 5 Li pz 132 -3.654160 7 Li px - 134 3.331792 7 Li pz 74 3.308195 5 Li px - 75 3.204105 5 Li py 133 3.112173 7 Li py + 14 33.325477 1 Li s 73 -21.356411 5 Li s + 131 -21.373500 7 Li s 102 10.236881 6 Li s + 76 -3.608515 5 Li pz 132 -3.564161 7 Li px + 134 3.386610 7 Li pz 74 3.313113 5 Li px + 75 3.113498 5 Li py 133 3.088952 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.810841D-02 - MO Center= -8.1D-01, -7.8D-01, -8.1D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.749076D-02 + MO Center= -8.2D-01, -7.7D-01, -8.1D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.655499 1 Li s 102 -10.525645 6 Li s - 131 -4.877578 7 Li s 73 -4.790959 5 Li s - 16 4.512756 1 Li py 104 -3.273982 6 Li py - 74 2.963440 5 Li px 134 2.933969 7 Li pz - 132 1.748297 7 Li px 76 1.724678 5 Li pz + 14 19.947272 1 Li s 102 -11.546949 6 Li s + 16 4.258145 1 Li py 73 -3.967223 5 Li s + 131 -3.981133 7 Li s 104 -3.276460 6 Li py + 74 2.817725 5 Li px 134 2.760480 7 Li pz + 132 1.894846 7 Li px 76 1.863275 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.636928D-02 - MO Center= 6.0D-01, -7.5D-01, 6.0D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.557630D-02 + MO Center= 5.0D-01, -6.2D-01, 5.2D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.288216 6 Li pz 103 4.189294 6 Li px - 74 -3.331264 5 Li px 134 3.326393 7 Li pz - 15 -2.911608 1 Li px 17 2.916529 1 Li pz - 73 1.770166 5 Li s 131 -1.743576 7 Li s - 101 1.182511 6 Li pz 99 -1.164713 6 Li px + 105 -4.193659 6 Li pz 103 4.063451 6 Li px + 74 -3.364591 5 Li px 134 3.379259 7 Li pz + 15 -2.900592 1 Li px 17 2.884290 1 Li pz + 131 -2.083630 7 Li s 73 2.031712 5 Li s + 101 1.114519 6 Li pz 99 -1.094893 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.488587D-02 - MO Center= 1.1D+00, -1.7D+00, 1.1D+00, r^2= 8.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.386764D-02 + MO Center= 1.7D+00, -1.7D+00, 1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 54.249830 1 Li s 102 -46.232923 6 Li s - 103 8.493279 6 Li px 105 8.304255 6 Li pz - 15 8.161599 1 Li px 17 8.051840 1 Li pz - 73 -4.062905 5 Li s 131 -3.846844 7 Li s - 10 -3.534277 1 Li s 16 1.897244 1 Li py + 14 50.123184 1 Li s 102 -45.393811 6 Li s + 103 8.524703 6 Li px 105 8.300633 6 Li pz + 15 7.781033 1 Li px 17 7.635934 1 Li pz + 10 -3.142696 1 Li s 73 -2.513898 5 Li s + 131 -2.149765 7 Li s 98 1.754589 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.327947D-02 - MO Center= -1.3D+00, 1.3D+00, -1.3D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.204761D-02 + MO Center= -1.4D+00, 1.2D+00, -1.3D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.508829 5 Li s 131 -18.460058 7 Li s - 76 5.195741 5 Li pz 132 -5.161435 7 Li px - 105 3.027232 6 Li pz 103 -2.830956 6 Li px - 75 -2.543727 5 Li py 133 2.507959 7 Li py - 134 2.477725 7 Li pz 33 -2.459368 2 H s + 73 18.930974 5 Li s 131 -18.845608 7 Li s + 76 5.305159 5 Li pz 132 -5.254698 7 Li px + 105 3.119681 6 Li pz 103 -2.918263 6 Li px + 75 -2.545470 5 Li py 133 2.507973 7 Li py + 134 2.484447 7 Li pz 33 -2.467672 2 H s - Vector 37 Occ=0.000000D+00 E=-2.035373D-02 - MO Center= -1.2D+00, -2.3D-01, -1.2D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.931778D-02 + MO Center= -1.0D+00, -2.3D-01, -1.1D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.417639 1 Li s 102 -13.382470 6 Li s - 10 5.220237 1 Li s 131 -4.417622 7 Li s - 15 4.391158 1 Li px 17 4.374910 1 Li pz - 69 -4.382375 5 Li s 127 -4.367646 7 Li s - 73 -4.344293 5 Li s 12 2.673585 1 Li py + 14 22.172522 1 Li s 102 -14.630573 6 Li s + 10 5.829490 1 Li s 17 4.548183 1 Li pz + 69 -4.471040 5 Li s 127 -4.291112 7 Li s + 15 4.222096 1 Li px 131 -4.115593 7 Li s + 73 -3.213242 5 Li s 12 2.781484 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.985214D-02 - MO Center= -3.1D-01, 7.1D-01, -3.1D-01, r^2= 7.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.876223D-02 + MO Center= -3.4D-01, 8.1D-01, -2.1D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.195188 7 Li s 73 19.850311 5 Li s - 17 8.983705 1 Li pz 15 -8.816945 1 Li px - 69 -4.259144 5 Li s 127 4.279403 7 Li s - 75 -3.991622 5 Li py 133 3.983832 7 Li py - 134 3.893504 7 Li pz 74 -3.787150 5 Li px + 131 -21.263334 7 Li s 73 20.974810 5 Li s + 17 9.247119 1 Li pz 15 -9.174361 1 Li px + 127 4.237911 7 Li s 75 -4.162974 5 Li py + 133 4.167881 7 Li py 69 -4.033103 5 Li s + 134 4.040111 7 Li pz 74 -3.892091 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.915990D-02 - MO Center= -8.3D-02, 2.7D-01, -5.3D-02, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.795163D-02 + MO Center= -5.8D-01, 4.3D-01, -5.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.123796 1 Li s 73 -13.539714 5 Li s - 131 -13.187621 7 Li s 102 7.945569 6 Li s - 98 -5.183185 6 Li s 33 4.084389 2 H s - 53 4.065871 4 H s 16 3.944702 1 Li py - 74 2.613227 5 Li px 134 2.567115 7 Li pz + 14 31.736790 1 Li s 73 -14.848374 5 Li s + 131 -14.548021 7 Li s 98 -5.216752 6 Li s + 16 4.637071 1 Li py 33 3.913643 2 H s + 53 3.903618 4 H s 15 3.456089 1 Li px + 17 3.179517 1 Li pz 74 2.973950 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.533471D-02 - MO Center= 4.8D-01, -1.1D+00, 4.6D-01, r^2= 5.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.450878D-02 + MO Center= 3.2D-01, -1.2D+00, 3.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.098934 1 Li s 102 -25.559719 6 Li s - 73 -11.054277 5 Li s 131 -11.081015 7 Li s - 10 7.983501 1 Li s 98 -6.961107 6 Li s - 16 5.122302 1 Li py 15 4.225813 1 Li px - 17 4.183522 1 Li pz 103 3.726760 6 Li px + 14 43.990843 1 Li s 102 -25.049833 6 Li s + 73 -9.827347 5 Li s 131 -9.749534 7 Li s + 10 7.894799 1 Li s 98 -6.420442 6 Li s + 16 4.939680 1 Li py 15 3.729354 1 Li px + 103 3.735234 6 Li px 17 3.667319 1 Li pz - Vector 41 Occ=0.000000D+00 E=-9.773422D-03 - MO Center= -6.9D-01, 1.4D-01, -6.9D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.780286D-03 + MO Center= -7.1D-01, 1.3D-01, -7.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.324130 6 Li s 14 -18.452595 1 Li s - 73 -7.906742 5 Li s 131 -7.821298 7 Li s - 98 5.683168 6 Li s 103 -5.029089 6 Li px - 105 -4.955689 6 Li pz 15 -3.822018 1 Li px - 17 -3.776735 1 Li pz 10 -3.690827 1 Li s + 102 33.058409 6 Li s 14 -15.378815 1 Li s + 73 -9.273972 5 Li s 131 -9.215052 7 Li s + 98 5.237700 6 Li s 103 -5.076295 6 Li px + 105 -5.007955 6 Li pz 10 -3.621234 1 Li s + 15 -3.552440 1 Li px 17 -3.491821 1 Li pz - Vector 42 Occ=0.000000D+00 E= 2.032356D-04 - MO Center= -3.7D-01, 9.9D-02, -3.7D-01, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 2.364705D-04 + MO Center= -3.6D-01, 6.6D-02, -3.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.502959 1 Li s 73 -10.843373 5 Li s - 131 -10.724014 7 Li s 10 6.780476 1 Li s - 69 -3.939290 5 Li s 127 -3.943056 7 Li s - 16 3.237726 1 Li py 11 2.161421 1 Li px - 13 2.146582 1 Li pz 74 2.091501 5 Li px + 14 21.689192 1 Li s 73 -10.958828 5 Li s + 131 -10.731203 7 Li s 10 6.863729 1 Li s + 69 -3.920536 5 Li s 127 -3.932433 7 Li s + 16 3.283305 1 Li py 11 2.132129 1 Li px + 13 2.120107 1 Li pz 74 2.066727 5 Li px - Vector 43 Occ=0.000000D+00 E= 2.655746D-03 - MO Center= -6.3D-01, -1.7D+00, -6.4D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.001393D-03 + MO Center= -5.7D-01, -1.8D+00, -5.8D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.225593 7 Li s 73 11.979694 5 Li s - 17 5.231398 1 Li pz 15 -5.106193 1 Li px - 134 1.590578 7 Li pz 74 -1.522015 5 Li px - 133 1.464752 7 Li py 75 -1.452313 5 Li py - 53 1.409001 4 H s 33 -1.395420 2 H s + 131 -13.146062 7 Li s 73 12.668106 5 Li s + 17 5.570723 1 Li pz 15 -5.391339 1 Li px + 134 1.722659 7 Li pz 53 1.702709 4 H s + 33 -1.669278 2 H s 74 -1.605790 5 Li px + 133 1.611232 7 Li py 75 -1.578158 5 Li py - Vector 44 Occ=0.000000D+00 E= 6.069190D-03 - MO Center= -7.9D-01, 7.3D-01, -8.0D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 6.178032D-03 + MO Center= -5.3D-01, -1.3D+00, -5.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.772180 1 Li s 131 -10.031454 7 Li s - 102 -9.949865 6 Li s 73 -9.833005 5 Li s - 10 4.859707 1 Li s 69 -4.384902 5 Li s - 127 -4.387797 7 Li s 15 3.907422 1 Li px - 17 3.898323 1 Li pz 98 -3.287549 6 Li s + 131 -12.173593 7 Li s 73 11.781156 5 Li s + 53 4.820975 4 H s 33 -4.790390 2 H s + 17 3.201820 1 Li pz 15 -2.951890 1 Li px + 133 2.019666 7 Li py 75 -1.988670 5 Li py + 105 1.485715 6 Li pz 13 1.476810 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.558687D-03 - MO Center= -5.3D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 6.660950D-03 + MO Center= -7.8D-01, 7.4D-01, -6.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.148593 5 Li s 131 -12.972898 7 Li s - 33 -4.865225 2 H s 53 4.844233 4 H s - 15 -3.478632 1 Li px 17 3.490009 1 Li pz - 75 -2.239818 5 Li py 133 2.212461 7 Li py - 74 -1.516236 5 Li px 134 1.513764 7 Li pz + 14 30.367889 1 Li s 102 -9.983835 6 Li s + 73 -9.354272 5 Li s 131 -9.004782 7 Li s + 10 5.291246 1 Li s 69 -4.603570 5 Li s + 127 -4.578771 7 Li s 15 3.784156 1 Li px + 17 3.607430 1 Li pz 98 -3.496774 6 Li s - Vector 46 Occ=0.000000D+00 E= 9.051283D-03 - MO Center= 9.1D-02, -1.6D-01, 6.9D-02, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.505627D-03 + MO Center= 1.1D-01, -1.3D-01, 9.0D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.151656 1 Li s 73 -10.868259 5 Li s - 131 -10.528121 7 Li s 10 -5.752867 1 Li s - 102 4.076224 6 Li s 69 3.667585 5 Li s - 127 3.632647 7 Li s 76 -2.618814 5 Li pz - 98 2.589610 6 Li s 132 -2.552539 7 Li px + 14 19.353321 1 Li s 73 -11.546251 5 Li s + 131 -11.088424 7 Li s 10 -5.032005 1 Li s + 69 3.291729 5 Li s 127 3.246965 7 Li s + 76 -2.700744 5 Li pz 132 -2.621297 7 Li px + 98 2.299207 6 Li s 102 2.257376 6 Li s - Vector 47 Occ=0.000000D+00 E= 1.341843D-02 - MO Center= -5.1D-01, 3.1D-01, -5.3D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.388958D-02 + MO Center= -4.7D-01, 2.9D-01, -5.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.358648 7 Li s 73 10.068942 5 Li s - 127 2.378590 7 Li s 69 -2.343403 5 Li s - 132 -2.156260 7 Li px 134 2.135486 7 Li pz - 76 2.123699 5 Li pz 74 -2.074198 5 Li px - 53 2.010495 4 H s 33 -1.984710 2 H s + 131 -8.690698 7 Li s 73 8.307326 5 Li s + 127 2.210934 7 Li s 69 -2.188586 5 Li s + 132 -1.975257 7 Li px 76 1.921043 5 Li pz + 134 1.884307 7 Li pz 74 -1.821615 5 Li px + 53 1.697559 4 H s 33 -1.640655 2 H s - Vector 48 Occ=0.000000D+00 E= 1.855108D-02 - MO Center= 3.3D-01, -1.1D+00, 3.2D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.848911D-02 + MO Center= 4.0D-01, -1.2D+00, 4.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.399981 6 Li s 131 -9.452233 7 Li s - 73 -9.372351 5 Li s 98 -8.588436 6 Li s - 33 2.737471 2 H s 103 -2.732907 6 Li px - 53 2.711658 4 H s 105 -2.672876 6 Li pz - 76 -2.458617 5 Li pz 132 -2.464821 7 Li px + 102 20.288475 6 Li s 131 -10.134778 7 Li s + 73 -9.910398 5 Li s 98 -8.831487 6 Li s + 103 -2.952490 6 Li px 105 -2.887054 6 Li pz + 33 2.693916 2 H s 53 2.663088 4 H s + 132 -2.584919 7 Li px 76 -2.567920 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.296072D-02 - MO Center= -7.3D-01, -1.2D+00, -7.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.360461D-02 + MO Center= -7.8D-01, -1.1D+00, -8.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.362770 6 Li s 73 -9.669644 5 Li s - 131 -9.561189 7 Li s 98 -9.218271 6 Li s - 10 5.147190 1 Li s 14 5.155804 1 Li s - 33 2.620645 2 H s 53 2.619513 4 H s - 103 -2.600097 6 Li px 105 -2.555190 6 Li pz + 102 14.344586 6 Li s 73 -8.628458 5 Li s + 98 -8.534300 6 Li s 131 -8.223673 7 Li s + 10 4.760241 1 Li s 14 2.645203 1 Li s + 103 -2.632281 6 Li px 105 -2.609833 6 Li pz + 53 2.372231 4 H s 33 2.315743 2 H s - Vector 50 Occ=0.000000D+00 E= 2.565832D-02 - MO Center= -4.9D-01, -5.0D-01, -4.6D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.609944D-02 + MO Center= -4.9D-01, -4.7D-01, -4.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.282130 5 Li s 131 -27.389556 7 Li s - 17 7.460170 1 Li pz 15 -7.346486 1 Li px - 134 4.109261 7 Li pz 74 -4.018267 5 Li px - 75 -3.910626 5 Li py 133 3.891123 7 Li py - 127 3.407772 7 Li s 69 -3.387353 5 Li s + 131 -29.251759 7 Li s 73 29.083531 5 Li s + 17 7.861034 1 Li pz 15 -7.789929 1 Li px + 134 4.250621 7 Li pz 74 -4.141804 5 Li px + 75 -4.142465 5 Li py 133 4.140021 7 Li py + 76 3.754272 5 Li pz 132 -3.724310 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.953480D-02 - MO Center= 1.6D-01, -4.8D-01, 1.6D-01, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.005025D-02 + MO Center= 1.2D-01, -4.5D-01, 1.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.177921 5 Li s 131 -8.081910 7 Li s - 69 -2.949022 5 Li s 105 2.958724 6 Li pz - 127 2.946241 7 Li s 103 -2.926716 6 Li px - 76 2.276764 5 Li pz 132 -2.277602 7 Li px - 101 -1.899553 6 Li pz 99 1.846261 6 Li px + 73 6.363768 5 Li s 131 -6.304353 7 Li s + 105 2.835604 6 Li pz 103 -2.769104 6 Li px + 69 -2.667373 5 Li s 127 2.624806 7 Li s + 76 2.035579 5 Li pz 132 -2.038883 7 Li px + 101 -1.906466 6 Li pz 99 1.855211 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.054510D-02 - MO Center= -1.0D-01, -1.2D+00, -1.0D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.121004D-02 + MO Center= -9.0D-02, -1.3D+00, -8.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.579022 1 Li s 102 -17.155216 6 Li s - 73 -8.941045 5 Li s 131 -8.866165 7 Li s - 33 4.302168 2 H s 53 4.300925 4 H s - 15 3.836657 1 Li px 17 3.766749 1 Li pz - 103 2.962581 6 Li px 105 2.925083 6 Li pz + 14 36.735838 1 Li s 102 -16.460663 6 Li s + 73 -9.844859 5 Li s 131 -9.715354 7 Li s + 33 4.682805 2 H s 53 4.661967 4 H s + 15 3.901300 1 Li px 17 3.831519 1 Li pz + 103 2.866071 6 Li px 105 2.806001 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.675849D-02 - MO Center= 1.7D-01, -5.6D-01, 1.7D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.662960D-02 + MO Center= 1.1D-01, -4.6D-01, 1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.749802 1 Li s 98 -6.213891 6 Li s - 69 4.806117 5 Li s 127 4.811943 7 Li s - 73 -3.901437 5 Li s 131 -3.883882 7 Li s - 10 -2.905067 1 Li s 100 -2.728051 6 Li py - 72 2.287758 5 Li pz 128 2.280645 7 Li px + 98 6.362173 6 Li s 69 -4.801754 5 Li s + 127 -4.822835 7 Li s 14 -3.126372 1 Li s + 100 2.712909 6 Li py 131 2.673063 7 Li s + 73 2.630402 5 Li s 102 -2.443242 6 Li s + 72 -2.304140 5 Li pz 128 -2.304755 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.685014D-02 - MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.711143D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.734543 1 Li s 10 -15.334407 1 Li s - 73 -12.894975 5 Li s 131 -12.871214 7 Li s - 102 -7.597536 6 Li s 98 5.633708 6 Li s - 16 4.103998 1 Li py 69 3.396055 5 Li s - 127 3.408693 7 Li s 15 3.362493 1 Li px + 14 36.105830 1 Li s 10 -15.289574 1 Li s + 73 -13.358748 5 Li s 131 -13.328784 7 Li s + 102 -8.048134 6 Li s 98 5.475731 6 Li s + 16 4.212695 1 Li py 69 3.656884 5 Li s + 127 3.663258 7 Li s 15 3.432002 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.886063D-02 - MO Center= -7.4D-01, -1.3D-01, -7.2D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.954078D-02 + MO Center= -7.6D-01, -4.5D-01, -7.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.901202 6 Li s 14 -14.044590 1 Li s - 127 3.287055 7 Li s 69 3.263706 5 Li s - 15 -3.124594 1 Li px 98 -3.114113 6 Li s - 17 -3.071118 1 Li pz 103 -2.883429 6 Li px - 105 -2.849286 6 Li pz 12 -2.717406 1 Li py + 102 14.153166 6 Li s 14 -9.918481 1 Li s + 98 -3.971324 6 Li s 127 3.111272 7 Li s + 69 3.043222 5 Li s 12 -2.744617 1 Li py + 15 -2.690548 1 Li px 17 -2.609178 1 Li pz + 103 -2.509258 6 Li px 105 -2.478247 6 Li pz - Vector 56 Occ=0.000000D+00 E= 6.727257D-02 - MO Center= 1.0D-02, 1.3D+00, 1.1D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.663012D-02 + MO Center= 1.7D-01, -1.6D-01, 1.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.303061 6 Li s 14 17.022299 1 Li s - 43 -4.978902 3 H s 150 4.625130 8 H s - 98 -4.460274 6 Li s 53 4.013876 4 H s - 33 3.813922 2 H s 103 2.624529 6 Li px - 105 2.591884 6 Li pz 10 -2.265027 1 Li s + 131 -10.242973 7 Li s 73 10.177560 5 Li s + 69 -4.899429 5 Li s 127 4.873192 7 Li s + 33 -4.686407 2 H s 53 4.603820 4 H s + 17 2.778800 1 Li pz 15 -2.596078 1 Li px + 134 2.071272 7 Li pz 74 -2.016435 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.779652D-02 - MO Center= 1.5D-01, -1.4D-01, 1.7D-01, r^2= 2.7D+01 + Vector 57 Occ=0.000000D+00 E= 6.929431D-02 + MO Center= -1.6D-02, 1.2D+00, -1.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.956127 7 Li s 73 9.875108 5 Li s - 69 -5.187340 5 Li s 127 5.181975 7 Li s - 33 -4.788561 2 H s 53 4.457074 4 H s - 17 2.813762 1 Li pz 15 -2.791972 1 Li px - 134 2.058546 7 Li pz 74 -2.044948 5 Li px + 102 15.670641 6 Li s 14 -13.643012 1 Li s + 33 -5.205893 2 H s 53 -5.178854 4 H s + 43 4.900334 3 H s 150 -4.607459 8 H s + 98 3.984078 6 Li s 10 3.147917 1 Li s + 42 -2.216176 3 H s 103 -2.216424 6 Li px - Vector 58 Occ=0.000000D+00 E= 6.858499D-02 - MO Center= -3.6D-01, -8.1D-01, -3.8D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.089437D-02 + MO Center= -2.7D-01, -3.6D-01, -3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.998565 1 Li s 102 -16.845382 6 Li s - 53 -6.956130 4 H s 33 -6.841883 2 H s - 10 3.726810 1 Li s 103 2.791300 6 Li px - 105 2.743510 6 Li pz 69 2.572067 5 Li s - 127 2.444008 7 Li s 11 2.170498 1 Li px + 14 19.997841 1 Li s 102 -19.535787 6 Li s + 53 -6.016719 4 H s 33 -5.875146 2 H s + 10 3.862885 1 Li s 103 3.203982 6 Li px + 105 3.128749 6 Li pz 43 -2.747859 3 H s + 150 2.566827 8 H s 69 2.363260 5 Li s - Vector 59 Occ=0.000000D+00 E= 7.156827D-02 - MO Center= -5.8D-01, -1.4D+00, -5.9D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.264405D-02 + MO Center= -6.9D-01, -1.3D+00, -6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -3.126684 5 Li s 127 3.132562 7 Li s - 13 -3.077509 1 Li pz 11 3.037465 1 Li px - 17 1.653246 1 Li pz 15 -1.629723 1 Li px - 70 1.482268 5 Li px 130 -1.486737 7 Li pz - 9 1.190488 1 Li pz 7 -1.173032 1 Li px + 69 3.682376 5 Li s 127 -3.629370 7 Li s + 13 3.280678 1 Li pz 11 -3.172269 1 Li px + 15 1.966484 1 Li px 17 -1.963081 1 Li pz + 131 1.734044 7 Li s 73 -1.720118 5 Li s + 130 1.635790 7 Li pz 70 -1.598109 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.805625D-02 - MO Center= 2.4D-01, -7.3D-01, 2.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.675965D-02 + MO Center= 1.9D-01, -7.1D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.677566 1 Li s 98 -7.186161 6 Li s - 10 6.060576 1 Li s 73 -4.495172 5 Li s - 131 -4.471186 7 Li s 33 3.496448 2 H s - 53 3.465597 4 H s 127 -3.409419 7 Li s - 69 -3.376818 5 Li s 99 2.186053 6 Li px + 14 12.120665 1 Li s 98 -6.822805 6 Li s + 10 6.072262 1 Li s 73 -4.651797 5 Li s + 131 -4.598388 7 Li s 127 -3.694747 7 Li s + 69 -3.637982 5 Li s 33 3.537766 2 H s + 53 3.489988 4 H s 99 2.089053 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.202879D-01 - MO Center= -2.2D-01, -3.3D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.205893D-01 + MO Center= -2.0D-01, -3.4D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.898376 6 Li s 102 -1.589379 6 Li s - 73 1.538469 5 Li s 131 1.539463 7 Li s - 10 -1.500904 1 Li s 14 -1.429432 1 Li s - 85 -0.817707 5 Li dxz 143 -0.818324 7 Li dxz - 94 -0.733875 6 Li s 32 0.716827 2 H s + 98 1.785271 6 Li s 102 -1.566364 6 Li s + 73 1.488683 5 Li s 131 1.467253 7 Li s + 10 -1.376735 1 Li s 14 -1.327151 1 Li s + 85 -0.814285 5 Li dxz 143 -0.799841 7 Li dxz + 32 0.722983 2 H s 94 -0.716237 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.224482D-01 - MO Center= -5.1D-01, -3.5D-02, -5.1D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.227892D-01 + MO Center= -5.1D-01, -3.8D-02, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.755517 4 H s 33 -0.734713 2 H s - 52 -0.687111 4 H s 32 0.676874 2 H s - 83 -0.522627 5 Li dxx 142 -0.513996 7 Li dxy - 146 0.515053 7 Li dzz 87 0.507575 5 Li dyz - 131 -0.408993 7 Li s 73 0.399099 5 Li s + 53 -0.851829 4 H s 33 0.812702 2 H s + 52 0.669484 4 H s 32 -0.637844 2 H s + 83 0.534152 5 Li dxx 146 -0.531256 7 Li dzz + 87 -0.512467 5 Li dyz 142 0.505367 7 Li dxy + 13 -0.431687 1 Li pz 131 0.404010 7 Li s - Vector 63 Occ=0.000000D+00 E= 1.285615D-01 - MO Center= -4.1D-01, -5.0D-01, -4.0D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.281266D-01 + MO Center= -4.2D-01, -5.0D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.622765 1 Li s 98 -4.132850 6 Li s - 14 3.080026 1 Li s 69 -2.854178 5 Li s - 127 -2.859536 7 Li s 33 1.725701 2 H s - 53 1.702744 4 H s 11 1.360016 1 Li px - 12 1.359394 1 Li py 13 1.344151 1 Li pz + 10 6.315077 1 Li s 98 -3.847600 6 Li s + 14 2.894330 1 Li s 69 -2.694366 5 Li s + 127 -2.706745 7 Li s 33 1.534992 2 H s + 53 1.499971 4 H s 12 1.331777 1 Li py + 11 1.282785 1 Li px 13 1.264108 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.350070D-01 - MO Center= 2.7D-02, -7.2D-01, 1.7D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.348708D-01 + MO Center= 2.2D-02, -7.0D-01, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.532643 2 H s 53 -3.530288 4 H s - 13 -0.991690 1 Li pz 11 0.975971 1 Li px - 32 -0.706039 2 H s 52 0.707914 4 H s - 116 0.573690 6 Li dyz 113 -0.562756 6 Li dxy - 144 -0.552463 7 Li dyy 86 0.549638 5 Li dyy + 33 3.465509 2 H s 53 -3.466662 4 H s + 11 1.015029 1 Li px 13 -1.018797 1 Li pz + 32 -0.736995 2 H s 52 0.733460 4 H s + 86 0.563721 5 Li dyy 144 -0.564979 7 Li dyy + 116 0.562021 6 Li dyz 113 -0.550468 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.646411D-01 - MO Center= -1.3D-01, -6.6D-01, -1.8D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.644801D-01 + MO Center= -1.1D-01, -6.6D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.260349 1 Li s 102 2.172990 6 Li s - 131 -1.962864 7 Li s 53 1.823618 4 H s - 73 -1.832126 5 Li s 69 -1.769180 5 Li s - 14 1.754798 1 Li s 127 -1.756233 7 Li s - 33 1.724975 2 H s 12 1.478605 1 Li py + 10 4.397455 1 Li s 131 -1.989490 7 Li s + 102 1.964876 6 Li s 14 1.924836 1 Li s + 53 1.896218 4 H s 69 -1.839389 5 Li s + 127 -1.820569 7 Li s 73 -1.761601 5 Li s + 33 1.706789 2 H s 12 1.528547 1 Li py - Vector 66 Occ=0.000000D+00 E= 1.665396D-01 - MO Center= -3.1D-01, -4.2D-01, -2.5D-01, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.661260D-01 + MO Center= -3.0D-01, -4.3D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.378324 5 Li s 131 -2.271057 7 Li s - 33 -2.058023 2 H s 53 1.970485 4 H s - 17 0.867650 1 Li pz 15 -0.851995 1 Li px - 144 0.708978 7 Li dyy 86 -0.680440 5 Li dyy - 87 0.663418 5 Li dyz 142 -0.662338 7 Li dxy + 73 2.377260 5 Li s 131 -2.207179 7 Li s + 33 -1.964088 2 H s 53 1.811675 4 H s + 17 0.858086 1 Li pz 15 -0.839059 1 Li px + 87 0.716553 5 Li dyz 142 -0.705630 7 Li dxy + 144 0.691823 7 Li dyy 86 -0.643623 5 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.699428D-01 - MO Center= -2.7D-01, -3.3D-01, -2.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.701335D-01 + MO Center= -3.0D-01, -3.0D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.854189 5 Li dxy 145 -0.853391 7 Li dyz - 85 0.809444 5 Li dxz 143 -0.812244 7 Li dxz - 131 0.729213 7 Li s 73 -0.724881 5 Li s - 116 0.594426 6 Li dyz 113 -0.586795 6 Li dxy - 52 0.569438 4 H s 32 -0.564777 2 H s + 131 -0.856039 7 Li s 145 0.851936 7 Li dyz + 84 -0.842706 5 Li dxy 73 0.833723 5 Li s + 85 -0.828404 5 Li dxz 143 0.831106 7 Li dxz + 116 -0.583004 6 Li dyz 113 0.573458 6 Li dxy + 32 0.543173 2 H s 52 -0.545671 4 H s - Vector 68 Occ=0.000000D+00 E= 2.026213D-01 - MO Center= -1.5D-01, -5.1D-01, -1.5D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.029672D-01 + MO Center= -1.1D-01, -4.8D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.210346 1 Li s 14 2.602893 1 Li s - 131 -1.435568 7 Li s 73 -1.412308 5 Li s - 98 -1.298888 6 Li s 87 -0.998305 5 Li dyz - 142 -1.000228 7 Li dxy 11 0.957234 1 Li px - 13 0.946469 1 Li pz 12 0.678863 1 Li py + 10 2.871943 1 Li s 14 2.061343 1 Li s + 131 -1.307389 7 Li s 73 -1.247709 5 Li s + 98 -1.116111 6 Li s 87 -1.012406 5 Li dyz + 142 -0.984992 7 Li dxy 11 0.834933 1 Li px + 13 0.826658 1 Li pz 12 0.644982 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.035602D-01 - MO Center= -3.6D-01, -7.9D-01, -3.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.036834D-01 + MO Center= -3.8D-01, -8.1D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.348441 2 H s 53 -2.330894 4 H s - 84 -1.055566 5 Li dxy 145 1.059109 7 Li dyz - 9 -1.042900 1 Li pz 7 1.023081 1 Li px - 69 -0.957247 5 Li s 73 -0.917426 5 Li s - 127 0.918531 7 Li s 131 0.898026 7 Li s + 33 2.353960 2 H s 53 -2.343848 4 H s + 9 -1.079329 1 Li pz 7 1.064709 1 Li px + 145 1.068618 7 Li dyz 84 -1.061945 5 Li dxy + 69 -1.005401 5 Li s 73 -0.957044 5 Li s + 127 0.915057 7 Li s 131 0.871281 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.103106D-01 - MO Center= 9.0D-02, -1.2D+00, 9.6D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.096501D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.332855 1 Li s 69 -2.334300 5 Li s - 127 -2.345290 7 Li s 53 2.217517 4 H s - 33 2.181242 2 H s 14 2.146129 1 Li s - 114 1.366966 6 Li dxz 98 -1.292080 6 Li s - 131 -1.267724 7 Li s 73 -1.245163 5 Li s + 10 3.192506 1 Li s 14 2.583312 1 Li s + 53 2.370701 4 H s 127 -2.317632 7 Li s + 69 -2.294203 5 Li s 33 2.278390 2 H s + 131 -1.441748 7 Li s 114 1.429421 6 Li dxz + 73 -1.386690 5 Li s 98 -1.365532 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.242964D-01 - MO Center= -4.3D-02, -1.0D+00, -5.1D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.239050D-01 + MO Center= 2.2D-02, -1.0D+00, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.463711 6 Li s 102 -4.041292 6 Li s - 10 2.284127 1 Li s 69 -2.246872 5 Li s - 127 -2.241001 7 Li s 73 1.400803 5 Li s - 131 1.395137 7 Li s 14 1.221667 1 Li s - 33 -1.202438 2 H s 53 -1.189190 4 H s + 98 4.644923 6 Li s 102 -3.799373 6 Li s + 10 2.727241 1 Li s 69 -2.302849 5 Li s + 127 -2.310992 7 Li s 131 1.515454 7 Li s + 53 -1.492185 4 H s 73 1.498471 5 Li s + 33 -1.478373 2 H s 99 -1.084607 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.370902D-01 - MO Center= -8.8D-01, -1.3D+00, -8.8D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.394123D-01 + MO Center= -8.7D-01, -1.3D+00, -8.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.778437 2 H s 52 -1.763901 4 H s - 33 1.447251 2 H s 73 -1.431420 5 Li s - 131 1.426071 7 Li s 53 -1.413305 4 H s - 24 1.341241 1 Li dxx 29 -1.336907 1 Li dzz - 127 -0.839434 7 Li s 69 0.811904 5 Li s + 32 1.585703 2 H s 52 -1.491062 4 H s + 29 -1.370885 1 Li dzz 24 1.362525 1 Li dxx + 33 1.233223 2 H s 73 -1.127339 5 Li s + 131 1.044690 7 Li s 53 -1.029897 4 H s + 127 -0.655098 7 Li s 69 0.649983 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.444075D-01 - MO Center= 1.2D-02, -1.1D+00, 3.2D-03, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.427989D-01 + MO Center= -6.1D-02, -1.1D+00, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.133901 1 Li s 98 -5.072412 6 Li s - 33 3.711095 2 H s 53 3.715167 4 H s - 102 -2.668217 6 Li s 131 -2.058121 7 Li s - 73 -2.033586 5 Li s 114 1.584466 6 Li dxz - 6 -1.568433 1 Li s 52 1.575753 4 H s + 14 7.204763 1 Li s 98 -4.611110 6 Li s + 53 3.693754 4 H s 33 3.636921 2 H s + 102 -2.883403 6 Li s 131 -2.025702 7 Li s + 73 -1.924488 5 Li s 10 -1.710365 1 Li s + 52 1.623302 4 H s 6 -1.603122 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.603923D-01 - MO Center= 2.4D-01, -7.4D-01, 2.4D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.600875D-01 + MO Center= 2.5D-01, -7.2D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.624139 5 Li s 127 -2.633817 7 Li s - 73 -1.904697 5 Li s 131 1.910010 7 Li s - 33 1.666067 2 H s 53 -1.660305 4 H s - 87 -1.219014 5 Li dyz 142 1.214498 7 Li dxy - 116 1.156646 6 Li dyz 113 -1.138759 6 Li dxy + 127 -2.635578 7 Li s 69 2.615769 5 Li s + 73 -1.894520 5 Li s 131 1.873468 7 Li s + 33 1.615736 2 H s 53 -1.549844 4 H s + 142 1.214018 7 Li dxy 87 -1.205321 5 Li dyz + 116 1.152053 6 Li dyz 113 -1.138116 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.774335D-01 - MO Center= -1.6D-01, -9.3D-01, -1.7D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.769347D-01 + MO Center= -3.6D-02, -7.8D-01, -6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.576269 1 Li s 14 -3.620605 1 Li s - 32 -3.433541 2 H s 52 -3.440075 4 H s - 33 -2.544884 2 H s 53 -2.549446 4 H s - 73 2.192590 5 Li s 131 2.200201 7 Li s - 94 1.907812 6 Li s 98 -1.720315 6 Li s + 10 4.844453 1 Li s 52 -3.495984 4 H s + 32 -3.437905 2 H s 53 -2.705179 4 H s + 33 -2.671885 2 H s 102 -2.372447 6 Li s + 94 1.966149 6 Li s 65 1.774489 5 Li s + 98 -1.748590 6 Li s 123 1.731485 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.811999D-01 - MO Center= -5.2D-01, -6.1D-01, -5.1D-01, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.812657D-01 + MO Center= -6.5D-01, -6.7D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.108764 1 Li s 102 -5.805224 6 Li s - 73 -2.806898 5 Li s 131 -2.813237 7 Li s - 33 -1.839852 2 H s 53 -1.840043 4 H s - 94 1.664383 6 Li s 65 1.474356 5 Li s - 123 1.473904 7 Li s 95 -1.288015 6 Li px + 14 11.496778 1 Li s 102 -4.961495 6 Li s + 73 -3.334645 5 Li s 131 -3.333792 7 Li s + 98 1.628924 6 Li s 6 -1.147698 1 Li s + 15 1.097959 1 Li px 17 1.084627 1 Li pz + 53 -1.086752 4 H s 33 -1.078563 2 H s - Vector 77 Occ=0.000000D+00 E= 3.080101D-01 - MO Center= 2.3D-01, -2.8D-01, 2.5D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.082864D-01 + MO Center= -1.2D-01, -6.0D-01, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.352020 6 Li s 14 -7.306155 1 Li s - 10 4.988784 1 Li s 94 -4.441822 6 Li s - 95 3.546717 6 Li px 98 -3.560235 6 Li s - 97 3.397822 6 Li pz 7 3.148757 1 Li px - 9 3.107119 1 Li pz 6 2.760917 1 Li s + 73 6.873169 5 Li s 131 -6.663392 7 Li s + 32 -5.020780 2 H s 52 4.728527 4 H s + 123 2.730586 7 Li s 95 -2.668439 6 Li px + 33 -2.552552 2 H s 65 -2.517399 5 Li s + 53 2.457983 4 H s 125 -2.149302 7 Li py - Vector 78 Occ=0.000000D+00 E= 3.093267D-01 - MO Center= -3.9D-02, -6.1D-01, -5.7D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.090170D-01 + MO Center= 3.5D-01, -2.1D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.769025 5 Li s 131 -6.799727 7 Li s - 32 -4.853482 2 H s 52 4.877213 4 H s - 65 -2.657397 5 Li s 123 2.638955 7 Li s - 33 -2.529921 2 H s 97 2.539663 6 Li pz - 53 2.524841 4 H s 95 -2.418887 6 Li px + 102 8.853826 6 Li s 14 -6.411047 1 Li s + 10 4.394296 1 Li s 94 -4.245070 6 Li s + 97 3.474440 6 Li pz 98 -3.365228 6 Li s + 95 3.087386 6 Li px 7 2.911685 1 Li px + 9 2.829676 1 Li pz 6 2.473662 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.159415D-01 - MO Center= -2.3D-01, 7.6D-01, -2.3D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.163431D-01 + MO Center= -2.1D-01, 6.6D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.147081 1 Li s 98 -2.298621 6 Li s - 69 -2.146517 5 Li s 127 -2.129690 7 Li s - 65 -2.041214 5 Li s 123 -1.999317 7 Li s - 14 -1.965494 1 Li s 6 1.470253 1 Li s - 73 1.475018 5 Li s 131 1.374593 7 Li s + 10 5.485690 1 Li s 14 -2.621345 1 Li s + 98 -2.556677 6 Li s 69 -2.194017 5 Li s + 127 -2.173805 7 Li s 65 -2.093184 5 Li s + 123 -2.049428 7 Li s 6 1.626665 1 Li s + 94 -1.505619 6 Li s 73 1.415755 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.336253D-01 - MO Center= -2.1D-01, -4.1D-01, -2.0D-01, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.342867D-01 + MO Center= -1.2D-01, -4.4D-01, -9.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.644285 6 Li s 14 12.239056 1 Li s - 98 3.157867 6 Li s 26 -2.679722 1 Li dxz - 94 2.658969 6 Li s 95 -2.395616 6 Li px - 97 -2.364648 6 Li pz 123 -2.139736 7 Li s - 65 -2.128743 5 Li s 7 -2.117048 1 Li px + 102 -12.459324 6 Li s 14 11.457908 1 Li s + 98 3.244422 6 Li s 94 2.811412 6 Li s + 26 -2.666660 1 Li dxz 95 -2.354700 6 Li px + 97 -2.329329 6 Li pz 123 -2.134119 7 Li s + 65 -2.097137 5 Li s 7 -2.044127 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.431015D-01 - MO Center= -4.3D-01, -5.2D-02, -4.4D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.431579D-01 + MO Center= -4.7D-01, -2.7D-02, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.528357 1 Li s 73 -1.902143 5 Li s - 131 -1.889239 7 Li s 6 -1.830451 1 Li s - 10 -1.439184 1 Li s 102 -1.218217 6 Li s - 26 1.123500 1 Li dxz 86 0.856574 5 Li dyy - 144 0.851624 7 Li dyy 32 -0.802861 2 H s + 14 6.008905 1 Li s 73 -2.116502 5 Li s + 6 -1.997981 1 Li s 131 -1.759854 7 Li s + 10 -1.713623 1 Li s 102 -1.601701 6 Li s + 26 0.973309 1 Li dxz 144 0.865930 7 Li dyy + 86 0.826342 5 Li dyy 123 -0.806495 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.460700D-01 - MO Center= -4.1D-01, 7.0D-02, -4.0D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.460712D-01 + MO Center= -3.4D-01, 1.2D-01, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.661654 5 Li s 131 -9.675042 7 Li s - 65 -2.573327 5 Li s 123 2.583667 7 Li s - 17 2.393304 1 Li pz 15 -2.355434 1 Li px - 127 2.222622 7 Li s 9 -2.210677 1 Li pz - 69 -2.215473 5 Li s 7 2.168950 1 Li px + 131 -9.970193 7 Li s 73 9.878413 5 Li s + 65 -2.572508 5 Li s 123 2.571913 7 Li s + 17 2.435627 1 Li pz 15 -2.374784 1 Li px + 9 -2.350415 1 Li pz 7 2.283906 1 Li px + 127 2.090328 7 Li s 69 -2.073618 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.608864D-01 - MO Center= -6.0D-01, -3.4D-01, -5.9D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.619573D-01 + MO Center= -6.0D-01, -2.3D-01, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.032098 7 Li s 73 2.020087 5 Li s - 127 -1.106352 7 Li s 69 1.099668 5 Li s - 32 0.917816 2 H s 52 -0.917855 4 H s - 130 0.827759 7 Li pz 70 -0.818154 5 Li px - 13 0.806754 1 Li pz 11 -0.794840 1 Li px + 73 1.526954 5 Li s 131 -1.487826 7 Li s + 127 -1.146932 7 Li s 69 1.114108 5 Li s + 130 0.772611 7 Li pz 13 0.752441 1 Li pz + 70 -0.753386 5 Li px 11 -0.743428 1 Li px + 125 0.731286 7 Li py 67 -0.724617 5 Li py - Vector 84 Occ=0.000000D+00 E= 3.635191D-01 - MO Center= -5.1D-01, -1.4D-01, -4.9D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.636409D-01 + MO Center= -5.7D-01, -3.1D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.240769 2 H s 52 -1.229108 4 H s - 69 0.970540 5 Li s 127 -0.969831 7 Li s - 68 0.873227 5 Li pz 124 -0.873913 7 Li px - 28 0.856893 1 Li dyz 13 0.851975 1 Li pz - 11 -0.844318 1 Li px 25 -0.841370 1 Li dxy + 127 -1.205666 7 Li s 69 1.182635 5 Li s + 32 1.153776 2 H s 52 -1.134647 4 H s + 28 1.062981 1 Li dyz 25 -1.037299 1 Li dxy + 13 0.942229 1 Li pz 11 -0.930594 1 Li px + 124 -0.844167 7 Li px 68 0.835999 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.731695D-01 - MO Center= -1.9D-01, -7.6D-01, -2.0D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.738924D-01 + MO Center= -1.9D-01, -7.5D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.103298 6 Li s 10 -1.758036 1 Li s - 6 -1.687497 1 Li s 14 -1.597735 1 Li s - 32 -1.472399 2 H s 52 -1.457868 4 H s - 98 1.391270 6 Li s 94 1.207099 6 Li s - 65 -1.048399 5 Li s 123 -1.042009 7 Li s + 102 2.069786 6 Li s 10 -1.714643 1 Li s + 14 -1.654134 1 Li s 6 -1.637322 1 Li s + 32 -1.442343 2 H s 98 1.442683 6 Li s + 52 -1.422183 4 H s 94 1.179187 6 Li s + 65 -1.031309 5 Li s 123 -1.029301 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.790085D-01 - MO Center= 1.5D-01, -5.8D-01, 1.3D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.766320D-01 + MO Center= 1.6D-01, -5.4D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.281276 1 Li pz 33 -1.243309 2 H s - 7 1.227470 1 Li px 126 -1.212521 7 Li pz - 53 1.204433 4 H s 66 1.199630 5 Li px - 131 -1.096005 7 Li s 28 -1.027507 1 Li dyz - 25 1.008771 1 Li dxy 73 0.979967 5 Li s + 9 -1.235401 1 Li pz 33 -1.211268 2 H s + 53 1.190187 4 H s 7 1.182287 1 Li px + 66 1.161692 5 Li px 126 -1.153804 7 Li pz + 131 -1.106350 7 Li s 73 0.984191 5 Li s + 28 -0.959713 1 Li dyz 25 0.941484 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.810142D-01 - MO Center= -4.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01 + Vector 87 Occ=0.000000D+00 E= 3.812422D-01 + MO Center= -5.2D-01, -8.2D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.039526 1 Li s 10 -4.891860 1 Li s - 73 -4.117803 5 Li s 131 -4.117315 7 Li s - 102 -3.093816 6 Li s 6 -2.963627 1 Li s - 69 2.454063 5 Li s 127 2.453283 7 Li s - 94 -2.334963 6 Li s 117 1.889849 6 Li dzz + 14 12.334763 1 Li s 10 -4.857486 1 Li s + 73 -4.109363 5 Li s 131 -4.117508 7 Li s + 102 -3.399102 6 Li s 6 -3.044575 1 Li s + 69 2.386522 5 Li s 127 2.381151 7 Li s + 94 -2.108556 6 Li s 112 1.854666 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.916243D-01 - MO Center= -2.7D-01, -8.8D-01, -2.5D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.896307D-01 + MO Center= -2.4D-01, -9.7D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.477374 6 Li s 98 -2.239209 6 Li s - 94 -1.761225 6 Li s 10 1.575475 1 Li s - 73 -1.583295 5 Li s 131 -1.544611 7 Li s - 6 1.091167 1 Li s 11 1.062239 1 Li px - 13 1.055231 1 Li pz 32 1.005111 2 H s + 98 2.300559 6 Li s 102 -2.215920 6 Li s + 10 -1.737773 1 Li s 94 1.711765 6 Li s + 73 1.429622 5 Li s 131 1.386757 7 Li s + 6 -1.186074 1 Li s 11 -1.068413 1 Li px + 13 -1.067012 1 Li pz 26 -0.898379 1 Li dxz - Vector 89 Occ=0.000000D+00 E= 3.991353D-01 - MO Center= -1.2D-01, 3.6D-01, -1.3D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 3.985506D-01 + MO Center= -1.3D-01, 4.5D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.619264 1 Li s 73 -4.831630 5 Li s - 131 -4.819249 7 Li s 10 -2.234553 1 Li s - 6 -2.180054 1 Li s 26 -2.079822 1 Li dxz - 16 1.198403 1 Li py 67 1.046395 5 Li py - 125 1.034522 7 Li py 7 -1.005290 1 Li px + 14 9.951327 1 Li s 73 -4.926697 5 Li s + 131 -4.909910 7 Li s 26 -2.187681 1 Li dxz + 10 -2.152322 1 Li s 6 -2.046026 1 Li s + 16 1.322893 1 Li py 7 -1.245166 1 Li px + 9 -1.232919 1 Li pz 114 1.099692 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.105837D-01 - MO Center= 5.2D-02, -6.1D-01, 4.3D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.119643D-01 + MO Center= -5.6D-02, -5.4D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.594150 2 H s 52 -2.574504 4 H s - 97 -2.422477 6 Li pz 95 2.391564 6 Li px - 126 1.631066 7 Li pz 66 -1.622927 5 Li px - 9 1.596798 1 Li pz 7 -1.575647 1 Li px - 73 1.480927 5 Li s 131 -1.450610 7 Li s + 32 2.346607 2 H s 52 -2.356826 4 H s + 97 -2.217619 6 Li pz 95 2.137493 6 Li px + 7 -2.003002 1 Li px 9 1.989952 1 Li pz + 126 1.853561 7 Li pz 66 -1.811643 5 Li px + 146 -1.640054 7 Li dzz 73 1.606263 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.161948D-01 - MO Center= 7.3D-01, -1.4D+00, 7.2D-01, r^2= 7.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.132452D-01 + MO Center= 7.6D-01, -1.3D+00, 7.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.584193 6 Li py 102 -1.582774 6 Li s - 52 1.569780 4 H s 32 1.547495 2 H s - 6 1.414059 1 Li s 97 1.271720 6 Li pz - 26 1.261723 1 Li dxz 95 1.257582 6 Li px - 131 1.150651 7 Li s 73 1.142941 5 Li s + 102 1.865151 6 Li s 96 -1.627601 6 Li py + 32 -1.581330 2 H s 52 -1.501587 4 H s + 26 -1.403587 1 Li dxz 95 -1.388871 6 Li px + 97 -1.316384 6 Li pz 6 -1.288539 1 Li s + 92 1.110722 6 Li py 114 1.038288 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.259162D-01 - MO Center= -1.3D-01, -3.7D-01, -2.8D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.255568D-01 + MO Center= -5.3D-02, -4.0D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.714692 1 Li px 9 -3.108110 1 Li pz - 52 -2.157712 4 H s 53 2.149222 4 H s - 146 2.050491 7 Li dzz 32 1.999084 2 H s - 28 -1.843366 1 Li dyz 83 -1.816571 5 Li dxx - 33 -1.773046 2 H s 25 1.732483 1 Li dxy + 7 3.520821 1 Li px 9 -2.943372 1 Li pz + 52 -2.689410 4 H s 32 2.302307 2 H s + 53 1.912618 4 H s 146 1.896075 7 Li dzz + 28 -1.688306 1 Li dyz 95 1.653101 6 Li px + 123 -1.645789 7 Li s 83 -1.605773 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.265920D-01 - MO Center= -6.4D-01, -1.1D+00, -4.9D-01, r^2= 9.9D+00 + Vector 93 Occ=0.000000D+00 E= 4.260441D-01 + MO Center= -7.0D-01, -9.7D-01, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.083769 1 Li s 73 -2.930519 5 Li s - 131 -2.941964 7 Li s 26 2.794713 1 Li dxz - 9 2.727356 1 Li pz 97 2.167331 6 Li pz - 114 -2.116061 6 Li dxz 8 -2.007195 1 Li py - 95 1.887134 6 Li px 7 1.760545 1 Li px + 14 8.106491 1 Li s 131 -3.393085 7 Li s + 73 -3.350925 5 Li s 26 2.644148 1 Li dxz + 9 2.572756 1 Li pz 8 -2.047622 1 Li py + 114 -1.916779 6 Li dxz 97 1.873466 6 Li pz + 33 1.761865 2 H s 7 1.600496 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.325062D-01 - MO Center= -2.1D-01, -3.5D-01, -2.1D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.311169D-01 + MO Center= -2.4D-01, -5.2D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.012084 1 Li s 32 -3.101608 2 H s - 52 -3.114134 4 H s 131 -2.448471 7 Li s - 73 -2.419296 5 Li s 112 2.284855 6 Li dxx - 117 2.271431 6 Li dzz 95 -2.023823 6 Li px - 97 -1.988773 6 Li pz 29 -1.815403 1 Li dzz + 14 4.307419 1 Li s 52 -2.963371 4 H s + 32 -2.939334 2 H s 112 2.347273 6 Li dxx + 117 2.319525 6 Li dzz 95 -2.189635 6 Li px + 97 -2.133314 6 Li pz 131 -1.977251 7 Li s + 29 -1.942808 1 Li dzz 24 -1.930107 1 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.633712D-01 - MO Center= 1.1D-01, -3.1D-01, 1.2D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.623299D-01 + MO Center= 9.3D-02, -3.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.967798 2 H s 52 -3.946964 4 H s - 33 -2.520340 2 H s 53 2.529756 4 H s - 73 2.315226 5 Li s 131 -2.318338 7 Li s - 69 -1.610850 5 Li s 127 1.611192 7 Li s - 31 -0.979744 2 H s 51 0.978902 4 H s + 32 4.024089 2 H s 52 -3.980830 4 H s + 33 -2.553951 2 H s 53 2.539091 4 H s + 73 2.285603 5 Li s 131 -2.265019 7 Li s + 69 -1.580244 5 Li s 127 1.581231 7 Li s + 31 -0.992157 2 H s 51 0.985082 4 H s - Vector 96 Occ=0.000000D+00 E= 4.722176D-01 - MO Center= -2.0D-01, -3.8D-02, -2.0D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.732515D-01 + MO Center= -2.2D-01, -7.9D-02, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.985074 2 H s 52 2.994540 4 H s - 24 -2.704186 1 Li dxx 29 -2.690208 1 Li dzz - 7 -2.390858 1 Li px 9 -2.368927 1 Li pz - 6 2.140200 1 Li s 33 -1.937818 2 H s - 53 -1.940381 4 H s 114 1.753113 6 Li dxz + 52 -2.999448 4 H s 32 -2.978816 2 H s + 24 2.743777 1 Li dxx 29 2.727137 1 Li dzz + 7 2.349624 1 Li px 9 2.316218 1 Li pz + 6 -2.235483 1 Li s 33 2.019824 2 H s + 53 2.018653 4 H s 114 -1.660279 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.056659D-01 - MO Center= 1.7D-01, 8.4D-01, 1.7D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.073939D-01 + MO Center= 1.6D-01, 7.6D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.448732 6 Li s 14 4.268511 1 Li s - 10 -2.561009 1 Li s 42 2.299539 3 H s - 32 2.151094 2 H s 52 2.149773 4 H s - 53 -2.158534 4 H s 33 -2.136876 2 H s - 149 -2.110438 8 H s 43 -1.869691 3 H s + 102 -3.996701 6 Li s 14 3.649837 1 Li s + 10 -2.508631 1 Li s 42 2.247504 3 H s + 53 -2.238568 4 H s 33 -2.225555 2 H s + 149 -2.078534 8 H s 32 2.000247 2 H s + 52 2.008863 4 H s 43 -1.843489 3 H s + + Vector 98 Occ=0.000000D+00 E= 5.109350D-01 + MO Center= 2.3D-01, 1.1D+00, 2.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.377196 7 Li s 73 2.340080 5 Li s + 7 1.652425 1 Li px 9 -1.611990 1 Li pz + 68 -1.545213 5 Li pz 124 1.510065 7 Li px + 88 -1.175715 5 Li dzz 65 1.148505 5 Li s + 66 1.153306 5 Li px 141 1.153031 7 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.280953D-01 + MO Center= 1.5D-01, 9.5D-01, 1.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.560374 6 Li s 14 -5.172873 1 Li s + 53 2.464933 4 H s 33 2.428224 2 H s + 98 -2.174956 6 Li s 95 2.065097 6 Li px + 97 2.058281 6 Li pz 149 1.750722 8 H s + 9 1.738806 1 Li pz 8 1.724480 1 Li py + + Vector 100 Occ=0.000000D+00 E= 5.568403D-01 + MO Center= 1.8D-01, 4.8D-01, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.126175 1 Li s 102 -6.822106 6 Li s + 98 -3.808174 6 Li s 53 3.392748 4 H s + 43 -2.821625 3 H s 42 2.768440 3 H s + 150 2.698220 8 H s 7 -2.429716 1 Li px + 149 -2.425297 8 H s 33 2.346673 2 H s + + Vector 101 Occ=0.000000D+00 E= 5.574237D-01 + MO Center= -8.9D-01, -1.0D+00, -2.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.691904 1 Li pz 33 -2.683399 2 H s + 123 -2.102772 7 Li s 14 -1.971494 1 Li s + 102 1.863272 6 Li s 7 -1.645846 1 Li px + 32 1.556843 2 H s 65 1.266212 5 Li s + 28 1.257307 1 Li dyz 25 -1.211765 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.124254D-01 + MO Center= -4.8D-02, -4.3D-01, -4.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.469853 6 Li s 14 2.777563 1 Li s + 6 2.691093 1 Li s 131 -2.370844 7 Li s + 29 -2.342823 1 Li dzz 73 -2.348450 5 Li s + 24 -2.329775 1 Li dxx 8 -2.198601 1 Li py + 102 2.095254 6 Li s 27 -2.023915 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.461625D-01 + MO Center= 4.5D-01, -1.1D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.599438 4 H s 32 3.336759 2 H s + 97 -1.185396 6 Li pz 65 1.088540 5 Li s + 95 0.938655 6 Li px 117 0.916386 6 Li dzz + 123 -0.917600 7 Li s 112 -0.891986 6 Li dxx + 33 -0.783851 2 H s 53 0.767573 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.504426D-01 + MO Center= 1.8D-02, -1.0D+00, 2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.132240 6 Li s 14 2.440108 1 Li s + 32 -1.858777 2 H s 10 1.843484 1 Li s + 102 -1.450513 6 Li s 98 -1.338774 6 Li s + 95 -1.290439 6 Li px 9 -1.279424 1 Li pz + 7 -1.249988 1 Li px 52 -1.223161 4 H s + + Vector 105 Occ=0.000000D+00 E= 7.801912D-01 + MO Center= -1.8D-01, -1.3D+00, -2.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.575552 1 Li pz 7 2.559739 1 Li px + 32 1.560422 2 H s 52 -1.563268 4 H s + 29 -1.498164 1 Li dzz 24 1.487708 1 Li dxx + 65 -1.068427 5 Li s 123 1.064421 7 Li s + 25 1.047763 1 Li dxy 28 -1.050195 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.074232D-01 + MO Center= -7.2D-02, 1.2D+00, 4.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.931586 1 Li s 32 1.492627 2 H s + 102 -1.130656 6 Li s 123 -1.049382 7 Li s + 52 1.032517 4 H s 9 -0.998279 1 Li pz + 10 -0.861425 1 Li s 7 -0.753946 1 Li px + 6 -0.688559 1 Li s 98 0.639844 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.078746D-01 + MO Center= 3.5D-01, 1.0D-01, -2.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.442440 5 Li s 123 -1.138044 7 Li s + 52 -1.055608 4 H s 131 0.796170 7 Li s + 87 -0.698851 5 Li dyz 83 -0.661417 5 Li dxx + 7 0.609820 1 Li px 117 -0.612531 6 Li dzz + 14 -0.587616 1 Li s 59 0.553122 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.186190D-01 + MO Center= 1.3D-01, 7.4D-01, 5.3D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.000804 4 H s 32 1.952911 2 H s + 65 -1.819542 5 Li s 123 -1.720716 7 Li s + 98 1.645245 6 Li s 10 -1.181758 1 Li s + 102 -1.002449 6 Li s 53 -0.960009 4 H s + 33 -0.920441 2 H s 87 0.740506 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.312817D-01 + MO Center= 2.7D-01, 2.0D+00, 2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.451755 4 H s 32 -1.310376 2 H s + 65 -0.765424 5 Li s 49 0.752846 3 H pz + 47 -0.736188 3 H px 156 -0.737058 8 H pz + 154 0.722547 8 H px 123 0.652150 7 Li s + 87 0.547539 5 Li dyz 7 -0.503771 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.380666D-01 + MO Center= 2.4D-01, 1.5D+00, 2.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.700912 6 Li s 32 -1.316679 2 H s + 52 -1.293282 4 H s 155 0.985537 8 H py + 48 -0.918639 3 H py 10 -0.825239 1 Li s + 95 -0.782668 6 Li px 97 -0.748869 6 Li pz + 102 -0.724927 6 Li s 98 0.715359 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.777787D-01 + MO Center= 1.7D-01, 3.6D-02, 1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.762976 6 Li s 33 1.151856 2 H s + 53 1.138971 4 H s 65 -1.005182 5 Li s + 115 -0.984896 6 Li dyy 102 0.977356 6 Li s + 123 -0.977192 7 Li s 32 -0.716056 2 H s + 98 -0.700943 6 Li s 52 -0.646737 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.081982D+00 + MO Center= -5.1D-01, 9.1D-02, -5.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.667468 7 Li dxy 81 0.661744 5 Li dyz + 78 0.635383 5 Li dxy 139 -0.629559 7 Li dyz + 77 -0.599569 5 Li dxx 140 0.595677 7 Li dzz + 52 -0.364852 4 H s 32 0.361373 2 H s + 87 -0.355810 5 Li dyz 142 0.357303 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.093776D+00 + MO Center= -5.3D-01, 8.5D-02, -4.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.091914 1 Li s 139 -1.116427 7 Li dyz + 78 -1.097538 5 Li dxy 10 0.996975 1 Li s + 73 -0.896478 5 Li s 131 -0.884411 7 Li s + 98 -0.625498 6 Li s 127 -0.602948 7 Li s + 145 0.601612 7 Li dyz 69 -0.596815 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.096261D+00 + MO Center= -2.0D+00, 9.1D-02, 1.0D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 1.277064 7 Li dxz 139 0.710222 7 Li dyz + 123 0.690315 7 Li s 98 0.679494 6 Li s + 138 -0.664235 7 Li dyy 143 -0.662131 7 Li dxz + 33 -0.633781 2 H s 95 -0.541263 6 Li px + 102 -0.454029 6 Li s 136 -0.448118 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.096371D+00 + MO Center= 1.0D+00, 1.1D-01, -2.0D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.305537 5 Li dxz 78 0.796442 5 Li dxy + 65 0.748389 5 Li s 53 -0.714896 4 H s + 85 -0.676876 5 Li dxz 80 -0.635781 5 Li dyy + 98 0.572128 6 Li s 97 -0.554492 6 Li pz + 52 -0.474965 4 H s 139 -0.465323 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.128193D+00 + MO Center= -3.6D-01, -6.3D-02, -3.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.219769 4 H s 32 1.208314 2 H s + 53 -0.959760 4 H s 33 0.929214 2 H s + 97 -0.897760 6 Li pz 95 0.876086 6 Li px + 117 0.651266 6 Li dzz 112 -0.629323 6 Li dxx + 80 -0.616400 5 Li dyy 82 0.615108 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.131869D+00 + MO Center= -2.9D-01, -3.0D-01, -4.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.799475 1 Li s 10 2.627211 1 Li s + 98 -2.559385 6 Li s 65 -1.754485 5 Li s + 123 -1.544390 7 Li s 27 -1.509490 1 Li dyy + 33 1.210373 2 H s 53 1.197809 4 H s + 69 -1.131401 5 Li s 127 -1.041063 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136314D+00 + MO Center= -5.0D-01, -3.3D-01, -3.8D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.717457 7 Li s 65 2.560639 5 Li s + 73 -1.574353 5 Li s 131 1.501993 7 Li s + 127 -1.254897 7 Li s 69 1.187464 5 Li s + 9 0.909196 1 Li pz 7 -0.871709 1 Li px + 145 -0.785222 7 Li dyz 139 0.763608 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.141010D+00 + MO Center= 2.9D-02, -6.1D-01, 1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.755629 1 Li s 6 2.198504 1 Li s + 33 -1.732047 2 H s 53 -1.712147 4 H s + 102 -1.501029 6 Li s 131 1.229668 7 Li s + 73 1.147599 5 Li s 14 -1.014231 1 Li s + 94 0.929874 6 Li s 52 -0.798510 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.146977D+00 + MO Center= -4.2D-01, -6.2D-01, -3.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.635219 6 Li s 123 1.908711 7 Li s + 65 1.744129 5 Li s 10 -1.447174 1 Li s + 115 -1.423227 6 Li dyy 6 -1.058330 1 Li s + 117 -1.047973 6 Li dzz 112 -0.991556 6 Li dxx + 135 -0.937338 7 Li dxx 146 -0.878850 7 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.148774D+00 + MO Center= 1.3D-01, -4.0D-01, -2.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.164590 5 Li s 53 -1.051633 4 H s + 33 0.929497 2 H s 83 -0.803219 5 Li dxx + 123 -0.748881 7 Li s 82 -0.698034 5 Li dzz + 9 -0.691275 1 Li pz 146 0.622392 7 Li dzz + 7 0.615906 1 Li px 81 0.566324 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.162864D+00 + MO Center= 6.1D-01, -1.3D+00, 5.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.921890 1 Li s 14 -1.154185 1 Li s + 108 1.106438 6 Li dxz 98 1.023557 6 Li s + 107 0.968153 6 Li dxy 110 0.932481 6 Li dyz + 127 -0.807514 7 Li s 69 -0.802910 5 Li s + 113 -0.761408 6 Li dxy 114 -0.751960 6 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.170934D+00 + MO Center= -6.8D-01, -1.3D+00, -6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.374344 6 Li s 112 -1.001531 6 Li dxx + 117 -0.987935 6 Li dzz 65 -0.950212 5 Li s + 123 -0.934997 7 Li s 19 -0.895398 1 Li dxy + 22 -0.877737 1 Li dyz 6 0.844854 1 Li s + 21 -0.794623 1 Li dyy 98 -0.698238 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.184704D+00 + MO Center= 8.0D-01, -1.4D+00, 7.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.306650 6 Li dyz 123 -1.282678 7 Li s + 65 1.272320 5 Li s 107 -1.267667 6 Li dxy + 33 -0.916628 2 H s 53 0.903450 4 H s + 73 0.875265 5 Li s 131 -0.871796 7 Li s + 116 -0.771515 6 Li dyz 113 0.750839 6 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.194411D+00 + MO Center= 2.5D-01, -1.2D+00, 2.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.360025 6 Li s 6 -3.715962 1 Li s + 123 -2.215240 7 Li s 65 -2.184327 5 Li s + 98 2.178156 6 Li s 102 -1.777940 6 Li s + 115 -1.462932 6 Li dyy 26 -1.447756 1 Li dxz + 114 1.395750 6 Li dxz 27 1.267289 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205240D+00 + MO Center= -3.9D-01, -1.2D+00, -3.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.811415 1 Li s 94 -1.022762 6 Li s + 33 -0.913351 2 H s 53 -0.901221 4 H s + 32 0.888411 2 H s 52 0.882977 4 H s + 19 -0.857877 1 Li dxy 22 -0.833802 1 Li dyz + 98 0.648095 6 Li s 107 0.629474 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.219082D+00 + MO Center= -7.6D-01, -1.3D+00, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.039984 5 Li s 123 -2.001378 7 Li s + 32 -1.158346 2 H s 33 1.162896 2 H s + 52 1.153554 4 H s 53 -1.156777 4 H s + 73 -1.068181 5 Li s 131 1.065846 7 Li s + 22 -0.856729 1 Li dyz 28 0.859464 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.252492D+00 + MO Center= -7.0D-01, -1.1D+00, -6.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.917665 6 Li s 6 -1.950754 1 Li s + 20 1.561417 1 Li dxz 10 -1.491085 1 Li s + 112 -1.178351 6 Li dxx 117 -1.172577 6 Li dzz + 115 -1.108635 6 Li dyy 69 1.101880 5 Li s + 127 1.102282 7 Li s 26 -1.062297 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.290502D+00 + MO Center= -8.7D-01, -1.1D+00, -8.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.116989 7 Li s 65 2.064358 5 Li s + 28 1.447169 1 Li dyz 25 -1.425980 1 Li dxy + 9 1.329121 1 Li pz 7 -1.296556 1 Li px + 22 -1.166942 1 Li dyz 19 1.149902 1 Li dxy + 73 -0.783859 5 Li s 131 0.781184 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.315630D+00 + MO Center= 2.5D-01, 1.9D+00, 2.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.659256 3 H s 148 -5.640864 8 H s + 47 2.462827 3 H px 49 2.457433 3 H pz + 154 2.462262 8 H px 156 2.456026 8 H pz + 65 -2.016037 5 Li s 123 -1.980011 7 Li s + 102 -1.213621 6 Li s 6 -1.136092 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.343437D+00 + MO Center= 2.5D-01, -1.8D-02, 2.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.148465 8 H s 41 3.092978 3 H s + 14 1.996656 1 Li s 102 -1.482214 6 Li s + 47 1.388451 3 H px 49 1.383802 3 H pz + 154 1.367475 8 H px 156 1.365366 8 H pz + 6 -1.012383 1 Li s 98 -0.965025 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.397284D+00 + MO Center= 3.6D-01, -1.1D+00, 3.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.827758 5 Li s 123 -2.743077 7 Li s + 83 -1.182563 5 Li dxx 146 1.162049 7 Li dzz + 86 -1.056742 5 Li dyy 144 1.030225 7 Li dyy + 88 -0.991013 5 Li dzz 141 0.963435 7 Li dxx + 106 -0.798213 6 Li dxx 111 0.759631 6 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450989D+00 + MO Center= -4.7D-01, -1.9D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.942924 5 Li s 123 14.010361 7 Li s + 6 8.765628 1 Li s 94 6.080156 6 Li s + 88 -4.762978 5 Li dzz 141 -4.782516 7 Li dxx + 146 -4.695026 7 Li dzz 83 -4.662668 5 Li dxx + 86 -4.657204 5 Li dyy 144 -4.678718 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.458652D+00 + MO Center= -5.1D-01, 1.4D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.774031 5 Li s 123 -15.705154 7 Li s + 88 -5.228408 5 Li dzz 86 -5.189397 5 Li dyy + 141 5.202547 7 Li dxx 83 -5.143674 5 Li dxx + 144 5.162226 7 Li dyy 146 5.122911 7 Li dzz + 77 -2.739867 5 Li dxx 61 -2.714451 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.524256D+00 + MO Center= 5.1D-01, -1.2D+00, 5.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.566411 6 Li s 6 8.431682 1 Li s + 65 -7.080886 5 Li s 123 -7.104418 7 Li s + 112 -6.794392 6 Li dxx 117 -6.785558 6 Li dzz + 115 -6.412941 6 Li dyy 109 -3.429173 6 Li dyy + 90 -3.392015 6 Li s 106 -3.170673 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.564530D+00 + MO Center= -5.0D-01, -1.3D+00, -5.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.835763 1 Li s 94 -10.258415 6 Li s + 24 -7.170675 1 Li dxx 29 -7.163609 1 Li dzz + 27 -6.599877 1 Li dyy 123 -4.286160 7 Li s + 65 -4.239480 5 Li s 112 4.088498 6 Li dxx + 117 4.065804 6 Li dzz 21 -3.511857 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.240992D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.740489 1 Li s 73 -1.862384 5 Li s + 131 -1.868884 7 Li s 148 1.724188 8 H s + 41 1.238825 3 H s 147 -1.181885 8 H s + 42 -1.142322 3 H s 149 -1.142434 8 H s + 40 -1.063961 3 H s 43 0.725558 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.346181D+00 + MO Center= 3.1D-01, 2.7D+00, 3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.227342 6 Li s 41 3.617012 3 H s + 148 -3.421142 8 H s 14 -3.166065 1 Li s + 42 -2.152724 3 H s 149 1.966620 8 H s + 43 1.710938 3 H s 150 -1.555313 8 H s + 40 -1.119940 3 H s 147 0.993874 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.356509D+00 + MO Center= 1.6D-01, -9.7D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.721771 2 H s 52 2.723459 4 H s + 33 -1.996552 2 H s 53 -1.993185 4 H s + 31 -1.912548 2 H s 51 -1.912447 4 H s + 98 1.476240 6 Li s 14 -1.319600 1 Li s + 30 1.125133 2 H s 50 1.124858 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.377562D+00 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.956712 2 H s 52 -2.957288 4 H s + 31 -1.981357 2 H s 51 1.981236 4 H s + 33 -1.520554 2 H s 53 1.516968 4 H s + 30 1.165884 2 H s 50 -1.165701 4 H s + 97 -0.558048 6 Li pz 95 0.549641 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.217978D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.681580 1 Li s 148 0.608872 8 H s + 41 0.578322 3 H s 44 0.521634 3 H px + 46 0.520239 3 H pz 151 -0.521135 8 H px + 153 -0.520311 8 H pz 123 -0.464832 7 Li s + 65 -0.459170 5 Li s 47 -0.407498 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.543274D+00 + MO Center= 3.5D-01, 3.0D+00, 3.7D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.601661 8 H px 153 -0.603115 8 H pz + 44 0.583577 3 H px 46 -0.585394 3 H pz + 131 0.461990 7 Li s 73 -0.455686 5 Li s + 69 0.436028 5 Li s 127 -0.437401 7 Li s + 65 -0.336673 5 Li s 123 0.335994 7 Li s + + Vector 143 Occ=0.000000D+00 E= 3.563124D+00 + MO Center= 3.5D-01, 2.9D+00, 3.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.854295 8 H py 45 0.819101 3 H py + 123 0.688869 7 Li s 65 0.677332 5 Li s + 102 0.561708 6 Li s 6 -0.525689 1 Li s + 98 -0.463912 6 Li s 155 -0.432873 8 H py + 48 -0.423525 3 H py 27 0.379100 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.733701D+00 + MO Center= 1.6D-01, -1.2D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.109082 2 H s 52 -1.111476 4 H s + 35 -0.806050 2 H py 55 0.805421 4 H py + 38 0.555352 2 H py 58 -0.555373 4 H py + 65 0.374557 5 Li s 123 -0.363832 7 Li s + 56 0.360787 4 H pz 34 -0.351291 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.751517D+00 + MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.912300 2 H s 52 0.915208 4 H s + 94 -0.839072 6 Li s 35 -0.804844 2 H py + 55 -0.799564 4 H py 38 0.560703 2 H py + 58 0.557491 4 H py 65 -0.475923 5 Li s + 123 -0.473652 7 Li s 10 -0.448158 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.800545D+00 + MO Center= 5.0D-02, -1.3D+00, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.507576 1 Li s 14 -1.173806 1 Li s + 36 -0.867740 2 H pz 54 -0.815299 4 H px + 102 0.815209 6 Li s 32 -0.723369 2 H s + 52 -0.672016 4 H s 39 0.648105 2 H pz + 65 0.644575 5 Li s 123 0.628529 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.809759D+00 + MO Center= 2.1D-01, -1.2D+00, 7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.904334 4 H px 36 0.850758 2 H pz + 52 -0.832166 4 H s 32 0.793335 2 H s + 7 0.750208 1 Li px 9 -0.720621 1 Li pz + 57 0.681885 4 H px 39 -0.641290 2 H pz + 24 0.384887 1 Li dxx 29 -0.385567 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.821347D+00 + MO Center= 3.3D-01, 2.8D+00, 3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.639246 3 H px 46 -0.640076 3 H pz + 151 -0.623614 8 H px 153 0.624491 8 H pz + 47 -0.467757 3 H px 49 0.468394 3 H pz + 154 0.457754 8 H px 156 -0.458365 8 H pz + 52 0.335911 4 H s 32 -0.331190 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.833365D+00 + MO Center= 3.4D-01, 3.0D+00, 3.5D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.924276 3 H py 152 -0.892084 8 H py + 48 -0.689290 3 H py 155 0.666086 8 H py + 98 0.613848 6 Li s 65 0.523492 5 Li s + 123 0.512272 7 Li s 10 -0.478222 1 Li s + 102 -0.361088 6 Li s 94 -0.352266 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.942298D+00 + MO Center= 2.8D-01, -1.3D+00, 8.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.637647 6 Li s 56 0.839513 4 H pz + 34 0.766543 2 H px 59 -0.727857 4 H pz + 37 -0.663065 2 H px 14 0.591847 1 Li s + 65 -0.573321 5 Li s 123 -0.507390 7 Li s + 98 -0.504332 6 Li s 115 -0.410444 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.951337D+00 + MO Center= 4.8D-02, -1.3D+00, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.877640 2 H px 123 -0.862415 7 Li s + 56 -0.806155 4 H pz 65 0.806078 5 Li s + 37 -0.778769 2 H px 59 0.715890 4 H pz + 35 -0.393983 2 H py 55 0.373302 4 H py + 38 0.354027 2 H py 95 -0.344326 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.288771D+00 + MO Center= -2.6D-01, -4.8D-01, -2.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.679946 5 Li s 123 2.664872 7 Li s + 94 2.230923 6 Li s 6 -1.972323 1 Li s + 60 -0.917276 5 Li s 118 -0.911982 7 Li s + 89 -0.734419 6 Li s 61 0.715317 5 Li s + 119 0.711184 7 Li s 88 -0.686802 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.314325D+00 + MO Center= -5.0D-01, 7.5D-02, -5.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.348098 5 Li s 123 -3.344519 7 Li s + 60 -1.145203 5 Li s 118 1.142596 7 Li s + 73 0.998629 5 Li s 131 -0.998987 7 Li s + 61 0.889594 5 Li s 88 -0.891255 5 Li dzz + 141 0.890967 7 Li dxx 86 -0.885629 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.355157D+00 + MO Center= -5.2D-01, -9.2D-01, -5.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.130939 1 Li s 123 1.739326 7 Li s + 65 1.711922 5 Li s 94 -1.536391 6 Li s + 14 1.220547 1 Li s 1 -1.133104 1 Li s + 2 0.915549 1 Li s 27 -0.797595 1 Li dyy + 10 -0.789367 1 Li s 24 -0.763510 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.388951D+00 + MO Center= 3.1D-01, -1.4D+00, 2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.389769 6 Li s 6 2.769959 1 Li s + 89 -1.267594 6 Li s 90 1.028927 6 Li s + 1 -0.939217 1 Li s 112 -0.902201 6 Li dxx + 115 -0.901027 6 Li dyy 117 -0.901968 6 Li dzz + 106 -0.837614 6 Li dxx 111 -0.837063 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.028408D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.687300 8 H s 41 1.664773 3 H s + 102 -1.317519 6 Li s 14 1.137195 1 Li s + 47 0.962918 3 H px 49 0.960509 3 H pz + 154 0.958714 8 H px 156 0.956583 8 H pz + 44 -0.831909 3 H px 46 -0.829858 3 H pz alpha - beta orbital overlaps @@ -103233,82 +161805,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.710 0.910 0.757 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.710 0.912 0.757 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 21 19 - overlap 0.867 0.705 0.861 0.963 0.932 0.887 0.586 0.803 0.620 0.843 + overlap 0.872 0.713 0.868 0.962 0.937 0.884 0.564 0.813 0.583 0.789 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 29 30 - overlap 0.640 0.681 0.895 0.646 0.698 0.543 0.785 0.810 0.945 0.843 + beta 21 25 22 24 26 24 27 28 29 30 + overlap 0.645 0.675 0.877 0.661 0.712 0.513 0.771 0.810 0.947 0.820 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 39 37 38 39 - overlap 0.922 0.948 0.897 0.946 0.685 0.935 0.587 0.838 0.971 0.678 + beta 31 32 33 34 35 36 35 37 38 39 + overlap 0.924 0.938 0.898 0.948 0.663 0.932 0.675 0.784 0.970 0.701 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.974 0.777 0.951 0.779 0.868 0.871 0.555 0.665 0.750 0.977 + beta 41 43 42 46 44 47 45 48 49 51 + overlap 0.970 0.802 0.951 0.823 0.877 0.823 0.591 0.658 0.723 0.962 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 53 54 55 57 58 59 56 60 - overlap 0.612 0.927 0.687 0.869 0.867 0.854 0.691 0.860 0.726 0.934 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.737 0.920 0.791 0.884 0.888 0.922 0.716 0.931 0.775 0.930 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.947 0.984 0.936 0.981 0.882 0.937 0.930 0.826 0.980 0.859 + beta 61 62 63 64 65 65 67 68 69 70 + overlap 0.939 0.985 0.928 0.984 0.688 0.713 0.949 0.739 0.978 0.773 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 79 77 78 80 - overlap 0.959 0.990 0.986 0.994 0.793 0.793 0.736 0.793 0.967 0.807 + beta 71 72 73 74 75 76 79 77 77 80 + overlap 0.960 0.992 0.985 0.994 0.912 0.921 0.827 0.703 0.663 0.813 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 86 84 88 87 89 90 - overlap 0.777 0.893 0.782 0.941 0.756 0.646 0.806 0.830 0.871 0.949 + overlap 0.782 0.926 0.744 0.937 0.806 0.624 0.906 0.917 0.891 0.953 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 101 - overlap 0.981 0.974 0.886 0.859 0.991 0.994 0.997 0.995 0.996 0.996 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.966 0.979 0.909 0.878 0.989 0.991 0.997 0.995 0.996 0.962 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.998 0.971 0.972 0.993 0.999 0.982 0.996 0.986 0.999 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.962 0.998 0.997 0.998 0.994 0.963 0.953 0.995 0.995 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 117 121 119 122 118 - overlap 0.997 0.730 0.885 0.721 0.748 0.611 0.713 0.688 0.628 0.688 + beta 111 112 113 112 114 117 119 121 118 122 + overlap 0.996 0.715 0.911 0.666 0.590 0.663 0.797 0.752 0.691 0.608 alpha 121 122 123 124 125 126 127 128 129 130 beta 116 120 123 124 125 127 126 128 130 129 - overlap 0.724 0.535 0.774 0.894 0.863 0.984 0.927 0.978 0.992 0.995 + overlap 0.676 0.587 0.794 0.871 0.835 0.956 0.902 0.979 0.974 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.988 0.997 0.983 0.997 0.944 0.959 0.999 0.990 0.991 1.000 + overlap 0.971 0.997 0.980 0.998 0.950 0.967 0.999 0.991 0.991 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 1.000 1.000 0.998 0.998 0.729 0.976 0.723 0.982 0.999 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.998 0.997 0.856 0.857 0.999 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.984 0.982 1.000 + overlap 0.999 0.997 1.000 0.980 0.979 1.000 -------------------------- Expectation value of S2: @@ -103318,13 +161890,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.34982363 y = -0.92879681 z = -0.35054173 + x = -0.34575641 y = -0.91726742 z = -0.34584152 moments of inertia (a.u.) ------------------ - 435.530782201458 8.970428361303 137.825376406593 - 8.970428361303 545.888182250964 9.948911669391 - 137.825376406593 9.948911669391 430.918733423276 + 433.189891515363 8.404591837991 136.140155725302 + 8.404591837991 547.890199487971 9.426629555714 + 136.140155725302 9.426629555714 429.050296082146 Multipole analysis of the density --------------------------------- @@ -103333,18 +161905,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.414135 3.401844 0.718688 -3.706397 - 1 0 1 0 -0.750805 4.160066 4.120454 -9.031325 - 1 0 0 1 0.398258 3.374170 0.732867 -3.708779 + 1 1 0 0 0.474879 3.412238 0.725583 -3.662943 + 1 0 1 0 -0.739875 4.097376 4.070895 -8.908147 + 1 0 0 1 0.447003 3.365684 0.739881 -3.658562 - 2 2 0 0 -0.134173 -70.751876 -53.075003 123.692705 - 2 1 1 0 0.011150 -1.995023 -1.825606 3.831779 - 2 1 0 1 -12.057298 23.415689 26.256882 -61.729869 - 2 0 2 0 -10.654934 -70.663852 -64.412537 124.421455 - 2 0 1 1 -0.090191 -1.895242 -1.779215 3.584267 - 2 0 0 2 0.261239 -71.606132 -54.019843 125.887214 + 2 2 0 0 -0.063833 -71.013482 -53.166366 124.116016 + 2 1 1 0 -0.026764 -2.152561 -2.070542 4.196339 + 2 1 0 1 -11.799839 23.219178 25.986864 -61.005880 + 2 0 2 0 -10.922015 -69.733319 -63.415978 122.227283 + 2 0 1 1 -0.128767 -2.032522 -2.006555 3.910310 + 2 0 0 2 0.323481 -71.729912 -54.081537 126.134930 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -103360,29 +161992,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.026107 -2.716941 -2.010389 -0.000331 0.000440 -0.000324 - 2 h -1.837729 -2.463412 2.515640 0.000012 -0.000547 0.001476 - 3 h 0.063194 5.746925 0.090181 -0.004655 -0.000461 -0.004650 - 4 h 2.495053 -2.442003 -1.895356 0.001467 -0.000519 -0.000083 - 5 li 2.756330 0.215967 -4.701397 -0.000153 0.000999 0.000510 - 6 li 2.046695 -2.865620 2.001310 -0.000884 0.000421 -0.000805 - 7 li -4.653497 0.179898 2.828724 0.000498 0.001008 -0.000163 - 8 h 1.202827 5.687255 1.226013 0.004046 -0.001341 0.004039 + 1 li -2.006867 -2.722940 -1.989041 -0.000360 0.000531 -0.000349 + 2 h -1.860314 -2.455325 2.472973 -0.000708 -0.000535 0.001074 + 3 h 0.099241 5.716526 0.124728 0.000149 -0.000728 0.000138 + 4 h 2.446771 -2.431147 -1.925090 0.001036 -0.000422 -0.000949 + 5 li 2.735157 0.211952 -4.717171 -0.000096 0.000803 0.000842 + 6 li 2.090871 -2.790521 2.045785 0.000017 0.000562 0.000128 + 7 li -4.674014 0.176402 2.803783 0.000739 0.000893 -0.000116 + 8 h 1.215920 5.637123 1.238758 -0.000778 -0.001104 -0.000768 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.03 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 5.04 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -29.70362937 -5.7D-04 0.00465 0.00191 0.08170 0.16339 1758.7 +@ 23 -29.70380869 -4.6D-04 0.00110 0.00067 0.06413 0.12032 119.3 - Limiting step in negative mode 1 eval=-3.7D-04 grad=-2.1D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-2.5D-04 grad=-2.0D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -103415,9 +162047,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -103441,7 +162073,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -103453,1958 +162085,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1712.1 - Time prior to 1st pass: 1712.1 + Time after variat. SCF: 119.5 + Time prior to 1st pass: 119.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7039337113 -4.66D+01 3.77D-04 6.59D-05 1716.1 - 1.53D-04 6.10D-05 - d= 0,ls=0.0,diis 2 -29.7039915360 -5.78D-05 1.93D-04 9.20D-06 1720.1 - 3.80D-05 7.93D-06 - d= 0,ls=0.0,diis 3 -29.7039993423 -7.81D-06 8.51D-05 6.06D-07 1724.0 - 1.13D-05 4.65D-07 - d= 0,ls=0.0,diis 4 -29.7040002069 -8.65D-07 2.59D-05 1.32D-07 1728.0 - 5.87D-06 8.51D-08 - d= 0,ls=0.0,diis 5 -29.7040002969 -9.00D-08 2.06D-05 7.19D-08 1732.0 - 2.66D-06 3.17D-08 - d= 0,ls=0.0,diis 6 -29.7040003628 -6.59D-08 1.09D-05 4.63D-08 1736.1 - 1.46D-06 1.91D-08 - d= 0,ls=0.0,diis 7 -29.7040004758 -1.13D-07 2.54D-06 7.38D-10 1740.0 - 6.71D-07 4.09D-10 + d= 0,ls=0.0,diis 1 -29.7040845947 -4.66D+01 2.34D-04 2.12D-05 119.8 + 1.47D-04 1.83D-05 + d= 0,ls=0.0,diis 2 -29.7041208804 -3.63D-05 1.70D-04 2.37D-06 120.0 + 4.22D-05 1.73D-06 + d= 0,ls=0.0,diis 3 -29.7041235557 -2.68D-06 6.45D-05 5.25D-07 120.2 + 1.03D-05 4.46D-07 + d= 0,ls=0.0,diis 4 -29.7041242381 -6.82D-07 3.44D-05 1.19D-07 120.4 + 4.71D-06 6.33D-08 + d= 0,ls=0.0,diis 5 -29.7041241117 1.26D-07 2.05D-05 1.68D-07 120.6 + 2.41D-06 6.59D-08 + d= 0,ls=0.0,diis 6 -29.7041245220 -4.10D-07 6.23D-06 7.59D-09 120.9 + 1.31D-06 3.75D-09 - Total DFT energy = -29.704000475833 - One electron energy = -72.439891551729 - Coulomb energy = 31.721577399614 - Exchange-Corr. energy = -5.834304688007 - Nuclear repulsion energy = 16.848618364289 + Total DFT energy = -29.704124522020 + One electron energy = -72.482145349921 + Coulomb energy = 31.741550021969 + Exchange-Corr. energy = -5.834204680766 + Nuclear repulsion energy = 16.870675486698 - Numeric. integr. density = 14.999995848445 + Numeric. integr. density = 14.999995199048 - Total iterative time = 27.9s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783144D+00 - MO Center= 1.5D+00, 9.7D-02, -2.5D+00, r^2= 2.3D-01 + Vector 1 Occ=1.000000D+00 E=-1.783353D+00 + MO Center= 1.4D+00, 9.4D-02, -2.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586498 5 Li s 61 0.435360 5 Li s + 60 0.587293 5 Li s 61 0.435948 5 Li s + 65 0.091285 5 Li s 131 0.040617 7 Li s + 83 -0.036583 5 Li dxx 88 -0.036323 5 Li dzz + 86 -0.036141 5 Li dyy 73 -0.032199 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.783123D+00 - MO Center= -2.4D+00, 7.8D-02, 1.5D+00, r^2= 2.3D-01 + Vector 2 Occ=1.000000D+00 E=-1.783263D+00 + MO Center= -2.5D+00, 7.4D-02, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586491 7 Li s 119 0.435405 7 Li s + 118 0.587298 7 Li s 119 0.435945 7 Li s + 123 0.091291 7 Li s 73 0.041443 5 Li s + 146 -0.036639 7 Li dzz 141 -0.036276 7 Li dxx + 144 -0.036102 7 Li dyy 131 -0.033325 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764482D+00 + Vector 3 Occ=1.000000D+00 E=-1.766303D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587213 6 Li s 90 0.435208 6 Li s + 89 0.587275 6 Li s 90 0.435252 6 Li s + 94 0.086867 6 Li s 112 -0.039634 6 Li dxx + 117 -0.039519 6 Li dzz 115 -0.035645 6 Li dyy + 98 0.027463 6 Li s 102 -0.026035 6 Li s + 14 -0.025357 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759379D+00 + Vector 4 Occ=1.000000D+00 E=-1.757690D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588025 1 Li s 2 0.431825 1 Li s + 1 0.588054 1 Li s 2 0.431836 1 Li s + 6 0.106467 1 Li s 24 -0.046771 1 Li dxx + 29 -0.046760 1 Li dzz 27 -0.044080 1 Li dyy + 10 0.043247 1 Li s 14 -0.040454 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.702614D-01 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.707167D-01 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246169 3 H s 148 0.247039 8 H s - 42 0.192638 3 H s 149 0.193363 8 H s - 40 0.181892 3 H s 147 0.182200 8 H s - 14 -0.164210 1 Li s + 41 0.246265 3 H s 148 0.247035 8 H s + 42 0.192414 3 H s 149 0.193092 8 H s + 40 0.182020 3 H s 147 0.182321 8 H s + 14 -0.171432 1 Li s 73 0.090512 5 Li s + 131 0.090573 7 Li s 43 -0.028547 3 H s - Vector 6 Occ=1.000000D+00 E=-2.890035D-01 - MO Center= 8.0D-02, -1.2D+00, 7.4D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.889953D-01 + MO Center= 8.1D-02, -1.2D+00, 6.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241557 2 H s 52 0.241333 4 H s - 94 0.229783 6 Li s 6 0.193747 1 Li s - 31 0.166819 2 H s 51 0.166592 4 H s + 52 0.241534 4 H s 32 0.240008 2 H s + 94 0.231901 6 Li s 6 0.195601 1 Li s + 31 0.166229 2 H s 51 0.166881 4 H s + 65 0.124674 5 Li s 123 0.124471 7 Li s + 30 0.111617 2 H s 50 0.112037 4 H s - Vector 7 Occ=1.000000D+00 E=-2.602731D-01 - MO Center= 1.2D-01, -1.2D+00, 1.0D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.602966D-01 + MO Center= 1.0D-01, -1.2D+00, 1.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.294172 2 H s 52 -0.294489 4 H s - 31 0.187957 2 H s 51 -0.188117 4 H s - 65 -0.159165 5 Li s 123 0.158965 7 Li s + 32 0.294672 2 H s 52 -0.294263 4 H s + 31 0.188178 2 H s 51 -0.187637 4 H s + 65 -0.160097 5 Li s 123 0.160763 7 Li s + 30 0.123557 2 H s 50 -0.123173 4 H s + 61 0.058766 5 Li s 119 -0.058836 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.674793D-01 - MO Center= -1.4D+00, -9.4D-02, -1.3D+00, r^2= 8.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.678900D-01 + MO Center= -1.4D+00, -1.0D-01, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.466570 1 Li s 102 -0.430647 6 Li s - 10 0.424028 1 Li s 6 0.216884 1 Li s - 65 0.217524 5 Li s 123 0.217265 7 Li s - 98 -0.186250 6 Li s + 14 0.473330 1 Li s 10 0.426383 1 Li s + 102 -0.425550 6 Li s 123 0.222912 7 Li s + 65 0.221299 5 Li s 6 0.209110 1 Li s + 98 -0.186833 6 Li s 66 -0.144711 5 Li px + 126 -0.143915 7 Li pz 94 -0.136813 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.433780D-01 - MO Center= -1.1D+00, 4.9D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.433544D-01 + MO Center= -1.1D+00, 4.7D-01, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.470095 5 Li s 131 -0.470032 7 Li s - 69 0.372954 5 Li s 127 -0.372557 7 Li s - 65 0.322800 5 Li s 123 -0.322193 7 Li s + 73 0.478391 5 Li s 131 -0.479076 7 Li s + 69 0.371687 5 Li s 127 -0.368751 7 Li s + 65 0.326852 5 Li s 123 -0.325552 7 Li s + 124 0.145852 7 Li px 68 -0.144333 5 Li pz + 53 -0.135870 4 H s 33 0.134943 2 H s - Vector 10 Occ=0.000000D+00 E=-1.309955D-01 - MO Center= 4.8D-01, 1.1D-01, 4.8D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.306346D-01 + MO Center= 5.0D-01, 9.4D-02, 5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.794727 6 Li s 14 -0.393758 1 Li s - 69 0.313945 5 Li s 127 0.315044 7 Li s - 6 -0.256117 1 Li s 94 0.202671 6 Li s - 70 0.183626 5 Li px 130 0.184256 7 Li pz - 65 0.178415 5 Li s 123 0.179241 7 Li s + 102 0.775562 6 Li s 69 0.307044 5 Li s + 127 0.307079 7 Li s 14 -0.300297 1 Li s + 6 -0.257966 1 Li s 94 0.212016 6 Li s + 70 0.183667 5 Li px 130 0.182764 7 Li pz + 123 0.173455 7 Li s 65 0.170962 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.204264D-01 - MO Center= -2.8D-01, -2.5D+00, -2.9D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.204299D-01 + MO Center= -2.9D-01, -2.5D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.932880 1 Li s 73 -0.952246 5 Li s - 131 -0.951633 7 Li s 98 0.392325 6 Li s - 102 0.309014 6 Li s 16 0.243040 1 Li py - 33 -0.197868 2 H s 53 -0.197102 4 H s - 15 0.185288 1 Li px 10 0.183608 1 Li s + 14 2.028660 1 Li s 131 -0.985750 7 Li s + 73 -0.976396 5 Li s 98 0.374223 6 Li s + 102 0.264274 6 Li s 16 0.259679 1 Li py + 33 -0.191111 2 H s 53 -0.191271 4 H s + 10 0.189626 1 Li s 12 -0.185429 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.127715D-01 - MO Center= 3.0D-01, -4.6D-01, 1.0D+00, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.131068D-01 + MO Center= 7.2D-01, -5.6D-01, 6.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.951018 6 Li s 131 -1.085406 7 Li s - 14 -0.911618 1 Li s 53 -0.373340 4 H s - 15 -0.357753 1 Li px 99 0.322983 6 Li px - 130 -0.297846 7 Li pz 10 0.282759 1 Li s - 103 -0.270127 6 Li px 98 0.265867 6 Li s + 102 2.071916 6 Li s 14 -0.981215 1 Li s + 73 -0.540068 5 Li s 131 -0.529783 7 Li s + 10 0.303495 1 Li s 98 0.283217 6 Li s + 103 -0.267005 6 Li px 99 0.264334 6 Li px + 101 0.261943 6 Li pz 105 -0.262484 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.127645D-01 - MO Center= 7.8D-01, -5.0D-02, 1.4D-02, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.124332D-01 + MO Center= 3.1D-01, 6.7D-02, 3.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.494965 5 Li s 131 -1.034759 7 Li s - 102 -0.892406 6 Li s 33 0.459533 2 H s - 17 0.432012 1 Li pz 14 0.418437 1 Li s - 70 0.382860 5 Li px 101 -0.293855 6 Li pz - 53 -0.270867 4 H s 69 0.269690 5 Li s + 73 1.459955 5 Li s 131 -1.460596 7 Li s + 53 -0.409140 4 H s 33 0.406935 2 H s + 17 0.396482 1 Li pz 15 -0.394484 1 Li px + 70 0.344938 5 Li px 130 -0.345010 7 Li pz + 69 0.222194 5 Li s 127 -0.222870 7 Li s - Vector 14 Occ=0.000000D+00 E=-9.494298D-02 - MO Center= 7.4D-01, -4.5D-01, 7.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.491348D-02 + MO Center= 7.3D-01, -4.1D-01, 7.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.621451 1 Li s 102 -2.114525 6 Li s - 150 -0.881059 8 H s 43 0.781901 3 H s - 100 -0.524209 6 Li py 104 -0.519063 6 Li py - 15 0.408233 1 Li px 17 0.400007 1 Li pz - 103 0.347215 6 Li px 73 -0.342564 5 Li s + 14 2.713303 1 Li s 102 -2.295798 6 Li s + 150 -0.872552 8 H s 43 0.777047 3 H s + 100 -0.530578 6 Li py 104 -0.520142 6 Li py + 15 0.418102 1 Li px 17 0.411269 1 Li pz + 103 0.368524 6 Li px 105 0.359483 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.250492D-02 - MO Center= -4.3D-01, -1.3D+00, -4.3D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.251983D-02 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.442719 7 Li s 129 -0.435645 7 Li py - 71 0.432334 5 Li py 73 -0.430327 5 Li s - 33 -0.290067 2 H s 53 0.287471 4 H s - 75 0.282175 5 Li py 133 -0.283301 7 Li py - 99 -0.267390 6 Li px 101 0.268020 6 Li pz + 71 0.434461 5 Li py 129 -0.433527 7 Li py + 131 0.419571 7 Li s 73 -0.406340 5 Li s + 33 -0.280392 2 H s 53 0.281598 4 H s + 75 0.275296 5 Li py 133 -0.274904 7 Li py + 101 0.258585 6 Li pz 99 -0.257062 6 Li px - Vector 16 Occ=0.000000D+00 E=-8.489818D-02 - MO Center= -2.7D-02, 1.4D+00, -8.8D-03, r^2= 3.3D+01 + Vector 16 Occ=0.000000D+00 E=-8.481558D-02 + MO Center= -2.4D-02, 1.5D+00, -4.5D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.851699 1 Li s 73 -0.834474 5 Li s - 131 -0.832959 7 Li s 150 -0.705479 8 H s - 69 0.640123 5 Li s 127 0.642401 7 Li s - 10 -0.633617 1 Li s 16 0.508509 1 Li py - 43 0.493694 3 H s 71 -0.443892 5 Li py + 14 0.918620 1 Li s 73 -0.882039 5 Li s + 131 -0.875045 7 Li s 150 -0.726015 8 H s + 10 -0.660718 1 Li s 69 0.630406 5 Li s + 127 0.628756 7 Li s 16 0.523531 1 Li py + 43 0.500175 3 H s 71 -0.432941 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.798868D-02 - MO Center= -5.3D-01, -7.5D-01, -5.3D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.826904D-02 + MO Center= -4.9D-01, -7.8D-01, -4.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.172515 1 Li s 73 -1.529525 5 Li s - 131 -1.528729 7 Li s 33 -1.099171 2 H s - 53 -1.101275 4 H s 69 0.701497 5 Li s - 127 0.704343 7 Li s 10 0.651212 1 Li s - 128 0.613982 7 Li px 72 0.608930 5 Li pz + 14 3.054904 1 Li s 73 -1.430257 5 Li s + 131 -1.414832 7 Li s 33 -1.076707 2 H s + 53 -1.080647 4 H s 69 0.703521 5 Li s + 127 0.700975 7 Li s 72 0.621296 5 Li pz + 128 0.624223 7 Li px 10 0.610703 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.404835D-02 - MO Center= 5.3D-01, -6.7D-01, 5.4D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.414024D-02 + MO Center= 5.6D-01, -6.9D-01, 5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.463386 2 H s 53 -1.462770 4 H s - 101 -0.689572 6 Li pz 99 0.678538 6 Li px - 69 0.658620 5 Li s 72 0.657518 5 Li pz - 127 -0.659415 7 Li s 128 -0.648246 7 Li px - 103 0.565328 6 Li px 105 -0.557264 6 Li pz + 33 1.448851 2 H s 53 -1.453770 4 H s + 101 -0.710254 6 Li pz 99 0.697189 6 Li px + 69 0.649344 5 Li s 72 0.647897 5 Li pz + 127 -0.640183 7 Li s 128 -0.633658 7 Li px + 103 0.575956 6 Li px 105 -0.559385 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.311074D-02 - MO Center= -8.1D-01, -1.4D+00, -8.2D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.293162D-02 + MO Center= -8.5D-01, -1.5D+00, -8.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.441735 1 Li s 102 -5.252054 6 Li s - 73 -3.049891 5 Li s 131 -3.058693 7 Li s - 98 1.036469 6 Li s 15 0.881559 1 Li px - 17 0.872457 1 Li pz 103 0.816676 6 Li px - 105 0.814888 6 Li pz 150 -0.751157 8 H s + 14 11.734681 1 Li s 102 -5.461063 6 Li s + 73 -3.067048 5 Li s 131 -3.082129 7 Li s + 98 1.048552 6 Li s 15 0.862742 1 Li px + 17 0.855586 1 Li pz 105 0.845225 6 Li pz + 103 0.839089 6 Li px 16 0.752492 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.109037D-02 - MO Center= -1.1D+00, 8.0D-01, -1.1D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.083723D-02 + MO Center= -1.2D+00, 7.4D-01, -1.2D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.411483 6 Li s 73 -3.320741 5 Li s - 131 -3.316324 7 Li s 104 1.132393 6 Li py - 98 1.063633 6 Li s 43 -0.980027 3 H s - 150 0.911390 8 H s 103 -0.734619 6 Li px - 105 -0.727198 6 Li pz 76 -0.686328 5 Li pz + 102 4.956081 6 Li s 73 -3.463366 5 Li s + 131 -3.443767 7 Li s 104 1.063134 6 Li py + 98 1.009301 6 Li s 43 -0.964077 3 H s + 150 0.891320 8 H s 103 -0.699991 6 Li px + 105 -0.696357 6 Li pz 76 -0.691673 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.665497D-02 - MO Center= -3.7D-01, -2.0D+00, -3.6D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.625295D-02 + MO Center= -2.1D-01, -1.9D+00, -2.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.755939 1 Li s 102 -3.154011 6 Li s - 10 1.131563 1 Li s 131 -1.005187 7 Li s - 73 -0.996678 5 Li s 16 0.967201 1 Li py - 104 -0.913604 6 Li py 74 0.745077 5 Li px - 134 0.743171 7 Li pz 150 -0.652962 8 H s + 14 3.532289 1 Li s 102 -3.481548 6 Li s + 10 1.049509 1 Li s 104 -0.943664 6 Li py + 16 0.918667 1 Li py 73 -0.747422 5 Li s + 74 0.733187 5 Li px 134 0.694555 7 Li pz + 150 -0.689360 8 H s 131 -0.661938 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.573365D-02 - MO Center= -1.8D+00, 1.9D+00, -1.7D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.555106D-02 + MO Center= -1.9D+00, 1.7D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.894278 5 Li s 131 -1.890032 7 Li s - 69 -1.395702 5 Li s 127 1.391884 7 Li s - 74 -0.715181 5 Li px 134 0.708430 7 Li pz - 133 -0.465491 7 Li py 75 0.459848 5 Li py - 129 -0.413219 7 Li py 71 0.410912 5 Li py + 131 -2.069908 7 Li s 73 2.002502 5 Li s + 69 -1.430255 5 Li s 127 1.427715 7 Li s + 134 0.817758 7 Li pz 74 -0.785928 5 Li px + 71 0.420073 5 Li py 75 0.417040 5 Li py + 129 -0.406535 7 Li py 133 -0.407135 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.303609D-02 - MO Center= 4.8D-01, 4.7D-01, 4.9D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.299847D-02 + MO Center= 4.9D-01, 6.4D-01, 5.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.522257 6 Li pz 103 1.500182 6 Li px - 17 1.338762 1 Li pz 15 -1.315775 1 Li px - 76 -1.097880 5 Li pz 132 1.101328 7 Li px - 74 -1.012934 5 Li px 134 1.015894 7 Li pz - 101 -0.817968 6 Li pz 99 0.807133 6 Li px + 105 -1.460201 6 Li pz 103 1.439035 6 Li px + 17 1.308407 1 Li pz 15 -1.292096 1 Li px + 132 1.125258 7 Li px 76 -1.113055 5 Li pz + 131 0.945898 7 Li s 73 -0.940611 5 Li s + 74 -0.894741 5 Li px 134 0.889525 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.083726D-02 - MO Center= -3.7D-02, 1.1D+00, -3.7D-02, r^2= 5.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.049027D-02 + MO Center= -2.3D-01, 1.2D+00, -2.3D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.391683 1 Li s 73 -7.304807 5 Li s - 131 -7.303513 7 Li s 10 4.164258 1 Li s - 76 -1.831692 5 Li pz 132 -1.822571 7 Li px - 134 1.563706 7 Li pz 74 1.542780 5 Li px - 69 -1.475998 5 Li s 127 -1.478511 7 Li s + 14 13.833625 1 Li s 73 -7.100769 5 Li s + 131 -7.091133 7 Li s 10 4.350546 1 Li s + 76 -1.828148 5 Li pz 132 -1.812034 7 Li px + 69 -1.554713 5 Li s 127 -1.559989 7 Li s + 134 1.506708 7 Li pz 74 1.488844 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.799329D-02 - MO Center= 1.4D+00, -1.7D+00, 1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.780013D-02 + MO Center= 1.3D+00, -1.7D+00, 1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.381635 1 Li s 73 -3.733703 5 Li s - 131 -3.717185 7 Li s 98 -2.300009 6 Li s - 16 1.113745 1 Li py 33 0.967520 2 H s - 53 0.969852 4 H s 103 0.962563 6 Li px - 105 0.946510 6 Li pz 102 -0.853904 6 Li s + 14 8.267448 1 Li s 73 -4.632148 5 Li s + 131 -4.623622 7 Li s 98 -2.144104 6 Li s + 16 1.340414 1 Li py 102 1.047928 6 Li s + 53 0.957376 4 H s 33 0.951704 2 H s + 134 0.871563 7 Li pz 74 0.857162 5 Li px - Vector 26 Occ=0.000000D+00 E=-5.473469D-02 - MO Center= -8.4D-01, -1.5D+00, -1.4D+00, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.459727D-02 + MO Center= -8.2D-01, -1.4D-01, -8.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.803089 6 Li s 131 -6.616578 7 Li s - 14 -5.784472 1 Li s 15 -4.948984 1 Li px - 105 -3.620579 6 Li pz 73 -2.299894 5 Li s - 76 -1.544063 5 Li pz 16 1.459377 1 Li py - 98 1.434712 6 Li s 43 -1.352241 3 H s + 102 23.504676 6 Li s 14 -9.565853 1 Li s + 131 -7.193010 7 Li s 73 -6.576674 5 Li s + 105 -3.983252 6 Li pz 103 -3.770492 6 Li px + 15 -3.621661 1 Li px 17 -2.855921 1 Li pz + 98 2.500702 6 Li s 16 2.283525 1 Li py - Vector 27 Occ=0.000000D+00 E=-5.468016D-02 - MO Center= -1.4D+00, -1.0D+00, -8.4D-01, r^2= 5.3D+01 + Vector 27 Occ=0.000000D+00 E=-5.431028D-02 + MO Center= -1.1D+00, -2.6D+00, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.674564 6 Li s 73 -7.342401 5 Li s - 14 -7.296473 1 Li s 17 -4.887596 1 Li pz - 103 -4.030910 6 Li px 131 -3.905696 7 Li s - 105 -1.994766 6 Li pz 16 1.866764 1 Li py - 98 1.817050 6 Li s 43 -1.688794 3 H s + 17 4.234713 1 Li pz 73 3.948900 5 Li s + 15 -3.575498 1 Li px 131 -2.609934 7 Li s + 102 -2.231005 6 Li s 103 1.885455 6 Li px + 105 -1.176970 6 Li pz 132 0.990080 7 Li px + 14 0.873044 1 Li s 76 -0.739250 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.922290D-02 - MO Center= 7.3D-01, -1.8D+00, 7.1D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.902132D-02 + MO Center= 6.4D-01, -1.6D+00, 6.3D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.357304 1 Li s 102 -1.887090 6 Li s - 104 1.426977 6 Li py 16 1.404562 1 Li py - 150 -1.058209 8 H s 75 -1.028226 5 Li py - 133 -1.014554 7 Li py 131 -1.001727 7 Li s - 73 -0.954613 5 Li s 43 0.734490 3 H s + 14 2.666440 1 Li s 102 -2.235944 6 Li s + 104 1.326563 6 Li py 75 -1.093649 5 Li py + 16 1.085068 1 Li py 133 -1.079758 7 Li py + 150 -0.963826 8 H s 43 0.712971 3 H s + 132 0.635012 7 Li px 76 0.622135 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.707901D-02 - MO Center= -2.1D-01, -1.3D+00, -2.4D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.663648D-02 + MO Center= -2.0D-01, -1.3D+00, -2.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.396185 7 Li s 73 -1.217767 5 Li s - 134 -1.165607 7 Li pz 74 1.143257 5 Li px - 132 1.097219 7 Li px 133 1.093578 7 Li py - 75 -1.083052 5 Li py 76 -1.085443 5 Li pz - 15 -0.679445 1 Li px 17 0.636199 1 Li pz + 75 1.227918 5 Li py 133 -1.228170 7 Li py + 15 1.123298 1 Li px 17 -1.060852 1 Li pz + 132 -1.034332 7 Li px 76 0.995317 5 Li pz + 134 0.965919 7 Li pz 74 -0.945573 5 Li px + 69 -0.618706 5 Li s 127 0.602497 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.667712D-02 - MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.609983D-02 + MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.810746 1 Li s 73 -9.151754 5 Li s - 131 -9.145699 7 Li s 16 3.681736 1 Li py - 102 3.228819 6 Li s 15 2.704305 1 Li px - 17 2.702768 1 Li pz 76 -2.142878 5 Li pz - 132 -2.115911 7 Li px 33 -1.030944 2 H s + 14 16.743853 1 Li s 73 -8.871515 5 Li s + 131 -8.907193 7 Li s 16 3.867216 1 Li py + 17 2.768786 1 Li pz 15 2.738592 1 Li px + 76 -2.067697 5 Li pz 132 -2.033418 7 Li px + 102 1.796914 6 Li s 33 -1.052100 2 H s - Vector 31 Occ=0.000000D+00 E=-3.900334D-02 - MO Center= -3.8D-01, -1.2D+00, -3.8D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.900759D-02 + MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.966027 7 Li s 73 25.729785 5 Li s - 17 8.912389 1 Li pz 15 -8.781781 1 Li px - 134 4.592001 7 Li pz 74 -4.518000 5 Li px - 75 -3.805621 5 Li py 133 3.810928 7 Li py - 69 2.894368 5 Li s 127 -2.899023 7 Li s + 131 -26.107321 7 Li s 73 25.946760 5 Li s + 17 9.002878 1 Li pz 15 -8.857863 1 Li px + 134 4.531994 7 Li pz 74 -4.469811 5 Li px + 75 -3.796175 5 Li py 133 3.791371 7 Li py + 69 3.013577 5 Li s 127 -3.015913 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.750770D-02 - MO Center= 3.9D-01, -1.1D+00, 3.9D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.656920D-02 + MO Center= 4.5D-01, -1.2D+00, 4.5D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.857746 1 Li s 73 -21.115312 5 Li s - 131 -20.807519 7 Li s 102 16.834696 6 Li s - 76 -3.733949 5 Li pz 132 -3.670888 7 Li px - 134 3.108446 7 Li pz 74 3.085243 5 Li px - 75 3.068165 5 Li py 133 2.991166 7 Li py + 14 24.899012 1 Li s 73 -20.352560 5 Li s + 131 -20.249733 7 Li s 102 16.420774 6 Li s + 76 -3.804389 5 Li pz 132 -3.762668 7 Li px + 75 2.917500 5 Li py 104 2.925687 6 Li py + 133 2.870969 7 Li py 134 2.832441 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.358879D-02 - MO Center= -8.3D-01, -6.9D-01, -8.2D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.304074D-02 + MO Center= -9.4D-01, -5.7D-01, -9.4D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.974749 1 Li s 102 -18.446083 6 Li s - 131 -10.824681 7 Li s 73 -10.717789 5 Li s - 16 5.976208 1 Li py 74 4.029407 5 Li px - 134 4.032329 7 Li pz 15 2.808559 1 Li px - 17 2.820718 1 Li pz 104 -2.630731 6 Li py + 14 43.263425 1 Li s 102 -17.021863 6 Li s + 131 -12.631995 7 Li s 73 -12.513607 5 Li s + 16 6.262794 1 Li py 74 4.203303 5 Li px + 134 4.202966 7 Li pz 15 2.703511 1 Li px + 17 2.707704 1 Li pz 104 -2.306458 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.102157D-02 - MO Center= 1.6D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.095542D-02 + MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.363692 6 Li pz 103 4.311904 6 Li px - 74 -2.528042 5 Li px 134 2.523585 7 Li pz - 17 1.798174 1 Li pz 73 -1.764847 5 Li s - 15 -1.752475 1 Li px 131 1.756146 7 Li s - 101 1.419659 6 Li pz 99 -1.399027 6 Li px + 105 -4.350472 6 Li pz 103 4.318020 6 Li px + 73 -2.558941 5 Li s 134 2.418249 7 Li pz + 74 -2.394526 5 Li px 131 2.368879 7 Li s + 17 1.593384 1 Li pz 15 -1.491002 1 Li px + 132 1.406372 7 Li px 76 -1.381967 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.826145D-02 - MO Center= -9.0D-01, -8.6D-01, -8.9D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.752635D-02 + MO Center= -1.1D+00, -8.5D-01, -1.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.199746 1 Li s 102 -22.599154 6 Li s - 73 -8.375556 5 Li s 131 -7.535515 7 Li s - 15 6.969585 1 Li px 17 6.695646 1 Li pz - 103 4.589707 6 Li px 105 4.438908 6 Li pz - 10 -3.430033 1 Li s 104 1.961906 6 Li py + 14 37.854566 1 Li s 102 -21.166086 6 Li s + 73 -9.361636 5 Li s 15 7.023071 1 Li px + 131 -6.623905 7 Li s 17 6.329045 1 Li pz + 103 4.320757 6 Li px 105 4.012022 6 Li pz + 10 -3.632080 1 Li s 76 -2.167165 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.747968D-02 - MO Center= -1.1D+00, 1.3D+00, -1.1D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.667070D-02 + MO Center= -1.1D+00, 1.3D+00, -1.1D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.348426 7 Li s 73 29.165333 5 Li s - 76 5.995876 5 Li pz 132 -6.003192 7 Li px - 17 5.880316 1 Li pz 15 -5.617756 1 Li px - 75 -4.190303 5 Li py 133 4.159656 7 Li py - 134 4.019543 7 Li pz 74 -3.906630 5 Li px + 131 -29.074345 7 Li s 73 28.324554 5 Li s + 17 6.097301 1 Li pz 132 -6.061555 7 Li px + 76 5.926403 5 Li pz 15 -5.393923 1 Li px + 75 -4.015191 5 Li py 133 4.022510 7 Li py + 134 3.908711 7 Li pz 74 -3.753719 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.396476D-02 - MO Center= 1.7D+00, -9.9D-01, 1.7D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.297313D-02 + MO Center= 6.3D-01, -2.5D-01, 5.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.277944 6 Li s 14 -13.938663 1 Li s - 73 -6.510332 5 Li s 131 -6.412742 7 Li s - 103 -5.436596 6 Li px 105 -5.355443 6 Li pz - 10 4.204679 1 Li s 69 -4.143037 5 Li s - 127 -4.142134 7 Li s 33 2.216973 2 H s + 14 13.158798 1 Li s 10 8.627057 1 Li s + 131 -8.299408 7 Li s 73 -8.229954 5 Li s + 69 -4.912492 5 Li s 127 -4.883439 7 Li s + 102 3.552532 6 Li s 98 -3.268859 6 Li s + 12 2.602860 1 Li py 16 2.030052 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.315227D-02 - MO Center= -1.7D-02, -4.4D-01, -1.6D-02, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.268486D-02 + MO Center= 1.4D+00, -1.1D+00, 1.4D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.722777 1 Li s 102 -40.097408 6 Li s - 10 9.328998 1 Li s 103 6.756061 6 Li px - 105 6.645945 6 Li pz 15 5.826703 1 Li px - 17 5.753290 1 Li pz 127 -2.646562 7 Li s - 69 -2.619878 5 Li s 11 2.561963 1 Li px + 102 -48.815652 6 Li s 14 46.055310 1 Li s + 103 8.717242 6 Li px 105 8.556327 6 Li pz + 10 6.023279 1 Li s 15 6.049057 1 Li px + 17 5.955040 1 Li pz 53 -2.524024 4 H s + 33 -2.504651 2 H s 104 -2.272277 6 Li py - Vector 39 Occ=0.000000D+00 E=-2.054074D-02 - MO Center= -6.7D-02, 1.3D+00, -7.3D-02, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.982604D-02 + MO Center= -1.3D-01, 1.4D+00, -9.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.816712 7 Li s 73 14.715347 5 Li s - 17 6.940249 1 Li pz 15 -6.788648 1 Li px - 69 -4.753358 5 Li s 127 4.744385 7 Li s - 75 -3.323827 5 Li py 133 3.310389 7 Li py - 13 -2.996925 1 Li pz 134 3.011703 7 Li pz + 73 16.889482 5 Li s 131 -16.930559 7 Li s + 17 7.641510 1 Li pz 15 -7.478272 1 Li px + 127 4.749831 7 Li s 69 -4.701003 5 Li s + 75 -3.652600 5 Li py 133 3.638165 7 Li py + 134 3.269716 7 Li pz 74 -3.218686 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.936304D-02 - MO Center= 9.1D-01, -6.4D-01, 9.1D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.902309D-02 + MO Center= 7.9D-01, -5.1D-01, 7.8D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.742132 1 Li s 102 -17.459944 6 Li s - 73 -14.128585 5 Li s 131 -14.195989 7 Li s - 98 -8.151699 6 Li s 16 5.495605 1 Li py - 15 4.901345 1 Li px 17 4.823496 1 Li pz - 134 3.332897 7 Li pz 74 3.299014 5 Li px + 14 47.559472 1 Li s 102 -19.582128 6 Li s + 73 -14.010439 5 Li s 131 -14.066808 7 Li s + 98 -7.565946 6 Li s 16 5.787824 1 Li py + 15 4.790061 1 Li px 17 4.710872 1 Li pz + 134 3.427056 7 Li pz 74 3.401910 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.294913D-02 - MO Center= -6.2D-01, 2.1D-01, -6.2D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.341814D-02 + MO Center= -6.2D-01, 1.5D-01, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.857336 6 Li s 14 -8.578715 1 Li s - 73 -8.087147 5 Li s 131 -8.040964 7 Li s - 98 5.176501 6 Li s 103 -3.357596 6 Li px - 105 -3.308118 6 Li pz 43 3.264491 3 H s - 15 -2.648951 1 Li px 17 -2.611791 1 Li pz + 102 24.633937 6 Li s 14 -9.474550 1 Li s + 73 -7.999496 5 Li s 131 -7.934306 7 Li s + 98 5.378506 6 Li s 103 -3.495151 6 Li px + 105 -3.456526 6 Li pz 43 3.405200 3 H s + 15 -2.788830 1 Li px 17 -2.743056 1 Li pz - Vector 42 Occ=0.000000D+00 E= 6.401513D-04 - MO Center= -4.4D-01, -1.5D+00, -4.6D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 8.414874D-04 + MO Center= -4.3D-01, -1.6D+00, -4.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.416991 7 Li s 73 11.339168 5 Li s - 17 5.770330 1 Li pz 15 -5.631677 1 Li px - 75 -2.029159 5 Li py 133 2.035268 7 Li py - 33 -1.898659 2 H s 53 1.901743 4 H s - 101 1.429672 6 Li pz 99 -1.398089 6 Li px + 131 -11.875334 7 Li s 73 11.733985 5 Li s + 17 6.071343 1 Li pz 15 -5.907425 1 Li px + 133 2.128927 7 Li py 75 -2.114535 5 Li py + 53 1.843503 4 H s 33 -1.826682 2 H s + 101 1.412090 6 Li pz 134 1.403507 7 Li pz - Vector 43 Occ=0.000000D+00 E= 2.669344D-03 - MO Center= -5.9D-02, -3.5D-01, -5.8D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 2.673332D-03 + MO Center= -3.5D-02, -4.6D-01, -4.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.906971 1 Li s 73 -10.239796 5 Li s - 131 -10.251437 7 Li s 10 7.133240 1 Li s - 69 -4.863877 5 Li s 127 -4.861651 7 Li s - 102 4.621271 6 Li s 16 3.080686 1 Li py - 98 -2.761135 6 Li s 11 2.078044 1 Li px + 14 16.321207 1 Li s 131 -9.641392 7 Li s + 73 -9.546657 5 Li s 10 7.222722 1 Li s + 69 -4.843064 5 Li s 127 -4.847746 7 Li s + 102 3.932447 6 Li s 16 3.096052 1 Li py + 98 -2.861329 6 Li s 11 2.075427 1 Li px - Vector 44 Occ=0.000000D+00 E= 5.104572D-03 - MO Center= -3.1D-01, 8.7D-02, -3.0D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.166734D-03 + MO Center= -2.7D-01, 6.2D-02, -2.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.251019 1 Li s 73 -13.734452 5 Li s - 131 -13.608832 7 Li s 76 -2.839386 5 Li pz - 132 -2.807017 7 Li px 15 2.599073 1 Li px - 17 2.521254 1 Li pz 75 2.253666 5 Li py - 133 2.206709 7 Li py 134 2.207123 7 Li pz + 14 28.503727 1 Li s 73 -14.633150 5 Li s + 131 -14.542257 7 Li s 76 -2.998026 5 Li pz + 132 -2.977742 7 Li px 15 2.604374 1 Li px + 17 2.523287 1 Li pz 16 2.392003 1 Li py + 134 2.321525 7 Li pz 75 2.302533 5 Li py - Vector 45 Occ=0.000000D+00 E= 1.166091D-02 - MO Center= -9.0D-01, -1.6D+00, -9.0D-01, r^2= 3.1D+01 + Vector 45 Occ=0.000000D+00 E= 1.221181D-02 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.302123 5 Li s 131 -6.300449 7 Li s - 33 -4.416662 2 H s 53 4.401738 4 H s - 13 1.716974 1 Li pz 11 -1.668985 1 Li px - 105 1.610072 6 Li pz 103 -1.577934 6 Li px - 75 -1.241474 5 Li py 133 1.237919 7 Li py + 131 -3.728960 7 Li s 73 3.687340 5 Li s + 33 -2.650076 2 H s 53 2.647956 4 H s + 13 1.618546 1 Li pz 11 -1.609074 1 Li px + 105 1.377628 6 Li pz 103 -1.322489 6 Li px + 75 -1.173553 5 Li py 133 1.175682 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.302639D-02 - MO Center= -2.9D-01, -4.9D-01, -3.2D-01, r^2= 3.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.293985D-02 + MO Center= -2.1D-01, -9.3D-01, -2.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.175652 5 Li s 131 -6.081203 7 Li s - 33 -3.783577 2 H s 53 3.772537 4 H s - 69 -2.542260 5 Li s 127 2.491874 7 Li s - 76 1.297921 5 Li pz 132 -1.248382 7 Li px - 134 1.251308 7 Li pz 15 -1.235725 1 Li px + 73 8.346830 5 Li s 131 -8.333498 7 Li s + 33 -5.150497 2 H s 53 5.159989 4 H s + 69 -2.393660 5 Li s 127 2.322469 7 Li s + 76 1.631641 5 Li pz 132 -1.593486 7 Li px + 15 -1.407538 1 Li px 17 1.411490 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.532001D-02 - MO Center= 7.6D-02, 1.7D-01, 7.9D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.542674D-02 + MO Center= 5.7D-02, 2.1D-01, 4.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.600521 1 Li s 102 -7.380255 6 Li s - 131 4.376645 7 Li s 73 4.268383 5 Li s - 127 -3.639297 7 Li s 69 -3.578863 5 Li s - 98 -3.409339 6 Li s 11 2.927130 1 Li px - 13 2.878865 1 Li pz 12 2.198015 1 Li py + 10 10.020596 1 Li s 102 -5.855330 6 Li s + 73 4.293663 5 Li s 131 4.212420 7 Li s + 127 -3.706495 7 Li s 69 -3.683285 5 Li s + 98 -3.569861 6 Li s 11 2.911819 1 Li px + 13 2.863758 1 Li pz 12 2.356549 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.197229D-02 - MO Center= -8.0D-01, -4.3D-01, -8.1D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.207104D-02 + MO Center= -8.7D-01, -4.5D-01, -8.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.222145 1 Li s 131 -6.517844 7 Li s - 73 -6.443743 5 Li s 98 -4.591935 6 Li s - 102 3.992005 6 Li s 69 -3.097720 5 Li s - 127 -3.093843 7 Li s 16 2.442432 1 Li py - 15 2.198151 1 Li px 17 2.196526 1 Li pz + 14 13.204921 1 Li s 131 -6.849394 7 Li s + 73 -6.637773 5 Li s 98 -4.514379 6 Li s + 69 -3.316057 5 Li s 127 -3.288617 7 Li s + 16 2.673473 1 Li py 102 2.575589 6 Li s + 17 2.428873 1 Li pz 15 2.399104 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.750608D-02 - MO Center= 3.1D-01, -1.0D+00, 3.2D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.802636D-02 + MO Center= 3.8D-01, -9.0D-01, 3.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.853070 6 Li s 98 -14.256517 6 Li s - 131 -6.919517 7 Li s 14 -6.883984 1 Li s - 73 -6.745128 5 Li s 10 5.612258 1 Li s - 103 -3.432810 6 Li px 105 -3.343522 6 Li pz - 33 3.259691 2 H s 53 3.220726 4 H s + 102 21.389807 6 Li s 98 -14.297031 6 Li s + 14 -9.378270 1 Li s 131 -5.945827 7 Li s + 73 -5.842651 5 Li s 10 5.552595 1 Li s + 103 -3.535300 6 Li px 105 -3.472625 6 Li pz + 43 -3.135871 3 H s 33 3.093946 2 H s - Vector 50 Occ=0.000000D+00 E= 2.886011D-02 - MO Center= 4.0D-01, -7.7D-01, 3.8D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.835631D-02 + MO Center= 3.5D-01, -7.5D-01, 3.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.651293 5 Li s 131 -8.618092 7 Li s - 69 -2.875803 5 Li s 105 2.888684 6 Li pz - 127 2.858925 7 Li s 103 -2.836694 6 Li px - 76 2.047881 5 Li pz 101 -2.049339 6 Li pz - 132 -2.053267 7 Li px 99 1.990797 6 Li px + 73 8.340293 5 Li s 131 -8.293216 7 Li s + 105 2.801651 6 Li pz 103 -2.783638 6 Li px + 127 2.755107 7 Li s 69 -2.727708 5 Li s + 101 -2.017980 6 Li pz 76 2.004579 5 Li pz + 132 -2.010965 7 Li px 99 1.979386 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.615027D-02 - MO Center= -6.2D-01, -3.9D-01, -3.7D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.566407D-02 + MO Center= -4.7D-01, -4.0D-01, -4.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.087251 1 Li s 131 -7.731035 7 Li s - 10 -6.290610 1 Li s 33 5.154093 2 H s - 53 4.733630 4 H s 73 -3.832495 5 Li s - 102 -3.163057 6 Li s 69 -2.453653 5 Li s - 98 2.380221 6 Li s 16 2.200729 1 Li py + 14 12.036158 1 Li s 10 -5.484791 1 Li s + 131 -5.347294 7 Li s 33 4.989227 2 H s + 53 4.898978 4 H s 73 -4.544504 5 Li s + 69 -2.370824 5 Li s 127 -2.250240 7 Li s + 98 2.083290 6 Li s 16 2.050833 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.628964D-02 - MO Center= -5.7D-01, 6.4D-02, -7.8D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.610922D-02 + MO Center= -7.0D-01, 7.6D-02, -7.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.472272 5 Li s 131 -23.593541 7 Li s - 15 -6.452795 1 Li px 17 6.436753 1 Li pz - 127 3.920730 7 Li s 74 -3.873020 5 Li px - 134 3.701842 7 Li pz 69 -3.564592 5 Li s - 75 -3.212584 5 Li py 133 3.081873 7 Li py + 73 24.405370 5 Li s 131 -24.312148 7 Li s + 17 6.666742 1 Li pz 15 -6.582521 1 Li px + 127 3.879221 7 Li s 69 -3.776064 5 Li s + 134 3.758162 7 Li pz 74 -3.731522 5 Li px + 75 -3.196347 5 Li py 133 3.156382 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.962536D-02 - MO Center= -2.5D-01, -1.8D+00, -2.5D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.961540D-02 + MO Center= -2.0D-01, -1.7D+00, -2.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.239701 1 Li s 102 -11.923393 6 Li s - 73 -11.788883 5 Li s 131 -11.630914 7 Li s - 10 -5.075304 1 Li s 15 3.852063 1 Li px - 17 3.759915 1 Li pz 16 2.382455 1 Li py - 98 -2.334024 6 Li s 103 2.211545 6 Li px + 14 37.135074 1 Li s 102 -12.287262 6 Li s + 73 -12.042126 5 Li s 131 -11.914574 7 Li s + 10 -4.706133 1 Li s 15 3.718700 1 Li px + 17 3.634921 1 Li pz 16 2.641742 1 Li py + 98 -2.641293 6 Li s 103 2.194282 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.918028D-02 - MO Center= -4.7D-01, -8.6D-01, -4.7D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.917622D-02 + MO Center= -5.9D-01, -9.7D-01, -5.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.960764 1 Li s 10 -11.856926 1 Li s - 73 -8.875293 5 Li s 131 -8.893018 7 Li s - 69 4.681966 5 Li s 127 4.691966 7 Li s - 16 2.807277 1 Li py 33 -2.669347 2 H s - 53 -2.680516 4 H s 98 2.537515 6 Li s + 14 23.816044 1 Li s 10 -12.400458 1 Li s + 73 -10.032004 5 Li s 131 -10.023232 7 Li s + 69 4.709147 5 Li s 127 4.720711 7 Li s + 16 3.123987 1 Li py 102 -2.843668 6 Li s + 53 -2.600436 4 H s 98 2.597210 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.416513D-02 - MO Center= -9.0D-01, -4.9D-01, -8.9D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.473740D-02 + MO Center= -8.8D-01, -4.9D-01, -8.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.784964 1 Li s 102 -12.217755 6 Li s - 127 -3.975530 7 Li s 69 -3.951246 5 Li s - 98 3.424491 6 Li s 10 3.343557 1 Li s - 12 3.127160 1 Li py 15 2.941986 1 Li px - 17 2.891955 1 Li pz 103 2.103503 6 Li px + 14 15.802818 1 Li s 102 -12.822006 6 Li s + 127 -4.061109 7 Li s 69 -3.906651 5 Li s + 10 3.707056 1 Li s 98 3.351921 6 Li s + 12 3.227585 1 Li py 15 3.022423 1 Li px + 17 2.887419 1 Li pz 103 2.219824 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.846348D-02 - MO Center= 3.0D-01, -5.5D-01, 2.9D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.861062D-02 + MO Center= 2.9D-01, -4.4D-01, 2.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.598174 7 Li s 73 10.523571 5 Li s - 33 -4.696864 2 H s 53 4.662472 4 H s - 69 -3.457923 5 Li s 127 3.462086 7 Li s - 76 2.155014 5 Li pz 132 -2.144150 7 Li px - 17 2.076241 1 Li pz 15 -2.025962 1 Li px + 131 -11.467054 7 Li s 73 11.258918 5 Li s + 33 -4.702610 2 H s 53 4.642835 4 H s + 69 -3.935161 5 Li s 127 3.817408 7 Li s + 17 2.541227 1 Li pz 15 -2.354024 1 Li px + 76 2.216471 5 Li pz 132 -2.215591 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.647404D-02 - MO Center= -5.0D-01, -8.6D-01, -5.1D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.720596D-02 + MO Center= -5.1D-01, -7.6D-01, -5.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.058190 2 H s 53 8.081063 4 H s - 14 -4.957117 1 Li s 98 -3.722066 6 Li s - 69 -3.125841 5 Li s 127 -3.078850 7 Li s - 73 2.894379 5 Li s 131 2.783079 7 Li s - 43 -2.293886 3 H s 150 2.211921 8 H s + 33 8.019761 2 H s 53 8.025625 4 H s + 98 -3.767690 6 Li s 14 -3.707064 1 Li s + 127 -3.054712 7 Li s 69 -3.007702 5 Li s + 73 2.989305 5 Li s 131 2.999571 7 Li s + 43 -2.552318 3 H s 150 2.478756 8 H s - Vector 58 Occ=0.000000D+00 E= 6.844564D-02 - MO Center= -8.5D-01, -8.2D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.987089D-02 + MO Center= -8.6D-01, -8.8D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.110344 5 Li s 131 5.128125 7 Li s - 69 4.717285 5 Li s 127 -4.727062 7 Li s - 13 3.197157 1 Li pz 11 -3.163160 1 Li px - 17 -2.826044 1 Li pz 15 2.777896 1 Li px - 130 1.826834 7 Li pz 70 -1.817463 5 Li px + 73 -4.762841 5 Li s 131 4.707890 7 Li s + 69 4.523297 5 Li s 127 -4.475596 7 Li s + 13 3.296964 1 Li pz 11 -3.239892 1 Li px + 17 -2.799989 1 Li pz 15 2.734465 1 Li px + 130 1.784337 7 Li pz 70 -1.772816 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.290336D-02 - MO Center= 2.5D-01, 1.8D+00, 2.6D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.329828D-02 + MO Center= 2.5D-01, 1.7D+00, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.710916 6 Li s 14 -21.956797 1 Li s - 43 4.898488 3 H s 150 -4.790075 8 H s - 103 -4.045109 6 Li px 105 -3.988969 6 Li pz - 15 -2.926640 1 Li px 17 -2.911263 1 Li pz - 149 2.374655 8 H s 42 -2.335984 3 H s + 102 25.674213 6 Li s 14 -21.700247 1 Li s + 43 4.910318 3 H s 150 -4.810036 8 H s + 103 -4.064083 6 Li px 105 -4.006640 6 Li pz + 15 -2.819395 1 Li px 17 -2.791928 1 Li pz + 149 2.367846 8 H s 42 -2.314744 3 H s - Vector 60 Occ=0.000000D+00 E= 9.299206D-02 - MO Center= 2.9D-01, -7.8D-01, 2.9D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.229684D-02 + MO Center= 2.9D-01, -7.6D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.296329 1 Li s 98 -7.227042 6 Li s - 10 5.601668 1 Li s 73 -4.558310 5 Li s - 131 -4.545503 7 Li s 102 -3.298287 6 Li s - 33 2.879084 2 H s 53 2.858742 4 H s - 127 -2.851620 7 Li s 69 -2.833188 5 Li s + 14 13.924932 1 Li s 98 -7.339754 6 Li s + 10 5.988659 1 Li s 73 -4.936668 5 Li s + 131 -4.904370 7 Li s 102 -3.162100 6 Li s + 127 -2.942975 7 Li s 69 -2.911384 5 Li s + 33 2.708433 2 H s 53 2.671256 4 H s - Vector 61 Occ=0.000000D+00 E= 1.156844D-01 - MO Center= -2.3D-01, -4.7D-01, -2.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.173893D-01 + MO Center= -2.3D-01, -4.8D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.874091 1 Li s 102 -2.869274 6 Li s - 143 -0.717897 7 Li dxz 85 -0.708424 5 Li dxz - 53 0.654093 4 H s 33 0.636490 2 H s - 94 -0.633818 6 Li s 15 0.564025 1 Li px - 17 0.552689 1 Li pz 103 0.515228 6 Li px + 14 3.356925 1 Li s 102 -2.884897 6 Li s + 143 -0.692301 7 Li dxz 85 -0.687144 5 Li dxz + 53 0.678399 4 H s 33 0.645152 2 H s + 94 -0.623710 6 Li s 15 0.607458 1 Li px + 17 0.595145 1 Li pz 6 -0.514188 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.193904D-01 - MO Center= -4.2D-01, -1.9D-01, -4.1D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.195740D-01 + MO Center= -4.7D-01, -1.7D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.977643 4 H s 32 0.968441 2 H s - 53 0.919024 4 H s 33 -0.901951 2 H s - 13 0.561665 1 Li pz 11 -0.546011 1 Li px - 83 -0.515298 5 Li dxx 146 0.508743 7 Li dzz - 73 -0.487586 5 Li s 131 0.489470 7 Li s + 52 -0.941341 4 H s 32 0.925791 2 H s + 53 0.844809 4 H s 33 -0.830117 2 H s + 13 0.552259 1 Li pz 11 -0.540010 1 Li px + 83 -0.517922 5 Li dxx 146 0.516217 7 Li dzz + 131 0.489443 7 Li s 73 -0.484099 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.330876D-01 - MO Center= -5.1D-01, -6.6D-01, -5.2D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.342501D-01 + MO Center= -5.3D-01, -6.7D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.104765 1 Li s 98 -3.146029 6 Li s - 127 -2.183959 7 Li s 69 -2.171799 5 Li s - 102 2.014543 6 Li s 14 -1.891537 1 Li s - 33 1.892339 2 H s 53 1.810460 4 H s - 6 -1.071612 1 Li s 11 1.023673 1 Li px + 10 5.140657 1 Li s 98 -3.082549 6 Li s + 14 -2.135609 1 Li s 69 -2.119336 5 Li s + 127 -2.122262 7 Li s 102 1.965470 6 Li s + 53 1.714922 4 H s 33 1.697389 2 H s + 6 -1.052411 1 Li s 11 0.988290 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.370610D-01 - MO Center= 5.0D-02, -7.6D-01, 4.5D-02, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.359843D-01 + MO Center= 5.3D-02, -7.6D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.054061 2 H s 53 -4.070098 4 H s - 73 -1.035958 5 Li s 131 1.039816 7 Li s - 13 -0.777351 1 Li pz 11 0.749625 1 Li px - 116 0.634897 6 Li dyz 113 -0.625380 6 Li dxy - 69 0.598238 5 Li s 52 0.591756 4 H s + 33 4.086359 2 H s 53 -4.066671 4 H s + 131 1.111617 7 Li s 73 -1.097744 5 Li s + 11 0.821567 1 Li px 13 -0.819923 1 Li pz + 32 -0.693062 2 H s 52 0.690999 4 H s + 116 0.642790 6 Li dyz 113 -0.632744 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.697490D-01 - MO Center= 4.5D-01, -5.4D-01, -7.9D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.694434D-01 + MO Center= 2.1D-01, -5.0D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.816825 4 H s 10 2.387686 1 Li s - 131 -2.233150 7 Li s 102 1.226634 6 Li s - 127 -1.131049 7 Li s 33 -0.949270 2 H s - 69 -0.880903 5 Li s 98 -0.866711 6 Li s - 86 -0.834700 5 Li dyy 65 -0.813837 5 Li s + 53 2.479326 4 H s 131 -1.960445 7 Li s + 10 1.446982 1 Li s 33 -1.431001 2 H s + 73 0.826937 5 Li s 127 -0.767496 7 Li s + 86 -0.757621 5 Li dyy 142 -0.741795 7 Li dxy + 65 -0.714355 5 Li s 87 0.667954 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.698647D-01 - MO Center= -7.6D-01, -6.1D-01, 4.9D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.697379D-01 + MO Center= -5.3D-01, -6.1D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.086276 1 Li s 33 2.697165 2 H s - 73 -2.373227 5 Li s 102 2.100041 6 Li s - 69 -1.800282 5 Li s 127 -1.648299 7 Li s - 98 -1.471552 6 Li s 14 1.309219 1 Li s - 12 1.271057 1 Li py 94 -0.973678 6 Li s + 10 4.914557 1 Li s 33 2.317562 2 H s + 73 -2.328741 5 Li s 102 2.212011 6 Li s + 69 -2.058758 5 Li s 127 -1.952261 7 Li s + 98 -1.849075 6 Li s 14 1.809485 1 Li s + 12 1.507811 1 Li py 131 -1.503639 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.776330D-01 - MO Center= -2.4D-01, -2.5D-01, -2.4D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.776602D-01 + MO Center= -2.7D-01, -2.5D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.992642 5 Li s 131 -1.976039 7 Li s - 33 -1.186089 2 H s 53 1.170515 4 H s - 85 -0.924184 5 Li dxz 143 0.922805 7 Li dxz - 17 0.854042 1 Li pz 15 -0.843194 1 Li px - 84 -0.684272 5 Li dxy 145 0.682412 7 Li dyz + 73 2.022790 5 Li s 131 -2.031146 7 Li s + 53 1.108831 4 H s 33 -1.092994 2 H s + 17 0.911423 1 Li pz 85 -0.906153 5 Li dxz + 143 0.907540 7 Li dxz 15 -0.900690 1 Li px + 145 0.680710 7 Li dyz 84 -0.674345 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.080335D-01 - MO Center= -2.8D-01, -8.4D-01, -2.7D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.078486D-01 + MO Center= -2.0D-01, -9.3D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.314128 1 Li s 14 2.579984 1 Li s - 69 -1.795601 5 Li s 127 -1.771041 7 Li s - 11 1.266311 1 Li px 13 1.252606 1 Li pz - 131 -1.221268 7 Li s 33 1.212980 2 H s - 73 -1.209758 5 Li s 53 1.192094 4 H s + 10 4.500736 1 Li s 14 2.842750 1 Li s + 69 -2.052653 5 Li s 127 -1.992632 7 Li s + 33 1.542805 2 H s 53 1.491763 4 H s + 131 -1.463996 7 Li s 73 -1.451782 5 Li s + 98 -1.309201 6 Li s 11 1.254923 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.097635D-01 - MO Center= -4.1D-01, -7.4D-01, -4.4D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.105629D-01 + MO Center= -4.5D-01, -7.6D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.860618 2 H s 53 -1.838367 4 H s - 69 -1.083060 5 Li s 127 1.081951 7 Li s - 84 -1.023996 5 Li dxy 145 1.027714 7 Li dyz - 9 -0.808909 1 Li pz 7 0.796292 1 Li px - 101 -0.745824 6 Li pz 99 0.722815 6 Li px + 53 -1.949283 4 H s 33 1.875508 2 H s + 127 1.136332 7 Li s 69 -1.077203 5 Li s + 84 -1.054529 5 Li dxy 145 1.059522 7 Li dyz + 7 0.874738 1 Li px 9 -0.873487 1 Li pz + 101 -0.748669 6 Li pz 99 0.716090 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.135576D-01 - MO Center= 3.8D-02, -1.0D+00, 5.2D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.133669D-01 + MO Center= -1.9D-02, -8.7D-01, -7.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.857611 4 H s 33 2.831609 2 H s - 14 2.374617 1 Li s 127 -1.734960 7 Li s - 69 -1.713021 5 Li s 98 -1.392349 6 Li s - 94 -1.362247 6 Li s 73 -1.300338 5 Li s - 131 -1.302849 7 Li s 114 1.294011 6 Li dxz + 53 2.661398 4 H s 33 2.645835 2 H s + 14 2.532098 1 Li s 127 -1.494103 7 Li s + 69 -1.474082 5 Li s 94 -1.272757 6 Li s + 98 -1.220964 6 Li s 114 1.224879 6 Li dxz + 73 -1.152387 5 Li s 131 -1.152987 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.244159D-01 - MO Center= 3.0D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.237636D-01 + MO Center= 2.9D-01, -1.0D+00, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.972299 6 Li s 102 -3.407634 6 Li s - 73 2.278082 5 Li s 131 2.266962 7 Li s - 69 -1.710261 5 Li s 127 -1.701779 7 Li s - 33 -1.615884 2 H s 53 -1.585337 4 H s - 14 -1.233280 1 Li s 99 -1.156810 6 Li px + 98 4.972737 6 Li s 102 -3.197411 6 Li s + 131 2.143270 7 Li s 73 2.127139 5 Li s + 127 -1.768818 7 Li s 69 -1.758813 5 Li s + 33 -1.596052 2 H s 53 -1.602030 4 H s + 10 1.295686 1 Li s 99 -1.203717 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.342180D-01 - MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.365736D-01 + MO Center= -7.5D-01, -1.3D+00, -7.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.801906 2 H s 53 -1.800054 4 H s - 32 1.722672 2 H s 52 -1.724817 4 H s - 131 1.357668 7 Li s 73 -1.342118 5 Li s - 24 1.295621 1 Li dxx 29 -1.291313 1 Li dzz - 97 -0.809587 6 Li pz 127 -0.813075 7 Li s + 32 1.780332 2 H s 52 -1.763471 4 H s + 33 1.647496 2 H s 53 -1.604201 4 H s + 73 -1.380939 5 Li s 131 1.377641 7 Li s + 24 1.346070 1 Li dxx 29 -1.340553 1 Li dzz + 127 -0.852318 7 Li s 69 0.839757 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.487842D-01 - MO Center= 3.7D-03, -9.2D-01, 3.5D-04, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.494036D-01 + MO Center= -2.6D-02, -9.5D-01, -3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.713961 1 Li s 98 -4.358662 6 Li s - 33 3.647948 2 H s 53 3.633960 4 H s - 10 -2.512374 1 Li s 73 -1.842712 5 Li s - 131 -1.839713 7 Li s 102 -1.724765 6 Li s - 6 -1.681602 1 Li s 32 1.488836 2 H s + 14 5.807965 1 Li s 98 -4.224395 6 Li s + 33 3.433216 2 H s 53 3.439925 4 H s + 10 -2.268787 1 Li s 102 -2.175842 6 Li s + 6 -1.767297 1 Li s 131 -1.698222 7 Li s + 73 -1.667918 5 Li s 52 1.345724 4 H s - Vector 74 Occ=0.000000D+00 E= 2.604069D-01 - MO Center= 2.1D-01, -7.2D-01, 2.1D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.591487D-01 + MO Center= 1.6D-01, -6.9D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.302139 7 Li s 69 2.288080 5 Li s - 53 -1.836420 4 H s 33 1.811433 2 H s - 131 1.314377 7 Li s 73 -1.289137 5 Li s - 87 -1.152013 5 Li dyz 142 1.144473 7 Li dxy - 116 1.102989 6 Li dyz 113 -1.089998 6 Li dxy + 127 -2.196970 7 Li s 69 2.180299 5 Li s + 33 1.764227 2 H s 53 -1.757763 4 H s + 73 -1.224045 5 Li s 131 1.227899 7 Li s + 87 -1.085179 5 Li dyz 116 1.075643 6 Li dyz + 142 1.080757 7 Li dxy 113 -1.065915 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.818914D-01 - MO Center= 2.1D-02, -8.9D-01, 1.8D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.821782D-01 + MO Center= 2.4D-02, -8.0D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.156502 1 Li s 102 -3.321839 6 Li s - 33 -3.231237 2 H s 53 -3.227398 4 H s - 32 -2.825251 2 H s 52 -2.818897 4 H s - 14 1.696272 1 Li s 94 1.612575 6 Li s - 11 1.533912 1 Li px 13 1.516618 1 Li pz + 10 6.233941 1 Li s 102 -3.664147 6 Li s + 53 -3.261653 4 H s 33 -3.243841 2 H s + 52 -2.797808 4 H s 32 -2.774690 2 H s + 14 2.371135 1 Li s 94 1.658237 6 Li s + 11 1.515212 1 Li px 13 1.496812 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.837730D-01 - MO Center= -7.0D-01, -7.7D-01, -6.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.860408D-01 + MO Center= -6.7D-01, -8.1D-01, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.411804 1 Li s 73 -3.566027 5 Li s - 131 -3.573940 7 Li s 102 -3.071139 6 Li s - 32 1.533164 2 H s 52 1.532326 4 H s - 98 1.413607 6 Li s 27 1.279283 1 Li dyy - 15 1.089495 1 Li px 17 1.079389 1 Li pz + 14 11.274126 1 Li s 131 -3.790958 7 Li s + 73 -3.766613 5 Li s 102 -3.461246 6 Li s + 32 1.764470 2 H s 52 1.770660 4 H s + 98 1.513594 6 Li s 27 1.366414 1 Li dyy + 10 -1.233268 1 Li s 15 1.163462 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.151288D-01 - MO Center= -2.4D-02, -5.1D-01, -2.0D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.149420D-01 + MO Center= 1.1D-01, -7.0D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.990904 1 Li s 102 -6.188523 6 Li s - 10 -5.329947 1 Li s 94 4.137714 6 Li s - 98 3.845191 6 Li s 95 -2.950818 6 Li px - 6 -2.895589 1 Li s 97 -2.868380 6 Li pz - 123 2.643087 7 Li s 65 2.623530 5 Li s + 14 8.738888 1 Li s 102 -7.597040 6 Li s + 10 -5.634250 1 Li s 94 4.600794 6 Li s + 98 4.222114 6 Li s 95 -3.403524 6 Li px + 97 -3.272024 6 Li pz 6 -3.244460 1 Li s + 7 -2.909293 1 Li px 9 -2.869538 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.211731D-01 - MO Center= 2.4D-01, 5.7D-01, 2.3D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.203962D-01 + MO Center= 1.6D-01, 7.3D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.123419 6 Li s 14 -3.684605 1 Li s - 94 -3.115547 6 Li s 95 2.408799 6 Li px - 97 2.353797 6 Li pz 73 -2.261763 5 Li s - 131 -2.267471 7 Li s 7 1.952838 1 Li px - 9 1.915888 1 Li pz 98 -1.724204 6 Li s + 102 6.978878 6 Li s 94 -2.572886 6 Li s + 73 -2.530624 5 Li s 131 -2.464467 7 Li s + 14 -2.152509 1 Li s 95 2.054768 6 Li px + 97 1.960636 6 Li pz 7 1.607729 1 Li px + 26 1.584262 1 Li dxz 9 1.576036 1 Li pz - Vector 79 Occ=0.000000D+00 E= 3.222273D-01 - MO Center= 1.4D-01, -8.7D-01, 1.2D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.220094D-01 + MO Center= 1.4D-01, -8.7D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.467440 2 H s 52 -5.487070 4 H s - 73 -4.327001 5 Li s 131 4.310893 7 Li s - 33 3.356409 2 H s 53 -3.355426 4 H s - 97 -2.942723 6 Li pz 95 2.875227 6 Li px - 65 2.351393 5 Li s 123 -2.330286 7 Li s + 52 -5.423038 4 H s 32 5.377212 2 H s + 73 -4.424874 5 Li s 131 4.435620 7 Li s + 53 -3.288293 4 H s 33 3.271832 2 H s + 97 -2.879502 6 Li pz 95 2.755151 6 Li px + 65 2.356948 5 Li s 123 -2.295459 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.426613D-01 - MO Center= 9.7D-02, -2.3D-01, 9.6D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.424073D-01 + MO Center= 1.1D-01, -2.5D-01, 9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.562024 6 Li s 14 -6.719931 1 Li s - 26 2.697904 1 Li dxz 98 -2.668537 6 Li s - 94 -2.562301 6 Li s 95 1.926210 6 Li px - 97 1.911987 6 Li pz 7 1.686299 1 Li px - 9 1.672645 1 Li pz 114 -1.556422 6 Li dxz + 102 8.277393 6 Li s 14 -6.089714 1 Li s + 26 2.699954 1 Li dxz 98 -2.488964 6 Li s + 94 -2.465881 6 Li s 95 1.828031 6 Li px + 97 1.819916 6 Li pz 7 1.589990 1 Li px + 9 1.572611 1 Li pz 69 1.434937 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.608040D-01 - MO Center= -8.4D-01, -5.6D-01, -8.3D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.606868D-01 + MO Center= -4.5D-01, 3.6D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.648683 5 Li s 131 -6.644234 7 Li s - 69 -2.840306 5 Li s 127 2.839208 7 Li s - 65 -2.590668 5 Li s 123 2.588883 7 Li s - 17 1.932729 1 Li pz 15 -1.903673 1 Li px - 28 -1.854514 1 Li dyz 25 1.830005 1 Li dxy + 14 7.329935 1 Li s 102 -5.946960 6 Li s + 65 -2.792289 5 Li s 123 -2.669142 7 Li s + 6 -1.753376 1 Li s 98 1.730965 6 Li s + 69 -1.468097 5 Li s 127 -1.382672 7 Li s + 86 1.328424 5 Li dyy 144 1.271372 7 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.610096D-01 - MO Center= -4.9D-01, 3.4D-01, -4.9D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.624769D-01 + MO Center= -6.9D-01, -1.5D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.314380 1 Li s 102 -6.303269 6 Li s - 65 -2.773021 5 Li s 123 -2.772011 7 Li s - 98 1.890114 6 Li s 6 -1.712303 1 Li s - 69 -1.459483 5 Li s 127 -1.465819 7 Li s - 86 1.328500 5 Li dyy 144 1.330680 7 Li dyy + 73 8.971328 5 Li s 131 -8.993203 7 Li s + 123 3.208400 7 Li s 65 -3.085559 5 Li s + 127 2.840010 7 Li s 69 -2.763999 5 Li s + 15 -2.337810 1 Li px 17 2.336652 1 Li pz + 7 2.258479 1 Li px 9 -2.256022 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.678057D-01 - MO Center= -2.5D-01, 7.9D-04, -2.5D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.675142D-01 + MO Center= -5.3D-01, -4.3D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.504754 5 Li s 131 -7.511607 7 Li s - 65 -2.019922 5 Li s 123 2.026460 7 Li s - 17 1.438485 1 Li pz 15 -1.415740 1 Li px - 76 1.310667 5 Li pz 132 -1.304046 7 Li px - 9 -1.254551 1 Li pz 126 -1.250163 7 Li pz + 73 4.474338 5 Li s 131 -4.443178 7 Li s + 11 -0.950591 1 Li px 13 0.951108 1 Li pz + 76 0.923104 5 Li pz 132 -0.919657 7 Li px + 123 0.913058 7 Li s 52 -0.892368 4 H s + 130 0.894712 7 Li pz 32 0.879926 2 H s - Vector 84 Occ=0.000000D+00 E= 3.815993D-01 - MO Center= -1.0D-01, -9.5D-01, -9.7D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.818601D-01 + MO Center= -1.0D-01, -8.2D-01, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.748490 1 Li s 102 -3.584167 6 Li s - 94 -2.117172 6 Li s 32 1.885170 2 H s - 52 1.873979 4 H s 98 -1.594325 6 Li s - 6 1.057119 1 Li s 73 -1.014366 5 Li s - 131 -1.016403 7 Li s 115 0.895795 6 Li dyy + 14 5.482822 1 Li s 102 -3.530548 6 Li s + 94 -1.883917 6 Li s 32 1.819051 2 H s + 52 1.794434 4 H s 98 -1.502218 6 Li s + 6 1.010704 1 Li s 131 -0.918674 7 Li s + 73 -0.897581 5 Li s 124 -0.881089 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.869253D-01 - MO Center= 1.1D-01, -5.2D-01, 7.7D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.849481D-01 + MO Center= 1.5D-01, -6.0D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.862227 2 H s 53 -0.839055 4 H s - 66 -0.748833 5 Li px 126 0.744636 7 Li pz - 9 0.717543 1 Li pz 7 -0.706829 1 Li px - 28 0.669774 1 Li dyz 25 -0.658637 1 Li dxy - 87 -0.610600 5 Li dyz 142 0.603611 7 Li dxy + 33 0.790273 2 H s 53 -0.771654 4 H s + 66 -0.752615 5 Li px 126 0.745094 7 Li pz + 9 0.726449 1 Li pz 28 0.708342 1 Li dyz + 7 -0.697046 1 Li px 25 -0.695809 1 Li dxy + 87 -0.575316 5 Li dyz 142 0.572189 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.930114D-01 - MO Center= -4.0D-02, 1.6D-01, -3.5D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.927382D-01 + MO Center= -1.1D-01, 3.0D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -0.772790 7 Li py 67 0.740492 5 Li py - 33 -0.653659 2 H s 128 0.618477 7 Li px - 72 -0.612931 5 Li pz 97 -0.588542 6 Li pz - 53 0.581205 4 H s 95 0.562330 6 Li px - 32 0.541893 2 H s 64 -0.540252 5 Li pz + 125 -0.730985 7 Li py 67 0.719926 5 Li py + 73 0.691290 5 Li s 131 -0.693841 7 Li s + 127 0.659449 7 Li s 69 -0.645854 5 Li s + 72 -0.616301 5 Li pz 128 0.612595 7 Li px + 97 -0.603690 6 Li pz 95 0.584413 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.939794D-01 - MO Center= -1.0D-01, -9.2D-01, -4.9D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 3.945898D-01 + MO Center= -2.7D-01, -1.0D+00, -2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.679252 6 Li s 14 1.631754 1 Li s - 10 -1.322672 1 Li s 26 -1.287290 1 Li dxz - 98 1.274838 6 Li s 94 1.193372 6 Li s - 6 -1.123097 1 Li s 11 -0.815033 1 Li px - 13 -0.799658 1 Li pz 53 0.776350 4 H s + 94 1.831719 6 Li s 98 1.425549 6 Li s + 102 -1.403967 6 Li s 53 1.250310 4 H s + 33 1.237989 2 H s 115 -1.105812 6 Li dyy + 73 1.086062 5 Li s 131 1.058739 7 Li s + 11 -0.925940 1 Li px 13 -0.918133 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.006123D-01 - MO Center= -2.9D-01, -8.4D-01, -3.1D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.022750D-01 + MO Center= -1.9D-01, -7.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.174933 1 Li s 10 -4.856875 1 Li s - 6 -3.936424 1 Li s 102 -2.924819 6 Li s - 73 -2.878826 5 Li s 131 -2.887117 7 Li s - 69 2.442198 5 Li s 127 2.453130 7 Li s - 112 2.287298 6 Li dxx 53 -2.260854 4 H s + 14 9.206929 1 Li s 10 -4.959024 1 Li s + 6 -3.998217 1 Li s 102 -3.522227 6 Li s + 131 -2.635935 7 Li s 73 -2.600723 5 Li s + 127 2.261485 7 Li s 69 2.241231 5 Li s + 7 -2.205719 1 Li px 9 -2.162247 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.149609D-01 - MO Center= 5.9D-03, 8.6D-01, -6.1D-03, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.145711D-01 + MO Center= 3.8D-02, 7.4D-01, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.135796 1 Li s 73 -4.694077 5 Li s - 131 -4.696833 7 Li s 98 -1.784889 6 Li s - 6 -1.484915 1 Li s 112 1.462981 6 Li dxx - 117 1.463392 6 Li dzz 16 1.450280 1 Li py - 7 -1.411026 1 Li px 94 -1.414380 6 Li s + 14 10.071252 1 Li s 73 -4.763510 5 Li s + 131 -4.762636 7 Li s 98 -1.863296 6 Li s + 6 -1.696087 1 Li s 112 1.691281 6 Li dxx + 117 1.681780 6 Li dzz 7 -1.624778 1 Li px + 9 -1.620498 1 Li pz 26 -1.609512 1 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.217721D-01 - MO Center= -7.9D-02, -4.0D-01, -9.5D-02, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.209644D-01 + MO Center= -2.0D-01, -3.9D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.572287 2 H s 52 -2.542744 4 H s - 95 2.423041 6 Li px 97 -2.430842 6 Li pz - 66 -1.481387 5 Li px 126 1.477844 7 Li pz - 112 -1.244711 6 Li dxx 117 1.206076 6 Li dzz - 9 1.185823 1 Li pz 146 -1.167074 7 Li dzz + 97 -2.243631 6 Li pz 32 2.213500 2 H s + 95 2.198289 6 Li px 52 -2.187082 4 H s + 7 -1.756276 1 Li px 9 1.763616 1 Li pz + 126 1.726211 7 Li pz 66 -1.704093 5 Li px + 146 -1.486907 7 Li dzz 83 1.458027 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.260107D-01 - MO Center= 7.9D-01, -1.4D+00, 7.7D-01, r^2= 7.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.252444D-01 + MO Center= 7.3D-01, -1.3D+00, 7.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.225341 6 Li s 52 -1.769834 4 H s - 32 -1.723147 2 H s 96 -1.574123 6 Li py - 131 -1.425442 7 Li s 73 -1.417202 5 Li s - 97 -1.306900 6 Li pz 95 -1.274842 6 Li px - 92 1.130947 6 Li py 26 -1.036264 1 Li dxz + 102 2.245032 6 Li s 32 -1.653096 2 H s + 52 -1.624330 4 H s 96 -1.577436 6 Li py + 95 -1.317581 6 Li px 26 -1.297769 1 Li dxz + 97 -1.288441 6 Li pz 6 -1.162169 1 Li s + 92 1.100652 6 Li py 73 -1.091735 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.367120D-01 - MO Center= -7.7D-01, -8.6D-01, -7.2D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.343283D-01 + MO Center= -1.8D-01, -3.2D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.574245 1 Li s 73 -3.750493 5 Li s - 131 -3.741596 7 Li s 8 -2.336421 1 Li py - 26 2.283410 1 Li dxz 52 -1.893446 4 H s - 102 -1.705624 6 Li s 146 1.580498 7 Li dzz - 32 -1.549160 2 H s 7 1.511148 1 Li px + 7 3.476080 1 Li px 9 -3.451013 1 Li pz + 52 -2.179493 4 H s 32 2.063370 2 H s + 146 2.044128 7 Li dzz 83 -1.950191 5 Li dxx + 28 -1.820439 1 Li dyz 123 -1.819256 7 Li s + 25 1.773700 1 Li dxy 65 1.774798 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.371635D-01 - MO Center= -2.4D-01, -2.2D-01, -2.9D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.370217D-01 + MO Center= -6.6D-01, -8.4D-01, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.664073 1 Li pz 7 3.380230 1 Li px - 83 -2.327193 5 Li dxx 65 2.074433 5 Li s - 146 2.043965 7 Li dzz 66 1.973453 5 Li px - 25 1.899735 1 Li dxy 33 -1.856114 2 H s - 123 -1.833797 7 Li s 28 -1.821581 1 Li dyz + 14 9.887115 1 Li s 131 -3.790193 7 Li s + 73 -3.767350 5 Li s 26 2.377123 1 Li dxz + 8 -2.290692 1 Li py 32 -2.224991 2 H s + 52 -2.140522 4 H s 102 -1.940486 6 Li s + 83 1.481827 5 Li dxx 66 -1.382599 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.510954D-01 - MO Center= -6.1D-01, -1.2D+00, -6.0D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.513320D-01 + MO Center= -6.4D-01, -1.3D+00, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.816628 4 H s 32 2.769040 2 H s - 29 2.252147 1 Li dzz 24 2.227105 1 Li dxx - 95 1.974154 6 Li px 97 1.961865 6 Li pz - 112 -1.883155 6 Li dxx 117 -1.880090 6 Li dzz - 10 -1.846276 1 Li s 67 1.682561 5 Li py + 14 2.704337 1 Li s 52 2.611954 4 H s + 32 2.530132 2 H s 29 2.314403 1 Li dzz + 24 2.288025 1 Li dxx 95 2.032812 6 Li px + 10 -2.011557 1 Li s 97 2.012252 6 Li pz + 112 -1.837391 6 Li dxx 117 -1.826746 6 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.696740D-01 - MO Center= -2.6D-01, -1.2D-01, -2.6D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.692961D-01 + MO Center= -3.1D-01, -1.2D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -3.026446 2 H s 52 -3.010709 4 H s - 24 2.989868 1 Li dxx 29 2.979038 1 Li dzz - 6 -2.654053 1 Li s 7 2.485174 1 Li px - 9 2.472338 1 Li pz 114 -1.838415 6 Li dxz - 27 1.695280 1 Li dyy 102 -1.574491 6 Li s + 32 -3.052332 2 H s 24 2.984560 1 Li dxx + 29 2.989541 1 Li dzz 52 -2.859134 4 H s + 6 -2.617343 1 Li s 9 2.432564 1 Li pz + 7 2.419337 1 Li px 114 -1.798717 6 Li dxz + 27 1.726470 1 Li dyy 33 1.512848 2 H s - Vector 96 Occ=0.000000D+00 E= 4.738832D-01 - MO Center= 5.0D-02, -5.2D-01, 5.1D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.714108D-01 + MO Center= 5.5D-02, -4.3D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.652038 2 H s 52 -4.641026 4 H s - 131 -2.339915 7 Li s 73 2.325395 5 Li s - 53 2.244547 4 H s 33 -2.220299 2 H s - 69 -1.480201 5 Li s 127 1.479204 7 Li s - 7 1.073554 1 Li px 9 -1.068429 1 Li pz + 52 -4.595484 4 H s 32 4.507163 2 H s + 73 2.410642 5 Li s 131 -2.396861 7 Li s + 53 2.305847 4 H s 33 -2.245109 2 H s + 69 -1.521330 5 Li s 127 1.512433 7 Li s + 51 1.024578 4 H s 31 -1.000429 2 H s - Vector 97 Occ=0.000000D+00 E= 5.116221D-01 - MO Center= 2.2D-01, 9.6D-01, 1.9D-01, r^2= 9.8D+00 + Vector 97 Occ=0.000000D+00 E= 5.120947D-01 + MO Center= 2.2D-01, 9.4D-01, 2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.395770 7 Li s 73 2.330248 5 Li s - 7 1.768958 1 Li px 124 1.600472 7 Li px - 9 -1.527377 1 Li pz 53 -1.471088 4 H s - 68 -1.470719 5 Li pz 95 1.324841 6 Li px - 123 -1.265254 7 Li s 126 -1.271095 7 Li pz + 131 -2.428295 7 Li s 73 2.396499 5 Li s + 7 1.759995 1 Li px 9 -1.670866 1 Li pz + 124 1.608580 7 Li px 68 -1.594888 5 Li pz + 53 -1.279469 4 H s 126 -1.208624 7 Li pz + 33 1.197689 2 H s 141 1.193102 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.140353D-01 + MO Center= 1.4D-01, 8.1D-01, 1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.463232 6 Li s 14 3.376618 1 Li s + 10 -2.436498 1 Li s 42 2.177138 3 H s + 33 -1.999745 2 H s 32 1.967432 2 H s + 97 1.929575 6 Li pz 52 1.916290 4 H s + 53 -1.911792 4 H s 149 -1.913350 8 H s + + Vector 99 Occ=0.000000D+00 E= 5.313547D-01 + MO Center= 1.2D-01, 9.5D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.597152 6 Li s 14 -5.040620 1 Li s + 53 2.509512 4 H s 33 2.473064 2 H s + 98 -2.356335 6 Li s 149 1.978450 8 H s + 95 1.899525 6 Li px 97 1.886907 6 Li pz + 8 1.818486 1 Li py 43 1.747897 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.632341D-01 + MO Center= -6.7D-02, 4.9D-01, -8.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.017339 1 Li s 102 -6.595218 6 Li s + 98 -4.029694 6 Li s 53 3.160697 4 H s + 33 3.134320 2 H s 43 -2.806780 3 H s + 42 2.786443 3 H s 150 2.695659 8 H s + 149 -2.442270 8 H s 10 2.278802 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.761075D-01 + MO Center= -6.5D-01, -1.2D+00, -6.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.346120 1 Li pz 7 2.282572 1 Li px + 33 1.862167 2 H s 53 -1.793100 4 H s + 123 1.758988 7 Li s 65 -1.727206 5 Li s + 28 -1.301348 1 Li dyz 73 -1.305619 5 Li s + 25 1.285659 1 Li dxy 131 1.285262 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.184304D-01 + MO Center= -5.3D-02, -4.6D-01, -5.2D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.487581 6 Li s 14 2.993804 1 Li s + 131 -2.582992 7 Li s 73 -2.553010 5 Li s + 6 2.521386 1 Li s 102 2.312603 6 Li s + 29 -2.212004 1 Li dzz 24 -2.196971 1 Li dxx + 8 -2.146736 1 Li py 68 1.945859 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.499559D-01 + MO Center= 3.8D-01, -1.0D+00, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.835084 4 H s 32 3.593610 2 H s + 65 1.187449 5 Li s 97 -1.180141 6 Li pz + 123 -1.037708 7 Li s 95 0.965805 6 Li px + 117 0.847110 6 Li dzz 112 -0.820660 6 Li dxx + 33 -0.810651 2 H s 53 0.785609 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.536759D-01 + MO Center= 6.1D-02, -9.7D-01, 2.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.095413 6 Li s 14 2.396179 1 Li s + 32 -1.985615 2 H s 10 1.882895 1 Li s + 102 -1.441189 6 Li s 52 -1.428951 4 H s + 98 -1.341677 6 Li s 95 -1.326308 6 Li px + 9 -1.239838 1 Li pz 7 -1.218291 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.813818D-01 + MO Center= -1.6D-01, -1.3D+00, -1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.549418 1 Li pz 7 2.515712 1 Li px + 32 1.606245 2 H s 52 -1.583996 4 H s + 29 -1.478781 1 Li dzz 24 1.461345 1 Li dxx + 25 1.035318 1 Li dxy 28 -1.038821 1 Li dyz + 127 -0.999626 7 Li s 69 0.993510 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.108488D-01 + MO Center= 1.5D-01, 9.3D-01, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.943739 1 Li s 52 1.430738 4 H s + 32 1.412680 2 H s 102 -1.180450 6 Li s + 7 -0.937735 1 Li px 9 -0.923545 1 Li pz + 10 -0.907869 1 Li s 98 0.815767 6 Li s + 123 -0.782016 7 Li s 65 -0.775844 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.163450D-01 + MO Center= 2.2D-01, -4.5D-03, 2.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.044741 7 Li s 65 1.016128 5 Li s + 117 -0.698531 6 Li dzz 112 0.685300 6 Li dxx + 131 0.643684 7 Li s 73 -0.624821 5 Li s + 37 -0.610798 2 H px 59 0.598633 4 H pz + 97 0.532964 6 Li pz 69 0.528794 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.244884D-01 + MO Center= 1.7D-01, 1.1D+00, 1.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.929141 4 H s 32 1.904712 2 H s + 98 1.738532 6 Li s 65 -1.458295 5 Li s + 123 -1.423430 7 Li s 53 -1.134703 4 H s + 33 -1.116238 2 H s 10 -1.097828 1 Li s + 102 -0.894781 6 Li s 73 0.661513 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.335367D-01 + MO Center= 2.9D-01, 1.9D+00, 2.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.194519 4 H s 32 1.093244 2 H s + 49 -0.739050 3 H pz 47 0.724653 3 H px + 156 0.726482 8 H pz 154 -0.712876 8 H px + 65 0.619488 5 Li s 123 -0.552247 7 Li s + 87 -0.511401 5 Li dyz 142 0.480512 7 Li dxy + + Vector 110 Occ=0.000000D+00 E= 8.462013D-01 + MO Center= 2.7D-01, 2.0D+00, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.487670 6 Li s 32 -1.126660 2 H s + 52 -1.104802 4 H s 155 1.058734 8 H py + 48 -1.014362 3 H py 10 -0.967545 1 Li s + 102 -0.954822 6 Li s 98 0.940948 6 Li s + 95 -0.866937 6 Li px 97 -0.836756 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.900372D-01 + MO Center= 1.7D-01, -4.3D-01, 1.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.178893 6 Li s 115 -1.119943 6 Li dyy + 33 1.101930 2 H s 53 1.094774 4 H s + 65 -0.908024 5 Li s 123 -0.895828 7 Li s + 32 -0.801783 2 H s 52 -0.755912 4 H s + 102 0.689965 6 Li s 37 -0.620987 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.127496D+00 + MO Center= -5.5D-01, 5.9D-02, -5.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.046539 5 Li dxy 139 -1.045135 7 Li dyz + 65 0.713132 5 Li s 123 -0.710819 7 Li s + 79 0.603592 5 Li dxz 137 -0.585041 7 Li dxz + 84 -0.512313 5 Li dxy 145 0.511660 7 Li dyz + 140 0.449612 7 Li dzz 77 -0.447189 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.129277D+00 + MO Center= -5.3D-01, 8.9D-02, -5.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.899025 1 Li s 78 -1.201020 5 Li dxy + 139 -1.203454 7 Li dyz 10 1.054027 1 Li s + 73 -0.864404 5 Li s 131 -0.858373 7 Li s + 6 -0.809829 1 Li s 94 -0.690460 6 Li s + 84 0.665237 5 Li dxy 145 0.667672 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.141420D+00 + MO Center= -4.3D-01, 5.6D-02, -5.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.939631 5 Li dxz 137 -0.911798 7 Li dxz + 85 -0.499135 5 Li dxz 33 0.494058 2 H s + 77 0.490939 5 Li dxx 53 -0.482516 4 H s + 143 0.481528 7 Li dxz 140 -0.473120 7 Li dzz + 80 -0.438210 5 Li dyy 138 0.420556 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.148257D+00 + MO Center= -3.8D-01, -2.1D-01, -2.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.228470 1 Li s 10 2.007800 1 Li s + 98 -1.139194 6 Li s 14 -1.019352 1 Li s + 137 -0.940484 7 Li dxz 79 -0.897050 5 Li dxz + 27 -0.695981 1 Li dyy 65 -0.595966 5 Li s + 123 -0.590550 7 Li s 143 0.590646 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.160366D+00 + MO Center= 1.2D-01, -7.8D-01, 7.1D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.793051 1 Li s 10 2.854949 1 Li s + 27 -1.613395 1 Li dyy 65 -1.584234 5 Li s + 123 -1.519766 7 Li s 24 -1.377054 1 Li dxx + 29 -1.375851 1 Li dzz 98 -1.308672 6 Li s + 69 -1.294577 5 Li s 127 -1.272839 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163371D+00 + MO Center= 2.3D-01, -7.0D-01, 3.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.816501 6 Li s 33 -1.725492 2 H s + 102 -1.657924 6 Li s 53 -1.596968 4 H s + 98 1.272779 6 Li s 115 -1.171821 6 Li dyy + 10 0.908103 1 Li s 32 -0.858899 2 H s + 131 0.812472 7 Li s 52 -0.797085 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.163515D+00 + MO Center= -3.2D-01, -1.8D-01, -4.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.257118 4 H s 33 -1.054713 2 H s + 9 1.043245 1 Li pz 123 -1.026221 7 Li s + 7 -1.006232 1 Li px 65 0.965157 5 Li s + 78 -0.805781 5 Li dxy 139 0.789694 7 Li dyz + 84 0.776018 5 Li dxy 145 -0.767175 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.172518D+00 + MO Center= 6.3D-01, -1.1D+00, 1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.010637 6 Li s 65 2.273180 5 Li s + 98 1.856658 6 Li s 123 1.243230 7 Li s + 115 -1.150158 6 Li dyy 53 -1.109893 4 H s + 112 -1.093403 6 Li dxx 14 -0.942904 1 Li s + 107 0.919911 6 Li dxy 117 -0.849630 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.173230D+00 + MO Center= -2.6D-01, -5.2D-01, 1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.141001 7 Li s 65 -2.483895 5 Li s + 73 1.727269 5 Li s 131 -1.566522 7 Li s + 52 1.398241 4 H s 32 -1.310196 2 H s + 33 -1.165394 2 H s 127 1.109378 7 Li s + 69 -1.027002 5 Li s 136 0.974238 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.182188D+00 + MO Center= 3.2D-02, -4.0D-01, -5.3D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.799867 6 Li dxy 110 -0.802672 6 Li dyz + 127 -0.722751 7 Li s 116 0.700473 6 Li dyz + 113 -0.693814 6 Li dxy 69 0.689750 5 Li s + 82 -0.692117 5 Li dzz 135 0.671949 7 Li dxx + 73 -0.656908 5 Li s 131 0.660079 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.184253D+00 + MO Center= 1.6D-01, -7.6D-01, 3.0D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.283234 6 Li s 6 -1.374308 1 Li s + 114 1.249782 6 Li dxz 108 -1.174839 6 Li dxz + 14 1.023982 1 Li s 115 -0.942093 6 Li dyy + 102 -0.767478 6 Li s 123 -0.693988 7 Li s + 32 0.650178 2 H s 33 0.651193 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.194934D+00 + MO Center= -6.4D-01, -9.4D-01, -6.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.217459 6 Li s 98 -1.535563 6 Li s + 112 -1.292403 6 Li dxx 117 -1.285653 6 Li dzz + 33 1.108654 2 H s 53 1.079586 4 H s + 115 -0.932445 6 Li dyy 10 -0.892327 1 Li s + 102 0.840107 6 Li s 14 0.772001 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.199751D+00 + MO Center= 4.6D-01, -1.0D+00, 4.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.734618 5 Li s 123 -1.725496 7 Li s + 110 1.064463 6 Li dyz 107 -1.058878 6 Li dxy + 86 -0.821353 5 Li dyy 144 0.808005 7 Li dyy + 52 0.776711 4 H s 53 0.778087 4 H s + 32 -0.766203 2 H s 33 -0.762651 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.213531D+00 + MO Center= -4.7D-01, -8.6D-01, -4.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.794386 6 Li s 123 -2.571868 7 Li s + 65 -2.535930 5 Li s 98 1.897282 6 Li s + 6 -1.706563 1 Li s 102 -1.477629 6 Li s + 26 -1.307158 1 Li dxz 115 -1.126031 6 Li dyy + 69 -1.105447 5 Li s 127 -1.102565 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.249398D+00 + MO Center= -9.2D-01, -1.3D+00, -7.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.604195 5 Li s 123 -1.501347 7 Li s + 33 1.395642 2 H s 32 -1.274627 2 H s + 73 -1.085305 5 Li s 19 1.078736 1 Li dxy + 53 -1.042036 4 H s 131 1.041274 7 Li s + 25 -1.017231 1 Li dxy 52 0.851649 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.250595D+00 + MO Center= -7.2D-01, -1.2D+00, -8.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.758296 1 Li s 22 -1.227895 1 Li dyz + 52 1.085030 4 H s 53 -0.999771 4 H s + 19 -0.834783 1 Li dxy 28 0.835910 1 Li dyz + 6 -0.650132 1 Li s 123 -0.578106 7 Li s + 21 0.569880 1 Li dyy 32 0.542969 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.283527D+00 + MO Center= -7.8D-01, -1.1D+00, -7.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.548654 6 Li s 10 -1.785979 1 Li s + 6 -1.696481 1 Li s 20 1.557965 1 Li dxz + 112 -1.313972 6 Li dxx 117 -1.310313 6 Li dzz + 115 -1.285853 6 Li dyy 26 -1.143458 1 Li dxz + 69 1.033894 5 Li s 127 1.037968 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.325220D+00 + MO Center= 2.6D-01, 2.5D+00, 2.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.266110 3 H s 148 -6.271279 8 H s + 47 2.733577 3 H px 49 2.726545 3 H pz + 154 2.721061 8 H px 156 2.714409 8 H pz + 65 -1.694181 5 Li s 123 -1.660537 7 Li s + 102 -1.566273 6 Li s 14 1.548938 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.331722D+00 + MO Center= -9.2D-01, -1.2D+00, -9.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.020127 7 Li s 65 1.969937 5 Li s + 28 1.437478 1 Li dyz 25 -1.416784 1 Li dxy + 9 1.303036 1 Li pz 7 -1.269309 1 Li px + 22 -1.159616 1 Li dyz 19 1.141466 1 Li dxy + 29 0.763338 1 Li dzz 24 -0.734622 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.376419D+00 + MO Center= 1.2D-01, -5.3D-01, 8.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 1.755899 8 H s 41 -1.689321 3 H s + 14 -1.551752 1 Li s 65 -1.473706 5 Li s + 123 -1.446264 7 Li s 102 1.134031 6 Li s + 81 -0.919009 5 Li dyz 98 0.918727 6 Li s + 136 -0.903416 7 Li dxy 47 -0.779841 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.430069D+00 + MO Center= 2.7D-01, -1.0D+00, 2.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.880310 5 Li s 123 -3.844143 7 Li s + 83 -1.517731 5 Li dxx 146 1.512984 7 Li dzz + 86 -1.389782 5 Li dyy 144 1.378853 7 Li dyy + 88 -1.316081 5 Li dzz 141 1.305065 7 Li dxx + 80 -0.881603 5 Li dyy 138 0.873942 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.482403D+00 + MO Center= -3.8D-01, -5.2D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.282452 7 Li s 65 12.207211 5 Li s + 6 10.703238 1 Li s 94 9.182931 6 Li s + 141 -4.163675 7 Li dxx 88 -4.140622 5 Li dzz + 144 -4.098251 7 Li dyy 146 -4.092424 7 Li dzz + 83 -4.060347 5 Li dxx 86 -4.073853 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.503751D+00 + MO Center= -5.2D-01, 9.5D-02, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.427098 5 Li s 123 -15.357795 7 Li s + 88 -5.103473 5 Li dzz 86 -5.053604 5 Li dyy + 141 5.078614 7 Li dxx 83 -5.022869 5 Li dxx + 144 5.027159 7 Li dyy 146 5.002482 7 Li dzz + 61 -2.659864 5 Li s 77 -2.657026 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.540181D+00 + MO Center= 6.1D-01, -1.1D+00, 5.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.715172 6 Li s 65 -8.288420 5 Li s + 123 -8.288914 7 Li s 112 -7.031239 6 Li dxx + 117 -7.017884 6 Li dzz 115 -6.469315 6 Li dyy + 109 -3.576923 6 Li dyy 90 -3.464674 6 Li s + 106 -3.183568 6 Li dxx 111 -3.191597 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595443D+00 + MO Center= -7.7D-01, -1.2D+00, -7.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.662591 1 Li s 24 -7.411177 1 Li dxx + 29 -7.410914 1 Li dzz 27 -6.917376 1 Li dyy + 123 -6.369139 7 Li s 65 -6.334757 5 Li s + 94 -6.059645 6 Li s 2 -3.627339 1 Li s + 21 -3.619204 1 Li dyy 18 -3.420607 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239918D+00 + MO Center= 4.0D-01, 3.1D+00, 4.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.839630 1 Li s 73 -1.829306 5 Li s + 131 -1.837768 7 Li s 148 1.831687 8 H s + 147 -1.210231 8 H s 149 -1.192610 8 H s + 41 1.118328 3 H s 42 -1.075685 3 H s + 40 -1.028304 3 H s 65 -0.689753 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.346577D+00 + MO Center= 3.1D-01, 3.0D+00, 3.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.246159 6 Li s 41 3.773470 3 H s + 148 -3.497575 8 H s 14 -3.180939 1 Li s + 42 -2.257878 3 H s 149 2.017539 8 H s + 43 1.785828 3 H s 150 -1.621097 8 H s + 40 -1.182190 3 H s 147 0.991773 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366972D+00 + MO Center= 1.7D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.883429 4 H s 32 2.851640 2 H s + 51 -1.984531 4 H s 31 -1.965040 2 H s + 53 -1.971015 4 H s 33 -1.959918 2 H s + 98 1.509754 6 Li s 50 1.164706 4 H s + 30 1.153310 2 H s 69 0.866950 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.389048D+00 + MO Center= 1.7D-01, -1.3D+00, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.062636 2 H s 52 -3.034583 4 H s + 31 -2.004015 2 H s 51 1.983818 4 H s + 33 -1.482648 2 H s 53 1.460077 4 H s + 30 1.172300 2 H s 50 -1.160527 4 H s + 97 -0.610510 6 Li pz 95 0.605169 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.221327D+00 + MO Center= 3.5D-01, 3.0D+00, 3.7D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.660536 1 Li s 148 0.607199 8 H s + 41 0.580062 3 H s 44 0.523483 3 H px + 46 0.522000 3 H pz 151 -0.518307 8 H px + 153 -0.517423 8 H pz 123 -0.455949 7 Li s + 65 -0.449565 5 Li s 47 -0.409929 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.526913D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.609010 8 H px 153 -0.610520 8 H pz + 44 0.574753 3 H px 46 -0.576621 3 H pz + 131 0.462692 7 Li s 73 -0.456795 5 Li s + 127 -0.443519 7 Li s 69 0.440981 5 Li s + 154 -0.304155 8 H px 156 0.304857 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.546684D+00 + MO Center= 3.7D-01, 3.0D+00, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.865527 8 H py 45 0.806888 3 H py + 123 0.593913 7 Li s 65 0.582518 5 Li s + 102 0.557327 6 Li s 6 -0.549525 1 Li s + 98 -0.461104 6 Li s 155 -0.441747 8 H py + 48 -0.413745 3 H py 27 0.383650 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.738895D+00 + MO Center= 1.8D-01, -1.2D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.054544 2 H s 52 -1.058979 4 H s + 35 -0.796347 2 H py 55 0.799128 4 H py + 38 0.541545 2 H py 58 -0.543554 4 H py + 56 0.378852 4 H pz 34 -0.369056 2 H px + 97 -0.348201 6 Li pz 95 0.339533 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.756610D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.862114 2 H s 52 0.859334 4 H s + 94 -0.819051 6 Li s 35 -0.793798 2 H py + 55 -0.785816 4 H py 38 0.546921 2 H py + 58 0.541519 4 H py 95 0.464992 6 Li px + 97 0.453890 6 Li pz 10 -0.423573 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817760D+00 + MO Center= -3.2D-01, -1.2D+00, 5.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.500816 1 Li s 14 -1.098071 1 Li s + 36 -1.020015 2 H pz 32 -0.890699 2 H s + 39 0.766993 2 H pz 65 0.734897 5 Li s + 102 0.721250 6 Li s 9 0.691576 1 Li pz + 123 0.613726 7 Li s 54 -0.608507 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.818967D+00 + MO Center= 6.0D-01, -7.2D-01, -2.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 1.008476 4 H px 52 0.902928 4 H s + 7 -0.785084 1 Li px 57 -0.758094 4 H px + 36 -0.603787 2 H pz 32 -0.559914 2 H s + 9 0.532026 1 Li pz 39 0.453273 2 H pz + 123 -0.423661 7 Li s 6 -0.374932 1 Li s + + Vector 148 Occ=0.000000D+00 E= 3.824268D+00 + MO Center= 3.3D-01, 2.4D+00, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.611429 3 H px 46 -0.612631 3 H pz + 151 -0.584658 8 H px 153 0.585909 8 H pz + 52 0.489136 4 H s 32 -0.460223 2 H s + 47 -0.446094 3 H px 49 0.447017 3 H pz + 154 0.431216 8 H px 156 -0.432237 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.835880D+00 + MO Center= 3.4D-01, 3.0D+00, 3.5D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.934691 3 H py 152 -0.877773 8 H py + 48 -0.694122 3 H py 155 0.658534 8 H py + 98 0.620266 6 Li s 65 0.482036 5 Li s + 10 -0.476248 1 Li s 123 0.471577 7 Li s + 102 -0.369840 6 Li s 14 0.327044 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.959009D+00 + MO Center= 3.0D-01, -1.3D+00, 7.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.727120 6 Li s 56 0.846970 4 H pz + 34 0.764363 2 H px 59 -0.742617 4 H pz + 65 -0.683898 5 Li s 37 -0.668897 2 H px + 123 -0.595687 7 Li s 14 0.569116 1 Li s + 98 -0.507259 6 Li s 115 -0.444438 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.964972D+00 + MO Center= 3.8D-02, -1.3D+00, 2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.968796 7 Li s 65 -0.899331 5 Li s + 34 -0.877208 2 H px 56 0.795844 4 H pz + 37 0.785822 2 H px 59 -0.713412 4 H pz + 35 0.408162 2 H py 55 -0.381523 4 H py + 38 -0.362219 2 H py 58 0.338909 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.304626D+00 + MO Center= -1.7D-01, -5.5D-01, -2.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.719515 5 Li s 123 2.688891 7 Li s + 94 2.506573 6 Li s 6 -1.920322 1 Li s + 60 -0.888966 5 Li s 118 -0.879034 7 Li s + 89 -0.829094 6 Li s 88 -0.702855 5 Li dzz + 141 -0.695139 7 Li dxx 83 -0.690837 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.333747D+00 + MO Center= -5.2D-01, 5.0D-02, -5.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.420302 5 Li s 123 -3.428667 7 Li s + 60 -1.136605 5 Li s 118 1.138202 7 Li s + 73 0.989204 5 Li s 131 -0.989811 7 Li s + 88 -0.913180 5 Li dzz 141 0.915657 7 Li dxx + 86 -0.906485 5 Li dyy 144 0.908663 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.373323D+00 + MO Center= -3.5D-01, -8.8D-01, -3.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.777226 1 Li s 123 1.862864 7 Li s + 65 1.835041 5 Li s 94 -1.798526 6 Li s + 14 1.175129 1 Li s 1 -0.990129 1 Li s + 102 -0.850777 6 Li s 2 0.795651 1 Li s + 89 0.778478 6 Li s 118 -0.717949 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.402780D+00 + MO Center= 3.7D-02, -1.4D+00, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.345438 1 Li s 94 3.010241 6 Li s + 89 -1.133740 6 Li s 1 -1.106183 1 Li s + 90 0.923341 6 Li s 2 0.857239 1 Li s + 24 -0.859267 1 Li dxx 27 -0.855471 1 Li dyy + 29 -0.858129 1 Li dzz 112 -0.805421 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.979430D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.693429 8 H s 41 1.678588 3 H s + 102 -1.320735 6 Li s 14 1.139019 1 Li s + 47 0.966060 3 H px 49 0.963560 3 H pz + 154 0.962712 8 H px 156 0.960464 8 H pz + 44 -0.834154 3 H px 46 -0.832021 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782923D+00 - MO Center= 1.5D+00, 9.7D-02, -2.5D+00, r^2= 3.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.783124D+00 + MO Center= 1.4D+00, 9.4D-02, -2.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.584929 5 Li s 61 0.435840 5 Li s + 60 0.586803 5 Li s 61 0.437267 5 Li s + 65 0.078539 5 Li s 131 0.038739 7 Li s + 83 -0.033636 5 Li dxx 88 -0.033124 5 Li dzz + 86 -0.032878 5 Li dyy 73 -0.027882 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782902D+00 - MO Center= -2.4D+00, 7.8D-02, 1.5D+00, r^2= 3.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.783030D+00 + MO Center= -2.5D+00, 7.5D-02, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.584917 7 Li s 119 0.435922 7 Li s + 118 0.586801 7 Li s 119 0.437280 7 Li s + 123 0.078506 7 Li s 73 0.039825 5 Li s + 146 -0.033668 7 Li dzz 141 -0.033062 7 Li dxx + 144 -0.032835 7 Li dyy 131 -0.029441 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764256D+00 + Vector 3 Occ=1.000000D+00 E=-1.766078D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587117 6 Li s 90 0.435295 6 Li s + 89 0.587176 6 Li s 90 0.435342 6 Li s + 94 0.086975 6 Li s 112 -0.039947 6 Li dxx + 117 -0.039857 6 Li dzz 115 -0.035841 6 Li dyy + 98 0.027720 6 Li s 14 -0.025150 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.759115D+00 + Vector 4 Occ=1.000000D+00 E=-1.757433D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587171 1 Li s 2 0.433626 1 Li s + 1 0.587227 1 Li s 2 0.433602 1 Li s + 6 0.097542 1 Li s 10 0.046293 1 Li s + 24 -0.046043 1 Li dxx 29 -0.046081 1 Li dzz + 27 -0.042740 1 Li dyy 14 -0.038822 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.702018D-01 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.706601D-01 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246998 3 H s 148 0.244024 8 H s - 42 0.194375 3 H s 149 0.192612 8 H s - 40 0.182216 3 H s 147 0.181822 8 H s + 41 0.247148 3 H s 148 0.244136 8 H s + 42 0.194407 3 H s 149 0.191819 8 H s + 40 0.182345 3 H s 147 0.181938 8 H s + 14 -0.137493 1 Li s 73 0.078331 5 Li s + 131 0.078586 7 Li s 10 -0.053947 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.857815D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.856993D-01 + MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.279849 2 H s 52 0.279422 4 H s - 94 0.198308 6 Li s 6 0.188464 1 Li s - 31 0.167305 2 H s 51 0.167024 4 H s + 52 0.279487 4 H s 32 0.278048 2 H s + 94 0.201190 6 Li s 6 0.189213 1 Li s + 31 0.166886 2 H s 51 0.167621 4 H s + 65 0.129944 5 Li s 123 0.129180 7 Li s + 98 0.126440 6 Li s 33 -0.122156 2 H s - Vector 7 Occ=1.000000D+00 E=-2.583518D-01 - MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.583790D-01 + MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.306234 2 H s 52 -0.306608 4 H s - 31 0.188720 2 H s 51 -0.188929 4 H s - 65 -0.159701 5 Li s 123 0.159365 7 Li s + 32 0.305976 2 H s 52 -0.304903 4 H s + 31 0.189213 2 H s 51 -0.188557 4 H s + 65 -0.159989 5 Li s 123 0.160004 7 Li s + 30 0.125286 2 H s 50 -0.124824 4 H s + 61 0.058692 5 Li s 119 -0.058680 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.591997D-01 - MO Center= -7.8D-01, 6.2D-01, -7.9D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.593639D-01 + MO Center= -7.5D-01, 6.0D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.429818 5 Li s 123 0.427806 7 Li s - 69 0.397228 5 Li s 127 0.395904 7 Li s - 14 0.236293 1 Li s 102 -0.214243 6 Li s - 98 -0.187346 6 Li s 68 -0.165221 5 Li pz - 124 -0.164194 7 Li px + 65 0.438747 5 Li s 123 0.421166 7 Li s + 69 0.398976 5 Li s 127 0.381284 7 Li s + 14 0.253877 1 Li s 102 -0.222897 6 Li s + 98 -0.186868 6 Li s 68 -0.170900 5 Li pz + 124 -0.163462 7 Li px 10 0.126402 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.561094D-01 - MO Center= -6.5D-01, 7.5D-01, -6.1D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.560930D-01 + MO Center= -7.9D-01, 7.4D-01, -5.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.436624 7 Li s 69 0.434268 5 Li s - 65 0.421443 5 Li s 123 -0.422957 7 Li s - 73 0.371352 5 Li s 131 -0.371887 7 Li s - 68 -0.176834 5 Li pz 124 0.177161 7 Li px - 33 0.160041 2 H s 53 -0.160069 4 H s + 127 -0.437201 7 Li s 123 -0.433050 7 Li s + 69 0.421282 5 Li s 65 0.416041 5 Li s + 73 0.369035 5 Li s 131 -0.370159 7 Li s + 124 0.182683 7 Li px 68 -0.176215 5 Li pz + 33 0.166741 2 H s 53 -0.162466 4 H s - Vector 10 Occ=0.000000D+00 E=-1.421524D-01 - MO Center= 1.4D+00, -1.3D+00, 1.3D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.424650D-01 + MO Center= 1.5D+00, -1.2D+00, 1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.671015 6 Li s 102 0.491863 6 Li s - 14 -0.260912 1 Li s 6 -0.253896 1 Li s - 94 0.251662 6 Li s 33 -0.168803 2 H s - 53 -0.168713 4 H s + 98 0.680456 6 Li s 102 0.457780 6 Li s + 94 0.267118 6 Li s 6 -0.240441 1 Li s + 53 -0.180055 4 H s 33 -0.178967 2 H s + 14 -0.172940 1 Li s 43 -0.146470 3 H s + 99 0.137401 6 Li px 101 0.133813 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.309091D-01 - MO Center= -5.3D-01, -2.4D+00, -5.3D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.304740D-01 + MO Center= -6.3D-01, -2.3D+00, -6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.850008 1 Li s 98 0.481170 6 Li s - 10 0.449548 1 Li s 33 -0.373548 2 H s - 53 -0.373858 4 H s 73 -0.299223 5 Li s - 131 -0.298618 7 Li s 6 0.240653 1 Li s - 12 -0.193195 1 Li py + 14 0.886746 1 Li s 10 0.452959 1 Li s + 98 0.440133 6 Li s 33 -0.361853 2 H s + 53 -0.363559 4 H s 73 -0.297176 5 Li s + 131 -0.298622 7 Li s 6 0.244062 1 Li s + 12 -0.200135 1 Li py 102 -0.185129 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.116269D-01 - MO Center= -2.3D-01, -7.2D-01, -2.3D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.117161D-01 + MO Center= -2.6D-01, -6.9D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.046058 1 Li s 102 -0.564985 6 Li s - 100 -0.291882 6 Li py 70 0.244271 5 Li px - 130 0.244564 7 Li pz 98 -0.221234 6 Li s - 73 -0.199812 5 Li s 71 -0.194621 5 Li py - 129 -0.194881 7 Li py 131 -0.194517 7 Li s + 14 1.089055 1 Li s 102 -0.529786 6 Li s + 100 -0.280427 6 Li py 70 0.254160 5 Li px + 130 0.252251 7 Li pz 73 -0.233595 5 Li s + 131 -0.227713 7 Li s 98 -0.218755 6 Li s + 71 -0.196000 5 Li py 129 -0.194014 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.075436D-01 - MO Center= -1.3D-01, -1.7D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.074350D-01 + MO Center= -1.3D-01, -1.5D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.041290 5 Li s 131 -1.040900 7 Li s - 33 0.498214 2 H s 53 -0.497323 4 H s - 128 -0.371006 7 Li px 72 0.367998 5 Li pz - 17 0.313172 1 Li pz 15 -0.307761 1 Li px - 69 0.296997 5 Li s 127 -0.297437 7 Li s + 73 1.126961 5 Li s 131 -1.130883 7 Li s + 33 0.500909 2 H s 53 -0.501862 4 H s + 72 0.366744 5 Li pz 128 -0.366780 7 Li px + 17 0.345003 1 Li pz 15 -0.338333 1 Li px + 69 0.296247 5 Li s 127 -0.296001 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.005616D-01 - MO Center= 5.8D-01, -1.3D-01, 5.5D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.004124D-01 + MO Center= 6.3D-01, -1.5D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.029379 6 Li s 14 -1.435554 1 Li s - 43 -1.008717 3 H s 150 0.934301 8 H s - 100 0.623212 6 Li py 10 0.417684 1 Li s - 104 0.355459 6 Li py 53 -0.336321 4 H s - 33 -0.328558 2 H s 103 -0.328356 6 Li px + 102 2.055549 6 Li s 14 -1.446936 1 Li s + 43 -1.013404 3 H s 150 0.935229 8 H s + 100 0.649572 6 Li py 10 0.387774 1 Li s + 104 0.342844 6 Li py 103 -0.330508 6 Li px + 105 -0.324168 6 Li pz 53 -0.314746 4 H s - Vector 15 Occ=0.000000D+00 E=-9.766829D-02 - MO Center= 8.3D-03, -1.0D+00, 2.2D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.757002D-02 + MO Center= -2.9D-02, -1.0D+00, 8.7D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.515766 2 H s 53 -0.510379 4 H s - 129 0.466132 7 Li py 71 -0.462220 5 Li py - 73 0.449693 5 Li s 131 -0.449953 7 Li s - 101 -0.369158 6 Li pz 99 0.366014 6 Li px - 130 -0.274792 7 Li pz 70 0.272070 5 Li px + 33 0.516208 2 H s 53 -0.507196 4 H s + 73 0.489223 5 Li s 131 -0.481664 7 Li s + 129 0.463104 7 Li py 71 -0.459485 5 Li py + 101 -0.369660 6 Li pz 99 0.367763 6 Li px + 130 -0.278904 7 Li pz 70 0.273546 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.916795D-02 - MO Center= -2.0D-01, 1.4D-02, -1.9D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.909709D-02 + MO Center= -2.1D-01, 9.8D-02, -1.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.365784 1 Li s 102 -1.310966 6 Li s - 129 -0.446363 7 Li py 71 -0.443738 5 Li py - 12 0.403557 1 Li py 150 -0.364355 8 H s - 10 -0.328657 1 Li s 100 0.322913 6 Li py - 103 0.319519 6 Li px 105 0.314245 6 Li pz + 102 -1.434510 6 Li s 14 1.414411 1 Li s + 12 0.433401 1 Li py 129 -0.432468 7 Li py + 71 -0.428620 5 Li py 150 -0.363077 8 H s + 103 0.340388 6 Li px 105 0.335274 6 Li pz + 98 0.328817 6 Li s 10 -0.305295 1 Li s - Vector 17 Occ=0.000000D+00 E=-7.335431D-02 - MO Center= 2.9D-01, 2.5D+00, 4.7D-01, r^2= 2.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.330171D-02 + MO Center= 4.8D-01, -9.9D-01, 4.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.658693 1 Li s 131 -3.854025 7 Li s - 73 -3.654272 5 Li s 102 -2.946574 6 Li s - 16 1.104687 1 Li py 150 -0.983370 8 H s - 134 0.886182 7 Li pz 74 0.806201 5 Li px - 15 0.723541 1 Li px 17 0.711635 1 Li pz + 73 1.190065 5 Li s 131 -1.103773 7 Li s + 53 -1.036761 4 H s 33 1.027229 2 H s + 99 0.829509 6 Li px 101 -0.831906 6 Li pz + 130 0.479184 7 Li pz 70 -0.467096 5 Li px + 134 0.412966 7 Li pz 76 0.405117 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.328259D-02 - MO Center= 5.6D-01, -9.6D-01, 3.1D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.303543D-02 + MO Center= 4.8D-01, 1.9D+00, 4.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.531427 5 Li s 33 1.070110 2 H s - 53 -0.970404 4 H s 14 -0.889608 1 Li s - 99 0.806513 6 Li px 101 -0.802800 6 Li pz - 131 -0.726836 7 Li s 70 -0.479560 5 Li px - 74 -0.478688 5 Li px 76 0.468647 5 Li pz + 14 8.243084 1 Li s 102 -3.848246 6 Li s + 73 -2.435297 5 Li s 131 -2.377620 7 Li s + 150 -1.444531 8 H s 16 1.116647 1 Li py + 69 0.830876 5 Li s 127 0.831928 7 Li s + 74 0.721849 5 Li px 134 0.706729 7 Li pz - Vector 19 Occ=0.000000D+00 E=-7.255868D-02 - MO Center= 2.9D-01, -3.1D-01, 3.4D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.255247D-02 + MO Center= 1.8D-01, 1.5D-01, 2.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.825898 6 Li s 131 2.708978 7 Li s - 73 2.650413 5 Li s 14 -1.679067 1 Li s - 150 -1.465630 8 H s 43 1.417553 3 H s - 98 -1.253396 6 Li s 10 -1.054933 1 Li s - 69 0.788903 5 Li s 127 0.787133 7 Li s + 14 5.402730 1 Li s 131 -3.779953 7 Li s + 73 -3.748683 5 Li s 10 1.358546 1 Li s + 43 -1.211603 3 H s 98 1.215556 6 Li s + 102 1.047447 6 Li s 150 0.968299 8 H s + 132 -0.804168 7 Li px 76 -0.797476 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.557576D-02 - MO Center= 4.4D-01, -9.0D-01, 4.1D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.520770D-02 + MO Center= 4.5D-01, -7.4D-01, 4.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.533782 6 Li s 73 -3.172456 5 Li s - 131 -3.169169 7 Li s 14 -2.647802 1 Li s - 43 -1.704833 3 H s 103 -1.348795 6 Li px - 150 1.348291 8 H s 105 -1.337056 6 Li pz - 98 1.101424 6 Li s 10 -1.068468 1 Li s + 102 9.877424 6 Li s 73 -3.520677 5 Li s + 131 -3.514241 7 Li s 14 -2.350248 1 Li s + 43 -1.785633 3 H s 150 1.421344 8 H s + 103 -1.404632 6 Li px 105 -1.397349 6 Li pz + 98 1.053186 6 Li s 33 -0.955671 2 H s - Vector 21 Occ=0.000000D+00 E=-6.264063D-02 - MO Center= -9.2D-01, -2.7D+00, -9.2D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.219765D-02 + MO Center= -9.1D-01, -2.8D+00, -9.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.864774 6 Li s 14 -1.851069 1 Li s - 10 1.624438 1 Li s 73 -0.984430 5 Li s - 98 -0.978344 6 Li s 131 -0.933125 7 Li s - 15 -0.842475 1 Li px 33 0.825408 2 H s - 53 0.823530 4 H s 17 -0.806517 1 Li pz + 102 2.865549 6 Li s 14 -2.504197 1 Li s + 10 1.721309 1 Li s 98 -0.982781 6 Li s + 15 -0.946509 1 Li px 17 -0.904240 1 Li pz + 33 0.876581 2 H s 53 0.877614 4 H s + 73 -0.693233 5 Li s 100 -0.651830 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.123486D-02 - MO Center= 5.8D-01, 1.5D-01, 6.0D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.122430D-02 + MO Center= 5.0D-01, 1.5D-01, 5.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.758582 7 Li s 73 2.665377 5 Li s - 103 -1.376257 6 Li px 105 1.374832 6 Li pz - 132 -1.144941 7 Li px 76 1.124807 5 Li pz - 101 1.041517 6 Li pz 99 -1.025442 6 Li px - 17 -0.926967 1 Li pz 15 0.892932 1 Li px + 131 -2.982273 7 Li s 73 2.842836 5 Li s + 103 -1.327423 6 Li px 105 1.322676 6 Li pz + 132 -1.179230 7 Li px 76 1.151530 5 Li pz + 101 1.026497 6 Li pz 99 -1.005591 6 Li px + 17 -0.848795 1 Li pz 13 -0.820016 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.443651D-02 - MO Center= 2.1D+00, -4.1D-01, 2.1D+00, r^2= 3.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.367129D-02 + MO Center= 2.2D+00, -4.1D-01, 2.1D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.736077 1 Li s 102 -8.489553 6 Li s - 73 -3.797330 5 Li s 131 -3.762955 7 Li s - 10 3.429720 1 Li s 103 2.103891 6 Li px - 105 2.066811 6 Li pz 15 1.971952 1 Li px - 17 1.943337 1 Li pz 98 -1.868929 6 Li s + 14 16.529222 1 Li s 102 -8.704222 6 Li s + 10 3.613613 1 Li s 73 -3.596662 5 Li s + 131 -3.563895 7 Li s 103 2.126127 6 Li px + 105 2.075731 6 Li pz 98 -2.039416 6 Li s + 15 1.897055 1 Li px 17 1.886163 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.254562D-02 - MO Center= -1.6D-01, 5.3D-01, -1.8D+00, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.230171D-02 + MO Center= -4.8D-01, 4.6D-01, -1.5D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.396556 6 Li s 73 -3.016111 5 Li s - 131 -2.986958 7 Li s 98 2.168954 6 Li s - 43 -1.195592 3 H s 105 -1.122206 6 Li pz - 15 -1.096349 1 Li px 74 1.022700 5 Li px - 134 1.013992 7 Li pz 76 -0.991288 5 Li pz + 102 6.153114 6 Li s 131 -2.927887 7 Li s + 73 -2.864159 5 Li s 98 2.263928 6 Li s + 43 -1.192277 3 H s 15 -1.066243 1 Li px + 105 -1.044489 6 Li pz 16 0.989277 1 Li py + 103 -0.989207 6 Li px 134 0.979377 7 Li pz - Vector 25 Occ=0.000000D+00 E=-5.243797D-02 - MO Center= -2.1D+00, 1.4D+00, -4.8D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.191230D-02 + MO Center= -1.9D+00, 1.4D+00, -8.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.984883 7 Li px 102 -0.910198 6 Li s - 17 0.872718 1 Li pz 128 0.764643 7 Li px - 76 -0.735682 5 Li pz 103 0.738378 6 Li px - 72 -0.683505 5 Li pz 53 0.652450 4 H s - 127 0.631990 7 Li s 131 0.633289 7 Li s + 17 0.846826 1 Li pz 132 0.826020 7 Li px + 128 0.761632 7 Li px 72 -0.702123 5 Li pz + 15 -0.677945 1 Li px 76 -0.666307 5 Li pz + 127 0.665418 7 Li s 53 0.651305 4 H s + 69 -0.582063 5 Li s 103 0.552884 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.766295D-02 - MO Center= -8.4D-01, -2.2D+00, -8.1D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.696264D-02 + MO Center= -1.0D+00, -1.9D+00, -9.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.239109 1 Li s 102 -4.551803 6 Li s - 15 1.668342 1 Li px 17 1.602311 1 Li pz - 10 1.417379 1 Li s 73 -1.355484 5 Li s - 131 -1.279609 7 Li s 16 1.012855 1 Li py - 33 -0.944267 2 H s 53 -0.935742 4 H s + 14 6.470831 1 Li s 102 -5.526380 6 Li s + 10 1.787565 1 Li s 15 1.589451 1 Li px + 17 1.514229 1 Li pz 33 -0.957328 2 H s + 53 -0.952344 4 H s 11 0.851018 1 Li px + 13 0.829969 1 Li pz 150 -0.779534 8 H s - Vector 27 Occ=0.000000D+00 E=-4.679056D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.639461D-02 + MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.003276 7 Li s 73 3.977892 5 Li s - 17 2.343252 1 Li pz 15 -2.259340 1 Li px - 76 0.595291 5 Li pz 132 -0.593709 7 Li px - 127 -0.497182 7 Li s 103 0.492010 6 Li px - 105 -0.491165 6 Li pz 69 0.479271 5 Li s + 131 -4.474294 7 Li s 73 4.441303 5 Li s + 17 2.530766 1 Li pz 15 -2.447946 1 Li px + 76 0.636149 5 Li pz 132 -0.631693 7 Li px + 127 -0.586025 7 Li s 69 0.565938 5 Li s + 103 0.492617 6 Li px 105 -0.490986 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.247547D-02 - MO Center= -1.9D-01, -1.0D+00, -2.0D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.132698D-02 + MO Center= 3.9D-02, -1.1D+00, 1.7D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.522699 6 Li s 131 -7.978501 7 Li s - 73 -7.920206 5 Li s 14 6.020035 1 Li s - 16 2.970903 1 Li py 104 2.299708 6 Li py - 10 -2.041189 1 Li s 103 -1.573237 6 Li px - 105 -1.531856 6 Li pz 76 -1.301024 5 Li pz + 102 8.514232 6 Li s 131 -7.076911 7 Li s + 73 -6.895824 5 Li s 14 6.062162 1 Li s + 16 2.862272 1 Li py 104 2.117043 6 Li py + 10 -2.091728 1 Li s 103 -1.346719 6 Li px + 105 -1.292899 6 Li pz 132 -1.113088 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.099831D-02 - MO Center= 4.7D-01, -1.6D+00, 4.4D-01, r^2= 7.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.011164D-02 + MO Center= 4.5D-01, -1.5D+00, 4.1D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.231549 5 Li s 131 -2.230205 7 Li s - 76 1.153542 5 Li pz 132 -1.137697 7 Li px - 75 0.923255 5 Li py 133 -0.923165 7 Li py - 103 -0.901360 6 Li px 105 0.904489 6 Li pz - 134 0.899521 7 Li pz 74 -0.890235 5 Li px + 131 -1.144933 7 Li s 15 1.138649 1 Li px + 17 -1.136687 1 Li pz 73 1.127875 5 Li s + 75 1.097861 5 Li py 133 -1.072657 7 Li py + 76 1.032379 5 Li pz 132 -1.028238 7 Li px + 105 0.856542 6 Li pz 103 -0.839869 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.955090D-02 - MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.854963D-02 + MO Center= -1.8D+00, -1.5D+00, -1.7D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.873366 1 Li s 73 -8.886260 5 Li s - 131 -8.838216 7 Li s 102 8.269597 6 Li s - 16 3.127956 1 Li py 76 -2.099970 5 Li pz - 132 -2.086489 7 Li px 15 1.494306 1 Li px - 17 1.472266 1 Li pz 98 1.452365 6 Li s + 14 11.564772 1 Li s 131 -9.475114 7 Li s + 73 -9.418596 5 Li s 102 7.811700 6 Li s + 16 3.408523 1 Li py 76 -2.165114 5 Li pz + 132 -2.151964 7 Li px 17 1.587549 1 Li pz + 15 1.557493 1 Li px 98 1.340373 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.440104D-02 - MO Center= -1.7D-01, -1.7D+00, -9.5D-02, r^2= 6.1D+01 + Vector 31 Occ=0.000000D+00 E=-3.417325D-02 + MO Center= -1.5D-01, -1.7D+00, -1.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.712416 7 Li s 73 25.883578 5 Li s - 17 8.355372 1 Li pz 15 -8.167916 1 Li px - 133 4.231280 7 Li py 75 -4.134442 5 Li py - 134 3.936019 7 Li pz 74 -3.752778 5 Li px - 127 -3.669142 7 Li s 69 3.640653 5 Li s + 73 25.561720 5 Li s 131 -25.613015 7 Li s + 17 8.177822 1 Li pz 15 -8.060546 1 Li px + 75 -4.004708 5 Li py 133 3.993489 7 Li py + 69 3.864539 5 Li s 127 -3.862090 7 Li s + 134 3.736836 7 Li pz 74 -3.673186 5 Li px - Vector 32 Occ=0.000000D+00 E=-3.415478D-02 - MO Center= 5.2D-01, -8.4D-01, 4.3D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.271315D-02 + MO Center= 5.3D-01, -8.4D-01, 5.3D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.533011 1 Li s 73 -21.534563 5 Li s - 131 -20.495486 7 Li s 102 11.283793 6 Li s - 76 -3.650704 5 Li pz 132 -3.505567 7 Li px - 74 3.330583 5 Li px 134 3.255370 7 Li pz - 75 3.223056 5 Li py 133 3.024893 7 Li py + 14 33.935843 1 Li s 73 -21.358485 5 Li s + 131 -21.258868 7 Li s 102 9.511911 6 Li s + 76 -3.660409 5 Li pz 132 -3.604669 7 Li px + 134 3.362099 7 Li pz 74 3.302103 5 Li px + 75 3.098821 5 Li py 133 3.051846 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.805117D-02 - MO Center= -8.0D-01, -8.0D-01, -8.1D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.749909D-02 + MO Center= -8.6D-01, -7.7D-01, -8.7D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.158111 1 Li s 102 -9.111596 6 Li s - 131 -4.350107 7 Li s 16 4.300181 1 Li py - 73 -4.253063 5 Li s 104 -3.224241 6 Li py - 74 2.841166 5 Li px 134 2.811983 7 Li pz - 132 1.811439 7 Li px 76 1.792939 5 Li pz + 14 19.635811 1 Li s 102 -10.306506 6 Li s + 131 -4.463176 7 Li s 73 -4.396523 5 Li s + 16 4.292033 1 Li py 104 -3.174155 6 Li py + 74 2.840124 5 Li px 134 2.791098 7 Li pz + 132 1.764902 7 Li px 76 1.746542 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.633536D-02 - MO Center= 6.0D-01, -7.4D-01, 5.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.549110D-02 + MO Center= 5.0D-01, -7.2D-01, 5.2D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.221816 6 Li pz 103 4.127950 6 Li px - 74 -3.374419 5 Li px 134 3.366644 7 Li pz - 15 -2.901475 1 Li px 17 2.906609 1 Li pz - 73 2.040954 5 Li s 131 -1.991684 7 Li s - 101 1.196369 6 Li pz 99 -1.180081 6 Li px + 105 -4.325327 6 Li pz 103 4.232727 6 Li px + 74 -3.077087 5 Li px 134 3.088531 7 Li pz + 15 -2.484850 1 Li px 17 2.490935 1 Li pz + 132 1.291568 7 Li px 76 -1.216654 5 Li pz + 101 1.064432 6 Li pz 99 -1.049038 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.494202D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.357286D-02 + MO Center= 1.5D+00, -1.7D+00, 1.5D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.810105 1 Li s 102 -44.722997 6 Li s - 103 8.294086 6 Li px 105 8.123518 6 Li pz - 15 7.791064 1 Li px 17 7.707966 1 Li pz - 10 -3.565549 1 Li s 73 -3.542521 5 Li s - 131 -3.443255 7 Li s 16 1.834918 1 Li py + 14 51.733564 1 Li s 102 -46.469721 6 Li s + 103 8.639335 6 Li px 105 8.439457 6 Li pz + 15 7.937835 1 Li px 17 7.807985 1 Li pz + 10 -3.139912 1 Li s 73 -2.749630 5 Li s + 131 -2.438714 7 Li s 98 1.697944 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.321075D-02 - MO Center= -1.3D+00, 1.1D+00, -1.3D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.196626D-02 + MO Center= -1.3D+00, 9.7D-01, -1.3D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.308144 5 Li s 131 -17.231449 7 Li s - 76 5.118474 5 Li pz 132 -5.087838 7 Li px - 105 3.079169 6 Li pz 103 -2.925439 6 Li px - 33 -2.416478 2 H s 53 2.381602 4 H s - 75 -2.341979 5 Li py 133 2.305990 7 Li py + 73 16.670827 5 Li s 131 -16.604308 7 Li s + 76 5.052132 5 Li pz 132 -5.010999 7 Li px + 105 2.792214 6 Li pz 103 -2.577733 6 Li px + 33 -2.388305 2 H s 53 2.330730 4 H s + 134 2.250644 7 Li pz 74 -2.174752 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.050574D-02 - MO Center= -1.2D+00, -2.8D-01, -1.2D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.935208D-02 + MO Center= -1.0D+00, -2.3D-01, -1.1D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.121305 1 Li s 102 -13.900381 6 Li s - 10 4.932338 1 Li s 15 4.386866 1 Li px - 17 4.294770 1 Li pz 127 -4.258695 7 Li s - 69 -4.233761 5 Li s 73 -3.533229 5 Li s - 131 -3.418433 7 Li s 12 2.622014 1 Li py + 14 22.436854 1 Li s 102 -13.925964 6 Li s + 10 5.804342 1 Li s 17 4.483271 1 Li pz + 131 -4.425082 7 Li s 69 -4.392243 5 Li s + 15 4.296201 1 Li px 127 -4.285414 7 Li s + 73 -3.855246 5 Li s 12 2.760206 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.969906D-02 - MO Center= -2.9D-01, 7.8D-01, -3.0D-01, r^2= 7.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.858382D-02 + MO Center= -3.6D-01, 1.0D+00, -2.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.839345 5 Li s 131 -19.928802 7 Li s - 17 8.770207 1 Li pz 15 -8.602272 1 Li px - 69 -4.308432 5 Li s 127 4.287651 7 Li s - 75 -3.942271 5 Li py 133 3.918953 7 Li py - 134 3.895733 7 Li pz 74 -3.847483 5 Li px + 131 -22.216907 7 Li s 73 22.077572 5 Li s + 17 9.447578 1 Li pz 15 -9.357113 1 Li px + 75 -4.288997 5 Li py 133 4.279063 7 Li py + 127 4.201134 7 Li s 134 4.195135 7 Li pz + 69 -4.071509 5 Li s 74 -4.089244 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.834849D-02 - MO Center= -1.1D-01, 8.9D-02, -9.3D-02, r^2= 6.6D+01 + Vector 39 Occ=0.000000D+00 E=-1.730899D-02 + MO Center= -3.6D-01, 2.5D-01, -3.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.555763 1 Li s 73 -15.063538 5 Li s - 131 -15.113779 7 Li s 98 -5.774047 6 Li s - 102 4.913829 6 Li s 16 4.554981 1 Li py - 33 4.087529 2 H s 53 4.091693 4 H s - 134 2.958370 7 Li pz 74 2.917540 5 Li px + 14 29.606231 1 Li s 73 -15.128867 5 Li s + 131 -15.082916 7 Li s 98 -5.572873 6 Li s + 16 4.728798 1 Li py 33 4.015478 2 H s + 53 4.021882 4 H s 15 2.958682 1 Li px + 74 2.954211 5 Li px 134 2.962126 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.497062D-02 - MO Center= 3.2D-01, -1.0D+00, 3.1D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.431940D-02 + MO Center= 2.4D-01, -1.2D+00, 2.3D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.174024 1 Li s 102 -27.967274 6 Li s - 131 -8.939508 7 Li s 73 -8.878055 5 Li s - 10 8.436185 1 Li s 98 -6.328819 6 Li s - 16 4.493264 1 Li py 15 4.291770 1 Li px - 17 4.259792 1 Li pz 103 4.247609 6 Li px + 14 43.398822 1 Li s 102 -25.546307 6 Li s + 73 -9.264598 5 Li s 131 -9.204724 7 Li s + 10 8.158737 1 Li s 98 -6.260981 6 Li s + 16 4.855087 1 Li py 103 3.845378 6 Li px + 105 3.775209 6 Li pz 15 3.593753 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.445396D-03 - MO Center= -6.8D-01, 1.5D-01, -6.7D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.639689D-03 + MO Center= -7.2D-01, 1.2D-01, -7.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.914743 6 Li s 14 -15.690658 1 Li s - 73 -8.099916 5 Li s 131 -8.008391 7 Li s - 98 5.420780 6 Li s 103 -4.639230 6 Li px - 105 -4.571242 6 Li pz 15 -3.574718 1 Li px - 17 -3.536573 1 Li pz 43 3.275104 3 H s + 102 31.753621 6 Li s 14 -15.007929 1 Li s + 73 -8.820214 5 Li s 131 -8.746462 7 Li s + 98 5.497143 6 Li s 103 -4.813641 6 Li px + 105 -4.750463 6 Li pz 15 -3.555731 1 Li px + 17 -3.502385 1 Li pz 43 3.391504 3 H s - Vector 42 Occ=0.000000D+00 E= 3.589028D-04 - MO Center= -3.7D-01, 1.5D-01, -3.7D-01, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 8.548762D-04 + MO Center= -3.4D-01, 1.3D-02, -3.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.150820 1 Li s 73 -11.224214 5 Li s - 131 -11.145973 7 Li s 10 6.449908 1 Li s - 69 -3.984357 5 Li s 127 -3.984942 7 Li s - 16 3.290651 1 Li py 134 2.193210 7 Li pz - 74 2.176029 5 Li px 11 2.083119 1 Li px + 14 22.022580 1 Li s 73 -10.971329 5 Li s + 131 -10.763571 7 Li s 10 6.580950 1 Li s + 69 -3.900221 5 Li s 127 -3.907867 7 Li s + 16 3.345489 1 Li py 74 2.088413 5 Li px + 134 2.086006 7 Li pz 11 2.062472 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.835491D-03 - MO Center= -6.5D-01, -1.7D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.384597D-03 + MO Center= -6.2D-01, -1.8D+00, -6.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.967334 7 Li s 73 11.815386 5 Li s - 17 5.141214 1 Li pz 15 -5.034354 1 Li px - 134 1.579131 7 Li pz 74 -1.529185 5 Li px - 53 1.435742 4 H s 33 -1.428522 2 H s - 75 -1.431016 5 Li py 133 1.434657 7 Li py + 131 -12.644466 7 Li s 73 12.223983 5 Li s + 17 5.508980 1 Li pz 15 -5.347701 1 Li px + 134 1.648120 7 Li pz 74 -1.545317 5 Li px + 133 1.540340 7 Li py 75 -1.514687 5 Li py + 53 1.453825 4 H s 33 -1.424479 2 H s - Vector 44 Occ=0.000000D+00 E= 5.908981D-03 - MO Center= -7.3D-01, 7.3D-01, -7.3D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 6.560623D-03 + MO Center= -7.3D-01, 7.1D-01, -7.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.168772 1 Li s 102 -9.893821 6 Li s - 73 -8.135852 5 Li s 131 -8.176516 7 Li s - 10 4.605519 1 Li s 69 -4.238443 5 Li s - 127 -4.246623 7 Li s 15 3.677472 1 Li px - 17 3.638762 1 Li pz 98 -3.346977 6 Li s + 14 29.012290 1 Li s 102 -10.119911 6 Li s + 131 -8.538165 7 Li s 73 -8.226480 5 Li s + 10 5.615890 1 Li s 69 -4.737163 5 Li s + 127 -4.725313 7 Li s 98 -3.849683 6 Li s + 15 3.571947 1 Li px 17 3.582421 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.748206D-03 - MO Center= -5.0D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 7.458961D-03 + MO Center= -5.4D-01, -1.2D+00, -5.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.001343 5 Li s 131 -12.917295 7 Li s - 33 -5.033505 2 H s 53 5.019302 4 H s - 17 3.500317 1 Li pz 15 -3.456510 1 Li px - 75 -2.247613 5 Li py 133 2.227909 7 Li py - 134 1.519065 7 Li pz 74 -1.503124 5 Li px + 73 13.319870 5 Li s 131 -13.247128 7 Li s + 33 -4.963618 2 H s 53 4.938930 4 H s + 17 3.702454 1 Li pz 15 -3.650849 1 Li px + 75 -2.306735 5 Li py 133 2.294098 7 Li py + 134 1.532316 7 Li pz 74 -1.517540 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.248802D-03 - MO Center= 3.5D-02, -1.3D-01, 1.8D-02, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.520581D-03 + MO Center= 4.3D-02, -1.1D-01, 2.4D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.505908 1 Li s 73 -11.041908 5 Li s - 131 -10.758893 7 Li s 10 -5.343106 1 Li s - 69 3.369297 5 Li s 127 3.336330 7 Li s - 102 3.198646 6 Li s 76 -2.620798 5 Li pz - 98 2.627045 6 Li s 132 -2.557901 7 Li px + 14 21.374464 1 Li s 73 -11.993858 5 Li s + 131 -11.525514 7 Li s 10 -4.755240 1 Li s + 69 3.026128 5 Li s 127 2.981747 7 Li s + 76 -2.795432 5 Li pz 132 -2.711426 7 Li px + 75 2.181670 5 Li py 98 2.126880 6 Li s - Vector 47 Occ=0.000000D+00 E= 1.348542D-02 - MO Center= -4.9D-01, 2.7D-01, -5.1D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.403431D-02 + MO Center= -4.9D-01, 2.0D-01, -5.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.817655 7 Li s 73 10.552941 5 Li s - 127 2.425072 7 Li s 69 -2.380625 5 Li s - 132 -2.194117 7 Li px 33 -2.176378 2 H s - 53 2.184420 4 H s 76 2.165611 5 Li pz - 134 2.175278 7 Li pz 74 -2.113058 5 Li px + 131 -10.423111 7 Li s 73 10.034282 5 Li s + 127 2.312893 7 Li s 53 2.288115 4 H s + 69 -2.281759 5 Li s 33 -2.248124 2 H s + 132 -2.178887 7 Li px 76 2.125469 5 Li pz + 134 2.092328 7 Li pz 74 -2.021310 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.832980D-02 - MO Center= 4.2D-01, -1.3D+00, 4.1D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.865404D-02 + MO Center= 4.0D-01, -1.2D+00, 4.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.834425 6 Li s 73 -10.091066 5 Li s - 131 -10.129386 7 Li s 98 -8.711579 6 Li s - 103 -2.940765 6 Li px 105 -2.878232 6 Li pz - 33 2.795245 2 H s 53 2.776739 4 H s - 76 -2.593276 5 Li pz 132 -2.595141 7 Li px + 102 20.064873 6 Li s 131 -10.132675 7 Li s + 73 -9.971989 5 Li s 98 -8.924495 6 Li s + 103 -2.921450 6 Li px 105 -2.859361 6 Li pz + 33 2.810437 2 H s 53 2.774467 4 H s + 76 -2.567564 5 Li pz 132 -2.578196 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.308458D-02 - MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.343827D-02 + MO Center= -7.8D-01, -1.1D+00, -8.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.170937 6 Li s 73 -9.537468 5 Li s - 131 -9.494636 7 Li s 98 -8.777115 6 Li s - 14 5.131488 1 Li s 10 4.695386 1 Li s - 103 -2.586079 6 Li px 105 -2.538010 6 Li pz - 33 2.491453 2 H s 53 2.476687 4 H s + 102 14.947999 6 Li s 73 -8.571957 5 Li s + 98 -8.407572 6 Li s 131 -8.270826 7 Li s + 10 4.723950 1 Li s 103 -2.728937 6 Li px + 105 -2.693537 6 Li pz 53 2.323471 4 H s + 33 2.277511 2 H s 11 2.132244 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.623752D-02 - MO Center= -4.6D-01, -5.4D-01, -4.4D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.616158D-02 + MO Center= -5.4D-01, -4.9D-01, -4.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.175093 5 Li s 131 -27.270281 7 Li s - 17 7.433456 1 Li pz 15 -7.302297 1 Li px - 134 4.112093 7 Li pz 74 -4.023716 5 Li px - 75 -3.902094 5 Li py 133 3.877651 7 Li py - 76 3.374725 5 Li pz 69 -3.356397 5 Li s + 131 -27.636259 7 Li s 73 27.485188 5 Li s + 17 7.660191 1 Li pz 15 -7.577634 1 Li px + 134 4.113112 7 Li pz 74 -4.012127 5 Li px + 75 -3.904133 5 Li py 133 3.897312 7 Li py + 76 3.479220 5 Li pz 132 -3.449086 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.988974D-02 - MO Center= 1.5D-01, -4.8D-01, 1.5D-01, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 2.952963D-02 + MO Center= 1.2D-01, -4.7D-01, 1.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.675002 5 Li s 131 -7.572486 7 Li s - 105 2.908619 6 Li pz 69 -2.878397 5 Li s - 103 -2.890388 6 Li px 127 2.878474 7 Li s - 76 2.210111 5 Li pz 132 -2.211933 7 Li px - 101 -1.896909 6 Li pz 99 1.843214 6 Li px + 73 8.374267 5 Li s 131 -8.291867 7 Li s + 105 2.969195 6 Li pz 103 -2.921537 6 Li px + 69 -2.894039 5 Li s 127 2.874120 7 Li s + 76 2.309466 5 Li pz 132 -2.310638 7 Li px + 101 -1.877728 6 Li pz 99 1.819744 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.130620D-02 - MO Center= -1.6D-01, -1.3D+00, -1.7D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.132843D-02 + MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.710419 1 Li s 102 -17.491243 6 Li s - 73 -9.772353 5 Li s 131 -9.714244 7 Li s - 33 4.381900 2 H s 53 4.390122 4 H s - 15 4.153797 1 Li px 17 4.078180 1 Li pz - 103 3.043196 6 Li px 105 3.013181 6 Li pz + 14 38.313797 1 Li s 102 -17.447797 6 Li s + 73 -10.105847 5 Li s 131 -10.040888 7 Li s + 33 4.600615 2 H s 53 4.586384 4 H s + 15 3.988483 1 Li px 17 3.925981 1 Li pz + 103 3.011068 6 Li px 105 2.966789 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.693860D-02 - MO Center= 1.5D-01, -5.2D-01, 1.5D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.665631D-02 + MO Center= 1.4D-01, -4.9D-01, 1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.950055 6 Li s 69 -4.789324 5 Li s - 127 -4.793669 7 Li s 14 -4.233443 1 Li s - 100 2.736684 6 Li py 73 2.612881 5 Li s - 131 2.596075 7 Li s 72 -2.317185 5 Li pz - 128 -2.309161 7 Li px 10 2.244854 1 Li s + 98 6.419766 6 Li s 69 -4.672058 5 Li s + 127 -4.686792 7 Li s 14 -3.219736 1 Li s + 100 2.734680 6 Li py 131 2.410103 7 Li s + 73 2.394482 5 Li s 72 -2.268258 5 Li pz + 128 -2.267375 7 Li px 43 2.174418 3 H s - Vector 54 Occ=0.000000D+00 E= 4.694047D-02 - MO Center= -9.7D-01, -1.4D+00, -9.6D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.734813D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.093855 1 Li s 10 -14.934163 1 Li s - 73 -12.330175 5 Li s 131 -12.310252 7 Li s - 102 -7.128602 6 Li s 98 5.537476 6 Li s - 16 3.868624 1 Li py 69 3.518914 5 Li s - 127 3.532021 7 Li s 15 3.278146 1 Li px + 14 35.962141 1 Li s 10 -15.359067 1 Li s + 73 -13.249136 5 Li s 131 -13.223654 7 Li s + 102 -8.108041 6 Li s 98 5.369075 6 Li s + 16 4.176807 1 Li py 69 3.673036 5 Li s + 127 3.682977 7 Li s 15 3.422826 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.908310D-02 - MO Center= -9.3D-01, -5.8D-01, -9.1D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.990735D-02 + MO Center= -8.5D-01, -5.6D-01, -8.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.351425 6 Li s 14 -8.158891 1 Li s - 98 -3.722057 6 Li s 127 3.496353 7 Li s - 69 3.472135 5 Li s 12 -2.820371 1 Li py - 15 -2.399807 1 Li px 17 -2.353380 1 Li pz - 10 -2.319856 1 Li s 103 -2.049298 6 Li px + 102 12.691201 6 Li s 14 -8.561744 1 Li s + 98 -3.781992 6 Li s 127 3.257097 7 Li s + 69 3.216299 5 Li s 12 -2.793009 1 Li py + 15 -2.546317 1 Li px 17 -2.484900 1 Li pz + 10 -2.279939 1 Li s 103 -2.258048 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.770073D-02 - MO Center= 2.2D-01, -2.1D-01, 2.1D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.738819D-02 + MO Center= 1.7D-01, -1.5D-01, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.554541 5 Li s 131 -9.566558 7 Li s - 69 -4.916110 5 Li s 127 4.904944 7 Li s - 33 -4.759656 2 H s 53 4.748899 4 H s - 17 2.586050 1 Li pz 15 -2.517778 1 Li px - 134 2.032021 7 Li pz 74 -1.997894 5 Li px + 131 -10.157074 7 Li s 73 10.086335 5 Li s + 69 -5.063679 5 Li s 127 5.049272 7 Li s + 33 -4.667249 2 H s 53 4.583204 4 H s + 17 2.857613 1 Li pz 15 -2.719009 1 Li px + 134 2.085662 7 Li pz 74 -2.036429 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.938650D-02 - MO Center= -3.7D-01, -6.0D-01, -3.6D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 7.029408D-02 + MO Center= -5.5D-02, 1.0D+00, -5.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.797692 2 H s 53 7.791841 4 H s - 10 -4.755200 1 Li s 98 -3.164147 6 Li s - 43 -2.139596 3 H s 150 2.029261 8 H s - 14 -1.739787 1 Li s 13 -1.544073 1 Li pz - 11 -1.499839 1 Li px 12 -1.276373 1 Li py + 102 13.666167 6 Li s 14 -11.476307 1 Li s + 33 -5.846911 2 H s 53 -5.858618 4 H s + 43 4.627803 3 H s 150 -4.398303 8 H s + 98 4.143617 6 Li s 10 3.238041 1 Li s + 42 -2.128035 3 H s 149 1.941372 8 H s - Vector 58 Occ=0.000000D+00 E= 7.005598D-02 - MO Center= 1.6D-01, 1.7D+00, 1.6D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.104782D-02 + MO Center= -1.6D-01, -9.1D-03, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.824347 6 Li s 14 24.904906 1 Li s - 43 -5.123180 3 H s 150 4.833842 8 H s - 103 4.025076 6 Li px 105 3.965853 6 Li pz - 15 3.080545 1 Li px 17 3.064347 1 Li pz - 149 -2.326599 8 H s 42 2.299815 3 H s + 14 21.388774 1 Li s 102 -21.379906 6 Li s + 53 -5.631091 4 H s 33 -5.513592 2 H s + 10 3.619104 1 Li s 103 3.478789 6 Li px + 105 3.411404 6 Li pz 43 -3.238836 3 H s + 150 3.033127 8 H s 15 2.390229 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.117622D-02 - MO Center= -6.5D-01, -1.4D+00, -6.7D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.264963D-02 + MO Center= -6.3D-01, -1.4D+00, -6.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.508804 5 Li s 127 -3.514612 7 Li s - 13 3.124923 1 Li pz 11 -3.095223 1 Li px - 17 -1.857954 1 Li pz 15 1.848383 1 Li px - 70 -1.572570 5 Li px 130 1.560415 7 Li pz - 73 -1.447506 5 Li s 131 1.453069 7 Li s + 69 3.451159 5 Li s 127 -3.416523 7 Li s + 13 3.207250 1 Li pz 11 -3.118876 1 Li px + 15 1.900482 1 Li px 17 -1.902639 1 Li pz + 73 -1.544702 5 Li s 130 1.546858 7 Li pz + 131 1.547730 7 Li s 70 -1.517869 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.719749D-02 - MO Center= 2.6D-01, -7.5D-01, 2.6D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.716977D-02 + MO Center= 2.2D-01, -7.4D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.063227 1 Li s 98 -7.302617 6 Li s - 10 5.513146 1 Li s 73 -4.285669 5 Li s - 131 -4.276326 7 Li s 33 3.977470 2 H s - 53 3.956425 4 H s 127 -3.378308 7 Li s - 69 -3.356239 5 Li s 99 2.208717 6 Li px + 14 11.835283 1 Li s 98 -7.176098 6 Li s + 10 5.923204 1 Li s 73 -4.666809 5 Li s + 131 -4.619422 7 Li s 33 3.635820 2 H s + 53 3.591375 4 H s 127 -3.504524 7 Li s + 69 -3.451755 5 Li s 99 2.166453 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.192928D-01 - MO Center= -2.1D-01, -3.8D-01, -2.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.207389D-01 + MO Center= -2.1D-01, -4.0D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.024840 6 Li s 14 1.895494 1 Li s - 73 -1.735160 5 Li s 131 -1.743148 7 Li s - 10 1.572526 1 Li s 102 1.547223 6 Li s - 94 0.836073 6 Li s 85 0.804038 5 Li dxz - 143 0.807822 7 Li dxz 99 0.773630 6 Li px + 98 2.172564 6 Li s 10 -1.754010 1 Li s + 14 -1.654708 1 Li s 73 1.601732 5 Li s + 131 1.586545 7 Li s 102 -1.504888 6 Li s + 99 -0.822172 6 Li px 101 -0.802136 6 Li pz + 85 -0.796919 5 Li dxz 94 -0.795320 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.222902D-01 - MO Center= -5.0D-01, -6.4D-02, -4.9D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.227769D-01 + MO Center= -5.3D-01, -5.3D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.874114 4 H s 33 0.861215 2 H s - 52 0.726062 4 H s 32 -0.720738 2 H s - 83 0.535095 5 Li dxx 146 -0.527157 7 Li dzz - 142 0.504855 7 Li dxy 87 -0.493495 5 Li dyz - 13 -0.426385 1 Li pz 11 0.416374 1 Li px + 53 -0.883465 4 H s 33 0.854264 2 H s + 52 0.721497 4 H s 32 -0.694104 2 H s + 83 0.542831 5 Li dxx 146 -0.539544 7 Li dzz + 87 -0.498927 5 Li dyz 142 0.497237 7 Li dxy + 13 -0.442322 1 Li pz 11 0.393021 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.279508D-01 - MO Center= -4.0D-01, -5.0D-01, -4.1D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.286769D-01 + MO Center= -4.4D-01, -5.0D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.257561 1 Li s 98 -3.933512 6 Li s - 69 -2.751541 5 Li s 127 -2.754144 7 Li s - 14 2.553156 1 Li s 33 1.773722 2 H s - 53 1.748957 4 H s 12 1.320438 1 Li py - 11 1.288483 1 Li px 13 1.272370 1 Li pz + 10 6.356415 1 Li s 98 -3.876787 6 Li s + 14 2.834145 1 Li s 69 -2.748229 5 Li s + 127 -2.760074 7 Li s 33 1.675316 2 H s + 53 1.638596 4 H s 12 1.381151 1 Li py + 11 1.270216 1 Li px 13 1.253276 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.343764D-01 - MO Center= 3.3D-02, -7.3D-01, 2.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.331288D-01 + MO Center= 1.9D-02, -7.1D-01, 9.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.584581 2 H s 53 -3.580558 4 H s - 13 -0.975131 1 Li pz 11 0.954126 1 Li px - 32 -0.679154 2 H s 52 0.682416 4 H s - 116 0.571319 6 Li dyz 113 -0.560834 6 Li dxy - 144 -0.556804 7 Li dyy 86 0.552914 5 Li dyy + 33 3.615509 2 H s 53 -3.617737 4 H s + 13 -1.030558 1 Li pz 11 1.018763 1 Li px + 32 -0.760087 2 H s 52 0.760918 4 H s + 116 0.567775 6 Li dyz 113 -0.556749 6 Li dxy + 86 0.548318 5 Li dyy 144 -0.550266 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.641154D-01 - MO Center= -1.4D-01, -6.7D-01, -1.7D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.639349D-01 + MO Center= -1.5D-01, -6.5D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.971213 1 Li s 102 2.277755 6 Li s - 53 2.022893 4 H s 33 1.934735 2 H s - 131 -1.941662 7 Li s 73 -1.826797 5 Li s - 69 -1.719967 5 Li s 127 -1.705473 7 Li s - 14 1.628483 1 Li s 98 -1.495147 6 Li s + 10 4.370168 1 Li s 102 2.085233 6 Li s + 131 -2.040364 7 Li s 14 1.985096 1 Li s + 53 1.982382 4 H s 73 -1.865461 5 Li s + 33 1.834757 2 H s 69 -1.816363 5 Li s + 127 -1.797237 7 Li s 98 -1.670893 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.660465D-01 - MO Center= -3.8D-01, -3.4D-01, -3.3D-01, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 1.660033D-01 + MO Center= -3.5D-01, -3.8D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.514850 5 Li s 131 2.420039 7 Li s - 33 2.368795 2 H s 53 -2.281121 4 H s - 17 -0.903575 1 Li pz 15 0.889312 1 Li px - 144 -0.730520 7 Li dyy 86 0.705957 5 Li dyy - 85 0.686871 5 Li dxz 143 -0.672398 7 Li dxz + 73 2.516007 5 Li s 131 -2.388333 7 Li s + 33 -2.220568 2 H s 53 2.110407 4 H s + 17 0.913279 1 Li pz 15 -0.895604 1 Li px + 144 0.705021 7 Li dyy 86 -0.670519 5 Li dyy + 87 0.670781 5 Li dyz 142 -0.666365 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.696529D-01 - MO Center= -1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.694654D-01 + MO Center= -2.4D-01, -4.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.857015 5 Li dxy 145 -0.850758 7 Li dyz - 143 -0.723166 7 Li dxz 85 0.718958 5 Li dxz - 116 0.647503 6 Li dyz 113 -0.639423 6 Li dxy - 52 0.626026 4 H s 32 -0.621627 2 H s - 142 -0.545224 7 Li dxy 87 0.536737 5 Li dyz + 145 -0.855366 7 Li dyz 84 0.849784 5 Li dxy + 143 -0.759942 7 Li dxz 85 0.755876 5 Li dxz + 131 0.659647 7 Li s 73 -0.639223 5 Li s + 116 0.639011 6 Li dyz 113 -0.628569 6 Li dxy + 52 0.602733 4 H s 32 -0.597736 2 H s - Vector 68 Occ=0.000000D+00 E= 2.018780D-01 - MO Center= -1.2D-01, -5.1D-01, -1.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.022846D-01 + MO Center= -1.1D-01, -5.0D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.639688 1 Li s 14 2.211672 1 Li s - 131 -1.290490 7 Li s 73 -1.267254 5 Li s - 98 -1.198140 6 Li s 87 -0.940684 5 Li dyz - 142 -0.942578 7 Li dxy 11 0.812478 1 Li px - 13 0.802652 1 Li pz 99 0.608868 6 Li px + 10 2.794339 1 Li s 14 1.949913 1 Li s + 131 -1.391570 7 Li s 73 -1.347371 5 Li s + 98 -1.250723 6 Li s 87 -1.003473 5 Li dyz + 142 -0.994496 7 Li dxy 11 0.801704 1 Li px + 13 0.793747 1 Li pz 12 0.625274 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.034918D-01 - MO Center= -3.2D-01, -8.3D-01, -3.2D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.041127D-01 + MO Center= -3.7D-01, -8.4D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.535528 2 H s 53 -2.514300 4 H s - 84 -1.033524 5 Li dxy 145 1.037767 7 Li dyz - 9 -1.014352 1 Li pz 73 -1.015227 5 Li s - 7 0.992209 1 Li px 131 0.994312 7 Li s - 69 -0.858212 5 Li s 127 0.830244 7 Li s + 33 2.574474 2 H s 53 -2.534777 4 H s + 73 -1.157709 5 Li s 9 -1.091755 1 Li pz + 131 1.094193 7 Li s 7 1.074950 1 Li px + 84 -1.063405 5 Li dxy 145 1.065511 7 Li dyz + 69 -0.899051 5 Li s 17 -0.866660 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.102345D-01 - MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.094531D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.436300 1 Li s 53 2.535473 4 H s - 33 2.510326 2 H s 14 2.404526 1 Li s - 69 -2.372236 5 Li s 127 -2.379729 7 Li s - 98 -1.687521 6 Li s 131 -1.507674 7 Li s - 73 -1.491273 5 Li s 114 1.405822 6 Li dxz + 10 3.310582 1 Li s 14 2.703834 1 Li s + 53 2.574489 4 H s 33 2.475382 2 H s + 127 -2.373375 7 Li s 69 -2.351808 5 Li s + 98 -1.706194 6 Li s 131 -1.579547 7 Li s + 73 -1.517742 5 Li s 114 1.431169 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.239270D-01 - MO Center= -6.5D-02, -1.0D+00, -7.4D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.237556D-01 + MO Center= -4.9D-02, -1.0D+00, -5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.314677 6 Li s 102 -3.888724 6 Li s - 10 2.352029 1 Li s 69 -2.309867 5 Li s - 127 -2.298598 7 Li s 73 1.435045 5 Li s - 131 1.421451 7 Li s 33 -1.087441 2 H s - 53 -1.061589 4 H s 14 1.016666 1 Li s + 98 4.443160 6 Li s 102 -3.636178 6 Li s + 10 2.615312 1 Li s 69 -2.403808 5 Li s + 127 -2.402703 7 Li s 73 1.277503 5 Li s + 131 1.279377 7 Li s 33 -1.178701 2 H s + 53 -1.175864 4 H s 72 -1.075700 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.361572D-01 - MO Center= -8.9D-01, -1.3D+00, -8.9D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.392933D-01 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.744844 2 H s 52 -1.742533 4 H s - 33 1.634028 2 H s 53 -1.623606 4 H s - 73 -1.373535 5 Li s 131 1.380041 7 Li s - 24 1.334686 1 Li dxx 29 -1.330770 1 Li dzz - 127 -0.878313 7 Li s 69 0.847070 5 Li s + 32 1.789154 2 H s 52 -1.745517 4 H s + 33 1.483528 2 H s 24 1.376959 1 Li dxx + 29 -1.375242 1 Li dzz 53 -1.382061 4 H s + 73 -1.376356 5 Li s 131 1.346271 7 Li s + 127 -0.915638 7 Li s 69 0.897258 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.430537D-01 - MO Center= 3.0D-02, -1.1D+00, 2.3D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.439389D-01 + MO Center= -2.6D-02, -1.1D+00, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.777965 1 Li s 98 -5.351294 6 Li s - 33 4.065735 2 H s 53 4.058100 4 H s - 73 -2.131941 5 Li s 131 -2.137066 7 Li s - 102 -2.098622 6 Li s 10 -1.672618 1 Li s - 32 1.603620 2 H s 52 1.602376 4 H s + 14 7.172426 1 Li s 98 -5.098313 6 Li s + 53 3.877001 4 H s 33 3.843135 2 H s + 102 -2.697998 6 Li s 131 -2.080641 7 Li s + 73 -2.015281 5 Li s 6 -1.629868 1 Li s + 52 1.504023 4 H s 114 1.476483 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.594847D-01 - MO Center= 2.4D-01, -7.4D-01, 2.4D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.579340D-01 + MO Center= 1.9D-01, -7.0D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.693822 5 Li s 127 -2.703753 7 Li s - 131 1.988913 7 Li s 73 -1.971383 5 Li s - 53 -1.824684 4 H s 33 1.810418 2 H s - 87 -1.249673 5 Li dyz 142 1.241675 7 Li dxy - 116 1.139183 6 Li dyz 52 -1.125658 4 H s + 127 -2.602466 7 Li s 69 2.587874 5 Li s + 73 -1.867298 5 Li s 131 1.861932 7 Li s + 33 1.734418 2 H s 53 -1.703052 4 H s + 87 -1.179714 5 Li dyz 142 1.179673 7 Li dxy + 116 1.115739 6 Li dyz 113 -1.098973 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.763120D-01 - MO Center= -3.6D-01, -9.8D-01, -3.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.777797D-01 + MO Center= -1.4D-01, -9.6D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.182201 1 Li s 10 -4.266979 1 Li s - 32 3.220333 2 H s 52 3.212384 4 H s - 73 -2.939757 5 Li s 131 -2.928579 7 Li s - 33 2.385690 2 H s 53 2.383458 4 H s - 98 1.710730 6 Li s 94 -1.657712 6 Li s + 10 4.852585 1 Li s 14 -3.666483 1 Li s + 52 -3.605385 4 H s 32 -3.575684 2 H s + 53 -2.962518 4 H s 33 -2.939076 2 H s + 131 2.334646 7 Li s 73 2.280296 5 Li s + 94 2.162049 6 Li s 102 -1.632831 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.809981D-01 - MO Center= -3.6D-01, -6.2D-01, -3.6D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.817582D-01 + MO Center= -5.5D-01, -6.1D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.102172 1 Li s 102 -5.381510 6 Li s - 33 -2.527475 2 H s 53 -2.519527 4 H s - 10 2.301218 1 Li s 131 -2.099334 7 Li s - 73 -2.075962 5 Li s 94 1.932089 6 Li s - 65 1.691486 5 Li s 123 1.699294 7 Li s + 14 11.282394 1 Li s 102 -5.614032 6 Li s + 73 -2.968933 5 Li s 131 -2.968950 7 Li s + 33 -1.776385 2 H s 53 -1.782995 4 H s + 94 1.477334 6 Li s 65 1.330872 5 Li s + 123 1.325287 7 Li s 98 1.241285 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.087382D-01 - MO Center= 1.8D-01, -2.4D-01, 1.7D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.079944D-01 + MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.368546 6 Li s 14 -6.461836 1 Li s - 10 5.022173 1 Li s 94 -4.198719 6 Li s - 98 -3.419044 6 Li s 95 3.227675 6 Li px - 97 3.170610 6 Li pz 7 2.864841 1 Li px - 9 2.817970 1 Li pz 6 2.509002 1 Li s + 102 8.565094 6 Li s 14 -6.379768 1 Li s + 10 5.070255 1 Li s 94 -4.274714 6 Li s + 98 -3.557130 6 Li s 95 3.448723 6 Li px + 97 3.173906 6 Li pz 7 2.967022 1 Li px + 9 2.941686 1 Li pz 6 2.604553 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.089364D-01 - MO Center= -6.2D-02, -6.3D-01, -5.5D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.089382D-01 + MO Center= -4.4D-02, -6.4D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.679547 5 Li s 131 -6.680758 7 Li s - 32 -5.055919 2 H s 52 5.042045 4 H s - 33 -2.963984 2 H s 53 2.959685 4 H s - 123 2.679324 7 Li s 65 -2.655478 5 Li s - 97 2.630685 6 Li pz 95 -2.615737 6 Li px + 131 -6.945187 7 Li s 73 6.857303 5 Li s + 52 5.014891 4 H s 32 -4.947986 2 H s + 33 -2.924198 2 H s 53 2.922758 4 H s + 65 -2.723303 5 Li s 97 2.677137 6 Li pz + 123 2.639188 7 Li s 95 -2.424265 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.157116D-01 - MO Center= -2.2D-01, 8.7D-01, -2.2D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.167653D-01 + MO Center= -2.1D-01, 8.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.715968 1 Li s 14 -2.410169 1 Li s - 69 -2.184484 5 Li s 98 -2.180675 6 Li s - 65 -2.165875 5 Li s 127 -2.170549 7 Li s - 123 -2.128441 7 Li s 73 1.627735 5 Li s - 131 1.542533 7 Li s 6 1.410656 1 Li s + 10 5.010612 1 Li s 14 -2.611650 1 Li s + 98 -2.287290 6 Li s 65 -2.169364 5 Li s + 69 -2.167407 5 Li s 127 -2.143477 7 Li s + 123 -2.123079 7 Li s 6 1.574168 1 Li s + 73 1.575472 5 Li s 131 1.461788 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.350743D-01 - MO Center= -1.3D-01, -5.5D-01, -1.2D-01, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.340335D-01 + MO Center= -1.5D-01, -4.4D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.039902 6 Li s 14 12.305422 1 Li s - 98 3.418228 6 Li s 94 2.944325 6 Li s - 26 -2.692663 1 Li dxz 95 -2.535060 6 Li px - 97 -2.497350 6 Li pz 7 -2.235707 1 Li px - 9 -2.203766 1 Li pz 65 -2.000446 5 Li s + 102 -12.595637 6 Li s 14 11.918521 1 Li s + 98 3.221133 6 Li s 94 2.852058 6 Li s + 26 -2.684871 1 Li dxz 95 -2.426091 6 Li px + 97 -2.399468 6 Li pz 7 -2.147907 1 Li px + 123 -2.153618 7 Li s 65 -2.120359 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.437178D-01 - MO Center= -4.3D-01, -5.8D-02, -4.5D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.440252D-01 + MO Center= -4.6D-01, -1.1D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.124390 1 Li s 6 -1.738525 1 Li s - 131 -1.736680 7 Li s 73 -1.700706 5 Li s - 10 -1.217511 1 Li s 102 -1.197495 6 Li s - 26 1.124174 1 Li dxz 32 -0.895358 2 H s - 52 -0.893690 4 H s 86 0.894090 5 Li dyy + 14 5.634161 1 Li s 73 -2.183608 5 Li s + 6 -1.904011 1 Li s 131 -1.783406 7 Li s + 10 -1.590967 1 Li s 102 -1.165655 6 Li s + 26 1.144000 1 Li dxz 32 -0.851362 2 H s + 144 0.838142 7 Li dyy 52 -0.810261 4 H s - Vector 82 Occ=0.000000D+00 E= 3.468917D-01 - MO Center= -4.5D-01, -3.1D-02, -4.4D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.459233D-01 + MO Center= -3.4D-01, 7.3D-02, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.534048 5 Li s 131 -9.531303 7 Li s - 65 -2.572784 5 Li s 123 2.579166 7 Li s - 17 2.426648 1 Li pz 15 -2.389366 1 Li px - 69 -2.295258 5 Li s 127 2.295444 7 Li s - 9 -2.121569 1 Li pz 7 2.084915 1 Li px + 131 -9.754018 7 Li s 73 9.647204 5 Li s + 65 -2.532487 5 Li s 123 2.524126 7 Li s + 17 2.432625 1 Li pz 15 -2.370796 1 Li px + 9 -2.328143 1 Li pz 7 2.269433 1 Li px + 127 2.017372 7 Li s 69 -2.001326 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.598851D-01 - MO Center= -6.3D-01, -6.8D-01, -6.2D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.619233D-01 + MO Center= -7.3D-01, -7.5D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.193572 7 Li s 73 2.182235 5 Li s - 32 1.453696 2 H s 52 -1.451115 4 H s - 69 1.315951 5 Li s 127 -1.313734 7 Li s - 97 -1.033480 6 Li pz 13 1.025397 1 Li pz - 11 -1.013745 1 Li px 95 1.008347 6 Li px + 127 -1.614303 7 Li s 69 1.584565 5 Li s + 13 1.093948 1 Li pz 11 -1.081324 1 Li px + 32 1.077930 2 H s 52 -1.059164 4 H s + 28 1.021846 1 Li dyz 25 -0.996122 1 Li dxy + 73 0.893493 5 Li s 130 0.864558 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.640424D-01 - MO Center= -4.2D-01, 2.2D-01, -4.1D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.636293D-01 + MO Center= -4.6D-01, 1.8D-01, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.087614 7 Li s 73 1.059123 5 Li s - 68 -0.823990 5 Li pz 124 0.820164 7 Li px - 71 0.776486 5 Li py 129 -0.780213 7 Li py - 63 0.740202 5 Li py 121 -0.743524 7 Li py - 32 -0.650158 2 H s 52 0.641592 4 H s + 131 -0.894811 7 Li s 73 0.840394 5 Li s + 129 -0.810973 7 Li py 68 -0.804738 5 Li pz + 71 0.805683 5 Li py 124 0.802238 7 Li px + 121 -0.756501 7 Li py 63 0.752175 5 Li py + 28 -0.636911 1 Li dyz 25 0.622739 1 Li dxy - Vector 85 Occ=0.000000D+00 E= 3.736756D-01 - MO Center= -1.7D-01, -8.1D-01, -1.7D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.736090D-01 + MO Center= -1.9D-01, -7.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.092595 1 Li s 102 -2.356887 6 Li s - 98 -1.586915 6 Li s 32 1.534225 2 H s - 52 1.522426 4 H s 94 -1.520658 6 Li s - 6 1.395569 1 Li s 10 1.374689 1 Li s - 65 1.010052 5 Li s 123 1.005785 7 Li s + 14 2.591829 1 Li s 102 -2.374403 6 Li s + 32 1.471494 2 H s 98 -1.475684 6 Li s + 52 1.449038 4 H s 10 1.437573 1 Li s + 6 1.415070 1 Li s 94 -1.242376 6 Li s + 65 1.012660 5 Li s 123 1.007179 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.806557D-01 - MO Center= -5.4D-01, -9.3D-01, -5.4D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.795773D-01 + MO Center= 1.7D-01, -5.7D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.757733 1 Li s 10 -5.016443 1 Li s - 131 -4.107841 7 Li s 73 -4.043877 5 Li s - 6 -3.142934 1 Li s 102 -2.896891 6 Li s - 127 2.435949 7 Li s 69 2.400988 5 Li s - 94 -2.159849 6 Li s 112 1.843187 6 Li dxx + 33 1.464752 2 H s 53 -1.403339 4 H s + 9 1.254402 1 Li pz 7 -1.172562 1 Li px + 126 1.148589 7 Li pz 131 1.150810 7 Li s + 66 -1.139761 5 Li px 73 -0.944927 5 Li s + 28 0.915213 1 Li dyz 25 -0.893597 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.815340D-01 - MO Center= 1.9D-01, -6.0D-01, 1.5D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.814654D-01 + MO Center= -5.2D-01, -7.7D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.590651 4 H s 33 1.532020 2 H s - 7 -1.267374 1 Li px 9 1.229207 1 Li pz - 66 -1.202131 5 Li px 126 1.191508 7 Li pz - 73 -1.085000 5 Li s 131 0.925534 7 Li s - 28 0.900177 1 Li dyz 25 -0.893825 1 Li dxy + 14 11.681820 1 Li s 10 -4.791238 1 Li s + 73 -3.931556 5 Li s 131 -3.913030 7 Li s + 102 -3.137940 6 Li s 6 -2.939517 1 Li s + 69 2.371132 5 Li s 127 2.358355 7 Li s + 94 -2.089484 6 Li s 117 1.819289 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.898077D-01 - MO Center= -1.7D-01, -1.1D+00, -1.4D-01, r^2= 9.6D+00 + Vector 88 Occ=0.000000D+00 E= 3.906826D-01 + MO Center= -2.6D-01, -9.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.917937 6 Li s 102 -1.728686 6 Li s - 10 -1.715295 1 Li s 94 1.497700 6 Li s - 6 -1.376956 1 Li s 26 -1.019835 1 Li dxz - 11 -1.002520 1 Li px 13 -0.986598 1 Li pz - 32 -0.900811 2 H s 52 -0.867760 4 H s + 102 -2.378663 6 Li s 98 2.318852 6 Li s + 94 1.782500 6 Li s 10 -1.614081 1 Li s + 73 1.541803 5 Li s 131 1.490233 7 Li s + 6 -1.100793 1 Li s 11 -1.064121 1 Li px + 13 -1.058596 1 Li pz 115 -0.894965 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.984195D-01 - MO Center= -2.2D-01, 5.5D-01, -2.3D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 3.991317D-01 + MO Center= -1.8D-01, 1.5D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.988699 1 Li s 73 -4.815777 5 Li s - 131 -4.795457 7 Li s 26 -2.000708 1 Li dxz - 6 -1.892765 1 Li s 10 -1.738586 1 Li s - 16 1.277257 1 Li py 67 1.142310 5 Li py - 125 1.130765 7 Li py 7 -1.067049 1 Li px + 14 10.112036 1 Li s 73 -4.802278 5 Li s + 131 -4.796601 7 Li s 10 -2.470588 1 Li s + 6 -2.342219 1 Li s 26 -2.335029 1 Li dxz + 16 1.290570 1 Li py 7 -1.239713 1 Li px + 9 -1.219214 1 Li pz 114 1.149764 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.107136D-01 - MO Center= 7.5D-02, -6.3D-01, 5.6D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.088943D-01 + MO Center= -3.0D-02, -5.8D-01, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.533594 2 H s 52 -2.505907 4 H s - 95 2.371693 6 Li px 97 -2.382659 6 Li pz - 66 -1.539510 5 Li px 126 1.536132 7 Li pz - 9 1.319843 1 Li pz 73 1.312279 5 Li s - 7 -1.288910 1 Li px 131 -1.285846 7 Li s + 32 2.206305 2 H s 97 -2.208701 6 Li pz + 52 -2.193442 4 H s 95 2.166057 6 Li px + 9 1.877907 1 Li pz 7 -1.865843 1 Li px + 126 1.758233 7 Li pz 66 -1.739301 5 Li px + 73 1.561583 5 Li s 146 -1.559406 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.156576D-01 - MO Center= 7.9D-01, -1.4D+00, 7.8D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.146630D-01 + MO Center= 7.4D-01, -1.3D+00, 7.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.748828 6 Li s 96 -1.585749 6 Li py - 52 -1.539404 4 H s 32 -1.488682 2 H s - 97 -1.453664 6 Li pz 95 -1.417707 6 Li px - 26 -1.273109 1 Li dxz 6 -1.141964 1 Li s - 92 1.140298 6 Li py 131 -1.069275 7 Li s + 102 -1.708143 6 Li s 96 1.584995 6 Li py + 32 1.424162 2 H s 52 1.402143 4 H s + 26 1.383914 1 Li dxz 95 1.342390 6 Li px + 97 1.325793 6 Li pz 6 1.277087 1 Li s + 92 -1.111615 6 Li py 114 -1.004290 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.247309D-01 - MO Center= -6.1D-01, -1.2D+00, -6.3D-01, r^2= 9.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.265301D-01 + MO Center= -4.8D-01, -1.2D+00, -6.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.675170 1 Li s 73 -2.792666 5 Li s - 131 -2.771913 7 Li s 26 2.499381 1 Li dxz - 7 2.332540 1 Li px 9 2.146574 1 Li pz - 95 2.100382 6 Li px 114 -2.033123 6 Li dxz - 97 2.018344 6 Li pz 8 -1.889586 1 Li py + 14 7.118035 1 Li s 73 -2.948844 5 Li s + 131 -2.842747 7 Li s 7 2.810329 1 Li px + 26 2.569725 1 Li dxz 95 2.283704 6 Li px + 114 -2.066331 6 Li dxz 9 1.843586 1 Li pz + 8 -1.829505 1 Li py 97 1.828069 6 Li pz - Vector 93 Occ=0.000000D+00 E= 4.291735D-01 - MO Center= -2.2D-01, -2.0D-01, -1.9D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.271597D-01 + MO Center= -2.4D-01, -3.3D-01, -3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.460750 1 Li pz 7 3.318024 1 Li px - 83 -2.037260 5 Li dxx 146 2.028730 7 Li dzz - 32 1.932355 2 H s 52 -1.906717 4 H s - 65 1.851110 5 Li s 123 -1.837044 7 Li s - 28 -1.778048 1 Li dyz 25 1.769068 1 Li dxy + 9 3.623297 1 Li pz 7 -2.883050 1 Li px + 32 -2.392468 2 H s 52 2.292072 4 H s + 83 1.868710 5 Li dxx 33 1.790528 2 H s + 146 -1.746877 7 Li dzz 25 -1.695416 1 Li dxy + 65 -1.680665 5 Li s 97 1.678366 6 Li pz - Vector 94 Occ=0.000000D+00 E= 4.330079D-01 - MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.321877D-01 + MO Center= -1.9D-01, -2.8D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.866769 1 Li s 32 -3.107667 2 H s - 52 -3.119706 4 H s 131 -2.729220 7 Li s - 73 -2.710835 5 Li s 112 2.176289 6 Li dxx - 117 2.171491 6 Li dzz 95 -1.806381 6 Li px - 97 -1.783103 6 Li pz 146 1.731438 7 Li dzz + 14 5.973488 1 Li s 32 -3.187243 2 H s + 52 -3.192203 4 H s 131 -2.674615 7 Li s + 73 -2.639085 5 Li s 112 2.267219 6 Li dxx + 117 2.246831 6 Li dzz 95 -1.962966 6 Li px + 97 -1.912015 6 Li pz 29 -1.665890 1 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.662264D-01 - MO Center= 6.2D-02, -4.5D-01, 6.4D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.639526D-01 + MO Center= 5.8D-02, -3.6D-01, 6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.323523 2 H s 52 -4.311826 4 H s - 53 2.337817 4 H s 33 -2.321442 2 H s - 73 2.196164 5 Li s 131 -2.205733 7 Li s - 69 -1.468343 5 Li s 127 1.468043 7 Li s - 9 -1.229898 1 Li pz 7 1.214660 1 Li px + 32 4.258190 2 H s 52 -4.230131 4 H s + 33 -2.413779 2 H s 53 2.407579 4 H s + 73 2.279322 5 Li s 131 -2.269663 7 Li s + 69 -1.503411 5 Li s 127 1.507497 7 Li s + 7 1.103835 1 Li px 9 -1.102457 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.733946D-01 - MO Center= -2.2D-01, -8.5D-02, -2.2D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.733234D-01 + MO Center= -2.3D-01, -7.5D-02, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.152395 2 H s 52 3.159861 4 H s - 24 -2.790019 1 Li dxx 29 -2.776642 1 Li dzz - 7 -2.447642 1 Li px 9 -2.427186 1 Li pz - 6 2.366575 1 Li s 114 1.748766 6 Li dxz - 33 -1.730456 2 H s 53 -1.735016 4 H s + 32 3.103475 2 H s 52 3.117188 4 H s + 24 -2.789011 1 Li dxx 29 -2.771752 1 Li dzz + 7 -2.398900 1 Li px 9 -2.365881 1 Li pz + 6 2.347141 1 Li s 114 1.706736 6 Li dxz + 33 -1.666706 2 H s 53 -1.662153 4 H s - Vector 97 Occ=0.000000D+00 E= 5.059109D-01 - MO Center= 2.2D-01, 1.1D+00, 2.2D-01, r^2= 9.3D+00 + Vector 97 Occ=0.000000D+00 E= 5.063546D-01 + MO Center= 2.2D-01, 1.1D+00, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.317408 7 Li s 73 2.274950 5 Li s - 7 1.607237 1 Li px 124 1.512928 7 Li px - 9 -1.463535 1 Li pz 68 -1.462449 5 Li pz - 123 -1.269225 7 Li s 141 1.199070 7 Li dxx - 95 1.189747 6 Li px 126 -1.176395 7 Li pz + 131 -2.347876 7 Li s 73 2.321323 5 Li s + 7 1.620175 1 Li px 9 -1.554429 1 Li pz + 68 -1.544221 5 Li pz 124 1.540445 7 Li px + 141 1.186878 7 Li dxx 123 -1.178802 7 Li s + 88 -1.171544 5 Li dzz 65 1.149152 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.087893D-01 + MO Center= 1.8D-01, 8.7D-01, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.633230 6 Li s 14 3.495470 1 Li s + 10 -2.481601 1 Li s 42 2.210733 3 H s + 32 2.071917 2 H s 52 2.050502 4 H s + 149 -2.000825 8 H s 95 1.935502 6 Li px + 97 1.942163 6 Li pz 33 -1.814870 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.252472D-01 + MO Center= 1.3D-01, 9.4D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.615334 6 Li s 14 -5.066270 1 Li s + 53 2.755502 4 H s 33 2.728247 2 H s + 98 -2.589257 6 Li s 8 1.833431 1 Li py + 149 1.837926 8 H s 95 1.818336 6 Li px + 97 1.807080 6 Li pz 43 1.663737 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.578929D-01 + MO Center= 3.6D-03, 5.4D-01, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.364254 1 Li s 102 -7.010533 6 Li s + 98 -4.109987 6 Li s 53 3.162818 4 H s + 33 2.943529 2 H s 43 -2.890519 3 H s + 42 2.826569 3 H s 150 2.791664 8 H s + 149 -2.519046 8 H s 10 2.438480 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.595892D-01 + MO Center= -6.6D-01, -1.2D+00, -5.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.400122 1 Li pz 33 -2.187858 2 H s + 7 -2.151723 1 Li px 123 -1.851711 7 Li s + 53 1.833918 4 H s 32 1.709499 2 H s + 65 1.670208 5 Li s 52 -1.604857 4 H s + 28 1.317967 1 Li dyz 25 -1.295459 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.091029D-01 + MO Center= -5.2D-02, -4.8D-01, -5.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.471368 6 Li s 6 2.794097 1 Li s + 14 2.781083 1 Li s 131 -2.416510 7 Li s + 73 -2.389323 5 Li s 29 -2.346145 1 Li dzz + 24 -2.331148 1 Li dxx 102 2.196199 6 Li s + 8 -2.134963 1 Li py 27 -2.029520 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.435727D-01 + MO Center= 3.8D-01, -1.0D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.658264 4 H s 32 3.457176 2 H s + 65 1.206525 5 Li s 97 -1.098174 6 Li pz + 123 -1.075923 7 Li s 95 0.929820 6 Li px + 33 -0.851965 2 H s 53 0.842413 4 H s + 117 0.816118 6 Li dzz 112 -0.799666 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.479669D-01 + MO Center= 6.9D-02, -9.7D-01, 2.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.093921 6 Li s 14 2.163739 1 Li s + 32 -1.974553 2 H s 10 1.900675 1 Li s + 52 -1.546135 4 H s 98 -1.454638 6 Li s + 123 1.301894 7 Li s 95 -1.222895 6 Li px + 102 -1.195297 6 Li s 9 -1.163652 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.763194D-01 + MO Center= -1.6D-01, -1.3D+00, -1.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.536406 1 Li pz 7 2.506874 1 Li px + 32 1.672494 2 H s 52 -1.649747 4 H s + 29 -1.459207 1 Li dzz 24 1.445125 1 Li dxx + 65 -1.079853 5 Li s 25 1.061473 1 Li dxy + 28 -1.064786 1 Li dyz 123 1.059219 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.068255D-01 + MO Center= 9.3D-02, 6.4D-01, 1.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.997218 1 Li s 32 1.510270 2 H s + 52 1.508395 4 H s 102 -1.323970 6 Li s + 9 -1.012304 1 Li pz 7 -1.003162 1 Li px + 123 -0.900681 7 Li s 10 -0.878120 1 Li s + 98 0.863352 6 Li s 65 -0.854357 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.083900D-01 + MO Center= 1.7D-01, -3.1D-01, 1.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.198082 5 Li s 123 -1.187768 7 Li s + 131 0.787423 7 Li s 73 -0.759427 5 Li s + 69 0.703811 5 Li s 127 -0.701380 7 Li s + 117 -0.651746 6 Li dzz 112 0.633801 6 Li dxx + 83 -0.630358 5 Li dxx 146 0.622603 7 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.176952D-01 + MO Center= 1.8D-01, 1.3D+00, 1.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.737277 4 H s 32 1.686839 2 H s + 65 -1.565780 5 Li s 123 -1.517031 7 Li s + 98 1.477565 6 Li s 53 -0.892355 4 H s + 33 -0.877806 2 H s 10 -0.856630 1 Li s + 102 -0.741142 6 Li s 73 0.639276 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.306312D-01 + MO Center= 2.9D-01, 2.2D+00, 2.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.158821 4 H s 32 1.094667 2 H s + 49 -0.777188 3 H pz 47 0.766885 3 H px + 156 0.766014 8 H pz 154 -0.757188 8 H px + 65 0.539727 5 Li s 123 -0.492749 7 Li s + 7 0.479490 1 Li px 9 -0.461427 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.399176D-01 + MO Center= 2.7D-01, 2.0D+00, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.488410 6 Li s 32 -1.087515 2 H s + 52 -1.064248 4 H s 155 1.062487 8 H py + 48 -1.005916 3 H py 10 -0.980270 1 Li s + 98 0.942637 6 Li s 102 -0.863120 6 Li s + 95 -0.802676 6 Li px 97 -0.773923 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.823093D-01 + MO Center= 1.6D-01, -2.4D-01, 1.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.996165 6 Li s 33 1.270574 2 H s + 53 1.263426 4 H s 115 -1.056227 6 Li dyy + 65 -0.937045 5 Li s 123 -0.926861 7 Li s + 32 -0.918743 2 H s 52 -0.877202 4 H s + 102 0.848280 6 Li s 69 -0.701861 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.080434D+00 + MO Center= -5.1D-01, 7.6D-02, -5.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.659489 5 Li dyz 136 0.660946 7 Li dxy + 78 -0.614086 5 Li dxy 77 0.609498 5 Li dxx + 139 0.602670 7 Li dyz 140 -0.601310 7 Li dzz + 52 0.378842 4 H s 32 -0.374133 2 H s + 87 0.363606 5 Li dyz 142 -0.362944 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091962D+00 + MO Center= -5.3D-01, 7.4D-02, -5.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.118738 1 Li s 78 -1.145669 5 Li dxy + 139 -1.148908 7 Li dyz 10 1.104516 1 Li s + 73 -0.957821 5 Li s 131 -0.952578 7 Li s + 98 -0.809489 6 Li s 84 0.615905 5 Li dxy + 145 0.617644 7 Li dyz 69 -0.580757 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.093904D+00 + MO Center= -1.2D+00, 8.5D-02, 1.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 1.135818 7 Li dxz 139 0.838112 7 Li dyz + 78 -0.803976 5 Li dxy 33 -0.748976 2 H s + 79 -0.748406 5 Li dxz 53 0.688545 4 H s + 123 0.677659 7 Li s 143 -0.574575 7 Li dxz + 65 -0.532407 5 Li s 138 -0.494126 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.093917D+00 + MO Center= 1.5D-01, 7.0D-02, -1.1D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.977127 5 Li dxz 98 0.680609 6 Li s + 80 -0.640940 5 Li dyy 81 -0.580258 5 Li dyz + 102 -0.555320 6 Li s 136 -0.540579 7 Li dxy + 85 -0.495679 5 Li dxz 137 0.468594 7 Li dxz + 138 -0.458027 7 Li dyy 65 0.440722 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.127072D+00 + MO Center= -4.3D-01, -4.4D-02, -4.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.179442 4 H s 32 1.171830 2 H s + 53 -1.016337 4 H s 33 0.994586 2 H s + 97 -0.878602 6 Li pz 95 0.862014 6 Li px + 82 0.645384 5 Li dzz 135 -0.633094 7 Li dxx + 80 -0.601088 5 Li dyy 138 0.596467 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.131502D+00 + MO Center= -3.4D-01, -2.7D-01, -4.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.755710 1 Li s 10 2.686410 1 Li s + 98 -2.576141 6 Li s 65 -1.735243 5 Li s + 123 -1.569962 7 Li s 27 -1.477278 1 Li dyy + 53 1.223421 4 H s 33 1.212947 2 H s + 69 -1.141894 5 Li s 127 -1.073144 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136396D+00 + MO Center= -4.6D-01, -3.8D-01, -3.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.798418 7 Li s 65 2.688453 5 Li s + 73 -1.609901 5 Li s 131 1.576911 7 Li s + 127 -1.248692 7 Li s 69 1.194444 5 Li s + 32 0.874035 2 H s 9 0.857501 1 Li pz + 7 -0.822964 1 Li px 52 -0.800715 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.142309D+00 + MO Center= 6.5D-02, -6.4D-01, 1.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.634592 1 Li s 6 1.916355 1 Li s + 33 -1.886645 2 H s 53 -1.875925 4 H s + 102 -1.538708 6 Li s 94 1.426716 6 Li s + 131 1.223700 7 Li s 73 1.180634 5 Li s + 14 -1.027303 1 Li s 98 1.013196 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.144916D+00 + MO Center= -3.0D-01, -6.3D-01, -1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.539718 6 Li s 123 1.894398 7 Li s + 65 1.833386 5 Li s 10 -1.615429 1 Li s + 115 -1.400035 6 Li dyy 6 -1.375825 1 Li s + 117 -1.012988 6 Li dzz 112 -0.987913 6 Li dxx + 135 -0.904683 7 Li dxx 82 -0.859995 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.146700D+00 + MO Center= -6.5D-02, -3.6D-01, -2.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.090733 4 H s 33 1.030124 2 H s + 65 1.012477 5 Li s 123 -0.855929 7 Li s + 83 -0.744293 5 Li dxx 9 -0.706818 1 Li pz + 146 0.684039 7 Li dzz 7 0.677190 1 Li px + 82 -0.636596 5 Li dzz 135 0.573995 7 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.164080D+00 + MO Center= 5.6D-01, -1.3D+00, 5.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.832150 1 Li s 14 -1.229785 1 Li s + 108 1.049446 6 Li dxz 98 1.003838 6 Li s + 107 0.968529 6 Li dxy 110 0.935267 6 Li dyz + 113 -0.756078 6 Li dxy 127 -0.758842 7 Li s + 69 -0.750986 5 Li s 116 -0.734615 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.170368D+00 + MO Center= -6.7D-01, -1.3D+00, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.504198 6 Li s 112 -1.030816 6 Li dxx + 117 -1.015690 6 Li dzz 65 -0.915293 5 Li s + 123 -0.910230 7 Li s 19 -0.873548 1 Li dxy + 22 -0.859697 1 Li dyz 6 0.837470 1 Li s + 21 -0.795353 1 Li dyy 108 0.736939 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.185021D+00 + MO Center= 8.8D-01, -1.4D+00, 8.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.345211 6 Li dyz 107 1.308822 6 Li dxy + 123 1.199212 7 Li s 65 -1.189351 5 Li s + 33 1.000439 2 H s 53 -0.987126 4 H s + 73 -0.899778 5 Li s 131 0.898096 7 Li s + 52 -0.770065 4 H s 116 0.771724 6 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.195249D+00 + MO Center= 2.1D-01, -1.2D+00, 2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.547346 6 Li s 6 -3.755342 1 Li s + 123 -2.197001 7 Li s 65 -2.165285 5 Li s + 98 2.013041 6 Li s 102 -1.715483 6 Li s + 26 -1.456774 1 Li dxz 115 -1.460901 6 Li dyy + 114 1.448769 6 Li dxz 27 1.334707 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.203583D+00 + MO Center= -3.3D-01, -1.3D+00, -3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.731268 1 Li s 32 0.920449 2 H s + 52 0.914204 4 H s 98 0.903823 6 Li s + 19 -0.890208 1 Li dxy 22 -0.864764 1 Li dyz + 33 -0.837520 2 H s 53 -0.831686 4 H s + 6 -0.767968 1 Li s 107 0.714108 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.217219D+00 + MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.742645 5 Li s 123 -1.710225 7 Li s + 33 1.193732 2 H s 53 -1.188501 4 H s + 32 -1.144920 2 H s 52 1.141656 4 H s + 73 -1.037963 5 Li s 131 1.033055 7 Li s + 28 0.829477 1 Li dyz 22 -0.820255 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.251240D+00 + MO Center= -7.1D-01, -1.1D+00, -7.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.919522 6 Li s 6 -2.072654 1 Li s + 20 1.559233 1 Li dxz 10 -1.537692 1 Li s + 112 -1.147807 6 Li dxx 117 -1.141681 6 Li dzz + 115 -1.113355 6 Li dyy 69 1.085521 5 Li s + 127 1.087049 7 Li s 26 -1.079537 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.287803D+00 + MO Center= -8.9D-01, -1.1D+00, -8.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.310674 7 Li s 65 2.276811 5 Li s + 28 1.469766 1 Li dyz 25 -1.448419 1 Li dxy + 9 1.330965 1 Li pz 7 -1.296759 1 Li px + 22 -1.191269 1 Li dyz 19 1.173550 1 Li dxy + 73 -0.837667 5 Li s 131 0.837331 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.317488D+00 + MO Center= 2.6D-01, 2.2D+00, 2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.945701 3 H s 148 -5.933308 8 H s + 47 2.578105 3 H px 49 2.571901 3 H pz + 154 2.575559 8 H px 156 2.568941 8 H pz + 65 -2.237812 5 Li s 123 -2.197229 7 Li s + 102 -1.373901 6 Li s 14 1.239738 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.350344D+00 + MO Center= 2.5D-01, -2.9D-01, 2.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.688640 8 H s 41 2.642135 3 H s + 14 1.913625 1 Li s 102 -1.282833 6 Li s + 47 1.181397 3 H px 49 1.177505 3 H pz + 154 1.164114 8 H px 156 1.162211 8 H pz + 98 -1.058262 6 Li s 6 -0.906184 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.409651D+00 + MO Center= 3.4D-01, -1.1D+00, 3.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.452754 5 Li s 123 -4.372460 7 Li s + 83 -1.699491 5 Li dxx 146 1.679975 7 Li dzz + 86 -1.595394 5 Li dyy 144 1.569473 7 Li dyy + 88 -1.511390 5 Li dzz 141 1.485217 7 Li dxx + 80 -0.963113 5 Li dyy 138 0.948683 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450456D+00 + MO Center= -4.8D-01, -2.0D-01, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.980882 5 Li s 123 13.958419 7 Li s + 6 8.657674 1 Li s 94 5.943527 6 Li s + 88 -4.785654 5 Li dzz 141 -4.775295 7 Li dxx + 83 -4.676906 5 Li dxx 86 -4.672399 5 Li dyy + 144 -4.664384 7 Li dyy 146 -4.679475 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.458026D+00 + MO Center= -5.1D-01, 6.5D-02, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.324923 5 Li s 123 -15.345025 7 Li s + 88 -5.088796 5 Li dzz 141 5.093771 7 Li dxx + 86 -5.028826 5 Li dyy 144 5.032072 7 Li dyy + 83 -4.976721 5 Li dxx 146 4.984834 7 Li dzz + 77 -2.676655 5 Li dxx 140 2.678263 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.524343D+00 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.077303 6 Li s 6 9.316455 1 Li s + 65 -7.198524 5 Li s 123 -7.227222 7 Li s + 112 -6.617063 6 Li dxx 117 -6.609978 6 Li dzz + 115 -6.243282 6 Li dyy 27 -3.363628 1 Li dyy + 109 -3.352147 6 Li dyy 90 -3.303004 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.564970D+00 + MO Center= -4.3D-01, -1.3D+00, -4.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.446197 1 Li s 94 -11.122453 6 Li s + 24 -7.029770 1 Li dxx 29 -7.022887 1 Li dzz + 27 -6.449619 1 Li dyy 112 4.411067 6 Li dxx + 117 4.388976 6 Li dzz 123 -3.911776 7 Li s + 65 -3.869662 5 Li s 115 3.716975 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.239292D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.751936 1 Li s 73 -1.841029 5 Li s + 131 -1.849062 7 Li s 148 1.711316 8 H s + 41 1.241932 3 H s 147 -1.178961 8 H s + 42 -1.133674 3 H s 149 -1.136226 8 H s + 40 -1.065050 3 H s 43 0.715570 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.347413D+00 + MO Center= 3.2D-01, 2.8D+00, 3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.237631 6 Li s 41 3.665963 3 H s + 148 -3.469888 8 H s 14 -3.188583 1 Li s + 42 -2.182104 3 H s 149 1.997350 8 H s + 43 1.733173 3 H s 150 -1.585703 8 H s + 40 -1.132502 3 H s 147 1.005254 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.360133D+00 + MO Center= 1.8D-01, -1.1D+00, 1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.833066 4 H s 32 2.807388 2 H s + 33 -1.953161 2 H s 53 -1.961437 4 H s + 51 -1.949773 4 H s 31 -1.934255 2 H s + 98 1.515851 6 Li s 14 -1.177227 1 Li s + 50 1.144338 4 H s 30 1.135258 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.381640D+00 + MO Center= 1.8D-01, -1.3D+00, 1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.057237 2 H s 52 -3.034410 4 H s + 31 -2.002267 2 H s 51 1.985642 4 H s + 33 -1.491274 2 H s 53 1.472180 4 H s + 30 1.171752 2 H s 50 -1.162077 4 H s + 97 -0.609172 6 Li pz 95 0.603136 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.221962D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.674167 1 Li s 148 0.605710 8 H s + 41 0.577823 3 H s 44 0.521141 3 H px + 46 0.519679 3 H pz 151 -0.520837 8 H px + 153 -0.519931 8 H pz 123 -0.455692 7 Li s + 65 -0.449317 5 Li s 47 -0.405847 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.541685D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.599171 8 H px 153 -0.600658 8 H pz + 44 0.584765 3 H px 46 -0.586652 3 H pz + 131 0.460017 7 Li s 73 -0.454199 5 Li s + 127 -0.441495 7 Li s 69 0.439030 5 Li s + 154 -0.296512 8 H px 156 0.297189 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560860D+00 + MO Center= 3.6D-01, 3.0D+00, 3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.849553 8 H py 45 0.821830 3 H py + 123 0.596052 7 Li s 65 0.584919 5 Li s + 102 0.550671 6 Li s 6 -0.528391 1 Li s + 98 -0.452509 6 Li s 155 -0.429476 8 H py + 48 -0.423260 3 H py 27 0.375427 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.732190D+00 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.084904 2 H s 52 -1.088271 4 H s + 35 -0.803562 2 H py 55 0.805395 4 H py + 38 0.548132 2 H py 58 -0.549515 4 H py + 56 0.352176 4 H pz 34 -0.342511 2 H px + 97 -0.341235 6 Li pz 95 0.333468 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.751201D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.892380 2 H s 52 0.890484 4 H s + 35 -0.811254 2 H py 55 -0.804235 4 H py + 94 -0.784916 6 Li s 38 0.560582 2 H py + 58 0.555868 4 H py 95 0.443210 6 Li px + 65 -0.440716 5 Li s 123 -0.442004 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.804872D+00 + MO Center= 1.6D-02, -1.3D+00, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.512854 1 Li s 14 -1.166492 1 Li s + 36 -0.886980 2 H pz 54 -0.795492 4 H px + 102 0.780666 6 Li s 32 -0.735051 2 H s + 39 0.664955 2 H pz 65 0.660555 5 Li s + 52 -0.647119 4 H s 123 0.636921 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.810437D+00 + MO Center= 2.6D-01, -1.2D+00, 3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.927122 4 H px 52 0.857204 4 H s + 36 -0.835571 2 H pz 32 -0.786790 2 H s + 7 -0.759024 1 Li px 9 0.704816 1 Li pz + 57 -0.697103 4 H px 39 0.627929 2 H pz + 29 0.381021 1 Li dzz 24 -0.378099 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.824620D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.643965 3 H px 46 -0.644836 3 H pz + 151 -0.631589 8 H px 153 0.632522 8 H pz + 47 -0.471035 3 H px 49 0.471689 3 H pz + 154 0.462993 8 H px 156 -0.463659 8 H pz + 52 0.269474 4 H s 32 -0.266253 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.836115D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.921442 3 H py 152 -0.896111 8 H py + 48 -0.686416 3 H py 155 0.667684 8 H py + 98 0.631702 6 Li s 65 0.491472 5 Li s + 10 -0.485018 1 Li s 123 0.481245 7 Li s + 102 -0.348001 6 Li s 94 -0.312519 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.954226D+00 + MO Center= 4.1D-01, -1.3D+00, -4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.740875 6 Li s 56 0.892206 4 H pz + 59 -0.780968 4 H pz 34 0.718957 2 H px + 65 -0.698831 5 Li s 37 -0.626648 2 H px + 14 0.541818 1 Li s 123 -0.515221 7 Li s + 98 -0.497298 6 Li s 115 -0.448410 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.957684D+00 + MO Center= -7.4D-02, -1.3D+00, 3.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.981055 7 Li s 34 0.924117 2 H px + 65 0.849022 5 Li s 37 -0.824122 2 H px + 56 -0.757076 4 H pz 59 0.676951 4 H pz + 35 -0.401131 2 H py 38 0.360378 2 H py + 95 -0.352449 6 Li px 55 0.344829 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.288989D+00 + MO Center= -2.7D-01, -4.9D-01, -2.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.717376 5 Li s 123 2.695210 7 Li s + 94 2.265881 6 Li s 6 -1.931386 1 Li s + 60 -0.922140 5 Li s 118 -0.914790 7 Li s + 89 -0.735194 6 Li s 61 0.716154 5 Li s + 119 0.710608 7 Li s 88 -0.697818 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315166D+00 + MO Center= -5.2D-01, 4.8D-02, -5.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.331059 5 Li s 123 -3.338312 7 Li s + 60 -1.139888 5 Li s 118 1.141688 7 Li s + 73 0.989538 5 Li s 131 -0.990432 7 Li s + 61 0.886500 5 Li s 88 -0.886113 5 Li dzz + 119 -0.887648 7 Li s 141 0.888273 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.356392D+00 + MO Center= -6.0D-01, -9.7D-01, -5.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.315553 1 Li s 123 1.662787 7 Li s + 65 1.645059 5 Li s 14 1.273828 1 Li s + 94 -1.263741 6 Li s 1 -1.197021 1 Li s + 2 0.966470 1 Li s 27 -0.842678 1 Li dyy + 10 -0.832249 1 Li s 24 -0.810355 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.392021D+00 + MO Center= 3.9D-01, -1.4D+00, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.426328 6 Li s 6 2.576958 1 Li s + 89 -1.307173 6 Li s 90 1.072830 6 Li s + 112 -0.900653 6 Li dxx 115 -0.902558 6 Li dyy + 117 -0.900821 6 Li dzz 1 -0.865872 1 Li s + 106 -0.853727 6 Li dxx 111 -0.853465 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.033375D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.703391 8 H s 41 1.682453 3 H s + 102 -1.306749 6 Li s 14 1.119539 1 Li s + 47 0.965653 3 H px 49 0.963156 3 H pz + 154 0.961729 8 H px 156 0.959481 8 H pz + 44 -0.834001 3 H px 46 -0.831871 3 H pz alpha - beta orbital overlaps @@ -105413,98 +165263,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.710 0.909 0.749 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.718 0.910 0.754 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 21 19 - overlap 0.886 0.672 0.786 0.963 0.936 0.890 0.525 0.799 0.629 0.805 + beta 11 12 13 14 15 16 18 17 21 19 + overlap 0.883 0.736 0.864 0.967 0.935 0.886 0.655 0.811 0.617 0.815 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 27 27 28 29 30 - overlap 0.614 0.656 0.871 0.681 0.711 0.605 0.487 0.778 0.949 0.824 + beta 21 25 22 23 26 24 27 28 29 30 + overlap 0.629 0.686 0.892 0.644 0.722 0.557 0.784 0.791 0.952 0.810 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.920 0.949 0.899 0.945 0.702 0.928 0.659 0.703 0.971 0.756 + overlap 0.927 0.934 0.896 0.945 0.671 0.928 0.827 0.608 0.970 0.737 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.976 0.785 0.950 0.817 0.876 0.874 0.605 0.696 0.760 0.973 + overlap 0.971 0.787 0.948 0.854 0.795 0.856 0.636 0.674 0.725 0.976 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 59 58 60 - overlap 0.687 0.924 0.728 0.868 0.889 0.882 0.893 0.889 0.975 0.935 + overlap 0.727 0.934 0.776 0.887 0.888 0.905 0.728 0.912 0.794 0.934 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.945 0.984 0.941 0.985 0.761 0.846 0.890 0.823 0.981 0.850 + overlap 0.933 0.986 0.929 0.985 0.881 0.941 0.925 0.771 0.980 0.802 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 79 77 78 80 - overlap 0.961 0.990 0.985 0.994 0.711 0.747 0.729 0.786 0.969 0.806 + beta 71 72 73 74 75 76 79 77 78 80 + overlap 0.962 0.991 0.986 0.994 0.792 0.800 0.660 0.717 0.967 0.811 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 87 84 88 86 89 90 - overlap 0.797 0.776 0.797 0.941 0.736 0.737 0.941 0.935 0.912 0.953 + beta 81 82 83 85 86 84 88 87 89 90 + overlap 0.775 0.904 0.914 0.944 0.768 0.764 0.854 0.877 0.873 0.951 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 101 - overlap 0.985 0.856 0.985 0.827 0.994 0.994 0.992 0.995 0.997 0.997 + beta 91 93 92 94 96 95 97 98 99 100 + overlap 0.976 0.977 0.822 0.796 0.994 0.993 0.995 0.997 0.996 0.996 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.997 0.999 0.995 0.996 0.983 0.994 0.986 0.999 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.995 0.998 0.998 0.999 0.994 0.996 0.989 0.993 0.994 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 117 118 119 118 122 - overlap 0.996 0.747 0.955 0.725 0.819 0.638 0.683 0.564 0.680 0.668 + beta 111 112 113 112 115 117 119 121 122 118 + overlap 0.996 0.693 0.965 0.692 0.795 0.685 0.809 0.803 0.644 0.819 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.705 0.543 0.694 0.893 0.769 0.984 0.909 0.978 0.992 0.996 + beta 116 120 123 124 125 127 126 128 130 129 + overlap 0.743 0.532 0.778 0.885 0.836 0.964 0.892 0.979 0.985 0.995 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.989 0.994 0.979 0.994 0.936 0.954 1.000 0.998 0.998 1.000 + overlap 0.982 0.996 0.979 0.997 0.944 0.963 1.000 0.995 0.995 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 0.999 0.999 0.992 0.994 0.996 0.999 0.973 + overlap 1.000 1.000 1.000 0.999 0.999 0.979 0.950 0.969 0.999 0.998 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.973 0.998 1.000 0.987 0.985 1.000 + overlap 0.998 0.998 1.000 0.982 0.981 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.34559285 y = -0.95347759 z = -0.34660715 + x = -0.35996703 y = -0.94397304 z = -0.36037422 moments of inertia (a.u.) ------------------ - 439.735347085781 8.320492517624 138.741671955723 - 8.320492517624 550.247698922621 9.309386919579 - 138.741671955723 9.309386919579 434.933061682353 + 437.183736230157 8.415522396539 137.321980786568 + 8.415522396539 552.106540312367 9.492594202905 + 137.321980786568 9.492594202905 432.749425507763 Multipole analysis of the density --------------------------------- @@ -105513,20 +165363,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.458979 3.411066 0.709109 -3.661196 - 1 0 1 0 -0.821679 4.283449 4.189883 -9.295012 - 1 0 0 1 0.445142 3.388311 0.723574 -3.666742 + 1 1 0 0 0.434412 3.489215 0.759965 -3.814768 + 1 0 1 0 -0.795392 4.253967 4.144107 -9.193466 + 1 0 0 1 0.409584 3.449543 0.773868 -3.813828 - 2 2 0 0 -0.088682 -71.258713 -53.141156 124.311188 - 2 1 1 0 -0.071592 -2.322800 -1.982808 4.234016 - 2 1 0 1 -12.199955 23.562040 26.203440 -61.965436 - 2 0 2 0 -10.423519 -71.608878 -65.285803 126.471162 - 2 0 1 1 -0.172374 -2.223716 -1.940056 3.991399 - 2 0 0 2 0.318242 -72.159317 -54.095365 126.572924 + 2 2 0 0 0.049693 -71.566641 -53.385553 125.001887 + 2 1 1 0 -0.170684 -2.566978 -2.224340 4.620633 + 2 1 0 1 -12.095781 23.148716 25.946536 -61.191033 + 2 0 2 0 -10.633271 -70.527420 -64.199860 124.094009 + 2 0 1 1 -0.269818 -2.432069 -2.150796 4.313047 + 2 0 0 2 0.455900 -72.352384 -54.323723 127.132007 Line search: - step= 1.00 grad=-5.6D-04 hess= 1.9D-04 energy= -29.704000 mode=downhill - new step= 1.46 predicted energy= -29.704041 + step= 1.00 grad=-4.1D-04 hess= 9.5D-05 energy= -29.704125 mode=downhill + new step= 2.17 predicted energy= -29.704254 -------- Step 24 @@ -105540,14 +165390,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.09494956 -1.45778783 -1.08689103 - 2 h 1.0000 -0.94751858 -1.29187672 1.28806444 - 3 h 1.0000 0.04157399 3.08609572 0.05625003 - 4 h 1.0000 1.27905364 -1.28113041 -0.97545872 - 5 li 3.0000 1.48843132 0.08833770 -2.48688430 - 6 li 3.0000 1.09073114 -1.54618886 1.06654579 - 7 li 3.0000 -2.45978681 0.06904451 1.52769593 - 8 h 1.0000 0.62721135 3.04369800 0.63963733 + 1 li 3.0000 -1.06030488 -1.47930468 -1.05240295 + 2 h 1.0000 -0.93250481 -1.26912665 1.29643864 + 3 h 1.0000 0.07658926 3.07834636 0.08990720 + 4 h 1.0000 1.28503280 -1.25659731 -0.96188117 + 5 li 3.0000 1.42680145 0.07107022 -2.55863351 + 6 li 3.0000 1.09738250 -1.51879711 1.07393758 + 7 li 3.0000 -2.53258480 0.05114519 1.46547046 + 8 h 1.0000 0.66433497 3.03345608 0.67612321 Atomic Mass ----------- @@ -105556,13 +165406,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.8346181982 + Effective nuclear repulsion energy (a.u.) 16.8287107520 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.6403706082 -9.4164986764 -3.6473747649 + -3.9923578799 -9.5272059851 -3.9954426525 NWChem DFT Module @@ -105596,9 +165446,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -105622,7 +165472,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -105634,1958 +165484,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1740.2 - Time prior to 1st pass: 1740.2 + Time after variat. SCF: 121.4 + Time prior to 1st pass: 121.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7040188309 -4.65D+01 1.74D-04 1.41D-05 1744.2 - 7.22D-05 1.31D-05 - d= 0,ls=0.0,diis 2 -29.7040309677 -1.21D-05 9.21D-05 2.05D-06 1748.2 - 1.79D-05 1.75D-06 - d= 0,ls=0.0,diis 3 -29.7040326941 -1.73D-06 4.18D-05 1.31D-07 1752.2 - 5.25D-06 1.01D-07 - d= 0,ls=0.0,diis 4 -29.7040328757 -1.82D-07 1.48D-05 3.68D-08 1756.1 - 2.88D-06 2.01D-08 - d= 0,ls=0.0,diis 5 -29.7040328784 -2.65D-09 1.10D-05 2.79D-08 1760.1 - 1.35D-06 1.18D-08 - d= 0,ls=0.0,diis 6 -29.7040329318 -5.34D-08 5.32D-06 8.21D-09 1764.0 - 7.42D-07 3.66D-09 + d= 0,ls=0.0,diis 1 -29.7041754345 -4.65D+01 2.64D-04 3.11D-05 121.6 + 1.76D-04 2.73D-05 + d= 0,ls=0.0,diis 2 -29.7042250545 -4.96D-05 2.02D-04 3.48D-06 121.9 + 5.14D-05 2.51D-06 + d= 0,ls=0.0,diis 3 -29.7042287854 -3.73D-06 8.97D-05 7.58D-07 122.1 + 1.31D-05 6.24D-07 + d= 0,ls=0.0,diis 4 -29.7042295588 -7.73D-07 4.61D-05 2.77D-07 122.3 + 5.43D-06 1.13D-07 + d= 0,ls=0.0,diis 5 -29.7042294948 6.41D-08 2.65D-05 3.01D-07 122.5 + 3.38D-06 1.17D-07 + d= 0,ls=0.0,diis 6 -29.7042302628 -7.68D-07 7.29D-06 5.22D-09 122.8 + 1.28D-06 2.72D-09 - Total DFT energy = -29.704032931789 - One electron energy = -72.413395205045 - Coulomb energy = 31.710489064894 - Exchange-Corr. energy = -5.835744989873 - Nuclear repulsion energy = 16.834618198235 + Total DFT energy = -29.704230262772 + One electron energy = -72.405896116522 + Coulomb energy = 31.707798929133 + Exchange-Corr. energy = -5.834843827358 + Nuclear repulsion energy = 16.828710751974 - Numeric. integr. density = 14.999995255405 + Numeric. integr. density = 14.999996344963 - Total iterative time = 23.9s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782946D+00 - MO Center= 1.3D+00, 8.8D-02, -2.3D+00, r^2= 1.4D+00 + Vector 1 Occ=1.000000D+00 E=-1.784227D+00 + MO Center= 1.4D+00, 7.2D-02, -2.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.574596 5 Li s 61 0.426451 5 Li s + 60 0.587341 5 Li s 61 0.435927 5 Li s + 65 0.091656 5 Li s 131 0.039569 7 Li s + 83 -0.036697 5 Li dxx 88 -0.036475 5 Li dzz + 86 -0.036262 5 Li dyy 73 -0.032568 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782940D+00 - MO Center= -2.3D+00, 7.0D-02, 1.4D+00, r^2= 1.4D+00 + Vector 2 Occ=1.000000D+00 E=-1.784116D+00 + MO Center= -2.5D+00, 5.2D-02, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.574570 7 Li s 119 0.426622 7 Li s + 118 0.587341 7 Li s 119 0.435930 7 Li s + 123 0.091596 7 Li s 73 0.040186 5 Li s + 146 -0.036734 7 Li dzz 141 -0.036428 7 Li dxx + 144 -0.036220 7 Li dyy 131 -0.033410 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764035D+00 + Vector 3 Occ=1.000000D+00 E=-1.763196D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587204 6 Li s 90 0.435261 6 Li s + 89 0.587186 6 Li s 90 0.435293 6 Li s + 94 0.084601 6 Li s 112 -0.039508 6 Li dxx + 117 -0.039408 6 Li dzz 115 -0.035131 6 Li dyy + 98 0.026294 6 Li s 102 -0.025922 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.759145D+00 + Vector 4 Occ=1.000000D+00 E=-1.757547D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588030 1 Li s 2 0.431804 1 Li s + 1 0.588020 1 Li s 2 0.431728 1 Li s + 6 0.107065 1 Li s 24 -0.046951 1 Li dxx + 29 -0.046943 1 Li dzz 27 -0.044160 1 Li dyy + 10 0.043535 1 Li s 14 -0.040806 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.706453D-01 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.693529D-01 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246233 3 H s 148 0.246994 8 H s - 149 0.193389 8 H s 42 0.190749 3 H s - 40 0.182478 3 H s 147 0.182859 8 H s - 14 -0.164041 1 Li s + 41 0.246825 3 H s 148 0.247162 8 H s + 149 0.193301 8 H s 42 0.191292 3 H s + 40 0.182236 3 H s 147 0.182586 8 H s + 14 -0.171116 1 Li s 73 0.088962 5 Li s + 131 0.089084 7 Li s 43 -0.026319 3 H s - Vector 6 Occ=1.000000D+00 E=-2.891299D-01 - MO Center= 7.8D-02, -1.2D+00, 7.4D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.887983D-01 + MO Center= 8.3D-02, -1.2D+00, 7.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243782 2 H s 52 0.243217 4 H s - 94 0.228997 6 Li s 6 0.193167 1 Li s - 31 0.167098 2 H s 51 0.166683 4 H s + 32 0.246268 2 H s 52 0.246881 4 H s + 94 0.229651 6 Li s 6 0.199271 1 Li s + 31 0.166544 2 H s 51 0.166658 4 H s + 65 0.123551 5 Li s 123 0.123690 7 Li s + 30 0.111909 2 H s 50 0.111969 4 H s - Vector 7 Occ=1.000000D+00 E=-2.597420D-01 - MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.592365D-01 + MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.295893 2 H s 52 -0.296401 4 H s - 31 0.187974 2 H s 51 -0.188282 4 H s - 65 -0.159149 5 Li s 123 0.158782 7 Li s + 32 0.299666 2 H s 52 -0.299801 4 H s + 31 0.187732 2 H s 51 -0.187607 4 H s + 65 -0.161361 5 Li s 123 0.161531 7 Li s + 30 0.123412 2 H s 50 -0.123309 4 H s + 61 0.058567 5 Li s 119 -0.058597 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.670504D-01 - MO Center= -1.4D+00, -1.1D-01, -1.3D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.681721D-01 + MO Center= -1.4D+00, -1.5D-01, -1.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.454541 1 Li s 102 -0.425733 6 Li s - 10 0.417803 1 Li s 6 0.217593 1 Li s - 65 0.218314 5 Li s 123 0.217814 7 Li s - 98 -0.185484 6 Li s + 14 0.478381 1 Li s 102 -0.421949 6 Li s + 10 0.411190 1 Li s 65 0.225555 5 Li s + 123 0.226136 7 Li s 6 0.212417 1 Li s + 98 -0.187088 6 Li s 66 -0.144548 5 Li px + 126 -0.143405 7 Li pz 94 -0.134083 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.433481D-01 - MO Center= -1.1D+00, 4.8D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.439726D-01 + MO Center= -1.2D+00, 4.0D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469422 5 Li s 131 -0.469308 7 Li s - 69 0.370602 5 Li s 127 -0.370667 7 Li s - 65 0.322172 5 Li s 123 -0.321733 7 Li s + 73 0.463994 5 Li s 131 -0.464523 7 Li s + 69 0.359937 5 Li s 127 -0.357914 7 Li s + 65 0.330897 5 Li s 123 -0.329708 7 Li s + 124 0.148646 7 Li px 68 -0.147084 5 Li pz + 33 0.135358 2 H s 53 -0.135604 4 H s - Vector 10 Occ=0.000000D+00 E=-1.310718D-01 - MO Center= 5.0D-01, 8.4D-02, 5.0D-01, r^2= 2.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.302026D-01 + MO Center= 4.0D-01, 7.2D-02, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.803911 6 Li s 14 -0.409835 1 Li s - 69 0.315626 5 Li s 127 0.316855 7 Li s - 6 -0.251790 1 Li s 94 0.206636 6 Li s - 70 0.181015 5 Li px 130 0.181890 7 Li pz - 65 0.178774 5 Li s 123 0.179321 7 Li s + 102 0.713623 6 Li s 69 0.310814 5 Li s + 127 0.311699 7 Li s 14 -0.298014 1 Li s + 6 -0.260741 1 Li s 94 0.200890 6 Li s + 70 0.184147 5 Li px 130 0.184224 7 Li pz + 123 0.177361 7 Li s 65 0.175321 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.204345D-01 - MO Center= -2.4D-01, -2.5D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.208530D-01 + MO Center= -2.1D-01, -2.5D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.889712 1 Li s 73 -0.955212 5 Li s - 131 -0.953055 7 Li s 98 0.413284 6 Li s - 102 0.352490 6 Li s 16 0.239694 1 Li py - 33 -0.208022 2 H s 53 -0.207098 4 H s - 10 0.191826 1 Li s 15 0.180217 1 Li px + 14 1.993400 1 Li s 73 -0.963077 5 Li s + 131 -0.967204 7 Li s 98 0.442136 6 Li s + 102 0.255965 6 Li s 16 0.252829 1 Li py + 33 -0.217779 2 H s 53 -0.217309 4 H s + 12 -0.178251 1 Li py 10 0.175600 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.127050D-01 - MO Center= 3.2D-01, 3.7D-02, 3.6D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.124631D-01 + MO Center= 7.3D-01, -6.2D-01, 6.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.408018 7 Li s 73 1.377567 5 Li s - 53 -0.412785 4 H s 33 0.400939 2 H s - 15 -0.372592 1 Li px 17 0.367269 1 Li pz - 130 -0.343493 7 Li pz 70 0.336687 5 Li px - 127 -0.235481 7 Li s 69 0.227052 5 Li s + 102 2.083228 6 Li s 14 -1.099434 1 Li s + 73 -0.495969 5 Li s 131 -0.466848 7 Li s + 10 0.288383 1 Li s 99 0.276064 6 Li px + 101 0.276633 6 Li pz 103 -0.269442 6 Li px + 105 -0.265523 6 Li pz 98 0.257115 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.126004D-01 - MO Center= 7.2D-01, -5.6D-01, 6.5D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.121179D-01 + MO Center= 2.7D-01, 7.1D-02, 2.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.105969 6 Li s 14 -1.044370 1 Li s - 73 -0.554880 5 Li s 131 -0.483648 7 Li s - 10 0.312111 1 Li s 98 0.277935 6 Li s - 101 0.266227 6 Li pz 103 -0.266607 6 Li px - 105 -0.264073 6 Li pz 99 0.258723 6 Li px + 131 -1.506889 7 Li s 73 1.495295 5 Li s + 15 -0.408893 1 Li px 17 0.409656 1 Li pz + 53 -0.406343 4 H s 33 0.401476 2 H s + 130 -0.346468 7 Li pz 70 0.344265 5 Li px + 76 0.226259 5 Li pz 132 -0.225373 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.478385D-02 - MO Center= 7.3D-01, -4.8D-01, 7.0D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.465580D-02 + MO Center= 6.9D-01, -4.6D-01, 6.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.484477 1 Li s 102 -2.011411 6 Li s - 150 -0.868601 8 H s 43 0.771820 3 H s - 100 -0.527858 6 Li py 104 -0.517315 6 Li py - 15 0.392580 1 Li px 17 0.384295 1 Li pz - 73 -0.332678 5 Li s 103 0.334164 6 Li px + 14 2.629813 1 Li s 102 -2.267117 6 Li s + 150 -0.826105 8 H s 43 0.745044 3 H s + 100 -0.533986 6 Li py 104 -0.511462 6 Li py + 15 0.415573 1 Li px 17 0.408426 1 Li pz + 103 0.361608 6 Li px 105 0.352748 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.247797D-02 - MO Center= -4.2D-01, -1.3D+00, -4.1D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.268846D-02 + MO Center= -4.6D-01, -1.3D+00, -4.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.448223 7 Li s 73 -0.435779 5 Li s - 129 -0.435136 7 Li py 71 0.431076 5 Li py - 33 -0.295587 2 H s 53 0.292337 4 H s - 133 -0.286264 7 Li py 75 0.284790 5 Li py - 99 -0.273766 6 Li px 101 0.274375 6 Li pz + 71 0.430724 5 Li py 129 -0.432738 7 Li py + 131 0.354617 7 Li s 73 -0.341649 5 Li s + 33 -0.310980 2 H s 53 0.309964 4 H s + 99 -0.269994 6 Li px 101 0.271129 6 Li pz + 75 0.266406 5 Li py 133 -0.267385 7 Li py - Vector 16 Occ=0.000000D+00 E=-8.477340D-02 - MO Center= -3.7D-02, 1.4D+00, -2.0D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.455950D-02 + MO Center= -6.2D-02, 1.4D+00, -4.3D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.794590 5 Li s 131 -0.794369 7 Li s - 14 0.739462 1 Li s 150 -0.692375 8 H s - 69 0.643334 5 Li s 127 0.646417 7 Li s - 10 -0.627623 1 Li s 16 0.496149 1 Li py - 43 0.484298 3 H s 71 -0.440848 5 Li py + 73 0.818441 5 Li s 131 0.815853 7 Li s + 150 0.675874 8 H s 10 0.671859 1 Li s + 69 -0.616784 5 Li s 127 -0.617153 7 Li s + 14 -0.537194 1 Li s 16 -0.500004 1 Li py + 43 -0.466759 3 H s 71 0.421641 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.779617D-02 - MO Center= -5.1D-01, -7.5D-01, -5.1D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.819081D-02 + MO Center= -5.1D-01, -7.2D-01, -5.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.031519 1 Li s 73 -1.485859 5 Li s - 131 -1.487886 7 Li s 33 -1.107903 2 H s - 53 -1.109380 4 H s 127 0.703813 7 Li s - 69 0.699920 5 Li s 10 0.636999 1 Li s - 128 0.613668 7 Li px 72 0.608170 5 Li pz + 14 2.791864 1 Li s 73 -1.292719 5 Li s + 131 -1.285879 7 Li s 33 -1.061013 2 H s + 53 -1.065909 4 H s 69 0.685728 5 Li s + 127 0.685308 7 Li s 128 0.615575 7 Li px + 72 0.612325 5 Li pz 10 0.559763 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.397864D-02 - MO Center= 5.2D-01, -6.8D-01, 5.2D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.413018D-02 + MO Center= 5.1D-01, -6.7D-01, 5.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.471762 2 H s 53 -1.469892 4 H s - 101 -0.688403 6 Li pz 99 0.677869 6 Li px - 69 0.653062 5 Li s 127 -0.655464 7 Li s - 72 0.651721 5 Li pz 128 -0.643402 7 Li px - 103 0.573319 6 Li px 105 -0.569849 6 Li pz + 33 1.484091 2 H s 53 -1.480338 4 H s + 101 -0.703002 6 Li pz 99 0.693464 6 Li px + 72 0.659743 5 Li pz 69 0.653215 5 Li s + 127 -0.651943 7 Li s 128 -0.649233 7 Li px + 103 0.540131 6 Li px 105 -0.532844 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.302078D-02 - MO Center= -7.3D-01, -1.4D+00, -7.4D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.252536D-02 + MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.359647 1 Li s 102 -5.113408 6 Li s - 73 -3.094524 5 Li s 131 -3.102453 7 Li s - 98 1.045439 6 Li s 15 0.884648 1 Li px - 17 0.874950 1 Li pz 103 0.793461 6 Li px - 105 0.789102 6 Li pz 150 -0.746478 8 H s + 14 11.983949 1 Li s 102 -5.929157 6 Li s + 73 -2.852622 5 Li s 131 -2.864944 7 Li s + 103 0.920077 6 Li px 105 0.916852 6 Li pz + 15 0.862339 1 Li px 17 0.852740 1 Li pz + 16 0.845417 1 Li py 150 -0.834568 8 H s - Vector 20 Occ=0.000000D+00 E=-7.109822D-02 - MO Center= -1.2D+00, 7.9D-01, -1.2D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.080355D-02 + MO Center= -9.9D-01, 6.2D-01, -1.0D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.485603 6 Li s 73 -3.263688 5 Li s - 131 -3.261346 7 Li s 104 1.131646 6 Li py - 98 1.038678 6 Li s 43 -0.981844 3 H s - 150 0.921203 8 H s 103 -0.747458 6 Li px - 105 -0.739203 6 Li pz 76 -0.667601 5 Li pz + 102 -4.218159 6 Li s 73 3.870636 5 Li s + 131 3.857710 7 Li s 14 -2.257867 1 Li s + 98 -1.113766 6 Li s 104 -1.054181 6 Li py + 43 0.917947 3 H s 150 -0.793285 8 H s + 76 0.733867 5 Li pz 132 0.728843 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.670698D-02 - MO Center= -3.7D-01, -2.0D+00, -3.6D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.624901D-02 + MO Center= -1.6D-01, -1.9D+00, -2.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.535144 1 Li s 102 -3.034000 6 Li s - 10 1.110626 1 Li s 131 -0.963092 7 Li s - 16 0.950579 1 Li py 73 -0.943861 5 Li s - 104 -0.906622 6 Li py 74 0.732884 5 Li px - 134 0.734474 7 Li pz 150 -0.641528 8 H s + 14 3.931253 1 Li s 102 -3.335111 6 Li s + 10 1.064041 1 Li s 73 -0.998519 5 Li s + 16 0.975516 1 Li py 131 -0.959057 7 Li s + 104 -0.916382 6 Li py 74 0.759540 5 Li px + 134 0.736126 7 Li pz 150 -0.729813 8 H s - Vector 22 Occ=0.000000D+00 E=-6.573076D-02 - MO Center= -1.7D+00, 1.9D+00, -1.7D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.565735D-02 + MO Center= -2.0D+00, 1.5D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.921190 5 Li s 131 -1.903680 7 Li s - 69 -1.378363 5 Li s 127 1.374506 7 Li s - 74 -0.681139 5 Li px 134 0.669307 7 Li pz - 133 -0.468150 7 Li py 75 0.460441 5 Li py - 129 -0.405819 7 Li py 71 0.401401 5 Li py + 131 -2.023287 7 Li s 73 1.978005 5 Li s + 69 -1.405653 5 Li s 127 1.403351 7 Li s + 134 0.828320 7 Li pz 74 -0.811922 5 Li px + 71 0.401526 5 Li py 129 -0.394329 7 Li py + 75 0.384890 5 Li py 133 -0.381088 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.302128D-02 - MO Center= 4.3D-01, 4.2D-01, 4.4D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.311708D-02 + MO Center= 5.3D-01, 6.5D-01, 5.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.532431 6 Li pz 103 1.511294 6 Li px - 17 1.313903 1 Li pz 15 -1.289015 1 Li px - 76 -1.102541 5 Li pz 132 1.104233 7 Li px - 74 -1.035024 5 Li px 134 1.039816 7 Li pz - 101 -0.822933 6 Li pz 99 0.813140 6 Li px + 105 -1.446299 6 Li pz 103 1.427794 6 Li px + 17 1.292326 1 Li pz 15 -1.274871 1 Li px + 132 1.091740 7 Li px 76 -1.085855 5 Li pz + 73 -1.036522 5 Li s 131 1.001989 7 Li s + 134 0.847954 7 Li pz 74 -0.842682 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.078224D-02 - MO Center= 6.7D-02, 1.1D+00, 6.6D-02, r^2= 5.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.035016D-02 + MO Center= -3.3D-01, 1.2D+00, -3.2D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.694173 1 Li s 73 -7.455445 5 Li s - 131 -7.455874 7 Li s 10 4.119478 1 Li s - 76 -1.838210 5 Li pz 132 -1.830614 7 Li px - 134 1.597978 7 Li pz 74 1.576904 5 Li px - 69 -1.430435 5 Li s 127 -1.432778 7 Li s + 14 13.655209 1 Li s 73 -7.113794 5 Li s + 131 -7.114216 7 Li s 10 4.296967 1 Li s + 76 -1.859417 5 Li pz 132 -1.849927 7 Li px + 69 -1.526496 5 Li s 127 -1.532426 7 Li s + 134 1.497623 7 Li pz 74 1.479560 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.801490D-02 - MO Center= 1.2D+00, -1.7D+00, 1.2D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.733506D-02 + MO Center= 1.3D+00, -1.8D+00, 1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.689939 1 Li s 73 -3.405148 5 Li s - 131 -3.390056 7 Li s 98 -2.292084 6 Li s - 16 1.074877 1 Li py 33 0.991859 2 H s - 53 0.993684 4 H s 103 0.928395 6 Li px - 105 0.913890 6 Li pz 102 -0.837248 6 Li s + 14 7.767051 1 Li s 73 -4.738676 5 Li s + 131 -4.722286 7 Li s 98 -2.131225 6 Li s + 102 1.779132 6 Li s 16 1.404173 1 Li py + 33 0.959554 2 H s 53 0.964332 4 H s + 134 0.900544 7 Li pz 74 0.891457 5 Li px - Vector 26 Occ=0.000000D+00 E=-5.471932D-02 - MO Center= -1.0D+00, -2.5D+00, -1.2D+00, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.452368D-02 + MO Center= -7.8D-01, -1.7D-01, -8.4D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.146694 1 Li px 131 3.704192 7 Li s - 102 -3.359664 6 Li s 17 -3.293227 1 Li pz - 105 2.127954 6 Li pz 73 -1.668225 5 Li s - 14 1.299723 1 Li s 76 1.152987 5 Li pz - 103 -1.014703 6 Li px 132 -0.797693 7 Li px + 102 23.606029 6 Li s 14 -9.877602 1 Li s + 131 -7.088764 7 Li s 73 -6.461021 5 Li s + 105 -4.022764 6 Li pz 103 -3.844422 6 Li px + 15 -3.638433 1 Li px 17 -2.919453 1 Li pz + 98 2.607322 6 Li s 16 2.321569 1 Li py - Vector 27 Occ=0.000000D+00 E=-5.453543D-02 - MO Center= -1.2D+00, -6.5D-02, -1.1D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.420811D-02 + MO Center= -1.2D+00, -2.6D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.636437 6 Li s 14 -9.136259 1 Li s - 73 -7.549722 5 Li s 131 -6.778305 7 Li s - 103 -4.097547 6 Li px 17 -3.706858 1 Li pz - 105 -3.565426 6 Li pz 15 -2.666499 1 Li px - 16 2.355845 1 Li py 98 2.300084 6 Li s + 17 4.333054 1 Li pz 73 4.206930 5 Li s + 15 -3.714200 1 Li px 131 -3.011836 7 Li s + 102 -2.048833 6 Li s 103 1.833140 6 Li px + 105 -1.177098 6 Li pz 132 0.937499 7 Li px + 14 0.836544 1 Li s 76 -0.712766 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.910465D-02 - MO Center= 7.5D-01, -1.8D+00, 7.3D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.861996D-02 + MO Center= 6.4D-01, -1.6D+00, 6.2D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.209699 1 Li s 102 -2.727265 6 Li s - 104 1.419017 6 Li py 16 1.397483 1 Li py - 150 -1.127756 8 H s 75 -1.024626 5 Li py - 133 -1.010264 7 Li py 131 -0.999557 7 Li s - 73 -0.961292 5 Li s 43 0.794406 3 H s + 102 -3.734466 6 Li s 14 3.471750 1 Li s + 104 1.244746 6 Li py 75 -1.112732 5 Li py + 133 -1.095381 7 Li py 150 -1.032427 8 H s + 16 1.011021 1 Li py 43 0.795850 3 H s + 98 -0.740824 6 Li s 132 0.722106 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.720363D-02 - MO Center= -2.0D-01, -1.3D+00, -2.2D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.695767D-02 + MO Center= -2.1D-01, -1.3D+00, -2.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.302255 7 Li s 73 -1.169352 5 Li s - 134 -1.148685 7 Li pz 74 1.128053 5 Li px - 133 1.105357 7 Li py 75 -1.091710 5 Li py - 76 -1.066377 5 Li pz 132 1.066322 7 Li px - 15 -0.683801 1 Li px 17 0.654187 1 Li pz + 133 -1.282781 7 Li py 75 1.275760 5 Li py + 15 1.261350 1 Li px 17 -1.239700 1 Li pz + 132 -0.959574 7 Li px 76 0.947362 5 Li pz + 134 0.906193 7 Li pz 74 -0.890057 5 Li px + 69 -0.626026 5 Li s 127 0.616501 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.674001D-02 - MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.612181D-02 + MO Center= -1.6D+00, -1.8D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.714819 1 Li s 73 -9.121027 5 Li s - 131 -9.116974 7 Li s 16 3.643171 1 Li py - 102 3.262474 6 Li s 15 2.708600 1 Li px - 17 2.701190 1 Li pz 76 -2.140440 5 Li pz - 132 -2.118778 7 Li px 33 -1.048329 2 H s + 14 16.605062 1 Li s 131 -8.632805 7 Li s + 73 -8.554317 5 Li s 16 3.816683 1 Li py + 17 2.780081 1 Li pz 15 2.751272 1 Li px + 76 -2.041689 5 Li pz 132 -2.023684 7 Li px + 102 1.350704 6 Li s 33 -1.083963 2 H s - Vector 31 Occ=0.000000D+00 E=-3.883918D-02 - MO Center= -3.5D-01, -1.2D+00, -3.6D-01, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.908281D-02 + MO Center= -4.7D-01, -1.1D+00, -4.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.955568 7 Li s 73 25.678042 5 Li s - 17 8.926729 1 Li pz 15 -8.794767 1 Li px - 134 4.605148 7 Li pz 74 -4.524392 5 Li px - 75 -3.812030 5 Li py 133 3.823232 7 Li py - 69 2.861641 5 Li s 127 -2.866715 7 Li s + 131 -26.947628 7 Li s 73 26.713481 5 Li s + 17 9.351778 1 Li pz 15 -9.211435 1 Li px + 134 4.725080 7 Li pz 74 -4.649668 5 Li px + 75 -3.921665 5 Li py 133 3.925297 7 Li py + 69 2.953743 5 Li s 127 -2.958478 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.757988D-02 - MO Center= 3.4D-01, -1.1D+00, 3.3D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.652162D-02 + MO Center= 3.5D-01, -1.3D+00, 3.4D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.668987 1 Li s 73 -21.139703 5 Li s - 131 -20.770871 7 Li s 102 16.018382 6 Li s - 76 -3.677888 5 Li pz 132 -3.609262 7 Li px - 74 3.167066 5 Li px 134 3.179456 7 Li pz - 75 3.079275 5 Li py 133 2.992847 7 Li py + 14 25.199644 1 Li s 73 -19.920250 5 Li s + 131 -19.644475 7 Li s 102 15.057778 6 Li s + 76 -3.744105 5 Li pz 132 -3.684606 7 Li px + 75 2.866152 5 Li py 104 2.808479 6 Li py + 133 2.794240 7 Li py 134 2.772922 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.364113D-02 - MO Center= -7.8D-01, -7.2D-01, -7.8D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.315667D-02 + MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.475036 1 Li s 102 -18.284917 6 Li s - 131 -10.171122 7 Li s 73 -10.065374 5 Li s - 16 5.839484 1 Li py 74 3.934039 5 Li px - 134 3.934893 7 Li pz 17 2.715470 1 Li pz - 15 2.700881 1 Li px 104 -2.694943 6 Li py + 14 44.242140 1 Li s 102 -16.685021 6 Li s + 131 -13.324854 7 Li s 73 -13.102889 5 Li s + 16 6.359543 1 Li py 74 4.229587 5 Li px + 134 4.249281 7 Li pz 17 2.796164 1 Li pz + 15 2.763594 1 Li px 104 -2.191112 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.102946D-02 - MO Center= 1.6D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.075268D-02 + MO Center= 1.5D+00, -1.9D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.308723 6 Li pz 103 4.256834 6 Li px - 74 -2.594381 5 Li px 134 2.588975 7 Li pz - 17 1.884189 1 Li pz 15 -1.845101 1 Li px - 101 1.433332 6 Li pz 99 -1.411082 6 Li px - 131 1.307735 7 Li s 73 -1.290051 5 Li s + 73 5.167351 5 Li s 131 -5.042212 7 Li s + 103 -4.524253 6 Li px 105 4.544775 6 Li pz + 134 -1.984202 7 Li pz 74 1.970083 5 Li px + 132 -1.831467 7 Li px 76 1.795776 5 Li pz + 101 -1.267644 6 Li pz 99 1.255140 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.817345D-02 - MO Center= -8.1D-01, -9.0D-01, -8.0D-01, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.735545D-02 + MO Center= -9.9D-01, -9.3D-01, -1.0D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.856219 1 Li s 102 -23.321253 6 Li s - 73 -8.241103 5 Li s 131 -7.618545 7 Li s - 15 7.009619 1 Li px 17 6.785465 1 Li pz - 103 4.740179 6 Li px 105 4.603396 6 Li pz - 10 -3.339878 1 Li s 98 1.962566 6 Li s + 14 39.738622 1 Li s 102 -22.447290 6 Li s + 73 -9.752601 5 Li s 15 7.255604 1 Li px + 131 -6.869248 7 Li s 17 6.550476 1 Li pz + 103 4.520049 6 Li px 105 4.194393 6 Li pz + 10 -3.229487 1 Li s 76 -2.235289 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.750041D-02 - MO Center= -1.1D+00, 1.3D+00, -1.1D+00, r^2= 8.9D+01 + Vector 36 Occ=0.000000D+00 E=-2.685646D-02 + MO Center= -1.0D+00, 1.2D+00, -9.9D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.066481 5 Li s 131 -29.185055 7 Li s - 76 6.006966 5 Li pz 132 -6.000679 7 Li px - 17 5.767268 1 Li pz 15 -5.555249 1 Li px - 75 -4.165606 5 Li py 133 4.131506 7 Li py - 134 3.982004 7 Li pz 74 -3.874840 5 Li px + 131 -27.165040 7 Li s 73 26.274715 5 Li s + 132 -5.837971 7 Li px 17 5.755667 1 Li pz + 76 5.667881 5 Li pz 15 -4.935960 1 Li px + 134 3.748045 7 Li pz 133 3.671683 7 Li py + 75 -3.647991 5 Li py 74 -3.597918 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.401584D-02 - MO Center= 1.5D+00, -8.6D-01, 1.4D+00, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.294690D-02 + MO Center= 2.1D-01, -6.9D-02, 2.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.184034 6 Li s 14 -8.342942 1 Li s - 73 -6.791639 5 Li s 131 -6.679012 7 Li s - 10 5.074954 1 Li s 103 -4.562101 6 Li px - 105 -4.497633 6 Li pz 69 -4.354422 5 Li s - 127 -4.366214 7 Li s 33 2.026631 2 H s + 14 19.874238 1 Li s 10 9.752655 1 Li s + 73 -7.878441 5 Li s 131 -7.872833 7 Li s + 69 -4.804981 5 Li s 127 -4.799512 7 Li s + 102 -4.050187 6 Li s 98 -3.596922 6 Li s + 12 2.743091 1 Li py 16 2.291189 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.280118D-02 - MO Center= 2.6D-01, -5.5D-01, 2.6D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.226378D-02 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.718391 1 Li s 102 -42.471150 6 Li s - 10 8.956124 1 Li s 103 7.251120 6 Li px - 105 7.137239 6 Li pz 15 5.839596 1 Li px - 17 5.769450 1 Li pz 11 2.596444 1 Li px - 13 2.575948 1 Li pz 127 -2.131577 7 Li s + 102 50.487696 6 Li s 14 -44.273000 1 Li s + 103 -9.062111 6 Li px 105 -8.914591 6 Li pz + 15 -5.801259 1 Li px 17 -5.730986 1 Li pz + 10 -4.632470 1 Li s 73 -2.879668 5 Li s + 131 -2.850839 7 Li s 53 2.634620 4 H s - Vector 39 Occ=0.000000D+00 E=-2.047330D-02 - MO Center= -6.9D-02, 1.2D+00, -8.2D-02, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.977739D-02 + MO Center= -1.9D-01, 1.4D+00, -1.7D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.588002 7 Li s 73 14.466568 5 Li s - 17 6.831033 1 Li pz 15 -6.678844 1 Li px - 69 -4.764210 5 Li s 127 4.745510 7 Li s - 75 -3.273949 5 Li py 133 3.260754 7 Li py - 13 -2.979583 1 Li pz 134 2.992313 7 Li pz + 131 -17.819456 7 Li s 73 17.681180 5 Li s + 17 7.848420 1 Li pz 15 -7.679029 1 Li px + 127 4.746774 7 Li s 69 -4.711964 5 Li s + 75 -3.750394 5 Li py 133 3.736470 7 Li py + 134 3.405569 7 Li pz 74 -3.329394 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.930804D-02 - MO Center= 8.8D-01, -7.1D-01, 8.7D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.873759D-02 + MO Center= 7.6D-01, -4.8D-01, 7.6D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.418824 1 Li s 102 -16.820798 6 Li s - 73 -14.282778 5 Li s 131 -14.346317 7 Li s - 98 -8.050600 6 Li s 16 5.474784 1 Li py - 15 4.918901 1 Li px 17 4.837866 1 Li pz - 134 3.349140 7 Li pz 74 3.314786 5 Li px + 14 45.026774 1 Li s 102 -16.268920 6 Li s + 73 -14.433455 5 Li s 131 -14.421871 7 Li s + 98 -7.454351 6 Li s 16 5.827867 1 Li py + 15 4.345442 1 Li px 17 4.239495 1 Li pz + 134 3.416078 7 Li pz 74 3.396735 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.275773D-02 - MO Center= -6.1D-01, 2.5D-01, -6.0D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.319329D-02 + MO Center= -5.6D-01, 1.5D-01, -5.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.260927 6 Li s 14 -8.121504 1 Li s - 73 -8.020459 5 Li s 131 -7.975097 7 Li s - 98 5.162453 6 Li s 43 3.309721 3 H s - 103 -3.249221 6 Li px 105 -3.200273 6 Li pz - 15 -2.610528 1 Li px 17 -2.575084 1 Li pz + 102 22.884229 6 Li s 14 -9.616636 1 Li s + 73 -7.066197 5 Li s 131 -6.989021 7 Li s + 98 5.905690 6 Li s 43 3.446674 3 H s + 103 -3.123464 6 Li px 105 -3.088658 6 Li pz + 15 -2.801389 1 Li px 17 -2.764174 1 Li pz - Vector 42 Occ=0.000000D+00 E= 8.558981D-04 - MO Center= -4.3D-01, -1.6D+00, -4.4D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.192965D-03 + MO Center= -4.5D-01, -1.6D+00, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.213411 5 Li s 131 -11.267005 7 Li s - 17 5.697194 1 Li pz 15 -5.563652 1 Li px - 75 -2.000169 5 Li py 133 2.004562 7 Li py - 33 -1.942261 2 H s 53 1.939727 4 H s - 101 1.438108 6 Li pz 99 -1.406671 6 Li px + 131 -11.584891 7 Li s 73 11.495581 5 Li s + 17 6.092139 1 Li pz 15 -5.932202 1 Li px + 133 2.123546 7 Li py 75 -2.111912 5 Li py + 33 -1.595222 2 H s 53 1.598488 4 H s + 101 1.379563 6 Li pz 134 1.354021 7 Li pz - Vector 43 Occ=0.000000D+00 E= 3.010945D-03 - MO Center= -4.8D-02, -3.4D-01, -4.6D-02, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 3.845748D-03 + MO Center= -1.5D-01, -5.0D-01, -1.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.413678 1 Li s 73 -10.695580 5 Li s - 131 -10.711865 7 Li s 10 6.856912 1 Li s - 102 5.077163 6 Li s 69 -4.822279 5 Li s - 127 -4.819563 7 Li s 16 3.127572 1 Li py - 98 -2.898254 6 Li s 53 2.119518 4 H s + 14 12.270629 1 Li s 131 -7.694975 7 Li s + 73 -7.553150 5 Li s 10 6.622964 1 Li s + 69 -4.749533 5 Li s 127 -4.751538 7 Li s + 102 4.104299 6 Li s 98 -2.926411 6 Li s + 16 2.845371 1 Li py 53 2.177887 4 H s - Vector 44 Occ=0.000000D+00 E= 5.307901D-03 - MO Center= -3.3D-01, 8.1D-02, -3.2D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.537725D-03 + MO Center= -1.9D-01, -2.8D-02, -1.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.288726 1 Li s 73 -13.291874 5 Li s - 131 -13.159326 7 Li s 76 -2.774639 5 Li pz - 132 -2.740381 7 Li px 15 2.555141 1 Li px - 17 2.477930 1 Li pz 75 2.220410 5 Li py - 133 2.173945 7 Li py 134 2.142801 7 Li pz + 14 30.610851 1 Li s 73 -15.938998 5 Li s + 131 -15.840499 7 Li s 76 -3.232147 5 Li pz + 132 -3.202787 7 Li px 16 2.884403 1 Li py + 98 -2.870877 6 Li s 15 2.643845 1 Li px + 17 2.566209 1 Li pz 134 2.506417 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.177933D-02 - MO Center= -8.9D-01, -1.6D+00, -8.9D-01, r^2= 3.1D+01 + Vector 45 Occ=0.000000D+00 E= 1.258142D-02 + MO Center= -8.9D-01, -7.9D-01, -9.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.541981 5 Li s 131 -6.535569 7 Li s - 33 -4.578277 2 H s 53 4.560001 4 H s - 13 1.689327 1 Li pz 11 -1.636391 1 Li px - 105 1.614942 6 Li pz 103 -1.586813 6 Li px - 75 -1.263303 5 Li py 133 1.259254 7 Li py + 69 1.400208 5 Li s 127 -1.381081 7 Li s + 72 1.198642 5 Li pz 128 -1.169101 7 Li px + 11 -1.155792 1 Li px 13 1.148551 1 Li pz + 133 0.887512 7 Li py 75 -0.882910 5 Li py + 105 0.834562 6 Li pz 103 -0.780792 6 Li px - Vector 46 Occ=0.000000D+00 E= 1.334551D-02 - MO Center= -2.9D-01, -4.7D-01, -3.2D-01, r^2= 3.2D+01 + Vector 46 Occ=0.000000D+00 E= 1.498354D-02 + MO Center= -2.8D-01, -1.4D+00, -3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.077982 5 Li s 131 -5.968767 7 Li s - 33 -3.746692 2 H s 53 3.730025 4 H s - 69 -2.571277 5 Li s 127 2.514879 7 Li s - 76 1.288990 5 Li pz 132 -1.235984 7 Li px - 134 1.228882 7 Li pz 15 -1.216718 1 Li px + 73 11.454789 5 Li s 131 -10.891573 7 Li s + 33 -6.247851 2 H s 53 6.219304 4 H s + 69 -2.591652 5 Li s 76 2.079324 5 Li pz + 15 -2.027635 1 Li px 127 1.930763 7 Li s + 17 1.920779 1 Li pz 132 -1.816028 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.541874D-02 - MO Center= 7.6D-02, 1.9D-01, 8.3D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.533989D-02 + MO Center= 9.0D-03, 2.9D-01, 9.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.382269 1 Li s 102 -7.443475 6 Li s - 131 4.376416 7 Li s 73 4.216870 5 Li s - 127 -3.645587 7 Li s 69 -3.570658 5 Li s - 98 -3.370606 6 Li s 11 2.892323 1 Li px - 13 2.843916 1 Li pz 12 2.154995 1 Li py + 10 9.902921 1 Li s 102 -4.866841 6 Li s + 131 4.629761 7 Li s 127 -3.952759 7 Li s + 98 -3.911402 6 Li s 69 -3.541004 5 Li s + 11 2.965714 1 Li px 73 2.806597 5 Li s + 13 2.727207 1 Li pz 12 2.314624 1 Li py - Vector 48 Occ=0.000000D+00 E= 2.193782D-02 - MO Center= -7.5D-01, -4.5D-01, -7.5D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.196893D-02 + MO Center= -8.9D-01, -4.9D-01, -9.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.552948 1 Li s 131 -6.592826 7 Li s - 73 -6.538667 5 Li s 98 -4.985666 6 Li s - 102 4.815696 6 Li s 69 -2.863147 5 Li s - 127 -2.863120 7 Li s 16 2.418727 1 Li py - 33 2.190781 2 H s 53 2.183917 4 H s + 14 12.678101 1 Li s 131 -6.625662 7 Li s + 73 -6.503340 5 Li s 98 -4.693647 6 Li s + 69 -3.080523 5 Li s 127 -3.070369 7 Li s + 102 2.693241 6 Li s 16 2.644470 1 Li py + 15 2.361893 1 Li px 17 2.372992 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.743630D-02 - MO Center= 2.5D-01, -1.0D+00, 2.6D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.782045D-02 + MO Center= 3.1D-01, -9.5D-01, 3.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.770546 6 Li s 98 -13.992456 6 Li s - 131 -6.987174 7 Li s 73 -6.829005 5 Li s - 14 -6.692865 1 Li s 10 5.454384 1 Li s - 103 -3.416225 6 Li px 105 -3.330017 6 Li pz - 33 3.184786 2 H s 53 3.142063 4 H s + 102 21.735690 6 Li s 98 -13.994339 6 Li s + 14 -10.127979 1 Li s 73 -5.726035 5 Li s + 131 -5.730691 7 Li s 10 5.391418 1 Li s + 103 -3.564137 6 Li px 105 -3.528755 6 Li pz + 33 3.164045 2 H s 53 3.135474 4 H s - Vector 50 Occ=0.000000D+00 E= 2.909641D-02 - MO Center= 4.0D-01, -7.8D-01, 3.8D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.813764D-02 + MO Center= 2.2D-01, -6.6D-01, 2.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.528241 5 Li s 131 -8.512805 7 Li s - 105 2.877095 6 Li pz 69 -2.832255 5 Li s - 103 -2.828734 6 Li px 127 2.813284 7 Li s - 101 -2.050576 6 Li pz 76 2.024744 5 Li pz - 132 -2.032710 7 Li px 99 1.995764 6 Li px + 131 -7.234230 7 Li s 73 7.168940 5 Li s + 103 -2.680223 6 Li px 105 2.657295 6 Li pz + 127 2.524807 7 Li s 69 -2.489824 5 Li s + 99 1.935297 6 Li px 101 -1.943860 6 Li pz + 132 -1.892701 7 Li px 76 1.864923 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.654285D-02 - MO Center= -1.3D+00, -7.3D-02, 1.5D-02, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.576811D-02 + MO Center= -5.1D-01, -3.9D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 23.624136 7 Li s 73 -17.663382 5 Li s - 14 -7.679727 1 Li s 17 -6.018560 1 Li pz - 15 5.082000 1 Li px 33 -4.816311 2 H s - 69 4.271649 5 Li s 134 -4.062389 7 Li pz - 10 3.268559 1 Li s 133 -3.021526 7 Li py + 14 13.635281 1 Li s 131 -5.849053 7 Li s + 10 -5.773114 1 Li s 33 4.870399 2 H s + 73 -4.859630 5 Li s 53 4.756934 4 H s + 102 -2.616588 6 Li s 98 2.324251 6 Li s + 69 -2.304487 5 Li s 127 -2.155523 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.656719D-02 - MO Center= 6.2D-02, -2.8D-01, -1.2D+00, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.609601D-02 + MO Center= -6.3D-01, -4.3D-02, -6.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.202767 5 Li s 14 -12.806092 1 Li s - 131 -7.287926 7 Li s 53 -5.599084 4 H s - 10 5.477324 1 Li s 15 -3.958451 1 Li px - 127 3.726534 7 Li s 74 -3.200820 5 Li px - 33 -2.847808 2 H s 17 2.618541 1 Li pz + 73 23.920257 5 Li s 131 -23.776475 7 Li s + 17 6.598019 1 Li pz 15 -6.514359 1 Li px + 127 3.898314 7 Li s 69 -3.779936 5 Li s + 74 -3.586976 5 Li px 134 3.604750 7 Li pz + 75 -3.154946 5 Li py 133 3.107171 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.983248D-02 - MO Center= -2.9D-01, -1.8D+00, -3.0D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.996252D-02 + MO Center= -2.3D-01, -1.8D+00, -2.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.940579 1 Li s 102 -12.405864 6 Li s - 73 -11.895701 5 Li s 131 -11.724905 7 Li s - 10 -5.355207 1 Li s 15 3.962756 1 Li px - 17 3.865774 1 Li pz 16 2.446045 1 Li py - 103 2.295538 6 Li px 105 2.261497 6 Li pz + 14 37.841946 1 Li s 102 -13.391779 6 Li s + 73 -11.860960 5 Li s 131 -11.709744 7 Li s + 10 -4.417231 1 Li s 15 3.760380 1 Li px + 17 3.670520 1 Li pz 16 2.683071 1 Li py + 98 -2.677044 6 Li s 103 2.366942 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.966020D-02 - MO Center= -4.3D-01, -8.6D-01, -4.2D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.919923D-02 + MO Center= -5.8D-01, -9.9D-01, -5.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.389054 1 Li s 10 -11.651959 1 Li s - 73 -8.434912 5 Li s 131 -8.442426 7 Li s - 69 4.782318 5 Li s 127 4.789131 7 Li s - 33 -2.936261 2 H s 53 -2.946120 4 H s - 16 2.646285 1 Li py 98 2.652689 6 Li s + 14 22.866735 1 Li s 10 -12.589616 1 Li s + 73 -9.853054 5 Li s 131 -9.860891 7 Li s + 69 4.755613 5 Li s 127 4.769805 7 Li s + 16 3.036378 1 Li py 98 2.579569 6 Li s + 53 -2.553779 4 H s 33 -2.532817 2 H s - Vector 55 Occ=0.000000D+00 E= 5.425833D-02 - MO Center= -9.0D-01, -5.5D-01, -8.9D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.499076D-02 + MO Center= -9.0D-01, -5.8D-01, -8.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.731471 1 Li s 102 -11.246273 6 Li s - 69 -3.846310 5 Li s 127 -3.852335 7 Li s - 98 3.532954 6 Li s 10 3.189208 1 Li s - 12 3.092139 1 Li py 15 2.804090 1 Li px - 17 2.767502 1 Li pz 103 1.956853 6 Li px + 14 15.611521 1 Li s 102 -12.092068 6 Li s + 127 -3.920962 7 Li s 69 -3.873345 5 Li s + 10 3.664586 1 Li s 12 3.263629 1 Li py + 98 3.247998 6 Li s 15 2.955720 1 Li px + 17 2.895654 1 Li pz 103 2.077302 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.822706D-02 - MO Center= 2.8D-01, -5.6D-01, 2.8D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.954158D-02 + MO Center= 3.5D-01, -4.8D-01, 3.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.497344 7 Li s 73 10.441067 5 Li s - 33 -4.690686 2 H s 53 4.656198 4 H s - 127 3.461736 7 Li s 69 -3.435819 5 Li s - 76 2.162205 5 Li pz 132 -2.149822 7 Li px - 17 2.010606 1 Li pz 15 -1.980012 1 Li px + 131 -10.936521 7 Li s 73 10.790675 5 Li s + 33 -4.660109 2 H s 53 4.630077 4 H s + 69 -3.839237 5 Li s 127 3.815531 7 Li s + 17 2.437727 1 Li pz 15 -2.341827 1 Li px + 76 2.154548 5 Li pz 132 -2.151857 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.717493D-02 - MO Center= -5.2D-01, -9.6D-01, -5.3D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.814710D-02 + MO Center= -5.0D-01, -9.5D-01, -5.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.172627 4 H s 33 8.130297 2 H s - 14 -6.037728 1 Li s 98 -3.661826 6 Li s - 69 -3.054245 5 Li s 127 -2.947226 7 Li s - 73 2.748180 5 Li s 131 2.574572 7 Li s - 43 -2.032242 3 H s 150 1.951363 8 H s + 33 8.277679 2 H s 53 8.291952 4 H s + 14 -5.567733 1 Li s 98 -4.173002 6 Li s + 127 -3.001437 7 Li s 69 -2.975977 5 Li s + 73 2.743478 5 Li s 131 2.736253 7 Li s + 43 -2.092101 3 H s 150 2.061303 8 H s - Vector 58 Occ=0.000000D+00 E= 6.829621D-02 - MO Center= -8.6D-01, -8.3D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 6.960308D-02 + MO Center= -8.7D-01, -9.1D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.184425 7 Li s 73 -5.136167 5 Li s - 127 -4.773721 7 Li s 69 4.726917 5 Li s - 11 -3.153063 1 Li px 13 3.167077 1 Li pz - 17 -2.824272 1 Li pz 15 2.777266 1 Li px - 70 -1.822411 5 Li px 130 1.830794 7 Li pz + 73 5.104018 5 Li s 131 -5.079277 7 Li s + 69 -4.588668 5 Li s 127 4.557969 7 Li s + 13 -3.314160 1 Li pz 11 3.262342 1 Li px + 17 2.893006 1 Li pz 15 -2.836283 1 Li px + 130 -1.775528 7 Li pz 70 1.762225 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.419915D-02 - MO Center= 2.8D-01, 2.0D+00, 2.9D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.405580D-02 + MO Center= 3.0D-01, 2.0D+00, 3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.249109 6 Li s 14 -21.423866 1 Li s - 43 5.057074 3 H s 150 -4.956484 8 H s - 103 -3.970689 6 Li px 105 -3.916425 6 Li pz - 15 -2.921550 1 Li px 17 -2.905847 1 Li pz - 149 2.466704 8 H s 42 -2.439844 3 H s + 102 25.459530 6 Li s 14 -21.286848 1 Li s + 43 5.126974 3 H s 150 -5.038376 8 H s + 103 -4.008516 6 Li px 105 -3.954312 6 Li pz + 15 -2.839455 1 Li px 17 -2.821577 1 Li pz + 149 2.476869 8 H s 42 -2.451087 3 H s - Vector 60 Occ=0.000000D+00 E= 9.278756D-02 - MO Center= 2.9D-01, -7.9D-01, 2.9D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.367160D-02 + MO Center= 3.1D-01, -7.9D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.987743 1 Li s 98 -7.166473 6 Li s - 10 5.342256 1 Li s 73 -4.470123 5 Li s - 131 -4.461492 7 Li s 102 -3.153787 6 Li s - 33 2.965699 2 H s 53 2.948888 4 H s - 127 -2.812972 7 Li s 69 -2.797324 5 Li s + 14 13.460426 1 Li s 98 -7.583542 6 Li s + 10 5.780088 1 Li s 73 -4.924310 5 Li s + 131 -4.895789 7 Li s 33 2.825130 2 H s + 53 2.791371 4 H s 127 -2.799634 7 Li s + 69 -2.767261 5 Li s 102 -2.695553 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.151806D-01 - MO Center= -2.3D-01, -4.9D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.173971D-01 + MO Center= -2.2D-01, -5.2D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.899630 6 Li s 14 2.744580 1 Li s - 143 -0.717000 7 Li dxz 53 0.712238 4 H s - 85 -0.707413 5 Li dxz 33 0.693822 2 H s - 94 -0.675050 6 Li s 15 0.552112 1 Li px - 17 0.540549 1 Li pz 32 0.532145 2 H s + 14 3.477449 1 Li s 102 -3.100532 6 Li s + 53 0.730470 4 H s 94 -0.715728 6 Li s + 143 -0.678901 7 Li dxz 33 0.674638 2 H s + 85 -0.674383 5 Li dxz 15 0.642955 1 Li px + 17 0.627816 1 Li pz 103 0.562692 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.195097D-01 - MO Center= -4.1D-01, -2.0D-01, -4.0D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.196822D-01 + MO Center= -4.9D-01, -1.8D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.984228 4 H s 32 0.974954 2 H s - 53 0.921841 4 H s 33 -0.906528 2 H s - 13 0.573918 1 Li pz 11 -0.558776 1 Li px - 73 -0.548980 5 Li s 131 0.550521 7 Li s - 83 -0.514939 5 Li dxx 146 0.508209 7 Li dzz + 52 -0.979669 4 H s 32 0.960973 2 H s + 53 0.684268 4 H s 33 -0.678206 2 H s + 131 0.595480 7 Li s 73 -0.588112 5 Li s + 13 0.537005 1 Li pz 11 -0.526233 1 Li px + 83 -0.512369 5 Li dxx 146 0.511881 7 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.329763D-01 - MO Center= -5.0D-01, -6.6D-01, -5.1D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.342370D-01 + MO Center= 6.5D-02, -7.9D-01, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.933743 1 Li s 98 -3.111372 6 Li s - 127 -2.141935 7 Li s 69 -2.127286 5 Li s - 102 1.974116 6 Li s 33 1.927896 2 H s - 53 1.827336 4 H s 14 -1.788837 1 Li s - 6 -1.060742 1 Li s 11 0.999018 1 Li px + 33 4.386979 2 H s 53 -4.259470 4 H s + 131 1.149302 7 Li s 73 -1.131111 5 Li s + 11 0.840894 1 Li px 13 -0.787351 1 Li pz + 127 -0.754232 7 Li s 32 -0.716996 2 H s + 52 0.709308 4 H s 116 0.655873 6 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.370467D-01 - MO Center= 5.1D-02, -7.7D-01, 4.9D-02, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.352174D-01 + MO Center= -5.5D-01, -6.7D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.139131 4 H s 33 4.116756 2 H s - 73 -1.061187 5 Li s 131 1.064247 7 Li s - 13 -0.770314 1 Li pz 11 0.737830 1 Li px - 69 0.635680 5 Li s 116 0.634532 6 Li dyz - 113 -0.625007 6 Li dxy 127 -0.594206 7 Li s + 10 5.209767 1 Li s 98 -3.232104 6 Li s + 69 -2.188157 5 Li s 127 -2.153490 7 Li s + 53 1.941754 4 H s 102 1.721810 6 Li s + 14 -1.694752 1 Li s 33 1.686656 2 H s + 6 -1.100015 1 Li s 13 1.022865 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.697969D-01 - MO Center= 4.1D-01, -5.3D-01, -7.7D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.695582D-01 + MO Center= 9.5D-02, -5.1D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.962866 4 H s 131 -2.257578 7 Li s - 10 2.146305 1 Li s 102 1.152453 6 Li s - 33 -1.144160 2 H s 127 -1.010048 7 Li s - 65 -0.835906 5 Li s 86 -0.839205 5 Li dyy - 69 -0.827238 5 Li s 98 -0.828468 6 Li s + 53 2.714949 4 H s 131 -2.000765 7 Li s + 33 -1.881657 2 H s 73 1.144357 5 Li s + 10 1.050692 1 Li s 86 -0.741015 5 Li dyy + 142 -0.737850 7 Li dxy 65 -0.715504 5 Li s + 87 0.700967 5 Li dyz 130 0.632322 7 Li pz - Vector 66 Occ=0.000000D+00 E= 1.699090D-01 - MO Center= -7.3D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.699469D-01 + MO Center= -4.9D-01, -6.1D-01, 9.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.061107 1 Li s 33 2.808303 2 H s - 73 -2.381025 5 Li s 102 2.179995 6 Li s - 69 -1.794650 5 Li s 127 -1.692237 7 Li s - 98 -1.555497 6 Li s 14 1.289380 1 Li s - 12 1.267147 1 Li py 94 -0.992987 6 Li s + 10 4.976363 1 Li s 33 2.409979 2 H s + 73 -2.356178 5 Li s 102 2.347503 6 Li s + 98 -2.219811 6 Li s 69 -2.025401 5 Li s + 127 -1.984856 7 Li s 14 1.932373 1 Li s + 131 -1.697543 7 Li s 12 1.505482 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.774777D-01 - MO Center= -2.2D-01, -2.7D-01, -2.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.766781D-01 + MO Center= -2.6D-01, -2.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.971891 5 Li s 131 -1.951288 7 Li s - 33 -1.212513 2 H s 53 1.190455 4 H s - 85 -0.921538 5 Li dxz 143 0.919550 7 Li dxz - 17 0.831468 1 Li pz 15 -0.821009 1 Li px - 84 -0.694717 5 Li dxy 145 0.691322 7 Li dyz + 73 2.071094 5 Li s 131 -2.064706 7 Li s + 33 -1.171611 2 H s 53 1.169018 4 H s + 17 0.921102 1 Li pz 15 -0.910878 1 Li px + 85 -0.894029 5 Li dxz 143 0.893062 7 Li dxz + 84 -0.691797 5 Li dxy 145 0.693242 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 2.084036D-01 - MO Center= -2.9D-01, -7.9D-01, -2.8D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.079261D-01 + MO Center= -1.7D-01, -9.0D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.148121 1 Li s 14 2.381780 1 Li s - 69 -1.671521 5 Li s 127 -1.656452 7 Li s - 11 1.218896 1 Li px 13 1.204905 1 Li pz - 131 -1.184314 7 Li s 73 -1.171822 5 Li s - 33 1.150006 2 H s 53 1.140598 4 H s + 10 4.550514 1 Li s 14 2.748299 1 Li s + 69 -1.966133 5 Li s 127 -1.933510 7 Li s + 98 -1.723643 6 Li s 131 -1.656365 7 Li s + 33 1.631622 2 H s 73 -1.636193 5 Li s + 53 1.617160 4 H s 11 1.238992 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.097208D-01 - MO Center= -4.0D-01, -7.6D-01, -4.3D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.110480D-01 + MO Center= -4.4D-01, -7.9D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.956182 2 H s 53 -1.904559 4 H s - 69 -1.049887 5 Li s 127 1.025425 7 Li s - 84 -1.017196 5 Li dxy 145 1.019624 7 Li dyz - 9 -0.803393 1 Li pz 7 0.785261 1 Li px - 101 -0.745920 6 Li pz 99 0.725500 6 Li px + 33 2.152119 2 H s 53 -2.070950 4 H s + 84 -1.052865 5 Li dxy 69 -1.046921 5 Li s + 145 1.049108 7 Li dyz 127 0.992894 7 Li s + 9 -0.881972 1 Li pz 7 0.864593 1 Li px + 101 -0.767446 6 Li pz 15 0.748539 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.132337D-01 - MO Center= 6.5D-02, -1.1D+00, 8.0D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.129472D-01 + MO Center= -1.7D-02, -9.6D-01, 3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.116356 4 H s 33 3.082038 2 H s - 14 2.606127 1 Li s 127 -1.897827 7 Li s - 69 -1.873676 5 Li s 98 -1.583690 6 Li s - 73 -1.428163 5 Li s 131 -1.434190 7 Li s - 94 -1.399448 6 Li s 114 1.360736 6 Li dxz + 53 2.965263 4 H s 14 2.941514 1 Li s + 33 2.868639 2 H s 127 -1.795147 7 Li s + 69 -1.740236 5 Li s 98 -1.532053 6 Li s + 94 -1.383264 6 Li s 131 -1.317331 7 Li s + 73 -1.285552 5 Li s 114 1.289536 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.243572D-01 - MO Center= 3.0D-01, -1.1D+00, 2.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.234028D-01 + MO Center= 2.1D-01, -1.0D+00, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.982088 6 Li s 102 -3.424536 6 Li s - 73 2.305215 5 Li s 131 2.288955 7 Li s - 69 -1.735708 5 Li s 127 -1.723326 7 Li s - 33 -1.666803 2 H s 53 -1.627317 4 H s - 14 -1.272559 1 Li s 10 1.236192 1 Li s + 98 4.830564 6 Li s 102 -3.154092 6 Li s + 73 1.885101 5 Li s 131 1.876468 7 Li s + 69 -1.829755 5 Li s 127 -1.824076 7 Li s + 33 -1.353590 2 H s 53 -1.324015 4 H s + 10 1.203157 1 Li s 99 -1.179544 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.343224D-01 - MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.364486D-01 + MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.892554 2 H s 53 -1.898674 4 H s - 32 1.714866 2 H s 52 -1.721026 4 H s - 131 1.330210 7 Li s 73 -1.309804 5 Li s - 24 1.292534 1 Li dxx 29 -1.288547 1 Li dzz - 127 -0.839906 7 Li s 97 -0.824113 6 Li pz + 33 2.068874 2 H s 53 -2.054836 4 H s + 32 2.013456 2 H s 52 -2.009676 4 H s + 131 1.642051 7 Li s 73 -1.626469 5 Li s + 24 1.342077 1 Li dxx 29 -1.336937 1 Li dzz + 127 -1.134185 7 Li s 69 1.112400 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.483496D-01 - MO Center= 8.5D-03, -9.2D-01, 5.5D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.505874D-01 + MO Center= 5.6D-03, -1.0D+00, 2.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.648495 1 Li s 98 -4.433930 6 Li s - 33 3.762420 2 H s 53 3.744863 4 H s - 10 -2.518709 1 Li s 73 -1.882156 5 Li s - 131 -1.873973 7 Li s 6 -1.665768 1 Li s - 102 -1.572696 6 Li s 32 1.491411 2 H s + 14 5.863076 1 Li s 98 -4.754172 6 Li s + 33 3.648278 2 H s 53 3.636708 4 H s + 102 -2.027281 6 Li s 10 -1.869607 1 Li s + 6 -1.811561 1 Li s 131 -1.785833 7 Li s + 73 -1.776739 5 Li s 114 1.360799 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.601178D-01 - MO Center= 2.1D-01, -7.2D-01, 2.0D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.571280D-01 + MO Center= 7.4D-02, -6.7D-01, 7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.330271 7 Li s 69 2.316424 5 Li s - 53 -1.884629 4 H s 33 1.850253 2 H s - 131 1.329014 7 Li s 73 -1.297811 5 Li s - 87 -1.161525 5 Li dyz 142 1.152625 7 Li dxy - 116 1.093948 6 Li dyz 113 -1.081053 6 Li dxy + 127 -2.144744 7 Li s 69 2.120755 5 Li s + 53 -1.876066 4 H s 33 1.824123 2 H s + 131 1.204067 7 Li s 73 -1.168248 5 Li s + 87 -1.032391 5 Li dyz 113 -1.025313 6 Li dxy + 116 1.029750 6 Li dyz 142 1.021745 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.817810D-01 - MO Center= -2.9D-03, -9.3D-01, -5.0D-03, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.834839D-01 + MO Center= -3.9D-02, -8.4D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.275959 1 Li s 33 -3.336213 2 H s - 53 -3.328110 4 H s 102 -3.174104 6 Li s - 32 -2.861169 2 H s 52 -2.848411 4 H s - 94 1.640582 6 Li s 11 1.550484 1 Li px - 13 1.533343 1 Li pz 98 -1.538941 6 Li s + 10 6.273496 1 Li s 102 -4.507733 6 Li s + 33 -3.720299 2 H s 53 -3.723670 4 H s + 14 3.451443 1 Li s 32 -2.601917 2 H s + 52 -2.601463 4 H s 94 1.946069 6 Li s + 11 1.530543 1 Li px 13 1.513346 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.831648D-01 - MO Center= -7.0D-01, -7.5D-01, -6.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.855858D-01 + MO Center= -6.0D-01, -8.4D-01, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.204238 1 Li s 73 -3.556172 5 Li s - 131 -3.563907 7 Li s 102 -2.893025 6 Li s - 32 1.486871 2 H s 52 1.485908 4 H s - 98 1.272404 6 Li s 27 1.256379 1 Li dyy - 15 1.068060 1 Li px 17 1.058022 1 Li pz + 14 11.268837 1 Li s 131 -4.083383 7 Li s + 73 -4.058144 5 Li s 102 -2.764043 6 Li s + 32 2.236657 2 H s 52 2.238659 4 H s + 10 -1.718508 1 Li s 27 1.410687 1 Li dyy + 15 1.166761 1 Li px 17 1.160581 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.159799D-01 - MO Center= -1.7D-02, -5.8D-01, -1.2D-02, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.143188D-01 + MO Center= 2.6D-01, -9.9D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.868758 1 Li s 102 -6.200190 6 Li s - 10 -5.151275 1 Li s 94 4.225885 6 Li s - 98 3.818373 6 Li s 95 -2.963787 6 Li px - 97 -2.880431 6 Li pz 6 -2.805916 1 Li s - 123 2.682712 7 Li s 65 2.660095 5 Li s + 102 -9.200336 6 Li s 14 9.117946 1 Li s + 10 -5.528026 1 Li s 94 5.233077 6 Li s + 98 4.481185 6 Li s 95 -3.888937 6 Li px + 97 -3.789151 6 Li pz 6 -3.397099 1 Li s + 7 -3.297625 1 Li px 9 -3.254287 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.214393D-01 - MO Center= 2.0D-01, 7.2D-01, 2.0D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.216895D-01 + MO Center= -5.4D-02, 1.2D+00, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.531066 6 Li s 14 -3.052491 1 Li s - 94 -2.855577 6 Li s 131 -2.380925 7 Li s - 73 -2.222944 5 Li s 97 2.195747 6 Li pz - 95 2.141835 6 Li px 7 1.769957 1 Li px - 9 1.743725 1 Li pz 98 -1.579434 6 Li s + 102 3.840838 6 Li s 131 -2.880708 7 Li s + 73 -2.399276 5 Li s 123 1.730038 7 Li s + 65 1.488849 5 Li s 127 1.458878 7 Li s + 26 1.312270 1 Li dxz 42 -1.313740 3 H s + 69 1.297673 5 Li s 149 -1.211120 8 H s - Vector 79 Occ=0.000000D+00 E= 3.219749D-01 - MO Center= 1.4D-01, -8.7D-01, 1.2D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.224896D-01 + MO Center= 1.4D-01, -9.2D-01, 8.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.547355 2 H s 52 -5.552990 4 H s - 73 -4.355994 5 Li s 131 4.260812 7 Li s - 33 3.595587 2 H s 53 -3.595088 4 H s - 95 2.978556 6 Li px 97 -2.973552 6 Li pz - 65 2.376503 5 Li s 123 -2.341364 7 Li s + 52 -5.574376 4 H s 32 5.500449 2 H s + 73 -4.698824 5 Li s 131 4.413431 7 Li s + 53 -3.907252 4 H s 33 3.864867 2 H s + 95 3.139481 6 Li px 97 -3.114780 6 Li pz + 65 2.473641 5 Li s 123 -2.276804 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.429116D-01 - MO Center= 1.2D-01, -2.9D-01, 1.2D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.424943D-01 + MO Center= 8.9D-02, -3.7D-01, 8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.773497 6 Li s 14 -6.874512 1 Li s - 98 -2.756379 6 Li s 26 2.722008 1 Li dxz - 94 -2.688290 6 Li s 95 1.985850 6 Li px - 97 1.969598 6 Li pz 7 1.738114 1 Li px - 9 1.723664 1 Li pz 114 -1.606998 6 Li dxz + 102 8.654144 6 Li s 14 -6.566922 1 Li s + 26 2.851652 1 Li dxz 94 -2.553323 6 Li s + 98 -2.423730 6 Li s 95 1.956591 6 Li px + 97 1.950287 6 Li pz 7 1.757112 1 Li px + 9 1.742832 1 Li pz 114 -1.555300 6 Li dxz - Vector 81 Occ=0.000000D+00 E= 3.600887D-01 - MO Center= -8.7D-01, -6.6D-01, -8.6D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.609274D-01 + MO Center= -5.5D-01, 3.3D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.923019 5 Li s 131 -5.911119 7 Li s - 69 -2.750435 5 Li s 127 2.756283 7 Li s - 123 2.366631 7 Li s 65 -2.350144 5 Li s - 28 -1.832727 1 Li dyz 25 1.809591 1 Li dxy - 17 1.792708 1 Li pz 15 -1.772577 1 Li px + 14 7.335228 1 Li s 102 -5.779729 6 Li s + 123 -2.724068 7 Li s 65 -2.645801 5 Li s + 6 -1.760879 1 Li s 98 1.693309 6 Li s + 127 -1.369569 7 Li s 144 1.323965 7 Li dyy + 86 1.295803 5 Li dyy 69 -1.273103 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.616149D-01 - MO Center= -4.7D-01, 3.2D-01, -4.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.617668D-01 + MO Center= -6.6D-01, -2.7D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.170288 1 Li s 102 -6.375548 6 Li s - 65 -2.783107 5 Li s 123 -2.769316 7 Li s - 98 1.980666 6 Li s 6 -1.703955 1 Li s - 69 -1.463454 5 Li s 127 -1.449624 7 Li s - 86 1.344744 5 Li dyy 144 1.343525 7 Li dyy + 131 -8.332707 7 Li s 73 8.283133 5 Li s + 65 -3.003829 5 Li s 123 2.938659 7 Li s + 69 -2.742710 5 Li s 127 2.721482 7 Li s + 17 2.283502 1 Li pz 9 -2.235539 1 Li pz + 15 -2.224505 1 Li px 7 2.179367 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.682959D-01 - MO Center= -2.1D-01, 8.7D-02, -2.2D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.671961D-01 + MO Center= -4.8D-01, -3.4D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.014650 5 Li s 131 -8.024129 7 Li s - 65 -2.272263 5 Li s 123 2.270048 7 Li s - 17 1.602370 1 Li pz 15 -1.574026 1 Li px - 76 1.360842 5 Li pz 132 -1.352779 7 Li px - 9 -1.309877 1 Li pz 126 -1.300275 7 Li pz + 73 5.050535 5 Li s 131 -5.034284 7 Li s + 123 1.232737 7 Li s 65 -1.207295 5 Li s + 76 0.991539 5 Li pz 132 -0.988856 7 Li px + 11 -0.853907 1 Li px 13 0.856156 1 Li pz + 33 0.856928 2 H s 130 0.857430 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.816111D-01 - MO Center= -1.1D-01, -1.0D+00, -1.0D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.819586D-01 + MO Center= -1.1D-01, -7.5D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.866282 1 Li s 102 -3.638666 6 Li s - 94 -2.142950 6 Li s 32 1.912083 2 H s - 52 1.901559 4 H s 98 -1.648190 6 Li s - 6 1.081955 1 Li s 73 -1.041324 5 Li s - 131 -1.042484 7 Li s 115 0.896356 6 Li dyy + 14 6.121799 1 Li s 102 -3.788598 6 Li s + 94 -1.881683 6 Li s 32 1.841849 2 H s + 52 1.824748 4 H s 98 -1.442416 6 Li s + 131 -1.088292 7 Li s 73 -1.071403 5 Li s + 124 -0.893159 7 Li px 68 -0.875892 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.879126D-01 - MO Center= 1.2D-01, -5.1D-01, 6.1D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.871687D-01 + MO Center= 7.6D-02, -5.3D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.955696 2 H s 53 -0.933211 4 H s - 66 -0.753101 5 Li px 126 0.741006 7 Li pz - 7 -0.709733 1 Li px 9 0.705931 1 Li pz - 28 0.627979 1 Li dyz 25 -0.617480 1 Li dxy - 87 -0.607830 5 Li dyz 142 0.600400 7 Li dxy + 33 0.848727 2 H s 53 -0.808213 4 H s + 66 -0.751465 5 Li px 126 0.749094 7 Li pz + 9 0.718752 1 Li pz 7 -0.682364 1 Li px + 28 0.649299 1 Li dyz 25 -0.636705 1 Li dxy + 63 -0.581879 5 Li py 121 0.578345 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.929753D-01 - MO Center= 1.0D-02, -8.6D-01, 4.8D-02, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.951532D-01 + MO Center= 6.8D-03, 1.0D-01, -2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.922763 1 Li s 102 -1.944593 6 Li s - 10 -1.774384 1 Li s 26 -1.465623 1 Li dxz - 6 -1.451044 1 Li s 98 1.166607 6 Li s - 114 0.898124 6 Li dxz 94 0.779811 6 Li s - 11 -0.722634 1 Li px 13 -0.719822 1 Li pz + 131 1.286914 7 Li s 73 -0.937522 5 Li s + 127 -0.933039 7 Li s 125 0.825278 7 Li py + 33 0.800629 2 H s 67 -0.698878 5 Li py + 97 0.640579 6 Li pz 69 0.617444 5 Li s + 128 -0.594133 7 Li px 72 0.566991 5 Li pz - Vector 87 Occ=0.000000D+00 E= 3.940402D-01 - MO Center= -3.9D-02, 1.1D-01, 8.6D-05, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.955878D-01 + MO Center= -3.5D-01, -9.8D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 0.802667 7 Li py 67 -0.787325 5 Li py - 33 0.742746 2 H s 53 -0.696614 4 H s - 128 -0.622688 7 Li px 72 0.596688 5 Li pz - 97 0.574499 6 Li pz 127 -0.535478 7 Li s - 120 -0.532350 7 Li px 64 0.521688 5 Li pz + 94 -2.027772 6 Li s 14 1.875173 1 Li s + 53 -1.618330 4 H s 73 -1.542614 5 Li s + 33 -1.443868 2 H s 69 1.337801 5 Li s + 115 1.326084 6 Li dyy 131 -1.241222 7 Li s + 98 -1.190381 6 Li s 127 1.131863 7 Li s - Vector 88 Occ=0.000000D+00 E= 4.006580D-01 - MO Center= -3.8D-01, -8.3D-01, -4.0D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.034241D-01 + MO Center= -1.1D-01, -7.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.797815 1 Li s 10 -4.634369 1 Li s - 6 -3.752546 1 Li s 73 -2.808581 5 Li s - 131 -2.809255 7 Li s 102 -2.705752 6 Li s - 69 2.462683 5 Li s 127 2.469661 7 Li s - 53 -2.409163 4 H s 33 -2.391027 2 H s + 14 8.227715 1 Li s 10 -4.863184 1 Li s + 6 -3.900906 1 Li s 102 -3.441402 6 Li s + 131 -2.210097 7 Li s 73 -2.180623 5 Li s + 127 2.056314 7 Li s 33 -2.040025 2 H s + 53 -2.046134 4 H s 69 2.031266 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.156084D-01 - MO Center= -2.2D-02, 8.2D-01, -3.4D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.159739D-01 + MO Center= -2.4D-02, 4.5D-01, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.095229 1 Li s 73 -4.628168 5 Li s - 131 -4.629887 7 Li s 98 -1.726858 6 Li s - 6 -1.469360 1 Li s 16 1.438209 1 Li py - 94 -1.444010 6 Li s 112 1.440982 6 Li dxx - 117 1.443926 6 Li dzz 7 -1.402240 1 Li px + 14 9.909686 1 Li s 131 -4.599305 7 Li s + 73 -4.562576 5 Li s 6 -2.006010 1 Li s + 26 -1.893661 1 Li dxz 117 1.819622 6 Li dzz + 7 -1.787172 1 Li px 112 1.787878 6 Li dxx + 10 -1.718185 1 Li s 98 -1.707037 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.217884D-01 - MO Center= -8.0D-02, -4.0D-01, -1.0D-01, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.175020D-01 + MO Center= -2.4D-01, -3.8D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.508321 2 H s 52 -2.473354 4 H s - 95 2.399916 6 Li px 97 -2.397071 6 Li pz - 66 -1.489037 5 Li px 126 1.482160 7 Li pz - 33 1.231893 2 H s 53 -1.228489 4 H s - 112 -1.231023 6 Li dxx 117 1.183533 6 Li dzz + 95 2.188448 6 Li px 97 -2.156546 6 Li pz + 32 2.002093 2 H s 52 -1.971522 4 H s + 9 1.805426 1 Li pz 7 -1.707909 1 Li px + 53 -1.707637 4 H s 126 1.687847 7 Li pz + 66 -1.677333 5 Li px 33 1.664458 2 H s - Vector 91 Occ=0.000000D+00 E= 4.258149D-01 - MO Center= 7.9D-01, -1.4D+00, 7.8D-01, r^2= 7.8D+00 + Vector 91 Occ=0.000000D+00 E= 4.261252D-01 + MO Center= 6.8D-01, -1.3D+00, 6.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.281771 6 Li s 52 -1.721791 4 H s - 32 -1.661747 2 H s 96 -1.565183 6 Li py - 131 -1.368069 7 Li s 73 -1.355497 5 Li s - 97 -1.330589 6 Li pz 95 -1.284670 6 Li px - 92 1.134369 6 Li py 117 1.041768 6 Li dzz + 102 2.263415 6 Li s 96 -1.538764 6 Li py + 26 -1.473243 1 Li dxz 95 -1.315907 6 Li px + 97 -1.317539 6 Li pz 32 -1.306330 2 H s + 52 -1.305747 4 H s 14 -1.273431 1 Li s + 6 -1.125135 1 Li s 92 1.093499 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.372899D-01 - MO Center= -7.8D-01, -9.0D-01, -7.5D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.364500D-01 + MO Center= -1.8D-01, -2.4D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.490033 1 Li s 73 -3.757668 5 Li s - 131 -3.752163 7 Li s 8 -2.317211 1 Li py - 26 2.222424 1 Li dxz 52 -1.781936 4 H s - 32 -1.710302 2 H s 102 -1.608822 6 Li s - 146 1.363978 7 Li dzz 126 -1.330891 7 Li pz + 7 3.413743 1 Li px 9 -3.386167 1 Li pz + 52 -2.057308 4 H s 146 2.052961 7 Li dzz + 83 -1.952859 5 Li dxx 32 1.935473 2 H s + 123 -1.886466 7 Li s 65 1.833914 5 Li s + 28 -1.800849 1 Li dyz 25 1.752709 1 Li dxy - Vector 93 Occ=0.000000D+00 E= 4.389007D-01 - MO Center= -2.4D-01, -1.3D-01, -2.6D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.393468D-01 + MO Center= -6.0D-01, -8.6D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.508487 1 Li pz 7 3.410788 1 Li px - 83 -2.237548 5 Li dxx 146 2.172310 7 Li dzz - 65 2.070431 5 Li s 123 -2.000996 7 Li s - 66 1.852730 5 Li px 25 1.826433 1 Li dxy - 28 -1.824886 1 Li dyz 126 -1.803401 7 Li pz + 14 9.982873 1 Li s 131 -3.913147 7 Li s + 73 -3.885344 5 Li s 32 -2.359621 2 H s + 52 -2.244617 4 H s 26 2.232767 1 Li dxz + 8 -2.219817 1 Li py 102 -1.805842 6 Li s + 83 1.407340 5 Li dxx 66 -1.288645 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.510552D-01 - MO Center= -6.0D-01, -1.1D+00, -5.9D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.518926D-01 + MO Center= -6.0D-01, -1.3D+00, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.822233 4 H s 32 2.782191 2 H s - 29 2.251432 1 Li dzz 24 2.225170 1 Li dxx - 95 1.989820 6 Li px 97 1.980413 6 Li pz - 112 -1.918414 6 Li dxx 117 -1.917746 6 Li dzz - 10 -1.750954 1 Li s 125 1.697997 7 Li py + 52 2.599300 4 H s 32 2.543651 2 H s + 14 2.470239 1 Li s 29 2.359651 1 Li dzz + 24 2.336033 1 Li dxx 95 2.210847 6 Li px + 97 2.191828 6 Li pz 112 -1.991880 6 Li dxx + 117 -1.982982 6 Li dzz 10 -1.836366 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.709198D-01 - MO Center= -2.7D-01, -1.2D-01, -2.7D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.708044D-01 + MO Center= -3.0D-01, -1.3D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.114508 2 H s 52 3.113510 4 H s - 24 -2.986180 1 Li dxx 29 -2.974406 1 Li dzz - 6 2.744847 1 Li s 7 -2.462237 1 Li px - 9 -2.447297 1 Li pz 114 1.795729 6 Li dxz - 27 -1.690201 1 Li dyy 102 1.529742 6 Li s + 32 3.274037 2 H s 52 3.215828 4 H s + 24 -2.936304 1 Li dxx 29 -2.926022 1 Li dzz + 6 2.703000 1 Li s 7 -2.397065 1 Li px + 9 -2.382486 1 Li pz 114 1.780504 6 Li dxz + 27 -1.671440 1 Li dyy 102 1.487626 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.758702D-01 - MO Center= 2.9D-02, -5.9D-01, 3.1D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.738323D-01 + MO Center= 7.1D-03, -3.3D-01, 2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.835175 2 H s 52 -4.821649 4 H s - 131 -2.291876 7 Li s 73 2.275414 5 Li s - 53 2.126837 4 H s 33 -2.104441 2 H s - 69 -1.393806 5 Li s 127 1.393201 7 Li s - 9 -1.259205 1 Li pz 7 1.249426 1 Li px + 32 4.759144 2 H s 52 -4.777182 4 H s + 73 2.405879 5 Li s 131 -2.414107 7 Li s + 53 2.026723 4 H s 33 -2.011761 2 H s + 127 1.419355 7 Li s 69 -1.408346 5 Li s + 7 1.188086 1 Li px 9 -1.148584 1 Li pz - Vector 97 Occ=0.000000D+00 E= 5.098164D-01 - MO Center= 2.1D-01, 9.7D-01, 2.0D-01, r^2= 9.8D+00 + Vector 97 Occ=0.000000D+00 E= 5.073854D-01 + MO Center= 2.2D-01, 8.5D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.409362 7 Li s 73 2.369732 5 Li s - 7 1.716509 1 Li px 9 -1.620318 1 Li pz - 124 1.550776 7 Li px 68 -1.539980 5 Li pz - 53 -1.280168 4 H s 126 -1.225580 7 Li pz - 33 1.211068 2 H s 66 1.186112 5 Li px + 131 -2.370852 7 Li s 73 2.345041 5 Li s + 7 1.683649 1 Li px 68 -1.663241 5 Li pz + 9 -1.639165 1 Li pz 124 1.647213 7 Li px + 33 1.224970 2 H s 53 -1.216638 4 H s + 88 -1.219014 5 Li dzz 141 1.220312 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.151221D-01 + MO Center= 1.5D-01, 9.2D-01, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.980826 1 Li s 102 -2.637180 6 Li s + 10 -2.311651 1 Li s 95 2.165974 6 Li px + 97 2.150408 6 Li pz 42 2.037673 3 H s + 32 1.897275 2 H s 52 1.869043 4 H s + 112 -1.860768 6 Li dxx 117 -1.862629 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.291407D-01 + MO Center= 1.1D-01, 9.6D-01, 1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.875179 6 Li s 14 -5.242780 1 Li s + 53 2.804078 4 H s 33 2.781536 2 H s + 98 -2.742750 6 Li s 149 2.216636 8 H s + 43 1.968221 3 H s 8 1.927552 1 Li py + 42 -1.860005 3 H s 150 -1.793371 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.654346D-01 + MO Center= -4.7D-02, 4.0D-01, -5.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.836092 1 Li s 102 -6.420897 6 Li s + 98 -4.222696 6 Li s 33 3.204204 2 H s + 53 3.212048 4 H s 43 -2.731927 3 H s + 42 2.702528 3 H s 150 2.656807 8 H s + 10 2.564832 1 Li s 149 -2.412661 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.787172D-01 + MO Center= -6.0D-01, -1.2D+00, -5.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.353030 1 Li pz 7 2.303033 1 Li px + 33 1.911112 2 H s 53 -1.880328 4 H s + 123 1.765357 7 Li s 65 -1.753683 5 Li s + 32 -1.470869 2 H s 52 1.474342 4 H s + 28 -1.319340 1 Li dyz 25 1.303556 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.157002D-01 + MO Center= -6.1D-02, -5.3D-01, -6.2D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.503710 6 Li s 14 3.060872 1 Li s + 6 2.668623 1 Li s 131 -2.621201 7 Li s + 73 -2.587628 5 Li s 102 2.339015 6 Li s + 29 -2.232627 1 Li dzz 24 -2.215255 1 Li dxx + 8 -2.074621 1 Li py 27 -1.929233 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.449703D-01 + MO Center= 3.1D-01, -1.0D+00, 1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.795691 4 H s 32 3.630074 2 H s + 65 1.266237 5 Li s 123 -1.163910 7 Li s + 97 -1.085309 6 Li pz 95 0.950433 6 Li px + 33 -0.855932 2 H s 53 0.840138 4 H s + 68 0.775808 5 Li pz 117 0.732968 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.500830D-01 + MO Center= 1.2D-01, -8.9D-01, 2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.003238 6 Li s 32 -2.103194 2 H s + 14 2.065013 1 Li s 10 1.908352 1 Li s + 52 -1.771633 4 H s 98 -1.466083 6 Li s + 95 -1.273443 6 Li px 123 1.272159 7 Li s + 97 -1.164809 6 Li pz 102 -1.168339 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.776297D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.509786 1 Li pz 7 2.460479 1 Li px + 32 1.835838 2 H s 52 -1.804380 4 H s + 29 -1.448287 1 Li dzz 24 1.423694 1 Li dxx + 25 1.053524 1 Li dxy 28 -1.058181 1 Li dyz + 127 -0.953899 7 Li s 69 0.945786 5 Li s + + Vector 106 Occ=0.000000D+00 E= 8.103850D-01 + MO Center= 1.3D-01, 4.5D-01, 9.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.946597 1 Li s 52 1.433460 4 H s + 32 1.400372 2 H s 102 -1.260516 6 Li s + 94 1.037967 6 Li s 7 -1.030679 1 Li px + 9 -0.979429 1 Li pz 98 0.909912 6 Li s + 65 -0.809748 5 Li s 123 -0.795153 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.186580D-01 + MO Center= 2.6D-01, -6.7D-02, 2.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.848234 5 Li s 123 -0.851918 7 Li s + 112 0.735844 6 Li dxx 117 -0.738156 6 Li dzz + 73 -0.727233 5 Li s 131 0.712725 7 Li s + 69 0.675708 5 Li s 127 -0.673015 7 Li s + 37 -0.632442 2 H px 59 0.627210 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.238168D-01 + MO Center= 2.0D-01, 1.5D+00, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.752444 4 H s 32 1.712840 2 H s + 98 1.615456 6 Li s 65 -1.268738 5 Li s + 123 -1.274374 7 Li s 33 -1.069904 2 H s + 53 -1.068004 4 H s 10 -0.852591 1 Li s + 102 -0.714474 6 Li s 73 0.624165 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.330084D-01 + MO Center= 3.0D-01, 2.0D+00, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.868602 4 H s 32 0.856658 2 H s + 49 -0.741760 3 H pz 47 0.737926 3 H px + 154 -0.730408 8 H px 156 0.733734 8 H pz + 127 -0.492463 7 Li s 7 0.486470 1 Li px + 9 -0.483068 1 Li pz 69 0.475979 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.468186D-01 + MO Center= 3.1D-01, 2.3D+00, 3.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.212263 6 Li s 98 1.142198 6 Li s + 155 1.118351 8 H py 10 -1.087702 1 Li s + 48 -1.081303 3 H py 102 -1.038590 6 Li s + 32 -0.914758 2 H s 52 -0.897538 4 H s + 95 -0.855422 6 Li px 97 -0.831535 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.968213D-01 + MO Center= 1.7D-01, -6.5D-01, 1.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.395204 6 Li s 33 1.207337 2 H s + 53 1.205310 4 H s 115 -1.175368 6 Li dyy + 32 -1.000416 2 H s 52 -0.982128 4 H s + 65 -0.821644 5 Li s 123 -0.824414 7 Li s + 69 -0.669982 5 Li s 127 -0.671757 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.125591D+00 + MO Center= -4.9D-01, 4.0D-02, -6.6D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.071814 5 Li dxy 139 -1.015640 7 Li dyz + 65 0.655003 5 Li s 123 -0.649018 7 Li s + 79 0.621801 5 Li dxz 137 -0.573488 7 Li dxz + 84 -0.522762 5 Li dxy 145 0.491690 7 Li dyz + 53 -0.460994 4 H s 33 0.446823 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.127449D+00 + MO Center= -6.4D-01, 5.9D-02, -4.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.005834 1 Li s 139 -1.245633 7 Li dyz + 78 -1.196274 5 Li dxy 10 1.048993 1 Li s + 6 -0.922497 1 Li s 73 -0.917563 5 Li s + 131 -0.908883 7 Li s 94 -0.765044 6 Li s + 145 0.690551 7 Li dyz 98 -0.677415 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.140322D+00 + MO Center= -4.7D-01, 4.3D-02, -5.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.920957 5 Li dxz 137 -0.907438 7 Li dxz + 77 0.516751 5 Li dxx 140 -0.495748 7 Li dzz + 85 -0.480844 5 Li dxz 33 0.475303 2 H s + 53 -0.470491 4 H s 143 0.472155 7 Li dxz + 80 -0.428016 5 Li dyy 138 0.413556 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.148010D+00 + MO Center= -4.4D-01, -1.6D-01, -3.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.863000 1 Li s 10 1.812967 1 Li s + 98 -1.109295 6 Li s 14 -0.936835 1 Li s + 137 -0.928452 7 Li dxz 79 -0.893960 5 Li dxz + 27 -0.594236 1 Li dyy 143 0.573927 7 Li dxz + 85 0.559408 5 Li dxz 138 0.506879 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.160432D+00 + MO Center= -8.6D-02, -6.4D-01, -1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.698327 1 Li s 10 3.103632 1 Li s + 65 -1.671524 5 Li s 123 -1.639078 7 Li s + 27 -1.592247 1 Li dyy 24 -1.327054 1 Li dxx + 29 -1.322814 1 Li dzz 98 -1.286575 6 Li s + 69 -1.273048 5 Li s 127 -1.260822 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163400D+00 + MO Center= -3.8D-01, -2.0D-01, -4.3D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.308794 4 H s 33 -1.183949 2 H s + 9 1.002288 1 Li pz 7 -0.970179 1 Li px + 123 -0.842412 7 Li s 78 -0.802063 5 Li dxy + 139 0.793860 7 Li dyz 65 0.765851 5 Li s + 84 0.759548 5 Li dxy 145 -0.758236 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.164267D+00 + MO Center= 4.2D-01, -8.9D-01, 4.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.469956 6 Li s 33 -1.872429 2 H s + 53 -1.811531 4 H s 102 -1.748325 6 Li s + 98 1.573281 6 Li s 115 -1.396522 6 Li dyy + 6 -1.338650 1 Li s 32 -0.959995 2 H s + 52 -0.933863 4 H s 65 0.854427 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.172308D+00 + MO Center= 5.1D-01, -1.2D+00, 3.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.211882 6 Li s 65 1.702386 5 Li s + 98 1.673300 6 Li s 123 1.462001 7 Li s + 115 -1.217785 6 Li dyy 112 -1.136149 6 Li dxx + 117 -1.092331 6 Li dzz 107 0.995370 6 Li dxy + 110 0.954672 6 Li dyz 10 -0.852660 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174666D+00 + MO Center= -1.4D-01, -5.1D-01, -6.3D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.084773 7 Li s 65 2.949639 5 Li s + 73 -1.774632 5 Li s 131 1.749567 7 Li s + 52 -1.383286 4 H s 32 1.363193 2 H s + 127 -1.171183 7 Li s 69 1.154866 5 Li s + 33 1.120516 2 H s 53 -1.070918 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.181326D+00 + MO Center= -1.9D-01, -2.6D-01, -2.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.733059 5 Li dzz 135 -0.732838 7 Li dxx + 110 0.652461 6 Li dyz 107 -0.630215 6 Li dxy + 116 -0.606862 6 Li dyz 113 0.589511 6 Li dxy + 127 0.568991 7 Li s 69 -0.541125 5 Li s + 80 -0.523536 5 Li dyy 138 0.509109 7 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.184309D+00 + MO Center= 2.0D-01, -7.8D-01, 2.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.478019 6 Li s 6 1.454949 1 Li s + 114 -1.312616 6 Li dxz 14 -1.304067 1 Li s + 108 1.304100 6 Li dxz 33 -0.941612 2 H s + 53 -0.940005 4 H s 123 0.909199 7 Li s + 65 0.838927 5 Li s 32 -0.678004 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.195890D+00 + MO Center= -6.2D-01, -9.3D-01, -5.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.910331 6 Li s 98 -1.525038 6 Li s + 112 -1.198812 6 Li dxx 117 -1.188434 6 Li dzz + 33 1.144098 2 H s 53 1.058260 4 H s + 10 -1.046725 1 Li s 115 -0.849160 6 Li dyy + 14 0.781637 1 Li s 102 0.768312 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.196526D+00 + MO Center= 6.7D-01, -1.2D+00, 6.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.528052 7 Li s 65 1.494857 5 Li s + 107 -1.208795 6 Li dxy 110 1.169159 6 Li dyz + 53 0.944656 4 H s 52 0.911256 4 H s + 32 -0.895853 2 H s 33 -0.862071 2 H s + 86 -0.744193 5 Li dyy 144 0.735330 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.213854D+00 + MO Center= -4.6D-01, -8.9D-01, -4.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.281823 6 Li s 123 -2.471833 7 Li s + 65 -2.431600 5 Li s 98 1.870674 6 Li s + 6 -1.810840 1 Li s 102 -1.462691 6 Li s + 26 -1.333862 1 Li dxz 115 -1.255366 6 Li dyy + 20 1.025591 1 Li dxz 69 -1.022857 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.249395D+00 + MO Center= -9.4D-01, -1.4D+00, -8.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.418880 2 H s 65 1.377735 5 Li s + 32 -1.233691 2 H s 123 -1.186339 7 Li s + 53 -1.127160 4 H s 73 -1.042757 5 Li s + 19 1.018918 1 Li dxy 131 1.010207 7 Li s + 25 -0.968551 1 Li dxy 52 0.856889 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.250389D+00 + MO Center= -7.7D-01, -1.3D+00, -8.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.739180 1 Li s 22 -1.247794 1 Li dyz + 52 1.073553 4 H s 53 -0.940370 4 H s + 19 -0.930299 1 Li dxy 28 0.832230 1 Li dyz + 6 -0.692306 1 Li s 123 -0.692271 7 Li s + 32 0.613378 2 H s 21 0.550351 1 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.282655D+00 + MO Center= -8.0D-01, -1.1D+00, -7.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.429909 6 Li s 10 -1.797309 1 Li s + 6 -1.743789 1 Li s 20 1.535208 1 Li dxz + 112 -1.252642 6 Li dxx 115 -1.254574 6 Li dyy + 117 -1.247934 6 Li dzz 26 -1.140981 1 Li dxz + 69 1.016184 5 Li s 127 1.020480 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.325767D+00 + MO Center= 2.7D-01, 2.6D+00, 2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.374166 3 H s 148 -6.379937 8 H s + 47 2.763813 3 H px 49 2.756207 3 H pz + 154 2.751615 8 H px 156 2.744632 8 H pz + 65 -1.804699 5 Li s 123 -1.756711 7 Li s + 102 -1.605854 6 Li s 14 1.566146 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.330260D+00 + MO Center= -9.3D-01, -1.2D+00, -9.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.241098 7 Li s 65 2.201605 5 Li s + 28 1.467543 1 Li dyz 25 -1.446269 1 Li dxy + 9 1.309103 1 Li pz 7 -1.273756 1 Li px + 22 -1.192818 1 Li dyz 19 1.173801 1 Li dxy + 73 -0.797112 5 Li s 131 0.797836 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.383893D+00 + MO Center= 1.2D-01, -6.1D-01, 8.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.723075 5 Li s 123 1.700956 7 Li s + 148 -1.640054 8 H s 41 1.586577 3 H s + 14 1.522177 1 Li s 98 -1.023601 6 Li s + 102 -1.005978 6 Li s 81 0.892336 5 Li dyz + 136 0.878384 7 Li dxy 83 -0.824913 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.441983D+00 + MO Center= 2.4D-01, -9.7D-01, 2.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.376404 5 Li s 123 -5.358714 7 Li s + 83 -1.993024 5 Li dxx 146 1.994354 7 Li dzz + 86 -1.887313 5 Li dyy 144 1.881856 7 Li dyy + 88 -1.793656 5 Li dzz 141 1.788757 7 Li dxx + 82 -1.104247 5 Li dzz 135 1.106229 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.482987D+00 + MO Center= -3.9D-01, -5.5D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.178042 5 Li s 123 12.198913 7 Li s + 6 10.723143 1 Li s 94 9.078341 6 Li s + 88 -4.148095 5 Li dzz 141 -4.153032 7 Li dxx + 144 -4.077528 7 Li dyy 83 -4.055452 5 Li dxx + 86 -4.071129 5 Li dyy 146 -4.069157 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.504961D+00 + MO Center= -5.0D-01, 8.3D-03, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.914988 5 Li s 123 -14.882395 7 Li s + 88 -4.951002 5 Li dzz 141 4.939058 7 Li dxx + 86 -4.874094 5 Li dyy 83 -4.840082 5 Li dxx + 144 4.860740 7 Li dyy 146 4.830912 7 Li dzz + 77 -2.584501 5 Li dxx 61 -2.569639 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.541697D+00 + MO Center= 5.7D-01, -1.1D+00, 5.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.449781 6 Li s 65 -8.492214 5 Li s + 123 -8.503196 7 Li s 112 -6.943396 6 Li dxx + 117 -6.931848 6 Li dzz 115 -6.372862 6 Li dyy + 109 -3.548708 6 Li dyy 90 -3.416625 6 Li s + 106 -3.118631 6 Li dxx 111 -3.124330 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595322D+00 + MO Center= -7.3D-01, -1.2D+00, -7.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.529964 1 Li s 24 -7.360448 1 Li dxx + 29 -7.360074 1 Li dzz 27 -6.849505 1 Li dyy + 94 -6.783883 6 Li s 123 -6.067044 7 Li s + 65 -6.031974 5 Li s 2 -3.604423 1 Li s + 21 -3.609771 1 Li dyy 18 -3.392128 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.237634D+00 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.823407 1 Li s 131 -1.813768 7 Li s + 73 -1.803688 5 Li s 148 1.792850 8 H s + 147 -1.200312 8 H s 149 -1.173155 8 H s + 41 1.147636 3 H s 42 -1.079991 3 H s + 40 -1.037369 3 H s 65 -0.742444 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.348039D+00 + MO Center= 3.3D-01, 3.0D+00, 3.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.227081 6 Li s 41 3.775801 3 H s + 148 -3.522464 8 H s 14 -3.174881 1 Li s + 42 -2.256446 3 H s 149 2.035160 8 H s + 43 1.782356 3 H s 150 -1.631945 8 H s + 40 -1.175562 3 H s 147 1.001318 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.372163D+00 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.980410 4 H s 32 2.929868 2 H s + 51 -2.003832 4 H s 31 -1.972562 2 H s + 53 -1.900336 4 H s 33 -1.881344 2 H s + 98 1.543618 6 Li s 50 1.172019 4 H s + 30 1.153673 2 H s 10 -0.852299 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.393913D+00 + MO Center= 1.9D-01, -1.3D+00, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.179194 2 H s 52 -3.132148 4 H s + 31 -2.026349 2 H s 51 1.993867 4 H s + 33 -1.426208 2 H s 53 1.394065 4 H s + 30 1.177307 2 H s 50 -1.158527 4 H s + 97 -0.677119 6 Li pz 95 0.673547 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.225627D+00 + MO Center= 3.7D-01, 3.1D+00, 3.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.651766 1 Li s 148 0.603677 8 H s + 41 0.578876 3 H s 44 0.522639 3 H px + 46 0.521091 3 H pz 151 -0.518310 8 H px + 153 -0.517318 8 H pz 123 -0.441350 7 Li s + 65 -0.434297 5 Li s 47 -0.407394 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.527993D+00 + MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.604883 8 H px 153 -0.606430 8 H pz + 44 0.577572 3 H px 46 -0.579503 3 H pz + 131 0.459169 7 Li s 73 -0.454112 5 Li s + 127 -0.446513 7 Li s 69 0.442697 5 Li s + 154 -0.301121 8 H px 156 0.301903 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.547039D+00 + MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.858229 8 H py 45 0.812231 3 H py + 6 -0.547992 1 Li s 102 0.538767 6 Li s + 123 0.486908 7 Li s 65 0.476302 5 Li s + 98 -0.440189 6 Li s 155 -0.436445 8 H py + 48 -0.415019 3 H py 27 0.377902 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.736530D+00 + MO Center= 1.9D-01, -1.2D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.028451 2 H s 52 -1.032623 4 H s + 55 0.799470 4 H py 35 -0.795057 2 H py + 58 -0.537834 4 H py 38 0.535030 2 H py + 56 0.366344 4 H pz 34 -0.356570 2 H px + 97 -0.347065 6 Li pz 95 0.337708 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.755621D+00 + MO Center= 1.7D-01, -1.2D+00, 1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.840749 2 H s 52 0.833822 4 H s + 35 -0.803536 2 H py 55 -0.794607 4 H py + 94 -0.759561 6 Li s 38 0.549118 2 H py + 58 0.542831 4 H py 95 0.458143 6 Li px + 97 0.446803 6 Li pz 123 -0.379333 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819667D+00 + MO Center= -5.4D-02, -1.1D+00, 3.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.966843 2 H pz 32 0.900513 2 H s + 9 -0.772811 1 Li pz 54 -0.768630 4 H px + 52 -0.731356 4 H s 39 -0.724804 2 H pz + 7 0.639125 1 Li px 57 0.575440 4 H px + 24 0.370284 1 Li dxx 29 -0.351295 1 Li dzz + + Vector 147 Occ=0.000000D+00 E= 3.822386D+00 + MO Center= 3.5D-01, -1.2D+00, -9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.531088 1 Li s 14 -1.129521 1 Li s + 54 -0.937310 4 H px 52 -0.791975 4 H s + 36 -0.732518 2 H pz 123 0.731154 7 Li s + 57 0.707701 4 H px 102 0.702666 6 Li s + 65 0.673232 5 Li s 7 0.615059 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.827443D+00 + MO Center= 3.6D-01, 2.9D+00, 3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.643076 3 H px 46 -0.644274 3 H pz + 151 -0.619864 8 H px 153 0.621132 8 H pz + 47 -0.468955 3 H px 49 0.469867 3 H pz + 154 0.456022 8 H px 156 -0.457037 8 H pz + 52 0.315828 4 H s 32 -0.294876 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.838657D+00 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.929397 3 H py 152 -0.883653 8 H py + 48 -0.689622 3 H py 155 0.660798 8 H py + 98 0.640008 6 Li s 10 -0.479714 1 Li s + 65 0.434490 5 Li s 123 0.425351 7 Li s + 102 -0.361127 6 Li s 14 0.320472 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.970523D+00 + MO Center= 6.4D-01, -1.2D+00, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.175216 5 Li s 56 -1.006239 4 H pz + 59 0.903395 4 H pz 123 -0.838468 7 Li s + 34 0.629546 2 H px 37 -0.571152 2 H px + 55 0.445990 4 H py 94 -0.430490 6 Li s + 58 -0.396025 4 H py 97 0.375924 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.972062D+00 + MO Center= -3.0D-01, -1.3D+00, 6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.795579 6 Li s 34 0.986856 2 H px + 123 -0.952507 7 Li s 37 -0.877472 2 H px + 56 0.596831 4 H pz 59 -0.525142 4 H pz + 14 0.493217 1 Li s 98 -0.485270 6 Li s + 115 -0.474913 6 Li dyy 65 -0.470653 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.305641D+00 + MO Center= -1.8D-01, -5.7D-01, -2.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.755141 5 Li s 123 2.731156 7 Li s + 94 2.544423 6 Li s 6 -1.882976 1 Li s + 60 -0.891085 5 Li s 118 -0.883867 7 Li s + 89 -0.828552 6 Li s 88 -0.712254 5 Li dzz + 83 -0.703163 5 Li dxx 141 -0.706103 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.335095D+00 + MO Center= -5.4D-01, 1.9D-02, -5.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.405282 5 Li s 123 -3.415519 7 Li s + 60 -1.131881 5 Li s 118 1.135122 7 Li s + 73 0.975549 5 Li s 131 -0.976861 7 Li s + 88 -0.907411 5 Li dzz 141 0.910098 7 Li dxx + 86 -0.899849 5 Li dyy 144 0.902450 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.375189D+00 + MO Center= -4.6D-01, -9.4D-01, -4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.027425 1 Li s 123 1.775977 7 Li s + 65 1.762355 5 Li s 94 -1.509058 6 Li s + 14 1.241279 1 Li s 1 -1.073759 1 Li s + 102 -0.879370 6 Li s 2 0.861346 1 Li s + 27 -0.772356 1 Li dyy 10 -0.754712 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.405321D+00 + MO Center= 1.4D-01, -1.5D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.149326 1 Li s 94 3.082558 6 Li s + 89 -1.189378 6 Li s 1 -1.031924 1 Li s + 90 0.981850 6 Li s 24 -0.816571 1 Li dxx + 29 -0.815535 1 Li dzz 27 -0.808780 1 Li dyy + 112 -0.809896 6 Li dxx 115 -0.811446 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.997774D+00 + MO Center= 3.7D-01, 3.1D+00, 3.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.713498 8 H s 41 1.699818 3 H s + 102 -1.305997 6 Li s 14 1.115678 1 Li s + 47 0.969051 3 H px 49 0.966447 3 H pz + 154 0.966049 8 H px 156 0.963659 8 H pz + 44 -0.836536 3 H px 46 -0.834310 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782726D+00 - MO Center= 1.1D+00, 8.7D-02, -2.1D+00, r^2= 3.2D+00 + Vector 1 Occ=1.000000D+00 E=-1.783993D+00 + MO Center= 1.4D+00, 7.2D-02, -2.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.554667 5 Li s 61 0.413170 5 Li s - 118 0.191996 7 Li s + 60 0.586855 5 Li s 61 0.437303 5 Li s + 65 0.078573 5 Li s 131 0.037759 7 Li s + 83 -0.033653 5 Li dxx 88 -0.033190 5 Li dzz + 86 -0.032933 5 Li dyy 73 -0.028380 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782720D+00 - MO Center= -2.0D+00, 7.2D-02, 1.1D+00, r^2= 3.2D+00 + Vector 2 Occ=1.000000D+00 E=-1.783880D+00 + MO Center= -2.5D+00, 5.2D-02, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.554621 7 Li s 119 0.413492 7 Li s - 60 -0.191863 5 Li s + 118 0.586852 7 Li s 119 0.437314 7 Li s + 123 0.078499 7 Li s 73 0.038623 5 Li s + 146 -0.033678 7 Li dzz 141 -0.033130 7 Li dxx + 144 -0.032886 7 Li dyy 131 -0.029601 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.763802D+00 + Vector 3 Occ=1.000000D+00 E=-1.762960D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587108 6 Li s 90 0.435345 6 Li s + 89 0.587091 6 Li s 90 0.435379 6 Li s + 94 0.084775 6 Li s 112 -0.039869 6 Li dxx + 117 -0.039791 6 Li dzz 115 -0.035357 6 Li dyy + 98 0.026403 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758886D+00 + Vector 4 Occ=1.000000D+00 E=-1.757293D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587172 1 Li s 2 0.433660 1 Li s + 1 0.587179 1 Li s 2 0.433606 1 Li s + 6 0.097280 1 Li s 10 0.046793 1 Li s + 24 -0.045875 1 Li dxx 29 -0.045916 1 Li dzz + 27 -0.042581 1 Li dyy 14 -0.039886 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.706121D-01 - MO Center= 3.3D-01, 3.1D+00, 3.5D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.693502D-01 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246778 3 H s 148 0.243891 8 H s - 42 0.193286 3 H s 149 0.191947 8 H s - 40 0.182805 3 H s 147 0.182446 8 H s + 41 0.247035 3 H s 148 0.244249 8 H s + 42 0.195055 3 H s 149 0.190293 8 H s + 40 0.182560 3 H s 147 0.182135 8 H s + 14 -0.138187 1 Li s 73 0.077280 5 Li s + 131 0.077596 7 Li s 10 -0.055780 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.859583D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.855877D-01 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.282200 2 H s 52 0.281404 4 H s - 94 0.195585 6 Li s 6 0.188167 1 Li s - 31 0.167470 2 H s 51 0.166978 4 H s + 32 0.283752 2 H s 52 0.284190 4 H s + 94 0.193810 6 Li s 6 0.190720 1 Li s + 31 0.167125 2 H s 51 0.167218 4 H s + 98 0.135677 6 Li s 65 0.127869 5 Li s + 123 0.127745 7 Li s 33 -0.120693 2 H s - Vector 7 Occ=1.000000D+00 E=-2.578409D-01 - MO Center= 1.5D-01, -1.2D+00, 1.3D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.573179D-01 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.308988 2 H s 52 -0.309675 4 H s - 31 0.188631 2 H s 51 -0.189014 4 H s - 65 -0.159953 5 Li s 123 0.159523 7 Li s + 32 0.312420 2 H s 52 -0.312345 4 H s + 31 0.188593 2 H s 51 -0.188451 4 H s + 65 -0.160333 5 Li s 123 0.160077 7 Li s + 30 0.125073 2 H s 50 -0.124969 4 H s + 61 0.058480 5 Li s 119 -0.058447 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.590583D-01 - MO Center= -7.9D-01, 6.1D-01, -7.6D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.597576D-01 + MO Center= -8.2D-01, 5.6D-01, -9.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.429212 5 Li s 123 0.430492 7 Li s - 127 0.400076 7 Li s 69 0.397942 5 Li s - 14 0.230061 1 Li s 102 -0.211220 6 Li s - 98 -0.184941 6 Li s 68 -0.164208 5 Li pz - 124 -0.164481 7 Li px + 65 0.439991 5 Li s 123 0.428453 7 Li s + 69 0.391043 5 Li s 127 0.380350 7 Li s + 14 0.271090 1 Li s 102 -0.239351 6 Li s + 98 -0.185860 6 Li s 68 -0.172717 5 Li pz + 124 -0.167698 7 Li px 10 0.128289 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.559793D-01 - MO Center= -6.2D-01, 7.4D-01, -6.2D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.563617D-01 + MO Center= -7.9D-01, 6.9D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.437344 5 Li s 127 -0.436763 7 Li s - 65 0.423567 5 Li s 123 -0.421850 7 Li s - 73 0.374920 5 Li s 131 -0.375332 7 Li s - 68 -0.177264 5 Li pz 124 0.176279 7 Li px - 53 -0.163237 4 H s 33 0.162297 2 H s + 123 -0.435497 7 Li s 65 0.424469 5 Li s + 127 -0.424735 7 Li s 69 0.414011 5 Li s + 73 0.360461 5 Li s 131 -0.361501 7 Li s + 124 0.184367 7 Li px 68 -0.180306 5 Li pz + 33 0.167334 2 H s 53 -0.164725 4 H s - Vector 10 Occ=0.000000D+00 E=-1.423529D-01 - MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.413806D-01 + MO Center= 1.5D+00, -1.3D+00, 1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.683426 6 Li s 102 0.488326 6 Li s - 14 -0.265248 1 Li s 94 0.253195 6 Li s - 6 -0.247488 1 Li s 33 -0.174672 2 H s - 53 -0.174364 4 H s + 98 0.686558 6 Li s 102 0.476891 6 Li s + 94 0.256266 6 Li s 6 -0.243761 1 Li s + 14 -0.205715 1 Li s 33 -0.178643 2 H s + 53 -0.179073 4 H s 43 -0.140775 3 H s + 99 0.133426 6 Li px 101 0.130652 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.310755D-01 - MO Center= -5.7D-01, -2.4D+00, -5.7D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.307772D-01 + MO Center= -6.0D-01, -2.4D+00, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.864437 1 Li s 98 0.468732 6 Li s - 10 0.461007 1 Li s 33 -0.370117 2 H s - 53 -0.370222 4 H s 73 -0.299484 5 Li s - 131 -0.298551 7 Li s 6 0.244629 1 Li s - 12 -0.189485 1 Li py 102 -0.155387 6 Li s + 14 0.921466 1 Li s 10 0.462847 1 Li s + 98 0.456933 6 Li s 33 -0.365980 2 H s + 53 -0.366886 4 H s 73 -0.312403 5 Li s + 131 -0.313120 7 Li s 6 0.240110 1 Li s + 12 -0.191661 1 Li py 102 -0.188650 6 Li s - Vector 12 Occ=0.000000D+00 E=-1.115647D-01 - MO Center= -2.2D-01, -7.3D-01, -2.3D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.115562D-01 + MO Center= -2.9D-01, -6.6D-01, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.025416 1 Li s 102 -0.551536 6 Li s - 100 -0.294270 6 Li py 70 0.242553 5 Li px - 130 0.243173 7 Li pz 98 -0.214942 6 Li s - 73 -0.197663 5 Li s 71 -0.192667 5 Li py - 129 -0.193385 7 Li py 131 -0.192962 7 Li s + 14 1.099565 1 Li s 102 -0.514222 6 Li s + 70 0.258896 5 Li px 130 0.258123 7 Li pz + 100 -0.252620 6 Li py 73 -0.250261 5 Li s + 131 -0.245165 7 Li s 98 -0.215681 6 Li s + 71 -0.192819 5 Li py 129 -0.191842 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.074497D-01 - MO Center= -1.2D-01, -1.8D-01, -1.2D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.070376D-01 + MO Center= -1.8D-01, -1.6D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.021850 5 Li s 131 -1.020857 7 Li s - 33 0.509796 2 H s 53 -0.508500 4 H s - 128 -0.370578 7 Li px 72 0.367055 5 Li pz - 17 0.306834 1 Li pz 15 -0.301792 1 Li px - 69 0.295906 5 Li s 127 -0.296486 7 Li s + 73 1.164451 5 Li s 131 -1.166714 7 Li s + 33 0.499029 2 H s 53 -0.499450 4 H s + 72 0.361252 5 Li pz 128 -0.362797 7 Li px + 17 0.356855 1 Li pz 15 -0.350638 1 Li px + 69 0.294147 5 Li s 127 -0.294740 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.004655D-01 - MO Center= 5.8D-01, -1.4D-01, 5.5D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.993903D-02 + MO Center= 6.4D-01, -2.0D-01, 5.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.993520 6 Li s 14 -1.394588 1 Li s - 43 -1.001144 3 H s 150 0.926897 8 H s - 100 0.622378 6 Li py 10 0.430501 1 Li s - 104 0.354091 6 Li py 53 -0.344068 4 H s - 33 -0.336603 2 H s 103 -0.323885 6 Li px + 102 2.071072 6 Li s 14 -1.526181 1 Li s + 43 -0.997105 3 H s 150 0.914153 8 H s + 100 0.656301 6 Li py 10 0.370141 1 Li s + 104 0.340981 6 Li py 103 -0.329902 6 Li px + 105 -0.323684 6 Li pz 53 -0.306591 4 H s - Vector 15 Occ=0.000000D+00 E=-9.779017D-02 - MO Center= 1.3D-02, -1.1D+00, 2.4D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-9.782652D-02 + MO Center= -3.0D-02, -1.1D+00, 1.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.511067 2 H s 53 -0.506219 4 H s - 129 0.465508 7 Li py 71 -0.461408 5 Li py - 73 0.436616 5 Li s 131 -0.437872 7 Li s - 101 -0.369339 6 Li pz 99 0.365927 6 Li px - 130 -0.268775 7 Li pz 70 0.266471 5 Li px + 33 0.528063 2 H s 53 -0.518859 4 H s + 73 0.474562 5 Li s 131 -0.470059 7 Li s + 129 0.455289 7 Li py 71 -0.450229 5 Li py + 101 -0.371226 6 Li pz 99 0.368678 6 Li px + 130 -0.279241 7 Li pz 70 0.274278 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.908975D-02 - MO Center= -2.0D-01, -1.2D-02, -1.9D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.900651D-02 + MO Center= -2.3D-01, 9.1D-02, -2.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.343669 1 Li s 102 -1.307708 6 Li s - 129 -0.445058 7 Li py 71 -0.442747 5 Li py - 12 0.399170 1 Li py 150 -0.358948 8 H s - 100 0.325222 6 Li py 10 -0.319850 1 Li s - 103 0.318664 6 Li px 105 0.313262 6 Li pz + 14 1.437124 1 Li s 102 -1.399018 6 Li s + 12 0.444759 1 Li py 129 -0.422636 7 Li py + 71 -0.419317 5 Li py 103 0.335474 6 Li px + 105 0.330151 6 Li pz 150 -0.326003 8 H s + 72 -0.293019 5 Li pz 128 -0.293971 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.327562D-02 - MO Center= 3.5D-01, -9.5D-01, 5.1D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.337471D-02 + MO Center= 5.0D-01, -1.0D+00, 4.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.462678 7 Li s 53 1.079013 4 H s - 14 -0.987025 1 Li s 33 -0.966046 2 H s - 101 0.806681 6 Li pz 99 -0.797476 6 Li px - 73 -0.767431 5 Li s 130 -0.492767 7 Li pz - 134 -0.491141 7 Li pz 132 0.436003 7 Li px + 73 1.219152 5 Li s 131 -1.109926 7 Li s + 53 -1.072942 4 H s 33 1.063275 2 H s + 99 0.829527 6 Li px 101 -0.830586 6 Li pz + 130 0.472681 7 Li pz 70 -0.459890 5 Li px + 76 0.411047 5 Li pz 134 0.406021 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.321571D-02 - MO Center= 4.8D-01, 2.5D+00, 2.7D-01, r^2= 2.8D+01 + Vector 18 Occ=0.000000D+00 E=-7.285180D-02 + MO Center= 4.9D-01, 2.2D-01, 5.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.628967 1 Li s 73 -3.965867 5 Li s - 131 -3.737813 7 Li s 102 -2.781434 6 Li s - 16 1.077603 1 Li py 150 -0.901356 8 H s - 74 0.884423 5 Li px 134 0.810502 7 Li pz - 10 0.728435 1 Li s 15 0.722118 1 Li px + 102 -3.718288 6 Li s 14 3.597775 1 Li s + 150 -1.711283 8 H s 43 1.244069 3 H s + 69 0.991325 5 Li s 127 0.988017 7 Li s + 16 0.816768 1 Li py 128 0.772555 7 Li px + 72 0.751716 5 Li pz 104 -0.750543 6 Li py - Vector 19 Occ=0.000000D+00 E=-7.245497D-02 - MO Center= 3.3D-01, -4.0D-01, 3.7D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.223812D-02 + MO Center= 1.2D-01, 1.9D+00, 1.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.865062 6 Li s 131 -2.471007 7 Li s - 73 -2.420747 5 Li s 150 1.499608 8 H s - 43 -1.405879 3 H s 14 1.212945 1 Li s - 98 1.202447 6 Li s 10 1.030979 1 Li s - 69 -0.824264 5 Li s 127 -0.824477 7 Li s + 14 9.255027 1 Li s 73 -4.510714 5 Li s + 131 -4.526239 7 Li s 102 -1.367661 6 Li s + 10 1.235599 1 Li s 98 0.891534 6 Li s + 16 0.817416 1 Li py 76 -0.803014 5 Li pz + 132 -0.798797 7 Li px 134 0.778945 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.553308D-02 - MO Center= 4.1D-01, -8.5D-01, 3.9D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.510560D-02 + MO Center= 4.2D-01, -7.3D-01, 3.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.462491 6 Li s 73 -3.245278 5 Li s - 131 -3.243389 7 Li s 14 -2.434030 1 Li s - 43 -1.715527 3 H s 150 1.355379 8 H s - 103 -1.334484 6 Li px 105 -1.322113 6 Li pz - 98 1.162666 6 Li s 10 -1.062988 1 Li s + 102 9.856746 6 Li s 73 -3.466351 5 Li s + 131 -3.461316 7 Li s 14 -2.443488 1 Li s + 43 -1.792523 3 H s 150 1.438279 8 H s + 103 -1.415848 6 Li px 105 -1.407990 6 Li pz + 98 1.161048 6 Li s 10 -1.017424 1 Li s - Vector 21 Occ=0.000000D+00 E=-6.261689D-02 - MO Center= -9.0D-01, -2.6D+00, -9.0D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.196896D-02 + MO Center= -9.2D-01, -2.8D+00, -9.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.010988 6 Li s 14 -1.903580 1 Li s - 10 1.572372 1 Li s 73 -1.022058 5 Li s - 98 -0.975133 6 Li s 131 -0.970080 7 Li s - 15 -0.845885 1 Li px 33 0.834234 2 H s - 53 0.832076 4 H s 17 -0.811289 1 Li pz + 102 -3.101351 6 Li s 14 2.964363 1 Li s + 10 -1.668305 1 Li s 98 1.006796 6 Li s + 15 1.000934 1 Li px 17 0.952763 1 Li pz + 33 -0.911334 2 H s 53 -0.914423 4 H s + 100 0.681643 6 Li py 12 -0.631077 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.116994D-02 - MO Center= 5.9D-01, 1.5D-01, 6.1D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.115053D-02 + MO Center= 4.9D-01, 8.2D-02, 5.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.776172 7 Li s 73 2.684301 5 Li s - 103 -1.375320 6 Li px 105 1.373435 6 Li pz - 132 -1.145197 7 Li px 76 1.125424 5 Li pz - 101 1.041570 6 Li pz 99 -1.026367 6 Li px - 17 -0.914393 1 Li pz 15 0.880297 1 Li px + 131 -2.928855 7 Li s 73 2.804587 5 Li s + 103 -1.333214 6 Li px 105 1.317839 6 Li pz + 132 -1.169050 7 Li px 76 1.144983 5 Li pz + 101 1.022881 6 Li pz 99 -1.003951 6 Li px + 17 -0.860243 1 Li pz 13 -0.820558 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.445870D-02 - MO Center= 2.2D+00, -4.3D-01, 2.1D+00, r^2= 3.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.335036D-02 + MO Center= 2.1D+00, -3.5D-01, 2.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.643785 1 Li s 102 -8.457102 6 Li s - 73 -3.768254 5 Li s 131 -3.731831 7 Li s - 10 3.369449 1 Li s 103 2.108764 6 Li px - 105 2.073397 6 Li pz 15 1.965660 1 Li px - 17 1.934423 1 Li pz 98 -1.851466 6 Li s + 14 16.343830 1 Li s 102 -8.051849 6 Li s + 73 -3.796880 5 Li s 131 -3.767101 7 Li s + 10 3.554484 1 Li s 103 2.020379 6 Li px + 105 1.976468 6 Li pz 98 -1.807970 6 Li s + 15 1.737651 1 Li px 17 1.723847 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.240958D-02 - MO Center= 2.0D-01, 5.5D-01, -2.2D+00, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.220675D-02 + MO Center= -2.4D-01, 3.4D-01, -1.6D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.387688 6 Li s 73 -3.006211 5 Li s - 131 -2.933512 7 Li s 98 2.123590 6 Li s - 43 -1.209131 3 H s 105 -1.167895 6 Li pz - 15 -1.137229 1 Li px 76 -1.048897 5 Li pz - 74 1.016747 5 Li px 134 0.992879 7 Li pz + 102 7.526450 6 Li s 131 -2.630290 7 Li s + 73 -2.549927 5 Li s 98 2.490355 6 Li s + 14 -1.886093 1 Li s 43 -1.370490 3 H s + 15 -1.357244 1 Li px 105 -1.352516 6 Li pz + 103 -1.278977 6 Li px 17 -1.178727 1 Li pz - Vector 25 Occ=0.000000D+00 E=-5.234298D-02 - MO Center= -2.5D+00, 1.3D+00, -6.5D-02, r^2= 5.1D+01 + Vector 25 Occ=0.000000D+00 E=-5.197555D-02 + MO Center= -2.1D+00, 1.4D+00, -6.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.374319 6 Li s 132 -1.046995 7 Li px - 17 -0.941778 1 Li pz 131 -0.865839 7 Li s - 103 -0.821897 6 Li px 128 -0.775963 7 Li px - 53 -0.683839 4 H s 76 0.674803 5 Li pz - 72 0.657091 5 Li pz 127 -0.639939 7 Li s + 102 -0.886041 6 Li s 132 0.841408 7 Li px + 17 0.810689 1 Li pz 128 0.757074 7 Li px + 53 0.681843 4 H s 72 -0.682726 5 Li pz + 127 0.674209 7 Li s 76 -0.621855 5 Li pz + 69 -0.577905 5 Li s 73 0.571609 5 Li s - Vector 26 Occ=0.000000D+00 E=-4.753258D-02 - MO Center= -8.4D-01, -2.2D+00, -8.1D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.674095D-02 + MO Center= -9.0D-01, -2.0D+00, -8.7D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.725417 1 Li s 102 -4.390960 6 Li s - 15 1.694337 1 Li px 73 -1.671434 5 Li s - 17 1.628888 1 Li pz 131 -1.592719 7 Li s - 10 1.430485 1 Li s 16 1.103693 1 Li py - 33 -0.967557 2 H s 53 -0.958556 4 H s + 14 7.181745 1 Li s 102 -5.525580 6 Li s + 10 1.761169 1 Li s 15 1.651021 1 Li px + 17 1.557757 1 Li pz 33 -1.031041 2 H s + 53 -1.024441 4 H s 16 0.862122 1 Li py + 73 -0.864152 5 Li s 11 0.857440 1 Li px - Vector 27 Occ=0.000000D+00 E=-4.666658D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.620325D-02 + MO Center= -1.2D+00, -2.0D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.785645 7 Li s 73 3.756417 5 Li s - 17 2.267738 1 Li pz 15 -2.183726 1 Li px - 76 0.576924 5 Li pz 132 -0.576136 7 Li px - 103 0.506451 6 Li px 105 -0.504978 6 Li pz - 127 -0.470847 7 Li s 69 0.453648 5 Li s + 131 -4.927884 7 Li s 73 4.891196 5 Li s + 17 2.715089 1 Li pz 15 -2.617332 1 Li px + 76 0.662232 5 Li pz 132 -0.660155 7 Li px + 127 -0.616015 7 Li s 69 0.592573 5 Li s + 13 0.493349 1 Li pz 103 0.464600 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.244556D-02 - MO Center= -2.3D-01, -1.0D+00, -2.5D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.121798D-02 + MO Center= -6.8D-02, -1.1D+00, -9.3D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.503633 6 Li s 131 -8.150354 7 Li s - 73 -8.094389 5 Li s 14 6.390331 1 Li s - 16 2.992363 1 Li py 104 2.306937 6 Li py - 10 -1.991005 1 Li s 103 -1.540359 6 Li px - 105 -1.499904 6 Li pz 76 -1.345548 5 Li pz + 102 8.103552 6 Li s 131 -7.001363 7 Li s + 73 -6.843946 5 Li s 14 6.348436 1 Li s + 16 2.946752 1 Li py 10 -2.095116 1 Li s + 104 2.015951 6 Li py 103 -1.257550 6 Li px + 105 -1.205026 6 Li pz 132 -1.113374 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.106784D-02 - MO Center= 4.8D-01, -1.6D+00, 4.4D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.020540D-02 + MO Center= 4.2D-01, -1.5D+00, 3.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.161415 5 Li s 131 -2.158385 7 Li s - 76 1.134876 5 Li pz 132 -1.119601 7 Li px - 75 0.928637 5 Li py 133 -0.929464 7 Li py - 103 -0.904928 6 Li px 105 0.905010 6 Li pz - 134 0.872497 7 Li pz 74 -0.864768 5 Li px + 17 -1.309237 1 Li pz 15 1.291946 1 Li px + 75 1.149191 5 Li py 133 -1.129380 7 Li py + 76 0.975953 5 Li pz 132 -0.961409 7 Li px + 105 0.819446 6 Li pz 103 -0.806834 6 Li px + 73 0.678142 5 Li s 134 0.664129 7 Li pz - Vector 30 Occ=0.000000D+00 E=-3.950343D-02 - MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.843330D-02 + MO Center= -1.8D+00, -1.5D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.417731 1 Li s 73 -8.743474 5 Li s - 131 -8.685691 7 Li s 102 8.409404 6 Li s - 16 3.042762 1 Li py 76 -2.077532 5 Li pz - 132 -2.063531 7 Li px 98 1.503925 6 Li s - 15 1.436288 1 Li px 17 1.410463 1 Li pz + 14 11.581175 1 Li s 73 -9.264325 5 Li s + 131 -9.284421 7 Li s 102 7.442075 6 Li s + 16 3.342069 1 Li py 76 -2.166236 5 Li pz + 132 -2.154606 7 Li px 15 1.586739 1 Li px + 17 1.592801 1 Li pz 98 1.342635 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.415306D-02 - MO Center= -4.0D-01, -1.7D+00, 1.5D-01, r^2= 6.1D+01 + Vector 31 Occ=0.000000D+00 E=-3.410534D-02 + MO Center= -1.8D-01, -1.6D+00, -1.6D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 28.927891 7 Li s 73 -23.479453 5 Li s - 17 -8.541477 1 Li pz 15 7.904142 1 Li px - 133 -4.556310 7 Li py 134 -4.313784 7 Li pz - 14 -3.992116 1 Li s 75 3.767674 5 Li py - 127 3.684522 7 Li s 69 -3.506239 5 Li s + 131 -26.300112 7 Li s 73 26.092263 5 Li s + 17 8.413659 1 Li pz 15 -8.282603 1 Li px + 75 -4.065609 5 Li py 133 4.073114 7 Li py + 134 3.911102 7 Li pz 74 -3.821291 5 Li px + 69 3.785312 5 Li s 127 -3.793982 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.412974D-02 - MO Center= 7.2D-01, -8.6D-01, 1.5D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.244935D-02 + MO Center= 5.5D-01, -8.8D-01, 5.3D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.180180 1 Li s 73 -24.073081 5 Li s - 131 -17.123472 7 Li s 102 10.784233 6 Li s - 76 -3.859693 5 Li pz 74 3.728425 5 Li px - 75 3.653309 5 Li py 132 -3.130343 7 Li px - 15 3.097560 1 Li px 134 2.780865 7 Li pz + 14 34.716215 1 Li s 73 -21.334022 5 Li s + 131 -21.060523 7 Li s 102 8.495573 6 Li s + 76 -3.719924 5 Li pz 132 -3.642801 7 Li px + 134 3.328017 7 Li pz 74 3.291329 5 Li px + 75 3.081167 5 Li py 133 3.004709 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.803246D-02 - MO Center= -8.0D-01, -8.0D-01, -8.1D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.755553D-02 + MO Center= -9.2D-01, -7.6D-01, -9.4D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.939201 1 Li s 102 -8.422735 6 Li s - 16 4.199744 1 Li py 131 -4.085515 7 Li s - 73 -3.997331 5 Li s 104 -3.200157 6 Li py - 74 2.785363 5 Li px 134 2.747310 7 Li pz - 132 1.841678 7 Li px 76 1.825770 5 Li pz + 14 19.867477 1 Li s 102 -9.093322 6 Li s + 131 -5.201740 7 Li s 73 -5.077513 5 Li s + 16 4.370706 1 Li py 104 -3.034540 6 Li py + 74 2.893311 5 Li px 134 2.860932 7 Li pz + 76 1.576081 5 Li pz 132 1.583767 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.631607D-02 - MO Center= 6.1D-01, -7.4D-01, 5.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.546195D-02 + MO Center= 4.7D-01, -7.9D-01, 4.8D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.192136 6 Li pz 103 4.091630 6 Li px - 74 -3.392351 5 Li px 134 3.386891 7 Li pz - 15 -2.897870 1 Li px 17 2.894320 1 Li pz - 73 2.169132 5 Li s 131 -2.116653 7 Li s - 101 1.202949 6 Li pz 99 -1.188405 6 Li px + 105 -4.446901 6 Li pz 103 4.375210 6 Li px + 74 -2.777539 5 Li px 134 2.780906 7 Li pz + 17 2.085083 1 Li pz 15 -2.073359 1 Li px + 132 1.597388 7 Li px 76 -1.520610 5 Li pz + 131 1.375930 7 Li s 73 -1.368252 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.497065D-02 - MO Center= 1.4D+00, -1.7D+00, 1.4D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.332521D-02 + MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.612729 1 Li s 102 -43.991309 6 Li s - 103 8.194567 6 Li px 105 8.024939 6 Li pz - 15 7.606970 1 Li px 17 7.538587 1 Li pz - 10 -3.587478 1 Li s 73 -3.289889 5 Li s - 131 -3.232566 7 Li s 16 1.804878 1 Li py + 14 53.503942 1 Li s 102 -47.786890 6 Li s + 103 8.796161 6 Li px 105 8.609359 6 Li pz + 15 8.127091 1 Li px 17 8.030304 1 Li pz + 10 -3.039543 1 Li s 73 -2.940797 5 Li s + 131 -2.695298 7 Li s 16 1.839012 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.317695D-02 - MO Center= -1.4D+00, 1.1D+00, -1.3D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.196796D-02 + MO Center= -1.3D+00, 7.1D-01, -1.3D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.749308 5 Li s 131 -16.673098 7 Li s - 76 5.082790 5 Li pz 132 -5.054502 7 Li px - 105 3.111253 6 Li pz 103 -2.966423 6 Li px - 33 -2.398054 2 H s 53 2.364861 4 H s - 75 -2.250467 5 Li py 133 2.215453 7 Li py + 73 14.178623 5 Li s 131 -14.158032 7 Li s + 76 4.736482 5 Li pz 132 -4.708964 7 Li px + 105 2.439248 6 Li pz 33 -2.296381 2 H s + 53 2.241072 4 H s 103 -2.187724 6 Li px + 134 1.997080 7 Li pz 74 -1.928301 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.058225D-02 - MO Center= -1.2D+00, -3.0D-01, -1.2D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.944920D-02 + MO Center= -1.0D+00, -2.4D-01, -1.0D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.580549 1 Li s 102 -14.024890 6 Li s - 10 4.785718 1 Li s 15 4.349160 1 Li px - 17 4.286486 1 Li pz 69 -4.185561 5 Li s - 127 -4.193262 7 Li s 73 -3.177932 5 Li s - 131 -3.109145 7 Li s 12 2.590875 1 Li py + 14 22.284855 1 Li s 102 -12.724574 6 Li s + 10 5.797154 1 Li s 131 -4.747602 7 Li s + 73 -4.562848 5 Li s 17 4.350326 1 Li pz + 15 4.300393 1 Li px 69 -4.310983 5 Li s + 127 -4.278469 7 Li s 12 2.736511 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.962863D-02 - MO Center= -2.9D-01, 8.1D-01, -2.9D-01, r^2= 7.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.841400D-02 + MO Center= -3.7D-01, 1.2D+00, -3.3D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.764565 5 Li s 131 -19.779759 7 Li s - 17 8.642215 1 Li pz 15 -8.502268 1 Li px - 69 -4.320224 5 Li s 127 4.313863 7 Li s - 75 -3.909521 5 Li py 133 3.883936 7 Li py - 134 3.896410 7 Li pz 74 -3.856759 5 Li px + 73 22.812727 5 Li s 131 -22.875402 7 Li s + 17 9.594943 1 Li pz 15 -9.471275 1 Li px + 75 -4.356795 5 Li py 133 4.334619 7 Li py + 134 4.316125 7 Li pz 74 -4.241893 5 Li px + 127 4.173571 7 Li s 69 -4.119719 5 Li s - Vector 39 Occ=0.000000D+00 E=-1.803002D-02 - MO Center= -1.1D-01, -3.0D-02, -9.4D-02, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.667414D-02 + MO Center= -1.3D-01, 3.2D-02, -1.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.389477 1 Li s 131 -15.852150 7 Li s - 73 -15.721485 5 Li s 98 -6.049331 6 Li s - 16 4.824184 1 Li py 33 4.052081 2 H s - 53 4.061421 4 H s 102 3.443967 6 Li s - 134 3.123895 7 Li pz 74 3.063100 5 Li px + 14 27.289933 1 Li s 131 -15.637450 7 Li s + 73 -15.540200 5 Li s 98 -5.893854 6 Li s + 16 4.849790 1 Li py 33 4.086948 2 H s + 53 4.104072 4 H s 102 4.098054 6 Li s + 134 2.998337 7 Li pz 74 2.949365 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.477313D-02 - MO Center= 2.4D-01, -9.8D-01, 2.3D-01, r^2= 4.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.414002D-02 + MO Center= 1.6D-01, -1.0D+00, 1.5D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.966601 1 Li s 102 -29.097101 6 Li s - 10 8.639916 1 Li s 131 -7.777591 7 Li s - 73 -7.704728 5 Li s 98 -5.990597 6 Li s - 103 4.499146 6 Li px 105 4.432999 6 Li pz - 15 4.291424 1 Li px 17 4.262694 1 Li pz + 14 42.514005 1 Li s 102 -26.141733 6 Li s + 10 8.476122 1 Li s 73 -8.485800 5 Li s + 131 -8.475479 7 Li s 98 -6.099122 6 Li s + 16 4.730350 1 Li py 103 3.967836 6 Li px + 105 3.903286 6 Li pz 15 3.420861 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.264903D-03 - MO Center= -6.7D-01, 1.6D-01, -6.6D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.449004D-03 + MO Center= -7.3D-01, 1.1D-01, -7.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.690437 6 Li s 14 -14.364258 1 Li s - 73 -8.159334 5 Li s 131 -8.064445 7 Li s - 98 5.313054 6 Li s 103 -4.434313 6 Li px - 105 -4.369233 6 Li pz 15 -3.453506 1 Li px - 17 -3.418723 1 Li pz 43 3.289137 3 H s + 102 29.772029 6 Li s 14 -14.434345 1 Li s + 73 -8.136282 5 Li s 131 -8.036280 7 Li s + 98 5.901346 6 Li s 103 -4.410830 6 Li px + 105 -4.355047 6 Li pz 15 -3.531660 1 Li px + 17 -3.490009 1 Li pz 43 3.423711 3 H s - Vector 42 Occ=0.000000D+00 E= 4.370396D-04 - MO Center= -3.7D-01, 1.6D-01, -3.7D-01, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 1.603054D-03 + MO Center= -3.3D-01, -4.9D-02, -3.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.437444 1 Li s 73 -11.380059 5 Li s - 131 -11.322847 7 Li s 10 6.264670 1 Li s - 69 -3.992558 5 Li s 127 -3.991475 7 Li s - 16 3.309822 1 Li py 134 2.233996 7 Li pz - 74 2.212637 5 Li px 11 2.039057 1 Li px + 14 22.437878 1 Li s 73 -11.011972 5 Li s + 131 -10.820206 7 Li s 10 6.195525 1 Li s + 69 -3.838735 5 Li s 127 -3.840157 7 Li s + 16 3.407496 1 Li py 74 2.112700 5 Li px + 134 2.113308 7 Li pz 11 1.968515 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.910554D-03 - MO Center= -6.6D-01, -1.7D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.764736D-03 + MO Center= -6.6D-01, -1.8D+00, -6.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.874966 7 Li s 73 11.767734 5 Li s - 17 5.106186 1 Li pz 15 -5.007480 1 Li px - 134 1.575395 7 Li pz 74 -1.534785 5 Li px - 33 -1.459829 2 H s 53 1.462863 4 H s - 75 -1.426286 5 Li py 133 1.426025 7 Li py + 131 -12.272589 7 Li s 73 11.911534 5 Li s + 17 5.477194 1 Li pz 15 -5.333289 1 Li px + 134 1.581449 7 Li pz 74 -1.492686 5 Li px + 133 1.488686 7 Li py 75 -1.470254 5 Li py + 53 1.270703 4 H s 33 -1.247194 2 H s - Vector 44 Occ=0.000000D+00 E= 5.835618D-03 - MO Center= -7.1D-01, 7.4D-01, -7.0D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 6.367201D-03 + MO Center= -7.2D-01, 6.9D-01, -7.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.569012 1 Li s 102 -9.868912 6 Li s - 73 -7.368050 5 Li s 131 -7.371637 7 Li s - 10 4.476988 1 Li s 69 -4.155054 5 Li s - 127 -4.166255 7 Li s 15 3.566628 1 Li px - 17 3.523225 1 Li pz 98 -3.372275 6 Li s + 14 27.348090 1 Li s 102 -10.094572 6 Li s + 131 -7.573261 7 Li s 73 -7.452405 5 Li s + 10 5.938775 1 Li s 69 -4.856862 5 Li s + 127 -4.856604 7 Li s 98 -4.224559 6 Li s + 15 3.429226 1 Li px 17 3.403539 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.829073D-03 - MO Center= -4.9D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 8.814259D-03 + MO Center= -5.1D-01, -1.1D+00, -5.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.915737 5 Li s 131 -12.836650 7 Li s - 33 -5.115549 2 H s 53 5.101442 4 H s - 17 3.479993 1 Li pz 15 -3.434798 1 Li px - 75 -2.247384 5 Li py 133 2.227293 7 Li py - 134 1.513892 7 Li pz 74 -1.496813 5 Li px + 131 -13.793609 7 Li s 73 13.571583 5 Li s + 33 -4.762024 2 H s 53 4.733556 4 H s + 17 4.170354 1 Li pz 15 -4.036586 1 Li px + 133 2.551801 7 Li py 75 -2.523073 5 Li py + 134 1.567943 7 Li pz 74 -1.504442 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.334305D-03 - MO Center= 1.1D-02, -1.2D-01, -3.6D-03, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.505723D-03 + MO Center= -4.0D-02, -1.0D-01, -6.5D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.868215 1 Li s 73 -10.978242 5 Li s - 131 -10.724751 7 Li s 10 -5.185848 1 Li s - 69 3.261078 5 Li s 127 3.229557 7 Li s - 102 2.758849 6 Li s 98 2.673352 6 Li s - 76 -2.595385 5 Li pz 132 -2.534665 7 Li px + 14 23.141893 1 Li s 73 -12.321111 5 Li s + 131 -11.648093 7 Li s 10 -4.488732 1 Li s + 76 -2.865526 5 Li pz 69 2.776525 5 Li s + 132 -2.760360 7 Li px 127 2.730832 7 Li s + 15 2.297224 1 Li px 75 2.186552 5 Li py - Vector 47 Occ=0.000000D+00 E= 1.351219D-02 - MO Center= -4.9D-01, 2.6D-01, -5.0D-01, r^2= 4.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.446665D-02 + MO Center= -5.5D-01, 7.3D-02, -5.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.012265 7 Li s 73 10.764720 5 Li s - 127 2.447958 7 Li s 69 -2.400595 5 Li s - 33 -2.263756 2 H s 53 2.263322 4 H s - 132 -2.208829 7 Li px 76 2.183563 5 Li pz - 134 2.192596 7 Li pz 74 -2.130539 5 Li px + 131 -13.834538 7 Li s 73 13.453517 5 Li s + 53 3.215717 4 H s 33 -3.193946 2 H s + 127 2.567253 7 Li s 132 -2.570898 7 Li px + 69 -2.525445 5 Li s 76 2.522649 5 Li pz + 134 2.520385 7 Li pz 74 -2.439685 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.820787D-02 - MO Center= 4.6D-01, -1.3D+00, 4.5D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.877620D-02 + MO Center= 4.0D-01, -1.2D+00, 4.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.435143 6 Li s 73 -10.435135 5 Li s - 131 -10.459559 7 Li s 98 -8.731173 6 Li s - 103 -3.024274 6 Li px 105 -2.959982 6 Li pz - 33 2.818551 2 H s 53 2.803712 4 H s - 76 -2.659578 5 Li pz 132 -2.660087 7 Li px + 102 19.648553 6 Li s 131 -10.204317 7 Li s + 73 -10.141289 5 Li s 98 -9.034922 6 Li s + 33 2.944421 2 H s 53 2.902060 4 H s + 103 -2.854629 6 Li px 105 -2.798892 6 Li pz + 76 -2.581515 5 Li pz 132 -2.580189 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.314112D-02 - MO Center= -8.1D-01, -1.2D+00, -8.0D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.321835D-02 + MO Center= -7.8D-01, -1.1D+00, -7.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.084974 6 Li s 73 -9.464252 5 Li s - 131 -9.449615 7 Li s 98 -8.584091 6 Li s - 14 5.092078 1 Li s 10 4.505548 1 Li s - 103 -2.579420 6 Li px 105 -2.530097 6 Li pz - 33 2.436988 2 H s 53 2.416081 4 H s + 102 15.673282 6 Li s 73 -8.500090 5 Li s + 98 -8.275793 6 Li s 131 -8.279109 7 Li s + 10 4.659322 1 Li s 103 -2.843886 6 Li px + 105 -2.797303 6 Li pz 53 2.283535 4 H s + 33 2.249791 2 H s 11 2.093685 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.648686D-02 - MO Center= -4.5D-01, -5.6D-01, -4.4D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.630860D-02 + MO Center= -5.9D-01, -5.5D-01, -5.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.100030 5 Li s 131 -27.191620 7 Li s - 17 7.411630 1 Li pz 15 -7.272956 1 Li px - 134 4.108375 7 Li pz 74 -4.020793 5 Li px - 75 -3.894829 5 Li py 133 3.868634 7 Li py - 76 3.361597 5 Li pz 69 -3.341769 5 Li s + 131 -24.676442 7 Li s 73 24.533341 5 Li s + 17 7.175381 1 Li pz 15 -7.081383 1 Li px + 33 3.909566 2 H s 53 -3.887916 4 H s + 134 3.831600 7 Li pz 74 -3.740057 5 Li px + 75 -3.469537 5 Li py 133 3.460612 7 Li py - Vector 51 Occ=0.000000D+00 E= 3.005575D-02 - MO Center= 1.4D-01, -4.7D-01, 1.4D-01, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 2.894881D-02 + MO Center= 1.5D-01, -5.2D-01, 1.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.414833 5 Li s 131 -7.309919 7 Li s - 103 -2.870611 6 Li px 105 2.883379 6 Li pz - 69 -2.844148 5 Li s 127 2.844729 7 Li s - 76 2.176908 5 Li pz 132 -2.179119 7 Li px - 101 -1.896152 6 Li pz 99 1.841933 6 Li px + 73 11.126355 5 Li s 131 -11.036967 7 Li s + 69 -3.215305 5 Li s 127 3.210790 7 Li s + 105 3.135006 6 Li pz 103 -3.105376 6 Li px + 76 2.673777 5 Li pz 132 -2.673134 7 Li px + 75 -1.881026 5 Li py 101 -1.856907 6 Li pz - Vector 52 Occ=0.000000D+00 E= 3.163359D-02 - MO Center= -1.9D-01, -1.4D+00, -1.9D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.146914D-02 + MO Center= -2.1D-01, -1.3D+00, -2.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.630151 1 Li s 102 -17.628412 6 Li s - 73 -10.136123 5 Li s 131 -10.082003 7 Li s - 33 4.386435 2 H s 53 4.399398 4 H s - 15 4.297104 1 Li px 17 4.218182 1 Li pz - 103 3.079986 6 Li px 105 3.052742 6 Li pz + 14 40.299848 1 Li s 102 -18.607454 6 Li s + 73 -10.477183 5 Li s 131 -10.476919 7 Li s + 33 4.469158 2 H s 53 4.466040 4 H s + 15 4.107171 1 Li px 17 4.054476 1 Li pz + 103 3.183073 6 Li px 105 3.151203 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.701004D-02 - MO Center= 1.4D-01, -4.9D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.666823D-02 + MO Center= 1.6D-01, -5.3D-01, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.821780 6 Li s 69 -4.780684 5 Li s - 127 -4.783952 7 Li s 14 -2.777315 1 Li s - 100 2.731649 6 Li py 72 -2.326634 5 Li pz - 128 -2.318338 7 Li px 43 2.095096 3 H s - 73 1.963373 5 Li s 131 1.942699 7 Li s + 98 6.441244 6 Li s 69 -4.538604 5 Li s + 127 -4.548120 7 Li s 14 -2.842438 1 Li s + 100 2.745149 6 Li py 43 2.216304 3 H s + 72 -2.227160 5 Li pz 128 -2.226204 7 Li px + 73 1.959831 5 Li s 131 1.947861 7 Li s - Vector 54 Occ=0.000000D+00 E= 4.700568D-02 - MO Center= -9.4D-01, -1.4D+00, -9.3D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.765206D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.193247 1 Li s 10 -14.739318 1 Li s - 73 -12.013219 5 Li s 131 -11.992298 7 Li s - 102 -6.890327 6 Li s 98 5.501364 6 Li s - 16 3.746446 1 Li py 69 3.589648 5 Li s - 127 3.602844 7 Li s 15 3.221259 1 Li px + 14 35.472355 1 Li s 10 -15.444033 1 Li s + 73 -13.006114 5 Li s 131 -12.983799 7 Li s + 102 -8.100454 6 Li s 98 5.235050 6 Li s + 16 4.100888 1 Li py 69 3.748686 5 Li s + 127 3.762001 7 Li s 15 3.377462 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.902834D-02 - MO Center= -9.9D-01, -7.1D-01, -9.7D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.019317D-02 + MO Center= -9.3D-01, -6.9D-01, -9.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.441766 6 Li s 14 -6.129736 1 Li s - 98 -3.872829 6 Li s 127 3.525281 7 Li s - 69 3.502424 5 Li s 12 -2.819946 1 Li py - 10 -2.285333 1 Li s 15 -2.137693 1 Li px - 17 -2.095356 1 Li pz 103 -1.758217 6 Li px + 102 11.064967 6 Li s 14 -7.117712 1 Li s + 98 -3.497544 6 Li s 69 3.349487 5 Li s + 127 3.365162 7 Li s 12 -2.819821 1 Li py + 15 -2.392951 1 Li px 10 -2.370823 1 Li s + 17 -2.351565 1 Li pz 73 -2.036722 5 Li s - Vector 56 Occ=0.000000D+00 E= 6.763620D-02 - MO Center= 2.4D-01, -2.5D-01, 2.3D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.816725D-02 + MO Center= 1.4D-01, -1.5D-01, 1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.352076 5 Li s 131 -9.359250 7 Li s - 33 -4.801168 2 H s 53 4.791453 4 H s - 69 -4.745906 5 Li s 127 4.736069 7 Li s - 17 2.438730 1 Li pz 15 -2.389602 1 Li px - 134 2.003570 7 Li pz 74 -1.972630 5 Li px + 131 -10.027071 7 Li s 73 9.956779 5 Li s + 69 -5.279338 5 Li s 127 5.280118 7 Li s + 33 -4.608595 2 H s 53 4.541875 4 H s + 17 2.964051 1 Li pz 15 -2.864273 1 Li px + 134 2.094492 7 Li pz 74 -2.049516 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.993376D-02 - MO Center= -4.4D-01, -9.7D-01, -4.1D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.134330D-02 + MO Center= -3.9D-01, -1.0D+00, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -7.969901 2 H s 53 -7.968511 4 H s - 14 7.507026 1 Li s 102 -6.170812 6 Li s - 10 5.239999 1 Li s 98 2.513659 6 Li s - 13 1.944514 1 Li pz 11 1.836951 1 Li px - 69 1.484715 5 Li s 127 1.323756 7 Li s + 14 9.978105 1 Li s 102 -8.725222 6 Li s + 53 -8.216950 4 H s 33 -8.145105 2 H s + 10 4.764839 1 Li s 98 2.975129 6 Li s + 11 1.904309 1 Li px 13 1.874574 1 Li pz + 103 1.608510 6 Li px 69 1.594728 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.100824D-02 - MO Center= -6.8D-01, -1.3D+00, -7.1D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.157298D-02 + MO Center= 2.4D-01, 2.2D+00, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -3.767337 7 Li s 69 3.671299 5 Li s - 11 -3.173370 1 Li px 13 3.091204 1 Li pz - 17 -2.067026 1 Li pz 73 -1.889297 5 Li s - 15 1.850349 1 Li px 131 1.858885 7 Li s - 70 -1.621327 5 Li px 130 1.604557 7 Li pz + 102 -24.032672 6 Li s 14 22.112015 1 Li s + 43 -5.661303 3 H s 150 5.393374 8 H s + 103 3.671086 6 Li px 105 3.619785 6 Li pz + 98 -3.322275 6 Li s 15 2.800018 1 Li px + 17 2.791225 1 Li pz 42 2.585134 3 H s - Vector 59 Occ=0.000000D+00 E= 7.136247D-02 - MO Center= 2.5D-01, 2.2D+00, 2.6D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.267789D-02 + MO Center= -5.5D-01, -1.4D+00, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.971817 6 Li s 14 23.408183 1 Li s - 43 -5.554403 3 H s 150 5.278226 8 H s - 103 3.847396 6 Li px 105 3.812279 6 Li pz - 15 3.094201 1 Li px 17 2.975159 1 Li pz - 42 2.566985 3 H s 149 -2.542496 8 H s + 69 -3.113009 5 Li s 13 -3.080178 1 Li pz + 127 3.095048 7 Li s 11 3.018986 1 Li px + 15 -1.787421 1 Li px 17 1.778849 1 Li pz + 70 1.405333 5 Li px 130 -1.412282 7 Li pz + 73 1.218440 5 Li s 131 -1.224395 7 Li s - Vector 60 Occ=0.000000D+00 E= 8.691074D-02 - MO Center= 2.7D-01, -7.5D-01, 2.6D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.777939D-02 + MO Center= 2.5D-01, -7.6D-01, 2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.781973 1 Li s 98 -7.374961 6 Li s - 10 5.215235 1 Li s 33 4.248310 2 H s - 53 4.232509 4 H s 73 -4.179186 5 Li s - 131 -4.176603 7 Li s 127 -3.362343 7 Li s - 69 -3.345271 5 Li s 99 2.221573 6 Li px + 14 11.339046 1 Li s 98 -7.567868 6 Li s + 10 5.708509 1 Li s 73 -4.645393 5 Li s + 131 -4.606594 7 Li s 33 3.790089 2 H s + 53 3.753306 4 H s 127 -3.291078 7 Li s + 69 -3.242865 5 Li s 99 2.244464 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.188262D-01 - MO Center= -2.1D-01, -4.0D-01, -2.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.208460D-01 + MO Center= -2.0D-01, -4.6D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.073809 1 Li s 98 -2.061275 6 Li s - 131 -1.824429 7 Li s 73 -1.814251 5 Li s - 10 1.578928 1 Li s 102 1.537058 6 Li s - 94 0.882899 6 Li s 143 0.801937 7 Li dxz - 85 0.797261 5 Li dxz 99 0.791929 6 Li px + 98 2.559541 6 Li s 10 -2.090403 1 Li s + 14 -1.967307 1 Li s 73 1.704237 5 Li s + 131 1.696817 7 Li s 102 -1.438028 6 Li s + 99 -0.952595 6 Li px 101 -0.927992 6 Li pz + 94 -0.886882 6 Li s 85 -0.773067 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.222290D-01 - MO Center= -5.0D-01, -7.8D-02, -4.8D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.227978D-01 + MO Center= -5.6D-01, -6.9D-02, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.930550 4 H s 33 0.923719 2 H s - 52 0.741838 4 H s 32 -0.737661 2 H s - 83 0.539608 5 Li dxx 146 -0.532344 7 Li dzz - 142 0.500754 7 Li dxy 87 -0.486503 5 Li dyz - 13 -0.454423 1 Li pz 11 0.450413 1 Li px + 53 -0.878275 4 H s 33 0.861780 2 H s + 52 0.774128 4 H s 32 -0.749263 2 H s + 83 0.548270 5 Li dxx 146 -0.545524 7 Li dzz + 142 0.490890 7 Li dxy 87 -0.487455 5 Li dyz + 13 -0.444662 1 Li pz 11 0.411041 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.276843D-01 - MO Center= -4.0D-01, -5.0D-01, -4.2D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.293969D-01 + MO Center= -4.6D-01, -5.0D-01, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.097626 1 Li s 98 -3.851552 6 Li s - 69 -2.706102 5 Li s 127 -2.707593 7 Li s - 14 2.316593 1 Li s 33 1.796096 2 H s - 53 1.772974 4 H s 12 1.301741 1 Li py - 11 1.257013 1 Li px 13 1.241831 1 Li pz + 10 6.395917 1 Li s 98 -3.932210 6 Li s + 69 -2.807134 5 Li s 127 -2.818494 7 Li s + 14 2.779749 1 Li s 33 1.850755 2 H s + 53 1.776164 4 H s 12 1.424626 1 Li py + 11 1.257103 1 Li px 13 1.232183 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.341110D-01 - MO Center= 3.6D-02, -7.3D-01, 2.5D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.309632D-01 + MO Center= 1.5D-02, -7.4D-01, 4.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.608131 2 H s 53 -3.602637 4 H s - 13 -0.964521 1 Li pz 11 0.941557 1 Li px - 52 0.667442 4 H s 32 -0.663652 2 H s - 116 0.569427 6 Li dyz 113 -0.559161 6 Li dxy - 144 -0.558790 7 Li dyy 86 0.554548 5 Li dyy + 33 3.795577 2 H s 53 -3.813243 4 H s + 13 -1.050239 1 Li pz 11 1.015381 1 Li px + 52 0.781659 4 H s 32 -0.773754 2 H s + 116 0.573992 6 Li dyz 113 -0.564473 6 Li dxy + 144 -0.536684 7 Li dyy 86 0.529849 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.638842D-01 - MO Center= -1.4D-01, -6.8D-01, -1.6D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.632388D-01 + MO Center= -1.9D-01, -6.4D-01, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.838655 1 Li s 102 2.325818 6 Li s - 53 2.119530 4 H s 33 2.034276 2 H s - 131 -1.935487 7 Li s 73 -1.825397 5 Li s - 69 -1.699113 5 Li s 127 -1.683664 7 Li s - 14 1.576322 1 Li s 98 -1.536614 6 Li s + 10 4.351638 1 Li s 102 2.196166 6 Li s + 131 -2.089553 7 Li s 53 2.077106 4 H s + 14 2.040246 1 Li s 33 1.964949 2 H s + 73 -1.952775 5 Li s 98 -1.934451 6 Li s + 69 -1.788910 5 Li s 127 -1.770488 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.657835D-01 - MO Center= -4.0D-01, -3.1D-01, -3.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.658284D-01 + MO Center= -4.4D-01, -3.1D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.555207 5 Li s 33 2.512551 2 H s - 131 2.462142 7 Li s 53 -2.421592 4 H s - 17 -0.908562 1 Li pz 15 0.895285 1 Li px - 144 -0.735045 7 Li dyy 85 0.724054 5 Li dxz - 86 0.711295 5 Li dyy 143 -0.709631 7 Li dxz + 73 -2.671125 5 Li s 131 2.570430 7 Li s + 33 2.505708 2 H s 53 -2.421416 4 H s + 17 -0.977131 1 Li pz 15 0.960987 1 Li px + 85 0.748856 5 Li dxz 143 -0.733400 7 Li dxz + 144 -0.711305 7 Li dyy 86 0.685442 5 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.695693D-01 - MO Center= -1.6D-01, -4.9D-01, -1.7D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.688707D-01 + MO Center= -1.5D-01, -5.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.853201 5 Li dxy 145 -0.844233 7 Li dyz - 143 -0.685322 7 Li dxz 85 0.680650 5 Li dxz - 116 0.662660 6 Li dyz 113 -0.654814 6 Li dxy - 52 0.649529 4 H s 32 -0.645666 2 H s - 142 -0.571700 7 Li dxy 87 0.562803 5 Li dyz + 84 0.841845 5 Li dxy 145 -0.842686 7 Li dyz + 116 0.707185 6 Li dyz 113 -0.695186 6 Li dxy + 52 0.666118 4 H s 32 -0.660474 2 H s + 143 -0.639133 7 Li dxz 85 0.632908 5 Li dxz + 142 -0.610717 7 Li dxy 87 0.602733 5 Li dyz - Vector 68 Occ=0.000000D+00 E= 2.014683D-01 - MO Center= -1.1D-01, -5.2D-01, -1.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.015478D-01 + MO Center= -9.6D-02, -5.3D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.416419 1 Li s 14 2.056027 1 Li s - 131 -1.224779 7 Li s 73 -1.202626 5 Li s - 98 -1.144271 6 Li s 87 -0.912489 5 Li dyz - 142 -0.915441 7 Li dxy 11 0.753734 1 Li px - 13 0.744393 1 Li pz 99 0.616846 6 Li px + 10 2.746726 1 Li s 14 1.832404 1 Li s + 131 -1.489435 7 Li s 73 -1.443774 5 Li s + 98 -1.415192 6 Li s 87 -0.999566 5 Li dyz + 142 -0.996711 7 Li dxy 102 0.950702 6 Li s + 11 0.776079 1 Li px 13 0.767930 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.034513D-01 - MO Center= -3.0D-01, -8.4D-01, -3.0D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.045794D-01 + MO Center= -3.7D-01, -8.8D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.621351 2 H s 53 -2.597921 4 H s - 73 -1.052398 5 Li s 131 1.033260 7 Li s - 84 -1.022610 5 Li dxy 145 1.026827 7 Li dyz - 9 -1.001672 1 Li pz 7 0.978713 1 Li px - 69 -0.811823 5 Li s 17 -0.800498 1 Li pz + 33 2.847565 2 H s 53 -2.779427 4 H s + 73 -1.389625 5 Li s 131 1.321678 7 Li s + 9 -1.106430 1 Li pz 7 1.084796 1 Li px + 84 -1.062145 5 Li dxy 145 1.062820 7 Li dyz + 17 -0.924714 1 Li pz 15 0.906397 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.102612D-01 - MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.092080D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.432690 1 Li s 53 2.696089 4 H s - 33 2.677122 2 H s 14 2.499013 1 Li s - 69 -2.380640 5 Li s 127 -2.387087 7 Li s - 98 -1.868743 6 Li s 131 -1.608009 7 Li s - 73 -1.595210 5 Li s 114 1.416753 6 Li dxz + 10 3.462169 1 Li s 14 2.808511 1 Li s + 53 2.790934 4 H s 33 2.685170 2 H s + 127 -2.443921 7 Li s 69 -2.422935 5 Li s + 98 -2.078399 6 Li s 131 -1.705489 7 Li s + 73 -1.638427 5 Li s 114 1.427322 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.237648D-01 - MO Center= -7.4D-02, -1.0D+00, -8.3D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.234773D-01 + MO Center= -1.1D-01, -9.8D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.247222 6 Li s 102 -3.821931 6 Li s - 10 2.371743 1 Li s 69 -2.335418 5 Li s - 127 -2.321627 7 Li s 73 1.451784 5 Li s - 131 1.434564 7 Li s 33 -1.032153 2 H s - 72 -1.024125 5 Li pz 128 -1.018148 7 Li px + 98 4.201887 6 Li s 102 -3.395214 6 Li s + 69 -2.509725 5 Li s 10 2.485387 1 Li s + 127 -2.494876 7 Li s 14 1.353594 1 Li s + 72 -1.113305 5 Li pz 128 -1.104822 7 Li px + 73 1.039118 5 Li s 99 -1.027132 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.357463D-01 - MO Center= -9.0D-01, -1.3D+00, -9.0D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.388854D-01 + MO Center= -8.0D-01, -1.4D+00, -7.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.727525 2 H s 52 -1.731534 4 H s - 33 1.722884 2 H s 53 -1.725414 4 H s - 131 1.364829 7 Li s 73 -1.351945 5 Li s - 24 1.330941 1 Li dxx 29 -1.327092 1 Li dzz - 127 -0.896478 7 Li s 69 0.863081 5 Li s + 32 2.051309 2 H s 52 -2.035298 4 H s + 33 1.912800 2 H s 53 -1.872235 4 H s + 73 -1.732996 5 Li s 131 1.734028 7 Li s + 24 1.371878 1 Li dxx 29 -1.367756 1 Li dzz + 127 -1.276213 7 Li s 69 1.247912 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.424130D-01 - MO Center= 3.9D-02, -1.1D+00, 3.2D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.453421D-01 + MO Center= -4.1D-03, -1.2D+00, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.634341 1 Li s 98 -5.469129 6 Li s - 33 4.227531 2 H s 53 4.213775 4 H s - 73 -2.177439 5 Li s 131 -2.173753 7 Li s - 102 -1.855614 6 Li s 10 -1.743955 1 Li s - 32 1.627135 2 H s 52 1.617597 4 H s + 14 7.065982 1 Li s 98 -5.593994 6 Li s + 33 4.018741 2 H s 53 4.031023 4 H s + 102 -2.516572 6 Li s 131 -2.099553 7 Li s + 73 -2.067183 5 Li s 6 -1.662149 1 Li s + 114 1.469711 6 Li dxz 99 1.411852 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.590777D-01 - MO Center= 2.4D-01, -7.4D-01, 2.3D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.556253D-01 + MO Center= 8.5D-02, -6.8D-01, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.726624 5 Li s 127 -2.736067 7 Li s - 131 2.023975 7 Li s 73 -2.000415 5 Li s - 53 -1.904319 4 H s 33 1.879506 2 H s - 87 -1.263183 5 Li dyz 142 1.253329 7 Li dxy - 52 -1.161593 4 H s 32 1.147649 2 H s + 127 -2.526879 7 Li s 69 2.512834 5 Li s + 53 -1.836995 4 H s 33 1.816272 2 H s + 131 1.805218 7 Li s 73 -1.784705 5 Li s + 87 -1.128676 5 Li dyz 142 1.120522 7 Li dxy + 116 1.066272 6 Li dyz 113 -1.052441 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.755278D-01 - MO Center= -4.1D-01, -9.7D-01, -4.0D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.779234D-01 + MO Center= -2.2D-01, -1.0D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.700878 1 Li s 10 -4.111635 1 Li s - 32 3.152617 2 H s 52 3.139574 4 H s - 73 -3.124152 5 Li s 131 -3.105765 7 Li s - 33 2.393739 2 H s 53 2.388760 4 H s - 94 -1.637843 6 Li s 98 1.619877 6 Li s + 14 6.241866 1 Li s 10 -4.358293 1 Li s + 32 3.609854 2 H s 52 3.611988 4 H s + 131 -3.302465 7 Li s 73 -3.283214 5 Li s + 33 3.236796 2 H s 53 3.249575 4 H s + 94 -2.448331 6 Li s 68 -1.411335 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.809112D-01 - MO Center= -3.3D-01, -6.5D-01, -3.3D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.825413D-01 + MO Center= -4.4D-01, -6.9D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.366985 1 Li s 102 -5.148216 6 Li s - 10 2.752167 1 Li s 33 -2.720211 2 H s - 53 -2.706670 4 H s 94 1.972069 6 Li s - 131 -1.868187 7 Li s 73 -1.834404 5 Li s - 32 -1.766224 2 H s 52 -1.744279 4 H s + 14 10.621575 1 Li s 102 -6.264274 6 Li s + 33 -2.554811 2 H s 53 -2.550821 4 H s + 131 -2.383619 7 Li s 73 -2.362665 5 Li s + 94 2.043606 6 Li s 10 2.014426 1 Li s + 65 1.516119 5 Li s 123 1.520404 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.086116D-01 - MO Center= -3.8D-02, -6.4D-01, -8.1D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.071207D-01 + MO Center= 1.5D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.638773 7 Li s 73 6.588262 5 Li s - 52 5.162943 4 H s 32 -5.087009 2 H s - 33 -3.164635 2 H s 53 3.178660 4 H s - 97 2.788191 6 Li pz 65 -2.698353 5 Li s - 123 2.644207 7 Li s 95 -2.580208 6 Li px + 102 8.083384 6 Li s 14 -6.370386 1 Li s + 10 5.946215 1 Li s 94 -4.214113 6 Li s + 98 -3.709161 6 Li s 95 3.314892 6 Li px + 97 3.264720 6 Li pz 7 3.048215 1 Li px + 9 3.006427 1 Li pz 6 2.772469 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.089002D-01 - MO Center= 1.2D-01, -2.3D-01, 1.6D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.092274D-01 + MO Center= -1.0D-01, -6.9D-01, -9.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.916408 6 Li s 14 -6.063950 1 Li s - 10 5.032256 1 Li s 94 -4.093534 6 Li s - 98 -3.363132 6 Li s 95 3.185737 6 Li px - 97 2.969118 6 Li pz 7 2.730350 1 Li px - 9 2.689780 1 Li pz 6 2.391442 1 Li s + 73 7.016980 5 Li s 131 -7.033859 7 Li s + 32 -5.089736 2 H s 52 5.066389 4 H s + 33 -3.458190 2 H s 53 3.455187 4 H s + 95 -2.814097 6 Li px 97 2.808159 6 Li pz + 123 2.737204 7 Li s 65 -2.716840 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.157347D-01 - MO Center= -2.1D-01, 9.3D-01, -2.1D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.176785D-01 + MO Center= -2.0D-01, 1.0D+00, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.496152 1 Li s 14 -2.569619 1 Li s - 65 -2.220372 5 Li s 69 -2.198543 5 Li s - 123 -2.184625 7 Li s 127 -2.185874 7 Li s - 98 -2.116507 6 Li s 73 1.694903 5 Li s - 131 1.615699 7 Li s 94 -1.395765 6 Li s + 10 4.270761 1 Li s 14 -2.551544 1 Li s + 65 -2.242185 5 Li s 123 -2.194109 7 Li s + 69 -2.103177 5 Li s 127 -2.075526 7 Li s + 98 -1.924362 6 Li s 73 1.754266 5 Li s + 131 1.639025 7 Li s 6 1.454675 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.357827D-01 - MO Center= -8.3D-02, -6.1D-01, -7.8D-02, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.337113D-01 + MO Center= -1.8D-01, -4.6D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.162558 6 Li s 14 12.274978 1 Li s - 98 3.524585 6 Li s 94 3.063795 6 Li s - 26 -2.690269 1 Li dxz 95 -2.581642 6 Li px - 97 -2.540778 6 Li pz 7 -2.271224 1 Li px - 9 -2.239109 1 Li pz 103 1.950492 6 Li px + 102 -12.689767 6 Li s 14 12.386961 1 Li s + 98 3.175260 6 Li s 94 2.887670 6 Li s + 26 -2.698638 1 Li dxz 95 -2.497313 6 Li px + 97 -2.466053 6 Li pz 7 -2.253833 1 Li px + 9 -2.211344 1 Li pz 123 -2.174992 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.440057D-01 - MO Center= -4.3D-01, -6.1D-02, -4.5D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.450190D-01 + MO Center= -4.7D-01, -2.1D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.967466 1 Li s 6 -1.693989 1 Li s - 131 -1.664068 7 Li s 73 -1.599943 5 Li s - 102 -1.228932 6 Li s 10 -1.119612 1 Li s - 26 1.123640 1 Li dxz 32 -0.931423 2 H s - 52 -0.928585 4 H s 86 0.911875 5 Li dyy + 14 5.149771 1 Li s 73 -2.310560 5 Li s + 6 -1.758857 1 Li s 131 -1.687812 7 Li s + 10 -1.427802 1 Li s 26 1.331131 1 Li dxz + 32 -0.955913 2 H s 33 -0.846763 2 H s + 52 -0.840694 4 H s 144 0.812265 7 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.471023D-01 - MO Center= -4.9D-01, -8.8D-02, -4.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.457525D-01 + MO Center= -3.2D-01, 1.9D-02, -4.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.427357 5 Li s 131 -9.415044 7 Li s - 65 -2.570320 5 Li s 123 2.574777 7 Li s - 17 2.433302 1 Li pz 15 -2.396451 1 Li px - 69 -2.344678 5 Li s 127 2.340744 7 Li s - 9 -2.078505 1 Li pz 7 2.044128 1 Li px + 131 -9.474215 7 Li s 73 9.313908 5 Li s + 65 -2.486091 5 Li s 123 2.463821 7 Li s + 17 2.417544 1 Li pz 15 -2.350744 1 Li px + 9 -2.283447 1 Li pz 7 2.240262 1 Li px + 52 -2.046497 4 H s 32 1.975987 2 H s - Vector 83 Occ=0.000000D+00 E= 3.590514D-01 - MO Center= -5.8D-01, -6.7D-01, -5.8D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.610422D-01 + MO Center= -7.3D-01, -8.3D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.500979 7 Li s 73 2.483490 5 Li s - 32 1.542794 2 H s 52 -1.541430 4 H s - 69 1.245783 5 Li s 127 -1.239956 7 Li s - 33 1.224128 2 H s 53 -1.223483 4 H s - 97 -1.104148 6 Li pz 95 1.079270 6 Li px + 127 -1.643675 7 Li s 69 1.623785 5 Li s + 28 1.195209 1 Li dyz 25 -1.167166 1 Li dxy + 32 1.121489 2 H s 13 1.107841 1 Li pz + 11 -1.096668 1 Li px 52 -1.100255 4 H s + 33 1.069421 2 H s 53 -1.070060 4 H s - Vector 84 Occ=0.000000D+00 E= 3.645611D-01 - MO Center= -4.2D-01, 2.3D-01, -4.1D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.641654D-01 + MO Center= -4.9D-01, 2.3D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.197510 7 Li s 73 1.170388 5 Li s - 68 -0.786526 5 Li pz 124 0.781935 7 Li px - 129 -0.755630 7 Li py 71 0.751687 5 Li py - 63 0.741318 5 Li py 121 -0.744549 7 Li py - 67 -0.639688 5 Li py 125 0.641475 7 Li py + 131 -0.765172 7 Li s 63 0.761354 5 Li py + 121 -0.763598 7 Li py 67 -0.742536 5 Li py + 125 0.739108 7 Li py 129 -0.727166 7 Li py + 71 0.722601 5 Li py 73 0.725715 5 Li s + 68 -0.653425 5 Li pz 124 0.649260 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.738490D-01 - MO Center= -1.7D-01, -8.3D-01, -1.7D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.733667D-01 + MO Center= -2.0D-01, -6.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.824833 1 Li s 102 -2.500989 6 Li s - 94 -1.666090 6 Li s 98 -1.670855 6 Li s - 32 1.566500 2 H s 52 1.556015 4 H s - 6 1.247860 1 Li s 10 1.175432 1 Li s - 65 0.984706 5 Li s 123 0.981414 7 Li s + 14 3.637386 1 Li s 102 -2.716174 6 Li s + 98 -1.520274 6 Li s 32 1.507079 2 H s + 52 1.484076 4 H s 94 -1.315810 6 Li s + 6 1.169610 1 Li s 10 1.136375 1 Li s + 65 0.973598 5 Li s 123 0.968216 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.805340D-01 - MO Center= -5.6D-01, -9.6D-01, -5.6D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.816085D-01 + MO Center= -5.1D-01, -6.8D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.560093 1 Li s 10 -5.081782 1 Li s - 131 -4.043214 7 Li s 73 -4.009800 5 Li s - 6 -3.236297 1 Li s 102 -2.801949 6 Li s - 127 2.408946 7 Li s 69 2.386903 5 Li s - 94 -2.043147 6 Li s 112 1.800253 6 Li dxx + 14 10.757158 1 Li s 10 -4.682679 1 Li s + 131 -3.658651 7 Li s 73 -3.590478 5 Li s + 102 -2.824860 6 Li s 6 -2.782882 1 Li s + 127 2.343564 7 Li s 69 2.307803 5 Li s + 94 -2.040776 6 Li s 33 -1.919621 2 H s - Vector 87 Occ=0.000000D+00 E= 3.826993D-01 - MO Center= 1.9D-01, -6.1D-01, 1.5D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.829294D-01 + MO Center= 1.6D-01, -5.7D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.707702 2 H s 53 -1.712358 4 H s - 7 -1.246733 1 Li px 9 1.247353 1 Li pz - 66 -1.202215 5 Li px 126 1.198134 7 Li pz - 73 -1.037340 5 Li s 131 0.991790 7 Li s - 67 -0.883358 5 Li py 87 -0.878245 5 Li dyz + 53 -1.793258 4 H s 33 1.700269 2 H s + 7 -1.275364 1 Li px 9 1.244846 1 Li pz + 66 -1.177419 5 Li px 126 1.163375 7 Li pz + 73 -1.035520 5 Li s 67 -0.988401 5 Li py + 125 0.938002 7 Li py 131 0.922154 7 Li s - Vector 88 Occ=0.000000D+00 E= 3.886830D-01 - MO Center= -1.3D-01, -1.1D+00, -9.3D-02, r^2= 9.5D+00 + Vector 88 Occ=0.000000D+00 E= 3.916537D-01 + MO Center= -3.0D-01, -8.6D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.763406 6 Li s 10 1.634695 1 Li s - 6 1.383683 1 Li s 102 1.368209 6 Li s - 94 -1.361345 6 Li s 26 1.214700 1 Li dxz - 11 0.955050 1 Li px 13 0.932977 1 Li pz - 32 0.842090 2 H s 14 -0.835667 1 Li s + 102 -2.398381 6 Li s 98 2.332153 6 Li s + 94 1.903040 6 Li s 73 1.839912 5 Li s + 131 1.779526 7 Li s 10 -1.279560 1 Li s + 14 -1.241562 1 Li s 11 -1.052987 1 Li px + 13 -1.035998 1 Li pz 32 -1.001631 2 H s - Vector 89 Occ=0.000000D+00 E= 3.983022D-01 - MO Center= -2.7D-01, 5.8D-01, -2.8D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 3.995996D-01 + MO Center= -2.3D-01, -2.4D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.722412 1 Li s 73 -4.739972 5 Li s - 131 -4.717498 7 Li s 26 -1.916791 1 Li dxz - 6 -1.778762 1 Li s 10 -1.566087 1 Li s - 16 1.283109 1 Li py 67 1.165902 5 Li py - 125 1.155534 7 Li py 7 -1.050631 1 Li px + 14 10.367495 1 Li s 73 -4.631105 5 Li s + 131 -4.637672 7 Li s 10 -2.879441 1 Li s + 6 -2.686329 1 Li s 26 -2.416063 1 Li dxz + 16 1.226793 1 Li py 29 1.211867 1 Li dzz + 27 1.188102 1 Li dyy 7 -1.170990 1 Li px - Vector 90 Occ=0.000000D+00 E= 4.107960D-01 - MO Center= 8.7D-02, -6.4D-01, 6.2D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.056987D-01 + MO Center= 1.6D-02, -6.5D-01, -1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.507978 2 H s 52 -2.475701 4 H s - 95 2.359065 6 Li px 97 -2.359996 6 Li pz - 66 -1.497404 5 Li px 126 1.489219 7 Li pz - 73 1.251190 5 Li s 131 -1.223867 7 Li s - 83 1.202695 5 Li dxx 9 1.193954 1 Li pz + 97 -2.168083 6 Li pz 95 2.139082 6 Li px + 32 2.006663 2 H s 52 -1.998483 4 H s + 9 1.726238 1 Li pz 7 -1.700037 1 Li px + 66 -1.628605 5 Li px 126 1.634247 7 Li pz + 73 1.534138 5 Li s 131 -1.488582 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.154029D-01 - MO Center= 8.1D-01, -1.5D+00, 8.0D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.162799D-01 + MO Center= 7.1D-01, -1.2D+00, 7.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.792807 6 Li s 96 -1.578826 6 Li py - 52 -1.521898 4 H s 97 -1.524964 6 Li pz - 95 -1.477611 6 Li px 32 -1.457545 2 H s - 26 -1.275991 1 Li dxz 92 1.145074 6 Li py - 114 1.056842 6 Li dxz 131 -1.058833 7 Li s + 102 -1.564125 6 Li s 96 1.524584 6 Li py + 26 1.357666 1 Li dxz 95 1.283376 6 Li px + 97 1.287348 6 Li pz 6 1.249465 1 Li s + 32 1.239362 2 H s 52 1.237234 4 H s + 53 1.164664 4 H s 33 1.141610 2 H s - Vector 92 Occ=0.000000D+00 E= 4.240305D-01 - MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 9.4D+00 + Vector 92 Occ=0.000000D+00 E= 4.269138D-01 + MO Center= -4.8D-01, -1.4D+00, -5.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.456901 1 Li s 73 -2.725077 5 Li s - 131 -2.706019 7 Li s 26 2.373268 1 Li dxz - 7 2.269325 1 Li px 9 2.131468 1 Li pz - 95 2.055253 6 Li px 97 1.994427 6 Li pz - 114 -1.972001 6 Li dxz 8 -1.847835 1 Li py + 14 6.036091 1 Li s 7 2.674215 1 Li px + 26 2.534842 1 Li dxz 95 2.458687 6 Li px + 73 -2.415531 5 Li s 131 -2.343006 7 Li s + 9 2.315759 1 Li pz 97 2.271484 6 Li pz + 114 -2.181941 6 Li dxz 112 -1.709528 6 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.307611D-01 - MO Center= -2.1D-01, -1.3D-01, -2.0D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.290710D-01 + MO Center= -1.8D-01, -2.5D-01, -9.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.401133 1 Li pz 7 3.299188 1 Li px - 83 -2.070683 5 Li dxx 146 2.058809 7 Li dzz - 65 1.934087 5 Li s 123 -1.915460 7 Li s - 32 1.823952 2 H s 52 -1.779158 4 H s - 28 -1.760006 1 Li dyz 25 1.749508 1 Li dxy + 9 3.456019 1 Li pz 7 -3.137371 1 Li px + 52 2.235339 4 H s 32 -2.172839 2 H s + 146 -1.882911 7 Li dzz 83 1.861086 5 Li dxx + 123 1.754315 7 Li s 28 1.728691 1 Li dyz + 65 -1.733204 5 Li s 25 -1.719129 1 Li dxy - Vector 94 Occ=0.000000D+00 E= 4.334082D-01 - MO Center= -2.2D-01, -1.2D-01, -2.0D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.342002D-01 + MO Center= -1.6D-01, -1.7D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.091091 1 Li s 52 -3.124303 4 H s - 32 -3.106524 2 H s 73 -2.776238 5 Li s - 131 -2.787047 7 Li s 112 2.151883 6 Li dxx - 117 2.152628 6 Li dzz 95 -1.756818 6 Li px - 146 1.756270 7 Li dzz 97 -1.742462 6 Li pz + 14 7.070774 1 Li s 32 -3.331460 2 H s + 52 -3.304916 4 H s 131 -3.105617 7 Li s + 73 -3.080962 5 Li s 112 2.202884 6 Li dxx + 117 2.184991 6 Li dzz 95 -1.815164 6 Li px + 97 -1.762187 6 Li pz 83 1.664400 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.678271D-01 - MO Center= 3.6D-02, -5.2D-01, 3.7D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.660186D-01 + MO Center= 2.4D-02, -3.1D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.483981 2 H s 52 -4.476700 4 H s - 53 2.215924 4 H s 33 -2.197037 2 H s - 131 -2.131062 7 Li s 73 2.118338 5 Li s - 9 -1.391735 1 Li pz 69 -1.380705 5 Li s - 127 1.380392 7 Li s 7 1.370795 1 Li px + 32 4.463869 2 H s 52 -4.451142 4 H s + 73 2.225053 5 Li s 131 -2.228400 7 Li s + 33 -2.194821 2 H s 53 2.195391 4 H s + 127 1.408153 7 Li s 69 -1.397836 5 Li s + 7 1.289663 1 Li px 9 -1.292895 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.740045D-01 - MO Center= -2.3D-01, -1.0D-01, -2.3D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.736981D-01 + MO Center= -2.4D-01, -7.6D-02, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.216930 2 H s 52 3.224399 4 H s - 24 -2.827847 1 Li dxx 29 -2.814816 1 Li dzz - 7 -2.476374 1 Li px 6 2.459032 1 Li s - 9 -2.457062 1 Li pz 114 1.747066 6 Li dxz - 27 -1.621262 1 Li dyy 33 -1.615453 2 H s + 32 3.241071 2 H s 52 3.248368 4 H s + 24 -2.842178 1 Li dxx 29 -2.824287 1 Li dzz + 6 2.464388 1 Li s 7 -2.463290 1 Li px + 9 -2.431826 1 Li pz 114 1.765952 6 Li dxz + 27 -1.635134 1 Li dyy 95 -1.273803 6 Li px - Vector 97 Occ=0.000000D+00 E= 5.039700D-01 - MO Center= 2.2D-01, 1.2D+00, 2.2D-01, r^2= 9.4D+00 + Vector 97 Occ=0.000000D+00 E= 5.015686D-01 + MO Center= 2.2D-01, 1.1D+00, 2.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.322896 7 Li s 73 2.290323 5 Li s - 7 1.577069 1 Li px 9 -1.494796 1 Li pz - 68 -1.477176 5 Li pz 124 1.477958 7 Li px - 123 -1.226809 7 Li s 65 1.172887 5 Li s - 126 -1.153825 7 Li pz 141 1.154945 7 Li dxx + 131 -2.315125 7 Li s 73 2.295779 5 Li s + 68 -1.571824 5 Li pz 124 1.557755 7 Li px + 7 1.533029 1 Li px 9 -1.486586 1 Li pz + 88 -1.201861 5 Li dzz 141 1.201556 7 Li dxx + 123 -1.191543 7 Li s 65 1.181887 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.099662D-01 + MO Center= 1.9D-01, 1.0D+00, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.039834 1 Li s 102 -2.680529 6 Li s + 10 -2.292639 1 Li s 95 2.167910 6 Li px + 97 2.146165 6 Li pz 42 2.051389 3 H s + 32 1.972769 2 H s 52 1.955275 4 H s + 112 -1.921673 6 Li dxx 117 -1.920343 6 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.227843D-01 + MO Center= 1.3D-01, 9.3D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.007912 6 Li s 14 -5.372328 1 Li s + 53 2.996702 4 H s 33 2.980702 2 H s + 98 -2.959043 6 Li s 149 2.122394 8 H s + 8 1.937744 1 Li py 43 1.925849 3 H s + 42 -1.766534 3 H s 150 -1.719477 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.599901D-01 + MO Center= -2.1D-02, 4.4D-01, -3.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.159399 1 Li s 102 -6.785510 6 Li s + 98 -4.314345 6 Li s 53 3.152641 4 H s + 33 3.122942 2 H s 43 -2.808955 3 H s + 42 2.740300 3 H s 150 2.744597 8 H s + 10 2.688958 1 Li s 149 -2.481231 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.627926D-01 + MO Center= -5.6D-01, -1.2D+00, -5.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.325635 1 Li pz 7 2.253327 1 Li px + 33 2.102389 2 H s 53 -2.042251 4 H s + 32 -1.984529 2 H s 52 1.976449 4 H s + 123 1.802921 7 Li s 65 -1.773967 5 Li s + 28 -1.333944 1 Li dyz 25 1.316291 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.057792D-01 + MO Center= -5.8D-02, -5.4D-01, -6.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.499447 6 Li s 6 2.928649 1 Li s + 14 2.834796 1 Li s 131 -2.469120 7 Li s + 73 -2.437201 5 Li s 29 -2.359824 1 Li dzz + 24 -2.343048 1 Li dxx 102 2.266075 6 Li s + 8 -2.049310 1 Li py 27 -2.042357 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.391667D-01 + MO Center= 3.2D-01, -1.0D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.630705 4 H s 32 3.469607 2 H s + 65 1.321738 5 Li s 123 -1.215883 7 Li s + 97 -1.010900 6 Li pz 33 -0.898253 2 H s + 53 0.889737 4 H s 95 0.890623 6 Li px + 68 0.773802 5 Li pz 124 -0.730815 7 Li px + + Vector 104 Occ=0.000000D+00 E= 7.441638D-01 + MO Center= 1.1D-01, -8.9D-01, 2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.983983 6 Li s 32 -2.124889 2 H s + 10 1.900848 1 Li s 14 1.836241 1 Li s + 52 -1.826487 4 H s 98 -1.562349 6 Li s + 123 1.389699 7 Li s 65 1.269046 5 Li s + 95 -1.178307 6 Li px 97 -1.082158 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.724203D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.494100 1 Li pz 7 2.445248 1 Li px + 32 1.929902 2 H s 52 -1.899257 4 H s + 29 -1.431585 1 Li dzz 24 1.407433 1 Li dxx + 25 1.076120 1 Li dxy 28 -1.080920 1 Li dyz + 65 -0.990029 5 Li s 123 0.966713 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.062009D-01 + MO Center= 9.3D-02, 1.7D-02, 2.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.934772 1 Li s 52 1.579398 4 H s + 32 1.530936 2 H s 102 -1.377625 6 Li s + 7 -1.109730 1 Li px 94 1.057032 6 Li s + 9 -1.038528 1 Li pz 65 -0.963359 5 Li s + 98 0.962281 6 Li s 123 -0.929094 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.106529D-01 + MO Center= 1.7D-01, -4.5D-01, 2.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.021159 7 Li s 65 0.991431 5 Li s + 73 -0.878574 5 Li s 69 0.863159 5 Li s + 127 -0.863516 7 Li s 131 0.865397 7 Li s + 9 -0.702712 1 Li pz 112 0.700882 6 Li dxx + 117 -0.703288 6 Li dzz 37 -0.648821 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.178368D-01 + MO Center= 2.3D-01, 1.8D+00, 2.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.472065 4 H s 32 1.437504 2 H s + 65 -1.301077 5 Li s 98 1.303288 6 Li s + 123 -1.301735 7 Li s 33 -0.790303 2 H s + 53 -0.789068 4 H s 14 -0.692189 1 Li s + 148 -0.682633 8 H s 73 0.618116 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.306431D-01 + MO Center= 3.1D-01, 2.4D+00, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.872557 4 H s 32 0.862378 2 H s + 49 -0.789884 3 H pz 47 0.785531 3 H px + 154 -0.779175 8 H px 156 0.782718 8 H pz + 7 0.459052 1 Li px 9 -0.452975 1 Li pz + 127 -0.431102 7 Li s 69 0.414010 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.416170D-01 + MO Center= 3.1D-01, 2.3D+00, 3.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.254574 6 Li s 98 1.153699 6 Li s + 155 1.121721 8 H py 10 -1.114935 1 Li s + 48 -1.075655 3 H py 102 -0.971775 6 Li s + 32 -0.854952 2 H s 52 -0.836947 4 H s + 95 -0.803247 6 Li px 97 -0.779849 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.885200D-01 + MO Center= 1.5D-01, -4.8D-01, 1.6D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.181278 6 Li s 33 1.387112 2 H s + 53 1.384207 4 H s 115 -1.104969 6 Li dyy + 32 -1.088305 2 H s 52 -1.073275 4 H s + 123 -0.887010 7 Li s 65 -0.882501 5 Li s + 69 -0.778274 5 Li s 127 -0.780622 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078534D+00 + MO Center= -5.1D-01, 5.8D-02, -5.8D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.655786 5 Li dyz 136 0.651872 7 Li dxy + 77 0.620676 5 Li dxx 140 -0.606662 7 Li dzz + 78 -0.588799 5 Li dxy 139 0.570703 7 Li dyz + 52 0.392691 4 H s 32 -0.386076 2 H s + 87 0.371511 5 Li dyz 142 -0.368099 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.089597D+00 + MO Center= -3.8D-01, 6.2D-02, -7.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.029108 1 Li s 10 1.182749 1 Li s + 78 -1.181601 5 Li dxy 139 -1.098893 7 Li dyz + 98 -0.999508 6 Li s 131 -0.987810 7 Li s + 73 -0.982785 5 Li s 79 -0.714914 5 Li dxz + 84 0.634520 5 Li dxy 137 -0.604104 7 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.090926D+00 + MO Center= -6.0D-01, 6.8D-02, -4.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.970685 5 Li dxz 139 -0.951597 7 Li dyz + 137 -0.941676 7 Li dxz 78 0.798446 5 Li dxy + 33 0.767271 2 H s 53 -0.717410 4 H s + 65 0.551824 5 Li s 123 -0.528492 7 Li s + 145 0.500144 7 Li dyz 85 -0.482539 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.091421D+00 + MO Center= -6.6D-01, 3.2D-02, -3.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.870732 1 Li s 137 0.651142 7 Li dxz + 136 -0.633826 7 Li dxy 81 -0.613732 5 Li dyz + 138 -0.606512 7 Li dyy 80 -0.549861 5 Li dyy + 102 -0.545953 6 Li s 79 0.489216 5 Li dxz + 140 0.474027 7 Li dzz 77 0.469977 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.125307D+00 + MO Center= -4.9D-01, -3.4D-02, -5.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.116175 4 H s 32 1.106540 2 H s + 53 -1.045260 4 H s 33 1.025032 2 H s + 97 -0.843902 6 Li pz 95 0.826706 6 Li px + 82 0.685680 5 Li dzz 135 -0.671757 7 Li dxx + 86 0.600902 5 Li dyy 144 -0.593689 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.130810D+00 + MO Center= -4.2D-01, -2.4D-01, -4.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.605701 1 Li s 10 2.672824 1 Li s + 98 -2.572059 6 Li s 65 -1.640480 5 Li s + 123 -1.542428 7 Li s 27 -1.411424 1 Li dyy + 53 1.238252 4 H s 33 1.224922 2 H s + 69 -1.117585 5 Li s 127 -1.073679 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136369D+00 + MO Center= -3.6D-01, -4.4D-01, -3.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.867925 7 Li s 65 2.853625 5 Li s + 73 -1.658523 5 Li s 131 1.658789 7 Li s + 127 -1.232124 7 Li s 69 1.219241 5 Li s + 32 1.045930 2 H s 52 -1.002257 4 H s + 142 0.798073 7 Li dxy 87 -0.787748 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.142301D+00 + MO Center= -7.9D-02, -6.9D-01, -1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.688845 6 Li s 123 1.992522 7 Li s + 65 1.972736 5 Li s 6 -1.489022 1 Li s + 115 -1.480299 6 Li dyy 10 -1.388667 1 Li s + 112 -0.944424 6 Li dxx 117 -0.938512 6 Li dzz + 82 -0.875731 5 Li dzz 98 0.873144 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.143988D+00 + MO Center= 1.8D-01, -6.3D-01, -2.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.778760 1 Li s 53 -2.122754 4 H s + 6 1.904570 1 Li s 33 -1.784124 2 H s + 102 -1.497853 6 Li s 94 1.315471 6 Li s + 131 1.238192 7 Li s 73 1.150470 5 Li s + 98 1.118505 6 Li s 52 -1.085179 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.144186D+00 + MO Center= -5.1D-01, -3.2D-01, 4.7D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.421079 2 H s 123 -0.824700 7 Li s + 9 -0.801713 1 Li pz 53 -0.790500 4 H s + 146 0.738606 7 Li dzz 7 0.723812 1 Li px + 139 -0.643354 7 Li dyz 65 0.629692 5 Li s + 145 0.631283 7 Li dyz 78 0.603490 5 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.165389D+00 + MO Center= 4.9D-01, -1.3D+00, 4.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.680494 1 Li s 14 -1.289125 1 Li s + 107 0.974429 6 Li dxy 98 0.967169 6 Li s + 108 0.945769 6 Li dxz 110 0.947081 6 Li dyz + 113 -0.759449 6 Li dxy 116 -0.741008 6 Li dyz + 127 -0.711836 7 Li s 69 -0.702833 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.169783D+00 + MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.647848 6 Li s 112 -1.068448 6 Li dxx + 117 -1.052438 6 Li dzz 6 0.907933 1 Li s + 65 -0.880574 5 Li s 123 -0.884031 7 Li s + 19 -0.841913 1 Li dxy 22 -0.832928 1 Li dyz + 108 0.809427 6 Li dxz 21 -0.801716 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.185337D+00 + MO Center= 9.6D-01, -1.5D+00, 9.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.375450 6 Li dyz 107 1.343322 6 Li dxy + 33 1.095450 2 H s 53 -1.081117 4 H s + 123 1.072819 7 Li s 65 -1.066537 5 Li s + 73 -0.916832 5 Li s 131 0.917624 7 Li s + 52 -0.899824 4 H s 32 0.890415 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.195543D+00 + MO Center= 6.1D-02, -1.2D+00, 5.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.657255 6 Li s 6 -3.610743 1 Li s + 123 -2.055172 7 Li s 65 -2.018134 5 Li s + 98 1.654477 6 Li s 102 -1.529052 6 Li s + 114 1.453227 6 Li dxz 26 -1.402094 1 Li dxz + 115 -1.401309 6 Li dyy 27 1.376548 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.202550D+00 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.602435 1 Li s 10 -1.488372 1 Li s + 98 -1.274788 6 Li s 102 1.038016 6 Li s + 32 -0.930189 2 H s 52 -0.921404 4 H s + 19 0.892490 1 Li dxy 22 0.864575 1 Li dyz + 107 -0.806363 6 Li dxy 110 -0.784311 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.215455D+00 + MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.405496 5 Li s 123 -1.383081 7 Li s + 33 1.246427 2 H s 53 -1.243982 4 H s + 32 -1.112296 2 H s 52 1.112749 4 H s + 73 -1.009254 5 Li s 131 1.003545 7 Li s + 28 0.792566 1 Li dyz 22 -0.775755 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.249707D+00 + MO Center= -7.2D-01, -1.1D+00, -7.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.973948 6 Li s 6 -2.227427 1 Li s + 10 -1.587484 1 Li s 20 1.560238 1 Li dxz + 115 -1.134084 6 Li dyy 112 -1.125764 6 Li dxx + 117 -1.118891 6 Li dzz 26 -1.107606 1 Li dxz + 69 1.064104 5 Li s 127 1.066626 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.285070D+00 + MO Center= -9.0D-01, -1.2D+00, -9.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.499081 5 Li s 123 -2.509828 7 Li s + 28 1.493740 1 Li dyz 25 -1.471536 1 Li dxy + 9 1.332087 1 Li pz 7 -1.296626 1 Li px + 22 -1.216980 1 Li dyz 19 1.197801 1 Li dxy + 73 -0.894725 5 Li s 131 0.896175 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.319205D+00 + MO Center= 2.8D-01, 2.4D+00, 2.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.158841 3 H s 148 -6.149702 8 H s + 47 2.656618 3 H px 49 2.649758 3 H pz + 154 2.653481 8 H px 156 2.646433 8 H pz + 65 -2.484391 5 Li s 123 -2.438647 7 Li s + 102 -1.486793 6 Li s 14 1.361982 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.358288D+00 + MO Center= 2.5D-01, -4.8D-01, 2.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.340565 8 H s 41 2.303016 3 H s + 14 1.824638 1 Li s 98 -1.168466 6 Li s + 102 -1.100873 6 Li s 47 1.023913 3 H px + 49 1.020634 3 H pz 154 1.010195 8 H px + 156 1.008382 8 H pz 65 0.831648 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.420761D+00 + MO Center= 2.2D-01, -9.3D-01, 2.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.345543 5 Li s 123 -7.262075 7 Li s + 83 -2.624234 5 Li dxx 146 2.603214 7 Li dzz + 86 -2.548064 5 Li dyy 144 2.520188 7 Li dyy + 88 -2.459890 5 Li dzz 141 2.432172 7 Li dxx + 80 -1.400733 5 Li dyy 82 -1.405959 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450231D+00 + MO Center= -4.9D-01, -2.1D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.974209 5 Li s 123 13.935954 7 Li s + 6 8.546541 1 Li s 94 5.758760 6 Li s + 88 -4.798632 5 Li dzz 141 -4.782890 7 Li dxx + 83 -4.676530 5 Li dxx 86 -4.674414 5 Li dyy + 144 -4.661412 7 Li dyy 146 -4.673731 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.460003D+00 + MO Center= -4.0D-01, -1.2D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.123426 5 Li s 123 -14.183804 7 Li s + 88 -4.704389 5 Li dzz 141 4.723929 7 Li dxx + 86 -4.609303 5 Li dyy 144 4.626936 7 Li dyy + 83 -4.547631 5 Li dxx 146 4.567978 7 Li dzz + 77 -2.493148 5 Li dxx 140 2.503042 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.524677D+00 + MO Center= 3.3D-01, -1.2D+00, 3.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.411889 6 Li s 6 10.373007 1 Li s + 65 -7.310319 5 Li s 123 -7.338844 7 Li s + 112 -6.377949 6 Li dxx 117 -6.373062 6 Li dzz + 115 -6.016336 6 Li dyy 27 -3.714514 1 Li dyy + 29 -3.559375 1 Li dzz 24 -3.541636 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.565745D+00 + MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.905235 1 Li s 94 -12.136289 6 Li s + 24 -6.836162 1 Li dxx 29 -6.829419 1 Li dzz + 27 -6.246175 1 Li dyy 112 4.794773 6 Li dxx + 117 4.773707 6 Li dzz 115 4.057707 6 Li dyy + 123 -3.461047 7 Li s 65 -3.424391 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.237177D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.753977 1 Li s 131 -1.821701 7 Li s + 73 -1.811935 5 Li s 148 1.694909 8 H s + 41 1.246953 3 H s 147 -1.175256 8 H s + 42 -1.123983 3 H s 149 -1.129099 8 H s + 40 -1.066484 3 H s 65 -0.743334 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.348763D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.232383 6 Li s 41 3.708974 3 H s + 148 -3.516922 8 H s 14 -3.201605 1 Li s + 42 -2.206195 3 H s 149 2.027213 8 H s + 43 1.750358 3 H s 150 -1.614089 8 H s + 40 -1.141918 3 H s 147 1.016126 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.365366D+00 + MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.951030 4 H s 32 2.907283 2 H s + 51 -1.984384 4 H s 31 -1.957433 2 H s + 53 -1.902598 4 H s 33 -1.886511 2 H s + 98 1.549341 6 Li s 50 1.160886 4 H s + 30 1.145048 2 H s 14 -1.015248 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.386695D+00 + MO Center= 1.9D-01, -1.3D+00, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.173728 2 H s 52 -3.132767 4 H s + 31 -2.024166 2 H s 51 1.995751 4 H s + 33 -1.434766 2 H s 53 1.406327 4 H s + 30 1.176510 2 H s 50 -1.160100 4 H s + 97 -0.676136 6 Li pz 95 0.671704 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.226586D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.663285 1 Li s 148 0.602048 8 H s + 41 0.577525 3 H s 44 0.520597 3 H px + 46 0.519066 3 H pz 151 -0.520480 8 H px + 153 -0.519471 8 H pz 123 -0.440404 7 Li s + 65 -0.433390 5 Li s 47 -0.403853 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.539715D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596527 8 H px 153 -0.598055 8 H pz + 44 0.585971 3 H px 46 -0.587919 3 H pz + 131 0.456755 7 Li s 73 -0.451753 5 Li s + 127 -0.444850 7 Li s 69 0.441108 5 Li s + 156 0.295419 8 H pz 47 -0.293521 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.558294D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.844684 8 H py 45 0.824783 3 H py + 102 0.533019 6 Li s 6 -0.529614 1 Li s + 123 0.488769 7 Li s 65 0.478367 5 Li s + 98 -0.432575 6 Li s 155 -0.426092 8 H py + 48 -0.423126 3 H py 27 0.370866 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.730699D+00 + MO Center= 1.9D-01, -1.2D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.053076 2 H s 52 -1.056618 4 H s + 35 -0.800329 2 H py 55 0.804091 4 H py + 38 0.539909 2 H py 58 -0.542281 4 H py + 56 0.343006 4 H pz 97 -0.341099 6 Li pz + 34 -0.333322 2 H px 95 0.332429 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.750800D+00 + MO Center= 1.7D-01, -1.2D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.861604 2 H s 52 0.855243 4 H s + 35 -0.816352 2 H py 55 -0.808034 4 H py + 94 -0.727262 6 Li s 38 0.558969 2 H py + 58 0.553098 4 H py 95 0.440988 6 Li px + 97 0.430143 6 Li pz 123 -0.402801 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.809992D+00 + MO Center= -2.5D-01, -1.2D+00, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.487614 1 Li s 14 -1.139510 1 Li s + 36 -0.999438 2 H pz 32 -0.838464 2 H s + 39 0.751959 2 H pz 102 0.726755 6 Li s + 65 0.693830 5 Li s 9 0.683988 1 Li pz + 54 -0.652342 4 H px 123 0.615269 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.811559D+00 + MO Center= 5.5D-01, -1.2D+00, -2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 1.032748 4 H px 52 0.947408 4 H s + 7 -0.815427 1 Li px 57 -0.774531 4 H px + 36 -0.696257 2 H pz 32 -0.676182 2 H s + 9 0.601454 1 Li pz 39 0.520570 2 H pz + 29 0.372761 1 Li dzz 24 -0.353611 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.828277D+00 + MO Center= 3.6D-01, 3.0D+00, 3.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645633 3 H px 46 -0.646562 3 H pz + 151 -0.636545 8 H px 153 0.637550 8 H pz + 47 -0.472146 3 H px 49 0.472833 3 H pz + 154 0.466055 8 H px 156 -0.466782 8 H pz + 65 -0.222017 5 Li s 123 0.217869 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.839147D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.918561 3 H py 152 -0.900185 8 H py + 48 -0.683487 3 H py 155 0.669271 8 H py + 98 0.651212 6 Li s 10 -0.491493 1 Li s + 65 0.451166 5 Li s 123 0.442294 7 Li s + 102 -0.335788 6 Li s 14 0.268935 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.963900D+00 + MO Center= 3.4D-01, -1.2D+00, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.081545 5 Li s 123 -0.957640 7 Li s + 56 -0.915939 4 H pz 59 0.821156 4 H pz + 34 0.770225 2 H px 37 -0.693845 2 H px + 55 0.392207 4 H py 58 -0.352120 4 H py + 97 0.341612 6 Li pz 35 -0.336161 2 H py + + Vector 151 Occ=0.000000D+00 E= 3.967988D+00 + MO Center= -3.8D-03, -1.3D+00, 3.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.854245 6 Li s 34 0.887864 2 H px + 123 -0.797951 7 Li s 37 -0.785970 2 H px + 56 0.736319 4 H pz 59 -0.649031 4 H pz + 65 -0.612496 5 Li s 115 -0.490785 6 Li dyy + 98 -0.486123 6 Li s 14 0.479094 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.289797D+00 + MO Center= -2.7D-01, -5.1D-01, -2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.746513 5 Li s 123 2.724561 7 Li s + 94 2.319689 6 Li s 6 -1.892594 1 Li s + 60 -0.923519 5 Li s 118 -0.916673 7 Li s + 89 -0.737437 6 Li s 61 0.714266 5 Li s + 88 -0.706089 5 Li dzz 119 0.709308 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.316313D+00 + MO Center= -5.4D-01, 1.6D-02, -5.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.311868 5 Li s 123 -3.322671 7 Li s + 60 -1.134738 5 Li s 118 1.138465 7 Li s + 73 0.975972 5 Li s 131 -0.977438 7 Li s + 61 0.884180 5 Li s 119 -0.887121 7 Li s + 88 -0.879234 5 Li dzz 141 0.882039 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357319D+00 + MO Center= -6.8D-01, -1.0D+00, -6.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.472636 1 Li s 123 1.584863 7 Li s + 65 1.574226 5 Li s 14 1.320683 1 Li s + 1 -1.250936 1 Li s 2 1.009386 1 Li s + 94 -1.000618 6 Li s 27 -0.880893 1 Li dyy + 10 -0.870132 1 Li s 24 -0.850248 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.395281D+00 + MO Center= 4.6D-01, -1.4D+00, 4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.431769 6 Li s 6 2.393006 1 Li s + 89 -1.341344 6 Li s 90 1.115328 6 Li s + 115 -0.893387 6 Li dyy 112 -0.886673 6 Li dxx + 117 -0.887094 6 Li dzz 106 -0.863620 6 Li dxx + 111 -0.863598 6 Li dzz 1 -0.795434 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.039600D+00 + MO Center= 3.7D-01, 3.1D+00, 3.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.721511 8 H s 41 1.702583 3 H s + 102 -1.294918 6 Li s 14 1.099900 1 Li s + 47 0.968744 3 H px 49 0.966142 3 H pz + 154 0.965196 8 H px 156 0.962806 8 H pz + 44 -0.836499 3 H px 46 -0.834275 3 H pz alpha - beta orbital overlaps @@ -107594,98 +168661,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.992 0.992 1.000 1.000 1.000 0.997 0.999 0.710 0.909 0.746 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.726 0.909 0.751 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 18 17 21 19 - overlap 0.892 0.864 0.752 0.963 0.938 0.892 0.488 0.798 0.631 0.784 + beta 11 12 13 14 15 16 18 17 21 19 + overlap 0.892 0.756 0.858 0.971 0.933 0.889 0.683 0.807 0.650 0.675 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 27 24 28 29 30 - overlap 0.602 0.638 0.858 0.697 0.716 0.764 0.526 0.760 0.950 0.813 + beta 21 25 22 23 26 24 27 28 29 30 + overlap 0.602 0.696 0.907 0.700 0.730 0.617 0.800 0.756 0.955 0.787 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.912 0.942 0.899 0.945 0.706 0.924 0.707 0.753 0.970 0.792 + overlap 0.928 0.930 0.895 0.942 0.679 0.924 0.834 0.598 0.969 0.777 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.977 0.790 0.950 0.832 0.878 0.874 0.625 0.711 0.768 0.971 + overlap 0.972 0.777 0.920 0.858 0.649 0.772 0.680 0.694 0.729 0.979 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 54 55 56 57 58 59 60 - overlap 0.798 0.626 0.761 0.867 0.894 0.896 0.898 0.904 0.981 0.935 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.723 0.935 0.769 0.892 0.888 0.876 0.890 0.882 0.964 0.938 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.944 0.984 0.944 0.986 0.768 0.868 0.875 0.838 0.981 0.862 + beta 61 62 64 63 66 65 67 68 69 70 + overlap 0.932 0.986 0.985 0.933 0.854 0.965 0.876 0.818 0.981 0.843 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 79 78 77 80 - overlap 0.962 0.991 0.985 0.994 0.735 0.770 0.709 0.764 0.969 0.807 + beta 71 72 73 74 76 75 77 79 78 80 + overlap 0.967 0.990 0.989 0.994 0.751 0.793 0.858 0.833 0.966 0.810 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 87 88 84 86 89 90 - overlap 0.773 0.777 0.770 0.938 0.724 0.950 0.729 0.946 0.920 0.953 + beta 81 82 83 85 84 84 88 86 89 90 + overlap 0.766 0.873 0.883 0.949 0.693 0.689 0.766 0.808 0.844 0.924 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 101 - overlap 0.986 0.853 0.991 0.820 0.995 0.993 0.995 0.997 0.997 0.997 + beta 91 93 92 94 96 95 97 98 99 100 + overlap 0.977 0.991 0.743 0.719 0.995 0.993 0.994 0.997 0.997 0.997 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.997 0.999 0.996 0.994 0.984 0.993 0.987 0.999 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.995 0.998 0.998 0.999 0.995 0.991 0.987 0.989 0.991 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 118 119 117 118 122 - overlap 0.996 0.756 0.973 0.691 0.794 0.694 0.651 0.612 0.678 0.677 + beta 111 114 113 112 115 117 121 120 122 118 + overlap 0.996 0.709 0.976 0.713 0.871 0.710 0.864 0.717 0.643 0.911 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.691 0.574 0.639 0.893 0.707 0.985 0.901 0.978 0.992 0.996 + beta 116 123 123 124 125 127 126 128 130 129 + overlap 0.832 0.487 0.735 0.917 0.812 0.973 0.844 0.978 0.991 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.989 0.991 0.977 0.991 0.932 0.952 1.000 0.998 0.999 1.000 + overlap 0.988 0.988 0.977 0.988 0.938 0.958 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 0.999 0.999 0.999 0.998 0.999 1.000 0.961 + beta 141 142 143 144 145 147 146 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.944 0.948 0.994 0.999 0.989 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.961 0.998 1.000 0.988 0.986 1.000 + overlap 0.989 0.998 1.000 0.985 0.983 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.34364363 y = -0.96484865 z = -0.34479439 + x = -0.37658928 y = -0.97521074 z = -0.37737319 moments of inertia (a.u.) ------------------ - 441.699113637129 8.023810456564 139.161028061788 - 8.023810456564 552.285288372836 9.017471686307 - 139.161028061788 9.017471686307 436.808312493763 + 441.951333767190 8.402760846192 138.688553970933 + 8.402760846192 557.132965621029 9.544426156126 + 138.688553970933 9.544426156126 437.168043580969 Multipole analysis of the density --------------------------------- @@ -107694,18 +168761,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.478908 3.414535 0.704743 -3.640371 - 1 0 1 0 -0.853657 4.340403 4.222438 -9.416499 - 1 0 0 1 0.465987 3.394029 0.719333 -3.647375 + 1 1 0 0 0.384642 3.576718 0.800282 -3.992358 + 1 0 1 0 -0.857309 4.438643 4.231253 -9.527206 + 1 0 0 1 0.364836 3.546549 0.813729 -3.995443 - 2 2 0 0 -0.069844 -71.496676 -53.177085 124.603918 - 2 1 1 0 -0.112469 -2.475463 -2.054122 4.417116 - 2 1 0 1 -12.257349 23.636148 26.180437 -62.073934 - 2 0 2 0 -10.316986 -72.051164 -65.694156 127.428334 - 2 0 1 1 -0.213108 -2.376901 -2.013035 4.176828 - 2 0 0 2 0.342235 -72.419098 -54.135833 126.897166 + 2 2 0 0 0.194311 -72.214839 -53.659456 126.068606 + 2 1 1 0 -0.342103 -3.072946 -2.414188 5.145031 + 2 1 0 1 -12.430035 23.067119 25.896697 -61.393851 + 2 0 2 0 -10.303086 -71.493100 -65.140145 126.330160 + 2 0 1 1 -0.439270 -2.922138 -2.329602 4.812471 + 2 0 0 2 0.614839 -73.091012 -54.625714 128.331565 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -107721,29 +168848,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.069155 -2.754820 -2.053926 -0.000824 -0.000071 -0.000812 - 2 h -1.790550 -2.441293 2.434089 0.001030 -0.000309 0.000437 - 3 h 0.078563 5.831875 0.106297 0.002746 -0.000928 0.002725 - 4 h 2.417061 -2.420985 -1.843350 0.000454 -0.000324 0.001017 - 5 li 2.812727 0.166934 -4.699530 0.000062 0.001130 0.000364 - 6 li 2.061183 -2.921873 2.015479 -0.000557 0.000177 -0.000501 - 7 li -4.648323 0.130475 2.886927 0.000396 0.001108 0.000060 - 8 h 1.185258 5.751755 1.208739 -0.003308 -0.000784 -0.003290 + 1 li -2.003686 -2.795481 -1.988753 -0.000652 0.000029 -0.000639 + 2 h -1.762179 -2.398302 2.449914 0.002104 -0.000482 0.000636 + 3 h 0.144733 5.817231 0.169900 0.001540 -0.000881 0.001525 + 4 h 2.428360 -2.374625 -1.817692 0.000645 -0.000465 0.002022 + 5 li 2.696264 0.134303 -4.835116 -0.000156 0.001377 -0.000342 + 6 li 2.073752 -2.870110 2.029448 -0.001086 -0.000144 -0.000984 + 7 li -4.785891 0.096650 2.769338 -0.000330 0.001370 -0.000164 + 8 h 1.255411 5.732401 1.277688 -0.002065 -0.000804 -0.002053 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.92 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.92 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -29.70403293 -4.0D-04 0.00331 0.00138 0.04622 0.08495 1821.5 +@ 24 -29.70423026 -4.2D-04 0.00210 0.00114 0.06726 0.11794 123.8 - Limiting step in negative mode 1 eval=-4.3D-04 grad=-1.7D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-2.9D-04 grad=-1.8D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -107776,9 +168903,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -107802,7 +168929,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -107814,1954 +168941,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1774.6 - Time prior to 1st pass: 1774.6 + Time after variat. SCF: 124.0 + Time prior to 1st pass: 124.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7042772785 -4.65D+01 1.09D-04 2.08D-05 1778.6 - 4.57D-05 2.02D-05 - d= 0,ls=0.0,diis 2 -29.7042904538 -1.32D-05 4.58D-05 3.25D-06 1782.5 - 2.39D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -29.7042931440 -2.69D-06 3.02D-05 7.62D-08 1786.4 - 4.23D-06 6.87D-08 - d= 0,ls=0.0,diis 4 -29.7042932186 -7.46D-08 1.09D-05 1.81D-08 1790.4 - 1.55D-06 1.18D-08 - d= 0,ls=0.0,diis 5 -29.7042932375 -1.89D-08 5.88D-06 5.34D-09 1794.4 - 6.38D-07 2.57D-09 + d= 0,ls=0.0,diis 1 -29.7045091887 -4.65D+01 2.83D-04 1.75D-05 124.2 + 1.14D-04 1.62D-05 + d= 0,ls=0.0,diis 2 -29.7045283409 -1.92D-05 8.23D-05 2.47D-06 124.5 + 2.49D-05 2.05D-06 + d= 0,ls=0.0,diis 3 -29.7045303781 -2.04D-06 5.71D-05 3.97D-07 124.7 + 9.02D-06 3.66D-07 + d= 0,ls=0.0,diis 4 -29.7045306905 -3.12D-07 2.74D-05 1.38D-07 124.9 + 3.15D-06 6.59D-08 + d= 0,ls=0.0,diis 5 -29.7045307929 -1.02D-07 1.51D-05 9.23D-08 125.1 + 1.83D-06 3.60D-08 + d= 0,ls=0.0,diis 6 -29.7045310237 -2.31D-07 5.46D-06 5.45D-09 125.4 + 7.53D-07 2.92D-09 - Total DFT energy = -29.704293237459 - One electron energy = -72.369921793225 - Coulomb energy = 31.689024301043 - Exchange-Corr. energy = -5.834283639771 - Nuclear repulsion energy = 16.810887894494 + Total DFT energy = -29.704531023719 + One electron energy = -72.354699248227 + Coulomb energy = 31.680382689722 + Exchange-Corr. energy = -5.834051304779 + Nuclear repulsion energy = 16.803836839564 - Numeric. integr. density = 14.999997996419 + Numeric. integr. density = 15.000001708386 - Total iterative time = 19.8s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782808D+00 - MO Center= -2.5D+00, 4.9D-02, 1.5D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.783513D+00 + MO Center= 1.4D+00, 5.2D-02, -2.6D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587216 7 Li s 119 0.435919 7 Li s + 60 0.587281 5 Li s 61 0.435933 5 Li s + 65 0.091253 5 Li s 131 0.040414 7 Li s + 83 -0.036611 5 Li dxx 88 -0.036392 5 Li dzz + 86 -0.036121 5 Li dyy 73 -0.033388 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782753D+00 - MO Center= 1.5D+00, 6.8D-02, -2.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.783438D+00 + MO Center= -2.5D+00, 3.3D-02, 1.5D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587215 5 Li s 61 0.435933 5 Li s + 118 0.587285 7 Li s 119 0.435932 7 Li s + 123 0.091254 7 Li s 73 0.041409 5 Li s + 146 -0.036662 7 Li dzz 141 -0.036340 7 Li dxx + 144 -0.036079 7 Li dyy 131 -0.034666 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764581D+00 + Vector 3 Occ=1.000000D+00 E=-1.765940D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587225 6 Li s 90 0.435258 6 Li s + 89 0.587267 6 Li s 90 0.435297 6 Li s + 94 0.086161 6 Li s 112 -0.039555 6 Li dxx + 117 -0.039439 6 Li dzz 115 -0.035454 6 Li dyy + 98 0.026851 6 Li s 102 -0.026429 6 Li s + 14 -0.025416 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.758995D+00 + Vector 4 Occ=1.000000D+00 E=-1.757246D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588043 1 Li s 2 0.431800 1 Li s + 1 0.588056 1 Li s 2 0.431795 1 Li s + 6 0.106795 1 Li s 24 -0.046872 1 Li dxx + 29 -0.046862 1 Li dzz 27 -0.044026 1 Li dyy + 10 0.043004 1 Li s 14 -0.042372 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.686365D-01 - MO Center= 3.4D-01, 3.1D+00, 3.6D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.685649D-01 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246622 3 H s 148 0.247239 8 H s - 149 0.194721 8 H s 42 0.191400 3 H s - 40 0.181744 3 H s 147 0.182137 8 H s - 14 -0.167602 1 Li s + 41 0.246854 3 H s 148 0.247246 8 H s + 149 0.194558 8 H s 42 0.190702 3 H s + 40 0.181970 3 H s 147 0.182370 8 H s + 14 -0.174446 1 Li s 73 0.089653 5 Li s + 131 0.089698 7 Li s 43 -0.025111 3 H s - Vector 6 Occ=1.000000D+00 E=-2.892824D-01 - MO Center= 7.7D-02, -1.2D+00, 7.4D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.889087D-01 + MO Center= 8.0D-02, -1.2D+00, 6.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244612 2 H s 52 0.243917 4 H s - 94 0.229049 6 Li s 6 0.194172 1 Li s - 31 0.167087 2 H s 51 0.166595 4 H s + 52 0.244218 4 H s 32 0.242909 2 H s + 94 0.231436 6 Li s 6 0.197475 1 Li s + 31 0.166247 2 H s 51 0.166782 4 H s + 65 0.124430 5 Li s 123 0.124278 7 Li s + 30 0.111696 2 H s 50 0.112039 4 H s - Vector 7 Occ=1.000000D+00 E=-2.601701D-01 - MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.601189D-01 + MO Center= 1.0D-01, -1.2D+00, 9.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.296533 2 H s 52 -0.297111 4 H s - 31 0.187892 2 H s 51 -0.188267 4 H s - 65 -0.159056 5 Li s 123 0.158661 7 Li s + 32 0.296975 2 H s 52 -0.296652 4 H s + 31 0.187975 2 H s 51 -0.187530 4 H s + 65 -0.161282 5 Li s 123 0.161839 7 Li s + 30 0.123453 2 H s 50 -0.123133 4 H s + 61 0.058909 5 Li s 119 -0.058943 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.672338D-01 - MO Center= -1.4D+00, -1.3D-01, -1.3D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.680987D-01 + MO Center= -1.4D+00, -1.5D-01, -1.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.452027 1 Li s 102 -0.421769 6 Li s - 10 0.416305 1 Li s 6 0.218786 1 Li s - 65 0.218526 5 Li s 123 0.218493 7 Li s - 98 -0.186836 6 Li s + 14 0.457274 1 Li s 10 0.414328 1 Li s + 102 -0.410031 6 Li s 123 0.225496 7 Li s + 65 0.223917 5 Li s 6 0.212252 1 Li s + 98 -0.187790 6 Li s 66 -0.145017 5 Li px + 126 -0.144168 7 Li pz 94 -0.136022 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.433819D-01 - MO Center= -1.1D+00, 4.4D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.436993D-01 + MO Center= -1.2D+00, 4.0D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469790 5 Li s 131 -0.469607 7 Li s - 69 0.366520 5 Li s 127 -0.366757 7 Li s - 65 0.323168 5 Li s 123 -0.322924 7 Li s + 73 0.475619 5 Li s 131 -0.476086 7 Li s + 69 0.360022 5 Li s 127 -0.357499 7 Li s + 65 0.329608 5 Li s 123 -0.328619 7 Li s + 124 0.147139 7 Li px 68 -0.145510 5 Li pz + 53 -0.134263 4 H s 33 0.133508 2 H s - Vector 10 Occ=0.000000D+00 E=-1.309290D-01 - MO Center= 4.8D-01, 6.7D-02, 4.9D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.304320D-01 + MO Center= 4.7D-01, 5.2D-02, 4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.797597 6 Li s 14 -0.396829 1 Li s - 69 0.315239 5 Li s 127 0.316013 7 Li s - 6 -0.253321 1 Li s 94 0.206207 6 Li s - 130 0.183026 7 Li pz 70 0.182098 5 Li px - 65 0.178595 5 Li s 123 0.178908 7 Li s + 102 0.755735 6 Li s 69 0.305326 5 Li s + 127 0.305071 7 Li s 14 -0.286392 1 Li s + 6 -0.258717 1 Li s 94 0.210249 6 Li s + 70 0.183092 5 Li px 130 0.182307 7 Li pz + 123 0.173888 7 Li s 65 0.171692 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.205865D-01 - MO Center= -2.4D-01, -2.5D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.205379D-01 + MO Center= -2.6D-01, -2.5D+00, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.924659 1 Li s 73 -0.959986 5 Li s - 131 -0.958302 7 Li s 98 0.413903 6 Li s - 102 0.324343 6 Li s 16 0.241689 1 Li py - 33 -0.206043 2 H s 53 -0.205143 4 H s - 10 0.185614 1 Li s 15 0.181733 1 Li px + 14 2.065669 1 Li s 131 -0.994057 7 Li s + 73 -0.986295 5 Li s 98 0.394154 6 Li s + 16 0.260325 1 Li py 102 0.238157 6 Li s + 33 -0.196792 2 H s 53 -0.196573 4 H s + 10 0.182452 1 Li s 15 0.181936 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.127074D-01 - MO Center= 9.4D-02, -2.2D-02, 6.3D-01, r^2= 2.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.131755D-01 + MO Center= 7.1D-01, -5.9D-01, 6.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.508551 7 Li s 73 -1.214037 5 Li s - 102 -0.587989 6 Li s 53 0.452843 4 H s - 15 0.424759 1 Li px 130 0.374923 7 Li pz - 33 -0.331140 2 H s 17 -0.306027 1 Li pz - 14 0.285470 1 Li s 70 -0.282420 5 Li px + 102 2.022137 6 Li s 14 -0.961002 1 Li s + 73 -0.526235 5 Li s 131 -0.513820 7 Li s + 10 0.293760 1 Li s 98 0.270380 6 Li s + 99 0.268485 6 Li px 101 0.266371 6 Li pz + 103 -0.262967 6 Li px 105 -0.258636 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.126896D-01 - MO Center= 9.5D-01, -5.3D-01, 3.8D-01, r^2= 2.0D+01 + Vector 13 Occ=0.000000D+00 E=-1.123362D-01 + MO Center= 2.9D-01, 4.3D-02, 3.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.013976 6 Li s 14 -0.981720 1 Li s - 73 -0.898298 5 Li s 33 -0.323712 2 H s - 17 -0.320357 1 Li pz 101 0.310971 6 Li pz - 10 0.294542 1 Li s 105 -0.267148 6 Li pz - 98 0.263026 6 Li s 70 -0.257062 5 Li px + 73 1.513425 5 Li s 131 -1.515637 7 Li s + 17 0.418285 1 Li pz 15 -0.415821 1 Li px + 53 -0.408361 4 H s 33 0.405852 2 H s + 70 0.346382 5 Li px 130 -0.346730 7 Li pz + 76 0.228188 5 Li pz 132 -0.225766 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.472180D-02 - MO Center= 7.2D-01, -4.7D-01, 6.9D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.448598D-02 + MO Center= 7.1D-01, -4.5D-01, 6.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.526333 1 Li s 102 -2.090055 6 Li s - 150 -0.851718 8 H s 43 0.761077 3 H s - 100 -0.530182 6 Li py 104 -0.522150 6 Li py - 15 0.399858 1 Li px 17 0.391554 1 Li pz - 103 0.343193 6 Li px 105 0.335312 6 Li pz + 14 2.662866 1 Li s 102 -2.317558 6 Li s + 150 -0.830917 8 H s 43 0.748886 3 H s + 100 -0.539183 6 Li py 104 -0.522044 6 Li py + 15 0.418043 1 Li px 17 0.411491 1 Li pz + 103 0.370533 6 Li px 105 0.361659 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.255236D-02 - MO Center= -4.3D-01, -1.3D+00, -4.2D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.266252D-02 + MO Center= -4.9D-01, -1.3D+00, -4.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.438038 7 Li py 71 0.433680 5 Li py - 131 0.413960 7 Li s 73 -0.401540 5 Li s - 33 -0.290292 2 H s 53 0.287341 4 H s - 133 -0.281525 7 Li py 75 0.279789 5 Li py - 99 -0.268541 6 Li px 101 0.269466 6 Li pz + 71 0.436584 5 Li py 129 -0.436669 7 Li py + 131 0.354921 7 Li s 73 -0.341947 5 Li s + 33 -0.279652 2 H s 53 0.280409 4 H s + 75 0.266772 5 Li py 133 -0.267019 7 Li py + 99 -0.251388 6 Li px 101 0.252586 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.459535D-02 - MO Center= -3.6D-02, 1.3D+00, -2.2D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.438987D-02 + MO Center= -4.8D-02, 1.4D+00, -3.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.772398 5 Li s 131 0.772179 7 Li s - 14 -0.684511 1 Li s 150 0.676446 8 H s - 127 -0.646977 7 Li s 69 -0.643149 5 Li s - 10 0.633236 1 Li s 16 -0.499653 1 Li py - 43 -0.476031 3 H s 71 0.437607 5 Li py + 73 0.819239 5 Li s 131 0.813536 7 Li s + 150 0.682411 8 H s 14 -0.652868 1 Li s + 10 0.643949 1 Li s 69 -0.621763 5 Li s + 127 -0.620970 7 Li s 16 -0.511014 1 Li py + 43 -0.473304 3 H s 71 0.420818 5 Li py - Vector 17 Occ=0.000000D+00 E=-7.789996D-02 - MO Center= -4.9D-01, -7.6D-01, -4.9D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.835363D-02 + MO Center= -4.6D-01, -7.8D-01, -4.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.996727 1 Li s 73 -1.439419 5 Li s - 131 -1.440852 7 Li s 33 -1.099083 2 H s - 53 -1.098801 4 H s 127 0.700532 7 Li s - 69 0.696202 5 Li s 10 0.626329 1 Li s - 128 0.615656 7 Li px 72 0.609221 5 Li pz + 14 2.829706 1 Li s 73 -1.306407 5 Li s + 131 -1.291592 7 Li s 33 -1.052707 2 H s + 53 -1.055848 4 H s 69 0.690149 5 Li s + 127 0.687865 7 Li s 128 0.620123 7 Li px + 72 0.616725 5 Li pz 10 0.575474 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.404745D-02 - MO Center= 5.4D-01, -7.0D-01, 5.4D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.425719D-02 + MO Center= 5.7D-01, -7.1D-01, 5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.470334 2 H s 53 -1.471191 4 H s - 101 -0.694443 6 Li pz 99 0.683290 6 Li px - 72 0.648696 5 Li pz 69 0.642172 5 Li s - 127 -0.642927 7 Li s 128 -0.639522 7 Li px - 103 0.576383 6 Li px 105 -0.570731 6 Li pz + 33 1.461282 2 H s 53 -1.463271 4 H s + 101 -0.714701 6 Li pz 99 0.703176 6 Li px + 72 0.642440 5 Li pz 69 0.627887 5 Li s + 128 -0.629578 7 Li px 127 -0.620095 7 Li s + 103 0.563559 6 Li px 105 -0.554156 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.298371D-02 - MO Center= -8.1D-01, -1.4D+00, -8.2D-01, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.268450D-02 + MO Center= -9.9D-01, -1.5D+00, -1.0D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.487668 1 Li s 102 -5.343315 6 Li s - 73 -3.016915 5 Li s 131 -3.025621 7 Li s - 98 0.995675 6 Li s 15 0.887571 1 Li px - 17 0.878341 1 Li pz 103 0.823856 6 Li px - 105 0.821294 6 Li pz 150 -0.763367 8 H s + 14 11.905096 1 Li s 102 -5.642513 6 Li s + 73 -3.019853 5 Li s 131 -3.029002 7 Li s + 98 0.962300 6 Li s 15 0.865483 1 Li px + 103 0.866333 6 Li px 105 0.867448 6 Li pz + 17 0.855450 1 Li pz 16 0.790003 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.113240D-02 - MO Center= -1.1D+00, 8.0D-01, -1.1D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.086799D-02 + MO Center= -1.2D+00, 7.1D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.338992 6 Li s 73 -3.438107 5 Li s - 131 -3.439607 7 Li s 104 1.126009 6 Li py - 98 1.068858 6 Li s 43 -0.966766 3 H s - 150 0.891762 8 H s 103 -0.734615 6 Li px - 105 -0.725903 6 Li pz 76 -0.699177 5 Li pz + 102 4.676070 6 Li s 73 -3.702104 5 Li s + 131 -3.686661 7 Li s 14 1.467103 1 Li s + 104 1.055555 6 Li py 98 1.019021 6 Li s + 43 -0.940238 3 H s 150 0.852915 8 H s + 76 -0.728428 5 Li pz 132 -0.722298 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.672886D-02 - MO Center= -3.6D-01, -2.0D+00, -3.4D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.625103D-02 + MO Center= -1.7D-01, -1.9D+00, -2.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.519199 1 Li s 102 -3.047216 6 Li s - 10 1.077064 1 Li s 131 -0.952296 7 Li s - 73 -0.932518 5 Li s 16 0.923032 1 Li py - 104 -0.889734 6 Li py 74 0.724477 5 Li px - 134 0.726308 7 Li pz 150 -0.644677 8 H s + 14 3.566159 1 Li s 102 -3.335798 6 Li s + 10 0.970256 1 Li s 104 -0.896216 6 Li py + 16 0.883624 1 Li py 73 -0.845675 5 Li s + 131 -0.762861 7 Li s 74 0.734763 5 Li px + 134 0.696812 7 Li pz 150 -0.695373 8 H s - Vector 22 Occ=0.000000D+00 E=-6.571649D-02 - MO Center= -1.8D+00, 1.9D+00, -1.8D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.559301D-02 + MO Center= -2.0D+00, 1.6D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.937397 5 Li s 131 -1.912850 7 Li s - 69 -1.390074 5 Li s 127 1.386156 7 Li s - 74 -0.698406 5 Li px 134 0.685460 7 Li pz - 133 -0.458003 7 Li py 75 0.449797 5 Li py - 129 -0.402589 7 Li py 71 0.397717 5 Li py + 131 -2.122763 7 Li s 73 2.062997 5 Li s + 69 -1.420280 5 Li s 127 1.419636 7 Li s + 134 0.828487 7 Li pz 74 -0.798789 5 Li px + 71 0.401516 5 Li py 75 0.388743 5 Li py + 129 -0.388510 7 Li py 133 -0.379623 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.303559D-02 - MO Center= 4.4D-01, 4.5D-01, 4.5D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.303499D-02 + MO Center= 4.9D-01, 6.5D-01, 5.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.522473 6 Li pz 103 1.500828 6 Li px - 17 1.323922 1 Li pz 15 -1.299531 1 Li px - 76 -1.098124 5 Li pz 132 1.099892 7 Li px - 74 -1.023665 5 Li px 134 1.027337 7 Li pz - 101 -0.818197 6 Li pz 99 0.807696 6 Li px + 105 -1.448698 6 Li pz 103 1.426682 6 Li px + 17 1.296017 1 Li pz 15 -1.280639 1 Li px + 132 1.106948 7 Li px 76 -1.096301 5 Li pz + 73 -0.959998 5 Li s 131 0.957261 7 Li s + 74 -0.878314 5 Li px 134 0.875191 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.072887D-02 - MO Center= -4.6D-02, 1.1D+00, -4.8D-02, r^2= 5.9D+01 + Vector 24 Occ=0.000000D+00 E=-6.038610D-02 + MO Center= -3.7D-01, 1.2D+00, -3.7D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.557276 1 Li s 73 -7.400739 5 Li s - 131 -7.401132 7 Li s 10 4.140180 1 Li s - 76 -1.847029 5 Li pz 132 -1.838416 7 Li px - 134 1.595526 7 Li pz 74 1.573314 5 Li px - 69 -1.444434 5 Li s 127 -1.444889 7 Li s + 14 13.663041 1 Li s 73 -7.100991 5 Li s + 131 -7.091158 7 Li s 10 4.312363 1 Li s + 76 -1.851907 5 Li pz 132 -1.835608 7 Li px + 69 -1.540179 5 Li s 127 -1.543513 7 Li s + 134 1.517653 7 Li pz 74 1.499774 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.800681D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.766300D-02 + MO Center= 1.3D+00, -1.7D+00, 1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.290546 1 Li s 73 -3.667749 5 Li s - 131 -3.653573 7 Li s 98 -2.286076 6 Li s - 16 1.093729 1 Li py 33 0.983810 2 H s - 53 0.985205 4 H s 103 0.965968 6 Li px - 105 0.949576 6 Li pz 102 -0.912468 6 Li s + 14 8.549992 1 Li s 73 -5.110984 5 Li s + 131 -5.099704 7 Li s 98 -2.042485 6 Li s + 102 1.733025 6 Li s 16 1.442475 1 Li py + 134 0.968248 7 Li pz 74 0.953600 5 Li px + 53 0.921953 4 H s 33 0.917067 2 H s - Vector 26 Occ=0.000000D+00 E=-5.475407D-02 - MO Center= -1.1D+00, -1.3D-01, -1.2D+00, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.463483D-02 + MO Center= -7.6D-01, -1.6D-01, -7.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.232144 6 Li s 14 -8.968804 1 Li s - 131 -7.582217 7 Li s 73 -6.516842 5 Li s - 105 -4.036332 6 Li pz 15 -3.901191 1 Li px - 103 -3.512574 6 Li px 17 -2.435230 1 Li pz - 16 2.331138 1 Li py 98 2.261502 6 Li s + 102 23.555931 6 Li s 14 -9.845936 1 Li s + 131 -6.942249 7 Li s 73 -6.590975 5 Li s + 105 -3.978062 6 Li pz 103 -3.900202 6 Li px + 15 -3.489815 1 Li px 17 -3.054638 1 Li pz + 98 2.563232 6 Li s 10 -2.351818 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.461047D-02 - MO Center= -1.2D+00, -2.5D+00, -1.0D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.411135D-02 + MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.453731 6 Li s 17 4.415481 1 Li pz - 73 4.164165 5 Li s 15 -3.146410 1 Li px - 103 2.298556 6 Li px 14 1.714273 1 Li s - 131 -1.456902 7 Li s 132 1.214825 7 Li px - 105 -0.875910 6 Li pz 76 -0.732196 5 Li pz + 17 -4.275838 1 Li pz 73 -3.917921 5 Li s + 15 3.895191 1 Li px 131 3.206763 7 Li s + 103 -1.740278 6 Li px 105 1.369313 6 Li pz + 102 1.194444 6 Li s 132 -0.937771 7 Li px + 76 0.796751 5 Li pz 128 -0.678116 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.905651D-02 - MO Center= 7.3D-01, -1.8D+00, 7.1D-01, r^2= 6.1D+01 + Vector 28 Occ=0.000000D+00 E=-4.862527D-02 + MO Center= 6.2D-01, -1.6D+00, 6.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.103160 1 Li s 102 -2.753909 6 Li s - 104 1.413581 6 Li py 16 1.390137 1 Li py - 150 -1.077795 8 H s 75 -1.037663 5 Li py - 133 -1.024809 7 Li py 131 -0.938087 7 Li s - 73 -0.898425 5 Li s 43 0.757000 3 H s + 102 3.634095 6 Li s 14 -3.115720 1 Li s + 104 -1.268842 6 Li py 75 1.124288 5 Li py + 133 1.112551 7 Li py 150 0.961281 8 H s + 16 -0.952112 1 Li py 98 0.775531 6 Li s + 43 -0.748135 3 H s 132 -0.749452 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.728309D-02 - MO Center= -2.0D-01, -1.3D+00, -2.3D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.692789D-02 + MO Center= -2.1D-01, -1.3D+00, -2.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.240386 7 Li s 73 1.142276 5 Li s - 134 1.131579 7 Li pz 74 -1.114531 5 Li px - 133 -1.105907 7 Li py 75 1.091851 5 Li py - 76 1.066284 5 Li pz 132 -1.060316 7 Li px - 15 0.704557 1 Li px 17 -0.685305 1 Li pz + 75 1.250099 5 Li py 133 -1.251594 7 Li py + 15 1.238563 1 Li px 17 -1.204923 1 Li pz + 132 -1.002927 7 Li px 76 0.979220 5 Li pz + 134 0.910215 7 Li pz 74 -0.893115 5 Li px + 69 -0.601976 5 Li s 127 0.590882 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.668214D-02 - MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.597990D-02 + MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.084871 1 Li s 73 -9.207409 5 Li s - 131 -9.195605 7 Li s 16 3.721416 1 Li py - 102 3.064307 6 Li s 15 2.733906 1 Li px - 17 2.721038 1 Li pz 76 -2.156165 5 Li pz - 132 -2.136492 7 Li px 33 -1.037601 2 H s + 14 17.818164 1 Li s 131 -9.068497 7 Li s + 73 -9.005078 5 Li s 16 4.020660 1 Li py + 17 2.858180 1 Li pz 15 2.829658 1 Li px + 76 -2.078837 5 Li pz 132 -2.055131 7 Li px + 102 1.039662 6 Li s 33 -1.030850 2 H s - Vector 31 Occ=0.000000D+00 E=-3.871057D-02 - MO Center= -3.6D-01, -1.2D+00, -3.7D-01, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.878877D-02 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.511099 7 Li s 73 26.330124 5 Li s - 17 9.189459 1 Li pz 15 -9.058930 1 Li px - 134 4.681757 7 Li pz 74 -4.614736 5 Li px - 75 -3.885119 5 Li py 133 3.881209 7 Li py - 69 2.880869 5 Li s 127 -2.884847 7 Li s + 131 -27.152442 7 Li s 73 27.017259 5 Li s + 17 9.536915 1 Li pz 15 -9.387046 1 Li px + 134 4.705327 7 Li pz 74 -4.644944 5 Li px + 75 -3.915604 5 Li py 133 3.905519 7 Li py + 69 2.984788 5 Li s 127 -2.986792 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.739081D-02 - MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.634964D-02 + MO Center= 4.4D-01, -1.4D+00, 4.4D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.690727 1 Li s 73 -21.203605 5 Li s - 131 -20.965106 7 Li s 102 16.242659 6 Li s - 76 -3.775968 5 Li pz 132 -3.718902 7 Li px - 134 3.153235 7 Li pz 74 3.115818 5 Li px - 75 3.037299 5 Li py 133 2.970181 7 Li py + 14 25.520391 1 Li s 73 -20.296196 5 Li s + 131 -20.210375 7 Li s 102 15.678951 6 Li s + 76 -3.889135 5 Li pz 132 -3.848590 7 Li px + 104 2.917190 6 Li py 75 2.825509 5 Li py + 134 2.803417 7 Li pz 133 2.781270 7 Li py - Vector 33 Occ=0.000000D+00 E=-3.367418D-02 - MO Center= -8.1D-01, -7.0D-01, -8.0D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-3.317137D-02 + MO Center= -9.7D-01, -5.6D-01, -9.7D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.433215 1 Li s 102 -17.823047 6 Li s - 131 -10.847223 7 Li s 73 -10.781378 5 Li s - 16 5.933241 1 Li py 74 4.033669 5 Li px - 134 4.034603 7 Li pz 15 2.684462 1 Li px - 17 2.693500 1 Li pz 104 -2.592485 6 Li py + 14 44.135280 1 Li s 102 -16.003931 6 Li s + 131 -13.582148 7 Li s 73 -13.421606 5 Li s + 16 6.333478 1 Li py 74 4.314904 5 Li px + 134 4.326821 7 Li pz 17 2.623718 1 Li pz + 15 2.604282 1 Li px 104 -2.148925 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.109892D-02 - MO Center= 1.6D+00, -1.9D+00, 1.6D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.096972D-02 + MO Center= 1.5D+00, -1.8D+00, 1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.321168 6 Li pz 103 4.269333 6 Li px - 74 -2.562985 5 Li px 134 2.552954 7 Li pz - 17 1.823819 1 Li pz 15 -1.780991 1 Li px - 131 1.501170 7 Li s 73 -1.485998 5 Li s - 101 1.422253 6 Li pz 99 -1.401225 6 Li px + 105 -4.387452 6 Li pz 103 4.358074 6 Li px + 73 -3.194516 5 Li s 131 3.028675 7 Li s + 134 2.299539 7 Li pz 74 -2.281255 5 Li px + 132 1.496305 7 Li px 76 -1.470709 5 Li pz + 17 1.397400 1 Li pz 101 1.312977 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.820265D-02 - MO Center= -8.5D-01, -9.1D-01, -8.4D-01, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.750762D-02 + MO Center= -1.1D+00, -9.1D-01, -1.1D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.985345 1 Li s 102 -24.180569 6 Li s - 73 -8.455987 5 Li s 131 -7.668182 7 Li s - 15 7.156588 1 Li px 17 6.891638 1 Li pz - 103 4.851911 6 Li px 105 4.701557 6 Li pz - 10 -3.271520 1 Li s 98 1.864940 6 Li s + 14 40.420377 1 Li s 102 -22.889047 6 Li s + 73 -9.872628 5 Li s 15 7.319639 1 Li px + 131 -6.949902 7 Li s 17 6.566733 1 Li pz + 103 4.565276 6 Li px 105 4.240401 6 Li pz + 10 -3.343378 1 Li s 76 -2.199862 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.746892D-02 - MO Center= -1.1D+00, 1.3D+00, -1.1D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.679405D-02 + MO Center= -1.1D+00, 1.2D+00, -1.1D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.254381 7 Li s 73 29.102815 5 Li s - 76 6.024154 5 Li pz 132 -6.023249 7 Li px - 17 5.877691 1 Li pz 15 -5.621407 1 Li px - 75 -4.133193 5 Li py 133 4.100622 7 Li py - 134 3.962248 7 Li pz 74 -3.847340 5 Li px + 131 -29.023921 7 Li s 73 28.206500 5 Li s + 17 6.319999 1 Li pz 132 -6.051986 7 Li px + 76 5.904512 5 Li pz 15 -5.545712 1 Li px + 75 -3.936901 5 Li py 133 3.947959 7 Li py + 134 3.891084 7 Li pz 74 -3.727243 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.394713D-02 - MO Center= 1.4D+00, -8.3D-01, 1.4D+00, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.305242D-02 + MO Center= -1.3D-01, 1.0D-03, -1.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.998188 6 Li s 14 -7.670244 1 Li s - 73 -7.023600 5 Li s 131 -6.939098 7 Li s - 10 5.211145 1 Li s 103 -4.547951 6 Li px - 105 -4.477698 6 Li pz 69 -4.393613 5 Li s - 127 -4.402426 7 Li s 33 2.036722 2 H s + 14 24.956686 1 Li s 102 -10.369132 6 Li s + 10 10.166168 1 Li s 131 -7.341731 7 Li s + 73 -7.252577 5 Li s 69 -4.744343 5 Li s + 127 -4.725552 7 Li s 98 -3.423266 6 Li s + 15 2.946007 1 Li px 17 2.954183 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.298813D-02 - MO Center= 2.7D-01, -5.5D-01, 2.6D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.255162D-02 + MO Center= 2.2D+00, -1.3D+00, 2.2D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.248035 1 Li s 102 -42.382274 6 Li s - 10 8.950250 1 Li s 103 7.245977 6 Li px - 105 7.131381 6 Li pz 15 5.754280 1 Li px - 17 5.690307 1 Li pz 11 2.571913 1 Li px - 13 2.551669 1 Li pz 104 -2.082951 6 Li py + 102 46.943347 6 Li s 14 -38.077686 1 Li s + 103 -8.661098 6 Li px 105 -8.502474 6 Li pz + 15 -5.082647 1 Li px 17 -5.001215 1 Li pz + 131 -4.185701 7 Li s 73 -4.157461 5 Li s + 10 -3.168978 1 Li s 53 2.808590 4 H s - Vector 39 Occ=0.000000D+00 E=-2.036211D-02 - MO Center= -7.6D-02, 1.3D+00, -8.9D-02, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.959302D-02 + MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.984739 7 Li s 73 14.880705 5 Li s - 17 6.955279 1 Li pz 15 -6.805543 1 Li px - 69 -4.843949 5 Li s 127 4.823111 7 Li s - 75 -3.313813 5 Li py 133 3.298661 7 Li py - 134 3.047891 7 Li pz 13 -3.029552 1 Li pz + 73 17.311219 5 Li s 131 -17.391596 7 Li s + 17 7.792988 1 Li pz 15 -7.618161 1 Li px + 127 4.868421 7 Li s 69 -4.817033 5 Li s + 75 -3.657691 5 Li py 133 3.642112 7 Li py + 134 3.342408 7 Li pz 74 -3.278028 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.920896D-02 - MO Center= 9.1D-01, -6.6D-01, 9.1D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.871020D-02 + MO Center= 8.4D-01, -3.7D-01, 8.3D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.695351 1 Li s 102 -17.927677 6 Li s - 131 -13.936842 7 Li s 73 -13.867459 5 Li s - 98 -8.122827 6 Li s 16 5.459649 1 Li py - 15 4.911536 1 Li px 17 4.834774 1 Li pz - 134 3.314927 7 Li pz 74 3.281769 5 Li px + 14 47.778478 1 Li s 102 -20.426145 6 Li s + 73 -13.735531 5 Li s 131 -13.724800 7 Li s + 98 -7.586553 6 Li s 16 5.775912 1 Li py + 15 4.762418 1 Li px 17 4.654015 1 Li pz + 74 3.395684 5 Li px 134 3.406834 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.304242D-02 - MO Center= -6.1D-01, 2.6D-01, -6.1D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.375378D-02 + MO Center= -6.2D-01, 2.1D-01, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.387879 6 Li s 73 -8.444978 5 Li s - 131 -8.392318 7 Li s 14 -6.408795 1 Li s - 98 5.010056 6 Li s 43 3.208953 3 H s - 103 -3.107931 6 Li px 105 -3.062778 6 Li pz - 15 -2.437128 1 Li px 17 -2.405202 1 Li pz + 102 23.308678 6 Li s 73 -8.485964 5 Li s + 131 -8.413077 7 Li s 14 -7.176246 1 Li s + 98 5.290356 6 Li s 43 3.365392 3 H s + 103 -3.261178 6 Li px 105 -3.227946 6 Li pz + 15 -2.591216 1 Li px 17 -2.549090 1 Li pz - Vector 42 Occ=0.000000D+00 E= 8.207148D-04 - MO Center= -4.4D-01, -1.6D+00, -4.5D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 9.927853D-04 + MO Center= -4.5D-01, -1.6D+00, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.560569 5 Li s 131 -11.612223 7 Li s - 17 5.880284 1 Li pz 15 -5.743375 1 Li px - 75 -2.057940 5 Li py 133 2.060915 7 Li py - 33 -1.937456 2 H s 53 1.936944 4 H s - 101 1.434006 6 Li pz 134 1.436145 7 Li pz + 131 -12.337082 7 Li s 73 12.208748 5 Li s + 17 6.356736 1 Li pz 15 -6.189778 1 Li px + 133 2.204286 7 Li py 75 -2.191441 5 Li py + 53 1.803690 4 H s 33 -1.789477 2 H s + 134 1.472965 7 Li pz 74 -1.441241 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.215905D-03 - MO Center= -1.0D-01, -4.6D-01, -1.0D-01, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 3.360754D-03 + MO Center= -1.4D-01, -5.8D-01, -1.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.052917 1 Li s 73 -9.370136 5 Li s - 131 -9.384507 7 Li s 10 6.980543 1 Li s - 69 -4.909349 5 Li s 127 -4.907213 7 Li s - 102 4.809968 6 Li s 16 2.985016 1 Li py - 98 -2.962540 6 Li s 53 2.164492 4 H s + 14 11.472424 1 Li s 131 -7.310000 7 Li s + 73 -7.199117 5 Li s 10 6.861752 1 Li s + 69 -4.820092 5 Li s 127 -4.825074 7 Li s + 102 4.150215 6 Li s 98 -2.902712 6 Li s + 16 2.751249 1 Li py 53 2.112772 4 H s - Vector 44 Occ=0.000000D+00 E= 5.325544D-03 - MO Center= -2.8D-01, 6.2D-02, -2.7D-01, r^2= 5.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.525624D-03 + MO Center= -1.7D-01, -8.7D-02, -1.6D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.213172 1 Li s 73 -14.432721 5 Li s - 131 -14.301288 7 Li s 76 -2.968383 5 Li pz - 132 -2.932052 7 Li px 15 2.616233 1 Li px - 17 2.540003 1 Li pz 134 2.328364 7 Li pz - 74 2.285310 5 Li px 16 2.235307 1 Li py + 14 30.360517 1 Li s 73 -15.895594 5 Li s + 131 -15.806044 7 Li s 76 -3.211316 5 Li pz + 132 -3.186530 7 Li px 98 -3.093153 6 Li s + 16 2.848761 1 Li py 10 2.636731 1 Li s + 15 2.569861 1 Li px 134 2.524605 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.191136D-02 - MO Center= -9.4D-01, -1.6D+00, -9.4D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.230976D-02 + MO Center= -9.6D-01, -9.7D-01, -9.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.103580 5 Li s 131 -6.096017 7 Li s - 33 -4.248878 2 H s 53 4.232329 4 H s - 13 1.701547 1 Li pz 11 -1.649338 1 Li px - 105 1.596794 6 Li pz 103 -1.563631 6 Li px - 75 -1.269513 5 Li py 133 1.266548 7 Li py + 11 1.350381 1 Li px 13 -1.342476 1 Li pz + 69 -1.220058 5 Li s 127 1.196132 7 Li s + 72 -1.185069 5 Li pz 131 1.175620 7 Li s + 128 1.156126 7 Li px 73 -1.141680 5 Li s + 105 -1.060626 6 Li pz 33 1.035541 2 H s - Vector 46 Occ=0.000000D+00 E= 1.336713D-02 - MO Center= -2.6D-01, -5.7D-01, -2.9D-01, r^2= 3.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.348674D-02 + MO Center= -2.7D-01, -1.3D+00, -2.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.763701 5 Li s 131 -6.648738 7 Li s - 33 -4.195506 2 H s 53 4.179210 4 H s - 69 -2.615496 5 Li s 127 2.553301 7 Li s - 76 1.378106 5 Li pz 15 -1.336008 1 Li px - 132 -1.324193 7 Li px 17 1.297508 1 Li pz + 73 9.590232 5 Li s 131 -9.530668 7 Li s + 33 -5.856592 2 H s 53 5.864235 4 H s + 69 -2.239238 5 Li s 127 2.127473 7 Li s + 76 1.783932 5 Li pz 132 -1.733859 7 Li px + 15 -1.556143 1 Li px 17 1.551808 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.533089D-02 - MO Center= 8.8D-02, 2.3D-01, 9.7D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.524568D-02 + MO Center= 9.1D-02, 3.4D-01, 8.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.388612 1 Li s 102 -6.714353 6 Li s - 131 4.703264 7 Li s 73 4.526236 5 Li s - 127 -3.614002 7 Li s 69 -3.537281 5 Li s - 98 -3.406092 6 Li s 11 2.852686 1 Li px - 13 2.801640 1 Li pz 12 2.129956 1 Li py + 10 9.788939 1 Li s 131 4.697081 7 Li s + 73 4.646895 5 Li s 14 -4.278237 1 Li s + 102 -4.224195 6 Li s 98 -3.718116 6 Li s + 127 -3.676965 7 Li s 69 -3.624841 5 Li s + 11 2.804696 1 Li px 13 2.743024 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.186313D-02 - MO Center= -7.8D-01, -4.5D-01, -7.8D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.192831D-02 + MO Center= -9.1D-01, -4.8D-01, -9.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.528848 1 Li s 131 -6.462185 7 Li s - 73 -6.419145 5 Li s 98 -4.775920 6 Li s - 102 4.564676 6 Li s 69 -2.833443 5 Li s - 127 -2.833679 7 Li s 16 2.402688 1 Li py - 33 2.139790 2 H s 53 2.135125 4 H s + 14 12.802666 1 Li s 131 -6.589673 7 Li s + 73 -6.411819 5 Li s 98 -4.319545 6 Li s + 69 -3.016319 5 Li s 127 -2.993994 7 Li s + 16 2.612262 1 Li py 17 2.427041 1 Li pz + 102 2.416549 6 Li s 15 2.404158 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.739137D-02 - MO Center= 2.7D-01, -1.0D+00, 2.8D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.788936D-02 + MO Center= 3.6D-01, -9.1D-01, 3.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.176759 6 Li s 98 -13.971336 6 Li s - 14 -7.741482 1 Li s 131 -6.703067 7 Li s - 73 -6.500979 5 Li s 10 5.477102 1 Li s - 103 -3.487096 6 Li px 105 -3.389605 6 Li pz - 33 3.136300 2 H s 53 3.090965 4 H s + 102 22.074618 6 Li s 98 -13.924000 6 Li s + 14 -11.141437 1 Li s 131 -5.448003 7 Li s + 10 5.386611 1 Li s 73 -5.360971 5 Li s + 103 -3.635232 6 Li px 105 -3.573673 6 Li pz + 33 2.975757 2 H s 53 2.959621 4 H s - Vector 50 Occ=0.000000D+00 E= 2.893610D-02 - MO Center= 3.9D-01, -7.9D-01, 3.7D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.818966D-02 + MO Center= 2.8D-01, -7.3D-01, 3.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.356835 5 Li s 131 -8.302726 7 Li s - 105 2.858935 6 Li pz 69 -2.793130 5 Li s - 103 -2.796511 6 Li px 127 2.768973 7 Li s - 101 -2.058740 6 Li pz 76 2.001380 5 Li pz - 99 1.994678 6 Li px 132 -2.003354 7 Li px + 73 7.651064 5 Li s 131 -7.614961 7 Li s + 103 -2.707025 6 Li px 105 2.720416 6 Li pz + 127 2.608778 7 Li s 69 -2.581333 5 Li s + 101 -1.997070 6 Li pz 99 1.959736 6 Li px + 132 -1.929225 7 Li px 76 1.919062 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.650607D-02 - MO Center= -6.5D-01, -3.9D-01, -3.5D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.577369D-02 + MO Center= -4.6D-01, -3.9D-01, -4.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.998851 1 Li s 131 -8.232100 7 Li s - 10 -6.137502 1 Li s 33 5.124173 2 H s - 53 4.582619 4 H s 73 -3.270889 5 Li s - 69 -2.469442 5 Li s 98 2.294246 6 Li s - 16 2.167773 1 Li py 102 -2.149029 6 Li s + 14 10.508908 1 Li s 10 -5.236283 1 Li s + 131 -5.113532 7 Li s 33 4.754424 2 H s + 53 4.665874 4 H s 73 -4.302845 5 Li s + 69 -2.275860 5 Li s 98 2.149051 6 Li s + 127 -2.151174 7 Li s 16 1.930161 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.664715D-02 - MO Center= -5.3D-01, 2.3D-02, -8.1D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.626457D-02 + MO Center= -6.7D-01, 1.9D-02, -6.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.817775 5 Li s 131 -23.696212 7 Li s - 15 -6.589416 1 Li px 17 6.575146 1 Li pz - 127 3.963889 7 Li s 74 -3.919750 5 Li px - 134 3.691521 7 Li pz 69 -3.542269 5 Li s - 75 -3.244636 5 Li py 53 -3.176315 4 H s + 73 24.952898 5 Li s 131 -24.848979 7 Li s + 17 6.954475 1 Li pz 15 -6.863477 1 Li px + 127 3.980127 7 Li s 69 -3.887719 5 Li s + 134 3.780815 7 Li pz 74 -3.752833 5 Li px + 75 -3.241211 5 Li py 76 3.214765 5 Li pz - Vector 53 Occ=0.000000D+00 E= 3.979551D-02 - MO Center= -3.0D-01, -1.8D+00, -3.0D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.986500D-02 + MO Center= -2.6D-01, -1.8D+00, -2.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.415381 1 Li s 102 -12.492439 6 Li s - 73 -12.062957 5 Li s 131 -11.936113 7 Li s - 10 -5.210254 1 Li s 15 3.949667 1 Li px - 17 3.864736 1 Li pz 16 2.508297 1 Li py - 98 -2.311141 6 Li s 103 2.287633 6 Li px + 14 38.568896 1 Li s 102 -13.125780 6 Li s + 73 -12.298793 5 Li s 131 -12.231975 7 Li s + 10 -4.719941 1 Li s 15 3.773876 1 Li px + 17 3.706093 1 Li pz 16 2.790061 1 Li py + 98 -2.742052 6 Li s 103 2.293898 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.931002D-02 - MO Center= -4.6D-01, -8.8D-01, -4.5D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 4.901594D-02 + MO Center= -5.8D-01, -1.0D+00, -5.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.804410 1 Li s 10 -11.644358 1 Li s - 73 -8.729359 5 Li s 131 -8.741350 7 Li s - 69 4.676536 5 Li s 127 4.684412 7 Li s - 33 -2.848491 2 H s 53 -2.857143 4 H s - 16 2.750283 1 Li py 98 2.571113 6 Li s + 14 23.769634 1 Li s 10 -12.261250 1 Li s + 73 -10.226407 5 Li s 131 -10.226382 7 Li s + 69 4.702281 5 Li s 127 4.715472 7 Li s + 16 3.144822 1 Li py 53 -2.627763 4 H s + 33 -2.601112 2 H s 98 2.419110 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.425846D-02 - MO Center= -8.8D-01, -5.2D-01, -8.7D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.460486D-02 + MO Center= -8.4D-01, -5.4D-01, -8.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.661486 1 Li s 102 -11.376787 6 Li s - 127 -3.831139 7 Li s 69 -3.803609 5 Li s - 98 3.539471 6 Li s 10 3.409152 1 Li s - 12 3.109542 1 Li py 15 2.786961 1 Li px - 17 2.735111 1 Li pz 103 1.982187 6 Li px + 14 14.869312 1 Li s 102 -11.665246 6 Li s + 127 -3.771116 7 Li s 10 3.684378 1 Li s + 69 -3.627397 5 Li s 98 3.533433 6 Li s + 12 3.188355 1 Li py 15 2.841404 1 Li px + 17 2.713155 1 Li pz 103 2.041884 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.839162D-02 - MO Center= 2.8D-01, -5.6D-01, 2.7D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.877907D-02 + MO Center= 3.0D-01, -4.6D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.461042 7 Li s 73 10.404567 5 Li s - 33 -4.693553 2 H s 53 4.650816 4 H s - 69 -3.447244 5 Li s 127 3.448458 7 Li s - 76 2.170812 5 Li pz 132 -2.157318 7 Li px - 17 2.025514 1 Li pz 15 -1.979663 1 Li px + 131 -11.328906 7 Li s 73 11.143674 5 Li s + 33 -4.697337 2 H s 53 4.622720 4 H s + 69 -3.930093 5 Li s 127 3.825387 7 Li s + 17 2.568958 1 Li pz 15 -2.405494 1 Li px + 76 2.208899 5 Li pz 132 -2.207214 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.710005D-02 - MO Center= -5.1D-01, -8.7D-01, -5.2D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.775467D-02 + MO Center= -5.5D-01, -8.6D-01, -5.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.170080 2 H s 53 8.195290 4 H s - 14 -4.805308 1 Li s 98 -3.650917 6 Li s - 69 -3.158756 5 Li s 127 -3.103936 7 Li s - 73 2.896714 5 Li s 131 2.773282 7 Li s - 43 -2.254758 3 H s 150 2.175165 8 H s + 33 8.090388 2 H s 53 8.098648 4 H s + 14 -4.267910 1 Li s 98 -3.619304 6 Li s + 127 -3.152096 7 Li s 69 -3.112681 5 Li s + 73 2.899884 5 Li s 131 2.904538 7 Li s + 43 -2.313159 3 H s 150 2.252728 8 H s - Vector 58 Occ=0.000000D+00 E= 6.890840D-02 - MO Center= -8.5D-01, -8.3D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.069524D-02 + MO Center= -8.6D-01, -9.0D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.272723 5 Li s 131 5.281038 7 Li s - 69 4.812303 5 Li s 127 -4.825178 7 Li s - 13 3.213415 1 Li pz 11 -3.179566 1 Li px - 17 -2.857842 1 Li pz 15 2.808414 1 Li px - 130 1.842598 7 Li pz 70 -1.833149 5 Li px + 73 -4.969911 5 Li s 131 4.910979 7 Li s + 69 4.616070 5 Li s 127 -4.572094 7 Li s + 13 3.358737 1 Li pz 11 -3.301485 1 Li px + 17 -2.860098 1 Li pz 15 2.790049 1 Li px + 130 1.801674 7 Li pz 70 -1.790244 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.323002D-02 - MO Center= 2.5D-01, 1.9D+00, 2.6D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 7.385736D-02 + MO Center= 2.8D-01, 1.9D+00, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.360018 6 Li s 14 -21.666226 1 Li s - 43 4.881593 3 H s 150 -4.809829 8 H s - 103 -3.993097 6 Li px 105 -3.938704 6 Li pz - 15 -2.895816 1 Li px 17 -2.878847 1 Li pz - 149 2.388498 8 H s 42 -2.348195 3 H s + 102 25.297215 6 Li s 14 -21.244634 1 Li s + 43 5.016670 3 H s 150 -4.953421 8 H s + 103 -3.997102 6 Li px 105 -3.943700 6 Li pz + 15 -2.804104 1 Li px 17 -2.773579 1 Li pz + 149 2.434306 8 H s 42 -2.394421 3 H s - Vector 60 Occ=0.000000D+00 E= 9.301797D-02 - MO Center= 3.0D-01, -7.9D-01, 2.9D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.275549D-02 + MO Center= 3.0D-01, -7.7D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.727261 1 Li s 98 -7.188282 6 Li s - 10 5.500596 1 Li s 73 -4.497888 5 Li s - 131 -4.491136 7 Li s 33 2.938816 2 H s - 53 2.922936 4 H s 69 -2.848609 5 Li s - 127 -2.859842 7 Li s 102 -2.834741 6 Li s + 14 13.234280 1 Li s 98 -7.431451 6 Li s + 10 6.021722 1 Li s 73 -4.928244 5 Li s + 131 -4.898124 7 Li s 127 -2.961649 7 Li s + 69 -2.934660 5 Li s 33 2.794861 2 H s + 53 2.760887 4 H s 102 -2.473627 6 Li s - Vector 61 Occ=0.000000D+00 E= 1.152583D-01 - MO Center= -2.4D-01, -5.2D-01, -2.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.172711D-01 + MO Center= -2.3D-01, -5.4D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.054122 6 Li s 14 2.999295 1 Li s - 53 0.801090 4 H s 33 0.788031 2 H s - 143 -0.711312 7 Li dxz 85 -0.700248 5 Li dxz - 94 -0.671614 6 Li s 15 0.595188 1 Li px - 17 0.584040 1 Li pz 103 0.543549 6 Li px + 14 3.591910 1 Li s 102 -3.068438 6 Li s + 53 0.847317 4 H s 33 0.805073 2 H s + 85 -0.671565 5 Li dxz 143 -0.674681 7 Li dxz + 15 0.663372 1 Li px 94 -0.655983 6 Li s + 17 0.647306 1 Li pz 127 -0.544948 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.192627D-01 - MO Center= -4.2D-01, -2.2D-01, -4.2D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.189764D-01 + MO Center= -4.9D-01, -2.1D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.000261 4 H s 32 0.992393 2 H s - 53 0.962094 4 H s 33 -0.944290 2 H s - 73 -0.583216 5 Li s 131 0.584993 7 Li s - 13 0.578125 1 Li pz 11 -0.562438 1 Li px - 83 -0.518271 5 Li dxx 146 0.511089 7 Li dzz + 52 -0.970241 4 H s 32 0.951083 2 H s + 33 -0.865755 2 H s 53 0.869928 4 H s + 131 0.630187 7 Li s 73 -0.622938 5 Li s + 13 0.568526 1 Li pz 11 -0.556580 1 Li px + 83 -0.520226 5 Li dxx 146 0.521662 7 Li dzz - Vector 63 Occ=0.000000D+00 E= 1.337924D-01 - MO Center= -5.1D-01, -6.7D-01, -5.2D-01, r^2= 1.3D+01 + Vector 63 Occ=0.000000D+00 E= 1.349699D-01 + MO Center= 4.1D-02, -7.9D-01, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.009835 1 Li s 98 -3.198035 6 Li s - 127 -2.171849 7 Li s 69 -2.155621 5 Li s - 33 1.977280 2 H s 102 1.943015 6 Li s - 53 1.866231 4 H s 14 -1.788225 1 Li s - 6 -1.077372 1 Li s 11 1.007031 1 Li px + 33 4.167442 2 H s 53 -4.170746 4 H s + 131 1.108093 7 Li s 73 -1.098372 5 Li s + 13 -0.853908 1 Li pz 11 0.839956 1 Li px + 32 -0.695039 2 H s 52 0.695306 4 H s + 116 0.634785 6 Li dyz 113 -0.626333 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.366418D-01 - MO Center= 4.3D-02, -7.9D-01, 4.3D-02, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.357257D-01 + MO Center= -5.3D-01, -6.9D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.178502 4 H s 33 4.151666 2 H s - 73 -1.072387 5 Li s 131 1.072905 7 Li s - 13 -0.787710 1 Li pz 11 0.752880 1 Li px - 69 0.645926 5 Li s 116 0.630103 6 Li dyz - 113 -0.621159 6 Li dxy 127 -0.598349 7 Li s + 10 5.096165 1 Li s 98 -3.203547 6 Li s + 127 -2.130064 7 Li s 69 -2.118314 5 Li s + 14 -1.972727 1 Li s 33 1.823715 2 H s + 102 1.809406 6 Li s 53 1.780396 4 H s + 6 -1.074244 1 Li s 99 1.024387 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.697687D-01 - MO Center= 4.2D-01, -5.3D-01, -8.3D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.691537D-01 + MO Center= -3.5D-02, -4.7D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.053773 4 H s 10 2.478913 1 Li s - 131 -2.421352 7 Li s 102 1.361140 6 Li s - 127 -1.126802 7 Li s 98 -0.992392 6 Li s - 69 -0.975071 5 Li s 33 -0.953407 2 H s - 65 -0.872306 5 Li s 86 -0.849740 5 Li dyy + 53 2.511056 4 H s 131 -2.027589 7 Li s + 33 -1.860652 2 H s 73 1.375479 5 Li s + 10 0.848479 1 Li s 86 -0.735185 5 Li dyy + 142 -0.722248 7 Li dxy 65 -0.709517 5 Li s + 87 0.690687 5 Li dyz 15 -0.649740 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.698700D-01 - MO Center= -7.9D-01, -6.1D-01, 4.7D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.696201D-01 + MO Center= -4.1D-01, -6.2D-01, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.908548 1 Li s 33 2.932366 2 H s - 73 -2.481741 5 Li s 102 2.153243 6 Li s - 69 -1.713553 5 Li s 127 -1.610503 7 Li s - 98 -1.558355 6 Li s 12 1.209055 1 Li py - 14 1.178407 1 Li s 94 -0.965929 6 Li s + 10 4.998757 1 Li s 102 2.392707 6 Li s + 33 2.230995 2 H s 73 -2.216548 5 Li s + 98 -2.109850 6 Li s 69 -2.025330 5 Li s + 127 -1.974634 7 Li s 14 1.656955 1 Li s + 131 -1.625710 7 Li s 12 1.505783 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.771200D-01 - MO Center= -1.9D-01, -3.2D-01, -2.0D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.763717D-01 + MO Center= -2.0D-01, -3.5D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.933787 5 Li s 131 -1.915680 7 Li s - 33 -1.112269 2 H s 53 1.092258 4 H s - 85 -0.893627 5 Li dxz 143 0.892356 7 Li dxz - 17 0.829959 1 Li pz 15 -0.819507 1 Li px - 84 -0.709611 5 Li dxy 145 0.705699 7 Li dyz + 131 -1.924285 7 Li s 73 1.910477 5 Li s + 53 0.913914 4 H s 33 -0.896074 2 H s + 17 0.886130 1 Li pz 15 -0.876872 1 Li px + 85 -0.842261 5 Li dxz 143 0.845102 7 Li dxz + 145 0.716967 7 Li dyz 84 -0.710293 5 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.084067D-01 - MO Center= -2.7D-01, -8.2D-01, -2.6D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.077959D-01 + MO Center= -1.7D-01, -9.4D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.211991 1 Li s 14 2.289569 1 Li s - 69 -1.716847 5 Li s 127 -1.698560 7 Li s - 131 -1.246321 7 Li s 73 -1.239532 5 Li s - 11 1.224562 1 Li px 33 1.224216 2 H s - 13 1.210288 1 Li pz 53 1.206618 4 H s + 10 4.496708 1 Li s 14 2.519896 1 Li s + 69 -1.997363 5 Li s 127 -1.957028 7 Li s + 33 1.636074 2 H s 53 1.612581 4 H s + 131 -1.577212 7 Li s 73 -1.566050 5 Li s + 98 -1.540748 6 Li s 11 1.233803 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.104533D-01 - MO Center= -4.1D-01, -7.8D-01, -4.4D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.118200D-01 + MO Center= -4.6D-01, -8.0D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.961473 2 H s 53 -1.924961 4 H s - 69 -1.035978 5 Li s 84 -1.022209 5 Li dxy - 127 1.021087 7 Li s 145 1.024994 7 Li dyz - 9 -0.809333 1 Li pz 7 0.792873 1 Li px - 101 -0.750360 6 Li pz 99 0.728999 6 Li px + 33 1.946776 2 H s 53 -1.954364 4 H s + 69 -1.087528 5 Li s 127 1.082474 7 Li s + 84 -1.056735 5 Li dxy 145 1.057324 7 Li dyz + 9 -0.878614 1 Li pz 7 0.868788 1 Li px + 17 -0.762279 1 Li pz 15 0.757125 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.132238D-01 - MO Center= 5.7D-02, -1.1D+00, 7.0D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.129483D-01 + MO Center= -2.6D-02, -9.1D-01, 3.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.084506 4 H s 33 3.056382 2 H s - 14 2.705316 1 Li s 127 -1.893075 7 Li s - 69 -1.871469 5 Li s 98 -1.560583 6 Li s - 73 -1.416644 5 Li s 131 -1.420475 7 Li s - 94 -1.382105 6 Li s 114 1.357209 6 Li dxz + 14 2.958907 1 Li s 53 2.760163 4 H s + 33 2.715351 2 H s 127 -1.627661 7 Li s + 69 -1.591532 5 Li s 98 -1.291476 6 Li s + 94 -1.254156 6 Li s 114 1.260365 6 Li dxz + 131 -1.212585 7 Li s 73 -1.199959 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.241836D-01 - MO Center= 3.0D-01, -1.1D+00, 2.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.234394D-01 + MO Center= 2.6D-01, -1.0D+00, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.023161 6 Li s 102 -3.427149 6 Li s - 73 2.319290 5 Li s 131 2.308779 7 Li s - 69 -1.731778 5 Li s 127 -1.724294 7 Li s - 33 -1.694529 2 H s 53 -1.664977 4 H s - 14 -1.308370 1 Li s 10 1.248014 1 Li s + 98 4.972351 6 Li s 102 -3.125264 6 Li s + 131 2.097892 7 Li s 73 2.086450 5 Li s + 127 -1.811057 7 Li s 69 -1.801635 5 Li s + 33 -1.554529 2 H s 53 -1.555300 4 H s + 10 1.356877 1 Li s 99 -1.217798 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.350518D-01 - MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.377605D-01 + MO Center= -7.2D-01, -1.4D+00, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.918997 2 H s 53 -1.917491 4 H s - 32 1.774939 2 H s 52 -1.778153 4 H s - 131 1.353254 7 Li s 73 -1.340339 5 Li s - 24 1.301299 1 Li dxx 29 -1.297255 1 Li dzz - 127 -0.853933 7 Li s 97 -0.841928 6 Li pz + 32 1.876436 2 H s 52 -1.863285 4 H s + 33 1.774038 2 H s 53 -1.736507 4 H s + 73 -1.421015 5 Li s 131 1.422112 7 Li s + 24 1.349501 1 Li dxx 29 -1.343491 1 Li dzz + 127 -0.944686 7 Li s 69 0.931020 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.486604D-01 - MO Center= 3.6D-03, -9.4D-01, -4.6D-05, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.495430D-01 + MO Center= -2.9D-02, -9.9D-01, -3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.735449 1 Li s 98 -4.483432 6 Li s - 33 3.756364 2 H s 53 3.737398 4 H s - 10 -2.348961 1 Li s 73 -1.846328 5 Li s - 131 -1.841620 7 Li s 102 -1.733206 6 Li s - 6 -1.692275 1 Li s 32 1.440528 2 H s + 14 5.753036 1 Li s 98 -4.422502 6 Li s + 33 3.492015 2 H s 53 3.492739 4 H s + 102 -2.198789 6 Li s 10 -1.957039 1 Li s + 6 -1.778270 1 Li s 131 -1.660643 7 Li s + 73 -1.633006 5 Li s 114 1.303386 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.598373D-01 - MO Center= 2.0D-01, -7.3D-01, 1.9D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.580366D-01 + MO Center= 1.1D-01, -6.9D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.308138 7 Li s 69 2.293635 5 Li s - 53 -1.866665 4 H s 33 1.844874 2 H s - 131 1.292200 7 Li s 73 -1.268294 5 Li s - 87 -1.138651 5 Li dyz 142 1.132306 7 Li dxy - 116 1.082413 6 Li dyz 113 -1.071840 6 Li dxy + 127 -2.143595 7 Li s 69 2.126262 5 Li s + 33 1.775627 2 H s 53 -1.775113 4 H s + 73 -1.152949 5 Li s 131 1.158491 7 Li s + 116 1.044058 6 Li dyz 87 -1.034560 5 Li dyz + 113 -1.036242 6 Li dxy 142 1.029771 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.825030D-01 - MO Center= -1.3D-02, -9.2D-01, -2.0D-02, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.835245D-01 + MO Center= -2.1D-02, -8.3D-01, -3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.314577 1 Li s 33 -3.429468 2 H s - 53 -3.424723 4 H s 102 -3.281774 6 Li s - 32 -2.845737 2 H s 52 -2.838383 4 H s - 94 1.667874 6 Li s 11 1.547909 1 Li px - 13 1.531084 1 Li pz 14 1.395861 1 Li s + 10 6.318280 1 Li s 102 -3.947933 6 Li s + 33 -3.469493 2 H s 53 -3.486001 4 H s + 14 2.742719 1 Li s 52 -2.676350 4 H s + 32 -2.655352 2 H s 94 1.730410 6 Li s + 11 1.515479 1 Li px 13 1.497124 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.835239D-01 - MO Center= -6.8D-01, -7.5D-01, -6.7D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.858539D-01 + MO Center= -6.2D-01, -8.1D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.497304 1 Li s 73 -3.668927 5 Li s - 131 -3.676869 7 Li s 102 -2.926521 6 Li s - 32 1.667088 2 H s 52 1.666191 4 H s - 27 1.286766 1 Li dyy 98 1.261528 6 Li s - 15 1.101971 1 Li px 17 1.091596 1 Li pz + 14 11.409684 1 Li s 131 -3.977982 7 Li s + 73 -3.950316 5 Li s 102 -3.151241 6 Li s + 32 2.132896 2 H s 52 2.140170 4 H s + 27 1.398493 1 Li dyy 10 -1.391418 1 Li s + 98 1.303580 6 Li s 15 1.186449 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.158499D-01 - MO Center= 1.2D-01, -8.6D-01, 1.2D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.147404D-01 + MO Center= 2.7D-01, -1.0D+00, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.664000 1 Li s 102 -7.753724 6 Li s - 10 -5.241729 1 Li s 94 4.772941 6 Li s - 98 4.123071 6 Li s 95 -3.416822 6 Li px - 97 -3.319742 6 Li pz 6 -3.057167 1 Li s - 7 -2.825511 1 Li px 9 -2.780039 1 Li pz + 14 9.264749 1 Li s 102 -9.181585 6 Li s + 10 -5.424833 1 Li s 94 5.152478 6 Li s + 98 4.428781 6 Li s 95 -3.848683 6 Li px + 97 -3.715382 6 Li pz 6 -3.385534 1 Li s + 7 -3.276779 1 Li px 9 -3.230007 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.216153D-01 - MO Center= 9.0D-02, 1.0D+00, 6.5D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.215431D-01 + MO Center= -1.7D-02, 1.2D+00, -1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.901986 6 Li s 73 -2.973822 5 Li s - 131 -2.221062 7 Li s 94 -1.898215 6 Li s - 95 1.772794 6 Li px 26 1.408072 1 Li dxz - 42 -1.285787 3 H s 65 1.256177 5 Li s - 7 1.245590 1 Li px 97 1.228688 6 Li pz + 102 3.691280 6 Li s 131 -2.889436 7 Li s + 73 -2.870534 5 Li s 14 1.681889 1 Li s + 65 1.594203 5 Li s 123 1.594196 7 Li s + 69 1.396157 5 Li s 127 1.397346 7 Li s + 42 -1.335336 3 H s 26 1.325172 1 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.216400D-01 - MO Center= 1.1D-01, -8.7D-01, 1.2D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.220636D-01 + MO Center= 1.2D-01, -9.0D-01, 8.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.519761 2 H s 52 -5.529336 4 H s - 131 4.667334 7 Li s 73 -4.237269 5 Li s - 33 3.667027 2 H s 53 -3.635309 4 H s - 97 -3.127476 6 Li pz 95 2.797021 6 Li px - 123 -2.477090 7 Li s 65 2.321244 5 Li s + 52 -5.436023 4 H s 32 5.403501 2 H s + 73 -4.658426 5 Li s 131 4.625946 7 Li s + 33 3.525645 2 H s 53 -3.534518 4 H s + 97 -2.938288 6 Li pz 95 2.858053 6 Li px + 65 2.413066 5 Li s 123 -2.344016 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.432041D-01 - MO Center= 1.1D-01, -3.2D-01, 1.1D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.428943D-01 + MO Center= 1.2D-01, -3.5D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.821707 6 Li s 14 -6.800826 1 Li s - 26 2.758026 1 Li dxz 98 -2.703805 6 Li s - 94 -2.653859 6 Li s 95 1.979836 6 Li px - 97 1.964442 6 Li pz 7 1.733912 1 Li px - 9 1.718562 1 Li pz 114 -1.586763 6 Li dxz + 102 8.504125 6 Li s 14 -6.026904 1 Li s + 26 2.798503 1 Li dxz 94 -2.569880 6 Li s + 98 -2.466710 6 Li s 95 1.905702 6 Li px + 97 1.900395 6 Li pz 7 1.658637 1 Li px + 9 1.639549 1 Li pz 69 1.550679 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.605788D-01 - MO Center= -8.3D-01, -5.7D-01, -8.3D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.606524D-01 + MO Center= -3.8D-01, 3.3D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.772507 5 Li s 131 -6.760370 7 Li s - 69 -2.785420 5 Li s 127 2.775892 7 Li s - 65 -2.585923 5 Li s 123 2.573494 7 Li s - 17 1.981096 1 Li pz 15 -1.947935 1 Li px - 28 -1.876335 1 Li dyz 25 1.852654 1 Li dxy + 14 7.071804 1 Li s 102 -5.591603 6 Li s + 65 -2.788875 5 Li s 123 -2.481997 7 Li s + 6 -1.832596 1 Li s 98 1.701046 6 Li s + 69 -1.378538 5 Li s 86 1.357003 5 Li dyy + 144 1.224212 7 Li dyy 88 1.150555 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 3.614462D-01 - MO Center= -5.0D-01, 3.1D-01, -4.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.613924D-01 + MO Center= -7.3D-01, -7.5D-02, -4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.028804 1 Li s 102 -6.133047 6 Li s - 123 -2.712049 7 Li s 65 -2.694334 5 Li s - 98 1.911865 6 Li s 6 -1.743348 1 Li s - 127 -1.366192 7 Li s 69 -1.349549 5 Li s - 144 1.336148 7 Li dyy 86 1.324952 5 Li dyy + 73 9.240182 5 Li s 131 -9.229996 7 Li s + 123 3.259041 7 Li s 65 -2.980073 5 Li s + 127 2.659644 7 Li s 69 -2.516536 5 Li s + 7 2.446351 1 Li px 15 -2.439851 1 Li px + 9 -2.391925 1 Li pz 17 2.391338 1 Li pz - Vector 83 Occ=0.000000D+00 E= 3.679531D-01 - MO Center= -2.6D-01, -4.1D-02, -2.7D-01, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.676755D-01 + MO Center= -5.9D-01, -5.5D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.346156 5 Li s 131 -7.358046 7 Li s - 65 -1.955599 5 Li s 123 1.949804 7 Li s - 17 1.425117 1 Li pz 15 -1.396820 1 Li px - 76 1.283706 5 Li pz 132 -1.276808 7 Li px - 9 -1.225251 1 Li pz 66 1.207086 5 Li px + 73 3.655331 5 Li s 131 -3.624075 7 Li s + 11 -1.008170 1 Li px 13 1.011528 1 Li pz + 130 0.895262 7 Li pz 70 -0.879250 5 Li px + 52 -0.859005 4 H s 32 0.849118 2 H s + 76 0.803002 5 Li pz 132 -0.800161 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.817895D-01 - MO Center= -1.1D-01, -1.0D+00, -1.0D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.820143D-01 + MO Center= -1.2D-01, -8.1D-01, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.996313 1 Li s 102 -3.579116 6 Li s - 94 -2.129698 6 Li s 32 1.889314 2 H s - 52 1.879314 4 H s 98 -1.663721 6 Li s - 73 -1.135630 5 Li s 131 -1.130577 7 Li s - 6 1.055469 1 Li s 115 0.885587 6 Li dyy + 14 5.884028 1 Li s 102 -3.562789 6 Li s + 94 -1.842981 6 Li s 32 1.824112 2 H s + 52 1.799631 4 H s 98 -1.498711 6 Li s + 131 -1.090422 7 Li s 73 -1.072229 5 Li s + 6 0.972358 1 Li s 124 -0.893777 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.880932D-01 - MO Center= 1.4D-01, -5.6D-01, 8.7D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.854342D-01 + MO Center= 1.5D-01, -6.3D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.994591 2 H s 53 -0.971099 4 H s - 66 -0.757846 5 Li px 126 0.748850 7 Li pz - 9 0.741607 1 Li pz 7 -0.737444 1 Li px - 28 0.649953 1 Li dyz 25 -0.639512 1 Li dxy - 87 -0.619748 5 Li dyz 142 0.613500 7 Li dxy + 33 0.840446 2 H s 53 -0.813649 4 H s + 66 -0.752624 5 Li px 126 0.744710 7 Li pz + 9 0.740372 1 Li pz 7 -0.708085 1 Li px + 28 0.700776 1 Li dyz 25 -0.688241 1 Li dxy + 87 -0.570534 5 Li dyz 142 0.567909 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.939432D-01 - MO Center= -6.9D-02, -8.9D-01, -3.2D-02, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.949416D-01 + MO Center= -3.2D-01, -1.0D+00, -2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.084998 1 Li s 102 -1.836599 6 Li s - 10 -1.390586 1 Li s 26 -1.333600 1 Li dxz - 98 1.209264 6 Li s 6 -1.165134 1 Li s - 94 1.074393 6 Li s 114 0.789092 6 Li dxz - 11 -0.765834 1 Li px 13 -0.758793 1 Li pz + 94 -2.000940 6 Li s 14 1.832349 1 Li s + 33 -1.439578 2 H s 53 -1.440298 4 H s + 131 -1.424650 7 Li s 73 -1.414263 5 Li s + 98 -1.324337 6 Li s 115 1.267350 6 Li dyy + 102 1.209940 6 Li s 69 1.096838 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.953791D-01 - MO Center= -7.0D-02, 1.1D-01, -3.6D-02, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.958767D-01 + MO Center= -1.1D-01, 1.8D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -0.849001 7 Li py 67 0.829336 5 Li py - 33 -0.694265 2 H s 53 0.645627 4 H s - 128 0.606964 7 Li px 97 -0.598857 6 Li pz - 127 0.592497 7 Li s 72 -0.586434 5 Li pz - 95 0.543866 6 Li px 69 -0.533844 5 Li s + 73 1.172087 5 Li s 131 -1.131278 7 Li s + 67 0.774392 5 Li py 69 -0.769873 5 Li s + 125 -0.764645 7 Li py 127 0.743786 7 Li s + 97 -0.661566 6 Li pz 95 0.655987 6 Li px + 63 -0.588527 5 Li py 121 0.583566 7 Li py - Vector 88 Occ=0.000000D+00 E= 4.007172D-01 - MO Center= -3.0D-01, -8.7D-01, -3.3D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.030951D-01 + MO Center= -1.6D-01, -7.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.121091 1 Li s 10 -4.733788 1 Li s - 6 -3.839341 1 Li s 73 -2.919188 5 Li s - 131 -2.923787 7 Li s 102 -2.801530 6 Li s - 69 2.424932 5 Li s 127 2.432720 7 Li s - 53 -2.385103 4 H s 33 -2.371236 2 H s + 14 9.034239 1 Li s 10 -4.762568 1 Li s + 6 -3.849029 1 Li s 102 -3.588186 6 Li s + 131 -2.532902 7 Li s 73 -2.485581 5 Li s + 7 -2.144885 1 Li px 9 -2.103153 1 Li pz + 127 2.059023 7 Li s 33 -2.044434 2 H s - Vector 89 Occ=0.000000D+00 E= 4.164580D-01 - MO Center= -5.0D-02, 6.9D-01, -6.1D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.168062D-01 + MO Center= -4.8D-02, 4.0D-01, -4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.655120 1 Li s 73 -4.365311 5 Li s - 131 -4.361554 7 Li s 98 -1.734967 6 Li s - 26 -1.498862 1 Li dxz 6 -1.490296 1 Li s - 7 -1.429251 1 Li px 112 1.408645 6 Li dxx - 117 1.412926 6 Li dzz 9 -1.394337 1 Li pz + 14 9.226607 1 Li s 73 -4.256404 5 Li s + 131 -4.247160 7 Li s 26 -1.954180 1 Li dxz + 6 -1.843055 1 Li s 98 -1.761150 6 Li s + 7 -1.739400 1 Li px 9 -1.716332 1 Li pz + 112 1.667910 6 Li dxx 117 1.660614 6 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.214425D-01 - MO Center= -1.3D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.194583D-01 + MO Center= -3.1D-01, -4.0D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.399255 2 H s 52 -2.360005 4 H s - 95 2.337793 6 Li px 97 -2.331894 6 Li pz - 66 -1.590124 5 Li px 126 1.586693 7 Li pz - 9 1.394983 1 Li pz 33 1.357819 2 H s - 53 -1.355619 4 H s 7 -1.347178 1 Li px + 9 -2.129191 1 Li pz 7 2.103327 1 Li px + 97 2.053390 6 Li pz 95 -2.024435 6 Li px + 32 -1.903909 2 H s 52 1.873661 4 H s + 126 -1.855535 7 Li pz 66 1.833497 5 Li px + 53 1.699541 4 H s 33 -1.671056 2 H s - Vector 91 Occ=0.000000D+00 E= 4.253080D-01 - MO Center= 7.7D-01, -1.4D+00, 7.7D-01, r^2= 7.9D+00 + Vector 91 Occ=0.000000D+00 E= 4.245141D-01 + MO Center= 7.2D-01, -1.3D+00, 7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.230511 6 Li s 52 -1.651292 4 H s - 32 -1.595036 2 H s 96 -1.564327 6 Li py - 97 -1.344615 6 Li pz 131 -1.308344 7 Li s - 73 -1.297370 5 Li s 95 -1.302891 6 Li px - 26 -1.133240 1 Li dxz 92 1.127378 6 Li py + 102 2.167724 6 Li s 96 -1.563260 6 Li py + 26 -1.484547 1 Li dxz 32 -1.471899 2 H s + 52 -1.444328 4 H s 95 -1.368713 6 Li px + 97 -1.340651 6 Li pz 6 -1.214487 1 Li s + 92 1.096007 6 Li py 114 1.029354 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.375753D-01 - MO Center= -2.7D-01, -2.0D-01, -2.4D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.345213D-01 + MO Center= -1.0D-01, -2.6D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.573102 1 Li px 9 -3.057792 1 Li pz - 14 2.562094 1 Li s 146 2.421194 7 Li dzz - 123 -2.209229 7 Li s 52 -2.092244 4 H s - 126 -2.006172 7 Li pz 28 -1.844391 1 Li dyz - 141 1.825521 7 Li dxx 83 -1.762248 5 Li dxx + 7 3.251772 1 Li px 9 -3.255045 1 Li pz + 52 -2.405803 4 H s 32 2.330692 2 H s + 146 1.911041 7 Li dzz 83 -1.847884 5 Li dxx + 123 -1.810053 7 Li s 65 1.785359 5 Li s + 28 -1.652321 1 Li dyz 25 1.617273 1 Li dxy - Vector 93 Occ=0.000000D+00 E= 4.377740D-01 - MO Center= -6.9D-01, -8.2D-01, -7.2D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.387185D-01 + MO Center= -6.3D-01, -8.1D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.653797 1 Li s 131 -3.940642 7 Li s - 73 -3.761825 5 Li s 8 -2.220301 1 Li py - 32 -2.136986 2 H s 26 2.087006 1 Li dxz - 9 1.920243 1 Li pz 83 1.784361 5 Li dxx - 66 -1.633270 5 Li px 102 -1.583261 6 Li s + 14 10.689030 1 Li s 131 -4.164377 7 Li s + 73 -4.138795 5 Li s 32 -2.237035 2 H s + 8 -2.204744 1 Li py 26 2.172731 1 Li dxz + 52 -2.174759 4 H s 102 -1.986844 6 Li s + 83 1.381705 5 Li dxx 15 1.309371 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.517225D-01 - MO Center= -5.8D-01, -1.1D+00, -5.7D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.524679D-01 + MO Center= -5.9D-01, -1.2D+00, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.863140 4 H s 32 2.819161 2 H s - 29 2.258867 1 Li dzz 24 2.235092 1 Li dxx - 95 2.017731 6 Li px 97 2.008510 6 Li pz - 112 -1.952192 6 Li dxx 117 -1.951697 6 Li dzz - 10 -1.740025 1 Li s 67 1.682660 5 Li py + 52 2.709310 4 H s 32 2.631516 2 H s + 29 2.299945 1 Li dzz 24 2.274941 1 Li dxx + 95 2.095301 6 Li px 97 2.076966 6 Li pz + 112 -1.942605 6 Li dxx 117 -1.934192 6 Li dzz + 14 1.921398 1 Li s 10 -1.860796 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.697009D-01 - MO Center= -2.6D-01, -8.7D-02, -2.6D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.682927D-01 + MO Center= -2.8D-01, -7.7D-02, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.171323 2 H s 52 3.178974 4 H s - 24 -2.947133 1 Li dxx 29 -2.933869 1 Li dzz - 6 2.752511 1 Li s 7 -2.412968 1 Li px - 9 -2.395486 1 Li pz 114 1.768568 6 Li dxz - 102 1.745768 6 Li s 27 -1.660800 1 Li dyy + 32 3.145016 2 H s 52 3.085757 4 H s + 24 -2.931738 1 Li dxx 29 -2.923031 1 Li dzz + 6 2.715268 1 Li s 7 -2.332763 1 Li px + 9 -2.319945 1 Li pz 114 1.723546 6 Li dxz + 27 -1.672192 1 Li dyy 102 1.536943 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.758205D-01 - MO Center= 2.3D-02, -4.4D-01, 2.8D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.722296D-01 + MO Center= 3.0D-02, -2.2D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.822388 2 H s 52 -4.800767 4 H s - 131 -2.416408 7 Li s 73 2.401610 5 Li s - 53 2.074411 4 H s 33 -2.050128 2 H s - 69 -1.469380 5 Li s 127 1.466958 7 Li s - 9 -1.281491 1 Li pz 7 1.268944 1 Li px + 32 4.583539 2 H s 52 -4.590738 4 H s + 73 2.591327 5 Li s 131 -2.587891 7 Li s + 53 2.167695 4 H s 33 -2.148824 2 H s + 69 -1.571686 5 Li s 127 1.577118 7 Li s + 7 1.112222 1 Li px 9 -1.064809 1 Li pz - Vector 97 Occ=0.000000D+00 E= 5.075081D-01 - MO Center= 2.2D-01, 8.8D-01, 2.2D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.065399D-01 + MO Center= 2.3D-01, 7.9D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.415992 7 Li s 73 2.380154 5 Li s - 7 1.664899 1 Li px 68 -1.599308 5 Li pz - 9 -1.591057 1 Li pz 124 1.595179 7 Li px - 53 -1.311630 4 H s 33 1.291806 2 H s - 126 -1.207186 7 Li pz 141 1.198642 7 Li dxx + 131 -2.460818 7 Li s 73 2.423117 5 Li s + 7 1.687439 1 Li px 68 -1.685939 5 Li pz + 124 1.668386 7 Li px 9 -1.638350 1 Li pz + 33 1.317856 2 H s 53 -1.288842 4 H s + 88 -1.238403 5 Li dzz 141 1.238156 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.129145D-01 + MO Center= 1.3D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.241174 1 Li s 102 -2.850153 6 Li s + 10 -2.350615 1 Li s 95 2.140406 6 Li px + 97 2.128266 6 Li pz 42 2.091539 3 H s + 112 -1.798803 6 Li dxx 117 -1.801901 6 Li dzz + 149 -1.776659 8 H s 32 1.725807 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.284217D-01 + MO Center= 1.0D-01, 9.5D-01, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.685012 6 Li s 14 -4.988051 1 Li s + 53 2.925554 4 H s 33 2.895086 2 H s + 98 -2.754321 6 Li s 149 2.129710 8 H s + 8 1.968652 1 Li py 43 1.880879 3 H s + 42 -1.763984 3 H s 150 -1.706050 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.638040D-01 + MO Center= -5.3D-02, 4.2D-01, -6.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.791067 1 Li s 102 -6.509149 6 Li s + 98 -3.978782 6 Li s 53 3.160600 4 H s + 33 3.138770 2 H s 42 2.699300 3 H s + 43 -2.708347 3 H s 150 2.638852 8 H s + 149 -2.428884 8 H s 10 2.408987 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.779928D-01 + MO Center= -6.4D-01, -1.2D+00, -6.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.425551 1 Li pz 7 2.362638 1 Li px + 33 1.892403 2 H s 53 -1.829718 4 H s + 123 1.776575 7 Li s 65 -1.748712 5 Li s + 28 -1.341671 1 Li dyz 25 1.325348 1 Li dxy + 73 -1.287040 5 Li s 32 -1.261640 2 H s + + Vector 102 Occ=0.000000D+00 E= 6.134402D-01 + MO Center= -4.5D-02, -5.5D-01, -4.6D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.539901 6 Li s 14 2.808997 1 Li s + 131 -2.603169 7 Li s 73 -2.575145 5 Li s + 6 2.547792 1 Li s 102 2.553482 6 Li s + 29 -2.178494 1 Li dzz 24 -2.162266 1 Li dxx + 8 -2.047512 1 Li py 112 -1.978586 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.469198D-01 + MO Center= 3.6D-01, -1.0D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.760838 4 H s 32 3.560914 2 H s + 65 1.235940 5 Li s 97 -1.141948 6 Li pz + 123 -1.114477 7 Li s 95 0.967381 6 Li px + 33 -0.840139 2 H s 53 0.819200 4 H s + 117 0.817480 6 Li dzz 112 -0.794355 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 7.512366D-01 + MO Center= 7.9D-02, -9.6D-01, 2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.064355 6 Li s 14 2.184836 1 Li s + 32 -2.021811 2 H s 10 1.825938 1 Li s + 52 -1.589543 4 H s 98 -1.359006 6 Li s + 95 -1.311698 6 Li px 102 -1.251089 6 Li s + 123 1.227075 7 Li s 9 -1.195636 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.807394D-01 + MO Center= -1.6D-01, -1.3D+00, -1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.566836 1 Li pz 7 2.532184 1 Li px + 32 1.816762 2 H s 52 -1.789205 4 H s + 29 -1.480484 1 Li dzz 24 1.464805 1 Li dxx + 25 1.042193 1 Li dxy 28 -1.045619 1 Li dyz + 69 0.983800 5 Li s 127 -0.988084 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.097969D-01 + MO Center= 1.7D-01, 1.0D+00, 1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.956625 1 Li s 52 1.272027 4 H s + 32 1.249831 2 H s 102 -1.167130 6 Li s + 7 -0.920413 1 Li px 9 -0.902931 1 Li pz + 94 0.774084 6 Li s 10 -0.729629 1 Li s + 6 -0.710296 1 Li s 98 0.705256 6 Li s + + Vector 107 Occ=0.000000D+00 E= 8.166824D-01 + MO Center= 2.2D-01, -1.4D-01, 2.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.036836 7 Li s 65 0.997955 5 Li s + 117 -0.707624 6 Li dzz 131 0.710385 7 Li s + 73 -0.691563 5 Li s 112 0.694037 6 Li dxx + 37 -0.627901 2 H px 59 0.613516 4 H pz + 69 0.603665 5 Li s 127 -0.593877 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.239517D-01 + MO Center= 1.6D-01, 9.4D-01, 1.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.030109 4 H s 32 1.997941 2 H s + 98 1.757412 6 Li s 65 -1.472524 5 Li s + 123 -1.428998 7 Li s 53 -1.183157 4 H s + 33 -1.163627 2 H s 10 -1.034953 1 Li s + 102 -0.901675 6 Li s 73 0.592451 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.321419D-01 + MO Center= 3.1D-01, 2.1D+00, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.073901 4 H s 32 -0.974639 2 H s + 49 0.753855 3 H pz 156 -0.745766 8 H pz + 47 -0.739703 3 H px 154 0.732985 8 H px + 65 -0.519285 5 Li s 7 -0.485599 1 Li px + 9 0.465733 1 Li pz 123 0.454716 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.441749D-01 + MO Center= 3.1D-01, 2.3D+00, 3.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.293487 6 Li s 98 1.129866 6 Li s + 10 -1.109902 1 Li s 155 1.100072 8 H py + 48 -1.060471 3 H py 102 -0.983121 6 Li s + 32 -0.910414 2 H s 52 -0.884548 4 H s + 95 -0.820948 6 Li px 97 -0.792223 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.896330D-01 + MO Center= 1.7D-01, -5.6D-01, 1.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.243783 6 Li s 33 1.135763 2 H s + 53 1.128194 4 H s 115 -1.133046 6 Li dyy + 65 -0.903024 5 Li s 123 -0.891184 7 Li s + 32 -0.866033 2 H s 52 -0.820651 4 H s + 37 -0.632527 2 H px 59 -0.632266 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.126459D+00 + MO Center= -5.8D-01, 2.0D-02, -5.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.048615 5 Li dxy 139 -1.052587 7 Li dyz + 65 0.661409 5 Li s 123 -0.658848 7 Li s + 79 0.646068 5 Li dxz 137 -0.630135 7 Li dxz + 84 -0.510973 5 Li dxy 145 0.513124 7 Li dyz + 33 0.439248 2 H s 53 -0.436337 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.128168D+00 + MO Center= -5.5D-01, 4.2D-02, -5.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.021143 1 Li s 78 -1.229572 5 Li dxy + 139 -1.227600 7 Li dyz 6 -1.026937 1 Li s + 10 1.025391 1 Li s 73 -0.923998 5 Li s + 131 -0.918387 7 Li s 94 -0.694597 6 Li s + 84 0.687553 5 Li dxy 145 0.687828 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.139963D+00 + MO Center= -4.6D-01, 2.0D-02, -5.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.911140 5 Li dxz 137 -0.891735 7 Li dxz + 77 0.525123 5 Li dxx 140 -0.505928 7 Li dzz + 85 -0.479121 5 Li dxz 143 0.466804 7 Li dxz + 33 0.428760 2 H s 80 -0.420383 5 Li dyy + 53 -0.417452 4 H s 138 0.404718 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.147492D+00 + MO Center= -4.1D-01, -2.2D-01, -2.7D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.068095 1 Li s 10 1.875479 1 Li s + 14 -1.065723 1 Li s 98 -1.052230 6 Li s + 137 -0.929087 7 Li dxz 79 -0.891153 5 Li dxz + 27 -0.651381 1 Li dyy 143 0.577515 7 Li dxz + 85 0.561518 5 Li dxz 7 0.514546 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.159511D+00 + MO Center= 2.7D-02, -7.3D-01, -1.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.892229 1 Li s 10 2.985972 1 Li s + 65 -1.712768 5 Li s 123 -1.665146 7 Li s + 27 -1.646786 1 Li dyy 98 -1.428447 6 Li s + 24 -1.382954 1 Li dxx 29 -1.378631 1 Li dzz + 69 -1.297202 5 Li s 127 -1.280470 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163218D+00 + MO Center= 3.3D-01, -7.9D-01, 3.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.949738 6 Li s 33 -1.721973 2 H s + 102 -1.669583 6 Li s 53 -1.652408 4 H s + 98 1.286528 6 Li s 115 -1.205713 6 Li dyy + 32 -0.891287 2 H s 52 -0.852639 4 H s + 10 0.844674 1 Li s 131 0.773477 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.163622D+00 + MO Center= -3.1D-01, -2.6D-01, -3.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.370634 4 H s 33 1.265563 2 H s + 9 -0.978882 1 Li pz 7 0.957611 1 Li px + 78 0.767993 5 Li dxy 139 -0.751140 7 Li dyz + 52 -0.739407 4 H s 84 -0.721919 5 Li dxy + 145 0.710948 7 Li dyz 79 -0.698694 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.171293D+00 + MO Center= 5.3D-01, -1.2D+00, 3.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.168191 6 Li s 65 1.917117 5 Li s + 98 1.882392 6 Li s 123 1.589248 7 Li s + 115 -1.228237 6 Li dyy 112 -1.052727 6 Li dxx + 53 -0.982486 4 H s 117 -0.980835 6 Li dzz + 107 0.924271 6 Li dxy 14 -0.902396 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.173608D+00 + MO Center= -2.0D-01, -4.8D-01, -9.7D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.145176 7 Li s 65 2.958503 5 Li s + 73 -1.796508 5 Li s 131 1.760062 7 Li s + 52 -1.308455 4 H s 32 1.270332 2 H s + 127 -1.183555 7 Li s 69 1.159686 5 Li s + 33 0.969775 2 H s 136 -0.907905 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.181894D+00 + MO Center= -1.2D-02, -3.9D-01, -1.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -0.759254 6 Li dxy 110 0.756308 6 Li dyz + 82 0.701079 5 Li dzz 135 -0.674816 7 Li dxx + 116 -0.663038 6 Li dyz 113 0.659553 6 Li dxy + 127 0.645097 7 Li s 69 -0.605408 5 Li s + 73 0.557505 5 Li s 131 -0.554530 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.183285D+00 + MO Center= 1.3D-01, -7.7D-01, 3.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.002940 6 Li s 6 -1.421837 1 Li s + 114 1.274693 6 Li dxz 108 -1.239132 6 Li dxz + 14 1.091868 1 Li s 115 -0.851264 6 Li dyy + 123 -0.827715 7 Li s 33 0.778257 2 H s + 53 0.745053 4 H s 65 -0.708628 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.195532D+00 + MO Center= -6.4D-01, -9.5D-01, -5.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.102067 6 Li s 98 -1.530367 6 Li s + 112 -1.275253 6 Li dxx 117 -1.266859 6 Li dzz + 33 1.139903 2 H s 53 1.078096 4 H s + 10 -1.028155 1 Li s 115 -0.884429 6 Li dyy + 14 0.816202 1 Li s 102 0.773076 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.196632D+00 + MO Center= 5.5D-01, -1.1D+00, 4.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.610955 7 Li s 65 1.592649 5 Li s + 107 -1.117973 6 Li dxy 110 1.104227 6 Li dyz + 52 0.871777 4 H s 53 0.866368 4 H s + 32 -0.852706 2 H s 33 -0.805308 2 H s + 86 -0.788903 5 Li dyy 144 0.775843 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.213529D+00 + MO Center= -4.8D-01, -8.9D-01, -4.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.992595 6 Li s 123 -2.595053 7 Li s + 65 -2.560782 5 Li s 98 1.870276 6 Li s + 6 -1.646635 1 Li s 102 -1.463841 6 Li s + 26 -1.335968 1 Li dxz 115 -1.186936 6 Li dyy + 69 -1.059319 5 Li s 127 -1.057296 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.250650D+00 + MO Center= -8.8D-01, -1.3D+00, -7.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.756237 1 Li s 19 -1.312517 1 Li dxy + 32 1.149686 2 H s 33 -1.040279 2 H s + 25 0.921015 1 Li dxy 65 -0.846563 5 Li s + 22 -0.747262 1 Li dyz 6 -0.604498 1 Li s + 7 0.570217 1 Li px 94 -0.567183 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.251578D+00 + MO Center= -8.0D-01, -1.3D+00, -9.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.530102 7 Li s 53 1.402338 4 H s + 52 -1.321952 4 H s 65 -1.302788 5 Li s + 22 1.153518 1 Li dyz 28 -1.061866 1 Li dyz + 131 -1.050069 7 Li s 73 0.992206 5 Li s + 33 -0.974572 2 H s 9 -0.853692 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.283614D+00 + MO Center= -7.9D-01, -1.1D+00, -7.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.517946 6 Li s 6 -1.694830 1 Li s + 10 -1.678122 1 Li s 20 1.545066 1 Li dxz + 112 -1.302275 6 Li dxx 117 -1.298813 6 Li dzz + 115 -1.281002 6 Li dyy 26 -1.140494 1 Li dxz + 69 0.991546 5 Li s 127 0.995148 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.324201D+00 + MO Center= 2.7D-01, 2.6D+00, 2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.238850 3 H s 148 -6.242873 8 H s + 47 2.724061 3 H px 49 2.717963 3 H pz + 154 2.713452 8 H px 156 2.707775 8 H pz + 65 -1.837991 5 Li s 123 -1.797951 7 Li s + 102 -1.618422 6 Li s 14 1.555745 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.330385D+00 + MO Center= -9.2D-01, -1.2D+00, -9.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.263322 7 Li s 65 2.219248 5 Li s + 28 1.461334 1 Li dyz 25 -1.440420 1 Li dxy + 9 1.330300 1 Li pz 7 -1.296675 1 Li px + 22 -1.179973 1 Li dyz 19 1.161360 1 Li dxy + 73 -0.813655 5 Li s 131 0.813414 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.378127D+00 + MO Center= 1.1D-01, -5.7D-01, 7.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 1.705843 8 H s 41 -1.654744 3 H s + 14 -1.529220 1 Li s 65 -1.521704 5 Li s + 123 -1.493161 7 Li s 102 1.051942 6 Li s + 98 0.925335 6 Li s 81 -0.915083 5 Li dyz + 136 -0.899122 7 Li dxy 6 0.774363 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.433035D+00 + MO Center= 2.6D-01, -1.0D+00, 2.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.422040 5 Li s 123 -4.392511 7 Li s + 83 -1.696737 5 Li dxx 146 1.693987 7 Li dzz + 86 -1.573463 5 Li dyy 144 1.564441 7 Li dyy + 88 -1.488397 5 Li dzz 141 1.479123 7 Li dxx + 80 -0.948646 5 Li dyy 82 -0.945012 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482668D+00 + MO Center= -3.8D-01, -5.6D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.178599 7 Li s 65 12.089527 5 Li s + 6 10.716900 1 Li s 94 9.319740 6 Li s + 141 -4.140737 7 Li dxx 88 -4.113292 5 Li dzz + 144 -4.065498 7 Li dyy 146 -4.059763 7 Li dzz + 83 -4.023608 5 Li dxx 86 -4.036773 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.503334D+00 + MO Center= -5.2D-01, 3.1D-02, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.229046 5 Li s 123 -15.156346 7 Li s + 88 -5.048812 5 Li dzz 141 5.022818 7 Li dxx + 86 -4.982203 5 Li dyy 83 -4.955573 5 Li dxx + 144 4.954617 7 Li dyy 146 4.933761 7 Li dzz + 61 -2.626265 5 Li s 77 -2.631350 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.539691D+00 + MO Center= 5.9D-01, -1.1D+00, 5.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.580634 6 Li s 65 -8.360473 5 Li s + 123 -8.356289 7 Li s 112 -6.983290 6 Li dxx + 117 -6.969870 6 Li dzz 115 -6.411383 6 Li dyy + 109 -3.564520 6 Li dyy 90 -3.440574 6 Li s + 106 -3.152770 6 Li dxx 111 -3.160946 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595085D+00 + MO Center= -7.7D-01, -1.2D+00, -7.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.619071 1 Li s 24 -7.393335 1 Li dxx + 29 -7.393646 1 Li dzz 27 -6.880671 1 Li dyy + 65 -6.296244 5 Li s 123 -6.323108 7 Li s + 94 -6.123818 6 Li s 2 -3.619163 1 Li s + 21 -3.622931 1 Li dyy 18 -3.408173 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239875D+00 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.853966 1 Li s 73 -1.798837 5 Li s + 131 -1.806477 7 Li s 148 1.782949 8 H s + 147 -1.200031 8 H s 149 -1.170729 8 H s + 41 1.155455 3 H s 42 -1.074701 3 H s + 40 -1.039765 3 H s 65 -0.771189 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.348406D+00 + MO Center= 3.3D-01, 3.0D+00, 3.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.220975 6 Li s 41 3.761386 3 H s + 148 -3.509147 8 H s 14 -3.110270 1 Li s + 42 -2.237572 3 H s 149 2.018282 8 H s + 43 1.765031 3 H s 150 -1.616323 8 H s + 40 -1.174530 3 H s 147 1.000757 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.367972D+00 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.914329 4 H s 32 2.877388 2 H s + 51 -1.988449 4 H s 31 -1.965482 2 H s + 53 -1.941089 4 H s 33 -1.927394 2 H s + 98 1.510871 6 Li s 50 1.165600 4 H s + 30 1.152135 2 H s 14 -0.892470 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.390317D+00 + MO Center= 1.8D-01, -1.3D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.100825 2 H s 52 -3.066533 4 H s + 31 -2.010092 2 H s 51 1.986227 4 H s + 33 -1.461474 2 H s 53 1.436544 4 H s + 30 1.173710 2 H s 50 -1.159870 4 H s + 97 -0.631031 6 Li pz 95 0.626807 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.219655D+00 + MO Center= 3.7D-01, 3.1D+00, 3.9D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.641482 1 Li s 148 0.597916 8 H s + 41 0.573719 3 H s 44 0.523027 3 H px + 46 0.521740 3 H pz 151 -0.519009 8 H px + 153 -0.518224 8 H pz 123 -0.439190 7 Li s + 65 -0.432249 5 Li s 47 -0.406459 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.529334D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.605392 8 H px 153 -0.606609 8 H pz + 44 0.578515 3 H px 46 -0.580120 3 H pz + 131 0.469043 7 Li s 73 -0.464122 5 Li s + 127 -0.457493 7 Li s 69 0.454084 5 Li s + 154 -0.301128 8 H px 156 0.301770 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.548035D+00 + MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.857644 8 H py 45 0.815569 3 H py + 102 0.547822 6 Li s 6 -0.540139 1 Li s + 98 -0.500974 6 Li s 155 -0.436007 8 H py + 123 0.423924 7 Li s 48 -0.415363 3 H py + 65 0.414920 5 Li s 27 0.368756 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.737023D+00 + MO Center= 1.8D-01, -1.2D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.034750 2 H s 52 -1.039430 4 H s + 35 -0.801553 2 H py 55 0.804846 4 H py + 38 0.542106 2 H py 58 -0.544433 4 H py + 56 0.366028 4 H pz 34 -0.356226 2 H px + 97 -0.347016 6 Li pz 95 0.338438 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.754820D+00 + MO Center= 1.6D-01, -1.2D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.854047 2 H s 52 0.849764 4 H s + 35 -0.804041 2 H py 55 -0.795886 4 H py + 94 -0.779180 6 Li s 38 0.551425 2 H py + 58 0.545907 4 H py 95 0.458906 6 Li px + 97 0.447705 6 Li pz 65 -0.410259 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818249D+00 + MO Center= -1.8D-01, -1.2D+00, 4.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.515932 1 Li s 14 -1.083712 1 Li s + 36 -0.970058 2 H pz 32 -0.825534 2 H s + 39 0.729537 2 H pz 65 0.722445 5 Li s + 54 -0.688401 4 H px 102 0.691505 6 Li s + 9 0.641743 1 Li pz 123 0.638530 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.819789D+00 + MO Center= 4.8D-01, -5.0D-01, -1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.934713 4 H px 52 0.849382 4 H s + 7 -0.739268 1 Li px 57 -0.702815 4 H px + 36 -0.657366 2 H pz 32 -0.621343 2 H s + 9 0.571088 1 Li pz 39 0.493823 2 H pz + 123 -0.375846 7 Li s 29 0.345179 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.824203D+00 + MO Center= 3.5D-01, 2.3D+00, 3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.590890 3 H px 46 -0.592028 3 H pz + 151 -0.571083 8 H px 153 0.572277 8 H pz + 52 0.528396 4 H s 32 -0.497466 2 H s + 47 -0.430816 3 H px 49 0.431675 3 H pz + 154 0.419860 8 H px 156 -0.420876 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.834667D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.925688 3 H py 152 -0.881685 8 H py + 48 -0.685704 3 H py 155 0.658375 8 H py + 98 0.639509 6 Li s 10 -0.478912 1 Li s + 65 0.397267 5 Li s 123 0.388742 7 Li s + 102 -0.366702 6 Li s 14 0.347984 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.961970D+00 + MO Center= 3.2D-01, -1.3D+00, 5.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.790439 6 Li s 56 0.859911 4 H pz + 34 0.759317 2 H px 59 -0.755532 4 H pz + 65 -0.735648 5 Li s 37 -0.665661 2 H px + 123 -0.623649 7 Li s 14 0.564859 1 Li s + 98 -0.504278 6 Li s 115 -0.467909 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.967105D+00 + MO Center= 1.6D-02, -1.3D+00, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.019355 7 Li s 65 -0.931509 5 Li s + 34 -0.891093 2 H px 37 0.798862 2 H px + 56 0.792713 4 H pz 59 -0.711284 4 H pz + 35 0.396184 2 H py 55 -0.364039 4 H py + 38 -0.351693 2 H py 95 0.326251 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.304500D+00 + MO Center= -1.8D-01, -5.8D-01, -2.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.738617 5 Li s 123 2.707782 7 Li s + 94 2.530004 6 Li s 6 -1.902646 1 Li s + 60 -0.889785 5 Li s 118 -0.879790 7 Li s + 89 -0.829364 6 Li s 88 -0.706798 5 Li dzz + 83 -0.697157 5 Li dxx 141 -0.699060 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.334385D+00 + MO Center= -5.4D-01, 6.2D-03, -5.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.413654 5 Li s 123 -3.424100 7 Li s + 60 -1.135115 5 Li s 118 1.137463 7 Li s + 73 1.001415 5 Li s 131 -1.001841 7 Li s + 88 -0.910458 5 Li dzz 141 0.913476 7 Li dxx + 86 -0.903699 5 Li dyy 144 0.906452 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.374835D+00 + MO Center= -3.6D-01, -9.1D-01, -3.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.801039 1 Li s 123 1.844372 7 Li s + 65 1.820339 5 Li s 94 -1.755064 6 Li s + 14 1.196322 1 Li s 1 -0.995925 1 Li s + 102 -0.882411 6 Li s 2 0.799257 1 Li s + 89 0.775821 6 Li s 27 -0.717261 1 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.403801D+00 + MO Center= 4.3D-02, -1.5D+00, 3.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.340252 1 Li s 94 3.002778 6 Li s + 89 -1.135502 6 Li s 1 -1.102547 1 Li s + 90 0.927270 6 Li s 24 -0.860432 1 Li dxx + 29 -0.859348 1 Li dzz 2 0.853354 1 Li s + 27 -0.856887 1 Li dyy 112 -0.800594 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.990522D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.683703 8 H s 41 1.671448 3 H s + 102 -1.314053 6 Li s 14 1.108036 1 Li s + 47 0.962104 3 H px 49 0.959967 3 H pz + 154 0.959291 8 H px 156 0.957356 8 H pz + 44 -0.832550 3 H px 46 -0.830720 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782587D+00 - MO Center= -2.5D+00, 5.0D-02, 1.5D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.783280D+00 + MO Center= 1.4D+00, 5.3D-02, -2.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586640 7 Li s 119 0.437156 7 Li s + 60 0.586760 5 Li s 61 0.437243 5 Li s + 65 0.078423 5 Li s 131 0.038516 7 Li s + 83 -0.033632 5 Li dxx 88 -0.033170 5 Li dzz + 86 -0.032846 5 Li dyy 73 -0.028934 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782532D+00 - MO Center= 1.5D+00, 6.9D-02, -2.5D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.783203D+00 + MO Center= -2.5D+00, 3.3D-02, 1.5D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586635 5 Li s 61 0.437186 5 Li s + 118 0.586758 7 Li s 119 0.437260 7 Li s + 123 0.078372 7 Li s 73 0.039854 5 Li s + 146 -0.033652 7 Li dzz 141 -0.033096 7 Li dxx + 144 -0.032794 7 Li dyy 131 -0.030754 7 Li s - Vector 3 Occ=1.000000D+00 E=-1.764350D+00 + Vector 3 Occ=1.000000D+00 E=-1.765712D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587128 6 Li s 90 0.435341 6 Li s + 89 0.587169 6 Li s 90 0.435383 6 Li s + 94 0.086318 6 Li s 112 -0.039892 6 Li dxx + 117 -0.039802 6 Li dzz 115 -0.035672 6 Li dyy + 98 0.027042 6 Li s 14 -0.025136 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.758733D+00 + Vector 4 Occ=1.000000D+00 E=-1.756989D+00 MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587180 1 Li s 2 0.433665 1 Li s + 1 0.587217 1 Li s 2 0.433631 1 Li s + 6 0.097425 1 Li s 10 0.046264 1 Li s + 24 -0.045976 1 Li dxx 29 -0.046016 1 Li dzz + 27 -0.042566 1 Li dyy 14 -0.041418 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.686232D-01 - MO Center= 3.4D-01, 3.1D+00, 3.6D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.685702D-01 + MO Center= 3.7D-01, 3.1D+00, 3.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246877 3 H s 148 0.244190 8 H s - 42 0.194493 3 H s 149 0.192664 8 H s - 40 0.182064 3 H s 147 0.181704 8 H s + 41 0.246938 3 H s 148 0.244337 8 H s + 42 0.194604 3 H s 149 0.191425 8 H s + 40 0.182288 3 H s 147 0.181909 8 H s + 14 -0.138644 1 Li s 73 0.076854 5 Li s + 131 0.077069 7 Li s 10 -0.054739 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.861040D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.856461D-01 + MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.282977 2 H s 52 0.282023 4 H s - 94 0.195683 6 Li s 6 0.188503 1 Li s - 31 0.167482 2 H s 51 0.166918 4 H s + 32 0.280273 2 H s 52 0.281468 4 H s + 94 0.199210 6 Li s 6 0.189509 1 Li s + 31 0.166895 2 H s 51 0.167505 4 H s + 65 0.129416 5 Li s 123 0.128728 7 Li s + 98 0.127982 6 Li s 33 -0.120441 2 H s - Vector 7 Occ=1.000000D+00 E=-2.582577D-01 - MO Center= 1.5D-01, -1.2D+00, 1.3D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.581853D-01 + MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.309304 2 H s 52 -0.310040 4 H s - 31 0.188582 2 H s 51 -0.189032 4 H s - 65 -0.159964 5 Li s 123 0.159465 7 Li s + 32 0.308371 2 H s 52 -0.307436 4 H s + 31 0.188997 2 H s 51 -0.188454 4 H s + 65 -0.160954 5 Li s 123 0.160888 7 Li s + 30 0.125185 2 H s 50 -0.124800 4 H s + 61 0.058838 5 Li s 119 -0.058793 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.591518D-01 - MO Center= -8.3D-01, 5.8D-01, -7.6D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.596017D-01 + MO Center= -7.9D-01, 5.5D-01, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.434381 7 Li s 65 0.429631 5 Li s - 127 0.401692 7 Li s 69 0.396364 5 Li s - 14 0.233603 1 Li s 102 -0.215086 6 Li s - 98 -0.188135 6 Li s 124 -0.166377 7 Li px - 68 -0.164601 5 Li pz + 65 0.442428 5 Li s 123 0.427136 7 Li s + 69 0.397067 5 Li s 127 0.382119 7 Li s + 14 0.255252 1 Li s 102 -0.225593 6 Li s + 98 -0.187611 6 Li s 68 -0.172154 5 Li pz + 124 -0.165655 7 Li px 10 0.120973 1 Li s - Vector 9 Occ=0.000000D+00 E=-1.560015D-01 - MO Center= -6.2D-01, 7.1D-01, -6.6D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.562030D-01 + MO Center= -8.1D-01, 6.8D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.436108 5 Li s 127 -0.432152 7 Li s - 65 0.428024 5 Li s 123 -0.423026 7 Li s - 73 0.379103 5 Li s 131 -0.379369 7 Li s - 68 -0.179335 5 Li pz 124 0.177140 7 Li px - 53 -0.165061 4 H s 33 0.163192 2 H s + 123 -0.437411 7 Li s 127 -0.428414 7 Li s + 65 0.422570 5 Li s 69 0.414702 5 Li s + 73 0.376797 5 Li s 131 -0.377840 7 Li s + 124 0.184854 7 Li px 68 -0.179273 5 Li pz + 33 0.168470 2 H s 53 -0.164754 4 H s - Vector 10 Occ=0.000000D+00 E=-1.423412D-01 - MO Center= 1.4D+00, -1.3D+00, 1.4D+00, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.421990D-01 + MO Center= 1.5D+00, -1.3D+00, 1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.683499 6 Li s 102 0.486742 6 Li s - 14 -0.258646 1 Li s 94 0.254641 6 Li s - 6 -0.244800 1 Li s 33 -0.173991 2 H s - 53 -0.173723 4 H s + 98 0.680901 6 Li s 102 0.461911 6 Li s + 94 0.266835 6 Li s 6 -0.235855 1 Li s + 14 -0.177654 1 Li s 53 -0.177126 4 H s + 33 -0.176185 2 H s 43 -0.139665 3 H s + 99 0.137942 6 Li px 101 0.134514 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.310619D-01 - MO Center= -5.8D-01, -2.4D+00, -5.8D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.303564D-01 + MO Center= -6.4D-01, -2.3D+00, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.883898 1 Li s 10 0.465321 1 Li s - 98 0.462206 6 Li s 33 -0.368901 2 H s - 53 -0.369173 4 H s 73 -0.303375 5 Li s - 131 -0.302518 7 Li s 6 0.243195 1 Li s - 12 -0.188840 1 Li py 102 -0.168320 6 Li s + 14 0.929207 1 Li s 10 0.469165 1 Li s + 98 0.434509 6 Li s 33 -0.362453 2 H s + 53 -0.364068 4 H s 73 -0.308863 5 Li s + 131 -0.309938 7 Li s 6 0.240267 1 Li s + 102 -0.205314 6 Li s 12 -0.194684 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.117803D-01 - MO Center= -2.4D-01, -7.2D-01, -2.4D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.120591D-01 + MO Center= -2.8D-01, -6.8D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.025278 1 Li s 102 -0.537737 6 Li s - 100 -0.284348 6 Li py 70 0.244363 5 Li px - 130 0.245195 7 Li pz 98 -0.209533 6 Li s - 73 -0.204714 5 Li s 131 -0.199340 7 Li s - 71 -0.192938 5 Li py 129 -0.193812 7 Li py + 14 1.081510 1 Li s 102 -0.509295 6 Li s + 100 -0.262048 6 Li py 70 0.255343 5 Li px + 130 0.253593 7 Li pz 73 -0.242136 5 Li s + 131 -0.236627 7 Li s 98 -0.199438 6 Li s + 71 -0.195753 5 Li py 129 -0.194079 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.074793D-01 - MO Center= -1.3D-01, -1.9D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.073540D-01 + MO Center= -1.5D-01, -1.8D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.048234 5 Li s 131 -1.047244 7 Li s - 33 0.510624 2 H s 53 -0.509155 4 H s - 128 -0.366532 7 Li px 72 0.363013 5 Li pz - 17 0.316447 1 Li pz 15 -0.311119 1 Li px - 69 0.293005 5 Li s 127 -0.293438 7 Li s + 73 1.171629 5 Li s 131 -1.175157 7 Li s + 33 0.502232 2 H s 53 -0.503060 4 H s + 17 0.363173 1 Li pz 15 -0.356388 1 Li px + 72 0.357622 5 Li pz 128 -0.357925 7 Li px + 69 0.284332 5 Li s 127 -0.284133 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.003600D-01 - MO Center= 5.9D-01, -1.5D-01, 5.6D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.992300D-02 + MO Center= 6.4D-01, -1.9D-01, 5.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.040488 6 Li s 14 -1.438194 1 Li s - 43 -0.992288 3 H s 150 0.916260 8 H s - 100 0.630832 6 Li py 10 0.414428 1 Li s - 104 0.355970 6 Li py 53 -0.331568 4 H s - 103 -0.330135 6 Li px 33 -0.325179 2 H s + 102 2.092612 6 Li s 14 -1.501555 1 Li s + 43 -0.994066 3 H s 150 0.912449 8 H s + 100 0.661263 6 Li py 10 0.360175 1 Li s + 104 0.343595 6 Li py 103 -0.335567 6 Li px + 105 -0.329461 6 Li pz 53 -0.296923 4 H s - Vector 15 Occ=0.000000D+00 E=-9.789041D-02 - MO Center= 5.2D-03, -1.1D+00, 1.3D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.782157D-02 + MO Center= -5.3D-02, -1.1D+00, -4.4D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.505615 2 H s 53 -0.501800 4 H s - 129 0.464805 7 Li py 71 -0.460916 5 Li py - 73 0.431071 5 Li s 131 -0.432979 7 Li s - 101 -0.367743 6 Li pz 99 0.363982 6 Li px - 130 -0.267329 7 Li pz 70 0.265743 5 Li px + 33 0.508179 2 H s 53 -0.498302 4 H s + 73 0.473532 5 Li s 131 -0.465428 7 Li s + 129 0.460284 7 Li py 71 -0.455317 5 Li py + 101 -0.364366 6 Li pz 99 0.362330 6 Li px + 130 -0.276391 7 Li pz 70 0.270771 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.899409D-02 - MO Center= -2.0D-01, -3.0D-02, -1.9D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.885461D-02 + MO Center= -2.2D-01, 4.8D-02, -2.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.366299 1 Li s 102 -1.350208 6 Li s - 71 -0.437806 5 Li py 129 -0.439761 7 Li py - 12 0.410686 1 Li py 150 -0.343393 8 H s - 103 0.327105 6 Li px 105 0.321530 6 Li pz - 100 0.318444 6 Li py 10 -0.307439 1 Li s + 102 -1.466243 6 Li s 14 1.422633 1 Li s + 12 0.456987 1 Li py 129 -0.418130 7 Li py + 71 -0.414679 5 Li py 103 0.349414 6 Li px + 105 0.343980 6 Li pz 150 -0.327672 8 H s + 98 0.316434 6 Li s 72 -0.303156 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.334756D-02 - MO Center= 4.4D-01, -9.9D-01, 4.4D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.343095D-02 + MO Center= 5.0D-01, -1.0D+00, 4.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.203821 7 Li s 53 1.055032 4 H s - 73 -1.038939 5 Li s 33 -1.010421 2 H s - 99 -0.809472 6 Li px 101 0.809834 6 Li pz - 130 -0.480871 7 Li pz 70 0.448452 5 Li px - 134 -0.437604 7 Li pz 76 -0.397494 5 Li pz + 73 1.231496 5 Li s 131 -1.129531 7 Li s + 53 -1.058024 4 H s 33 1.045828 2 H s + 99 0.833008 6 Li px 101 -0.832709 6 Li pz + 130 0.476749 7 Li pz 70 -0.463085 5 Li px + 76 0.411776 5 Li pz 134 0.413111 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.310507D-02 - MO Center= 5.0D-01, 2.4D+00, 4.3D-01, r^2= 2.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.304691D-02 + MO Center= 5.0D-01, 3.3D-01, 5.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.311647 1 Li s 102 -3.484352 6 Li s - 73 -3.294840 5 Li s 131 -3.192415 7 Li s - 150 -1.203992 8 H s 16 1.138684 1 Li py - 74 0.833037 5 Li px 134 0.801364 7 Li pz - 15 0.699567 1 Li px 17 0.692403 1 Li pz + 14 3.917190 1 Li s 102 -3.850212 6 Li s + 150 -1.688782 8 H s 43 1.205596 3 H s + 69 1.002124 5 Li s 127 0.996265 7 Li s + 16 0.835875 1 Li py 128 0.771622 7 Li px + 72 0.749839 5 Li pz 104 -0.742655 6 Li py - Vector 19 Occ=0.000000D+00 E=-7.265249D-02 - MO Center= 2.3D-01, -1.8D-01, 2.7D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.233370D-02 + MO Center= 1.5D-01, 1.7D+00, 1.8D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.395028 1 Li s 131 -3.336189 7 Li s - 73 -3.286638 5 Li s 102 2.248344 6 Li s - 43 -1.330612 3 H s 98 1.253418 6 Li s - 150 1.250768 8 H s 10 1.171699 1 Li s - 132 -0.771406 7 Li px 76 -0.759325 5 Li pz + 14 9.250963 1 Li s 73 -4.551411 5 Li s + 131 -4.550339 7 Li s 102 -1.287138 6 Li s + 10 1.213207 1 Li s 98 0.963174 6 Li s + 76 -0.820063 5 Li pz 132 -0.812432 7 Li px + 16 0.782889 1 Li py 134 0.769456 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.567501D-02 - MO Center= 4.2D-01, -8.4D-01, 4.0D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.529439D-02 + MO Center= 4.3D-01, -6.8D-01, 4.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.465880 6 Li s 73 -3.246606 5 Li s - 131 -3.244159 7 Li s 14 -2.453118 1 Li s - 43 -1.699727 3 H s 103 -1.339643 6 Li px - 150 1.343671 8 H s 105 -1.327984 6 Li pz - 98 1.141301 6 Li s 10 -1.071975 1 Li s + 102 9.833504 6 Li s 73 -3.556243 5 Li s + 131 -3.547123 7 Li s 14 -2.261468 1 Li s + 43 -1.780656 3 H s 150 1.431087 8 H s + 103 -1.405573 6 Li px 105 -1.399673 6 Li pz + 98 1.062932 6 Li s 10 -0.946481 1 Li s - Vector 21 Occ=0.000000D+00 E=-6.263724D-02 - MO Center= -9.1D-01, -2.7D+00, -9.1D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.217068D-02 + MO Center= -9.1D-01, -2.8D+00, -9.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.864655 6 Li s 14 -1.914383 1 Li s - 10 1.578420 1 Li s 98 -0.971541 6 Li s - 73 -0.953022 5 Li s 131 -0.898837 7 Li s - 15 -0.856644 1 Li px 33 0.852584 2 H s - 53 0.850658 4 H s 17 -0.822226 1 Li pz + 102 -2.865108 6 Li s 14 2.632067 1 Li s + 10 -1.708590 1 Li s 15 0.973739 1 Li px + 98 0.964764 6 Li s 17 0.931496 1 Li pz + 33 -0.903910 2 H s 53 -0.904963 4 H s + 100 0.642738 6 Li py 73 0.629914 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.118705D-02 - MO Center= 5.8D-01, 1.7D-01, 6.0D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.117635D-02 + MO Center= 4.9D-01, 1.5D-01, 5.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.787995 7 Li s 73 2.693902 5 Li s - 103 -1.376054 6 Li px 105 1.374844 6 Li pz - 132 -1.152866 7 Li px 76 1.133180 5 Li pz - 101 1.038825 6 Li pz 99 -1.023213 6 Li px - 17 -0.920325 1 Li pz 15 0.886356 1 Li px + 131 -3.005636 7 Li s 73 2.863568 5 Li s + 103 -1.334864 6 Li px 105 1.327343 6 Li pz + 132 -1.189993 7 Li px 76 1.161751 5 Li pz + 101 1.022783 6 Li pz 99 -1.003639 6 Li px + 17 -0.848354 1 Li pz 13 -0.809329 1 Li pz - Vector 23 Occ=0.000000D+00 E=-5.436870D-02 - MO Center= 2.2D+00, -4.5D-01, 2.2D+00, r^2= 3.8D+01 + Vector 23 Occ=0.000000D+00 E=-5.341025D-02 + MO Center= 2.2D+00, -4.1D-01, 2.1D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.743937 1 Li s 102 -8.636763 6 Li s - 73 -3.739508 5 Li s 131 -3.699387 7 Li s - 10 3.418842 1 Li s 103 2.139355 6 Li px - 105 2.103518 6 Li pz 15 1.976036 1 Li px - 17 1.943360 1 Li pz 98 -1.914532 6 Li s + 14 16.708561 1 Li s 102 -8.651780 6 Li s + 73 -3.702762 5 Li s 131 -3.669000 7 Li s + 10 3.626433 1 Li s 103 2.126394 6 Li px + 105 2.075843 6 Li pz 98 -1.980272 6 Li s + 15 1.835317 1 Li px 17 1.825611 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.250093D-02 - MO Center= -7.2D-01, 4.9D-01, -1.3D+00, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.234751D-02 + MO Center= -5.8D-01, 3.5D-01, -1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.277167 6 Li s 73 -3.072202 5 Li s - 131 -3.064762 7 Li s 98 2.138071 6 Li s - 43 -1.169665 3 H s 105 -1.044534 6 Li pz - 74 1.038446 5 Li px 134 1.041616 7 Li pz - 15 -1.012802 1 Li px 103 -1.016096 6 Li px + 102 6.786182 6 Li s 131 -2.786582 7 Li s + 73 -2.738005 5 Li s 98 2.386761 6 Li s + 43 -1.244983 3 H s 15 -1.187831 1 Li px + 105 -1.178397 6 Li pz 103 -1.148684 6 Li px + 17 -1.082754 1 Li pz 150 0.994169 8 H s - Vector 25 Occ=0.000000D+00 E=-5.228157D-02 - MO Center= -1.6D+00, 1.3D+00, -1.0D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.184922D-02 + MO Center= -1.8D+00, 1.3D+00, -1.0D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.936447 7 Li px 76 -0.848956 5 Li pz - 17 0.795923 1 Li pz 128 0.748995 7 Li px - 72 -0.719118 5 Li pz 15 -0.685331 1 Li px - 103 0.662544 6 Li px 127 0.597422 7 Li s - 53 0.594402 4 H s 13 0.561731 1 Li pz + 132 0.819960 7 Li px 17 0.795756 1 Li pz + 128 0.758923 7 Li px 72 -0.713471 5 Li pz + 76 -0.697973 5 Li pz 127 0.663177 7 Li s + 15 -0.658641 1 Li px 53 0.645409 4 H s + 69 -0.600493 5 Li s 33 -0.569434 2 H s - Vector 26 Occ=0.000000D+00 E=-4.759137D-02 - MO Center= -8.8D-01, -2.2D+00, -8.4D-01, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.693525D-02 + MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.694289 1 Li s 102 -4.600598 6 Li s - 15 1.703620 1 Li px 17 1.630603 1 Li pz - 73 -1.559297 5 Li s 131 -1.469073 7 Li s - 10 1.459411 1 Li s 16 1.083013 1 Li py - 33 -0.958253 2 H s 53 -0.949105 4 H s + 14 6.906631 1 Li s 102 -5.939557 6 Li s + 10 1.903107 1 Li s 15 1.642681 1 Li px + 17 1.576413 1 Li pz 33 -0.948077 2 H s + 53 -0.945227 4 H s 11 0.872013 1 Li px + 13 0.852623 1 Li pz 16 0.775051 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.667607D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.631694D-02 + MO Center= -1.2D+00, -2.0D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.858085 7 Li s 73 3.831591 5 Li s - 17 2.333572 1 Li pz 15 -2.246541 1 Li px - 76 0.564106 5 Li pz 132 -0.562372 7 Li px - 103 0.524877 6 Li px 105 -0.523396 6 Li pz - 127 -0.465902 7 Li s 69 0.448773 5 Li s + 131 -4.555708 7 Li s 73 4.528225 5 Li s + 17 2.631265 1 Li pz 15 -2.554666 1 Li px + 76 0.608548 5 Li pz 132 -0.603644 7 Li px + 127 -0.550044 7 Li s 69 0.533083 5 Li s + 103 0.523614 6 Li px 105 -0.521950 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.239557D-02 - MO Center= -2.1D-01, -1.0D+00, -2.2D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.112271D-02 + MO Center= 7.7D-02, -1.1D+00, 5.1D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.098444 6 Li s 131 -8.067840 7 Li s - 73 -8.011154 5 Li s 14 6.628044 1 Li s - 16 3.017943 1 Li py 104 2.275466 6 Li py - 10 -1.997772 1 Li s 103 -1.491180 6 Li px - 105 -1.451456 6 Li pz 76 -1.329706 5 Li pz + 102 7.539900 6 Li s 14 7.104707 1 Li s + 131 -7.110632 7 Li s 73 -6.926774 5 Li s + 16 2.971008 1 Li py 104 2.067517 6 Li py + 10 -2.021158 1 Li s 103 -1.213117 6 Li px + 105 -1.151093 6 Li pz 132 -1.120791 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.116509D-02 - MO Center= 4.7D-01, -1.6D+00, 4.5D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.030685D-02 + MO Center= 4.4D-01, -1.5D+00, 4.1D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.067851 5 Li s 131 -2.014444 7 Li s - 76 1.133269 5 Li pz 132 -1.108345 7 Li px - 75 0.940269 5 Li py 133 -0.944193 7 Li py - 105 0.914876 6 Li pz 103 -0.909875 6 Li px - 17 -0.854986 1 Li pz 74 -0.848521 5 Li px + 17 -1.287083 1 Li pz 15 1.271033 1 Li px + 75 1.128732 5 Li py 133 -1.100106 7 Li py + 76 1.016004 5 Li pz 132 -0.989755 7 Li px + 73 0.875342 5 Li s 105 0.871731 6 Li pz + 103 -0.843133 6 Li px 131 -0.763385 7 Li s - Vector 30 Occ=0.000000D+00 E=-3.950983D-02 - MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.846164D-02 + MO Center= -1.8D+00, -1.5D+00, -1.8D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.748956 1 Li s 73 -8.828074 5 Li s - 131 -8.784444 7 Li s 102 8.271851 6 Li s - 16 3.107179 1 Li py 76 -2.094193 5 Li pz - 132 -2.083591 7 Li px 15 1.458316 1 Li px - 98 1.454715 6 Li s 17 1.433946 1 Li pz + 14 12.322518 1 Li s 131 -9.753233 7 Li s + 73 -9.700874 5 Li s 102 7.632281 6 Li s + 16 3.511657 1 Li py 76 -2.224144 5 Li pz + 132 -2.213938 7 Li px 17 1.621074 1 Li pz + 15 1.599164 1 Li px 98 1.266197 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.404015D-02 - MO Center= -1.4D-01, -1.7D+00, -1.2D-01, r^2= 6.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.388578D-02 + MO Center= -1.5D-01, -1.7D+00, -1.4D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.235361 7 Li s 73 26.886927 5 Li s - 17 8.642033 1 Li pz 15 -8.499178 1 Li px - 133 4.277766 7 Li py 75 -4.253775 5 Li py - 134 4.019611 7 Li pz 74 -3.912029 5 Li px - 69 3.628898 5 Li s 127 -3.644978 7 Li s + 73 26.714332 5 Li s 131 -26.754662 7 Li s + 17 8.722790 1 Li pz 15 -8.601074 1 Li px + 75 -4.121209 5 Li py 133 4.107336 7 Li py + 134 3.911859 7 Li pz 69 3.837615 5 Li s + 74 -3.850114 5 Li px 127 -3.834518 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.396229D-02 - MO Center= 5.0D-01, -8.8D-01, 4.5D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.239312D-02 + MO Center= 5.6D-01, -9.3D-01, 5.5D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.262387 1 Li s 73 -21.434284 5 Li s - 131 -20.954835 7 Li s 102 10.910211 6 Li s - 76 -3.693463 5 Li pz 132 -3.604467 7 Li px - 74 3.324333 5 Li px 134 3.329742 7 Li pz - 75 3.159231 5 Li py 133 3.050234 7 Li py + 14 35.623388 1 Li s 73 -21.834035 5 Li s + 131 -21.736093 7 Li s 102 8.786239 6 Li s + 76 -3.825977 5 Li pz 132 -3.770021 7 Li px + 134 3.437396 7 Li pz 74 3.374825 5 Li px + 75 3.059738 5 Li py 16 3.032370 1 Li py - Vector 33 Occ=0.000000D+00 E=-2.810536D-02 - MO Center= -8.4D-01, -7.9D-01, -8.5D-01, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.766130D-02 + MO Center= -9.3D-01, -7.6D-01, -9.3D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.452371 1 Li s 102 -8.125239 6 Li s - 131 -4.463741 7 Li s 73 -4.411814 5 Li s - 16 4.228994 1 Li py 104 -3.120434 6 Li py - 74 2.844449 5 Li px 134 2.802369 7 Li pz - 132 1.769396 7 Li px 76 1.744020 5 Li pz + 14 19.465448 1 Li s 102 -8.975801 6 Li s + 131 -5.042988 7 Li s 73 -4.950703 5 Li s + 16 4.257631 1 Li py 104 -2.990456 6 Li py + 74 2.887063 5 Li px 134 2.844689 7 Li pz + 132 1.618170 7 Li px 76 1.603544 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.637800D-02 - MO Center= 6.0D-01, -7.5D-01, 5.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.552576D-02 + MO Center= 4.8D-01, -7.4D-01, 5.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.196472 6 Li pz 103 4.087564 6 Li px - 74 -3.397892 5 Li px 134 3.393489 7 Li pz - 15 -2.937527 1 Li px 17 2.931224 1 Li pz - 73 2.228441 5 Li s 131 -2.191656 7 Li s - 101 1.193586 6 Li pz 99 -1.178826 6 Li px + 105 -4.343324 6 Li pz 103 4.250813 6 Li px + 74 -3.027584 5 Li px 134 3.038793 7 Li pz + 15 -2.471672 1 Li px 17 2.479344 1 Li pz + 132 1.347261 7 Li px 76 -1.275539 5 Li pz + 101 1.043480 6 Li pz 99 -1.029573 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.492042D-02 - MO Center= 1.4D+00, -1.7D+00, 1.4D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.341736D-02 + MO Center= 1.5D+00, -1.7D+00, 1.4D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.184563 1 Li s 102 -44.592500 6 Li s - 103 8.286564 6 Li px 105 8.113720 6 Li pz - 15 7.689500 1 Li px 17 7.620402 1 Li pz - 10 -3.567398 1 Li s 73 -3.274324 5 Li s - 131 -3.217124 7 Li s 16 1.818255 1 Li py + 14 52.178819 1 Li s 102 -47.073389 6 Li s + 103 8.732435 6 Li px 105 8.531889 6 Li pz + 15 7.989787 1 Li px 17 7.864769 1 Li pz + 10 -3.075187 1 Li s 73 -2.674731 5 Li s + 131 -2.354877 7 Li s 98 1.769793 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.314975D-02 - MO Center= -1.4D+00, 1.0D+00, -1.4D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.202141D-02 + MO Center= -1.3D+00, 8.8D-01, -1.3D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.589943 5 Li s 131 -16.500216 7 Li s - 76 5.078807 5 Li pz 132 -5.044002 7 Li px - 105 3.090236 6 Li pz 103 -2.943982 6 Li px - 33 -2.401002 2 H s 53 2.366269 4 H s - 75 -2.197726 5 Li py 133 2.162445 7 Li py + 73 16.345018 5 Li s 131 -16.279542 7 Li s + 76 4.994134 5 Li pz 132 -4.953306 7 Li px + 105 2.705685 6 Li pz 103 -2.468839 6 Li px + 33 -2.395668 2 H s 53 2.338292 4 H s + 134 2.213355 7 Li pz 74 -2.137519 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.057316D-02 - MO Center= -1.2D+00, -3.1D-01, -1.2D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.949147D-02 + MO Center= -9.8D-01, -2.6D-01, -1.0D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.659750 1 Li s 102 -13.922661 6 Li s - 10 4.992101 1 Li s 15 4.327982 1 Li px - 17 4.263299 1 Li pz 69 -4.237526 5 Li s - 127 -4.239372 7 Li s 73 -3.255779 5 Li s - 131 -3.208045 7 Li s 12 2.620659 1 Li py + 14 21.526393 1 Li s 102 -13.144056 6 Li s + 10 6.039352 1 Li s 69 -4.397804 5 Li s + 127 -4.333654 7 Li s 17 4.269658 1 Li pz + 131 -4.231604 7 Li s 15 4.179451 1 Li px + 73 -3.913189 5 Li s 12 2.779509 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.950185D-02 - MO Center= -3.0D-01, 8.4D-01, -3.0D-01, r^2= 6.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.834175D-02 + MO Center= -3.5D-01, 1.0D+00, -2.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.108880 5 Li s 131 -20.108984 7 Li s - 17 8.769938 1 Li pz 15 -8.625822 1 Li px - 69 -4.407449 5 Li s 127 4.399990 7 Li s - 75 -3.935333 5 Li py 134 3.929591 7 Li pz - 74 -3.889935 5 Li px 133 3.908503 7 Li py + 131 -22.571579 7 Li s 73 22.401057 5 Li s + 17 9.671950 1 Li pz 15 -9.531106 1 Li px + 127 4.301703 7 Li s 75 -4.276703 5 Li py + 133 4.262479 7 Li py 69 -4.223411 5 Li s + 134 4.240289 7 Li pz 74 -4.139379 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.807727D-02 - MO Center= -1.6D-01, -2.8D-02, -1.4D-01, r^2= 6.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.713452D-02 + MO Center= -4.5D-01, 1.3D-01, -4.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.079896 1 Li s 131 -15.326082 7 Li s - 73 -15.179101 5 Li s 98 -5.888824 6 Li s - 16 4.655963 1 Li py 33 4.112862 2 H s - 53 4.121796 4 H s 102 3.718453 6 Li s - 134 2.999905 7 Li pz 74 2.940261 5 Li px + 14 27.807172 1 Li s 73 -14.434215 5 Li s + 131 -14.379249 7 Li s 98 -5.418772 6 Li s + 16 4.441934 1 Li py 33 4.137382 2 H s + 53 4.142866 4 H s 15 2.866237 1 Li px + 74 2.754107 5 Li px 134 2.758797 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.478864D-02 - MO Center= 3.0D-01, -9.7D-01, 2.9D-01, r^2= 4.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.422541D-02 + MO Center= 3.2D-01, -1.0D+00, 3.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.004236 1 Li s 102 -28.959535 6 Li s - 10 8.572689 1 Li s 131 -8.360198 7 Li s - 73 -8.282173 5 Li s 98 -6.258522 6 Li s - 103 4.445621 6 Li px 105 4.380029 6 Li pz - 16 4.347910 1 Li py 15 4.309789 1 Li px + 14 44.815548 1 Li s 102 -25.469544 6 Li s + 73 -9.993448 5 Li s 131 -9.942606 7 Li s + 10 8.091849 1 Li s 98 -6.465205 6 Li s + 16 5.101349 1 Li py 103 3.816684 6 Li px + 105 3.751485 6 Li pz 15 3.601555 1 Li px - Vector 41 Occ=0.000000D+00 E=-9.545769D-03 - MO Center= -7.0D-01, 1.8D-01, -6.9D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-9.968765D-03 + MO Center= -7.7D-01, 2.2D-01, -7.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.300021 6 Li s 14 -13.210706 1 Li s - 73 -8.541494 5 Li s 131 -8.445693 7 Li s - 98 5.199066 6 Li s 103 -4.378734 6 Li px - 105 -4.315556 6 Li pz 15 -3.347010 1 Li px - 17 -3.313261 1 Li pz 43 3.206916 3 H s + 102 30.643825 6 Li s 14 -12.723043 1 Li s + 73 -9.406542 5 Li s 131 -9.327332 7 Li s + 98 5.376110 6 Li s 103 -4.632202 6 Li px + 105 -4.573159 6 Li pz 15 -3.375272 1 Li px + 43 3.356237 3 H s 17 -3.325361 1 Li pz - Vector 42 Occ=0.000000D+00 E= 6.656718D-04 - MO Center= -3.9D-01, 5.2D-02, -3.8D-01, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 1.340240D-03 + MO Center= -3.6D-01, -1.9D-01, -3.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.512595 1 Li s 73 -11.314131 5 Li s - 131 -11.234383 7 Li s 10 6.517439 1 Li s - 69 -4.149379 5 Li s 127 -4.150407 7 Li s - 16 3.385521 1 Li py 134 2.217410 7 Li pz - 74 2.199610 5 Li px 11 2.103136 1 Li px + 14 22.151221 1 Li s 73 -10.913908 5 Li s + 131 -10.664703 7 Li s 10 6.749100 1 Li s + 69 -4.156781 5 Li s 127 -4.164457 7 Li s + 16 3.453173 1 Li py 98 -2.159749 6 Li s + 11 2.104217 1 Li px 13 2.098500 1 Li pz - Vector 43 Occ=0.000000D+00 E= 2.934903D-03 - MO Center= -6.6D-01, -1.8D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.553885D-03 + MO Center= -6.3D-01, -1.9D+00, -6.4D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.170950 7 Li s 73 12.054989 5 Li s - 17 5.271118 1 Li pz 15 -5.168877 1 Li px - 134 1.612972 7 Li pz 74 -1.570396 5 Li px - 33 -1.494599 2 H s 53 1.499095 4 H s - 75 -1.465831 5 Li py 133 1.465601 7 Li py + 131 -13.160362 7 Li s 73 12.707958 5 Li s + 17 5.816261 1 Li pz 15 -5.645021 1 Li px + 134 1.716295 7 Li pz 74 -1.606674 5 Li px + 133 1.605785 7 Li py 75 -1.583378 5 Li py + 53 1.521284 4 H s 33 -1.480870 2 H s - Vector 44 Occ=0.000000D+00 E= 5.705635D-03 - MO Center= -7.0D-01, 7.3D-01, -6.9D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 6.106692D-03 + MO Center= -6.8D-01, 7.2D-01, -6.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.720427 1 Li s 102 -9.641385 6 Li s - 73 -7.063238 5 Li s 131 -7.030275 7 Li s - 10 4.552547 1 Li s 69 -4.195630 5 Li s - 127 -4.205162 7 Li s 98 -3.498159 6 Li s - 15 3.469612 1 Li px 17 3.417974 1 Li pz + 14 25.259794 1 Li s 102 -9.371759 6 Li s + 131 -6.946897 7 Li s 73 -6.784705 5 Li s + 10 5.573092 1 Li s 69 -4.695186 5 Li s + 127 -4.681904 7 Li s 98 -4.077952 6 Li s + 15 3.236675 1 Li px 17 3.206871 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.884172D-03 - MO Center= -5.0D-01, -1.2D+00, -5.0D-01, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.676551D-03 + MO Center= -5.6D-01, -1.2D+00, -5.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.003727 5 Li s 131 -12.951596 7 Li s - 33 -5.069383 2 H s 53 5.058193 4 H s - 17 3.572243 1 Li pz 15 -3.510736 1 Li px - 75 -2.275807 5 Li py 133 2.258880 7 Li py - 134 1.516883 7 Li pz 74 -1.492835 5 Li px + 73 13.357977 5 Li s 131 -13.388367 7 Li s + 33 -4.840324 2 H s 53 4.819506 4 H s + 17 3.903960 1 Li pz 15 -3.806299 1 Li px + 75 -2.366653 5 Li py 133 2.365833 7 Li py + 134 1.530229 7 Li pz 74 -1.495033 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.274592D-03 - MO Center= 1.8D-02, -9.2D-02, 3.4D-03, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.607082D-03 + MO Center= 5.3D-03, -1.0D-01, -1.1D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.884093 1 Li s 73 -11.651522 5 Li s - 131 -11.380045 7 Li s 10 -4.949236 1 Li s - 69 3.072136 5 Li s 127 3.039785 7 Li s - 76 -2.708755 5 Li pz 132 -2.644951 7 Li px - 98 2.394211 6 Li s 102 2.179914 6 Li s + 14 24.979758 1 Li s 73 -12.963549 5 Li s + 131 -12.461283 7 Li s 10 -4.105172 1 Li s + 76 -2.961877 5 Li pz 132 -2.870505 7 Li px + 69 2.555777 5 Li s 127 2.509201 7 Li s + 15 2.399771 1 Li px 17 2.242049 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.346018D-02 - MO Center= -5.0D-01, 2.2D-01, -5.0D-01, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.395800D-02 + MO Center= -5.1D-01, 9.8D-02, -5.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.292105 7 Li s 73 11.044875 5 Li s - 127 2.456289 7 Li s 33 -2.417499 2 H s - 53 2.415810 4 H s 69 -2.406538 5 Li s - 132 -2.242346 7 Li px 76 2.215689 5 Li pz - 134 2.217047 7 Li pz 74 -2.154468 5 Li px + 131 -11.308214 7 Li s 73 10.898660 5 Li s + 53 2.684106 4 H s 33 -2.649043 2 H s + 127 2.338249 7 Li s 69 -2.300562 5 Li s + 132 -2.280237 7 Li px 76 2.221372 5 Li pz + 134 2.175420 7 Li pz 74 -2.098471 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.821282D-02 - MO Center= 4.6D-01, -1.3D+00, 4.5D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 1.871388D-02 + MO Center= 4.3D-01, -1.2D+00, 4.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.438734 6 Li s 73 -10.432194 5 Li s - 131 -10.473409 7 Li s 98 -8.798817 6 Li s - 103 -3.045870 6 Li px 105 -2.978695 6 Li pz - 33 2.820317 2 H s 53 2.804968 4 H s - 76 -2.662773 5 Li pz 132 -2.666747 7 Li px + 102 20.173760 6 Li s 131 -10.261997 7 Li s + 73 -10.119282 5 Li s 98 -9.001291 6 Li s + 103 -2.958562 6 Li px 105 -2.897526 6 Li pz + 33 2.841215 2 H s 53 2.802721 4 H s + 76 -2.597804 5 Li pz 132 -2.606561 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.310414D-02 - MO Center= -8.2D-01, -1.2D+00, -8.0D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.331992D-02 + MO Center= -8.1D-01, -1.1D+00, -8.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.392926 6 Li s 73 -9.050148 5 Li s - 131 -9.084445 7 Li s 98 -8.450451 6 Li s - 10 4.562134 1 Li s 14 3.946148 1 Li s - 103 -2.637150 6 Li px 105 -2.584668 6 Li pz - 33 2.357319 2 H s 53 2.332493 4 H s + 102 15.614906 6 Li s 98 -7.926044 6 Li s + 73 -7.845490 5 Li s 131 -7.541084 7 Li s + 10 4.612001 1 Li s 103 -2.841365 6 Li px + 105 -2.802614 6 Li pz 17 -2.270244 1 Li pz + 15 -2.204006 1 Li px 53 2.151276 4 H s - Vector 50 Occ=0.000000D+00 E= 2.657497D-02 - MO Center= -4.5D-01, -5.7D-01, -4.5D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.629057D-02 + MO Center= -5.8D-01, -4.9D-01, -5.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.344627 5 Li s 131 -27.416722 7 Li s - 17 7.571504 1 Li pz 15 -7.430042 1 Li px - 134 4.136038 7 Li pz 74 -4.051184 5 Li px - 75 -3.895597 5 Li py 133 3.866994 7 Li py - 76 3.395020 5 Li pz 69 -3.361865 5 Li s + 73 27.214355 5 Li s 131 -27.350183 7 Li s + 17 7.848571 1 Li pz 15 -7.765764 1 Li px + 134 4.135709 7 Li pz 74 -4.038143 5 Li px + 75 -3.792974 5 Li py 133 3.784513 7 Li py + 33 3.418210 2 H s 53 -3.405383 4 H s - Vector 51 Occ=0.000000D+00 E= 2.995787D-02 - MO Center= 1.4D-01, -4.9D-01, 1.4D-01, r^2= 3.5D+01 + Vector 51 Occ=0.000000D+00 E= 2.924784D-02 + MO Center= 1.3D-01, -5.1D-01, 1.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.564270 5 Li s 131 -7.521832 7 Li s - 105 2.907625 6 Li pz 69 -2.856736 5 Li s - 103 -2.869403 6 Li px 127 2.844438 7 Li s - 76 2.195455 5 Li pz 132 -2.203085 7 Li px - 101 -1.898304 6 Li pz 99 1.849500 6 Li px + 73 9.704290 5 Li s 131 -9.653225 7 Li s + 105 3.057953 6 Li pz 69 -3.034321 5 Li s + 103 -3.004740 6 Li px 127 3.016460 7 Li s + 76 2.487767 5 Li pz 132 -2.491918 7 Li px + 101 -1.872913 6 Li pz 99 1.815321 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.148640D-02 - MO Center= -1.7D-01, -1.3D+00, -1.7D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.140750D-02 + MO Center= -1.6D-01, -1.3D+00, -1.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.445278 1 Li s 102 -17.087449 6 Li s - 73 -10.351981 5 Li s 131 -10.248505 7 Li s - 33 4.443698 2 H s 53 4.446678 4 H s - 15 4.187651 1 Li px 17 4.109561 1 Li pz - 103 3.002160 6 Li px 105 2.956217 6 Li pz + 14 38.822190 1 Li s 102 -17.512879 6 Li s + 73 -10.336917 5 Li s 131 -10.290765 7 Li s + 33 4.614312 2 H s 53 4.593197 4 H s + 15 3.923205 1 Li px 17 3.870320 1 Li pz + 103 3.024381 6 Li px 105 2.977486 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.678835D-02 - MO Center= 1.4D-01, -4.9D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.633996D-02 + MO Center= 1.6D-01, -5.1D-01, 1.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.925440 6 Li s 69 -4.702095 5 Li s - 127 -4.704134 7 Li s 14 -2.723716 1 Li s - 100 2.726890 6 Li py 72 -2.306260 5 Li pz - 128 -2.294752 7 Li px 43 2.127287 3 H s - 73 1.835636 5 Li s 131 1.839564 7 Li s + 98 6.592421 6 Li s 69 -4.452521 5 Li s + 127 -4.463385 7 Li s 14 -3.011468 1 Li s + 100 2.732943 6 Li py 43 2.248967 3 H s + 72 -2.205399 5 Li pz 128 -2.201421 7 Li px + 131 2.026320 7 Li s 73 1.997694 5 Li s - Vector 54 Occ=0.000000D+00 E= 4.688244D-02 - MO Center= -9.6D-01, -1.4D+00, -9.5D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.722215D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.293264 1 Li s 10 -14.746706 1 Li s - 73 -12.351271 5 Li s 131 -12.332312 7 Li s - 102 -7.284378 6 Li s 98 5.393061 6 Li s - 16 3.833448 1 Li py 69 3.590003 5 Li s - 127 3.603228 7 Li s 15 3.299072 1 Li px + 14 36.960716 1 Li s 10 -15.149913 1 Li s + 73 -13.599903 5 Li s 131 -13.571206 7 Li s + 102 -8.378220 6 Li s 98 5.111928 6 Li s + 16 4.220099 1 Li py 69 3.682330 5 Li s + 127 3.690131 7 Li s 15 3.477185 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.901607D-02 - MO Center= -9.5D-01, -6.4D-01, -9.3D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.996825D-02 + MO Center= -8.8D-01, -6.7D-01, -8.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.523510 6 Li s 14 -6.891500 1 Li s - 98 -3.788611 6 Li s 127 3.449926 7 Li s - 69 3.418795 5 Li s 12 -2.807577 1 Li py - 10 -2.385212 1 Li s 15 -2.256564 1 Li px - 17 -2.206310 1 Li pz 103 -1.923929 6 Li px + 102 11.307475 6 Li s 14 -6.697247 1 Li s + 98 -3.858039 6 Li s 127 3.224970 7 Li s + 69 3.179300 5 Li s 12 -2.815832 1 Li py + 10 -2.483427 1 Li s 131 -2.356446 7 Li s + 15 -2.344402 1 Li px 17 -2.281057 1 Li pz - Vector 56 Occ=0.000000D+00 E= 6.786601D-02 - MO Center= 2.5D-01, -2.8D-01, 2.4D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.752333D-02 + MO Center= 2.0D-01, -2.1D-01, 1.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.307577 5 Li s 131 -9.300696 7 Li s - 33 -4.822098 2 H s 53 4.818866 4 H s - 69 -4.646971 5 Li s 127 4.630801 7 Li s - 17 2.392680 1 Li pz 15 -2.328593 1 Li px - 134 1.970538 7 Li pz 74 -1.938099 5 Li px + 131 -10.040485 7 Li s 73 9.987466 5 Li s + 69 -4.968150 5 Li s 127 4.939590 7 Li s + 33 -4.695659 2 H s 53 4.631090 4 H s + 17 2.821756 1 Li pz 15 -2.696486 1 Li px + 134 2.054806 7 Li pz 74 -2.011032 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.984729D-02 - MO Center= -3.0D-01, -1.1D-01, -2.8D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.082113D-02 + MO Center= -2.2D-01, 2.6D-01, -2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.426928 2 H s 53 7.413186 4 H s - 102 -5.008577 6 Li s 10 -4.459069 1 Li s - 98 -3.509124 6 Li s 14 3.252103 1 Li s - 43 -3.036062 3 H s 150 2.896045 8 H s - 42 1.478287 3 H s 12 -1.301730 1 Li py + 102 7.952314 6 Li s 33 -7.197863 2 H s + 53 -7.225038 4 H s 14 -5.839807 1 Li s + 98 3.981178 6 Li s 10 3.893561 1 Li s + 43 3.611224 3 H s 150 -3.488893 8 H s + 42 -1.735136 3 H s 149 1.514369 8 H s - Vector 58 Occ=0.000000D+00 E= 7.041658D-02 - MO Center= 8.4D-02, 1.3D+00, 8.7D-02, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 7.150536D-02 + MO Center= 2.6D-02, 9.2D-01, 1.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.175271 6 Li s 14 24.526557 1 Li s - 43 -4.617973 3 H s 150 4.391091 8 H s - 103 3.980559 6 Li px 105 3.922794 6 Li pz - 53 -3.135755 4 H s 33 -3.100132 2 H s - 15 3.011739 1 Li px 17 2.985627 1 Li pz + 102 -24.004773 6 Li s 14 23.324030 1 Li s + 43 -4.348312 3 H s 150 4.129676 8 H s + 53 -3.869979 4 H s 103 3.835622 6 Li px + 33 -3.777567 2 H s 105 3.770059 6 Li pz + 10 3.024691 1 Li s 15 2.723241 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.146947D-02 - MO Center= -7.0D-01, -1.3D+00, -7.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.343042D-02 + MO Center= -6.4D-01, -1.4D+00, -6.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.934306 5 Li s 127 -3.951718 7 Li s - 13 3.211916 1 Li pz 11 -3.189224 1 Li px - 73 -2.294049 5 Li s 131 2.297302 7 Li s - 17 -2.077022 1 Li pz 15 2.063410 1 Li px - 70 -1.677978 5 Li px 130 1.662680 7 Li pz + 69 3.705322 5 Li s 127 -3.675121 7 Li s + 13 3.294958 1 Li pz 11 -3.205364 1 Li px + 73 -2.116485 5 Li s 131 2.125057 7 Li s + 15 2.043923 1 Li px 17 -2.046370 1 Li pz + 130 1.600743 7 Li pz 70 -1.573930 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.717685D-02 - MO Center= 2.6D-01, -7.6D-01, 2.5D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.758620D-02 + MO Center= 2.2D-01, -7.6D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.547242 1 Li s 98 -7.279299 6 Li s - 10 5.305552 1 Li s 73 -4.223975 5 Li s - 131 -4.226020 7 Li s 33 4.140713 2 H s - 53 4.126782 4 H s 69 -3.380272 5 Li s - 127 -3.389611 7 Li s 99 2.183667 6 Li px + 14 11.317415 1 Li s 98 -7.180675 6 Li s + 10 5.810365 1 Li s 73 -4.675766 5 Li s + 131 -4.632841 7 Li s 33 3.661033 2 H s + 53 3.620505 4 H s 127 -3.458360 7 Li s + 69 -3.412318 5 Li s 99 2.142866 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.188232D-01 - MO Center= -2.2D-01, -4.2D-01, -2.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.204988D-01 + MO Center= -2.1D-01, -4.5D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.072647 6 Li s 14 1.992590 1 Li s - 131 -1.805105 7 Li s 73 -1.794604 5 Li s - 10 1.648925 1 Li s 102 1.568805 6 Li s - 94 0.877684 6 Li s 143 0.799947 7 Li dxz - 85 0.793945 5 Li dxz 99 0.797454 6 Li px + 98 2.236324 6 Li s 10 -1.857380 1 Li s + 14 -1.694251 1 Li s 73 1.616035 5 Li s + 131 1.603083 7 Li s 102 -1.481747 6 Li s + 99 -0.853147 6 Li px 101 -0.831995 6 Li pz + 94 -0.825748 6 Li s 85 -0.783352 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.220578D-01 - MO Center= -5.1D-01, -1.0D-01, -4.9D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.222834D-01 + MO Center= -5.6D-01, -1.0D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.984752 4 H s 33 0.979070 2 H s - 32 -0.757152 2 H s 52 0.759104 4 H s - 83 0.546472 5 Li dxx 146 -0.539173 7 Li dzz - 142 0.493172 7 Li dxy 87 -0.478871 5 Li dyz - 11 0.457865 1 Li px 13 -0.459771 1 Li pz + 53 -1.005968 4 H s 33 0.990941 2 H s + 52 0.768734 4 H s 32 -0.738583 2 H s + 83 0.556502 5 Li dxx 146 -0.557028 7 Li dzz + 13 -0.478214 1 Li pz 87 -0.478978 5 Li dyz + 142 0.479950 7 Li dxy 11 0.431227 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.281973D-01 - MO Center= -4.0D-01, -5.2D-01, -4.3D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.296189D-01 + MO Center= -4.5D-01, -5.3D-01, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.225485 1 Li s 98 -3.961930 6 Li s - 69 -2.768488 5 Li s 127 -2.769800 7 Li s - 14 2.345353 1 Li s 33 1.870256 2 H s - 53 1.848192 4 H s 12 1.323626 1 Li py - 11 1.268396 1 Li px 13 1.253416 1 Li pz + 10 6.425093 1 Li s 98 -4.034809 6 Li s + 69 -2.821642 5 Li s 127 -2.831792 7 Li s + 14 2.709888 1 Li s 33 1.857249 2 H s + 53 1.802302 4 H s 12 1.391330 1 Li py + 11 1.257087 1 Li px 13 1.236166 1 Li pz - Vector 64 Occ=0.000000D+00 E= 1.336855D-01 - MO Center= 2.6D-02, -7.4D-01, 1.8D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.318707D-01 + MO Center= 1.3D-03, -7.3D-01, -4.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.640722 2 H s 53 -3.633820 4 H s - 13 -0.984731 1 Li pz 11 0.962093 1 Li px - 52 0.663632 4 H s 32 -0.660089 2 H s - 116 0.563540 6 Li dyz 144 -0.561076 7 Li dyy - 86 0.556432 5 Li dyy 113 -0.553742 6 Li dxy + 33 3.669116 2 H s 53 -3.679906 4 H s + 13 -1.068443 1 Li pz 11 1.048063 1 Li px + 32 -0.753483 2 H s 52 0.755583 4 H s + 116 0.554987 6 Li dyz 144 -0.551479 7 Li dyy + 86 0.547098 5 Li dyy 113 -0.544404 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.637365D-01 - MO Center= -1.5D-01, -6.8D-01, -1.7D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.633154D-01 + MO Center= -1.8D-01, -6.5D-01, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.889392 1 Li s 102 2.395211 6 Li s - 53 2.146283 4 H s 33 2.039401 2 H s - 131 -1.943340 7 Li s 73 -1.811309 5 Li s - 69 -1.706187 5 Li s 127 -1.687959 7 Li s - 98 -1.615249 6 Li s 14 1.508888 1 Li s + 10 4.343592 1 Li s 102 2.193349 6 Li s + 53 2.064397 4 H s 131 -2.019776 7 Li s + 33 1.871842 2 H s 98 -1.858417 6 Li s + 14 1.792096 1 Li s 73 -1.787450 5 Li s + 69 -1.773606 5 Li s 127 -1.748950 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.652952D-01 - MO Center= -4.4D-01, -2.8D-01, -4.0D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.647190D-01 + MO Center= -4.9D-01, -2.7D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.610834 5 Li s 33 2.491351 2 H s - 131 2.501179 7 Li s 53 -2.379062 4 H s - 17 -0.947213 1 Li pz 15 0.932435 1 Li px - 85 0.787804 5 Li dxz 143 -0.772671 7 Li dxz - 144 -0.723775 7 Li dyy 86 0.695575 5 Li dyy + 73 2.678798 5 Li s 131 -2.519198 7 Li s + 33 -2.282228 2 H s 53 2.128872 4 H s + 17 1.017790 1 Li pz 15 -0.997616 1 Li px + 85 -0.821464 5 Li dxz 143 0.801903 7 Li dxz + 144 0.699833 7 Li dyy 86 -0.655998 5 Li dyy - Vector 67 Occ=0.000000D+00 E= 1.696189D-01 - MO Center= -1.2D-01, -5.6D-01, -1.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.690005D-01 + MO Center= -1.1D-01, -5.9D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.837120 5 Li dxy 145 -0.826843 7 Li dyz - 116 0.692596 6 Li dyz 32 -0.688013 2 H s - 52 0.690203 4 H s 113 -0.683917 6 Li dxy - 142 -0.636982 7 Li dxy 87 0.627244 5 Li dyz - 143 -0.609958 7 Li dxz 53 0.604155 4 H s + 84 0.816541 5 Li dxy 145 -0.819839 7 Li dyz + 116 0.730049 6 Li dyz 113 -0.715635 6 Li dxy + 52 0.704509 4 H s 32 -0.699092 2 H s + 142 -0.692902 7 Li dxy 87 0.684181 5 Li dyz + 143 -0.555819 7 Li dxz 33 -0.547659 2 H s - Vector 68 Occ=0.000000D+00 E= 2.013541D-01 - MO Center= -1.2D-01, -5.3D-01, -1.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.014891D-01 + MO Center= -1.1D-01, -5.2D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.442424 1 Li s 14 1.919545 1 Li s - 131 -1.269328 7 Li s 73 -1.255411 5 Li s - 98 -1.169751 6 Li s 87 -0.928998 5 Li dyz - 142 -0.933553 7 Li dxy 11 0.753656 1 Li px - 13 0.744191 1 Li pz 99 0.607885 6 Li px + 10 2.707042 1 Li s 14 1.564678 1 Li s + 131 -1.428007 7 Li s 73 -1.396780 5 Li s + 98 -1.292642 6 Li s 102 1.097704 6 Li s + 87 -1.010637 5 Li dyz 142 -1.006259 7 Li dxy + 11 0.770709 1 Li px 13 0.762468 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.040967D-01 - MO Center= -3.1D-01, -8.6D-01, -3.2D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.053295D-01 + MO Center= -3.8D-01, -8.9D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.638709 2 H s 53 -2.618131 4 H s - 73 -1.129534 5 Li s 131 1.117309 7 Li s - 84 -1.033859 5 Li dxy 145 1.037206 7 Li dyz - 9 -1.023619 1 Li pz 7 1.001693 1 Li px - 17 -0.833633 1 Li pz 15 0.822066 1 Li px + 33 2.638504 2 H s 53 -2.564089 4 H s + 73 -1.315480 5 Li s 131 1.244499 7 Li s + 9 -1.120129 1 Li pz 7 1.100905 1 Li px + 84 -1.074776 5 Li dxy 145 1.073340 7 Li dyz + 17 -0.928274 1 Li pz 15 0.908416 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.101809D-01 - MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.090982D-01 + MO Center= 1.1D-01, -1.2D+00, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.457597 1 Li s 53 2.686873 4 H s - 33 2.671689 2 H s 14 2.522496 1 Li s - 69 -2.409156 5 Li s 127 -2.414467 7 Li s - 98 -1.849581 6 Li s 131 -1.610827 7 Li s - 73 -1.601646 5 Li s 114 1.425612 6 Li dxz + 10 3.328585 1 Li s 14 2.795328 1 Li s + 53 2.682528 4 H s 33 2.559347 2 H s + 127 -2.401656 7 Li s 69 -2.372966 5 Li s + 98 -1.846639 6 Li s 131 -1.649285 7 Li s + 73 -1.574327 5 Li s 114 1.450160 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.236971D-01 - MO Center= -6.5D-02, -1.0D+00, -7.3D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.235819D-01 + MO Center= -5.5D-02, -1.0D+00, -6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.320223 6 Li s 102 -3.768314 6 Li s - 10 2.389214 1 Li s 69 -2.329214 5 Li s - 127 -2.319230 7 Li s 73 1.475440 5 Li s - 131 1.463675 7 Li s 33 -1.093476 2 H s - 53 -1.069589 4 H s 72 -1.031853 5 Li pz + 98 4.413191 6 Li s 102 -3.387625 6 Li s + 10 2.580453 1 Li s 69 -2.431285 5 Li s + 127 -2.429337 7 Li s 73 1.253551 5 Li s + 131 1.255202 7 Li s 33 -1.098409 2 H s + 53 -1.094754 4 H s 72 -1.097083 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.366019D-01 - MO Center= -8.9D-01, -1.4D+00, -8.9D-01, r^2= 9.7D+00 + Vector 72 Occ=0.000000D+00 E= 2.403864D-01 + MO Center= -8.1D-01, -1.4D+00, -8.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.790447 2 H s 52 -1.794413 4 H s - 33 1.743785 2 H s 53 -1.746692 4 H s - 131 1.409243 7 Li s 73 -1.397100 5 Li s - 24 1.340075 1 Li dxx 29 -1.335567 1 Li dzz - 127 -0.930848 7 Li s 69 0.899707 5 Li s + 32 1.890816 2 H s 52 -1.856316 4 H s + 33 1.610819 2 H s 53 -1.524948 4 H s + 73 -1.470068 5 Li s 131 1.448888 7 Li s + 24 1.379719 1 Li dxx 29 -1.376665 1 Li dzz + 127 -1.062145 7 Li s 69 1.042060 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.427121D-01 - MO Center= 2.4D-02, -1.1D+00, 1.6D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.441790D-01 + MO Center= -3.9D-02, -1.2D+00, -4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.755020 1 Li s 98 -5.493397 6 Li s - 33 4.221655 2 H s 53 4.205403 4 H s - 73 -2.147542 5 Li s 131 -2.147248 7 Li s - 102 -2.036203 6 Li s 32 1.576684 2 H s - 52 1.567452 4 H s 10 -1.557974 1 Li s + 14 7.080951 1 Li s 98 -5.281484 6 Li s + 53 3.935969 4 H s 33 3.908268 2 H s + 102 -2.681071 6 Li s 131 -2.042477 7 Li s + 73 -1.981954 5 Li s 6 -1.641991 1 Li s + 114 1.439392 6 Li dxz 52 1.398089 4 H s - Vector 74 Occ=0.000000D+00 E= 2.587100D-01 - MO Center= 2.2D-01, -7.4D-01, 2.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.565969D-01 + MO Center= 1.2D-01, -7.0D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.703614 5 Li s 127 -2.714494 7 Li s - 131 1.986472 7 Li s 73 -1.971768 5 Li s - 33 1.867447 2 H s 53 -1.875175 4 H s - 87 -1.241123 5 Li dyz 142 1.235301 7 Li dxy - 116 1.118944 6 Li dyz 32 1.104772 2 H s + 127 -2.539130 7 Li s 69 2.525826 5 Li s + 73 -1.781381 5 Li s 131 1.776650 7 Li s + 33 1.746894 2 H s 53 -1.717284 4 H s + 87 -1.128526 5 Li dyz 142 1.128199 7 Li dxy + 116 1.083120 6 Li dyz 113 -1.067098 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.759073D-01 - MO Center= -3.8D-01, -9.6D-01, -3.8D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.780493D-01 + MO Center= -2.0D-01, -1.0D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.941134 1 Li s 10 -4.076826 1 Li s - 32 3.270125 2 H s 52 3.261858 4 H s - 73 -3.222515 5 Li s 131 -3.213987 7 Li s - 33 2.502351 2 H s 53 2.500216 4 H s - 94 -1.766474 6 Li s 98 1.480044 6 Li s + 14 5.732991 1 Li s 10 -4.506488 1 Li s + 52 3.646855 4 H s 32 3.619960 2 H s + 131 -3.025349 7 Li s 53 2.968786 4 H s + 73 -2.966911 5 Li s 33 2.946092 2 H s + 94 -2.254827 6 Li s 65 -1.455987 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.817195D-01 - MO Center= -3.5D-01, -6.9D-01, -3.5D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.830421D-01 + MO Center= -4.8D-01, -6.7D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.675086 1 Li s 102 -5.340680 6 Li s - 33 -2.769025 2 H s 53 -2.758717 4 H s - 10 2.679630 1 Li s 94 2.004865 6 Li s - 131 -1.918192 7 Li s 73 -1.894554 5 Li s - 32 -1.706231 2 H s 65 1.699616 5 Li s + 14 10.914141 1 Li s 102 -5.999589 6 Li s + 73 -2.635683 5 Li s 131 -2.626031 7 Li s + 33 -2.317790 2 H s 53 -2.326867 4 H s + 94 1.774423 6 Li s 10 1.738629 1 Li s + 65 1.432463 5 Li s 123 1.423644 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.081059D-01 - MO Center= -8.7D-02, -3.3D-01, 3.4D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.071970D-01 + MO Center= 1.6D-01, -2.8D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.661572 6 Li s 14 -6.037064 1 Li s - 10 5.308022 1 Li s 94 -4.046367 6 Li s - 95 3.745872 6 Li px 98 -3.426827 6 Li s - 9 2.754811 1 Li pz 7 2.724852 1 Li px - 32 2.592166 2 H s 6 2.449503 1 Li s + 102 8.057439 6 Li s 14 -6.233840 1 Li s + 10 5.836074 1 Li s 94 -4.242774 6 Li s + 98 -3.700061 6 Li s 95 3.391479 6 Li px + 97 3.188277 6 Li pz 7 3.026191 1 Li px + 9 2.997900 1 Li pz 6 2.720736 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.081238D-01 - MO Center= 1.5D-01, -6.3D-01, -2.8D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.087415D-01 + MO Center= -7.5D-02, -6.8D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.777345 7 Li s 73 6.438687 5 Li s - 52 5.284675 4 H s 32 -4.619164 2 H s - 97 3.383453 6 Li pz 53 3.162454 4 H s - 33 -3.110967 2 H s 65 -2.971595 5 Li s - 123 2.293669 7 Li s 67 2.187166 5 Li py + 131 -7.211007 7 Li s 73 7.169141 5 Li s + 52 4.987784 4 H s 32 -4.961166 2 H s + 33 -3.160033 2 H s 53 3.130413 4 H s + 65 -2.764302 5 Li s 97 2.691991 6 Li pz + 123 2.696332 7 Li s 95 -2.531965 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.166162D-01 + Vector 79 Occ=0.000000D+00 E= 3.179846D-01 MO Center= -2.0D-01, 1.1D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.099342 1 Li s 14 -2.508258 1 Li s - 65 -2.202634 5 Li s 123 -2.178417 7 Li s - 69 -2.119084 5 Li s 127 -2.115456 7 Li s - 98 -1.890786 6 Li s 73 1.849949 5 Li s - 131 1.799542 7 Li s 6 1.288678 1 Li s + 10 4.203951 1 Li s 14 -2.845689 1 Li s + 65 -2.241507 5 Li s 123 -2.211377 7 Li s + 69 -2.077509 5 Li s 127 -2.064565 7 Li s + 73 1.914227 5 Li s 98 -1.907417 6 Li s + 131 1.841534 7 Li s 6 1.463266 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.353337D-01 - MO Center= -1.0D-01, -5.6D-01, -9.1D-02, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.337625D-01 + MO Center= -1.5D-01, -4.1D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.031666 6 Li s 14 12.199018 1 Li s - 98 3.467126 6 Li s 94 3.034640 6 Li s - 26 -2.664097 1 Li dxz 95 -2.569367 6 Li px - 97 -2.528316 6 Li pz 7 -2.255591 1 Li px - 9 -2.221317 1 Li pz 123 -1.990695 7 Li s + 102 -12.461732 6 Li s 14 11.881840 1 Li s + 98 3.225278 6 Li s 94 2.924530 6 Li s + 26 -2.649096 1 Li dxz 95 -2.470243 6 Li px + 97 -2.442262 6 Li pz 7 -2.191895 1 Li px + 123 -2.159766 7 Li s 9 -2.138969 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.449306D-01 - MO Center= -4.3D-01, -1.4D-01, -4.4D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.451381D-01 + MO Center= -1.1D+00, -2.1D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.891429 1 Li s 131 -1.791953 7 Li s - 6 -1.743855 1 Li s 73 -1.744668 5 Li s - 10 -1.273953 1 Li s 26 1.211993 1 Li dxz - 32 -0.974973 2 H s 52 -0.968590 4 H s - 102 -0.894885 6 Li s 33 -0.852401 2 H s + 73 5.882194 5 Li s 14 -4.960465 1 Li s + 131 -1.940645 7 Li s 6 1.769466 1 Li s + 10 1.637548 1 Li s 32 1.598364 2 H s + 123 1.386799 7 Li s 15 -1.374038 1 Li px + 144 -1.231283 7 Li dyy 26 -1.196297 1 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.468370D-01 - MO Center= -4.6D-01, -8.1D-02, -4.5D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.452240D-01 + MO Center= 3.0D-01, -2.0D-02, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.531571 5 Li s 131 -9.520572 7 Li s - 65 -2.536678 5 Li s 123 2.538796 7 Li s - 17 2.470621 1 Li pz 15 -2.429722 1 Li px - 69 -2.229668 5 Li s 127 2.224230 7 Li s - 9 -2.158452 1 Li pz 7 2.117262 1 Li px + 131 9.682019 7 Li s 73 -7.902037 5 Li s + 17 -2.427506 1 Li pz 65 2.401918 5 Li s + 14 -2.267112 1 Li s 9 2.213315 1 Li pz + 52 2.214964 4 H s 7 -2.126593 1 Li px + 123 -2.073193 7 Li s 15 2.044882 1 Li px - Vector 83 Occ=0.000000D+00 E= 3.599328D-01 - MO Center= -6.1D-01, -7.2D-01, -6.1D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.622507D-01 + MO Center= -7.4D-01, -8.3D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.124011 7 Li s 73 2.101180 5 Li s - 32 1.511247 2 H s 52 -1.510779 4 H s - 69 1.345855 5 Li s 127 -1.339135 7 Li s - 33 1.167493 2 H s 53 -1.166951 4 H s - 97 -1.082727 6 Li pz 95 1.057865 6 Li px + 127 -1.639387 7 Li s 69 1.611660 5 Li s + 28 1.167186 1 Li dyz 13 1.147862 1 Li pz + 11 -1.134729 1 Li px 25 -1.139941 1 Li dxy + 32 1.124158 2 H s 52 -1.105484 4 H s + 33 0.881143 2 H s 53 -0.881589 4 H s - Vector 84 Occ=0.000000D+00 E= 3.654338D-01 - MO Center= -4.3D-01, 2.0D-01, -4.3D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.649058D-01 + MO Center= -4.8D-01, 1.7D-01, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.030247 7 Li s 73 1.002079 5 Li s - 63 0.754968 5 Li py 121 -0.757784 7 Li py - 68 -0.750709 5 Li pz 129 -0.753067 7 Li py - 71 0.749209 5 Li py 124 0.744155 7 Li px - 67 -0.671076 5 Li py 125 0.674036 7 Li py + 63 0.766787 5 Li py 121 -0.768359 7 Li py + 129 -0.719315 7 Li py 71 0.715438 5 Li py + 131 -0.705803 7 Li s 67 -0.699536 5 Li py + 125 0.698599 7 Li py 73 0.666141 5 Li s + 68 -0.650995 5 Li pz 124 0.643408 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.738804D-01 - MO Center= -1.8D-01, -8.3D-01, -1.8D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.735200D-01 + MO Center= -2.0D-01, -7.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.684294 1 Li s 102 -2.434657 6 Li s - 98 -1.682480 6 Li s 94 -1.586430 6 Li s - 32 1.547247 2 H s 52 1.540881 4 H s - 6 1.300290 1 Li s 10 1.284799 1 Li s - 65 0.983374 5 Li s 123 0.978948 7 Li s + 14 2.969122 1 Li s 102 -2.444752 6 Li s + 98 -1.508893 6 Li s 32 1.490716 2 H s + 52 1.468349 4 H s 10 1.420081 1 Li s + 6 1.378970 1 Li s 94 -1.202204 6 Li s + 65 0.977310 5 Li s 123 0.970612 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.807531D-01 - MO Center= -5.5D-01, -9.2D-01, -5.4D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.811718D-01 + MO Center= 1.2D-01, -5.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.552197 1 Li s 10 -4.939307 1 Li s - 131 -4.035523 7 Li s 73 -4.002503 5 Li s - 6 -3.105775 1 Li s 102 -2.808201 6 Li s - 127 2.377114 7 Li s 69 2.355397 5 Li s - 94 -2.101651 6 Li s 112 1.819402 6 Li dxx + 33 1.657485 2 H s 53 -1.427041 4 H s + 9 1.369727 1 Li pz 131 1.199929 7 Li s + 7 -1.163084 1 Li px 126 1.155523 7 Li pz + 66 -1.118272 5 Li px 125 1.014500 7 Li py + 67 -0.946669 5 Li py 28 0.919450 1 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.830168D-01 - MO Center= 1.7D-01, -6.1D-01, 1.3D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.816208D-01 + MO Center= -4.7D-01, -6.8D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.749140 2 H s 53 -1.753496 4 H s - 7 -1.315557 1 Li px 9 1.318828 1 Li pz - 66 -1.224643 5 Li px 126 1.220399 7 Li pz - 67 -0.949362 5 Li py 73 -0.951754 5 Li s - 125 0.937823 7 Li py 87 -0.913291 5 Li dyz + 14 11.267059 1 Li s 10 -4.497068 1 Li s + 73 -3.810987 5 Li s 131 -3.715638 7 Li s + 102 -3.045017 6 Li s 6 -2.730696 1 Li s + 69 2.249786 5 Li s 127 2.195855 7 Li s + 94 -2.074333 6 Li s 53 -1.901893 4 H s - Vector 88 Occ=0.000000D+00 E= 3.896273D-01 - MO Center= -1.5D-01, -1.1D+00, -1.2D-01, r^2= 9.7D+00 + Vector 88 Occ=0.000000D+00 E= 3.907631D-01 + MO Center= -3.2D-01, -8.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.863282 6 Li s 102 -1.697765 6 Li s - 10 -1.674019 1 Li s 94 1.441622 6 Li s - 6 -1.363826 1 Li s 26 -1.082831 1 Li dxz - 11 -0.974913 1 Li px 13 -0.955163 1 Li pz - 32 -0.851088 2 H s 14 0.833621 1 Li s + 102 -2.366939 6 Li s 98 2.331973 6 Li s + 73 1.913714 5 Li s 94 1.849541 6 Li s + 131 1.855212 7 Li s 14 -1.431518 1 Li s + 10 -1.223424 1 Li s 11 -1.048333 1 Li px + 13 -1.039281 1 Li pz 115 -0.970696 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.985725D-01 - MO Center= -2.9D-01, 3.8D-01, -3.0D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.000022D-01 + MO Center= -2.4D-01, -3.0D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.813091 1 Li s 73 -4.646524 5 Li s - 131 -4.619634 7 Li s 26 -2.102095 1 Li dxz - 6 -1.947391 1 Li s 10 -1.769317 1 Li s - 16 1.255709 1 Li py 67 1.191159 5 Li py - 125 1.182436 7 Li py 7 -1.107888 1 Li px + 14 10.070829 1 Li s 73 -4.474527 5 Li s + 131 -4.480242 7 Li s 10 -2.821413 1 Li s + 6 -2.618047 1 Li s 26 -2.576274 1 Li dxz + 7 -1.286913 1 Li px 9 -1.245958 1 Li pz + 114 1.236658 6 Li dxz 16 1.192161 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.101517D-01 - MO Center= 6.4D-02, -6.4D-01, 4.5D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.067837D-01 + MO Center= -6.3D-02, -6.1D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.392560 2 H s 52 -2.359263 4 H s - 95 2.301569 6 Li px 97 -2.304770 6 Li pz - 66 -1.563024 5 Li px 126 1.560489 7 Li pz - 9 1.376859 1 Li pz 7 -1.340913 1 Li px - 73 1.320536 5 Li s 83 1.298232 5 Li dxx + 97 2.094395 6 Li pz 95 -2.063210 6 Li px + 9 -2.036685 1 Li pz 7 2.010485 1 Li px + 32 -1.977220 2 H s 52 1.966324 4 H s + 126 -1.789895 7 Li pz 66 1.772784 5 Li px + 73 -1.707779 5 Li s 146 1.647834 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.150037D-01 - MO Center= 8.0D-01, -1.4D+00, 7.9D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.143762D-01 + MO Center= 7.5D-01, -1.3D+00, 7.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.706750 6 Li s 96 -1.574942 6 Li py - 52 -1.518419 4 H s 97 -1.487162 6 Li pz - 32 -1.466672 2 H s 95 -1.450866 6 Li px - 26 -1.276250 1 Li dxz 92 1.142421 6 Li py - 6 -1.076370 1 Li s 114 1.039371 6 Li dxz + 96 1.570255 6 Li py 102 -1.564539 6 Li s + 32 1.397531 2 H s 52 1.374776 4 H s + 26 1.337340 1 Li dxz 95 1.311340 6 Li px + 97 1.294002 6 Li pz 6 1.258062 1 Li s + 92 -1.117800 6 Li py 53 1.023146 4 H s - Vector 92 Occ=0.000000D+00 E= 4.240787D-01 - MO Center= -6.1D-01, -1.3D+00, -6.3D-01, r^2= 9.3D+00 + Vector 92 Occ=0.000000D+00 E= 4.262649D-01 + MO Center= -5.3D-01, -1.4D+00, -6.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.439738 1 Li s 73 -2.677663 5 Li s - 131 -2.652091 7 Li s 26 2.367191 1 Li dxz - 7 2.318496 1 Li px 9 2.178125 1 Li pz - 95 2.137941 6 Li px 97 2.068919 6 Li pz - 114 -2.002841 6 Li dxz 8 -1.796507 1 Li py + 14 6.594382 1 Li s 73 -2.647371 5 Li s + 7 2.610433 1 Li px 131 -2.573533 7 Li s + 26 2.503250 1 Li dxz 95 2.370252 6 Li px + 9 2.277172 1 Li pz 97 2.163642 6 Li pz + 114 -2.136180 6 Li dxz 8 -1.698191 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.299467D-01 - MO Center= -1.9D-01, -1.6D-01, -1.7D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.278420D-01 + MO Center= -1.3D-01, -3.2D-01, -5.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.377306 1 Li pz 7 3.259761 1 Li px - 32 2.018762 2 H s 146 2.018573 7 Li dzz - 52 -2.006722 4 H s 83 -2.015307 5 Li dxx - 65 1.913317 5 Li s 123 -1.908022 7 Li s - 28 -1.719341 1 Li dyz 25 1.706971 1 Li dxy + 9 -3.339543 1 Li pz 7 3.038682 1 Li px + 52 -2.573051 4 H s 32 2.545629 2 H s + 83 -1.764482 5 Li dxx 146 1.762192 7 Li dzz + 65 1.689341 5 Li s 123 -1.688133 7 Li s + 97 -1.635254 6 Li pz 25 1.597785 1 Li dxy - Vector 94 Occ=0.000000D+00 E= 4.349152D-01 - MO Center= -2.1D-01, -6.4D-02, -2.0D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.355922D-01 + MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.466358 1 Li s 32 -3.146118 2 H s - 52 -3.155286 4 H s 131 -2.930481 7 Li s - 73 -2.913836 5 Li s 112 2.152300 6 Li dxx - 117 2.149968 6 Li dzz 95 -1.755281 6 Li px - 146 1.750475 7 Li dzz 97 -1.735012 6 Li pz + 14 7.086993 1 Li s 32 -3.285969 2 H s + 52 -3.294694 4 H s 131 -3.077683 7 Li s + 73 -3.045357 5 Li s 112 2.221033 6 Li dxx + 117 2.206221 6 Li dzz 95 -1.850547 6 Li px + 97 -1.806813 6 Li pz 83 1.668355 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.680372D-01 - MO Center= 3.9D-02, -3.9D-01, 3.9D-02, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.651420D-01 + MO Center= 5.8D-02, -1.8D-01, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.473911 2 H s 52 -4.469212 4 H s - 73 2.216251 5 Li s 131 -2.225274 7 Li s - 53 2.190623 4 H s 33 -2.166778 2 H s - 69 -1.458789 5 Li s 127 1.455058 7 Li s - 9 -1.383294 1 Li pz 7 1.365724 1 Li px + 32 4.287722 2 H s 52 -4.267428 4 H s + 73 2.390447 5 Li s 131 -2.378285 7 Li s + 33 -2.321510 2 H s 53 2.322248 4 H s + 69 -1.559519 5 Li s 127 1.563228 7 Li s + 7 1.189965 1 Li px 9 -1.187090 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.726485D-01 - MO Center= -2.2D-01, -5.6D-02, -2.2D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.713742D-01 + MO Center= -2.1D-01, -3.3D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.240753 2 H s 52 3.243963 4 H s - 24 -2.801298 1 Li dxx 29 -2.788437 1 Li dzz - 6 2.480283 1 Li s 7 -2.431591 1 Li px - 9 -2.413755 1 Li pz 114 1.724943 6 Li dxz - 27 -1.599644 1 Li dyy 33 -1.471196 2 H s + 32 3.183019 2 H s 52 3.190396 4 H s + 24 -2.791697 1 Li dxx 29 -2.774981 1 Li dzz + 6 2.465216 1 Li s 7 -2.368717 1 Li px + 9 -2.337878 1 Li pz 114 1.687112 6 Li dxz + 27 -1.606183 1 Li dyy 33 -1.352207 2 H s - Vector 97 Occ=0.000000D+00 E= 5.016879D-01 - MO Center= 2.2D-01, 1.1D+00, 2.3D-01, r^2= 9.6D+00 + Vector 97 Occ=0.000000D+00 E= 5.007285D-01 + MO Center= 2.3D-01, 1.0D+00, 2.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.344623 7 Li s 73 2.314138 5 Li s - 7 1.521834 1 Li px 68 -1.519320 5 Li pz - 124 1.511330 7 Li px 9 -1.455449 1 Li pz - 123 -1.225137 7 Li s 65 1.190534 5 Li s - 141 1.180501 7 Li dxx 88 -1.165246 5 Li dzz + 131 -2.396756 7 Li s 73 2.366051 5 Li s + 68 -1.595242 5 Li pz 124 1.579232 7 Li px + 7 1.531555 1 Li px 9 -1.485628 1 Li pz + 88 -1.226670 5 Li dzz 141 1.223667 7 Li dxx + 65 1.187223 5 Li s 123 -1.192763 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.079020D-01 + MO Center= 1.7D-01, 1.1D+00, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.398300 1 Li s 102 -3.050610 6 Li s + 10 -2.371338 1 Li s 42 2.140189 3 H s + 95 2.122052 6 Li px 97 2.101999 6 Li pz + 149 -1.883064 8 H s 112 -1.843741 6 Li dxx + 117 -1.842645 6 Li dzz 32 1.795739 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.221242D-01 + MO Center= 1.2D-01, 9.2D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.719940 6 Li s 14 -5.019758 1 Li s + 53 3.121396 4 H s 33 3.100064 2 H s + 98 -2.977004 6 Li s 8 1.976486 1 Li py + 149 1.985001 8 H s 43 1.791960 3 H s + 69 -1.697528 5 Li s 127 -1.699527 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.583654D-01 + MO Center= -1.3D-02, 4.8D-01, -6.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.115138 1 Li s 102 -6.900244 6 Li s + 98 -4.063018 6 Li s 53 3.112070 4 H s + 33 3.016706 2 H s 43 -2.794351 3 H s + 42 2.744784 3 H s 150 2.735136 8 H s + 10 2.536917 1 Li s 149 -2.506022 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.620284D-01 + MO Center= -6.2D-01, -1.2D+00, -5.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.434432 1 Li pz 7 2.298343 1 Li px + 33 2.117729 2 H s 53 -1.951008 4 H s + 123 1.825704 7 Li s 32 -1.766845 2 H s + 65 -1.740650 5 Li s 52 1.715211 4 H s + 28 -1.362949 1 Li dyz 25 1.342624 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.035853D-01 + MO Center= -4.1D-02, -5.7D-01, -4.4D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.535121 6 Li s 6 2.833119 1 Li s + 14 2.562904 1 Li s 102 2.475175 6 Li s + 131 -2.438078 7 Li s 73 -2.412715 5 Li s + 29 -2.316070 1 Li dzz 24 -2.300311 1 Li dxx + 8 -2.022654 1 Li py 27 -1.969347 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 7.406332D-01 + MO Center= 3.6D-01, -1.0D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.594377 4 H s 32 3.415792 2 H s + 65 1.262627 5 Li s 123 -1.148903 7 Li s + 97 -1.065315 6 Li pz 95 0.919497 6 Li px + 33 -0.879260 2 H s 53 0.870451 4 H s + 117 0.783960 6 Li dzz 69 -0.767447 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.453795D-01 + MO Center= 8.0D-02, -9.6D-01, 2.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.060915 6 Li s 32 -2.027032 2 H s + 14 1.959696 1 Li s 10 1.826100 1 Li s + 52 -1.669938 4 H s 98 -1.461130 6 Li s + 123 1.333891 7 Li s 95 -1.211430 6 Li px + 65 1.180552 5 Li s 9 -1.117584 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.757123D-01 + MO Center= -1.5D-01, -1.3D+00, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.554465 1 Li pz 7 2.523486 1 Li px + 32 1.862541 2 H s 52 -1.834644 4 H s + 29 -1.458441 1 Li dzz 24 1.445900 1 Li dxx + 25 1.068803 1 Li dxy 28 -1.072155 1 Li dyz + 65 -1.026772 5 Li s 123 1.001752 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.061006D-01 + MO Center= 1.1D-01, 6.6D-01, 1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.980037 1 Li s 52 1.411037 4 H s + 32 1.399163 2 H s 102 -1.299472 6 Li s + 7 -0.988650 1 Li px 9 -0.985209 1 Li pz + 94 0.775808 6 Li s 98 0.774169 6 Li s + 6 -0.765242 1 Li s 123 -0.768471 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.086790D-01 + MO Center= 1.5D-01, -4.6D-01, 1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.180932 7 Li s 65 1.169389 5 Li s + 131 0.851353 7 Li s 73 -0.829556 5 Li s + 69 0.783387 5 Li s 127 -0.782885 7 Li s + 117 -0.659228 6 Li dzz 83 -0.640475 5 Li dxx + 112 0.643476 6 Li dxx 146 0.642173 7 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.175147D-01 + MO Center= 1.8D-01, 1.2D+00, 1.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.811499 4 H s 32 1.753455 2 H s + 65 -1.564507 5 Li s 123 -1.510964 7 Li s + 98 1.484371 6 Li s 53 -0.921896 4 H s + 33 -0.908954 2 H s 10 -0.795494 1 Li s + 102 -0.738112 6 Li s 87 0.625053 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.299669D-01 + MO Center= 3.2D-01, 2.4D+00, 3.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.022160 4 H s 32 0.964272 2 H s + 49 -0.791685 3 H pz 47 0.782559 3 H px + 156 0.784422 8 H pz 154 -0.776842 8 H px + 7 0.477168 1 Li px 9 -0.462848 1 Li pz + 65 0.422521 5 Li s 87 -0.382064 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.390161D-01 + MO Center= 3.1D-01, 2.2D+00, 3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.329066 6 Li s 10 -1.126271 1 Li s + 98 1.126426 6 Li s 155 1.097681 8 H py + 48 -1.048938 3 H py 102 -0.903400 6 Li s + 32 -0.866122 2 H s 52 -0.837083 4 H s + 95 -0.765637 6 Li px 97 -0.737932 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.816410D-01 + MO Center= 1.5D-01, -3.5D-01, 1.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.043265 6 Li s 33 1.311812 2 H s + 53 1.304059 4 H s 115 -1.063661 6 Li dyy + 32 -0.976855 2 H s 52 -0.936214 4 H s + 65 -0.940842 5 Li s 123 -0.931111 7 Li s + 102 0.718530 6 Li s 69 -0.697013 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.079543D+00 + MO Center= -5.4D-01, 3.6D-02, -5.5D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.654761 5 Li dyz 136 0.657930 7 Li dxy + 77 0.614024 5 Li dxx 140 -0.606676 7 Li dzz + 78 -0.581124 5 Li dxy 139 0.572097 7 Li dyz + 52 0.391152 4 H s 32 -0.386725 2 H s + 87 0.365418 5 Li dyz 142 -0.365555 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.090871D+00 + MO Center= -5.9D-01, 4.6D-02, -5.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.903770 1 Li s 10 1.161915 1 Li s + 139 -1.113017 7 Li dyz 78 -1.093158 5 Li dxy + 98 -1.031550 6 Li s 73 -0.968581 5 Li s + 131 -0.964370 7 Li s 137 -0.734735 7 Li dxz + 79 -0.725878 5 Li dxz 6 -0.651778 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.092012D+00 + MO Center= -5.5D-01, 4.7D-02, -5.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.976465 7 Li dxz 79 0.966911 5 Li dxz + 78 0.905143 5 Li dxy 139 -0.858298 7 Li dyz + 53 -0.728026 4 H s 33 0.710233 2 H s + 123 -0.561663 7 Li s 65 0.555165 5 Li s + 143 0.489979 7 Li dxz 85 -0.486828 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.092139D+00 + MO Center= -4.8D-01, 3.9D-03, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188987 1 Li s 81 -0.661578 5 Li dyz + 136 -0.664695 7 Li dxy 80 -0.550731 5 Li dyy + 138 -0.532150 7 Li dyy 102 -0.520672 6 Li s + 79 0.504453 5 Li dxz 77 0.488414 5 Li dxx + 140 0.481395 7 Li dzz 137 0.451481 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.125707D+00 + MO Center= -4.6D-01, -7.4D-02, -4.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.176479 2 H s 52 -1.180695 4 H s + 53 -1.077872 4 H s 33 1.063734 2 H s + 97 -0.881040 6 Li pz 95 0.866992 6 Li px + 82 0.634581 5 Li dzz 135 -0.623270 7 Li dxx + 80 -0.613195 5 Li dyy 138 0.610646 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.130290D+00 + MO Center= -4.0D-01, -2.6D-01, -4.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.720200 1 Li s 98 -2.605247 6 Li s + 10 2.580742 1 Li s 65 -1.691721 5 Li s + 123 -1.572212 7 Li s 27 -1.448014 1 Li dyy + 53 1.266867 4 H s 33 1.250995 2 H s + 69 -1.084630 5 Li s 127 -1.037517 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136591D+00 + MO Center= -3.6D-01, -4.8D-01, -2.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.907209 7 Li s 65 2.838413 5 Li s + 73 -1.684033 5 Li s 131 1.660819 7 Li s + 127 -1.267950 7 Li s 69 1.235757 5 Li s + 32 0.942241 2 H s 52 -0.881571 4 H s + 142 0.782360 7 Li dxy 87 -0.754873 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.142766D+00 + MO Center= 2.3D-01, -7.3D-01, 2.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.947121 6 Li s 33 -1.905253 2 H s + 53 -1.883721 4 H s 10 1.570514 1 Li s + 102 -1.436412 6 Li s 98 1.279729 6 Li s + 65 1.249718 5 Li s 115 -1.233557 6 Li dyy + 123 1.193129 7 Li s 131 1.103442 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.143222D+00 + MO Center= -4.0D-01, -6.2D-01, -3.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.744194 1 Li s 94 -2.439769 6 Li s + 6 2.387819 1 Li s 123 -1.622838 7 Li s + 65 -1.568926 5 Li s 115 0.943089 6 Li dyy + 127 -0.939966 7 Li s 69 -0.918729 5 Li s + 117 0.900950 6 Li dzz 112 0.883830 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.145539D+00 + MO Center= -2.2D-01, -3.0D-01, -3.0D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.056779 4 H s 33 1.004440 2 H s + 9 -0.801827 1 Li pz 7 0.783225 1 Li px + 65 0.679145 5 Li s 83 -0.666992 5 Li dxx + 78 0.661556 5 Li dxy 139 -0.644667 7 Li dyz + 146 0.638999 7 Li dzz 84 -0.633280 5 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.163919D+00 + MO Center= 5.3D-01, -1.3D+00, 5.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.826895 1 Li s 14 -1.329662 1 Li s + 107 0.984768 6 Li dxy 98 0.977168 6 Li s + 108 0.980388 6 Li dxz 110 0.951924 6 Li dyz + 113 -0.776417 6 Li dxy 116 -0.755379 6 Li dyz + 127 -0.727376 7 Li s 69 -0.720514 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.169446D+00 + MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.579699 6 Li s 112 -1.074120 6 Li dxx + 117 -1.058642 6 Li dzz 6 1.012496 1 Li s + 65 -0.902001 5 Li s 123 -0.894511 7 Li s + 19 -0.846002 1 Li dxy 22 -0.832497 1 Li dyz + 108 0.823249 6 Li dxz 21 -0.815423 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.183662D+00 + MO Center= 9.4D-01, -1.4D+00, 9.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.369021 6 Li dyz 107 1.333047 6 Li dxy + 123 1.132817 7 Li s 65 -1.122634 5 Li s + 33 1.032552 2 H s 53 -1.020709 4 H s + 73 -0.906377 5 Li s 131 0.904812 7 Li s + 52 -0.846584 4 H s 32 0.837844 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.195243D+00 + MO Center= 1.8D-01, -1.2D+00, 1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.605728 6 Li s 6 -3.663383 1 Li s + 123 -2.216412 7 Li s 65 -2.183663 5 Li s + 98 1.938182 6 Li s 102 -1.683524 6 Li s + 115 -1.466863 6 Li dyy 26 -1.458752 1 Li dxz + 114 1.453506 6 Li dxz 27 1.325951 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.202396D+00 + MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.767598 1 Li s 98 0.934631 6 Li s + 32 0.919801 2 H s 52 0.913768 4 H s + 19 -0.898543 1 Li dxy 22 -0.873345 1 Li dyz + 6 -0.862475 1 Li s 33 -0.774451 2 H s + 53 -0.768568 4 H s 107 0.734222 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.218436D+00 + MO Center= -8.3D-01, -1.4D+00, -8.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.614909 5 Li s 123 -1.571826 7 Li s + 33 1.205178 2 H s 53 -1.199815 4 H s + 32 -1.154054 2 H s 52 1.151422 4 H s + 73 -1.040163 5 Li s 131 1.033882 7 Li s + 28 0.823885 1 Li dyz 22 -0.797962 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.251315D+00 + MO Center= -7.2D-01, -1.1D+00, -7.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.963037 6 Li s 6 -2.134507 1 Li s + 20 1.558937 1 Li dxz 10 -1.451616 1 Li s + 112 -1.152606 6 Li dxx 117 -1.146927 6 Li dzz + 115 -1.128669 6 Li dyy 26 -1.094894 1 Li dxz + 69 1.035605 5 Li s 127 1.036628 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.285814D+00 + MO Center= -8.9D-01, -1.2D+00, -8.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.538516 7 Li s 65 2.513925 5 Li s + 28 1.491157 1 Li dyz 25 -1.469823 1 Li dxy + 9 1.357577 1 Li pz 7 -1.323635 1 Li px + 22 -1.207111 1 Li dyz 19 1.189244 1 Li dxy + 73 -0.913513 5 Li s 131 0.913250 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.317343D+00 + MO Center= 2.7D-01, 2.3D+00, 2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.946781 3 H s 148 -5.936122 8 H s + 47 2.582576 3 H px 49 2.577177 3 H pz + 154 2.580867 8 H px 156 2.575166 8 H pz + 65 -2.497389 5 Li s 123 -2.451396 7 Li s + 102 -1.459998 6 Li s 14 1.289196 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.352055D+00 + MO Center= 2.4D-01, -3.5D-01, 2.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.562130 8 H s 41 2.526955 3 H s + 14 1.877212 1 Li s 102 -1.194840 6 Li s + 47 1.128255 3 H px 49 1.125090 3 H pz + 154 1.113753 8 H px 156 1.112192 8 H pz + 98 -1.058668 6 Li s 6 -0.870275 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.412330D+00 + MO Center= 2.9D-01, -1.0D+00, 3.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.476560 5 Li s 123 -5.403526 7 Li s + 83 -2.033991 5 Li dxx 146 2.016661 7 Li dzz + 86 -1.935744 5 Li dyy 144 1.911831 7 Li dyy + 88 -1.846973 5 Li dzz 141 1.822720 7 Li dxx + 80 -1.110979 5 Li dyy 82 -1.105657 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450361D+00 + MO Center= -4.9D-01, -2.2D-01, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.890771 5 Li s 123 13.942586 7 Li s + 6 8.584806 1 Li s 94 5.934541 6 Li s + 88 -4.767103 5 Li dzz 141 -4.781144 7 Li dxx + 146 -4.675622 7 Li dzz 83 -4.649372 5 Li dxx + 86 -4.643854 5 Li dyy 144 -4.659975 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.457412D+00 + MO Center= -4.8D-01, -2.5D-02, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.967016 5 Li s 123 -14.929998 7 Li s + 88 -4.979484 5 Li dzz 141 4.965001 7 Li dxx + 86 -4.900936 5 Li dyy 144 4.885164 7 Li dyy + 83 -4.848817 5 Li dxx 146 4.837325 7 Li dzz + 77 -2.626661 5 Li dxx 140 2.618580 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.523616D+00 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.010288 6 Li s 6 9.329140 1 Li s + 65 -7.145850 5 Li s 123 -7.168780 7 Li s + 112 -6.594333 6 Li dxx 117 -6.587096 6 Li dzz + 115 -6.209963 6 Li dyy 27 -3.352387 1 Li dyy + 109 -3.351851 6 Li dyy 90 -3.292188 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.564639D+00 + MO Center= -4.2D-01, -1.4D+00, -4.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.435234 1 Li s 94 -11.146851 6 Li s + 24 -7.020216 1 Li dxx 29 -7.013909 1 Li dzz + 27 -6.429076 1 Li dyy 112 4.423017 6 Li dxx + 117 4.401397 6 Li dzz 123 -3.842851 7 Li s + 65 -3.808294 5 Li s 115 3.725449 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.239418D+00 + MO Center= 4.0D-01, 3.1D+00, 4.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.785784 1 Li s 73 -1.806324 5 Li s + 131 -1.813598 7 Li s 148 1.687542 8 H s + 41 1.251910 3 H s 147 -1.175523 8 H s + 149 -1.127993 8 H s 42 -1.117048 3 H s + 40 -1.068147 3 H s 65 -0.770132 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.349019D+00 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.210940 6 Li s 41 3.665145 3 H s + 148 -3.467316 8 H s 14 -3.086859 1 Li s + 42 -2.170436 3 H s 149 1.986612 8 H s + 43 1.718118 3 H s 150 -1.576025 8 H s + 40 -1.132857 3 H s 147 1.003571 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.361177D+00 + MO Center= 1.9D-01, -1.0D+00, 1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.861013 4 H s 32 2.829256 2 H s + 51 -1.952048 4 H s 31 -1.932414 2 H s + 53 -1.929287 4 H s 33 -1.917905 2 H s + 98 1.515285 6 Li s 14 -1.225464 1 Li s + 50 1.144300 4 H s 30 1.132773 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.382964D+00 + MO Center= 1.8D-01, -1.3D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.096096 2 H s 52 -3.066216 4 H s + 31 -2.008629 2 H s 51 1.987750 4 H s + 33 -1.470586 2 H s 53 1.448456 4 H s + 30 1.173324 2 H s 50 -1.161232 4 H s + 97 -0.629745 6 Li pz 95 0.624939 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.220632D+00 + MO Center= 3.7D-01, 3.1D+00, 3.9D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.651763 1 Li s 148 0.596050 8 H s + 41 0.572593 3 H s 44 0.521102 3 H px + 46 0.519829 3 H pz 151 -0.521056 8 H px + 153 -0.520258 8 H pz 123 -0.437959 7 Li s + 65 -0.431037 5 Li s 47 -0.403022 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540716D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597261 8 H px 153 -0.598461 8 H pz + 44 0.586729 3 H px 46 -0.588345 3 H pz + 131 0.466822 7 Li s 73 -0.461975 5 Li s + 127 -0.455903 7 Li s 69 0.452559 5 Li s + 154 -0.294840 8 H px 156 0.295462 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558958D+00 + MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.844344 8 H py 45 0.827953 3 H py + 102 0.542324 6 Li s 6 -0.521612 1 Li s + 98 -0.493465 6 Li s 123 0.426283 7 Li s + 155 -0.425854 8 H py 48 -0.423367 3 H py + 65 0.417486 5 Li s 27 0.361756 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.730603D+00 + MO Center= 1.8D-01, -1.2D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.063074 2 H s 52 -1.067085 4 H s + 35 -0.807926 2 H py 55 0.810594 4 H py + 38 0.547907 2 H py 58 -0.549833 4 H py + 56 0.340903 4 H pz 97 -0.340824 6 Li pz + 95 0.332953 6 Li px 34 -0.331133 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.749499D+00 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.881624 2 H s 52 0.877792 4 H s + 35 -0.819586 2 H py 55 -0.812107 4 H py + 94 -0.744458 6 Li s 38 0.563496 2 H py + 58 0.558464 4 H py 65 -0.440420 5 Li s + 123 -0.441922 7 Li s 95 0.438219 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.805578D+00 + MO Center= 3.4D-02, -1.3D+00, 2.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.509770 1 Li s 14 -1.134407 1 Li s + 36 -0.882750 2 H pz 54 -0.805403 4 H px + 102 0.740968 6 Li s 32 -0.714708 2 H s + 39 0.661914 2 H pz 65 0.654853 5 Li s + 52 -0.638076 4 H s 123 0.634216 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.811481D+00 + MO Center= 2.5D-01, -1.2D+00, 5.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.921073 4 H px 52 -0.874500 4 H s + 36 0.843074 2 H pz 32 0.815477 2 H s + 7 0.762980 1 Li px 9 -0.718885 1 Li pz + 57 0.692983 4 H px 39 -0.633986 2 H pz + 29 -0.380150 1 Li dzz 24 0.377785 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.824622D+00 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.642037 3 H px 46 -0.642730 3 H pz + 151 -0.633053 8 H px 153 0.633810 8 H pz + 47 -0.468971 3 H px 49 0.469481 3 H pz + 154 0.463036 8 H px 156 -0.463586 8 H pz + 52 0.254279 4 H s 32 -0.251729 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.835166D+00 + MO Center= 3.7D-01, 3.1D+00, 3.8D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.916251 3 H py 152 -0.899712 8 H py + 48 -0.680591 3 H py 155 0.667968 8 H py + 98 0.652067 6 Li s 10 -0.494974 1 Li s + 65 0.421433 5 Li s 123 0.413372 7 Li s + 102 -0.334223 6 Li s 14 0.285511 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.957269D+00 + MO Center= 4.9D-01, -1.3D+00, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.793954 6 Li s 56 0.925315 4 H pz + 59 -0.812089 4 H pz 65 -0.779461 5 Li s + 34 0.685051 2 H px 37 -0.597749 2 H px + 14 0.534728 1 Li s 123 -0.512671 7 Li s + 98 -0.491562 6 Li s 115 -0.469251 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.959914D+00 + MO Center= -1.6D-01, -1.3D+00, 4.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.049775 7 Li s 34 0.956845 2 H px + 37 -0.853782 2 H px 65 0.857961 5 Li s + 56 -0.726087 4 H pz 59 0.650430 4 H pz + 35 -0.396484 2 H py 38 0.356276 2 H py + 95 -0.357401 6 Li px 55 0.319336 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.288729D+00 + MO Center= -2.8D-01, -5.2D-01, -3.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.732113 5 Li s 123 2.709076 7 Li s + 94 2.294527 6 Li s 6 -1.915545 1 Li s + 60 -0.922236 5 Li s 118 -0.914594 7 Li s + 89 -0.736566 6 Li s 61 0.714525 5 Li s + 119 0.708744 7 Li s 88 -0.700855 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315659D+00 + MO Center= -5.4D-01, 4.2D-03, -5.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.322907 5 Li s 123 -3.332168 7 Li s + 60 -1.138357 5 Li s 118 1.140892 7 Li s + 73 1.001825 5 Li s 131 -1.002540 7 Li s + 61 0.886233 5 Li s 119 -0.887967 7 Li s + 88 -0.882922 5 Li dzz 141 0.885617 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357620D+00 + MO Center= -6.2D-01, -1.0D+00, -6.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.349059 1 Li s 123 1.646100 7 Li s + 65 1.631477 5 Li s 14 1.303900 1 Li s + 1 -1.206342 1 Li s 94 -1.199620 6 Li s + 2 0.972811 1 Li s 27 -0.852162 1 Li dyy + 10 -0.838575 1 Li s 24 -0.820491 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.393040D+00 + MO Center= 4.0D-01, -1.4D+00, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.419284 6 Li s 6 2.548524 1 Li s + 89 -1.311611 6 Li s 90 1.079961 6 Li s + 112 -0.895376 6 Li dxx 115 -0.899117 6 Li dyy + 117 -0.895602 6 Li dzz 1 -0.854388 1 Li s + 106 -0.854105 6 Li dxx 111 -0.853816 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.031408D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.691499 8 H s 41 1.674143 3 H s + 102 -1.303213 6 Li s 14 1.092816 1 Li s + 47 0.961795 3 H px 49 0.959661 3 H pz + 154 0.958477 8 H px 156 0.956542 8 H pz + 44 -0.832505 3 H px 46 -0.830678 3 H pz alpha - beta orbital overlaps @@ -109770,98 +172119,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.712 0.908 0.747 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.724 0.909 0.756 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 18 17 21 19 - overlap 0.889 0.828 0.720 0.965 0.937 0.890 0.581 0.805 0.628 0.825 + beta 11 12 13 14 15 16 18 17 21 19 + overlap 0.883 0.742 0.860 0.970 0.933 0.885 0.688 0.813 0.626 0.655 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 25 22 23 26 24 27 28 29 30 - overlap 0.613 0.659 0.863 0.670 0.710 0.539 0.763 0.764 0.951 0.813 + overlap 0.626 0.698 0.896 0.647 0.724 0.581 0.795 0.772 0.953 0.790 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.919 0.948 0.899 0.945 0.713 0.924 0.713 0.732 0.971 0.766 + beta 31 32 33 34 35 36 37 35 38 39 + overlap 0.926 0.927 0.894 0.944 0.682 0.928 0.840 0.590 0.971 0.701 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.977 0.789 0.943 0.838 0.872 0.883 0.636 0.702 0.753 0.973 + overlap 0.969 0.785 0.924 0.862 0.683 0.787 0.677 0.673 0.701 0.980 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 59 58 60 - overlap 0.723 0.925 0.762 0.870 0.886 0.909 0.854 0.917 0.937 0.935 + overlap 0.741 0.940 0.786 0.887 0.881 0.918 0.831 0.926 0.905 0.936 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.944 0.984 0.944 0.987 0.715 0.826 0.859 0.834 0.981 0.858 + beta 61 62 64 63 66 65 67 68 69 70 + overlap 0.936 0.986 0.986 0.936 0.854 0.970 0.874 0.786 0.981 0.812 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 75 77 79 78 80 - overlap 0.963 0.990 0.985 0.994 0.743 0.781 0.747 0.756 0.950 0.809 + overlap 0.967 0.990 0.987 0.994 0.687 0.729 0.863 0.843 0.967 0.813 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 87 88 84 86 89 90 - overlap 0.813 0.773 0.815 0.939 0.733 0.944 0.741 0.939 0.912 0.948 + beta 81 82 83 85 86 88 84 87 89 90 + overlap 0.681 0.834 0.946 0.945 0.722 0.804 0.729 0.837 0.846 0.935 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 96 95 97 98 99 101 - overlap 0.984 0.956 0.810 0.815 0.995 0.993 0.994 0.997 0.997 0.997 + beta 91 93 92 94 96 95 97 98 99 100 + overlap 0.973 0.994 0.789 0.766 0.995 0.993 0.994 0.997 0.996 0.997 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.997 0.999 0.996 0.996 0.976 0.993 0.978 0.998 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.998 0.998 0.999 0.995 0.994 0.988 0.991 0.993 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 117 121 120 118 122 - overlap 0.996 0.729 0.985 0.724 0.875 0.707 0.649 0.581 0.725 0.659 + beta 111 114 113 112 115 117 119 121 122 118 + overlap 0.996 0.750 0.960 0.750 0.834 0.699 0.865 0.863 0.624 0.910 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.689 0.565 0.640 0.892 0.745 0.990 0.903 0.979 0.994 0.996 + beta 116 120 123 124 125 126 127 128 130 129 + overlap 0.762 0.515 0.752 0.889 0.838 0.862 0.944 0.980 0.987 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.991 0.990 0.977 0.990 0.933 0.954 1.000 0.998 0.998 1.000 + overlap 0.984 0.994 0.977 0.995 0.943 0.963 1.000 0.995 0.995 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 151 - overlap 1.000 1.000 1.000 0.999 0.999 0.991 0.989 0.985 0.999 0.869 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.990 0.943 0.951 0.999 0.996 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.869 0.998 1.000 0.987 0.985 1.000 + beta 151 152 153 154 155 156 + overlap 0.996 0.998 1.000 0.981 0.980 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.35056350 y = -0.98094247 z = -0.35153311 + x = -0.37379144 y = -0.97921906 z = -0.37413726 moments of inertia (a.u.) ------------------ - 442.900836865911 7.675625645656 139.565917053537 - 7.675625645656 554.149590456047 8.632581284736 - 139.565917053537 8.632581284736 438.040321053566 + 442.002632904237 7.640837190400 138.962652772710 + 7.640837190400 559.034798721799 8.708427141062 + 138.962652772710 8.708427141062 437.451699156926 Multipole analysis of the density --------------------------------- @@ -109870,20 +172219,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.464758 3.451983 0.727077 -3.714302 - 1 0 1 0 -0.881224 4.432701 4.274518 -9.588443 - 1 0 0 1 0.448055 3.425727 0.741698 -3.719370 + 1 1 0 0 0.404805 3.565133 0.802138 -3.962466 + 1 0 1 0 -0.855572 4.455222 4.259236 -9.570030 + 1 0 0 1 0.381659 3.526320 0.816209 -3.960870 - 2 2 0 0 -0.007059 -71.761148 -53.388095 125.142185 - 2 1 1 0 -0.158055 -2.784023 -2.256111 4.882079 - 2 1 0 1 -12.333716 23.610951 26.237100 -62.181767 - 2 0 2 0 -10.361022 -72.661179 -66.311693 128.611850 - 2 0 1 1 -0.260020 -2.696290 -2.224820 4.661090 - 2 0 0 2 0.425598 -72.653414 -54.346949 127.425961 + 2 2 0 0 0.300784 -72.385802 -53.937201 126.623787 + 2 1 1 0 -0.264099 -3.226744 -2.633945 5.596590 + 2 1 0 1 -12.335770 23.246638 26.083353 -61.665761 + 2 0 2 0 -10.686749 -72.004758 -65.682094 127.000103 + 2 0 1 1 -0.363841 -3.096205 -2.568602 5.300965 + 2 0 0 2 0.718375 -73.193613 -54.889840 128.801828 Line search: - step= 1.00 grad=-3.1D-04 hess= 4.9D-05 energy= -29.704293 mode=downhill - new step= 3.13 predicted energy= -29.704518 + step= 1.00 grad=-3.9D-04 hess= 8.5D-05 energy= -29.704531 mode=downhill + new step= 2.26 predicted energy= -29.704667 -------- Step 25 @@ -109897,14 +172246,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.07803912 -1.47915973 -1.07007601 - 2 h 1.0000 -0.95747899 -1.29731270 1.30067958 - 3 h 1.0000 0.06022202 3.16184371 0.07518066 - 4 h 1.0000 1.29180787 -1.28683988 -0.98787178 - 5 li 3.0000 1.45832706 0.02342555 -2.53524852 - 6 li 3.0000 1.09237836 -1.53858506 1.06831947 - 7 li 3.0000 -2.50953424 0.00517076 1.49778193 - 8 h 1.0000 0.66706353 3.12164945 0.68019414 + 1 li 3.0000 -1.05601618 -1.46075591 -1.04683158 + 2 h 1.0000 -0.98412768 -1.31754201 1.30712343 + 3 h 1.0000 0.08636488 3.13949675 0.10016657 + 4 h 1.0000 1.29416314 -1.30515432 -1.01943332 + 5 li 3.0000 1.43157543 0.02693953 -2.56158876 + 6 li 3.0000 1.11253655 -1.47639819 1.08881335 + 7 li 3.0000 -2.53889646 0.00867657 1.46868722 + 8 h 1.0000 0.67914681 3.09492968 0.69202255 Atomic Mass ----------- @@ -109913,13 +172262,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.7599282183 + Effective nuclear repulsion energy (a.u.) 16.7717615798 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.8720284647 -9.9552746725 -3.8729684034 + -3.9246864859 -9.6241550585 -3.9171753197 NWChem DFT Module @@ -109953,9 +172302,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -109979,7 +172328,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -109991,1966 +172340,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1794.5 - Time prior to 1st pass: 1794.5 + Time after variat. SCF: 125.9 + Time prior to 1st pass: 125.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7044614159 -4.65D+01 2.32D-04 9.36D-05 1798.5 - 1.00D-04 9.12D-05 - d= 0,ls=0.0,diis 2 -29.7045209014 -5.95D-05 1.01D-04 1.37D-05 1802.5 - 5.37D-05 1.33D-05 - d= 0,ls=0.0,diis 3 -29.7045324589 -1.16D-05 6.25D-05 3.55D-07 1806.4 - 8.74D-06 3.12D-07 - d= 0,ls=0.0,diis 4 -29.7045327182 -2.59D-07 2.73D-05 1.09D-07 1810.4 - 3.22D-06 5.54D-08 - d= 0,ls=0.0,diis 5 -29.7045327822 -6.40D-08 1.56D-05 6.78D-08 1814.3 - 1.59D-06 2.72D-08 - d= 0,ls=0.0,diis 6 -29.7045329307 -1.48D-07 4.63D-06 1.05D-08 1818.2 - 9.25D-07 5.70D-09 + d= 0,ls=0.0,diis 1 -29.7046306657 -4.65D+01 3.62D-04 2.67D-05 126.1 + 1.45D-04 2.45D-05 + d= 0,ls=0.0,diis 2 -29.7046607200 -3.01D-05 1.02D-04 3.89D-06 126.4 + 3.02D-05 3.26D-06 + d= 0,ls=0.0,diis 3 -29.7046639873 -3.27D-06 6.38D-05 6.57D-07 126.6 + 1.13D-05 6.08D-07 + d= 0,ls=0.0,diis 4 -29.7046645469 -5.60D-07 3.35D-05 2.07D-07 126.8 + 4.07D-06 1.09D-07 + d= 0,ls=0.0,diis 5 -29.7046646696 -1.23D-07 1.92D-05 1.50D-07 127.1 + 2.36D-06 5.93D-08 + d= 0,ls=0.0,diis 6 -29.7046650371 -3.67D-07 6.56D-06 1.06D-08 127.3 + 1.11D-06 5.60D-09 - Total DFT energy = -29.704532930688 - One electron energy = -72.275955898592 - Coulomb energy = 31.642724353303 - Exchange-Corr. energy = -5.831229603690 - Nuclear repulsion energy = 16.759928218292 + Total DFT energy = -29.704665037109 + One electron energy = -72.288578227158 + Coulomb energy = 31.645206384792 + Exchange-Corr. energy = -5.833054774552 + Nuclear repulsion energy = 16.771761579809 - Numeric. integr. density = 15.000003207338 + Numeric. integr. density = 15.000006162004 - Total iterative time = 23.7s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782508D+00 - MO Center= -2.5D+00, 5.7D-03, 1.5D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782579D+00 + MO Center= 1.4D+00, 2.7D-02, -2.5D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587230 7 Li s 119 0.435947 7 Li s + 60 0.586368 5 Li s 61 0.435299 5 Li s + 65 0.090680 5 Li s 131 0.040079 7 Li s + 83 -0.036500 5 Li dxx 88 -0.036303 5 Li dzz + 86 -0.035936 5 Li dyy 118 0.033532 7 Li s + 73 -0.032902 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782447D+00 - MO Center= 1.5D+00, 2.4D-02, -2.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.782559D+00 + MO Center= -2.5D+00, 9.3D-03, 1.5D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587225 5 Li s 61 0.435965 5 Li s + 118 0.586374 7 Li s 119 0.435324 7 Li s + 123 0.090583 7 Li s 73 0.044085 5 Li s + 131 -0.037740 7 Li s 146 -0.036477 7 Li dzz + 141 -0.036145 7 Li dxx 144 -0.035826 7 Li dyy + 60 -0.033410 5 Li s 61 -0.025275 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765733D+00 + Vector 3 Occ=1.000000D+00 E=-1.769518D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587256 6 Li s 90 0.435240 6 Li s + 89 0.587327 6 Li s 90 0.435280 6 Li s + 94 0.087962 6 Li s 112 -0.039624 6 Li dxx + 117 -0.039496 6 Li dzz 115 -0.035846 6 Li dyy + 98 0.027271 6 Li s 102 -0.026909 6 Li s + 14 -0.026278 1 Li s 131 0.025001 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.758683D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.756894D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588058 1 Li s 2 0.431780 1 Li s + 1 0.588064 1 Li s 2 0.431847 1 Li s + 6 0.106444 1 Li s 24 -0.046794 1 Li dxx + 29 -0.046780 1 Li dzz 14 -0.044244 1 Li s + 27 -0.043858 1 Li dyy 10 0.042379 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.644812D-01 - MO Center= 3.6D-01, 3.1D+00, 3.8D-01, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-3.675487D-01 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247458 3 H s 148 0.247768 8 H s - 149 0.197333 8 H s 42 0.192911 3 H s - 40 0.180173 3 H s 147 0.180592 8 H s - 14 -0.173893 1 Li s + 41 0.246891 3 H s 148 0.247367 8 H s + 149 0.196049 8 H s 42 0.190005 3 H s + 40 0.181631 3 H s 147 0.182094 8 H s + 14 -0.178099 1 Li s 73 0.090294 5 Li s + 131 0.090242 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.895747D-01 - MO Center= 7.7D-02, -1.2D+00, 7.1D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.889838D-01 + MO Center= 7.5D-02, -1.2D+00, 5.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.246127 2 H s 52 0.245761 4 H s - 94 0.229250 6 Li s 6 0.196445 1 Li s - 31 0.166862 2 H s 51 0.166598 4 H s + 52 0.240909 4 H s 32 0.238856 2 H s + 94 0.233216 6 Li s 6 0.195279 1 Li s + 51 0.166875 4 H s 31 0.165861 2 H s + 65 0.125514 5 Li s 123 0.124992 7 Li s + 50 0.112119 4 H s 30 0.111444 2 H s - Vector 7 Occ=1.000000D+00 E=-2.610407D-01 - MO Center= 1.1D-01, -1.2D+00, 9.8D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.611250D-01 + MO Center= 8.9D-02, -1.2D+00, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298064 2 H s 52 -0.298353 4 H s - 31 0.187864 2 H s 51 -0.188065 4 H s - 65 -0.158793 5 Li s 123 0.158550 7 Li s + 32 0.293337 2 H s 52 -0.292468 4 H s + 31 0.188198 2 H s 51 -0.187380 4 H s + 123 0.162239 7 Li s 65 -0.161270 5 Li s + 30 0.123496 2 H s 50 -0.122934 4 H s + 61 0.059373 5 Li s 119 -0.059395 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.676209D-01 - MO Center= -1.4D+00, -1.7D-01, -1.4D+00, r^2= 8.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.680088D-01 + MO Center= -1.4D+00, -1.4D-01, -1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.445882 1 Li s 10 0.412259 1 Li s - 102 -0.412970 6 Li s 6 0.221893 1 Li s - 65 0.219093 5 Li s 123 0.219479 7 Li s - 98 -0.189670 6 Li s + 14 0.429464 1 Li s 10 0.418592 1 Li s + 102 -0.394980 6 Li s 123 0.224505 7 Li s + 65 0.221685 5 Li s 6 0.212023 1 Li s + 98 -0.188495 6 Li s 66 -0.145519 5 Li px + 126 -0.145056 7 Li pz 94 -0.138267 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.434694D-01 - MO Center= -1.2D+00, 3.7D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.433385D-01 + MO Center= -1.2D+00, 4.0D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469977 5 Li s 131 -0.469651 7 Li s - 69 0.358486 5 Li s 127 -0.358563 7 Li s - 65 0.324987 5 Li s 123 -0.325084 7 Li s + 73 0.490708 5 Li s 131 -0.491198 7 Li s + 69 0.360441 5 Li s 127 -0.357301 7 Li s + 65 0.327826 5 Li s 123 -0.327053 7 Li s + 124 0.144915 7 Li px 68 -0.143162 5 Li pz + 53 -0.133350 4 H s 33 0.131939 2 H s - Vector 10 Occ=0.000000D+00 E=-1.306324D-01 - MO Center= 4.6D-01, 3.2D-02, 4.5D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.307893D-01 + MO Center= 5.8D-01, 2.3D-02, 5.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.782905 6 Li s 14 -0.370026 1 Li s - 69 0.314662 5 Li s 127 0.314634 7 Li s - 6 -0.256294 1 Li s 94 0.204936 6 Li s - 70 0.184438 5 Li px 130 0.184784 7 Li pz - 65 0.177488 5 Li s 123 0.177839 7 Li s + 102 0.811576 6 Li s 69 0.295354 5 Li s + 127 0.293783 7 Li s 14 -0.274245 1 Li s + 6 -0.255650 1 Li s 94 0.222880 6 Li s + 70 0.180693 5 Li px 130 0.178853 7 Li pz + 123 0.168891 7 Li s 65 0.166518 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.209024D-01 - MO Center= -2.4D-01, -2.5D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.202073D-01 + MO Center= -3.3D-01, -2.4D+00, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.996660 1 Li s 73 -0.970937 5 Li s - 131 -0.970114 7 Li s 98 0.416992 6 Li s - 102 0.267982 6 Li s 16 0.245795 1 Li py - 33 -0.203391 2 H s 53 -0.202415 4 H s - 15 0.184164 1 Li px 17 0.182297 1 Li pz + 14 2.149423 1 Li s 131 -1.016445 7 Li s + 73 -1.002956 5 Li s 98 0.333324 6 Li s + 16 0.267357 1 Li py 102 0.198076 6 Li s + 17 0.191475 1 Li pz 15 0.189514 1 Li px + 10 0.185755 1 Li s 12 -0.181725 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.128851D-01 - MO Center= 7.1D-01, -6.2D-01, 7.1D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.141244D-01 + MO Center= 6.8D-01, -5.5D-01, 6.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.075852 6 Li s 14 -0.977968 1 Li s - 131 -0.546653 7 Li s 73 -0.520379 5 Li s - 10 0.293708 1 Li s 99 0.273736 6 Li px - 103 -0.268504 6 Li px 98 0.265400 6 Li s - 101 0.266519 6 Li pz 105 -0.262563 6 Li pz + 102 1.934430 6 Li s 14 -0.758205 1 Li s + 73 -0.580815 5 Li s 131 -0.572831 7 Li s + 10 0.301922 1 Li s 98 0.290773 6 Li s + 99 0.256186 6 Li px 94 0.252770 6 Li s + 101 0.253039 6 Li pz 103 -0.252827 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.127020D-01 - MO Center= 3.2D-01, 3.8D-03, 3.0D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.126088D-01 + MO Center= 3.0D-01, 8.0D-03, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.475355 5 Li s 131 -1.466767 7 Li s - 33 0.412162 2 H s 17 0.407205 1 Li pz - 53 -0.408877 4 H s 15 -0.396987 1 Li px - 70 0.347751 5 Li px 130 -0.343076 7 Li pz - 69 0.220473 5 Li s 76 0.218818 5 Li pz + 73 1.533750 5 Li s 131 -1.528939 7 Li s + 15 -0.426351 1 Li px 17 0.428303 1 Li pz + 33 0.409792 2 H s 53 -0.411816 4 H s + 70 0.347943 5 Li px 130 -0.347901 7 Li pz + 76 0.230130 5 Li pz 132 -0.226380 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.460418D-02 - MO Center= 7.1D-01, -4.6D-01, 6.8D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-9.431144D-02 + MO Center= 7.4D-01, -4.3D-01, 7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.610225 1 Li s 102 -2.251139 6 Li s - 150 -0.819681 8 H s 43 0.741594 3 H s - 100 -0.533959 6 Li py 104 -0.530269 6 Li py - 15 0.414424 1 Li px 17 0.406744 1 Li pz - 103 0.361968 6 Li px 105 0.353936 6 Li pz + 14 2.686001 1 Li s 102 -2.382999 6 Li s + 150 -0.836175 8 H s 43 0.753282 3 H s + 100 -0.547222 6 Li py 104 -0.535178 6 Li py + 15 0.419244 1 Li px 17 0.413570 1 Li pz + 103 0.381960 6 Li px 105 0.372807 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.271113D-02 - MO Center= -4.6D-01, -1.3D+00, -4.5D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.265122D-02 + MO Center= -5.1D-01, -1.3D+00, -5.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.443121 7 Li py 71 0.439504 5 Li py - 131 0.335936 7 Li s 73 -0.322863 5 Li s - 33 -0.279908 2 H s 53 0.278018 4 H s - 133 -0.270516 7 Li py 75 0.268740 5 Li py - 99 -0.257969 6 Li px 101 0.258727 6 Li pz + 71 0.443270 5 Li py 129 -0.440882 7 Li py + 131 0.359534 7 Li s 73 -0.344125 5 Li s + 75 0.266964 5 Li py 133 -0.266505 7 Li py + 53 0.245064 4 H s 33 -0.241868 2 H s + 101 0.228046 6 Li pz 99 -0.226758 6 Li px - Vector 16 Occ=0.000000D+00 E=-8.422476D-02 - MO Center= -3.8D-02, 1.3D+00, -2.4D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.418207D-02 + MO Center= -3.2D-02, 1.4D+00, -1.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.731171 5 Li s 131 0.729776 7 Li s - 127 -0.643053 7 Li s 150 0.642795 8 H s - 10 0.638769 1 Li s 69 -0.640032 5 Li s - 14 -0.571508 1 Li s 16 -0.506759 1 Li py - 43 -0.459228 3 H s 71 0.429353 5 Li py + 73 -0.811460 5 Li s 131 -0.801366 7 Li s + 14 0.779996 1 Li s 150 -0.689425 8 H s + 69 0.626980 5 Li s 127 0.624751 7 Li s + 10 -0.605638 1 Li s 16 0.522203 1 Li py + 43 0.481104 3 H s 98 0.421895 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.811385D-02 - MO Center= -4.6D-01, -7.7D-01, -4.6D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.856315D-02 + MO Center= -4.1D-01, -8.6D-01, -4.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.901423 1 Li s 73 -1.343387 5 Li s - 131 -1.337750 7 Li s 33 -1.076333 2 H s - 53 -1.075703 4 H s 69 0.691639 5 Li s - 127 0.694140 7 Li s 128 0.618191 7 Li px - 72 0.612002 5 Li pz 10 0.597313 1 Li s + 14 2.835578 1 Li s 73 -1.323203 5 Li s + 131 -1.299917 7 Li s 33 -1.044945 2 H s + 53 -1.046588 4 H s 69 0.698389 5 Li s + 127 0.693544 7 Li s 128 0.625081 7 Li px + 72 0.621753 5 Li pz 10 0.590683 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.419693D-02 - MO Center= 5.7D-01, -7.5D-01, 5.7D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.443442D-02 + MO Center= 6.5D-01, -7.7D-01, 6.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.468719 2 H s 53 -1.470858 4 H s - 101 -0.706566 6 Li pz 99 0.695251 6 Li px - 72 0.641682 5 Li pz 128 -0.631615 7 Li px - 69 0.619577 5 Li s 127 -0.616446 7 Li s - 103 0.578839 6 Li px 105 -0.572790 6 Li pz + 53 -1.443275 4 H s 33 1.432206 2 H s + 101 -0.730675 6 Li pz 99 0.715254 6 Li px + 72 0.619008 5 Li pz 128 -0.603419 7 Li px + 69 0.595635 5 Li s 103 0.594916 6 Li px + 105 -0.580420 6 Li pz 127 -0.579154 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.290593D-02 - MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.295977D-02 + MO Center= -6.6D-01, -1.5D+00, -6.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.684894 1 Li s 102 -5.864447 6 Li s - 73 -2.796434 5 Li s 131 -2.803585 7 Li s - 103 0.895965 6 Li px 105 0.894133 6 Li pz - 15 0.889290 1 Li px 17 0.878920 1 Li pz - 98 0.877378 6 Li s 150 -0.802443 8 H s + 14 11.680606 1 Li s 102 -5.286210 6 Li s + 73 -3.153432 5 Li s 131 -3.163437 7 Li s + 98 1.112305 6 Li s 15 0.866277 1 Li px + 17 0.857123 1 Li pz 105 0.804486 6 Li pz + 103 0.795397 6 Li px 10 -0.722296 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.118858D-02 - MO Center= -1.0D+00, 8.0D-01, -1.0D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.090956D-02 + MO Center= -1.4D+00, 8.0D-01, -1.4D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.944639 6 Li s 73 -3.825130 5 Li s - 131 -3.829540 7 Li s 14 1.521406 1 Li s - 98 1.131260 6 Li s 104 1.111404 6 Li py - 43 -0.935506 3 H s 150 0.828956 8 H s - 76 -0.769962 5 Li pz 132 -0.766383 7 Li px + 102 5.159291 6 Li s 73 -3.517018 5 Li s + 131 -3.501424 7 Li s 104 1.048460 6 Li py + 43 -0.957174 3 H s 150 0.910750 8 H s + 98 0.887556 6 Li s 103 -0.754975 6 Li px + 105 -0.748772 6 Li pz 76 -0.724656 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.677528D-02 - MO Center= -3.2D-01, -2.0D+00, -3.1D-01, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.625510D-02 + MO Center= -1.9D-01, -1.9D+00, -2.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.485004 1 Li s 102 -3.070250 6 Li s - 10 1.000291 1 Li s 73 -0.921256 5 Li s - 131 -0.924690 7 Li s 16 0.857897 1 Li py - 104 -0.848496 6 Li py 74 0.708969 5 Li px - 134 0.704541 7 Li pz 150 -0.652146 8 H s + 102 -3.337049 6 Li s 14 3.116577 1 Li s + 104 -0.867268 6 Li py 10 0.858415 1 Li s + 16 0.766610 1 Li py 74 0.701625 5 Li px + 73 -0.653634 5 Li s 134 0.649820 7 Li pz + 150 -0.652266 8 H s 33 0.519154 2 H s - Vector 22 Occ=0.000000D+00 E=-6.569099D-02 - MO Center= -1.9D+00, 1.7D+00, -1.9D+00, r^2= 4.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.551572D-02 + MO Center= -2.0D+00, 1.7D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.960947 5 Li s 131 -1.946495 7 Li s - 69 -1.411615 5 Li s 127 1.408413 7 Li s - 74 -0.731619 5 Li px 134 0.724755 7 Li pz - 133 -0.432809 7 Li py 75 0.426928 5 Li py - 129 -0.392672 7 Li py 71 0.390403 5 Li py + 131 -2.254097 7 Li s 73 2.188142 5 Li s + 69 -1.438987 5 Li s 127 1.441587 7 Li s + 134 0.827491 7 Li pz 74 -0.786637 5 Li px + 71 0.400612 5 Li py 75 0.390966 5 Li py + 129 -0.382728 7 Li py 133 -0.377273 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.306525D-02 - MO Center= 4.6D-01, 5.1D-01, 4.7D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.292961D-02 + MO Center= 4.3D-01, 6.6D-01, 4.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.500278 6 Li pz 103 1.475743 6 Li px - 17 1.341430 1 Li pz 15 -1.320028 1 Li px - 76 -1.087028 5 Li pz 132 1.089493 7 Li px - 74 -0.994678 5 Li px 134 0.997816 7 Li pz - 101 -0.807981 6 Li pz 99 0.795043 6 Li px + 105 -1.442967 6 Li pz 103 1.417114 6 Li px + 17 1.296736 1 Li pz 15 -1.283530 1 Li px + 132 1.124143 7 Li px 76 -1.106771 5 Li pz + 74 -0.919543 5 Li px 131 0.901781 7 Li s + 134 0.904629 7 Li pz 73 -0.858000 5 Li s - Vector 24 Occ=0.000000D+00 E=-6.064162D-02 - MO Center= -2.8D-01, 1.1D+00, -2.8D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.041234D-02 + MO Center= -4.4D-01, 1.1D+00, -4.4D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.125549 1 Li s 73 -7.244965 5 Li s - 131 -7.238363 7 Li s 10 4.153845 1 Li s - 76 -1.855875 5 Li pz 132 -1.843500 7 Li px - 134 1.580780 7 Li pz 74 1.559469 5 Li px - 69 -1.467000 5 Li s 127 -1.464404 7 Li s + 14 13.342380 1 Li s 73 -6.907067 5 Li s + 131 -6.885093 7 Li s 10 4.314276 1 Li s + 76 -1.816763 5 Li pz 132 -1.793260 7 Li px + 69 -1.558017 5 Li s 127 -1.557613 7 Li s + 134 1.511394 7 Li pz 74 1.494236 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.796139D-02 - MO Center= 1.6D+00, -1.8D+00, 1.5D+00, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-5.804215D-02 + MO Center= 1.2D+00, -1.6D+00, 1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.636230 1 Li s 73 -4.253710 5 Li s - 131 -4.239862 7 Li s 98 -2.268791 6 Li s - 16 1.139394 1 Li py 102 -1.087731 6 Li s - 103 1.044705 6 Li px 105 1.024689 6 Li pz - 33 0.960245 2 H s 53 0.961489 4 H s + 14 9.693254 1 Li s 73 -5.673534 5 Li s + 131 -5.661693 7 Li s 98 -1.928093 6 Li s + 102 1.698916 6 Li s 16 1.503497 1 Li py + 134 1.076315 7 Li pz 74 1.054286 5 Li px + 53 0.867219 4 H s 33 0.861004 2 H s - Vector 26 Occ=0.000000D+00 E=-5.519351D-02 - MO Center= -1.2D+00, -1.1D-01, -1.2D+00, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.478689D-02 + MO Center= -7.3D-01, -1.5D-01, -7.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.114803 6 Li s 14 -8.866922 1 Li s - 131 -7.152434 7 Li s 73 -6.941581 5 Li s - 105 -3.779042 6 Li pz 103 -3.741915 6 Li px - 15 -3.409625 1 Li px 17 -3.102518 1 Li pz - 16 2.376567 1 Li py 98 2.254300 6 Li s + 102 23.411035 6 Li s 14 -9.808871 1 Li s + 131 -6.808196 7 Li s 73 -6.620698 5 Li s + 105 -3.940446 6 Li pz 103 -3.920726 6 Li px + 15 -3.392187 1 Li px 17 -3.122650 1 Li pz + 98 2.512891 6 Li s 10 -2.417933 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.439764D-02 - MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.398166D-02 + MO Center= -1.1D+00, -2.7D+00, -1.0D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.200750 1 Li pz 15 3.909622 1 Li px - 73 -3.446958 5 Li s 131 2.924230 7 Li s - 103 -1.762256 6 Li px 105 1.514339 6 Li pz - 132 -1.045729 7 Li px 76 0.948141 5 Li pz - 102 0.839567 6 Li s 128 -0.695013 7 Li px + 17 -4.281656 1 Li pz 15 4.040334 1 Li px + 73 -3.734829 5 Li s 131 3.293885 7 Li s + 103 -1.719670 6 Li px 105 1.515247 6 Li pz + 132 -0.963827 7 Li px 76 0.869362 5 Li pz + 128 -0.708082 7 Li px 72 0.701584 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.895099D-02 - MO Center= 6.9D-01, -1.7D+00, 6.7D-01, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-4.863193D-02 + MO Center= 6.0D-01, -1.6D+00, 6.0D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.818905 1 Li s 102 -2.835878 6 Li s - 104 1.394630 6 Li py 16 1.359881 1 Li py - 75 -1.065233 5 Li py 133 -1.053759 7 Li py - 150 -0.977294 8 H s 131 -0.774340 7 Li s - 98 -0.726617 6 Li s 73 -0.718289 5 Li s + 102 3.579650 6 Li s 14 -2.621649 1 Li s + 104 -1.296952 6 Li py 75 1.141987 5 Li py + 133 1.133474 7 Li py 150 0.880545 8 H s + 16 -0.856928 1 Li py 98 0.812083 6 Li s + 132 -0.790150 7 Li px 76 -0.781744 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.746310D-02 - MO Center= -2.1D-01, -1.4D+00, -2.4D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.689349D-02 + MO Center= -2.2D-01, -1.3D+00, -2.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.122326 7 Li s 133 -1.108044 7 Li py - 75 1.097094 5 Li py 134 1.095294 7 Li pz - 74 -1.080328 5 Li px 76 1.058782 5 Li pz - 132 -1.054778 7 Li px 73 1.032315 5 Li s - 15 0.767707 1 Li px 17 -0.754953 1 Li pz + 15 1.216227 1 Li px 75 1.220198 5 Li py + 133 -1.218428 7 Li py 17 -1.181098 1 Li pz + 132 -1.050416 7 Li px 76 1.020839 5 Li pz + 134 0.907093 7 Li pz 74 -0.892553 5 Li px + 69 -0.572180 5 Li s 127 0.561640 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.654944D-02 - MO Center= -1.7D+00, -1.8D+00, -1.6D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.579438D-02 + MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.895923 1 Li s 73 -9.360073 5 Li s - 131 -9.351964 7 Li s 16 3.890254 1 Li py - 15 2.780960 1 Li px 17 2.770222 1 Li pz - 102 2.576656 6 Li s 76 -2.185702 5 Li pz - 132 -2.166566 7 Li px 33 -1.014918 2 H s + 14 19.260654 1 Li s 73 -9.554013 5 Li s + 131 -9.596246 7 Li s 16 4.271732 1 Li py + 17 2.938199 1 Li pz 15 2.914059 1 Li px + 76 -2.119242 5 Li pz 132 -2.091330 7 Li px + 10 0.979218 1 Li s 104 0.981864 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.844945D-02 - MO Center= -3.8D-01, -1.2D+00, -3.8D-01, r^2= 6.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.843868D-02 + MO Center= -3.4D-01, -1.3D+00, -3.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.711020 5 Li s 131 -27.765456 7 Li s - 17 9.776999 1 Li pz 15 -9.642406 1 Li px - 134 4.856901 7 Li pz 74 -4.805987 5 Li px - 75 -4.032016 5 Li py 133 4.009305 7 Li py - 69 2.924252 5 Li s 127 -2.924336 7 Li s + 73 27.429904 5 Li s 131 -27.427857 7 Li s + 17 9.761103 1 Li pz 15 -9.599056 1 Li px + 134 4.669362 7 Li pz 74 -4.628478 5 Li px + 75 -3.906314 5 Li py 133 3.878473 7 Li py + 69 3.007485 5 Li s 127 -3.007332 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.701302D-02 - MO Center= 4.3D-01, -1.3D+00, 4.3D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.612700D-02 + MO Center= 5.7D-01, -1.5D+00, 5.8D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.153659 1 Li s 73 -21.162305 5 Li s - 131 -21.100949 7 Li s 102 16.831780 6 Li s - 76 -3.976909 5 Li pz 132 -3.937996 7 Li px - 134 3.025322 7 Li pz 104 2.971614 6 Li py - 74 2.952964 5 Li px 75 2.927299 5 Li py + 14 25.138635 1 Li s 131 -20.668084 7 Li s + 73 -20.467695 5 Li s 102 16.670853 6 Li s + 76 -4.069295 5 Li pz 132 -4.058771 7 Li px + 104 3.084709 6 Li py 134 2.756582 7 Li pz + 75 2.734333 5 Li py 133 2.731213 7 Li py - Vector 33 Occ=0.000000D+00 E=-3.372080D-02 - MO Center= -8.8D-01, -6.5D-01, -8.6D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-3.317702D-02 + MO Center= -9.1D-01, -5.0D-01, -9.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.865060 1 Li s 102 -16.582257 6 Li s - 73 -12.589280 5 Li s 131 -12.643978 7 Li s - 16 6.169997 1 Li py 74 4.283253 5 Li px - 134 4.289568 7 Li pz 15 2.651027 1 Li px - 17 2.658844 1 Li pz 104 -2.332460 6 Li py + 14 44.275309 1 Li s 102 -14.567827 6 Li s + 131 -14.335029 7 Li s 73 -14.235972 5 Li s + 16 6.325676 1 Li py 74 4.465456 5 Li px + 134 4.474338 7 Li pz 15 2.390795 1 Li px + 17 2.398666 1 Li pz 104 -2.015539 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.123360D-02 - MO Center= 1.6D+00, -1.9D+00, 1.6D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.126829D-02 + MO Center= 1.5D+00, -1.6D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.341376 6 Li pz 103 4.301104 6 Li px - 74 -2.479228 5 Li px 134 2.468969 7 Li pz - 73 -1.978801 5 Li s 131 1.965625 7 Li s - 17 1.675342 1 Li pz 15 -1.611581 1 Li px - 101 1.397537 6 Li pz 99 -1.379005 6 Li px + 105 -4.157685 6 Li pz 103 4.125989 6 Li px + 134 2.727630 7 Li pz 74 -2.707228 5 Li px + 17 2.163526 1 Li pz 15 -2.043753 1 Li px + 101 1.357976 6 Li pz 99 -1.346804 6 Li px + 53 1.134008 4 H s 33 -1.105911 2 H s - Vector 35 Occ=0.000000D+00 E=-2.825762D-02 - MO Center= -9.4D-01, -9.3D-01, -9.3D-01, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.767444D-02 + MO Center= -1.3D+00, -8.8D-01, -1.2D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.487849 1 Li s 102 -26.174132 6 Li s - 73 -8.763849 5 Li s 131 -7.858965 7 Li s - 15 7.456729 1 Li px 17 7.148062 1 Li pz - 103 5.100777 6 Li px 105 4.953011 6 Li pz - 10 -3.098776 1 Li s 76 -1.818151 5 Li pz + 14 41.116818 1 Li s 102 -23.421951 6 Li s + 73 -10.082696 5 Li s 15 7.402808 1 Li px + 131 -6.853054 7 Li s 17 6.537772 1 Li pz + 103 4.632354 6 Li px 105 4.280543 6 Li pz + 10 -3.495221 1 Li s 76 -2.168891 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.740946D-02 - MO Center= -1.2D+00, 1.2D+00, -1.1D+00, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-2.675182D-02 + MO Center= -1.2D+00, 1.2D+00, -1.2D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.339187 7 Li s 73 29.182108 5 Li s - 17 6.076296 1 Li pz 76 6.060700 5 Li pz - 132 -6.061919 7 Li px 15 -5.789082 1 Li px - 75 -4.061200 5 Li py 133 4.026225 7 Li py - 134 3.907079 7 Li pz 74 -3.788342 5 Li px + 131 -31.205112 7 Li s 73 30.421666 5 Li s + 17 7.023564 1 Li pz 132 -6.292628 7 Li px + 15 -6.256041 1 Li px 76 6.155967 5 Li pz + 75 -4.252619 5 Li py 133 4.251611 7 Li py + 134 4.047947 7 Li pz 74 -3.865596 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.380429D-02 - MO Center= 1.4D+00, -7.5D-01, 1.4D+00, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.324455D-02 + MO Center= -4.8D-01, -1.3D-01, -5.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.152109 6 Li s 73 -7.521997 5 Li s - 131 -7.476725 7 Li s 14 -5.806671 1 Li s - 10 5.593861 1 Li s 69 -4.507742 5 Li s - 127 -4.497822 7 Li s 103 -4.429779 6 Li px - 105 -4.356253 6 Li pz 98 -2.214233 6 Li s + 14 36.601118 1 Li s 102 -27.437918 6 Li s + 10 10.310141 1 Li s 131 -4.818433 7 Li s + 73 -4.598746 5 Li s 15 4.569171 1 Li px + 17 4.574931 1 Li pz 103 4.419328 6 Li px + 105 4.350664 6 Li pz 69 -3.865882 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.339849D-02 - MO Center= 3.0D-01, -5.8D-01, 2.8D-01, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.288764D-02 + MO Center= 2.6D+00, -1.1D+00, 2.5D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.461218 1 Li s 102 -42.513330 6 Li s - 10 8.875357 1 Li s 103 7.292976 6 Li px - 105 7.176952 6 Li pz 15 5.593659 1 Li px - 17 5.551460 1 Li pz 11 2.522586 1 Li px - 13 2.497838 1 Li pz 104 -2.050267 6 Li py + 102 35.092268 6 Li s 14 -20.865941 1 Li s + 103 -6.966096 6 Li px 131 -6.925133 7 Li s + 73 -6.806550 5 Li s 105 -6.818971 6 Li pz + 69 -3.085174 5 Li s 127 -3.004295 7 Li s + 15 -2.973659 1 Li px 17 -2.884956 1 Li pz - Vector 39 Occ=0.000000D+00 E=-2.012994D-02 - MO Center= -1.0D-01, 1.4D+00, -1.0D-01, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.935183D-02 + MO Center= -1.0D-01, 1.4D+00, -6.1D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.891070 7 Li s 73 15.794878 5 Li s - 17 7.241239 1 Li pz 15 -7.082744 1 Li px - 69 -4.996784 5 Li s 127 4.992272 7 Li s - 75 -3.401068 5 Li py 133 3.382505 7 Li py - 134 3.174810 7 Li pz 13 -3.134449 1 Li pz + 73 16.748381 5 Li s 131 -16.792279 7 Li s + 17 7.697813 1 Li pz 15 -7.501883 1 Li px + 127 5.031965 7 Li s 69 -4.954693 5 Li s + 75 -3.527394 5 Li py 133 3.511394 7 Li py + 13 -3.257066 1 Li pz 134 3.264335 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.902264D-02 - MO Center= 1.0D+00, -5.6D-01, 9.9D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.871315D-02 + MO Center= 9.3D-01, -2.6D-01, 9.1D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.693050 1 Li s 102 -19.939403 6 Li s - 73 -12.886745 5 Li s 131 -12.899698 7 Li s - 98 -8.317059 6 Li s 16 5.379241 1 Li py - 15 4.854810 1 Li px 17 4.757742 1 Li pz - 99 3.300290 6 Li px 101 3.242461 6 Li pz + 14 50.597368 1 Li s 102 -25.810575 6 Li s + 73 -12.490760 5 Li s 131 -12.406601 7 Li s + 98 -7.746991 6 Li s 16 5.601616 1 Li py + 15 5.269902 1 Li px 17 5.124858 1 Li pz + 103 3.594434 6 Li px 105 3.578821 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.363860D-02 - MO Center= -6.2D-01, 2.8D-01, -6.1D-01, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.436719D-02 + MO Center= -6.8D-01, 2.8D-01, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.016482 6 Li s 73 -9.409735 5 Li s - 131 -9.343233 7 Li s 98 4.599153 6 Li s - 43 2.967564 3 H s 103 -2.730266 6 Li px - 105 -2.695594 6 Li pz 14 -2.127769 1 Li s - 15 -2.002354 1 Li px 17 -1.975997 1 Li pz + 102 22.895929 6 Li s 73 -10.540895 5 Li s + 131 -10.480881 7 Li s 98 4.357045 6 Li s + 103 -3.299762 6 Li px 105 -3.269639 6 Li pz + 43 3.207551 3 H s 14 -2.613934 1 Li s + 15 -2.168868 1 Li px 17 -2.117984 1 Li pz - Vector 42 Occ=0.000000D+00 E= 7.689278D-04 - MO Center= -4.5D-01, -1.6D+00, -4.6D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 6.754362D-04 + MO Center= -4.5D-01, -1.6D+00, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.407276 7 Li s 73 12.329391 5 Li s - 17 6.290942 1 Li pz 15 -6.142917 1 Li px - 75 -2.182867 5 Li py 133 2.188023 7 Li py - 33 -1.917536 2 H s 53 1.922054 4 H s - 134 1.546213 7 Li pz 74 -1.517479 5 Li px + 131 -13.211410 7 Li s 73 13.031814 5 Li s + 17 6.661678 1 Li pz 15 -6.485985 1 Li px + 133 2.287448 7 Li py 75 -2.272749 5 Li py + 53 2.083116 4 H s 33 -2.054150 2 H s + 134 1.610495 7 Li pz 74 -1.569737 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.455085D-03 - MO Center= -2.4D-01, -6.1D-01, -2.4D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 2.723381D-03 + MO Center= -1.2D-01, -6.7D-01, -1.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.478338 1 Li s 10 6.874700 1 Li s - 131 -5.800266 7 Li s 73 -5.771271 5 Li s - 69 -4.877465 5 Li s 127 -4.877929 7 Li s - 102 4.176394 6 Li s 98 -2.750455 6 Li s - 16 2.477333 1 Li py 53 2.100046 4 H s + 14 10.680624 1 Li s 10 7.151739 1 Li s + 131 -6.972331 7 Li s 73 -6.912767 5 Li s + 69 -4.893148 5 Li s 127 -4.903250 7 Li s + 102 4.300347 6 Li s 98 -2.893948 6 Li s + 16 2.649268 1 Li py 11 2.073557 1 Li px - Vector 44 Occ=0.000000D+00 E= 5.502368D-03 - MO Center= -1.4D-01, -7.0D-02, -1.2D-01, r^2= 5.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.497152D-03 + MO Center= -1.6D-01, -1.5D-01, -1.3D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.581770 1 Li s 73 -16.504988 5 Li s - 131 -16.368491 7 Li s 98 -3.346601 6 Li s - 76 -3.282629 5 Li pz 132 -3.244265 7 Li px - 10 2.993938 1 Li s 16 2.982038 1 Li py - 102 2.951018 6 Li s 134 2.666984 7 Li pz + 14 29.746690 1 Li s 73 -15.692340 5 Li s + 131 -15.613867 7 Li s 98 -3.286735 6 Li s + 76 -3.163011 5 Li pz 132 -3.145478 7 Li px + 10 2.797687 1 Li s 16 2.750194 1 Li py + 134 2.525515 7 Li pz 74 2.472811 5 Li px - Vector 45 Occ=0.000000D+00 E= 1.211817D-02 - MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.154919D-02 + MO Center= -8.5D-01, -1.8D+00, -8.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.587051 5 Li s 131 -4.567493 7 Li s - 33 -3.185874 2 H s 53 3.165176 4 H s - 13 1.659297 1 Li pz 11 -1.628977 1 Li px - 105 1.488313 6 Li pz 103 -1.438141 6 Li px - 75 -1.217621 5 Li py 133 1.216654 7 Li py + 73 5.865318 5 Li s 131 -5.850920 7 Li s + 33 -4.485577 2 H s 53 4.482730 4 H s + 13 1.907868 1 Li pz 11 -1.887294 1 Li px + 105 1.700638 6 Li pz 103 -1.635739 6 Li px + 76 1.090199 5 Li pz 132 -1.083715 7 Li px - Vector 46 Occ=0.000000D+00 E= 1.355660D-02 - MO Center= -2.0D-01, -8.6D-01, -2.4D-01, r^2= 2.7D+01 + Vector 46 Occ=0.000000D+00 E= 1.220958D-02 + MO Center= -3.9D-01, -5.8D-01, -4.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.400223 5 Li s 131 -8.212314 7 Li s - 33 -5.188366 2 H s 53 5.179913 4 H s - 69 -2.687147 5 Li s 127 2.573735 7 Li s - 15 -1.595944 1 Li px 76 1.603484 5 Li pz - 17 1.542915 1 Li pz 132 -1.528557 7 Li px + 73 4.702262 5 Li s 131 -4.697710 7 Li s + 53 3.222703 4 H s 33 -3.187201 2 H s + 69 -2.346703 5 Li s 127 2.269370 7 Li s + 134 1.101009 7 Li pz 15 -1.087979 1 Li px + 74 -1.077814 5 Li px 17 1.065879 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.510042D-02 - MO Center= 1.1D-01, 3.4D-01, 1.3D-01, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.517227D-02 + MO Center= 1.4D-01, 3.6D-01, 1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.370595 1 Li s 131 5.444776 7 Li s - 73 5.205273 5 Li s 14 -4.909890 1 Li s - 102 -4.921726 6 Li s 127 -3.540215 7 Li s - 98 -3.465274 6 Li s 69 -3.443864 5 Li s - 11 2.756978 1 Li px 13 2.698411 1 Li pz + 10 9.586179 1 Li s 14 -7.636707 1 Li s + 73 5.997435 5 Li s 131 5.779095 7 Li s + 69 -3.510256 5 Li s 127 -3.503646 7 Li s + 98 -3.450552 6 Li s 102 -3.385996 6 Li s + 11 2.690496 1 Li px 13 2.646574 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.169931D-02 - MO Center= -8.3D-01, -4.4D-01, -8.3D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.181838D-02 + MO Center= -9.3D-01, -4.7D-01, -9.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.635944 1 Li s 131 -6.285975 7 Li s - 73 -6.220512 5 Li s 98 -4.349651 6 Li s - 102 4.031929 6 Li s 69 -2.779412 5 Li s - 127 -2.773711 7 Li s 16 2.389596 1 Li py - 15 2.160898 1 Li px 17 2.157755 1 Li pz + 14 13.138241 1 Li s 131 -6.667554 7 Li s + 73 -6.413291 5 Li s 98 -3.942245 6 Li s + 69 -2.944421 5 Li s 127 -2.905847 7 Li s + 16 2.602270 1 Li py 17 2.502370 1 Li pz + 15 2.462782 1 Li px 102 2.139846 6 Li s - Vector 49 Occ=0.000000D+00 E= 2.729739D-02 - MO Center= 3.0D-01, -9.8D-01, 3.2D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.795424D-02 + MO Center= 4.0D-01, -8.6D-01, 4.1D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.026566 6 Li s 98 -13.847059 6 Li s - 14 -10.034067 1 Li s 131 -6.018837 7 Li s - 73 -5.820613 5 Li s 10 5.470670 1 Li s - 103 -3.620707 6 Li px 105 -3.517735 6 Li pz - 33 3.028662 2 H s 53 2.981395 4 H s + 102 22.404240 6 Li s 98 -13.806053 6 Li s + 14 -12.269928 1 Li s 10 5.369092 1 Li s + 131 -5.119808 7 Li s 73 -4.927630 5 Li s + 103 -3.705881 6 Li px 105 -3.613483 6 Li pz + 99 2.947352 6 Li px 43 -2.925562 3 H s - Vector 50 Occ=0.000000D+00 E= 2.857509D-02 - MO Center= 3.6D-01, -8.0D-01, 3.4D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.823847D-02 + MO Center= 3.5D-01, -8.0D-01, 3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.960617 5 Li s 131 -7.870748 7 Li s - 105 2.809086 6 Li pz 103 -2.737894 6 Li px - 69 -2.701079 5 Li s 127 2.681256 7 Li s - 101 -2.067881 6 Li pz 99 1.995349 6 Li px - 76 1.945611 5 Li pz 132 -1.943873 7 Li px + 73 8.094542 5 Li s 131 -7.943552 7 Li s + 105 2.779058 6 Li pz 103 -2.722890 6 Li px + 127 2.689598 7 Li s 69 -2.674465 5 Li s + 101 -2.063725 6 Li pz 99 1.992681 6 Li px + 76 1.961985 5 Li pz 132 -1.949896 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.629841D-02 - MO Center= -5.0D-01, -3.8D-01, -4.1D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.573006D-02 + MO Center= -4.1D-01, -4.1D-01, -3.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.988136 1 Li s 131 -6.367155 7 Li s - 10 -5.682969 1 Li s 73 -4.970130 5 Li s - 33 4.852916 2 H s 53 4.703829 4 H s - 98 2.175004 6 Li s 69 -2.159995 5 Li s - 16 2.034312 1 Li py 127 -1.939336 7 Li s + 14 5.557357 1 Li s 33 4.498823 2 H s + 10 -4.465870 1 Li s 53 4.427686 4 H s + 131 -3.952093 7 Li s 73 -3.249132 5 Li s + 69 -2.217697 5 Li s 127 -2.104484 7 Li s + 98 1.972560 6 Li s 100 1.886819 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.685345D-02 - MO Center= -6.4D-01, -7.8D-03, -7.0D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.653640D-02 + MO Center= -7.1D-01, 7.8D-02, -7.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.327222 5 Li s 131 -25.023735 7 Li s - 17 7.019120 1 Li pz 15 -6.928325 1 Li px - 127 3.954966 7 Li s 74 -3.892050 5 Li px - 134 3.878681 7 Li pz 69 -3.852714 5 Li s - 75 -3.280324 5 Li py 133 3.213092 7 Li py + 73 26.177012 5 Li s 131 -26.110488 7 Li s + 17 7.389003 1 Li pz 15 -7.286464 1 Li px + 127 4.074678 7 Li s 69 -4.001899 5 Li s + 134 3.984536 7 Li pz 74 -3.947947 5 Li px + 76 3.362363 5 Li pz 75 -3.335827 5 Li py - Vector 53 Occ=0.000000D+00 E= 3.971650D-02 - MO Center= -3.0D-01, -1.9D+00, -3.0D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.969444D-02 + MO Center= -3.0D-01, -1.8D+00, -3.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.254158 1 Li s 102 -12.641992 6 Li s - 73 -12.350560 5 Li s 131 -12.325519 7 Li s - 10 -4.892879 1 Li s 15 3.894130 1 Li px - 17 3.837049 1 Li pz 16 2.625976 1 Li py - 98 -2.634484 6 Li s 103 2.263507 6 Li px + 14 39.077982 1 Li s 73 -12.789287 5 Li s + 131 -12.785363 7 Li s 102 -12.574248 6 Li s + 10 -5.042659 1 Li s 15 3.721924 1 Li px + 17 3.670532 1 Li pz 16 2.912713 1 Li py + 33 2.881202 2 H s 53 2.855912 4 H s - Vector 54 Occ=0.000000D+00 E= 4.864203D-02 - MO Center= -5.3D-01, -9.1D-01, -5.2D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.879297D-02 + MO Center= -6.0D-01, -1.1D+00, -5.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.613795 1 Li s 10 -11.674417 1 Li s - 73 -9.392589 5 Li s 131 -9.412605 7 Li s - 69 4.534187 5 Li s 127 4.543562 7 Li s - 16 2.980239 1 Li py 102 -2.912959 6 Li s - 33 -2.659992 2 H s 53 -2.661732 4 H s + 14 25.290473 1 Li s 10 -11.851920 1 Li s + 73 -10.844282 5 Li s 131 -10.816468 7 Li s + 69 4.668260 5 Li s 127 4.674940 7 Li s + 16 3.292734 1 Li py 53 -2.753359 4 H s + 33 -2.712707 2 H s 102 -2.668060 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.420034D-02 - MO Center= -8.3D-01, -5.0D-01, -8.2D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.397480D-02 + MO Center= -7.5D-01, -5.0D-01, -7.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.654587 1 Li s 102 -11.528399 6 Li s - 10 3.700352 1 Li s 127 -3.689811 7 Li s - 69 -3.614244 5 Li s 98 3.606919 6 Li s - 12 3.118601 1 Li py 15 2.753788 1 Li px - 17 2.667911 1 Li pz 103 2.019009 6 Li px + 14 13.843260 1 Li s 102 -11.038875 6 Li s + 98 3.814161 6 Li s 10 3.750884 1 Li s + 127 -3.583812 7 Li s 69 -3.306815 5 Li s + 12 3.096878 1 Li py 15 2.694453 1 Li px + 17 2.469355 1 Li pz 103 1.990622 6 Li px - Vector 56 Occ=0.000000D+00 E= 5.874626D-02 - MO Center= 2.7D-01, -5.6D-01, 2.6D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.784887D-02 + MO Center= 2.3D-01, -4.4D-01, 2.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.339741 5 Li s 131 -10.390454 7 Li s - 33 -4.697376 2 H s 53 4.643529 4 H s - 69 -3.482374 5 Li s 127 3.428727 7 Li s - 76 2.187038 5 Li pz 132 -2.170848 7 Li px - 17 2.064816 1 Li pz 15 -1.988243 1 Li px + 131 -11.696067 7 Li s 73 11.453005 5 Li s + 33 -4.753823 2 H s 53 4.568234 4 H s + 69 -4.010725 5 Li s 127 3.824288 7 Li s + 17 2.691345 1 Li pz 15 -2.447194 1 Li px + 76 2.261731 5 Li pz 132 -2.262086 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.688224D-02 - MO Center= -4.4D-01, -4.5D-01, -4.4D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 6.753802D-02 + MO Center= -6.0D-01, -6.9D-01, -6.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.093105 2 H s 53 8.093406 4 H s - 102 -5.382787 6 Li s 98 -3.702579 6 Li s - 69 -3.337644 5 Li s 73 3.350743 5 Li s - 127 -3.321598 7 Li s 131 3.257657 7 Li s - 43 -2.953807 3 H s 150 2.882626 8 H s + 33 7.774772 2 H s 53 7.796339 4 H s + 102 -3.290453 6 Li s 127 -3.265298 7 Li s + 69 -3.242148 5 Li s 73 3.160009 5 Li s + 131 3.130550 7 Li s 98 -2.899558 6 Li s + 14 -2.632583 1 Li s 43 -2.603052 3 H s - Vector 58 Occ=0.000000D+00 E= 7.018850D-02 - MO Center= -8.5D-01, -8.4D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.208224D-02 + MO Center= -8.6D-01, -8.9D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.548914 5 Li s 131 -5.498170 7 Li s - 69 -4.958585 5 Li s 127 4.959295 7 Li s - 13 -3.290289 1 Li pz 11 3.265691 1 Li px - 17 2.954512 1 Li pz 15 -2.854812 1 Li px - 70 1.857108 5 Li px 130 -1.864229 7 Li pz + 73 -4.839221 5 Li s 131 4.733270 7 Li s + 69 4.658245 5 Li s 127 -4.622895 7 Li s + 13 3.406954 1 Li pz 11 -3.363795 1 Li px + 17 -2.836013 1 Li pz 15 2.727331 1 Li px + 70 -1.829354 5 Li px 130 1.838137 7 Li pz - Vector 59 Occ=0.000000D+00 E= 7.127469D-02 - MO Center= 1.4D-01, 1.4D+00, 1.4D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 7.364707D-02 + MO Center= 2.3D-01, 1.8D+00, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.951287 6 Li s 14 -21.889114 1 Li s - 43 4.301908 3 H s 150 -4.292777 8 H s - 103 -3.956590 6 Li px 105 -3.907755 6 Li pz - 15 -2.749577 1 Li px 17 -2.686816 1 Li pz - 149 2.143535 8 H s 10 -2.066547 1 Li s + 102 24.939877 6 Li s 14 -21.121574 1 Li s + 43 4.852381 3 H s 150 -4.823130 8 H s + 103 -3.956711 6 Li px 105 -3.908446 6 Li pz + 15 -2.753354 1 Li px 17 -2.682273 1 Li pz + 149 2.367953 8 H s 42 -2.307371 3 H s - Vector 60 Occ=0.000000D+00 E= 9.353810D-02 - MO Center= 3.1D-01, -7.9D-01, 3.0D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.154034D-02 + MO Center= 2.8D-01, -7.5D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.307897 1 Li s 98 -7.244886 6 Li s - 10 5.820758 1 Li s 73 -4.552262 5 Li s - 131 -4.544198 7 Li s 69 -2.940410 5 Li s - 127 -2.944205 7 Li s 33 2.885669 2 H s - 53 2.871999 4 H s 99 2.319853 6 Li px + 14 12.860236 1 Li s 98 -7.214962 6 Li s + 10 6.319593 1 Li s 73 -4.906451 5 Li s + 131 -4.876053 7 Li s 127 -3.174542 7 Li s + 69 -3.158207 5 Li s 33 2.776413 2 H s + 53 2.746057 4 H s 99 2.312245 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.155460D-01 - MO Center= -2.6D-01, -5.7D-01, -2.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.171805D-01 + MO Center= -2.3D-01, -5.7D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.517545 1 Li s 102 -3.343383 6 Li s - 33 0.987047 2 H s 53 0.988117 4 H s - 143 -0.696510 7 Li dxz 15 0.681035 1 Li px - 85 -0.683905 5 Li dxz 17 0.669938 1 Li pz - 94 -0.667026 6 Li s 103 0.576138 6 Li px + 14 3.708546 1 Li s 102 -3.023793 6 Li s + 53 0.994795 4 H s 33 0.955229 2 H s + 15 0.686981 1 Li px 127 -0.689682 7 Li s + 69 -0.669840 5 Li s 17 0.666296 1 Li pz + 85 -0.668514 5 Li dxz 143 -0.665523 7 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.187229D-01 - MO Center= -4.4D-01, -2.6D-01, -4.4D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.180210D-01 + MO Center= -5.1D-01, -2.6D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.038610 4 H s 52 -1.031947 4 H s - 32 1.025573 2 H s 33 -1.015446 2 H s - 131 0.658577 7 Li s 73 -0.654559 5 Li s - 13 0.585494 1 Li pz 11 -0.567659 1 Li px - 83 -0.524099 5 Li dxx 146 0.516121 7 Li dzz + 33 1.044611 2 H s 53 -1.033171 4 H s + 52 0.954436 4 H s 32 -0.929667 2 H s + 131 -0.704004 7 Li s 73 0.692236 5 Li s + 13 -0.597379 1 Li pz 11 0.586001 1 Li px + 146 -0.531189 7 Li dzz 83 0.523137 5 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.356226D-01 - MO Center= -4.0D-01, -7.0D-01, -6.0D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.357577D-01 + MO Center= -1.2D-02, -7.8D-01, 4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.009048 1 Li s 98 -3.273662 6 Li s - 33 2.910578 2 H s 127 -2.301769 7 Li s - 69 -2.017590 5 Li s 102 1.753641 6 Li s - 14 -1.677300 1 Li s 11 1.160724 1 Li px - 99 1.142557 6 Li px 6 -1.082293 1 Li s + 53 -4.106476 4 H s 33 3.820820 2 H s + 73 -1.041871 5 Li s 131 1.004581 7 Li s + 13 -0.963734 1 Li pz 11 0.808161 1 Li px + 52 0.675243 4 H s 32 -0.663713 2 H s + 69 0.611027 5 Li s 113 -0.609732 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.356893D-01 - MO Center= -9.1D-02, -8.1D-01, 9.7D-02, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.363296D-01 + MO Center= -4.8D-01, -7.2D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.574125 4 H s 33 -3.695432 2 H s - 10 1.147319 1 Li s 69 -1.111040 5 Li s - 73 1.068270 5 Li s 131 -1.036304 7 Li s - 13 1.015104 1 Li pz 101 0.749587 6 Li pz - 98 -0.736669 6 Li s 95 -0.638924 6 Li px + 10 4.907826 1 Li s 98 -3.150419 6 Li s + 14 -2.295751 1 Li s 33 2.099669 2 H s + 127 -2.080510 7 Li s 69 -2.002198 5 Li s + 102 1.888982 6 Li s 53 1.440793 4 H s + 99 1.069645 6 Li px 6 -1.035504 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.695848D-01 - MO Center= 9.1D-02, -4.8D-01, -6.6D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.685553D-01 + MO Center= -2.0D-01, -4.2D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.965572 4 H s 131 -2.410969 7 Li s - 33 -1.723673 2 H s 10 1.468319 1 Li s - 73 1.260646 5 Li s 65 -0.845207 5 Li s - 102 0.821853 6 Li s 86 -0.812872 5 Li dyy - 15 -0.707472 1 Li px 130 0.695666 7 Li pz + 53 2.202795 4 H s 131 -2.011780 7 Li s + 33 -1.805723 2 H s 73 1.636667 5 Li s + 15 -0.753049 1 Li px 17 0.751363 1 Li pz + 86 -0.713064 5 Li dyy 142 -0.688333 7 Li dxy + 65 -0.684262 5 Li s 87 0.664864 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.697498D-01 - MO Center= -5.6D-01, -6.4D-01, 2.0D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.691533D-01 + MO Center= -3.0D-01, -6.2D-01, -8.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.481125 1 Li s 33 2.684145 2 H s - 102 2.546864 6 Li s 73 -2.388988 5 Li s - 98 -1.944666 6 Li s 69 -1.886722 5 Li s - 127 -1.849127 7 Li s 12 1.356784 1 Li py - 14 1.217747 1 Li s 131 -1.186060 7 Li s + 10 5.034860 1 Li s 102 2.446218 6 Li s + 69 -2.023887 5 Li s 33 2.003390 2 H s + 73 -1.984338 5 Li s 98 -1.983895 6 Li s + 127 -1.978729 7 Li s 53 1.564825 4 H s + 131 -1.564398 7 Li s 12 1.504564 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.764443D-01 - MO Center= -1.3D-01, -4.3D-01, -1.3D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.761326D-01 + MO Center= -1.3D-01, -4.3D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.824804 5 Li s 131 -1.821434 7 Li s - 33 -0.871712 2 H s 53 0.866783 4 H s - 85 -0.820589 5 Li dxz 143 0.822289 7 Li dxz - 17 0.812966 1 Li pz 15 -0.804036 1 Li px - 84 -0.734539 5 Li dxy 145 0.733828 7 Li dyz + 131 -1.744110 7 Li s 73 1.711787 5 Li s + 17 0.833408 1 Li pz 15 -0.826312 1 Li px + 143 0.774466 7 Li dxz 85 -0.767686 5 Li dxz + 145 0.735836 7 Li dyz 84 -0.722578 5 Li dxy + 116 -0.684895 6 Li dyz 113 0.666176 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.083645D-01 - MO Center= -2.4D-01, -8.8D-01, -2.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.076421D-01 + MO Center= -1.5D-01, -1.0D+00, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.339891 1 Li s 14 2.087782 1 Li s - 69 -1.816652 5 Li s 127 -1.797286 7 Li s - 33 1.403503 2 H s 73 -1.389618 5 Li s - 53 1.379685 4 H s 131 -1.386336 7 Li s - 98 -1.328958 6 Li s 11 1.234463 1 Li px + 10 4.383629 1 Li s 14 2.227047 1 Li s + 69 -2.012713 5 Li s 127 -1.967034 7 Li s + 33 1.641296 2 H s 53 1.613397 4 H s + 73 -1.468153 5 Li s 131 -1.470588 7 Li s + 98 -1.329982 6 Li s 11 1.218400 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.119827D-01 - MO Center= -4.4D-01, -8.2D-01, -4.5D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.127761D-01 + MO Center= -6.3D-01, -8.2D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.964626 2 H s 53 -1.973047 4 H s - 84 -1.030359 5 Li dxy 145 1.035037 7 Li dyz - 69 -1.011701 5 Li s 127 1.016594 7 Li s - 9 -0.819401 1 Li pz 7 0.806104 1 Li px - 17 -0.766143 1 Li pz 15 0.758510 1 Li px + 53 2.133190 4 H s 33 -1.381887 2 H s + 127 -1.349387 7 Li s 145 -1.085459 7 Li dyz + 84 1.024708 5 Li dxy 69 0.946962 5 Li s + 7 -0.895474 1 Li px 9 0.837712 1 Li pz + 17 0.825996 1 Li pz 131 -0.788742 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.132436D-01 - MO Center= 3.7D-02, -1.0D+00, 3.9D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.129379D-01 + MO Center= 1.0D-01, -8.4D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.985942 2 H s 53 2.988829 4 H s - 14 2.950595 1 Li s 127 -1.872384 7 Li s - 69 -1.861123 5 Li s 98 -1.486997 6 Li s - 73 -1.379069 5 Li s 131 -1.373435 7 Li s - 94 -1.334190 6 Li s 114 1.339928 6 Li dxz + 14 2.983511 1 Li s 33 2.711253 2 H s + 53 2.244711 4 H s 69 -1.545467 5 Li s + 127 -1.256628 7 Li s 114 1.200511 6 Li dxz + 73 -1.161438 5 Li s 94 -1.080104 6 Li s + 98 -0.990053 6 Li s 131 -0.994083 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.237996D-01 - MO Center= 2.9D-01, -1.1D+00, 2.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.232787D-01 + MO Center= 3.3D-01, -1.1D+00, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.106146 6 Li s 102 -3.399064 6 Li s - 73 2.340296 5 Li s 131 2.339508 7 Li s - 33 -1.749185 2 H s 53 -1.735581 4 H s - 69 -1.721093 5 Li s 127 -1.721713 7 Li s - 14 -1.398053 1 Li s 10 1.266013 1 Li s + 98 5.118422 6 Li s 102 -3.049173 6 Li s + 131 2.366059 7 Li s 73 2.336970 5 Li s + 53 -1.823299 4 H s 33 -1.798021 2 H s + 127 -1.801771 7 Li s 14 -1.788354 1 Li s + 69 -1.776628 5 Li s 10 1.587862 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.365990D-01 - MO Center= -7.7D-01, -1.4D+00, -7.7D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.394036D-01 + MO Center= -7.4D-01, -1.4D+00, -7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.980086 2 H s 53 -1.967869 4 H s - 32 1.903855 2 H s 52 -1.903335 4 H s - 73 -1.417811 5 Li s 131 1.421473 7 Li s - 24 1.317679 1 Li dxx 29 -1.313007 1 Li dzz - 127 -0.893250 7 Li s 97 -0.881101 6 Li pz + 32 1.705435 2 H s 52 -1.675148 4 H s + 33 1.447063 2 H s 53 -1.374098 4 H s + 24 1.351719 1 Li dxx 29 -1.346542 1 Li dzz + 73 -1.175227 5 Li s 131 1.158053 7 Li s + 127 -0.720795 7 Li s 69 0.716430 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.492505D-01 - MO Center= -7.6D-03, -1.0D+00, -1.2D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.484389D-01 + MO Center= -7.4D-02, -9.7D-01, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.877588 1 Li s 98 -4.587566 6 Li s - 33 3.742373 2 H s 53 3.719020 4 H s - 102 -2.042086 6 Li s 10 -1.980301 1 Li s - 73 -1.765818 5 Li s 131 -1.768006 7 Li s - 6 -1.744414 1 Li s 32 1.334317 2 H s + 14 5.565397 1 Li s 98 -4.000753 6 Li s + 33 3.260428 2 H s 53 3.271357 4 H s + 102 -2.433015 6 Li s 10 -1.998343 1 Li s + 6 -1.729157 1 Li s 131 -1.470140 7 Li s + 73 -1.421316 5 Li s 7 -1.275431 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.592025D-01 - MO Center= 1.6D-01, -7.3D-01, 1.6D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.592076D-01 + MO Center= 1.4D-01, -7.1D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.258328 7 Li s 69 2.242983 5 Li s - 33 1.826486 2 H s 53 -1.829030 4 H s - 131 1.219089 7 Li s 73 -1.208432 5 Li s - 87 -1.084161 5 Li dyz 142 1.081468 7 Li dxy - 116 1.056597 6 Li dyz 113 -1.049178 6 Li dxy + 127 -2.133808 7 Li s 69 2.121299 5 Li s + 33 1.691372 2 H s 53 -1.641017 4 H s + 73 -1.115095 5 Li s 131 1.089256 7 Li s + 116 1.058598 6 Li dyz 113 -1.051342 6 Li dxy + 87 -1.032389 5 Li dyz 142 1.034732 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.839656D-01 - MO Center= -4.1D-01, -6.3D-01, -4.1D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.833799D-01 + MO Center= 2.1D-03, -8.3D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.692174 1 Li s 102 -4.625228 6 Li s - 10 4.071661 1 Li s 33 -2.418029 2 H s - 53 -2.416926 4 H s 73 -2.114123 5 Li s - 131 -2.119865 7 Li s 12 1.327973 1 Li py - 25 1.141656 1 Li dxy 28 1.134579 1 Li dyz + 10 6.351321 1 Li s 53 -3.176242 4 H s + 33 -3.147637 2 H s 102 -3.107954 6 Li s + 52 -2.843792 4 H s 32 -2.793724 2 H s + 11 1.487137 1 Li px 94 1.485009 6 Li s + 13 1.468137 1 Li pz 14 1.433150 1 Li s - Vector 76 Occ=0.000000D+00 E= 2.841645D-01 - MO Center= -2.6D-01, -1.1D+00, -2.7D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.859550D-01 + MO Center= -6.4D-01, -7.6D-01, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.075424 1 Li s 10 -4.928072 1 Li s - 32 3.383267 2 H s 52 3.385821 4 H s - 73 -3.338200 5 Li s 131 -3.346303 7 Li s - 33 2.720773 2 H s 53 2.721279 4 H s - 94 -1.801215 6 Li s 98 1.556101 6 Li s + 14 11.553945 1 Li s 131 -3.820912 7 Li s + 73 -3.793571 5 Li s 102 -3.661762 6 Li s + 52 1.907889 4 H s 32 1.896550 2 H s + 98 1.445833 6 Li s 27 1.352304 1 Li dyy + 15 1.203540 1 Li px 17 1.196674 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.142777D-01 - MO Center= 2.7D-01, -1.0D+00, 2.7D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.152014D-01 + MO Center= 2.8D-01, -1.0D+00, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.198126 6 Li s 14 9.135904 1 Li s - 10 -5.189716 1 Li s 94 5.168402 6 Li s - 98 4.297854 6 Li s 95 -3.809256 6 Li px - 97 -3.695540 6 Li pz 6 -3.236217 1 Li s - 7 -3.222532 1 Li px 9 -3.166406 1 Li pz + 14 9.409762 1 Li s 102 -9.159647 6 Li s + 10 -5.286252 1 Li s 94 5.053717 6 Li s + 98 4.375083 6 Li s 95 -3.795736 6 Li px + 97 -3.615555 6 Li pz 6 -3.362146 1 Li s + 7 -3.244620 1 Li px 9 -3.194433 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.209060D-01 - MO Center= 1.0D-01, -9.0D-01, 6.6D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.209073D-01 + MO Center= 1.5D-01, -8.7D-01, 5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.536623 4 H s 32 5.501412 2 H s - 73 -4.903020 5 Li s 131 4.809190 7 Li s - 33 3.808911 2 H s 53 -3.814002 4 H s - 97 -2.997675 6 Li pz 95 2.937241 6 Li px - 65 2.563151 5 Li s 123 -2.486846 7 Li s + 52 -5.293027 4 H s 32 5.192107 2 H s + 73 -4.964067 5 Li s 131 4.528192 7 Li s + 53 -3.129465 4 H s 33 3.090158 2 H s + 97 -2.616231 6 Li pz 95 2.580532 6 Li px + 65 2.524091 5 Li s 123 -2.210262 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.238330D-01 - MO Center= -7.3D-02, 1.3D+00, -4.9D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.217252D-01 + MO Center= -6.4D-03, 1.2D+00, 3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.320515 6 Li s 131 -3.098024 7 Li s - 73 -2.973532 5 Li s 14 2.295512 1 Li s - 123 1.848587 7 Li s 65 1.793710 5 Li s - 127 1.620507 7 Li s 69 1.575286 5 Li s - 42 -1.381056 3 H s 26 1.296680 1 Li dxz + 131 -3.490770 7 Li s 102 3.416406 6 Li s + 73 -2.898221 5 Li s 14 2.605538 1 Li s + 123 1.717642 7 Li s 10 -1.521369 1 Li s + 127 1.503421 7 Li s 65 1.432301 5 Li s + 42 -1.360882 3 H s 26 1.330078 1 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.437401D-01 - MO Center= 9.4D-02, -3.5D-01, 9.7D-02, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.433865D-01 + MO Center= 1.6D-01, -3.1D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.927040 6 Li s 14 -6.699079 1 Li s - 26 2.827555 1 Li dxz 94 -2.594009 6 Li s - 98 -2.598734 6 Li s 95 1.976752 6 Li px - 97 1.964829 6 Li pz 7 1.733431 1 Li px - 9 1.716752 1 Li pz 114 -1.543190 6 Li dxz + 102 8.318420 6 Li s 14 -5.377419 1 Li s + 26 2.725172 1 Li dxz 94 -2.583330 6 Li s + 98 -2.496408 6 Li s 95 1.840408 6 Li px + 97 1.831598 6 Li pz 69 1.591784 5 Li s + 127 1.583005 7 Li s 7 1.535776 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.605728D-01 - MO Center= -5.7D-01, -2.8D-01, -8.0D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.603099D-01 + MO Center= 9.9D-01, 2.3D-01, -2.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.447274 5 Li s 131 -8.464328 7 Li s - 65 -3.072758 5 Li s 123 2.801435 7 Li s - 69 -2.729416 5 Li s 127 2.605389 7 Li s - 17 2.367965 1 Li pz 9 -2.268079 1 Li pz - 15 -2.245695 1 Li px 7 2.134630 1 Li px + 131 6.524804 7 Li s 73 -5.916090 5 Li s + 14 -5.264790 1 Li s 102 4.168085 6 Li s + 65 3.965137 5 Li s 69 2.406200 5 Li s + 9 2.376762 1 Li pz 17 -2.234691 1 Li pz + 66 -1.793218 5 Li px 86 -1.797942 5 Li dyy - Vector 82 Occ=0.000000D+00 E= 3.612603D-01 - MO Center= -6.3D-01, 2.8D-01, -3.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.604921D-01 + MO Center= -2.0D+00, 1.5D-01, 1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.681404 1 Li s 102 -5.491890 6 Li s - 123 -2.672829 7 Li s 65 -2.348644 5 Li s - 6 -1.845917 1 Li s 98 1.755465 6 Li s - 144 1.359906 7 Li dyy 127 -1.266434 7 Li s - 86 1.224075 5 Li dyy 141 1.139674 7 Li dxx + 73 7.945624 5 Li s 131 -7.484926 7 Li s + 14 -4.218488 1 Li s 123 4.081257 7 Li s + 102 3.361953 6 Li s 7 2.614145 1 Li px + 127 2.616238 7 Li s 15 -2.476634 1 Li px + 126 -2.046832 7 Li pz 144 -1.805521 7 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.678301D-01 - MO Center= -4.3D-01, -3.8D-01, -4.3D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.685797D-01 + MO Center= -6.6D-01, -7.0D-01, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.290480 5 Li s 131 -5.303322 7 Li s - 123 1.104278 7 Li s 52 -1.091315 4 H s - 65 -1.095317 5 Li s 32 1.079413 2 H s - 76 1.025726 5 Li pz 132 -1.023321 7 Li px - 66 0.893761 5 Li px 126 -0.896359 7 Li pz + 73 2.439034 5 Li s 131 -2.393446 7 Li s + 11 -1.112690 1 Li px 13 1.117923 1 Li pz + 127 -1.118223 7 Li s 69 1.094489 5 Li s + 52 -0.928166 4 H s 32 0.920183 2 H s + 130 0.913505 7 Li pz 70 -0.895397 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.821144D-01 - MO Center= -1.1D-01, -9.5D-01, -1.0D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.820862D-01 + MO Center= -1.5D-01, -8.8D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.226759 1 Li s 102 -3.497276 6 Li s - 94 -2.064487 6 Li s 32 1.850507 2 H s - 52 1.836283 4 H s 98 -1.674492 6 Li s - 73 -1.280878 5 Li s 131 -1.283531 7 Li s - 6 1.019682 1 Li s 124 -0.879915 7 Li px + 14 5.569733 1 Li s 102 -3.265119 6 Li s + 32 1.794871 2 H s 94 -1.788056 6 Li s + 52 1.751575 4 H s 98 -1.564304 6 Li s + 6 1.159032 1 Li s 131 -1.088411 7 Li s + 73 -1.075162 5 Li s 124 -0.888349 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.883713D-01 - MO Center= 1.4D-01, -6.2D-01, 9.9D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.833379D-01 + MO Center= 1.7D-01, -6.6D-01, 8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.031362 2 H s 53 -1.000549 4 H s - 9 0.806864 1 Li pz 7 -0.788931 1 Li px - 66 -0.771270 5 Li px 126 0.765284 7 Li pz - 28 0.702969 1 Li dyz 25 -0.692291 1 Li dxy - 87 -0.639901 5 Li dyz 142 0.634872 7 Li dxy + 28 -0.781612 1 Li dyz 25 0.766473 1 Li dxy + 66 0.770301 5 Li px 33 -0.756937 2 H s + 9 -0.750726 1 Li pz 53 0.744042 4 H s + 126 -0.732391 7 Li pz 7 0.728119 1 Li px + 142 -0.558933 7 Li dxy 87 0.538153 5 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.955052D-01 - MO Center= -2.5D-01, -9.6D-01, -2.2D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.941611D-01 + MO Center= -3.1D-01, -1.0D+00, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.704376 6 Li s 102 -1.370599 6 Li s - 53 1.301707 4 H s 33 1.280140 2 H s - 98 1.154319 6 Li s 115 -1.060425 6 Li dyy - 69 -0.915700 5 Li s 127 -0.910298 7 Li s - 73 0.868585 5 Li s 131 0.866430 7 Li s + 94 -1.928154 6 Li s 14 1.819588 1 Li s + 73 -1.459556 5 Li s 131 -1.430844 7 Li s + 98 -1.416567 6 Li s 33 -1.334307 2 H s + 53 -1.333152 4 H s 102 1.275729 6 Li s + 115 1.177698 6 Li dyy 69 0.967337 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.979466D-01 - MO Center= -9.6D-02, 2.2D-02, -8.1D-02, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.969762D-01 + MO Center= -1.6D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -0.880741 7 Li py 67 0.868908 5 Li py - 131 -0.830888 7 Li s 73 0.824949 5 Li s - 97 -0.685528 6 Li pz 95 0.648029 6 Li px - 127 0.637815 7 Li s 69 -0.606313 5 Li s - 33 -0.592020 2 H s 121 0.583220 7 Li py + 73 1.203915 5 Li s 131 -1.187452 7 Li s + 67 0.750440 5 Li py 125 -0.750759 7 Li py + 95 0.733126 6 Li px 97 -0.731582 6 Li pz + 69 -0.724219 5 Li s 127 0.718946 7 Li s + 63 -0.626894 5 Li py 121 0.628626 7 Li py - Vector 88 Occ=0.000000D+00 E= 4.013250D-01 - MO Center= -1.2D-01, -8.9D-01, -1.4D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.028779D-01 + MO Center= -2.2D-01, -7.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.325356 1 Li s 10 -4.808915 1 Li s - 6 -3.914982 1 Li s 102 -3.132895 6 Li s - 131 -2.881453 7 Li s 73 -2.857835 5 Li s - 112 2.269634 6 Li dxx 7 -2.245813 1 Li px - 117 2.236198 6 Li dzz 9 -2.197901 1 Li pz + 14 9.848633 1 Li s 10 -4.558067 1 Li s + 102 -3.773441 6 Li s 6 -3.730591 1 Li s + 131 -2.846240 7 Li s 73 -2.770907 5 Li s + 7 -2.310487 1 Li px 9 -2.265689 1 Li pz + 112 2.173118 6 Li dxx 117 2.142611 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.175322D-01 - MO Center= -1.3D-01, 3.5D-01, -1.2D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.174697D-01 + MO Center= -1.5D-02, 2.1D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.918945 1 Li s 73 -3.849711 5 Li s - 131 -3.833834 7 Li s 26 -1.817024 1 Li dxz - 98 -1.695466 6 Li s 6 -1.627471 1 Li s - 7 -1.529994 1 Li px 9 -1.480308 1 Li pz - 112 1.388285 6 Li dxx 117 1.391776 6 Li dzz + 14 8.194363 1 Li s 73 -3.659622 5 Li s + 131 -3.602982 7 Li s 26 -1.884503 1 Li dxz + 98 -1.721523 6 Li s 9 -1.684750 1 Li pz + 7 -1.634332 1 Li px 6 -1.518722 1 Li s + 10 -1.416153 1 Li s 112 1.406285 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.205456D-01 - MO Center= -2.5D-01, -4.1D-01, -2.7D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.213673D-01 + MO Center= -4.8D-01, -4.5D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.148903 6 Li px 97 -2.135652 6 Li pz - 32 2.081899 2 H s 52 -2.039843 4 H s - 9 1.956618 1 Li pz 7 -1.897150 1 Li px - 66 -1.808271 5 Li px 126 1.810003 7 Li pz - 33 1.653944 2 H s 53 -1.651730 4 H s + 7 2.799619 1 Li px 9 -2.722382 1 Li pz + 126 -2.138333 7 Li pz 66 2.066585 5 Li px + 146 2.054217 7 Li dzz 83 -1.978986 5 Li dxx + 97 1.776449 6 Li pz 53 1.754508 4 H s + 33 -1.709316 2 H s 125 -1.631126 7 Li py - Vector 91 Occ=0.000000D+00 E= 4.242079D-01 - MO Center= 7.4D-01, -1.3D+00, 7.4D-01, r^2= 8.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.224895D-01 + MO Center= 7.0D-01, -1.3D+00, 6.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.072817 6 Li s 96 -1.552847 6 Li py - 52 -1.518597 4 H s 32 -1.479273 2 H s - 97 -1.382137 6 Li pz 26 -1.371210 1 Li dxz - 95 -1.355640 6 Li px 131 -1.218781 7 Li s - 73 -1.209303 5 Li s 92 1.109349 6 Li py + 102 2.004740 6 Li s 26 -1.779548 1 Li dxz + 73 -1.758414 5 Li s 131 -1.649786 7 Li s + 95 -1.592107 6 Li px 32 -1.574523 2 H s + 96 -1.518476 6 Li py 6 -1.490428 1 Li s + 52 -1.448630 4 H s 97 -1.444388 6 Li pz - Vector 92 Occ=0.000000D+00 E= 4.357431D-01 - MO Center= -1.2D-01, -1.6D-01, -1.3D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.329384D-01 + MO Center= 1.7D-02, -2.9D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.255143 1 Li px 9 -3.267734 1 Li pz - 52 -2.236375 4 H s 32 2.198618 2 H s - 146 2.029399 7 Li dzz 83 -1.981990 5 Li dxx - 123 -1.981869 7 Li s 65 1.961177 5 Li s - 28 -1.656376 1 Li dyz 141 1.636624 7 Li dxx + 52 -2.975240 4 H s 32 2.934416 2 H s + 9 -2.827084 1 Li pz 7 2.803896 1 Li px + 97 -1.743016 6 Li pz 95 1.727341 6 Li px + 65 1.575881 5 Li s 123 -1.576873 7 Li s + 146 1.554085 7 Li dzz 83 -1.521204 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.390827D-01 - MO Center= -7.1D-01, -8.5D-01, -7.0D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.381540D-01 + MO Center= -6.4D-01, -7.9D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.890671 1 Li s 73 -4.316370 5 Li s - 131 -4.336216 7 Li s 8 -2.213858 1 Li py - 26 1.991556 1 Li dxz 102 -1.843809 6 Li s - 32 -1.749280 2 H s 52 -1.677773 4 H s - 15 1.332297 1 Li px 17 1.331199 1 Li pz + 14 11.431288 1 Li s 131 -4.435749 7 Li s + 73 -4.411387 5 Li s 102 -2.171365 6 Li s + 8 -2.156050 1 Li py 32 -2.088577 2 H s + 52 -2.076333 4 H s 26 2.017779 1 Li dxz + 33 1.418658 2 H s 15 1.366131 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.533956D-01 - MO Center= -5.3D-01, -1.0D+00, -5.4D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.534579D-01 + MO Center= -5.8D-01, -1.2D+00, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.995912 4 H s 32 2.940029 2 H s - 29 2.229092 1 Li dzz 24 2.206932 1 Li dxx - 95 2.064322 6 Li px 97 2.055638 6 Li pz - 112 -2.023620 6 Li dxx 117 -2.023836 6 Li dzz - 10 -1.680912 1 Li s 67 1.668659 5 Li py + 52 2.934259 4 H s 32 2.827162 2 H s + 29 2.142938 1 Li dzz 24 2.116288 1 Li dxx + 95 1.941576 6 Li px 97 1.923407 6 Li pz + 112 -1.874746 6 Li dxx 117 -1.866957 6 Li dzz + 10 -1.841853 1 Li s 67 1.594357 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.674153D-01 - MO Center= -2.3D-01, -9.4D-03, -2.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.652927D-01 + MO Center= -2.4D-01, 1.9D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.280520 4 H s 32 3.246831 2 H s - 24 -2.879485 1 Li dxx 29 -2.862639 1 Li dzz - 6 2.771889 1 Li s 7 -2.320466 1 Li px - 9 -2.296436 1 Li pz 102 2.123816 6 Li s - 114 1.718972 6 Li dxz 27 -1.613275 1 Li dyy + 24 -2.969311 1 Li dxx 29 -2.964595 1 Li dzz + 32 2.906107 2 H s 52 2.832594 4 H s + 6 2.737125 1 Li s 7 -2.270381 1 Li px + 9 -2.263343 1 Li pz 27 -1.702291 1 Li dyy + 114 1.663003 6 Li dxz 102 1.579194 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.755572D-01 - MO Center= 1.9D-02, -6.8D-02, 3.4D-02, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.703807D-01 + MO Center= 6.4D-02, -4.0D-02, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.730080 2 H s 52 -4.686547 4 H s - 73 2.690211 5 Li s 131 -2.702500 7 Li s - 53 1.949132 4 H s 33 -1.920630 2 H s - 69 -1.635948 5 Li s 127 1.630581 7 Li s - 9 -1.330467 1 Li pz 7 1.308899 1 Li px + 32 4.307709 2 H s 52 -4.304777 4 H s + 73 2.804713 5 Li s 131 -2.779944 7 Li s + 53 2.303797 4 H s 33 -2.282598 2 H s + 69 -1.786938 5 Li s 127 1.788998 7 Li s + 7 1.016614 1 Li px 51 0.979288 4 H s - Vector 97 Occ=0.000000D+00 E= 5.033742D-01 - MO Center= 2.3D-01, 6.3D-01, 2.3D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.057147D-01 + MO Center= 2.5D-01, 6.8D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.370033 7 Li s 73 2.331998 5 Li s - 68 -1.708924 5 Li pz 124 1.693754 7 Li px - 7 1.557483 1 Li px 9 -1.499952 1 Li pz - 33 1.451865 2 H s 53 -1.426045 4 H s - 52 1.353426 4 H s 32 -1.323366 2 H s + 131 -2.577095 7 Li s 73 2.521372 5 Li s + 68 -1.713061 5 Li pz 7 1.687378 1 Li px + 124 1.692246 7 Li px 9 -1.635581 1 Li pz + 33 1.423134 2 H s 53 -1.361015 4 H s + 88 -1.264809 5 Li dzz 141 1.261120 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.103612D-01 + MO Center= 1.1D-01, 1.1D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.631501 1 Li s 102 -3.102183 6 Li s + 10 -2.366753 1 Li s 42 2.153391 3 H s + 95 2.106169 6 Li px 97 2.096180 6 Li pz + 149 -1.859296 8 H s 117 -1.724173 6 Li dzz + 43 -1.714904 3 H s 112 -1.721084 6 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.276634D-01 + MO Center= 9.2D-02, 9.6D-01, 1.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.455875 6 Li s 14 -4.700853 1 Li s + 53 3.063556 4 H s 33 3.021823 2 H s + 98 -2.748196 6 Li s 149 2.033975 8 H s + 8 2.016349 1 Li py 43 1.785843 3 H s + 69 -1.714899 5 Li s 127 -1.707344 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.620559D-01 + MO Center= -6.2D-02, 4.4D-01, -8.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.646199 1 Li s 102 -6.574773 6 Li s + 98 -3.669142 6 Li s 53 3.081079 4 H s + 33 3.046919 2 H s 42 2.683000 3 H s + 43 -2.664990 3 H s 150 2.601335 8 H s + 149 -2.434452 8 H s 6 2.312039 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.772500D-01 + MO Center= -6.8D-01, -1.2D+00, -6.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.506278 1 Li pz 7 2.431871 1 Li px + 33 1.848584 2 H s 123 1.791511 7 Li s + 53 -1.753783 4 H s 65 -1.749783 5 Li s + 28 -1.360804 1 Li dyz 25 1.343272 1 Li dxy + 73 -1.280179 5 Li s 131 1.252469 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.108254D-01 + MO Center= -2.4D-02, -5.7D-01, -2.6D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.598540 6 Li s 102 2.810449 6 Li s + 131 -2.579645 7 Li s 73 -2.559578 5 Li s + 14 2.506609 1 Li s 6 2.389958 1 Li s + 29 -2.103344 1 Li dzz 24 -2.089105 1 Li dxx + 112 -2.093397 6 Li dxx 117 -2.086200 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.482719D-01 + MO Center= 4.6D-01, -1.1D+00, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.644099 4 H s 32 3.352220 2 H s + 97 -1.229246 6 Li pz 65 1.188111 5 Li s + 123 -1.011288 7 Li s 95 0.953156 6 Li px + 117 0.924496 6 Li dzz 112 -0.885887 6 Li dxx + 33 -0.794428 2 H s 69 -0.785851 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.522254D-01 + MO Center= 5.4D-03, -1.0D+00, 3.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.094802 6 Li s 14 2.345165 1 Li s + 32 -1.964961 2 H s 10 1.697418 1 Li s + 95 -1.386029 6 Li px 102 -1.368245 6 Li s + 9 -1.302071 1 Li pz 52 -1.279396 4 H s + 7 -1.247925 1 Li px 98 -1.217594 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.849125D-01 + MO Center= -1.8D-01, -1.3D+00, -2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.630039 1 Li pz 7 2.610598 1 Li px + 32 1.894332 2 H s 52 -1.889182 4 H s + 29 -1.529198 1 Li dzz 24 1.519763 1 Li dxx + 69 1.025600 5 Li s 127 -1.028728 7 Li s + 25 1.019999 1 Li dxy 28 -1.022244 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.086259D-01 + MO Center= 2.2D-01, 1.7D+00, 2.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.903449 1 Li s 32 1.021417 2 H s + 102 -1.016163 6 Li s 52 0.994002 4 H s + 9 -0.784069 1 Li pz 7 -0.766829 1 Li px + 41 0.696325 3 H s 6 -0.673930 1 Li s + 10 -0.603312 1 Li s 154 0.570383 8 H px + + Vector 107 Occ=0.000000D+00 E= 8.161335D-01 + MO Center= 1.4D-01, 1.6D-02, 2.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.286668 7 Li s 65 -1.151658 5 Li s + 131 -0.686980 7 Li s 117 0.641996 6 Li dzz + 142 -0.634163 7 Li dxy 73 0.627393 5 Li s + 112 -0.617635 6 Li dxx 32 -0.601875 2 H s + 37 0.599717 2 H px 87 0.582562 5 Li dyz + + Vector 108 Occ=0.000000D+00 E= 8.258008D-01 + MO Center= 8.9D-02, 2.9D-01, 4.0D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.372174 2 H s 52 2.320280 4 H s + 98 1.851054 6 Li s 65 -1.654532 5 Li s + 123 -1.569307 7 Li s 53 -1.302180 4 H s + 33 -1.241016 2 H s 10 -1.225587 1 Li s + 102 -1.092751 6 Li s 87 0.667557 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.317443D-01 + MO Center= 3.5D-01, 2.0D+00, 2.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.433323 4 H s 32 -1.048500 2 H s + 65 -0.751874 5 Li s 49 0.745944 3 H pz + 156 -0.737069 8 H pz 47 -0.702917 3 H px + 154 0.698698 8 H px 87 0.537107 5 Li dyz + 7 -0.512419 1 Li px 123 0.506343 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.406579D-01 + MO Center= 3.1D-01, 2.2D+00, 3.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.387039 6 Li s 10 -1.168114 1 Li s + 98 1.139579 6 Li s 155 1.071858 8 H py + 48 -1.032122 3 H py 102 -0.932534 6 Li s + 32 -0.854936 2 H s 52 -0.803066 4 H s + 95 -0.773557 6 Li px 97 -0.738720 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.813011D-01 + MO Center= 1.7D-01, -3.9D-01, 1.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.999492 6 Li s 115 -1.054015 6 Li dyy + 65 -1.035248 5 Li s 33 1.016348 2 H s + 53 0.998153 4 H s 123 -0.995655 7 Li s + 32 -0.649113 2 H s 37 -0.616348 2 H px + 59 -0.618686 4 H pz 117 -0.568671 6 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.127546D+00 + MO Center= -7.2D-01, -5.5D-03, -4.3D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.103920 7 Li dyz 78 -1.003142 5 Li dxy + 137 0.714998 7 Li dxz 79 -0.679022 5 Li dxz + 65 -0.668095 5 Li s 123 0.663934 7 Li s + 145 -0.543489 7 Li dyz 84 0.486841 5 Li dxy + 33 -0.431489 2 H s 53 0.405058 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.129084D+00 + MO Center= -4.1D-01, 1.9D-02, -6.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.037709 1 Li s 78 -1.276031 5 Li dxy + 6 -1.188026 1 Li s 139 -1.191133 7 Li dyz + 10 0.980042 1 Li s 73 -0.928519 5 Li s + 131 -0.928042 7 Li s 84 0.718105 5 Li dxy + 145 0.678240 7 Li dyz 79 -0.620112 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.139570D+00 + MO Center= -4.5D-01, -1.1D-02, -6.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.887629 5 Li dxz 137 -0.859192 7 Li dxz + 77 0.538891 5 Li dxx 140 -0.521471 7 Li dzz + 85 -0.471148 5 Li dxz 143 0.453396 7 Li dxz + 81 -0.430297 5 Li dyz 80 -0.411099 5 Li dyy + 136 0.402579 7 Li dxy 138 0.393312 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.146697D+00 + MO Center= -3.6D-01, -3.0D-01, -1.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.330597 1 Li s 10 1.941385 1 Li s + 14 -1.230400 1 Li s 98 -0.973975 6 Li s + 137 -0.924375 7 Li dxz 79 -0.880690 5 Li dxz + 27 -0.721088 1 Li dyy 143 0.579527 7 Li dxz + 85 0.560449 5 Li dxz 7 0.528521 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.158157D+00 + MO Center= 2.3D-01, -9.0D-01, 1.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.987307 1 Li s 10 2.762251 1 Li s + 65 -1.702153 5 Li s 27 -1.671685 1 Li dyy + 123 -1.640722 7 Li s 98 -1.566425 6 Li s + 24 -1.408849 1 Li dxx 29 -1.405441 1 Li dzz + 94 -1.394045 6 Li s 69 -1.308940 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162061D+00 + MO Center= 1.3D-01, -6.2D-01, 2.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.237441 6 Li s 102 -1.497334 6 Li s + 33 -1.481916 2 H s 53 -1.369402 4 H s + 10 1.247214 1 Li s 115 -0.929628 6 Li dyy + 98 0.856782 6 Li s 32 -0.769196 2 H s + 73 0.710829 5 Li s 52 -0.693543 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.163630D+00 + MO Center= -1.6D-01, -3.6D-01, -2.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.465999 4 H s 33 1.342164 2 H s + 52 -0.932501 4 H s 9 -0.917506 1 Li pz + 7 0.907789 1 Li px 32 0.857851 2 H s + 78 0.693961 5 Li dxy 139 -0.668987 7 Li dyz + 84 -0.643238 5 Li dxy 145 0.623398 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.169676D+00 + MO Center= 5.6D-01, -1.2D+00, 3.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.980919 6 Li s 65 2.147519 5 Li s + 98 2.073124 6 Li s 123 1.698216 7 Li s + 53 -1.202560 4 H s 115 -1.196223 6 Li dyy + 33 -1.069318 2 H s 14 -0.936685 1 Li s + 112 -0.919703 6 Li dxx 107 0.826360 6 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.172505D+00 + MO Center= -3.1D-01, -4.3D-01, -1.6D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.208486 7 Li s 65 2.939185 5 Li s + 73 -1.823619 5 Li s 131 1.757716 7 Li s + 127 -1.210283 7 Li s 69 1.172477 5 Li s + 52 -1.143369 4 H s 32 1.097095 2 H s + 141 0.921576 7 Li dxx 142 0.853987 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.182382D+00 + MO Center= 7.9D-01, -7.5D-01, -4.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.334927 6 Li s 6 -1.252183 1 Li s + 114 1.117604 6 Li dxz 108 -1.060578 6 Li dxz + 115 -0.966819 6 Li dyy 107 0.807076 6 Li dxy + 14 0.759114 1 Li s 117 -0.737109 6 Li dzz + 102 -0.685385 6 Li s 82 -0.653668 5 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.182543D+00 + MO Center= -5.3D-01, -5.7D-01, 7.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.031908 6 Li s 110 1.016216 6 Li dyz + 116 -0.799401 6 Li dyz 135 -0.735575 7 Li dxx + 69 -0.727466 5 Li s 141 0.606065 7 Li dxx + 107 -0.594262 6 Li dxy 138 0.587681 7 Li dyy + 6 -0.565385 1 Li s 131 -0.557647 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.195079D+00 + MO Center= -6.7D-01, -9.6D-01, -6.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.303017 6 Li s 98 -1.548123 6 Li s + 112 -1.356283 6 Li dxx 117 -1.348544 6 Li dzz + 33 1.147645 2 H s 53 1.096540 4 H s + 10 -0.993030 1 Li s 115 -0.918256 6 Li dyy + 14 0.861982 1 Li s 73 -0.774452 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.196737D+00 + MO Center= 3.9D-01, -9.8D-01, 2.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.686936 7 Li s 65 1.673883 5 Li s + 110 0.994070 6 Li dyz 107 -0.988836 6 Li dxy + 86 -0.832929 5 Li dyy 52 0.820587 4 H s + 144 0.814615 7 Li dyy 32 -0.792394 2 H s + 82 -0.785833 5 Li dzz 53 0.767358 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.213009D+00 + MO Center= -5.0D-01, -8.9D-01, -4.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.602561 6 Li s 123 -2.754997 7 Li s + 65 -2.729712 5 Li s 98 1.843681 6 Li s + 102 -1.452203 6 Li s 6 -1.436659 1 Li s + 26 -1.332064 1 Li dxz 69 -1.100119 5 Li s + 127 -1.098755 7 Li s 115 -1.091684 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.251293D+00 + MO Center= -8.2D-01, -1.2D+00, -7.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.924334 1 Li s 19 -1.185112 1 Li dxy + 94 -0.972772 6 Li s 32 0.947679 2 H s + 22 -0.925112 1 Li dyz 33 -0.808673 2 H s + 25 0.783640 1 Li dxy 52 0.640999 4 H s + 21 0.577495 1 Li dyy 95 0.568666 6 Li px + + Vector 127 Occ=0.000000D+00 E= 1.254133D+00 + MO Center= -8.2D-01, -1.3D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.765738 7 Li s 65 1.711396 5 Li s + 53 -1.281369 4 H s 52 1.255199 4 H s + 131 1.132095 7 Li s 33 1.113971 2 H s + 73 -1.103098 5 Li s 32 -1.053236 2 H s + 22 -1.019081 1 Li dyz 28 1.022101 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.284748D+00 + MO Center= -7.8D-01, -1.1D+00, -7.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.631833 6 Li s 6 -1.630492 1 Li s + 20 1.555941 1 Li dxz 10 -1.525933 1 Li s + 112 -1.366580 6 Li dxx 117 -1.364631 6 Li dzz + 115 -1.316039 6 Li dyy 26 -1.139090 1 Li dxz + 69 0.960311 5 Li s 127 0.962276 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.322240D+00 + MO Center= 2.7D-01, 2.6D+00, 2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.063475 3 H s 148 -6.065248 8 H s + 47 2.670803 3 H px 49 2.666458 3 H pz + 154 2.662415 8 H px 156 2.658355 8 H pz + 65 -1.871606 5 Li s 123 -1.830365 7 Li s + 102 -1.624212 6 Li s 14 1.539526 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.330602D+00 + MO Center= -9.1D-01, -1.2D+00, -9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.278732 7 Li s 65 2.222902 5 Li s + 28 1.447244 1 Li dyz 25 -1.427092 1 Li dxy + 9 1.351554 1 Li pz 7 -1.320314 1 Li px + 22 -1.159462 1 Li dyz 19 1.141634 1 Li dxy + 73 -0.831597 5 Li s 131 0.829519 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.370931D+00 + MO Center= 8.5D-02, -5.0D-01, 4.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.811412 8 H s 41 1.762713 3 H s + 14 1.526881 1 Li s 65 1.332422 5 Li s + 123 1.291726 7 Li s 102 -1.121666 6 Li s + 81 0.942315 5 Li dyz 136 0.923910 7 Li dxy + 6 -0.829552 1 Li s 47 0.813999 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.420735D+00 + MO Center= 2.5D-01, -1.0D+00, 2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.519036 5 Li s 123 -3.467214 7 Li s + 83 -1.422454 5 Li dxx 146 1.411780 7 Li dzz + 86 -1.276115 5 Li dyy 144 1.260270 7 Li dyy + 88 -1.207563 5 Li dzz 141 1.189712 7 Li dxx + 80 -0.821453 5 Li dyy 138 0.807547 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.482510D+00 + MO Center= -3.7D-01, -5.7D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.143686 7 Li s 65 11.944718 5 Li s + 6 10.720103 1 Li s 94 9.637369 6 Li s + 141 -4.123482 7 Li dxx 88 -4.059852 5 Li dzz + 144 -4.047986 7 Li dyy 146 -4.044268 7 Li dzz + 83 -3.971761 5 Li dxx 86 -3.983256 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.502228D+00 + MO Center= -5.4D-01, 3.7D-02, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.470179 5 Li s 123 -15.340889 7 Li s + 88 -5.122657 5 Li dzz 141 5.077183 7 Li dxx + 83 -5.048236 5 Li dxx 86 -5.065799 5 Li dyy + 144 5.018316 7 Li dyy 146 5.008808 7 Li dzz + 61 -2.670145 5 Li s 77 -2.666835 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.537221D+00 + MO Center= 6.1D-01, -1.0D+00, 5.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.659385 6 Li s 65 -8.219563 5 Li s + 123 -8.178825 7 Li s 112 -7.002837 6 Li dxx + 117 -6.987308 6 Li dzz 115 -6.433365 6 Li dyy + 109 -3.567649 6 Li dyy 90 -3.455508 6 Li s + 106 -3.181569 6 Li dxx 111 -3.192287 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.595002D+00 + MO Center= -8.0D-01, -1.2D+00, -7.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.671921 1 Li s 24 -7.417043 1 Li dxx + 29 -7.418112 1 Li dzz 27 -6.899992 1 Li dyy + 65 -6.604876 5 Li s 123 -6.620659 7 Li s + 94 -5.345413 6 Li s 2 -3.628434 1 Li s + 21 -3.630795 1 Li dyy 18 -3.419170 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.242774D+00 + MO Center= 4.2D-01, 3.1D+00, 4.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.883050 1 Li s 73 -1.789201 5 Li s + 131 -1.793809 7 Li s 148 1.769823 8 H s + 147 -1.199555 8 H s 41 1.166299 3 H s + 149 -1.168207 8 H s 42 -1.068453 3 H s + 40 -1.042925 3 H s 65 -0.795861 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.348991D+00 + MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.206316 6 Li s 41 3.737841 3 H s + 148 -3.486683 8 H s 14 -3.019120 1 Li s + 42 -2.211243 3 H s 149 1.994401 8 H s + 43 1.741109 3 H s 150 -1.594093 8 H s + 40 -1.171924 3 H s 147 0.998465 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.363940D+00 + MO Center= 1.6D-01, -1.2D+00, 1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.822498 2 H s 52 2.821483 4 H s + 33 -1.982056 2 H s 53 -1.978030 4 H s + 31 -1.962986 2 H s 51 -1.961669 4 H s + 98 1.463453 6 Li s 30 1.153148 2 H s + 50 1.152129 4 H s 14 -1.008317 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.386126D+00 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.994512 2 H s 52 -2.996289 4 H s + 31 -1.983854 2 H s 51 1.985521 4 H s + 33 -1.487278 2 H s 53 1.486425 4 H s + 30 1.165086 2 H s 50 -1.165957 4 H s + 97 -0.577931 6 Li pz 95 0.570060 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.212339D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.622024 1 Li s 148 0.590448 8 H s + 41 0.567313 3 H s 44 0.523558 3 H px + 46 0.522599 3 H pz 151 -0.519888 8 H px + 153 -0.519366 8 H pz 123 -0.432150 7 Li s + 65 -0.425478 5 Li s 47 -0.405194 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.531192D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.606077 8 H px 153 -0.606887 8 H pz + 44 0.579551 3 H px 46 -0.580740 3 H pz + 131 0.477940 7 Li s 73 -0.473528 5 Li s + 127 -0.470618 7 Li s 69 0.467640 5 Li s + 154 -0.301171 8 H px 156 0.301635 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.549779D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.856986 8 H py 45 0.819538 3 H py + 98 -0.569411 6 Li s 102 0.556755 6 Li s + 6 -0.530080 1 Li s 155 -0.435623 8 H py + 48 -0.415973 3 H py 73 -0.401408 5 Li s + 131 -0.395441 7 Li s 27 0.357656 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.737941D+00 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.040551 2 H s 52 -1.044084 4 H s + 35 -0.809374 2 H py 55 0.809483 4 H py + 38 0.551089 2 H py 58 -0.551656 4 H py + 56 0.365595 4 H pz 34 -0.356274 2 H px + 65 0.346494 5 Li s 97 -0.345962 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.753857D+00 + MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.866082 2 H s 52 0.867150 4 H s + 94 -0.809834 6 Li s 35 -0.802079 2 H py + 55 -0.796417 4 H py 38 0.552675 2 H py + 58 0.549232 4 H py 95 0.460171 6 Li px + 65 -0.452389 5 Li s 97 0.449829 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813364D+00 + MO Center= 5.6D-02, -1.2D+00, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.523826 1 Li s 14 -1.051615 1 Li s + 36 -0.866515 2 H pz 54 -0.813848 4 H px + 32 -0.724781 2 H s 102 0.692165 6 Li s + 65 0.679167 5 Li s 52 -0.669837 4 H s + 123 0.659344 7 Li s 39 0.648499 2 H pz + + Vector 147 Occ=0.000000D+00 E= 3.817730D+00 + MO Center= 3.4D-01, 2.2D+00, 3.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.583732 3 H px 46 -0.583538 3 H pz + 151 -0.560069 8 H px 153 0.559876 8 H pz + 47 -0.423375 3 H px 49 0.423195 3 H pz + 54 -0.422134 4 H px 154 0.410347 8 H px + 156 -0.410071 8 H pz 36 0.387531 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.822833D+00 + MO Center= 2.3D-01, -4.1D-01, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.913894 4 H s 32 0.885753 2 H s + 54 -0.824957 4 H px 36 0.785900 2 H pz + 7 0.738002 1 Li px 9 -0.720777 1 Li pz + 57 0.626716 4 H px 39 -0.597071 2 H pz + 24 0.366578 1 Li dxx 29 -0.368397 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.829799D+00 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.920482 3 H py 152 -0.878718 8 H py + 48 -0.680473 3 H py 155 0.655007 8 H py + 98 0.638199 6 Li s 10 -0.477280 1 Li s + 14 0.381672 1 Li s 102 -0.372567 6 Li s + 65 0.350900 5 Li s 123 0.342728 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.949595D+00 + MO Center= 2.4D-01, -1.3D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.718414 6 Li s 56 0.826313 4 H pz + 34 0.786515 2 H px 59 -0.719167 4 H pz + 37 -0.683420 2 H px 65 -0.647912 5 Li s + 14 0.633780 1 Li s 123 -0.612441 7 Li s + 98 -0.505345 6 Li s 115 -0.442320 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.962058D+00 + MO Center= 8.7D-02, -1.3D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.927046 7 Li s 65 0.886387 5 Li s + 34 0.866124 2 H px 56 -0.825549 4 H pz + 37 -0.771917 2 H px 59 0.735794 4 H pz + 35 -0.383884 2 H py 55 0.375368 4 H py + 73 -0.360821 5 Li s 131 0.358289 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.303552D+00 + MO Center= -1.8D-01, -6.0D-01, -2.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.703366 5 Li s 123 2.675925 7 Li s + 94 2.526775 6 Li s 6 -1.931496 1 Li s + 60 -0.883553 5 Li s 118 -0.874113 7 Li s + 89 -0.832373 6 Li s 88 -0.695799 5 Li dzz + 141 -0.689354 7 Li dxx 83 -0.685684 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.333611D+00 + MO Center= -5.3D-01, -9.7D-03, -5.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.429602 5 Li s 123 -3.425958 7 Li s + 60 -1.141465 5 Li s 118 1.137786 7 Li s + 73 1.032605 5 Li s 131 -1.031461 7 Li s + 88 -0.914905 5 Li dzz 141 0.914794 7 Li dxx + 86 -0.909444 5 Li dyy 144 0.908695 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.373519D+00 + MO Center= -2.1D-01, -8.7D-01, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.421917 1 Li s 94 -2.115452 6 Li s + 123 1.932622 7 Li s 65 1.887148 5 Li s + 14 1.107437 1 Li s 89 0.878898 6 Li s + 102 -0.880139 6 Li s 1 -0.865468 1 Li s + 90 -0.754643 6 Li s 118 -0.739716 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401797D+00 + MO Center= -1.2D-01, -1.5D+00, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.610753 1 Li s 94 2.836258 6 Li s + 1 -1.201361 1 Li s 89 -1.044921 6 Li s + 2 0.933688 1 Li s 14 0.928670 1 Li s + 24 -0.923303 1 Li dxx 27 -0.926049 1 Li dyy + 29 -0.922246 1 Li dzz 90 0.840997 6 Li s + + Vector 156 Occ=0.000000D+00 E= 5.981436D+00 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.646787 8 H s 41 1.636430 3 H s + 102 -1.322765 6 Li s 14 1.097181 1 Li s + 47 0.953458 3 H px 49 0.951898 3 H pz + 154 0.950915 8 H px 156 0.949541 8 H pz + 44 -0.827588 3 H px 46 -0.826247 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782286D+00 - MO Center= -2.5D+00, 6.1D-03, 1.5D+00, r^2= 1.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.782350D+00 + MO Center= 1.4D+00, 2.8D-02, -2.5D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586677 7 Li s 119 0.437183 7 Li s + 60 0.585431 5 Li s 61 0.436244 5 Li s + 65 0.078150 5 Li s 118 0.041565 7 Li s + 131 0.038091 7 Li s 83 -0.033601 5 Li dxx + 88 -0.033155 5 Li dzz 86 -0.032720 5 Li dyy + 119 0.030400 7 Li s 73 -0.028015 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782226D+00 - MO Center= 1.5D+00, 2.4D-02, -2.5D+00, r^2= 1.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.782325D+00 + MO Center= -2.5D+00, 9.7D-03, 1.4D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586672 5 Li s 61 0.437212 5 Li s + 118 0.585424 7 Li s 119 0.436307 7 Li s + 123 0.077910 7 Li s 73 0.042465 5 Li s + 60 -0.041416 5 Li s 131 -0.033754 7 Li s + 146 -0.033489 7 Li dzz 141 -0.032934 7 Li dxx + 144 -0.032573 7 Li dyy 61 -0.031441 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765504D+00 + Vector 3 Occ=1.000000D+00 E=-1.769301D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587160 6 Li s 90 0.435324 6 Li s + 89 0.587225 6 Li s 90 0.435368 6 Li s + 94 0.088062 6 Li s 112 -0.039920 6 Li dxx + 117 -0.039820 6 Li dzz 115 -0.036047 6 Li dyy + 98 0.027559 6 Li s 14 -0.026073 1 Li s + 102 -0.025150 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.758413D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.756633D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587185 1 Li s 2 0.433666 1 Li s + 1 0.587227 1 Li s 2 0.433630 1 Li s + 6 0.097607 1 Li s 24 -0.046130 1 Li dxx + 29 -0.046167 1 Li dzz 10 0.045644 1 Li s + 14 -0.043247 1 Li s 27 -0.042551 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.645048D-01 - MO Center= 3.6D-01, 3.1D+00, 3.8D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.675645D-01 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247169 3 H s 148 0.244862 8 H s - 42 0.196963 3 H s 149 0.194124 8 H s - 40 0.180477 3 H s 147 0.180115 8 H s + 41 0.246829 3 H s 148 0.244446 8 H s + 42 0.194064 3 H s 149 0.192809 8 H s + 40 0.181944 3 H s 147 0.181623 8 H s + 14 -0.138855 1 Li s 73 0.076126 5 Li s + 131 0.076213 7 Li s 10 -0.053475 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.863861D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.856486D-01 + MO Center= 1.2D-01, -1.2D+00, 9.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.284388 2 H s 52 0.283787 4 H s - 94 0.195995 6 Li s 6 0.189231 1 Li s - 31 0.167283 2 H s 51 0.167006 4 H s + 52 0.278150 4 H s 32 0.276124 2 H s + 94 0.205892 6 Li s 6 0.188075 1 Li s + 51 0.167818 4 H s 31 0.166600 2 H s + 65 0.131378 5 Li s 123 0.129978 7 Li s + 33 -0.119810 2 H s 53 -0.120158 4 H s - Vector 7 Occ=1.000000D+00 E=-2.591062D-01 - MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.591764D-01 + MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.310299 2 H s 52 -0.310506 4 H s - 31 0.188657 2 H s 51 -0.188888 4 H s - 65 -0.159843 5 Li s 123 0.159401 7 Li s + 32 0.303182 2 H s 52 -0.301222 4 H s + 31 0.189426 2 H s 51 -0.188398 4 H s + 65 -0.161844 5 Li s 123 0.161972 7 Li s + 30 0.125327 2 H s 50 -0.124612 4 H s + 61 0.059332 5 Li s 119 -0.059261 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.593465D-01 - MO Center= -8.5D-01, 5.2D-01, -8.3D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.593810D-01 + MO Center= -7.6D-01, 5.3D-01, -9.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.435829 5 Li s 123 0.436235 7 Li s - 69 0.398330 5 Li s 127 0.399030 7 Li s - 14 0.242937 1 Li s 102 -0.224393 6 Li s - 98 -0.195017 6 Li s 68 -0.167753 5 Li pz - 124 -0.167790 7 Li px + 65 0.445301 5 Li s 123 0.425406 7 Li s + 69 0.404336 5 Li s 127 0.384055 7 Li s + 14 0.235358 1 Li s 102 -0.207537 6 Li s + 98 -0.188654 6 Li s 68 -0.171239 5 Li pz + 124 -0.162933 7 Li px 53 -0.117673 4 H s - Vector 9 Occ=0.000000D+00 E=-1.560505D-01 - MO Center= -6.9D-01, 6.5D-01, -6.8D-01, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.559765D-01 + MO Center= -8.4D-01, 6.6D-01, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.431411 5 Li s 123 -0.430825 7 Li s - 69 0.427612 5 Li s 127 -0.427517 7 Li s - 73 0.387706 5 Li s 131 -0.388029 7 Li s - 68 -0.181460 5 Li pz 124 0.181010 7 Li px - 33 0.166451 2 H s 53 -0.166912 4 H s + 123 -0.439658 7 Li s 127 -0.433121 7 Li s + 65 0.420096 5 Li s 69 0.415652 5 Li s + 73 0.397180 5 Li s 131 -0.398462 7 Li s + 124 0.185296 7 Li px 68 -0.177869 5 Li pz + 33 0.170420 2 H s 53 -0.165397 4 H s - Vector 10 Occ=0.000000D+00 E=-1.423011D-01 - MO Center= 1.5D+00, -1.3D+00, 1.4D+00, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.433019D-01 + MO Center= 1.6D+00, -1.2D+00, 1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.683524 6 Li s 102 0.483957 6 Li s - 94 0.257760 6 Li s 14 -0.244996 1 Li s - 6 -0.239045 1 Li s 33 -0.172340 2 H s - 53 -0.172273 4 H s + 98 0.671357 6 Li s 102 0.444018 6 Li s + 94 0.280398 6 Li s 6 -0.226484 1 Li s + 53 -0.172539 4 H s 33 -0.171002 2 H s + 14 -0.144312 1 Li s 99 0.143236 6 Li px + 101 0.138965 6 Li pz 43 -0.138019 3 H s - Vector 11 Occ=0.000000D+00 E=-1.310158D-01 - MO Center= -6.0D-01, -2.4D+00, -6.0D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.298263D-01 + MO Center= -6.9D-01, -2.3D+00, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.927705 1 Li s 10 0.476389 1 Li s - 98 0.448160 6 Li s 33 -0.366604 2 H s - 53 -0.367351 4 H s 73 -0.312481 5 Li s - 131 -0.311707 7 Li s 6 0.239931 1 Li s - 102 -0.196587 6 Li s 12 -0.186914 1 Li py + 14 0.934776 1 Li s 10 0.475695 1 Li s + 98 0.409100 6 Li s 53 -0.361243 4 H s + 33 -0.358734 2 H s 131 -0.305181 7 Li s + 73 -0.303429 5 Li s 6 0.239572 1 Li s + 102 -0.223849 6 Li s 12 -0.198023 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.122257D-01 - MO Center= -2.7D-01, -7.1D-01, -2.7D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.126821D-01 + MO Center= -2.8D-01, -7.1D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.024379 1 Li s 102 -0.508421 6 Li s - 100 -0.264408 6 Li py 70 0.248656 5 Li px - 130 0.248704 7 Li pz 73 -0.218877 5 Li s - 131 -0.213763 7 Li s 98 -0.196467 6 Li s - 71 -0.193523 5 Li py 129 -0.193872 7 Li py + 14 1.053675 1 Li s 102 -0.501253 6 Li s + 100 -0.273065 6 Li py 70 0.250889 5 Li px + 130 0.247979 7 Li pz 73 -0.230292 5 Li s + 131 -0.224494 7 Li s 71 -0.199498 5 Li py + 129 -0.196970 7 Li py 98 -0.179445 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.075205D-01 - MO Center= -1.5D-01, -2.2D-01, -1.5D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.077598D-01 + MO Center= -1.1D-01, -2.0D-01, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.108928 5 Li s 131 -1.108363 7 Li s - 33 0.511665 2 H s 53 -0.510645 4 H s - 128 -0.357454 7 Li px 72 0.354844 5 Li pz - 17 0.338798 1 Li pz 15 -0.332785 1 Li px - 69 0.286789 5 Li s 127 -0.286740 7 Li s + 73 1.180036 5 Li s 131 -1.184976 7 Li s + 33 0.504803 2 H s 53 -0.506070 4 H s + 17 0.371239 1 Li pz 15 -0.363640 1 Li px + 72 0.352813 5 Li pz 128 -0.351605 7 Li px + 101 -0.276313 6 Li pz 69 0.271142 5 Li s - Vector 14 Occ=0.000000D+00 E=-1.001446D-01 - MO Center= 6.1D-01, -1.6D-01, 5.8D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.990393D-02 + MO Center= 6.4D-01, -1.7D-01, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.139438 6 Li s 14 -1.528649 1 Li s - 43 -0.975535 3 H s 150 0.895896 8 H s - 100 0.647134 6 Li py 10 0.379044 1 Li s - 104 0.359107 6 Li py 103 -0.343169 6 Li px - 105 -0.336364 6 Li pz 53 -0.305805 4 H s + 102 2.120011 6 Li s 14 -1.465596 1 Li s + 43 -0.989260 3 H s 150 0.909395 8 H s + 100 0.668049 6 Li py 10 0.347448 1 Li s + 104 0.347222 6 Li py 103 -0.342554 6 Li px + 105 -0.336569 6 Li pz 53 -0.283986 4 H s - Vector 15 Occ=0.000000D+00 E=-9.809879D-02 - MO Center= -1.9D-02, -1.1D+00, -1.2D-03, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.778812D-02 + MO Center= -8.1D-02, -1.1D+00, -2.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.496456 2 H s 53 -0.491415 4 H s - 129 0.463234 7 Li py 71 -0.459087 5 Li py - 73 0.419450 5 Li s 131 -0.418478 7 Li s - 101 -0.363619 6 Li pz 99 0.360406 6 Li px - 130 -0.265735 7 Li pz 70 0.263544 5 Li px + 33 0.485594 2 H s 53 -0.475319 4 H s + 73 0.476189 5 Li s 129 0.466300 7 Li py + 71 -0.461487 5 Li py 131 -0.462685 7 Li s + 99 0.354252 6 Li px 101 -0.355721 6 Li pz + 130 -0.273119 7 Li pz 70 0.266823 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.879669D-02 - MO Center= -2.1D-01, -6.1D-02, -2.0D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.866057D-02 + MO Center= -2.1D-01, -7.1D-03, -1.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.439488 6 Li s 14 1.428453 1 Li s - 12 0.436229 1 Li py 71 -0.425754 5 Li py - 129 -0.427871 7 Li py 103 0.344922 6 Li px - 105 0.339300 6 Li pz 150 -0.312670 8 H s - 100 0.303763 6 Li py 72 -0.287898 5 Li pz + 102 1.550218 6 Li s 14 -1.393873 1 Li s + 12 -0.471948 1 Li py 129 0.412023 7 Li py + 71 0.408349 5 Li py 103 -0.366636 6 Li px + 105 -0.361147 6 Li pz 98 -0.346975 6 Li s + 150 0.329351 8 H s 72 0.316891 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.350187D-02 - MO Center= 5.1D-01, -1.0D+00, 4.0D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.351247D-02 + MO Center= 5.0D-01, -1.0D+00, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.156463 5 Li s 131 -1.081569 7 Li s - 53 -1.063662 4 H s 33 1.018226 2 H s - 99 0.829146 6 Li px 101 -0.801996 6 Li pz - 130 0.484955 7 Li pz 70 -0.440546 5 Li px - 134 0.431633 7 Li pz 76 0.427160 5 Li pz + 73 1.234425 5 Li s 131 -1.152548 7 Li s + 53 -1.041784 4 H s 33 1.023027 2 H s + 99 0.837505 6 Li px 101 -0.835952 6 Li pz + 130 0.482783 7 Li pz 70 -0.467037 5 Li px + 134 0.423052 7 Li pz 76 0.409716 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.331392D-02 - MO Center= 4.5D-01, 3.0D-01, 5.3D-01, r^2= 2.8D+01 + Vector 18 Occ=0.000000D+00 E=-7.327497D-02 + MO Center= 5.1D-01, 4.6D-01, 5.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.284932 6 Li s 14 -3.867440 1 Li s - 150 1.696277 8 H s 43 -1.277859 3 H s - 69 -0.966128 5 Li s 127 -0.952887 7 Li s - 98 0.869994 6 Li s 16 -0.794644 1 Li py - 104 0.782114 6 Li py 128 -0.776073 7 Li px + 14 4.211074 1 Li s 102 -3.998199 6 Li s + 150 -1.658744 8 H s 43 1.163001 3 H s + 69 1.016035 5 Li s 127 1.006567 7 Li s + 16 0.848900 1 Li py 128 0.769836 7 Li px + 72 0.746268 5 Li pz 104 -0.734115 6 Li py - Vector 19 Occ=0.000000D+00 E=-7.260675D-02 - MO Center= 2.0D-01, 2.0D+00, 2.0D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.246404D-02 + MO Center= 2.1D-01, 1.6D+00, 2.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.502250 1 Li s 73 -4.749209 5 Li s - 131 -4.743487 7 Li s 102 -1.155118 6 Li s - 10 1.135507 1 Li s 98 0.923558 6 Li s - 16 0.842181 1 Li py 76 -0.845632 5 Li pz - 132 -0.833733 7 Li px 134 0.815821 7 Li pz + 14 9.224631 1 Li s 73 -4.561999 5 Li s + 131 -4.535986 7 Li s 102 -1.243330 6 Li s + 10 1.171410 1 Li s 98 1.038991 6 Li s + 76 -0.832290 5 Li pz 132 -0.819537 7 Li px + 134 0.753295 7 Li pz 16 0.738949 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.598197D-02 - MO Center= 4.3D-01, -8.2D-01, 4.0D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.553383D-02 + MO Center= 4.5D-01, -6.0D-01, 4.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.430538 6 Li s 73 -3.242630 5 Li s - 131 -3.236253 7 Li s 14 -2.466029 1 Li s - 43 -1.659022 3 H s 103 -1.343978 6 Li px - 105 -1.334056 6 Li pz 150 1.310950 8 H s - 98 1.100806 6 Li s 10 -1.095075 1 Li s + 102 9.805279 6 Li s 73 -3.681378 5 Li s + 131 -3.668477 7 Li s 14 -2.019441 1 Li s + 43 -1.767173 3 H s 150 1.420374 8 H s + 103 -1.390646 6 Li px 105 -1.386970 6 Li pz + 98 0.951855 6 Li s 33 -0.858295 2 H s - Vector 21 Occ=0.000000D+00 E=-6.266074D-02 - MO Center= -9.3D-01, -2.9D+00, -9.3D-01, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.242055D-02 + MO Center= -9.0D-01, -2.8D+00, -9.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.598464 6 Li s 14 -1.946912 1 Li s - 10 1.595268 1 Li s 98 -0.957345 6 Li s - 15 -0.882290 1 Li px 33 0.885597 2 H s - 53 0.883355 4 H s 17 -0.844989 1 Li pz - 73 -0.820437 5 Li s 131 -0.764486 7 Li s + 102 2.527575 6 Li s 14 -2.208574 1 Li s + 10 1.756454 1 Li s 15 -0.936636 1 Li px + 98 -0.909099 6 Li s 17 -0.899228 1 Li pz + 33 0.891490 2 H s 53 0.890088 4 H s + 73 -0.698085 5 Li s 131 -0.629533 7 Li s - Vector 22 Occ=0.000000D+00 E=-6.122154D-02 - MO Center= 5.6D-01, 2.1D-01, 5.9D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.121386D-02 + MO Center= 5.0D-01, 2.5D-01, 5.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.816034 7 Li s 73 2.714849 5 Li s - 103 -1.379640 6 Li px 105 1.377573 6 Li pz - 132 -1.170855 7 Li px 76 1.149807 5 Li pz - 101 1.031852 6 Li pz 99 -1.016104 6 Li px - 17 -0.934044 1 Li pz 15 0.898438 1 Li px + 131 -3.112700 7 Li s 73 2.949393 5 Li s + 103 -1.336128 6 Li px 105 1.336869 6 Li pz + 132 -1.217809 7 Li px 76 1.184800 5 Li pz + 101 1.021825 6 Li pz 99 -1.001155 6 Li px + 17 -0.829892 1 Li pz 15 0.802406 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.418219D-02 - MO Center= 2.3D+00, -5.1D-01, 2.2D+00, r^2= 3.7D+01 + Vector 23 Occ=0.000000D+00 E=-5.350176D-02 + MO Center= 2.3D+00, -4.8D-01, 2.2D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.902422 1 Li s 102 -9.027770 6 Li s - 73 -3.641854 5 Li s 131 -3.607349 7 Li s - 10 3.517030 1 Li s 103 2.203199 6 Li px - 105 2.166534 6 Li pz 98 -2.054462 6 Li s - 15 1.995737 1 Li px 17 1.965714 1 Li pz + 14 16.974867 1 Li s 102 -9.399930 6 Li s + 10 3.680500 1 Li s 73 -3.499000 5 Li s + 131 -3.461084 7 Li s 103 2.254857 6 Li px + 98 -2.222309 6 Li s 105 2.197398 6 Li pz + 15 1.955254 1 Li px 17 1.948608 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.269552D-02 - MO Center= -9.1D-01, 4.5D-01, -1.2D+00, r^2= 5.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.253117D-02 + MO Center= -7.2D-01, 3.8D-01, -1.2D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.669273 6 Li s 73 -3.163106 5 Li s - 131 -3.173789 7 Li s 98 2.055640 6 Li s - 14 1.219076 1 Li s 134 1.080108 7 Li pz - 74 1.070173 5 Li px 16 1.034924 1 Li py - 43 -1.032656 3 H s 15 -0.926569 1 Li px + 102 5.545719 6 Li s 131 -2.997828 7 Li s + 73 -2.970746 5 Li s 98 2.173809 6 Li s + 43 -1.049566 3 H s 16 1.025984 1 Li py + 134 1.023884 7 Li pz 74 1.014044 5 Li px + 14 0.974804 1 Li s 15 -0.956808 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.215563D-02 - MO Center= -1.5D+00, 1.3D+00, -1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.168590D-02 + MO Center= -1.7D+00, 1.3D+00, -1.2D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.940156 7 Li px 76 0.901661 5 Li pz - 17 -0.760485 1 Li pz 128 -0.747521 7 Li px - 72 0.733313 5 Li pz 15 0.697526 1 Li px - 103 -0.636812 6 Li px 105 0.593096 6 Li pz - 127 -0.590012 7 Li s 53 -0.582753 4 H s + 17 0.851238 1 Li pz 132 0.827543 7 Li px + 128 0.768768 7 Li px 15 -0.763461 1 Li px + 76 -0.753283 5 Li pz 72 -0.737956 5 Li pz + 127 0.656413 7 Li s 53 0.626918 4 H s + 69 -0.614708 5 Li s 33 -0.582841 2 H s - Vector 26 Occ=0.000000D+00 E=-4.772298D-02 - MO Center= -9.5D-01, -2.2D+00, -9.2D-01, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.719321D-02 + MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.623925 1 Li s 102 -4.982750 6 Li s - 15 1.706834 1 Li px 17 1.648350 1 Li pz - 10 1.509106 1 Li s 73 -1.323594 5 Li s - 131 -1.261801 7 Li s 16 1.043014 1 Li py - 33 -0.943664 2 H s 53 -0.935625 4 H s + 14 6.523761 1 Li s 102 -6.382807 6 Li s + 10 2.055886 1 Li s 15 1.629406 1 Li px + 17 1.585132 1 Li pz 11 0.886376 1 Li px + 13 0.869995 1 Li pz 33 -0.853906 2 H s + 53 -0.853308 4 H s 127 -0.690245 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.668455D-02 - MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.647874D-02 + MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.030822 5 Li s 131 -4.043940 7 Li s - 17 2.478311 1 Li pz 15 -2.401827 1 Li px - 103 0.562295 6 Li px 105 -0.563186 6 Li pz - 76 0.541271 5 Li pz 132 -0.538294 7 Li px - 127 -0.455409 7 Li s 69 0.441175 5 Li s + 131 -4.084682 7 Li s 73 4.058683 5 Li s + 17 2.527982 1 Li pz 15 -2.470986 1 Li px + 105 -0.607987 6 Li pz 103 0.601884 6 Li px + 76 0.537244 5 Li pz 132 -0.532998 7 Li px + 127 -0.468044 7 Li s 69 0.456490 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.229064D-02 - MO Center= -1.5D-01, -1.0D+00, -1.7D-01, r^2= 6.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.099745D-02 + MO Center= 2.6D-01, -1.2D+00, 2.3D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.258579 6 Li s 131 -7.915848 7 Li s - 73 -7.853120 5 Li s 14 7.154100 1 Li s - 16 3.077443 1 Li py 104 2.207092 6 Li py - 10 -2.006229 1 Li s 103 -1.389006 6 Li px - 105 -1.346297 6 Li pz 76 -1.296573 5 Li pz + 14 7.848046 1 Li s 131 -7.115352 7 Li s + 73 -6.875048 5 Li s 102 6.740736 6 Li s + 16 2.940136 1 Li py 104 2.129299 6 Li py + 10 -1.933350 1 Li s 103 -1.141975 6 Li px + 132 -1.111710 7 Li px 105 -1.054030 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.137035D-02 - MO Center= 4.8D-01, -1.6D+00, 4.5D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.043816D-02 + MO Center= 4.6D-01, -1.5D+00, 4.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.885189 5 Li s 131 -1.803613 7 Li s - 76 1.130624 5 Li pz 132 -1.101557 7 Li px - 17 -0.967780 1 Li pz 75 0.962376 5 Li py - 133 -0.958753 7 Li py 15 0.940188 1 Li px - 105 0.944814 6 Li pz 103 -0.934071 6 Li px + 17 -1.259696 1 Li pz 15 1.248331 1 Li px + 73 1.120207 5 Li s 75 1.115503 5 Li py + 76 1.065900 5 Li pz 133 -1.059211 7 Li py + 132 -1.022706 7 Li px 105 0.941044 6 Li pz + 103 -0.885115 6 Li px 131 -0.872942 7 Li s - Vector 30 Occ=0.000000D+00 E=-3.952144D-02 - MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.849333D-02 + MO Center= -1.8D+00, -1.6D+00, -1.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.436055 1 Li s 73 -8.991933 5 Li s - 131 -8.942953 7 Li s 102 7.927235 6 Li s - 16 3.239529 1 Li py 76 -2.130206 5 Li pz - 132 -2.117684 7 Li px 15 1.506206 1 Li px - 17 1.482841 1 Li pz 98 1.344753 6 Li s + 14 13.202711 1 Li s 131 -10.349505 7 Li s + 73 -10.266374 5 Li s 102 7.949408 6 Li s + 16 3.743568 1 Li py 76 -2.300894 5 Li pz + 132 -2.288234 7 Li px 17 1.649463 1 Li pz + 15 1.605286 1 Li px 103 -1.237696 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.382476D-02 - MO Center= -1.2D-01, -1.8D+00, -1.2D-01, r^2= 6.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.362650D-02 + MO Center= -1.1D-01, -1.8D+00, -1.1D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.371737 5 Li s 131 -28.487140 7 Li s - 17 9.241596 1 Li pz 15 -9.110845 1 Li px - 75 -4.411509 5 Li py 133 4.400644 7 Li py - 134 4.170073 7 Li pz 74 -4.093621 5 Li px - 69 3.658951 5 Li s 127 -3.660470 7 Li s + 73 27.504356 5 Li s 131 -27.384709 7 Li s + 17 9.119685 1 Li pz 15 -9.005718 1 Li px + 75 -4.185720 5 Li py 133 4.153278 7 Li py + 134 3.917539 7 Li pz 69 3.879087 5 Li s + 74 -3.878050 5 Li px 127 -3.863808 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.360910D-02 - MO Center= 5.3D-01, -9.6D-01, 5.2D-01, r^2= 8.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.228402D-02 + MO Center= 5.6D-01, -9.7D-01, 5.8D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.862922 1 Li s 73 -22.112453 5 Li s - 131 -21.938821 7 Li s 102 10.985924 6 Li s - 76 -3.957472 5 Li pz 132 -3.896700 7 Li px - 134 3.420458 7 Li pz 74 3.359989 5 Li px - 75 3.112107 5 Li py 133 3.052132 7 Li py + 14 36.537524 1 Li s 73 -22.432392 5 Li s + 131 -22.514077 7 Li s 102 9.274348 6 Li s + 76 -3.977481 5 Li pz 132 -3.938202 7 Li px + 134 3.549722 7 Li pz 74 3.458151 5 Li px + 16 3.085974 1 Li py 75 3.027343 5 Li py - Vector 33 Occ=0.000000D+00 E=-2.825687D-02 - MO Center= -9.2D-01, -7.9D-01, -9.2D-01, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.780270D-02 + MO Center= -9.4D-01, -7.5D-01, -9.4D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.866931 1 Li s 102 -7.460461 6 Li s - 131 -5.477209 7 Li s 73 -5.435067 5 Li s - 16 4.311968 1 Li py 74 2.987366 5 Li px - 134 2.956513 7 Li pz 104 -2.934256 6 Li py - 98 1.618887 6 Li s 132 1.571560 7 Li px + 14 19.186591 1 Li s 102 -8.747706 6 Li s + 73 -4.968151 5 Li s 131 -4.968444 7 Li s + 16 4.129594 1 Li py 74 2.898343 5 Li px + 104 -2.905646 6 Li py 134 2.844135 7 Li pz + 132 1.636846 7 Li px 76 1.602719 5 Li pz - Vector 34 Occ=0.000000D+00 E=-2.651363D-02 - MO Center= 5.7D-01, -7.4D-01, 5.6D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.564799D-02 + MO Center= 4.7D-01, -6.3D-01, 5.0D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.200948 6 Li pz 103 4.084455 6 Li px - 74 -3.411835 5 Li px 134 3.400181 7 Li pz - 15 -3.022945 1 Li px 17 3.012670 1 Li pz - 73 2.374463 5 Li s 131 -2.317617 7 Li s - 101 1.174957 6 Li pz 99 -1.153642 6 Li px + 105 -4.155783 6 Li pz 103 4.030768 6 Li px + 74 -3.403950 5 Li px 134 3.417948 7 Li pz + 15 -3.112230 1 Li px 17 3.103419 1 Li pz + 131 -2.563887 7 Li s 73 2.523176 5 Li s + 101 1.094582 6 Li pz 99 -1.073668 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.481868D-02 - MO Center= 1.3D+00, -1.7D+00, 1.3D+00, r^2= 8.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.354211D-02 + MO Center= 1.7D+00, -1.6D+00, 1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.536554 1 Li s 102 -45.918764 6 Li s - 103 8.482338 6 Li px 105 8.308281 6 Li pz - 15 7.879470 1 Li px 17 7.812881 1 Li pz - 10 -3.500650 1 Li s 73 -3.270756 5 Li s - 131 -3.239529 7 Li s 16 1.863489 1 Li py + 14 50.346156 1 Li s 102 -46.008358 6 Li s + 103 8.638242 6 Li px 105 8.406138 6 Li pz + 15 7.801592 1 Li px 17 7.650614 1 Li pz + 10 -3.067987 1 Li s 73 -2.352438 5 Li s + 98 2.001056 6 Li s 131 -1.918412 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.310506D-02 - MO Center= -1.4D+00, 9.2D-01, -1.4D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.215864D-02 + MO Center= -1.4D+00, 1.1D+00, -1.4D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.218567 5 Li s 131 -16.106036 7 Li s - 76 5.056487 5 Li pz 132 -5.017915 7 Li px - 105 3.027789 6 Li pz 103 -2.894431 6 Li px - 33 -2.400274 2 H s 53 2.372342 4 H s - 75 -2.081994 5 Li py 133 2.045329 7 Li py + 73 18.960120 5 Li s 131 -18.876194 7 Li s + 76 5.297942 5 Li pz 132 -5.244919 7 Li px + 105 3.087715 6 Li pz 103 -2.840121 6 Li px + 33 -2.512588 2 H s 75 -2.479692 5 Li py + 53 2.451625 4 H s 133 2.443771 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.055849D-02 - MO Center= -1.1D+00, -3.3D-01, -1.1D+00, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.956223D-02 + MO Center= -8.0D-01, -2.8D-01, -8.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.872060 1 Li s 102 -13.798271 6 Li s - 10 5.450108 1 Li s 127 -4.343572 7 Li s - 69 -4.319079 5 Li s 15 4.294148 1 Li px - 17 4.185541 1 Li pz 73 -3.457350 5 Li s - 131 -3.337676 7 Li s 12 2.688350 1 Li py + 14 18.653781 1 Li s 102 -12.838204 6 Li s + 10 6.464917 1 Li s 69 -4.457741 5 Li s + 127 -4.381341 7 Li s 17 3.876487 1 Li pz + 15 3.789661 1 Li px 131 -2.965857 7 Li s + 12 2.850334 1 Li py 73 -2.660232 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.922404D-02 - MO Center= -3.1D-01, 9.0D-01, -3.3D-01, r^2= 6.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.822703D-02 + MO Center= -2.8D-01, 8.5D-01, -2.9D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.919435 7 Li s 73 20.782154 5 Li s - 17 9.073187 1 Li pz 15 -8.876944 1 Li px - 69 -4.600961 5 Li s 127 4.563654 7 Li s - 134 4.012474 7 Li pz 75 -3.989501 5 Li py - 74 -3.949637 5 Li px 133 3.962937 7 Li py + 131 -22.178198 7 Li s 73 21.342576 5 Li s + 17 9.764629 1 Li pz 15 -9.415542 1 Li px + 127 4.443447 7 Li s 69 -4.397857 5 Li s + 134 4.157064 7 Li pz 75 -4.123270 5 Li py + 133 4.129000 7 Li py 74 -3.933767 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.820845D-02 - MO Center= -2.5D-01, -5.2D-02, -2.4D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.782866D-02 + MO Center= -9.5D-01, 1.6D-01, -8.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.378356 1 Li s 73 -14.116712 5 Li s - 131 -14.038601 7 Li s 98 -5.569649 6 Li s - 16 4.290793 1 Li py 33 4.235725 2 H s - 53 4.222781 4 H s 102 4.142097 6 Li s - 74 2.689666 5 Li px 134 2.695610 7 Li pz + 14 30.247063 1 Li s 73 -13.504121 5 Li s + 131 -12.377435 7 Li s 98 -4.859640 6 Li s + 33 4.099384 2 H s 53 4.041418 4 H s + 16 4.003272 1 Li py 102 -3.919196 6 Li s + 15 3.880094 1 Li px 17 3.234780 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.481604D-02 - MO Center= 4.1D-01, -9.2D-01, 4.0D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.428119D-02 + MO Center= 4.7D-01, -9.7D-01, 4.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.833206 1 Li s 102 -28.829865 6 Li s - 73 -9.256211 5 Li s 131 -9.298436 7 Li s - 10 8.461061 1 Li s 98 -6.823877 6 Li s - 16 4.700598 1 Li py 103 4.350785 6 Li px - 15 4.322889 1 Li px 17 4.275553 1 Li pz + 14 47.504325 1 Li s 102 -25.852832 6 Li s + 73 -11.159385 5 Li s 131 -11.061286 7 Li s + 10 7.745137 1 Li s 98 -6.810149 6 Li s + 16 5.379902 1 Li py 15 3.888138 1 Li px + 103 3.842698 6 Li px 17 3.799196 1 Li pz - Vector 41 Occ=0.000000D+00 E=-1.015626D-02 - MO Center= -7.4D-01, 2.1D-01, -7.3D-01, r^2= 4.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.049821D-02 + MO Center= -8.2D-01, 3.5D-01, -8.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.035871 6 Li s 14 -10.201553 1 Li s - 73 -9.419130 5 Li s 131 -9.317893 7 Li s - 98 4.887212 6 Li s 103 -4.195848 6 Li px - 105 -4.138315 6 Li pz 15 -3.064305 1 Li px - 17 -3.033516 1 Li pz 43 3.012583 3 H s + 102 30.690201 6 Li s 73 -11.145756 5 Li s + 131 -11.082772 7 Li s 14 -9.253248 1 Li s + 103 -4.745744 6 Li px 105 -4.684389 6 Li pz + 98 4.641349 6 Li s 10 -3.431186 1 Li s + 43 3.230491 3 H s 15 -3.043117 1 Li px - Vector 42 Occ=0.000000D+00 E= 1.067559D-03 - MO Center= -4.2D-01, -1.8D-01, -4.2D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 9.096286D-04 + MO Center= -4.0D-01, -3.3D-01, -4.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.346688 1 Li s 73 -11.124203 5 Li s - 131 -10.965949 7 Li s 10 7.065874 1 Li s - 69 -4.489785 5 Li s 127 -4.494665 7 Li s - 16 3.523921 1 Li py 98 -2.490679 6 Li s - 11 2.227988 1 Li px 13 2.215844 1 Li pz + 14 21.547618 1 Li s 73 -10.769104 5 Li s + 131 -10.463165 7 Li s 10 7.316205 1 Li s + 69 -4.482135 5 Li s 127 -4.495536 7 Li s + 16 3.476762 1 Li py 98 -2.586154 6 Li s + 11 2.230085 1 Li px 13 2.225072 1 Li pz - Vector 43 Occ=0.000000D+00 E= 2.999784D-03 - MO Center= -6.6D-01, -1.8D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.229423D-03 + MO Center= -5.5D-01, -1.9D+00, -5.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.895034 7 Li s 73 12.665916 5 Li s - 17 5.652661 1 Li pz 15 -5.522639 1 Li px - 134 1.706975 7 Li pz 74 -1.639974 5 Li px - 53 1.581930 4 H s 33 -1.562944 2 H s - 75 -1.553377 5 Li py 133 1.558729 7 Li py + 131 -14.747097 7 Li s 73 14.195379 5 Li s + 17 6.381701 1 Li pz 15 -6.170816 1 Li px + 53 2.028185 4 H s 33 -1.963591 2 H s + 134 1.937186 7 Li pz 133 1.825481 7 Li py + 74 -1.803009 5 Li px 75 -1.798609 5 Li py - Vector 44 Occ=0.000000D+00 E= 5.416570D-03 - MO Center= -6.7D-01, 7.4D-01, -6.6D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.802612D-03 + MO Center= -6.1D-01, 7.5D-01, -6.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.458466 1 Li s 102 -8.925908 6 Li s - 73 -6.267130 5 Li s 131 -6.251948 7 Li s - 10 4.614410 1 Li s 69 -4.229751 5 Li s - 127 -4.227688 7 Li s 98 -3.688338 6 Li s - 15 3.214689 1 Li px 17 3.157695 1 Li pz + 14 22.867499 1 Li s 102 -8.477544 6 Li s + 131 -6.398697 7 Li s 73 -5.934812 5 Li s + 10 5.053150 1 Li s 69 -4.465032 5 Li s + 127 -4.436967 7 Li s 98 -3.830159 6 Li s + 17 3.009639 1 Li pz 15 2.987434 1 Li px - Vector 45 Occ=0.000000D+00 E= 7.021642D-03 - MO Center= -5.3D-01, -1.2D+00, -5.3D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 6.176721D-03 + MO Center= -6.9D-01, -1.3D+00, -6.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.197146 5 Li s 131 -13.142284 7 Li s - 33 -4.944475 2 H s 53 4.926674 4 H s - 17 3.759734 1 Li pz 15 -3.687240 1 Li px - 75 -2.336421 5 Li py 133 2.324058 7 Li py - 134 1.511101 7 Li pz 74 -1.487241 5 Li px + 73 11.731262 5 Li s 131 -11.502191 7 Li s + 33 -4.640356 2 H s 53 4.581552 4 H s + 15 -3.098929 1 Li px 17 3.095026 1 Li pz + 75 -2.011360 5 Li py 133 1.990329 7 Li py + 11 -1.442007 1 Li px 105 1.428665 6 Li pz - Vector 46 Occ=0.000000D+00 E= 9.145370D-03 - MO Center= 2.3D-02, -5.5D-02, 7.7D-03, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 9.749533D-03 + MO Center= 6.0D-02, -1.2D-01, 5.0D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.097693 1 Li s 73 -13.036444 5 Li s - 131 -12.684206 7 Li s 10 -4.407575 1 Li s - 76 -2.940797 5 Li pz 132 -2.865768 7 Li px - 69 2.665860 5 Li s 127 2.629827 7 Li s - 15 2.269539 1 Li px 17 2.158693 1 Li pz + 14 26.845614 1 Li s 73 -13.722067 5 Li s + 131 -13.253230 7 Li s 10 -3.685416 1 Li s + 76 -3.068421 5 Li pz 132 -2.981012 7 Li px + 15 2.508965 1 Li px 17 2.355786 1 Li pz + 69 2.328567 5 Li s 127 2.280878 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.340667D-02 - MO Center= -5.2D-01, 1.2D-01, -5.2D-01, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.348189D-02 + MO Center= -4.8D-01, 1.2D-01, -4.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.037080 7 Li s 73 11.755366 5 Li s - 33 -2.754434 2 H s 53 2.767823 4 H s - 127 2.482064 7 Li s 69 -2.434376 5 Li s - 132 -2.330782 7 Li px 76 2.295412 5 Li pz - 134 2.286127 7 Li pz 74 -2.220520 5 Li px + 131 -8.925533 7 Li s 73 8.483520 5 Li s + 53 2.141089 4 H s 127 2.137890 7 Li s + 69 -2.103750 5 Li s 33 -2.088127 2 H s + 132 -1.998886 7 Li px 76 1.928459 5 Li pz + 134 1.851608 7 Li pz 74 -1.778439 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.821607D-02 - MO Center= 4.7D-01, -1.3D+00, 4.7D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.864470D-02 + MO Center= 4.4D-01, -1.2D+00, 4.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.459242 6 Li s 73 -10.481638 5 Li s - 131 -10.520640 7 Li s 98 -8.939472 6 Li s - 103 -3.086474 6 Li px 105 -3.021862 6 Li pz - 33 2.837067 2 H s 53 2.812679 4 H s - 76 -2.677627 5 Li pz 132 -2.679405 7 Li px + 102 20.706797 6 Li s 131 -10.315781 7 Li s + 73 -10.066892 5 Li s 98 -8.897171 6 Li s + 103 -3.068980 6 Li px 105 -3.001262 6 Li pz + 33 2.676225 2 H s 53 2.643008 4 H s + 132 -2.641276 7 Li px 76 -2.619593 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.300364D-02 - MO Center= -8.3D-01, -1.1D+00, -8.2D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.346723D-02 + MO Center= -8.3D-01, -1.1D+00, -8.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.086085 6 Li s 73 -8.211005 5 Li s - 131 -8.148017 7 Li s 98 -8.101295 6 Li s - 10 4.641115 1 Li s 103 -2.754839 6 Li px - 105 -2.707881 6 Li pz 33 2.166761 2 H s - 53 2.154300 4 H s 11 2.125663 1 Li px + 102 15.733232 6 Li s 98 -7.543442 6 Li s + 73 -7.057456 5 Li s 131 -6.634421 7 Li s + 10 4.587382 1 Li s 103 -2.868630 6 Li px + 105 -2.839792 6 Li pz 17 -2.500915 1 Li pz + 15 -2.401578 1 Li px 14 -2.146209 1 Li s - Vector 50 Occ=0.000000D+00 E= 2.676003D-02 - MO Center= -4.9D-01, -5.8D-01, -4.7D-01, r^2= 4.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.637813D-02 + MO Center= -5.6D-01, -4.5D-01, -4.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.747026 5 Li s 131 -27.821903 7 Li s - 17 7.896779 1 Li pz 15 -7.766141 1 Li px - 134 4.192391 7 Li pz 74 -4.106203 5 Li px - 75 -3.877306 5 Li py 133 3.851468 7 Li py - 33 3.458592 2 H s 53 -3.447811 4 H s + 73 29.944699 5 Li s 131 -30.071363 7 Li s + 17 8.571567 1 Li pz 15 -8.497722 1 Li px + 134 4.436743 7 Li pz 74 -4.332189 5 Li px + 75 -4.096565 5 Li py 133 4.089733 7 Li py + 76 3.833173 5 Li pz 132 -3.792557 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.972012D-02 - MO Center= 1.4D-01, -5.4D-01, 1.5D-01, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 2.961355D-02 + MO Center= 1.1D-01, -5.1D-01, 1.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.126124 5 Li s 131 -8.133777 7 Li s - 105 2.953645 6 Li pz 69 -2.897883 5 Li s - 103 -2.895982 6 Li px 127 2.880071 7 Li s - 132 -2.275706 7 Li px 76 2.262680 5 Li pz - 101 -1.906969 6 Li pz 99 1.861901 6 Li px + 73 7.880347 5 Li s 131 -7.898332 7 Li s + 105 2.953509 6 Li pz 103 -2.867526 6 Li px + 69 -2.807611 5 Li s 127 2.763320 7 Li s + 132 -2.253731 7 Li px 76 2.240952 5 Li pz + 101 -1.903220 6 Li pz 99 1.856404 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.117720D-02 - MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.135028D-02 + MO Center= -8.4D-02, -1.3D+00, -7.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.105725 1 Li s 102 -16.048910 6 Li s - 73 -10.740688 5 Li s 131 -10.619029 7 Li s - 33 4.544370 2 H s 53 4.528095 4 H s - 15 3.955487 1 Li px 17 3.886098 1 Li pz - 103 2.839912 6 Li px 105 2.783432 6 Li pz + 14 36.945090 1 Li s 102 -16.025280 6 Li s + 73 -10.219263 5 Li s 131 -10.089433 7 Li s + 33 4.794095 2 H s 53 4.759853 4 H s + 15 3.692480 1 Li px 17 3.634555 1 Li pz + 103 2.810263 6 Li px 105 2.737977 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.629305D-02 - MO Center= 1.5D-01, -4.8D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.587610D-02 + MO Center= 1.3D-01, -4.6D-01, 1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.154709 6 Li s 69 -4.529134 5 Li s - 127 -4.530026 7 Li s 100 2.716668 6 Li py - 14 -2.323763 1 Li s 72 -2.256262 5 Li pz - 128 -2.241033 7 Li px 43 2.183555 3 H s - 10 1.550078 1 Li s 131 1.522566 7 Li s + 98 6.751709 6 Li s 69 -4.375903 5 Li s + 127 -4.392526 7 Li s 100 2.699008 6 Li py + 14 -2.409961 1 Li s 43 2.314055 3 H s + 72 -2.186139 5 Li pz 128 -2.179267 7 Li px + 131 1.870549 7 Li s 73 1.770370 5 Li s - Vector 54 Occ=0.000000D+00 E= 4.664910D-02 - MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.668369D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.575172 1 Li s 10 -14.738451 1 Li s - 73 -13.093824 5 Li s 131 -13.056114 7 Li s - 102 -8.045225 6 Li s 98 5.131027 6 Li s - 16 4.013644 1 Li py 69 3.614304 5 Li s - 127 3.621747 7 Li s 15 3.448588 1 Li px + 14 38.931310 1 Li s 10 -14.781631 1 Li s + 73 -14.425096 5 Li s 131 -14.376307 7 Li s + 102 -8.683281 6 Li s 98 4.901962 6 Li s + 16 4.366691 1 Li py 15 3.612330 1 Li px + 69 3.616236 5 Li s 127 3.615816 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.888924D-02 - MO Center= -8.4D-01, -4.1D-01, -8.2D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.954600D-02 + MO Center= -8.0D-01, -6.6D-01, -7.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.263354 6 Li s 14 -8.932609 1 Li s - 98 -3.477503 6 Li s 127 3.273382 7 Li s - 69 3.233245 5 Li s 12 -2.758065 1 Li py - 10 -2.613881 1 Li s 15 -2.552834 1 Li px - 17 -2.493076 1 Li pz 103 -2.341629 6 Li px + 102 11.400931 6 Li s 14 -5.868303 1 Li s + 98 -4.241573 6 Li s 127 3.021307 7 Li s + 69 2.928482 5 Li s 131 -2.838009 7 Li s + 12 -2.808793 1 Li py 10 -2.679883 1 Li s + 73 -2.635491 5 Li s 15 -2.250744 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.795271D-02 - MO Center= 1.2D-01, 1.9D+00, 1.1D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.657683D-02 + MO Center= 2.0D-01, -2.7D-01, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.482468 6 Li s 14 20.357464 1 Li s - 43 -5.194923 3 H s 150 4.960982 8 H s - 98 -4.232918 6 Li s 53 3.288688 4 H s - 103 3.178662 6 Li px 105 3.146004 6 Li pz - 33 2.817015 2 H s 17 2.671897 1 Li pz + 73 9.996653 5 Li s 131 -10.010838 7 Li s + 33 -4.752646 2 H s 69 -4.703907 5 Li s + 53 4.660234 4 H s 127 4.639325 7 Li s + 17 2.705248 1 Li pz 15 -2.545375 1 Li px + 134 1.994500 7 Li pz 74 -1.956700 5 Li px - Vector 57 Occ=0.000000D+00 E= 6.831382D-02 - MO Center= 2.6D-01, -3.5D-01, 2.6D-01, r^2= 2.7D+01 + Vector 57 Occ=0.000000D+00 E= 7.019354D-02 + MO Center= -1.1D-01, 9.6D-01, -1.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.216953 7 Li s 73 9.166338 5 Li s - 33 -5.008945 2 H s 53 4.678155 4 H s - 69 -4.513464 5 Li s 127 4.431738 7 Li s - 15 -2.377440 1 Li px 17 2.179751 1 Li pz - 74 -1.907980 5 Li px 134 1.863336 7 Li pz + 102 12.902717 6 Li s 14 -10.616166 1 Li s + 33 -6.274534 2 H s 53 -6.271567 4 H s + 43 4.343893 3 H s 150 -4.191121 8 H s + 98 3.679812 6 Li s 10 3.337037 1 Li s + 42 -2.095991 3 H s 149 1.877960 8 H s - Vector 58 Occ=0.000000D+00 E= 7.019010D-02 - MO Center= -4.1D-01, -9.7D-01, -4.2D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.165051D-02 + MO Center= -1.3D-01, 2.6D-01, -1.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.001842 1 Li s 102 -12.983261 6 Li s - 33 -7.561648 2 H s 53 -7.580735 4 H s - 10 4.939125 1 Li s 103 2.247818 6 Li px - 105 2.206284 6 Li pz 11 2.183765 1 Li px - 13 2.155846 1 Li pz 69 1.959337 5 Li s + 14 21.394612 1 Li s 102 -21.406780 6 Li s + 53 -4.955403 4 H s 33 -4.842884 2 H s + 10 3.908555 1 Li s 43 -3.592013 3 H s + 103 3.477576 6 Li px 150 3.429100 8 H s + 105 3.406065 6 Li pz 15 2.385537 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.245425D-02 - MO Center= -7.2D-01, -1.3D+00, -7.2D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.445534D-02 + MO Center= -7.0D-01, -1.3D+00, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.316929 5 Li s 127 -4.318414 7 Li s - 13 3.353689 1 Li pz 11 -3.294736 1 Li px - 73 -3.028406 5 Li s 131 3.010249 7 Li s - 17 -2.271812 1 Li pz 15 2.246559 1 Li px - 70 -1.756125 5 Li px 130 1.764563 7 Li pz + 69 4.169609 5 Li s 127 -4.132188 7 Li s + 13 3.461875 1 Li pz 11 -3.353902 1 Li px + 131 2.791439 7 Li s 73 -2.768807 5 Li s + 15 2.222135 1 Li px 17 -2.229657 1 Li pz + 130 1.749108 7 Li pz 70 -1.713990 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.783669D-02 - MO Center= 2.4D-01, -7.7D-01, 2.3D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.741872D-02 + MO Center= 1.7D-01, -7.6D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.235994 1 Li s 98 -7.112501 6 Li s - 10 5.482168 1 Li s 73 -4.316688 5 Li s - 131 -4.316917 7 Li s 33 3.933762 2 H s - 53 3.919338 4 H s 69 -3.428999 5 Li s - 127 -3.431232 7 Li s 99 2.116777 6 Li px + 14 11.157863 1 Li s 98 -6.697882 6 Li s + 10 5.927440 1 Li s 73 -4.675479 5 Li s + 131 -4.630008 7 Li s 127 -3.678581 7 Li s + 69 -3.639190 5 Li s 33 3.553063 2 H s + 53 3.513442 4 H s 99 2.011372 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.189704D-01 - MO Center= -2.3D-01, -4.7D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.201182D-01 + MO Center= -2.2D-01, -4.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.089780 6 Li s 14 -1.822442 1 Li s - 10 -1.794096 1 Li s 73 1.740464 5 Li s - 131 1.746973 7 Li s 102 -1.605386 6 Li s - 94 -0.867808 6 Li s 99 -0.809632 6 Li px - 101 -0.793335 6 Li pz 143 -0.791704 7 Li dxz + 98 1.849129 6 Li s 10 -1.607657 1 Li s + 102 -1.529778 6 Li s 73 1.488655 5 Li s + 131 1.470699 7 Li s 14 -1.330368 1 Li s + 85 -0.792974 5 Li dxz 143 -0.772854 7 Li dxz + 94 -0.744540 6 Li s 99 -0.731054 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.216822D-01 - MO Center= -5.3D-01, -1.5D-01, -5.2D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.216106D-01 + MO Center= -5.7D-01, -1.4D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.092445 4 H s 33 1.079444 2 H s - 32 -0.790928 2 H s 52 0.793658 4 H s - 83 0.560015 5 Li dxx 146 -0.552111 7 Li dzz - 142 0.477519 7 Li dxy 13 -0.473049 1 Li pz - 87 -0.466353 5 Li dyz 11 0.463008 1 Li px + 33 1.095379 2 H s 53 -1.097135 4 H s + 52 0.751362 4 H s 32 -0.710832 2 H s + 146 -0.567582 7 Li dzz 83 0.559538 5 Li dxx + 13 -0.503688 1 Li pz 87 -0.471836 5 Li dyz + 142 0.470338 7 Li dxy 11 0.438180 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.294162D-01 - MO Center= -4.3D-01, -5.6D-01, -4.4D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.299363D-01 + MO Center= -4.3D-01, -5.7D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.460236 1 Li s 98 -4.167938 6 Li s - 69 -2.887575 5 Li s 127 -2.887250 7 Li s - 14 2.436424 1 Li s 33 2.029667 2 H s - 53 1.985730 4 H s 12 1.362122 1 Li py - 11 1.287620 1 Li px 13 1.265157 1 Li pz + 10 6.419769 1 Li s 98 -4.109754 6 Li s + 69 -2.821357 5 Li s 127 -2.830811 7 Li s + 14 2.592990 1 Li s 33 1.855278 2 H s + 53 1.817209 4 H s 12 1.347704 1 Li py + 99 1.275124 6 Li px 11 1.247114 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.326820D-01 - MO Center= 4.1D-03, -7.6D-01, 3.1D-03, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.329003D-01 + MO Center= -1.4D-02, -7.3D-01, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.703578 2 H s 53 -3.707035 4 H s - 13 -1.035002 1 Li pz 11 1.007612 1 Li px - 32 -0.655838 2 H s 52 0.658586 4 H s - 144 -0.564923 7 Li dyy 86 0.558376 5 Li dyy - 116 0.551812 6 Li dyz 113 -0.541919 6 Li dxy + 33 3.520920 2 H s 53 -3.525194 4 H s + 13 -1.094237 1 Li pz 11 1.088255 1 Li px + 32 -0.727117 2 H s 52 0.722868 4 H s + 86 0.566393 5 Li dyy 144 -0.568591 7 Li dyy + 116 0.531234 6 Li dyz 113 -0.519575 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.633605D-01 - MO Center= -1.6D-01, -6.8D-01, -2.1D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.633022D-01 + MO Center= -2.9D-01, -3.2D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.016294 1 Li s 102 2.499971 6 Li s - 53 2.246832 4 H s 33 2.017754 2 H s - 131 -1.997294 7 Li s 98 -1.804538 6 Li s - 69 -1.734179 5 Li s 73 -1.731332 5 Li s - 127 -1.699865 7 Li s 14 1.397532 1 Li s + 131 3.028028 7 Li s 53 -2.523302 4 H s + 10 -1.743835 1 Li s 73 -1.620037 5 Li s + 33 0.976998 2 H s 15 0.966274 1 Li px + 17 -0.941127 1 Li pz 102 -0.866167 6 Li s + 143 -0.836120 7 Li dxz 69 0.819192 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.641308D-01 - MO Center= -5.1D-01, -2.6D-01, -4.5D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.634460D-01 + MO Center= -3.9D-01, -6.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.725510 5 Li s 131 2.521225 7 Li s - 33 2.490647 2 H s 53 -2.265338 4 H s - 17 -1.014519 1 Li pz 15 0.994392 1 Li px - 85 0.868364 5 Li dxz 143 -0.846500 7 Li dxz - 144 -0.707930 7 Li dyy 86 0.652737 5 Li dyy + 10 3.980253 1 Li s 73 -2.611240 5 Li s + 33 2.509045 2 H s 102 2.010495 6 Li s + 127 -1.643982 7 Li s 98 -1.629087 6 Li s + 69 -1.556690 5 Li s 14 1.348725 1 Li s + 12 1.335627 1 Li py 53 1.004499 4 H s - Vector 67 Occ=0.000000D+00 E= 1.698071D-01 - MO Center= -6.7D-02, -6.7D-01, -6.3D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.692599D-01 + MO Center= -7.6D-02, -6.4D-01, -4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.823030 2 H s 53 -0.816966 4 H s - 84 -0.799660 5 Li dxy 145 0.790751 7 Li dyz - 32 0.741062 2 H s 52 -0.742260 4 H s - 116 -0.736776 6 Li dyz 113 0.725458 6 Li dxy - 142 0.729044 7 Li dxy 87 -0.719039 5 Li dyz + 145 0.793771 7 Li dyz 84 -0.787446 5 Li dxy + 142 0.758216 7 Li dxy 87 -0.748330 5 Li dyz + 116 -0.744383 6 Li dyz 52 -0.731977 4 H s + 32 0.725544 2 H s 113 0.728303 6 Li dxy + 33 0.580029 2 H s 53 -0.550015 4 H s - Vector 68 Occ=0.000000D+00 E= 2.010899D-01 - MO Center= -1.2D-01, -5.5D-01, -1.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.014477D-01 + MO Center= -1.2D-01, -5.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.504922 1 Li s 14 1.593229 1 Li s - 131 -1.369995 7 Li s 73 -1.362784 5 Li s - 98 -1.245304 6 Li s 87 -0.966577 5 Li dyz - 102 0.970937 6 Li s 142 -0.968122 7 Li dxy - 11 0.755678 1 Li px 13 0.745472 1 Li pz + 10 2.632126 1 Li s 131 -1.349674 7 Li s + 73 -1.333791 5 Li s 102 1.300881 6 Li s + 14 1.206350 1 Li s 98 -1.168540 6 Li s + 87 -1.024528 5 Li dyz 142 -1.017412 7 Li dxy + 11 0.759014 1 Li px 13 0.750785 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.054659D-01 - MO Center= -3.5D-01, -9.1D-01, -3.5D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.062851D-01 + MO Center= -3.9D-01, -9.0D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.676460 2 H s 53 -2.656262 4 H s - 73 -1.311290 5 Li s 131 1.294404 7 Li s - 9 -1.069086 1 Li pz 84 -1.055345 5 Li dxy - 145 1.058037 7 Li dyz 7 1.048541 1 Li px - 17 -0.909893 1 Li pz 15 0.896971 1 Li px + 33 2.415576 2 H s 53 -2.311978 4 H s + 73 -1.238228 5 Li s 131 1.148186 7 Li s + 9 -1.138321 1 Li pz 7 1.119013 1 Li px + 84 -1.089966 5 Li dxy 145 1.084409 7 Li dyz + 69 -0.967225 5 Li s 17 -0.934441 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.099767D-01 - MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.089274D-01 + MO Center= 1.1D-01, -1.2D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.504928 1 Li s 53 2.670523 4 H s - 33 2.653106 2 H s 14 2.583374 1 Li s - 69 -2.471933 5 Li s 127 -2.477756 7 Li s - 98 -1.802122 6 Li s 73 -1.599119 5 Li s - 131 -1.606453 7 Li s 114 1.443764 6 Li dxz + 10 3.172312 1 Li s 14 2.779844 1 Li s + 53 2.559061 4 H s 33 2.394748 2 H s + 127 -2.349719 7 Li s 69 -2.299775 5 Li s + 98 -1.580079 6 Li s 131 -1.585972 7 Li s + 73 -1.491625 5 Li s 114 1.477861 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.235405D-01 - MO Center= -4.8D-02, -1.0D+00, -5.4D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.235769D-01 + MO Center= 2.0D-02, -1.1D+00, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.468481 6 Li s 102 -3.613028 6 Li s - 10 2.396506 1 Li s 69 -2.305306 5 Li s - 127 -2.301312 7 Li s 73 1.520118 5 Li s - 131 1.519197 7 Li s 33 -1.218267 2 H s - 53 -1.209316 4 H s 72 -1.044973 5 Li pz + 98 4.651602 6 Li s 102 -3.319595 6 Li s + 10 2.740369 1 Li s 69 -2.339173 5 Li s + 127 -2.350219 7 Li s 131 1.549043 7 Li s + 73 1.527483 5 Li s 53 -1.439798 4 H s + 33 -1.419553 2 H s 99 -1.143568 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.383966D-01 - MO Center= -8.7D-01, -1.4D+00, -8.7D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.422595D-01 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.932908 2 H s 52 -1.937448 4 H s - 33 1.804283 2 H s 53 -1.810576 4 H s - 131 1.533667 7 Li s 73 -1.521068 5 Li s - 24 1.356344 1 Li dxx 29 -1.350112 1 Li dzz - 127 -1.025204 7 Li s 69 0.997770 5 Li s + 32 1.771227 2 H s 52 -1.534686 4 H s + 33 1.506460 2 H s 29 -1.401954 1 Li dzz + 24 1.354126 1 Li dxx 73 -1.257000 5 Li s + 131 0.974731 7 Li s 53 -0.898741 4 H s + 69 0.822883 5 Li s 127 -0.774080 7 Li s - Vector 73 Occ=0.000000D+00 E= 2.433061D-01 - MO Center= -9.7D-03, -1.2D+00, -1.7D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.428412D-01 + MO Center= -9.3D-02, -1.1D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.956106 1 Li s 98 -5.541796 6 Li s - 33 4.200805 2 H s 53 4.177297 4 H s - 102 -2.384684 6 Li s 73 -2.076037 5 Li s - 131 -2.081304 7 Li s 6 -1.575567 1 Li s - 32 1.467757 2 H s 52 1.457998 4 H s + 14 7.032359 1 Li s 98 -4.835710 6 Li s + 53 3.817353 4 H s 33 3.630776 2 H s + 102 -2.925476 6 Li s 131 -1.987816 7 Li s + 73 -1.760110 5 Li s 6 -1.611885 1 Li s + 52 1.534839 4 H s 114 1.384775 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.578969D-01 - MO Center= 1.8D-01, -7.5D-01, 1.9D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.578079D-01 + MO Center= 1.7D-01, -7.2D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.647676 5 Li s 127 -2.660317 7 Li s - 73 -1.903065 5 Li s 131 1.903011 7 Li s - 33 1.826814 2 H s 53 -1.807612 4 H s - 87 -1.186030 5 Li dyz 142 1.186061 7 Li dxy - 116 1.092969 6 Li dyz 113 -1.081182 6 Li dxy + 127 -2.543657 7 Li s 69 2.528062 5 Li s + 73 -1.753816 5 Li s 131 1.722255 7 Li s + 33 1.636750 2 H s 53 -1.556492 4 H s + 142 1.131692 7 Li dxy 87 -1.121182 5 Li dyz + 116 1.099281 6 Li dyz 113 -1.085200 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.765678D-01 - MO Center= -3.2D-01, -9.5D-01, -3.2D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.779143D-01 + MO Center= -1.8D-01, -9.6D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.448598 1 Li s 10 -3.905833 1 Li s - 32 3.504716 2 H s 52 3.507526 4 H s - 73 -3.440299 5 Li s 131 -3.456193 7 Li s - 33 2.731005 2 H s 53 2.733254 4 H s - 94 -2.067644 6 Li s 69 -1.448979 5 Li s + 14 5.218203 1 Li s 10 -4.611392 1 Li s + 52 3.667277 4 H s 32 3.604621 2 H s + 131 -2.702826 7 Li s 53 2.617328 4 H s + 33 2.582960 2 H s 73 -2.588636 5 Li s + 94 -1.987332 6 Li s 65 -1.582349 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.833535D-01 - MO Center= -3.8D-01, -8.0D-01, -3.8D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.836983D-01 + MO Center= -5.2D-01, -6.7D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.357561 1 Li s 102 -5.822896 6 Li s - 33 -2.858432 2 H s 53 -2.854624 4 H s - 10 2.436951 1 Li s 94 2.111837 6 Li s - 73 -1.999991 5 Li s 131 -1.996428 7 Li s - 65 1.662897 5 Li s 123 1.659955 7 Li s + 14 11.205166 1 Li s 102 -5.736016 6 Li s + 73 -2.907975 5 Li s 131 -2.863754 7 Li s + 53 -2.125377 4 H s 33 -2.104154 2 H s + 94 1.515388 6 Li s 10 1.417484 1 Li s + 65 1.329209 5 Li s 123 1.305997 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.065951D-01 - MO Center= 6.8D-02, -4.3D-01, 1.7D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.073035D-01 + MO Center= -5.9D-03, -3.3D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.812105 6 Li s 14 -6.552790 1 Li s - 10 6.253382 1 Li s 94 -4.229456 6 Li s - 98 -3.772215 6 Li s 95 3.431407 6 Li px - 97 3.056682 6 Li pz 7 3.026591 1 Li px - 9 3.011020 1 Li pz 6 2.776110 1 Li s + 102 7.807051 6 Li s 14 -5.904093 1 Li s + 10 5.571301 1 Li s 94 -4.167896 6 Li s + 95 3.778845 6 Li px 98 -3.607069 6 Li s + 9 2.982215 1 Li pz 7 2.844891 1 Li px + 97 2.613917 6 Li pz 6 2.594195 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.070053D-01 - MO Center= -4.3D-02, -6.8D-01, -1.6D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.076892D-01 + MO Center= 1.4D-01, -6.5D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.248394 5 Li s 131 -7.275175 7 Li s - 52 5.110124 4 H s 32 -4.990027 2 H s - 33 -3.386597 2 H s 53 3.344746 4 H s - 65 -2.901841 5 Li s 97 2.854864 6 Li pz - 123 2.723522 7 Li s 95 -2.461764 6 Li px + 131 -7.373821 7 Li s 73 7.008640 5 Li s + 52 4.940739 4 H s 32 -4.493458 2 H s + 97 3.037361 6 Li pz 65 -2.979434 5 Li s + 33 -2.750563 2 H s 53 2.685175 4 H s + 123 2.332341 7 Li s 67 2.169197 5 Li py - Vector 79 Occ=0.000000D+00 E= 3.190300D-01 - MO Center= -1.9D-01, 1.3D+00, -1.7D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.185478D-01 + MO Center= -1.9D-01, 1.1D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.285039 1 Li s 14 -2.470941 1 Li s - 65 -2.216841 5 Li s 123 -2.216056 7 Li s - 73 2.198869 5 Li s 131 2.206980 7 Li s - 127 -2.009258 7 Li s 69 -1.996218 5 Li s - 98 -1.433350 6 Li s 102 -1.287509 6 Li s + 10 4.061267 1 Li s 14 -3.228866 1 Li s + 65 -2.226366 5 Li s 123 -2.220315 7 Li s + 73 2.157055 5 Li s 131 2.146748 7 Li s + 69 -2.035920 5 Li s 127 -2.041025 7 Li s + 98 -1.849678 6 Li s 6 1.456045 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.343133D-01 - MO Center= -1.3D-01, -4.6D-01, -1.1D-01, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.338372D-01 + MO Center= -1.1D-01, -3.4D-01, -5.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.655017 6 Li s 14 11.961541 1 Li s - 98 3.333568 6 Li s 94 2.973794 6 Li s - 26 -2.624372 1 Li dxz 95 -2.534488 6 Li px - 97 -2.499009 6 Li pz 7 -2.219117 1 Li px - 9 -2.184218 1 Li pz 123 -2.023820 7 Li s + 102 -12.156858 6 Li s 14 11.256371 1 Li s + 98 3.274430 6 Li s 94 2.959359 6 Li s + 26 -2.581536 1 Li dxz 95 -2.429312 6 Li px + 97 -2.399860 6 Li pz 123 -2.131894 7 Li s + 7 -2.113096 1 Li px 65 -2.068418 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.460906D-01 - MO Center= -4.2D-01, -8.8D-02, -4.4D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.444016D-01 + MO Center= -4.5D-01, 1.8D-02, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.571499 5 Li s 131 -9.605687 7 Li s - 17 2.522636 1 Li pz 15 -2.471785 1 Li px - 65 -2.440845 5 Li s 123 2.438643 7 Li s - 9 -2.321337 1 Li pz 7 2.269588 1 Li px - 69 -1.991027 5 Li s 127 1.995174 7 Li s + 73 9.987202 5 Li s 131 -9.805617 7 Li s + 9 -2.545996 1 Li pz 17 2.540192 1 Li pz + 15 -2.525056 1 Li px 7 2.476517 1 Li px + 123 2.450384 7 Li s 65 -2.411213 5 Li s + 32 2.064647 2 H s 66 2.052106 5 Li px - Vector 82 Occ=0.000000D+00 E= 3.469336D-01 - MO Center= -4.5D-01, -2.8D-01, -4.1D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.454243D-01 + MO Center= -3.3D-01, -2.8D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.083809 1 Li s 73 -2.154914 5 Li s - 131 -1.977815 7 Li s 6 -1.890360 1 Li s - 10 -1.624837 1 Li s 26 1.328951 1 Li dxz - 32 -1.046655 2 H s 52 -1.002243 4 H s - 33 -0.901177 2 H s 53 -0.865281 4 H s + 14 5.843677 1 Li s 131 -2.767975 7 Li s + 10 -2.269420 1 Li s 6 -2.162641 1 Li s + 73 -1.945540 5 Li s 26 1.244400 1 Li dxz + 52 -0.921998 4 H s 27 0.793789 1 Li dyy + 16 0.746958 1 Li py 86 0.742470 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.616509D-01 - MO Center= -6.5D-01, -7.9D-01, -6.6D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.637110D-01 + MO Center= -7.4D-01, -8.3D-01, -7.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.604602 7 Li s 73 -1.575561 5 Li s - 69 -1.469107 5 Li s 127 1.460906 7 Li s - 32 -1.451785 2 H s 52 1.454121 4 H s - 13 -1.110008 1 Li pz 11 1.095337 1 Li px - 33 -1.058043 2 H s 53 1.057264 4 H s + 127 -1.623450 7 Li s 69 1.583078 5 Li s + 13 1.196007 1 Li pz 11 -1.179633 1 Li px + 32 1.141692 2 H s 52 -1.122977 4 H s + 28 1.072059 1 Li dyz 25 -1.046051 1 Li dxy + 130 0.855587 7 Li pz 70 -0.833441 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.669275D-01 - MO Center= -4.5D-01, 1.2D-01, -4.6D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.655335D-01 + MO Center= -4.4D-01, 6.8D-02, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.776406 5 Li py 121 -0.777390 7 Li py - 131 -0.777332 7 Li s 71 0.747005 5 Li py - 73 0.747358 5 Li s 129 -0.750156 7 Li py - 68 -0.698052 5 Li pz 67 -0.693615 5 Li py - 125 0.694562 7 Li py 124 0.689646 7 Li px + 63 0.773145 5 Li py 121 -0.774231 7 Li py + 71 0.732071 5 Li py 129 -0.735386 7 Li py + 68 -0.675370 5 Li pz 124 0.662616 7 Li px + 131 -0.656147 7 Li s 33 -0.638244 2 H s + 53 0.633840 4 H s 126 -0.614052 7 Li pz - Vector 85 Occ=0.000000D+00 E= 3.739186D-01 - MO Center= -1.9D-01, -8.4D-01, -1.9D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.736914D-01 + MO Center= -2.0D-01, -7.9D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.409267 1 Li s 102 -2.326258 6 Li s - 98 -1.700939 6 Li s 32 1.514732 2 H s - 52 1.507149 4 H s 10 1.491946 1 Li s - 94 -1.417049 6 Li s 6 1.398460 1 Li s - 65 0.983034 5 Li s 123 0.976664 7 Li s + 14 2.070783 1 Li s 102 -2.068652 6 Li s + 10 1.771377 1 Li s 6 1.643100 1 Li s + 98 -1.491909 6 Li s 32 1.461920 2 H s + 52 1.441257 4 H s 94 -1.056681 6 Li s + 65 0.983952 5 Li s 123 0.978990 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.811109D-01 - MO Center= -4.9D-01, -8.1D-01, -4.8D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.793098D-01 + MO Center= 8.0D-02, -5.4D-01, 3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.346415 1 Li s 10 -4.610988 1 Li s - 131 -3.939219 7 Li s 73 -3.908392 5 Li s - 6 -2.818000 1 Li s 102 -2.792922 6 Li s - 127 2.281608 7 Li s 69 2.261951 5 Li s - 94 -2.177449 6 Li s 112 1.840274 6 Li dxx + 9 -1.303116 1 Li pz 33 -1.298214 2 H s + 53 1.261387 4 H s 7 1.237778 1 Li px + 66 1.104042 5 Li px 126 -1.095454 7 Li pz + 125 -1.016518 7 Li py 67 1.006753 5 Li py + 28 -0.955058 1 Li dyz 25 0.936278 1 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.837983D-01 - MO Center= 1.2D-01, -6.1D-01, 6.9D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.816293D-01 + MO Center= -4.9D-01, -6.6D-01, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.831524 2 H s 53 -1.825219 4 H s - 9 1.462943 1 Li pz 7 -1.443238 1 Li px - 66 -1.257042 5 Li px 126 1.250560 7 Li pz - 67 -1.081927 5 Li py 125 1.069084 7 Li py - 28 0.986077 1 Li dyz 87 -0.981829 5 Li dyz + 14 11.837835 1 Li s 10 -4.222891 1 Li s + 73 -3.901254 5 Li s 131 -3.910858 7 Li s + 102 -3.317703 6 Li s 6 -2.633917 1 Li s + 94 -2.112906 6 Li s 69 2.088332 5 Li s + 127 2.081305 7 Li s 112 1.796494 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.911500D-01 - MO Center= -2.4D-01, -9.7D-01, -2.0D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.897192D-01 + MO Center= -3.5D-01, -8.4D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.198910 6 Li s 98 2.070119 6 Li s - 94 1.640124 6 Li s 10 -1.402705 1 Li s - 73 1.178589 5 Li s 131 1.134290 7 Li s - 6 -1.017154 1 Li s 11 -1.006186 1 Li px - 13 -0.987234 1 Li pz 32 -0.883065 2 H s + 98 2.339221 6 Li s 102 -2.306518 6 Li s + 73 2.067373 5 Li s 131 2.010780 7 Li s + 14 -1.818869 1 Li s 94 1.797078 6 Li s + 10 -1.109424 1 Li s 11 -1.039637 1 Li px + 13 -1.039194 1 Li pz 115 -0.943151 6 Li dyy - Vector 89 Occ=0.000000D+00 E= 3.991154D-01 - MO Center= -3.0D-01, -1.0D-01, -3.1D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.004676D-01 + MO Center= -2.5D-01, -3.8D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.254286 1 Li s 73 -4.425526 5 Li s - 131 -4.400372 7 Li s 26 -2.462886 1 Li dxz - 6 -2.366004 1 Li s 10 -2.342096 1 Li s - 7 -1.201499 1 Li px 67 1.188959 5 Li py - 125 1.187506 7 Li py 9 -1.170679 1 Li pz + 14 9.714354 1 Li s 73 -4.258171 5 Li s + 131 -4.262048 7 Li s 10 -2.761222 1 Li s + 26 -2.750139 1 Li dxz 6 -2.502588 1 Li s + 7 -1.426494 1 Li px 9 -1.368787 1 Li pz + 114 1.327879 6 Li dxz 16 1.144048 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.084820D-01 - MO Center= 1.6D-02, -6.6D-01, 6.1D-03, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.079750D-01 + MO Center= -1.6D-01, -5.8D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.168351 6 Li px 97 -2.172975 6 Li pz - 32 2.125274 2 H s 52 -2.097970 4 H s - 9 1.746432 1 Li pz 7 -1.705399 1 Li px - 66 -1.681805 5 Li px 126 1.685868 7 Li pz - 73 1.515520 5 Li s 83 1.489294 5 Li dxx + 9 -2.464358 1 Li pz 7 2.444947 1 Li px + 73 -1.987463 5 Li s 126 -1.979811 7 Li pz + 66 1.944295 5 Li px 97 1.915649 6 Li pz + 131 1.922592 7 Li s 146 1.890919 7 Li dzz + 83 -1.860884 5 Li dxx 95 -1.868674 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.142240D-01 - MO Center= 7.7D-01, -1.4D+00, 7.6D-01, r^2= 7.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.118012D-01 + MO Center= 7.7D-01, -1.3D+00, 7.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.555025 6 Li py 52 1.497634 4 H s - 102 -1.489943 6 Li s 32 1.470113 2 H s - 97 1.394325 6 Li pz 95 1.378317 6 Li px - 26 1.283665 1 Li dxz 6 1.208033 1 Li s - 92 -1.130678 6 Li py 131 1.051686 7 Li s + 96 1.610920 6 Li py 102 -1.555859 6 Li s + 32 1.517834 2 H s 52 1.454858 4 H s + 26 1.403720 1 Li dxz 95 1.340789 6 Li px + 6 1.320076 1 Li s 97 1.279514 6 Li pz + 92 -1.117945 6 Li py 114 -1.008506 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.242391D-01 - MO Center= -5.8D-01, -1.3D+00, -6.0D-01, r^2= 9.2D+00 + Vector 92 Occ=0.000000D+00 E= 4.255657D-01 + MO Center= -6.0D-01, -1.3D+00, -6.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.398416 1 Li s 73 -2.570326 5 Li s - 131 -2.532705 7 Li s 7 2.405700 1 Li px - 26 2.397654 1 Li dxz 95 2.283399 6 Li px - 9 2.266908 1 Li pz 97 2.201776 6 Li pz - 114 -2.070016 6 Li dxz 8 -1.717505 1 Li py + 14 7.119176 1 Li s 73 -2.839953 5 Li s + 131 -2.803036 7 Li s 7 2.460415 1 Li px + 26 2.420813 1 Li dxz 9 2.301774 1 Li pz + 95 2.242978 6 Li px 97 2.092585 6 Li pz + 114 -2.070614 6 Li dxz 8 -1.735734 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.289678D-01 - MO Center= -1.3D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.268224D-01 + MO Center= -4.9D-02, -4.3D-01, -8.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.290317 1 Li pz 7 3.164796 1 Li px - 32 2.448922 2 H s 52 -2.449140 4 H s - 83 -1.894868 5 Li dxx 146 1.897921 7 Li dzz - 65 1.867307 5 Li s 123 -1.862879 7 Li s - 28 -1.625712 1 Li dyz 25 1.614810 1 Li dxy + 9 -3.051586 1 Li pz 52 -3.057463 4 H s + 32 3.035183 2 H s 7 2.877715 1 Li px + 97 -1.819316 6 Li pz 95 1.667111 6 Li px + 65 1.571682 5 Li s 83 -1.557458 5 Li dxx + 123 -1.556818 7 Li s 146 1.556510 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.383096D-01 - MO Center= -1.9D-01, -2.8D-02, -1.9D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.377259D-01 + MO Center= -1.7D-01, -1.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.040861 1 Li s 52 -3.265973 4 H s - 32 -3.247075 2 H s 131 -3.084730 7 Li s - 73 -3.066581 5 Li s 112 2.169032 6 Li dxx - 117 2.167090 6 Li dzz 95 -1.782599 6 Li px - 97 -1.762375 6 Li pz 146 1.748344 7 Li dzz + 14 7.091495 1 Li s 52 -3.316788 4 H s + 32 -3.274435 2 H s 131 -3.034854 7 Li s + 73 -2.988824 5 Li s 112 2.227687 6 Li dxx + 117 2.213692 6 Li dzz 95 -1.887427 6 Li px + 97 -1.848846 6 Li pz 98 -1.775070 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.684705D-01 - MO Center= 7.1D-02, -6.4D-02, 3.2D-02, r^2= 1.3D+01 + Vector 95 Occ=0.000000D+00 E= 4.642271D-01 + MO Center= 9.9D-02, 1.7D-02, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.444070 4 H s 32 4.349184 2 H s - 73 2.440674 5 Li s 131 -2.423855 7 Li s - 53 2.144802 4 H s 33 -2.078390 2 H s - 69 -1.633705 5 Li s 127 1.614555 7 Li s - 7 1.380002 1 Li px 9 -1.322404 1 Li pz + 32 4.015178 2 H s 52 -3.969345 4 H s + 73 2.573575 5 Li s 131 -2.542096 7 Li s + 33 -2.438525 2 H s 53 2.428117 4 H s + 69 -1.771189 5 Li s 127 1.771790 7 Li s + 7 1.052339 1 Li px 9 -1.052155 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.699194D-01 - MO Center= -2.1D-01, 4.8D-02, -1.7D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.685158D-01 + MO Center= -1.7D-01, 3.7D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.318812 2 H s 52 3.186924 4 H s - 24 -2.750687 1 Li dxx 29 -2.753980 1 Li dzz - 6 2.519146 1 Li s 9 -2.358033 1 Li pz - 7 -2.333440 1 Li px 102 1.949749 6 Li s - 114 1.690498 6 Li dxz 27 -1.566361 1 Li dyy + 52 3.092762 4 H s 32 3.066694 2 H s + 24 -2.735488 1 Li dxx 29 -2.718458 1 Li dzz + 6 2.451436 1 Li s 7 -2.256739 1 Li px + 9 -2.222104 1 Li pz 114 1.588221 6 Li dxz + 27 -1.576451 1 Li dyy 33 -1.489979 2 H s - Vector 97 Occ=0.000000D+00 E= 4.975059D-01 - MO Center= 2.3D-01, 9.1D-01, 2.4D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.999325D-01 + MO Center= 2.5D-01, 8.9D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.344507 7 Li s 73 2.311485 5 Li s - 68 -1.598731 5 Li pz 124 1.584710 7 Li px - 7 1.410882 1 Li px 9 -1.357743 1 Li pz - 88 -1.238311 5 Li dzz 141 1.241709 7 Li dxx - 123 -1.220853 7 Li s 65 1.202884 5 Li s + 131 -2.495514 7 Li s 73 2.448641 5 Li s + 68 -1.626797 5 Li pz 124 1.605637 7 Li px + 7 1.527101 1 Li px 9 -1.487775 1 Li pz + 88 -1.262634 5 Li dzz 141 1.252858 7 Li dxx + 65 1.199128 5 Li s 123 -1.195311 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.034184D-01 - MO Center= 1.8D-01, 1.2D+00, 1.8D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.055524D-01 + MO Center= 1.5D-01, 1.2D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.133752 1 Li s 102 -3.572636 6 Li s - 42 2.191140 3 H s 10 -2.158487 1 Li s - 95 1.959280 6 Li px 97 1.942246 6 Li pz - 149 -1.943518 8 H s 32 1.915811 2 H s - 52 1.869212 4 H s 112 -1.776351 6 Li dxx + 14 3.885751 1 Li s 102 -3.468814 6 Li s + 10 -2.420438 1 Li s 42 2.234232 3 H s + 95 2.062327 6 Li px 97 2.039210 6 Li pz + 149 -2.006904 8 H s 43 -1.805094 3 H s + 112 -1.746823 6 Li dxx 150 1.753673 8 H s + + Vector 99 Occ=0.000000D+00 E= 5.214871D-01 + MO Center= 1.1D-01, 9.2D-01, 1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.357831 6 Li s 14 -4.602447 1 Li s + 53 3.262395 4 H s 33 3.232691 2 H s + 98 -2.977895 6 Li s 8 2.021295 1 Li py + 149 1.826140 8 H s 69 -1.749775 5 Li s + 127 -1.742800 7 Li s 43 1.638612 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.566040D-01 + MO Center= -1.5D-02, 5.2D-01, -9.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.002724 6 Li s 14 6.966983 1 Li s + 98 -3.741960 6 Li s 53 3.021059 4 H s + 33 2.887351 2 H s 43 -2.763832 3 H s + 42 2.739906 3 H s 150 2.709484 8 H s + 149 -2.523897 8 H s 10 2.350396 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.612667D-01 + MO Center= -6.7D-01, -1.2D+00, -5.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.543748 1 Li pz 7 2.363721 1 Li px + 33 2.084788 2 H s 53 -1.849259 4 H s + 123 1.841352 7 Li s 65 -1.721303 5 Li s + 32 -1.486441 2 H s 52 1.415256 4 H s + 28 -1.388965 1 Li dyz 25 1.364927 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.011626D-01 + MO Center= -1.8D-02, -6.0D-01, -2.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.594260 6 Li s 6 2.709690 1 Li s + 102 2.720750 6 Li s 131 -2.397671 7 Li s + 73 -2.381673 5 Li s 29 -2.253891 1 Li dzz + 14 2.239366 1 Li s 24 -2.239893 1 Li dxx + 112 -2.066684 6 Li dxx 117 -2.060442 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.412081D-01 + MO Center= 4.4D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.468901 4 H s 32 3.240722 2 H s + 65 1.168961 5 Li s 97 -1.137930 6 Li pz + 123 -1.027623 7 Li s 95 0.931912 6 Li px + 117 0.889904 6 Li dzz 112 -0.867156 6 Li dxx + 69 -0.829323 5 Li s 33 -0.824129 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.464178D-01 + MO Center= 2.7D-02, -1.0D+00, 2.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.114525 6 Li s 14 2.128992 1 Li s + 32 -1.921359 2 H s 10 1.705956 1 Li s + 52 -1.416714 4 H s 98 -1.324435 6 Li s + 95 -1.272129 6 Li px 123 1.252655 7 Li s + 9 -1.230677 1 Li pz 7 -1.175771 1 Li px + + Vector 105 Occ=0.000000D+00 E= 7.803195D-01 + MO Center= -1.7D-01, -1.3D+00, -2.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.622516 1 Li px 9 -2.632204 1 Li pz + 32 1.861920 2 H s 52 -1.861149 4 H s + 24 1.503216 1 Li dxx 29 -1.505512 1 Li dzz + 25 1.056595 1 Li dxy 28 -1.058449 1 Li dyz + 65 -0.997136 5 Li s 126 -0.991118 7 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.053651D-01 + MO Center= 1.7D-01, 1.5D+00, 2.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.938082 1 Li s 32 1.137532 2 H s + 102 -1.119876 6 Li s 52 1.030177 4 H s + 9 -0.864120 1 Li pz 7 -0.797985 1 Li px + 6 -0.729773 1 Li s 41 0.638974 3 H s + 10 -0.570085 1 Li s 154 0.553292 8 H px + + Vector 107 Occ=0.000000D+00 E= 8.083158D-01 + MO Center= 8.3D-02, -3.2D-01, 1.9D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.451962 7 Li s 65 1.347647 5 Li s + 32 0.960048 2 H s 52 -0.890917 4 H s + 131 0.827390 7 Li s 73 -0.747066 5 Li s + 142 0.703213 7 Li dxy 87 -0.666182 5 Li dyz + 146 0.661497 7 Li dzz 69 0.636484 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.190951D-01 + MO Center= 1.2D-01, 3.4D-01, -2.2D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.245058 4 H s 32 2.160636 2 H s + 65 -1.857205 5 Li s 123 -1.697902 7 Li s + 98 1.649276 6 Li s 53 -1.076403 4 H s + 10 -1.047965 1 Li s 102 -1.032758 6 Li s + 33 -1.019449 2 H s 87 0.763490 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.295460D-01 + MO Center= 3.3D-01, 2.4D+00, 2.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.270778 4 H s 32 -1.078596 2 H s + 49 0.783329 3 H pz 156 -0.775436 8 H pz + 47 -0.761545 3 H px 154 0.757084 8 H px + 65 -0.578153 5 Li s 7 -0.523042 1 Li px + 9 0.487701 1 Li pz 123 0.452759 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.355015D-01 + MO Center= 3.0D-01, 2.1D+00, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.416204 6 Li s 10 -1.155853 1 Li s + 98 1.098220 6 Li s 155 1.057235 8 H py + 48 -1.007696 3 H py 32 -0.852385 2 H s + 102 -0.828367 6 Li s 52 -0.787930 4 H s + 95 -0.714434 6 Li px 14 0.691745 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.735982D-01 + MO Center= 1.6D-01, -1.4D-01, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.816159 6 Li s 33 1.193153 2 H s + 53 1.177019 4 H s 65 -1.034756 5 Li s + 123 -0.998652 7 Li s 115 -0.985278 6 Li dyy + 32 -0.798061 2 H s 102 0.726767 6 Li s + 52 -0.717204 4 H s 98 -0.712759 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.080868D+00 + MO Center= -5.7D-01, 9.2D-03, -5.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.665197 7 Li dxy 81 -0.652480 5 Li dyz + 77 0.604885 5 Li dxx 140 -0.606101 7 Li dzz + 78 -0.572970 5 Li dxy 139 0.574318 7 Li dyz + 52 0.389831 4 H s 32 -0.387699 2 H s + 138 0.361230 7 Li dyy 142 -0.362029 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.092335D+00 + MO Center= -9.7D-01, 2.7D-02, -9.9D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.297340 1 Li s 10 0.999931 1 Li s + 98 -0.994729 6 Li s 137 -0.958590 7 Li dxz + 139 -0.961285 7 Li dyz 73 -0.789134 5 Li s + 131 -0.768085 7 Li s 78 -0.754702 5 Li dxy + 79 -0.739347 5 Li dxz 6 -0.673795 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.093219D+00 + MO Center= -5.2D-01, -3.5D-02, -5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.872271 1 Li s 139 -0.844231 7 Li dyz + 78 -0.779966 5 Li dxy 73 -0.670512 5 Li s + 81 -0.660590 5 Li dyz 136 -0.662388 7 Li dxy + 131 -0.652561 7 Li s 127 -0.548467 7 Li s + 69 -0.537327 5 Li s 10 0.534606 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.093411D+00 + MO Center= -9.7D-02, 2.1D-02, -1.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.072247 5 Li dxz 78 1.010785 5 Li dxy + 137 -0.882993 7 Li dxz 139 -0.748092 7 Li dyz + 53 -0.735763 4 H s 33 0.632317 2 H s + 65 0.589742 5 Li s 123 -0.558203 7 Li s + 85 -0.544876 5 Li dxz 84 -0.531420 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.126087D+00 + MO Center= -4.2D-01, -1.4D-01, -4.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.247364 2 H s 52 -1.244359 4 H s + 33 1.096950 2 H s 53 -1.098049 4 H s + 97 -0.914659 6 Li pz 95 0.905413 6 Li px + 117 0.657944 6 Li dzz 80 -0.654000 5 Li dyy + 138 0.655987 7 Li dyy 112 -0.640695 6 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.129582D+00 + MO Center= -3.7D-01, -2.9D-01, -4.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.846293 1 Li s 98 -2.633080 6 Li s + 10 2.451755 1 Li s 65 -1.731464 5 Li s + 123 -1.595374 7 Li s 27 -1.486799 1 Li dyy + 53 1.294095 4 H s 33 1.279839 2 H s + 69 -1.037390 5 Li s 102 1.017994 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.137042D+00 + MO Center= -3.7D-01, -5.0D-01, -3.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.898451 7 Li s 65 2.771285 5 Li s + 73 -1.711389 5 Li s 131 1.638768 7 Li s + 127 -1.297115 7 Li s 69 1.256240 5 Li s + 144 0.796092 7 Li dyy 32 0.791601 2 H s + 86 -0.793822 5 Li dyy 9 0.749376 1 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.141513D+00 + MO Center= 8.7D-02, -6.8D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.612581 1 Li s 6 2.202135 1 Li s + 33 -1.809449 2 H s 53 -1.796988 4 H s + 102 -1.409271 6 Li s 94 1.313187 6 Li s + 131 1.227304 7 Li s 73 1.117260 5 Li s + 14 -1.093847 1 Li s 98 0.867723 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.144007D+00 + MO Center= -2.9D-01, -7.2D-01, -1.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.487481 6 Li s 65 2.011946 5 Li s + 123 1.992280 7 Li s 10 -1.841222 1 Li s + 6 -1.699368 1 Li s 115 -1.378009 6 Li dyy + 117 -0.981783 6 Li dzz 112 -0.969031 6 Li dxx + 135 -0.897715 7 Li dxx 69 0.853795 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.147372D+00 + MO Center= -1.5D-01, -3.1D-01, -3.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.999310 4 H s 33 -0.887984 2 H s + 9 0.820797 1 Li pz 7 -0.782734 1 Li px + 83 0.687143 5 Li dxx 65 -0.674485 5 Li s + 78 -0.675643 5 Li dxy 139 0.651522 7 Li dyz + 84 0.638561 5 Li dxy 82 0.625016 5 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.161952D+00 + MO Center= 5.7D-01, -1.3D+00, 5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.001272 1 Li s 14 -1.356954 1 Li s + 108 1.030024 6 Li dxz 107 0.986467 6 Li dxy + 98 0.981447 6 Li s 110 0.948443 6 Li dyz + 113 -0.786681 6 Li dxy 116 -0.763590 6 Li dyz + 69 -0.757406 5 Li s 127 -0.760167 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.169055D+00 + MO Center= -6.5D-01, -1.4D+00, -6.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.476718 6 Li s 6 1.096766 1 Li s + 112 -1.066772 6 Li dxx 117 -1.053170 6 Li dzz + 65 -0.934465 5 Li s 123 -0.908512 7 Li s + 19 -0.865549 1 Li dxy 22 -0.846597 1 Li dyz + 21 -0.820954 1 Li dyy 108 0.820400 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.181339D+00 + MO Center= 9.3D-01, -1.4D+00, 9.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.358550 6 Li dyz 107 -1.317416 6 Li dxy + 123 -1.213349 7 Li s 65 1.202992 5 Li s + 33 -0.932776 2 H s 53 0.922975 4 H s + 73 0.874066 5 Li s 131 -0.870681 7 Li s + 116 -0.797655 6 Li dyz 52 0.788015 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.194196D+00 + MO Center= 2.6D-01, -1.2D+00, 2.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.266774 6 Li s 6 -3.509242 1 Li s + 123 -2.318464 7 Li s 65 -2.282855 5 Li s + 98 2.140922 6 Li s 102 -1.771545 6 Li s + 115 -1.458552 6 Li dyy 26 -1.447198 1 Li dxz + 114 1.387931 6 Li dxz 108 -1.247163 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.202923D+00 + MO Center= -4.4D-01, -1.3D+00, -4.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.959156 1 Li s 94 -1.652523 6 Li s + 32 0.872351 2 H s 19 -0.864352 1 Li dxy + 52 0.867114 4 H s 22 -0.841911 1 Li dyz + 33 -0.831935 2 H s 53 -0.818091 4 H s + 107 0.616077 6 Li dxy 110 0.602705 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.222177D+00 + MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.887554 5 Li s 123 -1.816912 7 Li s + 32 -1.189372 2 H s 52 1.183902 4 H s + 33 1.175772 2 H s 53 -1.166373 4 H s + 73 -1.098399 5 Li s 131 1.091630 7 Li s + 28 0.866345 1 Li dyz 25 -0.837089 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.253318D+00 + MO Center= -7.2D-01, -1.1D+00, -7.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.969858 6 Li s 6 -2.022997 1 Li s + 20 1.556557 1 Li dxz 10 -1.282770 1 Li s + 112 -1.191266 6 Li dxx 117 -1.186999 6 Li dzz + 123 -1.163462 7 Li s 115 -1.129211 6 Li dyy + 26 -1.080464 1 Li dxz 65 -1.083662 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.286835D+00 + MO Center= -8.8D-01, -1.2D+00, -8.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.556801 7 Li s 65 2.516209 5 Li s + 28 1.482254 1 Li dyz 25 -1.461692 1 Li dxy + 9 1.384822 1 Li pz 7 -1.353319 1 Li px + 22 -1.190738 1 Li dyz 19 1.174125 1 Li dxy + 73 -0.933224 5 Li s 131 0.929678 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.314741D+00 + MO Center= 2.6D-01, 2.1D+00, 2.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.613460 3 H s 148 -5.600343 8 H s + 65 -2.486741 5 Li s 47 2.457942 3 H px + 49 2.454403 3 H pz 154 2.458683 8 H px + 156 2.454579 8 H pz 123 -2.438845 7 Li s + 102 -1.385305 6 Li s 14 1.159777 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.344454D+00 + MO Center= 2.3D-01, -1.0D-01, 2.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.943705 8 H s 41 2.910809 3 H s + 14 1.943192 1 Li s 102 -1.347386 6 Li s + 47 1.306989 3 H px 49 1.303985 3 H pz + 154 1.291079 8 H px 156 1.289943 8 H pz + 6 -0.963276 1 Li s 98 -0.910945 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.399720D+00 + MO Center= 3.3D-01, -1.1D+00, 3.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.794544 5 Li s 123 -3.713606 7 Li s + 83 -1.507577 5 Li dxx 146 1.487597 7 Li dzz + 86 -1.383476 5 Li dyy 144 1.357633 7 Li dyy + 88 -1.304019 5 Li dzz 141 1.276480 7 Li dxx + 80 -0.856277 5 Li dyy 138 0.838625 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.450783D+00 + MO Center= -5.3D-01, -2.4D-01, -4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.048062 7 Li s 65 13.655933 5 Li s + 6 8.653303 1 Li s 94 6.167570 6 Li s + 141 -4.812469 7 Li dxx 88 -4.685635 5 Li dzz + 144 -4.690877 7 Li dyy 146 -4.709022 7 Li dzz + 83 -4.571507 5 Li dxx 86 -4.563284 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.455989D+00 + MO Center= -5.0D-01, 2.0D-02, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.600197 5 Li s 123 -15.261574 7 Li s + 88 -5.186356 5 Li dzz 86 -5.121749 5 Li dyy + 83 -5.081815 5 Li dxx 141 5.067858 7 Li dxx + 144 5.004280 7 Li dyy 146 4.970331 7 Li dzz + 77 -2.726006 5 Li dxx 61 -2.685414 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.522088D+00 + MO Center= 5.3D-01, -1.2D+00, 5.2D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.650629 6 Li s 6 7.976075 1 Li s + 65 -6.926944 5 Li s 123 -6.935539 7 Li s + 112 -6.825359 6 Li dxx 117 -6.815329 6 Li dzz + 115 -6.417976 6 Li dyy 109 -3.464575 6 Li dyy + 90 -3.410005 6 Li s 106 -3.179454 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.563581D+00 + MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.001067 1 Li s 94 -9.868372 6 Li s + 24 -7.218142 1 Li dxx 29 -7.212379 1 Li dzz + 27 -6.624939 1 Li dyy 123 -4.309421 7 Li s + 65 -4.277826 5 Li s 112 3.948112 6 Li dxx + 117 3.926197 6 Li dzz 21 -3.549978 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.242308D+00 + MO Center= 4.0D-01, 3.1D+00, 4.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.815760 1 Li s 73 -1.795724 5 Li s + 131 -1.799911 7 Li s 148 1.676920 8 H s + 41 1.259845 3 H s 147 -1.175548 8 H s + 149 -1.126754 8 H s 42 -1.109131 3 H s + 40 -1.070577 3 H s 65 -0.792536 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.349359D+00 + MO Center= 3.3D-01, 2.6D+00, 3.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.123766 6 Li s 41 3.541758 3 H s + 148 -3.331922 8 H s 14 -2.854790 1 Li s + 42 -2.086249 3 H s 149 1.892104 8 H s + 43 1.645006 3 H s 150 -1.489207 8 H s + 40 -1.101664 3 H s 147 0.965276 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.357263D+00 + MO Center= 1.8D-01, -7.9D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.693683 2 H s 52 2.689090 4 H s + 33 -1.920585 2 H s 53 -1.914856 4 H s + 31 -1.872602 2 H s 51 -1.868952 4 H s + 14 -1.591637 1 Li s 98 1.453449 6 Li s + 148 -1.298231 8 H s 41 1.200299 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.378626D+00 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.990400 2 H s 52 -2.995286 4 H s + 31 -1.983049 2 H s 51 1.986855 4 H s + 33 -1.496778 2 H s 53 1.498129 4 H s + 30 1.165062 2 H s 50 -1.167204 4 H s + 97 -0.576350 6 Li pz 95 0.568105 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.213337D+00 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.630859 1 Li s 148 0.588319 8 H s + 41 0.566439 3 H s 44 0.521753 3 H px + 46 0.520803 3 H pz 151 -0.521812 8 H px + 153 -0.521280 8 H pz 123 -0.430600 7 Li s + 65 -0.423925 5 Li s 47 -0.401866 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.542167D+00 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.598140 8 H px 153 -0.598936 8 H pz + 44 0.587608 3 H px 46 -0.588800 3 H pz + 131 0.475880 7 Li s 73 -0.471577 5 Li s + 127 -0.469090 7 Li s 69 0.466162 5 Li s + 154 -0.295038 8 H px 156 0.295483 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560309D+00 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.843871 8 H py 45 0.831834 3 H py + 98 -0.561946 6 Li s 102 0.551468 6 Li s + 6 -0.511496 1 Li s 48 -0.423937 3 H py + 155 -0.425627 8 H py 73 -0.402470 5 Li s + 131 -0.396639 7 Li s 27 0.350739 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.730829D+00 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.074231 2 H s 52 -1.076039 4 H s + 35 -0.817858 2 H py 55 0.816535 4 H py + 38 0.558592 2 H py 58 -0.558217 4 H py + 65 0.356623 5 Li s 123 -0.346459 7 Li s + 56 0.338284 4 H pz 97 -0.339378 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.747923D+00 + MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.902035 2 H s 52 0.904587 4 H s + 35 -0.820679 2 H py 55 -0.816567 4 H py + 94 -0.773213 6 Li s 38 0.567344 2 H py + 58 0.565030 4 H py 65 -0.490436 5 Li s + 123 -0.486491 7 Li s 95 0.434555 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.800206D+00 + MO Center= 7.3D-02, -1.3D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.494581 1 Li s 14 -1.103723 1 Li s + 36 -0.863531 2 H pz 54 -0.830564 4 H px + 102 0.740506 6 Li s 32 -0.683861 2 H s + 52 -0.649049 4 H s 39 0.644173 2 H pz + 57 0.619418 4 H px 65 0.622448 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.811731D+00 + MO Center= 2.0D-01, -1.1D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.887466 4 H px 52 -0.861063 4 H s + 36 0.853033 2 H pz 32 0.837215 2 H s + 7 0.757382 1 Li px 9 -0.742107 1 Li pz + 57 0.671001 4 H px 39 -0.644787 2 H pz + 24 0.382887 1 Li dxx 29 -0.383060 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.820297D+00 + MO Center= 3.7D-01, 2.9D+00, 3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.628326 3 H px 46 -0.628751 3 H pz + 151 -0.619356 8 H px 153 0.619827 8 H pz + 47 -0.458416 3 H px 49 0.458731 3 H pz + 154 0.452575 8 H px 156 -0.452918 8 H pz + 52 0.355153 4 H s 32 -0.351287 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.830296D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.913147 3 H py 152 -0.899153 8 H py + 48 -0.676903 3 H py 155 0.666353 8 H py + 98 0.651953 6 Li s 10 -0.498789 1 Li s + 65 0.383993 5 Li s 123 0.377008 7 Li s + 102 -0.331266 6 Li s 14 0.306535 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.943997D+00 + MO Center= 2.8D-01, -1.3D+00, 9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.739429 6 Li s 56 0.844029 4 H pz + 34 0.774777 2 H px 59 -0.732838 4 H pz + 37 -0.671136 2 H px 65 -0.627870 5 Li s + 14 0.608138 1 Li s 123 -0.564261 7 Li s + 98 -0.499569 6 Li s 115 -0.448357 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.954098D+00 + MO Center= 5.2D-02, -1.3D+00, 2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.919626 7 Li s 34 0.886695 2 H px + 65 0.859339 5 Li s 56 -0.819329 4 H pz + 37 -0.787230 2 H px 59 0.727869 4 H pz + 35 -0.366313 2 H py 73 -0.351869 5 Li s + 55 0.349023 4 H py 131 0.345882 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.287901D+00 + MO Center= -2.8D-01, -5.4D-01, -3.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.701043 5 Li s 123 2.688524 7 Li s + 94 2.273772 6 Li s 6 -1.949677 1 Li s + 60 -0.916554 5 Li s 118 -0.912022 7 Li s + 89 -0.735855 6 Li s 61 0.712002 5 Li s + 119 0.708368 7 Li s 88 -0.690512 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.314981D+00 + MO Center= -5.3D-01, -1.1D-02, -5.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.340989 5 Li s 123 -3.335977 7 Li s + 60 -1.144872 5 Li s 118 1.141531 7 Li s + 73 1.032965 5 Li s 131 -1.032280 7 Li s + 61 0.890657 5 Li s 88 -0.887855 5 Li dzz + 119 -0.887390 7 Li s 141 0.887403 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357438D+00 + MO Center= -5.1D-01, -9.6D-01, -5.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.122818 1 Li s 123 1.733260 7 Li s + 65 1.708524 5 Li s 94 -1.522343 6 Li s + 14 1.260215 1 Li s 1 -1.125255 1 Li s + 2 0.906913 1 Li s 102 -0.823168 6 Li s + 27 -0.798085 1 Li dyy 10 -0.784655 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.389813D+00 + MO Center= 2.9D-01, -1.4D+00, 2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.362377 6 Li s 6 2.803702 1 Li s + 89 -1.258576 6 Li s 90 1.022859 6 Li s + 1 -0.949062 1 Li s 112 -0.893924 6 Li dxx + 115 -0.895078 6 Li dyy 117 -0.893604 6 Li dzz + 106 -0.831737 6 Li dxx 111 -0.830985 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.021201D+00 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.654347 8 H s 41 1.639012 3 H s + 102 -1.312215 6 Li s 14 1.082602 1 Li s + 47 0.953149 3 H px 49 0.951592 3 H pz + 154 0.950138 8 H px 156 0.948763 8 H pz + 44 -0.827541 3 H px 46 -0.826204 3 H pz alpha - beta orbital overlaps @@ -111959,98 +175523,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.717 0.907 0.749 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.720 0.909 0.765 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 18 17 21 19 - overlap 0.885 0.746 0.858 0.969 0.934 0.888 0.658 0.809 0.617 0.650 + overlap 0.869 0.718 0.861 0.968 0.932 0.879 0.689 0.821 0.588 0.622 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 24 26 24 27 28 29 30 - overlap 0.630 0.676 0.873 0.657 0.694 0.507 0.782 0.770 0.951 0.809 + beta 21 25 22 24 26 23 27 28 29 30 + overlap 0.655 0.695 0.880 0.685 0.711 0.537 0.785 0.794 0.950 0.800 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.918 0.944 0.899 0.943 0.730 0.924 0.727 0.688 0.972 0.714 + beta 31 32 33 34 35 36 37 35 38 40 + overlap 0.923 0.921 0.889 0.946 0.684 0.931 0.781 0.659 0.972 0.698 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.974 0.786 0.898 0.823 0.837 0.886 0.655 0.680 0.719 0.977 + overlap 0.966 0.812 0.928 0.862 0.899 0.864 0.664 0.650 0.667 0.975 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 57 58 59 56 60 - overlap 0.728 0.935 0.768 0.876 0.862 0.926 0.739 0.936 0.806 0.936 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.777 0.939 0.826 0.882 0.873 0.942 0.783 0.951 0.846 0.935 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 66 65 67 68 69 70 - overlap 0.943 0.984 0.923 0.963 0.797 0.928 0.857 0.824 0.981 0.849 + beta 61 62 64 63 65 66 67 68 69 70 + overlap 0.940 0.985 0.983 0.935 0.857 0.942 0.895 0.741 0.970 0.756 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 77 78 79 80 - overlap 0.966 0.989 0.986 0.994 0.943 0.979 0.910 0.969 0.898 0.832 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.968 0.988 0.983 0.994 0.759 0.758 0.855 0.938 0.857 0.819 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 88 84 86 89 90 - overlap 0.908 0.784 0.920 0.940 0.719 0.857 0.728 0.870 0.873 0.932 + beta 82 81 83 85 86 88 84 87 89 90 + overlap 0.626 0.764 0.981 0.937 0.703 0.830 0.711 0.863 0.829 0.946 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 96 95 97 98 99 100 - overlap 0.977 0.995 0.831 0.824 0.995 0.992 0.993 0.997 0.996 0.997 + overlap 0.940 0.997 0.830 0.813 0.993 0.993 0.994 0.996 0.995 0.996 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.998 0.999 0.996 0.999 0.955 0.995 0.956 0.998 + overlap 0.996 0.997 0.998 0.999 0.994 0.998 0.986 0.993 0.991 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 122 118 - overlap 0.996 0.716 0.881 0.728 0.776 0.739 0.738 0.727 0.629 0.825 + beta 111 115 113 112 114 117 119 121 120 118 + overlap 0.994 0.788 0.817 0.800 0.686 0.685 0.825 0.818 0.596 0.898 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.689 0.531 0.642 0.880 0.806 0.994 0.912 0.980 0.995 0.996 + beta 120 116 123 124 125 126 127 128 130 129 + overlap 0.487 0.624 0.772 0.844 0.841 0.923 0.987 0.981 0.977 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.993 0.988 0.976 0.988 0.936 0.957 1.000 0.997 0.997 1.000 + overlap 0.974 0.996 0.976 0.997 0.948 0.969 1.000 0.982 0.983 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 149 148 147 150 - overlap 1.000 1.000 1.000 0.999 0.999 0.992 0.900 0.987 0.895 0.999 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 0.999 0.998 0.996 0.758 0.757 0.998 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.984 0.982 1.000 + overlap 0.999 0.997 1.000 0.976 0.975 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.36532657 y = -1.01527754 z = -0.36590972 + x = -0.37025530 y = -0.98428508 z = -0.37004745 moments of inertia (a.u.) ------------------ - 445.644391675474 6.864075195678 140.380472207138 - 6.864075195678 558.240642008340 7.743197846250 - 140.380472207138 7.743197846250 440.850223380630 + 442.183411345292 6.658764049987 139.308395241129 + 6.658764049987 561.458705753951 7.632653467337 + 139.308395241129 7.632653467337 437.925490753204 Multipole analysis of the density --------------------------------- @@ -112059,18 +175623,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.429432 3.527146 0.774314 -3.872028 - 1 0 1 0 -0.938167 4.631480 4.385628 -9.955275 - 1 0 0 1 0.415156 3.498762 0.789363 -3.872968 + 1 1 0 0 0.428832 3.548929 0.804589 -3.924686 + 1 0 1 0 -0.853361 4.475692 4.295101 -9.624155 + 1 0 0 1 0.401493 3.499240 0.819428 -3.917175 - 2 2 0 0 0.153612 -72.319320 -53.849720 126.322651 - 2 1 1 0 -0.254285 -3.470553 -2.703605 5.919874 - 2 1 0 1 -12.490785 23.545418 26.347951 -62.384153 - 2 0 2 0 -10.447846 -74.011078 -67.666693 131.229925 - 2 0 1 1 -0.355088 -3.401413 -2.693397 5.739722 - 2 0 0 2 0.580646 -73.195143 -54.809627 128.585416 + 2 2 0 0 0.437833 -72.599152 -54.296450 127.333434 + 2 1 1 0 -0.162999 -3.424292 -2.917779 6.179072 + 2 1 0 1 -12.210355 23.477270 26.321990 -62.009615 + 2 0 2 0 -11.169446 -72.680516 -66.395368 127.906438 + 2 0 1 1 -0.266856 -3.320050 -2.877262 5.930456 + 2 0 0 2 0.851103 -73.321501 -55.232747 129.405352 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 27.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -112086,29 +175710,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.037199 -2.795207 -2.022150 -0.000553 0.000095 -0.000551 - 2 h -1.809373 -2.451566 2.457928 0.000363 0.000098 0.000920 - 3 h 0.113803 5.975018 0.142071 -0.006310 -0.000264 -0.006300 - 4 h 2.441163 -2.431775 -1.866807 0.000942 0.000130 0.000244 - 5 li 2.755839 0.044268 -4.790925 -0.000233 0.000619 0.000659 - 6 li 2.064296 -2.907504 2.018831 -0.000653 -0.000041 -0.000553 - 7 li -4.742332 0.009771 2.830397 0.000625 0.000648 -0.000225 - 8 h 1.260567 5.899062 1.285381 0.005819 -0.001285 0.005806 + 1 li -1.995581 -2.760428 -1.978225 -0.000429 0.000695 -0.000423 + 2 h -1.859732 -2.489793 2.470105 -0.000547 -0.000550 0.001174 + 3 h 0.163206 5.932789 0.189287 -0.000778 -0.000618 -0.000786 + 4 h 2.445614 -2.466384 -1.926450 0.001153 -0.000426 -0.000838 + 5 li 2.705285 0.050908 -4.840701 -0.000324 0.000663 0.000711 + 6 li 2.102389 -2.789988 2.057559 0.000102 0.000418 0.000232 + 7 li -4.797819 0.016396 2.775416 0.000571 0.000772 -0.000331 + 8 h 1.283401 5.848569 1.307733 0.000253 -0.000954 0.000260 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.92 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.92 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -29.70453293 -5.0D-04 0.00631 0.00253 0.06942 0.14731 1875.9 +@ 25 -29.70466504 -4.3D-04 0.00117 0.00065 0.06165 0.11617 128.3 - Limiting step in negative mode 1 eval=-4.8D-04 grad=-1.7D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-3.2D-04 grad=-1.7D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -112141,9 +175765,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -112167,7 +175791,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -112179,1964 +175803,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1828.9 - Time prior to 1st pass: 1828.9 + Time after variat. SCF: 128.5 + Time prior to 1st pass: 128.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7048213369 -4.64D+01 2.82D-04 4.63D-05 1832.9 - 6.46D-05 4.55D-05 - d= 0,ls=0.0,diis 2 -29.7048445404 -2.32D-05 8.15D-05 5.98D-06 1836.8 - 2.17D-05 5.68D-06 - d= 0,ls=0.0,diis 3 -29.7048490364 -4.50D-06 3.08D-05 2.87D-07 1840.8 - 7.35D-06 2.78D-07 - d= 0,ls=0.0,diis 4 -29.7048493808 -3.44D-07 1.12D-05 5.34D-08 1844.7 - 2.79D-06 4.12D-08 - d= 0,ls=0.0,diis 5 -29.7048494500 -6.91D-08 7.11D-06 3.80D-09 1848.7 - 8.72D-07 1.97D-09 + d= 0,ls=0.0,diis 1 -29.7049225900 -4.64D+01 1.71D-04 1.71D-05 128.7 + 1.23D-04 1.49D-05 + d= 0,ls=0.0,diis 2 -29.7049510259 -2.84D-05 1.55D-04 1.87D-06 128.9 + 3.32D-05 1.35D-06 + d= 0,ls=0.0,diis 3 -29.7049531200 -2.09D-06 5.84D-05 3.98D-07 129.2 + 9.91D-06 3.30D-07 + d= 0,ls=0.0,diis 4 -29.7049535805 -4.60D-07 3.00D-05 1.17D-07 129.4 + 4.33D-06 6.45D-08 + d= 0,ls=0.0,diis 5 -29.7049534910 8.95D-08 1.87D-05 1.48D-07 129.6 + 2.18D-06 5.85D-08 + d= 0,ls=0.0,diis 6 -29.7049538606 -3.70D-07 5.70D-06 6.38D-09 129.8 + 8.46D-07 3.34D-09 - Total DFT energy = -29.704849449978 - One electron energy = -72.208113797498 - Coulomb energy = 31.610265978269 - Exchange-Corr. energy = -5.833587074955 - Nuclear repulsion energy = 16.726585444207 + Total DFT energy = -29.704953860607 + One electron energy = -72.235979588330 + Coulomb energy = 31.622368356748 + Exchange-Corr. energy = -5.833929672077 + Nuclear repulsion energy = 16.742587043051 - Numeric. integr. density = 15.000004407604 + Numeric. integr. density = 15.000007773947 - Total iterative time = 19.8s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782672D+00 - MO Center= -2.5D+00, -8.7D-03, 1.5D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.783059D+00 + MO Center= 1.4D+00, 5.9D-03, -2.6D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587302 7 Li s 119 0.435991 7 Li s + 60 0.586670 5 Li s 61 0.435484 5 Li s + 65 0.090977 5 Li s 131 0.039549 7 Li s + 83 -0.036595 5 Li dxx 88 -0.036428 5 Li dzz + 86 -0.036029 5 Li dyy 73 -0.033730 5 Li s + 118 0.028097 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782561D+00 - MO Center= 1.5D+00, 9.5D-03, -2.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.783036D+00 + MO Center= -2.6D+00, -1.3D-02, 1.5D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587297 5 Li s 61 0.436004 5 Li s + 118 0.586674 7 Li s 119 0.435506 7 Li s + 123 0.090867 7 Li s 73 0.042941 5 Li s + 131 -0.037707 7 Li s 146 -0.036579 7 Li dzz + 141 -0.036293 7 Li dxx 144 -0.035932 7 Li dyy + 60 -0.027979 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765534D+00 + Vector 3 Occ=1.000000D+00 E=-1.767434D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587257 6 Li s 90 0.435304 6 Li s + 89 0.587294 6 Li s 90 0.435334 6 Li s + 94 0.086486 6 Li s 112 -0.039482 6 Li dxx + 117 -0.039361 6 Li dzz 115 -0.035478 6 Li dyy + 102 -0.027229 6 Li s 98 0.026478 6 Li s + 14 -0.025418 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.758333D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.756538D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588066 1 Li s 2 0.431768 1 Li s + 1 0.588064 1 Li s 2 0.431792 1 Li s + 6 0.106990 1 Li s 24 -0.046906 1 Li dxx + 29 -0.046896 1 Li dzz 14 -0.044803 1 Li s + 27 -0.043910 1 Li dyy 10 0.042210 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.656465D-01 - MO Center= 3.7D-01, 3.2D+00, 3.8D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.667151D-01 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247215 3 H s 148 0.247447 8 H s - 149 0.196603 8 H s 42 0.190002 3 H s - 40 0.181454 3 H s 147 0.181953 8 H s - 14 -0.171694 1 Li s + 41 0.247152 3 H s 148 0.247342 8 H s + 149 0.196047 8 H s 42 0.189091 3 H s + 40 0.181937 3 H s 147 0.182441 8 H s + 14 -0.177341 1 Li s 73 0.089175 5 Li s + 131 0.089152 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.893152D-01 - MO Center= 7.5D-02, -1.2D+00, 6.9D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.890537D-01 + MO Center= 7.5D-02, -1.2D+00, 6.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.246351 2 H s 52 0.245948 4 H s - 94 0.228861 6 Li s 6 0.195718 1 Li s - 31 0.166912 2 H s 51 0.166613 4 H s + 52 0.244827 4 H s 32 0.243559 2 H s + 94 0.231902 6 Li s 6 0.197303 1 Li s + 31 0.166252 2 H s 51 0.166790 4 H s + 65 0.124249 5 Li s 123 0.124057 7 Li s + 30 0.111721 2 H s 50 0.112073 4 H s - Vector 7 Occ=1.000000D+00 E=-2.604596D-01 - MO Center= 1.1D-01, -1.2D+00, 9.5D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.604237D-01 + MO Center= 9.4D-02, -1.2D+00, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298011 2 H s 52 -0.298347 4 H s - 31 0.187824 2 H s 51 -0.188056 4 H s - 65 -0.160037 5 Li s 123 0.159825 7 Li s + 32 0.297408 2 H s 52 -0.297030 4 H s + 31 0.187966 2 H s 51 -0.187524 4 H s + 65 -0.161989 5 Li s 123 0.162555 7 Li s + 30 0.123378 2 H s 50 -0.123065 4 H s + 61 0.059270 5 Li s 119 -0.059244 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.674751D-01 - MO Center= -1.4D+00, -1.8D-01, -1.4D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.680493D-01 + MO Center= -1.4D+00, -1.8D-01, -1.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.422456 1 Li s 10 0.404159 1 Li s - 102 -0.398028 6 Li s 6 0.222536 1 Li s - 65 0.220006 5 Li s 123 0.220883 7 Li s - 98 -0.188199 6 Li s + 14 0.427291 1 Li s 10 0.405535 1 Li s + 102 -0.390071 6 Li s 123 0.226645 7 Li s + 65 0.224552 5 Li s 6 0.214163 1 Li s + 98 -0.188857 6 Li s 66 -0.145267 5 Li px + 126 -0.144541 7 Li pz 94 -0.137300 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.436447D-01 - MO Center= -1.2D+00, 3.6D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.437301D-01 + MO Center= -1.2D+00, 3.5D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.469778 5 Li s 131 -0.469455 7 Li s - 69 0.353863 5 Li s 127 -0.353925 7 Li s - 65 0.325170 5 Li s 123 -0.325291 7 Li s + 73 0.482244 5 Li s 131 -0.482542 7 Li s + 69 0.352117 5 Li s 127 -0.349785 7 Li s + 65 0.329645 5 Li s 123 -0.329043 7 Li s + 124 0.147647 7 Li px 68 -0.145858 5 Li pz + 53 -0.133182 4 H s 33 0.132336 2 H s - Vector 10 Occ=0.000000D+00 E=-1.308169D-01 - MO Center= 4.9D-01, 7.5D-03, 4.8D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.305200D-01 + MO Center= 5.2D-01, -2.4D-03, 5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.792662 6 Li s 14 -0.377216 1 Li s - 69 0.310972 5 Li s 127 0.310613 7 Li s - 6 -0.253127 1 Li s 94 0.208071 6 Li s - 70 0.181032 5 Li px 130 0.181422 7 Li pz - 65 0.176773 5 Li s 123 0.177014 7 Li s + 102 0.773313 6 Li s 69 0.300574 5 Li s + 127 0.299540 7 Li s 14 -0.271035 1 Li s + 6 -0.255348 1 Li s 94 0.217813 6 Li s + 70 0.180177 5 Li px 130 0.179138 7 Li pz + 123 0.170372 7 Li s 65 0.168466 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.206200D-01 - MO Center= -2.4D-01, -2.5D+00, -2.5D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.204587D-01 + MO Center= -2.7D-01, -2.4D+00, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.988577 1 Li s 73 -0.973010 5 Li s - 131 -0.973348 7 Li s 98 0.413766 6 Li s - 102 0.280384 6 Li s 16 0.243923 1 Li py - 33 -0.202228 2 H s 53 -0.201385 4 H s - 15 0.182757 1 Li px 17 0.181272 1 Li pz + 14 2.113667 1 Li s 131 -1.011721 7 Li s + 73 -1.003480 5 Li s 98 0.383557 6 Li s + 16 0.262911 1 Li py 102 0.219343 6 Li s + 33 -0.190881 2 H s 53 -0.190564 4 H s + 10 0.185239 1 Li s 15 0.182128 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.131414D-01 - MO Center= 6.7D-01, -6.1D-01, 6.8D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.136852D-01 + MO Center= 6.6D-01, -5.9D-01, 6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.007433 6 Li s 14 -0.931868 1 Li s - 131 -0.540944 7 Li s 73 -0.508861 5 Li s - 10 0.296725 1 Li s 98 0.269341 6 Li s - 99 0.269565 6 Li px 101 0.261523 6 Li pz - 103 -0.260629 6 Li px 105 -0.254601 6 Li pz + 102 1.928179 6 Li s 14 -0.868816 1 Li s + 73 -0.526320 5 Li s 131 -0.517337 7 Li s + 10 0.290221 1 Li s 98 0.266768 6 Li s + 99 0.265500 6 Li px 101 0.262830 6 Li pz + 103 -0.252710 6 Li px 105 -0.248493 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.127244D-01 - MO Center= 3.3D-01, -1.5D-02, 3.0D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.123975D-01 + MO Center= 2.9D-01, 4.2D-04, 3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.484296 5 Li s 131 -1.472384 7 Li s - 17 0.411544 1 Li pz 33 0.412283 2 H s - 53 -0.408121 4 H s 15 -0.400856 1 Li px - 70 0.347073 5 Li px 130 -0.341796 7 Li pz - 76 0.219759 5 Li pz 101 -0.217710 6 Li pz + 73 1.564324 5 Li s 131 -1.563820 7 Li s + 17 0.440044 1 Li pz 15 -0.436840 1 Li px + 53 -0.412751 4 H s 33 0.410661 2 H s + 70 0.347269 5 Li px 130 -0.347200 7 Li pz + 76 0.234941 5 Li pz 132 -0.232028 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.420115D-02 - MO Center= 7.1D-01, -5.1D-01, 6.9D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-9.406804D-02 + MO Center= 7.1D-01, -4.7D-01, 6.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.493928 1 Li s 102 -2.157326 6 Li s - 150 -0.807276 8 H s 43 0.731830 3 H s - 100 -0.543785 6 Li py 104 -0.531484 6 Li py - 15 0.401876 1 Li px 17 0.394263 1 Li pz - 103 0.351814 6 Li px 105 0.343937 6 Li pz + 14 2.596525 1 Li s 102 -2.334851 6 Li s + 150 -0.803441 8 H s 43 0.731091 3 H s + 100 -0.550914 6 Li py 104 -0.528947 6 Li py + 15 0.414053 1 Li px 17 0.407959 1 Li pz + 103 0.373889 6 Li px 105 0.365077 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.273671D-02 - MO Center= -4.7D-01, -1.3D+00, -4.5D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.277550D-02 + MO Center= -5.1D-01, -1.3D+00, -5.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.443108 7 Li py 71 0.439290 5 Li py - 131 0.345485 7 Li s 73 -0.332307 5 Li s - 33 -0.273531 2 H s 53 0.271456 4 H s - 133 -0.272554 7 Li py 75 0.270641 5 Li py - 99 -0.252511 6 Li px 101 0.253381 6 Li pz + 71 0.440844 5 Li py 129 -0.441001 7 Li py + 131 0.310965 7 Li s 73 -0.297355 5 Li s + 133 -0.261742 7 Li py 33 -0.260249 2 H s + 53 0.261487 4 H s 75 0.261166 5 Li py + 99 -0.236765 6 Li px 101 0.237712 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.405842D-02 - MO Center= -6.0D-02, 1.2D+00, -4.8D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.395950D-02 + MO Center= -6.2D-02, 1.3D+00, -4.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701196 5 Li s 131 0.699696 7 Li s - 127 -0.639119 7 Li s 69 -0.635547 5 Li s - 150 0.630478 8 H s 10 0.602698 1 Li s - 16 -0.492302 1 Li py 43 -0.450065 3 H s - 14 -0.436654 1 Li s 71 0.423374 5 Li py + 73 0.755510 5 Li s 131 0.749673 7 Li s + 150 0.651237 8 H s 69 -0.616019 5 Li s + 127 -0.615654 7 Li s 10 0.611873 1 Li s + 16 -0.501804 1 Li py 14 -0.491280 1 Li s + 43 -0.456522 3 H s 98 -0.421193 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.809247D-02 - MO Center= -4.4D-01, -8.0D-01, -4.3D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.848031D-02 + MO Center= -4.1D-01, -8.2D-01, -4.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.722688 1 Li s 73 -1.275406 5 Li s - 131 -1.270512 7 Li s 33 -1.066741 2 H s - 53 -1.064211 4 H s 69 0.683949 5 Li s - 127 0.687031 7 Li s 128 0.614858 7 Li px - 72 0.607694 5 Li pz 10 0.595017 1 Li s + 14 2.616435 1 Li s 73 -1.211758 5 Li s + 131 -1.194062 7 Li s 33 -1.035025 2 H s + 53 -1.035694 4 H s 69 0.689392 5 Li s + 127 0.686869 7 Li s 128 0.620901 7 Li px + 72 0.616581 5 Li pz 10 0.545289 1 Li s - Vector 18 Occ=0.000000D+00 E=-7.426148D-02 - MO Center= 5.8D-01, -7.5D-01, 5.8D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.441678D-02 + MO Center= 6.2D-01, -7.6D-01, 6.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.472533 2 H s 53 -1.476930 4 H s - 101 -0.708182 6 Li pz 99 0.696257 6 Li px - 72 0.633576 5 Li pz 128 -0.623115 7 Li px - 69 0.604429 5 Li s 127 -0.600281 7 Li s - 103 0.578498 6 Li px 105 -0.573696 6 Li pz + 33 1.456131 2 H s 53 -1.461077 4 H s + 101 -0.727589 6 Li pz 99 0.715161 6 Li px + 72 0.623599 5 Li pz 128 -0.610119 7 Li px + 69 0.594050 5 Li s 127 -0.582786 7 Li s + 103 0.575290 6 Li px 105 -0.569291 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.278528D-02 - MO Center= -8.6D-01, -1.4D+00, -8.7D-01, r^2= 4.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.261361D-02 + MO Center= -8.8D-01, -1.5D+00, -9.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.580214 1 Li s 102 -5.518809 6 Li s - 73 -2.944205 5 Li s 131 -2.951863 7 Li s - 98 0.946395 6 Li s 15 0.887982 1 Li px - 17 0.878123 1 Li pz 103 0.841224 6 Li px - 105 0.840205 6 Li pz 150 -0.768190 8 H s + 14 11.866453 1 Li s 102 -5.568647 6 Li s + 73 -3.050310 5 Li s 131 -3.057493 7 Li s + 98 0.994122 6 Li s 15 0.868187 1 Li px + 17 0.857485 1 Li pz 103 0.846034 6 Li px + 105 0.847114 6 Li pz 16 0.768082 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.119685D-02 - MO Center= -1.2D+00, 7.9D-01, -1.1D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.089812D-02 + MO Center= -1.3D+00, 7.2D-01, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.123094 6 Li s 73 -3.665272 5 Li s - 131 -3.672004 7 Li s 104 1.108028 6 Li py - 98 1.049595 6 Li s 14 1.040482 1 Li s - 43 -0.939908 3 H s 150 0.856897 8 H s - 76 -0.741620 5 Li pz 132 -0.738886 7 Li px + 102 4.756828 6 Li s 73 -3.737362 5 Li s + 131 -3.726252 7 Li s 14 1.507402 1 Li s + 104 1.041466 6 Li py 98 0.950515 6 Li s + 43 -0.936514 3 H s 150 0.863948 8 H s + 76 -0.742639 5 Li pz 132 -0.736014 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.672111D-02 - MO Center= -3.1D-01, -2.0D+00, -3.0D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.625343D-02 + MO Center= -1.4D-01, -1.9D+00, -2.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.423427 1 Li s 102 -2.909550 6 Li s - 73 -0.974923 5 Li s 131 -0.979508 7 Li s - 10 0.946264 1 Li s 16 0.839998 1 Li py - 104 -0.828132 6 Li py 74 0.713875 5 Li px - 134 0.710310 7 Li pz 150 -0.635614 8 H s + 14 3.280607 1 Li s 102 -3.243946 6 Li s + 104 -0.850856 6 Li py 10 0.841701 1 Li s + 16 0.788515 1 Li py 73 -0.764108 5 Li s + 74 0.709793 5 Li px 150 -0.677018 8 H s + 131 -0.672448 7 Li s 134 0.670134 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.572698D-02 - MO Center= -1.9D+00, 1.8D+00, -1.8D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.556686D-02 + MO Center= -2.0D+00, 1.6D+00, -1.9D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.034596 5 Li s 131 -2.014477 7 Li s - 69 -1.393651 5 Li s 127 1.390404 7 Li s - 74 -0.710486 5 Li px 134 0.702886 7 Li pz - 133 -0.426835 7 Li py 75 0.420677 5 Li py - 129 -0.380852 7 Li py 71 0.378125 5 Li py + 131 -2.235535 7 Li s 73 2.186268 5 Li s + 69 -1.421503 5 Li s 127 1.423195 7 Li s + 134 0.821599 7 Li pz 74 -0.792761 5 Li px + 71 0.385189 5 Li py 75 0.371626 5 Li py + 129 -0.372281 7 Li py 133 -0.362652 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.303845D-02 - MO Center= 4.3D-01, 4.7D-01, 4.3D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.299976D-02 + MO Center= 4.4D-01, 6.4D-01, 4.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.503902 6 Li pz 103 1.479898 6 Li px - 17 1.320511 1 Li pz 15 -1.298832 1 Li px - 76 -1.081640 5 Li pz 132 1.085851 7 Li px - 74 -1.021885 5 Li px 134 1.021704 7 Li pz - 101 -0.810423 6 Li pz 99 0.797375 6 Li px + 105 -1.440999 6 Li pz 103 1.417958 6 Li px + 17 1.282853 1 Li pz 15 -1.267500 1 Li px + 132 1.106238 7 Li px 76 -1.095406 5 Li pz + 73 -0.920763 5 Li s 131 0.922109 7 Li s + 74 -0.896464 5 Li px 134 0.891994 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.059035D-02 - MO Center= -2.5D-01, 1.1D+00, -2.6D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.029335D-02 + MO Center= -4.7D-01, 1.1D+00, -4.7D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.197846 1 Li s 73 -7.314148 5 Li s - 131 -7.309385 7 Li s 10 4.116515 1 Li s - 76 -1.864511 5 Li pz 132 -1.850600 7 Li px - 134 1.606533 7 Li pz 74 1.583306 5 Li px - 69 -1.437573 5 Li s 127 -1.434195 7 Li s + 14 13.484481 1 Li s 73 -7.055442 5 Li s + 131 -7.042450 7 Li s 10 4.281304 1 Li s + 76 -1.851993 5 Li pz 132 -1.833110 7 Li px + 134 1.535408 7 Li pz 69 -1.526068 5 Li s + 127 -1.525952 7 Li s 74 1.517529 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.798200D-02 - MO Center= 1.4D+00, -1.8D+00, 1.4D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.776539D-02 + MO Center= 1.2D+00, -1.7D+00, 1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.054455 1 Li s 73 -4.355405 5 Li s - 131 -4.347687 7 Li s 98 -2.159088 6 Li s - 16 1.198508 1 Li py 33 0.933668 2 H s - 53 0.934670 4 H s 103 0.900749 6 Li px - 105 0.881175 6 Li pz 134 0.849116 7 Li pz + 14 9.024993 1 Li s 73 -5.598682 5 Li s + 131 -5.591961 7 Li s 102 2.227697 6 Li s + 98 -1.906282 6 Li s 16 1.521201 1 Li py + 134 1.067460 7 Li pz 74 1.049120 5 Li px + 53 0.878776 4 H s 33 0.874306 2 H s - Vector 26 Occ=0.000000D+00 E=-5.490043D-02 - MO Center= -1.1D+00, -7.3D-02, -1.1D+00, r^2= 4.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.470120D-02 + MO Center= -6.8D-01, -1.8D-01, -6.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.543286 6 Li s 14 -9.312960 1 Li s - 131 -7.169570 7 Li s 73 -6.893360 5 Li s - 105 -3.916612 6 Li pz 103 -3.841115 6 Li px - 15 -3.455415 1 Li px 17 -3.053528 1 Li pz - 16 2.336725 1 Li py 98 2.339946 6 Li s + 102 23.413084 6 Li s 14 -10.001057 1 Li s + 131 -6.732788 7 Li s 73 -6.500506 5 Li s + 105 -3.974757 6 Li pz 103 -3.949535 6 Li px + 15 -3.417893 1 Li px 17 -3.118880 1 Li pz + 98 2.578112 6 Li s 10 -2.453606 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.433660D-02 - MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.391012D-02 + MO Center= -1.1D+00, -2.7D+00, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.240855 1 Li pz 15 3.877080 1 Li px - 73 -3.457081 5 Li s 131 2.772671 7 Li s - 103 -1.832832 6 Li px 105 1.491974 6 Li pz - 102 1.115282 6 Li s 132 -1.083552 7 Li px - 76 0.955042 5 Li pz 128 -0.705168 7 Li px + 17 -4.373462 1 Li pz 15 4.107941 1 Li px + 73 -3.956776 5 Li s 131 3.489145 7 Li s + 103 -1.716686 6 Li px 105 1.487123 6 Li pz + 132 -0.942014 7 Li px 76 0.843826 5 Li pz + 102 0.766430 6 Li s 128 -0.698086 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.861592D-02 - MO Center= 7.1D-01, -1.7D+00, 6.9D-01, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-4.833036D-02 + MO Center= 5.7D-01, -1.5D+00, 5.8D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.460968 1 Li s 102 -4.279548 6 Li s - 104 1.351144 6 Li py 16 1.224315 1 Li py - 75 -1.086590 5 Li py 133 -1.077702 7 Li py - 150 -1.016612 8 H s 98 -0.862797 6 Li s - 43 0.749555 3 H s 132 0.638867 7 Li px + 102 4.673821 6 Li s 14 -3.091813 1 Li s + 104 -1.238024 6 Li py 75 1.147581 5 Li py + 133 1.142090 7 Li py 73 -1.020219 5 Li s + 98 0.920959 6 Li s 131 -0.924090 7 Li s + 150 0.907935 8 H s 132 -0.870661 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.762440D-02 - MO Center= -2.1D-01, -1.4D+00, -2.4D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.717223D-02 + MO Center= -2.1D-01, -1.3D+00, -2.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 1.122930 7 Li py 75 -1.114033 5 Li py - 134 -1.059977 7 Li pz 74 1.047452 5 Li px - 76 -1.052105 5 Li pz 132 1.045408 7 Li px - 131 0.956743 7 Li s 73 -0.888219 5 Li s - 15 -0.830699 1 Li px 17 0.825699 1 Li pz + 15 1.327590 1 Li px 17 -1.308717 1 Li pz + 75 1.256367 5 Li py 133 -1.252526 7 Li py + 132 -1.004370 7 Li px 76 0.982091 5 Li pz + 134 0.865348 7 Li pz 74 -0.851206 5 Li px + 69 -0.571110 5 Li s 127 0.563548 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.648835D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.580050D-02 + MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.768863 1 Li s 73 -9.609040 5 Li s - 131 -9.601204 7 Li s 16 3.997500 1 Li py - 15 2.853415 1 Li px 17 2.840461 1 Li pz - 102 2.220952 6 Li s 76 -2.197178 5 Li pz - 132 -2.178535 7 Li px 104 1.020311 6 Li py + 14 19.328868 1 Li s 131 -9.378777 7 Li s + 73 -9.320907 5 Li s 16 4.251362 1 Li py + 17 2.959282 1 Li pz 15 2.936880 1 Li px + 76 -2.090845 5 Li pz 132 -2.068982 7 Li px + 33 -0.988112 2 H s 53 -0.984811 4 H s - Vector 31 Occ=0.000000D+00 E=-3.824305D-02 - MO Center= -3.5D-01, -1.2D+00, -3.6D-01, r^2= 6.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.837372D-02 + MO Center= -3.9D-01, -1.3D+00, -3.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.570662 5 Li s 131 -27.572403 7 Li s - 17 9.851663 1 Li pz 15 -9.712596 1 Li px - 134 4.847568 7 Li pz 74 -4.804933 5 Li px - 75 -3.984898 5 Li py 133 3.954790 7 Li py - 69 2.866674 5 Li s 127 -2.867104 7 Li s + 73 27.998011 5 Li s 131 -28.072387 7 Li s + 17 10.061789 1 Li pz 15 -9.901935 1 Li px + 134 4.816937 7 Li pz 74 -4.763947 5 Li px + 75 -3.995033 5 Li py 133 3.975694 7 Li py + 69 2.979110 5 Li s 127 -2.979295 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.696233D-02 - MO Center= 4.0D-01, -1.4D+00, 4.1D-01, r^2= 7.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.604435D-02 + MO Center= 4.9D-01, -1.5D+00, 5.0D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.166450 1 Li s 73 -21.180060 5 Li s - 131 -21.231531 7 Li s 102 15.979283 6 Li s - 76 -3.947849 5 Li pz 132 -3.918701 7 Li px - 134 3.120429 7 Li pz 74 3.030389 5 Li px - 75 2.896545 5 Li py 104 2.884831 6 Li py + 14 25.180760 1 Li s 73 -20.083153 5 Li s + 131 -20.120084 7 Li s 102 15.667041 6 Li s + 76 -4.015345 5 Li pz 132 -3.989588 7 Li px + 104 2.991883 6 Li py 75 2.688568 5 Li py + 134 2.693902 7 Li pz 133 2.662430 7 Li py - Vector 33 Occ=0.000000D+00 E=-3.385332D-02 - MO Center= -8.1D-01, -6.7D-01, -8.0D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-3.327253D-02 + MO Center= -9.6D-01, -5.2D-01, -9.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.040297 1 Li s 102 -15.921831 6 Li s - 73 -12.037012 5 Li s 131 -12.063268 7 Li s - 16 5.984927 1 Li py 74 4.208814 5 Li px - 134 4.211232 7 Li pz 15 2.455426 1 Li px - 17 2.459100 1 Li pz 104 -2.368100 6 Li py + 14 44.886642 1 Li s 131 -14.765128 7 Li s + 73 -14.621437 5 Li s 102 -14.345557 6 Li s + 16 6.382184 1 Li py 74 4.492012 5 Li px + 134 4.508917 7 Li pz 17 2.428492 1 Li pz + 15 2.406035 1 Li px 104 -1.947226 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.123714D-02 - MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.114052D-02 + MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.270168 6 Li pz 103 4.224167 6 Li px - 74 -2.600276 5 Li px 134 2.589557 7 Li pz - 17 1.907601 1 Li pz 15 -1.843854 1 Li px - 101 1.419801 6 Li pz 99 -1.401122 6 Li px - 53 1.207462 4 H s 33 -1.195200 2 H s + 105 -4.278068 6 Li pz 103 4.252655 6 Li px + 134 2.462889 7 Li pz 74 -2.445864 5 Li px + 73 -2.043127 5 Li s 131 1.889683 7 Li s + 17 1.681581 1 Li pz 15 -1.575847 1 Li px + 101 1.329751 6 Li pz 99 -1.316340 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.825399D-02 - MO Center= -9.9D-01, -9.5D-01, -9.7D-01, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.751529D-02 + MO Center= -1.2D+00, -9.5D-01, -1.2D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.902697 1 Li s 102 -25.965227 6 Li s - 73 -9.263720 5 Li s 131 -7.966726 7 Li s - 15 7.499771 1 Li px 17 7.101990 1 Li pz - 103 5.098610 6 Li px 105 4.904016 6 Li pz - 10 -2.990673 1 Li s 76 -1.853788 5 Li pz + 14 43.129831 1 Li s 102 -24.803046 6 Li s + 73 -10.462027 5 Li s 15 7.633051 1 Li px + 131 -7.131503 7 Li s 17 6.756933 1 Li pz + 103 4.869224 6 Li px 105 4.498199 6 Li pz + 10 -3.127013 1 Li s 76 -2.206089 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.750135D-02 - MO Center= -1.2D+00, 1.2D+00, -1.2D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.682490D-02 + MO Center= -1.2D+00, 1.1D+00, -1.2D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -30.123364 7 Li s 73 29.861335 5 Li s - 17 6.426026 1 Li pz 76 6.104895 5 Li pz - 132 -6.122603 7 Li px 15 -6.046978 1 Li px - 75 -4.156766 5 Li py 133 4.128327 7 Li py - 134 4.007740 7 Li pz 74 -3.872345 5 Li px + 131 -30.226000 7 Li s 73 29.334494 5 Li s + 17 6.866691 1 Li pz 132 -6.195120 7 Li px + 76 6.040597 5 Li pz 15 -6.006485 1 Li px + 75 -4.046875 5 Li py 133 4.058796 7 Li py + 134 3.961828 7 Li pz 74 -3.775434 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.388485D-02 - MO Center= 9.6D-01, -5.5D-01, 9.5D-01, r^2= 6.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.319267D-02 + MO Center= -2.7D-01, 2.5D-02, -3.1D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.483943 6 Li s 73 -7.090967 5 Li s - 131 -7.078456 7 Li s 10 7.008259 1 Li s - 69 -4.697991 5 Li s 127 -4.691044 7 Li s - 103 -3.104792 6 Li px 105 -3.049143 6 Li pz - 98 -2.498571 6 Li s 12 2.242863 1 Li py + 14 26.313733 1 Li s 102 -13.556151 6 Li s + 10 10.450006 1 Li s 131 -6.497260 7 Li s + 73 -6.362324 5 Li s 69 -4.585185 5 Li s + 127 -4.563651 7 Li s 98 -3.297129 6 Li s + 15 3.097065 1 Li px 17 3.110195 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.312243D-02 - MO Center= 7.8D-01, -7.9D-01, 7.6D-01, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.251376D-02 + MO Center= 2.4D+00, -1.3D+00, 2.3D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -43.784573 6 Li s 14 41.196576 1 Li s - 10 7.713376 1 Li s 103 7.720634 6 Li px - 105 7.594006 6 Li pz 15 5.327539 1 Li px - 17 5.288631 1 Li pz 11 2.356596 1 Li px - 13 2.331580 1 Li pz 33 -2.323694 2 H s + 102 43.402668 6 Li s 14 -31.638637 1 Li s + 103 -8.195606 6 Li px 105 -8.042134 6 Li pz + 73 -5.600235 5 Li s 131 -5.604958 7 Li s + 15 -4.297397 1 Li px 17 -4.233382 1 Li pz + 33 2.898914 2 H s 53 2.911179 4 H s - Vector 39 Occ=0.000000D+00 E=-1.995497D-02 - MO Center= -8.5D-02, 1.3D+00, -9.0D-02, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.926426D-02 + MO Center= -1.4D-01, 1.4D+00, -1.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.420035 7 Li s 73 15.321973 5 Li s - 17 7.100673 1 Li pz 15 -6.944802 1 Li px - 69 -5.025672 5 Li s 127 5.018817 7 Li s - 75 -3.296166 5 Li py 133 3.278322 7 Li py - 13 -3.171155 1 Li pz 11 3.133463 1 Li px + 131 -17.412237 7 Li s 73 17.301849 5 Li s + 17 7.836670 1 Li pz 15 -7.641445 1 Li px + 127 5.035166 7 Li s 69 -4.982350 5 Li s + 75 -3.588428 5 Li py 133 3.571531 7 Li py + 134 3.352282 7 Li pz 74 -3.279042 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.887126D-02 - MO Center= 9.9D-01, -4.7D-01, 9.8D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.843476D-02 + MO Center= 9.1D-01, -2.4D-01, 9.0D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.930922 1 Li s 102 -20.628459 6 Li s - 73 -13.158836 5 Li s 131 -13.172800 7 Li s - 98 -8.233367 6 Li s 16 5.403408 1 Li py - 15 5.046823 1 Li px 17 4.947172 1 Li pz - 99 3.293249 6 Li px 74 3.249799 5 Li px + 14 49.241427 1 Li s 102 -23.547054 6 Li s + 73 -12.943940 5 Li s 131 -12.856691 7 Li s + 98 -7.676627 6 Li s 16 5.678288 1 Li py + 15 5.000686 1 Li px 17 4.854441 1 Li pz + 74 3.359303 5 Li px 134 3.349888 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.364285D-02 - MO Center= -6.3D-01, 3.7D-01, -6.3D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.431643D-02 + MO Center= -6.5D-01, 2.9D-01, -6.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.797357 6 Li s 73 -9.810211 5 Li s - 131 -9.736157 7 Li s 98 4.474883 6 Li s - 43 3.089327 3 H s 103 -2.879163 6 Li px - 105 -2.843361 6 Li pz 14 -2.092948 1 Li s - 15 -2.039332 1 Li px 17 -2.012564 1 Li pz + 102 21.747507 6 Li s 73 -9.922980 5 Li s + 131 -9.840174 7 Li s 98 4.697318 6 Li s + 43 3.249554 3 H s 103 -3.048084 6 Li px + 105 -3.020724 6 Li pz 14 -2.733704 1 Li s + 15 -2.184262 1 Li px 17 -2.147137 1 Li pz - Vector 42 Occ=0.000000D+00 E= 8.709761D-04 - MO Center= -4.6D-01, -1.6D+00, -4.7D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.029609D-03 + MO Center= -4.6D-01, -1.6D+00, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.537062 7 Li s 73 12.462660 5 Li s - 17 6.347882 1 Li pz 15 -6.199994 1 Li px - 75 -2.184476 5 Li py 133 2.187379 7 Li py - 33 -2.005382 2 H s 53 2.013070 4 H s - 134 1.585523 7 Li pz 74 -1.557133 5 Li px + 131 -13.189946 7 Li s 73 13.052461 5 Li s + 17 6.736817 1 Li pz 15 -6.563969 1 Li px + 133 2.304962 7 Li py 75 -2.292812 5 Li py + 53 1.938629 4 H s 33 -1.921278 2 H s + 134 1.610776 7 Li pz 74 -1.575576 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.712168D-03 - MO Center= -2.1D-01, -6.5D-01, -2.1D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 3.511626D-03 + MO Center= -1.9D-01, -6.5D-01, -2.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.910818 1 Li s 10 6.713306 1 Li s - 73 -6.275630 5 Li s 131 -6.281827 7 Li s - 69 -4.893909 5 Li s 127 -4.894318 7 Li s - 102 4.787389 6 Li s 98 -2.937529 6 Li s - 16 2.530151 1 Li py 33 2.245505 2 H s + 14 7.873803 1 Li s 10 6.601298 1 Li s + 131 -5.651191 7 Li s 73 -5.553432 5 Li s + 69 -4.774904 5 Li s 127 -4.782223 7 Li s + 102 4.457287 6 Li s 98 -2.856651 6 Li s + 16 2.460707 1 Li py 33 2.146306 2 H s - Vector 44 Occ=0.000000D+00 E= 5.721495D-03 - MO Center= -1.7D-01, -1.2D-01, -1.5D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 5.873712D-03 + MO Center= -1.1D-01, -2.7D-01, -9.5D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.156039 1 Li s 73 -15.889816 5 Li s - 131 -15.755373 7 Li s 98 -3.266167 6 Li s - 76 -3.202627 5 Li pz 132 -3.164744 7 Li px - 102 3.140080 6 Li s 16 2.767648 1 Li py - 10 2.736639 1 Li s 134 2.580929 7 Li pz + 14 30.566482 1 Li s 73 -16.391665 5 Li s + 131 -16.302080 7 Li s 98 -3.828472 6 Li s + 10 3.476402 1 Li s 76 -3.286441 5 Li pz + 132 -3.260785 7 Li px 16 3.058019 1 Li py + 102 2.871573 6 Li s 134 2.616945 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.193978D-02 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.218965D-02 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.309340 5 Li s 131 -5.276068 7 Li s - 33 -3.789044 2 H s 53 3.769451 4 H s - 13 1.724111 1 Li pz 11 -1.688076 1 Li px - 105 1.591091 6 Li pz 103 -1.544007 6 Li px - 75 -1.201186 5 Li py 133 1.198789 7 Li py + 131 1.621415 7 Li s 73 -1.612964 5 Li s + 11 1.473305 1 Li px 13 -1.464225 1 Li pz + 33 1.324417 2 H s 53 -1.303763 4 H s + 105 -1.192341 6 Li pz 72 -1.145141 5 Li pz + 103 1.119991 6 Li px 128 1.114791 7 Li px - Vector 46 Occ=0.000000D+00 E= 1.326906D-02 - MO Center= -2.3D-01, -7.4D-01, -2.6D-01, r^2= 2.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.311180D-02 + MO Center= -2.4D-01, -1.3D+00, -2.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.139356 5 Li s 131 -7.000959 7 Li s - 33 -4.647647 2 H s 53 4.646365 4 H s - 69 -2.644202 5 Li s 127 2.560423 7 Li s - 76 1.425062 5 Li pz 15 -1.407210 1 Li px - 132 -1.367750 7 Li px 17 1.360851 1 Li pz + 73 8.826241 5 Li s 131 -8.739213 7 Li s + 33 -5.717851 2 H s 53 5.732023 4 H s + 69 -2.274431 5 Li s 127 2.167906 7 Li s + 76 1.706469 5 Li pz 132 -1.656624 7 Li px + 15 -1.397482 1 Li px 17 1.377617 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.507345D-02 - MO Center= 1.4D-01, 3.9D-01, 1.5D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.509130D-02 + MO Center= 1.4D-01, 4.3D-01, 1.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.031355 1 Li s 14 -5.950816 1 Li s - 131 5.757252 7 Li s 73 5.622703 5 Li s - 102 -4.582739 6 Li s 98 -3.463260 6 Li s - 127 -3.445145 7 Li s 69 -3.372884 5 Li s - 11 2.678696 1 Li px 13 2.627938 1 Li pz + 10 9.415275 1 Li s 14 -8.006831 1 Li s + 73 5.698553 5 Li s 131 5.692612 7 Li s + 98 -3.629752 6 Li s 127 -3.526888 7 Li s + 69 -3.484871 5 Li s 11 2.643387 1 Li px + 13 2.584502 1 Li pz 102 -2.568316 6 Li s - Vector 48 Occ=0.000000D+00 E= 2.168371D-02 - MO Center= -8.2D-01, -4.7D-01, -8.2D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.178352D-02 + MO Center= -9.4D-01, -4.9D-01, -9.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.344647 1 Li s 131 -6.259305 7 Li s - 73 -6.199739 5 Li s 98 -4.409071 6 Li s - 102 4.227313 6 Li s 69 -2.485907 5 Li s - 127 -2.481135 7 Li s 16 2.342476 1 Li py - 15 2.155598 1 Li px 17 2.149065 1 Li pz + 14 12.758602 1 Li s 131 -6.513142 7 Li s + 73 -6.335885 5 Li s 98 -4.050919 6 Li s + 69 -2.714382 5 Li s 127 -2.690687 7 Li s + 16 2.580127 1 Li py 17 2.461616 1 Li pz + 15 2.438855 1 Li px 102 2.237523 6 Li s - Vector 49 Occ=0.000000D+00 E= 2.722683D-02 - MO Center= 2.7D-01, -1.0D+00, 2.9D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.780303D-02 + MO Center= 3.5D-01, -9.0D-01, 3.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.163004 6 Li s 98 -13.552766 6 Li s - 14 -10.193041 1 Li s 131 -6.044497 7 Li s - 73 -5.820889 5 Li s 10 5.334077 1 Li s - 103 -3.643996 6 Li px 105 -3.537838 6 Li pz - 33 2.916682 2 H s 53 2.874988 4 H s + 102 22.682620 6 Li s 98 -13.521400 6 Li s + 14 -12.889096 1 Li s 10 5.198323 1 Li s + 131 -4.964345 7 Li s 73 -4.807295 5 Li s + 103 -3.740536 6 Li px 105 -3.653044 6 Li pz + 99 2.875458 6 Li px 101 2.819632 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.876969D-02 - MO Center= 3.3D-01, -7.9D-01, 3.2D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.818855D-02 + MO Center= 2.7D-01, -7.5D-01, 2.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.733470 5 Li s 131 -7.627734 7 Li s - 105 2.787976 6 Li pz 103 -2.711804 6 Li px - 69 -2.654601 5 Li s 127 2.632525 7 Li s - 101 -2.058099 6 Li pz 99 1.985942 6 Li px - 76 1.923493 5 Li pz 132 -1.918453 7 Li px + 73 7.429802 5 Li s 131 -7.331592 7 Li s + 105 2.703359 6 Li pz 103 -2.655015 6 Li px + 69 -2.527285 5 Li s 127 2.535081 7 Li s + 101 -2.023318 6 Li pz 99 1.958578 6 Li px + 76 1.884029 5 Li pz 132 -1.882193 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.660058D-02 - MO Center= -5.1D-01, -3.7D-01, -3.9D-01, r^2= 2.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.587551D-02 + MO Center= -4.4D-01, -4.0D-01, -3.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.014840 1 Li s 131 -5.978270 7 Li s - 10 -5.422862 1 Li s 33 4.624411 2 H s - 53 4.407016 4 H s 73 -3.893913 5 Li s - 98 2.324368 6 Li s 69 -2.194302 5 Li s - 16 1.902204 1 Li py 127 -1.867350 7 Li s + 14 6.925837 1 Li s 10 -4.671832 1 Li s + 33 4.418630 2 H s 131 -4.376774 7 Li s + 53 4.344179 4 H s 73 -3.637329 5 Li s + 69 -2.164718 5 Li s 98 2.132281 6 Li s + 127 -2.047545 7 Li s 100 1.868695 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.701316D-02 - MO Center= -6.1D-01, -1.9D-02, -7.0D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.662221D-02 + MO Center= -6.8D-01, 5.7D-03, -6.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.771121 5 Li s 131 -25.380864 7 Li s - 17 7.184477 1 Li pz 15 -7.084230 1 Li px - 127 4.017892 7 Li s 74 -3.963166 5 Li px - 134 3.924532 7 Li pz 69 -3.867276 5 Li s - 75 -3.317752 5 Li py 133 3.238291 7 Li py + 73 25.997785 5 Li s 131 -25.909867 7 Li s + 17 7.408879 1 Li pz 15 -7.303588 1 Li px + 127 4.084823 7 Li s 69 -4.013376 5 Li s + 134 3.909524 7 Li pz 74 -3.874793 5 Li px + 76 3.362982 5 Li pz 75 -3.320168 5 Li py - Vector 53 Occ=0.000000D+00 E= 3.996144D-02 - MO Center= -4.2D-01, -1.9D+00, -4.2D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.006914D-02 + MO Center= -3.3D-01, -1.9D+00, -3.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.852166 1 Li s 102 -13.082727 6 Li s - 73 -12.903125 5 Li s 131 -12.886866 7 Li s - 10 -5.522891 1 Li s 15 4.022887 1 Li px - 17 3.967399 1 Li pz 16 2.819014 1 Li py - 98 -2.453022 6 Li s 134 2.412005 7 Li pz + 14 39.931441 1 Li s 102 -13.342258 6 Li s + 73 -12.826145 5 Li s 131 -12.826400 7 Li s + 10 -4.961391 1 Li s 15 3.785854 1 Li px + 17 3.736630 1 Li pz 16 2.985289 1 Li py + 98 -2.820792 6 Li s 33 2.775159 2 H s - Vector 54 Occ=0.000000D+00 E= 4.903949D-02 - MO Center= -4.6D-01, -9.4D-01, -4.5D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.901992D-02 + MO Center= -5.8D-01, -1.1D+00, -5.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.212920 1 Li s 10 -11.366368 1 Li s - 73 -9.101665 5 Li s 131 -9.107198 7 Li s - 69 4.667575 5 Li s 127 4.676109 7 Li s - 33 -2.928056 2 H s 53 -2.932938 4 H s - 16 2.821084 1 Li py 98 2.300688 6 Li s + 14 24.274084 1 Li s 10 -11.903110 1 Li s + 73 -10.567516 5 Li s 131 -10.559587 7 Li s + 69 4.710878 5 Li s 127 4.720841 7 Li s + 16 3.186947 1 Li py 53 -2.831155 4 H s + 33 -2.807020 2 H s 98 2.277961 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.385302D-02 - MO Center= -8.0D-01, -5.8D-01, -7.9D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.419865D-02 + MO Center= -7.8D-01, -5.7D-01, -7.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.452454 1 Li s 102 -10.147307 6 Li s - 98 3.833416 6 Li s 127 -3.417973 7 Li s - 10 3.390869 1 Li s 69 -3.328231 5 Li s - 12 3.032406 1 Li py 15 2.570817 1 Li px - 17 2.474985 1 Li pz 53 -1.809524 4 H s + 14 13.305754 1 Li s 102 -10.455513 6 Li s + 98 3.813451 6 Li s 10 3.750176 1 Li s + 127 -3.495040 7 Li s 69 -3.304389 5 Li s + 12 3.126487 1 Li py 15 2.611602 1 Li px + 17 2.448733 1 Li pz 53 -1.909875 4 H s - Vector 56 Occ=0.000000D+00 E= 5.828068D-02 - MO Center= 2.8D-01, -5.6D-01, 2.6D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.832692D-02 + MO Center= 2.7D-01, -4.6D-01, 2.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.539598 7 Li s 73 10.475729 5 Li s - 33 -4.716989 2 H s 53 4.639906 4 H s - 69 -3.550078 5 Li s 127 3.491399 7 Li s - 76 2.183886 5 Li pz 132 -2.168700 7 Li px - 17 2.157755 1 Li pz 15 -2.073331 1 Li px + 131 -11.461699 7 Li s 73 11.280996 5 Li s + 33 -4.721349 2 H s 53 4.592585 4 H s + 69 -3.986382 5 Li s 127 3.855795 7 Li s + 17 2.651355 1 Li pz 15 -2.474708 1 Li px + 76 2.243910 5 Li pz 132 -2.241255 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.755784D-02 - MO Center= -5.8D-01, -9.1D-01, -5.9D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 6.836395D-02 + MO Center= -6.1D-01, -9.0D-01, -6.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.140863 2 H s 53 8.146626 4 H s - 14 -4.894505 1 Li s 69 -3.253957 5 Li s - 98 -3.239518 6 Li s 127 -3.249189 7 Li s - 73 2.851647 5 Li s 131 2.791156 7 Li s - 43 -2.087274 3 H s 150 2.006670 8 H s + 33 7.987563 2 H s 53 8.000873 4 H s + 14 -4.423344 1 Li s 127 -3.169736 7 Li s + 69 -3.136653 5 Li s 98 -3.106273 6 Li s + 73 2.890975 5 Li s 131 2.886955 7 Li s + 43 -2.165685 3 H s 150 2.092738 8 H s - Vector 58 Occ=0.000000D+00 E= 7.044103D-02 - MO Center= -8.5D-01, -8.6D-01, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.204672D-02 + MO Center= -8.6D-01, -9.2D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.358060 5 Li s 131 5.309871 7 Li s - 69 4.918656 5 Li s 127 -4.898927 7 Li s - 13 3.320053 1 Li pz 11 -3.269093 1 Li px - 17 -2.896026 1 Li pz 15 2.831847 1 Li px - 70 -1.864517 5 Li px 130 1.873813 7 Li pz + 73 -5.034172 5 Li s 131 4.951216 7 Li s + 69 4.706933 5 Li s 127 -4.663517 7 Li s + 13 3.428393 1 Li pz 11 -3.369049 1 Li px + 17 -2.879133 1 Li pz 15 2.798826 1 Li px + 130 1.831886 7 Li pz 70 -1.820892 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.362588D-02 - MO Center= 2.7D-01, 2.1D+00, 2.8D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 7.448993D-02 + MO Center= 2.9D-01, 2.1D+00, 3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.751466 6 Li s 14 -20.974729 1 Li s - 43 4.922480 3 H s 150 -4.896818 8 H s - 103 -3.896303 6 Li px 105 -3.846734 6 Li pz - 15 -2.834119 1 Li px 17 -2.807103 1 Li pz - 149 2.425274 8 H s 42 -2.393349 3 H s + 102 24.697608 6 Li s 14 -20.521684 1 Li s + 43 5.060841 3 H s 150 -5.038586 8 H s + 103 -3.903009 6 Li px 105 -3.854531 6 Li pz + 15 -2.745606 1 Li px 17 -2.704541 1 Li pz + 149 2.473495 8 H s 42 -2.439384 3 H s - Vector 60 Occ=0.000000D+00 E= 9.309720D-02 - MO Center= 3.1D-01, -8.0D-01, 3.0D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.236653D-02 + MO Center= 3.0D-01, -7.7D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.893852 1 Li s 98 -7.188400 6 Li s - 10 5.659120 1 Li s 73 -4.501685 5 Li s - 131 -4.494956 7 Li s 33 2.990063 2 H s - 53 2.976251 4 H s 69 -2.950530 5 Li s - 127 -2.952166 7 Li s 99 2.299383 6 Li px + 14 12.540815 1 Li s 98 -7.341976 6 Li s + 10 6.082720 1 Li s 73 -4.914755 5 Li s + 131 -4.888446 7 Li s 127 -3.053300 7 Li s + 69 -3.036833 5 Li s 33 2.850058 2 H s + 53 2.821535 4 H s 99 2.329151 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.153026D-01 - MO Center= -2.6D-01, -6.0D-01, -2.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.171823D-01 + MO Center= -2.3D-01, -6.0D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.360526 1 Li s 102 -3.270865 6 Li s - 33 1.073625 2 H s 53 1.070332 4 H s - 143 -0.691560 7 Li dxz 94 -0.683889 6 Li s - 85 -0.677871 5 Li dxz 15 0.671749 1 Li px - 17 0.662002 1 Li pz 69 -0.577751 5 Li s + 14 3.790417 1 Li s 102 -3.169924 6 Li s + 53 1.081889 4 H s 33 1.026998 2 H s + 127 -0.727112 7 Li s 15 0.711850 1 Li px + 69 -0.708744 5 Li s 17 0.687450 1 Li pz + 85 -0.659333 5 Li dxz 94 -0.659190 6 Li s - Vector 62 Occ=0.000000D+00 E= 1.180227D-01 - MO Center= -4.4D-01, -2.8D-01, -4.4D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.180614D-01 + MO Center= -5.2D-01, -2.7D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.057315 4 H s 33 -1.030361 2 H s - 52 -1.020293 4 H s 32 1.015203 2 H s - 73 -0.775622 5 Li s 131 0.778143 7 Li s - 13 0.607981 1 Li pz 11 -0.589786 1 Li px - 83 -0.523613 5 Li dxx 146 0.514956 7 Li dzz + 33 -0.984424 2 H s 52 -0.980264 4 H s + 53 0.962122 4 H s 32 0.952904 2 H s + 131 0.789203 7 Li s 73 -0.778168 5 Li s + 13 0.600302 1 Li pz 11 -0.588804 1 Li px + 146 0.530511 7 Li dzz 83 -0.520990 5 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.357748D-01 - MO Center= 7.8D-02, -7.8D-01, -4.0D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.346809D-01 + MO Center= 2.6D-02, -8.1D-01, 2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.610701 2 H s 10 2.890363 1 Li s - 53 -2.216749 4 H s 98 -1.963388 6 Li s - 127 -1.738365 7 Li s 11 1.224887 1 Li px - 99 1.038280 6 Li px 102 1.041996 6 Li s - 14 -0.995592 1 Li s 131 0.892768 7 Li s + 33 4.152283 2 H s 53 -4.169315 4 H s + 73 -1.066302 5 Li s 131 1.070779 7 Li s + 13 -0.902802 1 Li pz 11 0.882050 1 Li px + 32 -0.687023 2 H s 52 0.685998 4 H s + 116 0.618014 6 Li dyz 113 -0.610517 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.357872D-01 - MO Center= -5.6D-01, -7.4D-01, -9.2D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.370386D-01 + MO Center= -5.2D-01, -7.2D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.100812 4 H s 10 3.990977 1 Li s - 98 -2.689046 6 Li s 69 -2.088556 5 Li s - 102 1.470758 6 Li s 14 -1.411726 1 Li s - 127 -1.402157 7 Li s 13 1.255377 1 Li pz - 101 1.141177 6 Li pz 6 -0.882357 1 Li s + 10 4.894761 1 Li s 98 -3.225551 6 Li s + 127 -2.074482 7 Li s 69 -2.060270 5 Li s + 14 -1.980342 1 Li s 33 1.890341 2 H s + 53 1.817787 4 H s 102 1.694324 6 Li s + 6 -1.063465 1 Li s 99 1.044625 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.689652D-01 - MO Center= -2.6D-01, -4.2D-01, -4.5D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.684552D-01 + MO Center= -2.8D-01, -4.2D-01, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.696015 4 H s 33 -2.347984 2 H s - 131 -2.215783 7 Li s 73 1.920245 5 Li s - 15 -0.804274 1 Li px 17 0.802734 1 Li pz - 65 -0.757912 5 Li s 86 -0.740980 5 Li dyy - 142 -0.679111 7 Li dxy 87 0.655644 5 Li dyz + 53 2.417338 4 H s 131 -2.148759 7 Li s + 33 -2.117142 2 H s 73 1.883181 5 Li s + 17 0.822907 1 Li pz 15 -0.817012 1 Li px + 86 -0.705146 5 Li dyy 65 -0.698703 5 Li s + 142 -0.676524 7 Li dxy 87 0.662493 5 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.694683D-01 - MO Center= -2.8D-01, -6.5D-01, -7.7D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.693284D-01 + MO Center= -2.9D-01, -6.2D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.559796 1 Li s 102 2.659790 6 Li s - 33 2.222253 2 H s 98 -2.004436 6 Li s - 73 -1.936998 5 Li s 69 -1.900548 5 Li s - 127 -1.890692 7 Li s 53 1.763712 4 H s - 131 -1.564794 7 Li s 12 1.376889 1 Li py + 10 4.990525 1 Li s 102 2.485734 6 Li s + 98 -2.233056 6 Li s 33 2.092317 2 H s + 69 -1.986209 5 Li s 73 -1.984115 5 Li s + 127 -1.968085 7 Li s 53 1.740328 4 H s + 131 -1.657443 7 Li s 12 1.477743 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.759851D-01 - MO Center= -6.8D-02, -4.9D-01, -6.8D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.756421D-01 + MO Center= -9.4D-02, -4.8D-01, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.596037 5 Li s 131 -1.596671 7 Li s - 85 -0.759864 5 Li dxz 143 0.762444 7 Li dxz - 84 -0.749898 5 Li dxy 145 0.747772 7 Li dyz - 17 0.733706 1 Li pz 15 -0.725869 1 Li px - 116 -0.700405 6 Li dyz 113 0.690175 6 Li dxy + 131 -1.700675 7 Li s 73 1.673270 5 Li s + 17 0.810471 1 Li pz 15 -0.803663 1 Li px + 143 0.741694 7 Li dxz 145 0.744745 7 Li dyz + 84 -0.734820 5 Li dxy 85 -0.735758 5 Li dxz + 116 -0.708798 6 Li dyz 113 0.692381 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 2.081780D-01 - MO Center= -2.5D-01, -8.4D-01, -2.4D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.077556D-01 + MO Center= -1.4D-01, -9.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.169079 1 Li s 14 1.663899 1 Li s - 69 -1.650398 5 Li s 127 -1.629170 7 Li s - 98 -1.300490 6 Li s 33 1.292861 2 H s - 73 -1.276001 5 Li s 53 1.268109 4 H s - 131 -1.271636 7 Li s 11 1.189552 1 Li px + 10 4.385677 1 Li s 14 2.091977 1 Li s + 69 -1.954217 5 Li s 127 -1.919264 7 Li s + 33 1.743355 2 H s 53 1.724953 4 H s + 98 -1.638263 6 Li s 73 -1.595503 5 Li s + 131 -1.598969 7 Li s 11 1.197802 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.121836D-01 - MO Center= -4.4D-01, -8.3D-01, -4.6D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.125612D-01 + MO Center= -1.8D-02, -9.1D-01, -1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.926737 4 H s 33 1.908719 2 H s - 127 1.037262 7 Li s 69 -1.028879 5 Li s - 84 -1.026790 5 Li dxy 145 1.031495 7 Li dyz - 9 -0.809533 1 Li pz 7 0.797527 1 Li px - 17 -0.774526 1 Li pz 15 0.766519 1 Li px + 14 3.362991 1 Li s 33 2.752460 2 H s + 53 2.746752 4 H s 127 -1.643162 7 Li s + 69 -1.633429 5 Li s 114 1.276569 6 Li dxz + 73 -1.226913 5 Li s 98 -1.227473 6 Li s + 131 -1.221863 7 Li s 94 -1.173025 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.127447D-01 - MO Center= 6.3D-02, -1.1D+00, 6.3D-02, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.131958D-01 + MO Center= -4.8D-01, -8.4D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.132735 1 Li s 33 3.137073 2 H s - 53 3.136248 4 H s 69 -1.962195 5 Li s - 127 -1.970404 7 Li s 98 -1.602847 6 Li s - 73 -1.480165 5 Li s 131 -1.473481 7 Li s - 114 1.396972 6 Li dxz 94 -1.331125 6 Li s + 53 -1.946842 4 H s 33 1.868672 2 H s + 127 1.112342 7 Li s 69 -1.092923 5 Li s + 145 1.062192 7 Li dyz 84 -1.056868 5 Li dxy + 9 -0.876588 1 Li pz 7 0.870510 1 Li px + 17 -0.824073 1 Li pz 15 0.809151 1 Li px - Vector 71 Occ=0.000000D+00 E= 2.238782D-01 - MO Center= 3.0D-01, -1.1D+00, 2.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.231945D-01 + MO Center= 2.8D-01, -1.1D+00, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.092341 6 Li s 102 -3.345827 6 Li s - 73 2.387305 5 Li s 131 2.390947 7 Li s - 69 -1.756636 5 Li s 127 -1.761103 7 Li s - 33 -1.735144 2 H s 53 -1.730111 4 H s - 14 -1.555086 1 Li s 10 1.362263 1 Li s + 98 5.063582 6 Li s 102 -3.001125 6 Li s + 131 2.219988 7 Li s 73 2.203925 5 Li s + 127 -1.841342 7 Li s 69 -1.824490 5 Li s + 53 -1.686753 4 H s 33 -1.678228 2 H s + 10 1.550298 1 Li s 14 -1.548216 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.370901D-01 - MO Center= -7.7D-01, -1.4D+00, -7.7D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.395360D-01 + MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.953707 2 H s 53 -1.934706 4 H s - 32 1.837717 2 H s 52 -1.834530 4 H s - 24 1.308560 1 Li dxx 29 -1.303852 1 Li dzz - 73 -1.308534 5 Li s 131 1.307316 7 Li s - 127 -0.865430 7 Li s 95 0.851235 6 Li px + 32 1.862193 2 H s 52 -1.845691 4 H s + 33 1.734826 2 H s 53 -1.688087 4 H s + 24 1.351989 1 Li dxx 29 -1.345858 1 Li dzz + 73 -1.328417 5 Li s 131 1.323441 7 Li s + 127 -0.917905 7 Li s 69 0.908009 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.484126D-01 - MO Center= -1.8D-02, -9.8D-01, -2.3D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.488666D-01 + MO Center= -5.7D-02, -1.0D+00, -6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.631728 1 Li s 98 -4.563943 6 Li s - 33 3.752910 2 H s 53 3.733908 4 H s - 10 -2.019749 1 Li s 102 -1.871115 6 Li s - 73 -1.724566 5 Li s 131 -1.731919 7 Li s - 6 -1.697309 1 Li s 32 1.319228 2 H s + 14 5.591964 1 Li s 98 -4.354574 6 Li s + 33 3.464816 2 H s 53 3.465084 4 H s + 102 -2.276269 6 Li s 10 -1.780437 1 Li s + 6 -1.760037 1 Li s 131 -1.549040 7 Li s + 73 -1.515246 5 Li s 7 -1.250580 1 Li px - Vector 74 Occ=0.000000D+00 E= 2.589480D-01 - MO Center= 1.5D-01, -7.3D-01, 1.6D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.578607D-01 + MO Center= 7.7D-02, -7.0D-01, 8.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.252342 7 Li s 69 2.238640 5 Li s - 33 1.839526 2 H s 53 -1.828784 4 H s - 73 -1.186108 5 Li s 131 1.188204 7 Li s - 87 -1.081595 5 Li dyz 142 1.080439 7 Li dxy - 116 1.053649 6 Li dyz 113 -1.045803 6 Li dxy + 127 -2.106888 7 Li s 69 2.091706 5 Li s + 33 1.749341 2 H s 53 -1.730155 4 H s + 73 -1.095670 5 Li s 131 1.087710 7 Li s + 116 1.024374 6 Li dyz 113 -1.017707 6 Li dxy + 87 -0.998108 5 Li dyz 142 0.996184 7 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.834137D-01 - MO Center= -6.0D-01, -6.2D-01, -6.0D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.842897D-01 + MO Center= -9.6D-02, -8.0D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.438945 1 Li s 102 -3.989074 6 Li s - 73 -3.189189 5 Li s 131 -3.197001 7 Li s - 10 1.926743 1 Li s 12 1.155384 1 Li py - 33 -1.147548 2 H s 53 -1.148015 4 H s - 25 1.096720 1 Li dxy 28 1.094278 1 Li dyz + 10 6.134180 1 Li s 102 -4.126088 6 Li s + 14 3.876016 1 Li s 53 -3.403041 4 H s + 33 -3.383592 2 H s 52 -2.311619 4 H s + 32 -2.284441 2 H s 94 1.510697 6 Li s + 11 1.445912 1 Li px 13 1.428174 1 Li pz - Vector 76 Occ=0.000000D+00 E= 2.838301D-01 - MO Center= -7.0D-02, -1.1D+00, -8.6D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.855690D-01 + MO Center= -5.4D-01, -8.5D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.098495 1 Li s 33 -3.399706 2 H s - 53 -3.403236 4 H s 32 -3.377855 2 H s - 52 -3.385332 4 H s 14 -3.314398 1 Li s - 73 2.297303 5 Li s 131 2.308121 7 Li s - 94 1.926264 6 Li s 102 -1.855969 6 Li s + 14 11.097440 1 Li s 131 -4.073475 7 Li s + 73 -4.038124 5 Li s 52 2.649588 4 H s + 32 2.635411 2 H s 102 -2.565386 6 Li s + 10 -2.104566 1 Li s 27 1.447627 1 Li dyy + 98 1.322912 6 Li s 94 -1.209960 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.152310D-01 - MO Center= 2.5D-01, -1.0D+00, 2.5D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.144714D-01 + MO Center= 3.1D-01, -1.0D+00, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.891421 6 Li s 14 8.806094 1 Li s - 10 -5.084593 1 Li s 94 5.054421 6 Li s - 98 4.184488 6 Li s 95 -3.685749 6 Li px - 97 -3.560922 6 Li pz 6 -3.104446 1 Li s - 7 -3.080811 1 Li px 9 -3.025440 1 Li pz + 102 -9.357451 6 Li s 14 9.055313 1 Li s + 10 -5.212250 1 Li s 94 5.135903 6 Li s + 98 4.342359 6 Li s 95 -3.845362 6 Li px + 97 -3.698400 6 Li pz 6 -3.286347 1 Li s + 7 -3.276687 1 Li px 9 -3.226652 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.212048D-01 - MO Center= 1.1D-01, -9.1D-01, 7.1D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.214200D-01 + MO Center= 1.1D-01, -9.0D-01, 5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.532597 4 H s 32 5.488857 2 H s - 73 -4.827285 5 Li s 131 4.731937 7 Li s - 33 3.799253 2 H s 53 -3.808921 4 H s - 97 -2.995135 6 Li pz 95 2.920291 6 Li px - 65 2.523806 5 Li s 123 -2.436307 7 Li s + 52 -5.389196 4 H s 32 5.345890 2 H s + 73 -4.944296 5 Li s 131 4.866844 7 Li s + 33 3.556270 2 H s 53 -3.567826 4 H s + 97 -2.863131 6 Li pz 95 2.774987 6 Li px + 65 2.492842 5 Li s 123 -2.386093 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.243538D-01 - MO Center= -7.6D-02, 1.4D+00, -5.0D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.239619D-01 + MO Center= -6.3D-02, 1.4D+00, -4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.223605 7 Li s 14 3.097820 1 Li s - 73 -3.105945 5 Li s 102 2.756373 6 Li s - 123 1.877826 7 Li s 65 1.826221 5 Li s - 127 1.637932 7 Li s 69 1.593831 5 Li s - 42 -1.411107 3 H s 10 -1.297328 1 Li s + 14 4.209631 1 Li s 131 -3.292775 7 Li s + 73 -3.220270 5 Li s 123 1.949265 7 Li s + 65 1.921479 5 Li s 102 1.827710 6 Li s + 10 -1.710712 1 Li s 127 1.614233 7 Li s + 69 1.590809 5 Li s 42 -1.409262 3 H s - Vector 80 Occ=0.000000D+00 E= 3.441866D-01 - MO Center= 1.4D-01, -3.8D-01, 1.5D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.436316D-01 + MO Center= 1.6D-01, -3.8D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.954458 6 Li s 14 -6.517353 1 Li s - 26 2.815033 1 Li dxz 94 -2.742786 6 Li s - 98 -2.681948 6 Li s 95 2.020891 6 Li px - 97 2.007436 6 Li pz 7 1.747196 1 Li px - 9 1.727393 1 Li pz 114 -1.553516 6 Li dxz + 102 8.576086 6 Li s 14 -5.680469 1 Li s + 26 2.815817 1 Li dxz 94 -2.655806 6 Li s + 98 -2.481264 6 Li s 95 1.921405 6 Li px + 97 1.916663 6 Li pz 69 1.652657 5 Li s + 7 1.642598 1 Li px 127 1.647139 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.600395D-01 - MO Center= -6.8D-01, -3.6D-01, -7.6D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.601804D-01 + MO Center= -2.7D-01, -9.0D-03, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.080169 5 Li s 131 -8.073239 7 Li s - 65 -2.872301 5 Li s 123 2.756626 7 Li s - 69 -2.679808 5 Li s 127 2.625647 7 Li s - 17 2.304118 1 Li pz 15 -2.232763 1 Li px - 9 -2.184155 1 Li pz 7 2.107661 1 Li px + 131 -9.570920 7 Li s 73 9.472254 5 Li s + 65 -3.277782 5 Li s 123 2.845725 7 Li s + 9 -2.692071 1 Li pz 17 2.590368 1 Li pz + 7 2.482660 1 Li px 69 -2.444879 5 Li s + 15 -2.410812 1 Li px 127 2.265784 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.613319D-01 - MO Center= -5.5D-01, 2.8D-01, -4.4D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.607873D-01 + MO Center= -7.8D-01, 2.9D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.472431 1 Li s 102 -5.551091 6 Li s - 123 -2.627118 7 Li s 65 -2.489234 5 Li s - 6 -1.857309 1 Li s 98 1.859995 6 Li s - 144 1.337768 7 Li dyy 86 1.279243 5 Li dyy - 127 -1.197542 7 Li s 141 1.129109 7 Li dxx + 14 6.596250 1 Li s 102 -5.144156 6 Li s + 123 -2.788564 7 Li s 65 -2.227448 5 Li s + 6 -1.943230 1 Li s 98 1.704521 6 Li s + 144 1.379822 7 Li dyy 127 -1.308135 7 Li s + 73 -1.272301 5 Li s 141 1.159285 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.677224D-01 - MO Center= -3.9D-01, -3.1D-01, -3.9D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.682584D-01 + MO Center= -6.4D-01, -6.7D-01, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.957860 5 Li s 131 -5.967597 7 Li s - 65 -1.346022 5 Li s 123 1.349853 7 Li s - 76 1.105953 5 Li pz 132 -1.101484 7 Li px - 17 1.084924 1 Li pz 15 -1.063285 1 Li px - 52 -1.032856 4 H s 32 1.022316 2 H s + 73 2.935741 5 Li s 131 -2.902996 7 Li s + 13 1.077755 1 Li pz 11 -1.071830 1 Li px + 127 -0.978836 7 Li s 69 0.967118 5 Li s + 130 0.897128 7 Li pz 70 -0.881463 5 Li px + 52 -0.828718 4 H s 32 0.820023 2 H s - Vector 84 Occ=0.000000D+00 E= 3.819229D-01 - MO Center= -1.2D-01, -1.0D+00, -1.1D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.822045D-01 + MO Center= -1.3D-01, -8.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.332178 1 Li s 102 -3.494317 6 Li s - 94 -2.076467 6 Li s 32 1.884880 2 H s - 52 1.869894 4 H s 98 -1.679813 6 Li s - 73 -1.331480 5 Li s 131 -1.330567 7 Li s - 6 1.053438 1 Li s 124 -0.869827 7 Li px + 14 6.104606 1 Li s 102 -3.456348 6 Li s + 32 1.822021 2 H s 94 -1.817631 6 Li s + 52 1.791359 4 H s 98 -1.545630 6 Li s + 131 -1.241689 7 Li s 73 -1.230131 5 Li s + 6 1.014791 1 Li s 124 -0.899668 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.878190D-01 - MO Center= 1.5D-01, -6.3D-01, 1.1D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.849156D-01 + MO Center= 1.5D-01, -6.7D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.065887 2 H s 53 -1.044040 4 H s - 9 0.801711 1 Li pz 7 -0.791052 1 Li px - 66 -0.776773 5 Li px 126 0.767130 7 Li pz - 28 0.677862 1 Li dyz 25 -0.667619 1 Li dxy - 87 -0.620467 5 Li dyz 142 0.617715 7 Li dxy + 33 0.880536 2 H s 53 -0.856080 4 H s + 9 0.756751 1 Li pz 66 -0.756405 5 Li px + 126 0.740473 7 Li pz 7 -0.728521 1 Li px + 28 0.715277 1 Li dyz 25 -0.702525 1 Li dxy + 142 0.562887 7 Li dxy 87 -0.559631 5 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.944102D-01 - MO Center= -1.6D-01, -9.1D-01, -1.4D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.945865D-01 + MO Center= -3.3D-01, -1.0D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.665452 6 Li s 94 -1.338476 6 Li s - 26 1.151863 1 Li dxz 98 -1.148148 6 Li s - 53 -0.947591 4 H s 33 -0.921263 2 H s - 14 -0.875837 1 Li s 10 0.815746 1 Li s - 11 0.788457 1 Li px 13 0.777414 1 Li pz + 14 2.034306 1 Li s 94 -1.988679 6 Li s + 73 -1.533862 5 Li s 131 -1.519135 7 Li s + 33 -1.436868 2 H s 53 -1.443394 4 H s + 98 -1.295201 6 Li s 115 1.261697 6 Li dyy + 102 1.233048 6 Li s 69 1.053307 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.988639D-01 - MO Center= -1.1D-01, -2.6D-02, -9.2D-02, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.982242D-01 + MO Center= -1.2D-01, 4.8D-02, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -0.883667 7 Li py 67 0.866275 5 Li py - 131 -0.801100 7 Li s 73 0.782840 5 Li s - 97 -0.710428 6 Li pz 95 0.668494 6 Li px - 121 0.603234 7 Li py 63 -0.594251 5 Li py - 127 0.580334 7 Li s 33 -0.575463 2 H s + 73 1.303386 5 Li s 131 -1.283326 7 Li s + 95 0.774904 6 Li px 97 -0.777493 6 Li pz + 67 0.746095 5 Li py 125 -0.739177 7 Li py + 69 -0.723164 5 Li s 127 0.710022 7 Li s + 65 -0.640032 5 Li s 123 0.639349 7 Li s - Vector 88 Occ=0.000000D+00 E= 4.012744D-01 - MO Center= -2.2D-01, -8.8D-01, -2.5D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.033400D-01 + MO Center= -1.9D-01, -7.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.444687 1 Li s 10 -4.592300 1 Li s - 6 -3.763353 1 Li s 131 -3.009806 7 Li s - 73 -2.987268 5 Li s 102 -2.975839 6 Li s - 33 -2.363206 2 H s 53 -2.364146 4 H s - 112 2.352833 6 Li dxx 117 2.320099 6 Li dzz + 14 9.161903 1 Li s 10 -4.451615 1 Li s + 6 -3.622092 1 Li s 102 -3.602333 6 Li s + 131 -2.600484 7 Li s 73 -2.531079 5 Li s + 7 -2.190235 1 Li px 9 -2.145525 1 Li pz + 33 -2.101231 2 H s 53 -2.100545 4 H s - Vector 89 Occ=0.000000D+00 E= 4.179518D-01 - MO Center= -1.4D-01, 2.0D-01, -1.4D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.180758D-01 + MO Center= -1.0D-01, 6.2D-02, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.553826 1 Li s 73 -3.556362 5 Li s - 131 -3.538533 7 Li s 26 -1.757147 1 Li dxz - 98 -1.628719 6 Li s 6 -1.554339 1 Li s - 7 -1.485788 1 Li px 9 -1.434146 1 Li pz - 117 1.280656 6 Li dzz 94 -1.270471 6 Li s + 14 8.396283 1 Li s 73 -3.678175 5 Li s + 131 -3.636631 7 Li s 26 -2.114507 1 Li dxz + 6 -1.810519 1 Li s 9 -1.778993 1 Li pz + 7 -1.769741 1 Li px 98 -1.660965 6 Li s + 10 -1.632249 1 Li s 112 1.548688 6 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.208100D-01 - MO Center= -2.8D-01, -4.2D-01, -3.0D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.195573D-01 + MO Center= -4.6D-01, -4.5D-01, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -2.070507 6 Li px 97 2.060856 6 Li pz - 9 -2.015257 1 Li pz 32 -2.007075 2 H s - 52 1.969540 4 H s 7 1.957630 1 Li px - 66 1.847121 5 Li px 126 -1.851448 7 Li pz - 33 -1.645393 2 H s 53 1.649332 4 H s + 7 2.576338 1 Li px 9 -2.573968 1 Li pz + 126 -2.023286 7 Li pz 66 1.991107 5 Li px + 146 1.912601 7 Li dzz 83 -1.874876 5 Li dxx + 53 1.864174 4 H s 33 -1.848937 2 H s + 97 1.774184 6 Li pz 95 -1.721737 6 Li px - Vector 91 Occ=0.000000D+00 E= 4.236523D-01 - MO Center= 7.2D-01, -1.3D+00, 7.1D-01, r^2= 8.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.228034D-01 + MO Center= 7.0D-01, -1.3D+00, 6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.164534 6 Li s 26 -1.529527 1 Li dxz - 96 -1.520979 6 Li py 73 -1.491549 5 Li s - 131 -1.496841 7 Li s 97 -1.454084 6 Li pz - 95 -1.437415 6 Li px 52 -1.391383 4 H s - 32 -1.361125 2 H s 112 1.143409 6 Li dxx + 102 2.036354 6 Li s 26 -1.769449 1 Li dxz + 96 -1.534663 6 Li py 95 -1.521420 6 Li px + 97 -1.473404 6 Li pz 32 -1.380450 2 H s + 6 -1.356287 1 Li s 52 -1.339424 4 H s + 73 -1.267287 5 Li s 131 -1.246069 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.368709D-01 - MO Center= -9.2D-02, -1.1D-01, -1.1D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.349920D-01 + MO Center= -4.8D-03, -2.2D-01, -1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.176252 1 Li px 9 -3.178027 1 Li pz - 52 -2.304813 4 H s 32 2.248181 2 H s - 123 -2.018914 7 Li s 146 2.003741 7 Li dzz - 65 1.991610 5 Li s 83 -1.947748 5 Li dxx - 127 -1.639870 7 Li s 141 1.626613 7 Li dxx + 9 -2.960462 1 Li pz 7 2.940107 1 Li px + 52 -2.797888 4 H s 32 2.750923 2 H s + 123 -1.735217 7 Li s 65 1.723858 5 Li s + 146 1.694352 7 Li dzz 83 -1.652986 5 Li dxx + 97 -1.652101 6 Li pz 95 1.641091 6 Li px - Vector 93 Occ=0.000000D+00 E= 4.394448D-01 - MO Center= -7.3D-01, -9.1D-01, -7.1D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.398239D-01 + MO Center= -6.4D-01, -8.7D-01, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.818845 1 Li s 131 -4.365500 7 Li s - 73 -4.336670 5 Li s 8 -2.149062 1 Li py - 26 1.859153 1 Li dxz 32 -1.745641 2 H s - 102 -1.727625 6 Li s 52 -1.648487 4 H s - 15 1.314698 1 Li px 17 1.319581 1 Li pz + 14 11.376964 1 Li s 73 -4.388372 5 Li s + 131 -4.408583 7 Li s 32 -2.167360 2 H s + 102 -2.174834 6 Li s 52 -2.120982 4 H s + 8 -2.105508 1 Li py 26 1.936343 1 Li dxz + 15 1.341900 1 Li px 17 1.340165 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.540228D-01 - MO Center= -5.1D-01, -9.7D-01, -5.1D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.540704D-01 + MO Center= -5.4D-01, -1.1D+00, -5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.141196 4 H s 32 3.084108 2 H s - 29 2.123410 1 Li dzz 24 2.100556 1 Li dxx - 95 2.055279 6 Li px 112 -2.059916 6 Li dxx - 117 -2.060581 6 Li dzz 97 2.045753 6 Li pz - 67 1.653349 5 Li py 125 1.643773 7 Li py + 52 2.954070 4 H s 32 2.868755 2 H s + 29 2.164364 1 Li dzz 24 2.138906 1 Li dxx + 95 2.061563 6 Li px 97 2.045232 6 Li pz + 112 -1.995453 6 Li dxx 117 -1.989777 6 Li dzz + 10 -1.696938 1 Li s 67 1.587106 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.677058D-01 - MO Center= -2.2D-01, 2.0D-03, -2.2D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.665044D-01 + MO Center= -2.4D-01, 3.7D-02, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.247779 4 H s 32 3.219424 2 H s - 24 -2.923779 1 Li dxx 29 -2.908230 1 Li dzz - 6 2.847863 1 Li s 7 -2.322049 1 Li px - 9 -2.297406 1 Li pz 102 1.845930 6 Li s - 114 1.690486 6 Li dxz 27 -1.629168 1 Li dyy + 32 3.083272 2 H s 52 3.060122 4 H s + 24 -2.917432 1 Li dxx 29 -2.906645 1 Li dzz + 6 2.800588 1 Li s 7 -2.237699 1 Li px + 9 -2.218120 1 Li pz 27 -1.658132 1 Li dyy + 114 1.630705 6 Li dxz 102 1.584103 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.761322D-01 - MO Center= 2.2D-02, -4.9D-02, 3.5D-02, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.724083D-01 + MO Center= 3.7D-02, 4.9D-02, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.739062 2 H s 52 -4.699192 4 H s - 73 2.703299 5 Li s 131 -2.711489 7 Li s - 53 1.928551 4 H s 33 -1.901215 2 H s - 69 -1.612144 5 Li s 127 1.606781 7 Li s - 9 -1.424574 1 Li pz 7 1.404330 1 Li px + 32 4.507177 2 H s 52 -4.488496 4 H s + 73 2.810543 5 Li s 131 -2.802461 7 Li s + 53 2.096360 4 H s 33 -2.083979 2 H s + 69 -1.694513 5 Li s 127 1.700789 7 Li s + 7 1.199889 1 Li px 9 -1.172077 1 Li pz - Vector 97 Occ=0.000000D+00 E= 5.017522D-01 - MO Center= 2.4D-01, 5.9D-01, 2.4D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.023626D-01 + MO Center= 2.4D-01, 6.0D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.414308 7 Li s 73 2.371951 5 Li s - 68 -1.710694 5 Li pz 124 1.693078 7 Li px - 7 1.535859 1 Li px 9 -1.483321 1 Li pz - 33 1.470704 2 H s 53 -1.427654 4 H s - 52 1.381788 4 H s 32 -1.374782 2 H s + 131 -2.484126 7 Li s 73 2.436601 5 Li s + 68 -1.747800 5 Li pz 124 1.727722 7 Li px + 7 1.628327 1 Li px 9 -1.589233 1 Li pz + 33 1.447899 2 H s 53 -1.392105 4 H s + 32 -1.307575 2 H s 52 1.294932 4 H s + + Vector 98 Occ=0.000000D+00 E= 5.109134D-01 + MO Center= 1.0D-01, 1.2D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.353160 1 Li s 102 -2.512392 6 Li s + 10 -2.258709 1 Li s 95 2.247768 6 Li px + 97 2.227753 6 Li pz 42 2.029585 3 H s + 112 -1.800323 6 Li dxx 117 -1.795694 6 Li dzz + 149 -1.699275 8 H s 43 -1.586221 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.265974D-01 + MO Center= 1.0D-01, 9.5D-01, 1.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.615525 6 Li s 14 -4.810979 1 Li s + 53 3.215860 4 H s 33 3.185270 2 H s + 98 -2.958336 6 Li s 149 2.209160 8 H s + 8 2.027329 1 Li py 43 1.949542 3 H s + 42 -1.892830 3 H s 69 -1.806286 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.633309D-01 + MO Center= -4.5D-02, 3.9D-01, -6.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.515791 1 Li s 102 -6.432299 6 Li s + 98 -3.754986 6 Li s 53 3.117753 4 H s + 33 3.093472 2 H s 42 2.634277 3 H s + 43 -2.613695 3 H s 150 2.580680 8 H s + 149 -2.430688 8 H s 10 2.351665 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.787550D-01 + MO Center= -6.5D-01, -1.2D+00, -6.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.507612 1 Li pz 7 2.439901 1 Li px + 33 1.900190 2 H s 53 -1.828827 4 H s + 123 1.802240 7 Li s 65 -1.770926 5 Li s + 28 -1.371040 1 Li dyz 25 1.354037 1 Li dxy + 73 -1.302058 5 Li s 131 1.279873 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.091740D-01 + MO Center= -3.0D-02, -6.2D-01, -3.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.606998 6 Li s 102 2.818584 6 Li s + 131 -2.620259 7 Li s 14 2.593130 1 Li s + 73 -2.598170 5 Li s 6 2.481159 1 Li s + 29 -2.121812 1 Li dzz 24 -2.105191 1 Li dxx + 112 -2.039921 6 Li dxx 117 -2.031125 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.452385D-01 + MO Center= 3.7D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.694303 4 H s 32 3.507503 2 H s + 65 1.227934 5 Li s 97 -1.147128 6 Li pz + 123 -1.116468 7 Li s 95 0.977137 6 Li px + 117 0.848569 6 Li dzz 33 -0.834967 2 H s + 112 -0.825354 6 Li dxx 53 0.812813 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.501810D-01 + MO Center= 7.1D-02, -9.9D-01, 2.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.058372 6 Li s 14 2.095075 1 Li s + 32 -2.005179 2 H s 10 1.708604 1 Li s + 52 -1.595674 4 H s 95 -1.328336 6 Li px + 98 -1.291505 6 Li s 123 1.221334 7 Li s + 9 -1.200399 1 Li pz 97 -1.194542 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.814501D-01 + MO Center= -1.7D-01, -1.3D+00, -1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.598242 1 Li pz 7 2.570962 1 Li px + 32 1.946412 2 H s 52 -1.920766 4 H s + 29 -1.498253 1 Li dzz 24 1.488924 1 Li dxx + 25 1.033365 1 Li dxy 28 -1.036118 1 Li dyz + 69 0.997249 5 Li s 127 -0.998351 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.091021D-01 + MO Center= 2.0D-01, 1.4D+00, 2.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.921617 1 Li s 102 -1.108908 6 Li s + 52 1.082249 4 H s 32 1.074564 2 H s + 7 -0.840722 1 Li px 9 -0.838223 1 Li pz + 6 -0.731875 1 Li s 94 0.679344 6 Li s + 41 0.648776 3 H s 10 -0.559289 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.164766D-01 + MO Center= 1.7D-01, -3.1D-01, 2.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.150902 7 Li s 65 1.078882 5 Li s + 131 0.737160 7 Li s 73 -0.703087 5 Li s + 117 -0.688792 6 Li dzz 112 0.668937 6 Li dxx + 37 -0.637103 2 H px 59 0.613863 4 H pz + 69 0.609860 5 Li s 127 -0.598790 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.250537D-01 + MO Center= 1.3D-01, 5.4D-01, 6.3D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.228128 4 H s 32 2.200075 2 H s + 98 1.769291 6 Li s 65 -1.544941 5 Li s + 123 -1.467919 7 Li s 53 -1.276477 4 H s + 33 -1.238914 2 H s 10 -1.009019 1 Li s + 102 -0.960421 6 Li s 87 0.613911 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.313063D-01 + MO Center= 3.5D-01, 2.3D+00, 3.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.090158 4 H s 32 -0.910261 2 H s + 49 0.778903 3 H pz 156 -0.772870 8 H pz + 47 -0.755098 3 H px 154 0.751738 8 H px + 65 -0.495458 5 Li s 7 -0.481381 1 Li px + 9 0.448724 1 Li pz 87 0.412159 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.420451D-01 + MO Center= 3.4D-01, 2.5D+00, 3.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.301874 6 Li s 10 1.242167 1 Li s + 94 -1.163834 6 Li s 155 -1.122424 8 H py + 48 1.089123 3 H py 102 0.997864 6 Li s + 95 0.757370 6 Li px 97 0.728721 6 Li pz + 14 -0.695749 1 Li s 32 0.676265 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.863458D-01 + MO Center= 1.5D-01, -5.9D-01, 1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.166664 6 Li s 33 1.119034 2 H s + 53 1.107243 4 H s 115 -1.107543 6 Li dyy + 65 -0.971412 5 Li s 123 -0.949980 7 Li s + 32 -0.811453 2 H s 52 -0.751274 4 H s + 37 -0.634836 2 H px 59 -0.635050 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.126300D+00 + MO Center= -6.5D-01, -2.4D-02, -5.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.077865 7 Li dyz 78 1.029981 5 Li dxy + 137 -0.694460 7 Li dxz 79 0.688507 5 Li dxz + 65 0.617624 5 Li s 123 -0.613552 7 Li s + 145 0.526148 7 Li dyz 84 -0.499395 5 Li dxy + 33 0.430257 2 H s 53 -0.415453 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.128089D+00 + MO Center= -5.0D-01, -5.8D-03, -6.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.111470 1 Li s 78 -1.267589 5 Li dxy + 6 -1.238029 1 Li s 139 -1.228855 7 Li dyz + 10 0.983205 1 Li s 73 -0.968187 5 Li s + 131 -0.964014 7 Li s 84 0.715278 5 Li dxy + 145 0.697869 7 Li dyz 98 -0.660586 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.139036D+00 + MO Center= -4.8D-01, -2.8D-02, -6.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.880923 5 Li dxz 137 -0.865519 7 Li dxz + 77 0.549715 5 Li dxx 140 -0.530641 7 Li dzz + 85 -0.462161 5 Li dxz 143 0.452494 7 Li dxz + 81 -0.422427 5 Li dyz 80 -0.405906 5 Li dyy + 136 0.402928 7 Li dxy 138 0.391240 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.146890D+00 + MO Center= -4.0D-01, -2.7D-01, -2.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.009943 1 Li s 10 1.791527 1 Li s + 14 -1.161797 1 Li s 98 -0.956487 6 Li s + 137 -0.910726 7 Li dxz 79 -0.875191 5 Li dxz + 27 -0.640886 1 Li dyy 143 0.561067 7 Li dxz + 85 0.546221 5 Li dxz 7 0.513461 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.158730D+00 + MO Center= 7.0D-02, -8.0D-01, 3.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.066178 1 Li s 10 2.970153 1 Li s + 65 -1.857757 5 Li s 123 -1.808676 7 Li s + 27 -1.716502 1 Li dyy 98 -1.655148 6 Li s + 24 -1.402571 1 Li dxx 29 -1.397868 1 Li dzz + 94 -1.355081 6 Li s 69 -1.320408 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162399D+00 + MO Center= 2.6D-01, -7.4D-01, 3.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.696256 6 Li s 33 -1.614791 2 H s + 102 -1.576789 6 Li s 53 -1.529087 4 H s + 10 1.094331 1 Li s 115 -1.088530 6 Li dyy + 98 1.036869 6 Li s 32 -0.856881 2 H s + 52 -0.801358 4 H s 73 0.743956 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.163637D+00 + MO Center= -2.2D-01, -3.5D-01, -3.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.529116 4 H s 33 1.424100 2 H s + 52 -0.932098 4 H s 9 -0.905366 1 Li pz + 7 0.891875 1 Li px 32 0.872814 2 H s + 78 0.701949 5 Li dxy 139 -0.681682 7 Li dyz + 84 -0.642417 5 Li dxy 145 0.628042 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.169836D+00 + MO Center= 5.7D-01, -1.2D+00, 4.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.139786 6 Li s 98 1.956579 6 Li s + 65 1.879370 5 Li s 123 1.647214 7 Li s + 115 -1.258592 6 Li dyy 53 -1.072616 4 H s + 33 -0.997067 2 H s 112 -0.992136 6 Li dxx + 14 -0.943567 1 Li s 117 -0.943712 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.173654D+00 + MO Center= -2.7D-01, -4.5D-01, -2.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.205837 7 Li s 65 3.096984 5 Li s + 73 -1.855706 5 Li s 131 1.834102 7 Li s + 127 -1.242236 7 Li s 69 1.230726 5 Li s + 52 -1.166177 4 H s 32 1.128443 2 H s + 141 0.873187 7 Li dxx 87 -0.862891 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.181992D+00 + MO Center= 5.0D-01, -4.9D-01, -5.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.874345 6 Li dxy 82 -0.730646 5 Li dzz + 113 -0.704703 6 Li dxy 110 -0.672636 6 Li dyz + 127 -0.670962 7 Li s 94 0.621907 6 Li s + 80 0.596515 5 Li dyy 116 0.592192 6 Li dyz + 88 0.581198 5 Li dzz 73 -0.535257 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.182163D+00 + MO Center= -3.3D-01, -7.6D-01, 7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.062979 6 Li s 6 -1.410957 1 Li s + 114 1.236115 6 Li dxz 108 -1.216084 6 Li dxz + 14 1.019606 1 Li s 123 -0.927580 7 Li s + 115 -0.860898 6 Li dyy 33 0.765246 2 H s + 53 0.734593 4 H s 65 -0.712686 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.194811D+00 + MO Center= 4.7D-01, -1.1D+00, 4.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.572684 5 Li s 123 -1.526114 7 Li s + 110 1.097971 6 Li dyz 107 -1.065146 6 Li dxy + 32 -0.921512 2 H s 52 0.912643 4 H s + 33 -0.858883 2 H s 53 0.810852 4 H s + 86 -0.791748 5 Li dyy 144 0.779951 7 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.196272D+00 + MO Center= -6.1D-01, -9.7D-01, -6.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.074729 6 Li s 98 -1.522181 6 Li s + 112 -1.301799 6 Li dxx 117 -1.296616 6 Li dzz + 53 1.136080 4 H s 33 1.112633 2 H s + 10 -1.102403 1 Li s 115 -0.856290 6 Li dyy + 14 0.828932 1 Li s 102 0.746813 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.213176D+00 + MO Center= -5.1D-01, -9.0D-01, -4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.915619 6 Li s 123 -2.674094 7 Li s + 65 -2.645898 5 Li s 98 1.824044 6 Li s + 6 -1.429575 1 Li s 102 -1.410180 6 Li s + 26 -1.347996 1 Li dxz 115 -1.168456 6 Li dyy + 20 1.039429 1 Li dxz 69 -1.043116 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.251799D+00 + MO Center= -8.4D-01, -1.3D+00, -7.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.909979 1 Li s 19 -1.211969 1 Li dxy + 22 -0.990118 1 Li dyz 32 0.947962 2 H s + 94 -0.880609 6 Li s 25 0.790548 1 Li dxy + 33 -0.754904 2 H s 52 0.687475 4 H s + 65 -0.645112 5 Li s 28 0.565128 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.254454D+00 + MO Center= -8.6D-01, -1.4D+00, -9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.555909 7 Li s 65 1.473144 5 Li s + 53 -1.289092 4 H s 52 1.226951 4 H s + 33 1.151896 2 H s 131 1.087004 7 Li s + 73 -1.064878 5 Li s 32 -1.046730 2 H s + 28 0.986451 1 Li dyz 22 -0.973946 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.284456D+00 + MO Center= -7.9D-01, -1.1D+00, -7.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.474419 6 Li s 6 -1.618642 1 Li s + 20 1.537600 1 Li dxz 10 -1.504968 1 Li s + 112 -1.303806 6 Li dxx 117 -1.301254 6 Li dzz + 115 -1.274410 6 Li dyy 26 -1.137413 1 Li dxz + 69 0.935467 5 Li s 127 0.938007 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.323477D+00 + MO Center= 2.8D-01, 2.6D+00, 2.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.213184 3 H s 148 -6.215991 8 H s + 47 2.712935 3 H px 49 2.708068 3 H pz + 154 2.704624 8 H px 156 2.700148 8 H pz + 65 -1.908476 5 Li s 123 -1.866583 7 Li s + 102 -1.655362 6 Li s 14 1.548141 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.329135D+00 + MO Center= -9.2D-01, -1.2D+00, -9.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.429360 7 Li s 65 2.387816 5 Li s + 28 1.459514 1 Li dyz 25 -1.439148 1 Li dxy + 9 1.342124 1 Li pz 7 -1.309997 1 Li px + 22 -1.180956 1 Li dyz 19 1.162792 1 Li dxy + 73 -0.874608 5 Li s 131 0.874321 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.376680D+00 + MO Center= 8.3D-02, -5.7D-01, 4.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.705305 8 H s 41 1.666041 3 H s + 65 1.517767 5 Li s 123 1.482390 7 Li s + 14 1.467347 1 Li s 102 -0.993214 6 Li s + 81 0.923451 5 Li dyz 136 0.906277 7 Li dxy + 98 -0.870463 6 Li s 47 0.760112 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.430335D+00 + MO Center= 2.4D-01, -1.0D+00, 2.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.387004 5 Li s 123 -4.357570 7 Li s + 83 -1.697003 5 Li dxx 146 1.693834 7 Li dzz + 86 -1.566697 5 Li dyy 144 1.557620 7 Li dyy + 88 -1.480025 5 Li dzz 141 1.469990 7 Li dxx + 82 -0.958990 5 Li dzz 135 0.959227 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.482860D+00 + MO Center= -3.8D-01, -6.0D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.063913 7 Li s 65 11.923199 5 Li s + 6 10.744016 1 Li s 94 9.600704 6 Li s + 141 -4.109236 7 Li dxx 88 -4.064946 5 Li dzz + 144 -4.026249 7 Li dyy 146 -4.020798 7 Li dzz + 83 -3.968112 5 Li dxx 86 -3.980847 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.502795D+00 + MO Center= -5.4D-01, -1.5D-02, -5.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.203246 5 Li s 123 -15.108173 7 Li s + 88 -5.047067 5 Li dzz 141 5.013270 7 Li dxx + 83 -4.951998 5 Li dxx 86 -4.970555 5 Li dyy + 144 4.935044 7 Li dyy 146 4.922987 7 Li dzz + 61 -2.623275 5 Li s 77 -2.629791 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.537647D+00 + MO Center= 6.0D-01, -1.0D+00, 5.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.557308 6 Li s 65 -8.342463 5 Li s + 123 -8.320002 7 Li s 112 -6.967477 6 Li dxx + 117 -6.952992 6 Li dzz 115 -6.388072 6 Li dyy + 109 -3.563359 6 Li dyy 90 -3.434989 6 Li s + 106 -3.147487 6 Li dxx 111 -3.156995 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.594870D+00 + MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.651664 1 Li s 24 -7.397556 1 Li dxx + 29 -7.398776 1 Li dzz 27 -6.869817 1 Li dyy + 65 -6.447967 5 Li s 123 -6.463773 7 Li s + 94 -5.733037 6 Li s 2 -3.621129 1 Li s + 21 -3.633791 1 Li dyy 18 -3.407215 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239282D+00 + MO Center= 4.2D-01, 3.2D+00, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.876128 1 Li s 73 -1.769139 5 Li s + 131 -1.774783 7 Li s 148 1.734303 8 H s + 41 1.191842 3 H s 147 -1.190089 8 H s + 149 -1.152862 8 H s 42 -1.071272 3 H s + 40 -1.050238 3 H s 65 -0.798857 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.349933D+00 + MO Center= 3.5D-01, 3.1D+00, 3.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.181857 6 Li s 41 3.751874 3 H s + 148 -3.524036 8 H s 14 -3.007088 1 Li s + 42 -2.218047 3 H s 149 2.021112 8 H s + 43 1.744678 3 H s 150 -1.613317 8 H s + 40 -1.167081 3 H s 147 1.009865 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.367428D+00 + MO Center= 1.7D-01, -1.2D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.907390 4 H s 32 2.882754 2 H s + 51 -1.984246 4 H s 31 -1.968835 2 H s + 33 -1.925340 2 H s 53 -1.933921 4 H s + 98 1.478052 6 Li s 50 1.162915 4 H s + 30 1.153917 2 H s 14 -0.935902 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.389656D+00 + MO Center= 1.7D-01, -1.3D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.096589 2 H s 52 -3.072723 4 H s + 31 -2.004060 2 H s 51 1.988070 4 H s + 33 -1.447476 2 H s 53 1.430906 4 H s + 30 1.171110 2 H s 50 -1.161855 4 H s + 97 -0.625331 6 Li pz 95 0.620553 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.218541D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.621681 1 Li s 148 0.589114 8 H s + 41 0.568320 3 H s 44 0.522643 3 H px + 46 0.521609 3 H pz 151 -0.519420 8 H px + 153 -0.518791 8 H pz 123 -0.411038 7 Li s + 47 -0.403085 3 H px 49 -0.402328 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.531152D+00 + MO Center= 4.0D-01, 3.1D+00, 4.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.603110 8 H px 153 -0.603986 8 H pz + 44 0.581061 3 H px 46 -0.582305 3 H pz + 127 -0.470731 7 Li s 69 0.466865 5 Li s + 131 0.466424 7 Li s 73 -0.462721 5 Li s + 154 -0.299122 8 H px 156 0.299643 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.549450D+00 + MO Center= 4.0D-01, 3.1D+00, 4.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.851815 8 H py 45 0.822682 3 H py + 98 -0.565065 6 Li s 102 0.533336 6 Li s + 6 -0.528379 1 Li s 155 -0.432126 8 H py + 48 -0.416952 3 H py 73 -0.391503 5 Li s + 131 -0.385925 7 Li s 27 0.351588 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.735990D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.027205 2 H s 52 -1.030889 4 H s + 35 -0.809234 2 H py 55 0.810973 4 H py + 38 0.546725 2 H py 58 -0.548126 4 H py + 56 0.354756 4 H pz 34 -0.345409 2 H px + 97 -0.343250 6 Li pz 95 0.335883 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.753567D+00 + MO Center= 1.6D-01, -1.3D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.855138 2 H s 52 0.852414 4 H s + 35 -0.811217 2 H py 55 -0.804588 4 H py + 94 -0.759772 6 Li s 38 0.555938 2 H py + 58 0.551590 4 H py 95 0.455535 6 Li px + 97 0.444836 6 Li pz 65 -0.434495 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817372D+00 + MO Center= 1.7D-02, -1.2D+00, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.526032 1 Li s 14 -1.054713 1 Li s + 36 -0.886389 2 H pz 54 -0.794491 4 H px + 32 -0.728239 2 H s 65 0.685739 5 Li s + 39 0.665864 2 H pz 102 0.667323 6 Li s + 123 0.657690 7 Li s 52 -0.635008 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.821205D+00 + MO Center= 3.1D-01, 1.9D-01, 1.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.770540 4 H px 52 0.706641 4 H s + 36 -0.686905 2 H pz 32 -0.640578 2 H s + 7 -0.626599 1 Li px 9 0.581468 1 Li pz + 57 -0.580464 4 H px 39 0.517339 2 H pz + 44 -0.380449 3 H px 46 0.379596 3 H pz + + Vector 148 Occ=0.000000D+00 E= 3.824816D+00 + MO Center= 3.3D-01, 1.6D+00, 2.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.648585 4 H s 32 0.622942 2 H s + 54 -0.541409 4 H px 44 -0.530726 3 H px + 46 0.531731 3 H pz 151 0.516624 8 H px + 153 -0.517651 8 H pz 36 0.505996 2 H pz + 7 0.502652 1 Li px 9 -0.484076 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.833974D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.917905 3 H py 152 -0.883955 8 H py + 48 -0.678477 3 H py 155 0.657651 8 H py + 98 0.648040 6 Li s 10 -0.473998 1 Li s + 14 0.367216 1 Li s 102 -0.357607 6 Li s + 65 0.311558 5 Li s 123 0.305066 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.959721D+00 + MO Center= 2.8D-01, -1.3D+00, 9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.817824 6 Li s 56 0.846922 4 H pz + 34 0.775168 2 H px 59 -0.742811 4 H pz + 65 -0.720149 5 Li s 37 -0.678730 2 H px + 123 -0.644343 7 Li s 14 0.587331 1 Li s + 98 -0.499718 6 Li s 115 -0.478249 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.966723D+00 + MO Center= 4.9D-02, -1.3D+00, 2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.006435 7 Li s 65 -0.939965 5 Li s + 34 -0.884121 2 H px 56 0.813714 4 H pz + 37 0.791077 2 H px 59 -0.728228 4 H pz + 35 0.378035 2 H py 55 -0.357800 4 H py + 38 -0.335928 2 H py 73 0.332886 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.304039D+00 + MO Center= -1.8D-01, -6.1D-01, -2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.736968 5 Li s 123 2.707105 7 Li s + 94 2.550384 6 Li s 6 -1.895490 1 Li s + 60 -0.887638 5 Li s 118 -0.877708 7 Li s + 89 -0.832601 6 Li s 88 -0.704468 5 Li dzz + 83 -0.696452 5 Li dxx 86 -0.693931 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.334584D+00 + MO Center= -5.5D-01, -3.7D-02, -5.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.414450 5 Li s 123 -3.422022 7 Li s + 60 -1.136795 5 Li s 118 1.137711 7 Li s + 73 1.027444 5 Li s 131 -1.026977 7 Li s + 88 -0.909699 5 Li dzz 141 0.912176 7 Li dxx + 86 -0.903548 5 Li dyy 144 0.905658 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.375647D+00 + MO Center= -3.0D-01, -9.1D-01, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.643012 1 Li s 94 -1.892048 6 Li s + 123 1.870518 7 Li s 65 1.842785 5 Li s + 14 1.170866 1 Li s 1 -0.940122 1 Li s + 102 -0.906537 6 Li s 89 0.823491 6 Li s + 2 0.753960 1 Li s 90 -0.720256 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.404184D+00 + MO Center= -3.0D-02, -1.5D+00, -3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.463499 1 Li s 94 2.910852 6 Li s + 1 -1.149238 1 Li s 89 -1.093594 6 Li s + 2 0.891785 1 Li s 24 -0.890884 1 Li dxx + 27 -0.889761 1 Li dyy 29 -0.889863 1 Li dzz + 90 0.890221 6 Li s 14 0.873609 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.998459D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.675944 8 H s 41 1.666872 3 H s + 102 -1.304440 6 Li s 14 1.070689 1 Li s + 47 0.958608 3 H px 49 0.956917 3 H pz + 154 0.956410 8 H px 156 0.954872 8 H pz + 44 -0.831259 3 H px 46 -0.829804 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782449D+00 - MO Center= -2.5D+00, -8.3D-03, 1.5D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.782826D+00 + MO Center= 1.4D+00, 6.2D-03, -2.6D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586841 7 Li s 119 0.437324 7 Li s + 60 0.585642 5 Li s 61 0.436404 5 Li s + 65 0.078156 5 Li s 118 0.038576 7 Li s + 131 0.037429 7 Li s 83 -0.033607 5 Li dxx + 88 -0.033205 5 Li dzz 86 -0.032753 5 Li dyy + 73 -0.028706 5 Li s 119 0.028181 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782338D+00 - MO Center= 1.5D+00, 9.9D-03, -2.5D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.782799D+00 + MO Center= -2.5D+00, -1.2D-02, 1.4D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586837 5 Li s 61 0.437340 5 Li s + 118 0.585634 7 Li s 119 0.436464 7 Li s + 123 0.077893 7 Li s 73 0.041541 5 Li s + 60 -0.038430 5 Li s 131 -0.033929 7 Li s + 146 -0.033502 7 Li dzz 141 -0.032995 7 Li dxx + 144 -0.032610 7 Li dyy 61 -0.029207 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765305D+00 + Vector 3 Occ=1.000000D+00 E=-1.767207D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587160 6 Li s 90 0.435385 6 Li s + 89 0.587194 6 Li s 90 0.435418 6 Li s + 94 0.086665 6 Li s 112 -0.039829 6 Li dxx + 117 -0.039733 6 Li dzz 115 -0.035713 6 Li dyy + 98 0.026664 6 Li s 102 -0.025468 6 Li s + 14 -0.025143 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.758068D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.756281D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587189 1 Li s 2 0.433702 1 Li s + 1 0.587220 1 Li s 2 0.433656 1 Li s + 6 0.097466 1 Li s 24 -0.045971 1 Li dxx + 29 -0.046012 1 Li dzz 10 0.045629 1 Li s + 14 -0.044352 1 Li s 27 -0.042412 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.656957D-01 - MO Center= 3.7D-01, 3.2D+00, 3.8D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.667638D-01 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246665 3 H s 148 0.244456 8 H s - 42 0.194845 3 H s 149 0.192710 8 H s - 40 0.181759 3 H s 147 0.181441 8 H s + 41 0.246673 3 H s 148 0.244461 8 H s + 42 0.194155 3 H s 149 0.191703 8 H s + 40 0.182245 3 H s 147 0.181924 8 H s + 14 -0.139693 1 Li s 73 0.075287 5 Li s + 131 0.075406 7 Li s 10 -0.053991 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.861441D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.857877D-01 + MO Center= 1.2D-01, -1.2D+00, 1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.284343 2 H s 52 0.283688 4 H s - 94 0.195799 6 Li s 6 0.188512 1 Li s - 31 0.167314 2 H s 51 0.167003 4 H s + 32 0.280772 2 H s 52 0.281916 4 H s + 94 0.200573 6 Li s 6 0.188872 1 Li s + 31 0.166922 2 H s 51 0.167569 4 H s + 65 0.129433 5 Li s 123 0.128621 7 Li s + 98 0.124131 6 Li s 33 -0.119298 2 H s - Vector 7 Occ=1.000000D+00 E=-2.585262D-01 - MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.584840D-01 + MO Center= 1.3D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.310510 2 H s 52 -0.310747 4 H s - 31 0.188603 2 H s 51 -0.188863 4 H s - 65 -0.161148 5 Li s 123 0.160701 7 Li s + 32 0.308331 2 H s 52 -0.307231 4 H s + 31 0.189064 2 H s 51 -0.188503 4 H s + 65 -0.162064 5 Li s 123 0.161956 7 Li s + 30 0.125153 2 H s 50 -0.124757 4 H s + 61 0.059260 5 Li s 119 -0.059152 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.593476D-01 - MO Center= -8.6D-01, 5.1D-01, -8.0D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.595864D-01 + MO Center= -8.1D-01, 5.0D-01, -9.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.439155 7 Li s 65 0.435391 5 Li s - 127 0.401429 7 Li s 69 0.397765 5 Li s - 14 0.229493 1 Li s 102 -0.213127 6 Li s - 98 -0.189481 6 Li s 124 -0.167743 7 Li px - 68 -0.166299 5 Li pz + 65 0.444923 5 Li s 123 0.430811 7 Li s + 69 0.399595 5 Li s 127 0.385646 7 Li s + 14 0.245709 1 Li s 102 -0.218749 6 Li s + 98 -0.188248 6 Li s 68 -0.172128 5 Li pz + 124 -0.166130 7 Li px 53 -0.118881 4 H s - Vector 9 Occ=0.000000D+00 E=-1.560455D-01 - MO Center= -6.7D-01, 6.3D-01, -7.0D-01, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.561060D-01 + MO Center= -8.3D-01, 6.2D-01, -6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.433512 5 Li s 69 0.428150 5 Li s - 123 -0.429758 7 Li s 127 -0.424799 7 Li s - 73 0.395260 5 Li s 131 -0.395431 7 Li s - 68 -0.182007 5 Li pz 124 0.180346 7 Li px - 53 -0.168065 4 H s 33 0.166628 2 H s + 123 -0.440084 7 Li s 65 0.426221 5 Li s + 127 -0.424745 7 Li s 69 0.412281 5 Li s + 73 0.394919 5 Li s 131 -0.395927 7 Li s + 124 0.186254 7 Li px 68 -0.181093 5 Li pz + 33 0.171653 2 H s 53 -0.168141 4 H s - Vector 10 Occ=0.000000D+00 E=-1.424513D-01 - MO Center= 1.5D+00, -1.3D+00, 1.5D+00, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.427320D-01 + MO Center= 1.6D+00, -1.3D+00, 1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.683839 6 Li s 102 0.483190 6 Li s - 94 0.258920 6 Li s 14 -0.250373 1 Li s - 6 -0.235034 1 Li s 33 -0.170459 2 H s - 53 -0.170498 4 H s + 98 0.681256 6 Li s 102 0.452193 6 Li s + 94 0.274692 6 Li s 6 -0.225016 1 Li s + 53 -0.175228 4 H s 33 -0.174174 2 H s + 14 -0.161827 1 Li s 99 0.139892 6 Li px + 101 0.136333 6 Li pz 43 -0.133613 3 H s - Vector 11 Occ=0.000000D+00 E=-1.307320D-01 - MO Center= -6.2D-01, -2.4D+00, -6.2D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.300276D-01 + MO Center= -6.9D-01, -2.3D+00, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932719 1 Li s 10 0.485788 1 Li s - 98 0.443863 6 Li s 33 -0.366370 2 H s - 53 -0.367202 4 H s 73 -0.313925 5 Li s - 131 -0.313426 7 Li s 6 0.239047 1 Li s - 102 -0.197935 6 Li s 12 -0.184568 1 Li py + 14 0.965340 1 Li s 10 0.489523 1 Li s + 98 0.410867 6 Li s 53 -0.361020 4 H s + 33 -0.359164 2 H s 73 -0.313704 5 Li s + 131 -0.314680 7 Li s 6 0.238116 1 Li s + 102 -0.234768 6 Li s 12 -0.191295 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.124070D-01 - MO Center= -2.7D-01, -7.2D-01, -2.7D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.125935D-01 + MO Center= -3.0D-01, -7.0D-01, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.006422 1 Li s 102 -0.508963 6 Li s - 100 -0.266561 6 Li py 70 0.244730 5 Li px - 130 0.245023 7 Li pz 73 -0.211047 5 Li s - 131 -0.205742 7 Li s 71 -0.194307 5 Li py - 129 -0.194793 7 Li py 98 -0.182098 6 Li s + 14 1.052769 1 Li s 102 -0.485873 6 Li s + 100 -0.257289 6 Li py 70 0.253689 5 Li px + 130 0.251710 7 Li pz 73 -0.240293 5 Li s + 131 -0.234976 7 Li s 71 -0.196359 5 Li py + 129 -0.194719 7 Li py 98 -0.173199 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.075566D-01 - MO Center= -1.4D-01, -2.3D-01, -1.4D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.074867D-01 + MO Center= -1.3D-01, -2.1D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.092452 5 Li s 131 -1.092286 7 Li s - 33 0.513821 2 H s 53 -0.512796 4 H s - 128 -0.353625 7 Li px 72 0.350965 5 Li pz - 17 0.336955 1 Li pz 15 -0.331024 1 Li px - 69 0.275240 5 Li s 127 -0.275097 7 Li s + 73 1.205140 5 Li s 131 -1.208836 7 Li s + 33 0.510150 2 H s 53 -0.510945 4 H s + 17 0.379877 1 Li pz 15 -0.372683 1 Li px + 72 0.348512 5 Li pz 128 -0.348530 7 Li px + 101 -0.273916 6 Li pz 69 0.269635 5 Li s - Vector 14 Occ=0.000000D+00 E=-9.979976D-02 - MO Center= 6.0D-01, -1.8D-01, 5.7D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.955885D-02 + MO Center= 6.5D-01, -2.1D-01, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.103210 6 Li s 14 -1.500327 1 Li s - 43 -0.968013 3 H s 150 0.888447 8 H s - 100 0.648736 6 Li py 10 0.373472 1 Li s - 104 0.359184 6 Li py 103 -0.340115 6 Li px - 105 -0.333315 6 Li pz 53 -0.306203 4 H s + 102 2.117597 6 Li s 14 -1.505036 1 Li s + 43 -0.976881 3 H s 150 0.893782 8 H s + 100 0.673356 6 Li py 104 0.344453 6 Li py + 103 -0.340749 6 Li px 10 0.337473 1 Li s + 105 -0.335130 6 Li pz 53 -0.279431 4 H s - Vector 15 Occ=0.000000D+00 E=-9.817937D-02 - MO Center= -2.8D-02, -1.1D+00, -1.3D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.802453D-02 + MO Center= -8.5D-02, -1.1D+00, -2.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.486457 2 H s 53 -0.481964 4 H s - 129 0.463185 7 Li py 71 -0.459241 5 Li py - 73 0.413934 5 Li s 131 -0.413150 7 Li s - 101 -0.358245 6 Li pz 99 0.354871 6 Li px - 130 -0.262553 7 Li pz 70 0.260711 5 Li px + 33 0.488712 2 H s 53 -0.477657 4 H s + 129 0.461623 7 Li py 71 -0.455264 5 Li py + 73 0.457305 5 Li s 131 -0.445753 7 Li s + 101 -0.356463 6 Li pz 99 0.354552 6 Li px + 130 -0.270617 7 Li pz 70 0.264288 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.864856D-02 - MO Center= -2.1D-01, -1.0D-01, -2.0D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.856534D-02 + MO Center= -2.3D-01, -2.0D-02, -2.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.420662 6 Li s 14 1.364121 1 Li s - 12 0.441665 1 Li py 71 -0.419859 5 Li py - 129 -0.421764 7 Li py 103 0.344105 6 Li px - 105 0.338496 6 Li pz 100 0.317749 6 Li py - 150 -0.303871 8 H s 72 -0.294796 5 Li pz + 102 -1.531585 6 Li s 14 1.400977 1 Li s + 12 0.479323 1 Li py 129 -0.403978 7 Li py + 71 -0.400790 5 Li py 103 0.364464 6 Li px + 105 0.358781 6 Li pz 72 -0.321358 5 Li pz + 128 -0.322137 7 Li px 98 0.314858 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.352103D-02 - MO Center= 4.8D-01, -1.0D+00, 4.3D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.355486D-02 + MO Center= 5.0D-01, -1.0D+00, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.170106 5 Li s 131 -1.137659 7 Li s - 53 -1.062782 4 H s 33 1.038304 2 H s - 99 0.817666 6 Li px 101 -0.811886 6 Li pz - 130 0.475815 7 Li pz 70 -0.451676 5 Li px - 134 0.420912 7 Li pz 76 0.417126 5 Li pz + 73 1.247728 5 Li s 131 -1.146182 7 Li s + 53 -1.063088 4 H s 33 1.049646 2 H s + 99 0.837066 6 Li px 101 -0.836386 6 Li pz + 130 0.477925 7 Li pz 70 -0.464851 5 Li px + 134 0.414151 7 Li pz 76 0.410987 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.317726D-02 - MO Center= 4.9D-01, 2.1D-01, 5.3D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.322611D-02 + MO Center= 4.6D-01, 7.5D-03, 5.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.091063 6 Li s 14 -3.547045 1 Li s - 150 1.664635 8 H s 43 -1.256692 3 H s - 69 -0.970993 5 Li s 127 -0.967025 7 Li s - 98 0.849820 6 Li s 16 -0.787431 1 Li py - 104 0.787523 6 Li py 128 -0.766162 7 Li px + 102 3.703055 6 Li s 14 -2.568539 1 Li s + 150 1.625239 8 H s 43 -1.239669 3 H s + 69 -1.005237 5 Li s 127 -0.997377 7 Li s + 10 0.822674 1 Li s 98 0.778593 6 Li s + 131 -0.777528 7 Li s 128 -0.762230 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.247610D-02 - MO Center= 2.3D-01, 2.0D+00, 2.3D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.206228D-02 + MO Center= 2.4D-01, 2.0D+00, 2.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.509825 1 Li s 73 -4.687025 5 Li s - 131 -4.677262 7 Li s 102 -1.292003 6 Li s - 10 1.121013 1 Li s 98 0.897490 6 Li s - 16 0.832713 1 Li py 76 -0.831336 5 Li pz - 132 -0.817908 7 Li px 134 0.816823 7 Li pz + 14 9.853460 1 Li s 73 -4.501062 5 Li s + 131 -4.480751 7 Li s 102 -1.970442 6 Li s + 10 1.090072 1 Li s 98 0.889418 6 Li s + 16 0.883052 1 Li py 134 0.811351 7 Li pz + 74 0.796909 5 Li px 76 -0.784210 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.583329D-02 - MO Center= 4.0D-01, -7.1D-01, 3.8D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.543566D-02 + MO Center= 4.2D-01, -5.6D-01, 3.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.438157 6 Li s 73 -3.343181 5 Li s - 131 -3.338033 7 Li s 14 -2.282909 1 Li s - 43 -1.693317 3 H s 150 1.351975 8 H s - 103 -1.340155 6 Li px 105 -1.330321 6 Li pz - 98 1.114857 6 Li s 10 -1.040711 1 Li s + 102 9.774994 6 Li s 73 -3.693833 5 Li s + 131 -3.680874 7 Li s 14 -1.973763 1 Li s + 43 -1.778689 3 H s 150 1.434713 8 H s + 103 -1.394742 6 Li px 105 -1.390807 6 Li pz + 98 1.037064 6 Li s 33 -0.899033 2 H s - Vector 21 Occ=0.000000D+00 E=-6.271284D-02 - MO Center= -9.1D-01, -2.8D+00, -9.2D-01, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.227898D-02 + MO Center= -9.0D-01, -2.9D+00, -9.1D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.749423 6 Li s 14 -1.950646 1 Li s - 10 1.589465 1 Li s 98 -0.935382 6 Li s - 73 -0.891433 5 Li s 15 -0.883345 1 Li px - 33 0.884996 2 H s 53 0.882438 4 H s - 17 -0.847743 1 Li pz 131 -0.836466 7 Li s + 102 -2.745902 6 Li s 14 2.550385 1 Li s + 10 -1.706527 1 Li s 15 0.980766 1 Li px + 17 0.939931 1 Li pz 33 -0.923039 2 H s + 53 -0.922935 4 H s 98 0.921417 6 Li s + 73 0.624233 5 Li s 100 0.610776 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.114702D-02 - MO Center= 5.8D-01, 2.2D-01, 6.0D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.113760D-02 + MO Center= 4.9D-01, 2.0D-01, 5.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.818395 7 Li s 73 2.713339 5 Li s - 103 -1.384579 6 Li px 105 1.385063 6 Li pz - 132 -1.172518 7 Li px 76 1.150614 5 Li pz - 101 1.035669 6 Li pz 99 -1.019047 6 Li px - 17 -0.930133 1 Li pz 15 0.897547 1 Li px + 131 -3.073081 7 Li s 73 2.923096 5 Li s + 103 -1.339836 6 Li px 105 1.333547 6 Li pz + 132 -1.211815 7 Li px 76 1.181605 5 Li pz + 101 1.019873 6 Li pz 99 -1.001124 6 Li px + 17 -0.839518 1 Li pz 15 0.802736 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.409876D-02 - MO Center= 2.2D+00, -5.0D-01, 2.2D+00, r^2= 3.9D+01 + Vector 23 Occ=0.000000D+00 E=-5.325977D-02 + MO Center= 2.2D+00, -4.5D-01, 2.2D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.983702 1 Li s 102 -8.939367 6 Li s - 73 -3.709820 5 Li s 131 -3.677244 7 Li s - 10 3.467046 1 Li s 103 2.197826 6 Li px - 105 2.160649 6 Li pz 98 -1.963909 6 Li s - 15 1.951244 1 Li px 17 1.923074 1 Li pz + 14 16.874947 1 Li s 102 -8.903707 6 Li s + 73 -3.670803 5 Li s 10 3.652462 1 Li s + 131 -3.633564 7 Li s 103 2.176831 6 Li px + 105 2.125675 6 Li pz 98 -2.023339 6 Li s + 15 1.827975 1 Li px 17 1.817478 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.262564D-02 - MO Center= -8.7D-01, 3.9D-01, -1.1D+00, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.242183D-02 + MO Center= -7.0D-01, 2.8D-01, -1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.451511 6 Li s 73 -3.012354 5 Li s - 131 -3.024587 7 Li s 98 2.189798 6 Li s - 43 -1.144244 3 H s 103 -1.085986 6 Li px - 105 -1.079037 6 Li pz 15 -1.060489 1 Li px - 134 1.035496 7 Li pz 17 -1.022166 1 Li pz + 102 6.764546 6 Li s 131 -2.743852 7 Li s + 73 -2.711896 5 Li s 98 2.399155 6 Li s + 43 -1.208745 3 H s 15 -1.189269 1 Li px + 105 -1.174256 6 Li pz 103 -1.167516 6 Li px + 17 -1.119934 1 Li pz 150 0.969041 8 H s - Vector 25 Occ=0.000000D+00 E=-5.213333D-02 - MO Center= -1.5D+00, 1.2D+00, -1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.167388D-02 + MO Center= -1.7D+00, 1.3D+00, -1.2D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.939279 7 Li px 76 0.906282 5 Li pz - 17 -0.766387 1 Li pz 128 -0.751584 7 Li px - 72 0.739678 5 Li pz 15 0.700579 1 Li px - 103 -0.643670 6 Li px 105 0.595869 6 Li pz - 127 -0.594841 7 Li s 53 -0.585339 4 H s + 132 0.822503 7 Li px 17 0.796861 1 Li pz + 128 0.762257 7 Li px 76 -0.749188 5 Li pz + 72 -0.733864 5 Li pz 15 -0.704448 1 Li px + 127 0.654719 7 Li s 53 0.630909 4 H s + 69 -0.617557 5 Li s 33 -0.588407 2 H s - Vector 26 Occ=0.000000D+00 E=-4.765413D-02 - MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-4.698657D-02 + MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.219792 1 Li s 102 -5.361553 6 Li s - 15 1.785406 1 Li px 17 1.718510 1 Li pz - 10 1.643631 1 Li s 73 -1.437497 5 Li s - 131 -1.369107 7 Li s 16 1.064219 1 Li py - 33 -0.914946 2 H s 53 -0.906948 4 H s + 14 7.234284 1 Li s 102 -6.405385 6 Li s + 10 2.075214 1 Li s 15 1.687224 1 Li px + 17 1.628752 1 Li pz 33 -0.907216 2 H s + 53 -0.905194 4 H s 11 0.898044 1 Li px + 13 0.880089 1 Li pz 16 0.767127 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.665702D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.630961D-02 + MO Center= -1.2D+00, -2.0D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.694829 7 Li s 73 3.673470 5 Li s - 17 2.391210 1 Li pz 15 -2.309671 1 Li px - 103 0.601335 6 Li px 105 -0.601208 6 Li pz - 76 0.490941 5 Li pz 132 -0.488481 7 Li px - 127 -0.400807 7 Li s 69 0.384928 5 Li s + 131 -4.329337 7 Li s 73 4.296469 5 Li s + 17 2.634656 1 Li pz 15 -2.564308 1 Li px + 103 0.588277 6 Li px 105 -0.591023 6 Li pz + 76 0.549011 5 Li pz 132 -0.546248 7 Li px + 127 -0.477875 7 Li s 69 0.462373 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.216049D-02 - MO Center= -8.3D-02, -1.1D+00, -1.1D-01, r^2= 6.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.087237D-02 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.820342 6 Li s 14 8.203900 1 Li s - 131 -8.224263 7 Li s 73 -8.145694 5 Li s - 16 3.168586 1 Li py 104 2.239264 6 Li py - 10 -1.899657 1 Li s 132 -1.360253 7 Li px - 76 -1.347663 5 Li pz 103 -1.331299 6 Li px + 14 8.367435 1 Li s 131 -7.189271 7 Li s + 73 -6.960914 5 Li s 102 6.388794 6 Li s + 16 3.051713 1 Li py 104 2.057535 6 Li py + 10 -1.901100 1 Li s 132 -1.152668 7 Li px + 103 -1.077336 6 Li px 76 -1.064932 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.145198D-02 - MO Center= 4.7D-01, -1.6D+00, 4.5D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.052205D-02 + MO Center= 4.5D-01, -1.5D+00, 4.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.845985 5 Li s 131 -1.685584 7 Li s - 76 1.130109 5 Li pz 132 -1.088842 7 Li px - 17 -0.997491 1 Li pz 75 0.970465 5 Li py - 15 0.965051 1 Li px 133 -0.961143 7 Li py - 105 0.954189 6 Li pz 103 -0.932378 6 Li px + 17 -1.371415 1 Li pz 15 1.332637 1 Li px + 75 1.146796 5 Li py 133 -1.076142 7 Li py + 76 1.047931 5 Li pz 73 0.978206 5 Li s + 132 -0.964201 7 Li px 105 0.943042 6 Li pz + 103 -0.866663 6 Li px 74 -0.651673 5 Li px - Vector 30 Occ=0.000000D+00 E=-3.944772D-02 - MO Center= -1.7D+00, -1.6D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.840197D-02 + MO Center= -1.8D+00, -1.6D+00, -1.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.408653 1 Li s 73 -9.111290 5 Li s - 131 -9.078774 7 Li s 102 8.209971 6 Li s - 16 3.234706 1 Li py 76 -2.153680 5 Li pz - 132 -2.143183 7 Li px 15 1.465254 1 Li px - 17 1.447041 1 Li pz 98 1.365034 6 Li s + 14 12.942837 1 Li s 73 -10.011392 5 Li s + 131 -10.055145 7 Li s 102 7.641495 6 Li s + 16 3.645506 1 Li py 76 -2.276754 5 Li pz + 132 -2.264597 7 Li px 17 1.617401 1 Li pz + 15 1.596234 1 Li px 103 -1.198403 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.355728D-02 - MO Center= -5.5D-02, -1.8D+00, -1.9D-01, r^2= 6.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.344618D-02 + MO Center= -1.3D-01, -1.8D+00, -1.3D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.261962 5 Li s 131 -27.917215 7 Li s - 15 -9.351942 1 Li px 17 9.339109 1 Li pz - 75 -4.504717 5 Li py 133 4.290860 7 Li py - 74 -4.241543 5 Li px 134 4.088733 7 Li pz - 69 3.641089 5 Li s 127 -3.601486 7 Li s + 73 28.023451 5 Li s 131 -27.997794 7 Li s + 17 9.363384 1 Li pz 15 -9.240423 1 Li px + 75 -4.246338 5 Li py 133 4.223294 7 Li py + 134 4.053279 7 Li pz 74 -3.999228 5 Li px + 69 3.844893 5 Li s 127 -3.838041 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.351531D-02 - MO Center= 4.4D-01, -9.8D-01, 5.7D-01, r^2= 8.1D+01 + Vector 32 Occ=0.000000D+00 E=-3.204168D-02 + MO Center= 5.8D-01, -1.0D+00, 5.8D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.231781 1 Li s 131 -22.806088 7 Li s - 73 -21.070343 5 Li s 102 10.447778 6 Li s - 132 -3.966223 7 Li px 76 -3.833017 5 Li pz - 134 3.592604 7 Li pz 74 3.256662 5 Li px - 133 3.164908 7 Li py 75 2.930334 5 Li py + 14 37.137913 1 Li s 73 -22.379934 5 Li s + 131 -22.364003 7 Li s 102 8.458247 6 Li s + 76 -4.024089 5 Li pz 132 -3.974999 7 Li px + 134 3.516171 7 Li pz 74 3.436992 5 Li px + 16 3.060801 1 Li py 75 3.004155 5 Li py - Vector 33 Occ=0.000000D+00 E=-2.831798D-02 - MO Center= -9.3D-01, -7.9D-01, -9.2D-01, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.781842D-02 + MO Center= -9.9D-01, -7.5D-01, -9.8D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.565358 1 Li s 102 -6.742207 6 Li s - 73 -5.166475 5 Li s 131 -5.170463 7 Li s - 16 4.164009 1 Li py 74 2.921696 5 Li px - 104 -2.873544 6 Li py 134 2.886234 7 Li pz - 132 1.603017 7 Li px 98 1.588389 6 Li s + 14 19.445236 1 Li s 102 -7.910815 6 Li s + 131 -5.522113 7 Li s 73 -5.490324 5 Li s + 16 4.170702 1 Li py 74 2.945495 5 Li px + 134 2.905632 7 Li pz 104 -2.796204 6 Li py + 98 1.524993 6 Li s 132 1.506509 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.648870D-02 - MO Center= 5.8D-01, -7.2D-01, 5.7D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.559018D-02 + MO Center= 4.6D-01, -7.0D-01, 4.8D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.144655 6 Li pz 103 4.012551 6 Li px - 74 -3.514121 5 Li px 134 3.499598 7 Li pz - 15 -3.225536 1 Li px 17 3.207038 1 Li pz - 73 3.058933 5 Li s 131 -3.004228 7 Li s - 101 1.194263 6 Li pz 99 -1.172098 6 Li px + 105 -4.254833 6 Li pz 103 4.152853 6 Li px + 74 -3.199478 5 Li px 134 3.203662 7 Li pz + 15 -2.787034 1 Li px 17 2.792901 1 Li pz + 131 -1.264398 7 Li s 73 1.250662 5 Li s + 132 1.175797 7 Li px 76 -1.107656 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.477018D-02 - MO Center= 1.4D+00, -1.7D+00, 1.4D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.335108D-02 + MO Center= 1.6D+00, -1.6D+00, 1.5D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.053830 1 Li s 102 -44.810836 6 Li s - 103 8.348266 6 Li px 105 8.158638 6 Li pz - 15 7.671665 1 Li px 17 7.604922 1 Li pz - 10 -3.571151 1 Li s 73 -3.112001 5 Li s - 131 -3.031440 7 Li s 98 1.892303 6 Li s + 14 51.081828 1 Li s 102 -46.745266 6 Li s + 103 8.723168 6 Li px 105 8.512938 6 Li pz + 15 7.882368 1 Li px 17 7.756402 1 Li pz + 10 -3.020614 1 Li s 73 -2.306209 5 Li s + 131 -1.959629 7 Li s 98 1.946539 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.320073D-02 - MO Center= -1.4D+00, 9.6D-01, -1.4D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.208261D-02 + MO Center= -1.4D+00, 8.9D-01, -1.4D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.918774 5 Li s 131 -16.799316 7 Li s - 76 5.117154 5 Li pz 132 -5.070393 7 Li px - 105 3.134044 6 Li pz 103 -2.984556 6 Li px - 33 -2.423330 2 H s 53 2.391739 4 H s - 75 -2.208806 5 Li py 133 2.171348 7 Li py + 73 17.303347 5 Li s 131 -17.227868 7 Li s + 76 5.110568 5 Li pz 132 -5.061813 7 Li px + 105 2.846713 6 Li pz 103 -2.601225 6 Li px + 33 -2.448025 2 H s 53 2.392898 4 H s + 134 2.272168 7 Li pz 74 -2.186299 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.075056D-02 - MO Center= -1.1D+00, -3.5D-01, -1.1D+00, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.963554D-02 + MO Center= -9.0D-01, -2.9D-01, -9.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.730350 1 Li s 102 -13.617517 6 Li s - 10 5.362849 1 Li s 69 -4.289284 5 Li s - 127 -4.301471 7 Li s 15 4.185146 1 Li px - 17 4.087974 1 Li pz 73 -2.947818 5 Li s - 131 -2.889748 7 Li s 12 2.656779 1 Li py + 14 20.170231 1 Li s 102 -12.623356 6 Li s + 10 6.373426 1 Li s 69 -4.439586 5 Li s + 127 -4.394944 7 Li s 17 4.012555 1 Li pz + 15 3.980795 1 Li px 131 -3.750856 7 Li s + 73 -3.564555 5 Li s 12 2.810974 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.909897D-02 - MO Center= -2.9D-01, 8.3D-01, -3.1D-01, r^2= 6.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.806703D-02 + MO Center= -3.3D-01, 9.7D-01, -3.0D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.367109 7 Li s 73 20.258583 5 Li s - 17 8.979486 1 Li pz 15 -8.791846 1 Li px - 69 -4.621630 5 Li s 127 4.592390 7 Li s - 134 3.950381 7 Li pz 74 -3.892476 5 Li px - 75 -3.877787 5 Li py 133 3.851745 7 Li py + 131 -22.572764 7 Li s 73 22.304027 5 Li s + 17 9.824367 1 Li pz 15 -9.627334 1 Li px + 127 4.466917 7 Li s 69 -4.422532 5 Li s + 75 -4.199291 5 Li py 134 4.217980 7 Li pz + 133 4.184120 7 Li py 74 -4.106070 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.804018D-02 - MO Center= -3.8D-01, -1.2D-01, -3.7D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.715096D-02 + MO Center= -7.1D-01, 1.4D-02, -6.9D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.157453 1 Li s 73 -14.037666 5 Li s - 131 -14.005651 7 Li s 98 -5.457461 6 Li s - 33 4.250638 2 H s 53 4.241949 4 H s - 16 4.205194 1 Li py 102 3.275366 6 Li s - 15 2.670498 1 Li px 134 2.680141 7 Li pz + 14 28.316208 1 Li s 73 -13.480596 5 Li s + 131 -13.269283 7 Li s 98 -5.162310 6 Li s + 33 4.198504 2 H s 53 4.191660 4 H s + 16 4.126359 1 Li py 15 3.237824 1 Li px + 17 3.020658 1 Li pz 74 2.556693 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.472028D-02 - MO Center= 4.3D-01, -8.4D-01, 4.1D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.410060D-02 + MO Center= 4.3D-01, -8.8D-01, 4.1D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.435443 1 Li s 102 -28.786049 6 Li s - 131 -9.624158 7 Li s 73 -9.572899 5 Li s - 10 8.397826 1 Li s 98 -6.710735 6 Li s - 16 4.737884 1 Li py 15 4.425342 1 Li px - 17 4.378280 1 Li pz 103 4.373167 6 Li px + 14 46.676705 1 Li s 102 -26.094256 6 Li s + 73 -10.599246 5 Li s 131 -10.538352 7 Li s + 10 7.968034 1 Li s 98 -6.735861 6 Li s + 16 5.290509 1 Li py 103 3.903022 6 Li px + 105 3.841912 6 Li pz 15 3.743026 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.011854D-02 - MO Center= -7.5D-01, 3.2D-01, -7.4D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.047927D-02 + MO Center= -8.2D-01, 3.3D-01, -8.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.129381 6 Li s 73 -9.912638 5 Li s - 131 -9.809570 7 Li s 14 -9.288473 1 Li s - 98 4.716955 6 Li s 103 -4.232417 6 Li px - 105 -4.175273 6 Li pz 43 3.112964 3 H s - 15 -3.007528 1 Li px 17 -2.975213 1 Li pz + 102 29.376980 6 Li s 73 -10.903165 5 Li s + 131 -10.820084 7 Li s 14 -8.456212 1 Li s + 98 4.780008 6 Li s 103 -4.493408 6 Li px + 105 -4.437098 6 Li pz 43 3.249519 3 H s + 10 -3.103782 1 Li s 15 -2.993271 1 Li px - Vector 42 Occ=0.000000D+00 E= 1.016917D-03 - MO Center= -4.4D-01, -2.7D-01, -4.4D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 1.413634D-03 + MO Center= -3.9D-01, -4.0D-01, -4.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.740736 1 Li s 73 -11.238660 5 Li s - 131 -11.102012 7 Li s 10 6.993290 1 Li s - 69 -4.640134 5 Li s 127 -4.645483 7 Li s - 16 3.545306 1 Li py 98 -2.773768 6 Li s - 11 2.212517 1 Li px 13 2.198447 1 Li pz + 14 22.019649 1 Li s 73 -10.933287 5 Li s + 131 -10.648521 7 Li s 10 7.142095 1 Li s + 69 -4.562718 5 Li s 127 -4.572132 7 Li s + 16 3.571538 1 Li py 98 -2.859691 6 Li s + 11 2.179899 1 Li px 13 2.176817 1 Li pz - Vector 43 Occ=0.000000D+00 E= 3.005114D-03 - MO Center= -6.5D-01, -1.9D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.533138D-03 + MO Center= -6.0D-01, -2.0D+00, -6.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.298656 7 Li s 73 13.100315 5 Li s - 17 5.824049 1 Li pz 15 -5.690532 1 Li px - 134 1.773847 7 Li pz 53 1.758718 4 H s - 33 -1.738597 2 H s 74 -1.711799 5 Li px - 75 -1.613862 5 Li py 133 1.616957 7 Li py + 131 -14.246585 7 Li s 73 13.757335 5 Li s + 17 6.310107 1 Li pz 15 -6.117680 1 Li px + 134 1.869658 7 Li pz 53 1.795481 4 H s + 74 -1.750122 5 Li px 133 1.751219 7 Li py + 33 -1.734659 2 H s 75 -1.731159 5 Li py - Vector 44 Occ=0.000000D+00 E= 5.152078D-03 - MO Center= -6.2D-01, 7.9D-01, -6.0D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.636034D-03 + MO Center= -6.0D-01, 7.9D-01, -5.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.333910 1 Li s 102 -8.624662 6 Li s - 73 -4.903367 5 Li s 131 -4.868621 7 Li s - 10 4.155738 1 Li s 69 -3.924288 5 Li s - 127 -3.921640 7 Li s 98 -3.561794 6 Li s - 15 2.974127 1 Li px 17 2.911979 1 Li pz + 14 20.523404 1 Li s 102 -8.159194 6 Li s + 131 -5.197511 7 Li s 73 -5.104714 5 Li s + 10 4.995960 1 Li s 69 -4.368047 5 Li s + 127 -4.348073 7 Li s 98 -3.945440 6 Li s + 15 2.826217 1 Li px 17 2.765213 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.570728D-03 - MO Center= -5.7D-01, -1.3D+00, -5.6D-01, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.107396D-03 + MO Center= -6.2D-01, -1.3D+00, -6.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.667288 5 Li s 131 -12.607675 7 Li s - 33 -4.906967 2 H s 53 4.890167 4 H s - 17 3.563685 1 Li pz 15 -3.489666 1 Li px - 75 -2.232158 5 Li py 133 2.219302 7 Li py - 134 1.450749 7 Li pz 74 -1.427821 5 Li px + 73 12.881150 5 Li s 131 -12.864416 7 Li s + 33 -4.742087 2 H s 53 4.717058 4 H s + 17 3.741909 1 Li pz 15 -3.647802 1 Li px + 75 -2.262644 5 Li py 133 2.257086 7 Li py + 134 1.450114 7 Li pz 74 -1.422101 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.351254D-03 - MO Center= 9.1D-03, -7.6D-02, -4.9D-03, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.784436D-03 + MO Center= -5.6D-03, -1.2D-01, -1.6D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.377117 1 Li s 73 -12.861718 5 Li s - 131 -12.513581 7 Li s 10 -4.182191 1 Li s - 76 -2.903516 5 Li pz 132 -2.827869 7 Li px - 69 2.517252 5 Li s 127 2.480264 7 Li s - 15 2.353087 1 Li px 17 2.242270 1 Li pz + 14 27.841973 1 Li s 73 -13.729798 5 Li s + 131 -13.256427 7 Li s 10 -3.486904 1 Li s + 76 -3.083336 5 Li pz 132 -2.992374 7 Li px + 15 2.671483 1 Li px 17 2.516521 1 Li pz + 69 2.159731 5 Li s 75 2.149900 5 Li py - Vector 47 Occ=0.000000D+00 E= 1.320960D-02 - MO Center= -5.0D-01, 1.1D-01, -5.0D-01, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.370464D-02 + MO Center= -5.0D-01, 3.5D-02, -5.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.256534 7 Li s 73 10.974390 5 Li s - 33 -2.638694 2 H s 53 2.647727 4 H s - 127 2.403200 7 Li s 69 -2.353927 5 Li s - 132 -2.234256 7 Li px 76 2.196879 5 Li pz - 134 2.169889 7 Li pz 74 -2.104321 5 Li px + 131 -10.561415 7 Li s 73 10.128638 5 Li s + 53 2.661238 4 H s 33 -2.623534 2 H s + 127 2.241512 7 Li s 69 -2.201104 5 Li s + 132 -2.188013 7 Li px 76 2.120230 5 Li pz + 134 2.043453 7 Li pz 74 -1.965174 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.821845D-02 - MO Center= 5.0D-01, -1.3D+00, 5.0D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.865306D-02 + MO Center= 4.7D-01, -1.3D+00, 4.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.788878 6 Li s 131 -10.877405 7 Li s - 73 -10.809481 5 Li s 98 -8.900756 6 Li s - 103 -3.132407 6 Li px 105 -3.063629 6 Li pz - 33 2.804363 2 H s 53 2.784772 4 H s - 76 -2.750697 5 Li pz 132 -2.756522 7 Li px + 102 20.728797 6 Li s 131 -10.591310 7 Li s + 73 -10.421634 5 Li s 98 -8.993897 6 Li s + 103 -3.068745 6 Li px 105 -3.004421 6 Li pz + 33 2.776454 2 H s 53 2.740936 4 H s + 76 -2.673054 5 Li pz 132 -2.685432 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.304717D-02 - MO Center= -8.5D-01, -1.1D+00, -8.4D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.334926D-02 + MO Center= -8.5D-01, -1.1D+00, -8.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.103254 6 Li s 73 -7.906351 5 Li s - 131 -7.908192 7 Li s 98 -7.781748 6 Li s - 10 4.483803 1 Li s 103 -2.768632 6 Li px - 105 -2.718732 6 Li pz 11 2.076848 1 Li px - 33 2.078190 2 H s 15 -2.062509 1 Li px + 102 16.128193 6 Li s 98 -7.312740 6 Li s + 73 -6.873752 5 Li s 131 -6.540920 7 Li s + 10 4.458747 1 Li s 103 -2.933971 6 Li px + 105 -2.896327 6 Li pz 14 -2.847937 1 Li s + 17 -2.590960 1 Li pz 15 -2.517076 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.683931D-02 - MO Center= -5.1D-01, -5.4D-01, -5.0D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.651738D-02 + MO Center= -6.1D-01, -4.7D-01, -5.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.261550 5 Li s 131 -28.311222 7 Li s - 17 8.124487 1 Li pz 15 -7.990884 1 Li px - 134 4.313550 7 Li pz 74 -4.231358 5 Li px - 75 -3.905090 5 Li py 133 3.875864 7 Li py - 76 3.484098 5 Li pz 132 -3.443583 7 Li px + 73 28.589312 5 Li s 131 -28.705105 7 Li s + 17 8.404948 1 Li pz 15 -8.319598 1 Li px + 134 4.327207 7 Li pz 74 -4.229443 5 Li px + 75 -3.892321 5 Li py 133 3.881692 7 Li py + 76 3.589566 5 Li pz 132 -3.549779 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.978389D-02 - MO Center= 1.4D-01, -5.4D-01, 1.5D-01, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 2.932179D-02 + MO Center= 1.2D-01, -5.4D-01, 1.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.612852 7 Li s 73 8.557186 5 Li s - 105 3.000650 6 Li pz 69 -2.955758 5 Li s - 103 -2.925734 6 Li px 127 2.928830 7 Li s - 132 -2.343369 7 Li px 76 2.327006 5 Li pz - 101 -1.904448 6 Li pz 99 1.866137 6 Li px + 73 9.735793 5 Li s 131 -9.725064 7 Li s + 105 3.061137 6 Li pz 69 -3.012297 5 Li s + 103 -2.994992 6 Li px 127 2.988537 7 Li s + 76 2.491342 5 Li pz 132 -2.499937 7 Li px + 101 -1.883980 6 Li pz 99 1.832542 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.157447D-02 - MO Center= -1.6D-01, -1.4D+00, -1.6D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.157948D-02 + MO Center= -1.5D-01, -1.4D+00, -1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.751260 1 Li s 102 -16.507232 6 Li s - 73 -10.845444 5 Li s 131 -10.693143 7 Li s - 33 4.561930 2 H s 53 4.541385 4 H s - 15 4.060753 1 Li px 17 3.989473 1 Li pz - 103 2.927194 6 Li px 105 2.854698 6 Li pz + 14 38.763121 1 Li s 102 -16.840893 6 Li s + 73 -10.674016 5 Li s 131 -10.605764 7 Li s + 33 4.737927 2 H s 53 4.708646 4 H s + 15 3.818248 1 Li px 17 3.766598 1 Li pz + 103 2.931060 6 Li px 105 2.875757 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.617977D-02 - MO Center= 1.5D-01, -4.7D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.589209D-02 + MO Center= 1.6D-01, -4.8D-01, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.187648 6 Li s 69 -4.430091 5 Li s - 127 -4.429231 7 Li s 100 2.709408 6 Li py - 43 2.227277 3 H s 72 -2.233201 5 Li pz - 128 -2.215561 7 Li px 14 -2.174915 1 Li s - 94 -1.434687 6 Li s 150 -1.436380 8 H s + 98 6.741613 6 Li s 69 -4.270820 5 Li s + 127 -4.280969 7 Li s 100 2.710516 6 Li py + 43 2.331100 3 H s 72 -2.155691 5 Li pz + 128 -2.147155 7 Li px 14 -1.761926 1 Li s + 99 -1.633394 6 Li px 150 -1.620530 8 H s - Vector 54 Occ=0.000000D+00 E= 4.652629D-02 - MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.693257D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.208636 1 Li s 10 -14.413267 1 Li s - 73 -13.083579 5 Li s 131 -13.049157 7 Li s - 102 -7.703666 6 Li s 98 5.038037 6 Li s - 16 3.940616 1 Li py 69 3.598602 5 Li s - 127 3.607433 7 Li s 15 3.423990 1 Li px + 14 38.431719 1 Li s 10 -14.748667 1 Li s + 73 -14.192489 5 Li s 131 -14.151872 7 Li s + 102 -8.652021 6 Li s 98 4.814345 6 Li s + 16 4.292830 1 Li py 69 3.703761 5 Li s + 127 3.706627 7 Li s 15 3.559452 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.887947D-02 - MO Center= -9.4D-01, -7.2D-01, -9.2D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.979843D-02 + MO Center= -8.7D-01, -7.5D-01, -8.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.461694 6 Li s 14 -4.837551 1 Li s - 98 -3.965524 6 Li s 127 3.287041 7 Li s - 69 3.235508 5 Li s 12 -2.806102 1 Li py - 10 -2.628650 1 Li s 131 -2.349195 7 Li s - 73 -2.273135 5 Li s 15 -2.036937 1 Li px + 102 10.023544 6 Li s 14 -4.426623 1 Li s + 98 -4.161342 6 Li s 127 3.088405 7 Li s + 69 3.017787 5 Li s 131 -2.842433 7 Li s + 12 -2.809638 1 Li py 73 -2.704767 5 Li s + 10 -2.680596 1 Li s 15 -2.094569 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.764965D-02 - MO Center= 2.7D-01, -3.8D-01, 2.5D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.707735D-02 + MO Center= 2.1D-01, -2.8D-01, 1.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.166758 5 Li s 131 -9.134866 7 Li s - 33 -4.836194 2 H s 53 4.833652 4 H s - 69 -4.419791 5 Li s 127 4.375196 7 Li s - 17 2.312988 1 Li pz 15 -2.234547 1 Li px - 134 1.908021 7 Li pz 74 -1.879388 5 Li px + 73 9.889379 5 Li s 131 -9.905099 7 Li s + 33 -4.739297 2 H s 69 -4.749215 5 Li s + 53 4.678833 4 H s 127 4.692781 7 Li s + 17 2.710021 1 Li pz 15 -2.587399 1 Li px + 134 1.999360 7 Li pz 74 -1.964585 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.013251D-02 - MO Center= -3.4D-01, -2.8D-01, -3.4D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.125022D-02 + MO Center= -3.0D-01, -2.4D-02, -3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.723748 2 H s 53 7.707081 4 H s - 10 -4.555745 1 Li s 102 -3.701440 6 Li s - 98 -3.319029 6 Li s 43 -2.657873 3 H s - 150 2.577396 8 H s 14 2.075488 1 Li s - 11 -1.368432 1 Li px 13 -1.367517 1 Li pz + 33 7.529757 2 H s 53 7.552934 4 H s + 102 -5.950777 6 Li s 10 -4.272316 1 Li s + 14 3.855242 1 Li s 98 -3.517809 6 Li s + 43 -3.117889 3 H s 150 3.044892 8 H s + 42 1.569280 3 H s 149 -1.337704 8 H s - Vector 58 Occ=0.000000D+00 E= 7.096189D-02 - MO Center= 1.4D-01, 1.6D+00, 1.4D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.224451D-02 + MO Center= 1.0D-01, 1.4D+00, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.969084 6 Li s 14 24.141476 1 Li s - 43 -4.817965 3 H s 150 4.631877 8 H s - 103 3.944036 6 Li px 105 3.884652 6 Li pz - 15 2.994743 1 Li px 17 2.984003 1 Li pz - 10 2.777094 1 Li s 53 -2.465258 4 H s + 102 -24.199854 6 Li s 14 23.171149 1 Li s + 43 -4.714817 3 H s 150 4.533160 8 H s + 103 3.852642 6 Li px 105 3.788014 6 Li pz + 10 3.081725 1 Li s 53 -3.010502 4 H s + 33 -2.932082 2 H s 15 2.764779 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.290623D-02 - MO Center= -7.2D-01, -1.2D+00, -7.2D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.455930D-02 + MO Center= -6.8D-01, -1.3D+00, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.368905 5 Li s 127 -4.369380 7 Li s - 13 3.370974 1 Li pz 11 -3.304757 1 Li px - 73 -3.100985 5 Li s 131 3.085027 7 Li s - 15 2.261633 1 Li px 17 -2.269559 1 Li pz - 130 1.781555 7 Li pz 70 -1.771723 5 Li px + 69 4.133550 5 Li s 127 -4.103178 7 Li s + 13 3.444190 1 Li pz 11 -3.340181 1 Li px + 73 -2.867650 5 Li s 131 2.880029 7 Li s + 15 2.242181 1 Li px 17 -2.244708 1 Li pz + 130 1.714600 7 Li pz 70 -1.683263 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.766058D-02 - MO Center= 2.4D-01, -7.9D-01, 2.3D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.772953D-02 + MO Center= 2.0D-01, -7.8D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.957053 1 Li s 98 -7.079846 6 Li s - 10 5.234248 1 Li s 73 -4.260848 5 Li s - 131 -4.265119 7 Li s 33 4.096713 2 H s - 53 4.083011 4 H s 69 -3.422694 5 Li s - 127 -3.420779 7 Li s 99 2.103669 6 Li px + 14 10.811028 1 Li s 98 -6.945956 6 Li s + 10 5.690737 1 Li s 73 -4.687136 5 Li s + 131 -4.649961 7 Li s 33 3.694688 2 H s + 53 3.659676 4 H s 127 -3.528498 7 Li s + 69 -3.494985 5 Li s 99 2.059674 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.186155D-01 - MO Center= -2.4D-01, -4.9D-01, -2.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.201951D-01 + MO Center= -2.2D-01, -5.1D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.016755 6 Li s 14 -1.913078 1 Li s - 73 1.774112 5 Li s 131 1.780474 7 Li s - 10 -1.753799 1 Li s 102 -1.569358 6 Li s - 94 -0.879563 6 Li s 99 -0.793721 6 Li px - 143 -0.787506 7 Li dxz 85 -0.781158 5 Li dxz + 98 2.083851 6 Li s 10 -1.820903 1 Li s + 14 -1.584529 1 Li s 73 1.575566 5 Li s + 131 1.564942 7 Li s 102 -1.478295 6 Li s + 94 -0.820315 6 Li s 99 -0.818494 6 Li px + 101 -0.798641 6 Li pz 85 -0.774977 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.210997D-01 - MO Center= -5.2D-01, -1.7D-01, -5.1D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.215669D-01 + MO Center= -5.8D-01, -1.6D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.164281 4 H s 33 1.151240 2 H s - 32 -0.794790 2 H s 52 0.795599 4 H s - 83 0.564616 5 Li dxx 146 -0.556561 7 Li dzz - 13 -0.507553 1 Li pz 11 0.498587 1 Li px - 142 0.471601 7 Li dxy 87 -0.460179 5 Li dyz + 33 1.163906 2 H s 53 -1.160311 4 H s + 52 0.793977 4 H s 32 -0.758534 2 H s + 146 -0.575176 7 Li dzz 83 0.569043 5 Li dxx + 13 -0.530349 1 Li pz 11 0.476655 1 Li px + 87 -0.463064 5 Li dyz 142 0.464638 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.295095D-01 - MO Center= -4.2D-01, -5.7D-01, -4.3D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.304619D-01 + MO Center= -4.4D-01, -5.8D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.293801 1 Li s 98 -4.152682 6 Li s - 69 -2.848707 5 Li s 127 -2.849216 7 Li s - 14 2.192997 1 Li s 33 2.082127 2 H s - 53 2.050604 4 H s 12 1.323239 1 Li py - 99 1.263159 6 Li px 11 1.249087 1 Li px + 10 6.375454 1 Li s 98 -4.126289 6 Li s + 69 -2.842699 5 Li s 127 -2.847833 7 Li s + 14 2.513895 1 Li s 33 2.004451 2 H s + 53 1.901194 4 H s 12 1.364262 1 Li py + 99 1.265245 6 Li px 11 1.229670 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.326802D-01 - MO Center= -2.1D-03, -7.6D-01, -2.7D-03, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.314661D-01 + MO Center= -2.6D-02, -7.4D-01, -1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.651556 2 H s 53 -3.648692 4 H s - 13 -1.037534 1 Li pz 11 1.015708 1 Li px - 32 -0.642772 2 H s 52 0.644550 4 H s - 144 -0.567730 7 Li dyy 86 0.562148 5 Li dyy - 116 0.540066 6 Li dyz 97 -0.531417 6 Li pz + 53 -3.660596 4 H s 33 3.623320 2 H s + 13 -1.120336 1 Li pz 11 1.085595 1 Li px + 32 -0.732826 2 H s 52 0.735214 4 H s + 144 -0.564649 7 Li dyy 86 0.554096 5 Li dyy + 116 0.532067 6 Li dyz 113 -0.521721 6 Li dxy - Vector 65 Occ=0.000000D+00 E= 1.629240D-01 - MO Center= -3.6D-01, -2.9D-01, -5.8D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.627856D-01 + MO Center= -2.3D-01, -4.2D-01, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.955490 7 Li s 53 2.879792 4 H s - 73 1.949985 5 Li s 33 -1.649183 2 H s - 10 1.128195 1 Li s 15 -0.972700 1 Li px - 17 0.941130 1 Li pz 143 0.879294 7 Li dxz - 85 -0.805057 5 Li dxz 86 -0.798652 5 Li dyy + 131 3.166518 7 Li s 53 -2.941502 4 H s + 10 -2.736609 1 Li s 102 -1.420545 6 Li s + 69 1.264177 5 Li s 98 1.259373 6 Li s + 14 -0.969147 1 Li s 127 0.937146 7 Li s + 12 -0.910836 1 Li py 73 -0.893613 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.630569D-01 - MO Center= -3.2D-01, -6.5D-01, -9.9D-02, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.628858D-01 + MO Center= -5.1D-01, -5.0D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.711863 1 Li s 33 2.737923 2 H s - 73 -2.427452 5 Li s 102 2.389351 6 Li s - 98 -1.709137 6 Li s 127 -1.660933 7 Li s - 69 -1.511134 5 Li s 53 1.360631 4 H s - 12 1.269119 1 Li py 14 1.137498 1 Li s + 10 3.338209 1 Li s 73 -3.040142 5 Li s + 33 2.912526 2 H s 102 1.743741 6 Li s + 98 -1.528036 6 Li s 127 -1.466873 7 Li s + 69 -1.213580 5 Li s 14 1.174426 1 Li s + 12 1.109593 1 Li py 84 0.839712 5 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.697457D-01 - MO Center= -5.2D-02, -7.0D-01, -4.8D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.691003D-01 + MO Center= -4.7D-02, -6.9D-01, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.912485 2 H s 53 -0.906074 4 H s - 84 -0.776534 5 Li dxy 32 0.767238 2 H s - 52 -0.767877 4 H s 142 0.762917 7 Li dxy - 145 0.766020 7 Li dyz 87 -0.752100 5 Li dyz - 116 -0.740745 6 Li dyz 113 0.729812 6 Li dxy + 142 0.785612 7 Li dxy 87 -0.776211 5 Li dyz + 84 -0.772032 5 Li dxy 145 0.773128 7 Li dyz + 116 -0.764107 6 Li dyz 52 -0.754085 4 H s + 32 0.748566 2 H s 33 0.746058 2 H s + 113 0.749067 6 Li dxy 53 -0.725037 4 H s - Vector 68 Occ=0.000000D+00 E= 2.004251D-01 - MO Center= -1.3D-01, -5.5D-01, -1.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.008335D-01 + MO Center= -1.2D-01, -5.3D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.359387 1 Li s 14 1.366681 1 Li s - 73 -1.278169 5 Li s 131 -1.282324 7 Li s - 98 -1.161494 6 Li s 102 1.017599 6 Li s - 87 -0.950929 5 Li dyz 142 -0.952328 7 Li dxy - 11 0.722731 1 Li px 13 0.713012 1 Li pz + 10 2.547987 1 Li s 102 1.547893 6 Li s + 131 -1.384845 7 Li s 73 -1.366300 5 Li s + 98 -1.250667 6 Li s 14 1.035817 1 Li s + 87 -1.017843 5 Li dyz 142 -1.013125 7 Li dxy + 11 0.728347 1 Li px 13 0.719861 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.057906D-01 - MO Center= -3.5D-01, -9.2D-01, -3.6D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.066964D-01 + MO Center= -3.9D-01, -9.3D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.603687 2 H s 53 -2.585723 4 H s - 73 -1.271114 5 Li s 131 1.255717 7 Li s - 9 -1.064403 1 Li pz 84 -1.053377 5 Li dxy - 145 1.055786 7 Li dyz 7 1.044796 1 Li px - 17 -0.909160 1 Li pz 15 0.895947 1 Li px + 33 2.613618 2 H s 53 -2.462721 4 H s + 73 -1.419922 5 Li s 131 1.304796 7 Li s + 9 -1.150434 1 Li pz 7 1.125208 1 Li px + 84 -1.088020 5 Li dxy 145 1.080382 7 Li dyz + 17 -0.979809 1 Li pz 15 0.961231 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.097325D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.087375D-01 + MO Center= 1.1D-01, -1.2D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.427346 1 Li s 53 2.745203 4 H s - 33 2.725896 2 H s 14 2.573111 1 Li s - 69 -2.429073 5 Li s 127 -2.434665 7 Li s - 98 -1.884464 6 Li s 73 -1.628743 5 Li s - 131 -1.636560 7 Li s 114 1.455123 6 Li dxz + 10 3.242806 1 Li s 14 2.889290 1 Li s + 53 2.767843 4 H s 33 2.575468 2 H s + 127 -2.408335 7 Li s 69 -2.355690 5 Li s + 98 -1.849524 6 Li s 131 -1.704302 7 Li s + 73 -1.591428 5 Li s 114 1.481754 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.235264D-01 - MO Center= -4.0D-02, -1.0D+00, -4.5D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.234698D-01 + MO Center= -2.2D-02, -1.0D+00, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.406302 6 Li s 102 -3.526865 6 Li s - 10 2.391167 1 Li s 69 -2.308713 5 Li s - 127 -2.308464 7 Li s 73 1.588946 5 Li s - 131 1.592020 7 Li s 33 -1.147883 2 H s - 53 -1.146041 4 H s 72 -1.045617 5 Li pz + 98 4.520760 6 Li s 102 -3.161244 6 Li s + 10 2.629002 1 Li s 69 -2.403111 5 Li s + 127 -2.406849 7 Li s 131 1.410152 7 Li s + 73 1.399117 5 Li s 53 -1.220788 4 H s + 33 -1.213020 2 H s 99 -1.126571 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.386403D-01 - MO Center= -8.7D-01, -1.4D+00, -8.7D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.420675D-01 + MO Center= -7.8D-01, -1.4D+00, -7.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.844291 2 H s 52 -1.847823 4 H s - 33 1.760869 2 H s 53 -1.765175 4 H s - 131 1.397775 7 Li s 73 -1.386204 5 Li s - 24 1.349930 1 Li dxx 29 -1.343386 1 Li dzz - 127 -0.981698 7 Li s 69 0.955863 5 Li s + 32 1.870230 2 H s 52 -1.815864 4 H s + 33 1.591633 2 H s 53 -1.446606 4 H s + 73 -1.396167 5 Li s 24 1.377877 1 Li dxx + 29 -1.379620 1 Li dzz 131 1.345492 7 Li s + 127 -1.065045 7 Li s 69 1.052850 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.424261D-01 - MO Center= -1.1D-02, -1.1D+00, -1.9D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.433944D-01 + MO Center= -7.5D-02, -1.2D+00, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.690076 1 Li s 98 -5.553602 6 Li s - 33 4.243784 2 H s 53 4.222259 4 H s - 102 -2.148401 6 Li s 131 -2.066808 7 Li s - 73 -2.056503 5 Li s 6 -1.527306 1 Li s - 32 1.468935 2 H s 52 1.461945 4 H s + 14 6.962429 1 Li s 98 -5.218452 6 Li s + 53 3.963804 4 H s 33 3.918894 2 H s + 102 -2.709676 6 Li s 131 -1.982136 7 Li s + 73 -1.897981 5 Li s 6 -1.633567 1 Li s + 52 1.371486 4 H s 114 1.373111 6 Li dxz - Vector 74 Occ=0.000000D+00 E= 2.575867D-01 - MO Center= 1.8D-01, -7.5D-01, 1.9D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.562275D-01 + MO Center= 9.1D-02, -7.1D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.645822 5 Li s 127 -2.658371 7 Li s - 73 -1.889208 5 Li s 131 1.880243 7 Li s - 33 1.859073 2 H s 53 -1.825355 4 H s - 87 -1.182939 5 Li dyz 142 1.185355 7 Li dxy - 116 1.091111 6 Li dyz 113 -1.079422 6 Li dxy + 127 -2.499415 7 Li s 69 2.486558 5 Li s + 73 -1.725662 5 Li s 33 1.711060 2 H s + 131 1.709092 7 Li s 53 -1.660676 4 H s + 87 -1.088861 5 Li dyz 142 1.092722 7 Li dxy + 116 1.062945 6 Li dyz 113 -1.048364 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.760037D-01 - MO Center= -3.3D-01, -9.3D-01, -3.4D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.778819D-01 + MO Center= -2.1D-01, -9.8D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.559061 1 Li s 10 -3.890163 1 Li s - 32 3.481136 2 H s 52 3.488753 4 H s - 131 -3.490063 7 Li s 73 -3.466083 5 Li s - 33 2.665142 2 H s 53 2.671159 4 H s - 94 -2.042158 6 Li s 69 -1.427307 5 Li s + 14 6.699576 1 Li s 10 -4.262635 1 Li s + 52 3.701041 4 H s 32 3.664414 2 H s + 131 -3.300309 7 Li s 73 -3.219270 5 Li s + 53 2.844784 4 H s 33 2.818444 2 H s + 94 -2.253703 6 Li s 65 -1.507847 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.832823D-01 - MO Center= -3.9D-01, -8.3D-01, -3.9D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.841053D-01 + MO Center= -4.7D-01, -7.6D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.913515 1 Li s 102 -5.520337 6 Li s - 33 -2.858900 2 H s 53 -2.858934 4 H s - 10 2.669236 1 Li s 94 1.987162 6 Li s - 73 -1.925841 5 Li s 131 -1.916424 7 Li s - 65 1.576297 5 Li s 123 1.570331 7 Li s + 14 10.628393 1 Li s 102 -5.990503 6 Li s + 53 -2.521174 4 H s 33 -2.505887 2 H s + 73 -2.513164 5 Li s 131 -2.481809 7 Li s + 10 2.018036 1 Li s 94 1.792427 6 Li s + 65 1.393784 5 Li s 123 1.376728 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.071460D-01 - MO Center= -2.5D-02, -4.3D-01, 2.0D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.068929D-01 + MO Center= 9.4D-02, -3.7D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.337209 6 Li s 14 -6.197119 1 Li s - 10 6.162554 1 Li s 94 -4.112136 6 Li s - 98 -3.652524 6 Li s 95 3.439125 6 Li px - 9 2.879043 1 Li pz 7 2.863040 1 Li px - 97 2.773055 6 Li pz 6 2.639314 1 Li s + 102 7.624672 6 Li s 10 6.300389 1 Li s + 14 -6.174139 1 Li s 94 -4.190626 6 Li s + 98 -3.772656 6 Li s 95 3.423180 6 Li px + 97 3.034753 6 Li pz 7 3.007170 1 Li px + 9 3.012587 1 Li pz 6 2.764255 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.074228D-01 - MO Center= 2.3D-02, -6.9D-01, -2.2D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.078552D-01 + MO Center= -5.4D-02, -6.9D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.220035 7 Li s 73 7.155822 5 Li s - 52 5.154937 4 H s 32 -4.899740 2 H s - 33 -3.374410 2 H s 53 3.313747 4 H s - 97 2.999217 6 Li pz 65 -2.944871 5 Li s - 123 2.577148 7 Li s 95 -2.279001 6 Li px + 131 -7.529561 7 Li s 73 7.475758 5 Li s + 52 4.952407 4 H s 32 -4.866947 2 H s + 33 -3.205303 2 H s 53 3.135564 4 H s + 65 -2.869389 5 Li s 97 2.728840 6 Li pz + 123 2.673402 7 Li s 95 -2.340124 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.195193D-01 - MO Center= -1.7D-01, 1.4D+00, -1.5D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.200185D-01 + MO Center= -1.8D-01, 1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.030482 1 Li s 14 -2.948508 1 Li s - 131 2.383800 7 Li s 73 2.368827 5 Li s - 65 -2.246948 5 Li s 123 -2.248586 7 Li s - 127 -1.999203 7 Li s 69 -1.984372 5 Li s - 98 -1.390776 6 Li s 42 1.273870 3 H s + 10 3.377588 1 Li s 14 -3.204458 1 Li s + 73 2.344310 5 Li s 131 2.335267 7 Li s + 65 -2.302698 5 Li s 123 -2.296252 7 Li s + 69 -1.994377 5 Li s 127 -1.998565 7 Li s + 98 -1.511946 6 Li s 6 1.327359 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.350780D-01 - MO Center= -8.9D-02, -4.8D-01, -6.5D-02, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.337433D-01 + MO Center= -1.1D-01, -3.5D-01, -6.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.665810 6 Li s 14 11.861999 1 Li s - 98 3.464224 6 Li s 94 3.101472 6 Li s - 95 -2.580791 6 Li px 26 -2.567853 1 Li dxz - 97 -2.540310 6 Li pz 7 -2.246334 1 Li px - 9 -2.204056 1 Li pz 123 -1.986708 7 Li s + 102 -12.181521 6 Li s 14 11.526213 1 Li s + 98 3.281809 6 Li s 94 3.016947 6 Li s + 26 -2.576253 1 Li dxz 95 -2.487766 6 Li px + 97 -2.456086 6 Li pz 7 -2.187403 1 Li px + 9 -2.123098 1 Li pz 123 -2.093876 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.459620D-01 - MO Center= -4.4D-01, -1.1D-01, -4.2D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.444866D-01 + MO Center= -4.0D-01, -2.8D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.647190 5 Li s 131 -9.631853 7 Li s - 17 2.571524 1 Li pz 15 -2.524189 1 Li px - 65 -2.438988 5 Li s 123 2.440837 7 Li s - 9 -2.306610 1 Li pz 7 2.249611 1 Li px - 69 -2.011998 5 Li s 127 2.004760 7 Li s + 73 9.726749 5 Li s 131 -9.664243 7 Li s + 17 2.547124 1 Li pz 9 -2.528816 1 Li pz + 15 -2.507730 1 Li px 7 2.455659 1 Li px + 123 2.386536 7 Li s 65 -2.370918 5 Li s + 32 2.158807 2 H s 52 -2.131500 4 H s - Vector 82 Occ=0.000000D+00 E= 3.465662D-01 - MO Center= -4.2D-01, -3.1D-01, -4.2D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.463536D-01 + MO Center= -3.6D-01, -3.5D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.768375 1 Li s 131 -2.090157 7 Li s - 73 -2.041168 5 Li s 6 -1.870219 1 Li s - 10 -1.684021 1 Li s 26 1.374477 1 Li dxz - 32 -1.006271 2 H s 52 -1.006923 4 H s - 33 -0.863397 2 H s 53 -0.861560 4 H s + 14 5.604746 1 Li s 131 -2.550476 7 Li s + 73 -2.220846 5 Li s 10 -2.180554 1 Li s + 6 -2.097738 1 Li s 26 1.351406 1 Li dxz + 52 -0.917819 4 H s 32 -0.816250 2 H s + 27 0.771786 1 Li dyy 16 0.733369 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.609126D-01 - MO Center= -6.4D-01, -7.7D-01, -6.4D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.629406D-01 + MO Center= -7.3D-01, -8.4D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.799874 7 Li s 73 1.776072 5 Li s - 32 1.436434 2 H s 52 -1.437774 4 H s - 69 1.414546 5 Li s 127 -1.408830 7 Li s - 33 1.138896 2 H s 53 -1.137022 4 H s - 13 1.086213 1 Li pz 11 -1.072545 1 Li px + 127 -1.612645 7 Li s 69 1.583878 5 Li s + 28 1.201946 1 Li dyz 25 -1.176031 1 Li dxy + 13 1.156424 1 Li pz 11 -1.142485 1 Li px + 32 1.077630 2 H s 52 -1.061822 4 H s + 33 0.878639 2 H s 53 -0.874350 4 H s - Vector 84 Occ=0.000000D+00 E= 3.670637D-01 - MO Center= -4.6D-01, 8.0D-02, -4.6D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.660181D-01 + MO Center= -4.8D-01, 5.3D-02, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.835748 7 Li s 73 0.805546 5 Li s - 63 0.773884 5 Li py 121 -0.775334 7 Li py - 71 0.726414 5 Li py 129 -0.729763 7 Li py - 125 0.705577 7 Li py 67 -0.701544 5 Li py - 68 -0.667710 5 Li pz 124 0.655603 7 Li px + 63 0.761414 5 Li py 121 -0.761733 7 Li py + 67 -0.684530 5 Li py 125 0.685467 7 Li py + 71 0.672632 5 Li py 129 -0.675533 7 Li py + 131 -0.598495 7 Li s 126 -0.595245 7 Li pz + 66 0.591083 5 Li px 68 -0.587160 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.738898D-01 - MO Center= -1.9D-01, -8.5D-01, -1.8D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.736902D-01 + MO Center= -2.1D-01, -7.6D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.900197 1 Li s 102 -2.397028 6 Li s - 98 -1.725203 6 Li s 32 1.561074 2 H s - 52 1.556012 4 H s 94 -1.513399 6 Li s - 10 1.346346 1 Li s 6 1.321773 1 Li s - 65 0.951914 5 Li s 123 0.945868 7 Li s + 14 3.082143 1 Li s 102 -2.373265 6 Li s + 98 -1.558377 6 Li s 10 1.499065 1 Li s + 32 1.497558 2 H s 52 1.476347 4 H s + 6 1.423591 1 Li s 94 -1.163980 6 Li s + 65 0.949319 5 Li s 123 0.941762 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.810164D-01 - MO Center= -5.2D-01, -8.0D-01, -5.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.814714D-01 + MO Center= -3.6D-01, -6.0D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.201168 1 Li s 10 -4.529904 1 Li s - 131 -3.869592 7 Li s 73 -3.839611 5 Li s - 6 -2.826000 1 Li s 102 -2.783098 6 Li s - 127 2.197533 7 Li s 69 2.179725 5 Li s - 94 -2.095477 6 Li s 33 -1.825827 2 H s + 14 5.841941 1 Li s 131 -2.556435 7 Li s + 33 -2.266456 2 H s 10 -2.182472 1 Li s + 9 -1.794002 1 Li pz 102 -1.588448 6 Li s + 112 1.460896 6 Li dxx 127 1.424129 7 Li s + 6 -1.344713 1 Li s 73 -1.326980 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.836137D-01 - MO Center= 1.1D-01, -6.2D-01, 5.4D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.815075D-01 + MO Center= -2.1D-02, -5.7D-01, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.808923 2 H s 53 -1.803434 4 H s - 9 1.432784 1 Li pz 7 -1.415045 1 Li px - 66 -1.236304 5 Li px 126 1.227385 7 Li pz - 67 -1.076936 5 Li py 125 1.066679 7 Li py - 87 -0.948248 5 Li dyz 28 0.931225 1 Li dyz + 14 9.370367 1 Li s 10 -3.542530 1 Li s + 73 -3.436099 5 Li s 131 -2.708575 7 Li s + 102 -2.633691 6 Li s 53 -2.360632 4 H s + 6 -2.164243 1 Li s 69 1.940156 5 Li s + 117 1.796513 6 Li dzz 7 -1.785721 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.898124D-01 - MO Center= -2.3D-01, -9.9D-01, -1.9D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.898830D-01 + MO Center= -3.9D-01, -8.6D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.949379 6 Li s 102 -1.899462 6 Li s - 94 1.543512 6 Li s 10 -1.350975 1 Li s - 6 -1.026663 1 Li s 73 1.009519 5 Li s - 11 -0.972924 1 Li px 131 0.971207 7 Li s - 13 -0.952235 1 Li pz 32 -0.840227 2 H s + 14 2.357397 1 Li s 98 -2.317262 6 Li s + 73 -2.251762 5 Li s 131 -2.194844 7 Li s + 102 2.156757 6 Li s 94 -1.892501 6 Li s + 11 1.033332 1 Li px 13 1.022351 1 Li pz + 115 1.024882 6 Li dyy 16 0.945927 1 Li py - Vector 89 Occ=0.000000D+00 E= 3.985331D-01 - MO Center= -3.5D-01, -1.6D-01, -3.5D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.005004D-01 + MO Center= -2.9D-01, -5.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.072236 1 Li s 73 -4.371251 5 Li s - 131 -4.343101 7 Li s 26 -2.490358 1 Li dxz - 6 -2.329481 1 Li s 10 -2.279047 1 Li s - 7 -1.256493 1 Li px 9 -1.221698 1 Li pz - 67 1.211299 5 Li py 125 1.211502 7 Li py + 14 9.970264 1 Li s 131 -4.219966 7 Li s + 73 -4.196318 5 Li s 10 -2.972858 1 Li s + 26 -2.791327 1 Li dxz 6 -2.702332 1 Li s + 7 -1.414220 1 Li px 102 -1.375222 6 Li s + 9 -1.340936 1 Li pz 114 1.328463 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.086287D-01 - MO Center= 6.7D-03, -6.7D-01, -2.2D-03, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.060305D-01 + MO Center= -1.2D-01, -6.3D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.125643 6 Li px 97 -2.130043 6 Li pz - 32 2.094471 2 H s 52 -2.068143 4 H s - 9 1.734873 1 Li pz 7 -1.694126 1 Li px - 66 -1.693045 5 Li px 126 1.697787 7 Li pz - 73 1.510041 5 Li s 146 -1.508042 7 Li dzz + 9 -2.284317 1 Li pz 7 2.241501 1 Li px + 97 1.944856 6 Li pz 73 -1.927555 5 Li s + 95 -1.926190 6 Li px 126 -1.877791 7 Li pz + 66 1.859462 5 Li px 131 1.827718 7 Li s + 32 -1.776124 2 H s 146 1.782860 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.134990D-01 - MO Center= 8.0D-01, -1.4D+00, 7.9D-01, r^2= 7.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.126385D-01 + MO Center= 7.7D-01, -1.3D+00, 7.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.613956 6 Li s 96 1.569693 6 Li py - 97 1.417027 6 Li pz 95 1.405791 6 Li px - 52 1.397288 4 H s 32 1.373892 2 H s - 26 1.334383 1 Li dxz 92 -1.141028 6 Li py - 131 1.133231 7 Li s 6 1.110262 1 Li s + 96 1.582549 6 Li py 102 -1.513665 6 Li s + 26 1.394127 1 Li dxz 32 1.393655 2 H s + 52 1.363510 4 H s 95 1.337697 6 Li px + 97 1.310197 6 Li pz 6 1.253783 1 Li s + 92 -1.121149 6 Li py 53 1.055714 4 H s - Vector 92 Occ=0.000000D+00 E= 4.234613D-01 - MO Center= -6.2D-01, -1.3D+00, -6.3D-01, r^2= 9.2D+00 + Vector 92 Occ=0.000000D+00 E= 4.254578D-01 + MO Center= -5.9D-01, -1.4D+00, -6.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.346955 1 Li s 73 -2.582536 5 Li s - 131 -2.552321 7 Li s 7 2.310819 1 Li px - 26 2.283003 1 Li dxz 9 2.214094 1 Li pz - 95 2.186260 6 Li px 97 2.122528 6 Li pz - 114 -1.988047 6 Li dxz 8 -1.724613 1 Li py + 14 6.682845 1 Li s 73 -2.631891 5 Li s + 131 -2.594719 7 Li s 7 2.471250 1 Li px + 26 2.405737 1 Li dxz 9 2.359828 1 Li pz + 95 2.287397 6 Li px 97 2.180826 6 Li pz + 114 -2.087089 6 Li dxz 8 -1.673217 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.301725D-01 - MO Center= -1.2D-01, -2.3D-01, -1.1D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.286960D-01 + MO Center= -6.1D-02, -3.7D-01, -3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.254303 1 Li pz 7 3.158837 1 Li px - 32 2.495447 2 H s 52 -2.494139 4 H s - 65 1.909834 5 Li s 123 -1.904815 7 Li s - 83 -1.894148 5 Li dxx 146 1.900629 7 Li dzz - 69 1.640170 5 Li s 127 -1.625185 7 Li s + 9 -3.148735 1 Li pz 7 3.019793 1 Li px + 52 -2.920126 4 H s 32 2.900628 2 H s + 97 -1.744375 6 Li pz 65 1.679080 5 Li s + 123 -1.672922 7 Li s 146 1.668392 7 Li dzz + 83 -1.657416 5 Li dxx 95 1.638975 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.397327D-01 - MO Center= -1.7D-01, -8.5D-02, -1.8D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.391261D-01 + MO Center= -1.6D-01, -1.5D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.038360 1 Li s 52 -3.346137 4 H s - 32 -3.323462 2 H s 131 -3.064116 7 Li s - 73 -3.046233 5 Li s 112 2.221698 6 Li dxx - 117 2.219230 6 Li dzz 95 -1.848676 6 Li px - 97 -1.827452 6 Li pz 146 1.735143 7 Li dzz + 14 7.402851 1 Li s 52 -3.419038 4 H s + 32 -3.388486 2 H s 131 -3.095434 7 Li s + 73 -3.065178 5 Li s 112 2.253862 6 Li dxx + 117 2.243072 6 Li dzz 95 -1.898888 6 Li px + 97 -1.862895 6 Li pz 83 1.667082 5 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.691556D-01 - MO Center= 9.5D-02, -5.8D-02, 1.1D-02, r^2= 1.3D+01 + Vector 95 Occ=0.000000D+00 E= 4.659991D-01 + MO Center= 7.8D-02, 6.0D-02, 8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.511538 4 H s 32 4.302554 2 H s - 73 2.420927 5 Li s 131 -2.381115 7 Li s - 53 2.140230 4 H s 33 -2.036844 2 H s - 69 -1.611387 5 Li s 127 1.580497 7 Li s - 7 1.478009 1 Li px 9 -1.337290 1 Li pz + 32 4.199679 2 H s 52 -4.186103 4 H s + 73 2.526391 5 Li s 131 -2.502273 7 Li s + 33 -2.269857 2 H s 53 2.276306 4 H s + 69 -1.680707 5 Li s 127 1.681225 7 Li s + 7 1.207014 1 Li px 9 -1.198009 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.697693D-01 - MO Center= -2.2D-01, 1.2D-02, -1.4D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.687894D-01 + MO Center= -1.8D-01, 5.1D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.422494 2 H s 52 3.136046 4 H s - 29 -2.802498 1 Li dzz 24 -2.778906 1 Li dxx - 6 2.579747 1 Li s 9 -2.405716 1 Li pz - 7 -2.332114 1 Li px 114 1.682750 6 Li dxz - 102 1.614761 6 Li s 27 -1.571517 1 Li dyy + 32 3.161737 2 H s 52 3.159270 4 H s + 24 -2.785658 1 Li dxx 29 -2.771126 1 Li dzz + 6 2.546012 1 Li s 7 -2.308822 1 Li px + 9 -2.281653 1 Li pz 114 1.627765 6 Li dxz + 27 -1.589417 1 Li dyy 102 1.401337 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.958375D-01 - MO Center= 2.4D-01, 9.0D-01, 2.5D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.964609D-01 + MO Center= 2.4D-01, 8.7D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.391557 7 Li s 73 2.354557 5 Li s - 68 -1.592331 5 Li pz 124 1.577804 7 Li px - 7 1.391008 1 Li px 9 -1.341149 1 Li pz - 88 -1.240383 5 Li dzz 141 1.241466 7 Li dxx - 123 -1.229102 7 Li s 65 1.215412 5 Li s + 131 -2.441876 7 Li s 73 2.402149 5 Li s + 68 -1.634821 5 Li pz 124 1.619260 7 Li px + 7 1.464397 1 Li px 9 -1.427004 1 Li pz + 88 -1.268421 5 Li dzz 141 1.263180 7 Li dxx + 65 1.189787 5 Li s 123 -1.191343 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.038065D-01 - MO Center= 1.4D-01, 1.3D+00, 1.4D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.062974D-01 + MO Center= 1.5D-01, 1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.544102 1 Li s 102 -2.403916 6 Li s - 95 2.181683 6 Li px 97 2.160977 6 Li pz - 10 -2.031137 1 Li s 42 1.965829 3 H s - 112 -1.894453 6 Li dxx 117 -1.891245 6 Li dzz - 149 -1.702193 8 H s 32 1.493323 2 H s + 14 3.536161 1 Li s 102 -2.740740 6 Li s + 10 -2.275247 1 Li s 95 2.195690 6 Li px + 97 2.171140 6 Li pz 42 2.092196 3 H s + 112 -1.819285 6 Li dxx 149 -1.822091 8 H s + 117 -1.812558 6 Li dzz 43 -1.649039 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.200951D-01 + MO Center= 1.2D-01, 9.0D-01, 1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.622188 6 Li s 14 -4.797905 1 Li s + 53 3.386691 4 H s 33 3.365801 2 H s + 98 -3.185613 6 Li s 149 2.047826 8 H s + 8 2.035768 1 Li py 43 1.844322 3 H s + 69 -1.832082 5 Li s 127 -1.829170 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.578201D-01 + MO Center= -6.5D-03, 4.8D-01, -5.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.830692 1 Li s 102 -6.829404 6 Li s + 98 -3.832789 6 Li s 53 3.054958 4 H s + 33 2.972421 2 H s 43 -2.709386 3 H s + 42 2.691118 3 H s 150 2.684958 8 H s + 149 -2.516432 8 H s 10 2.450590 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.632410D-01 + MO Center= -6.2D-01, -1.2D+00, -5.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.516203 1 Li pz 7 2.388213 1 Li px + 33 2.100647 2 H s 53 -1.949064 4 H s + 123 1.846394 7 Li s 65 -1.769929 5 Li s + 32 -1.704125 2 H s 52 1.651404 4 H s + 28 -1.395829 1 Li dyz 25 1.374531 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.990016D-01 + MO Center= -2.3D-02, -6.5D-01, -2.7D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.607901 6 Li s 6 2.788955 1 Li s + 102 2.772945 6 Li s 131 -2.450446 7 Li s + 73 -2.431187 5 Li s 14 2.306554 1 Li s + 29 -2.264264 1 Li dzz 24 -2.248432 1 Li dxx + 112 -2.012054 6 Li dxx 117 -2.004167 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.387101D-01 + MO Center= 3.7D-01, -1.1D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.534694 4 H s 32 3.365284 2 H s + 65 1.240675 5 Li s 123 -1.135830 7 Li s + 97 -1.072947 6 Li pz 95 0.928854 6 Li px + 33 -0.871486 2 H s 53 0.861819 4 H s + 69 -0.831695 5 Li s 117 0.814890 6 Li dzz + + Vector 104 Occ=0.000000D+00 E= 7.441985D-01 + MO Center= 7.1D-02, -1.0D+00, 2.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.063966 6 Li s 32 -2.009466 2 H s + 14 1.879781 1 Li s 10 1.699099 1 Li s + 52 -1.664216 4 H s 98 -1.388397 6 Li s + 123 1.319459 7 Li s 95 -1.225679 6 Li px + 65 1.160999 5 Li s 9 -1.124120 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.764492D-01 + MO Center= -1.6D-01, -1.3D+00, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.595539 1 Li pz 7 2.573352 1 Li px + 32 1.952156 2 H s 52 -1.926627 4 H s + 24 1.471135 1 Li dxx 29 -1.476183 1 Li dzz + 25 1.065031 1 Li dxy 28 -1.067677 1 Li dyz + 65 -1.002798 5 Li s 123 0.977835 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.057496D-01 + MO Center= 1.3D-01, 1.0D+00, 2.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.937506 1 Li s 32 1.262528 2 H s + 102 -1.230631 6 Li s 52 1.222228 4 H s + 9 -0.928721 1 Li pz 7 -0.892237 1 Li px + 6 -0.802408 1 Li s 94 0.652795 6 Li s + 98 0.607863 6 Li s 123 -0.598981 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.083812D-01 + MO Center= 1.3D-01, -5.8D-01, 1.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.281241 7 Li s 65 1.258653 5 Li s + 131 0.871997 7 Li s 73 -0.825339 5 Li s + 52 -0.798226 4 H s 32 0.792361 2 H s + 69 0.782414 5 Li s 127 -0.783954 7 Li s + 83 -0.661163 5 Li dxx 146 0.661607 7 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.186573D-01 + MO Center= 1.6D-01, 8.1D-01, 6.8D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.038085 4 H s 32 1.958606 2 H s + 65 -1.663136 5 Li s 123 -1.568283 7 Li s + 98 1.525199 6 Li s 53 -1.015915 4 H s + 33 -0.990217 2 H s 102 -0.832857 6 Li s + 10 -0.803426 1 Li s 87 0.671620 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.297264D-01 + MO Center= 3.5D-01, 2.6D+00, 3.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.982370 4 H s 32 0.894780 2 H s + 49 -0.807200 3 H pz 156 0.801840 8 H pz + 47 0.795100 3 H px 154 -0.791667 8 H px + 7 0.466910 1 Li px 9 -0.450298 1 Li pz + 65 0.373950 5 Li s 87 -0.332751 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.377811D-01 + MO Center= 3.3D-01, 2.4D+00, 3.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.270481 6 Li s 10 1.243425 1 Li s + 94 -1.223362 6 Li s 155 -1.109245 8 H py + 48 1.068643 3 H py 102 0.918356 6 Li s + 14 -0.712864 1 Li s 95 0.708942 6 Li px + 97 0.680745 6 Li pz 32 0.654178 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.780885D-01 + MO Center= 1.4D-01, -3.6D-01, 1.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.963284 6 Li s 33 1.303190 2 H s + 53 1.291748 4 H s 115 -1.034568 6 Li dyy + 65 -1.002443 5 Li s 123 -0.983301 7 Li s + 32 -0.936253 2 H s 52 -0.882137 4 H s + 127 -0.654313 7 Li s 69 -0.649007 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.079619D+00 + MO Center= -5.7D-01, -9.4D-03, -5.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.660234 7 Li dxy 81 -0.650711 5 Li dyz + 77 0.609590 5 Li dxx 140 -0.607160 7 Li dzz + 78 -0.555065 5 Li dxy 139 0.552617 7 Li dyz + 52 0.399534 4 H s 32 -0.396761 2 H s + 138 0.371492 7 Li dyy 80 -0.367392 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.090459D+00 + MO Center= -8.2D-01, 2.6D-03, -2.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.236976 1 Li s 98 -0.981395 6 Li s + 10 0.970070 1 Li s 137 -0.907451 7 Li dxz + 139 -0.891679 7 Li dyz 6 -0.770992 1 Li s + 79 -0.772955 5 Li dxz 73 -0.762997 5 Li s + 78 -0.759781 5 Li dxy 131 -0.754935 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.091469D+00 + MO Center= -3.2D-01, -4.7D-04, -8.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.037171 5 Li dxz 78 0.938472 5 Li dxy + 137 -0.903518 7 Li dxz 139 -0.864809 7 Li dyz + 53 -0.698637 4 H s 33 0.672169 2 H s + 65 0.535273 5 Li s 85 -0.520404 5 Li dxz + 123 -0.507326 7 Li s 84 -0.489225 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.092064D+00 + MO Center= -5.1D-01, -5.4D-02, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.976467 1 Li s 78 -0.894440 5 Li dxy + 139 -0.846494 7 Li dyz 73 -0.724258 5 Li s + 131 -0.719850 7 Li s 136 -0.635076 7 Li dxy + 81 -0.622835 5 Li dyz 10 0.613868 1 Li s + 69 -0.558699 5 Li s 127 -0.557873 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.124878D+00 + MO Center= -4.7D-01, -1.3D-01, -4.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.224109 2 H s 52 -1.221721 4 H s + 33 1.144263 2 H s 53 -1.146059 4 H s + 97 -0.899493 6 Li pz 95 0.890054 6 Li px + 80 -0.642835 5 Li dyy 138 0.643916 7 Li dyy + 117 0.610285 6 Li dzz 112 -0.598971 6 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.129172D+00 + MO Center= -4.2D-01, -2.8D-01, -4.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.745717 1 Li s 98 -2.637516 6 Li s + 10 2.456884 1 Li s 65 -1.712092 5 Li s + 123 -1.607791 7 Li s 27 -1.452516 1 Li dyy + 53 1.317560 4 H s 33 1.297657 2 H s + 69 -1.032042 5 Li s 127 -0.995393 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.136683D+00 + MO Center= -3.0D-01, -5.5D-01, -2.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.976525 7 Li s 65 2.895065 5 Li s + 73 -1.729684 5 Li s 131 1.696674 7 Li s + 127 -1.292079 7 Li s 69 1.258605 5 Li s + 32 0.910940 2 H s 52 -0.849330 4 H s + 86 -0.788219 5 Li dyy 144 0.791469 7 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.142234D+00 + MO Center= 1.3D-01, -7.8D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.699768 6 Li s 65 1.938807 5 Li s + 123 1.852079 7 Li s 115 -1.523681 6 Li dyy + 33 -1.424978 2 H s 53 -1.390953 4 H s + 98 1.267313 6 Li s 102 -1.023671 6 Li s + 106 -0.908519 6 Li dxx 111 -0.910083 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.142949D+00 + MO Center= -2.5D-01, -6.6D-01, -2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.198795 1 Li s 6 2.738491 1 Li s + 53 -1.380088 4 H s 33 -1.367718 2 H s + 102 -1.022644 6 Li s 14 -1.011867 1 Li s + 131 0.982789 7 Li s 73 0.949147 5 Li s + 27 -0.904759 1 Li dyy 52 -0.904037 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.145960D+00 + MO Center= -2.9D-01, -2.7D-01, -4.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.993334 4 H s 33 -0.913043 2 H s + 9 0.876791 1 Li pz 7 -0.856748 1 Li px + 78 -0.734752 5 Li dxy 139 0.718111 7 Li dyz + 84 0.696564 5 Li dxy 145 -0.684775 7 Li dyz + 83 0.608084 5 Li dxx 85 -0.572384 5 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.162950D+00 + MO Center= 4.5D-01, -1.3D+00, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.802226 1 Li s 14 -1.454159 1 Li s + 98 0.998609 6 Li s 107 0.999765 6 Li dxy + 110 0.966857 6 Li dyz 108 0.874919 6 Li dxz + 113 -0.811905 6 Li dxy 116 -0.791506 6 Li dyz + 27 -0.727681 1 Li dyy 127 -0.700156 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.169429D+00 + MO Center= -5.4D-01, -1.4D+00, -5.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.548548 6 Li s 6 1.423116 1 Li s + 112 -1.108385 6 Li dxx 117 -1.093206 6 Li dzz + 108 0.958105 6 Li dxz 65 -0.906317 5 Li s + 123 -0.883747 7 Li s 21 -0.854881 1 Li dyy + 19 -0.792606 1 Li dxy 22 -0.777081 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.181678D+00 + MO Center= 9.7D-01, -1.4D+00, 9.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.379341 6 Li dyz 107 1.341244 6 Li dxy + 123 1.124992 7 Li s 65 -1.114857 5 Li s + 33 1.011290 2 H s 53 -1.000848 4 H s + 52 -0.888135 4 H s 73 -0.887863 5 Li s + 131 0.885114 7 Li s 32 0.880305 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.194261D+00 + MO Center= 2.1D-01, -1.2D+00, 2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.496287 6 Li s 6 -3.530273 1 Li s + 123 -2.293434 7 Li s 65 -2.261043 5 Li s + 98 1.983876 6 Li s 102 -1.692457 6 Li s + 26 -1.467477 1 Li dxz 115 -1.466105 6 Li dyy + 114 1.438478 6 Li dxz 108 -1.286282 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.202012D+00 + MO Center= -3.7D-01, -1.3D+00, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.875677 1 Li s 94 -1.186904 6 Li s + 32 0.906288 2 H s 52 0.900920 4 H s + 19 -0.893838 1 Li dxy 22 -0.870431 1 Li dyz + 33 -0.751931 2 H s 98 0.750931 6 Li s + 53 -0.743990 4 H s 107 0.687475 6 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.221315D+00 + MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.631297 5 Li s 123 -1.570526 7 Li s + 33 1.193873 2 H s 53 -1.186613 4 H s + 32 -1.169501 2 H s 52 1.165844 4 H s + 73 -1.063548 5 Li s 131 1.055969 7 Li s + 28 0.848350 1 Li dyz 25 -0.822124 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.252571D+00 + MO Center= -7.3D-01, -1.1D+00, -7.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.929883 6 Li s 6 -2.081967 1 Li s + 20 1.554029 1 Li dxz 10 -1.291978 1 Li s + 123 -1.265338 7 Li s 65 -1.210056 5 Li s + 112 -1.156449 6 Li dxx 117 -1.151812 6 Li dzz + 115 -1.122000 6 Li dyy 26 -1.098422 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.284415D+00 + MO Center= -8.9D-01, -1.2D+00, -8.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.690547 7 Li s 65 2.666780 5 Li s + 28 1.488860 1 Li dyz 25 -1.468248 1 Li dxy + 9 1.370709 1 Li pz 7 -1.338287 1 Li px + 22 -1.205902 1 Li dyz 19 1.188819 1 Li dxy + 73 -0.969664 5 Li s 131 0.968655 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.316983D+00 + MO Center= 2.8D-01, 2.3D+00, 2.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.880800 3 H s 148 -5.871369 8 H s + 65 -2.634571 5 Li s 123 -2.585902 7 Li s + 47 2.555084 3 H px 49 2.550837 3 H pz + 154 2.554905 8 H px 156 2.550394 8 H pz + 102 -1.495003 6 Li s 14 1.270533 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.350202D+00 + MO Center= 2.2D-01, -3.1D-01, 1.9D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.638342 8 H s 41 2.611641 3 H s + 14 1.834400 1 Li s 47 1.162208 3 H px + 102 -1.167632 6 Li s 49 1.159560 3 H pz + 154 1.149084 8 H px 156 1.147837 8 H pz + 98 -0.991637 6 Li s 6 -0.837575 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.409265D+00 + MO Center= 2.8D-01, -1.0D+00, 2.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.370171 5 Li s 123 -5.307857 7 Li s + 83 -2.010720 5 Li dxx 146 1.996690 7 Li dzz + 86 -1.904702 5 Li dyy 144 1.884259 7 Li dyy + 88 -1.815774 5 Li dzz 141 1.794511 7 Li dxx + 82 -1.106276 5 Li dzz 135 1.100911 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450514D+00 + MO Center= -5.2D-01, -2.5D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.962792 7 Li s 65 13.721060 5 Li s + 6 8.610357 1 Li s 94 6.010512 6 Li s + 141 -4.795929 7 Li dxx 88 -4.719060 5 Li dzz + 144 -4.665553 7 Li dyy 146 -4.682069 7 Li dzz + 83 -4.594683 5 Li dxx 86 -4.587679 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.456484D+00 + MO Center= -4.8D-01, -6.6D-02, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.039825 5 Li s 123 -14.834176 7 Li s + 88 -5.010708 5 Li dzz 86 -4.923422 5 Li dyy + 141 4.938065 7 Li dxx 83 -4.877425 5 Li dxx + 144 4.850954 7 Li dyy 146 4.809610 7 Li dzz + 77 -2.642651 5 Li dxx 140 2.604669 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.521943D+00 + MO Center= 4.9D-01, -1.2D+00, 4.7D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.351608 6 Li s 6 8.600735 1 Li s + 65 -6.991436 5 Li s 123 -7.003353 7 Li s + 112 -6.718028 6 Li dxx 117 -6.709231 6 Li dzz + 115 -6.310823 6 Li dyy 109 -3.421714 6 Li dyy + 90 -3.355048 6 Li s 106 -3.116330 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.563553D+00 + MO Center= -4.8D-01, -1.4D+00, -4.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.770481 1 Li s 94 -10.490154 6 Li s + 24 -7.124890 1 Li dxx 29 -7.119529 1 Li dzz + 27 -6.526661 1 Li dyy 112 4.174730 6 Li dxx + 117 4.153572 6 Li dzz 123 -4.071599 7 Li s + 65 -4.045038 5 Li s 21 -3.513771 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.238937D+00 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.819856 1 Li s 73 -1.773146 5 Li s + 131 -1.778461 7 Li s 148 1.656332 8 H s + 41 1.269242 3 H s 147 -1.170269 8 H s + 149 -1.119449 8 H s 42 -1.102898 3 H s + 40 -1.072717 3 H s 65 -0.792428 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.350389D+00 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.163597 6 Li s 41 3.650977 3 H s + 148 -3.455888 8 H s 14 -2.939302 1 Li s + 42 -2.150271 3 H s 149 1.971402 8 H s + 43 1.695799 3 H s 150 -1.560452 8 H s + 40 -1.127926 3 H s 147 0.999661 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.360511D+00 + MO Center= 1.8D-01, -1.0D+00, 1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.840731 4 H s 32 2.820639 2 H s + 51 -1.939033 4 H s 31 -1.926531 2 H s + 33 -1.907092 2 H s 53 -1.913627 4 H s + 98 1.480415 6 Li s 14 -1.317923 1 Li s + 50 1.136438 4 H s 30 1.129125 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.382146D+00 + MO Center= 1.7D-01, -1.3D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.092157 2 H s 52 -3.072284 4 H s + 31 -2.002843 2 H s 51 1.989554 4 H s + 33 -1.456904 2 H s 53 1.442884 4 H s + 30 1.170882 2 H s 50 -1.163212 4 H s + 97 -0.623990 6 Li pz 95 0.618710 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.219734D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.629326 1 Li s 148 0.587015 8 H s + 41 0.567920 3 H s 44 0.520999 3 H px + 46 0.519974 3 H pz 151 -0.521147 8 H px + 153 -0.520511 8 H pz 123 -0.409259 7 Li s + 65 -0.402314 5 Li s 47 -0.400096 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540133D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596228 8 H px 153 -0.597091 8 H pz + 44 0.588000 3 H px 46 -0.589248 3 H pz + 127 -0.469436 7 Li s 69 0.465622 5 Li s + 131 0.464512 7 Li s 73 -0.460895 5 Li s + 47 -0.292884 3 H px 49 0.293814 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558082D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.840531 8 H py 45 0.833224 3 H py + 98 -0.558594 6 Li s 102 0.528435 6 Li s + 6 -0.511548 1 Li s 48 -0.423864 3 H py + 155 -0.423541 8 H py 73 -0.392694 5 Li s + 131 -0.387240 7 Li s 27 0.345421 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.729483D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.055152 2 H s 52 -1.057939 4 H s + 35 -0.815880 2 H py 55 0.816824 4 H py + 38 0.552663 2 H py 58 -0.553553 4 H py + 97 -0.337184 6 Li pz 56 0.329828 4 H pz + 95 0.330538 6 Li px 34 -0.320519 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.748032D+00 + MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.883935 2 H s 52 0.881915 4 H s + 35 -0.826505 2 H py 55 -0.820775 4 H py + 94 -0.723141 6 Li s 38 0.567846 2 H py + 58 0.564148 4 H py 65 -0.466927 5 Li s + 123 -0.466271 7 Li s 95 0.433484 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.804715D+00 + MO Center= 6.4D-02, -1.3D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.503838 1 Li s 14 -1.095775 1 Li s + 36 -0.868780 2 H pz 54 -0.824045 4 H px + 102 0.710681 6 Li s 32 -0.682888 2 H s + 39 0.650623 2 H pz 52 -0.636776 4 H s + 65 0.635098 5 Li s 123 0.621048 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.813196D+00 + MO Center= 2.1D-01, -1.2D+00, 8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.907191 4 H px 52 -0.886379 4 H s + 36 0.860736 2 H pz 32 0.852672 2 H s + 7 0.769389 1 Li px 9 -0.746653 1 Li pz + 57 0.684602 4 H px 39 -0.649328 2 H pz + 24 0.382797 1 Li dxx 29 -0.383552 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.824943D+00 + MO Center= 3.8D-01, 3.0D+00, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.639851 3 H px 46 -0.640317 3 H pz + 151 -0.632702 8 H px 153 0.633225 8 H pz + 47 -0.466812 3 H px 49 0.467153 3 H pz + 154 0.462026 8 H px 156 -0.462406 8 H pz + 52 0.252610 4 H s 32 -0.250657 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.834631D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.911912 3 H py 152 -0.902179 8 H py + 48 -0.675701 3 H py 155 0.667872 8 H py + 98 0.661346 6 Li s 10 -0.496580 1 Li s + 65 0.345619 5 Li s 123 0.339879 7 Li s + 102 -0.318637 6 Li s 14 0.295395 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.954681D+00 + MO Center= 3.8D-01, -1.3D+00, -5.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.830572 6 Li s 56 0.884617 4 H pz + 59 -0.774529 4 H pz 34 0.737022 2 H px + 65 -0.730314 5 Li s 37 -0.643091 2 H px + 123 -0.572497 7 Li s 14 0.560415 1 Li s + 98 -0.490401 6 Li s 115 -0.482042 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.959169D+00 + MO Center= -4.4D-02, -1.3D+00, 3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.017472 7 Li s 34 -0.923651 2 H px + 65 -0.895161 5 Li s 37 0.823103 2 H px + 56 0.782357 4 H pz 59 -0.698346 4 H pz + 35 0.369220 2 H py 95 0.336711 6 Li px + 38 -0.332378 2 H py 55 -0.325851 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.288222D+00 + MO Center= -2.8D-01, -5.5D-01, -3.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.729580 5 Li s 123 2.709917 7 Li s + 94 2.312377 6 Li s 6 -1.910143 1 Li s + 60 -0.920020 5 Li s 118 -0.913320 7 Li s + 89 -0.739392 6 Li s 61 0.712456 5 Li s + 119 0.707282 7 Li s 88 -0.698320 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315781D+00 + MO Center= -5.5D-01, -3.9D-02, -5.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.323769 5 Li s 123 -3.329677 7 Li s + 60 -1.140161 5 Li s 118 1.141212 7 Li s + 73 1.027805 5 Li s 131 -1.027688 7 Li s + 61 0.888252 5 Li s 119 -0.888682 7 Li s + 88 -0.882076 5 Li dzz 141 0.884129 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.358761D+00 + MO Center= -5.8D-01, -1.0D+00, -5.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.264773 1 Li s 123 1.672040 7 Li s + 65 1.657447 5 Li s 14 1.305543 1 Li s + 94 -1.309755 6 Li s 1 -1.175280 1 Li s + 2 0.946789 1 Li s 102 -0.840878 6 Li s + 27 -0.833433 1 Li dyy 10 -0.812275 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.392810D+00 + MO Center= 3.6D-01, -1.4D+00, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.375063 6 Li s 6 2.649771 1 Li s + 89 -1.288205 6 Li s 90 1.058153 6 Li s + 1 -0.894261 1 Li s 112 -0.887598 6 Li dxx + 115 -0.890585 6 Li dyy 117 -0.887633 6 Li dzz + 106 -0.841855 6 Li dxx 111 -0.841317 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.030056D+00 + MO Center= 3.9D-01, 3.1D+00, 4.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.682219 8 H s 41 1.668716 3 H s + 102 -1.295858 6 Li s 14 1.058559 1 Li s + 47 0.958368 3 H px 49 0.956679 3 H pz + 154 0.955707 8 H px 156 0.954168 8 H pz + 44 -0.831296 3 H px 46 -0.829843 3 H pz alpha - beta orbital overlaps @@ -114145,98 +178986,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.718 0.906 0.752 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.726 0.908 0.761 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 21 19 - overlap 0.885 0.749 0.859 0.969 0.934 0.887 0.668 0.811 0.624 0.608 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.880 0.740 0.859 0.971 0.932 0.883 0.672 0.819 0.613 0.580 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 25 22 23 26 24 27 28 29 30 - overlap 0.620 0.671 0.862 0.637 0.707 0.545 0.780 0.748 0.950 0.787 + overlap 0.635 0.701 0.886 0.618 0.720 0.575 0.794 0.758 0.952 0.769 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.914 0.942 0.901 0.943 0.723 0.923 0.776 0.669 0.973 0.700 + beta 31 32 33 34 35 36 37 35 38 40 + overlap 0.923 0.918 0.890 0.943 0.697 0.927 0.839 0.601 0.972 0.672 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.975 0.795 0.894 0.833 0.871 0.891 0.670 0.689 0.714 0.978 + overlap 0.966 0.796 0.895 0.852 0.730 0.814 0.695 0.660 0.666 0.979 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 59 58 60 - overlap 0.771 0.938 0.798 0.867 0.872 0.935 0.867 0.944 0.953 0.937 + overlap 0.779 0.943 0.822 0.886 0.876 0.939 0.862 0.948 0.936 0.937 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.944 0.984 0.799 0.767 0.867 0.968 0.883 0.845 0.982 0.865 + beta 61 62 64 63 65 66 67 68 70 69 + overlap 0.939 0.985 0.987 0.941 0.735 0.809 0.891 0.777 0.798 0.981 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 75 77 78 79 80 - overlap 0.968 0.989 0.986 0.994 0.837 0.857 0.917 0.964 0.908 0.813 + overlap 0.971 0.989 0.986 0.994 0.796 0.843 0.924 0.966 0.907 0.825 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 88 84 86 89 90 - overlap 0.889 0.764 0.894 0.938 0.711 0.906 0.719 0.917 0.877 0.930 + beta 81 82 83 85 84 88 84 87 89 90 + overlap 0.946 0.765 0.955 0.941 0.679 0.808 0.688 0.722 0.823 0.922 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 96 95 97 98 99 100 - overlap 0.964 0.996 0.847 0.844 0.994 0.991 0.993 0.997 0.997 0.997 + overlap 0.956 0.997 0.813 0.807 0.995 0.992 0.994 0.996 0.996 0.997 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.998 0.999 0.996 0.995 0.969 0.992 0.971 0.998 + overlap 0.996 0.997 0.999 0.999 0.995 0.995 0.988 0.991 0.994 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 122 118 - overlap 0.995 0.737 0.825 0.743 0.736 0.739 0.739 0.745 0.617 0.857 + beta 111 114 113 112 115 117 119 121 119 118 + overlap 0.995 0.805 0.782 0.807 0.670 0.713 0.679 0.837 0.595 0.918 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.689 0.563 0.602 0.884 0.759 0.995 0.902 0.981 0.993 0.996 + beta 116 125 124 123 125 126 127 128 130 129 + overlap 0.695 0.481 0.868 0.716 0.836 0.911 0.990 0.981 0.985 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.991 0.988 0.974 0.988 0.935 0.957 1.000 0.998 0.998 1.000 + overlap 0.982 0.995 0.974 0.995 0.944 0.966 1.000 0.993 0.993 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 148 146 149 150 - overlap 1.000 1.000 1.000 0.999 0.999 0.883 0.905 0.943 0.992 0.984 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.996 0.888 0.889 0.998 0.998 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.984 0.998 1.000 0.984 0.983 1.000 + overlap 0.998 0.998 1.000 0.978 0.977 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.36505426 y = -1.02463575 z = -0.36562992 + x = -0.38124987 y = -1.01088955 z = -0.38132545 moments of inertia (a.u.) ------------------ - 448.422654187116 6.490872035910 141.585774704919 - 6.490872035910 562.662926252681 7.372003955784 - 141.585774704919 7.372003955784 443.645647827746 + 445.927036176507 6.315068869039 140.186677431002 + 6.315068869039 565.456402399486 7.327445399540 + 140.186677431002 7.327445399540 441.402052732173 Multipole analysis of the density --------------------------------- @@ -114245,20 +179086,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.441228 3.534610 0.775737 -3.869119 - 1 0 1 0 -0.952268 4.678325 4.424664 -10.055257 - 1 0 0 1 0.421151 3.500142 0.790989 -3.869979 + 1 1 0 0 0.403793 3.612950 0.832994 -4.042151 + 1 0 1 0 -0.907938 4.629973 4.370483 -9.908394 + 1 0 0 1 0.379543 3.569664 0.847548 -4.037668 - 2 2 0 0 0.323779 -72.756251 -54.128947 127.208977 - 2 1 1 0 -0.238356 -3.612718 -2.821587 6.195949 - 2 1 0 1 -12.571803 23.806283 26.486471 -62.864557 - 2 0 2 0 -10.593667 -74.725384 -68.385795 132.517512 - 2 0 1 1 -0.341552 -3.546426 -2.815151 6.020025 - 2 0 0 2 0.774313 -73.603631 -55.089015 129.466959 + 2 2 0 0 0.545223 -73.113202 -54.486560 128.144984 + 2 1 1 0 -0.282646 -3.900974 -3.139823 6.758150 + 2 1 0 1 -12.445389 23.399445 26.245638 -62.090472 + 2 0 2 0 -10.939341 -73.572782 -67.247881 129.881323 + 2 0 1 1 -0.384565 -3.787531 -3.093641 6.496608 + 2 0 0 2 0.975127 -73.899106 -55.442338 130.316572 Line search: - step= 1.00 grad=-4.3D-04 hess= 1.2D-04 energy= -29.704849 mode=downhill - new step= 1.86 predicted energy= -29.704935 + step= 1.00 grad=-3.6D-04 hess= 7.5D-05 energy= -29.704954 mode=downhill + new step= 2.43 predicted energy= -29.705106 -------- Step 26 @@ -114272,14 +179113,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.08996536 -1.47340262 -1.08153535 - 2 h 1.0000 -0.95260972 -1.31987716 1.28576072 - 3 h 1.0000 0.07555377 3.21090348 0.09057421 - 4 h 1.0000 1.27671486 -1.30943921 -0.98378368 - 5 li 3.0000 1.47746082 -0.00348075 -2.54934203 - 6 li 3.0000 1.10084637 -1.53973598 1.07649671 - 7 li 3.0000 -2.52378023 -0.02165676 1.51662642 - 8 h 1.0000 0.66052600 3.16688112 0.67416247 + 1 li 3.0000 -1.05691539 -1.50271984 -1.04926649 + 2 h 1.0000 -0.93504425 -1.29044685 1.28212439 + 3 h 1.0000 0.11367027 3.20610826 0.12747081 + 4 h 1.0000 1.27210305 -1.27849325 -0.96526450 + 5 li 3.0000 1.41537786 -0.02543068 -2.61909167 + 6 li 3.0000 1.10849222 -1.51127089 1.08516057 + 7 li 3.0000 -2.59314572 -0.04454496 1.45494389 + 8 h 1.0000 0.70020845 3.15699031 0.71288248 Atomic Mass ----------- @@ -114288,13 +179129,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.6983235720 + Effective nuclear repulsion energy (a.u.) 16.6997297789 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.8666256201 -10.1409502073 -3.8674168880 + -4.2096207856 -10.3136342969 -4.2094552241 NWChem DFT Module @@ -114328,9 +179169,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -114354,7 +179195,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -114366,1965 +179207,3177 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1848.8 - Time prior to 1st pass: 1848.8 + Time after variat. SCF: 130.3 + Time prior to 1st pass: 130.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7048917689 -4.64D+01 2.32D-04 3.47D-05 1852.8 - 5.50D-05 3.37D-05 - d= 0,ls=0.0,diis 2 -29.7049089589 -1.72D-05 7.22D-05 4.68D-06 1856.8 - 1.90D-05 4.47D-06 - d= 0,ls=0.0,diis 3 -29.7049123193 -3.36D-06 3.68D-05 2.95D-07 1860.7 - 6.80D-06 2.37D-07 - d= 0,ls=0.0,diis 4 -29.7049123438 -2.45D-08 2.49D-05 2.08D-07 1864.5 - 2.90D-06 9.29D-08 - d= 0,ls=0.0,diis 5 -29.7049127668 -4.23D-07 9.63D-06 3.54D-08 1868.5 - 1.27D-06 1.47D-08 + d= 0,ls=0.0,diis 1 -29.7050203009 -4.64D+01 2.38D-04 3.73D-05 130.6 + 1.78D-04 3.28D-05 + d= 0,ls=0.0,diis 2 -29.7050779109 -5.76D-05 2.23D-04 3.95D-06 130.8 + 4.85D-05 2.91D-06 + d= 0,ls=0.0,diis 3 -29.7050821572 -4.25D-06 9.83D-05 8.27D-07 131.0 + 1.49D-05 6.59D-07 + d= 0,ls=0.0,diis 4 -29.7050827712 -6.14D-07 4.98D-05 4.07D-07 131.3 + 6.03D-06 1.69D-07 + d= 0,ls=0.0,diis 5 -29.7050829231 -1.52D-07 2.72D-05 3.49D-07 131.5 + 3.83D-06 1.37D-07 + d= 0,ls=0.0,diis 6 -29.7050838299 -9.07D-07 7.72D-06 6.47D-09 131.7 + 1.11D-06 3.80D-09 - Total DFT energy = -29.704912766807 - One electron energy = -72.149824670855 - Coulomb energy = 31.582139069129 - Exchange-Corr. energy = -5.835550737124 - Nuclear repulsion energy = 16.698323572043 + Total DFT energy = -29.705083829852 + One electron energy = -72.158243017399 + Coulomb energy = 31.588511876278 + Exchange-Corr. energy = -5.835082467662 + Nuclear repulsion energy = 16.699729778931 - Numeric. integr. density = 15.000003919658 + Numeric. integr. density = 15.000004627857 - Total iterative time = 19.7s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782833D+00 - MO Center= -2.5D+00, -2.1D-02, 1.5D+00, r^2= 1.6D-01 + Vector 1 Occ=1.000000D+00 E=-1.783897D+00 + MO Center= 1.4D+00, -2.5D-02, -2.6D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587140 7 Li s 119 0.435950 7 Li s + 60 0.587065 5 Li s 61 0.435819 5 Li s + 65 0.090759 5 Li s 131 0.038818 7 Li s + 83 -0.036627 5 Li dxx 88 -0.036433 5 Li dzz + 86 -0.035975 5 Li dyy 73 -0.034862 5 Li s - Vector 2 Occ=1.000000D+00 E=-1.782794D+00 - MO Center= 1.5D+00, -2.9D-03, -2.5D+00, r^2= 1.6D-01 + Vector 2 Occ=1.000000D+00 E=-1.783865D+00 + MO Center= -2.6D+00, -4.4D-02, 1.5D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587133 5 Li s 61 0.435975 5 Li s + 118 0.587064 7 Li s 119 0.435839 7 Li s + 123 0.090622 7 Li s 73 0.041046 5 Li s + 131 -0.037400 7 Li s 146 -0.036620 7 Li dzz + 141 -0.036328 7 Li dxx 144 -0.035893 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.765381D+00 + Vector 3 Occ=1.000000D+00 E=-1.764461D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587258 6 Li s 90 0.435358 6 Li s + 89 0.587240 6 Li s 90 0.435396 6 Li s + 94 0.084209 6 Li s 112 -0.039365 6 Li dxx + 117 -0.039259 6 Li dzz 115 -0.034979 6 Li dyy + 102 -0.027439 6 Li s 98 0.025015 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.757883D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.755906D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588097 1 Li s 2 0.431696 1 Li s + 1 0.588079 1 Li s 2 0.431680 1 Li s + 6 0.107804 1 Li s 24 -0.047089 1 Li dxx + 29 -0.047086 1 Li dzz 14 -0.045302 1 Li s + 27 -0.043927 1 Li dyy 10 0.041614 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.666934D-01 - MO Center= 3.7D-01, 3.2D+00, 3.8D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.655686D-01 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247006 3 H s 148 0.247191 8 H s - 149 0.195844 8 H s 42 0.187548 3 H s - 40 0.182550 3 H s 147 0.183111 8 H s - 14 -0.169330 1 Li s + 41 0.247369 3 H s 148 0.247202 8 H s + 149 0.195647 8 H s 42 0.188335 3 H s + 40 0.182388 3 H s 147 0.182915 8 H s + 14 -0.175154 1 Li s 73 0.087701 5 Li s + 131 0.087733 7 Li s 10 -0.025723 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.890759D-01 - MO Center= 7.6D-02, -1.2D+00, 6.6D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.890243D-01 + MO Center= 7.6D-02, -1.2D+00, 6.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.246180 2 H s 52 0.246318 4 H s - 94 0.228544 6 Li s 6 0.194744 1 Li s - 31 0.166780 2 H s 51 0.166816 4 H s + 32 0.250524 2 H s 52 0.250635 4 H s + 94 0.229402 6 Li s 6 0.199743 1 Li s + 31 0.166700 2 H s 51 0.166576 4 H s + 65 0.122606 5 Li s 123 0.122816 7 Li s + 30 0.112104 2 H s 50 0.112013 4 H s - Vector 7 Occ=1.000000D+00 E=-2.599424D-01 - MO Center= 1.0D-01, -1.2D+00, 9.5D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.592255D-01 + MO Center= 1.0D-01, -1.2D+00, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298036 2 H s 52 -0.298000 4 H s - 31 0.187950 2 H s 51 -0.187913 4 H s - 65 -0.160956 5 Li s 123 0.160953 7 Li s + 32 0.302917 2 H s 52 -0.303229 4 H s + 31 0.187523 2 H s 51 -0.187599 4 H s + 65 -0.163197 5 Li s 123 0.163148 7 Li s + 30 0.123197 2 H s 50 -0.123233 4 H s + 61 0.059106 5 Li s 119 -0.059014 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.673328D-01 - MO Center= -1.4D+00, -1.8D-01, -1.4D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.681291D-01 + MO Center= -1.4D+00, -2.4D-01, -1.4D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.402391 1 Li s 10 0.397296 1 Li s - 102 -0.385528 6 Li s 6 0.222952 1 Li s - 65 0.220918 5 Li s 123 0.221632 7 Li s - 98 -0.186773 6 Li s + 14 0.422699 1 Li s 10 0.386640 1 Li s + 102 -0.383972 6 Li s 65 0.228345 5 Li s + 123 0.229266 7 Li s 6 0.216685 1 Li s + 98 -0.188031 6 Li s 66 -0.144468 5 Li px + 126 -0.143304 7 Li pz 94 -0.135571 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.437472D-01 - MO Center= -1.2D+00, 3.5D-01, -1.1D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.442728D-01 + MO Center= -1.2D+00, 2.7D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.471225 5 Li s 131 -0.470940 7 Li s - 69 0.350590 5 Li s 127 -0.350150 7 Li s - 65 0.325081 5 Li s 123 -0.325136 7 Li s - 124 0.150755 7 Li px + 73 0.471477 5 Li s 131 -0.471700 7 Li s + 69 0.341550 5 Li s 127 -0.340292 7 Li s + 65 0.331687 5 Li s 123 -0.331278 7 Li s + 124 0.151190 7 Li px 68 -0.149295 5 Li pz + 33 0.133867 2 H s 53 -0.133979 4 H s - Vector 10 Occ=0.000000D+00 E=-1.309828D-01 - MO Center= 5.2D-01, -1.1D-02, 5.1D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.301919D-01 + MO Center= 4.4D-01, -4.1D-02, 4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.798145 6 Li s 14 -0.382061 1 Li s - 69 0.307353 5 Li s 127 0.306887 7 Li s - 6 -0.249915 1 Li s 94 0.210340 6 Li s - 70 0.178660 5 Li px 130 0.178460 7 Li pz - 65 0.175982 5 Li s 123 0.176625 7 Li s + 102 0.714998 6 Li s 69 0.306415 5 Li s + 127 0.306359 7 Li s 14 -0.267892 1 Li s + 6 -0.254493 1 Li s 94 0.209755 6 Li s + 70 0.179187 5 Li px 130 0.179285 7 Li pz + 123 0.172614 7 Li s 65 0.171263 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.203709D-01 - MO Center= -2.3D-01, -2.5D+00, -2.4D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.208582D-01 + MO Center= -1.9D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.978976 1 Li s 73 -0.974406 5 Li s - 131 -0.975401 7 Li s 98 0.410889 6 Li s - 102 0.292681 6 Li s 16 0.242189 1 Li py - 33 -0.201212 2 H s 53 -0.200402 4 H s - 10 0.182400 1 Li s 15 0.181388 1 Li px + 14 2.054103 1 Li s 73 -0.991305 5 Li s + 131 -0.993329 7 Li s 98 0.452456 6 Li s + 16 0.253897 1 Li py 102 0.232712 6 Li s + 33 -0.218321 2 H s 53 -0.217325 4 H s + 10 0.180333 1 Li s 15 0.171945 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.133746D-01 - MO Center= 6.6D-01, -6.0D-01, 6.4D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.131057D-01 + MO Center= 6.4D-01, -6.5D-01, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.951702 6 Li s 14 -0.892419 1 Li s - 73 -0.517576 5 Li s 131 -0.519402 7 Li s - 10 0.298013 1 Li s 98 0.271795 6 Li s - 99 0.263517 6 Li px 101 0.259776 6 Li pz - 103 -0.253696 6 Li px 105 -0.248915 6 Li pz + 102 1.913098 6 Li s 14 -0.992509 1 Li s + 73 -0.460036 5 Li s 131 -0.449133 7 Li s + 99 0.277280 6 Li px 101 0.275360 6 Li pz + 10 0.271137 1 Li s 103 -0.251498 6 Li px + 105 -0.247289 6 Li pz 94 0.237606 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.127153D-01 - MO Center= 3.2D-01, -3.3D-02, 3.2D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.120842D-01 + MO Center= 2.6D-01, -1.1D-02, 2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.484877 5 Li s 131 -1.483716 7 Li s - 17 0.413021 1 Li pz 33 0.409619 2 H s - 53 -0.409873 4 H s 15 -0.406868 1 Li px - 70 0.344682 5 Li px 130 -0.342923 7 Li pz - 76 0.219806 5 Li pz 101 -0.217532 6 Li pz + 73 1.606310 5 Li s 131 -1.611147 7 Li s + 17 0.456949 1 Li pz 15 -0.452151 1 Li px + 53 -0.412078 4 H s 33 0.409883 2 H s + 70 0.346363 5 Li px 130 -0.346453 7 Li pz + 76 0.241658 5 Li pz 132 -0.239817 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.386821D-02 - MO Center= 7.2D-01, -5.4D-01, 6.9D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-9.376660D-02 + MO Center= 6.9D-01, -5.2D-01, 6.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.401487 1 Li s 102 -2.080830 6 Li s - 150 -0.797415 8 H s 43 0.724145 3 H s - 100 -0.551098 6 Li py 104 -0.532460 6 Li py - 15 0.391323 1 Li px 17 0.384376 1 Li pz - 103 0.343745 6 Li px 105 0.335802 6 Li pz + 14 2.506336 1 Li s 102 -2.290193 6 Li s + 150 -0.759814 8 H s 43 0.701493 3 H s + 100 -0.555314 6 Li py 104 -0.519429 6 Li py + 15 0.410491 1 Li px 17 0.404896 1 Li pz + 103 0.365893 6 Li px 105 0.357539 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.276829D-02 - MO Center= -4.7D-01, -1.3D+00, -4.5D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.298791D-02 + MO Center= -5.2D-01, -1.3D+00, -4.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.442699 7 Li py 71 0.439175 5 Li py - 131 0.355247 7 Li s 73 -0.340874 5 Li s - 133 -0.274237 7 Li py 75 0.272161 5 Li py - 33 -0.268655 2 H s 53 0.266312 4 H s - 99 -0.248415 6 Li px 101 0.248321 6 Li pz + 129 -0.440586 7 Li py 71 0.434902 5 Li py + 33 -0.289947 2 H s 53 0.287592 4 H s + 133 -0.255285 7 Li py 75 0.251585 5 Li py + 99 -0.250656 6 Li px 101 0.250727 6 Li pz + 131 0.247498 7 Li s 73 -0.231907 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.391970D-02 - MO Center= -8.0D-02, 1.2D+00, -6.6D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.369947D-02 + MO Center= -1.1D-01, 1.2D+00, -9.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.677266 5 Li s 131 -0.673179 7 Li s - 69 0.632759 5 Li s 127 0.634713 7 Li s - 150 -0.621087 8 H s 10 -0.572470 1 Li s - 16 0.480786 1 Li py 43 0.443300 3 H s - 71 -0.417951 5 Li py 129 -0.418563 7 Li py + 73 0.689538 5 Li s 131 0.687987 7 Li s + 10 0.610331 1 Li s 69 -0.594892 5 Li s + 127 -0.596882 7 Li s 150 0.591285 8 H s + 16 -0.471507 1 Li py 102 -0.422228 6 Li s + 43 -0.418298 3 H s 98 -0.414825 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.809200D-02 - MO Center= -4.0D-01, -8.2D-01, -4.0D-01, r^2= 3.8D+01 + Vector 17 Occ=0.000000D+00 E=-7.838207D-02 + MO Center= -4.2D-01, -7.5D-01, -4.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.574379 1 Li s 73 -1.213041 5 Li s - 131 -1.202380 7 Li s 33 -1.055243 2 H s - 53 -1.054531 4 H s 69 0.677745 5 Li s - 127 0.678606 7 Li s 128 0.610935 7 Li px - 72 0.605112 5 Li pz 10 0.594415 1 Li s + 14 2.315097 1 Li s 73 -1.071965 5 Li s + 131 -1.063279 7 Li s 33 -1.023271 2 H s + 53 -1.023867 4 H s 69 0.679807 5 Li s + 127 0.680361 7 Li s 128 0.611167 7 Li px + 72 0.606021 5 Li pz 74 0.482250 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.430170D-02 - MO Center= 5.8D-01, -7.6D-01, 5.8D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.439024D-02 + MO Center= 5.7D-01, -7.5D-01, 5.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.476613 2 H s 53 -1.479794 4 H s - 101 -0.708905 6 Li pz 99 0.696934 6 Li px - 72 0.626479 5 Li pz 128 -0.616198 7 Li px - 69 0.591720 5 Li s 127 -0.585752 7 Li s - 103 0.577270 6 Li px 105 -0.574965 6 Li pz + 33 1.489409 2 H s 53 -1.488235 4 H s + 101 -0.722398 6 Li pz 99 0.711992 6 Li px + 72 0.630231 5 Li pz 128 -0.619883 7 Li px + 69 0.592232 5 Li s 127 -0.587351 7 Li s + 103 0.546815 6 Li px 105 -0.547973 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.269004D-02 - MO Center= -7.4D-01, -1.3D+00, -7.5D-01, r^2= 4.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.219469D-02 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.467393 1 Li s 102 -5.181435 6 Li s - 73 -3.085377 5 Li s 131 -3.090229 7 Li s - 98 1.007986 6 Li s 15 0.887985 1 Li px - 17 0.876507 1 Li pz 103 0.788888 6 Li px - 105 0.787822 6 Li pz 150 -0.729738 8 H s + 14 11.830680 1 Li s 102 -6.023487 6 Li s + 73 -2.703889 5 Li s 131 -2.710726 7 Li s + 103 0.925627 6 Li px 105 0.919544 6 Li pz + 15 0.846760 1 Li px 16 0.845972 1 Li py + 17 0.835377 1 Li pz 150 -0.815261 8 H s - Vector 20 Occ=0.000000D+00 E=-7.120293D-02 - MO Center= -1.3D+00, 7.9D-01, -1.3D+00, r^2= 4.3D+01 + Vector 20 Occ=0.000000D+00 E=-7.083357D-02 + MO Center= -1.1D+00, 5.5D-01, -1.1D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.302479 6 Li s 73 -3.503319 5 Li s - 131 -3.504933 7 Li s 104 1.100610 6 Li py - 98 0.968261 6 Li s 43 -0.945470 3 H s - 150 0.884176 8 H s 103 -0.756327 6 Li px - 105 -0.745274 6 Li pz 76 -0.711968 5 Li pz + 73 4.137712 5 Li s 131 4.133144 7 Li s + 102 -3.937481 6 Li s 14 -3.194612 1 Li s + 98 -1.057734 6 Li s 104 -1.024144 6 Li py + 43 0.888300 3 H s 76 0.781482 5 Li pz + 132 0.774917 7 Li px 150 -0.765665 8 H s - Vector 21 Occ=0.000000D+00 E=-6.666729D-02 - MO Center= -2.9D-01, -2.0D+00, -3.0D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.624736D-02 + MO Center= -6.1D-02, -1.9D+00, -9.3D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.385414 1 Li s 102 -2.790696 6 Li s - 73 -1.028565 5 Li s 131 -1.013416 7 Li s - 10 0.902283 1 Li s 16 0.824007 1 Li py - 104 -0.810256 6 Li py 74 0.721402 5 Li px - 134 0.711453 7 Li pz 150 -0.621531 8 H s + 14 3.564431 1 Li s 102 -3.128320 6 Li s + 73 -0.935304 5 Li s 131 -0.904998 7 Li s + 16 0.824712 1 Li py 104 -0.828430 6 Li py + 10 0.810901 1 Li s 74 0.722410 5 Li px + 150 -0.714296 8 H s 134 0.703160 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.576499D-02 - MO Center= -1.8D+00, 1.8D+00, -1.8D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.566028D-02 + MO Center= -2.1D+00, 1.5D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.088319 5 Li s 131 -2.088380 7 Li s - 69 -1.378072 5 Li s 127 1.376214 7 Li s - 74 -0.687223 5 Li px 134 0.688212 7 Li pz - 133 -0.419095 7 Li py 75 0.416165 5 Li py - 71 0.369626 5 Li py 129 -0.368826 7 Li py + 131 -2.205555 7 Li s 73 2.187237 5 Li s + 69 -1.396746 5 Li s 127 1.395552 7 Li s + 134 0.810039 7 Li pz 74 -0.801531 5 Li px + 71 0.362606 5 Li py 129 -0.358591 7 Li py + 75 0.341587 5 Li py 133 -0.341467 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.301284D-02 - MO Center= 3.9D-01, 4.3D-01, 4.0D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.310972D-02 + MO Center= 4.6D-01, 6.3D-01, 4.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.506281 6 Li pz 103 1.480543 6 Li px - 17 1.298904 1 Li pz 15 -1.279593 1 Li px - 132 1.083102 7 Li px 76 -1.075862 5 Li pz - 74 -1.043249 5 Li px 134 1.041205 7 Li pz - 101 -0.812163 6 Li pz 99 0.797883 6 Li px + 105 -1.432531 6 Li pz 103 1.412241 6 Li px + 17 1.253926 1 Li pz 15 -1.236636 1 Li px + 76 -1.074564 5 Li pz 132 1.077372 7 Li px + 73 -1.006294 5 Li s 131 0.956527 7 Li s + 134 0.870472 7 Li pz 74 -0.862027 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.055379D-02 - MO Center= -2.4D-01, 1.1D+00, -2.4D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.016409D-02 + MO Center= -5.1D-01, 1.2D+00, -5.2D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.229294 1 Li s 73 -7.366412 5 Li s - 131 -7.356650 7 Li s 10 4.081292 1 Li s - 76 -1.871479 5 Li pz 132 -1.853771 7 Li px - 134 1.625950 7 Li pz 74 1.602930 5 Li px - 69 -1.411838 5 Li s 127 -1.408127 7 Li s + 14 13.593969 1 Li s 73 -7.230906 5 Li s + 131 -7.228290 7 Li s 10 4.218673 1 Li s + 76 -1.895656 5 Li pz 132 -1.883839 7 Li px + 134 1.562289 7 Li pz 74 1.543629 5 Li px + 69 -1.481266 5 Li s 127 -1.481227 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.801056D-02 - MO Center= 1.2D+00, -1.8D+00, 1.2D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.739770D-02 + MO Center= 1.1D+00, -1.8D+00, 1.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.620481 1 Li s 73 -4.393804 5 Li s - 131 -4.383299 7 Li s 98 -2.084166 6 Li s - 16 1.230658 1 Li py 33 0.912794 2 H s - 53 0.914139 4 H s 134 0.858480 7 Li pz - 74 0.849015 5 Li px 103 0.804279 6 Li px + 14 8.173662 1 Li s 73 -5.488038 5 Li s + 131 -5.479166 7 Li s 102 2.863258 6 Li s + 98 -1.877706 6 Li s 16 1.542602 1 Li py + 134 1.054456 7 Li pz 74 1.041912 5 Li px + 33 0.888386 2 H s 53 0.890907 4 H s - Vector 26 Occ=0.000000D+00 E=-5.465222D-02 - MO Center= -9.9D-01, -6.2D-02, -1.0D+00, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.462815D-02 + MO Center= -6.1D-01, -2.3D-01, -6.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.789582 6 Li s 14 -9.543253 1 Li s - 131 -7.238549 7 Li s 73 -6.829643 5 Li s - 105 -4.028387 6 Li pz 103 -3.877223 6 Li px - 15 -3.531785 1 Li px 17 -2.946225 1 Li pz - 98 2.385291 6 Li s 16 2.308394 1 Li py + 102 23.371769 6 Li s 14 -10.252955 1 Li s + 131 -6.602736 7 Li s 73 -6.331975 5 Li s + 105 -4.005496 6 Li pz 103 -3.981275 6 Li px + 15 -3.440406 1 Li px 17 -3.125032 1 Li pz + 98 2.658122 6 Li s 10 -2.488574 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.428634D-02 - MO Center= -1.2D+00, -2.6D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.383541D-02 + MO Center= -1.2D+00, -2.8D+00, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.309662 1 Li pz 15 -3.804528 1 Li px - 73 3.556867 5 Li s 131 -2.551141 7 Li s - 103 1.943787 6 Li px 102 -1.657441 6 Li s - 105 -1.421448 6 Li pz 132 1.130944 7 Li px - 76 -0.939629 5 Li pz 128 0.714220 7 Li px + 17 -4.491875 1 Li pz 73 -4.273563 5 Li s + 15 4.214485 1 Li px 131 3.796306 7 Li s + 103 -1.700093 6 Li px 105 1.458120 6 Li pz + 132 -0.900492 7 Li px 76 0.801577 5 Li pz + 102 0.791512 6 Li s 74 0.689146 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.834873D-02 - MO Center= 7.0D-01, -1.7D+00, 7.0D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.789241D-02 + MO Center= 4.9D-01, -1.5D+00, 5.1D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.797182 1 Li s 102 -5.410138 6 Li s - 104 1.307367 6 Li py 75 -1.103445 5 Li py - 133 -1.097978 7 Li py 16 1.087409 1 Li py - 150 -1.036015 8 H s 98 -0.965389 6 Li s - 43 0.794780 3 H s 132 0.732643 7 Li px + 102 6.016592 6 Li s 14 -3.144643 1 Li s + 73 -1.626990 5 Li s 131 -1.556242 7 Li s + 75 1.145739 5 Li py 133 1.150567 7 Li py + 104 -1.137313 6 Li py 98 1.046030 6 Li s + 76 -1.023615 5 Li pz 132 -1.024115 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.776854D-02 - MO Center= -2.0D-01, -1.3D+00, -2.3D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.757178D-02 + MO Center= -1.9D-01, -1.3D+00, -2.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.129283 5 Li py 133 -1.133288 7 Li py - 76 1.044718 5 Li pz 132 -1.046106 7 Li px - 134 1.030749 7 Li pz 74 -1.017459 5 Li px - 15 0.895698 1 Li px 17 -0.889527 1 Li pz - 131 -0.837649 7 Li s 73 0.747376 5 Li s + 15 1.524048 1 Li px 17 -1.529571 1 Li pz + 75 1.315382 5 Li py 133 -1.306210 7 Li py + 132 -0.943099 7 Li px 76 0.925216 5 Li pz + 134 0.799907 7 Li pz 74 -0.790592 5 Li px + 73 -0.645442 5 Li s 69 -0.571397 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.642887D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.581866D-02 + MO Center= -1.5D+00, -2.0D+00, -1.4D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.596299 1 Li s 73 -9.808910 5 Li s - 131 -9.810929 7 Li s 16 4.091737 1 Li py - 15 2.922414 1 Li px 17 2.915553 1 Li pz - 76 -2.202006 5 Li pz 132 -2.181125 7 Li px - 102 1.820506 6 Li s 104 1.053138 6 Li py + 14 19.679333 1 Li s 131 -9.007303 7 Li s + 73 -8.952299 5 Li s 16 4.242160 1 Li py + 15 2.998276 1 Li px 17 3.012777 1 Li pz + 76 -2.019793 5 Li pz 132 -2.001874 7 Li px + 33 -1.018931 2 H s 53 -1.014786 4 H s - Vector 31 Occ=0.000000D+00 E=-3.809437D-02 - MO Center= -3.3D-01, -1.2D+00, -3.3D-01, r^2= 6.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.831342D-02 + MO Center= -4.5D-01, -1.2D+00, -4.6D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.512673 5 Li s 131 -27.502395 7 Li s - 17 9.934970 1 Li pz 15 -9.792230 1 Li px - 134 4.855161 7 Li pz 74 -4.815223 5 Li px - 75 -3.952323 5 Li py 133 3.921407 7 Li py - 69 2.811717 5 Li s 127 -2.810391 7 Li s + 73 28.765834 5 Li s 131 -28.879608 7 Li s + 17 10.464321 1 Li pz 15 -10.309637 1 Li px + 134 5.003644 7 Li pz 74 -4.944015 5 Li px + 75 -4.112867 5 Li py 133 4.096274 7 Li py + 69 2.926256 5 Li s 127 -2.926664 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.691830D-02 - MO Center= 3.8D-01, -1.4D+00, 3.9D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.597346D-02 + MO Center= 3.7D-01, -1.5D+00, 3.7D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.893774 1 Li s 73 -21.195214 5 Li s - 131 -21.275217 7 Li s 102 15.318514 6 Li s - 76 -3.925844 5 Li pz 132 -3.898070 7 Li px - 134 3.185849 7 Li pz 74 3.091361 5 Li px - 75 2.871225 5 Li py 133 2.851198 7 Li py + 14 24.765291 1 Li s 73 -19.376328 5 Li s + 131 -19.238106 7 Li s 102 14.448994 6 Li s + 76 -3.932565 5 Li pz 132 -3.888176 7 Li px + 104 2.875906 6 Li py 75 2.601886 5 Li py + 134 2.572831 7 Li pz 133 2.550663 7 Li py - Vector 33 Occ=0.000000D+00 E=-3.397949D-02 - MO Center= -7.5D-01, -6.8D-01, -7.4D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-3.341296D-02 + MO Center= -1.0D+00, -5.6D-01, -1.0D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.499987 1 Li s 102 -15.309991 6 Li s - 73 -11.574896 5 Li s 131 -11.622748 7 Li s - 16 5.828363 1 Li py 74 4.145779 5 Li px - 134 4.148128 7 Li pz 104 -2.387727 6 Li py - 15 2.283906 1 Li px 17 2.292337 1 Li pz + 14 46.107369 1 Li s 131 -15.561292 7 Li s + 73 -15.367669 5 Li s 102 -13.991838 6 Li s + 16 6.482974 1 Li py 134 4.583773 7 Li pz + 74 4.554329 5 Li px 17 2.501695 1 Li pz + 15 2.459990 1 Li px 104 -1.815714 6 Li py - Vector 34 Occ=0.000000D+00 E=-3.123792D-02 - MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.093010D-02 + MO Center= 1.6D+00, -1.9D+00, 1.6D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.195219 6 Li pz 103 4.151110 6 Li px - 74 -2.711288 5 Li px 134 2.705457 7 Li pz - 17 2.127199 1 Li pz 15 -2.057573 1 Li px - 101 1.439199 6 Li pz 99 -1.420466 6 Li px - 53 1.244783 4 H s 33 -1.232332 2 H s + 103 -4.415465 6 Li px 105 4.433548 6 Li pz + 73 4.300921 5 Li s 131 -4.210496 7 Li s + 74 2.079807 5 Li px 134 -2.088420 7 Li pz + 132 -1.640208 7 Li px 76 1.602150 5 Li pz + 101 -1.284959 6 Li pz 99 1.268243 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.823031D-02 - MO Center= -1.0D+00, -9.7D-01, -1.0D+00, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.735165D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.173282 1 Li s 102 -25.768689 6 Li s - 73 -9.729566 5 Li s 131 -7.956013 7 Li s - 15 7.546043 1 Li px 17 7.038800 1 Li pz - 103 5.101717 6 Li px 105 4.849863 6 Li pz - 10 -2.874328 1 Li s 76 -1.892379 5 Li pz + 14 45.708965 1 Li s 102 -26.777075 6 Li s + 73 -11.003300 5 Li s 15 7.963072 1 Li px + 131 -7.242074 7 Li s 17 7.010196 1 Li pz + 103 5.221549 6 Li px 105 4.795984 6 Li pz + 10 -2.511327 1 Li s 76 -2.271988 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.761302D-02 - MO Center= -1.2D+00, 1.1D+00, -1.2D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.698009D-02 + MO Center= -1.1D+00, 1.1D+00, -1.1D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -30.760061 7 Li s 73 30.364737 5 Li s - 17 6.716189 1 Li pz 15 -6.238678 1 Li px - 132 -6.175375 7 Li px 76 6.132528 5 Li pz - 75 -4.228805 5 Li py 133 4.209448 7 Li py - 134 4.080880 7 Li pz 74 -3.930044 5 Li px + 131 -28.790622 7 Li s 73 27.646185 5 Li s + 17 6.658408 1 Li pz 132 -6.039415 7 Li px + 76 5.835963 5 Li pz 15 -5.594331 1 Li px + 134 3.831871 7 Li pz 133 3.779778 7 Li py + 75 -3.741739 5 Li py 74 -3.631059 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.397026D-02 - MO Center= 8.3D-01, -4.9D-01, 8.0D-01, r^2= 6.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.319734D-02 + MO Center= 1.2D-01, -2.4D-03, 1.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.820285 6 Li s 10 7.449955 1 Li s - 73 -6.607313 5 Li s 131 -6.610773 7 Li s - 69 -4.699643 5 Li s 127 -4.683615 7 Li s - 103 -2.631839 6 Li px 14 2.584265 1 Li s - 105 -2.585160 6 Li pz 98 -2.546237 6 Li s + 14 19.103980 1 Li s 10 10.211839 1 Li s + 131 -6.927311 7 Li s 73 -6.873027 5 Li s + 102 -5.350865 6 Li s 69 -4.650879 5 Li s + 127 -4.646922 7 Li s 98 -3.674591 6 Li s + 12 2.684170 1 Li py 16 2.177507 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.288936D-02 - MO Center= 9.9D-01, -8.7D-01, 9.5D-01, r^2= 6.2D+01 + Vector 38 Occ=0.000000D+00 E=-2.204514D-02 + MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 43.025226 6 Li s 14 -38.897908 1 Li s - 103 -7.694847 6 Li px 105 -7.570179 6 Li pz - 10 -7.203733 1 Li s 15 -5.029323 1 Li px - 17 -4.997823 1 Li pz 33 2.482666 2 H s - 53 2.486195 4 H s 104 2.400231 6 Li py + 102 45.931816 6 Li s 14 -34.080077 1 Li s + 103 -8.456049 6 Li px 105 -8.317890 6 Li pz + 73 -5.708102 5 Li s 131 -5.575739 7 Li s + 15 -4.557357 1 Li px 17 -4.539924 1 Li pz + 10 -4.144442 1 Li s 33 2.807262 2 H s - Vector 39 Occ=0.000000D+00 E=-1.980894D-02 - MO Center= -7.5D-02, 1.3D+00, -7.6D-02, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.914893D-02 + MO Center= -2.0D-01, 1.5D+00, -1.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.942706 7 Li s 73 14.836136 5 Li s - 17 6.963033 1 Li pz 15 -6.796950 1 Li px - 69 -5.045267 5 Li s 127 5.051008 7 Li s - 13 -3.206389 1 Li pz 75 -3.196029 5 Li py - 11 3.167091 1 Li px 133 3.178639 7 Li py + 131 -18.101119 7 Li s 73 17.947175 5 Li s + 17 7.984671 1 Li pz 15 -7.813361 1 Li px + 69 -5.014298 5 Li s 127 5.035358 7 Li s + 75 -3.649263 5 Li py 133 3.630819 7 Li py + 134 3.449950 7 Li pz 74 -3.371029 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.873514D-02 - MO Center= 9.8D-01, -4.0D-01, 9.7D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.807842D-02 + MO Center= 8.7D-01, -2.0D-01, 8.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.872428 1 Li s 102 -21.114057 6 Li s - 73 -13.395934 5 Li s 131 -13.390309 7 Li s - 98 -8.150709 6 Li s 16 5.414777 1 Li py - 15 5.200182 1 Li px 17 5.087053 1 Li pz - 74 3.304845 5 Li px 134 3.315366 7 Li pz + 14 47.809137 1 Li s 102 -20.733897 6 Li s + 73 -13.603189 5 Li s 131 -13.582678 7 Li s + 98 -7.509722 6 Li s 16 5.799573 1 Li py + 15 4.647511 1 Li px 17 4.530056 1 Li pz + 74 3.409885 5 Li px 134 3.419663 7 Li pz - Vector 41 Occ=0.000000D+00 E=-1.364749D-02 - MO Center= -6.5D-01, 4.5D-01, -6.4D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.419469D-02 + MO Center= -5.6D-01, 2.6D-01, -5.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.487407 6 Li s 73 -10.136802 5 Li s - 131 -10.059177 7 Li s 98 4.375280 6 Li s - 43 3.197454 3 H s 103 -3.010691 6 Li px - 105 -2.975166 6 Li pz 14 -2.113059 1 Li s - 15 -2.074875 1 Li px 17 -2.044370 1 Li pz + 102 19.910150 6 Li s 73 -8.813257 5 Li s + 131 -8.708713 7 Li s 98 5.251987 6 Li s + 43 3.290419 3 H s 14 -3.152961 1 Li s + 103 -2.648291 6 Li px 105 -2.625662 6 Li pz + 15 -2.213933 1 Li px 17 -2.189848 1 Li pz - Vector 42 Occ=0.000000D+00 E= 9.565707D-04 - MO Center= -4.6D-01, -1.6D+00, -4.7D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.481243D-03 + MO Center= -4.6D-01, -1.6D+00, -4.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.662402 7 Li s 73 12.564275 5 Li s - 17 6.395465 1 Li pz 15 -6.244364 1 Li px - 75 -2.181876 5 Li py 133 2.186962 7 Li py - 53 2.106608 4 H s 33 -2.094385 2 H s - 134 1.623305 7 Li pz 74 -1.591011 5 Li px + 131 -13.093990 7 Li s 73 13.015134 5 Li s + 17 6.813383 1 Li pz 15 -6.642968 1 Li px + 75 -2.309493 5 Li py 133 2.318033 7 Li py + 33 -1.738614 2 H s 53 1.738541 4 H s + 134 1.601307 7 Li pz 74 -1.573246 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.911071D-03 - MO Center= -1.9D-01, -7.0D-01, -1.9D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 4.513842D-03 + MO Center= -3.3D-01, -5.0D-01, -3.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.181523 1 Li s 73 -6.654314 5 Li s - 131 -6.654669 7 Li s 10 6.547401 1 Li s - 102 5.317889 6 Li s 69 -4.896349 5 Li s - 127 -4.897120 7 Li s 98 -3.086857 6 Li s - 16 2.565977 1 Li py 33 2.376127 2 H s + 10 5.385154 1 Li s 69 -4.366866 5 Li s + 127 -4.367963 7 Li s 102 4.331679 6 Li s + 131 -2.814838 7 Li s 73 -2.662286 5 Li s + 98 -2.409707 6 Li s 14 2.215204 1 Li s + 53 2.181596 4 H s 33 2.160355 2 H s - Vector 44 Occ=0.000000D+00 E= 5.893006D-03 - MO Center= -1.9D-01, -1.5D-01, -1.8D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 6.544474D-03 + MO Center= -1.7D-02, -5.6D-01, -9.1D-03, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.908914 1 Li s 73 -15.324152 5 Li s - 131 -15.191980 7 Li s 102 3.249342 6 Li s - 98 -3.197939 6 Li s 76 -3.123093 5 Li pz - 132 -3.088867 7 Li px 16 2.580380 1 Li py - 10 2.551795 1 Li s 134 2.501994 7 Li pz + 14 31.307879 1 Li s 73 -17.299243 5 Li s + 131 -17.216551 7 Li s 98 -4.751946 6 Li s + 10 4.585786 1 Li s 102 4.298107 6 Li s + 16 3.576070 1 Li py 76 -3.415412 5 Li pz + 132 -3.380027 7 Li px 134 2.735231 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.175799D-02 - MO Center= -9.8D-01, -1.7D+00, -9.7D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.247844D-02 + MO Center= -9.3D-01, -1.0D+00, -9.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.631622 5 Li s 131 -5.580759 7 Li s - 33 -4.173682 2 H s 53 4.149640 4 H s - 13 1.746169 1 Li pz 11 -1.719198 1 Li px - 105 1.652253 6 Li pz 103 -1.601718 6 Li px - 75 -1.149368 5 Li py 133 1.145061 7 Li py + 69 1.347489 5 Li s 127 -1.306567 7 Li s + 11 -1.201343 1 Li px 13 1.185268 1 Li pz + 72 1.162752 5 Li pz 128 -1.129804 7 Li px + 105 0.878691 6 Li pz 133 0.833333 7 Li py + 75 -0.827766 5 Li py 103 -0.802441 6 Li px - Vector 46 Occ=0.000000D+00 E= 1.306890D-02 - MO Center= -2.6D-01, -6.7D-01, -2.9D-01, r^2= 3.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.488059D-02 + MO Center= 2.4D-01, 5.0D-01, 4.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.089480 5 Li s 131 -5.955215 7 Li s - 33 -4.177713 2 H s 53 4.188886 4 H s - 69 -2.593214 5 Li s 127 2.504386 7 Li s - 76 1.277890 5 Li pz 15 -1.240789 1 Li px - 132 -1.222146 7 Li px 17 1.189853 1 Li pz + 10 9.087636 1 Li s 14 -8.414224 1 Li s + 73 6.783654 5 Li s 98 -3.909753 6 Li s + 131 3.900250 7 Li s 69 -3.768330 5 Li s + 127 -3.200415 7 Li s 13 2.666569 1 Li pz + 11 2.368254 1 Li px 12 1.967328 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.505699D-02 - MO Center= 1.7D-01, 4.4D-01, 1.7D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.517561D-02 + MO Center= -4.1D-01, -1.5D+00, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.730597 1 Li s 14 -6.826621 1 Li s - 131 6.022490 7 Li s 73 5.968449 5 Li s - 102 -4.290569 6 Li s 98 -3.467326 6 Li s - 127 -3.371587 7 Li s 69 -3.310331 5 Li s - 11 2.607834 1 Li px 13 2.563287 1 Li pz + 131 11.644032 7 Li s 73 -10.225297 5 Li s + 33 6.329010 2 H s 53 -6.318084 4 H s + 127 -2.759991 7 Li s 132 2.168881 7 Li px + 17 -2.136414 1 Li pz 69 1.882681 5 Li s + 15 1.782672 1 Li px 76 -1.752124 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.167426D-02 - MO Center= -8.1D-01, -4.9D-01, -8.1D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.172988D-02 + MO Center= -9.4D-01, -5.3D-01, -9.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.225884 1 Li s 131 -6.323046 7 Li s - 73 -6.228139 5 Li s 98 -4.432780 6 Li s - 102 4.393526 6 Li s 16 2.315322 1 Li py - 69 -2.227719 5 Li s 127 -2.219010 7 Li s - 15 2.152997 1 Li px 17 2.157517 1 Li pz + 14 12.195216 1 Li s 131 -6.297625 7 Li s + 73 -6.213053 5 Li s 98 -4.183112 6 Li s + 16 2.540753 1 Li py 15 2.395957 1 Li px + 17 2.397998 1 Li pz 102 2.375061 6 Li s + 69 -2.360039 5 Li s 127 -2.352989 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.717451D-02 - MO Center= 2.5D-01, -1.0D+00, 2.6D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.757103D-02 + MO Center= 2.6D-01, -9.6D-01, 2.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.266460 6 Li s 98 -13.306236 6 Li s - 14 -10.314812 1 Li s 131 -6.019676 7 Li s - 73 -5.866158 5 Li s 10 5.243738 1 Li s - 103 -3.653397 6 Li px 105 -3.563418 6 Li pz - 33 2.826955 2 H s 99 2.810110 6 Li px + 102 22.980475 6 Li s 14 -13.542375 1 Li s + 98 -13.096632 6 Li s 10 4.967858 1 Li s + 131 -4.790245 7 Li s 73 -4.718019 5 Li s + 103 -3.763988 6 Li px 105 -3.697289 6 Li pz + 15 -2.775322 1 Li px 33 2.780362 2 H s - Vector 50 Occ=0.000000D+00 E= 2.894052D-02 - MO Center= 3.0D-01, -7.7D-01, 3.0D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.814348D-02 + MO Center= 1.5D-01, -6.7D-01, 1.6D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.527565 5 Li s 131 -7.451969 7 Li s - 105 2.756856 6 Li pz 103 -2.700912 6 Li px - 69 -2.610518 5 Li s 127 2.604431 7 Li s - 101 -2.042282 6 Li pz 99 1.983245 6 Li px - 76 1.900064 5 Li pz 132 -1.902171 7 Li px + 73 6.356773 5 Li s 131 -6.348425 7 Li s + 105 2.569678 6 Li pz 103 -2.553541 6 Li px + 127 2.307731 7 Li s 69 -2.295292 5 Li s + 101 -1.956139 6 Li pz 99 1.914021 6 Li px + 132 -1.769524 7 Li px 76 1.752930 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.676155D-02 - MO Center= -4.9D-01, -3.7D-01, -3.9D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.594133D-02 + MO Center= -4.6D-01, -3.9D-01, -4.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.419141 1 Li s 131 -5.273730 7 Li s - 10 -5.224650 1 Li s 33 4.362445 2 H s - 53 4.177168 4 H s 73 -3.487828 5 Li s - 98 2.442209 6 Li s 69 -2.117693 5 Li s - 100 1.893561 6 Li py 127 -1.838447 7 Li s + 14 8.690489 1 Li s 10 -4.962654 1 Li s + 131 -4.824844 7 Li s 33 4.251387 2 H s + 73 -4.251744 5 Li s 53 4.199192 4 H s + 98 2.389701 6 Li s 69 -2.068428 5 Li s + 127 -1.979035 7 Li s 100 1.851231 6 Li py - Vector 52 Occ=0.000000D+00 E= 3.712145D-02 - MO Center= -6.1D-01, -2.8D-02, -6.8D-01, r^2= 4.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.679266D-02 + MO Center= -6.3D-01, -1.2D-01, -6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.032361 5 Li s 131 -25.721560 7 Li s - 17 7.312041 1 Li pz 15 -7.208409 1 Li px - 127 4.037044 7 Li s 74 -3.999043 5 Li px - 134 3.979309 7 Li pz 69 -3.910974 5 Li s - 75 -3.331462 5 Li py 76 3.249559 5 Li pz + 73 25.556261 5 Li s 131 -25.490533 7 Li s + 17 7.392553 1 Li pz 15 -7.280651 1 Li px + 127 4.052198 7 Li s 69 -4.000342 5 Li s + 134 3.783114 7 Li pz 74 -3.739050 5 Li px + 76 3.340720 5 Li pz 132 -3.306303 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.019119D-02 - MO Center= -5.1D-01, -2.0D+00, -5.1D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.047861D-02 + MO Center= -3.8D-01, -1.9D+00, -3.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.852232 1 Li s 73 -13.266765 5 Li s - 102 -13.288122 6 Li s 131 -13.292315 7 Li s - 10 -5.967271 1 Li s 15 4.092320 1 Li px - 17 4.047462 1 Li pz 16 2.948551 1 Li py - 134 2.531405 7 Li pz 74 2.498523 5 Li px + 14 41.043244 1 Li s 102 -14.307355 6 Li s + 73 -12.904339 5 Li s 131 -12.890713 7 Li s + 10 -4.845811 1 Li s 15 3.850550 1 Li px + 17 3.798671 1 Li pz 16 3.093309 1 Li py + 98 -2.842438 6 Li s 33 2.658178 2 H s - Vector 54 Occ=0.000000D+00 E= 4.934915D-02 - MO Center= -4.2D-01, -9.5D-01, -4.1D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.941755D-02 + MO Center= -5.5D-01, -1.1D+00, -5.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.357767 1 Li s 10 -11.121437 1 Li s - 73 -8.859229 5 Li s 131 -8.861139 7 Li s - 69 4.791227 5 Li s 127 4.799091 7 Li s - 33 -3.100813 2 H s 53 -3.104281 4 H s - 16 2.703152 1 Li py 98 2.210326 6 Li s + 14 22.614210 1 Li s 10 -12.056230 1 Li s + 73 -10.094306 5 Li s 131 -10.100382 7 Li s + 69 4.855314 5 Li s 127 4.865553 7 Li s + 16 3.022614 1 Li py 33 -2.926566 2 H s + 53 -2.934094 4 H s 98 2.364474 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.345379D-02 - MO Center= -7.8D-01, -6.5D-01, -7.7D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.437867D-02 + MO Center= -8.1D-01, -6.9D-01, -8.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.712345 1 Li s 102 -9.128284 6 Li s - 98 4.017368 6 Li s 127 -3.194052 7 Li s - 69 -3.085166 5 Li s 10 3.038547 1 Li s - 12 2.946058 1 Li py 15 2.450153 1 Li px - 17 2.341038 1 Li pz 53 -2.059382 4 H s + 14 13.000939 1 Li s 102 -9.799390 6 Li s + 98 3.844400 6 Li s 10 3.498557 1 Li s + 127 -3.313833 7 Li s 69 -3.227828 5 Li s + 12 3.134189 1 Li py 15 2.550327 1 Li px + 17 2.462579 1 Li pz 53 -1.985242 4 H s - Vector 56 Occ=0.000000D+00 E= 5.787535D-02 - MO Center= 2.8D-01, -5.7D-01, 2.6D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.896106D-02 + MO Center= 3.2D-01, -5.0D-01, 3.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.638445 7 Li s 73 10.564293 5 Li s - 33 -4.723593 2 H s 53 4.641057 4 H s - 69 -3.606573 5 Li s 127 3.533227 7 Li s - 17 2.228874 1 Li pz 76 2.177707 5 Li pz - 132 -2.164025 7 Li px 15 -2.135692 1 Li px + 131 -11.111779 7 Li s 73 11.003340 5 Li s + 33 -4.661729 2 H s 53 4.603393 4 H s + 69 -3.942014 5 Li s 127 3.884291 7 Li s + 17 2.598841 1 Li pz 15 -2.499423 1 Li px + 76 2.210691 5 Li pz 132 -2.203108 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.794423D-02 - MO Center= -6.3D-01, -1.1D+00, -6.3D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.953488D-02 + MO Center= -5.9D-01, -1.1D+00, -5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.082432 2 H s 53 8.080802 4 H s - 14 -6.764092 1 Li s 127 -3.108384 7 Li s - 69 -3.092084 5 Li s 98 -2.962961 6 Li s - 73 2.545238 5 Li s 131 2.528929 7 Li s - 102 2.088543 6 Li s 10 -1.848728 1 Li s + 33 8.232169 2 H s 53 8.238710 4 H s + 14 -6.560359 1 Li s 98 -3.405618 6 Li s + 127 -2.950203 7 Li s 69 -2.917728 5 Li s + 131 2.533647 7 Li s 73 2.519684 5 Li s + 10 -1.945740 1 Li s 102 1.904027 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.073137D-02 - MO Center= -8.6D-01, -8.8D-01, -8.6D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.201363D-02 + MO Center= -8.7D-01, -9.5D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.206710 5 Li s 131 5.157900 7 Li s - 69 4.884208 5 Li s 127 -4.854638 7 Li s - 13 3.336814 1 Li pz 11 -3.276197 1 Li px - 17 -2.858717 1 Li pz 15 2.799915 1 Li px - 130 1.881764 7 Li pz 70 -1.871345 5 Li px + 73 5.328320 5 Li s 131 -5.272792 7 Li s + 69 -4.776260 5 Li s 127 4.739730 7 Li s + 13 -3.448346 1 Li pz 11 3.386474 1 Li px + 17 2.958569 1 Li pz 15 -2.891440 1 Li px + 130 -1.823679 7 Li pz 70 1.810617 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.602269D-02 - MO Center= 3.1D-01, 2.4D+00, 3.2D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.585920D-02 + MO Center= 3.4D-01, 2.4D+00, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.918940 6 Li s 14 -19.964393 1 Li s - 43 5.192254 3 H s 150 -5.158118 8 H s - 103 -3.755426 6 Li px 105 -3.709407 6 Li pz - 15 -2.807929 1 Li px 17 -2.786029 1 Li pz - 42 -2.566880 3 H s 149 2.570858 8 H s + 102 23.933945 6 Li s 14 -19.352218 1 Li s + 43 5.263585 3 H s 150 -5.252694 8 H s + 103 -3.759139 6 Li px 105 -3.714041 6 Li pz + 15 -2.694646 1 Li px 17 -2.670879 1 Li pz + 42 -2.582376 3 H s 149 2.584286 8 H s - Vector 60 Occ=0.000000D+00 E= 9.273505D-02 - MO Center= 3.2D-01, -8.1D-01, 3.1D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.361516D-02 + MO Center= 3.2D-01, -8.0D-01, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.564041 1 Li s 98 -7.141194 6 Li s - 10 5.510831 1 Li s 73 -4.470018 5 Li s - 131 -4.458540 7 Li s 33 3.082460 2 H s - 53 3.067597 4 H s 69 -2.954188 5 Li s - 127 -2.957403 7 Li s 99 2.282172 6 Li px + 14 12.156538 1 Li s 98 -7.509515 6 Li s + 10 5.734174 1 Li s 73 -4.912339 5 Li s + 131 -4.893420 7 Li s 33 2.972145 2 H s + 53 2.947764 4 H s 127 -2.886795 7 Li s + 69 -2.870464 5 Li s 99 2.347131 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.151290D-01 - MO Center= -2.6D-01, -6.2D-01, -2.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.171579D-01 + MO Center= -2.1D-01, -6.5D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.218895 1 Li s 102 -3.209126 6 Li s - 33 1.141434 2 H s 53 1.139601 4 H s - 94 -0.698121 6 Li s 143 -0.686202 7 Li dxz - 85 -0.674460 5 Li dxz 15 0.662663 1 Li px - 17 0.651789 1 Li pz 69 -0.611063 5 Li s + 14 3.803524 1 Li s 102 -3.355033 6 Li s + 53 1.167333 4 H s 33 1.093515 2 H s + 94 -0.774359 6 Li s 127 -0.740970 7 Li s + 15 0.732740 1 Li px 69 -0.725810 5 Li s + 17 0.703982 1 Li pz 85 -0.642654 5 Li dxz - Vector 62 Occ=0.000000D+00 E= 1.173888D-01 - MO Center= -4.4D-01, -3.0D-01, -4.4D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.180554D-01 + MO Center= -5.4D-01, -2.8D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.060962 4 H s 33 -1.037030 2 H s - 52 -1.010371 4 H s 32 1.003747 2 H s - 73 -0.884075 5 Li s 131 0.886611 7 Li s - 13 0.626958 1 Li pz 11 -0.607901 1 Li px - 83 -0.521653 5 Li dxx 146 0.514131 7 Li dzz + 52 -1.008955 4 H s 32 0.978359 2 H s + 131 0.938739 7 Li s 73 -0.928946 5 Li s + 33 -0.823144 2 H s 53 0.790069 4 H s + 13 0.596928 1 Li pz 11 -0.583750 1 Li px + 146 0.525103 7 Li dzz 83 -0.514818 5 Li dxx - Vector 63 Occ=0.000000D+00 E= 1.358319D-01 - MO Center= 2.5D-02, -8.3D-01, 2.7D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.328936D-01 + MO Center= 3.7D-02, -8.5D-01, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.185969 4 H s 33 4.163983 2 H s - 73 -1.011302 5 Li s 131 1.009154 7 Li s - 13 -0.843353 1 Li pz 11 0.816283 1 Li px - 116 0.609079 6 Li dyz 113 -0.600465 6 Li dxy - 85 -0.574088 5 Li dxz 97 -0.572656 6 Li pz + 33 4.456716 2 H s 53 -4.415079 4 H s + 131 1.088874 7 Li s 73 -1.081249 5 Li s + 11 0.897234 1 Li px 13 -0.900235 1 Li pz + 32 -0.700872 2 H s 52 0.701663 4 H s + 127 -0.631997 7 Li s 116 0.628752 6 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.358812D-01 - MO Center= -5.1D-01, -7.1D-01, -5.1D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.379902D-01 + MO Center= -5.4D-01, -7.2D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.747141 1 Li s 98 -3.305984 6 Li s - 33 2.096436 2 H s 127 -2.104287 7 Li s - 69 -2.092588 5 Li s 53 2.007744 4 H s - 102 1.808911 6 Li s 14 -1.735286 1 Li s - 6 -1.073124 1 Li s 99 1.049725 6 Li px + 10 4.827233 1 Li s 98 -3.291967 6 Li s + 69 -2.086357 5 Li s 127 -2.086375 7 Li s + 53 1.972301 4 H s 33 1.941335 2 H s + 14 -1.552628 1 Li s 102 1.414128 6 Li s + 6 -1.092243 1 Li s 99 1.043325 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.682865D-01 - MO Center= -3.5D-01, -3.9D-01, -4.4D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.681624D-01 + MO Center= -3.8D-01, -4.0D-01, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.661311 4 H s 33 2.470392 2 H s - 131 2.236798 7 Li s 73 -2.089803 5 Li s - 15 0.856538 1 Li px 17 -0.860584 1 Li pz - 65 0.746486 5 Li s 86 0.722884 5 Li dyy - 123 -0.686807 7 Li s 144 -0.674930 7 Li dyy + 53 -2.779944 4 H s 33 2.555056 2 H s + 131 2.401597 7 Li s 73 -2.221127 5 Li s + 17 -0.934237 1 Li pz 15 0.923083 1 Li px + 65 0.730387 5 Li s 86 0.699160 5 Li dyy + 143 -0.687338 7 Li dxz 123 -0.664399 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.692045D-01 - MO Center= -2.2D-01, -6.5D-01, -1.3D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.694434D-01 + MO Center= -3.0D-01, -6.2D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.456995 1 Li s 102 2.659323 6 Li s - 33 2.123597 2 H s 98 -1.981616 6 Li s - 53 1.860771 4 H s 69 -1.851390 5 Li s - 127 -1.847526 7 Li s 73 -1.765158 5 Li s - 131 -1.541980 7 Li s 12 1.342891 1 Li py + 10 4.956657 1 Li s 98 -2.577598 6 Li s + 102 2.512820 6 Li s 33 2.250013 2 H s + 73 -1.988136 5 Li s 53 1.954536 4 H s + 69 -1.949730 5 Li s 127 -1.953273 7 Li s + 131 -1.730449 7 Li s 14 1.450968 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.757000D-01 - MO Center= -2.4D-02, -5.4D-01, -1.8D-02, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.749664D-01 + MO Center= -4.0D-02, -5.6D-01, -2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.408677 7 Li s 73 1.399158 5 Li s - 84 -0.753121 5 Li dxy 145 0.753296 7 Li dyz - 116 -0.727861 6 Li dyz 113 0.714965 6 Li dxy - 143 0.708618 7 Li dxz 85 -0.704251 5 Li dxz - 17 0.663434 1 Li pz 15 -0.657695 1 Li px + 131 -1.564115 7 Li s 73 1.547202 5 Li s + 145 0.754966 7 Li dyz 17 0.750131 1 Li pz + 84 -0.751766 5 Li dxy 15 -0.744476 1 Li px + 116 -0.745093 6 Li dyz 113 0.731833 6 Li dxy + 143 0.677555 7 Li dxz 85 -0.673189 5 Li dxz - Vector 68 Occ=0.000000D+00 E= 2.079232D-01 - MO Center= -2.6D-01, -8.0D-01, -2.5D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.075849D-01 + MO Center= -1.2D-01, -9.0D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.002301 1 Li s 69 -1.493782 5 Li s - 127 -1.472624 7 Li s 14 1.303124 1 Li s - 98 -1.251991 6 Li s 33 1.167322 2 H s - 73 -1.161180 5 Li s 131 -1.156974 7 Li s - 11 1.147397 1 Li px 53 1.145073 4 H s + 10 4.301338 1 Li s 98 -1.988642 6 Li s + 69 -1.777343 5 Li s 33 1.754924 2 H s + 53 1.751455 4 H s 127 -1.758667 7 Li s + 102 1.729797 6 Li s 14 1.720719 1 Li s + 73 -1.684659 5 Li s 131 -1.691229 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.122639D-01 - MO Center= -4.1D-01, -8.4D-01, -4.9D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.120766D-01 + MO Center= 3.8D-02, -1.0D+00, -8.4D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.962604 2 H s 53 -1.779459 4 H s - 69 -1.110614 5 Li s 84 -1.028516 5 Li dxy - 145 1.020511 7 Li dyz 127 0.987519 7 Li s - 9 -0.809411 1 Li pz 7 0.779424 1 Li px - 15 0.780211 1 Li px 17 -0.772955 1 Li pz + 14 3.862608 1 Li s 33 3.216432 2 H s + 53 3.140643 4 H s 69 -2.009126 5 Li s + 127 -1.982370 7 Li s 98 -1.671408 6 Li s + 73 -1.505818 5 Li s 131 -1.472903 7 Li s + 114 1.374759 6 Li dxz 94 -1.321013 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.123184D-01 - MO Center= 5.3D-02, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.136376D-01 + MO Center= -5.1D-01, -8.8D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.320919 4 H s 14 3.257749 1 Li s - 33 3.206649 2 H s 127 -2.081018 7 Li s - 69 -2.008235 5 Li s 98 -1.713164 6 Li s - 131 -1.580901 7 Li s 73 -1.544411 5 Li s - 114 1.441712 6 Li dxz 94 -1.330459 6 Li s + 53 -2.174672 4 H s 33 2.031300 2 H s + 127 1.058461 7 Li s 145 1.057968 7 Li dyz + 84 -1.044645 5 Li dxy 69 -0.994578 5 Li s + 131 0.972609 7 Li s 73 -0.892921 5 Li s + 17 -0.885555 1 Li pz 9 -0.873841 1 Li pz - Vector 71 Occ=0.000000D+00 E= 2.239231D-01 - MO Center= 3.0D-01, -1.1D+00, 2.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.230547D-01 + MO Center= 2.1D-01, -1.0D+00, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.075416 6 Li s 102 -3.312910 6 Li s - 73 2.426799 5 Li s 131 2.432518 7 Li s - 69 -1.784054 5 Li s 127 -1.790020 7 Li s - 33 -1.719334 2 H s 53 -1.717971 4 H s - 14 -1.672401 1 Li s 10 1.428899 1 Li s + 98 4.923390 6 Li s 102 -2.898033 6 Li s + 73 1.992927 5 Li s 131 1.988371 7 Li s + 69 -1.898221 5 Li s 127 -1.899642 7 Li s + 10 1.494506 1 Li s 33 -1.463683 2 H s + 53 -1.439398 4 H s 99 -1.227297 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.375286D-01 - MO Center= -7.7D-01, -1.4D+00, -7.7D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.393318D-01 + MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.935356 2 H s 53 -1.913901 4 H s - 32 1.782165 2 H s 52 -1.777743 4 H s - 24 1.300029 1 Li dxx 29 -1.294974 1 Li dzz - 73 -1.215725 5 Li s 131 1.214496 7 Li s - 127 -0.842763 7 Li s 95 0.832568 6 Li px + 33 2.263462 2 H s 53 -2.247338 4 H s + 32 2.088800 2 H s 52 -2.085784 4 H s + 131 1.611239 7 Li s 73 -1.599320 5 Li s + 24 1.329478 1 Li dxx 29 -1.324528 1 Li dzz + 127 -1.249651 7 Li s 69 1.232192 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.476501D-01 - MO Center= -2.6D-02, -9.7D-01, -3.1D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.495551D-01 + MO Center= -4.0D-02, -1.1D+00, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.449910 1 Li s 98 -4.545491 6 Li s - 33 3.758546 2 H s 53 3.741473 4 H s - 10 -2.059867 1 Li s 102 -1.750737 6 Li s - 131 -1.702135 7 Li s 73 -1.691097 5 Li s - 6 -1.659677 1 Li s 32 1.300192 2 H s + 14 5.594789 1 Li s 98 -4.871882 6 Li s + 33 3.774186 2 H s 53 3.753482 4 H s + 102 -2.021490 6 Li s 6 -1.803415 1 Li s + 131 -1.656712 7 Li s 73 -1.644333 5 Li s + 10 -1.459726 1 Li s 99 1.245464 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.587401D-01 - MO Center= 1.5D-01, -7.3D-01, 1.5D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.562826D-01 + MO Center= -4.1D-02, -7.0D-01, -3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.250079 7 Li s 69 2.237358 5 Li s - 33 1.844635 2 H s 53 -1.829295 4 H s - 73 -1.168467 5 Li s 131 1.166515 7 Li s - 87 -1.080389 5 Li dyz 142 1.079086 7 Li dxy - 116 1.050905 6 Li dyz 113 -1.042232 6 Li dxy + 127 -2.027007 7 Li s 69 2.005322 5 Li s + 53 -1.784299 4 H s 33 1.743357 2 H s + 131 1.041542 7 Li s 73 -1.016886 5 Li s + 113 -0.967096 6 Li dxy 116 0.967673 6 Li dyz + 87 -0.928090 5 Li dyz 128 -0.921273 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.828662D-01 - MO Center= -6.3D-01, -6.3D-01, -6.2D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.842376D-01 + MO Center= -4.9D-01, -6.0D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.476581 1 Li s 102 -3.581166 6 Li s - 73 -3.378815 5 Li s 131 -3.388365 7 Li s - 10 1.283537 1 Li s 32 1.092586 2 H s - 52 1.092015 4 H s 15 1.085075 1 Li px - 12 1.070776 1 Li py 17 1.075025 1 Li pz + 14 9.907721 1 Li s 102 -4.886265 6 Li s + 10 3.628625 1 Li s 131 -2.542092 7 Li s + 73 -2.525715 5 Li s 33 -2.074959 2 H s + 53 -2.070955 4 H s 12 1.357016 1 Li py + 25 1.161687 1 Li dxy 28 1.154902 1 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.835644D-01 - MO Center= -5.0D-02, -1.1D+00, -6.6D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.854163D-01 + MO Center= -1.1D-01, -1.1D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.254900 1 Li s 33 -3.473497 2 H s - 53 -3.478644 4 H s 32 -3.258211 2 H s - 52 -3.269502 4 H s 14 -2.289892 1 Li s - 102 -2.192708 6 Li s 131 1.974188 7 Li s - 73 1.960589 5 Li s 94 1.881650 6 Li s + 14 6.651166 1 Li s 10 -5.259101 1 Li s + 32 3.660464 2 H s 52 3.660377 4 H s + 131 -3.598508 7 Li s 73 -3.577144 5 Li s + 33 3.536016 2 H s 53 3.543210 4 H s + 94 -2.516352 6 Li s 87 1.426663 5 Li dyz - Vector 77 Occ=0.000000D+00 E= 3.159761D-01 - MO Center= 2.3D-01, -1.0D+00, 2.3D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.133139D-01 + MO Center= 2.6D-01, -1.0D+00, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.618231 6 Li s 14 8.447178 1 Li s - 10 -4.994030 1 Li s 94 4.951313 6 Li s - 98 4.083104 6 Li s 95 -3.572635 6 Li px - 97 -3.443374 6 Li pz 6 -2.978107 1 Li s - 7 -2.954511 1 Li px 9 -2.899302 1 Li pz + 102 -9.158227 6 Li s 14 8.965855 1 Li s + 10 -5.505139 1 Li s 94 5.056062 6 Li s + 98 4.350572 6 Li s 95 -3.778070 6 Li px + 97 -3.675832 6 Li pz 6 -3.282627 1 Li s + 7 -3.264985 1 Li px 9 -3.217016 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.213816D-01 - MO Center= 1.2D-01, -9.2D-01, 7.4D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.213785D-01 + MO Center= 8.1D-02, -9.5D-01, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.519578 4 H s 32 5.471320 2 H s - 73 -4.753270 5 Li s 131 4.652006 7 Li s - 33 3.786209 2 H s 53 -3.797748 4 H s - 97 -2.984088 6 Li pz 95 2.905088 6 Li px - 65 2.486265 5 Li s 123 -2.390558 7 Li s + 32 5.505641 2 H s 52 -5.511911 4 H s + 73 -5.138659 5 Li s 131 5.130977 7 Li s + 33 4.264373 2 H s 53 -4.262927 4 H s + 97 -3.150964 6 Li pz 95 3.097043 6 Li px + 65 2.532213 5 Li s 123 -2.504236 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.248604D-01 - MO Center= -8.4D-02, 1.5D+00, -5.8D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.278915D-01 + MO Center= -7.1D-02, 1.5D+00, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.793183 1 Li s 131 -3.333322 7 Li s - 73 -3.219137 5 Li s 102 2.265839 6 Li s - 123 1.916696 7 Li s 65 1.866419 5 Li s - 127 1.667214 7 Li s 69 1.623025 5 Li s - 42 -1.429209 3 H s 10 -1.366469 1 Li s + 14 5.222659 1 Li s 73 -3.308075 5 Li s + 131 -3.293268 7 Li s 65 2.111979 5 Li s + 123 2.097604 7 Li s 69 1.638553 5 Li s + 127 1.635875 7 Li s 42 -1.472723 3 H s + 10 -1.405511 1 Li s 149 -1.281469 8 H s - Vector 80 Occ=0.000000D+00 E= 3.445716D-01 - MO Center= 1.9D-01, -4.0D-01, 1.9D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.439754D-01 + MO Center= 1.5D-01, -4.7D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.953074 6 Li s 14 -6.361002 1 Li s - 94 -2.862704 6 Li s 26 2.792994 1 Li dxz - 98 -2.745860 6 Li s 95 2.050045 6 Li px - 97 2.036638 6 Li pz 7 1.748998 1 Li px - 9 1.727308 1 Li pz 114 -1.555577 6 Li dxz + 102 8.876594 6 Li s 14 -6.119822 1 Li s + 26 2.930493 1 Li dxz 94 -2.730586 6 Li s + 98 -2.427129 6 Li s 95 2.026440 6 Li px + 97 2.020150 6 Li pz 7 1.785819 1 Li px + 9 1.766483 1 Li pz 69 1.731222 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.596352D-01 - MO Center= -7.0D-01, -4.2D-01, -7.8D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.598979D-01 + MO Center= -5.5D-01, -1.1D-01, -5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.750467 5 Li s 131 -7.739639 7 Li s - 65 -2.770171 5 Li s 69 -2.654803 5 Li s - 123 2.636367 7 Li s 127 2.594011 7 Li s - 17 2.265142 1 Li pz 15 -2.189600 1 Li px - 9 -2.135976 1 Li pz 7 2.052295 1 Li px + 73 9.020474 5 Li s 131 -9.048357 7 Li s + 65 -2.955685 5 Li s 123 2.936896 7 Li s + 9 -2.588834 1 Li pz 7 2.537208 1 Li px + 17 2.489924 1 Li pz 15 -2.441881 1 Li px + 69 -2.318203 5 Li s 127 2.316915 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.613577D-01 - MO Center= -5.3D-01, 2.7D-01, -4.5D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.612900D-01 + MO Center= -5.4D-01, 2.5D-01, -5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.254868 1 Li s 102 -5.596692 6 Li s - 123 -2.669516 7 Li s 65 -2.530205 5 Li s - 98 1.957641 6 Li s 6 -1.858882 1 Li s - 144 1.351816 7 Li dyy 86 1.294888 5 Li dyy - 127 -1.220914 7 Li s 141 1.149347 7 Li dxx + 14 6.370934 1 Li s 102 -4.875066 6 Li s + 123 -2.475156 7 Li s 65 -2.438198 5 Li s + 6 -1.937967 1 Li s 98 1.716268 6 Li s + 144 1.282343 7 Li dyy 86 1.268594 5 Li dyy + 141 1.090652 7 Li dxx 88 1.081245 5 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.675440D-01 - MO Center= -3.7D-01, -2.6D-01, -3.5D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.676453D-01 + MO Center= -6.1D-01, -6.1D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.453647 5 Li s 131 -6.455368 7 Li s - 123 1.547739 7 Li s 65 -1.520264 5 Li s - 17 1.235882 1 Li pz 15 -1.220511 1 Li px - 76 1.162816 5 Li pz 132 -1.157950 7 Li px - 126 -1.041576 7 Li pz 66 1.032899 5 Li px + 73 3.559449 5 Li s 131 -3.548085 7 Li s + 13 1.014635 1 Li pz 11 -1.006668 1 Li px + 130 0.876151 7 Li pz 70 -0.863706 5 Li px + 69 0.795379 5 Li s 127 -0.793676 7 Li s + 33 0.776438 2 H s 76 0.773618 5 Li pz - Vector 84 Occ=0.000000D+00 E= 3.815752D-01 - MO Center= -1.3D-01, -1.1D+00, -1.1D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.822783D-01 + MO Center= -1.5D-01, -8.1D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.444167 1 Li s 102 -3.511392 6 Li s - 94 -2.066791 6 Li s 32 1.899163 2 H s - 52 1.879708 4 H s 98 -1.668023 6 Li s - 131 -1.379482 7 Li s 73 -1.368293 5 Li s - 6 1.067525 1 Li s 124 -0.854558 7 Li px + 14 6.980242 1 Li s 102 -3.759767 6 Li s + 94 -1.859847 6 Li s 32 1.850134 2 H s + 52 1.831143 4 H s 98 -1.504538 6 Li s + 131 -1.498420 7 Li s 73 -1.488313 5 Li s + 124 -0.915460 7 Li px 68 -0.900468 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.873051D-01 - MO Center= 1.5D-01, -6.4D-01, 9.9D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.869905D-01 + MO Center= 9.3D-02, -6.2D-01, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.097702 2 H s 53 -1.073949 4 H s - 9 0.796979 1 Li pz 7 -0.787615 1 Li px - 66 -0.782276 5 Li px 126 0.769466 7 Li pz - 28 0.658944 1 Li dyz 25 -0.648804 1 Li dxy - 87 -0.604335 5 Li dyz 142 0.603197 7 Li dxy + 33 1.043944 2 H s 53 -0.994899 4 H s + 9 0.782606 1 Li pz 66 -0.781528 5 Li px + 126 0.772055 7 Li pz 7 -0.749689 1 Li px + 28 0.651588 1 Li dyz 25 -0.639066 1 Li dxy + 87 -0.560152 5 Li dyz 142 0.559408 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.932416D-01 - MO Center= -1.0D-01, -8.6D-01, -7.4D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.950214D-01 + MO Center= -3.5D-01, -1.0D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.817825 6 Li s 14 1.802637 1 Li s - 26 -1.321818 1 Li dxz 10 -1.143941 1 Li s - 98 1.075077 6 Li s 94 1.020491 6 Li s - 6 -0.871394 1 Li s 114 0.766684 6 Li dxz - 11 -0.734883 1 Li px 13 -0.723932 1 Li pz + 14 2.177556 1 Li s 94 -2.055493 6 Li s + 53 -1.589844 4 H s 131 -1.578811 7 Li s + 33 -1.565857 2 H s 73 -1.571792 5 Li s + 115 1.358207 6 Li dyy 102 1.193653 6 Li s + 69 1.149822 5 Li s 117 1.154459 6 Li dzz - Vector 87 Occ=0.000000D+00 E= 3.994799D-01 - MO Center= -9.6D-02, -7.5D-02, -1.1D-01, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.997009D-01 + MO Center= -1.5D-02, -1.6D-01, -5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.867055 5 Li py 125 -0.867198 7 Li py - 73 0.762389 5 Li s 131 -0.739359 7 Li s - 97 -0.720179 6 Li pz 95 0.709017 6 Li px - 63 -0.608527 5 Li py 121 0.609093 7 Li py - 52 -0.549753 4 H s 32 0.541562 2 H s + 73 1.382445 5 Li s 131 -1.353675 7 Li s + 95 0.857533 6 Li px 97 -0.859854 6 Li pz + 65 -0.774903 5 Li s 123 0.769574 7 Li s + 69 -0.696451 5 Li s 67 0.676788 5 Li py + 127 0.667107 7 Li s 125 -0.660740 7 Li py - Vector 88 Occ=0.000000D+00 E= 4.014523D-01 - MO Center= -3.2D-01, -8.9D-01, -3.2D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.039401D-01 + MO Center= -1.6D-01, -6.7D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.457251 1 Li s 10 -4.396649 1 Li s - 6 -3.630216 1 Li s 131 -3.056387 7 Li s - 73 -3.015789 5 Li s 102 -2.907327 6 Li s - 33 -2.462535 2 H s 53 -2.455695 4 H s - 112 2.354359 6 Li dxx 117 2.325861 6 Li dzz + 14 8.019929 1 Li s 10 -4.238420 1 Li s + 6 -3.435182 1 Li s 102 -3.262967 6 Li s + 33 -2.215172 2 H s 53 -2.211338 4 H s + 131 -2.218079 7 Li s 73 -2.158551 5 Li s + 7 -1.966993 1 Li px 9 -1.926008 1 Li pz - Vector 89 Occ=0.000000D+00 E= 4.180408D-01 - MO Center= -1.2D-01, 5.8D-02, -1.1D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.169746D-01 + MO Center= -4.9D-01, -4.6D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.264595 1 Li s 73 -3.285014 5 Li s - 131 -3.257575 7 Li s 26 -1.633761 1 Li dxz - 98 -1.549714 6 Li s 6 -1.485036 1 Li s - 7 -1.402579 1 Li px 9 -1.364727 1 Li pz - 94 -1.295375 6 Li s 10 -1.233126 1 Li s + 7 2.353984 1 Li px 9 -2.343694 1 Li pz + 33 -2.078556 2 H s 53 2.048784 4 H s + 126 -1.869412 7 Li pz 66 1.855320 5 Li px + 97 1.778630 6 Li pz 146 1.745006 7 Li dzz + 83 -1.726741 5 Li dxx 95 -1.733575 6 Li px - Vector 90 Occ=0.000000D+00 E= 4.208069D-01 - MO Center= -3.1D-01, -4.4D-01, -3.2D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.183440D-01 + MO Center= -1.8D-01, -1.7D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.039691 1 Li pz 95 -2.011415 6 Li px - 97 2.008161 6 Li pz 7 1.990908 1 Li px - 32 -1.970828 2 H s 52 1.933779 4 H s - 66 1.868513 5 Li px 126 -1.873386 7 Li pz - 146 1.665552 7 Li dzz 83 -1.652797 5 Li dxx + 14 8.640291 1 Li s 73 -3.646673 5 Li s + 131 -3.586815 7 Li s 26 -2.325513 1 Li dxz + 6 -2.160713 1 Li s 10 -1.975571 1 Li s + 9 -1.906714 1 Li pz 7 -1.879481 1 Li px + 112 1.713680 6 Li dxx 117 1.667202 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.232587D-01 - MO Center= 6.6D-01, -1.3D+00, 6.6D-01, r^2= 9.4D+00 + Vector 91 Occ=0.000000D+00 E= 4.230094D-01 + MO Center= 6.8D-01, -1.3D+00, 6.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.181727 6 Li s 73 -1.768645 5 Li s - 131 -1.770484 7 Li s 26 -1.715556 1 Li dxz - 97 -1.532792 6 Li pz 95 -1.521431 6 Li px - 96 -1.466942 6 Li py 14 1.342705 1 Li s - 112 1.267944 6 Li dxx 117 1.264816 6 Li dzz + 102 2.063546 6 Li s 26 -1.849812 1 Li dxz + 96 -1.510064 6 Li py 95 -1.502251 6 Li px + 97 -1.497563 6 Li pz 114 1.225612 6 Li dxz + 6 -1.217283 1 Li s 53 -1.164538 4 H s + 33 -1.148731 2 H s 112 1.115764 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.379538D-01 - MO Center= -7.1D-02, -6.8D-02, -9.6D-02, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.379323D-01 + MO Center= -2.9D-02, -1.5D-01, -3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.133379 1 Li px 9 -3.107854 1 Li pz - 52 -2.374409 4 H s 32 2.275509 2 H s - 123 -2.052484 7 Li s 65 2.006900 5 Li s - 146 1.993851 7 Li dzz 83 -1.915690 5 Li dxx - 127 -1.717470 7 Li s 69 1.675107 5 Li s + 9 -3.089483 1 Li pz 7 3.073501 1 Li px + 52 -2.589689 4 H s 32 2.539599 2 H s + 123 -1.898313 7 Li s 65 1.875137 5 Li s + 146 1.829668 7 Li dzz 83 -1.780408 5 Li dxx + 127 -1.779754 7 Li s 69 1.763737 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.396876D-01 - MO Center= -7.4D-01, -9.7D-01, -7.2D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.421994D-01 + MO Center= -6.5D-01, -1.0D+00, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.643766 1 Li s 131 -4.359736 7 Li s - 73 -4.309634 5 Li s 8 -2.097936 1 Li py - 32 -1.790271 2 H s 26 1.757581 1 Li dxz - 52 -1.634876 4 H s 102 -1.593013 6 Li s - 17 1.302221 1 Li pz 15 1.284197 1 Li px + 14 11.100749 1 Li s 131 -4.293949 7 Li s + 73 -4.268473 5 Li s 32 -2.183400 2 H s + 102 -2.151792 6 Li s 52 -2.100434 4 H s + 8 -2.042341 1 Li py 26 1.827002 1 Li dxz + 15 1.285711 1 Li px 17 1.286865 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.545264D-01 - MO Center= -4.9D-01, -9.7D-01, -4.9D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.550085D-01 + MO Center= -4.7D-01, -1.0D+00, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.297216 4 H s 32 3.233859 2 H s - 112 -2.082007 6 Li dxx 117 -2.083322 6 Li dzz - 95 2.046308 6 Li px 97 2.036410 6 Li pz - 29 2.009492 1 Li dzz 24 1.984842 1 Li dxx - 67 1.642246 5 Li py 125 1.631553 7 Li py + 52 3.070352 4 H s 32 3.018092 2 H s + 95 2.225805 6 Li px 97 2.209128 6 Li pz + 112 -2.170608 6 Li dxx 117 -2.166922 6 Li dzz + 29 2.131554 1 Li dzz 24 2.107994 1 Li dxx + 67 1.582735 5 Li py 125 1.576801 7 Li py - Vector 95 Occ=0.000000D+00 E= 4.678063D-01 - MO Center= -2.0D-01, 3.4D-02, -2.0D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.683744D-01 + MO Center= -2.4D-01, 4.0D-02, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.171509 4 H s 32 3.141889 2 H s - 24 -2.969605 1 Li dxx 29 -2.954457 1 Li dzz - 6 2.890709 1 Li s 7 -2.339729 1 Li px - 9 -2.313545 1 Li pz 114 1.677603 6 Li dxz - 27 -1.645578 1 Li dyy 102 1.594887 6 Li s + 52 3.327440 4 H s 32 3.305329 2 H s + 6 2.877831 1 Li s 24 -2.890168 1 Li dxx + 29 -2.873274 1 Li dzz 7 -2.245728 1 Li px + 9 -2.213166 1 Li pz 27 -1.621035 1 Li dyy + 114 1.621631 6 Li dxz 102 1.560683 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.765970D-01 - MO Center= 2.5D-02, -3.8D-02, 3.8D-02, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.752188D-01 + MO Center= 1.7D-02, 3.0D-01, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.743280 2 H s 52 -4.699725 4 H s - 73 2.698090 5 Li s 131 -2.703494 7 Li s - 53 1.913681 4 H s 33 -1.887150 2 H s - 69 -1.588895 5 Li s 127 1.583854 7 Li s - 9 -1.499806 1 Li pz 7 1.477900 1 Li px + 32 4.642241 2 H s 52 -4.611917 4 H s + 131 -2.829168 7 Li s 73 2.814735 5 Li s + 53 1.691006 4 H s 33 -1.675592 2 H s + 127 1.563018 7 Li s 69 -1.552958 5 Li s + 7 1.522986 1 Li px 9 -1.530500 1 Li pz - Vector 97 Occ=0.000000D+00 E= 5.004967D-01 - MO Center= 2.4D-01, 5.7D-01, 2.4D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.985592D-01 + MO Center= 2.2D-01, 3.7D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.453358 7 Li s 73 2.407577 5 Li s - 68 -1.707768 5 Li pz 124 1.689836 7 Li px - 7 1.518184 1 Li px 33 1.480160 2 H s - 9 -1.468469 1 Li pz 53 -1.427956 4 H s - 32 -1.402812 2 H s 52 1.396279 4 H s + 131 -2.289818 7 Li s 73 2.255794 5 Li s + 32 -1.940878 2 H s 52 1.926290 4 H s + 68 -1.808857 5 Li pz 124 1.792885 7 Li px + 33 1.449013 2 H s 7 1.439312 1 Li px + 9 -1.411339 1 Li pz 53 -1.410202 4 H s + + Vector 98 Occ=0.000000D+00 E= 5.109672D-01 + MO Center= 6.4D-02, 1.2D+00, 7.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.836118 1 Li s 95 2.363392 6 Li px + 97 2.335098 6 Li pz 10 -1.992461 1 Li s + 112 -1.826797 6 Li dxx 117 -1.814292 6 Li dzz + 42 1.740028 3 H s 24 1.469231 1 Li dxx + 29 1.458268 1 Li dzz 102 -1.439583 6 Li s + + Vector 99 Occ=0.000000D+00 E= 5.261940D-01 + MO Center= 1.4D-01, 1.1D+00, 1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.913712 6 Li s 14 -5.185328 1 Li s + 53 3.160318 4 H s 33 3.144508 2 H s + 98 -2.994887 6 Li s 149 2.523444 8 H s + 42 -2.308153 3 H s 43 2.255701 3 H s + 150 -2.055893 8 H s 8 1.938557 1 Li py + + Vector 100 Occ=0.000000D+00 E= 5.658974D-01 + MO Center= -1.9D-02, 3.1D-01, -2.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.186537 1 Li s 102 -6.126692 6 Li s + 98 -3.880838 6 Li s 33 3.143285 2 H s + 53 3.152097 4 H s 10 2.531957 1 Li s + 42 2.531926 3 H s 43 -2.506809 3 H s + 150 2.517480 8 H s 149 -2.387877 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.812201D-01 + MO Center= -6.0D-01, -1.2D+00, -5.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.491569 1 Li pz 7 2.436049 1 Li px + 33 1.946228 2 H s 53 -1.913040 4 H s + 123 1.822644 7 Li s 65 -1.807518 5 Li s + 32 -1.523121 2 H s 52 1.513806 4 H s + 28 -1.376013 1 Li dyz 25 1.359988 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 6.071151D-01 + MO Center= -4.1D-02, -7.0D-01, -4.5D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.656310 6 Li s 14 2.787051 1 Li s + 102 2.751386 6 Li s 131 -2.672107 7 Li s + 6 2.637464 1 Li s 73 -2.648629 5 Li s + 29 -2.171315 1 Li dzz 24 -2.151798 1 Li dxx + 68 1.931338 5 Li pz 112 -1.930417 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.397957D-01 + MO Center= 2.9D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.690648 4 H s 32 3.578852 2 H s + 65 1.285968 5 Li s 123 -1.218712 7 Li s + 97 -1.058740 6 Li pz 95 0.959445 6 Li px + 33 -0.871054 2 H s 53 0.855913 4 H s + 68 0.792589 5 Li pz 69 -0.793807 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.464750D-01 + MO Center= 1.3D-01, -9.3D-01, 2.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.940695 6 Li s 32 -2.121439 2 H s + 52 -1.901369 4 H s 14 1.726687 1 Li s + 10 1.663330 1 Li s 98 -1.363212 6 Li s + 95 -1.289592 6 Li px 123 1.283359 7 Li s + 97 -1.212230 6 Li pz 65 1.187179 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.771186D-01 + MO Center= -1.5D-01, -1.3D+00, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.543276 1 Li pz 7 2.501571 1 Li px + 32 2.143382 2 H s 52 -2.106133 4 H s + 29 -1.461644 1 Li dzz 24 1.447912 1 Li dxx + 25 1.044645 1 Li dxy 28 -1.048590 1 Li dyz + 69 0.941849 5 Li s 127 -0.943816 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.100116D-01 + MO Center= 1.8D-01, 9.3D-01, 1.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.897941 1 Li s 102 -1.175439 6 Li s + 52 1.135060 4 H s 32 1.099817 2 H s + 94 0.975605 6 Li s 7 -0.926440 1 Li px + 9 -0.890074 1 Li pz 6 -0.789181 1 Li s + 98 0.641980 6 Li s 53 -0.608112 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.180780D-01 + MO Center= 2.2D-01, -6.2D-01, 2.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.932504 7 Li s 65 0.921463 5 Li s + 69 0.798866 5 Li s 73 -0.796830 5 Li s + 127 -0.796303 7 Li s 131 0.796452 7 Li s + 117 -0.745891 6 Li dzz 112 0.738021 6 Li dxx + 37 -0.675351 2 H px 59 0.666458 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.249789D-01 + MO Center= 1.7D-01, 9.5D-01, 1.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.028475 4 H s 32 1.986259 2 H s + 98 1.621457 6 Li s 65 -1.338183 5 Li s + 123 -1.319083 7 Li s 33 -1.200752 2 H s + 53 -1.203766 4 H s 102 -0.761428 6 Li s + 10 -0.734001 1 Li s 148 -0.594679 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.317558D-01 + MO Center= 3.7D-01, 2.7D+00, 3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.807337 3 H pz 47 0.801501 3 H px + 156 0.803753 8 H pz 154 -0.798818 8 H px + 52 -0.721611 4 H s 32 0.689364 2 H s + 7 0.427688 1 Li px 9 -0.421219 1 Li pz + 127 -0.310739 7 Li s 69 0.291236 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.436894D-01 + MO Center= 3.7D-01, 2.8D+00, 3.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.497933 6 Li s 10 -1.313973 1 Li s + 155 1.168609 8 H py 48 -1.143975 3 H py + 102 -1.056496 6 Li s 94 0.903110 6 Li s + 95 -0.719319 6 Li px 14 0.706837 1 Li s + 97 -0.697219 6 Li pz 32 -0.441228 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.942586D-01 + MO Center= 1.4D-01, -7.8D-01, 1.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.311637 6 Li s 33 1.243120 2 H s + 53 1.236778 4 H s 115 -1.150824 6 Li dyy + 32 -0.973354 2 H s 52 -0.945599 4 H s + 65 -0.892375 5 Li s 123 -0.889152 7 Li s + 37 -0.651371 2 H px 59 -0.651029 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.123925D+00 + MO Center= -6.1D-01, -5.4D-02, -6.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.045787 5 Li dxy 139 -1.050986 7 Li dyz + 79 0.659393 5 Li dxz 137 -0.640744 7 Li dxz + 65 0.574441 5 Li s 123 -0.573269 7 Li s + 145 0.506091 7 Li dyz 84 -0.503414 5 Li dxy + 33 0.419032 2 H s 53 -0.415951 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.126455D+00 + MO Center= -5.9D-01, -4.3D-02, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.229664 1 Li s 6 -1.311133 1 Li s + 78 -1.269060 5 Li dxy 139 -1.267041 7 Li dyz + 73 -1.021761 5 Li s 131 -1.017425 7 Li s + 10 0.978987 1 Li s 98 -0.723955 6 Li s + 84 0.718416 5 Li dxy 145 0.718787 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.136943D+00 + MO Center= -5.4D-01, -5.3D-02, -5.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.887135 5 Li dxz 137 -0.891244 7 Li dxz + 77 0.562240 5 Li dxx 140 -0.545739 7 Li dzz + 85 -0.453789 5 Li dxz 143 0.455846 7 Li dxz + 33 0.395582 2 H s 81 -0.394157 5 Li dyz + 53 -0.388949 4 H s 80 -0.386392 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.146293D+00 + MO Center= -4.6D-01, -2.1D-01, -3.9D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.446505 1 Li s 6 1.418464 1 Li s + 14 -1.013215 1 Li s 98 -0.933909 6 Li s + 137 -0.868433 7 Li dxz 79 -0.846029 5 Li dxz + 143 0.517810 7 Li dxz 85 0.509092 5 Li dxz + 138 0.501411 7 Li dyy 80 0.494123 5 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.158740D+00 + MO Center= -2.4D-01, -5.8D-01, -2.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.912923 1 Li s 10 3.331970 1 Li s + 65 -1.980947 5 Li s 123 -1.964383 7 Li s + 27 -1.710387 1 Li dyy 98 -1.564744 6 Li s + 24 -1.335991 1 Li dxx 29 -1.328358 1 Li dzz + 69 -1.266588 5 Li s 127 -1.258986 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.162491D+00 + MO Center= 5.4D-01, -1.0D+00, 5.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.620727 6 Li s 33 -1.854828 2 H s + 53 -1.828037 4 H s 102 -1.741438 6 Li s + 6 -1.626270 1 Li s 98 1.566562 6 Li s + 115 -1.418400 6 Li dyy 32 -0.988427 2 H s + 52 -0.971225 4 H s 106 -0.849720 6 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.163205D+00 + MO Center= -3.1D-01, -3.5D-01, -3.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.587139 4 H s 33 1.529051 2 H s + 52 -0.903161 4 H s 9 -0.890073 1 Li pz + 32 0.884629 2 H s 7 0.874613 1 Li px + 78 0.718068 5 Li dxy 139 -0.704674 7 Li dyz + 84 -0.645783 5 Li dxy 145 0.638125 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.169426D+00 + MO Center= 6.0D-01, -1.2D+00, 5.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.092646 6 Li s 98 1.639343 6 Li s + 65 1.501348 5 Li s 123 1.374484 7 Li s + 115 -1.250772 6 Li dyy 112 -1.064531 6 Li dxx + 117 -1.053424 6 Li dzz 107 1.031666 6 Li dxy + 110 1.012751 6 Li dyz 14 -0.843503 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174806D+00 + MO Center= -2.5D-01, -4.9D-01, -2.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.275213 7 Li s 65 3.228235 5 Li s + 73 -1.901755 5 Li s 131 1.894593 7 Li s + 69 1.295833 5 Li s 127 -1.297181 7 Li s + 52 -1.141894 4 H s 32 1.124076 2 H s + 87 -0.886751 5 Li dyz 142 0.879722 7 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.180852D+00 + MO Center= -2.3D-01, -3.0D-01, -2.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.684912 5 Li dzz 135 -0.682585 7 Li dxx + 110 0.621545 6 Li dyz 107 -0.600344 6 Li dxy + 80 -0.581156 5 Li dyy 116 -0.568037 6 Li dyz + 138 0.563247 7 Li dyy 113 0.549668 6 Li dxy + 95 0.498305 6 Li px 88 -0.491859 5 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.182367D+00 + MO Center= 2.4D-01, -8.5D-01, 3.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.742778 1 Li s 94 -1.473304 6 Li s + 14 -1.463631 1 Li s 108 1.434680 6 Li dxz + 114 -1.384100 6 Li dxz 123 1.188835 7 Li s + 33 -1.167301 2 H s 53 -1.149433 4 H s + 65 1.086126 5 Li s 32 -0.681202 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.191975D+00 + MO Center= 7.1D-01, -1.2D+00, 7.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.263617 5 Li s 123 -1.236971 7 Li s + 107 -1.221866 6 Li dxy 110 1.226538 6 Li dyz + 32 -1.074929 2 H s 52 1.063207 4 H s + 33 -1.023856 2 H s 53 1.012510 4 H s + 86 -0.684129 5 Li dyy 144 0.675501 7 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.197839D+00 + MO Center= -5.8D-01, -9.5D-01, -5.9D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.597474 6 Li s 98 -1.505539 6 Li s + 10 -1.255937 1 Li s 112 -1.192221 6 Li dxx + 117 -1.184823 6 Li dzz 33 1.112719 2 H s + 53 1.107837 4 H s 14 0.739782 1 Li s + 102 0.742141 6 Li s 115 -0.727909 6 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.212962D+00 + MO Center= -5.5D-01, -9.5D-01, -5.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.416447 6 Li s 123 -2.551966 7 Li s + 65 -2.524366 5 Li s 98 1.742753 6 Li s + 6 -1.449687 1 Li s 26 -1.361308 1 Li dxz + 102 -1.317929 6 Li s 115 -1.297460 6 Li dyy + 20 1.063455 1 Li dxz 117 -1.007295 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.252588D+00 + MO Center= -8.6D-01, -1.4D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.883516 1 Li s 19 -1.256107 1 Li dxy + 22 -1.057839 1 Li dyz 32 0.969111 2 H s + 65 -0.815389 5 Li s 25 0.810926 1 Li dxy + 94 -0.773161 6 Li s 52 0.735319 4 H s + 33 -0.688754 2 H s 28 0.609050 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.254446D+00 + MO Center= -8.9D-01, -1.4D+00, -9.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.311514 4 H s 123 -1.283715 7 Li s + 33 1.195463 2 H s 52 1.192717 4 H s + 65 1.161854 5 Li s 131 1.025880 7 Li s + 32 -1.016132 2 H s 73 -1.009979 5 Li s + 28 0.946791 1 Li dyz 22 -0.927033 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.283672D+00 + MO Center= -8.0D-01, -1.2D+00, -8.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.279449 6 Li s 6 -1.579455 1 Li s + 20 1.517350 1 Li dxz 10 -1.448284 1 Li s + 112 -1.225429 6 Li dxx 115 -1.226245 6 Li dyy + 117 -1.221687 6 Li dzz 26 -1.143523 1 Li dxz + 123 -0.898204 7 Li s 69 0.891899 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.325404D+00 + MO Center= 3.0D-01, 2.7D+00, 3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.423147 3 H s 148 -6.426318 8 H s + 47 2.769710 3 H px 49 2.763721 3 H pz + 154 2.761801 8 H px 156 2.756814 8 H pz + 65 -1.968196 5 Li s 123 -1.874341 7 Li s + 102 -1.679266 6 Li s 14 1.547468 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.327019D+00 + MO Center= -9.3D-01, -1.3D+00, -9.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.626900 7 Li s 65 2.568755 5 Li s + 28 1.469203 1 Li dyz 25 -1.450219 1 Li dxy + 9 1.323776 1 Li pz 7 -1.289746 1 Li px + 22 -1.204555 1 Li dyz 19 1.187675 1 Li dxy + 73 -0.923289 5 Li s 131 0.925662 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.384265D+00 + MO Center= 7.9D-02, -6.6D-01, 4.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.801520 5 Li s 123 1.769180 7 Li s + 148 -1.589656 8 H s 41 1.561963 3 H s + 14 1.382126 1 Li s 98 -0.967260 6 Li s + 81 0.887806 5 Li dyz 136 0.871963 7 Li dxy + 83 -0.838798 5 Li dxx 102 -0.833154 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.441889D+00 + MO Center= 1.9D-01, -9.7D-01, 2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.958379 5 Li s 123 -5.962774 7 Li s + 83 -2.197526 5 Li dxx 146 2.205675 7 Li dzz + 86 -2.088255 5 Li dyy 144 2.089664 7 Li dyy + 88 -1.988456 5 Li dzz 141 1.989724 7 Li dxx + 82 -1.243429 5 Li dzz 135 1.249136 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.483011D+00 + MO Center= -3.9D-01, -6.3D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.993864 7 Li s 65 11.910095 5 Li s + 6 10.834510 1 Li s 94 9.406893 6 Li s + 141 -4.109105 7 Li dxx 88 -4.083822 5 Li dzz + 144 -4.010914 7 Li dyy 146 -4.006232 7 Li dzz + 83 -3.973012 5 Li dxx 86 -3.984485 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.504230D+00 + MO Center= -5.0D-01, -1.2D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.600059 5 Li s 123 -14.541931 7 Li s + 88 -4.868062 5 Li dzz 141 4.847417 7 Li dxx + 83 -4.740131 5 Li dxx 86 -4.758322 5 Li dyy + 144 4.735968 7 Li dyy 146 4.722520 7 Li dzz + 77 -2.538947 5 Li dxx 61 -2.516659 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.538515D+00 + MO Center= 5.7D-01, -1.1D+00, 5.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.385652 6 Li s 65 -8.495082 5 Li s + 123 -8.476751 7 Li s 112 -6.907274 6 Li dxx + 117 -6.894484 6 Li dzz 115 -6.316605 6 Li dyy + 109 -3.551408 6 Li dyy 90 -3.400901 6 Li s + 106 -3.093666 6 Li dxx 111 -3.100968 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.593538D+00 + MO Center= -7.5D-01, -1.3D+00, -7.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.561117 1 Li s 24 -7.351612 1 Li dxx + 29 -7.352933 1 Li dzz 27 -6.806670 1 Li dyy + 94 -6.438049 6 Li s 65 -6.200001 5 Li s + 123 -6.212286 7 Li s 21 -3.628594 1 Li dyy + 2 -3.599892 1 Li s 18 -3.380104 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.234430D+00 + MO Center= 4.3D-01, 3.2D+00, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.859711 1 Li s 73 -1.737218 5 Li s + 131 -1.744359 7 Li s 148 1.687451 8 H s + 41 1.224593 3 H s 147 -1.177821 8 H s + 149 -1.133862 8 H s 42 -1.073274 3 H s + 40 -1.059021 3 H s 65 -0.778386 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.351343D+00 + MO Center= 3.7D-01, 3.1D+00, 3.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.137312 6 Li s 41 3.764029 3 H s + 148 -3.568093 8 H s 14 -2.976968 1 Li s + 42 -2.222761 3 H s 149 2.053281 8 H s + 43 1.745108 3 H s 150 -1.634502 8 H s + 40 -1.158124 3 H s 147 1.022973 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.373544D+00 + MO Center= 1.9D-01, -1.2D+00, 1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.024953 4 H s 32 2.971068 2 H s + 51 -2.011056 4 H s 31 -1.977304 2 H s + 53 -1.849398 4 H s 33 -1.828181 2 H s + 98 1.486203 6 Li s 50 1.174209 4 H s + 30 1.154377 2 H s 14 -0.834101 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.394894D+00 + MO Center= 1.8D-01, -1.3D+00, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.246163 2 H s 52 -3.192362 4 H s + 31 -2.031103 2 H s 51 1.995952 4 H s + 33 -1.361892 2 H s 53 1.331064 4 H s + 30 1.178019 2 H s 50 -1.157845 4 H s + 95 0.700796 6 Li px 97 -0.701898 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.227906D+00 + MO Center= 4.0D-01, 3.2D+00, 4.2D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.619838 1 Li s 148 0.587759 8 H s + 41 0.570467 3 H s 44 0.521391 3 H px + 46 0.520257 3 H pz 151 -0.518745 8 H px + 153 -0.517963 8 H pz 47 -0.400225 3 H px + 49 -0.399396 3 H pz 154 0.382000 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.530883D+00 + MO Center= 4.1D-01, 3.2D+00, 4.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.599440 8 H px 153 -0.600418 8 H pz + 44 0.582659 3 H px 46 -0.583975 3 H pz + 127 -0.468456 7 Li s 69 0.463413 5 Li s + 131 0.446227 7 Li s 73 -0.443581 5 Li s + 154 -0.296610 8 H px 156 0.297202 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.548880D+00 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.845537 8 H py 45 0.826248 3 H py + 98 -0.551897 6 Li s 6 -0.522663 1 Li s + 102 0.496409 6 Li s 155 -0.427887 8 H py + 48 -0.418070 3 H py 73 -0.369785 5 Li s + 131 -0.364572 7 Li s 94 -0.359538 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.733348D+00 + MO Center= 1.8D-01, -1.3D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.998450 2 H s 52 -1.001564 4 H s + 35 -0.808330 2 H py 55 0.811354 4 H py + 38 0.540278 2 H py 58 -0.542224 4 H py + 56 0.339868 4 H pz 97 -0.337498 6 Li pz + 34 -0.330768 2 H px 95 0.329680 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.753161D+00 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.832047 2 H s 35 -0.821401 2 H py + 52 0.825098 4 H s 55 -0.814270 4 H py + 94 -0.691074 6 Li s 38 0.558767 2 H py + 58 0.553800 4 H py 95 0.450109 6 Li px + 97 0.439316 6 Li pz 123 -0.408282 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.823024D+00 + MO Center= -4.6D-01, -1.2D+00, 7.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447326 1 Li s 36 -1.082952 2 H pz + 14 -1.004022 1 Li s 32 -0.911476 2 H s + 39 0.817054 2 H pz 9 0.746958 1 Li pz + 65 0.711257 5 Li s 102 0.598756 6 Li s + 123 0.570604 7 Li s 54 -0.511946 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.823800D+00 + MO Center= 7.5D-01, -1.1D+00, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 1.105530 4 H px 52 1.036850 4 H s + 7 -0.870862 1 Li px 57 -0.832826 4 H px + 32 -0.605381 2 H s 36 -0.556225 2 H pz + 9 0.530620 1 Li pz 6 -0.499525 1 Li s + 123 -0.425709 7 Li s 39 0.417596 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.830975D+00 + MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.640753 3 H px 46 -0.641493 3 H pz + 151 -0.626213 8 H px 153 0.627002 8 H pz + 47 -0.466730 3 H px 49 0.467294 3 H pz + 154 0.458593 8 H px 156 -0.459186 8 H pz + 52 0.264728 4 H s 32 -0.257284 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.840275D+00 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.915339 3 H py 152 -0.890908 8 H py + 48 -0.676541 3 H py 98 0.660092 6 Li s + 155 0.661356 8 H py 10 -0.468538 1 Li s + 14 0.345052 1 Li s 102 -0.336915 6 Li s + 6 -0.290223 1 Li s 65 0.258649 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.972344D+00 + MO Center= 6.0D-01, -1.3D+00, -3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.213704 5 Li s 56 -1.011109 4 H pz + 59 0.906463 4 H pz 123 -0.880407 7 Li s + 34 0.654861 2 H px 37 -0.592047 2 H px + 94 -0.427322 6 Li s 55 0.409706 4 H py + 58 -0.364402 4 H py 97 0.358289 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.974001D+00 + MO Center= -2.7D-01, -1.3D+00, 6.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.896886 6 Li s 123 -0.991923 7 Li s + 34 0.984444 2 H px 37 -0.875735 2 H px + 56 0.611543 4 H pz 59 -0.539644 4 H pz + 65 -0.518714 5 Li s 115 -0.512530 6 Li dyy + 14 0.504024 1 Li s 98 -0.473985 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.305094D+00 + MO Center= -1.9D-01, -6.3D-01, -2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.764793 5 Li s 123 2.741163 7 Li s + 94 2.599571 6 Li s 6 -1.856222 1 Li s + 60 -0.887424 5 Li s 118 -0.880076 7 Li s + 89 -0.836194 6 Li s 88 -0.710631 5 Li dzz + 83 -0.706131 5 Li dxx 86 -0.702420 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.336100D+00 + MO Center= -5.7D-01, -7.6D-02, -5.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.394793 5 Li s 123 -3.406863 7 Li s + 60 -1.131565 5 Li s 118 1.135254 7 Li s + 73 1.017296 5 Li s 131 -1.017732 7 Li s + 88 -0.901552 5 Li dzz 141 0.904876 7 Li dxx + 86 -0.894993 5 Li dyy 144 0.898200 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.377790D+00 + MO Center= -4.1D-01, -9.6D-01, -4.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.908516 1 Li s 65 1.782357 5 Li s + 123 1.790484 7 Li s 94 -1.579824 6 Li s + 14 1.248644 1 Li s 1 -1.031740 1 Li s + 102 -0.934993 6 Li s 2 0.826518 1 Li s + 27 -0.745236 1 Li dyy 89 0.743365 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.407285D+00 + MO Center= 8.5D-02, -1.5D+00, 7.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.238789 1 Li s 94 2.984917 6 Li s + 89 -1.155273 6 Li s 1 -1.072891 1 Li s + 90 0.956156 6 Li s 24 -0.840082 1 Li dxx + 29 -0.839135 1 Li dzz 2 0.831620 1 Li s + 27 -0.834054 1 Li dyy 14 0.796960 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.020285D+00 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.710855 3 H s 148 -1.718179 8 H s + 102 -1.278767 6 Li s 14 1.034185 1 Li s + 47 0.966150 3 H px 49 0.964264 3 H pz + 154 0.964415 8 H px 156 0.962638 8 H pz + 44 -0.836613 3 H px 46 -0.834988 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782601D+00 - MO Center= -2.5D+00, -2.1D-02, 1.5D+00, r^2= 2.0D-01 + Vector 1 Occ=1.000000D+00 E=-1.783651D+00 + MO Center= 1.4D+00, -2.5D-02, -2.6D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586399 7 Li s 119 0.436989 7 Li s + 60 0.586217 5 Li s 61 0.436831 5 Li s + 65 0.078181 5 Li s 131 0.036682 7 Li s + 83 -0.033645 5 Li dxx 88 -0.033330 5 Li dzz + 86 -0.032836 5 Li dyy 73 -0.030017 5 Li s + 118 0.028753 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782563D+00 - MO Center= 1.5D+00, -2.5D-03, -2.5D+00, r^2= 2.0D-01 + Vector 2 Occ=1.000000D+00 E=-1.783617D+00 + MO Center= -2.6D+00, -4.4D-02, 1.4D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586391 5 Li s 61 0.437033 5 Li s + 118 0.586210 7 Li s 119 0.436876 7 Li s + 123 0.077940 7 Li s 73 0.039786 5 Li s + 131 -0.033802 7 Li s 146 -0.033574 7 Li dzz + 141 -0.033164 7 Li dxx 144 -0.032716 7 Li dyy + 60 -0.028610 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.765151D+00 + Vector 3 Occ=1.000000D+00 E=-1.764220D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587161 6 Li s 90 0.435437 6 Li s + 89 0.587143 6 Li s 90 0.435476 6 Li s + 94 0.084453 6 Li s 112 -0.039764 6 Li dxx + 117 -0.039680 6 Li dzz 115 -0.035249 6 Li dyy + 102 -0.025695 6 Li s 98 0.025048 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.757644D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.755673D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587186 1 Li s 2 0.433739 1 Li s + 1 0.587200 1 Li s 2 0.433691 1 Li s + 6 0.097254 1 Li s 29 -0.045807 1 Li dzz + 10 0.045577 1 Li s 14 -0.045774 1 Li s + 24 -0.045761 1 Li dxx 27 -0.042216 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.667608D-01 - MO Center= 3.7D-01, 3.2D+00, 3.8D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.656494D-01 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246266 3 H s 148 0.244137 8 H s - 42 0.192972 3 H s 149 0.191451 8 H s - 40 0.182857 3 H s 147 0.182574 8 H s + 41 0.246458 3 H s 148 0.244464 8 H s + 42 0.194250 3 H s 149 0.190150 8 H s + 40 0.182677 3 H s 147 0.182348 8 H s + 14 -0.140197 1 Li s 73 0.073845 5 Li s + 131 0.074028 7 Li s 10 -0.054389 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.859170D-01 - MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.858531D-01 + MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.283966 2 H s 52 0.283914 4 H s - 94 0.195677 6 Li s 6 0.187773 1 Li s - 31 0.167145 2 H s 51 0.167215 4 H s + 32 0.287401 2 H s 52 0.287260 4 H s + 94 0.192684 6 Li s 6 0.189727 1 Li s + 31 0.167293 2 H s 51 0.167164 4 H s + 98 0.132355 6 Li s 65 0.126750 5 Li s + 123 0.126692 7 Li s 33 -0.117979 2 H s - Vector 7 Occ=1.000000D+00 E=-2.580107D-01 - MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.572879D-01 + MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.310888 2 H s 52 -0.310567 4 H s - 31 0.188727 2 H s 51 -0.188676 4 H s - 65 -0.162220 5 Li s 123 0.161945 7 Li s + 32 0.315790 2 H s 52 -0.315876 4 H s + 31 0.188422 2 H s 51 -0.188493 4 H s + 65 -0.162445 5 Li s 123 0.162004 7 Li s + 30 0.124902 2 H s 50 -0.124943 4 H s + 61 0.059142 5 Li s 119 -0.058996 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.593543D-01 - MO Center= -8.1D-01, 5.0D-01, -8.4D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.598988D-01 + MO Center= -8.8D-01, 4.4D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.440325 5 Li s 123 0.436194 7 Li s - 69 0.402160 5 Li s 127 0.398214 7 Li s - 14 0.217556 1 Li s 102 -0.203370 6 Li s - 98 -0.184421 6 Li s 68 -0.167326 5 Li pz - 124 -0.165440 7 Li px + 65 0.443845 5 Li s 123 0.437304 7 Li s + 69 0.392616 5 Li s 127 0.386634 7 Li s + 14 0.260856 1 Li s 102 -0.234821 6 Li s + 98 -0.185836 6 Li s 68 -0.173428 5 Li pz + 124 -0.170466 7 Li px 53 -0.120610 4 H s - Vector 9 Occ=0.000000D+00 E=-1.560512D-01 - MO Center= -7.1D-01, 6.2D-01, -6.5D-01, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.563180D-01 + MO Center= -8.2D-01, 5.6D-01, -7.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -0.433996 7 Li s 65 0.430018 5 Li s - 127 -0.427256 7 Li s 69 0.423348 5 Li s - 73 0.400888 5 Li s 131 -0.401387 7 Li s - 124 0.181742 7 Li px 68 -0.180505 5 Li pz - 33 0.168092 2 H s 53 -0.167267 4 H s + 123 -0.440168 7 Li s 65 0.433651 5 Li s + 127 -0.413082 7 Li s 69 0.406854 5 Li s + 73 0.389761 5 Li s 131 -0.390637 7 Li s + 124 0.187502 7 Li px 68 -0.185297 5 Li pz + 33 0.173209 2 H s 53 -0.171690 4 H s - Vector 10 Occ=0.000000D+00 E=-1.425656D-01 - MO Center= 1.5D+00, -1.3D+00, 1.5D+00, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.419080D-01 + MO Center= 1.6D+00, -1.3D+00, 1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.684203 6 Li s 102 0.482253 6 Li s - 94 0.259981 6 Li s 14 -0.253350 1 Li s - 6 -0.231185 1 Li s 33 -0.168915 2 H s - 53 -0.169108 4 H s + 98 0.696248 6 Li s 102 0.464282 6 Li s + 94 0.266253 6 Li s 6 -0.222797 1 Li s + 14 -0.183878 1 Li s 33 -0.178741 2 H s + 53 -0.178966 4 H s 99 0.134731 6 Li px + 101 0.132213 6 Li pz 95 0.128583 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.304595D-01 - MO Center= -6.3D-01, -2.4D+00, -6.3D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.302892D-01 + MO Center= -6.9D-01, -2.4D+00, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.937596 1 Li s 10 0.493478 1 Li s - 98 0.439599 6 Li s 33 -0.366180 2 H s - 53 -0.367202 4 H s 73 -0.315103 5 Li s - 131 -0.314477 7 Li s 6 0.238262 1 Li s - 102 -0.200155 6 Li s 12 -0.182766 1 Li py + 14 1.008298 1 Li s 10 0.508323 1 Li s + 98 0.411711 6 Li s 33 -0.358244 2 H s + 53 -0.359308 4 H s 73 -0.329091 5 Li s + 131 -0.329235 7 Li s 102 -0.248119 6 Li s + 6 0.236542 1 Li s 12 -0.181502 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.125403D-01 - MO Center= -2.6D-01, -7.3D-01, -2.7D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.124517D-01 + MO Center= -3.3D-01, -6.7D-01, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.988235 1 Li s 102 -0.507487 6 Li s - 100 -0.267866 6 Li py 70 0.242487 5 Li px - 130 0.241877 7 Li pz 73 -0.203446 5 Li s - 131 -0.198824 7 Li s 71 -0.195555 5 Li py - 129 -0.195328 7 Li py 6 -0.171582 1 Li s + 14 1.041723 1 Li s 102 -0.458601 6 Li s + 70 0.257530 5 Li px 130 0.256879 7 Li pz + 73 -0.252446 5 Li s 131 -0.248172 7 Li s + 100 -0.234963 6 Li py 71 -0.192011 5 Li py + 129 -0.191665 7 Li py 99 -0.173553 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.075847D-01 - MO Center= -1.3D-01, -2.4D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.070934D-01 + MO Center= -1.8D-01, -2.2D-01, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.079262 5 Li s 131 -1.079878 7 Li s - 33 0.515281 2 H s 53 -0.515035 4 H s - 128 -0.350005 7 Li px 72 0.348120 5 Li pz - 17 0.335781 1 Li pz 15 -0.329735 1 Li px - 101 -0.269176 6 Li pz 69 0.265302 5 Li s + 73 1.240074 5 Li s 131 -1.241529 7 Li s + 33 0.515702 2 H s 53 -0.515830 4 H s + 17 0.392039 1 Li pz 15 -0.385386 1 Li px + 128 -0.343797 7 Li px 72 0.342084 5 Li pz + 101 -0.269022 6 Li pz 69 0.266258 5 Li s - Vector 14 Occ=0.000000D+00 E=-9.950787D-02 - MO Center= 6.1D-01, -2.1D-01, 5.6D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.906420D-02 + MO Center= 6.7D-01, -2.6D-01, 5.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.072175 6 Li s 14 -1.475611 1 Li s - 43 -0.961732 3 H s 150 0.882283 8 H s - 100 0.649999 6 Li py 10 0.369222 1 Li s - 104 0.359356 6 Li py 103 -0.336996 6 Li px - 105 -0.331116 6 Li pz 53 -0.310390 4 H s + 102 2.118819 6 Li s 14 -1.560047 1 Li s + 43 -0.958470 3 H s 150 0.871798 8 H s + 100 0.679636 6 Li py 104 0.341077 6 Li py + 103 -0.338017 6 Li px 105 -0.333912 6 Li pz + 10 0.324396 1 Li s 53 -0.275616 4 H s - Vector 15 Occ=0.000000D+00 E=-9.824565D-02 - MO Center= -5.1D-02, -1.1D+00, -9.3D-03, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.833126D-02 + MO Center= -9.9D-02, -1.1D+00, -1.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.480717 2 H s 53 -0.471690 4 H s - 129 0.464239 7 Li py 71 -0.458542 5 Li py - 73 0.412059 5 Li s 131 -0.406913 7 Li s - 101 -0.352890 6 Li pz 99 0.350614 6 Li px - 130 -0.261263 7 Li pz 70 0.256787 5 Li px + 33 0.497458 2 H s 53 -0.483074 4 H s + 129 0.455549 7 Li py 71 -0.445366 5 Li py + 73 0.432664 5 Li s 131 -0.423333 7 Li s + 101 -0.357323 6 Li pz 99 0.354471 6 Li px + 130 -0.268915 7 Li pz 70 0.261177 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.851861D-02 - MO Center= -2.1D-01, -1.4D-01, -2.0D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.844747D-02 + MO Center= -2.4D-01, -3.7D-02, -2.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.404899 6 Li s 14 1.308903 1 Li s - 12 0.445333 1 Li py 129 -0.416895 7 Li py - 71 -0.414423 5 Li py 103 0.343555 6 Li px - 105 0.338029 6 Li pz 100 0.330205 6 Li py - 72 -0.300303 5 Li pz 128 -0.300099 7 Li px + 102 -1.492527 6 Li s 14 1.419170 1 Li s + 12 0.488103 1 Li py 129 -0.391848 7 Li py + 71 -0.389233 5 Li py 103 0.359021 6 Li px + 105 0.353071 6 Li pz 72 -0.328321 5 Li pz + 128 -0.328671 7 Li px 33 0.299896 2 H s - Vector 17 Occ=0.000000D+00 E=-7.353759D-02 - MO Center= 4.8D-01, -1.0D+00, 4.3D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.361780D-02 + MO Center= 5.1D-01, -1.0D+00, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.208417 5 Li s 131 -1.156725 7 Li s - 53 -1.064045 4 H s 33 1.047699 2 H s - 99 0.812138 6 Li px 101 -0.812487 6 Li pz - 130 0.471875 7 Li pz 70 -0.455379 5 Li px - 76 0.419103 5 Li pz 134 0.416605 7 Li pz + 73 1.258078 5 Li s 131 -1.157317 7 Li s + 53 -1.097626 4 H s 33 1.085469 2 H s + 99 0.835880 6 Li px 101 -0.836339 6 Li pz + 130 0.473160 7 Li pz 70 -0.461165 5 Li px + 76 0.411022 5 Li pz 134 0.407308 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.308121D-02 - MO Center= 5.0D-01, 1.1D-01, 5.3D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.320644D-02 + MO Center= 4.3D-01, -2.7D-01, 4.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.921904 6 Li s 14 -3.219219 1 Li s - 150 1.633344 8 H s 43 -1.238968 3 H s - 69 -0.973870 5 Li s 127 -0.971361 7 Li s - 98 0.837243 6 Li s 104 0.789336 6 Li py - 16 -0.773440 1 Li py 128 -0.761845 7 Li px + 102 3.420567 6 Li s 150 1.559637 8 H s + 14 -1.444464 1 Li s 43 -1.253379 3 H s + 131 -1.247484 7 Li s 73 -1.180790 5 Li s + 10 0.983715 1 Li s 69 -0.981853 5 Li s + 127 -0.977635 7 Li s 98 0.786567 6 Li s - Vector 19 Occ=0.000000D+00 E=-7.236407D-02 - MO Center= 2.6D-01, 2.0D+00, 2.6D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.147059D-02 + MO Center= 2.6D-01, 2.2D+00, 2.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.518875 1 Li s 73 -4.625987 5 Li s - 131 -4.615096 7 Li s 102 -1.423011 6 Li s - 10 1.104413 1 Li s 98 0.871924 6 Li s - 16 0.828581 1 Li py 134 0.820197 7 Li pz - 76 -0.815186 5 Li pz 74 0.805915 5 Li px + 14 10.101591 1 Li s 73 -4.389989 5 Li s + 131 -4.383279 7 Li s 102 -2.420133 6 Li s + 10 1.038461 1 Li s 16 0.972291 1 Li py + 134 0.840650 7 Li pz 74 0.827118 5 Li px + 98 0.768680 6 Li s 76 -0.742211 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.569531D-02 - MO Center= 3.8D-01, -6.3D-01, 3.5D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.529932D-02 + MO Center= 3.8D-01, -5.1D-01, 3.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.418294 6 Li s 73 -3.420245 5 Li s - 131 -3.410745 7 Li s 14 -2.119944 1 Li s - 43 -1.716074 3 H s 150 1.379628 8 H s - 103 -1.332587 6 Li px 105 -1.324470 6 Li pz - 98 1.124425 6 Li s 10 -1.001559 1 Li s + 102 9.727975 6 Li s 73 -3.701091 5 Li s + 131 -3.696120 7 Li s 14 -1.917878 1 Li s + 43 -1.791082 3 H s 150 1.452695 8 H s + 103 -1.398920 6 Li px 105 -1.391830 6 Li pz + 98 1.157612 6 Li s 33 -0.956456 2 H s - Vector 21 Occ=0.000000D+00 E=-6.274791D-02 - MO Center= -8.9D-01, -2.8D+00, -9.0D-01, r^2= 3.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.206874D-02 + MO Center= -8.9D-01, -2.9D+00, -9.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.865997 6 Li s 14 -1.923881 1 Li s - 10 1.587544 1 Li s 73 -0.959586 5 Li s - 98 -0.919242 6 Li s 131 -0.906273 7 Li s - 15 -0.881735 1 Li px 33 0.882999 2 H s - 53 0.879673 4 H s 17 -0.845406 1 Li pz + 14 3.032764 1 Li s 102 -3.033220 6 Li s + 10 -1.636945 1 Li s 15 1.036845 1 Li px + 17 0.993431 1 Li pz 33 -0.973019 2 H s + 53 -0.974381 4 H s 98 0.951388 6 Li s + 100 0.638249 6 Li py 12 -0.563832 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.108521D-02 - MO Center= 5.9D-01, 2.2D-01, 6.1D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.102296D-02 + MO Center= 4.8D-01, 1.4D-01, 5.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.834692 7 Li s 73 2.719161 5 Li s - 103 -1.390203 6 Li px 105 1.390363 6 Li pz - 132 -1.175793 7 Li px 76 1.151137 5 Li pz - 101 1.038350 6 Li pz 99 -1.022144 6 Li px - 17 -0.923341 1 Li pz 15 0.892511 1 Li px + 131 -3.031857 7 Li s 73 2.904792 5 Li s + 103 -1.345362 6 Li px 105 1.330448 6 Li pz + 132 -1.204388 7 Li px 76 1.178664 5 Li pz + 101 1.016509 6 Li pz 99 -1.000669 6 Li px + 17 -0.844531 1 Li pz 15 0.797371 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.404403D-02 - MO Center= 2.2D+00, -4.8D-01, 2.2D+00, r^2= 4.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.301065D-02 + MO Center= 1.8D+00, -2.8D-01, 1.7D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.987464 1 Li s 102 -8.799242 6 Li s - 73 -3.770379 5 Li s 131 -3.732339 7 Li s - 10 3.411368 1 Li s 103 2.182735 6 Li px - 105 2.140647 6 Li pz 15 1.902599 1 Li px - 17 1.878341 1 Li pz 98 -1.863733 6 Li s + 14 16.037239 1 Li s 102 -7.200373 6 Li s + 73 -4.051244 5 Li s 131 -4.022113 7 Li s + 10 3.431537 1 Li s 103 1.872526 6 Li px + 105 1.834601 6 Li pz 15 1.467912 1 Li px + 98 -1.463825 6 Li s 17 1.454972 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.256819D-02 - MO Center= -7.1D-01, 3.3D-01, -1.1D+00, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.227930D-02 + MO Center= -3.2D-01, 1.6D-02, -6.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.173357 6 Li s 73 -2.866824 5 Li s - 131 -2.868504 7 Li s 98 2.306833 6 Li s - 43 -1.244512 3 H s 105 -1.248280 6 Li pz - 103 -1.239278 6 Li px 15 -1.195604 1 Li px - 17 -1.133914 1 Li pz 150 1.035430 8 H s + 102 9.037988 6 Li s 14 -4.683422 1 Li s + 98 2.803548 6 Li s 131 -2.026480 7 Li s + 73 -1.981562 5 Li s 103 -1.703298 6 Li px + 105 -1.696139 6 Li pz 15 -1.623382 1 Li px + 17 -1.555637 1 Li pz 43 -1.481141 3 H s - Vector 25 Occ=0.000000D+00 E=-5.212549D-02 - MO Center= -1.6D+00, 1.2D+00, -1.2D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.170490D-02 + MO Center= -1.7D+00, 1.2D+00, -1.3D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.956859 7 Li px 76 0.898792 5 Li pz - 17 -0.783153 1 Li pz 128 -0.760317 7 Li px - 72 0.739873 5 Li pz 15 0.685424 1 Li px - 103 -0.666883 6 Li px 127 -0.606681 7 Li s - 53 -0.597006 4 H s 69 0.587346 5 Li s + 132 0.814076 7 Li px 128 0.752905 7 Li px + 76 -0.743181 5 Li pz 17 0.725095 1 Li pz + 72 -0.727563 5 Li pz 127 0.654463 7 Li s + 53 0.638049 4 H s 69 -0.623717 5 Li s + 15 -0.617682 1 Li px 33 -0.594549 2 H s - Vector 26 Occ=0.000000D+00 E=-4.760096D-02 - MO Center= -1.2D+00, -2.1D+00, -1.2D+00, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.671119D-02 + MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.718204 1 Li s 102 -5.664359 6 Li s - 15 1.839237 1 Li px 17 1.787418 1 Li pz - 10 1.751559 1 Li s 73 -1.520087 5 Li s - 131 -1.485220 7 Li s 16 1.084065 1 Li py - 33 -0.886928 2 H s 53 -0.880620 4 H s + 14 8.209896 1 Li s 102 -6.488751 6 Li s + 10 2.092971 1 Li s 15 1.774619 1 Li px + 17 1.695321 1 Li pz 33 -0.981093 2 H s + 53 -0.976406 4 H s 11 0.911596 1 Li px + 13 0.890831 1 Li pz 16 0.886572 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.664447D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.605730D-02 + MO Center= -1.2D+00, -2.1D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.401298 5 Li s 131 -3.411400 7 Li s - 17 2.314135 1 Li pz 15 -2.243897 1 Li px - 103 0.631205 6 Li px 105 -0.631858 6 Li pz - 76 0.452431 5 Li pz 132 -0.448633 7 Li px - 127 -0.352082 7 Li s 69 0.339185 5 Li s + 73 4.595667 5 Li s 131 -4.616585 7 Li s + 17 2.767340 1 Li pz 15 -2.682335 1 Li px + 103 0.575740 6 Li px 105 -0.572653 6 Li pz + 76 0.563534 5 Li pz 132 -0.560544 7 Li px + 127 -0.483937 7 Li s 69 0.465818 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.204144D-02 - MO Center= -2.2D-02, -1.1D+00, -5.7D-02, r^2= 6.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.072865D-02 + MO Center= 1.1D-01, -1.2D+00, 7.1D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.031478 1 Li s 102 8.425871 6 Li s - 131 -8.454616 7 Li s 73 -8.341346 5 Li s - 16 3.230902 1 Li py 104 2.264990 6 Li py - 10 -1.811661 1 Li s 132 -1.407439 7 Li px - 76 -1.379157 5 Li pz 103 -1.280388 6 Li px + 14 9.111356 1 Li s 131 -7.260920 7 Li s + 73 -7.046191 5 Li s 102 5.806848 6 Li s + 16 3.177436 1 Li py 104 1.940308 6 Li py + 10 -1.834836 1 Li s 132 -1.274976 7 Li px + 103 -1.038534 6 Li px 76 -1.012474 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.152125D-02 - MO Center= 4.6D-01, -1.6D+00, 4.5D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.065008D-02 + MO Center= 4.0D-01, -1.5D+00, 4.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.815612 5 Li s 131 -1.561380 7 Li s - 76 1.129069 5 Li pz 132 -1.074011 7 Li px - 17 -1.024237 1 Li pz 15 0.988309 1 Li px - 75 0.981253 5 Li py 105 0.961690 6 Li pz - 133 -0.961991 7 Li py 103 -0.926604 6 Li px + 17 1.530572 1 Li pz 73 -1.415085 5 Li s + 15 -1.390723 1 Li px 14 1.329729 1 Li s + 75 -1.219747 5 Li py 76 -1.115543 5 Li pz + 133 1.029777 7 Li py 105 -1.011648 6 Li pz + 132 0.791047 7 Li px 103 0.775446 6 Li px - Vector 30 Occ=0.000000D+00 E=-3.939414D-02 - MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.828899D-02 + MO Center= -1.8D+00, -1.6D+00, -1.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.440378 1 Li s 73 -9.242422 5 Li s - 131 -9.222455 7 Li s 102 8.455174 6 Li s - 16 3.237170 1 Li py 76 -2.182180 5 Li pz - 132 -2.170349 7 Li px 15 1.436391 1 Li px - 17 1.427084 1 Li pz 98 1.382499 6 Li s + 14 12.506712 1 Li s 73 -9.608649 5 Li s + 131 -9.626979 7 Li s 102 7.218622 6 Li s + 16 3.497343 1 Li py 76 -2.237448 5 Li pz + 132 -2.228087 7 Li px 15 1.577049 1 Li px + 17 1.577946 1 Li pz 98 1.213051 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.342859D-02 - MO Center= 5.2D-01, -1.0D+00, 4.6D-01, r^2= 8.1D+01 + Vector 31 Occ=0.000000D+00 E=-3.321908D-02 + MO Center= -1.7D-01, -1.7D+00, -1.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.422237 1 Li s 73 -22.292965 5 Li s - 131 -21.395664 7 Li s 102 10.073606 6 Li s - 76 -3.946270 5 Li pz 132 -3.814121 7 Li px - 74 3.468313 5 Li px 134 3.419069 7 Li pz - 75 3.102492 5 Li py 133 2.934478 7 Li py + 73 28.636790 5 Li s 131 -28.717629 7 Li s + 17 9.670386 1 Li pz 15 -9.540994 1 Li px + 75 -4.318502 5 Li py 133 4.303754 7 Li py + 134 4.211316 7 Li pz 74 -4.137013 5 Li px + 69 3.797756 5 Li s 127 -3.800250 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.335150D-02 - MO Center= -1.6D-01, -1.9D+00, -9.8D-02, r^2= 6.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.172512D-02 + MO Center= 6.0D-01, -1.0D+00, 5.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.122853 7 Li s 73 28.467618 5 Li s - 17 9.607198 1 Li pz 15 -9.413073 1 Li px - 133 4.430245 7 Li py 75 -4.365869 5 Li py - 134 4.291495 7 Li pz 74 -4.129832 5 Li px - 69 3.574758 5 Li s 127 -3.590161 7 Li s + 14 37.785326 1 Li s 73 -22.200808 5 Li s + 131 -22.075252 7 Li s 102 7.317153 6 Li s + 76 -4.095286 5 Li pz 132 -4.032392 7 Li px + 134 3.444898 7 Li pz 74 3.374164 5 Li px + 16 2.983290 1 Li py 75 2.963445 5 Li py - Vector 33 Occ=0.000000D+00 E=-2.838738D-02 - MO Center= -9.4D-01, -7.9D-01, -9.3D-01, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.786663D-02 + MO Center= -1.1D+00, -7.4D-01, -1.1D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.614832 1 Li s 102 -6.169986 6 Li s - 73 -4.971341 5 Li s 131 -4.991030 7 Li s - 16 4.051853 1 Li py 74 2.872060 5 Li px - 134 2.834973 7 Li pz 104 -2.816042 6 Li py - 132 1.612917 7 Li px 76 1.576890 5 Li pz + 14 20.309954 1 Li s 102 -6.777601 6 Li s + 131 -6.517572 7 Li s 73 -6.459405 5 Li s + 16 4.264468 1 Li py 74 3.054217 5 Li px + 134 3.018165 7 Li pz 104 -2.616114 6 Li py + 98 1.464501 6 Li s 132 1.274663 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.647276D-02 - MO Center= 5.8D-01, -7.0D-01, 5.7D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.555890D-02 + MO Center= 4.3D-01, -7.6D-01, 4.4D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.082872 6 Li pz 103 3.974501 6 Li px - 73 3.601579 5 Li s 74 -3.591266 5 Li px - 134 3.586312 7 Li pz 131 -3.564796 7 Li s - 15 -3.382051 1 Li px 17 3.386344 1 Li pz - 101 1.207427 6 Li pz 99 -1.188079 6 Li px + 105 -4.353031 6 Li pz 103 4.281235 6 Li px + 74 -2.943131 5 Li px 134 2.945161 7 Li pz + 17 2.415339 1 Li pz 15 -2.400183 1 Li px + 132 1.442798 7 Li px 76 -1.363806 5 Li pz + 101 1.009338 6 Li pz 99 -0.994795 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.476447D-02 - MO Center= 1.5D+00, -1.7D+00, 1.4D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.311602D-02 + MO Center= 1.4D+00, -1.6D+00, 1.4D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.874910 1 Li s 102 -43.927692 6 Li s - 103 8.232219 6 Li px 105 8.050538 6 Li pz - 15 7.514645 1 Li px 17 7.430744 1 Li pz - 10 -3.603944 1 Li s 73 -2.992957 5 Li s - 131 -2.861078 7 Li s 98 2.063431 6 Li s + 14 51.897126 1 Li s 102 -47.655646 6 Li s + 103 8.830997 6 Li px 105 8.640014 6 Li pz + 15 7.982175 1 Li px 17 7.895010 1 Li pz + 10 -2.910277 1 Li s 73 -2.206554 5 Li s + 131 -1.957933 7 Li s 98 1.885627 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.332257D-02 - MO Center= -1.4D+00, 1.0D+00, -1.4D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.206321D-02 + MO Center= -1.3D+00, 6.7D-01, -1.3D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.500324 5 Li s 131 -17.397830 7 Li s - 76 5.158281 5 Li pz 132 -5.115979 7 Li px - 105 3.213922 6 Li pz 103 -3.054626 6 Li px - 33 -2.445657 2 H s 53 2.416852 4 H s - 75 -2.313236 5 Li py 133 2.276271 7 Li py + 73 15.116895 5 Li s 131 -15.062419 7 Li s + 76 4.835964 5 Li pz 132 -4.798701 7 Li px + 105 2.546774 6 Li pz 33 -2.352961 2 H s + 53 2.302470 4 H s 103 -2.282851 6 Li px + 134 2.041982 7 Li pz 74 -1.968823 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.091893D-02 - MO Center= -1.1D+00, -3.6D-01, -1.1D+00, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.976641D-02 + MO Center= -9.2D-01, -3.1D-01, -9.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.843239 1 Li s 102 -13.364923 6 Li s - 10 5.310301 1 Li s 69 -4.268314 5 Li s - 127 -4.266568 7 Li s 15 4.081305 1 Li px - 17 4.014338 1 Li pz 12 2.628031 1 Li py - 73 -2.610437 5 Li s 131 -2.597123 7 Li s + 14 20.627661 1 Li s 102 -11.649537 6 Li s + 10 6.329814 1 Li s 69 -4.379820 5 Li s + 73 -4.370958 5 Li s 127 -4.379829 7 Li s + 131 -4.341375 7 Li s 15 4.024449 1 Li px + 17 3.986056 1 Li pz 12 2.768312 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.899597D-02 - MO Center= -2.8D-01, 7.8D-01, -3.0D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-1.780405D-02 + MO Center= -3.6D-01, 1.1D+00, -3.6D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.869529 7 Li s 73 19.684355 5 Li s - 17 8.888580 1 Li pz 15 -8.690751 1 Li px - 69 -4.638071 5 Li s 127 4.624181 7 Li s - 134 3.898829 7 Li pz 74 -3.824216 5 Li px - 75 -3.768803 5 Li py 133 3.747625 7 Li py + 73 23.022831 5 Li s 131 -23.100280 7 Li s + 17 9.941922 1 Li pz 15 -9.772279 1 Li px + 69 -4.454390 5 Li s 127 4.459583 7 Li s + 134 4.314268 7 Li pz 74 -4.245087 5 Li px + 75 -4.249580 5 Li py 133 4.221640 7 Li py - Vector 39 Occ=0.000000D+00 E=-1.789700D-02 - MO Center= -4.9D-01, -1.8D-01, -4.8D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.631767D-02 + MO Center= -5.0D-01, -2.1D-01, -4.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.624334 1 Li s 73 -13.983869 5 Li s - 131 -13.837657 7 Li s 98 -5.355211 6 Li s - 33 4.268365 2 H s 53 4.249886 4 H s - 16 4.116188 1 Li py 15 2.846411 1 Li px - 17 2.698634 1 Li pz 74 2.654794 5 Li px + 14 26.340845 1 Li s 131 -14.133890 7 Li s + 73 -14.054202 5 Li s 98 -5.400613 6 Li s + 53 4.320364 4 H s 16 4.293664 1 Li py + 33 4.310366 2 H s 10 -2.887952 1 Li s + 15 2.699140 1 Li px 17 2.632507 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.464212D-02 - MO Center= 4.4D-01, -7.7D-01, 4.3D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.387979D-02 + MO Center= 3.8D-01, -7.4D-01, 3.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.891032 1 Li s 102 -28.642801 6 Li s - 73 -9.882758 5 Li s 131 -9.907889 7 Li s - 10 8.325805 1 Li s 98 -6.628034 6 Li s - 16 4.774149 1 Li py 15 4.508165 1 Li px - 17 4.444580 1 Li pz 103 4.372651 6 Li px + 14 45.779304 1 Li s 102 -26.670355 6 Li s + 73 -9.811465 5 Li s 131 -9.816663 7 Li s + 10 8.277023 1 Li s 98 -6.720367 6 Li s + 16 5.175671 1 Li py 103 4.015430 6 Li px + 105 3.962954 6 Li pz 15 3.592884 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.009059D-02 - MO Center= -7.5D-01, 4.2D-01, -7.4D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.043333D-02 + MO Center= -8.3D-01, 3.0D-01, -8.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.181108 6 Li s 73 -10.341124 5 Li s - 131 -10.240742 7 Li s 14 -8.460694 1 Li s - 98 4.563441 6 Li s 103 -4.260769 6 Li px - 105 -4.203861 6 Li pz 43 3.195466 3 H s - 15 -2.951710 1 Li px 17 -2.916579 1 Li pz + 102 27.129589 6 Li s 73 -10.431051 5 Li s + 131 -10.325456 7 Li s 14 -7.194741 1 Li s + 98 5.035870 6 Li s 103 -4.054602 6 Li px + 105 -4.007190 6 Li pz 43 3.261881 3 H s + 15 -2.922004 1 Li px 17 -2.887617 1 Li pz - Vector 42 Occ=0.000000D+00 E= 9.493775D-04 - MO Center= -4.5D-01, -3.5D-01, -4.5D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 2.149753D-03 + MO Center= -3.9D-01, -5.4D-01, -3.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.920931 1 Li s 73 -11.262428 5 Li s - 131 -11.135724 7 Li s 10 6.903502 1 Li s - 69 -4.755132 5 Li s 127 -4.760334 7 Li s - 16 3.543066 1 Li py 98 -3.004205 6 Li s - 74 2.202172 5 Li px 134 2.210463 7 Li pz + 14 22.896199 1 Li s 73 -11.202252 5 Li s + 131 -10.943893 7 Li s 10 6.914169 1 Li s + 69 -4.704845 5 Li s 127 -4.707630 7 Li s + 16 3.717552 1 Li py 98 -3.349485 6 Li s + 12 2.140701 1 Li py 74 2.143063 5 Li px - Vector 43 Occ=0.000000D+00 E= 2.993905D-03 - MO Center= -6.3D-01, -1.9D+00, -6.5D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.954259D-03 + MO Center= -6.5D-01, -2.0D+00, -6.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.744665 7 Li s 73 13.512398 5 Li s - 17 5.995906 1 Li pz 15 -5.842420 1 Li px - 53 1.953036 4 H s 33 -1.920912 2 H s - 134 1.845379 7 Li pz 74 -1.773854 5 Li px - 75 -1.674417 5 Li py 133 1.679890 7 Li py + 131 -13.748154 7 Li s 73 13.350841 5 Li s + 17 6.261376 1 Li pz 15 -6.086957 1 Li px + 134 1.792828 7 Li pz 74 -1.693158 5 Li px + 133 1.681652 7 Li py 75 -1.670371 5 Li py + 53 1.565988 4 H s 33 -1.513291 2 H s - Vector 44 Occ=0.000000D+00 E= 4.935045D-03 - MO Center= -5.8D-01, 8.4D-01, -5.6D-01, r^2= 4.1D+01 + Vector 44 Occ=0.000000D+00 E= 5.344932D-03 + MO Center= -5.6D-01, 8.6D-01, -5.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.748498 1 Li s 102 -8.382457 6 Li s - 73 -3.786119 5 Li s 10 3.741432 1 Li s - 131 -3.720526 7 Li s 69 -3.640273 5 Li s - 127 -3.631283 7 Li s 98 -3.424016 6 Li s - 15 2.781937 1 Li px 17 2.696699 1 Li pz + 14 16.820965 1 Li s 102 -7.589029 6 Li s + 10 4.785726 1 Li s 69 -4.138455 5 Li s + 127 -4.135372 7 Li s 98 -3.990626 6 Li s + 73 -3.627101 5 Li s 131 -3.582259 7 Li s + 15 2.519087 1 Li px 17 2.437060 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.189700D-03 - MO Center= -6.1D-01, -1.3D+00, -5.9D-01, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 8.286442D-03 + MO Center= -5.7D-01, -1.1D+00, -5.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.082940 5 Li s 131 -12.024682 7 Li s - 33 -4.844341 2 H s 53 4.824671 4 H s - 17 3.342004 1 Li pz 15 -3.263206 1 Li px - 75 -2.126609 5 Li py 133 2.116950 7 Li py - 105 1.440396 6 Li pz 103 -1.374418 6 Li px + 131 -13.613610 7 Li s 73 13.509922 5 Li s + 33 -4.562889 2 H s 53 4.542045 4 H s + 17 4.306822 1 Li pz 15 -4.174586 1 Li px + 75 -2.507303 5 Li py 133 2.513216 7 Li py + 134 1.522294 7 Li pz 74 -1.471724 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.521148D-03 - MO Center= 8.1D-04, -9.2D-02, -1.3D-02, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.816018D-03 + MO Center= -1.0D-01, -1.2D-01, -1.1D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.405620 1 Li s 73 -12.648116 5 Li s - 131 -12.258263 7 Li s 10 -4.024781 1 Li s - 76 -2.860291 5 Li pz 132 -2.778358 7 Li px - 69 2.422689 5 Li s 15 2.408131 1 Li px - 127 2.379543 7 Li s 17 2.287316 1 Li pz + 14 28.667031 1 Li s 73 -13.490838 5 Li s + 131 -12.958581 7 Li s 10 -3.282571 1 Li s + 76 -3.061791 5 Li pz 132 -2.964150 7 Li px + 15 2.867454 1 Li px 17 2.691328 1 Li pz + 102 -2.511929 6 Li s 75 2.090572 5 Li py - Vector 47 Occ=0.000000D+00 E= 1.305157D-02 - MO Center= -4.9D-01, 9.9D-02, -4.9D-01, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.430992D-02 + MO Center= -5.4D-01, -1.0D-01, -5.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.659152 7 Li s 73 10.330428 5 Li s - 53 2.547079 4 H s 33 -2.530881 2 H s - 127 2.342828 7 Li s 69 -2.291307 5 Li s - 132 -2.161814 7 Li px 76 2.113856 5 Li pz - 134 2.079373 7 Li pz 74 -2.009760 5 Li px + 131 -14.050988 7 Li s 73 13.659675 5 Li s + 33 -3.561699 2 H s 53 3.576581 4 H s + 17 2.646297 1 Li pz 15 -2.602763 1 Li px + 132 -2.585371 7 Li px 76 2.528316 5 Li pz + 127 2.511283 7 Li s 69 -2.462300 5 Li s - Vector 48 Occ=0.000000D+00 E= 1.822256D-02 - MO Center= 5.2D-01, -1.4D+00, 5.2D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.866491D-02 + MO Center= 4.9D-01, -1.3D+00, 4.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.026226 6 Li s 131 -11.155476 7 Li s - 73 -11.094527 5 Li s 98 -8.849689 6 Li s - 103 -3.160460 6 Li px 105 -3.095399 6 Li pz - 76 -2.815697 5 Li pz 132 -2.817567 7 Li px - 33 2.773277 2 H s 53 2.750220 4 H s + 102 20.734617 6 Li s 131 -11.072087 7 Li s + 73 -11.015371 5 Li s 98 -9.142633 6 Li s + 103 -3.065920 6 Li px 105 -3.006658 6 Li pz + 33 2.923034 2 H s 53 2.880112 4 H s + 76 -2.766173 5 Li pz 132 -2.764314 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.308139D-02 - MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.317745D-02 + MO Center= -8.7D-01, -1.1D+00, -8.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.154695 6 Li s 73 -7.740264 5 Li s - 131 -7.636003 7 Li s 98 -7.528238 6 Li s - 10 4.365846 1 Li s 103 -2.782063 6 Li px - 105 -2.737039 6 Li pz 15 -2.103111 1 Li px - 17 -2.104556 1 Li pz 11 2.031098 1 Li px + 102 16.721624 6 Li s 98 -6.983778 6 Li s + 73 -6.607603 5 Li s 131 -6.422305 7 Li s + 10 4.255551 1 Li s 14 -3.864408 1 Li s + 103 -3.033074 6 Li px 105 -2.982579 6 Li pz + 17 -2.712129 1 Li pz 15 -2.682151 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.688149D-02 - MO Center= -5.3D-01, -5.2D-01, -5.1D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.679316D-02 + MO Center= -6.8D-01, -5.0D-01, -6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.591713 5 Li s 131 -28.651346 7 Li s - 17 8.289039 1 Li pz 15 -8.167078 1 Li px - 134 4.406653 7 Li pz 74 -4.321895 5 Li px - 75 -3.912595 5 Li py 133 3.886555 7 Li py - 76 3.503599 5 Li pz 132 -3.462103 7 Li px + 73 25.396380 5 Li s 131 -25.484129 7 Li s + 17 7.889352 1 Li pz 15 -7.785364 1 Li px + 134 4.057761 7 Li pz 33 3.971285 2 H s + 74 -3.974822 5 Li px 53 -3.952800 4 H s + 75 -3.422525 5 Li py 133 3.405770 7 Li py - Vector 51 Occ=0.000000D+00 E= 2.982294D-02 - MO Center= 1.4D-01, -5.5D-01, 1.5D-01, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 2.894114D-02 + MO Center= 1.7D-01, -6.2D-01, 1.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.969066 5 Li s 131 -8.991966 7 Li s - 105 3.028539 6 Li pz 69 -2.999143 5 Li s - 127 2.982642 7 Li s 103 -2.963711 6 Li px - 132 -2.398701 7 Li px 76 2.385015 5 Li pz - 101 -1.906099 6 Li pz 99 1.864405 6 Li px + 73 13.390775 5 Li s 131 -13.352195 7 Li s + 69 -3.419810 5 Li s 127 3.409861 7 Li s + 105 3.256010 6 Li pz 103 -3.209483 6 Li px + 76 2.962088 5 Li pz 132 -2.962755 7 Li px + 17 2.203807 1 Li pz 15 -2.179735 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.189328D-02 - MO Center= -1.9D-01, -1.4D+00, -1.9D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.194036D-02 + MO Center= -2.5D-01, -1.4D+00, -2.4D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.178444 1 Li s 102 -16.738821 6 Li s - 73 -10.909197 5 Li s 131 -10.820613 7 Li s - 33 4.572850 2 H s 53 4.548025 4 H s - 15 4.123179 1 Li px 17 4.062833 1 Li pz - 103 2.964511 6 Li px 105 2.904079 6 Li pz + 14 41.555636 1 Li s 102 -17.942910 6 Li s + 73 -11.447233 5 Li s 131 -11.457239 7 Li s + 33 4.652543 2 H s 53 4.633694 4 H s + 15 4.017989 1 Li px 17 3.976965 1 Li pz + 16 3.122214 1 Li py 103 3.093175 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.608066D-02 - MO Center= 1.4D-01, -4.7D-01, 1.4D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.583581D-02 + MO Center= 1.7D-01, -5.1D-01, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.225554 6 Li s 69 -4.343695 5 Li s - 127 -4.343141 7 Li s 100 2.702460 6 Li py - 43 2.262890 3 H s 72 -2.210479 5 Li pz - 128 -2.193543 7 Li px 14 -2.033588 1 Li s - 150 -1.498410 8 H s 94 -1.419881 6 Li s + 98 6.703361 6 Li s 69 -4.127763 5 Li s + 127 -4.134279 7 Li s 100 2.709007 6 Li py + 43 2.344001 3 H s 72 -2.110049 5 Li pz + 128 -2.101506 7 Li px 150 -1.706246 8 H s + 99 -1.682901 6 Li px 101 -1.629062 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.645339D-02 - MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.739904D-02 + MO Center= -9.7D-01, -1.5D+00, -9.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.917858 1 Li s 10 -14.138510 1 Li s - 73 -13.090214 5 Li s 131 -13.045329 7 Li s - 102 -7.417222 6 Li s 98 4.954454 6 Li s - 16 3.878620 1 Li py 69 3.588775 5 Li s - 127 3.593349 7 Li s 15 3.406645 1 Li px + 14 37.345053 1 Li s 10 -14.708188 1 Li s + 73 -13.738059 5 Li s 131 -13.705670 7 Li s + 102 -8.497666 6 Li s 98 4.711695 6 Li s + 16 4.152534 1 Li py 69 3.870219 5 Li s + 127 3.876791 7 Li s 15 3.444171 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.870981D-02 - MO Center= -9.8D-01, -8.5D-01, -9.6D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.006586D-02 + MO Center= -9.4D-01, -8.7D-01, -9.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.337009 6 Li s 98 -4.178279 6 Li s - 127 3.251306 7 Li s 69 3.196639 5 Li s - 12 -2.799482 1 Li py 10 -2.621133 1 Li s - 131 -2.487284 7 Li s 14 -2.417324 1 Li s - 73 -2.390400 5 Li s 15 -1.721953 1 Li px + 102 8.328525 6 Li s 98 -4.004123 6 Li s + 127 3.104937 7 Li s 69 3.060715 5 Li s + 131 -2.822050 7 Li s 12 -2.779015 1 Li py + 73 -2.762651 5 Li s 14 -2.710385 1 Li s + 10 -2.575886 1 Li s 15 -1.911124 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.707519D-02 - MO Center= 2.8D-01, -4.0D-01, 2.5D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.766654D-02 + MO Center= 2.3D-01, -3.0D-01, 2.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.105808 5 Li s 131 -9.081657 7 Li s - 33 -4.823826 2 H s 53 4.820251 4 H s - 69 -4.371069 5 Li s 127 4.314959 7 Li s - 17 2.302413 1 Li pz 15 -2.238954 1 Li px - 134 1.910725 7 Li pz 74 -1.886853 5 Li px + 73 9.729849 5 Li s 131 -9.745367 7 Li s + 69 -4.804790 5 Li s 127 4.766718 7 Li s + 33 -4.713003 2 H s 53 4.695507 4 H s + 17 2.720901 1 Li pz 15 -2.639548 1 Li px + 134 2.003120 7 Li pz 74 -1.970308 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.047846D-02 - MO Center= -4.6D-01, -1.0D+00, -4.7D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.242295D-02 + MO Center= -4.4D-01, -1.1D+00, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.004193 2 H s 53 8.004312 4 H s - 14 -6.905843 1 Li s 102 5.830680 6 Li s - 10 -5.504747 1 Li s 98 -2.209712 6 Li s - 11 -2.012367 1 Li px 13 -1.967483 1 Li pz - 127 -1.507352 7 Li s 69 -1.498636 5 Li s + 33 8.247282 2 H s 53 8.275447 4 H s + 14 -6.927543 1 Li s 102 5.838948 6 Li s + 10 -5.335705 1 Li s 98 -2.875139 6 Li s + 11 -1.958027 1 Li px 13 -1.892747 1 Li pz + 127 -1.437906 7 Li s 69 -1.417158 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.330153D-02 - MO Center= -7.2D-01, -1.2D+00, -7.2D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.366802D-02 + MO Center= 3.0D-01, 2.6D+00, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.409537 7 Li s 69 4.365517 5 Li s - 11 -3.369016 1 Li px 13 3.313590 1 Li pz - 73 -3.183212 5 Li s 131 3.057208 7 Li s - 17 -2.447761 1 Li pz 15 2.068423 1 Li px - 130 1.795828 7 Li pz 70 -1.771592 5 Li px + 102 -23.900186 6 Li s 14 21.746215 1 Li s + 43 -5.623443 3 H s 150 5.461660 8 H s + 103 3.694459 6 Li px 105 3.641398 6 Li pz + 98 -3.215704 6 Li s 17 2.853381 1 Li pz + 15 2.816058 1 Li px 42 2.664491 3 H s - Vector 59 Occ=0.000000D+00 E= 7.347815D-02 - MO Center= 2.8D-01, 2.5D+00, 3.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 7.471455D-02 + MO Center= -6.5D-01, -1.3D+00, -6.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.982332 6 Li s 14 22.227850 1 Li s - 43 -5.554728 3 H s 150 5.377956 8 H s - 103 3.699819 6 Li px 105 3.689293 6 Li pz - 15 3.109543 1 Li px 17 2.827191 1 Li pz - 98 -2.695115 6 Li s 42 2.661133 3 H s + 69 4.090323 5 Li s 127 -4.068147 7 Li s + 13 3.415770 1 Li pz 11 -3.312933 1 Li px + 131 3.030695 7 Li s 73 -3.010365 5 Li s + 15 2.289672 1 Li px 17 -2.251333 1 Li pz + 130 1.660846 7 Li pz 70 -1.641064 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.753192D-02 + Vector 60 Occ=0.000000D+00 E= 8.825400D-02 MO Center= 2.4D-01, -8.0D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.764379 1 Li s 98 -7.059195 6 Li s - 10 5.013176 1 Li s 33 4.245808 2 H s - 53 4.227369 4 H s 73 -4.221557 5 Li s - 131 -4.215192 7 Li s 69 -3.407725 5 Li s - 127 -3.413067 7 Li s 99 2.095744 6 Li px + 14 10.217968 1 Li s 98 -7.276509 6 Li s + 10 5.317152 1 Li s 73 -4.677783 5 Li s + 131 -4.653261 7 Li s 33 3.918290 2 H s + 53 3.893208 4 H s 127 -3.313930 7 Li s + 69 -3.287798 5 Li s 99 2.116246 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.183517D-01 - MO Center= -2.3D-01, -5.1D-01, -2.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.202924D-01 + MO Center= -2.1D-01, -5.7D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.976710 1 Li s 98 -1.951819 6 Li s - 73 -1.800658 5 Li s 131 -1.803463 7 Li s - 10 1.723929 1 Li s 102 1.544518 6 Li s - 94 0.888427 6 Li s 33 -0.830463 2 H s - 53 -0.829068 4 H s 85 0.778962 5 Li dxz + 98 2.387668 6 Li s 10 -2.065685 1 Li s + 14 -1.911892 1 Li s 73 1.684113 5 Li s + 131 1.685662 7 Li s 102 -1.409469 6 Li s + 94 -0.932098 6 Li s 99 -0.934087 6 Li px + 101 -0.909006 6 Li pz 53 0.762926 4 H s - Vector 62 Occ=0.000000D+00 E= 1.205953D-01 - MO Center= -5.2D-01, -1.9D-01, -5.1D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.214987D-01 + MO Center= -5.9D-01, -1.9D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.215807 4 H s 33 1.200395 2 H s - 52 0.797654 4 H s 32 -0.791764 2 H s - 83 0.566178 5 Li dxx 146 -0.559207 7 Li dzz - 13 -0.538961 1 Li pz 11 0.519526 1 Li px - 142 0.466728 7 Li dxy 87 -0.457326 5 Li dyz + 33 1.271315 2 H s 53 -1.256585 4 H s + 52 0.852937 4 H s 32 -0.820319 2 H s + 146 -0.586519 7 Li dzz 83 0.580894 5 Li dxx + 13 -0.574237 1 Li pz 11 0.533079 1 Li px + 142 0.457368 7 Li dxy 87 -0.451746 5 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.295930D-01 - MO Center= -4.2D-01, -5.8D-01, -4.3D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.292988D-01 + MO Center= -1.4D-02, -7.6D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.145174 1 Li s 98 -4.133882 6 Li s - 69 -2.811362 5 Li s 127 -2.811541 7 Li s - 33 2.133571 2 H s 53 2.090219 4 H s - 14 1.988124 1 Li s 12 1.289911 1 Li py - 99 1.260732 6 Li px 101 1.234437 6 Li pz + 33 3.841010 2 H s 53 -3.777906 4 H s + 11 1.117170 1 Li px 13 -1.111286 1 Li pz + 32 -0.724611 2 H s 52 0.723926 4 H s + 86 0.556659 5 Li dyy 144 -0.547794 7 Li dyy + 17 0.531476 1 Li pz 116 0.530805 6 Li dyz - Vector 64 Occ=0.000000D+00 E= 1.326893D-01 - MO Center= -8.3D-03, -7.5D-01, -6.8D-03, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.312565D-01 + MO Center= -4.8D-01, -5.9D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.601710 2 H s 53 -3.606748 4 H s - 13 -1.043303 1 Li pz 11 1.020738 1 Li px - 32 -0.634126 2 H s 52 0.634926 4 H s - 144 -0.569814 7 Li dyy 86 0.563923 5 Li dyy - 116 0.530855 6 Li dyz 97 -0.525166 6 Li pz + 10 6.290533 1 Li s 98 -4.147468 6 Li s + 69 -2.858455 5 Li s 127 -2.869841 7 Li s + 14 2.402509 1 Li s 53 2.145376 4 H s + 33 2.079815 2 H s 12 1.376839 1 Li py + 99 1.235944 6 Li px 101 1.222488 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.618991D-01 - MO Center= -4.9D-01, -2.6D-01, -5.1D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.619791D-01 + MO Center= -2.1D-01, -5.9D-01, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.562564 7 Li s 53 -2.446324 4 H s - 73 -2.436666 5 Li s 33 2.275750 2 H s - 17 -0.993301 1 Li pz 15 0.986469 1 Li px - 143 -0.896528 7 Li dxz 85 0.891996 5 Li dxz - 86 0.679436 5 Li dyy 144 -0.632275 7 Li dyy + 10 3.963692 1 Li s 53 2.946120 4 H s + 131 -2.747826 7 Li s 102 2.129980 6 Li s + 98 -2.082045 6 Li s 69 -1.718011 5 Li s + 14 1.456737 1 Li s 127 -1.450884 7 Li s + 12 1.298273 1 Li py 33 1.059750 2 H s - Vector 66 Occ=0.000000D+00 E= 1.627667D-01 - MO Center= -1.9D-01, -6.9D-01, -1.7D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.621156D-01 + MO Center= -6.0D-01, -3.2D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.758261 1 Li s 102 2.485676 6 Li s - 33 2.241778 2 H s 53 2.043078 4 H s - 73 -1.767926 5 Li s 98 -1.766556 6 Li s - 127 -1.612485 7 Li s 69 -1.597429 5 Li s - 131 -1.564757 7 Li s 12 1.288503 1 Li py + 73 -3.225755 5 Li s 33 3.102722 2 H s + 131 1.804329 7 Li s 10 1.652104 1 Li s + 53 -1.432436 4 H s 17 -1.026224 1 Li pz + 15 0.981483 1 Li px 127 -0.970078 7 Li s + 85 0.906028 5 Li dxz 102 0.884920 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.697212D-01 - MO Center= -4.6D-02, -7.2D-01, -3.8D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.689771D-01 + MO Center= -1.6D-02, -7.5D-01, -3.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.960879 2 H s 53 -0.949302 4 H s - 32 0.784862 2 H s 52 -0.786818 4 H s - 142 0.784290 7 Li dxy 87 -0.774111 5 Li dyz - 84 -0.757899 5 Li dxy 145 0.749373 7 Li dyz - 116 -0.743022 6 Li dyz 113 0.730676 6 Li dxy + 33 1.008641 2 H s 53 -0.999216 4 H s + 142 0.815097 7 Li dxy 87 -0.806324 5 Li dyz + 116 -0.789062 6 Li dyz 32 0.775353 2 H s + 52 -0.777903 4 H s 113 0.774921 6 Li dxy + 84 -0.747768 5 Li dxy 145 0.742326 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.998449D-01 - MO Center= -1.3D-01, -5.5D-01, -1.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.999331D-01 + MO Center= -1.1D-01, -5.7D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.249091 1 Li s 131 -1.211912 7 Li s - 73 -1.205782 5 Li s 14 1.182526 1 Li s - 98 -1.093757 6 Li s 102 1.053471 6 Li s - 87 -0.939751 5 Li dyz 142 -0.938909 7 Li dxy - 11 0.697571 1 Li px 13 0.687901 1 Li pz + 10 2.465762 1 Li s 102 1.870309 6 Li s + 131 -1.427300 7 Li s 73 -1.405813 5 Li s + 98 -1.364981 6 Li s 87 -1.010303 5 Li dyz + 142 -1.008790 7 Li dxy 14 0.809569 1 Li s + 11 0.696039 1 Li px 13 0.687185 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.060565D-01 - MO Center= -3.5D-01, -9.3D-01, -3.6D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.072828D-01 + MO Center= -3.8D-01, -9.7D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.548628 2 H s 53 -2.520188 4 H s - 73 -1.242085 5 Li s 131 1.215798 7 Li s - 9 -1.060661 1 Li pz 84 -1.051417 5 Li dxy - 145 1.053558 7 Li dyz 7 1.041332 1 Li px - 17 -0.908564 1 Li pz 15 0.893975 1 Li px + 33 2.938015 2 H s 53 -2.670263 4 H s + 73 -1.679496 5 Li s 131 1.501858 7 Li s + 9 -1.168594 1 Li pz 7 1.131835 1 Li px + 84 -1.085634 5 Li dxy 145 1.071931 7 Li dyz + 17 -1.041952 1 Li pz 15 1.029046 1 Li px - Vector 70 Occ=0.000000D+00 E= 2.095281D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.084714D-01 + MO Center= 9.7D-02, -1.2D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.349732 1 Li s 53 2.815230 4 H s - 33 2.782700 2 H s 14 2.555461 1 Li s - 69 -2.388733 5 Li s 127 -2.397836 7 Li s - 98 -1.950932 6 Li s 131 -1.658912 7 Li s - 73 -1.644211 5 Li s 114 1.463961 6 Li dxz + 10 3.339652 1 Li s 53 3.079374 4 H s + 14 3.022248 1 Li s 33 2.804293 2 H s + 127 -2.500635 7 Li s 69 -2.435162 5 Li s + 98 -2.214036 6 Li s 131 -1.858515 7 Li s + 73 -1.695608 5 Li s 114 1.482106 6 Li dxz - Vector 71 Occ=0.000000D+00 E= 2.235230D-01 - MO Center= -3.4D-02, -1.1D+00, -3.9D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.232195D-01 + MO Center= -7.1D-02, -1.0D+00, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.352913 6 Li s 102 -3.456191 6 Li s - 10 2.383518 1 Li s 69 -2.311596 5 Li s - 127 -2.312086 7 Li s 73 1.648040 5 Li s - 131 1.653489 7 Li s 33 -1.088232 2 H s - 53 -1.089701 4 H s 72 -1.046467 5 Li pz + 98 4.316217 6 Li s 102 -2.910991 6 Li s + 69 -2.488152 5 Li s 10 2.473653 1 Li s + 127 -2.478954 7 Li s 73 1.224478 5 Li s + 131 1.218782 7 Li s 72 -1.137801 5 Li pz + 128 -1.130415 7 Li px 99 -1.101403 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.388826D-01 - MO Center= -8.7D-01, -1.4D+00, -8.7D-01, r^2= 9.8D+00 + Vector 72 Occ=0.000000D+00 E= 2.414553D-01 + MO Center= -6.9D-01, -1.4D+00, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.769550 2 H s 52 -1.770038 4 H s - 33 1.725287 2 H s 53 -1.723067 4 H s - 24 1.343042 1 Li dxx 29 -1.336516 1 Li dzz - 131 1.282581 7 Li s 73 -1.273559 5 Li s - 127 -0.944700 7 Li s 69 0.920711 5 Li s + 32 2.111978 2 H s 33 2.102885 2 H s + 52 -2.104766 4 H s 53 -2.082063 4 H s + 131 1.799529 7 Li s 73 -1.789796 5 Li s + 127 -1.509983 7 Li s 69 1.484411 5 Li s + 24 1.349311 1 Li dxx 29 -1.344390 1 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.416760D-01 - MO Center= -1.3D-02, -1.1D+00, -2.1D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.442431D-01 + MO Center= -6.2D-02, -1.2D+00, -6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.480260 1 Li s 98 -5.560056 6 Li s - 33 4.274615 2 H s 53 4.256136 4 H s - 131 -2.055560 7 Li s 73 -2.039054 5 Li s - 102 -1.964375 6 Li s 6 -1.490558 1 Li s - 32 1.465283 2 H s 52 1.463573 4 H s + 14 6.763727 1 Li s 98 -5.708626 6 Li s + 33 4.207342 2 H s 53 4.200339 4 H s + 102 -2.392660 6 Li s 131 -2.003296 7 Li s + 73 -1.978036 5 Li s 6 -1.657871 1 Li s + 99 1.442773 6 Li px 101 1.420713 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.573151D-01 - MO Center= 1.8D-01, -7.5D-01, 1.8D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.543128D-01 + MO Center= -5.8D-02, -7.1D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.644091 5 Li s 127 -2.656285 7 Li s - 33 1.881493 2 H s 73 -1.872820 5 Li s - 131 1.861321 7 Li s 53 -1.843603 4 H s - 87 -1.180982 5 Li dyz 142 1.183357 7 Li dxy - 116 1.089951 6 Li dyz 113 -1.077373 6 Li dxy + 127 -2.366478 7 Li s 69 2.353908 5 Li s + 33 1.713414 2 H s 53 -1.718810 4 H s + 131 1.609991 7 Li s 73 -1.598705 5 Li s + 87 -1.010654 5 Li dyz 142 1.006342 7 Li dxy + 116 0.997597 6 Li dyz 113 -0.987809 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.755332D-01 - MO Center= -3.4D-01, -9.2D-01, -3.4D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.772359D-01 + MO Center= -1.7D-01, -9.7D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.635447 1 Li s 10 -3.871849 1 Li s - 131 -3.515349 7 Li s 73 -3.483532 5 Li s - 32 3.462120 2 H s 52 3.474190 4 H s - 33 2.612583 2 H s 53 2.620579 4 H s - 94 -2.026072 6 Li s 69 -1.409350 5 Li s + 14 7.774459 1 Li s 131 -3.887219 7 Li s + 73 -3.852429 5 Li s 32 3.812890 2 H s + 52 3.815626 4 H s 10 -3.785390 1 Li s + 33 3.399802 2 H s 53 3.412142 4 H s + 94 -2.804308 6 Li s 95 1.644723 6 Li px - Vector 76 Occ=0.000000D+00 E= 2.831701D-01 - MO Center= -3.9D-01, -8.5D-01, -3.9D-01, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.843386D-01 + MO Center= -4.6D-01, -9.0D-01, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.534181 1 Li s 102 -5.275369 6 Li s - 53 -2.855649 4 H s 10 2.839658 1 Li s - 33 -2.851832 2 H s 94 1.888757 6 Li s - 73 -1.857295 5 Li s 131 -1.839185 7 Li s - 52 -1.525476 4 H s 32 -1.516129 2 H s + 14 10.293403 1 Li s 102 -6.299889 6 Li s + 33 -2.826660 2 H s 53 -2.823601 4 H s + 10 2.277635 1 Li s 73 -2.178449 5 Li s + 131 -2.183209 7 Li s 94 2.020027 6 Li s + 95 -1.488795 6 Li px 97 -1.461478 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.075700D-01 - MO Center= -1.2D-01, -4.4D-01, 2.3D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 3.066038D-01 + MO Center= 3.6D-02, -5.0D-01, 5.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.913172 6 Li s 10 6.059058 1 Li s - 14 -5.875713 1 Li s 94 -3.996887 6 Li s - 98 -3.538661 6 Li s 95 3.443089 6 Li px - 9 2.755140 1 Li pz 7 2.715784 1 Li px - 6 2.511610 1 Li s 97 2.511948 6 Li pz + 102 7.121843 6 Li s 10 6.998630 1 Li s + 14 -6.518263 1 Li s 94 -4.044079 6 Li s + 98 -3.779104 6 Li s 95 3.211304 6 Li px + 97 3.062656 6 Li pz 7 3.043480 1 Li px + 9 3.012855 1 Li pz 6 2.924964 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.077465D-01 - MO Center= 9.0D-02, -7.0D-01, -2.8D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.077127D-01 + MO Center= -1.2D-01, -7.4D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.140233 7 Li s 73 7.056628 5 Li s - 52 5.180194 4 H s 32 -4.795729 2 H s - 33 -3.352380 2 H s 53 3.269984 4 H s - 97 3.109420 6 Li pz 65 -2.989998 5 Li s - 123 2.427887 7 Li s 68 -2.180735 5 Li pz + 73 7.697383 5 Li s 131 -7.694788 7 Li s + 32 -5.013324 2 H s 52 5.021058 4 H s + 33 -3.799381 2 H s 53 3.764344 4 H s + 65 -2.861264 5 Li s 97 2.846923 6 Li pz + 123 2.805448 7 Li s 95 -2.739089 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.200711D-01 - MO Center= -1.6D-01, 1.5D+00, -1.3D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.228304D-01 + MO Center= -1.7D-01, 1.6D+00, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.329265 1 Li s 10 -2.819061 1 Li s - 131 -2.535776 7 Li s 73 -2.512873 5 Li s - 65 2.269103 5 Li s 123 2.274438 7 Li s - 127 1.990390 7 Li s 69 1.973981 5 Li s - 98 1.350172 6 Li s 42 -1.309874 3 H s + 14 2.946474 1 Li s 73 -2.564463 5 Li s + 131 -2.542090 7 Li s 65 2.405269 5 Li s + 123 2.393514 7 Li s 10 -2.379631 1 Li s + 69 1.934139 5 Li s 127 1.934014 7 Li s + 102 1.464108 6 Li s 42 -1.358150 3 H s - Vector 80 Occ=0.000000D+00 E= 3.357501D-01 - MO Center= -5.4D-02, -5.0D-01, -2.9D-02, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.336246D-01 + MO Center= -1.1D-01, -3.3D-01, -7.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.649787 6 Li s 14 11.765141 1 Li s - 98 3.574241 6 Li s 94 3.205880 6 Li s - 95 -2.609197 6 Li px 97 -2.570623 6 Li pz - 26 -2.505661 1 Li dxz 7 -2.257639 1 Li px - 9 -2.213654 1 Li pz 123 -1.949648 7 Li s + 102 -12.144363 6 Li s 14 11.926103 1 Li s + 98 3.288781 6 Li s 94 3.086775 6 Li s + 95 -2.562156 6 Li px 26 -2.546660 1 Li dxz + 97 -2.525214 6 Li pz 7 -2.279717 1 Li px + 9 -2.227355 1 Li pz 123 -2.009197 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.458535D-01 - MO Center= -4.3D-01, -1.3D-01, -4.4D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.445971D-01 + MO Center= -3.7D-01, -8.4D-02, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.660105 5 Li s 131 -9.681162 7 Li s - 17 2.614414 1 Li pz 15 -2.561818 1 Li px - 65 -2.438379 5 Li s 123 2.439149 7 Li s - 9 -2.288982 1 Li pz 7 2.230967 1 Li px - 69 -2.020940 5 Li s 127 2.024065 7 Li s + 73 9.409268 5 Li s 131 -9.405867 7 Li s + 17 2.539729 1 Li pz 15 -2.492958 1 Li px + 9 -2.477180 1 Li pz 7 2.414041 1 Li px + 65 -2.311512 5 Li s 123 2.317114 7 Li s + 32 2.295680 2 H s 52 -2.291665 4 H s - Vector 82 Occ=0.000000D+00 E= 3.462669D-01 - MO Center= -4.2D-01, -3.4D-01, -4.0D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.476516D-01 + MO Center= -3.8D-01, -4.5D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.444923 1 Li s 73 -2.121717 5 Li s - 131 -2.006590 7 Li s 6 -1.844288 1 Li s - 10 -1.726629 1 Li s 26 1.419967 1 Li dxz - 32 -1.005260 2 H s 52 -0.981773 4 H s - 33 -0.851953 2 H s 53 -0.830860 4 H s + 14 5.201396 1 Li s 131 -2.450375 7 Li s + 73 -2.346188 5 Li s 10 -2.035190 1 Li s + 6 -1.973477 1 Li s 26 1.498452 1 Li dxz + 52 -0.946338 4 H s 53 -0.924567 4 H s + 32 -0.915346 2 H s 33 -0.885095 2 H s - Vector 83 Occ=0.000000D+00 E= 3.602293D-01 - MO Center= -6.3D-01, -7.5D-01, -6.2D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.617350D-01 + MO Center= -7.1D-01, -8.4D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.982184 7 Li s 73 1.971175 5 Li s - 32 1.413075 2 H s 52 -1.413957 4 H s - 69 1.360461 5 Li s 127 -1.358252 7 Li s - 33 1.200165 2 H s 53 -1.197441 4 H s - 13 1.061127 1 Li pz 11 -1.048851 1 Li px + 127 -1.593219 7 Li s 69 1.578233 5 Li s + 28 1.296545 1 Li dyz 25 -1.271515 1 Li dxy + 33 1.152747 2 H s 53 -1.146692 4 H s + 13 1.093587 1 Li pz 11 -1.082086 1 Li px + 32 0.946639 2 H s 52 -0.932408 4 H s - Vector 84 Occ=0.000000D+00 E= 3.670888D-01 - MO Center= -4.5D-01, 4.4D-02, -4.6D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.662850D-01 + MO Center= -5.4D-01, 2.4D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.898117 7 Li s 73 0.867935 5 Li s - 63 0.771348 5 Li py 121 -0.771658 7 Li py - 129 -0.714880 7 Li py 67 -0.708570 5 Li py - 71 0.711988 5 Li py 125 0.708944 7 Li py - 68 -0.643341 5 Li pz 124 0.632276 7 Li px + 63 0.756999 5 Li py 67 -0.753996 5 Li py + 121 -0.756673 7 Li py 125 0.749332 7 Li py + 129 -0.652177 7 Li py 71 0.648818 5 Li py + 126 -0.594961 7 Li pz 66 0.590285 5 Li px + 68 -0.522714 5 Li pz 131 -0.518533 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.738326D-01 - MO Center= -1.9D-01, -8.6D-01, -1.8D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.737057D-01 + MO Center= -2.2D-01, -7.0D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.331706 1 Li s 102 -2.463752 6 Li s - 98 -1.744515 6 Li s 32 1.601733 2 H s - 52 1.590024 4 H s 94 -1.591994 6 Li s - 6 1.251873 1 Li s 10 1.220983 1 Li s - 73 -0.937769 5 Li s 131 -0.933652 7 Li s + 14 4.547864 1 Li s 102 -2.814761 6 Li s + 98 -1.642199 6 Li s 32 1.543485 2 H s + 52 1.523680 4 H s 94 -1.326929 6 Li s + 6 1.098557 1 Li s 10 1.085128 1 Li s + 124 -0.893527 7 Li px 65 0.881169 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.809622D-01 - MO Center= -5.4D-01, -7.8D-01, -5.3D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.811337D-01 + MO Center= -4.6D-01, -4.3D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.031586 1 Li s 10 -4.461259 1 Li s - 131 -3.786477 7 Li s 73 -3.758208 5 Li s - 6 -2.834221 1 Li s 102 -2.777382 6 Li s - 127 2.125145 7 Li s 69 2.108992 5 Li s - 94 -2.007871 6 Li s 33 -1.836378 2 H s + 14 9.577762 1 Li s 10 -4.006493 1 Li s + 131 -3.141038 7 Li s 73 -3.116080 5 Li s + 102 -2.648332 6 Li s 6 -2.375281 1 Li s + 33 -2.020239 2 H s 53 -2.020216 4 H s + 127 1.949418 7 Li s 69 1.934783 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.834472D-01 - MO Center= 1.1D-01, -6.3D-01, 3.4D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.843948D-01 + MO Center= 8.4D-02, -6.3D-01, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.787617 2 H s 53 -1.774019 4 H s - 9 1.405184 1 Li pz 7 -1.379531 1 Li px - 66 -1.216471 5 Li px 126 1.202910 7 Li pz - 67 -1.068665 5 Li py 125 1.058216 7 Li py - 87 -0.919838 5 Li dyz 142 0.900987 7 Li dxy + 33 1.931272 2 H s 53 -1.919538 4 H s + 9 1.392595 1 Li pz 7 -1.335958 1 Li px + 66 -1.151614 5 Li px 126 1.137863 7 Li pz + 67 -1.132153 5 Li py 125 1.101803 7 Li py + 87 -0.930886 5 Li dyz 142 0.903323 7 Li dxy - Vector 88 Occ=0.000000D+00 E= 3.885724D-01 - MO Center= -2.2D-01, -1.0D+00, -1.7D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.900203D-01 + MO Center= -4.6D-01, -9.3D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.837362 6 Li s 102 -1.641391 6 Li s - 94 1.448573 6 Li s 10 -1.267718 1 Li s - 6 -0.987797 1 Li s 26 -0.953507 1 Li dxz - 11 -0.944096 1 Li px 13 -0.917177 1 Li pz - 73 0.912360 5 Li s 131 0.871754 7 Li s + 14 3.390332 1 Li s 73 -2.574796 5 Li s + 131 -2.521672 7 Li s 98 -2.268433 6 Li s + 94 -2.072694 6 Li s 102 1.820741 6 Li s + 115 1.166653 6 Li dyy 16 1.048725 1 Li py + 11 1.029145 1 Li px 13 0.989328 1 Li pz - Vector 89 Occ=0.000000D+00 E= 3.980232D-01 - MO Center= -4.0D-01, -2.2D-01, -3.9D-01, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.005032D-01 + MO Center= -3.3D-01, -8.6D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.003283 1 Li s 73 -4.335753 5 Li s - 131 -4.306998 7 Li s 26 -2.491980 1 Li dxz - 6 -2.312503 1 Li s 10 -2.251333 1 Li s - 7 -1.291344 1 Li px 9 -1.253766 1 Li pz - 67 1.218994 5 Li py 125 1.222475 7 Li py + 14 10.306840 1 Li s 131 -4.141529 7 Li s + 73 -4.087996 5 Li s 10 -3.254899 1 Li s + 6 -2.938374 1 Li s 26 -2.765849 1 Li dxz + 102 -1.854768 6 Li s 7 -1.356760 1 Li px + 29 1.313955 1 Li dzz 114 1.281455 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.087521D-01 - MO Center= -9.7D-05, -6.7D-01, -1.1D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.036296D-01 + MO Center= -3.7D-02, -7.2D-01, -5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.092231 6 Li px 97 -2.092824 6 Li pz - 32 2.071475 2 H s 52 -2.047248 4 H s - 9 1.725024 1 Li pz 66 -1.703398 5 Li px - 126 1.705852 7 Li pz 7 -1.681759 1 Li px - 83 1.510556 5 Li dxx 146 -1.515906 7 Li dzz + 9 -2.032974 1 Li pz 7 1.959243 1 Li px + 95 -1.942143 6 Li px 97 1.932725 6 Li pz + 73 -1.850055 5 Li s 66 1.718951 5 Li px + 126 -1.719269 7 Li pz 131 1.691147 7 Li s + 32 -1.676627 2 H s 52 1.674140 4 H s - Vector 91 Occ=0.000000D+00 E= 4.129395D-01 - MO Center= 8.2D-01, -1.4D+00, 8.1D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.136286D-01 + MO Center= 7.6D-01, -1.3D+00, 7.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.692569 6 Li s 96 1.577980 6 Li py - 97 1.421403 6 Li pz 95 1.407209 6 Li px - 26 1.368108 1 Li dxz 52 1.310458 4 H s - 32 1.284284 2 H s 131 1.218952 7 Li s - 73 1.194648 5 Li s 92 -1.147857 6 Li py + 96 1.530635 6 Li py 102 -1.486706 6 Li s + 26 1.447745 1 Li dxz 95 1.339798 6 Li px + 97 1.340568 6 Li pz 53 1.330714 4 H s + 33 1.317538 2 H s 6 1.186331 1 Li s + 32 1.180073 2 H s 52 1.178236 4 H s - Vector 92 Occ=0.000000D+00 E= 4.229579D-01 - MO Center= -6.5D-01, -1.3D+00, -6.6D-01, r^2= 9.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.253715D-01 + MO Center= -5.5D-01, -1.5D+00, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.254373 1 Li s 73 -2.577115 5 Li s - 131 -2.549235 7 Li s 7 2.244735 1 Li px - 26 2.198781 1 Li dxz 9 2.163296 1 Li pz - 95 2.114662 6 Li px 97 2.057854 6 Li pz - 114 -1.924945 6 Li dxz 8 -1.731561 1 Li py + 14 6.107146 1 Li s 7 2.493677 1 Li px + 26 2.405035 1 Li dxz 9 2.386348 1 Li pz + 73 -2.373356 5 Li s 95 2.350175 6 Li px + 131 -2.333548 7 Li s 97 2.263156 6 Li pz + 114 -2.097614 6 Li dxz 112 -1.693458 6 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.313504D-01 - MO Center= -1.1D-01, -2.2D-01, -1.1D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.314382D-01 + MO Center= -8.2D-02, -3.2D-01, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.236836 1 Li pz 7 3.154092 1 Li px - 32 2.534745 2 H s 52 -2.531314 4 H s - 65 1.943303 5 Li s 123 -1.936850 7 Li s - 83 -1.896517 5 Li dxx 146 1.902353 7 Li dzz - 69 1.696556 5 Li s 127 -1.687354 7 Li s + 9 -3.277984 1 Li pz 7 3.159318 1 Li px + 32 2.724932 2 H s 52 -2.730561 4 H s + 65 1.799864 5 Li s 123 -1.803205 7 Li s + 146 1.786490 7 Li dzz 83 -1.770088 5 Li dxx + 69 1.745651 5 Li s 127 -1.730766 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.408666D-01 - MO Center= -1.6D-01, -1.5D-01, -1.7D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.413869D-01 + MO Center= -1.5D-01, -2.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.985621 1 Li s 52 -3.434431 4 H s - 32 -3.404865 2 H s 131 -3.022868 7 Li s - 73 -3.007618 5 Li s 112 2.266538 6 Li dxx - 117 2.263299 6 Li dzz 95 -1.907577 6 Li px - 97 -1.884432 6 Li pz 146 1.725387 7 Li dzz + 14 7.543136 1 Li s 32 -3.556477 2 H s + 52 -3.566758 4 H s 73 -3.040977 5 Li s + 131 -3.052339 7 Li s 112 2.326734 6 Li dxx + 117 2.318861 6 Li dzz 95 -1.978862 6 Li px + 97 -1.944152 6 Li pz 146 1.671155 7 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.696377D-01 - MO Center= 1.2D-01, -7.4D-04, -4.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.687234D-01 + MO Center= 7.9D-02, 2.0D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.184341 4 H s 24 -2.886454 1 Li dxx - 7 -2.661579 1 Li px 29 -2.615093 1 Li dzz - 6 2.556383 1 Li s 32 2.186292 2 H s - 9 -1.987693 1 Li pz 114 1.631027 6 Li dxz - 53 -1.572469 4 H s 27 -1.537043 1 Li dyy + 52 -4.482033 4 H s 32 4.318578 2 H s + 73 2.451311 5 Li s 131 -2.402791 7 Li s + 53 1.970952 4 H s 33 -1.926101 2 H s + 69 -1.532287 5 Li s 127 1.538008 7 Li s + 7 1.505003 1 Li px 9 -1.387159 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.697704D-01 - MO Center= -2.4D-01, -5.4D-02, 3.3D-01, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.694463D-01 + MO Center= -2.2D-01, 5.8D-02, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.046169 2 H s 52 -3.558875 4 H s - 131 -2.427967 7 Li s 33 -2.262019 2 H s - 73 2.184549 5 Li s 9 -1.955515 1 Li pz - 53 1.778929 4 H s 127 1.604722 7 Li s - 69 -1.459216 5 Li s 29 -1.186713 1 Li dzz + 32 3.366616 2 H s 52 3.145782 4 H s + 24 -2.849000 1 Li dxx 29 -2.860683 1 Li dzz + 6 2.662348 1 Li s 9 -2.406102 1 Li pz + 7 -2.359841 1 Li px 114 1.687800 6 Li dxz + 27 -1.613626 1 Li dyy 102 1.433812 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.945688D-01 - MO Center= 2.4D-01, 9.0D-01, 2.5D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.923666D-01 + MO Center= 2.2D-01, 7.6D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.430279 7 Li s 73 2.390413 5 Li s - 68 -1.583098 5 Li pz 124 1.569002 7 Li px - 7 1.375344 1 Li px 9 -1.328169 1 Li pz - 88 -1.238792 5 Li dzz 123 -1.235227 7 Li s - 141 1.238930 7 Li dxx 65 1.223736 5 Li s + 131 -2.339684 7 Li s 73 2.312907 5 Li s + 68 -1.656367 5 Li pz 124 1.646819 7 Li px + 32 -1.462671 2 H s 52 1.417731 4 H s + 7 1.299823 1 Li px 88 -1.289395 5 Li dzz + 141 1.287924 7 Li dxx 9 -1.265588 1 Li pz - Vector 98 Occ=0.000000D+00 E= 5.039886D-01 - MO Center= 1.1D-01, 1.3D+00, 1.1D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.065085D-01 + MO Center= 1.2D-01, 1.4D+00, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.134570 1 Li s 95 2.290725 6 Li px - 97 2.269013 6 Li pz 112 -1.933204 6 Li dxx - 117 -1.927229 6 Li dzz 10 -1.912733 1 Li s - 42 1.764877 3 H s 102 -1.528028 6 Li s - 149 -1.497029 8 H s 26 1.393710 1 Li dxz + 14 2.802042 1 Li s 95 2.306356 6 Li px + 97 2.277360 6 Li pz 10 -1.907640 1 Li s + 112 -1.822281 6 Li dxx 117 -1.809331 6 Li dzz + 42 1.719039 3 H s 149 -1.396140 8 H s + 7 1.330465 1 Li px 9 1.330659 1 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.195642D-01 + MO Center= 1.7D-01, 9.6D-01, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.030206 6 Li s 14 -5.337808 1 Li s + 33 3.235871 2 H s 53 3.245408 4 H s + 98 -3.163370 6 Li s 149 2.442747 8 H s + 42 -2.232829 3 H s 43 2.220333 3 H s + 32 -2.005825 2 H s 52 -2.010983 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.603449D-01 + MO Center= 1.4D-02, 4.0D-01, -4.7D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.488098 1 Li s 102 -6.503166 6 Li s + 98 -3.949410 6 Li s 53 3.070926 4 H s + 33 3.044374 2 H s 150 2.623212 8 H s + 42 2.596979 3 H s 43 -2.606413 3 H s + 10 2.580823 1 Li s 149 -2.476873 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.666382D-01 + MO Center= -5.6D-01, -1.2D+00, -5.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.469811 1 Li pz 7 2.396091 1 Li px + 33 2.097965 2 H s 32 -2.036760 2 H s + 53 -2.041356 4 H s 52 2.014108 4 H s + 123 1.869396 7 Li s 65 -1.840442 5 Li s + 28 -1.394853 1 Li dyz 25 1.376674 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.964705D-01 + MO Center= -3.2D-02, -7.3D-01, -3.7D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.661215 6 Li s 6 2.924987 1 Li s + 102 2.756244 6 Li s 131 -2.524513 7 Li s + 14 2.495612 1 Li s 73 -2.502130 5 Li s + 29 -2.299740 1 Li dzz 24 -2.281904 1 Li dxx + 27 -1.895401 1 Li dyy 112 -1.893805 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.339100D-01 + MO Center= 3.0D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.535986 4 H s 32 3.422725 2 H s + 65 1.327665 5 Li s 123 -1.255928 7 Li s + 97 -0.987937 6 Li pz 33 -0.910096 2 H s + 53 0.900840 4 H s 95 0.896413 6 Li px + 69 -0.833150 5 Li s 127 0.816682 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.402932D-01 + MO Center= 1.2D-01, -9.4D-01, 2.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.931838 6 Li s 32 -2.136107 2 H s + 52 -1.929965 4 H s 10 1.628209 1 Li s + 14 1.520127 1 Li s 98 -1.445273 6 Li s + 123 1.387336 7 Li s 65 1.287532 5 Li s + 95 -1.188522 6 Li px 97 -1.118331 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.718577D-01 + MO Center= -1.5D-01, -1.3D+00, -1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.540769 1 Li pz 7 2.499544 1 Li px + 32 2.188029 2 H s 52 -2.150863 4 H s + 29 -1.445756 1 Li dzz 24 1.432754 1 Li dxx + 25 1.073182 1 Li dxy 28 -1.077446 1 Li dyz + 126 -0.942810 7 Li pz 66 0.934826 5 Li px + + Vector 106 Occ=0.000000D+00 E= 8.062411D-01 + MO Center= 1.1D-01, 3.6D-01, 8.2D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.878981 1 Li s 52 1.360104 4 H s + 32 1.314748 2 H s 102 -1.293961 6 Li s + 7 -1.010018 1 Li px 94 0.972962 6 Li s + 9 -0.964454 1 Li pz 6 -0.861835 1 Li s + 98 0.739874 6 Li s 33 -0.706335 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.097615D-01 + MO Center= 1.4D-01, -8.0D-01, 1.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.070743 7 Li s 65 1.060382 5 Li s + 69 0.958241 5 Li s 127 -0.960283 7 Li s + 73 -0.928659 5 Li s 131 0.926199 7 Li s + 9 -0.706754 1 Li pz 117 -0.696356 6 Li dzz + 112 0.689568 6 Li dxx 37 -0.668352 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.193612D-01 + MO Center= 2.1D-01, 1.5D+00, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.738107 4 H s 32 1.693615 2 H s + 65 -1.385778 5 Li s 123 -1.367014 7 Li s + 98 1.342767 6 Li s 33 -0.903587 2 H s + 53 -0.903780 4 H s 148 -0.660343 8 H s + 102 -0.571173 6 Li s 149 0.563955 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.308076D-01 + MO Center= 3.8D-01, 2.9D+00, 3.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.824117 3 H px 49 -0.827890 3 H pz + 154 -0.821495 8 H px 156 0.824433 8 H pz + 52 -0.673415 4 H s 32 0.656948 2 H s + 7 0.395948 1 Li px 9 -0.390755 1 Li pz + 127 -0.254732 7 Li s 69 0.236991 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.406566D-01 + MO Center= 3.7D-01, 2.7D+00, 3.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.462408 6 Li s 10 -1.317890 1 Li s + 155 1.157762 8 H py 48 -1.128303 3 H py + 102 -1.000363 6 Li s 94 0.983115 6 Li s + 14 0.735830 1 Li s 95 -0.684372 6 Li px + 97 -0.662513 6 Li pz 43 0.469119 3 H s + + Vector 111 Occ=0.000000D+00 E= 8.851199D-01 + MO Center= 1.2D-01, -5.9D-01, 1.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.090152 6 Li s 33 1.441636 2 H s + 53 1.434340 4 H s 115 -1.075060 6 Li dyy + 32 -1.067315 2 H s 52 -1.043878 4 H s + 65 -0.973410 5 Li s 123 -0.972161 7 Li s + 127 -0.743853 7 Li s 69 -0.736220 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.077725D+00 + MO Center= -5.8D-01, -3.6D-02, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.651951 7 Li dxy 81 -0.646940 5 Li dyz + 77 0.616069 5 Li dxx 140 -0.607872 7 Li dzz + 78 -0.531453 5 Li dxy 139 0.524242 7 Li dyz + 52 0.412356 4 H s 32 -0.408296 2 H s + 80 -0.386328 5 Li dyy 138 0.385392 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.087886D+00 + MO Center= -5.6D-01, -3.2D-02, -6.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.295610 1 Li s 98 -0.993411 6 Li s + 10 0.969961 1 Li s 6 -0.905936 1 Li s + 78 -0.844103 5 Li dxy 139 -0.833209 7 Li dyz + 79 -0.819896 5 Li dxz 137 -0.806242 7 Li dxz + 73 -0.783545 5 Li s 131 -0.783590 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.088570D+00 + MO Center= -6.1D-01, -3.2D-02, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.954396 5 Li dxz 137 -0.955093 7 Li dxz + 139 -0.937320 7 Li dyz 78 0.914930 5 Li dxy + 33 0.694704 2 H s 53 -0.685013 4 H s + 145 0.484154 7 Li dyz 143 0.476800 7 Li dxz + 84 -0.472832 5 Li dxy 85 -0.474386 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.090319D+00 + MO Center= -5.6D-01, -8.1D-02, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.017943 1 Li s 78 -0.884924 5 Li dxy + 139 -0.875768 7 Li dyz 73 -0.742366 5 Li s + 131 -0.737804 7 Li s 10 0.635726 1 Li s + 136 -0.605128 7 Li dxy 81 -0.590058 5 Li dyz + 69 -0.552640 5 Li s 127 -0.553254 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.122765D+00 + MO Center= -5.2D-01, -1.3D-01, -5.3D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.178150 4 H s 33 1.170750 2 H s + 32 1.164911 2 H s 52 -1.168078 4 H s + 97 -0.864318 6 Li pz 95 0.850546 6 Li px + 82 0.625873 5 Li dzz 80 -0.617400 5 Li dyy + 135 -0.613449 7 Li dxx 138 0.615551 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.128313D+00 + MO Center= -4.9D-01, -2.5D-01, -5.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.513321 1 Li s 98 -2.608180 6 Li s + 10 2.392084 1 Li s 65 -1.612794 5 Li s + 123 -1.567997 7 Li s 27 -1.378568 1 Li dyy + 53 1.331155 4 H s 33 1.323102 2 H s + 69 -0.993875 5 Li s 127 -0.974537 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.135720D+00 + MO Center= -1.3D-01, -6.2D-01, -1.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.031417 5 Li s 123 -2.978307 7 Li s + 73 -1.716165 5 Li s 131 1.723962 7 Li s + 69 1.246442 5 Li s 127 -1.228592 7 Li s + 32 1.073044 2 H s 52 -1.043961 4 H s + 33 0.917424 2 H s 53 -0.920622 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.139985D+00 + MO Center= -7.9D-02, -7.8D-01, -2.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.632967 6 Li s 123 2.190499 7 Li s + 65 2.084940 5 Li s 6 -1.985830 1 Li s + 10 -1.541835 1 Li s 115 -1.478378 6 Li dyy + 98 1.189044 6 Li s 117 -0.884086 6 Li dzz + 127 0.887125 7 Li s 106 -0.859265 6 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.144194D+00 + MO Center= -4.9D-01, -2.2D-01, -4.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.970742 1 Li pz 7 0.959992 1 Li px + 33 0.886697 2 H s 53 -0.884000 4 H s + 78 0.821166 5 Li dxy 139 -0.814084 7 Li dyz + 84 -0.779744 5 Li dxy 145 0.774551 7 Li dyz + 85 0.683715 5 Li dxz 143 -0.665863 7 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.144570D+00 + MO Center= -2.3D-03, -7.2D-01, -4.3D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.861716 1 Li s 6 2.101793 1 Li s + 33 -2.013333 2 H s 53 -2.018775 4 H s + 102 -1.375930 6 Li s 94 1.354276 6 Li s + 14 -1.238502 1 Li s 131 1.217275 7 Li s + 73 1.209431 5 Li s 98 1.090147 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.163868D+00 + MO Center= 2.1D-01, -1.3D+00, 1.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.388074 1 Li s 14 -1.484659 1 Li s + 107 0.977745 6 Li dxy 110 0.953857 6 Li dyz + 98 0.926012 6 Li s 113 -0.820169 6 Li dxy + 116 -0.804485 6 Li dyz 27 -0.726180 1 Li dyy + 19 0.720202 1 Li dxy 22 0.712123 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.170613D+00 + MO Center= -3.0D-01, -1.5D+00, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.552511 6 Li s 6 1.874112 1 Li s + 112 -1.141071 6 Li dxx 117 -1.125841 6 Li dzz + 108 1.109416 6 Li dxz 21 -0.865150 1 Li dyy + 65 -0.865595 5 Li s 123 -0.849002 7 Li s + 114 -0.803617 6 Li dxz 20 0.731851 1 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.182008D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.395631 6 Li dyz 107 1.364657 6 Li dxy + 33 1.129306 2 H s 53 -1.116907 4 H s + 32 1.021349 2 H s 52 -1.024795 4 H s + 65 -0.958424 5 Li s 123 0.962446 7 Li s + 73 -0.906618 5 Li s 131 0.905697 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.193618D+00 + MO Center= 7.0D-02, -1.2D+00, 6.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.736374 6 Li s 6 -3.426757 1 Li s + 123 -2.134270 7 Li s 65 -2.103334 5 Li s + 98 1.679639 6 Li s 102 -1.528770 6 Li s + 114 1.445662 6 Li dxz 115 -1.451871 6 Li dyy + 26 -1.434168 1 Li dxz 27 1.312571 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.201668D+00 + MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.650113 1 Li s 6 -1.379798 1 Li s + 98 1.009332 6 Li s 32 0.932848 2 H s + 52 0.926612 4 H s 19 -0.898338 1 Li dxy + 22 -0.872334 1 Li dyz 102 -0.859301 6 Li s + 107 0.752566 6 Li dxy 110 0.736474 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.220650D+00 + MO Center= -8.8D-01, -1.4D+00, -8.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.295684 5 Li s 123 -1.252139 7 Li s + 33 1.235505 2 H s 53 -1.233068 4 H s + 32 -1.125067 2 H s 52 1.125851 4 H s + 73 -1.021340 5 Li s 131 1.014998 7 Li s + 28 0.821111 1 Li dyz 25 -0.798750 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.251307D+00 + MO Center= -7.5D-01, -1.1D+00, -7.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.917574 6 Li s 6 -2.173636 1 Li s + 20 1.554957 1 Li dxz 123 -1.404566 7 Li s + 65 -1.376732 5 Li s 10 -1.295847 1 Li s + 26 -1.133433 1 Li dxz 112 -1.120099 6 Li dxx + 115 -1.125439 6 Li dyy 117 -1.114543 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.281329D+00 + MO Center= -9.1D-01, -1.2D+00, -9.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.857003 5 Li s 123 -2.855758 7 Li s + 28 1.496524 1 Li dyz 25 -1.475330 1 Li dxy + 9 1.350083 1 Li pz 7 -1.317396 1 Li px + 22 -1.225650 1 Li dyz 19 1.207302 1 Li dxy + 73 -1.015037 5 Li s 131 1.016221 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.319919D+00 + MO Center= 3.0D-01, 2.5D+00, 3.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.184167 3 H s 148 -6.178073 8 H s + 65 -2.797906 5 Li s 123 -2.750597 7 Li s + 47 2.655776 3 H px 49 2.650668 3 H pz + 154 2.655308 8 H px 156 2.650162 8 H pz + 102 -1.591090 6 Li s 14 1.369005 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.358202D+00 + MO Center= 2.1D-01, -5.0D-01, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.337277 8 H s 41 2.318302 3 H s + 14 1.683993 1 Li s 98 -1.102492 6 Li s + 47 1.017854 3 H px 49 1.015560 3 H pz + 154 1.008081 8 H px 156 1.006657 8 H pz + 102 -0.957253 6 Li s 65 0.941025 5 Li s + + Vector 132 Occ=0.000000D+00 E= 1.419302D+00 + MO Center= 1.3D-01, -8.9D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.259835 5 Li s 123 -8.228933 7 Li s + 83 -2.933284 5 Li dxx 146 2.929369 7 Li dzz + 86 -2.854286 5 Li dyy 144 2.843409 7 Li dyy + 88 -2.771549 5 Li dzz 141 2.760624 7 Li dxx + 82 -1.587150 5 Li dzz 135 1.586472 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450509D+00 + MO Center= -5.2D-01, -2.8D-01, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.787678 5 Li s 123 13.854072 7 Li s + 6 8.568690 1 Li s 94 5.771783 6 Li s + 88 -4.762479 5 Li dzz 141 -4.780880 7 Li dxx + 146 -4.648383 7 Li dzz 83 -4.619132 5 Li dxx + 86 -4.615033 5 Li dyy 144 -4.635198 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460214D+00 + MO Center= -3.6D-01, -2.8D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.544650 5 Li s 123 -13.497979 7 Li s + 88 -4.531301 5 Li dzz 141 4.514250 7 Li dxx + 86 -4.404389 5 Li dyy 144 4.386098 7 Li dyy + 83 -4.349803 5 Li dxx 146 4.334023 7 Li dzz + 77 -2.407401 5 Li dxx 140 2.398442 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.522050D+00 + MO Center= 4.1D-01, -1.2D+00, 4.0D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.827019 6 Li s 6 9.545883 1 Li s + 65 -7.085887 5 Li s 123 -7.096074 7 Li s + 112 -6.533512 6 Li dxx 117 -6.526624 6 Li dzz + 115 -6.128784 6 Li dyy 27 -3.399038 1 Li dyy + 109 -3.343110 6 Li dyy 29 -3.273691 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.563761D+00 + MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.362888 1 Li s 94 -11.420981 6 Li s + 24 -6.965289 1 Li dxx 29 -6.960399 1 Li dzz + 27 -6.360791 1 Li dyy 112 4.518239 6 Li dxx + 117 4.498424 6 Li dzz 115 3.812662 6 Li dyy + 123 -3.715002 7 Li s 65 -3.694546 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.234250D+00 + MO Center= 4.2D-01, 3.2D+00, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.815267 1 Li s 73 -1.738555 5 Li s + 131 -1.745458 7 Li s 148 1.626965 8 H s + 41 1.283353 3 H s 147 -1.162835 8 H s + 149 -1.109595 8 H s 42 -1.094877 3 H s + 40 -1.075604 3 H s 65 -0.769075 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.351807D+00 + MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.147487 6 Li s 41 3.723678 3 H s + 148 -3.553805 8 H s 14 -2.972874 1 Li s + 42 -2.191024 3 H s 149 2.036881 8 H s + 43 1.725920 3 H s 150 -1.616351 8 H s + 40 -1.139056 3 H s 147 1.025987 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366498D+00 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.999296 4 H s 32 2.950351 2 H s + 51 -1.994944 4 H s 31 -1.964261 2 H s + 53 -1.852937 4 H s 33 -1.833640 2 H s + 98 1.491115 6 Li s 50 1.165173 4 H s + 30 1.147113 2 H s 14 -1.036717 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.387465D+00 + MO Center= 1.8D-01, -1.3D+00, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.241660 2 H s 52 -3.192483 4 H s + 31 -2.029527 2 H s 51 1.997423 4 H s + 33 -1.371146 2 H s 53 1.342910 4 H s + 30 1.177611 2 H s 50 -1.159205 4 H s + 95 0.699167 6 Li px 97 -0.700897 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.229266D+00 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.625882 1 Li s 148 0.585701 8 H s + 41 0.570570 3 H s 44 0.519968 3 H px + 46 0.518841 3 H pz 151 -0.520216 8 H px + 153 -0.519428 8 H pz 47 -0.397657 3 H px + 49 -0.396836 3 H pz 154 0.384003 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.537563D+00 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.593874 8 H px 153 -0.594841 8 H pz + 44 0.588230 3 H px 46 -0.589550 3 H pz + 127 -0.467403 7 Li s 69 0.462411 5 Li s + 131 0.444453 7 Li s 73 -0.441867 5 Li s + 47 -0.292622 3 H px 49 0.293587 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.555329D+00 + MO Center= 4.0D-01, 3.1D+00, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.834634 3 H py 152 0.836566 8 H py + 98 -0.546740 6 Li s 6 -0.508238 1 Li s + 102 0.491752 6 Li s 48 -0.423670 3 H py + 155 -0.421067 8 H py 73 -0.371177 5 Li s + 131 -0.366071 7 Li s 94 -0.362225 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.727762D+00 + MO Center= 1.8D-01, -1.3D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.019612 2 H s 52 -1.022481 4 H s + 35 -0.813094 2 H py 55 0.815837 4 H py + 38 0.544548 2 H py 58 -0.546322 4 H py + 97 -0.332268 6 Li pz 95 0.324879 6 Li px + 56 0.318495 4 H pz 34 -0.309359 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.748268D+00 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.851919 2 H s 52 0.845158 4 H s + 35 -0.832611 2 H py 55 -0.825823 4 H py + 94 -0.656628 6 Li s 38 0.567289 2 H py + 58 0.562565 4 H py 95 0.432686 6 Li px + 123 -0.433244 7 Li s 65 -0.430289 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.811212D+00 + MO Center= 2.9D-02, -1.3D+00, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.512262 1 Li s 14 -1.086952 1 Li s + 36 -0.886752 2 H pz 54 -0.803961 4 H px + 32 -0.692796 2 H s 39 0.667755 2 H pz + 102 0.667883 6 Li s 65 0.655570 5 Li s + 123 0.634841 7 Li s 52 -0.609547 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.815672D+00 + MO Center= 2.6D-01, -1.3D+00, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.927048 4 H px 52 0.906327 4 H s + 32 -0.843060 2 H s 36 -0.843706 2 H pz + 7 -0.772483 1 Li px 9 0.726383 1 Li pz + 57 -0.697511 4 H px 39 0.634329 2 H pz + 29 0.375161 1 Li dzz 24 -0.372213 1 Li dxx + + Vector 148 Occ=0.000000D+00 E= 3.831977D+00 + MO Center= 4.0D-01, 3.2D+00, 4.2D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644497 3 H px 46 -0.645049 3 H pz + 151 -0.639346 8 H px 153 0.639967 8 H pz + 47 -0.470376 3 H px 49 0.470781 3 H pz + 154 0.466711 8 H px 156 -0.467158 8 H pz + 32 -0.169553 2 H s 52 0.169822 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.841091D+00 + MO Center= 4.0D-01, 3.1D+00, 4.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.910777 3 H py 152 -0.905888 8 H py + 48 -0.674555 3 H py 98 0.672364 6 Li s + 155 0.669835 8 H py 10 -0.491179 1 Li s + 102 -0.303194 6 Li s 65 0.291457 5 Li s + 123 0.287484 7 Li s 14 0.280883 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.965407D+00 + MO Center= 3.4D-01, -1.3D+00, -7.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.126244 5 Li s 123 -0.990255 7 Li s + 56 -0.931280 4 H pz 59 0.833397 4 H pz + 34 0.777992 2 H px 37 -0.699325 2 H px + 55 0.362965 4 H py 97 0.329377 6 Li pz + 58 -0.326602 4 H py 35 -0.307460 2 H py + + Vector 151 Occ=0.000000D+00 E= 3.969676D+00 + MO Center= -1.5D-02, -1.3D+00, 3.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.948188 6 Li s 34 0.894981 2 H px + 123 -0.851367 7 Li s 37 -0.793235 2 H px + 56 0.733801 4 H pz 59 -0.648000 4 H pz + 65 -0.646659 5 Li s 115 -0.526766 6 Li dyy + 6 0.505839 1 Li s 14 0.489164 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.289161D+00 + MO Center= -2.8D-01, -5.7D-01, -3.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.757410 5 Li s 123 2.735957 7 Li s + 94 2.380527 6 Li s 6 -1.857533 1 Li s + 60 -0.921170 5 Li s 118 -0.914259 7 Li s + 89 -0.746304 6 Li s 61 0.710603 5 Li s + 88 -0.705313 5 Li dzz 119 0.705457 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317042D+00 + MO Center= -5.7D-01, -7.9D-02, -5.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.300449 5 Li s 123 -3.313160 7 Li s + 60 -1.134417 5 Li s 118 1.138647 7 Li s + 73 1.017478 5 Li s 131 -1.018061 7 Li s + 61 0.885976 5 Li s 119 -0.889232 7 Li s + 88 -0.873028 5 Li dzz 141 0.876518 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.360250D+00 + MO Center= -6.5D-01, -1.1D+00, -6.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.407325 1 Li s 65 1.590106 5 Li s + 123 1.594212 7 Li s 14 1.352871 1 Li s + 1 -1.225984 1 Li s 94 -1.070417 6 Li s + 2 0.987408 1 Li s 27 -0.868786 1 Li dyy + 102 -0.865140 6 Li s 10 -0.838414 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.396895D+00 + MO Center= 4.2D-01, -1.4D+00, 4.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.355440 6 Li s 6 2.479508 1 Li s + 89 -1.317521 6 Li s 90 1.098736 6 Li s + 115 -0.873128 6 Li dyy 112 -0.866576 6 Li dxx + 117 -0.866913 6 Li dzz 106 -0.847234 6 Li dxx + 111 -0.846915 6 Li dzz 1 -0.834116 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.042736D+00 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.722959 8 H s 41 1.711907 3 H s + 102 -1.272514 6 Li s 14 1.024964 1 Li s + 47 0.965975 3 H px 49 0.964091 3 H pz + 154 0.963808 8 H px 156 0.962029 8 H pz + 44 -0.836729 3 H px 46 -0.835105 3 H pz alpha - beta orbital overlaps @@ -116333,98 +182386,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.718 0.907 0.753 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.733 0.907 0.755 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.884 0.751 0.860 0.969 0.935 0.886 0.675 0.813 0.628 0.569 + overlap 0.888 0.764 0.856 0.974 0.932 0.890 0.660 0.817 0.639 0.608 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 25 22 23 26 24 27 28 29 30 - overlap 0.610 0.666 0.852 0.667 0.714 0.577 0.778 0.728 0.950 0.765 + overlap 0.600 0.710 0.894 0.732 0.727 0.677 0.806 0.687 0.945 0.709 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 34 35 36 37 40 38 39 - overlap 0.912 0.942 0.902 0.944 0.717 0.922 0.785 0.649 0.973 0.688 + beta 31 32 33 34 35 36 37 39 38 39 + overlap 0.922 0.914 0.892 0.938 0.711 0.924 0.832 0.598 0.972 0.682 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.976 0.806 0.890 0.839 0.890 0.885 0.679 0.697 0.711 0.979 + beta 41 43 42 46 45 44 47 48 49 51 + overlap 0.966 0.782 0.793 0.782 0.673 0.726 0.794 0.675 0.665 0.968 alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 57 58 59 60 - overlap 0.800 0.940 0.817 0.857 0.871 0.940 0.899 0.948 0.985 0.938 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.785 0.931 0.824 0.891 0.878 0.935 0.906 0.943 0.985 0.940 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.945 0.984 0.988 0.951 0.905 0.991 0.906 0.864 0.982 0.882 + beta 61 62 63 64 66 65 67 68 70 69 + overlap 0.940 0.982 0.984 0.947 0.805 0.895 0.898 0.840 0.853 0.980 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 75 77 78 79 80 - overlap 0.969 0.989 0.985 0.994 0.779 0.794 0.921 0.958 0.916 0.794 + overlap 0.976 0.988 0.988 0.994 0.935 0.967 0.940 0.968 0.919 0.831 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 88 84 86 89 90 - overlap 0.874 0.742 0.873 0.936 0.702 0.924 0.707 0.936 0.867 0.928 + beta 81 82 83 85 84 88 84 86 90 89 + overlap 0.935 0.764 0.928 0.948 0.709 0.786 0.632 0.827 0.860 0.803 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 99 101 - overlap 0.943 0.996 0.857 0.858 0.970 0.966 0.992 0.996 0.997 0.998 + beta 91 93 92 94 96 95 97 98 99 100 + overlap 0.965 0.997 0.803 0.814 0.994 0.989 0.991 0.996 0.997 0.997 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.998 0.999 0.996 0.993 0.988 0.991 0.991 0.998 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.997 0.999 0.999 0.996 0.989 0.992 0.986 0.996 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 122 118 - overlap 0.995 0.738 0.774 0.741 0.704 0.658 0.685 0.751 0.616 0.857 + beta 111 114 113 112 115 117 121 120 119 118 + overlap 0.995 0.797 0.761 0.793 0.696 0.743 0.718 0.846 0.690 0.923 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 123 124 125 127 126 128 130 129 - overlap 0.688 0.583 0.567 0.887 0.704 0.995 0.894 0.982 0.990 0.996 + beta 116 117 124 123 125 126 127 128 130 129 + overlap 0.815 0.503 0.920 0.588 0.814 0.871 0.992 0.983 0.990 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.988 0.988 0.973 0.988 0.935 0.958 1.000 0.998 0.998 1.000 + overlap 0.988 0.984 0.973 0.983 0.939 0.963 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 151 - overlap 1.000 1.000 1.000 0.999 0.999 0.896 0.896 1.000 1.000 0.869 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.958 0.955 0.995 0.998 0.991 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.869 0.998 1.000 0.986 0.984 1.000 + beta 151 152 153 154 155 156 + overlap 0.992 0.998 1.000 0.983 0.982 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.36482087 y = -1.03265658 z = -0.36539011 + x = -0.39692486 y = -1.04881964 z = -0.39740455 moments of inertia (a.u.) ------------------ - 450.835126903457 6.172171059862 142.622438852214 - 6.172171059862 566.472695185813 7.054849185812 - 142.622438852214 7.054849185812 446.073217017917 + 451.379965826711 5.791706202104 141.430282883837 + 5.791706202104 571.246275643789 6.858907933979 + 141.430282883837 6.858907933979 446.469242150269 Multipole analysis of the density --------------------------------- @@ -116433,18 +182486,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.446222 3.536213 0.776635 -3.866626 - 1 0 1 0 -0.963665 4.719143 4.458142 -10.140950 - 1 0 0 1 0.431317 3.506339 0.792395 -3.867417 + 1 1 0 0 0.365856 3.702197 0.873280 -4.209621 + 1 0 1 0 -0.982453 4.853022 4.478159 -10.313634 + 1 0 0 1 0.347484 3.669526 0.887413 -4.209455 - 2 2 0 0 0.501457 -73.101350 -54.370575 127.973382 - 2 1 1 0 -0.228416 -3.738706 -2.922370 6.432660 - 2 1 0 1 -12.651266 24.019701 26.606749 -63.277716 - 2 0 2 0 -10.718567 -75.346467 -69.009518 133.637418 - 2 0 1 1 -0.331368 -3.672409 -2.919429 6.260470 - 2 0 0 2 0.923458 -73.971879 -55.331747 130.227084 + 2 2 0 0 0.713878 -73.841810 -54.775191 129.330878 + 2 1 1 0 -0.461145 -4.609693 -3.467961 7.616509 + 2 1 0 1 -12.776771 23.284082 26.136828 -62.197680 + 2 0 2 0 -10.621351 -74.898050 -68.494504 132.771203 + 2 0 1 1 -0.561880 -4.484959 -3.413850 7.336929 + 2 0 0 2 1.159675 -74.728045 -55.760060 131.647780 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -116460,29 +182573,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.059736 -2.784327 -2.043805 -0.000895 0.000209 -0.000890 - 2 h -1.800171 -2.494206 2.429735 0.000947 -0.000406 0.000526 - 3 h 0.142776 6.067728 0.171160 0.002850 -0.000875 0.002835 - 4 h 2.412641 -2.474481 -1.859082 0.000556 -0.000362 0.000795 - 5 li 2.791996 -0.006578 -4.817558 -0.000166 0.000909 0.000346 - 6 li 2.080298 -2.909679 2.034284 -0.000259 0.000157 -0.000153 - 7 li -4.769253 -0.040925 2.866008 0.000288 0.000953 -0.000152 - 8 h 1.248213 5.984538 1.273982 -0.003321 -0.000584 -0.003307 + 1 li -1.997280 -2.839729 -1.982826 -0.000762 0.000184 -0.000753 + 2 h -1.766977 -2.438591 2.422864 0.002132 -0.000444 0.000468 + 3 h 0.214806 6.058666 0.240885 0.001958 -0.000838 0.001946 + 4 h 2.403926 -2.416002 -1.824085 0.000499 -0.000416 0.002003 + 5 li 2.674676 -0.048057 -4.949366 -0.000338 0.001147 -0.000363 + 6 li 2.094747 -2.855888 2.050656 -0.000711 -0.000205 -0.000585 + 7 li -4.900335 -0.084178 2.749445 -0.000383 0.001163 -0.000331 + 8 h 1.323202 5.965847 1.347153 -0.002395 -0.000591 -0.002385 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.88 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.90 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -29.70491277 -3.8D-04 0.00332 0.00138 0.03765 0.09271 1927.0 +@ 26 -29.70508383 -4.2D-04 0.00240 0.00120 0.07097 0.12588 132.7 - Limiting step in negative mode 1 eval=-6.1D-04 grad=-1.4D-03 step= 9.0D-02 + Limiting step in negative mode 1 eval=-3.9D-04 grad=-1.4D-03 step= 9.0D-02 NWChem DFT Module ----------------- @@ -116515,9 +182628,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -116541,7 +182654,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -116553,1977 +182666,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1879.0 - Time prior to 1st pass: 1879.0 + Time after variat. SCF: 132.9 + Time prior to 1st pass: 132.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7051665383 -4.64D+01 1.26D-04 2.97D-05 1883.0 - 7.10D-05 2.83D-05 - d= 0,ls=0.0,diis 2 -29.7051900320 -2.35D-05 8.05D-05 4.48D-06 1886.9 - 3.12D-05 4.33D-06 - d= 0,ls=0.0,diis 3 -29.7051939595 -3.93D-06 2.71D-05 2.26D-07 1890.9 - 7.54D-06 1.88D-07 - d= 0,ls=0.0,diis 4 -29.7051941136 -1.54D-07 2.19D-05 9.43D-08 1894.8 - 3.05D-06 5.68D-08 - d= 0,ls=0.0,diis 5 -29.7051941783 -6.47D-08 1.44D-05 5.64D-08 1898.7 - 1.66D-06 2.24D-08 - d= 0,ls=0.0,diis 6 -29.7051943023 -1.24D-07 4.72D-06 1.12D-08 1902.7 - 1.09D-06 5.90D-09 + d= 0,ls=0.0,diis 1 -29.7053806506 -4.64D+01 1.90D-04 2.21D-05 133.1 + 9.56D-05 2.10D-05 + d= 0,ls=0.0,diis 2 -29.7054017918 -2.11D-05 9.75D-05 3.28D-06 133.3 + 3.03D-05 2.99D-06 + d= 0,ls=0.0,diis 3 -29.7054044429 -2.65D-06 5.17D-05 3.29D-07 133.6 + 6.77D-06 3.06D-07 + d= 0,ls=0.0,diis 4 -29.7054046449 -2.02D-07 2.13D-05 1.04D-07 133.8 + 2.76D-06 6.47D-08 + d= 0,ls=0.0,diis 5 -29.7054046961 -5.12D-08 1.33D-05 6.92D-08 134.1 + 1.44D-06 2.61D-08 + d= 0,ls=0.0,diis 6 -29.7054048646 -1.69D-07 4.07D-06 6.58D-09 134.3 + 6.34D-07 2.96D-09 - Total DFT energy = -29.705194302251 - One electron energy = -72.124479331975 - Coulomb energy = 31.570801342813 - Exchange-Corr. energy = -5.834230439126 - Nuclear repulsion energy = 16.682714126037 + Total DFT energy = -29.705404864588 + One electron energy = -72.085987729190 + Coulomb energy = 31.550841499044 + Exchange-Corr. energy = -5.833662537868 + Nuclear repulsion energy = 16.663403903426 - Numeric. integr. density = 15.000002250153 + Numeric. integr. density = 15.000006148176 - Total iterative time = 23.7s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782510D+00 - MO Center= -2.5D+00, -4.8D-02, 1.5D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.783547D+00 + MO Center= -2.4D+00, -7.1D-02, 1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587277 7 Li s 119 0.436055 7 Li s + 118 0.573569 7 Li s 119 0.425736 7 Li s + 60 0.126566 5 Li s 61 0.093529 5 Li s + 123 0.088900 7 Li s 146 -0.036025 7 Li dzz + 141 -0.035785 7 Li dxx 144 -0.035165 7 Li dyy + 73 0.032037 5 Li s 131 -0.027382 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782422D+00 - MO Center= 1.5D+00, -3.0D-02, -2.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.783543D+00 + MO Center= 1.2D+00, -5.4D-02, -2.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587270 5 Li s 61 0.436070 5 Li s + 60 0.573538 5 Li s 61 0.425920 5 Li s + 118 -0.126455 7 Li s 119 -0.094324 7 Li s + 65 0.087730 5 Li s 131 0.048022 7 Li s + 73 -0.045000 5 Li s 83 -0.035443 5 Li dxx + 88 -0.035246 5 Li dzz 86 -0.034792 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.765978D+00 + Vector 3 Occ=1.000000D+00 E=-1.766807D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587269 6 Li s 90 0.435358 6 Li s + 89 0.587283 6 Li s 90 0.435383 6 Li s + 94 0.085232 6 Li s 112 -0.039441 6 Li dxx + 117 -0.039323 6 Li dzz 115 -0.035210 6 Li dyy + 102 -0.027524 6 Li s 14 -0.025673 1 Li s + 98 0.025605 6 Li s 73 0.025042 5 Li s - Vector 4 Occ=1.000000D+00 E=-1.757326D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.755413D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588102 1 Li s 2 0.431674 1 Li s + 1 0.588085 1 Li s 2 0.431691 1 Li s + 6 0.107399 1 Li s 14 -0.047158 1 Li s + 24 -0.047074 1 Li dxx 29 -0.047069 1 Li dzz + 27 -0.043796 1 Li dyy 10 0.041657 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.644443D-01 - MO Center= 3.8D-01, 3.2D+00, 4.0D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.640899D-01 + MO Center= 4.2D-01, 3.2D+00, 4.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247401 3 H s 148 0.247363 8 H s - 149 0.197082 8 H s 42 0.188732 3 H s - 40 0.181728 3 H s 147 0.182290 8 H s - 14 -0.173654 1 Li s + 41 0.247516 3 H s 148 0.247294 8 H s + 149 0.196653 8 H s 42 0.188743 3 H s + 40 0.181899 3 H s 147 0.182441 8 H s + 14 -0.177341 1 Li s 73 0.086750 5 Li s + 131 0.086715 7 Li s 10 -0.028134 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.895515D-01 - MO Center= 7.4D-02, -1.2D+00, 6.5D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.889822D-01 + MO Center= 7.3D-02, -1.2D+00, 6.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248619 2 H s 52 0.248580 4 H s - 94 0.228418 6 Li s 6 0.195885 1 Li s - 31 0.166903 2 H s 51 0.166849 4 H s + 32 0.248073 2 H s 52 0.248670 4 H s + 94 0.231581 6 Li s 6 0.199425 1 Li s + 31 0.166410 2 H s 51 0.166576 4 H s + 65 0.123356 5 Li s 123 0.123380 7 Li s + 30 0.111907 2 H s 50 0.112012 4 H s - Vector 7 Occ=1.000000D+00 E=-2.602830D-01 - MO Center= 1.0D-01, -1.2D+00, 9.1D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.600341D-01 + MO Center= 9.4D-02, -1.2D+00, 8.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300401 2 H s 52 -0.300443 4 H s - 31 0.187936 2 H s 51 -0.187975 4 H s - 65 -0.160304 5 Li s 123 0.160233 7 Li s + 32 0.300969 2 H s 52 -0.300956 4 H s + 31 0.187607 2 H s 51 -0.187463 4 H s + 65 -0.163485 5 Li s 123 0.163713 7 Li s + 30 0.123181 2 H s 50 -0.123068 4 H s + 61 0.059291 5 Li s 119 -0.059193 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.673176D-01 - MO Center= -1.4D+00, -2.2D-01, -1.4D+00, r^2= 8.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.683236D-01 + MO Center= -1.4D+00, -2.5D-01, -1.4D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.400100 1 Li s 10 0.392929 1 Li s - 102 -0.383436 6 Li s 6 0.223474 1 Li s - 65 0.221577 5 Li s 123 0.222518 7 Li s - 98 -0.188348 6 Li s + 14 0.411109 1 Li s 10 0.387357 1 Li s + 102 -0.373645 6 Li s 123 0.229279 7 Li s + 65 0.227621 5 Li s 6 0.215896 1 Li s + 98 -0.190739 6 Li s 66 -0.145816 5 Li px + 126 -0.144875 7 Li pz 94 -0.136966 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.436991D-01 - MO Center= -1.2D+00, 3.1D-01, -1.2D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.441727D-01 + MO Center= -1.2D+00, 2.5D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.472712 5 Li s 131 -0.472331 7 Li s - 69 0.346900 5 Li s 127 -0.346809 7 Li s - 65 0.325206 5 Li s 123 -0.325569 7 Li s - 124 0.151444 7 Li px + 73 0.480094 5 Li s 131 -0.480254 7 Li s + 69 0.339344 5 Li s 127 -0.337851 7 Li s + 65 0.331542 5 Li s 123 -0.331376 7 Li s + 124 0.149546 7 Li px 68 -0.147574 5 Li pz + 33 0.130644 2 H s 53 -0.131086 4 H s - Vector 10 Occ=0.000000D+00 E=-1.307934D-01 - MO Center= 5.1D-01, -4.2D-02, 5.0D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.301921D-01 + MO Center= 4.7D-01, -5.8D-02, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.789440 6 Li s 14 -0.361206 1 Li s - 69 0.310530 5 Li s 127 0.309663 7 Li s - 6 -0.249052 1 Li s 94 0.214050 6 Li s - 70 0.178569 5 Li px 130 0.178418 7 Li pz - 65 0.174004 5 Li s 123 0.174327 7 Li s + 102 0.726703 6 Li s 69 0.301373 5 Li s + 127 0.300361 7 Li s 6 -0.254673 1 Li s + 14 -0.233616 1 Li s 94 0.215949 6 Li s + 70 0.178629 5 Li px 130 0.178191 7 Li pz + 123 0.168463 7 Li s 65 0.167076 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.206876D-01 - MO Center= -2.1D-01, -2.5D+00, -2.2D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.207005D-01 + MO Center= -2.3D-01, -2.4D+00, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.997909 1 Li s 73 -0.984187 5 Li s - 131 -0.984306 7 Li s 98 0.426128 6 Li s - 102 0.283539 6 Li s 16 0.244324 1 Li py - 33 -0.206018 2 H s 53 -0.204998 4 H s - 10 0.182782 1 Li s 15 0.178266 1 Li px + 14 2.142474 1 Li s 73 -1.013757 5 Li s + 131 -1.017741 7 Li s 98 0.418638 6 Li s + 16 0.263056 1 Li py 33 -0.203178 2 H s + 53 -0.202212 4 H s 102 0.192514 6 Li s + 10 0.181382 1 Li s 15 0.175590 1 Li px - Vector 12 Occ=0.000000D+00 E=-1.132894D-01 - MO Center= 6.4D-01, -6.2D-01, 6.2D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.137070D-01 + MO Center= 6.4D-01, -6.4D-01, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.930749 6 Li s 14 -0.915786 1 Li s - 131 -0.500538 7 Li s 73 -0.497173 5 Li s - 10 0.288686 1 Li s 99 0.269139 6 Li px - 101 0.265115 6 Li pz 98 0.253080 6 Li s - 103 -0.251337 6 Li px 105 -0.246575 6 Li pz + 102 1.861745 6 Li s 14 -0.873031 1 Li s + 73 -0.491209 5 Li s 131 -0.483758 7 Li s + 99 0.273969 6 Li px 101 0.271270 6 Li pz + 10 0.269916 1 Li s 94 0.246971 6 Li s + 103 -0.246849 6 Li px 105 -0.242674 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.126322D-01 - MO Center= 3.2D-01, -5.1D-02, 3.1D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.121418D-01 + MO Center= 2.6D-01, -3.2D-02, 2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.521279 5 Li s 131 -1.519365 7 Li s - 17 0.426841 1 Li pz 15 -0.420186 1 Li px - 33 0.416918 2 H s 53 -0.417124 4 H s - 70 0.344904 5 Li px 130 -0.342957 7 Li pz - 76 0.225415 5 Li pz 101 -0.222021 6 Li pz + 73 1.650179 5 Li s 131 -1.651477 7 Li s + 17 0.476201 1 Li pz 15 -0.471304 1 Li px + 33 0.410222 2 H s 53 -0.412228 4 H s + 70 0.348759 5 Li px 130 -0.348512 7 Li pz + 76 0.248535 5 Li pz 132 -0.246011 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.384419D-02 - MO Center= 7.1D-01, -5.3D-01, 6.7D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-9.359871D-02 + MO Center= 7.0D-01, -5.0D-01, 6.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.407801 1 Li s 102 -2.150714 6 Li s - 150 -0.777157 8 H s 43 0.712109 3 H s - 100 -0.552379 6 Li py 104 -0.534300 6 Li py - 15 0.395286 1 Li px 17 0.388499 1 Li pz - 103 0.351217 6 Li px 105 0.343418 6 Li pz + 14 2.563399 1 Li s 102 -2.389254 6 Li s + 150 -0.752966 8 H s 43 0.699050 3 H s + 100 -0.558421 6 Li py 104 -0.523786 6 Li py + 15 0.418846 1 Li px 17 0.414486 1 Li pz + 103 0.379846 6 Li px 105 0.371380 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.285742D-02 - MO Center= -4.8D-01, -1.4D+00, -4.6D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.304816D-02 + MO Center= -5.5D-01, -1.3D+00, -5.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.444562 7 Li py 71 0.440728 5 Li py - 131 0.308452 7 Li s 73 -0.294287 5 Li s - 133 -0.268865 7 Li py 33 -0.267020 2 H s - 75 0.266472 5 Li py 53 0.265054 4 H s - 99 -0.247939 6 Li px 101 0.248230 6 Li pz + 129 -0.443812 7 Li py 71 0.439077 5 Li py + 33 -0.265308 2 H s 53 0.264499 4 H s + 133 -0.248953 7 Li py 75 0.245360 5 Li py + 99 -0.231780 6 Li px 101 0.231712 6 Li pz + 131 0.208350 7 Li s 73 -0.192380 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.371557D-02 - MO Center= -8.2D-02, 1.1D+00, -7.0D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.347376D-02 + MO Center= -1.0D-01, 1.1D+00, -9.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.645479 5 Li s 131 0.642036 7 Li s - 69 -0.628318 5 Li s 127 -0.630954 7 Li s - 150 0.598064 8 H s 10 0.590265 1 Li s - 16 -0.481858 1 Li py 43 -0.431186 3 H s - 71 0.410061 5 Li py 129 0.410381 7 Li py + 73 0.676058 5 Li s 131 0.673844 7 Li s + 10 0.592433 1 Li s 150 0.587281 8 H s + 69 -0.582034 5 Li s 127 -0.583543 7 Li s + 16 -0.478183 1 Li py 98 -0.454064 6 Li s + 43 -0.419713 3 H s 12 -0.408891 1 Li py - Vector 17 Occ=0.000000D+00 E=-7.812562D-02 - MO Center= -3.9D-01, -8.2D-01, -3.8D-01, r^2= 3.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.863828D-02 + MO Center= -4.0D-01, -7.7D-01, -3.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.464121 1 Li s 73 -1.139504 5 Li s - 131 -1.128953 7 Li s 33 -1.052016 2 H s - 53 -1.049210 4 H s 69 0.682051 5 Li s - 127 0.683532 7 Li s 128 0.614840 7 Li px - 72 0.608057 5 Li pz 10 0.553684 1 Li s + 14 2.285884 1 Li s 73 -1.044844 5 Li s + 131 -1.030171 7 Li s 33 -1.000324 2 H s + 53 -0.998858 4 H s 69 0.687966 5 Li s + 127 0.687286 7 Li s 128 0.614526 7 Li px + 72 0.608875 5 Li pz 74 0.476165 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.432660D-02 - MO Center= 5.9D-01, -7.9D-01, 5.9D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.455758D-02 + MO Center= 6.3D-01, -7.9D-01, 6.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.476054 2 H s 53 -1.480615 4 H s - 101 -0.716140 6 Li pz 99 0.704094 6 Li px - 72 0.619604 5 Li pz 128 -0.608764 7 Li px - 103 0.587396 6 Li px 105 -0.587060 6 Li pz - 69 0.580641 5 Li s 127 -0.573428 7 Li s + 33 1.467434 2 H s 53 -1.469899 4 H s + 101 -0.734056 6 Li pz 99 0.722578 6 Li px + 72 0.616636 5 Li pz 128 -0.604627 7 Li px + 69 0.569056 5 Li s 127 -0.559345 7 Li s + 103 0.555934 6 Li px 105 -0.557851 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.261291D-02 - MO Center= -8.3D-01, -1.4D+00, -8.4D-01, r^2= 4.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.224779D-02 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.545237 1 Li s 102 -5.538132 6 Li s - 73 -2.912612 5 Li s 131 -2.915983 7 Li s - 98 0.935937 6 Li s 15 0.884342 1 Li px - 17 0.872043 1 Li pz 103 0.836979 6 Li px - 105 0.834738 6 Li pz 150 -0.757440 8 H s + 14 11.853614 1 Li s 102 -5.934611 6 Li s + 73 -2.784764 5 Li s 131 -2.790238 7 Li s + 103 0.904221 6 Li px 105 0.899199 6 Li pz + 98 0.856037 6 Li s 15 0.841618 1 Li px + 17 0.830644 1 Li pz 16 0.823939 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.117887D-02 - MO Center= -1.2D+00, 7.6D-01, -1.2D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.082645D-02 + MO Center= -1.2D+00, 6.0D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.022802 6 Li s 73 -3.767589 5 Li s - 131 -3.773250 7 Li s 14 1.374073 1 Li s - 104 1.084003 6 Li py 98 1.013773 6 Li s - 43 -0.927453 3 H s 150 0.844140 8 H s - 76 -0.749647 5 Li pz 132 -0.745464 7 Li px + 73 4.116111 5 Li s 131 4.111725 7 Li s + 102 -4.088798 6 Li s 14 -3.013980 1 Li s + 104 -1.011687 6 Li py 98 -0.976675 6 Li s + 43 0.900657 3 H s 76 0.793984 5 Li pz + 150 -0.797895 8 H s 132 0.786487 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.671059D-02 - MO Center= -2.4D-01, -2.0D+00, -2.5D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.617892D-02 + MO Center= -2.3D-02, -1.9D+00, -8.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.189592 1 Li s 102 -2.838706 6 Li s - 73 -0.902626 5 Li s 131 -0.894560 7 Li s - 10 0.844772 1 Li s 104 -0.802729 6 Li py - 16 0.783529 1 Li py 74 0.696739 5 Li px - 134 0.688052 7 Li pz 150 -0.632238 8 H s + 14 3.294022 1 Li s 102 -3.158909 6 Li s + 73 -0.806927 5 Li s 104 -0.806044 6 Li py + 16 0.739362 1 Li py 131 -0.738681 7 Li s + 10 0.705800 1 Li s 150 -0.706004 8 H s + 74 0.700926 5 Li px 134 0.668026 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.571375D-02 - MO Center= -1.9D+00, 1.8D+00, -1.8D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.561417D-02 + MO Center= -2.1D+00, 1.5D+00, -2.1D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.089179 5 Li s 131 -2.077486 7 Li s - 69 -1.388116 5 Li s 127 1.385894 7 Li s - 74 -0.690291 5 Li px 134 0.687530 7 Li pz - 133 -0.412276 7 Li py 75 0.407947 5 Li py - 71 0.363102 5 Li py 129 -0.363608 7 Li py + 131 -2.260258 7 Li s 73 2.231158 5 Li s + 69 -1.409187 5 Li s 127 1.411185 7 Li s + 134 0.833219 7 Li pz 74 -0.813715 5 Li px + 71 0.358493 5 Li py 129 -0.349374 7 Li py + 75 0.332717 5 Li py 133 -0.327434 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.304419D-02 - MO Center= 3.7D-01, 4.5D-01, 3.8D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.308634D-02 + MO Center= 4.4D-01, 6.9D-01, 4.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.494955 6 Li pz 103 1.468964 6 Li px - 17 1.300292 1 Li pz 15 -1.280480 1 Li px - 76 -1.078885 5 Li pz 132 1.083830 7 Li px - 74 -1.029463 5 Li px 134 1.029532 7 Li pz - 101 -0.806667 6 Li pz 99 0.792101 6 Li px + 105 -1.413302 6 Li pz 103 1.390978 6 Li px + 17 1.258840 1 Li pz 15 -1.242757 1 Li px + 76 -1.074399 5 Li pz 132 1.079699 7 Li px + 73 -0.993773 5 Li s 131 0.965545 7 Li s + 74 -0.852137 5 Li px 134 0.855384 7 Li pz - Vector 24 Occ=0.000000D+00 E=-6.046667D-02 - MO Center= -3.2D-01, 1.2D+00, -3.2D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.018190D-02 + MO Center= -6.3D-01, 1.1D+00, -6.4D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.288441 1 Li s 73 -7.428411 5 Li s - 131 -7.419275 7 Li s 10 4.088788 1 Li s - 76 -1.889883 5 Li pz 132 -1.872371 7 Li px - 134 1.643205 7 Li pz 74 1.620118 5 Li px - 69 -1.409311 5 Li s 127 -1.403822 7 Li s + 14 13.227499 1 Li s 73 -7.042959 5 Li s + 131 -7.033608 7 Li s 10 4.216627 1 Li s + 76 -1.874917 5 Li pz 132 -1.859397 7 Li px + 134 1.541471 7 Li pz 74 1.523912 5 Li px + 69 -1.502234 5 Li s 127 -1.499692 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.800382D-02 - MO Center= 1.3D+00, -1.8D+00, 1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.753553D-02 + MO Center= 1.0D+00, -1.7D+00, 1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.017259 1 Li s 73 -4.523056 5 Li s - 131 -4.514225 7 Li s 98 -2.074594 6 Li s - 16 1.236059 1 Li py 33 0.925788 2 H s - 53 0.926712 4 H s 134 0.888766 7 Li pz - 74 0.878248 5 Li px 103 0.841080 6 Li px + 14 9.027309 1 Li s 73 -6.207332 5 Li s + 131 -6.200402 7 Li s 102 3.441942 6 Li s + 98 -1.707961 6 Li s 16 1.668093 1 Li py + 134 1.193845 7 Li pz 74 1.175968 5 Li px + 15 -0.898758 1 Li px 17 -0.869884 1 Li pz - Vector 26 Occ=0.000000D+00 E=-5.489836D-02 - MO Center= -1.0D+00, -9.7D-02, -1.0D+00, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.476241D-02 + MO Center= -4.6D-01, -2.6D-01, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.513696 6 Li s 14 -9.354634 1 Li s - 131 -7.103974 7 Li s 73 -6.880842 5 Li s - 105 -3.935355 6 Li pz 103 -3.890943 6 Li px - 15 -3.427649 1 Li px 17 -3.097133 1 Li pz - 98 2.366508 6 Li s 16 2.311725 1 Li py + 102 23.198142 6 Li s 14 -10.591597 1 Li s + 131 -6.309518 7 Li s 73 -6.115040 5 Li s + 103 -4.009105 6 Li px 105 -4.005039 6 Li pz + 15 -3.413750 1 Li px 17 -3.177594 1 Li pz + 98 2.661497 6 Li s 10 -2.620335 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.418682D-02 - MO Center= -1.1D+00, -2.7D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.368588D-02 + MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.330545 1 Li pz 15 4.031137 1 Li px - 73 -3.536855 5 Li s 131 2.985295 7 Li s - 103 -1.826341 6 Li px 105 1.562539 6 Li pz - 132 -1.089213 7 Li px 76 0.982485 5 Li pz - 102 0.877341 6 Li s 128 -0.714797 7 Li px + 17 -4.580536 1 Li pz 15 4.365124 1 Li px + 73 -4.350594 5 Li s 131 3.997938 7 Li s + 103 -1.691352 6 Li px 105 1.527382 6 Li pz + 132 -0.891159 7 Li px 76 0.813900 5 Li pz + 74 0.698649 5 Li px 128 -0.696916 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.834125D-02 - MO Center= 6.6D-01, -1.7D+00, 6.7D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.787711D-02 + MO Center= 4.1D-01, -1.4D+00, 4.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.533288 1 Li s 102 -5.554341 6 Li s - 104 1.292741 6 Li py 133 -1.114655 7 Li py - 75 -1.108685 5 Li py 16 1.031242 1 Li py - 98 -1.004636 6 Li s 150 -0.986837 8 H s - 132 0.770738 7 Li px 43 0.764091 3 H s + 102 6.006906 6 Li s 14 -2.256790 1 Li s + 73 -2.033044 5 Li s 131 -1.989796 7 Li s + 133 1.185460 7 Li py 75 1.139092 5 Li py + 76 -1.124937 5 Li pz 104 -1.126804 6 Li py + 132 -1.094111 7 Li px 98 1.077594 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.792766D-02 - MO Center= -1.9D-01, -1.4D+00, -2.3D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.761647D-02 + MO Center= -1.8D-01, -1.3D+00, -2.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.144666 5 Li py 133 -1.138030 7 Li py - 132 -1.033285 7 Li px 76 1.025142 5 Li pz - 134 1.003704 7 Li pz 74 -0.996793 5 Li px - 15 0.946728 1 Li px 17 -0.946747 1 Li pz - 131 -0.740704 7 Li s 73 0.657111 5 Li s + 15 1.616100 1 Li px 17 -1.612716 1 Li pz + 75 1.334275 5 Li py 133 -1.288697 7 Li py + 132 -0.985898 7 Li px 76 0.927819 5 Li pz + 74 -0.767407 5 Li px 134 0.769005 7 Li pz + 73 -0.760387 5 Li s 69 -0.558685 5 Li s - Vector 30 Occ=0.000000D+00 E=-4.639914D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.558162D-02 + MO Center= -1.4D+00, -2.1D+00, -1.4D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.981615 1 Li s 73 -9.750432 5 Li s - 131 -9.740378 7 Li s 16 4.159429 1 Li py - 15 2.951573 1 Li px 17 2.940234 1 Li pz - 76 -2.196088 5 Li pz 132 -2.174560 7 Li px - 102 1.311332 6 Li s 104 1.039848 6 Li py + 14 20.843968 1 Li s 131 -9.196816 7 Li s + 73 -9.132858 5 Li s 16 4.451203 1 Li py + 17 3.079092 1 Li pz 15 3.057967 1 Li px + 76 -2.018802 5 Li pz 132 -1.999095 7 Li px + 102 -1.680857 6 Li s 10 1.061797 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.792986D-02 - MO Center= -3.4D-01, -1.2D+00, -3.4D-01, r^2= 7.0D+01 + Vector 31 Occ=0.000000D+00 E=-3.819373D-02 + MO Center= -4.4D-01, -1.2D+00, -4.5D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.405040 5 Li s 131 -28.344134 7 Li s - 17 10.287246 1 Li pz 15 -10.143342 1 Li px - 134 4.955758 7 Li pz 74 -4.919888 5 Li px - 75 -4.070038 5 Li py 133 4.031365 7 Li py - 69 2.846671 5 Li s 127 -2.844185 7 Li s + 73 29.598465 5 Li s 131 -29.619207 7 Li s + 17 10.864042 1 Li pz 15 -10.703031 1 Li px + 134 5.057447 7 Li pz 74 -5.009103 5 Li px + 75 -4.169547 5 Li py 133 4.140351 7 Li py + 69 2.957473 5 Li s 127 -2.957058 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.673892D-02 - MO Center= 4.1D-01, -1.5D+00, 4.2D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.572691D-02 + MO Center= 4.8D-01, -1.7D+00, 4.8D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.307992 1 Li s 131 -21.115701 7 Li s - 73 -20.952245 5 Li s 102 15.460902 6 Li s - 76 -4.021277 5 Li pz 132 -4.003372 7 Li px - 134 3.050115 7 Li pz 74 2.938054 5 Li px - 104 2.889758 6 Li py 75 2.794830 5 Li py + 14 21.995107 1 Li s 73 -18.393836 5 Li s + 131 -18.443350 7 Li s 102 15.343055 6 Li s + 76 -4.013096 5 Li pz 132 -3.994286 7 Li px + 104 3.046983 6 Li py 75 2.386896 5 Li py + 133 2.363775 7 Li py 134 2.223818 7 Li pz - Vector 33 Occ=0.000000D+00 E=-3.399362D-02 - MO Center= -8.2D-01, -6.5D-01, -8.1D-01, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-3.334486D-02 + MO Center= -1.0D+00, -5.0D-01, -1.0D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.508868 1 Li s 102 -14.701461 6 Li s - 73 -12.865070 5 Li s 131 -12.899945 7 Li s - 16 6.023983 1 Li py 74 4.318849 5 Li px - 134 4.324975 7 Li pz 15 2.312608 1 Li px - 17 2.319387 1 Li pz 104 -2.206460 6 Li py + 14 48.861732 1 Li s 131 -17.746500 7 Li s + 73 -17.553461 5 Li s 102 -12.309830 6 Li s + 16 6.718589 1 Li py 134 4.876998 7 Li pz + 74 4.836943 5 Li px 17 2.428297 1 Li pz + 15 2.382099 1 Li px 75 1.812795 5 Li py - Vector 34 Occ=0.000000D+00 E=-3.136995D-02 - MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.114952D-02 + MO Center= 1.6D+00, -1.9D+00, 1.6D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.204390 6 Li pz 103 4.165642 6 Li px - 74 -2.657463 5 Li px 134 2.647936 7 Li pz - 17 2.003915 1 Li pz 15 -1.932684 1 Li px - 101 1.415362 6 Li pz 99 -1.396702 6 Li px - 53 1.227457 4 H s 33 -1.213528 2 H s + 103 4.328906 6 Li px 105 -4.339340 6 Li pz + 73 -3.433212 5 Li s 131 3.326182 7 Li s + 74 -2.207574 5 Li px 134 2.216582 7 Li pz + 132 1.489784 7 Li px 76 -1.458352 5 Li pz + 101 1.285976 6 Li pz 99 -1.271550 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.815437D-02 - MO Center= -9.5D-01, -1.0D+00, -9.3D-01, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-2.740348D-02 + MO Center= -1.2D+00, -1.1D+00, -1.2D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.122780 1 Li s 102 -27.846436 6 Li s - 73 -9.625863 5 Li s 131 -7.954752 7 Li s - 15 7.769361 1 Li px 17 7.278252 1 Li pz - 103 5.424015 6 Li px 105 5.183898 6 Li pz - 10 -2.687337 1 Li s 76 -1.842746 5 Li pz + 14 47.308905 1 Li s 102 -28.118103 6 Li s + 73 -11.212271 5 Li s 15 8.154232 1 Li px + 131 -7.266174 7 Li s 17 7.111361 1 Li pz + 103 5.386926 6 Li px 105 4.959766 6 Li pz + 10 -2.490811 1 Li s 76 -2.276825 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.750929D-02 - MO Center= -1.2D+00, 1.1D+00, -1.2D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.695195D-02 + MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -30.515483 7 Li s 73 30.177197 5 Li s - 17 6.702753 1 Li pz 15 -6.232924 1 Li px - 132 -6.190497 7 Li px 76 6.159296 5 Li pz - 75 -4.138895 5 Li py 133 4.115379 7 Li py - 134 4.000150 7 Li pz 74 -3.853291 5 Li px + 131 -29.932730 7 Li s 73 28.827256 5 Li s + 17 7.165824 1 Li pz 132 -6.180810 7 Li px + 15 -6.083572 1 Li px 76 5.986913 5 Li pz + 133 3.906806 7 Li py 75 -3.879061 5 Li py + 134 3.890896 7 Li pz 74 -3.681726 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.391824D-02 - MO Center= 7.2D-01, -4.2D-01, 6.9D-01, r^2= 6.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.334957D-02 + MO Center= -3.1D-01, 7.1D-02, -3.5D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.549165 6 Li s 10 7.878042 1 Li s - 73 -7.079094 5 Li s 131 -7.103830 7 Li s - 14 5.797026 1 Li s 69 -4.745171 5 Li s - 127 -4.731818 7 Li s 98 -2.800402 6 Li s - 12 2.366675 1 Li py 103 -2.255669 6 Li px + 14 25.454717 1 Li s 102 -14.393325 6 Li s + 10 10.836834 1 Li s 131 -5.713376 7 Li s + 73 -5.531018 5 Li s 69 -4.393920 5 Li s + 127 -4.376091 7 Li s 98 -3.475325 6 Li s + 17 2.849568 1 Li pz 15 2.816038 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.287427D-02 - MO Center= 1.0D+00, -8.7D-01, 9.8D-01, r^2= 6.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.223834D-02 + MO Center= 2.3D+00, -1.2D+00, 2.3D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 43.118723 6 Li s 14 -36.773978 1 Li s - 103 -7.730026 6 Li px 105 -7.603185 6 Li pz - 10 -7.084310 1 Li s 15 -4.750429 1 Li px - 17 -4.731456 1 Li pz 73 -2.943087 5 Li s - 131 -2.773067 7 Li s 33 2.556178 2 H s + 102 41.461702 6 Li s 14 -25.607472 1 Li s + 103 -7.921957 6 Li px 105 -7.782627 6 Li pz + 73 -7.673726 5 Li s 131 -7.609625 7 Li s + 15 -3.625024 1 Li px 17 -3.595563 1 Li pz + 33 2.942726 2 H s 53 2.953523 4 H s - Vector 39 Occ=0.000000D+00 E=-1.966071D-02 - MO Center= -1.0D-01, 1.3D+00, -1.1D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.895286D-02 + MO Center= -2.0D-01, 1.5D+00, -1.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.565394 7 Li s 73 15.457296 5 Li s - 17 7.139360 1 Li pz 15 -6.972136 1 Li px - 69 -5.140702 5 Li s 127 5.141200 7 Li s - 13 -3.255426 1 Li pz 75 -3.269372 5 Li py - 133 3.249291 7 Li py 11 3.214902 1 Li px + 131 -18.350672 7 Li s 73 18.158258 5 Li s + 17 8.147250 1 Li pz 15 -7.925084 1 Li px + 127 5.165362 7 Li s 69 -5.121973 5 Li s + 75 -3.646618 5 Li py 133 3.627486 7 Li py + 134 3.461132 7 Li pz 13 -3.367261 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.864397D-02 - MO Center= 9.9D-01, -4.0D-01, 9.8D-01, r^2= 6.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.795851D-02 + MO Center= 9.7D-01, -5.2D-02, 9.7D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.512642 1 Li s 102 -22.062889 6 Li s - 73 -12.751828 5 Li s 131 -12.728836 7 Li s - 98 -8.163271 6 Li s 16 5.378524 1 Li py - 15 5.112592 1 Li px 17 4.993897 1 Li pz - 99 3.310812 6 Li px 74 3.236265 5 Li px + 14 48.905997 1 Li s 102 -24.838885 6 Li s + 73 -12.173681 5 Li s 131 -12.006901 7 Li s + 98 -7.715570 6 Li s 16 5.624422 1 Li py + 15 4.862033 1 Li px 17 4.674875 1 Li pz + 103 3.409132 6 Li px 105 3.402912 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.397600D-02 - MO Center= -6.3D-01, 4.2D-01, -6.2D-01, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.491457D-02 + MO Center= -6.1D-01, 3.0D-01, -6.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.202343 6 Li s 73 -10.437872 5 Li s - 131 -10.350286 7 Li s 98 4.179484 6 Li s - 43 3.043833 3 H s 103 -2.627666 6 Li px - 105 -2.599544 6 Li pz 16 2.121329 1 Li py - 76 -1.965197 5 Li pz 132 -1.927730 7 Li px + 102 18.302681 6 Li s 73 -10.461924 5 Li s + 131 -10.370225 7 Li s 98 4.526294 6 Li s + 43 3.107580 3 H s 103 -2.454681 6 Li px + 105 -2.437563 6 Li pz 16 2.198705 1 Li py + 76 -2.037293 5 Li pz 132 -1.992073 7 Li px - Vector 42 Occ=0.000000D+00 E= 1.061595D-03 - MO Center= -4.5D-01, -1.7D+00, -4.6D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.330779D-03 + MO Center= -4.7D-01, -1.7D+00, -4.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.103515 7 Li s 73 13.014814 5 Li s - 17 6.618227 1 Li pz 15 -6.463562 1 Li px - 75 -2.254281 5 Li py 133 2.258912 7 Li py - 33 -2.076275 2 H s 53 2.086330 4 H s - 134 1.684280 7 Li pz 74 -1.652296 5 Li px + 131 -14.002465 7 Li s 73 13.905113 5 Li s + 17 7.209455 1 Li pz 15 -7.030855 1 Li px + 75 -2.425414 5 Li py 133 2.434189 7 Li py + 33 -1.820777 2 H s 53 1.827764 4 H s + 134 1.716692 7 Li pz 74 -1.684704 5 Li px - Vector 43 Occ=0.000000D+00 E= 4.087672D-03 - MO Center= -2.5D-01, -6.9D-01, -2.5D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 4.063830D-03 + MO Center= -3.1D-01, -5.5D-01, -3.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.244418 1 Li s 14 5.659269 1 Li s - 102 5.014455 6 Li s 69 -4.774419 5 Li s - 127 -4.776459 7 Li s 131 -4.768813 7 Li s - 73 -4.743574 5 Li s 98 -2.869792 6 Li s - 33 2.306351 2 H s 53 2.315947 4 H s + 10 5.544214 1 Li s 102 4.495279 6 Li s + 69 -4.397594 5 Li s 127 -4.402519 7 Li s + 131 -2.375385 7 Li s 98 -2.316145 6 Li s + 73 -2.232147 5 Li s 53 2.067028 4 H s + 33 2.053912 2 H s 16 1.875103 1 Li py - Vector 44 Occ=0.000000D+00 E= 6.058112D-03 - MO Center= -1.2D-01, -3.0D-01, -1.1D-01, r^2= 4.9D+01 + Vector 44 Occ=0.000000D+00 E= 6.600639D-03 + MO Center= 4.2D-03, -7.1D-01, 1.2D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.282275 1 Li s 73 -16.361766 5 Li s - 131 -16.217648 7 Li s 102 4.143167 6 Li s - 98 -3.938379 6 Li s 10 3.472677 1 Li s - 76 -3.279684 5 Li pz 132 -3.241572 7 Li px - 16 3.007565 1 Li py 134 2.649633 7 Li pz + 14 30.735081 1 Li s 73 -17.216430 5 Li s + 131 -17.132761 7 Li s 98 -5.196568 6 Li s + 10 5.021511 1 Li s 102 4.754095 6 Li s + 16 3.575655 1 Li py 76 -3.399891 5 Li pz + 132 -3.367026 7 Li px 134 2.707898 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.211590D-02 - MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.223204D-02 + MO Center= -9.3D-01, -1.1D+00, -9.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.711164 5 Li s 131 -4.664026 7 Li s - 33 -3.346269 2 H s 53 3.317320 4 H s - 13 1.696766 1 Li pz 11 -1.678883 1 Li px - 105 1.552668 6 Li pz 103 -1.491637 6 Li px - 75 -1.176240 5 Li py 133 1.174023 7 Li py + 69 1.414248 5 Li s 127 -1.354951 7 Li s + 11 -1.228390 1 Li px 13 1.201479 1 Li pz + 72 1.165885 5 Li pz 128 -1.129385 7 Li px + 105 0.911120 6 Li pz 15 0.876053 1 Li px + 103 -0.822710 6 Li px 17 -0.815956 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.345937D-02 - MO Center= -1.9D-01, -8.8D-01, -2.4D-01, r^2= 2.7D+01 + Vector 46 Occ=0.000000D+00 E= 1.447898D-02 + MO Center= -2.5D-01, -1.5D+00, -4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.644055 5 Li s 131 -7.426975 7 Li s - 33 -5.100965 2 H s 53 5.107597 4 H s - 69 -2.699489 5 Li s 127 2.574223 7 Li s - 76 1.513090 5 Li pz 15 -1.455257 1 Li px - 132 -1.436628 7 Li px 17 1.388436 1 Li pz + 73 10.864301 5 Li s 131 -9.235456 7 Li s + 33 -6.104875 2 H s 53 6.105127 4 H s + 69 -2.580763 5 Li s 76 2.098975 5 Li pz + 15 -1.899651 1 Li px 13 1.710197 1 Li pz + 127 1.671137 7 Li s 103 -1.622019 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.497525D-02 - MO Center= 1.6D-01, 4.8D-01, 1.8D-01, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.472888D-02 + MO Center= 9.0D-02, 5.4D-01, 2.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.720741 1 Li s 14 -8.418731 1 Li s - 131 6.352441 7 Li s 73 6.177549 5 Li s - 98 -3.467911 6 Li s 127 -3.355971 7 Li s - 69 -3.262544 5 Li s 102 -3.261276 6 Li s - 11 2.550408 1 Li px 13 2.497352 1 Li pz + 14 11.747146 1 Li s 10 -8.936136 1 Li s + 131 -7.523142 7 Li s 73 -4.984375 5 Li s + 98 3.703644 6 Li s 127 3.627879 7 Li s + 69 3.048162 5 Li s 11 -2.589798 1 Li px + 13 -2.198497 1 Li pz 132 -2.012708 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.156573D-02 - MO Center= -8.2D-01, -5.0D-01, -8.2D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.162314D-02 + MO Center= -1.0D+00, -5.3D-01, -1.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.343606 1 Li s 131 -6.312351 7 Li s - 73 -6.229396 5 Li s 98 -4.389208 6 Li s - 102 4.246068 6 Li s 16 2.350381 1 Li py - 69 -2.170759 5 Li s 15 2.158790 1 Li px - 17 2.160271 1 Li pz 127 -2.162803 7 Li s + 14 13.470406 1 Li s 131 -6.385206 7 Li s + 73 -6.271433 5 Li s 98 -3.668124 6 Li s + 16 2.630771 1 Li py 15 2.560861 1 Li px + 17 2.568596 1 Li pz 69 -2.423732 5 Li s + 127 -2.409111 7 Li s 33 1.818724 2 H s - Vector 49 Occ=0.000000D+00 E= 2.714262D-02 - MO Center= 2.4D-01, -1.0D+00, 2.5D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.771514D-02 + MO Center= 2.9D-01, -9.1D-01, 3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.573415 6 Li s 98 -13.153035 6 Li s - 14 -11.548061 1 Li s 131 -5.596363 7 Li s - 73 -5.426791 5 Li s 10 5.140315 1 Li s - 103 -3.705307 6 Li px 105 -3.609585 6 Li pz - 99 2.783697 6 Li px 33 2.744450 2 H s + 102 23.381805 6 Li s 14 -15.187567 1 Li s + 98 -12.924726 6 Li s 10 4.867711 1 Li s + 131 -4.279626 7 Li s 73 -4.041168 5 Li s + 103 -3.854340 6 Li px 105 -3.727120 6 Li pz + 15 -2.875608 1 Li px 17 -2.797631 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.879635D-02 - MO Center= 2.9D-01, -7.9D-01, 2.9D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.787581D-02 + MO Center= 1.7D-01, -7.1D-01, 1.6D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.322931 5 Li s 131 -7.233383 7 Li s - 105 2.724297 6 Li pz 103 -2.660472 6 Li px - 69 -2.538300 5 Li s 127 2.527155 7 Li s - 101 -2.051787 6 Li pz 99 1.986986 6 Li px - 76 1.860724 5 Li pz 132 -1.860566 7 Li px + 73 6.483666 5 Li s 131 -6.354517 7 Li s + 105 2.608576 6 Li pz 103 -2.502526 6 Li px + 69 -2.331345 5 Li s 127 2.289338 7 Li s + 101 -2.004110 6 Li pz 99 1.897272 6 Li px + 76 1.766689 5 Li pz 132 -1.756022 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.667483D-02 - MO Center= -4.6D-01, -4.0D-01, -3.9D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.556944D-02 + MO Center= -4.3D-01, -4.2D-01, -4.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.336756 1 Li s 10 -5.012343 1 Li s - 131 -4.979639 7 Li s 33 4.259440 2 H s - 53 4.134318 4 H s 73 -3.766280 5 Li s - 98 2.389315 6 Li s 69 -2.032141 5 Li s - 100 1.902802 6 Li py 127 -1.837431 7 Li s + 14 6.216331 1 Li s 10 -4.466105 1 Li s + 131 -4.279891 7 Li s 33 4.053100 2 H s + 53 4.013554 4 H s 73 -3.786495 5 Li s + 98 2.333160 6 Li s 69 -2.004142 5 Li s + 102 1.917717 6 Li s 127 -1.922216 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.736496D-02 - MO Center= -6.3D-01, -5.9D-02, -6.7D-01, r^2= 4.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.680636D-02 + MO Center= -6.6D-01, -8.3D-02, -6.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.252169 5 Li s 131 -26.023093 7 Li s - 17 7.481088 1 Li pz 15 -7.368759 1 Li px - 127 4.036879 7 Li s 74 -3.988170 5 Li px - 134 3.993642 7 Li pz 69 -3.963272 5 Li s - 75 -3.344652 5 Li py 76 3.302740 5 Li pz + 73 26.482858 5 Li s 131 -26.413855 7 Li s + 17 7.768263 1 Li pz 15 -7.655408 1 Li px + 127 4.176280 7 Li s 69 -4.136097 5 Li s + 134 3.884670 7 Li pz 74 -3.839248 5 Li px + 76 3.495330 5 Li pz 132 -3.457018 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.025205D-02 - MO Center= -5.0D-01, -2.0D+00, -5.0D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 4.040930D-02 + MO Center= -3.5D-01, -1.9D+00, -3.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.258351 1 Li s 73 -13.416749 5 Li s - 131 -13.480446 7 Li s 102 -13.359147 6 Li s - 10 -5.788921 1 Li s 15 4.032760 1 Li px - 17 3.999933 1 Li pz 16 3.049714 1 Li py - 33 2.614504 2 H s 53 2.602154 4 H s + 14 40.836629 1 Li s 102 -14.074662 6 Li s + 73 -12.896900 5 Li s 131 -12.950639 7 Li s + 10 -4.621018 1 Li s 15 3.703727 1 Li px + 17 3.672751 1 Li pz 16 3.117781 1 Li py + 33 3.041250 2 H s 98 -3.037110 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.932923D-02 - MO Center= -4.4D-01, -9.8D-01, -4.4D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.912830D-02 + MO Center= -6.0D-01, -1.1D+00, -6.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.911142 1 Li s 10 -11.171318 1 Li s - 73 -9.076408 5 Li s 131 -9.079529 7 Li s - 69 4.773609 5 Li s 127 4.780048 7 Li s - 33 -3.189362 2 H s 53 -3.190318 4 H s - 16 2.770350 1 Li py 98 2.278133 6 Li s + 14 24.923775 1 Li s 10 -11.957457 1 Li s + 73 -10.985118 5 Li s 131 -10.993635 7 Li s + 69 4.820807 5 Li s 127 4.831182 7 Li s + 16 3.246362 1 Li py 33 -2.904246 2 H s + 53 -2.915032 4 H s 134 2.238104 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.369200D-02 - MO Center= -7.8D-01, -6.4D-01, -7.7D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.395475D-02 + MO Center= -7.6D-01, -6.6D-01, -7.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.274855 1 Li s 102 -9.224804 6 Li s - 98 4.033207 6 Li s 10 3.319846 1 Li s - 127 -3.199222 7 Li s 69 -3.076509 5 Li s - 12 2.997815 1 Li py 15 2.418423 1 Li px - 17 2.299772 1 Li pz 53 -2.162190 4 H s + 14 12.499448 1 Li s 102 -9.612966 6 Li s + 98 3.984356 6 Li s 10 3.751863 1 Li s + 127 -3.225040 7 Li s 12 3.128813 1 Li py + 69 -3.082805 5 Li s 15 2.468950 1 Li px + 17 2.337895 1 Li pz 53 -2.286223 4 H s - Vector 56 Occ=0.000000D+00 E= 5.807158D-02 - MO Center= 2.6D-01, -5.5D-01, 2.4D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 5.863246D-02 + MO Center= 2.8D-01, -4.8D-01, 2.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.633391 7 Li s 73 10.579073 5 Li s - 33 -4.730153 2 H s 53 4.635195 4 H s - 69 -3.662290 5 Li s 127 3.576442 7 Li s - 17 2.235052 1 Li pz 76 2.210179 5 Li pz - 132 -2.193847 7 Li px 15 -2.139860 1 Li px + 131 -11.405506 7 Li s 73 11.282834 5 Li s + 33 -4.682466 2 H s 53 4.574988 4 H s + 69 -4.040151 5 Li s 127 3.946080 7 Li s + 17 2.744237 1 Li pz 15 -2.616138 1 Li px + 76 2.254367 5 Li pz 132 -2.247418 7 Li px - Vector 57 Occ=0.000000D+00 E= 6.854476D-02 - MO Center= -6.1D-01, -1.0D+00, -6.2D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 6.953418D-02 + MO Center= -6.3D-01, -1.1D+00, -6.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.165228 2 H s 53 8.160847 4 H s - 14 -5.769202 1 Li s 127 -3.131556 7 Li s - 69 -3.113447 5 Li s 98 -3.001688 6 Li s - 73 2.696597 5 Li s 131 2.677020 7 Li s - 10 -1.865804 1 Li s 11 -1.814274 1 Li px + 33 7.983813 2 H s 53 7.995349 4 H s + 14 -5.671301 1 Li s 127 -3.026969 7 Li s + 69 -2.997596 5 Li s 98 -2.938074 6 Li s + 73 2.689662 5 Li s 131 2.694601 7 Li s + 10 -2.009202 1 Li s 11 -1.921307 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.144904D-02 - MO Center= -8.6D-01, -9.0D-01, -8.6D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.326005D-02 + MO Center= -8.6D-01, -9.6D-01, -8.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.373744 5 Li s 131 5.303090 7 Li s - 69 4.969116 5 Li s 127 -4.936557 7 Li s - 13 3.374262 1 Li pz 11 -3.313579 1 Li px - 17 -2.906025 1 Li pz 15 2.837269 1 Li px - 130 1.886168 7 Li pz 70 -1.876230 5 Li px + 73 5.326957 5 Li s 131 -5.227997 7 Li s + 69 -4.801769 5 Li s 127 4.761728 7 Li s + 13 -3.515677 1 Li pz 11 3.459159 1 Li px + 17 2.975067 1 Li pz 15 -2.881773 1 Li px + 130 -1.836822 7 Li pz 70 1.825866 5 Li px - Vector 59 Occ=0.000000D+00 E= 7.472141D-02 - MO Center= 3.0D-01, 2.3D+00, 3.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.508004D-02 + MO Center= 3.3D-01, 2.4D+00, 3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.023809 6 Li s 14 -19.959815 1 Li s - 43 5.039174 3 H s 150 -5.038281 8 H s - 103 -3.777984 6 Li px 105 -3.732992 6 Li pz - 15 -2.756474 1 Li px 17 -2.726900 1 Li pz - 149 2.497493 8 H s 42 -2.479483 3 H s + 102 23.898012 6 Li s 14 -19.150571 1 Li s + 43 5.188731 3 H s 150 -5.199988 8 H s + 103 -3.764645 6 Li px 105 -3.723680 6 Li pz + 15 -2.644175 1 Li px 17 -2.591643 1 Li pz + 42 -2.535288 3 H s 149 2.545646 8 H s - Vector 60 Occ=0.000000D+00 E= 9.294295D-02 - MO Center= 3.2D-01, -8.1D-01, 3.1D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.315459D-02 + MO Center= 3.2D-01, -7.8D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.368979 1 Li s 98 -7.127006 6 Li s - 10 5.550712 1 Li s 73 -4.509183 5 Li s - 131 -4.502953 7 Li s 33 3.034017 2 H s - 53 3.024286 4 H s 69 -2.962767 5 Li s - 127 -2.957098 7 Li s 99 2.266345 6 Li px + 14 12.096677 1 Li s 98 -7.465441 6 Li s + 10 6.036239 1 Li s 73 -5.006066 5 Li s + 131 -4.988477 7 Li s 69 -2.989473 5 Li s + 127 -2.997537 7 Li s 33 2.901023 2 H s + 53 2.878806 4 H s 99 2.332016 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.153897D-01 - MO Center= -2.6D-01, -6.5D-01, -2.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.173323D-01 + MO Center= -4.1D-01, -3.1D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.498407 1 Li s 102 -3.386830 6 Li s - 33 1.278153 2 H s 53 1.270155 4 H s - 94 -0.728490 6 Li s 69 -0.711829 5 Li s - 127 -0.711738 7 Li s 15 0.702404 1 Li px - 17 0.692509 1 Li pz 143 -0.676202 7 Li dxz + 53 1.014662 4 H s 32 1.000182 2 H s + 73 -0.984353 5 Li s 131 0.969572 7 Li s + 52 -0.955892 4 H s 33 -0.820674 2 H s + 13 0.615492 1 Li pz 11 -0.595262 1 Li px + 83 -0.553983 5 Li dxx 146 0.495642 7 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.174974D-01 - MO Center= -4.5D-01, -3.2D-01, -4.5D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.176473D-01 + MO Center= -3.8D-01, -6.8D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.077741 4 H s 33 -1.048723 2 H s - 52 -1.025787 4 H s 32 1.020429 2 H s - 73 -0.929904 5 Li s 131 0.933703 7 Li s - 13 0.632942 1 Li pz 11 -0.613667 1 Li px - 83 -0.525130 5 Li dxx 146 0.516472 7 Li dzz + 14 4.091182 1 Li s 102 -3.337244 6 Li s + 33 1.312441 2 H s 53 1.211233 4 H s + 69 -0.890049 5 Li s 127 -0.851621 7 Li s + 17 0.775141 1 Li pz 15 0.735807 1 Li px + 94 -0.724749 6 Li s 143 -0.660674 7 Li dxz - Vector 63 Occ=0.000000D+00 E= 1.351023D-01 - MO Center= 2.5D-02, -8.5D-01, 2.0D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.328425D-01 + MO Center= 2.1D-02, -8.5D-01, 7.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.301986 2 H s 53 -4.293933 4 H s - 73 -1.054062 5 Li s 131 1.050374 7 Li s - 13 -0.859695 1 Li pz 11 0.844996 1 Li px - 116 0.608857 6 Li dyz 113 -0.599243 6 Li dxy - 69 0.591478 5 Li s 97 -0.588930 6 Li pz + 33 4.340950 2 H s 53 -4.321411 4 H s + 73 -1.039754 5 Li s 131 1.044148 7 Li s + 13 -0.954827 1 Li pz 11 0.944772 1 Li px + 32 -0.724927 2 H s 52 0.723999 4 H s + 116 0.614822 6 Li dyz 113 -0.606053 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.368542D-01 - MO Center= -5.2D-01, -7.2D-01, -5.2D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.389892D-01 + MO Center= -5.4D-01, -7.5D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.743797 1 Li s 98 -3.337794 6 Li s - 127 -2.104572 7 Li s 33 2.093735 2 H s - 69 -2.101468 5 Li s 53 2.064291 4 H s - 102 1.641390 6 Li s 14 -1.619579 1 Li s - 6 -1.084747 1 Li s 99 1.055598 6 Li px + 10 4.754506 1 Li s 98 -3.263543 6 Li s + 69 -2.042683 5 Li s 127 -2.047795 7 Li s + 33 1.925135 2 H s 53 1.916994 4 H s + 14 -1.679079 1 Li s 102 1.319233 6 Li s + 6 -1.082032 1 Li s 99 1.056689 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.682370D-01 - MO Center= -3.9D-01, -3.9D-01, -4.6D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.673661D-01 + MO Center= -4.5D-01, -3.9D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.749061 4 H s 33 2.599904 2 H s - 131 2.356731 7 Li s 73 -2.247950 5 Li s - 17 -0.918702 1 Li pz 15 0.910950 1 Li px - 65 0.758164 5 Li s 86 0.709893 5 Li dyy - 123 -0.711111 7 Li s 143 -0.693407 7 Li dxz + 53 -2.534949 4 H s 131 2.431351 7 Li s + 33 2.402704 2 H s 73 -2.335697 5 Li s + 17 -1.010976 1 Li pz 15 0.997885 1 Li px + 143 -0.731269 7 Li dxz 85 0.716994 5 Li dxz + 65 0.701253 5 Li s 86 0.673814 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.693054D-01 - MO Center= -2.3D-01, -6.6D-01, -1.7D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.691992D-01 + MO Center= -2.9D-01, -6.2D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.528973 1 Li s 102 2.692935 6 Li s - 33 2.213874 2 H s 98 -2.187620 6 Li s - 53 2.002573 4 H s 69 -1.883583 5 Li s - 127 -1.884387 7 Li s 73 -1.795765 5 Li s - 131 -1.609277 7 Li s 12 1.349014 1 Li py + 10 5.063679 1 Li s 98 -2.628316 6 Li s + 102 2.469561 6 Li s 33 2.133059 2 H s + 53 1.968095 4 H s 69 -1.953394 5 Li s + 127 -1.954930 7 Li s 73 -1.865711 5 Li s + 131 -1.691377 7 Li s 12 1.454622 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.757307D-01 - MO Center= -4.9D-03, -5.9D-01, 3.2D-03, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.746946D-01 + MO Center= -7.7D-03, -6.1D-01, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.400045 7 Li s 73 1.387315 5 Li s - 84 -0.755290 5 Li dxy 145 0.756071 7 Li dyz - 116 -0.750218 6 Li dyz 113 0.736443 6 Li dxy - 143 0.673315 7 Li dxz 85 -0.668450 5 Li dxz - 17 0.659672 1 Li pz 15 -0.654221 1 Li px + 131 -1.477752 7 Li s 73 1.446690 5 Li s + 116 -0.776349 6 Li dyz 113 0.759415 6 Li dxy + 145 0.752644 7 Li dyz 84 -0.743995 5 Li dxy + 17 0.729186 1 Li pz 15 -0.724606 1 Li px + 142 0.616039 7 Li dxy 87 -0.609394 5 Li dyz - Vector 68 Occ=0.000000D+00 E= 2.081524D-01 - MO Center= -2.3D-01, -8.2D-01, -2.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.071531D-01 + MO Center= -8.7D-02, -9.7D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.020590 1 Li s 69 -1.553389 5 Li s - 127 -1.532384 7 Li s 98 -1.426057 6 Li s - 102 1.355347 6 Li s 33 1.339951 2 H s - 53 1.313436 4 H s 73 -1.292068 5 Li s - 131 -1.282148 7 Li s 14 1.217488 1 Li s + 10 4.347129 1 Li s 98 -2.044937 6 Li s + 102 1.949249 6 Li s 33 1.902537 2 H s + 53 1.895292 4 H s 69 -1.877507 5 Li s + 127 -1.854666 7 Li s 73 -1.749040 5 Li s + 131 -1.749071 7 Li s 14 1.650881 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.122874D-01 - MO Center= 7.0D-02, -1.1D+00, 8.2D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.121061D-01 + MO Center= -1.8D-02, -9.6D-01, -2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.520456 1 Li s 53 3.367846 4 H s - 33 3.346384 2 H s 127 -2.105861 7 Li s - 69 -2.085733 5 Li s 98 -1.763026 6 Li s - 73 -1.599797 5 Li s 131 -1.602091 7 Li s - 114 1.450638 6 Li dxz 94 -1.338963 6 Li s + 14 4.054312 1 Li s 33 2.891610 2 H s + 53 2.874881 4 H s 69 -1.847446 5 Li s + 127 -1.851622 7 Li s 73 -1.334847 5 Li s + 131 -1.325723 7 Li s 98 -1.313974 6 Li s + 114 1.312253 6 Li dxz 94 -1.177046 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.130701D-01 - MO Center= -4.4D-01, -8.7D-01, -4.7D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.146730D-01 + MO Center= -5.1D-01, -9.0D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.991967 2 H s 53 -1.974337 4 H s - 84 -1.030338 5 Li dxy 145 1.031897 7 Li dyz - 69 -1.020352 5 Li s 127 0.997651 7 Li s - 73 -0.839104 5 Li s 131 0.837459 7 Li s - 17 -0.827281 1 Li pz 9 -0.818961 1 Li pz + 53 -2.022554 4 H s 33 1.949934 2 H s + 69 -1.087633 5 Li s 127 1.092383 7 Li s + 145 1.060439 7 Li dyz 84 -1.053566 5 Li dxy + 131 1.003001 7 Li s 73 -0.952509 5 Li s + 17 -0.923688 1 Li pz 15 0.904294 1 Li px - Vector 71 Occ=0.000000D+00 E= 2.236119D-01 - MO Center= 2.9D-01, -1.1D+00, 2.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.227606D-01 + MO Center= 2.3D-01, -1.1D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.133016 6 Li s 102 -3.250101 6 Li s - 73 2.416165 5 Li s 131 2.423554 7 Li s - 127 -1.805796 7 Li s 33 -1.791861 2 H s - 53 -1.793736 4 H s 69 -1.797073 5 Li s - 14 -1.725720 1 Li s 10 1.518550 1 Li s + 98 5.026373 6 Li s 102 -2.712349 6 Li s + 73 2.086985 5 Li s 131 2.091864 7 Li s + 127 -1.885411 7 Li s 69 -1.871155 5 Li s + 10 1.607937 1 Li s 14 -1.593522 1 Li s + 33 -1.599496 2 H s 53 -1.591661 4 H s - Vector 72 Occ=0.000000D+00 E= 2.385650D-01 - MO Center= -7.5D-01, -1.4D+00, -7.5D-01, r^2= 1.0D+01 + Vector 72 Occ=0.000000D+00 E= 2.409191D-01 + MO Center= -6.1D-01, -1.4D+00, -6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.062452 2 H s 53 -2.042593 4 H s - 32 1.896321 2 H s 52 -1.892914 4 H s - 24 1.317108 1 Li dxx 29 -1.311975 1 Li dzz - 73 -1.307220 5 Li s 131 1.303739 7 Li s - 127 -0.929890 7 Li s 69 0.914865 5 Li s + 33 2.050044 2 H s 32 2.038196 2 H s + 52 -2.030483 4 H s 53 -2.021070 4 H s + 73 -1.528995 5 Li s 131 1.531377 7 Li s + 24 1.333750 1 Li dxx 29 -1.327809 1 Li dzz + 127 -1.180649 7 Li s 69 1.167739 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.480109D-01 - MO Center= -3.1D-02, -1.0D+00, -3.6D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.491288D-01 + MO Center= -7.0D-02, -1.1D+00, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.563086 1 Li s 98 -4.646258 6 Li s - 33 3.834601 2 H s 53 3.812707 4 H s - 102 -1.890877 6 Li s 10 -1.838422 1 Li s - 6 -1.707559 1 Li s 131 -1.689079 7 Li s - 73 -1.677973 5 Li s 32 1.249727 2 H s + 14 5.454490 1 Li s 98 -4.635747 6 Li s + 33 3.591042 2 H s 53 3.576985 4 H s + 102 -2.247166 6 Li s 6 -1.794076 1 Li s + 131 -1.494620 7 Li s 73 -1.469651 5 Li s + 10 -1.351983 1 Li s 99 1.224079 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.582434D-01 - MO Center= 1.1D-01, -7.3D-01, 1.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.565497D-01 + MO Center= -6.8D-02, -7.0D-01, -6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.227337 7 Li s 69 2.214359 5 Li s - 33 1.843375 2 H s 53 -1.825648 4 H s - 73 -1.153018 5 Li s 131 1.147880 7 Li s - 87 -1.045424 5 Li dyz 142 1.045333 7 Li dxy - 116 1.025026 6 Li dyz 113 -1.018520 6 Li dxy + 127 -1.963638 7 Li s 69 1.946373 5 Li s + 53 -1.687487 4 H s 33 1.676826 2 H s + 73 -0.968544 5 Li s 131 0.971744 7 Li s + 113 -0.953007 6 Li dxy 116 0.954962 6 Li dyz + 128 -0.907246 7 Li px 72 0.895655 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.830936D-01 - MO Center= -6.1D-01, -6.2D-01, -6.1D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.844784D-01 + MO Center= -5.5D-01, -5.8D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.797905 1 Li s 102 -3.628351 6 Li s - 73 -3.500353 5 Li s 131 -3.510542 7 Li s - 10 1.284213 1 Li s 32 1.232993 2 H s - 52 1.233265 4 H s 15 1.114050 1 Li px - 17 1.103889 1 Li pz 27 1.082362 1 Li dyy + 14 10.954754 1 Li s 102 -4.707316 6 Li s + 73 -3.077654 5 Li s 131 -3.090368 7 Li s + 10 2.695091 1 Li s 33 -1.495601 2 H s + 53 -1.496276 4 H s 12 1.272789 1 Li py + 25 1.141393 1 Li dxy 28 1.137019 1 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.843081D-01 - MO Center= -5.0D-02, -1.1D+00, -6.9D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.859773D-01 + MO Center= -2.9D-02, -1.1D+00, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.267605 1 Li s 33 -3.716591 2 H s - 53 -3.721987 4 H s 32 -3.346626 2 H s - 52 -3.357384 4 H s 14 -2.491235 1 Li s - 102 -2.324601 6 Li s 131 2.130262 7 Li s - 73 2.112139 5 Li s 94 2.052331 6 Li s + 10 5.715748 1 Li s 14 -5.091070 1 Li s + 32 -3.613019 2 H s 33 -3.616308 2 H s + 52 -3.628213 4 H s 53 -3.631052 4 H s + 131 3.101175 7 Li s 73 3.063060 5 Li s + 94 2.431714 6 Li s 102 -1.717320 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.145942D-01 - MO Center= 2.5D-01, -9.8D-01, 2.5D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.126687D-01 + MO Center= 2.8D-01, -1.0D+00, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.805343 6 Li s 14 8.455659 1 Li s - 10 -5.059068 1 Li s 94 4.979200 6 Li s - 98 4.131054 6 Li s 95 -3.630222 6 Li px - 97 -3.497173 6 Li pz 7 -3.034786 1 Li px - 6 -3.003583 1 Li s 9 -2.976801 1 Li pz + 102 -9.286214 6 Li s 14 9.192812 1 Li s + 10 -5.500464 1 Li s 94 5.038647 6 Li s + 98 4.344659 6 Li s 95 -3.805276 6 Li px + 97 -3.685371 6 Li pz 6 -3.338519 1 Li s + 7 -3.333781 1 Li px 9 -3.283527 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.203405D-01 - MO Center= 9.3D-02, -9.2D-01, 5.1D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.209788D-01 + MO Center= 6.7D-02, -9.3D-01, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -5.548475 4 H s 32 5.508234 2 H s - 73 -5.033768 5 Li s 131 4.961225 7 Li s - 33 4.058548 2 H s 53 -4.063433 4 H s - 97 -3.024859 6 Li pz 95 2.938339 6 Li px - 65 2.588426 5 Li s 123 -2.505868 7 Li s + 32 5.352324 2 H s 52 -5.367177 4 H s + 73 -5.373314 5 Li s 131 5.332823 7 Li s + 33 3.967123 2 H s 53 -3.966120 4 H s + 97 -2.968427 6 Li pz 95 2.904225 6 Li px + 65 2.583004 5 Li s 123 -2.521206 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.276869D-01 - MO Center= -1.1D-01, 1.5D+00, -8.4D-02, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.295968D-01 + MO Center= -6.9D-02, 1.5D+00, -5.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.758832 1 Li s 131 -3.473178 7 Li s - 73 -3.407425 5 Li s 123 2.122386 7 Li s - 65 2.096549 5 Li s 127 1.764417 7 Li s - 69 1.732411 5 Li s 102 1.581709 6 Li s - 10 -1.471440 1 Li s 42 -1.463793 3 H s + 14 6.163771 1 Li s 73 -3.616483 5 Li s + 131 -3.627020 7 Li s 65 2.157752 5 Li s + 123 2.156694 7 Li s 127 1.662799 7 Li s + 69 1.653984 5 Li s 10 -1.561341 1 Li s + 42 -1.505013 3 H s 6 -1.439926 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.448646D-01 - MO Center= 1.8D-01, -4.1D-01, 1.9D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.439451D-01 + MO Center= 1.7D-01, -3.8D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.072069 6 Li s 14 -6.428050 1 Li s - 26 2.830327 1 Li dxz 94 -2.824029 6 Li s - 98 -2.685804 6 Li s 95 2.042848 6 Li px - 97 2.030236 6 Li pz 7 1.757924 1 Li px - 9 1.736105 1 Li pz 69 1.549309 5 Li s + 102 8.687337 6 Li s 14 -5.724789 1 Li s + 26 2.892332 1 Li dxz 94 -2.704653 6 Li s + 98 -2.386332 6 Li s 95 1.982904 6 Li px + 97 1.978188 6 Li pz 69 1.784958 5 Li s + 127 1.785391 7 Li s 123 1.764001 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.597321D-01 - MO Center= -6.2D-01, -3.1D-01, -7.2D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.587850D-01 + MO Center= -4.5D-01, -1.5D-02, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.406758 5 Li s 131 -8.394331 7 Li s - 65 -2.877008 5 Li s 123 2.749123 7 Li s - 69 -2.548472 5 Li s 127 2.494025 7 Li s - 17 2.404268 1 Li pz 9 -2.330460 1 Li pz - 15 -2.329288 1 Li px 7 2.244118 1 Li px + 73 9.441994 5 Li s 131 -9.480902 7 Li s + 65 -2.991003 5 Li s 123 2.925576 7 Li s + 9 -2.790126 1 Li pz 7 2.711376 1 Li px + 17 2.579046 1 Li pz 15 -2.514140 1 Li px + 66 2.135916 5 Li px 126 -2.140372 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.617811D-01 - MO Center= -5.6D-01, 2.4D-01, -4.4D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.610538D-01 + MO Center= -5.8D-01, 2.4D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.990047 1 Li s 102 -5.136994 6 Li s - 123 -2.533624 7 Li s 65 -2.375817 5 Li s - 6 -1.917324 1 Li s 98 1.867732 6 Li s - 144 1.327456 7 Li dyy 86 1.260962 5 Li dyy - 141 1.123699 7 Li dxx 88 1.068585 5 Li dzz + 14 6.195200 1 Li s 102 -4.471853 6 Li s + 123 -2.403737 7 Li s 65 -2.291433 5 Li s + 6 -2.060671 1 Li s 98 1.639077 6 Li s + 144 1.258646 7 Li dyy 86 1.213830 5 Li dyy + 10 -1.185588 1 Li s 141 1.062978 7 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.677825D-01 - MO Center= -4.5D-01, -4.1D-01, -4.4D-01, r^2= 1.5D+01 + Vector 83 Occ=0.000000D+00 E= 3.683674D-01 + MO Center= -6.8D-01, -7.4D-01, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.462471 5 Li s 131 -5.471302 7 Li s - 123 1.173886 7 Li s 65 -1.155376 5 Li s - 76 1.037005 5 Li pz 132 -1.034036 7 Li px - 17 0.973218 1 Li pz 52 -0.977658 4 H s - 15 -0.957499 1 Li px 32 0.961267 2 H s + 73 2.478295 5 Li s 131 -2.461486 7 Li s + 13 1.099324 1 Li pz 11 -1.089556 1 Li px + 127 -1.081058 7 Li s 69 1.075551 5 Li s + 130 0.876302 7 Li pz 70 -0.863051 5 Li px + 28 0.766577 1 Li dyz 25 -0.755032 1 Li dxy - Vector 84 Occ=0.000000D+00 E= 3.819540D-01 - MO Center= -1.3D-01, -1.0D+00, -1.2D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.822545D-01 + MO Center= -1.6D-01, -7.8D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.704913 1 Li s 102 -3.502154 6 Li s - 94 -2.065061 6 Li s 32 1.875137 2 H s - 52 1.855571 4 H s 98 -1.702515 6 Li s - 73 -1.493771 5 Li s 131 -1.500926 7 Li s - 6 0.991947 1 Li s 124 -0.867204 7 Li px + 14 6.758352 1 Li s 102 -3.637014 6 Li s + 32 1.817866 2 H s 52 1.794128 4 H s + 94 -1.702306 6 Li s 73 -1.449139 5 Li s + 98 -1.452592 6 Li s 131 -1.449347 7 Li s + 124 -0.941464 7 Li px 68 -0.928928 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.880590D-01 - MO Center= 1.3D-01, -6.5D-01, 8.8D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.853106D-01 + MO Center= 1.1D-01, -6.7D-01, 6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.174343 2 H s 53 -1.151480 4 H s - 9 0.835484 1 Li pz 7 -0.824722 1 Li px - 66 -0.796110 5 Li px 126 0.784327 7 Li pz - 28 0.671235 1 Li dyz 25 -0.661390 1 Li dxy - 87 -0.617461 5 Li dyz 142 0.615947 7 Li dxy + 33 0.930438 2 H s 53 -0.893825 4 H s + 9 0.777392 1 Li pz 66 -0.769522 5 Li px + 126 0.756278 7 Li pz 7 -0.746587 1 Li px + 28 0.710197 1 Li dyz 25 -0.697053 1 Li dxy + 87 -0.546912 5 Li dyz 142 0.549505 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.941808D-01 - MO Center= -1.7D-01, -9.0D-01, -1.4D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.948931D-01 + MO Center= -3.6D-01, -1.1D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.758902 6 Li s 94 -1.289039 6 Li s - 26 1.161272 1 Li dxz 98 -1.083738 6 Li s - 14 -0.983178 1 Li s 53 -0.926030 4 H s - 33 -0.899321 2 H s 10 0.778714 1 Li s - 11 0.766157 1 Li px 115 0.759409 6 Li dyy + 14 3.309464 1 Li s 94 -2.246239 6 Li s + 73 -2.024342 5 Li s 131 -2.018996 7 Li s + 53 -1.713883 4 H s 33 -1.704870 2 H s + 115 1.492277 6 Li dyy 112 1.374893 6 Li dxx + 117 1.381293 6 Li dzz 69 1.283770 5 Li s - Vector 87 Occ=0.000000D+00 E= 4.005452D-01 - MO Center= -7.9D-02, -1.5D-01, -1.1D-01, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.992398D-01 + MO Center= -6.1D-02, -1.5D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.853493 5 Li py 125 -0.840112 7 Li py - 73 0.832313 5 Li s 95 0.782162 6 Li px - 97 -0.765578 6 Li pz 131 -0.767748 7 Li s - 63 -0.615728 5 Li py 121 0.609233 7 Li py - 32 0.581328 2 H s 52 -0.582718 4 H s + 73 1.497884 5 Li s 131 -1.483949 7 Li s + 97 -0.961995 6 Li pz 95 0.957116 6 Li px + 65 -0.864936 5 Li s 123 0.865265 7 Li s + 146 -0.720631 7 Li dzz 83 0.714490 5 Li dxx + 69 -0.686337 5 Li s 127 0.667520 7 Li s - Vector 88 Occ=0.000000D+00 E= 4.016388D-01 - MO Center= -2.6D-01, -8.8D-01, -2.4D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.043056D-01 + MO Center= -2.2D-01, -6.0D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.247895 1 Li s 10 -4.369732 1 Li s - 6 -3.592372 1 Li s 131 -2.976548 7 Li s - 73 -2.919784 5 Li s 102 -2.894597 6 Li s - 33 -2.508105 2 H s 53 -2.490278 4 H s - 112 2.334722 6 Li dxx 117 2.306583 6 Li dzz + 14 7.850429 1 Li s 10 -3.896159 1 Li s + 102 -3.417552 6 Li s 6 -3.156055 1 Li s + 33 -2.061277 2 H s 53 -2.065090 4 H s + 131 -2.069695 7 Li s 73 -1.990924 5 Li s + 98 1.967758 6 Li s 7 -1.875105 1 Li px - Vector 89 Occ=0.000000D+00 E= 4.180011D-01 - MO Center= -1.4D-01, -8.0D-02, -1.3D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.176283D-01 + MO Center= -5.9D-01, -5.2D-01, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.347578 1 Li s 73 -3.154367 5 Li s - 131 -3.127906 7 Li s 26 -1.713478 1 Li dxz - 6 -1.574925 1 Li s 98 -1.537471 6 Li s - 7 -1.466570 1 Li px 9 -1.416637 1 Li pz - 10 -1.365446 1 Li s 94 -1.321471 6 Li s + 9 -2.739924 1 Li pz 7 2.697183 1 Li px + 53 2.095060 4 H s 33 -2.084528 2 H s + 126 -1.966830 7 Li pz 66 1.940707 5 Li px + 146 1.932374 7 Li dzz 83 -1.903037 5 Li dxx + 67 1.698283 5 Li py 125 -1.690139 7 Li py - Vector 90 Occ=0.000000D+00 E= 4.200440D-01 - MO Center= -3.8D-01, -4.7D-01, -3.9D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.184565D-01 + MO Center= -8.0D-02, -3.2D-01, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.272807 1 Li pz 7 2.216581 1 Li px - 66 1.932704 5 Li px 126 -1.939662 7 Li pz - 95 -1.876654 6 Li px 97 1.867730 6 Li pz - 33 -1.818337 2 H s 53 1.816723 4 H s - 146 1.778292 7 Li dzz 83 -1.764251 5 Li dxx + 14 8.366205 1 Li s 73 -3.183047 5 Li s + 131 -3.164696 7 Li s 26 -2.162363 1 Li dxz + 10 -2.045072 1 Li s 6 -1.998741 1 Li s + 102 -1.856286 6 Li s 7 -1.842808 1 Li px + 9 -1.796271 1 Li pz 112 1.500037 6 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.225017D-01 - MO Center= 6.3D-01, -1.3D+00, 6.2D-01, r^2= 9.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.219088D-01 + MO Center= 5.8D-01, -1.4D+00, 5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.048707 6 Li s 26 1.862799 1 Li dxz - 73 1.667240 5 Li s 131 1.667499 7 Li s - 95 1.572454 6 Li px 97 1.575654 6 Li pz - 96 1.449373 6 Li py 112 -1.285570 6 Li dxx - 114 -1.286809 6 Li dxz 117 -1.277626 6 Li dzz + 26 2.434279 1 Li dxz 95 1.836374 6 Li px + 97 1.796964 6 Li pz 6 1.770422 1 Li s + 102 -1.617199 6 Li s 73 1.547749 5 Li s + 114 -1.552503 6 Li dxz 131 1.535293 7 Li s + 112 -1.480785 6 Li dxx 14 -1.456139 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.384767D-01 - MO Center= -2.9D-02, -5.2D-02, -4.9D-02, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.375728D-01 + MO Center= 2.4D-02, -2.2D-01, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.034332 1 Li px 9 -3.038292 1 Li pz - 52 -2.529555 4 H s 32 2.478427 2 H s - 123 -2.017995 7 Li s 65 1.997229 5 Li s - 146 1.897189 7 Li dzz 83 -1.851860 5 Li dxx - 127 -1.789237 7 Li s 69 1.764352 5 Li s + 52 -3.029251 4 H s 32 3.010515 2 H s + 9 -2.896568 1 Li pz 7 2.860887 1 Li px + 97 -1.800748 6 Li pz 95 1.782206 6 Li px + 127 -1.729132 7 Li s 65 1.709305 5 Li s + 69 1.714550 5 Li s 123 -1.715575 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.407207D-01 - MO Center= -7.4D-01, -1.0D+00, -7.2D-01, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.421794D-01 + MO Center= -6.5D-01, -1.1D+00, -6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.850857 1 Li s 131 -4.351325 7 Li s - 73 -4.319787 5 Li s 8 -2.055981 1 Li py - 32 -1.794939 2 H s 102 -1.800332 6 Li s - 26 1.699187 1 Li dxz 52 -1.690943 4 H s - 15 1.291290 1 Li px 17 1.295865 1 Li pz + 14 11.443632 1 Li s 73 -4.303811 5 Li s + 131 -4.309730 7 Li s 102 -2.440986 6 Li s + 32 -2.227163 2 H s 52 -2.181287 4 H s + 8 -1.982910 1 Li py 26 1.750404 1 Li dxz + 6 -1.332719 1 Li s 15 1.299752 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.554518D-01 - MO Center= -4.7D-01, -9.4D-01, -4.7D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.563798D-01 + MO Center= -4.7D-01, -1.0D+00, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.380818 4 H s 32 3.316986 2 H s - 112 -2.120195 6 Li dxx 117 -2.123040 6 Li dzz - 95 2.086334 6 Li px 97 2.078010 6 Li pz - 29 1.974510 1 Li dzz 24 1.950262 1 Li dxx - 67 1.645589 5 Li py 125 1.632150 7 Li py + 52 3.364102 4 H s 32 3.293001 2 H s + 95 2.114183 6 Li px 97 2.099040 6 Li pz + 112 -2.103123 6 Li dxx 117 -2.101333 6 Li dzz + 29 1.884539 1 Li dzz 24 1.859454 1 Li dxx + 67 1.577409 5 Li py 125 1.562010 7 Li py - Vector 95 Occ=0.000000D+00 E= 4.674987D-01 - MO Center= -1.9D-01, 1.0D-01, -2.0D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.660703D-01 + MO Center= -2.0D-01, 2.1D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.215386 4 H s 32 3.178256 2 H s - 24 -2.946709 1 Li dxx 29 -2.930491 1 Li dzz - 6 2.913523 1 Li s 7 -2.293416 1 Li px - 9 -2.264897 1 Li pz 102 1.760403 6 Li s - 27 -1.639288 1 Li dyy 114 1.640053 6 Li dxz + 24 -2.958885 1 Li dxx 29 -2.945772 1 Li dzz + 32 2.928542 2 H s 52 2.941735 4 H s + 6 2.852321 1 Li s 7 -2.202371 1 Li px + 9 -2.173170 1 Li pz 27 -1.683684 1 Li dyy + 114 1.601042 6 Li dxz 102 1.473312 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.773978D-01 - MO Center= 1.6D-02, 2.4D-01, 2.9D-02, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.731928D-01 + MO Center= 5.6D-02, 5.7D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.722806 2 H s 52 -4.682842 4 H s - 73 2.839788 5 Li s 131 -2.847384 7 Li s - 53 1.681589 4 H s 33 -1.648123 2 H s - 9 -1.634035 1 Li pz 69 -1.616979 5 Li s - 7 1.608226 1 Li px 127 1.609425 7 Li s + 32 4.329986 2 H s 52 -4.300781 4 H s + 73 3.019001 5 Li s 131 -3.023348 7 Li s + 53 1.815839 4 H s 33 -1.802073 2 H s + 127 1.754424 7 Li s 69 -1.744429 5 Li s + 7 1.369400 1 Li px 9 -1.367232 1 Li pz - Vector 97 Occ=0.000000D+00 E= 4.983882D-01 - MO Center= 2.4D-01, 3.5D-01, 2.4D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.974878D-01 + MO Center= 2.3D-01, 2.4D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.299938 7 Li s 73 2.255655 5 Li s - 32 -1.856425 2 H s 52 1.834655 4 H s - 68 -1.772039 5 Li pz 124 1.754956 7 Li px - 33 1.572351 2 H s 53 -1.518969 4 H s - 7 1.394752 1 Li px 9 -1.351032 1 Li pz + 131 -2.280036 7 Li s 73 2.234604 5 Li s + 32 -1.987581 2 H s 52 1.954882 4 H s + 68 -1.840601 5 Li pz 124 1.824451 7 Li px + 33 1.570255 2 H s 53 -1.516593 4 H s + 7 1.455650 1 Li px 9 -1.431223 1 Li pz - Vector 98 Occ=0.000000D+00 E= 5.079848D-01 - MO Center= 6.7D-02, 1.3D+00, 7.2D-02, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.101487D-01 + MO Center= 6.7D-02, 1.4D+00, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.470806 1 Li s 95 2.264606 6 Li px - 97 2.240692 6 Li pz 102 -2.092914 6 Li s - 10 -1.924467 1 Li s 42 1.894375 3 H s - 112 -1.840530 6 Li dxx 117 -1.832565 6 Li dzz - 149 -1.564983 8 H s 43 -1.422762 3 H s + 14 3.372438 1 Li s 95 2.288500 6 Li px + 97 2.261099 6 Li pz 10 -2.131487 1 Li s + 102 -2.005912 6 Li s 42 1.898479 3 H s + 112 -1.703460 6 Li dxx 117 -1.690626 6 Li dzz + 24 1.578565 1 Li dxx 29 1.565067 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.242469D-01 + MO Center= 1.3D-01, 1.1D+00, 1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.770567 6 Li s 14 -4.872699 1 Li s + 53 3.232201 4 H s 33 3.211099 2 H s + 98 -3.048689 6 Li s 149 2.436487 8 H s + 42 -2.211460 3 H s 43 2.177010 3 H s + 8 2.004053 1 Li py 150 -1.977899 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.639320D-01 + MO Center= -2.9D-02, 2.6D-01, -4.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.018012 1 Li s 102 -6.004283 6 Li s + 98 -3.746177 6 Li s 53 3.141986 4 H s + 33 3.124780 2 H s 10 2.538975 1 Li s + 42 2.448011 3 H s 150 2.431364 8 H s + 43 -2.396028 3 H s 149 -2.340102 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.819338D-01 + MO Center= -6.2D-01, -1.2D+00, -6.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.603877 1 Li pz 7 2.538825 1 Li px + 33 1.955028 2 H s 53 -1.901838 4 H s + 123 1.853363 7 Li s 65 -1.831139 5 Li s + 28 -1.426108 1 Li dyz 25 1.408127 1 Li dxy + 73 -1.382349 5 Li s 131 1.363312 7 Li s + + Vector 102 Occ=0.000000D+00 E= 6.034411D-01 + MO Center= -1.9D-02, -7.1D-01, -2.4D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.657212 6 Li s 102 3.061939 6 Li s + 131 -2.684988 7 Li s 73 -2.665039 5 Li s + 14 2.512903 1 Li s 6 2.493939 1 Li s + 29 -2.062772 1 Li dzz 24 -2.043771 1 Li dxx + 112 -2.047443 6 Li dxx 117 -2.036448 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.403123D-01 + MO Center= 3.3D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.574470 4 H s 32 3.434975 2 H s + 65 1.283073 5 Li s 123 -1.201172 7 Li s + 97 -1.084498 6 Li pz 95 0.960430 6 Li px + 69 -0.873688 5 Li s 33 -0.862589 2 H s + 127 0.850920 7 Li s 53 0.844969 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.461135D-01 + MO Center= 9.7D-02, -9.7D-01, 2.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.977419 6 Li s 32 -2.071018 2 H s + 14 1.842070 1 Li s 52 -1.794704 4 H s + 10 1.596059 1 Li s 98 -1.312807 6 Li s + 95 -1.302244 6 Li px 123 1.255507 7 Li s + 97 -1.207717 6 Li pz 65 1.128326 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.801629D-01 + MO Center= -1.5D-01, -1.4D+00, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.586026 1 Li pz 7 2.553255 1 Li px + 32 2.225979 2 H s 52 -2.189384 4 H s + 29 -1.475554 1 Li dzz 24 1.467835 1 Li dxx + 25 1.046133 1 Li dxy 28 -1.049238 1 Li dyz + 69 0.961964 5 Li s 127 -0.960643 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.079927D-01 + MO Center= 2.3D-01, 1.5D+00, 2.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.872697 1 Li s 102 -1.131021 6 Li s + 52 0.892736 4 H s 32 0.869749 2 H s + 94 0.849951 6 Li s 7 -0.837585 1 Li px + 9 -0.822004 1 Li pz 6 -0.794477 1 Li s + 41 0.628478 3 H s 154 0.529605 8 H px + + Vector 107 Occ=0.000000D+00 E= 8.162516D-01 + MO Center= 1.6D-01, -6.9D-01, 2.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.064799 7 Li s 65 1.019003 5 Li s + 131 0.798019 7 Li s 73 -0.781733 5 Li s + 69 0.750448 5 Li s 127 -0.747772 7 Li s + 117 -0.706796 6 Li dzz 112 0.690014 6 Li dxx + 37 -0.672798 2 H px 59 0.653023 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.251171D-01 + MO Center= 1.2D-01, 3.9D-01, 5.2D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.231561 4 H s 32 2.179308 2 H s + 98 1.625216 6 Li s 65 -1.449718 5 Li s + 123 -1.385680 7 Li s 53 -1.277517 4 H s + 33 -1.254034 2 H s 102 -0.860558 6 Li s + 10 -0.774215 1 Li s 6 -0.692930 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.301999D-01 + MO Center= 3.9D-01, 2.8D+00, 3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.836328 4 H s 49 0.814650 3 H pz + 156 -0.810241 8 H pz 47 -0.799451 3 H px + 154 0.796883 8 H px 32 -0.732060 2 H s + 7 -0.461139 1 Li px 9 0.442920 1 Li pz + 65 -0.274042 5 Li s 87 0.273086 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 8.408686D-01 + MO Center= 3.9D-01, 2.8D+00, 4.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.583733 6 Li s 10 -1.383358 1 Li s + 155 1.158991 8 H py 48 -1.137353 3 H py + 102 -1.065696 6 Li s 94 0.921341 6 Li s + 14 0.757692 1 Li s 95 -0.676290 6 Li px + 97 -0.652420 6 Li pz 43 0.457628 3 H s + + Vector 111 Occ=0.000000D+00 E= 8.872805D-01 + MO Center= 1.4D-01, -7.4D-01, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.216712 6 Li s 33 1.198856 2 H s + 53 1.188500 4 H s 115 -1.118267 6 Li dyy + 32 -0.934187 2 H s 65 -0.928219 5 Li s + 123 -0.912806 7 Li s 52 -0.885714 4 H s + 37 -0.642545 2 H px 59 -0.642294 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.124167D+00 + MO Center= -6.8D-01, -8.3D-02, -5.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.071971 7 Li dyz 78 1.025504 5 Li dxy + 79 0.704914 5 Li dxz 137 -0.705121 7 Li dxz + 65 0.566046 5 Li s 123 -0.562343 7 Li s + 145 0.520481 7 Li dyz 84 -0.494330 5 Li dxy + 33 0.412415 2 H s 53 -0.397113 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.126464D+00 + MO Center= -5.5D-01, -7.7D-02, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.365122 1 Li s 6 -1.596012 1 Li s + 78 -1.300255 5 Li dxy 139 -1.265318 7 Li dyz + 73 -1.064361 5 Li s 131 -1.058902 7 Li s + 10 0.920732 1 Li s 84 0.743562 5 Li dxy + 145 0.728340 7 Li dyz 98 -0.694626 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.136229D+00 + MO Center= -5.6D-01, -8.5D-02, -6.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.849148 7 Li dxz 79 0.843220 5 Li dxz + 77 0.587985 5 Li dxx 140 -0.575341 7 Li dzz + 143 0.432266 7 Li dxz 85 -0.429232 5 Li dxz + 81 -0.403650 5 Li dyz 136 0.397567 7 Li dxy + 80 -0.385461 5 Li dyy 138 0.379795 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.145543D+00 + MO Center= -4.4D-01, -2.6D-01, -3.8D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.741007 1 Li s 10 1.586171 1 Li s + 14 -1.168840 1 Li s 98 -0.901772 6 Li s + 137 -0.886687 7 Li dxz 79 -0.867604 5 Li dxz + 27 -0.560874 1 Li dyy 143 0.538676 7 Li dxz + 85 0.531992 5 Li dxz 7 0.501051 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.156921D+00 + MO Center= -1.1D-01, -7.1D-01, -1.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.131092 1 Li s 10 3.182346 1 Li s + 65 -1.974362 5 Li s 123 -1.948868 7 Li s + 27 -1.725517 1 Li dyy 98 -1.648457 6 Li s + 24 -1.404944 1 Li dxx 29 -1.396506 1 Li dzz + 69 -1.295051 5 Li s 127 -1.285422 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.161407D+00 + MO Center= 4.4D-01, -9.3D-01, 5.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.958863 6 Li s 33 -1.709308 2 H s + 102 -1.659438 6 Li s 53 -1.614331 4 H s + 98 1.174220 6 Li s 115 -1.168822 6 Li dyy + 32 -0.954160 2 H s 52 -0.892927 4 H s + 6 -0.850052 1 Li s 10 0.806771 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.162803D+00 + MO Center= -2.0D-01, -4.3D-01, -2.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.670319 4 H s 33 1.552436 2 H s + 52 -1.030544 4 H s 32 0.971043 2 H s + 9 -0.816393 1 Li pz 7 0.802379 1 Li px + 78 0.669297 5 Li dxy 97 -0.653471 6 Li pz + 139 -0.649973 7 Li dyz 81 0.620043 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.167874D+00 + MO Center= 5.4D-01, -1.2D+00, 4.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.326485 6 Li s 98 1.924784 6 Li s + 65 1.755376 5 Li s 123 1.638444 7 Li s + 115 -1.364041 6 Li dyy 53 -1.016425 4 H s + 112 -1.016113 6 Li dxx 33 -0.998504 2 H s + 117 -1.000860 6 Li dzz 107 0.913560 6 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.174880D+00 + MO Center= -3.2D-01, -4.5D-01, -3.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.224716 7 Li s 65 3.202154 5 Li s + 73 -1.907161 5 Li s 131 1.907548 7 Li s + 69 1.311281 5 Li s 127 -1.309597 7 Li s + 52 -0.970482 4 H s 32 0.938029 2 H s + 144 0.890939 7 Li dyy 86 -0.863283 5 Li dyy + + Vector 121 Occ=0.000000D+00 E= 1.180771D+00 + MO Center= 3.6D-01, -8.3D-01, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.482982 1 Li s 94 -1.476812 6 Li s + 108 1.367831 6 Li dxz 114 -1.316449 6 Li dxz + 14 -1.256077 1 Li s 123 1.087333 7 Li s + 33 -1.000119 2 H s 53 -0.985155 4 H s + 65 0.970278 5 Li s 115 0.666479 6 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.181449D+00 + MO Center= -3.7D-01, -3.7D-01, -4.8D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.708701 6 Li dyz 135 -0.661724 7 Li dxx + 107 -0.639168 6 Li dxy 82 0.607803 5 Li dzz + 138 0.608440 7 Li dyy 116 -0.604800 6 Li dyz + 141 0.563226 7 Li dxx 113 0.559803 6 Li dxy + 80 -0.555399 5 Li dyy 88 -0.516629 5 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.190080D+00 + MO Center= 6.4D-01, -1.2D+00, 6.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.246657 5 Li s 123 -1.225571 7 Li s + 110 1.189637 6 Li dyz 107 -1.177348 6 Li dxy + 32 -1.065151 2 H s 52 1.059666 4 H s + 33 -0.991726 2 H s 53 0.985195 4 H s + 86 -0.693954 5 Li dyy 144 0.684357 7 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.197442D+00 + MO Center= -6.0D-01, -9.3D-01, -6.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.845356 6 Li s 98 -1.523242 6 Li s + 10 -1.339947 1 Li s 112 -1.257958 6 Li dxx + 117 -1.251825 6 Li dzz 33 1.159626 2 H s + 53 1.154501 4 H s 14 0.878448 1 Li s + 115 -0.782669 6 Li dyy 73 -0.703892 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.213603D+00 + MO Center= -5.2D-01, -9.7D-01, -5.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.402532 6 Li s 123 -2.671231 7 Li s + 65 -2.649150 5 Li s 98 1.771413 6 Li s + 6 -1.467312 1 Li s 26 -1.392698 1 Li dxz + 102 -1.383392 6 Li s 115 -1.319780 6 Li dyy + 20 1.056035 1 Li dxz 117 -0.992022 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.252385D+00 + MO Center= -8.4D-01, -1.4D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.989345 1 Li s 19 -1.218966 1 Li dxy + 22 -1.118425 1 Li dyz 94 -1.089761 6 Li s + 32 0.874406 2 H s 25 0.777847 1 Li dxy + 52 0.771407 4 H s 65 -0.744744 5 Li s + 28 0.679523 1 Li dyz 33 -0.606463 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.257785D+00 + MO Center= -8.8D-01, -1.4D+00, -8.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.394366 7 Li s 65 1.367612 5 Li s + 53 -1.241273 4 H s 52 1.210951 4 H s + 33 1.197187 2 H s 32 -1.143859 2 H s + 73 -1.039772 5 Li s 131 1.042822 7 Li s + 28 0.936612 1 Li dyz 9 0.875481 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.284412D+00 + MO Center= -7.9D-01, -1.2D+00, -7.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.400040 6 Li s 6 -1.580432 1 Li s + 20 1.508465 1 Li dxz 10 -1.332542 1 Li s + 112 -1.270323 6 Li dxx 115 -1.263903 6 Li dyy + 117 -1.267905 6 Li dzz 26 -1.145402 1 Li dxz + 123 -1.146669 7 Li s 65 -1.121427 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.323295D+00 + MO Center= 3.1D-01, 2.7D+00, 3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.203280 3 H s 148 -6.206130 8 H s + 47 2.715004 3 H px 49 2.710771 3 H pz + 154 2.708528 8 H px 156 2.704851 8 H pz + 65 -1.880261 5 Li s 123 -1.828543 7 Li s + 102 -1.718717 6 Li s 14 1.544143 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.326752D+00 + MO Center= -9.2D-01, -1.3D+00, -9.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.789187 7 Li s 65 2.755707 5 Li s + 28 1.490513 1 Li dyz 25 -1.470051 1 Li dxy + 9 1.363514 1 Li pz 7 -1.330938 1 Li px + 22 -1.208556 1 Li dyz 19 1.190409 1 Li dxy + 73 -0.980915 5 Li s 131 0.981786 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.378300D+00 + MO Center= 6.0D-02, -6.4D-01, 2.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.595817 5 Li s 148 -1.579882 8 H s + 41 1.558504 3 H s 123 1.560571 7 Li s + 14 1.390546 1 Li s 81 0.903349 5 Li dyz + 98 -0.890919 6 Li s 136 0.886971 7 Li dxy + 102 -0.861230 6 Li s 83 -0.772741 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.434069D+00 + MO Center= 2.1D-01, -1.0D+00, 2.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.097979 5 Li s 123 -5.084755 7 Li s + 83 -1.932436 5 Li dxx 146 1.934285 7 Li dzz + 86 -1.809994 5 Li dyy 144 1.805765 7 Li dyy + 88 -1.709510 5 Li dzz 141 1.704371 7 Li dxx + 82 -1.114472 5 Li dzz 135 1.117033 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.482430D+00 + MO Center= -3.9D-01, -6.4D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.049491 7 Li s 65 11.889549 5 Li s + 6 10.727711 1 Li s 94 9.550840 6 Li s + 141 -4.128512 7 Li dxx 88 -4.078071 5 Li dzz + 144 -4.022737 7 Li dyy 146 -4.022484 7 Li dzz + 83 -3.964203 5 Li dxx 86 -3.971484 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.502300D+00 + MO Center= -5.5D-01, -1.1D-01, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.899453 5 Li s 123 -14.804116 7 Li s + 88 -4.969546 5 Li dzz 141 4.935671 7 Li dxx + 83 -4.855959 5 Li dxx 86 -4.862213 5 Li dyy + 144 4.826733 7 Li dyy 146 4.826793 7 Li dzz + 77 -2.586548 5 Li dxx 61 -2.572566 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.537493D+00 + MO Center= 5.8D-01, -1.1D+00, 5.6D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.415058 6 Li s 65 -8.373725 5 Li s + 123 -8.332349 7 Li s 112 -6.920375 6 Li dxx + 117 -6.906312 6 Li dzz 115 -6.326914 6 Li dyy + 109 -3.556140 6 Li dyy 90 -3.410989 6 Li s + 106 -3.113367 6 Li dxx 111 -3.121862 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.594855D+00 + MO Center= -7.7D-01, -1.3D+00, -7.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.599579 1 Li s 24 -7.384787 1 Li dxx + 29 -7.386741 1 Li dzz 27 -6.828381 1 Li dyy + 65 -6.295078 5 Li s 123 -6.297447 7 Li s + 94 -5.981075 6 Li s 21 -3.645672 1 Li dyy + 2 -3.613641 1 Li s 18 -3.391434 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239248D+00 + MO Center= 4.5D-01, 3.2D+00, 4.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.890923 1 Li s 73 -1.695824 5 Li s + 131 -1.701106 7 Li s 148 1.674174 8 H s + 41 1.237226 3 H s 147 -1.178179 8 H s + 149 -1.131993 8 H s 40 -1.062411 3 H s + 42 -1.067650 3 H s 65 -0.741040 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.352147D+00 + MO Center= 3.8D-01, 3.2D+00, 4.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.118172 6 Li s 41 3.747200 3 H s + 148 -3.551482 8 H s 14 -2.859390 1 Li s + 42 -2.197159 3 H s 149 2.029023 8 H s + 43 1.724038 3 H s 150 -1.616558 8 H s + 40 -1.160411 3 H s 147 1.024724 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.369074D+00 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.966553 4 H s 32 2.931207 2 H s + 51 -1.995414 4 H s 31 -1.972974 2 H s + 53 -1.882280 4 H s 33 -1.868300 2 H s + 98 1.477674 6 Li s 50 1.167528 4 H s + 30 1.154329 2 H s 14 -0.905919 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.391837D+00 + MO Center= 1.7D-01, -1.3D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.159862 2 H s 52 -3.124079 4 H s + 31 -2.013795 2 H s 51 1.990458 4 H s + 33 -1.407535 2 H s 53 1.386292 4 H s + 30 1.173616 2 H s 50 -1.160202 4 H s + 95 0.656736 6 Li px 97 -0.659588 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.216444D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.587339 1 Li s 148 0.577799 8 H s + 41 0.562948 3 H s 44 0.522297 3 H px + 46 0.521432 3 H pz 151 -0.520189 8 H px + 153 -0.519615 8 H pz 47 -0.398502 3 H px + 49 -0.397880 3 H pz 154 0.383112 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.534035D+00 + MO Center= 4.3D-01, 3.2D+00, 4.4D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.600305 8 H px 153 -0.600958 8 H pz + 44 0.584090 3 H px 46 -0.585042 3 H pz + 127 -0.473865 7 Li s 69 0.468587 5 Li s + 73 -0.439622 5 Li s 131 0.441459 7 Li s + 154 -0.296428 8 H px 156 0.296852 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.552436D+00 + MO Center= 4.2D-01, 3.2D+00, 4.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.844835 8 H py 45 0.830923 3 H py + 98 -0.632610 6 Li s 6 -0.501173 1 Li s + 102 0.496869 6 Li s 155 -0.427235 8 H py + 48 -0.419511 3 H py 73 -0.400232 5 Li s + 131 -0.395522 7 Li s 14 0.362192 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.733224D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.994917 2 H s 52 -0.998526 4 H s + 35 -0.815775 2 H py 55 0.818334 4 H py + 38 0.546568 2 H py 58 -0.548369 4 H py + 97 -0.340317 6 Li pz 56 0.333284 4 H pz + 95 0.332890 6 Li px 34 -0.324123 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.751481D+00 + MO Center= 1.6D-01, -1.3D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.834946 2 H s 52 0.829451 4 H s + 35 -0.824626 2 H py 55 -0.817785 4 H py + 94 -0.690754 6 Li s 38 0.561384 2 H py + 58 0.556781 4 H py 95 0.449699 6 Li px + 97 0.438944 6 Li pz 65 -0.411069 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819163D+00 + MO Center= 6.1D-02, -1.1D+00, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.494962 1 Li s 14 -1.011121 1 Li s + 36 -0.867615 2 H pz 54 -0.806353 4 H px + 32 -0.690809 2 H s 65 0.674461 5 Li s + 39 0.652708 2 H pz 123 0.654335 7 Li s + 52 -0.625777 4 H s 57 0.606460 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.822761D+00 + MO Center= 3.7D-01, 2.1D+00, 3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.564412 3 H px 46 -0.563876 3 H pz + 151 -0.548743 8 H px 153 0.548218 8 H pz + 54 -0.468207 4 H px 36 0.424375 2 H pz + 47 -0.409580 3 H px 49 0.409091 3 H pz + 52 -0.406582 4 H s 154 0.400641 8 H px + + Vector 148 Occ=0.000000D+00 E= 3.826179D+00 + MO Center= 2.6D-01, -1.8D-01, 1.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.885538 4 H s 32 0.855775 2 H s + 54 -0.799191 4 H px 36 0.757982 2 H pz + 7 0.721391 1 Li px 9 -0.704462 1 Li pz + 57 0.607044 4 H px 39 -0.575777 2 H pz + 24 0.344313 1 Li dxx 29 -0.345964 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.833036D+00 + MO Center= 4.0D-01, 3.0D+00, 4.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.903439 3 H py 152 -0.879419 8 H py + 48 -0.666337 3 H py 98 0.653678 6 Li s + 155 0.651622 8 H py 10 -0.442809 1 Li s + 14 0.423395 1 Li s 6 -0.405153 1 Li s + 102 -0.367029 6 Li s 7 -0.245105 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.963917D+00 + MO Center= 3.2D-01, -1.3D+00, 5.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.906994 6 Li s 56 0.868591 4 H pz + 65 -0.800701 5 Li s 34 0.764906 2 H px + 59 -0.763699 4 H pz 123 -0.681292 7 Li s + 37 -0.671232 2 H px 14 0.573302 1 Li s + 115 -0.510822 6 Li dyy 98 -0.493907 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.968886D+00 + MO Center= 8.2D-03, -1.3D+00, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.085088 7 Li s 65 -0.987844 5 Li s + 34 -0.906405 2 H px 37 0.810876 2 H px + 56 0.806071 4 H pz 59 -0.721440 4 H pz + 35 0.358156 2 H py 55 -0.328552 4 H py + 73 0.319628 5 Li s 38 -0.317843 2 H py + + Vector 152 Occ=0.000000D+00 E= 4.303926D+00 + MO Center= -2.0D-01, -6.5D-01, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.753845 5 Li s 123 2.727812 7 Li s + 94 2.592318 6 Li s 6 -1.864876 1 Li s + 60 -0.885853 5 Li s 118 -0.877372 7 Li s + 89 -0.836120 6 Li s 83 -0.702614 5 Li dxx + 88 -0.705967 5 Li dzz 86 -0.699133 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335541D+00 + MO Center= -5.9D-01, -1.0D-01, -5.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.403474 5 Li s 123 -3.413847 7 Li s + 60 -1.133939 5 Li s 118 1.136354 7 Li s + 73 1.039448 5 Li s 131 -1.039060 7 Li s + 88 -0.904935 5 Li dzz 141 0.908036 7 Li dxx + 86 -0.898850 5 Li dyy 144 0.901716 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.377997D+00 + MO Center= -3.1D-01, -9.5D-01, -3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.655880 1 Li s 123 1.845603 7 Li s + 65 1.829978 5 Li s 94 -1.818921 6 Li s + 14 1.206202 1 Li s 102 -0.954641 6 Li s + 1 -0.945246 1 Li s 89 0.819802 6 Li s + 2 0.758240 1 Li s 90 -0.725974 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.406171D+00 + MO Center= -2.0D-02, -1.5D+00, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.452398 1 Li s 94 2.900228 6 Li s + 1 -1.145866 1 Li s 89 -1.094720 6 Li s + 14 0.914206 1 Li s 90 0.894668 6 Li s + 2 0.888802 1 Li s 24 -0.892570 1 Li dxx + 27 -0.890071 1 Li dyy 29 -0.891637 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.006022D+00 + MO Center= 4.2D-01, 3.2D+00, 4.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.655367 3 H s 148 -1.661099 8 H s + 102 -1.290031 6 Li s 14 1.015397 1 Li s + 47 0.953321 3 H px 49 0.951926 3 H pz + 154 0.951919 8 H px 156 0.950612 8 H pz + 44 -0.829195 3 H px 46 -0.827986 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782276D+00 - MO Center= -2.5D+00, -4.8D-02, 1.5D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.783299D+00 + MO Center= -1.3D+00, -6.5D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586805 7 Li s 119 0.437304 7 Li s + 118 0.483001 7 Li s 119 0.359632 7 Li s + 60 0.333537 5 Li s 61 0.248108 5 Li s + 123 0.065920 7 Li s 65 0.046722 5 Li s + 14 -0.029945 1 Li s 146 -0.028577 7 Li dzz + 141 -0.028307 7 Li dxx 144 -0.027563 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782189D+00 - MO Center= 1.5D+00, -3.0D-02, -2.6D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.783295D+00 + MO Center= 1.0D-01, -5.9D-02, -1.3D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586800 5 Li s 61 0.437325 5 Li s + 60 0.482918 5 Li s 61 0.360210 5 Li s + 118 -0.333420 7 Li s 119 -0.248935 7 Li s + 65 0.062510 5 Li s 131 0.050933 7 Li s + 73 -0.049223 5 Li s 123 -0.041962 7 Li s + 83 -0.026791 5 Li dxx 88 -0.026489 5 Li dzz - Vector 3 Occ=1.000000D+00 E=-1.765743D+00 + Vector 3 Occ=1.000000D+00 E=-1.766574D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587172 6 Li s 90 0.435436 6 Li s + 89 0.587183 6 Li s 90 0.435463 6 Li s + 94 0.085479 6 Li s 112 -0.039818 6 Li dxx + 117 -0.039725 6 Li dzz 115 -0.035479 6 Li dyy + 102 -0.025844 6 Li s 98 0.025698 6 Li s + 14 -0.025238 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.757087D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.755178D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587192 1 Li s 2 0.433733 1 Li s + 1 0.587209 1 Li s 2 0.433681 1 Li s + 6 0.097194 1 Li s 14 -0.047829 1 Li s + 10 0.045741 1 Li s 24 -0.045876 1 Li dxx + 29 -0.045922 1 Li dzz 27 -0.042191 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.645232D-01 - MO Center= 3.8D-01, 3.2D+00, 4.0D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.641788D-01 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246455 3 H s 148 0.244495 8 H s - 42 0.194412 3 H s 149 0.192090 8 H s - 40 0.182017 3 H s 147 0.181731 8 H s + 41 0.246491 3 H s 148 0.244668 8 H s + 42 0.194724 3 H s 149 0.190895 8 H s + 40 0.182174 3 H s 147 0.181863 8 H s + 14 -0.140664 1 Li s 73 0.072095 5 Li s + 131 0.072192 7 Li s 10 -0.054603 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.864097D-01 - MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.857592D-01 + MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.286556 2 H s 52 0.286302 4 H s - 94 0.193938 6 Li s 6 0.187966 1 Li s - 31 0.167243 2 H s 51 0.167225 4 H s + 32 0.284663 2 H s 52 0.285053 4 H s + 94 0.197543 6 Li s 6 0.189149 1 Li s + 31 0.167103 2 H s 51 0.167332 4 H s + 65 0.127831 5 Li s 98 0.126977 6 Li s + 123 0.127402 7 Li s 33 -0.116663 2 H s - Vector 7 Occ=1.000000D+00 E=-2.583559D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.580764D-01 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.313503 2 H s 52 -0.313260 4 H s - 31 0.188711 2 H s 51 -0.188743 4 H s - 65 -0.161654 5 Li s 123 0.161316 7 Li s + 32 0.312301 2 H s 52 -0.311780 4 H s + 31 0.188676 2 H s 51 -0.188471 4 H s + 65 -0.162949 5 Li s 123 0.162642 7 Li s + 30 0.124947 2 H s 50 -0.124795 4 H s + 61 0.059248 5 Li s 119 -0.059083 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.593622D-01 - MO Center= -8.5D-01, 4.6D-01, -8.5D-01, r^2= 1.7D+01 + Vector 8 Occ=0.000000D+00 E=-1.599272D-01 + MO Center= -8.9D-01, 4.1D-01, -9.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.440202 5 Li s 123 0.438983 7 Li s - 69 0.401884 5 Li s 127 0.400613 7 Li s - 14 0.226437 1 Li s 102 -0.213231 6 Li s - 98 -0.189108 6 Li s 68 -0.168421 5 Li pz - 124 -0.167752 7 Li px + 65 0.445173 5 Li s 123 0.436702 7 Li s + 69 0.394416 5 Li s 127 0.386244 7 Li s + 14 0.259062 1 Li s 102 -0.231718 6 Li s + 98 -0.190029 6 Li s 68 -0.174096 5 Li pz + 124 -0.170361 7 Li px 53 -0.118629 4 H s - Vector 9 Occ=0.000000D+00 E=-1.559756D-01 - MO Center= -7.2D-01, 5.8D-01, -6.9D-01, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.562808D-01 + MO Center= -8.5D-01, 5.3D-01, -7.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.433771 5 Li s 123 -0.435006 7 Li s - 69 0.422664 5 Li s 127 -0.423813 7 Li s - 73 0.406094 5 Li s 131 -0.406409 7 Li s - 68 -0.182944 5 Li pz 124 0.183137 7 Li px - 33 0.172190 2 H s 53 -0.172155 4 H s + 123 -0.442039 7 Li s 65 0.433497 5 Li s + 127 -0.411011 7 Li s 69 0.403432 5 Li s + 73 0.402830 5 Li s 131 -0.403640 7 Li s + 124 0.189278 7 Li px 68 -0.186236 5 Li pz + 33 0.174233 2 H s 53 -0.172175 4 H s - Vector 10 Occ=0.000000D+00 E=-1.427894D-01 - MO Center= 1.6D+00, -1.3D+00, 1.5D+00, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.423744D-01 + MO Center= 1.6D+00, -1.3D+00, 1.6D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.694007 6 Li s 102 0.470065 6 Li s - 94 0.264832 6 Li s 14 -0.231796 1 Li s - 6 -0.223029 1 Li s 33 -0.174341 2 H s - 53 -0.174511 4 H s + 98 0.685644 6 Li s 102 0.451426 6 Li s + 94 0.275941 6 Li s 6 -0.217163 1 Li s + 33 -0.173762 2 H s 53 -0.174402 4 H s + 14 -0.152288 1 Li s 99 0.139914 6 Li px + 101 0.136915 6 Li pz 95 0.130250 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.306089D-01 - MO Center= -6.7D-01, -2.4D+00, -6.7D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.298436D-01 + MO Center= -7.1D-01, -2.3D+00, -7.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.973064 1 Li s 10 0.507656 1 Li s - 98 0.417229 6 Li s 33 -0.360346 2 H s - 53 -0.361405 4 H s 73 -0.319310 5 Li s - 131 -0.318428 7 Li s 6 0.239227 1 Li s - 102 -0.231635 6 Li s 12 -0.179829 1 Li py + 14 1.024523 1 Li s 10 0.517013 1 Li s + 98 0.395415 6 Li s 33 -0.357560 2 H s + 53 -0.359020 4 H s 73 -0.329137 5 Li s + 131 -0.329230 7 Li s 102 -0.266213 6 Li s + 6 0.233007 1 Li s 12 -0.183115 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.126908D-01 - MO Center= -2.8D-01, -7.2D-01, -2.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.129419D-01 + MO Center= -3.4D-01, -6.8D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.978619 1 Li s 102 -0.475253 6 Li s - 100 -0.257785 6 Li py 70 0.246327 5 Li px - 130 0.245848 7 Li pz 73 -0.215016 5 Li s - 131 -0.210362 7 Li s 71 -0.192933 5 Li py - 129 -0.192908 7 Li py 6 -0.171263 1 Li s + 14 1.033472 1 Li s 102 -0.445348 6 Li s + 70 0.257925 5 Li px 130 0.256639 7 Li pz + 73 -0.253589 5 Li s 131 -0.248832 7 Li s + 100 -0.232840 6 Li py 71 -0.193537 5 Li py + 129 -0.192710 7 Li py 99 -0.168900 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.075270D-01 - MO Center= -1.3D-01, -2.6D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.072848D-01 + MO Center= -1.7D-01, -2.4D-01, -1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.116227 5 Li s 131 -1.116440 7 Li s - 33 0.526339 2 H s 53 -0.525887 4 H s - 17 0.348748 1 Li pz 128 -0.346046 7 Li px - 15 -0.342464 1 Li px 72 0.344052 5 Li pz - 101 -0.274405 6 Li pz 99 0.268624 6 Li px + 73 1.292968 5 Li s 131 -1.295104 7 Li s + 33 0.514374 2 H s 53 -0.514916 4 H s + 17 0.414894 1 Li pz 15 -0.407603 1 Li px + 72 0.336395 5 Li pz 128 -0.337293 7 Li px + 101 -0.276250 6 Li pz 99 0.270202 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.945009D-02 - MO Center= 6.2D-01, -2.2D-01, 5.7D-01, r^2= 2.2D+01 + Vector 14 Occ=0.000000D+00 E=-9.893373D-02 + MO Center= 7.0D-01, -2.7D-01, 5.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.110357 6 Li s 14 -1.496015 1 Li s - 43 -0.951763 3 H s 150 0.869645 8 H s - 100 0.661134 6 Li py 10 0.358275 1 Li s - 104 0.357604 6 Li py 103 -0.341576 6 Li px - 105 -0.335722 6 Li pz 53 -0.296234 4 H s + 102 2.151580 6 Li s 14 -1.566090 1 Li s + 43 -0.953923 3 H s 150 0.865742 8 H s + 100 0.690011 6 Li py 103 -0.343456 6 Li px + 104 0.340021 6 Li py 105 -0.340209 6 Li pz + 10 0.297651 1 Li s 15 -0.271140 1 Li px - Vector 15 Occ=0.000000D+00 E=-9.841980D-02 - MO Center= -5.8D-02, -1.1D+00, -1.7D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.834872D-02 + MO Center= -1.4D-01, -1.1D+00, -1.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.473320 2 H s 53 -0.465002 4 H s - 129 0.462268 7 Li py 71 -0.456471 5 Li py - 73 0.397387 5 Li s 131 -0.392242 7 Li s - 101 -0.353010 6 Li pz 99 0.350375 6 Li px - 130 -0.256711 7 Li pz 70 0.252761 5 Li px + 33 0.483686 2 H s 53 -0.466619 4 H s + 129 0.457877 7 Li py 71 -0.444894 5 Li py + 73 0.432158 5 Li s 131 -0.415906 7 Li s + 101 -0.351028 6 Li pz 99 0.348308 6 Li px + 130 -0.270038 7 Li pz 70 0.260107 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.843543D-02 - MO Center= -2.2D-01, -1.4D-01, -2.1D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.832790D-02 + MO Center= -2.4D-01, -5.6D-02, -2.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.468844 6 Li s 14 1.373696 1 Li s - 12 0.456652 1 Li py 129 -0.408295 7 Li py - 71 -0.406129 5 Li py 103 0.355080 6 Li px - 105 0.349290 6 Li pz 100 0.316053 6 Li py - 72 -0.308404 5 Li pz 128 -0.307956 7 Li px + 102 -1.572657 6 Li s 14 1.440276 1 Li s + 12 0.510663 1 Li py 129 -0.379808 7 Li py + 71 -0.377124 5 Li py 103 0.375896 6 Li px + 105 0.369629 6 Li pz 72 -0.345996 5 Li pz + 128 -0.346305 7 Li px 33 0.304269 2 H s - Vector 17 Occ=0.000000D+00 E=-7.361307D-02 - MO Center= 4.9D-01, -1.0D+00, 4.3D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.373287D-02 + MO Center= 5.2D-01, -1.0D+00, 4.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.177215 5 Li s 131 -1.099825 7 Li s - 53 -1.069980 4 H s 33 1.051808 2 H s - 99 0.820813 6 Li px 101 -0.817305 6 Li pz - 130 0.474801 7 Li pz 70 -0.456956 5 Li px - 76 0.412219 5 Li pz 134 0.411355 7 Li pz + 73 1.269850 5 Li s 131 -1.148397 7 Li s + 53 -1.087379 4 H s 33 1.073551 2 H s + 99 0.842682 6 Li px 101 -0.840289 6 Li pz + 130 0.475697 7 Li pz 70 -0.463075 5 Li px + 76 0.411032 5 Li pz 134 0.409556 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.326090D-02 - MO Center= 4.5D-01, -1.2D-01, 4.9D-01, r^2= 2.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.344265D-02 + MO Center= 4.2D-01, -2.5D-01, 4.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.855253 6 Li s 14 -2.124319 1 Li s - 150 1.591860 8 H s 43 -1.270824 3 H s - 131 -1.109149 7 Li s 73 -1.025220 5 Li s - 69 -0.972871 5 Li s 127 -0.968473 7 Li s - 98 0.902937 6 Li s 104 0.785899 6 Li py + 102 3.500295 6 Li s 150 1.532364 8 H s + 14 -1.383910 1 Li s 131 -1.310808 7 Li s + 43 -1.231014 3 H s 73 -1.231750 5 Li s + 10 0.988611 1 Li s 69 -0.989517 5 Li s + 127 -0.981958 7 Li s 98 0.770747 6 Li s - Vector 19 Occ=0.000000D+00 E=-7.212642D-02 - MO Center= 3.2D-01, 2.2D+00, 3.2D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.136649D-02 + MO Center= 2.9D-01, 2.2D+00, 2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.016020 1 Li s 73 -4.555764 5 Li s - 131 -4.538085 7 Li s 102 -2.035332 6 Li s - 10 1.038698 1 Li s 16 0.930996 1 Li py - 134 0.851329 7 Li pz 74 0.840713 5 Li px - 76 -0.776650 5 Li pz 98 0.775743 6 Li s + 14 10.287435 1 Li s 73 -4.394360 5 Li s + 131 -4.375576 7 Li s 102 -2.597052 6 Li s + 10 1.008442 1 Li s 16 0.972097 1 Li py + 134 0.837597 7 Li pz 74 0.825243 5 Li px + 98 0.822563 6 Li s 76 -0.746894 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.584532D-02 - MO Center= 3.8D-01, -5.7D-01, 3.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.546559D-02 + MO Center= 3.8D-01, -4.4D-01, 3.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.391368 6 Li s 73 -3.531250 5 Li s - 131 -3.519544 7 Li s 14 -1.909380 1 Li s - 43 -1.708019 3 H s 150 1.368045 8 H s - 103 -1.328985 6 Li px 105 -1.321915 6 Li pz - 98 1.145447 6 Li s 10 -0.988915 1 Li s + 102 9.729333 6 Li s 73 -3.822514 5 Li s + 131 -3.805586 7 Li s 43 -1.784012 3 H s + 14 -1.725943 1 Li s 150 1.448525 8 H s + 103 -1.395535 6 Li px 105 -1.392819 6 Li pz + 98 1.074355 6 Li s 33 -0.878745 2 H s - Vector 21 Occ=0.000000D+00 E=-6.271306D-02 - MO Center= -8.9D-01, -2.8D+00, -9.0D-01, r^2= 3.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.215994D-02 + MO Center= -8.9D-01, -3.0D+00, -9.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.722363 6 Li s 14 -1.948417 1 Li s - 10 1.561740 1 Li s 33 0.916469 2 H s - 53 0.913808 4 H s 98 -0.917326 6 Li s - 15 -0.899853 1 Li px 73 -0.882996 5 Li s - 17 -0.862284 1 Li pz 131 -0.825355 7 Li s + 14 2.821769 1 Li s 102 -2.754293 6 Li s + 10 -1.683636 1 Li s 15 1.030359 1 Li px + 17 0.989826 1 Li pz 33 -0.965856 2 H s + 53 -0.967104 4 H s 98 0.898725 6 Li s + 100 0.597313 6 Li py 12 -0.526196 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.110052D-02 - MO Center= 5.7D-01, 2.5D-01, 5.9D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.108174D-02 + MO Center= 4.6D-01, 1.9D-01, 5.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.849310 7 Li s 73 2.731313 5 Li s - 103 -1.383056 6 Li px 105 1.381465 6 Li pz - 132 -1.185195 7 Li px 76 1.160583 5 Li pz - 101 1.029736 6 Li pz 99 -1.013800 6 Li px - 17 -0.928786 1 Li pz 15 0.895411 1 Li px + 131 -3.094403 7 Li s 73 2.947847 5 Li s + 103 -1.341553 6 Li px 105 1.329188 6 Li pz + 132 -1.224123 7 Li px 76 1.194703 5 Li pz + 101 1.008340 6 Li pz 99 -0.993055 6 Li px + 17 -0.837665 1 Li pz 15 0.795446 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.394091D-02 - MO Center= 2.3D+00, -5.4D-01, 2.2D+00, r^2= 4.0D+01 + Vector 23 Occ=0.000000D+00 E=-5.289768D-02 + MO Center= 1.4D+00, -1.3D-01, 1.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.032503 1 Li s 102 -9.131640 6 Li s - 73 -3.643549 5 Li s 131 -3.605400 7 Li s - 10 3.450665 1 Li s 103 2.246434 6 Li px - 105 2.205238 6 Li pz 98 -1.950033 6 Li s - 15 1.912606 1 Li px 17 1.886422 1 Li pz + 14 15.508990 1 Li s 102 -6.278619 6 Li s + 73 -4.236933 5 Li s 131 -4.208315 7 Li s + 10 3.335337 1 Li s 103 1.686960 6 Li px + 105 1.646194 6 Li pz 16 1.277904 1 Li py + 15 1.237882 1 Li px 17 1.236866 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.263065D-02 - MO Center= -8.6D-01, 3.2D-01, -1.1D+00, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.245183D-02 + MO Center= 6.7D-02, -1.9D-01, -1.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.797631 6 Li s 73 -2.960487 5 Li s - 131 -2.966973 7 Li s 98 2.232257 6 Li s - 43 -1.165203 3 H s 103 -1.165875 6 Li px - 105 -1.158997 6 Li pz 15 -1.141094 1 Li px - 17 -1.101114 1 Li pz 134 1.016377 7 Li pz + 102 9.864085 6 Li s 14 -6.761636 1 Li s + 98 3.003551 6 Li s 103 -1.939606 6 Li px + 105 -1.916499 6 Li pz 15 -1.801677 1 Li px + 17 -1.747283 1 Li pz 10 -1.562680 1 Li s + 43 -1.523734 3 H s 131 -1.448249 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.196690D-02 - MO Center= -1.5D+00, 1.2D+00, -1.3D+00, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-5.160524D-02 + MO Center= -1.7D+00, 1.2D+00, -1.4D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.969189 7 Li px 76 0.938270 5 Li pz - 17 -0.766706 1 Li pz 128 -0.757089 7 Li px - 72 0.745520 5 Li pz 15 0.697161 1 Li px - 103 -0.657276 6 Li px 105 0.608247 6 Li pz - 127 -0.593848 7 Li s 53 -0.584200 4 H s + 132 0.816480 7 Li px 76 -0.765572 5 Li pz + 128 0.755558 7 Li px 72 -0.736443 5 Li pz + 17 0.728748 1 Li pz 127 0.656973 7 Li s + 15 -0.650794 1 Li px 53 0.631407 4 H s + 69 -0.633529 5 Li s 33 -0.602786 2 H s - Vector 26 Occ=0.000000D+00 E=-4.759037D-02 - MO Center= -1.2D+00, -2.1D+00, -1.2D+00, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.691505D-02 + MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.010851 1 Li s 102 -5.769370 6 Li s - 15 1.853453 1 Li px 17 1.798612 1 Li pz - 10 1.786733 1 Li s 73 -1.610422 5 Li s - 131 -1.568330 7 Li s 16 1.134608 1 Li py - 33 -0.905483 2 H s 53 -0.898807 4 H s + 14 7.981839 1 Li s 102 -6.897675 6 Li s + 10 2.223357 1 Li s 15 1.765039 1 Li px + 17 1.712068 1 Li pz 11 0.923296 1 Li px + 33 -0.921818 2 H s 53 -0.920412 4 H s + 13 0.906725 1 Li pz 16 0.811510 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.658628D-02 - MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.617500D-02 + MO Center= -1.2D+00, -2.1D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.543046 5 Li s 131 -3.552448 7 Li s - 17 2.394603 1 Li pz 15 -2.323141 1 Li px - 103 0.644827 6 Li px 105 -0.646628 6 Li pz - 76 0.454425 5 Li pz 132 -0.450715 7 Li px - 127 -0.359139 7 Li s 69 0.345775 5 Li s + 73 4.642205 5 Li s 131 -4.652973 7 Li s + 17 2.831787 1 Li pz 15 -2.766380 1 Li px + 105 -0.614452 6 Li pz 103 0.610894 6 Li px + 76 0.551261 5 Li pz 132 -0.545713 7 Li px + 127 -0.457385 7 Li s 69 0.446516 5 Li s - Vector 28 Occ=0.000000D+00 E=-4.198351D-02 - MO Center= -3.7D-02, -1.1D+00, -9.0D-02, r^2= 6.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.076553D-02 + MO Center= 4.6D-01, -1.5D+00, 4.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.292529 1 Li s 131 -8.315844 7 Li s - 73 -8.165249 5 Li s 102 7.842620 6 Li s - 16 3.255272 1 Li py 104 2.194004 6 Li py - 10 -1.808280 1 Li s 132 -1.403026 7 Li px - 76 -1.344503 5 Li pz 103 -1.199263 6 Li px + 15 1.544624 1 Li px 17 -1.509789 1 Li pz + 133 -1.189746 7 Li py 75 1.076503 5 Li py + 132 -1.063801 7 Li px 103 -1.013988 6 Li px + 131 -1.003897 7 Li s 76 0.890542 5 Li pz + 105 0.876728 6 Li pz 14 0.737475 1 Li s - Vector 29 Occ=0.000000D+00 E=-4.166782D-02 - MO Center= 4.7D-01, -1.6D+00, 4.8D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-4.055853D-02 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.844194 5 Li s 131 -1.340607 7 Li s - 76 1.139875 5 Li pz 17 -1.091597 1 Li pz - 15 1.037639 1 Li px 132 -1.042006 7 Li px - 105 1.003555 6 Li pz 75 0.998059 5 Li py - 133 -0.963418 7 Li py 103 -0.939633 6 Li px + 14 9.455642 1 Li s 131 -6.786093 7 Li s + 73 -6.711604 5 Li s 102 4.631559 6 Li s + 16 3.130055 1 Li py 104 1.933098 6 Li py + 10 -1.810539 1 Li s 76 -1.125301 5 Li pz + 132 -0.970475 7 Li px 150 -0.956169 8 H s - Vector 30 Occ=0.000000D+00 E=-3.941316D-02 - MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.829131D-02 + MO Center= -1.8D+00, -1.6D+00, -1.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.554364 1 Li s 73 -9.151065 5 Li s - 131 -9.120426 7 Li s 102 8.145610 6 Li s - 16 3.262793 1 Li py 76 -2.169008 5 Li pz - 132 -2.157793 7 Li px 15 1.433796 1 Li px - 17 1.418523 1 Li pz 98 1.334948 6 Li s + 14 13.636230 1 Li s 73 -10.062165 5 Li s + 131 -10.096113 7 Li s 102 7.056382 6 Li s + 16 3.764741 1 Li py 76 -2.309669 5 Li pz + 132 -2.297770 7 Li px 17 1.639157 1 Li pz + 15 1.624336 1 Li px 103 -1.150049 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.319240D-02 - MO Center= 7.2D-01, -1.0D+00, 3.2D-01, r^2= 8.1D+01 + Vector 31 Occ=0.000000D+00 E=-3.317956D-02 + MO Center= -1.5D-01, -1.8D+00, -1.4D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.317826 1 Li s 73 -25.209956 5 Li s - 131 -19.041970 7 Li s 102 9.734186 6 Li s - 76 -4.358031 5 Li pz 74 3.830752 5 Li px - 132 -3.692047 7 Li px 75 3.472846 5 Li py - 15 3.383468 1 Li px 134 3.021608 7 Li pz + 73 29.508392 5 Li s 131 -29.496375 7 Li s + 17 10.125540 1 Li pz 15 -9.995270 1 Li px + 75 -4.392064 5 Li py 133 4.367875 7 Li py + 134 4.244140 7 Li pz 74 -4.185860 5 Li px + 69 3.830307 5 Li s 127 -3.826916 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.317807D-02 - MO Center= -3.1D-01, -1.9D+00, 9.5D-02, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.149207D-02 + MO Center= 6.5D-01, -1.1D+00, 6.5D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 31.747463 7 Li s 73 -27.139050 5 Li s - 17 -10.098707 1 Li pz 15 9.480511 1 Li px - 133 -4.765651 7 Li py 134 -4.659645 7 Li pz - 75 4.169899 5 Li py 74 3.885691 5 Li px - 127 3.641088 7 Li s 14 -3.555583 1 Li s + 14 39.021643 1 Li s 73 -22.744328 5 Li s + 131 -22.710105 7 Li s 102 7.270268 6 Li s + 76 -4.329409 5 Li pz 132 -4.280312 7 Li px + 134 3.457004 7 Li pz 74 3.374422 5 Li px + 16 3.051809 1 Li py 75 2.902668 5 Li py - Vector 33 Occ=0.000000D+00 E=-2.844620D-02 - MO Center= -1.0D+00, -7.8D-01, -9.9D-01, r^2= 8.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.801728D-02 + MO Center= -1.1D+00, -7.2D-01, -1.1D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.904060 1 Li s 102 -5.858190 6 Li s - 73 -5.759165 5 Li s 131 -5.773047 7 Li s - 16 4.132477 1 Li py 74 2.988971 5 Li px - 134 2.957355 7 Li pz 104 -2.695938 6 Li py - 98 1.550091 6 Li s 132 1.465037 7 Li px + 14 21.928724 1 Li s 131 -7.594620 7 Li s + 73 -7.535078 5 Li s 102 -6.195695 6 Li s + 16 4.335035 1 Li py 74 3.207303 5 Li px + 134 3.183067 7 Li pz 104 -2.425447 6 Li py + 98 1.452339 6 Li s 132 1.055515 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.658526D-02 - MO Center= 5.4D-01, -6.9D-01, 5.4D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.568511D-02 + MO Center= 4.1D-01, -7.1D-01, 4.2D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -4.100321 6 Li pz 103 3.994358 6 Li px - 74 -3.564411 5 Li px 134 3.555992 7 Li pz - 73 3.432529 5 Li s 131 -3.390867 7 Li s - 15 -3.356008 1 Li px 17 3.364112 1 Li pz - 101 1.177287 6 Li pz 99 -1.157949 6 Li px + 105 -4.284800 6 Li pz 103 4.199912 6 Li px + 74 -3.083223 5 Li px 134 3.083007 7 Li pz + 17 2.693885 1 Li pz 15 -2.677888 1 Li px + 132 1.306268 7 Li px 76 -1.238296 5 Li pz + 101 1.006625 6 Li pz 99 -0.991729 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.473852D-02 - MO Center= 1.5D+00, -1.6D+00, 1.5D+00, r^2= 8.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.306401D-02 + MO Center= 1.5D+00, -1.6D+00, 1.4D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.040575 1 Li s 102 -44.751808 6 Li s - 103 8.367842 6 Li px 105 8.195409 6 Li pz - 15 7.579642 1 Li px 17 7.507184 1 Li pz - 10 -3.501396 1 Li s 73 -2.632510 5 Li s - 131 -2.565784 7 Li s 98 2.082161 6 Li s + 14 51.688066 1 Li s 102 -48.090078 6 Li s + 103 8.922201 6 Li px 105 8.722220 6 Li pz + 15 8.021732 1 Li px 17 7.915673 1 Li pz + 10 -2.748776 1 Li s 98 1.961004 6 Li s + 73 -1.914224 5 Li s 150 1.663827 8 H s - Vector 36 Occ=0.000000D+00 E=-2.316959D-02 - MO Center= -1.4D+00, 8.8D-01, -1.4D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.207725D-02 + MO Center= -1.4D+00, 7.2D-01, -1.4D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.828945 5 Li s 131 -16.695729 7 Li s - 76 5.112852 5 Li pz 132 -5.065994 7 Li px - 105 3.115986 6 Li pz 103 -2.972521 6 Li px - 33 -2.430979 2 H s 53 2.402981 4 H s - 75 -2.150664 5 Li py 133 2.112385 7 Li py + 73 16.530919 5 Li s 131 -16.417412 7 Li s + 76 4.996525 5 Li pz 132 -4.945374 7 Li px + 105 2.642255 6 Li pz 33 -2.419175 2 H s + 103 -2.378149 6 Li px 53 2.364837 4 H s + 134 2.188360 7 Li pz 74 -2.113825 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.085311D-02 - MO Center= -1.1D+00, -3.7D-01, -1.0D+00, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.975965D-02 + MO Center= -8.1D-01, -3.2D-01, -8.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.492553 1 Li s 102 -13.190944 6 Li s - 10 5.591251 1 Li s 69 -4.318668 5 Li s - 127 -4.323697 7 Li s 15 4.107195 1 Li px - 17 4.020176 1 Li pz 73 -3.035409 5 Li s - 131 -2.981894 7 Li s 12 2.664019 1 Li py + 14 19.979429 1 Li s 102 -11.046835 6 Li s + 10 6.835033 1 Li s 69 -4.473109 5 Li s + 127 -4.452923 7 Li s 131 -4.377357 7 Li s + 73 -4.303844 5 Li s 15 3.774460 1 Li px + 17 3.764482 1 Li pz 12 2.840991 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.879523D-02 - MO Center= -3.0D-01, 8.4D-01, -3.2D-01, r^2= 6.7D+01 + Vector 38 Occ=0.000000D+00 E=-1.764522D-02 + MO Center= -3.6D-01, 1.0D+00, -3.5D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.451810 7 Li s 73 20.302965 5 Li s - 17 9.045052 1 Li pz 15 -8.843851 1 Li px - 69 -4.749276 5 Li s 127 4.723145 7 Li s - 134 3.955912 7 Li pz 74 -3.886280 5 Li px - 75 -3.835477 5 Li py 133 3.809894 7 Li py + 131 -23.385300 7 Li s 73 23.156316 5 Li s + 17 10.198563 1 Li pz 15 -9.988425 1 Li px + 69 -4.570111 5 Li s 127 4.585184 7 Li s + 134 4.301507 7 Li pz 75 -4.245705 5 Li py + 133 4.223728 7 Li py 74 -4.195570 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.774748D-02 - MO Center= -4.9D-01, -2.4D-01, -4.9D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.675144D-02 + MO Center= -7.6D-01, -2.4D-01, -7.5D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.717443 1 Li s 73 -14.025672 5 Li s - 131 -13.913150 7 Li s 98 -5.453956 6 Li s - 33 4.294360 2 H s 53 4.276901 4 H s - 16 4.246708 1 Li py 15 2.915039 1 Li px - 17 2.781456 1 Li pz 74 2.679656 5 Li px + 14 25.981657 1 Li s 73 -12.549910 5 Li s + 131 -12.391559 7 Li s 98 -5.055178 6 Li s + 33 4.343611 2 H s 53 4.341209 4 H s + 16 3.820140 1 Li py 15 3.048459 1 Li px + 17 2.864297 1 Li pz 10 -2.758687 1 Li s - Vector 40 Occ=0.000000D+00 E=-1.453536D-02 - MO Center= 4.2D-01, -7.4D-01, 4.1D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.390444D-02 + MO Center= 5.1D-01, -6.4D-01, 5.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.350892 1 Li s 102 -29.358795 6 Li s - 73 -9.248968 5 Li s 131 -9.265265 7 Li s - 10 8.460891 1 Li s 98 -6.728770 6 Li s - 16 4.712698 1 Li py 103 4.492190 6 Li px - 105 4.429919 6 Li pz 15 4.371318 1 Li px + 14 47.432559 1 Li s 102 -26.461988 6 Li s + 73 -10.763775 5 Li s 131 -10.692136 7 Li s + 10 7.950149 1 Li s 98 -7.097498 6 Li s + 16 5.505781 1 Li py 103 3.928220 6 Li px + 105 3.877661 6 Li pz 15 3.601206 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.045176D-02 - MO Center= -7.6D-01, 3.9D-01, -7.6D-01, r^2= 4.3D+01 + Vector 41 Occ=0.000000D+00 E=-1.110725D-02 + MO Center= -8.9D-01, 3.9D-01, -8.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.548913 6 Li s 73 -10.733105 5 Li s - 131 -10.628430 7 Li s 14 -6.062627 1 Li s - 98 4.366035 6 Li s 103 -4.000901 6 Li px - 105 -3.949255 6 Li pz 43 3.067232 3 H s - 15 -2.722872 1 Li px 17 -2.692240 1 Li pz + 102 26.810266 6 Li s 73 -11.894508 5 Li s + 131 -11.810098 7 Li s 98 4.481131 6 Li s + 103 -4.094352 6 Li px 105 -4.046019 6 Li pz + 14 -3.901402 1 Li s 43 3.143707 3 H s + 10 -2.967502 1 Li s 15 -2.610508 1 Li px - Vector 42 Occ=0.000000D+00 E= 1.143498D-03 - MO Center= -4.4D-01, -4.5D-01, -4.5D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 1.904475D-03 + MO Center= -3.8D-01, -6.7D-01, -3.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.585805 1 Li s 73 -11.275524 5 Li s - 131 -11.120803 7 Li s 10 7.066758 1 Li s - 69 -4.884930 5 Li s 127 -4.890520 7 Li s - 16 3.631113 1 Li py 98 -3.326789 6 Li s - 11 2.202503 1 Li px 13 2.192935 1 Li pz + 14 21.524443 1 Li s 73 -10.896016 5 Li s + 131 -10.621043 7 Li s 10 7.336946 1 Li s + 69 -4.939918 5 Li s 127 -4.945472 7 Li s + 16 3.713736 1 Li py 98 -3.657777 6 Li s + 12 2.221004 1 Li py 11 2.175337 1 Li px - Vector 43 Occ=0.000000D+00 E= 3.093133D-03 - MO Center= -6.3D-01, -2.0D+00, -6.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 3.859333D-03 + MO Center= -6.0D-01, -2.1D+00, -6.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.916959 7 Li s 73 13.676057 5 Li s - 17 6.140721 1 Li pz 15 -5.986427 1 Li px - 53 1.911220 4 H s 33 -1.875491 2 H s - 134 1.863584 7 Li pz 74 -1.790619 5 Li px - 75 -1.697850 5 Li py 133 1.702323 7 Li py + 131 -14.824036 7 Li s 73 14.389876 5 Li s + 17 6.739746 1 Li pz 15 -6.540440 1 Li px + 134 1.927553 7 Li pz 133 1.827260 7 Li py + 74 -1.817944 5 Li px 75 -1.816762 5 Li py + 53 1.776591 4 H s 33 -1.700705 2 H s - Vector 44 Occ=0.000000D+00 E= 4.870632D-03 - MO Center= -5.6D-01, 8.6D-01, -5.4D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 5.148318D-03 + MO Center= -5.4D-01, 8.9D-01, -5.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.105079 1 Li s 102 -7.872830 6 Li s - 10 3.763216 1 Li s 69 -3.640044 5 Li s - 127 -3.629481 7 Li s 98 -3.454227 6 Li s - 73 -3.225766 5 Li s 131 -3.149872 7 Li s - 15 2.595135 1 Li px 17 2.509275 1 Li pz + 14 14.691582 1 Li s 102 -6.604314 6 Li s + 10 4.488176 1 Li s 69 -3.996997 5 Li s + 127 -3.984209 7 Li s 98 -3.802563 6 Li s + 73 -3.144107 5 Li s 131 -2.993276 7 Li s + 15 2.319126 1 Li px 17 2.178243 1 Li pz - Vector 45 Occ=0.000000D+00 E= 6.578101D-03 - MO Center= -6.0D-01, -1.3D+00, -5.9D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 7.742397D-03 + MO Center= -6.4D-01, -1.2D+00, -6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.635578 5 Li s 131 -12.588754 7 Li s - 33 -4.874078 2 H s 53 4.852001 4 H s - 17 3.618283 1 Li pz 15 -3.529775 1 Li px - 75 -2.236548 5 Li py 133 2.229080 7 Li py - 134 1.439387 7 Li pz 74 -1.414073 5 Li px + 73 13.449687 5 Li s 131 -13.490269 7 Li s + 33 -4.503836 2 H s 53 4.479475 4 H s + 17 4.213709 1 Li pz 15 -4.088059 1 Li px + 75 -2.430949 5 Li py 133 2.431104 7 Li py + 134 1.497630 7 Li pz 74 -1.456833 5 Li px - Vector 46 Occ=0.000000D+00 E= 9.397051D-03 - MO Center= -2.6D-02, -9.1D-02, -3.7D-02, r^2= 4.8D+01 + Vector 46 Occ=0.000000D+00 E= 9.787063D-03 + MO Center= -9.8D-02, -1.8D-01, -1.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.376968 1 Li s 73 -13.187203 5 Li s - 131 -12.775531 7 Li s 10 -3.736075 1 Li s - 76 -2.950107 5 Li pz 132 -2.866581 7 Li px - 15 2.602930 1 Li px 17 2.469621 1 Li pz - 69 2.228792 5 Li s 127 2.187923 7 Li s + 14 30.718154 1 Li s 73 -14.201792 5 Li s + 131 -13.700059 7 Li s 76 -3.189441 5 Li pz + 132 -3.093957 7 Li px 15 2.987206 1 Li px + 102 -2.961755 6 Li s 10 -2.848304 1 Li s + 17 2.816900 1 Li pz 74 2.094308 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.319815D-02 - MO Center= -5.0D-01, 3.2D-02, -5.0D-01, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.401563D-02 + MO Center= -5.3D-01, -1.3D-01, -5.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.458499 7 Li s 73 11.147048 5 Li s - 53 2.860302 4 H s 33 -2.845260 2 H s - 127 2.398330 7 Li s 69 -2.349013 5 Li s - 132 -2.251549 7 Li px 76 2.206544 5 Li pz - 134 2.163099 7 Li pz 74 -2.094007 5 Li px + 131 -12.521490 7 Li s 73 12.105251 5 Li s + 53 3.332671 4 H s 33 -3.306412 2 H s + 132 -2.412204 7 Li px 76 2.346661 5 Li pz + 127 2.330567 7 Li s 69 -2.286657 5 Li s + 134 2.248016 7 Li pz 17 2.225447 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.808309D-02 - MO Center= 5.4D-01, -1.4D+00, 5.4D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.868183D-02 + MO Center= 4.9D-01, -1.3D+00, 4.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.221918 6 Li s 131 -11.323323 7 Li s - 73 -11.256657 5 Li s 98 -8.941959 6 Li s - 103 -3.224071 6 Li px 105 -3.156948 6 Li pz - 76 -2.843743 5 Li pz 132 -2.847112 7 Li px - 33 2.803032 2 H s 53 2.779664 4 H s + 102 20.741188 6 Li s 131 -11.015378 7 Li s + 73 -10.896863 5 Li s 98 -9.071069 6 Li s + 103 -3.103466 6 Li px 105 -3.041366 6 Li pz + 33 2.837110 2 H s 53 2.798594 4 H s + 76 -2.751987 5 Li pz 132 -2.758209 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.306601D-02 - MO Center= -8.8D-01, -1.1D+00, -8.7D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.316490D-02 + MO Center= -8.9D-01, -1.1D+00, -9.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.499696 6 Li s 98 -7.266439 6 Li s - 73 -7.129085 5 Li s 131 -7.046027 7 Li s - 10 4.323948 1 Li s 103 -2.845759 6 Li px - 105 -2.799366 6 Li pz 15 -2.313583 1 Li px - 17 -2.306370 1 Li pz 11 1.988331 1 Li px + 102 17.172054 6 Li s 98 -6.549609 6 Li s + 14 -6.260059 1 Li s 73 -5.737805 5 Li s + 131 -5.473546 7 Li s 10 4.226986 1 Li s + 103 -3.099421 6 Li px 105 -3.052583 6 Li pz + 17 -3.008944 1 Li pz 15 -2.955528 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.712734D-02 - MO Center= -5.4D-01, -5.5D-01, -5.2D-01, r^2= 4.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.665545D-02 + MO Center= -7.1D-01, -4.6D-01, -6.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.646915 5 Li s 131 -28.694521 7 Li s - 17 8.414503 1 Li pz 15 -8.287798 1 Li px - 134 4.385298 7 Li pz 74 -4.301876 5 Li px - 75 -3.892445 5 Li py 133 3.865177 7 Li py - 76 3.525068 5 Li pz 33 3.472083 2 H s + 73 27.161456 5 Li s 131 -27.251997 7 Li s + 17 8.448700 1 Li pz 15 -8.353221 1 Li px + 134 4.243625 7 Li pz 74 -4.154835 5 Li px + 33 3.693509 2 H s 53 -3.678317 4 H s + 75 -3.598027 5 Li py 133 3.583990 7 Li py - Vector 51 Occ=0.000000D+00 E= 2.975630D-02 - MO Center= 1.3D-01, -5.7D-01, 1.5D-01, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 2.886497D-02 + MO Center= 1.5D-01, -6.2D-01, 1.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.109611 7 Li s 73 9.061720 5 Li s - 105 3.021535 6 Li pz 69 -2.982672 5 Li s - 103 -2.949842 6 Li px 127 2.963715 7 Li s - 132 -2.407560 7 Li px 76 2.390815 5 Li pz - 101 -1.907435 6 Li pz 99 1.869154 6 Li px + 73 12.924010 5 Li s 131 -12.917047 7 Li s + 69 -3.339092 5 Li s 127 3.327286 7 Li s + 105 3.218361 6 Li pz 103 -3.159531 6 Li px + 76 2.907865 5 Li pz 132 -2.913791 7 Li px + 17 2.137010 1 Li pz 15 -2.103202 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.186150D-02 - MO Center= -1.7D-01, -1.5D+00, -1.7D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.171074D-02 + MO Center= -2.0D-01, -1.4D+00, -1.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.844880 1 Li s 102 -16.333126 6 Li s - 73 -11.449434 5 Li s 131 -11.340389 7 Li s - 33 4.650329 2 H s 53 4.622640 4 H s - 15 4.089420 1 Li px 17 4.027343 1 Li pz - 103 2.901332 6 Li px 16 2.854456 1 Li py + 14 40.556602 1 Li s 102 -17.455795 6 Li s + 73 -11.251776 5 Li s 131 -11.223756 7 Li s + 33 4.734060 2 H s 53 4.707667 4 H s + 15 3.805648 1 Li px 17 3.762564 1 Li pz + 16 3.041846 1 Li py 103 3.018736 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.582885D-02 - MO Center= 1.2D-01, -4.2D-01, 1.1D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 3.542572D-02 + MO Center= 1.8D-01, -4.9D-01, 1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.254158 6 Li s 69 -4.308923 5 Li s - 127 -4.308180 7 Li s 100 2.678933 6 Li py - 43 2.317298 3 H s 72 -2.203341 5 Li pz - 128 -2.183154 7 Li px 150 -1.569016 8 H s - 99 -1.476107 6 Li px 101 -1.441024 6 Li pz + 98 6.959142 6 Li s 69 -4.005224 5 Li s + 127 -4.011095 7 Li s 100 2.685998 6 Li py + 43 2.371391 3 H s 72 -2.058919 5 Li pz + 128 -2.045974 7 Li px 99 -1.792151 6 Li px + 150 -1.772535 8 H s 101 -1.741876 6 Li pz - Vector 54 Occ=0.000000D+00 E= 4.653928D-02 - MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.711321D-02 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.699032 1 Li s 10 -14.156027 1 Li s - 73 -13.263650 5 Li s 131 -13.215475 7 Li s - 102 -7.849197 6 Li s 98 4.808046 6 Li s - 16 3.930152 1 Li py 69 3.720433 5 Li s - 127 3.723221 7 Li s 15 3.432502 1 Li px + 14 39.526534 1 Li s 10 -14.546961 1 Li s + 73 -14.590925 5 Li s 131 -14.549276 7 Li s + 102 -8.940402 6 Li s 98 4.449788 6 Li s + 16 4.351670 1 Li py 69 3.852033 5 Li s + 127 3.852887 7 Li s 15 3.545374 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.890750D-02 - MO Center= -9.5D-01, -8.1D-01, -9.3D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.006556D-02 + MO Center= -8.8D-01, -8.4D-01, -8.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.118484 6 Li s 98 -4.145775 6 Li s - 127 3.154277 7 Li s 69 3.093690 5 Li s - 12 -2.772158 1 Li py 131 -2.752774 7 Li s - 10 -2.668669 1 Li s 14 -2.659336 1 Li s - 73 -2.644082 5 Li s 15 -1.798015 1 Li px + 102 8.839343 6 Li s 98 -4.220740 6 Li s + 131 -3.263731 7 Li s 73 -3.134623 5 Li s + 127 2.962911 7 Li s 69 2.893804 5 Li s + 10 -2.817376 1 Li s 12 -2.785918 1 Li py + 14 -2.341573 1 Li s 15 -1.909016 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.739618D-02 - MO Center= 2.7D-01, -4.2D-01, 2.4D-01, r^2= 2.7D+01 + Vector 56 Occ=0.000000D+00 E= 6.723030D-02 + MO Center= 2.2D-01, -3.2D-01, 1.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.060667 5 Li s 131 -9.015036 7 Li s - 33 -4.826800 2 H s 53 4.833330 4 H s - 69 -4.328692 5 Li s 127 4.266028 7 Li s - 17 2.252821 1 Li pz 15 -2.183320 1 Li px - 134 1.872287 7 Li pz 74 -1.849181 5 Li px + 73 9.899548 5 Li s 131 -9.890602 7 Li s + 69 -4.759172 5 Li s 33 -4.710317 2 H s + 53 4.679316 4 H s 127 4.698783 7 Li s + 17 2.763027 1 Li pz 15 -2.663768 1 Li px + 134 1.980122 7 Li pz 74 -1.951405 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.102865D-02 - MO Center= -4.3D-01, -7.8D-01, -4.4D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 7.220221D-02 + MO Center= -4.0D-01, -5.9D-01, -4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.084329 2 H s 53 8.068779 4 H s - 10 -5.233171 1 Li s 98 -2.809456 6 Li s - 14 -2.329431 1 Li s 11 -1.750612 1 Li px - 13 -1.711946 1 Li pz 43 -1.636407 3 H s - 150 1.610217 8 H s 127 -1.418367 7 Li s + 33 8.034547 2 H s 53 8.052198 4 H s + 10 -4.777833 1 Li s 98 -3.295612 6 Li s + 43 -2.113467 3 H s 150 2.115947 8 H s + 11 -1.625833 1 Li px 13 -1.553826 1 Li pz + 127 -1.455527 7 Li s 69 -1.425322 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.221223D-02 - MO Center= 2.4D-01, 2.3D+00, 2.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.304884D-02 + MO Center= 2.3D-01, 2.1D+00, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.688085 6 Li s 14 23.259738 1 Li s - 43 -5.273743 3 H s 150 5.114476 8 H s - 103 3.865421 6 Li px 105 3.808867 6 Li pz - 15 2.980532 1 Li px 17 2.993311 1 Li pz - 98 -2.613205 6 Li s 42 2.480910 3 H s + 102 -24.326136 6 Li s 14 22.597786 1 Li s + 43 -5.214920 3 H s 150 5.065935 8 H s + 103 3.830695 6 Li px 105 3.774366 6 Li pz + 15 2.782919 1 Li px 17 2.792856 1 Li pz + 10 2.667714 1 Li s 98 -2.627484 6 Li s - Vector 59 Occ=0.000000D+00 E= 7.382794D-02 - MO Center= -7.3D-01, -1.2D+00, -7.2D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.572619D-02 + MO Center= -6.6D-01, -1.3D+00, -6.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.568852 5 Li s 127 -4.561308 7 Li s - 73 -3.477519 5 Li s 131 3.464191 7 Li s - 13 3.443592 1 Li pz 11 -3.353520 1 Li px - 15 2.360562 1 Li px 17 -2.352591 1 Li pz - 130 1.824716 7 Li pz 70 -1.804947 5 Li px + 69 4.275733 5 Li s 127 -4.257083 7 Li s + 13 3.523121 1 Li pz 11 -3.422731 1 Li px + 73 -3.327614 5 Li s 131 3.334833 7 Li s + 15 2.360448 1 Li px 17 -2.363978 1 Li pz + 130 1.721452 7 Li pz 70 -1.693224 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.769857D-02 - MO Center= 2.3D-01, -8.0D-01, 2.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.847351D-02 + MO Center= 2.1D-01, -8.0D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.487825 1 Li s 98 -6.993869 6 Li s - 10 5.015807 1 Li s 73 -4.278102 5 Li s - 131 -4.279350 7 Li s 33 4.209705 2 H s - 53 4.197423 4 H s 69 -3.433056 5 Li s - 127 -3.425772 7 Li s 99 2.059311 6 Li px + 14 10.374782 1 Li s 98 -6.991512 6 Li s + 10 5.553153 1 Li s 73 -4.804230 5 Li s + 131 -4.778285 7 Li s 33 3.669318 2 H s + 53 3.644121 4 H s 127 -3.413148 7 Li s + 69 -3.393501 5 Li s 99 2.036962 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.185734D-01 - MO Center= -2.4D-01, -5.5D-01, -2.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.205705D-01 + MO Center= -1.9D-01, -6.0D-01, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.013462 6 Li s 14 1.944561 1 Li s - 10 1.831760 1 Li s 73 -1.783854 5 Li s - 131 -1.786420 7 Li s 102 1.544098 6 Li s - 33 -0.928863 2 H s 53 -0.921134 4 H s - 94 0.914037 6 Li s 99 0.808740 6 Li px + 98 -2.213185 6 Li s 10 2.029345 1 Li s + 14 1.637240 1 Li s 73 -1.546750 5 Li s + 131 -1.540233 7 Li s 102 1.369458 6 Li s + 53 -0.920261 4 H s 99 0.886834 6 Li px + 94 0.873498 6 Li s 101 0.861169 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.206233D-01 - MO Center= -5.3D-01, -2.2D-01, -5.2D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.210883D-01 + MO Center= -6.5D-01, -2.2D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.303896 4 H s 33 1.288032 2 H s - 32 -0.817765 2 H s 52 0.821381 4 H s - 83 0.577112 5 Li dxx 146 -0.569658 7 Li dzz - 13 -0.562925 1 Li pz 11 0.546559 1 Li px - 142 0.461125 7 Li dxy 87 -0.451127 5 Li dyz + 33 1.334823 2 H s 53 -1.261592 4 H s + 52 0.855817 4 H s 32 -0.786049 2 H s + 146 -0.602408 7 Li dzz 13 -0.596984 1 Li pz + 83 0.572953 5 Li dxx 11 0.505760 1 Li px + 87 -0.448588 5 Li dyz 142 0.448947 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.301855D-01 - MO Center= -4.3D-01, -6.0D-01, -4.4D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.292710D-01 + MO Center= -3.7D-02, -7.6D-01, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.184867 1 Li s 98 -4.160035 6 Li s - 69 -2.842034 5 Li s 127 -2.839231 7 Li s - 33 2.207787 2 H s 53 2.131358 4 H s - 14 2.020459 1 Li s 12 1.312548 1 Li py - 99 1.265588 6 Li px 101 1.235703 6 Li pz + 33 3.766229 2 H s 53 -3.726401 4 H s + 11 1.173254 1 Li px 13 -1.173438 1 Li pz + 32 -0.748818 2 H s 52 0.746751 4 H s + 86 0.557292 5 Li dyy 144 -0.552027 7 Li dyy + 17 0.540490 1 Li pz 15 -0.521507 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.317737D-01 - MO Center= -2.4D-02, -7.7D-01, -1.3D-02, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.320436D-01 + MO Center= -4.8D-01, -6.2D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.691349 4 H s 33 3.667724 2 H s - 13 -1.076460 1 Li pz 11 1.042420 1 Li px - 32 -0.631972 2 H s 52 0.634346 4 H s - 144 -0.574369 7 Li dyy 86 0.564407 5 Li dyy - 97 -0.528698 6 Li pz 95 0.523839 6 Li px + 10 6.322284 1 Li s 98 -4.197837 6 Li s + 69 -2.877218 5 Li s 127 -2.887253 7 Li s + 14 2.472239 1 Li s 53 2.140701 4 H s + 33 2.112170 2 H s 12 1.369982 1 Li py + 99 1.270240 6 Li px 101 1.251327 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.615172D-01 - MO Center= -5.1D-01, -2.8D-01, -5.2D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.608902D-01 + MO Center= -5.7D-01, -2.9D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.650091 7 Li s 53 -2.544707 4 H s - 73 -2.545849 5 Li s 33 2.397846 2 H s - 17 -1.031205 1 Li pz 15 1.022279 1 Li px - 85 0.902096 5 Li dxz 143 -0.904862 7 Li dxz - 86 0.671967 5 Li dyy 144 -0.632394 7 Li dyy + 131 -2.796924 7 Li s 73 2.643047 5 Li s + 53 2.351021 4 H s 33 -2.155362 2 H s + 17 1.137432 1 Li pz 15 -1.122579 1 Li px + 143 0.925166 7 Li dxz 85 -0.919020 5 Li dxz + 86 -0.648903 5 Li dyy 144 0.602834 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.624680D-01 - MO Center= -2.1D-01, -6.9D-01, -1.9D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.618284D-01 + MO Center= -2.7D-01, -6.5D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.863874 1 Li s 102 2.523246 6 Li s - 33 2.333291 2 H s 53 2.157033 4 H s - 98 -1.951102 6 Li s 73 -1.799525 5 Li s - 127 -1.662982 7 Li s 69 -1.647516 5 Li s - 131 -1.619717 7 Li s 12 1.303729 1 Li py + 10 4.442602 1 Li s 98 -2.348190 6 Li s + 33 2.236650 2 H s 102 2.238871 6 Li s + 53 2.035341 4 H s 73 -1.879799 5 Li s + 127 -1.745946 7 Li s 69 -1.726781 5 Li s + 131 -1.643760 7 Li s 14 1.502661 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.698943D-01 - MO Center= -3.1D-02, -7.5D-01, -2.4D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.689344D-01 + MO Center= -2.5D-03, -7.7D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.003427 2 H s 53 -0.991519 4 H s - 32 0.803741 2 H s 52 -0.804930 4 H s - 142 0.803481 7 Li dxy 87 -0.792813 5 Li dyz - 116 -0.762419 6 Li dyz 84 -0.754314 5 Li dxy - 113 0.750416 6 Li dxy 145 0.744494 7 Li dyz + 33 0.917680 2 H s 53 -0.903096 4 H s + 142 0.847654 7 Li dxy 87 -0.838418 5 Li dyz + 116 -0.799054 6 Li dyz 113 0.784910 6 Li dxy + 52 -0.780271 4 H s 32 0.776161 2 H s + 84 -0.732538 5 Li dxy 145 0.728314 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.997401D-01 - MO Center= -1.2D-01, -5.7D-01, -1.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.997166D-01 + MO Center= -1.2D-01, -5.7D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.212992 1 Li s 102 1.398424 6 Li s - 73 -1.252714 5 Li s 131 -1.254042 7 Li s - 98 -1.150075 6 Li s 87 -0.956343 5 Li dyz - 142 -0.955225 7 Li dxy 14 0.930574 1 Li s - 11 0.673249 1 Li px 13 0.663504 1 Li pz + 10 2.536435 1 Li s 102 2.264872 6 Li s + 131 -1.461935 7 Li s 73 -1.449503 5 Li s + 98 -1.407429 6 Li s 87 -1.038777 5 Li dyz + 142 -1.035779 7 Li dxy 11 0.709100 1 Li px + 13 0.699906 1 Li pz 115 0.586497 6 Li dyy - Vector 69 Occ=0.000000D+00 E= 2.067220D-01 - MO Center= -3.6D-01, -9.6D-01, -3.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.080838D-01 + MO Center= 2.8D-01, -1.2D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.680269 2 H s 53 -2.648735 4 H s - 73 -1.409904 5 Li s 131 1.381855 7 Li s - 9 -1.090832 1 Li pz 7 1.070907 1 Li px - 84 -1.059084 5 Li dxy 145 1.060323 7 Li dyz - 17 -0.963701 1 Li pz 15 0.949390 1 Li px + 33 3.388640 2 H s 10 3.127704 1 Li s + 14 3.011851 1 Li s 69 -2.566554 5 Li s + 127 -2.188723 7 Li s 53 2.062839 4 H s + 73 -2.044799 5 Li s 98 -1.937574 6 Li s + 114 1.460739 6 Li dxz 131 -1.239011 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.093917D-01 - MO Center= 1.2D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.083420D-01 + MO Center= -6.0D-01, -1.0D+00, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.354748 1 Li s 53 2.917621 4 H s - 33 2.883983 2 H s 14 2.685095 1 Li s - 69 -2.449808 5 Li s 127 -2.458602 7 Li s - 98 -2.022918 6 Li s 131 -1.721235 7 Li s - 73 -1.707501 5 Li s 114 1.480557 6 Li dxz + 53 3.287950 4 H s 131 -1.995430 7 Li s + 33 -1.844624 2 H s 127 -1.335558 7 Li s + 7 -1.196062 1 Li px 73 1.143696 5 Li s + 145 -1.111739 7 Li dyz 9 1.095717 1 Li pz + 17 1.078402 1 Li pz 15 -1.012310 1 Li px - Vector 71 Occ=0.000000D+00 E= 2.233309D-01 - MO Center= -3.0D-02, -1.1D+00, -3.5D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.231877D-01 + MO Center= -3.2D-02, -1.0D+00, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.441405 6 Li s 102 -3.313259 6 Li s - 10 2.442328 1 Li s 69 -2.327550 5 Li s - 127 -2.330041 7 Li s 131 1.655464 7 Li s - 73 1.646724 5 Li s 33 -1.172441 2 H s - 53 -1.178223 4 H s 72 -1.066989 5 Li pz + 98 4.494641 6 Li s 102 -2.733004 6 Li s + 10 2.533612 1 Li s 69 -2.430143 5 Li s + 127 -2.429876 7 Li s 131 1.335402 7 Li s + 73 1.328136 5 Li s 99 -1.167517 6 Li px + 101 -1.147754 6 Li pz 72 -1.136265 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.398932D-01 - MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 9.9D+00 + Vector 72 Occ=0.000000D+00 E= 2.433619D-01 + MO Center= -6.2D-01, -1.4D+00, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.901079 4 H s 32 1.883302 2 H s - 53 -1.882919 4 H s 33 1.833807 2 H s - 131 1.430072 7 Li s 73 -1.399249 5 Li s - 24 1.358970 1 Li dxx 29 -1.349051 1 Li dzz - 127 -1.069613 7 Li s 69 1.042873 5 Li s + 32 2.043627 2 H s 52 -2.050755 4 H s + 53 -1.911550 4 H s 33 1.878850 2 H s + 131 1.741903 7 Li s 73 -1.709084 5 Li s + 127 -1.514260 7 Li s 69 1.484137 5 Li s + 24 1.340322 1 Li dxx 29 -1.328948 1 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.419337D-01 - MO Center= -3.4D-02, -1.2D+00, -4.1D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.439222D-01 + MO Center= -1.0D-01, -1.2D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.615218 1 Li s 98 -5.633518 6 Li s - 33 4.379605 2 H s 53 4.336908 4 H s - 102 -2.111090 6 Li s 73 -2.038698 5 Li s - 131 -2.039867 7 Li s 6 -1.545032 1 Li s - 32 1.431912 2 H s 52 1.406739 4 H s + 14 6.773963 1 Li s 98 -5.449767 6 Li s + 33 4.061955 2 H s 53 4.028606 4 H s + 102 -2.647194 6 Li s 131 -1.886252 7 Li s + 73 -1.875112 5 Li s 6 -1.670404 1 Li s + 99 1.412044 6 Li px 101 1.395861 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.565692D-01 - MO Center= 1.3D-01, -7.4D-01, 1.4D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.546111D-01 + MO Center= -1.1D-01, -7.2D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.621097 5 Li s 127 -2.633382 7 Li s - 33 1.882058 2 H s 73 -1.866806 5 Li s - 131 1.850159 7 Li s 53 -1.837132 4 H s - 87 -1.149251 5 Li dyz 142 1.153704 7 Li dxy - 116 1.063624 6 Li dyz 113 -1.052718 6 Li dxy + 69 2.257402 5 Li s 127 -2.267272 7 Li s + 33 1.577197 2 H s 53 -1.553191 4 H s + 73 -1.497583 5 Li s 131 1.490865 7 Li s + 116 0.976058 6 Li dyz 113 -0.964824 6 Li dxy + 128 -0.957269 7 Li px 72 0.950998 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.756300D-01 - MO Center= -2.9D-01, -9.1D-01, -3.0D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.776806D-01 + MO Center= -1.4D-01, -9.5D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.939247 1 Li s 10 -3.765956 1 Li s - 131 -3.704695 7 Li s 73 -3.663726 5 Li s - 32 3.634011 2 H s 52 3.647876 4 H s - 33 2.892974 2 H s 53 2.902974 4 H s - 94 -2.288949 6 Li s 68 -1.543498 5 Li pz + 14 7.791651 1 Li s 52 3.845376 4 H s + 32 3.824106 2 H s 131 -3.826450 7 Li s + 73 -3.757089 5 Li s 10 -3.714872 1 Li s + 53 3.173599 4 H s 33 3.151701 2 H s + 94 -2.734202 6 Li s 68 -1.670353 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.836987D-01 - MO Center= -4.1D-01, -9.1D-01, -4.2D-01, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.851167D-01 + MO Center= -4.8D-01, -9.3D-01, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.843775 1 Li s 102 -5.499607 6 Li s - 33 -2.905845 2 H s 53 -2.909083 4 H s - 10 2.679781 1 Li s 94 1.939842 6 Li s - 73 -1.895887 5 Li s 131 -1.872019 7 Li s - 65 1.469407 5 Li s 123 1.457971 7 Li s + 14 10.656717 1 Li s 102 -6.403168 6 Li s + 33 -2.735573 2 H s 53 -2.742732 4 H s + 73 -2.306759 5 Li s 131 -2.284855 7 Li s + 10 2.037679 1 Li s 94 1.945101 6 Li s + 98 1.487765 6 Li s 95 -1.457801 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.064210D-01 - MO Center= -2.4D-01, -7.2D-01, 1.7D-02, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 3.062287D-01 + MO Center= 2.8D-02, -5.2D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.446432 5 Li s 131 -7.351245 7 Li s - 32 -5.175133 2 H s 52 4.902367 4 H s - 53 3.591198 4 H s 33 -3.555709 2 H s - 95 -3.038642 6 Li px 123 2.998919 7 Li s - 65 -2.611200 5 Li s 97 2.293041 6 Li pz + 102 7.208269 6 Li s 10 7.104598 1 Li s + 14 -6.743182 1 Li s 94 -4.069924 6 Li s + 98 -3.825955 6 Li s 95 3.335554 6 Li px + 7 3.091421 1 Li px 9 3.103082 1 Li pz + 6 2.995092 1 Li s 97 3.005929 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.066651D-01 - MO Center= 1.8D-01, -5.1D-01, -1.0D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.071229D-01 + MO Center= -1.0D-01, -7.3D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.939022 6 Li s 10 6.486282 1 Li s - 14 -6.261270 1 Li s 94 -4.014029 6 Li s - 98 -3.672764 6 Li s 97 3.327961 6 Li pz - 7 2.915997 1 Li px 9 2.769823 1 Li pz - 95 2.732856 6 Li px 6 2.670684 1 Li s + 73 7.993476 5 Li s 131 -7.976300 7 Li s + 52 4.880118 4 H s 32 -4.844989 2 H s + 33 -3.569987 2 H s 53 3.474496 4 H s + 65 -2.947155 5 Li s 97 2.778127 6 Li pz + 123 2.776603 7 Li s 95 -2.466618 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.224730D-01 - MO Center= -1.6D-01, 1.6D+00, -1.3D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.246829D-01 + MO Center= -2.0D-01, 1.5D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.148474 1 Li s 131 -2.759263 7 Li s - 73 -2.718153 5 Li s 10 -2.343711 1 Li s - 65 2.325823 5 Li s 123 2.337375 7 Li s - 127 1.962918 7 Li s 69 1.941287 5 Li s - 102 1.650681 6 Li s 42 -1.383849 3 H s + 131 2.858551 7 Li s 73 2.831505 5 Li s + 14 -2.555130 1 Li s 65 -2.536879 5 Li s + 123 -2.542231 7 Li s 102 -2.440243 6 Li s + 10 2.159221 1 Li s 127 -2.008697 7 Li s + 69 -1.997117 5 Li s 42 1.386930 3 H s - Vector 80 Occ=0.000000D+00 E= 3.352072D-01 - MO Center= -4.2D-02, -4.4D-01, -1.4D-02, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.330610D-01 + MO Center= -6.2D-02, -1.1D-01, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.406650 6 Li s 14 11.670437 1 Li s - 98 3.501055 6 Li s 94 3.187409 6 Li s - 95 -2.592471 6 Li px 97 -2.553219 6 Li pz - 26 -2.494988 1 Li dxz 7 -2.244702 1 Li px - 9 -2.199234 1 Li pz 123 -1.895310 7 Li s + 14 11.778769 1 Li s 102 -11.620194 6 Li s + 98 3.247346 6 Li s 94 3.043518 6 Li s + 95 -2.505314 6 Li px 97 -2.467136 6 Li pz + 26 -2.450056 1 Li dxz 7 -2.231797 1 Li px + 9 -2.166056 1 Li pz 123 -1.827311 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.456529D-01 - MO Center= -4.2D-01, -1.4D-01, -4.1D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.437379D-01 + MO Center= -3.7D-01, -9.7D-02, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.668993 5 Li s 131 -9.663780 7 Li s - 17 2.627687 1 Li pz 15 -2.576612 1 Li px - 9 -2.382088 1 Li pz 65 -2.377539 5 Li s - 123 2.379275 7 Li s 7 2.318489 1 Li px - 32 1.968416 2 H s 52 -1.973090 4 H s + 73 9.458703 5 Li s 131 -9.453997 7 Li s + 9 -2.611303 1 Li pz 17 2.575499 1 Li pz + 7 2.533988 1 Li px 15 -2.524311 1 Li px + 32 2.402894 2 H s 52 -2.395652 4 H s + 65 -2.261473 5 Li s 123 2.264483 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.479376D-01 - MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.480500D-01 + MO Center= -3.7D-01, -5.0D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.808132 1 Li s 73 -2.223933 5 Li s - 131 -2.205492 7 Li s 6 -1.955238 1 Li s - 10 -1.890044 1 Li s 26 1.422514 1 Li dxz - 32 -1.046951 2 H s 52 -1.038956 4 H s - 33 -0.969351 2 H s 53 -0.956283 4 H s + 14 5.867413 1 Li s 131 -2.686603 7 Li s + 73 -2.597733 5 Li s 10 -2.467384 1 Li s + 6 -2.196316 1 Li s 26 1.456798 1 Li dxz + 52 -0.873225 4 H s 32 -0.837529 2 H s + 27 0.826080 1 Li dyy 87 -0.766769 5 Li dyz - Vector 83 Occ=0.000000D+00 E= 3.610684D-01 - MO Center= -6.4D-01, -7.9D-01, -6.5D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.630811D-01 + MO Center= -7.2D-01, -8.5D-01, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.679537 7 Li s 73 1.652455 5 Li s - 69 1.445351 5 Li s 127 -1.437709 7 Li s - 32 1.335128 2 H s 52 -1.339949 4 H s - 33 1.221465 2 H s 53 -1.220422 4 H s - 13 1.083682 1 Li pz 11 -1.069900 1 Li px + 127 -1.590832 7 Li s 69 1.571465 5 Li s + 28 1.295422 1 Li dyz 25 -1.271092 1 Li dxy + 13 1.118900 1 Li pz 11 -1.105490 1 Li px + 33 0.999439 2 H s 53 -0.992108 4 H s + 32 0.906234 2 H s 52 -0.894476 4 H s - Vector 84 Occ=0.000000D+00 E= 3.677486D-01 - MO Center= -4.8D-01, 7.6D-03, -4.8D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.661174D-01 + MO Center= -5.4D-01, -3.7D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.821594 7 Li s 73 0.790940 5 Li s - 63 0.773955 5 Li py 121 -0.774186 7 Li py - 67 -0.711041 5 Li py 125 0.713621 7 Li py - 71 0.705925 5 Li py 129 -0.708633 7 Li py - 68 -0.625897 5 Li pz 124 0.611146 7 Li px + 63 0.746966 5 Li py 121 -0.746511 7 Li py + 67 -0.692368 5 Li py 125 0.691583 7 Li py + 126 -0.687415 7 Li pz 66 0.683046 5 Li px + 71 0.625872 5 Li py 129 -0.628539 7 Li py + 9 -0.528265 1 Li pz 68 -0.514879 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.740917D-01 - MO Center= -1.9D-01, -8.6D-01, -1.8D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.735815D-01 + MO Center= -2.2D-01, -7.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.605003 1 Li s 102 -2.503157 6 Li s - 98 -1.808093 6 Li s 32 1.576033 2 H s - 94 -1.576922 6 Li s 52 1.566241 4 H s - 6 1.195295 1 Li s 10 1.198519 1 Li s - 73 -1.049059 5 Li s 131 -1.037450 7 Li s + 14 3.837892 1 Li s 102 -2.646573 6 Li s + 98 -1.568885 6 Li s 32 1.511157 2 H s + 52 1.490354 4 H s 10 1.337962 1 Li s + 6 1.289935 1 Li s 94 -1.120162 6 Li s + 124 -0.911654 7 Li px 68 -0.893817 5 Li pz - Vector 86 Occ=0.000000D+00 E= 3.809814D-01 - MO Center= -5.0D-01, -6.9D-01, -5.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.807513D-01 + MO Center= -4.3D-01, -3.0D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.497776 1 Li s 10 -4.289442 1 Li s - 131 -3.581103 7 Li s 73 -3.552437 5 Li s - 6 -2.669629 1 Li s 102 -2.664718 6 Li s - 127 2.067384 7 Li s 69 2.052011 5 Li s - 33 -1.933263 2 H s 53 -1.936634 4 H s + 14 9.454415 1 Li s 10 -3.671741 1 Li s + 131 -2.971851 7 Li s 73 -2.952079 5 Li s + 102 -2.860354 6 Li s 6 -2.181809 1 Li s + 53 -1.957594 4 H s 33 -1.941201 2 H s + 69 1.719588 5 Li s 127 1.727814 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.843290D-01 - MO Center= 7.7D-02, -6.5D-01, 1.4D-03, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.830973D-01 + MO Center= 8.2D-02, -6.4D-01, -2.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.938483 2 H s 53 -1.916570 4 H s - 9 1.482568 1 Li pz 7 -1.448158 1 Li px - 66 -1.229084 5 Li px 126 1.216367 7 Li pz - 67 -1.120717 5 Li py 125 1.111807 7 Li py - 87 -0.950620 5 Li dyz 142 0.931809 7 Li dxy + 33 1.685105 2 H s 53 -1.647278 4 H s + 9 1.312641 1 Li pz 7 -1.241575 1 Li px + 67 -1.100861 5 Li py 125 1.087574 7 Li py + 66 -1.037510 5 Li px 126 1.029902 7 Li pz + 87 -0.889735 5 Li dyz 142 0.869708 7 Li dxy - Vector 88 Occ=0.000000D+00 E= 3.893326D-01 - MO Center= -2.8D-01, -9.6D-01, -2.2D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.892826D-01 + MO Center= -5.1D-01, -1.1D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.953921 6 Li s 102 -1.788431 6 Li s - 94 1.603643 6 Li s 73 1.312712 5 Li s - 131 1.275859 7 Li s 10 -1.027619 1 Li s - 11 -0.959626 1 Li px 13 -0.930807 1 Li pz - 14 -0.849503 1 Li s 32 -0.797354 2 H s + 14 4.843506 1 Li s 73 -3.150147 5 Li s + 131 -3.100845 7 Li s 98 -2.339413 6 Li s + 94 -2.248922 6 Li s 102 1.589631 6 Li s + 115 1.336522 6 Li dyy 16 1.202821 1 Li py + 117 1.139912 6 Li dzz 112 1.111354 6 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.981574D-01 - MO Center= -3.9D-01, -4.6D-01, -3.9D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.021291D-01 + MO Center= -3.1D-01, -9.5D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.455471 1 Li s 73 -4.290313 5 Li s - 131 -4.268142 7 Li s 26 -2.656807 1 Li dxz - 10 -2.567006 1 Li s 6 -2.520642 1 Li s - 7 -1.375199 1 Li px 9 -1.329361 1 Li pz - 114 1.215611 6 Li dxz 125 1.185069 7 Li py + 14 10.174724 1 Li s 131 -4.031951 7 Li s + 73 -3.596867 5 Li s 10 -3.255441 1 Li s + 6 -2.837278 1 Li s 26 -2.770077 1 Li dxz + 102 -2.325403 6 Li s 7 -1.580283 1 Li px + 29 1.274112 1 Li dzz 114 1.275942 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.076645D-01 - MO Center= -9.0D-03, -6.9D-01, -1.8D-02, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.028719D-01 + MO Center= -1.4D-01, -7.0D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.019500 6 Li px 97 -2.017257 6 Li pz - 32 1.917538 2 H s 52 -1.895792 4 H s - 9 1.838703 1 Li pz 7 -1.790572 1 Li px - 66 -1.724861 5 Li px 126 1.727572 7 Li pz - 73 1.589619 5 Li s 83 1.562396 5 Li dxx + 9 2.481472 1 Li pz 73 2.434806 5 Li s + 7 -2.171244 1 Li px 95 1.923392 6 Li px + 66 -1.840880 5 Li px 83 1.828954 5 Li dxx + 126 1.833652 7 Li pz 97 -1.756681 6 Li pz + 146 -1.764556 7 Li dzz 52 -1.599876 4 H s - Vector 91 Occ=0.000000D+00 E= 4.122795D-01 - MO Center= 8.1D-01, -1.4D+00, 8.0D-01, r^2= 7.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.121797D-01 + MO Center= 7.4D-01, -1.3D+00, 7.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.618636 6 Li s 96 -1.564948 6 Li py - 26 -1.431284 1 Li dxz 95 -1.428999 6 Li px - 97 -1.435719 6 Li pz 52 -1.285527 4 H s - 32 -1.267688 2 H s 53 -1.225095 4 H s - 33 -1.216851 2 H s 92 1.136367 6 Li py + 26 1.613032 1 Li dxz 96 1.528568 6 Li py + 6 1.394529 1 Li s 95 1.333931 6 Li px + 97 1.315664 6 Li pz 102 -1.304850 6 Li s + 32 1.191675 2 H s 53 1.182616 4 H s + 33 1.173737 2 H s 52 1.169115 4 H s - Vector 92 Occ=0.000000D+00 E= 4.230030D-01 - MO Center= -6.4D-01, -1.4D+00, -6.5D-01, r^2= 9.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.255106D-01 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.310022 1 Li s 73 -2.552304 5 Li s - 131 -2.524479 7 Li s 7 2.272991 1 Li px - 9 2.199191 1 Li pz 26 2.190995 1 Li dxz - 95 2.141098 6 Li px 97 2.088172 6 Li pz - 114 -1.933445 6 Li dxz 8 -1.685412 1 Li py + 14 6.318905 1 Li s 7 2.517718 1 Li px + 26 2.459942 1 Li dxz 9 2.442141 1 Li pz + 73 -2.406226 5 Li s 131 -2.377095 7 Li s + 95 2.344114 6 Li px 97 2.265867 6 Li pz + 114 -2.124878 6 Li dxz 112 -1.649097 6 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.319412D-01 - MO Center= -8.7D-02, -2.5D-01, -8.5D-02, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.312227D-01 + MO Center= -4.7D-02, -4.5D-01, -3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.225516 1 Li pz 7 3.148409 1 Li px - 32 2.692144 2 H s 52 -2.675819 4 H s - 65 1.944588 5 Li s 123 -1.933523 7 Li s - 83 -1.860223 5 Li dxx 146 1.859567 7 Li dzz - 69 1.753543 5 Li s 127 -1.746829 7 Li s + 9 -3.190481 1 Li pz 32 3.136847 2 H s + 52 -3.131392 4 H s 7 3.094066 1 Li px + 97 -1.832311 6 Li pz 95 1.767104 6 Li px + 65 1.682911 5 Li s 69 1.679985 5 Li s + 123 -1.675304 7 Li s 127 -1.675358 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.421349D-01 - MO Center= -1.7D-01, -2.0D-01, -1.8D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.430097D-01 + MO Center= -1.7D-01, -3.6D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.132333 1 Li s 52 -3.541020 4 H s - 32 -3.501928 2 H s 73 -2.952507 5 Li s - 131 -2.962255 7 Li s 112 2.281271 6 Li dxx - 117 2.281470 6 Li dzz 95 -1.938681 6 Li px - 97 -1.920755 6 Li pz 146 1.734741 7 Li dzz + 14 7.487694 1 Li s 52 -3.738533 4 H s + 32 -3.701884 2 H s 73 -2.909112 5 Li s + 131 -2.921045 7 Li s 112 2.323169 6 Li dxx + 117 2.317750 6 Li dzz 95 -2.002074 6 Li px + 97 -1.972390 6 Li pz 146 1.665493 7 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.687681D-01 - MO Center= -1.4D-01, 7.4D-02, -1.9D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.670336D-01 + MO Center= -1.2D-01, 1.7D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.338400 4 H s 32 3.181330 2 H s - 24 -2.851482 1 Li dxx 29 -2.818132 1 Li dzz - 6 2.660498 1 Li s 7 -2.411612 1 Li px - 9 -2.339762 1 Li pz 114 1.664073 6 Li dxz - 27 -1.588847 1 Li dyy 102 1.581041 6 Li s + 52 3.173181 4 H s 32 2.921552 2 H s + 24 -2.873810 1 Li dxx 29 -2.830733 1 Li dzz + 6 2.621232 1 Li s 7 -2.369952 1 Li px + 9 -2.265100 1 Li pz 114 1.647869 6 Li dxz + 27 -1.627579 1 Li dyy 102 1.406169 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.707600D-01 - MO Center= 2.7D-02, 1.5D-01, 6.9D-02, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.676452D-01 + MO Center= 6.2D-02, 4.7D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.507146 2 H s 52 -4.391246 4 H s - 131 -2.443266 7 Li s 73 2.429373 5 Li s - 33 -1.905094 2 H s 53 1.907281 4 H s - 69 -1.601201 5 Li s 127 1.598246 7 Li s - 9 -1.573768 1 Li pz 7 1.477107 1 Li px + 32 4.181044 2 H s 52 -3.989744 4 H s + 131 -2.624632 7 Li s 73 2.577132 5 Li s + 33 -2.080300 2 H s 53 2.055006 4 H s + 69 -1.722224 5 Li s 127 1.728262 7 Li s + 9 -1.330495 1 Li pz 7 1.192524 1 Li px - Vector 97 Occ=0.000000D+00 E= 4.922478D-01 - MO Center= 2.4D-01, 7.6D-01, 2.5D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.912448D-01 + MO Center= 2.2D-01, 6.2D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.350401 7 Li s 73 2.311251 5 Li s - 68 -1.627999 5 Li pz 124 1.615852 7 Li px - 32 -1.365662 2 H s 52 1.318398 4 H s - 7 1.276266 1 Li px 88 -1.272725 5 Li dzz - 141 1.272693 7 Li dxx 9 -1.233155 1 Li pz + 131 -2.322396 7 Li s 73 2.285097 5 Li s + 68 -1.690341 5 Li pz 124 1.681486 7 Li px + 32 -1.553187 2 H s 52 1.492263 4 H s + 88 -1.330206 5 Li dzz 141 1.327922 7 Li dxx + 7 1.296132 1 Li px 9 -1.268171 1 Li pz - Vector 98 Occ=0.000000D+00 E= 5.034128D-01 - MO Center= 1.2D-01, 1.5D+00, 1.2D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.062094D-01 + MO Center= 1.3D-01, 1.6D+00, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.524505 1 Li s 95 2.219787 6 Li px - 97 2.194221 6 Li pz 102 -1.994275 6 Li s - 10 -1.883862 1 Li s 42 1.874903 3 H s - 112 -1.849103 6 Li dxx 117 -1.840366 6 Li dzz - 149 -1.604945 8 H s 150 1.455760 8 H s + 14 3.488513 1 Li s 95 2.208089 6 Li px + 97 2.180138 6 Li pz 10 -2.083380 1 Li s + 102 -2.063373 6 Li s 42 1.930368 3 H s + 112 -1.688015 6 Li dxx 117 -1.675031 6 Li dzz + 149 -1.619993 8 H s 150 1.554785 8 H s + + Vector 99 Occ=0.000000D+00 E= 5.176247D-01 + MO Center= 1.5D-01, 9.6D-01, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.801265 6 Li s 14 -4.915918 1 Li s + 33 3.343691 2 H s 53 3.356413 4 H s + 98 -3.265049 6 Li s 149 2.300525 8 H s + 43 2.093047 3 H s 42 -2.077553 3 H s + 8 2.022602 1 Li py 52 -1.919503 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.583484D-01 + MO Center= 5.3D-03, 3.7D-01, -2.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.409918 6 Li s 14 6.310360 1 Li s + 98 -3.811727 6 Li s 53 3.052731 4 H s + 33 3.012882 2 H s 10 2.590861 1 Li s + 150 2.549654 8 H s 42 2.524418 3 H s + 43 -2.508502 3 H s 149 -2.441996 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.676150D-01 + MO Center= -5.9D-01, -1.2D+00, -5.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.599474 1 Li pz 7 2.509864 1 Li px + 33 2.105611 2 H s 53 -2.022618 4 H s + 123 1.893622 7 Li s 65 -1.853446 5 Li s + 32 -1.834279 2 H s 52 1.799105 4 H s + 28 -1.450084 1 Li dyz 25 1.429047 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.926692D-01 + MO Center= -6.6D-03, -7.4D-01, -1.3D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.670956 6 Li s 102 3.083740 6 Li s + 6 2.810753 1 Li s 131 -2.530399 7 Li s + 73 -2.512197 5 Li s 29 -2.204344 1 Li dzz + 14 2.191150 1 Li s 24 -2.186982 1 Li dxx + 112 -2.015228 6 Li dxx 117 -2.005017 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.340699D-01 + MO Center= 3.3D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.427030 4 H s 32 3.289638 2 H s + 65 1.308436 5 Li s 123 -1.224125 7 Li s + 97 -1.015019 6 Li pz 69 -0.909763 5 Li s + 95 0.902875 6 Li px 33 -0.897343 2 H s + 53 0.888136 4 H s 127 0.888058 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.399611D-01 + MO Center= 9.1D-02, -9.8D-01, 2.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.977907 6 Li s 32 -2.079320 2 H s + 52 -1.826538 4 H s 14 1.631690 1 Li s + 10 1.563738 1 Li s 98 -1.393442 6 Li s + 123 1.353254 7 Li s 65 1.223362 5 Li s + 95 -1.197748 6 Li px 97 -1.113770 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.750311D-01 + MO Center= -1.5D-01, -1.3D+00, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.581945 1 Li pz 7 2.552185 1 Li px + 32 2.215342 2 H s 52 -2.178420 4 H s + 24 1.445014 1 Li dxx 29 -1.449930 1 Li dzz + 25 1.076574 1 Li dxy 28 -1.079784 1 Li dyz + 65 -0.944256 5 Li s 126 -0.948314 7 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.048900D-01 + MO Center= 1.6D-01, 1.0D+00, 1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.877940 1 Li s 102 -1.243729 6 Li s + 32 1.088831 2 H s 52 1.091988 4 H s + 7 -0.901894 1 Li px 9 -0.905850 1 Li pz + 6 -0.884008 1 Li s 94 0.825671 6 Li s + 53 -0.567370 4 H s 33 -0.555756 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.080816D-01 + MO Center= 1.1D-01, -8.3D-01, 1.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.180138 7 Li s 65 1.162695 5 Li s + 131 0.929381 7 Li s 127 -0.918270 7 Li s + 69 0.912547 5 Li s 73 -0.909143 5 Li s + 32 0.832660 2 H s 52 -0.817589 4 H s + 9 -0.705151 1 Li pz 7 0.688668 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.189883D-01 + MO Center= 1.5D-01, 8.1D-01, 8.8D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.004151 4 H s 32 1.928544 2 H s + 65 -1.541247 5 Li s 123 -1.476000 7 Li s + 98 1.402348 6 Li s 53 -1.004053 4 H s + 33 -0.991679 2 H s 102 -0.735156 6 Li s + 87 0.631505 5 Li dyz 10 -0.608614 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.294426D-01 + MO Center= 3.9D-01, 2.9D+00, 4.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.827394 3 H pz 47 0.820634 3 H px + 156 0.823477 8 H pz 154 -0.817720 8 H px + 52 -0.742571 4 H s 32 0.700505 2 H s + 7 0.434370 1 Li px 9 -0.426905 1 Li pz + 131 -0.253123 7 Li s 24 0.241286 1 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.379990D-01 + MO Center= 3.8D-01, 2.7D+00, 3.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.502471 6 Li s 10 -1.359244 1 Li s + 155 1.139129 8 H py 48 -1.111616 3 H py + 94 1.012709 6 Li s 102 -0.990633 6 Li s + 14 0.775625 1 Li s 95 -0.643220 6 Li px + 97 -0.619127 6 Li pz 43 0.482022 3 H s + + Vector 111 Occ=0.000000D+00 E= 8.785246D-01 + MO Center= 1.2D-01, -5.2D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.003712 6 Li s 33 1.394486 2 H s + 53 1.383911 4 H s 32 -1.052014 2 H s + 115 -1.041929 6 Li dyy 52 -1.009268 4 H s + 65 -0.985100 5 Li s 123 -0.971943 7 Li s + 127 -0.677646 7 Li s 69 -0.669600 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078205D+00 + MO Center= -6.2D-01, -6.5D-02, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.646386 7 Li dxy 81 -0.635792 5 Li dyz + 77 0.616639 5 Li dxx 140 -0.614371 7 Li dzz + 78 -0.492352 5 Li dxy 139 0.490110 7 Li dyz + 52 0.411368 4 H s 32 -0.409254 2 H s + 138 0.402203 7 Li dyy 80 -0.397454 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.088022D+00 + MO Center= -8.5D-01, -6.6D-02, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.016844 1 Li s 6 -0.909285 1 Li s + 98 -0.896316 6 Li s 10 0.888841 1 Li s + 137 -0.874287 7 Li dxz 139 -0.787320 7 Li dyz + 79 -0.734041 5 Li dxz 73 -0.672342 5 Li s + 131 -0.672528 7 Li s 78 -0.642093 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.088811D+00 + MO Center= -3.7D-01, -6.2D-02, -8.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.010220 5 Li dxz 78 0.983144 5 Li dxy + 139 -0.910988 7 Li dyz 137 -0.881177 7 Li dxz + 53 -0.674301 4 H s 33 0.657191 2 H s + 84 -0.509999 5 Li dxy 85 -0.499831 5 Li dxz + 145 0.469725 7 Li dyz 65 0.450073 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.090830D+00 + MO Center= -5.5D-01, -1.1D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.323882 1 Li s 78 -1.022398 5 Li dxy + 139 -0.988136 7 Li dyz 73 -0.894582 5 Li s + 131 -0.889534 7 Li s 10 0.755898 1 Li s + 69 -0.581360 5 Li s 127 -0.581685 7 Li s + 84 0.564625 5 Li dxy 98 -0.554706 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.123043D+00 + MO Center= -5.3D-01, -1.6D-01, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.207218 2 H s 33 1.199058 2 H s + 52 -1.203483 4 H s 53 -1.195440 4 H s + 97 -0.885899 6 Li pz 95 0.877587 6 Li px + 80 -0.635572 5 Li dyy 138 0.637435 7 Li dyy + 82 0.593823 5 Li dzz 135 -0.584192 7 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.127232D+00 + MO Center= -4.9D-01, -2.7D-01, -5.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.681519 1 Li s 98 -2.601906 6 Li s + 10 2.334025 1 Li s 65 -1.601134 5 Li s + 123 -1.538403 7 Li s 27 -1.407106 1 Li dyy + 53 1.324462 4 H s 33 1.304965 2 H s + 69 -0.973960 5 Li s 24 -0.961813 1 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.135311D+00 + MO Center= -1.3D-01, -6.6D-01, -1.1D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.962693 7 Li s 65 2.944377 5 Li s + 73 -1.683835 5 Li s 131 1.673553 7 Li s + 127 -1.207694 7 Li s 69 1.196467 5 Li s + 32 0.945596 2 H s 33 0.928827 2 H s + 52 -0.904065 4 H s 53 -0.877958 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.139612D+00 + MO Center= -3.0D-02, -8.2D-01, -1.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.568768 6 Li s 65 2.226174 5 Li s + 123 2.209324 7 Li s 6 -1.977759 1 Li s + 115 -1.466712 6 Li dyy 10 -1.442036 1 Li s + 98 1.317447 6 Li s 33 -0.920096 2 H s + 53 -0.911304 4 H s 106 -0.858734 6 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.143688D+00 + MO Center= -1.6D-02, -7.2D-01, 9.7D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.932769 1 Li s 6 2.417873 1 Li s + 33 -1.895192 2 H s 53 -1.893390 4 H s + 102 -1.271817 6 Li s 14 -1.225172 1 Li s + 131 1.181198 7 Li s 73 1.143511 5 Li s + 52 -1.010676 4 H s 32 -0.999909 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.145419D+00 + MO Center= -5.3D-01, -2.1D-01, -5.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.004965 1 Li pz 7 0.993273 1 Li px + 78 0.860600 5 Li dxy 139 -0.851891 7 Li dyz + 84 -0.810886 5 Li dxy 145 0.803903 7 Li dyz + 53 -0.799421 4 H s 85 0.744033 5 Li dxz + 33 0.739964 2 H s 143 -0.723320 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.162622D+00 + MO Center= 4.1D-01, -1.3D+00, 4.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.801122 1 Li s 14 -1.548825 1 Li s + 107 1.001741 6 Li dxy 110 0.969554 6 Li dyz + 98 0.938876 6 Li s 108 0.814537 6 Li dxz + 113 -0.807901 6 Li dxy 116 -0.787851 6 Li dyz + 27 -0.741414 1 Li dyy 10 0.680672 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.168416D+00 + MO Center= -4.8D-01, -1.4D+00, -4.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.509803 6 Li s 6 1.433541 1 Li s + 112 -1.111921 6 Li dxx 117 -1.097237 6 Li dzz + 108 1.010927 6 Li dxz 65 -0.853236 5 Li s + 21 -0.840994 1 Li dyy 123 -0.832569 7 Li s + 19 -0.763634 1 Li dxy 22 -0.750071 1 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.179605D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.399392 6 Li dyz 107 1.363797 6 Li dxy + 33 1.086997 2 H s 53 -1.077168 4 H s + 32 0.974146 2 H s 52 -0.976782 4 H s + 123 0.959683 7 Li s 65 -0.949316 5 Li s + 73 -0.919265 5 Li s 131 0.917154 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.194933D+00 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.678368 6 Li s 6 -3.450926 1 Li s + 123 -2.288747 7 Li s 65 -2.263328 5 Li s + 98 1.878457 6 Li s 102 -1.674554 6 Li s + 115 -1.511090 6 Li dyy 26 -1.459633 1 Li dxz + 114 1.441624 6 Li dxz 27 1.272552 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.200814D+00 + MO Center= -3.5D-01, -1.4D+00, -3.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.956402 1 Li s 94 -1.363945 6 Li s + 19 -0.921735 1 Li dxy 32 0.912866 2 H s + 52 0.908583 4 H s 22 -0.898011 1 Li dyz + 98 0.732920 6 Li s 107 0.700391 6 Li dxy + 110 0.687194 6 Li dyz 33 -0.656115 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.225247D+00 + MO Center= -8.6D-01, -1.4D+00, -8.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.441994 5 Li s 123 -1.374651 7 Li s + 33 1.198889 2 H s 32 -1.192353 2 H s + 52 1.189740 4 H s 53 -1.190787 4 H s + 73 -1.034700 5 Li s 131 1.024834 7 Li s + 28 0.836542 1 Li dyz 9 0.810479 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.252722D+00 + MO Center= -7.5D-01, -1.2D+00, -7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.982944 6 Li s 6 -2.185505 1 Li s + 123 -1.675929 7 Li s 65 -1.635686 5 Li s + 20 1.544464 1 Li dxz 10 -1.177906 1 Li s + 112 -1.148311 6 Li dxx 115 -1.144589 6 Li dyy + 117 -1.144274 6 Li dzz 26 -1.137633 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.281721D+00 + MO Center= -9.0D-01, -1.2D+00, -8.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.045750 5 Li s 123 -3.052293 7 Li s + 28 1.525033 1 Li dyz 25 -1.503963 1 Li dxy + 9 1.399548 1 Li pz 7 -1.367340 1 Li px + 22 -1.234742 1 Li dyz 19 1.216944 1 Li dxy + 73 -1.083028 5 Li s 131 1.082941 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.317754D+00 + MO Center= 3.0D-01, 2.4D+00, 3.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.916673 3 H s 148 -5.912182 8 H s + 65 -2.701653 5 Li s 123 -2.658380 7 Li s + 47 2.579627 3 H px 49 2.575911 3 H pz + 154 2.579471 8 H px 156 2.575734 8 H pz + 102 -1.603145 6 Li s 14 1.313118 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.351828D+00 + MO Center= 2.0D-01, -4.1D-01, 1.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.439473 8 H s 41 2.425714 3 H s + 14 1.739353 1 Li s 47 1.077354 3 H px + 49 1.075448 3 H pz 154 1.069256 8 H px + 156 1.068197 8 H pz 102 -1.035503 6 Li s + 98 -1.013751 6 Li s 81 0.798539 5 Li dyz + + Vector 132 Occ=0.000000D+00 E= 1.412404D+00 + MO Center= 2.1D-01, -9.9D-01, 2.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.660230 5 Li s 123 -6.618288 7 Li s + 83 -2.433206 5 Li dxx 146 2.425477 7 Li dzz + 86 -2.335368 5 Li dyy 144 2.321086 7 Li dyy + 88 -2.244455 5 Li dzz 141 2.229437 7 Li dxx + 82 -1.345855 5 Li dzz 135 1.343401 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450338D+00 + MO Center= -5.4D-01, -3.0D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.905048 7 Li s 65 13.711843 5 Li s + 6 8.525885 1 Li s 94 5.941556 6 Li s + 141 -4.799063 7 Li dxx 88 -4.738549 5 Li dzz + 144 -4.647879 7 Li dyy 146 -4.664150 7 Li dzz + 83 -4.593766 5 Li dxx 86 -4.586444 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= -4.6D-01, -2.0D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.409380 5 Li s 123 -14.249121 7 Li s + 88 -4.822052 5 Li dzz 141 4.765072 7 Li dxx + 86 -4.702457 5 Li dyy 83 -4.661192 5 Li dxx + 144 4.645533 7 Li dyy 146 4.608099 7 Li dzz + 77 -2.548893 5 Li dxx 140 2.519284 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.521666D+00 + MO Center= 4.8D-01, -1.2D+00, 4.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.234839 6 Li s 6 8.696716 1 Li s + 65 -6.921075 5 Li s 123 -6.925631 7 Li s + 112 -6.687615 6 Li dxx 117 -6.678945 6 Li dzz + 115 -6.262024 6 Li dyy 109 -3.421429 6 Li dyy + 90 -3.338403 6 Li s 27 -3.103706 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.564651D+00 + MO Center= -4.7D-01, -1.4D+00, -4.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.726469 1 Li s 94 -10.564204 6 Li s + 24 -7.110706 1 Li dxx 29 -7.106401 1 Li dzz + 27 -6.496679 1 Li dyy 112 4.213362 6 Li dxx + 117 4.193281 6 Li dzz 65 -3.945022 5 Li s + 123 -3.962116 7 Li s 21 -3.518746 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.239110D+00 + MO Center= 4.4D-01, 3.2D+00, 4.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.848905 1 Li s 73 -1.695916 5 Li s + 131 -1.700965 7 Li s 148 1.618971 8 H s + 41 1.290253 3 H s 147 -1.164389 8 H s + 149 -1.110281 8 H s 42 -1.086380 3 H s + 40 -1.077398 3 H s 65 -0.730133 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.352543D+00 + MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.114277 6 Li s 41 3.680721 3 H s + 148 -3.495708 8 H s 14 -2.795343 1 Li s + 42 -2.152543 3 H s 149 1.986076 8 H s + 43 1.693074 3 H s 150 -1.575273 8 H s + 40 -1.136065 3 H s 147 1.012431 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.362030D+00 + MO Center= 1.9D-01, -1.1D+00, 1.6D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.915173 4 H s 32 2.882932 2 H s + 51 -1.961871 4 H s 31 -1.941371 2 H s + 53 -1.870848 4 H s 33 -1.858179 2 H s + 98 1.481358 6 Li s 14 -1.230407 1 Li s + 50 1.148081 4 H s 30 1.135997 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.384286D+00 + MO Center= 1.7D-01, -1.3D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.156325 2 H s 52 -3.123507 4 H s + 31 -2.012926 2 H s 51 1.991558 4 H s + 33 -1.417383 2 H s 53 1.397848 4 H s + 30 1.173585 2 H s 50 -1.161319 4 H s + 95 0.655154 6 Li px 97 -0.658344 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.217816D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.591853 1 Li s 148 0.575424 8 H s + 41 0.563475 3 H s 44 0.521059 3 H px + 46 0.520198 3 H pz 151 -0.521468 8 H px + 153 -0.520890 8 H pz 47 -0.396092 3 H px + 49 -0.395476 3 H pz 154 0.384989 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540242D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595183 8 H px 153 -0.595829 8 H pz + 44 0.589228 3 H px 46 -0.590182 3 H pz + 127 -0.472878 7 Li s 69 0.467650 5 Li s + 73 -0.437983 5 Li s 131 0.439754 7 Li s + 47 -0.292471 3 H px 49 0.293221 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558432D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.838696 3 H py 152 0.836481 8 H py + 98 -0.627859 6 Li s 102 0.492322 6 Li s + 6 -0.486959 1 Li s 48 -0.424717 3 H py + 155 -0.420892 8 H py 73 -0.401838 5 Li s + 131 -0.397230 7 Li s 14 0.369850 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.727198D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.018974 2 H s 52 -1.022410 4 H s + 35 -0.820999 2 H py 55 0.823377 4 H py + 38 0.551202 2 H py 58 -0.552907 4 H py + 97 -0.335153 6 Li pz 95 0.328097 6 Li px + 56 0.310792 4 H pz 34 -0.301505 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.746194D+00 + MO Center= 1.6D-01, -1.3D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.859328 2 H s 52 0.853798 4 H s + 35 -0.836903 2 H py 55 -0.830350 4 H py + 94 -0.654151 6 Li s 38 0.570788 2 H py + 58 0.566406 4 H py 65 -0.439931 5 Li s + 123 -0.440940 7 Li s 95 0.430057 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.806961D+00 + MO Center= 8.3D-02, -1.3D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.493645 1 Li s 14 -1.061483 1 Li s + 36 -0.863400 2 H pz 54 -0.832107 4 H px + 32 -0.667496 2 H s 102 0.655606 6 Li s + 39 0.647833 2 H pz 52 -0.633475 4 H s + 65 0.632302 5 Li s 57 0.624318 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.816342D+00 + MO Center= 2.0D-01, -1.2D+00, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.914584 4 H s 54 -0.897267 4 H px + 32 0.889775 2 H s 36 0.863915 2 H pz + 7 0.774748 1 Li px 9 -0.762055 1 Li pz + 57 0.678934 4 H px 39 -0.653503 2 H pz + 24 0.378250 1 Li dxx 29 -0.378695 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.825024D+00 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.635989 3 H px 46 -0.636354 3 H pz + 151 -0.630822 8 H px 153 0.631245 8 H pz + 47 -0.463422 3 H px 49 0.463705 3 H pz + 154 0.459764 8 H px 156 -0.460057 8 H pz + 32 -0.252856 2 H s 52 0.254046 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.833767D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.906315 3 H py 152 -0.903157 8 H py + 48 -0.669745 3 H py 98 0.672836 6 Li s + 155 0.666448 8 H py 10 -0.486847 1 Li s + 14 0.318385 1 Li s 102 -0.308730 6 Li s + 6 -0.247818 1 Li s 65 0.240742 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.959143D+00 + MO Center= 5.3D-01, -1.3D+00, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.899366 6 Li s 56 0.947355 4 H pz + 65 -0.869748 5 Li s 59 -0.832301 4 H pz + 34 0.668808 2 H px 37 -0.584193 2 H px + 123 -0.545354 7 Li s 14 0.540899 1 Li s + 115 -0.509269 6 Li dyy 98 -0.479373 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.961561D+00 + MO Center= -2.0D-01, -1.3D+00, 4.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.134098 7 Li s 34 -0.984147 2 H px + 65 -0.894335 5 Li s 37 0.876537 2 H px + 56 0.719249 4 H pz 59 -0.642970 4 H pz + 35 0.362997 2 H py 95 0.347277 6 Li px + 38 -0.326228 2 H py 73 0.312333 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.287997D+00 + MO Center= -3.0D-01, -5.9D-01, -3.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.749378 5 Li s 123 2.729254 7 Li s + 94 2.363578 6 Li s 6 -1.866568 1 Li s + 60 -0.920345 5 Li s 118 -0.913585 7 Li s + 89 -0.744424 6 Li s 61 0.710579 5 Li s + 119 0.705389 7 Li s 88 -0.701118 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.316417D+00 + MO Center= -5.9D-01, -1.0D-01, -5.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.310709 5 Li s 123 -3.320741 7 Li s + 60 -1.137047 5 Li s 118 1.139835 7 Li s + 73 1.039516 5 Li s 131 -1.039347 7 Li s + 61 0.887093 5 Li s 119 -0.889000 7 Li s + 88 -0.876744 5 Li dzz 141 0.879788 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.361167D+00 + MO Center= -5.8D-01, -1.0D+00, -5.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.274611 1 Li s 65 1.638676 5 Li s + 123 1.645703 7 Li s 14 1.345842 1 Li s + 94 -1.260728 6 Li s 1 -1.177698 1 Li s + 2 0.948163 1 Li s 102 -0.890560 6 Li s + 27 -0.836807 1 Li dyy 10 -0.813656 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.395024D+00 + MO Center= 3.6D-01, -1.4D+00, 3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.341910 6 Li s 6 2.659817 1 Li s + 89 -1.284618 6 Li s 90 1.060192 6 Li s + 1 -0.895946 1 Li s 115 -0.878857 6 Li dyy + 112 -0.872825 6 Li dxx 117 -0.872994 6 Li dzz + 106 -0.836662 6 Li dxx 111 -0.836147 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.027007D+00 + MO Center= 4.2D-01, 3.2D+00, 4.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.665553 8 H s 41 1.656371 3 H s + 102 -1.284138 6 Li s 14 1.007001 1 Li s + 47 0.953144 3 H px 49 0.951751 3 H pz + 154 0.951372 8 H px 156 0.950064 8 H pz + 44 -0.829288 3 H px 46 -0.828081 3 H pz alpha - beta orbital overlaps @@ -118532,98 +185849,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.721 0.906 0.752 + overlap 0.926 0.926 1.000 1.000 1.000 0.997 0.998 0.734 0.907 0.760 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.886 0.757 0.859 0.971 0.935 0.888 0.657 0.816 0.621 0.615 + overlap 0.881 0.750 0.855 0.974 0.930 0.889 0.664 0.823 0.622 0.611 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 29 30 - overlap 0.617 0.670 0.852 0.632 0.705 0.553 0.780 0.719 0.950 0.753 + beta 21 25 22 23 26 24 27 29 28 30 + overlap 0.622 0.718 0.894 0.757 0.718 0.720 0.806 0.709 0.949 0.719 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 34 35 36 37 40 38 39 - overlap 0.907 0.933 0.901 0.942 0.736 0.921 0.805 0.654 0.974 0.696 + beta 31 32 33 34 35 36 37 39 38 40 + overlap 0.921 0.898 0.880 0.937 0.725 0.927 0.827 0.622 0.973 0.714 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.975 0.802 0.846 0.817 0.863 0.895 0.693 0.687 0.694 0.978 + beta 41 43 42 46 45 47 44 48 48 51 + overlap 0.960 0.789 0.796 0.789 0.656 0.767 0.720 0.641 0.657 0.971 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 59 58 60 - overlap 0.819 0.941 0.843 0.868 0.871 0.945 0.895 0.956 0.981 0.938 + overlap 0.786 0.937 0.834 0.894 0.874 0.945 0.894 0.954 0.969 0.940 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 63 65 66 67 68 70 69 - overlap 0.943 0.983 0.987 0.951 0.912 0.991 0.914 0.859 0.875 0.982 + beta 62 61 63 64 65 66 67 68 69 70 + overlap 0.976 0.932 0.985 0.946 0.916 0.991 0.920 0.817 0.806 0.952 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 78 77 79 80 - overlap 0.972 0.989 0.986 0.994 0.779 0.794 0.934 0.962 0.925 0.829 + beta 71 72 73 74 76 75 77 78 79 80 + overlap 0.978 0.986 0.988 0.993 0.896 0.926 0.938 0.967 0.909 0.855 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 88 84 86 89 90 - overlap 0.909 0.767 0.910 0.938 0.690 0.898 0.692 0.918 0.841 0.912 + beta 81 82 83 85 84 88 84 86 90 89 + overlap 0.957 0.781 0.943 0.949 0.703 0.795 0.622 0.832 0.859 0.779 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 93 92 94 95 96 97 98 99 100 - overlap 0.933 0.997 0.856 0.863 0.995 0.989 0.991 0.996 0.997 0.997 + overlap 0.918 0.995 0.819 0.839 0.993 0.989 0.991 0.995 0.996 0.997 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.998 0.999 0.997 0.994 0.975 0.990 0.978 0.998 + overlap 0.996 0.997 0.999 0.999 0.995 0.993 0.992 0.990 0.997 0.997 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 122 118 - overlap 0.995 0.760 0.758 0.763 0.693 0.747 0.735 0.775 0.612 0.913 + beta 111 114 115 112 113 117 120 121 119 118 + overlap 0.994 0.846 0.709 0.846 0.674 0.723 0.747 0.760 0.747 0.851 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 124 123 125 127 126 128 130 129 - overlap 0.684 0.579 0.872 0.567 0.740 0.997 0.897 0.983 0.993 0.997 + beta 117 116 124 123 125 126 127 128 130 129 + overlap 0.517 0.779 0.895 0.671 0.851 0.905 0.996 0.984 0.987 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.991 0.985 0.971 0.984 0.935 0.960 1.000 0.998 0.998 1.000 + overlap 0.984 0.991 0.973 0.991 0.945 0.968 1.000 0.995 0.995 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 151 - overlap 1.000 1.000 1.000 0.999 0.999 0.969 0.990 0.972 0.994 0.827 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.994 0.769 0.768 0.995 0.994 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.827 0.998 1.000 0.985 0.983 1.000 + beta 151 152 153 154 155 156 + overlap 0.994 0.998 1.000 0.979 0.978 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.37343592 y = -1.05689279 z = -0.37385858 + x = -0.40354589 y = -1.06122103 z = -0.40362783 moments of inertia (a.u.) ------------------ - 452.313464319828 5.402836708015 142.420427490909 - 5.402836708015 568.254715503472 6.243134446953 - 142.420427490909 6.243134446953 447.548493841639 + 452.587366197809 4.769835648320 141.583049628594 + 4.769835648320 574.624981937916 5.784323020316 + 141.583049628594 5.784323020316 447.821907280086 Multipole analysis of the density --------------------------------- @@ -118632,20 +185949,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.438351 3.590859 0.806160 -3.958668 - 1 0 1 0 -1.011110 4.862023 4.526753 -10.399887 - 1 0 0 1 0.422442 3.558403 0.821931 -3.957893 + 1 1 0 0 0.355743 3.734899 0.901204 -4.280359 + 1 0 1 0 -0.988854 4.929252 4.528023 -10.446129 + 1 0 0 1 0.335420 3.695731 0.915634 -4.275944 - 2 2 0 0 0.523526 -73.420645 -54.522247 128.466419 - 2 1 1 0 -0.326585 -4.296367 -3.268604 7.238386 - 2 1 0 1 -12.716293 23.815337 26.499479 -63.031108 - 2 0 2 0 -10.641865 -76.117617 -69.730119 135.205871 - 2 0 1 1 -0.427391 -4.238975 -3.275592 7.087176 - 2 0 0 2 0.958952 -74.278378 -55.483213 130.720543 + 2 2 0 0 0.875236 -74.240962 -55.213906 130.330103 + 2 1 1 0 -0.421061 -5.045681 -3.859001 8.483622 + 2 1 0 1 -12.742309 23.285289 26.248172 -62.275770 + 2 0 2 0 -10.946559 -75.672926 -69.280116 134.006483 + 2 0 1 1 -0.522622 -4.933250 -3.818344 8.228972 + 2 0 0 2 1.322883 -75.079712 -56.193594 132.596189 Line search: - step= 1.00 grad=-3.5D-04 hess= 6.7D-05 energy= -29.705194 mode=downhill - new step= 2.60 predicted energy= -29.705366 + step= 1.00 grad=-4.0D-04 hess= 7.8D-05 energy= -29.705405 mode=downhill + new step= 2.56 predicted energy= -29.705594 -------- Step 27 @@ -118659,14 +185976,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.06908124 -1.52132333 -1.06128175 - 2 h 1.0000 -0.94965590 -1.30072170 1.27420713 - 3 h 1.0000 0.10104452 3.28067038 0.11625936 - 4 h 1.0000 1.26622766 -1.29046304 -0.98141788 - 5 li 3.0000 1.43645942 -0.07480627 -2.59953931 - 6 li 3.0000 1.10848340 -1.52855510 1.08430973 - 7 li 3.0000 -2.57469150 -0.09192688 1.47644416 - 8 h 1.0000 0.70596014 3.23731805 0.71997803 + 1 li 3.0000 -1.03032215 -1.50896328 -1.02222366 + 2 h 1.0000 -0.98414097 -1.33229403 1.30522277 + 3 h 1.0000 0.14534086 3.28974428 0.15931346 + 4 h 1.0000 1.29405716 -1.32011119 -1.01943156 + 5 li 3.0000 1.37950094 -0.09771591 -2.67110481 + 6 li 3.0000 1.12490776 -1.45163784 1.10159852 + 7 li 3.0000 -2.64814613 -0.11530870 1.41848329 + 8 h 1.0000 0.74354902 3.24647877 0.75710147 Atomic Mass ----------- @@ -118675,13 +185992,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.6559273218 + Effective nuclear repulsion energy (a.u.) 16.6046322906 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -4.1062108209 -10.8149605548 -4.1029255512 + -4.3905376804 -10.6524975575 -4.3795039318 NWChem DFT Module @@ -118715,9 +186032,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -118741,7 +186058,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -118753,6374 +186070,3177 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1902.8 - Time prior to 1st pass: 1902.8 + Time after variat. SCF: 134.8 + Time prior to 1st pass: 134.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7053054436 -4.64D+01 1.99D-04 7.57D-05 1906.8 - 1.10D-04 7.27D-05 - d= 0,ls=0.0,diis 2 -29.7053655991 -6.02D-05 1.34D-04 1.05D-05 1910.7 - 5.17D-05 1.02D-05 - d= 0,ls=0.0,diis 3 -29.7053751152 -9.52D-06 3.47D-05 5.19D-07 1914.7 - 1.17D-05 4.35D-07 - d= 0,ls=0.0,diis 4 -29.7053757441 -6.29D-07 2.43D-05 9.94D-08 1918.5 - 4.27D-06 7.94D-08 - d= 0,ls=0.0,diis 5 -29.7053758697 -1.26D-07 1.41D-05 3.23D-08 1922.5 - 2.57D-06 2.07D-08 - d= 0,ls=0.0,diis 6 -29.7053758711 -1.45D-09 8.20D-06 2.79D-08 1926.4 - 1.04D-06 1.11D-08 + d= 0,ls=0.0,diis 1 -29.7055368713 -4.63D+01 2.82D-04 5.26D-05 135.0 + 1.56D-04 5.02D-05 + d= 0,ls=0.0,diis 2 -29.7055870399 -5.02D-05 1.58D-04 7.90D-06 135.2 + 4.91D-05 7.32D-06 + d= 0,ls=0.0,diis 3 -29.7055934812 -6.44D-06 6.58D-05 9.47D-07 135.5 + 1.08D-05 9.06D-07 + d= 0,ls=0.0,diis 4 -29.7055941742 -6.93D-07 3.04D-05 2.37D-07 135.7 + 4.44D-06 1.64D-07 + d= 0,ls=0.0,diis 5 -29.7055942698 -9.55D-08 2.03D-05 1.59D-07 135.9 + 2.23D-06 5.99D-08 + d= 0,ls=0.0,diis 6 -29.7055946373 -3.68D-07 6.50D-06 1.97D-08 136.2 + 9.93D-07 8.42D-09 - Total DFT energy = -29.705375871139 - One electron energy = -72.079830187693 - Coulomb energy = 31.550606217521 - Exchange-Corr. energy = -5.832079222756 - Nuclear repulsion energy = 16.655927321789 + Total DFT energy = -29.705594637350 + One electron energy = -71.968884697950 + Coulomb energy = 31.490047815894 + Exchange-Corr. energy = -5.831390045867 + Nuclear repulsion energy = 16.604632290573 - Numeric. integr. density = 15.000000076638 + Numeric. integr. density = 15.000010798325 - Total iterative time = 23.6s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782039D+00 - MO Center= -2.6D+00, -9.1D-02, 1.5D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.783033D+00 + MO Center= -2.6D+00, -1.1D-01, 1.4D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587289 7 Li s 119 0.436056 7 Li s + 118 0.587271 7 Li s 119 0.436039 7 Li s + 123 0.090072 7 Li s 73 0.041993 5 Li s + 131 -0.037874 7 Li s 146 -0.036577 7 Li dzz + 141 -0.036342 7 Li dxx 144 -0.035618 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781914D+00 - MO Center= 1.4D+00, -7.4D-02, -2.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782964D+00 + MO Center= 1.4D+00, -9.7D-02, -2.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587281 5 Li s 61 0.436071 5 Li s + 60 0.587257 5 Li s 61 0.436068 5 Li s + 65 0.089825 5 Li s 131 0.043113 7 Li s + 73 -0.039071 5 Li s 83 -0.036431 5 Li dxx + 88 -0.036329 5 Li dzz 86 -0.035604 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.766895D+00 + Vector 3 Occ=1.000000D+00 E=-1.770603D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587283 6 Li s 90 0.435348 6 Li s + 89 0.587332 6 Li s 90 0.435364 6 Li s + 94 0.086671 6 Li s 112 -0.039562 6 Li dxx + 117 -0.039434 6 Li dzz 115 -0.035553 6 Li dyy + 14 -0.028183 1 Li s 102 -0.027561 6 Li s + 73 0.026270 5 Li s 98 0.026257 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.756447D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.754674D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588102 1 Li s 2 0.431648 1 Li s + 1 0.588082 1 Li s 2 0.431689 1 Li s + 6 0.106849 1 Li s 14 -0.050001 1 Li s + 24 -0.047089 1 Li dxx 29 -0.047082 1 Li dzz + 27 -0.043613 1 Li dyy 10 0.041712 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.609234D-01 - MO Center= 4.0D-01, 3.2D+00, 4.2D-01, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-3.618054D-01 + MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247997 3 H s 148 0.247674 8 H s - 149 0.198652 8 H s 42 0.190915 3 H s - 40 0.180402 3 H s 147 0.180950 8 H s - 14 -0.179139 1 Li s + 41 0.247777 3 H s 148 0.247487 8 H s + 149 0.197960 8 H s 42 0.189473 3 H s + 40 0.181111 3 H s 147 0.181672 8 H s + 14 -0.178153 1 Li s 73 0.084266 5 Li s + 131 0.084137 7 Li s 10 -0.031531 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.902466D-01 - MO Center= 7.1D-02, -1.2D+00, 6.2D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.888338D-01 + MO Center= 6.9D-02, -1.2D+00, 5.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252398 2 H s 52 0.252274 4 H s - 94 0.228122 6 Li s 6 0.197423 1 Li s - 31 0.167038 2 H s 51 0.166959 4 H s + 52 0.245428 4 H s 32 0.244149 2 H s + 94 0.234465 6 Li s 6 0.198843 1 Li s + 31 0.165994 2 H s 51 0.166574 4 H s + 65 0.124235 5 Li s 123 0.123975 7 Li s + 30 0.111610 2 H s 50 0.112002 4 H s - Vector 7 Occ=1.000000D+00 E=-2.607628D-01 - MO Center= 9.6D-02, -1.2D+00, 8.5D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.611453D-01 + MO Center= 8.1D-02, -1.2D+00, 7.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304220 2 H s 52 -0.304264 4 H s - 31 0.187950 2 H s 51 -0.188012 4 H s - 65 -0.159246 5 Li s 123 0.159134 7 Li s + 32 0.297588 2 H s 52 -0.297123 4 H s + 31 0.187675 2 H s 51 -0.187210 4 H s + 65 -0.163750 5 Li s 123 0.164377 7 Li s + 30 0.123139 2 H s 50 -0.122820 4 H s + 61 0.059543 5 Li s 119 -0.059422 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.672909D-01 - MO Center= -1.4D+00, -2.8D-01, -1.4D+00, r^2= 8.6D+00 + Vector 8 Occ=1.000000D+00 E=-1.685902D-01 + MO Center= -1.4D+00, -2.8D-01, -1.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.396954 1 Li s 10 0.385041 1 Li s - 102 -0.380896 6 Li s 6 0.223917 1 Li s - 65 0.222498 5 Li s 123 0.223592 7 Li s - 98 -0.190115 6 Li s + 14 0.394160 1 Li s 10 0.388989 1 Li s + 102 -0.358643 6 Li s 123 0.228769 7 Li s + 65 0.225972 5 Li s 6 0.214257 1 Li s + 98 -0.194512 6 Li s 66 -0.147708 5 Li px + 126 -0.147121 7 Li pz 94 -0.139335 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.436283D-01 - MO Center= -1.2D+00, 2.3D-01, -1.2D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.439777D-01 + MO Center= -1.3D+00, 2.1D-01, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.476366 5 Li s 131 -0.475874 7 Li s - 69 0.341585 5 Li s 127 -0.341877 7 Li s - 65 0.325290 5 Li s 123 -0.326108 7 Li s - 124 0.152334 7 Li px + 73 0.494062 5 Li s 131 -0.494217 7 Li s + 69 0.336777 5 Li s 127 -0.335007 7 Li s + 65 0.330717 5 Li s 123 -0.330978 7 Li s + 124 0.146657 7 Li px 68 -0.144544 5 Li pz + 66 -0.133335 5 Li px 126 0.130578 7 Li pz - Vector 10 Occ=0.000000D+00 E=-1.304927D-01 - MO Center= 5.1D-01, -9.5D-02, 5.0D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.302288D-01 + MO Center= 5.3D-01, -8.7D-02, 5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.774178 6 Li s 14 -0.322437 1 Li s - 69 0.315156 5 Li s 127 0.313725 7 Li s - 6 -0.247237 1 Li s 94 0.219731 6 Li s - 70 0.178455 5 Li px 130 0.178172 7 Li pz - 65 0.170275 5 Li s 123 0.170281 7 Li s + 102 0.747615 6 Li s 69 0.291239 5 Li s + 127 0.288844 7 Li s 6 -0.254283 1 Li s + 94 0.227444 6 Li s 14 -0.181714 1 Li s + 70 0.176478 5 Li px 130 0.175228 7 Li pz + 99 0.161674 6 Li px 123 0.160830 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.211975D-01 - MO Center= -1.8D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.205288D-01 + MO Center= -2.9D-01, -2.4D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.033380 1 Li s 73 -1.001917 5 Li s - 131 -1.000442 7 Li s 98 0.449434 6 Li s - 102 0.266976 6 Li s 16 0.247805 1 Li py - 33 -0.213237 2 H s 53 -0.211847 4 H s - 10 0.183710 1 Li s 15 0.173393 1 Li px + 14 2.268742 1 Li s 131 -1.044585 7 Li s + 73 -1.037216 5 Li s 98 0.366215 6 Li s + 16 0.274944 1 Li py 15 0.180596 1 Li px + 17 0.181158 1 Li pz 33 -0.180375 2 H s + 53 -0.179643 4 H s 10 0.178416 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.131504D-01 - MO Center= 6.2D-01, -6.7D-01, 5.9D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.146862D-01 + MO Center= 6.3D-01, -6.1D-01, 6.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.898288 6 Li s 14 -0.946200 1 Li s - 73 -0.473844 5 Li s 131 -0.468179 7 Li s - 99 0.277015 6 Li px 10 0.273281 1 Li s - 101 0.274193 6 Li pz 103 -0.247281 6 Li px - 105 -0.242963 6 Li pz 94 0.239246 6 Li s + 102 1.767900 6 Li s 14 -0.656910 1 Li s + 73 -0.549271 5 Li s 131 -0.544086 7 Li s + 10 0.272513 1 Li s 99 0.266393 6 Li px + 101 0.262966 6 Li pz 94 0.259754 6 Li s + 98 0.251200 6 Li s 103 -0.236982 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.124925D-01 - MO Center= 3.0D-01, -8.0D-02, 3.0D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.121920D-01 + MO Center= 2.5D-01, -6.4D-02, 2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.589564 5 Li s 131 -1.590386 7 Li s - 17 0.452322 1 Li pz 15 -0.446372 1 Li px - 33 0.427027 2 H s 53 -0.428668 4 H s - 70 0.344366 5 Li px 130 -0.343409 7 Li pz - 76 0.235903 5 Li pz 132 -0.233695 7 Li px + 73 1.722967 5 Li s 131 -1.719754 7 Li s + 17 0.508527 1 Li pz 15 -0.503949 1 Li px + 53 -0.412462 4 H s 33 0.410182 2 H s + 70 0.352060 5 Li px 130 -0.351666 7 Li pz + 76 0.260024 5 Li pz 132 -0.256580 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.381074D-02 - MO Center= 6.9D-01, -5.1D-01, 6.5D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-9.339536D-02 + MO Center= 7.0D-01, -4.8D-01, 6.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.418683 1 Li s 102 -2.260538 6 Li s - 150 -0.747921 8 H s 43 0.695203 3 H s - 100 -0.553448 6 Li py 104 -0.535630 6 Li py - 15 0.401707 1 Li px 17 0.395578 1 Li pz - 103 0.363405 6 Li px 105 0.355779 6 Li pz + 14 2.619821 1 Li s 102 -2.523503 6 Li s + 150 -0.741751 8 H s 43 0.694763 3 H s + 100 -0.563374 6 Li py 104 -0.527630 6 Li py + 15 0.429052 1 Li px 17 0.425027 1 Li pz + 103 0.398647 6 Li px 105 0.389862 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.299985D-02 - MO Center= -4.9D-01, -1.4D+00, -4.6D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-9.316190D-02 + MO Center= -6.0D-01, -1.3D+00, -5.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.446704 7 Li py 71 0.442582 5 Li py - 33 -0.266008 2 H s 53 0.264653 4 H s - 133 -0.259372 7 Li py 75 0.256492 5 Li py - 99 -0.247734 6 Li px 101 0.248277 6 Li pz - 131 0.228307 7 Li s 73 -0.214238 5 Li s + 71 0.444919 5 Li py 129 -0.446953 7 Li py + 133 -0.237079 7 Li py 75 0.234496 5 Li py + 53 0.230342 4 H s 33 -0.228228 2 H s + 99 -0.201915 6 Li px 101 0.201928 6 Li pz + 72 0.168597 5 Li pz 128 -0.162426 7 Li px - Vector 16 Occ=0.000000D+00 E=-8.340546D-02 - MO Center= -8.8D-02, 1.0D+00, -7.7D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.313279D-02 + MO Center= -8.1D-02, 1.1D+00, -7.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -0.615906 5 Li s 127 -0.618857 7 Li s - 10 0.612572 1 Li s 73 0.599792 5 Li s - 131 0.597210 7 Li s 150 0.559858 8 H s - 16 -0.481723 1 Li py 43 -0.411918 3 H s - 71 0.396189 5 Li py 129 0.396132 7 Li py + 73 0.643743 5 Li s 131 0.639321 7 Li s + 150 0.579197 8 H s 10 0.559921 1 Li s + 69 -0.553248 5 Li s 127 -0.554114 7 Li s + 98 -0.514649 6 Li s 16 -0.484351 1 Li py + 12 -0.432400 1 Li py 43 -0.421567 3 H s - Vector 17 Occ=0.000000D+00 E=-7.818222D-02 - MO Center= -3.6D-01, -8.1D-01, -3.5D-01, r^2= 3.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.902876D-02 + MO Center= -3.6D-01, -7.8D-01, -3.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.302401 1 Li s 33 -1.044654 2 H s - 53 -1.039548 4 H s 73 -1.039536 5 Li s - 131 -1.026186 7 Li s 69 0.692048 5 Li s - 127 0.693559 7 Li s 128 0.619101 7 Li px - 72 0.611536 5 Li pz 74 0.495631 5 Li px + 14 2.187239 1 Li s 73 -1.008841 5 Li s + 131 -0.985285 7 Li s 33 -0.967870 2 H s + 53 -0.963219 4 H s 69 0.705864 5 Li s + 127 0.703352 7 Li s 128 0.617649 7 Li px + 72 0.611219 5 Li pz 98 -0.501090 6 Li s - Vector 18 Occ=0.000000D+00 E=-7.436908D-02 - MO Center= 6.1D-01, -8.2D-01, 6.0D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.482631D-02 + MO Center= 7.1D-01, -8.4D-01, 7.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.474598 2 H s 53 -1.480316 4 H s - 101 -0.726929 6 Li pz 99 0.714828 6 Li px - 72 0.608591 5 Li pz 105 -0.605252 6 Li pz - 103 0.601592 6 Li px 128 -0.596929 7 Li px - 73 -0.573019 5 Li s 69 0.564319 5 Li s + 53 -1.440843 4 H s 33 1.431515 2 H s + 101 -0.751799 6 Li pz 99 0.738307 6 Li px + 72 0.594719 5 Li pz 128 -0.579763 7 Li px + 103 0.570633 6 Li px 105 -0.572690 6 Li pz + 69 0.534213 5 Li s 127 -0.516999 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.249982D-02 - MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 4.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.237101D-02 + MO Center= -9.2D-01, -1.6D+00, -9.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.585896 1 Li s 102 -6.100889 6 Li s - 73 -2.596435 5 Li s 131 -2.596010 7 Li s - 103 0.917302 6 Li px 105 0.912542 6 Li pz - 15 0.874175 1 Li px 17 0.859789 1 Li pz - 98 0.810156 6 Li s 150 -0.800721 8 H s + 14 11.892088 1 Li s 102 -5.777799 6 Li s + 73 -2.921471 5 Li s 131 -2.923558 7 Li s + 98 0.953875 6 Li s 103 0.864086 6 Li px + 105 0.862405 6 Li pz 15 0.840170 1 Li px + 17 0.827624 1 Li pz 16 0.788181 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.111647D-02 - MO Center= -1.1D+00, 6.9D-01, -1.1D+00, r^2= 4.4D+01 + Vector 20 Occ=0.000000D+00 E=-7.079023D-02 + MO Center= -1.4D+00, 6.5D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.518857 6 Li s 73 4.224735 5 Li s - 131 4.234054 7 Li s 14 -2.840770 1 Li s - 98 -1.083004 6 Li s 104 -1.058563 6 Li py - 43 0.899119 3 H s 76 0.817471 5 Li pz - 132 0.811351 7 Li px 150 -0.780560 8 H s + 102 -4.319646 6 Li s 73 4.068801 5 Li s + 131 4.065167 7 Li s 14 -2.711367 1 Li s + 104 -0.985279 6 Li py 43 0.917900 3 H s + 150 -0.846324 8 H s 98 -0.838061 6 Li s + 76 0.811115 5 Li pz 132 0.802606 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.680617D-02 - MO Center= -1.6D-01, -2.0D+00, -1.7D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.608412D-02 + MO Center= 3.7D-02, -1.8D+00, -6.7D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.899265 6 Li s 14 2.880601 1 Li s - 104 -0.783204 6 Li py 10 0.747520 1 Li s - 73 -0.717659 5 Li s 16 0.713399 1 Li py - 131 -0.712585 7 Li s 74 0.657988 5 Li px - 134 0.648703 7 Li pz 150 -0.649088 8 H s + 102 3.212650 6 Li s 14 -2.836355 1 Li s + 104 0.765726 6 Li py 150 0.695883 8 H s + 74 -0.663549 5 Li px 134 -0.610833 7 Li pz + 16 -0.598795 1 Li py 73 0.580945 5 Li s + 11 0.569552 1 Li px 13 0.557721 1 Li pz - Vector 22 Occ=0.000000D+00 E=-6.563532D-02 - MO Center= -2.0D+00, 1.7D+00, -1.9D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.553928D-02 + MO Center= -2.2D+00, 1.4D+00, -2.1D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.113328 5 Li s 131 -2.091146 7 Li s - 69 -1.403551 5 Li s 127 1.401319 7 Li s - 74 -0.700265 5 Li px 134 0.694754 7 Li pz - 133 -0.395047 7 Li py 75 0.389662 5 Li py - 71 0.352650 5 Li py 129 -0.353884 7 Li py + 131 -2.328770 7 Li s 73 2.302240 5 Li s + 69 -1.426974 5 Li s 127 1.433805 7 Li s + 134 0.865881 7 Li pz 74 -0.835520 5 Li px + 71 0.351287 5 Li py 129 -0.335900 7 Li py + 53 0.321396 4 H s 75 0.317432 5 Li py - Vector 23 Occ=0.000000D+00 E=-6.309542D-02 - MO Center= 3.4D-01, 4.8D-01, 3.5D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.304385D-02 + MO Center= 4.0D-01, 7.8D-01, 4.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.476375 6 Li pz 103 1.448576 6 Li px - 17 1.295460 1 Li pz 15 -1.276817 1 Li px - 76 -1.083555 5 Li pz 132 1.086025 7 Li px - 74 -1.001045 5 Li px 134 1.004232 7 Li pz - 101 -0.797671 6 Li pz 99 0.782010 6 Li px + 105 1.376066 6 Li pz 103 -1.353133 6 Li px + 17 -1.253066 1 Li pz 15 1.237872 1 Li px + 132 -1.082742 7 Li px 76 1.074973 5 Li pz + 73 1.009879 5 Li s 131 -1.007499 7 Li s + 13 -0.821029 1 Li pz 74 0.824737 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.035510D-02 - MO Center= -4.4D-01, 1.2D+00, -4.5D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.024368D-02 + MO Center= -7.7D-01, 9.6D-01, -7.9D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.458060 1 Li s 73 -7.626263 5 Li s - 131 -7.614975 7 Li s 10 4.080920 1 Li s - 76 -1.934526 5 Li pz 132 -1.916238 7 Li px - 134 1.685572 7 Li pz 74 1.662718 5 Li px - 69 -1.409427 5 Li s 127 -1.400811 7 Li s + 14 12.274794 1 Li s 73 -6.515579 5 Li s + 131 -6.496566 7 Li s 10 4.173507 1 Li s + 76 -1.797187 5 Li pz 132 -1.779290 7 Li px + 69 -1.528722 5 Li s 127 -1.522394 7 Li s + 134 1.463551 7 Li pz 74 1.450357 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.798416D-02 - MO Center= 1.4D+00, -1.9D+00, 1.4D+00, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-5.772138D-02 + MO Center= 8.6D-01, -1.5D+00, 8.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.856665 1 Li s 73 -4.774774 5 Li s - 131 -4.765767 7 Li s 98 -2.071103 6 Li s - 16 1.252523 1 Li py 33 0.944952 2 H s - 53 0.945301 4 H s 134 0.945088 7 Li pz - 74 0.932905 5 Li px 103 0.919061 6 Li px + 14 10.451025 1 Li s 73 -7.386822 5 Li s + 131 -7.389159 7 Li s 102 4.369027 6 Li s + 16 1.876425 1 Li py 134 1.430687 7 Li pz + 98 -1.414711 6 Li s 74 1.403742 5 Li px + 15 -0.998276 1 Li px 17 -0.954113 1 Li pz - Vector 26 Occ=0.000000D+00 E=-5.528722D-02 - MO Center= -1.1D+00, -1.8D-01, -1.1D+00, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.496118D-02 + MO Center= -2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.980359 6 Li s 14 -8.857041 1 Li s - 131 -7.044783 7 Li s 73 -6.906827 5 Li s - 103 -3.832193 6 Li px 105 -3.828685 6 Li pz - 15 -3.386409 1 Li px 17 -3.173535 1 Li pz - 10 -2.387874 1 Li s 16 2.337461 1 Li py + 102 22.828775 6 Li s 14 -11.214328 1 Li s + 131 -5.784323 7 Li s 73 -5.649704 5 Li s + 103 -4.023706 6 Li px 105 -3.999796 6 Li pz + 15 -3.394920 1 Li px 17 -3.218195 1 Li pz + 10 -2.836497 1 Li s 98 2.664084 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.403622D-02 - MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.499956 1 Li pz 15 4.293545 1 Li px - 73 -3.860592 5 Li s 131 3.507385 7 Li s - 103 -1.774335 6 Li px 105 1.629776 6 Li pz - 132 -1.051372 7 Li px 76 0.981739 5 Li pz - 72 0.711069 5 Li pz 128 -0.713994 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.832769D-02 - MO Center= 5.6D-01, -1.6D+00, 6.5D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.728589 6 Li s 14 -5.018337 1 Li s - 104 -1.268481 6 Li py 133 1.159472 7 Li py - 75 1.085789 5 Li py 98 1.058200 6 Li s - 16 -0.923074 1 Li py 150 0.911008 8 H s - 76 -0.870586 5 Li pz 132 -0.815358 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.818227D-02 - MO Center= -1.3D-01, -1.4D+00, -2.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 75 1.193405 5 Li py 133 -1.121022 7 Li py - 17 -1.046694 1 Li pz 15 1.040354 1 Li px - 132 -1.035800 7 Li px 74 -0.971802 5 Li px - 76 0.975195 5 Li pz 134 0.952417 7 Li pz - 131 -0.604493 7 Li s 127 0.535199 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.636082D-02 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.886456 1 Li s 73 -9.747838 5 Li s - 131 -9.727911 7 Li s 16 4.293307 1 Li py - 15 3.019596 1 Li px 17 3.006393 1 Li pz - 76 -2.196415 5 Li pz 132 -2.172929 7 Li px - 104 1.032789 6 Li py 33 -1.001725 2 H s - - Vector 31 Occ=0.000000D+00 E=-3.786812D-02 - MO Center= -3.4D-01, -1.2D+00, -3.5D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.519059 5 Li s 131 -30.380298 7 Li s - 17 11.033138 1 Li pz 15 -10.886626 1 Li px - 134 5.205693 7 Li pz 74 -5.174274 5 Li px - 75 -4.352458 5 Li py 133 4.302105 7 Li py - 69 2.860417 5 Li s 127 -2.855294 7 Li s - - Vector 32 Occ=0.000000D+00 E=-3.658599D-02 - MO Center= 4.6D-01, -1.6D+00, 4.8D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.777381 1 Li s 131 -20.917679 7 Li s - 73 -20.635580 5 Li s 102 15.417525 6 Li s - 76 -4.158974 5 Li pz 132 -4.156022 7 Li px - 104 2.978175 6 Li py 134 2.864726 7 Li pz - 74 2.727501 5 Li px 75 2.672347 5 Li py - - Vector 33 Occ=0.000000D+00 E=-3.402646D-02 - MO Center= -9.3D-01, -6.3D-01, -9.2D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.860098 1 Li s 73 -14.861966 5 Li s - 131 -14.890582 7 Li s 102 -13.991888 6 Li s - 16 6.335850 1 Li py 74 4.577329 5 Li px - 134 4.591179 7 Li pz 15 2.377267 1 Li px - 17 2.385754 1 Li pz 104 -1.930067 6 Li py - - Vector 34 Occ=0.000000D+00 E=-3.157842D-02 - MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -4.226562 6 Li pz 103 4.195369 6 Li px - 74 -2.552674 5 Li px 134 2.537575 7 Li pz - 17 1.766034 1 Li pz 15 -1.694673 1 Li px - 101 1.374890 6 Li pz 99 -1.355582 6 Li px - 131 1.349620 7 Li s 73 -1.329374 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.805591D-02 - MO Center= -8.3D-01, -1.1D+00, -8.1D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.968947 1 Li s 102 -31.218305 6 Li s - 73 -9.482316 5 Li s 15 8.141540 1 Li px - 17 7.602687 1 Li pz 131 -7.617338 7 Li s - 103 5.966286 6 Li px 105 5.700699 6 Li pz - 10 -2.300976 1 Li s 76 -1.773537 5 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.752597D-02 - MO Center= -1.3D+00, 1.0D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -29.903348 7 Li s 73 29.556054 5 Li s - 17 6.651670 1 Li pz 132 -6.192258 7 Li px - 76 6.160433 5 Li pz 15 -6.102380 1 Li px - 75 -3.965334 5 Li py 133 3.942558 7 Li py - 134 3.840789 7 Li pz 74 -3.689303 5 Li px - - Vector 37 Occ=0.000000D+00 E=-2.388501D-02 - MO Center= 6.3D-01, -3.2D-01, 6.0D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.583555 1 Li s 10 8.433653 1 Li s - 131 -7.719171 7 Li s 73 -7.645242 5 Li s - 102 5.908196 6 Li s 69 -4.776276 5 Li s - 127 -4.759524 7 Li s 98 -3.236720 6 Li s - 12 2.433533 1 Li py 72 -1.943371 5 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.290505D-02 - MO Center= 9.4D-01, -8.4D-01, 9.0D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 42.661511 6 Li s 14 -32.865284 1 Li s - 103 -7.661959 6 Li px 105 -7.534742 6 Li pz - 10 -7.015639 1 Li s 73 -4.685237 5 Li s - 131 -4.474284 7 Li s 15 -4.258187 1 Li px - 17 -4.263059 1 Li pz 33 2.619542 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.947881D-02 - MO Center= -1.5D-01, 1.3D+00, -1.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.148806 7 Li s 73 16.031648 5 Li s - 17 7.326435 1 Li pz 15 -7.151786 1 Li px - 69 -5.304936 5 Li s 127 5.304980 7 Li s - 13 -3.360483 1 Li pz 11 3.317313 1 Li px - 75 -3.327184 5 Li py 133 3.303415 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.853668D-02 - MO Center= 1.0D+00, -3.7D-01, 1.0D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.169410 1 Li s 102 -23.216053 6 Li s - 73 -11.523297 5 Li s 131 -11.456469 7 Li s - 98 -8.198450 6 Li s 16 5.247251 1 Li py - 15 4.909659 1 Li px 17 4.774622 1 Li pz - 99 3.355344 6 Li px 101 3.295962 6 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.446790D-02 - MO Center= -5.6D-01, 3.9D-01, -5.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.984614 6 Li s 73 -10.764113 5 Li s - 131 -10.666333 7 Li s 14 5.592490 1 Li s - 98 3.787257 6 Li s 43 2.774181 3 H s - 16 2.442169 1 Li py 76 -1.946193 5 Li pz - 103 -1.920126 6 Li px 105 -1.905073 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.188912D-03 - MO Center= -4.3D-01, -1.7D+00, -4.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.718662 7 Li s 73 13.634218 5 Li s - 17 6.940911 1 Li pz 15 -6.779776 1 Li px - 75 -2.352237 5 Li py 133 2.358160 7 Li py - 33 -2.042371 2 H s 53 2.049488 4 H s - 134 1.760713 7 Li pz 74 -1.727731 5 Li px - - Vector 43 Occ=0.000000D+00 E= 4.235903D-03 - MO Center= -3.3D-01, -6.3D-01, -3.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.609282 1 Li s 102 4.506413 6 Li s - 69 -4.481544 5 Li s 127 -4.485452 7 Li s - 98 -2.371929 6 Li s 53 2.126538 4 H s - 33 2.115831 2 H s 131 -1.984604 7 Li s - 73 -1.911495 5 Li s 16 1.796967 1 Li py - - Vector 44 Occ=0.000000D+00 E= 6.358528D-03 - MO Center= -1.4D-02, -5.9D-01, -4.7D-03, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.332940 1 Li s 73 -17.375959 5 Li s - 131 -17.217785 7 Li s 102 5.402150 6 Li s - 98 -5.019117 6 Li s 10 4.623065 1 Li s - 16 3.543893 1 Li py 76 -3.416855 5 Li pz - 132 -3.374656 7 Li px 134 2.766448 7 Li pz - - Vector 45 Occ=0.000000D+00 E= 1.250263D-02 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.072574 5 Li s 131 -3.054181 7 Li s - 33 -2.038055 2 H s 53 1.999060 4 H s - 11 -1.542860 1 Li px 13 1.533640 1 Li pz - 105 1.336980 6 Li pz 103 -1.254848 6 Li px - 75 -1.104654 5 Li py 133 1.106768 7 Li py - - Vector 46 Occ=0.000000D+00 E= 1.438122D-02 - MO Center= -1.5D-01, -1.2D+00, -3.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.024063 5 Li s 131 -8.963656 7 Li s - 33 -6.062767 2 H s 53 6.056828 4 H s - 69 -2.968239 5 Li s 127 2.439880 7 Li s - 76 1.909392 5 Li pz 15 -1.888174 1 Li px - 17 1.624559 1 Li pz 132 -1.605138 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.478843D-02 - MO Center= 9.8D-02, 5.4D-01, 2.4D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.868314 1 Li s 10 -8.677926 1 Li s - 131 -7.263133 7 Li s 73 -5.854973 5 Li s - 98 3.481630 6 Li s 127 3.480651 7 Li s - 69 3.045454 5 Li s 11 -2.493753 1 Li px - 13 -2.337140 1 Li pz 132 -1.955908 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.138171D-02 - MO Center= -8.5D-01, -5.0D-01, -8.5D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.514123 1 Li s 131 -6.281232 7 Li s - 73 -6.199379 5 Li s 98 -4.301084 6 Li s - 102 3.975657 6 Li s 16 2.402809 1 Li py - 15 2.163028 1 Li px 17 2.165494 1 Li pz - 33 2.081248 2 H s 53 2.069330 4 H s - - Vector 49 Occ=0.000000D+00 E= 2.710114D-02 - MO Center= 2.1D-01, -9.5D-01, 2.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.002027 6 Li s 14 -13.464936 1 Li s - 98 -12.850370 6 Li s 10 4.905078 1 Li s - 131 -4.902428 7 Li s 73 -4.738795 5 Li s - 103 -3.771567 6 Li px 105 -3.672273 6 Li pz - 15 -2.789250 1 Li px 17 -2.718406 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.851638D-02 - MO Center= 2.8D-01, -8.2D-01, 2.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.999209 5 Li s 131 -6.902913 7 Li s - 105 2.669573 6 Li pz 103 -2.599745 6 Li px - 69 -2.429589 5 Li s 127 2.414629 7 Li s - 101 -2.064091 6 Li pz 99 1.993170 6 Li px - 76 1.797592 5 Li pz 132 -1.797059 7 Li px - - Vector 51 Occ=0.000000D+00 E= 3.647320D-02 - MO Center= -4.3D-01, -4.4D-01, -3.7D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.716632 1 Li s 131 -4.812689 7 Li s - 10 -4.716557 1 Li s 33 4.091298 2 H s - 53 3.997180 4 H s 73 -3.878603 5 Li s - 102 3.066941 6 Li s 98 2.376151 6 Li s - 69 -1.934523 5 Li s 100 1.919480 6 Li py - - Vector 52 Occ=0.000000D+00 E= 3.760338D-02 - MO Center= -6.5D-01, -1.1D-01, -6.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.396079 5 Li s 131 -26.173077 7 Li s - 17 7.669898 1 Li pz 15 -7.556380 1 Li px - 127 4.051794 7 Li s 69 -4.007503 5 Li s - 74 -3.950607 5 Li px 134 3.962626 7 Li pz - 76 3.352035 5 Li pz 75 -3.333445 5 Li py - - Vector 53 Occ=0.000000D+00 E= 4.029202D-02 - MO Center= -4.9D-01, -2.0D+00, -4.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.726706 1 Li s 131 -13.718094 7 Li s - 73 -13.573017 5 Li s 102 -13.442900 6 Li s - 10 -5.522594 1 Li s 15 3.912972 1 Li px - 17 3.905907 1 Li pz 16 3.190430 1 Li py - 33 2.966965 2 H s 53 2.946812 4 H s - - Vector 54 Occ=0.000000D+00 E= 4.937296D-02 - MO Center= -4.9D-01, -1.0D+00, -4.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.903642 1 Li s 10 -11.283254 1 Li s - 73 -9.289353 5 Li s 131 -9.302998 7 Li s - 69 4.806430 5 Li s 127 4.811904 7 Li s - 33 -3.324834 2 H s 53 -3.318450 4 H s - 16 2.852221 1 Li py 102 -2.468869 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.406608D-02 - MO Center= -7.7D-01, -6.6D-01, -7.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.667498 1 Li s 102 -9.293901 6 Li s - 98 4.099321 6 Li s 10 3.621297 1 Li s - 127 -3.156403 7 Li s 12 3.053527 1 Li py - 69 -3.007282 5 Li s 15 2.374061 1 Li px - 53 -2.360982 4 H s 17 2.239020 1 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.836444D-02 - MO Center= 2.3D-01, -5.4D-01, 2.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.483798 5 Li s 131 -10.502719 7 Li s - 33 -4.735822 2 H s 53 4.623242 4 H s - 69 -3.745545 5 Li s 127 3.634976 7 Li s - 76 2.242197 5 Li pz 17 2.216394 1 Li pz - 132 -2.221462 7 Li px 15 -2.116923 1 Li px - - Vector 57 Occ=0.000000D+00 E= 6.939919D-02 - MO Center= -5.3D-01, -6.0D-01, -5.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.221499 2 H s 53 8.207601 4 H s - 102 -3.568653 6 Li s 98 -3.281653 6 Li s - 73 3.141250 5 Li s 127 -3.143104 7 Li s - 69 -3.124478 5 Li s 131 3.103903 7 Li s - 43 -2.545541 3 H s 150 2.475090 8 H s - - Vector 58 Occ=0.000000D+00 E= 7.252012D-02 - MO Center= -8.3D-01, -9.0D-01, -8.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.716161 5 Li s 131 -5.325092 7 Li s - 69 -5.054405 5 Li s 127 5.063713 7 Li s - 11 3.488802 1 Li px 13 -3.295979 1 Li pz - 17 3.163995 1 Li pz 15 -2.666317 1 Li px - 102 -2.102851 6 Li s 70 1.898386 5 Li px - - Vector 59 Occ=0.000000D+00 E= 7.272415D-02 - MO Center= 1.9D-01, 1.9D+00, 2.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.650706 6 Li s 14 -19.936717 1 Li s - 150 -4.588177 8 H s 43 4.531850 3 H s - 103 -3.729030 6 Li px 105 -3.745346 6 Li pz - 10 -2.889267 1 Li s 15 -2.794887 1 Li px - 17 -2.280545 1 Li pz 149 2.279422 8 H s - - Vector 60 Occ=0.000000D+00 E= 9.329474D-02 - MO Center= 3.2D-01, -8.0D-01, 3.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.203099 1 Li s 98 -7.108080 6 Li s - 10 5.604498 1 Li s 73 -4.538624 5 Li s - 131 -4.540240 7 Li s 33 2.960583 2 H s - 53 2.959686 4 H s 69 -2.968401 5 Li s - 127 -2.948742 7 Li s 99 2.245723 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.158071D-01 - MO Center= -2.7D-01, -7.1D-01, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.863359 1 Li s 102 -3.596193 6 Li s - 33 1.479879 2 H s 53 1.462746 4 H s - 69 -0.849676 5 Li s 127 -0.848280 7 Li s - 94 -0.784007 6 Li s 15 0.752783 1 Li px - 17 0.743888 1 Li pz 143 -0.658000 7 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.176570D-01 - MO Center= -4.7D-01, -3.5D-01, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.088987 4 H s 33 -1.052610 2 H s - 32 1.043422 2 H s 52 -1.047621 4 H s - 131 1.001318 7 Li s 73 -0.995155 5 Li s - 13 0.639891 1 Li pz 11 -0.620238 1 Li px - 83 -0.528944 5 Li dxx 146 0.518915 7 Li dzz - - Vector 63 Occ=0.000000D+00 E= 1.338097D-01 - MO Center= 2.0D-02, -8.8D-01, 1.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.506666 2 H s 53 -4.495399 4 H s - 73 -1.104745 5 Li s 131 1.097604 7 Li s - 13 -0.897718 1 Li pz 11 0.882716 1 Li px - 69 0.651205 5 Li s 127 -0.642825 7 Li s - 97 -0.613672 6 Li pz 116 0.607411 6 Li dyz - - Vector 64 Occ=0.000000D+00 E= 1.384128D-01 - MO Center= -5.3D-01, -7.5D-01, -5.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.712017 1 Li s 98 -3.351432 6 Li s - 33 2.120107 2 H s 53 2.095812 4 H s - 69 -2.104032 5 Li s 127 -2.104812 7 Li s - 14 -1.422256 1 Li s 102 1.337011 6 Li s - 6 -1.101248 1 Li s 99 1.061707 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.681339D-01 - MO Center= -4.5D-01, -4.0D-01, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.899352 4 H s 33 2.800252 2 H s - 131 2.547979 7 Li s 73 -2.484961 5 Li s - 17 -1.007545 1 Li pz 15 0.995620 1 Li px - 65 0.779234 5 Li s 123 -0.746722 7 Li s - 143 -0.733720 7 Li dxz 85 0.723647 5 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.694276D-01 - MO Center= -2.4D-01, -6.6D-01, -2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.666792 1 Li s 102 2.688932 6 Li s - 98 -2.531733 6 Li s 33 2.375778 2 H s - 53 2.222270 4 H s 69 -1.941522 5 Li s - 127 -1.946984 7 Li s 73 -1.835067 5 Li s - 131 -1.689036 7 Li s 12 1.361124 1 Li py - - Vector 67 Occ=0.000000D+00 E= 1.757117D-01 - MO Center= 2.0D-02, -6.5D-01, 3.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.388349 7 Li s 73 1.367738 5 Li s - 116 -0.783438 6 Li dyz 113 0.767722 6 Li dxy - 84 -0.755630 5 Li dxy 145 0.759021 7 Li dyz - 17 0.653982 1 Li pz 15 -0.649218 1 Li px - 143 0.619033 7 Li dxz 85 -0.612989 5 Li dxz - - Vector 68 Occ=0.000000D+00 E= 2.083446D-01 - MO Center= -1.7D-01, -8.7D-01, -1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.049268 1 Li s 102 1.939426 6 Li s - 98 -1.762057 6 Li s 33 1.676557 2 H s - 69 -1.669398 5 Li s 53 1.645367 4 H s - 127 -1.649667 7 Li s 73 -1.523224 5 Li s - 131 -1.504768 7 Li s 14 1.141413 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.122582D-01 - MO Center= 4.6D-02, -1.1D+00, 6.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.943462 1 Li s 53 3.474906 4 H s - 33 3.451218 2 H s 127 -2.163116 7 Li s - 69 -2.142450 5 Li s 98 -1.797123 6 Li s - 73 -1.628306 5 Li s 131 -1.632443 7 Li s - 114 1.446849 6 Li dxz 94 -1.342513 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.142721D-01 - MO Center= -4.4D-01, -9.1D-01, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.174147 2 H s 53 -2.159276 4 H s - 73 -1.075055 5 Li s 131 1.073530 7 Li s - 84 -1.037013 5 Li dxy 145 1.037912 7 Li dyz - 69 -0.961111 5 Li s 127 0.931238 7 Li s - 17 -0.906403 1 Li pz 15 0.901749 1 Li px - - Vector 71 Occ=0.000000D+00 E= 2.231532D-01 - MO Center= 2.7D-01, -1.1D+00, 2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.211479 6 Li s 102 -3.088897 6 Li s - 73 2.377239 5 Li s 131 2.386444 7 Li s - 33 -1.891065 2 H s 53 -1.895968 4 H s - 127 -1.835411 7 Li s 14 -1.824808 1 Li s - 69 -1.822154 5 Li s 10 1.660399 1 Li s - - Vector 72 Occ=0.000000D+00 E= 2.400632D-01 - MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.305631 2 H s 53 -2.290080 4 H s - 32 2.086679 2 H s 52 -2.085150 4 H s - 73 -1.486408 5 Li s 131 1.480879 7 Li s - 24 1.336060 1 Li dxx 29 -1.330736 1 Li dzz - 127 -1.098060 7 Li s 69 1.085605 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.485463D-01 - MO Center= -4.2D-02, -1.1D+00, -4.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.709038 1 Li s 98 -4.814034 6 Li s - 33 3.976098 2 H s 53 3.943703 4 H s - 102 -2.061219 6 Li s 6 -1.778670 1 Li s - 131 -1.675495 7 Li s 73 -1.665643 5 Li s - 10 -1.482742 1 Li s 99 1.221021 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.575005D-01 - MO Center= 4.0D-02, -7.3D-01, 5.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -2.172599 7 Li s 69 2.159078 5 Li s - 33 1.808462 2 H s 53 -1.792504 4 H s - 73 -1.108833 5 Li s 131 1.100676 7 Li s - 87 -0.976709 5 Li dyz 113 -0.978051 6 Li dxy - 116 0.980813 6 Li dyz 142 0.977738 7 Li dxy - - Vector 75 Occ=0.000000D+00 E= 2.833501D-01 - MO Center= -5.9D-01, -6.0D-01, -5.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.249972 1 Li s 73 -3.677599 5 Li s - 102 -3.677545 6 Li s 131 -3.689147 7 Li s - 32 1.431099 2 H s 52 1.432643 4 H s - 10 1.354821 1 Li s 15 1.149537 1 Li px - 17 1.139518 1 Li pz 27 1.115989 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.852569D-01 - MO Center= -3.8D-02, -1.1D+00, -6.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.135383 1 Li s 33 -4.123864 2 H s - 53 -4.127695 4 H s 32 -3.504082 2 H s - 52 -3.512195 4 H s 14 -2.803281 1 Li s - 102 -2.610631 6 Li s 94 2.397380 6 Li s - 131 2.408907 7 Li s 73 2.383051 5 Li s - - Vector 77 Occ=0.000000D+00 E= 3.124326D-01 - MO Center= 2.4D-01, -1.0D+00, 2.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -8.923514 6 Li s 14 8.841204 1 Li s - 10 -5.362168 1 Li s 94 4.952628 6 Li s - 98 4.238081 6 Li s 95 -3.671087 6 Li px - 97 -3.538184 6 Li pz 7 -3.152513 1 Li px - 6 -3.130325 1 Li s 9 -3.090938 1 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.185909D-01 - MO Center= 5.3D-02, -9.3D-01, 1.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -5.583156 4 H s 32 5.551729 2 H s - 73 -5.524069 5 Li s 131 5.452934 7 Li s - 33 4.502447 2 H s 53 -4.501904 4 H s - 97 -3.080704 6 Li pz 95 2.996579 6 Li px - 65 2.763910 5 Li s 123 -2.684308 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.325734D-01 - MO Center= -1.2D-01, 1.5D+00, -9.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.600871 1 Li s 131 -3.727343 7 Li s - 73 -3.682546 5 Li s 123 2.317260 7 Li s - 65 2.301020 5 Li s 127 1.833474 7 Li s - 69 1.802965 5 Li s 42 -1.525136 3 H s - 10 -1.357104 1 Li s 6 -1.292223 1 Li s - - Vector 80 Occ=0.000000D+00 E= 3.451153D-01 - MO Center= 1.8D-01, -3.8D-01, 1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.202833 6 Li s 14 -6.615600 1 Li s - 26 2.861459 1 Li dxz 94 -2.779990 6 Li s - 98 -2.594686 6 Li s 95 2.039012 6 Li px - 97 2.028629 6 Li pz 7 1.777990 1 Li px - 9 1.758596 1 Li pz 69 1.700748 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.595016D-01 - MO Center= -5.2D-01, -1.9D-01, -6.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.027036 5 Li s 131 -9.014142 7 Li s - 65 -2.913928 5 Li s 123 2.815290 7 Li s - 9 -2.581653 1 Li pz 17 2.528670 1 Li pz - 7 2.498481 1 Li px 15 -2.461583 1 Li px - 69 -2.298364 5 Li s 127 2.263761 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.626350D-01 - MO Center= -5.7D-01, 1.7D-01, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.564485 1 Li s 102 -4.371755 6 Li s - 123 -2.272244 7 Li s 65 -2.119356 5 Li s - 6 -2.015664 1 Li s 98 1.753607 6 Li s - 144 1.269232 7 Li dyy 86 1.203211 5 Li dyy - 33 -1.118177 2 H s 10 -1.074102 1 Li s - - Vector 83 Occ=0.000000D+00 E= 3.684447D-01 - MO Center= -5.5D-01, -6.2D-01, -5.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.041146 7 Li s 73 4.017349 5 Li s - 13 1.018236 1 Li pz 11 -1.005157 1 Li px - 52 -0.932091 4 H s 32 0.912446 2 H s - 70 -0.899145 5 Li px 130 0.899235 7 Li pz - 33 0.876210 2 H s 53 -0.878082 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.825203D-01 - MO Center= -1.4D-01, -1.0D+00, -1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.163817 1 Li s 102 -3.504742 6 Li s - 94 -2.049300 6 Li s 32 1.841545 2 H s - 52 1.819506 4 H s 98 -1.737249 6 Li s - 73 -1.702351 5 Li s 131 -1.708512 7 Li s - 124 -0.887111 7 Li px 68 -0.872403 5 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.890307D-01 - MO Center= 1.0D-01, -6.5D-01, 5.8D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.278330 2 H s 53 -1.255163 4 H s - 9 0.899271 1 Li pz 7 -0.886824 1 Li px - 66 -0.822604 5 Li px 126 0.811510 7 Li pz - 28 0.690938 1 Li dyz 25 -0.681470 1 Li dxy - 87 -0.628472 5 Li dyz 142 0.626211 7 Li dxy - - Vector 86 Occ=0.000000D+00 E= 3.953135D-01 - MO Center= -2.6D-01, -9.6D-01, -2.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.656366 6 Li s 102 -1.588496 6 Li s - 53 1.348459 4 H s 33 1.328922 2 H s - 115 -1.080813 6 Li dyy 98 0.984411 6 Li s - 73 0.969183 5 Li s 131 0.969024 7 Li s - 69 -0.854726 5 Li s 127 -0.844650 7 Li s - - Vector 87 Occ=0.000000D+00 E= 4.016295D-01 - MO Center= 5.6D-03, -2.7D-01, -1.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.982546 5 Li s 95 0.957776 6 Li px - 67 0.806205 5 Li py 97 -0.790502 6 Li pz - 125 -0.724956 7 Li py 131 -0.721868 7 Li s - 32 0.662201 2 H s 52 -0.630751 4 H s - 63 -0.622246 5 Li py 53 0.587228 4 H s - - Vector 88 Occ=0.000000D+00 E= 4.021095D-01 - MO Center= -2.2D-01, -8.3D-01, -8.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.554651 1 Li s 10 -4.203501 1 Li s - 6 -3.438368 1 Li s 102 -2.869240 6 Li s - 131 -2.705285 7 Li s 73 -2.573712 5 Li s - 33 -2.516421 2 H s 53 -2.459724 4 H s - 7 -2.214836 1 Li px 9 -2.168115 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.177072D-01 - MO Center= -1.3D-01, -2.8D-01, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.591155 1 Li s 73 -2.969991 5 Li s - 131 -2.947085 7 Li s 26 -1.793536 1 Li dxz - 6 -1.719410 1 Li s 10 -1.635295 1 Li s - 7 -1.560290 1 Li px 102 -1.527197 6 Li s - 9 -1.499590 1 Li pz 98 -1.465329 6 Li s - - Vector 90 Occ=0.000000D+00 E= 4.188876D-01 - MO Center= -4.8D-01, -5.3D-01, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.558359 1 Li pz 7 2.492666 1 Li px - 33 -2.062498 2 H s 53 2.056426 4 H s - 66 1.977400 5 Li px 126 -1.986590 7 Li pz - 146 1.905593 7 Li dzz 83 -1.891335 5 Li dxx - 95 -1.669824 6 Li px 97 1.652201 6 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.212937D-01 - MO Center= 5.5D-01, -1.3D+00, 5.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.151642 1 Li dxz 102 -1.760038 6 Li s - 95 1.692367 6 Li px 97 1.683392 6 Li pz - 73 1.618798 5 Li s 131 1.617006 7 Li s - 14 -1.440746 1 Li s 114 -1.431241 6 Li dxz - 96 1.397998 6 Li py 6 1.366234 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.398410D-01 - MO Center= 1.9D-02, -5.7D-02, 2.6D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.957857 1 Li pz 7 2.927858 1 Li px - 32 2.724771 2 H s 52 -2.728798 4 H s - 65 1.971743 5 Li s 123 -1.971737 7 Li s - 127 -1.879370 7 Li s 69 1.865473 5 Li s - 146 1.772162 7 Li dzz 83 -1.756569 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.423544D-01 - MO Center= -7.4D-01, -1.2D+00, -7.3D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.033915 1 Li s 73 -4.248027 5 Li s - 131 -4.257231 7 Li s 102 -2.157861 6 Li s - 8 -1.996596 1 Li py 32 -1.799092 2 H s - 52 -1.741269 4 H s 26 1.620010 1 Li dxz - 6 -1.288447 1 Li s 15 1.288088 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.569940D-01 - MO Center= -4.4D-01, -9.1D-01, -4.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.599457 4 H s 32 3.531486 2 H s - 112 -2.165539 6 Li dxx 117 -2.171607 6 Li dzz - 95 2.130782 6 Li px 97 2.125409 6 Li pz - 29 1.846168 1 Li dzz 24 1.821085 1 Li dxx - 67 1.665906 5 Li py 125 1.648460 7 Li py - - Vector 95 Occ=0.000000D+00 E= 4.674182D-01 - MO Center= -1.8D-01, 2.2D-01, -1.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.180464 4 H s 32 3.132059 2 H s - 6 2.946944 1 Li s 24 -2.955127 1 Li dxx - 29 -2.937728 1 Li dzz 7 -2.253070 1 Li px - 9 -2.221120 1 Li pz 102 1.944005 6 Li s - 27 -1.660351 1 Li dyy 114 1.605648 6 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.781704D-01 - MO Center= 3.0D-02, 8.2D-01, 4.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.478176 2 H s 52 -4.448247 4 H s - 73 3.066498 5 Li s 131 -3.080161 7 Li s - 9 -1.858094 1 Li pz 7 1.827549 1 Li px - 69 -1.643531 5 Li s 127 1.633089 7 Li s - 97 -1.296505 6 Li pz 95 1.286099 6 Li px - - Vector 97 Occ=0.000000D+00 E= 4.961013D-01 - MO Center= 2.1D-01, -1.1D-01, 2.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.762166 2 H s 52 -2.718676 4 H s - 131 1.933418 7 Li s 73 -1.889464 5 Li s - 68 1.873441 5 Li pz 124 -1.861379 7 Li px - 33 -1.679565 2 H s 53 1.631533 4 H s - 88 1.430852 5 Li dzz 141 -1.434020 7 Li dxx - - Vector 98 Occ=0.000000D+00 E= 5.069297D-01 - MO Center= 9.0D-02, 1.4D+00, 9.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.033741 1 Li s 102 -2.889480 6 Li s - 95 2.139795 6 Li px 97 2.110934 6 Li pz - 42 2.095037 3 H s 10 -1.884891 1 Li s - 149 -1.760465 8 H s 112 -1.707199 6 Li dxx - 117 -1.695787 6 Li dzz 43 -1.650310 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781802D+00 - MO Center= -2.6D+00, -9.1D-02, 1.5D+00, r^2= 1.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586846 7 Li s 119 0.437334 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781679D+00 - MO Center= 1.4D+00, -7.4D-02, -2.6D+00, r^2= 1.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586841 5 Li s 61 0.437350 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.766653D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587185 6 Li s 90 0.435424 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.756207D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587197 1 Li s 2 0.433714 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.610073D-01 - MO Center= 4.0D-01, 3.2D+00, 4.2D-01, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246934 3 H s 148 0.245244 8 H s - 42 0.196277 3 H s 149 0.193056 8 H s - 40 0.180650 3 H s 147 0.180364 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.871417D-01 - MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.289646 2 H s 52 0.289326 4 H s - 94 0.190873 6 Li s 6 0.187561 1 Li s - 31 0.167400 2 H s 51 0.167370 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.588355D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.317637 2 H s 52 -0.317366 4 H s - 31 0.188744 2 H s 51 -0.188799 4 H s - 65 -0.160270 5 Li s 123 0.159887 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.593649D-01 - MO Center= -8.9D-01, 4.0D-01, -8.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.441228 5 Li s 123 0.440665 7 Li s - 69 0.402684 5 Li s 127 0.401911 7 Li s - 14 0.242581 1 Li s 102 -0.230941 6 Li s - 98 -0.196306 6 Li s 68 -0.170691 5 Li pz - 124 -0.170285 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.558510D-01 - MO Center= -7.6D-01, 5.1D-01, -7.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.437058 5 Li s 123 -0.437797 7 Li s - 69 0.419402 5 Li s 127 -0.419892 7 Li s - 73 0.415055 5 Li s 131 -0.415291 7 Li s - 68 -0.185828 5 Li pz 124 0.185810 7 Li px - 33 0.179155 2 H s 53 -0.179232 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.431504D-01 - MO Center= 1.7D+00, -1.4D+00, 1.6D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.706842 6 Li s 102 0.449253 6 Li s - 94 0.272212 6 Li s 6 -0.210861 1 Li s - 14 -0.193630 1 Li s 33 -0.181890 2 H s - 53 -0.182034 4 H s - - Vector 11 Occ=0.000000D+00 E=-1.308224D-01 - MO Center= -7.2D-01, -2.4D+00, -7.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.028870 1 Li s 10 0.528880 1 Li s - 98 0.380445 6 Li s 33 -0.350500 2 H s - 53 -0.351699 4 H s 73 -0.327851 5 Li s - 131 -0.326351 7 Li s 102 -0.277324 6 Li s - 6 0.241295 1 Li s 12 -0.174785 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.129453D-01 - MO Center= -3.1D-01, -7.1D-01, -3.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.953806 1 Li s 102 -0.419637 6 Li s - 70 0.252115 5 Li px 130 0.251426 7 Li pz - 100 -0.243252 6 Li py 73 -0.231044 5 Li s - 131 -0.226538 7 Li s 71 -0.188532 5 Li py - 129 -0.188577 7 Li py 99 -0.175945 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.074057D-01 - MO Center= -1.3D-01, -2.8D-01, -1.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.187643 5 Li s 131 -1.187495 7 Li s - 33 0.543092 2 H s 53 -0.542622 4 H s - 17 0.373605 1 Li pz 15 -0.366825 1 Li px - 128 -0.339772 7 Li px 72 0.337921 5 Li pz - 101 -0.282263 6 Li pz 99 0.276405 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.934506D-02 - MO Center= 6.5D-01, -2.3D-01, 5.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.168792 6 Li s 14 -1.514729 1 Li s - 43 -0.936871 3 H s 150 0.850877 8 H s - 100 0.676442 6 Li py 104 0.354186 6 Li py - 103 -0.348265 6 Li px 10 0.345461 1 Li s - 105 -0.343157 6 Li pz 53 -0.274017 4 H s - - Vector 15 Occ=0.000000D+00 E=-9.868015D-02 - MO Center= -7.8D-02, -1.2D+00, -2.0D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.464095 2 H s 129 0.459841 7 Li py - 53 -0.454067 4 H s 71 -0.452313 5 Li py - 73 0.377468 5 Li s 131 -0.369212 7 Li s - 101 -0.353328 6 Li pz 99 0.350457 6 Li px - 130 -0.250851 7 Li pz 70 0.245992 5 Li px - - Vector 16 Occ=0.000000D+00 E=-8.830948D-02 - MO Center= -2.2D-01, -1.4D-01, -2.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.564673 6 Li s 14 1.490407 1 Li s - 12 0.474703 1 Li py 129 -0.393256 7 Li py - 71 -0.391269 5 Li py 103 0.372426 6 Li px - 105 0.366252 6 Li pz 33 0.335221 2 H s - 53 0.333672 4 H s 72 -0.321817 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.372182D-02 - MO Center= 5.1D-01, -1.0D+00, 4.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.179747 5 Li s 53 -1.082056 4 H s - 33 1.053757 2 H s 131 -0.993235 7 Li s - 99 0.837772 6 Li px 101 -0.818727 6 Li pz - 130 0.481528 7 Li pz 70 -0.456815 5 Li px - 76 0.413983 5 Li pz 134 0.405991 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.355240D-02 - MO Center= 3.9D-01, -2.2D-01, 4.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.898380 6 Li s 150 1.541962 8 H s - 131 -1.530485 7 Li s 14 -1.436397 1 Li s - 73 -1.390539 5 Li s 43 -1.270145 3 H s - 69 -0.979461 5 Li s 127 -0.967815 7 Li s - 98 0.903613 6 Li s 10 0.882194 1 Li s - - Vector 19 Occ=0.000000D+00 E=-7.173239D-02 - MO Center= 3.8D-01, 2.2D+00, 3.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.489087 1 Li s 73 -4.515587 5 Li s - 131 -4.494440 7 Li s 102 -2.572465 6 Li s - 16 1.009081 1 Li py 10 1.001949 1 Li s - 134 0.869560 7 Li pz 74 0.860417 5 Li px - 76 -0.755388 5 Li pz 132 -0.739561 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.610847D-02 - MO Center= 3.6D-01, -5.0D-01, 3.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.278382 6 Li s 73 -3.729198 5 Li s - 131 -3.712729 7 Li s 43 -1.681569 3 H s - 14 -1.448779 1 Li s 150 1.336356 8 H s - 103 -1.315301 6 Li px 105 -1.310039 6 Li pz - 98 1.194021 6 Li s 10 -0.986823 1 Li s - - Vector 21 Occ=0.000000D+00 E=-6.265953D-02 - MO Center= -8.9D-01, -2.9D+00, -9.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.633349 6 Li s 14 -2.017013 1 Li s - 10 1.503942 1 Li s 33 0.960916 2 H s - 53 0.958896 4 H s 15 -0.934810 1 Li px - 98 -0.907134 6 Li s 17 -0.896536 1 Li pz - 73 -0.811763 5 Li s 131 -0.746656 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.111653D-02 - MO Center= 5.3D-01, 2.8D-01, 5.6D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.921103 7 Li s 73 2.788856 5 Li s - 103 -1.372781 6 Li px 105 1.368627 6 Li pz - 132 -1.205589 7 Li px 76 1.179145 5 Li pz - 101 1.015940 6 Li pz 99 -1.001315 6 Li px - 17 -0.920053 1 Li pz 15 0.884398 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.377428D-02 - MO Center= 2.4D+00, -6.2D-01, 2.4D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.102056 1 Li s 102 -9.621404 6 Li s - 10 3.498253 1 Li s 73 -3.464065 5 Li s - 131 -3.419559 7 Li s 103 2.340795 6 Li px - 105 2.298893 6 Li pz 98 -2.090476 6 Li s - 15 1.933121 1 Li px 17 1.904351 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.271261D-02 - MO Center= -1.0D+00, 3.0D-01, -1.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.048112 6 Li s 73 -3.170768 5 Li s - 131 -3.166272 7 Li s 98 2.087079 6 Li s - 134 1.070936 7 Li pz 74 1.064317 5 Li px - 15 -1.036352 1 Li px 43 -1.033762 3 H s - 103 -1.010392 6 Li px 16 1.004996 1 Li py - - Vector 25 Occ=0.000000D+00 E=-5.171423D-02 - MO Center= -1.6D+00, 1.1D+00, -1.4D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 -1.000728 7 Li px 76 0.982602 5 Li pz - 128 -0.756647 7 Li px 17 -0.746541 1 Li pz - 72 0.749534 5 Li pz 15 0.687114 1 Li px - 103 -0.656603 6 Li px 105 0.618468 6 Li pz - 127 -0.581956 7 Li s 69 0.578636 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.753376D-02 - MO Center= -1.2D+00, -2.1D+00, -1.2D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.532708 1 Li s 102 -5.966183 6 Li s - 15 1.873388 1 Li px 10 1.855427 1 Li s - 17 1.825313 1 Li pz 73 -1.763007 5 Li s - 131 -1.723147 7 Li s 16 1.219881 1 Li py - 33 -0.933438 2 H s 53 -0.926819 4 H s - - Vector 27 Occ=0.000000D+00 E=-4.646156D-02 - MO Center= -1.3D+00, -2.1D+00, -1.3D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.890607 5 Li s 131 -3.889401 7 Li s - 17 2.553376 1 Li pz 15 -2.489726 1 Li px - 105 -0.660771 6 Li pz 103 0.656648 6 Li px - 76 0.475405 5 Li pz 132 -0.469642 7 Li px - 127 -0.371256 7 Li s 134 0.368389 7 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.188162D-02 - MO Center= 3.0D-01, -1.2D+00, -2.5D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.860104 1 Li s 131 -7.944706 7 Li s - 73 -6.531486 5 Li s 102 6.190550 6 Li s - 16 2.959443 1 Li py 104 1.848151 6 Li py - 132 -1.714552 7 Li px 10 -1.594778 1 Li s - 103 -1.385951 6 Li px 134 1.094820 7 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.185193D-02 - MO Center= 1.2D-01, -1.5D+00, 6.3D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.090745 5 Li s 14 4.777347 1 Li s - 102 3.174129 6 Li s 131 -2.556354 7 Li s - 76 -1.602938 5 Li pz 16 1.562162 1 Li py - 105 -1.363753 6 Li pz 17 1.247224 1 Li pz - 75 -1.158319 5 Li py 74 1.011180 5 Li px - - Vector 30 Occ=0.000000D+00 E=-3.942745D-02 - MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.064223 1 Li s 73 -9.149248 5 Li s - 131 -9.110611 7 Li s 102 7.622217 6 Li s - 16 3.317746 1 Li py 76 -2.172695 5 Li pz - 132 -2.159725 7 Li px 15 1.449920 1 Li px - 17 1.434008 1 Li pz 98 1.247141 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.309231D-02 - MO Center= -6.4D-02, -1.9D+00, -1.6D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 31.906420 5 Li s 131 -30.799953 7 Li s - 15 -10.508959 1 Li px 17 10.522112 1 Li pz - 75 -4.793853 5 Li py 133 4.622712 7 Li py - 74 -4.547961 5 Li px 134 4.442930 7 Li pz - 69 3.589137 5 Li s 127 -3.560392 7 Li s - - Vector 32 Occ=0.000000D+00 E=-3.290992D-02 - MO Center= 5.3D-01, -1.1D+00, 6.2D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.306628 1 Li s 131 -23.563849 7 Li s - 73 -22.129372 5 Li s 102 9.178262 6 Li s - 132 -4.355873 7 Li px 76 -4.245827 5 Li pz - 134 3.600001 7 Li pz 74 3.305793 5 Li px - 133 3.062316 7 Li py 104 2.890264 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.850816D-02 - MO Center= -1.1D+00, -7.7D-01, -1.1D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.255566 1 Li s 73 -7.164962 5 Li s - 131 -7.155454 7 Li s 102 -5.371679 6 Li s - 16 4.288321 1 Li py 74 3.207233 5 Li px - 134 3.161728 7 Li pz 104 -2.496294 6 Li py - 98 1.516741 6 Li s 132 1.192184 7 Li px - - Vector 34 Occ=0.000000D+00 E=-2.671251D-02 - MO Center= 4.8D-01, -6.8D-01, 4.9D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -4.113480 6 Li pz 103 4.003225 6 Li px - 74 -3.516524 5 Li px 134 3.522934 7 Li pz - 15 -3.308104 1 Li px 17 3.312062 1 Li pz - 73 3.199084 5 Li s 131 -3.199726 7 Li s - 101 1.132391 6 Li pz 99 -1.116979 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.466943D-02 - MO Center= 1.5D+00, -1.6D+00, 1.5D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.284583 1 Li s 102 -46.127135 6 Li s - 103 8.593129 6 Li px 105 8.431222 6 Li pz - 15 7.678802 1 Li px 17 7.625042 1 Li pz - 10 -3.280524 1 Li s 98 2.067326 6 Li s - 131 -2.055922 7 Li s 73 -2.016259 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.297925D-02 - MO Center= -1.5D+00, 7.3D-01, -1.4D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.852784 5 Li s 131 -15.685594 7 Li s - 76 5.036919 5 Li pz 132 -4.984731 7 Li px - 105 2.968297 6 Li pz 103 -2.858084 6 Li px - 33 -2.448968 2 H s 53 2.426614 4 H s - 75 -1.925680 5 Li py 133 1.886789 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.073286D-02 - MO Center= -1.0D+00, -4.0D-01, -1.0D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.935491 1 Li s 102 -13.044436 6 Li s - 10 6.035403 1 Li s 69 -4.410035 5 Li s - 127 -4.394292 7 Li s 15 4.150180 1 Li px - 17 4.077835 1 Li pz 73 -3.794055 5 Li s - 131 -3.789207 7 Li s 12 2.713994 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.854206D-02 - MO Center= -3.5D-01, 8.8D-01, -3.5D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.895919 5 Li s 131 -20.978783 7 Li s - 17 9.222010 1 Li pz 15 -9.035005 1 Li px - 69 -4.946612 5 Li s 127 4.929049 7 Li s - 134 3.987597 7 Li pz 74 -3.918879 5 Li px - 75 -3.882815 5 Li py 133 3.854315 7 Li py - - Vector 39 Occ=0.000000D+00 E=-1.757932D-02 - MO Center= -4.9D-01, -3.3D-01, -4.9D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.364590 1 Li s 73 -13.965437 5 Li s - 131 -13.912848 7 Li s 98 -5.656393 6 Li s - 16 4.447845 1 Li py 33 4.336905 2 H s - 53 4.319787 4 H s 15 3.007787 1 Li px - 17 2.903064 1 Li pz 74 2.708451 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.442626D-02 - MO Center= 3.7D-01, -6.5D-01, 3.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.868274 1 Li s 102 -30.435324 6 Li s - 10 8.701899 1 Li s 73 -7.954151 5 Li s - 131 -7.949376 7 Li s 98 -6.955624 6 Li s - 103 4.670449 6 Li px 105 4.606450 6 Li pz - 16 4.526292 1 Li py 15 4.113180 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.104468D-02 - MO Center= -7.8D-01, 3.5D-01, -7.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.250607 6 Li s 73 -11.459063 5 Li s - 131 -11.358283 7 Li s 98 3.891059 6 Li s - 103 -3.475324 6 Li px 105 -3.433457 6 Li pz - 43 2.833640 3 H s 16 2.420762 1 Li py - 15 -2.291058 1 Li px 17 -2.264489 1 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.419376D-03 - MO Center= -4.3D-01, -6.4D-01, -4.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.730373 1 Li s 73 -11.187517 5 Li s - 131 -11.008555 7 Li s 10 7.294171 1 Li s - 69 -5.093048 5 Li s 127 -5.097729 7 Li s - 98 -3.852241 6 Li s 16 3.731261 1 Li py - 11 2.211999 1 Li px 13 2.204108 1 Li pz - - Vector 43 Occ=0.000000D+00 E= 3.248375D-03 - MO Center= -6.2D-01, -2.0D+00, -6.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.368121 7 Li s 73 14.117575 5 Li s - 17 6.419419 1 Li pz 15 -6.255715 1 Li px - 53 1.906343 4 H s 134 1.907736 7 Li pz - 33 -1.859878 2 H s 74 -1.832669 5 Li px - 75 -1.761033 5 Li py 133 1.764192 7 Li py - - Vector 44 Occ=0.000000D+00 E= 4.758971D-03 - MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.004068 1 Li s 102 -6.913670 6 Li s - 10 3.693633 1 Li s 69 -3.573186 5 Li s - 127 -3.558551 7 Li s 98 -3.414194 6 Li s - 15 2.275552 1 Li px 73 -2.204713 5 Li s - 17 2.165017 1 Li pz 131 -2.064861 7 Li s - - Vector 45 Occ=0.000000D+00 E= 7.178359D-03 - MO Center= -6.1D-01, -1.2D+00, -6.0D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.233828 5 Li s 131 -13.226294 7 Li s - 33 -4.800763 2 H s 53 4.774476 4 H s - 17 3.968349 1 Li pz 15 -3.856295 1 Li px - 75 -2.377099 5 Li py 133 2.376991 7 Li py - 134 1.493224 7 Li pz 74 -1.458152 5 Li px - - Vector 46 Occ=0.000000D+00 E= 9.164646D-03 - MO Center= -7.8D-02, -1.3D-01, -8.3D-02, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.182362 1 Li s 73 -13.913910 5 Li s - 131 -13.439186 7 Li s 10 -3.291161 1 Li s - 76 -3.074673 5 Li pz 132 -2.986173 7 Li px - 15 2.883612 1 Li px 17 2.722141 1 Li pz - 102 -2.155566 6 Li s 74 2.138382 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.355928D-02 - MO Center= -5.3D-01, -6.3D-02, -5.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.136735 7 Li s 73 12.848076 5 Li s - 53 3.386431 4 H s 33 -3.367373 2 H s - 127 2.548330 7 Li s 69 -2.504207 5 Li s - 132 -2.448237 7 Li px 76 2.407537 5 Li pz - 17 2.383473 1 Li pz 15 -2.356775 1 Li px - - Vector 48 Occ=0.000000D+00 E= 1.783945D-02 - MO Center= 5.6D-01, -1.4D+00, 5.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.451895 6 Li s 131 -11.494814 7 Li s - 73 -11.434439 5 Li s 98 -9.027920 6 Li s - 103 -3.307904 6 Li px 105 -3.241045 6 Li pz - 76 -2.871517 5 Li pz 132 -2.873304 7 Li px - 33 2.833505 2 H s 53 2.806093 4 H s - - Vector 49 Occ=0.000000D+00 E= 2.304110D-02 - MO Center= -9.0D-01, -1.1D+00, -9.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.083858 6 Li s 98 -6.833715 6 Li s - 73 -6.160735 5 Li s 131 -6.055144 7 Li s - 10 4.214608 1 Li s 14 -4.073536 1 Li s - 103 -2.945533 6 Li px 105 -2.898992 6 Li pz - 15 -2.634203 1 Li px 17 -2.632153 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.739023D-02 - MO Center= -5.3D-01, -6.2D-01, -5.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.376426 5 Li s 131 -28.414341 7 Li s - 17 8.481240 1 Li pz 15 -8.355655 1 Li px - 134 4.272243 7 Li pz 74 -4.189194 5 Li px - 75 -3.817793 5 Li py 33 3.793074 2 H s - 53 -3.788905 4 H s 133 3.791642 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.961223D-02 - MO Center= 1.1D-01, -5.9D-01, 1.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.752920 7 Li s 73 8.698153 5 Li s - 105 2.963989 6 Li pz 69 -2.900927 5 Li s - 103 -2.891768 6 Li px 127 2.887037 7 Li s - 132 -2.356617 7 Li px 76 2.336336 5 Li pz - 101 -1.904307 6 Li pz 99 1.868398 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.183212D-02 - MO Center= -1.3D-01, -1.5D+00, -1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.785200 1 Li s 102 -15.894060 6 Li s - 73 -12.120040 5 Li s 131 -12.031158 7 Li s - 33 4.732330 2 H s 53 4.696186 4 H s - 15 4.031935 1 Li px 17 3.976935 1 Li pz - 16 3.007547 1 Li py 103 2.823367 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.542441D-02 - MO Center= 6.3D-02, -3.5D-01, 5.3D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.213331 6 Li s 14 4.863174 1 Li s - 69 -4.273560 5 Li s 127 -4.272782 7 Li s - 100 2.618678 6 Li py 43 2.389174 3 H s - 72 -2.192427 5 Li pz 128 -2.167400 7 Li px - 102 -2.067611 6 Li s 150 -1.654680 8 H s - - Vector 54 Occ=0.000000D+00 E= 4.674947D-02 - MO Center= -9.4D-01, -1.6D+00, -9.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.456736 1 Li s 10 -14.179044 1 Li s - 73 -13.349633 5 Li s 131 -13.297493 7 Li s - 102 -8.449486 6 Li s 98 4.631443 6 Li s - 16 3.965436 1 Li py 69 3.957537 5 Li s - 127 3.955727 7 Li s 15 3.417443 1 Li px - - Vector 55 Occ=0.000000D+00 E= 5.919565D-02 - MO Center= -8.9D-01, -7.2D-01, -8.7D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.659217 6 Li s 98 -4.037706 6 Li s - 14 -3.340744 1 Li s 131 -3.172798 7 Li s - 73 -3.054936 5 Li s 127 2.989720 7 Li s - 69 2.923089 5 Li s 10 -2.724868 1 Li s - 12 -2.713075 1 Li py 15 -1.954751 1 Li px - - Vector 56 Occ=0.000000D+00 E= 6.784111D-02 - MO Center= 2.4D-01, -4.5D-01, 2.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.931287 5 Li s 131 -8.844198 7 Li s - 53 4.855651 4 H s 33 -4.806517 2 H s - 69 -4.286711 5 Li s 127 4.217137 7 Li s - 17 2.184320 1 Li pz 15 -2.080353 1 Li px - 134 1.810017 7 Li pz 74 -1.781351 5 Li px - - Vector 57 Occ=0.000000D+00 E= 6.997850D-02 - MO Center= 1.9D-01, 2.4D+00, 2.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -21.573707 6 Li s 14 19.902175 1 Li s - 43 -5.299938 3 H s 150 5.171305 8 H s - 98 -4.199329 6 Li s 103 3.238715 6 Li px - 105 3.200994 6 Li pz 33 3.151030 2 H s - 53 3.039020 4 H s 15 2.633183 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.213935D-02 - MO Center= -4.3D-01, -1.0D+00, -4.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.090943 1 Li s 102 -11.578513 6 Li s - 33 -7.695177 2 H s 53 -7.688904 4 H s - 10 5.816915 1 Li s 11 2.275159 1 Li px - 13 2.194283 1 Li pz 103 2.051281 6 Li px - 105 2.005082 6 Li pz 127 1.596203 7 Li s - - Vector 59 Occ=0.000000D+00 E= 7.463894D-02 - MO Center= -7.3D-01, -1.2D+00, -7.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.802112 5 Li s 127 -4.794981 7 Li s - 73 -3.947563 5 Li s 131 3.914416 7 Li s - 13 3.523373 1 Li pz 11 -3.426002 1 Li px - 17 -2.486888 1 Li pz 15 2.474298 1 Li px - 130 1.860333 7 Li pz 70 -1.833075 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.782717D-02 - MO Center= 2.2D-01, -8.0D-01, 2.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.297708 1 Li s 98 -6.904276 6 Li s - 10 5.036835 1 Li s 73 -4.350824 5 Li s - 131 -4.361966 7 Li s 33 4.129228 2 H s - 53 4.126445 4 H s 69 -3.459102 5 Li s - 127 -3.432850 7 Li s 99 2.009156 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.189086D-01 - MO Center= -2.4D-01, -6.2D-01, -2.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -2.107222 6 Li s 10 1.977098 1 Li s - 14 1.924965 1 Li s 73 -1.746873 5 Li s - 131 -1.748074 7 Li s 102 1.491472 6 Li s - 33 -1.076760 2 H s 53 -1.057355 4 H s - 94 0.964998 6 Li s 99 0.857505 6 Li px - - Vector 62 Occ=0.000000D+00 E= 1.206302D-01 - MO Center= -5.5D-01, -2.6D-01, -5.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.447580 4 H s 33 1.427602 2 H s - 32 -0.855918 2 H s 52 0.857290 4 H s - 13 -0.604668 1 Li pz 11 0.590722 1 Li px - 83 0.591941 5 Li dxx 146 -0.583519 7 Li dzz - 142 0.453203 7 Li dxy 87 -0.442871 5 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.302423D-01 - MO Center= -1.4D-02, -7.8D-01, -5.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.852843 2 H s 53 -3.742419 4 H s - 11 1.123359 1 Li px 13 -1.088124 1 Li pz - 32 -0.632535 2 H s 52 0.621992 4 H s - 86 0.581674 5 Li dyy 144 -0.564833 7 Li dyy - 97 -0.547097 6 Li pz 17 0.531702 1 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.311879D-01 - MO Center= -4.8D-01, -6.3D-01, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.212226 1 Li s 98 -4.169811 6 Li s - 69 -2.870748 5 Li s 127 -2.873004 7 Li s - 53 2.313991 4 H s 33 2.164105 2 H s - 14 2.083895 1 Li s 12 1.338158 1 Li py - 99 1.251255 6 Li px 101 1.246742 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.608781D-01 - MO Center= -5.4D-01, -3.1D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.786673 7 Li s 53 -2.703025 4 H s - 73 -2.715993 5 Li s 33 2.593491 2 H s - 17 -1.089919 1 Li pz 15 1.077898 1 Li px - 85 0.915126 5 Li dxz 143 -0.914887 7 Li dxz - 86 0.660685 5 Li dyy 144 -0.631893 7 Li dyy - - Vector 66 Occ=0.000000D+00 E= 1.619721D-01 - MO Center= -2.3D-01, -6.9D-01, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.051329 1 Li s 102 2.526292 6 Li s - 33 2.475279 2 H s 53 2.335024 4 H s - 98 -2.260731 6 Li s 73 -1.839569 5 Li s - 127 -1.741137 7 Li s 69 -1.727471 5 Li s - 131 -1.697491 7 Li s 12 1.329029 1 Li py - - Vector 67 Occ=0.000000D+00 E= 1.701305D-01 - MO Center= -7.9D-03, -7.9D-01, -1.4D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.068721 2 H s 53 -1.054550 4 H s - 32 0.827613 2 H s 52 -0.828228 4 H s - 142 0.829047 7 Li dxy 87 -0.818090 5 Li dyz - 116 -0.793020 6 Li dyz 113 0.780984 6 Li dxy - 84 -0.748052 5 Li dxy 145 0.737375 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.995452D-01 - MO Center= -1.2D-01, -6.0D-01, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.181213 1 Li s 102 1.957941 6 Li s - 73 -1.330845 5 Li s 131 -1.325987 7 Li s - 98 -1.259707 6 Li s 87 -0.982494 5 Li dyz - 142 -0.980111 7 Li dxy 11 0.643182 1 Li px - 13 0.633106 1 Li pz 115 0.615039 6 Li dyy - - Vector 69 Occ=0.000000D+00 E= 2.077582D-01 - MO Center= -3.6D-01, -1.0D+00, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.919042 2 H s 53 -2.862378 4 H s - 73 -1.695569 5 Li s 131 1.650420 7 Li s - 9 -1.137124 1 Li pz 7 1.114656 1 Li px - 84 -1.069251 5 Li dxy 145 1.068134 7 Li dyz - 17 -1.056838 1 Li pz 15 1.042696 1 Li px - - Vector 70 Occ=0.000000D+00 E= 2.091241D-01 - MO Center= 1.3D-01, -1.2D+00, 1.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.346137 1 Li s 53 3.081148 4 H s - 33 3.026013 2 H s 14 2.895711 1 Li s - 69 -2.543836 5 Li s 127 -2.556138 7 Li s - 98 -2.117479 6 Li s 131 -1.805848 7 Li s - 73 -1.781695 5 Li s 114 1.505585 6 Li dxz - - Vector 71 Occ=0.000000D+00 E= 2.230495D-01 - MO Center= -2.3D-02, -1.1D+00, -2.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.579182 6 Li s 102 -3.043642 6 Li s - 10 2.514664 1 Li s 69 -2.347336 5 Li s - 127 -2.352752 7 Li s 131 1.645404 7 Li s - 73 1.630724 5 Li s 53 -1.314137 4 H s - 33 -1.301577 2 H s 99 -1.117155 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.413486D-01 - MO Center= -7.8D-01, -1.4D+00, -7.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.260830 4 H s 52 -2.144938 4 H s - 32 2.062995 2 H s 33 1.995914 2 H s - 131 1.753696 7 Li s 73 -1.630194 5 Li s - 24 1.375963 1 Li dxx 29 -1.351570 1 Li dzz - 127 -1.327867 7 Li s 69 1.294328 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.423360D-01 - MO Center= -7.1D-02, -1.2D+00, -7.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.780264 1 Li s 98 -5.749405 6 Li s - 33 4.585716 2 H s 53 4.432771 4 H s - 102 -2.292916 6 Li s 73 -2.068219 5 Li s - 131 -1.986180 7 Li s 6 -1.624836 1 Li s - 32 1.415051 2 H s 99 1.420893 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.555042D-01 - MO Center= 4.2D-02, -7.4D-01, 5.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.548352 5 Li s 127 -2.560872 7 Li s - 33 1.827849 2 H s 73 -1.808299 5 Li s - 131 1.785700 7 Li s 53 -1.776414 4 H s - 142 1.085924 7 Li dxy 87 -1.078949 5 Li dyz - 116 1.015305 6 Li dyz 113 -1.007084 6 Li dxy - - Vector 75 Occ=0.000000D+00 E= 2.755698D-01 - MO Center= -2.0D-01, -8.9D-01, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.213909 1 Li s 131 -3.973206 7 Li s - 32 3.912774 2 H s 52 3.928969 4 H s - 73 -3.915063 5 Li s 10 -3.530661 1 Li s - 33 3.410624 2 H s 53 3.423003 4 H s - 94 -2.769561 6 Li s 68 -1.791730 5 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.843172D-01 - MO Center= -4.7D-01, -9.9D-01, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.504879 1 Li s 102 -5.844651 6 Li s - 33 -2.899385 2 H s 53 -2.901479 4 H s - 10 2.302081 1 Li s 73 -2.038961 5 Li s - 131 -2.005604 7 Li s 94 1.960059 6 Li s - 95 -1.415445 6 Li px 97 -1.391524 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 3.042780D-01 - MO Center= -1.7D-01, -7.4D-01, -1.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.915139 5 Li s 131 -7.858271 7 Li s - 32 -5.118218 2 H s 52 5.066120 4 H s - 33 -4.003198 2 H s 53 3.988908 4 H s - 123 2.984010 7 Li s 65 -2.935702 5 Li s - 95 -2.802255 6 Li px 97 2.654392 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.054470D-01 - MO Center= 4.9D-02, -6.1D-01, -1.6D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.045610 1 Li s 102 7.016830 6 Li s - 14 -6.980285 1 Li s 94 -3.984092 6 Li s - 98 -3.795072 6 Li s 97 3.100630 6 Li pz - 7 3.032178 1 Li px 95 3.034792 6 Li px - 9 2.946172 1 Li pz 6 2.914936 1 Li s - - Vector 79 Occ=0.000000D+00 E= 3.265895D-01 - MO Center= -2.2D-01, 1.6D+00, -1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.507844 6 Li s 131 -3.097095 7 Li s - 73 -3.023144 5 Li s 123 2.586709 7 Li s - 65 2.564497 5 Li s 127 2.055565 7 Li s - 69 2.025733 5 Li s 14 1.920004 1 Li s - 10 -1.742469 1 Li s 42 -1.411645 3 H s - - Vector 80 Occ=0.000000D+00 E= 3.346117D-01 - MO Center= 2.1D-02, -1.6D-01, 5.0D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.726585 1 Li s 102 -11.697010 6 Li s - 98 3.377439 6 Li s 94 3.122070 6 Li s - 95 -2.531648 6 Li px 97 -2.492681 6 Li pz - 26 -2.382949 1 Li dxz 7 -2.202448 1 Li px - 9 -2.158199 1 Li pz 103 1.813577 6 Li px - - Vector 81 Occ=0.000000D+00 E= 3.453921D-01 - MO Center= -4.0D-01, -1.7D-01, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.584858 5 Li s 131 -9.573690 7 Li s - 17 2.632364 1 Li pz 15 -2.581566 1 Li px - 9 -2.521582 1 Li pz 7 2.452211 1 Li px - 65 -2.273514 5 Li s 123 2.275440 7 Li s - 32 2.189289 2 H s 52 -2.191600 4 H s - - Vector 82 Occ=0.000000D+00 E= 3.504986D-01 - MO Center= -4.3D-01, -5.0D-01, -4.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.406182 1 Li s 73 -2.463209 5 Li s - 131 -2.437632 7 Li s 6 -2.129275 1 Li s - 10 -2.136838 1 Li s 26 1.407092 1 Li dxz - 33 -1.176195 2 H s 53 -1.151165 4 H s - 32 -1.108779 2 H s 52 -1.096152 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.623622D-01 - MO Center= -6.6D-01, -8.5D-01, -6.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.558779 5 Li s 127 -1.540359 7 Li s - 33 1.266692 2 H s 53 -1.270567 4 H s - 131 -1.265840 7 Li s 52 -1.227898 4 H s - 32 1.215159 2 H s 73 1.209858 5 Li s - 28 1.134587 1 Li dyz 25 -1.126934 1 Li dxy - - Vector 84 Occ=0.000000D+00 E= 3.683633D-01 - MO Center= -5.2D-01, -4.0D-02, -5.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.772339 5 Li py 121 -0.772017 7 Li py - 125 0.708524 7 Li py 67 -0.704380 5 Li py - 131 -0.693117 7 Li s 71 0.686580 5 Li py - 129 -0.688794 7 Li py 73 0.660486 5 Li s - 33 -0.621918 2 H s 53 0.612283 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.745086D-01 - MO Center= -1.9D-01, -8.5D-01, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.131777 1 Li s 102 -2.592028 6 Li s - 98 -1.901262 6 Li s 94 -1.567253 6 Li s - 32 1.538919 2 H s 52 1.528861 4 H s - 73 -1.251279 5 Li s 131 -1.233079 7 Li s - 10 1.125022 1 Li s 6 1.083535 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.807255D-01 - MO Center= -4.4D-01, -5.3D-01, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.386792 1 Li s 10 -3.978437 1 Li s - 131 -3.164739 7 Li s 73 -3.132624 5 Li s - 102 -2.411638 6 Li s 6 -2.395316 1 Li s - 53 -2.106888 4 H s 33 -2.095057 2 H s - 127 1.940120 7 Li s 69 1.925550 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.854735D-01 - MO Center= 2.2D-02, -6.7D-01, -5.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.161042 2 H s 53 -2.125438 4 H s - 9 1.590912 1 Li pz 7 -1.541969 1 Li px - 66 -1.240647 5 Li px 126 1.227569 7 Li pz - 67 -1.181867 5 Li py 125 1.173403 7 Li py - 87 -0.982924 5 Li dyz 142 0.962448 7 Li dxy - - Vector 88 Occ=0.000000D+00 E= 3.900290D-01 - MO Center= -3.8D-01, -9.6D-01, -3.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.467010 1 Li s 73 -2.083120 5 Li s - 98 -2.080684 6 Li s 131 -2.052184 7 Li s - 94 -1.861668 6 Li s 102 1.776044 6 Li s - 115 1.021476 6 Li dyy 11 0.976302 1 Li px - 13 0.941130 1 Li pz 16 0.883335 1 Li py - - Vector 89 Occ=0.000000D+00 E= 3.989038D-01 - MO Center= -3.7D-01, -8.0D-01, -3.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.998910 1 Li s 73 -4.099014 5 Li s - 131 -4.096393 7 Li s 10 -3.013262 1 Li s - 26 -2.822470 1 Li dxz 6 -2.765205 1 Li s - 102 -1.601603 6 Li s 7 -1.449164 1 Li px - 9 -1.387307 1 Li pz 114 1.303929 6 Li dxz - - Vector 90 Occ=0.000000D+00 E= 4.058938D-01 - MO Center= -1.7D-02, -7.4D-01, -2.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.989439 1 Li pz 7 1.929719 1 Li px - 95 -1.911571 6 Li px 97 1.902319 6 Li pz - 66 1.738460 5 Li px 73 -1.743808 5 Li s - 126 -1.741313 7 Li pz 32 -1.697345 2 H s - 52 1.682183 4 H s 131 1.661247 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.112908D-01 - MO Center= 7.7D-01, -1.4D+00, 7.6D-01, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.555060 1 Li dxz 96 1.532645 6 Li py - 102 -1.472594 6 Li s 95 1.450649 6 Li px - 97 1.446497 6 Li pz 33 1.366976 2 H s - 53 1.369108 4 H s 32 1.214412 2 H s - 52 1.220059 4 H s 6 1.164883 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.231203D-01 - MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.335816 1 Li s 73 -2.491357 5 Li s - 131 -2.465247 7 Li s 7 2.320709 1 Li px - 9 2.254510 1 Li pz 26 2.196121 1 Li dxz - 95 2.189857 6 Li px 97 2.142280 6 Li pz - 114 -1.953550 6 Li dxz 8 -1.618080 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.331571D-01 - MO Center= -5.3D-02, -3.2D-01, -6.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -3.232928 1 Li pz 7 3.162256 1 Li px - 32 2.911369 2 H s 52 -2.870098 4 H s - 65 1.947878 5 Li s 123 -1.928684 7 Li s - 69 1.823588 5 Li s 83 -1.811665 5 Li dxx - 127 -1.820252 7 Li s 146 1.798392 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.439441D-01 - MO Center= -2.0D-01, -3.3D-01, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.250297 1 Li s 52 -3.767254 4 H s - 32 -3.707202 2 H s 73 -2.790751 5 Li s - 131 -2.789454 7 Li s 112 2.298371 6 Li dxx - 117 2.305625 6 Li dzz 95 -1.985045 6 Li px - 97 -1.977386 6 Li pz 146 1.757698 7 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.676330D-01 - MO Center= -1.4D-01, 1.9D-01, -1.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.210327 4 H s 32 3.114967 2 H s - 24 -2.891284 1 Li dxx 29 -2.865839 1 Li dzz - 6 2.700545 1 Li s 7 -2.404398 1 Li px - 9 -2.352542 1 Li pz 102 1.869743 6 Li s - 114 1.662247 6 Li dxz 27 -1.628057 1 Li dyy - - Vector 96 Occ=0.000000D+00 E= 4.722002D-01 - MO Center= 4.4D-02, 6.1D-01, 6.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.405781 2 H s 52 -4.350499 4 H s - 73 2.560890 5 Li s 131 -2.568885 7 Li s - 9 -1.693591 1 Li pz 69 -1.643827 5 Li s - 7 1.631268 1 Li px 127 1.632471 7 Li s - 53 1.597232 4 H s 33 -1.567108 2 H s - - Vector 97 Occ=0.000000D+00 E= 4.892268D-01 - MO Center= 2.1D-01, 4.3D-01, 2.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.138134 7 Li s 73 -2.099764 5 Li s - 32 2.030549 2 H s 52 -1.964784 4 H s - 68 1.708596 5 Li pz 124 -1.702796 7 Li px - 141 -1.344478 7 Li dxx 33 -1.335025 2 H s - 88 1.340896 5 Li dzz 53 1.279315 4 H s - - Vector 98 Occ=0.000000D+00 E= 5.025695D-01 - MO Center= 1.5D-01, 1.7D+00, 1.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.146718 1 Li s 102 -2.789464 6 Li s - 95 2.070959 6 Li px 42 2.059685 3 H s - 97 2.042933 6 Li pz 10 -1.827864 1 Li s - 149 -1.784818 8 H s 112 -1.693125 6 Li dxx - 117 -1.682318 6 Li dzz 150 1.659337 8 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.999 0.726 0.905 0.750 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.886 0.766 0.858 0.973 0.936 0.892 0.650 0.821 0.606 0.623 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 24 26 24 27 28 29 30 - overlap 0.620 0.677 0.854 0.660 0.685 0.503 0.781 0.631 0.850 0.726 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.915 0.934 0.900 0.939 0.762 0.922 0.826 0.671 0.974 0.713 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.972 0.801 0.766 0.766 0.805 0.874 0.711 0.673 0.668 0.977 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 58 59 57 60 - overlap 0.846 0.941 0.882 0.883 0.866 0.951 0.774 0.958 0.845 0.938 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.941 0.981 0.986 0.953 0.923 0.992 0.924 0.848 0.862 0.982 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 78 77 79 80 - overlap 0.976 0.987 0.986 0.994 0.791 0.805 0.940 0.972 0.908 0.881 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 84 88 84 86 89 90 - overlap 0.945 0.805 0.945 0.941 0.702 0.840 0.662 0.868 0.791 0.877 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 99 100 - overlap 0.909 0.995 0.856 0.875 0.994 0.983 0.986 0.996 0.996 0.997 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.998 0.999 0.999 0.997 0.996 0.915 0.991 0.915 0.998 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 119 118 - overlap 0.995 0.789 0.743 0.795 0.684 0.796 0.786 0.795 0.626 0.952 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 124 122 125 127 126 128 130 129 - overlap 0.675 0.560 0.849 0.579 0.785 0.996 0.902 0.984 0.995 0.997 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.994 0.980 0.970 0.979 0.936 0.963 1.000 0.999 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 149 148 147 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.998 0.771 0.997 0.770 0.831 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.831 0.998 1.000 0.983 0.982 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.38724580 y = -1.09574326 z = -0.38743348 - - moments of inertia (a.u.) - ------------------ - 454.887883623773 4.100645002820 142.029673943255 - 4.100645002820 571.249060973027 4.873533194748 - 142.029673943255 4.873533194748 450.120025504504 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.423267 3.676408 0.853070 -4.106211 - 1 0 1 0 -1.084494 5.094450 4.636016 -10.814961 - 1 0 0 1 0.409531 3.643466 0.868990 -4.102926 - - 2 2 0 0 0.576162 -73.938896 -54.779378 129.294437 - 2 1 1 0 -0.486258 -5.222908 -3.840802 8.577453 - 2 1 0 1 -12.814059 23.472126 26.313464 -62.599648 - 2 0 2 0 -10.518728 -77.419310 -70.924838 137.825420 - 2 0 1 1 -0.582882 -5.178569 -3.863766 8.459453 - 2 0 0 2 1.014691 -74.793536 -55.740087 131.548314 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.020271 -2.874884 -2.005532 -0.000660 0.000038 -0.000667 - 2 h -1.794589 -2.458008 2.407902 0.000663 0.000323 0.000478 - 3 h 0.190946 6.199568 0.219698 -0.005626 -0.000200 -0.005621 - 4 h 2.392823 -2.438622 -1.854611 0.000521 0.000395 0.000451 - 5 li 2.714515 -0.141363 -4.912417 -0.000388 0.000376 0.000687 - 6 li 2.094730 -2.888550 2.049048 -0.000318 -0.000300 -0.000187 - 7 li -4.865461 -0.173717 2.790075 0.000580 0.000455 -0.000363 - 8 h 1.334071 6.117644 1.360561 0.005228 -0.001086 0.005223 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.80 | - ---------------------------------------- - | WALL | 0.01 | 4.81 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -29.70537587 -4.6D-04 0.00563 0.00226 0.07530 0.13479 1985.5 - - - Limiting step in negative mode 1 eval=-7.0D-04 grad=-1.3D-03 step= 9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 21.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1936.7 - Time prior to 1st pass: 1936.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7056747522 -4.63D+01 1.46D-04 2.26D-05 1940.7 - 4.79D-05 2.12D-05 - d= 0,ls=0.0,diis 2 -29.7056906360 -1.59D-05 9.37D-05 2.31D-06 1944.6 - 1.81D-05 2.21D-06 - d= 0,ls=0.0,diis 3 -29.7056922159 -1.58D-06 2.90D-05 3.24D-07 1948.4 - 6.06D-06 2.68D-07 - d= 0,ls=0.0,diis 4 -29.7056923471 -1.31D-07 2.43D-05 1.61D-07 1952.3 - 3.14D-06 8.11D-08 - d= 0,ls=0.0,diis 5 -29.7056925905 -2.43D-07 1.13D-05 5.80D-08 1956.2 - 1.55D-06 2.47D-08 - d= 0,ls=0.0,diis 6 -29.7056927348 -1.44D-07 2.13D-06 3.14D-09 1960.1 - 6.76D-07 1.85D-09 - - - Total DFT energy = -29.705692734828 - One electron energy = -72.028566090423 - Coulomb energy = 31.525751372297 - Exchange-Corr. energy = -5.833557067040 - Nuclear repulsion energy = 16.630679050339 - - Numeric. integr. density = 15.000003249254 - - Total iterative time = 23.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782216D+00 - MO Center= -2.6D+00, -1.2D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587304 7 Li s 119 0.436047 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782064D+00 - MO Center= 1.4D+00, -9.9D-02, -2.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587295 5 Li s 61 0.436063 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.767374D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587290 6 Li s 90 0.435386 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.755606D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588098 1 Li s 2 0.431659 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.613539D-01 - MO Center= 4.2D-01, 3.3D+00, 4.3D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247767 3 H s 148 0.247351 8 H s - 149 0.197718 8 H s 42 0.189632 3 H s - 40 0.181245 3 H s 147 0.181808 8 H s - 14 -0.178641 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.901563D-01 - MO Center= 7.0D-02, -1.2D+00, 5.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.252402 2 H s 52 0.252659 4 H s - 94 0.228758 6 Li s 6 0.197481 1 Li s - 31 0.166927 2 H s 51 0.167048 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.605264D-01 - MO Center= 9.0D-02, -1.2D+00, 8.1D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.304694 2 H s 52 -0.304539 4 H s - 31 0.187970 2 H s 51 -0.187875 4 H s - 65 -0.160352 5 Li s 123 0.160448 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.673972D-01 - MO Center= -1.4D+00, -3.0D-01, -1.4D+00, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.384732 1 Li s 10 0.378432 1 Li s - 102 -0.370152 6 Li s 123 0.225589 7 Li s - 65 0.223885 5 Li s 6 0.221797 1 Li s - 98 -0.190598 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.437810D-01 - MO Center= -1.2D+00, 2.0D-01, -1.2D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.480195 5 Li s 131 -0.479694 7 Li s - 69 0.337238 5 Li s 127 -0.337160 7 Li s - 65 0.325871 5 Li s 123 -0.326684 7 Li s - 124 0.152989 7 Li px 68 -0.150470 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.304880D-01 - MO Center= 5.4D-01, -1.2D-01, 5.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.766242 6 Li s 69 0.311706 5 Li s - 127 0.309609 7 Li s 14 -0.291509 1 Li s - 6 -0.245464 1 Li s 94 0.224552 6 Li s - 70 0.175749 5 Li px 130 0.175156 7 Li pz - 65 0.166486 5 Li s 123 0.166590 7 Li s - - Vector 11 Occ=0.000000D+00 E=-1.211053D-01 - MO Center= -1.8D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.063819 1 Li s 73 -1.010942 5 Li s - 131 -1.011006 7 Li s 98 0.443991 6 Li s - 16 0.251292 1 Li py 102 0.251119 6 Li s - 33 -0.210301 2 H s 53 -0.208907 4 H s - 10 0.188684 1 Li s 15 0.170650 1 Li px - - Vector 12 Occ=0.000000D+00 E=-1.134507D-01 - MO Center= 5.8D-01, -6.6D-01, 5.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.829961 6 Li s 14 -0.899628 1 Li s - 73 -0.463701 5 Li s 131 -0.461883 7 Li s - 99 0.275586 6 Li px 101 0.272076 6 Li pz - 10 0.269259 1 Li s 103 -0.239802 6 Li px - 94 0.238573 6 Li s 105 -0.235538 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.124074D-01 - MO Center= 2.9D-01, -9.5D-02, 3.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.632519 5 Li s 131 -1.630445 7 Li s - 17 0.470029 1 Li pz 15 -0.463772 1 Li px - 33 0.427842 2 H s 53 -0.429332 4 H s - 70 0.344541 5 Li px 130 -0.343224 7 Li pz - 76 0.243117 5 Li pz 132 -0.240361 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.350998D-02 - MO Center= 6.9D-01, -5.3D-01, 6.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.383499 1 Li s 102 -2.269452 6 Li s - 150 -0.732576 8 H s 43 0.685938 3 H s - 100 -0.561324 6 Li py 104 -0.534337 6 Li py - 15 0.400529 1 Li px 17 0.395233 1 Li pz - 103 0.365387 6 Li px 105 0.357717 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.310064D-02 - MO Center= -5.1D-01, -1.4D+00, -4.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.446249 7 Li py 71 0.442303 5 Li py - 33 -0.257606 2 H s 53 0.256669 4 H s - 133 -0.255003 7 Li py 75 0.251983 5 Li py - 99 -0.238943 6 Li px 101 0.239485 6 Li pz - 131 0.198588 7 Li s 73 -0.184750 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.323576D-02 - MO Center= -1.0D-01, 9.8D-01, -9.6D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.595099 1 Li s 69 -0.594986 5 Li s - 127 -0.597718 7 Li s 73 0.576938 5 Li s - 131 0.574532 7 Li s 150 0.545127 8 H s - 16 -0.471594 1 Li py 43 -0.403606 3 H s - 12 -0.388453 1 Li py 71 0.383084 5 Li py - - Vector 17 Occ=0.000000D+00 E=-7.832122D-02 - MO Center= -3.4D-01, -8.0D-01, -3.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.112407 1 Li s 33 -1.025583 2 H s - 53 -1.018617 4 H s 73 -0.959205 5 Li s - 131 -0.943002 7 Li s 69 0.696501 5 Li s - 127 0.697319 7 Li s 128 0.617564 7 Li px - 72 0.609426 5 Li pz 74 0.482917 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.449424D-02 - MO Center= 6.3D-01, -8.4D-01, 6.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.477001 4 H s 33 1.468745 2 H s - 101 -0.733173 6 Li pz 99 0.720563 6 Li px - 105 -0.605758 6 Li pz 72 0.599368 5 Li pz - 103 0.600982 6 Li px 128 -0.586245 7 Li px - 73 -0.560037 5 Li s 69 0.548800 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.237320D-02 - MO Center= -9.4D-01, -1.4D+00, -9.5D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.569568 1 Li s 102 -5.940774 6 Li s - 73 -2.674317 5 Li s 131 -2.673193 7 Li s - 103 0.889419 6 Li px 105 0.885363 6 Li pz - 15 0.863718 1 Li px 17 0.849074 1 Li pz - 98 0.851266 6 Li s 16 0.771142 1 Li py - - Vector 20 Occ=0.000000D+00 E=-7.101929D-02 - MO Center= -1.2D+00, 6.4D-01, -1.2D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -4.478518 6 Li s 73 4.194075 5 Li s - 131 4.203633 7 Li s 14 -2.825656 1 Li s - 104 -1.035900 6 Li py 98 -1.012720 6 Li s - 43 0.898643 3 H s 76 0.809090 5 Li pz - 132 0.802813 7 Li px 150 -0.793730 8 H s - - Vector 21 Occ=0.000000D+00 E=-6.668845D-02 - MO Center= -8.4D-02, -2.0D+00, -1.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.881429 6 Li s 14 2.788389 1 Li s - 104 -0.773697 6 Li py 16 0.684546 1 Li py - 73 -0.681977 5 Li s 131 -0.664348 7 Li s - 10 0.656990 1 Li s 150 -0.658475 8 H s - 74 0.654489 5 Li px 134 0.640896 7 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.562814D-02 - MO Center= -2.0D+00, 1.6D+00, -2.0D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.147170 5 Li s 131 -2.131006 7 Li s - 69 -1.400661 5 Li s 127 1.399318 7 Li s - 74 -0.702800 5 Li px 134 0.701229 7 Li pz - 133 -0.382069 7 Li py 75 0.378604 5 Li py - 71 0.343171 5 Li py 129 -0.342765 7 Li py - - Vector 23 Occ=0.000000D+00 E=-6.311315D-02 - MO Center= 3.2D-01, 5.0D-01, 3.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.458706 6 Li pz 103 1.430897 6 Li px - 17 1.285523 1 Li pz 15 -1.268312 1 Li px - 132 1.082444 7 Li px 76 -1.076894 5 Li pz - 74 -0.993083 5 Li px 134 0.992287 7 Li pz - 101 -0.789657 6 Li pz 99 0.773049 6 Li px - - Vector 24 Occ=0.000000D+00 E=-6.029263D-02 - MO Center= -5.1D-01, 1.2D+00, -5.3D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.444359 1 Li s 73 -7.658363 5 Li s - 131 -7.640921 7 Li s 10 4.072787 1 Li s - 76 -1.948814 5 Li pz 132 -1.926483 7 Li px - 134 1.697829 7 Li pz 74 1.674587 5 Li px - 69 -1.406236 5 Li s 127 -1.396539 7 Li s - - Vector 25 Occ=0.000000D+00 E=-5.796279D-02 - MO Center= 1.2D+00, -1.9D+00, 1.2D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.763841 1 Li s 73 -5.199860 5 Li s - 131 -5.193771 7 Li s 98 -1.910429 6 Li s - 16 1.367917 1 Li py 134 1.030578 7 Li pz - 74 1.015526 5 Li px 33 0.902781 2 H s - 53 0.903684 4 H s 103 0.765728 6 Li px - - Vector 26 Occ=0.000000D+00 E=-5.514815D-02 - MO Center= -9.3D-01, -2.1D-01, -9.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.230431 6 Li s 14 -9.307425 1 Li s - 131 -6.937312 7 Li s 73 -6.800616 5 Li s - 103 -3.933293 6 Li px 105 -3.927242 6 Li pz - 15 -3.409182 1 Li px 17 -3.197805 1 Li pz - 10 -2.462219 1 Li s 98 2.399702 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.393289D-02 - MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.586953 1 Li pz 15 4.384936 1 Li px - 73 -4.004882 5 Li s 131 3.658757 7 Li s - 103 -1.781718 6 Li px 105 1.641690 6 Li pz - 132 -1.038757 7 Li px 76 0.968677 5 Li pz - 72 0.714962 5 Li pz 128 -0.718132 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.836412D-02 - MO Center= -2.3D-01, -1.4D+00, -1.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 -1.226143 7 Li py 15 1.183670 1 Li px - 17 -1.186782 1 Li pz 75 1.140417 5 Li py - 76 1.036271 5 Li pz 132 -0.969608 7 Li px - 134 0.934532 7 Li pz 74 -0.898039 5 Li px - 69 -0.530575 5 Li s 127 0.507766 7 Li s - - Vector 29 Occ=0.000000D+00 E=-4.810745D-02 - MO Center= 5.6D-01, -1.5D+00, 4.6D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.785083 6 Li s 14 -4.133765 1 Li s - 73 -1.513358 5 Li s 131 -1.460330 7 Li s - 75 1.189926 5 Li py 104 -1.182194 6 Li py - 98 1.155293 6 Li s 133 1.097796 7 Li py - 132 -1.088597 7 Li px 76 -1.006103 5 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.619431D-02 - MO Center= -1.5D+00, -2.1D+00, -1.4D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.320801 1 Li s 73 -9.753014 5 Li s - 131 -9.746374 7 Li s 16 4.470396 1 Li py - 15 3.127842 1 Li px 17 3.121798 1 Li pz - 76 -2.144962 5 Li pz 132 -2.119766 7 Li px - 10 1.084103 1 Li s 104 1.066592 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.783543D-02 - MO Center= -3.4D-01, -1.3D+00, -3.5D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 31.195598 5 Li s 131 -30.964926 7 Li s - 17 11.379645 1 Li pz 15 -11.229797 1 Li px - 74 -5.236932 5 Li px 134 5.256703 7 Li pz - 75 -4.412973 5 Li py 133 4.351574 7 Li py - 69 2.841741 5 Li s 127 -2.836441 7 Li s - - Vector 32 Occ=0.000000D+00 E=-3.640772D-02 - MO Center= 5.0D-01, -1.7D+00, 5.1D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.523218 1 Li s 131 -20.232812 7 Li s - 73 -19.765789 5 Li s 102 15.053369 6 Li s - 76 -4.164315 5 Li pz 132 -4.183590 7 Li px - 104 3.016632 6 Li py 134 2.637288 7 Li pz - 133 2.543645 7 Li py 75 2.507232 5 Li py - - Vector 33 Occ=0.000000D+00 E=-3.408538D-02 - MO Center= -9.7D-01, -5.9D-01, -9.5D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.680474 1 Li s 73 -16.307691 5 Li s - 131 -16.353027 7 Li s 102 -12.854361 6 Li s - 16 6.486975 1 Li py 74 4.754659 5 Li px - 134 4.777304 7 Li pz 17 2.340832 1 Li pz - 15 2.325032 1 Li px 104 -1.695837 6 Li py - - Vector 34 Occ=0.000000D+00 E=-3.169097D-02 - MO Center= 1.6D+00, -1.8D+00, 1.6D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -4.189637 6 Li pz 103 4.163493 6 Li px - 74 -2.574822 5 Li px 134 2.563650 7 Li pz - 17 1.834237 1 Li pz 15 -1.750942 1 Li px - 101 1.361402 6 Li pz 99 -1.342679 6 Li px - 53 1.201130 4 H s 33 -1.182537 2 H s - - Vector 35 Occ=0.000000D+00 E=-2.798166D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 49.904608 1 Li s 102 -31.991602 6 Li s - 73 -10.245931 5 Li s 15 8.375361 1 Li px - 17 7.513255 1 Li pz 131 -7.023217 7 Li s - 103 6.143390 6 Li px 105 5.732774 6 Li pz - 10 -2.096184 1 Li s 76 -1.902665 5 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.755689D-02 - MO Center= -1.3D+00, 9.9D-01, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -30.508877 7 Li s 73 29.793343 5 Li s - 17 7.127769 1 Li pz 132 -6.271903 7 Li px - 15 -6.224024 1 Li px 76 6.177307 5 Li pz - 75 -3.973270 5 Li py 133 3.975112 7 Li py - 134 3.885990 7 Li pz 105 3.783180 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.390594D-02 - MO Center= 5.2D-01, -2.4D-01, 4.8D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.942012 1 Li s 10 9.037449 1 Li s - 131 -7.473381 7 Li s 73 -7.367249 5 Li s - 69 -4.749859 5 Li s 127 -4.722215 7 Li s - 98 -3.482175 6 Li s 102 2.965980 6 Li s - 12 2.494901 1 Li py 130 2.018151 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.270401D-02 - MO Center= 1.1D+00, -9.0D-01, 1.0D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 40.836273 6 Li s 14 -28.108007 1 Li s - 103 -7.480409 6 Li px 105 -7.350482 6 Li pz - 10 -6.378736 1 Li s 73 -6.129108 5 Li s - 131 -5.921074 7 Li s 15 -3.684056 1 Li px - 17 -3.699265 1 Li pz 33 2.813568 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.927371D-02 - MO Center= -1.7D-01, 1.3D+00, -1.7D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.272889 7 Li s 73 16.168348 5 Li s - 17 7.403638 1 Li pz 15 -7.225285 1 Li px - 69 -5.368577 5 Li s 127 5.377646 7 Li s - 13 -3.449139 1 Li pz 11 3.402181 1 Li px - 75 -3.319859 5 Li py 133 3.295686 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.832934D-02 - MO Center= 1.0D+00, -2.1D-01, 1.0D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 47.146200 1 Li s 102 -25.113668 6 Li s - 73 -11.078866 5 Li s 131 -11.006600 7 Li s - 98 -8.079946 6 Li s 16 5.255057 1 Li py - 15 4.975803 1 Li px 17 4.834831 1 Li pz - 103 3.401781 6 Li px 105 3.394462 6 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.485968D-02 - MO Center= -5.7D-01, 4.3D-01, -5.7D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.583847 6 Li s 73 -11.237182 5 Li s - 131 -11.132948 7 Li s 14 6.964143 1 Li s - 98 3.618028 6 Li s 43 2.813459 3 H s - 16 2.589523 1 Li py 76 -2.047628 5 Li pz - 132 -2.001510 7 Li px 103 -1.874058 6 Li px - - Vector 42 Occ=0.000000D+00 E= 1.250954D-03 - MO Center= -4.3D-01, -1.7D+00, -4.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.237329 7 Li s 73 14.142268 5 Li s - 17 7.198120 1 Li pz 15 -7.030677 1 Li px - 75 -2.420392 5 Li py 133 2.426557 7 Li py - 53 2.067001 4 H s 33 -2.054678 2 H s - 134 1.825040 7 Li pz 74 -1.789781 5 Li px - - Vector 43 Occ=0.000000D+00 E= 4.298901D-03 - MO Center= -3.3D-01, -6.1D-01, -3.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.342968 1 Li s 102 4.821712 6 Li s - 69 -4.403412 5 Li s 127 -4.409840 7 Li s - 98 -2.300456 6 Li s 33 2.125485 2 H s - 53 2.128523 4 H s 16 1.719651 1 Li py - 11 1.703185 1 Li px 13 1.681839 1 Li pz - - Vector 44 Occ=0.000000D+00 E= 6.561339D-03 - MO Center= 2.6D-03, -7.6D-01, 1.1D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.592577 1 Li s 73 -17.286015 5 Li s - 131 -17.128459 7 Li s 102 6.049329 6 Li s - 98 -5.371860 6 Li s 10 4.873099 1 Li s - 16 3.569005 1 Li py 76 -3.414320 5 Li pz - 132 -3.373304 7 Li px 69 -2.818017 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.247791D-02 - MO Center= -1.1D+00, -1.3D+00, -1.0D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.296146 5 Li s 131 -2.289311 7 Li s - 11 -1.504962 1 Li px 33 -1.501935 2 H s - 13 1.479083 1 Li pz 53 1.456827 4 H s - 105 1.264146 6 Li pz 103 -1.167051 6 Li px - 72 1.079119 5 Li pz 128 -1.042246 7 Li px - - Vector 46 Occ=0.000000D+00 E= 1.437073D-02 - MO Center= -1.4D-01, -1.3D+00, -3.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.317900 5 Li s 131 -8.793336 7 Li s - 33 -6.165613 2 H s 53 6.170727 4 H s - 69 -2.957904 5 Li s 127 2.244099 7 Li s - 76 1.993037 5 Li pz 15 -1.908935 1 Li px - 132 -1.575295 7 Li px 14 -1.532961 1 Li s - - Vector 47 Occ=0.000000D+00 E= 1.465362D-02 - MO Center= 8.4D-02, 5.8D-01, 2.7D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.734548 1 Li s 10 -8.465072 1 Li s - 131 -7.895397 7 Li s 73 -5.939130 5 Li s - 98 3.477088 6 Li s 127 3.457095 7 Li s - 69 2.882708 5 Li s 11 -2.427729 1 Li px - 13 -2.194157 1 Li pz 132 -2.035893 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.128814D-02 - MO Center= -8.9D-01, -5.3D-01, -8.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.311666 1 Li s 131 -6.349123 7 Li s - 73 -6.256266 5 Li s 98 -4.093325 6 Li s - 102 3.266716 6 Li s 16 2.469751 1 Li py - 15 2.267910 1 Li px 17 2.272343 1 Li pz - 33 1.997564 2 H s 53 1.981729 4 H s - - Vector 49 Occ=0.000000D+00 E= 2.715874D-02 - MO Center= 2.0D-01, -9.5D-01, 2.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.265795 6 Li s 14 -14.592887 1 Li s - 98 -12.560991 6 Li s 10 4.709956 1 Li s - 131 -4.523435 7 Li s 73 -4.327346 5 Li s - 103 -3.819057 6 Li px 105 -3.711064 6 Li pz - 15 -2.896399 1 Li px 127 2.840664 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.838561D-02 - MO Center= 2.4D-01, -8.1D-01, 2.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.676452 5 Li s 131 -6.556989 7 Li s - 105 2.623673 6 Li pz 103 -2.539831 6 Li px - 69 -2.351410 5 Li s 127 2.328751 7 Li s - 101 -2.053431 6 Li pz 99 1.973787 6 Li px - 76 1.757838 5 Li pz 132 -1.752192 7 Li px - - Vector 51 Occ=0.000000D+00 E= 3.623988D-02 - MO Center= -4.1D-01, -4.7D-01, -3.6D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.363690 1 Li s 131 4.261777 7 Li s - 14 -4.084074 1 Li s 33 -3.806591 2 H s - 53 -3.725429 4 H s 102 -3.621170 6 Li s - 73 3.403820 5 Li s 98 -2.462932 6 Li s - 100 -1.958961 6 Li py 69 1.886697 5 Li s - - Vector 52 Occ=0.000000D+00 E= 3.762091D-02 - MO Center= -6.5D-01, -1.2D-01, -6.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.821156 5 Li s 131 -26.613392 7 Li s - 17 7.900656 1 Li pz 15 -7.784316 1 Li px - 127 4.118535 7 Li s 69 -4.081565 5 Li s - 74 -3.963802 5 Li px 134 3.980396 7 Li pz - 76 3.442289 5 Li pz 132 -3.393617 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.051612D-02 - MO Center= -5.3D-01, -2.0D+00, -5.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.391259 1 Li s 131 -13.958193 7 Li s - 73 -13.776359 5 Li s 102 -13.668607 6 Li s - 10 -5.561378 1 Li s 15 3.853550 1 Li px - 17 3.858897 1 Li pz 16 3.330981 1 Li py - 33 3.257012 2 H s 53 3.234073 4 H s - - Vector 54 Occ=0.000000D+00 E= 4.960698D-02 - MO Center= -4.9D-01, -1.1D+00, -4.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.856277 1 Li s 10 -11.262166 1 Li s - 73 -9.579515 5 Li s 131 -9.587820 7 Li s - 69 4.894758 5 Li s 127 4.898692 7 Li s - 33 -3.481500 2 H s 53 -3.480729 4 H s - 16 2.865089 1 Li py 98 2.366798 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.391573D-02 - MO Center= -7.5D-01, -7.0D-01, -7.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.726996 1 Li s 102 -8.652535 6 Li s - 98 4.222011 6 Li s 10 3.659561 1 Li s - 12 3.046258 1 Li py 127 -3.043998 7 Li s - 69 -2.858692 5 Li s 53 -2.595677 4 H s - 33 -2.420579 2 H s 15 2.271406 1 Li px - - Vector 56 Occ=0.000000D+00 E= 5.816051D-02 - MO Center= 2.2D-01, -5.2D-01, 2.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.732934 5 Li s 131 -10.761070 7 Li s - 33 -4.752263 2 H s 53 4.600143 4 H s - 69 -3.888505 5 Li s 127 3.759277 7 Li s - 17 2.380520 1 Li pz 15 -2.264164 1 Li px - 76 2.263641 5 Li pz 132 -2.243980 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.021614D-02 - MO Center= -6.2D-01, -9.8D-01, -6.3D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.150853 2 H s 53 8.141652 4 H s - 14 -5.175046 1 Li s 127 -2.984053 7 Li s - 69 -2.940821 5 Li s 98 -2.790862 6 Li s - 131 2.748902 7 Li s 73 2.734623 5 Li s - 10 -2.361818 1 Li s 11 -1.928706 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.331280D-02 - MO Center= -8.6D-01, -9.5D-01, -8.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.510804 5 Li s 131 5.354898 7 Li s - 69 5.060573 5 Li s 127 -5.010459 7 Li s - 13 3.484496 1 Li pz 11 -3.429277 1 Li px - 17 -2.976589 1 Li pz 15 2.858136 1 Li px - 70 -1.877200 5 Li px 130 1.884517 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.444100D-02 - MO Center= 3.1D-01, 2.4D+00, 3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.325430 6 Li s 14 -18.756244 1 Li s - 150 -5.026984 8 H s 43 4.982801 3 H s - 103 -3.675279 6 Li px 105 -3.640677 6 Li pz - 10 -2.700078 1 Li s 15 -2.590745 1 Li px - 17 -2.508885 1 Li pz 149 2.481749 8 H s - - Vector 60 Occ=0.000000D+00 E= 9.303348D-02 - MO Center= 3.2D-01, -8.0D-01, 3.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.051877 1 Li s 98 -7.092678 6 Li s - 10 5.581563 1 Li s 73 -4.635157 5 Li s - 131 -4.635813 7 Li s 33 2.974387 2 H s - 53 2.974276 4 H s 69 -2.981180 5 Li s - 127 -2.956307 7 Li s 99 2.229541 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.163233D-01 - MO Center= -2.7D-01, -7.4D-01, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.936170 1 Li s 102 -3.551683 6 Li s - 33 1.577272 2 H s 53 1.555063 4 H s - 69 -0.934411 5 Li s 127 -0.933408 7 Li s - 94 -0.797762 6 Li s 15 0.763269 1 Li px - 17 0.756428 1 Li pz 143 -0.643233 7 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.171634D-01 - MO Center= -4.8D-01, -3.7D-01, -4.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.098203 7 Li s 73 -1.092575 5 Li s - 53 1.070375 4 H s 32 1.025245 2 H s - 33 -1.026555 2 H s 52 -1.028701 4 H s - 13 0.652572 1 Li pz 11 -0.632580 1 Li px - 83 -0.529630 5 Li dxx 146 0.518639 7 Li dzz - - Vector 63 Occ=0.000000D+00 E= 1.332645D-01 - MO Center= 1.5D-02, -8.9D-01, 1.4D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.498111 2 H s 53 -4.501597 4 H s - 73 -1.076330 5 Li s 131 1.067457 7 Li s - 13 -0.941144 1 Li pz 11 0.922971 1 Li px - 32 -0.606166 2 H s 69 0.608341 5 Li s - 52 0.602729 4 H s 116 0.604294 6 Li dyz - - Vector 64 Occ=0.000000D+00 E= 1.391394D-01 - MO Center= -5.3D-01, -7.6D-01, -5.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.556066 1 Li s 98 -3.296986 6 Li s - 33 2.105013 2 H s 53 2.059413 4 H s - 69 -2.042197 5 Li s 127 -2.045802 7 Li s - 14 -1.404618 1 Li s 102 1.197425 6 Li s - 6 -1.086922 1 Li s 99 1.058656 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.673288D-01 - MO Center= -5.0D-01, -4.0D-01, -5.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.838779 4 H s 33 2.787050 2 H s - 131 2.609977 7 Li s 73 -2.586221 5 Li s - 17 -1.068187 1 Li pz 15 1.053501 1 Li px - 143 -0.772386 7 Li dxz 65 0.764406 5 Li s - 85 0.768188 5 Li dxz 123 -0.745894 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.692427D-01 - MO Center= -2.5D-01, -6.6D-01, -2.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.732933 1 Li s 98 -2.649403 6 Li s - 102 2.611103 6 Li s 33 2.345832 2 H s - 53 2.265173 4 H s 69 -1.937909 5 Li s - 127 -1.940637 7 Li s 73 -1.749039 5 Li s - 131 -1.655874 7 Li s 12 1.364235 1 Li py - - Vector 67 Occ=0.000000D+00 E= 1.754865D-01 - MO Center= 4.5D-02, -6.9D-01, 6.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.292470 7 Li s 73 1.265474 5 Li s - 116 -0.805385 6 Li dyz 113 0.788454 6 Li dxy - 145 0.753727 7 Li dyz 84 -0.748248 5 Li dxy - 142 0.646706 7 Li dxy 87 -0.637796 5 Li dyz - 17 0.626458 1 Li pz 15 -0.622318 1 Li px - - Vector 68 Occ=0.000000D+00 E= 2.079331D-01 - MO Center= -1.3D-01, -9.0D-01, -1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.002444 1 Li s 102 2.267873 6 Li s - 98 -1.957240 6 Li s 33 1.822973 2 H s - 53 1.794503 4 H s 69 -1.666768 5 Li s - 127 -1.643198 7 Li s 73 -1.595148 5 Li s - 131 -1.575438 7 Li s 11 1.079874 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.118808D-01 - MO Center= 3.4D-02, -1.1D+00, 4.8D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.226133 1 Li s 53 3.457771 4 H s - 33 3.436079 2 H s 127 -2.145138 7 Li s - 69 -2.126208 5 Li s 98 -1.750621 6 Li s - 73 -1.629068 5 Li s 131 -1.633371 7 Li s - 114 1.442326 6 Li dxz 94 -1.298738 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.149365D-01 - MO Center= -4.5D-01, -9.4D-01, -4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.148134 2 H s 53 -2.157272 4 H s - 131 1.143369 7 Li s 73 -1.131822 5 Li s - 84 -1.042720 5 Li dxy 145 1.043829 7 Li dyz - 69 -0.990817 5 Li s 127 0.961960 7 Li s - 17 -0.947069 1 Li pz 15 0.940268 1 Li px - - Vector 71 Occ=0.000000D+00 E= 2.229614D-01 - MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.190122 6 Li s 102 -2.861646 6 Li s - 131 2.354431 7 Li s 73 2.340228 5 Li s - 14 -1.986829 1 Li s 127 -1.888699 7 Li s - 53 -1.870450 4 H s 69 -1.867142 5 Li s - 33 -1.855123 2 H s 10 1.777969 1 Li s - - Vector 72 Occ=0.000000D+00 E= 2.411702D-01 - MO Center= -6.6D-01, -1.4D+00, -6.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.312058 2 H s 53 -2.287610 4 H s - 32 2.098195 2 H s 52 -2.092736 4 H s - 73 -1.492691 5 Li s 131 1.480383 7 Li s - 24 1.334270 1 Li dxx 29 -1.328470 1 Li dzz - 127 -1.162503 7 Li s 69 1.155146 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.482590D-01 - MO Center= -6.1D-02, -1.1D+00, -6.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.552585 1 Li s 98 -4.778496 6 Li s - 33 3.934913 2 H s 53 3.908789 4 H s - 102 -2.080250 6 Li s 6 -1.779503 1 Li s - 131 -1.599793 7 Li s 73 -1.580118 5 Li s - 10 -1.371141 1 Li s 99 1.227762 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.570759D-01 - MO Center= -2.1D-02, -7.3D-01, -7.4D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -2.095161 7 Li s 69 2.083634 5 Li s - 33 1.756952 2 H s 53 -1.727803 4 H s - 73 -1.051172 5 Li s 131 1.030872 7 Li s - 113 -0.952664 6 Li dxy 116 0.954930 6 Li dyz - 128 -0.931938 7 Li px 142 0.928788 7 Li dxy - - Vector 75 Occ=0.000000D+00 E= 2.832141D-01 - MO Center= -5.7D-01, -5.8D-01, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.144076 1 Li s 102 -3.824121 6 Li s - 73 -3.560016 5 Li s 131 -3.571181 7 Li s - 10 1.731836 1 Li s 32 1.318496 2 H s - 52 1.319584 4 H s 12 1.131418 1 Li py - 15 1.128761 1 Li px 17 1.119140 1 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.854999D-01 - MO Center= -2.5D-02, -1.1D+00, -5.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.975795 1 Li s 33 -4.115406 2 H s - 53 -4.128793 4 H s 14 -3.632938 1 Li s - 32 -3.592337 2 H s 52 -3.610231 4 H s - 131 2.727838 7 Li s 73 2.685761 5 Li s - 94 2.516008 6 Li s 102 -2.421701 6 Li s - - Vector 77 Occ=0.000000D+00 E= 3.121778D-01 - MO Center= 2.3D-01, -1.0D+00, 2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.924233 1 Li s 102 -8.849325 6 Li s - 10 -5.460032 1 Li s 94 4.869785 6 Li s - 98 4.221920 6 Li s 95 -3.623860 6 Li px - 97 -3.483438 6 Li pz 6 -3.143483 1 Li s - 7 -3.141517 1 Li px 9 -3.080297 1 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.185154D-01 - MO Center= 4.7D-02, -9.3D-01, 1.9D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.641633 5 Li s 131 5.565147 7 Li s - 52 -5.530406 4 H s 32 5.498982 2 H s - 33 4.500096 2 H s 53 -4.500067 4 H s - 97 -3.048673 6 Li pz 95 2.961817 6 Li px - 65 2.770434 5 Li s 123 -2.679096 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.345916D-01 - MO Center= -1.2D-01, 1.6D+00, -9.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.286457 1 Li s 131 -3.906306 7 Li s - 73 -3.870797 5 Li s 123 2.356145 7 Li s - 65 2.343854 5 Li s 127 1.838429 7 Li s - 69 1.809551 5 Li s 42 -1.542519 3 H s - 6 -1.444305 1 Li s 10 -1.383455 1 Li s - - Vector 80 Occ=0.000000D+00 E= 3.452232D-01 - MO Center= 2.2D-01, -3.3D-01, 2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.121563 6 Li s 14 -6.433761 1 Li s - 26 2.837114 1 Li dxz 94 -2.828250 6 Li s - 98 -2.574094 6 Li s 95 2.038757 6 Li px - 97 2.029425 6 Li pz 7 1.766822 1 Li px - 9 1.744826 1 Li pz 127 1.739515 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.591766D-01 - MO Center= -4.8D-01, -1.5D-01, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.232884 5 Li s 131 -9.223153 7 Li s - 65 -2.898339 5 Li s 123 2.813900 7 Li s - 9 -2.699105 1 Li pz 7 2.614110 1 Li px - 17 2.590097 1 Li pz 15 -2.525791 1 Li px - 69 -2.177186 5 Li s 127 2.152512 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.626806D-01 - MO Center= -5.7D-01, 1.5D-01, -4.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.338765 1 Li s 102 -4.080705 6 Li s - 123 -2.221264 7 Li s 6 -2.076911 1 Li s - 65 -2.074508 5 Li s 98 1.740217 6 Li s - 10 -1.240676 1 Li s 144 1.246237 7 Li dyy - 86 1.184375 5 Li dyy 33 -1.091177 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.685995D-01 - MO Center= -6.0D-01, -6.9D-01, -6.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.571455 7 Li s 73 3.551833 5 Li s - 13 1.060153 1 Li pz 11 -1.047720 1 Li px - 69 0.890311 5 Li s 70 -0.890814 5 Li px - 130 0.892877 7 Li pz 127 -0.882531 7 Li s - 52 -0.815467 4 H s 32 0.796162 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.825149D-01 - MO Center= -1.6D-01, -9.9D-01, -1.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.378775 1 Li s 102 -3.510304 6 Li s - 94 -1.994707 6 Li s 32 1.835766 2 H s - 52 1.809901 4 H s 73 -1.799854 5 Li s - 131 -1.800331 7 Li s 98 -1.695380 6 Li s - 124 -0.894248 7 Li px 68 -0.881189 5 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.880732D-01 - MO Center= 9.1D-02, -6.7D-01, 5.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.251355 2 H s 53 -1.239818 4 H s - 9 0.880422 1 Li pz 7 -0.872238 1 Li px - 66 -0.816319 5 Li px 126 0.802156 7 Li pz - 28 0.678048 1 Li dyz 25 -0.668761 1 Li dxy - 87 -0.602342 5 Li dyz 142 0.602225 7 Li dxy - - Vector 86 Occ=0.000000D+00 E= 3.949081D-01 - MO Center= -2.8D-01, -9.8D-01, -2.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 1.728173 6 Li s 102 -1.547404 6 Li s - 53 1.406074 4 H s 33 1.398964 2 H s - 73 1.166973 5 Li s 131 1.166123 7 Li s - 115 -1.143301 6 Li dyy 98 0.987288 6 Li s - 14 -0.962096 1 Li s 69 -0.897779 5 Li s - - Vector 87 Occ=0.000000D+00 E= 4.014076D-01 - MO Center= -7.2D-03, -3.0D-01, -1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.992049 5 Li s 95 0.981583 6 Li px - 97 -0.885465 6 Li pz 131 -0.837045 7 Li s - 67 0.692502 5 Li py 32 0.683742 2 H s - 52 -0.663429 4 H s 125 -0.636239 7 Li py - 63 -0.609011 5 Li py 121 0.578476 7 Li py - - Vector 88 Occ=0.000000D+00 E= 4.025955D-01 - MO Center= -2.3D-01, -7.8D-01, -1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.239216 1 Li s 10 -3.931389 1 Li s - 6 -3.233079 1 Li s 102 -2.863538 6 Li s - 131 -2.548774 7 Li s 33 -2.521305 2 H s - 53 -2.492121 4 H s 73 -2.437648 5 Li s - 7 -2.156514 1 Li px 9 -2.095829 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.172931D-01 - MO Center= 1.7D-02, -4.4D-01, 1.3D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.526182 1 Li s 73 -2.676709 5 Li s - 131 -2.612692 7 Li s 102 -2.077085 6 Li s - 10 -1.762897 1 Li s 6 -1.637370 1 Li s - 26 -1.566982 1 Li dxz 9 -1.456879 1 Li pz - 7 -1.425495 1 Li px 94 -1.382335 6 Li s - - Vector 90 Occ=0.000000D+00 E= 4.185010D-01 - MO Center= -5.7D-01, -5.7D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.679781 1 Li px 9 -2.678156 1 Li pz - 33 -2.103339 2 H s 53 2.075017 4 H s - 126 -2.001936 7 Li pz 66 1.984106 5 Li px - 146 1.977770 7 Li dzz 83 -1.952608 5 Li dxx - 125 -1.626188 7 Li py 67 1.608816 5 Li py - - Vector 91 Occ=0.000000D+00 E= 4.207401D-01 - MO Center= 4.1D-01, -1.3D+00, 3.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -2.565202 1 Li dxz 14 2.517462 1 Li s - 73 -1.989914 5 Li s 131 -1.963973 7 Li s - 95 -1.909312 6 Li px 97 -1.866845 6 Li pz - 6 -1.668800 1 Li s 114 1.640170 6 Li dxz - 112 1.616296 6 Li dxx 117 1.582952 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.409833D-01 - MO Center= 3.7D-02, -1.0D-01, 2.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.921808 1 Li pz 32 2.934272 2 H s - 52 -2.906823 4 H s 7 2.873263 1 Li px - 65 1.909506 5 Li s 123 -1.895386 7 Li s - 69 1.879869 5 Li s 127 -1.889238 7 Li s - 97 -1.841469 6 Li pz 95 1.827093 6 Li px - - Vector 93 Occ=0.000000D+00 E= 4.428640D-01 - MO Center= -7.3D-01, -1.3D+00, -7.3D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.989742 1 Li s 73 -4.183111 5 Li s - 131 -4.172786 7 Li s 102 -2.270540 6 Li s - 8 -1.952120 1 Li py 32 -1.913636 2 H s - 52 -1.897376 4 H s 26 1.566496 1 Li dxz - 6 -1.422081 1 Li s 15 1.271567 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.578421D-01 - MO Center= -4.5D-01, -1.0D+00, -4.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.847198 4 H s 32 3.766435 2 H s - 112 -2.143223 6 Li dxx 117 -2.151274 6 Li dzz - 95 2.103375 6 Li px 97 2.099391 6 Li pz - 67 1.669806 5 Li py 125 1.647714 7 Li py - 29 1.623035 1 Li dzz 24 1.595799 1 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.672676D-01 - MO Center= -1.6D-01, 3.3D-01, -1.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -3.044128 1 Li dxx 29 -3.029245 1 Li dzz - 6 2.946436 1 Li s 52 2.868897 4 H s - 32 2.834081 2 H s 7 -2.253673 1 Li px - 9 -2.221432 1 Li pz 27 -1.725568 1 Li dyy - 102 1.642933 6 Li s 114 1.598765 6 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.774317D-01 - MO Center= 5.5D-02, 1.0D+00, 6.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.287973 2 H s 52 -4.269340 4 H s - 73 3.126877 5 Li s 131 -3.136033 7 Li s - 9 -1.854632 1 Li pz 7 1.832718 1 Li px - 69 -1.668603 5 Li s 127 1.661681 7 Li s - 95 1.280845 6 Li px 97 -1.286049 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.950008D-01 - MO Center= 1.9D-01, -2.5D-01, 2.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.967474 2 H s 52 -2.912298 4 H s - 68 1.892156 5 Li pz 124 -1.880435 7 Li px - 131 1.859786 7 Li s 73 -1.810405 5 Li s - 33 -1.721425 2 H s 53 1.667633 4 H s - 88 1.459013 5 Li dzz 141 -1.461101 7 Li dxx - - Vector 98 Occ=0.000000D+00 E= 5.078602D-01 - MO Center= 5.6D-02, 1.5D+00, 6.3D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.752451 1 Li s 102 -2.299610 6 Li s - 95 2.195075 6 Li px 97 2.166804 6 Li pz - 42 1.955433 3 H s 10 -1.853674 1 Li s - 112 -1.664309 6 Li dxx 117 -1.650766 6 Li dzz - 149 -1.608397 8 H s 24 1.545677 1 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781974D+00 - MO Center= -2.6D+00, -1.2D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586861 7 Li s 119 0.437351 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781824D+00 - MO Center= 1.4D+00, -9.8D-02, -2.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586856 5 Li s 61 0.437366 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.767131D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587191 6 Li s 90 0.435461 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.755369D+00 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587203 1 Li s 2 0.433716 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.614475D-01 - MO Center= 4.2D-01, 3.3D+00, 4.3D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246615 3 H s 148 0.245034 8 H s - 42 0.195136 3 H s 149 0.191741 8 H s - 40 0.181479 3 H s 147 0.181206 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.870421D-01 - MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.289224 2 H s 52 0.289326 4 H s - 94 0.191683 6 Li s 6 0.187136 1 Li s - 31 0.167352 2 H s 51 0.167554 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.585917D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.317817 2 H s 52 -0.317196 4 H s - 31 0.188844 2 H s 51 -0.188709 4 H s - 65 -0.161030 5 Li s 123 0.160762 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.594521D-01 - MO Center= -9.1D-01, 3.6D-01, -9.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.441652 5 Li s 123 0.440174 7 Li s - 69 0.402397 5 Li s 127 0.400363 7 Li s - 14 0.243347 1 Li s 102 -0.230316 6 Li s - 98 -0.194891 6 Li s 68 -0.171567 5 Li pz - 124 -0.170794 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.558587D-01 - MO Center= -7.8D-01, 4.8D-01, -7.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.436847 5 Li s 123 -0.438625 7 Li s - 73 0.421913 5 Li s 131 -0.422157 7 Li s - 69 0.415326 5 Li s 127 -0.416360 7 Li s - 68 -0.187101 5 Li pz 124 0.187497 7 Li px - 33 0.181268 2 H s 53 -0.181165 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.433649D-01 - MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.704779 6 Li s 102 0.438012 6 Li s - 94 0.277618 6 Li s 6 -0.205323 1 Li s - 33 -0.180397 2 H s 53 -0.180870 4 H s - 14 -0.171634 1 Li s - - Vector 11 Occ=0.000000D+00 E=-1.304898D-01 - MO Center= -7.4D-01, -2.4D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.045661 1 Li s 10 0.541403 1 Li s - 98 0.366387 6 Li s 33 -0.348103 2 H s - 53 -0.349420 4 H s 73 -0.329684 5 Li s - 131 -0.328415 7 Li s 102 -0.291643 6 Li s - 6 0.238524 1 Li s 12 -0.173024 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.132075D-01 - MO Center= -3.3D-01, -7.1D-01, -3.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.942742 1 Li s 102 -0.405192 6 Li s - 70 0.253186 5 Li px 130 0.252198 7 Li pz - 100 -0.238862 6 Li py 73 -0.232778 5 Li s - 131 -0.227982 7 Li s 71 -0.187880 5 Li py - 129 -0.187540 7 Li py 99 -0.173072 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.074015D-01 - MO Center= -1.3D-01, -3.0D-01, -1.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.227542 5 Li s 131 -1.228244 7 Li s - 33 0.544865 2 H s 53 -0.544909 4 H s - 17 0.391970 1 Li pz 15 -0.384695 1 Li px - 72 0.332879 5 Li pz 128 -0.334223 7 Li px - 101 -0.287129 6 Li pz 99 0.281144 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.901732D-02 - MO Center= 6.9D-01, -2.6D-01, 5.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.152640 6 Li s 14 -1.498296 1 Li s - 43 -0.930276 3 H s 150 0.841981 8 H s - 100 0.686323 6 Li py 104 0.349411 6 Li py - 103 -0.345041 6 Li px 105 -0.343778 6 Li pz - 10 0.325005 1 Li s 15 -0.265349 1 Li px - - Vector 15 Occ=0.000000D+00 E=-9.874623D-02 - MO Center= -1.4D-01, -1.2D+00, 4.8D-03, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.460184 2 H s 129 0.461449 7 Li py - 71 -0.446077 5 Li py 53 -0.439374 4 H s - 73 0.376404 5 Li s 131 -0.356449 7 Li s - 101 -0.348838 6 Li pz 99 0.345898 6 Li px - 130 -0.253111 7 Li pz 70 0.241780 5 Li px - - Vector 16 Occ=0.000000D+00 E=-8.821181D-02 - MO Center= -2.2D-01, -1.5D-01, -2.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.589465 6 Li s 14 1.490677 1 Li s - 12 0.490761 1 Li py 129 -0.379779 7 Li py - 71 -0.377722 5 Li py 103 0.379162 6 Li px - 105 0.372905 6 Li pz 33 0.356514 2 H s - 53 0.354532 4 H s 72 -0.337576 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.378910D-02 - MO Center= 5.0D-01, -1.0D+00, 4.4D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.127938 5 Li s 53 -1.081676 4 H s - 33 1.065293 2 H s 131 -1.026250 7 Li s - 99 0.833647 6 Li px 101 -0.831068 6 Li pz - 130 0.478195 7 Li pz 70 -0.464858 5 Li px - 134 0.399865 7 Li pz 76 0.393716 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.353492D-02 - MO Center= 4.2D-01, -3.1D-01, 4.6D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.713006 6 Li s 131 -1.547136 7 Li s - 150 1.496047 8 H s 73 -1.479793 5 Li s - 43 -1.227959 3 H s 14 -1.138837 1 Li s - 69 -0.988870 5 Li s 127 -0.982333 7 Li s - 10 0.944653 1 Li s 98 0.839813 6 Li s - - Vector 19 Occ=0.000000D+00 E=-7.147518D-02 - MO Center= 4.1D-01, 2.2D+00, 4.1D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.555089 1 Li s 73 -4.439937 5 Li s - 131 -4.412652 7 Li s 102 -2.792288 6 Li s - 16 1.009207 1 Li py 10 0.987728 1 Li s - 134 0.861177 7 Li pz 74 0.853053 5 Li px - 76 -0.740891 5 Li pz 98 0.735725 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.597435D-02 - MO Center= 3.4D-01, -3.6D-01, 3.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.292129 6 Li s 73 -3.930622 5 Li s - 131 -3.910943 7 Li s 43 -1.718466 3 H s - 150 1.376065 8 H s 103 -1.313098 6 Li px - 105 -1.309726 6 Li pz 98 1.195010 6 Li s - 14 -1.095842 1 Li s 33 -0.945533 2 H s - - Vector 21 Occ=0.000000D+00 E=-6.266395D-02 - MO Center= -8.8D-01, -2.9D+00, -8.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.668514 6 Li s 14 -2.005101 1 Li s - 10 1.504955 1 Li s 33 0.966993 2 H s - 53 0.965795 4 H s 15 -0.951453 1 Li px - 17 -0.912498 1 Li pz 98 -0.872672 6 Li s - 73 -0.841444 5 Li s 131 -0.774005 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.110438D-02 - MO Center= 5.1D-01, 2.9D-01, 5.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.920194 7 Li s 73 2.774373 5 Li s - 103 -1.363969 6 Li px 105 1.360823 6 Li pz - 132 -1.211625 7 Li px 76 1.182667 5 Li pz - 101 1.009491 6 Li pz 99 -0.994055 6 Li px - 17 -0.923986 1 Li pz 15 0.889370 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.355919D-02 - MO Center= 2.3D+00, -5.8D-01, 2.3D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.119481 1 Li s 102 -9.388498 6 Li s - 73 -3.568791 5 Li s 131 -3.523943 7 Li s - 10 3.476130 1 Li s 103 2.306936 6 Li px - 105 2.263052 6 Li pz 98 -1.917244 6 Li s - 15 1.802623 1 Li px 17 1.779350 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.274072D-02 - MO Center= -8.7D-01, 1.8D-01, -1.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.301489 6 Li s 73 -2.912004 5 Li s - 131 -2.904682 7 Li s 98 2.327769 6 Li s - 103 -1.298386 6 Li px 105 -1.283725 6 Li pz - 15 -1.276918 1 Li px 17 -1.246052 1 Li pz - 43 -1.168392 3 H s 14 -0.990141 1 Li s - - Vector 25 Occ=0.000000D+00 E=-5.164908D-02 - MO Center= -1.6D+00, 1.1D+00, -1.4D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 -1.002099 7 Li px 76 0.985772 5 Li pz - 128 -0.756907 7 Li px 72 0.750766 5 Li pz - 17 -0.737337 1 Li pz 15 0.670699 1 Li px - 103 -0.648024 6 Li px 105 0.603807 6 Li pz - 69 0.584178 5 Li s 127 -0.585575 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.750727D-02 - MO Center= -1.4D+00, -2.0D+00, -1.4D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.099275 1 Li s 102 -6.558744 6 Li s - 10 2.027775 1 Li s 15 1.938658 1 Li px - 17 1.898122 1 Li pz 73 -1.742274 5 Li s - 131 -1.718756 7 Li s 16 1.230273 1 Li py - 11 0.903429 1 Li px 33 -0.904932 2 H s - - Vector 27 Occ=0.000000D+00 E=-4.646470D-02 - MO Center= -1.3D+00, -2.2D+00, -1.3D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.004079 5 Li s 131 -4.002025 7 Li s - 17 2.627278 1 Li pz 15 -2.570076 1 Li px - 105 -0.679662 6 Li pz 103 0.672881 6 Li px - 76 0.475742 5 Li pz 132 -0.469491 7 Li px - 134 0.391795 7 Li pz 74 -0.377858 5 Li px - - Vector 28 Occ=0.000000D+00 E=-4.193361D-02 - MO Center= 5.5D-01, -1.6D+00, 4.6D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.866443 7 Li s 15 -1.247485 1 Li px - 17 1.214164 1 Li pz 132 1.152701 7 Li px - 103 1.106554 6 Li px 133 1.048279 7 Li py - 76 -0.984533 5 Li pz 105 -0.980893 6 Li pz - 75 -0.963936 5 Li py 73 -0.797744 5 Li s - - Vector 29 Occ=0.000000D+00 E=-4.168185D-02 - MO Center= -6.4D-02, -1.2D+00, -1.2D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.074520 1 Li s 73 -8.141384 5 Li s - 131 -8.043890 7 Li s 102 5.753182 6 Li s - 16 3.427963 1 Li py 104 2.037558 6 Li py - 10 -1.708744 1 Li s 76 -1.426096 5 Li pz - 132 -1.278272 7 Li px 150 -0.932532 8 H s - - Vector 30 Occ=0.000000D+00 E=-3.940032D-02 - MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.553665 1 Li s 73 -9.295229 5 Li s - 131 -9.277585 7 Li s 102 7.461664 6 Li s - 16 3.403762 1 Li py 76 -2.203377 5 Li pz - 132 -2.191344 7 Li px 15 1.446210 1 Li px - 17 1.440517 1 Li pz 98 1.185906 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.303457D-02 - MO Center= -7.3D-02, -1.9D+00, -1.4D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.385969 5 Li s 131 -31.545203 7 Li s - 15 -10.867928 1 Li px 17 10.913078 1 Li pz - 75 -4.824950 5 Li py 133 4.691899 7 Li py - 74 -4.568802 5 Li px 134 4.506768 7 Li pz - 69 3.572431 5 Li s 127 -3.550054 7 Li s - - Vector 32 Occ=0.000000D+00 E=-3.265318D-02 - MO Center= 5.7D-01, -1.1D+00, 6.5D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.572562 1 Li s 131 -23.538039 7 Li s - 73 -22.453388 5 Li s 102 8.212373 6 Li s - 132 -4.467070 7 Li px 76 -4.391183 5 Li pz - 134 3.547987 7 Li pz 74 3.304154 5 Li px - 133 2.974131 7 Li py 104 2.920887 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.859584D-02 - MO Center= -1.1D+00, -7.5D-01, -1.1D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.561946 1 Li s 73 -8.072959 5 Li s - 131 -8.032528 7 Li s 102 -4.856654 6 Li s - 16 4.337946 1 Li py 74 3.328670 5 Li px - 134 3.279992 7 Li pz 104 -2.325636 6 Li py - 98 1.469652 6 Li s 132 0.998497 7 Li px - - Vector 34 Occ=0.000000D+00 E=-2.674613D-02 - MO Center= 4.3D-01, -6.4D-01, 4.5D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -4.107842 6 Li pz 103 3.979661 6 Li px - 74 -3.541487 5 Li px 134 3.549706 7 Li pz - 15 -3.441840 1 Li px 131 -3.453056 7 Li s - 17 3.434238 1 Li pz 73 3.433264 5 Li s - 101 1.109045 6 Li pz 99 -1.092529 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.453017D-02 - MO Center= 1.6D+00, -1.6D+00, 1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 49.212109 1 Li s 102 -46.105415 6 Li s - 103 8.629192 6 Li px 105 8.451789 6 Li pz - 15 7.610379 1 Li px 17 7.557142 1 Li pz - 10 -3.191452 1 Li s 98 2.244863 6 Li s - 150 1.574701 8 H s 16 1.552395 1 Li py - - Vector 36 Occ=0.000000D+00 E=-2.296990D-02 - MO Center= -1.5D+00, 7.3D-01, -1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.509779 5 Li s 131 -16.324207 7 Li s - 76 5.086825 5 Li pz 132 -5.024722 7 Li px - 105 2.926642 6 Li pz 103 -2.799867 6 Li px - 33 -2.478769 2 H s 53 2.452064 4 H s - 75 -1.995957 5 Li py 134 1.979458 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.077232D-02 - MO Center= -1.0D+00, -4.2D-01, -1.0D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.942358 1 Li s 102 -12.420019 6 Li s - 10 6.299054 1 Li s 69 -4.452834 5 Li s - 127 -4.427126 7 Li s 73 -4.092173 5 Li s - 131 -4.109752 7 Li s 15 4.059930 1 Li px - 17 3.991636 1 Li pz 12 2.734650 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.834622D-02 - MO Center= -3.5D-01, 8.4D-01, -3.6D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.912387 5 Li s 131 -21.001999 7 Li s - 17 9.358477 1 Li pz 15 -9.166530 1 Li px - 69 -5.001395 5 Li s 127 4.990034 7 Li s - 134 3.965324 7 Li pz 74 -3.892521 5 Li px - 75 -3.862748 5 Li py 133 3.835033 7 Li py - - Vector 39 Occ=0.000000D+00 E=-1.746004D-02 - MO Center= -6.2D-01, -3.7D-01, -6.2D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.805454 1 Li s 73 -13.594230 5 Li s - 131 -13.532875 7 Li s 98 -5.477939 6 Li s - 16 4.353852 1 Li py 33 4.359375 2 H s - 53 4.343891 4 H s 15 3.126402 1 Li px - 17 3.010099 1 Li pz 10 -2.791957 1 Li s - - Vector 40 Occ=0.000000D+00 E=-1.431217D-02 - MO Center= 4.1D-01, -5.6D-01, 4.0D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.188025 1 Li s 102 -30.032958 6 Li s - 10 8.611126 1 Li s 73 -8.321906 5 Li s - 131 -8.294656 7 Li s 98 -6.981907 6 Li s - 16 4.715072 1 Li py 103 4.614606 6 Li px - 105 4.552230 6 Li pz 15 3.985183 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.143643D-02 - MO Center= -8.1D-01, 4.4D-01, -8.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.257794 6 Li s 73 -12.086278 5 Li s - 131 -11.995245 7 Li s 98 3.764533 6 Li s - 103 -3.507160 6 Li px 105 -3.466657 6 Li pz - 43 2.901949 3 H s 16 2.562912 1 Li py - 76 -2.373460 5 Li pz 132 -2.331051 7 Li px - - Vector 42 Occ=0.000000D+00 E= 1.364283D-03 - MO Center= -4.0D-01, -7.6D-01, -4.1D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.840912 1 Li s 73 -11.099559 5 Li s - 131 -10.918306 7 Li s 10 7.228513 1 Li s - 69 -5.162642 5 Li s 127 -5.166490 7 Li s - 98 -4.078942 6 Li s 16 3.720556 1 Li py - 12 2.216172 1 Li py 11 2.157890 1 Li px - - Vector 43 Occ=0.000000D+00 E= 3.292440D-03 - MO Center= -5.9D-01, -2.1D+00, -6.3D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.967020 7 Li s 73 14.708736 5 Li s - 17 6.721876 1 Li pz 15 -6.543259 1 Li px - 53 2.011601 4 H s 134 1.978479 7 Li pz - 33 -1.950103 2 H s 74 -1.900135 5 Li px - 75 -1.844162 5 Li py 133 1.846967 7 Li py - - Vector 44 Occ=0.000000D+00 E= 4.570017D-03 - MO Center= -5.0D-01, 9.5D-01, -4.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.348136 1 Li s 102 -6.182052 6 Li s - 10 3.561076 1 Li s 69 -3.454930 5 Li s - 127 -3.437114 7 Li s 98 -3.310729 6 Li s - 15 2.022883 1 Li px 17 1.868645 1 Li pz - 73 -1.313659 5 Li s 12 1.234196 1 Li py - - Vector 45 Occ=0.000000D+00 E= 7.144668D-03 - MO Center= -6.4D-01, -1.3D+00, -6.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.226024 5 Li s 131 -13.241934 7 Li s - 33 -4.700671 2 H s 53 4.673316 4 H s - 17 4.014865 1 Li pz 15 -3.885457 1 Li px - 75 -2.366403 5 Li py 133 2.370998 7 Li py - 134 1.486473 7 Li pz 74 -1.446396 5 Li px - - Vector 46 Occ=0.000000D+00 E= 9.182737D-03 - MO Center= -1.2D-01, -1.8D-01, -1.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.012563 1 Li s 73 -13.881643 5 Li s - 131 -13.357673 7 Li s 76 -3.075298 5 Li pz - 15 2.989000 1 Li px 102 -2.982500 6 Li s - 132 -2.983531 7 Li px 10 -2.951258 1 Li s - 17 2.806097 1 Li pz 74 2.134503 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.358775D-02 - MO Center= -5.3D-01, -1.1D-01, -5.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.894082 7 Li s 73 12.592221 5 Li s - 53 3.429373 4 H s 33 -3.404107 2 H s - 127 2.485667 7 Li s 69 -2.446841 5 Li s - 132 -2.421181 7 Li px 76 2.376401 5 Li pz - 17 2.364281 1 Li pz 15 -2.329120 1 Li px - - Vector 48 Occ=0.000000D+00 E= 1.780753D-02 - MO Center= 5.6D-01, -1.4D+00, 5.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.324696 6 Li s 131 -11.694223 7 Li s - 73 -11.593780 5 Li s 98 -8.955210 6 Li s - 103 -3.315193 6 Li px 105 -3.247315 6 Li pz - 76 -2.910495 5 Li pz 132 -2.916404 7 Li px - 33 2.785511 2 H s 53 2.759707 4 H s - - Vector 49 Occ=0.000000D+00 E= 2.305029D-02 - MO Center= -9.2D-01, -1.1D+00, -9.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.597085 6 Li s 98 -6.460409 6 Li s - 14 -5.946296 1 Li s 73 -5.529225 5 Li s - 131 -5.414993 7 Li s 10 4.112375 1 Li s - 103 -3.030366 6 Li px 105 -2.982652 6 Li pz - 15 -2.862051 1 Li px 17 -2.862820 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.734456D-02 - MO Center= -5.7D-01, -6.0D-01, -5.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.623899 5 Li s 131 -28.649555 7 Li s - 17 8.708108 1 Li pz 15 -8.588007 1 Li px - 134 4.316164 7 Li pz 74 -4.234240 5 Li px - 33 3.797275 2 H s 53 -3.797126 4 H s - 75 -3.796134 5 Li py 133 3.771183 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.942511D-02 - MO Center= 1.1D-01, -6.1D-01, 1.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.525116 7 Li s 73 9.462932 5 Li s - 105 3.000327 6 Li pz 69 -2.966438 5 Li s - 127 2.952223 7 Li s 103 -2.921805 6 Li px - 132 -2.460094 7 Li px 76 2.440245 5 Li pz - 101 -1.895357 6 Li pz 99 1.864396 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.198032D-02 - MO Center= -1.2D-01, -1.6D+00, -1.2D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.355679 1 Li s 102 -16.290323 6 Li s - 73 -12.211198 5 Li s 131 -12.130320 7 Li s - 33 4.773826 2 H s 53 4.735044 4 H s - 15 4.017309 1 Li px 17 3.966623 1 Li pz - 16 3.075178 1 Li py 103 2.877298 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.514501D-02 - MO Center= 4.4D-02, -3.2D-01, 3.3D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.676579 1 Li s 98 6.307908 6 Li s - 69 -4.204732 5 Li s 127 -4.204413 7 Li s - 100 2.583814 6 Li py 102 -2.581788 6 Li s - 43 2.449516 3 H s 72 -2.161868 5 Li pz - 128 -2.133351 7 Li px 73 -2.111248 5 Li s - - Vector 54 Occ=0.000000D+00 E= 4.679789D-02 - MO Center= -9.2D-01, -1.6D+00, -9.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.986725 1 Li s 10 -14.041823 1 Li s - 73 -13.613758 5 Li s 131 -13.562932 7 Li s - 102 -8.449317 6 Li s 98 4.479031 6 Li s - 69 4.028871 5 Li s 16 4.007543 1 Li py - 127 4.024741 7 Li s 15 3.391802 1 Li px - - Vector 55 Occ=0.000000D+00 E= 5.938592D-02 - MO Center= -9.1D-01, -8.6D-01, -8.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.977595 6 Li s 98 -4.329419 6 Li s - 131 -3.465182 7 Li s 73 -3.295594 5 Li s - 127 2.899264 7 Li s 69 2.816564 5 Li s - 10 -2.737252 1 Li s 12 -2.703810 1 Li py - 16 1.748488 1 Li py 15 -1.712935 1 Li px - - Vector 56 Occ=0.000000D+00 E= 6.738093D-02 - MO Center= 2.3D-01, -4.4D-01, 1.9D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.113195 5 Li s 131 -9.021698 7 Li s - 33 -4.811770 2 H s 53 4.803318 4 H s - 69 -4.380362 5 Li s 127 4.297669 7 Li s - 17 2.281846 1 Li pz 15 -2.201445 1 Li px - 134 1.826320 7 Li pz 74 -1.809659 5 Li px - - Vector 57 Occ=0.000000D+00 E= 7.202805D-02 - MO Center= 8.1D-02, 2.0D+00, 9.5D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.150725 6 Li s 14 -15.003824 1 Li s - 33 -5.133327 2 H s 53 -5.083787 4 H s - 43 4.915965 3 H s 150 -4.828413 8 H s - 98 4.200773 6 Li s 103 -2.502019 6 Li px - 105 -2.482919 6 Li pz 42 -2.423836 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.281597D-02 - MO Center= -2.8D-01, -3.8D-01, -3.0D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -16.841260 6 Li s 14 16.549502 1 Li s - 33 -6.451708 2 H s 53 -6.469746 4 H s - 10 5.788527 1 Li s 103 2.833970 6 Li px - 105 2.776913 6 Li pz 43 -2.421959 3 H s - 11 2.391754 1 Li px 150 2.344201 8 H s - - Vector 59 Occ=0.000000D+00 E= 7.549745D-02 - MO Center= -7.2D-01, -1.2D+00, -7.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 4.773300 5 Li s 127 -4.765529 7 Li s - 73 -3.928819 5 Li s 131 3.900274 7 Li s - 13 3.571843 1 Li pz 11 -3.459538 1 Li px - 15 2.478801 1 Li px 17 -2.483847 1 Li pz - 130 1.849568 7 Li pz 70 -1.814977 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.789774D-02 - MO Center= 2.1D-01, -8.1D-01, 1.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.219014 1 Li s 98 -6.813755 6 Li s - 10 4.966050 1 Li s 73 -4.459757 5 Li s - 131 -4.468799 7 Li s 33 4.094268 2 H s - 53 4.091311 4 H s 69 -3.454166 5 Li s - 127 -3.422840 7 Li s 99 1.972840 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.192427D-01 - MO Center= -2.4D-01, -6.5D-01, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -2.082766 6 Li s 10 2.008417 1 Li s - 14 1.883922 1 Li s 73 -1.692755 5 Li s - 131 -1.690469 7 Li s 102 1.412277 6 Li s - 33 -1.149133 2 H s 53 -1.127131 4 H s - 94 0.963402 6 Li s 99 0.861530 6 Li px - - Vector 62 Occ=0.000000D+00 E= 1.203298D-01 - MO Center= -5.6D-01, -2.9D-01, -5.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.508737 4 H s 33 1.487251 2 H s - 32 -0.857638 2 H s 52 0.860282 4 H s - 13 -0.636784 1 Li pz 11 0.618330 1 Li px - 83 0.598145 5 Li dxx 146 -0.590252 7 Li dzz - 142 0.449463 7 Li dxy 87 -0.440891 5 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.295914D-01 - MO Center= -4.4D-02, -7.8D-01, -5.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.799923 2 H s 53 -3.758653 4 H s - 11 1.149416 1 Li px 13 -1.145884 1 Li pz - 32 -0.652271 2 H s 52 0.645893 4 H s - 86 0.575380 5 Li dyy 144 -0.571163 7 Li dyy - 17 0.547833 1 Li pz 85 -0.536365 5 Li dxz - - Vector 64 Occ=0.000000D+00 E= 1.318216D-01 - MO Center= -4.7D-01, -6.5D-01, -4.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.110280 1 Li s 98 -4.150457 6 Li s - 69 -2.847805 5 Li s 127 -2.847202 7 Li s - 53 2.285177 4 H s 33 2.249093 2 H s - 14 2.052102 1 Li s 12 1.326025 1 Li py - 99 1.255786 6 Li px 101 1.238191 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.599149D-01 - MO Center= -5.6D-01, -3.3D-01, -5.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.782831 7 Li s 73 -2.749559 5 Li s - 53 -2.652950 4 H s 33 2.591365 2 H s - 17 -1.118729 1 Li pz 15 1.103843 1 Li px - 85 0.924850 5 Li dxz 143 -0.921565 7 Li dxz - 86 0.644059 5 Li dyy 144 -0.627063 7 Li dyy - - Vector 66 Occ=0.000000D+00 E= 1.615612D-01 - MO Center= -2.5D-01, -6.8D-01, -2.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.140537 1 Li s 33 2.446910 2 H s - 102 2.444619 6 Li s 53 2.374253 4 H s - 98 -2.383357 6 Li s 73 -1.753755 5 Li s - 69 -1.736884 5 Li s 127 -1.739864 7 Li s - 131 -1.674065 7 Li s 12 1.339358 1 Li py - - Vector 67 Occ=0.000000D+00 E= 1.699763D-01 - MO Center= 4.2D-03, -8.1D-01, 1.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050414 2 H s 53 -1.034655 4 H s - 142 0.853139 7 Li dxy 87 -0.841753 5 Li dyz - 32 0.836488 2 H s 52 -0.838334 4 H s - 116 -0.805211 6 Li dyz 113 0.793198 6 Li dxy - 84 -0.736115 5 Li dxy 145 0.725915 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.990851D-01 - MO Center= -1.2D-01, -6.0D-01, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.262826 6 Li s 10 2.165674 1 Li s - 73 -1.326708 5 Li s 131 -1.318291 7 Li s - 98 -1.289305 6 Li s 87 -0.999176 5 Li dyz - 142 -0.995195 7 Li dxy 11 0.630596 1 Li px - 13 0.620680 1 Li pz 115 0.612744 6 Li dyy - - Vector 69 Occ=0.000000D+00 E= 2.084788D-01 - MO Center= -2.0D-01, -1.0D+00, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.510159 2 H s 73 -2.117159 5 Li s - 53 -2.054290 4 H s 131 1.251173 7 Li s - 69 -1.216032 5 Li s 9 -1.190527 1 Li pz - 84 -1.088303 5 Li dxy 15 1.066062 1 Li px - 7 1.050323 1 Li px 17 -1.054146 1 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.085732D-01 - MO Center= -4.4D-02, -1.2D+00, 2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.694271 4 H s 10 3.139922 1 Li s - 14 2.927655 1 Li s 127 -2.607181 7 Li s - 33 2.331212 2 H s 69 -2.311221 5 Li s - 131 -2.167971 7 Li s 98 -2.093208 6 Li s - 114 1.477703 6 Li dxz 73 -1.350976 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.229795D-01 - MO Center= -1.5D-02, -1.1D+00, -1.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.591420 6 Li s 102 -2.816082 6 Li s - 10 2.550690 1 Li s 69 -2.366400 5 Li s - 127 -2.377093 7 Li s 131 1.641390 7 Li s - 73 1.619998 5 Li s 53 -1.313024 4 H s - 33 -1.289817 2 H s 99 -1.148401 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.421763D-01 - MO Center= -8.6D-02, -1.2D+00, -1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.673348 1 Li s 98 -5.674573 6 Li s - 53 4.636318 4 H s 33 4.296554 2 H s - 102 -2.316096 6 Li s 131 -2.128075 7 Li s - 73 -1.809305 5 Li s 6 -1.632900 1 Li s - 52 1.473869 4 H s 99 1.459467 6 Li px - - Vector 73 Occ=0.000000D+00 E= 2.425675D-01 - MO Center= -7.2D-01, -1.4D+00, -7.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.511137 2 H s 32 2.209178 2 H s - 52 -1.986693 4 H s 73 -1.871281 5 Li s - 53 -1.741035 4 H s 131 1.534759 7 Li s - 69 1.434985 5 Li s 127 -1.403854 7 Li s - 29 -1.374197 1 Li dzz 24 1.326473 1 Li dxx - - Vector 74 Occ=0.000000D+00 E= 2.549188D-01 - MO Center= -3.5D-02, -7.4D-01, -1.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.449092 5 Li s 127 -2.459843 7 Li s - 33 1.751302 2 H s 73 -1.713892 5 Li s - 53 -1.684073 4 H s 131 1.680062 7 Li s - 142 1.028205 7 Li dxy 87 -1.018697 5 Li dyz - 72 0.984215 5 Li pz 116 0.985926 6 Li dyz - - Vector 75 Occ=0.000000D+00 E= 2.756473D-01 - MO Center= -1.7D-01, -8.8D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.356946 1 Li s 131 -4.061412 7 Li s - 52 3.989085 4 H s 32 3.960104 2 H s - 73 -3.976668 5 Li s 10 -3.472834 1 Li s - 53 3.460357 4 H s 33 3.436687 2 H s - 94 -2.875608 6 Li s 65 -1.853105 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.844626D-01 - MO Center= -4.8D-01, -1.0D+00, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.602430 1 Li s 102 -5.843018 6 Li s - 33 -2.861880 2 H s 53 -2.872847 4 H s - 10 2.252025 1 Li s 73 -2.082372 5 Li s - 131 -2.032785 7 Li s 94 1.871617 6 Li s - 95 -1.360886 6 Li px 97 -1.341881 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 3.042344D-01 - MO Center= -1.9D-01, -7.5D-01, -1.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.073640 5 Li s 131 -8.018969 7 Li s - 32 -5.071038 2 H s 52 5.008069 4 H s - 33 -4.003310 2 H s 53 3.997315 4 H s - 123 2.997885 7 Li s 65 -2.925715 5 Li s - 95 -2.806361 6 Li px 97 2.592103 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.053797D-01 - MO Center= 5.0D-02, -6.3D-01, -3.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.135782 1 Li s 14 -7.163566 1 Li s - 102 6.929551 6 Li s 94 -3.927701 6 Li s - 98 -3.757789 6 Li s 97 3.086463 6 Li pz - 7 3.035028 1 Li px 95 2.971757 6 Li px - 6 2.945526 1 Li s 9 2.934394 1 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.283867D-01 - MO Center= -2.6D-01, 1.4D+00, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.849776 6 Li s 131 -3.258178 7 Li s - 73 -3.144716 5 Li s 123 2.789208 7 Li s - 65 2.755542 5 Li s 127 2.169922 7 Li s - 69 2.133636 5 Li s 10 -1.534614 1 Li s - 26 1.496428 1 Li dxz 42 -1.342482 3 H s - - Vector 80 Occ=0.000000D+00 E= 3.347920D-01 - MO Center= 9.5D-02, 2.1D-01, 1.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.846887 1 Li s 102 -10.963834 6 Li s - 98 3.334221 6 Li s 94 3.070964 6 Li s - 95 -2.461151 6 Li px 97 -2.417093 6 Li pz - 26 -2.174266 1 Li dxz 7 -2.154334 1 Li px - 9 -2.100336 1 Li pz 103 1.749313 6 Li px - - Vector 81 Occ=0.000000D+00 E= 3.449587D-01 - MO Center= -3.8D-01, -1.7D-01, -3.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.634839 5 Li s 131 -9.610909 7 Li s - 17 2.668232 1 Li pz 15 -2.614871 1 Li px - 9 -2.592459 1 Li pz 7 2.512263 1 Li px - 32 2.324260 2 H s 52 -2.318699 4 H s - 65 -2.241758 5 Li s 123 2.241507 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.507306D-01 - MO Center= -4.1D-01, -5.5D-01, -3.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.624157 1 Li s 131 -2.602513 7 Li s - 73 -2.581162 5 Li s 10 -2.361286 1 Li s - 6 -2.226698 1 Li s 26 1.405487 1 Li dxz - 33 -1.109502 2 H s 53 -1.098608 4 H s - 52 -1.065454 4 H s 32 -1.058468 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.626004D-01 - MO Center= -6.8D-01, -8.6D-01, -6.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.579660 5 Li s 127 -1.566171 7 Li s - 33 1.234890 2 H s 53 -1.236290 4 H s - 28 1.220367 1 Li dyz 25 -1.210365 1 Li dxy - 13 1.104193 1 Li pz 11 -1.088670 1 Li px - 52 -1.072494 4 H s 32 1.061361 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.679030D-01 - MO Center= -5.4D-01, -7.5D-02, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.759591 5 Li py 121 -0.759418 7 Li py - 125 0.699268 7 Li py 67 -0.691580 5 Li py - 126 -0.662874 7 Li pz 66 0.655857 5 Li px - 71 0.651973 5 Li py 129 -0.653668 7 Li py - 131 -0.633122 7 Li s 33 -0.608367 2 H s - - Vector 85 Occ=0.000000D+00 E= 3.744420D-01 - MO Center= -1.9D-01, -8.1D-01, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.431242 1 Li s 102 -2.689016 6 Li s - 98 -1.866940 6 Li s 94 -1.542059 6 Li s - 32 1.534372 2 H s 52 1.523730 4 H s - 73 -1.339525 5 Li s 131 -1.315959 7 Li s - 10 1.030055 1 Li s 6 1.021931 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.802549D-01 - MO Center= -4.4D-01, -4.3D-01, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.668015 1 Li s 10 -3.705475 1 Li s - 131 -2.847388 7 Li s 73 -2.813456 5 Li s - 102 -2.347635 6 Li s 6 -2.234702 1 Li s - 53 -2.161054 4 H s 33 -2.146454 2 H s - 127 1.772961 7 Li s 69 1.761329 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.850103D-01 - MO Center= 1.7D-02, -7.0D-01, -5.8D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.090387 2 H s 53 -2.051792 4 H s - 9 1.514490 1 Li pz 7 -1.462697 1 Li px - 66 -1.163229 5 Li px 67 -1.152557 5 Li py - 125 1.148368 7 Li py 126 1.148696 7 Li pz - 87 -0.940630 5 Li dyz 142 0.921890 7 Li dxy - - Vector 88 Occ=0.000000D+00 E= 3.891915D-01 - MO Center= -4.5D-01, -1.0D+00, -3.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.706068 1 Li s 73 -2.547437 5 Li s - 131 -2.521024 7 Li s 98 -2.108128 6 Li s - 94 -2.022081 6 Li s 102 1.525394 6 Li s - 115 1.157856 6 Li dyy 16 1.004680 1 Li py - 11 0.984423 1 Li px 13 0.951240 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.995771D-01 - MO Center= -3.6D-01, -9.4D-01, -3.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.129343 1 Li s 131 -3.956528 7 Li s - 73 -3.936735 5 Li s 10 -3.149557 1 Li s - 26 -2.875144 1 Li dxz 6 -2.805406 1 Li s - 102 -2.012498 6 Li s 7 -1.506727 1 Li px - 9 -1.423606 1 Li pz 114 1.332822 6 Li dxz - - Vector 90 Occ=0.000000D+00 E= 4.047891D-01 - MO Center= -6.4D-02, -7.5D-01, -6.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.151344 1 Li pz 7 2.085994 1 Li px - 73 -1.879696 5 Li s 95 -1.830369 6 Li px - 97 1.823855 6 Li pz 126 -1.796492 7 Li pz - 66 1.787548 5 Li px 131 1.775776 7 Li s - 83 -1.706826 5 Li dxx 146 1.712066 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.103957D-01 - MO Center= 7.7D-01, -1.4D+00, 7.5D-01, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.696120 1 Li dxz 96 1.536462 6 Li py - 95 1.467672 6 Li px 102 -1.473156 6 Li s - 97 1.443920 6 Li pz 33 1.381991 2 H s - 53 1.376339 4 H s 6 1.209991 1 Li s - 114 -1.191428 6 Li dxz 32 1.119292 2 H s - - Vector 92 Occ=0.000000D+00 E= 4.232674D-01 - MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.359169 1 Li s 73 -2.479941 5 Li s - 131 -2.459175 7 Li s 7 2.321618 1 Li px - 9 2.271635 1 Li pz 26 2.185543 1 Li dxz - 95 2.161301 6 Li px 97 2.118697 6 Li pz - 114 -1.938912 6 Li dxz 8 -1.605520 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.341568D-01 - MO Center= -3.9D-02, -3.9D-01, -5.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -3.250337 1 Li pz 7 3.189430 1 Li px - 32 3.102154 2 H s 52 -3.047320 4 H s - 65 1.903908 5 Li s 123 -1.877286 7 Li s - 97 -1.863680 6 Li pz 95 1.850882 6 Li px - 69 1.831452 5 Li s 127 -1.833037 7 Li s - - Vector 94 Occ=0.000000D+00 E= 4.448204D-01 - MO Center= -2.1D-01, -4.8D-01, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.135009 1 Li s 52 -3.958334 4 H s - 32 -3.876177 2 H s 73 -2.647515 5 Li s - 131 -2.642602 7 Li s 112 2.326660 6 Li dxx - 117 2.337310 6 Li dzz 95 -2.040153 6 Li px - 97 -2.037703 6 Li pz 146 1.745617 7 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.669767D-01 - MO Center= -1.3D-01, 2.3D-01, -1.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.053006 4 H s 32 2.982935 2 H s - 24 -2.946482 1 Li dxx 29 -2.924285 1 Li dzz - 6 2.695163 1 Li s 7 -2.415195 1 Li px - 9 -2.367854 1 Li pz 27 -1.667192 1 Li dyy - 114 1.662343 6 Li dxz 102 1.589077 6 Li s - - Vector 96 Occ=0.000000D+00 E= 4.719912D-01 - MO Center= 7.1D-02, 8.1D-01, 8.6D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.256956 2 H s 52 -4.219903 4 H s - 73 2.589749 5 Li s 131 -2.588211 7 Li s - 69 -1.670339 5 Li s 127 1.661534 7 Li s - 9 -1.652203 1 Li pz 7 1.607181 1 Li px - 53 1.571869 4 H s 33 -1.545999 2 H s - - Vector 97 Occ=0.000000D+00 E= 4.879439D-01 - MO Center= 2.0D-01, 3.0D-01, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.223810 2 H s 52 -2.148518 4 H s - 131 2.087230 7 Li s 73 -2.044232 5 Li s - 68 1.727362 5 Li pz 124 -1.723216 7 Li px - 33 -1.382455 2 H s 88 1.364562 5 Li dzz - 141 -1.368030 7 Li dxx 53 1.325686 4 H s - - Vector 98 Occ=0.000000D+00 E= 5.038170D-01 - MO Center= 1.2D-01, 1.7D+00, 1.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.822401 1 Li s 102 -2.149365 6 Li s - 95 2.116087 6 Li px 97 2.089397 6 Li pz - 42 1.913110 3 H s 10 -1.778005 1 Li s - 112 -1.634062 6 Li dxx 117 -1.621366 6 Li dzz - 149 -1.621910 8 H s 150 1.553223 8 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.730 0.906 0.755 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.886 0.766 0.858 0.973 0.935 0.894 0.664 0.825 0.609 0.621 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 24 26 24 27 28 29 30 - overlap 0.617 0.682 0.853 0.608 0.690 0.558 0.782 0.950 0.661 0.683 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.915 0.926 0.897 0.937 0.767 0.923 0.838 0.621 0.975 0.684 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 47 44 48 49 51 - overlap 0.969 0.805 0.745 0.755 0.783 0.856 0.724 0.664 0.646 0.977 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 58 59 57 60 - overlap 0.860 0.943 0.898 0.887 0.872 0.953 0.705 0.964 0.765 0.940 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 70 69 - overlap 0.941 0.980 0.985 0.953 0.937 0.991 0.939 0.845 0.834 0.955 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 79 80 - overlap 0.979 0.984 0.983 0.994 0.822 0.840 0.940 0.971 0.870 0.877 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 84 88 84 86 89 90 - overlap 0.951 0.805 0.943 0.943 0.704 0.841 0.641 0.872 0.748 0.862 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 99 100 - overlap 0.849 0.993 0.858 0.880 0.992 0.982 0.985 0.995 0.996 0.997 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.997 0.999 0.999 0.997 0.994 0.977 0.990 0.979 0.998 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 113 112 115 117 120 121 119 118 - overlap 0.995 0.815 0.708 0.823 0.650 0.787 0.789 0.776 0.672 0.936 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 125 124 122 125 126 127 128 130 129 - overlap 0.679 0.554 0.839 0.589 0.788 0.857 0.948 0.986 0.994 0.997 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.992 0.982 0.968 0.982 0.938 0.966 1.000 0.999 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 151 - overlap 1.000 1.000 1.000 1.000 0.999 0.732 0.847 0.730 0.846 0.859 - - - alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.859 0.998 1.000 0.981 0.980 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.39509454 y = -1.11065260 z = -0.39510043 - - moments of inertia (a.u.) - ------------------ - 457.104680484920 3.258138260494 142.306271026700 - 3.258138260494 575.550483792022 4.016252183259 - 142.306271026700 4.016252183259 452.428813010227 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.413567 3.722980 0.880653 -4.190066 - 1 0 1 0 -1.100956 5.187437 4.685857 -10.974250 - 1 0 0 1 0.395624 3.683762 0.896700 -4.184838 - - 2 2 0 0 0.762090 -74.441170 -55.125980 130.329239 - 2 1 1 0 -0.502498 -5.687014 -4.186435 9.370951 - 2 1 0 1 -12.855219 23.436961 26.290388 -62.582568 - 2 0 2 0 -10.674507 -78.164163 -71.639176 139.128832 - 2 0 1 1 -0.596824 -5.642816 -4.213237 9.259230 - 2 0 0 2 1.212593 -75.255654 -56.081465 132.549713 - - Line search: - step= 1.00 grad=-3.7D-04 hess= 5.4D-05 energy= -29.705693 mode=downhill - new step= 3.46 predicted energy= -29.706016 - - -------- - Step 28 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.04473585 -1.55199375 -1.03661900 - 2 h 1.0000 -0.94943423 -1.32386520 1.25938361 - 3 h 1.0000 0.16034615 3.37280252 0.17502228 - 4 h 1.0000 1.25006385 -1.31263500 -0.98452902 - 5 li 3.0000 1.39515159 -0.15929506 -2.68241029 - 6 li 3.0000 1.13396556 -1.47563026 1.10946233 - 7 li 3.0000 -2.65990639 -0.17538142 1.43458099 - 8 h 1.0000 0.73929583 3.33619028 0.75406857 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.5655613815 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -4.3960765787 -11.3655847597 -4.3860775767 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 21.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1960.2 - Time prior to 1st pass: 1960.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7058814856 -4.63D+01 3.29D-04 1.39D-04 1964.1 - 1.24D-04 1.31D-04 - d= 0,ls=0.0,diis 2 -29.7059772870 -9.58D-05 2.28D-04 1.59D-05 1968.0 - 4.57D-05 1.55D-05 - d= 0,ls=0.0,diis 3 -29.7059890663 -1.18D-05 4.72D-05 1.87D-06 1971.9 - 1.52D-05 1.71D-06 - d= 0,ls=0.0,diis 4 -29.7059908279 -1.76D-06 3.77D-05 4.54D-07 1975.8 - 7.50D-06 3.28D-07 - d= 0,ls=0.0,diis 5 -29.7059911210 -2.93D-07 2.66D-05 2.31D-07 1979.6 - 3.16D-06 9.20D-08 - d= 0,ls=0.0,diis 6 -29.7059916324 -5.11D-07 8.49D-06 4.44D-08 1983.2 - 1.78D-06 1.99D-08 - - - Total DFT energy = -29.705991632440 - One electron energy = -71.895577789228 - Coulomb energy = 31.461135945831 - Exchange-Corr. energy = -5.837111170535 - Nuclear repulsion energy = 16.565561381492 - - Numeric. integr. density = 15.000006177546 - - Total iterative time = 23.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782657D+00 - MO Center= -2.7D+00, -1.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587330 7 Li s 119 0.436015 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782491D+00 - MO Center= 1.4D+00, -1.6D-01, -2.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587316 5 Li s 61 0.436035 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.768625D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587304 6 Li s 90 0.435476 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.753465D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588084 1 Li s 2 0.431680 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.625585D-01 - MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247130 3 H s 148 0.246550 8 H s - 149 0.194792 8 H s 42 0.186915 3 H s - 40 0.183331 3 H s 147 0.183895 8 H s - 14 -0.173677 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.898204D-01 - MO Center= 6.9D-02, -1.2D+00, 4.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.253335 4 H s 32 0.251888 2 H s - 94 0.230658 6 Li s 6 0.197049 1 Li s - 31 0.166597 2 H s 51 0.167375 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.598259D-01 - MO Center= 7.6D-02, -1.3D+00, 7.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.305627 2 H s 52 -0.304796 4 H s - 31 0.188101 2 H s 51 -0.187486 4 H s - 65 -0.162945 5 Li s 123 0.163624 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676156D-01 - MO Center= -1.4D+00, -3.6D-01, -1.4D+00, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.363526 1 Li s 14 0.356404 1 Li s - 102 -0.345805 6 Li s 123 0.229457 7 Li s - 65 0.226523 5 Li s 6 0.215766 1 Li s - 98 -0.192001 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.441295D-01 - MO Center= -1.3D+00, 1.2D-01, -1.3D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.491044 5 Li s 131 -0.490527 7 Li s - 65 0.326326 5 Li s 69 0.327909 5 Li s - 123 -0.327116 7 Li s 127 -0.326752 7 Li s - 124 0.154290 7 Li px 68 -0.152006 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.304904D-01 - MO Center= 6.0D-01, -1.9D-01, 5.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.744334 6 Li s 69 0.303460 5 Li s - 127 0.299897 7 Li s 6 -0.240591 1 Li s - 94 0.236877 6 Li s 14 -0.216963 1 Li s - 70 0.168618 5 Li px 130 0.167036 7 Li pz - 98 0.158834 6 Li s 65 0.156541 5 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208784D-01 - MO Center= -1.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.111028 1 Li s 73 -1.025783 5 Li s - 131 -1.029318 7 Li s 98 0.432400 6 Li s - 16 0.257325 1 Li py 102 0.224569 6 Li s - 33 -0.204171 2 H s 53 -0.202597 4 H s - 10 0.201353 1 Li s 76 -0.175969 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.141541D-01 - MO Center= 5.0D-01, -6.6D-01, 4.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.668364 6 Li s 14 -0.789697 1 Li s - 73 -0.445474 5 Li s 131 -0.441728 7 Li s - 99 0.271051 6 Li px 101 0.267392 6 Li pz - 10 0.260505 1 Li s 94 0.236942 6 Li s - 103 -0.221239 6 Li px 105 -0.217471 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.121662D-01 - MO Center= 2.7D-01, -1.3D-01, 2.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.739199 5 Li s 131 -1.733861 7 Li s - 17 0.515604 1 Li pz 15 -0.509944 1 Li px - 53 -0.429768 4 H s 33 0.427116 2 H s - 70 0.344049 5 Li px 130 -0.342919 7 Li pz - 76 0.261618 5 Li pz 132 -0.257941 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.337683D-02 - MO Center= -5.5D-01, -1.4D+00, -5.4D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.441779 5 Li py 129 -0.442188 7 Li py - 133 -0.241668 7 Li py 53 0.239635 4 H s - 75 0.240349 5 Li py 33 -0.237868 2 H s - 99 -0.218243 6 Li px 101 0.219104 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.283998D-02 - MO Center= 6.8D-01, -5.7D-01, 6.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.303440 1 Li s 102 -2.279861 6 Li s - 150 -0.699172 8 H s 43 0.666392 3 H s - 100 -0.578059 6 Li py 104 -0.527786 6 Li py - 15 0.398757 1 Li px 17 0.394600 1 Li pz - 103 0.368984 6 Li px 105 0.360769 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.286789D-02 - MO Center= -1.4D-01, 8.1D-01, -1.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.541450 1 Li s 69 -0.527219 5 Li s - 73 0.528606 5 Li s 127 -0.528898 7 Li s - 131 0.525518 7 Li s 150 0.505026 8 H s - 98 -0.454267 6 Li s 16 -0.438809 1 Li py - 12 -0.395539 1 Li py 43 -0.382147 3 H s - - Vector 17 Occ=0.000000D+00 E=-7.865077D-02 - MO Center= -3.3D-01, -7.4D-01, -3.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.623876 1 Li s 33 -0.978843 2 H s - 53 -0.968107 4 H s 73 -0.798265 5 Li s - 131 -0.773130 7 Li s 69 0.717008 5 Li s - 127 0.714930 7 Li s 128 0.608422 7 Li px - 72 0.599629 5 Li pz 16 0.477089 1 Li py - - Vector 18 Occ=0.000000D+00 E=-7.480214D-02 - MO Center= 6.7D-01, -8.7D-01, 6.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.466047 4 H s 33 1.452666 2 H s - 101 -0.745835 6 Li pz 99 0.732117 6 Li px - 105 -0.605333 6 Li pz 103 0.597021 6 Li px - 72 0.578137 5 Li pz 128 -0.561280 7 Li px - 69 0.515079 5 Li s 73 -0.514340 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.209035D-02 - MO Center= -8.2D-01, -1.5D+00, -8.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.413388 1 Li s 102 -5.576930 6 Li s - 73 -2.791289 5 Li s 131 -2.787724 7 Li s - 98 0.931178 6 Li s 15 0.831624 1 Li px - 103 0.821939 6 Li px 17 0.815915 1 Li pz - 105 0.819019 6 Li pz 16 0.759741 1 Li py - - Vector 20 Occ=0.000000D+00 E=-7.075134D-02 - MO Center= -1.4D+00, 4.8D-01, -1.3D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -4.294987 6 Li s 73 4.092027 5 Li s - 131 4.094018 7 Li s 14 -2.806365 1 Li s - 104 -0.973808 6 Li py 43 0.893463 3 H s - 98 -0.846702 6 Li s 150 -0.820124 8 H s - 76 0.781605 5 Li pz 132 0.774084 7 Li px - - Vector 21 Occ=0.000000D+00 E=-6.638902D-02 - MO Center= 1.2D-01, -1.9D+00, 5.9D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.818342 6 Li s 14 -2.445073 1 Li s - 104 0.751308 6 Li py 150 0.684737 8 H s - 74 -0.640110 5 Li px 134 -0.609398 7 Li pz - 16 -0.602080 1 Li py 11 0.559179 1 Li px - 13 0.550486 1 Li pz 73 0.553209 5 Li s - - Vector 22 Occ=0.000000D+00 E=-6.561323D-02 - MO Center= -2.1D+00, 1.5D+00, -2.0D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.229362 5 Li s 131 -2.231560 7 Li s - 69 -1.390195 5 Li s 127 1.394261 7 Li s - 134 0.723858 7 Li pz 74 -0.710355 5 Li px - 75 0.351306 5 Li py 133 -0.347098 7 Li py - 71 0.321916 5 Li py 129 -0.314612 7 Li py - - Vector 23 Occ=0.000000D+00 E=-6.315520D-02 - MO Center= 2.6D-01, 5.5D-01, 2.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.414635 6 Li pz 103 1.385930 6 Li px - 17 1.253302 1 Li pz 15 -1.239330 1 Li px - 132 1.074301 7 Li px 76 -1.062334 5 Li pz - 74 -0.963552 5 Li px 134 0.954916 7 Li pz - 13 0.767486 1 Li pz 101 -0.769201 6 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.014787D-02 - MO Center= -6.7D-01, 1.1D+00, -6.9D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.259236 1 Li s 73 -7.644359 5 Li s - 131 -7.624247 7 Li s 10 4.049355 1 Li s - 76 -1.967908 5 Li pz 132 -1.937495 7 Li px - 134 1.708915 7 Li pz 74 1.684113 5 Li px - 69 -1.397512 5 Li s 127 -1.384971 7 Li s - - Vector 25 Occ=0.000000D+00 E=-5.793341D-02 - MO Center= 8.1D-01, -1.8D+00, 7.8D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.509567 1 Li s 73 -6.094636 5 Li s - 131 -6.094966 7 Li s 102 2.653774 6 Li s - 16 1.588690 1 Li py 98 -1.529241 6 Li s - 134 1.211717 7 Li pz 74 1.189720 5 Li px - 15 -0.909937 1 Li px 17 -0.867993 1 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.480853D-02 - MO Center= -4.9D-01, -3.0D-01, -4.9D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.465092 6 Li s 14 -10.082168 1 Li s - 131 -6.646433 7 Li s 73 -6.521097 5 Li s - 103 -4.102181 6 Li px 105 -4.091081 6 Li pz - 15 -3.415837 1 Li px 17 -3.212325 1 Li pz - 10 -2.597276 1 Li s 98 2.527105 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.372373D-02 + Vector 27 Occ=0.000000D+00 E=-5.345829D-02 MO Center= -1.1D+00, -2.9D+00, -1.1D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.768584 1 Li pz 15 4.576796 1 Li px - 73 -4.353300 5 Li s 131 4.027108 7 Li s - 103 -1.781902 6 Li px 105 1.653639 6 Li pz - 132 -0.981852 7 Li px 76 0.911120 5 Li pz - 74 0.751757 5 Li px 128 -0.725264 7 Li px + 17 -4.752586 1 Li pz 15 4.579708 1 Li px + 73 -4.563177 5 Li s 131 4.311115 7 Li s + 103 -1.700045 6 Li px 105 1.595195 6 Li pz + 132 -0.870001 7 Li px 76 0.811197 5 Li pz + 74 0.725057 5 Li px 128 -0.715056 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.879896D-02 - MO Center= -2.0D-01, -1.4D+00, -1.7D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.791161D-02 + MO Center= 3.0D-01, -1.4D+00, 4.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.619698 1 Li pz 15 1.608497 1 Li px - 133 -1.278339 7 Li py 75 1.238586 5 Li py - 76 1.018553 5 Li pz 132 -0.993607 7 Li px - 134 0.804819 7 Li pz 74 -0.784023 5 Li px - 69 -0.508308 5 Li s 127 0.496748 7 Li s + 102 6.067569 6 Li s 73 -2.571301 5 Li s + 131 -2.529682 7 Li s 76 -1.253270 5 Li pz + 133 1.226541 7 Li py 14 -1.191144 1 Li s + 132 -1.174715 7 Li px 75 1.128201 5 Li py + 104 -1.129161 6 Li py 98 1.122007 6 Li s - Vector 29 Occ=0.000000D+00 E=-4.770297D-02 - MO Center= 2.2D-01, -1.4D+00, 1.9D-01, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.769763D-02 + MO Center= -1.7D-01, -1.3D+00, -3.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.389037 6 Li s 73 -3.722029 5 Li s - 131 -3.614696 7 Li s 132 -1.529693 7 Li px - 76 -1.494996 5 Li pz 98 1.266119 6 Li s - 14 -1.199680 1 Li s 103 -1.189635 6 Li px - 75 1.162336 5 Li py 105 -1.166052 6 Li pz + 15 1.789924 1 Li px 17 -1.764269 1 Li pz + 75 1.365581 5 Li py 133 -1.268443 7 Li py + 132 -1.053586 7 Li px 73 -0.996865 5 Li s + 76 0.929271 5 Li pz 74 -0.721384 5 Li px + 134 0.717415 7 Li pz 131 0.633767 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.568229D-02 - MO Center= -1.2D+00, -2.3D+00, -1.2D+00, r^2= 6.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.521851D-02 + MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.200061 1 Li s 73 -9.355083 5 Li s - 131 -9.385189 7 Li s 16 4.781951 1 Li py - 102 -4.596913 6 Li s 15 3.337948 1 Li px - 17 3.350283 1 Li pz 76 -1.945473 5 Li pz - 132 -1.917280 7 Li px 10 1.363311 1 Li s + 14 22.689129 1 Li s 131 -9.509409 7 Li s + 73 -9.445072 5 Li s 16 4.776127 1 Li py + 17 3.174207 1 Li pz 15 3.150323 1 Li px + 102 -2.896284 6 Li s 76 -2.029067 5 Li pz + 132 -2.006951 7 Li px 10 1.184530 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.778100D-02 - MO Center= -3.6D-01, -1.3D+00, -3.5D-01, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.803349D-02 + MO Center= -4.3D-01, -1.3D+00, -4.2D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 32.738132 5 Li s 131 -32.469137 7 Li s - 17 12.249019 1 Li pz 15 -12.073677 1 Li px - 74 -5.361769 5 Li px 134 5.386589 7 Li pz - 75 -4.535897 5 Li py 133 4.471919 7 Li py - 76 2.972660 5 Li pz 132 -2.859619 7 Li px + 73 30.888323 5 Li s 131 -30.871627 7 Li s + 17 11.505925 1 Li pz 15 -11.326245 1 Li px + 134 5.139528 7 Li pz 74 -5.091561 5 Li px + 75 -4.248525 5 Li py 133 4.215600 7 Li py + 69 3.006905 5 Li s 127 -3.004715 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.611447D-02 - MO Center= 5.4D-01, -1.9D+00, 5.5D-01, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.551346D-02 + MO Center= 6.0D-01, -1.9D+00, 6.1D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.685514 1 Li s 131 -16.449645 7 Li s - 73 -15.699644 5 Li s 102 14.768688 6 Li s - 132 -4.010044 7 Li px 76 -3.944980 5 Li pz - 104 3.117645 6 Li py 103 -2.070576 6 Li px - 105 -2.011253 6 Li pz 133 1.991655 7 Li py + 102 16.271643 6 Li s 14 16.167059 1 Li s + 131 -16.186385 7 Li s 73 -15.950902 5 Li s + 76 -3.992996 5 Li pz 132 -4.004427 7 Li px + 104 3.242783 6 Li py 103 -2.313604 6 Li px + 105 -2.279826 6 Li pz 75 1.952232 5 Li py - Vector 33 Occ=0.000000D+00 E=-3.401728D-02 - MO Center= -1.0D+00, -5.7D-01, -1.0D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.307286D-02 + MO Center= -1.0D+00, -4.9D-01, -1.0D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.142703 1 Li s 131 -20.978403 7 Li s - 73 -20.815875 5 Li s 102 -9.054253 6 Li s - 16 6.877854 1 Li py 134 5.301863 7 Li pz - 74 5.238156 5 Li px 17 2.260339 1 Li pz - 15 2.201708 1 Li px 75 2.140225 5 Li py + 14 53.441761 1 Li s 131 -21.536989 7 Li s + 73 -21.349239 5 Li s 102 -9.211846 6 Li s + 16 7.052632 1 Li py 134 5.321111 7 Li pz + 74 5.261909 5 Li px 17 2.337216 1 Li pz + 15 2.284473 1 Li px 75 2.207186 5 Li py - Vector 34 Occ=0.000000D+00 E=-3.197570D-02 - MO Center= 1.6D+00, -1.7D+00, 1.6D+00, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.151711D-02 + MO Center= 1.6D+00, -1.7D+00, 1.6D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.093778 6 Li px 105 -4.113138 6 Li pz - 74 -2.606040 5 Li px 134 2.592159 7 Li pz - 17 1.955691 1 Li pz 15 -1.857919 1 Li px - 101 1.321364 6 Li pz 99 -1.301689 6 Li px - 53 1.201628 4 H s 33 -1.177425 2 H s + 103 4.187888 6 Li px 105 -4.190575 6 Li pz + 74 -2.413889 5 Li px 134 2.422218 7 Li pz + 73 -1.950012 5 Li s 131 1.842298 7 Li s + 17 1.637256 1 Li pz 15 -1.512557 1 Li px + 101 1.282348 6 Li pz 99 -1.266492 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.773814D-02 - MO Center= -9.8D-01, -9.6D-01, -7.9D-01, r^2= 7.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.749478D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.103843 1 Li s 102 -31.673540 6 Li s - 73 -18.902234 5 Li s 15 10.183060 1 Li px - 103 6.931128 6 Li px 17 5.021084 1 Li pz - 105 4.657684 6 Li pz 76 -3.609496 5 Li pz - 74 2.316219 5 Li px 131 2.070049 7 Li s + 14 49.516154 1 Li s 102 -30.375982 6 Li s + 73 -11.415796 5 Li s 15 8.454543 1 Li px + 17 7.221842 1 Li pz 131 -6.977312 7 Li s + 103 5.687572 6 Li px 105 5.233995 6 Li pz + 10 -2.470599 1 Li s 76 -2.268377 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.762713D-02 - MO Center= -1.2D+00, 6.6D-01, -1.4D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.689204D-02 + MO Center= -1.3D+00, 9.5D-01, -1.3D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 32.286082 7 Li s 73 -26.607585 5 Li s - 14 -17.130205 1 Li s 102 11.244219 6 Li s - 17 -9.725013 1 Li pz 132 6.477250 7 Li px - 76 -5.519803 5 Li pz 105 -5.226329 6 Li pz - 15 4.264988 1 Li px 134 -4.035195 7 Li pz + 131 -31.712911 7 Li s 73 30.593580 5 Li s + 17 8.000193 1 Li pz 15 -6.837460 1 Li px + 132 -6.401996 7 Li px 76 6.211494 5 Li pz + 75 -4.068744 5 Li py 133 4.084231 7 Li py + 134 3.981691 7 Li pz 74 -3.748792 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.398183D-02 - MO Center= 4.3D-01, -1.3D-01, 3.6D-01, r^2= 6.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.381502D-02 + MO Center= -4.9D-01, -9.3D-02, -5.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.346787 1 Li s 10 9.819931 1 Li s - 131 -6.948139 7 Li s 73 -6.774452 5 Li s - 69 -4.627840 5 Li s 127 -4.580125 7 Li s - 98 -3.856032 6 Li s 12 2.526373 1 Li py - 16 2.064934 1 Li py 130 2.064047 7 Li pz + 14 30.451877 1 Li s 102 -24.764366 6 Li s + 10 10.636033 1 Li s 103 4.026575 6 Li px + 105 3.958356 6 Li pz 69 -3.584969 5 Li s + 127 -3.576481 7 Li s 17 3.537201 1 Li pz + 15 3.499885 1 Li px 131 -3.160491 7 Li s - Vector 38 Occ=0.000000D+00 E=-2.223673D-02 - MO Center= 1.1D+00, -9.9D-01, 1.1D+00, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.240875D-02 + MO Center= 2.4D+00, -9.7D-01, 2.3D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.271133 6 Li s 14 -16.944283 1 Li s - 73 -8.877314 5 Li s 131 -8.702626 7 Li s - 103 -6.773507 6 Li px 105 -6.637700 6 Li pz - 10 -5.485005 1 Li s 33 3.131156 2 H s - 53 3.134568 4 H s 76 -2.548827 5 Li pz + 102 31.462206 6 Li s 14 -11.497626 1 Li s + 73 -9.715955 5 Li s 131 -9.736093 7 Li s + 103 -6.466635 6 Li px 105 -6.336432 6 Li pz + 69 -3.254297 5 Li s 127 -3.195958 7 Li s + 33 2.876910 2 H s 53 2.888034 4 H s - Vector 39 Occ=0.000000D+00 E=-1.876800D-02 - MO Center= -2.2D-01, 1.3D+00, -2.1D-01, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.863790D-02 + MO Center= -1.9D-01, 1.5D+00, -1.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.659273 5 Li s 131 -16.730851 7 Li s - 17 7.643028 1 Li pz 15 -7.434552 1 Li px - 127 5.539157 7 Li s 69 -5.505788 5 Li s - 13 -3.654813 1 Li pz 11 3.605676 1 Li px - 75 -3.321861 5 Li py 133 3.293424 7 Li py + 73 18.667970 5 Li s 131 -18.715277 7 Li s + 17 8.383326 1 Li pz 15 -8.149625 1 Li px + 127 5.354072 7 Li s 69 -5.299436 5 Li s + 75 -3.652739 5 Li py 133 3.623431 7 Li py + 13 -3.550899 1 Li pz 11 3.520441 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.776259D-02 - MO Center= 1.1D+00, 1.6D-01, 1.0D+00, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.801801D-02 + MO Center= 1.1D+00, 8.1D-02, 1.1D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.170814 1 Li s 102 -29.580590 6 Li s - 73 -9.415352 5 Li s 131 -9.264888 7 Li s - 98 -7.810740 6 Li s 15 5.071319 1 Li px - 16 5.095853 1 Li py 17 4.884218 1 Li pz - 103 4.234499 6 Li px 105 4.219839 6 Li pz + 14 46.447044 1 Li s 102 -31.578314 6 Li s + 98 -8.225995 6 Li s 73 -7.550989 5 Li s + 131 -7.359679 7 Li s 15 4.967811 1 Li px + 17 4.761131 1 Li pz 16 4.709795 1 Li py + 103 4.477751 6 Li px 105 4.461599 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.581939D-02 - MO Center= -5.7D-01, 5.3D-01, -5.7D-01, r^2= 4.4D+01 + Vector 41 Occ=0.000000D+00 E=-1.583653D-02 + MO Center= -6.1D-01, 4.3D-01, -6.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -12.680895 5 Li s 131 -12.586684 7 Li s - 14 12.262963 1 Li s 102 12.253571 6 Li s - 16 3.132448 1 Li py 98 2.956407 6 Li s - 43 2.812109 3 H s 76 -2.324067 5 Li pz - 132 -2.266380 7 Li px 134 2.208894 7 Li pz + 14 15.902791 1 Li s 73 -13.828363 5 Li s + 131 -13.757540 7 Li s 102 10.975734 6 Li s + 16 3.701280 1 Li py 76 -2.515060 5 Li pz + 43 2.496179 3 H s 134 2.488878 7 Li pz + 74 2.454306 5 Li px 132 -2.461381 7 Li px - Vector 42 Occ=0.000000D+00 E= 1.450898D-03 - MO Center= -4.4D-01, -1.8D+00, -4.5D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.102233D-03 + MO Center= -4.8D-01, -1.7D+00, -4.9D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.569505 7 Li s 73 15.444223 5 Li s - 17 7.859940 1 Li pz 15 -7.677306 1 Li px - 75 -2.587811 5 Li py 133 2.596727 7 Li py - 53 2.082082 4 H s 33 -2.058638 2 H s - 134 1.983744 7 Li pz 74 -1.942687 5 Li px + 131 -15.453085 7 Li s 73 15.330344 5 Li s + 17 7.847963 1 Li pz 15 -7.655544 1 Li px + 75 -2.601830 5 Li py 133 2.612516 7 Li py + 53 1.947822 4 H s 33 -1.932832 2 H s + 134 1.893531 7 Li pz 74 -1.856638 5 Li px - Vector 43 Occ=0.000000D+00 E= 4.398353D-03 - MO Center= -2.9D-01, -5.6D-01, -2.8D-01, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 3.334929D-03 + MO Center= -2.7D-01, -6.3D-01, -2.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.657981 6 Li s 10 4.728416 1 Li s - 69 -4.243861 5 Li s 127 -4.256300 7 Li s - 33 2.152135 2 H s 53 2.139469 4 H s - 98 -2.137354 6 Li s 14 -2.120178 1 Li s - 128 -1.693651 7 Li px 72 -1.672809 5 Li pz + 10 5.813996 1 Li s 102 5.026462 6 Li s + 69 -4.454321 5 Li s 127 -4.465676 7 Li s + 98 -2.239993 6 Li s 131 -1.992610 7 Li s + 33 1.913858 2 H s 53 1.915652 4 H s + 73 -1.847434 5 Li s 16 1.778555 1 Li py - Vector 44 Occ=0.000000D+00 E= 7.045102D-03 - MO Center= 4.3D-02, -1.1D+00, 5.0D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 6.587731D-03 + MO Center= 2.7D-02, -9.0D-01, 3.8D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.490950 1 Li s 73 -17.011910 5 Li s - 131 -16.847913 7 Li s 102 7.777673 6 Li s - 98 -6.142480 6 Li s 10 5.273972 1 Li s - 16 3.562918 1 Li py 76 -3.414293 5 Li pz - 132 -3.376929 7 Li px 69 -3.000588 5 Li s + 14 29.437106 1 Li s 73 -16.944004 5 Li s + 131 -16.864530 7 Li s 98 -5.769327 6 Li s + 10 5.528798 1 Li s 102 5.549180 6 Li s + 16 3.492149 1 Li py 76 -3.367261 5 Li pz + 132 -3.339778 7 Li px 69 -2.725599 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.236471D-02 - MO Center= -1.0D+00, -1.3D+00, -9.9D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.185616D-02 + MO Center= -9.2D-01, -1.2D+00, -9.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.388651 1 Li px 13 -1.318308 1 Li pz - 69 -1.246868 5 Li s 72 -1.138569 5 Li pz - 105 -1.103787 6 Li pz 127 1.103781 7 Li s - 128 1.085954 7 Li px 103 0.956450 6 Li px - 133 -0.859862 7 Li py 75 0.850574 5 Li py + 69 1.522552 5 Li s 127 -1.443420 7 Li s + 11 -1.242535 1 Li px 13 1.205754 1 Li pz + 72 1.171128 5 Li pz 15 1.127739 1 Li px + 128 -1.130372 7 Li px 17 -1.063201 1 Li pz + 105 0.949184 6 Li pz 73 -0.903772 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.430519D-02 - MO Center= 2.7D-01, 7.0D-01, 1.4D-01, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.357212D-02 + MO Center= -3.5D-01, -1.7D+00, -3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.175293 1 Li s 73 -8.762166 5 Li s - 10 -7.923790 1 Li s 131 -6.718121 7 Li s - 98 3.429280 6 Li s 69 3.194510 5 Li s - 127 2.753480 7 Li s 102 -2.474198 6 Li s - 15 2.256471 1 Li px 13 -2.178472 1 Li pz + 73 8.899282 5 Li s 131 -8.485368 7 Li s + 33 -5.818410 2 H s 53 5.826842 4 H s + 69 -1.939452 5 Li s 76 1.776210 5 Li pz + 127 1.740099 7 Li s 13 1.666138 1 Li pz + 132 -1.659713 7 Li px 103 -1.539740 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.460735D-02 - MO Center= -3.5D-01, -1.5D+00, -2.2D-01, r^2= 2.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.452344D-02 + MO Center= 2.0D-01, 6.3D-01, 2.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.349291 7 Li s 73 -8.874622 5 Li s - 33 6.266806 2 H s 53 -6.290922 4 H s - 127 -2.613931 7 Li s 69 2.089622 5 Li s - 132 2.018874 7 Li px 17 -1.825428 1 Li pz - 76 -1.662559 5 Li pz 105 -1.579350 6 Li pz + 14 17.049862 1 Li s 10 -8.760609 1 Li s + 131 -7.779132 7 Li s 73 -7.516723 5 Li s + 98 3.429001 6 Li s 127 3.205205 7 Li s + 69 3.111693 5 Li s 102 -2.456781 6 Li s + 11 -2.283286 1 Li px 13 -2.167081 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.108603D-02 - MO Center= -9.9D-01, -5.9D-01, -9.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.136841D-02 + MO Center= -1.1D+00, -5.4D-01, -1.1D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.765568 1 Li s 131 -6.691715 7 Li s - 73 -6.555162 5 Li s 98 -3.560426 6 Li s - 16 2.693954 1 Li py 17 2.569886 1 Li pz - 15 2.552874 1 Li px 10 -2.317819 1 Li s - 132 -1.834733 7 Li px 33 1.815980 2 H s + 14 15.670681 1 Li s 131 -6.770272 7 Li s + 73 -6.604314 5 Li s 98 -3.069117 6 Li s + 16 2.831634 1 Li py 17 2.817575 1 Li pz + 15 2.799246 1 Li px 69 -2.515186 5 Li s + 127 -2.486551 7 Li s 132 -1.787107 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.734320D-02 - MO Center= 1.6D-01, -9.2D-01, 2.0D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.742544D-02 + MO Center= 1.5D-01, -7.6D-01, 2.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.634804 6 Li s 14 -16.955284 1 Li s - 98 -11.781223 6 Li s 10 4.180973 1 Li s - 103 -3.890080 6 Li px 105 -3.759724 6 Li pz - 131 -3.639359 7 Li s 73 -3.394487 5 Li s - 127 3.135089 7 Li s 69 3.111156 5 Li s + 73 6.353233 5 Li s 131 -6.349039 7 Li s + 103 -2.555398 6 Li px 105 2.496353 6 Li pz + 127 2.345371 7 Li s 69 -2.253365 5 Li s + 99 1.976626 6 Li px 101 -1.969231 6 Li pz + 132 -1.747892 7 Li px 76 1.720944 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.801965D-02 - MO Center= 1.5D-01, -7.8D-01, 1.4D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.794390D-02 + MO Center= 3.5D-01, -8.5D-01, 3.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.839750 5 Li s 131 -5.681632 7 Li s - 105 2.508768 6 Li pz 103 -2.385416 6 Li px - 69 -2.156289 5 Li s 127 2.103901 7 Li s - 101 -2.024878 6 Li pz 99 1.920042 6 Li px - 76 1.647513 5 Li pz 132 -1.631056 7 Li px + 102 23.799106 6 Li s 14 -17.502456 1 Li s + 98 -12.527881 6 Li s 10 4.657184 1 Li s + 103 -3.856311 6 Li px 105 -3.837731 6 Li pz + 73 -3.267006 5 Li s 131 -3.261027 7 Li s + 15 -2.971664 1 Li px 69 2.952926 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.543635D-02 - MO Center= -3.9D-01, -5.5D-01, -3.6D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.488173D-02 + MO Center= -4.0D-01, -4.8D-01, -3.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.425455 6 Li s 10 -3.755903 1 Li s - 131 -3.589047 7 Li s 33 3.222333 2 H s - 53 3.175466 4 H s 73 -2.934049 5 Li s - 98 2.621826 6 Li s 14 2.054327 1 Li s - 100 1.994208 6 Li py 69 -1.756460 5 Li s + 102 -4.068159 6 Li s 10 3.762630 1 Li s + 33 -3.710883 2 H s 53 -3.687627 4 H s + 131 3.491143 7 Li s 73 3.067087 5 Li s + 14 -2.414216 1 Li s 98 -2.264760 6 Li s + 100 -1.930944 6 Li py 43 -1.872935 3 H s - Vector 52 Occ=0.000000D+00 E= 3.764538D-02 - MO Center= -6.6D-01, -1.6D-01, -6.7D-01, r^2= 4.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.684324D-02 + MO Center= -6.9D-01, -4.0D-02, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.797268 5 Li s 131 -27.599255 7 Li s - 17 8.457395 1 Li pz 15 -8.346736 1 Li px - 127 4.268126 7 Li s 69 -4.242541 5 Li s - 134 4.004942 7 Li pz 74 -3.983191 5 Li px - 76 3.658483 5 Li pz 132 -3.605435 7 Li px + 73 27.913445 5 Li s 131 -27.831696 7 Li s + 17 8.363691 1 Li pz 15 -8.246767 1 Li px + 127 4.371594 7 Li s 69 -4.343843 5 Li s + 134 4.027168 7 Li pz 74 -3.981075 5 Li px + 76 3.740080 5 Li pz 132 -3.696183 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.104259D-02 - MO Center= -5.4D-01, -2.0D+00, -5.2D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.021634D-02 + MO Center= -2.5D-01, -1.9D+00, -2.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.902948 1 Li s 102 -14.135400 6 Li s - 131 -14.041339 7 Li s 73 -13.793206 5 Li s - 10 -5.185236 1 Li s 33 3.736785 2 H s - 53 3.711405 4 H s 17 3.675822 1 Li pz - 15 3.647307 1 Li px 16 3.492001 1 Li py + 14 39.474385 1 Li s 102 -13.530318 6 Li s + 131 -12.624219 7 Li s 73 -12.491022 5 Li s + 10 -4.077989 1 Li s 33 3.646069 2 H s + 53 3.618814 4 H s 15 3.384842 1 Li px + 17 3.379466 1 Li pz 98 -3.282716 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.009976D-02 - MO Center= -5.1D-01, -1.3D+00, -5.1D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.874214D-02 + MO Center= -7.0D-01, -1.3D+00, -6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.335329 1 Li s 10 -11.252218 1 Li s - 73 -10.590238 5 Li s 131 -10.580708 7 Li s - 69 4.992638 5 Li s 127 4.988062 7 Li s - 33 -3.761792 2 H s 53 -3.780290 4 H s - 16 2.975690 1 Li py 98 2.467067 6 Li s + 14 29.069132 1 Li s 73 -12.581691 5 Li s + 131 -12.580340 7 Li s 10 -11.777333 1 Li s + 69 4.762777 5 Li s 127 4.769202 7 Li s + 16 3.607141 1 Li py 53 -2.900691 4 H s + 33 -2.878996 2 H s 102 -2.861649 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.350364D-02 - MO Center= -7.3D-01, -7.4D-01, -7.3D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.313969D-02 + MO Center= -7.0D-01, -6.1D-01, -7.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.266241 1 Li s 102 -7.509744 6 Li s - 98 4.424477 6 Li s 10 4.031137 1 Li s - 12 3.077013 1 Li py 127 -2.983649 7 Li s - 53 -2.941514 4 H s 69 -2.700499 5 Li s - 33 -2.683413 2 H s 15 2.068840 1 Li px + 14 11.244642 1 Li s 102 -9.233816 6 Li s + 10 4.273068 1 Li s 98 4.105823 6 Li s + 127 -3.171386 7 Li s 12 3.145807 1 Li py + 69 -2.958284 5 Li s 53 -2.587438 4 H s + 33 -2.393075 2 H s 15 2.321546 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.754628D-02 - MO Center= 2.0D-01, -4.9D-01, 1.8D-01, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.813695D-02 + MO Center= 2.1D-01, -4.5D-01, 2.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.322184 5 Li s 131 -11.359475 7 Li s - 33 -4.751851 2 H s 53 4.500145 4 H s - 69 -4.175513 5 Li s 127 3.998557 7 Li s - 17 2.760450 1 Li pz 15 -2.607217 1 Li px - 76 2.327491 5 Li pz 132 -2.310593 7 Li px + 131 -11.814451 7 Li s 73 11.677222 5 Li s + 33 -4.704029 2 H s 53 4.505940 4 H s + 69 -4.151047 5 Li s 127 4.029632 7 Li s + 17 2.947784 1 Li pz 15 -2.791760 1 Li px + 76 2.322049 5 Li pz 132 -2.315374 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.186810D-02 - MO Center= -6.7D-01, -1.3D+00, -6.8D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 6.981604D-02 + MO Center= -6.6D-01, -8.9D-01, -6.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.909152 1 Li s 33 -7.768359 2 H s - 53 -7.775785 4 H s 102 -3.963637 6 Li s - 10 3.704806 1 Li s 127 2.512922 7 Li s - 69 2.439650 5 Li s 11 2.320950 1 Li px - 131 -2.201493 7 Li s 13 2.189175 1 Li pz + 33 7.531686 2 H s 53 7.564104 4 H s + 14 -4.157442 1 Li s 69 -3.046067 5 Li s + 73 3.037925 5 Li s 127 -3.051973 7 Li s + 131 2.999324 7 Li s 98 -2.255619 6 Li s + 10 -2.074554 1 Li s 43 -2.022584 3 H s - Vector 58 Occ=0.000000D+00 E= 7.526433D-02 - MO Center= -8.7D-01, -1.0D+00, -8.5D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.384831D-02 + MO Center= 3.2D-01, 2.3D+00, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.410092 5 Li s 131 5.281668 7 Li s - 69 5.002828 5 Li s 127 -4.949973 7 Li s - 13 3.635113 1 Li pz 11 -3.517602 1 Li px - 17 -2.949795 1 Li pz 15 2.901353 1 Li px - 130 1.878244 7 Li pz 70 -1.856628 5 Li px + 102 23.637146 6 Li s 14 -18.713919 1 Li s + 150 -5.079260 8 H s 43 5.032642 3 H s + 103 -3.759229 6 Li px 105 -3.701648 6 Li pz + 10 -2.628628 1 Li s 73 -2.561207 5 Li s + 17 -2.514548 1 Li pz 149 2.470294 8 H s - Vector 59 Occ=0.000000D+00 E= 7.945874D-02 - MO Center= 3.7D-01, 2.9D+00, 3.8D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.517162D-02 + MO Center= -8.6D-01, -9.7D-01, -8.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.147219 6 Li s 14 -15.926965 1 Li s - 150 -5.434581 8 H s 43 5.405318 3 H s - 103 -3.302562 6 Li px 105 -3.270480 6 Li pz - 98 2.855159 6 Li s 42 -2.746570 3 H s - 73 -2.695974 5 Li s 149 2.707456 8 H s + 73 -5.329841 5 Li s 131 5.305135 7 Li s + 69 4.863617 5 Li s 127 -4.830389 7 Li s + 13 3.661315 1 Li pz 11 -3.542876 1 Li px + 15 2.959150 1 Li px 17 -2.943381 1 Li pz + 130 1.868607 7 Li pz 70 -1.847236 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.243503D-02 - MO Center= 3.2D-01, -7.8D-01, 3.0D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.235683D-02 + MO Center= 2.9D-01, -7.5D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.664938 1 Li s 98 -6.997400 6 Li s - 10 5.419369 1 Li s 73 -4.944141 5 Li s - 131 -4.940570 7 Li s 33 3.007751 2 H s - 53 3.011032 4 H s 69 -2.990055 5 Li s - 127 -2.951662 7 Li s 99 2.167959 6 Li px + 14 12.056967 1 Li s 98 -7.388319 6 Li s + 10 6.494421 1 Li s 73 -5.122935 5 Li s + 131 -5.113339 7 Li s 69 -3.174539 5 Li s + 127 -3.163322 7 Li s 33 2.805985 2 H s + 53 2.790267 4 H s 99 2.303522 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.159582D-01 - MO Center= -5.2D-01, -4.1D-01, -5.4D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.162538D-01 + MO Center= -5.3D-01, -3.6D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.319365 5 Li s 131 -1.323646 7 Li s - 53 -1.016692 4 H s 32 -0.971494 2 H s - 52 0.973399 4 H s 33 0.951103 2 H s - 13 -0.681706 1 Li pz 11 0.660671 1 Li px - 83 0.528966 5 Li dxx 146 -0.514706 7 Li dzz + 53 1.088959 4 H s 131 1.042345 7 Li s + 33 -1.034460 2 H s 73 -1.037518 5 Li s + 32 0.952901 2 H s 52 -0.957170 4 H s + 13 0.633234 1 Li pz 11 -0.614557 1 Li px + 83 -0.538125 5 Li dxx 146 0.523858 7 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.176305D-01 - MO Center= -2.8D-01, -8.1D-01, -2.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.184718D-01 + MO Center= -3.0D-01, -7.3D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.100055 1 Li s 102 -3.424980 6 Li s - 33 1.778714 2 H s 53 1.741551 4 H s - 69 -1.094745 5 Li s 127 -1.093750 7 Li s - 94 -0.831620 6 Li s 15 0.780392 1 Li px - 17 0.779787 1 Li pz 43 -0.608492 3 H s + 14 4.512096 1 Li s 102 -3.309679 6 Li s + 33 1.450028 2 H s 53 1.431879 4 H s + 69 -1.065931 5 Li s 127 -1.067321 7 Li s + 15 0.805650 1 Li px 17 0.802552 1 Li pz + 94 -0.666800 6 Li s 12 0.644240 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.318708D-01 - MO Center= 5.8D-03, -9.2D-01, 9.7D-03, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.326264D-01 + MO Center= -2.4D-03, -8.5D-01, -8.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.503579 4 H s 33 4.474635 2 H s - 13 -1.053113 1 Li pz 11 1.033756 1 Li px - 73 -0.981002 5 Li s 131 0.969281 7 Li s - 32 -0.719940 2 H s 52 0.710317 4 H s - 116 0.597027 6 Li dyz 113 -0.588764 6 Li dxy + 33 4.176125 2 H s 53 -4.180879 4 H s + 13 -1.040997 1 Li pz 11 1.025442 1 Li px + 73 -0.968521 5 Li s 131 0.966454 7 Li s + 32 -0.759720 2 H s 52 0.754536 4 H s + 116 0.591525 6 Li dyz 113 -0.583762 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.406367D-01 - MO Center= -5.2D-01, -8.1D-01, -5.3D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.404454D-01 + MO Center= -5.3D-01, -7.9D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.091167 1 Li s 98 -3.063531 6 Li s - 33 2.025244 2 H s 53 1.954348 4 H s - 69 -1.877387 5 Li s 127 -1.882186 7 Li s - 14 -1.366364 1 Li s 6 -1.040618 1 Li s - 99 1.021045 6 Li px 101 0.994243 6 Li pz + 10 4.566705 1 Li s 98 -3.157181 6 Li s + 69 -1.952727 5 Li s 127 -1.959485 7 Li s + 14 -1.883738 1 Li s 33 1.860544 2 H s + 53 1.818139 4 H s 102 1.137240 6 Li s + 6 -1.059803 1 Li s 99 1.060389 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.652219D-01 - MO Center= -5.8D-01, -4.1D-01, -5.7D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.660462D-01 + MO Center= -5.2D-01, -3.9D-01, -5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.764778 5 Li s 131 2.757446 7 Li s - 53 -2.703374 4 H s 33 2.689244 2 H s - 17 -1.197845 1 Li pz 15 1.179149 1 Li px - 85 0.833859 5 Li dxz 143 -0.833444 7 Li dxz - 65 0.734248 5 Li s 123 -0.726731 7 Li s + 131 -2.489616 7 Li s 73 2.467581 5 Li s + 53 2.178998 4 H s 33 -2.128169 2 H s + 17 1.121706 1 Li pz 15 -1.106086 1 Li px + 143 0.778179 7 Li dxz 85 -0.774153 5 Li dxz + 65 -0.660032 5 Li s 123 0.643162 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.688799D-01 - MO Center= -2.9D-01, -6.5D-01, -3.3D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.688499D-01 + MO Center= -3.0D-01, -6.2D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.905346 1 Li s 98 -2.952018 6 Li s - 102 2.378936 6 Li s 33 2.331656 2 H s - 53 2.328088 4 H s 69 -1.930825 5 Li s - 127 -1.932253 7 Li s 73 -1.568633 5 Li s - 131 -1.524723 7 Li s 12 1.374233 1 Li py + 10 5.248734 1 Li s 98 -2.743693 6 Li s + 102 2.363019 6 Li s 33 2.025867 2 H s + 53 1.970540 4 H s 69 -1.968665 5 Li s + 127 -1.971566 7 Li s 73 -1.686139 5 Li s + 131 -1.587487 7 Li s 12 1.470390 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.748279D-01 - MO Center= 8.0D-02, -7.5D-01, 1.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.742308D-01 + MO Center= 2.7D-02, -6.7D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.158373 7 Li s 73 1.117994 5 Li s - 116 -0.842536 6 Li dyz 113 0.823485 6 Li dxy - 142 0.737385 7 Li dxy 145 0.734688 7 Li dyz - 84 -0.721982 5 Li dxy 87 -0.724859 5 Li dyz - 17 0.592757 1 Li pz 15 -0.589224 1 Li px + 131 -1.399648 7 Li s 73 1.353462 5 Li s + 116 -0.813006 6 Li dyz 113 0.792528 6 Li dxy + 145 0.742217 7 Li dyz 84 -0.725611 5 Li dxy + 17 0.711820 1 Li pz 15 -0.708116 1 Li px + 142 0.700577 7 Li dxy 87 -0.690688 5 Li dyz - Vector 68 Occ=0.000000D+00 E= 2.064038D-01 - MO Center= -4.3D-02, -9.2D-01, -4.3D-02, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.063207D-01 + MO Center= -3.4D-02, -1.0D+00, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.834896 1 Li s 102 2.979892 6 Li s - 98 -2.388793 6 Li s 33 2.065977 2 H s - 53 2.051566 4 H s 73 -1.712242 5 Li s - 131 -1.692501 7 Li s 69 -1.589009 5 Li s - 127 -1.556795 7 Li s 11 1.006847 1 Li px + 10 4.331273 1 Li s 102 2.237249 6 Li s + 98 -2.093256 6 Li s 33 2.010087 2 H s + 53 2.004771 4 H s 69 -1.937025 5 Li s + 127 -1.910558 7 Li s 73 -1.795669 5 Li s + 131 -1.789177 7 Li s 14 1.479106 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.108796D-01 - MO Center= 1.1D-02, -1.1D+00, 2.3D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.121406D-01 + MO Center= -7.5D-02, -8.8D-01, -5.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.010802 1 Li s 33 3.423175 2 H s - 53 3.438389 4 H s 127 -2.163206 7 Li s - 69 -2.148316 5 Li s 73 -1.683806 5 Li s - 131 -1.686998 7 Li s 98 -1.639654 6 Li s - 114 1.440030 6 Li dxz 94 -1.204038 6 Li s + 14 4.478114 1 Li s 33 2.475940 2 H s + 53 2.483260 4 H s 102 -1.781028 6 Li s + 127 -1.722893 7 Li s 69 -1.698061 5 Li s + 114 1.226574 6 Li dxz 73 -1.139878 5 Li s + 131 -1.141774 7 Li s 94 -0.975444 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.165158D-01 - MO Center= -4.8D-01, -1.0D+00, -5.0D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.162666D-01 + MO Center= -5.2D-01, -9.4D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.145139 4 H s 33 2.072480 2 H s - 131 1.312324 7 Li s 73 -1.259981 5 Li s - 69 -1.082909 5 Li s 17 -1.051696 1 Li pz - 84 -1.050457 5 Li dxy 145 1.052463 7 Li dyz - 127 1.041928 7 Li s 15 1.035356 1 Li px + 53 -1.856450 4 H s 33 1.782402 2 H s + 69 -1.207851 5 Li s 127 1.170315 7 Li s + 131 1.095751 7 Li s 84 -1.058398 5 Li dxy + 145 1.061646 7 Li dyz 73 -1.031789 5 Li s + 17 -0.996461 1 Li pz 15 0.977428 1 Li px - Vector 71 Occ=0.000000D+00 E= 2.224534D-01 - MO Center= 2.2D-01, -1.1D+00, 2.3D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221824D-01 + MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.115208 6 Li s 14 -2.470999 1 Li s - 131 2.266833 7 Li s 73 2.250274 5 Li s - 102 -2.206301 6 Li s 10 2.028223 1 Li s - 127 -1.996733 7 Li s 69 -1.951626 5 Li s - 53 -1.799425 4 H s 33 -1.773379 2 H s + 98 5.150457 6 Li s 14 -2.337391 1 Li s + 102 -2.294285 6 Li s 73 2.231679 5 Li s + 131 2.240978 7 Li s 127 -1.856315 7 Li s + 69 -1.818756 5 Li s 33 -1.802495 2 H s + 53 -1.803351 4 H s 10 1.792839 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.433849D-01 - MO Center= -4.8D-01, -1.4D+00, -4.9D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.434488D-01 + MO Center= -5.5D-01, -1.4D+00, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.397136 2 H s 53 -2.343856 4 H s - 32 2.099953 2 H s 52 -2.083008 4 H s - 73 -1.564889 5 Li s 131 1.531973 7 Li s - 69 1.396826 5 Li s 127 -1.392464 7 Li s - 24 1.279424 1 Li dxx 29 -1.272719 1 Li dzz + 32 1.962649 2 H s 52 -1.946013 4 H s + 33 1.759006 2 H s 53 -1.706875 4 H s + 73 -1.457838 5 Li s 131 1.444346 7 Li s + 24 1.329968 1 Li dxx 29 -1.323316 1 Li dzz + 127 -1.108648 7 Li s 69 1.100886 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.475015D-01 - MO Center= -1.1D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.484947D-01 + MO Center= -1.2D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.077454 1 Li s 98 -4.664481 6 Li s - 33 3.837866 2 H s 53 3.829251 4 H s - 102 -2.043706 6 Li s 6 -1.776335 1 Li s - 131 -1.410324 7 Li s 73 -1.366590 5 Li s - 99 1.231532 6 Li px 101 1.213881 6 Li pz + 14 5.110161 1 Li s 98 -4.260765 6 Li s + 33 3.294050 2 H s 53 3.290234 4 H s + 102 -2.522674 6 Li s 6 -1.766220 1 Li s + 131 -1.218752 7 Li s 7 -1.186600 1 Li px + 9 -1.181687 1 Li pz 99 1.181902 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.565966D-01 - MO Center= -2.4D-01, -7.6D-01, -2.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.570150D-01 + MO Center= -1.3D-01, -7.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.820622 5 Li s 127 -1.826208 7 Li s - 33 1.542633 2 H s 53 -1.493251 4 H s - 128 -0.880101 7 Li px 72 0.873455 5 Li pz - 113 -0.861093 6 Li dxy 116 0.862727 6 Li dyz - 73 -0.855325 5 Li s 131 0.810268 7 Li s + 127 -1.849730 7 Li s 69 1.839477 5 Li s + 33 1.566857 2 H s 53 -1.542323 4 H s + 113 -0.920841 6 Li dxy 116 0.924121 6 Li dyz + 73 -0.882660 5 Li s 128 -0.880724 7 Li px + 72 0.871397 5 Li pz 131 0.856324 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.825023D-01 - MO Center= -5.5D-01, -5.7D-01, -5.4D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.842877D-01 + MO Center= -5.8D-01, -6.0D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.710901 1 Li s 102 -4.083076 6 Li s - 73 -3.234856 5 Li s 131 -3.240642 7 Li s - 10 2.388766 1 Li s 12 1.192221 1 Li py - 53 -1.182848 4 H s 33 -1.176449 2 H s - 25 1.137514 1 Li dxy 28 1.133702 1 Li dyz + 14 11.901255 1 Li s 102 -4.396732 6 Li s + 131 -3.639840 7 Li s 73 -3.621288 5 Li s + 32 1.495201 2 H s 52 1.497681 4 H s + 10 1.363916 1 Li s 15 1.193140 1 Li px + 17 1.185370 1 Li pz 27 1.170485 1 Li dyy - Vector 76 Occ=0.000000D+00 E= 2.858989D-01 - MO Center= 1.7D-02, -1.1D+00, -1.8D-02, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 2.865834D-01 + MO Center= 1.8D-02, -1.1D+00, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.516417 1 Li s 14 -5.312324 1 Li s - 53 -4.076260 4 H s 33 -4.040168 2 H s - 52 -3.769310 4 H s 32 -3.729334 2 H s - 131 3.366367 7 Li s 73 3.284410 5 Li s - 94 2.769059 6 Li s 102 -2.016144 6 Li s + 10 6.040725 1 Li s 53 -3.575314 4 H s + 33 -3.549061 2 H s 52 -3.381801 4 H s + 32 -3.341831 2 H s 14 -2.830534 1 Li s + 102 -2.353005 6 Li s 131 2.325600 7 Li s + 73 2.258820 5 Li s 94 2.155771 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.118756D-01 - MO Center= 2.0D-01, -1.0D+00, 2.0D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.115323D-01 + MO Center= 3.3D-01, -1.0D+00, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.205310 1 Li s 102 -8.664111 6 Li s - 10 -5.699550 1 Li s 94 4.669510 6 Li s - 98 4.169459 6 Li s 95 -3.496913 6 Li px - 97 -3.334426 6 Li pz 6 -3.177198 1 Li s - 7 -3.104247 1 Li px 9 -3.044606 1 Li pz + 14 9.478448 1 Li s 102 -9.456121 6 Li s + 10 -5.452580 1 Li s 94 5.034327 6 Li s + 98 4.334719 6 Li s 95 -3.847967 6 Li px + 97 -3.706102 6 Li pz 7 -3.424204 1 Li px + 6 -3.407131 1 Li s 9 -3.372313 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.181498D-01 - MO Center= 3.2D-02, -9.5D-01, -2.5D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.196393D-01 + MO Center= 5.2D-02, -9.2D-01, 4.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.909725 5 Li s 131 -5.818216 7 Li s - 52 5.384538 4 H s 32 -5.352600 2 H s - 33 -4.480005 2 H s 53 4.483923 4 H s - 97 2.962839 6 Li pz 95 -2.866005 6 Li px - 65 -2.776302 5 Li s 123 2.652550 7 Li s + 73 5.713032 5 Li s 131 -5.640155 7 Li s + 32 -5.102022 2 H s 52 5.121524 4 H s + 33 -3.542904 2 H s 53 3.542473 4 H s + 97 2.682386 6 Li pz 65 -2.641477 5 Li s + 95 -2.601847 6 Li px 123 2.541517 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.394777D-01 - MO Center= -1.5D-01, 1.3D+00, -1.3D-01, r^2= 1.6D+01 + Vector 79 Occ=0.000000D+00 E= 3.327237D-01 + MO Center= -7.7D-02, 1.4D+00, -6.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.353012 1 Li s 73 -4.324676 5 Li s - 131 -4.336755 7 Li s 65 2.472707 5 Li s - 123 2.475982 7 Li s 127 1.940003 7 Li s - 69 1.915486 5 Li s 6 -1.785627 1 Li s - 10 -1.579860 1 Li s 42 -1.509752 3 H s + 14 7.473783 1 Li s 131 -4.172937 7 Li s + 73 -4.149265 5 Li s 65 2.250651 5 Li s + 123 2.256291 7 Li s 10 -1.848284 1 Li s + 6 -1.792563 1 Li s 127 1.731353 7 Li s + 69 1.715392 5 Li s 42 -1.527346 3 H s - Vector 80 Occ=0.000000D+00 E= 3.452239D-01 - MO Center= 3.4D-01, 7.6D-03, 3.5D-01, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.436813D-01 + MO Center= 2.0D-01, -1.4D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.831024 6 Li s 14 -6.386965 1 Li s - 94 -2.941137 6 Li s 26 2.685602 1 Li dxz - 98 -2.548373 6 Li s 95 2.041500 6 Li px - 97 2.034292 6 Li pz 7 1.747314 1 Li px - 9 1.717501 1 Li pz 123 1.725550 7 Li s + 102 8.356690 6 Li s 14 -5.362266 1 Li s + 26 2.798291 1 Li dxz 94 -2.658099 6 Li s + 98 -2.328123 6 Li s 10 -1.932880 1 Li s + 95 1.917797 6 Li px 97 1.911826 6 Li pz + 123 1.905042 7 Li s 65 1.885031 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.586118D-01 - MO Center= -4.3D-01, -1.2D-01, -5.3D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.567304D-01 + MO Center= -4.2D-01, 2.1D-02, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.517854 5 Li s 131 -9.513709 7 Li s - 9 -2.928913 1 Li pz 65 -2.856644 5 Li s - 7 2.832269 1 Li px 123 2.782908 7 Li s - 17 2.712432 1 Li pz 15 -2.648681 1 Li px - 66 2.185729 5 Li px 126 -2.177405 7 Li pz + 73 9.729204 5 Li s 131 -9.775258 7 Li s + 9 -3.036008 1 Li pz 7 2.946095 1 Li px + 65 -2.942831 5 Li s 123 2.887711 7 Li s + 17 2.654093 1 Li pz 15 -2.588747 1 Li px + 66 2.260185 5 Li px 126 -2.267999 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.627931D-01 - MO Center= -5.5D-01, 1.1D-01, -4.2D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.609303D-01 + MO Center= -5.9D-01, 2.0D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.710486 1 Li s 102 -3.446780 6 Li s - 6 -2.184709 1 Li s 123 -2.153445 7 Li s - 65 -1.994157 5 Li s 98 1.738310 6 Li s - 10 -1.638394 1 Li s 144 1.198179 7 Li dyy - 86 1.134128 5 Li dyy 27 1.063222 1 Li dyy + 14 6.016361 1 Li s 102 -3.892859 6 Li s + 6 -2.267994 1 Li s 123 -2.234508 7 Li s + 65 -2.105313 5 Li s 10 -1.721947 1 Li s + 98 1.537227 6 Li s 144 1.193635 7 Li dyy + 86 1.144791 5 Li dyy 27 1.101014 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.689218D-01 - MO Center= -6.9D-01, -8.0D-01, -6.7D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.693082D-01 + MO Center= -6.9D-01, -8.2D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.839833 5 Li s 131 -2.842310 7 Li s - 13 1.113647 1 Li pz 11 -1.104311 1 Li px - 69 1.053016 5 Li s 127 -1.049386 7 Li s - 130 0.868784 7 Li pz 70 -0.859379 5 Li px - 28 0.765018 1 Li dyz 25 -0.757759 1 Li dxy + 73 1.644680 5 Li s 131 -1.623788 7 Li s + 127 -1.252048 7 Li s 69 1.234904 5 Li s + 13 1.136818 1 Li pz 11 -1.125881 1 Li px + 130 0.878760 7 Li pz 70 -0.864037 5 Li px + 32 0.785945 2 H s 52 -0.789090 4 H s - Vector 84 Occ=0.000000D+00 E= 3.824004D-01 - MO Center= -2.1D-01, -9.4D-01, -1.3D-01, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.820623D-01 + MO Center= -1.9D-01, -7.2D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.014458 1 Li s 102 -3.590350 6 Li s - 73 -2.065516 5 Li s 131 -2.042554 7 Li s - 32 1.821003 2 H s 94 -1.812853 6 Li s - 52 1.777480 4 H s 98 -1.544428 6 Li s - 124 -0.918071 7 Li px 68 -0.909798 5 Li pz + 14 6.298980 1 Li s 102 -3.469343 6 Li s + 32 1.769964 2 H s 52 1.728632 4 H s + 94 -1.403489 6 Li s 73 -1.327086 5 Li s + 98 -1.322425 6 Li s 131 -1.302974 7 Li s + 6 1.024683 1 Li s 124 -0.987885 7 Li px - Vector 85 Occ=0.000000D+00 E= 3.856902D-01 - MO Center= 9.0D-02, -7.0D-01, 2.4D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.831622D-01 + MO Center= 1.1D-01, -7.5D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.143739 4 H s 33 1.137268 2 H s - 7 -0.797461 1 Li px 9 0.790050 1 Li pz - 66 -0.787802 5 Li px 126 0.753490 7 Li pz - 28 0.622171 1 Li dyz 25 -0.612926 1 Li dxy - 146 -0.563281 7 Li dzz 83 0.551702 5 Li dxx + 28 -0.835939 1 Li dyz 25 0.818928 1 Li dxy + 66 0.768425 5 Li px 9 -0.753299 1 Li pz + 7 0.725790 1 Li px 126 -0.724337 7 Li pz + 33 -0.717684 2 H s 53 0.680390 4 H s + 142 -0.517727 7 Li dxy 87 0.497689 5 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.938351D-01 - MO Center= -3.3D-01, -1.0D+00, -3.5D-01, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.948738D-01 + MO Center= -3.6D-01, -1.3D+00, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.056336 1 Li s 94 -1.912531 6 Li s - 73 -1.635024 5 Li s 131 -1.613790 7 Li s - 33 -1.488698 2 H s 53 -1.471546 4 H s - 102 1.404417 6 Li s 115 1.277691 6 Li dyy - 112 1.061656 6 Li dxx 117 1.054575 6 Li dzz + 14 5.012687 1 Li s 73 -2.704467 5 Li s + 131 -2.645371 7 Li s 94 -2.509603 6 Li s + 33 -1.832562 2 H s 53 -1.813717 4 H s + 112 1.689552 6 Li dxx 117 1.674681 6 Li dzz + 115 1.661871 6 Li dyy 69 1.430054 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.995178D-01 - MO Center= -2.4D-02, -3.1D-01, -1.1D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.979470D-01 + MO Center= -1.2D-01, -1.3D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.202912 5 Li s 131 -1.158433 7 Li s - 95 1.018610 6 Li px 97 -0.990319 6 Li pz - 123 0.839901 7 Li s 65 -0.834362 5 Li s - 126 0.833215 7 Li pz 146 -0.834898 7 Li dzz - 83 0.823902 5 Li dxx 9 0.808418 1 Li pz + 131 -1.828190 7 Li s 73 1.759521 5 Li s + 97 -1.053936 6 Li pz 123 1.025978 7 Li s + 95 1.020221 6 Li px 65 -1.010603 5 Li s + 146 -0.918203 7 Li dzz 83 0.904776 5 Li dxx + 7 -0.793798 1 Li px 9 0.770024 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.033530D-01 - MO Center= -3.3D-01, -6.8D-01, -2.7D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.046117D-01 + MO Center= -3.3D-01, -5.0D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.138188 1 Li s 10 -3.094650 1 Li s - 102 -2.645890 6 Li s 6 -2.631285 1 Li s - 33 -2.576079 2 H s 53 -2.583565 4 H s - 131 -2.131480 7 Li s 73 -2.024368 5 Li s - 7 -1.917849 1 Li px 98 1.895490 6 Li s + 14 7.286479 1 Li s 102 -3.529470 6 Li s + 10 -3.231648 1 Li s 6 -2.612849 1 Li s + 98 2.013454 6 Li s 53 -1.874096 4 H s + 33 -1.855481 2 H s 131 -1.751548 7 Li s + 7 -1.647413 1 Li px 73 -1.653910 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.156063D-01 - MO Center= 4.1D-01, -7.2D-01, 4.1D-01, r^2= 9.2D+00 + Vector 89 Occ=0.000000D+00 E= 4.174748D-01 + MO Center= 4.0D-01, -6.2D-01, 3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.862292 1 Li s 102 -3.095334 6 Li s - 73 -1.860402 5 Li s 131 -1.734117 7 Li s - 10 -1.706358 1 Li s 96 1.377583 6 Li py - 53 1.297347 4 H s 6 -1.196723 1 Li s - 94 -1.199760 6 Li s 33 1.163204 2 H s + 14 6.475301 1 Li s 102 -2.614278 6 Li s + 73 -2.030750 5 Li s 131 -1.707419 7 Li s + 10 -1.517041 1 Li s 53 1.374153 4 H s + 9 -1.355439 1 Li pz 96 1.351687 6 Li py + 98 -1.188963 6 Li s 94 -1.098138 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.179954D-01 - MO Center= -7.1D-01, -6.8D-01, -6.7D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.182261D-01 + MO Center= -7.4D-01, -6.3D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.890445 1 Li px 9 -2.844840 1 Li pz - 33 -2.145224 2 H s 53 2.059427 4 H s - 146 2.024057 7 Li dzz 83 -2.012093 5 Li dxx - 66 1.938938 5 Li px 126 -1.931964 7 Li pz - 131 1.846460 7 Li s 73 -1.713189 5 Li s + 7 3.279320 1 Li px 9 -3.097157 1 Li pz + 33 -2.171759 2 H s 146 2.130794 7 Li dzz + 83 -2.117921 5 Li dxx 66 2.039911 5 Li px + 126 -2.019380 7 Li pz 53 1.984491 4 H s + 131 1.991241 7 Li s 125 -1.866218 7 Li py - Vector 91 Occ=0.000000D+00 E= 4.204762D-01 - MO Center= 1.8D-02, -1.3D+00, -1.0D-03, r^2= 1.3D+01 + Vector 91 Occ=0.000000D+00 E= 4.216565D-01 + MO Center= 1.6D-01, -1.3D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.302191 1 Li s 26 -3.420067 1 Li dxz - 73 -2.712120 5 Li s 131 -2.677255 7 Li s - 95 -2.399420 6 Li px 6 -2.347185 1 Li s - 7 -2.336585 1 Li px 9 -2.329150 1 Li pz - 97 -2.335286 6 Li pz 112 2.176992 6 Li dxx + 14 5.285751 1 Li s 26 -3.575199 1 Li dxz + 6 -2.732492 1 Li s 73 -2.701557 5 Li s + 131 -2.656675 7 Li s 95 -2.464650 6 Li px + 97 -2.393957 6 Li pz 9 -2.344212 1 Li pz + 7 -2.329635 1 Li px 114 2.192695 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.436337D-01 - MO Center= -7.4D-01, -1.5D+00, -6.6D-01, r^2= 8.9D+00 + Vector 92 Occ=0.000000D+00 E= 4.378959D-01 + MO Center= 4.9D-02, -4.0D-01, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.636884 1 Li s 131 -4.022459 7 Li s - 73 -3.813538 5 Li s 32 -2.655309 2 H s - 102 -2.465336 6 Li s 52 -1.981597 4 H s - 8 -1.865835 1 Li py 6 -1.691738 1 Li s - 9 1.557890 1 Li pz 26 1.479962 1 Li dxz + 32 3.677227 2 H s 52 -3.619435 4 H s + 9 -2.517573 1 Li pz 7 2.444116 1 Li px + 97 -2.065955 6 Li pz 95 2.029422 6 Li px + 69 1.489691 5 Li s 127 -1.495636 7 Li s + 65 1.373728 5 Li s 123 -1.346525 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.442274D-01 - MO Center= 8.0D-02, -2.9D-01, -8.2D-03, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.416698D-01 + MO Center= -6.4D-01, -1.3D+00, -6.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.529601 4 H s 32 -3.114261 2 H s - 7 -2.999189 1 Li px 9 2.798176 1 Li pz - 95 -2.050424 6 Li px 97 1.997556 6 Li pz - 127 1.879914 7 Li s 69 -1.782660 5 Li s - 123 1.769971 7 Li s 65 -1.664229 5 Li s + 14 11.681870 1 Li s 73 -4.224933 5 Li s + 131 -4.205000 7 Li s 102 -2.872666 6 Li s + 52 -2.447678 4 H s 32 -2.386167 2 H s + 8 -1.883488 1 Li py 6 -1.686231 1 Li s + 26 1.617188 1 Li dxz 24 1.320204 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.590992D-01 - MO Center= -4.8D-01, -1.3D+00, -5.0D-01, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.578198D-01 + MO Center= -5.2D-01, -1.2D+00, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.327979 4 H s 32 4.210125 2 H s - 117 -1.963742 6 Li dzz 112 -1.947838 6 Li dxx - 95 1.930269 6 Li px 97 1.934676 6 Li pz - 67 1.663051 5 Li py 125 1.632623 7 Li py - 68 -1.507932 5 Li pz 86 -1.491202 5 Li dyy + 52 4.089929 4 H s 32 3.993632 2 H s + 112 -1.657168 6 Li dxx 117 -1.663211 6 Li dzz + 95 1.617796 6 Li px 97 1.607853 6 Li pz + 67 1.561201 5 Li py 125 1.532849 7 Li py + 86 -1.407572 5 Li dyy 144 -1.378032 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.680036D-01 - MO Center= -1.3D-01, 5.2D-01, -1.2D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.640739D-01 + MO Center= -1.3D-01, 5.1D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.270947 1 Li dxx 29 3.265760 1 Li dzz - 6 -2.839536 1 Li s 7 2.212412 1 Li px - 9 2.185285 1 Li pz 27 1.907108 1 Li dyy - 98 1.904803 6 Li s 14 -1.853546 1 Li s - 32 -1.797219 2 H s 52 -1.778305 4 H s + 24 3.294522 1 Li dxx 29 3.294877 1 Li dzz + 6 -2.636497 1 Li s 7 2.194185 1 Li px + 9 2.175643 1 Li pz 14 -2.126655 1 Li s + 27 1.938448 1 Li dyy 98 1.786072 6 Li s + 95 1.668492 6 Li px 97 1.652521 6 Li pz - Vector 96 Occ=0.000000D+00 E= 4.757791D-01 - MO Center= 1.3D-01, 1.6D+00, 1.4D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.709084D-01 + MO Center= 1.3D-01, 1.0D+00, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.754780 2 H s 52 -3.767714 4 H s - 73 3.152004 5 Li s 131 -3.147168 7 Li s - 7 1.774063 1 Li px 9 -1.770292 1 Li pz - 69 -1.705511 5 Li s 127 1.708665 7 Li s - 95 1.187123 6 Li px 97 -1.177445 6 Li pz + 32 3.745565 2 H s 52 -3.719982 4 H s + 73 3.278872 5 Li s 131 -3.258448 7 Li s + 127 2.029021 7 Li s 69 -2.013927 5 Li s + 33 -1.929406 2 H s 53 1.935456 4 H s + 7 1.130673 1 Li px 9 -1.105324 1 Li pz - Vector 97 Occ=0.000000D+00 E= 4.929082D-01 - MO Center= 1.6D-01, -5.4D-01, 1.7D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.960693D-01 + MO Center= 2.4D-01, 3.2D-02, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.344087 2 H s 52 -3.269542 4 H s - 68 1.918610 5 Li pz 124 -1.908810 7 Li px - 33 -1.807670 2 H s 53 1.739830 4 H s - 131 1.693021 7 Li s 73 -1.627482 5 Li s - 88 1.519386 5 Li dzz 141 -1.521365 7 Li dxx + 131 2.230144 7 Li s 73 -2.164061 5 Li s + 32 2.012825 2 H s 52 -1.953190 4 H s + 68 1.884402 5 Li pz 124 -1.868537 7 Li px + 33 -1.735479 2 H s 53 1.655121 4 H s + 7 -1.494954 1 Li px 9 1.481436 1 Li pz - Vector 98 Occ=0.000000D+00 E= 5.103962D-01 - MO Center= -6.3D-03, 1.5D+00, 1.0D-03, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.093575D-01 + MO Center= 8.7D-02, 1.6D+00, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.966918 1 Li s 24 2.103491 1 Li dxx - 95 2.109120 6 Li px 29 2.094334 1 Li dzz - 97 2.085569 6 Li pz 98 -2.029871 6 Li s - 10 -1.695727 1 Li s 7 1.624237 1 Li px - 9 1.615098 1 Li pz 53 1.540946 4 H s + 14 4.283745 1 Li s 102 -3.023904 6 Li s + 10 -2.326559 1 Li s 42 2.172996 3 H s + 95 2.103832 6 Li px 97 2.076505 6 Li pz + 149 -1.824601 8 H s 43 -1.795924 3 H s + 150 1.787899 8 H s 24 1.653828 1 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.213048D-01 + MO Center= 1.1D-01, 1.1D+00, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.395646 6 Li s 14 -4.240358 1 Li s + 53 3.325543 4 H s 33 3.294945 2 H s + 98 -3.150065 6 Li s 149 2.256852 8 H s + 8 2.097234 1 Li py 42 -2.012301 3 H s + 43 2.004756 3 H s 150 -1.806512 8 H s + + Vector 100 Occ=0.000000D+00 E= 5.608973D-01 + MO Center= -4.6D-02, 1.8D-01, -6.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.771025 6 Li s 14 5.656208 1 Li s + 98 -3.501030 6 Li s 53 3.093078 4 H s + 33 3.067011 2 H s 10 2.536995 1 Li s + 6 2.353802 1 Li s 42 2.312153 3 H s + 150 2.283838 8 H s 149 -2.255407 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.828006D-01 + MO Center= -6.5D-01, -1.2D+00, -6.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.753760 1 Li pz 7 2.678763 1 Li px + 33 1.947542 2 H s 123 1.903483 7 Li s + 65 -1.879476 5 Li s 53 -1.864960 4 H s + 73 -1.541127 5 Li s 131 1.498306 7 Li s + 28 -1.489468 1 Li dyz 25 1.467167 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.986762D-01 + MO Center= 1.3D-02, -7.2D-01, 7.2D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.654557 6 Li s 102 3.460333 6 Li s + 131 -2.707041 7 Li s 73 -2.687020 5 Li s + 6 2.276071 1 Li s 112 -2.204876 6 Li dxx + 117 -2.191843 6 Li dzz 14 2.174977 1 Li s + 68 1.987365 5 Li pz 124 1.965275 7 Li px + + Vector 103 Occ=0.000000D+00 E= 7.401744D-01 + MO Center= 4.0D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.341261 4 H s 32 3.141603 2 H s + 65 1.251554 5 Li s 123 -1.136466 7 Li s + 97 -1.122986 6 Li pz 69 -0.983832 5 Li s + 127 0.952679 7 Li s 95 0.943627 6 Li px + 117 0.869666 6 Li dzz 131 -0.849675 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.455507D-01 + MO Center= 4.2D-02, -1.0D+00, 2.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.010141 6 Li s 14 2.052907 1 Li s + 32 -2.008164 2 H s 52 -1.611124 4 H s + 10 1.487558 1 Li s 95 -1.326740 6 Li px + 98 -1.247917 6 Li s 123 1.216237 7 Li s + 9 -1.194237 1 Li pz 97 -1.189955 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.854441D-01 + MO Center= -1.5D-01, -1.4D+00, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.625624 1 Li pz 7 2.608814 1 Li px + 32 2.325534 2 H s 52 -2.302772 4 H s + 24 1.486021 1 Li dxx 29 -1.484606 1 Li dzz + 25 1.035472 1 Li dxy 28 -1.036948 1 Li dyz + 69 0.991719 5 Li s 127 -0.986416 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.043486D-01 + MO Center= 3.0D-01, 2.1D+00, 3.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.782736 1 Li s 102 -1.104619 6 Li s + 6 -0.786194 1 Li s 9 -0.742967 1 Li pz + 7 -0.727773 1 Li px 94 0.698521 6 Li s + 41 0.664331 3 H s 32 0.613314 2 H s + 52 0.601286 4 H s 148 0.575419 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.151305D-01 + MO Center= 5.6D-02, -7.1D-01, 2.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.279307 7 Li s 65 -1.151708 5 Li s + 32 -1.058171 2 H s 52 0.862915 4 H s + 131 -0.777098 7 Li s 73 0.747407 5 Li s + 142 -0.696087 7 Li dxy 37 0.661168 2 H px + 69 -0.652004 5 Li s 127 0.648579 7 Li s + + Vector 108 Occ=0.000000D+00 E= 8.263717D-01 + MO Center= 5.6D-02, -8.0D-02, -7.5D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.401321 2 H s 52 2.334705 4 H s + 65 -1.477207 5 Li s 98 1.380478 6 Li s + 123 -1.372878 7 Li s 53 -1.330350 4 H s + 33 -1.246639 2 H s 6 -0.907285 1 Li s + 102 -0.860763 6 Li s 27 0.667987 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.280690D-01 + MO Center= 4.5D-01, 2.8D+00, 3.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.208476 4 H s 49 0.832448 3 H pz + 156 -0.824469 8 H pz 47 -0.756810 3 H px + 154 0.757093 8 H px 32 -0.616014 2 H s + 7 -0.575479 1 Li px 9 0.475856 1 Li pz + 65 -0.450289 5 Li s 131 0.325639 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.369666D-01 + MO Center= 4.0D-01, 2.7D+00, 4.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.813293 6 Li s 10 -1.548398 1 Li s + 102 -1.166251 6 Li s 155 1.126915 8 H py + 48 -1.118554 3 H py 94 0.907129 6 Li s + 14 0.879064 1 Li s 95 -0.604414 6 Li px + 97 -0.579704 6 Li pz 65 -0.566378 5 Li s + + Vector 111 Occ=0.000000D+00 E= 8.766359D-01 + MO Center= 1.3D-01, -6.6D-01, 1.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.033890 6 Li s 33 1.120521 2 H s + 53 1.102213 4 H s 115 -1.048835 6 Li dyy + 65 -0.993632 5 Li s 123 -0.953606 7 Li s + 32 -0.870579 2 H s 52 -0.782446 4 H s + 37 -0.627030 2 H px 59 -0.629624 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.124400D+00 + MO Center= -8.1D-01, -1.3D-01, -4.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.101144 7 Li dyz 78 -0.975513 5 Li dxy + 137 0.810732 7 Li dxz 79 -0.780069 5 Li dxz + 65 -0.544389 5 Li s 145 -0.542226 7 Li dyz + 123 0.525727 7 Li s 84 0.469793 5 Li dxy + 143 -0.432015 7 Li dxz 85 0.415355 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.126467D+00 + MO Center= -4.6D-01, -1.4D-01, -7.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.581036 1 Li s 6 -2.121357 1 Li s + 78 -1.346736 5 Li dxy 139 -1.250733 7 Li dyz + 73 -1.130709 5 Li s 131 -1.119951 7 Li s + 10 0.782445 1 Li s 84 0.782189 5 Li dxy + 145 0.737820 7 Li dyz 27 0.671785 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.135324D+00 + MO Center= -5.9D-01, -1.4D-01, -6.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.759466 7 Li dxz 79 0.750504 5 Li dxz + 77 0.632353 5 Li dxx 140 -0.625107 7 Li dzz + 81 -0.411249 5 Li dyz 136 0.404948 7 Li dxy + 80 -0.387826 5 Li dyy 138 0.382401 7 Li dyy + 143 0.381904 7 Li dxz 85 -0.377007 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.144181D+00 + MO Center= -4.0D-01, -3.5D-01, -3.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.333579 1 Li s 10 1.843941 1 Li s + 14 -1.390321 1 Li s 137 -0.923741 7 Li dxz + 79 -0.909887 5 Li dxz 98 -0.890301 6 Li s + 27 -0.704377 1 Li dyy 143 0.581245 7 Li dxz + 85 0.577480 5 Li dxz 7 0.536368 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.153959D+00 + MO Center= 1.5D-01, -9.1D-01, 1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.041316 1 Li s 10 2.806697 1 Li s + 65 -1.825445 5 Li s 123 -1.797833 7 Li s + 27 -1.621394 1 Li dyy 98 -1.623808 6 Li s + 24 -1.411461 1 Li dxx 29 -1.402087 1 Li dzz + 69 -1.277177 5 Li s 127 -1.268140 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.159713D+00 + MO Center= 2.5D-01, -7.9D-01, 3.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.952051 6 Li s 102 -1.449347 6 Li s + 33 -1.366003 2 H s 10 1.355218 1 Li s + 53 -1.222574 4 H s 107 -0.861020 6 Li dxy + 32 -0.834129 2 H s 110 -0.802828 6 Li dyz + 115 -0.766414 6 Li dyy 52 -0.735377 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.161672D+00 + MO Center= -7.2D-02, -5.4D-01, -1.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.687092 4 H s 33 1.566435 2 H s + 52 -1.127553 4 H s 32 1.042800 2 H s + 123 -0.933136 7 Li s 65 0.908321 5 Li s + 136 -0.715545 7 Li dxy 81 0.709683 5 Li dyz + 97 -0.700195 6 Li pz 7 0.696054 1 Li px + + Vector 119 Occ=0.000000D+00 E= 1.165672D+00 + MO Center= 4.7D-01, -1.1D+00, 4.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.516445 6 Li s 98 2.246829 6 Li s + 65 2.056793 5 Li s 123 1.926845 7 Li s + 6 -1.571269 1 Li s 115 -1.478634 6 Li dyy + 53 -1.379112 4 H s 33 -1.340319 2 H s + 111 -0.925029 6 Li dzz 112 -0.913720 6 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.175577D+00 + MO Center= -3.7D-01, -4.2D-01, -4.8D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.083357 5 Li s 123 -3.014854 7 Li s + 73 -1.883792 5 Li s 131 1.887893 7 Li s + 69 1.329068 5 Li s 127 -1.290645 7 Li s + 144 0.926388 7 Li dyy 86 -0.896724 5 Li dyy + 9 0.881009 1 Li pz 7 -0.794681 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.178490D+00 + MO Center= 8.8D-02, -8.2D-01, 2.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.451533 6 Li s 108 -1.265170 6 Li dxz + 114 1.213439 6 Li dxz 123 -1.132353 7 Li s + 6 -1.081062 1 Li s 14 0.967835 1 Li s + 33 0.790685 2 H s 53 0.715772 4 H s + 115 -0.700208 6 Li dyy 65 -0.669586 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.182421D+00 + MO Center= -2.0D-02, -5.8D-01, 6.2D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -0.886551 6 Li dyz 107 0.846289 6 Li dxy + 123 0.779393 7 Li s 65 -0.761207 5 Li s + 141 -0.683662 7 Li dxx 88 0.675760 5 Li dzz + 116 0.676571 6 Li dyz 113 -0.647058 6 Li dxy + 138 -0.598646 7 Li dyy 80 0.583787 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.186920D+00 + MO Center= 3.9D-01, -9.8D-01, 3.6D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.135900 5 Li s 123 1.119130 7 Li s + 32 1.070764 2 H s 52 -1.075016 4 H s + 110 -1.044349 6 Li dyz 107 1.023198 6 Li dxy + 33 0.923628 2 H s 53 -0.922078 4 H s + 82 0.723490 5 Li dzz 86 0.714092 5 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.197068D+00 + MO Center= -6.0D-01, -8.9D-01, -5.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.154872 6 Li s 98 -1.556232 6 Li s + 10 -1.431217 1 Li s 112 -1.346509 6 Li dxx + 117 -1.341871 6 Li dzz 33 1.209571 2 H s + 53 1.203522 4 H s 14 1.027057 1 Li s + 115 -0.845444 6 Li dyy 73 -0.715068 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.214638D+00 + MO Center= -4.9D-01, -1.0D+00, -4.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.365308 6 Li s 123 -2.836525 7 Li s + 65 -2.819903 5 Li s 98 1.792247 6 Li s + 6 -1.459233 1 Li s 102 -1.464442 6 Li s + 26 -1.428175 1 Li dxz 115 -1.347805 6 Li dyy + 20 1.042858 1 Li dxz 144 1.020686 7 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.251870D+00 + MO Center= -8.2D-01, -1.4D+00, -8.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.114405 1 Li s 94 -1.612271 6 Li s + 19 -1.211744 1 Li dxy 22 -1.139381 1 Li dyz + 32 0.802974 2 H s 25 0.785205 1 Li dxy + 52 0.737193 4 H s 28 0.715353 1 Li dyz + 65 -0.693280 5 Li s 123 -0.586716 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.262933D+00 + MO Center= -8.5D-01, -1.4D+00, -8.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.663892 5 Li s 123 -1.636283 7 Li s + 52 1.280121 4 H s 32 -1.247463 2 H s + 53 -1.185276 4 H s 33 1.169597 2 H s + 73 -1.092666 5 Li s 131 1.084927 7 Li s + 9 0.984365 1 Li pz 28 0.973659 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.285439D+00 + MO Center= -7.7D-01, -1.2D+00, -7.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.560319 6 Li s 123 -1.549565 7 Li s + 6 -1.539688 1 Li s 65 -1.498117 5 Li s + 20 1.489850 1 Li dxz 112 -1.333617 6 Li dxx + 117 -1.333546 6 Li dzz 115 -1.317552 6 Li dyy + 10 -1.147155 1 Li s 26 -1.147660 1 Li dxz + + Vector 129 Occ=0.000000D+00 E= 1.320153D+00 + MO Center= 3.2D-01, 2.7D+00, 3.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.876462 3 H s 148 -5.878656 8 H s + 47 2.632639 3 H px 49 2.630579 3 H pz + 154 2.628207 8 H px 156 2.626550 8 H pz + 102 -1.766202 6 Li s 65 -1.704407 5 Li s + 123 -1.666259 7 Li s 14 1.542558 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.326056D+00 + MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.027241 7 Li s 65 2.994195 5 Li s + 28 1.511561 1 Li dyz 25 -1.490750 1 Li dxy + 9 1.411274 1 Li pz 7 -1.380284 1 Li px + 22 -1.208354 1 Li dyz 19 1.190079 1 Li dxy + 73 -1.061841 5 Li s 131 1.060468 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.368964D+00 + MO Center= 2.3D-02, -6.0D-01, -7.8D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.569368 8 H s 41 1.556458 3 H s + 14 1.378254 1 Li s 65 1.333057 5 Li s + 123 1.294028 7 Li s 81 0.926310 5 Li dyz + 136 0.909987 7 Li dxy 102 -0.904613 6 Li s + 6 -0.824443 1 Li s 98 -0.768984 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.420798D+00 + MO Center= 2.1D-01, -1.0D+00, 2.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.011905 5 Li s 123 -3.966902 7 Li s + 83 -1.601342 5 Li dxx 146 1.591349 7 Li dzz + 86 -1.459938 5 Li dyy 144 1.445491 7 Li dyy + 88 -1.361558 5 Li dzz 141 1.344617 7 Li dxx + 82 -0.955024 5 Li dzz 135 0.951326 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.481663D+00 + MO Center= -4.0D-01, -6.6D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.103560 7 Li s 65 11.817997 5 Li s + 6 10.577007 1 Li s 94 9.828125 6 Li s + 141 -4.147509 7 Li dxx 88 -4.055559 5 Li dzz + 144 -4.030625 7 Li dyy 146 -4.035783 7 Li dzz + 83 -3.935807 5 Li dxx 86 -3.938344 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.500264D+00 + MO Center= -6.0D-01, -1.2D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.189962 5 Li s 123 -15.033685 7 Li s + 88 -5.072060 5 Li dzz 141 5.016609 7 Li dxx + 83 -4.979147 5 Li dxx 86 -4.965156 5 Li dyy + 144 4.908475 7 Li dyy 146 4.931159 7 Li dzz + 61 -2.629000 5 Li s 77 -2.632856 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.535934D+00 + MO Center= 5.8D-01, -1.1D+00, 5.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.374768 6 Li s 65 -8.228098 5 Li s + 123 -8.143266 7 Li s 112 -6.911421 6 Li dxx + 117 -6.895543 6 Li dzz 115 -6.318046 6 Li dyy + 109 -3.547321 6 Li dyy 90 -3.412059 6 Li s + 106 -3.130024 6 Li dxx 111 -3.140120 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.597189D+00 + MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.631878 1 Li s 24 -7.425834 1 Li dxx + 29 -7.428619 1 Li dzz 27 -6.851066 1 Li dyy + 65 -6.433460 5 Li s 123 -6.421432 7 Li s + 94 -5.291978 6 Li s 21 -3.667163 1 Li dyy + 2 -3.629932 1 Li s 18 -3.404198 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.247287D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.903811 1 Li s 148 1.651479 8 H s + 73 -1.619066 5 Li s 131 -1.621747 7 Li s + 41 1.260256 3 H s 147 -1.177727 8 H s + 149 -1.129328 8 H s 40 -1.068344 3 H s + 42 -1.061691 3 H s 102 -0.855458 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.354078D+00 + MO Center= 4.0D-01, 3.2D+00, 4.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.069272 6 Li s 41 3.706365 3 H s + 148 -3.507228 8 H s 14 -2.647297 1 Li s + 42 -2.152823 3 H s 149 1.983185 8 H s + 43 1.686788 3 H s 150 -1.580630 8 H s + 40 -1.161322 3 H s 147 1.022489 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.363374D+00 + MO Center= 1.6D-01, -1.2D+00, 1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.869347 2 H s 52 2.863760 4 H s + 31 -1.965876 2 H s 51 -1.962068 4 H s + 33 -1.921127 2 H s 53 -1.916101 4 H s + 98 1.458681 6 Li s 30 1.153401 2 H s + 50 1.150968 4 H s 14 -1.049377 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.387260D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.023925 2 H s 52 -3.028978 4 H s + 31 -1.983638 2 H s 51 1.988162 4 H s + 33 -1.459793 2 H s 53 1.463390 4 H s + 30 1.164136 2 H s 50 -1.166732 4 H s + 97 -0.598599 6 Li pz 95 0.591152 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.200251D+00 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.563417 8 H s 41 0.551814 3 H s + 14 0.523515 1 Li s 44 0.523950 3 H px + 46 0.523490 3 H pz 151 -0.522444 8 H px + 153 -0.522200 8 H pz 47 -0.396116 3 H px + 49 -0.395802 3 H pz 154 0.384829 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539529D+00 + MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.601806 8 H px 153 -0.601991 8 H pz + 44 0.585927 3 H px 46 -0.586350 3 H pz + 127 -0.477061 7 Li s 69 0.471559 5 Li s + 73 -0.421605 5 Li s 131 0.422047 7 Li s + 154 -0.296216 8 H px 156 0.296381 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559282D+00 + MO Center= 4.5D-01, 3.2D+00, 4.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 0.844234 8 H py 45 0.837614 3 H py + 98 -0.745245 6 Li s 102 0.489373 6 Li s + 6 -0.469666 1 Li s 14 0.448222 1 Li s + 73 -0.436607 5 Li s 131 -0.432297 7 Li s + 155 -0.426603 8 H py 33 0.421758 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.733346D+00 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.981486 2 H s 52 -0.984332 4 H s + 35 -0.827025 2 H py 55 0.827218 4 H py + 38 0.556192 2 H py 58 -0.556681 4 H py + 97 -0.340773 6 Li pz 95 0.334697 6 Li px + 56 0.322240 4 H pz 34 -0.313414 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.749047D+00 + MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.836292 2 H s 52 0.834768 4 H s + 35 -0.827556 2 H py 55 -0.822663 4 H py + 94 -0.692612 6 Li s 38 0.564013 2 H py + 58 0.561012 4 H py 95 0.448943 6 Li px + 97 0.438867 6 Li pz 65 -0.415532 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.812944D+00 + MO Center= 1.3D-01, -7.4D-01, 1.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.378737 1 Li s 14 -0.891863 1 Li s + 36 -0.816454 2 H pz 54 -0.791197 4 H px + 65 0.638636 5 Li s 32 -0.634879 2 H s + 123 0.616416 7 Li s 39 0.610132 2 H pz + 52 -0.612157 4 H s 57 0.591156 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.813253D+00 + MO Center= 4.4D-01, 3.2D+00, 4.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.643938 3 H px 46 -0.642133 3 H pz + 151 -0.628354 8 H px 153 0.626603 8 H pz + 47 -0.466711 3 H px 49 0.465193 3 H pz + 154 0.457796 8 H px 156 -0.456247 8 H pz + 131 0.170788 7 Li s 123 0.166576 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.823039D+00 + MO Center= 3.8D-01, 2.7D+00, 4.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.861471 3 H py 152 -0.835138 8 H py + 6 -0.651882 1 Li s 48 -0.633497 3 H py + 98 0.621021 6 Li s 155 0.617594 8 H py + 14 0.589944 1 Li s 102 -0.437865 6 Li s + 10 -0.362336 1 Li s 32 0.324189 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.828484D+00 + MO Center= 1.8D-01, -1.3D+00, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.035885 4 H s 32 1.014494 2 H s + 54 -0.910993 4 H px 36 0.885197 2 H pz + 7 0.849686 1 Li px 9 -0.838112 1 Li pz + 57 0.697751 4 H px 39 -0.677913 2 H pz + 24 0.402142 1 Li dxx 29 -0.403173 1 Li dzz + + Vector 150 Occ=0.000000D+00 E= 3.948738D+00 + MO Center= 2.3D-01, -1.3D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.853326 6 Li s 56 0.831958 4 H pz + 34 0.806135 2 H px 59 -0.722034 4 H pz + 65 -0.716036 5 Li s 37 -0.698741 2 H px + 123 -0.694458 7 Li s 14 0.658527 1 Li s + 98 -0.499143 6 Li s 115 -0.490143 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.962994D+00 + MO Center= 1.0D-01, -1.3D+00, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.002398 7 Li s 65 0.970346 5 Li s + 34 0.876927 2 H px 56 -0.850441 4 H pz + 37 -0.778350 2 H px 59 0.754621 4 H pz + 73 -0.354858 5 Li s 131 0.353912 7 Li s + 35 -0.332659 2 H py 55 0.330699 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.302493D+00 + MO Center= -2.1D-01, -6.8D-01, -2.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.725274 5 Li s 123 2.704078 7 Li s + 94 2.601615 6 Li s 6 -1.877111 1 Li s + 60 -0.879457 5 Li s 118 -0.872078 7 Li s + 89 -0.839956 6 Li s 83 -0.694399 5 Li dxx + 88 -0.695888 5 Li dzz 86 -0.691068 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.334755D+00 + MO Center= -6.1D-01, -1.4D-01, -6.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.421345 5 Li s 123 -3.419127 7 Li s + 60 -1.139155 5 Li s 118 1.136125 7 Li s + 73 1.072100 5 Li s 131 -1.069818 7 Li s + 88 -0.910808 5 Li dzz 141 0.911096 7 Li dxx + 86 -0.905595 5 Li dyy 144 0.905359 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.377047D+00 + MO Center= -1.2D-01, -9.2D-01, -1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.236541 6 Li s 6 2.147947 1 Li s + 123 1.919651 7 Li s 65 1.885563 5 Li s + 14 1.093736 1 Li s 102 -0.971972 6 Li s + 89 0.948808 6 Li s 90 -0.820231 6 Li s + 1 -0.772587 1 Li s 118 -0.740471 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.404647D+00 + MO Center= -2.2D-01, -1.5D+00, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.798486 1 Li s 94 2.683118 6 Li s + 1 -1.263332 1 Li s 14 1.117957 1 Li s + 2 0.980534 1 Li s 24 -0.977313 1 Li dxx + 27 -0.981529 1 Li dyy 29 -0.976543 1 Li dzz + 89 -0.970272 6 Li s 18 -0.861399 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.982270D+00 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.573540 3 H s 148 -1.576871 8 H s + 102 -1.299897 6 Li s 14 0.981144 1 Li s + 47 0.934097 3 H px 49 0.933425 3 H pz + 154 0.933209 8 H px 156 0.932598 8 H pz + 44 -0.817953 3 H px 46 -0.817362 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782403D+00 - MO Center= -2.7D+00, -1.7D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782782D+00 + MO Center= -2.6D+00, -1.1D-01, 1.4D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586864 7 Li s 119 0.437378 7 Li s + 118 0.586701 7 Li s 119 0.437243 7 Li s + 123 0.077968 7 Li s 73 0.039944 5 Li s + 146 -0.033685 7 Li dzz 141 -0.033367 7 Li dxx + 131 -0.032833 7 Li s 144 -0.032615 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782242D+00 - MO Center= 1.4D+00, -1.6D-01, -2.7D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782717D+00 + MO Center= 1.4D+00, -9.7D-02, -2.7D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586859 5 Li s 61 0.437393 5 Li s + 60 0.586694 5 Li s 61 0.437277 5 Li s + 65 0.077628 5 Li s 131 0.041664 7 Li s + 73 -0.034888 5 Li s 83 -0.033491 5 Li dxx + 88 -0.033278 5 Li dzz 86 -0.032542 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.768382D+00 + Vector 3 Occ=1.000000D+00 E=-1.770382D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587202 6 Li s 90 0.435548 6 Li s + 89 0.587228 6 Li s 90 0.435448 6 Li s + 94 0.086897 6 Li s 112 -0.039896 6 Li dxx + 117 -0.039795 6 Li dzz 115 -0.035816 6 Li dyy + 14 -0.027671 1 Li s 98 0.026445 6 Li s + 102 -0.025991 6 Li s 73 0.025331 5 Li s - Vector 4 Occ=1.000000D+00 E=-1.753235D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.754437D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587217 1 Li s 2 0.433718 1 Li s + 1 0.587209 1 Li s 2 0.433650 1 Li s + 6 0.097160 1 Li s 14 -0.051006 1 Li s + 10 0.045977 1 Li s 24 -0.046090 1 Li dxx + 29 -0.046134 1 Li dzz 27 -0.042165 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.626599D-01 - MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 9.2D-01 + Vector 5 Occ=1.000000D+00 E=-3.618952D-01 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.245942 3 H s 148 0.244584 8 H s - 42 0.192184 3 H s 149 0.188399 8 H s - 40 0.183526 3 H s 147 0.183279 8 H s + 41 0.246714 3 H s 148 0.245157 8 H s + 42 0.195079 3 H s 149 0.191994 8 H s + 40 0.181358 3 H s 147 0.181080 8 H s + 14 -0.138713 1 Li s 73 0.067993 5 Li s + 131 0.067981 7 Li s 10 -0.054909 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.866831D-01 - MO Center= 1.1D-01, -1.3D+00, 9.1D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.855352D-01 + MO Center= 1.2D-01, -1.3D+00, 9.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.287590 2 H s 52 0.289021 4 H s - 94 0.193861 6 Li s 6 0.185553 1 Li s - 51 0.168128 4 H s 31 0.167175 2 H s + 32 0.279588 2 H s 52 0.280769 4 H s + 94 0.204459 6 Li s 6 0.187516 1 Li s + 31 0.166898 2 H s 51 0.167653 4 H s + 65 0.129085 5 Li s 123 0.128061 7 Li s + 98 0.118586 6 Li s 30 0.114512 2 H s - Vector 7 Occ=1.000000D+00 E=-2.578748D-01 - MO Center= 1.1D-01, -1.3D+00, 1.1D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.591592D-01 + MO Center= 1.1D-01, -1.3D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.317956 2 H s 52 -0.316231 4 H s - 31 0.189184 2 H s 51 -0.188437 4 H s - 65 -0.162785 5 Li s 123 0.162845 7 Li s + 32 0.306544 2 H s 52 -0.305155 4 H s + 31 0.189018 2 H s 51 -0.188394 4 H s + 65 -0.163396 5 Li s 123 0.163264 7 Li s + 30 0.125006 2 H s 50 -0.124572 4 H s + 61 0.059338 5 Li s 119 -0.059133 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.596064D-01 - MO Center= -9.2D-01, 2.8D-01, -1.0D+00, r^2= 1.8D+01 + Vector 8 Occ=0.000000D+00 E=-1.599175D-01 + MO Center= -9.1D-01, 3.6D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.443077 5 Li s 123 0.435238 7 Li s - 69 0.403277 5 Li s 127 0.394537 7 Li s - 14 0.243732 1 Li s 102 -0.228240 6 Li s - 98 -0.191325 6 Li s 68 -0.174307 5 Li pz - 124 -0.170762 7 Li px + 65 0.446345 5 Li s 123 0.435353 7 Li s + 69 0.396334 5 Li s 127 0.385219 7 Li s + 14 0.258251 1 Li s 102 -0.228025 6 Li s + 98 -0.195578 6 Li s 68 -0.174556 5 Li pz + 124 -0.169787 7 Li px 61 -0.117104 5 Li s - Vector 9 Occ=0.000000D+00 E=-1.558382D-01 - MO Center= -8.8D-01, 3.9D-01, -7.7D-01, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.561718D-01 + MO Center= -9.1D-01, 4.8D-01, -7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -0.441074 7 Li s 73 0.437488 5 Li s - 131 -0.437991 7 Li s 65 0.432778 5 Li s - 127 -0.409562 7 Li s 69 0.403417 5 Li s - 124 0.192053 7 Li px 68 -0.189148 5 Li pz - 33 0.186609 2 H s 53 -0.184794 4 H s + 123 -0.444047 7 Li s 65 0.432824 5 Li s + 73 0.422553 5 Li s 131 -0.423453 7 Li s + 127 -0.407533 7 Li s 69 0.398308 5 Li s + 124 0.191616 7 Li px 68 -0.187473 5 Li pz + 33 0.176415 2 H s 53 -0.173680 4 H s - Vector 10 Occ=0.000000D+00 E=-1.439190D-01 - MO Center= 1.8D+00, -1.3D+00, 1.7D+00, r^2= 9.3D+00 + Vector 10 Occ=0.000000D+00 E=-1.431721D-01 + MO Center= 1.7D+00, -1.3D+00, 1.7D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.696191 6 Li s 102 0.410670 6 Li s - 94 0.291064 6 Li s 6 -0.193178 1 Li s - 53 -0.176586 4 H s 33 -0.175326 2 H s + 98 0.667185 6 Li s 102 0.427927 6 Li s + 94 0.291941 6 Li s 6 -0.208968 1 Li s + 53 -0.166818 4 H s 33 -0.165501 2 H s + 99 0.147948 6 Li px 101 0.144150 6 Li pz + 95 0.132512 6 Li px 97 0.129206 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.296503D-01 - MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.291645D-01 + MO Center= -7.4D-01, -2.3D+00, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.077963 1 Li s 10 0.572244 1 Li s - 33 -0.343377 2 H s 53 -0.344933 4 H s - 98 0.334929 6 Li s 73 -0.332178 5 Li s - 131 -0.329956 7 Li s 102 -0.323188 6 Li s - 6 0.231059 1 Li s 12 -0.167924 1 Li py + 14 1.052711 1 Li s 10 0.527894 1 Li s + 98 0.369157 6 Li s 53 -0.358445 4 H s + 33 -0.356386 2 H s 73 -0.328079 5 Li s + 131 -0.328204 7 Li s 102 -0.299426 6 Li s + 6 0.228189 1 Li s 12 -0.185417 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.137819D-01 - MO Center= -3.7D-01, -7.1D-01, -3.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.137119D-01 + MO Center= -3.7D-01, -6.9D-01, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.903768 1 Li s 102 -0.365828 6 Li s - 70 0.256034 5 Li px 130 0.253775 7 Li pz - 73 -0.233187 5 Li s 100 -0.229794 6 Li py - 131 -0.227825 7 Li s 71 -0.186009 5 Li py - 129 -0.184415 7 Li py 99 -0.166725 6 Li px + 14 1.009802 1 Li s 102 -0.422489 6 Li s + 70 0.257966 5 Li px 130 0.255723 7 Li pz + 73 -0.251434 5 Li s 131 -0.245790 7 Li s + 100 -0.231472 6 Li py 71 -0.195025 5 Li py + 129 -0.193525 7 Li py 6 -0.164693 1 Li s - Vector 13 Occ=0.000000D+00 E=-1.073532D-01 - MO Center= -1.3D-01, -3.3D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.075502D-01 + MO Center= -1.5D-01, -2.6D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.334895 5 Li s 131 -1.337442 7 Li s - 33 0.549048 2 H s 53 -0.550730 4 H s - 17 0.441893 1 Li pz 15 -0.433545 1 Li px - 72 0.320916 5 Li pz 128 -0.320753 7 Li px - 101 -0.298757 6 Li pz 99 0.292347 6 Li px + 73 1.384854 5 Li s 131 -1.388245 7 Li s + 33 0.512488 2 H s 53 -0.513572 4 H s + 17 0.454955 1 Li pz 15 -0.446364 1 Li px + 72 0.327705 5 Li pz 128 -0.327392 7 Li px + 101 -0.286846 6 Li pz 99 0.280822 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.885974D-02 - MO Center= -7.2D-02, -1.2D+00, -1.5D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.874630D-02 + MO Center= 7.4D-01, -2.7D-01, 5.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -0.453175 5 Li py 129 0.445147 7 Li py - 53 -0.434146 4 H s 33 0.426574 2 H s - 131 -0.346402 7 Li s 73 0.342329 5 Li s - 99 0.336371 6 Li px 101 -0.337870 6 Li pz - 70 0.249271 5 Li px 130 -0.243269 7 Li pz + 102 2.192289 6 Li s 14 -1.553690 1 Li s + 43 -0.946395 3 H s 150 0.855927 8 H s + 100 0.705591 6 Li py 103 -0.349522 6 Li px + 105 -0.348741 6 Li pz 104 0.337109 6 Li py + 15 -0.274810 1 Li px 10 0.263194 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.825513D-02 - MO Center= 6.0D-01, -3.4D-01, 6.8D-01, r^2= 2.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.833453D-02 + MO Center= -2.1D-01, -1.1D+00, -1.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.102441 6 Li s 14 -1.453012 1 Li s - 43 -0.917185 3 H s 150 0.824067 8 H s - 100 0.709020 6 Li py 103 -0.345590 6 Li px - 104 0.337165 6 Li py 105 -0.333553 6 Li pz - 10 0.275441 1 Li s 15 -0.255747 1 Li px + 33 0.464978 2 H s 129 0.462015 7 Li py + 53 -0.443725 4 H s 71 -0.442728 5 Li py + 73 0.431063 5 Li s 131 -0.402124 7 Li s + 101 -0.341875 6 Li pz 99 0.339343 6 Li px + 130 -0.272602 7 Li pz 70 0.258399 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.802574D-02 - MO Center= -2.2D-01, -1.8D-01, -2.1D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.815377D-02 + MO Center= -2.3D-01, -8.8D-02, -2.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.633364 6 Li s 14 1.486189 1 Li s - 12 0.526023 1 Li py 33 0.408484 2 H s - 53 0.405303 4 H s 103 0.392204 6 Li px - 105 0.385556 6 Li pz 72 -0.376018 5 Li pz - 128 -0.375392 7 Li px 129 -0.346549 7 Li py + 102 1.677722 6 Li s 14 -1.453737 1 Li s + 12 -0.544090 1 Li py 103 -0.398762 6 Li px + 105 -0.392042 6 Li pz 72 0.373621 5 Li pz + 128 0.373747 7 Li px 129 0.359794 7 Li py + 71 0.357054 5 Li py 98 -0.348806 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.396021D-02 - MO Center= 4.9D-01, -1.0D+00, 4.7D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.391607D-02 + MO Center= 5.3D-01, -1.0D+00, 4.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.077879 2 H s 53 -1.082120 4 H s - 73 1.056602 5 Li s 131 -1.024366 7 Li s - 101 -0.845117 6 Li pz 99 0.833083 6 Li px - 130 0.476972 7 Li pz 70 -0.474382 5 Li px - 134 0.390369 7 Li pz 74 -0.385345 5 Li px + 73 1.252371 5 Li s 131 -1.145775 7 Li s + 53 -1.069623 4 H s 33 1.057300 2 H s + 99 0.851417 6 Li px 101 -0.851275 6 Li pz + 130 0.478526 7 Li pz 70 -0.468556 5 Li px + 134 0.410197 7 Li pz 76 0.401573 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.346419D-02 - MO Center= 4.6D-01, -5.0D-01, 4.5D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.373490D-02 + MO Center= 4.2D-01, -2.1D-01, 4.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.271576 6 Li s 73 -1.589194 5 Li s - 131 -1.588455 7 Li s 150 1.388860 8 H s - 43 -1.128485 3 H s 10 1.054608 1 Li s - 69 -0.995729 5 Li s 127 -0.991141 7 Li s - 104 0.741946 6 Li py 128 -0.709083 7 Li px + 102 3.637812 6 Li s 150 1.497304 8 H s + 131 -1.394167 7 Li s 73 -1.333293 5 Li s + 14 -1.295642 1 Li s 43 -1.204801 3 H s + 10 0.994900 1 Li s 69 -0.996311 5 Li s + 127 -0.986739 7 Li s 98 0.731040 6 Li s - Vector 19 Occ=0.000000D+00 E=-7.085027D-02 - MO Center= 5.0D-01, 2.0D+00, 4.9D-01, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-7.123003D-02 + MO Center= 3.5D-01, 2.1D+00, 3.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.536505 1 Li s 73 -4.199132 5 Li s - 131 -4.153894 7 Li s 102 -3.265939 6 Li s - 16 0.986380 1 Li py 10 0.949910 1 Li s - 134 0.828054 7 Li pz 74 0.822575 5 Li px - 98 0.772303 6 Li s 15 0.699718 1 Li px + 14 10.549956 1 Li s 73 -4.371430 5 Li s + 131 -4.332069 7 Li s 102 -2.897751 6 Li s + 16 0.965511 1 Li py 10 0.953414 1 Li s + 98 0.902518 6 Li s 134 0.828037 7 Li pz + 74 0.819144 5 Li px 76 -0.748038 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.561543D-02 - MO Center= 2.8D-01, -3.0D-02, 2.4D-01, r^2= 3.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.574014D-02 + MO Center= 3.7D-01, -3.3D-01, 3.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.250191 6 Li s 73 -4.416396 5 Li s - 131 -4.384486 7 Li s 43 -1.798958 3 H s - 150 1.459093 8 H s 103 -1.295989 6 Li px - 105 -1.299474 6 Li pz 98 1.175773 6 Li s - 76 -0.943031 5 Li pz 132 -0.920501 7 Li px + 102 9.615816 6 Li s 73 -4.019980 5 Li s + 131 -3.996329 7 Li s 43 -1.763940 3 H s + 150 1.428970 8 H s 103 -1.372607 6 Li px + 105 -1.373847 6 Li pz 14 -1.282190 1 Li s + 98 0.974402 6 Li s 76 -0.855288 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.266951D-02 - MO Center= -8.5D-01, -3.0D+00, -8.6D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.234214D-02 + MO Center= -8.9D-01, -3.0D+00, -9.0D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.641370 6 Li s 14 -1.989424 1 Li s - 10 1.499743 1 Li s 15 -0.995095 1 Li px - 33 0.986866 2 H s 53 0.987777 4 H s - 17 -0.943434 1 Li pz 73 -0.847820 5 Li s - 98 -0.795913 6 Li s 131 -0.781532 7 Li s + 14 2.524953 1 Li s 102 -2.419083 6 Li s + 10 -1.720628 1 Li s 15 1.025595 1 Li px + 17 0.988089 1 Li pz 33 -0.938343 2 H s + 53 -0.938632 4 H s 98 0.798929 6 Li s + 130 -0.536515 7 Li pz 70 -0.527932 5 Li px - Vector 22 Occ=0.000000D+00 E=-6.106963D-02 - MO Center= 4.5D-01, 3.0D-01, 5.0D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.116799D-02 + MO Center= 4.3D-01, 2.6D-01, 4.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.914750 7 Li s 73 2.730269 5 Li s - 103 -1.336035 6 Li px 105 1.334848 6 Li pz - 132 -1.222666 7 Li px 76 1.186857 5 Li pz - 101 0.991666 6 Li pz 99 -0.973165 6 Li px - 17 -0.930722 1 Li pz 15 0.895342 1 Li px + 131 -3.163653 7 Li s 73 2.990690 5 Li s + 103 -1.328325 6 Li px 105 1.320279 6 Li pz + 132 -1.249679 7 Li px 76 1.214947 5 Li pz + 101 0.993669 6 Li pz 99 -0.978414 6 Li px + 17 -0.831968 1 Li pz 15 0.797291 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.324887D-02 - MO Center= 6.6D-01, -1.1D-01, 6.4D-01, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.287977D-02 + MO Center= -8.5D-01, 3.5D-01, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.965333 1 Li s 102 -4.881266 6 Li s - 73 -4.169704 5 Li s 131 -4.130634 7 Li s - 10 2.777774 1 Li s 103 1.430340 6 Li px - 105 1.395445 6 Li pz 16 1.262019 1 Li py - 134 1.246868 7 Li pz 74 1.232923 5 Li px + 14 6.996685 1 Li s 73 -3.964472 5 Li s + 131 -3.964709 7 Li s 102 1.662829 6 Li s + 10 1.487061 1 Li s 16 1.312848 1 Li py + 134 1.244460 7 Li pz 74 1.232327 5 Li px + 98 1.202317 6 Li s 76 -1.029888 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.264631D-02 - MO Center= 8.2D-01, -4.8D-01, 6.8D-01, r^2= 4.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.261171D-02 + MO Center= 2.4D+00, -7.6D-01, 2.3D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.012706 6 Li s 14 -9.405431 1 Li s - 98 3.082499 6 Li s 103 -2.466475 6 Li px - 105 -2.427205 6 Li pz 15 -2.071278 1 Li px - 10 -2.058858 1 Li s 17 -2.033615 1 Li pz - 43 -1.615432 3 H s 150 1.538386 8 H s + 14 15.823040 1 Li s 102 -11.811756 6 Li s + 10 3.481439 1 Li s 98 -3.014032 6 Li s + 103 2.633730 6 Li px 105 2.580317 6 Li pz + 15 2.171088 1 Li px 17 2.143512 1 Li pz + 73 -1.865575 5 Li s 131 -1.820812 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.152060D-02 - MO Center= -1.6D+00, 9.8D-01, -1.5D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.144680D-02 + MO Center= -1.7D+00, 1.1D+00, -1.5D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.993912 7 Li px 76 0.985070 5 Li pz - 72 0.753203 5 Li pz 128 -0.754565 7 Li px - 17 -0.708094 1 Li pz 15 0.623744 1 Li px - 103 -0.619390 6 Li px 69 0.602652 5 Li s - 127 -0.596350 7 Li s 53 -0.583462 4 H s + 132 -0.820215 7 Li px 76 0.792689 5 Li pz + 128 -0.758364 7 Li px 17 -0.751445 1 Li pz + 72 0.747419 5 Li pz 15 0.688322 1 Li px + 127 -0.659033 7 Li s 69 0.647953 5 Li s + 53 -0.621352 4 H s 33 0.605930 2 H s - Vector 26 Occ=0.000000D+00 E=-4.742870D-02 - MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 5.4D+01 + Vector 26 Occ=0.000000D+00 E=-4.727140D-02 + MO Center= -1.6D+00, -1.7D+00, -1.6D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.266760 1 Li s 102 -7.708724 6 Li s - 10 2.422983 1 Li s 15 2.044727 1 Li px - 17 2.040776 1 Li pz 131 -1.763687 7 Li s - 73 -1.714320 5 Li s 16 1.262856 1 Li py - 11 0.966585 1 Li px 13 0.957883 1 Li pz + 14 7.556821 1 Li s 102 -7.358739 6 Li s + 10 2.429954 1 Li s 15 1.751900 1 Li px + 17 1.715768 1 Li pz 11 0.940563 1 Li px + 13 0.925622 1 Li pz 33 -0.839237 2 H s + 53 -0.840103 4 H s 16 0.709926 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.646312D-02 - MO Center= -1.2D+00, -2.3D+00, -1.2D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.636314D-02 + MO Center= -1.2D+00, -2.2D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.339461 5 Li s 131 -4.332090 7 Li s - 17 2.818510 1 Li pz 15 -2.793567 1 Li px - 105 -0.728956 6 Li pz 103 0.700284 6 Li px - 76 0.486689 5 Li pz 132 -0.481594 7 Li px - 134 0.449255 7 Li pz 74 -0.444668 5 Li px + 73 4.818510 5 Li s 131 -4.833119 7 Li s + 17 2.973247 1 Li pz 15 -2.922842 1 Li px + 105 -0.668981 6 Li pz 103 0.655012 6 Li px + 76 0.547711 5 Li pz 132 -0.543340 7 Li px + 134 0.484574 7 Li pz 74 -0.467911 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.206712D-02 - MO Center= 5.4D-01, -1.6D+00, 5.1D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.089341D-02 + MO Center= 4.6D-01, -1.5D+00, 4.4D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.415106 1 Li px 17 -1.408366 1 Li pz - 131 -1.295460 7 Li s 103 -1.130677 6 Li px - 105 1.088182 6 Li pz 132 -1.092343 7 Li px - 133 -1.057365 7 Li py 75 1.021293 5 Li py - 76 1.022427 5 Li pz 73 0.829449 5 Li s + 15 1.670218 1 Li px 17 -1.673459 1 Li pz + 133 -1.178844 7 Li py 75 1.127279 5 Li py + 103 -1.031317 6 Li px 132 -1.028702 7 Li px + 105 0.979186 6 Li pz 76 0.964448 5 Li pz + 134 0.586954 7 Li pz 127 0.539238 7 Li s - Vector 29 Occ=0.000000D+00 E=-4.118589D-02 - MO Center= 9.6D-02, -1.3D+00, 8.8D-02, r^2= 6.6D+01 + Vector 29 Occ=0.000000D+00 E=-4.028948D-02 + MO Center= 3.3D-01, -1.2D+00, 2.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.121458 1 Li s 131 -7.689356 7 Li s - 73 -7.631354 5 Li s 16 3.574249 1 Li py - 102 2.810100 6 Li s 104 1.914557 6 Li py - 10 -1.503717 1 Li s 76 -1.282618 5 Li pz - 132 -1.219346 7 Li px 150 -0.921472 8 H s + 14 9.459222 1 Li s 131 -5.977278 7 Li s + 73 -5.793052 5 Li s 16 2.973243 1 Li py + 102 2.847042 6 Li s 104 1.894036 6 Li py + 10 -1.750368 1 Li s 75 -1.003234 5 Li py + 133 -0.915049 7 Li py 76 -0.883391 5 Li pz - Vector 30 Occ=0.000000D+00 E=-3.931521D-02 - MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.827577D-02 + MO Center= -1.9D+00, -1.7D+00, -1.8D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.630943 1 Li s 131 -9.626023 7 Li s - 73 -9.576762 5 Li s 102 7.053334 6 Li s - 16 3.640868 1 Li py 76 -2.268029 5 Li pz - 132 -2.259068 7 Li px 17 1.444663 1 Li pz - 15 1.418426 1 Li px 103 -1.141636 6 Li px + 14 15.363633 1 Li s 131 -10.743783 7 Li s + 73 -10.661093 5 Li s 102 6.636666 6 Li s + 16 4.181850 1 Li py 76 -2.398543 5 Li pz + 132 -2.390260 7 Li px 17 1.722772 1 Li pz + 15 1.686062 1 Li px 103 -1.132749 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.293392D-02 - MO Center= -8.1D-02, -2.0D+00, -1.1D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.315646D-02 + MO Center= -1.1D-01, -1.9D+00, -1.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.699365 5 Li s 131 -33.081888 7 Li s - 17 11.835002 1 Li pz 15 -11.762551 1 Li px - 75 -4.909870 5 Li py 133 4.813948 7 Li py - 74 -4.626479 5 Li px 134 4.609976 7 Li pz - 76 3.674534 5 Li pz 69 3.549175 5 Li s + 73 30.822566 5 Li s 131 -30.728010 7 Li s + 17 10.844928 1 Li pz 15 -10.717058 1 Li px + 75 -4.486548 5 Li py 133 4.457086 7 Li py + 134 4.303610 7 Li pz 74 -4.254508 5 Li px + 69 3.875441 5 Li s 127 -3.865434 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.204746D-02 - MO Center= 6.5D-01, -1.2D+00, 7.1D-01, r^2= 8.2D+01 + Vector 32 Occ=0.000000D+00 E=-3.113524D-02 + MO Center= 7.3D-01, -1.2D+00, 7.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.795726 1 Li s 131 -23.051437 7 Li s - 73 -22.192422 5 Li s 102 6.203932 6 Li s - 132 -4.751451 7 Li px 76 -4.689026 5 Li pz - 134 3.258811 7 Li pz 17 3.135409 1 Li pz - 74 3.045541 5 Li px 104 3.047645 6 Li py + 14 40.471224 1 Li s 73 -23.307126 5 Li s + 131 -23.389434 7 Li s 102 7.062260 6 Li s + 76 -4.699365 5 Li pz 132 -4.667943 7 Li px + 134 3.388006 7 Li pz 74 3.282254 5 Li px + 16 3.081059 1 Li py 104 3.034988 6 Li py - Vector 33 Occ=0.000000D+00 E=-2.870687D-02 - MO Center= -1.2D+00, -7.1D-01, -1.2D+00, r^2= 8.0D+01 + Vector 33 Occ=0.000000D+00 E=-2.818553D-02 + MO Center= -1.2D+00, -6.8D-01, -1.2D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.760431 1 Li s 73 -11.388527 5 Li s - 131 -11.252291 7 Li s 16 4.592814 1 Li py - 74 3.762762 5 Li px 134 3.721581 7 Li pz - 102 -3.398078 6 Li s 104 -1.776174 6 Li py - 98 1.342936 6 Li s 75 1.327795 5 Li py + 14 25.747529 1 Li s 73 -9.996234 5 Li s + 131 -9.962634 7 Li s 102 -5.089372 6 Li s + 16 4.545478 1 Li py 74 3.556220 5 Li px + 134 3.526230 7 Li pz 104 -2.043394 6 Li py + 98 1.405884 6 Li s 75 1.161947 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.683314D-02 - MO Center= 3.0D-01, -5.6D-01, 3.3D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.585084D-02 + MO Center= 3.6D-01, -6.4D-01, 3.9D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.065076 6 Li pz 131 3.975448 7 Li s - 73 -3.934886 5 Li s 103 -3.944612 6 Li px - 15 3.717347 1 Li px 17 -3.725667 1 Li pz - 74 3.580205 5 Li px 134 -3.588591 7 Li pz - 101 -1.046095 6 Li pz 127 1.043847 7 Li s + 105 -4.165126 6 Li pz 103 4.065467 6 Li px + 74 -3.290758 5 Li px 134 3.297632 7 Li pz + 17 3.153034 1 Li pz 15 -3.137179 1 Li px + 131 -2.202179 7 Li s 73 2.186283 5 Li s + 132 1.078081 7 Li px 76 -1.013716 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.415907D-02 - MO Center= 1.8D+00, -1.5D+00, 1.8D+00, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.307323D-02 + MO Center= 1.6D+00, -1.5D+00, 1.5D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.214403 1 Li s 102 -45.608206 6 Li s - 103 8.628265 6 Li px 105 8.441561 6 Li pz - 15 7.423597 1 Li px 17 7.346457 1 Li pz - 10 -2.866119 1 Li s 98 2.668360 6 Li s - 150 1.626998 8 H s 43 -1.432006 3 H s + 14 51.213941 1 Li s 102 -48.660771 6 Li s + 103 9.050631 6 Li px 105 8.833765 6 Li pz + 15 8.062246 1 Li px 17 7.929330 1 Li pz + 10 -2.339690 1 Li s 98 2.089145 6 Li s + 150 1.604878 8 H s 16 1.548749 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.294194D-02 - MO Center= -1.5D+00, 7.0D-01, -1.5D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.209849D-02 + MO Center= -1.5D+00, 7.8D-01, -1.4D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.106746 5 Li s 131 -17.865697 7 Li s - 76 5.209507 5 Li pz 132 -5.124236 7 Li px - 105 2.795833 6 Li pz 103 -2.641172 6 Li px - 33 -2.524518 2 H s 53 2.492773 4 H s - 134 2.275043 7 Li pz 74 -2.189619 5 Li px + 73 18.728534 5 Li s 131 -18.575815 7 Li s + 76 5.250811 5 Li pz 132 -5.180584 7 Li px + 105 2.794871 6 Li pz 103 -2.517961 6 Li px + 33 -2.502908 2 H s 17 2.457353 1 Li pz + 53 2.442689 4 H s 134 2.403380 7 Li pz - Vector 37 Occ=0.000000D+00 E=-2.083341D-02 - MO Center= -8.7D-01, -4.9D-01, -9.3D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.979722D-02 + MO Center= -5.7D-01, -3.2D-01, -5.9D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.162462 1 Li s 102 -10.676331 6 Li s - 10 6.943970 1 Li s 131 -5.144976 7 Li s - 73 -4.986165 5 Li s 69 -4.539471 5 Li s - 127 -4.496741 7 Li s 15 3.781952 1 Li px - 17 3.741922 1 Li pz 12 2.779714 1 Li py + 14 16.570430 1 Li s 102 -8.383263 6 Li s + 10 7.675846 1 Li s 69 -4.505746 5 Li s + 127 -4.472047 7 Li s 131 -4.047185 7 Li s + 73 -3.960845 5 Li s 15 2.992122 1 Li px + 17 2.998182 1 Li pz 12 2.945284 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.785584D-02 - MO Center= -3.7D-01, 7.6D-01, -3.8D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-1.771354D-02 + MO Center= -1.1D+00, -4.2D-01, -1.2D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.222404 7 Li s 73 21.042669 5 Li s - 17 9.721852 1 Li pz 15 -9.485410 1 Li px - 69 -5.119004 5 Li s 127 5.119834 7 Li s - 134 3.933726 7 Li pz 74 -3.835555 5 Li px - 75 -3.828432 5 Li py 133 3.803363 7 Li py + 14 28.664117 1 Li s 131 -10.968168 7 Li s + 73 -9.394369 5 Li s 102 -7.675494 6 Li s + 98 -4.905375 6 Li s 53 4.248698 4 H s + 33 4.169302 2 H s 17 4.112242 1 Li pz + 15 3.566404 1 Li px 16 3.307369 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.719340D-02 - MO Center= -9.6D-01, -5.7D-01, -9.6D-01, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.737571D-02 + MO Center= -4.0D-01, 9.5D-01, -3.1D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.370719 1 Li s 73 -12.223945 5 Li s - 131 -12.000309 7 Li s 98 -5.010956 6 Li s - 102 -4.604275 6 Li s 33 4.414002 2 H s - 53 4.389832 4 H s 16 3.979429 1 Li py - 10 -3.496429 1 Li s 15 3.502677 1 Li px + 73 23.823204 5 Li s 131 -23.296336 7 Li s + 15 -10.457359 1 Li px 17 10.415701 1 Li pz + 127 4.811885 7 Li s 69 -4.720117 5 Li s + 75 -4.234141 5 Li py 74 -4.210814 5 Li px + 133 4.208034 7 Li py 134 4.186140 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.403355D-02 - MO Center= 5.1D-01, -2.9D-01, 5.0D-01, r^2= 5.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.394258D-02 + MO Center= 5.8D-01, -4.6D-01, 5.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.156083 1 Li s 102 -29.114982 6 Li s - 73 -9.299666 5 Li s 131 -9.157440 7 Li s - 10 8.286616 1 Li s 98 -7.041252 6 Li s - 16 5.187030 1 Li py 103 4.485010 6 Li px - 105 4.429904 6 Li pz 15 3.693236 1 Li px + 14 48.137873 1 Li s 102 -28.003972 6 Li s + 73 -10.333885 5 Li s 131 -10.192593 7 Li s + 10 7.886047 1 Li s 98 -7.552813 6 Li s + 16 5.525049 1 Li py 103 4.149097 6 Li px + 105 4.096191 6 Li pz 15 3.556892 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.242709D-02 - MO Center= -8.9D-01, 6.7D-01, -8.9D-01, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.199302D-02 + MO Center= -9.7D-01, 6.0D-01, -9.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.735625 6 Li s 73 -13.844456 5 Li s - 131 -13.769905 7 Li s 14 4.087951 1 Li s - 103 -3.519596 6 Li px 105 -3.482924 6 Li pz - 98 3.357862 6 Li s 43 3.037832 3 H s - 16 2.989668 1 Li py 76 -2.772630 5 Li pz + 102 23.418626 6 Li s 73 -14.773210 5 Li s + 131 -14.691992 7 Li s 14 5.287250 1 Li s + 103 -3.725344 6 Li px 105 -3.677638 6 Li pz + 16 3.391751 1 Li py 98 3.128365 6 Li s + 10 -3.073447 1 Li s 76 -2.960198 5 Li pz - Vector 42 Occ=0.000000D+00 E= 1.223969D-03 - MO Center= -3.0D-01, -1.0D+00, -3.2D-01, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.404840D-03 + MO Center= -3.4D-01, -8.3D-01, -3.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.082015 1 Li s 73 -10.846254 5 Li s - 131 -10.650879 7 Li s 10 6.906264 1 Li s - 69 -5.245614 5 Li s 127 -5.245511 7 Li s - 102 4.579716 6 Li s 98 -4.473927 6 Li s - 16 3.629549 1 Li py 12 2.231799 1 Li py + 14 18.757133 1 Li s 73 -10.353804 5 Li s + 131 -10.052934 7 Li s 10 7.742783 1 Li s + 69 -5.162078 5 Li s 127 -5.169975 7 Li s + 98 -3.967355 6 Li s 16 3.623912 1 Li py + 102 3.546748 6 Li s 12 2.290946 1 Li py - Vector 43 Occ=0.000000D+00 E= 3.438135D-03 - MO Center= -4.9D-01, -2.2D+00, -6.2D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 3.712946D-03 + MO Center= -5.0D-01, -2.2D+00, -6.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.387279 7 Li s 73 16.162602 5 Li s - 17 7.491183 1 Li pz 15 -7.260442 1 Li px - 53 2.228881 4 H s 134 2.139052 7 Li pz - 33 -2.101094 2 H s 74 -2.059455 5 Li px - 75 -2.044900 5 Li py 133 2.042302 7 Li py + 131 -16.702818 7 Li s 73 16.221145 5 Li s + 17 7.558126 1 Li pz 15 -7.325330 1 Li px + 53 2.148344 4 H s 134 2.151050 7 Li pz + 133 2.081732 7 Li py 75 -2.069666 5 Li py + 33 -2.034576 2 H s 74 -2.029438 5 Li px - Vector 44 Occ=0.000000D+00 E= 4.103836D-03 - MO Center= -4.6D-01, 9.9D-01, -3.3D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 4.862185D-03 + MO Center= -5.2D-01, 9.0D-01, -4.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.483138 1 Li s 102 -4.218379 6 Li s - 10 3.199124 1 Li s 69 -3.164958 5 Li s - 127 -3.146987 7 Li s 98 -2.986655 6 Li s - 15 1.566737 1 Li px 33 1.166388 2 H s - 99 1.140267 6 Li px 131 1.125589 7 Li s + 14 11.922623 1 Li s 102 -5.022875 6 Li s + 10 4.092627 1 Li s 69 -3.834085 5 Li s + 127 -3.810909 7 Li s 98 -3.538139 6 Li s + 73 -2.746134 5 Li s 131 -2.293273 7 Li s + 15 2.080570 1 Li px 17 1.795423 1 Li pz - Vector 45 Occ=0.000000D+00 E= 7.167897D-03 - MO Center= -7.2D-01, -1.3D+00, -7.2D-01, r^2= 4.1D+01 + Vector 45 Occ=0.000000D+00 E= 6.942880D-03 + MO Center= -7.4D-01, -1.3D+00, -7.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.392492 7 Li s 73 13.323372 5 Li s - 33 -4.433534 2 H s 53 4.405803 4 H s - 17 4.177755 1 Li pz 15 -4.000703 1 Li px - 133 2.371783 7 Li py 75 -2.356828 5 Li py - 134 1.484815 7 Li pz 74 -1.432465 5 Li px + 73 12.720086 5 Li s 131 -12.735410 7 Li s + 33 -4.285047 2 H s 53 4.260083 4 H s + 17 3.859072 1 Li pz 15 -3.727070 1 Li px + 75 -2.239358 5 Li py 133 2.240480 7 Li py + 134 1.378342 7 Li pz 105 1.353003 6 Li pz - Vector 46 Occ=0.000000D+00 E= 9.231694D-03 - MO Center= -2.3D-01, -2.9D-01, -2.0D-01, r^2= 4.7D+01 + Vector 46 Occ=0.000000D+00 E= 9.720548D-03 + MO Center= -9.6D-02, -2.9D-01, -9.3D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.981255 1 Li s 73 -13.450508 5 Li s - 131 -12.827104 7 Li s 102 -4.674734 6 Li s - 15 3.132836 1 Li px 76 -3.024448 5 Li pz - 132 -2.929924 7 Li px 17 2.899377 1 Li pz - 10 -2.203118 1 Li s 74 2.059675 5 Li px + 14 33.257843 1 Li s 73 -15.079571 5 Li s + 131 -14.583708 7 Li s 102 -3.545293 6 Li s + 76 -3.350441 5 Li pz 132 -3.258409 7 Li px + 15 3.106144 1 Li px 17 2.926600 1 Li pz + 10 -2.259269 1 Li s 16 2.227952 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.378465D-02 - MO Center= -5.3D-01, -2.3D-01, -5.1D-01, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 1.368250D-02 + MO Center= -5.1D-01, -1.8D-01, -5.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.507254 7 Li s 73 12.198542 5 Li s - 53 3.545845 4 H s 33 -3.504350 2 H s - 17 2.387982 1 Li pz 132 -2.374039 7 Li px - 15 -2.336876 1 Li px 76 2.326139 5 Li pz - 127 2.335680 7 Li s 69 -2.313023 5 Li s + 131 -10.331369 7 Li s 73 9.909485 5 Li s + 53 3.012072 4 H s 33 -2.969472 2 H s + 132 -2.151746 7 Li px 76 2.080636 5 Li pz + 127 2.066315 7 Li s 69 -2.033552 5 Li s + 134 1.929542 7 Li pz 74 -1.853716 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.774594D-02 - MO Center= 5.6D-01, -1.4D+00, 5.6D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.870713D-02 + MO Center= 4.6D-01, -1.3D+00, 4.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.954232 6 Li s 131 -12.227686 7 Li s - 73 -12.026596 5 Li s 98 -8.718285 6 Li s - 14 3.334054 1 Li s 103 -3.319718 6 Li px - 105 -3.252242 6 Li pz 132 -3.025660 7 Li px - 76 -3.009665 5 Li pz 33 2.647883 2 H s + 102 20.689680 6 Li s 131 -10.964171 7 Li s + 73 -10.717153 5 Li s 98 -8.818097 6 Li s + 103 -3.144010 6 Li px 105 -3.075453 6 Li pz + 132 -2.758215 7 Li px 76 -2.734316 5 Li pz + 33 2.649723 2 H s 53 2.615676 4 H s - Vector 49 Occ=0.000000D+00 E= 2.307565D-02 - MO Center= -9.6D-01, -1.1D+00, -9.6D-01, r^2= 4.0D+01 + Vector 49 Occ=0.000000D+00 E= 2.317457D-02 + MO Center= -9.2D-01, -1.1D+00, -9.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.836961 6 Li s 14 -10.372508 1 Li s - 98 -5.515503 6 Li s 73 -4.099524 5 Li s - 131 -3.858493 7 Li s 10 3.830689 1 Li s - 17 -3.402382 1 Li pz 15 -3.355705 1 Li px - 103 -3.225732 6 Li px 105 -3.177192 6 Li pz + 102 18.099972 6 Li s 14 -10.060247 1 Li s + 98 -5.891248 6 Li s 73 -4.454546 5 Li s + 10 4.160376 1 Li s 131 -4.065038 7 Li s + 17 -3.460988 1 Li pz 15 -3.367891 1 Li px + 103 -3.231047 6 Li px 105 -3.187592 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.721437D-02 - MO Center= -7.1D-01, -5.4D-01, -6.5D-01, r^2= 4.1D+01 + Vector 50 Occ=0.000000D+00 E= 2.647746D-02 + MO Center= -7.5D-01, -4.0D-01, -6.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.677334 5 Li s 131 -28.710654 7 Li s - 17 9.151660 1 Li pz 15 -9.050100 1 Li px - 134 4.385451 7 Li pz 74 -4.301485 5 Li px - 33 3.833161 2 H s 53 -3.831615 4 H s - 75 -3.669294 5 Li py 133 3.652733 7 Li py + 73 29.484014 5 Li s 131 -29.563266 7 Li s + 17 9.264705 1 Li pz 15 -9.178276 1 Li px + 134 4.491542 7 Li pz 74 -4.395454 5 Li px + 75 -3.795396 5 Li py 133 3.784525 7 Li py + 76 3.707930 5 Li pz 132 -3.655729 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.895278D-02 - MO Center= 1.2D-01, -6.7D-01, 1.5D-01, r^2= 3.8D+01 + Vector 51 Occ=0.000000D+00 E= 2.871904D-02 + MO Center= 1.5D-01, -6.5D-01, 1.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.177164 5 Li s 131 -12.217913 7 Li s - 69 -3.209992 5 Li s 127 3.202529 7 Li s - 105 3.109200 6 Li pz 103 -3.027131 6 Li px - 76 2.801259 5 Li pz 132 -2.814182 7 Li px - 17 2.083242 1 Li pz 15 -2.033042 1 Li px + 73 12.664572 5 Li s 131 -12.677483 7 Li s + 69 -3.260183 5 Li s 127 3.239052 7 Li s + 105 3.184517 6 Li pz 103 -3.104734 6 Li px + 76 2.875290 5 Li pz 132 -2.882995 7 Li px + 17 2.176927 1 Li pz 15 -2.128881 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.222794D-02 - MO Center= -6.8D-02, -1.7D+00, -6.7D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.130286D-02 + MO Center= -1.0D-01, -1.4D+00, -9.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.907498 1 Li s 102 -16.857052 6 Li s - 73 -12.230689 5 Li s 131 -12.156027 7 Li s - 33 4.846190 2 H s 53 4.808514 4 H s - 15 3.891514 1 Li px 17 3.841902 1 Li pz - 98 -3.309274 6 Li s 16 3.151015 1 Li py + 14 38.725270 1 Li s 102 -16.683122 6 Li s + 73 -10.823185 5 Li s 131 -10.729688 7 Li s + 33 4.850215 2 H s 53 4.819929 4 H s + 15 3.467728 1 Li px 17 3.414942 1 Li pz + 103 2.900273 6 Li px 16 2.861249 1 Li py - Vector 53 Occ=0.000000D+00 E= 3.447821D-02 - MO Center= -2.7D-02, -2.5D-01, -4.2D-02, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.478327D-02 + MO Center= 1.6D-01, -4.2D-01, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.260638 1 Li s 98 6.362128 6 Li s - 102 -4.298803 6 Li s 69 -4.099551 5 Li s - 127 -4.103929 7 Li s 73 -4.014005 5 Li s - 131 -3.704664 7 Li s 43 2.578820 3 H s - 100 2.467524 6 Li py 72 -2.096010 5 Li pz + 98 7.250454 6 Li s 69 -3.878952 5 Li s + 127 -3.891085 7 Li s 14 3.090581 1 Li s + 100 2.622216 6 Li py 43 2.418046 3 H s + 102 -2.077108 6 Li s 72 -1.993692 5 Li pz + 128 -1.975053 7 Li px 99 -1.942769 6 Li px - Vector 54 Occ=0.000000D+00 E= 4.707065D-02 - MO Center= -8.8D-01, -1.7D+00, -8.8D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.672324D-02 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.424302 1 Li s 73 -14.257979 5 Li s - 131 -14.205954 7 Li s 10 -13.690644 1 Li s - 102 -8.611730 6 Li s 69 4.176479 5 Li s - 98 4.148876 6 Li s 127 4.163277 7 Li s - 16 4.112138 1 Li py 15 3.332843 1 Li px + 14 42.740563 1 Li s 73 -15.874755 5 Li s + 131 -15.817102 7 Li s 10 -14.288983 1 Li s + 102 -9.555077 6 Li s 16 4.630366 1 Li py + 98 4.041090 6 Li s 69 3.852106 5 Li s + 127 3.844432 7 Li s 15 3.663609 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.964033D-02 - MO Center= -9.2D-01, -1.0D+00, -9.0D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.993053D-02 + MO Center= -7.9D-01, -7.9D-01, -7.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.448669 6 Li s 98 -4.811808 6 Li s - 131 -4.235332 7 Li s 73 -3.922964 5 Li s - 14 2.960702 1 Li s 10 -2.818569 1 Li s - 127 2.713221 7 Li s 12 -2.644695 1 Li py - 69 2.581384 5 Li s 16 2.091714 1 Li py + 102 9.424050 6 Li s 98 -4.495562 6 Li s + 131 -4.018139 7 Li s 73 -3.769321 5 Li s + 10 -3.224179 1 Li s 12 -2.788918 1 Li py + 127 2.719710 7 Li s 69 2.606870 5 Li s + 15 -1.876840 1 Li px 16 1.855086 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.617631D-02 - MO Center= 1.9D-01, -4.2D-01, 1.5D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.647983D-02 + MO Center= 1.8D-01, -3.4D-01, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.552462 5 Li s 131 -9.416853 7 Li s - 33 -4.759207 2 H s 53 4.689099 4 H s - 69 -4.530020 5 Li s 127 4.411862 7 Li s - 17 2.522932 1 Li pz 15 -2.442455 1 Li px - 74 -1.860442 5 Li px 134 1.858896 7 Li pz + 73 10.227113 5 Li s 131 -10.157856 7 Li s + 33 -4.724789 2 H s 69 -4.729134 5 Li s + 53 4.632105 4 H s 127 4.646141 7 Li s + 17 2.864556 1 Li pz 15 -2.738758 1 Li px + 134 1.947739 7 Li pz 74 -1.928356 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.410490D-02 - MO Center= -5.0D-01, -1.1D+00, -5.3D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.150729D-02 + MO Center= 2.8D-02, 1.7D+00, 3.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.969165 2 H s 53 7.988885 4 H s - 10 -6.403611 1 Li s 14 -6.314137 1 Li s - 102 5.662983 6 Li s 11 -2.223307 1 Li px - 13 -2.072449 1 Li pz 98 -1.834698 6 Li s - 12 -1.378026 1 Li py 127 -1.261744 7 Li s + 102 15.986148 6 Li s 14 -13.231663 1 Li s + 33 -5.471746 2 H s 53 -5.454067 4 H s + 43 4.743227 3 H s 150 -4.686737 8 H s + 98 3.935170 6 Li s 42 -2.344468 3 H s + 103 -2.311319 6 Li px 105 -2.301895 6 Li pz - Vector 58 Occ=0.000000D+00 E= 7.752058D-02 - MO Center= -6.9D-01, -1.3D+00, -6.7D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.264521D-02 + MO Center= -2.5D-01, -1.9D-01, -2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.774033 5 Li s 127 -4.765023 7 Li s - 73 -4.107965 5 Li s 131 4.017611 7 Li s - 13 3.665145 1 Li pz 11 -3.573013 1 Li px - 17 -2.595448 1 Li pz 15 2.459510 1 Li px - 130 1.833124 7 Li pz 70 -1.784445 5 Li px + 14 17.786692 1 Li s 102 -17.852700 6 Li s + 53 -5.731891 4 H s 33 -5.648115 2 H s + 10 4.939146 1 Li s 103 2.965753 6 Li px + 43 -2.929631 3 H s 105 2.904470 6 Li pz + 150 2.823376 8 H s 11 2.420079 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.791771D-02 - MO Center= 3.3D-01, 3.0D+00, 3.5D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.724210D-02 + MO Center= -6.7D-01, -1.3D+00, -6.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.594785 6 Li s 14 -18.915386 1 Li s - 43 5.629122 3 H s 150 -5.554068 8 H s - 98 3.513928 6 Li s 103 -3.334940 6 Li px - 105 -3.311423 6 Li pz 42 -2.790354 3 H s - 149 2.710902 8 H s 15 -2.655640 1 Li px + 69 4.515355 5 Li s 127 -4.503131 7 Li s + 73 -3.739524 5 Li s 131 3.750905 7 Li s + 13 3.686448 1 Li pz 11 -3.581481 1 Li px + 17 -2.497114 1 Li pz 15 2.475637 1 Li px + 130 1.796460 7 Li pz 70 -1.762345 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.807334D-02 - MO Center= 1.9D-01, -8.2D-01, 1.7D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.868917D-02 + MO Center= 1.5D-01, -7.9D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.847542 1 Li s 98 -6.526827 6 Li s - 73 -4.794397 5 Li s 131 -4.789602 7 Li s - 10 4.735680 1 Li s 33 3.981471 2 H s - 53 3.977929 4 H s 69 -3.420486 5 Li s - 127 -3.379889 7 Li s 99 1.860677 6 Li px + 14 10.717493 1 Li s 98 -6.609935 6 Li s + 10 5.944018 1 Li s 73 -4.975782 5 Li s + 131 -4.951050 7 Li s 69 -3.557306 5 Li s + 127 -3.562503 7 Li s 33 3.327020 2 H s + 53 3.305571 4 H s 99 1.927794 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.196320D-01 - MO Center= -5.6D-01, -3.5D-01, -6.1D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.203961D-01 + MO Center= -5.4D-01, -2.7D-01, -6.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.670764 4 H s 33 1.580268 2 H s - 32 -0.873005 2 H s 52 0.849976 4 H s - 11 0.704720 1 Li px 13 -0.698463 1 Li pz - 83 0.618112 5 Li dxx 146 -0.593056 7 Li dzz - 142 0.444009 7 Li dxy 87 -0.435823 5 Li dyz + 53 -1.397039 4 H s 33 1.270415 2 H s + 32 -0.815997 2 H s 52 0.770167 4 H s + 83 0.614234 5 Li dxx 146 -0.568602 7 Li dzz + 11 0.562280 1 Li px 13 -0.518096 1 Li pz + 142 0.444350 7 Li dxy 87 -0.436278 5 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.201407D-01 - MO Center= -2.6D-01, -7.4D-01, -2.2D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.211026D-01 + MO Center= -3.3D-01, -6.4D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.086451 1 Li s 98 -2.023992 6 Li s - 14 1.761763 1 Li s 73 -1.551860 5 Li s - 131 -1.527173 7 Li s 33 -1.346077 2 H s - 53 -1.222259 4 H s 102 1.216020 6 Li s - 94 0.960647 6 Li s 99 0.871479 6 Li px + 10 1.971225 1 Li s 98 -1.975869 6 Li s + 73 -1.303983 5 Li s 102 1.302812 6 Li s + 131 -1.301687 7 Li s 14 1.178651 1 Li s + 33 -1.082036 2 H s 53 -0.928036 4 H s + 99 0.818453 6 Li px 101 0.804211 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.279204D-01 - MO Center= -9.1D-02, -7.8D-01, -8.4D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.291176D-01 + MO Center= -6.9D-02, -7.6D-01, -7.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.727941 2 H s 53 -3.730807 4 H s - 11 1.263766 1 Li px 13 -1.263684 1 Li pz - 32 -0.718178 2 H s 52 0.707865 4 H s - 17 0.607278 1 Li pz 15 -0.594797 1 Li px - 86 0.570430 5 Li dyy 144 -0.569754 7 Li dyy + 33 3.667382 2 H s 53 -3.654231 4 H s + 11 1.268467 1 Li px 13 -1.270092 1 Li pz + 32 -0.784091 2 H s 52 0.778385 4 H s + 86 0.559330 5 Li dyy 144 -0.557157 7 Li dyy + 17 0.552554 1 Li pz 15 -0.539602 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.333159D-01 - MO Center= -4.9D-01, -7.0D-01, -4.7D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.332212D-01 + MO Center= -4.8D-01, -6.7D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.736359 1 Li s 98 -3.988277 6 Li s - 69 -2.750924 5 Li s 127 -2.748495 7 Li s - 33 2.299552 2 H s 53 2.282938 4 H s - 14 1.967079 1 Li s 12 1.273991 1 Li py - 99 1.223484 6 Li px 101 1.199103 6 Li pz + 10 6.288807 1 Li s 98 -4.178972 6 Li s + 69 -2.869712 5 Li s 127 -2.876202 7 Li s + 14 2.538679 1 Li s 33 2.098745 2 H s + 53 2.094353 4 H s 12 1.344309 1 Li py + 99 1.296430 6 Li px 101 1.272150 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.576474D-01 - MO Center= -6.0D-01, -3.9D-01, -5.9D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.590344D-01 + MO Center= -6.1D-01, -3.2D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.827178 5 Li s 131 -2.830315 7 Li s - 53 2.566758 4 H s 33 -2.545523 2 H s - 17 1.195088 1 Li pz 15 -1.175289 1 Li px - 85 -0.938222 5 Li dxz 143 0.931800 7 Li dxz - 86 -0.615489 5 Li dyy 144 0.609755 7 Li dyy + 131 -2.751003 7 Li s 73 2.716457 5 Li s + 53 1.968865 4 H s 33 -1.915308 2 H s + 17 1.212358 1 Li pz 15 -1.192323 1 Li px + 85 -0.938730 5 Li dxz 143 0.934380 7 Li dxz + 86 -0.608697 5 Li dyy 144 0.596759 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.605902D-01 - MO Center= -3.0D-01, -6.6D-01, -3.1D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.616017D-01 + MO Center= -3.0D-01, -6.5D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.405805 1 Li s 98 -2.729532 6 Li s - 33 2.439718 2 H s 53 2.444194 4 H s - 102 2.228348 6 Li s 69 -1.770437 5 Li s - 127 -1.760646 7 Li s 73 -1.597355 5 Li s - 131 -1.583348 7 Li s 12 1.374364 1 Li py + 10 4.712262 1 Li s 98 -2.544073 6 Li s + 33 2.130288 2 H s 53 2.098826 4 H s + 102 2.103214 6 Li s 69 -1.787461 5 Li s + 127 -1.782762 7 Li s 73 -1.675487 5 Li s + 131 -1.624914 7 Li s 12 1.465499 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.694376D-01 - MO Center= 2.9D-02, -8.5D-01, 4.1D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.687827D-01 + MO Center= 1.6D-02, -7.9D-01, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.990006 2 H s 53 -0.969471 4 H s - 142 0.899784 7 Li dxy 87 -0.887611 5 Li dyz - 52 -0.848771 4 H s 32 0.842451 2 H s - 116 -0.830419 6 Li dyz 113 0.818514 6 Li dxy - 84 -0.707483 5 Li dxy 145 0.699205 7 Li dyz + 142 -0.890850 7 Li dxy 87 0.880581 5 Li dyz + 116 0.813962 6 Li dyz 113 -0.800241 6 Li dxy + 52 0.777455 4 H s 32 -0.770468 2 H s + 33 -0.767068 2 H s 53 0.744090 4 H s + 84 0.709339 5 Li dxy 145 -0.706842 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.975915D-01 - MO Center= -1.2D-01, -6.1D-01, -1.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.991545D-01 + MO Center= -1.1D-01, -5.8D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.989459 6 Li s 10 2.164093 1 Li s - 98 -1.412406 6 Li s 73 -1.323658 5 Li s - 131 -1.307169 7 Li s 87 -1.034973 5 Li dyz - 142 -1.027012 7 Li dxy 11 0.614257 1 Li px - 13 0.604542 1 Li pz 115 0.603500 6 Li dyy + 102 2.871678 6 Li s 10 2.623481 1 Li s + 73 -1.518328 5 Li s 131 -1.517885 7 Li s + 98 -1.501702 6 Li s 87 -1.072922 5 Li dyz + 142 -1.067486 7 Li dxy 11 0.725933 1 Li px + 13 0.716609 1 Li pz 12 0.570022 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.071077D-01 - MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 2.075664D-01 + MO Center= 1.4D-01, -1.2D+00, 8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.411525 1 Li s 33 3.239973 2 H s - 53 3.166355 4 H s 10 2.940696 1 Li s - 69 -2.517303 5 Li s 127 -2.489089 7 Li s - 98 -2.198659 6 Li s 73 -1.873554 5 Li s - 131 -1.815258 7 Li s 114 1.567427 6 Li dxz + 14 3.345094 1 Li s 10 3.020353 1 Li s + 33 2.710241 2 H s 53 2.569758 4 H s + 69 -2.457649 5 Li s 127 -2.404066 7 Li s + 98 -1.692308 6 Li s 73 -1.622791 5 Li s + 114 1.533113 6 Li dxz 131 -1.527636 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.103088D-01 - MO Center= -4.5D-01, -1.1D+00, -4.3D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.100047D-01 + MO Center= -5.1D-01, -1.0D+00, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.872219 4 H s 33 2.720841 2 H s - 131 1.918075 7 Li s 73 -1.852529 5 Li s - 7 1.220096 1 Li px 9 -1.220015 1 Li pz - 17 -1.212721 1 Li pz 15 1.185493 1 Li px - 145 1.094851 7 Li dyz 84 -1.086608 5 Li dxy + 53 -2.533680 4 H s 33 2.324760 2 H s + 131 1.740678 7 Li s 73 -1.635253 5 Li s + 7 1.227736 1 Li px 9 -1.220424 1 Li pz + 17 -1.170465 1 Li pz 15 1.137652 1 Li px + 145 1.115705 7 Li dyz 84 -1.098349 5 Li dxy - Vector 71 Occ=0.000000D+00 E= 2.227176D-01 - MO Center= 6.4D-03, -1.1D+00, 9.5D-03, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.230752D-01 + MO Center= 2.9D-02, -1.0D+00, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.616835 6 Li s 10 2.608886 1 Li s - 127 -2.419099 7 Li s 69 -2.397370 5 Li s - 102 -2.230969 6 Li s 131 1.627059 7 Li s - 73 1.592062 5 Li s 53 -1.315920 4 H s - 33 -1.272344 2 H s 99 -1.224908 6 Li px + 98 4.728180 6 Li s 10 2.623237 1 Li s + 127 -2.349920 7 Li s 69 -2.337894 5 Li s + 102 -2.349570 6 Li s 131 1.501570 7 Li s + 73 1.477904 5 Li s 53 -1.424999 4 H s + 33 -1.405192 2 H s 99 -1.266927 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.418084D-01 - MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.434532D-01 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.378519 1 Li s 98 -5.519661 6 Li s - 53 4.435143 4 H s 33 4.380627 2 H s - 102 -2.305720 6 Li s 131 -1.893486 7 Li s - 73 -1.787893 5 Li s 6 -1.660159 1 Li s - 99 1.424485 6 Li px 101 1.385238 6 Li pz + 14 6.659596 1 Li s 98 -5.018449 6 Li s + 33 3.759237 2 H s 53 3.773945 4 H s + 102 -2.979464 6 Li s 131 -1.714398 7 Li s + 6 -1.680934 1 Li s 73 -1.642757 5 Li s + 99 1.362304 6 Li px 101 1.332560 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.447781D-01 - MO Center= -4.1D-01, -1.4D+00, -4.1D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 2.462145D-01 + MO Center= -4.5D-01, -1.4D+00, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.333543 2 H s 53 -2.163117 4 H s - 32 2.092529 2 H s 52 -2.041727 4 H s - 73 -1.899708 5 Li s 69 1.858123 5 Li s - 127 -1.862539 7 Li s 131 1.823386 7 Li s - 24 1.234450 1 Li dxx 29 -1.236598 1 Li dzz + 32 1.962706 2 H s 52 -1.930648 4 H s + 33 1.702965 2 H s 73 -1.693763 5 Li s + 131 1.666660 7 Li s 53 -1.615743 4 H s + 127 -1.607728 7 Li s 69 1.586491 5 Li s + 24 1.277781 1 Li dxx 29 -1.273602 1 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.542553D-01 - MO Center= -3.5D-01, -8.1D-01, -3.3D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.552360D-01 + MO Center= -2.6D-01, -7.6D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.025520 5 Li s 127 -2.028952 7 Li s - 33 1.398694 2 H s 73 -1.349400 5 Li s - 53 -1.313063 4 H s 131 1.298440 7 Li s - 72 0.889555 5 Li pz 128 -0.891036 7 Li px - 116 0.855932 6 Li dyz 113 -0.847304 6 Li dxy + 69 2.044125 5 Li s 127 -2.048781 7 Li s + 33 1.333199 2 H s 53 -1.280043 4 H s + 73 -1.282286 5 Li s 131 1.254386 7 Li s + 116 0.909296 6 Li dyz 72 0.897827 5 Li pz + 113 -0.897640 6 Li dxy 128 -0.902031 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.758308D-01 - MO Center= -8.6D-02, -8.7D-01, -1.2D-01, r^2= 1.5D+01 + Vector 75 Occ=0.000000D+00 E= 2.779206D-01 + MO Center= -1.1D-01, -9.3D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.671345 1 Li s 131 -4.247150 7 Li s - 52 4.077141 4 H s 73 -4.094607 5 Li s - 32 4.017022 2 H s 53 3.509619 4 H s - 33 3.458262 2 H s 10 -3.335382 1 Li s - 94 -3.077918 6 Li s 65 -1.994746 5 Li s + 14 7.860653 1 Li s 52 3.863067 4 H s + 32 3.811230 2 H s 131 -3.745488 7 Li s + 73 -3.617821 5 Li s 10 -3.588027 1 Li s + 53 2.805332 4 H s 33 2.770156 2 H s + 94 -2.597862 6 Li s 65 -1.783306 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.844543D-01 - MO Center= -5.1D-01, -1.0D+00, -5.2D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.861098D-01 + MO Center= -5.0D-01, -9.8D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.700192 1 Li s 102 -5.749752 6 Li s - 53 -2.814390 4 H s 33 -2.783467 2 H s - 73 -2.161903 5 Li s 10 2.142423 1 Li s - 131 -2.076621 7 Li s 94 1.632073 6 Li s - 98 1.462347 6 Li s 95 -1.197014 6 Li px + 14 11.081433 1 Li s 102 -6.553199 6 Li s + 53 -2.640702 4 H s 33 -2.620984 2 H s + 73 -2.443390 5 Li s 131 -2.380378 7 Li s + 94 1.875518 6 Li s 10 1.678520 1 Li s + 98 1.659173 6 Li s 95 -1.429179 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.040856D-01 - MO Center= -2.4D-01, -7.8D-01, -1.6D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 3.054774D-01 + MO Center= -2.5D-01, -5.7D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.422533 5 Li s 131 -8.383373 7 Li s - 32 -4.938462 2 H s 52 4.876564 4 H s - 33 -3.998448 2 H s 53 4.008195 4 H s - 123 3.004284 7 Li s 65 -2.910013 5 Li s - 95 -2.779852 6 Li px 124 2.530743 7 Li px + 102 6.882495 6 Li s 10 6.628553 1 Li s + 14 -6.568509 1 Li s 95 3.927755 6 Li px + 94 -3.842895 6 Li s 98 -3.624191 6 Li s + 9 3.246422 1 Li pz 73 -3.178024 5 Li s + 131 3.085436 7 Li s 6 2.856388 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.054022D-01 - MO Center= 4.4D-02, -6.7D-01, -7.4D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.057182D-01 + MO Center= 2.1D-01, -7.0D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -7.723674 1 Li s 10 7.254558 1 Li s - 102 6.797100 6 Li s 94 -3.799616 6 Li s - 98 -3.642877 6 Li s 7 3.030303 1 Li px - 6 3.011735 1 Li s 97 3.017015 6 Li pz - 9 2.901308 1 Li pz 95 2.843876 6 Li px + 73 7.811208 5 Li s 131 -7.789320 7 Li s + 52 4.416333 4 H s 32 -4.182748 2 H s + 97 3.391038 6 Li pz 65 -3.248281 5 Li s + 33 -3.214312 2 H s 10 2.740326 1 Li s + 53 2.664187 4 H s 102 2.658069 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.307873D-01 - MO Center= -3.4D-01, 1.3D-03, -2.6D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.272744D-01 + MO Center= -3.3D-01, 8.6D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.124715 6 Li s 14 -4.148992 1 Li s - 123 3.041000 7 Li s 65 2.958645 5 Li s - 131 -2.906864 7 Li s 73 -2.614842 5 Li s - 26 2.414610 1 Li dxz 127 2.313267 7 Li s - 94 -2.297289 6 Li s 69 2.253572 5 Li s + 102 5.732117 6 Li s 131 -3.209259 7 Li s + 73 -3.048463 5 Li s 123 2.984274 7 Li s + 65 2.939294 5 Li s 127 2.329181 7 Li s + 69 2.295739 5 Li s 10 -2.019355 1 Li s + 26 1.931949 1 Li dxz 42 -1.173570 3 H s - Vector 80 Occ=0.000000D+00 E= 3.373642D-01 - MO Center= 2.3D-01, 1.9D+00, 2.6D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.330623D-01 + MO Center= 9.3D-02, 8.4D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.221432 1 Li s 102 -6.948198 6 Li s - 98 2.596933 6 Li s 73 -2.456130 5 Li s - 131 -2.250502 7 Li s 94 2.233941 6 Li s - 6 -1.783326 1 Li s 95 -1.768273 6 Li px - 97 -1.706589 6 Li pz 7 -1.609166 1 Li px + 14 11.879254 1 Li s 102 -9.736482 6 Li s + 98 3.081085 6 Li s 94 2.700496 6 Li s + 95 -2.205949 6 Li px 97 -2.158610 6 Li pz + 7 -2.021117 1 Li px 9 -1.937971 1 Li pz + 26 -1.894036 1 Li dxz 6 -1.692579 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.440318D-01 - MO Center= -3.5D-01, -1.9D-01, -3.6D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.422544D-01 + MO Center= -3.7D-01, -1.2D-01, -3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.734561 5 Li s 131 -9.699006 7 Li s - 17 2.761468 1 Li pz 9 -2.734170 1 Li pz - 15 -2.699974 1 Li px 7 2.623695 1 Li px - 32 2.579871 2 H s 52 -2.566742 4 H s - 65 -2.190815 5 Li s 123 2.187428 7 Li s + 73 9.552633 5 Li s 131 -9.540539 7 Li s + 9 -2.810129 1 Li pz 7 2.711332 1 Li px + 17 2.639265 1 Li pz 15 -2.583068 1 Li px + 32 2.492889 2 H s 52 -2.479263 4 H s + 65 -2.214912 5 Li s 123 2.212607 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.509877D-01 - MO Center= -3.5D-01, -6.6D-01, -3.5D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.486937D-01 + MO Center= -3.7D-01, -5.6D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.082898 1 Li s 10 -2.881865 1 Li s - 131 -2.884012 7 Li s 73 -2.807663 5 Li s - 6 -2.436134 1 Li s 26 1.365811 1 Li dxz - 127 0.986635 7 Li s 69 0.977696 5 Li s - 52 -0.955167 4 H s 53 -0.953006 4 H s + 14 6.904102 1 Li s 10 -3.119821 1 Li s + 131 -3.025809 7 Li s 73 -2.944427 5 Li s + 6 -2.519080 1 Li s 26 1.382983 1 Li dxz + 27 0.969985 1 Li dyy 16 0.821059 1 Li py + 8 -0.782015 1 Li py 69 0.764540 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.628313D-01 - MO Center= -6.8D-01, -8.6D-01, -6.8D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.648598D-01 + MO Center= -7.3D-01, -8.8D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -1.540590 5 Li s 127 1.540046 7 Li s - 28 -1.428683 1 Li dyz 25 1.412368 1 Li dxy - 33 -1.212572 2 H s 53 1.206583 4 H s - 13 -1.024135 1 Li pz 11 1.011646 1 Li px - 85 0.951870 5 Li dxz 143 -0.940997 7 Li dxz + 127 -1.564241 7 Li s 69 1.533581 5 Li s + 13 1.166882 1 Li pz 11 -1.147975 1 Li px + 28 1.074906 1 Li dyz 25 -1.053646 1 Li dxy + 32 0.902887 2 H s 52 -0.887883 4 H s + 130 0.811764 7 Li pz 70 -0.792183 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.664637D-01 - MO Center= -6.3D-01, -1.8D-01, -6.3D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.653372D-01 + MO Center= -5.3D-01, -9.7D-02, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.696097 5 Li py 121 -0.695335 7 Li py - 125 0.696488 7 Li py 126 -0.688954 7 Li pz - 66 0.681873 5 Li px 67 -0.684146 5 Li py - 130 0.586100 7 Li pz 70 -0.575035 5 Li px - 9 -0.516614 1 Li pz 71 0.514519 5 Li py + 126 -0.875622 7 Li pz 66 0.869766 5 Li px + 9 -0.834904 1 Li pz 7 0.811219 1 Li px + 28 -0.811189 1 Li dyz 25 0.800486 1 Li dxy + 63 0.777565 5 Li py 121 -0.776776 7 Li py + 33 -0.771481 2 H s 53 0.762767 4 H s - Vector 85 Occ=0.000000D+00 E= 3.739361D-01 - MO Center= -2.0D-01, -6.3D-01, -1.9D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.732004D-01 + MO Center= -2.1D-01, -7.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.639041 1 Li s 102 -3.146742 6 Li s - 73 -1.654948 5 Li s 131 -1.626998 7 Li s - 98 -1.599200 6 Li s 32 1.471061 2 H s - 94 -1.476418 6 Li s 52 1.454729 4 H s - 66 -0.927139 5 Li px 126 -0.925085 7 Li pz + 14 2.805122 1 Li s 102 -2.431406 6 Li s + 10 1.649101 1 Li s 6 1.548236 1 Li s + 32 1.459432 2 H s 52 1.438346 4 H s + 98 -1.409597 6 Li s 124 -0.938943 7 Li px + 68 -0.921752 5 Li pz 53 0.914472 4 H s - Vector 86 Occ=0.000000D+00 E= 3.783713D-01 - MO Center= -4.7D-01, -4.1D-01, -4.9D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.797551D-01 + MO Center= -4.1D-01, -1.4D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.207798 1 Li s 10 -3.056715 1 Li s - 53 -2.302971 4 H s 33 -2.276301 2 H s - 6 -1.944576 1 Li s 102 -1.910832 6 Li s - 131 -1.881818 7 Li s 73 -1.848414 5 Li s - 69 1.321045 5 Li s 127 1.324661 7 Li s + 14 8.821228 1 Li s 102 -3.144624 6 Li s + 10 -3.065342 1 Li s 73 -2.518222 5 Li s + 131 -2.513471 7 Li s 6 -1.849193 1 Li s + 53 -1.832546 4 H s 33 -1.787742 2 H s + 94 -1.367027 6 Li s 69 1.309148 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.836422D-01 - MO Center= 5.2D-02, -7.7D-01, -2.7D-03, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.812708D-01 + MO Center= 4.1D-02, -6.5D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.853404 2 H s 53 -1.803067 4 H s - 9 1.198803 1 Li pz 7 -1.146697 1 Li px - 125 1.017991 7 Li py 67 -1.005898 5 Li py - 66 -0.917266 5 Li px 126 0.898133 7 Li pz - 87 -0.803637 5 Li dyz 142 0.792935 7 Li dxy + 33 1.282719 2 H s 53 -1.190286 4 H s + 9 1.118527 1 Li pz 7 -1.024359 1 Li px + 125 1.014536 7 Li py 67 -0.984433 5 Li py + 126 0.854376 7 Li pz 66 -0.844318 5 Li px + 28 0.792052 1 Li dyz 87 -0.782913 5 Li dyz - Vector 88 Occ=0.000000D+00 E= 3.873373D-01 - MO Center= -5.6D-01, -1.2D+00, -5.1D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.884816D-01 + MO Center= -5.2D-01, -1.3D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.195140 1 Li s 73 -3.409241 5 Li s - 131 -3.383728 7 Li s 94 -2.390745 6 Li s - 98 -2.099922 6 Li s 115 1.460296 6 Li dyy - 16 1.232695 1 Li py 117 1.236009 6 Li dzz - 112 1.220217 6 Li dxx 69 1.133232 5 Li s + 14 6.923386 1 Li s 73 -3.915772 5 Li s + 131 -3.860993 7 Li s 94 -2.525781 6 Li s + 98 -2.448101 6 Li s 115 1.583440 6 Li dyy + 117 1.517916 6 Li dzz 112 1.509400 6 Li dxx + 16 1.414178 1 Li py 69 1.314788 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.019375D-01 - MO Center= -2.1D-01, -9.8D-01, -3.3D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.016323D-01 + MO Center= -3.3D-01, -6.9D-01, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.392312 1 Li s 131 -3.990308 7 Li s - 10 -2.881981 1 Li s 102 -2.667699 6 Li s - 26 -2.514573 1 Li dxz 73 -2.497727 5 Li s - 6 -2.407222 1 Li s 7 -2.227265 1 Li px - 97 -1.467775 6 Li pz 17 1.250427 1 Li pz + 7 2.855434 1 Li px 9 -2.778745 1 Li pz + 131 2.597169 7 Li s 73 -2.352657 5 Li s + 146 2.049407 7 Li dzz 83 -2.003576 5 Li dxx + 126 -2.012818 7 Li pz 66 1.987130 5 Li px + 97 1.720705 6 Li pz 13 1.662417 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.021618D-01 - MO Center= -2.7D-01, -8.0D-01, -1.4D-01, r^2= 1.3D+01 + Vector 90 Occ=0.000000D+00 E= 4.047058D-01 + MO Center= -1.1D-01, -8.8D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.472668 1 Li s 73 -3.202110 5 Li s - 9 -2.810972 1 Li pz 95 -1.872006 6 Li px - 83 -1.827289 5 Li dxx 126 -1.810163 7 Li pz - 7 1.800306 1 Li px 66 1.750659 5 Li px - 146 1.680173 7 Li dzz 53 1.623859 4 H s + 14 9.505171 1 Li s 73 -3.225953 5 Li s + 131 -3.060381 7 Li s 102 -3.025240 6 Li s + 10 -2.898080 1 Li s 26 -2.352544 1 Li dxz + 6 -2.242801 1 Li s 9 -1.242574 1 Li pz + 7 -1.087791 1 Li px 29 1.008621 1 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.083211D-01 - MO Center= 6.9D-01, -1.4D+00, 6.6D-01, r^2= 8.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.104947D-01 + MO Center= 5.0D-01, -1.4D+00, 4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -2.364140 1 Li dxz 14 2.183066 1 Li s - 73 -1.659565 5 Li s 95 -1.634598 6 Li px - 131 -1.623448 7 Li s 6 -1.578522 1 Li s - 97 -1.567055 6 Li pz 96 -1.474529 6 Li py - 114 1.449567 6 Li dxz 33 -1.353284 2 H s + 14 3.619178 1 Li s 26 -2.396657 1 Li dxz + 6 -2.140276 1 Li s 73 -1.967482 5 Li s + 131 -1.939443 7 Li s 95 -1.498727 6 Li px + 10 -1.461059 1 Li s 97 -1.440769 6 Li pz + 114 1.378086 6 Li dxz 96 -1.347111 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.237242D-01 - MO Center= -6.6D-01, -1.6D+00, -6.5D-01, r^2= 8.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.256638D-01 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.389552 1 Li s 73 -2.447192 5 Li s - 131 -2.439496 7 Li s 7 2.330120 1 Li px - 9 2.311498 1 Li pz 26 2.174319 1 Li dxz - 95 2.074412 6 Li px 97 2.044663 6 Li pz - 114 -1.900620 6 Li dxz 8 -1.583563 1 Li py + 14 6.567496 1 Li s 7 2.555556 1 Li px + 26 2.562559 1 Li dxz 9 2.536142 1 Li pz + 73 -2.421191 5 Li s 131 -2.415444 7 Li s + 95 2.310878 6 Li px 97 2.260425 6 Li pz + 114 -2.165411 6 Li dxz 8 -1.616536 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.368953D-01 - MO Center= -2.2D-02, -5.8D-01, -3.9D-02, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.312213D-01 + MO Center= -6.4D-03, -6.7D-01, -8.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.528700 2 H s 52 -3.412113 4 H s - 9 -3.349548 1 Li pz 7 3.309628 1 Li px - 95 2.041172 6 Li px 97 -2.007192 6 Li pz - 127 -1.820902 7 Li s 69 1.811616 5 Li s - 65 1.780461 5 Li s 123 -1.728929 7 Li s + 32 3.695476 2 H s 52 -3.677456 4 H s + 9 -3.001638 1 Li pz 7 2.949093 1 Li px + 97 -1.984608 6 Li pz 95 1.962017 6 Li px + 13 1.566280 1 Li pz 11 -1.541068 1 Li px + 127 -1.508026 7 Li s 69 1.492438 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.457829D-01 - MO Center= -2.3D-01, -8.3D-01, -2.5D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.447829D-01 + MO Center= -2.1D-01, -6.5D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.508294 1 Li s 52 -4.400404 4 H s - 32 -4.236038 2 H s 117 2.355190 6 Li dzz - 112 2.327722 6 Li dxx 73 -2.202136 5 Li s - 131 -2.181009 7 Li s 97 -2.137095 6 Li pz - 95 -2.111975 6 Li px 102 -2.046045 6 Li s + 14 7.000839 1 Li s 52 -4.089700 4 H s + 32 -4.013488 2 H s 131 -2.522473 7 Li s + 73 -2.507593 5 Li s 112 2.258110 6 Li dxx + 117 2.255833 6 Li dzz 95 -1.997776 6 Li px + 97 -1.973542 6 Li pz 102 -1.828582 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.660190D-01 - MO Center= -1.2D-01, 3.0D-01, -1.2D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.640562D-01 + MO Center= -1.1D-01, 3.5D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.119183 1 Li dxx 29 3.104536 1 Li dzz - 6 -2.637659 1 Li s 32 -2.516182 2 H s - 52 -2.527420 4 H s 7 2.441889 1 Li px - 9 2.403336 1 Li pz 14 -1.947087 1 Li s - 98 1.816218 6 Li s 27 1.800920 1 Li dyy + 24 2.934487 1 Li dxx 29 2.922028 1 Li dzz + 52 -2.506736 4 H s 6 -2.491225 1 Li s + 32 -2.492212 2 H s 7 2.274798 1 Li px + 9 2.240461 1 Li pz 14 -2.064089 1 Li s + 27 1.713402 1 Li dyy 114 -1.618217 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.715696D-01 - MO Center= 1.4D-01, 1.3D+00, 1.5D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.667577D-01 + MO Center= 1.7D-01, 9.3D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.797455 2 H s 52 -3.798113 4 H s - 73 2.569513 5 Li s 131 -2.543077 7 Li s - 69 -1.707808 5 Li s 127 1.707022 7 Li s - 53 1.507547 4 H s 7 1.492843 1 Li px - 9 -1.496933 1 Li pz 33 -1.495680 2 H s + 32 3.519183 2 H s 52 -3.495483 4 H s + 73 2.832016 5 Li s 131 -2.797690 7 Li s + 33 -2.157343 2 H s 53 2.158178 4 H s + 69 -1.985206 5 Li s 127 1.990904 7 Li s + 7 0.984880 1 Li px 9 -0.982967 1 Li pz - Vector 97 Occ=0.000000D+00 E= 4.854651D-01 - MO Center= 1.7D-01, -1.2D-02, 1.9D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.896892D-01 + MO Center= 2.3D-01, 3.8D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.643249 2 H s 52 -2.553049 4 H s - 131 1.933235 7 Li s 73 -1.875402 5 Li s - 68 1.757960 5 Li pz 124 -1.758732 7 Li px - 33 -1.501504 2 H s 53 1.441868 4 H s - 88 1.418279 5 Li dzz 141 -1.423515 7 Li dxx + 131 -2.249009 7 Li s 73 2.192455 5 Li s + 68 -1.738760 5 Li pz 124 1.731248 7 Li px + 32 -1.663003 2 H s 52 1.580920 4 H s + 33 1.436488 2 H s 88 -1.396911 5 Li dzz + 141 1.393281 7 Li dxx 53 -1.354743 4 H s - Vector 98 Occ=0.000000D+00 E= 5.069855D-01 - MO Center= 8.1D-02, 1.8D+00, 8.9D-02, r^2= 1.0D+01 + Vector 98 Occ=0.000000D+00 E= 5.060460D-01 + MO Center= 1.5D-01, 1.8D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.733827 1 Li s 98 -2.287620 6 Li s - 95 1.974804 6 Li px 97 1.955230 6 Li pz - 33 1.831384 2 H s 53 1.838833 4 H s - 24 1.798927 1 Li dxx 29 1.788360 1 Li dzz - 7 1.597975 1 Li px 9 1.582576 1 Li pz + 14 4.682402 1 Li s 102 -3.584092 6 Li s + 10 -2.347957 1 Li s 42 2.312010 3 H s + 149 -2.026869 8 H s 95 1.969615 6 Li px + 150 1.954771 8 H s 97 1.941671 6 Li pz + 43 -1.929858 3 H s 112 -1.443308 6 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.148734D-01 + MO Center= 1.3D-01, 9.8D-01, 1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.118729 6 Li s 14 -3.921661 1 Li s + 53 3.506939 4 H s 33 3.488567 2 H s + 98 -3.453865 6 Li s 8 2.137014 1 Li py + 149 1.959398 8 H s 52 -1.785076 4 H s + 43 1.773966 3 H s 69 -1.775828 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.551930D-01 + MO Center= -1.1D-02, 3.3D-01, -4.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.233669 6 Li s 14 5.924419 1 Li s + 98 -3.554612 6 Li s 53 2.977762 4 H s + 33 2.930432 2 H s 10 2.588988 1 Li s + 150 2.425563 8 H s 42 2.411470 3 H s + 149 -2.381751 8 H s 43 -2.351756 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.689897D-01 + MO Center= -6.2D-01, -1.2D+00, -5.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.768916 1 Li pz 7 2.667381 1 Li px + 33 2.088560 2 H s 53 -1.977750 4 H s + 123 1.935079 7 Li s 65 -1.891311 5 Li s + 32 -1.561539 2 H s 28 -1.519349 1 Li dyz + 52 1.515729 4 H s 25 1.493078 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.877780D-01 + MO Center= 3.2D-02, -7.6D-01, 2.2D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.685208 6 Li s 102 3.491770 6 Li s + 6 2.639399 1 Li s 131 -2.540953 7 Li s + 73 -2.524998 5 Li s 112 -2.176235 6 Li dxx + 117 -2.164146 6 Li dzz 29 -2.044029 1 Li dzz + 24 -2.029776 1 Li dxx 68 1.873072 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 7.332623D-01 + MO Center= 3.9D-01, -1.1D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.204552 4 H s 32 3.022394 2 H s + 65 1.246876 5 Li s 123 -1.138693 7 Li s + 97 -1.052358 6 Li pz 69 -1.011439 5 Li s + 127 0.982931 7 Li s 95 0.899566 6 Li px + 131 -0.876956 7 Li s 33 -0.839029 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.393725D-01 + MO Center= 4.3D-02, -1.0D+00, 2.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.023493 6 Li s 32 -1.997666 2 H s + 14 1.838527 1 Li s 52 -1.654934 4 H s + 10 1.458229 1 Li s 98 -1.326235 6 Li s + 123 1.299442 7 Li s 95 -1.214031 6 Li px + 9 -1.116414 1 Li pz 65 1.118259 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.804526D-01 + MO Center= -1.3D-01, -1.3D+00, -1.7D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.608179 1 Li px 9 -2.615638 1 Li pz + 32 2.202608 2 H s 52 -2.183086 4 H s + 24 1.448485 1 Li dxx 29 -1.440290 1 Li dzz + 25 1.067505 1 Li dxy 28 -1.068489 1 Li dyz + 65 -0.980960 5 Li s 123 0.953862 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.020057D-01 + MO Center= 2.6D-01, 1.8D+00, 3.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.787766 1 Li s 102 -1.181491 6 Li s + 6 -0.874520 1 Li s 9 -0.811375 1 Li pz + 32 0.786762 2 H s 7 -0.759777 1 Li px + 52 0.724670 4 H s 94 0.639663 6 Li s + 41 0.612132 3 H s 148 0.566984 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.073654D-01 + MO Center= -1.0D-02, -8.3D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.379998 2 H s 123 -1.381572 7 Li s + 65 1.271694 5 Li s 52 -1.264021 4 H s + 131 0.911105 7 Li s 73 -0.876887 5 Li s + 127 -0.845955 7 Li s 69 0.830254 5 Li s + 9 -0.747322 1 Li pz 142 0.721636 7 Li dxy + + Vector 108 Occ=0.000000D+00 E= 8.199637D-01 + MO Center= 1.1D-01, 6.2D-02, -6.5D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.288800 4 H s 32 2.148826 2 H s + 65 -1.679135 5 Li s 123 -1.514003 7 Li s + 98 1.319147 6 Li s 53 -1.100788 4 H s + 33 -1.051801 2 H s 102 -0.887223 6 Li s + 6 -0.783844 1 Li s 87 0.710505 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.274808D-01 + MO Center= 4.1D-01, 3.0D+00, 4.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.872765 4 H s 49 0.824213 3 H pz + 156 -0.819589 8 H pz 47 -0.808936 3 H px + 154 0.805322 8 H px 32 -0.761826 2 H s + 7 -0.521112 1 Li px 9 0.508447 1 Li pz + 131 0.350825 7 Li s 73 -0.334403 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.340230D-01 + MO Center= 3.8D-01, 2.6D+00, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.588186 6 Li s 10 -1.439738 1 Li s + 155 1.095431 8 H py 48 -1.075763 3 H py + 94 1.045106 6 Li s 102 -1.019801 6 Li s + 14 0.850786 1 Li s 65 -0.652735 5 Li s + 123 -0.607525 7 Li s 95 -0.578893 6 Li px + + Vector 111 Occ=0.000000D+00 E= 8.684849D-01 + MO Center= 1.3D-01, -3.6D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.828004 6 Li s 33 1.314361 2 H s + 53 1.298330 4 H s 32 -1.035376 2 H s + 65 -0.999272 5 Li s 115 -0.967988 6 Li dyy + 123 -0.963441 7 Li s 52 -0.957071 4 H s + 98 -0.793052 6 Li s 37 -0.568230 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.078984D+00 + MO Center= -6.8D-01, -1.1D-01, -5.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.636185 7 Li dxy 140 -0.624782 7 Li dzz + 77 0.616076 5 Li dxx 81 -0.615848 5 Li dyz + 139 0.431465 7 Li dyz 78 -0.428776 5 Li dxy + 138 0.426745 7 Li dyy 32 -0.411651 2 H s + 52 0.410854 4 H s 80 -0.411182 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.088279D+00 + MO Center= -1.0D+00, -1.2D-01, -2.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.897830 7 Li dxz 6 0.855127 1 Li s + 10 -0.787883 1 Li s 98 0.741924 6 Li s + 139 0.699105 7 Li dyz 79 0.644921 5 Li dxz + 14 -0.625824 1 Li s 131 0.515777 7 Li s + 138 -0.516511 7 Li dyy 73 0.508285 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.089294D+00 + MO Center= -3.2D-01, -1.1D-01, -9.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.032109 5 Li dxz 78 1.003310 5 Li dxy + 139 -0.943411 7 Li dyz 137 -0.815000 7 Li dxz + 33 0.643259 2 H s 53 -0.615909 4 H s + 84 -0.521233 5 Li dxy 85 -0.504922 5 Li dxz + 145 0.488678 7 Li dyz 65 0.429630 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.091770D+00 + MO Center= -4.9D-01, -1.6D-01, -7.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.689103 1 Li s 78 -1.175667 5 Li dxy + 139 -1.086686 7 Li dyz 73 -1.068179 5 Li s + 131 -1.060378 7 Li s 6 -0.903444 1 Li s + 10 0.855541 1 Li s 98 -0.729493 6 Li s + 84 0.657147 5 Li dxy 145 0.611957 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.123545D+00 + MO Center= -5.5D-01, -2.2D-01, -4.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.266855 2 H s 33 1.254875 2 H s + 52 -1.238393 4 H s 53 -1.206450 4 H s + 95 0.918611 6 Li px 97 -0.902751 6 Li pz + 138 0.670445 7 Li dyy 80 -0.654614 5 Li dyy + 112 -0.631947 6 Li dxx 117 0.630962 6 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.125669D+00 + MO Center= -4.8D-01, -3.1D-01, -5.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.930533 1 Li s 98 -2.563367 6 Li s + 10 2.261080 1 Li s 65 -1.571335 5 Li s + 123 -1.467547 7 Li s 27 -1.444036 1 Li dyy + 53 1.305026 4 H s 33 1.243418 2 H s + 24 -1.002009 1 Li dxx 29 -0.996163 1 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.134632D+00 + MO Center= -1.7D-01, -7.0D-01, -4.4D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.908838 7 Li s 65 2.758696 5 Li s + 73 -1.617181 5 Li s 131 1.572680 7 Li s + 127 -1.161820 7 Li s 69 1.102454 5 Li s + 146 0.928196 7 Li dzz 33 0.899443 2 H s + 83 -0.881455 5 Li dxx 144 0.839293 7 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.138902D+00 + MO Center= 7.1D-02, -8.7D-01, -1.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.413089 6 Li s 65 2.421039 5 Li s + 123 2.202429 7 Li s 6 -1.965170 1 Li s + 98 1.487429 6 Li s 115 -1.430654 6 Li dyy + 10 -1.303300 1 Li s 53 -1.104214 4 H s + 33 -1.067161 2 H s 83 -0.894620 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.142294D+00 + MO Center= 1.3D-02, -7.3D-01, 2.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.983756 1 Li s 6 2.835278 1 Li s + 53 -1.717975 4 H s 33 -1.697574 2 H s + 14 -1.177394 1 Li s 102 -1.117742 6 Li s + 131 1.102599 7 Li s 73 1.043173 5 Li s + 52 -0.927937 4 H s 32 -0.904654 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.147574D+00 + MO Center= -5.9D-01, -2.2D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.034642 1 Li pz 7 1.017479 1 Li px + 78 0.890118 5 Li dxy 139 -0.882767 7 Li dyz + 84 -0.828690 5 Li dxy 145 0.823724 7 Li dyz + 85 0.802992 5 Li dxz 143 -0.791929 7 Li dxz + 73 0.770975 5 Li s 79 -0.768859 5 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.159740D+00 + MO Center= 6.1D-01, -1.3D+00, 5.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.190231 1 Li s 14 -1.424857 1 Li s + 108 1.128557 6 Li dxz 107 0.953383 6 Li dxy + 110 0.909457 6 Li dyz 114 -0.814786 6 Li dxz + 98 0.804142 6 Li s 24 -0.770175 1 Li dxx + 10 0.765328 1 Li s 29 -0.763193 1 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.166179D+00 + MO Center= -6.6D-01, -1.4D+00, -6.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.436961 6 Li s 112 -1.051368 6 Li dxx + 117 -1.040441 6 Li dzz 19 -0.880651 1 Li dxy + 22 -0.863665 1 Li dyz 65 -0.782897 5 Li s + 123 -0.763479 7 Li s 21 -0.706580 1 Li dyy + 108 0.706704 6 Li dxz 115 -0.689111 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.175678D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.406394 6 Li dyz 107 1.362314 6 Li dxy + 33 1.003064 2 H s 53 -0.995231 4 H s + 123 0.949956 7 Li s 65 -0.937700 5 Li s + 73 -0.930650 5 Li s 131 0.927969 7 Li s + 32 0.900630 2 H s 52 -0.903509 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.195741D+00 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.507628 6 Li s 6 -3.034646 1 Li s + 123 -2.282700 7 Li s 65 -2.258803 5 Li s + 98 2.058510 6 Li s 102 -1.796065 6 Li s + 115 -1.357341 6 Li dyy 26 -1.260455 1 Li dxz + 114 1.258662 6 Li dxz 108 -1.163519 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.200625D+00 + MO Center= -5.6D-01, -1.3D+00, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.593684 6 Li s 10 -2.217950 1 Li s + 6 -1.169150 1 Li s 123 -0.855530 7 Li s + 65 -0.845394 5 Li s 19 0.827208 1 Li dxy + 26 -0.815281 1 Li dxz 22 0.806194 1 Li dyz + 32 -0.784379 2 H s 52 -0.778602 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.232355D+00 + MO Center= -8.3D-01, -1.4D+00, -8.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.702118 5 Li s 123 -1.582200 7 Li s + 32 -1.271550 2 H s 52 1.264180 4 H s + 33 1.171103 2 H s 53 -1.151253 4 H s + 73 -1.079154 5 Li s 131 1.059976 7 Li s + 9 0.902049 1 Li pz 7 -0.867794 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.254802D+00 + MO Center= -7.4D-01, -1.2D+00, -7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.067284 6 Li s 6 -2.151862 1 Li s + 123 -2.110885 7 Li s 65 -2.035345 5 Li s + 20 1.524383 1 Li dxz 112 -1.188238 6 Li dxx + 117 -1.186861 6 Li dzz 115 -1.172817 6 Li dyy + 26 -1.143620 1 Li dxz 141 1.036648 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.282101D+00 + MO Center= -8.8D-01, -1.2D+00, -8.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.338383 7 Li s 65 3.320720 5 Li s + 28 1.559112 1 Li dyz 25 -1.538292 1 Li dxy + 9 1.463493 1 Li pz 7 -1.432881 1 Li px + 22 -1.243944 1 Li dyz 19 1.226892 1 Li dxy + 73 -1.182550 5 Li s 131 1.179302 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.314365D+00 + MO Center= 3.0D-01, 2.2D+00, 3.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.465001 3 H s 148 -5.462736 8 H s + 65 -2.469011 5 Li s 47 2.439572 3 H px + 49 2.437891 3 H pz 123 -2.431640 7 Li s + 154 2.440034 8 H px 156 2.438290 8 H pz + 102 -1.578466 6 Li s 14 1.187737 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.341939D+00 + MO Center= 1.9D-01, -1.8D-01, 1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.687062 3 H s 148 -2.694277 8 H s + 14 1.817821 1 Li s 47 1.216051 3 H px + 49 1.214799 3 H pz 154 1.209940 8 H px + 156 1.209563 8 H pz 102 -1.190453 6 Li s + 98 -0.864786 6 Li s 6 -0.853191 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.399479D+00 + MO Center= 2.7D-01, -1.1D+00, 2.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.666902 5 Li s 123 -4.601951 7 Li s + 83 -1.811316 5 Li dxx 146 1.795193 7 Li dzz + 86 -1.688399 5 Li dyy 144 1.666905 7 Li dyy + 88 -1.592285 5 Li dzz 141 1.568693 7 Li dxx + 82 -1.045182 5 Li dzz 135 1.038324 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450082D+00 + MO Center= -6.0D-01, -3.4D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.074501 7 Li s 65 13.460134 5 Li s + 6 8.472967 1 Li s 94 6.250847 6 Li s + 141 -4.856803 7 Li dxx 144 -4.697276 7 Li dyy + 146 -4.716771 7 Li dzz 88 -4.655743 5 Li dzz + 83 -4.508249 5 Li dxx 86 -4.497920 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.454621D+00 + MO Center= -5.3D-01, -1.5D-01, -6.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.280106 5 Li s 123 -14.750767 7 Li s + 88 -5.120669 5 Li dzz 83 -4.989698 5 Li dxx + 86 -5.006924 5 Li dyy 141 4.935087 7 Li dxx + 144 4.825937 7 Li dyy 146 4.814173 7 Li dzz + 77 -2.690732 5 Li dxx 61 -2.635467 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.520750D+00 + MO Center= 5.6D-01, -1.2D+00, 5.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.729950 6 Li s 6 7.369984 1 Li s + 112 -6.877950 6 Li dxx 117 -6.866673 6 Li dzz + 65 -6.688659 5 Li s 123 -6.680362 7 Li s + 115 -6.427298 6 Li dyy 109 -3.516763 6 Li dyy + 90 -3.436213 6 Li s 106 -3.193806 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.566306D+00 + MO Center= -5.6D-01, -1.4D+00, -5.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.201077 1 Li s 94 -9.239800 6 Li s + 24 -7.303226 1 Li dxx 29 -7.299774 1 Li dzz + 27 -6.674930 1 Li dyy 65 -4.299909 5 Li s + 123 -4.311896 7 Li s 112 3.742865 6 Li dxx + 117 3.722745 6 Li dzz 21 -3.612447 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.247224D+00 + MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.864949 1 Li s 73 -1.617508 5 Li s + 131 -1.619944 7 Li s 148 1.603829 8 H s + 41 1.305051 3 H s 147 -1.165557 8 H s + 149 -1.111065 8 H s 40 -1.080980 3 H s + 42 -1.076612 3 H s 102 -0.820937 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.353789D+00 + MO Center= 3.0D-01, 1.7D+00, 3.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.558511 6 Li s 41 3.071890 3 H s + 148 -2.793359 8 H s 14 -1.872845 1 Li s + 42 -1.797082 3 H s 32 -1.718525 2 H s + 52 -1.712270 4 H s 149 1.548264 8 H s + 43 1.400907 3 H s 150 -1.210159 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.356912D+00 + MO Center= 2.7D-01, 3.1D-01, 2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.335631 2 H s 52 -2.331065 4 H s + 148 2.253211 8 H s 14 2.213154 1 Li s + 41 -2.091597 3 H s 102 -1.998364 6 Li s + 31 1.603734 2 H s 33 1.601660 2 H s + 51 1.600829 4 H s 53 1.597013 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.379563D+00 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.021326 2 H s 52 -3.028129 4 H s + 31 -1.983452 2 H s 51 1.989154 4 H s + 33 -1.470150 2 H s 53 1.474922 4 H s + 30 1.164434 2 H s 50 -1.167733 4 H s + 97 -0.597107 6 Li pz 95 0.589564 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.201590D+00 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.560703 8 H s 41 0.552908 3 H s + 14 0.526167 1 Li s 44 0.522932 3 H px + 46 0.522474 3 H pz 151 -0.523492 8 H px + 153 -0.523246 8 H pz 47 -0.393919 3 H px + 49 -0.393609 3 H pz 154 0.386549 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.545097D+00 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597248 8 H px 153 -0.597430 8 H pz + 44 0.590515 3 H px 46 -0.590937 3 H pz + 127 -0.476144 7 Li s 69 0.470690 5 Li s + 73 -0.420025 5 Li s 131 0.420398 7 Li s + 47 -0.292121 3 H px 49 0.292544 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564665D+00 + MO Center= 4.4D-01, 3.2D+00, 4.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.844646 3 H py 152 0.836666 8 H py + 98 -0.741091 6 Li s 102 0.484804 6 Li s + 6 -0.455985 1 Li s 14 0.456695 1 Li s + 73 -0.438561 5 Li s 131 -0.434341 7 Li s + 48 -0.426803 3 H py 33 0.421775 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.726658D+00 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.010332 2 H s 52 -1.012328 4 H s + 35 -0.833449 2 H py 55 0.832941 4 H py + 38 0.561723 2 H py 58 -0.561776 4 H py + 97 -0.335629 6 Li pz 95 0.330054 6 Li px + 65 0.300980 5 Li s 56 0.298190 4 H pz + + Vector 145 Occ=0.000000D+00 E= 3.743126D+00 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.867677 2 H s 52 0.866619 4 H s + 35 -0.840990 2 H py 55 -0.836936 4 H py + 94 -0.652948 6 Li s 38 0.574454 2 H py + 58 0.572078 4 H py 65 -0.449968 5 Li s + 123 -0.446921 7 Li s 95 0.425400 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.800624D+00 + MO Center= 1.0D-01, -1.2D+00, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.448007 1 Li s 14 -1.021439 1 Li s + 36 -0.854028 2 H pz 54 -0.842864 4 H px + 32 -0.653701 2 H s 39 0.637296 2 H pz + 52 -0.639370 4 H s 102 0.632489 6 Li s + 57 0.628844 4 H px 65 0.596330 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.813990D+00 + MO Center= 4.1D-01, 2.7D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.604804 3 H px 46 -0.604506 3 H pz + 151 -0.597401 8 H px 153 0.597169 8 H pz + 47 -0.438760 3 H px 49 0.438521 3 H pz + 154 0.433766 8 H px 156 -0.433584 8 H pz + 54 -0.312700 4 H px 36 0.307149 2 H pz + + Vector 148 Occ=0.000000D+00 E= 3.819282D+00 + MO Center= 1.9D-01, -7.8D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.968645 2 H s 52 -0.973398 4 H s + 54 -0.850557 4 H px 36 0.840707 2 H pz + 9 -0.803588 1 Li pz 7 0.799065 1 Li px + 57 0.651530 4 H px 39 -0.643872 2 H pz + 24 0.383873 1 Li dxx 29 -0.383570 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.823315D+00 + MO Center= 4.4D-01, 3.2D+00, 4.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.897611 3 H py 152 -0.896501 8 H py + 98 0.665337 6 Li s 48 -0.661115 3 H py + 155 0.659494 8 H py 10 -0.472113 1 Li s + 14 0.385872 1 Li s 6 -0.332381 1 Li s + 102 -0.319762 6 Li s 7 -0.214434 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.943206D+00 + MO Center= 2.6D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.868052 6 Li s 56 0.845863 4 H pz + 34 0.793530 2 H px 59 -0.732638 4 H pz + 65 -0.699115 5 Li s 37 -0.686034 2 H px + 123 -0.649994 7 Li s 14 0.629819 1 Li s + 98 -0.492868 6 Li s 115 -0.494772 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.955024D+00 + MO Center= 7.1D-02, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.000097 7 Li s 65 -0.947529 5 Li s + 34 -0.894119 2 H px 56 0.843822 4 H pz + 37 0.791044 2 H px 59 -0.746675 4 H pz + 73 0.345325 5 Li s 131 -0.340898 7 Li s + 35 0.316909 2 H py 95 0.313839 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.286617D+00 + MO Center= -3.2D-01, -6.2D-01, -3.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.726778 5 Li s 123 2.717451 7 Li s + 94 2.353886 6 Li s 6 -1.881097 1 Li s + 60 -0.915668 5 Li s 118 -0.912143 7 Li s + 89 -0.743936 6 Li s 61 0.708005 5 Li s + 119 0.705063 7 Li s 88 -0.692137 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.315555D+00 + MO Center= -6.1D-01, -1.4D-01, -6.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.330105 5 Li s 123 -3.327252 7 Li s + 60 -1.142460 5 Li s 118 1.139871 7 Li s + 73 1.072010 5 Li s 131 -1.070113 7 Li s + 61 0.890032 5 Li s 119 -0.887335 7 Li s + 88 -0.882881 5 Li dzz 141 0.883099 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.361709D+00 + MO Center= -4.4D-01, -1.0D+00, -4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.964672 1 Li s 123 1.729401 7 Li s + 65 1.713594 5 Li s 94 -1.649606 6 Li s + 14 1.298579 1 Li s 1 -1.067681 1 Li s + 102 -0.930569 6 Li s 2 0.859943 1 Li s + 27 -0.760188 1 Li dyy 10 -0.751656 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.391906D+00 + MO Center= 2.1D-01, -1.5D+00, 2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.256870 6 Li s 6 3.015057 1 Li s + 89 -1.207952 6 Li s 1 -1.017554 1 Li s + 90 0.979000 6 Li s 115 -0.870891 6 Li dyy + 112 -0.864951 6 Li dxx 117 -0.864601 6 Li dzz + 14 0.848073 1 Li s 106 -0.804273 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.001306D+00 + MO Center= 4.4D-01, 3.3D+00, 4.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.574468 3 H s 148 -1.580939 8 H s + 102 -1.294527 6 Li s 14 0.973853 1 Li s + 47 0.933927 3 H px 49 0.933256 3 H pz + 154 0.932741 8 H px 156 0.932129 8 H pz + 44 -0.818022 3 H px 46 -0.817434 3 H pz alpha - beta orbital overlaps @@ -125129,82 +189249,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.739 0.906 0.769 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.735 0.908 0.772 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.885 0.768 0.859 0.935 0.975 0.905 0.695 0.833 0.610 0.608 + overlap 0.868 0.725 0.854 0.973 0.926 0.890 0.668 0.833 0.594 0.617 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.614 0.696 0.853 0.783 0.691 0.756 0.787 0.949 0.743 0.695 + beta 21 25 22 23 26 24 27 29 28 30 + overlap 0.652 0.730 0.894 0.827 0.696 0.765 0.806 0.747 0.948 0.747 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 39 38 40 - overlap 0.913 0.892 0.881 0.931 0.737 0.876 0.850 0.689 0.976 0.726 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.921 0.866 0.855 0.937 0.741 0.931 0.789 0.597 0.974 0.757 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 44 47 48 48 51 - overlap 0.955 0.816 0.708 0.727 0.731 0.759 0.816 0.639 0.662 0.969 + beta 41 43 42 46 45 47 44 48 51 48 + overlap 0.945 0.808 0.810 0.802 0.633 0.735 0.722 0.598 0.972 0.700 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 58 59 60 - overlap 0.870 0.939 0.926 0.904 0.884 0.958 0.915 0.969 0.990 0.943 + overlap 0.790 0.942 0.864 0.903 0.872 0.954 0.666 0.717 0.964 0.941 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.975 0.941 0.979 0.954 0.958 0.990 0.961 0.859 0.865 0.982 + overlap 0.983 0.939 0.986 0.946 0.938 0.990 0.944 0.804 0.818 0.981 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 80 80 - overlap 0.987 0.980 0.987 0.989 0.877 0.898 0.943 0.970 0.661 0.731 + beta 71 73 72 74 76 75 77 78 79 80 + overlap 0.982 0.977 0.986 0.985 0.809 0.832 0.869 0.901 0.814 0.844 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 84 88 84 86 89 90 - overlap 0.956 0.802 0.892 0.951 0.665 0.879 0.586 0.902 0.658 0.780 + beta 81 82 83 85 84 88 84 86 90 89 + overlap 0.967 0.809 0.989 0.952 0.734 0.837 0.635 0.861 0.784 0.874 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 100 - overlap 0.713 0.850 0.983 0.868 0.976 0.982 0.985 0.992 0.995 0.997 + beta 91 93 92 94 95 96 97 98 99 100 + overlap 0.776 0.986 0.828 0.825 0.952 0.991 0.992 0.992 0.991 0.997 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.996 0.997 0.999 0.999 0.997 0.958 0.967 0.983 1.000 0.994 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.997 0.999 0.999 0.993 0.997 0.990 0.986 0.992 0.992 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 114 115 112 113 117 120 121 119 118 - overlap 0.992 0.824 0.740 0.879 0.650 0.735 0.819 0.594 0.760 0.774 + overlap 0.992 0.907 0.791 0.916 0.728 0.672 0.776 0.614 0.824 0.725 alpha 121 122 123 124 125 126 127 128 129 130 - beta 125 116 124 122 125 126 127 128 129 130 - overlap 0.537 0.612 0.789 0.606 0.789 0.896 0.998 0.988 0.997 0.985 + beta 117 116 124 123 125 126 127 128 130 129 + overlap 0.536 0.684 0.794 0.782 0.817 0.882 0.996 0.986 0.977 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.983 0.988 0.965 0.988 0.941 0.972 1.000 0.999 0.999 1.000 + overlap 0.974 0.996 0.973 0.996 0.952 0.975 1.000 0.885 0.885 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 151 - overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.998 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 0.999 0.999 0.974 0.971 0.976 0.971 0.999 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.998 0.998 1.000 0.979 0.978 1.000 + beta 151 152 153 154 155 156 + overlap 0.999 0.997 1.000 0.973 0.972 1.000 -------------------------- Expectation value of S2: @@ -125214,13 +189334,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.41437694 y = -1.14728113 z = -0.41393622 + x = -0.41385850 y = -1.08053689 z = -0.41332094 moments of inertia (a.u.) ------------------ - 463.029271091360 0.997397180704 142.843679913262 - 0.997397180704 586.467493084325 1.720637636840 - 142.843679913262 1.720637636840 458.584960240924 + 454.785803952062 3.060547116646 141.750780032743 + 3.060547116646 580.061255697934 3.994015681126 + 141.750780032743 3.994015681126 450.248351018355 Multipole analysis of the density --------------------------------- @@ -125229,73 +189349,18 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.386983 3.834774 0.948286 -4.396077 - 1 0 1 0 -1.140746 5.416582 4.808256 -11.365585 - 1 0 0 1 0.363221 3.784432 0.964867 -4.386078 + 1 1 0 0 0.339138 3.785052 0.944623 -4.390538 + 1 0 1 0 -0.999022 5.048404 4.605071 -10.652498 + 1 0 0 1 0.315824 3.735791 0.959536 -4.379504 - 2 2 0 0 1.242063 -75.707282 -56.012295 132.961640 - 2 1 1 0 -0.525198 -6.877166 -5.076844 11.428813 - 2 1 0 1 -12.940201 23.319167 26.206714 -62.466083 - 2 0 2 0 -11.040739 -80.089199 -73.467363 142.515822 - 2 0 1 1 -0.612611 -6.831104 -5.113217 11.331710 - 2 0 0 2 1.700012 -76.442385 -56.954881 135.097278 + 2 2 0 0 1.126892 -74.886520 -55.920103 131.933515 + 2 1 1 0 -0.347169 -5.751468 -4.494193 9.898492 + 2 1 0 1 -12.673407 23.278035 26.412938 -62.364381 + 2 0 2 0 -11.438109 -76.941834 -70.557197 136.060922 + 2 0 1 1 -0.449936 -5.657390 -4.474782 9.682235 + 2 0 0 2 1.577256 -75.650681 -56.892310 134.120246 - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.974264 -2.932843 -1.958926 -0.000750 0.000377 -0.000767 - 2 h -1.794171 -2.501742 2.379890 0.001216 -0.000294 0.000158 - 3 h 0.303010 6.373673 0.330744 0.005577 -0.000879 0.005573 - 4 h 2.362278 -2.480520 -1.860490 0.000204 -0.000178 0.000879 - 5 li 2.636454 -0.301024 -5.069020 -0.000539 0.000595 0.000154 - 6 li 2.142884 -2.788537 2.096580 0.000251 -0.000156 0.000405 - 7 li -5.026494 -0.331423 2.710965 -0.000050 0.000726 -0.000499 - 8 h 1.397067 6.304485 1.424983 -0.005908 -0.000191 -0.005903 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.70 | - ---------------------------------------- - | WALL | 0.01 | 4.74 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -29.70599163 -6.2D-04 0.00591 0.00240 0.09980 0.18684 2043.3 - - - Limiting step in negative mode 1 eval=-8.6D-04 grad= 1.1D-03 step=-9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -125311,9 +189376,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -125337,7 +189402,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -125349,1975 +189414,3292 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.947027 -2.851527 -1.931723 -0.000376 0.000871 -0.000378 + 2 h -1.859757 -2.517671 2.466513 -0.000218 -0.000581 0.001331 + 3 h 0.274654 6.216715 0.301059 -0.003050 -0.000357 -0.003054 + 4 h 2.445413 -2.494648 -1.926446 0.001333 -0.000467 -0.000525 + 5 li 2.606879 -0.184656 -5.047656 -0.000651 0.000571 0.000345 + 6 li 2.125767 -2.743198 2.081719 0.000122 0.000168 0.000266 + 7 li -5.004271 -0.217902 2.680545 0.000188 0.000679 -0.000640 + 8 h 1.405104 6.134955 1.430714 0.002650 -0.000884 0.002655 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.25 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -29.70559464 -5.1D-04 0.00305 0.00131 0.09034 0.16911 137.2 + + + Limiting step in negative mode 1 eval=-4.0D-04 grad= 1.4D-03 step=-9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 1993.3 - Time prior to 1st pass: 1993.3 + Time after variat. SCF: 137.3 + Time prior to 1st pass: 137.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7063104566 -4.62D+01 2.11D-04 7.07D-05 1997.2 - 1.06D-04 6.58D-05 - d= 0,ls=0.0,diis 2 -29.7063775853 -6.71D-05 1.81D-04 8.78D-06 2000.9 - 5.11D-05 8.50D-06 - d= 0,ls=0.0,diis 3 -29.7063856039 -8.02D-06 3.65D-05 4.62D-07 2004.7 - 1.06D-05 3.33D-07 - d= 0,ls=0.0,diis 4 -29.7063860577 -4.54D-07 3.31D-05 1.03D-07 2008.6 - 4.31D-06 4.55D-08 - d= 0,ls=0.0,diis 5 -29.7063858328 2.25D-07 2.06D-05 1.81D-07 2012.4 - 2.64D-06 7.16D-08 - d= 0,ls=0.0,diis 6 -29.7063863124 -4.80D-07 5.95D-06 8.30D-09 2016.2 - 8.74D-07 3.50D-09 + d= 0,ls=0.0,diis 1 -29.7058804910 -4.63D+01 1.89D-04 2.27D-05 137.6 + 1.17D-04 1.98D-05 + d= 0,ls=0.0,diis 2 -29.7059075812 -2.71D-05 1.28D-04 3.08D-06 137.8 + 2.47D-05 2.72D-06 + d= 0,ls=0.0,diis 3 -29.7059104862 -2.90D-06 3.78D-05 5.42D-07 138.0 + 9.86D-06 4.73D-07 + d= 0,ls=0.0,diis 4 -29.7059110632 -5.77D-07 2.80D-05 1.04D-07 138.3 + 4.71D-06 7.08D-08 + d= 0,ls=0.0,diis 5 -29.7059110023 6.09D-08 1.84D-05 1.19D-07 138.5 + 2.37D-06 4.77D-08 + d= 0,ls=0.0,diis 6 -29.7059112705 -2.68D-07 6.03D-06 1.80D-08 138.7 + 1.34D-06 8.25D-09 - Total DFT energy = -29.706386312384 - One electron energy = -71.829512332232 - Coulomb energy = 31.429519790279 - Exchange-Corr. energy = -5.834696274553 - Nuclear repulsion energy = 16.528302504122 + Total DFT energy = -29.705911270505 + One electron energy = -71.962462922224 + Coulomb energy = 31.490207043601 + Exchange-Corr. energy = -5.833462031564 + Nuclear repulsion energy = 16.599806639683 - Numeric. integr. density = 15.000008310482 + Numeric. integr. density = 15.000009115281 - Total iterative time = 22.9s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782328D+00 - MO Center= -2.7D+00, -2.3D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782793D+00 + MO Center= -2.7D+00, -1.4D-01, 1.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587336 7 Li s 119 0.436002 7 Li s + 118 0.587302 7 Li s 119 0.436036 7 Li s + 123 0.090051 7 Li s 73 0.041306 5 Li s + 131 -0.038783 7 Li s 141 -0.036494 7 Li dxx + 146 -0.036635 7 Li dzz 144 -0.035688 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782108D+00 - MO Center= 1.4D+00, -2.1D-01, -2.7D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782698D+00 + MO Center= 1.4D+00, -1.2D-01, -2.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587319 5 Li s 61 0.436025 5 Li s + 60 0.587292 5 Li s 61 0.436056 5 Li s + 65 0.089857 5 Li s 131 0.042103 7 Li s + 73 -0.039599 5 Li s 83 -0.036516 5 Li dxx + 88 -0.036494 5 Li dzz 86 -0.035684 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770489D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.769880D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587326 6 Li s 90 0.435470 6 Li s + 89 0.587321 6 Li s 90 0.435409 6 Li s + 94 0.085793 6 Li s 112 -0.039429 6 Li dxx + 117 -0.039308 6 Li dzz 115 -0.035327 6 Li dyy + 102 -0.028374 6 Li s 14 -0.026404 1 Li s + 73 0.025858 5 Li s 131 0.025913 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.751818D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.753858D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588071 1 Li s 2 0.431680 1 Li s + 1 0.588080 1 Li s 2 0.431692 1 Li s + 6 0.107144 1 Li s 14 -0.050533 1 Li s + 24 -0.047054 1 Li dxx 29 -0.047054 1 Li dzz + 27 -0.043574 1 Li dyy 10 0.040918 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.595053D-01 - MO Center= 4.8D-01, 3.4D+00, 5.0D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.617917D-01 + MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247306 3 H s 148 0.246719 8 H s - 149 0.195307 8 H s 42 0.189791 3 H s - 40 0.182234 3 H s 147 0.182726 8 H s - 14 -0.175741 1 Li s + 41 0.247604 3 H s 148 0.247186 8 H s + 149 0.197236 8 H s 42 0.188550 3 H s + 40 0.181784 3 H s 147 0.182360 8 H s + 14 -0.178266 1 Li s 73 0.083980 5 Li s + 131 0.083869 7 Li s 10 -0.035916 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.902034D-01 - MO Center= 6.5D-02, -1.2D+00, 4.3D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.894661D-01 + MO Center= 6.3D-02, -1.2D+00, 5.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.255015 4 H s 32 0.253336 2 H s - 94 0.232783 6 Li s 6 0.196912 1 Li s - 51 0.167512 4 H s 31 0.166600 2 H s + 32 0.248474 2 H s 52 0.248704 4 H s + 94 0.233319 6 Li s 6 0.198256 1 Li s + 31 0.166640 2 H s 51 0.166638 4 H s + 65 0.122075 5 Li s 123 0.122156 7 Li s + 30 0.112015 2 H s 50 0.112021 4 H s - Vector 7 Occ=1.000000D+00 E=-2.601290D-01 - MO Center= 6.5D-02, -1.3D+00, 6.3D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.607437D-01 + MO Center= 8.0D-02, -1.2D+00, 6.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.307835 2 H s 52 -0.306865 4 H s - 31 0.188170 2 H s 51 -0.187452 4 H s - 123 0.163532 7 Li s 65 -0.162692 5 Li s + 32 0.301476 2 H s 52 -0.301594 4 H s + 31 0.187653 2 H s 51 -0.187651 4 H s + 65 -0.163516 5 Li s 123 0.163598 7 Li s + 30 0.123061 2 H s 50 -0.123055 4 H s + 61 0.059721 5 Li s 119 -0.059504 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.676165D-01 - MO Center= -1.5D+00, -4.3D-01, -1.4D+00, r^2= 8.7D+00 + Vector 8 Occ=1.000000D+00 E=-1.681586D-01 + MO Center= -1.4D+00, -3.1D-01, -1.4D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.358360 1 Li s 14 0.350406 1 Li s - 102 -0.342488 6 Li s 123 0.230677 7 Li s - 65 0.227168 5 Li s 6 0.211277 1 Li s - 98 -0.194416 6 Li s + 14 0.380793 1 Li s 10 0.377249 1 Li s + 102 -0.354334 6 Li s 123 0.229326 7 Li s + 65 0.227228 5 Li s 6 0.213738 1 Li s + 98 -0.193807 6 Li s 66 -0.146849 5 Li px + 126 -0.145983 7 Li pz 94 -0.141027 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.439905D-01 - MO Center= -1.3D+00, 4.2D-02, -1.3D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.440026D-01 + MO Center= -1.3D+00, 1.7D-01, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.502688 5 Li s 131 -0.501969 7 Li s - 65 0.325223 5 Li s 123 -0.326384 7 Li s - 69 0.324307 5 Li s 127 -0.323204 7 Li s - 124 0.154729 7 Li px 68 -0.152382 5 Li pz + 73 0.495467 5 Li s 131 -0.495426 7 Li s + 69 0.332671 5 Li s 127 -0.331836 7 Li s + 65 0.329002 5 Li s 123 -0.329492 7 Li s + 124 0.150137 7 Li px 68 -0.147880 5 Li pz + 66 -0.130846 5 Li px 33 0.129689 2 H s - Vector 10 Occ=0.000000D+00 E=-1.302615D-01 - MO Center= 6.4D-01, -2.5D-01, 6.1D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.302792D-01 + MO Center= 5.6D-01, -1.4D-01, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.728786 6 Li s 69 0.303025 5 Li s - 127 0.298562 7 Li s 94 0.249781 6 Li s - 6 -0.237276 1 Li s 131 -0.171385 7 Li s - 73 -0.167551 5 Li s 70 0.165190 5 Li px - 98 0.164704 6 Li s 130 0.163344 7 Li pz + 102 0.745501 6 Li s 69 0.296533 5 Li s + 127 0.294689 7 Li s 6 -0.247918 1 Li s + 94 0.233887 6 Li s 14 -0.179434 1 Li s + 70 0.172751 5 Li px 130 0.172296 7 Li pz + 99 0.159582 6 Li px 131 -0.159756 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.212015D-01 - MO Center= -1.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.207350D-01 + MO Center= -2.4D-01, -2.4D+00, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.156306 1 Li s 73 -1.045957 5 Li s - 131 -1.048109 7 Li s 98 0.435540 6 Li s - 16 0.263651 1 Li py 10 0.215472 1 Li s - 33 -0.204410 2 H s 53 -0.202198 4 H s - 102 0.201864 6 Li s 76 -0.181461 5 Li pz + 14 2.217850 1 Li s 73 -1.045508 5 Li s + 131 -1.047624 7 Li s 98 0.398495 6 Li s + 16 0.270120 1 Li py 10 0.192533 1 Li s + 33 -0.193073 2 H s 53 -0.191858 4 H s + 76 -0.179253 5 Li pz 132 -0.177274 7 Li px - Vector 12 Occ=0.000000D+00 E=-1.142854D-01 - MO Center= 4.4D-01, -6.8D-01, 4.2D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.144087D-01 + MO Center= 5.6D-01, -6.3D-01, 5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.602255 6 Li s 14 -0.791237 1 Li s - 73 -0.418340 5 Li s 131 -0.413297 7 Li s - 99 0.275358 6 Li px 101 0.271791 6 Li pz - 10 0.248751 1 Li s 94 0.242226 6 Li s - 103 -0.212474 6 Li px 105 -0.208917 6 Li pz + 102 1.727876 6 Li s 14 -0.743548 1 Li s + 73 -0.493424 5 Li s 131 -0.488795 7 Li s + 99 0.269973 6 Li px 101 0.267007 6 Li pz + 10 0.264903 1 Li s 94 0.251281 6 Li s + 103 -0.230527 6 Li px 98 0.225923 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.119114D-01 - MO Center= 2.6D-01, -1.6D-01, 2.7D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.121338D-01 + MO Center= 2.6D-01, -9.4D-02, 2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.833318 5 Li s 131 -1.827152 7 Li s - 17 0.553705 1 Li pz 15 -0.547931 1 Li px - 53 -0.438218 4 H s 33 0.434602 2 H s - 70 0.342817 5 Li px 130 -0.341756 7 Li pz - 76 0.278942 5 Li pz 132 -0.275070 7 Li px + 73 1.744659 5 Li s 131 -1.744572 7 Li s + 17 0.517581 1 Li pz 15 -0.511380 1 Li px + 33 0.420624 2 H s 53 -0.422584 4 H s + 70 0.348576 5 Li px 130 -0.347902 7 Li pz + 76 0.263140 5 Li pz 132 -0.260457 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.353381D-02 - MO Center= -5.8D-01, -1.4D+00, -5.5D-01, r^2= 2.9D+01 + Vector 14 Occ=0.000000D+00 E=-9.325403D-02 + MO Center= -4.8D-01, -1.4D+00, -6.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.439996 5 Li py 129 -0.441743 7 Li py - 53 0.234996 4 H s 33 -0.232649 2 H s - 133 -0.227936 7 Li py 75 0.225168 5 Li py - 99 -0.212258 6 Li px 101 0.212976 6 Li pz + 71 0.455153 5 Li py 129 -0.432757 7 Li py + 75 0.243230 5 Li py 53 0.240224 4 H s + 33 -0.228867 2 H s 133 -0.227856 7 Li py + 101 0.212996 6 Li pz 99 -0.206576 6 Li px + 102 -0.163974 6 Li s 14 0.155696 1 Li s - Vector 15 Occ=0.000000D+00 E=-9.277891D-02 - MO Center= 6.8D-01, -5.4D-01, 6.4D-01, r^2= 2.5D+01 + Vector 15 Occ=0.000000D+00 E=-9.317287D-02 + MO Center= 5.9D-01, -5.2D-01, 7.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.400052 6 Li s 14 2.314372 1 Li s - 150 -0.676747 8 H s 43 0.655202 3 H s - 100 -0.579647 6 Li py 104 -0.520510 6 Li py - 15 0.406396 1 Li px 17 0.404445 1 Li pz - 103 0.384244 6 Li px 105 0.376177 6 Li pz + 14 2.495946 1 Li s 102 -2.437797 6 Li s + 150 -0.720765 8 H s 43 0.680264 3 H s + 100 -0.568863 6 Li py 104 -0.524706 6 Li py + 15 0.424049 1 Li px 17 0.404944 1 Li pz + 103 0.388059 6 Li px 105 0.377435 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.262916D-02 - MO Center= -1.3D-01, 6.5D-01, -1.2D-01, r^2= 3.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.297195D-02 + MO Center= -1.0D-01, 9.6D-01, -9.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.529694 1 Li s 98 -0.516190 6 Li s - 73 0.497092 5 Li s 131 0.497246 7 Li s - 69 -0.466096 5 Li s 127 -0.468398 7 Li s - 150 0.462767 8 H s 16 -0.421248 1 Li py - 12 -0.385219 1 Li py 43 -0.362990 3 H s + 73 0.590633 5 Li s 131 0.589166 7 Li s + 10 0.561495 1 Li s 127 -0.543310 7 Li s + 150 0.544964 8 H s 69 -0.540547 5 Li s + 98 -0.506987 6 Li s 16 -0.461177 1 Li py + 12 -0.416578 1 Li py 43 -0.401396 3 H s - Vector 17 Occ=0.000000D+00 E=-7.879846D-02 - MO Center= -3.4D-01, -6.4D-01, -3.1D-01, r^2= 4.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.886508D-02 + MO Center= -3.4D-01, -7.5D-01, -3.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.315572 1 Li s 33 -0.954201 2 H s - 53 -0.939080 4 H s 69 0.750446 5 Li s - 127 0.748050 7 Li s 73 -0.713494 5 Li s - 131 -0.684926 7 Li s 128 0.604150 7 Li px - 72 0.593896 5 Li pz 16 0.504293 1 Li py + 14 1.946796 1 Li s 33 -0.975482 2 H s + 53 -0.968842 4 H s 73 -0.929649 5 Li s + 131 -0.914172 7 Li s 69 0.715851 5 Li s + 127 0.716169 7 Li s 128 0.616560 7 Li px + 72 0.608789 5 Li pz 16 0.470798 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.492159D-02 - MO Center= 7.0D-01, -8.9D-01, 6.7D-01, r^2= 3.8D+01 + Vector 18 Occ=0.000000D+00 E=-7.478854D-02 + MO Center= 7.0D-01, -8.5D-01, 6.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.448855 4 H s 33 1.431920 2 H s - 101 -0.756597 6 Li pz 99 0.742345 6 Li px - 105 -0.621483 6 Li pz 103 0.609584 6 Li px - 72 0.562966 5 Li pz 128 -0.543392 7 Li px - 69 0.500244 5 Li s 73 -0.483558 5 Li s + 53 -1.452651 4 H s 33 1.445112 2 H s + 101 -0.753637 6 Li pz 99 0.740857 6 Li px + 72 0.586607 5 Li pz 105 -0.587959 6 Li pz + 103 0.580872 6 Li px 128 -0.572805 7 Li px + 69 0.525762 5 Li s 127 -0.511210 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.200775D-02 - MO Center= -8.5D-01, -1.5D+00, -8.6D-01, r^2= 4.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.220441D-02 + MO Center= -9.1D-01, -1.5D+00, -9.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.266225 1 Li s 102 -5.897138 6 Li s - 73 -2.531299 5 Li s 131 -2.524452 7 Li s - 98 0.886722 6 Li s 103 0.863551 6 Li px - 105 0.858981 6 Li pz 15 0.798286 1 Li px - 16 0.783205 1 Li py 17 0.780999 1 Li pz + 14 11.819365 1 Li s 102 -5.847350 6 Li s + 73 -2.843658 5 Li s 131 -2.846058 7 Li s + 98 0.932423 6 Li s 103 0.872144 6 Li px + 105 0.866718 6 Li pz 15 0.841571 1 Li px + 17 0.829366 1 Li pz 16 0.792714 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.056850D-02 - MO Center= -1.3D+00, 3.9D-01, -1.3D+00, r^2= 4.5D+01 + Vector 20 Occ=0.000000D+00 E=-7.072097D-02 + MO Center= -1.4D+00, 5.8D-01, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.378713 5 Li s 131 4.381113 7 Li s - 102 -3.872815 6 Li s 14 -3.834288 1 Li s - 104 -0.939111 6 Li py 43 0.889728 3 H s - 98 -0.844660 6 Li s 76 0.829260 5 Li pz - 132 0.820471 7 Li px 150 -0.803640 8 H s + 102 -4.199917 6 Li s 73 4.159230 5 Li s + 131 4.162892 7 Li s 14 -3.033563 1 Li s + 104 -0.973055 6 Li py 43 0.911657 3 H s + 98 -0.850418 6 Li s 150 -0.834635 8 H s + 76 0.809313 5 Li pz 132 0.801392 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.641179D-02 - MO Center= 2.5D-01, -1.9D+00, 1.9D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.617924D-02 + MO Center= 6.7D-02, -1.9D+00, 2.3D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.894148 6 Li s 14 -1.777583 1 Li s - 104 0.727513 6 Li py 150 0.708180 8 H s - 98 -0.604602 6 Li s 11 0.585086 1 Li px - 13 0.578571 1 Li pz 43 -0.574853 3 H s - 74 -0.570162 5 Li px 134 -0.539207 7 Li pz + 102 3.113997 6 Li s 14 -2.495927 1 Li s + 104 0.762429 6 Li py 150 0.695322 8 H s + 74 -0.624995 5 Li px 134 -0.599493 7 Li pz + 11 0.569267 1 Li px 13 0.564195 1 Li pz + 16 -0.565516 1 Li py 43 -0.551431 3 H s - Vector 22 Occ=0.000000D+00 E=-6.550898D-02 - MO Center= -2.2D+00, 1.4D+00, -2.2D+00, r^2= 5.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.550677D-02 + MO Center= -2.2D+00, 1.5D+00, -2.1D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.222692 5 Li s 131 -2.204464 7 Li s - 69 -1.405214 5 Li s 127 1.409018 7 Li s - 134 0.734173 7 Li pz 74 -0.726246 5 Li px - 75 0.333549 5 Li py 133 -0.330924 7 Li py - 71 0.308594 5 Li py 129 -0.302819 7 Li py + 73 2.363012 5 Li s 131 -2.356273 7 Li s + 69 -1.423990 5 Li s 127 1.424989 7 Li s + 134 0.816861 7 Li pz 74 -0.810229 5 Li px + 71 0.335741 5 Li py 129 -0.331496 7 Li py + 75 0.313043 5 Li py 133 -0.312975 7 Li py - Vector 23 Occ=0.000000D+00 E=-6.321670D-02 - MO Center= 2.2D-01, 6.1D-01, 2.4D-01, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.305204D-02 + MO Center= 3.4D-01, 6.9D-01, 3.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.375153 6 Li pz 103 1.345701 6 Li px - 17 1.231857 1 Li pz 15 -1.218512 1 Li px - 132 1.077361 7 Li px 76 -1.065847 5 Li pz - 74 -0.913212 5 Li px 134 0.904211 7 Li pz - 131 0.812983 7 Li s 73 -0.803435 5 Li s + 105 -1.386385 6 Li pz 103 1.363979 6 Li px + 17 1.236296 1 Li pz 15 -1.219607 1 Li px + 76 -1.083048 5 Li pz 132 1.085331 7 Li px + 73 -0.988155 5 Li s 131 0.946199 7 Li s + 134 0.859588 7 Li pz 74 -0.852710 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.006334D-02 - MO Center= -8.0D-01, 1.1D+00, -8.2D-01, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.007788D-02 + MO Center= -7.5D-01, 1.0D+00, -7.7D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.086304 1 Li s 73 -7.686944 5 Li s - 131 -7.656986 7 Li s 10 4.007920 1 Li s - 76 -1.985295 5 Li pz 132 -1.952666 7 Li px - 134 1.718343 7 Li pz 74 1.695369 5 Li px - 16 1.422987 1 Li py 69 -1.410738 5 Li s + 14 12.972250 1 Li s 73 -6.962890 5 Li s + 131 -6.955722 7 Li s 10 4.164706 1 Li s + 76 -1.865083 5 Li pz 132 -1.850566 7 Li px + 134 1.554453 7 Li pz 74 1.537297 5 Li px + 69 -1.495721 5 Li s 127 -1.487426 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.789545D-02 - MO Center= 6.6D-01, -1.8D+00, 6.4D-01, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.773065D-02 + MO Center= 7.9D-01, -1.6D+00, 7.6D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.318657 1 Li s 73 -6.791674 5 Li s - 131 -6.791581 7 Li s 102 3.182877 6 Li s - 16 1.721553 1 Li py 134 1.356925 7 Li pz - 74 1.331918 5 Li px 98 -1.332146 6 Li s - 15 -1.062498 1 Li px 17 -1.013010 1 Li pz + 14 10.011989 1 Li s 73 -7.017363 5 Li s + 131 -7.019523 7 Li s 102 4.034549 6 Li s + 16 1.800217 1 Li py 98 -1.450315 6 Li s + 134 1.363704 7 Li pz 74 1.341512 5 Li px + 15 -1.014764 1 Li px 17 -0.978667 1 Li pz - Vector 26 Occ=0.000000D+00 E=-5.510821D-02 - MO Center= -3.6D-01, -3.9D-01, -3.5D-01, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.487308D-02 + MO Center= -2.8D-01, -3.2D-01, -2.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.905775 6 Li s 14 -10.431793 1 Li s - 131 -6.171060 7 Li s 73 -6.084200 5 Li s - 103 -4.065783 6 Li px 105 -4.034659 6 Li pz - 15 -3.426780 1 Li px 17 -3.276290 1 Li pz - 10 -2.775262 1 Li s 98 2.522554 6 Li s + 102 22.858741 6 Li s 14 -10.888192 1 Li s + 131 -5.963346 7 Li s 73 -5.814168 5 Li s + 103 -4.025669 6 Li px 105 -4.004225 6 Li pz + 15 -3.390367 1 Li px 17 -3.203096 1 Li pz + 10 -2.788656 1 Li s 98 2.649227 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.359945D-02 - MO Center= -1.1D+00, -3.0D+00, -1.1D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.345024D-02 + MO Center= -1.1D+00, -2.9D+00, -1.1D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.955273 1 Li pz 15 4.799781 1 Li px - 73 -4.793534 5 Li s 131 4.541939 7 Li s - 103 -1.740314 6 Li px 105 1.663875 6 Li pz - 132 -0.899485 7 Li px 76 0.843452 5 Li pz - 74 0.791964 5 Li px 134 -0.738881 7 Li pz + 17 -4.796398 1 Li pz 73 -4.642206 5 Li s + 15 4.615846 1 Li px 131 4.370818 7 Li s + 103 -1.713359 6 Li px 105 1.600184 6 Li pz + 132 -0.875243 7 Li px 76 0.814699 5 Li pz + 74 0.759038 5 Li px 72 0.715041 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.904696D-02 - MO Center= -1.8D-01, -1.4D+00, -1.4D-01, r^2= 7.5D+01 + Vector 28 Occ=0.000000D+00 E=-4.796618D-02 + MO Center= -2.6D-01, -1.4D+00, -1.6D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.905453 1 Li pz 15 1.885686 1 Li px - 133 -1.330957 7 Li py 75 1.287770 5 Li py - 76 1.006477 5 Li pz 132 -0.978991 7 Li px - 73 -0.737901 5 Li s 134 0.739804 7 Li pz - 74 -0.719976 5 Li px 131 0.716821 7 Li s + 17 -1.897705 1 Li pz 15 1.854700 1 Li px + 133 -1.389759 7 Li py 75 1.294945 5 Li py + 131 1.057538 7 Li s 76 1.005377 5 Li pz + 73 -0.942080 5 Li s 132 -0.915194 7 Li px + 134 0.701175 7 Li pz 74 -0.672253 5 Li px - Vector 29 Occ=0.000000D+00 E=-4.777842D-02 - MO Center= 1.1D-01, -1.3D+00, 7.8D-02, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.773164D-02 + MO Center= 3.6D-01, -1.4D+00, 2.5D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.122242 6 Li s 73 -4.195542 5 Li s - 131 -4.059745 7 Li s 132 -1.625583 7 Li px - 76 -1.591937 5 Li pz 98 1.267622 6 Li s - 103 -1.188710 6 Li px 105 -1.164089 6 Li pz - 75 1.138034 5 Li py 133 1.080506 7 Li py + 102 6.794399 6 Li s 73 -3.039320 5 Li s + 131 -2.873602 7 Li s 132 -1.355038 7 Li px + 76 -1.272810 5 Li pz 75 1.217660 5 Li py + 98 1.183971 6 Li s 104 -1.097636 6 Li py + 133 1.102004 7 Li py 14 -1.070926 1 Li s - Vector 30 Occ=0.000000D+00 E=-4.545974D-02 - MO Center= -1.0D+00, -2.3D+00, -1.0D+00, r^2= 6.4D+01 + Vector 30 Occ=0.000000D+00 E=-4.524961D-02 + MO Center= -1.3D+00, -2.3D+00, -1.3D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.185911 1 Li s 73 -9.013603 5 Li s - 131 -9.049152 7 Li s 102 -6.274029 6 Li s - 16 4.945172 1 Li py 17 3.405961 1 Li pz - 15 3.388910 1 Li px 76 -1.869644 5 Li pz - 132 -1.840719 7 Li px 10 1.466956 1 Li s + 14 23.238431 1 Li s 73 -9.294566 5 Li s + 131 -9.332377 7 Li s 16 4.779393 1 Li py + 102 -3.766614 6 Li s 15 3.221562 1 Li px + 17 3.231611 1 Li pz 76 -1.973445 5 Li pz + 132 -1.950479 7 Li px 10 1.260676 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.779945D-02 - MO Center= -4.0D-01, -1.4D+00, -3.8D-01, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.776515D-02 + MO Center= -4.1D-01, -1.3D+00, -4.2D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 34.647689 5 Li s 131 -34.313594 7 Li s - 17 13.034676 1 Li pz 15 -12.860733 1 Li px - 74 -5.499058 5 Li px 134 5.523849 7 Li pz - 75 -4.753937 5 Li py 133 4.684256 7 Li py - 76 3.372544 5 Li pz 132 -3.243245 7 Li px + 73 31.577301 5 Li s 131 -31.545031 7 Li s + 17 11.805402 1 Li pz 15 -11.628156 1 Li px + 134 5.239733 7 Li pz 74 -5.190549 5 Li px + 75 -4.347257 5 Li py 133 4.309680 7 Li py + 69 2.987391 5 Li s 127 -2.984827 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.615358D-02 - MO Center= 4.8D-01, -1.8D+00, 4.9D-01, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.550220D-02 + MO Center= 5.4D-01, -1.9D+00, 5.5D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.774087 6 Li s 131 -13.416882 7 Li s - 73 -12.466716 5 Li s 14 11.201167 1 Li s - 132 -3.783133 7 Li px 76 -3.680688 5 Li pz - 104 3.100094 6 Li py 103 -2.071310 6 Li px - 105 -2.009980 6 Li pz 10 1.761188 1 Li s + 14 16.231989 1 Li s 131 -15.825724 7 Li s + 73 -15.614939 5 Li s 102 15.484426 6 Li s + 76 -3.952175 5 Li pz 132 -3.960312 7 Li px + 104 3.173066 6 Li py 103 -2.168778 6 Li px + 105 -2.144131 6 Li pz 75 1.907869 5 Li py - Vector 33 Occ=0.000000D+00 E=-3.364161D-02 - MO Center= -1.0D+00, -7.1D-01, -9.7D-01, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.322958D-02 + MO Center= -1.0D+00, -5.3D-01, -1.0D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.454445 1 Li s 131 -24.284994 7 Li s - 73 -24.004564 5 Li s 102 -7.800844 6 Li s - 16 7.266092 1 Li py 134 5.610615 7 Li pz - 74 5.501044 5 Li px 76 -2.618549 5 Li pz - 132 -2.576026 7 Li px 75 2.446607 5 Li py + 14 53.839576 1 Li s 131 -21.653964 7 Li s + 73 -21.474490 5 Li s 102 -9.377277 6 Li s + 16 7.034889 1 Li py 134 5.343116 7 Li pz + 74 5.277685 5 Li px 17 2.359854 1 Li pz + 15 2.301548 1 Li px 75 2.215698 5 Li py - Vector 34 Occ=0.000000D+00 E=-3.230920D-02 - MO Center= 1.7D+00, -1.7D+00, 1.6D+00, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.154797D-02 + MO Center= 1.6D+00, -1.7D+00, 1.6D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.076838 6 Li px 105 -4.084711 6 Li pz - 74 -2.529841 5 Li px 134 2.487247 7 Li pz - 17 1.737576 1 Li pz 15 -1.644401 1 Li px - 131 1.273583 7 Li s 101 1.265552 6 Li pz - 99 -1.244755 6 Li px 53 1.170081 4 H s + 103 4.172735 6 Li px 105 -4.175201 6 Li pz + 74 -2.433062 5 Li px 134 2.424548 7 Li pz + 131 1.841134 7 Li s 73 -1.821678 5 Li s + 17 1.611478 1 Li pz 15 -1.514548 1 Li px + 101 1.282120 6 Li pz 99 -1.264177 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.762991D-02 - MO Center= -7.7D-01, -1.0D+00, -5.9D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.734718D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.696146 1 Li s 102 -35.751242 6 Li s - 73 -17.285021 5 Li s 15 10.349669 1 Li px - 103 7.451108 6 Li px 17 5.506855 1 Li pz - 105 5.451259 6 Li pz 76 -3.267475 5 Li pz - 74 2.088767 5 Li px 16 1.958610 1 Li py + 14 51.125903 1 Li s 102 -32.217270 6 Li s + 73 -11.390438 5 Li s 15 8.632807 1 Li px + 17 7.393110 1 Li pz 131 -6.825659 7 Li s + 103 6.068423 6 Li px 105 5.568617 6 Li pz + 76 -2.181986 5 Li pz 10 -1.968052 1 Li s - Vector 36 Occ=0.000000D+00 E=-2.749037D-02 - MO Center= -1.2D+00, 6.3D-01, -1.4D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.692447D-02 + MO Center= -1.3D+00, 9.1D-01, -1.3D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 31.800795 7 Li s 73 -27.185721 5 Li s - 14 -16.394150 1 Li s 102 11.608624 6 Li s - 17 -9.765731 1 Li pz 132 6.466998 7 Li px - 76 -5.736974 5 Li pz 105 -5.130943 6 Li pz - 15 4.571756 1 Li px 134 -3.867393 7 Li pz + 131 -31.495853 7 Li s 73 30.351503 5 Li s + 17 7.960656 1 Li pz 15 -6.719969 1 Li px + 132 -6.404938 7 Li px 76 6.219485 5 Li pz + 133 4.006448 7 Li py 75 -3.980966 5 Li py + 134 3.934781 7 Li pz 74 -3.699157 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.395849D-02 - MO Center= 4.4D-01, -7.5D-02, 3.6D-01, r^2= 6.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.355063D-02 + MO Center= -3.3D-01, 8.5D-02, -3.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.065829 1 Li s 10 10.238367 1 Li s - 131 -7.241070 7 Li s 73 -6.984499 5 Li s - 69 -4.594463 5 Li s 127 -4.536831 7 Li s - 98 -4.292775 6 Li s 12 2.561277 1 Li py - 16 2.369613 1 Li py 130 2.049003 7 Li pz + 14 23.047548 1 Li s 102 -14.302960 6 Li s + 10 11.093913 1 Li s 131 -4.631669 7 Li s + 73 -4.395960 5 Li s 69 -4.223888 5 Li s + 127 -4.211711 7 Li s 98 -3.541724 6 Li s + 12 2.706793 1 Li py 17 2.459739 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.228459D-02 - MO Center= 7.1D-01, -8.9D-01, 6.7D-01, r^2= 6.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.222771D-02 + MO Center= 2.1D+00, -1.1D+00, 2.1D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.283358 6 Li s 73 -11.380760 5 Li s - 131 -11.139804 7 Li s 14 -9.014438 1 Li s - 103 -6.276627 6 Li px 105 -6.147440 6 Li pz - 10 -5.536606 1 Li s 33 3.115016 2 H s - 53 3.120669 4 H s 76 -2.969947 5 Li pz + 102 35.755786 6 Li s 14 -15.012880 1 Li s + 73 -10.116343 5 Li s 131 -10.001765 7 Li s + 103 -7.093113 6 Li px 105 -6.961480 6 Li pz + 33 3.094705 2 H s 53 3.102666 4 H s + 15 -2.428062 1 Li px 17 -2.438840 1 Li pz - Vector 39 Occ=0.000000D+00 E=-1.850037D-02 - MO Center= -2.9D-01, 1.3D+00, -2.8D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.849547D-02 + MO Center= -2.1D-01, 1.5D+00, -2.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.713166 5 Li s 131 -17.737463 7 Li s - 17 8.037635 1 Li pz 15 -7.781241 1 Li px - 127 5.690497 7 Li s 69 -5.641136 5 Li s - 13 -3.789943 1 Li pz 11 3.749657 1 Li px - 75 -3.440690 5 Li py 133 3.401828 7 Li py + 131 -18.673252 7 Li s 73 18.513082 5 Li s + 17 8.316591 1 Li pz 15 -8.073699 1 Li px + 127 5.412573 7 Li s 69 -5.380235 5 Li s + 75 -3.611760 5 Li py 13 -3.575090 1 Li pz + 133 3.583417 7 Li py 11 3.545674 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.785434D-02 - MO Center= 7.9D-01, 4.7D-02, 7.7D-01, r^2= 4.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.775489D-02 + MO Center= 1.0D+00, 7.6D-02, 1.0D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.952481 1 Li s 102 -30.102678 6 Li s - 98 -8.022852 6 Li s 15 4.466405 1 Li px - 17 4.184451 1 Li pz 103 4.195432 6 Li px - 105 4.195195 6 Li pz 16 3.521317 1 Li py - 73 -3.519425 5 Li s 99 3.454666 6 Li px + 14 45.783658 1 Li s 102 -31.027477 6 Li s + 98 -8.131608 6 Li s 73 -7.506695 5 Li s + 131 -7.273492 7 Li s 15 4.954522 1 Li px + 17 4.727002 1 Li pz 16 4.662521 1 Li py + 103 4.395133 6 Li px 105 4.381764 6 Li pz - Vector 41 Occ=0.000000D+00 E=-1.637328D-02 - MO Center= -1.1D-01, 6.3D-01, -1.1D-01, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.588888D-02 + MO Center= -5.3D-01, 4.3D-01, -5.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.224238 1 Li s 73 -14.187090 5 Li s - 131 -14.114627 7 Li s 16 4.744060 1 Li py - 134 3.015579 7 Li pz 74 2.985910 5 Li px - 102 -2.689174 6 Li s 76 -2.278301 5 Li pz - 132 -2.218983 7 Li px 43 1.643804 3 H s + 14 17.656044 1 Li s 73 -13.726628 5 Li s + 131 -13.593693 7 Li s 102 8.938981 6 Li s + 16 3.754745 1 Li py 134 2.522182 7 Li pz + 74 2.500310 5 Li px 43 2.448190 3 H s + 76 -2.440046 5 Li pz 132 -2.382673 7 Li px - Vector 42 Occ=0.000000D+00 E= 1.571387D-03 - MO Center= -4.1D-01, -1.8D+00, -4.2D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 1.407693D-03 + MO Center= -4.5D-01, -1.8D+00, -4.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.646600 7 Li s 73 16.520461 5 Li s - 17 8.388160 1 Li pz 15 -8.192103 1 Li px - 75 -2.739827 5 Li py 133 2.753393 7 Li py - 134 2.080785 7 Li pz 74 -2.037373 5 Li px - 53 2.012119 4 H s 33 -1.994001 2 H s + 131 -15.577828 7 Li s 73 15.496718 5 Li s + 17 7.911189 1 Li pz 15 -7.723347 1 Li px + 75 -2.612175 5 Li py 133 2.621196 7 Li py + 33 -1.988889 2 H s 53 1.990264 4 H s + 134 1.933732 7 Li pz 74 -1.900089 5 Li px - Vector 43 Occ=0.000000D+00 E= 4.171216D-03 - MO Center= -3.1D-01, -4.8D-01, -2.9D-01, r^2= 4.1D+01 + Vector 43 Occ=0.000000D+00 E= 3.821660D-03 + MO Center= -2.8D-01, -5.9D-01, -2.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.548192 6 Li s 14 -4.422201 1 Li s - 10 4.222402 1 Li s 69 -4.043969 5 Li s - 127 -4.057049 7 Li s 33 1.960080 2 H s - 53 1.947380 4 H s 128 -1.732351 7 Li px - 72 -1.701524 5 Li pz 98 -1.645703 6 Li s + 10 5.369219 1 Li s 102 5.255683 6 Li s + 69 -4.381326 5 Li s 127 -4.388042 7 Li s + 98 -2.243503 6 Li s 53 2.036395 4 H s + 33 2.025209 2 H s 131 -1.771540 7 Li s + 16 1.734743 1 Li py 128 -1.722877 7 Li px - Vector 44 Occ=0.000000D+00 E= 7.372959D-03 - MO Center= 1.6D-01, -1.4D+00, 1.5D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 6.857451D-03 + MO Center= 4.1D-02, -1.0D+00, 4.7D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.632870 1 Li s 73 -17.606786 5 Li s - 131 -17.421902 7 Li s 102 8.976866 6 Li s - 98 -6.923189 6 Li s 10 5.728696 1 Li s - 16 3.873175 1 Li py 76 -3.526646 5 Li pz - 132 -3.485061 7 Li px 69 -3.247404 5 Li s + 14 29.100716 1 Li s 73 -17.171973 5 Li s + 131 -17.059391 7 Li s 102 6.409098 6 Li s + 98 -5.977389 6 Li s 10 5.407431 1 Li s + 16 3.582568 1 Li py 76 -3.431148 5 Li pz + 132 -3.394769 7 Li px 69 -2.810926 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.241628D-02 - MO Center= -9.7D-01, -1.4D+00, -9.7D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.216534D-02 + MO Center= -9.5D-01, -1.2D+00, -9.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.347641 1 Li px 69 -1.350015 5 Li s - 13 -1.252398 1 Li pz 127 1.159439 7 Li s - 72 -1.144036 5 Li pz 128 1.079896 7 Li px - 105 -1.061513 6 Li pz 15 -0.927263 1 Li px - 103 0.867147 6 Li px 17 0.788302 1 Li pz + 69 -1.408722 5 Li s 127 1.334084 7 Li s + 11 1.287773 1 Li px 13 -1.256970 1 Li pz + 72 -1.160801 5 Li pz 128 1.121104 7 Li px + 105 -0.995556 6 Li pz 15 -0.974267 1 Li px + 17 0.899353 1 Li pz 103 0.884245 6 Li px - Vector 46 Occ=0.000000D+00 E= 1.403756D-02 - MO Center= 2.0D-01, 7.7D-01, 1.9D-01, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.425398D-02 + MO Center= -2.4D-01, -1.6D+00, -4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.066543 1 Li s 73 -8.085432 5 Li s - 10 -7.893674 1 Li s 131 -7.464529 7 Li s - 102 -5.293518 6 Li s 98 3.529757 6 Li s - 69 3.035879 5 Li s 127 2.958227 7 Li s - 15 2.405136 1 Li px 17 2.270446 1 Li pz + 73 10.355595 5 Li s 131 -8.269345 7 Li s + 33 -6.024277 2 H s 53 6.027711 4 H s + 14 -2.489609 1 Li s 69 -2.490267 5 Li s + 76 2.074524 5 Li pz 13 1.794839 1 Li pz + 15 -1.755560 1 Li px 103 -1.680294 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.577192D-02 - MO Center= -3.1D-01, -1.6D+00, -3.0D-01, r^2= 2.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.450488D-02 + MO Center= 1.2D-01, 6.2D-01, 2.8D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.992263 7 Li s 73 10.691603 5 Li s - 53 6.499445 4 H s 33 -6.465901 2 H s - 127 2.420259 7 Li s 69 -2.357824 5 Li s - 17 2.068019 1 Li pz 132 -2.076821 7 Li px - 76 2.011845 5 Li pz 15 -1.960109 1 Li px + 14 17.123969 1 Li s 131 -8.749984 7 Li s + 10 -8.440434 1 Li s 73 -6.288304 5 Li s + 98 3.455469 6 Li s 127 3.402893 7 Li s + 69 2.820815 5 Li s 102 -2.823335 6 Li s + 11 -2.356004 1 Li px 17 2.312619 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.094436D-02 - MO Center= -1.1D+00, -6.3D-01, -1.1D+00, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.134079D-02 + MO Center= -1.1D+00, -5.6D-01, -1.1D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.666362 1 Li s 131 -7.040205 7 Li s - 73 -6.908892 5 Li s 98 -3.241411 6 Li s - 16 2.943765 1 Li py 17 2.729253 1 Li pz - 15 2.711479 1 Li px 10 -2.638551 1 Li s - 132 -1.902227 7 Li px 76 -1.889998 5 Li pz + 14 15.190078 1 Li s 131 -6.717096 7 Li s + 73 -6.615190 5 Li s 98 -3.220585 6 Li s + 16 2.809647 1 Li py 15 2.747925 1 Li px + 17 2.750638 1 Li pz 69 -2.208767 5 Li s + 127 -2.191850 7 Li s 10 -1.880524 1 Li s - Vector 49 Occ=0.000000D+00 E= 2.753211D-02 - MO Center= -4.4D-01, -8.3D-01, 6.6D-01, r^2= 3.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.767806D-02 + MO Center= 9.4D-02, -7.7D-01, 2.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.477700 6 Li s 14 -8.462638 1 Li s - 131 -5.962849 7 Li s 98 -4.874019 6 Li s - 103 -3.808437 6 Li px 73 3.718117 5 Li s - 127 3.264708 7 Li s 99 2.802374 6 Li px - 15 -1.952757 1 Li px 132 -1.783934 7 Li px + 131 -6.215194 7 Li s 73 6.016217 5 Li s + 103 -2.626335 6 Li px 105 2.362031 6 Li pz + 127 2.332227 7 Li s 69 -2.086834 5 Li s + 99 2.043018 6 Li px 101 -1.899295 6 Li pz + 132 -1.734747 7 Li px 76 1.651415 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.755515D-02 - MO Center= 6.7D-01, -8.7D-01, -3.9D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.780557D-02 + MO Center= 3.4D-01, -8.6D-01, 2.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.413321 6 Li s 14 -17.076177 1 Li s - 98 -10.089760 6 Li s 73 -4.686171 5 Li s - 105 -4.464572 6 Li pz 69 3.910063 5 Li s - 10 3.281940 1 Li s 17 -3.080430 1 Li pz - 101 3.008423 6 Li pz 15 -2.628874 1 Li px + 102 23.821723 6 Li s 14 -17.539878 1 Li s + 98 -12.253002 6 Li s 10 4.407694 1 Li s + 105 -3.909465 6 Li pz 103 -3.797254 6 Li px + 73 -3.452017 5 Li s 69 3.132281 5 Li s + 131 -3.113869 7 Li s 15 -3.003826 1 Li px - Vector 51 Occ=0.000000D+00 E= 3.478266D-02 - MO Center= -3.8D-01, -6.2D-01, -3.5D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.515038D-02 + MO Center= -4.1D-01, -5.2D-01, -3.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.504602 6 Li s 131 -3.671389 7 Li s - 10 -3.552021 1 Li s 73 -3.037455 5 Li s - 33 2.960627 2 H s 53 2.933130 4 H s - 98 2.684761 6 Li s 100 2.000559 6 Li py - 43 1.818451 3 H s 72 -1.698857 5 Li pz + 102 4.439085 6 Li s 10 -3.765512 1 Li s + 131 -3.575171 7 Li s 33 3.524358 2 H s + 53 3.503838 4 H s 73 -3.131602 5 Li s + 98 2.345645 6 Li s 14 2.210476 1 Li s + 100 1.959694 6 Li py 43 1.808224 3 H s - Vector 52 Occ=0.000000D+00 E= 3.780863D-02 - MO Center= -6.9D-01, -2.2D-01, -7.0D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.723560D-02 + MO Center= -6.8D-01, -9.7D-02, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.111328 5 Li s 131 -27.864625 7 Li s - 17 8.741022 1 Li pz 15 -8.629908 1 Li px - 69 -4.283541 5 Li s 127 4.302620 7 Li s - 74 -3.923930 5 Li px 134 3.939026 7 Li pz - 76 3.764380 5 Li pz 132 -3.703935 7 Li px + 73 27.934583 5 Li s 131 -27.854744 7 Li s + 17 8.456775 1 Li pz 15 -8.325999 1 Li px + 69 -4.308209 5 Li s 127 4.328620 7 Li s + 134 4.022878 7 Li pz 74 -3.974446 5 Li px + 76 3.723644 5 Li pz 132 -3.680237 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.104475D-02 - MO Center= -4.7D-01, -2.0D+00, -4.5D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.063590D-02 + MO Center= -3.5D-01, -1.9D+00, -3.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.566275 1 Li s 102 -14.088332 6 Li s - 131 -13.962933 7 Li s 73 -13.630602 5 Li s - 10 -4.588188 1 Li s 33 4.155024 2 H s - 53 4.127954 4 H s 16 3.584541 1 Li py - 17 3.433031 1 Li pz 15 3.374407 1 Li px + 14 41.026441 1 Li s 102 -13.819253 6 Li s + 131 -13.226543 7 Li s 73 -13.108882 5 Li s + 10 -4.457933 1 Li s 33 3.768572 2 H s + 53 3.747838 4 H s 15 3.483116 1 Li px + 17 3.474388 1 Li pz 16 3.260021 1 Li py - Vector 54 Occ=0.000000D+00 E= 5.045099D-02 - MO Center= -5.5D-01, -1.4D+00, -5.4D-01, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.940798D-02 + MO Center= -6.2D-01, -1.3D+00, -6.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.056890 1 Li s 10 -11.342422 1 Li s - 73 -11.288457 5 Li s 131 -11.276870 7 Li s - 69 5.020007 5 Li s 127 5.006000 7 Li s - 53 -4.010546 4 H s 33 -3.982419 2 H s - 16 3.106147 1 Li py 98 2.697603 6 Li s + 14 27.341845 1 Li s 73 -11.863556 5 Li s + 131 -11.861743 7 Li s 10 -11.575695 1 Li s + 69 4.837290 5 Li s 127 4.839823 7 Li s + 16 3.365154 1 Li py 33 -3.326770 2 H s + 53 -3.336047 4 H s 102 -2.638833 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.387050D-02 - MO Center= -7.5D-01, -7.2D-01, -7.5D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.352858D-02 + MO Center= -7.2D-01, -6.5D-01, -7.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.364403 6 Li s 14 -6.572521 1 Li s - 10 -4.715328 1 Li s 98 -4.444626 6 Li s - 127 3.197862 7 Li s 12 -3.175528 1 Li py - 53 2.937591 4 H s 69 2.849466 5 Li s - 33 2.631070 2 H s 15 -1.993794 1 Li px + 14 9.536553 1 Li s 102 -8.499868 6 Li s + 10 4.400551 1 Li s 98 4.210552 6 Li s + 12 3.159277 1 Li py 127 -3.168832 7 Li s + 69 -2.985784 5 Li s 53 -2.633614 4 H s + 33 -2.465834 2 H s 15 2.172521 1 Li px - Vector 56 Occ=0.000000D+00 E= 5.763193D-02 - MO Center= 1.4D-01, -4.6D-01, 1.3D-01, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.802094D-02 + MO Center= 2.0D-01, -4.6D-01, 1.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.635163 5 Li s 131 -11.612436 7 Li s - 33 -4.732453 2 H s 53 4.425574 4 H s - 69 -4.361863 5 Li s 127 4.139327 7 Li s - 17 2.908384 1 Li pz 15 -2.740750 1 Li px - 76 2.413650 5 Li pz 132 -2.390302 7 Li px + 131 -11.695451 7 Li s 73 11.635775 5 Li s + 33 -4.693225 2 H s 53 4.535757 4 H s + 69 -4.188641 5 Li s 127 4.070142 7 Li s + 17 2.885023 1 Li pz 15 -2.761030 1 Li px + 76 2.345530 5 Li pz 132 -2.330967 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.330782D-02 - MO Center= -6.7D-01, -1.3D+00, -6.9D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.101204D-02 + MO Center= -6.8D-01, -1.1D+00, -6.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.997701 1 Li s 33 -7.627752 2 H s - 53 -7.640089 4 H s 10 4.205540 1 Li s - 102 -4.126132 6 Li s 11 2.444205 1 Li px - 127 2.371157 7 Li s 13 2.293121 1 Li pz - 69 2.284206 5 Li s 131 -2.172223 7 Li s + 33 7.692380 2 H s 53 7.708729 4 H s + 14 -6.001266 1 Li s 10 -2.843612 1 Li s + 127 -2.819664 7 Li s 69 -2.796780 5 Li s + 73 2.658127 5 Li s 131 2.662525 7 Li s + 11 -2.130555 1 Li px 98 -2.115553 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.668592D-02 - MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.543541D-02 + MO Center= -7.5D-01, -8.1D-01, -8.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.684374 5 Li s 131 -5.456903 7 Li s - 69 -5.083684 5 Li s 127 5.020339 7 Li s - 13 -3.719902 1 Li pz 11 3.601221 1 Li px - 17 3.048993 1 Li pz 15 -2.953977 1 Li px - 130 -1.863278 7 Li pz 70 1.840707 5 Li px + 73 5.909164 5 Li s 102 -5.042183 6 Li s + 69 -4.850661 5 Li s 127 4.719198 7 Li s + 131 -4.626334 7 Li s 14 3.748429 1 Li s + 11 3.725471 1 Li px 17 3.448894 1 Li pz + 13 -3.305039 1 Li pz 15 -2.330324 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.721639D-02 - MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 7.550585D-02 + MO Center= 2.5D-01, 2.5D+00, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.790512 6 Li s 14 -14.388057 1 Li s - 150 -5.407427 8 H s 43 5.347298 3 H s - 103 -3.259179 6 Li px 105 -3.237895 6 Li pz - 73 -3.209431 5 Li s 131 -3.169617 7 Li s - 98 2.843480 6 Li s 42 -2.704651 3 H s + 102 22.342909 6 Li s 14 -17.009742 1 Li s + 150 -5.147844 8 H s 43 5.095149 3 H s + 131 -3.755189 7 Li s 105 -3.570092 6 Li pz + 103 -3.445897 6 Li px 15 -3.021574 1 Li px + 10 -2.504574 1 Li s 42 -2.511189 3 H s - Vector 60 Occ=0.000000D+00 E= 9.236277D-02 - MO Center= 2.9D-01, -7.7D-01, 2.6D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.242556D-02 + MO Center= 3.0D-01, -7.7D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.348705 1 Li s 98 -6.985999 6 Li s - 10 5.493895 1 Li s 73 -5.063359 5 Li s - 131 -5.079611 7 Li s 69 -3.024980 5 Li s - 53 2.955973 4 H s 127 -2.963135 7 Li s - 33 2.939901 2 H s 99 2.159226 6 Li px + 14 11.652985 1 Li s 98 -7.268007 6 Li s + 10 6.083625 1 Li s 73 -5.082234 5 Li s + 131 -5.082977 7 Li s 69 -3.100012 5 Li s + 127 -3.082111 7 Li s 33 2.880779 2 H s + 53 2.871888 4 H s 99 2.256908 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.160064D-01 - MO Center= -5.6D-01, -4.5D-01, -5.8D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.163139D-01 + MO Center= -5.4D-01, -3.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.396774 5 Li s 131 -1.401679 7 Li s - 53 -0.957348 4 H s 32 -0.943425 2 H s - 52 0.946734 4 H s 33 0.885445 2 H s - 13 -0.678652 1 Li pz 11 0.658034 1 Li px - 83 0.527916 5 Li dxx 15 -0.521798 1 Li px + 131 -1.167670 7 Li s 73 1.158309 5 Li s + 53 -1.046024 4 H s 33 0.998432 2 H s + 52 0.964503 4 H s 32 -0.959524 2 H s + 13 -0.651948 1 Li pz 11 0.634676 1 Li px + 83 0.534428 5 Li dxx 146 -0.521472 7 Li dzz - Vector 62 Occ=0.000000D+00 E= 1.184440D-01 - MO Center= -2.7D-01, -8.5D-01, -2.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.182958D-01 + MO Center= -2.9D-01, -7.6D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.428023 1 Li s 102 -3.405229 6 Li s - 33 1.926577 2 H s 53 1.881716 4 H s - 69 -1.209756 5 Li s 127 -1.208607 7 Li s - 94 -0.867662 6 Li s 15 0.803219 1 Li px - 17 0.803512 1 Li pz 12 0.644280 1 Li py + 14 4.407233 1 Li s 102 -3.370184 6 Li s + 33 1.575195 2 H s 53 1.574265 4 H s + 69 -1.092252 5 Li s 127 -1.089877 7 Li s + 15 0.801459 1 Li px 17 0.796047 1 Li pz + 94 -0.742495 6 Li s 12 0.634486 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.304247D-01 - MO Center= 2.6D-03, -9.4D-01, 5.6D-03, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.321952D-01 + MO Center= 4.6D-03, -8.8D-01, -6.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.631634 4 H s 33 4.599918 2 H s - 13 -1.138663 1 Li pz 11 1.120275 1 Li px - 73 -0.958592 5 Li s 131 0.940421 7 Li s - 32 -0.785399 2 H s 52 0.771115 4 H s - 116 0.596290 6 Li dyz 113 -0.587624 6 Li dxy + 33 4.352399 2 H s 53 -4.334752 4 H s + 13 -1.056662 1 Li pz 11 1.042249 1 Li px + 73 -0.985180 5 Li s 131 0.982105 7 Li s + 32 -0.752663 2 H s 52 0.749718 4 H s + 116 0.596085 6 Li dyz 113 -0.587658 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.419928D-01 - MO Center= -5.4D-01, -8.4D-01, -5.4D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.407322D-01 + MO Center= -5.3D-01, -8.0D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.842276 1 Li s 98 -2.811062 6 Li s - 33 1.914159 2 H s 53 1.849086 4 H s - 69 -1.800212 5 Li s 127 -1.801232 7 Li s - 14 -1.356860 1 Li s 6 -1.017862 1 Li s - 99 0.964572 6 Li px 101 0.940043 6 Li pz + 10 4.352864 1 Li s 98 -3.095509 6 Li s + 69 -1.915538 5 Li s 127 -1.917679 7 Li s + 33 1.891306 2 H s 53 1.877165 4 H s + 14 -1.673018 1 Li s 6 -1.050914 1 Li s + 99 1.036162 6 Li px 101 1.017090 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.648628D-01 - MO Center= -6.1D-01, -4.5D-01, -6.0D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.658984D-01 + MO Center= -5.5D-01, -4.0D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.951125 5 Li s 131 2.935030 7 Li s - 33 2.713517 2 H s 53 -2.716633 4 H s - 17 -1.288550 1 Li pz 15 1.268323 1 Li px - 85 0.852188 5 Li dxz 143 -0.850912 7 Li dxz - 65 0.737533 5 Li s 123 -0.731799 7 Li s + 131 -2.644033 7 Li s 73 2.629721 5 Li s + 53 2.418362 4 H s 33 -2.374413 2 H s + 17 1.166906 1 Li pz 15 -1.150439 1 Li px + 85 -0.801812 5 Li dxz 143 0.804409 7 Li dxz + 65 -0.694776 5 Li s 123 0.680265 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.692105D-01 - MO Center= -3.4D-01, -6.6D-01, -3.9D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.690192D-01 + MO Center= -3.1D-01, -6.3D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.196265 1 Li s 98 -3.343136 6 Li s - 53 2.481835 4 H s 33 2.468002 2 H s - 102 2.075321 6 Li s 69 -2.014490 5 Li s - 127 -2.016197 7 Li s 73 -1.565923 5 Li s - 131 -1.527583 7 Li s 12 1.426250 1 Li py + 10 5.161490 1 Li s 98 -2.907923 6 Li s + 102 2.320987 6 Li s 33 2.201169 2 H s + 53 2.137793 4 H s 69 -1.969180 5 Li s + 127 -1.973526 7 Li s 73 -1.679248 5 Li s + 131 -1.587580 7 Li s 12 1.440932 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.744014D-01 - MO Center= 8.6D-02, -7.9D-01, 1.4D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.745035D-01 + MO Center= 5.6D-02, -7.0D-01, 8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.241583 7 Li s 73 1.189495 5 Li s - 116 -0.867641 6 Li dyz 113 0.847253 6 Li dxy - 142 0.756024 7 Li dxy 87 -0.740169 5 Li dyz - 145 0.731062 7 Li dyz 84 -0.711090 5 Li dxy - 17 0.631788 1 Li pz 15 -0.626233 1 Li px + 131 -1.329183 7 Li s 73 1.291794 5 Li s + 116 -0.828733 6 Li dyz 113 0.810319 6 Li dxy + 145 0.736870 7 Li dyz 84 -0.726258 5 Li dxy + 142 0.712225 7 Li dxy 87 -0.702626 5 Li dyz + 17 0.674362 1 Li pz 15 -0.670750 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.053895D-01 - MO Center= 5.8D-02, -9.7D-01, 5.2D-02, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.065248D-01 + MO Center= -1.6D-02, -1.0D+00, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.786129 1 Li s 102 3.436778 6 Li s - 98 -2.817625 6 Li s 33 2.415755 2 H s - 53 2.408060 4 H s 73 -1.993320 5 Li s - 131 -1.969248 7 Li s 69 -1.671935 5 Li s - 127 -1.635472 7 Li s 114 0.977416 6 Li dxz + 10 4.161863 1 Li s 102 2.565327 6 Li s + 98 -2.325482 6 Li s 33 2.178217 2 H s + 53 2.168858 4 H s 69 -1.870095 5 Li s + 73 -1.863858 5 Li s 127 -1.849064 7 Li s + 131 -1.853108 7 Li s 14 1.304101 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.107155D-01 - MO Center= -2.8D-02, -1.0D+00, -1.5D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.117015D-01 + MO Center= -4.9D-02, -9.4D-01, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.711959 1 Li s 33 3.320258 2 H s - 53 3.331757 4 H s 127 -2.230037 7 Li s - 69 -2.214230 5 Li s 102 -1.909227 6 Li s - 73 -1.645914 5 Li s 131 -1.648782 7 Li s - 114 1.393187 6 Li dxz 98 -1.345949 6 Li s + 14 4.793400 1 Li s 33 2.809707 2 H s + 53 2.803668 4 H s 127 -1.892677 7 Li s + 69 -1.879246 5 Li s 102 -1.710635 6 Li s + 73 -1.319878 5 Li s 131 -1.315379 7 Li s + 114 1.293038 6 Li dxz 94 -1.053453 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.177675D-01 - MO Center= -4.7D-01, -1.0D+00, -4.9D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.165738D-01 + MO Center= -5.0D-01, -9.7D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.293253 4 H s 33 2.164272 2 H s - 131 1.554608 7 Li s 73 -1.459652 5 Li s - 17 -1.155054 1 Li pz 15 1.126773 1 Li px - 69 -1.102754 5 Li s 84 -1.046651 5 Li dxy - 145 1.049745 7 Li dyz 127 1.028433 7 Li s + 53 -2.011003 4 H s 33 1.938551 2 H s + 131 1.223169 7 Li s 73 -1.168292 5 Li s + 69 -1.145029 5 Li s 127 1.116101 7 Li s + 84 -1.055798 5 Li dxy 145 1.060930 7 Li dyz + 17 -1.034712 1 Li pz 15 1.013388 1 Li px - Vector 71 Occ=0.000000D+00 E= 2.219233D-01 - MO Center= 1.9D-01, -1.1D+00, 2.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.222599D-01 + MO Center= 2.4D-01, -1.1D+00, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.131489 6 Li s 14 -2.964945 1 Li s - 10 2.229096 1 Li s 73 2.184034 5 Li s - 131 2.181476 7 Li s 127 -2.010463 7 Li s - 69 -1.940371 5 Li s 33 -1.909227 2 H s - 53 -1.908909 4 H s 102 -1.575847 6 Li s + 98 5.162344 6 Li s 14 -2.424203 1 Li s + 73 2.228583 5 Li s 131 2.229435 7 Li s + 102 -2.198282 6 Li s 10 1.929117 1 Li s + 127 -1.908524 7 Li s 69 -1.879101 5 Li s + 33 -1.844824 2 H s 53 -1.831209 4 H s - Vector 72 Occ=0.000000D+00 E= 2.444985D-01 - MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.436968D-01 + MO Center= -5.0D-01, -1.4D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.612007 2 H s 53 -2.540176 4 H s - 32 2.159102 2 H s 52 -2.137066 4 H s - 73 -1.796507 5 Li s 131 1.746046 7 Li s - 69 1.645260 5 Li s 127 -1.633645 7 Li s - 24 1.197041 1 Li dxx 29 -1.190838 1 Li dzz + 32 2.044325 2 H s 33 2.051094 2 H s + 52 -2.036152 4 H s 53 -2.020160 4 H s + 73 -1.532479 5 Li s 131 1.525976 7 Li s + 24 1.307176 1 Li dxx 29 -1.301819 1 Li dzz + 127 -1.272609 7 Li s 69 1.263816 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.478026D-01 - MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.482969D-01 + MO Center= -1.2D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.950654 1 Li s 98 -4.626420 6 Li s - 33 3.847751 2 H s 53 3.845655 4 H s - 102 -2.124771 6 Li s 6 -1.827933 1 Li s - 131 -1.322349 7 Li s 73 -1.265695 5 Li s - 99 1.246153 6 Li px 101 1.228642 6 Li pz + 14 5.137904 1 Li s 98 -4.441098 6 Li s + 33 3.533922 2 H s 53 3.515545 4 H s + 102 -2.374172 6 Li s 6 -1.789241 1 Li s + 131 -1.288400 7 Li s 73 -1.258152 5 Li s + 99 1.209080 6 Li px 101 1.194927 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.571849D-01 - MO Center= -4.3D-01, -8.4D-01, -4.1D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.568405D-01 + MO Center= -2.0D-01, -7.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.551136 5 Li s 127 -1.556126 7 Li s - 33 1.272831 2 H s 53 -1.228273 4 H s - 24 -0.876856 1 Li dxx 29 0.875576 1 Li dzz - 128 -0.811177 7 Li px 72 0.804278 5 Li pz - 113 -0.764063 6 Li dxy 116 0.762058 6 Li dyz + 127 -1.820075 7 Li s 69 1.805972 5 Li s + 33 1.534189 2 H s 53 -1.534633 4 H s + 113 -0.887628 6 Li dxy 116 0.887108 6 Li dyz + 128 -0.876633 7 Li px 72 0.866084 5 Li pz + 73 -0.849495 5 Li s 131 0.838000 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.827753D-01 - MO Center= -5.4D-01, -5.8D-01, -5.3D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.838213D-01 + MO Center= -5.6D-01, -5.7D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.642079 1 Li s 102 -4.292292 6 Li s - 73 -3.105322 5 Li s 131 -3.103923 7 Li s - 10 2.737557 1 Li s 53 -1.484782 4 H s - 33 -1.475994 2 H s 12 1.236733 1 Li py - 25 1.120499 1 Li dxy 28 1.117041 1 Li dyz + 14 11.358419 1 Li s 102 -4.405901 6 Li s + 73 -3.378653 5 Li s 131 -3.394404 7 Li s + 10 2.097605 1 Li s 12 1.175812 1 Li py + 32 1.175254 2 H s 52 1.176182 4 H s + 15 1.125616 1 Li px 33 -1.130114 2 H s - Vector 76 Occ=0.000000D+00 E= 2.865058D-01 - MO Center= 7.4D-02, -1.0D+00, 3.3D-02, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.867017D-01 + MO Center= 1.5D-02, -1.1D+00, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.253237 1 Li s 10 -5.020131 1 Li s - 53 4.239826 4 H s 33 4.191834 2 H s - 52 3.927876 4 H s 32 3.882258 2 H s - 131 -3.815030 7 Li s 73 -3.705320 5 Li s - 94 -3.136508 6 Li s 102 2.002452 6 Li s + 10 5.742777 1 Li s 14 -4.512191 1 Li s + 33 -3.772721 2 H s 53 -3.789382 4 H s + 32 -3.604753 2 H s 52 -3.621752 4 H s + 131 2.977885 7 Li s 73 2.929264 5 Li s + 94 2.502804 6 Li s 102 -2.045608 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.106110D-01 - MO Center= 1.7D-01, -1.1D+00, 1.8D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 3.114261D-01 + MO Center= 2.7D-01, -1.0D+00, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.099621 1 Li s 102 -8.814519 6 Li s - 10 -6.027240 1 Li s 94 4.554034 6 Li s - 98 4.192321 6 Li s 95 -3.468658 6 Li px - 6 -3.378741 1 Li s 97 -3.300126 6 Li pz - 7 -3.205556 1 Li px 9 -3.145534 1 Li pz + 14 9.508371 1 Li s 102 -9.202304 6 Li s + 10 -5.618266 1 Li s 94 4.894758 6 Li s + 98 4.313056 6 Li s 95 -3.713026 6 Li px + 97 -3.589302 6 Li pz 6 -3.353448 1 Li s + 7 -3.326216 1 Li px 9 -3.273328 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.166944D-01 - MO Center= -1.1D-02, -9.5D-01, -7.2D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.190260D-01 + MO Center= 2.4D-02, -9.2D-01, -1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.426359 5 Li s 131 -6.314743 7 Li s - 32 -5.294018 2 H s 52 5.317488 4 H s - 33 -4.725520 2 H s 53 4.727036 4 H s - 65 -2.915443 5 Li s 97 2.925297 6 Li pz - 95 -2.825511 6 Li px 123 2.778258 7 Li s + 73 5.911379 5 Li s 131 -5.850006 7 Li s + 32 -5.228517 2 H s 52 5.240850 4 H s + 33 -3.994508 2 H s 53 3.991992 4 H s + 97 2.806308 6 Li pz 95 -2.737805 6 Li px + 65 -2.724046 5 Li s 123 2.647454 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.430395D-01 - MO Center= -2.4D-01, -7.1D-01, -2.3D-01, r^2= 1.6D+01 + Vector 79 Occ=0.000000D+00 E= 3.358386D-01 + MO Center= -9.3D-02, 1.5D+00, -7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.585909 6 Li s 131 -4.280787 7 Li s - 73 -4.247392 5 Li s 65 3.139648 5 Li s - 123 3.155110 7 Li s 26 2.795380 1 Li dxz - 14 2.630266 1 Li s 127 2.631002 7 Li s - 69 2.600865 5 Li s 10 -2.412353 1 Li s + 14 7.555103 1 Li s 73 -4.176532 5 Li s + 131 -4.187614 7 Li s 65 2.352821 5 Li s + 123 2.354467 7 Li s 6 -1.800140 1 Li s + 127 1.794469 7 Li s 69 1.778650 5 Li s + 10 -1.660799 1 Li s 42 -1.539926 3 H s - Vector 80 Occ=0.000000D+00 E= 3.456801D-01 - MO Center= 4.3D-01, 2.2D+00, 4.4D-01, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.441231D-01 + MO Center= 2.4D-01, -1.3D-01, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.757924 1 Li s 102 -6.588685 6 Li s - 94 2.399236 6 Li s 98 2.327416 6 Li s - 73 -1.854003 5 Li s 131 -1.801250 7 Li s - 95 -1.691851 6 Li px 97 -1.668264 6 Li pz - 42 -1.594024 3 H s 149 -1.501875 8 H s + 102 8.564522 6 Li s 14 -5.630147 1 Li s + 26 2.791868 1 Li dxz 94 -2.746335 6 Li s + 98 -2.377559 6 Li s 95 1.959512 6 Li px + 97 1.951910 6 Li pz 123 1.909313 7 Li s + 65 1.890732 5 Li s 10 -1.853140 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.583014D-01 - MO Center= -3.9D-01, -1.1D-01, -4.9D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.575344D-01 + MO Center= -4.2D-01, -2.5D-02, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.643217 5 Li s 131 -9.642820 7 Li s - 9 -3.162504 1 Li pz 7 3.063935 1 Li px - 65 -2.777021 5 Li s 17 2.731712 1 Li pz - 123 2.733468 7 Li s 15 -2.674276 1 Li px - 66 2.302240 5 Li px 126 -2.296589 7 Li pz + 73 9.678335 5 Li s 131 -9.705803 7 Li s + 9 -3.038324 1 Li pz 7 2.959415 1 Li px + 65 -2.872435 5 Li s 123 2.838171 7 Li s + 17 2.670739 1 Li pz 15 -2.612956 1 Li px + 66 2.263956 5 Li px 126 -2.271524 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.635970D-01 - MO Center= -5.1D-01, 4.1D-02, -3.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.618674D-01 + MO Center= -5.5D-01, 1.4D-01, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.353685 1 Li s 102 -2.896136 6 Li s - 6 -2.266455 1 Li s 123 -1.975417 7 Li s - 10 -1.932139 1 Li s 65 -1.822200 5 Li s - 98 1.709615 6 Li s 27 1.127535 1 Li dyy - 144 1.124128 7 Li dyy 86 1.064502 5 Li dyy + 14 5.572511 1 Li s 102 -3.656109 6 Li s + 6 -2.268863 1 Li s 123 -2.132849 7 Li s + 65 -2.043706 5 Li s 10 -1.727986 1 Li s + 98 1.609495 6 Li s 144 1.173863 7 Li dyy + 86 1.138313 5 Li dyy 27 1.096216 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.701022D-01 - MO Center= -7.5D-01, -9.3D-01, -7.4D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.695490D-01 + MO Center= -7.2D-01, -8.5D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.621231 7 Li s 73 1.604279 5 Li s - 69 1.319871 5 Li s 127 -1.316654 7 Li s - 13 1.188852 1 Li pz 11 -1.177520 1 Li px - 28 0.935635 1 Li dyz 25 -0.926999 1 Li dxy - 130 0.829611 7 Li pz 70 -0.820033 5 Li px + 73 1.727446 5 Li s 131 -1.727547 7 Li s + 69 1.262626 5 Li s 127 -1.265469 7 Li s + 13 1.164790 1 Li pz 11 -1.151433 1 Li px + 130 0.862701 7 Li pz 28 0.853767 1 Li dyz + 70 -0.852209 5 Li px 25 -0.843348 1 Li dxy - Vector 84 Occ=0.000000D+00 E= 3.826962D-01 - MO Center= -2.6D-01, -8.6D-01, -1.2D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.824753D-01 + MO Center= -1.9D-01, -7.8D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.530342 1 Li s 102 -3.658158 6 Li s - 73 -2.296265 5 Li s 131 -2.232636 7 Li s - 32 1.790830 2 H s 52 1.725142 4 H s - 94 -1.601695 6 Li s 98 -1.450154 6 Li s - 124 -0.967576 7 Li px 16 0.959162 1 Li py + 14 7.084358 1 Li s 102 -3.530453 6 Li s + 32 1.785050 2 H s 52 1.751309 4 H s + 73 -1.661613 5 Li s 131 -1.637956 7 Li s + 94 -1.573682 6 Li s 98 -1.425810 6 Li s + 124 -0.970626 7 Li px 68 -0.962522 5 Li pz - Vector 85 Occ=0.000000D+00 E= 3.850680D-01 - MO Center= 1.2D-01, -7.5D-01, -2.3D-03, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.843193D-01 + MO Center= 1.2D-01, -7.3D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.095901 4 H s 33 1.088843 2 H s - 66 -0.767367 5 Li px 7 -0.758555 1 Li px - 9 0.725439 1 Li pz 126 0.701456 7 Li pz - 28 0.583399 1 Li dyz 131 -0.579432 7 Li s - 25 -0.574236 1 Li dxy 51 -0.554258 4 H s + 33 0.924616 2 H s 53 -0.888879 4 H s + 9 0.757906 1 Li pz 66 -0.756152 5 Li px + 7 -0.737525 1 Li px 28 0.725631 1 Li dyz + 126 0.726600 7 Li pz 25 -0.711548 1 Li dxy + 142 0.525007 7 Li dxy 87 -0.513267 5 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.938534D-01 - MO Center= -3.6D-01, -1.1D+00, -3.7D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.945316D-01 + MO Center= -3.7D-01, -1.2D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.534489 1 Li s 73 -2.273949 5 Li s - 94 -2.205065 6 Li s 131 -2.203081 7 Li s - 33 -1.763619 2 H s 53 -1.724392 4 H s - 115 1.514722 6 Li dyy 112 1.459986 6 Li dxx - 117 1.438583 6 Li dzz 102 1.215195 6 Li s + 14 4.138954 1 Li s 73 -2.412728 5 Li s + 131 -2.390961 7 Li s 94 -2.335379 6 Li s + 33 -1.782721 2 H s 53 -1.779864 4 H s + 115 1.566792 6 Li dyy 112 1.525013 6 Li dxx + 117 1.522299 6 Li dzz 69 1.297920 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.977144D-01 - MO Center= -7.2D-02, -2.9D-01, -1.3D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.985080D-01 + MO Center= -9.3D-02, -2.0D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.583443 7 Li s 73 1.512927 5 Li s - 7 -1.154089 1 Li px 9 1.137458 1 Li pz - 146 -1.054543 7 Li dzz 83 1.045002 5 Li dxx - 97 -1.041446 6 Li pz 123 1.041097 7 Li s - 65 -1.030786 5 Li s 126 1.031578 7 Li pz + 131 -1.641838 7 Li s 73 1.620372 5 Li s + 97 -1.050126 6 Li pz 95 1.032516 6 Li px + 123 0.988631 7 Li s 65 -0.983068 5 Li s + 146 -0.924577 7 Li dzz 83 0.914863 5 Li dxx + 7 -0.837707 1 Li px 9 0.837929 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.035282D-01 - MO Center= -3.9D-01, -6.3D-01, -3.7D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.042697D-01 + MO Center= -3.2D-01, -5.6D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.533927 1 Li s 53 -2.573129 4 H s - 33 -2.545918 2 H s 10 -2.361575 1 Li s - 102 -2.224505 6 Li s 6 -2.114657 1 Li s - 98 2.111597 6 Li s 7 -1.588660 1 Li px - 131 -1.574114 7 Li s 9 -1.495121 1 Li pz + 14 7.031942 1 Li s 102 -3.175857 6 Li s + 10 -3.129984 1 Li s 6 -2.580749 1 Li s + 33 -2.126886 2 H s 53 -2.136994 4 H s + 98 2.034448 6 Li s 131 -1.802133 7 Li s + 7 -1.715641 1 Li px 73 -1.720169 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.140511D-01 - MO Center= 5.6D-01, -8.3D-01, 5.7D-01, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.169903D-01 + MO Center= 4.5D-01, -6.8D-01, 4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.147235 1 Li s 102 -3.395543 6 Li s - 96 1.506543 6 Li py 10 -1.431539 1 Li s - 73 -1.344811 5 Li s 53 1.279933 4 H s - 131 -1.240589 7 Li s 33 1.168057 2 H s - 92 -1.075261 6 Li py 94 -1.036455 6 Li s + 14 6.460366 1 Li s 102 -2.836975 6 Li s + 73 -1.785952 5 Li s 131 -1.696556 7 Li s + 10 -1.482853 1 Li s 96 1.406195 6 Li py + 53 1.339234 4 H s 33 1.256214 2 H s + 94 -1.151853 6 Li s 98 -1.119702 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.176906D-01 - MO Center= -7.6D-01, -7.7D-01, -7.4D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.179354D-01 + MO Center= -7.2D-01, -6.6D-01, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.946752 1 Li px 9 -2.951837 1 Li pz - 33 -2.244569 2 H s 53 2.160816 4 H s - 131 2.031207 7 Li s 83 -2.007654 5 Li dxx - 146 2.009131 7 Li dzz 73 -1.956935 5 Li s - 66 1.852140 5 Li px 126 -1.835489 7 Li pz + 7 3.074524 1 Li px 9 -3.067499 1 Li pz + 33 -2.155225 2 H s 53 2.100067 4 H s + 146 2.089474 7 Li dzz 83 -2.068339 5 Li dxx + 126 -1.985949 7 Li pz 66 1.975994 5 Li px + 131 1.866978 7 Li s 73 -1.790349 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.212430D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.3D+01 + Vector 91 Occ=0.000000D+00 E= 4.211387D-01 + MO Center= 5.4D-02, -1.3D+00, 4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.718094 1 Li s 26 -3.843922 1 Li dxz - 73 -2.849612 5 Li s 131 -2.830366 7 Li s - 7 -2.799275 1 Li px 9 -2.773996 1 Li pz - 6 -2.687516 1 Li s 95 -2.692826 6 Li px - 97 -2.630468 6 Li pz 112 2.410682 6 Li dxx + 14 5.572493 1 Li s 26 -3.612881 1 Li dxz + 73 -2.749011 5 Li s 131 -2.721920 7 Li s + 6 -2.644482 1 Li s 95 -2.490138 6 Li px + 7 -2.443410 1 Li px 97 -2.430007 6 Li pz + 9 -2.416361 1 Li pz 114 2.214238 6 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.446899D-01 - MO Center= -7.2D-01, -1.5D+00, -6.3D-01, r^2= 8.7D+00 + Vector 92 Occ=0.000000D+00 E= 4.406395D-01 + MO Center= 4.9D-02, -3.4D-01, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.679742 1 Li s 131 -3.839856 7 Li s - 73 -3.642982 5 Li s 32 -2.944814 2 H s - 102 -2.880215 6 Li s 52 -2.224207 4 H s - 6 -1.870215 1 Li s 8 -1.831167 1 Li py - 9 1.602632 1 Li pz 29 1.474153 1 Li dzz + 32 3.589460 2 H s 52 -3.515251 4 H s + 9 -2.710096 1 Li pz 7 2.630976 1 Li px + 97 -2.074098 6 Li pz 95 2.043938 6 Li px + 69 1.667764 5 Li s 127 -1.667642 7 Li s + 65 1.529138 5 Li s 123 -1.504083 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.459010D-01 - MO Center= 8.1D-02, -4.6D-01, -8.1D-03, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.427014D-01 + MO Center= -6.6D-01, -1.3D+00, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.794320 4 H s 32 -3.348509 2 H s - 7 -3.071328 1 Li px 9 2.865301 1 Li pz - 95 -2.162018 6 Li px 97 2.124190 6 Li pz - 127 1.817509 7 Li s 69 -1.739825 5 Li s - 123 1.641624 7 Li s 65 -1.545871 5 Li s + 14 11.401287 1 Li s 73 -4.130632 5 Li s + 131 -4.100862 7 Li s 102 -2.806009 6 Li s + 52 -2.471150 4 H s 32 -2.411653 2 H s + 8 -1.882179 1 Li py 6 -1.725604 1 Li s + 26 1.557868 1 Li dxz 24 1.341929 1 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.596887D-01 - MO Center= -5.1D-01, -1.3D+00, -5.3D-01, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.584770D-01 + MO Center= -5.1D-01, -1.2D+00, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.441142 4 H s 32 4.299757 2 H s - 97 1.804491 6 Li pz 95 1.786663 6 Li px - 117 -1.794040 6 Li dzz 112 -1.769097 6 Li dxx - 67 1.665948 5 Li py 125 1.632083 7 Li py - 68 -1.604519 5 Li pz 124 -1.581534 7 Li px + 52 4.119626 4 H s 32 4.028809 2 H s + 117 -1.823055 6 Li dzz 112 -1.813646 6 Li dxx + 95 1.788418 6 Li px 97 1.784742 6 Li pz + 67 1.606252 5 Li py 125 1.580694 7 Li py + 86 -1.445938 5 Li dyy 144 -1.423519 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.690974D-01 - MO Center= -1.5D-01, 5.1D-01, -1.4D-01, r^2= 1.3D+01 + Vector 95 Occ=0.000000D+00 E= 4.656462D-01 + MO Center= -1.3D-01, 5.3D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.340778 1 Li dxx 29 3.342023 1 Li dzz - 6 -2.693250 1 Li s 98 2.205837 6 Li s - 7 2.095120 1 Li px 9 2.073419 1 Li pz - 14 -2.053847 1 Li s 27 1.999793 1 Li dyy - 10 -1.893129 1 Li s 95 1.656824 6 Li px + 24 3.256776 1 Li dxx 29 3.253214 1 Li dzz + 6 -2.748705 1 Li s 7 2.180947 1 Li px + 9 2.155219 1 Li pz 14 -2.026276 1 Li s + 27 1.908871 1 Li dyy 98 1.871685 6 Li s + 32 -1.670087 2 H s 52 -1.671407 4 H s - Vector 96 Occ=0.000000D+00 E= 4.742440D-01 - MO Center= 2.0D-01, 2.1D+00, 2.1D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.728551D-01 + MO Center= 1.2D-01, 1.2D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.190354 4 H s 32 3.148825 2 H s - 73 3.136197 5 Li s 131 -3.132922 7 Li s - 7 1.751583 1 Li px 9 -1.741138 1 Li pz - 127 1.717453 7 Li s 69 -1.707295 5 Li s - 95 1.105220 6 Li px 97 -1.097982 6 Li pz + 32 3.868927 2 H s 52 -3.843470 4 H s + 73 3.215098 5 Li s 131 -3.218456 7 Li s + 69 -1.891872 5 Li s 127 1.901263 7 Li s + 53 1.628732 4 H s 33 -1.609609 2 H s + 7 1.388512 1 Li px 9 -1.393250 1 Li pz - Vector 97 Occ=0.000000D+00 E= 4.924531D-01 - MO Center= 9.0D-02, -8.7D-01, 1.0D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.943317D-01 + MO Center= 2.1D-01, -1.6D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.902705 2 H s 52 -3.814369 4 H s - 68 1.978855 5 Li pz 124 -1.970142 7 Li px - 33 -1.830321 2 H s 53 1.756542 4 H s - 88 1.603423 5 Li dzz 141 -1.606391 7 Li dxx - 131 1.389322 7 Li s 73 -1.314325 5 Li s + 32 2.514487 2 H s 52 -2.455823 4 H s + 131 2.040363 7 Li s 73 -1.984516 5 Li s + 68 1.914920 5 Li pz 124 -1.904128 7 Li px + 33 -1.779607 2 H s 53 1.719645 4 H s + 88 1.488514 5 Li dzz 141 -1.486325 7 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.110780D-01 - MO Center= 3.6D-03, 1.6D+00, 1.2D-02, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.102103D-01 + MO Center= 5.2D-02, 1.6D+00, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.801715 1 Li s 98 -2.553339 6 Li s - 24 2.226817 1 Li dxx 29 2.222751 1 Li dzz - 53 1.932634 4 H s 33 1.915727 2 H s - 95 1.894919 6 Li px 97 1.874001 6 Li pz - 10 -1.604190 1 Li s 7 1.567081 1 Li px + 14 3.729125 1 Li s 95 2.160138 6 Li px + 97 2.133386 6 Li pz 10 -2.075341 1 Li s + 102 -2.078242 6 Li s 42 1.911967 3 H s + 24 1.868048 1 Li dxx 29 1.857091 1 Li dzz + 150 1.570989 8 H s 43 -1.549470 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.217805D-01 + MO Center= 1.5D-01, 1.1D+00, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.560134 6 Li s 14 -4.494718 1 Li s + 53 3.288191 4 H s 33 3.267338 2 H s + 98 -3.066369 6 Li s 149 2.475433 8 H s + 42 -2.297408 3 H s 43 2.221756 3 H s + 150 -2.027807 8 H s 8 1.972654 1 Li py + + Vector 100 Occ=0.000000D+00 E= 5.615138D-01 + MO Center= -2.0D-02, 2.2D-01, -3.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.748148 6 Li s 14 5.537674 1 Li s + 98 -3.417545 6 Li s 53 3.074878 4 H s + 33 3.057690 2 H s 10 2.449720 1 Li s + 42 2.320976 3 H s 149 -2.307637 8 H s + 150 2.303974 8 H s 43 -2.208043 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.832809D-01 + MO Center= -6.3D-01, -1.2D+00, -6.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.744763 1 Li pz 7 2.676152 1 Li px + 33 1.986235 2 H s 53 -1.932751 4 H s + 123 1.924162 7 Li s 65 -1.903863 5 Li s + 73 -1.568007 5 Li s 131 1.546489 7 Li s + 28 -1.491262 1 Li dyz 25 1.471383 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.985035D-01 + MO Center= 7.2D-03, -7.6D-01, 3.9D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.731332 6 Li s 102 3.357300 6 Li s + 73 -2.749335 5 Li s 131 -2.760585 7 Li s + 14 2.407278 1 Li s 6 2.312134 1 Li s + 112 -2.120527 6 Li dxx 117 -2.109044 6 Li dzz + 68 1.985645 5 Li pz 124 1.965019 7 Li px + + Vector 103 Occ=0.000000D+00 E= 7.371089D-01 + MO Center= 3.4D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.444488 4 H s 32 3.314623 2 H s + 65 1.242647 5 Li s 123 -1.166889 7 Li s + 97 -1.082047 6 Li pz 69 -0.992205 5 Li s + 127 0.974146 7 Li s 95 0.961669 6 Li px + 117 0.841319 6 Li dzz 33 -0.823155 2 H s + + Vector 104 Occ=0.000000D+00 E= 7.442043D-01 + MO Center= 8.0D-02, -1.0D+00, 2.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.944562 6 Li s 32 -2.038661 2 H s + 14 1.834385 1 Li s 52 -1.776538 4 H s + 10 1.414316 1 Li s 95 -1.308558 6 Li px + 123 1.240898 7 Li s 98 -1.227929 6 Li s + 97 -1.217269 6 Li pz 65 1.111706 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.814042D-01 + MO Center= -1.6D-01, -1.4D+00, -1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.585228 1 Li pz 7 2.561755 1 Li px + 32 2.366576 2 H s 52 -2.331432 4 H s + 24 1.474784 1 Li dxx 29 -1.472137 1 Li dzz + 25 1.035808 1 Li dxy 28 -1.037776 1 Li dyz + 69 0.964225 5 Li s 127 -0.957220 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.071983D-01 + MO Center= 2.9D-01, 1.9D+00, 3.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.776852 1 Li s 102 -1.140173 6 Li s + 6 -0.881728 1 Li s 94 0.781175 6 Li s + 7 -0.753209 1 Li px 9 -0.753293 1 Li pz + 52 0.669773 4 H s 32 0.666040 2 H s + 41 0.643051 3 H s 148 0.561207 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.155977D-01 + MO Center= 9.5D-02, -9.2D-01, 1.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.201820 7 Li s 65 1.141635 5 Li s + 32 1.023808 2 H s 52 -0.928442 4 H s + 131 0.739487 7 Li s 69 0.728021 5 Li s + 127 -0.731125 7 Li s 73 -0.722193 5 Li s + 37 -0.672264 2 H px 142 0.669851 7 Li dxy + + Vector 108 Occ=0.000000D+00 E= 8.281172D-01 + MO Center= 9.0D-02, 1.0D-01, 4.7D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.322277 4 H s 32 2.280012 2 H s + 65 -1.397660 5 Li s 53 -1.345420 4 H s + 98 1.315413 6 Li s 123 -1.309968 7 Li s + 33 -1.301288 2 H s 6 -0.968704 1 Li s + 102 -0.755828 6 Li s 27 0.668135 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.299865D-01 + MO Center= 4.4D-01, 3.1D+00, 4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.845427 3 H pz 156 0.839307 8 H pz + 47 0.814125 3 H px 154 -0.810835 8 H px + 52 -0.794998 4 H s 32 0.580038 2 H s + 7 0.441471 1 Li px 9 -0.405030 1 Li pz + 131 -0.404194 7 Li s 73 0.374245 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.399358D-01 + MO Center= 4.2D-01, 2.9D+00, 4.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.912814 6 Li s 10 -1.522522 1 Li s + 102 -1.178480 6 Li s 48 -1.145115 3 H py + 155 1.147750 8 H py 14 0.872533 1 Li s + 94 0.738844 6 Li s 95 -0.560854 6 Li px + 65 -0.549438 5 Li s 97 -0.541818 6 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.827151D-01 + MO Center= 1.1D-01, -7.8D-01, 1.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.026746 6 Li s 33 1.185685 2 H s + 53 1.170357 4 H s 115 -1.062037 6 Li dyy + 65 -1.021331 5 Li s 123 -0.994965 7 Li s + 32 -0.863656 2 H s 52 -0.801697 4 H s + 37 -0.637997 2 H px 59 -0.640044 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.124242D+00 + MO Center= -7.6D-01, -1.5D-01, -5.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.085216 7 Li dyz 78 1.002129 5 Li dxy + 137 -0.769384 7 Li dxz 79 0.756649 5 Li dxz + 145 0.529962 7 Li dyz 65 0.514205 5 Li s + 123 -0.503535 7 Li s 84 -0.482536 5 Li dxy + 143 0.411458 7 Li dxz 85 -0.403602 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.126795D+00 + MO Center= -5.3D-01, -1.6D-01, -7.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.599065 1 Li s 6 -2.030579 1 Li s + 78 -1.337591 5 Li dxy 139 -1.275455 7 Li dyz + 73 -1.144507 5 Li s 131 -1.134711 7 Li s + 10 0.808936 1 Li s 84 0.774934 5 Li dxy + 145 0.746933 7 Li dyz 98 -0.678181 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.135600D+00 + MO Center= -6.0D-01, -1.6D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.797423 7 Li dxz 79 0.782067 5 Li dxz + 77 0.617897 5 Li dxx 140 -0.608239 7 Li dzz + 81 -0.400181 5 Li dyz 143 0.401012 7 Li dxz + 136 0.398043 7 Li dxy 85 -0.392044 5 Li dxz + 80 -0.385238 5 Li dyy 138 0.382082 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.145195D+00 + MO Center= -4.1D-01, -3.6D-01, -3.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.883673 1 Li s 10 1.635860 1 Li s + 14 -1.299685 1 Li s 98 -0.876718 6 Li s + 137 -0.880997 7 Li dxz 79 -0.868523 5 Li dxz + 27 -0.604581 1 Li dyy 143 0.535149 7 Li dxz + 85 0.532179 5 Li dxz 7 0.515219 1 Li px + + Vector 116 Occ=0.000000D+00 E= 1.155294D+00 + MO Center= 1.2D-01, -9.2D-01, 1.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.261267 1 Li s 10 2.909348 1 Li s + 65 -2.018526 5 Li s 123 -2.002774 7 Li s + 98 -1.874101 6 Li s 27 -1.747342 1 Li dyy + 94 -1.528877 6 Li s 24 -1.413700 1 Li dxx + 29 -1.406233 1 Li dzz 69 -1.314704 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.159652D+00 + MO Center= 2.4D-01, -7.9D-01, 2.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.203409 6 Li s 10 1.510660 1 Li s + 33 -1.418971 2 H s 102 -1.410294 6 Li s + 53 -1.313630 4 H s 115 -0.841100 6 Li dyy + 32 -0.836756 2 H s 107 -0.819135 6 Li dxy + 110 -0.774038 6 Li dyz 52 -0.764031 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.161881D+00 + MO Center= -1.2D-01, -5.3D-01, -1.9D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.791099 4 H s 33 1.679915 2 H s + 52 -1.162543 4 H s 32 1.098208 2 H s + 65 1.023972 5 Li s 123 -0.994938 7 Li s + 81 0.741062 5 Li dyz 136 -0.737646 7 Li dxy + 9 -0.717346 1 Li pz 97 -0.719104 6 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.165334D+00 + MO Center= 5.5D-01, -1.2D+00, 5.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.429352 6 Li s 98 2.052044 6 Li s + 65 1.774032 5 Li s 123 1.693697 7 Li s + 115 -1.466657 6 Li dyy 33 -1.229100 2 H s + 53 -1.234653 4 H s 6 -1.082518 1 Li s + 112 -0.942653 6 Li dxx 117 -0.933189 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.175968D+00 + MO Center= -3.6D-01, -4.6D-01, -4.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.069336 5 Li s 123 -2.989880 7 Li s + 131 1.900952 7 Li s 73 -1.884082 5 Li s + 69 1.353990 5 Li s 127 -1.324051 7 Li s + 144 0.960726 7 Li dyy 86 -0.944772 5 Li dyy + 9 0.834263 1 Li pz 87 -0.768909 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.178709D+00 + MO Center= 2.1D-01, -8.6D-01, 2.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.424177 6 Li s 108 -1.391895 6 Li dxz + 114 1.301744 6 Li dxz 123 -1.293372 7 Li s + 6 -1.261511 1 Li s 14 1.213020 1 Li s + 33 1.008673 2 H s 65 -0.970371 5 Li s + 53 0.948747 4 H s 115 -0.646369 6 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.181949D+00 + MO Center= 3.5D-02, -6.5D-01, 1.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.096127 7 Li s 65 1.073320 5 Li s + 110 0.919183 6 Li dyz 107 -0.885592 6 Li dxy + 141 0.757132 7 Li dxx 88 -0.746046 5 Li dzz + 116 -0.671781 6 Li dyz 113 0.648462 6 Li dxy + 138 0.600254 7 Li dyy 80 -0.586341 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.186811D+00 + MO Center= 3.1D-01, -9.2D-01, 3.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.197375 2 H s 52 -1.193502 4 H s + 110 -1.005610 6 Li dyz 107 0.995111 6 Li dxy + 33 0.985994 2 H s 53 -0.985573 4 H s + 65 -0.943130 5 Li s 123 0.929701 7 Li s + 82 0.730076 5 Li dzz 135 -0.726337 7 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.198827D+00 + MO Center= -6.0D-01, -9.0D-01, -6.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.886591 6 Li s 98 -1.524993 6 Li s + 10 -1.503884 1 Li s 112 -1.308221 6 Li dxx + 117 -1.303376 6 Li dzz 33 1.228966 2 H s + 53 1.224599 4 H s 14 0.933492 1 Li s + 115 -0.782333 6 Li dyy 131 -0.688704 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.214052D+00 + MO Center= -5.6D-01, -1.0D+00, -5.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.489057 6 Li s 65 -2.783063 5 Li s + 123 -2.790777 7 Li s 98 1.720616 6 Li s + 26 -1.428599 1 Li dxz 115 -1.361577 6 Li dyy + 102 -1.334731 6 Li s 6 -1.278710 1 Li s + 20 1.083633 1 Li dxz 117 -1.032990 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.253667D+00 + MO Center= -8.4D-01, -1.4D+00, -8.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.062489 1 Li s 94 -1.554574 6 Li s + 19 -1.236399 1 Li dxy 22 -1.177300 1 Li dyz + 32 0.841780 2 H s 52 0.795489 4 H s + 25 0.789408 1 Li dxy 65 -0.749371 5 Li s + 28 0.734588 1 Li dyz 123 -0.674632 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.264363D+00 + MO Center= -8.8D-01, -1.4D+00, -8.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.526050 5 Li s 123 -1.500727 7 Li s + 52 1.251453 4 H s 32 -1.226338 2 H s + 53 -1.171011 4 H s 33 1.163131 2 H s + 73 -1.063650 5 Li s 131 1.055845 7 Li s + 9 0.999866 1 Li pz 28 0.984078 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.285921D+00 + MO Center= -7.8D-01, -1.2D+00, -7.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.260341 6 Li s 123 -1.571777 7 Li s + 65 -1.544573 5 Li s 20 1.469624 1 Li dxz + 6 -1.446936 1 Li s 112 -1.239524 6 Li dxx + 115 -1.236245 6 Li dyy 117 -1.238910 6 Li dzz + 26 -1.146072 1 Li dxz 14 -1.122972 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.323323D+00 + MO Center= 3.4D-01, 2.8D+00, 3.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.176701 3 H s 148 -6.179116 8 H s + 47 2.713475 3 H px 49 2.710182 3 H pz + 154 2.709054 8 H px 156 2.706414 8 H pz + 102 -1.754983 6 Li s 65 -1.682883 5 Li s + 123 -1.620190 7 Li s 14 1.510565 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.324809D+00 + MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.062348 7 Li s 65 3.030609 5 Li s + 28 1.479823 1 Li dyz 25 -1.460713 1 Li dxy + 9 1.355106 1 Li pz 7 -1.324364 1 Li px + 22 -1.201968 1 Li dyz 19 1.185704 1 Li dxy + 73 -1.066101 5 Li s 131 1.068270 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.375741D+00 + MO Center= 3.7D-03, -6.7D-01, -2.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.607548 5 Li s 123 1.566327 7 Li s + 148 -1.482426 8 H s 41 1.474065 3 H s + 14 1.222824 1 Li s 81 0.907528 5 Li dyz + 136 0.891181 7 Li dxy 98 -0.805187 6 Li s + 83 -0.773656 5 Li dxx 102 -0.760152 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.428995D+00 + MO Center= 1.9D-01, -1.0D+00, 2.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.747902 5 Li s 123 -4.729090 7 Li s + 83 -1.840498 5 Li dxx 146 1.839277 7 Li dzz + 86 -1.706589 5 Li dyy 144 1.700190 7 Li dyy + 88 -1.602400 5 Li dzz 141 1.594084 7 Li dxx + 82 -1.094011 5 Li dzz 135 1.094611 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.482552D+00 + MO Center= -3.7D-01, -7.1D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.867540 7 Li s 65 11.688382 5 Li s + 6 10.655316 1 Li s 94 10.091119 6 Li s + 141 -4.082977 7 Li dxx 88 -4.026642 5 Li dzz + 144 -3.960919 7 Li dyy 146 -3.960109 7 Li dzz + 83 -3.896180 5 Li dxx 86 -3.903725 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.502687D+00 + MO Center= -5.9D-01, -1.7D-01, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.918157 5 Li s 123 -14.846832 7 Li s + 88 -4.995691 5 Li dzz 141 4.969507 7 Li dxx + 83 -4.879834 5 Li dxx 86 -4.868273 5 Li dyy + 144 4.840153 7 Li dyy 146 4.859248 7 Li dzz + 61 -2.580670 5 Li s 77 -2.593441 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.535161D+00 + MO Center= 5.7D-01, -1.1D+00, 5.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.301802 6 Li s 65 -8.403607 5 Li s + 123 -8.323518 7 Li s 112 -6.879531 6 Li dxx + 117 -6.864324 6 Li dzz 115 -6.276605 6 Li dyy + 109 -3.541529 6 Li dyy 90 -3.392834 6 Li s + 106 -3.099536 6 Li dxx 111 -3.108563 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.597343D+00 + MO Center= -8.0D-01, -1.3D+00, -8.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.690105 1 Li s 24 -7.421813 1 Li dxx + 29 -7.425388 1 Li dzz 27 -6.843684 1 Li dyy + 65 -6.460270 5 Li s 123 -6.447492 7 Li s + 94 -5.296553 6 Li s 21 -3.675341 1 Li dyy + 2 -3.630342 1 Li s 18 -3.400636 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239927D+00 + MO Center= 4.7D-01, 3.3D+00, 4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.940081 1 Li s 73 -1.617663 5 Li s + 131 -1.620937 7 Li s 148 1.614595 8 H s + 41 1.285816 3 H s 147 -1.166527 8 H s + 149 -1.115481 8 H s 40 -1.074779 3 H s + 42 -1.066366 3 H s 102 -0.897284 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.354200D+00 + MO Center= 4.2D-01, 3.3D+00, 4.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.025067 6 Li s 41 3.739705 3 H s + 148 -3.584564 8 H s 14 -2.636165 1 Li s + 42 -2.171145 3 H s 149 2.039249 8 H s + 43 1.699423 3 H s 150 -1.622113 8 H s + 40 -1.151795 3 H s 147 1.042981 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.368300D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.951488 2 H s 52 2.960854 4 H s + 31 -1.984971 2 H s 51 -1.991487 4 H s + 33 -1.866665 2 H s 53 -1.870295 4 H s + 98 1.422530 6 Li s 30 1.161211 2 H s + 50 1.164988 4 H s 14 -0.854205 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.391276D+00 + MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.144043 2 H s 52 -3.131636 4 H s + 31 -2.001038 2 H s 51 1.994378 4 H s + 33 -1.385769 2 H s 53 1.381382 4 H s + 30 1.168143 2 H s 50 -1.164362 4 H s + 97 -0.644000 6 Li pz 95 0.638999 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.213923D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.568569 8 H s 41 0.558628 3 H s + 14 0.553791 1 Li s 44 0.522276 3 H px + 46 0.521626 3 H pz 151 -0.520781 8 H px + 153 -0.520332 8 H pz 47 -0.394639 3 H px + 49 -0.394182 3 H pz 154 0.384989 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536418D+00 + MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.599438 8 H px 153 -0.599827 8 H pz + 44 0.585429 3 H px 46 -0.586040 3 H pz + 127 -0.472477 7 Li s 69 0.466567 5 Li s + 73 -0.389099 5 Li s 131 0.389150 7 Li s + 154 -0.294921 8 H px 156 0.295175 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.556220D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.837050 3 H py 152 0.841053 8 H py + 98 -0.747695 6 Li s 6 -0.466324 1 Li s + 102 0.454737 6 Li s 14 0.448503 1 Li s + 155 -0.424875 8 H py 48 -0.421795 3 H py + 73 -0.419019 5 Li s 33 0.415946 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.731707D+00 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.983309 2 H s 52 -0.985412 4 H s + 35 -0.826279 2 H py 55 0.826847 4 H py + 38 0.553016 2 H py 58 -0.553565 4 H py + 97 -0.332528 6 Li pz 95 0.326568 6 Li px + 56 0.312912 4 H pz 34 -0.304360 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.749980D+00 + MO Center= 1.5D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.830409 2 H s 35 -0.833652 2 H py + 52 0.826163 4 H s 55 -0.828869 4 H py + 94 -0.653646 6 Li s 38 0.567227 2 H py + 58 0.564108 4 H py 95 0.447247 6 Li px + 97 0.437261 6 Li pz 65 -0.422070 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818921D+00 + MO Center= 1.1D-01, -1.0D+00, 1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.459901 1 Li s 14 -0.954368 1 Li s + 36 -0.838514 2 H pz 54 -0.822134 4 H px + 32 -0.651673 2 H s 65 0.636609 5 Li s + 39 0.630568 2 H pz 52 -0.632095 4 H s + 123 0.628243 7 Li s 57 0.618070 4 H px + + Vector 147 Occ=0.000000D+00 E= 3.823065D+00 + MO Center= 4.4D-01, 3.1D+00, 4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.638804 3 H px 46 -0.638697 3 H pz + 151 -0.624683 8 H px 153 0.624623 8 H pz + 47 -0.463683 3 H px 49 0.463592 3 H pz + 154 0.455451 8 H px 156 -0.455367 8 H pz + 131 0.173258 7 Li s 73 -0.168566 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.830931D+00 + MO Center= 1.4D-01, -1.2D+00, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.999176 2 H s 52 -0.984140 4 H s + 36 0.889040 2 H pz 54 -0.880810 4 H px + 9 -0.840232 1 Li pz 7 0.812449 1 Li px + 39 -0.680467 2 H pz 57 0.673955 4 H px + 24 0.392208 1 Li dxx 29 -0.389531 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.832021D+00 + MO Center= 4.5D-01, 3.0D+00, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.886415 3 H py 152 -0.869298 8 H py + 48 -0.652537 3 H py 155 0.642266 8 H py + 98 0.634779 6 Li s 6 -0.520092 1 Li s + 14 0.477967 1 Li s 10 -0.393030 1 Li s + 102 -0.363139 6 Li s 52 0.300480 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.959035D+00 + MO Center= 2.5D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.954049 6 Li s 56 0.845351 4 H pz + 34 0.792452 2 H px 65 -0.762001 5 Li s + 59 -0.741099 4 H pz 123 -0.707400 7 Li s + 37 -0.693935 2 H px 14 0.611874 1 Li s + 115 -0.526987 6 Li dyy 98 -0.483627 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.967377D+00 + MO Center= 6.4D-02, -1.3D+00, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.052578 7 Li s 65 0.998912 5 Li s + 34 0.892757 2 H px 56 -0.841361 4 H pz + 37 -0.795367 2 H px 59 0.749353 4 H pz + 73 -0.354873 5 Li s 131 0.350845 7 Li s + 35 -0.327418 2 H py 55 0.316281 4 H py + + Vector 152 Occ=0.000000D+00 E= 4.303150D+00 + MO Center= -2.1D-01, -6.9D-01, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.738463 5 Li s 123 2.720488 7 Li s + 94 2.629104 6 Li s 6 -1.841717 1 Li s + 60 -0.879427 5 Li s 118 -0.873357 7 Li s + 89 -0.844279 6 Li s 83 -0.697699 5 Li dxx + 86 -0.694097 5 Li dyy 88 -0.697218 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335828D+00 + MO Center= -6.2D-01, -1.6D-01, -6.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.409670 5 Li s 123 -3.411962 7 Li s + 60 -1.137483 5 Li s 118 1.136715 7 Li s + 73 1.076520 5 Li s 131 -1.074405 7 Li s + 88 -0.904601 5 Li dzz 141 0.905903 7 Li dxx + 86 -0.899672 5 Li dyy 144 0.900603 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.379159D+00 + MO Center= -1.6D-01, -9.5D-01, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.260391 1 Li s 94 -2.106774 6 Li s + 123 1.887317 7 Li s 65 1.867867 5 Li s + 14 1.126897 1 Li s 102 -0.990470 6 Li s + 89 0.921702 6 Li s 1 -0.809960 1 Li s + 90 -0.805600 6 Li s 118 -0.735509 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.407723D+00 + MO Center= -1.8D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.712794 1 Li s 94 2.686284 6 Li s + 1 -1.242357 1 Li s 14 1.091073 1 Li s + 89 -0.992580 6 Li s 2 0.967253 1 Li s + 24 -0.959251 1 Li dxx 27 -0.959043 1 Li dyy + 29 -0.958527 1 Li dzz 18 -0.845317 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.005890D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.639568 3 H s 148 -1.641937 8 H s + 102 -1.269150 6 Li s 47 0.947267 3 H px + 49 0.946243 3 H pz 154 0.946628 8 H px + 156 0.945644 8 H pz 14 0.938000 1 Li s + 44 -0.826523 3 H px 46 -0.825628 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782066D+00 - MO Center= -2.7D+00, -2.3D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782539D+00 + MO Center= -2.7D+00, -1.4D-01, 1.4D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586867 7 Li s 119 0.437388 7 Li s + 118 0.586798 7 Li s 119 0.437324 7 Li s + 123 0.077668 7 Li s 73 0.039390 5 Li s + 131 -0.033875 7 Li s 146 -0.033649 7 Li dzz + 141 -0.033435 7 Li dxx 144 -0.032618 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781852D+00 - MO Center= 1.4D+00, -2.1D-01, -2.7D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782448D+00 + MO Center= 1.4D+00, -1.2D-01, -2.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586861 5 Li s 61 0.437402 5 Li s + 60 0.586793 5 Li s 61 0.437348 5 Li s + 65 0.077421 5 Li s 131 0.040591 7 Li s + 73 -0.035246 5 Li s 83 -0.033499 5 Li dxx + 88 -0.033386 5 Li dzz 86 -0.032577 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770242D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.769648D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587221 6 Li s 90 0.435542 6 Li s + 89 0.587218 6 Li s 90 0.435488 6 Li s + 94 0.086067 6 Li s 112 -0.039810 6 Li dxx + 117 -0.039715 6 Li dzz 115 -0.035624 6 Li dyy + 102 -0.026697 6 Li s 14 -0.025869 1 Li s + 98 0.025351 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751590D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.753625D+00 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587225 1 Li s 2 0.433693 1 Li s + 1 0.587215 1 Li s 2 0.433669 1 Li s + 6 0.097105 1 Li s 14 -0.051919 1 Li s + 24 -0.045923 1 Li dxx 29 -0.045972 1 Li dzz + 10 0.045196 1 Li s 27 -0.042021 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.595994D-01 - MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.618890D-01 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246293 3 H s 148 0.245157 8 H s - 42 0.193859 3 H s 149 0.189269 8 H s - 40 0.182371 3 H s 147 0.182123 8 H s + 41 0.246463 3 H s 148 0.245021 8 H s + 42 0.194034 3 H s 149 0.191016 8 H s + 40 0.182005 3 H s 147 0.181754 8 H s + 14 -0.141191 1 Li s 73 0.067454 5 Li s + 131 0.067479 7 Li s 10 -0.053462 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.870514D-01 - MO Center= 1.1D-01, -1.3D+00, 8.5D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.862358D-01 + MO Center= 1.1D-01, -1.3D+00, 9.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.290369 4 H s 32 0.288638 2 H s - 94 0.194300 6 Li s 6 0.184442 1 Li s - 51 0.168419 4 H s 31 0.167302 2 H s + 32 0.284258 2 H s 52 0.284273 4 H s + 94 0.199854 6 Li s 6 0.186965 1 Li s + 31 0.167470 2 H s 51 0.167547 4 H s + 65 0.126426 5 Li s 123 0.126029 7 Li s + 98 0.120329 6 Li s 30 0.114857 2 H s - Vector 7 Occ=1.000000D+00 E=-2.581735D-01 - MO Center= 1.0D-01, -1.3D+00, 1.0D-01, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.587792D-01 + MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.319897 2 H s 52 -0.317905 4 H s - 31 0.189383 2 H s 51 -0.188508 4 H s - 65 -0.162139 5 Li s 123 0.162252 7 Li s + 32 0.311618 2 H s 52 -0.311209 4 H s + 31 0.188868 2 H s 51 -0.188808 4 H s + 65 -0.163139 5 Li s 123 0.162685 7 Li s + 30 0.124885 2 H s 50 -0.124841 4 H s + 61 0.059644 5 Li s 119 -0.059365 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.595661D-01 - MO Center= -9.7D-01, 2.1D-01, -1.0D+00, r^2= 1.8D+01 + Vector 8 Occ=0.000000D+00 E=-1.597881D-01 + MO Center= -9.5D-01, 3.3D-01, -9.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.440661 5 Li s 123 0.433198 7 Li s - 69 0.403189 5 Li s 127 0.394347 7 Li s - 14 0.262341 1 Li s 102 -0.246150 6 Li s - 98 -0.199467 6 Li s 68 -0.176462 5 Li pz - 124 -0.173024 7 Li px + 65 0.442494 5 Li s 123 0.438151 7 Li s + 69 0.396703 5 Li s 127 0.391996 7 Li s + 14 0.259105 1 Li s 102 -0.233124 6 Li s + 98 -0.195412 6 Li s 68 -0.173850 5 Li pz + 124 -0.171839 7 Li px 53 -0.120106 4 H s - Vector 9 Occ=0.000000D+00 E=-1.556589D-01 - MO Center= -9.3D-01, 3.2D-01, -8.3D-01, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.560168D-01 + MO Center= -8.7D-01, 4.4D-01, -8.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.448200 5 Li s 131 -0.448493 7 Li s - 123 -0.440584 7 Li s 65 0.432467 5 Li s - 127 -0.404401 7 Li s 69 0.398970 5 Li s - 124 0.195031 7 Li px 33 0.192573 2 H s - 68 -0.192188 5 Li pz 53 -0.190967 4 H s + 123 -0.440600 7 Li s 65 0.435819 5 Li s + 73 0.430189 5 Li s 131 -0.430840 7 Li s + 127 -0.406032 7 Li s 69 0.402215 5 Li s + 124 0.191204 7 Li px 68 -0.189654 5 Li pz + 33 0.181200 2 H s 53 -0.180124 4 H s - Vector 10 Occ=0.000000D+00 E=-1.446585D-01 - MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 8.7D+00 + Vector 10 Occ=0.000000D+00 E=-1.435865D-01 + MO Center= 1.8D+00, -1.3D+00, 1.7D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.690961 6 Li s 102 0.379586 6 Li s - 94 0.304948 6 Li s 6 -0.182493 1 Li s - 53 -0.177675 4 H s 33 -0.176254 2 H s + 98 0.681761 6 Li s 102 0.416023 6 Li s + 94 0.293894 6 Li s 6 -0.200710 1 Li s + 33 -0.171974 2 H s 53 -0.172640 4 H s + 99 0.142779 6 Li px 101 0.139907 6 Li pz + 95 0.138080 6 Li px 97 0.135158 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.294418D-01 - MO Center= -8.0D-01, -2.3D+00, -8.0D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.293893D-01 + MO Center= -7.6D-01, -2.3D+00, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.132895 1 Li s 10 0.600075 1 Li s - 102 -0.370232 6 Li s 73 -0.338763 5 Li s - 33 -0.335251 2 H s 53 -0.336700 4 H s - 131 -0.336767 7 Li s 98 0.295466 6 Li s - 6 0.227947 1 Li s 12 -0.161722 1 Li py + 14 1.076408 1 Li s 10 0.550681 1 Li s + 33 -0.350516 2 H s 53 -0.352101 4 H s + 98 0.348251 6 Li s 73 -0.332408 5 Li s + 131 -0.331571 7 Li s 102 -0.318705 6 Li s + 6 0.229539 1 Li s 12 -0.177956 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.140373D-01 - MO Center= -4.1D-01, -7.1D-01, -4.4D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-1.137159D-01 + MO Center= -3.8D-01, -6.9D-01, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.874047 1 Li s 102 -0.304566 6 Li s - 70 0.263484 5 Li px 130 0.260789 7 Li pz - 73 -0.248201 5 Li s 131 -0.242871 7 Li s - 100 -0.220028 6 Li py 71 -0.180526 5 Li py - 129 -0.178751 7 Li py 99 -0.168415 6 Li px + 14 0.969239 1 Li s 102 -0.389344 6 Li s + 70 0.258456 5 Li px 130 0.257157 7 Li pz + 73 -0.249926 5 Li s 131 -0.245065 7 Li s + 100 -0.229457 6 Li py 71 -0.190223 5 Li py + 129 -0.189791 7 Li py 6 -0.164650 1 Li s - Vector 13 Occ=0.000000D+00 E=-1.072143D-01 - MO Center= -1.2D-01, -3.5D-01, -1.3D-01, r^2= 2.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.074429D-01 + MO Center= -1.4D-01, -2.9D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.458799 5 Li s 131 -1.461356 7 Li s - 33 0.562893 2 H s 53 -0.565069 4 H s - 17 0.490681 1 Li pz 15 -0.481157 1 Li px - 72 0.313794 5 Li pz 128 -0.313181 7 Li px - 101 -0.310341 6 Li pz 99 0.303779 6 Li px + 73 1.381815 5 Li s 131 -1.383701 7 Li s + 33 0.531972 2 H s 53 -0.532347 4 H s + 17 0.454596 1 Li pz 15 -0.446539 1 Li px + 72 0.324199 5 Li pz 128 -0.325139 7 Li px + 101 -0.293887 6 Li pz 99 0.287914 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.898409D-02 - MO Center= -1.1D-01, -1.2D+00, -1.5D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.859059D-02 + MO Center= 5.6D-01, -1.0D+00, -6.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -0.447786 5 Li py 129 0.442712 7 Li py - 53 -0.421106 4 H s 33 0.418457 2 H s - 99 0.335158 6 Li px 101 -0.336360 6 Li pz - 73 0.300641 5 Li s 131 -0.299357 7 Li s - 70 0.245333 5 Li px 130 -0.242027 7 Li pz + 102 0.742711 6 Li s 14 -0.522060 1 Li s + 53 -0.485606 4 H s 71 -0.486726 5 Li py + 131 -0.450117 7 Li s 129 0.358942 7 Li py + 33 0.351752 2 H s 43 -0.329040 3 H s + 99 0.320835 6 Li px 101 -0.317341 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.812556D-02 - MO Center= 6.4D-01, -3.5D-01, 6.8D-01, r^2= 2.2D+01 + Vector 15 Occ=0.000000D+00 E=-9.854789D-02 + MO Center= -2.5D-02, -4.0D-01, 1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.119280 6 Li s 14 -1.417552 1 Li s - 43 -0.906418 3 H s 150 0.809132 8 H s - 100 0.725688 6 Li py 103 -0.346615 6 Li px - 105 -0.336128 6 Li pz 104 0.326192 6 Li py - 131 -0.263732 7 Li s 73 -0.261110 5 Li s + 102 2.031428 6 Li s 14 -1.425179 1 Li s + 43 -0.876316 3 H s 150 0.790350 8 H s + 100 0.666040 6 Li py 103 -0.354785 6 Li px + 73 -0.347644 5 Li s 33 -0.334757 2 H s + 129 -0.332223 7 Li py 104 0.312490 6 Li py - Vector 16 Occ=0.000000D+00 E=-8.798783D-02 - MO Center= -2.2D-01, -1.7D-01, -2.0D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.807454D-02 + MO Center= -2.2D-01, -1.1D-01, -2.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.740734 6 Li s 14 1.618243 1 Li s - 12 0.552936 1 Li py 33 0.457185 2 H s - 53 0.453987 4 H s 103 0.411786 6 Li px - 105 0.404614 6 Li pz 72 -0.400136 5 Li pz - 128 -0.399150 7 Li px 129 -0.322397 7 Li py + 102 1.687681 6 Li s 14 -1.465853 1 Li s + 12 -0.542026 1 Li py 103 -0.400391 6 Li px + 105 -0.393554 6 Li pz 72 0.377813 5 Li pz + 128 0.377520 7 Li px 33 -0.355884 2 H s + 53 -0.354017 4 H s 129 0.352140 7 Li py - Vector 17 Occ=0.000000D+00 E=-7.410647D-02 - MO Center= 4.8D-01, -1.0D+00, 4.8D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.392225D-02 + MO Center= 5.0D-01, -1.0D+00, 4.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.073554 2 H s 53 -1.074303 4 H s - 73 0.945708 5 Li s 131 -0.936907 7 Li s - 101 -0.857845 6 Li pz 99 0.841571 6 Li px - 70 -0.482566 5 Li px 130 0.482639 7 Li pz - 134 0.379578 7 Li pz 74 -0.376928 5 Li px + 73 1.189047 5 Li s 131 -1.133939 7 Li s + 53 -1.080076 4 H s 33 1.073391 2 H s + 101 -0.856821 6 Li pz 99 0.849433 6 Li px + 130 0.478875 7 Li pz 70 -0.473099 5 Li px + 134 0.402218 7 Li pz 74 -0.395031 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.359737D-02 - MO Center= 4.6D-01, -4.9D-01, 4.4D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.359692D-02 + MO Center= 4.3D-01, -3.2D-01, 4.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.349336 6 Li s 73 -1.754204 5 Li s - 131 -1.730287 7 Li s 150 1.358368 8 H s - 10 1.131712 1 Li s 43 -1.109914 3 H s - 69 -1.005455 5 Li s 127 -1.001172 7 Li s - 104 0.732711 6 Li py 72 -0.697714 5 Li pz + 102 3.489061 6 Li s 131 -1.488521 7 Li s + 73 -1.468228 5 Li s 150 1.461126 8 H s + 43 -1.183180 3 H s 10 1.048879 1 Li s + 69 -1.003178 5 Li s 127 -0.999679 7 Li s + 14 -0.932126 1 Li s 104 0.717036 6 Li py - Vector 19 Occ=0.000000D+00 E=-7.046000D-02 - MO Center= 6.2D-01, 1.8D+00, 6.0D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.093992D-02 + MO Center= 4.3D-01, 2.0D+00, 4.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.720599 1 Li s 73 -3.984266 5 Li s - 131 -3.931877 7 Li s 102 -3.878972 6 Li s - 16 0.979923 1 Li py 10 0.935973 1 Li s - 74 0.791252 5 Li px 134 0.794742 7 Li pz - 98 0.780440 6 Li s 15 0.704996 1 Li px + 14 10.574263 1 Li s 73 -4.231249 5 Li s + 131 -4.204627 7 Li s 102 -3.202407 6 Li s + 16 0.969276 1 Li py 10 0.948684 1 Li s + 98 0.862695 6 Li s 134 0.822653 7 Li pz + 74 0.813650 5 Li px 76 -0.713218 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.582600D-02 - MO Center= 2.1D-01, 1.7D-01, 1.7D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.564638D-02 + MO Center= 3.3D-01, -1.9D-01, 2.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.955253 6 Li s 73 -4.788524 5 Li s - 131 -4.745332 7 Li s 43 -1.781201 3 H s - 150 1.419326 8 H s 105 -1.258530 6 Li pz - 103 -1.251757 6 Li px 98 1.205516 6 Li s - 76 -1.004220 5 Li pz 132 -0.978072 7 Li px + 102 9.522373 6 Li s 73 -4.241145 5 Li s + 131 -4.216470 7 Li s 43 -1.787771 3 H s + 150 1.441908 8 H s 103 -1.355807 6 Li px + 105 -1.355564 6 Li pz 98 1.072208 6 Li s + 76 -0.902698 5 Li pz 132 -0.882248 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.258626D-02 - MO Center= -8.4D-01, -3.1D+00, -8.5D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.229874D-02 + MO Center= -8.7D-01, -3.0D+00, -8.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.495446 6 Li s 14 -2.057299 1 Li s - 10 1.441593 1 Li s 15 -1.034777 1 Li px - 33 1.008966 2 H s 53 1.012290 4 H s - 17 -0.990460 1 Li pz 73 -0.763231 5 Li s - 98 -0.729492 6 Li s 131 -0.682718 7 Li s + 14 2.690048 1 Li s 102 -2.602844 6 Li s + 10 -1.636402 1 Li s 15 1.051081 1 Li px + 17 1.011706 1 Li pz 33 -0.982501 2 H s + 53 -0.983155 4 H s 98 0.806616 6 Li s + 100 0.542891 6 Li py 130 -0.531656 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.111710D-02 - MO Center= 3.9D-01, 3.2D-01, 4.3D-01, r^2= 3.9D+01 + Vector 22 Occ=0.000000D+00 E=-6.105799D-02 + MO Center= 4.3D-01, 2.6D-01, 4.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.937641 7 Li s 73 2.734865 5 Li s - 103 -1.301938 6 Li px 105 1.297918 6 Li pz - 132 -1.235060 7 Li px 76 1.195943 5 Li pz - 101 0.965374 6 Li pz 99 -0.948929 6 Li px - 17 -0.929734 1 Li pz 15 0.892000 1 Li px + 131 -3.191887 7 Li s 73 3.034259 5 Li s + 103 -1.326462 6 Li px 105 1.314554 6 Li pz + 132 -1.254221 7 Li px 76 1.222351 5 Li pz + 101 0.992300 6 Li pz 99 -0.978602 6 Li px + 17 -0.817426 1 Li pz 15 0.778871 1 Li px - Vector 23 Occ=0.000000D+00 E=-5.316795D-02 - MO Center= -6.3D-01, 1.1D-01, -7.0D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.275944D-02 + MO Center= -4.7D-01, 2.6D-01, -5.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.812992 1 Li s 73 -4.206034 5 Li s - 131 -4.156900 7 Li s 10 1.886408 1 Li s - 16 1.309982 1 Li py 134 1.305031 7 Li pz - 74 1.295668 5 Li px 76 -1.043782 5 Li pz - 132 -1.000238 7 Li px 69 -0.777808 5 Li s + 14 10.079624 1 Li s 73 -4.260028 5 Li s + 131 -4.246162 7 Li s 10 2.114704 1 Li s + 16 1.363451 1 Li py 134 1.289170 7 Li pz + 74 1.276259 5 Li px 76 -1.057870 5 Li pz + 132 -1.022421 7 Li px 69 -0.870737 5 Li s - Vector 24 Occ=0.000000D+00 E=-5.265263D-02 - MO Center= 2.1D+00, -8.3D-01, 2.1D+00, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.247979D-02 + MO Center= 1.9D+00, -7.4D-01, 1.9D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.474706 1 Li s 102 -13.045714 6 Li s - 98 -3.068549 6 Li s 10 2.930492 1 Li s - 103 2.844261 6 Li px 105 2.791072 6 Li pz - 15 2.183811 1 Li px 17 2.157897 1 Li pz - 150 -1.584403 8 H s 43 1.571445 3 H s + 14 13.814235 1 Li s 102 -12.014385 6 Li s + 98 -3.192360 6 Li s 10 3.053638 1 Li s + 103 2.606887 6 Li px 105 2.560541 6 Li pz + 15 2.175599 1 Li px 17 2.136542 1 Li pz + 150 -1.649943 8 H s 43 1.595416 3 H s - Vector 25 Occ=0.000000D+00 E=-5.129155D-02 - MO Center= -1.7D+00, 9.0D-01, -1.6D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.124153D-02 + MO Center= -1.7D+00, 1.1D+00, -1.5D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.006769 5 Li pz 132 -1.006246 7 Li px - 72 0.749822 5 Li pz 128 -0.749034 7 Li px - 17 -0.707911 1 Li pz 15 0.625718 1 Li px - 103 -0.601007 6 Li px 69 0.593885 5 Li s - 127 -0.585954 7 Li s 53 -0.577006 4 H s + 132 -0.838853 7 Li px 76 0.818868 5 Li pz + 17 -0.761119 1 Li pz 128 -0.760548 7 Li px + 72 0.753213 5 Li pz 15 0.700180 1 Li px + 127 -0.649197 7 Li s 69 0.644000 5 Li s + 53 -0.616996 4 H s 33 0.601599 2 H s - Vector 26 Occ=0.000000D+00 E=-4.735337D-02 - MO Center= -1.8D+00, -1.8D+00, -1.8D+00, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.699129D-02 + MO Center= -1.7D+00, -1.7D+00, -1.6D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.890812 1 Li s 102 -8.148352 6 Li s - 10 2.598980 1 Li s 15 2.066284 1 Li px - 17 2.065956 1 Li pz 131 -1.846926 7 Li s - 73 -1.799293 5 Li s 16 1.348731 1 Li py - 11 0.993154 1 Li px 13 0.984814 1 Li pz + 14 8.584083 1 Li s 102 -7.449222 6 Li s + 10 2.511905 1 Li s 15 1.816494 1 Li px + 17 1.767140 1 Li pz 11 0.964733 1 Li px + 13 0.948694 1 Li pz 33 -0.873501 2 H s + 53 -0.871963 4 H s 16 0.857507 1 Li py - Vector 27 Occ=0.000000D+00 E=-4.643554D-02 - MO Center= -1.2D+00, -2.4D+00, -1.2D+00, r^2= 5.8D+01 + Vector 27 Occ=0.000000D+00 E=-4.615918D-02 + MO Center= -1.2D+00, -2.2D+00, -1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.055099 5 Li s 131 -5.047178 7 Li s - 17 3.117633 1 Li pz 15 -3.097093 1 Li px - 105 -0.730070 6 Li pz 103 0.694393 6 Li px - 76 0.569562 5 Li pz 132 -0.562368 7 Li px - 134 0.546968 7 Li pz 74 -0.540473 5 Li px + 73 4.663014 5 Li s 131 -4.684868 7 Li s + 17 2.932013 1 Li pz 15 -2.870479 1 Li px + 105 -0.682506 6 Li pz 103 0.672649 6 Li px + 76 0.529557 5 Li pz 132 -0.527182 7 Li px + 134 0.475961 7 Li pz 74 -0.456481 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.220200D-02 - MO Center= 5.7D-01, -1.6D+00, 5.5D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.098918D-02 + MO Center= 4.9D-01, -1.5D+00, 4.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.531903 1 Li px 17 -1.537209 1 Li pz - 103 -1.187622 6 Li px 105 1.155920 6 Li pz - 131 -1.100784 7 Li s 133 -1.079134 7 Li py - 132 -1.072286 7 Li px 75 1.046660 5 Li py - 76 1.017838 5 Li pz 73 0.722758 5 Li s + 17 -1.700323 1 Li pz 15 1.681545 1 Li px + 133 -1.170075 7 Li py 75 1.135572 5 Li py + 103 -1.054071 6 Li px 105 1.011075 6 Li pz + 132 -1.000309 7 Li px 76 0.954566 5 Li pz + 134 0.549011 7 Li pz 69 -0.544307 5 Li s - Vector 29 Occ=0.000000D+00 E=-4.098915D-02 - MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.015219D-02 + MO Center= 2.8D-01, -1.3D+00, 2.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.664180 1 Li s 131 -7.129301 7 Li s - 73 -6.998898 5 Li s 16 3.593316 1 Li py - 104 1.798582 6 Li py 10 -1.444150 1 Li s - 76 -1.154339 5 Li pz 132 -1.107163 7 Li px - 102 1.037844 6 Li s 75 -0.997800 5 Li py + 14 10.843473 1 Li s 131 -6.425707 7 Li s + 73 -6.289940 5 Li s 16 3.157819 1 Li py + 102 2.428176 6 Li s 104 1.882376 6 Li py + 10 -1.650657 1 Li s 76 -0.980332 5 Li pz + 75 -0.962028 5 Li py 132 -0.935696 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.934925D-02 - MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.822730D-02 + MO Center= -1.8D+00, -1.7D+00, -1.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.277424 1 Li s 73 -9.513490 5 Li s - 131 -9.535111 7 Li s 102 6.265267 6 Li s - 16 3.792102 1 Li py 76 -2.257514 5 Li pz - 132 -2.245287 7 Li px 17 1.438619 1 Li pz - 15 1.417487 1 Li px 103 -1.056562 6 Li px + 14 14.904033 1 Li s 73 -10.442902 5 Li s + 131 -10.466950 7 Li s 102 6.570299 6 Li s + 16 4.046390 1 Li py 76 -2.364436 5 Li pz + 132 -2.352094 7 Li px 17 1.642625 1 Li pz + 15 1.632537 1 Li px 103 -1.113644 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.295866D-02 - MO Center= -6.4D-02, -2.0D+00, -9.2D-02, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.272914D-02 + MO Center= -1.2D-01, -1.9D+00, -1.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.145786 5 Li s 131 -34.457992 7 Li s - 15 -12.448587 1 Li px 17 12.508790 1 Li pz - 75 -5.055078 5 Li py 133 4.956455 7 Li py - 74 -4.682783 5 Li px 134 4.660496 7 Li pz - 76 3.974139 5 Li pz 132 -3.791422 7 Li px + 73 31.615322 5 Li s 131 -31.547950 7 Li s + 17 11.155922 1 Li pz 15 -11.022659 1 Li px + 75 -4.581044 5 Li py 133 4.549704 7 Li py + 134 4.421675 7 Li pz 74 -4.366080 5 Li px + 69 3.863681 5 Li s 127 -3.857525 7 Li s - Vector 32 Occ=0.000000D+00 E=-3.178927D-02 - MO Center= 6.4D-01, -1.2D+00, 6.9D-01, r^2= 8.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.096130D-02 + MO Center= 7.2D-01, -1.2D+00, 7.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.294314 1 Li s 131 -22.236266 7 Li s - 73 -21.275625 5 Li s 132 -4.959149 7 Li px - 76 -4.874428 5 Li pz 102 4.884668 6 Li s - 17 3.360036 1 Li pz 104 3.178381 6 Li py - 15 3.055336 1 Li px 134 2.858419 7 Li pz + 14 40.762901 1 Li s 73 -23.031746 5 Li s + 131 -23.111204 7 Li s 102 6.183182 6 Li s + 76 -4.711661 5 Li pz 132 -4.679593 7 Li px + 134 3.320914 7 Li pz 74 3.211785 5 Li px + 104 3.033527 6 Li py 16 2.968611 1 Li py - Vector 33 Occ=0.000000D+00 E=-2.860572D-02 - MO Center= -1.3D+00, -7.1D-01, -1.2D+00, r^2= 8.0D+01 + Vector 33 Occ=0.000000D+00 E=-2.811566D-02 + MO Center= -1.2D+00, -6.8D-01, -1.2D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.956506 1 Li s 73 -15.093636 5 Li s - 131 -15.011918 7 Li s 16 5.058159 1 Li py - 74 4.251086 5 Li px 134 4.218086 7 Li pz - 102 -3.019687 6 Li s 75 1.750834 5 Li py - 133 1.733638 7 Li py 98 1.289754 6 Li s + 14 26.739540 1 Li s 73 -10.555422 5 Li s + 131 -10.544932 7 Li s 102 -4.924548 6 Li s + 16 4.560521 1 Li py 74 3.628832 5 Li px + 134 3.611882 7 Li pz 104 -1.923122 6 Li py + 98 1.392111 6 Li s 75 1.233351 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.701616D-02 - MO Center= 1.8D-01, -5.3D-01, 2.3D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.579153D-02 + MO Center= 3.4D-01, -6.4D-01, 3.6D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.026642 6 Li pz 131 3.992540 7 Li s - 103 -3.925246 6 Li px 73 -3.855574 5 Li s - 17 -3.743402 1 Li pz 15 3.713483 1 Li px - 134 -3.563266 7 Li pz 74 3.531727 5 Li px - 127 1.056340 7 Li s 69 -1.039180 5 Li s + 105 -4.146262 6 Li pz 103 4.054358 6 Li px + 74 -3.306088 5 Li px 134 3.302340 7 Li pz + 15 -3.125207 1 Li px 17 3.140716 1 Li pz + 73 2.247731 5 Li s 131 -2.208640 7 Li s + 132 1.063263 7 Li px 101 0.994950 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.409327D-02 - MO Center= 1.8D+00, -1.4D+00, 1.8D+00, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.301623D-02 + MO Center= 1.6D+00, -1.5D+00, 1.6D+00, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.013702 6 Li s 14 45.627449 1 Li s - 103 8.851846 6 Li px 105 8.679404 6 Li pz - 15 7.535052 1 Li px 17 7.470113 1 Li pz - 98 2.539811 6 Li s 10 -2.313021 1 Li s - 150 1.651001 8 H s 43 -1.446758 3 H s + 14 49.514972 1 Li s 102 -48.158300 6 Li s + 103 8.984347 6 Li px 105 8.797801 6 Li pz + 15 7.886996 1 Li px 17 7.808424 1 Li pz + 10 -2.295167 1 Li s 98 2.155463 6 Li s + 150 1.642504 8 H s 16 1.430809 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.267030D-02 - MO Center= -1.5D+00, 5.7D-01, -1.5D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-2.197519D-02 + MO Center= -1.5D+00, 6.7D-01, -1.5D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.961730 5 Li s 131 -17.664193 7 Li s - 76 5.209722 5 Li pz 132 -5.113397 7 Li px - 105 2.642563 6 Li pz 33 -2.530754 2 H s - 53 2.495379 4 H s 103 -2.490686 6 Li px - 134 2.245019 7 Li pz 17 2.229460 1 Li pz + 73 17.780274 5 Li s 131 -17.598935 7 Li s + 76 5.174068 5 Li pz 132 -5.109396 7 Li px + 105 2.743451 6 Li pz 103 -2.548695 6 Li px + 33 -2.480502 2 H s 53 2.435576 4 H s + 134 2.237060 7 Li pz 74 -2.167774 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.062635D-02 - MO Center= -8.0D-01, -5.7D-01, -8.6D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-1.979460D-02 + MO Center= -6.8D-01, -3.6D-01, -6.9D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.648848 1 Li s 102 -10.046412 6 Li s - 10 7.533125 1 Li s 131 -6.673119 7 Li s - 73 -6.535583 5 Li s 69 -4.624906 5 Li s - 127 -4.565465 7 Li s 15 3.716722 1 Li px - 17 3.676971 1 Li pz 12 2.830306 1 Li py + 14 19.090813 1 Li s 102 -9.126921 6 Li s + 10 7.574575 1 Li s 73 -4.848963 5 Li s + 131 -4.865367 7 Li s 69 -4.571938 5 Li s + 127 -4.560620 7 Li s 15 3.358327 1 Li px + 17 3.320479 1 Li pz 12 2.897432 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.750802D-02 - MO Center= -4.3D-01, 7.8D-01, -4.2D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-1.717102D-02 + MO Center= -3.5D-01, 9.9D-01, -3.9D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.190674 7 Li s 73 21.943748 5 Li s - 17 10.152674 1 Li pz 15 -9.862190 1 Li px - 69 -5.253389 5 Li s 127 5.263099 7 Li s - 134 3.976241 7 Li pz 75 -3.933986 5 Li py - 133 3.907364 7 Li py 74 -3.845300 5 Li px + 131 -23.958230 7 Li s 73 23.339998 5 Li s + 17 10.583023 1 Li pz 15 -10.196932 1 Li px + 69 -4.864630 5 Li s 127 4.833282 7 Li s + 134 4.314453 7 Li pz 75 -4.211495 5 Li py + 133 4.184874 7 Li py 74 -4.130681 5 Li px - Vector 39 Occ=0.000000D+00 E=-1.712153D-02 - MO Center= -9.2D-01, -6.6D-01, -9.2D-01, r^2= 5.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.698307D-02 + MO Center= -1.0D+00, -4.7D-01, -9.9D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.423724 1 Li s 73 -10.956791 5 Li s - 131 -10.442264 7 Li s 102 -9.421865 6 Li s - 98 -5.392283 6 Li s 33 4.433460 2 H s - 53 4.392151 4 H s 16 3.989550 1 Li py - 15 3.870396 1 Li px 17 3.519852 1 Li pz + 14 29.513229 1 Li s 73 -11.274940 5 Li s + 131 -10.153796 7 Li s 102 -7.488772 6 Li s + 98 -5.193221 6 Li s 33 4.349242 2 H s + 53 4.291133 4 H s 15 4.031829 1 Li px + 16 3.620424 1 Li py 17 3.411417 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.417798D-02 - MO Center= -8.9D-02, -2.6D-02, -9.6D-02, r^2= 4.6D+01 + Vector 40 Occ=0.000000D+00 E=-1.373458D-02 + MO Center= 4.6D-01, -3.9D-01, 4.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.378736 1 Li s 102 -33.022410 6 Li s - 10 8.627809 1 Li s 98 -7.404223 6 Li s - 103 5.163049 6 Li px 105 5.100899 6 Li pz - 15 3.159575 1 Li px 99 3.161515 6 Li px - 16 3.139399 1 Li py 13 3.100809 1 Li pz + 14 45.856372 1 Li s 102 -29.276816 6 Li s + 73 -8.529982 5 Li s 131 -8.421616 7 Li s + 10 8.190045 1 Li s 98 -7.454450 6 Li s + 16 5.074856 1 Li py 103 4.422371 6 Li px + 105 4.368749 6 Li pz 15 3.461084 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.325007D-02 - MO Center= -4.8D-01, 5.3D-01, -4.7D-01, r^2= 5.4D+01 + Vector 41 Occ=0.000000D+00 E=-1.207644D-02 + MO Center= -9.2D-01, 5.5D-01, -9.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.888524 1 Li s 73 -17.227545 5 Li s - 131 -17.140550 7 Li s 102 6.645618 6 Li s - 16 5.309324 1 Li py 134 3.419116 7 Li pz - 74 3.384718 5 Li px 76 -2.760554 5 Li pz - 132 -2.703620 7 Li px 43 1.839292 3 H s + 102 20.710924 6 Li s 73 -15.495768 5 Li s + 131 -15.406441 7 Li s 14 9.415466 1 Li s + 16 3.778365 1 Li py 103 -3.291068 6 Li px + 105 -3.249418 6 Li pz 76 -2.976664 5 Li pz + 132 -2.925763 7 Li px 43 2.724244 3 H s - Vector 42 Occ=0.000000D+00 E= 1.351203D-03 - MO Center= -1.8D-01, -1.1D+00, -2.0D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E= 1.536965D-03 + MO Center= -3.2D-01, -9.1D-01, -3.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.781633 1 Li s 73 -10.867286 5 Li s - 131 -10.592225 7 Li s 102 6.895932 6 Li s - 10 6.786761 1 Li s 69 -5.215127 5 Li s - 127 -5.213940 7 Li s 98 -4.641880 6 Li s - 16 3.603490 1 Li py 12 2.239797 1 Li py + 14 18.866374 1 Li s 73 -10.620320 5 Li s + 131 -10.360939 7 Li s 10 7.480496 1 Li s + 69 -5.241972 5 Li s 127 -5.245537 7 Li s + 98 -4.253087 6 Li s 102 4.146579 6 Li s + 16 3.672130 1 Li py 12 2.285544 1 Li py - Vector 43 Occ=0.000000D+00 E= 3.601375D-03 - MO Center= -3.8D-01, -2.2D+00, -6.4D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 3.870323D-03 + MO Center= -5.2D-01, -2.2D+00, -6.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.041055 7 Li s 73 16.887513 5 Li s - 17 7.928456 1 Li pz 15 -7.658555 1 Li px - 53 2.222686 4 H s 134 2.175383 7 Li pz - 75 -2.149838 5 Li py 133 2.128982 7 Li py - 74 -2.107489 5 Li px 33 -1.991980 2 H s + 131 -16.583037 7 Li s 73 16.238807 5 Li s + 17 7.578488 1 Li pz 15 -7.367989 1 Li px + 134 2.144013 7 Li pz 53 2.126584 4 H s + 75 -2.065087 5 Li py 133 2.068221 7 Li py + 74 -2.048821 5 Li px 33 -2.029721 2 H s - Vector 44 Occ=0.000000D+00 E= 3.944435D-03 - MO Center= -4.7D-01, 9.6D-01, -2.3D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 4.759195D-03 + MO Center= -4.7D-01, 9.5D-01, -4.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.400306 1 Li s 69 -3.336662 5 Li s - 127 -3.337864 7 Li s 98 -2.951899 6 Li s - 102 -2.247190 6 Li s 131 2.251397 7 Li s - 14 1.471459 1 Li s 15 1.460443 1 Li px - 33 1.332849 2 H s 99 1.084355 6 Li px + 14 8.559345 1 Li s 102 -4.584191 6 Li s + 10 3.677451 1 Li s 69 -3.530619 5 Li s + 127 -3.518520 7 Li s 98 -3.314961 6 Li s + 15 1.802931 1 Li px 17 1.535536 1 Li pz + 73 -1.336839 5 Li s 33 1.276434 2 H s - Vector 45 Occ=0.000000D+00 E= 7.736708D-03 - MO Center= -7.4D-01, -1.3D+00, -7.5D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 7.327817D-03 + MO Center= -7.3D-01, -1.3D+00, -7.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.323865 7 Li s 73 14.011941 5 Li s - 17 4.655301 1 Li pz 15 -4.399514 1 Li px - 33 -4.209371 2 H s 53 4.180358 4 H s - 133 2.529584 7 Li py 75 -2.482149 5 Li py - 134 1.560171 7 Li pz 74 -1.464803 5 Li px + 73 13.310472 5 Li s 131 -13.300325 7 Li s + 33 -4.385651 2 H s 53 4.357191 4 H s + 17 4.119857 1 Li pz 15 -3.998599 1 Li px + 75 -2.346868 5 Li py 133 2.342824 7 Li py + 134 1.450657 7 Li pz 74 -1.415456 5 Li px - Vector 46 Occ=0.000000D+00 E= 8.992574D-03 - MO Center= -3.4D-01, -3.6D-01, -2.9D-01, r^2= 4.7D+01 + Vector 46 Occ=0.000000D+00 E= 9.730285D-03 + MO Center= -1.6D-01, -2.9D-01, -1.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.627101 1 Li s 73 -13.893918 5 Li s - 131 -12.978396 7 Li s 102 -5.498101 6 Li s - 15 3.274087 1 Li px 76 -3.112503 5 Li pz - 132 -2.994522 7 Li px 17 2.927973 1 Li pz - 16 2.183744 1 Li py 74 2.094112 5 Li px + 14 32.859682 1 Li s 73 -14.548994 5 Li s + 131 -14.097473 7 Li s 102 -4.135505 6 Li s + 76 -3.258725 5 Li pz 132 -3.171261 7 Li px + 15 3.142810 1 Li px 17 2.976127 1 Li pz + 10 -2.180696 1 Li s 74 2.170979 5 Li px - Vector 47 Occ=0.000000D+00 E= 1.442421D-02 - MO Center= -5.5D-01, -3.5D-01, -5.2D-01, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.398918D-02 + MO Center= -5.1D-01, -2.2D-01, -5.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.281625 7 Li s 73 14.024942 5 Li s - 53 3.957436 4 H s 33 -3.911373 2 H s - 17 3.067134 1 Li pz 15 -2.998028 1 Li px - 132 -2.594832 7 Li px 76 2.557600 5 Li pz - 69 -2.411274 5 Li s 127 2.421469 7 Li s + 131 -11.374669 7 Li s 73 11.011557 5 Li s + 53 3.299722 4 H s 33 -3.274351 2 H s + 132 -2.267636 7 Li px 76 2.206988 5 Li pz + 127 2.170523 7 Li s 69 -2.130413 5 Li s + 134 2.040587 7 Li pz 17 1.972901 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.756035D-02 - MO Center= 5.3D-01, -1.5D+00, 5.4D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.846016D-02 + MO Center= 5.0D-01, -1.3D+00, 5.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.757406 6 Li s 131 -12.372573 7 Li s - 73 -12.103709 5 Li s 98 -8.561891 6 Li s - 14 3.661696 1 Li s 103 -3.350122 6 Li px - 105 -3.280362 6 Li pz 132 -3.046358 7 Li px - 76 -3.020506 5 Li pz 16 2.640837 1 Li py + 102 21.241455 6 Li s 131 -11.524051 7 Li s + 73 -11.357164 5 Li s 98 -8.843428 6 Li s + 103 -3.230440 6 Li px 105 -3.162105 6 Li pz + 132 -2.873340 7 Li px 76 -2.859021 5 Li pz + 14 2.671409 1 Li s 33 2.670717 2 H s - Vector 49 Occ=0.000000D+00 E= 2.309676D-02 - MO Center= -9.9D-01, -1.1D+00, -9.9D-01, r^2= 4.1D+01 + Vector 49 Occ=0.000000D+00 E= 2.328520D-02 + MO Center= -9.4D-01, -1.1D+00, -9.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.966113 6 Li s 14 -14.032379 1 Li s - 98 -4.920975 6 Li s 17 -3.779685 1 Li pz - 15 -3.735938 1 Li px 10 3.650611 1 Li s - 103 -3.389901 6 Li px 105 -3.334673 6 Li pz - 73 -2.896634 5 Li s 131 -2.671046 7 Li s + 102 18.213195 6 Li s 14 -10.780871 1 Li s + 98 -5.661548 6 Li s 73 -4.096670 5 Li s + 10 3.996601 1 Li s 131 -3.841264 7 Li s + 17 -3.498426 1 Li pz 15 -3.449158 1 Li px + 103 -3.266204 6 Li px 105 -3.217038 6 Li pz - Vector 50 Occ=0.000000D+00 E= 2.740831D-02 - MO Center= -7.6D-01, -5.8D-01, -7.0D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 2.693562D-02 + MO Center= -7.4D-01, -4.5D-01, -6.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.988877 5 Li s 131 -28.002549 7 Li s - 17 9.186112 1 Li pz 15 -9.092470 1 Li px - 134 4.249982 7 Li pz 74 -4.168288 5 Li px - 33 4.084705 2 H s 53 -4.092891 4 H s - 75 -3.520111 5 Li py 133 3.507603 7 Li py + 73 29.294831 5 Li s 131 -29.362334 7 Li s + 17 9.300599 1 Li pz 15 -9.185571 1 Li px + 134 4.461129 7 Li pz 74 -4.368568 5 Li px + 75 -3.759151 5 Li py 133 3.741462 7 Li py + 76 3.664346 5 Li pz 132 -3.613175 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.864807D-02 - MO Center= 1.3D-01, -7.2D-01, 1.6D-01, r^2= 3.9D+01 + Vector 51 Occ=0.000000D+00 E= 2.891194D-02 + MO Center= 1.3D-01, -6.6D-01, 1.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.402748 5 Li s 131 -13.415516 7 Li s - 69 -3.276247 5 Li s 127 3.272138 7 Li s - 105 3.103324 6 Li pz 103 -3.021110 6 Li px - 76 2.954540 5 Li pz 132 -2.962725 7 Li px - 17 2.613467 1 Li pz 15 -2.560017 1 Li px + 73 12.635971 5 Li s 131 -12.638585 7 Li s + 69 -3.238188 5 Li s 127 3.222192 7 Li s + 105 3.164383 6 Li pz 103 -3.097991 6 Li px + 76 2.871535 5 Li pz 132 -2.879019 7 Li px + 17 2.191046 1 Li pz 15 -2.149350 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.203613D-02 - MO Center= 1.5D-01, -1.8D+00, 1.5D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.186265D-02 + MO Center= -1.2D-01, -1.5D+00, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.322151 1 Li s 102 -15.743122 6 Li s - 131 -11.540384 7 Li s 73 -11.462791 5 Li s - 33 4.771490 2 H s 53 4.710381 4 H s - 98 -4.618424 6 Li s 15 3.480938 1 Li px - 17 3.479636 1 Li pz 16 2.904812 1 Li py + 14 40.726700 1 Li s 102 -16.871189 6 Li s + 73 -11.668632 5 Li s 131 -11.609493 7 Li s + 33 4.931261 2 H s 53 4.905451 4 H s + 15 3.656004 1 Li px 17 3.605415 1 Li pz + 16 3.072373 1 Li py 103 2.923717 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.404405D-02 - MO Center= -2.7D-01, -1.7D-01, -2.9D-01, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 3.469774D-02 + MO Center= 1.1D-01, -3.7D-01, 9.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.145401 1 Li s 102 -8.061089 6 Li s - 73 -7.505839 5 Li s 131 -7.074229 7 Li s - 98 5.579896 6 Li s 69 -4.293116 5 Li s - 127 -4.305443 7 Li s 16 2.850065 1 Li py - 43 2.592488 3 H s 100 2.202879 6 Li py + 98 6.961131 6 Li s 14 6.541218 1 Li s + 69 -3.947886 5 Li s 127 -3.956942 7 Li s + 102 -2.770237 6 Li s 100 2.586051 6 Li py + 43 2.475332 3 H s 72 -2.030275 5 Li pz + 128 -2.009712 7 Li px 73 -1.927686 5 Li s - Vector 54 Occ=0.000000D+00 E= 4.759744D-02 - MO Center= -8.4D-01, -1.7D+00, -8.4D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.702374D-02 + MO Center= -9.6D-01, -1.7D+00, -9.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.947052 1 Li s 73 -14.430502 5 Li s - 131 -14.392286 7 Li s 10 -13.700494 1 Li s - 102 -8.818121 6 Li s 69 4.414325 5 Li s - 127 4.395540 7 Li s 16 4.168092 1 Li py - 98 4.053461 6 Li s 33 -3.421498 2 H s + 14 41.330688 1 Li s 73 -15.313561 5 Li s + 131 -15.263997 7 Li s 10 -14.100032 1 Li s + 102 -9.318666 6 Li s 16 4.447688 1 Li py + 98 4.081773 6 Li s 69 4.025831 5 Li s + 127 4.021120 7 Li s 15 3.537568 1 Li px - Vector 55 Occ=0.000000D+00 E= 6.024914D-02 - MO Center= -8.6D-01, -1.0D+00, -8.4D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 6.008282D-02 + MO Center= -8.4D-01, -8.9D-01, -8.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.907099 6 Li s 98 -5.026184 6 Li s - 131 -4.885221 7 Li s 73 -4.504048 5 Li s - 14 3.798916 1 Li s 10 -2.912187 1 Li s - 12 -2.587039 1 Li py 127 2.543366 7 Li s - 69 2.379327 5 Li s 16 2.206485 1 Li py + 102 7.832797 6 Li s 98 -4.669142 6 Li s + 131 -4.204827 7 Li s 73 -3.993565 5 Li s + 10 -3.075080 1 Li s 12 -2.733547 1 Li py + 127 2.708082 7 Li s 69 2.607731 5 Li s + 16 1.992316 1 Li py 15 -1.651710 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.618176D-02 - MO Center= 1.4D-01, -4.2D-01, 1.0D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.654611D-02 + MO Center= 1.7D-01, -3.7D-01, 1.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.787071 5 Li s 131 -9.581642 7 Li s - 33 -4.727898 2 H s 53 4.629339 4 H s - 69 -4.621335 5 Li s 127 4.486700 7 Li s - 17 2.595843 1 Li pz 15 -2.506713 1 Li px - 76 1.933213 5 Li pz 132 -1.880119 7 Li px + 73 10.003043 5 Li s 131 -9.914982 7 Li s + 33 -4.725701 2 H s 53 4.674262 4 H s + 69 -4.671641 5 Li s 127 4.589520 7 Li s + 17 2.732507 1 Li pz 15 -2.642832 1 Li px + 134 1.919587 7 Li pz 74 -1.906000 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.540567D-02 - MO Center= -4.4D-01, -6.2D-01, -4.8D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 7.319429D-02 + MO Center= -3.0D-01, 1.9D-01, -3.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.924288 2 H s 53 7.934731 4 H s - 10 -5.797376 1 Li s 98 -2.702824 6 Li s - 150 1.942086 8 H s 43 -1.906774 3 H s - 11 -1.842931 1 Li px 102 -1.772561 6 Li s - 13 -1.671450 1 Li pz 12 -1.368433 1 Li py + 33 7.362905 2 H s 53 7.363772 4 H s + 102 -7.323725 6 Li s 14 4.881385 1 Li s + 10 -4.268753 1 Li s 98 -3.360247 6 Li s + 43 -3.180920 3 H s 150 3.180868 8 H s + 42 1.676629 3 H s 149 -1.471178 8 H s - Vector 58 Occ=0.000000D+00 E= 7.592507D-02 - MO Center= 2.8D-01, 2.5D+00, 2.8D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.398508D-02 + MO Center= 9.9D-02, 1.5D+00, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.974332 6 Li s 14 -19.182428 1 Li s - 43 5.223142 3 H s 150 -5.163293 8 H s - 10 -3.540022 1 Li s 103 -3.492491 6 Li px - 105 -3.442780 6 Li pz 98 2.948933 6 Li s - 42 -2.509228 3 H s 149 2.486608 8 H s + 102 -22.339604 6 Li s 14 20.590578 1 Li s + 43 -4.611807 3 H s 150 4.516858 8 H s + 10 4.165601 1 Li s 103 3.590874 6 Li px + 105 3.533749 6 Li pz 53 -3.168207 4 H s + 33 -3.119932 2 H s 17 2.448684 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.863508D-02 - MO Center= -6.8D-01, -1.3D+00, -6.4D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 7.754066D-02 + MO Center= -6.7D-01, -1.3D+00, -6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.904385 5 Li s 127 -4.900286 7 Li s - 73 -4.454513 5 Li s 131 4.424065 7 Li s - 13 3.797509 1 Li pz 11 -3.627685 1 Li px - 15 2.645607 1 Li px 17 -2.651983 1 Li pz - 130 1.835634 7 Li pz 70 -1.769869 5 Li px + 69 4.629847 5 Li s 127 -4.621941 7 Li s + 73 -3.974099 5 Li s 131 3.963688 7 Li s + 13 3.696272 1 Li pz 11 -3.585133 1 Li px + 15 2.535608 1 Li px 17 -2.547619 1 Li pz + 130 1.804562 7 Li pz 70 -1.770142 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.835972D-02 - MO Center= 1.4D-01, -8.1D-01, 1.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.848767D-02 + MO Center= 1.6D-01, -8.0D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.516755 1 Li s 98 -6.366478 6 Li s - 73 -4.959909 5 Li s 131 -4.970115 7 Li s - 10 4.823636 1 Li s 33 3.811339 2 H s - 53 3.819765 4 H s 69 -3.471360 5 Li s - 127 -3.403981 7 Li s 99 1.803849 6 Li px + 14 10.170217 1 Li s 98 -6.606393 6 Li s + 10 5.509040 1 Li s 73 -4.936694 5 Li s + 131 -4.933163 7 Li s 33 3.575598 2 H s + 53 3.565246 4 H s 69 -3.519235 5 Li s + 127 -3.505667 7 Li s 99 1.906399 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.197972D-01 - MO Center= -6.0D-01, -3.9D-01, -6.3D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.202398D-01 + MO Center= -5.7D-01, -3.0D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.779721 4 H s 33 1.726133 2 H s - 32 -0.880144 2 H s 52 0.873898 4 H s - 13 -0.765142 1 Li pz 11 0.749707 1 Li px - 83 0.624897 5 Li dxx 146 -0.610591 7 Li dzz - 142 0.438558 7 Li dxy 87 -0.433116 5 Li dyz + 53 -1.504096 4 H s 33 1.427535 2 H s + 32 -0.839457 2 H s 52 0.816266 4 H s + 11 0.623127 1 Li px 83 0.614014 5 Li dxx + 13 -0.602759 1 Li pz 146 -0.586490 7 Li dzz + 142 0.445408 7 Li dxy 87 -0.435265 5 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.207546D-01 - MO Center= -2.3D-01, -8.0D-01, -2.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.208941D-01 + MO Center= -2.9D-01, -6.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.177185 1 Li s 98 -2.057422 6 Li s - 14 1.705973 1 Li s 33 -1.450272 2 H s - 73 -1.411351 5 Li s 131 -1.383372 7 Li s - 53 -1.334689 4 H s 94 0.986175 6 Li s - 102 0.990139 6 Li s 99 0.909540 6 Li px + 10 2.044413 1 Li s 98 -2.041414 6 Li s + 14 1.428916 1 Li s 73 -1.396995 5 Li s + 131 -1.395710 7 Li s 102 1.252688 6 Li s + 33 -1.151704 2 H s 53 -1.076370 4 H s + 94 0.871441 6 Li s 99 0.858183 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.262118D-01 - MO Center= -1.2D-01, -8.0D-01, -1.1D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.284044D-01 + MO Center= -7.3D-02, -7.7D-01, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.798792 4 H s 33 3.778070 2 H s - 11 1.362559 1 Li px 13 -1.356155 1 Li pz - 32 -0.763908 2 H s 52 0.746860 4 H s - 17 0.675098 1 Li pz 15 -0.663923 1 Li px - 86 0.568266 5 Li dyy 144 -0.565960 7 Li dyy + 33 3.741274 2 H s 53 -3.705702 4 H s + 13 -1.287549 1 Li pz 11 1.280504 1 Li px + 32 -0.765934 2 H s 52 0.762692 4 H s + 17 0.593717 1 Li pz 15 -0.574967 1 Li px + 86 0.564187 5 Li dyy 144 -0.560397 7 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.344693D-01 - MO Center= -5.2D-01, -7.4D-01, -5.0D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.333671D-01 + MO Center= -4.8D-01, -6.9D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.531317 1 Li s 98 -3.775755 6 Li s - 69 -2.713582 5 Li s 127 -2.706830 7 Li s - 33 2.269582 2 H s 53 2.246820 4 H s - 14 2.027975 1 Li s 12 1.263496 1 Li py - 99 1.167069 6 Li px 101 1.142939 6 Li pz + 10 6.059472 1 Li s 98 -4.082574 6 Li s + 69 -2.819784 5 Li s 127 -2.824638 7 Li s + 14 2.323855 1 Li s 53 2.175045 4 H s + 33 2.158049 2 H s 12 1.319285 1 Li py + 99 1.257791 6 Li px 101 1.238222 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.571680D-01 - MO Center= -6.3D-01, -4.3D-01, -6.2D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.585992D-01 + MO Center= -6.1D-01, -3.4D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.022699 5 Li s 131 -3.015255 7 Li s - 33 -2.599646 2 H s 53 2.609918 4 H s - 17 1.282068 1 Li pz 15 -1.260128 1 Li px - 85 -0.945228 5 Li dxz 143 0.937139 7 Li dxz - 86 -0.607610 5 Li dyy 144 0.604678 7 Li dyy + 131 -2.839228 7 Li s 73 2.811806 5 Li s + 53 2.245884 4 H s 33 -2.194684 2 H s + 17 1.221630 1 Li pz 15 -1.203103 1 Li px + 85 -0.940044 5 Li dxz 143 0.935356 7 Li dxz + 86 -0.614036 5 Li dyy 144 0.602413 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.602808D-01 - MO Center= -3.5D-01, -6.6D-01, -3.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.612192D-01 + MO Center= -3.1D-01, -6.5D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.812395 1 Li s 98 -3.155919 6 Li s - 53 2.583806 4 H s 33 2.560331 2 H s - 102 1.929896 6 Li s 69 -1.895461 5 Li s - 127 -1.880566 7 Li s 131 -1.627745 7 Li s - 14 1.618963 1 Li s 73 -1.624453 5 Li s + 10 4.651946 1 Li s 98 -2.691295 6 Li s + 33 2.304537 2 H s 53 2.252231 4 H s + 102 2.104922 6 Li s 69 -1.798471 5 Li s + 127 -1.797828 7 Li s 73 -1.690737 5 Li s + 131 -1.628610 7 Li s 14 1.458680 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.691089D-01 - MO Center= 5.1D-02, -8.8D-01, 6.4D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.690670D-01 + MO Center= 2.6D-02, -8.1D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.962567 2 H s 53 -0.940669 4 H s - 142 0.915441 7 Li dxy 87 -0.902652 5 Li dyz - 116 -0.857650 6 Li dyz 52 -0.844005 4 H s - 113 0.846244 6 Li dxy 32 0.836332 2 H s - 84 -0.700274 5 Li dxy 145 0.691554 7 Li dyz + 142 -0.894727 7 Li dxy 87 0.884940 5 Li dyz + 33 -0.855601 2 H s 53 0.840811 4 H s + 116 0.825106 6 Li dyz 113 -0.812111 6 Li dxy + 52 0.806182 4 H s 32 -0.802092 2 H s + 84 0.709794 5 Li dxy 145 -0.702304 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.967396D-01 - MO Center= -9.6D-02, -6.3D-01, -1.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.986616D-01 + MO Center= -1.1D-01, -5.9D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.669655 6 Li s 10 2.220577 1 Li s - 98 -1.664098 6 Li s 73 -1.476290 5 Li s - 131 -1.451282 7 Li s 87 -1.057307 5 Li dyz - 142 -1.048052 7 Li dxy 14 -0.834438 1 Li s - 103 -0.618142 6 Li px 105 -0.612128 6 Li pz + 102 3.011637 6 Li s 10 2.424576 1 Li s + 98 -1.502787 6 Li s 73 -1.461990 5 Li s + 131 -1.461046 7 Li s 87 -1.058429 5 Li dyz + 142 -1.054478 7 Li dxy 11 0.673534 1 Li px + 13 0.663763 1 Li pz 115 0.586810 6 Li dyy - Vector 69 Occ=0.000000D+00 E= 2.064213D-01 - MO Center= 1.5D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.073768D-01 + MO Center= 1.4D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.990287 1 Li s 33 3.307055 2 H s - 53 3.251815 4 H s 10 2.800943 1 Li s - 69 -2.602020 5 Li s 127 -2.578199 7 Li s - 98 -2.132388 6 Li s 73 -1.907626 5 Li s - 131 -1.856778 7 Li s 114 1.592986 6 Li dxz + 14 3.484101 1 Li s 10 2.999063 1 Li s + 33 2.945304 2 H s 53 2.845598 4 H s + 69 -2.500290 5 Li s 127 -2.470404 7 Li s + 98 -1.912817 6 Li s 73 -1.751097 5 Li s + 131 -1.680971 7 Li s 114 1.553788 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.115990D-01 - MO Center= -4.6D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.102913D-01 + MO Center= -4.8D-01, -1.1D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.017666 4 H s 33 2.868744 2 H s - 131 2.189184 7 Li s 73 -2.129517 5 Li s - 17 -1.331611 1 Li pz 15 1.300798 1 Li px - 7 1.276074 1 Li px 9 -1.276217 1 Li pz - 145 1.096965 7 Li dyz 84 -1.090533 5 Li dxy + 53 -2.695339 4 H s 33 2.552125 2 H s + 131 1.859630 7 Li s 73 -1.793089 5 Li s + 7 1.232172 1 Li px 9 -1.235927 1 Li pz + 17 -1.206901 1 Li pz 15 1.179374 1 Li px + 145 1.108028 7 Li dyz 84 -1.095956 5 Li dxy - Vector 71 Occ=0.000000D+00 E= 2.223946D-01 - MO Center= 2.6D-02, -1.1D+00, 3.2D-02, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.229398D-01 + MO Center= 2.1D-02, -1.1D+00, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.776111 6 Li s 10 2.679836 1 Li s - 127 -2.413848 7 Li s 69 -2.384122 5 Li s - 102 -1.697730 6 Li s 131 1.578763 7 Li s - 73 1.534261 5 Li s 53 -1.517840 4 H s - 14 -1.480637 1 Li s 33 -1.465572 2 H s + 98 4.713525 6 Li s 10 2.638201 1 Li s + 69 -2.378880 5 Li s 127 -2.385149 7 Li s + 102 -2.240615 6 Li s 131 1.521279 7 Li s + 73 1.503436 5 Li s 53 -1.396025 4 H s + 33 -1.385958 2 H s 99 -1.262789 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.423106D-01 - MO Center= -2.0D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.430090D-01 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.356734 1 Li s 98 -5.392810 6 Li s - 53 4.458050 4 H s 33 4.385244 2 H s - 102 -2.416588 6 Li s 131 -1.846595 7 Li s - 6 -1.727295 1 Li s 73 -1.715028 5 Li s - 99 1.412021 6 Li px 101 1.369186 6 Li pz + 14 6.605536 1 Li s 98 -5.239443 6 Li s + 33 4.045614 2 H s 53 4.063940 4 H s + 102 -2.744932 6 Li s 131 -1.788806 7 Li s + 73 -1.720408 5 Li s 6 -1.693365 1 Li s + 99 1.391906 6 Li px 101 1.362950 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.452431D-01 - MO Center= -1.4D-01, -1.3D+00, -1.3D-01, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.457699D-01 + MO Center= -3.9D-01, -1.4D+00, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.579746 2 H s 53 -2.364857 4 H s - 69 2.267875 5 Li s 127 -2.270885 7 Li s - 73 -2.233800 5 Li s 131 2.131810 7 Li s - 32 2.073699 2 H s 52 -2.013785 4 H s - 24 1.033189 1 Li dxx 29 -1.037491 1 Li dzz + 32 2.031844 2 H s 33 2.001811 2 H s + 52 -2.002711 4 H s 53 -1.906094 4 H s + 73 -1.838142 5 Li s 131 1.806833 7 Li s + 127 -1.795785 7 Li s 69 1.779696 5 Li s + 24 1.237653 1 Li dxx 29 -1.237792 1 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.552793D-01 - MO Center= -6.4D-01, -9.8D-01, -6.2D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.548662D-01 + MO Center= -3.5D-01, -8.0D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.522722 5 Li s 127 -1.525435 7 Li s - 24 -1.085324 1 Li dxx 29 1.084777 1 Li dzz - 33 0.952441 2 H s 73 -0.916833 5 Li s - 53 -0.880952 4 H s 131 0.869109 7 Li s - 72 0.740383 5 Li pz 128 -0.741800 7 Li px + 69 1.973137 5 Li s 127 -1.980819 7 Li s + 33 1.299307 2 H s 53 -1.271772 4 H s + 73 -1.256128 5 Li s 131 1.240420 7 Li s + 128 -0.880785 7 Li px 72 0.875350 5 Li pz + 116 0.864678 6 Li dyz 113 -0.858819 6 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.760455D-01 - MO Center= 1.9D-02, -8.8D-01, -3.0D-02, r^2= 1.6D+01 + Vector 75 Occ=0.000000D+00 E= 2.773499D-01 + MO Center= -9.5D-02, -9.0D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.585520 1 Li s 131 -4.387373 7 Li s - 52 4.211738 4 H s 73 -4.181144 5 Li s - 32 4.134571 2 H s 53 3.860912 4 H s - 33 3.788294 2 H s 94 -3.448846 6 Li s - 10 -3.083160 1 Li s 65 -2.252063 5 Li s + 14 8.299900 1 Li s 131 -3.993382 7 Li s + 52 3.963615 4 H s 32 3.936427 2 H s + 73 -3.899680 5 Li s 10 -3.420210 1 Li s + 53 3.137704 4 H s 33 3.110758 2 H s + 94 -2.866793 6 Li s 65 -1.885599 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.848973D-01 - MO Center= -5.7D-01, -1.0D+00, -5.8D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.855936D-01 + MO Center= -5.1D-01, -1.0D+00, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.548589 1 Li s 102 -5.876140 6 Li s - 53 -2.666301 4 H s 33 -2.630094 2 H s - 73 -2.489914 5 Li s 131 -2.392938 7 Li s - 10 1.758831 1 Li s 98 1.668419 6 Li s - 94 1.406450 6 Li s 12 1.086612 1 Li py + 14 10.633969 1 Li s 102 -6.315467 6 Li s + 33 -2.722750 2 H s 53 -2.730373 4 H s + 73 -2.324569 5 Li s 131 -2.287091 7 Li s + 10 1.838162 1 Li s 94 1.807829 6 Li s + 98 1.629398 6 Li s 95 -1.361984 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.024260D-01 - MO Center= -2.6D-01, -8.1D-01, -2.3D-01, r^2= 1.9D+01 + Vector 77 Occ=0.000000D+00 E= 3.048517D-01 + MO Center= -2.8D-01, -7.4D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.925756 5 Li s 131 -8.872152 7 Li s - 32 -4.870747 2 H s 52 4.833740 4 H s - 33 -4.239638 2 H s 53 4.232998 4 H s - 123 3.087315 7 Li s 65 -3.053368 5 Li s - 95 -2.719584 6 Li px 68 -2.689068 5 Li pz + 73 8.493708 5 Li s 131 -8.486884 7 Li s + 32 -4.781056 2 H s 52 4.707413 4 H s + 53 3.599488 4 H s 33 -3.509242 2 H s + 123 3.056776 7 Li s 65 -2.833753 5 Li s + 95 -2.767074 6 Li px 124 2.499755 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.047770D-01 - MO Center= 3.2D-02, -7.4D-01, -4.8D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.054192D-01 + MO Center= 1.5D-01, -6.0D-01, -3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.712875 1 Li s 10 -7.461936 1 Li s - 102 -7.087498 6 Li s 94 3.731598 6 Li s - 98 3.590643 6 Li s 6 -3.227809 1 Li s - 7 -3.138377 1 Li px 9 -3.012571 1 Li pz - 97 -2.975948 6 Li pz 95 -2.872851 6 Li px + 14 -7.473371 1 Li s 10 7.278510 1 Li s + 102 7.164506 6 Li s 94 -3.965247 6 Li s + 98 -3.812095 6 Li s 97 3.291636 6 Li pz + 7 3.216356 1 Li px 6 3.094991 1 Li s + 9 3.019404 1 Li pz 95 2.917327 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.298832D-01 - MO Center= -3.0D-01, -4.2D-01, -2.1D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.288524D-01 + MO Center= -3.7D-01, 3.8D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.989416 6 Li s 14 -5.842828 1 Li s - 123 2.922528 7 Li s 65 2.819309 5 Li s - 94 -2.742875 6 Li s 26 2.673775 1 Li dxz - 131 -2.466216 7 Li s 98 -2.340183 6 Li s - 127 2.242553 7 Li s 69 2.172400 5 Li s + 102 7.664186 6 Li s 123 3.098859 7 Li s + 65 3.055271 5 Li s 131 -3.018243 7 Li s + 73 -2.858978 5 Li s 14 -2.408468 1 Li s + 127 2.390423 7 Li s 69 2.356726 5 Li s + 26 2.271258 1 Li dxz 94 -1.736688 6 Li s - Vector 80 Occ=0.000000D+00 E= 3.420609D-01 - MO Center= 2.2D-01, 2.5D+00, 2.4D-01, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.345869D-01 + MO Center= 2.0D-01, 1.4D+00, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.190899 1 Li s 102 -4.605487 6 Li s - 73 -3.308243 5 Li s 131 -2.832241 7 Li s - 98 1.853059 6 Li s 42 -1.734079 3 H s - 6 -1.644434 1 Li s 94 1.509053 6 Li s - 149 -1.461473 8 H s 43 1.301980 3 H s + 14 11.575188 1 Li s 102 -8.350274 6 Li s + 98 2.869782 6 Li s 94 2.481672 6 Li s + 95 -1.991254 6 Li px 97 -1.941316 6 Li pz + 73 -1.849391 5 Li s 7 -1.825070 1 Li px + 6 -1.758522 1 Li s 9 -1.757671 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.435604D-01 - MO Center= -3.6D-01, -2.4D-01, -3.6D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.429747D-01 + MO Center= -3.6D-01, -1.6D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.586651 7 Li s 73 9.527249 5 Li s - 9 -2.923767 1 Li pz 7 2.767882 1 Li px - 32 2.773497 2 H s 52 -2.771274 4 H s - 17 2.748769 1 Li pz 15 -2.676368 1 Li px - 53 -2.385669 4 H s 33 2.319665 2 H s + 73 9.563792 5 Li s 131 -9.563352 7 Li s + 9 -2.813923 1 Li pz 7 2.722683 1 Li px + 17 2.671515 1 Li pz 15 -2.615221 1 Li px + 32 2.595488 2 H s 52 -2.587138 4 H s + 65 -2.171335 5 Li s 66 2.162870 5 Li px - Vector 82 Occ=0.000000D+00 E= 3.523493D-01 - MO Center= -3.5D-01, -7.2D-01, -3.2D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.500149D-01 + MO Center= -3.6D-01, -6.1D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.865943 1 Li s 10 -3.220900 1 Li s - 131 -3.065047 7 Li s 73 -2.989457 5 Li s - 6 -2.658359 1 Li s 26 1.260959 1 Li dxz - 127 1.079882 7 Li s 69 1.068884 5 Li s - 27 1.010727 1 Li dyy 53 -0.975613 4 H s + 14 6.775373 1 Li s 10 -3.063091 1 Li s + 131 -3.007251 7 Li s 73 -2.959681 5 Li s + 6 -2.531820 1 Li s 26 1.365659 1 Li dxz + 27 0.967077 1 Li dyy 69 0.875120 5 Li s + 127 0.871430 7 Li s 52 -0.821054 4 H s - Vector 83 Occ=0.000000D+00 E= 3.638310D-01 - MO Center= -6.2D-01, -6.8D-01, -6.5D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.644370D-01 + MO Center= -6.9D-01, -8.0D-01, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.482862 1 Li dyz 25 1.469064 1 Li dxy - 69 -1.322863 5 Li s 127 1.309256 7 Li s - 33 -1.257919 2 H s 53 1.258457 4 H s - 9 -1.052236 1 Li pz 7 1.036641 1 Li px - 85 0.938028 5 Li dxz 143 -0.922781 7 Li dxz + 127 1.507030 7 Li s 69 -1.496167 5 Li s + 28 -1.401849 1 Li dyz 25 1.380647 1 Li dxy + 33 -1.047984 2 H s 13 -1.037423 1 Li pz + 53 1.033526 4 H s 11 1.025992 1 Li px + 85 0.913256 5 Li dxz 143 -0.909309 7 Li dxz - Vector 84 Occ=0.000000D+00 E= 3.663836D-01 - MO Center= -7.5D-01, -4.1D-01, -7.2D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.660488D-01 + MO Center= -6.1D-01, -2.0D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.042349 7 Li s 69 1.020819 5 Li s - 13 0.797826 1 Li pz 11 -0.776441 1 Li px - 130 0.746416 7 Li pz 70 -0.727445 5 Li px - 125 0.658446 7 Li py 67 -0.641742 5 Li py - 65 0.535992 5 Li s 123 -0.525816 7 Li s + 126 -0.690163 7 Li pz 66 0.685468 5 Li px + 63 0.658040 5 Li py 121 -0.658151 7 Li py + 125 0.652189 7 Li py 67 -0.646821 5 Li py + 130 0.634099 7 Li pz 70 -0.627721 5 Li px + 127 -0.603585 7 Li s 69 0.600004 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.734197D-01 - MO Center= -2.7D-01, -3.8D-01, -2.3D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.737498D-01 + MO Center= -2.0D-01, -6.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.825018 1 Li s 102 -3.588832 6 Li s - 73 -1.960174 5 Li s 131 -1.934722 7 Li s - 94 -1.318171 6 Li s 32 1.255654 2 H s - 52 1.240109 4 H s 98 -1.102348 6 Li s - 66 -0.945017 5 Li px 126 -0.943763 7 Li pz + 14 4.312294 1 Li s 102 -2.742047 6 Li s + 98 -1.531507 6 Li s 32 1.468269 2 H s + 52 1.449453 4 H s 10 1.286944 1 Li s + 6 1.242539 1 Li s 94 -1.056741 6 Li s + 124 -0.947687 7 Li px 68 -0.927284 5 Li pz - Vector 86 Occ=0.000000D+00 E= 3.770625D-01 - MO Center= -4.8D-01, -6.7D-01, -5.2D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.790723D-01 + MO Center= -4.6D-01, -2.3D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.516933 1 Li s 10 -2.673137 1 Li s - 53 -2.486739 4 H s 33 -2.453435 2 H s - 6 -1.839768 1 Li s 98 1.750524 6 Li s - 67 -1.333150 5 Li py 125 -1.311288 7 Li py - 69 1.107910 5 Li s 127 1.098279 7 Li s + 14 7.936272 1 Li s 10 -3.041764 1 Li s + 102 -2.689250 6 Li s 131 -2.320213 7 Li s + 73 -2.304185 5 Li s 53 -2.032617 4 H s + 33 -2.006328 2 H s 6 -1.873769 1 Li s + 69 1.300330 5 Li s 127 1.303767 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.830542D-01 - MO Center= 1.0D-01, -8.2D-01, 6.7D-02, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.823680D-01 + MO Center= 8.3D-02, -7.0D-01, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.756558 2 H s 53 -1.709866 4 H s - 9 0.964450 1 Li pz 7 -0.928114 1 Li px - 125 0.911379 7 Li py 67 -0.892643 5 Li py - 66 -0.740715 5 Li px 87 -0.723420 5 Li dyz - 126 0.715946 7 Li pz 142 0.718043 7 Li dxy + 33 1.548619 2 H s 53 -1.481565 4 H s + 9 1.141791 1 Li pz 7 -1.064572 1 Li px + 125 1.009992 7 Li py 67 -1.001622 5 Li py + 66 -0.858642 5 Li px 126 0.858275 7 Li pz + 87 -0.799960 5 Li dyz 142 0.790115 7 Li dxy - Vector 88 Occ=0.000000D+00 E= 3.872553D-01 - MO Center= -5.2D-01, -1.4D+00, -5.0D-01, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 3.881426D-01 + MO Center= -5.4D-01, -1.3D+00, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.306806 1 Li s 73 -3.887837 5 Li s - 131 -3.848551 7 Li s 94 -2.593540 6 Li s - 98 -2.128507 6 Li s 115 1.651967 6 Li dyy - 112 1.543312 6 Li dxx 117 1.543470 6 Li dzz - 16 1.360281 1 Li py 69 1.328799 5 Li s + 14 6.767937 1 Li s 73 -3.798443 5 Li s + 131 -3.758284 7 Li s 94 -2.509137 6 Li s + 98 -2.341439 6 Li s 115 1.565562 6 Li dyy + 117 1.459732 6 Li dzz 112 1.443213 6 Li dxx + 16 1.366521 1 Li py 69 1.266313 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.000526D-01 - MO Center= -3.3D-01, -8.0D-01, -3.1D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.013778D-01 + MO Center= -2.9D-01, -7.2D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.733256 1 Li px 9 -2.684423 1 Li pz - 131 2.525910 7 Li s 73 -2.374816 5 Li s - 146 1.986486 7 Li dzz 83 -1.950779 5 Li dxx - 126 -1.957324 7 Li pz 66 1.929287 5 Li px - 53 1.733963 4 H s 33 -1.698778 2 H s + 7 2.733315 1 Li px 9 -2.660950 1 Li pz + 131 2.524634 7 Li s 73 -2.273291 5 Li s + 146 1.992480 7 Li dzz 126 -1.969260 7 Li pz + 66 1.954131 5 Li px 83 -1.955273 5 Li dxx + 97 1.708925 6 Li pz 33 -1.652237 2 H s - Vector 90 Occ=0.000000D+00 E= 4.036997D-01 - MO Center= 2.8D-01, -8.7D-01, 2.8D-01, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.041265D-01 + MO Center= -1.6D-01, -9.3D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.644534 1 Li s 102 -3.365764 6 Li s - 10 -2.070975 1 Li s 73 -2.070166 5 Li s - 131 -2.021954 7 Li s 6 -1.327825 1 Li s - 96 1.324924 6 Li py 53 1.226945 4 H s - 33 1.193913 2 H s 26 -1.069208 1 Li dxz + 14 9.696541 1 Li s 73 -3.308497 5 Li s + 131 -3.128138 7 Li s 102 -3.045319 6 Li s + 10 -2.943400 1 Li s 26 -2.433738 1 Li dxz + 6 -2.333693 1 Li s 9 -1.323040 1 Li pz + 7 -1.156100 1 Li px 114 1.047663 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.082498D-01 - MO Center= 8.9D-02, -1.6D+00, 6.6D-02, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.096770D-01 + MO Center= 5.6D-01, -1.4D+00, 5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.666404 1 Li s 26 -3.545527 1 Li dxz - 73 -2.920181 5 Li s 131 -2.847093 7 Li s - 6 -2.599399 1 Li s 10 -2.419093 1 Li s - 95 -1.953466 6 Li px 114 1.919312 6 Li dxz - 97 -1.860510 6 Li pz 9 -1.824622 1 Li pz + 14 3.147342 1 Li s 26 -2.479614 1 Li dxz + 6 -1.994832 1 Li s 73 -1.830006 5 Li s + 131 -1.822256 7 Li s 95 -1.595662 6 Li px + 97 -1.554547 6 Li pz 114 1.464112 6 Li dxz + 10 -1.380499 1 Li s 96 -1.380125 6 Li py - Vector 92 Occ=0.000000D+00 E= 4.245190D-01 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 8.3D+00 + Vector 92 Occ=0.000000D+00 E= 4.250225D-01 + MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.499417 1 Li s 7 2.406439 1 Li px - 73 -2.414755 5 Li s 131 -2.416527 7 Li s - 9 2.400035 1 Li pz 26 2.222380 1 Li dxz - 95 2.089104 6 Li px 97 2.068184 6 Li pz - 114 -1.927983 6 Li dxz 8 -1.518234 1 Li py + 14 6.587098 1 Li s 7 2.486878 1 Li px + 9 2.445670 1 Li pz 73 -2.454678 5 Li s + 131 -2.441491 7 Li s 26 2.406206 1 Li dxz + 95 2.218942 6 Li px 97 2.168727 6 Li pz + 114 -2.061922 6 Li dxz 8 -1.596760 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.381657D-01 - MO Center= -6.1D-03, -7.1D-01, -2.6D-02, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.336396D-01 + MO Center= -1.4D-02, -6.2D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.801799 2 H s 52 -3.594133 4 H s - 9 -3.436865 1 Li pz 7 3.402614 1 Li px - 95 2.168371 6 Li px 97 -2.085323 6 Li pz - 127 -1.795762 7 Li s 69 1.784582 5 Li s - 65 1.692492 5 Li s 13 1.614170 1 Li pz + 32 3.664693 2 H s 52 -3.614521 4 H s + 9 -3.165548 1 Li pz 7 3.101121 1 Li px + 97 -2.022917 6 Li pz 95 2.004964 6 Li px + 69 1.655551 5 Li s 127 -1.658841 7 Li s + 13 1.589389 1 Li pz 65 1.585406 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.460381D-01 - MO Center= -2.6D-01, -9.6D-01, -2.9D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.451794D-01 + MO Center= -2.2D-01, -7.1D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.112566 1 Li s 52 -4.659750 4 H s - 32 -4.405146 2 H s 102 -2.464248 6 Li s - 117 2.292926 6 Li dzz 112 2.238262 6 Li dxx - 97 -2.135965 6 Li pz 95 -2.064400 6 Li px - 68 2.003820 5 Li pz 124 2.004673 7 Li px + 14 6.909497 1 Li s 52 -4.199073 4 H s + 32 -4.114164 2 H s 73 -2.398139 5 Li s + 131 -2.398019 7 Li s 112 2.289869 6 Li dxx + 117 2.296316 6 Li dzz 95 -2.047053 6 Li px + 97 -2.037237 6 Li pz 102 -1.994910 6 Li s - Vector 95 Occ=0.000000D+00 E= 4.656229D-01 - MO Center= -1.4D-01, 3.3D-01, -1.4D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.647922D-01 + MO Center= -1.2D-01, 3.4D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.221316 1 Li dxx 29 3.210798 1 Li dzz - 6 -2.561108 1 Li s 7 2.398734 1 Li px - 14 -2.405391 1 Li s 9 2.363589 1 Li pz - 98 2.186733 6 Li s 32 -2.137563 2 H s - 52 -2.132547 4 H s 27 1.911712 1 Li dyy + 24 3.007803 1 Li dxx 29 2.992424 1 Li dzz + 6 -2.567960 1 Li s 52 -2.554121 4 H s + 32 -2.504187 2 H s 7 2.338951 1 Li px + 9 2.296417 1 Li pz 14 -2.007593 1 Li s + 27 1.747844 1 Li dyy 98 1.714059 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.710880D-01 - MO Center= 2.2D-01, 2.0D+00, 2.3D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 4.685623D-01 + MO Center= 1.5D-01, 1.0D+00, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.249365 4 H s 32 3.224962 2 H s - 73 2.597458 5 Li s 131 -2.570509 7 Li s - 69 -1.727731 5 Li s 127 1.733097 7 Li s - 7 1.464100 1 Li px 9 -1.458751 1 Li pz - 53 1.232257 4 H s 33 -1.225270 2 H s + 32 3.721100 2 H s 52 -3.684271 4 H s + 73 2.702273 5 Li s 131 -2.695374 7 Li s + 53 1.924450 4 H s 33 -1.914326 2 H s + 69 -1.872928 5 Li s 127 1.876729 7 Li s + 9 -1.202473 1 Li pz 7 1.174192 1 Li px - Vector 97 Occ=0.000000D+00 E= 4.842476D-01 - MO Center= 1.0D-01, -5.1D-01, 1.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.875706D-01 + MO Center= 2.1D-01, 2.6D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.324924 2 H s 52 -3.225768 4 H s - 68 1.836603 5 Li pz 124 -1.841907 7 Li px - 33 -1.629755 2 H s 131 1.591151 7 Li s - 53 1.572556 4 H s 73 -1.524088 5 Li s - 141 -1.521154 7 Li dxx 88 1.512113 5 Li dzz + 131 2.144733 7 Li s 73 -2.097469 5 Li s + 32 2.024796 2 H s 52 -1.948110 4 H s + 68 1.753859 5 Li pz 124 -1.751516 7 Li px + 33 -1.462618 2 H s 53 1.403420 4 H s + 88 1.405329 5 Li dzz 141 -1.406373 7 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.078658D-01 - MO Center= 9.8D-02, 1.8D+00, 1.1D-01, r^2= 1.0D+01 + Vector 98 Occ=0.000000D+00 E= 5.070195D-01 + MO Center= 1.2D-01, 1.9D+00, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.934768 6 Li s 33 -2.316126 2 H s - 53 -2.320755 4 H s 14 -2.248480 1 Li s - 24 -1.956310 1 Li dxx 29 -1.952293 1 Li dzz - 95 -1.681416 6 Li px 97 -1.665644 6 Li pz - 7 -1.567170 1 Li px 9 -1.556863 1 Li pz + 14 3.812372 1 Li s 95 2.058214 6 Li px + 102 -2.063799 6 Li s 97 2.032077 6 Li pz + 10 -1.999122 1 Li s 42 1.916088 3 H s + 150 1.615540 8 H s 149 -1.585855 8 H s + 43 -1.539624 3 H s 24 1.527338 1 Li dxx + + Vector 99 Occ=0.000000D+00 E= 5.151749D-01 + MO Center= 1.7D-01, 9.6D-01, 1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.509511 6 Li s 14 -4.488155 1 Li s + 33 3.377363 2 H s 53 3.389075 4 H s + 98 -3.279883 6 Li s 149 2.324649 8 H s + 42 -2.161256 3 H s 43 2.128140 3 H s + 52 -2.083878 4 H s 32 -2.066782 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.557943D-01 + MO Center= 1.9D-02, 3.8D-01, -1.7D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.214677 6 Li s 14 5.836854 1 Li s + 98 -3.470426 6 Li s 53 2.960508 4 H s + 33 2.929119 2 H s 10 2.463481 1 Li s + 150 2.453569 8 H s 42 2.432471 3 H s + 149 -2.441389 8 H s 43 -2.354649 3 H s + + Vector 101 Occ=0.000000D+00 E= 5.698985D-01 + MO Center= -5.9D-01, -1.2D+00, -5.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.744163 1 Li pz 7 2.658628 1 Li px + 33 2.113845 2 H s 53 -2.041191 4 H s + 123 1.968250 7 Li s 65 -1.936463 5 Li s + 32 -1.729745 2 H s 52 1.691392 4 H s + 28 -1.517184 1 Li dyz 25 1.494025 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.873546D-01 + MO Center= 2.5D-02, -8.0D-01, 1.6D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.752751 6 Li s 102 3.434682 6 Li s + 6 2.653934 1 Li s 73 -2.598604 5 Li s + 131 -2.608835 7 Li s 29 -2.084083 1 Li dzz + 112 -2.086397 6 Li dxx 24 -2.066183 1 Li dxx + 117 -2.075500 6 Li dzz 14 2.036435 1 Li s + + Vector 103 Occ=0.000000D+00 E= 7.304439D-01 + MO Center= 3.4D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.306690 4 H s 32 3.177543 2 H s + 65 1.248076 5 Li s 123 -1.170240 7 Li s + 69 -1.024897 5 Li s 97 -1.016632 6 Li pz + 127 1.006915 7 Li s 95 0.907282 6 Li px + 33 -0.858080 2 H s 53 0.847629 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.377704D-01 + MO Center= 7.2D-02, -1.0D+00, 2.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.955947 6 Li s 32 -2.039505 2 H s + 52 -1.795345 4 H s 14 1.630894 1 Li s + 10 1.373557 1 Li s 123 1.326697 7 Li s + 98 -1.305681 6 Li s 65 1.193414 5 Li s + 95 -1.194456 6 Li px 97 -1.112308 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.760016D-01 + MO Center= -1.6D-01, -1.3D+00, -1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.595486 1 Li pz 7 2.575750 1 Li px + 32 2.298015 2 H s 52 -2.263252 4 H s + 24 1.450567 1 Li dxx 29 -1.444925 1 Li dzz + 25 1.073362 1 Li dxy 28 -1.075404 1 Li dyz + 65 -0.961879 5 Li s 123 0.930620 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.045822D-01 + MO Center= 2.1D-01, 1.5D+00, 2.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.779960 1 Li s 102 -1.232963 6 Li s + 6 -0.999803 1 Li s 32 0.910082 2 H s + 9 -0.842247 1 Li pz 52 0.842773 4 H s + 7 -0.796249 1 Li px 94 0.739161 6 Li s + 41 0.576141 3 H s 148 0.532178 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.074982D-01 + MO Center= 5.7D-02, -9.6D-01, 8.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.304992 7 Li s 65 1.273403 5 Li s + 32 1.245749 2 H s 52 -1.236502 4 H s + 127 -0.892971 7 Li s 69 0.878781 5 Li s + 131 0.876759 7 Li s 73 -0.846299 5 Li s + 7 0.711440 1 Li px 9 -0.710653 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.219101D-01 + MO Center= 1.2D-01, 4.3D-01, 2.2D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.169770 4 H s 32 2.071320 2 H s + 65 -1.538169 5 Li s 123 -1.439576 7 Li s + 98 1.251120 6 Li s 53 -1.110742 4 H s + 33 -1.085654 2 H s 6 -0.804827 1 Li s + 102 -0.740704 6 Li s 87 0.627732 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 8.296636D-01 + MO Center= 4.3D-01, 3.1D+00, 4.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.839981 3 H pz 47 0.832970 3 H px + 156 0.835260 8 H pz 154 -0.828716 8 H px + 52 -0.637656 4 H s 32 0.594827 2 H s + 131 -0.425220 7 Li s 73 0.414956 5 Li s + 7 0.410015 1 Li px 9 -0.404161 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.376013D-01 + MO Center= 4.0D-01, 2.7D+00, 4.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.705026 6 Li s 10 -1.442195 1 Li s + 155 1.126057 8 H py 48 -1.113588 3 H py + 102 -1.061617 6 Li s 94 0.866525 6 Li s + 14 0.862191 1 Li s 65 -0.638746 5 Li s + 123 -0.608559 7 Li s 95 -0.546035 6 Li px + + Vector 111 Occ=0.000000D+00 E= 8.735157D-01 + MO Center= 1.0D-01, -5.2D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.819800 6 Li s 33 1.395076 2 H s + 53 1.380520 4 H s 65 -1.064502 5 Li s + 123 -1.040431 7 Li s 32 -1.015759 2 H s + 115 -0.981467 6 Li dyy 52 -0.961082 4 H s + 98 -0.664039 6 Li s 127 -0.622406 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078698D+00 + MO Center= -6.8D-01, -1.4D-01, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.638458 7 Li dxy 81 -0.618889 5 Li dyz + 140 -0.617774 7 Li dzz 77 0.611725 5 Li dxx + 78 -0.427120 5 Li dxy 138 0.428830 7 Li dyy + 139 0.429055 7 Li dyz 32 -0.423247 2 H s + 52 0.421882 4 H s 137 -0.417866 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.087938D+00 + MO Center= -1.0D+00, -1.5D-01, -2.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.002163 1 Li s 137 0.885472 7 Li dxz + 14 -0.856625 1 Li s 10 -0.825583 1 Li s + 98 0.799761 6 Li s 139 0.788173 7 Li dyz + 79 0.631288 5 Li dxz 131 0.611190 7 Li s + 73 0.600976 5 Li s 78 0.503407 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.088782D+00 + MO Center= -2.7D-01, -1.3D-01, -1.0D+00, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.037354 5 Li dxy 79 1.027551 5 Li dxz + 139 -0.921342 7 Li dyz 137 -0.807047 7 Li dxz + 33 0.630529 2 H s 53 -0.632283 4 H s + 84 -0.538375 5 Li dxy 85 -0.502686 5 Li dxz + 145 0.473543 7 Li dyz 65 0.410447 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.091699D+00 + MO Center= -5.3D-01, -1.9D-01, -6.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.622924 1 Li s 78 -1.118759 5 Li dxy + 139 -1.053625 7 Li dyz 73 -1.016892 5 Li s + 131 -1.011183 7 Li s 6 -0.815258 1 Li s + 10 0.775839 1 Li s 98 -0.677923 6 Li s + 84 0.624072 5 Li dxy 145 0.591407 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.122433D+00 + MO Center= -5.5D-01, -2.4D-01, -5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.314954 2 H s 53 -1.285919 4 H s + 32 1.274354 2 H s 52 -1.258071 4 H s + 95 0.902409 6 Li px 97 -0.899731 6 Li pz + 138 0.667140 7 Li dyy 80 -0.658685 5 Li dyy + 117 0.613474 6 Li dzz 112 -0.607312 6 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.125875D+00 + MO Center= -5.1D-01, -3.4D-01, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.871705 1 Li s 98 -2.623918 6 Li s + 10 2.248809 1 Li s 65 -1.648237 5 Li s + 123 -1.591913 7 Li s 27 -1.454444 1 Li dyy + 53 1.383745 4 H s 33 1.351268 2 H s + 24 -0.988020 1 Li dxx 102 0.986436 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.134230D+00 + MO Center= -1.2D-01, -7.0D-01, -5.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.933936 7 Li s 65 2.868130 5 Li s + 73 -1.640006 5 Li s 131 1.616153 7 Li s + 127 -1.171477 7 Li s 69 1.141514 5 Li s + 33 0.994618 2 H s 146 0.934922 7 Li dzz + 53 -0.913660 4 H s 83 -0.917250 5 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.138173D+00 + MO Center= 6.0D-02, -8.6D-01, 2.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.403000 6 Li s 65 2.319312 5 Li s + 123 2.206033 7 Li s 6 -2.021005 1 Li s + 98 1.440760 6 Li s 115 -1.438461 6 Li dyy + 10 -1.280392 1 Li s 53 -1.044724 4 H s + 33 -1.024033 2 H s 111 -0.867619 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.143358D+00 + MO Center= 3.8D-02, -7.9D-01, 5.0D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.965289 1 Li s 6 2.621633 1 Li s + 33 -1.824324 2 H s 53 -1.832919 4 H s + 14 -1.260926 1 Li s 102 -1.148117 6 Li s + 131 1.142877 7 Li s 73 1.096725 5 Li s + 52 -0.996338 4 H s 32 -0.978386 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.147651D+00 + MO Center= -6.1D-01, -2.5D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.025444 1 Li pz 7 1.015908 1 Li px + 78 0.887211 5 Li dxy 139 -0.879804 7 Li dyz + 84 -0.825508 5 Li dxy 145 0.819366 7 Li dyz + 85 0.806537 5 Li dxz 73 0.794155 5 Li s + 143 -0.787029 7 Li dxz 79 -0.766040 5 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.160844D+00 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.041684 1 Li s 14 -1.674709 1 Li s + 10 0.994544 1 Li s 107 0.993745 6 Li dxy + 98 0.960191 6 Li s 110 0.958420 6 Li dyz + 108 0.871763 6 Li dxz 27 -0.814064 1 Li dyy + 113 -0.793997 6 Li dxy 116 -0.772863 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.168041D+00 + MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.361374 6 Li s 6 1.329082 1 Li s + 112 -1.090962 6 Li dxx 117 -1.078765 6 Li dzz + 108 1.020214 6 Li dxz 21 -0.817172 1 Li dyy + 65 -0.814107 5 Li s 123 -0.781977 7 Li s + 19 -0.769513 1 Li dxy 114 -0.771271 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.175453D+00 + MO Center= 1.1D+00, -1.4D+00, 1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.408897 6 Li dyz 107 1.370239 6 Li dxy + 33 1.071983 2 H s 53 -1.062180 4 H s + 32 1.011323 2 H s 52 -1.011302 4 H s + 73 -0.920888 5 Li s 131 0.917447 7 Li s + 123 0.885162 7 Li s 65 -0.875684 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.194497D+00 + MO Center= 2.7D-01, -1.2D+00, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.234130 6 Li s 6 -3.200280 1 Li s + 123 -2.411799 7 Li s 65 -2.394848 5 Li s + 98 1.953186 6 Li s 102 -1.730825 6 Li s + 115 -1.474427 6 Li dyy 26 -1.411683 1 Li dxz + 114 1.389510 6 Li dxz 108 -1.268620 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.200874D+00 + MO Center= -5.3D-01, -1.4D+00, -5.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.789670 6 Li s 10 -2.167171 1 Li s + 19 0.922184 1 Li dxy 22 0.900547 1 Li dyz + 32 -0.876725 2 H s 52 -0.872025 4 H s + 33 0.619789 2 H s 53 0.613732 4 H s + 107 -0.567560 6 Li dxy 25 -0.561509 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.233242D+00 + MO Center= -8.6D-01, -1.4D+00, -8.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.571466 5 Li s 123 -1.478557 7 Li s + 32 -1.244447 2 H s 52 1.239494 4 H s + 33 1.160179 2 H s 53 -1.145481 4 H s + 73 -1.068131 5 Li s 131 1.053364 7 Li s + 9 0.946434 1 Li pz 7 -0.915135 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.255000D+00 + MO Center= -7.5D-01, -1.2D+00, -7.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.864899 6 Li s 123 -2.129921 7 Li s + 6 -2.112124 1 Li s 65 -2.089623 5 Li s + 20 1.509355 1 Li dxz 26 -1.149699 1 Li dxz + 112 -1.119084 6 Li dxx 115 -1.120527 6 Li dyy + 117 -1.117144 6 Li dzz 88 1.023358 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.280186D+00 + MO Center= -8.8D-01, -1.2D+00, -8.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.320973 5 Li s 123 -3.324852 7 Li s + 28 1.518217 1 Li dyz 25 -1.498111 1 Li dxy + 9 1.397267 1 Li pz 7 -1.367584 1 Li px + 22 -1.229622 1 Li dyz 19 1.213020 1 Li dxy + 73 -1.168412 5 Li s 131 1.168276 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.318359D+00 + MO Center= 3.2D-01, 2.4D+00, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.856569 3 H s 148 -5.856000 8 H s + 47 2.565392 3 H px 49 2.562585 3 H pz + 154 2.565542 8 H px 156 2.562840 8 H pz + 65 -2.503446 5 Li s 123 -2.470174 7 Li s + 102 -1.638358 6 Li s 14 1.260478 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.348275D+00 + MO Center= 1.6D-01, -3.7D-01, 1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.470572 3 H s 148 -2.475089 8 H s + 14 1.600498 1 Li s 47 1.096034 3 H px + 49 1.094650 3 H pz 154 1.090921 8 H px + 156 1.090080 8 H pz 102 -0.990277 6 Li s + 98 -0.911241 6 Li s 81 0.804308 5 Li dyz + + Vector 132 Occ=0.000000D+00 E= 1.406992D+00 + MO Center= 2.2D-01, -1.0D+00, 2.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.921190 5 Li s 123 -5.889496 7 Li s + 83 -2.217117 5 Li dxx 146 2.211860 7 Li dzz + 86 -2.103708 5 Li dyy 144 2.092552 7 Li dyy + 88 -2.009694 5 Li dzz 141 1.997030 7 Li dxx + 82 -1.261925 5 Li dzz 135 1.260302 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450522D+00 + MO Center= -5.8D-01, -3.8D-01, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.922977 7 Li s 65 13.497481 5 Li s + 6 8.572499 1 Li s 94 6.185198 6 Li s + 141 -4.823779 7 Li dxx 88 -4.685950 5 Li dzz + 144 -4.653466 7 Li dyy 146 -4.668954 7 Li dzz + 83 -4.523932 5 Li dxx 86 -4.516778 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.456885D+00 + MO Center= -5.0D-01, -2.3D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.736375 5 Li s 123 -14.375333 7 Li s + 88 -4.951689 5 Li dzz 86 -4.815188 5 Li dyy + 141 4.824417 7 Li dxx 83 -4.791107 5 Li dxx + 144 4.690662 7 Li dyy 146 4.671413 7 Li dzz + 77 -2.607852 5 Li dxx 61 -2.537774 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.519720D+00 + MO Center= 5.7D-01, -1.2D+00, 5.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.753514 6 Li s 6 7.360210 1 Li s + 112 -6.887530 6 Li dxx 117 -6.876745 6 Li dzz + 65 -6.731392 5 Li s 123 -6.711913 7 Li s + 115 -6.424435 6 Li dyy 109 -3.530247 6 Li dyy + 90 -3.437925 6 Li s 106 -3.184520 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.565432D+00 + MO Center= -5.6D-01, -1.4D+00, -5.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.259212 1 Li s 94 -9.331500 6 Li s + 24 -7.295912 1 Li dxx 29 -7.293615 1 Li dzz + 27 -6.669653 1 Li dyy 65 -4.317596 5 Li s + 123 -4.322548 7 Li s 112 3.761251 6 Li dxx + 117 3.742586 6 Li dzz 21 -3.616968 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.239952D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.905542 1 Li s 73 -1.615341 5 Li s + 131 -1.618441 7 Li s 148 1.574804 8 H s + 41 1.322574 3 H s 147 -1.156623 8 H s + 149 -1.101034 8 H s 40 -1.084805 3 H s + 42 -1.077453 3 H s 102 -0.868561 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.354550D+00 + MO Center= 4.2D-01, 3.1D+00, 4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.029219 6 Li s 41 3.688016 3 H s + 148 -3.524439 8 H s 14 -2.553969 1 Li s + 42 -2.138989 3 H s 149 1.994112 8 H s + 43 1.677522 3 H s 150 -1.581998 8 H s + 40 -1.135862 3 H s 147 1.024978 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.360746D+00 + MO Center= 1.7D-01, -1.1D+00, 1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.903556 2 H s 52 2.911422 4 H s + 31 -1.955156 2 H s 51 -1.960767 4 H s + 33 -1.856996 2 H s 53 -1.859916 4 H s + 98 1.428759 6 Li s 14 -1.188341 1 Li s + 30 1.144113 2 H s 50 1.147384 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.383230D+00 + MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.141122 2 H s 52 -3.130813 4 H s + 31 -2.000677 2 H s 51 1.995402 4 H s + 33 -1.396253 2 H s 53 1.393100 4 H s + 30 1.168452 2 H s 50 -1.165483 4 H s + 97 -0.642621 6 Li pz 95 0.637460 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.215271D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.566186 8 H s 41 0.559635 3 H s + 14 0.556058 1 Li s 44 0.521302 3 H px + 46 0.520655 3 H pz 151 -0.521772 8 H px + 153 -0.521321 8 H pz 47 -0.392639 3 H px + 49 -0.392185 3 H pz 154 0.386558 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540913D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595491 8 H px 153 -0.595876 8 H pz + 44 0.589394 3 H px 46 -0.590005 3 H pz + 127 -0.471636 7 Li s 69 0.465770 5 Li s + 73 -0.387451 5 Li s 131 0.387442 7 Li s + 47 -0.291598 3 H px 49 0.292096 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560585D+00 + MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.843047 3 H py 152 0.834659 8 H py + 98 -0.744385 6 Li s 14 0.457404 1 Li s + 6 -0.453592 1 Li s 102 0.450050 6 Li s + 48 -0.425879 3 H py 73 -0.421102 5 Li s + 155 -0.420014 8 H py 33 0.415957 2 H s + + Vector 144 Occ=0.000000D+00 E= 3.725430D+00 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.006628 2 H s 52 -1.008469 4 H s + 35 -0.831508 2 H py 55 0.831862 4 H py + 38 0.557542 2 H py 58 -0.557979 4 H py + 97 -0.327448 6 Li pz 95 0.321750 6 Li px + 68 0.299658 5 Li pz 124 -0.298408 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744320D+00 + MO Center= 1.5D-01, -1.3D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.856584 2 H s 52 0.852400 4 H s + 35 -0.845136 2 H py 55 -0.840703 4 H py + 94 -0.614181 6 Li s 38 0.576051 2 H py + 58 0.573209 4 H py 65 -0.452331 5 Li s + 123 -0.451410 7 Li s 95 0.426170 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.806696D+00 + MO Center= 9.8D-02, -1.2D+00, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.477714 1 Li s 14 -1.022684 1 Li s + 36 -0.852312 2 H pz 54 -0.843705 4 H px + 32 -0.650127 2 H s 39 0.639512 2 H pz + 52 -0.639635 4 H s 57 0.633003 4 H px + 102 0.615336 6 Li s 65 0.608325 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.821148D+00 + MO Center= 2.0D-01, -6.5D-01, 1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.883033 4 H s 32 0.874363 2 H s + 54 -0.834164 4 H px 36 0.823489 2 H pz + 7 0.740554 1 Li px 9 -0.743718 1 Li pz + 57 0.636334 4 H px 39 -0.628045 2 H pz + 24 0.357451 1 Li dxx 29 -0.357570 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.824987D+00 + MO Center= 4.1D-01, 2.6D+00, 4.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.595582 3 H px 46 -0.595865 3 H pz + 151 -0.591144 8 H px 153 0.591465 8 H pz + 32 -0.444729 2 H s 52 0.446013 4 H s + 47 -0.433649 3 H px 49 0.433899 3 H pz + 154 0.430459 8 H px 156 -0.430659 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.832612D+00 + MO Center= 4.5D-01, 3.2D+00, 4.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901216 3 H py 152 -0.902431 8 H py + 48 -0.664372 3 H py 155 0.664265 8 H py + 98 0.660886 6 Li s 10 -0.460841 1 Li s + 14 0.347019 1 Li s 6 -0.314087 1 Li s + 102 -0.290686 6 Li s 7 -0.184861 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.953717D+00 + MO Center= 3.3D-01, -1.3D+00, 3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.962881 6 Li s 56 0.874995 4 H pz + 59 -0.765810 4 H pz 65 -0.768358 5 Li s + 34 0.760126 2 H px 37 -0.663815 2 H px + 123 -0.644090 7 Li s 14 0.584562 1 Li s + 115 -0.529927 6 Li dyy 98 -0.474715 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.959360D+00 + MO Center= -1.0D-02, -1.3D+00, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.063855 7 Li s 65 -0.961043 5 Li s + 34 -0.924960 2 H px 37 0.821201 2 H px + 56 0.816576 4 H pz 59 -0.725380 4 H pz + 73 0.345939 5 Li s 131 -0.334691 7 Li s + 35 0.318080 2 H py 95 0.309466 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.287193D+00 + MO Center= -3.1D-01, -6.4D-01, -3.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.737058 5 Li s 123 2.727105 7 Li s + 94 2.394916 6 Li s 6 -1.840009 1 Li s + 60 -0.915530 5 Li s 118 -0.912049 7 Li s + 89 -0.751379 6 Li s 61 0.707023 5 Li s + 119 0.704223 7 Li s 83 -0.690650 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.316527D+00 + MO Center= -6.2D-01, -1.7D-01, -6.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.316892 5 Li s 123 -3.318480 7 Li s + 60 -1.140814 5 Li s 118 1.140357 7 Li s + 73 1.076365 5 Li s 131 -1.074503 7 Li s + 61 0.890734 5 Li s 119 -0.889941 7 Li s + 141 0.877391 7 Li dxx 86 -0.871847 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.363438D+00 + MO Center= -4.6D-01, -1.0D+00, -4.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.012439 1 Li s 65 1.690953 5 Li s + 123 1.697346 7 Li s 94 -1.552733 6 Li s + 14 1.317656 1 Li s 1 -1.086562 1 Li s + 102 -0.944197 6 Li s 2 0.874930 1 Li s + 27 -0.773510 1 Li dyy 10 -0.749526 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.395173D+00 + MO Center= 2.3D-01, -1.5D+00, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.212892 6 Li s 6 2.942811 1 Li s + 89 -1.215352 6 Li s 1 -1.001423 1 Li s + 90 0.995971 6 Li s 115 -0.851050 6 Li dyy + 112 -0.845350 6 Li dxx 117 -0.845187 6 Li dzz + 14 0.827614 1 Li s 106 -0.800214 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.020506D+00 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640094 3 H s 148 -1.645295 8 H s + 102 -1.264982 6 Li s 47 0.947132 3 H px + 49 0.946109 3 H pz 154 0.946188 8 H px + 156 0.945203 8 H pz 14 0.932083 1 Li s + 44 -0.826640 3 H px 46 -0.825746 3 H pz alpha - beta orbital overlaps @@ -127326,24255 +192708,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.745 0.907 0.777 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.738 0.907 0.771 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.888 0.773 0.861 0.936 0.975 0.919 0.702 0.840 0.614 0.599 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.879 0.748 0.856 0.894 0.934 0.897 0.678 0.834 0.599 0.615 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.626 0.706 0.857 0.807 0.668 0.781 0.789 0.949 0.753 0.713 + beta 21 25 22 23 26 24 27 28 29 30 + overlap 0.636 0.722 0.881 0.834 0.697 0.789 0.802 0.951 0.696 0.692 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 39 38 39 - overlap 0.915 0.879 0.876 0.925 0.777 0.886 0.866 0.630 0.976 0.700 + beta 31 32 33 34 35 36 37 39 38 40 + overlap 0.919 0.870 0.860 0.935 0.761 0.927 0.837 0.624 0.974 0.721 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 42 46 45 44 47 48 51 48 - overlap 0.958 0.813 0.684 0.694 0.727 0.793 0.824 0.616 0.864 0.615 + beta 41 43 42 46 45 47 44 48 51 48 + overlap 0.947 0.809 0.771 0.782 0.673 0.765 0.733 0.607 0.970 0.693 alpha 51 52 53 54 55 56 57 58 59 60 beta 53 50 52 54 55 56 57 59 58 60 - overlap 0.859 0.933 0.942 0.925 0.892 0.960 0.870 0.972 0.935 0.943 + overlap 0.828 0.942 0.897 0.908 0.881 0.956 0.831 0.942 0.871 0.942 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.970 0.939 0.973 0.953 0.961 0.990 0.965 0.864 0.867 0.981 + overlap 0.981 0.939 0.984 0.949 0.947 0.990 0.951 0.814 0.825 0.981 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 73 72 74 76 75 78 77 79 80 - overlap 0.991 0.967 0.988 0.976 0.913 0.935 0.945 0.971 0.791 0.936 + overlap 0.985 0.976 0.987 0.985 0.857 0.882 0.933 0.966 0.702 0.779 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 85 87 88 87 86 90 89 - overlap 0.968 0.822 0.711 0.926 0.670 0.892 0.570 0.863 0.925 0.839 + overlap 0.968 0.813 0.855 0.955 0.651 0.851 0.600 0.876 0.751 0.857 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 100 - overlap 0.812 0.836 0.980 0.851 0.964 0.987 0.989 0.986 0.990 0.996 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.996 0.996 0.999 0.999 0.997 0.959 0.965 0.981 1.000 0.987 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 114 115 112 115 117 120 118 119 118 - overlap 0.993 0.717 0.748 0.901 0.556 0.668 0.818 0.666 0.823 0.647 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 124 116 122 125 126 127 128 129 130 - overlap 0.519 0.901 0.689 0.605 0.814 0.900 0.998 0.990 0.997 0.990 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.987 0.990 0.964 0.989 0.944 0.976 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 147 149 151 - overlap 1.000 1.000 1.000 1.000 0.999 0.986 0.886 0.845 0.942 0.999 - - - alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.977 0.977 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.43126630 y = -1.18544935 z = -0.43046455 - - moments of inertia (a.u.) - ------------------ - 466.188903627022 -1.281593271564 141.373937390140 - -1.281593271564 591.049070881932 -0.626543018073 - 141.373937390140 -0.626543018073 461.852560735191 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.368521 3.936269 1.008772 -4.576520 - 1 0 1 0 -1.193103 5.662450 4.917816 -11.773369 - 1 0 0 1 0.343297 3.880466 1.025495 -4.562664 - - 2 2 0 0 1.378361 -76.424615 -56.464251 134.267227 - 2 1 1 0 -0.627015 -8.126115 -5.932787 13.431887 - 2 1 0 1 -12.902058 22.758227 25.854517 -61.514803 - 2 0 2 0 -11.079475 -81.635832 -74.821363 145.377719 - 2 0 1 1 -0.705747 -8.086210 -5.982791 13.363255 - 2 0 0 2 1.847063 -77.115121 -57.397880 136.360064 - - Line search: - step= 1.00 grad=-5.4D-04 hess= 1.4D-04 energy= -29.706386 mode=downhill - new step= 1.90 predicted energy= -29.706501 - - -------- - Step 29 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.00341871 -1.61748739 -0.99594324 - 2 h 1.0000 -0.95831776 -1.31240283 1.24554881 - 3 h 1.0000 0.20692495 3.45977526 0.22146465 - 4 h 1.0000 1.23654593 -1.30060078 -0.99532942 - 5 li 3.0000 1.32277927 -0.25748908 -2.76146012 - 6 li 3.0000 1.15527148 -1.42046520 1.13087437 - 7 li 3.0000 -2.74090420 -0.27193785 1.36273581 - 8 h 1.0000 0.80586554 3.43079997 0.82106861 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4901620051 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -4.7390507167 -12.1406710828 -4.7217201510 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2016.4 - Time prior to 1st pass: 2016.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7064417606 -4.62D+01 1.80D-04 5.74D-05 2020.3 - 9.94D-05 5.35D-05 - d= 0,ls=0.0,diis 2 -29.7064960042 -5.42D-05 1.61D-04 6.83D-06 2024.2 - 4.73D-05 6.68D-06 - d= 0,ls=0.0,diis 3 -29.7065023537 -6.35D-06 3.32D-05 4.12D-07 2028.1 - 9.79D-06 3.00D-07 - d= 0,ls=0.0,diis 4 -29.7065027787 -4.25D-07 2.60D-05 8.90D-08 2031.9 - 4.24D-06 5.00D-08 - d= 0,ls=0.0,diis 5 -29.7065026868 9.19D-08 1.85D-05 1.16D-07 2035.9 - 2.40D-06 4.73D-08 - d= 0,ls=0.0,diis 6 -29.7065029661 -2.79D-07 6.15D-06 1.54D-08 2039.8 - 9.87D-07 7.09D-09 - - - Total DFT energy = -29.706502966064 - One electron energy = -71.760963884357 - Coulomb energy = 31.396737124323 - Exchange-Corr. energy = -5.832438211114 - Nuclear repulsion energy = 16.490162005083 - - Numeric. integr. density = 15.000008980910 - - Total iterative time = 23.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782107D+00 - MO Center= -2.7D+00, -2.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587342 7 Li s 119 0.435992 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781843D+00 - MO Center= 1.3D+00, -2.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587323 5 Li s 61 0.436018 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772075D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587342 6 Li s 90 0.435466 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750306D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588058 1 Li s 2 0.431679 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.568532D-01 - MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247461 3 H s 148 0.246924 8 H s - 149 0.195642 8 H s 42 0.192265 3 H s - 40 0.181229 3 H s 147 0.181649 8 H s - 14 -0.175338 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.903870D-01 - MO Center= 6.1D-02, -1.2D+00, 3.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.256471 4 H s 32 0.254606 2 H s - 94 0.235237 6 Li s 6 0.196814 1 Li s - 51 0.167598 4 H s 31 0.166594 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.602526D-01 - MO Center= 5.6D-02, -1.3D+00, 5.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.309732 2 H s 52 -0.308688 4 H s - 31 0.188197 2 H s 51 -0.187402 4 H s - 123 0.163704 7 Li s 65 -0.162733 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676076D-01 - MO Center= -1.5D+00, -4.9D-01, -1.5D+00, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.354222 1 Li s 14 0.345118 1 Li s - 102 -0.339974 6 Li s 123 0.231953 7 Li s - 65 0.227951 5 Li s 6 0.207422 1 Li s - 98 -0.195898 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.438675D-01 - MO Center= -1.4D+00, -3.0D-02, -1.3D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.512693 5 Li s 131 -0.511742 7 Li s - 65 0.324280 5 Li s 123 -0.325774 7 Li s - 69 0.321846 5 Li s 127 -0.320799 7 Li s - 124 0.155072 7 Li px 68 -0.152660 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.300476D-01 - MO Center= 6.8D-01, -3.1D-01, 6.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.714578 6 Li s 69 0.301759 5 Li s - 127 0.296508 7 Li s 94 0.261481 6 Li s - 6 -0.234690 1 Li s 131 -0.200913 7 Li s - 73 -0.196180 5 Li s 98 0.173107 6 Li s - 99 0.167250 6 Li px 101 0.163654 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.214438D-01 - MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.194743 1 Li s 73 -1.064922 5 Li s - 131 -1.065289 7 Li s 98 0.435525 6 Li s - 16 0.268800 1 Li py 10 0.230555 1 Li s - 33 -0.204240 2 H s 53 -0.201356 4 H s - 76 -0.186477 5 Li pz 102 0.184983 6 Li s - - Vector 12 Occ=0.000000D+00 E=-1.143553D-01 - MO Center= 4.0D-01, -7.1D-01, 3.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.550367 6 Li s 14 -0.804241 1 Li s - 73 -0.391839 5 Li s 131 -0.385445 7 Li s - 99 0.278042 6 Li px 101 0.274592 6 Li pz - 94 0.246671 6 Li s 10 0.237935 1 Li s - 103 -0.205212 6 Li px 105 -0.201830 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.116457D-01 - MO Center= 2.4D-01, -1.9D-01, 2.6D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.919037 5 Li s 131 -1.911807 7 Li s - 17 0.588988 1 Li pz 15 -0.583088 1 Li px - 53 -0.444219 4 H s 33 0.439654 2 H s - 70 0.341503 5 Li px 130 -0.340478 7 Li pz - 76 0.295395 5 Li pz 132 -0.291316 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.365647D-02 - MO Center= -6.0D-01, -1.4D+00, -5.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.440090 7 Li py 71 0.437425 5 Li py - 53 0.234054 4 H s 33 -0.230593 2 H s - 133 -0.214181 7 Li py 75 0.210287 5 Li py - 99 -0.207684 6 Li px 101 0.208527 6 Li pz - 15 -0.160996 1 Li px - - Vector 15 Occ=0.000000D+00 E=-9.272799D-02 - MO Center= 6.7D-01, -5.1D-01, 6.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.492315 6 Li s 14 2.319146 1 Li s - 150 -0.658087 8 H s 43 0.645947 3 H s - 100 -0.580183 6 Li py 104 -0.510588 6 Li py - 15 0.412854 1 Li px 17 0.413491 1 Li pz - 103 0.395687 6 Li px 105 0.387856 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.246641D-02 - MO Center= -1.2D-01, 4.8D-01, -1.2D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.563821 6 Li s 10 -0.500288 1 Li s - 131 -0.469998 7 Li s 73 -0.467285 5 Li s - 150 -0.418674 8 H s 127 0.398794 7 Li s - 16 0.396474 1 Li py 69 0.395890 5 Li s - 14 -0.390562 1 Li s 12 0.369622 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.888522D-02 - MO Center= -3.7D-01, -5.2D-01, -3.3D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.018172 1 Li s 33 -0.925812 2 H s - 53 -0.906248 4 H s 69 0.780779 5 Li s - 127 0.778287 7 Li s 73 -0.655788 5 Li s - 131 -0.624660 7 Li s 128 0.593059 7 Li px - 72 0.581312 5 Li pz 16 0.529468 1 Li py - - Vector 18 Occ=0.000000D+00 E=-7.502651D-02 - MO Center= 7.3D-01, -9.1D-01, 6.8D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.430887 4 H s 33 1.410831 2 H s - 101 -0.763258 6 Li pz 99 0.748520 6 Li px - 105 -0.633832 6 Li pz 103 0.618297 6 Li px - 72 0.551121 5 Li pz 128 -0.528938 7 Li px - 69 0.491014 5 Li s 127 -0.460735 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.191884D-02 - MO Center= -8.8D-01, -1.6D+00, -8.7D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.050017 1 Li s 102 -6.112761 6 Li s - 73 -2.295727 5 Li s 131 -2.285503 7 Li s - 103 0.891716 6 Li px 105 0.885636 6 Li pz - 98 0.854011 6 Li s 16 0.797807 1 Li py - 15 0.760909 1 Li px 17 0.741969 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.040314D-02 - MO Center= -1.3D+00, 3.1D-01, -1.3D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.688827 1 Li s 73 -4.607502 5 Li s - 131 -4.607725 7 Li s 102 3.510184 6 Li s - 104 0.912383 6 Li py 43 -0.894927 3 H s - 76 -0.871243 5 Li pz 132 -0.861426 7 Li px - 98 0.839300 6 Li s 150 0.799986 8 H s - - Vector 21 Occ=0.000000D+00 E=-6.647498D-02 - MO Center= 3.6D-01, -1.8D+00, 3.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.922747 6 Li s 14 -1.112085 1 Li s - 150 0.727114 8 H s 98 -0.706789 6 Li s - 104 0.695525 6 Li py 11 0.602874 1 Li px - 13 0.598358 1 Li pz 43 -0.600665 3 H s - 76 -0.529621 5 Li pz 132 -0.532045 7 Li px - - Vector 22 Occ=0.000000D+00 E=-6.541995D-02 - MO Center= -2.3D+00, 1.3D+00, -2.3D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.197672 5 Li s 131 -2.160413 7 Li s - 69 -1.415881 5 Li s 127 1.419517 7 Li s - 74 -0.742978 5 Li px 134 0.745307 7 Li pz - 75 0.315309 5 Li py 133 -0.314202 7 Li py - 53 0.306721 4 H s 33 -0.295259 2 H s - - Vector 23 Occ=0.000000D+00 E=-6.326686D-02 - MO Center= 1.8D-01, 6.7D-01, 2.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.338785 6 Li pz 103 -1.308061 6 Li px - 17 -1.207184 1 Li pz 15 1.194941 1 Li px - 132 -1.078105 7 Li px 76 1.068270 5 Li pz - 131 -0.910780 7 Li s 73 0.903235 5 Li s - 74 0.860091 5 Li px 134 -0.852067 7 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.001488D-02 - MO Center= -8.8D-01, 1.0D+00, -9.1D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.784136 1 Li s 73 -7.678868 5 Li s - 131 -7.645244 7 Li s 10 3.937430 1 Li s - 76 -1.989444 5 Li pz 132 -1.956250 7 Li px - 134 1.716575 7 Li pz 74 1.695225 5 Li px - 102 1.593206 6 Li s 16 1.491973 1 Li py - - Vector 25 Occ=0.000000D+00 E=-5.782556D-02 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.946358 1 Li s 73 -7.405151 5 Li s - 131 -7.405873 7 Li s 102 3.733579 6 Li s - 16 1.837030 1 Li py 134 1.485891 7 Li pz - 74 1.458276 5 Li px 15 -1.237213 1 Li px - 17 -1.180610 1 Li pz 98 -1.136763 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.534212D-02 - MO Center= -2.4D-01, -4.7D-01, -2.3D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.367528 6 Li s 14 -10.948562 1 Li s - 131 -5.626965 7 Li s 73 -5.569203 5 Li s - 103 -4.019946 6 Li px 105 -3.980186 6 Li pz - 15 -3.442655 1 Li px 17 -3.323046 1 Li pz - 10 -2.948966 1 Li s 98 2.511034 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.351738D-02 - MO Center= -1.1D+00, -3.1D+00, -1.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.221358 5 Li s 17 -5.118577 1 Li pz - 15 4.978811 1 Li px 131 5.002744 7 Li s - 103 -1.702477 6 Li px 105 1.651730 6 Li pz - 74 0.826811 5 Li px 132 -0.810022 7 Li px - 134 -0.778254 7 Li pz 76 0.760995 5 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.924410D-02 - MO Center= -1.6D-01, -1.4D+00, -1.1D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.195259 1 Li pz 15 2.169901 1 Li px - 133 -1.385274 7 Li py 75 1.340424 5 Li py - 73 -1.141860 5 Li s 131 1.122467 7 Li s - 76 0.990144 5 Li pz 132 -0.962759 7 Li px - 134 0.680253 7 Li pz 74 -0.660196 5 Li px - - Vector 29 Occ=0.000000D+00 E=-4.786834D-02 - MO Center= 2.1D-02, -1.2D+00, -8.4D-03, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.795810 6 Li s 73 -4.516538 5 Li s - 131 -4.342452 7 Li s 132 -1.689344 7 Li px - 76 -1.658552 5 Li pz 98 1.255933 6 Li s - 103 -1.174334 6 Li px 105 -1.149272 6 Li pz - 75 1.110747 5 Li py 133 1.046648 7 Li py - - Vector 30 Occ=0.000000D+00 E=-4.526322D-02 - MO Center= -9.5D-01, -2.3D+00, -9.5D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.908790 1 Li s 73 -8.645002 5 Li s - 131 -8.672131 7 Li s 102 -7.762939 6 Li s - 16 5.074057 1 Li py 15 3.427876 1 Li px - 17 3.443234 1 Li pz 76 -1.792950 5 Li pz - 132 -1.762730 7 Li px 10 1.553248 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.790108D-02 - MO Center= -4.4D-01, -1.4D+00, -4.1D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.352505 5 Li s 131 -36.002372 7 Li s - 17 13.749279 1 Li pz 15 -13.571001 1 Li px - 134 5.638923 7 Li pz 74 -5.603783 5 Li px - 75 -4.942639 5 Li py 133 4.872525 7 Li py - 76 3.754623 5 Li pz 132 -3.615474 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.629968D-02 - MO Center= 4.0D-01, -1.8D+00, 4.1D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.389411 6 Li s 131 -11.461894 7 Li s - 73 -10.320747 5 Li s 14 7.351652 1 Li s - 132 -3.589434 7 Li px 76 -3.454712 5 Li pz - 104 3.006990 6 Li py 103 -2.046390 6 Li px - 105 -1.986956 6 Li pz 10 1.822433 1 Li s - - Vector 33 Occ=0.000000D+00 E=-3.320786D-02 - MO Center= -1.0D+00, -8.8D-01, -9.1D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 61.308800 1 Li s 131 -26.267682 7 Li s - 73 -25.957003 5 Li s 102 -7.686144 6 Li s - 16 7.568333 1 Li py 134 5.787394 7 Li pz - 74 5.610566 5 Li px 76 -3.176292 5 Li pz - 132 -3.122217 7 Li px 75 2.591277 5 Li py - - Vector 34 Occ=0.000000D+00 E=-3.261233D-02 - MO Center= 1.7D+00, -1.6D+00, 1.6D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.053568 6 Li px 105 -4.064607 6 Li pz - 74 -2.484709 5 Li px 134 2.320300 7 Li pz - 131 2.189470 7 Li s 73 -1.478877 5 Li s - 17 1.454110 1 Li pz 15 -1.407229 1 Li px - 101 1.213354 6 Li pz 132 1.212952 7 Li px - - Vector 35 Occ=0.000000D+00 E=-2.759602D-02 - MO Center= -4.9D-01, -1.1D+00, -3.5D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 53.900249 1 Li s 102 -40.009016 6 Li s - 73 -13.871774 5 Li s 15 10.130849 1 Li px - 103 7.881139 6 Li px 17 6.398294 1 Li pz - 105 6.423832 6 Li pz 76 -2.542986 5 Li pz - 16 2.070648 1 Li py 74 1.657173 5 Li px - - Vector 36 Occ=0.000000D+00 E=-2.740507D-02 - MO Center= -1.3D+00, 6.6D-01, -1.5D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -31.102633 7 Li s 73 28.351685 5 Li s - 14 12.551374 1 Li s 102 -9.689494 6 Li s - 17 9.374472 1 Li pz 132 -6.440576 7 Li px - 76 6.063694 5 Li pz 15 -5.346964 1 Li px - 105 4.669834 6 Li pz 133 3.724792 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.395535D-02 - MO Center= 5.1D-01, -3.6D-02, 4.2D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.812029 1 Li s 10 10.456028 1 Li s - 131 -7.570171 7 Li s 73 -7.250111 5 Li s - 98 -4.673715 6 Li s 69 -4.561494 5 Li s - 127 -4.500277 7 Li s 16 2.633970 1 Li py - 12 2.566916 1 Li py 130 2.007812 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.240304D-02 - MO Center= 1.7D-01, -7.8D-01, 1.4D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.239153 6 Li s 73 -13.530699 5 Li s - 131 -13.229635 7 Li s 10 -5.770989 1 Li s - 103 -5.714209 6 Li px 105 -5.591902 6 Li pz - 76 -3.366384 5 Li pz 132 -3.325533 7 Li px - 33 2.972889 2 H s 53 2.982890 4 H s - - Vector 39 Occ=0.000000D+00 E=-1.833845D-02 - MO Center= 4.7D-01, -1.1D-01, 4.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -23.812608 6 Li s 14 22.407117 1 Li s - 98 -7.312372 6 Li s 17 4.482851 1 Li pz - 73 3.913740 5 Li s 99 3.216025 6 Li px - 105 3.084809 6 Li pz 103 3.067502 6 Li px - 101 3.014798 6 Li pz 43 -2.883568 3 H s - - Vector 40 Occ=0.000000D+00 E=-1.827735D-02 - MO Center= -3.5D-01, 1.3D+00, -3.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.513981 7 Li s 73 18.263421 5 Li s - 15 -8.591796 1 Li px 17 7.712487 1 Li pz - 69 -5.852560 5 Li s 127 5.570338 7 Li s - 13 -4.061616 1 Li pz 102 3.806650 6 Li s - 11 3.631139 1 Li px 14 -3.611007 1 Li s - - Vector 41 Occ=0.000000D+00 E=-1.637051D-02 - MO Center= 4.5D-01, 7.5D-01, 4.5D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.374259 1 Li s 102 -13.636635 6 Li s - 73 -13.261933 5 Li s 131 -13.204070 7 Li s - 16 5.460080 1 Li py 134 3.268782 7 Li pz - 74 3.250813 5 Li px 103 2.397278 6 Li px - 105 2.363335 6 Li pz 15 2.184070 1 Li px - - Vector 42 Occ=0.000000D+00 E= 1.671913D-03 - MO Center= -3.8D-01, -1.9D+00, -3.9D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.536971 7 Li s 73 17.405448 5 Li s - 17 8.835220 1 Li pz 15 -8.625014 1 Li px - 133 2.881662 7 Li py 75 -2.861500 5 Li py - 134 2.143679 7 Li pz 74 -2.097727 5 Li px - 53 1.926265 4 H s 33 -1.915402 2 H s - - Vector 43 Occ=0.000000D+00 E= 3.947403D-03 - MO Center= -3.2D-01, -4.3D-01, -3.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.027385 1 Li s 102 -5.485861 6 Li s - 69 3.890549 5 Li s 127 3.901654 7 Li s - 10 -3.782331 1 Li s 33 -1.800338 2 H s - 53 -1.790906 4 H s 128 1.765108 7 Li px - 72 1.724537 5 Li pz 15 1.409488 1 Li px - - Vector 44 Occ=0.000000D+00 E= 7.652879D-03 - MO Center= 2.7D-01, -1.6D+00, 2.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.985719 1 Li s 73 -18.113199 5 Li s - 131 -17.907720 7 Li s 102 9.735928 6 Li s - 98 -7.476858 6 Li s 10 5.935265 1 Li s - 16 4.124145 1 Li py 76 -3.628975 5 Li pz - 132 -3.583276 7 Li px 69 -3.343434 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.248642D-02 - MO Center= -9.7D-01, -1.5D+00, -9.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -1.369098 5 Li s 11 1.347137 1 Li px - 13 -1.228030 1 Li pz 72 -1.137427 5 Li pz - 127 1.126554 7 Li s 15 -1.069872 1 Li px - 105 -1.071999 6 Li pz 128 1.060684 7 Li px - 17 0.887149 1 Li pz 103 0.819729 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.378020D-02 - MO Center= 1.7D-01, 8.0D-01, 1.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.974796 1 Li s 102 -7.990332 6 Li s - 10 -7.867527 1 Li s 73 -7.640955 5 Li s - 131 -7.155787 7 Li s 98 3.748835 6 Li s - 69 3.067828 5 Li s 127 3.028771 7 Li s - 15 2.564657 1 Li px 17 2.461216 1 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.701690D-02 - MO Center= -2.9D-01, -1.6D+00, -2.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.186591 7 Li s 73 12.000998 5 Li s - 53 6.633415 4 H s 33 -6.594329 2 H s - 17 2.502001 1 Li pz 69 -2.480093 5 Li s - 127 2.490427 7 Li s 15 -2.409771 1 Li px - 132 -2.275467 7 Li px 76 2.236966 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.079431D-02 - MO Center= -1.1D+00, -6.8D-01, -1.1D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.781883 1 Li s 131 -7.536199 7 Li s - 73 -7.421424 5 Li s 16 3.229953 1 Li py - 98 -3.018634 6 Li s 10 -2.946397 1 Li s - 17 2.880331 1 Li pz 15 2.864540 1 Li px - 76 -1.986608 5 Li pz 132 -1.994625 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.707114D-02 - MO Center= 2.4D-02, -8.3D-01, 9.2D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.942457 5 Li s 131 -4.918696 7 Li s - 103 -2.309768 6 Li px 105 2.239716 6 Li pz - 99 1.961977 6 Li px 101 -1.951223 6 Li pz - 127 1.893775 7 Li s 69 -1.771431 5 Li s - 132 -1.475149 7 Li px 76 1.446621 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.774714D-02 - MO Center= 1.0D-01, -8.7D-01, 8.1D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.913434 6 Li s 14 -20.715689 1 Li s - 98 -10.605867 6 Li s 103 -3.841756 6 Li px - 105 -3.829941 6 Li pz 69 3.634225 5 Li s - 127 3.554609 7 Li s 15 -3.300422 1 Li px - 17 -3.239995 1 Li pz 10 3.146768 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.419561D-02 - MO Center= -3.7D-01, -6.9D-01, -3.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.215681 6 Li s 131 -3.875596 7 Li s - 10 -3.427003 1 Li s 73 -3.218822 5 Li s - 33 2.731657 2 H s 53 2.722633 4 H s - 98 2.726159 6 Li s 100 2.000606 6 Li py - 43 1.856700 3 H s 72 -1.676484 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.791432D-02 - MO Center= -7.0D-01, -2.7D-01, -7.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.191875 5 Li s 131 -27.896994 7 Li s - 17 8.931572 1 Li pz 15 -8.820244 1 Li px - 69 -4.293983 5 Li s 127 4.310252 7 Li s - 74 -3.840658 5 Li px 76 3.834740 5 Li pz - 134 3.847839 7 Li pz 132 -3.768367 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.099254D-02 - MO Center= -4.2D-01, -2.0D+00, -4.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.314842 1 Li s 102 -14.104205 6 Li s - 131 -13.878959 7 Li s 73 -13.482974 5 Li s - 33 4.476241 2 H s 53 4.448142 4 H s - 10 -4.083687 1 Li s 16 3.668273 1 Li py - 98 -3.325955 6 Li s 17 3.216933 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.087378D-02 - MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.903379 1 Li s 73 -11.769684 5 Li s - 131 -11.758866 7 Li s 10 -11.392134 1 Li s - 69 5.040038 5 Li s 127 5.018036 7 Li s - 53 -4.218911 4 H s 33 -4.181906 2 H s - 102 -3.498259 6 Li s 16 3.175596 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.424585D-02 - MO Center= -7.7D-01, -7.1D-01, -7.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.190603 6 Li s 10 -5.318705 1 Li s - 14 -5.014807 1 Li s 98 -4.436526 6 Li s - 127 3.429623 7 Li s 12 -3.249472 1 Li py - 69 3.015077 5 Li s 53 2.880390 4 H s - 33 2.527023 2 H s 15 -1.942168 1 Li px - - Vector 56 Occ=0.000000D+00 E= 5.771264D-02 - MO Center= 9.1D-02, -4.3D-01, 8.7D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.877918 5 Li s 131 -11.785705 7 Li s - 33 -4.695584 2 H s 69 -4.519129 5 Li s - 53 4.340669 4 H s 127 4.245232 7 Li s - 17 3.031245 1 Li pz 15 -2.849557 1 Li px - 76 2.486124 5 Li pz 132 -2.455144 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.455060D-02 - MO Center= -5.8D-01, -1.2D+00, -6.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.025893 1 Li s 102 -9.303741 6 Li s - 33 -6.897974 2 H s 53 -6.918677 4 H s - 10 4.956224 1 Li s 11 2.655328 1 Li px - 13 2.482819 1 Li pz 127 2.095506 7 Li s - 69 1.989164 5 Li s 103 1.707268 6 Li px - - Vector 58 Occ=0.000000D+00 E= 7.528110D-02 - MO Center= 3.2D-01, 2.9D+00, 3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.593027 6 Li s 14 -10.322410 1 Li s - 150 -5.287378 8 H s 43 5.219296 3 H s - 73 -4.223412 5 Li s 131 -4.052423 7 Li s - 33 -3.243352 2 H s 53 -3.227882 4 H s - 98 2.887365 6 Li s 103 -2.878296 6 Li px - - Vector 59 Occ=0.000000D+00 E= 7.783863D-02 - MO Center= -8.6D-01, -1.1D+00, -8.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.895176 5 Li s 131 -5.734823 7 Li s - 69 -5.146112 5 Li s 127 5.095498 7 Li s - 13 -3.813767 1 Li pz 11 3.652536 1 Li px - 17 3.100680 1 Li pz 15 -3.068279 1 Li px - 130 -1.850351 7 Li pz 70 1.817308 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.238408D-02 - MO Center= 2.6D-01, -7.7D-01, 2.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.087332 1 Li s 98 -6.969083 6 Li s - 10 5.522776 1 Li s 131 -5.169507 7 Li s - 73 -5.127252 5 Li s 69 -3.045172 5 Li s - 127 -2.959426 7 Li s 53 2.917272 4 H s - 33 2.888261 2 H s 99 2.153744 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.160955D-01 - MO Center= -5.9D-01, -4.8D-01, -6.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.457872 5 Li s 131 -1.460021 7 Li s - 32 -0.905717 2 H s 52 0.910163 4 H s - 53 -0.861193 4 H s 33 0.779838 2 H s - 13 -0.661583 1 Li pz 11 0.642085 1 Li px - 15 -0.534475 1 Li px 83 0.522686 5 Li dxx - - Vector 62 Occ=0.000000D+00 E= 1.190308D-01 - MO Center= -2.7D-01, -8.9D-01, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.712584 1 Li s 102 -3.337804 6 Li s - 33 2.040120 2 H s 53 1.984580 4 H s - 69 -1.294615 5 Li s 127 -1.292284 7 Li s - 94 -0.898136 6 Li s 15 0.814790 1 Li px - 17 0.816715 1 Li pz 12 0.680091 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.291165D-01 - MO Center= 5.6D-04, -9.6D-01, 2.4D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.745368 4 H s 33 4.709218 2 H s - 13 -1.222684 1 Li pz 11 1.204775 1 Li px - 73 -0.901908 5 Li s 131 0.876825 7 Li s - 32 -0.851938 2 H s 52 0.832912 4 H s - 116 0.596629 6 Li dyz 113 -0.587348 6 Li dxy - - Vector 64 Occ=0.000000D+00 E= 1.430444D-01 - MO Center= -5.5D-01, -8.7D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.577023 1 Li s 98 -2.511482 6 Li s - 33 1.791443 2 H s 53 1.729716 4 H s - 69 -1.728083 5 Li s 127 -1.725731 7 Li s - 14 -1.422932 1 Li s 6 -0.986034 1 Li s - 99 0.890624 6 Li px 101 0.868492 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.645986D-01 - MO Center= -6.4D-01, -4.9D-01, -6.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.105974 5 Li s 131 -3.086589 7 Li s - 33 -2.728051 2 H s 53 2.727077 4 H s - 17 1.365067 1 Li pz 15 -1.344040 1 Li px - 85 -0.864641 5 Li dxz 143 0.863490 7 Li dxz - 65 -0.740318 5 Li s 123 0.734538 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.696332D-01 - MO Center= -3.8D-01, -6.7D-01, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.456626 1 Li s 98 -3.671957 6 Li s - 53 2.600756 4 H s 33 2.578651 2 H s - 69 -2.085083 5 Li s 127 -2.089086 7 Li s - 102 1.718853 6 Li s 14 1.655350 1 Li s - 73 -1.543119 5 Li s 131 -1.498316 7 Li s - - Vector 67 Occ=0.000000D+00 E= 1.738726D-01 - MO Center= 8.5D-02, -8.1D-01, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.332341 7 Li s 73 1.265730 5 Li s - 116 -0.887885 6 Li dyz 113 0.865774 6 Li dxy - 142 0.766559 7 Li dxy 87 -0.746729 5 Li dyz - 145 0.728911 7 Li dyz 84 -0.698457 5 Li dxy - 17 0.673342 1 Li pz 15 -0.665137 1 Li px - - Vector 68 Occ=0.000000D+00 E= 2.041938D-01 - MO Center= 1.3D-01, -9.8D-01, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.747194 1 Li s 102 3.749542 6 Li s - 98 -3.124519 6 Li s 33 2.608826 2 H s - 53 2.607995 4 H s 73 -2.181317 5 Li s - 131 -2.153756 7 Li s 69 -1.698942 5 Li s - 127 -1.657796 7 Li s 114 1.033284 6 Li dxz - - Vector 69 Occ=0.000000D+00 E= 2.105532D-01 - MO Center= -4.7D-02, -1.0D+00, -3.3D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.328173 1 Li s 33 3.260773 2 H s - 53 3.266030 4 H s 102 -2.490833 6 Li s - 127 -2.347535 7 Li s 69 -2.331269 5 Li s - 73 -1.660707 5 Li s 131 -1.660898 7 Li s - 114 1.368023 6 Li dxz 98 -1.108208 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.187861D-01 - MO Center= -4.6D-01, -1.1D+00, -4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.435054 4 H s 33 2.215285 2 H s - 131 1.774323 7 Li s 73 -1.608486 5 Li s - 17 -1.251052 1 Li pz 15 1.200074 1 Li px - 69 -1.142078 5 Li s 145 1.038274 7 Li dyz - 84 -1.032462 5 Li dxy 127 1.009148 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.215825D-01 - MO Center= 1.7D-01, -1.1D+00, 1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.147212 6 Li s 14 -3.495262 1 Li s - 10 2.333994 1 Li s 73 2.145462 5 Li s - 131 2.094018 7 Li s 33 -2.076355 2 H s - 53 -2.010920 4 H s 127 -1.989972 7 Li s - 69 -1.878879 5 Li s 99 -1.426250 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.448499D-01 - MO Center= -2.0D-01, -1.3D+00, -2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.784380 2 H s 53 -2.680251 4 H s - 32 2.145299 2 H s 52 -2.115603 4 H s - 73 -1.996554 5 Li s 131 1.924070 7 Li s - 69 1.816212 5 Li s 127 -1.796338 7 Li s - 24 1.088642 1 Li dxx 29 -1.084162 1 Li dzz - - Vector 73 Occ=0.000000D+00 E= 2.481397D-01 - MO Center= -1.6D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.754683 1 Li s 98 -4.560448 6 Li s - 33 3.841176 2 H s 53 3.858195 4 H s - 102 -2.111799 6 Li s 6 -1.864226 1 Li s - 99 1.246218 6 Li px 131 -1.249001 7 Li s - 101 1.226158 6 Li pz 73 -1.171760 5 Li s - - Vector 74 Occ=0.000000D+00 E= 2.583168D-01 - MO Center= -5.9D-01, -9.5D-01, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.286903 5 Li s 127 -1.291491 7 Li s - 24 -1.069566 1 Li dxx 29 1.068310 1 Li dzz - 33 1.037743 2 H s 53 -0.996962 4 H s - 128 -0.733965 7 Li px 72 0.727148 5 Li pz - 52 0.670899 4 H s 113 -0.673406 6 Li dxy - - Vector 75 Occ=0.000000D+00 E= 2.829562D-01 - MO Center= -5.3D-01, -6.0D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.390164 1 Li s 102 -4.473824 6 Li s - 10 3.054717 1 Li s 73 -2.908115 5 Li s - 131 -2.894250 7 Li s 53 -1.839976 4 H s - 33 -1.826217 2 H s 12 1.276774 1 Li py - 25 1.095514 1 Li dxy 28 1.092925 1 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.868987D-01 - MO Center= 1.4D-01, -1.0D+00, 9.1D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.094235 1 Li s 10 -4.452365 1 Li s - 53 4.326025 4 H s 33 4.267892 2 H s - 131 -4.214235 7 Li s 73 -4.080470 5 Li s - 52 4.035669 4 H s 32 3.987047 2 H s - 94 -3.476939 6 Li s 95 2.254317 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.098712D-01 - MO Center= 1.4D-01, -1.1D+00, 1.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.925585 1 Li s 102 -8.913987 6 Li s - 10 -6.279290 1 Li s 94 4.408876 6 Li s - 98 4.146289 6 Li s 6 -3.545466 1 Li s - 95 -3.403891 6 Li px 7 -3.266549 1 Li px - 97 -3.227237 6 Li pz 9 -3.208412 1 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.156822D-01 - MO Center= -4.9D-02, -9.7D-01, -1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.864843 5 Li s 131 -6.732511 7 Li s - 32 -5.239896 2 H s 52 5.254995 4 H s - 33 -4.945435 2 H s 53 4.943180 4 H s - 65 -3.028286 5 Li s 97 2.897987 6 Li pz - 123 2.878451 7 Li s 68 -2.790223 5 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.428147D-01 - MO Center= -1.6D-02, -9.3D-01, -1.4D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.445380 6 Li s 131 -3.214616 7 Li s - 73 -3.169758 5 Li s 26 3.071140 1 Li dxz - 123 2.985017 7 Li s 65 2.962022 5 Li s - 10 -2.675347 1 Li s 127 2.536215 7 Li s - 69 2.506128 5 Li s 94 -2.370662 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.487623D-01 - MO Center= 2.0D-01, 2.5D+00, 2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.247047 1 Li s 102 -3.864423 6 Li s - 73 -3.495668 5 Li s 131 -3.438712 7 Li s - 6 -2.032479 1 Li s 42 -1.728728 3 H s - 98 1.712754 6 Li s 94 1.499858 6 Li s - 149 -1.487753 8 H s 43 1.325855 3 H s - - Vector 81 Occ=0.000000D+00 E= 3.580553D-01 - MO Center= -3.9D-01, -1.4D-01, -4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.549342 5 Li s 131 -9.555864 7 Li s - 9 -3.350419 1 Li pz 7 3.248140 1 Li px - 17 2.701681 1 Li pz 65 -2.682166 5 Li s - 15 -2.648880 1 Li px 123 2.661010 7 Li s - 66 2.382991 5 Li px 126 -2.378462 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.642100D-01 - MO Center= -4.8D-01, 2.0D-02, -3.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.997807 1 Li s 102 -2.527887 6 Li s - 6 -2.279039 1 Li s 10 -2.133255 1 Li s - 123 -1.886898 7 Li s 65 -1.735216 5 Li s - 98 1.700563 6 Li s 27 1.165314 1 Li dyy - 144 1.071865 7 Li dyy 33 -1.036431 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.711300D-01 - MO Center= -7.8D-01, -1.0D+00, -7.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.479157 5 Li s 127 -1.474787 7 Li s - 13 1.228088 1 Li pz 11 -1.215898 1 Li px - 28 1.046384 1 Li dyz 25 -1.036885 1 Li dxy - 130 0.788128 7 Li pz 70 -0.777665 5 Li px - 131 -0.772137 7 Li s 85 -0.767693 5 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.827895D-01 - MO Center= -3.5D-01, -8.0D-01, -7.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.947638 1 Li s 102 -3.762259 6 Li s - 73 -2.475456 5 Li s 131 -2.357358 7 Li s - 32 1.782942 2 H s 52 1.672451 4 H s - 94 -1.337203 6 Li s 98 -1.343825 6 Li s - 68 -1.019537 5 Li pz 124 -1.023055 7 Li px - - Vector 85 Occ=0.000000D+00 E= 3.843507D-01 - MO Center= 2.1D-01, -8.1D-01, -3.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.003399 2 H s 53 -0.985606 4 H s - 14 0.759149 1 Li s 66 -0.741820 5 Li px - 131 -0.689255 7 Li s 7 -0.684977 1 Li px - 9 0.614705 1 Li pz 126 0.615861 7 Li pz - 51 -0.573804 4 H s 52 0.560698 4 H s - - Vector 86 Occ=0.000000D+00 E= 3.937417D-01 - MO Center= -3.5D-01, -1.2D+00, -3.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.727048 1 Li s 73 -2.845142 5 Li s - 131 -2.623281 7 Li s 94 -2.399417 6 Li s - 33 -1.959343 2 H s 53 -1.875154 4 H s - 112 1.743726 6 Li dxx 117 1.699612 6 Li dzz - 115 1.672924 6 Li dyy 69 1.330402 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.958019D-01 - MO Center= -1.5D-01, -2.3D-01, -1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.096914 7 Li s 73 -1.809658 5 Li s - 7 1.465492 1 Li px 9 -1.344162 1 Li pz - 83 -1.212411 5 Li dxx 123 -1.207657 7 Li s - 146 1.212256 7 Li dzz 65 1.192366 5 Li s - 126 -1.158426 7 Li pz 66 1.113379 5 Li px - - Vector 88 Occ=0.000000D+00 E= 4.034899D-01 - MO Center= -4.6D-01, -6.1D-01, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.175930 1 Li s 53 -2.577507 4 H s - 33 -2.538466 2 H s 98 2.204336 6 Li s - 102 -1.789550 6 Li s 6 -1.701844 1 Li s - 10 -1.703471 1 Li s 7 -1.300032 1 Li px - 95 -1.218549 6 Li px 97 -1.213457 6 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.125047D-01 - MO Center= 5.9D-01, -8.9D-01, 6.0D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.828775 1 Li s 102 -3.514359 6 Li s - 96 1.541557 6 Li py 10 -1.215358 1 Li s - 53 1.215351 4 H s 33 1.127774 2 H s - 73 -1.116663 5 Li s 92 -1.085286 6 Li py - 131 -1.036976 7 Li s 100 -0.961109 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.177125D-01 - MO Center= -8.0D-01, -8.3D-01, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.972978 1 Li pz 7 2.946167 1 Li px - 33 -2.320657 2 H s 53 2.244567 4 H s - 131 2.166830 7 Li s 73 -2.113724 5 Li s - 83 -1.973152 5 Li dxx 146 1.973989 7 Li dzz - 13 1.751274 1 Li pz 66 1.758702 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.229424D-01 - MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.163773 1 Li s 26 -4.077342 1 Li dxz - 7 -3.064183 1 Li px 9 -3.033425 1 Li pz - 95 -2.876926 6 Li px 97 -2.813692 6 Li pz - 6 -2.770635 1 Li s 73 -2.763437 5 Li s - 131 -2.753248 7 Li s 10 -2.545593 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.456669D-01 - MO Center= -7.0D-01, -1.6D+00, -5.9D-01, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.634253 1 Li s 131 -3.678869 7 Li s - 73 -3.450566 5 Li s 32 -3.258654 2 H s - 102 -3.207492 6 Li s 52 -2.345787 4 H s - 6 -2.013532 1 Li s 8 -1.798100 1 Li py - 9 1.687893 1 Li pz 29 1.521189 1 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.471720D-01 - MO Center= 8.3D-02, -6.1D-01, -2.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.044111 4 H s 32 -3.456396 2 H s - 7 -3.200728 1 Li px 9 2.940565 1 Li pz - 95 -2.227629 6 Li px 97 2.203687 6 Li pz - 127 1.752093 7 Li s 69 -1.683786 5 Li s - 123 1.542089 7 Li s 28 1.458080 1 Li dyz - - Vector 94 Occ=0.000000D+00 E= 4.600452D-01 - MO Center= -5.3D-01, -1.3D+00, -5.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.417116 4 H s 32 4.250758 2 H s - 97 1.714708 6 Li pz 95 1.682382 6 Li px - 68 -1.664641 5 Li pz 117 -1.666572 6 Li dzz - 67 1.645367 5 Li py 124 -1.643284 7 Li px - 112 -1.632873 6 Li dxx 125 1.609509 7 Li py - - Vector 95 Occ=0.000000D+00 E= 4.705547D-01 - MO Center= -1.8D-01, 4.2D-01, -1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.378804 1 Li dxx 29 3.387243 1 Li dzz - 6 -2.561590 1 Li s 98 2.348848 6 Li s - 10 -2.064971 1 Li s 27 2.065275 1 Li dyy - 14 -1.995418 1 Li s 7 1.965775 1 Li px - 9 1.955060 1 Li pz 95 1.759606 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.726901D-01 - MO Center= 2.7D-01, 2.4D+00, 2.8D-01, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.005650 5 Li s 131 -2.998830 7 Li s - 52 -2.674608 4 H s 32 2.604854 2 H s - 127 1.698668 7 Li s 7 1.676029 1 Li px - 69 -1.678908 5 Li s 9 -1.654887 1 Li pz - 95 0.983017 6 Li px 97 -0.975483 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.925369D-01 - MO Center= 2.8D-02, -1.1D+00, 4.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.255983 2 H s 52 -4.156874 4 H s - 68 2.025226 5 Li pz 124 -2.016157 7 Li px - 33 -1.802678 2 H s 53 1.722263 4 H s - 88 1.671446 5 Li dzz 141 -1.674202 7 Li dxx - 87 -1.316564 5 Li dyz 142 1.307755 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.114508D-01 - MO Center= 5.9D-03, 1.5D+00, 1.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.109366 6 Li s 53 -2.396671 4 H s - 24 -2.379948 1 Li dxx 29 -2.381979 1 Li dzz - 33 -2.380606 2 H s 14 -2.202740 1 Li s - 8 -1.780329 1 Li py 27 -1.613432 1 Li dyy - 95 -1.617194 6 Li px 97 -1.598989 6 Li pz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781839D+00 - MO Center= -2.7D+00, -2.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586866 7 Li s 119 0.437393 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781581D+00 - MO Center= 1.3D+00, -2.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586860 5 Li s 61 0.437405 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771823D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587235 6 Li s 90 0.435538 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750079D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587230 1 Li s 2 0.433679 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.569368D-01 - MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246665 3 H s 148 0.245732 8 H s - 42 0.194992 3 H s 149 0.190183 8 H s - 40 0.181312 3 H s 147 0.181066 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.872210D-01 - MO Center= 1.1D-01, -1.3D+00, 7.9D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.291213 4 H s 32 0.289224 2 H s - 94 0.195177 6 Li s 6 0.183418 1 Li s - 51 0.168670 4 H s 31 0.167431 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.582922D-01 - MO Center= 9.2D-02, -1.3D+00, 9.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.321451 2 H s 52 -0.319278 4 H s - 31 0.189531 2 H s 51 -0.188557 4 H s - 65 -0.161701 5 Li s 123 0.161852 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595219D-01 - MO Center= -1.0D+00, 1.4D-01, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.438139 5 Li s 123 0.430831 7 Li s - 69 0.402471 5 Li s 127 0.393385 7 Li s - 14 0.279652 1 Li s 102 -0.263023 6 Li s - 98 -0.205786 6 Li s 68 -0.178196 5 Li pz - 124 -0.174776 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.554977D-01 - MO Center= -9.8D-01, 2.5D-01, -8.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.456296 5 Li s 131 -0.456343 7 Li s - 123 -0.439581 7 Li s 65 0.431452 5 Li s - 127 -0.399952 7 Li s 69 0.395011 5 Li s - 33 0.197299 2 H s 124 0.197513 7 Li px - 53 -0.195843 4 H s 68 -0.194668 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.452977D-01 - MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.682995 6 Li s 102 0.353232 6 Li s - 94 0.316946 6 Li s 53 -0.177575 4 H s - 33 -0.176043 2 H s 6 -0.174539 1 Li s - 95 0.154404 6 Li px 97 0.150648 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.292110D-01 - MO Center= -8.0D-01, -2.3D+00, -8.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.176320 1 Li s 10 0.622873 1 Li s - 102 -0.407053 6 Li s 73 -0.344494 5 Li s - 131 -0.341891 7 Li s 33 -0.328073 2 H s - 53 -0.329365 4 H s 98 0.261455 6 Li s - 6 0.224772 1 Li s 12 -0.155811 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.142104D-01 - MO Center= -4.5D-01, -7.0D-01, -4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.839034 1 Li s 70 0.269904 5 Li px - 130 0.266785 7 Li pz 73 -0.258396 5 Li s - 131 -0.253125 7 Li s 102 -0.248160 6 Li s - 100 -0.213628 6 Li py 71 -0.175345 5 Li py - 129 -0.173454 7 Li py 99 -0.168495 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.070496D-01 - MO Center= -1.2D-01, -3.7D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.578747 5 Li s 131 -1.580631 7 Li s - 33 0.573572 2 H s 53 -0.576284 4 H s - 17 0.538194 1 Li pz 15 -0.527751 1 Li px - 101 -0.319879 6 Li pz 99 0.313163 6 Li px - 72 0.308040 5 Li pz 128 -0.307000 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.906025D-02 - MO Center= -1.4D-01, -1.2D+00, -1.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 -0.443316 5 Li py 129 0.439443 7 Li py - 33 0.413008 2 H s 53 -0.413723 4 H s - 99 0.334492 6 Li px 101 -0.335601 6 Li pz - 73 0.254831 5 Li s 131 -0.250416 7 Li s - 70 0.243729 5 Li px 130 -0.241533 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.801090D-02 - MO Center= 6.6D-01, -3.5D-01, 6.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.123075 6 Li s 14 -1.374793 1 Li s - 43 -0.896952 3 H s 150 0.795928 8 H s - 100 0.738607 6 Li py 103 -0.345998 6 Li px - 105 -0.336190 6 Li pz 104 0.314834 6 Li py - 131 -0.297057 7 Li s 73 -0.288138 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.798707D-02 - MO Center= -2.1D-01, -1.6D-01, -1.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.829495 6 Li s 14 1.734892 1 Li s - 12 0.575561 1 Li py 33 0.499811 2 H s - 53 0.496793 4 H s 103 0.427358 6 Li px - 72 -0.421078 5 Li pz 105 0.419642 6 Li pz - 128 -0.419708 7 Li px 129 -0.299849 7 Li py - - Vector 17 Occ=0.000000D+00 E=-7.423382D-02 - MO Center= 4.8D-01, -1.0D+00, 4.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.067888 2 H s 53 -1.066251 4 H s - 101 -0.867764 6 Li pz 131 -0.860766 7 Li s - 73 0.850275 5 Li s 99 0.848068 6 Li px - 70 -0.489595 5 Li px 130 0.487978 7 Li pz - 74 -0.368848 5 Li px 134 0.370178 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.365986D-02 - MO Center= 4.5D-01, -4.5D-01, 4.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.448142 6 Li s 73 -1.872916 5 Li s - 131 -1.834708 7 Li s 150 1.341386 8 H s - 10 1.185252 1 Li s 43 -1.102813 3 H s - 69 -1.008250 5 Li s 127 -1.004217 7 Li s - 104 0.724575 6 Li py 72 -0.689262 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.012882D-02 - MO Center= 7.5D-01, 1.5D+00, 7.3D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.741062 1 Li s 102 -4.461576 6 Li s - 73 -3.703417 5 Li s 131 -3.644018 7 Li s - 16 0.946556 1 Li py 10 0.934743 1 Li s - 98 0.774344 6 Li s 74 0.747985 5 Li px - 134 0.749257 7 Li pz 15 0.708851 1 Li px - - Vector 20 Occ=0.000000D+00 E=-6.600615D-02 - MO Center= 1.2D-01, 3.7D-01, 7.9D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.522907 6 Li s 73 -5.133422 5 Li s - 131 -5.074715 7 Li s 14 1.791561 1 Li s - 43 -1.751883 3 H s 150 1.362867 8 H s - 98 1.255102 6 Li s 105 -1.199756 6 Li pz - 103 -1.189996 6 Li px 76 -1.061404 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.248188D-02 - MO Center= -8.2D-01, -3.1D+00, -8.4D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.496632 6 Li s 14 -2.155642 1 Li s - 10 1.374178 1 Li s 15 -1.082660 1 Li px - 17 -1.035894 1 Li pz 53 1.025490 4 H s - 33 1.019456 2 H s 73 -0.729944 5 Li s - 98 -0.661836 6 Li s 131 -0.640934 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.114071D-02 - MO Center= 3.2D-01, 3.3D-01, 3.8D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.956677 7 Li s 73 2.742812 5 Li s - 103 -1.266548 6 Li px 105 1.261140 6 Li pz - 132 -1.242139 7 Li px 76 1.201971 5 Li pz - 101 0.941667 6 Li pz 17 -0.923759 1 Li pz - 99 -0.925219 6 Li px 15 0.881372 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.319802D-02 - MO Center= -1.3D+00, 1.1D-01, -1.3D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.814230 1 Li s 73 -3.898526 5 Li s - 131 -3.869470 7 Li s 102 2.670275 6 Li s - 98 1.350845 6 Li s 134 1.247114 7 Li pz - 16 1.232676 1 Li py 74 1.237929 5 Li px - 10 1.012188 1 Li s 76 -1.002381 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.252904D-02 - MO Center= 2.8D+00, -9.3D-01, 2.7D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.382412 1 Li s 102 -12.799037 6 Li s - 10 3.345991 1 Li s 103 2.909799 6 Li px - 105 2.852176 6 Li pz 98 -2.792630 6 Li s - 15 2.030074 1 Li px 17 2.015342 1 Li pz - 150 -1.489255 8 H s 43 1.414646 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.110304D-02 - MO Center= -1.7D+00, 8.3D-01, -1.6D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.017243 5 Li pz 132 -1.008002 7 Li px - 72 0.745838 5 Li pz 128 -0.740495 7 Li px - 17 -0.704791 1 Li pz 15 0.627094 1 Li px - 69 0.589524 5 Li s 103 -0.578170 6 Li px - 127 -0.575436 7 Li s 53 -0.571724 4 H s - - Vector 26 Occ=0.000000D+00 E=-4.724695D-02 - MO Center= -1.9D+00, -1.8D+00, -1.9D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.391540 1 Li s 102 -8.512522 6 Li s - 10 2.759225 1 Li s 17 2.087294 1 Li pz - 15 2.071170 1 Li px 131 -1.923557 7 Li s - 73 -1.848074 5 Li s 16 1.423408 1 Li py - 11 1.012867 1 Li px 13 1.006243 1 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.639864D-02 - MO Center= -1.2D+00, -2.5D+00, -1.2D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.822333 5 Li s 131 -5.804127 7 Li s - 15 -3.406355 1 Li px 17 3.417177 1 Li pz - 105 -0.722630 6 Li pz 103 0.675039 6 Li px - 76 0.670614 5 Li pz 132 -0.661702 7 Li px - 134 0.643999 7 Li pz 74 -0.640211 5 Li px - - Vector 28 Occ=0.000000D+00 E=-4.224812D-02 - MO Center= 6.0D-01, -1.5D+00, 5.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.692628 1 Li pz 15 1.683232 1 Li px - 103 -1.229305 6 Li px 105 1.204722 6 Li pz - 133 -1.116154 7 Li py 75 1.081085 5 Li py - 132 -1.044258 7 Li px 76 0.993235 5 Li pz - 131 -0.845583 7 Li s 134 0.582064 7 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.079923D-02 - MO Center= 1.2D-01, -1.3D+00, 9.7D-02, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.056464 1 Li s 131 -6.604896 7 Li s - 73 -6.453053 5 Li s 16 3.625168 1 Li py - 104 1.692340 6 Li py 10 -1.384665 1 Li s - 75 -1.094210 5 Li py 76 -1.040800 5 Li pz - 17 1.030529 1 Li pz 133 -1.033168 7 Li py - - Vector 30 Occ=0.000000D+00 E=-3.936692D-02 - MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.719563 1 Li s 73 -9.367451 5 Li s - 131 -9.378286 7 Li s 102 5.524075 6 Li s - 16 3.896197 1 Li py 76 -2.229675 5 Li pz - 132 -2.216273 7 Li px 17 1.415941 1 Li pz - 15 1.395877 1 Li px 105 -0.974281 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.302268D-02 - MO Center= -6.7D-02, -2.0D+00, -7.6D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.250416 5 Li s 131 -35.763134 7 Li s - 17 13.112131 1 Li pz 15 -13.026664 1 Li px - 75 -5.154971 5 Li py 133 5.082540 7 Li py - 74 -4.705084 5 Li px 134 4.718505 7 Li pz - 76 4.225522 5 Li pz 132 -4.081389 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.164221D-02 - MO Center= 5.5D-01, -1.3D+00, 6.0D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.522634 1 Li s 131 -20.670411 7 Li s - 73 -19.892870 5 Li s 132 -4.984615 7 Li px - 76 -4.904417 5 Li pz 102 3.607592 6 Li s - 17 3.448788 1 Li pz 15 3.216557 1 Li px - 104 3.229260 6 Li py 134 2.382025 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.838658D-02 - MO Center= -1.2D+00, -7.4D-01, -1.2D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.375997 1 Li s 73 -18.406137 5 Li s - 131 -18.330334 7 Li s 16 5.467675 1 Li py - 74 4.629774 5 Li px 134 4.622566 7 Li pz - 102 -2.729146 6 Li s 75 2.100154 5 Li py - 133 2.079715 7 Li py 76 -1.466418 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.711938D-02 - MO Center= 1.0D-01, -5.2D-01, 1.5D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 4.003863 6 Li pz 103 -3.893793 6 Li px - 131 3.749337 7 Li s 17 -3.657071 1 Li pz - 15 3.635238 1 Li px 73 -3.642136 5 Li s - 134 -3.489830 7 Li pz 74 3.469169 5 Li px - 127 1.042723 7 Li s 69 -1.034125 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.405074D-02 - MO Center= 1.8D+00, -1.3D+00, 1.7D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -48.328180 6 Li s 14 45.217416 1 Li s - 103 9.044721 6 Li px 105 8.880422 6 Li pz - 15 7.623658 1 Li px 17 7.590580 1 Li pz - 98 2.305687 6 Li s 10 -1.755071 1 Li s - 150 1.686571 8 H s 73 1.632388 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.244623D-02 - MO Center= -1.6D+00, 4.6D-01, -1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.789857 5 Li s 131 -17.368912 7 Li s - 76 5.203719 5 Li pz 132 -5.086410 7 Li px - 33 -2.531893 2 H s 53 2.500378 4 H s - 105 2.484607 6 Li pz 103 -2.373517 6 Li px - 15 -2.253750 1 Li px 17 2.232032 1 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.041708D-02 - MO Center= -7.2D-01, -6.5D-01, -8.0D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.513524 1 Li s 102 -9.760220 6 Li s - 131 -8.242808 7 Li s 73 -8.075839 5 Li s - 10 7.986020 1 Li s 69 -4.655567 5 Li s - 127 -4.609420 7 Li s 15 3.676469 1 Li px - 17 3.618873 1 Li pz 12 2.854602 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.721153D-02 - MO Center= -4.9D-01, 4.3D-01, -5.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 23.900713 7 Li s 14 -16.141783 1 Li s - 73 -15.872725 5 Li s 17 -10.986709 1 Li pz - 102 7.772790 6 Li s 15 6.977812 1 Li px - 127 -4.742036 7 Li s 69 4.547387 5 Li s - 134 -4.413113 7 Li pz 75 3.509168 5 Li py - - Vector 39 Occ=0.000000D+00 E=-1.719050D-02 - MO Center= -6.5D-01, -3.2D-01, -6.2D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.483106 1 Li s 73 -18.531680 5 Li s - 102 -12.688775 6 Li s 15 8.518888 1 Li px - 98 -5.238066 6 Li s 131 4.328762 7 Li s - 33 4.260017 2 H s 74 3.654217 5 Li px - 16 3.265954 1 Li py 53 3.183356 4 H s - - Vector 40 Occ=0.000000D+00 E=-1.478465D-02 - MO Center= -1.1D+00, 1.9D-01, -1.1D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.471885 6 Li s 14 -12.373761 1 Li s - 10 -8.014086 1 Li s 131 -7.825800 7 Li s - 73 -7.406855 5 Li s 98 5.716175 6 Li s - 103 -4.452019 6 Li px 105 -4.393844 6 Li pz - 13 -2.923229 1 Li pz 11 -2.858321 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.342339D-02 - MO Center= 2.0D-01, 3.4D-01, 2.0D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.041363 1 Li s 73 -16.592009 5 Li s - 131 -16.391565 7 Li s 102 -7.796971 6 Li s - 16 6.404963 1 Li py 10 4.212909 1 Li s - 74 3.862765 5 Li px 134 3.865256 7 Li pz - 98 -3.389463 6 Li s 76 -2.110643 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.523987D-03 - MO Center= -7.8D-02, -1.2D+00, -1.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.008996 1 Li s 73 -10.970328 5 Li s - 131 -10.591158 7 Li s 102 8.772130 6 Li s - 10 6.534209 1 Li s 69 -5.073621 5 Li s - 127 -5.072776 7 Li s 98 -4.690150 6 Li s - 16 3.549813 1 Li py 12 2.213587 1 Li py - - Vector 43 Occ=0.000000D+00 E= 3.759451D-03 - MO Center= 4.1D-01, -1.3D+00, -1.2D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.416914 5 Li s 131 -14.165874 7 Li s - 17 7.249307 1 Li pz 15 -6.466153 1 Li px - 53 2.491970 4 H s 69 -2.404434 5 Li s - 10 2.143636 1 Li s 75 -2.022065 5 Li py - 74 -1.908738 5 Li px 98 -1.748347 6 Li s - - Vector 44 Occ=0.000000D+00 E= 3.807608D-03 - MO Center= -1.2D+00, -5.4D-02, 4.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 10.871050 7 Li s 73 -8.291005 5 Li s - 15 4.942792 1 Li px 17 -4.001342 1 Li pz - 127 -3.187275 7 Li s 10 3.063936 1 Li s - 69 -2.788981 5 Li s 98 -2.486542 6 Li s - 33 2.209553 2 H s 133 -1.447056 7 Li py - - Vector 45 Occ=0.000000D+00 E= 8.250489D-03 - MO Center= -7.3D-01, -1.3D+00, -8.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.347985 7 Li s 73 14.051266 5 Li s - 17 5.107962 1 Li pz 15 -4.606009 1 Li px - 33 -3.912564 2 H s 53 3.901397 4 H s - 133 2.689124 7 Li py 75 -2.519029 5 Li py - 14 2.042911 1 Li s 132 -1.664186 7 Li px - - Vector 46 Occ=0.000000D+00 E= 8.763715D-03 - MO Center= -4.9D-01, -4.3D-01, -3.5D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.464242 1 Li s 73 -14.500971 5 Li s - 131 -12.454688 7 Li s 102 -6.047915 6 Li s - 15 3.481397 1 Li px 76 -3.198766 5 Li pz - 132 -2.967608 7 Li px 17 2.741627 1 Li pz - 16 2.403506 1 Li py 74 2.131122 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.518427D-02 - MO Center= -5.7D-01, -4.3D-01, -5.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.357479 7 Li s 73 16.183355 5 Li s - 53 4.283443 4 H s 33 -4.238494 2 H s - 17 3.869377 1 Li pz 15 -3.774948 1 Li px - 132 -2.864527 7 Li px 76 2.845403 5 Li pz - 69 -2.550253 5 Li s 127 2.545968 7 Li s - - Vector 48 Occ=0.000000D+00 E= 1.738079D-02 - MO Center= 5.0D-01, -1.5D+00, 5.1D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.446169 6 Li s 131 -12.593743 7 Li s - 73 -12.238032 5 Li s 98 -8.363936 6 Li s - 14 4.242489 1 Li s 103 -3.344324 6 Li px - 105 -3.271480 6 Li pz 132 -3.084376 7 Li px - 76 -3.044970 5 Li pz 16 2.672359 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.313749D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.042204 6 Li s 14 -17.167259 1 Li s - 98 -4.431731 6 Li s 17 -4.068866 1 Li pz - 15 -4.040529 1 Li px 103 -3.543263 6 Li px - 10 3.478942 1 Li s 105 -3.478181 6 Li pz - 73 -1.890913 5 Li s 131 -1.727062 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.760358D-02 - MO Center= -8.4D-01, -6.0D-01, -7.7D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.971254 5 Li s 131 -25.986258 7 Li s - 17 8.852342 1 Li pz 15 -8.765743 1 Li px - 33 4.346243 2 H s 53 -4.360989 4 H s - 134 4.030033 7 Li pz 74 -3.953272 5 Li px - 75 -3.212169 5 Li py 133 3.204443 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.835574D-02 - MO Center= 1.8D-01, -8.1D-01, 2.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.981370 5 Li s 131 -15.971405 7 Li s - 17 3.609094 1 Li pz 15 -3.549317 1 Li px - 69 -3.499567 5 Li s 127 3.493322 7 Li s - 76 3.278981 5 Li pz 132 -3.279015 7 Li px - 105 3.141609 6 Li pz 103 -3.062930 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.175640D-02 - MO Center= 3.5D-01, -1.8D+00, 3.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.332810 1 Li s 102 -14.000302 6 Li s - 131 -10.082249 7 Li s 73 -9.821235 5 Li s - 98 -5.650702 6 Li s 33 4.534159 2 H s - 53 4.433207 4 H s 17 2.976122 1 Li pz - 15 2.914124 1 Li px 103 2.416791 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.382679D-02 - MO Center= -5.0D-01, -2.3D-01, -5.2D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.069849 1 Li s 102 -11.608003 6 Li s - 73 -10.633729 5 Li s 131 -10.096447 7 Li s - 69 -4.431217 5 Li s 98 4.444573 6 Li s - 127 -4.450043 7 Li s 16 3.741145 1 Li py - 53 2.627515 4 H s 33 2.512298 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.814855D-02 - MO Center= -7.9D-01, -1.7D+00, -8.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.057724 1 Li s 73 -14.509603 5 Li s - 131 -14.479325 7 Li s 10 -13.741992 1 Li s - 102 -8.815617 6 Li s 69 4.609337 5 Li s - 127 4.586489 7 Li s 16 4.183388 1 Li py - 98 4.095028 6 Li s 33 -3.593619 2 H s - - Vector 55 Occ=0.000000D+00 E= 6.079140D-02 - MO Center= -8.1D-01, -1.0D+00, -7.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.331497 6 Li s 131 -5.481464 7 Li s - 98 -5.193361 6 Li s 73 -5.036052 5 Li s - 14 4.561453 1 Li s 10 -2.996098 1 Li s - 12 -2.527837 1 Li py 127 2.401372 7 Li s - 16 2.305833 1 Li py 69 2.204889 5 Li s - - Vector 56 Occ=0.000000D+00 E= 6.618917D-02 - MO Center= 9.4D-02, -4.1D-01, 5.5D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.988741 5 Li s 131 -9.699737 7 Li s - 33 -4.685680 2 H s 69 -4.702880 5 Li s - 53 4.558949 4 H s 127 4.554066 7 Li s - 17 2.663406 1 Li pz 15 -2.565403 1 Li px - 76 2.010977 5 Li pz 132 -1.944001 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.405365D-02 - MO Center= 3.5D-01, 3.1D+00, 3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.557561 6 Li s 14 -16.793464 1 Li s - 43 5.473749 3 H s 150 -5.462705 8 H s - 98 3.756371 6 Li s 103 -3.180749 6 Li px - 105 -3.153020 6 Li pz 42 -2.682376 3 H s - 149 2.598100 8 H s 15 -2.287466 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.670813D-02 - MO Center= -5.1D-01, -1.2D+00, -5.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.731557 2 H s 53 7.760805 4 H s - 14 -7.415096 1 Li s 102 6.931774 6 Li s - 10 -6.888669 1 Li s 11 -2.425720 1 Li px - 13 -2.170543 1 Li pz 12 -1.490072 1 Li py - 103 -1.337660 6 Li px 105 -1.279303 6 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.949371D-02 - MO Center= -6.7D-01, -1.3D+00, -6.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 5.011608 5 Li s 127 -5.002652 7 Li s - 73 -4.815342 5 Li s 131 4.764688 7 Li s - 13 3.889949 1 Li pz 11 -3.687906 1 Li px - 15 2.756337 1 Li px 17 -2.768460 1 Li pz - 130 1.829185 7 Li pz 70 -1.747475 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.868259D-02 - MO Center= 9.2D-02, -8.2D-01, 6.1D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.387614 1 Li s 98 -6.263408 6 Li s - 131 -5.103977 7 Li s 73 -5.072632 5 Li s - 10 4.890454 1 Li s 53 3.694999 4 H s - 33 3.675159 2 H s 69 -3.502681 5 Li s - 127 -3.410125 7 Li s 99 1.769963 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.199938D-01 - MO Center= -6.4D-01, -4.3D-01, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.888054 4 H s 33 1.853764 2 H s - 32 -0.889766 2 H s 52 0.890066 4 H s - 13 -0.824546 1 Li pz 11 0.798697 1 Li px - 83 0.631072 5 Li dxx 146 -0.621744 7 Li dzz - 142 0.433432 7 Li dxy 87 -0.429853 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.211096D-01 - MO Center= -2.0D-01, -8.6D-01, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.225936 1 Li s 98 -2.062339 6 Li s - 14 1.674288 1 Li s 33 -1.563895 2 H s - 53 -1.395224 4 H s 73 -1.280921 5 Li s - 131 -1.238197 7 Li s 94 1.013003 6 Li s - 99 0.936141 6 Li px 101 0.932922 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.246971D-01 - MO Center= -1.5D-01, -8.1D-01, -1.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.858897 4 H s 33 3.806354 2 H s - 11 1.458905 1 Li px 13 -1.437768 1 Li pz - 32 -0.807152 2 H s 52 0.778838 4 H s - 17 0.747602 1 Li pz 15 -0.739812 1 Li px - 131 -0.697949 7 Li s 73 0.633679 5 Li s - - Vector 64 Occ=0.000000D+00 E= 1.354619D-01 - MO Center= -5.4D-01, -7.8D-01, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.294106 1 Li s 98 -3.520783 6 Li s - 69 -2.671317 5 Li s 127 -2.660248 7 Li s - 33 2.221004 2 H s 53 2.194591 4 H s - 14 2.012766 1 Li s 12 1.243481 1 Li py - 99 1.095430 6 Li px 6 -1.087543 1 Li s - - Vector 65 Occ=0.000000D+00 E= 1.568391D-01 - MO Center= -6.6D-01, -4.7D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.196468 5 Li s 131 -3.179094 7 Li s - 33 -2.635725 2 H s 53 2.635997 4 H s - 17 1.359472 1 Li pz 15 -1.336148 1 Li px - 85 -0.950829 5 Li dxz 143 0.941239 7 Li dxz - 69 -0.641119 5 Li s 127 0.624684 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.601029D-01 - MO Center= -4.0D-01, -6.7D-01, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.181696 1 Li s 98 -3.532366 6 Li s - 53 2.689650 4 H s 33 2.650064 2 H s - 14 2.042906 1 Li s 69 -1.999698 5 Li s - 127 -1.979583 7 Li s 131 -1.650268 7 Li s - 73 -1.630550 5 Li s 102 1.569085 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.686710D-01 - MO Center= 7.1D-02, -9.0D-01, 8.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.933826 2 H s 142 0.922497 7 Li dxy - 53 -0.911042 4 H s 87 -0.909200 5 Li dyz - 116 -0.880490 6 Li dyz 113 0.869493 6 Li dxy - 52 -0.830677 4 H s 32 0.821793 2 H s - 84 -0.691750 5 Li dxy 145 0.682674 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.957651D-01 - MO Center= -7.0D-02, -6.5D-01, -7.3D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.166652 6 Li s 10 2.297692 1 Li s - 98 -1.899342 6 Li s 73 -1.619205 5 Li s - 131 -1.586624 7 Li s 87 -1.062027 5 Li dyz - 142 -1.052034 7 Li dxy 14 -1.007089 1 Li s - 103 -0.705116 6 Li px 43 0.695896 3 H s - - Vector 69 Occ=0.000000D+00 E= 2.058597D-01 - MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.594459 1 Li s 33 3.338743 2 H s - 53 3.287638 4 H s 10 2.691219 1 Li s - 69 -2.685064 5 Li s 127 -2.662271 7 Li s - 98 -2.024397 6 Li s 73 -1.927705 5 Li s - 131 -1.877314 7 Li s 114 1.603197 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.127141D-01 - MO Center= -4.6D-01, -1.2D+00, -4.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.152019 4 H s 33 2.989058 2 H s - 131 2.429533 7 Li s 73 -2.366207 5 Li s - 17 -1.437896 1 Li pz 15 1.402979 1 Li px - 7 1.318169 1 Li px 9 -1.317218 1 Li pz - 145 1.091475 7 Li dyz 84 -1.085744 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.221287D-01 - MO Center= 5.1D-02, -1.1D+00, 5.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.925608 6 Li s 10 2.682416 1 Li s - 127 -2.379673 7 Li s 69 -2.341637 5 Li s - 14 -1.900492 1 Li s 53 -1.715454 4 H s - 33 -1.657086 2 H s 131 1.536729 7 Li s - 73 1.484118 5 Li s 99 -1.398167 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.428845D-01 - MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.243977 1 Li s 98 -5.239255 6 Li s - 53 4.464945 4 H s 33 4.353255 2 H s - 102 -2.423155 6 Li s 131 -1.814440 7 Li s - 6 -1.773827 1 Li s 73 -1.639942 5 Li s - 99 1.386768 6 Li px 101 1.335194 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.447524D-01 - MO Center= -1.1D-02, -1.1D+00, 6.1D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.714974 2 H s 69 2.455887 5 Li s - 127 -2.459634 7 Li s 53 -2.426377 4 H s - 73 -2.429268 5 Li s 131 2.291861 7 Li s - 32 1.976688 2 H s 52 -1.902276 4 H s - 123 -0.883513 7 Li s 72 0.870970 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.570773D-01 - MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.273139 1 Li dxx 29 -1.274333 1 Li dzz - 69 -1.148457 5 Li s 127 1.152402 7 Li s - 52 -0.830831 4 H s 32 0.800180 2 H s - 33 -0.698364 2 H s 83 0.654940 5 Li dxx - 146 -0.655991 7 Li dzz 53 0.635164 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.761551D-01 - MO Center= 1.1D-01, -9.0D-01, 4.4D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.386193 1 Li s 131 -4.478682 7 Li s - 52 4.268551 4 H s 73 -4.222598 5 Li s - 32 4.177590 2 H s 53 4.167105 4 H s - 33 4.073588 2 H s 94 -3.747640 6 Li s - 10 -2.827675 1 Li s 95 2.499730 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.853377D-01 - MO Center= -6.2D-01, -1.0D+00, -6.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.274292 1 Li s 102 -5.881689 6 Li s - 73 -2.813083 5 Li s 131 -2.710265 7 Li s - 53 -2.503852 4 H s 33 -2.463658 2 H s - 98 1.767349 6 Li s 10 1.492053 1 Li s - 94 1.126473 6 Li s 12 1.082329 1 Li py - - Vector 77 Occ=0.000000D+00 E= 3.012538D-01 - MO Center= -3.0D-01, -8.3D-01, -2.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.350868 5 Li s 131 -9.293471 7 Li s - 32 -4.809949 2 H s 52 4.786478 4 H s - 33 -4.440649 2 H s 53 4.432996 4 H s - 65 -3.159946 5 Li s 123 3.171488 7 Li s - 68 -2.863156 5 Li pz 124 2.856107 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.044121D-01 - MO Center= 3.6D-02, -8.0D-01, -3.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.628919 1 Li s 10 -7.544621 1 Li s - 102 -7.375764 6 Li s 94 3.669244 6 Li s - 98 3.491819 6 Li s 6 -3.399812 1 Li s - 7 -3.224001 1 Li px 9 -3.089426 1 Li pz - 97 -2.953011 6 Li pz 95 -2.858286 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.285998D-01 - MO Center= -3.0D-01, -4.7D-01, -2.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.788115 6 Li s 14 -5.774838 1 Li s - 123 2.896275 7 Li s 94 -2.798142 6 Li s - 26 2.770239 1 Li dxz 65 2.780247 5 Li s - 131 -2.397820 7 Li s 98 -2.293382 6 Li s - 127 2.239168 7 Li s 69 2.160663 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.432199D-01 - MO Center= -3.6D-01, -3.0D-01, -3.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.413606 5 Li s 131 -9.237691 7 Li s - 9 -3.031092 1 Li pz 7 2.943064 1 Li px - 32 2.947868 2 H s 52 -2.912761 4 H s - 17 2.689803 1 Li pz 15 -2.651424 1 Li px - 33 2.561318 2 H s 53 -2.563507 4 H s - - Vector 81 Occ=0.000000D+00 E= 3.462884D-01 - MO Center= 2.4D-01, 2.7D+00, 2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.928954 1 Li s 102 -3.968558 6 Li s - 131 -3.378002 7 Li s 73 -3.172642 5 Li s - 42 -1.780329 3 H s 6 -1.646457 1 Li s - 98 1.558140 6 Li s 149 -1.498070 8 H s - 43 1.303212 3 H s 94 1.261492 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.531644D-01 - MO Center= -3.3D-01, -7.7D-01, -2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.345523 1 Li s 10 -3.473824 1 Li s - 131 -3.138428 7 Li s 73 -3.064005 5 Li s - 6 -2.802156 1 Li s 26 1.178896 1 Li dxz - 127 1.127079 7 Li s 69 1.115835 5 Li s - 27 1.056367 1 Li dyy 53 -0.968127 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.637689D-01 - MO Center= -6.1D-01, -4.1D-01, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -1.327993 1 Li dyz 25 1.319346 1 Li dxy - 53 1.192834 4 H s 9 -1.173185 1 Li pz - 33 -1.176250 2 H s 7 1.155648 1 Li px - 66 1.020478 5 Li px 126 -1.019067 7 Li pz - 69 -0.863575 5 Li s 71 0.839829 5 Li py - - Vector 84 Occ=0.000000D+00 E= 3.669217D-01 - MO Center= -8.1D-01, -7.3D-01, -7.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.501950 7 Li s 69 1.480823 5 Li s - 13 1.038390 1 Li pz 11 -1.014136 1 Li px - 28 0.845634 1 Li dyz 25 -0.832191 1 Li dxy - 130 0.774470 7 Li pz 70 -0.749977 5 Li px - 65 0.724186 5 Li s 85 -0.717755 5 Li dxz - - Vector 85 Occ=0.000000D+00 E= 3.721768D-01 - MO Center= -4.0D-01, -2.7D-01, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.515788 1 Li s 102 -3.843593 6 Li s - 73 -2.142522 5 Li s 131 -2.119617 7 Li s - 15 1.024421 1 Li px 94 -1.028032 6 Li s - 17 1.012174 1 Li pz 32 1.014690 2 H s - 52 1.000274 4 H s 66 -0.855281 5 Li px - - Vector 86 Occ=0.000000D+00 E= 3.765125D-01 - MO Center= -4.3D-01, -8.8D-01, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.566009 4 H s 33 2.521335 2 H s - 10 2.362838 1 Li s 98 -2.059972 6 Li s - 6 1.744886 1 Li s 67 1.297607 5 Li py - 14 -1.264614 1 Li s 125 1.267177 7 Li py - 27 -1.062916 1 Li dyy 32 1.044197 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.821562D-01 - MO Center= 1.8D-01, -8.6D-01, 1.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.594484 2 H s 53 -1.542484 4 H s - 125 0.773237 7 Li py 67 -0.747848 5 Li py - 9 0.676643 1 Li pz 7 -0.651784 1 Li px - 87 -0.624667 5 Li dyz 142 0.623848 7 Li dxy - 99 0.574216 6 Li px 101 -0.568704 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.872949D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.912927 1 Li s 73 -4.200182 5 Li s - 131 -4.140820 7 Li s 94 -2.690221 6 Li s - 98 -2.145618 6 Li s 115 1.758824 6 Li dyy - 112 1.746116 6 Li dxx 117 1.735103 6 Li dzz - 16 1.435337 1 Li py 69 1.425950 5 Li s - - Vector 89 Occ=0.000000D+00 E= 3.984972D-01 - MO Center= -4.6D-01, -8.4D-01, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.895224 1 Li px 9 -2.853527 1 Li pz - 131 2.768124 7 Li s 73 -2.648379 5 Li s - 146 2.046812 7 Li dzz 83 -2.008416 5 Li dxx - 53 1.993031 4 H s 126 -1.971857 7 Li pz - 66 1.934170 5 Li px 33 -1.920951 2 H s - - Vector 90 Occ=0.000000D+00 E= 4.028629D-01 - MO Center= 6.2D-01, -9.2D-01, 5.9D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.216869 1 Li s 102 -3.075106 6 Li s - 96 1.554954 6 Li py 33 1.457818 2 H s - 53 1.433981 4 H s 10 -1.075396 1 Li s - 92 -1.076514 6 Li py 131 -1.028964 7 Li s - 94 -1.009752 6 Li s 100 -1.008953 6 Li py - - Vector 91 Occ=0.000000D+00 E= 4.109282D-01 - MO Center= -3.0D-01, -1.5D+00, -3.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.617860 1 Li s 26 -3.792754 1 Li dxz - 73 -3.216543 5 Li s 131 -3.151462 7 Li s - 10 -2.894962 1 Li s 6 -2.789517 1 Li s - 102 -2.015923 6 Li s 9 -1.975701 1 Li pz - 7 -1.954260 1 Li px 114 1.940228 6 Li dxz - - Vector 92 Occ=0.000000D+00 E= 4.253541D-01 - MO Center= -6.2D-01, -1.7D+00, -6.1D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.525778 1 Li s 7 2.478913 1 Li px - 9 2.483330 1 Li pz 73 -2.369640 5 Li s - 131 -2.380612 7 Li s 26 2.271395 1 Li dxz - 95 2.104668 6 Li px 97 2.091616 6 Li pz - 114 -1.954256 6 Li dxz 102 -1.525897 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.391623D-01 - MO Center= 4.3D-03, -8.2D-01, -1.6D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.015057 2 H s 52 -3.689842 4 H s - 9 -3.531163 1 Li pz 7 3.496721 1 Li px - 95 2.259815 6 Li px 97 -2.118090 6 Li pz - 127 -1.771373 7 Li s 69 1.755541 5 Li s - 28 -1.643551 1 Li dyz 13 1.633821 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.460383D-01 - MO Center= -2.9D-01, -1.0D+00, -3.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.701042 1 Li s 52 -4.847837 4 H s - 32 -4.478795 2 H s 102 -2.779211 6 Li s - 117 2.233158 6 Li dzz 124 2.168536 7 Li px - 68 2.144820 5 Li pz 112 2.143767 6 Li dxx - 97 -2.132434 6 Li pz 95 -2.000303 6 Li px - - Vector 95 Occ=0.000000D+00 E= 4.657912D-01 - MO Center= -1.7D-01, 3.0D-01, -1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.308188 1 Li dxx 29 3.302269 1 Li dzz - 14 -2.687329 1 Li s 6 -2.471937 1 Li s - 98 2.408186 6 Li s 7 2.332754 1 Li px - 9 2.302812 1 Li pz 10 -2.051477 1 Li s - 27 2.010453 1 Li dyy 32 -1.807189 2 H s - - Vector 96 Occ=0.000000D+00 E= 4.702529D-01 - MO Center= 2.9D-01, 2.5D+00, 3.0D-01, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.670866 4 H s 32 2.628087 2 H s - 73 2.512629 5 Li s 131 -2.486477 7 Li s - 127 1.710557 7 Li s 69 -1.698520 5 Li s - 7 1.390835 1 Li px 9 -1.379560 1 Li pz - 33 -0.994444 2 H s 53 0.995361 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.837589D-01 - MO Center= 2.7D-02, -8.7D-01, 4.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.819212 2 H s 52 -3.715942 4 H s - 68 1.888246 5 Li pz 124 -1.896016 7 Li px - 33 -1.696273 2 H s 53 1.640275 4 H s - 141 -1.596201 7 Li dxx 88 1.584741 5 Li dzz - 131 1.322461 7 Li s 73 -1.247938 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.080157D-01 - MO Center= 1.1D-01, 1.6D+00, 1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.531978 6 Li s 33 -2.815410 2 H s - 53 -2.817785 4 H s 24 -2.129891 1 Li dxx - 29 -2.133723 1 Li dzz 102 -1.915570 6 Li s - 8 -1.854926 1 Li py 7 -1.503202 1 Li px - 9 -1.500387 1 Li pz 27 -1.421580 1 Li dyy - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.750 0.908 0.785 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.892 0.777 0.863 0.937 0.975 0.932 0.706 0.845 0.620 0.591 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.629 0.715 0.863 0.785 0.645 0.756 0.792 0.948 0.762 0.728 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 39 38 - overlap 0.918 0.883 0.885 0.921 0.821 0.906 0.877 0.778 0.632 0.770 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 43 46 46 45 44 47 49 51 48 - overlap 0.934 0.681 0.689 0.666 0.742 0.694 0.840 0.610 0.942 0.700 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 58 57 59 60 - overlap 0.814 0.913 0.913 0.938 0.896 0.962 0.915 0.961 0.974 0.941 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.962 0.937 0.964 0.954 0.962 0.990 0.967 0.884 0.885 0.980 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 79 81 - overlap 0.992 0.961 0.988 0.971 0.939 0.963 0.950 0.971 0.875 0.954 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 85 87 88 83 86 90 89 - overlap 0.973 0.828 0.887 0.850 0.703 0.904 0.595 0.780 0.982 0.852 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 100 - overlap 0.858 0.817 0.977 0.837 0.957 0.992 0.993 0.971 0.976 0.995 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 109 108 110 - overlap 0.997 0.995 0.999 0.999 0.997 0.993 0.994 0.997 0.966 0.969 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 117 120 118 119 116 - overlap 0.993 0.821 0.755 0.912 0.611 0.630 0.770 0.743 0.811 0.475 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 123 121 122 125 126 127 128 129 130 - overlap 0.453 0.956 0.781 0.590 0.803 0.883 0.999 0.991 0.997 0.992 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.990 0.992 0.962 0.991 0.945 0.979 1.000 0.999 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 1.000 0.720 0.720 0.999 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.977 0.977 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.44647897 y = -1.21982842 z = -0.44535203 - - moments of inertia (a.u.) - ------------------ - 469.453101061177 -3.475174298842 139.891298999897 - -3.475174298842 595.494998379336 -2.880170599349 - 139.891298999897 -2.880170599349 465.218363979936 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.351000 4.026908 1.063143 -4.739051 - 1 0 1 0 -1.237164 5.886781 5.016726 -12.140671 - 1 0 0 1 0.324797 3.966488 1.080029 -4.721720 - - 2 2 0 0 1.513490 -77.106897 -56.905298 135.525684 - 2 1 1 0 -0.710603 -9.297015 -6.734773 15.321185 - 2 1 0 1 -12.846470 22.221761 25.508629 -60.576861 - 2 0 2 0 -11.109149 -83.124843 -76.101732 148.117427 - 2 0 1 1 -0.780966 -9.261445 -6.796811 15.277290 - 2 0 0 2 1.990256 -77.757264 -57.830392 137.577912 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.896186 -3.056608 -1.882060 -0.000349 0.000409 -0.000382 - 2 h -1.810958 -2.480082 2.353746 0.000680 0.000078 -0.000049 - 3 h 0.391031 6.538027 0.418508 -0.003215 -0.000292 -0.003222 - 4 h 2.336733 -2.457779 -1.880900 0.000000 0.000230 0.000251 - 5 li 2.499690 -0.486584 -5.218403 -0.000763 0.000224 0.000351 - 6 li 2.183147 -2.684290 2.137043 0.000646 -0.000453 0.000806 - 7 li -5.179558 -0.513888 2.575197 0.000050 0.000399 -0.000714 - 8 h 1.522865 6.483272 1.551595 0.002951 -0.000596 0.002959 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.68 | - ---------------------------------------- - | WALL | 0.01 | 4.69 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -29.70650297 -5.1D-04 0.00322 0.00133 0.11206 0.18556 2100.4 - - - Limiting step in negative mode 1 eval=-9.2D-04 grad=-8.7D-04 step= 9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2050.0 - Time prior to 1st pass: 2050.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7066456402 -4.61D+01 2.07D-04 3.79D-05 2053.9 - 1.13D-04 3.23D-05 - d= 0,ls=0.0,diis 2 -29.7066940671 -4.84D-05 2.27D-04 2.65D-06 2057.7 - 3.72D-05 2.42D-06 - d= 0,ls=0.0,diis 3 -29.7066963908 -2.32D-06 5.27D-05 9.29D-07 2062.0 - 9.79D-06 7.82D-07 - d= 0,ls=0.0,diis 4 -29.7066975390 -1.15D-06 2.43D-05 1.23D-07 2066.1 - 5.16D-06 9.21D-08 - d= 0,ls=0.0,diis 5 -29.7066975406 -1.62D-09 1.80D-05 9.74D-08 2070.0 - 2.32D-06 4.13D-08 - d= 0,ls=0.0,diis 6 -29.7066977428 -2.02D-07 6.45D-06 2.30D-08 2073.8 - 1.17D-06 1.01D-08 - - - Total DFT energy = -29.706697742813 - One electron energy = -71.658611850093 - Coulomb energy = 31.346891380620 - Exchange-Corr. energy = -5.833295090769 - Nuclear repulsion energy = 16.438317817429 - - Numeric. integr. density = 15.000005897979 - - Total iterative time = 23.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782199D+00 - MO Center= -2.8D+00, -3.3D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587353 7 Li s 119 0.435975 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781917D+00 - MO Center= 1.3D+00, -3.1D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587332 5 Li s 61 0.436001 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773610D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587358 6 Li s 90 0.435475 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.748554D+00 - MO Center= -9.8D-01, -1.6D+00, -9.8D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588040 1 Li s 2 0.431661 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.563767D-01 - MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247034 3 H s 148 0.246594 8 H s - 42 0.192587 3 H s 149 0.193414 8 H s - 40 0.181909 3 H s 147 0.182241 8 H s - 14 -0.166669 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.902166D-01 - MO Center= 5.7D-02, -1.2D+00, 3.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.257087 4 H s 32 0.254890 2 H s - 94 0.238132 6 Li s 6 0.196486 1 Li s - 51 0.167723 4 H s 31 0.166560 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.601278D-01 - MO Center= 4.5D-02, -1.3D+00, 4.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.310653 2 H s 52 -0.309495 4 H s - 31 0.188213 2 H s 51 -0.187288 4 H s - 123 0.164754 7 Li s 65 -0.163638 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676295D-01 - MO Center= -1.5D+00, -5.5D-01, -1.5D+00, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.345249 1 Li s 14 0.333328 1 Li s - 102 -0.332227 6 Li s 123 0.233553 7 Li s - 65 0.229088 5 Li s 6 0.203258 1 Li s - 98 -0.197001 6 Li s 94 -0.153668 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.439149D-01 - MO Center= -1.4D+00, -1.1D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.522544 5 Li s 131 -0.521582 7 Li s - 65 0.323348 5 Li s 123 -0.324950 7 Li s - 69 0.318921 5 Li s 127 -0.317655 7 Li s - 124 0.155383 7 Li px 68 -0.153037 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.299109D-01 - MO Center= 7.2D-01, -3.7D-01, 6.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.693894 6 Li s 69 0.299770 5 Li s - 127 0.293916 7 Li s 94 0.272318 6 Li s - 6 -0.232353 1 Li s 131 -0.227320 7 Li s - 73 -0.221714 5 Li s 98 0.189501 6 Li s - 99 0.171407 6 Li px 101 0.167544 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.215112D-01 - MO Center= -2.0D-01, -2.3D+00, -2.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.225984 1 Li s 73 -1.079270 5 Li s - 131 -1.078593 7 Li s 98 0.429221 6 Li s - 16 0.271754 1 Li py 10 0.249658 1 Li s - 33 -0.202180 2 H s 53 -0.198702 4 H s - 76 -0.191962 5 Li pz 132 -0.189919 7 Li px - - Vector 12 Occ=0.000000D+00 E=-1.146028D-01 - MO Center= 3.4D-01, -7.3D-01, 3.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.474501 6 Li s 14 -0.781940 1 Li s - 73 -0.369288 5 Li s 131 -0.363848 7 Li s - 99 0.277185 6 Li px 101 0.273729 6 Li pz - 94 0.248680 6 Li s 10 0.225695 1 Li s - 15 -0.195769 1 Li px 103 -0.195175 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.113593D-01 - MO Center= 2.2D-01, -2.2D-01, 2.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.017928 5 Li s 131 -2.010077 7 Li s - 17 0.634361 1 Li pz 15 -0.628112 1 Li px - 53 -0.446482 4 H s 33 0.441018 2 H s - 70 0.339892 5 Li px 130 -0.338721 7 Li pz - 76 0.314327 5 Li pz 132 -0.310049 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.387194D-02 - MO Center= -6.4D-01, -1.5D+00, -6.0D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.433769 5 Li py 129 -0.435657 7 Li py - 73 0.235799 5 Li s 53 0.228262 4 H s - 33 -0.223285 2 H s 131 -0.224074 7 Li s - 15 -0.207245 1 Li px 99 -0.198906 6 Li px - 101 0.199868 6 Li pz 17 0.195324 1 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.243955D-02 - MO Center= 6.5D-01, -5.2D-01, 6.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.527809 6 Li s 14 2.310489 1 Li s - 43 0.630480 3 H s 150 -0.632643 8 H s - 100 -0.585149 6 Li py 104 -0.494768 6 Li py - 17 0.421502 1 Li pz 15 0.419218 1 Li px - 103 0.399842 6 Li px 105 0.391848 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.237203D-02 - MO Center= -1.0D-01, 2.1D-01, -1.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.594615 6 Li s 14 -0.463830 1 Li s - 131 -0.440263 7 Li s 73 -0.432526 5 Li s - 10 -0.410748 1 Li s 150 -0.365569 8 H s - 12 0.348748 1 Li py 16 0.349409 1 Li py - 53 0.345517 4 H s 33 0.340537 2 H s - - Vector 17 Occ=0.000000D+00 E=-7.893452D-02 - MO Center= -4.2D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.874405 2 H s 53 0.849874 4 H s - 69 -0.804332 5 Li s 127 -0.801865 7 Li s - 73 0.610500 5 Li s 14 -0.602545 1 Li s - 131 0.578191 7 Li s 128 -0.563088 7 Li px - 16 -0.554472 1 Li py 72 -0.549701 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.522017D-02 - MO Center= 7.5D-01, -9.2D-01, 7.0D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.412630 4 H s 33 1.389849 2 H s - 101 -0.767955 6 Li pz 99 0.752768 6 Li px - 105 -0.635903 6 Li pz 103 0.616968 6 Li px - 72 0.540239 5 Li pz 128 -0.515452 7 Li px - 69 0.481827 5 Li s 130 0.449636 7 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.174345D-02 - MO Center= -8.4D-01, -1.6D+00, -8.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.884018 1 Li s 102 -6.084426 6 Li s - 73 -2.217075 5 Li s 131 -2.205290 7 Li s - 103 0.879924 6 Li px 105 0.872163 6 Li pz - 98 0.863512 6 Li s 16 0.801403 1 Li py - 10 -0.743678 1 Li s 15 0.732129 1 Li px - - Vector 20 Occ=0.000000D+00 E=-7.014044D-02 - MO Center= -1.3D+00, 1.8D-01, -1.3D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.139051 1 Li s 73 -4.654900 5 Li s - 131 -4.654399 7 Li s 102 3.170025 6 Li s - 43 -0.896486 3 H s 76 -0.878100 5 Li pz - 104 0.880280 6 Li py 132 -0.868337 7 Li px - 150 0.810312 8 H s 98 0.777854 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.642341D-02 - MO Center= 5.5D-01, -1.7D+00, 4.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.907105 6 Li s 98 -0.844091 6 Li s - 150 0.757898 8 H s 104 0.667474 6 Li py - 43 -0.633819 3 H s 11 0.626581 1 Li px - 13 0.623343 1 Li pz 76 -0.580547 5 Li pz - 132 -0.580563 7 Li px 131 -0.545500 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.536446D-02 - MO Center= -2.5D+00, 1.1D+00, -2.4D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.187021 5 Li s 131 -2.136390 7 Li s - 69 -1.413674 5 Li s 127 1.418433 7 Li s - 74 -0.765050 5 Li px 134 0.765460 7 Li pz - 53 0.327103 4 H s 33 -0.314416 2 H s - 75 0.284424 5 Li py 133 -0.282658 7 Li py - - Vector 23 Occ=0.000000D+00 E=-6.330401D-02 - MO Center= 1.6D-01, 7.4D-01, 2.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.298266 6 Li pz 103 -1.267397 6 Li px - 17 -1.164466 1 Li pz 15 1.153031 1 Li px - 132 -1.072814 7 Li px 76 1.063506 5 Li pz - 131 -1.058405 7 Li s 73 1.047561 5 Li s - 74 0.794743 5 Li px 134 -0.786406 7 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.998962D-02 - MO Center= -9.4D-01, 9.0D-01, -9.9D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.429283 1 Li s 73 -7.522381 5 Li s - 131 -7.490777 7 Li s 10 3.886547 1 Li s - 76 -1.970830 5 Li pz 132 -1.937221 7 Li px - 134 1.689343 7 Li pz 74 1.668790 5 Li px - 102 1.634755 6 Li s 16 1.476940 1 Li py - - Vector 25 Occ=0.000000D+00 E=-5.771208D-02 - MO Center= 1.0D-01, -1.7D+00, 8.3D-02, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.923125 1 Li s 73 -8.096366 5 Li s - 131 -8.108465 7 Li s 102 5.115872 6 Li s - 16 1.960797 1 Li py 134 1.630077 7 Li pz - 15 -1.593729 1 Li px 74 1.598862 5 Li px - 17 -1.522573 1 Li pz 76 -1.039355 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.519712D-02 - MO Center= 4.9D-02, -5.3D-01, 6.2D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.153922 6 Li s 14 -11.960927 1 Li s - 131 -5.004481 7 Li s 73 -4.946370 5 Li s - 103 -4.049571 6 Li px 105 -4.002239 6 Li pz - 15 -3.445791 1 Li px 17 -3.339324 1 Li pz - 10 -3.088699 1 Li s 98 2.537159 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.346522D-02 - MO Center= -1.1D+00, -3.2D+00, -1.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.658983 5 Li s 131 -5.458252 7 Li s - 17 5.251477 1 Li pz 15 -5.119774 1 Li px - 103 1.651509 6 Li px 105 -1.616047 6 Li pz - 74 -0.867843 5 Li px 134 0.822088 7 Li pz - 72 -0.702432 5 Li pz 128 0.703936 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.949080D-02 - MO Center= -1.4D-01, -1.4D+00, -9.3D-02, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.697595 1 Li pz 15 2.660564 1 Li px - 73 -1.865547 5 Li s 131 1.857252 7 Li s - 133 -1.472914 7 Li py 75 1.430260 5 Li py - 76 0.967355 5 Li pz 132 -0.941403 7 Li px - 105 0.661621 6 Li pz 103 -0.636691 6 Li px - - Vector 29 Occ=0.000000D+00 E=-4.782344D-02 - MO Center= -1.1D-01, -1.2D+00, -1.3D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.154620 6 Li s 73 -5.227422 5 Li s - 131 -5.024382 7 Li s 14 2.095295 1 Li s - 132 -1.842053 7 Li px 76 -1.817978 5 Li pz - 98 1.294453 6 Li s 103 -1.278942 6 Li px - 105 -1.252771 6 Li pz 75 1.063352 5 Li py - - Vector 30 Occ=0.000000D+00 E=-4.488911D-02 - MO Center= -8.1D-01, -2.4D+00, -8.2D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.263769 1 Li s 102 -10.076673 6 Li s - 131 -8.227710 7 Li s 73 -8.160316 5 Li s - 16 5.244167 1 Li py 17 3.551144 1 Li pz - 15 3.522261 1 Li px 10 1.689548 1 Li s - 76 -1.665626 5 Li pz 103 1.656492 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.805276D-02 - MO Center= -4.9D-01, -1.4D+00, -4.6D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.133736 5 Li s 131 -37.843165 7 Li s - 17 14.644272 1 Li pz 15 -14.463590 1 Li px - 134 5.770008 7 Li pz 74 -5.719890 5 Li px - 75 -5.095017 5 Li py 133 5.033535 7 Li py - 76 4.144935 5 Li pz 132 -4.015190 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.654637D-02 - MO Center= 3.3D-01, -1.8D+00, 3.3D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.939276 6 Li s 131 -9.435262 7 Li s - 73 -8.250084 5 Li s 14 4.589827 1 Li s - 132 -3.324074 7 Li px 76 -3.172543 5 Li pz - 104 2.856815 6 Li py 10 1.928215 1 Li s - 103 -1.858799 6 Li px 105 -1.809013 6 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.290350D-02 - MO Center= 1.5D+00, -1.6D+00, 1.8D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.087073 6 Li px 73 -4.003260 5 Li s - 105 -3.972641 6 Li pz 14 3.653722 1 Li s - 134 2.566291 7 Li pz 74 -1.974205 5 Li px - 76 -1.401699 5 Li pz 17 1.303530 1 Li pz - 101 1.166014 6 Li pz 131 1.146537 7 Li s - - Vector 34 Occ=0.000000D+00 E=-3.269809D-02 - MO Center= -8.0D-01, -1.1D+00, -1.0D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.459420 1 Li s 131 -28.129311 7 Li s - 73 -27.381100 5 Li s 102 -8.530719 6 Li s - 16 7.836010 1 Li py 74 5.869049 5 Li px - 134 5.766079 7 Li pz 132 -3.716777 7 Li px - 76 -3.587806 5 Li pz 133 2.684396 7 Li py - - Vector 35 Occ=0.000000D+00 E=-2.755504D-02 - MO Center= -5.7D-01, -9.1D-01, -2.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 51.199223 1 Li s 102 -40.471141 6 Li s - 73 -16.035791 5 Li s 15 10.791540 1 Li px - 103 8.192039 6 Li px 105 6.131291 6 Li pz - 131 5.706613 7 Li s 17 5.026761 1 Li pz - 76 -3.010046 5 Li pz 16 1.975443 1 Li py - - Vector 36 Occ=0.000000D+00 E=-2.740539D-02 - MO Center= -1.2D+00, 4.6D-01, -1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 30.190254 7 Li s 73 -26.827960 5 Li s - 14 -19.000858 1 Li s 102 15.493859 6 Li s - 17 -10.353076 1 Li pz 132 6.246354 7 Li px - 76 -5.847190 5 Li pz 105 -5.390296 6 Li pz - 15 4.268769 1 Li px 133 -3.515265 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.400582D-02 - MO Center= 6.1D-01, 2.3D-02, 5.1D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.074519 1 Li s 10 10.621524 1 Li s - 131 -7.416762 7 Li s 73 -7.102271 5 Li s - 98 -4.938236 6 Li s 69 -4.462506 5 Li s - 127 -4.392309 7 Li s 16 2.720033 1 Li py - 12 2.511611 1 Li py 130 1.945885 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.232146D-02 - MO Center= -3.1D-01, -7.2D-01, -3.4D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.737001 6 Li s 73 -15.925176 5 Li s - 131 -15.514064 7 Li s 14 7.436512 1 Li s - 10 -5.722561 1 Li s 103 -4.948535 6 Li px - 105 -4.843524 6 Li pz 76 -3.783363 5 Li pz - 132 -3.722041 7 Li px 33 2.868399 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.895908D-02 - MO Center= 3.5D-01, -2.6D-01, 3.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.647098 6 Li s 14 -11.423952 1 Li s - 98 6.527192 6 Li s 73 -3.664534 5 Li s - 131 -3.050309 7 Li s 99 -2.822308 6 Li px - 33 -2.777859 2 H s 43 2.782016 3 H s - 53 -2.752697 4 H s 101 -2.748490 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.796380D-02 - MO Center= -4.3D-01, 1.3D+00, -4.1D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.516011 5 Li s 131 -19.583794 7 Li s - 17 8.681087 1 Li pz 15 -8.571536 1 Li px - 69 -5.890015 5 Li s 127 5.899217 7 Li s - 13 -4.110048 1 Li pz 11 4.001094 1 Li px - 75 -3.590412 5 Li py 133 3.571906 7 Li py - - Vector 41 Occ=0.000000D+00 E=-1.620506D-02 - MO Center= 8.6D-01, 9.5D-01, 8.6D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.848580 1 Li s 102 -19.724637 6 Li s - 73 -11.416076 5 Li s 131 -11.380211 7 Li s - 16 5.542931 1 Li py 103 3.331085 6 Li px - 98 -3.309309 6 Li s 105 3.295446 6 Li pz - 74 3.204896 5 Li px 134 3.212962 7 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.833055D-03 - MO Center= -3.6D-01, -1.9D+00, -3.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.629965 7 Li s 73 18.476739 5 Li s - 17 9.406141 1 Li pz 15 -9.172141 1 Li px - 133 3.019945 7 Li py 75 -2.988135 5 Li py - 134 2.224836 7 Li pz 74 -2.174165 5 Li px - 33 -1.822337 2 H s 53 1.824384 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.729967D-03 - MO Center= -3.2D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.520144 1 Li s 102 -5.787759 6 Li s - 69 3.761185 5 Li s 127 3.764173 7 Li s - 10 -3.305922 1 Li s 128 1.816479 7 Li px - 72 1.764219 5 Li pz 33 -1.642978 2 H s - 53 -1.643168 4 H s 73 -1.619572 5 Li s - - Vector 44 Occ=0.000000D+00 E= 7.980496D-03 - MO Center= 3.8D-01, -1.9D+00, 3.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.605721 1 Li s 73 -18.494931 5 Li s - 131 -18.245653 7 Li s 102 10.956931 6 Li s - 98 -7.855585 6 Li s 10 5.859419 1 Li s - 16 4.266503 1 Li py 76 -3.740634 5 Li pz - 132 -3.688736 7 Li px 69 -3.349088 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.253896D-02 - MO Center= -9.6D-01, -1.6D+00, -1.0D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.380561 1 Li px 69 -1.367913 5 Li s - 15 -1.304086 1 Li px 13 -1.214986 1 Li pz - 105 -1.142597 6 Li pz 72 -1.129882 5 Li pz - 14 -1.038328 1 Li s 17 1.023901 1 Li pz - 128 1.027545 7 Li px 127 1.020206 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.337601D-02 - MO Center= 1.3D-01, 8.3D-01, 1.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.617003 1 Li s 102 -10.863922 6 Li s - 10 -7.637441 1 Li s 73 -7.022346 5 Li s - 131 -6.604927 7 Li s 98 4.079514 6 Li s - 69 3.034481 5 Li s 127 3.033244 7 Li s - 15 2.661094 1 Li px 17 2.601135 1 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.833890D-02 - MO Center= -2.4D-01, -1.6D+00, -2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.458515 7 Li s 73 13.290645 5 Li s - 53 6.670406 4 H s 33 -6.624739 2 H s - 17 3.000003 1 Li pz 15 -2.896103 1 Li px - 69 -2.590114 5 Li s 127 2.569460 7 Li s - 132 -2.509374 7 Li px 76 2.473772 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.069986D-02 - MO Center= -1.2D+00, -7.4D-01, -1.2D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.075354 1 Li s 131 -8.180322 7 Li s - 73 -8.116592 5 Li s 16 3.609823 1 Li py - 10 -3.394586 1 Li s 15 3.130989 1 Li px - 17 3.135366 1 Li pz 102 -2.983256 6 Li s - 98 -2.630398 6 Li s 76 -2.116224 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.658386D-02 - MO Center= -6.6D-02, -8.4D-01, -1.6D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.165825 5 Li s 131 -4.121012 7 Li s - 103 -2.151623 6 Li px 105 2.137401 6 Li pz - 101 -1.945469 6 Li pz 99 1.917560 6 Li px - 127 1.661620 7 Li s 69 -1.590347 5 Li s - 132 -1.322837 7 Li px 76 1.304272 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.795352D-02 - MO Center= 1.9D-02, -8.8D-01, 2.2D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -23.806242 6 Li s 14 21.858506 1 Li s - 98 9.864249 6 Li s 103 3.815378 6 Li px - 69 -3.793847 5 Li s 105 3.767919 6 Li pz - 127 -3.745086 7 Li s 15 3.338273 1 Li px - 17 3.265727 1 Li pz 10 -2.621197 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.339812D-02 - MO Center= -3.7D-01, -7.5D-01, -3.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.338483 6 Li s 131 -4.082409 7 Li s - 73 -3.423593 5 Li s 10 -3.250434 1 Li s - 98 2.839042 6 Li s 53 2.391627 4 H s - 33 2.368060 2 H s 100 1.991443 6 Li py - 43 1.861617 3 H s 72 -1.636209 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.791431D-02 - MO Center= -7.1D-01, -3.4D-01, -7.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.368531 5 Li s 131 -28.047511 7 Li s - 17 9.222097 1 Li pz 15 -9.105081 1 Li px - 69 -4.320491 5 Li s 127 4.334661 7 Li s - 76 3.933187 5 Li pz 132 -3.861132 7 Li px - 74 -3.752849 5 Li px 134 3.757840 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.094577D-02 - MO Center= -3.9D-01, -1.9D+00, -3.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.911048 1 Li s 102 -14.370179 6 Li s - 131 -13.574711 7 Li s 73 -13.166894 5 Li s - 33 4.758291 2 H s 53 4.740527 4 H s - 16 3.692879 1 Li py 98 -3.540703 6 Li s - 10 -3.504957 1 Li s 17 2.965363 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.139099D-02 - MO Center= -5.3D-01, -1.6D+00, -5.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.402984 1 Li s 73 -12.336522 5 Li s - 131 -12.296669 7 Li s 10 -11.178263 1 Li s - 69 4.935523 5 Li s 127 4.895625 7 Li s - 53 -4.538267 4 H s 33 -4.477914 2 H s - 102 -3.912291 6 Li s 98 3.432878 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.435607D-02 - MO Center= -8.2D-01, -6.8D-01, -8.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -6.804252 6 Li s 10 6.272016 1 Li s - 98 4.325895 6 Li s 127 -3.789417 7 Li s - 12 3.333238 1 Li py 69 -3.329180 5 Li s - 131 2.926384 7 Li s 53 -2.700189 4 H s - 33 -2.320321 2 H s 14 2.243365 1 Li s - - Vector 56 Occ=0.000000D+00 E= 5.754373D-02 - MO Center= 4.8D-02, -4.2D-01, 4.8D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.182943 5 Li s 131 -12.002656 7 Li s - 69 -4.675149 5 Li s 33 -4.625353 2 H s - 127 4.358202 7 Li s 53 4.238776 4 H s - 17 3.213606 1 Li pz 15 -3.027519 1 Li px - 76 2.560014 5 Li pz 132 -2.518413 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.570842D-02 - MO Center= -4.8D-01, -9.2D-01, -5.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.982535 1 Li s 102 -10.689412 6 Li s - 53 -6.476975 4 H s 33 -6.444081 2 H s - 10 5.263865 1 Li s 11 2.707137 1 Li px - 13 2.526824 1 Li pz 127 1.964442 7 Li s - 103 1.923499 6 Li px 105 1.866302 6 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.745277D-02 - MO Center= 2.7D-01, 2.8D+00, 2.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.325728 6 Li s 14 -7.370158 1 Li s - 150 -5.123418 8 H s 43 5.040867 3 H s - 73 -4.528099 5 Li s 131 -4.407705 7 Li s - 33 -3.650412 2 H s 53 -3.636322 4 H s - 42 -2.618637 3 H s 103 -2.522373 6 Li px - - Vector 59 Occ=0.000000D+00 E= 7.917047D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.223320 5 Li s 131 -6.031046 7 Li s - 69 -5.207689 5 Li s 127 5.158289 7 Li s - 13 -3.913182 1 Li pz 11 3.738760 1 Li px - 17 3.218166 1 Li pz 15 -3.171570 1 Li px - 130 -1.835762 7 Li pz 70 1.798119 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.227632D-02 - MO Center= 2.2D-01, -7.6D-01, 1.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.781162 1 Li s 98 -6.917531 6 Li s - 10 5.453183 1 Li s 131 -5.319346 7 Li s - 73 -5.255311 5 Li s 69 -3.028520 5 Li s - 127 -2.923926 7 Li s 53 2.883850 4 H s - 33 2.844770 2 H s 99 2.136712 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.156443D-01 - MO Center= -6.3D-01, -5.2D-01, -6.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.534858 5 Li s 131 -1.532154 7 Li s - 52 0.860209 4 H s 32 -0.853644 2 H s - 53 -0.767870 4 H s 33 0.675661 2 H s - 13 -0.649287 1 Li pz 11 0.631578 1 Li px - 15 -0.551642 1 Li px 17 0.528035 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.196349D-01 - MO Center= -2.5D-01, -9.3D-01, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.002124 1 Li s 102 -3.199016 6 Li s - 33 2.140331 2 H s 53 2.081637 4 H s - 69 -1.353836 5 Li s 127 -1.348820 7 Li s - 94 -0.919688 6 Li s 15 0.821577 1 Li px - 17 0.825639 1 Li pz 12 0.710226 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.276805D-01 - MO Center= -5.6D-03, -9.8D-01, -6.3D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.815074 4 H s 33 4.774935 2 H s - 13 -1.336264 1 Li pz 11 1.319261 1 Li px - 32 -0.934909 2 H s 52 0.911104 4 H s - 73 -0.768649 5 Li s 131 0.737133 7 Li s - 116 0.592453 6 Li dyz 9 0.588669 1 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.439508D-01 - MO Center= -5.7D-01, -8.9D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.132646 1 Li s 98 -2.071683 6 Li s - 33 1.627501 2 H s 69 -1.612089 5 Li s - 127 -1.605709 7 Li s 53 1.570946 4 H s - 14 -1.520351 1 Li s 6 -0.927038 1 Li s - 73 0.839842 5 Li s 131 0.823193 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.634708D-01 - MO Center= -6.8D-01, -5.3D-01, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.304721 5 Li s 131 -3.287147 7 Li s - 33 -2.678598 2 H s 53 2.680481 4 H s - 17 1.477914 1 Li pz 15 -1.455464 1 Li px - 85 -0.879398 5 Li dxz 143 0.879042 7 Li dxz - 65 -0.733867 5 Li s 123 0.727243 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.701335D-01 - MO Center= -4.2D-01, -6.9D-01, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.642617 1 Li s 98 -3.923567 6 Li s - 53 2.654680 4 H s 33 2.624305 2 H s - 127 -2.122293 7 Li s 69 -2.110435 5 Li s - 14 1.823070 1 Li s 12 1.503955 1 Li py - 73 -1.422792 5 Li s 131 -1.357182 7 Li s - - Vector 67 Occ=0.000000D+00 E= 1.729905D-01 - MO Center= 8.1D-02, -8.4D-01, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.365219 7 Li s 73 1.277183 5 Li s - 116 -0.908849 6 Li dyz 113 0.884569 6 Li dxy - 142 0.793568 7 Li dxy 87 -0.766755 5 Li dyz - 145 0.722613 7 Li dyz 17 0.693606 1 Li pz - 15 -0.682272 1 Li px 84 -0.671981 5 Li dxy - - Vector 68 Occ=0.000000D+00 E= 2.020881D-01 - MO Center= 1.5D-01, -9.5D-01, 1.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.167113 6 Li s 10 3.714571 1 Li s - 98 -3.333231 6 Li s 33 2.560610 2 H s - 53 2.570690 4 H s 73 -2.210661 5 Li s - 131 -2.180843 7 Li s 69 -1.588998 5 Li s - 127 -1.542991 7 Li s 114 1.001038 6 Li dxz - - Vector 69 Occ=0.000000D+00 E= 2.101151D-01 - MO Center= -3.9D-02, -1.1D+00, -2.8D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.046969 1 Li s 33 3.319522 2 H s - 53 3.313288 4 H s 102 -2.817890 6 Li s - 69 -2.567099 5 Li s 127 -2.578461 7 Li s - 73 -1.849591 5 Li s 131 -1.841903 7 Li s - 114 1.393725 6 Li dxz 94 -1.097228 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.200365D-01 - MO Center= -4.3D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.622459 4 H s 131 -2.096588 7 Li s - 33 -2.059235 2 H s 73 1.627415 5 Li s - 17 1.395595 1 Li pz 69 1.312603 5 Li s - 15 -1.247240 1 Li px 145 -1.014300 7 Li dyz - 84 0.994310 5 Li dxy 101 0.994540 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.211735D-01 - MO Center= 1.5D-01, -1.0D+00, 1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.134879 6 Li s 14 -4.211486 1 Li s - 33 -2.362814 2 H s 10 2.296213 1 Li s - 73 2.252427 5 Li s 53 -1.978735 4 H s - 127 -1.963809 7 Li s 131 1.939546 7 Li s - 69 -1.685836 5 Li s 99 -1.519163 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.446534D-01 - MO Center= -1.2D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.903496 2 H s 53 -2.757005 4 H s - 73 -2.169689 5 Li s 131 2.074292 7 Li s - 32 2.044523 2 H s 52 -2.006465 4 H s - 69 1.900815 5 Li s 127 -1.871491 7 Li s - 9 -1.159115 1 Li pz 7 1.140563 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.482991D-01 - MO Center= -2.0D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -4.443571 6 Li s 14 4.275227 1 Li s - 53 3.855423 4 H s 33 3.798691 2 H s - 102 -1.932307 6 Li s 6 -1.882760 1 Li s - 99 1.229166 6 Li px 101 1.203116 6 Li pz - 131 -1.125697 7 Li s 113 1.094479 6 Li dxy - - Vector 74 Occ=0.000000D+00 E= 2.603379D-01 - MO Center= -7.2D-01, -1.1D+00, -6.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.245827 1 Li dxx 29 -1.243850 1 Li dzz - 69 -1.013129 5 Li s 127 1.016641 7 Li s - 52 -0.986094 4 H s 32 0.964375 2 H s - 33 -0.886721 2 H s 53 0.844668 4 H s - 128 0.643648 7 Li px 72 -0.637614 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.822717D-01 - MO Center= -5.3D-01, -6.6D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.759082 1 Li s 102 -4.659228 6 Li s - 10 3.286013 1 Li s 73 -2.534420 5 Li s - 131 -2.503653 7 Li s 53 -2.303236 4 H s - 33 -2.280929 2 H s 12 1.283880 1 Li py - 25 1.062808 1 Li dxy 28 1.061091 1 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.871993D-01 - MO Center= 2.1D-01, -9.6D-01, 1.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.011836 1 Li s 131 -4.609437 7 Li s - 73 -4.459440 5 Li s 53 4.239538 4 H s - 33 4.171009 2 H s 52 4.061886 4 H s - 32 4.014589 2 H s 94 -3.792124 6 Li s - 10 -3.734091 1 Li s 95 2.540129 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.095926D-01 - MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.745548 1 Li s 102 -8.997188 6 Li s - 10 -6.451371 1 Li s 94 4.228664 6 Li s - 98 4.019985 6 Li s 6 -3.668820 1 Li s - 7 -3.294256 1 Li px 95 -3.292598 6 Li px - 9 -3.242836 1 Li pz 97 -3.115045 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.152001D-01 - MO Center= -8.8D-02, -1.0D+00, -1.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.241721 5 Li s 131 -7.102250 7 Li s - 32 -5.150839 2 H s 52 5.158550 4 H s - 33 -5.087507 2 H s 53 5.089415 4 H s - 65 -3.090236 5 Li s 68 -2.929767 5 Li pz - 123 2.933421 7 Li s 97 2.857655 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.418271D-01 - MO Center= 4.4D-02, -7.2D-01, 4.1D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.247229 6 Li s 26 3.051186 1 Li dxz - 131 -2.982037 7 Li s 10 -2.937265 1 Li s - 73 -2.939842 5 Li s 123 2.921722 7 Li s - 65 2.897808 5 Li s 127 2.453148 7 Li s - 69 2.423485 5 Li s 94 -2.433011 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.512879D-01 - MO Center= 1.2D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.296497 1 Li s 73 -3.755915 5 Li s - 131 -3.646424 7 Li s 102 -3.425860 6 Li s - 6 -2.428093 1 Li s 42 -1.646210 3 H s - 98 1.643597 6 Li s 149 -1.418325 8 H s - 65 1.405317 5 Li s 123 1.367172 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.581774D-01 - MO Center= -4.1D-01, -2.2D-01, -5.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.366423 5 Li s 131 -9.394204 7 Li s - 9 -3.518448 1 Li pz 7 3.409254 1 Li px - 17 2.687703 1 Li pz 15 -2.636118 1 Li px - 65 -2.595768 5 Li s 123 2.592583 7 Li s - 66 2.436983 5 Li px 126 -2.434141 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.645358D-01 - MO Center= -4.3D-01, 7.3D-02, -3.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.597848 1 Li s 10 -2.282709 1 Li s - 102 -2.248119 6 Li s 6 -2.193602 1 Li s - 123 -1.899517 7 Li s 65 -1.743603 5 Li s - 98 1.674337 6 Li s 27 1.181872 1 Li dyy - 144 1.033983 7 Li dyy 86 0.976758 5 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.714752D-01 - MO Center= -7.9D-01, -1.0D+00, -7.8D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.533567 5 Li s 127 -1.530246 7 Li s - 13 1.234718 1 Li pz 11 -1.222288 1 Li px - 28 1.105057 1 Li dyz 25 -1.093106 1 Li dxy - 85 -0.823204 5 Li dxz 143 0.802633 7 Li dxz - 130 0.751564 7 Li pz 70 -0.736440 5 Li px - - Vector 84 Occ=0.000000D+00 E= 3.824158D-01 - MO Center= -6.6D-01, -7.5D-01, 2.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.933153 1 Li s 102 -3.812072 6 Li s - 73 -2.528468 5 Li s 131 -2.276020 7 Li s - 32 1.821395 2 H s 52 1.467784 4 H s - 98 -1.135742 6 Li s 124 -1.080913 7 Li px - 68 -1.026679 5 Li pz 16 0.974957 1 Li py - - Vector 85 Occ=0.000000D+00 E= 3.829314D-01 - MO Center= 5.9D-01, -9.0D-01, -3.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.697282 1 Li s 102 -1.098147 6 Li s - 131 -1.063684 7 Li s 52 0.995192 4 H s - 33 0.867509 2 H s 66 -0.783577 5 Li px - 51 -0.625592 4 H s 53 -0.611802 4 H s - 97 0.564768 6 Li pz 7 -0.549433 1 Li px - - Vector 86 Occ=0.000000D+00 E= 3.930084D-01 - MO Center= -3.1D-01, -1.8D-01, -2.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.168938 5 Li s 9 1.861896 1 Li pz - 131 -1.821411 7 Li s 146 -1.392810 7 Li dzz - 123 1.377382 7 Li s 65 -1.363633 5 Li s - 7 -1.280587 1 Li px 83 1.283050 5 Li dxx - 14 -1.250298 1 Li s 66 -1.230494 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.936581D-01 - MO Center= -3.2D-01, -1.3D+00, -3.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.173496 1 Li s 131 -3.775321 7 Li s - 73 -2.767391 5 Li s 94 -2.544920 6 Li s - 53 -2.087070 4 H s 117 1.967400 6 Li dzz - 112 1.867250 6 Li dxx 33 -1.843049 2 H s - 115 1.769555 6 Li dyy 7 -1.739465 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.033326D-01 - MO Center= -5.0D-01, -6.0D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.719777 1 Li s 53 -2.648795 4 H s - 33 -2.601349 2 H s 98 2.203482 6 Li s - 6 -1.310502 1 Li s 102 -1.257209 6 Li s - 67 -1.165958 5 Li py 125 -1.134368 7 Li py - 7 -1.038451 1 Li px 95 -1.024725 6 Li px - - Vector 89 Occ=0.000000D+00 E= 4.103220D-01 - MO Center= 5.4D-01, -9.3D-01, 5.6D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.119292 1 Li s 102 -3.857286 6 Li s - 96 1.528430 6 Li py 10 -1.099857 1 Li s - 73 -1.075173 5 Li s 92 -1.068510 6 Li py - 131 -1.025803 7 Li s 53 1.004844 4 H s - 100 -0.964112 6 Li py 33 0.945360 2 H s - - Vector 90 Occ=0.000000D+00 E= 4.182042D-01 - MO Center= -8.4D-01, -9.0D-01, -8.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.929132 1 Li pz 7 2.900043 1 Li px - 33 -2.369202 2 H s 53 2.307213 4 H s - 131 2.246467 7 Li s 73 -2.198485 5 Li s - 83 -1.917854 5 Li dxx 146 1.922999 7 Li dzz - 13 1.818010 1 Li pz 11 -1.799635 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.258774D-01 - MO Center= -1.0D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.970205 1 Li s 26 -4.290787 1 Li dxz - 7 -3.283399 1 Li px 9 -3.252940 1 Li pz - 95 -3.049977 6 Li px 97 -2.985523 6 Li pz - 114 2.688542 6 Li dxz 6 -2.671235 1 Li s - 73 -2.561104 5 Li s 131 -2.556360 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.465713D-01 - MO Center= -6.7D-01, -1.6D+00, -5.5D-01, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.340289 1 Li s 32 -3.584431 2 H s - 131 -3.487324 7 Li s 102 -3.332562 6 Li s - 73 -3.245675 5 Li s 52 -2.520090 4 H s - 6 -2.123956 1 Li s 8 -1.763600 1 Li py - 9 1.719648 1 Li pz 10 -1.512637 1 Li s - - Vector 93 Occ=0.000000D+00 E= 4.484676D-01 - MO Center= 7.5D-02, -8.1D-01, -5.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.337601 4 H s 32 -3.630815 2 H s - 7 -3.392097 1 Li px 9 3.111942 1 Li pz - 97 2.282273 6 Li pz 95 -2.264964 6 Li px - 127 1.671236 7 Li s 69 -1.615089 5 Li s - 28 1.534815 1 Li dyz 11 1.493520 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.603801D-01 - MO Center= -5.5D-01, -1.3D+00, -5.8D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.294583 4 H s 32 4.099684 2 H s - 14 1.825420 1 Li s 68 -1.684069 5 Li pz - 124 -1.666312 7 Li px 97 1.642762 6 Li pz - 95 1.594522 6 Li px 67 1.578661 5 Li py - 117 -1.557177 6 Li dzz 125 1.543499 7 Li py - - Vector 95 Occ=0.000000D+00 E= 4.710645D-01 - MO Center= 3.4D-01, 2.8D+00, 3.5D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.705198 7 Li s 73 2.690373 5 Li s - 52 -2.101910 4 H s 32 2.019608 2 H s - 127 1.638475 7 Li s 69 -1.627312 5 Li s - 9 -1.478371 1 Li pz 7 1.462305 1 Li px - 97 -0.793810 6 Li pz 95 0.753600 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.727643D-01 - MO Center= -2.5D-01, 2.2D-01, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.468218 1 Li dxx 29 3.474124 1 Li dzz - 6 -2.477627 1 Li s 98 2.327949 6 Li s - 10 -2.192514 1 Li s 27 2.146157 1 Li dyy - 7 1.834844 1 Li px 95 1.821328 6 Li px - 97 1.807189 6 Li pz 9 1.793380 1 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.926424D-01 - MO Center= -2.4D-02, -1.2D+00, -7.9D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.392747 2 H s 52 -4.293584 4 H s - 68 2.065124 5 Li pz 124 -2.055574 7 Li px - 33 -1.785383 2 H s 88 1.743700 5 Li dzz - 141 -1.745269 7 Li dxx 53 1.696480 4 H s - 87 -1.300655 5 Li dyz 142 1.292746 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.112742D-01 - MO Center= 3.9D-02, 1.3D+00, 4.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.652356 6 Li s 53 -2.907858 4 H s - 33 -2.893027 2 H s 24 -2.501027 1 Li dxx - 29 -2.510398 1 Li dzz 102 -2.098250 6 Li s - 8 -2.053533 1 Li py 27 -1.630620 1 Li dyy - 73 1.368689 5 Li s 9 -1.357601 1 Li pz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781922D+00 - MO Center= -2.8D+00, -3.3D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586863 7 Li s 119 0.437408 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781647D+00 - MO Center= 1.3D+00, -3.1D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586857 5 Li s 61 0.437418 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773355D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587247 6 Li s 90 0.435546 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.748330D+00 - MO Center= -9.8D-01, -1.6D+00, -9.8D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587233 1 Li s 2 0.433665 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.564491D-01 - MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246493 3 H s 148 0.245727 8 H s - 42 0.193954 3 H s 149 0.188784 8 H s - 40 0.181936 3 H s 147 0.181699 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.870377D-01 - MO Center= 1.0D-01, -1.3D+00, 7.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.291197 4 H s 32 0.288789 2 H s - 94 0.196866 6 Li s 6 0.182151 1 Li s - 51 0.168951 4 H s 31 0.167525 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.581572D-01 - MO Center= 8.2D-02, -1.3D+00, 8.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.321791 2 H s 52 -0.319393 4 H s - 31 0.189681 2 H s 51 -0.188547 4 H s - 65 -0.161952 5 Li s 123 0.162176 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595333D-01 - MO Center= -1.1D+00, 6.3D-02, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.434769 5 Li s 123 0.426594 7 Li s - 69 0.401589 5 Li s 127 0.391302 7 Li s - 14 0.294579 1 Li s 102 -0.275185 6 Li s - 98 -0.208736 6 Li s 68 -0.179899 5 Li pz - 124 -0.175972 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.554054D-01 - MO Center= -1.0D+00, 1.7D-01, -9.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.466039 5 Li s 131 -0.466063 7 Li s - 123 -0.437585 7 Li s 65 0.428398 5 Li s - 127 -0.394778 7 Li s 69 0.389342 5 Li s - 33 0.201152 2 H s 53 -0.199500 4 H s - 124 0.200232 7 Li px 68 -0.197019 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.458547D-01 - MO Center= 2.0D+00, -1.3D+00, 1.9D+00, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.672029 6 Li s 94 0.328497 6 Li s - 102 0.326672 6 Li s 53 -0.174521 4 H s - 33 -0.172920 2 H s 6 -0.168315 1 Li s - 95 0.157355 6 Li px 97 0.153492 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.287342D-01 - MO Center= -7.9D-01, -2.3D+00, -8.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.218502 1 Li s 10 0.651789 1 Li s - 102 -0.442387 6 Li s 73 -0.349624 5 Li s - 131 -0.346080 7 Li s 33 -0.322253 2 H s - 53 -0.323209 4 H s 98 0.231137 6 Li s - 6 0.217873 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.144842D-01 - MO Center= -5.0D-01, -7.0D-01, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.775443 1 Li s 70 0.274627 5 Li px - 130 0.271080 7 Li pz 73 -0.254172 5 Li s - 131 -0.248558 7 Li s 100 -0.208246 6 Li py - 102 -0.194542 6 Li s 71 -0.170047 5 Li py - 129 -0.167924 7 Li py 99 -0.166257 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.068932D-01 - MO Center= -1.1D-01, -3.9D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.717236 5 Li s 131 -1.720831 7 Li s - 17 0.600018 1 Li pz 15 -0.588437 1 Li px - 53 -0.584069 4 H s 33 0.580529 2 H s - 101 -0.328765 6 Li pz 99 0.321771 6 Li px - 72 0.300941 5 Li pz 128 -0.299518 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.914137D-02 - MO Center= -1.8D-01, -1.3D+00, -1.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 -0.437574 5 Li py 129 0.434962 7 Li py - 33 0.405346 2 H s 53 -0.404830 4 H s - 99 0.330935 6 Li px 101 -0.332115 6 Li pz - 70 0.243906 5 Li px 130 -0.242817 7 Li pz - 73 0.193633 5 Li s 131 -0.184294 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.760469D-02 - MO Center= 6.7D-01, -4.0D-01, 6.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.073887 6 Li s 14 -1.329450 1 Li s - 43 -0.884225 3 H s 150 0.779824 8 H s - 100 0.753118 6 Li py 103 -0.337911 6 Li px - 105 -0.328797 6 Li pz 131 -0.305446 7 Li s - 104 0.299858 6 Li py 73 -0.290417 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.803966D-02 - MO Center= -2.0D-01, -1.8D-01, -1.8D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.889593 6 Li s 14 1.794934 1 Li s - 12 0.598991 1 Li py 33 0.547575 2 H s - 53 0.545362 4 H s 72 -0.447990 5 Li pz - 128 -0.446157 7 Li px 103 0.438095 6 Li px - 105 0.429831 6 Li pz 69 -0.367895 5 Li s - - Vector 17 Occ=0.000000D+00 E=-7.442115D-02 - MO Center= 4.8D-01, -1.0D+00, 4.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061374 2 H s 53 -1.059142 4 H s - 101 -0.873800 6 Li pz 99 0.852409 6 Li px - 131 -0.784727 7 Li s 73 0.772383 5 Li s - 70 -0.494453 5 Li px 130 0.491742 7 Li pz - 74 -0.360876 5 Li px 134 0.360832 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.351445D-02 - MO Center= 4.5D-01, -5.2D-01, 4.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.271775 6 Li s 73 -1.943638 5 Li s - 131 -1.899521 7 Li s 150 1.290240 8 H s - 10 1.236373 1 Li s 43 -1.064208 3 H s - 69 -0.992440 5 Li s 127 -0.987201 7 Li s - 104 0.716856 6 Li py 72 -0.673277 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.968019D-02 - MO Center= 9.2D-01, 1.3D+00, 8.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.541620 1 Li s 102 -5.104572 6 Li s - 73 -3.274440 5 Li s 131 -3.210766 7 Li s - 10 0.898675 1 Li s 16 0.880135 1 Li py - 103 0.769187 6 Li px 98 0.758504 6 Li s - 105 0.756022 6 Li pz 15 0.706224 1 Li px - - Vector 20 Occ=0.000000D+00 E=-6.584410D-02 - MO Center= -6.4D-03, 6.7D-01, -5.3D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.102358 6 Li s 73 -5.519448 5 Li s - 131 -5.452536 7 Li s 14 2.879520 1 Li s - 43 -1.762102 3 H s 150 1.349142 8 H s - 98 1.296068 6 Li s 76 -1.133540 5 Li pz - 105 -1.137215 6 Li pz 103 -1.123232 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.239562D-02 - MO Center= -8.0D-01, -3.2D+00, -8.2D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.511656 6 Li s 14 2.345907 1 Li s - 10 -1.316773 1 Li s 15 1.135845 1 Li px - 17 1.085170 1 Li pz 53 -1.038254 4 H s - 33 -1.029809 2 H s 73 0.651906 5 Li s - 98 0.586336 6 Li s 131 0.564827 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.111009D-02 - MO Center= 2.6D-01, 3.0D-01, 3.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.954537 7 Li s 73 2.719153 5 Li s - 132 -1.243743 7 Li px 103 -1.230796 6 Li px - 105 1.224134 6 Li pz 76 1.199688 5 Li pz - 17 -0.919192 1 Li pz 101 0.917236 6 Li pz - 99 -0.901735 6 Li px 15 0.872126 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.331482D-02 - MO Center= -1.3D+00, 8.7D-03, -1.4D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.834005 1 Li s 73 -3.738481 5 Li s - 131 -3.687831 7 Li s 102 3.299975 6 Li s - 98 1.489632 6 Li s 74 1.208642 5 Li px - 134 1.213563 7 Li pz 16 1.180215 1 Li py - 76 -0.963453 5 Li pz 132 -0.919497 7 Li px - - Vector 24 Occ=0.000000D+00 E=-5.217898D-02 - MO Center= 2.9D+00, -9.6D-01, 2.9D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.325194 1 Li s 102 -13.196279 6 Li s - 10 3.374986 1 Li s 103 3.005950 6 Li px - 105 2.945624 6 Li pz 98 -2.751490 6 Li s - 15 1.962045 1 Li px 17 1.953400 1 Li pz - 150 -1.470349 8 H s 43 1.408300 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.097173D-02 - MO Center= -1.7D+00, 7.6D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.007131 5 Li pz 132 -0.995877 7 Li px - 72 0.737875 5 Li pz 128 -0.731487 7 Li px - 17 -0.692259 1 Li pz 15 0.607181 1 Li px - 69 0.594764 5 Li s 127 -0.580464 7 Li s - 53 -0.571476 4 H s 33 0.555311 2 H s - - Vector 26 Occ=0.000000D+00 E=-4.711941D-02 - MO Center= -2.0D+00, -1.8D+00, -2.0D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.185812 1 Li s 102 -9.127298 6 Li s - 10 2.999274 1 Li s 17 2.172289 1 Li pz - 15 2.077216 1 Li px 131 -2.078167 7 Li s - 73 -1.868029 5 Li s 16 1.502425 1 Li py - 11 1.038737 1 Li px 13 1.040030 1 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.637197D-02 - MO Center= -1.2D+00, -2.6D+00, -1.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.681835 5 Li s 131 -6.671169 7 Li s - 15 -3.807600 1 Li px 17 3.776484 1 Li pz - 76 0.780025 5 Li pz 132 -0.772611 7 Li px - 74 -0.749995 5 Li px 134 0.745006 7 Li pz - 105 -0.740965 6 Li pz 103 0.661583 6 Li px - - Vector 28 Occ=0.000000D+00 E=-4.229647D-02 - MO Center= 6.2D-01, -1.5D+00, 6.2D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.848976 1 Li pz 15 1.835335 1 Li px - 103 -1.289769 6 Li px 105 1.271389 6 Li pz - 133 -1.143158 7 Li py 75 1.111640 5 Li py - 132 -1.027170 7 Li px 76 0.978997 5 Li pz - 131 -0.623486 7 Li s 134 0.542482 7 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.045974D-02 - MO Center= 1.6D-01, -1.3D+00, 1.2D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.900898 1 Li s 131 -6.046118 7 Li s - 73 -5.776364 5 Li s 16 3.668646 1 Li py - 102 -2.587959 6 Li s 104 1.596322 6 Li py - 10 -1.237455 1 Li s 75 -1.214665 5 Li py - 17 1.160165 1 Li pz 133 -1.143883 7 Li py - - Vector 30 Occ=0.000000D+00 E=-3.930816D-02 - MO Center= -1.8D+00, -1.8D+00, -1.7D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.353819 1 Li s 131 -9.408487 7 Li s - 73 -9.346856 5 Li s 102 4.910440 6 Li s - 16 4.063717 1 Li py 76 -2.237057 5 Li pz - 132 -2.226461 7 Li px 17 1.390464 1 Li pz - 15 1.344902 1 Li px 105 -0.905910 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.313596D-02 - MO Center= -7.8D-02, -2.0D+00, -7.2D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.593002 5 Li s 131 -37.149244 7 Li s - 17 13.885325 1 Li pz 15 -13.804131 1 Li px - 75 -5.243881 5 Li py 133 5.182450 7 Li py - 134 4.767695 7 Li pz 74 -4.741936 5 Li px - 76 4.516113 5 Li pz 132 -4.377006 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.168642D-02 - MO Center= 3.7D-01, -1.3D+00, 4.2D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.975636 1 Li s 131 -18.381670 7 Li s - 73 -17.556026 5 Li s 132 -4.838278 7 Li px - 76 -4.738151 5 Li pz 17 3.630758 1 Li pz - 15 3.385685 1 Li px 104 3.176556 6 Li py - 16 1.893941 1 Li py 134 1.824596 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.800991D-02 - MO Center= -1.0D+00, -7.9D-01, -1.0D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 47.803055 1 Li s 73 -21.775200 5 Li s - 131 -21.648235 7 Li s 16 5.868433 1 Li py - 74 5.018362 5 Li px 134 4.965642 7 Li pz - 102 -3.399918 6 Li s 75 2.389992 5 Li py - 76 -2.372612 5 Li pz 133 2.362678 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.727297D-02 - MO Center= -4.2D-02, -5.1D-01, 6.8D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 3.969568 6 Li pz 103 -3.857394 6 Li px - 131 3.816418 7 Li s 17 -3.634079 1 Li pz - 15 3.607493 1 Li px 134 -3.467934 7 Li pz - 74 3.353535 5 Li px 73 -3.287841 5 Li s - 127 1.032099 7 Li s 69 -1.016720 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.397999D-02 - MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 48.934774 6 Li s 14 -43.630023 1 Li s - 103 -9.120706 6 Li px 105 -8.950698 6 Li pz - 15 -7.634268 1 Li px 17 -7.621163 1 Li pz - 73 -2.742043 5 Li s 131 -2.604658 7 Li s - 98 -2.106803 6 Li s 150 -1.789026 8 H s - - Vector 36 Occ=0.000000D+00 E=-2.229701D-02 - MO Center= -1.6D+00, 3.8D-01, -1.6D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.236917 5 Li s 131 -17.758709 7 Li s - 76 5.242982 5 Li pz 132 -5.110065 7 Li px - 15 -2.619598 1 Li px 17 2.616691 1 Li pz - 33 -2.540515 2 H s 53 2.506581 4 H s - 105 2.335617 6 Li pz 134 2.281079 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.030867D-02 - MO Center= -5.6D-01, -7.5D-01, -6.5D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.007836 1 Li s 131 -9.972982 7 Li s - 73 -9.743977 5 Li s 102 -8.813000 6 Li s - 10 8.481904 1 Li s 69 -4.667375 5 Li s - 127 -4.593660 7 Li s 15 3.381235 1 Li px - 17 3.360345 1 Li pz 98 -3.364047 6 Li s - - Vector 38 Occ=0.000000D+00 E=-1.765338D-02 - MO Center= -4.4D-01, -5.7D-01, -4.5D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.825380 1 Li s 102 -19.366827 6 Li s - 98 -6.455385 6 Li s 33 3.873853 2 H s - 53 3.874056 4 H s 131 -3.804592 7 Li s - 17 3.782445 1 Li pz 15 3.487542 1 Li px - 73 -2.868009 5 Li s 16 2.754958 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.683270D-02 - MO Center= -5.3D-01, 7.5D-01, -5.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.983046 5 Li s 131 -23.527469 7 Li s - 15 -10.860250 1 Li px 17 10.866955 1 Li pz - 69 -5.454832 5 Li s 127 5.465163 7 Li s - 75 -4.088949 5 Li py 133 4.062307 7 Li py - 74 -3.932511 5 Li px 134 3.936758 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.521810D-02 - MO Center= -1.8D+00, 3.7D-02, -1.8D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.892911 6 Li s 131 -12.182286 7 Li s - 73 -11.509733 5 Li s 10 -7.816016 1 Li s - 14 5.753914 1 Li s 98 3.576625 6 Li s - 103 -3.158753 6 Li px 132 -3.165423 7 Li px - 76 -3.115033 5 Li pz 105 -3.110721 6 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.347262D-02 - MO Center= 5.0D-01, 5.0D-01, 5.1D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.855344 1 Li s 73 -15.486738 5 Li s - 131 -15.206227 7 Li s 102 -12.760122 6 Li s - 16 6.633646 1 Li py 10 4.859151 1 Li s - 98 -4.651955 6 Li s 74 3.953624 5 Li px - 134 3.935485 7 Li pz 150 2.141126 8 H s - - Vector 42 Occ=0.000000D+00 E= 1.685229D-03 - MO Center= 3.4D-02, -1.3D+00, 3.7D-03, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.056145 1 Li s 73 -11.115427 5 Li s - 102 10.894574 6 Li s 131 -10.644279 7 Li s - 10 5.957862 1 Li s 69 -4.787617 5 Li s - 127 -4.784208 7 Li s 98 -4.562761 6 Li s - 16 3.388196 1 Li py 33 2.181013 2 H s - - Vector 43 Occ=0.000000D+00 E= 3.466313D-03 - MO Center= -1.3D-01, 8.0D-01, -2.8D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -4.240359 1 Li s 10 4.006237 1 Li s - 69 -3.935552 5 Li s 127 -3.835032 7 Li s - 98 -3.151044 6 Li s 102 2.892868 6 Li s - 73 2.438757 5 Li s 53 1.582881 4 H s - 33 1.398728 2 H s 105 -1.162678 6 Li pz - - Vector 44 Occ=0.000000D+00 E= 3.991405D-03 - MO Center= -4.4D-01, -2.3D+00, -3.2D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.871729 7 Li s 73 18.335688 5 Li s - 17 8.818275 1 Li pz 15 -8.694711 1 Li px - 133 2.377702 7 Li py 75 -2.341168 5 Li py - 134 2.293348 7 Li pz 74 -2.171144 5 Li px - 33 -2.048611 2 H s 53 2.027431 4 H s - - Vector 45 Occ=0.000000D+00 E= 8.449901D-03 - MO Center= -4.3D-01, -5.0D-01, -7.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.477340 1 Li s 131 -14.932916 7 Li s - 73 -10.483336 5 Li s 102 -6.401215 6 Li s - 17 3.730221 1 Li pz 132 -3.216503 7 Li px - 76 -2.747753 5 Li pz 16 2.389990 1 Li py - 15 2.296102 1 Li px 98 -2.254429 6 Li s - - Vector 46 Occ=0.000000D+00 E= 8.658314D-03 - MO Center= -1.0D+00, -1.3D+00, -6.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.128093 5 Li s 131 -12.749868 7 Li s - 15 -5.490414 1 Li px 14 -5.087155 1 Li s - 17 4.681263 1 Li pz 33 -3.565409 2 H s - 53 3.413953 4 H s 75 -2.891499 5 Li py - 133 2.371167 7 Li py 76 2.124712 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.606142D-02 - MO Center= -6.0D-01, -4.9D-01, -5.7D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.526073 5 Li s 131 -18.559880 7 Li s - 17 4.810565 1 Li pz 15 -4.676555 1 Li px - 53 4.454002 4 H s 33 -4.423514 2 H s - 76 3.175568 5 Li pz 132 -3.161211 7 Li px - 134 2.768351 7 Li pz 74 -2.713788 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.731496D-02 - MO Center= 4.7D-01, -1.5D+00, 4.8D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.123879 6 Li s 131 -13.193025 7 Li s - 73 -12.650549 5 Li s 98 -8.117026 6 Li s - 14 5.471680 1 Li s 103 -3.334823 6 Li px - 105 -3.250982 6 Li pz 132 -3.193746 7 Li px - 76 -3.124463 5 Li pz 16 2.753131 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.319892D-02 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -21.318891 6 Li s 14 20.809843 1 Li s - 15 4.368946 1 Li px 17 4.369201 1 Li pz - 98 3.794002 6 Li s 103 3.725503 6 Li px - 105 3.643053 6 Li pz 10 -3.301792 1 Li s - 16 1.930989 1 Li py 127 -1.479595 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.759505D-02 - MO Center= -9.5D-01, -4.6D-01, -8.5D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.589595 5 Li s 131 -15.641346 7 Li s - 17 6.251594 1 Li pz 15 -6.197375 1 Li px - 33 3.902369 2 H s 53 -3.901806 4 H s - 134 3.183183 7 Li pz 74 -3.133833 5 Li px - 75 -1.836241 5 Li py 133 1.840649 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.806263D-02 - MO Center= 2.4D-01, -1.1D+00, 2.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.438064 5 Li s 131 -25.405041 7 Li s - 17 7.280594 1 Li pz 15 -7.186160 1 Li px - 76 4.339185 5 Li pz 69 -4.305154 5 Li s - 132 -4.305211 7 Li px 127 4.263494 7 Li s - 75 -3.196182 5 Li py 133 3.184949 7 Li py - - Vector 52 Occ=0.000000D+00 E= 3.137524D-02 - MO Center= 4.9D-01, -1.7D+00, 5.1D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.427535 1 Li s 102 -11.862398 6 Li s - 131 -7.932257 7 Li s 73 -7.420681 5 Li s - 98 -6.351297 6 Li s 33 4.233509 2 H s - 53 4.082435 4 H s 17 2.340359 1 Li pz - 15 2.193060 1 Li px 103 2.035076 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.360626D-02 - MO Center= -6.8D-01, -4.0D-01, -7.1D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.432558 1 Li s 102 -14.726774 6 Li s - 73 -13.204847 5 Li s 131 -12.581484 7 Li s - 16 4.481656 1 Li py 127 -4.463707 7 Li s - 69 -4.437973 5 Li s 53 3.230685 4 H s - 98 3.214633 6 Li s 33 3.080877 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.870979D-02 - MO Center= -7.4D-01, -1.8D+00, -7.4D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.127825 1 Li s 73 -14.623552 5 Li s - 131 -14.610879 7 Li s 10 -13.658161 1 Li s - 102 -8.706023 6 Li s 69 4.751063 5 Li s - 127 4.724537 7 Li s 98 4.184719 6 Li s - 16 4.160688 1 Li py 33 -3.774472 2 H s - - Vector 55 Occ=0.000000D+00 E= 6.130398D-02 - MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.836468 1 Li s 131 -6.142579 7 Li s - 73 -5.604097 5 Li s 98 -5.523091 6 Li s - 102 5.361401 6 Li s 10 -3.187502 1 Li s - 16 2.526597 1 Li py 12 -2.483196 1 Li py - 53 2.381694 4 H s 127 2.315244 7 Li s - - Vector 56 Occ=0.000000D+00 E= 6.581759D-02 - MO Center= 5.0D-02, -4.2D-01, 1.3D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.259507 5 Li s 131 -9.885708 7 Li s - 69 -4.800423 5 Li s 33 -4.629338 2 H s - 127 4.632268 7 Li s 53 4.453867 4 H s - 17 2.787725 1 Li pz 15 -2.692570 1 Li px - 76 2.088799 5 Li pz 132 -2.012885 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.636592D-02 - MO Center= 3.9D-01, 3.2D+00, 4.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.571996 6 Li s 14 -14.926677 1 Li s - 150 -5.504544 8 H s 43 5.476804 3 H s - 98 3.352082 6 Li s 103 -3.057539 6 Li px - 105 -3.032737 6 Li pz 42 -2.728199 3 H s - 149 2.656152 8 H s 73 -2.425739 5 Li s - - Vector 58 Occ=0.000000D+00 E= 7.790003D-02 - MO Center= -5.3D-01, -1.2D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.659426 4 H s 33 -7.619053 2 H s - 10 7.043273 1 Li s 14 6.675404 1 Li s - 102 -6.244908 6 Li s 11 2.491079 1 Li px - 13 2.178670 1 Li pz 12 1.522719 1 Li py - 127 1.291098 7 Li s 103 1.224927 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.054706D-02 - MO Center= -6.5D-01, -1.3D+00, -5.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.204263 5 Li s 131 5.153626 7 Li s - 69 5.093556 5 Li s 127 -5.078182 7 Li s - 13 3.993774 1 Li pz 11 -3.758670 1 Li px - 17 -2.900512 1 Li pz 15 2.882522 1 Li px - 130 1.813431 7 Li pz 70 -1.718353 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.911143D-02 - MO Center= 4.6D-02, -8.2D-01, 1.1D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.219932 1 Li s 98 -6.115733 6 Li s - 131 -5.304056 7 Li s 73 -5.268238 5 Li s - 10 4.890468 1 Li s 53 3.529765 4 H s - 33 3.502220 2 H s 69 -3.487121 5 Li s - 127 -3.381323 7 Li s 99 1.723303 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.197799D-01 - MO Center= -6.7D-01, -4.9D-01, -6.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.030019 4 H s 33 1.999959 2 H s - 13 -0.901446 1 Li pz 32 -0.904041 2 H s - 52 0.904371 4 H s 11 0.873631 1 Li px - 83 0.635283 5 Li dxx 146 -0.626553 7 Li dzz - 142 0.426656 7 Li dxy 87 -0.423939 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.213741D-01 - MO Center= -1.6D-01, -9.2D-01, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.271751 1 Li s 98 -1.996537 6 Li s - 33 -1.768662 2 H s 14 1.572868 1 Li s - 53 -1.378333 4 H s 73 -1.138538 5 Li s - 94 1.026566 6 Li s 131 -1.030514 7 Li s - 101 0.958491 6 Li pz 99 0.936311 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.230862D-01 - MO Center= -2.0D-01, -8.2D-01, -1.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.908748 4 H s 33 3.756569 2 H s - 11 1.605421 1 Li px 13 -1.536017 1 Li pz - 131 -0.953295 7 Li s 32 -0.864255 2 H s - 15 -0.853084 1 Li px 17 0.848336 1 Li pz - 73 0.826871 5 Li s 52 0.809676 4 H s - - Vector 64 Occ=0.000000D+00 E= 1.365122D-01 - MO Center= -5.7D-01, -8.1D-01, -5.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.837246 1 Li s 98 -3.119974 6 Li s - 69 -2.570539 5 Li s 127 -2.556375 7 Li s - 33 2.141542 2 H s 53 2.109981 4 H s - 14 1.868002 1 Li s 12 1.171176 1 Li py - 6 -1.025518 1 Li s 99 0.982169 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.557011D-01 - MO Center= -6.9D-01, -5.2D-01, -6.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.375823 5 Li s 131 -3.353106 7 Li s - 33 -2.613323 2 H s 53 2.609229 4 H s - 17 1.454851 1 Li pz 15 -1.430104 1 Li px - 85 -0.951915 5 Li dxz 143 0.941088 7 Li dxz - 69 -0.701066 5 Li s 127 0.688294 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.599651D-01 - MO Center= -4.7D-01, -6.8D-01, -4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.531061 1 Li s 98 -3.900066 6 Li s - 53 2.767859 4 H s 33 2.716184 2 H s - 14 2.354507 1 Li s 69 -2.087183 5 Li s - 127 -2.062397 7 Li s 12 1.590326 1 Li py - 131 -1.595235 7 Li s 73 -1.560795 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.679398D-01 - MO Center= 9.2D-02, -9.2D-01, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.932322 7 Li dxy 87 -0.918704 5 Li dyz - 33 0.901807 2 H s 116 -0.900777 6 Li dyz - 113 0.890213 6 Li dxy 53 -0.881166 4 H s - 52 -0.809945 4 H s 32 0.799116 2 H s - 84 -0.671090 5 Li dxy 145 0.661305 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.937162D-01 - MO Center= -4.7D-02, -6.6D-01, -5.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.581763 6 Li s 10 2.384312 1 Li s - 98 -2.111629 6 Li s 73 -1.714425 5 Li s - 131 -1.675595 7 Li s 14 -1.186544 1 Li s - 87 -1.052825 5 Li dyz 142 -1.042130 7 Li dxy - 103 -0.782738 6 Li px 105 -0.774870 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.052839D-01 - MO Center= 1.0D-01, -1.2D+00, 8.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.325934 1 Li s 33 3.336870 2 H s - 53 3.286513 4 H s 69 -2.786568 5 Li s - 127 -2.762558 7 Li s 10 2.637621 1 Li s - 73 -1.979668 5 Li s 131 -1.927303 7 Li s - 98 -1.882743 6 Li s 114 1.601399 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.142723D-01 - MO Center= -4.7D-01, -1.2D+00, -4.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.208934 4 H s 33 3.016834 2 H s - 131 2.663996 7 Li s 73 -2.586348 5 Li s - 17 -1.562250 1 Li pz 15 1.520659 1 Li px - 7 1.347963 1 Li px 9 -1.344461 1 Li pz - 145 1.075929 7 Li dyz 84 -1.069954 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.216399D-01 - MO Center= 8.4D-02, -1.1D+00, 9.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.042003 6 Li s 10 2.580380 1 Li s - 14 -2.449507 1 Li s 127 -2.296527 7 Li s - 69 -2.250509 5 Li s 53 -1.885489 4 H s - 33 -1.830735 2 H s 131 1.528005 7 Li s - 73 1.477309 5 Li s 99 -1.476507 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.434109D-01 - MO Center= -2.6D-01, -1.4D+00, -3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.790492 1 Li s 98 -5.001615 6 Li s - 53 4.634883 4 H s 33 3.994370 2 H s - 102 -2.239538 6 Li s 131 -1.941938 7 Li s - 6 -1.781053 1 Li s 99 1.399102 6 Li px - 73 -1.265101 5 Li s 101 1.211328 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.436455D-01 - MO Center= -2.5D-03, -1.1D+00, 8.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.160029 2 H s 73 -2.663546 5 Li s - 127 -2.518529 7 Li s 69 2.461417 5 Li s - 131 2.198892 7 Li s 53 -1.999240 4 H s - 32 1.897208 2 H s 52 -1.640782 4 H s - 9 -1.012660 1 Li pz 72 0.950449 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.597728D-01 - MO Center= -8.6D-01, -1.3D+00, -8.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.397493 1 Li dxx 29 -1.400458 1 Li dzz - 52 -1.035101 4 H s 32 1.001166 2 H s - 127 0.893117 7 Li s 69 -0.887428 5 Li s - 33 -0.673616 2 H s 53 0.609865 4 H s - 83 0.591811 5 Li dxx 146 -0.593886 7 Li dzz - - Vector 75 Occ=0.000000D+00 E= 2.763431D-01 - MO Center= 1.8D-01, -9.4D-01, 1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.048728 1 Li s 131 -4.511278 7 Li s - 53 4.386837 4 H s 33 4.270643 2 H s - 52 4.222906 4 H s 73 -4.213399 5 Li s - 32 4.122934 2 H s 94 -3.983620 6 Li s - 95 2.736609 6 Li px 97 2.703195 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.852510D-01 - MO Center= -6.5D-01, -9.6D-01, -6.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.719720 1 Li s 102 -5.670987 6 Li s - 73 -3.089917 5 Li s 131 -2.997446 7 Li s - 53 -2.326867 4 H s 33 -2.285580 2 H s - 98 1.776360 6 Li s 10 1.320231 1 Li s - 27 1.195450 1 Li dyy 12 1.064905 1 Li py - - Vector 77 Occ=0.000000D+00 E= 3.007848D-01 - MO Center= -3.5D-01, -8.8D-01, -3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.741444 5 Li s 131 -9.709697 7 Li s - 32 -4.713882 2 H s 52 4.716782 4 H s - 33 -4.554214 2 H s 53 4.571046 4 H s - 65 -3.227247 5 Li s 123 3.225561 7 Li s - 68 -3.018529 5 Li pz 124 2.993235 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.041589D-01 - MO Center= 4.7D-02, -8.5D-01, -1.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.788645 1 Li s 102 -7.782741 6 Li s - 10 -7.459418 1 Li s 94 3.619079 6 Li s - 6 -3.546463 1 Li s 98 3.350230 6 Li s - 7 -3.308791 1 Li px 9 -3.158413 1 Li pz - 97 -2.939057 6 Li pz 95 -2.823187 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.270637D-01 - MO Center= -3.2D-01, -4.6D-01, -2.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.303411 6 Li s 14 -5.198049 1 Li s - 123 2.900439 7 Li s 26 2.840933 1 Li dxz - 65 2.772292 5 Li s 94 -2.785072 6 Li s - 131 -2.445550 7 Li s 127 2.234870 7 Li s - 98 -2.165628 6 Li s 69 2.148871 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.430794D-01 - MO Center= -3.8D-01, -3.7D-01, -4.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.168312 5 Li s 131 -8.991234 7 Li s - 9 -3.140472 1 Li pz 32 3.082189 2 H s - 7 3.042623 1 Li px 52 -3.049368 4 H s - 53 -2.752081 4 H s 33 2.727678 2 H s - 17 2.665779 1 Li pz 15 -2.631433 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.495154D-01 - MO Center= 2.4D-01, 2.8D+00, 2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.107324 1 Li s 102 -3.627732 6 Li s - 131 -3.616888 7 Li s 73 -3.457306 5 Li s - 6 -1.995510 1 Li s 42 -1.750448 3 H s - 149 -1.531582 8 H s 98 1.471318 6 Li s - 43 1.258410 3 H s 123 1.222804 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.533020D-01 - MO Center= -2.7D-01, -7.1D-01, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.003517 1 Li s 10 -3.707669 1 Li s - 131 -2.913300 7 Li s 73 -2.840559 5 Li s - 6 -2.755798 1 Li s 26 1.126434 1 Li dxz - 27 1.095647 1 Li dyy 69 1.043966 5 Li s - 127 1.042452 7 Li s 98 0.824034 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.626672D-01 - MO Center= -6.7D-01, -3.0D-01, -7.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.219314 1 Li pz 28 -1.210992 1 Li dyz - 7 1.200631 1 Li px 25 1.204331 1 Li dxy - 66 1.073840 5 Li px 126 -1.068877 7 Li pz - 53 1.060443 4 H s 33 -1.035092 2 H s - 71 0.798808 5 Li py 129 -0.785112 7 Li py - - Vector 84 Occ=0.000000D+00 E= 3.670894D-01 - MO Center= -8.1D-01, -8.6D-01, -7.6D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.653948 7 Li s 69 1.628336 5 Li s - 28 1.083826 1 Li dyz 13 1.076374 1 Li pz - 25 -1.065517 1 Li dxy 11 -1.053420 1 Li px - 85 -0.873565 5 Li dxz 143 0.868037 7 Li dxz - 73 -0.846077 5 Li s 131 0.817494 7 Li s - - Vector 85 Occ=0.000000D+00 E= 3.701620D-01 - MO Center= -5.5D-01, -3.8D-01, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.199769 1 Li s 102 -4.243424 6 Li s - 73 -2.305195 5 Li s 131 -2.280386 7 Li s - 15 1.053114 1 Li px 17 1.039192 1 Li pz - 16 0.916495 1 Li py 32 0.890376 2 H s - 52 0.875076 4 H s 103 0.781633 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.762175D-01 - MO Center= -4.2D-01, -9.5D-01, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.657249 4 H s 33 2.591280 2 H s - 98 -2.146473 6 Li s 10 2.114418 1 Li s - 6 1.663255 1 Li s 67 1.233041 5 Li py - 125 1.194017 7 Li py 32 1.123615 2 H s - 52 1.095146 4 H s 27 -1.017319 1 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.802355D-01 - MO Center= 3.1D-01, -9.0D-01, 2.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.274563 2 H s 53 -1.179626 4 H s - 73 -0.678520 5 Li s 131 0.589673 7 Li s - 99 0.583583 6 Li px 101 -0.566423 6 Li pz - 125 0.563937 7 Li py 93 -0.551944 6 Li pz - 91 0.547710 6 Li px 51 -0.517293 4 H s - - Vector 88 Occ=0.000000D+00 E= 3.873808D-01 - MO Center= -4.0D-01, -1.5D+00, -4.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.586263 1 Li s 73 -4.555005 5 Li s - 131 -4.470744 7 Li s 94 -2.773677 6 Li s - 98 -2.187905 6 Li s 112 1.911907 6 Li dxx - 117 1.892361 6 Li dzz 115 1.841780 6 Li dyy - 9 -1.529624 1 Li pz 16 1.510311 1 Li py - - Vector 89 Occ=0.000000D+00 E= 3.973662D-01 - MO Center= -6.4D-01, -8.9D-01, -5.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.997051 1 Li px 9 -2.943685 1 Li pz - 131 2.951000 7 Li s 73 -2.833625 5 Li s - 53 2.263429 4 H s 33 -2.144037 2 H s - 146 2.075090 7 Li dzz 83 -2.025515 5 Li dxx - 126 -1.964361 7 Li pz 11 -1.925078 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.006853D-01 - MO Center= 6.7D-01, -9.3D-01, 6.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.710836 1 Li s 102 -3.110339 6 Li s - 96 1.585291 6 Li py 33 1.480876 2 H s - 53 1.396611 4 H s 92 -1.074844 6 Li py - 94 -1.044011 6 Li s 100 -0.999161 6 Li py - 98 -0.808654 6 Li s 131 -0.809281 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.152489D-01 - MO Center= -4.0D-01, -1.5D+00, -4.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.861879 1 Li s 26 -3.818727 1 Li dxz - 73 -3.135055 5 Li s 131 -3.086890 7 Li s - 10 -2.727394 1 Li s 6 -2.638903 1 Li s - 102 -2.394802 6 Li s 7 -1.990016 1 Li px - 9 -1.991797 1 Li pz 95 -1.920536 6 Li px - - Vector 92 Occ=0.000000D+00 E= 4.262640D-01 - MO Center= -5.9D-01, -1.7D+00, -5.9D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.320670 1 Li s 9 2.589278 1 Li pz - 7 2.569892 1 Li px 26 2.375915 1 Li dxz - 131 -2.299698 7 Li s 73 -2.276600 5 Li s - 95 2.125483 6 Li px 97 2.119076 6 Li pz - 114 -1.995589 6 Li dxz 24 1.513510 1 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.403619D-01 - MO Center= 4.1D-03, -9.5D-01, -1.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.277453 2 H s 52 -3.776225 4 H s - 9 -3.671788 1 Li pz 7 3.631149 1 Li px - 95 2.336327 6 Li px 97 -2.109800 6 Li pz - 127 -1.751208 7 Li s 69 1.727182 5 Li s - 13 1.706928 1 Li pz 25 1.688162 1 Li dxy - - Vector 94 Occ=0.000000D+00 E= 4.459498D-01 - MO Center= -3.0D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.048661 1 Li s 52 -5.009359 4 H s - 32 -4.467431 2 H s 102 -2.870460 6 Li s - 124 2.324554 7 Li px 68 2.262685 5 Li pz - 117 2.191824 6 Li dzz 97 -2.159581 6 Li pz - 112 2.053086 6 Li dxx 95 -1.938559 6 Li px - - Vector 95 Occ=0.000000D+00 E= 4.662975D-01 - MO Center= -2.3D-01, 1.6D-01, -2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.455158 1 Li dxx 29 3.456095 1 Li dzz - 14 -2.671189 1 Li s 98 2.450397 6 Li s - 6 -2.409487 1 Li s 7 2.249224 1 Li px - 10 -2.259115 1 Li s 9 2.229043 1 Li pz - 27 2.134454 1 Li dyy 8 1.905963 1 Li py - - Vector 96 Occ=0.000000D+00 E= 4.691593D-01 - MO Center= 3.7D-01, 2.8D+00, 3.8D-01, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.244582 5 Li s 131 -2.214177 7 Li s - 52 -2.025777 4 H s 32 1.963376 2 H s - 127 1.636414 7 Li s 69 -1.613582 5 Li s - 7 1.218443 1 Li px 9 -1.192340 1 Li pz - 33 -0.824924 2 H s 53 0.814933 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.835389D-01 - MO Center= -3.7D-02, -1.1D+00, -1.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.076960 2 H s 52 -3.980807 4 H s - 68 1.920442 5 Li pz 124 -1.928522 7 Li px - 33 -1.748799 2 H s 53 1.690774 4 H s - 141 -1.663468 7 Li dxx 88 1.651797 5 Li dzz - 87 -1.172747 5 Li dyz 142 1.174473 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.073184D-01 - MO Center= 1.8D-01, 1.5D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.812403 6 Li s 102 -3.032312 6 Li s - 33 -3.004987 2 H s 53 -3.000541 4 H s - 24 -2.141128 1 Li dxx 29 -2.150543 1 Li dzz - 8 -1.975522 1 Li py 52 1.900041 4 H s - 32 1.855934 2 H s 73 1.505523 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.756 0.910 0.796 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.896 0.781 0.864 0.938 0.974 0.947 0.715 0.850 0.639 0.586 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.627 0.730 0.872 0.767 0.631 0.780 0.798 0.946 0.776 0.747 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.917 0.891 0.913 0.898 0.808 0.873 0.884 0.882 0.930 0.976 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 46 43 47 49 51 48 - overlap 0.925 0.820 0.722 0.685 0.754 0.855 0.852 0.649 0.741 0.720 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 58 57 59 60 - overlap 0.745 0.709 0.854 0.950 0.905 0.963 0.894 0.935 0.975 0.941 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.951 0.935 0.950 0.955 0.967 0.990 0.972 0.923 0.923 0.975 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 79 81 - overlap 0.988 0.958 0.982 0.974 0.960 0.979 0.960 0.970 0.890 0.959 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 85 87 83 88 86 90 89 - overlap 0.973 0.844 0.945 0.772 0.743 0.681 0.904 0.734 0.972 0.883 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.865 0.788 0.974 0.822 0.996 0.952 0.996 0.983 0.986 0.992 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.987 0.990 0.999 0.999 0.997 0.990 0.993 0.962 0.998 0.964 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 119 118 120 123 - overlap 0.992 0.931 0.781 0.919 0.667 0.614 0.722 0.816 0.723 0.835 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 124 125 126 127 128 129 130 - overlap 0.544 0.630 0.834 0.602 0.745 0.831 0.997 0.992 0.997 0.989 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.986 0.993 0.961 0.992 0.946 0.981 1.000 0.994 0.994 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 146 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.848 0.848 0.999 0.993 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.993 0.998 1.000 0.979 0.980 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46402085 y = -1.25874601 z = -0.46269195 - - moments of inertia (a.u.) - ------------------ - 474.909443396448 -6.187973599496 139.356636353313 - -6.187973599496 603.355962031310 -5.619842559535 - 139.356636353313 -5.619842559535 470.741027819474 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.326108 4.127151 1.125423 -4.926466 - 1 0 1 0 -1.283535 6.137492 5.135436 -12.556462 - 1 0 0 1 0.297981 4.062330 1.142628 -4.906978 - - 2 2 0 0 1.804600 -78.130656 -57.620315 137.555571 - 2 1 1 0 -0.751161 -10.658765 -7.701066 17.608671 - 2 1 0 1 -12.853161 21.865947 25.294116 -60.013224 - 2 0 2 0 -11.232872 -85.114968 -77.854292 151.736388 - 2 0 1 1 -0.812220 -10.618821 -7.768839 17.575440 - 2 0 0 2 2.291880 -78.748905 -58.544362 139.585146 - - Line search: - step= 1.00 grad=-2.6D-04 hess= 6.4D-05 energy= -29.706698 mode=downhill - new step= 2.03 predicted energy= -29.706765 - - -------- - Step 30 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96232829 -1.67208362 -0.95528566 - 2 h 1.0000 -0.96985143 -1.31694080 1.23399695 - 3 h 1.0000 0.27455122 3.57014938 0.28879734 - 4 h 1.0000 1.22472832 -1.30396498 -1.00845716 - 5 li 3.0000 1.25792928 -0.37255448 -2.85900992 - 6 li 3.0000 1.17713994 -1.36051918 1.15271712 - 7 li 3.0000 -2.83975271 -0.38571843 1.29820545 - 8 h 1.0000 0.86233018 3.55182421 0.87799537 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.3796153557 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.1197912922 -12.9853642236 -5.0980773597 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2074.0 - Time prior to 1st pass: 2074.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7067076193 -4.61D+01 2.12D-04 4.14D-05 2077.8 - 1.26D-04 3.57D-05 - d= 0,ls=0.0,diis 2 -29.7067588080 -5.12D-05 2.25D-04 3.53D-06 2081.6 - 3.90D-05 3.31D-06 - d= 0,ls=0.0,diis 3 -29.7067617657 -2.96D-06 5.30D-05 1.27D-06 2085.3 - 1.27D-05 1.08D-06 - d= 0,ls=0.0,diis 4 -29.7067633919 -1.63D-06 2.40D-05 1.39D-07 2088.9 - 5.86D-06 1.05D-07 - d= 0,ls=0.0,diis 5 -29.7067633921 -1.65D-10 1.98D-05 1.11D-07 2092.8 - 2.52D-06 4.73D-08 - d= 0,ls=0.0,diis 6 -29.7067636158 -2.24D-07 7.42D-06 2.98D-08 2096.6 - 1.31D-06 1.30D-08 - - - Total DFT energy = -29.706763615783 - One electron energy = -71.542979016488 - Coulomb energy = 31.290628381372 - Exchange-Corr. energy = -5.834028336345 - Nuclear repulsion energy = 16.379615355678 - - Numeric. integr. density = 15.000001967026 - - Total iterative time = 22.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782358D+00 - MO Center= -2.8D+00, -3.9D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587366 7 Li s 119 0.435958 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782061D+00 - MO Center= 1.3D+00, -3.7D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587343 5 Li s 61 0.435983 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.775129D+00 - MO Center= 1.2D+00, -1.4D+00, 1.2D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587373 6 Li s 90 0.435482 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.746714D+00 - MO Center= -9.6D-01, -1.7D+00, -9.6D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588019 1 Li s 2 0.431653 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.559313D-01 - MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246648 3 H s 148 0.246346 8 H s - 42 0.192648 3 H s 149 0.191114 8 H s - 40 0.182594 3 H s 147 0.182836 8 H s - 14 -0.154778 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.898701D-01 - MO Center= 5.4D-02, -1.3D+00, 2.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.257259 4 H s 32 0.254735 2 H s - 94 0.241513 6 Li s 6 0.195822 1 Li s - 51 0.167849 4 H s 31 0.166537 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.598349D-01 - MO Center= 3.4D-02, -1.3D+00, 3.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.311122 2 H s 52 -0.309868 4 H s - 31 0.188219 2 H s 51 -0.187169 4 H s - 123 0.166076 7 Li s 65 -0.164837 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676317D-01 - MO Center= -1.5D+00, -6.2D-01, -1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.336544 1 Li s 102 -0.324738 6 Li s - 14 0.321272 1 Li s 123 0.235218 7 Li s - 65 0.230287 5 Li s 6 0.198243 1 Li s - 98 -0.196876 6 Li s 94 -0.157997 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.439542D-01 - MO Center= -1.4D+00, -1.9D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.528030 5 Li s 131 -0.528045 7 Li s - 123 -0.324119 7 Li s 65 0.322454 5 Li s - 69 0.316909 5 Li s 127 -0.315555 7 Li s - 124 0.155415 7 Li px 68 -0.153172 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.297690D-01 - MO Center= 7.7D-01, -4.2D-01, 7.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.675435 6 Li s 69 0.296315 5 Li s - 127 0.289863 7 Li s 94 0.283458 6 Li s - 131 -0.253706 7 Li s 73 -0.248978 5 Li s - 6 -0.230111 1 Li s 98 0.208742 6 Li s - 99 0.174892 6 Li px 101 0.170756 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.215544D-01 - MO Center= -2.0D-01, -2.2D+00, -2.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.226432 1 Li s 73 -1.080503 5 Li s - 131 -1.078026 7 Li s 98 0.420910 6 Li s - 10 0.270153 1 Li s 16 0.270756 1 Li py - 33 -0.200254 2 H s 53 -0.196291 4 H s - 76 -0.195017 5 Li pz 132 -0.192804 7 Li px - - Vector 12 Occ=0.000000D+00 E=-1.148220D-01 - MO Center= 2.7D-01, -7.5D-01, 2.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.402774 6 Li s 14 -0.773657 1 Li s - 73 -0.342146 5 Li s 131 -0.337722 7 Li s - 99 0.275311 6 Li px 101 0.271833 6 Li pz - 94 0.249420 6 Li s 10 0.215187 1 Li s - 15 -0.194741 1 Li px 17 -0.192545 1 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.110210D-01 - MO Center= 2.0D-01, -2.4D-01, 2.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.102196 5 Li s 131 -2.094860 7 Li s - 17 0.676301 1 Li pz 15 -0.669575 1 Li px - 53 -0.447330 4 H s 33 0.441283 2 H s - 70 0.338055 5 Li px 130 -0.336509 7 Li pz - 76 0.332399 5 Li pz 132 -0.328168 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.408181D-02 - MO Center= -6.7D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.428638 5 Li py 129 -0.429981 7 Li py - 73 0.371357 5 Li s 131 -0.358987 7 Li s - 15 -0.258526 1 Li px 17 0.247556 1 Li pz - 53 0.225183 4 H s 33 -0.218514 2 H s - 101 0.192742 6 Li pz 99 -0.191638 6 Li px - - Vector 15 Occ=0.000000D+00 E=-9.217109D-02 - MO Center= 6.2D-01, -5.3D-01, 5.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.558757 6 Li s 14 -2.309029 1 Li s - 43 -0.614936 3 H s 150 0.607871 8 H s - 100 0.589460 6 Li py 104 0.476229 6 Li py - 17 -0.430724 1 Li pz 15 -0.425527 1 Li px - 103 -0.403388 6 Li px 105 -0.395294 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.238189D-02 - MO Center= -9.3D-02, -6.8D-02, -9.1D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.596430 6 Li s 14 -0.466702 1 Li s - 53 0.424238 4 H s 33 0.420087 2 H s - 131 -0.419125 7 Li s 73 -0.400190 5 Li s - 12 0.321980 1 Li py 72 -0.322080 5 Li pz - 128 -0.318565 7 Li px 150 -0.308365 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.889410D-02 - MO Center= -4.8D-01, -1.7D-01, -4.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.814752 2 H s 69 -0.812668 5 Li s - 127 -0.810220 7 Li s 53 0.784566 4 H s - 102 -0.615364 6 Li s 73 0.596639 5 Li s - 16 -0.574587 1 Li py 131 0.542706 7 Li s - 128 -0.521420 7 Li px 104 0.515890 6 Li py - - Vector 18 Occ=0.000000D+00 E=-7.541367D-02 - MO Center= 7.7D-01, -9.3D-01, 7.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.392333 4 H s 33 1.366191 2 H s - 101 -0.770337 6 Li pz 99 0.754475 6 Li px - 105 -0.636747 6 Li pz 103 0.613935 6 Li px - 72 0.531265 5 Li pz 128 -0.503669 7 Li px - 69 0.477795 5 Li s 130 0.453025 7 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.157374D-02 - MO Center= -8.1D-01, -1.7D+00, -8.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.600648 1 Li s 102 -6.040737 6 Li s - 73 -2.094351 5 Li s 131 -2.069666 7 Li s - 98 0.871952 6 Li s 103 0.866665 6 Li px - 105 0.857029 6 Li pz 16 0.797309 1 Li py - 10 -0.745596 1 Li s 15 0.697053 1 Li px - - Vector 20 Occ=0.000000D+00 E=-6.985522D-02 - MO Center= -1.3D+00, 4.4D-02, -1.3D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.476656 1 Li s 73 -4.638325 5 Li s - 131 -4.607230 7 Li s 102 2.779908 6 Li s - 43 -0.894908 3 H s 76 -0.873020 5 Li pz - 132 -0.859439 7 Li px 104 0.849783 6 Li py - 150 0.817598 8 H s 98 0.727124 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.638353D-02 - MO Center= 7.3D-01, -1.6D+00, 6.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.845474 6 Li s 98 -0.975441 6 Li s - 131 -0.861518 7 Li s 73 -0.810581 5 Li s - 150 0.790924 8 H s 43 -0.672247 3 H s - 11 0.645282 1 Li px 13 0.643702 1 Li pz - 104 0.636945 6 Li py 76 -0.631212 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.531595D-02 - MO Center= -2.6D+00, 8.8D-01, -2.5D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.131668 5 Li s 131 -2.059174 7 Li s - 69 -1.406230 5 Li s 127 1.410685 7 Li s - 74 -0.789160 5 Li px 134 0.785302 7 Li pz - 53 0.354158 4 H s 33 -0.340398 2 H s - 128 0.320154 7 Li px 72 -0.313747 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.333647D-02 - MO Center= 1.5D-01, 8.4D-01, 1.9D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.252967 6 Li pz 131 1.236937 7 Li s - 103 1.222136 6 Li px 73 -1.214670 5 Li s - 17 1.117455 1 Li pz 15 -1.107141 1 Li px - 132 1.065072 7 Li px 76 -1.054751 5 Li pz - 13 0.775268 1 Li pz 11 -0.769617 1 Li px - - Vector 24 Occ=0.000000D+00 E=-5.994929D-02 - MO Center= -9.9D-01, 7.7D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.643194 1 Li s 73 -7.094021 5 Li s - 131 -7.109306 7 Li s 10 3.816211 1 Li s - 76 -1.907094 5 Li pz 132 -1.878909 7 Li px - 134 1.620342 7 Li pz 102 1.605896 6 Li s - 74 1.595093 5 Li px 69 -1.411446 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.755551D-02 - MO Center= -3.0D-01, -1.7D+00, -3.1D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.376871 1 Li s 73 -8.552964 5 Li s - 131 -8.575719 7 Li s 102 6.543316 6 Li s - 15 -2.004364 1 Li px 16 1.992896 1 Li py - 17 -1.919398 1 Li pz 134 1.737575 7 Li pz - 74 1.703729 5 Li px 76 -1.140477 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.502530D-02 - MO Center= 3.3D-01, -5.9D-01, 3.4D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.871171 6 Li s 14 -13.104044 1 Li s - 73 -4.265758 5 Li s 131 -4.241965 7 Li s - 103 -4.059375 6 Li px 105 -4.004889 6 Li pz - 15 -3.415885 1 Li px 17 -3.359199 1 Li pz - 10 -3.208034 1 Li s 98 2.537044 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.346642D-02 - MO Center= -1.1D+00, -3.3D+00, -1.0D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.921336 5 Li s 131 -5.732703 7 Li s - 17 5.271658 1 Li pz 15 -5.157454 1 Li px - 103 1.578327 6 Li px 105 -1.566848 6 Li pz - 74 -0.879749 5 Li px 134 0.834745 7 Li pz - 72 -0.692177 5 Li pz 128 0.693309 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.968751D-02 - MO Center= -1.3D-01, -1.4D+00, -7.3D-02, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.239442 1 Li pz 15 3.194907 1 Li px - 73 -2.626762 5 Li s 131 2.614721 7 Li s - 133 -1.559440 7 Li py 75 1.519497 5 Li py - 76 0.937834 5 Li pz 132 -0.915804 7 Li px - 105 0.801530 6 Li pz 103 -0.773048 6 Li px - - Vector 29 Occ=0.000000D+00 E=-4.778950D-02 - MO Center= -2.0D-01, -1.1D+00, -2.2D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.510436 6 Li s 73 -5.661018 5 Li s - 131 -5.404150 7 Li s 14 2.595161 1 Li s - 132 -1.939905 7 Li px 76 -1.925488 5 Li pz - 103 -1.381302 6 Li px 98 1.349729 6 Li s - 105 -1.354964 6 Li pz 16 1.116340 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.447791D-02 - MO Center= -7.0D-01, -2.3D+00, -7.1D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.977195 1 Li s 102 -12.189549 6 Li s - 73 -7.515758 5 Li s 131 -7.521518 7 Li s - 16 5.358801 1 Li py 15 3.588376 1 Li px - 17 3.595359 1 Li pz 103 2.002931 6 Li px - 105 1.972191 6 Li pz 10 1.796486 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.805066D-02 - MO Center= -5.8D-01, -1.5D+00, -5.3D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.231785 5 Li s 131 -38.882418 7 Li s - 17 15.339450 1 Li pz 15 -15.155602 1 Li px - 134 5.789510 7 Li pz 74 -5.737249 5 Li px - 75 -5.148972 5 Li py 133 5.081110 7 Li py - 76 4.444237 5 Li pz 132 -4.287593 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.687114D-02 - MO Center= 2.6D-01, -1.7D+00, 2.4D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.423398 6 Li s 131 -7.895654 7 Li s - 73 -6.332951 5 Li s 132 -3.078673 7 Li px - 76 -2.877988 5 Li pz 104 2.693005 6 Li py - 14 2.560161 1 Li s 10 2.015091 1 Li s - 103 -1.672353 6 Li px 98 -1.661757 6 Li s - - Vector 33 Occ=0.000000D+00 E=-3.320184D-02 - MO Center= 1.7D+00, -1.6D+00, 1.7D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -4.029242 6 Li px 105 3.971938 6 Li pz - 73 3.882783 5 Li s 131 -3.306548 7 Li s - 134 -2.158348 7 Li pz 74 2.044428 5 Li px - 76 1.379256 5 Li pz 132 -1.353239 7 Li px - 101 -1.109560 6 Li pz 53 -1.102879 4 H s - - Vector 34 Occ=0.000000D+00 E=-3.189328D-02 - MO Center= -8.8D-01, -1.3D+00, -9.0D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 68.798710 1 Li s 131 -28.900882 7 Li s - 73 -28.350170 5 Li s 102 -10.131849 6 Li s - 16 8.030210 1 Li py 134 5.906955 7 Li pz - 74 5.817414 5 Li px 132 -3.995955 7 Li px - 76 -3.970144 5 Li pz 133 2.653074 7 Li py - - Vector 35 Occ=0.000000D+00 E=-2.757384D-02 - MO Center= -3.1D-01, -9.3D-01, -7.6D-02, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.994235 1 Li s 102 -44.049540 6 Li s - 15 9.960429 1 Li px 73 -9.919158 5 Li s - 103 8.350624 6 Li px 105 7.149722 6 Li pz - 17 6.249911 1 Li pz 131 3.306757 7 Li s - 16 1.843352 1 Li py 43 -1.784675 3 H s - - Vector 36 Occ=0.000000D+00 E=-2.733445D-02 - MO Center= -1.3D+00, 5.3D-01, -1.6D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -30.332917 7 Li s 73 29.385072 5 Li s - 14 10.835490 1 Li s 17 9.791378 1 Li pz - 102 -9.819008 6 Li s 76 6.379651 5 Li pz - 132 -6.362157 7 Li px 15 -6.143577 1 Li px - 105 4.313735 6 Li pz 133 3.494347 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.399821D-02 - MO Center= 6.7D-01, 3.3D-02, 5.7D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.945721 1 Li s 10 10.766722 1 Li s - 131 -7.321100 7 Li s 73 -7.197181 5 Li s - 98 -5.162330 6 Li s 69 -4.363641 5 Li s - 127 -4.268187 7 Li s 16 2.823390 1 Li py - 12 2.470809 1 Li py 99 1.964825 6 Li px - - Vector 38 Occ=0.000000D+00 E=-2.226218D-02 - MO Center= -8.5D-01, -6.6D-01, -8.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.639944 6 Li s 73 -18.766809 5 Li s - 131 -18.185843 7 Li s 14 18.020952 1 Li s - 10 -5.481335 1 Li s 76 -4.284572 5 Li pz - 132 -4.197563 7 Li px 103 -4.013977 6 Li px - 105 -3.929520 6 Li pz 16 3.708649 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.968716D-02 - MO Center= 4.8D-01, -4.8D-01, 4.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.189695 6 Li s 14 -6.309701 1 Li s - 98 5.814710 6 Li s 33 -3.073245 2 H s - 53 -3.047945 4 H s 73 -2.936354 5 Li s - 131 -2.535243 7 Li s 99 -2.505427 6 Li px - 101 -2.438108 6 Li pz 43 2.378345 3 H s - - Vector 40 Occ=0.000000D+00 E=-1.762014D-02 - MO Center= -5.1D-01, 1.3D+00, -4.8D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.815989 5 Li s 131 -20.891606 7 Li s - 17 9.209285 1 Li pz 15 -9.073897 1 Li px - 69 -5.961748 5 Li s 127 5.971685 7 Li s - 13 -4.248814 1 Li pz 11 4.132919 1 Li px - 75 -3.694891 5 Li py 133 3.673032 7 Li py - - Vector 41 Occ=0.000000D+00 E=-1.582868D-02 - MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.677061 1 Li s 102 -21.748750 6 Li s - 131 -9.889494 7 Li s 73 -9.685591 5 Li s - 16 5.370888 1 Li py 103 3.685828 6 Li px - 105 3.653567 6 Li pz 98 -3.626352 6 Li s - 134 3.073129 7 Li pz 74 3.035831 5 Li px - - Vector 42 Occ=0.000000D+00 E= 2.050416D-03 - MO Center= -3.3D-01, -1.9D+00, -3.5D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.782780 7 Li s 73 19.605217 5 Li s - 17 10.008248 1 Li pz 15 -9.754854 1 Li px - 133 3.159455 7 Li py 75 -3.118236 5 Li py - 134 2.300169 7 Li pz 74 -2.242390 5 Li px - 33 -1.690656 2 H s 53 1.693940 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.493772D-03 - MO Center= -3.2D-01, -3.4D-01, -2.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.782768 1 Li s 102 -6.019230 6 Li s - 69 3.633219 5 Li s 127 3.620694 7 Li s - 10 -2.823309 1 Li s 73 -2.196886 5 Li s - 128 1.861653 7 Li px 72 1.801220 5 Li pz - 15 1.645905 1 Li px 131 -1.502700 7 Li s - - Vector 44 Occ=0.000000D+00 E= 8.505782D-03 - MO Center= 4.9D-01, -2.0D+00, 4.6D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.170293 1 Li s 73 -19.170487 5 Li s - 131 -18.839473 7 Li s 102 11.758501 6 Li s - 98 -8.053620 6 Li s 10 5.643161 1 Li s - 16 4.482066 1 Li py 76 -3.899484 5 Li pz - 132 -3.833611 7 Li px 69 -3.292477 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.264797D-02 - MO Center= -9.0D-01, -1.7D+00, -1.0D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.535873 1 Li s 102 -1.974192 6 Li s - 15 1.669243 1 Li px 11 -1.476721 1 Li px - 69 1.479492 5 Li s 105 1.365378 6 Li pz - 13 1.141406 1 Li pz 72 1.145119 5 Li pz - 73 -1.140090 5 Li s 17 -1.042717 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.298066D-02 - MO Center= 3.6D-02, 8.0D-01, 2.2D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.058308 1 Li s 102 -13.667151 6 Li s - 10 -7.395075 1 Li s 73 -5.814023 5 Li s - 131 -5.553440 7 Li s 98 4.541350 6 Li s - 127 3.100531 7 Li s 69 2.983126 5 Li s - 103 2.937582 6 Li px 17 2.728231 1 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.989110D-02 - MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.211929 7 Li s 73 14.971949 5 Li s - 53 6.642698 4 H s 33 -6.585874 2 H s - 17 3.695104 1 Li pz 15 -3.544225 1 Li px - 132 -2.835426 7 Li px 76 2.780739 5 Li pz - 69 -2.761758 5 Li s 127 2.706649 7 Li s - - Vector 48 Occ=0.000000D+00 E= 2.066973D-02 - MO Center= -1.3D+00, -8.0D-01, -1.2D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.002407 1 Li s 73 -9.061076 5 Li s - 131 -8.996966 7 Li s 102 -5.182074 6 Li s - 16 4.079288 1 Li py 10 -3.772037 1 Li s - 15 3.411488 1 Li px 17 3.385085 1 Li pz - 76 -2.286241 5 Li pz 98 -2.280434 6 Li s - - Vector 49 Occ=0.000000D+00 E= 2.611313D-02 - MO Center= -2.1D-01, -8.5D-01, -1.6D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.932992 5 Li s 131 -2.901393 7 Li s - 103 -1.960072 6 Li px 105 1.968613 6 Li pz - 101 -1.923131 6 Li pz 99 1.876615 6 Li px - 53 -1.567803 4 H s 33 1.475695 2 H s - 127 1.363465 7 Li s 69 -1.317376 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.815145D-02 - MO Center= -6.9D-02, -9.1D-01, -5.5D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -23.463531 6 Li s 14 22.531928 1 Li s - 98 9.078968 6 Li s 69 -3.950171 5 Li s - 127 -3.907372 7 Li s 103 3.737900 6 Li px - 105 3.675645 6 Li pz 15 3.325542 1 Li px - 17 3.246201 1 Li pz 10 -2.066138 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.258088D-02 - MO Center= -3.6D-01, -8.0D-01, -3.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.278141 6 Li s 131 -4.421320 7 Li s - 73 -3.690629 5 Li s 10 -3.061915 1 Li s - 98 2.911076 6 Li s 53 2.082311 4 H s - 33 2.024824 2 H s 100 1.975586 6 Li py - 43 1.854675 3 H s 14 1.723151 1 Li s - - Vector 52 Occ=0.000000D+00 E= 3.793543D-02 - MO Center= -7.1D-01, -4.3D-01, -7.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.455231 5 Li s 131 -28.035364 7 Li s - 17 9.482777 1 Li pz 15 -9.372497 1 Li px - 69 -4.305056 5 Li s 127 4.309633 7 Li s - 76 4.018651 5 Li pz 132 -3.934538 7 Li px - 53 -3.713543 4 H s 74 -3.650275 5 Li px - - Vector 53 Occ=0.000000D+00 E= 4.084388D-02 - MO Center= -3.6D-01, -1.9D+00, -3.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.541539 1 Li s 102 -14.538281 6 Li s - 131 -13.370915 7 Li s 73 -12.869933 5 Li s - 33 5.019612 2 H s 53 5.004443 4 H s - 98 -3.788007 6 Li s 16 3.728642 1 Li py - 10 -2.857412 1 Li s 17 2.715837 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.187868D-02 - MO Center= -4.6D-01, -1.8D+00, -4.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.823034 1 Li s 73 -12.646518 5 Li s - 131 -12.671142 7 Li s 10 -10.658849 1 Li s - 53 -4.860749 4 H s 33 -4.736924 2 H s - 102 -4.678811 6 Li s 69 4.637525 5 Li s - 127 4.559353 7 Li s 98 4.050953 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.460305D-02 - MO Center= -9.1D-01, -6.3D-01, -9.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.577212 1 Li s 102 -6.325061 6 Li s - 131 4.677611 7 Li s 127 -4.330262 7 Li s - 98 3.990414 6 Li s 69 -3.814622 5 Li s - 12 3.408069 1 Li py 73 3.110582 5 Li s - 53 -2.287319 4 H s 130 2.170355 7 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.733041D-02 - MO Center= 1.8D-03, -4.2D-01, 9.0D-03, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.502061 5 Li s 131 -12.293870 7 Li s - 69 -4.816907 5 Li s 33 -4.526258 2 H s - 127 4.466767 7 Li s 53 4.105341 4 H s - 17 3.422506 1 Li pz 15 -3.217404 1 Li px - 76 2.640410 5 Li pz 132 -2.597510 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.695219D-02 - MO Center= -4.7D-01, -9.1D-01, -5.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -9.822622 6 Li s 14 9.564487 1 Li s - 53 -6.493031 4 H s 33 -6.452113 2 H s - 10 5.415141 1 Li s 11 2.751750 1 Li px - 13 2.555300 1 Li pz 127 2.010430 7 Li s - 150 1.923899 8 H s 69 1.885855 5 Li s - - Vector 58 Occ=0.000000D+00 E= 7.977437D-02 - MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.160480 6 Li s 14 -5.395533 1 Li s - 150 -5.088199 8 H s 43 4.966507 3 H s - 73 -4.845134 5 Li s 131 -4.805785 7 Li s - 33 -3.228381 2 H s 53 -3.205736 4 H s - 42 -2.628648 3 H s 149 2.556496 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.039110D-02 - MO Center= -8.4D-01, -1.2D+00, -8.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.637768 5 Li s 131 -6.422209 7 Li s - 69 -5.270286 5 Li s 127 5.226117 7 Li s - 13 -4.011846 1 Li pz 11 3.819603 1 Li px - 17 3.372099 1 Li pz 15 -3.303829 1 Li px - 130 -1.815847 7 Li pz 70 1.770755 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.218776D-02 - MO Center= 1.8D-01, -7.5D-01, 1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.866395 1 Li s 98 -6.871452 6 Li s - 131 -5.462283 7 Li s 73 -5.386285 5 Li s - 10 5.321968 1 Li s 69 -2.988342 5 Li s - 53 2.864710 4 H s 127 -2.866401 7 Li s - 33 2.816040 2 H s 99 2.130425 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.152704D-01 - MO Center= -6.7D-01, -5.7D-01, -7.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.578592 5 Li s 131 -1.569243 7 Li s - 52 0.798531 4 H s 32 -0.789348 2 H s - 53 -0.647320 4 H s 13 -0.621055 1 Li pz - 11 0.605849 1 Li px 15 -0.555246 1 Li px - 33 0.541517 2 H s 17 0.526794 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.199832D-01 - MO Center= -2.4D-01, -9.7D-01, -1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.348012 1 Li s 102 -3.060713 6 Li s - 33 2.219709 2 H s 53 2.159507 4 H s - 69 -1.393560 5 Li s 127 -1.386572 7 Li s - 94 -0.934796 6 Li s 131 -0.930683 7 Li s - 73 -0.899757 5 Li s 15 0.827547 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.262433D-01 - MO Center= -1.5D-02, -9.9D-01, -1.9D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.877932 4 H s 33 4.835280 2 H s - 13 -1.460430 1 Li pz 11 1.443540 1 Li px - 32 -1.022160 2 H s 52 0.993559 4 H s - 9 0.639876 1 Li pz 7 -0.627629 1 Li px - 73 -0.585093 5 Li s 116 0.587270 6 Li dyz - - Vector 64 Occ=0.000000D+00 E= 1.446405D-01 - MO Center= -5.8D-01, -9.2D-01, -5.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.660045 1 Li s 14 -1.684857 1 Li s - 98 -1.572190 6 Li s 69 -1.498208 5 Li s - 127 -1.488698 7 Li s 33 1.450583 2 H s - 53 1.398791 4 H s 73 0.952295 5 Li s - 131 0.934225 7 Li s 6 -0.855800 1 Li s - - Vector 65 Occ=0.000000D+00 E= 1.623407D-01 - MO Center= -7.2D-01, -5.7D-01, -7.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.506826 5 Li s 131 -3.497455 7 Li s - 33 -2.611587 2 H s 53 2.617881 4 H s - 17 1.593046 1 Li pz 15 -1.568691 1 Li px - 85 -0.887442 5 Li dxz 143 0.888287 7 Li dxz - 65 -0.724965 5 Li s 123 0.717036 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.708304D-01 - MO Center= -4.0D-01, -7.2D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.751500 1 Li s 98 -4.075281 6 Li s - 53 2.664019 4 H s 33 2.612546 2 H s - 127 -2.147143 7 Li s 69 -2.095392 5 Li s - 14 2.022732 1 Li s 12 1.522094 1 Li py - 73 -1.342284 5 Li s 84 1.158600 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.719197D-01 - MO Center= 7.3D-03, -8.7D-01, 2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.458989 7 Li s 73 -1.271882 5 Li s - 116 0.929785 6 Li dyz 113 -0.893438 6 Li dxy - 142 -0.818519 7 Li dxy 87 0.766021 5 Li dyz - 145 -0.753218 7 Li dyz 17 -0.725073 1 Li pz - 15 0.705417 1 Li px 11 -0.673563 1 Li px - - Vector 68 Occ=0.000000D+00 E= 1.997076D-01 - MO Center= 1.7D-01, -9.2D-01, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.513902 6 Li s 10 3.736521 1 Li s - 98 -3.521377 6 Li s 53 2.512078 4 H s - 33 2.492776 2 H s 73 -2.250516 5 Li s - 131 -2.209638 7 Li s 69 -1.499383 5 Li s - 127 -1.448937 7 Li s 114 0.960910 6 Li dxz - - Vector 69 Occ=0.000000D+00 E= 2.096446D-01 - MO Center= -3.2D-02, -1.1D+00, -2.4D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.760653 1 Li s 33 3.366162 2 H s - 53 3.348558 4 H s 102 -3.046620 6 Li s - 69 -2.790154 5 Li s 127 -2.797409 7 Li s - 73 -2.090574 5 Li s 131 -2.059969 7 Li s - 114 1.413852 6 Li dxz 10 1.289515 1 Li s - - Vector 70 Occ=0.000000D+00 E= 2.206386D-01 - MO Center= 1.9D-01, -1.0D+00, 1.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.036972 6 Li s 14 4.832774 1 Li s - 53 2.907278 4 H s 131 -2.587359 7 Li s - 10 -2.145786 1 Li s 69 1.912463 5 Li s - 33 1.664813 2 H s 101 1.622885 6 Li pz - 73 -1.518288 5 Li s 127 1.373535 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.212269D-01 - MO Center= -4.4D-01, -1.2D+00, -3.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.749220 2 H s 73 -2.430549 5 Li s - 53 -1.750049 4 H s 127 1.599528 7 Li s - 15 1.536386 1 Li px 131 1.450289 7 Li s - 17 -1.226466 1 Li pz 98 -1.197532 6 Li s - 14 1.186170 1 Li s 99 1.161692 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.439685D-01 - MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.996127 2 H s 53 -2.825637 4 H s - 73 -2.346781 5 Li s 131 2.241715 7 Li s - 32 1.939836 2 H s 52 -1.898683 4 H s - 69 1.890591 5 Li s 127 -1.853891 7 Li s - 9 -1.249039 1 Li pz 7 1.221796 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.486143D-01 - MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.294917 6 Li s 53 -3.831370 4 H s - 33 -3.744231 2 H s 14 -3.707154 1 Li s - 6 1.891422 1 Li s 102 1.657801 6 Li s - 99 -1.196252 6 Li px 101 -1.167022 6 Li pz - 113 -1.101948 6 Li dxy 116 -1.083492 6 Li dyz - - Vector 74 Occ=0.000000D+00 E= 2.629172D-01 - MO Center= -7.8D-01, -1.2D+00, -7.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.366579 1 Li dxx 29 -1.363840 1 Li dzz - 52 -1.187516 4 H s 32 1.162093 2 H s - 33 -0.894635 2 H s 53 0.843939 4 H s - 69 -0.819383 5 Li s 127 0.821372 7 Li s - 128 0.572450 7 Li px 72 -0.567445 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.814373D-01 - MO Center= -5.2D-01, -7.4D-01, -5.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.903060 1 Li s 102 -4.802623 6 Li s - 10 3.435268 1 Li s 53 -2.810982 4 H s - 33 -2.775974 2 H s 73 -2.078752 5 Li s - 131 -2.026926 7 Li s 12 1.275433 1 Li py - 98 1.231015 6 Li s 85 1.051089 5 Li dxz - - Vector 76 Occ=0.000000D+00 E= 2.876024D-01 - MO Center= 2.6D-01, -9.0D-01, 2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.925129 1 Li s 131 -4.965903 7 Li s - 73 -4.813391 5 Li s 53 4.044420 4 H s - 94 -4.043684 6 Li s 52 4.016155 4 H s - 32 3.976814 2 H s 33 3.970795 2 H s - 10 -3.020254 1 Li s 95 2.783313 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.095106D-01 - MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.444228 1 Li s 102 -9.051435 6 Li s - 10 -6.502040 1 Li s 94 4.057562 6 Li s - 98 3.845218 6 Li s 6 -3.745936 1 Li s - 7 -3.301740 1 Li px 9 -3.257920 1 Li pz - 95 -3.172691 6 Li px 97 -2.999156 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.151534D-01 - MO Center= -1.3D-01, -1.0D+00, -2.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.566196 5 Li s 131 -7.436652 7 Li s - 33 -5.217170 2 H s 53 5.231281 4 H s - 32 -5.062108 2 H s 52 5.069339 4 H s - 65 -3.133918 5 Li s 68 -3.056988 5 Li pz - 123 2.968588 7 Li s 124 2.949654 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.407323D-01 - MO Center= 4.9D-02, -5.7D-01, 4.0D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.756636 6 Li s 10 -3.225723 1 Li s - 26 3.033713 1 Li dxz 131 -3.019317 7 Li s - 73 -2.975787 5 Li s 123 2.922449 7 Li s - 65 2.899627 5 Li s 127 2.416922 7 Li s - 69 2.385352 5 Li s 94 -2.367704 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.526434D-01 - MO Center= 8.3D-02, 1.9D+00, 1.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.234975 1 Li s 73 -3.696987 5 Li s - 102 -3.529859 6 Li s 131 -3.512855 7 Li s - 6 -2.774937 1 Li s 98 1.783947 6 Li s - 10 -1.636175 1 Li s 42 -1.536964 3 H s - 33 -1.435731 2 H s 53 -1.378152 4 H s - - Vector 81 Occ=0.000000D+00 E= 3.584793D-01 - MO Center= -4.4D-01, -3.1D-01, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.137116 7 Li s 73 9.069603 5 Li s - 9 -3.680738 1 Li pz 7 3.560688 1 Li px - 17 2.641308 1 Li pz 15 -2.588659 1 Li px - 123 2.521634 7 Li s 65 -2.507428 5 Li s - 66 2.476511 5 Li px 126 -2.476053 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.646307D-01 - MO Center= -4.2D-01, 1.6D-01, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.481330 1 Li s 10 -2.279292 1 Li s - 102 -2.129409 6 Li s 6 -2.032091 1 Li s - 123 -1.962029 7 Li s 65 -1.794209 5 Li s - 98 1.604941 6 Li s 27 1.165493 1 Li dyy - 144 1.004211 7 Li dyy 86 0.943646 5 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.715120D-01 - MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.559013 5 Li s 127 -1.556609 7 Li s - 13 1.226269 1 Li pz 11 -1.213677 1 Li px - 28 1.157639 1 Li dyz 25 -1.142569 1 Li dxy - 85 -0.875591 5 Li dxz 143 0.852729 7 Li dxz - 130 0.709144 7 Li pz 70 -0.689269 5 Li px - - Vector 84 Occ=0.000000D+00 E= 3.810837D-01 - MO Center= -3.8D-02, -1.0D+00, 5.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.595718 1 Li s 32 0.986766 2 H s - 102 -0.752733 6 Li s 95 0.744370 6 Li px - 126 -0.617209 7 Li pz 97 -0.606869 6 Li pz - 31 -0.581137 2 H s 93 0.567597 6 Li pz - 53 0.564410 4 H s 91 -0.538721 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.819179D-01 - MO Center= 1.1D-01, -7.0D-01, -4.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.349226 1 Li s 102 -4.091941 6 Li s - 73 -2.551421 5 Li s 131 -2.432041 7 Li s - 52 1.743855 4 H s 32 1.556816 2 H s - 68 -1.166309 5 Li pz 124 -1.076750 7 Li px - 98 -1.053397 6 Li s 16 1.002440 1 Li py - - Vector 86 Occ=0.000000D+00 E= 3.905871D-01 - MO Center= -4.8D-01, -1.9D-02, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.373483 5 Li s 131 -3.045209 7 Li s - 9 1.751290 1 Li pz 7 -1.608673 1 Li px - 123 1.589807 7 Li s 65 -1.567030 5 Li s - 146 -1.489030 7 Li dzz 83 1.442444 5 Li dxx - 66 -1.239272 5 Li px 126 1.237044 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.937945D-01 - MO Center= -3.3D-01, -1.4D+00, -3.5D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.850555 1 Li s 131 -4.059442 7 Li s - 73 -3.802212 5 Li s 94 -2.719269 6 Li s - 112 2.118443 6 Li dxx 117 2.127361 6 Li dzz - 53 -2.069270 4 H s 33 -2.020409 2 H s - 115 1.886566 6 Li dyy 7 -1.702457 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.030879D-01 - MO Center= -4.6D-01, -5.6D-01, -5.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.758982 4 H s 33 2.706207 2 H s - 98 -2.132610 6 Li s 67 1.140684 5 Li py - 125 1.101944 7 Li py 6 0.976135 1 Li s - 14 -0.964310 1 Li s 95 0.898664 6 Li px - 26 0.884674 1 Li dxz 97 0.884063 6 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.082642D-01 - MO Center= 4.1D-01, -9.7D-01, 4.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.484348 1 Li s 102 -4.244568 6 Li s - 96 1.468640 6 Li py 73 -1.055016 5 Li s - 92 -1.026000 6 Li py 131 -1.029946 7 Li s - 123 -0.974565 7 Li s 10 -0.968824 1 Li s - 65 -0.961072 5 Li s 100 -0.957452 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.189144D-01 - MO Center= -8.7D-01, -9.6D-01, -8.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.845641 1 Li pz 7 2.821077 1 Li px - 33 -2.433920 2 H s 53 2.382129 4 H s - 131 2.244410 7 Li s 73 -2.192775 5 Li s - 13 1.866806 1 Li pz 146 1.862646 7 Li dzz - 11 -1.849803 1 Li px 83 -1.854223 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.291949D-01 - MO Center= -7.9D-02, -1.3D+00, -8.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.561893 1 Li s 26 -4.449207 1 Li dxz - 7 -3.470497 1 Li px 9 -3.443210 1 Li pz - 95 -3.185957 6 Li px 97 -3.121020 6 Li pz - 114 2.826606 6 Li dxz 112 2.519295 6 Li dxx - 6 -2.471741 1 Li s 117 2.466134 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.476071D-01 - MO Center= -6.5D-01, -1.6D+00, -4.7D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.965627 1 Li s 32 -4.022223 2 H s - 102 -3.380177 6 Li s 131 -3.355411 7 Li s - 73 -2.976354 5 Li s 52 -2.445891 4 H s - 6 -2.192689 1 Li s 9 1.867123 1 Li pz - 8 -1.721631 1 Li py 68 1.574814 5 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.493540D-01 - MO Center= 8.3D-02, -1.0D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.689470 4 H s 7 -3.630589 1 Li px - 32 -3.567059 2 H s 9 3.233940 1 Li pz - 97 2.320487 6 Li pz 95 -2.211884 6 Li px - 14 -1.997612 1 Li s 127 1.618613 7 Li s - 11 1.609275 1 Li px 73 1.617197 5 Li s - - Vector 94 Occ=0.000000D+00 E= 4.607978D-01 - MO Center= -5.6D-01, -1.3D+00, -5.9D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.131037 4 H s 32 3.906626 2 H s - 14 2.486983 1 Li s 68 -1.700010 5 Li pz - 131 -1.698507 7 Li s 124 -1.683992 7 Li px - 73 -1.646503 5 Li s 97 1.629606 6 Li pz - 95 1.567705 6 Li px 98 -1.574608 6 Li s - - Vector 95 Occ=0.000000D+00 E= 4.694544D-01 - MO Center= 4.0D-01, 3.0D+00, 4.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.287073 5 Li s 131 -2.287814 7 Li s - 52 -1.563197 4 H s 127 1.550874 7 Li s - 69 -1.524794 5 Li s 32 1.455354 2 H s - 7 1.248648 1 Li px 9 -1.243415 1 Li pz - 33 -0.599327 2 H s 28 -0.582287 1 Li dyz - - Vector 96 Occ=0.000000D+00 E= 4.749733D-01 - MO Center= -3.4D-01, 1.7D-02, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.556017 1 Li dxx 29 3.572294 1 Li dzz - 6 -2.467550 1 Li s 10 -2.313327 1 Li s - 98 2.243829 6 Li s 27 2.226855 1 Li dyy - 8 1.809878 1 Li py 95 1.756279 6 Li px - 97 1.755183 6 Li pz 112 -1.664743 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 4.928555D-01 - MO Center= -7.2D-02, -1.2D+00, -5.6D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.439522 2 H s 52 -4.342773 4 H s - 68 2.103223 5 Li pz 124 -2.094172 7 Li px - 88 1.814023 5 Li dzz 141 -1.815118 7 Li dxx - 33 -1.758227 2 H s 53 1.662654 4 H s - 87 -1.269394 5 Li dyz 142 1.263497 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.103784D-01 - MO Center= 1.1D-01, 1.4D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.806502 6 Li s 33 -2.964482 2 H s - 53 -2.972254 4 H s 102 -2.589303 6 Li s - 24 -2.438398 1 Li dxx 29 -2.449741 1 Li dzz - 8 -2.038168 1 Li py 52 1.705694 4 H s - 32 1.618726 2 H s 27 -1.548219 1 Li dyy - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782072D+00 - MO Center= -2.8D+00, -3.9D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586859 7 Li s 119 0.437428 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781783D+00 - MO Center= 1.3D+00, -3.7D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586855 5 Li s 61 0.437435 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774872D+00 - MO Center= 1.2D+00, -1.4D+00, 1.2D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587258 6 Li s 90 0.435553 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.746494D+00 - MO Center= -9.6D-01, -1.7D+00, -9.6D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587234 1 Li s 2 0.433654 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.559905D-01 - MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246375 3 H s 148 0.245767 8 H s - 42 0.192726 3 H s 149 0.187412 8 H s - 40 0.182573 3 H s 147 0.182345 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.866770D-01 - MO Center= 9.9D-02, -1.3D+00, 6.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.290556 4 H s 32 0.287735 2 H s - 94 0.198744 6 Li s 6 0.180711 1 Li s - 51 0.169244 4 H s 31 0.167642 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.578542D-01 - MO Center= 7.1D-02, -1.3D+00, 7.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.321585 2 H s 52 -0.318998 4 H s - 31 0.189820 2 H s 51 -0.188537 4 H s - 65 -0.162456 5 Li s 123 0.162736 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595277D-01 - MO Center= -1.1D+00, -1.9D-02, -1.2D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.431149 5 Li s 123 0.422239 7 Li s - 69 0.399608 5 Li s 127 0.388152 7 Li s - 14 0.309981 1 Li s 102 -0.287068 6 Li s - 98 -0.211321 6 Li s 68 -0.181400 5 Li pz - 124 -0.177022 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.553062D-01 - MO Center= -1.1D+00, 8.5D-02, -9.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.470544 5 Li s 131 -0.471502 7 Li s - 123 -0.435103 7 Li s 65 0.425015 5 Li s - 127 -0.389672 7 Li s 69 0.383768 5 Li s - 33 0.204283 2 H s 53 -0.202382 4 H s - 124 0.202714 7 Li px 68 -0.199213 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.464001D-01 - MO Center= 2.0D+00, -1.3D+00, 1.9D+00, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.658378 6 Li s 94 0.340061 6 Li s - 102 0.303209 6 Li s 53 -0.170983 4 H s - 33 -0.169360 2 H s 6 -0.163305 1 Li s - 95 0.159733 6 Li px 97 0.155780 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.282333D-01 - MO Center= -7.8D-01, -2.3D+00, -7.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.251342 1 Li s 10 0.677798 1 Li s - 102 -0.474944 6 Li s 73 -0.351302 5 Li s - 131 -0.346721 7 Li s 33 -0.316158 2 H s - 53 -0.316812 4 H s 6 0.211049 1 Li s - 98 0.201947 6 Li s - - Vector 12 Occ=0.000000D+00 E=-1.146896D-01 - MO Center= -5.5D-01, -7.0D-01, -5.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.690966 1 Li s 70 0.279249 5 Li px - 130 0.275238 7 Li pz 73 -0.242845 5 Li s - 131 -0.237017 7 Li s 100 -0.204329 6 Li py - 71 -0.164162 5 Li py 99 -0.164022 6 Li px - 101 -0.162622 6 Li pz 129 -0.161861 7 Li py - - Vector 13 Occ=0.000000D+00 E=-1.066882D-01 - MO Center= -1.1D-01, -4.1D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.855426 5 Li s 131 -1.860018 7 Li s - 17 0.664007 1 Li pz 15 -0.651287 1 Li px - 53 -0.590424 4 H s 33 0.586232 2 H s - 101 -0.337031 6 Li pz 99 0.329777 6 Li px - 72 0.293921 5 Li pz 76 0.294147 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.918523D-02 - MO Center= -2.2D-01, -1.3D+00, -2.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 -0.431689 5 Li py 129 0.429559 7 Li py - 33 0.400954 2 H s 53 -0.400286 4 H s - 99 0.327999 6 Li px 101 -0.329333 6 Li pz - 70 0.245723 5 Li px 130 -0.245048 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.720799D-02 - MO Center= 6.7D-01, -4.5D-01, 6.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.006213 6 Li s 14 -1.289837 1 Li s - 43 -0.871178 3 H s 100 0.765733 6 Li py - 150 0.763839 8 H s 103 -0.326718 6 Li px - 105 -0.318153 6 Li pz 131 -0.302079 7 Li s - 104 0.284010 6 Li py 73 -0.282513 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.814424D-02 - MO Center= -1.9D-01, -2.0D-01, -1.7D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.942180 6 Li s 14 1.822845 1 Li s - 12 0.617877 1 Li py 33 0.592968 2 H s - 53 0.591943 4 H s 72 -0.472084 5 Li pz - 128 -0.469805 7 Li px 103 0.446613 6 Li px - 69 -0.441648 5 Li s 105 0.438353 6 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.461925D-02 - MO Center= 4.8D-01, -1.0D+00, 4.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050530 2 H s 53 -1.048566 4 H s - 101 -0.877822 6 Li pz 99 0.855473 6 Li px - 131 -0.700336 7 Li s 73 0.688326 5 Li s - 70 -0.498796 5 Li px 130 0.495380 7 Li pz - 74 -0.351467 5 Li px 134 0.350915 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.331203D-02 - MO Center= 4.5D-01, -5.7D-01, 4.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.080407 6 Li s 73 -1.944425 5 Li s - 131 -1.912764 7 Li s 10 1.264476 1 Li s - 150 1.244286 8 H s 43 -1.029068 3 H s - 69 -0.962800 5 Li s 127 -0.956045 7 Li s - 104 0.711381 6 Li py 72 -0.653492 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.927501D-02 - MO Center= 1.1D+00, 1.0D+00, 1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.079625 1 Li s 102 -5.769649 6 Li s - 73 -2.701663 5 Li s 131 -2.630348 7 Li s - 10 0.854889 1 Li s 103 0.847840 6 Li px - 105 0.834886 6 Li pz 150 -0.805211 8 H s - 16 0.774030 1 Li py 98 0.726277 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.565151D-02 - MO Center= -1.6D-01, 9.7D-01, -2.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.561272 6 Li s 73 -5.815067 5 Li s - 131 -5.715495 7 Li s 14 3.872261 1 Li s - 43 -1.759624 3 H s 98 1.351303 6 Li s - 150 1.319292 8 H s 76 -1.188484 5 Li pz - 132 -1.147461 7 Li px 16 1.119203 1 Li py - - Vector 21 Occ=0.000000D+00 E=-6.230876D-02 - MO Center= -7.7D-01, -3.2D+00, -7.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.649075 1 Li s 102 -2.568560 6 Li s - 10 -1.238920 1 Li s 15 1.200431 1 Li px - 17 1.137224 1 Li pz 53 -1.043632 4 H s - 33 -1.032178 2 H s 11 0.594304 1 Li px - 13 0.572999 1 Li pz 73 0.526641 5 Li s - - Vector 22 Occ=0.000000D+00 E=-6.107731D-02 - MO Center= 1.9D-01, 2.5D-01, 2.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.903067 7 Li s 73 2.654409 5 Li s - 132 -1.234798 7 Li px 76 1.188653 5 Li pz - 103 -1.187384 6 Li px 105 1.180288 6 Li pz - 17 -0.923989 1 Li pz 101 0.890151 6 Li pz - 15 0.872433 1 Li px 99 -0.875317 6 Li px - - Vector 23 Occ=0.000000D+00 E=-5.343862D-02 - MO Center= -1.4D+00, -9.8D-02, -1.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.891547 1 Li s 102 3.736652 6 Li s - 73 -3.471139 5 Li s 131 -3.457537 7 Li s - 98 1.579414 6 Li s 134 1.175036 7 Li pz - 74 1.165807 5 Li px 15 -1.103661 1 Li px - 16 1.101891 1 Li py 17 -1.066776 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.181587D-02 - MO Center= 3.0D+00, -9.8D-01, 2.9D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.890280 1 Li s 102 -13.533529 6 Li s - 10 3.364958 1 Li s 103 3.086026 6 Li px - 105 3.024766 6 Li pz 98 -2.718659 6 Li s - 17 1.899362 1 Li pz 15 1.884173 1 Li px - 150 -1.467775 8 H s 43 1.424020 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.086603D-02 - MO Center= -1.8D+00, 7.0D-01, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 0.985266 5 Li pz 132 -0.969305 7 Li px - 72 0.727885 5 Li pz 128 -0.719044 7 Li px - 17 -0.688553 1 Li pz 69 0.602201 5 Li s - 15 0.597888 1 Li px 127 -0.585766 7 Li s - 53 -0.572315 4 H s 33 0.554684 2 H s - - Vector 26 Occ=0.000000D+00 E=-4.697363D-02 - MO Center= -2.1D+00, -1.8D+00, -2.2D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.729725 1 Li s 102 -9.719671 6 Li s - 10 3.216084 1 Li s 17 2.221518 1 Li pz - 131 -2.102992 7 Li s 15 2.070733 1 Li px - 73 -1.795884 5 Li s 16 1.547121 1 Li py - 98 -1.130729 6 Li s 103 1.079675 6 Li px - - Vector 27 Occ=0.000000D+00 E=-4.634940D-02 - MO Center= -1.1D+00, -2.7D+00, -1.0D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.533787 5 Li s 131 -7.482629 7 Li s - 15 -4.194273 1 Li px 17 4.131156 1 Li pz - 76 0.902700 5 Li pz 132 -0.887972 7 Li px - 74 -0.847562 5 Li px 134 0.829022 7 Li pz - 105 -0.760791 6 Li pz 103 0.650511 6 Li px - - Vector 28 Occ=0.000000D+00 E=-4.231996D-02 - MO Center= 6.3D-01, -1.5D+00, 6.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.016844 1 Li pz 15 1.993831 1 Li px - 103 -1.343569 6 Li px 105 1.330474 6 Li pz - 133 -1.175115 7 Li py 75 1.144478 5 Li py - 132 -0.998167 7 Li px 76 0.958011 5 Li pz - 127 0.546573 7 Li s 69 -0.543594 5 Li s - - Vector 29 Occ=0.000000D+00 E=-4.013590D-02 - MO Center= 2.1D-01, -1.2D+00, 1.7D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.740656 1 Li s 102 -4.876509 6 Li s - 131 -4.832184 7 Li s 73 -4.621561 5 Li s - 16 3.492731 1 Li py 104 1.533538 6 Li py - 75 -1.335204 5 Li py 133 -1.277640 7 Li py - 17 1.177117 1 Li pz 10 -1.081508 1 Li s - - Vector 30 Occ=0.000000D+00 E=-3.921826D-02 - MO Center= -1.8D+00, -2.0D+00, -1.7D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.008677 1 Li s 73 -9.259963 5 Li s - 131 -9.281556 7 Li s 16 4.320870 1 Li py - 102 4.053302 6 Li s 76 -2.214569 5 Li pz - 132 -2.193718 7 Li px 17 1.353804 1 Li pz - 15 1.311245 1 Li px 105 -0.794036 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.310089D-02 - MO Center= -8.2D-02, -2.0D+00, -6.9D-02, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.384708 5 Li s 131 -37.848506 7 Li s - 15 -14.390047 1 Li px 17 14.436292 1 Li pz - 75 -5.248080 5 Li py 133 5.179085 7 Li py - 76 4.760385 5 Li pz 74 -4.677214 5 Li px - 134 4.699296 7 Li pz 132 -4.585591 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.184822D-02 - MO Center= 1.4D-01, -1.2D+00, 1.8D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.450482 1 Li s 131 -15.748896 7 Li s - 73 -14.560646 5 Li s 132 -4.539218 7 Li px - 76 -4.386241 5 Li pz 17 3.814899 1 Li pz - 15 3.429115 1 Li px 104 3.039601 6 Li py - 10 2.034271 1 Li s 98 -1.557942 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.743507D-02 - MO Center= 9.6D-02, -5.2D-01, -3.2D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.168604 5 Li s 14 -4.481120 1 Li s - 105 -3.964243 6 Li pz 103 3.749391 6 Li px - 74 -3.719329 5 Li px 15 -3.570204 1 Li px - 17 3.445666 1 Li pz 134 2.873824 7 Li pz - 131 -1.282932 7 Li s 132 1.203028 7 Li px - - Vector 34 Occ=0.000000D+00 E=-2.736845D-02 - MO Center= -1.0D+00, -8.0D-01, -5.3D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 53.614596 1 Li s 131 -24.143455 7 Li s - 73 -23.725228 5 Li s 16 6.079595 1 Li py - 134 5.452859 7 Li pz 74 4.884195 5 Li px - 102 -4.752092 6 Li s 76 -3.214909 5 Li pz - 132 -2.974152 7 Li px 133 2.547623 7 Li py - - Vector 35 Occ=0.000000D+00 E=-2.397257D-02 - MO Center= 1.5D+00, -1.0D+00, 1.4D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 49.516809 6 Li s 14 -41.842789 1 Li s - 103 -9.147280 6 Li px 105 -8.986894 6 Li pz - 15 -7.636103 1 Li px 17 -7.663928 1 Li pz - 73 -4.001843 5 Li s 131 -3.728680 7 Li s - 150 -1.931768 8 H s 43 1.735345 3 H s - - Vector 36 Occ=0.000000D+00 E=-2.212838D-02 - MO Center= -1.6D+00, 2.9D-01, -1.6D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.618626 5 Li s 131 -18.196591 7 Li s - 76 5.276350 5 Li pz 132 -5.144705 7 Li px - 15 -2.992453 1 Li px 17 3.002551 1 Li pz - 33 -2.511752 2 H s 53 2.488075 4 H s - 134 2.357925 7 Li pz 74 -2.302594 5 Li px - - Vector 37 Occ=0.000000D+00 E=-2.012298D-02 - MO Center= -3.5D-01, -9.1D-01, -4.3D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.950868 1 Li s 131 -11.788979 7 Li s - 73 -11.683813 5 Li s 10 8.862906 1 Li s - 102 -7.929827 6 Li s 69 -4.594124 5 Li s - 127 -4.494383 7 Li s 98 -4.260788 6 Li s - 16 3.699779 1 Li py 15 3.014612 1 Li px - - Vector 38 Occ=0.000000D+00 E=-1.857930D-02 - MO Center= -2.5D-01, -2.9D-01, -2.7D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.232443 6 Li s 14 -17.355805 1 Li s - 98 6.225616 6 Li s 33 -3.255798 2 H s - 53 -3.229270 4 H s 17 -2.846495 1 Li pz - 15 -2.711601 1 Li px 43 2.537941 3 H s - 99 -2.421904 6 Li px 101 -2.358686 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.641342D-02 - MO Center= -6.0D-01, 7.4D-01, -5.5D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.352944 5 Li s 131 -24.489180 7 Li s - 15 -11.477345 1 Li px 17 11.428156 1 Li pz - 69 -5.478543 5 Li s 127 5.503749 7 Li s - 75 -4.187394 5 Li py 133 4.157128 7 Li py - 11 4.097698 1 Li px 74 -3.987290 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.540258D-02 - MO Center= -2.2D+00, -4.5D-01, -2.2D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.960436 1 Li s 131 -13.083900 7 Li s - 73 -11.398654 5 Li s 102 9.680032 6 Li s - 10 -8.040008 1 Li s 132 -3.245928 7 Li px - 76 -3.078386 5 Li pz 53 3.016237 4 H s - 33 2.937571 2 H s 13 -2.722136 1 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.334047D-02 - MO Center= 6.3D-01, 7.6D-01, 6.4D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.419530 1 Li s 73 -15.363255 5 Li s - 131 -15.185785 7 Li s 102 -13.352306 6 Li s - 16 6.810746 1 Li py 98 -4.913596 6 Li s - 10 4.296315 1 Li s 74 4.038478 5 Li px - 134 4.034701 7 Li pz 150 2.258616 8 H s - - Vector 42 Occ=0.000000D+00 E= 1.990649D-03 - MO Center= 5.1D-02, -1.2D+00, 7.9D-03, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.506969 1 Li s 102 11.864407 6 Li s - 73 -11.508457 5 Li s 131 -10.911529 7 Li s - 10 4.954787 1 Li s 69 -4.061607 5 Li s - 98 -4.047494 6 Li s 127 -4.060285 7 Li s - 16 3.180527 1 Li py 76 -2.039808 5 Li pz - - Vector 43 Occ=0.000000D+00 E= 3.208558D-03 - MO Center= 2.6D-02, 5.7D-01, -5.9D-02, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.097244 6 Li s 14 -5.878029 1 Li s - 10 4.687201 1 Li s 69 -4.569090 5 Li s - 127 -4.470691 7 Li s 98 -3.618882 6 Li s - 53 1.876881 4 H s 103 -1.839085 6 Li px - 105 -1.820163 6 Li pz 33 1.775182 2 H s - - Vector 44 Occ=0.000000D+00 E= 4.270021D-03 - MO Center= -3.3D-01, -2.4D+00, -2.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.772046 7 Li s 73 19.327251 5 Li s - 17 9.410964 1 Li pz 15 -9.265481 1 Li px - 133 2.492704 7 Li py 75 -2.468329 5 Li py - 134 2.331960 7 Li pz 74 -2.223433 5 Li px - 53 1.989933 4 H s 33 -1.954203 2 H s - - Vector 45 Occ=0.000000D+00 E= 8.209965D-03 - MO Center= -7.1D-01, -5.3D-01, -7.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.758767 1 Li s 131 -12.750039 7 Li s - 73 -11.941193 5 Li s 102 -6.169687 6 Li s - 132 -3.021334 7 Li px 17 2.986800 1 Li pz - 76 -2.934382 5 Li pz 98 -2.896977 6 Li s - 15 2.787862 1 Li px 16 2.459046 1 Li py - - Vector 46 Occ=0.000000D+00 E= 9.077761D-03 - MO Center= -9.4D-01, -1.3D+00, -8.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.094661 5 Li s 131 -14.842730 7 Li s - 15 -5.436488 1 Li px 17 5.392842 1 Li pz - 33 -3.167219 2 H s 53 3.083226 4 H s - 75 -2.768835 5 Li py 133 2.637968 7 Li py - 76 1.882767 5 Li pz 74 -1.588270 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.714354D-02 - MO Center= -6.9D-01, -5.6D-01, -5.1D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.249146 5 Li s 131 -19.098528 7 Li s - 17 6.051791 1 Li pz 15 -5.669717 1 Li px - 33 -4.769660 2 H s 53 4.125906 4 H s - 76 4.052118 5 Li pz 102 -3.489152 6 Li s - 74 -3.083125 5 Li px 69 -3.043861 5 Li s - - Vector 48 Occ=0.000000D+00 E= 1.729309D-02 - MO Center= 4.9D-01, -1.6D+00, 3.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.576824 6 Li s 131 -17.006744 7 Li s - 73 -9.733751 5 Li s 98 -7.782739 6 Li s - 14 6.811492 1 Li s 132 -3.827230 7 Li px - 103 -3.533944 6 Li px 105 -2.950939 6 Li pz - 53 2.910018 4 H s 16 2.814890 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.328333D-02 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.427466 1 Li s 102 -22.493567 6 Li s - 15 4.658384 1 Li px 17 4.589614 1 Li pz - 103 3.893769 6 Li px 105 3.786972 6 Li pz - 98 3.179770 6 Li s 10 -3.135255 1 Li s - 16 2.514529 1 Li py 127 -1.568111 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.727950D-02 - MO Center= -5.6D-01, -5.3D-01, -4.7D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.201219 2 H s 53 -2.170737 4 H s - 105 -2.052928 6 Li pz 103 1.986335 6 Li px - 128 -1.607747 7 Li px 134 1.562073 7 Li pz - 74 -1.553644 5 Li px 15 -1.537952 1 Li px - 17 1.535125 1 Li pz 72 1.529966 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.820314D-02 - MO Center= -1.7D-01, -1.1D+00, -1.7D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.733776 5 Li s 131 -28.777908 7 Li s - 17 9.370496 1 Li pz 15 -9.257408 1 Li px - 53 -4.687535 4 H s 33 4.611831 2 H s - 76 4.353078 5 Li pz 132 -4.301932 7 Li px - 69 -4.120021 5 Li s 127 3.990940 7 Li s - - Vector 52 Occ=0.000000D+00 E= 3.088815D-02 - MO Center= 5.5D-01, -1.5D+00, 6.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.211533 1 Li s 102 -9.461592 6 Li s - 98 -6.695580 6 Li s 131 -5.919999 7 Li s - 73 -4.846031 5 Li s 33 3.962140 2 H s - 53 3.697877 4 H s 99 2.132341 6 Li px - 101 2.084352 6 Li pz 100 -1.929182 6 Li py - - Vector 53 Occ=0.000000D+00 E= 3.355565D-02 - MO Center= -8.0D-01, -6.2D-01, -8.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 47.772331 1 Li s 102 -16.940088 6 Li s - 73 -15.299871 5 Li s 131 -14.463508 7 Li s - 16 5.082198 1 Li py 127 -4.452571 7 Li s - 69 -4.408379 5 Li s 53 3.721650 4 H s - 33 3.516509 2 H s 15 3.338576 1 Li px - - Vector 54 Occ=0.000000D+00 E= 4.931924D-02 - MO Center= -6.8D-01, -1.8D+00, -6.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.209792 1 Li s 131 -14.812586 7 Li s - 73 -14.625127 5 Li s 10 -13.579364 1 Li s - 102 -8.656593 6 Li s 69 4.840187 5 Li s - 127 4.816509 7 Li s 98 4.383238 6 Li s - 16 4.130167 1 Li py 53 -3.975235 4 H s - - Vector 55 Occ=0.000000D+00 E= 6.180903D-02 - MO Center= -7.8D-01, -1.1D+00, -7.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.123587 1 Li s 131 -6.947795 7 Li s - 73 -6.247514 5 Li s 98 -5.769096 6 Li s - 102 4.596240 6 Li s 10 -3.468612 1 Li s - 16 2.753722 1 Li py 53 2.690281 4 H s - 12 -2.438134 1 Li py 33 2.425375 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.538377D-02 - MO Center= 5.4D-03, -4.2D-01, -2.7D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.543664 5 Li s 131 -10.109017 7 Li s - 69 -4.885854 5 Li s 127 4.703424 7 Li s - 33 -4.549371 2 H s 53 4.328514 4 H s - 17 2.930372 1 Li pz 15 -2.827631 1 Li px - 76 2.171848 5 Li pz 132 -2.090452 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.884209D-02 - MO Center= 4.2D-01, 3.3D+00, 4.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.007370 6 Li s 14 -12.280983 1 Li s - 150 -5.476304 8 H s 43 5.395740 3 H s - 73 -2.926470 5 Li s 98 2.830437 6 Li s - 103 -2.838631 6 Li px 105 -2.819966 6 Li pz - 131 -2.775939 7 Li s 42 -2.751418 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.913232D-02 - MO Center= -5.2D-01, -1.2D+00, -6.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.451166 4 H s 33 -7.404305 2 H s - 10 7.118407 1 Li s 102 -6.720489 6 Li s - 14 6.675421 1 Li s 11 2.602820 1 Li px - 13 2.197180 1 Li pz 12 1.524583 1 Li py - 127 1.392373 7 Li s 103 1.297593 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.141768D-02 - MO Center= -6.3D-01, -1.4D+00, -5.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.640910 5 Li s 131 5.622297 7 Li s - 69 5.175302 5 Li s 127 -5.143035 7 Li s - 13 4.099332 1 Li pz 11 -3.810998 1 Li px - 17 -3.059264 1 Li pz 15 3.030905 1 Li px - 130 1.791169 7 Li pz 70 -1.677437 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.953218D-02 - MO Center= -1.0D-02, -8.4D-01, -4.7D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.577425 1 Li s 98 -6.015134 6 Li s - 73 -5.512289 5 Li s 131 -5.528664 7 Li s - 10 4.888224 1 Li s 69 -3.454199 5 Li s - 53 3.365901 4 H s 33 3.332020 2 H s - 127 -3.340079 7 Li s 16 1.812986 1 Li py - - Vector 61 Occ=0.000000D+00 E= 1.195901D-01 - MO Center= -6.9D-01, -5.5D-01, -6.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.251838 4 H s 33 2.234636 2 H s - 13 -1.026552 1 Li pz 11 0.993117 1 Li px - 32 -0.938319 2 H s 52 0.939359 4 H s - 83 0.640569 5 Li dxx 146 -0.633992 7 Li dzz - 87 -0.414921 5 Li dyz 142 0.416626 7 Li dxy - - Vector 62 Occ=0.000000D+00 E= 1.212907D-01 - MO Center= -6.3D-02, -9.5D-01, -2.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.005710 2 H s 10 -2.096307 1 Li s - 98 1.732929 6 Li s 13 -1.427475 1 Li pz - 14 -1.331391 1 Li s 73 1.313294 5 Li s - 101 -1.029232 6 Li pz 94 -0.956266 6 Li s - 95 0.719130 6 Li px 99 -0.712184 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.215625D-01 - MO Center= -3.2D-01, -8.5D-01, -1.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.134423 4 H s 33 -2.842171 2 H s - 11 -1.875557 1 Li px 131 1.456497 7 Li s - 13 1.231588 1 Li pz 15 0.990140 1 Li px - 32 0.950257 2 H s 10 -0.914932 1 Li s - 17 -0.819183 1 Li pz 98 0.786171 6 Li s - - Vector 64 Occ=0.000000D+00 E= 1.374146D-01 - MO Center= -5.9D-01, -8.4D-01, -5.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.318679 1 Li s 98 -2.649238 6 Li s - 69 -2.455752 5 Li s 127 -2.439582 7 Li s - 33 2.038258 2 H s 53 2.002978 4 H s - 14 1.671243 1 Li s 12 1.085894 1 Li py - 6 -0.949701 1 Li s 99 0.841876 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.546628D-01 - MO Center= -7.3D-01, -5.7D-01, -7.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.566318 5 Li s 131 -3.546438 7 Li s - 33 -2.563394 2 H s 53 2.559984 4 H s - 17 1.557234 1 Li pz 15 -1.530793 1 Li px - 85 -0.949300 5 Li dxz 143 0.937490 7 Li dxz - 69 -0.758010 5 Li s 127 0.745273 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.600854D-01 - MO Center= -5.5D-01, -6.9D-01, -5.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.827429 1 Li s 98 -4.202034 6 Li s - 53 2.810215 4 H s 33 2.755166 2 H s - 14 2.727332 1 Li s 69 -2.158737 5 Li s - 127 -2.131272 7 Li s 12 1.646758 1 Li py - 131 -1.528444 7 Li s 73 -1.498116 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.670157D-01 - MO Center= 1.1D-01, -9.5D-01, 1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.934041 7 Li dxy 87 -0.919864 5 Li dyz - 116 -0.919236 6 Li dyz 113 0.909256 6 Li dxy - 33 0.865825 2 H s 53 -0.848224 4 H s - 52 -0.778715 4 H s 32 0.766272 2 H s - 84 -0.650378 5 Li dxy 145 0.639518 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.913318D-01 - MO Center= -2.9D-02, -6.7D-01, -3.3D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.883331 6 Li s 10 2.485756 1 Li s - 98 -2.307111 6 Li s 73 -1.816831 5 Li s - 131 -1.771345 7 Li s 14 -1.238254 1 Li s - 87 -1.035225 5 Li dyz 142 -1.023808 7 Li dxy - 103 -0.845092 6 Li px 105 -0.836458 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.047970D-01 - MO Center= 6.8D-02, -1.2D+00, 5.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.158041 1 Li s 33 3.324238 2 H s - 53 3.272560 4 H s 69 -2.892853 5 Li s - 127 -2.868108 7 Li s 10 2.630892 1 Li s - 73 -2.102217 5 Li s 131 -2.033642 7 Li s - 98 -1.752537 6 Li s 114 1.592144 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.158265D-01 - MO Center= -4.7D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.240934 4 H s 33 3.009151 2 H s - 131 2.880967 7 Li s 73 -2.778778 5 Li s - 17 -1.685081 1 Li pz 15 1.634676 1 Li px - 7 1.361240 1 Li px 9 -1.354177 1 Li pz - 145 1.047010 7 Li dyz 84 -1.040300 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.210207D-01 - MO Center= 1.2D-01, -1.1D+00, 1.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.127263 6 Li s 14 -2.951351 1 Li s - 10 2.445651 1 Li s 127 -2.195482 7 Li s - 69 -2.137725 5 Li s 53 -2.040247 4 H s - 33 -2.000899 2 H s 99 -1.547233 6 Li px - 101 -1.503700 6 Li pz 131 1.508653 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.421728D-01 - MO Center= 2.9D-02, -1.0D+00, 3.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.651697 2 H s 53 -2.607967 4 H s - 73 -2.574580 5 Li s 131 2.524352 7 Li s - 69 2.490799 5 Li s 127 -2.471565 7 Li s - 32 1.670171 2 H s 52 -1.655243 4 H s - 7 0.986180 1 Li px 9 -0.968762 1 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.441592D-01 - MO Center= -3.5D-01, -1.5D+00, -3.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.325934 1 Li s 98 -4.814096 6 Li s - 33 4.274439 2 H s 53 4.254389 4 H s - 102 -1.977472 6 Li s 6 -1.796861 1 Li s - 131 -1.535061 7 Li s 73 -1.487060 5 Li s - 99 1.262933 6 Li px 101 1.251423 6 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.628026D-01 - MO Center= -8.6D-01, -1.3D+00, -8.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.466397 1 Li dxx 29 -1.471897 1 Li dzz - 52 -1.097049 4 H s 32 1.054397 2 H s - 33 -0.859020 2 H s 53 0.782137 4 H s - 127 0.781782 7 Li s 69 -0.773173 5 Li s - 146 -0.547904 7 Li dzz 83 0.543838 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.766634D-01 - MO Center= 2.5D-01, -1.0D+00, 1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.440492 1 Li s 53 4.634871 4 H s - 33 4.496809 2 H s 131 -4.452470 7 Li s - 94 -4.158008 6 Li s 73 -4.125135 5 Li s - 52 4.092339 4 H s 32 3.988601 2 H s - 95 2.924407 6 Li px 97 2.892259 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.851436D-01 - MO Center= -6.6D-01, -8.9D-01, -6.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.142764 1 Li s 102 -5.255928 6 Li s - 73 -3.441213 5 Li s 131 -3.370050 7 Li s - 53 -2.063416 4 H s 33 -2.023850 2 H s - 98 1.675428 6 Li s 27 1.296827 1 Li dyy - 10 1.174314 1 Li s 12 1.037280 1 Li py - - Vector 77 Occ=0.000000D+00 E= 3.008145D-01 - MO Center= -4.1D-01, -9.3D-01, -4.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.072892 5 Li s 131 -10.105779 7 Li s - 53 4.696011 4 H s 52 4.658813 4 H s - 32 -4.608499 2 H s 33 -4.629843 2 H s - 65 -3.280845 5 Li s 123 3.266526 7 Li s - 68 -3.164663 5 Li pz 124 3.115623 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.039367D-01 - MO Center= 6.5D-02, -9.1D-01, 3.5D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.918538 1 Li s 102 -8.204880 6 Li s - 10 -7.264102 1 Li s 6 -3.662599 1 Li s - 94 3.586345 6 Li s 7 -3.394283 1 Li px - 9 -3.213778 1 Li pz 98 3.190327 6 Li s - 97 -2.941910 6 Li pz 95 -2.774767 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.255291D-01 - MO Center= -3.6D-01, -4.4D-01, -2.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.711909 6 Li s 14 -4.384657 1 Li s - 123 2.929054 7 Li s 26 2.895690 1 Li dxz - 65 2.787910 5 Li s 94 -2.714779 6 Li s - 131 -2.565823 7 Li s 10 -2.252303 1 Li s - 127 2.243136 7 Li s 69 2.146803 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.430577D-01 - MO Center= -4.0D-01, -4.5D-01, -4.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.841274 5 Li s 131 -8.620601 7 Li s - 9 -3.225335 1 Li pz 32 3.191005 2 H s - 52 -3.159048 4 H s 7 3.132173 1 Li px - 53 -2.931023 4 H s 33 2.893956 2 H s - 17 2.602980 1 Li pz 15 -2.580313 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.508471D-01 - MO Center= 1.2D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.597561 1 Li s 131 -3.957167 7 Li s - 73 -3.724931 5 Li s 102 -3.423545 6 Li s - 6 -2.681977 1 Li s 10 -1.857661 1 Li s - 98 1.599927 6 Li s 42 -1.558313 3 H s - 149 -1.439252 8 H s 127 1.387691 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.531794D-01 - MO Center= -1.3D-01, -1.7D-01, -8.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.761361 1 Li s 10 -3.568424 1 Li s - 6 -2.321849 1 Li s 131 -2.291679 7 Li s - 73 -2.236492 5 Li s 27 1.062394 1 Li dyy - 26 1.054152 1 Li dxz 69 0.723167 5 Li s - 127 0.699733 7 Li s 42 0.673129 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.615047D-01 - MO Center= -7.3D-01, -2.7D-01, -7.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.292625 7 Li s 9 -1.249028 1 Li pz - 7 1.230992 1 Li px 73 -1.233391 5 Li s - 28 -1.159519 1 Li dyz 25 1.153422 1 Li dxy - 66 1.097422 5 Li px 126 -1.086444 7 Li pz - 53 0.934338 4 H s 33 -0.903168 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.670269D-01 - MO Center= -8.0D-01, -9.1D-01, -7.3D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.706904 7 Li s 69 1.678293 5 Li s - 131 1.250633 7 Li s 73 -1.232379 5 Li s - 28 1.187845 1 Li dyz 25 -1.164847 1 Li dxy - 13 1.054665 1 Li pz 11 -1.037806 1 Li px - 85 -0.951526 5 Li dxz 143 0.948512 7 Li dxz - - Vector 85 Occ=0.000000D+00 E= 3.688123D-01 - MO Center= -5.9D-01, -4.0D-01, -5.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.027854 1 Li s 102 -4.804598 6 Li s - 73 -2.500807 5 Li s 131 -2.466785 7 Li s - 15 1.030054 1 Li px 16 1.013061 1 Li py - 17 1.008587 1 Li pz 103 0.892540 6 Li px - 105 0.873206 6 Li pz 32 0.842241 2 H s - - Vector 86 Occ=0.000000D+00 E= 3.760621D-01 - MO Center= -4.4D-01, -9.7D-01, -4.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.820330 4 H s 33 2.696438 2 H s - 98 -2.155486 6 Li s 10 1.928355 1 Li s - 6 1.606621 1 Li s 67 1.205063 5 Li py - 125 1.143957 7 Li py 32 1.119700 2 H s - 52 1.073637 4 H s 69 -1.061505 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.777244D-01 - MO Center= 4.2D-01, -9.3D-01, 3.3D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.171415 5 Li s 131 -1.056278 7 Li s - 33 -0.987195 2 H s 53 0.655053 4 H s - 65 -0.640670 5 Li s 91 -0.584545 6 Li px - 99 -0.584914 6 Li px 93 0.581157 6 Li pz - 97 -0.532925 6 Li pz 101 0.524961 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.876795D-01 - MO Center= -3.5D-01, -1.5D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.214045 1 Li s 73 -4.909521 5 Li s - 131 -4.814861 7 Li s 94 -2.806953 6 Li s - 98 -2.234787 6 Li s 112 2.037443 6 Li dxx - 117 2.010770 6 Li dzz 115 1.891397 6 Li dyy - 9 -1.630657 1 Li pz 7 -1.578380 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.969421D-01 - MO Center= -8.1D-01, -9.5D-01, -6.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.009154 1 Li px 131 2.975086 7 Li s - 9 -2.909078 1 Li pz 73 -2.912500 5 Li s - 53 2.540836 4 H s 33 -2.266163 2 H s - 146 2.074611 7 Li dzz 11 -2.044398 1 Li px - 13 2.003340 1 Li pz 83 -1.965303 5 Li dxx - - Vector 90 Occ=0.000000D+00 E= 3.982804D-01 - MO Center= 6.9D-01, -9.3D-01, 5.5D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.921754 1 Li s 102 -3.308032 6 Li s - 96 1.579869 6 Li py 33 1.550567 2 H s - 53 1.206954 4 H s 92 -1.053911 6 Li py - 94 -1.050176 6 Li s 26 0.988050 1 Li dxz - 100 -0.978183 6 Li py 131 -0.971754 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.196852D-01 - MO Center= -4.5D-01, -1.5D+00, -4.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.936672 1 Li s 26 -3.798187 1 Li dxz - 73 -3.078646 5 Li s 131 -3.052043 7 Li s - 102 -2.554290 6 Li s 6 -2.451357 1 Li s - 10 -2.435435 1 Li s 7 -1.986887 1 Li px - 9 -1.971329 1 Li pz 95 -1.933681 6 Li px - - Vector 92 Occ=0.000000D+00 E= 4.273453D-01 - MO Center= -5.5D-01, -1.8D+00, -5.4D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.930462 1 Li s 9 2.741181 1 Li pz - 7 2.706522 1 Li px 26 2.546744 1 Li dxz - 95 2.199393 6 Li px 97 2.197273 6 Li pz - 131 -2.172543 7 Li s 73 -2.133140 5 Li s - 114 -2.076915 6 Li dxz 24 1.523814 1 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.413258D-01 - MO Center= 3.2D-03, -1.1D+00, -1.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.499359 2 H s 9 -3.823415 1 Li pz - 7 3.767388 1 Li px 52 -3.771833 4 H s - 95 2.381526 6 Li px 97 -2.047388 6 Li pz - 13 1.805199 1 Li pz 127 -1.762526 7 Li s - 28 -1.750443 1 Li dyz 11 -1.730502 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.459359D-01 - MO Center= -3.0D-01, -1.1D+00, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.128684 4 H s 14 -4.469569 1 Li s - 32 4.361184 2 H s 102 2.876193 6 Li s - 124 -2.469098 7 Li px 68 -2.354538 5 Li pz - 97 2.209097 6 Li pz 117 -2.178409 6 Li dzz - 141 -2.053381 7 Li dxx 112 -1.978597 6 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.668667D-01 - MO Center= -3.2D-01, -1.0D-02, -3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.595431 1 Li dxx 29 3.605728 1 Li dzz - 10 -2.467128 1 Li s 6 -2.401390 1 Li s - 98 2.404022 6 Li s 14 -2.350365 1 Li s - 27 2.253254 1 Li dyy 7 2.099949 1 Li px - 9 2.103494 1 Li pz 8 2.092140 1 Li py - - Vector 96 Occ=0.000000D+00 E= 4.678428D-01 - MO Center= 4.4D-01, 3.1D+00, 4.5D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.875160 5 Li s 131 -1.824515 7 Li s - 127 1.523821 7 Li s 69 -1.482328 5 Li s - 52 -1.450691 4 H s 32 1.353244 2 H s - 7 1.044884 1 Li px 9 -0.977238 1 Li pz - 33 -0.676561 2 H s 53 0.652754 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.835607D-01 - MO Center= -9.1D-02, -1.2D+00, -7.4D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.197635 2 H s 52 -4.111425 4 H s - 68 1.942692 5 Li pz 124 -1.949911 7 Li px - 33 -1.772619 2 H s 53 1.712272 4 H s - 141 -1.719749 7 Li dxx 88 1.708604 5 Li dzz - 123 1.196501 7 Li s 65 -1.180703 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.064306D-01 - MO Center= 2.5D-01, 1.5D+00, 2.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.890908 6 Li s 102 -3.017872 6 Li s - 33 -2.937851 2 H s 53 -2.923450 4 H s - 52 2.088828 4 H s 29 -2.067065 1 Li dzz - 24 -2.056349 1 Li dxx 32 2.038280 2 H s - 8 -1.896563 1 Li py 73 1.530388 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.762 0.911 0.809 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.901 0.784 0.866 0.939 0.973 0.957 0.719 0.855 0.654 0.581 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.625 0.744 0.885 0.749 0.614 0.806 0.806 0.942 0.758 0.737 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.913 0.898 0.901 0.901 0.868 0.913 0.887 0.920 0.958 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 46 43 47 49 50 48 - overlap 0.938 0.824 0.755 0.718 0.782 0.871 0.844 0.687 0.888 0.728 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 51 52 54 55 56 58 57 59 60 - overlap 0.671 0.880 0.782 0.953 0.907 0.964 0.917 0.953 0.976 0.939 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.928 0.859 0.854 0.956 0.969 0.987 0.974 0.950 0.949 0.959 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 76 75 78 77 79 81 - overlap 0.947 0.967 0.988 0.979 0.959 0.973 0.970 0.967 0.897 0.988 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 87 85 83 88 86 90 89 - overlap 0.972 0.877 0.958 0.820 0.780 0.782 0.935 0.717 0.931 0.906 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.850 0.741 0.962 0.807 0.998 0.949 0.997 0.989 0.988 0.987 + beta 91 93 92 94 95 96 97 98 99 100 + overlap 0.732 0.987 0.835 0.845 0.969 0.988 0.990 0.994 0.996 0.997 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.992 0.997 0.999 0.999 0.997 0.994 0.985 0.956 1.000 0.960 + overlap 0.996 0.997 0.999 0.999 0.995 0.994 0.994 0.988 0.999 0.993 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 119 118 120 123 - overlap 0.992 0.953 0.803 0.912 0.598 0.590 0.646 0.655 0.788 0.840 + beta 111 114 115 112 113 117 120 121 119 118 + overlap 0.992 0.898 0.756 0.903 0.704 0.712 0.802 0.591 0.805 0.741 alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 124 125 126 127 128 129 130 - overlap 0.543 0.722 0.847 0.629 0.656 0.750 0.985 0.976 0.983 0.979 + beta 117 116 124 123 125 126 127 128 130 129 + overlap 0.532 0.636 0.770 0.676 0.843 0.913 0.997 0.987 0.983 0.996 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.976 0.994 0.959 0.993 0.947 0.983 1.000 0.982 0.982 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.969 1.000 0.969 0.999 0.960 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.959 0.997 1.000 0.982 0.983 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7552 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.48211590 y = -1.29889084 z = -0.48057868 - - moments of inertia (a.u.) - ------------------ - 481.097513052304 -9.192848480863 138.621891818160 - -9.192848480863 611.859849292026 -8.651490314258 - 138.621891818160 -8.651490314258 477.001188148918 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.298735 4.229074 1.189452 -5.119791 - 1 0 1 0 -1.329172 6.398395 5.257797 -12.985364 - 1 0 0 1 0.268514 4.159570 1.207021 -5.098077 - - 2 2 0 0 2.120561 -79.232437 -58.398855 139.751853 - 2 1 1 0 -0.776006 -12.123588 -8.743502 20.091084 - 2 1 0 1 -12.835061 21.463554 25.037793 -59.336408 - 2 0 2 0 -11.349838 -87.296832 -79.749390 155.696384 - 2 0 1 1 -0.826696 -12.077814 -8.817134 20.068252 - 2 0 0 2 2.619644 -79.815201 -59.321487 141.756332 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.818537 -3.159780 -1.805228 -0.000018 0.000531 -0.000059 - 2 h -1.832753 -2.488657 2.331916 0.000584 -0.000038 -0.000310 - 3 h 0.518827 6.746604 0.545748 0.001559 -0.000396 0.001562 - 4 h 2.314401 -2.464137 -1.905708 -0.000262 0.000119 0.000135 - 5 li 2.377142 -0.704026 -5.402745 -0.000904 0.000202 0.000003 - 6 li 2.224472 -2.571008 2.178319 0.001140 -0.000555 0.001276 - 7 li -5.366354 -0.728902 2.453253 -0.000346 0.000382 -0.000853 - 8 h 1.629568 6.711975 1.659171 -0.001753 -0.000245 -0.001754 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.57 | - ---------------------------------------- - | WALL | 0.01 | 4.57 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -29.70676362 -2.6D-04 0.00175 0.00085 0.12658 0.22870 2158.4 - - - Limiting step in negative mode 1 eval=-9.5D-04 grad=-9.1D-04 step= 9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2106.5 - Time prior to 1st pass: 2106.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7068486425 -4.61D+01 1.48D-04 1.97D-05 2110.4 - 6.60D-05 1.72D-05 - d= 0,ls=0.0,diis 2 -29.7068690148 -2.04D-05 1.11D-04 2.61D-06 2114.2 - 2.64D-05 2.51D-06 - d= 0,ls=0.0,diis 3 -29.7068714822 -2.47D-06 5.36D-05 6.04D-07 2118.1 - 9.77D-06 5.09D-07 - d= 0,ls=0.0,diis 4 -29.7068723289 -8.47D-07 1.15D-05 6.94D-08 2121.9 - 3.96D-06 5.78D-08 - d= 0,ls=0.0,diis 5 -29.7068724010 -7.21D-08 1.17D-05 2.63D-08 2125.8 - 1.66D-06 1.19D-08 - d= 0,ls=0.0,diis 6 -29.7068724099 -8.88D-09 6.23D-06 2.24D-08 2129.8 - 9.94D-07 9.23D-09 - - - Total DFT energy = -29.706872409913 - One electron energy = -71.542480712101 - Coulomb energy = 31.288751135702 - Exchange-Corr. energy = -5.833486176319 - Nuclear repulsion energy = 16.380343342804 - - Numeric. integr. density = 15.000001901958 - - Total iterative time = 23.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782159D+00 - MO Center= -2.8D+00, -3.8D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587350 7 Li s 119 0.435992 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781858D+00 - MO Center= 1.3D+00, -3.7D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587328 5 Li s 61 0.436016 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774835D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587371 6 Li s 90 0.435450 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.748108D+00 - MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588041 1 Li s 2 0.431593 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.552038D-01 - MO Center= 5.6D-01, 3.6D+00, 5.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246842 3 H s 148 0.246476 8 H s - 42 0.192816 3 H s 149 0.192034 8 H s - 40 0.182162 3 H s 147 0.182431 8 H s - 14 -0.152820 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.901275D-01 - MO Center= 5.2D-02, -1.3D+00, 2.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.256983 4 H s 32 0.255007 2 H s - 94 0.239387 6 Li s 6 0.197006 1 Li s - 51 0.167681 4 H s 31 0.166668 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.607438D-01 - MO Center= 3.9D-02, -1.3D+00, 3.8D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.310345 2 H s 52 -0.309378 4 H s - 31 0.188118 2 H s 51 -0.187302 4 H s - 123 0.164185 7 Li s 65 -0.163185 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676516D-01 - MO Center= -1.5D+00, -6.0D-01, -1.5D+00, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.339035 1 Li s 102 -0.323586 6 Li s - 14 0.319572 1 Li s 123 0.232048 7 Li s - 65 0.227583 5 Li s 6 0.204953 1 Li s - 98 -0.198218 6 Li s 94 -0.154378 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.440481D-01 - MO Center= -1.4D+00, -1.7D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.526387 5 Li s 131 -0.525596 7 Li s - 123 -0.323049 7 Li s 65 0.321381 5 Li s - 69 0.316325 5 Li s 127 -0.315215 7 Li s - 124 0.154551 7 Li px 68 -0.152165 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.298762D-01 - MO Center= 7.2D-01, -4.0D-01, 6.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.691925 6 Li s 69 0.302998 5 Li s - 127 0.297105 7 Li s 94 0.273825 6 Li s - 6 -0.232347 1 Li s 131 -0.227986 7 Li s - 73 -0.222726 5 Li s 98 0.198009 6 Li s - 99 0.171941 6 Li px 101 0.168290 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.214963D-01 - MO Center= -2.0D-01, -2.3D+00, -2.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.237335 1 Li s 73 -1.080327 5 Li s - 131 -1.078399 7 Li s 98 0.419787 6 Li s - 16 0.267456 1 Li py 10 0.247233 1 Li s - 33 -0.195908 2 H s 76 -0.195148 5 Li pz - 53 -0.192484 4 H s 132 -0.192878 7 Li px - - Vector 12 Occ=0.000000D+00 E=-1.149606D-01 - MO Center= 3.3D-01, -7.4D-01, 3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.435987 6 Li s 14 -0.668938 1 Li s - 73 -0.403223 5 Li s 131 -0.399145 7 Li s - 99 0.274004 6 Li px 101 0.270520 6 Li pz - 94 0.251372 6 Li s 10 0.223168 1 Li s - 103 -0.190933 6 Li px 70 -0.189664 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.113910D-01 - MO Center= 2.1D-01, -2.5D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.088795 5 Li s 131 -2.081460 7 Li s - 17 0.673212 1 Li pz 15 -0.666048 1 Li px - 53 -0.445958 4 H s 33 0.440220 2 H s - 70 0.340574 5 Li px 130 -0.339349 7 Li pz - 76 0.323742 5 Li pz 132 -0.319491 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.412942D-02 - MO Center= -6.6D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.435163 5 Li py 129 -0.436120 7 Li py - 73 0.355699 5 Li s 131 -0.343950 7 Li s - 15 -0.249378 1 Li px 17 0.240738 1 Li pz - 53 0.209203 4 H s 33 -0.203698 2 H s - 99 -0.186315 6 Li px 101 0.187194 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.212451D-02 - MO Center= 6.3D-01, -5.4D-01, 5.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.557837 6 Li s 14 2.344742 1 Li s - 43 0.618218 3 H s 150 -0.615253 8 H s - 100 -0.590503 6 Li py 104 -0.492765 6 Li py - 15 0.428307 1 Li px 17 0.430345 1 Li pz - 103 0.402709 6 Li px 105 0.394427 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.227871D-02 - MO Center= -9.1D-02, -5.1D-02, -9.0D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.585798 6 Li s 14 0.558412 1 Li s - 53 -0.410673 4 H s 33 -0.406288 2 H s - 131 0.402549 7 Li s 73 0.391875 5 Li s - 12 -0.329243 1 Li py 10 0.315124 1 Li s - 150 0.315014 8 H s 16 -0.306643 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.893601D-02 - MO Center= -4.5D-01, -2.2D-01, -4.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.821397 2 H s 69 -0.809510 5 Li s - 127 -0.808869 7 Li s 53 0.792838 4 H s - 73 0.577978 5 Li s 16 -0.570476 1 Li py - 131 0.549613 7 Li s 102 -0.539148 6 Li s - 128 -0.532090 7 Li px 72 -0.517019 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.543607D-02 - MO Center= 7.8D-01, -9.4D-01, 7.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.407636 4 H s 33 1.383393 2 H s - 101 -0.771149 6 Li pz 99 0.755992 6 Li px - 105 -0.632507 6 Li pz 103 0.612355 6 Li px - 72 0.536161 5 Li pz 128 -0.510603 7 Li px - 69 0.473715 5 Li s 130 0.445150 7 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.165550D-02 - MO Center= -8.3D-01, -1.7D+00, -8.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.713998 1 Li s 102 -6.117326 6 Li s - 73 -2.103815 5 Li s 131 -2.093471 7 Li s - 103 0.880572 6 Li px 105 0.871593 6 Li pz - 98 0.866571 6 Li s 16 0.777344 1 Li py - 10 -0.738893 1 Li s 15 0.730051 1 Li px - - Vector 20 Occ=0.000000D+00 E=-7.003971D-02 - MO Center= -1.3D+00, 1.3D-01, -1.3D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.455277 1 Li s 73 -4.702084 5 Li s - 131 -4.705280 7 Li s 102 3.003665 6 Li s - 43 -0.898938 3 H s 76 -0.896512 5 Li pz - 132 -0.887017 7 Li px 104 0.869214 6 Li py - 150 0.817441 8 H s 98 0.750874 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.643074D-02 - MO Center= 6.4D-01, -1.7D+00, 5.8D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.871374 6 Li s 98 -0.945121 6 Li s - 150 0.760802 8 H s 43 -0.637483 3 H s - 11 0.633899 1 Li px 13 0.632794 1 Li pz - 104 0.626842 6 Li py 131 -0.611242 7 Li s - 76 -0.592684 5 Li pz 132 -0.590965 7 Li px - - Vector 22 Occ=0.000000D+00 E=-6.537279D-02 - MO Center= -2.5D+00, 1.0D+00, -2.4D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.227667 5 Li s 131 -2.171122 7 Li s - 69 -1.409187 5 Li s 127 1.413441 7 Li s - 74 -0.778927 5 Li px 134 0.775948 7 Li pz - 53 0.341344 4 H s 33 -0.329464 2 H s - 128 0.298242 7 Li px 72 -0.292223 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.329015D-02 - MO Center= 1.6D-01, 7.5D-01, 2.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.286722 6 Li pz 103 1.255399 6 Li px - 17 1.149255 1 Li pz 15 -1.139781 1 Li px - 131 1.102351 7 Li s 73 -1.092353 5 Li s - 132 1.059470 7 Li px 76 -1.050305 5 Li pz - 13 0.787754 1 Li pz 11 -0.781710 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.006842D-02 - MO Center= -9.7D-01, 7.4D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.454758 1 Li s 73 -7.006478 5 Li s - 131 -6.965147 7 Li s 10 3.808087 1 Li s - 76 -1.890055 5 Li pz 132 -1.858627 7 Li px - 134 1.603493 7 Li pz 74 1.586934 5 Li px - 102 1.553793 6 Li s 69 -1.413882 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.764927D-02 - MO Center= -2.0D-01, -1.6D+00, -2.1D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.982369 1 Li s 73 -8.712978 5 Li s - 131 -8.714470 7 Li s 102 6.267799 6 Li s - 16 2.007961 1 Li py 15 -1.822168 1 Li px - 134 1.765960 7 Li pz 17 -1.751557 1 Li pz - 74 1.734905 5 Li px 76 -1.185586 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.513212D-02 - MO Center= 2.5D-01, -5.5D-01, 2.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.051008 6 Li s 14 -12.909638 1 Li s - 131 -4.474221 7 Li s 73 -4.421962 5 Li s - 103 -4.067606 6 Li px 105 -4.016624 6 Li pz - 15 -3.427438 1 Li px 17 -3.329986 1 Li pz - 10 -3.187274 1 Li s 98 2.556828 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.341967D-02 - MO Center= -1.1D+00, -3.3D+00, -1.0D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.877243 5 Li s 131 -5.687694 7 Li s - 17 5.329170 1 Li pz 15 -5.203032 1 Li px - 103 1.640811 6 Li px 105 -1.614975 6 Li pz - 74 -0.916520 5 Li px 134 0.872732 7 Li pz - 72 -0.717781 5 Li pz 128 0.718813 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.969948D-02 - MO Center= -1.3D-01, -1.4D+00, -9.2D-02, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.150476 1 Li pz 15 3.103670 1 Li px - 73 -2.525203 5 Li s 131 2.479253 7 Li s - 133 -1.529474 7 Li py 75 1.493410 5 Li py - 76 0.959738 5 Li pz 132 -0.945426 7 Li px - 105 0.769316 6 Li pz 103 -0.753009 6 Li px - - Vector 29 Occ=0.000000D+00 E=-4.770559D-02 - MO Center= -1.5D-01, -1.2D+00, -1.6D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.531184 6 Li s 73 -5.547073 5 Li s - 131 -5.321201 7 Li s 14 2.362687 1 Li s - 132 -1.915209 7 Li px 76 -1.899043 5 Li pz - 103 -1.361929 6 Li px 98 1.338669 6 Li s - 105 -1.336116 6 Li pz 16 1.042929 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.456085D-02 - MO Center= -7.6D-01, -2.3D+00, -7.8D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.950089 1 Li s 102 -11.223022 6 Li s - 131 -8.507141 7 Li s 73 -8.435902 5 Li s - 16 5.468012 1 Li py 17 3.627748 1 Li pz - 15 3.598568 1 Li px 103 1.837895 6 Li px - 105 1.812549 6 Li pz 10 1.778621 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.787723D-02 - MO Center= -5.5D-01, -1.5D+00, -5.0D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.123452 5 Li s 131 -39.690103 7 Li s - 17 15.696577 1 Li pz 15 -15.524428 1 Li px - 134 6.026195 7 Li pz 74 -5.981682 5 Li px - 75 -5.203759 5 Li py 133 5.131550 7 Li py - 76 4.411471 5 Li pz 132 -4.236512 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.677311D-02 - MO Center= 3.4D-01, -1.7D+00, 3.2D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.574641 6 Li s 131 -8.580340 7 Li s - 73 -6.954628 5 Li s 14 3.757454 1 Li s - 132 -3.196148 7 Li px 76 -2.995973 5 Li pz - 104 2.774278 6 Li py 10 2.019935 1 Li s - 98 -1.704899 6 Li s 103 -1.651723 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.304559D-02 - MO Center= 1.7D+00, -1.6D+00, 1.8D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -4.075306 6 Li px 105 4.007624 6 Li pz - 73 3.736404 5 Li s 131 -2.627885 7 Li s - 134 -2.276250 7 Li pz 74 2.049792 5 Li px - 14 -1.621201 1 Li s 76 1.354881 5 Li pz - 132 -1.257328 7 Li px 101 -1.150478 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.239688D-02 - MO Center= -8.9D-01, -1.3D+00, -9.5D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 68.427773 1 Li s 131 -29.416632 7 Li s - 73 -28.700484 5 Li s 102 -8.898078 6 Li s - 16 7.923361 1 Li py 134 6.027303 7 Li pz - 74 5.959173 5 Li px 132 -4.035473 7 Li px - 76 -3.975677 5 Li pz 133 2.643555 7 Li py - - Vector 35 Occ=0.000000D+00 E=-2.775807D-02 - MO Center= -5.6D-01, -9.8D-01, -2.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 52.807033 1 Li s 102 -43.295378 6 Li s - 73 -11.527057 5 Li s 15 10.159573 1 Li px - 103 8.237300 6 Li px 105 6.945845 6 Li pz - 17 6.247128 1 Li pz 131 2.389878 7 Li s - 16 1.996182 1 Li py 76 -1.961801 5 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.751250D-02 - MO Center= -1.3D+00, 5.3D-01, -1.6D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -31.527926 7 Li s 73 30.003535 5 Li s - 14 11.486340 1 Li s 17 10.153743 1 Li pz - 102 -9.883183 6 Li s 132 -6.469198 7 Li px - 15 -6.364632 1 Li px 76 6.375163 5 Li pz - 105 4.473974 6 Li pz 133 3.624905 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.418491D-02 - MO Center= 5.3D-01, 6.3D-02, 4.3D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.848116 1 Li s 14 8.863854 1 Li s - 131 -5.884518 7 Li s 73 -5.509251 5 Li s - 98 -4.805008 6 Li s 69 -4.278985 5 Li s - 127 -4.215757 7 Li s 12 2.399602 1 Li py - 102 2.312109 6 Li s 16 2.240345 1 Li py - - Vector 38 Occ=0.000000D+00 E=-2.237168D-02 - MO Center= -4.2D-01, -7.3D-01, -4.4D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.108798 6 Li s 73 -17.540054 5 Li s - 131 -17.115385 7 Li s 14 13.305895 1 Li s - 10 -4.900212 1 Li s 103 -4.575380 6 Li px - 105 -4.475092 6 Li pz 76 -3.988893 5 Li pz - 132 -3.922159 7 Li px 16 3.427408 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.976891D-02 - MO Center= 4.8D-01, -2.8D-01, 4.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.500619 6 Li s 14 -8.068121 1 Li s - 98 6.438386 6 Li s 73 -4.235535 5 Li s - 131 -3.711870 7 Li s 99 -2.776653 6 Li px - 33 -2.732209 2 H s 53 -2.705679 4 H s - 101 -2.707531 6 Li pz 43 2.646772 3 H s - - Vector 40 Occ=0.000000D+00 E=-1.773147D-02 - MO Center= -4.5D-01, 1.3D+00, -4.3D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.027130 7 Li s 73 19.923804 5 Li s - 17 8.860320 1 Li pz 15 -8.722309 1 Li px - 69 -6.042037 5 Li s 127 6.054556 7 Li s - 13 -4.257614 1 Li pz 11 4.155247 1 Li px - 75 -3.540185 5 Li py 133 3.519147 7 Li py - - Vector 41 Occ=0.000000D+00 E=-1.590910D-02 - MO Center= 9.7D-01, 1.1D+00, 9.7D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.595300 1 Li s 102 -20.009666 6 Li s - 73 -10.639246 5 Li s 131 -10.617972 7 Li s - 16 5.345330 1 Li py 98 -3.458260 6 Li s - 103 3.380662 6 Li px 105 3.349166 6 Li pz - 74 3.132247 5 Li px 134 3.138362 7 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.016867D-03 - MO Center= -3.7D-01, -1.9D+00, -3.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.953756 7 Li s 73 19.787692 5 Li s - 17 10.067565 1 Li pz 15 -9.799315 1 Li px - 133 3.150955 7 Li py 75 -3.105518 5 Li py - 134 2.400377 7 Li pz 74 -2.344441 5 Li px - 33 -1.832644 2 H s 53 1.813404 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.446884D-03 - MO Center= -2.9D-01, -4.1D-01, -2.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.774142 1 Li s 102 -6.461280 6 Li s - 69 3.785447 5 Li s 127 3.772034 7 Li s - 10 -3.281440 1 Li s 73 -2.059615 5 Li s - 128 1.880165 7 Li px 72 1.817952 5 Li pz - 15 1.757059 1 Li px 53 -1.531025 4 H s - - Vector 44 Occ=0.000000D+00 E= 7.926149D-03 - MO Center= 4.2D-01, -2.0D+00, 3.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.099310 1 Li s 73 -18.277109 5 Li s - 131 -18.038516 7 Li s 102 12.106266 6 Li s - 98 -8.006256 6 Li s 10 5.765675 1 Li s - 16 4.129197 1 Li py 76 -3.749702 5 Li pz - 132 -3.697868 7 Li px 69 -3.356195 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.262245D-02 - MO Center= -8.7D-01, -1.7D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.535565 1 Li s 102 -2.160713 6 Li s - 15 1.728695 1 Li px 11 -1.582392 1 Li px - 69 1.519542 5 Li s 105 1.486759 6 Li pz - 73 -1.256415 5 Li s 13 1.178894 1 Li pz - 72 1.150122 5 Li pz 10 -1.047053 1 Li s - - Vector 46 Occ=0.000000D+00 E= 1.287962D-02 - MO Center= 1.6D-02, 8.0D-01, 2.5D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.690024 1 Li s 102 -12.548800 6 Li s - 73 -7.153837 5 Li s 10 -7.069587 1 Li s - 131 -6.845486 7 Li s 98 4.096944 6 Li s - 127 2.912434 7 Li s 17 2.830303 1 Li pz - 103 2.792315 6 Li px 69 2.716962 5 Li s - - Vector 47 Occ=0.000000D+00 E= 1.881401D-02 - MO Center= -2.0D-01, -1.6D+00, -2.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.893166 7 Li s 73 13.738467 5 Li s - 53 6.641506 4 H s 33 -6.602616 2 H s - 17 3.241491 1 Li pz 15 -3.142542 1 Li px - 69 -2.665321 5 Li s 127 2.638183 7 Li s - 132 -2.590136 7 Li px 76 2.558112 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.057041D-02 - MO Center= -1.2D+00, -7.4D-01, -1.2D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.201633 1 Li s 131 -8.925454 7 Li s - 73 -8.851339 5 Li s 102 -4.673531 6 Li s - 16 3.879872 1 Li py 10 -3.799832 1 Li s - 15 3.399007 1 Li px 17 3.403891 1 Li pz - 76 -2.256784 5 Li pz 132 -2.252405 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.630396D-02 - MO Center= -1.5D-01, -8.5D-01, -9.9D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.502481 5 Li s 131 -3.476430 7 Li s - 103 -2.062759 6 Li px 105 2.053509 6 Li pz - 101 -1.935683 6 Li pz 99 1.901833 6 Li px - 127 1.536993 7 Li s 69 -1.474255 5 Li s - 53 -1.250683 4 H s 128 1.209631 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.783709D-02 - MO Center= -2.5D-02, -9.3D-01, -1.8D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.798285 6 Li s 14 -21.534438 1 Li s - 98 -9.464846 6 Li s 69 3.791746 5 Li s - 103 -3.794220 6 Li px 105 -3.741414 6 Li pz - 127 3.748335 7 Li s 15 -3.303989 1 Li px - 17 -3.226794 1 Li pz 10 2.500185 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.285572D-02 - MO Center= -3.6D-01, -7.8D-01, -3.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.285233 6 Li s 131 -4.323579 7 Li s - 73 -3.694316 5 Li s 10 -3.003075 1 Li s - 98 2.960246 6 Li s 53 2.096314 4 H s - 33 2.045026 2 H s 100 1.991133 6 Li py - 43 1.859317 3 H s 72 -1.607733 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.802384D-02 - MO Center= -7.0D-01, -3.9D-01, -7.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 29.478982 5 Li s 131 -29.151185 7 Li s - 17 9.823248 1 Li pz 15 -9.699331 1 Li px - 69 -4.455710 5 Li s 127 4.464623 7 Li s - 76 4.105316 5 Li pz 132 -4.027846 7 Li px - 74 -3.848915 5 Li px 134 3.856153 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.083701D-02 - MO Center= -3.7D-01, -2.0D+00, -3.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.039480 1 Li s 102 -14.102633 6 Li s - 131 -13.331055 7 Li s 73 -12.870993 5 Li s - 33 4.922908 2 H s 53 4.911358 4 H s - 98 -3.698181 6 Li s 16 3.540743 1 Li py - 10 -3.080639 1 Li s 17 2.768108 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.132430D-02 - MO Center= -4.6D-01, -1.8D+00, -4.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.641268 1 Li s 73 -12.713393 5 Li s - 131 -12.650603 7 Li s 10 -10.390238 1 Li s - 53 -4.886196 4 H s 33 -4.816020 2 H s - 69 4.600814 5 Li s 127 4.549974 7 Li s - 102 -4.439347 6 Li s 98 3.861213 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.382583D-02 - MO Center= -9.0D-01, -6.1D-01, -9.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.469059 1 Li s 102 -6.317591 6 Li s - 131 4.500654 7 Li s 127 -4.133275 7 Li s - 98 4.014804 6 Li s 69 -3.768513 5 Li s - 73 3.426012 5 Li s 12 3.378383 1 Li py - 53 -2.314963 4 H s 130 2.156946 7 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.753249D-02 - MO Center= 3.1D-02, -4.5D-01, 2.9D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.200203 5 Li s 131 -11.969868 7 Li s - 69 -4.667014 5 Li s 33 -4.583280 2 H s - 127 4.404150 7 Li s 53 4.260479 4 H s - 17 3.253557 1 Li pz 15 -3.114945 1 Li px - 76 2.580597 5 Li pz 132 -2.528487 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.592027D-02 - MO Center= -5.4D-01, -1.1D+00, -5.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.485660 1 Li s 102 -9.159139 6 Li s - 53 -6.608142 4 H s 33 -6.566503 2 H s - 10 5.324059 1 Li s 11 2.734009 1 Li px - 13 2.576747 1 Li pz 127 2.077887 7 Li s - 69 2.003268 5 Li s 103 1.685193 6 Li px - - Vector 58 Occ=0.000000D+00 E= 7.874334D-02 - MO Center= 3.5D-01, 3.0D+00, 3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.289317 6 Li s 14 -6.936255 1 Li s - 150 -5.163655 8 H s 43 5.048959 3 H s - 73 -4.715015 5 Li s 131 -4.536938 7 Li s - 33 -2.875925 2 H s 53 -2.862473 4 H s - 42 -2.658180 3 H s 149 2.593877 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.030745D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.529928 5 Li s 131 -6.372654 7 Li s - 69 -5.341766 5 Li s 127 5.314996 7 Li s - 13 -4.005570 1 Li pz 11 3.846732 1 Li px - 17 3.318473 1 Li pz 15 -3.277739 1 Li px - 130 -1.869237 7 Li pz 70 1.832061 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.227117D-02 - MO Center= 2.0D-01, -7.6D-01, 1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.986220 1 Li s 98 -6.867188 6 Li s - 10 5.547097 1 Li s 131 -5.278076 7 Li s - 73 -5.182977 5 Li s 69 -3.031725 5 Li s - 127 -2.912655 7 Li s 53 2.841199 4 H s - 33 2.796057 2 H s 99 2.131275 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.145107D-01 - MO Center= -6.6D-01, -5.7D-01, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.559617 5 Li s 131 -1.565881 7 Li s - 53 -0.898660 4 H s 52 0.881889 4 H s - 32 -0.871267 2 H s 33 0.820896 2 H s - 13 -0.680343 1 Li pz 11 0.662557 1 Li px - 15 -0.567243 1 Li px 17 0.548550 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.199069D-01 - MO Center= -2.4D-01, -9.7D-01, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.155040 1 Li s 102 -3.096951 6 Li s - 33 2.259473 2 H s 53 2.208822 4 H s - 69 -1.360372 5 Li s 127 -1.357571 7 Li s - 94 -0.918711 6 Li s 15 0.838948 1 Li px - 17 0.838003 1 Li pz 131 -0.814777 7 Li s - - Vector 63 Occ=0.000000D+00 E= 1.269300D-01 - MO Center= -1.9D-02, -1.0D+00, -2.1D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.820867 4 H s 33 4.787407 2 H s - 13 -1.423868 1 Li pz 11 1.406373 1 Li px - 32 -0.929724 2 H s 52 0.905056 4 H s - 73 -0.642644 5 Li s 9 0.608472 1 Li pz - 131 0.608770 7 Li s 7 -0.597148 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.448740D-01 - MO Center= -5.7D-01, -9.2D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.705561 1 Li s 98 -1.746630 6 Li s - 33 1.519220 2 H s 69 -1.509708 5 Li s - 127 -1.498836 7 Li s 53 1.474889 4 H s - 14 -1.447182 1 Li s 6 -0.877603 1 Li s - 73 0.862447 5 Li s 131 0.831701 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.616103D-01 - MO Center= -7.1D-01, -5.7D-01, -7.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.584913 5 Li s 131 -3.565190 7 Li s - 33 -2.612248 2 H s 53 2.608243 4 H s - 17 1.627388 1 Li pz 15 -1.602754 1 Li px - 85 -0.882199 5 Li dxz 143 0.882172 7 Li dxz - 65 -0.728178 5 Li s 123 0.722677 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.703112D-01 - MO Center= -4.6D-01, -7.1D-01, -5.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.600882 1 Li s 98 -3.950332 6 Li s - 53 2.654452 4 H s 33 2.618865 2 H s - 127 -2.094556 7 Li s 69 -2.078660 5 Li s - 14 1.550164 1 Li s 12 1.458701 1 Li py - 73 -1.175596 5 Li s 84 1.122417 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.726563D-01 - MO Center= 9.2D-02, -8.8D-01, 2.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.286985 7 Li s 73 1.204846 5 Li s - 116 -0.924025 6 Li dyz 113 0.901584 6 Li dxy - 142 0.830363 7 Li dxy 87 -0.799833 5 Li dyz - 145 0.702090 7 Li dyz 17 0.663982 1 Li pz - 15 -0.652467 1 Li px 84 -0.644845 5 Li dxy - - Vector 68 Occ=0.000000D+00 E= 2.004586D-01 - MO Center= 1.1D-01, -9.1D-01, 1.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.549965 6 Li s 10 3.820204 1 Li s - 98 -3.316509 6 Li s 53 2.378410 4 H s - 33 2.365877 2 H s 73 -2.030221 5 Li s - 131 -1.999315 7 Li s 69 -1.492461 5 Li s - 127 -1.448193 7 Li s 114 0.921032 6 Li dxz - - Vector 69 Occ=0.000000D+00 E= 2.100808D-01 - MO Center= -2.0D-02, -1.2D+00, -1.3D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.443115 1 Li s 33 3.381407 2 H s - 53 3.366002 4 H s 69 -2.772479 5 Li s - 102 -2.769753 6 Li s 127 -2.778970 7 Li s - 73 -2.065348 5 Li s 131 -2.052819 7 Li s - 114 1.431598 6 Li dxz 10 1.371986 1 Li s - - Vector 70 Occ=0.000000D+00 E= 2.206983D-01 - MO Center= 2.2D-01, -1.0D+00, 1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.270468 6 Li s 14 4.995569 1 Li s - 53 2.721461 4 H s 131 -2.639276 7 Li s - 10 -2.040599 1 Li s 33 1.999409 2 H s - 73 -1.997281 5 Li s 69 1.786340 5 Li s - 101 1.560409 6 Li pz 127 1.499493 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.215739D-01 - MO Center= -4.4D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.508963 2 H s 73 -2.338777 5 Li s - 53 -1.980636 4 H s 131 1.737026 7 Li s - 15 1.514212 1 Li px 127 1.435471 7 Li s - 17 -1.353996 1 Li pz 99 1.024247 6 Li px - 84 -0.987244 5 Li dxy 69 -0.966398 5 Li s - - Vector 72 Occ=0.000000D+00 E= 2.450800D-01 - MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.969495 2 H s 53 -2.803689 4 H s - 73 -2.304741 5 Li s 131 2.201414 7 Li s - 32 1.998853 2 H s 52 -1.956932 4 H s - 69 1.879595 5 Li s 127 -1.849396 7 Li s - 9 -1.187138 1 Li pz 7 1.159259 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.481286D-01 - MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.403476 6 Li s 53 -3.894532 4 H s - 33 -3.811894 2 H s 14 -3.723330 1 Li s - 6 1.879960 1 Li s 102 1.727316 6 Li s - 99 -1.218309 6 Li px 101 -1.188065 6 Li pz - 113 -1.081472 6 Li dxy 116 -1.062918 6 Li dyz - - Vector 74 Occ=0.000000D+00 E= 2.619412D-01 - MO Center= -7.7D-01, -1.1D+00, -7.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.319417 1 Li dxx 29 -1.317403 1 Li dzz - 52 -1.155061 4 H s 32 1.129320 2 H s - 127 0.895714 7 Li s 69 -0.889150 5 Li s - 33 -0.829770 2 H s 53 0.785537 4 H s - 128 0.605231 7 Li px 72 -0.599066 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.804333D-01 - MO Center= -5.3D-01, -7.1D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.739219 1 Li s 102 -4.688439 6 Li s - 10 2.868767 1 Li s 73 -2.503052 5 Li s - 131 -2.476404 7 Li s 53 -2.285407 4 H s - 33 -2.267629 2 H s 12 1.180771 1 Li py - 98 1.098059 6 Li s 25 1.064334 1 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.872014D-01 - MO Center= 2.6D-01, -9.6D-01, 2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.530059 1 Li s 131 -4.579921 7 Li s - 73 -4.426868 5 Li s 53 4.242265 4 H s - 33 4.173827 2 H s 94 -4.031291 6 Li s - 52 4.006879 4 H s 32 3.968049 2 H s - 10 -3.292089 1 Li s 95 2.747331 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.090543D-01 - MO Center= 1.1D-01, -1.2D+00, 9.9D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.559094 1 Li s 102 -9.106843 6 Li s - 10 -6.542958 1 Li s 94 4.073266 6 Li s - 98 3.860008 6 Li s 6 -3.751268 1 Li s - 7 -3.323247 1 Li px 9 -3.281341 1 Li pz - 95 -3.197546 6 Li px 97 -3.035266 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.145994D-01 - MO Center= -1.2D-01, -1.0D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.572213 5 Li s 131 -7.430875 7 Li s - 33 -5.111327 2 H s 53 5.112603 4 H s - 32 -5.056243 2 H s 52 5.058899 4 H s - 65 -3.146259 5 Li s 68 -3.036283 5 Li pz - 123 2.998053 7 Li s 124 2.941951 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.411279D-01 - MO Center= 3.0D-02, -5.6D-01, 2.7D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.998608 6 Li s 10 -3.052847 1 Li s - 26 3.042770 1 Li dxz 131 -3.028803 7 Li s - 73 -2.978038 5 Li s 123 2.952368 7 Li s - 65 2.924352 5 Li s 94 -2.423301 6 Li s - 127 2.376537 7 Li s 69 2.346086 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.530624D-01 - MO Center= 7.4D-02, 2.0D+00, 9.4D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.404168 1 Li s 73 -3.943662 5 Li s - 131 -3.779040 7 Li s 102 -3.198748 6 Li s - 6 -2.746641 1 Li s 98 1.664261 6 Li s - 10 -1.621242 1 Li s 42 -1.560213 3 H s - 65 1.471505 5 Li s 33 -1.441994 2 H s - - Vector 81 Occ=0.000000D+00 E= 3.586842D-01 - MO Center= -4.4D-01, -3.2D-01, -5.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.428535 7 Li s 73 9.370790 5 Li s - 9 -3.576477 1 Li pz 7 3.465129 1 Li px - 17 2.777991 1 Li pz 15 -2.726897 1 Li px - 123 2.547442 7 Li s 65 -2.528041 5 Li s - 66 2.454181 5 Li px 126 -2.455380 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.651380D-01 - MO Center= -3.9D-01, 1.0D-01, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.543074 1 Li s 10 -2.514068 1 Li s - 6 -2.189025 1 Li s 102 -2.000747 6 Li s - 123 -1.775818 7 Li s 65 -1.635972 5 Li s - 98 1.628658 6 Li s 27 1.218638 1 Li dyy - 144 0.962459 7 Li dyy 86 0.911435 5 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.709743D-01 - MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.485805 5 Li s 127 -1.478295 7 Li s - 13 1.227887 1 Li pz 11 -1.213121 1 Li px - 28 1.021866 1 Li dyz 25 -1.011028 1 Li dxy - 85 -0.785445 5 Li dxz 130 0.776839 7 Li pz - 70 -0.761287 5 Li px 143 0.763810 7 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.817966D-01 - MO Center= -6.7D-01, -7.5D-01, 3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.096432 1 Li s 102 -3.897116 6 Li s - 73 -2.548179 5 Li s 131 -2.388525 7 Li s - 32 1.829374 2 H s 52 1.414841 4 H s - 124 -1.126676 7 Li px 98 -1.035236 6 Li s - 68 -1.018063 5 Li pz 16 0.952462 1 Li py - - Vector 85 Occ=0.000000D+00 E= 3.822837D-01 - MO Center= 6.9D-01, -9.7D-01, -2.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.825115 1 Li s 102 -1.158460 6 Li s - 52 1.088277 4 H s 131 -0.920501 7 Li s - 66 -0.732764 5 Li px 33 0.720858 2 H s - 97 0.685309 6 Li pz 73 -0.664104 5 Li s - 51 -0.621796 4 H s 91 0.532220 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.910204D-01 - MO Center= -4.0D-01, -5.5D-02, -4.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.232254 5 Li s 131 -2.935222 7 Li s - 9 1.696159 1 Li pz 7 -1.561645 1 Li px - 123 1.518396 7 Li s 65 -1.498667 5 Li s - 146 -1.444484 7 Li dzz 83 1.400898 5 Li dxx - 66 -1.215185 5 Li px 126 1.212941 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.940371D-01 - MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.421668 1 Li s 131 -3.886234 7 Li s - 73 -3.658653 5 Li s 94 -2.702043 6 Li s - 53 -2.171736 4 H s 33 -2.137231 2 H s - 112 2.140265 6 Li dxx 117 2.146544 6 Li dzz - 115 1.902055 6 Li dyy 7 -1.700213 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.028337D-01 - MO Center= -4.5D-01, -5.5D-01, -4.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.661929 4 H s 33 2.619462 2 H s - 98 -2.185187 6 Li s 67 1.142915 5 Li py - 125 1.112477 7 Li py 6 1.004381 1 Li s - 14 -0.978674 1 Li s 94 -0.927409 6 Li s - 26 0.875160 1 Li dxz 95 0.861101 6 Li px - - Vector 89 Occ=0.000000D+00 E= 4.082941D-01 - MO Center= 4.1D-01, -9.5D-01, 4.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.504656 1 Li s 102 -4.161684 6 Li s - 96 1.457653 6 Li py 73 -1.099918 5 Li s - 131 -1.078139 7 Li s 10 -1.036290 1 Li s - 92 -1.029892 6 Li py 123 -0.978839 7 Li s - 65 -0.966622 5 Li s 100 -0.950958 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.191011D-01 - MO Center= -8.6D-01, -9.4D-01, -8.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.962221 1 Li pz 7 2.942700 1 Li px - 33 -2.360302 2 H s 53 2.318774 4 H s - 131 2.276304 7 Li s 73 -2.223995 5 Li s - 146 1.937001 7 Li dzz 83 -1.924874 5 Li dxx - 13 1.874438 1 Li pz 11 -1.857940 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.285747D-01 - MO Center= -7.1D-02, -1.3D+00, -7.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.247986 1 Li s 26 -4.462492 1 Li dxz - 7 -3.396344 1 Li px 9 -3.367804 1 Li pz - 95 -3.157304 6 Li px 97 -3.089809 6 Li pz - 114 2.813307 6 Li dxz 112 2.509530 6 Li dxx - 6 -2.452973 1 Li s 117 2.455348 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.466789D-01 - MO Center= -6.6D-01, -1.6D+00, -5.6D-01, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.070906 1 Li s 32 -3.530621 2 H s - 131 -3.384572 7 Li s 102 -3.231846 6 Li s - 73 -3.190178 5 Li s 52 -2.657801 4 H s - 6 -2.103746 1 Li s 8 -1.795054 1 Li py - 9 1.522692 1 Li pz 68 1.418562 5 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.493647D-01 - MO Center= 5.1D-02, -9.6D-01, -5.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.516770 4 H s 32 -4.008247 2 H s - 7 -3.451476 1 Li px 9 3.281083 1 Li pz - 97 2.364073 6 Li pz 95 -2.331070 6 Li px - 127 1.641299 7 Li s 69 -1.590847 5 Li s - 11 1.554118 1 Li px 28 1.539072 1 Li dyz - - Vector 94 Occ=0.000000D+00 E= 4.605919D-01 - MO Center= -5.4D-01, -1.2D+00, -5.7D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.327592 4 H s 32 4.108258 2 H s - 14 1.844067 1 Li s 68 -1.710584 5 Li pz - 124 -1.694153 7 Li px 98 -1.590059 6 Li s - 6 1.559570 1 Li s 97 1.540819 6 Li pz - 67 1.524308 5 Li py 131 -1.491133 7 Li s - - Vector 95 Occ=0.000000D+00 E= 4.700489D-01 - MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.367211 5 Li s 131 -2.370189 7 Li s - 52 -1.644401 4 H s 127 1.568645 7 Li s - 32 1.548908 2 H s 69 -1.546025 5 Li s - 7 1.295409 1 Li px 9 -1.295026 1 Li pz - 97 -0.623468 6 Li pz 33 -0.602373 2 H s - - Vector 96 Occ=0.000000D+00 E= 4.748976D-01 - MO Center= -3.5D-01, -4.9D-02, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.593764 1 Li dxx 29 3.610329 1 Li dzz - 6 -2.395556 1 Li s 10 -2.265242 1 Li s - 27 2.202251 1 Li dyy 98 2.067878 6 Li s - 95 1.839695 6 Li px 97 1.834394 6 Li pz - 8 1.737297 1 Li py 7 1.720728 1 Li px - - Vector 97 Occ=0.000000D+00 E= 4.930711D-01 - MO Center= -4.3D-02, -1.2D+00, -2.8D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.330099 2 H s 52 -4.235047 4 H s - 68 2.101211 5 Li pz 124 -2.097798 7 Li px - 33 -1.815952 2 H s 88 1.807024 5 Li dzz - 141 -1.811765 7 Li dxx 53 1.734632 4 H s - 87 -1.266902 5 Li dyz 142 1.263248 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.110284D-01 - MO Center= 1.2D-01, 1.4D+00, 1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.831681 6 Li s 33 -3.066318 2 H s - 53 -3.076773 4 H s 102 -2.620430 6 Li s - 29 -2.403431 1 Li dzz 24 -2.389823 1 Li dxx - 8 -1.961697 1 Li py 52 1.617522 4 H s - 32 1.544225 2 H s 73 1.546559 5 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781880D+00 - MO Center= -2.8D+00, -3.8D-01, 1.3D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586860 7 Li s 119 0.437432 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781588D+00 - MO Center= 1.3D+00, -3.7D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586854 5 Li s 61 0.437440 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774582D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587258 6 Li s 90 0.435521 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.747882D+00 - MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587228 1 Li s 2 0.433643 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.552645D-01 - MO Center= 5.6D-01, 3.6D+00, 5.7D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246504 3 H s 148 0.245865 8 H s - 42 0.193110 3 H s 149 0.188175 8 H s - 40 0.182148 3 H s 147 0.181931 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.869762D-01 - MO Center= 9.7D-02, -1.3D+00, 6.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.290097 4 H s 32 0.287909 2 H s - 94 0.197613 6 Li s 6 0.181483 1 Li s - 51 0.168977 4 H s 31 0.167707 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.587538D-01 - MO Center= 7.6D-02, -1.3D+00, 7.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.320446 2 H s 52 -0.318313 4 H s - 31 0.189664 2 H s 51 -0.188647 4 H s - 65 -0.161289 5 Li s 123 0.161435 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595615D-01 - MO Center= -1.1D+00, -3.7D-03, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.430911 5 Li s 123 0.424497 7 Li s - 69 0.402583 5 Li s 127 0.393750 7 Li s - 14 0.299719 1 Li s 102 -0.281821 6 Li s - 98 -0.210501 6 Li s 68 -0.179807 5 Li pz - 124 -0.176623 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.554333D-01 - MO Center= -1.1D+00, 9.8D-02, -9.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.483175 5 Li s 131 -0.483285 7 Li s - 123 -0.434378 7 Li s 65 0.426815 5 Li s - 127 -0.391335 7 Li s 69 0.387421 5 Li s - 33 0.202599 2 H s 53 -0.201443 4 H s - 124 0.201428 7 Li px 68 -0.198909 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.460506D-01 - MO Center= 2.0D+00, -1.3D+00, 1.9D+00, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.668053 6 Li s 94 0.331840 6 Li s - 102 0.322165 6 Li s 53 -0.169769 4 H s - 33 -0.168281 2 H s 6 -0.166549 1 Li s - 95 0.156971 6 Li px 97 0.153232 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.284446D-01 - MO Center= -7.7D-01, -2.3D+00, -7.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.242996 1 Li s 10 0.670066 1 Li s - 102 -0.459183 6 Li s 73 -0.353507 5 Li s - 131 -0.349748 7 Li s 33 -0.319380 2 H s - 53 -0.320241 4 H s 98 0.215817 6 Li s - 6 0.211147 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.149778D-01 - MO Center= -5.3D-01, -7.0D-01, -5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.660653 1 Li s 70 0.272451 5 Li px - 130 0.269158 7 Li pz 73 -0.219716 5 Li s - 131 -0.214022 7 Li s 100 -0.205790 6 Li py - 71 -0.167745 5 Li py 129 -0.165888 7 Li py - 99 -0.163301 6 Li px 101 -0.161583 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.069620D-01 - MO Center= -1.2D-01, -4.2D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.802310 5 Li s 131 -1.805466 7 Li s - 17 0.643766 1 Li pz 15 -0.631554 1 Li px - 53 -0.585855 4 H s 33 0.582089 2 H s - 101 -0.332804 6 Li pz 99 0.325704 6 Li px - 72 0.294157 5 Li pz 128 -0.293059 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.934384D-02 - MO Center= -2.1D-01, -1.3D+00, -2.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.435542 5 Li py 129 -0.434171 7 Li py - 33 -0.391239 2 H s 53 0.390832 4 H s - 99 -0.325144 6 Li px 101 0.326739 6 Li pz - 70 -0.242772 5 Li px 130 0.242109 7 Li pz - 73 -0.156957 5 Li s - - Vector 15 Occ=0.000000D+00 E=-9.721177D-02 - MO Center= 6.7D-01, -4.4D-01, 6.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.070364 6 Li s 14 -1.350930 1 Li s - 43 -0.869391 3 H s 100 0.761971 6 Li py - 150 0.764584 8 H s 103 -0.336465 6 Li px - 105 -0.328007 6 Li pz 104 0.296770 6 Li py - 131 -0.297853 7 Li s 73 -0.280216 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.804151D-02 - MO Center= -1.8D-01, -2.4D-01, -1.7D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.895485 6 Li s 14 1.754856 1 Li s - 12 0.607668 1 Li py 33 0.582409 2 H s - 53 0.581145 4 H s 72 -0.468511 5 Li pz - 128 -0.466253 7 Li px 103 0.440184 6 Li px - 105 0.431629 6 Li pz 69 -0.422770 5 Li s - - Vector 17 Occ=0.000000D+00 E=-7.460900D-02 - MO Center= 4.8D-01, -1.1D+00, 4.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064270 2 H s 53 -1.063171 4 H s - 101 -0.876299 6 Li pz 99 0.854734 6 Li px - 131 -0.792534 7 Li s 73 0.778609 5 Li s - 70 -0.493251 5 Li px 130 0.490663 7 Li pz - 74 -0.357383 5 Li px 134 0.357816 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.346126D-02 - MO Center= 4.4D-01, -5.7D-01, 4.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.238435 6 Li s 73 -2.011404 5 Li s - 131 -1.964084 7 Li s 150 1.252052 8 H s - 10 1.191798 1 Li s 43 -1.046451 3 H s - 69 -0.959552 5 Li s 127 -0.954354 7 Li s - 104 0.712756 6 Li py 72 -0.652635 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.933147D-02 - MO Center= 1.0D+00, 1.1D+00, 1.0D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.403085 1 Li s 102 -5.564398 6 Li s - 73 -2.961579 5 Li s 131 -2.901753 7 Li s - 10 0.855517 1 Li s 103 0.821366 6 Li px - 16 0.807978 1 Li py 105 0.808770 6 Li pz - 150 -0.770417 8 H s 98 0.750863 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.578596D-02 - MO Center= -1.2D-01, 8.7D-01, -1.6D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.912830 6 Li s 73 -5.680720 5 Li s - 131 -5.608884 7 Li s 14 3.310245 1 Li s - 43 -1.743961 3 H s 98 1.343053 6 Li s - 150 1.320686 8 H s 76 -1.162707 5 Li pz - 132 -1.127013 7 Li px 105 -1.106197 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.250260D-02 - MO Center= -7.7D-01, -3.2D+00, -7.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.583777 1 Li s 102 -2.450183 6 Li s - 10 -1.285797 1 Li s 15 1.162295 1 Li px - 17 1.119785 1 Li pz 53 -1.040210 4 H s - 33 -1.032935 2 H s 11 0.567035 1 Li px - 13 0.550260 1 Li pz 98 0.541113 6 Li s - - Vector 22 Occ=0.000000D+00 E=-6.103648D-02 - MO Center= 2.4D-01, 2.7D-01, 3.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.954250 7 Li s 73 2.722071 5 Li s - 132 -1.246741 7 Li px 103 -1.228230 6 Li px - 105 1.222372 6 Li pz 76 1.202160 5 Li pz - 17 -0.915034 1 Li pz 101 0.915086 6 Li pz - 99 -0.902119 6 Li px 15 0.872484 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.339981D-02 - MO Center= -1.3D+00, -8.0D-02, -1.4D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.037487 1 Li s 102 3.618349 6 Li s - 73 -3.507516 5 Li s 131 -3.451120 7 Li s - 98 1.561066 6 Li s 74 1.179122 5 Li px - 134 1.182822 7 Li pz 16 1.094532 1 Li py - 15 -1.021894 1 Li px 17 -1.008076 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.199865D-02 - MO Center= 2.9D+00, -9.9D-01, 2.9D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.399369 1 Li s 102 -13.388432 6 Li s - 10 3.407882 1 Li s 103 3.046671 6 Li px - 105 2.986177 6 Li pz 98 -2.735742 6 Li s - 15 1.935311 1 Li px 17 1.925274 1 Li pz - 150 -1.453871 8 H s 43 1.392641 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.086504D-02 - MO Center= -1.8D+00, 7.1D-01, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.013256 5 Li pz 132 -0.999645 7 Li px - 72 0.739943 5 Li pz 128 -0.732064 7 Li px - 17 -0.646212 1 Li pz 69 0.620047 5 Li s - 127 -0.604697 7 Li s 73 0.594454 5 Li s - 53 -0.573982 4 H s 15 0.567589 1 Li px - - Vector 26 Occ=0.000000D+00 E=-4.720078D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.429856 1 Li s 102 -9.343599 6 Li s - 10 3.115600 1 Li s 17 2.168408 1 Li pz - 15 2.082532 1 Li px 131 -2.090841 7 Li s - 73 -1.903481 5 Li s 16 1.515051 1 Li py - 98 -1.076867 6 Li s 11 1.040923 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.632309D-02 - MO Center= -1.1D+00, -2.7D+00, -1.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.872256 5 Li s 131 -6.843299 7 Li s - 15 -3.942476 1 Li px 17 3.914899 1 Li pz - 76 0.790826 5 Li pz 74 -0.786624 5 Li px - 132 -0.779873 7 Li px 134 0.779177 7 Li pz - 105 -0.772579 6 Li pz 103 0.691040 6 Li px - - Vector 28 Occ=0.000000D+00 E=-4.239231D-02 - MO Center= 6.3D-01, -1.5D+00, 6.3D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.070291 1 Li pz 15 2.041516 1 Li px - 103 -1.343133 6 Li px 105 1.322080 6 Li pz - 133 -1.172509 7 Li py 75 1.142909 5 Li py - 132 -1.005771 7 Li px 76 0.964264 5 Li pz - 69 -0.528890 5 Li s 127 0.531212 7 Li s - - Vector 29 Occ=0.000000D+00 E=-4.017613D-02 - MO Center= 2.0D-01, -1.2D+00, 1.6D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.426544 1 Li s 131 -5.643580 7 Li s - 73 -5.372677 5 Li s 102 -3.963365 6 Li s - 16 3.610164 1 Li py 104 1.591045 6 Li py - 75 -1.304009 5 Li py 133 -1.240493 7 Li py - 17 1.213705 1 Li pz 10 -1.091977 1 Li s - - Vector 30 Occ=0.000000D+00 E=-3.918974D-02 - MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.280221 1 Li s 131 -9.861230 7 Li s - 73 -9.783558 5 Li s 102 4.888415 6 Li s - 16 4.318297 1 Li py 76 -2.325891 5 Li pz - 132 -2.314055 7 Li px 17 1.373712 1 Li pz - 15 1.316808 1 Li px 105 -0.911406 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.292426D-02 - MO Center= -8.4D-02, -2.1D+00, -7.7D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.733491 5 Li s 131 -39.017243 7 Li s - 15 -14.882475 1 Li px 17 14.914767 1 Li pz - 75 -5.363349 5 Li py 133 5.281224 7 Li py - 74 -4.978987 5 Li px 134 4.978696 7 Li pz - 76 4.820346 5 Li pz 132 -4.607255 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.182256D-02 - MO Center= 2.3D-01, -1.3D+00, 2.8D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.941205 1 Li s 131 -17.469639 7 Li s - 73 -16.047619 5 Li s 132 -4.765756 7 Li px - 76 -4.590565 5 Li pz 17 3.904921 1 Li pz - 15 3.433522 1 Li px 104 3.078402 6 Li py - 10 1.958385 1 Li s 16 1.695209 1 Li py - - Vector 33 Occ=0.000000D+00 E=-2.769956D-02 - MO Center= -8.4D-01, -8.5D-01, -9.8D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 51.780770 1 Li s 73 -23.764481 5 Li s - 131 -23.591244 7 Li s 16 5.998213 1 Li py - 74 5.313761 5 Li px 134 5.173066 7 Li pz - 102 -3.423558 6 Li s 76 -2.915477 5 Li pz - 132 -2.893221 7 Li px 75 2.462036 5 Li py - - Vector 34 Occ=0.000000D+00 E=-2.735074D-02 - MO Center= -1.3D-01, -5.2D-01, 7.4D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.610640 7 Li s 105 3.961548 6 Li pz - 17 -3.854880 1 Li pz 103 -3.849819 6 Li px - 15 3.814075 1 Li px 134 -3.584194 7 Li pz - 73 -3.318720 5 Li s 74 3.300843 5 Li px - 14 -1.253401 1 Li s 127 1.044110 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.400329D-02 - MO Center= 1.5D+00, -1.1D+00, 1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 49.448675 6 Li s 14 -43.883603 1 Li s - 103 -9.154020 6 Li px 105 -8.980885 6 Li pz - 15 -7.685188 1 Li px 17 -7.701998 1 Li pz - 73 -2.913991 5 Li s 131 -2.706826 7 Li s - 98 -1.853672 6 Li s 150 -1.844359 8 H s - - Vector 36 Occ=0.000000D+00 E=-2.231947D-02 - MO Center= -1.6D+00, 3.3D-01, -1.6D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.074595 5 Li s 131 -18.529424 7 Li s - 76 5.322186 5 Li pz 132 -5.179972 7 Li px - 15 -3.086674 1 Li px 17 3.088507 1 Li pz - 33 -2.564586 2 H s 53 2.528206 4 H s - 134 2.371691 7 Li pz 74 -2.331091 5 Li px - - Vector 37 Occ=0.000000D+00 E=-2.043208D-02 - MO Center= -3.8D-01, -7.7D-01, -4.8D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.304992 1 Li s 131 -10.743440 7 Li s - 73 -10.475355 5 Li s 10 8.973349 1 Li s - 102 -5.640376 6 Li s 69 -4.683763 5 Li s - 127 -4.617403 7 Li s 98 -3.526233 6 Li s - 16 3.062924 1 Li py 12 2.851829 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.865646D-02 - MO Center= -4.4D-01, -5.6D-01, -4.6D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.318462 1 Li s 102 -19.817315 6 Li s - 98 -6.468946 6 Li s 33 3.693590 2 H s - 53 3.677204 4 H s 17 3.640737 1 Li pz - 15 3.538577 1 Li px 131 -2.570642 7 Li s - 16 2.495614 1 Li py 99 2.431382 6 Li px - - Vector 39 Occ=0.000000D+00 E=-1.647517D-02 - MO Center= -5.5D-01, 7.3D-01, -5.1D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 24.574917 5 Li s 131 -23.950364 7 Li s - 15 -11.152979 1 Li px 17 11.186618 1 Li pz - 127 5.644000 7 Li s 69 -5.610356 5 Li s - 11 4.125255 1 Li px 75 -4.042489 5 Li py - 13 -4.012712 1 Li pz 133 4.013768 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.538381D-02 - MO Center= -1.9D+00, -1.6D-01, -1.9D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.095535 6 Li s 131 -12.083274 7 Li s - 73 -10.822362 5 Li s 10 -7.865953 1 Li s - 14 7.882696 1 Li s 98 3.456832 6 Li s - 132 -3.150750 7 Li px 76 -3.041125 5 Li pz - 13 -2.821871 1 Li pz 103 -2.759022 6 Li px - - Vector 41 Occ=0.000000D+00 E=-1.338216D-02 - MO Center= 5.6D-01, 8.3D-01, 5.7D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.117130 1 Li s 73 -16.183602 5 Li s - 131 -15.952486 7 Li s 102 -11.487900 6 Li s - 16 6.754555 1 Li py 98 -4.698905 6 Li s - 10 4.117866 1 Li s 74 4.102739 5 Li px - 134 4.092749 7 Li pz 150 2.109960 8 H s - - Vector 42 Occ=0.000000D+00 E= 1.487461D-03 - MO Center= 1.2D-01, -1.4D+00, 8.7D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.521499 6 Li s 14 10.865217 1 Li s - 73 -10.769590 5 Li s 131 -10.346879 7 Li s - 10 5.750672 1 Li s 69 -4.793775 5 Li s - 127 -4.784335 7 Li s 98 -4.584189 6 Li s - 16 3.161031 1 Li py 33 2.280424 2 H s - - Vector 43 Occ=0.000000D+00 E= 3.009993D-03 - MO Center= -1.3D-01, 7.6D-01, -1.8D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.792798 1 Li s 102 -4.539655 6 Li s - 69 3.700409 5 Li s 127 3.623191 7 Li s - 10 -3.565045 1 Li s 73 -2.873804 5 Li s - 98 2.871934 6 Li s 131 -2.087619 7 Li s - 53 -1.534446 4 H s 33 -1.458450 2 H s - - Vector 44 Occ=0.000000D+00 E= 4.207832D-03 - MO Center= -3.6D-01, -2.4D+00, -3.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.282730 7 Li s 73 19.850061 5 Li s - 17 9.611932 1 Li pz 15 -9.453653 1 Li px - 133 2.534032 7 Li py 75 -2.516140 5 Li py - 134 2.461263 7 Li pz 74 -2.355923 5 Li px - 53 2.162442 4 H s 33 -2.113191 2 H s - - Vector 45 Occ=0.000000D+00 E= 8.028669D-03 - MO Center= -6.1D-01, -5.3D-01, -6.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.345326 1 Li s 131 -12.509166 7 Li s - 73 -11.262552 5 Li s 102 -6.834149 6 Li s - 17 3.168517 1 Li pz 132 -2.955012 7 Li px - 15 2.837327 1 Li px 76 -2.820261 5 Li pz - 98 -2.466383 6 Li s 16 2.165473 1 Li py - - Vector 46 Occ=0.000000D+00 E= 8.573500D-03 - MO Center= -9.6D-01, -1.4D+00, -8.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.076765 5 Li s 131 -14.532333 7 Li s - 15 -5.312341 1 Li px 17 5.153116 1 Li pz - 33 -3.383932 2 H s 53 3.292017 4 H s - 75 -2.719810 5 Li py 133 2.542484 7 Li py - 76 1.883920 5 Li pz 74 -1.639431 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.644719D-02 - MO Center= -6.2D-01, -5.1D-01, -5.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.659179 5 Li s 131 -19.465223 7 Li s - 17 5.339955 1 Li pz 15 -5.180115 1 Li px - 33 -4.422828 2 H s 53 4.416401 4 H s - 76 3.329767 5 Li pz 132 -3.260453 7 Li px - 134 2.864135 7 Li pz 74 -2.824281 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.731816D-02 - MO Center= 4.7D-01, -1.6D+00, 4.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.352961 6 Li s 131 -14.204382 7 Li s - 73 -13.341300 5 Li s 98 -8.053500 6 Li s - 14 6.863158 1 Li s 103 -3.386010 6 Li px - 132 -3.382539 7 Li px 105 -3.278840 6 Li pz - 76 -3.262083 5 Li pz 16 2.857071 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.324559D-02 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.866975 1 Li s 102 -22.146975 6 Li s - 15 4.613060 1 Li px 17 4.592835 1 Li pz - 103 3.845595 6 Li px 105 3.754485 6 Li pz - 98 3.337814 6 Li s 10 -3.307955 1 Li s - 16 2.338796 1 Li py 127 -1.530677 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.743706D-02 - MO Center= -7.9D-01, -4.8D-01, -7.0D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.713836 7 Li s 73 8.625825 5 Li s - 17 4.289330 1 Li pz 15 -4.253901 1 Li px - 33 3.115965 2 H s 53 -3.101928 4 H s - 134 2.515602 7 Li pz 74 -2.482658 5 Li px - 128 -1.566223 7 Li px 72 1.483482 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.817552D-02 - MO Center= 7.1D-02, -1.1D+00, 6.7D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 29.295398 5 Li s 131 -29.285507 7 Li s - 17 9.144960 1 Li pz 15 -9.026166 1 Li px - 76 4.636035 5 Li pz 132 -4.587295 7 Li px - 69 -4.453340 5 Li s 127 4.379023 7 Li s - 53 -3.726867 4 H s 33 3.654353 2 H s - - Vector 52 Occ=0.000000D+00 E= 3.104920D-02 - MO Center= 5.3D-01, -1.6D+00, 5.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.819625 1 Li s 102 -9.980083 6 Li s - 98 -6.601854 6 Li s 131 -6.302881 7 Li s - 73 -5.499021 5 Li s 33 4.075924 2 H s - 53 3.886249 4 H s 99 2.066000 6 Li px - 101 2.026877 6 Li pz 100 -1.905919 6 Li py - - Vector 53 Occ=0.000000D+00 E= 3.325384D-02 - MO Center= -7.4D-01, -5.4D-01, -7.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.966513 1 Li s 102 -15.837499 6 Li s - 73 -14.420584 5 Li s 131 -13.764700 7 Li s - 16 4.660410 1 Li py 127 -4.325144 7 Li s - 69 -4.294552 5 Li s 53 3.509424 4 H s - 33 3.342035 2 H s 15 3.185557 1 Li px - - Vector 54 Occ=0.000000D+00 E= 4.865684D-02 - MO Center= -7.1D-01, -1.8D+00, -7.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.851110 1 Li s 73 -14.981754 5 Li s - 131 -14.989045 7 Li s 10 -13.416971 1 Li s - 102 -8.727667 6 Li s 69 4.760704 5 Li s - 127 4.736116 7 Li s 98 4.214175 6 Li s - 16 4.117772 1 Li py 33 -3.897869 2 H s - - Vector 55 Occ=0.000000D+00 E= 6.118247D-02 - MO Center= -8.0D-01, -1.0D+00, -7.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.790130 1 Li s 131 -6.780534 7 Li s - 73 -6.279602 5 Li s 98 -5.660959 6 Li s - 102 4.788828 6 Li s 10 -3.519337 1 Li s - 16 2.731903 1 Li py 53 2.633382 4 H s - 12 -2.484344 1 Li py 33 2.423281 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.570054D-02 - MO Center= 2.9D-02, -4.4D-01, -1.3D-03, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.287231 5 Li s 131 -9.899586 7 Li s - 69 -4.827528 5 Li s 33 -4.653181 2 H s - 127 4.672706 7 Li s 53 4.466984 4 H s - 17 2.825759 1 Li pz 15 -2.746991 1 Li px - 76 2.115904 5 Li pz 132 -2.037370 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.766010D-02 - MO Center= -3.5D-01, -1.8D-02, -3.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.891230 2 H s 53 6.917109 4 H s - 102 -5.925633 6 Li s 10 -5.634945 1 Li s - 14 2.816482 1 Li s 150 2.678619 8 H s - 43 -2.573296 3 H s 98 -2.126814 6 Li s - 131 1.712780 7 Li s 11 -1.692333 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.793095D-02 - MO Center= 2.3D-01, 2.0D+00, 2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.890694 6 Li s 14 -14.518725 1 Li s - 43 4.787181 3 H s 150 -4.797059 8 H s - 10 -4.032888 1 Li s 53 3.229454 4 H s - 33 3.171091 2 H s 103 -3.110354 6 Li px - 105 -3.059761 6 Li pz 149 2.322810 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.146410D-02 - MO Center= -6.3D-01, -1.3D+00, -5.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.535758 5 Li s 131 5.505853 7 Li s - 69 5.224092 5 Li s 127 -5.225219 7 Li s - 13 4.072733 1 Li pz 11 -3.877245 1 Li px - 17 -3.010429 1 Li pz 15 2.987120 1 Li px - 130 1.834177 7 Li pz 70 -1.755937 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.939367D-02 - MO Center= 1.3D-02, -8.3D-01, -2.5D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.863403 1 Li s 98 -6.070458 6 Li s - 131 -5.350478 7 Li s 73 -5.291551 5 Li s - 10 5.050343 1 Li s 69 -3.472134 5 Li s - 53 3.375756 4 H s 33 3.342667 2 H s - 127 -3.355321 7 Li s 99 1.721343 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.186980D-01 - MO Center= -6.8D-01, -5.3D-01, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.107242 4 H s 33 2.086357 2 H s - 13 -0.927782 1 Li pz 32 -0.909623 2 H s - 52 0.910897 4 H s 11 0.898988 1 Li px - 83 0.626442 5 Li dxx 146 -0.618799 7 Li dzz - 142 0.421008 7 Li dxy 87 -0.417883 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.215390D-01 - MO Center= -1.4D-01, -9.6D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.362400 1 Li s 33 -2.028068 2 H s - 98 -1.855462 6 Li s 14 1.407447 1 Li s - 53 -1.385727 4 H s 73 -1.052470 5 Li s - 94 1.021398 6 Li s 13 0.984120 1 Li pz - 101 0.952961 6 Li pz 99 0.899259 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.224722D-01 - MO Center= -2.3D-01, -8.4D-01, -1.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.963985 4 H s 33 3.685634 2 H s - 11 1.767794 1 Li px 13 -1.642207 1 Li pz - 131 -1.207372 7 Li s 73 1.025135 5 Li s - 15 -0.961275 1 Li px 17 0.938325 1 Li pz - 32 -0.875559 2 H s 52 0.800081 4 H s - - Vector 64 Occ=0.000000D+00 E= 1.373453D-01 - MO Center= -5.7D-01, -8.5D-01, -5.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.380099 1 Li s 98 -2.790594 6 Li s - 69 -2.462749 5 Li s 127 -2.447761 7 Li s - 33 2.082796 2 H s 53 2.053038 4 H s - 14 1.684554 1 Li s 12 1.055437 1 Li py - 6 -0.965758 1 Li s 99 0.899670 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.535811D-01 - MO Center= -7.1D-01, -5.7D-01, -7.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.556655 5 Li s 131 -3.533829 7 Li s - 33 -2.566356 2 H s 53 2.564884 4 H s - 17 1.559300 1 Li pz 15 -1.533228 1 Li px - 85 -0.943470 5 Li dxz 143 0.932161 7 Li dxz - 69 -0.820694 5 Li s 127 0.805142 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.598403D-01 - MO Center= -5.2D-01, -6.9D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.635845 1 Li s 98 -4.054150 6 Li s - 53 2.820779 4 H s 33 2.778020 2 H s - 14 2.222635 1 Li s 69 -2.120368 5 Li s - 127 -2.095754 7 Li s 12 1.576264 1 Li py - 131 -1.420175 7 Li s 73 -1.385676 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.678421D-01 - MO Center= 1.1D-01, -9.6D-01, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.946532 7 Li dxy 87 0.932995 5 Li dyz - 116 0.912735 6 Li dyz 113 -0.902618 6 Li dxy - 33 -0.873393 2 H s 53 0.858329 4 H s - 52 0.806306 4 H s 32 -0.795679 2 H s - 84 0.645130 5 Li dxy 145 -0.632618 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.917177D-01 - MO Center= -6.6D-02, -6.7D-01, -7.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.808406 6 Li s 10 2.476180 1 Li s - 98 -2.164378 6 Li s 73 -1.672914 5 Li s - 131 -1.631531 7 Li s 14 -1.477999 1 Li s - 87 -1.048992 5 Li dyz 142 -1.037871 7 Li dxy - 103 -0.824430 6 Li px 105 -0.816194 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.053733D-01 - MO Center= 7.9D-02, -1.2D+00, 6.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.704915 1 Li s 33 3.266179 2 H s - 53 3.217530 4 H s 69 -2.902471 5 Li s - 127 -2.880273 7 Li s 10 2.796690 1 Li s - 73 -2.039299 5 Li s 131 -1.986994 7 Li s - 98 -1.736929 6 Li s 114 1.594231 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.161676D-01 - MO Center= -4.7D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.158944 4 H s 33 2.952210 2 H s - 131 2.898485 7 Li s 73 -2.805497 5 Li s - 17 -1.695806 1 Li pz 15 1.647854 1 Li px - 7 1.337169 1 Li px 9 -1.333510 1 Li pz - 145 1.063433 7 Li dyz 84 -1.057231 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.210810D-01 - MO Center= 1.2D-01, -1.1D+00, 1.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.171456 6 Li s 14 -3.162384 1 Li s - 10 2.337679 1 Li s 127 -2.137172 7 Li s - 69 -2.085831 5 Li s 53 -2.038324 4 H s - 33 -2.004149 2 H s 131 1.727963 7 Li s - 73 1.696502 5 Li s 99 -1.517679 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.432688D-01 - MO Center= -2.5D-01, -1.4D+00, -3.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.155306 1 Li s 98 -4.899199 6 Li s - 53 4.768343 4 H s 33 3.758664 2 H s - 102 -1.992005 6 Li s 131 -1.944844 7 Li s - 6 -1.739573 1 Li s 99 1.412966 6 Li px - 52 1.214961 4 H s 7 -1.162783 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.433925D-01 - MO Center= -4.0D-02, -1.1D+00, 1.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.453974 2 H s 73 -2.813928 5 Li s - 127 -2.514026 7 Li s 69 2.392988 5 Li s - 131 2.189921 7 Li s 32 1.875036 2 H s - 53 -1.706703 4 H s 52 -1.508721 4 H s - 9 -1.093400 1 Li pz 14 1.046910 1 Li s - - Vector 74 Occ=0.000000D+00 E= 2.618943D-01 - MO Center= -8.8D-01, -1.3D+00, -8.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.444253 1 Li dxx 29 -1.449708 1 Li dzz - 52 -1.153014 4 H s 32 1.105688 2 H s - 127 0.799207 7 Li s 69 -0.783933 5 Li s - 33 -0.691563 2 H s 53 0.615537 4 H s - 146 -0.568341 7 Li dzz 83 0.563615 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.761284D-01 - MO Center= 2.2D-01, -9.6D-01, 1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.552302 1 Li s 53 4.417951 4 H s - 131 -4.438112 7 Li s 33 4.294969 2 H s - 52 4.152551 4 H s 73 -4.129529 5 Li s - 94 -4.136415 6 Li s 32 4.060062 2 H s - 95 2.880663 6 Li px 97 2.846454 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.841006D-01 - MO Center= -6.5D-01, -9.5D-01, -6.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.648377 1 Li s 102 -5.471874 6 Li s - 73 -3.121844 5 Li s 131 -3.048494 7 Li s - 53 -2.237246 4 H s 33 -2.202231 2 H s - 98 1.799872 6 Li s 27 1.231678 1 Li dyy - 10 1.101841 1 Li s 15 1.010044 1 Li px - - Vector 77 Occ=0.000000D+00 E= 2.999838D-01 - MO Center= -3.8D-01, -9.2D-01, -3.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.079169 5 Li s 131 -10.077284 7 Li s - 52 4.644403 4 H s 32 -4.618974 2 H s - 53 4.606015 4 H s 33 -4.567535 2 H s - 65 -3.275154 5 Li s 123 3.264703 7 Li s - 68 -3.126391 5 Li pz 124 3.087124 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.034979D-01 - MO Center= 5.0D-02, -9.0D-01, -2.7D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.125349 1 Li s 102 -8.282107 6 Li s - 10 -7.253089 1 Li s 6 -3.665051 1 Li s - 94 3.578828 6 Li s 7 -3.393129 1 Li px - 9 -3.234776 1 Li pz 98 3.220320 6 Li s - 97 -2.939433 6 Li pz 95 -2.814417 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.257591D-01 - MO Center= -3.5D-01, -4.5D-01, -2.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.812375 6 Li s 14 -4.269227 1 Li s - 26 2.883669 1 Li dxz 123 2.886149 7 Li s - 65 2.760774 5 Li s 94 -2.744111 6 Li s - 131 -2.643190 7 Li s 73 -2.186429 5 Li s - 127 2.170037 7 Li s 10 -2.106180 1 Li s - - Vector 80 Occ=0.000000D+00 E= 3.438917D-01 - MO Center= -4.0D-01, -4.6D-01, -4.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.235784 5 Li s 131 -9.043320 7 Li s - 9 -3.164870 1 Li pz 32 3.140202 2 H s - 52 -3.106331 4 H s 7 3.074889 1 Li px - 53 -2.846321 4 H s 33 2.817084 2 H s - 17 2.764173 1 Li pz 15 -2.733637 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.510513D-01 - MO Center= 1.5D-01, 2.4D+00, 1.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.585043 1 Li s 131 -4.042473 7 Li s - 73 -3.837737 5 Li s 102 -3.244428 6 Li s - 6 -2.522842 1 Li s 42 -1.617114 3 H s - 10 -1.563653 1 Li s 98 1.489076 6 Li s - 149 -1.478491 8 H s 127 1.348957 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.542877D-01 - MO Center= -1.8D-01, -3.8D-01, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.286386 1 Li s 10 -3.717905 1 Li s - 131 -2.558742 7 Li s 73 -2.524101 5 Li s - 6 -2.510622 1 Li s 27 1.110315 1 Li dyy - 26 1.097865 1 Li dxz 69 0.866520 5 Li s - 127 0.856214 7 Li s 8 -0.694697 1 Li py - - Vector 83 Occ=0.000000D+00 E= 3.618870D-01 - MO Center= -7.1D-01, -2.3D-01, -7.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.440265 7 Li s 73 1.374351 5 Li s - 9 1.187271 1 Li pz 7 -1.173033 1 Li px - 25 -1.109440 1 Li dxy 28 1.113667 1 Li dyz - 66 -1.043227 5 Li px 126 1.033587 7 Li pz - 53 -0.978277 4 H s 33 0.947248 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.665990D-01 - MO Center= -8.0D-01, -9.3D-01, -7.5D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.681410 7 Li s 69 1.656127 5 Li s - 28 1.154116 1 Li dyz 25 -1.134266 1 Li dxy - 13 1.092235 1 Li pz 11 -1.070940 1 Li px - 85 -0.931782 5 Li dxz 143 0.927406 7 Li dxz - 65 0.787412 5 Li s 73 -0.781473 5 Li s - - Vector 85 Occ=0.000000D+00 E= 3.690914D-01 - MO Center= -5.7D-01, -4.3D-01, -5.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.988473 1 Li s 102 -4.618252 6 Li s - 73 -2.564703 5 Li s 131 -2.536850 7 Li s - 15 1.042762 1 Li px 17 1.025328 1 Li pz - 16 0.985488 1 Li py 33 -0.886793 2 H s - 53 -0.873127 4 H s 103 0.865971 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.759824D-01 - MO Center= -4.2D-01, -9.8D-01, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.751992 4 H s 33 2.677863 2 H s - 98 -2.158716 6 Li s 10 2.082913 1 Li s - 6 1.688251 1 Li s 67 1.212845 5 Li py - 125 1.174025 7 Li py 32 1.140779 2 H s - 52 1.108032 4 H s 69 -1.068460 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.787702D-01 - MO Center= 4.0D-01, -9.2D-01, 3.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -1.097916 5 Li s 33 1.089799 2 H s - 131 0.985222 7 Li s 53 -0.951580 4 H s - 65 0.616270 5 Li s 99 0.587673 6 Li px - 93 -0.573191 6 Li pz 91 0.569820 6 Li px - 101 -0.563035 6 Li pz 123 -0.544281 7 Li s - - Vector 88 Occ=0.000000D+00 E= 3.877506D-01 - MO Center= -3.4D-01, -1.4D+00, -3.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.767213 1 Li s 73 -4.737945 5 Li s - 131 -4.652212 7 Li s 94 -2.825090 6 Li s - 98 -2.239664 6 Li s 112 2.014735 6 Li dxx - 117 1.992788 6 Li dzz 115 1.893440 6 Li dyy - 9 -1.592793 1 Li pz 7 -1.554079 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.975775D-01 - MO Center= -7.8D-01, -9.3D-01, -6.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.048522 1 Li px 9 -2.972636 1 Li pz - 131 2.922749 7 Li s 73 -2.903742 5 Li s - 53 2.411385 4 H s 33 -2.137570 2 H s - 146 2.111717 7 Li dzz 11 -2.008042 1 Li px - 126 -2.017500 7 Li pz 83 -1.992888 5 Li dxx - - Vector 90 Occ=0.000000D+00 E= 3.985183D-01 - MO Center= 6.8D-01, -9.1D-01, 5.2D-01, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.834561 1 Li s 102 -3.214229 6 Li s - 96 1.554268 6 Li py 33 1.488790 2 H s - 53 1.124801 4 H s 94 -1.090673 6 Li s - 92 -1.052957 6 Li py 131 -0.993308 7 Li s - 100 -0.971621 6 Li py 66 -0.937669 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.192426D-01 - MO Center= -4.9D-01, -1.5D+00, -4.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.027742 1 Li s 26 -3.639872 1 Li dxz - 73 -3.191052 5 Li s 131 -3.158305 7 Li s - 102 -2.418109 6 Li s 6 -2.405121 1 Li s - 10 -2.285513 1 Li s 7 -1.806743 1 Li px - 95 -1.814486 6 Li px 9 -1.790926 1 Li pz - - Vector 92 Occ=0.000000D+00 E= 4.262527D-01 - MO Center= -5.3D-01, -1.7D+00, -5.2D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.351764 1 Li s 9 2.771349 1 Li pz - 26 2.778970 1 Li dxz 7 2.755502 1 Li px - 95 2.284067 6 Li px 97 2.270129 6 Li pz - 114 -2.169653 6 Li dxz 131 -1.979874 7 Li s - 73 -1.947287 5 Li s 112 -1.580669 6 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.413991D-01 - MO Center= -5.9D-03, -1.1D+00, -1.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.571515 2 H s 52 -3.897344 4 H s - 9 -3.754206 1 Li pz 7 3.692827 1 Li px - 95 2.408433 6 Li px 97 -2.119128 6 Li pz - 13 1.797973 1 Li pz 127 -1.762544 7 Li s - 11 -1.728637 1 Li px 69 1.736910 5 Li s - - Vector 94 Occ=0.000000D+00 E= 4.459682D-01 - MO Center= -3.0D-01, -1.1D+00, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.138330 4 H s 14 -4.454607 1 Li s - 32 4.423273 2 H s 102 2.801829 6 Li s - 124 -2.446899 7 Li px 68 -2.354021 5 Li pz - 97 2.159016 6 Li pz 117 -2.142218 6 Li dzz - 141 -2.025289 7 Li dxx 112 -1.956768 6 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.665537D-01 - MO Center= -3.1D-01, -4.3D-02, -3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.633210 1 Li dxx 29 3.640912 1 Li dzz - 10 -2.395179 1 Li s 6 -2.378909 1 Li s - 98 2.255820 6 Li s 27 2.224674 1 Li dyy - 7 2.196038 1 Li px 9 2.184796 1 Li pz - 14 -2.027033 1 Li s 8 2.011202 1 Li py - - Vector 96 Occ=0.000000D+00 E= 4.683998D-01 - MO Center= 4.2D-01, 3.1D+00, 4.4D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.939527 5 Li s 131 -1.911183 7 Li s - 127 1.546097 7 Li s 69 -1.516781 5 Li s - 52 -1.503656 4 H s 32 1.430123 2 H s - 7 1.066295 1 Li px 9 -1.031229 1 Li pz - 33 -0.685872 2 H s 53 0.674836 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.838812D-01 - MO Center= -6.3D-02, -1.2D+00, -4.7D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.075919 2 H s 52 -3.990667 4 H s - 124 -1.960012 7 Li px 68 1.948915 5 Li pz - 33 -1.814740 2 H s 53 1.764580 4 H s - 141 -1.725840 7 Li dxx 88 1.712591 5 Li dzz - 123 1.209167 7 Li s 65 -1.195507 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.069908D-01 - MO Center= 2.6D-01, 1.6D+00, 2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.914200 6 Li s 102 -3.196254 6 Li s - 33 -3.048096 2 H s 53 -3.038357 4 H s - 52 2.048259 4 H s 29 -2.013684 1 Li dzz - 24 -2.000987 1 Li dxx 32 2.005282 2 H s - 8 -1.827950 1 Li py 73 1.615486 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.757 0.909 0.800 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.898 0.776 0.862 0.935 0.974 0.955 0.716 0.854 0.648 0.587 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.624 0.741 0.878 0.755 0.615 0.799 0.807 0.944 0.762 0.737 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.912 0.895 0.908 0.900 0.855 0.911 0.884 0.893 0.938 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 46 43 47 49 50 48 - overlap 0.943 0.827 0.757 0.708 0.775 0.860 0.857 0.687 0.791 0.744 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 51 52 54 55 56 58 57 59 60 - overlap 0.701 0.784 0.808 0.949 0.908 0.963 0.726 0.729 0.975 0.942 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.953 0.934 0.951 0.959 0.973 0.989 0.980 0.946 0.946 0.982 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.968 0.949 0.972 0.977 0.969 0.981 0.971 0.971 0.905 0.982 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 85 87 83 88 86 90 89 - overlap 0.973 0.879 0.968 0.765 0.798 0.777 0.926 0.708 0.936 0.904 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.823 0.748 0.978 0.823 0.998 0.941 0.997 0.987 0.987 0.988 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.992 0.997 0.999 0.999 0.997 0.980 0.985 0.966 1.000 0.967 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 119 118 120 123 - overlap 0.991 0.957 0.808 0.927 0.655 0.624 0.759 0.875 0.756 0.850 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 116 121 124 126 126 127 128 129 130 - overlap 0.538 0.722 0.852 0.638 0.686 0.699 0.992 0.992 0.992 0.988 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.985 0.994 0.961 0.993 0.948 0.982 1.000 0.979 0.979 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.959 1.000 0.960 0.999 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.997 1.000 0.979 0.980 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47517444 y = -1.29537949 z = -0.47391706 - - moments of inertia (a.u.) - ------------------ - 481.002402256923 -8.311353031929 141.233906884961 - -8.311353031929 610.530757653518 -7.749972283449 - 141.233906884961 -7.749972283449 476.712409987667 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.308621 4.187304 1.166947 -5.045630 - 1 0 1 0 -1.340183 6.346844 5.260822 -12.947849 - 1 0 0 1 0.279595 4.121958 1.184543 -5.026905 - - 2 2 0 0 2.055610 -79.001906 -58.312751 139.370267 - 2 1 1 0 -0.728059 -11.674248 -8.460239 19.406428 - 2 1 0 1 -13.034772 22.075899 25.555524 -60.666195 - 2 0 2 0 -11.362142 -87.438022 -80.042610 156.118491 - 2 0 1 1 -0.786682 -11.636384 -8.535275 19.384977 - 2 0 0 2 2.563084 -79.636086 -59.257933 141.457103 - - Line search: - step= 1.00 grad=-1.5D-04 hess= 3.7D-05 energy= -29.706872 mode=downhill - new step= 1.97 predicted energy= -29.706907 - - -------- - Step 31 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.99225620 -1.62520379 -0.98490496 - 2 h 1.0000 -0.98493860 -1.34084206 1.25338343 - 3 h 1.0000 0.24891894 3.58928766 0.26393644 - 4 h 1.0000 1.24494857 -1.32865143 -1.02204033 - 5 li 3.0000 1.31149941 -0.36047429 -2.82235414 - 6 li 3.0000 1.15331318 -1.41125573 1.12902006 - 7 li 3.0000 -2.80086113 -0.37436188 1.35201258 - 8 h 1.0000 0.84412234 3.56169362 0.85990640 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.3787808703 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -4.9734998954 -12.9113624802 -4.9576837294 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2130.0 - Time prior to 1st pass: 2130.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7068858276 -4.61D+01 1.46D-04 1.84D-05 2133.9 - 6.78D-05 1.60D-05 - d= 0,ls=0.0,diis 2 -29.7069053061 -1.95D-05 1.06D-04 2.27D-06 2137.7 - 2.45D-05 2.17D-06 - d= 0,ls=0.0,diis 3 -29.7069074121 -2.11D-06 5.23D-05 5.36D-07 2141.6 - 9.27D-06 4.33D-07 - d= 0,ls=0.0,diis 4 -29.7069080671 -6.55D-07 2.01D-05 1.06D-07 2145.4 - 3.82D-06 6.79D-08 - d= 0,ls=0.0,diis 5 -29.7069081061 -3.90D-08 1.40D-05 7.40D-08 2149.3 - 1.92D-06 3.04D-08 - d= 0,ls=0.0,diis 6 -29.7069082871 -1.81D-07 4.37D-06 1.12D-08 2153.1 - 1.06D-06 5.41D-09 - - - Total DFT energy = -29.706908287076 - One electron energy = -71.537745901422 - Coulomb energy = 31.285014631164 - Exchange-Corr. energy = -5.832957887133 - Nuclear repulsion energy = 16.378780870314 - - Numeric. integr. density = 15.000000638211 - - Total iterative time = 23.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781964D+00 - MO Center= -2.8D+00, -3.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587334 7 Li s 119 0.436024 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781678D+00 - MO Center= 1.3D+00, -3.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587314 5 Li s 61 0.436049 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774538D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587369 6 Li s 90 0.435417 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749457D+00 - MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588061 1 Li s 2 0.431541 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.544846D-01 - MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247037 3 H s 148 0.246616 8 H s - 42 0.192935 3 H s 149 0.192942 8 H s - 40 0.181740 3 H s 147 0.182037 8 H s - 14 -0.150297 1 Li s - - Vector 6 Occ=1.000000D+00 E=-2.903211D-01 - MO Center= 5.1D-02, -1.3D+00, 3.0D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.256644 4 H s 32 0.255163 2 H s - 94 0.237326 6 Li s 6 0.198059 1 Li s - 31 0.166779 2 H s 51 0.167531 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.615569D-01 - MO Center= 4.4D-02, -1.3D+00, 4.0D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.309506 2 H s 52 -0.308774 4 H s - 31 0.188015 2 H s 51 -0.187404 4 H s - 65 -0.161702 5 Li s 123 0.162475 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.676676D-01 - MO Center= -1.5D+00, -5.7D-01, -1.5D+00, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.341452 1 Li s 102 -0.322179 6 Li s - 14 0.317472 1 Li s 123 0.228819 7 Li s - 65 0.224868 5 Li s 6 0.211447 1 Li s - 98 -0.199177 6 Li s 94 -0.150833 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.441359D-01 - MO Center= -1.4D+00, -1.5D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.519624 5 Li s 131 -0.519012 7 Li s - 123 -0.322011 7 Li s 65 0.320322 5 Li s - 69 0.315692 5 Li s 127 -0.314924 7 Li s - 124 0.153559 7 Li px 68 -0.151048 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.299885D-01 - MO Center= 6.8D-01, -3.7D-01, 6.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.707823 6 Li s 69 0.308825 5 Li s - 127 0.303493 7 Li s 94 0.264239 6 Li s - 6 -0.234338 1 Li s 131 -0.202405 7 Li s - 73 -0.197986 5 Li s 98 0.188022 6 Li s - 99 0.168819 6 Li px 101 0.165580 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.214377D-01 - MO Center= -2.1D-01, -2.3D+00, -2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.228869 1 Li s 73 -1.069813 5 Li s - 131 -1.067738 7 Li s 98 0.417849 6 Li s - 16 0.261221 1 Li py 10 0.224169 1 Li s - 76 -0.193524 5 Li pz 33 -0.191880 2 H s - 132 -0.191126 7 Li px 53 -0.189009 4 H s - - Vector 12 Occ=0.000000D+00 E=-1.150812D-01 - MO Center= 3.8D-01, -7.4D-01, 3.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.471453 6 Li s 14 -0.572073 1 Li s - 73 -0.461704 5 Li s 131 -0.457213 7 Li s - 99 0.272179 6 Li px 101 0.268804 6 Li pz - 94 0.252957 6 Li s 10 0.229545 1 Li s - 103 -0.196646 6 Li px 105 -0.193214 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.117411D-01 - MO Center= 2.2D-01, -2.6D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.058379 5 Li s 131 -2.053559 7 Li s - 17 0.664217 1 Li pz 15 -0.656603 1 Li px - 53 -0.443889 4 H s 33 0.438940 2 H s - 70 0.343257 5 Li px 130 -0.342209 7 Li pz - 76 0.313141 5 Li pz 132 -0.309313 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.417119D-02 - MO Center= -6.6D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.441373 5 Li py 129 -0.441810 7 Li py - 73 0.331174 5 Li s 131 -0.318518 7 Li s - 15 -0.236504 1 Li px 17 0.230228 1 Li pz - 53 0.195228 4 H s 33 -0.190540 2 H s - 133 -0.184122 7 Li py 75 0.181560 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.208053D-02 - MO Center= 6.3D-01, -5.5D-01, 6.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.548385 6 Li s 14 2.370853 1 Li s - 43 0.621073 3 H s 150 -0.622037 8 H s - 100 -0.591503 6 Li py 104 -0.508476 6 Li py - 15 0.429542 1 Li px 17 0.429272 1 Li pz - 103 0.400577 6 Li px 105 0.392232 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.218443D-02 - MO Center= -9.0D-02, -3.2D-02, -9.0D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.646832 1 Li s 98 -0.569816 6 Li s - 53 -0.395929 4 H s 33 -0.391248 2 H s - 131 0.383824 7 Li s 73 0.376456 5 Li s - 12 -0.337987 1 Li py 10 0.329650 1 Li s - 102 -0.326404 6 Li s 150 0.322422 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.896988D-02 - MO Center= -4.3D-01, -2.7D-01, -3.8D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.828579 2 H s 53 0.802384 4 H s - 69 -0.805116 5 Li s 127 -0.805321 7 Li s - 73 0.578113 5 Li s 16 -0.565255 1 Li py - 131 0.549605 7 Li s 128 -0.542218 7 Li px - 72 -0.527690 5 Li pz 12 -0.502452 1 Li py - - Vector 18 Occ=0.000000D+00 E=-7.545481D-02 - MO Center= 7.9D-01, -9.6D-01, 7.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.421889 4 H s 33 1.399761 2 H s - 101 -0.771599 6 Li pz 99 0.756861 6 Li px - 105 -0.629617 6 Li pz 103 0.610701 6 Li px - 72 0.540778 5 Li pz 128 -0.517271 7 Li px - 69 0.469924 5 Li s 127 -0.436470 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.172867D-02 - MO Center= -8.6D-01, -1.6D+00, -8.5D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.745896 1 Li s 102 -6.188541 6 Li s - 73 -2.082925 5 Li s 131 -2.070888 7 Li s - 103 0.894086 6 Li px 105 0.885095 6 Li pz - 98 0.862016 6 Li s 15 0.758018 1 Li px - 16 0.752173 1 Li py 10 -0.734639 1 Li s - - Vector 20 Occ=0.000000D+00 E=-7.022784D-02 - MO Center= -1.3D+00, 2.2D-01, -1.3D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.340006 1 Li s 73 -4.721006 5 Li s - 131 -4.728780 7 Li s 102 3.199118 6 Li s - 76 -0.911179 5 Li pz 43 -0.898785 3 H s - 132 -0.902030 7 Li px 104 0.887435 6 Li py - 150 0.812767 8 H s 98 0.784406 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.648761D-02 - MO Center= 5.5D-01, -1.7D+00, 5.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.856213 6 Li s 98 -0.909691 6 Li s - 14 -0.790443 1 Li s 150 0.730837 8 H s - 11 0.621571 1 Li px 13 0.620957 1 Li pz - 104 0.615833 6 Li py 43 -0.603364 3 H s - 76 -0.550679 5 Li pz 132 -0.550078 7 Li px - - Vector 22 Occ=0.000000D+00 E=-6.543229D-02 - MO Center= -2.5D+00, 1.1D+00, -2.4D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.313154 5 Li s 131 -2.261810 7 Li s - 69 -1.411183 5 Li s 127 1.414801 7 Li s - 74 -0.770953 5 Li px 134 0.767026 7 Li pz - 53 0.332568 4 H s 33 -0.322420 2 H s - 128 0.279792 7 Li px 72 -0.274397 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.323284D-02 - MO Center= 1.7D-01, 6.8D-01, 2.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.317690 6 Li pz 103 -1.286644 6 Li px - 17 -1.187580 1 Li pz 15 1.176915 1 Li px - 132 -1.050781 7 Li px 76 1.044505 5 Li pz - 73 0.970255 5 Li s 131 -0.958980 7 Li s - 74 0.823966 5 Li px 134 -0.822419 7 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.016224D-02 - MO Center= -9.5D-01, 6.9D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.884728 1 Li s 73 -6.669828 5 Li s - 131 -6.638994 7 Li s 10 3.783734 1 Li s - 76 -1.833879 5 Li pz 132 -1.807383 7 Li px - 134 1.552482 7 Li pz 74 1.536898 5 Li px - 102 1.445317 6 Li s 69 -1.404401 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.771635D-02 - MO Center= -6.2D-02, -1.5D+00, -7.8D-02, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.404850 1 Li s 73 -8.719537 5 Li s - 131 -8.725178 7 Li s 102 5.885843 6 Li s - 16 1.968753 1 Li py 134 1.777165 7 Li pz - 74 1.746224 5 Li px 15 -1.641630 1 Li px - 17 -1.576382 1 Li pz 76 -1.209579 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.523151D-02 - MO Center= 1.5D-01, -5.0D-01, 1.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.266936 6 Li s 14 -12.682914 1 Li s - 131 -4.706193 7 Li s 73 -4.649103 5 Li s - 103 -4.074812 6 Li px 105 -4.027434 6 Li pz - 15 -3.435591 1 Li px 17 -3.328356 1 Li pz - 10 -3.150713 1 Li s 98 2.569334 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.337681D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.733373 5 Li s 131 5.543239 7 Li s - 17 -5.344863 1 Li pz 15 5.212309 1 Li px - 103 -1.703187 6 Li px 105 1.670030 6 Li pz - 74 0.938934 5 Li px 134 -0.895157 7 Li pz - 72 0.743485 5 Li pz 128 -0.744241 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.969759D-02 - MO Center= -1.4D-01, -1.4D+00, -1.1D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.025427 1 Li pz 15 2.974289 1 Li px - 73 -2.324341 5 Li s 131 2.273000 7 Li s - 133 -1.490045 7 Li py 75 1.455761 5 Li py - 76 0.990942 5 Li pz 132 -0.978538 7 Li px - 105 0.738873 6 Li pz 103 -0.732030 6 Li px - - Vector 29 Occ=0.000000D+00 E=-4.761868D-02 - MO Center= -8.9D-02, -1.2D+00, -9.6D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.606749 6 Li s 73 -5.282478 5 Li s - 131 -5.083830 7 Li s 132 -1.863440 7 Li px - 76 -1.845204 5 Li pz 14 1.762439 1 Li s - 98 1.345747 6 Li s 103 -1.350220 6 Li px - 105 -1.324109 6 Li pz 75 1.043914 5 Li py - - Vector 30 Occ=0.000000D+00 E=-4.463623D-02 - MO Center= -8.3D-01, -2.3D+00, -8.4D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.355218 1 Li s 102 -10.127711 6 Li s - 73 -9.189765 5 Li s 131 -9.233313 7 Li s - 16 5.514184 1 Li py 15 3.594184 1 Li px - 17 3.610872 1 Li pz 76 -1.823796 5 Li pz - 132 -1.793155 7 Li px 10 1.734198 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.755427D-02 - MO Center= -5.4D-01, -1.4D+00, -4.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.353537 5 Li s 131 -39.938145 7 Li s - 17 15.864784 1 Li pz 15 -15.682463 1 Li px - 134 6.201671 7 Li pz 74 -6.144859 5 Li px - 75 -5.178729 5 Li py 133 5.104452 7 Li py - 76 4.273350 5 Li pz 132 -4.086290 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.667604D-02 - MO Center= 4.0D-01, -1.7D+00, 3.6D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.808996 6 Li s 131 -9.031229 7 Li s - 73 -7.225576 5 Li s 14 4.273583 1 Li s - 132 -3.276264 7 Li px 76 -3.065828 5 Li pz - 104 2.848005 6 Li py 10 2.000216 1 Li s - 98 -1.710318 6 Li s 103 -1.637125 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.289560D-02 - MO Center= 1.6D+00, -1.7D+00, 1.9D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -4.421097 5 Li s 14 4.172230 1 Li s - 103 4.119376 6 Li px 105 -4.014144 6 Li pz - 134 2.575246 7 Li pz 74 -1.874618 5 Li px - 76 -1.439482 5 Li pz 17 1.268669 1 Li pz - 101 1.198112 6 Li pz 33 -1.190630 2 H s - - Vector 34 Occ=0.000000D+00 E=-3.268695D-02 - MO Center= -7.6D-01, -1.2D+00, -1.0D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 66.670444 1 Li s 131 -29.441901 7 Li s - 73 -28.569116 5 Li s 16 7.661592 1 Li py - 102 -7.274427 6 Li s 74 6.092139 5 Li px - 134 5.980345 7 Li pz 132 -4.044587 7 Li px - 76 -3.897454 5 Li pz 133 2.621468 7 Li py - - Vector 35 Occ=0.000000D+00 E=-2.794567D-02 - MO Center= -6.7D-01, -1.1D+00, -4.9D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 55.328312 1 Li s 102 -43.211552 6 Li s - 73 -10.660198 5 Li s 15 9.804496 1 Li px - 103 8.034042 6 Li px 105 7.101165 6 Li pz - 17 7.023068 1 Li pz 16 2.147846 1 Li py - 76 -1.709529 5 Li pz 69 -1.655222 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.762797D-02 - MO Center= -1.4D+00, 5.6D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.915005 7 Li s 73 31.666420 5 Li s - 17 10.026706 1 Li pz 14 7.792196 1 Li s - 15 -7.437292 1 Li px 132 -6.627296 7 Li px - 76 6.536248 5 Li pz 102 -6.484583 6 Li s - 105 4.088081 6 Li pz 134 3.834547 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.436699D-02 - MO Center= 2.7D-01, 4.3D-02, 1.8D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.995268 1 Li s 14 6.269340 1 Li s - 98 -4.388721 6 Li s 131 -4.189080 7 Li s - 69 -4.153489 5 Li s 127 -4.103189 7 Li s - 73 -3.823076 5 Li s 12 2.356230 1 Li py - 130 2.007852 7 Li pz 70 1.987259 5 Li px - - Vector 38 Occ=0.000000D+00 E=-2.247898D-02 - MO Center= 1.4D-01, -8.4D-01, 1.1D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.833519 6 Li s 73 -16.546720 5 Li s - 131 -16.149350 7 Li s 14 9.657560 1 Li s - 103 -5.008577 6 Li px 105 -4.900063 6 Li pz - 10 -3.765643 1 Li s 76 -3.677164 5 Li pz - 132 -3.613914 7 Li px 16 3.249111 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.977254D-02 - MO Center= 4.5D-01, -1.0D-01, 4.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.883152 6 Li s 14 -10.977562 1 Li s - 98 6.923547 6 Li s 73 -4.978479 5 Li s - 131 -4.360138 7 Li s 99 -2.992371 6 Li px - 101 -2.922289 6 Li pz 43 2.843596 3 H s - 33 -2.406746 2 H s 53 -2.382314 4 H s - - Vector 40 Occ=0.000000D+00 E=-1.784409D-02 - MO Center= -3.9D-01, 1.4D+00, -3.7D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.355230 7 Li s 73 19.225402 5 Li s - 17 8.563015 1 Li pz 15 -8.439819 1 Li px - 69 -6.104375 5 Li s 127 6.107254 7 Li s - 13 -4.250541 1 Li pz 11 4.147840 1 Li px - 75 -3.410497 5 Li py 133 3.391586 7 Li py - - Vector 41 Occ=0.000000D+00 E=-1.591731D-02 - MO Center= 8.4D-01, 1.1D+00, 8.4D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.488659 1 Li s 102 -17.690521 6 Li s - 73 -11.780762 5 Li s 131 -11.707893 7 Li s - 16 5.348223 1 Li py 74 3.244913 5 Li px - 134 3.248292 7 Li pz 98 -3.213604 6 Li s - 103 2.978848 6 Li px 105 2.950055 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.009685D-03 - MO Center= -3.9D-01, -1.9D+00, -4.1D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.120734 7 Li s 73 19.964249 5 Li s - 17 10.109906 1 Li pz 15 -9.844543 1 Li px - 133 3.137264 7 Li py 75 -3.097497 5 Li py - 134 2.498862 7 Li pz 74 -2.444348 5 Li px - 33 -1.964769 2 H s 53 1.948819 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.399286D-03 - MO Center= -2.6D-01, -4.9D-01, -2.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.716120 1 Li s 102 -6.894986 6 Li s - 69 3.943302 5 Li s 127 3.928796 7 Li s - 10 -3.747301 1 Li s 128 1.891335 7 Li px - 72 1.837012 5 Li pz 15 1.810765 1 Li px - 73 -1.795914 5 Li s 53 -1.587783 4 H s - - Vector 44 Occ=0.000000D+00 E= 7.515755D-03 - MO Center= 3.3D-01, -1.9D+00, 3.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.525894 1 Li s 73 -17.569524 5 Li s - 131 -17.328703 7 Li s 102 12.212359 6 Li s - 98 -7.889443 6 Li s 10 5.813591 1 Li s - 16 3.821719 1 Li py 76 -3.629615 5 Li pz - 132 -3.580691 7 Li px 69 -3.360106 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.260323D-02 - MO Center= -8.5D-01, -1.7D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.423371 1 Li s 102 -2.273981 6 Li s - 15 1.769548 1 Li px 11 -1.691105 1 Li px - 105 1.604682 6 Li pz 69 1.524504 5 Li s - 73 -1.295427 5 Li s 13 1.225196 1 Li pz - 10 -1.171715 1 Li s 72 1.145799 5 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.282129D-02 - MO Center= 6.9D-03, 8.0D-01, 2.8D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.812429 1 Li s 102 -11.487458 6 Li s - 73 -8.245364 5 Li s 131 -7.846384 7 Li s - 10 -6.776910 1 Li s 98 3.751924 6 Li s - 17 2.912811 1 Li pz 127 2.733162 7 Li s - 15 2.659365 1 Li px 103 2.668781 6 Li px - - Vector 47 Occ=0.000000D+00 E= 1.783017D-02 - MO Center= -2.4D-01, -1.6D+00, -2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.648394 7 Li s 73 12.502488 5 Li s - 33 -6.574665 2 H s 53 6.606094 4 H s - 17 2.817271 1 Li pz 15 -2.739382 1 Li px - 69 -2.615105 5 Li s 127 2.604623 7 Li s - 132 -2.374904 7 Li px 76 2.346186 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.049800D-02 - MO Center= -1.2D+00, -7.0D-01, -1.2D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.616642 1 Li s 131 -8.924991 7 Li s - 73 -8.822727 5 Li s 102 -4.121540 6 Li s - 10 -3.797556 1 Li s 16 3.718453 1 Li py - 15 3.402247 1 Li px 17 3.410679 1 Li pz - 76 -2.262337 5 Li pz 132 -2.263280 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.651198D-02 - MO Center= -1.1D-01, -8.6D-01, -5.1D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.816152 5 Li s 131 -3.811388 7 Li s - 103 -2.145801 6 Li px 105 2.109250 6 Li pz - 101 -1.946099 6 Li pz 99 1.929012 6 Li px - 127 1.673489 7 Li s 69 -1.588577 5 Li s - 132 -1.279760 7 Li px 76 1.250018 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.753895D-02 - MO Center= 1.7D-02, -9.5D-01, 1.2D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.110308 6 Li s 14 -20.553747 1 Li s - 98 -9.819377 6 Li s 103 -3.840377 6 Li px - 105 -3.802111 6 Li pz 69 3.643756 5 Li s - 127 3.588768 7 Li s 15 -3.273259 1 Li px - 17 -3.199468 1 Li pz 10 2.895904 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.312860D-02 - MO Center= -3.5D-01, -7.7D-01, -3.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.300841 6 Li s 131 -4.226039 7 Li s - 73 -3.661141 5 Li s 98 3.014229 6 Li s - 10 -2.928078 1 Li s 53 2.096401 4 H s - 33 2.056317 2 H s 100 2.007637 6 Li py - 43 1.862930 3 H s 72 -1.619145 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.814502D-02 - MO Center= -6.8D-01, -3.5D-01, -6.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.469483 5 Li s 131 -30.174470 7 Li s - 17 10.140266 1 Li pz 15 -10.007970 1 Li px - 69 -4.588564 5 Li s 127 4.592012 7 Li s - 76 4.181558 5 Li pz 132 -4.104723 7 Li px - 74 -4.051918 5 Li px 134 4.067585 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.087609D-02 - MO Center= -3.9D-01, -2.0D+00, -3.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.940955 1 Li s 102 -13.674699 6 Li s - 131 -13.479425 7 Li s 73 -13.060943 5 Li s - 33 4.830733 2 H s 53 4.818051 4 H s - 98 -3.623440 6 Li s 16 3.414210 1 Li py - 10 -3.307318 1 Li s 17 2.839245 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.080403D-02 - MO Center= -4.6D-01, -1.8D+00, -4.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.349277 1 Li s 73 -12.676556 5 Li s - 131 -12.638416 7 Li s 10 -10.090403 1 Li s - 53 -4.941824 4 H s 33 -4.888875 2 H s - 69 4.554238 5 Li s 127 4.515763 7 Li s - 102 -4.189814 6 Li s 98 3.705045 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.306911D-02 - MO Center= -8.9D-01, -5.9D-01, -9.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.411260 1 Li s 102 -6.321538 6 Li s - 131 4.465550 7 Li s 98 4.004578 6 Li s - 127 -3.983570 7 Li s 69 -3.714760 5 Li s - 73 3.659473 5 Li s 12 3.352027 1 Li py - 53 -2.336656 4 H s 130 2.148255 7 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.770625D-02 - MO Center= 5.5D-02, -4.8D-01, 5.2D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.832406 5 Li s 131 -11.650996 7 Li s - 33 -4.643144 2 H s 69 -4.508516 5 Li s - 53 4.379491 4 H s 127 4.319349 7 Li s - 17 3.089222 1 Li pz 15 -2.986146 1 Li px - 76 2.512003 5 Li pz 132 -2.464863 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.492746D-02 - MO Center= -6.1D-01, -1.2D+00, -6.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.236461 1 Li s 102 -8.364456 6 Li s - 53 -6.707088 4 H s 33 -6.668658 2 H s - 10 5.154671 1 Li s 11 2.698797 1 Li px - 13 2.565902 1 Li pz 127 2.173499 7 Li s - 69 2.124191 5 Li s 103 1.554467 6 Li px - - Vector 58 Occ=0.000000D+00 E= 7.778784D-02 - MO Center= 3.8D-01, 3.1D+00, 3.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.350586 6 Li s 14 -8.388818 1 Li s - 150 -5.213617 8 H s 43 5.104589 3 H s - 73 -4.538944 5 Li s 131 -4.327631 7 Li s - 103 -2.720064 6 Li px 105 -2.704855 6 Li pz - 42 -2.672564 3 H s 149 2.617923 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.015933D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.435882 5 Li s 131 -6.309541 7 Li s - 69 -5.410885 5 Li s 127 5.395564 7 Li s - 13 -4.000453 1 Li pz 11 3.858700 1 Li px - 17 3.274026 1 Li pz 15 -3.240083 1 Li px - 130 -1.921372 7 Li pz 70 1.887049 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.240272D-02 - MO Center= 2.1D-01, -7.7D-01, 1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.279603 1 Li s 98 -6.857833 6 Li s - 10 5.732076 1 Li s 131 -5.127090 7 Li s - 73 -5.040738 5 Li s 69 -3.063857 5 Li s - 127 -2.950812 7 Li s 53 2.819834 4 H s - 33 2.777939 2 H s 99 2.131164 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.137313D-01 - MO Center= -6.4D-01, -5.7D-01, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.562978 7 Li s 73 1.545150 5 Li s - 53 -1.092272 4 H s 33 1.034954 2 H s - 52 0.945541 4 H s 32 -0.934678 2 H s - 13 -0.715623 1 Li pz 11 0.696189 1 Li px - 15 -0.573924 1 Li px 17 0.562091 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.197840D-01 - MO Center= -2.4D-01, -9.8D-01, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.018328 1 Li s 102 -3.133190 6 Li s - 33 2.290226 2 H s 53 2.251810 4 H s - 69 -1.332899 5 Li s 127 -1.332985 7 Li s - 94 -0.901318 6 Li s 15 0.852731 1 Li px - 17 0.845623 1 Li pz 131 -0.721004 7 Li s - - Vector 63 Occ=0.000000D+00 E= 1.276796D-01 - MO Center= -2.5D-02, -1.0D+00, -2.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.754862 4 H s 33 4.731121 2 H s - 13 -1.390539 1 Li pz 11 1.372231 1 Li px - 32 -0.842664 2 H s 52 0.821812 4 H s - 73 -0.661112 5 Li s 131 0.630835 7 Li s - 9 0.577580 1 Li pz 7 -0.567437 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.450438D-01 - MO Center= -5.5D-01, -9.1D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.766937 1 Li s 98 -1.922086 6 Li s - 33 1.589774 2 H s 53 1.552600 4 H s - 69 -1.527188 5 Li s 127 -1.516319 7 Li s - 14 -1.210874 1 Li s 6 -0.899450 1 Li s - 73 0.755674 5 Li s 99 0.752454 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.609259D-01 - MO Center= -6.9D-01, -5.7D-01, -6.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.623983 5 Li s 131 -3.597983 7 Li s - 33 -2.616652 2 H s 53 2.604129 4 H s - 17 1.644860 1 Li pz 15 -1.620197 1 Li px - 85 -0.875153 5 Li dxz 143 0.874347 7 Li dxz - 65 -0.731165 5 Li s 123 0.727676 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.697592D-01 - MO Center= -4.6D-01, -7.1D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.440691 1 Li s 98 -3.819637 6 Li s - 53 2.644498 4 H s 33 2.616899 2 H s - 69 -2.047860 5 Li s 127 -2.053820 7 Li s - 12 1.397658 1 Li py 102 1.301329 6 Li s - 14 1.140839 1 Li s 84 1.101996 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.733699D-01 - MO Center= 1.2D-01, -9.0D-01, 2.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.168153 7 Li s 73 1.115109 5 Li s - 116 -0.919821 6 Li dyz 113 0.901434 6 Li dxy - 142 0.843144 7 Li dxy 87 -0.819565 5 Li dyz - 145 0.680949 7 Li dyz 84 -0.650191 5 Li dxy - 17 0.612184 1 Li pz 15 -0.603926 1 Li px - - Vector 68 Occ=0.000000D+00 E= 2.010730D-01 - MO Center= 4.8D-02, -9.0D-01, 4.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.543106 6 Li s 10 3.888308 1 Li s - 98 -3.096729 6 Li s 33 2.222934 2 H s - 53 2.229127 4 H s 73 -1.805124 5 Li s - 131 -1.773812 7 Li s 69 -1.475895 5 Li s - 127 -1.438144 7 Li s 11 0.937642 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.104990D-01 - MO Center= -7.5D-03, -1.2D+00, -1.9D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.118980 1 Li s 33 3.398407 2 H s - 53 3.384054 4 H s 69 -2.757564 5 Li s - 127 -2.763781 7 Li s 102 -2.466852 6 Li s - 73 -2.058421 5 Li s 131 -2.046684 7 Li s - 10 1.467701 1 Li s 114 1.449701 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.208362D-01 - MO Center= 2.6D-01, -1.1D+00, 2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.417816 6 Li s 14 5.040516 1 Li s - 131 -2.781293 7 Li s 53 2.663880 4 H s - 73 -2.301093 5 Li s 33 2.140248 2 H s - 10 -1.892229 1 Li s 69 1.711291 5 Li s - 101 1.532191 6 Li pz 127 1.513237 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.218607D-01 - MO Center= -4.5D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.380766 2 H s 73 -2.322879 5 Li s - 53 -2.010620 4 H s 131 1.849306 7 Li s - 15 1.510728 1 Li px 17 -1.405319 1 Li pz - 127 1.367536 7 Li s 69 -1.035908 5 Li s - 84 -1.000242 5 Li dxy 145 0.988359 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.460422D-01 - MO Center= -1.3D-01, -1.2D+00, -1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.943461 2 H s 53 -2.774846 4 H s - 73 -2.250776 5 Li s 131 2.151986 7 Li s - 32 2.064022 2 H s 52 -2.020776 4 H s - 69 1.854958 5 Li s 127 -1.830103 7 Li s - 9 -1.126779 1 Li pz 7 1.095393 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.476748D-01 - MO Center= -2.2D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.500371 6 Li s 53 -3.952327 4 H s - 33 -3.869464 2 H s 14 -3.741201 1 Li s - 6 1.862661 1 Li s 102 1.777590 6 Li s - 99 -1.236144 6 Li px 101 -1.204179 6 Li pz - 7 1.060656 1 Li px 113 -1.059542 6 Li dxy - - Vector 74 Occ=0.000000D+00 E= 2.609600D-01 - MO Center= -7.5D-01, -1.1D+00, -7.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.258311 1 Li dxx 29 -1.256997 1 Li dzz - 52 -1.092921 4 H s 32 1.066023 2 H s - 127 0.991710 7 Li s 69 -0.981029 5 Li s - 33 -0.799993 2 H s 53 0.761582 4 H s - 128 0.643885 7 Li px 72 -0.636721 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.793929D-01 - MO Center= -5.3D-01, -7.0D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.246828 1 Li s 102 -4.575754 6 Li s - 73 -2.776436 5 Li s 131 -2.769836 7 Li s - 10 2.401437 1 Li s 33 -1.854925 2 H s - 53 -1.859447 4 H s 25 1.110170 1 Li dxy - 28 1.106530 1 Li dyz 12 1.098299 1 Li py - - Vector 76 Occ=0.000000D+00 E= 2.869600D-01 - MO Center= 2.5D-01, -9.9D-01, 2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.409952 1 Li s 53 4.332411 4 H s - 33 4.273104 2 H s 131 -4.237860 7 Li s - 73 -4.099682 5 Li s 52 3.978236 4 H s - 94 -3.983383 6 Li s 32 3.943126 2 H s - 10 -3.443231 1 Li s 102 2.744015 6 Li s - - Vector 77 Occ=0.000000D+00 E= 3.086889D-01 - MO Center= 1.0D-01, -1.1D+00, 9.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.618534 1 Li s 102 -9.141794 6 Li s - 10 -6.560397 1 Li s 94 4.094801 6 Li s - 98 3.875613 6 Li s 6 -3.745708 1 Li s - 7 -3.342175 1 Li px 9 -3.299116 1 Li pz - 95 -3.220063 6 Li px 97 -3.075467 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.141781D-01 - MO Center= -1.1D-01, -1.0D+00, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.555254 5 Li s 131 -7.416644 7 Li s - 32 -5.047918 2 H s 52 5.049012 4 H s - 33 -5.004102 2 H s 53 4.998501 4 H s - 65 -3.153103 5 Li s 68 -3.008692 5 Li pz - 123 3.023557 7 Li s 124 2.926733 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.414911D-01 - MO Center= 1.6D-02, -5.5D-01, 1.6D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.227136 6 Li s 26 3.044708 1 Li dxz - 131 -3.041874 7 Li s 73 -2.985865 5 Li s - 123 2.966748 7 Li s 65 2.937457 5 Li s - 10 -2.882153 1 Li s 94 -2.473163 6 Li s - 127 2.330037 7 Li s 69 2.301435 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.533445D-01 - MO Center= 6.5D-02, 2.0D+00, 8.3D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.540454 1 Li s 73 -4.154961 5 Li s - 131 -4.021665 7 Li s 102 -2.888739 6 Li s - 6 -2.715045 1 Li s 10 -1.601120 1 Li s - 42 -1.578786 3 H s 98 1.562649 6 Li s - 65 1.546265 5 Li s 123 1.507602 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.587786D-01 - MO Center= -4.5D-01, -3.3D-01, -5.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.640051 7 Li s 73 9.590783 5 Li s - 9 -3.455829 1 Li pz 7 3.353404 1 Li px - 17 2.891929 1 Li pz 15 -2.840792 1 Li px - 123 2.566886 7 Li s 65 -2.548795 5 Li s - 66 2.412904 5 Li px 126 -2.414520 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.656525D-01 - MO Center= -3.6D-01, 6.1D-02, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.553780 1 Li s 10 -2.700752 1 Li s - 6 -2.313998 1 Li s 102 -1.871966 6 Li s - 98 1.635186 6 Li s 123 -1.617084 7 Li s - 65 -1.498260 5 Li s 27 1.262850 1 Li dyy - 144 0.929362 7 Li dyy 33 -0.911179 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.704194D-01 - MO Center= -7.6D-01, -1.0D+00, -7.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.381316 5 Li s 127 -1.367986 7 Li s - 131 -1.372735 7 Li s 73 1.315268 5 Li s - 13 1.213463 1 Li pz 11 -1.197172 1 Li px - 28 0.874565 1 Li dyz 25 -0.867500 1 Li dxy - 130 0.834318 7 Li pz 70 -0.823372 5 Li px - - Vector 84 Occ=0.000000D+00 E= 3.817979D-01 - MO Center= -3.5D-01, -7.6D-01, -6.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.510402 1 Li s 102 -3.956090 6 Li s - 73 -2.707497 5 Li s 131 -2.574649 7 Li s - 32 1.766708 2 H s 52 1.638065 4 H s - 98 -1.098353 6 Li s 124 -1.101204 7 Li px - 68 -1.078324 5 Li pz 16 0.974124 1 Li py - - Vector 85 Occ=0.000000D+00 E= 3.833936D-01 - MO Center= 3.2D-01, -9.6D-01, 3.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.804252 1 Li s 33 0.757900 2 H s - 53 -0.715230 4 H s 52 0.688744 4 H s - 131 -0.658134 7 Li s 66 -0.636500 5 Li px - 51 -0.563785 4 H s 97 0.541691 6 Li pz - 91 0.517622 6 Li px 93 -0.517328 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.915190D-01 - MO Center= -3.1D-01, -1.0D-01, -3.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.046782 5 Li s 131 -2.770663 7 Li s - 9 1.616336 1 Li pz 7 -1.487591 1 Li px - 123 1.437307 7 Li s 65 -1.420318 5 Li s - 146 -1.383282 7 Li dzz 83 1.342678 5 Li dxx - 66 -1.176157 5 Li px 126 1.173375 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.943239D-01 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.024643 1 Li s 131 -3.715880 7 Li s - 73 -3.505213 5 Li s 94 -2.666684 6 Li s - 53 -2.270891 4 H s 33 -2.248827 2 H s - 112 2.146064 6 Li dxx 117 2.150320 6 Li dzz - 115 1.903381 6 Li dyy 7 -1.687056 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.026079D-01 - MO Center= -4.4D-01, -5.5D-01, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.550587 4 H s 33 2.516697 2 H s - 98 -2.232873 6 Li s 67 1.138037 5 Li py - 125 1.114778 7 Li py 6 1.035227 1 Li s - 14 -1.022632 1 Li s 94 -0.999197 6 Li s - 26 0.871122 1 Li dxz 95 0.823511 6 Li px - - Vector 89 Occ=0.000000D+00 E= 4.082981D-01 - MO Center= 4.1D-01, -9.2D-01, 4.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.527153 1 Li s 102 -4.067674 6 Li s - 96 1.448591 6 Li py 73 -1.151272 5 Li s - 131 -1.132524 7 Li s 10 -1.100146 1 Li s - 92 -1.031166 6 Li py 123 -0.976774 7 Li s - 65 -0.966497 5 Li s 100 -0.943853 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.192966D-01 - MO Center= -8.4D-01, -9.3D-01, -8.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -3.064591 1 Li pz 7 3.048286 1 Li px - 131 2.301454 7 Li s 33 -2.288948 2 H s - 53 2.256778 4 H s 73 -2.251133 5 Li s - 146 2.008761 7 Li dzz 83 -1.992571 5 Li dxx - 13 1.878031 1 Li pz 11 -1.861992 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.279174D-01 - MO Center= -6.3D-02, -1.3D+00, -7.2D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.935530 1 Li s 26 -4.461054 1 Li dxz - 7 -3.312822 1 Li px 9 -3.285817 1 Li pz - 95 -3.118118 6 Li px 97 -3.049545 6 Li pz - 114 2.790700 6 Li dxz 112 2.492555 6 Li dxx - 6 -2.434423 1 Li s 117 2.438165 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.457822D-01 - MO Center= -6.8D-01, -1.6D+00, -6.1D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.019344 1 Li s 131 -3.417109 7 Li s - 73 -3.302672 5 Li s 32 -3.193673 2 H s - 102 -3.029422 6 Li s 52 -2.643487 4 H s - 6 -1.993407 1 Li s 8 -1.843122 1 Li py - 9 1.340786 1 Li pz 68 1.300224 5 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.493630D-01 - MO Center= 3.0D-02, -9.4D-01, -3.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -4.466230 4 H s 32 4.228194 2 H s - 7 3.302336 1 Li px 9 -3.231789 1 Li pz - 95 2.397518 6 Li px 97 -2.402876 6 Li pz - 127 -1.639535 7 Li s 69 1.594578 5 Li s - 11 -1.511206 1 Li px 13 1.487586 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.604059D-01 - MO Center= -5.1D-01, -1.1D+00, -5.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.507813 4 H s 32 4.297613 2 H s - 6 1.738742 1 Li s 68 -1.716120 5 Li pz - 124 -1.698341 7 Li px 98 -1.583945 6 Li s - 67 1.543522 5 Li py 102 1.521286 6 Li s - 125 1.505639 7 Li py 88 -1.487572 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.706488D-01 - MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.433018 5 Li s 131 -2.440781 7 Li s - 52 -1.719959 4 H s 32 1.637688 2 H s - 127 1.588176 7 Li s 69 -1.568899 5 Li s - 7 1.332706 1 Li px 9 -1.337399 1 Li pz - 97 -0.669471 6 Li pz 95 0.642588 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.748674D-01 - MO Center= -3.6D-01, -1.1D-01, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.618807 1 Li dxx 29 3.635506 1 Li dzz - 6 -2.316028 1 Li s 10 -2.207654 1 Li s - 27 2.174341 1 Li dyy 95 1.923185 6 Li px - 97 1.913874 6 Li pz 98 1.895505 6 Li s - 7 1.792208 1 Li px 112 -1.789042 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 4.933863D-01 - MO Center= -1.5D-02, -1.2D+00, -5.4D-04, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.223783 2 H s 52 -4.130272 4 H s - 68 2.096547 5 Li pz 124 -2.097494 7 Li px - 33 -1.868758 2 H s 53 1.800132 4 H s - 88 1.799570 5 Li dzz 141 -1.807213 7 Li dxx - 87 -1.261880 5 Li dyz 142 1.259955 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.116629D-01 - MO Center= 1.2D-01, 1.5D+00, 1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.829889 6 Li s 33 -3.143099 2 H s - 53 -3.155349 4 H s 102 -2.581279 6 Li s - 29 -2.358510 1 Li dzz 24 -2.343324 1 Li dxx - 8 -1.881084 1 Li py 73 1.585819 5 Li s - 131 1.532144 7 Li s 52 1.512787 4 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781694D+00 - MO Center= -2.8D+00, -3.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586859 7 Li s 119 0.437435 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781414D+00 - MO Center= 1.3D+00, -3.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586853 5 Li s 61 0.437444 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774290D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587258 6 Li s 90 0.435488 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749225D+00 - MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587220 1 Li s 2 0.433636 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.545469D-01 - MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246633 3 H s 148 0.245966 8 H s - 42 0.193456 3 H s 149 0.188928 8 H s - 40 0.181734 3 H s 147 0.181527 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.872074D-01 - MO Center= 9.6D-02, -1.3D+00, 7.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.289582 4 H s 32 0.287960 2 H s - 94 0.196671 6 Li s 6 0.182172 1 Li s - 51 0.168723 4 H s 31 0.167744 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.595574D-01 - MO Center= 8.1D-02, -1.3D+00, 7.8D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.319255 2 H s 52 -0.317512 4 H s - 31 0.189498 2 H s 51 -0.188716 4 H s - 65 -0.160284 5 Li s 123 0.160302 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595920D-01 - MO Center= -1.1D+00, 1.2D-02, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.431155 5 Li s 123 0.426199 7 Li s - 69 0.405587 5 Li s 127 0.398428 7 Li s - 14 0.291001 1 Li s 102 -0.276112 6 Li s - 98 -0.209593 6 Li s 68 -0.178414 5 Li pz - 124 -0.175930 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.555540D-01 - MO Center= -1.0D+00, 1.1D-01, -9.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.491072 5 Li s 131 -0.491363 7 Li s - 123 -0.434126 7 Li s 65 0.428096 5 Li s - 127 -0.393668 7 Li s 69 0.390687 5 Li s - 33 0.200883 2 H s 53 -0.200035 4 H s - 124 0.200259 7 Li px 68 -0.198343 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.456969D-01 - MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.676581 6 Li s 102 0.341105 6 Li s - 94 0.323502 6 Li s 6 -0.170095 1 Li s - 53 -0.168298 4 H s 33 -0.166967 2 H s - 95 0.154003 6 Li px 97 0.150462 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.286356D-01 - MO Center= -7.7D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.229509 1 Li s 10 0.661297 1 Li s - 102 -0.442236 6 Li s 73 -0.353900 5 Li s - 131 -0.350507 7 Li s 33 -0.323013 2 H s - 53 -0.324058 4 H s 98 0.230904 6 Li s - 6 0.211305 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.152451D-01 - MO Center= -5.1D-01, -7.1D-01, -5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.629606 1 Li s 70 0.265825 5 Li px - 130 0.263071 7 Li pz 100 -0.207312 6 Li py - 73 -0.195866 5 Li s 131 -0.190437 7 Li s - 102 -0.176658 6 Li s 71 -0.171233 5 Li py - 129 -0.169735 7 Li py 99 -0.162471 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.072180D-01 - MO Center= -1.2D-01, -4.3D-01, -1.3D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.733822 5 Li s 131 -1.737210 7 Li s - 17 0.618159 1 Li pz 15 -0.606509 1 Li px - 53 -0.580768 4 H s 33 0.577778 2 H s - 101 -0.328493 6 Li pz 99 0.321609 6 Li px - 72 0.294172 5 Li pz 128 -0.293712 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.948752D-02 - MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.439172 5 Li py 129 -0.438250 7 Li py - 33 -0.383282 2 H s 53 0.382955 4 H s - 101 0.324090 6 Li pz 99 -0.322414 6 Li px - 70 -0.240137 5 Li px 130 0.239396 7 Li pz - 73 -0.195090 5 Li s 131 0.186521 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.721073D-02 - MO Center= 6.6D-01, -4.3D-01, 6.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.128959 6 Li s 14 -1.414332 1 Li s - 43 -0.867281 3 H s 150 0.764921 8 H s - 100 0.757802 6 Li py 103 -0.345266 6 Li px - 105 -0.336789 6 Li pz 104 0.309374 6 Li py - 131 -0.290194 7 Li s 73 -0.273844 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.794768D-02 - MO Center= -1.7D-01, -2.7D-01, -1.6D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.848507 6 Li s 14 -1.664642 1 Li s - 12 -0.596659 1 Li py 33 -0.570893 2 H s - 53 -0.569523 4 H s 72 0.463939 5 Li pz - 128 0.461904 7 Li px 103 -0.433476 6 Li px - 105 -0.425260 6 Li pz 69 0.402066 5 Li s - - Vector 17 Occ=0.000000D+00 E=-7.460253D-02 - MO Center= 4.9D-01, -1.1D+00, 5.0D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.076796 2 H s 53 -1.076353 4 H s - 131 -0.880825 7 Li s 101 -0.874104 6 Li pz - 73 0.865605 5 Li s 99 0.853103 6 Li px - 70 -0.487794 5 Li px 130 0.485969 7 Li pz - 74 -0.363498 5 Li px 134 0.364778 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.361019D-02 - MO Center= 4.2D-01, -5.6D-01, 4.0D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.393653 6 Li s 73 -2.034317 5 Li s - 131 -1.990746 7 Li s 150 1.259859 8 H s - 10 1.114110 1 Li s 43 -1.063803 3 H s - 69 -0.952250 5 Li s 127 -0.948356 7 Li s - 104 0.714134 6 Li py 72 -0.650603 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.939386D-02 - MO Center= 9.9D-01, 1.3D+00, 9.7D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.604589 1 Li s 102 -5.328934 6 Li s - 73 -3.180073 5 Li s 131 -3.125270 7 Li s - 10 0.853086 1 Li s 16 0.828313 1 Li py - 103 0.790853 6 Li px 98 0.774675 6 Li s - 105 0.778520 6 Li pz 15 0.734444 1 Li px - - Vector 20 Occ=0.000000D+00 E=-6.590293D-02 - MO Center= -7.0D-02, 7.7D-01, -1.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.215153 6 Li s 73 -5.479951 5 Li s - 131 -5.417800 7 Li s 14 2.645949 1 Li s - 43 -1.726515 3 H s 98 1.337675 6 Li s - 150 1.320443 8 H s 105 -1.146866 6 Li pz - 103 -1.135478 6 Li px 76 -1.125212 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.270293D-02 - MO Center= -7.8D-01, -3.2D+00, -8.0D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.575727 1 Li s 102 -2.371479 6 Li s - 10 -1.327309 1 Li s 15 1.138053 1 Li px - 17 1.099386 1 Li pz 33 -1.031116 2 H s - 53 -1.035028 4 H s 98 0.576926 6 Li s - 11 0.541461 1 Li px 13 0.527203 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.098686D-02 - MO Center= 2.9D-01, 2.8D-01, 3.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.967080 7 Li s 73 2.756553 5 Li s - 103 -1.268098 6 Li px 105 1.263179 6 Li pz - 132 -1.253168 7 Li px 76 1.211271 5 Li pz - 101 0.939165 6 Li pz 99 -0.927382 6 Li px - 17 -0.921479 1 Li pz 15 0.884640 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.336143D-02 - MO Center= -1.3D+00, -6.5D-02, -1.4D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.024412 1 Li s 102 3.508549 6 Li s - 73 -3.444055 5 Li s 131 -3.399590 7 Li s - 98 1.551581 6 Li s 74 1.177884 5 Li px - 134 1.182229 7 Li pz 16 1.069089 1 Li py - 15 -0.961913 1 Li px 17 -0.948317 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.218512D-02 - MO Center= 2.9D+00, -1.0D+00, 2.9D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.741417 1 Li s 102 -13.234368 6 Li s - 10 3.435809 1 Li s 103 3.006541 6 Li px - 105 2.949436 6 Li pz 98 -2.740083 6 Li s - 15 1.971060 1 Li px 17 1.955486 1 Li pz - 150 -1.441598 8 H s 43 1.364510 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.087879D-02 - MO Center= -1.8D+00, 7.3D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.035189 5 Li pz 132 -1.021996 7 Li px - 72 0.749890 5 Li pz 128 -0.743522 7 Li px - 73 0.693974 5 Li s 131 -0.661133 7 Li s - 69 0.635730 5 Li s 17 -0.624143 1 Li pz - 127 -0.621571 7 Li s 53 -0.575198 4 H s - - Vector 26 Occ=0.000000D+00 E=-4.741765D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.943818 1 Li s 102 -8.981334 6 Li s - 10 3.005712 1 Li s 17 2.103266 1 Li pz - 15 2.085722 1 Li px 131 -1.982437 7 Li s - 73 -1.912846 5 Li s 16 1.457564 1 Li py - 11 1.024946 1 Li px 13 1.017809 1 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.630968D-02 - MO Center= -1.2D+00, -2.6D+00, -1.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.066233 5 Li s 131 -6.061136 7 Li s - 15 -3.634456 1 Li px 17 3.642524 1 Li pz - 105 -0.795023 6 Li pz 103 0.735758 6 Li px - 134 0.705188 7 Li pz 74 -0.701109 5 Li px - 76 0.666436 5 Li pz 132 -0.659698 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.247282D-02 - MO Center= 6.2D-01, -1.5D+00, 6.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.099077 1 Li pz 15 2.062751 1 Li px - 103 -1.341747 6 Li px 105 1.317674 6 Li pz - 133 -1.160491 7 Li py 75 1.133651 5 Li py - 132 -1.018263 7 Li px 76 0.981701 5 Li pz - 127 0.514110 7 Li s 69 -0.510813 5 Li s - - Vector 29 Occ=0.000000D+00 E=-4.022328D-02 - MO Center= 2.0D-01, -1.2D+00, 1.7D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.700481 1 Li s 131 -6.208326 7 Li s - 73 -5.972202 5 Li s 16 3.653706 1 Li py - 102 -3.047375 6 Li s 104 1.655074 6 Li py - 75 -1.272531 5 Li py 133 -1.217768 7 Li py - 17 1.204041 1 Li pz 10 -1.111485 1 Li s - - Vector 30 Occ=0.000000D+00 E=-3.914070D-02 - MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.143555 1 Li s 73 -10.130831 5 Li s - 131 -10.145604 7 Li s 102 5.652501 6 Li s - 16 4.284229 1 Li py 76 -2.397059 5 Li pz - 132 -2.379629 7 Li px 17 1.357020 1 Li pz - 15 1.330876 1 Li px 105 -1.012809 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.260769D-02 - MO Center= -8.5D-02, -2.1D+00, -8.3D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.506407 5 Li s 131 -39.798337 7 Li s - 15 -15.178479 1 Li px 17 15.224246 1 Li pz - 75 -5.409647 5 Li py 133 5.323641 7 Li py - 74 -5.194743 5 Li px 134 5.199048 7 Li pz - 76 4.797063 5 Li pz 132 -4.577152 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.177255D-02 - MO Center= 2.9D-01, -1.3D+00, 3.4D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.133927 1 Li s 131 -18.543110 7 Li s - 73 -17.049800 5 Li s 132 -4.895933 7 Li px - 76 -4.723951 5 Li pz 17 3.933301 1 Li pz - 15 3.430510 1 Li px 104 3.107385 6 Li py - 10 1.854032 1 Li s 134 1.860312 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.790499D-02 - MO Center= -9.7D-01, -8.4D-01, -9.8D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 49.371371 1 Li s 73 -23.106542 5 Li s - 131 -23.065907 7 Li s 16 5.807182 1 Li py - 74 5.235839 5 Li px 134 5.233628 7 Li pz - 76 -2.726835 5 Li pz 132 -2.666232 7 Li px - 75 2.353627 5 Li py 133 2.332466 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.728414D-02 - MO Center= 1.5D-03, -5.2D-01, 8.0D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.914362 7 Li s 73 4.632283 5 Li s - 15 -4.160224 1 Li px 17 4.178565 1 Li pz - 105 -3.992655 6 Li pz 103 3.866248 6 Li px - 134 3.619682 7 Li pz 74 -3.555508 5 Li px - 127 -1.070214 7 Li s 69 1.063284 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.407007D-02 - MO Center= 1.6D+00, -1.2D+00, 1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -49.278810 6 Li s 14 45.525067 1 Li s - 103 9.133348 6 Li px 105 8.959308 6 Li pz - 15 7.725703 1 Li px 17 7.730416 1 Li pz - 73 1.995139 5 Li s 98 1.998004 6 Li s - 131 1.812927 7 Li s 150 1.768833 8 H s - - Vector 36 Occ=0.000000D+00 E=-2.249774D-02 - MO Center= -1.6D+00, 3.6D-01, -1.6D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.338373 5 Li s 131 -18.850689 7 Li s - 76 5.345841 5 Li pz 132 -5.217638 7 Li px - 15 -3.117505 1 Li px 17 3.129537 1 Li pz - 33 -2.590034 2 H s 53 2.558412 4 H s - 105 2.448900 6 Li pz 134 2.375191 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.072508D-02 - MO Center= -4.0D-01, -6.9D-01, -4.8D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.190953 1 Li s 131 -9.247719 7 Li s - 73 -9.083558 5 Li s 10 8.980719 1 Li s - 69 -4.669641 5 Li s 127 -4.620242 7 Li s - 102 -3.517516 6 Li s 12 2.867260 1 Li py - 98 -2.698870 6 Li s 16 2.340822 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.881770D-02 - MO Center= -6.8D-01, -7.6D-01, -7.1D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.687631 1 Li s 102 -19.158037 6 Li s - 98 -6.505442 6 Li s 131 -5.515735 7 Li s - 73 -5.071386 5 Li s 17 4.169645 1 Li pz - 15 4.113836 1 Li px 33 3.959737 2 H s - 53 3.953430 4 H s 16 3.157710 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.652533D-02 - MO Center= -5.0D-01, 7.5D-01, -4.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 24.009647 5 Li s 131 -23.523673 7 Li s - 17 10.973624 1 Li pz 15 -10.874868 1 Li px - 69 -5.715671 5 Li s 127 5.743536 7 Li s - 11 4.131107 1 Li px 134 4.047157 7 Li pz - 13 -4.020922 1 Li pz 74 -4.010670 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.527157D-02 - MO Center= -1.5D+00, 2.4D-03, -1.6D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.310552 6 Li s 131 -9.921877 7 Li s - 73 -8.812567 5 Li s 10 -7.924470 1 Li s - 98 4.664537 6 Li s 103 -3.459899 6 Li px - 105 -3.421445 6 Li pz 13 -2.958860 1 Li pz - 132 -2.863787 7 Li px 76 -2.771951 5 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.331536D-02 - MO Center= 4.2D-01, 9.3D-01, 4.3D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.766312 1 Li s 73 -17.504453 5 Li s - 131 -17.280911 7 Li s 102 -8.512995 6 Li s - 16 6.740466 1 Li py 98 -4.225539 6 Li s - 74 4.202596 5 Li px 134 4.199146 7 Li pz - 10 3.608118 1 Li s 76 -2.366599 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.022241D-03 - MO Center= 1.0D-01, -1.5D+00, 7.1D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.397479 6 Li s 73 -9.897892 5 Li s - 131 -9.653819 7 Li s 14 9.564257 1 Li s - 10 6.137580 1 Li s 69 -5.149496 5 Li s - 127 -5.131814 7 Li s 98 -4.790114 6 Li s - 16 3.046809 1 Li py 33 2.393702 2 H s - - Vector 43 Occ=0.000000D+00 E= 2.888457D-03 - MO Center= -1.8D-01, 8.1D-01, -2.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.745047 1 Li s 73 -4.076977 5 Li s - 131 -3.316787 7 Li s 69 3.075901 5 Li s - 127 3.007541 7 Li s 102 -2.807832 6 Li s - 10 -2.736099 1 Li s 98 2.368742 6 Li s - 53 -1.316628 4 H s 33 -1.238376 2 H s - - Vector 44 Occ=0.000000D+00 E= 4.160257D-03 - MO Center= -4.0D-01, -2.4D+00, -3.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.754516 7 Li s 73 20.387421 5 Li s - 17 9.802632 1 Li pz 15 -9.629217 1 Li px - 133 2.578325 7 Li py 134 2.587357 7 Li pz - 75 -2.561625 5 Li py 74 -2.489408 5 Li px - 53 2.340055 4 H s 33 -2.303980 2 H s - - Vector 45 Occ=0.000000D+00 E= 7.901057D-03 - MO Center= -4.2D-01, -5.5D-01, -7.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.826350 1 Li s 131 -13.827127 7 Li s - 73 -9.159611 5 Li s 102 -7.223841 6 Li s - 17 3.800079 1 Li pz 132 -3.047964 7 Li px - 76 -2.541797 5 Li pz 15 2.345862 1 Li px - 98 -2.074213 6 Li s 134 2.028347 7 Li pz - - Vector 46 Occ=0.000000D+00 E= 8.057237D-03 - MO Center= -1.1D+00, -1.4D+00, -6.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.841958 5 Li s 131 -12.611498 7 Li s - 15 -5.359216 1 Li px 14 -5.199368 1 Li s - 17 4.449499 1 Li pz 33 -3.572270 2 H s - 53 3.360253 4 H s 75 -2.759218 5 Li py - 133 2.244619 7 Li py 76 2.131651 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.581632D-02 - MO Center= -5.9D-01, -4.7D-01, -5.6D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.794728 5 Li s 131 -17.794955 7 Li s - 17 4.684737 1 Li pz 15 -4.566613 1 Li px - 33 -4.277518 2 H s 53 4.298767 4 H s - 76 3.044971 5 Li pz 132 -3.023042 7 Li px - 134 2.695626 7 Li pz 74 -2.647785 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.739373D-02 - MO Center= 5.0D-01, -1.6D+00, 5.1D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.924114 6 Li s 131 -14.362258 7 Li s - 73 -13.851194 5 Li s 98 -8.236808 6 Li s - 14 6.979120 1 Li s 103 -3.430498 6 Li px - 132 -3.422301 7 Li px 76 -3.359808 5 Li pz - 105 -3.344951 6 Li pz 16 2.883250 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.320548D-02 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.206072 1 Li s 102 -21.721323 6 Li s - 15 4.560140 1 Li px 17 4.569018 1 Li pz - 103 3.786843 6 Li px 105 3.707306 6 Li pz - 98 3.487513 6 Li s 10 -3.466426 1 Li s - 16 2.164445 1 Li py 127 -1.491146 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.752700D-02 - MO Center= -9.2D-01, -4.7D-01, -8.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.574442 5 Li s 131 -16.653318 7 Li s - 17 6.788783 1 Li pz 15 -6.714057 1 Li px - 33 3.675457 2 H s 53 -3.667347 4 H s - 134 3.381968 7 Li pz 74 -3.326925 5 Li px - 75 -1.883448 5 Li py 133 1.886525 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.830709D-02 - MO Center= 2.1D-01, -1.1D+00, 2.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 27.581327 5 Li s 131 -27.570741 7 Li s - 17 8.220734 1 Li pz 15 -8.105722 1 Li px - 76 4.556831 5 Li pz 132 -4.520838 7 Li px - 69 -4.472874 5 Li s 127 4.423516 7 Li s - 75 -3.340091 5 Li py 133 3.327645 7 Li py - - Vector 52 Occ=0.000000D+00 E= 3.122211D-02 - MO Center= 5.1D-01, -1.6D+00, 5.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.173824 1 Li s 102 -10.313153 6 Li s - 131 -6.696551 7 Li s 98 -6.511983 6 Li s - 73 -6.077384 5 Li s 33 4.176694 2 H s - 53 4.030137 4 H s 17 1.998325 1 Li pz - 99 2.001840 6 Li px 101 1.967067 6 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.304667D-02 - MO Center= -7.0D-01, -4.7D-01, -7.3D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.635271 1 Li s 102 -14.786932 6 Li s - 73 -13.831389 5 Li s 131 -13.183626 7 Li s - 16 4.310911 1 Li py 127 -4.218393 7 Li s - 69 -4.187314 5 Li s 53 3.334425 4 H s - 33 3.192309 2 H s 15 3.078708 1 Li px - - Vector 54 Occ=0.000000D+00 E= 4.801735D-02 - MO Center= -7.4D-01, -1.8D+00, -7.4D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.464053 1 Li s 73 -15.254458 5 Li s - 131 -15.252282 7 Li s 10 -13.253360 1 Li s - 102 -8.770461 6 Li s 69 4.674149 5 Li s - 127 4.652911 7 Li s 16 4.100660 1 Li py - 98 4.064342 6 Li s 33 -3.852538 2 H s - - Vector 55 Occ=0.000000D+00 E= 6.056998D-02 - MO Center= -8.2D-01, -1.0D+00, -8.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.571050 1 Li s 131 -6.695120 7 Li s - 73 -6.316964 5 Li s 98 -5.544584 6 Li s - 102 4.956193 6 Li s 10 -3.586525 1 Li s - 16 2.721779 1 Li py 53 2.573922 4 H s - 12 -2.526612 1 Li py 33 2.408571 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.599651D-02 - MO Center= 5.2D-02, -4.7D-01, 2.6D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.993827 5 Li s 131 -9.680545 7 Li s - 33 -4.747275 2 H s 69 -4.754923 5 Li s - 127 4.628757 7 Li s 53 4.589156 4 H s - 17 2.717462 1 Li pz 15 -2.652185 1 Li px - 76 2.055871 5 Li pz 132 -1.986643 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.634563D-02 - MO Center= -5.0D-01, -7.3D-01, -5.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 7.425063 4 H s 33 7.388046 2 H s - 10 -6.059579 1 Li s 11 -1.989481 1 Li px - 102 -1.943698 6 Li s 13 -1.838416 1 Li pz - 98 -1.672628 6 Li s 150 1.633480 8 H s - 43 -1.535180 3 H s 12 -1.301699 1 Li py - - Vector 58 Occ=0.000000D+00 E= 7.699253D-02 - MO Center= 3.6D-01, 2.8D+00, 3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.243325 6 Li s 14 -15.569389 1 Li s - 43 5.172153 3 H s 150 -5.195806 8 H s - 103 -3.266973 6 Li px 105 -3.223275 6 Li pz - 10 -2.937082 1 Li s 98 2.588709 6 Li s - 42 -2.526976 3 H s 149 2.528063 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.141494D-02 - MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.418166 5 Li s 131 5.391988 7 Li s - 69 5.278034 5 Li s 127 -5.292719 7 Li s - 13 4.066233 1 Li pz 11 -3.907803 1 Li px - 17 -2.960261 1 Li pz 15 2.937585 1 Li px - 130 1.884565 7 Li pz 70 -1.820874 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.931584D-02 - MO Center= 3.4D-02, -8.4D-01, -2.5D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.320801 1 Li s 98 -6.123005 6 Li s - 131 -5.215560 7 Li s 10 5.176727 1 Li s - 73 -5.154845 5 Li s 69 -3.484390 5 Li s - 53 3.393743 4 H s 33 3.362148 2 H s - 127 -3.369791 7 Li s 99 1.741380 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.178367D-01 - MO Center= -6.7D-01, -5.3D-01, -6.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.030626 4 H s 33 2.011454 2 H s - 32 -0.897598 2 H s 52 0.899715 4 H s - 13 -0.858030 1 Li pz 11 0.830845 1 Li px - 83 0.614689 5 Li dxx 146 -0.607035 7 Li dzz - 142 0.423602 7 Li dxy 87 -0.419280 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.216756D-01 - MO Center= -1.7D-01, -9.6D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.435822 1 Li s 33 -1.896280 2 H s - 98 -1.819646 6 Li s 53 -1.629696 4 H s - 14 1.367677 1 Li s 73 -1.027124 5 Li s - 94 1.007669 6 Li s 131 -0.943857 7 Li s - 13 0.908959 1 Li pz 101 0.911888 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.234202D-01 - MO Center= -2.0D-01, -8.5D-01, -1.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.891261 4 H s 33 3.781285 2 H s - 11 1.728704 1 Li px 13 -1.687723 1 Li pz - 131 -1.110184 7 Li s 73 1.020507 5 Li s - 15 -0.920394 1 Li px 17 0.921780 1 Li pz - 32 -0.817352 2 H s 52 0.780551 4 H s - - Vector 64 Occ=0.000000D+00 E= 1.372375D-01 - MO Center= -5.5D-01, -8.5D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.454610 1 Li s 98 -2.932838 6 Li s - 69 -2.472381 5 Li s 127 -2.459857 7 Li s - 33 2.122648 2 H s 53 2.098410 4 H s - 14 1.733067 1 Li s 12 1.028360 1 Li py - 6 -0.982164 1 Li s 99 0.955924 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.525789D-01 - MO Center= -6.9D-01, -5.8D-01, -6.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.521565 5 Li s 131 -3.498483 7 Li s - 33 -2.571470 2 H s 53 2.570513 4 H s - 17 1.551110 1 Li pz 15 -1.525639 1 Li px - 85 -0.937486 5 Li dxz 143 0.926643 7 Li dxz - 69 -0.878122 5 Li s 127 0.861327 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.596044D-01 - MO Center= -5.0D-01, -6.9D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.443536 1 Li s 98 -3.909029 6 Li s - 53 2.830767 4 H s 33 2.799155 2 H s - 69 -2.082469 5 Li s 127 -2.061365 7 Li s - 14 1.785139 1 Li s 12 1.509997 1 Li py - 131 -1.325494 7 Li s 73 -1.302553 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.686394D-01 - MO Center= 1.0D-01, -9.6D-01, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 -0.957021 7 Li dxy 87 0.944227 5 Li dyz - 116 0.906068 6 Li dyz 113 -0.895566 6 Li dxy - 33 -0.878312 2 H s 53 0.863937 4 H s - 52 0.831347 4 H s 32 -0.822257 2 H s - 84 0.638856 5 Li dxy 145 -0.625605 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.919926D-01 - MO Center= -1.0D-01, -6.7D-01, -1.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.688888 6 Li s 10 2.464825 1 Li s - 98 -2.029874 6 Li s 14 -1.651521 1 Li s - 73 -1.538363 5 Li s 131 -1.500169 7 Li s - 87 -1.056743 5 Li dyz 142 -1.046201 7 Li dxy - 103 -0.798237 6 Li px 105 -0.790420 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.059476D-01 - MO Center= 8.5D-02, -1.2D+00, 7.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.257868 1 Li s 33 3.198070 2 H s - 53 3.152002 4 H s 10 2.952694 1 Li s - 69 -2.910724 5 Li s 127 -2.891870 7 Li s - 73 -1.973825 5 Li s 131 -1.921547 7 Li s - 98 -1.698677 6 Li s 114 1.590481 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.164305D-01 - MO Center= -4.8D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.073713 4 H s 33 2.893819 2 H s - 131 2.895156 7 Li s 73 -2.814373 5 Li s - 17 -1.698008 1 Li pz 15 1.653421 1 Li px - 7 1.312260 1 Li px 9 -1.312260 1 Li pz - 145 1.076409 7 Li dyz 84 -1.070680 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.211714D-01 - MO Center= 1.3D-01, -1.1D+00, 1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.206536 6 Li s 14 -3.345401 1 Li s - 10 2.223023 1 Li s 127 -2.073027 7 Li s - 53 -2.038910 4 H s 69 -2.028306 5 Li s - 33 -2.008542 2 H s 131 1.947485 7 Li s - 73 1.921006 5 Li s 99 -1.485084 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.424494D-01 - MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.211863 1 Li s 98 -5.169721 6 Li s - 53 4.470614 4 H s 33 4.388053 2 H s - 102 -2.050119 6 Li s 6 -1.741638 1 Li s - 131 -1.484357 7 Li s 99 1.359323 6 Li px - 73 -1.329679 5 Li s 101 1.317468 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.445104D-01 - MO Center= 4.1D-02, -1.1D+00, 5.8D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.737088 2 H s 73 -2.612350 5 Li s - 53 -2.519438 4 H s 69 2.508054 5 Li s - 127 -2.514300 7 Li s 131 2.499764 7 Li s - 32 1.825249 2 H s 52 -1.769058 4 H s - 72 0.930069 5 Li pz 128 -0.924731 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.609175D-01 - MO Center= -9.0D-01, -1.3D+00, -8.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.410344 1 Li dxx 29 -1.415637 1 Li dzz - 52 -1.183320 4 H s 32 1.132193 2 H s - 127 0.841682 7 Li s 69 -0.820755 5 Li s - 146 -0.591011 7 Li dzz 83 0.585761 5 Li dxx - 33 -0.556777 2 H s 128 0.520078 7 Li px - - Vector 75 Occ=0.000000D+00 E= 2.756193D-01 - MO Center= 1.8D-01, -9.0D-01, 1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.738339 1 Li s 131 -4.418471 7 Li s - 52 4.200984 4 H s 53 4.197019 4 H s - 73 -4.143082 5 Li s 32 4.120536 2 H s - 33 4.090303 2 H s 94 -4.076583 6 Li s - 95 2.806133 6 Li px 97 2.770004 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.831722D-01 - MO Center= -6.2D-01, -1.0D+00, -6.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.172026 1 Li s 102 -5.681581 6 Li s - 73 -2.811837 5 Li s 131 -2.738946 7 Li s - 53 -2.398084 4 H s 33 -2.368000 2 H s - 98 1.883455 6 Li s 27 1.157045 1 Li dyy - 10 1.048477 1 Li s 103 1.020876 6 Li px - - Vector 77 Occ=0.000000D+00 E= 2.993262D-01 - MO Center= -3.4D-01, -9.2D-01, -3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.061031 5 Li s 131 -10.032862 7 Li s - 32 -4.621562 2 H s 52 4.626325 4 H s - 33 -4.496546 2 H s 53 4.510524 4 H s - 65 -3.267672 5 Li s 123 3.259031 7 Li s - 68 -3.082757 5 Li pz 124 3.051356 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.031278D-01 - MO Center= 3.8D-02, -8.9D-01, -8.3D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.265199 1 Li s 102 -8.327759 6 Li s - 10 -7.231438 1 Li s 6 -3.659365 1 Li s - 94 3.574886 6 Li s 7 -3.388413 1 Li px - 9 -3.251957 1 Li pz 98 3.254274 6 Li s - 97 -2.938175 6 Li pz 95 -2.852688 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.260536D-01 - MO Center= -3.3D-01, -4.6D-01, -2.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.936332 6 Li s 14 -4.198024 1 Li s - 26 2.866467 1 Li dxz 123 2.838398 7 Li s - 94 -2.775106 6 Li s 65 2.729117 5 Li s - 131 -2.709537 7 Li s 73 -2.304184 5 Li s - 95 2.136973 6 Li px 97 2.126890 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.446645D-01 - MO Center= -3.9D-01, -4.6D-01, -4.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.579681 5 Li s 131 -9.412046 7 Li s - 9 -3.094789 1 Li pz 32 3.073245 2 H s - 52 -3.038334 4 H s 7 3.010294 1 Li px - 17 2.908248 1 Li pz 15 -2.871467 1 Li px - 53 -2.760741 4 H s 33 2.739878 2 H s - - Vector 81 Occ=0.000000D+00 E= 3.511304D-01 - MO Center= 1.5D-01, 2.5D+00, 1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.764773 1 Li s 131 -4.219843 7 Li s - 73 -4.018888 5 Li s 102 -3.067855 6 Li s - 6 -2.463525 1 Li s 42 -1.643662 3 H s - 149 -1.487017 8 H s 10 -1.443185 1 Li s - 98 1.415182 6 Li s 127 1.346116 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.552604D-01 - MO Center= -2.0D-01, -4.5D-01, -1.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.318840 1 Li s 10 -3.757729 1 Li s - 131 -2.647303 7 Li s 73 -2.631732 5 Li s - 6 -2.568801 1 Li s 27 1.134193 1 Li dyy - 26 1.123476 1 Li dxz 69 0.935626 5 Li s - 127 0.935581 7 Li s 8 -0.704402 1 Li py - - Vector 83 Occ=0.000000D+00 E= 3.622809D-01 - MO Center= -6.8D-01, -2.1D-01, -7.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.538970 7 Li s 73 1.475570 5 Li s - 9 1.132488 1 Li pz 7 -1.119875 1 Li px - 25 -1.070052 1 Li dxy 28 1.073292 1 Li dyz - 53 -1.009282 4 H s 66 -0.994325 5 Li px - 33 0.982783 2 H s 126 0.986293 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.660295D-01 - MO Center= -7.9D-01, -9.4D-01, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.633866 7 Li s 69 1.616101 5 Li s - 13 1.114610 1 Li pz 11 -1.090700 1 Li px - 28 1.091470 1 Li dyz 25 -1.074930 1 Li dxy - 85 -0.892783 5 Li dxz 143 0.887292 7 Li dxz - 130 0.750290 7 Li pz 70 -0.728701 5 Li px - - Vector 85 Occ=0.000000D+00 E= 3.694054D-01 - MO Center= -5.4D-01, -4.5D-01, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.976640 1 Li s 102 -4.434881 6 Li s - 73 -2.641692 5 Li s 131 -2.615726 7 Li s - 15 1.058872 1 Li px 17 1.042469 1 Li pz - 16 0.962412 1 Li py 33 -0.958846 2 H s - 53 -0.945870 4 H s 32 0.848337 2 H s - - Vector 86 Occ=0.000000D+00 E= 3.759098D-01 - MO Center= -4.1D-01, -1.0D+00, -4.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.690848 4 H s 33 2.643288 2 H s - 10 2.220141 1 Li s 98 -2.152812 6 Li s - 6 1.760948 1 Li s 67 1.222910 5 Li py - 125 1.196565 7 Li py 32 1.162078 2 H s - 52 1.138437 4 H s 69 -1.068922 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.798631D-01 - MO Center= 3.7D-01, -9.1D-01, 3.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.224509 2 H s 53 -1.156096 4 H s - 73 -0.948017 5 Li s 131 0.844828 7 Li s - 99 0.592834 6 Li px 101 -0.581615 6 Li pz - 65 0.575863 5 Li s 93 -0.559943 6 Li pz - 91 0.554070 6 Li px 51 -0.523821 4 H s - - Vector 88 Occ=0.000000D+00 E= 3.878957D-01 - MO Center= -3.3D-01, -1.4D+00, -3.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.315949 1 Li s 73 -4.552971 5 Li s - 131 -4.483673 7 Li s 94 -2.830564 6 Li s - 98 -2.241712 6 Li s 112 1.981154 6 Li dxx - 117 1.962893 6 Li dzz 115 1.885472 6 Li dyy - 9 -1.547650 1 Li pz 7 -1.519229 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.982816D-01 - MO Center= -7.6D-01, -9.2D-01, -5.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.059947 1 Li px 9 -3.001035 1 Li pz - 73 -2.889690 5 Li s 131 2.828652 7 Li s - 53 2.308705 4 H s 146 2.149602 7 Li dzz - 126 -2.091752 7 Li pz 83 -1.992934 5 Li dxx - 11 -1.965017 1 Li px 33 -1.969925 2 H s - - Vector 90 Occ=0.000000D+00 E= 3.987577D-01 - MO Center= 6.7D-01, -8.9D-01, 4.5D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.768305 1 Li s 102 -3.117855 6 Li s - 96 1.524981 6 Li py 33 1.481167 2 H s - 94 -1.127405 6 Li s 131 -1.097751 7 Li s - 92 -1.046277 6 Li py 53 0.988278 4 H s - 66 -0.986944 5 Li px 100 -0.962001 6 Li py - - Vector 91 Occ=0.000000D+00 E= 4.185961D-01 - MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.061011 1 Li s 26 -3.463381 1 Li dxz - 73 -3.290512 5 Li s 131 -3.258472 7 Li s - 6 -2.347884 1 Li s 102 -2.245605 6 Li s - 10 -2.136532 1 Li s 95 -1.681770 6 Li px - 114 1.652137 6 Li dxz 7 -1.623430 1 Li px - - Vector 92 Occ=0.000000D+00 E= 4.252412D-01 - MO Center= -5.0D-01, -1.7D+00, -5.0D-01, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.756261 1 Li s 26 2.993846 1 Li dxz - 7 2.792871 1 Li px 9 2.794185 1 Li pz - 95 2.367798 6 Li px 97 2.343710 6 Li pz - 114 -2.257079 6 Li dxz 131 -1.773168 7 Li s - 73 -1.745622 5 Li s 112 -1.651164 6 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.414320D-01 - MO Center= -1.4D-02, -1.1D+00, -2.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.620831 2 H s 52 -4.021563 4 H s - 9 -3.681883 1 Li pz 7 3.619092 1 Li px - 95 2.427713 6 Li px 97 -2.186505 6 Li pz - 13 1.785560 1 Li pz 127 -1.756703 7 Li s - 69 1.740593 5 Li s 11 -1.722800 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.460883D-01 - MO Center= -3.0D-01, -1.1D+00, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.141829 4 H s 32 4.500995 2 H s - 14 -4.450725 1 Li s 102 2.719850 6 Li s - 124 -2.420570 7 Li px 68 -2.351446 5 Li pz - 97 2.105028 6 Li pz 117 -2.104917 6 Li dzz - 141 -1.993601 7 Li dxx 112 -1.940103 6 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.662876D-01 - MO Center= -3.1D-01, -7.5D-02, -3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.660982 1 Li dxx 29 3.667726 1 Li dzz - 6 -2.353383 1 Li s 10 -2.312905 1 Li s - 7 2.282252 1 Li px 9 2.265693 1 Li pz - 27 2.194348 1 Li dyy 98 2.107601 6 Li s - 8 1.930204 1 Li py 95 1.795650 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.689589D-01 - MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.997451 5 Li s 131 -1.980097 7 Li s - 127 1.572368 7 Li s 52 -1.555710 4 H s - 69 -1.548700 5 Li s 32 1.494289 2 H s - 7 1.090010 1 Li px 9 -1.069178 1 Li pz - 33 -0.693279 2 H s 53 0.691001 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.842967D-01 - MO Center= -3.6D-02, -1.2D+00, -2.1D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.958231 2 H s 52 -3.874055 4 H s - 124 -1.965477 7 Li px 68 1.951574 5 Li pz - 33 -1.852723 2 H s 53 1.811536 4 H s - 141 -1.730446 7 Li dxx 88 1.715609 5 Li dzz - 123 1.226509 7 Li s 65 -1.214552 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.075569D-01 - MO Center= 2.6D-01, 1.6D+00, 2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.915248 6 Li s 102 -3.385512 6 Li s - 33 -3.144284 2 H s 53 -3.138425 4 H s - 52 2.004229 4 H s 29 -1.959903 1 Li dzz - 32 1.968394 2 H s 24 -1.945539 1 Li dxx - 8 -1.759941 1 Li py 73 1.681306 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.907 0.792 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.894 0.767 0.858 0.932 0.974 0.952 0.711 0.853 0.639 0.592 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.622 0.738 0.872 0.759 0.611 0.789 0.808 0.944 0.758 0.730 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.908 0.892 0.909 0.894 0.858 0.922 0.879 0.800 0.858 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 46 43 47 49 51 48 - overlap 0.949 0.831 0.738 0.694 0.762 0.842 0.858 0.687 0.705 0.750 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 50 52 54 55 56 57 58 59 60 - overlap 0.725 0.674 0.825 0.944 0.907 0.963 0.781 0.830 0.974 0.945 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.966 0.939 0.967 0.961 0.975 0.988 0.983 0.944 0.945 0.987 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.973 0.961 0.987 0.974 0.959 0.968 0.972 0.974 0.912 0.981 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 85 87 83 88 86 90 89 - overlap 0.973 0.883 0.971 0.798 0.803 0.763 0.913 0.696 0.938 0.899 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.793 0.741 0.982 0.835 0.998 0.932 0.997 0.984 0.985 0.989 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.706 0.708 0.999 0.999 0.997 0.938 0.941 0.975 0.999 0.975 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 123 - overlap 0.990 0.960 0.809 0.939 0.692 0.646 0.616 0.672 0.811 0.847 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 116 121 124 126 126 127 128 129 130 - overlap 0.549 0.690 0.850 0.645 0.732 0.647 0.996 0.993 0.996 0.992 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.989 0.993 0.963 0.992 0.949 0.981 1.000 0.977 0.977 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.947 1.000 0.948 0.999 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.976 0.977 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46842317 y = -1.29196436 z = -0.46743798 - - moments of inertia (a.u.) - ------------------ - 481.044478515698 -7.462126917286 143.708456637699 - -7.462126917286 609.380291203550 -6.881045478043 - 143.708456637699 -6.881045478043 476.568178249953 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.316791 4.145316 1.144975 -4.973500 - 1 0 1 0 -1.351173 6.296160 5.264030 -12.911362 - 1 0 0 1 0.290350 4.085365 1.162669 -4.957684 - - 2 2 0 0 2.003002 -78.786707 -58.243168 139.032877 - 2 1 1 0 -0.678084 -11.236454 -8.185464 18.743834 - 2 1 0 1 -13.218747 22.661289 26.049714 -61.929751 - 2 0 2 0 -11.373623 -87.591709 -80.340500 156.558585 - 2 0 1 1 -0.745164 -11.206884 -8.261910 18.723630 - 2 0 0 2 2.510860 -79.477684 -59.210171 141.198715 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.875092 -3.071190 -1.861201 -0.000092 0.000613 -0.000121 - 2 h -1.861264 -2.533824 2.368551 -0.000267 0.000078 0.000398 - 3 h 0.470389 6.782770 0.498768 -0.001586 -0.000270 -0.001589 - 4 h 2.352612 -2.510787 -1.931376 0.000447 0.000233 -0.000690 - 5 li 2.478375 -0.681198 -5.333476 -0.000932 -0.000022 0.000602 - 6 li 2.179446 -2.666887 2.133539 0.000757 -0.000413 0.000897 - 7 li -5.292860 -0.707441 2.554933 0.000291 0.000149 -0.000885 - 8 h 1.595160 6.730625 1.624987 0.001382 -0.000368 0.001387 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.57 | - ---------------------------------------- - | WALL | 0.01 | 4.58 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -29.70690829 -1.4D-04 0.00159 0.00077 0.05636 0.10168 2215.5 - - - Limiting step in negative mode 1 eval=-2.1D-03 grad=-6.9D-04 step= 9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2163.2 - Time prior to 1st pass: 2163.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7070026960 -4.60D+01 2.24D-04 1.22D-05 2167.1 - 9.90D-05 1.19D-05 - d= 0,ls=0.0,diis 2 -29.7070141689 -1.15D-05 8.54D-05 1.69D-06 2170.9 - 2.17D-05 1.35D-06 - d= 0,ls=0.0,diis 3 -29.7070156262 -1.46D-06 4.67D-05 3.56D-07 2174.7 - 8.70D-06 3.53D-07 - d= 0,ls=0.0,diis 4 -29.7070161867 -5.60D-07 1.43D-05 5.80D-08 2178.5 - 2.62D-06 3.39D-08 - d= 0,ls=0.0,diis 5 -29.7070161963 -9.65D-09 1.08D-05 4.03D-08 2182.3 - 1.30D-06 1.62D-08 - d= 0,ls=0.0,diis 6 -29.7070162821 -8.58D-08 5.12D-06 8.00D-09 2186.2 - 7.90D-07 3.64D-09 - - - Total DFT energy = -29.707016282124 - One electron energy = -71.450958430464 - Coulomb energy = 31.243755430510 - Exchange-Corr. energy = -5.833424009261 - Nuclear repulsion energy = 16.333610727091 - - Numeric. integr. density = 14.999999801453 - - Total iterative time = 23.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782140D+00 - MO Center= -2.8D+00, -3.9D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587341 7 Li s 119 0.435999 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781867D+00 - MO Center= 1.3D+00, -3.7D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587324 5 Li s 61 0.436020 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773605D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587363 6 Li s 90 0.435435 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749533D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588069 1 Li s 2 0.431510 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.542971D-01 - MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246880 3 H s 148 0.246428 8 H s - 42 0.192367 3 H s 149 0.192108 8 H s - 40 0.182182 3 H s 147 0.182467 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.900427D-01 - MO Center= 5.0D-02, -1.3D+00, 3.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.257394 2 H s 52 0.258435 4 H s - 94 0.236279 6 Li s 6 0.197856 1 Li s - 31 0.166943 2 H s 51 0.167468 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.608034D-01 - MO Center= 4.4D-02, -1.3D+00, 3.8D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.311045 2 H s 52 -0.310525 4 H s - 31 0.187826 2 H s 51 -0.187398 4 H s - 65 -0.162191 5 Li s 123 0.162726 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.674067D-01 - MO Center= -1.5D+00, -5.9D-01, -1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.332947 1 Li s 102 -0.315452 6 Li s - 14 0.301260 1 Li s 123 0.228268 7 Li s - 65 0.224706 5 Li s 6 0.213788 1 Li s - 98 -0.196106 6 Li s 94 -0.150565 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.443582D-01 - MO Center= -1.4D+00, -1.7D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.510850 5 Li s 131 -0.510600 7 Li s - 123 -0.320824 7 Li s 65 0.319171 5 Li s - 69 0.312349 5 Li s 127 -0.311839 7 Li s - 124 0.155329 7 Li px 68 -0.152804 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.300352D-01 - MO Center= 6.7D-01, -4.0D-01, 6.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.705220 6 Li s 69 0.311844 5 Li s - 127 0.306948 7 Li s 94 0.260151 6 Li s - 6 -0.232273 1 Li s 98 0.203728 6 Li s - 131 -0.179235 7 Li s 73 -0.175509 5 Li s - 10 -0.167023 1 Li s 99 0.163797 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.213613D-01 - MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.147107 1 Li s 73 -1.052255 5 Li s - 131 -1.050693 7 Li s 98 0.433279 6 Li s - 16 0.250017 1 Li py 10 0.224032 1 Li s - 33 -0.196701 2 H s 53 -0.193833 4 H s - 102 0.194438 6 Li s 76 -0.191015 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.149370D-01 - MO Center= 3.7D-01, -7.6D-01, 3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.452290 6 Li s 14 -0.585449 1 Li s - 73 -0.444240 5 Li s 131 -0.442179 7 Li s - 99 0.273664 6 Li px 101 0.270287 6 Li pz - 94 0.244974 6 Li s 10 0.226028 1 Li s - 103 -0.194362 6 Li px 105 -0.190845 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.117578D-01 - MO Center= 2.2D-01, -2.8D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.047656 5 Li s 131 -2.045855 7 Li s - 17 0.664974 1 Li pz 15 -0.656344 1 Li px - 53 -0.443021 4 H s 33 0.438550 2 H s - 70 0.342590 5 Li px 130 -0.341309 7 Li pz - 76 0.309629 5 Li pz 132 -0.306401 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.425075D-02 - MO Center= -6.5D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.440076 5 Li py 129 -0.440289 7 Li py - 73 0.317310 5 Li s 131 -0.306097 7 Li s - 15 -0.228410 1 Li px 17 0.224056 1 Li pz - 53 0.197868 4 H s 33 -0.193711 2 H s - 133 -0.186398 7 Li py 75 0.184351 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.186840D-02 - MO Center= 6.3D-01, -5.8D-01, 6.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.486057 6 Li s 14 2.343750 1 Li s - 43 0.613908 3 H s 150 -0.614271 8 H s - 100 -0.595174 6 Li py 104 -0.513322 6 Li py - 15 0.426015 1 Li px 17 0.424368 1 Li pz - 103 0.393792 6 Li px 105 0.385359 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.215880D-02 - MO Center= -9.8D-02, -9.9D-02, -9.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.735462 1 Li s 98 -0.526439 6 Li s - 53 -0.416932 4 H s 33 -0.412767 2 H s - 102 -0.408554 6 Li s 131 0.383535 7 Li s - 73 0.373696 5 Li s 12 -0.323444 1 Li py - 10 0.306362 1 Li s 16 -0.300818 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.882066D-02 - MO Center= -4.5D-01, -2.7D-01, -4.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.821646 2 H s 127 -0.799115 7 Li s - 53 0.794663 4 H s 69 -0.797604 5 Li s - 16 -0.560092 1 Li py 128 -0.533057 7 Li px - 73 0.529391 5 Li s 102 -0.530550 6 Li s - 72 -0.518270 5 Li pz 12 -0.515173 1 Li py - - Vector 18 Occ=0.000000D+00 E=-7.548184D-02 - MO Center= 7.8D-01, -9.7D-01, 7.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.438702 4 H s 33 1.417680 2 H s - 101 -0.767170 6 Li pz 99 0.752974 6 Li px - 105 -0.622656 6 Li pz 103 0.603676 6 Li px - 72 0.539923 5 Li pz 128 -0.517163 7 Li px - 69 0.463647 5 Li s 127 -0.431732 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.156391D-02 - MO Center= -9.0D-01, -1.6D+00, -9.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.410596 1 Li s 102 -6.196583 6 Li s - 73 -1.892058 5 Li s 131 -1.888348 7 Li s - 103 0.902796 6 Li px 105 0.892970 6 Li pz - 98 0.837947 6 Li s 15 0.742706 1 Li px - 16 0.742667 1 Li py 17 0.725098 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.024195D-02 - MO Center= -1.2D+00, 1.5D-01, -1.2D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.561049 1 Li s 131 -4.744578 7 Li s - 73 -4.719442 5 Li s 102 3.031316 6 Li s - 76 -0.904440 5 Li pz 132 -0.897757 7 Li px - 43 -0.883393 3 H s 104 0.883409 6 Li py - 98 0.823824 6 Li s 150 0.790319 8 H s - - Vector 21 Occ=0.000000D+00 E=-6.651739D-02 - MO Center= 5.7D-01, -1.7D+00, 5.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.783129 6 Li s 14 -0.956466 1 Li s - 98 -0.911499 6 Li s 150 0.722459 8 H s - 11 0.609902 1 Li px 13 0.610689 1 Li pz - 104 0.605252 6 Li py 43 -0.594607 3 H s - 76 -0.523725 5 Li pz 132 -0.522165 7 Li px - - Vector 22 Occ=0.000000D+00 E=-6.549401D-02 - MO Center= -2.4D+00, 1.1D+00, -2.4D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.363960 5 Li s 131 -2.323804 7 Li s - 69 -1.392426 5 Li s 127 1.393966 7 Li s - 74 -0.746554 5 Li px 134 0.742003 7 Li pz - 53 0.322355 4 H s 33 -0.313862 2 H s - 133 -0.267531 7 Li py 75 0.265761 5 Li py - - Vector 23 Occ=0.000000D+00 E=-6.323510D-02 - MO Center= 1.5D-01, 5.9D-01, 1.9D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.332931 6 Li pz 103 1.302338 6 Li px - 17 1.177229 1 Li pz 15 -1.167611 1 Li px - 132 1.046295 7 Li px 76 -1.039737 5 Li pz - 73 -0.929634 5 Li s 131 0.910762 7 Li s - 74 -0.852593 5 Li px 134 0.853467 7 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.011662D-02 - MO Center= -9.6D-01, 7.3D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.850949 1 Li s 73 -6.706451 5 Li s - 131 -6.706713 7 Li s 10 3.732913 1 Li s - 76 -1.845970 5 Li pz 132 -1.822890 7 Li px - 134 1.572534 7 Li pz 102 1.561146 6 Li s - 74 1.552022 5 Li px 69 -1.363675 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.769689D-02 - MO Center= -2.8D-02, -1.6D+00, -4.4D-02, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.016381 1 Li s 131 -8.400933 7 Li s - 73 -8.358939 5 Li s 102 5.587847 6 Li s - 16 1.870991 1 Li py 134 1.723430 7 Li pz - 74 1.689408 5 Li px 15 -1.593006 1 Li px - 17 -1.516448 1 Li pz 76 -1.141670 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.520011D-02 - MO Center= 8.2D-02, -4.9D-01, 9.5D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.206495 6 Li s 14 -12.363345 1 Li s - 131 -4.852373 7 Li s 73 -4.767214 5 Li s - 103 -4.061804 6 Li px 105 -4.014716 6 Li pz - 15 -3.418883 1 Li px 17 -3.298342 1 Li pz - 10 -3.055653 1 Li s 98 2.543516 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.341472D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.514753 5 Li s 131 5.332627 7 Li s - 17 -5.227224 1 Li pz 15 5.091528 1 Li px - 103 -1.699638 6 Li px 105 1.663670 6 Li pz - 74 0.952464 5 Li px 134 -0.909929 7 Li pz - 72 0.748265 5 Li pz 128 -0.749412 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.985021D-02 - MO Center= -1.2D-01, -1.4D+00, -9.6D-02, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.200414 1 Li pz 15 3.138236 1 Li px - 73 -2.570129 5 Li s 131 2.513342 7 Li s - 133 -1.503082 7 Li py 75 1.473147 5 Li py - 76 0.993332 5 Li pz 132 -0.984866 7 Li px - 103 -0.775600 6 Li px 105 0.771801 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.744813D-02 - MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.585958 6 Li s 73 -5.480101 5 Li s - 131 -5.339305 7 Li s 14 2.257976 1 Li s - 132 -1.917458 7 Li px 76 -1.897661 5 Li pz - 103 -1.338954 6 Li px 98 1.315628 6 Li s - 105 -1.312469 6 Li pz 16 1.078607 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.457335D-02 - MO Center= -7.6D-01, -2.3D+00, -7.7D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.583248 1 Li s 102 -10.348765 6 Li s - 131 -9.295225 7 Li s 73 -9.133854 5 Li s - 16 5.472283 1 Li py 17 3.654036 1 Li pz - 15 3.595406 1 Li px 76 -1.787839 5 Li pz - 132 -1.771474 7 Li px 10 1.737508 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.729793D-02 - MO Center= -5.6D-01, -1.4D+00, -4.6D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.186341 5 Li s 131 -40.011051 7 Li s - 17 16.026419 1 Li pz 15 -15.816971 1 Li px - 134 6.326016 7 Li pz 74 -6.218778 5 Li px - 75 -5.133282 5 Li py 133 5.079295 7 Li py - 76 4.166694 5 Li pz 132 -4.008469 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.669367D-02 - MO Center= 3.6D-01, -1.7D+00, 3.1D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.553777 6 Li s 131 -8.389826 7 Li s - 73 -6.550012 5 Li s 14 3.194126 1 Li s - 132 -3.175438 7 Li px 76 -2.962873 5 Li pz - 104 2.813461 6 Li py 10 1.931318 1 Li s - 98 -1.673669 6 Li s 103 -1.564888 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.291668D-02 - MO Center= -1.1D+00, -1.3D+00, -5.9D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.272611 1 Li s 73 -28.740275 5 Li s - 131 -28.643968 7 Li s 16 7.421771 1 Li py - 102 -6.531857 6 Li s 134 6.271229 7 Li pz - 74 5.722173 5 Li px 76 -4.080084 5 Li pz - 132 -3.847571 7 Li px 75 2.561565 5 Li py - - Vector 34 Occ=0.000000D+00 E=-3.281407D-02 - MO Center= 2.0D+00, -1.7D+00, 1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.026985 1 Li s 131 -5.721044 7 Li s - 105 4.112830 6 Li pz 103 -4.023661 6 Li px - 74 2.748268 5 Li px 132 -1.663397 7 Li px - 134 -1.586881 7 Li pz 53 -1.256745 4 H s - 99 1.193072 6 Li px 15 1.176860 1 Li px - - Vector 35 Occ=0.000000D+00 E=-2.803449D-02 - MO Center= -7.7D-01, -1.1D+00, -5.5D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 54.701895 1 Li s 102 -41.784261 6 Li s - 73 -11.608292 5 Li s 15 9.831090 1 Li px - 103 7.865814 6 Li px 105 6.830745 6 Li pz - 17 6.723139 1 Li pz 16 2.134044 1 Li py - 76 -1.867060 5 Li pz 69 -1.768206 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.779775D-02 - MO Center= -1.3D+00, 5.0D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.251064 7 Li s 73 31.728573 5 Li s - 17 10.293996 1 Li pz 14 8.443066 1 Li s - 15 -7.491487 1 Li px 102 -6.857169 6 Li s - 132 -6.624127 7 Li px 76 6.494035 5 Li pz - 105 4.186747 6 Li pz 134 3.933428 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.442980D-02 - MO Center= 5.2D-01, 3.5D-04, 4.5D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 10.473995 1 Li s 102 4.893436 6 Li s - 131 -4.736475 7 Li s 73 -4.505359 5 Li s - 98 -4.369787 6 Li s 69 -4.156658 5 Li s - 127 -4.105369 7 Li s 14 4.060938 1 Li s - 12 2.227753 1 Li py 130 1.946208 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.230016D-02 - MO Center= 8.2D-03, -8.1D-01, -2.2D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.877713 6 Li s 73 -16.558759 5 Li s - 131 -16.007126 7 Li s 14 8.497457 1 Li s - 103 -5.074850 6 Li px 105 -4.986600 6 Li pz - 10 -4.687582 1 Li s 76 -3.783173 5 Li pz - 132 -3.685812 7 Li px 16 3.052296 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.959287D-02 - MO Center= 4.7D-01, -1.3D-01, 4.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.501648 6 Li s 14 -12.821809 1 Li s - 98 6.957475 6 Li s 73 -3.889838 5 Li s - 131 -3.272762 7 Li s 99 -2.985364 6 Li px - 101 -2.916623 6 Li pz 43 2.824535 3 H s - 33 -2.598090 2 H s 53 -2.576338 4 H s - - Vector 40 Occ=0.000000D+00 E=-1.775371D-02 - MO Center= -3.8D-01, 1.3D+00, -3.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.895852 7 Li s 73 18.747338 5 Li s - 17 8.360100 1 Li pz 15 -8.236956 1 Li px - 69 -6.087902 5 Li s 127 6.091491 7 Li s - 13 -4.224426 1 Li pz 11 4.127735 1 Li px - 134 3.364918 7 Li pz 74 -3.300234 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.583347D-02 - MO Center= 8.1D-01, 1.2D+00, 8.0D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.357084 1 Li s 102 -16.701248 6 Li s - 73 -12.275778 5 Li s 131 -12.060316 7 Li s - 16 5.327098 1 Li py 74 3.306170 5 Li px - 134 3.288018 7 Li pz 98 -3.139107 6 Li s - 103 2.824116 6 Li px 105 2.795001 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.330239D-03 - MO Center= -4.0D-01, -1.9D+00, -4.1D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.971867 7 Li s 73 19.822382 5 Li s - 17 10.078477 1 Li pz 15 -9.818388 1 Li px - 133 3.094952 7 Li py 75 -3.057147 5 Li py - 134 2.538446 7 Li pz 74 -2.485679 5 Li px - 33 -2.007587 2 H s 53 1.993147 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.780279D-03 - MO Center= -2.3D-01, -5.1D-01, -2.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.527558 1 Li s 102 -7.030822 6 Li s - 69 3.940033 5 Li s 127 3.922845 7 Li s - 10 -3.579727 1 Li s 128 1.883193 7 Li px - 72 1.833025 5 Li pz 15 1.776088 1 Li px - 53 -1.687202 4 H s 33 -1.656400 2 H s - - Vector 44 Occ=0.000000D+00 E= 7.668623D-03 - MO Center= 3.1D-01, -2.0D+00, 3.0D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.204419 1 Li s 73 -17.124082 5 Li s - 131 -16.830908 7 Li s 102 12.651248 6 Li s - 98 -7.860577 6 Li s 10 5.482660 1 Li s - 16 3.684800 1 Li py 76 -3.579391 5 Li pz - 132 -3.526909 7 Li px 33 3.367451 2 H s - - Vector 45 Occ=0.000000D+00 E= 1.263286D-02 - MO Center= 2.9D-01, 8.3D-01, 5.5D-03, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.787554 1 Li s 102 -11.022484 6 Li s - 73 -8.421572 5 Li s 131 -8.105160 7 Li s - 10 -6.288771 1 Li s 98 3.623286 6 Li s - 15 3.003671 1 Li px 69 2.620237 5 Li s - 105 2.516980 6 Li pz 17 2.498818 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.287650D-02 - MO Center= -1.2D+00, -1.8D+00, -8.5D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.906593 1 Li s 73 -1.760770 5 Li s - 13 -1.660175 1 Li pz 17 1.518593 1 Li pz - 103 1.449288 6 Li px 127 1.286804 7 Li s - 11 1.271972 1 Li px 102 -1.251133 6 Li s - 128 1.079195 7 Li px 131 -0.988887 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.818271D-02 - MO Center= -2.2D-01, -1.6D+00, -2.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.852234 7 Li s 73 12.714759 5 Li s - 33 -6.654266 2 H s 53 6.682524 4 H s - 17 2.931795 1 Li pz 15 -2.858286 1 Li px - 69 -2.786317 5 Li s 127 2.780488 7 Li s - 132 -2.397805 7 Li px 76 2.370023 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.051481D-02 - MO Center= -1.2D+00, -6.8D-01, -1.2D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.341440 1 Li s 131 -8.817425 7 Li s - 73 -8.754747 5 Li s 102 -4.103147 6 Li s - 10 -4.026514 1 Li s 16 3.612829 1 Li py - 15 3.409127 1 Li px 17 3.405307 1 Li pz - 76 -2.260682 5 Li pz 132 -2.254964 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.674450D-02 - MO Center= -1.5D-01, -8.4D-01, -8.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.339944 7 Li s 73 3.303422 5 Li s - 103 -2.124792 6 Li px 105 2.055721 6 Li pz - 99 1.926086 6 Li px 101 -1.925299 6 Li pz - 127 1.590218 7 Li s 69 -1.479595 5 Li s - 128 1.253456 7 Li px 72 -1.218571 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.731880D-02 - MO Center= 5.1D-03, -1.0D+00, -1.0D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.036641 6 Li s 14 -19.562058 1 Li s - 98 -9.736238 6 Li s 103 -3.833008 6 Li px - 105 -3.813084 6 Li pz 69 3.562027 5 Li s - 127 3.494035 7 Li s 15 -3.247547 1 Li px - 17 -3.179441 1 Li pz 10 3.004431 1 Li s - - Vector 51 Occ=0.000000D+00 E= 3.311403D-02 - MO Center= -3.5D-01, -7.6D-01, -3.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.871391 6 Li s 131 -4.301609 7 Li s - 73 -3.754298 5 Li s 98 3.120113 6 Li s - 10 -2.812767 1 Li s 14 2.021855 1 Li s - 100 2.002208 6 Li py 53 1.962151 4 H s - 33 1.924753 2 H s 43 1.846374 3 H s - - Vector 52 Occ=0.000000D+00 E= 3.845090D-02 - MO Center= -6.6D-01, -4.1D-01, -6.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.495127 5 Li s 131 -30.224782 7 Li s - 17 10.244977 1 Li pz 15 -10.104278 1 Li px - 69 -4.540607 5 Li s 127 4.549012 7 Li s - 76 4.149406 5 Li pz 134 4.108363 7 Li pz - 74 -4.086269 5 Li px 132 -4.073099 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.108716D-02 - MO Center= -4.6D-01, -2.0D+00, -4.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.669799 1 Li s 131 -13.813993 7 Li s - 73 -13.533056 5 Li s 102 -13.572618 6 Li s - 33 4.638288 2 H s 53 4.633926 4 H s - 98 -3.535419 6 Li s 10 -3.516078 1 Li s - 16 3.434806 1 Li py 17 2.909844 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.115751D-02 - MO Center= -4.0D-01, -1.7D+00, -4.1D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.368654 1 Li s 73 -11.984679 5 Li s - 131 -11.910460 7 Li s 10 -9.930588 1 Li s - 53 -5.161454 4 H s 33 -5.120331 2 H s - 69 4.569072 5 Li s 127 4.530778 7 Li s - 98 3.955998 6 Li s 102 -3.685498 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.279869D-02 - MO Center= -9.2D-01, -6.2D-01, -9.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 7.303361 1 Li s 102 -6.010156 6 Li s - 131 4.682253 7 Li s 98 4.058405 6 Li s - 73 3.961567 5 Li s 127 -3.864386 7 Li s - 69 -3.621602 5 Li s 12 3.321862 1 Li py - 14 -2.843932 1 Li s 53 -2.437052 4 H s - - Vector 56 Occ=0.000000D+00 E= 5.750017D-02 - MO Center= 7.4D-02, -5.0D-01, 6.3D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.672492 5 Li s 131 -11.459097 7 Li s - 33 -4.621305 2 H s 69 -4.445416 5 Li s - 53 4.386100 4 H s 127 4.268061 7 Li s - 17 3.034247 1 Li pz 15 -2.947446 1 Li px - 76 2.486985 5 Li pz 132 -2.435354 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.499786D-02 - MO Center= -6.4D-01, -1.3D+00, -6.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.334807 1 Li s 102 -7.176433 6 Li s - 33 -6.934221 2 H s 53 -6.957856 4 H s - 10 5.284054 1 Li s 11 2.684748 1 Li px - 13 2.554029 1 Li pz 127 2.113017 7 Li s - 69 2.052890 5 Li s 103 1.365918 6 Li px - - Vector 58 Occ=0.000000D+00 E= 7.916471D-02 - MO Center= 4.3D-01, 3.3D+00, 4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.351205 6 Li s 14 -8.544227 1 Li s - 150 -5.254342 8 H s 43 5.139584 3 H s - 73 -4.482579 5 Li s 131 -4.203665 7 Li s - 103 -2.743492 6 Li px 42 -2.709778 3 H s - 105 -2.722726 6 Li pz 149 2.674631 8 H s - - Vector 59 Occ=0.000000D+00 E= 7.992797D-02 - MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.484188 5 Li s 131 -6.400608 7 Li s - 69 -5.453094 5 Li s 127 5.437111 7 Li s - 13 -3.988256 1 Li pz 11 3.847951 1 Li px - 17 3.278611 1 Li pz 15 -3.260009 1 Li px - 130 -1.939389 7 Li pz 70 1.905883 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.247962D-02 - MO Center= 2.1D-01, -7.8D-01, 1.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.903261 1 Li s 98 -6.764450 6 Li s - 10 5.375885 1 Li s 131 -4.977065 7 Li s - 73 -4.903642 5 Li s 69 -2.987116 5 Li s - 53 2.926503 4 H s 33 2.884825 2 H s - 127 -2.881732 7 Li s 99 2.104626 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.131576D-01 - MO Center= -6.3D-01, -5.9D-01, -6.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.653737 7 Li s 73 1.632080 5 Li s - 53 -1.064561 4 H s 33 1.013665 2 H s - 52 0.955490 4 H s 32 -0.945805 2 H s - 13 -0.731984 1 Li pz 11 0.712548 1 Li px - 15 -0.608586 1 Li px 17 0.598393 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.194232D-01 - MO Center= -2.3D-01, -9.9D-01, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.710233 1 Li s 102 -3.066158 6 Li s - 33 2.365011 2 H s 53 2.340934 4 H s - 69 -1.286675 5 Li s 127 -1.286620 7 Li s - 94 -0.943714 6 Li s 15 0.837626 1 Li px - 17 0.827771 1 Li pz 68 -0.699850 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.273185D-01 - MO Center= -2.1D-02, -1.0D+00, -2.4D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.784911 2 H s 53 -4.798195 4 H s - 13 -1.386619 1 Li pz 11 1.366745 1 Li px - 32 -0.812230 2 H s 52 0.793720 4 H s - 73 -0.608221 5 Li s 131 0.577519 7 Li s - 65 0.572786 5 Li s 116 0.569361 6 Li dyz - - Vector 64 Occ=0.000000D+00 E= 1.448357D-01 - MO Center= -5.6D-01, -9.1D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.587735 1 Li s 98 -1.875183 6 Li s - 33 1.631101 2 H s 53 1.600183 4 H s - 69 -1.500463 5 Li s 127 -1.489096 7 Li s - 14 -0.964452 1 Li s 6 -0.877675 1 Li s - 99 0.730298 6 Li px 101 0.716070 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.597272D-01 - MO Center= -6.9D-01, -5.9D-01, -6.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.678880 5 Li s 131 -3.649121 7 Li s - 33 -2.762030 2 H s 53 2.748285 4 H s - 17 1.661373 1 Li pz 15 -1.636585 1 Li px - 85 -0.874502 5 Li dxz 143 0.873307 7 Li dxz - 69 -0.761622 5 Li s 65 -0.746612 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.692827D-01 - MO Center= -4.7D-01, -7.1D-01, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.236070 1 Li s 98 -3.773035 6 Li s - 53 2.675524 4 H s 33 2.654739 2 H s - 69 -1.992230 5 Li s 127 -1.995402 7 Li s - 12 1.340775 1 Li py 102 1.312608 6 Li s - 84 1.095141 5 Li dxy 145 1.072564 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.735432D-01 - MO Center= 1.3D-01, -9.2D-01, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.065085 7 Li s 73 1.023634 5 Li s - 116 -0.918367 6 Li dyz 113 0.901536 6 Li dxy - 142 0.849150 7 Li dxy 87 -0.828512 5 Li dyz - 145 0.669389 7 Li dyz 84 -0.648228 5 Li dxy - 11 0.590090 1 Li px 13 -0.579163 1 Li pz - - Vector 68 Occ=0.000000D+00 E= 2.003885D-01 - MO Center= 1.4D-02, -8.7D-01, 1.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.637526 6 Li s 10 3.734927 1 Li s - 98 -2.982311 6 Li s 33 2.083817 2 H s - 53 2.085839 4 H s 73 -1.594226 5 Li s - 131 -1.561845 7 Li s 69 -1.336903 5 Li s - 127 -1.303138 7 Li s 14 -1.284279 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.101089D-01 - MO Center= 1.3D-02, -1.2D+00, 1.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.094973 1 Li s 33 3.729780 2 H s - 53 3.714833 4 H s 69 -2.806041 5 Li s - 127 -2.808127 7 Li s 73 -2.243910 5 Li s - 131 -2.229442 7 Li s 102 -2.042839 6 Li s - 10 1.582705 1 Li s 98 -1.583749 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.208187D-01 - MO Center= 2.7D-01, -1.1D+00, 2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.417112 6 Li s 14 -4.824737 1 Li s - 131 2.753812 7 Li s 53 -2.512979 4 H s - 73 2.374398 5 Li s 33 -2.093145 2 H s - 10 1.846450 1 Li s 69 -1.746420 5 Li s - 127 -1.607481 7 Li s 101 -1.512421 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.219779D-01 - MO Center= -4.5D-01, -1.2D+00, -4.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.364832 2 H s 73 -2.305928 5 Li s - 53 -2.117331 4 H s 131 1.944674 7 Li s - 15 1.514701 1 Li px 17 -1.444828 1 Li pz - 127 1.313876 7 Li s 69 -1.049545 5 Li s - 84 -1.000822 5 Li dxy 145 0.993376 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.454379D-01 - MO Center= -1.5D-01, -1.2D+00, -1.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.106176 2 H s 53 -2.939961 4 H s - 73 -2.245343 5 Li s 131 2.148450 7 Li s - 32 2.069969 2 H s 52 -2.027856 4 H s - 69 1.893180 5 Li s 127 -1.869867 7 Li s - 9 -1.099515 1 Li pz 7 1.066477 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.471459D-01 - MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.694777 6 Li s 53 -4.200792 4 H s - 33 -4.119563 2 H s 14 -3.675585 1 Li s - 6 1.860667 1 Li s 102 1.542335 6 Li s - 99 -1.256362 6 Li px 101 -1.224844 6 Li pz - 7 1.032666 1 Li px 113 -1.034647 6 Li dxy - - Vector 74 Occ=0.000000D+00 E= 2.606591D-01 - MO Center= -7.5D-01, -1.1D+00, -7.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.248452 1 Li dxx 29 -1.247568 1 Li dzz - 52 -1.103800 4 H s 32 1.075345 2 H s - 127 0.986977 7 Li s 69 -0.973611 5 Li s - 33 -0.734147 2 H s 53 0.699008 4 H s - 128 0.644586 7 Li px 72 -0.636876 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.780229D-01 - MO Center= -5.2D-01, -7.6D-01, -5.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.701760 1 Li s 102 -4.582701 6 Li s - 73 -2.520652 5 Li s 131 -2.513770 7 Li s - 10 2.455352 1 Li s 33 -1.970615 2 H s - 53 -1.972639 4 H s 25 1.130181 1 Li dxy - 28 1.125402 1 Li dyz 12 1.083819 1 Li py - - Vector 76 Occ=0.000000D+00 E= 2.866279D-01 - MO Center= 2.3D-01, -9.7D-01, 1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.049172 1 Li s 53 4.409330 4 H s - 131 -4.402245 7 Li s 33 4.357295 2 H s - 73 -4.284851 5 Li s 52 4.042568 4 H s - 32 4.018185 2 H s 94 -4.002641 6 Li s - 10 -3.384010 1 Li s 95 2.655995 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.098108D-01 - MO Center= 8.7D-02, -1.1D+00, 8.3D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.327772 1 Li s 102 -8.861782 6 Li s - 10 -6.541793 1 Li s 94 4.024270 6 Li s - 98 3.797673 6 Li s 6 -3.649773 1 Li s - 7 -3.231990 1 Li px 9 -3.193126 1 Li pz - 95 -3.132857 6 Li px 97 -2.978316 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.142566D-01 - MO Center= -1.0D-01, -1.0D+00, -1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.446303 5 Li s 131 -7.304318 7 Li s - 33 -5.257364 2 H s 53 5.248775 4 H s - 32 -5.097781 2 H s 52 5.099317 4 H s - 65 -3.115570 5 Li s 68 -3.018713 5 Li pz - 123 2.988221 7 Li s 124 2.938873 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.424152D-01 - MO Center= 6.7D-02, -5.6D-01, 6.8D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.405566 6 Li s 131 -3.053691 7 Li s - 26 2.986687 1 Li dxz 73 -2.994318 5 Li s - 123 2.917206 7 Li s 65 2.888082 5 Li s - 10 -2.713793 1 Li s 94 -2.564619 6 Li s - 127 2.276708 7 Li s 69 2.246840 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.538578D-01 - MO Center= 4.6D-02, 1.9D+00, 6.7D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.360794 1 Li s 73 -4.088261 5 Li s - 131 -4.001318 7 Li s 102 -2.792114 6 Li s - 6 -2.746943 1 Li s 10 -1.735965 1 Li s - 98 1.636639 6 Li s 127 1.555682 7 Li s - 33 -1.531634 2 H s 42 -1.532693 3 H s - - Vector 81 Occ=0.000000D+00 E= 3.600457D-01 - MO Center= -4.7D-01, -3.9D-01, -5.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.498234 5 Li s 131 -9.496918 7 Li s - 9 -3.265298 1 Li pz 7 3.169960 1 Li px - 17 2.961184 1 Li pz 15 -2.907667 1 Li px - 65 -2.576706 5 Li s 123 2.558508 7 Li s - 66 2.290353 5 Li px 126 -2.280172 7 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.657214D-01 - MO Center= -3.4D-01, 1.1D-01, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -2.681480 1 Li s 10 2.524979 1 Li s - 6 2.138547 1 Li s 102 1.709816 6 Li s - 98 -1.668014 6 Li s 123 1.668356 7 Li s - 65 1.539090 5 Li s 27 -1.210678 1 Li dyy - 33 0.951495 2 H s 144 -0.938023 7 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.693035D-01 - MO Center= -7.3D-01, -9.5D-01, -7.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.818853 7 Li s 73 2.756961 5 Li s - 13 1.138605 1 Li pz 69 1.132516 5 Li s - 11 -1.121228 1 Li px 127 -1.100354 7 Li s - 130 0.866311 7 Li pz 70 -0.859367 5 Li px - 33 0.769166 2 H s 53 -0.744635 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.818084D-01 - MO Center= -3.2D-01, -8.1D-01, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.191748 1 Li s 102 -4.010960 6 Li s - 73 -3.015468 5 Li s 131 -2.878798 7 Li s - 32 1.761104 2 H s 52 1.658198 4 H s - 98 -1.136485 6 Li s 16 1.050890 1 Li py - 124 -1.056000 7 Li px 68 -1.035547 5 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.836757D-01 - MO Center= 2.4D-01, -9.4D-01, 3.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.939870 7 Li s 33 -0.829696 2 H s - 53 0.814315 4 H s 14 -0.647003 1 Li s - 52 -0.632821 4 H s 66 0.635517 5 Li px - 51 0.567280 4 H s 7 0.538164 1 Li px - 126 -0.535200 7 Li pz 73 -0.525705 5 Li s - - Vector 86 Occ=0.000000D+00 E= 3.919822D-01 - MO Center= -2.8D-01, -1.6D-01, -2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.745073 5 Li s 131 -2.433015 7 Li s - 9 1.591956 1 Li pz 7 -1.448633 1 Li px - 123 1.368138 7 Li s 65 -1.353549 5 Li s - 146 -1.335555 7 Li dzz 83 1.291172 5 Li dxx - 66 -1.190938 5 Li px 126 1.183732 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.940518D-01 - MO Center= -3.5D-01, -1.3D+00, -3.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.452990 1 Li s 131 -3.454551 7 Li s - 73 -3.227165 5 Li s 94 -2.607582 6 Li s - 53 -2.153332 4 H s 33 -2.134246 2 H s - 112 1.995743 6 Li dxx 117 2.003452 6 Li dzz - 115 1.828446 6 Li dyy 7 -1.531925 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.020705D-01 - MO Center= -3.5D-01, -5.6D-01, -3.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.749989 4 H s 33 2.728519 2 H s - 98 -2.112484 6 Li s 67 1.097883 5 Li py - 125 1.079401 7 Li py 6 1.049065 1 Li s - 26 1.038981 1 Li dxz 95 0.955896 6 Li px - 97 0.940625 6 Li pz 7 0.896031 1 Li px - - Vector 89 Occ=0.000000D+00 E= 4.079515D-01 - MO Center= 3.4D-01, -9.6D-01, 3.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.572539 1 Li s 102 -4.069320 6 Li s - 96 1.390761 6 Li py 10 -1.225623 1 Li s - 73 -1.165841 5 Li s 131 -1.156833 7 Li s - 92 -1.005168 6 Li py 65 -0.952816 5 Li s - 123 -0.956410 7 Li s 100 -0.937812 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.194601D-01 - MO Center= -8.3D-01, -9.3D-01, -8.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.942898 1 Li pz 7 2.921003 1 Li px - 33 -2.289566 2 H s 53 2.262774 4 H s - 131 2.168847 7 Li s 73 -2.129724 5 Li s - 146 1.979959 7 Li dzz 83 -1.964041 5 Li dxx - 13 1.822468 1 Li pz 11 -1.805777 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.267848D-01 - MO Center= -7.3D-02, -1.4D+00, -7.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.091473 1 Li s 26 -4.371396 1 Li dxz - 7 -3.269025 1 Li px 9 -3.231635 1 Li pz - 95 -3.100038 6 Li px 97 -3.031207 6 Li pz - 114 2.740443 6 Li dxz 112 2.549956 6 Li dxx - 117 2.496019 6 Li dzz 73 -2.417301 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.462984D-01 - MO Center= -7.0D-01, -1.7D+00, -6.7D-01, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.476560 1 Li s 131 -3.292197 7 Li s - 73 -3.215426 5 Li s 32 -2.919396 2 H s - 102 -2.711458 6 Li s 52 -2.571041 4 H s - 8 -1.861493 1 Li py 6 -1.822191 1 Li s - 9 1.297983 1 Li pz 26 1.245102 1 Li dxz - - Vector 93 Occ=0.000000D+00 E= 4.511152D-01 - MO Center= 2.0D-02, -9.2D-01, -1.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -4.263547 4 H s 32 4.206761 2 H s - 7 3.451618 1 Li px 9 -3.438640 1 Li pz - 95 2.407376 6 Li px 97 -2.386539 6 Li pz - 127 -1.759402 7 Li s 69 1.727525 5 Li s - 11 -1.558396 1 Li px 13 1.560698 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.609553D-01 - MO Center= -4.8D-01, -1.2D+00, -5.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.687145 4 H s 32 4.455082 2 H s - 68 -1.837683 5 Li pz 124 -1.827551 7 Li px - 98 -1.699371 6 Li s 6 1.631020 1 Li s - 102 1.609844 6 Li s 67 1.591427 5 Li py - 141 -1.590964 7 Li dxx 88 -1.578529 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.709585D-01 - MO Center= 3.8D-01, 3.0D+00, 3.9D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.259250 5 Li s 131 -2.268806 7 Li s - 52 -1.663910 4 H s 32 1.576573 2 H s - 127 1.466831 7 Li s 69 -1.443940 5 Li s - 7 1.406674 1 Li px 9 -1.410320 1 Li pz - 97 -0.721209 6 Li pz 95 0.693459 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.753653D-01 - MO Center= -3.6D-01, -1.0D-01, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.653014 1 Li dxx 29 3.670787 1 Li dzz - 6 -2.483692 1 Li s 27 2.176413 1 Li dyy - 10 -2.146469 1 Li s 95 1.878242 6 Li px - 97 1.873101 6 Li pz 7 1.831285 1 Li px - 9 1.816555 1 Li pz 98 1.798969 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.945119D-01 - MO Center= -4.8D-02, -1.3D+00, -3.5D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.461345 2 H s 52 -4.374430 4 H s - 68 2.064462 5 Li pz 124 -2.066010 7 Li px - 88 1.784759 5 Li dzz 141 -1.793154 7 Li dxx - 33 -1.698023 2 H s 53 1.645331 4 H s - 87 -1.267860 5 Li dyz 142 1.266158 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.117461D-01 - MO Center= 1.2D-01, 1.5D+00, 1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.719838 6 Li s 33 -3.041322 2 H s - 53 -3.049257 4 H s 29 -2.358445 1 Li dzz - 24 -2.344212 1 Li dxx 102 -2.244216 6 Li s - 8 -1.772647 1 Li py 73 1.540513 5 Li s - 52 1.493055 4 H s 131 1.486274 7 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781871D+00 - MO Center= -2.8D+00, -3.9D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586863 7 Li s 119 0.437438 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781604D+00 - MO Center= 1.3D+00, -3.7D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586858 5 Li s 61 0.437445 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773353D+00 - MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587253 6 Li s 90 0.435502 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749304D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587221 1 Li s 2 0.433662 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.543533D-01 - MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246547 3 H s 148 0.245913 8 H s - 42 0.192426 3 H s 149 0.188408 8 H s - 40 0.182159 3 H s 147 0.181974 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.869929D-01 - MO Center= 9.3D-02, -1.3D+00, 7.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.289619 2 H s 52 0.290737 4 H s - 94 0.193974 6 Li s 6 0.181449 1 Li s - 31 0.167848 2 H s 51 0.168557 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.588039D-01 - MO Center= 8.2D-02, -1.3D+00, 7.7D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.321576 2 H s 52 -0.320224 4 H s - 31 0.189209 2 H s 51 -0.188657 4 H s - 65 -0.160477 5 Li s 123 0.160362 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.595035D-01 - MO Center= -1.1D+00, -5.2D-03, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.429381 5 Li s 123 0.426069 7 Li s - 69 0.405938 5 Li s 127 0.400491 7 Li s - 14 0.278543 1 Li s 102 -0.272047 6 Li s - 98 -0.203848 6 Li s 68 -0.177639 5 Li pz - 124 -0.175869 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.555110D-01 - MO Center= -1.0D+00, 9.1D-02, -9.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.491962 5 Li s 131 -0.492488 7 Li s - 123 -0.431679 7 Li s 65 0.427277 5 Li s - 69 0.391668 5 Li s 127 -0.393442 7 Li s - 33 0.201388 2 H s 53 -0.200938 4 H s - 124 0.199705 7 Li px 68 -0.198485 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.455505D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.682657 6 Li s 102 0.349401 6 Li s - 94 0.317924 6 Li s 6 -0.168144 1 Li s - 53 -0.168072 4 H s 33 -0.167037 2 H s - 95 0.155136 6 Li px 97 0.151794 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.286321D-01 - MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.228075 1 Li s 10 0.663098 1 Li s - 102 -0.434871 6 Li s 73 -0.356179 5 Li s - 131 -0.353614 7 Li s 33 -0.319755 2 H s - 53 -0.320802 4 H s 98 0.230632 6 Li s - 6 0.212305 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.152454D-01 - MO Center= -5.1D-01, -7.1D-01, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.571534 1 Li s 70 0.261382 5 Li px - 130 0.259032 7 Li pz 100 -0.207607 6 Li py - 73 -0.175240 5 Li s 71 -0.171636 5 Li py - 129 -0.170475 7 Li py 131 -0.170764 7 Li s - 102 -0.164938 6 Li s 99 -0.163730 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.071171D-01 - MO Center= -1.2D-01, -4.5D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.687840 5 Li s 131 -1.692685 7 Li s - 17 0.605236 1 Li pz 15 -0.593754 1 Li px - 33 0.583066 2 H s 53 -0.585644 4 H s - 101 -0.328638 6 Li pz 99 0.321840 6 Li px - 72 0.291004 5 Li pz 128 -0.291122 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.959156D-02 - MO Center= -2.1D-01, -1.3D+00, -2.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.439882 5 Li py 129 -0.439478 7 Li py - 33 -0.377965 2 H s 53 0.377802 4 H s - 101 0.320665 6 Li pz 99 -0.318916 6 Li px - 70 -0.235240 5 Li px 130 0.234513 7 Li pz - 73 -0.192527 5 Li s 131 0.184653 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.697013D-02 - MO Center= 6.6D-01, -4.4D-01, 6.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.135108 6 Li s 14 -1.449344 1 Li s - 43 -0.857137 3 H s 100 0.754963 6 Li py - 150 0.756650 8 H s 103 -0.347660 6 Li px - 105 -0.339297 6 Li pz 104 0.313267 6 Li py - 15 -0.273471 1 Li px 131 -0.273022 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.790826D-02 - MO Center= -1.7D-01, -3.1D-01, -1.6D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.775209 6 Li s 14 -1.593491 1 Li s - 33 -0.601682 2 H s 53 -0.600500 4 H s - 12 -0.580276 1 Li py 72 0.464057 5 Li pz - 128 0.462087 7 Li px 103 -0.421729 6 Li px - 105 -0.413769 6 Li pz 69 0.400880 5 Li s - - Vector 17 Occ=0.000000D+00 E=-7.459883D-02 - MO Center= 4.8D-01, -1.1D+00, 4.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.092531 2 H s 53 -1.092305 4 H s - 131 -0.917388 7 Li s 73 0.903815 5 Li s - 101 -0.868231 6 Li pz 99 0.848566 6 Li px - 70 -0.485712 5 Li px 130 0.484506 7 Li pz - 134 0.365750 7 Li pz 74 -0.363794 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.355387D-02 - MO Center= 4.0D-01, -6.4D-01, 3.8D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.307025 6 Li s 73 -2.038066 5 Li s - 131 -2.002878 7 Li s 150 1.232153 8 H s - 10 1.067289 1 Li s 43 -1.045869 3 H s - 69 -0.929228 5 Li s 127 -0.925751 7 Li s - 104 0.710412 6 Li py 72 -0.640537 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.917909D-02 - MO Center= 1.0D+00, 1.3D+00, 9.9D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.418209 1 Li s 102 -5.293810 6 Li s - 73 -3.104815 5 Li s 131 -3.068816 7 Li s - 10 0.861245 1 Li s 16 0.815136 1 Li py - 103 0.788288 6 Li px 105 0.776964 6 Li pz - 150 -0.758710 8 H s 98 0.749005 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.576101D-02 - MO Center= -9.5D-02, 8.1D-01, -1.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.237756 6 Li s 73 -5.413994 5 Li s - 131 -5.371945 7 Li s 14 2.493309 1 Li s - 43 -1.728929 3 H s 98 1.356502 6 Li s - 150 1.330896 8 H s 105 -1.148929 6 Li pz - 103 -1.139333 6 Li px 76 -1.117509 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.279787D-02 - MO Center= -7.6D-01, -3.1D+00, -7.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.886970 1 Li s 102 -2.378663 6 Li s - 10 -1.300264 1 Li s 15 1.140480 1 Li px - 17 1.105995 1 Li pz 33 -1.081338 2 H s - 53 -1.083742 4 H s 98 0.632017 6 Li s - 11 0.537270 1 Li px 13 0.524570 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.089545D-02 - MO Center= 3.2D-01, 2.5D-01, 3.7D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.958111 7 Li s 73 2.755281 5 Li s - 103 -1.279661 6 Li px 105 1.273778 6 Li pz - 132 -1.251429 7 Li px 76 1.210106 5 Li pz - 101 0.947489 6 Li pz 99 -0.936988 6 Li px - 17 -0.915390 1 Li pz 15 0.880507 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.332721D-02 - MO Center= -1.3D+00, -9.1D-02, -1.4D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.617934 1 Li s 73 -3.389957 5 Li s - 131 -3.359381 7 Li s 102 2.838602 6 Li s - 98 1.386583 6 Li s 134 1.181159 7 Li pz - 74 1.174413 5 Li px 16 1.042394 1 Li py - 10 0.900034 1 Li s 76 -0.903232 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.219816D-02 - MO Center= 2.8D+00, -1.0D+00, 2.8D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.272052 1 Li s 102 -13.333434 6 Li s - 10 3.326455 1 Li s 103 3.013956 6 Li px - 105 2.958714 6 Li pz 98 -2.787848 6 Li s - 15 2.011188 1 Li px 17 1.993856 1 Li pz - 150 -1.467731 8 H s 43 1.402647 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.086968D-02 - MO Center= -1.8D+00, 7.1D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.038035 5 Li pz 132 -1.028538 7 Li px - 73 0.775641 5 Li s 131 -0.762369 7 Li s - 72 0.751238 5 Li pz 128 -0.747636 7 Li px - 69 0.646650 5 Li s 127 -0.637331 7 Li s - 53 -0.582955 4 H s 17 -0.568822 1 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.730074D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.044239 1 Li s 102 -8.715805 6 Li s - 10 2.972250 1 Li s 131 -2.168908 7 Li s - 73 -2.098418 5 Li s 17 2.086401 1 Li pz - 15 2.065867 1 Li px 16 1.477057 1 Li py - 11 1.014037 1 Li px 13 1.007316 1 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.616406D-02 - MO Center= -1.2D+00, -2.6D+00, -1.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.439435 5 Li s 131 -5.446407 7 Li s - 15 -3.406812 1 Li px 17 3.414103 1 Li pz - 105 -0.815398 6 Li pz 103 0.759920 6 Li px - 134 0.638910 7 Li pz 74 -0.633446 5 Li px - 76 0.580603 5 Li pz 132 -0.575457 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.251161D-02 - MO Center= 6.2D-01, -1.5D+00, 6.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.130460 1 Li pz 15 2.089194 1 Li px - 103 -1.357826 6 Li px 105 1.329964 6 Li pz - 133 -1.149341 7 Li py 75 1.125370 5 Li py - 132 -1.017113 7 Li px 76 0.981775 5 Li pz - 69 -0.502163 5 Li s 127 0.503765 7 Li s - - Vector 29 Occ=0.000000D+00 E=-4.008161D-02 - MO Center= 1.5D-01, -1.3D+00, 1.1D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.041379 1 Li s 131 -7.006680 7 Li s - 73 -6.758433 5 Li s 16 3.911978 1 Li py - 102 -2.774218 6 Li s 104 1.639499 6 Li py - 17 1.329388 1 Li pz 75 -1.235462 5 Li py - 133 -1.182992 7 Li py 15 1.170074 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.902986D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.917886 1 Li s 131 -9.875811 7 Li s - 73 -9.755077 5 Li s 102 6.191872 6 Li s - 16 4.022526 1 Li py 76 -2.351108 5 Li pz - 132 -2.348061 7 Li px 17 1.264516 1 Li pz - 15 1.200984 1 Li px 103 -1.084667 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.222472D-02 - MO Center= -1.2D-01, -2.2D+00, -1.0D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.500133 5 Li s 131 -40.463400 7 Li s - 17 15.515532 1 Li pz 15 -15.345460 1 Li px - 75 -5.381443 5 Li py 133 5.352387 7 Li py - 134 5.369428 7 Li pz 74 -5.281887 5 Li px - 76 4.715591 5 Li pz 132 -4.653540 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.174472D-02 - MO Center= 2.7D-01, -1.3D+00, 3.2D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.726229 1 Li s 131 -17.738324 7 Li s - 73 -17.383723 5 Li s 132 -4.783643 7 Li px - 76 -4.749376 5 Li pz 17 3.732415 1 Li pz - 15 3.652546 1 Li px 104 3.063085 6 Li py - 10 1.892220 1 Li s 134 1.791512 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.788901D-02 - MO Center= -9.6D-01, -8.6D-01, -1.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.819400 1 Li s 73 -22.868128 5 Li s - 131 -22.732384 7 Li s 16 5.648008 1 Li py - 74 5.241264 5 Li px 134 5.202278 7 Li pz - 76 -2.681595 5 Li pz 132 -2.632576 7 Li px - 75 2.318767 5 Li py 133 2.285382 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.723073D-02 - MO Center= -2.0D-03, -5.3D-01, 9.8D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.993048 7 Li s 73 -4.575940 5 Li s - 17 -4.225292 1 Li pz 15 4.203858 1 Li px - 105 3.998525 6 Li pz 103 -3.880780 6 Li px - 134 -3.643865 7 Li pz 74 3.540927 5 Li px - 127 1.073219 7 Li s 69 -1.066526 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.408340D-02 - MO Center= 1.5D+00, -1.2D+00, 1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -48.471356 6 Li s 14 44.888103 1 Li s - 103 9.020681 6 Li px 105 8.850050 6 Li pz - 15 7.657502 1 Li px 17 7.660486 1 Li pz - 98 1.989073 6 Li s 73 1.901021 5 Li s - 150 1.779836 8 H s 131 1.734972 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.262503D-02 - MO Center= -1.5D+00, 3.3D-01, -1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.038844 5 Li s 131 -18.551190 7 Li s - 76 5.284651 5 Li pz 132 -5.160262 7 Li px - 17 3.084987 1 Li pz 15 -3.048167 1 Li px - 33 -2.575553 2 H s 53 2.557396 4 H s - 105 2.445139 6 Li pz 134 2.354026 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.098569D-02 - MO Center= -3.6D-01, -6.8D-01, -4.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.277318 1 Li s 10 8.824696 1 Li s - 131 -8.844446 7 Li s 73 -8.761932 5 Li s - 69 -4.635418 5 Li s 127 -4.578404 7 Li s - 12 2.797527 1 Li py 98 -2.691845 6 Li s - 102 -2.324209 6 Li s 16 2.168626 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.855712D-02 - MO Center= -7.1D-01, -8.0D-01, -7.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.765838 1 Li s 102 -18.654834 6 Li s - 98 -6.538573 6 Li s 131 -5.825913 7 Li s - 73 -5.326689 5 Li s 17 4.227554 1 Li pz - 15 4.131770 1 Li px 33 4.002729 2 H s - 53 3.997251 4 H s 16 3.186870 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.640636D-02 - MO Center= -4.8D-01, 7.5D-01, -4.5D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.571817 5 Li s 131 -23.091167 7 Li s - 17 10.778868 1 Li pz 15 -10.697201 1 Li px - 69 -5.707859 5 Li s 127 5.735913 7 Li s - 11 4.119891 1 Li px 134 4.063906 7 Li pz - 13 -4.007600 1 Li pz 74 -4.023963 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.525222D-02 - MO Center= -1.5D+00, -3.0D-02, -1.5D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.782508 6 Li s 131 -9.245333 7 Li s - 73 -8.182097 5 Li s 10 -7.998966 1 Li s - 98 4.749633 6 Li s 103 -3.524710 6 Li px - 105 -3.490394 6 Li pz 14 -3.299301 1 Li s - 13 -2.986397 1 Li pz 11 -2.773040 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.316258D-02 - MO Center= 3.5D-01, 1.0D+00, 3.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.285582 1 Li s 73 -18.058388 5 Li s - 131 -17.756868 7 Li s 102 -6.974609 6 Li s - 16 6.701050 1 Li py 74 4.255277 5 Li px - 134 4.241595 7 Li pz 98 -3.997193 6 Li s - 10 3.299867 1 Li s 76 -2.549576 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.054327D-03 - MO Center= 1.4D-01, -1.5D+00, 1.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.625706 6 Li s 73 -9.032053 5 Li s - 131 -8.925634 7 Li s 14 7.938528 1 Li s - 10 5.884980 1 Li s 69 -5.328835 5 Li s - 127 -5.299161 7 Li s 98 -5.027402 6 Li s - 16 2.897541 1 Li py 33 2.638778 2 H s - - Vector 43 Occ=0.000000D+00 E= 2.743801D-03 - MO Center= -2.4D-01, 7.5D-01, -2.7D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.504916 1 Li s 73 -5.417330 5 Li s - 131 -4.874041 7 Li s 69 2.312011 5 Li s - 127 2.258680 7 Li s 10 -1.853321 1 Li s - 98 1.680188 6 Li s 102 -1.335423 6 Li s - 53 -0.949407 4 H s 74 0.948405 5 Li px - - Vector 44 Occ=0.000000D+00 E= 4.359370D-03 - MO Center= -4.1D-01, -2.5D+00, -4.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.733987 7 Li s 73 20.458168 5 Li s - 17 9.881625 1 Li pz 15 -9.695766 1 Li px - 134 2.628241 7 Li pz 133 2.578771 7 Li py - 75 -2.565341 5 Li py 74 -2.546776 5 Li px - 53 2.414274 4 H s 33 -2.375541 2 H s - - Vector 45 Occ=0.000000D+00 E= 7.947371D-03 - MO Center= -4.4D-01, -5.1D-01, -7.7D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.005009 1 Li s 131 -12.431974 7 Li s - 73 -8.254023 5 Li s 102 -7.789985 6 Li s - 17 3.704767 1 Li pz 132 -2.818140 7 Li px - 15 2.423697 1 Li px 76 -2.363314 5 Li pz - 134 1.862266 7 Li pz 133 1.723057 7 Li py - - Vector 46 Occ=0.000000D+00 E= 8.119252D-03 - MO Center= -1.1D+00, -1.4D+00, -6.8D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.358987 5 Li s 131 -12.817164 7 Li s - 15 -5.274000 1 Li px 14 -4.503264 1 Li s - 17 4.446512 1 Li pz 33 -3.534818 2 H s - 53 3.381499 4 H s 75 -2.708898 5 Li py - 133 2.251744 7 Li py 76 2.038750 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.599043D-02 - MO Center= -6.0D-01, -4.4D-01, -5.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.470542 5 Li s 131 -18.486526 7 Li s - 17 4.973911 1 Li pz 15 -4.860432 1 Li px - 53 4.324563 4 H s 33 -4.301382 2 H s - 76 3.110926 5 Li pz 132 -3.092470 7 Li px - 134 2.804303 7 Li pz 74 -2.756816 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.736944D-02 - MO Center= 5.2D-01, -1.6D+00, 5.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.975916 6 Li s 131 -14.793668 7 Li s - 73 -14.414741 5 Li s 98 -8.238218 6 Li s - 14 7.941497 1 Li s 132 -3.525951 7 Li px - 76 -3.483882 5 Li pz 103 -3.425309 6 Li px - 105 -3.345965 6 Li pz 16 2.959654 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.325682D-02 - MO Center= -1.1D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.010290 1 Li s 102 -21.542872 6 Li s - 15 4.544738 1 Li px 17 4.535824 1 Li pz - 103 3.782657 6 Li px 105 3.701612 6 Li pz - 98 3.500311 6 Li s 10 -3.460845 1 Li s - 16 2.128961 1 Li py 127 -1.505538 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.764215D-02 - MO Center= -8.1D-01, -4.8D-01, -7.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.944367 7 Li s 73 11.861200 5 Li s - 17 5.435261 1 Li pz 15 -5.370662 1 Li px - 33 3.348320 2 H s 53 -3.330305 4 H s - 134 2.919534 7 Li pz 74 -2.877834 5 Li px - 128 -1.569433 7 Li px 13 -1.506719 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.864498D-02 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 29.697518 5 Li s 131 -29.726697 7 Li s - 17 9.240021 1 Li pz 15 -9.096493 1 Li px - 76 4.670301 5 Li pz 132 -4.625332 7 Li px - 69 -4.508824 5 Li s 127 4.432583 7 Li s - 75 -3.569944 5 Li py 133 3.558258 7 Li py - - Vector 52 Occ=0.000000D+00 E= 3.138278D-02 - MO Center= 5.5D-01, -1.4D+00, 5.7D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.322619 1 Li s 102 -8.141216 6 Li s - 98 -6.795220 6 Li s 131 -4.973728 7 Li s - 73 -4.204101 5 Li s 33 3.632750 2 H s - 53 3.449680 4 H s 99 2.084898 6 Li px - 100 -2.086308 6 Li py 101 2.045639 6 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.297361D-02 - MO Center= -7.7D-01, -7.0D-01, -8.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.883769 1 Li s 102 -15.752396 6 Li s - 73 -15.012638 5 Li s 131 -14.265637 7 Li s - 16 4.412883 1 Li py 127 -3.952752 7 Li s - 69 -3.909284 5 Li s 53 3.855905 4 H s - 33 3.713122 2 H s 15 3.408241 1 Li px - - Vector 54 Occ=0.000000D+00 E= 4.810826D-02 - MO Center= -7.1D-01, -1.8D+00, -7.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.947062 1 Li s 73 -14.733681 5 Li s - 131 -14.689680 7 Li s 10 -13.002860 1 Li s - 102 -8.386597 6 Li s 69 4.691660 5 Li s - 127 4.670817 7 Li s 98 4.163713 6 Li s - 33 -4.043534 2 H s 53 -4.047783 4 H s - - Vector 55 Occ=0.000000D+00 E= 6.017706D-02 - MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.360580 1 Li s 131 -6.745632 7 Li s - 73 -6.412084 5 Li s 98 -5.557255 6 Li s - 102 4.316459 6 Li s 10 -3.454744 1 Li s - 16 2.775568 1 Li py 12 -2.490848 1 Li py - 53 2.475742 4 H s 33 2.325381 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.578822D-02 - MO Center= 7.3D-02, -5.0D-01, 4.2D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.750969 5 Li s 131 -9.442227 7 Li s - 33 -4.734902 2 H s 69 -4.672039 5 Li s - 53 4.613831 4 H s 127 4.546956 7 Li s - 17 2.639220 1 Li pz 15 -2.586891 1 Li px - 76 2.019282 5 Li pz 132 -1.951491 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.632230D-02 - MO Center= -5.8D-01, -1.2D+00, -6.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.635334 2 H s 53 7.662299 4 H s - 10 -6.759025 1 Li s 14 -3.211366 1 Li s - 102 3.096767 6 Li s 11 -2.283679 1 Li px - 13 -2.126642 1 Li pz 12 -1.390627 1 Li py - 127 -1.261472 7 Li s 94 -1.226695 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.840324D-02 - MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.628044 6 Li s 14 -14.344316 1 Li s - 150 -5.421769 8 H s 43 5.369099 3 H s - 103 -3.126284 6 Li px 105 -3.092460 6 Li pz - 73 -2.728622 5 Li s 98 2.738245 6 Li s - 42 -2.714697 3 H s 149 2.694460 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.136272D-02 - MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.491910 5 Li s 131 5.460545 7 Li s - 69 5.309295 5 Li s 127 -5.327062 7 Li s - 13 4.037859 1 Li pz 11 -3.883520 1 Li px - 15 2.945858 1 Li px 17 -2.960396 1 Li pz - 130 1.895372 7 Li pz 70 -1.833955 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.904949D-02 - MO Center= 4.5D-02, -8.5D-01, 7.9D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.958587 1 Li s 98 -6.157761 6 Li s - 131 -5.111901 7 Li s 73 -5.050415 5 Li s - 10 4.768416 1 Li s 53 3.617388 4 H s - 33 3.583205 2 H s 69 -3.396679 5 Li s - 127 -3.279156 7 Li s 99 1.744625 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.171803D-01 - MO Center= -6.5D-01, -5.5D-01, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.147786 2 H s 53 -2.157118 4 H s - 13 -0.928799 1 Li pz 32 -0.922847 2 H s - 52 0.926201 4 H s 11 0.899152 1 Li px - 83 0.612433 5 Li dxx 146 -0.606214 7 Li dzz - 142 0.425431 7 Li dxy 87 -0.419959 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.212829D-01 - MO Center= -1.5D-01, -9.8D-01, -1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.491970 1 Li s 33 -1.923655 2 H s - 98 -1.790595 6 Li s 53 -1.763093 4 H s - 14 1.583540 1 Li s 73 -1.098748 5 Li s - 94 1.050799 6 Li s 131 -1.045588 7 Li s - 99 0.909282 6 Li px 101 0.909536 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.231986D-01 - MO Center= -2.1D-01, -8.5D-01, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.804562 4 H s 33 3.740239 2 H s - 11 1.701218 1 Li px 13 -1.682700 1 Li pz - 131 -1.160107 7 Li s 73 1.093933 5 Li s - 17 0.948064 1 Li pz 15 -0.937804 1 Li px - 127 0.793757 7 Li s 69 -0.781669 5 Li s - - Vector 64 Occ=0.000000D+00 E= 1.371634D-01 - MO Center= -5.5D-01, -8.6D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.217849 1 Li s 98 -2.866097 6 Li s - 69 -2.412935 5 Li s 127 -2.401450 7 Li s - 33 2.177427 2 H s 53 2.158011 4 H s - 14 1.581060 1 Li s 12 0.977337 1 Li py - 6 -0.957629 1 Li s 99 0.931989 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.514465D-01 - MO Center= -6.8D-01, -6.0D-01, -6.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.518384 5 Li s 131 -3.491397 7 Li s - 33 -2.736166 2 H s 53 2.734970 4 H s - 17 1.541174 1 Li pz 15 -1.516634 1 Li px - 69 -0.975748 5 Li s 127 0.958096 7 Li s - 85 -0.928098 5 Li dxz 143 0.917239 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.589681D-01 - MO Center= -5.1D-01, -6.9D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.222731 1 Li s 98 -3.864044 6 Li s - 53 2.867193 4 H s 33 2.843800 2 H s - 69 -2.020012 5 Li s 127 -2.001232 7 Li s - 14 1.585695 1 Li s 12 1.444887 1 Li py - 131 -1.238945 7 Li s 73 -1.223798 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.688406D-01 - MO Center= 1.1D-01, -9.8D-01, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.955686 7 Li dxy 87 -0.943468 5 Li dyz - 33 0.937776 2 H s 53 -0.926116 4 H s - 116 -0.907759 6 Li dyz 113 0.896974 6 Li dxy - 52 -0.843267 4 H s 32 0.835703 2 H s - 84 -0.632093 5 Li dxy 145 0.617561 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.911577D-01 - MO Center= -1.2D-01, -6.7D-01, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.609322 6 Li s 10 2.397090 1 Li s - 98 -1.940302 6 Li s 14 -1.834637 1 Li s - 73 -1.410502 5 Li s 131 -1.373930 7 Li s - 87 -1.048584 5 Li dyz 142 -1.038916 7 Li dxy - 103 -0.790254 6 Li px 105 -0.782529 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.056587D-01 - MO Center= 9.1D-02, -1.2D+00, 7.9D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.115579 1 Li s 33 3.334961 2 H s - 53 3.291296 4 H s 10 2.929183 1 Li s - 69 -2.902446 5 Li s 127 -2.886786 7 Li s - 73 -2.010290 5 Li s 131 -1.959528 7 Li s - 98 -1.855301 6 Li s 114 1.590569 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.167083D-01 - MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.128744 4 H s 33 2.967046 2 H s - 131 2.912538 7 Li s 73 -2.842159 5 Li s - 17 -1.708203 1 Li pz 15 1.665917 1 Li px - 7 1.297823 1 Li px 9 -1.301843 1 Li pz - 84 -1.069808 5 Li dxy 145 1.074867 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.209022D-01 - MO Center= 1.4D-01, -1.1D+00, 1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.145298 6 Li s 14 -3.346618 1 Li s - 10 2.171877 1 Li s 127 -2.090022 7 Li s - 69 -2.049535 5 Li s 131 2.025228 7 Li s - 73 2.005811 5 Li s 53 -1.935111 4 H s - 33 -1.909726 2 H s 99 -1.458336 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.416621D-01 - MO Center= -3.0D-01, -1.4D+00, -3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.388338 6 Li s 14 5.000885 1 Li s - 53 4.694101 4 H s 33 4.622973 2 H s - 102 -1.779118 6 Li s 6 -1.715765 1 Li s - 131 -1.492419 7 Li s 99 1.386352 6 Li px - 73 -1.355493 5 Li s 101 1.347939 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.439660D-01 - MO Center= 2.2D-02, -1.1D+00, 3.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.883506 2 H s 53 -2.689211 4 H s - 73 -2.627539 5 Li s 69 2.541113 5 Li s - 127 -2.545668 7 Li s 131 2.525002 7 Li s - 32 1.848621 2 H s 52 -1.798807 4 H s - 72 0.938612 5 Li pz 128 -0.933733 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.602521D-01 - MO Center= -9.0D-01, -1.3D+00, -8.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.391273 1 Li dxx 29 -1.396650 1 Li dzz - 52 -1.169083 4 H s 32 1.113413 2 H s - 127 0.852108 7 Li s 69 -0.827688 5 Li s - 146 -0.595502 7 Li dzz 83 0.590179 5 Li dxx - 128 0.527221 7 Li px 72 -0.523317 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.753021D-01 - MO Center= 1.7D-01, -9.2D-01, 1.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.733155 1 Li s 53 4.449543 4 H s - 131 -4.405647 7 Li s 33 4.352106 2 H s - 52 4.231227 4 H s 32 4.165972 2 H s - 73 -4.165504 5 Li s 94 -4.085193 6 Li s - 95 2.766739 6 Li px 65 -2.718845 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.817954D-01 - MO Center= -6.2D-01, -1.0D+00, -6.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.673805 1 Li s 102 -5.306046 6 Li s - 73 -2.729446 5 Li s 131 -2.680372 7 Li s - 53 -2.301603 4 H s 33 -2.281962 2 H s - 98 1.748149 6 Li s 10 1.149204 1 Li s - 27 1.127397 1 Li dyy 15 0.967978 1 Li px - - Vector 77 Occ=0.000000D+00 E= 2.996230D-01 - MO Center= -3.3D-01, -9.5D-01, -3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.952030 5 Li s 131 -9.899855 7 Li s - 33 -4.743015 2 H s 53 4.740397 4 H s - 32 -4.692621 2 H s 52 4.685199 4 H s - 65 -3.235177 5 Li s 123 3.218720 7 Li s - 68 -3.084950 5 Li pz 124 3.053542 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.038127D-01 - MO Center= -4.8D-03, -9.2D-01, -4.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.329731 1 Li s 102 -8.076506 6 Li s - 10 -7.170385 1 Li s 6 -3.602944 1 Li s - 94 3.483180 6 Li s 7 -3.279381 1 Li px - 9 -3.170764 1 Li pz 98 3.146972 6 Li s - 97 -2.823235 6 Li pz 95 -2.773304 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.270588D-01 - MO Center= -2.7D-01, -4.9D-01, -1.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.146600 6 Li s 14 -4.294938 1 Li s - 94 -2.906127 6 Li s 26 2.798877 1 Li dxz - 123 2.774181 7 Li s 131 -2.741182 7 Li s - 65 2.673947 5 Li s 73 -2.367630 5 Li s - 98 -2.283883 6 Li s 95 2.202565 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.460136D-01 - MO Center= -3.9D-01, -4.6D-01, -4.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.827818 5 Li s 131 -9.651364 7 Li s - 17 3.042403 1 Li pz 32 3.032609 2 H s - 15 -3.002036 1 Li px 52 -2.993721 4 H s - 9 -2.935128 1 Li pz 33 2.908910 2 H s - 53 -2.919259 4 H s 7 2.859485 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.514026D-01 - MO Center= 8.6D-02, 2.2D+00, 1.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.822958 1 Li s 131 -4.361188 7 Li s - 73 -4.118509 5 Li s 102 -2.854045 6 Li s - 6 -2.619132 1 Li s 10 -1.796629 1 Li s - 42 -1.555284 3 H s 98 1.467565 6 Li s - 127 1.465697 7 Li s 149 -1.430004 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.553244D-01 - MO Center= -1.3D-01, -2.0D-01, -5.3D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.747504 1 Li s 10 -3.470201 1 Li s - 6 -2.231999 1 Li s 73 -2.104288 5 Li s - 131 -2.105033 7 Li s 26 1.102457 1 Li dxz - 27 1.068760 1 Li dyy 127 0.839603 7 Li s - 69 0.830460 5 Li s 42 0.675612 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.618614D-01 - MO Center= -6.6D-01, -3.7D-01, -7.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.402045 7 Li s 73 1.334748 5 Li s - 28 1.274440 1 Li dyz 25 -1.267716 1 Li dxy - 9 1.213490 1 Li pz 7 -1.197708 1 Li px - 53 -1.075429 4 H s 33 1.055640 2 H s - 66 -1.022149 5 Li px 126 1.012381 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.644784D-01 - MO Center= -8.0D-01, -7.9D-01, -7.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 1.475956 5 Li s 127 -1.479992 7 Li s - 13 1.026580 1 Li pz 11 -1.002918 1 Li px - 28 0.854688 1 Li dyz 25 -0.843002 1 Li dxy - 130 0.776913 7 Li pz 70 -0.763340 5 Li px - 85 -0.753580 5 Li dxz 143 0.747976 7 Li dxz - - Vector 85 Occ=0.000000D+00 E= 3.691352D-01 - MO Center= -5.3D-01, -4.8D-01, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.702546 1 Li s 102 -4.429049 6 Li s - 73 -3.014745 5 Li s 131 -2.981347 7 Li s - 15 1.073163 1 Li px 17 1.051578 1 Li pz - 33 -1.049078 2 H s 16 1.042982 1 Li py - 53 -1.040440 4 H s 103 0.845793 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.761060D-01 - MO Center= -4.1D-01, -1.0D+00, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.749586 4 H s 33 2.707320 2 H s - 98 -2.282386 6 Li s 10 2.138547 1 Li s - 6 1.660152 1 Li s 32 1.201391 2 H s - 67 1.202084 5 Li py 52 1.180039 4 H s - 125 1.178703 7 Li py 69 -1.063791 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.804085D-01 - MO Center= 3.4D-01, -9.5D-01, 3.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.342773 2 H s 53 -1.282275 4 H s - 73 -0.684048 5 Li s 99 0.595739 6 Li px - 101 -0.585381 6 Li pz 131 0.583502 7 Li s - 93 -0.553092 6 Li pz 91 0.547599 6 Li px - 51 -0.536708 4 H s 31 0.527460 2 H s - - Vector 88 Occ=0.000000D+00 E= 3.875055D-01 - MO Center= -4.0D-01, -1.3D+00, -4.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.116680 1 Li s 73 -4.387780 5 Li s - 131 -4.330698 7 Li s 94 -2.817046 6 Li s - 98 -2.104410 6 Li s 112 1.877201 6 Li dxx - 117 1.863093 6 Li dzz 115 1.847954 6 Li dyy - 9 -1.439994 1 Li pz 7 -1.416626 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.981200D-01 - MO Center= 5.7D-01, -9.4D-01, 6.5D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.413724 1 Li s 102 -3.144073 6 Li s - 96 1.539239 6 Li py 53 1.329494 4 H s - 33 1.123694 2 H s 92 -1.070502 6 Li py - 94 -0.986483 6 Li s 100 -0.991189 6 Li py - 123 -0.876819 7 Li s 126 -0.867491 7 Li pz - - Vector 90 Occ=0.000000D+00 E= 3.989216D-01 - MO Center= -6.0D-01, -9.2D-01, -6.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.940560 1 Li px 9 -2.945907 1 Li pz - 131 2.711214 7 Li s 73 -2.554636 5 Li s - 33 -2.135728 2 H s 53 2.057636 4 H s - 83 -2.065768 5 Li dxx 66 2.033216 5 Li px - 146 2.033159 7 Li dzz 126 -1.981314 7 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.170140D-01 - MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.683394 1 Li s 26 -3.619223 1 Li dxz - 73 -3.243146 5 Li s 131 -3.209834 7 Li s - 6 -2.308636 1 Li s 10 -2.035848 1 Li s - 102 -1.967253 6 Li s 95 -1.823129 6 Li px - 7 -1.802159 1 Li px 9 -1.787700 1 Li pz - - Vector 92 Occ=0.000000D+00 E= 4.243247D-01 - MO Center= -5.6D-01, -1.7D+00, -5.6D-01, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.773247 1 Li s 26 2.745638 1 Li dxz - 7 2.661768 1 Li px 9 2.647322 1 Li pz - 95 2.279248 6 Li px 97 2.252095 6 Li pz - 114 -2.126273 6 Li dxz 131 -1.798715 7 Li s - 73 -1.780634 5 Li s 112 -1.643567 6 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.432537D-01 - MO Center= -1.3D-02, -1.0D+00, -4.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.658274 2 H s 9 -3.808026 1 Li pz - 52 -3.765922 4 H s 7 3.720581 1 Li px - 95 2.494073 6 Li px 97 -2.134997 6 Li pz - 127 -1.853807 7 Li s 69 1.828345 5 Li s - 13 1.814065 1 Li pz 11 -1.734426 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.465110D-01 - MO Center= -3.0D-01, -1.2D+00, -3.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.275187 4 H s 32 4.403845 2 H s - 14 -4.317138 1 Li s 102 2.603999 6 Li s - 124 -2.503080 7 Li px 68 -2.360763 5 Li pz - 97 2.221383 6 Li pz 117 -2.196010 6 Li dzz - 141 -2.060909 7 Li dxx 112 -1.952718 6 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.665852D-01 - MO Center= -3.1D-01, -1.2D-01, -3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.696038 1 Li dxx 29 3.702769 1 Li dzz - 6 -2.475324 1 Li s 7 2.330251 1 Li px - 9 2.315709 1 Li pz 10 -2.260665 1 Li s - 27 2.188442 1 Li dyy 98 2.018647 6 Li s - 8 1.845559 1 Li py 95 1.756673 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.692295D-01 - MO Center= 4.2D-01, 3.1D+00, 4.4D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.833272 5 Li s 131 -1.824126 7 Li s - 127 1.460709 7 Li s 52 -1.435379 4 H s - 69 -1.435968 5 Li s 32 1.373639 2 H s - 7 1.123358 1 Li px 9 -1.108413 1 Li pz - 95 0.579758 6 Li px 97 -0.580756 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.850779D-01 - MO Center= -7.1D-02, -1.3D+00, -5.8D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.190278 2 H s 52 -4.113623 4 H s - 124 -1.931030 7 Li px 68 1.917283 5 Li pz - 33 -1.703458 2 H s 141 -1.711254 7 Li dxx - 88 1.695938 5 Li dzz 53 1.675684 4 H s - 123 1.201106 7 Li s 131 1.198937 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.077194D-01 - MO Center= 2.7D-01, 1.7D+00, 2.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.790456 6 Li s 33 -2.995261 2 H s - 53 -2.987189 4 H s 102 -2.954303 6 Li s - 29 -1.967580 1 Li dzz 24 -1.954738 1 Li dxx - 52 1.915018 4 H s 32 1.888809 2 H s - 8 -1.634100 1 Li py 73 1.641264 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.906 0.789 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.893 0.776 0.858 0.934 0.975 0.953 0.710 0.852 0.617 0.586 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.607 0.736 0.865 0.757 0.617 0.795 0.813 0.943 0.808 0.779 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.902 0.888 0.886 0.902 0.852 0.917 0.887 0.828 0.874 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 50 48 - overlap 0.952 0.838 0.762 0.698 0.830 0.784 0.862 0.691 0.763 0.743 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 53 51 52 54 55 56 57 58 59 60 - overlap 0.653 0.755 0.740 0.945 0.910 0.962 0.902 0.955 0.974 0.946 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.958 0.941 0.960 0.964 0.977 0.989 0.984 0.953 0.955 0.990 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.975 0.963 0.988 0.976 0.972 0.977 0.976 0.974 0.908 0.987 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 84 85 87 83 88 86 89 90 - overlap 0.955 0.884 0.895 0.800 0.789 0.698 0.928 0.701 0.923 0.903 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.822 0.779 0.984 0.849 0.997 0.940 0.997 0.986 0.985 0.986 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.921 0.917 0.999 0.999 0.997 0.978 0.986 0.976 1.000 0.982 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 123 - overlap 0.992 0.953 0.810 0.928 0.688 0.607 0.543 0.638 0.882 0.722 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 123 121 122 126 126 127 128 129 130 - overlap 0.521 0.639 0.860 0.597 0.658 0.729 0.996 0.993 0.995 0.993 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.990 0.991 0.961 0.990 0.945 0.980 1.000 0.990 0.990 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 149 148 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.986 0.993 0.986 0.993 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.976 0.976 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46888667 y = -1.30936974 z = -0.46812216 - - moments of inertia (a.u.) - ------------------ - 485.623371697902 -7.724861570400 145.751079570757 - -7.724861570400 614.107425783583 -7.124964758129 - 145.751079570757 -7.124964758129 480.975128902037 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.324075 4.155379 1.147148 -4.978452 - 1 0 1 0 -1.391461 6.382343 5.323516 -13.097319 - 1 0 0 1 0.298813 4.098804 1.165002 -4.964993 - - 2 2 0 0 2.120455 -79.298826 -58.523792 139.943072 - 2 1 1 0 -0.727541 -11.470986 -8.313831 19.057277 - 2 1 0 1 -13.402277 23.042499 26.275157 -62.719932 - 2 0 2 0 -11.284890 -88.776088 -81.461531 158.952729 - 2 0 1 1 -0.796783 -11.442597 -8.391439 19.037253 - 2 0 0 2 2.636390 -80.033598 -59.507140 142.177128 - - Line search: - step= 1.00 grad=-1.4D-04 hess= 3.3D-05 energy= -29.707016 mode=downhill - new step= 2.15 predicted energy= -29.707059 - - -------- - Step 32 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.01776144 -1.62860309 -1.01056617 - 2 h 1.0000 -0.96981923 -1.34831085 1.23368056 - 3 h 1.0000 0.25617708 3.65647501 0.27159274 - 4 h 1.0000 1.22664689 -1.33663096 -1.00476424 - 5 li 3.0000 1.34665384 -0.39019845 -2.83593034 - 6 li 3.0000 1.15247164 -1.45353603 1.12811657 - 7 li 3.0000 -2.81248156 -0.40458532 1.38800141 - 8 h 1.0000 0.84285928 3.61558180 0.85882896 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.2814948622 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -4.9841306143 -13.3105754091 -4.9733763113 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2186.4 - Time prior to 1st pass: 2186.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7070405346 -4.60D+01 2.50D-04 1.62D-05 2190.2 - 1.12D-04 1.58D-05 - d= 0,ls=0.0,diis 2 -29.7070554675 -1.49D-05 9.76D-05 2.41D-06 2194.0 - 2.54D-05 1.94D-06 - d= 0,ls=0.0,diis 3 -29.7070575456 -2.08D-06 5.35D-05 5.26D-07 2197.8 - 1.05D-05 5.21D-07 - d= 0,ls=0.0,diis 4 -29.7070583518 -8.06D-07 1.88D-05 8.76D-08 2201.4 - 3.08D-06 5.01D-08 - d= 0,ls=0.0,diis 5 -29.7070583474 4.37D-09 1.33D-05 6.99D-08 2205.2 - 1.60D-06 2.78D-08 - d= 0,ls=0.0,diis 6 -29.7070585199 -1.72D-07 5.71D-06 9.28D-09 2208.9 - 9.11D-07 4.35D-09 - - - Total DFT energy = -29.707058519873 - One electron energy = -71.350471436964 - Coulomb energy = 31.195797723067 - Exchange-Corr. energy = -5.833879668218 - Nuclear repulsion energy = 16.281494862241 - - Numeric. integr. density = 14.999999212010 - - Total iterative time = 22.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782346D+00 - MO Center= -2.8D+00, -4.0D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587351 7 Li s 119 0.435968 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782088D+00 - MO Center= 1.3D+00, -3.9D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587336 5 Li s 61 0.435986 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772552D+00 - MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587357 6 Li s 90 0.435452 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749647D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588079 1 Li s 2 0.431469 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.540916D-01 - MO Center= 5.5D-01, 3.6D+00, 5.7D-01, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246716 3 H s 148 0.246226 8 H s - 42 0.191655 3 H s 149 0.191179 8 H s - 40 0.182684 3 H s 147 0.182955 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.897043D-01 - MO Center= 4.8D-02, -1.3D+00, 3.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.259885 2 H s 52 0.260423 4 H s - 94 0.234968 6 Li s 6 0.197611 1 Li s - 31 0.167121 2 H s 51 0.167391 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.599042D-01 - MO Center= 4.5D-02, -1.3D+00, 3.6D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312606 2 H s 52 -0.312329 4 H s - 31 0.187598 2 H s 51 -0.187376 4 H s - 65 -0.162792 5 Li s 123 0.163058 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.671181D-01 - MO Center= -1.5D+00, -6.0D-01, -1.5D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.323924 1 Li s 102 -0.307826 6 Li s - 14 0.282660 1 Li s 123 0.227690 7 Li s - 65 0.224590 5 Li s 6 0.216463 1 Li s - 98 -0.192448 6 Li s 94 -0.150284 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.446090D-01 - MO Center= -1.4D+00, -1.9D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.500838 5 Li s 131 -0.500455 7 Li s - 123 -0.319539 7 Li s 65 0.317896 5 Li s - 69 0.308643 5 Li s 127 -0.308450 7 Li s - 124 0.157327 7 Li px 68 -0.154770 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.300895D-01 - MO Center= 6.6D-01, -4.4D-01, 6.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.701040 6 Li s 69 0.314934 5 Li s - 127 0.310503 7 Li s 94 0.255708 6 Li s - 6 -0.230173 1 Li s 98 0.221821 6 Li s - 10 -0.180775 1 Li s 99 0.157964 6 Li px - 101 0.155711 6 Li pz 70 0.154719 5 Li px - - Vector 11 Occ=0.000000D+00 E=-1.212916D-01 - MO Center= -1.6D-01, -2.3D+00, -1.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.053970 1 Li s 73 -1.033279 5 Li s - 131 -1.029054 7 Li s 98 0.450190 6 Li s - 102 0.242162 6 Li s 16 0.237577 1 Li py - 10 0.223224 1 Li s 33 -0.201633 2 H s - 53 -0.198829 4 H s 76 -0.188191 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.147771D-01 - MO Center= 3.5D-01, -7.9D-01, 3.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.428407 6 Li s 14 -0.598283 1 Li s - 73 -0.425003 5 Li s 131 -0.424521 7 Li s - 99 0.274974 6 Li px 101 0.271602 6 Li pz - 94 0.236137 6 Li s 10 0.222134 1 Li s - 103 -0.191369 6 Li px 105 -0.187813 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.117708D-01 - MO Center= 2.3D-01, -3.1D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.034341 5 Li s 131 -2.032280 7 Li s - 17 0.664537 1 Li pz 15 -0.655261 1 Li px - 53 -0.441779 4 H s 33 0.437706 2 H s - 70 0.341846 5 Li px 130 -0.340396 7 Li pz - 76 0.305552 5 Li pz 132 -0.302386 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.434087D-02 - MO Center= -6.4D-01, -1.5D+00, -6.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.438190 5 Li py 129 -0.438358 7 Li py - 73 0.300507 5 Li s 131 -0.289663 7 Li s - 15 -0.218801 1 Li px 17 0.215908 1 Li pz - 53 0.201497 4 H s 33 -0.197828 2 H s - 101 0.188844 6 Li pz 133 -0.189273 7 Li py - - Vector 15 Occ=0.000000D+00 E=-9.164492D-02 - MO Center= 6.3D-01, -6.1D-01, 6.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.413559 6 Li s 14 2.315223 1 Li s - 43 0.605526 3 H s 150 -0.605293 8 H s - 100 -0.599011 6 Li py 104 -0.518124 6 Li py - 15 0.421723 1 Li px 17 0.418727 1 Li pz - 103 0.385569 6 Li px 105 0.377208 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.213851D-02 - MO Center= -1.0D-01, -1.7D-01, -1.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.820491 1 Li s 102 -0.495855 6 Li s - 98 -0.474548 6 Li s 53 -0.440715 4 H s - 33 -0.437115 2 H s 131 0.385186 7 Li s - 73 0.377003 5 Li s 12 -0.307264 1 Li py - 72 0.292756 5 Li pz 128 0.290398 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.865152D-02 - MO Center= -4.9D-01, -2.8D-01, -4.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.814227 2 H s 127 -0.792352 7 Li s - 53 0.786379 4 H s 69 -0.789372 5 Li s - 102 -0.601129 6 Li s 16 -0.553137 1 Li py - 12 -0.527430 1 Li py 128 -0.523153 7 Li px - 72 -0.508046 5 Li pz 104 0.483938 6 Li py - - Vector 18 Occ=0.000000D+00 E=-7.552045D-02 - MO Center= 7.7D-01, -9.9D-01, 7.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.458141 4 H s 33 1.438281 2 H s - 101 -0.761899 6 Li pz 99 0.748178 6 Li px - 105 -0.614087 6 Li pz 103 0.594832 6 Li px - 72 0.538913 5 Li pz 128 -0.517072 7 Li px - 73 -0.460500 5 Li s 69 0.455807 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.138570D-02 - MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.945735 1 Li s 102 -6.226304 6 Li s - 73 -1.626807 5 Li s 131 -1.616488 7 Li s - 103 0.917580 6 Li px 105 0.906259 6 Li pz - 98 0.796668 6 Li s 16 0.736067 1 Li py - 15 0.718161 1 Li px 17 0.698129 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.025376D-02 - MO Center= -1.2D+00, 5.4D-02, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.917097 1 Li s 73 -4.740051 5 Li s - 131 -4.757379 7 Li s 102 2.759780 6 Li s - 76 -0.899984 5 Li pz 132 -0.892522 7 Li px - 98 0.880195 6 Li s 104 0.875371 6 Li py - 43 -0.859036 3 H s 33 -0.837747 2 H s - - Vector 21 Occ=0.000000D+00 E=-6.655372D-02 - MO Center= 5.8D-01, -1.8D+00, 5.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.701886 6 Li s 14 -1.132917 1 Li s - 98 -0.913348 6 Li s 150 0.713405 8 H s - 11 0.596485 1 Li px 13 0.598880 1 Li pz - 104 0.593430 6 Li py 43 -0.585336 3 H s - 76 -0.494040 5 Li pz 132 -0.491156 7 Li px - - Vector 22 Occ=0.000000D+00 E=-6.557116D-02 - MO Center= -2.4D+00, 1.1D+00, -2.3D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.429941 5 Li s 131 -2.386517 7 Li s - 69 -1.370551 5 Li s 127 1.369655 7 Li s - 74 -0.721391 5 Li px 134 0.713027 7 Li pz - 53 0.313929 4 H s 33 -0.307303 2 H s - 133 -0.264157 7 Li py 75 0.260007 5 Li py - - Vector 23 Occ=0.000000D+00 E=-6.323107D-02 - MO Center= 1.3D-01, 5.0D-01, 1.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.348581 6 Li pz 103 1.317869 6 Li px - 17 1.163769 1 Li pz 15 -1.155141 1 Li px - 132 1.039601 7 Li px 76 -1.034182 5 Li pz - 73 -0.891587 5 Li s 134 0.886270 7 Li pz - 74 -0.881616 5 Li px 131 0.858442 7 Li s - - Vector 24 Occ=0.000000D+00 E=-6.007622D-02 - MO Center= -9.6D-01, 7.7D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.792207 1 Li s 73 -6.760810 5 Li s - 131 -6.746067 7 Li s 10 3.674194 1 Li s - 76 -1.859124 5 Li pz 132 -1.835149 7 Li px - 102 1.688939 6 Li s 134 1.589272 7 Li pz - 74 1.570564 5 Li px 69 -1.316615 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.767667D-02 - MO Center= 1.5D-02, -1.6D+00, -1.6D-03, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.598738 1 Li s 73 -7.981269 5 Li s - 131 -7.991055 7 Li s 102 5.217512 6 Li s - 16 1.761145 1 Li py 134 1.654490 7 Li pz - 74 1.627501 5 Li px 15 -1.518967 1 Li px - 17 -1.460187 1 Li pz 76 -1.066290 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.516510D-02 - MO Center= 5.8D-03, -4.8D-01, 1.9D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.133691 6 Li s 14 -11.997922 1 Li s - 131 -4.996105 7 Li s 73 -4.922779 5 Li s - 103 -4.044007 6 Li px 105 -3.998707 6 Li pz - 15 -3.392340 1 Li px 17 -3.273798 1 Li pz - 10 -2.949193 1 Li s 98 2.515675 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.346059D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.265136 5 Li s 17 -5.079381 1 Li pz - 131 5.071808 7 Li s 15 4.947785 1 Li px - 103 -1.692950 6 Li px 105 1.656242 6 Li pz - 74 0.967189 5 Li px 134 -0.923397 7 Li pz - 72 0.751634 5 Li pz 128 -0.753077 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.001606D-02 - MO Center= -1.1D-01, -1.4D+00, -8.4D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.400654 1 Li pz 15 3.330486 1 Li px - 73 -2.859752 5 Li s 131 2.781432 7 Li s - 133 -1.516114 7 Li py 75 1.490441 5 Li py - 76 0.996170 5 Li pz 132 -0.994057 7 Li px - 103 -0.824612 6 Li px 105 0.811696 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.727114D-02 - MO Center= -2.2D-01, -1.3D+00, -2.2D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.519576 6 Li s 73 -5.765298 5 Li s - 131 -5.623301 7 Li s 14 2.919824 1 Li s - 132 -1.977815 7 Li px 76 -1.964137 5 Li pz - 103 -1.317033 6 Li px 105 -1.292870 6 Li pz - 98 1.277777 6 Li s 16 1.266853 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.449591D-02 - MO Center= -6.7D-01, -2.2D+00, -6.9D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.827324 1 Li s 102 -10.608086 6 Li s - 131 -9.244245 7 Li s 73 -9.169589 5 Li s - 16 5.414896 1 Li py 17 3.660719 1 Li pz - 15 3.634181 1 Li px 103 1.780408 6 Li px - 76 -1.757133 5 Li pz 105 1.756759 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.701793D-02 - MO Center= -6.2D-01, -1.4D+00, -4.1D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.280441 5 Li s 131 -39.530832 7 Li s - 17 16.110341 1 Li pz 15 -15.965294 1 Li px - 134 6.411879 7 Li pz 74 -6.320870 5 Li px - 75 -5.102885 5 Li py 133 4.991840 7 Li py - 76 4.139629 5 Li pz 132 -3.789096 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.671938D-02 - MO Center= 3.7D-01, -1.7D+00, 1.8D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.259670 6 Li s 131 -8.685545 7 Li s - 73 -4.736812 5 Li s 132 -3.156363 7 Li px - 104 2.767675 6 Li py 76 -2.740087 5 Li pz - 14 1.951392 1 Li s 10 1.845886 1 Li s - 17 1.635413 1 Li pz 98 -1.626911 6 Li s - - Vector 33 Occ=0.000000D+00 E=-3.318717D-02 - MO Center= -9.6D-01, -1.3D+00, -7.9D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 64.172376 1 Li s 131 -28.771003 7 Li s - 73 -28.360408 5 Li s 16 7.201321 1 Li py - 134 6.121502 7 Li pz 74 5.872606 5 Li px - 102 -5.707378 6 Li s 76 -4.028385 5 Li pz - 132 -3.968503 7 Li px 17 2.512805 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.272099D-02 - MO Center= 1.8D+00, -1.8D+00, 1.7D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.091643 6 Li px 105 -4.093657 6 Li pz - 131 3.729610 7 Li s 73 -2.415491 5 Li s - 74 -2.278465 5 Li px 134 2.004524 7 Li pz - 132 1.383619 7 Li px 53 1.248276 4 H s - 101 1.202835 6 Li pz 14 -1.193712 1 Li s - - Vector 35 Occ=0.000000D+00 E=-2.815170D-02 - MO Center= -9.3D-01, -1.1D+00, -6.0D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 53.270845 1 Li s 102 -39.648006 6 Li s - 73 -13.888788 5 Li s 15 10.132895 1 Li px - 103 7.701765 6 Li px 105 6.307374 6 Li pz - 17 5.928578 1 Li pz 76 -2.299899 5 Li pz - 16 2.082739 1 Li py 69 -1.893672 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.798091D-02 - MO Center= -1.3D+00, 4.1D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.748881 7 Li s 73 31.190467 5 Li s - 14 11.538342 1 Li s 17 10.857887 1 Li pz - 102 -8.889675 6 Li s 15 -7.156817 1 Li px - 132 -6.614428 7 Li px 76 6.346115 5 Li pz - 105 4.564497 6 Li pz 134 4.073619 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.452909D-02 - MO Center= 7.9D-01, -6.6D-02, 7.2D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 9.883043 1 Li s 102 8.478133 6 Li s - 131 -5.150632 7 Li s 73 -4.947099 5 Li s - 98 -4.311159 6 Li s 69 -4.088107 5 Li s - 127 -4.050687 7 Li s 103 -2.304612 6 Li px - 105 -2.263097 6 Li pz 12 2.072551 1 Li py - - Vector 38 Occ=0.000000D+00 E=-2.209027D-02 - MO Center= -9.8D-02, -7.5D-01, -1.3D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.833187 6 Li s 73 -16.425195 5 Li s - 131 -15.871816 7 Li s 14 7.274184 1 Li s - 10 -5.464903 1 Li s 103 -5.127862 6 Li px - 105 -5.043216 6 Li pz 76 -3.848921 5 Li pz - 132 -3.748599 7 Li px 33 2.884848 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.940477D-02 - MO Center= 4.9D-01, -1.7D-01, 4.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.950341 6 Li s 14 -14.942872 1 Li s - 98 6.996234 6 Li s 99 -2.973284 6 Li px - 101 -2.905666 6 Li pz 33 -2.814731 2 H s - 43 2.792513 3 H s 53 -2.796885 4 H s - 17 -2.662687 1 Li pz 73 -2.581946 5 Li s - - Vector 40 Occ=0.000000D+00 E=-1.764910D-02 - MO Center= -3.7D-01, 1.3D+00, -3.5D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.391940 7 Li s 73 18.183066 5 Li s - 17 8.122914 1 Li pz 15 -8.009626 1 Li px - 69 -6.069012 5 Li s 127 6.059446 7 Li s - 13 -4.194594 1 Li pz 11 4.096110 1 Li px - 134 3.356088 7 Li pz 74 -3.284694 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.574224D-02 - MO Center= 7.6D-01, 1.3D+00, 7.6D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.032257 1 Li s 102 -15.527642 6 Li s - 73 -12.668379 5 Li s 131 -12.506481 7 Li s - 16 5.280012 1 Li py 74 3.348715 5 Li px - 134 3.340519 7 Li pz 98 -3.038169 6 Li s - 103 2.642378 6 Li px 105 2.618768 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.698291D-03 - MO Center= -4.1D-01, -1.9D+00, -4.2D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.733089 7 Li s 73 19.624836 5 Li s - 17 10.022065 1 Li pz 15 -9.770734 1 Li px - 133 3.038376 7 Li py 75 -3.005452 5 Li py - 134 2.575176 7 Li pz 74 -2.526564 5 Li px - 33 -2.056229 2 H s 53 2.030614 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.211604D-03 - MO Center= -2.0D-01, -5.2D-01, -1.8D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.273588 1 Li s 102 -7.239006 6 Li s - 69 3.944589 5 Li s 127 3.924406 7 Li s - 10 -3.397550 1 Li s 128 1.874377 7 Li px - 72 1.829857 5 Li pz 53 -1.811272 4 H s - 33 -1.779042 2 H s 15 1.732577 1 Li px - - Vector 44 Occ=0.000000D+00 E= 7.823357D-03 - MO Center= 2.8D-01, -2.0D+00, 2.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.642820 1 Li s 73 -16.509843 5 Li s - 131 -16.265668 7 Li s 102 13.098069 6 Li s - 98 -7.817682 6 Li s 10 5.086431 1 Li s - 16 3.515055 1 Li py 76 -3.509632 5 Li pz - 132 -3.460151 7 Li px 33 3.416733 2 H s - - Vector 45 Occ=0.000000D+00 E= 1.243925D-02 - MO Center= 2.2D-01, 9.0D-01, 1.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.867109 1 Li s 102 -10.338024 6 Li s - 73 -8.782267 5 Li s 131 -8.488893 7 Li s - 10 -5.770480 1 Li s 98 3.441390 6 Li s - 15 2.844297 1 Li px 17 2.595854 1 Li pz - 69 2.309913 5 Li s 105 2.300692 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.316477D-02 - MO Center= -1.1D+00, -1.9D+00, -9.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -1.546390 1 Li pz 73 -1.476888 5 Li s - 11 1.422403 1 Li px 103 1.251807 6 Li px - 14 1.227799 1 Li s 105 -1.169841 6 Li pz - 17 1.093848 1 Li pz 128 1.013067 7 Li px - 72 -0.995797 5 Li pz 127 0.917138 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.861148D-02 - MO Center= -2.1D-01, -1.6D+00, -2.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.108840 7 Li s 73 12.969319 5 Li s - 33 -6.744548 2 H s 53 6.764430 4 H s - 17 3.068231 1 Li pz 15 -3.006223 1 Li px - 69 -2.984003 5 Li s 127 2.983982 7 Li s - 132 -2.425856 7 Li px 76 2.398384 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.052582D-02 - MO Center= -1.1D+00, -6.7D-01, -1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.023931 1 Li s 131 -8.762040 7 Li s - 73 -8.685980 5 Li s 10 -4.228273 1 Li s - 102 -4.003399 6 Li s 16 3.495764 1 Li py - 15 3.396667 1 Li px 17 3.396689 1 Li pz - 76 -2.259627 5 Li pz 132 -2.255477 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.701022D-02 - MO Center= -2.7D-01, -8.2D-01, -6.0D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.933846 7 Li s 73 -2.483512 5 Li s - 103 2.313580 6 Li px 99 -2.031769 6 Li px - 102 -1.832345 6 Li s 101 1.781731 6 Li pz - 105 -1.766892 6 Li pz 127 -1.678580 7 Li s - 14 1.443865 1 Li s 128 -1.279528 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.709025D-02 - MO Center= 5.6D-02, -1.0D+00, -1.1D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.916770 6 Li s 14 -18.480708 1 Li s - 98 -9.612731 6 Li s 105 -3.937204 6 Li pz - 103 -3.702164 6 Li px 69 3.541873 5 Li s - 127 3.297521 7 Li s 73 -3.241029 5 Li s - 15 -3.215952 1 Li px 17 -3.151567 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.306125D-02 - MO Center= -3.4D-01, -7.5D-01, -3.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.403447 6 Li s 131 -4.346836 7 Li s - 73 -3.849997 5 Li s 98 3.228477 6 Li s - 10 -2.669788 1 Li s 14 2.627170 1 Li s - 100 1.994059 6 Li py 43 1.825450 3 H s - 53 1.819786 4 H s 33 1.778638 2 H s - - Vector 52 Occ=0.000000D+00 E= 3.882079D-02 - MO Center= -6.2D-01, -4.7D-01, -6.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.492649 5 Li s 131 -30.172296 7 Li s - 17 10.325707 1 Li pz 15 -10.197895 1 Li px - 69 -4.478596 5 Li s 127 4.481510 7 Li s - 74 -4.125049 5 Li px 134 4.136050 7 Li pz - 76 4.107981 5 Li pz 132 -4.024655 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.127322D-02 - MO Center= -5.6D-01, -2.1D+00, -5.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.329251 1 Li s 131 -14.291054 7 Li s - 73 -13.830384 5 Li s 102 -13.433609 6 Li s - 33 4.402676 2 H s 53 4.375681 4 H s - 10 -3.719160 1 Li s 16 3.429731 1 Li py - 98 -3.411945 6 Li s 17 3.044158 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.161985D-02 - MO Center= -3.9D-01, -1.7D+00, -3.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.249331 1 Li s 73 -11.384647 5 Li s - 131 -11.378402 7 Li s 10 -10.192732 1 Li s - 53 -5.221004 4 H s 33 -5.192748 2 H s - 69 4.792630 5 Li s 127 4.769574 7 Li s - 98 3.972882 6 Li s 102 -2.753358 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.250490D-02 - MO Center= -8.9D-01, -7.0D-01, -8.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.553075 1 Li s 102 -5.835494 6 Li s - 98 4.393129 6 Li s 131 4.282209 7 Li s - 73 3.632291 5 Li s 127 -3.434523 7 Li s - 12 3.246768 1 Li py 69 -3.217351 5 Li s - 53 -2.895997 4 H s 33 -2.727169 2 H s - - Vector 56 Occ=0.000000D+00 E= 5.725679D-02 - MO Center= 9.5D-02, -5.2D-01, 7.7D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.482094 5 Li s 131 -11.279776 7 Li s - 33 -4.592135 2 H s 53 4.386192 4 H s - 69 -4.368271 5 Li s 127 4.211348 7 Li s - 17 2.981164 1 Li pz 15 -2.905984 1 Li px - 76 2.456264 5 Li pz 132 -2.406853 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.506671D-02 - MO Center= -6.5D-01, -1.4D+00, -6.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.576001 1 Li s 33 -7.161255 2 H s - 53 -7.169748 4 H s 102 -6.404044 6 Li s - 10 5.411719 1 Li s 11 2.663796 1 Li px - 13 2.537602 1 Li pz 127 2.035622 7 Li s - 69 1.966069 5 Li s 94 1.286201 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.961393D-02 - MO Center= -8.6D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.610932 5 Li s 131 -6.444139 7 Li s - 69 -5.503749 5 Li s 127 5.481630 7 Li s - 13 -3.971329 1 Li pz 11 3.840516 1 Li px - 17 3.316259 1 Li pz 15 -3.255145 1 Li px - 130 -1.961154 7 Li pz 70 1.927740 5 Li px - - Vector 59 Occ=0.000000D+00 E= 8.076964D-02 - MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.076952 6 Li s 14 -8.414934 1 Li s - 150 -5.259716 8 H s 43 5.140970 3 H s - 73 -4.322433 5 Li s 131 -4.200147 7 Li s - 42 -2.736853 3 H s 103 -2.714849 6 Li px - 149 2.717152 8 H s 105 -2.699127 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.259523D-02 - MO Center= 2.1D-01, -8.0D-01, 1.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.502384 1 Li s 98 -6.663406 6 Li s - 10 4.970147 1 Li s 131 -4.810421 7 Li s - 73 -4.732406 5 Li s 53 3.052958 4 H s - 33 3.010971 2 H s 69 -2.899795 5 Li s - 127 -2.800194 7 Li s 99 2.074640 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.125479D-01 - MO Center= -6.2D-01, -6.0D-01, -6.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.747835 7 Li s 73 1.719705 5 Li s - 53 -1.025486 4 H s 33 0.983253 2 H s - 52 0.963993 4 H s 32 -0.955539 2 H s - 13 -0.748518 1 Li pz 11 0.729037 1 Li px - 15 -0.643985 1 Li px 17 0.635921 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.190208D-01 - MO Center= -2.1D-01, -1.0D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.351406 1 Li s 102 -2.995945 6 Li s - 33 2.446214 2 H s 53 2.438962 4 H s - 69 -1.232035 5 Li s 127 -1.231763 7 Li s - 94 -0.995134 6 Li s 15 0.817853 1 Li px - 17 0.805156 1 Li pz 68 -0.720982 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.268869D-01 - MO Center= -1.7D-02, -1.0D+00, -2.1D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.850645 2 H s 53 -4.850739 4 H s - 13 -1.380166 1 Li pz 11 1.358201 1 Li px - 32 -0.773722 2 H s 52 0.758091 4 H s - 65 0.578974 5 Li s 116 0.569866 6 Li dyz - 123 -0.569762 7 Li s 113 -0.562364 6 Li dxy - - Vector 64 Occ=0.000000D+00 E= 1.445512D-01 - MO Center= -5.6D-01, -9.1D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.380714 1 Li s 98 -1.824988 6 Li s - 33 1.679711 2 H s 53 1.656074 4 H s - 69 -1.466892 5 Li s 127 -1.455001 7 Li s - 6 -0.852156 1 Li s 99 0.705012 6 Li px - 14 -0.699525 1 Li s 101 0.692585 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.582999D-01 - MO Center= -6.9D-01, -6.1D-01, -6.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.722373 5 Li s 131 -3.691748 7 Li s - 33 -2.934718 2 H s 53 2.919032 4 H s - 17 1.673192 1 Li pz 15 -1.647986 1 Li px - 69 -0.898262 5 Li s 127 0.884357 7 Li s - 85 -0.871523 5 Li dxz 143 0.869733 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.687128D-01 - MO Center= -4.8D-01, -7.2D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.014344 1 Li s 98 -3.723362 6 Li s - 33 2.697009 2 H s 53 2.709414 4 H s - 69 -1.931290 5 Li s 127 -1.932321 7 Li s - 102 1.324339 6 Li s 12 1.279594 1 Li py - 84 1.088244 5 Li dxy 145 1.070648 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.737556D-01 - MO Center= 1.4D-01, -9.4D-01, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.963073 7 Li s 73 0.929720 5 Li s - 116 -0.916582 6 Li dyz 113 0.900836 6 Li dxy - 142 0.854123 7 Li dxy 87 -0.836219 5 Li dyz - 145 0.658509 7 Li dyz 84 -0.645723 5 Li dxy - 11 0.587804 1 Li px 13 -0.583044 1 Li pz - - Vector 68 Occ=0.000000D+00 E= 1.995160D-01 - MO Center= -2.1D-02, -8.5D-01, -2.4D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.692189 6 Li s 10 3.550871 1 Li s - 98 -2.836212 6 Li s 33 1.917543 2 H s - 53 1.915419 4 H s 14 -1.840872 1 Li s - 73 -1.356681 5 Li s 131 -1.325753 7 Li s - 69 -1.181519 5 Li s 127 -1.152230 7 Li s - - Vector 69 Occ=0.000000D+00 E= 2.096539D-01 - MO Center= 3.9D-02, -1.3D+00, 4.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.990650 1 Li s 33 4.083359 2 H s - 53 4.066525 4 H s 69 -2.844643 5 Li s - 127 -2.843115 7 Li s 73 -2.416799 5 Li s - 131 -2.401849 7 Li s 98 -2.040937 6 Li s - 10 1.681946 1 Li s 102 -1.560415 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.208169D-01 - MO Center= 2.8D-01, -1.1D+00, 2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.382069 6 Li s 14 -4.583996 1 Li s - 131 2.724844 7 Li s 73 2.421475 5 Li s - 53 -2.341753 4 H s 33 -2.002857 2 H s - 10 1.807362 1 Li s 69 -1.798436 5 Li s - 127 -1.701587 7 Li s 101 -1.489758 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.220731D-01 - MO Center= -4.5D-01, -1.2D+00, -4.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.369123 2 H s 73 -2.298882 5 Li s - 53 -2.207448 4 H s 131 2.020769 7 Li s - 15 1.522318 1 Li px 17 -1.477858 1 Li pz - 127 1.263241 7 Li s 69 -1.049919 5 Li s - 84 -1.000230 5 Li dxy 145 0.995838 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.447064D-01 - MO Center= -1.6D-01, -1.2D+00, -1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.292223 2 H s 53 -3.126737 4 H s - 73 -2.229484 5 Li s 131 2.136788 7 Li s - 32 2.075471 2 H s 52 -2.034231 4 H s - 69 1.937760 5 Li s 127 -1.916124 7 Li s - 9 -1.069367 1 Li pz 7 1.033750 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.465030D-01 - MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.920193 6 Li s 53 -4.493958 4 H s - 33 -4.412604 2 H s 14 -3.590309 1 Li s - 6 1.863590 1 Li s 99 -1.280857 6 Li px - 102 1.267144 6 Li s 101 -1.249747 6 Li pz - 131 1.081580 7 Li s 7 1.006932 1 Li px - - Vector 74 Occ=0.000000D+00 E= 2.603033D-01 - MO Center= -7.5D-01, -1.1D+00, -7.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.234795 1 Li dxx 29 -1.234385 1 Li dzz - 52 -1.111255 4 H s 32 1.080900 2 H s - 127 0.981828 7 Li s 69 -0.965905 5 Li s - 33 -0.659534 2 H s 128 0.645442 7 Li px - 72 -0.637284 5 Li pz 53 0.628885 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.764494D-01 - MO Center= -5.1D-01, -8.3D-01, -5.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.160910 1 Li s 102 -4.563252 6 Li s - 10 2.472537 1 Li s 73 -2.275899 5 Li s - 131 -2.272643 7 Li s 33 -2.045979 2 H s - 53 -2.043758 4 H s 25 1.153128 1 Li dxy - 28 1.147043 1 Li dyz 12 1.061897 1 Li py - - Vector 76 Occ=0.000000D+00 E= 2.862809D-01 - MO Center= 2.0D-01, -9.5D-01, 1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.606181 1 Li s 53 4.521840 4 H s - 131 -4.540527 7 Li s 33 4.479658 2 H s - 73 -4.444074 5 Li s 32 4.089852 2 H s - 52 4.101240 4 H s 94 -4.021850 6 Li s - 10 -3.362213 1 Li s 95 2.616195 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.109745D-01 - MO Center= 6.8D-02, -1.1D+00, 7.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.945406 1 Li s 102 -8.521738 6 Li s - 10 -6.520150 1 Li s 94 3.951027 6 Li s - 98 3.712084 6 Li s 6 -3.533905 1 Li s - 7 -3.103370 1 Li px 9 -3.069444 1 Li pz - 95 -3.036495 6 Li px 97 -2.867445 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.143021D-01 - MO Center= -9.4D-02, -1.1D+00, -1.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.298935 5 Li s 131 -7.158273 7 Li s - 33 -5.553586 2 H s 53 5.543192 4 H s - 32 -5.151094 2 H s 52 5.154964 4 H s - 65 -3.071048 5 Li s 68 -3.028951 5 Li pz - 97 2.983391 6 Li pz 123 2.943995 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.434644D-01 - MO Center= 1.3D-01, -5.7D-01, 1.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.598189 6 Li s 131 -3.059846 7 Li s - 73 -2.996196 5 Li s 26 2.915069 1 Li dxz - 123 2.859201 7 Li s 65 2.830847 5 Li s - 94 -2.663957 6 Li s 10 -2.524280 1 Li s - 127 2.216296 7 Li s 69 2.184750 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.542118D-01 - MO Center= 2.7D-02, 1.8D+00, 5.1D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.088715 1 Li s 73 -3.993968 5 Li s - 131 -3.949099 7 Li s 6 -2.756484 1 Li s - 102 -2.663139 6 Li s 10 -1.865096 1 Li s - 98 1.724035 6 Li s 33 -1.629105 2 H s - 127 1.614181 7 Li s 53 -1.587337 4 H s - - Vector 81 Occ=0.000000D+00 E= 3.606464D-01 - MO Center= -5.6D-01, -5.5D-01, -6.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.711272 5 Li s 131 -8.650507 7 Li s - 9 -2.945006 1 Li pz 7 2.863617 1 Li px - 17 2.852642 1 Li pz 15 -2.800566 1 Li px - 65 -2.451453 5 Li s 123 2.394158 7 Li s - 28 -2.042596 1 Li dyz 66 2.048269 5 Li px - - Vector 82 Occ=0.000000D+00 E= 3.657717D-01 - MO Center= -3.0D-01, 1.6D-01, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.308656 1 Li s 6 1.943202 1 Li s - 14 -1.743675 1 Li s 98 -1.698944 6 Li s - 123 1.705386 7 Li s 65 1.600513 5 Li s - 102 1.551018 6 Li s 27 -1.146970 1 Li dyy - 33 0.984578 2 H s 53 0.973990 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.684745D-01 - MO Center= -6.5D-01, -7.8D-01, -5.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.203958 7 Li s 73 5.137784 5 Li s - 33 1.235934 2 H s 17 1.218575 1 Li pz - 53 -1.217622 4 H s 15 -1.210588 1 Li px - 123 1.051928 7 Li s 9 -0.976199 1 Li pz - 7 0.959174 1 Li px 132 -0.957984 7 Li px - - Vector 84 Occ=0.000000D+00 E= 3.817816D-01 - MO Center= -3.1D-01, -8.8D-01, -1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.945419 1 Li s 102 -4.066996 6 Li s - 73 -3.339370 5 Li s 131 -3.235229 7 Li s - 32 1.750240 2 H s 52 1.671947 4 H s - 98 -1.176704 6 Li s 16 1.135074 1 Li py - 94 -1.054433 6 Li s 124 -0.996708 7 Li px - - Vector 85 Occ=0.000000D+00 E= 3.840483D-01 - MO Center= 1.6D-01, -9.1D-01, 2.4D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.158108 7 Li s 33 -0.896160 2 H s - 53 0.899016 4 H s 73 -0.844928 5 Li s - 66 0.644945 5 Li px 126 -0.577422 7 Li pz - 52 -0.574311 4 H s 7 0.566485 1 Li px - 51 0.564868 4 H s 9 -0.530009 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.926998D-01 - MO Center= -2.5D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.432360 5 Li s 131 -1.920090 7 Li s - 9 1.577070 1 Li pz 7 -1.352544 1 Li px - 123 1.273167 7 Li s 146 -1.274444 7 Li dzz - 65 -1.248979 5 Li s 66 -1.200264 5 Li px - 83 1.203480 5 Li dxx 126 1.175416 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.936340D-01 - MO Center= -3.6D-01, -1.2D+00, -4.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.549069 1 Li s 131 -3.110812 7 Li s - 73 -2.742646 5 Li s 94 -2.491205 6 Li s - 53 -1.965710 4 H s 33 -1.939262 2 H s - 117 1.789741 6 Li dzz 112 1.768902 6 Li dxx - 115 1.707429 6 Li dyy 7 -1.351731 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.014522D-01 - MO Center= -2.7D-01, -5.9D-01, -2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.942632 2 H s 53 2.949314 4 H s - 98 -1.966492 6 Li s 26 1.158301 1 Li dxz - 95 1.083259 6 Li px 6 1.067306 1 Li s - 97 1.065983 6 Li pz 67 1.054274 5 Li py - 125 1.041944 7 Li py 7 1.025508 1 Li px - - Vector 89 Occ=0.000000D+00 E= 4.077014D-01 - MO Center= 2.8D-01, -9.7D-01, 2.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.672282 1 Li s 102 -4.000495 6 Li s - 10 -1.369991 1 Li s 96 1.324583 6 Li py - 73 -1.242987 5 Li s 131 -1.241234 7 Li s - 6 -1.121066 1 Li s 92 -0.971319 6 Li py - 100 -0.921478 6 Li py 15 0.915876 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.196237D-01 - MO Center= -8.2D-01, -9.4D-01, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.795472 1 Li pz 7 2.764427 1 Li px - 33 -2.296783 2 H s 53 2.274052 4 H s - 131 1.995668 7 Li s 73 -1.970572 5 Li s - 146 1.938860 7 Li dzz 83 -1.924094 5 Li dxx - 13 1.748818 1 Li pz 66 1.749796 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.256523D-01 - MO Center= -8.2D-02, -1.4D+00, -8.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.210576 1 Li s 26 -4.252735 1 Li dxz - 7 -3.207713 1 Li px 9 -3.157020 1 Li pz - 95 -3.067199 6 Li px 97 -3.001063 6 Li pz - 114 2.672690 6 Li dxz 112 2.600154 6 Li dxx - 73 -2.538048 5 Li s 117 2.548402 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.468389D-01 - MO Center= -7.4D-01, -1.7D+00, -7.2D-01, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.837615 1 Li s 131 -3.142404 7 Li s - 73 -3.092305 5 Li s 32 -2.633845 2 H s - 52 -2.418109 4 H s 102 -2.360384 6 Li s - 8 -1.874066 1 Li py 6 -1.635759 1 Li s - 9 1.265612 1 Li pz 26 1.259348 1 Li dxz - - Vector 93 Occ=0.000000D+00 E= 4.532045D-01 - MO Center= 1.3D-02, -8.9D-01, -1.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.119059 2 H s 52 -4.029373 4 H s - 9 -3.632388 1 Li pz 7 3.601953 1 Li px - 95 2.400332 6 Li px 97 -2.351079 6 Li pz - 127 -1.886238 7 Li s 69 1.859067 5 Li s - 13 1.627260 1 Li pz 65 1.624156 5 Li s - - Vector 94 Occ=0.000000D+00 E= 4.616201D-01 - MO Center= -4.4D-01, -1.2D+00, -4.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.873984 4 H s 32 4.613965 2 H s - 124 -1.972619 7 Li px 53 1.960153 4 H s - 68 -1.969941 5 Li pz 33 1.917872 2 H s - 98 -1.857979 6 Li s 97 1.738478 6 Li pz - 141 -1.701750 7 Li dxx 117 -1.693270 6 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.712723D-01 - MO Center= 3.9D-01, 3.0D+00, 4.0D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.071256 7 Li s 73 2.058998 5 Li s - 52 -1.604959 4 H s 32 1.510052 2 H s - 7 1.491109 1 Li px 9 -1.494424 1 Li pz - 127 1.325405 7 Li s 69 -1.298757 5 Li s - 97 -0.778798 6 Li pz 95 0.747977 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.758980D-01 - MO Center= -3.6D-01, -8.6D-02, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.683542 1 Li dxx 29 3.701885 1 Li dzz - 6 -2.664443 1 Li s 27 2.172648 1 Li dyy - 10 -2.070117 1 Li s 7 1.881889 1 Li px - 9 1.876846 1 Li pz 95 1.821565 6 Li px - 97 1.819858 6 Li pz 98 1.708285 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.960202D-01 - MO Center= -8.7D-02, -1.3D+00, -7.5D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.721618 2 H s 52 -4.643083 4 H s - 68 2.025371 5 Li pz 124 -2.027278 7 Li px - 88 1.762540 5 Li dzz 141 -1.771205 7 Li dxx - 33 -1.460044 2 H s 53 1.424792 4 H s - 131 1.328396 7 Li s 73 -1.271812 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.117328D-01 - MO Center= 1.2D-01, 1.6D+00, 1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.566064 6 Li s 33 -2.904551 2 H s - 53 -2.908695 4 H s 29 -2.357876 1 Li dzz - 24 -2.344490 1 Li dxx 102 -1.945778 6 Li s - 8 -1.658673 1 Li py 52 1.502204 4 H s - 73 1.482991 5 Li s 32 1.461877 2 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782078D+00 - MO Center= -2.8D+00, -4.0D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586869 7 Li s 119 0.437438 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781824D+00 - MO Center= 1.3D+00, -3.9D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586865 5 Li s 61 0.437443 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772296D+00 - MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587248 6 Li s 90 0.435516 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749421D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587222 1 Li s 2 0.433692 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.541413D-01 - MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246458 3 H s 148 0.245862 8 H s - 42 0.191236 3 H s 149 0.187812 8 H s - 40 0.182643 3 H s 147 0.182482 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.867263D-01 - MO Center= 9.1D-02, -1.3D+00, 7.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.291421 2 H s 52 0.291968 4 H s - 94 0.190870 6 Li s 6 0.180568 1 Li s - 31 0.167965 2 H s 51 0.168376 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.579037D-01 - MO Center= 8.3D-02, -1.3D+00, 7.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.324129 2 H s 52 -0.323209 4 H s - 31 0.188867 2 H s 51 -0.188569 4 H s - 65 -0.160728 5 Li s 123 0.160466 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.593962D-01 - MO Center= -1.1D+00, -2.5D-02, -1.1D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.427309 5 Li s 123 0.426019 7 Li s - 69 0.406123 5 Li s 127 0.402803 7 Li s - 102 -0.267884 6 Li s 14 0.263809 1 Li s - 98 -0.196952 6 Li s 68 -0.176628 5 Li pz - 124 -0.175743 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.554510D-01 - MO Center= -9.8D-01, 6.8D-02, -9.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.492465 5 Li s 131 -0.492779 7 Li s - 123 -0.428832 7 Li s 65 0.426443 5 Li s - 69 0.392911 5 Li s 127 -0.393138 7 Li s - 33 0.202044 2 H s 53 -0.202123 4 H s - 68 -0.198614 5 Li pz 124 0.198975 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.453823D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.688986 6 Li s 102 0.360435 6 Li s - 94 0.311613 6 Li s 33 -0.166964 2 H s - 53 -0.167660 4 H s 6 -0.166044 1 Li s - 95 0.156448 6 Li px 97 0.153330 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.286298D-01 - MO Center= -7.9D-01, -2.3D+00, -7.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.225142 1 Li s 10 0.664074 1 Li s - 102 -0.423515 6 Li s 73 -0.360255 5 Li s - 131 -0.357267 7 Li s 33 -0.315454 2 H s - 53 -0.316515 4 H s 98 0.229917 6 Li s - 6 0.213617 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.152459D-01 - MO Center= -5.0D-01, -7.2D-01, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.508309 1 Li s 70 0.256197 5 Li px - 130 0.254301 7 Li pz 100 -0.208010 6 Li py - 71 -0.172061 5 Li py 129 -0.171318 7 Li py - 99 -0.164853 6 Li px 101 -0.162880 6 Li pz - 6 -0.158030 1 Li s 73 -0.154238 5 Li s - - Vector 13 Occ=0.000000D+00 E=-1.069927D-01 - MO Center= -1.2D-01, -4.7D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.633655 5 Li s 131 -1.636481 7 Li s - 17 0.588725 1 Li pz 33 0.589012 2 H s - 53 -0.591139 4 H s 15 -0.577863 1 Li px - 101 -0.328784 6 Li pz 99 0.322063 6 Li px - 72 0.287408 5 Li pz 128 -0.288153 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.969674D-02 - MO Center= -2.2D-01, -1.3D+00, -2.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.440806 5 Li py 129 -0.440919 7 Li py - 33 -0.372095 2 H s 53 0.372165 4 H s - 101 0.316755 6 Li pz 99 -0.314854 6 Li px - 70 -0.229716 5 Li px 130 0.228950 7 Li pz - 73 -0.190321 5 Li s 131 0.182946 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.670382D-02 - MO Center= 6.5D-01, -4.7D-01, 6.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.132275 6 Li s 14 -1.486890 1 Li s - 43 -0.845059 3 H s 100 0.751140 6 Li py - 150 0.746695 8 H s 103 -0.348945 6 Li px - 105 -0.340760 6 Li pz 104 0.317841 6 Li py - 15 -0.275790 1 Li px 17 -0.266470 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.786303D-02 - MO Center= -1.7D-01, -3.5D-01, -1.6D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.701742 6 Li s 14 -1.521923 1 Li s - 33 -0.638063 2 H s 53 -0.637087 4 H s - 12 -0.560829 1 Li py 72 0.463637 5 Li pz - 128 0.461708 7 Li px 103 -0.409785 6 Li px - 105 -0.402092 6 Li pz 69 0.398883 5 Li s - - Vector 17 Occ=0.000000D+00 E=-7.459354D-02 - MO Center= 4.8D-01, -1.1D+00, 4.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.110671 2 H s 53 -1.110833 4 H s - 131 -0.960823 7 Li s 73 0.952585 5 Li s - 101 -0.861541 6 Li pz 99 0.843308 6 Li px - 70 -0.483693 5 Li px 130 0.483217 7 Li pz - 134 0.367186 7 Li pz 74 -0.365030 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.349974D-02 - MO Center= 3.8D-01, -7.2D-01, 3.6D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.199209 6 Li s 73 -2.032947 5 Li s - 131 -1.999729 7 Li s 150 1.199800 8 H s - 43 -1.023848 3 H s 10 1.014505 1 Li s - 69 -0.902698 5 Li s 127 -0.900158 7 Li s - 104 0.705718 6 Li py 72 -0.628543 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.893942D-02 - MO Center= 1.0D+00, 1.3D+00, 1.0D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.200474 1 Li s 102 -5.263708 6 Li s - 73 -3.022738 5 Li s 131 -2.988096 7 Li s - 10 0.878122 1 Li s 16 0.798409 1 Li py - 103 0.787744 6 Li px 150 -0.780993 8 H s - 105 0.776861 6 Li pz 98 0.714397 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.561599D-02 - MO Center= -1.2D-01, 8.6D-01, -1.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.289933 6 Li s 73 -5.367541 5 Li s - 131 -5.316973 7 Li s 14 2.321372 1 Li s - 43 -1.730155 3 H s 98 1.377357 6 Li s - 150 1.341308 8 H s 105 -1.156420 6 Li pz - 103 -1.147322 6 Li px 76 -1.114868 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.291245D-02 - MO Center= -7.3D-01, -3.1D+00, -7.4D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.255443 1 Li s 102 -2.415027 6 Li s - 10 -1.263568 1 Li s 15 1.147947 1 Li px - 33 -1.137799 2 H s 53 -1.138701 4 H s - 17 1.114075 1 Li pz 98 0.694460 6 Li s - 11 0.533413 1 Li px 13 0.521578 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.078694D-02 - MO Center= 3.4D-01, 2.2D-01, 3.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.942788 7 Li s 73 2.758368 5 Li s - 103 -1.293603 6 Li px 105 1.285354 6 Li pz - 132 -1.248367 7 Li px 76 1.209531 5 Li pz - 101 0.957059 6 Li pz 99 -0.947549 6 Li px - 17 -0.909657 1 Li pz 15 0.874661 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.329986D-02 - MO Center= -1.2D+00, -1.4D-01, -1.3D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.387361 1 Li s 73 -3.331919 5 Li s - 131 -3.290352 7 Li s 102 1.962982 6 Li s - 134 1.176180 7 Li pz 74 1.170123 5 Li px - 98 1.175596 6 Li s 10 1.079006 1 Li s - 16 1.011275 1 Li py 76 -0.890086 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.221287D-02 - MO Center= 2.7D+00, -1.1D+00, 2.7D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.654037 1 Li s 102 -13.403847 6 Li s - 10 3.184620 1 Li s 103 3.012412 6 Li px - 105 2.958104 6 Li pz 98 -2.838613 6 Li s - 15 2.052225 1 Li px 17 2.027979 1 Li pz - 150 -1.494453 8 H s 43 1.445942 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.085839D-02 - MO Center= -1.8D+00, 6.9D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.039519 5 Li pz 132 -1.031206 7 Li px - 73 0.866315 5 Li s 131 -0.855968 7 Li s - 72 0.754100 5 Li pz 128 -0.750810 7 Li px - 69 0.660544 5 Li s 127 -0.652124 7 Li s - 53 -0.591211 4 H s 33 0.572498 2 H s - - Vector 26 Occ=0.000000D+00 E=-4.717145D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.165701 1 Li s 102 -8.465058 6 Li s - 10 2.937811 1 Li s 131 -2.344796 7 Li s - 73 -2.302516 5 Li s 15 2.057521 1 Li px - 17 2.063202 1 Li pz 16 1.493264 1 Li py - 11 1.006362 1 Li px 13 0.998063 1 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.599555D-02 - MO Center= -1.2D+00, -2.5D+00, -1.1D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.713939 5 Li s 131 -4.702962 7 Li s - 15 -3.126642 1 Li px 17 3.139576 1 Li pz - 105 -0.837047 6 Li pz 103 0.788407 6 Li px - 74 -0.553573 5 Li px 134 0.554163 7 Li pz - 76 0.484462 5 Li pz 132 -0.478551 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.254115D-02 - MO Center= 6.3D-01, -1.6D+00, 6.2D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.163779 1 Li pz 15 2.116622 1 Li px - 103 -1.375798 6 Li px 105 1.346394 6 Li pz - 133 -1.135272 7 Li py 75 1.112632 5 Li py - 132 -1.017241 7 Li px 76 0.983456 5 Li pz - 127 0.491405 7 Li s 69 -0.487922 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.995763D-02 - MO Center= 9.5D-02, -1.3D+00, 6.9D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.161421 1 Li s 131 -7.586913 7 Li s - 73 -7.464155 5 Li s 16 4.091564 1 Li py - 102 -2.589514 6 Li s 104 1.630119 6 Li py - 17 1.415549 1 Li pz 15 1.308879 1 Li px - 76 -1.256780 5 Li pz 132 -1.221197 7 Li px - - Vector 30 Occ=0.000000D+00 E=-3.891386D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.776419 1 Li s 73 -9.553113 5 Li s - 131 -9.560461 7 Li s 102 6.778543 6 Li s - 16 3.800230 1 Li py 76 -2.323528 5 Li pz - 132 -2.310027 7 Li px 103 -1.170814 6 Li px - 105 -1.166756 6 Li pz 17 1.122868 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.178828D-02 - MO Center= -1.4D-01, -2.2D+00, -1.6D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 42.446035 5 Li s 131 -38.683750 7 Li s - 15 -15.891774 1 Li px 17 15.284712 1 Li pz - 74 -5.583744 5 Li px 75 -5.511498 5 Li py - 134 5.288844 7 Li pz 76 5.178042 5 Li pz - 133 5.145473 7 Li py 132 -4.113047 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.169845D-02 - MO Center= 2.3D-01, -1.3D+00, 2.9D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.163366 1 Li s 131 -21.672989 7 Li s - 73 -12.827607 5 Li s 17 5.365609 1 Li pz - 132 -5.193609 7 Li px 76 -4.191431 5 Li pz - 104 2.987778 6 Li py 134 2.367524 7 Li pz - 133 2.105831 7 Li py 15 2.020487 1 Li px - - Vector 33 Occ=0.000000D+00 E=-2.788641D-02 - MO Center= -1.0D+00, -8.8D-01, -1.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.042036 1 Li s 73 -22.436418 5 Li s - 131 -22.424276 7 Li s 16 5.461427 1 Li py - 74 5.194707 5 Li px 134 5.207096 7 Li pz - 76 -2.627385 5 Li pz 132 -2.570926 7 Li px - 75 2.260831 5 Li py 133 2.241757 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.716264D-02 - MO Center= 3.4D-02, -5.5D-01, 9.2D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.810597 7 Li s 73 4.653295 5 Li s - 17 4.255717 1 Li pz 15 -4.219176 1 Li px - 105 -4.002390 6 Li pz 103 3.906685 6 Li px - 134 3.610907 7 Li pz 74 -3.568015 5 Li px - 69 1.064768 5 Li s 127 -1.060173 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.412217D-02 - MO Center= 1.5D+00, -1.2D+00, 1.5D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -47.581770 6 Li s 14 44.175518 1 Li s - 103 8.896457 6 Li px 105 8.729672 6 Li pz - 15 7.579911 1 Li px 17 7.574015 1 Li pz - 98 1.979686 6 Li s 150 1.796307 8 H s - 73 1.783921 5 Li s 131 1.671409 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.276079D-02 - MO Center= -1.5D+00, 2.9D-01, -1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.670843 5 Li s 131 -18.199864 7 Li s - 76 5.212595 5 Li pz 132 -5.095452 7 Li px - 17 3.022932 1 Li pz 15 -2.961351 1 Li px - 33 -2.570562 2 H s 53 2.544130 4 H s - 105 2.454315 6 Li pz 134 2.331661 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.129835D-02 - MO Center= -2.9D-01, -6.7D-01, -3.5D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.954085 1 Li s 10 8.627519 1 Li s - 131 -8.441176 7 Li s 73 -8.318668 5 Li s - 69 -4.568140 5 Li s 127 -4.536954 7 Li s - 12 2.713677 1 Li py 98 -2.660954 6 Li s - 130 2.004111 7 Li pz 16 1.967960 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.828027D-02 - MO Center= -7.5D-01, -8.4D-01, -7.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.938685 1 Li s 102 -18.122603 6 Li s - 98 -6.577706 6 Li s 131 -6.183578 7 Li s - 73 -5.653768 5 Li s 17 4.292018 1 Li pz - 15 4.177714 1 Li px 33 4.045554 2 H s - 53 4.040213 4 H s 16 3.224109 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.627962D-02 - MO Center= -4.6D-01, 7.6D-01, -4.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.096191 5 Li s 131 -22.495328 7 Li s - 17 10.551072 1 Li pz 15 -10.467897 1 Li px - 69 -5.699373 5 Li s 127 5.711338 7 Li s - 11 4.124964 1 Li px 134 4.066079 7 Li pz - 74 -4.038618 5 Li px 13 -3.967706 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.524392D-02 - MO Center= -1.3D+00, -4.5D-02, -1.4D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.054616 6 Li s 131 -8.745013 7 Li s - 10 -8.046249 1 Li s 73 -7.371156 5 Li s - 14 -4.852861 1 Li s 98 4.801412 6 Li s - 103 -3.551004 6 Li px 105 -3.525279 6 Li pz - 13 -3.028143 1 Li pz 11 -2.753685 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.299323D-02 - MO Center= 2.8D-01, 1.1D+00, 2.9D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.602178 1 Li s 73 -18.472606 5 Li s - 131 -18.270297 7 Li s 16 6.633606 1 Li py - 102 -5.325715 6 Li s 74 4.288530 5 Li px - 134 4.293703 7 Li pz 98 -3.786149 6 Li s - 10 2.977852 1 Li s 76 -2.719153 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 1.031565D-03 - MO Center= 1.5D-01, -1.4D+00, 1.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.601038 6 Li s 73 -7.737079 5 Li s - 131 -7.663265 7 Li s 14 5.577742 1 Li s - 10 5.474654 1 Li s 69 -5.400678 5 Li s - 127 -5.367837 7 Li s 98 -5.194972 6 Li s - 33 2.854814 2 H s 53 2.854309 4 H s - - Vector 43 Occ=0.000000D+00 E= 2.651351D-03 - MO Center= -2.7D-01, 5.5D-01, -3.0D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.235947 1 Li s 73 -6.889468 5 Li s - 131 -6.472287 7 Li s 69 1.429423 5 Li s - 127 1.389487 7 Li s 76 -1.230716 5 Li pz - 74 1.178036 5 Li px 132 -1.170754 7 Li px - 134 1.135205 7 Li pz 10 -0.961174 1 Li s - - Vector 44 Occ=0.000000D+00 E= 4.595575D-03 - MO Center= -4.3D-01, -2.5D+00, -4.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.690108 7 Li s 73 20.464218 5 Li s - 17 9.946466 1 Li pz 15 -9.759278 1 Li px - 134 2.676016 7 Li pz 74 -2.600928 5 Li px - 75 -2.563688 5 Li py 133 2.571447 7 Li py - 53 2.492872 4 H s 33 -2.455935 2 H s - - Vector 45 Occ=0.000000D+00 E= 8.014999D-03 - MO Center= -5.0D-01, -4.6D-01, -7.0D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.030976 1 Li s 131 -10.399272 7 Li s - 102 -8.440721 6 Li s 73 -7.754128 5 Li s - 17 3.443262 1 Li pz 15 2.666644 1 Li px - 132 -2.509887 7 Li px 76 -2.223154 5 Li pz - 134 1.618934 7 Li pz 133 1.539478 7 Li py - - Vector 46 Occ=0.000000D+00 E= 8.210335D-03 - MO Center= -1.0D+00, -1.5D+00, -7.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.558877 5 Li s 131 -13.416117 7 Li s - 15 -5.078943 1 Li px 17 4.569936 1 Li pz - 33 -3.503500 2 H s 53 3.424335 4 H s - 14 -2.761208 1 Li s 75 -2.614149 5 Li py - 133 2.314524 7 Li py 76 1.857987 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.618419D-02 - MO Center= -6.2D-01, -4.1D-01, -5.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.312875 5 Li s 131 -19.187971 7 Li s - 17 5.311342 1 Li pz 15 -5.196961 1 Li px - 33 -4.337504 2 H s 53 4.332554 4 H s - 76 3.200465 5 Li pz 132 -3.147804 7 Li px - 134 2.928033 7 Li pz 74 -2.890119 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.733241D-02 - MO Center= 5.4D-01, -1.7D+00, 5.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.035921 6 Li s 131 -15.305938 7 Li s - 73 -14.806044 5 Li s 14 8.797883 1 Li s - 98 -8.214340 6 Li s 132 -3.642847 7 Li px - 76 -3.581436 5 Li pz 103 -3.427821 6 Li px - 105 -3.336772 6 Li pz 16 3.014240 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.330853D-02 - MO Center= -1.1D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.864193 1 Li s 102 -21.282477 6 Li s - 15 4.528938 1 Li px 17 4.498007 1 Li pz - 103 3.767183 6 Li px 105 3.686255 6 Li pz - 98 3.505920 6 Li s 10 -3.454721 1 Li s - 16 2.102102 1 Li py 127 -1.526127 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.773838D-02 - MO Center= -7.0D-01, -5.1D-01, -6.3D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.240423 7 Li s 73 8.144090 5 Li s - 17 4.343140 1 Li pz 15 -4.283901 1 Li px - 33 3.090913 2 H s 53 -3.068567 4 H s - 134 2.514334 7 Li pz 74 -2.484013 5 Li px - 128 -1.647820 7 Li px 72 1.574816 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.908985D-02 - MO Center= 5.4D-03, -1.2D+00, 2.3D-04, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.614699 5 Li s 131 -30.677260 7 Li s - 17 9.834793 1 Li pz 15 -9.677801 1 Li px - 76 4.632148 5 Li pz 132 -4.586211 7 Li px - 69 -4.408187 5 Li s 127 4.307486 7 Li s - 53 -3.889357 4 H s 33 3.842477 2 H s - - Vector 52 Occ=0.000000D+00 E= 3.146313D-02 - MO Center= 5.4D-01, -1.1D+00, 5.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.356040 1 Li s 98 -6.925752 6 Li s - 102 -4.948131 6 Li s 33 2.789304 2 H s - 53 2.538784 4 H s 131 -2.341513 7 Li s - 100 -2.277680 6 Li py 99 2.130320 6 Li px - 101 2.079997 6 Li pz 127 1.753103 7 Li s - - Vector 53 Occ=0.000000D+00 E= 3.297196D-02 - MO Center= -8.0D-01, -1.1D+00, -8.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.848908 1 Li s 102 -16.642404 6 Li s - 73 -15.941079 5 Li s 131 -15.402823 7 Li s - 16 4.417448 1 Li py 53 4.401196 4 H s - 33 4.289512 2 H s 15 3.700413 1 Li px - 17 3.485823 1 Li pz 127 -3.461249 7 Li s - - Vector 54 Occ=0.000000D+00 E= 4.825219D-02 - MO Center= -6.7D-01, -1.7D+00, -6.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.092879 1 Li s 73 -14.052421 5 Li s - 131 -14.050252 7 Li s 10 -12.726596 1 Li s - 102 -7.914320 6 Li s 69 4.715209 5 Li s - 127 4.699593 7 Li s 98 4.288961 6 Li s - 33 -4.261756 2 H s 53 -4.264366 4 H s - - Vector 55 Occ=0.000000D+00 E= 5.968897D-02 - MO Center= -9.1D-01, -1.1D+00, -8.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.071893 1 Li s 131 -6.782387 7 Li s - 73 -6.480970 5 Li s 98 -5.564135 6 Li s - 102 3.713031 6 Li s 10 -3.276320 1 Li s - 16 2.817518 1 Li py 12 -2.446103 1 Li py - 53 2.377094 4 H s 33 2.247322 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.553154D-02 - MO Center= 9.6D-02, -5.3D-01, 6.2D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.470649 5 Li s 131 -9.200427 7 Li s - 33 -4.716650 2 H s 53 4.637169 4 H s - 69 -4.576167 5 Li s 127 4.457814 7 Li s - 17 2.558677 1 Li pz 15 -2.515767 1 Li px - 76 1.975863 5 Li pz 132 -1.914579 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.624074D-02 - MO Center= -5.8D-01, -1.2D+00, -6.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.699788 2 H s 53 7.706004 4 H s - 10 -6.978373 1 Li s 102 3.807797 6 Li s - 14 -3.121766 1 Li s 11 -2.285292 1 Li px - 13 -2.141778 1 Li pz 12 -1.444006 1 Li py - 94 -1.253717 6 Li s 98 -1.241980 6 Li s - - Vector 58 Occ=0.000000D+00 E= 8.009229D-02 - MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.935731 6 Li s 14 -13.381177 1 Li s - 150 -5.406679 8 H s 43 5.343808 3 H s - 103 -3.023866 6 Li px 105 -2.988812 6 Li pz - 73 -2.902000 5 Li s 42 -2.748504 3 H s - 149 2.732907 8 H s 98 2.588182 6 Li s - - Vector 59 Occ=0.000000D+00 E= 8.127674D-02 - MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.543177 5 Li s 131 5.550410 7 Li s - 69 5.341503 5 Li s 127 -5.356893 7 Li s - 13 4.007960 1 Li pz 11 -3.849531 1 Li px - 15 2.964029 1 Li px 17 -2.947267 1 Li pz - 130 1.906078 7 Li pz 70 -1.848530 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.876800D-02 - MO Center= 5.5D-02, -8.6D-01, 1.7D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.612984 1 Li s 98 -6.208565 6 Li s - 131 -4.998119 7 Li s 73 -4.918571 5 Li s - 10 4.294690 1 Li s 53 3.883643 4 H s - 33 3.845592 2 H s 69 -3.293807 5 Li s - 127 -3.171040 7 Li s 99 1.750493 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.164479D-01 - MO Center= -6.3D-01, -5.8D-01, -6.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.287135 2 H s 53 -2.286122 4 H s - 13 -1.002020 1 Li pz 11 0.970276 1 Li px - 32 -0.941618 2 H s 52 0.946146 4 H s - 83 0.607421 5 Li dxx 146 -0.602432 7 Li dzz - 142 0.428281 7 Li dxy 87 -0.421381 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.208492D-01 - MO Center= -1.4D-01, -9.9D-01, -1.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.547052 1 Li s 33 -1.962438 2 H s - 53 -1.899409 4 H s 14 1.812141 1 Li s - 98 -1.755738 6 Li s 73 -1.175967 5 Li s - 131 -1.157979 7 Li s 94 1.100973 6 Li s - 99 0.917950 6 Li px 101 0.907343 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.229912D-01 - MO Center= -2.2D-01, -8.6D-01, -2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.693028 2 H s 53 -3.709407 4 H s - 11 1.669193 1 Li px 13 -1.673044 1 Li pz - 131 -1.198527 7 Li s 73 1.157239 5 Li s - 17 0.968743 1 Li pz 15 -0.951021 1 Li px - 69 -0.810782 5 Li s 127 0.812269 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.370425D-01 - MO Center= -5.5D-01, -8.7D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.953501 1 Li s 98 -2.799364 6 Li s - 69 -2.344033 5 Li s 127 -2.333455 7 Li s - 33 2.241033 2 H s 53 2.226201 4 H s - 14 1.421144 1 Li s 6 -0.931103 1 Li s - 12 0.920399 1 Li py 99 0.906628 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.501589D-01 - MO Center= -6.7D-01, -6.3D-01, -6.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.504561 5 Li s 131 -3.477006 7 Li s - 33 -2.927339 2 H s 53 2.925661 4 H s - 17 1.527127 1 Li pz 15 -1.503268 1 Li px - 69 -1.088837 5 Li s 127 1.070269 7 Li s - 85 -0.916333 5 Li dxz 143 0.905337 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.582336D-01 - MO Center= -5.1D-01, -6.9D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.974397 1 Li s 98 -3.810816 6 Li s - 33 2.889041 2 H s 53 2.902962 4 H s - 69 -1.947851 5 Li s 127 -1.931750 7 Li s - 12 1.373012 1 Li py 14 1.371724 1 Li s - 102 1.243859 6 Li s 131 -1.144537 7 Li s - - Vector 67 Occ=0.000000D+00 E= 1.690761D-01 - MO Center= 1.1D-01, -1.0D+00, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.005802 2 H s 53 -0.996355 4 H s - 142 0.953100 7 Li dxy 87 -0.941571 5 Li dyz - 116 -0.910193 6 Li dyz 113 0.898927 6 Li dxy - 52 -0.856311 4 H s 32 0.850663 2 H s - 73 -0.625962 5 Li s 84 -0.624541 5 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.901786D-01 - MO Center= -1.4D-01, -6.8D-01, -1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.501349 6 Li s 10 2.325241 1 Li s - 14 -2.017330 1 Li s 98 -1.842403 6 Li s - 73 -1.267516 5 Li s 131 -1.234755 7 Li s - 87 -1.037289 5 Li dyz 142 -1.028825 7 Li dxy - 103 -0.778430 6 Li px 105 -0.770676 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.053176D-01 - MO Center= 9.7D-02, -1.3D+00, 8.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.950709 1 Li s 33 3.491170 2 H s - 53 3.449228 4 H s 10 2.886918 1 Li s - 69 -2.888634 5 Li s 127 -2.876457 7 Li s - 73 -2.042377 5 Li s 98 -2.027902 6 Li s - 131 -1.995479 7 Li s 114 1.588535 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.170017D-01 - MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.187923 4 H s 33 3.049535 2 H s - 131 2.923286 7 Li s 73 -2.864009 5 Li s - 17 -1.716356 1 Li pz 15 1.676702 1 Li px - 9 -1.290266 1 Li pz 7 1.281835 1 Li px - 84 -1.067898 5 Li dxy 145 1.072253 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.206239D-01 - MO Center= 1.4D-01, -1.1D+00, 1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.062596 6 Li s 14 -3.337313 1 Li s - 10 2.122585 1 Li s 127 -2.113351 7 Li s - 131 2.102350 7 Li s 69 -2.077895 5 Li s - 73 2.087543 5 Li s 53 -1.806743 4 H s - 33 -1.786993 2 H s 99 -1.426289 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.407362D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.629861 6 Li s 53 -4.942461 4 H s - 33 -4.886969 2 H s 14 -4.776465 1 Li s - 6 1.694870 1 Li s 131 1.503303 7 Li s - 102 1.483334 6 Li s 99 -1.416749 6 Li px - 73 1.386433 5 Li s 101 -1.382687 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.433371D-01 - MO Center= -9.4D-04, -1.1D+00, 1.0D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.053094 2 H s 53 -2.890236 4 H s - 73 -2.633891 5 Li s 69 2.580341 5 Li s - 127 -2.582569 7 Li s 131 2.546019 7 Li s - 32 1.873657 2 H s 52 -1.831476 4 H s - 72 0.949432 5 Li pz 128 -0.945187 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.594936D-01 - MO Center= -9.0D-01, -1.3D+00, -8.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.369057 1 Li dxx 29 -1.374353 1 Li dzz - 52 -1.150277 4 H s 32 1.089723 2 H s - 127 0.863751 7 Li s 69 -0.835837 5 Li s - 146 -0.599797 7 Li dzz 83 0.594533 5 Li dxx - 128 0.534989 7 Li px 72 -0.530303 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.749241D-01 - MO Center= 1.6D-01, -9.5D-01, 9.4D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.520634 1 Li s 53 4.783486 4 H s - 33 4.699381 2 H s 131 -4.339252 7 Li s - 52 4.250078 4 H s 32 4.203352 2 H s - 73 -4.137583 5 Li s 94 -4.107711 6 Li s - 65 -2.732297 5 Li s 95 2.731758 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.801954D-01 - MO Center= -6.3D-01, -9.7D-01, -6.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.337076 1 Li s 102 -4.896273 6 Li s - 73 -2.731400 5 Li s 131 -2.709977 7 Li s - 33 -2.066341 2 H s 53 -2.073191 4 H s - 98 1.572449 6 Li s 10 1.162048 1 Li s - 27 1.113649 1 Li dyy 25 0.997222 1 Li dxy - - Vector 77 Occ=0.000000D+00 E= 2.999391D-01 - MO Center= -3.2D-01, -9.9D-01, -3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.799486 5 Li s 131 -9.731520 7 Li s - 33 -5.029226 2 H s 53 5.017293 4 H s - 32 -4.768229 2 H s 52 4.754943 4 H s - 65 -3.197766 5 Li s 123 3.171958 7 Li s - 68 -3.088533 5 Li pz 124 3.054789 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.045293D-01 - MO Center= -5.1D-02, -9.5D-01, -8.3D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.274015 1 Li s 102 -7.733562 6 Li s - 10 -7.094116 1 Li s 6 -3.515952 1 Li s - 94 3.374138 6 Li s 7 -3.148247 1 Li px - 9 -3.062831 1 Li pz 98 3.017036 6 Li s - 97 -2.690554 6 Li pz 95 -2.672793 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.282466D-01 - MO Center= -2.1D-01, -5.4D-01, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.355054 6 Li s 14 -4.394177 1 Li s - 94 -3.042709 6 Li s 131 -2.768348 7 Li s - 26 2.709759 1 Li dxz 123 2.700807 7 Li s - 65 2.611026 5 Li s 98 -2.479927 6 Li s - 73 -2.430178 5 Li s 95 2.261441 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.473329D-01 - MO Center= -3.9D-01, -4.5D-01, -4.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.075385 5 Li s 131 -9.882588 7 Li s - 17 3.185620 1 Li pz 15 -3.141091 1 Li px - 33 3.081866 2 H s 53 -3.077594 4 H s - 32 2.975623 2 H s 52 -2.929251 4 H s - 9 -2.755732 1 Li pz 7 2.692530 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.513891D-01 - MO Center= 2.5D-02, 1.9D+00, 5.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.577099 1 Li s 131 -4.413403 7 Li s - 73 -4.099091 5 Li s 6 -2.701769 1 Li s - 102 -2.545970 6 Li s 10 -2.087077 1 Li s - 127 1.568690 7 Li s 98 1.518886 6 Li s - 69 1.499119 5 Li s 42 -1.448854 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.554330D-01 - MO Center= -6.4D-02, 6.5D-02, 2.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -3.170754 1 Li s 10 3.127710 1 Li s - 6 1.875549 1 Li s 73 1.579964 5 Li s - 131 1.545650 7 Li s 26 -1.076896 1 Li dxz - 27 -0.989729 1 Li dyy 42 -0.794551 3 H s - 149 -0.764123 8 H s 127 -0.742624 7 Li s - - Vector 83 Occ=0.000000D+00 E= 3.608836D-01 - MO Center= -6.3D-01, -7.6D-01, -7.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -1.503839 1 Li dyz 25 1.495223 1 Li dxy - 131 1.325731 7 Li s 53 1.266493 4 H s - 33 -1.253747 2 H s 73 -1.230927 5 Li s - 9 -1.174094 1 Li pz 69 -1.173258 5 Li s - 7 1.160628 1 Li px 127 1.129611 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.631468D-01 - MO Center= -8.0D-01, -4.3D-01, -7.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.984121 5 Li s 127 -0.985425 7 Li s - 130 0.737797 7 Li pz 70 -0.730635 5 Li px - 13 0.722366 1 Li pz 125 0.716606 7 Li py - 11 -0.699009 1 Li px 67 -0.694037 5 Li py - 65 0.591949 5 Li s 66 0.573114 5 Li px - - Vector 85 Occ=0.000000D+00 E= 3.689061D-01 - MO Center= -5.3D-01, -5.0D-01, -5.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.491284 1 Li s 102 -4.414673 6 Li s - 73 -3.420934 5 Li s 131 -3.389124 7 Li s - 16 1.129150 1 Li py 33 -1.125038 2 H s - 53 -1.118866 4 H s 15 1.085302 1 Li px - 17 1.063315 1 Li pz 103 0.851727 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.762492D-01 - MO Center= -4.1D-01, -9.9D-01, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.811042 4 H s 33 2.777171 2 H s - 98 -2.436763 6 Li s 10 2.010192 1 Li s - 14 1.671753 1 Li s 6 1.530349 1 Li s - 32 1.238068 2 H s 52 1.220067 4 H s - 67 1.179532 5 Li py 125 1.159853 7 Li py - - Vector 87 Occ=0.000000D+00 E= 3.811005D-01 - MO Center= 2.9D-01, -9.8D-01, 2.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.480600 2 H s 53 -1.430374 4 H s - 99 0.594158 6 Li px 101 -0.586004 6 Li pz - 51 -0.546935 4 H s 31 0.539844 2 H s - 93 -0.539517 6 Li pz 91 0.534274 6 Li px - 125 0.522913 7 Li py 11 0.504647 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.870019D-01 - MO Center= -4.6D-01, -1.2D+00, -4.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.689690 1 Li s 73 -4.125001 5 Li s - 131 -4.085437 7 Li s 94 -2.750750 6 Li s - 98 -1.902544 6 Li s 115 1.787224 6 Li dyy - 112 1.745453 6 Li dxx 117 1.736633 6 Li dzz - 10 -1.333576 1 Li s 9 -1.304836 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.975956D-01 - MO Center= 6.3D-01, -9.9D-01, 6.3D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.075131 1 Li s 102 -3.122361 6 Li s - 96 1.537489 6 Li py 53 1.193375 4 H s - 33 1.157567 2 H s 92 -1.085674 6 Li py - 100 -1.012984 6 Li py 94 -0.845868 6 Li s - 123 -0.837583 7 Li s 65 -0.812943 5 Li s - - Vector 90 Occ=0.000000D+00 E= 3.997290D-01 - MO Center= -5.9D-01, -9.3D-01, -6.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.813534 1 Li px 9 -2.814963 1 Li pz - 131 2.385155 7 Li s 73 -2.297086 5 Li s - 33 -2.028602 2 H s 53 2.037558 4 H s - 66 2.003471 5 Li px 146 2.011126 7 Li dzz - 83 -2.000959 5 Li dxx 126 -2.010217 7 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.151815D-01 - MO Center= -4.3D-01, -1.5D+00, -4.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.369497 1 Li s 26 -3.721152 1 Li dxz - 73 -3.230457 5 Li s 131 -3.200154 7 Li s - 6 -2.251588 1 Li s 7 -1.940212 1 Li px - 10 -1.933135 1 Li s 9 -1.921761 1 Li pz - 95 -1.928242 6 Li px 114 1.870978 6 Li dxz - - Vector 92 Occ=0.000000D+00 E= 4.233844D-01 - MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.613075 1 Li s 7 2.537679 1 Li px - 26 2.530700 1 Li dxz 9 2.509062 1 Li pz - 95 2.203161 6 Li px 97 2.174291 6 Li pz - 114 -2.006454 6 Li dxz 131 -1.763678 7 Li s - 73 -1.752981 5 Li s 112 -1.646150 6 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.453866D-01 - MO Center= 3.7D-03, -1.0D+00, -9.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.897011 2 H s 9 -3.904442 1 Li pz - 7 3.775193 1 Li px 52 -3.145457 4 H s - 95 2.657897 6 Li px 127 -1.950841 7 Li s - 97 -1.922689 6 Li pz 69 1.879771 5 Li s - 83 -1.870547 5 Li dxx 13 1.833672 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.471066D-01 - MO Center= -3.1D-01, -1.2D+00, -2.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.577208 4 H s 14 -4.067136 1 Li s - 32 4.024306 2 H s 124 -2.634414 7 Li px - 97 2.479418 6 Li pz 102 2.446844 6 Li s - 117 -2.361079 6 Li dzz 68 -2.275598 5 Li pz - 141 -2.188760 7 Li dxx 53 2.058544 4 H s - - Vector 95 Occ=0.000000D+00 E= 4.669587D-01 - MO Center= -3.2D-01, -1.5D-01, -3.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.724897 1 Li dxx 29 3.731415 1 Li dzz - 6 -2.606813 1 Li s 7 2.383456 1 Li px - 9 2.371082 1 Li pz 10 -2.191675 1 Li s - 27 2.177050 1 Li dyy 98 1.939581 6 Li s - 32 -1.874982 2 H s 52 -1.846060 4 H s - - Vector 96 Occ=0.000000D+00 E= 4.694789D-01 - MO Center= 4.3D-01, 3.2D+00, 4.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.648852 5 Li s 131 -1.647268 7 Li s - 127 1.339199 7 Li s 69 -1.312821 5 Li s - 52 -1.293964 4 H s 32 1.231961 2 H s - 7 1.145946 1 Li px 9 -1.135968 1 Li pz - 97 -0.621048 6 Li pz 95 0.614239 6 Li px - - Vector 97 Occ=0.000000D+00 E= 4.861953D-01 - MO Center= -1.1D-01, -1.3D+00, -1.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.441065 2 H s 52 -4.373327 4 H s - 124 -1.887801 7 Li px 68 1.874629 5 Li pz - 141 -1.682314 7 Li dxx 88 1.667042 5 Li dzz - 33 -1.485068 2 H s 53 1.471185 4 H s - 131 1.268399 7 Li s 73 -1.219140 5 Li s - - Vector 98 Occ=0.000000D+00 E= 5.077554D-01 - MO Center= 2.7D-01, 1.8D+00, 2.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.610517 6 Li s 33 -2.803988 2 H s - 53 -2.795042 4 H s 102 -2.548949 6 Li s - 29 -1.966523 1 Li dzz 24 -1.955122 1 Li dxx - 52 1.843262 4 H s 32 1.827123 2 H s - 73 1.584577 5 Li s 131 1.541225 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.754 0.905 0.786 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.893 0.785 0.859 0.937 0.976 0.953 0.710 0.851 0.586 0.573 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.585 0.733 0.858 0.754 0.622 0.801 0.818 0.941 0.848 0.817 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.894 0.881 0.884 0.905 0.838 0.902 0.889 0.851 0.890 0.976 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 50 48 - overlap 0.953 0.846 0.791 0.690 0.806 0.813 0.865 0.693 0.824 0.732 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 54 55 56 57 59 58 60 - overlap 0.699 0.818 0.746 0.948 0.917 0.962 0.916 0.973 0.973 0.947 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.950 0.943 0.951 0.966 0.979 0.989 0.986 0.962 0.964 0.992 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.977 0.966 0.988 0.978 0.981 0.982 0.979 0.975 0.901 0.988 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 84 88 86 89 90 - overlap 0.893 0.880 0.653 0.802 0.772 0.560 0.942 0.713 0.903 0.902 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.840 0.812 0.976 0.859 0.997 0.947 0.996 0.988 0.983 0.983 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.993 0.999 0.999 0.997 0.996 0.982 0.975 1.000 0.988 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 119 120 118 116 - overlap 0.993 0.940 0.813 0.911 0.683 0.565 0.674 0.622 0.907 0.770 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 125 121 122 126 126 127 128 129 130 - overlap 0.757 0.523 0.868 0.645 0.588 0.779 0.995 0.992 0.994 0.993 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.990 0.989 0.958 0.988 0.940 0.978 1.000 0.996 0.996 1.000 + overlap 0.981 0.994 0.970 0.993 0.948 0.974 1.000 0.993 0.993 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 148 147 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.984 0.983 0.997 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.977 0.977 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46941820 y = -1.32933028 z = -0.46890679 - - moments of inertia (a.u.) - ------------------ - 490.943168202183 -8.018751164728 148.097876912345 - -8.018751164728 619.586776323829 -7.397168308383 - 148.097876912345 -7.397168308383 486.095951624021 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.331684 4.166247 1.149567 -4.984131 - 1 0 1 0 -1.437360 6.481428 5.391787 -13.310575 - 1 0 0 1 0.308087 4.113868 1.167595 -4.973376 - - 2 2 0 0 2.256760 -79.891654 -58.851223 140.999637 - 2 1 1 0 -0.785318 -11.739503 -8.460141 19.414327 - 2 1 0 1 -13.606218 23.487246 26.535087 -63.628552 - 2 0 2 0 -11.181393 -90.152318 -82.762374 161.733300 - 2 0 1 1 -0.857492 -11.713006 -8.539093 19.394606 - 2 0 0 2 2.780180 -80.679045 -59.853614 143.312839 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.923290 -3.077614 -1.909693 -0.000550 0.000252 -0.000569 - 2 h -1.832693 -2.547938 2.331318 0.000877 0.000020 -0.000081 - 3 h 0.484104 6.909736 0.513236 0.002016 -0.000425 0.002016 - 4 h 2.318027 -2.525866 -1.898729 -0.000000 0.000129 0.000544 - 5 li 2.544807 -0.737368 -5.359131 -0.000787 0.000290 -0.000042 - 6 li 2.177856 -2.746785 2.131831 0.000911 -0.000562 0.001047 - 7 li -5.314819 -0.764555 2.622942 -0.000275 0.000415 -0.000723 - 8 h 1.592773 6.832459 1.622951 -0.002192 -0.000120 -0.002192 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.39 | - ---------------------------------------- - | WALL | 0.01 | 4.53 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -29.70705852 -1.5D-04 0.00219 0.00099 0.04979 0.12697 2271.9 - - - Taking step in negative mode 1 eval=-6.2D-03 grad= 3.5D-04 step=-5.7D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2218.6 - Time prior to 1st pass: 2218.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7071783413 -4.60D+01 2.59D-04 2.80D-05 2222.4 - 1.68D-04 2.74D-05 - d= 0,ls=0.0,diis 2 -29.7072056893 -2.73D-05 7.23D-05 6.14D-06 2226.2 - 3.44D-05 6.24D-06 - d= 0,ls=0.0,diis 3 -29.7072112556 -5.57D-06 4.61D-05 1.24D-06 2229.9 - 1.08D-05 1.09D-06 - d= 0,ls=0.0,diis 4 -29.7072120521 -7.96D-07 4.29D-05 4.51D-07 2233.7 - 5.45D-06 2.20D-07 - d= 0,ls=0.0,diis 5 -29.7072126971 -6.45D-07 2.32D-05 2.05D-07 2237.4 - 2.96D-06 8.63D-08 - d= 0,ls=0.0,diis 6 -29.7072132664 -5.69D-07 8.78D-06 1.10D-08 2241.1 - 1.18D-06 5.83D-09 - - - Total DFT energy = -29.707213266381 - One electron energy = -71.346981756745 - Coulomb energy = 31.195360217016 - Exchange-Corr. energy = -5.834256854066 - Nuclear repulsion energy = 16.278665127414 - - Numeric. integr. density = 14.999999757092 - - Total iterative time = 22.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781509D+00 - MO Center= -2.8D+00, -4.5D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587331 7 Li s 119 0.435948 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781247D+00 - MO Center= 1.4D+00, -4.3D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587322 5 Li s 61 0.435959 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773000D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587367 6 Li s 90 0.435377 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749694D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588095 1 Li s 2 0.431359 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.522744D-01 - MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246803 3 H s 148 0.246352 8 H s - 42 0.192003 3 H s 149 0.191317 8 H s - 40 0.182291 3 H s 147 0.182541 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.908628D-01 - MO Center= 3.6D-02, -1.3D+00, 3.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.264594 2 H s 52 0.263352 4 H s - 94 0.232349 6 Li s 6 0.197113 1 Li s - 31 0.167970 2 H s 51 0.167253 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.609505D-01 - MO Center= 4.3D-02, -1.3D+00, 2.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.315541 2 H s 52 -0.316407 4 H s - 31 0.187423 2 H s 51 -0.187983 4 H s - 65 -0.159663 5 Li s 123 0.159126 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.665904D-01 - MO Center= -1.5D+00, -6.4D-01, -1.5D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.318645 1 Li s 102 -0.305769 6 Li s - 14 0.261300 1 Li s 123 0.224210 7 Li s - 6 0.222143 1 Li s 65 0.222555 5 Li s - 98 -0.190811 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.445093D-01 - MO Center= -1.4D+00, -2.4D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.496292 5 Li s 131 -0.496585 7 Li s - 123 -0.316585 7 Li s 65 0.314572 5 Li s - 127 -0.308450 7 Li s 69 0.306915 5 Li s - 124 0.158646 7 Li px 68 -0.155730 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.303327D-01 - MO Center= 6.9D-01, -5.0D-01, 6.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.720306 6 Li s 69 0.326704 5 Li s - 127 0.323512 7 Li s 94 0.259692 6 Li s - 98 0.248547 6 Li s 6 -0.225980 1 Li s - 10 -0.195545 1 Li s 14 -0.188370 1 Li s - 70 0.152893 5 Li px 130 0.153189 7 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.216311D-01 - MO Center= -1.7D-01, -2.3D+00, -1.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.999278 1 Li s 73 -1.021904 5 Li s - 131 -1.011200 7 Li s 98 0.455597 6 Li s - 102 0.257579 6 Li s 16 0.222687 1 Li py - 10 0.214883 1 Li s 33 -0.194671 2 H s - 53 -0.192540 4 H s 76 -0.186056 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.147027D-01 - MO Center= 3.6D-01, -8.1D-01, 3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.429648 6 Li s 14 -0.520709 1 Li s - 73 -0.460692 5 Li s 131 -0.460276 7 Li s - 99 0.274633 6 Li px 101 0.272049 6 Li pz - 94 0.233944 6 Li s 10 0.222163 1 Li s - 103 -0.189697 6 Li px 105 -0.185986 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.121302D-01 - MO Center= 2.5D-01, -3.7D-01, 2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.035941 5 Li s 131 -2.038581 7 Li s - 17 0.673964 1 Li pz 15 -0.662920 1 Li px - 53 -0.458118 4 H s 33 0.454919 2 H s - 70 0.340252 5 Li px 130 -0.338954 7 Li pz - 76 0.299253 5 Li pz 132 -0.297209 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.454956D-02 - MO Center= -6.3D-01, -1.5D+00, -6.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.441712 5 Li py 129 -0.442748 7 Li py - 73 0.332800 5 Li s 131 -0.323593 7 Li s - 15 -0.224012 1 Li px 17 0.223513 1 Li pz - 99 -0.188063 6 Li px 101 0.188859 6 Li pz - 133 -0.188571 7 Li py 75 0.186726 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.149595D-02 - MO Center= 6.2D-01, -6.4D-01, 6.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.375745 6 Li s 14 2.295256 1 Li s - 100 -0.607027 6 Li py 43 0.597280 3 H s - 150 -0.595413 8 H s 104 -0.529899 6 Li py - 15 0.419152 1 Li px 17 0.413397 1 Li pz - 103 0.377916 6 Li px 105 0.369905 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.203972D-02 - MO Center= -8.3D-02, -3.0D-01, -8.1D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.853230 1 Li s 102 -0.501590 6 Li s - 53 -0.497055 4 H s 33 -0.494292 2 H s - 98 -0.408783 6 Li s 131 0.373912 7 Li s - 73 0.366420 5 Li s 72 0.304424 5 Li pz - 128 0.303525 7 Li px 12 -0.285651 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.847451D-02 - MO Center= -4.8D-01, -2.9D-01, -4.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.803299 2 H s 127 -0.804857 7 Li s - 69 -0.796632 5 Li s 53 0.775698 4 H s - 102 -0.691450 6 Li s 16 -0.557090 1 Li py - 12 -0.550176 1 Li py 128 -0.517627 7 Li px - 72 -0.502175 5 Li pz 104 0.492833 6 Li py - - Vector 18 Occ=0.000000D+00 E=-7.557319D-02 - MO Center= 7.7D-01, -1.0D+00, 7.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.479513 4 H s 33 1.463955 2 H s - 101 -0.764946 6 Li pz 99 0.752047 6 Li px - 105 -0.633172 6 Li pz 103 0.613037 6 Li px - 73 -0.594440 5 Li s 131 0.584008 7 Li s - 72 0.532596 5 Li pz 128 -0.514143 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.139911D-02 - MO Center= -9.5D-01, -1.4D+00, -9.4D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.492988 1 Li s 102 -6.446261 6 Li s - 73 -1.287020 5 Li s 131 -1.274835 7 Li s - 103 0.947883 6 Li px 105 0.933332 6 Li pz - 98 0.782324 6 Li s 15 0.713299 1 Li px - 150 -0.704745 8 H s 17 0.692034 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.031803D-02 - MO Center= -1.1D+00, 1.1D-02, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.217047 1 Li s 131 -4.874633 7 Li s - 73 -4.842275 5 Li s 102 2.757215 6 Li s - 98 0.976978 6 Li s 33 -0.936877 2 H s - 53 -0.931884 4 H s 76 -0.923308 5 Li pz - 132 -0.917980 7 Li px 104 0.870656 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.690861D-02 - MO Center= 5.8D-01, -1.8D+00, 5.8D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.541259 6 Li s 98 -0.951611 6 Li s - 14 -0.875072 1 Li s 150 0.670920 8 H s - 13 0.592327 1 Li pz 11 0.586379 1 Li px - 104 0.559959 6 Li py 43 -0.548306 3 H s - 127 -0.520996 7 Li s 76 -0.499712 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.558660D-02 - MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.573105 5 Li s 131 -2.517434 7 Li s - 69 -1.375454 5 Li s 127 1.365311 7 Li s - 74 -0.680763 5 Li px 134 0.661556 7 Li pz - 53 0.308091 4 H s 33 -0.302580 2 H s - 11 0.266212 1 Li px 133 -0.264205 7 Li py - - Vector 23 Occ=0.000000D+00 E=-6.312609D-02 - MO Center= 4.1D-02, 3.4D-01, 8.6D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.372283 6 Li pz 103 1.340408 6 Li px - 17 1.159979 1 Li pz 15 -1.151897 1 Li px - 76 -1.038854 5 Li pz 132 1.036671 7 Li px - 134 0.954272 7 Li pz 74 -0.936400 5 Li px - 73 -0.802231 5 Li s 13 0.786634 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.007722D-02 - MO Center= -9.5D-01, 7.1D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.130523 1 Li s 73 -6.540016 5 Li s - 131 -6.528816 7 Li s 10 3.588342 1 Li s - 102 1.875735 6 Li s 76 -1.816896 5 Li pz - 132 -1.802809 7 Li px 134 1.562570 7 Li pz - 74 1.547211 5 Li px 69 -1.284346 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.772852D-02 - MO Center= 1.4D-01, -1.6D+00, 1.2D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.407368 1 Li s 73 -7.851818 5 Li s - 131 -7.849465 7 Li s 102 4.100590 6 Li s - 134 1.653349 7 Li pz 74 1.632613 5 Li px - 16 1.603164 1 Li py 15 -1.295722 1 Li px - 17 -1.255225 1 Li pz 76 -1.049848 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.534209D-02 - MO Center= -2.8D-01, -4.3D-01, -2.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.369037 6 Li s 14 -11.633921 1 Li s - 131 -5.304355 7 Li s 73 -5.224082 5 Li s - 103 -4.016828 6 Li px 105 -3.974692 6 Li pz - 15 -3.452185 1 Li px 17 -3.325130 1 Li pz - 10 -2.906846 1 Li s 98 2.489933 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.345383D-02 - MO Center= -1.2D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.229063 5 Li s 17 -5.096230 1 Li pz - 131 5.024230 7 Li s 15 4.961959 1 Li px - 103 -1.745729 6 Li px 105 1.707118 6 Li pz - 74 1.039315 5 Li px 134 -0.995897 7 Li pz - 72 0.781960 5 Li pz 128 -0.783355 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.027302D-02 - MO Center= -5.7D-02, -1.4D+00, -5.1D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.657100 1 Li pz 15 3.566947 1 Li px - 73 -3.188470 5 Li s 131 3.078617 7 Li s - 133 -1.526348 7 Li py 75 1.504322 5 Li py - 76 1.008460 5 Li pz 132 -1.012370 7 Li px - 103 -0.923984 6 Li px 105 0.892778 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.719864D-02 - MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.675321 6 Li s 73 -5.805636 5 Li s - 131 -5.688395 7 Li s 14 2.873869 1 Li s - 132 -1.989102 7 Li px 76 -1.977050 5 Li pz - 16 1.335747 1 Li py 103 -1.330813 6 Li px - 98 1.314736 6 Li s 105 -1.303899 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.448765D-02 - MO Center= -6.2D-01, -2.1D+00, -6.3D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.101836 1 Li s 102 -10.706315 6 Li s - 73 -9.790088 5 Li s 131 -9.804656 7 Li s - 16 5.494904 1 Li py 15 3.694639 1 Li px - 17 3.696900 1 Li pz 76 -1.835616 5 Li pz - 103 1.820111 6 Li px 132 -1.797707 7 Li px - - Vector 31 Occ=0.000000D+00 E=-3.678721D-02 - MO Center= 1.7D-01, -1.7D+00, 3.6D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.847871 6 Li s 73 -7.438687 5 Li s - 131 -4.717827 7 Li s 76 -3.017948 5 Li pz - 132 -2.774500 7 Li px 104 2.744463 6 Li py - 10 1.766434 1 Li s 98 -1.607661 6 Li s - 15 1.525480 1 Li px 16 -1.483320 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.649522D-02 - MO Center= -3.8D-01, -1.4D+00, -5.9D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 42.098830 5 Li s 131 -42.267959 7 Li s - 17 17.209033 1 Li pz 15 -16.921672 1 Li px - 74 -6.791203 5 Li px 134 6.773532 7 Li pz - 75 -5.206068 5 Li py 133 5.184082 7 Li py - 132 -4.163532 7 Li px 76 4.069572 5 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.339477D-02 - MO Center= -9.3D-01, -1.4D+00, -7.8D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 64.741887 1 Li s 131 -29.505780 7 Li s - 73 -29.058177 5 Li s 16 6.967043 1 Li py - 134 6.228492 7 Li pz 74 5.979201 5 Li px - 102 -4.886030 6 Li s 76 -4.222793 5 Li pz - 132 -4.157302 7 Li px 17 2.666593 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.275988D-02 - MO Center= 1.8D+00, -1.8D+00, 1.7D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.073197 6 Li px 105 -4.071468 6 Li pz - 131 2.847306 7 Li s 74 -2.385795 5 Li px - 134 2.145349 7 Li pz 73 -1.625446 5 Li s - 53 1.283208 4 H s 33 -1.248054 2 H s - 15 -1.237072 1 Li px 99 -1.226687 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.846812D-02 - MO Center= -8.0D-01, -1.1D+00, -6.8D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 53.466924 1 Li s 102 -40.611127 6 Li s - 15 8.796330 1 Li px 73 -8.342332 5 Li s - 17 7.489647 1 Li pz 103 7.425726 6 Li px - 105 6.940407 6 Li pz 131 -4.117774 7 Li s - 16 1.953777 1 Li py 69 -1.904288 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.814577D-02 - MO Center= -1.5D+00, 3.9D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -34.411521 7 Li s 73 33.896398 5 Li s - 17 10.118151 1 Li pz 15 -8.964623 1 Li px - 76 6.721557 5 Li pz 132 -6.727711 7 Li px - 134 4.130278 7 Li pz 74 -3.939354 5 Li px - 75 -3.851238 5 Li py 133 3.847929 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.478925D-02 - MO Center= 1.0D+00, -1.4D-01, 9.8D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.215592 6 Li s 10 9.357704 1 Li s - 131 -5.412784 7 Li s 73 -5.211938 5 Li s - 98 -4.298262 6 Li s 69 -4.054029 5 Li s - 127 -4.046224 7 Li s 103 -2.809584 6 Li px - 105 -2.761070 6 Li pz 12 1.914686 1 Li py - - Vector 38 Occ=0.000000D+00 E=-2.205741D-02 - MO Center= -3.6D-01, -6.5D-01, -3.9D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.707434 6 Li s 73 -17.000450 5 Li s - 131 -16.365463 7 Li s 14 8.475670 1 Li s - 10 -6.163280 1 Li s 103 -4.953174 6 Li px - 105 -4.888769 6 Li pz 76 -3.981689 5 Li pz - 132 -3.856722 7 Li px 16 2.876089 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.973238D-02 - MO Center= 5.0D-01, -2.7D-01, 4.8D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -18.188993 6 Li s 14 16.943739 1 Li s - 98 -7.025290 6 Li s 33 3.021672 2 H s - 53 3.007606 4 H s 99 2.936516 6 Li px - 101 2.878784 6 Li pz 17 2.776672 1 Li pz - 15 2.674691 1 Li px 43 -2.628721 3 H s - - Vector 40 Occ=0.000000D+00 E=-1.752844D-02 - MO Center= -3.4D-01, 1.2D+00, -3.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.586542 7 Li s 73 17.280275 5 Li s - 17 7.722744 1 Li pz 15 -7.597192 1 Li px - 69 -6.284092 5 Li s 127 6.253303 7 Li s - 13 -4.266732 1 Li pz 11 4.182194 1 Li px - 134 3.323669 7 Li pz 74 -3.225783 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.543242D-02 - MO Center= 7.7D-01, 1.3D+00, 7.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.864469 1 Li s 102 -14.524953 6 Li s - 73 -12.626944 5 Li s 131 -12.411450 7 Li s - 16 5.063660 1 Li py 74 3.335654 5 Li px - 134 3.317045 7 Li pz 98 -2.994005 6 Li s - 103 2.506397 6 Li px 105 2.487837 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.926967D-03 - MO Center= -3.8D-01, -2.0D+00, -3.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.273081 5 Li s 131 -20.295240 7 Li s - 17 10.300639 1 Li pz 15 -10.040117 1 Li px - 133 3.047190 7 Li py 75 -3.016023 5 Li py - 134 2.749618 7 Li pz 74 -2.709235 5 Li px - 33 -2.292174 2 H s 53 2.226136 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.264442D-03 - MO Center= -1.4D-01, -5.9D-01, -1.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.313734 1 Li s 102 -8.018834 6 Li s - 69 4.064913 5 Li s 127 4.026713 7 Li s - 10 -3.470716 1 Li s 53 -1.884929 4 H s - 128 1.887229 7 Li px 15 1.855222 1 Li px - 72 1.850542 5 Li pz 33 -1.822940 2 H s - - Vector 44 Occ=0.000000D+00 E= 7.394979D-03 - MO Center= 2.7D-01, -2.1D+00, 2.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.887483 1 Li s 73 -16.355793 5 Li s - 131 -16.163000 7 Li s 102 13.620404 6 Li s - 98 -7.683532 6 Li s 10 4.531064 1 Li s - 33 3.526660 2 H s 76 -3.532744 5 Li pz - 53 3.490111 4 H s 132 -3.478650 7 Li px - - Vector 45 Occ=0.000000D+00 E= 1.205897D-02 - MO Center= 1.6D-01, 9.1D-01, 1.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.216210 1 Li s 102 -10.841923 6 Li s - 73 -8.668573 5 Li s 131 -8.480404 7 Li s - 10 -5.390470 1 Li s 98 3.707385 6 Li s - 15 2.799638 1 Li px 17 2.655165 1 Li pz - 103 2.354135 6 Li px 105 2.352153 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.343500D-02 - MO Center= -1.1D+00, -2.0D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.178324 5 Li s 131 -1.697026 7 Li s - 13 1.638026 1 Li pz 11 -1.575771 1 Li px - 105 1.386800 6 Li pz 103 -1.362954 6 Li px - 72 0.951998 5 Li pz 128 -0.945072 7 Li px - 75 -0.851581 5 Li py 133 0.840899 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.886871D-02 - MO Center= -2.1D-01, -1.5D+00, -1.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.150184 5 Li s 131 -13.212917 7 Li s - 33 -7.003044 2 H s 53 6.975215 4 H s - 127 3.339322 7 Li s 69 -3.313481 5 Li s - 15 -3.187670 1 Li px 17 3.187817 1 Li pz - 76 2.393026 5 Li pz 132 -2.400262 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.028981D-02 - MO Center= -1.1D+00, -6.6D-01, -1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.052030 1 Li s 131 -9.444312 7 Li s - 73 -9.278066 5 Li s 10 -4.615491 1 Li s - 102 -3.843787 6 Li s 16 3.505947 1 Li py - 15 3.462859 1 Li px 17 3.475536 1 Li pz - 132 -2.394389 7 Li px 76 -2.381017 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.676449D-02 - MO Center= -7.0D-02, -1.1D+00, -3.6D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.382135 6 Li s 14 -17.797548 1 Li s - 98 -9.641594 6 Li s 103 -3.939616 6 Li px - 105 -3.822312 6 Li pz 131 -3.707739 7 Li s - 73 -3.592929 5 Li s 69 3.409974 5 Li s - 127 3.403649 7 Li s 10 3.317546 1 Li s - - Vector 50 Occ=0.000000D+00 E= 2.736493D-02 - MO Center= -1.5D-01, -8.5D-01, -1.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.459980 5 Li s 131 -2.387920 7 Li s - 105 2.094392 6 Li pz 101 -1.986452 6 Li pz - 103 -1.984682 6 Li px 99 1.889807 6 Li px - 69 -1.402297 5 Li s 127 1.335114 7 Li s - 72 -1.227380 5 Li pz 128 1.230252 7 Li px - - Vector 51 Occ=0.000000D+00 E= 3.307084D-02 - MO Center= -3.2D-01, -8.1D-01, -3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.964651 6 Li s 131 -4.217224 7 Li s - 73 -3.797456 5 Li s 98 3.310614 6 Li s - 10 -2.405227 1 Li s 100 2.002858 6 Li py - 14 1.839664 1 Li s 43 1.751498 3 H s - 72 -1.608266 5 Li pz 128 -1.606157 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.949226D-02 - MO Center= -6.1D-01, -5.4D-01, -6.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 31.513591 5 Li s 131 -31.302798 7 Li s - 17 10.855763 1 Li pz 15 -10.687124 1 Li px - 69 -4.540500 5 Li s 127 4.525694 7 Li s - 134 4.349567 7 Li pz 74 -4.312558 5 Li px - 76 4.151878 5 Li pz 132 -4.077594 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.153486D-02 - MO Center= -6.7D-01, -2.2D+00, -6.6D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.523064 1 Li s 131 -15.131235 7 Li s - 73 -14.846312 5 Li s 102 -12.742255 6 Li s - 33 4.258645 2 H s 53 4.266033 4 H s - 10 -4.090219 1 Li s 16 3.450477 1 Li py - 98 -3.281827 6 Li s 17 3.079571 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.220862D-02 - MO Center= -1.1D+00, -6.9D-01, -1.1D+00, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.746653 1 Li s 10 -11.207082 1 Li s - 131 -10.229604 7 Li s 73 -9.898053 5 Li s - 127 5.566697 7 Li s 69 5.465931 5 Li s - 16 3.092810 1 Li py 102 2.956106 6 Li s - 12 -2.913412 1 Li py 130 -2.423674 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.239697D-02 - MO Center= -1.0D-01, -1.6D+00, -1.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.062685 1 Li s 53 -6.497490 4 H s - 33 -6.425258 2 H s 98 6.280988 6 Li s - 73 -5.422432 5 Li s 131 -5.232007 7 Li s - 102 -5.081089 6 Li s 10 -3.728174 1 Li s - 99 -2.007540 6 Li px 101 -1.991996 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.730646D-02 - MO Center= 6.6D-02, -5.6D-01, 4.5D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.946394 5 Li s 131 -10.718992 7 Li s - 33 -4.606584 2 H s 53 4.512169 4 H s - 69 -4.265811 5 Li s 127 4.147729 7 Li s - 17 2.708642 1 Li pz 15 -2.676122 1 Li px - 76 2.413482 5 Li pz 132 -2.360427 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.533109D-02 - MO Center= -6.6D-01, -1.4D+00, -6.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -7.345695 2 H s 53 -7.335815 4 H s - 14 6.986256 1 Li s 102 -6.535470 6 Li s - 10 5.622842 1 Li s 11 2.658280 1 Li px - 13 2.562144 1 Li pz 127 2.081064 7 Li s - 69 2.019951 5 Li s 94 1.369794 6 Li s - - Vector 58 Occ=0.000000D+00 E= 8.016953D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.834613 5 Li s 131 -6.276477 7 Li s - 69 -5.715564 5 Li s 127 5.695028 7 Li s - 13 -3.979725 1 Li pz 11 3.886404 1 Li px - 17 3.363822 1 Li pz 15 -3.152308 1 Li px - 130 -2.025420 7 Li pz 70 1.989242 5 Li px - - Vector 59 Occ=0.000000D+00 E= 8.042207D-02 - MO Center= 4.7D-01, 3.4D+00, 4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.974464 6 Li s 14 -8.026699 1 Li s - 150 -5.173075 8 H s 43 5.044005 3 H s - 131 -4.635950 7 Li s 73 -4.156280 5 Li s - 42 -2.701872 3 H s 103 -2.682343 6 Li px - 105 -2.690816 6 Li pz 149 2.693319 8 H s - - Vector 60 Occ=0.000000D+00 E= 9.273761D-02 - MO Center= 2.0D-01, -8.1D-01, 1.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.026368 1 Li s 98 -6.402881 6 Li s - 10 4.770936 1 Li s 131 -4.545998 7 Li s - 73 -4.439245 5 Li s 53 2.996972 4 H s - 33 2.944110 2 H s 69 -2.843237 5 Li s - 127 -2.732461 7 Li s 99 2.006010 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.117200D-01 - MO Center= -6.1D-01, -6.4D-01, -5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.828008 7 Li s 73 1.787361 5 Li s - 33 1.194728 2 H s 53 -1.198269 4 H s - 52 1.010899 4 H s 32 -1.000570 2 H s - 13 -0.804907 1 Li pz 11 0.784097 1 Li px - 15 -0.693144 1 Li px 17 0.694134 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.189165D-01 - MO Center= -2.0D-01, -1.0D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.186457 1 Li s 102 -2.895060 6 Li s - 53 2.744421 4 H s 33 2.681932 2 H s - 69 -1.227757 5 Li s 127 -1.226597 7 Li s - 94 -1.071770 6 Li s 15 0.816251 1 Li px - 17 0.787940 1 Li pz 68 -0.777763 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.269349D-01 - MO Center= -2.4D-02, -1.1D+00, -3.3D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.065056 2 H s 53 -5.008494 4 H s - 13 -1.414681 1 Li pz 11 1.382494 1 Li px - 65 0.645308 5 Li s 123 -0.644082 7 Li s - 97 -0.634978 6 Li pz 95 0.626070 6 Li px - 32 -0.621746 2 H s 124 -0.622562 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.450924D-01 - MO Center= -5.5D-01, -9.3D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.086652 1 Li s 98 -1.743771 6 Li s - 33 1.679597 2 H s 53 1.681460 4 H s - 69 -1.387537 5 Li s 127 -1.373546 7 Li s - 6 -0.835184 1 Li s 99 0.682634 6 Li px - 101 0.675180 6 Li pz 86 0.597256 5 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.568950D-01 - MO Center= -6.8D-01, -6.7D-01, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.952366 5 Li s 131 -3.911177 7 Li s - 33 -3.266690 2 H s 53 3.242386 4 H s - 17 1.744567 1 Li pz 15 -1.718438 1 Li px - 69 -1.159555 5 Li s 127 1.146208 7 Li s - 85 -0.863938 5 Li dxz 143 0.859031 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.686001D-01 - MO Center= -4.9D-01, -7.5D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.795953 1 Li s 98 -3.762794 6 Li s - 33 2.918223 2 H s 53 2.906128 4 H s - 69 -1.926869 5 Li s 127 -1.925444 7 Li s - 102 1.334580 6 Li s 12 1.202274 1 Li py - 84 1.086683 5 Li dxy 145 1.076961 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.749322D-01 - MO Center= 1.6D-01, -9.8D-01, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -0.929273 6 Li dyz 113 0.913914 6 Li dxy - 131 -0.875928 7 Li s 142 0.862487 7 Li dxy - 73 0.852123 5 Li s 87 -0.848779 5 Li dyz - 84 -0.641346 5 Li dxy 145 0.640405 7 Li dyz - 13 -0.586737 1 Li pz 11 0.582457 1 Li px - - Vector 68 Occ=0.000000D+00 E= 1.991607D-01 - MO Center= -6.0D-02, -8.4D-01, -5.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.804951 6 Li s 10 3.457045 1 Li s - 98 -2.758457 6 Li s 14 -2.375402 1 Li s - 33 1.920719 2 H s 53 1.907436 4 H s - 69 -1.143186 5 Li s 73 -1.148350 5 Li s - 127 -1.123568 7 Li s 131 -1.118330 7 Li s - - Vector 69 Occ=0.000000D+00 E= 2.099575D-01 - MO Center= 5.7D-02, -1.3D+00, 5.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.941872 1 Li s 33 4.450298 2 H s - 53 4.424396 4 H s 69 -2.989840 5 Li s - 127 -2.988358 7 Li s 73 -2.574252 5 Li s - 131 -2.554730 7 Li s 98 -2.264897 6 Li s - 10 1.780526 1 Li s 114 1.577919 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.208993D-01 - MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.667724 6 Li s 14 -5.055071 1 Li s - 131 2.955135 7 Li s 73 2.800502 5 Li s - 53 -2.572607 4 H s 33 -2.419290 2 H s - 10 1.778741 1 Li s 69 -1.694859 5 Li s - 127 -1.667110 7 Li s 101 -1.496280 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.230711D-01 - MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -2.557434 5 Li s 33 2.540064 2 H s - 53 -2.465257 4 H s 131 2.413659 7 Li s - 15 1.627286 1 Li px 17 -1.621142 1 Li pz - 127 1.104985 7 Li s 69 -1.017798 5 Li s - 84 -0.996146 5 Li dxy 145 0.996693 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.456626D-01 - MO Center= -2.1D-01, -1.2D+00, -1.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.889200 2 H s 53 -3.156525 4 H s - 73 -2.372662 5 Li s 32 2.284161 2 H s - 131 2.179468 7 Li s 52 -2.141340 4 H s - 69 2.036387 5 Li s 127 -2.032004 7 Li s - 9 -1.109816 1 Li pz 95 1.100121 6 Li px - - Vector 73 Occ=0.000000D+00 E= 2.460925D-01 - MO Center= -2.2D-01, -1.3D+00, -2.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.154604 4 H s 98 -5.156743 6 Li s - 33 4.645178 2 H s 14 3.534342 1 Li s - 6 -1.924456 1 Li s 99 1.335246 6 Li px - 131 -1.263148 7 Li s 101 1.248089 6 Li pz - 7 -1.078608 1 Li px 52 1.062650 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.606324D-01 - MO Center= -7.6D-01, -1.1D+00, -7.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.227008 1 Li dxx 29 -1.229724 1 Li dzz - 52 -1.206112 4 H s 32 1.161396 2 H s - 127 0.987314 7 Li s 69 -0.962045 5 Li s - 128 0.657579 7 Li px 72 -0.648431 5 Li pz - 146 -0.634296 7 Li dzz 83 0.630354 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.748939D-01 - MO Center= -4.9D-01, -9.1D-01, -4.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.984770 1 Li s 102 -4.621368 6 Li s - 10 2.289770 1 Li s 73 -2.165819 5 Li s - 131 -2.174254 7 Li s 33 -2.070292 2 H s - 53 -2.046892 4 H s 25 1.181438 1 Li dxy - 28 1.173628 1 Li dyz 98 1.042427 6 Li s - - Vector 76 Occ=0.000000D+00 E= 2.858139D-01 - MO Center= 2.2D-01, -9.2D-01, 1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.291338 1 Li s 33 4.746614 2 H s - 53 4.759312 4 H s 131 -4.537085 7 Li s - 73 -4.494416 5 Li s 94 -4.377409 6 Li s - 32 4.297854 2 H s 52 4.269491 4 H s - 10 -2.982276 1 Li s 95 2.832551 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.104981D-01 - MO Center= 1.6D-02, -1.2D+00, 2.0D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.911580 1 Li s 102 -8.583666 6 Li s - 10 -6.674865 1 Li s 94 3.728833 6 Li s - 6 -3.639753 1 Li s 98 3.584169 6 Li s - 7 -3.130216 1 Li px 9 -3.076393 1 Li pz - 95 -2.858492 6 Li px 97 -2.808285 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.118462D-01 - MO Center= -1.4D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.464060 5 Li s 131 -7.421682 7 Li s - 53 6.035625 4 H s 33 -6.001692 2 H s - 32 -5.250884 2 H s 52 5.268993 4 H s - 65 -3.180542 5 Li s 68 -3.171064 5 Li pz - 123 3.121278 7 Li s 124 3.115536 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.434510D-01 - MO Center= 1.1D-01, -4.8D-01, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.768880 6 Li s 131 -3.084391 7 Li s - 73 -3.040225 5 Li s 26 2.887264 1 Li dxz - 123 2.872519 7 Li s 65 2.854935 5 Li s - 94 -2.677923 6 Li s 10 -2.424985 1 Li s - 127 2.141748 7 Li s 69 2.113361 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.554055D-01 - MO Center= 2.7D-02, 1.9D+00, 4.8D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.644016 1 Li s 73 -4.110006 5 Li s - 131 -4.059350 7 Li s 6 -2.658536 1 Li s - 102 -2.059737 6 Li s 10 -1.883136 1 Li s - 127 1.820364 7 Li s 69 1.783105 5 Li s - 33 -1.730070 2 H s 65 1.706405 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.607430D-01 - MO Center= -6.1D-01, -6.9D-01, -6.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.151181 5 Li s 131 -8.079246 7 Li s - 9 -2.778817 1 Li pz 17 2.770804 1 Li pz - 7 2.709574 1 Li px 15 -2.718909 1 Li px - 65 -2.255322 5 Li s 123 2.194391 7 Li s - 28 -2.023596 1 Li dyz 25 1.994396 1 Li dxy - - Vector 82 Occ=0.000000D+00 E= 3.673312D-01 - MO Center= -3.3D-01, -1.1D-01, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.534024 1 Li s 6 2.147000 1 Li s - 98 -1.892922 6 Li s 14 -1.601541 1 Li s - 33 1.393154 2 H s 123 1.350808 7 Li s - 53 1.280478 4 H s 102 1.276930 6 Li s - 27 -1.220401 1 Li dyy 65 1.199808 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.688856D-01 - MO Center= -4.9D-01, -7.2D-01, -5.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.524580 7 Li s 73 6.447521 5 Li s - 53 -1.722992 4 H s 17 1.700809 1 Li pz - 15 -1.662754 1 Li px 33 1.646781 2 H s - 9 -1.351929 1 Li pz 7 1.290145 1 Li px - 123 1.274983 7 Li s 65 -1.251511 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.824838D-01 - MO Center= -3.2D-01, -9.8D-01, -2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.110275 1 Li s 102 -4.024847 6 Li s - 73 -3.918172 5 Li s 131 -3.848974 7 Li s - 32 1.640419 2 H s 52 1.602837 4 H s - 94 -1.282229 6 Li s 16 1.251466 1 Li py - 98 -1.226026 6 Li s 15 0.990561 1 Li px - - Vector 85 Occ=0.000000D+00 E= 3.860899D-01 - MO Center= -1.9D-02, -8.4D-01, -6.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.665380 7 Li s 73 -1.505300 5 Li s - 53 1.161355 4 H s 33 -1.149239 2 H s - 7 0.730373 1 Li px 9 -0.709373 1 Li pz - 66 0.712513 5 Li px 126 -0.688440 7 Li pz - 141 0.633097 7 Li dxx 88 -0.625667 5 Li dzz - - Vector 86 Occ=0.000000D+00 E= 3.938278D-01 - MO Center= -1.4D-01, -3.6D-01, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.222009 5 Li s 131 -1.801421 7 Li s - 9 1.427845 1 Li pz 7 -1.219954 1 Li px - 146 -1.163003 7 Li dzz 123 1.140182 7 Li s - 65 -1.124850 5 Li s 66 -1.121208 5 Li px - 83 1.103391 5 Li dxx 126 1.076116 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.942446D-01 - MO Center= -3.4D-01, -1.1D+00, -3.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.419423 1 Li s 131 -2.739553 7 Li s - 73 -2.420205 5 Li s 94 -2.332429 6 Li s - 33 -2.209083 2 H s 53 -2.201016 4 H s - 117 1.790353 6 Li dzz 112 1.777963 6 Li dxx - 115 1.698331 6 Li dyy 7 -1.330224 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.004464D-01 - MO Center= -1.3D-01, -5.5D-01, -1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.916999 2 H s 53 2.901332 4 H s - 98 -1.943705 6 Li s 26 1.235206 1 Li dxz - 95 1.006367 6 Li px 97 0.990256 6 Li pz - 69 -0.975740 5 Li s 127 -0.974609 7 Li s - 67 0.952626 5 Li py 125 0.952099 7 Li py - - Vector 89 Occ=0.000000D+00 E= 4.070805D-01 - MO Center= 1.8D-01, -1.0D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.351796 1 Li s 102 -3.791239 6 Li s - 10 -1.346432 1 Li s 96 1.232972 6 Li py - 6 -1.218258 1 Li s 73 -1.195041 5 Li s - 131 -1.190576 7 Li s 92 -0.911022 6 Li py - 8 -0.887711 1 Li py 65 -0.890185 5 Li s - - Vector 90 Occ=0.000000D+00 E= 4.201022D-01 - MO Center= -7.9D-01, -9.7D-01, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.828249 1 Li pz 7 2.778053 1 Li px - 33 -2.290496 2 H s 53 2.278640 4 H s - 73 -1.963086 5 Li s 146 1.972650 7 Li dzz - 83 -1.956229 5 Li dxx 131 1.963076 7 Li s - 126 -1.823146 7 Li pz 66 1.808086 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.257081D-01 - MO Center= -8.6D-02, -1.4D+00, -8.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.658624 1 Li s 26 -4.244646 1 Li dxz - 7 -3.170030 1 Li px 9 -3.092961 1 Li pz - 95 -3.060272 6 Li px 97 -2.996531 6 Li pz - 114 2.661817 6 Li dxz 112 2.586282 6 Li dxx - 117 2.536428 6 Li dzz 73 -2.398394 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.474419D-01 - MO Center= -8.0D-01, -1.7D+00, -7.9D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.170054 1 Li s 131 -2.965182 7 Li s - 73 -2.931788 5 Li s 32 -2.292618 2 H s - 52 -2.159980 4 H s 102 -2.058271 6 Li s - 8 -1.925617 1 Li py 6 -1.391381 1 Li s - 26 1.182020 1 Li dxz 9 1.130474 1 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.553076D-01 - MO Center= 1.6D-02, -8.7D-01, -8.3D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.128509 2 H s 52 -3.929438 4 H s - 9 -3.800767 1 Li pz 7 3.720265 1 Li px - 95 2.474499 6 Li px 97 -2.418586 6 Li pz - 127 -2.087829 7 Li s 69 2.062303 5 Li s - 65 1.774524 5 Li s 123 -1.736179 7 Li s - - Vector 94 Occ=0.000000D+00 E= 4.624666D-01 - MO Center= -4.3D-01, -1.2D+00, -4.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.138369 4 H s 32 4.879038 2 H s - 53 2.733860 4 H s 33 2.659606 2 H s - 98 -2.376977 6 Li s 124 -2.242682 7 Li px - 68 -2.228751 5 Li pz 102 1.999985 6 Li s - 141 -1.894492 7 Li dxx 88 -1.854457 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.709143D-01 - MO Center= 4.0D-01, 3.0D+00, 4.1D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.765616 7 Li s 73 1.747319 5 Li s - 9 -1.585503 1 Li pz 7 1.576840 1 Li px - 52 -1.473356 4 H s 32 1.380080 2 H s - 127 1.148485 7 Li s 69 -1.114637 5 Li s - 97 -0.832888 6 Li pz 95 0.798229 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.773632D-01 - MO Center= -3.7D-01, -1.2D-01, -3.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.746452 1 Li dzz 24 3.724474 1 Li dxx - 6 -2.676386 1 Li s 27 2.147471 1 Li dyy - 10 -2.077354 1 Li s 7 1.907337 1 Li px - 9 1.913966 1 Li pz 95 1.767270 6 Li px - 97 1.765243 6 Li pz 98 1.635189 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.992687D-01 - MO Center= -1.4D-01, -1.4D+00, -1.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.112056 2 H s 52 -5.062101 4 H s - 68 2.071453 5 Li pz 124 -2.069869 7 Li px - 88 1.781181 5 Li dzz 141 -1.785489 7 Li dxx - 131 1.587888 7 Li s 73 -1.556791 5 Li s - 87 -1.292159 5 Li dyz 142 1.288042 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.112552D-01 - MO Center= 1.2D-01, 1.6D+00, 1.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.353530 6 Li s 33 -2.728913 2 H s - 53 -2.729996 4 H s 29 -2.405257 1 Li dzz - 24 -2.387495 1 Li dxx 102 -1.935433 6 Li s - 52 1.685791 4 H s 32 1.677044 2 H s - 8 -1.579153 1 Li py 73 1.434783 5 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781246D+00 - MO Center= -2.8D+00, -4.5D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586863 7 Li s 119 0.437412 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780985D+00 - MO Center= 1.4D+00, -4.3D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586860 5 Li s 61 0.437414 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772738D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587258 6 Li s 90 0.435439 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749461D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587221 1 Li s 2 0.433658 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.523153D-01 - MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246691 3 H s 148 0.246164 8 H s - 42 0.190889 3 H s 149 0.188451 8 H s - 40 0.182222 3 H s 147 0.182097 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.879725D-01 - MO Center= 7.6D-02, -1.3D+00, 7.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.296236 2 H s 52 0.294801 4 H s - 94 0.185571 6 Li s 6 0.179230 1 Li s - 31 0.168740 2 H s 51 0.168054 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.589453D-01 - MO Center= 8.2D-02, -1.3D+00, 6.2D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.328195 2 H s 52 -0.328935 4 H s - 31 0.188514 2 H s 51 -0.189111 4 H s - 65 -0.157654 5 Li s 123 0.156911 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.591906D-01 - MO Center= -1.1D+00, -7.6D-02, -1.0D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.429073 7 Li s 65 0.421261 5 Li s - 127 0.418094 7 Li s 69 0.412032 5 Li s - 102 -0.272758 6 Li s 14 0.253139 1 Li s - 98 -0.196749 6 Li s 124 -0.176809 7 Li px - 68 -0.173590 5 Li pz 33 -0.151040 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.553131D-01 - MO Center= -9.1D-01, 1.2D-02, -9.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.512829 5 Li s 131 -0.512575 7 Li s - 65 0.429450 5 Li s 123 -0.422823 7 Li s - 69 0.404869 5 Li s 127 -0.397411 7 Li s - 53 -0.212534 4 H s 33 0.209675 2 H s - 68 -0.200082 5 Li pz 124 0.196712 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.460458D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.702714 6 Li s 102 0.353578 6 Li s - 94 0.309126 6 Li s 33 -0.167375 2 H s - 53 -0.167192 4 H s 6 -0.162759 1 Li s - 95 0.159012 6 Li px 97 0.156618 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.289834D-01 - MO Center= -7.7D-01, -2.3D+00, -7.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.238643 1 Li s 10 0.677705 1 Li s - 102 -0.423586 6 Li s 73 -0.367604 5 Li s - 131 -0.364323 7 Li s 33 -0.301514 2 H s - 53 -0.302674 4 H s 6 0.211178 1 Li s - 98 0.207982 6 Li s - - Vector 12 Occ=0.000000D+00 E=-1.156601D-01 - MO Center= -5.2D-01, -7.2D-01, -5.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.373468 1 Li s 70 0.250877 5 Li px - 130 0.250500 7 Li pz 100 -0.210059 6 Li py - 129 -0.168767 7 Li py 71 -0.167833 5 Li py - 99 -0.165344 6 Li px 101 -0.163108 6 Li pz - 6 -0.160280 1 Li s - - Vector 13 Occ=0.000000D+00 E=-1.072130D-01 - MO Center= -8.9D-02, -5.1D-01, -9.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.569685 5 Li s 131 -1.570406 7 Li s - 33 0.614146 2 H s 53 -0.614247 4 H s - 17 0.568855 1 Li pz 15 -0.559062 1 Li px - 101 -0.338287 6 Li pz 99 0.331896 6 Li px - 128 -0.286457 7 Li px 72 0.283599 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.001515D-01 - MO Center= -2.3D-01, -1.3D+00, -2.2D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.443827 5 Li py 129 -0.445673 7 Li py - 33 -0.339771 2 H s 53 0.341228 4 H s - 101 0.312082 6 Li pz 99 -0.309253 6 Li px - 70 -0.216558 5 Li px 130 0.215675 7 Li pz - 73 -0.174143 5 Li s 131 0.169782 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.659154D-02 - MO Center= 6.4D-01, -4.8D-01, 6.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.162948 6 Li s 14 -1.491317 1 Li s - 43 -0.829709 3 H s 100 0.755178 6 Li py - 150 0.732055 8 H s 103 -0.352532 6 Li px - 105 -0.345156 6 Li pz 104 0.322753 6 Li py - 15 -0.276500 1 Li px 17 -0.265804 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.783489D-02 - MO Center= -1.4D-01, -4.1D-01, -1.4D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.713896 6 Li s 14 -1.495183 1 Li s - 33 -0.706575 2 H s 53 -0.707842 4 H s - 12 -0.543914 1 Li py 72 0.469594 5 Li pz - 128 0.467509 7 Li px 69 0.417706 5 Li s - 103 -0.410005 6 Li px 127 0.411518 7 Li s - - Vector 17 Occ=0.000000D+00 E=-7.465245D-02 - MO Center= 4.7D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.129686 2 H s 53 -1.130919 4 H s - 131 -0.995934 7 Li s 73 0.974753 5 Li s - 101 -0.862193 6 Li pz 99 0.845326 6 Li px - 70 -0.485805 5 Li px 130 0.487436 7 Li pz - 134 0.367591 7 Li pz 74 -0.363131 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.351742D-02 - MO Center= 3.6D-01, -7.5D-01, 3.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.355818 6 Li s 73 -2.127412 5 Li s - 131 -2.103466 7 Li s 150 1.178553 8 H s - 43 -1.020836 3 H s 10 0.944418 1 Li s - 69 -0.894512 5 Li s 127 -0.897155 7 Li s - 104 0.705551 6 Li py 72 -0.622811 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.877506D-02 - MO Center= 1.1D+00, 1.2D+00, 1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.004602 1 Li s 102 -5.637555 6 Li s - 73 -2.723062 5 Li s 131 -2.716159 7 Li s - 10 0.892239 1 Li s 150 -0.845877 8 H s - 103 0.829036 6 Li px 105 0.820966 6 Li pz - 15 0.731259 1 Li px 16 0.729029 1 Li py - - Vector 20 Occ=0.000000D+00 E=-6.562351D-02 - MO Center= -2.0D-01, 1.0D+00, -2.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.056474 6 Li s 73 -5.481719 5 Li s - 131 -5.441838 7 Li s 14 2.741319 1 Li s - 43 -1.679172 3 H s 98 1.513441 6 Li s - 150 1.277561 8 H s 76 -1.133577 5 Li pz - 103 -1.108482 6 Li px 105 -1.111724 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.314893D-02 - MO Center= -7.1D-01, -3.1D+00, -7.2D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.500785 1 Li s 102 -2.501884 6 Li s - 33 -1.190665 2 H s 53 -1.190747 4 H s - 10 -1.176214 1 Li s 15 1.160513 1 Li px - 17 1.133092 1 Li pz 98 0.721146 6 Li s - 11 0.547951 1 Li px 13 0.536710 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.057993D-02 - MO Center= 3.8D-01, 2.2D-01, 4.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.024031 7 Li s 73 2.873178 5 Li s - 103 -1.323326 6 Li px 105 1.312129 6 Li pz - 132 -1.263395 7 Li px 76 1.230121 5 Li pz - 101 0.976693 6 Li pz 99 -0.970511 6 Li px - 17 -0.887223 1 Li pz 15 0.855023 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.316197D-02 - MO Center= -1.1D+00, -2.4D-01, -1.1D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.398423 1 Li s 73 -3.140967 5 Li s - 131 -3.108571 7 Li s 10 1.355109 1 Li s - 74 1.156100 5 Li px 134 1.161755 7 Li pz - 16 0.926468 1 Li py 98 0.887494 6 Li s - 76 -0.843686 5 Li pz 132 -0.824348 7 Li px - - Vector 24 Occ=0.000000D+00 E=-5.237010D-02 - MO Center= 2.6D+00, -1.1D+00, 2.5D+00, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.129812 1 Li s 102 -13.429831 6 Li s - 10 3.052138 1 Li s 103 2.982285 6 Li px - 105 2.936555 6 Li pz 98 -2.904700 6 Li s - 15 2.099374 1 Li px 17 2.063641 1 Li pz - 150 -1.488072 8 H s 43 1.457685 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.054525D-02 - MO Center= -1.7D+00, 6.0D-01, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.113433 5 Li pz 131 -1.114067 7 Li s - 132 -1.111862 7 Li px 73 1.093712 5 Li s - 72 0.772143 5 Li pz 128 -0.770964 7 Li px - 69 0.678178 5 Li s 127 -0.675225 7 Li s - 103 -0.613085 6 Li px 53 -0.583230 4 H s - - Vector 26 Occ=0.000000D+00 E=-4.705775D-02 - MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.517239 1 Li s 102 -8.223370 6 Li s - 10 2.935666 1 Li s 73 -2.661573 5 Li s - 131 -2.601737 7 Li s 15 2.059730 1 Li px - 17 2.008128 1 Li pz 16 1.568495 1 Li py - 74 1.023959 5 Li px 134 1.021752 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.578025D-02 - MO Center= -1.2D+00, -2.5D+00, -1.1D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.705206 5 Li s 131 -3.690425 7 Li s - 17 2.777805 1 Li pz 15 -2.740828 1 Li px - 105 -0.888847 6 Li pz 103 0.860653 6 Li px - 134 0.451656 7 Li pz 74 -0.446339 5 Li px - 76 0.352766 5 Li pz 132 -0.345864 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.271858D-02 - MO Center= 6.8D-01, -1.6D+00, 6.4D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.223688 1 Li pz 15 2.148336 1 Li px - 103 -1.456267 6 Li px 105 1.416225 6 Li pz - 133 -1.107043 7 Li py 75 1.087808 5 Li py - 132 -1.026076 7 Li px 76 1.007347 5 Li pz - 127 0.471929 7 Li s 69 -0.465193 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.983909D-02 - MO Center= 2.6D-02, -1.3D+00, 5.4D-03, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.802799 1 Li s 73 -8.466126 5 Li s - 131 -8.494362 7 Li s 16 4.297064 1 Li py - 102 -2.310267 6 Li s 104 1.644253 6 Li py - 17 1.516726 1 Li pz 76 -1.483129 5 Li pz - 15 1.463611 1 Li px 132 -1.441368 7 Li px - - Vector 30 Occ=0.000000D+00 E=-3.877421D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.244936 1 Li s 73 -9.347776 5 Li s - 131 -9.252349 7 Li s 102 7.739062 6 Li s - 16 3.541493 1 Li py 76 -2.290565 5 Li pz - 132 -2.269806 7 Li px 103 -1.310135 6 Li px - 105 -1.299077 6 Li pz 98 1.102472 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.164773D-02 - MO Center= 2.2D-01, -1.3D+00, 2.3D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.225761 1 Li s 73 -18.437916 5 Li s - 131 -17.073685 7 Li s 76 -4.886660 5 Li pz - 132 -4.716587 7 Li px 15 4.126456 1 Li px - 17 3.542607 1 Li pz 104 2.959176 6 Li py - 10 2.020478 1 Li s 74 1.869284 5 Li px - - Vector 32 Occ=0.000000D+00 E=-3.104758D-02 - MO Center= -1.8D-01, -2.3D+00, -1.9D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -43.708114 7 Li s 73 43.245647 5 Li s - 17 16.932071 1 Li pz 15 -16.594161 1 Li px - 134 5.963366 7 Li pz 74 -5.839242 5 Li px - 75 -5.537062 5 Li py 133 5.539003 7 Li py - 132 -4.990507 7 Li px 76 4.899375 5 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.777237D-02 - MO Center= -1.0D+00, -9.4D-01, -1.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.435306 1 Li s 131 -22.614170 7 Li s - 73 -22.498411 5 Li s 16 5.257280 1 Li py - 74 5.264561 5 Li px 134 5.283048 7 Li pz - 76 -2.627499 5 Li pz 132 -2.592545 7 Li px - 102 -2.402394 6 Li s 75 2.205362 5 Li py - - Vector 34 Occ=0.000000D+00 E=-2.711974D-02 - MO Center= 5.1D-02, -5.3D-01, 1.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.483044 7 Li s 73 6.251244 5 Li s - 17 4.869006 1 Li pz 15 -4.827668 1 Li px - 105 -3.964145 6 Li pz 134 3.892655 7 Li pz - 103 3.863098 6 Li px 74 -3.824353 5 Li px - 69 1.134154 5 Li s 127 -1.125881 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.428681D-02 - MO Center= 1.6D+00, -1.2D+00, 1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 47.321078 6 Li s 14 -42.674331 1 Li s - 103 -8.846039 6 Li px 105 -8.706416 6 Li pz - 17 -7.488427 1 Li pz 15 -7.424612 1 Li px - 73 -2.533063 5 Li s 131 -2.139346 7 Li s - 98 -1.951971 6 Li s 150 -1.803715 8 H s - - Vector 36 Occ=0.000000D+00 E=-2.273330D-02 - MO Center= -1.6D+00, 1.9D-01, -1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.851737 5 Li s 131 -17.352544 7 Li s - 76 5.152188 5 Li pz 132 -5.051410 7 Li px - 33 -2.637189 2 H s 53 2.616925 4 H s - 15 -2.574292 1 Li px 105 2.560020 6 Li pz - 17 2.541733 1 Li pz 103 -2.506488 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.163709D-02 - MO Center= -3.0D-01, -6.5D-01, -3.6D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.464298 1 Li s 10 8.675140 1 Li s - 131 -8.011528 7 Li s 73 -7.826202 5 Li s - 69 -4.564437 5 Li s 127 -4.555066 7 Li s - 98 -2.648873 6 Li s 12 2.633063 1 Li py - 130 2.025357 7 Li pz 70 1.978279 5 Li px - - Vector 38 Occ=0.000000D+00 E=-1.843638D-02 - MO Center= -7.8D-01, -8.0D-01, -8.0D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.576486 1 Li s 102 -19.158049 6 Li s - 131 -6.917414 7 Li s 98 -6.846411 6 Li s - 73 -6.478740 5 Li s 17 4.445946 1 Li pz - 15 4.367223 1 Li px 33 3.987999 2 H s - 53 3.977283 4 H s 16 3.538626 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.595809D-02 - MO Center= -4.3D-01, 7.4D-01, -4.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.557187 5 Li s 131 -21.640074 7 Li s - 17 10.182150 1 Li pz 15 -10.102713 1 Li px - 69 -5.977202 5 Li s 127 5.989920 7 Li s - 11 4.289730 1 Li px 13 -4.025748 1 Li pz - 74 -4.031653 5 Li px 134 4.039332 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.524071D-02 - MO Center= -1.4D+00, -1.3D-01, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.008825 6 Li s 131 -9.486125 7 Li s - 10 -8.015321 1 Li s 73 -7.398436 5 Li s - 98 4.613938 6 Li s 103 -3.399088 6 Li px - 105 -3.391876 6 Li pz 13 -3.088268 1 Li pz - 14 -2.949601 1 Li s 132 -2.700917 7 Li px - - Vector 41 Occ=0.000000D+00 E=-1.272211D-02 - MO Center= 2.4D-01, 1.2D+00, 2.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.251816 1 Li s 73 -18.593066 5 Li s - 131 -18.430955 7 Li s 16 6.452288 1 Li py - 74 4.299547 5 Li px 134 4.315445 7 Li pz - 98 -3.726554 6 Li s 102 -3.641054 6 Li s - 10 2.985130 1 Li s 76 -2.809540 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 7.223139D-04 - MO Center= 1.8D-01, -1.5D+00, 1.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.655058 6 Li s 73 -6.696761 5 Li s - 131 -6.470898 7 Li s 69 -5.270961 5 Li s - 127 -5.249081 7 Li s 98 -5.166369 6 Li s - 10 4.935846 1 Li s 33 3.037589 2 H s - 53 3.017382 4 H s 103 -2.605011 6 Li px - - Vector 43 Occ=0.000000D+00 E= 2.277757D-03 - MO Center= -2.4D-01, 3.6D-01, -2.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.106418 1 Li s 73 -7.950900 5 Li s - 131 -7.787706 7 Li s 76 -1.475400 5 Li pz - 132 -1.442289 7 Li px 74 1.382432 5 Li px - 134 1.382041 7 Li pz 69 1.175782 5 Li s - 127 1.160442 7 Li s 16 1.100886 1 Li py - - Vector 44 Occ=0.000000D+00 E= 4.719658D-03 - MO Center= -4.1D-01, -2.5D+00, -4.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.785761 5 Li s 131 -21.883509 7 Li s - 17 10.509663 1 Li pz 15 -10.315492 1 Li px - 134 2.901937 7 Li pz 53 2.839820 4 H s - 74 -2.846058 5 Li px 33 -2.812590 2 H s - 75 -2.698757 5 Li py 133 2.688980 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.806702D-03 - MO Center= -6.1D-01, -4.1D-01, -6.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.104957 1 Li s 102 -9.226644 6 Li s - 131 -8.038128 7 Li s 73 -7.436043 5 Li s - 17 3.133664 1 Li pz 15 3.019843 1 Li px - 132 -2.144883 7 Li px 76 -2.085803 5 Li pz - 10 -1.749152 1 Li s 105 1.536144 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 8.101769D-03 - MO Center= -9.7D-01, -1.6D+00, -8.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 14.425965 5 Li s 131 -13.796807 7 Li s - 15 -4.575765 1 Li px 17 4.485802 1 Li pz - 33 -3.581788 2 H s 53 3.536113 4 H s - 75 -2.410466 5 Li py 133 2.310832 7 Li py - 76 1.672217 5 Li pz 74 -1.578952 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.623925D-02 - MO Center= -6.3D-01, -3.6D-01, -6.0D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.234952 5 Li s 131 -19.928723 7 Li s - 17 5.647782 1 Li pz 15 -5.556791 1 Li px - 33 -4.457015 2 H s 53 4.407783 4 H s - 76 3.287642 5 Li pz 132 -3.194266 7 Li px - 134 3.048768 7 Li pz 74 -3.028377 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.717625D-02 - MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.688555 6 Li s 131 -16.219639 7 Li s - 73 -15.653817 5 Li s 14 9.896171 1 Li s - 98 -8.202517 6 Li s 132 -3.839291 7 Li px - 76 -3.765602 5 Li pz 103 -3.503809 6 Li px - 105 -3.396226 6 Li pz 16 3.088448 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.346937D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.542764 1 Li s 102 -21.754297 6 Li s - 15 4.668358 1 Li px 17 4.607767 1 Li pz - 103 3.854370 6 Li px 105 3.781761 6 Li pz - 10 -3.650415 1 Li s 98 3.630563 6 Li s - 16 2.234848 1 Li py 127 -1.548176 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.837577D-02 - MO Center= -5.6D-01, -5.7D-01, -5.1D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.890777 7 Li s 73 5.776088 5 Li s - 17 3.678150 1 Li pz 15 -3.607722 1 Li px - 33 2.780775 2 H s 53 -2.742792 4 H s - 134 2.267418 7 Li pz 74 -2.241393 5 Li px - 105 -1.723433 6 Li pz 103 1.698761 6 Li px - - Vector 51 Occ=0.000000D+00 E= 2.978687D-02 - MO Center= -1.0D-01, -1.2D+00, -1.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.208183 7 Li s 73 31.958594 5 Li s - 17 10.654389 1 Li pz 15 -10.441424 1 Li px - 76 4.607474 5 Li pz 132 -4.573035 7 Li px - 53 -4.404341 4 H s 33 4.381565 2 H s - 69 -4.332015 5 Li s 127 4.145841 7 Li s - - Vector 52 Occ=0.000000D+00 E= 3.114461D-02 - MO Center= 4.6D-01, -8.7D-01, 4.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.791171 6 Li s 100 2.361972 6 Li py - 127 -2.274425 7 Li s 102 2.175523 6 Li s - 33 -2.113208 2 H s 99 -2.092562 6 Li px - 69 -2.077223 5 Li s 101 -2.010914 6 Li pz - 73 -1.983134 5 Li s 53 -1.743464 4 H s - - Vector 53 Occ=0.000000D+00 E= 3.330875D-02 - MO Center= -7.8D-01, -1.4D+00, -8.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.668181 1 Li s 73 -16.915083 5 Li s - 102 -16.508059 6 Li s 131 -16.388506 7 Li s - 53 4.820151 4 H s 33 4.701199 2 H s - 16 4.289505 1 Li py 15 3.880906 1 Li px - 17 3.662273 1 Li pz 74 3.167887 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.844909D-02 - MO Center= -6.2D-01, -1.7D+00, -6.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.002546 1 Li s 73 -13.379109 5 Li s - 131 -13.396906 7 Li s 10 -12.429811 1 Li s - 102 -7.257463 6 Li s 69 4.895861 5 Li s - 127 4.886820 7 Li s 33 -4.736950 2 H s - 53 -4.740247 4 H s 98 4.530750 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.938662D-02 - MO Center= -9.3D-01, -1.1D+00, -9.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.310124 1 Li s 131 -7.165363 7 Li s - 73 -7.002135 5 Li s 98 -5.763846 6 Li s - 102 3.426538 6 Li s 10 -3.191672 1 Li s - 16 2.926143 1 Li py 53 2.564644 4 H s - 33 2.485440 2 H s 12 -2.397250 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.591834D-02 - MO Center= 7.1D-02, -5.8D-01, 4.6D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.872050 5 Li s 131 -8.672067 7 Li s - 33 -4.790960 2 H s 53 4.786572 4 H s - 69 -4.487136 5 Li s 127 4.402392 7 Li s - 17 2.289125 1 Li pz 15 -2.270167 1 Li px - 76 1.924516 5 Li pz 132 -1.873216 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.624098D-02 - MO Center= -5.9D-01, -1.2D+00, -6.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.850244 2 H s 53 7.822948 4 H s - 10 -7.062304 1 Li s 102 2.628573 6 Li s - 11 -2.212329 1 Li px 13 -2.118812 1 Li pz - 14 -1.546021 1 Li s 12 -1.444124 1 Li py - 98 -1.366770 6 Li s 94 -1.342971 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.984535D-02 - MO Center= 4.9D-01, 3.4D+00, 5.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.148621 6 Li s 14 -12.991394 1 Li s - 150 -5.327552 8 H s 43 5.250512 3 H s - 73 -3.157226 5 Li s 103 -3.078000 6 Li px - 105 -3.039798 6 Li pz 131 -2.878748 7 Li s - 42 -2.703908 3 H s 149 2.707990 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.182871D-02 - MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.668873 5 Li s 131 5.631391 7 Li s - 69 5.567311 5 Li s 127 -5.592562 7 Li s - 13 4.033458 1 Li pz 11 -3.900729 1 Li px - 15 2.962590 1 Li px 17 -2.952475 1 Li pz - 130 1.971222 7 Li pz 70 -1.920521 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.862415D-02 - MO Center= 3.4D-02, -8.6D-01, -8.9D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.455416 1 Li s 98 -6.124006 6 Li s - 131 -4.820070 7 Li s 73 -4.693909 5 Li s - 53 4.051940 4 H s 10 4.028412 1 Li s - 33 3.991858 2 H s 69 -3.278839 5 Li s - 127 -3.130605 7 Li s 99 1.719813 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.151893D-01 - MO Center= -6.2D-01, -6.3D-01, -5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.472725 2 H s 53 -2.443807 4 H s - 13 -1.063451 1 Li pz 11 1.030658 1 Li px - 52 0.935120 4 H s 32 -0.925781 2 H s - 83 0.597239 5 Li dxx 146 -0.594810 7 Li dzz - 131 -0.506119 7 Li s 73 0.469544 5 Li s - - Vector 62 Occ=0.000000D+00 E= 1.207891D-01 - MO Center= -1.4D-01, -1.0D+00, -1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.674852 1 Li s 53 -2.275773 4 H s - 33 -2.126625 2 H s 14 1.862459 1 Li s - 98 -1.625033 6 Li s 131 -1.186744 7 Li s - 94 1.174187 6 Li s 73 -1.108810 5 Li s - 11 0.940363 1 Li px 99 0.913591 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.233745D-01 - MO Center= -2.2D-01, -8.8D-01, -2.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.782518 2 H s 53 -3.663747 4 H s - 13 -1.766639 1 Li pz 11 1.704258 1 Li px - 73 1.255117 5 Li s 131 -1.239862 7 Li s - 17 1.013343 1 Li pz 15 -0.983029 1 Li px - 69 -0.924915 5 Li s 127 0.899747 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.371789D-01 - MO Center= -5.4D-01, -8.9D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.647973 1 Li s 98 -2.685872 6 Li s - 33 2.268523 2 H s 53 2.271799 4 H s - 69 -2.255073 5 Li s 127 -2.242803 7 Li s - 14 1.275997 1 Li s 6 -0.907463 1 Li s - 99 0.879736 6 Li px 101 0.867599 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.485506D-01 - MO Center= -6.6D-01, -6.9D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.635846 5 Li s 131 -3.602211 7 Li s - 33 -3.300557 2 H s 53 3.299950 4 H s - 17 1.557206 1 Li pz 15 -1.534739 1 Li px - 69 -1.325236 5 Li s 127 1.301901 7 Li s - 85 -0.901012 5 Li dxz 143 0.889171 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.579462D-01 - MO Center= -5.2D-01, -7.2D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.773131 1 Li s 98 -3.858863 6 Li s - 33 3.134275 2 H s 53 3.113736 4 H s - 69 -1.952277 5 Li s 127 -1.945834 7 Li s - 12 1.297738 1 Li py 102 1.279299 6 Li s - 6 -1.159577 1 Li s 84 1.120446 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.703036D-01 - MO Center= 1.2D-01, -1.0D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.085028 2 H s 53 -1.079876 4 H s - 142 0.956818 7 Li dxy 87 -0.947421 5 Li dyz - 116 -0.925777 6 Li dyz 32 0.909488 2 H s - 52 -0.908156 4 H s 113 0.912056 6 Li dxy - 73 -0.684275 5 Li s 131 0.664217 7 Li s - - Vector 68 Occ=0.000000D+00 E= 1.894419D-01 - MO Center= -1.7D-01, -7.0D-01, -1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.492693 6 Li s 10 2.280860 1 Li s - 14 -2.274667 1 Li s 98 -1.808718 6 Li s - 73 -1.131067 5 Li s 131 -1.106167 7 Li s - 87 -1.023101 5 Li dyz 142 -1.019046 7 Li dxy - 103 -0.783093 6 Li px 105 -0.774257 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.058578D-01 - MO Center= 9.1D-02, -1.3D+00, 8.6D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.827768 1 Li s 33 3.648629 2 H s - 53 3.604261 4 H s 69 -3.024597 5 Li s - 127 -3.022720 7 Li s 10 2.949939 1 Li s - 73 -2.064697 5 Li s 131 -2.015893 7 Li s - 98 -1.973289 6 Li s 114 1.583272 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.181161D-01 - MO Center= -4.4D-01, -1.3D+00, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.423696 4 H s 33 3.350654 2 H s - 131 3.230016 7 Li s 73 -3.201649 5 Li s - 17 -1.833436 1 Li pz 15 1.798388 1 Li px - 9 -1.297149 1 Li pz 7 1.276378 1 Li px - 84 -1.063438 5 Li dxy 145 1.066551 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.204825D-01 - MO Center= 1.8D-01, -1.1D+00, 1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.314706 6 Li s 14 -4.022463 1 Li s - 73 2.464397 5 Li s 131 2.460502 7 Li s - 33 -2.123262 2 H s 53 -2.109290 4 H s - 10 2.028994 1 Li s 127 -1.973279 7 Li s - 69 -1.953170 5 Li s 99 -1.439413 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.395910D-01 - MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.938901 6 Li s 33 5.414474 2 H s - 53 5.403408 4 H s 14 4.716247 1 Li s - 6 -1.736755 1 Li s 131 -1.522499 7 Li s - 73 -1.467765 5 Li s 99 1.444251 6 Li px - 101 1.428590 6 Li pz 102 -1.260724 6 Li s - - Vector 73 Occ=0.000000D+00 E= 2.439764D-01 - MO Center= -1.5D-02, -1.1D+00, -1.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.308822 2 H s 53 -3.292209 4 H s - 73 -2.810119 5 Li s 131 2.782726 7 Li s - 69 2.720836 5 Li s 127 -2.711968 7 Li s - 32 2.040033 2 H s 52 -2.028125 4 H s - 65 1.076907 5 Li s 123 -1.073208 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.597327D-01 - MO Center= -9.2D-01, -1.3D+00, -8.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.372513 1 Li dzz 24 1.363016 1 Li dxx - 52 -1.267111 4 H s 32 1.165829 2 H s - 127 0.868283 7 Li s 69 -0.813842 5 Li s - 146 -0.609814 7 Li dzz 83 0.600226 5 Li dxx - 128 0.553032 7 Li px 72 -0.544887 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.735251D-01 - MO Center= 1.6D-01, -1.0D+00, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.226552 1 Li s 53 5.235186 4 H s - 33 5.192646 2 H s 94 -4.351448 6 Li s - 32 4.319721 2 H s 52 4.306295 4 H s - 131 -3.997455 7 Li s 73 -3.895454 5 Li s - 65 -2.942037 5 Li s 123 -2.899036 7 Li s - - Vector 76 Occ=0.000000D+00 E= 2.786413D-01 - MO Center= -6.3D-01, -9.2D-01, -6.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.591165 1 Li s 102 -4.472541 6 Li s - 131 -3.020377 7 Li s 73 -3.003877 5 Li s - 33 -1.581682 2 H s 53 -1.558201 4 H s - 98 1.342507 6 Li s 27 1.156257 1 Li dyy - 52 1.101275 4 H s 32 1.092896 2 H s - - Vector 77 Occ=0.000000D+00 E= 2.971423D-01 - MO Center= -3.2D-01, -1.0D+00, -3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.955773 5 Li s 131 -9.872218 7 Li s - 33 -5.462090 2 H s 53 5.455290 4 H s - 32 -4.879870 2 H s 52 4.868438 4 H s - 65 -3.307707 5 Li s 123 3.265360 7 Li s - 68 -3.224142 5 Li pz 124 3.180077 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.037807D-01 - MO Center= -8.6D-02, -1.0D+00, -9.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.618787 1 Li s 102 -8.144615 6 Li s - 10 -7.051064 1 Li s 6 -3.662554 1 Li s - 94 3.257261 6 Li s 7 -3.201374 1 Li px - 9 -3.151274 1 Li pz 98 2.911336 6 Li s - 73 -2.700257 5 Li s 131 -2.693930 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.280592D-01 - MO Center= -1.9D-01, -5.8D-01, -1.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.178064 6 Li s 14 -3.349025 1 Li s - 131 -3.109900 7 Li s 94 -3.048560 6 Li s - 73 -2.905392 5 Li s 26 2.719382 1 Li dxz - 123 2.629190 7 Li s 65 2.578306 5 Li s - 98 -2.472998 6 Li s 95 2.260107 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.488744D-01 - MO Center= -4.0D-01, -5.4D-01, -4.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.372280 5 Li s 131 -10.170512 7 Li s - 17 3.362194 1 Li pz 33 3.375050 2 H s - 53 -3.357245 4 H s 15 -3.312869 1 Li px - 32 2.985118 2 H s 52 -2.930222 4 H s - 9 -2.771856 1 Li pz 7 2.735410 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.516360D-01 - MO Center= 8.2D-02, 2.1D+00, 1.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.608555 1 Li s 131 -4.155806 7 Li s - 73 -3.719248 5 Li s 6 -2.398615 1 Li s - 102 -2.310970 6 Li s 10 -1.712765 1 Li s - 127 1.508823 7 Li s 42 -1.469249 3 H s - 98 1.442634 6 Li s 69 1.424121 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.579743D-01 - MO Center= -2.0D-01, -3.4D-01, 6.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.850171 1 Li s 10 -3.297558 1 Li s - 6 -2.174582 1 Li s 73 -2.001493 5 Li s - 131 -1.738071 7 Li s 33 -1.119512 2 H s - 127 1.081448 7 Li s 27 1.072731 1 Li dyy - 26 1.003988 1 Li dxz 53 -0.957597 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.608409D-01 - MO Center= -5.3D-01, -8.5D-01, -7.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.120722 7 Li s 73 -1.866433 5 Li s - 53 1.644217 4 H s 33 -1.551807 2 H s - 25 1.398283 1 Li dxy 28 -1.387207 1 Li dyz - 69 -1.330543 5 Li s 127 1.197888 7 Li s - 85 1.032705 5 Li dxz 143 -0.965140 7 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.632883D-01 - MO Center= -7.9D-01, -3.3D-01, -7.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -0.793233 5 Li s 127 0.783511 7 Li s - 125 -0.776165 7 Li py 67 0.751529 5 Li py - 66 -0.705499 5 Li px 126 0.703191 7 Li pz - 70 0.675515 5 Li px 130 -0.676377 7 Li pz - 121 0.660913 7 Li py 63 -0.646735 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.695878D-01 - MO Center= -5.4D-01, -5.6D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.609371 1 Li s 102 -4.301949 6 Li s - 73 -4.036484 5 Li s 131 -4.016205 7 Li s - 33 -1.548231 2 H s 53 -1.551614 4 H s - 16 1.241298 1 Li py 6 -1.233115 1 Li s - 15 1.087503 1 Li px 17 1.067638 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.767861D-01 - MO Center= -3.9D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.124016 1 Li s 53 2.927407 4 H s - 33 2.909607 2 H s 98 -2.657649 6 Li s - 10 1.929430 1 Li s 6 1.401338 1 Li s - 32 1.280954 2 H s 52 1.277292 4 H s - 67 1.119352 5 Li py 125 1.107845 7 Li py - - Vector 87 Occ=0.000000D+00 E= 3.831355D-01 - MO Center= 2.1D-01, -1.0D+00, 2.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.787573 2 H s 53 -1.757562 4 H s - 13 -0.698315 1 Li pz 11 0.691152 1 Li px - 99 0.605882 6 Li px 101 -0.604920 6 Li pz - 31 0.587549 2 H s 51 -0.589320 4 H s - 9 0.561528 1 Li pz 125 0.563443 7 Li py - - Vector 88 Occ=0.000000D+00 E= 3.874577D-01 - MO Center= -4.2D-01, -1.1D+00, -4.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.423589 1 Li s 73 -3.771946 5 Li s - 131 -3.746436 7 Li s 94 -2.635542 6 Li s - 98 -1.784153 6 Li s 115 1.752278 6 Li dyy - 112 1.696888 6 Li dxx 117 1.693040 6 Li dzz - 102 1.569431 6 Li s 7 -1.258803 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.965338D-01 - MO Center= 6.3D-01, -9.8D-01, 6.0D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.925920 1 Li s 102 -2.946687 6 Li s - 96 1.516398 6 Li py 92 -1.076339 6 Li py - 33 1.053295 2 H s 53 1.031282 4 H s - 100 -1.011217 6 Li py 94 -0.969476 6 Li s - 65 -0.883955 5 Li s 123 -0.867204 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.010501D-01 - MO Center= -5.5D-01, -9.6D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.801435 1 Li pz 7 2.774055 1 Li px - 131 2.240683 7 Li s 73 -2.222665 5 Li s - 126 -2.047516 7 Li pz 66 2.021700 5 Li px - 146 2.010499 7 Li dzz 83 -1.988143 5 Li dxx - 53 1.950741 4 H s 33 -1.926827 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.159319D-01 - MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.951385 1 Li s 26 -3.647854 1 Li dxz - 73 -3.131863 5 Li s 131 -3.114084 7 Li s - 6 -2.043841 1 Li s 95 -1.901860 6 Li px - 7 -1.889605 1 Li px 9 -1.853301 1 Li pz - 97 -1.843903 6 Li pz 114 1.838014 6 Li dxz - - Vector 92 Occ=0.000000D+00 E= 4.223620D-01 - MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.979749 1 Li s 26 2.602613 1 Li dxz - 7 2.543550 1 Li px 9 2.489152 1 Li pz - 95 2.258860 6 Li px 97 2.224768 6 Li pz - 114 -2.024827 6 Li dxz 112 -1.718572 6 Li dxx - 117 -1.688827 6 Li dzz 73 -1.554989 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.474127D-01 - MO Center= 6.1D-02, -1.1D+00, -3.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 6.138095 2 H s 9 -3.531188 1 Li pz - 7 3.177136 1 Li px 95 3.178253 6 Li px - 68 -2.482896 5 Li pz 83 -2.403150 5 Li dxx - 112 -2.331588 6 Li dxx 88 -2.316714 5 Li dzz - 66 2.137736 5 Li px 33 2.123857 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.480085D-01 - MO Center= -4.1D-01, -1.2D+00, -5.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.415984 4 H s 97 3.112444 6 Li pz - 14 -3.063411 1 Li s 124 -2.853707 7 Li px - 53 2.734574 4 H s 117 -2.552044 6 Li dzz - 141 -2.494696 7 Li dxx 146 -2.460734 7 Li dzz - 7 -2.440376 1 Li px 126 2.236026 7 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.676882D-01 - MO Center= -3.4D-01, -2.0D-01, -3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.791603 1 Li dxx 29 3.801840 1 Li dzz - 6 -2.622903 1 Li s 7 2.429567 1 Li px - 9 2.422931 1 Li pz 10 -2.245804 1 Li s - 27 2.168036 1 Li dyy 32 -2.036844 2 H s - 52 -2.028120 4 H s 98 1.976673 6 Li s - - Vector 96 Occ=0.000000D+00 E= 4.691003D-01 - MO Center= 4.5D-01, 3.2D+00, 4.6D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.374560 7 Li s 73 1.367044 5 Li s - 127 1.200743 7 Li s 69 -1.170030 5 Li s - 7 1.148987 1 Li px 9 -1.151087 1 Li pz - 52 -1.060500 4 H s 32 1.006670 2 H s - 97 -0.648643 6 Li pz 95 0.632930 6 Li px - - Vector 97 Occ=0.000000D+00 E= 4.888841D-01 - MO Center= -1.7D-01, -1.4D+00, -1.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.804319 2 H s 52 -4.761905 4 H s - 68 1.910809 5 Li pz 124 -1.918406 7 Li px - 141 -1.688324 7 Li dxx 88 1.677699 5 Li dzz - 131 1.519419 7 Li s 73 -1.495462 5 Li s - 87 -1.160815 5 Li dyz 142 1.161362 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.073252D-01 - MO Center= 2.8D-01, 1.9D+00, 2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.353958 6 Li s 33 -2.549926 2 H s - 53 -2.544167 4 H s 102 -2.431370 6 Li s - 29 -1.992254 1 Li dzz 24 -1.978017 1 Li dxx - 32 1.955140 2 H s 52 1.953639 4 H s - 73 1.519766 5 Li s 131 1.473047 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.751 0.903 0.784 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.897 0.787 0.860 0.940 0.975 0.954 0.707 0.853 0.583 0.559 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.609 0.718 0.834 0.744 0.596 0.784 0.815 0.938 0.874 0.840 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.874 0.887 0.872 0.904 0.855 0.915 0.892 0.886 0.910 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.954 0.863 0.818 0.687 0.802 0.855 0.878 0.695 0.728 0.871 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 59 58 60 - overlap 0.803 0.858 0.853 0.701 0.726 0.960 0.900 0.970 0.958 0.948 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.952 0.945 0.954 0.970 0.980 0.989 0.988 0.966 0.968 0.993 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.979 0.963 0.983 0.979 0.978 0.976 0.985 0.977 0.918 0.976 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 84 88 86 89 90 - overlap 0.861 0.891 0.721 0.794 0.733 0.604 0.936 0.662 0.851 0.900 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 96 95 97 98 99 100 - overlap 0.820 0.808 0.833 0.755 0.996 0.948 0.996 0.988 0.979 0.978 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.997 0.994 0.999 0.999 0.998 0.980 0.992 0.978 1.000 0.991 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 120 119 117 118 116 - overlap 0.996 0.927 0.788 0.902 0.618 0.509 0.506 0.566 0.907 0.740 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 125 121 122 126 126 127 128 129 130 - overlap 0.748 0.567 0.882 0.658 0.678 0.716 0.990 0.992 0.990 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.984 0.955 0.983 0.936 0.977 1.000 0.999 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 149 147 151 - overlap 1.000 1.000 1.000 1.000 1.000 0.990 0.974 0.990 0.974 0.968 - - - alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.968 0.998 1.000 0.977 0.977 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46751522 y = -1.36684358 z = -0.46769973 - - moments of inertia (a.u.) - ------------------ - 494.748782992153 -9.501607660243 150.317169620948 - -9.501607660243 620.875261506408 -8.861127122172 - 150.317169620948 -8.861127122172 489.416838351793 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.361885 4.170584 1.155100 -4.963799 - 1 0 1 0 -1.526462 6.674119 5.510782 -13.711363 - 1 0 0 1 0.345739 4.133118 1.173101 -4.960480 - - 2 2 0 0 2.199943 -80.077741 -58.863892 141.141577 - 2 1 1 0 -0.864933 -12.453853 -8.937289 20.526208 - 2 1 0 1 -13.839103 23.882741 26.804086 -64.525930 - 2 0 2 0 -11.008294 -92.262311 -84.714805 165.968822 - 2 0 1 1 -0.944724 -12.443088 -9.017830 20.516193 - 2 0 0 2 2.731075 -81.007853 -59.909563 143.648491 - - Line search: - step= 1.00 grad=-2.1D-04 hess= 5.1D-05 energy= -29.707213 mode=downhill - new step= 2.02 predicted energy= -29.707266 - - -------- - Step 33 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.03743100 -1.63016226 -1.03135865 - 2 h 1.0000 -0.98222475 -1.34910005 1.20284576 - 3 h 1.0000 0.26655798 3.77156689 0.28331055 - 4 h 1.0000 1.19994750 -1.33783869 -1.01018731 - 5 li 3.0000 1.38419245 -0.47603546 -2.82916576 - 6 li 3.0000 1.13318168 -1.49454609 1.10942315 - 7 li 3.0000 -2.80017653 -0.49073737 1.42762651 - 8 h 1.0000 0.86069917 3.71704514 0.87646522 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.2748919784 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -4.9429946447 -14.1214881724 -4.9472837790 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2241.3 - Time prior to 1st pass: 2241.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7072313205 -4.60D+01 2.72D-04 3.03D-05 2245.1 - 1.80D-04 2.98D-05 - d= 0,ls=0.0,diis 2 -29.7072608724 -2.96D-05 8.29D-05 6.33D-06 2248.8 - 3.50D-05 6.37D-06 - d= 0,ls=0.0,diis 3 -29.7072664347 -5.56D-06 5.05D-05 1.31D-06 2252.7 - 1.04D-05 1.14D-06 - d= 0,ls=0.0,diis 4 -29.7072670475 -6.13D-07 4.63D-05 5.68D-07 2256.6 - 5.87D-06 2.70D-07 - d= 0,ls=0.0,diis 5 -29.7072680066 -9.59D-07 2.38D-05 2.17D-07 2260.3 - 3.26D-06 9.31D-08 - d= 0,ls=0.0,diis 6 -29.7072686105 -6.04D-07 9.26D-06 1.14D-08 2264.1 - 1.15D-06 6.12D-09 - - - Total DFT energy = -29.707268610509 - One electron energy = -71.341627034218 - Coulomb energy = 31.194087070809 - Exchange-Corr. energy = -5.834620625504 - Nuclear repulsion energy = 16.274891978404 - - Numeric. integr. density = 15.000002892146 - - Total iterative time = 22.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.780700D+00 - MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587311 7 Li s 119 0.435917 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780421D+00 - MO Center= 1.4D+00, -4.8D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587308 5 Li s 61 0.435923 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773428D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587377 6 Li s 90 0.435301 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749724D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588111 1 Li s 2 0.431238 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.505090D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246856 3 H s 148 0.246460 8 H s - 42 0.192473 3 H s 149 0.191395 8 H s - 40 0.181895 3 H s 147 0.182120 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.919933D-01 - MO Center= 2.3D-02, -1.3D+00, 3.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.269902 2 H s 52 0.266794 4 H s - 94 0.229648 6 Li s 6 0.196760 1 Li s - 31 0.168774 2 H s 51 0.167005 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.619618D-01 - MO Center= 4.1D-02, -1.3D+00, 1.1D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.320530 4 H s 32 0.318304 2 H s - 51 -0.188573 4 H s 31 0.187166 2 H s - 65 -0.156458 5 Li s 123 0.155191 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.660433D-01 - MO Center= -1.5D+00, -6.8D-01, -1.5D+00, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.312012 1 Li s 102 -0.304725 6 Li s - 14 0.238548 1 Li s 6 0.227977 1 Li s - 65 0.220650 5 Li s 123 0.220913 7 Li s - 98 -0.188562 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.444256D-01 - MO Center= -1.4D+00, -2.9D-01, -1.3D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.488194 5 Li s 131 -0.489693 7 Li s - 123 -0.314355 7 Li s 65 0.311599 5 Li s - 127 -0.308877 7 Li s 69 0.305104 5 Li s - 124 0.159882 7 Li px 68 -0.156519 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.306056D-01 - MO Center= 7.1D-01, -5.7D-01, 7.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.737576 6 Li s 69 0.339679 5 Li s - 127 0.337751 7 Li s 98 0.279730 6 Li s - 94 0.264355 6 Li s 14 -0.239284 1 Li s - 6 -0.221443 1 Li s 10 -0.211314 1 Li s - 130 0.152240 7 Li pz 70 0.150464 5 Li px - - Vector 11 Occ=0.000000D+00 E=-1.219685D-01 - MO Center= -1.8D-01, -2.3D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.933456 1 Li s 73 -1.007845 5 Li s - 131 -0.991137 7 Li s 98 0.460296 6 Li s - 102 0.278509 6 Li s 10 0.210961 1 Li s - 16 0.206802 1 Li py 33 -0.185829 2 H s - 53 -0.185037 4 H s 76 -0.183275 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.146159D-01 - MO Center= 3.6D-01, -8.4D-01, 3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.432249 6 Li s 73 -0.490560 5 Li s - 131 -0.489209 7 Li s 14 -0.457730 1 Li s - 99 0.273728 6 Li px 101 0.272085 6 Li pz - 94 0.232096 6 Li s 10 0.217769 1 Li s - 103 -0.188006 6 Li px 105 -0.184172 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.125093D-01 - MO Center= 2.8D-01, -4.3D-01, 2.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.024449 5 Li s 131 -2.031586 7 Li s - 17 0.678640 1 Li pz 15 -0.666281 1 Li px - 33 0.473759 2 H s 53 -0.475962 4 H s - 70 0.338474 5 Li px 130 -0.337347 7 Li pz - 76 0.291048 5 Li pz 132 -0.290172 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.476314D-02 - MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.446822 7 Li py 71 0.444519 5 Li py - 73 0.351566 5 Li s 131 -0.342920 7 Li s - 15 -0.223517 1 Li px 17 0.224192 1 Li pz - 101 0.189184 6 Li pz 133 -0.189815 7 Li py - 75 0.187517 5 Li py 99 -0.188080 6 Li px - - Vector 15 Occ=0.000000D+00 E=-9.136195D-02 - MO Center= 6.2D-01, -6.7D-01, 6.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.347919 6 Li s 14 2.293217 1 Li s - 100 -0.615331 6 Li py 43 0.588765 3 H s - 150 -0.585255 8 H s 104 -0.541206 6 Li py - 15 0.418266 1 Li px 17 0.409701 1 Li pz - 103 0.372159 6 Li px 105 0.364664 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.195476D-02 - MO Center= -6.1D-02, -4.1D-01, -5.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.851388 1 Li s 33 -0.553934 2 H s - 53 -0.555682 4 H s 102 -0.505909 6 Li s - 131 0.378779 7 Li s 73 0.370679 5 Li s - 98 -0.334218 6 Li s 72 0.316075 5 Li pz - 128 0.316801 7 Li px 99 -0.304804 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.828914D-02 - MO Center= -4.8D-01, -3.1D-01, -4.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.816979 7 Li s 69 -0.802731 5 Li s - 33 0.787434 2 H s 102 -0.778490 6 Li s - 53 0.760256 4 H s 14 0.593114 1 Li s - 12 -0.570040 1 Li py 16 -0.559871 1 Li py - 128 -0.511675 7 Li px 104 0.500203 6 Li py - - Vector 18 Occ=0.000000D+00 E=-7.562634D-02 - MO Center= 7.7D-01, -1.1D+00, 7.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.503537 4 H s 33 1.492899 2 H s - 101 -0.767563 6 Li pz 99 0.755185 6 Li px - 73 -0.727924 5 Li s 131 0.721120 7 Li s - 105 -0.651818 6 Li pz 103 0.630898 6 Li px - 72 0.526667 5 Li pz 128 -0.512101 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.141643D-02 - MO Center= -9.3D-01, -1.3D+00, -9.1D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.994476 1 Li s 102 -6.745989 6 Li s - 103 0.990858 6 Li px 105 0.972625 6 Li pz - 73 -0.885760 5 Li s 131 -0.872458 7 Li s - 98 0.755439 6 Li s 150 -0.734254 8 H s - 15 0.701549 1 Li px 17 0.680299 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.038732D-02 - MO Center= -1.0D+00, -6.7D-02, -9.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.507461 1 Li s 131 -4.956449 7 Li s - 73 -4.900238 5 Li s 102 2.695617 6 Li s - 98 1.095187 6 Li s 33 -1.051365 2 H s - 53 -1.048510 4 H s 76 -0.939254 5 Li pz - 132 -0.937337 7 Li px 104 0.858698 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.727113D-02 - MO Center= 5.6D-01, -1.9D+00, 6.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.351075 6 Li s 98 -0.998581 6 Li s - 14 -0.647661 1 Li s 150 0.622703 8 H s - 13 0.582922 1 Li pz 127 -0.585715 7 Li s - 11 0.574926 1 Li px 69 -0.542173 5 Li s - 104 0.522234 6 Li py 43 -0.506175 3 H s - - Vector 22 Occ=0.000000D+00 E=-6.562213D-02 - MO Center= -2.2D+00, 1.2D+00, -2.2D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.733243 5 Li s 131 -2.662858 7 Li s - 69 -1.374498 5 Li s 127 1.355042 7 Li s - 74 -0.641251 5 Li px 134 0.613813 7 Li pz - 53 0.308955 4 H s 33 -0.299944 2 H s - 11 0.285113 1 Li px 13 -0.273452 1 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.301764D-02 - MO Center= -6.1D-02, 2.1D-01, -1.3D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.391195 6 Li pz 103 1.358704 6 Li px - 17 1.146940 1 Li pz 15 -1.138034 1 Li px - 76 -1.041815 5 Li pz 132 1.031567 7 Li px - 134 1.014276 7 Li pz 74 -0.983920 5 Li px - 13 0.791123 1 Li pz 11 -0.780700 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.007826D-02 - MO Center= -9.4D-01, 6.4D-01, -9.9D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.245140 1 Li s 73 -6.216068 5 Li s - 131 -6.214743 7 Li s 10 3.488912 1 Li s - 102 2.085957 6 Li s 76 -1.758724 5 Li pz - 132 -1.755744 7 Li px 134 1.514702 7 Li pz - 74 1.503542 5 Li px 69 -1.247633 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.776667D-02 - MO Center= 2.9D-01, -1.7D+00, 2.8D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.184527 1 Li s 73 -7.590437 5 Li s - 131 -7.591906 7 Li s 102 2.762380 6 Li s - 134 1.633657 7 Li pz 74 1.617240 5 Li px - 16 1.398300 1 Li py 15 -1.044275 1 Li px - 17 -1.017204 1 Li pz 76 -1.012390 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.551895D-02 - MO Center= -6.1D-01, -3.6D-01, -5.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.596068 6 Li s 14 -11.355303 1 Li s - 131 -5.577075 7 Li s 73 -5.477694 5 Li s - 103 -3.976521 6 Li px 105 -3.938156 6 Li pz - 15 -3.532754 1 Li px 17 -3.390588 1 Li pz - 10 -2.839537 1 Li s 98 2.455073 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.344868D-02 - MO Center= -1.2D+00, -3.2D+00, -1.2D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.085939 5 Li s 17 -5.051965 1 Li pz - 15 4.914522 1 Li px 131 4.876401 7 Li s - 103 -1.793239 6 Li px 105 1.752959 6 Li pz - 74 1.101655 5 Li px 134 -1.059289 7 Li pz - 72 0.810271 5 Li pz 128 -0.811739 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.053221D-02 - MO Center= -7.6D-03, -1.5D+00, -2.0D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.955479 1 Li pz 15 3.839354 1 Li px - 73 -3.528480 5 Li s 131 3.392780 7 Li s - 133 -1.530882 7 Li py 75 1.511618 5 Li py - 103 -1.047299 6 Li px 132 -1.044662 7 Li px - 76 1.036917 5 Li pz 105 0.996370 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.713219D-02 - MO Center= -2.3D-01, -1.5D+00, -2.2D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.869943 6 Li s 73 -5.772952 5 Li s - 131 -5.676685 7 Li s 14 2.634548 1 Li s - 132 -1.985498 7 Li px 76 -1.973642 5 Li pz - 16 1.391793 1 Li py 98 1.373343 6 Li s - 103 -1.348034 6 Li px 105 -1.317017 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.446401D-02 - MO Center= -5.7D-01, -2.0D+00, -5.8D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.412654 1 Li s 102 -10.826720 6 Li s - 73 -10.404046 5 Li s 131 -10.389506 7 Li s - 16 5.565746 1 Li py 15 3.755109 1 Li px - 17 3.743023 1 Li pz 76 -1.911592 5 Li pz - 103 1.865322 6 Li px 132 -1.868588 7 Li px - - Vector 31 Occ=0.000000D+00 E=-3.687151D-02 - MO Center= 2.0D-01, -1.6D+00, 2.5D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.497547 6 Li s 73 -5.320310 5 Li s - 131 -4.712773 7 Li s 76 -2.789958 5 Li pz - 132 -2.755537 7 Li px 104 2.698212 6 Li py - 16 -1.710760 1 Li py 10 1.660290 1 Li s - 98 -1.566089 6 Li s 105 -1.231027 6 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.598943D-02 - MO Center= -4.0D-01, -1.4D+00, -4.8D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 44.648304 5 Li s 131 -44.419301 7 Li s - 17 18.243093 1 Li pz 15 -18.003512 1 Li px - 74 -7.207984 5 Li px 134 7.220249 7 Li pz - 75 -5.360159 5 Li py 133 5.295792 7 Li py - 76 4.308541 5 Li pz 132 -4.228843 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.355626D-02 - MO Center= -8.9D-01, -1.4D+00, -7.5D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.712182 1 Li s 131 -30.241668 7 Li s - 73 -29.796235 5 Li s 16 6.691466 1 Li py - 134 6.313954 7 Li pz 74 6.067809 5 Li px - 76 -4.450836 5 Li pz 102 -4.428176 6 Li s - 132 -4.378153 7 Li px 17 2.921514 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.279895D-02 - MO Center= 1.8D+00, -1.8D+00, 1.7D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.037954 6 Li px 105 -4.034794 6 Li pz - 74 -2.538409 5 Li px 134 2.326318 7 Li pz - 131 1.688742 7 Li s 15 -1.622852 1 Li px - 17 1.593492 1 Li pz 53 1.319742 4 H s - 33 -1.296981 2 H s 99 -1.258242 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.886189D-02 - MO Center= -7.3D-01, -1.0D+00, -7.2D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 51.977568 1 Li s 102 -40.774187 6 Li s - 15 8.127927 1 Li px 17 8.004271 1 Li pz - 103 7.274482 6 Li px 105 7.161804 6 Li pz - 73 -5.477232 5 Li s 131 -5.374219 7 Li s - 69 -1.889927 5 Li s 127 -1.881221 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.832587D-02 - MO Center= -1.6D+00, 2.9D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 35.052043 5 Li s 131 -34.936237 7 Li s - 17 9.922084 1 Li pz 15 -9.703157 1 Li px - 76 6.840446 5 Li pz 132 -6.780269 7 Li px - 134 4.166555 7 Li pz 74 -4.062853 5 Li px - 75 -3.850610 5 Li py 133 3.808963 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.506851D-02 - MO Center= 1.2D+00, -2.2D-01, 1.2D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.366481 6 Li s 10 8.883306 1 Li s - 131 -5.597575 7 Li s 73 -5.459224 5 Li s - 98 -4.265336 6 Li s 127 -4.029997 7 Li s - 69 -4.009151 5 Li s 103 -3.192451 6 Li px - 105 -3.149188 6 Li pz 14 -2.531237 1 Li s - - Vector 38 Occ=0.000000D+00 E=-2.199772D-02 - MO Center= -5.4D-01, -4.9D-01, -5.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.231033 6 Li s 73 -17.603045 5 Li s - 131 -16.903148 7 Li s 14 9.067040 1 Li s - 10 -6.624860 1 Li s 103 -4.856199 6 Li px - 105 -4.809959 6 Li pz 76 -4.116928 5 Li pz - 132 -3.969784 7 Li px 16 2.841862 1 Li py - - Vector 39 Occ=0.000000D+00 E=-2.006011D-02 - MO Center= 5.1D-01, -4.5D-01, 4.9D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.222185 1 Li s 102 -16.390955 6 Li s - 98 -6.987567 6 Li s 33 3.305794 2 H s - 53 3.294813 4 H s 17 2.872603 1 Li pz - 99 2.852591 6 Li px 15 2.802271 1 Li px - 101 2.805772 6 Li pz 43 -2.387483 3 H s - - Vector 40 Occ=0.000000D+00 E=-1.738816D-02 - MO Center= -3.2D-01, 1.2D+00, -3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.679734 7 Li s 73 16.296200 5 Li s - 17 7.261873 1 Li pz 15 -7.133060 1 Li px - 69 -6.487420 5 Li s 127 6.437619 7 Li s - 13 -4.325141 1 Li pz 11 4.254726 1 Li px - 134 3.269787 7 Li pz 74 -3.149980 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.513894D-02 - MO Center= 7.7D-01, 1.4D+00, 7.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.482018 1 Li s 102 -13.334633 6 Li s - 73 -12.577386 5 Li s 131 -12.295144 7 Li s - 16 4.830999 1 Li py 74 3.314545 5 Li px - 134 3.283137 7 Li pz 98 -2.939040 6 Li s - 103 2.342677 6 Li px 105 2.327169 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 3.167980D-03 - MO Center= -3.6D-01, -2.0D+00, -3.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.802585 5 Li s 131 -20.696561 7 Li s - 17 10.531369 1 Li pz 15 -10.265388 1 Li px - 133 3.031799 7 Li py 75 -3.008543 5 Li py - 134 2.910976 7 Li pz 74 -2.886297 5 Li px - 33 -2.528018 2 H s 53 2.414092 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.314876D-03 - MO Center= -6.0D-02, -6.5D-01, -6.4D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.347489 1 Li s 102 -8.934601 6 Li s - 69 4.193408 5 Li s 127 4.139417 7 Li s - 10 -3.549647 1 Li s 53 -1.988940 4 H s - 15 1.961322 1 Li px 33 -1.906151 2 H s - 128 1.893571 7 Li px 72 1.868360 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 6.988000D-03 - MO Center= 2.6D-01, -2.2D+00, 2.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.497752 1 Li s 73 -16.269458 5 Li s - 131 -16.179949 7 Li s 102 13.951983 6 Li s - 98 -7.488015 6 Li s 10 3.906486 1 Li s - 33 3.603489 2 H s 53 3.562302 4 H s - 76 -3.572171 5 Li pz 132 -3.515326 7 Li px - - Vector 45 Occ=0.000000D+00 E= 1.161487D-02 - MO Center= 9.3D-02, 9.2D-01, 7.6D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.091603 1 Li s 102 -11.388334 6 Li s - 73 -8.308724 5 Li s 131 -8.213980 7 Li s - 10 -4.992417 1 Li s 98 4.075069 6 Li s - 15 2.742173 1 Li px 17 2.656998 1 Li pz - 103 2.445372 6 Li px 105 2.424134 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.365706D-02 - MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.009220 5 Li s 131 -2.836239 7 Li s - 13 1.727922 1 Li pz 11 -1.680467 1 Li px - 105 1.559349 6 Li pz 103 -1.512655 6 Li px - 33 -1.109264 2 H s 53 1.098614 4 H s - 75 -0.914490 5 Li py 133 0.912126 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.924155D-02 - MO Center= -2.2D-01, -1.4D+00, -1.7D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.497656 5 Li s 131 -13.198024 7 Li s - 33 -7.293620 2 H s 53 7.162180 4 H s - 127 3.738310 7 Li s 69 -3.674489 5 Li s - 15 -3.454535 1 Li px 17 3.295166 1 Li pz - 76 2.411078 5 Li pz 132 -2.328111 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.007329D-02 - MO Center= -9.9D-01, -6.6D-01, -1.0D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.187930 1 Li s 131 -10.345699 7 Li s - 73 -9.752034 5 Li s 10 -4.960367 1 Li s - 102 -3.693908 6 Li s 17 3.605340 1 Li pz - 15 3.499134 1 Li px 16 3.509992 1 Li py - 132 -2.572536 7 Li px 76 -2.479194 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.644467D-02 - MO Center= -9.2D-02, -1.1D+00, -7.3D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.749920 6 Li s 14 -16.955829 1 Li s - 98 -9.629418 6 Li s 131 -4.281868 7 Li s - 73 -4.217915 5 Li s 103 -3.976284 6 Li px - 105 -3.873805 6 Li pz 10 3.515695 1 Li s - 69 3.383993 5 Li s 127 3.356349 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.772944D-02 - MO Center= -1.4D-01, -8.9D-01, -1.5D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.142692 5 Li s 131 -2.094912 7 Li s - 105 2.077037 6 Li pz 101 -2.007420 6 Li pz - 103 -1.998594 6 Li px 99 1.921820 6 Li px - 69 -1.341708 5 Li s 127 1.289115 7 Li s - 74 1.248703 5 Li px 134 -1.234258 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.302648D-02 - MO Center= -2.9D-01, -8.7D-01, -2.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.430136 6 Li s 131 -4.035800 7 Li s - 73 -3.690650 5 Li s 98 3.396841 6 Li s - 10 -2.112234 1 Li s 100 2.009008 6 Li py - 43 1.677712 3 H s 72 -1.582972 5 Li pz - 128 -1.582129 7 Li px 150 -1.436335 8 H s - - Vector 52 Occ=0.000000D+00 E= 4.019262D-02 - MO Center= -6.1D-01, -6.1D-01, -6.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.391536 5 Li s 131 -32.433858 7 Li s - 17 11.377924 1 Li pz 15 -11.140714 1 Li px - 69 -4.588746 5 Li s 127 4.558598 7 Li s - 134 4.575503 7 Li pz 74 -4.484226 5 Li px - 76 4.170897 5 Li pz 132 -4.125258 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.171040D-02 - MO Center= -7.8D-01, -2.2D+00, -7.9D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.247329 1 Li s 73 -15.887761 5 Li s - 131 -15.685776 7 Li s 102 -11.858412 6 Li s - 10 -4.371346 1 Li s 53 4.096879 4 H s - 33 4.015826 2 H s 16 3.402995 1 Li py - 15 3.137195 1 Li px 98 -3.121550 6 Li s - - Vector 54 Occ=0.000000D+00 E= 5.199483D-02 - MO Center= -1.1D+00, -6.2D-01, -1.1D+00, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.481871 1 Li s 10 -8.448358 1 Li s - 131 -7.443552 7 Li s 73 -7.289897 5 Li s - 102 4.671172 6 Li s 127 4.045703 7 Li s - 69 3.984420 5 Li s 98 -3.596248 6 Li s - 12 -3.185516 1 Li py 16 2.742341 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.328479D-02 - MO Center= -5.4D-02, -1.7D+00, -6.3D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.976379 1 Li s 131 -7.963870 7 Li s - 73 -7.889795 5 Li s 10 -7.844729 1 Li s - 33 -6.948203 2 H s 53 -6.958692 4 H s - 98 5.747560 6 Li s 69 4.286312 5 Li s - 127 4.287824 7 Li s 102 -2.719995 6 Li s - - Vector 56 Occ=0.000000D+00 E= 5.729065D-02 - MO Center= 3.6D-02, -6.0D-01, 1.1D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.322844 5 Li s 131 -10.095286 7 Li s - 53 4.647049 4 H s 33 -4.616851 2 H s - 69 -4.147522 5 Li s 127 4.057674 7 Li s - 15 -2.413686 1 Li px 17 2.410522 1 Li pz - 76 2.360956 5 Li pz 132 -2.307683 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.560237D-02 - MO Center= -6.7D-01, -1.4D+00, -6.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.579009 2 H s 53 7.555270 4 H s - 102 6.636042 6 Li s 14 -6.307134 1 Li s - 10 -5.805657 1 Li s 11 -2.647245 1 Li px - 13 -2.582462 1 Li pz 127 -2.144866 7 Li s - 69 -2.096632 5 Li s 94 -1.458400 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.998082D-02 - MO Center= 4.7D-01, 3.4D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.936201 6 Li s 14 -7.701884 1 Li s - 150 -5.102669 8 H s 43 4.965005 3 H s - 73 -4.797946 5 Li s 131 -4.268201 7 Li s - 103 -2.695471 6 Li px 42 -2.673801 3 H s - 149 2.674604 8 H s 105 -2.653176 6 Li pz - - Vector 59 Occ=0.000000D+00 E= 8.067601D-02 - MO Center= -8.4D-01, -1.1D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.613300 7 Li s 73 -6.490409 5 Li s - 69 5.941226 5 Li s 127 -5.936957 7 Li s - 13 4.021920 1 Li pz 11 -3.905281 1 Li px - 15 3.244689 1 Li px 17 -3.193542 1 Li pz - 130 2.089865 7 Li pz 70 -2.063270 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.291788D-02 - MO Center= 1.8D-01, -8.2D-01, 1.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.549838 1 Li s 98 -6.113521 6 Li s - 10 4.573116 1 Li s 131 -4.288729 7 Li s - 73 -4.148035 5 Li s 53 2.892432 4 H s - 33 2.825450 2 H s 69 -2.769018 5 Li s - 127 -2.641022 7 Li s 99 1.930376 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.108501D-01 - MO Center= -5.9D-01, -6.8D-01, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.897588 7 Li s 73 1.849681 5 Li s - 33 1.432293 2 H s 53 -1.395216 4 H s - 52 1.040085 4 H s 32 -1.026129 2 H s - 13 -0.869617 1 Li pz 11 0.846923 1 Li px - 17 0.750684 1 Li pz 15 -0.743027 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.188499D-01 - MO Center= -1.8D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.008917 1 Li s 53 3.089359 4 H s - 33 2.942444 2 H s 102 -2.750187 6 Li s - 69 -1.229139 5 Li s 127 -1.225703 7 Li s - 94 -1.159992 6 Li s 68 -0.846290 5 Li pz - 124 -0.827707 7 Li px 15 0.811721 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.269937D-01 - MO Center= -3.3D-02, -1.1D+00, -5.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.320451 2 H s 53 -5.188030 4 H s - 13 -1.446872 1 Li pz 11 1.402360 1 Li px - 123 -0.736200 7 Li s 65 0.724805 5 Li s - 95 0.725229 6 Li px 97 -0.723132 6 Li pz - 124 -0.714805 7 Li px 68 0.696420 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.454773D-01 - MO Center= -5.4D-01, -9.5D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.791923 1 Li s 53 1.700144 4 H s - 33 1.678489 2 H s 98 -1.670409 6 Li s - 69 -1.298571 5 Li s 127 -1.286486 7 Li s - 6 -0.815832 1 Li s 99 0.661544 6 Li px - 101 0.658363 6 Li pz 7 -0.602344 1 Li px - - Vector 65 Occ=0.000000D+00 E= 1.553061D-01 - MO Center= -6.7D-01, -7.3D-01, -6.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.164605 5 Li s 131 -4.112583 7 Li s - 33 -3.641007 2 H s 53 3.612149 4 H s - 17 1.806983 1 Li pz 15 -1.780552 1 Li px - 69 -1.450005 5 Li s 127 1.432964 7 Li s - 65 -0.896545 5 Li s 123 0.900512 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.684147D-01 - MO Center= -5.0D-01, -7.7D-01, -5.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.556826 1 Li s 98 -3.811879 6 Li s - 33 3.164741 2 H s 53 3.122767 4 H s - 69 -1.921859 5 Li s 127 -1.921517 7 Li s - 102 1.327552 6 Li s 12 1.123568 1 Li py - 84 1.083582 5 Li dxy 145 1.080262 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.761173D-01 - MO Center= 1.8D-01, -1.0D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.942533 6 Li dyz 113 -0.926643 6 Li dxy - 142 -0.869289 7 Li dxy 87 0.859769 5 Li dyz - 131 0.787127 7 Li s 73 -0.767875 5 Li s - 84 0.637583 5 Li dxy 145 -0.624452 7 Li dyz - 33 -0.606976 2 H s 53 0.595559 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.986663D-01 - MO Center= -9.3D-02, -8.4D-01, -8.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.878784 6 Li s 10 3.374329 1 Li s - 14 -2.859416 1 Li s 98 -2.705130 6 Li s - 33 1.948857 2 H s 53 1.923146 4 H s - 69 -1.118784 5 Li s 127 -1.107612 7 Li s - 73 -0.942984 5 Li s 6 -0.912869 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.101764D-01 - MO Center= 6.9D-02, -1.3D+00, 7.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.829365 1 Li s 33 4.847473 2 H s - 53 4.812631 4 H s 69 -3.131369 5 Li s - 127 -3.134313 7 Li s 73 -2.707694 5 Li s - 131 -2.684079 7 Li s 98 -2.489725 6 Li s - 10 1.842010 1 Li s 114 1.593149 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.209551D-01 - MO Center= 3.7D-01, -1.2D+00, 3.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.989782 6 Li s 14 5.527543 1 Li s - 131 -3.226161 7 Li s 73 -3.160609 5 Li s - 53 2.909486 4 H s 33 2.876556 2 H s - 10 -1.773470 1 Li s 69 1.601396 5 Li s - 127 1.589496 7 Li s 99 1.527632 6 Li px - - Vector 71 Occ=0.000000D+00 E= 2.240151D-01 - MO Center= -3.7D-01, -1.2D+00, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -2.877694 5 Li s 33 2.791306 2 H s - 131 2.777765 7 Li s 53 -2.711560 4 H s - 15 1.748433 1 Li px 17 -1.756995 1 Li pz - 84 -0.990188 5 Li dxy 145 0.991837 7 Li dyz - 127 0.953219 7 Li s 69 -0.929925 5 Li s - - Vector 72 Occ=0.000000D+00 E= 2.455675D-01 - MO Center= -3.0D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.606168 2 H s 98 -5.410864 6 Li s - 53 5.218316 4 H s 14 3.391357 1 Li s - 6 -1.995345 1 Li s 101 1.337483 6 Li pz - 99 1.300039 6 Li px 73 -1.185194 5 Li s - 32 1.116080 2 H s 9 -1.058244 1 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.464839D-01 - MO Center= -1.8D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.167985 4 H s 33 -3.610146 2 H s - 52 2.463144 4 H s 131 -2.446709 7 Li s - 32 -2.363241 2 H s 73 2.337932 5 Li s - 69 -2.192532 5 Li s 127 2.146192 7 Li s - 68 -1.230430 5 Li pz 97 1.225879 6 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.608035D-01 - MO Center= -7.6D-01, -1.1D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.307347 4 H s 32 1.246385 2 H s - 29 -1.216078 1 Li dzz 24 1.209811 1 Li dxx - 127 0.986152 7 Li s 69 -0.953969 5 Li s - 128 0.671340 7 Li px 72 -0.662159 5 Li pz - 83 0.644414 5 Li dxx 146 -0.646759 7 Li dzz - - Vector 75 Occ=0.000000D+00 E= 2.733580D-01 - MO Center= -4.6D-01, -1.0D+00, -4.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.889153 1 Li s 102 -4.715371 6 Li s - 10 2.094292 1 Li s 131 -2.095013 7 Li s - 73 -2.076763 5 Li s 33 -2.048774 2 H s - 53 -2.001829 4 H s 25 1.212223 1 Li dxy - 28 1.202999 1 Li dyz 113 1.022193 6 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.850802D-01 - MO Center= 2.3D-01, -8.9D-01, 2.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.830230 1 Li s 33 4.997160 2 H s - 53 4.962998 4 H s 94 -4.698402 6 Li s - 32 4.513188 2 H s 73 -4.473242 5 Li s - 52 4.432507 4 H s 131 -4.438487 7 Li s - 95 3.024211 6 Li px 102 3.000817 6 Li s - - Vector 77 Occ=0.000000D+00 E= 3.091422D-01 - MO Center= -1.4D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.738802 5 Li s 131 -7.341591 7 Li s - 33 -6.551820 2 H s 53 6.400548 4 H s - 32 -5.398357 2 H s 52 5.305922 4 H s - 65 -3.367735 5 Li s 68 -3.310208 5 Li pz - 97 3.304790 6 Li pz 124 3.232851 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.100593D-01 - MO Center= -6.6D-02, -1.2D+00, -3.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.743082 1 Li s 102 -8.582527 6 Li s - 10 -6.780219 1 Li s 6 -3.732247 1 Li s - 94 3.491028 6 Li s 98 3.424809 6 Li s - 9 -3.163488 1 Li pz 131 -3.146099 7 Li s - 7 -3.066319 1 Li px 95 -2.974827 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.433590D-01 - MO Center= 1.0D-01, -4.3D-01, 9.8D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.873827 6 Li s 131 -3.202132 7 Li s - 73 -3.175434 5 Li s 26 2.861582 1 Li dxz - 65 2.861523 5 Li s 123 2.866842 7 Li s - 94 -2.681274 6 Li s 10 -2.378825 1 Li s - 127 2.069460 7 Li s 69 2.044165 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.557755D-01 - MO Center= 2.9D-02, 1.9D+00, 4.7D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.356362 1 Li s 73 -4.197340 5 Li s - 131 -4.156459 7 Li s 6 -2.532173 1 Li s - 127 1.937509 7 Li s 69 1.895747 5 Li s - 65 1.863312 5 Li s 123 1.863611 7 Li s - 10 -1.846084 1 Li s 33 -1.784949 2 H s - - Vector 81 Occ=0.000000D+00 E= 3.602220D-01 - MO Center= -6.7D-01, -8.2D-01, -7.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.444708 5 Li s 131 -7.337588 7 Li s - 17 2.622122 1 Li pz 9 -2.582241 1 Li pz - 15 -2.570558 1 Li px 7 2.525297 1 Li px - 65 -2.049733 5 Li s 53 -1.991882 4 H s - 28 -1.974194 1 Li dyz 123 1.967966 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.691264D-01 - MO Center= -7.9D-01, -3.5D-01, 3.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.644626 1 Li s 6 2.243623 1 Li s - 33 2.168647 2 H s 98 -2.055861 6 Li s - 131 -1.832811 7 Li s 73 1.555748 5 Li s - 27 -1.254515 1 Li dyy 123 1.241565 7 Li s - 53 1.231097 4 H s 14 -1.093765 1 Li s - - Vector 83 Occ=0.000000D+00 E= 3.696220D-01 - MO Center= 8.8D-02, -6.7D-01, -1.0D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.558528 7 Li s 73 7.519018 5 Li s - 53 -2.516796 4 H s 17 2.156824 1 Li pz - 15 -2.024675 1 Li px 33 1.790457 2 H s - 9 -1.716263 1 Li pz 65 -1.606853 5 Li s - 7 1.471473 1 Li px 52 -1.458311 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.831745D-01 - MO Center= -3.8D-01, -1.1D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.126036 1 Li s 73 -4.459127 5 Li s - 131 -4.421579 7 Li s 102 -3.902922 6 Li s - 94 -1.523546 6 Li s 32 1.501813 2 H s - 52 1.492963 4 H s 16 1.349191 1 Li py - 98 -1.207158 6 Li s 15 1.009166 1 Li px - - Vector 85 Occ=0.000000D+00 E= 3.879035D-01 - MO Center= -1.9D-01, -7.4D-01, -2.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.179184 7 Li s 73 2.139828 5 Li s - 33 1.340544 2 H s 53 -1.339935 4 H s - 7 -0.921508 1 Li px 9 0.918889 1 Li pz - 66 -0.816163 5 Li px 126 0.819593 7 Li pz - 17 0.798848 1 Li pz 65 -0.799290 5 Li s - - Vector 86 Occ=0.000000D+00 E= 3.950625D-01 - MO Center= -3.0D-01, -1.0D+00, -3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.711289 1 Li s 33 -2.534656 2 H s - 53 -2.482511 4 H s 131 -2.186346 7 Li s - 94 -2.048133 6 Li s 73 -1.883864 5 Li s - 112 1.725029 6 Li dxx 117 1.731954 6 Li dzz - 102 1.654633 6 Li s 115 1.634844 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.952708D-01 - MO Center= -2.0D-02, -5.1D-01, 1.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.881047 5 Li s 131 -1.523651 7 Li s - 9 1.203404 1 Li pz 66 -0.998974 5 Li px - 7 -0.992034 1 Li px 146 -0.993544 7 Li dzz - 123 0.951993 7 Li s 65 -0.942591 5 Li s - 83 0.942719 5 Li dxx 126 0.912933 7 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.993692D-01 - MO Center= -5.5D-03, -4.7D-01, -1.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.707656 2 H s 53 2.675953 4 H s - 98 -1.902137 6 Li s 14 1.574463 1 Li s - 26 1.277632 1 Li dxz 94 -1.209267 6 Li s - 114 -0.910794 6 Li dxz 69 -0.893731 5 Li s - 95 0.881038 6 Li px 127 -0.881946 7 Li s - - Vector 89 Occ=0.000000D+00 E= 4.066617D-01 - MO Center= 1.1D-01, -1.0D+00, 8.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.773048 1 Li s 102 -3.503318 6 Li s - 10 -1.282410 1 Li s 6 -1.254903 1 Li s - 96 1.157330 6 Li py 73 -1.068628 5 Li s - 131 -1.047848 7 Li s 33 -1.042325 2 H s - 53 -1.045274 4 H s 7 -1.005814 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.207395D-01 - MO Center= -7.6D-01, -1.0D+00, -7.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.838239 1 Li pz 7 2.757305 1 Li px - 33 -2.280186 2 H s 53 2.271053 4 H s - 146 1.992217 7 Li dzz 83 -1.978076 5 Li dxx - 73 -1.913359 5 Li s 126 -1.881917 7 Li pz - 131 1.878221 7 Li s 66 1.863096 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.256603D-01 - MO Center= -9.3D-02, -1.4D+00, -8.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.117783 1 Li s 26 -4.217735 1 Li dxz - 7 -3.132435 1 Li px 95 -3.046790 6 Li px - 9 -3.011916 1 Li pz 97 -2.989938 6 Li pz - 114 2.642054 6 Li dxz 112 2.572379 6 Li dxx - 117 2.526396 6 Li dzz 131 -2.281123 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.478674D-01 - MO Center= -8.5D-01, -1.7D+00, -8.4D-01, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.427644 1 Li s 131 -2.761916 7 Li s - 73 -2.741796 5 Li s 8 -1.962229 1 Li py - 32 -1.934797 2 H s 52 -1.861832 4 H s - 102 -1.737927 6 Li s 6 -1.148016 1 Li s - 4 1.141724 1 Li py 26 1.099387 1 Li dxz - - Vector 93 Occ=0.000000D+00 E= 4.574796D-01 - MO Center= 2.0D-02, -8.2D-01, -1.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.078357 2 H s 9 -3.961766 1 Li pz - 7 3.837900 1 Li px 52 -3.806970 4 H s - 95 2.512920 6 Li px 97 -2.459457 6 Li pz - 127 -2.316663 7 Li s 69 2.284775 5 Li s - 65 1.919357 5 Li s 123 -1.887489 7 Li s - - Vector 94 Occ=0.000000D+00 E= 4.634443D-01 - MO Center= -4.3D-01, -1.1D+00, -4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.344895 4 H s 32 5.102362 2 H s - 53 3.636611 4 H s 33 3.531564 2 H s - 98 -2.958504 6 Li s 124 -2.534458 7 Li px - 68 -2.510384 5 Li pz 102 2.277850 6 Li s - 141 -2.098770 7 Li dxx 88 -2.048132 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.703707D-01 - MO Center= 4.0D-01, 3.0D+00, 4.2D-01, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.699938 1 Li pz 7 1.680027 1 Li px - 131 -1.419201 7 Li s 52 -1.403916 4 H s - 73 1.396098 5 Li s 32 1.319477 2 H s - 127 0.942195 7 Li s 69 -0.904048 5 Li s - 97 -0.901497 6 Li pz 95 0.860295 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.787549D-01 - MO Center= -3.7D-01, -1.1D-01, -3.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.767141 1 Li dzz 24 3.743469 1 Li dxx - 6 -2.675806 1 Li s 27 2.107758 1 Li dyy - 10 -2.057342 1 Li s 7 1.943783 1 Li px - 9 1.952526 1 Li pz 95 1.694431 6 Li px - 97 1.685276 6 Li pz 98 1.634019 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.029080D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.425102 2 H s 52 -5.420543 4 H s - 68 2.126843 5 Li pz 124 -2.124041 7 Li px - 73 -1.927156 5 Li s 131 1.931404 7 Li s - 88 1.804175 5 Li dzz 141 -1.805271 7 Li dxx - 87 -1.306542 5 Li dyz 142 1.300452 7 Li dxy - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.780440D+00 - MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586856 7 Li s 119 0.437378 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780162D+00 - MO Center= 1.4D+00, -4.8D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586854 5 Li s 61 0.437375 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773160D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587270 6 Li s 90 0.435359 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749483D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587221 1 Li s 2 0.433615 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.505460D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246839 3 H s 148 0.246370 8 H s - 42 0.190741 3 H s 149 0.189078 8 H s - 40 0.181800 3 H s 147 0.181704 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.891848D-01 - MO Center= 6.2D-02, -1.3D+00, 7.1D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.302556 2 H s 52 0.298970 4 H s - 94 0.180336 6 Li s 6 0.178267 1 Li s - 31 0.169406 2 H s 51 0.167571 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.599492D-01 - MO Center= 8.1D-02, -1.3D+00, 4.9D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.335451 4 H s 32 0.332907 2 H s - 51 -0.189599 4 H s 31 0.188051 2 H s - 65 -0.154298 5 Li s 123 0.153060 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.589876D-01 - MO Center= -1.2D+00, -1.3D-01, -9.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.433506 7 Li s 127 0.435309 7 Li s - 69 0.417215 5 Li s 65 0.414291 5 Li s - 102 -0.277199 6 Li s 14 0.240104 1 Li s - 98 -0.194207 6 Li s 124 -0.178123 7 Li px - 68 -0.169863 5 Li pz 33 -0.166687 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.551757D-01 - MO Center= -8.2D-01, -4.6D-02, -1.0D+00, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.531671 5 Li s 131 -0.530518 7 Li s - 65 0.433755 5 Li s 69 0.418938 5 Li s - 123 -0.416021 7 Li s 127 -0.401241 7 Li s - 53 -0.224667 4 H s 33 0.217970 2 H s - 68 -0.201587 5 Li pz 124 0.193616 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.467033D-01 - MO Center= 1.9D+00, -1.5D+00, 1.9D+00, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.716911 6 Li s 102 0.348645 6 Li s - 94 0.306478 6 Li s 33 -0.167046 2 H s - 53 -0.166190 4 H s 95 0.161545 6 Li px - 6 -0.159446 1 Li s 97 0.159893 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.292955D-01 - MO Center= -7.5D-01, -2.3D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.247360 1 Li s 10 0.693026 1 Li s - 102 -0.419715 6 Li s 73 -0.374769 5 Li s - 131 -0.370493 7 Li s 53 -0.284885 4 H s - 33 -0.283161 2 H s 6 0.206959 1 Li s - 98 0.184237 6 Li s 100 -0.152839 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.160402D-01 - MO Center= -5.3D-01, -7.3D-01, -5.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 130 0.247198 7 Li pz 70 0.245892 5 Li px - 14 0.237386 1 Li s 100 -0.211465 6 Li py - 129 -0.166371 7 Li py 99 -0.165253 6 Li px - 6 -0.164314 1 Li s 71 -0.163595 5 Li py - 101 -0.162540 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.074266D-01 - MO Center= -6.0D-02, -5.6D-01, -5.9D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.484876 5 Li s 131 -1.483802 7 Li s - 33 0.641155 2 H s 53 -0.638503 4 H s - 17 0.541360 1 Li pz 15 -0.532735 1 Li px - 101 -0.348598 6 Li pz 99 0.342549 6 Li px - 128 -0.284525 7 Li px 72 0.279369 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.006106D-01 - MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.450394 7 Li py 71 0.446832 5 Li py - 53 0.305805 4 H s 101 0.305745 6 Li pz - 33 -0.302431 2 H s 99 -0.301684 6 Li px - 70 -0.202945 5 Li px 130 0.201741 7 Li pz - 73 -0.161363 5 Li s 131 0.160096 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.647168D-02 - MO Center= 6.3D-01, -5.0D-01, 6.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.200735 6 Li s 14 -1.513593 1 Li s - 43 -0.814747 3 H s 100 0.759701 6 Li py - 150 0.717533 8 H s 103 -0.356968 6 Li px - 105 -0.350470 6 Li pz 104 0.327557 6 Li py - 15 -0.278863 1 Li px 12 -0.271160 1 Li py - - Vector 16 Occ=0.000000D+00 E=-8.781567D-02 - MO Center= -1.1D-01, -4.7D-01, -1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.737010 6 Li s 14 -1.486792 1 Li s - 53 -0.786221 4 H s 33 -0.782164 2 H s - 12 -0.525203 1 Li py 72 0.476127 5 Li pz - 128 0.473941 7 Li px 69 0.438258 5 Li s - 127 0.429625 7 Li s 103 -0.411683 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.471067D-02 - MO Center= 4.5D-01, -1.1D+00, 4.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.147538 2 H s 53 -1.149864 4 H s - 131 -1.048504 7 Li s 73 1.007842 5 Li s - 101 -0.861851 6 Li pz 99 0.846044 6 Li px - 130 0.493373 7 Li pz 70 -0.489373 5 Li px - 134 0.370465 7 Li pz 74 -0.362989 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.355110D-02 - MO Center= 3.4D-01, -7.8D-01, 3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.506540 6 Li s 73 -2.207776 5 Li s - 131 -2.193404 7 Li s 150 1.155720 8 H s - 43 -1.014982 3 H s 127 -0.891294 7 Li s - 69 -0.882384 5 Li s 10 0.865733 1 Li s - 104 0.704240 6 Li py 72 -0.616685 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.861299D-02 - MO Center= 1.3D+00, 9.7D-01, 1.3D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.780993 1 Li s 102 -6.120700 6 Li s - 131 -2.375607 7 Li s 73 -2.353723 5 Li s - 10 0.914067 1 Li s 150 -0.916058 8 H s - 103 0.888259 6 Li px 105 0.882550 6 Li pz - 15 0.762480 1 Li px 17 0.751746 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.559193D-02 - MO Center= -2.9D-01, 1.2D+00, -3.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.804019 6 Li s 73 -5.539548 5 Li s - 131 -5.522419 7 Li s 14 3.059953 1 Li s - 98 1.648519 6 Li s 43 -1.620104 3 H s - 150 1.205161 8 H s 76 -1.138967 5 Li pz - 132 -1.116669 7 Li px 103 -1.070491 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.336599D-02 - MO Center= -6.9D-01, -3.0D+00, -6.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.809923 1 Li s 102 -2.542101 6 Li s - 33 -1.253326 2 H s 53 -1.253077 4 H s - 15 1.175533 1 Li px 17 1.147699 1 Li pz - 10 -1.101756 1 Li s 98 0.764789 6 Li s - 11 0.560331 1 Li px 13 0.548083 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.035368D-02 - MO Center= 4.2D-01, 2.2D-01, 4.5D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.122780 7 Li s 73 3.013601 5 Li s - 103 -1.355644 6 Li px 105 1.339841 6 Li pz - 132 -1.279837 7 Li px 76 1.253975 5 Li pz - 99 -0.994845 6 Li px 101 0.998444 6 Li pz - 17 -0.858729 1 Li pz 15 0.825074 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.306358D-02 - MO Center= -6.7D-01, -4.2D-01, -6.1D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.203786 1 Li s 73 -2.876306 5 Li s - 131 -2.860193 7 Li s 10 1.828624 1 Li s - 102 -1.717351 6 Li s 134 1.124011 7 Li pz - 74 1.117896 5 Li px 16 0.820299 1 Li py - 76 -0.769636 5 Li pz 132 -0.769308 7 Li px - - Vector 24 Occ=0.000000D+00 E=-5.248399D-02 - MO Center= 2.1D+00, -9.8D-01, 2.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.251588 6 Li s 14 13.023532 1 Li s - 98 -2.985126 6 Li s 103 2.880875 6 Li px - 105 2.843616 6 Li pz 10 2.775451 1 Li s - 15 2.141302 1 Li px 17 2.101013 1 Li pz - 43 1.462631 3 H s 150 -1.458744 8 H s - - Vector 25 Occ=0.000000D+00 E=-5.025728D-02 - MO Center= -1.7D+00, 5.1D-01, -1.7D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.388022 7 Li s 73 1.335688 5 Li s - 76 1.195122 5 Li pz 132 -1.199298 7 Li px - 72 0.789636 5 Li pz 128 -0.789816 7 Li px - 69 0.701520 5 Li s 127 -0.702941 7 Li s - 103 -0.681152 6 Li px 105 0.658046 6 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.692617D-02 - MO Center= -2.1D+00, -1.9D+00, -2.0D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.982729 1 Li s 102 -8.013788 6 Li s - 73 -3.028495 5 Li s 131 -2.931975 7 Li s - 10 2.907574 1 Li s 15 2.054466 1 Li px - 17 1.978911 1 Li pz 16 1.651029 1 Li py - 74 1.102245 5 Li px 134 1.101935 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.558125D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.568060 5 Li s 131 -2.560931 7 Li s - 17 2.335836 1 Li pz 15 -2.283281 1 Li px - 105 -0.926821 6 Li pz 103 0.914455 6 Li px - 133 -0.343448 7 Li py 75 0.332426 5 Li py - 134 0.322075 7 Li pz 74 -0.316569 5 Li px - - Vector 28 Occ=0.000000D+00 E=-4.291245D-02 - MO Center= 7.4D-01, -1.6D+00, 6.7D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.254896 1 Li pz 15 2.145810 1 Li px - 103 -1.555716 6 Li px 105 1.504308 6 Li pz - 133 -1.057907 7 Li py 76 1.048693 5 Li pz - 75 1.040803 5 Li py 132 -1.045312 7 Li px - 127 0.440248 7 Li s 69 -0.427735 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.975627D-02 - MO Center= -6.2D-02, -1.3D+00, -7.8D-02, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.361803 1 Li s 73 -9.471741 5 Li s - 131 -9.399562 7 Li s 16 4.472454 1 Li py - 102 -1.957044 6 Li s 76 -1.716312 5 Li pz - 132 -1.669359 7 Li px 104 1.641901 6 Li py - 15 1.611218 1 Li px 17 1.603346 1 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.862323D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.134855 1 Li s 73 -8.837580 5 Li s - 102 8.726079 6 Li s 131 -8.706182 7 Li s - 16 3.221048 1 Li py 76 -2.200275 5 Li pz - 132 -2.181578 7 Li px 103 -1.461846 6 Li px - 105 -1.436950 6 Li pz 98 1.283170 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.160231D-02 - MO Center= 1.6D-01, -1.3D+00, 1.6D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.677126 1 Li s 73 -18.241937 5 Li s - 131 -17.588847 7 Li s 76 -4.895823 5 Li pz - 132 -4.801393 7 Li px 15 4.133431 1 Li px - 17 3.822532 1 Li pz 104 2.895860 6 Li py - 10 2.098011 1 Li s 134 1.882603 7 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.030443D-02 - MO Center= -2.4D-01, -2.4D+00, -2.5D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.981840 5 Li s 131 -46.203830 7 Li s - 17 17.988902 1 Li pz 15 -17.677691 1 Li px - 134 6.386781 7 Li pz 74 -6.270100 5 Li px - 75 -5.700015 5 Li py 133 5.674339 7 Li py - 76 5.194097 5 Li pz 132 -5.203671 7 Li px - - Vector 33 Occ=0.000000D+00 E=-2.766837D-02 - MO Center= -1.1D+00, -1.0D+00, -1.0D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.097830 1 Li s 131 -22.785892 7 Li s - 73 -22.525631 5 Li s 134 5.399302 7 Li pz - 74 5.279595 5 Li px 16 5.047026 1 Li py - 102 -3.903427 6 Li s 76 -2.640838 5 Li pz - 132 -2.593652 7 Li px 75 2.161596 5 Li py - - Vector 34 Occ=0.000000D+00 E=-2.709736D-02 - MO Center= 1.2D-01, -5.1D-01, 8.5D-02, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.344223 5 Li s 131 -7.962331 7 Li s - 15 -5.523646 1 Li px 17 5.535843 1 Li pz - 74 -4.185039 5 Li px 134 4.120311 7 Li pz - 105 -3.924825 6 Li pz 103 3.805048 6 Li px - 69 1.216853 5 Li s 127 -1.190137 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.450241D-02 - MO Center= 1.5D+00, -1.2D+00, 1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 47.375156 6 Li s 14 -40.608866 1 Li s - 103 -8.834173 6 Li px 105 -8.699179 6 Li pz - 17 -7.432916 1 Li pz 15 -7.348425 1 Li px - 73 -3.616338 5 Li s 131 -3.145753 7 Li s - 150 -1.862305 8 H s 98 -1.745823 6 Li s - - Vector 36 Occ=0.000000D+00 E=-2.273392D-02 - MO Center= -1.6D+00, 7.7D-02, -1.5D+00, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.803117 5 Li s 131 -16.276371 7 Li s - 76 5.065926 5 Li pz 132 -4.978286 7 Li px - 33 -2.704316 2 H s 53 2.683470 4 H s - 105 2.689979 6 Li pz 103 -2.675365 6 Li px - 15 -2.067585 1 Li px 17 1.999132 1 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.198442D-02 - MO Center= -2.7D-01, -6.3D-01, -3.2D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.424034 1 Li s 10 8.689835 1 Li s - 131 -7.562853 7 Li s 73 -7.304064 5 Li s - 69 -4.544821 5 Li s 127 -4.560184 7 Li s - 98 -2.687103 6 Li s 12 2.529954 1 Li py - 130 2.035387 7 Li pz 70 1.973954 5 Li px - - Vector 38 Occ=0.000000D+00 E=-1.854516D-02 - MO Center= -7.1D-01, -7.6D-01, -7.2D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.410337 1 Li s 102 -19.336983 6 Li s - 131 -7.724762 7 Li s 73 -7.298099 5 Li s - 98 -7.150946 6 Li s 17 4.476219 1 Li pz - 15 4.396704 1 Li px 33 3.939727 2 H s - 53 3.928462 4 H s 16 3.818920 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.558178D-02 - MO Center= -4.3D-01, 7.1D-01, -3.7D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.093777 5 Li s 131 -20.067490 7 Li s - 15 -9.621520 1 Li px 17 9.629806 1 Li pz - 127 6.263196 7 Li s 69 -6.196794 5 Li s - 11 4.546248 1 Li px 74 -4.004697 5 Li px - 13 -3.944550 1 Li pz 134 3.930811 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.523693D-02 - MO Center= -1.4D+00, -2.1D-01, -1.5D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.759666 6 Li s 131 -11.248058 7 Li s - 10 -7.916353 1 Li s 73 -6.795753 5 Li s - 98 4.352682 6 Li s 13 -3.302400 1 Li pz - 105 -3.242656 6 Li pz 103 -3.207432 6 Li px - 132 -2.820504 7 Li px 76 -2.434900 5 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.248474D-02 - MO Center= 2.1D-01, 1.2D+00, 2.2D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.488536 1 Li s 73 -18.693539 5 Li s - 131 -18.434090 7 Li s 16 6.245903 1 Li py - 74 4.306439 5 Li px 134 4.308422 7 Li pz - 98 -3.669843 6 Li s 10 2.994075 1 Li s - 76 -2.895448 5 Li pz 132 -2.815657 7 Li px - - Vector 42 Occ=0.000000D+00 E= 4.750272D-04 - MO Center= 2.0D-01, -1.6D+00, 2.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.550880 6 Li s 73 -5.895196 5 Li s - 131 -5.433523 7 Li s 98 -5.121415 6 Li s - 69 -5.083263 5 Li s 127 -5.080376 7 Li s - 10 4.366373 1 Li s 33 3.211191 2 H s - 53 3.157024 4 H s 103 -2.746854 6 Li px - - Vector 43 Occ=0.000000D+00 E= 1.699691D-03 - MO Center= -2.1D-01, 2.3D-01, -2.0D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.584899 1 Li s 73 -8.623628 5 Li s - 131 -8.585853 7 Li s 76 -1.636170 5 Li pz - 132 -1.618520 7 Li px 134 1.567060 7 Li pz - 74 1.541108 5 Li px 16 1.154978 1 Li py - 69 1.135256 5 Li s 127 1.139699 7 Li s - - Vector 44 Occ=0.000000D+00 E= 4.856835D-03 - MO Center= -3.8D-01, -2.5D+00, -4.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.136339 5 Li s 131 -23.166204 7 Li s - 17 11.080687 1 Li pz 15 -10.892331 1 Li px - 33 -3.232618 2 H s 53 3.248035 4 H s - 134 3.152402 7 Li pz 74 -3.107220 5 Li px - 75 -2.834649 5 Li py 133 2.805706 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.673757D-03 - MO Center= -6.7D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.847746 1 Li s 102 -9.983043 6 Li s - 73 -6.264705 5 Li s 131 -6.225181 7 Li s - 15 3.087006 1 Li px 17 3.033602 1 Li pz - 10 -1.994960 1 Li s 76 -1.838759 5 Li pz - 132 -1.813935 7 Li px 103 1.616190 6 Li px - - Vector 46 Occ=0.000000D+00 E= 8.026805D-03 - MO Center= -9.7D-01, -1.8D+00, -9.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.389656 5 Li s 131 -13.313184 7 Li s - 17 4.097948 1 Li pz 15 -4.049935 1 Li px - 33 -3.599415 2 H s 53 3.575112 4 H s - 75 -2.222717 5 Li py 133 2.196804 7 Li py - 76 1.573274 5 Li pz 132 -1.529916 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.626509D-02 - MO Center= -6.4D-01, -3.0D-01, -6.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.256347 5 Li s 131 -20.759888 7 Li s - 17 6.022698 1 Li pz 15 -5.961515 1 Li px - 33 -4.600951 2 H s 53 4.509337 4 H s - 76 3.379279 5 Li pz 132 -3.244905 7 Li px - 74 -3.188495 5 Li px 134 3.186733 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.707875D-02 - MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.339016 6 Li s 131 -17.153513 7 Li s - 73 -16.543876 5 Li s 14 11.053448 1 Li s - 98 -8.215199 6 Li s 132 -4.040462 7 Li px - 76 -3.958267 5 Li pz 103 -3.575648 6 Li px - 105 -3.451675 6 Li pz 16 3.152818 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.357575D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.408821 1 Li s 102 -22.171412 6 Li s - 15 4.806487 1 Li px 17 4.729463 1 Li pz - 103 3.929834 6 Li px 10 -3.876926 1 Li s - 105 3.872210 6 Li pz 98 3.765168 6 Li s - 16 2.377797 1 Li py 73 -1.665024 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.900105D-02 - MO Center= -4.1D-01, -6.4D-01, -3.9D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.398385 7 Li s 73 3.275811 5 Li s - 17 2.925042 1 Li pz 15 -2.847485 1 Li px - 33 2.447699 2 H s 53 -2.386971 4 H s - 134 1.977451 7 Li pz 74 -1.958935 5 Li px - 105 -1.967479 6 Li pz 103 1.955482 6 Li px - - Vector 51 Occ=0.000000D+00 E= 3.054495D-02 - MO Center= -1.7D-01, -1.2D+00, -2.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.321073 7 Li s 73 31.885003 5 Li s - 17 11.183430 1 Li pz 15 -10.903697 1 Li px - 53 -5.025011 4 H s 33 4.611231 2 H s - 69 -4.488885 5 Li s 76 4.434297 5 Li pz - 132 -4.438880 7 Li px 134 4.316777 7 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.074334D-02 - MO Center= 3.3D-01, -7.7D-01, 3.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.138306 5 Li s 98 -6.388368 6 Li s - 14 -4.415511 1 Li s 131 -3.973677 7 Li s - 127 3.044167 7 Li s 33 2.501837 2 H s - 100 -2.326796 6 Li py 17 2.300353 1 Li pz - 15 -2.133901 1 Li px 99 2.140120 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.366314D-02 - MO Center= -7.6D-01, -1.7D+00, -8.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 51.348956 1 Li s 73 -17.817292 5 Li s - 131 -16.991225 7 Li s 102 -15.676656 6 Li s - 53 4.975487 4 H s 33 4.796045 2 H s - 16 4.135845 1 Li py 15 4.005612 1 Li px - 17 3.674120 1 Li pz 74 3.319513 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.878231D-02 - MO Center= -5.7D-01, -1.7D+00, -5.7D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.486653 1 Li s 73 -12.612942 5 Li s - 131 -12.631067 7 Li s 10 -12.123747 1 Li s - 102 -6.387295 6 Li s 33 -5.214789 2 H s - 53 -5.219494 4 H s 69 5.088938 5 Li s - 127 5.086262 7 Li s 98 4.751930 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.908113D-02 - MO Center= -9.4D-01, -1.1D+00, -9.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.421142 1 Li s 131 -7.537700 7 Li s - 73 -7.492036 5 Li s 98 -6.000306 6 Li s - 102 3.221456 6 Li s 10 -3.050085 1 Li s - 16 3.016688 1 Li py 53 2.816869 4 H s - 33 2.776013 2 H s 12 -2.344565 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.628469D-02 - MO Center= 4.5D-02, -6.3D-01, 2.5D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.258210 5 Li s 131 -8.124574 7 Li s - 53 4.938148 4 H s 33 -4.855586 2 H s - 69 -4.395855 5 Li s 127 4.334189 7 Li s - 15 -2.016505 1 Li px 17 2.017093 1 Li pz - 76 1.870984 5 Li pz 132 -1.829640 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.619011D-02 - MO Center= -6.0D-01, -1.1D+00, -6.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.963115 2 H s 53 7.900924 4 H s - 10 -7.027535 1 Li s 11 -2.105989 1 Li px - 13 -2.059701 1 Li pz 98 -1.545162 6 Li s - 12 -1.425299 1 Li py 94 -1.429366 6 Li s - 127 -1.115134 7 Li s 102 1.063013 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.955157D-02 - MO Center= 4.9D-01, 3.3D+00, 5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.292583 6 Li s 14 -12.449384 1 Li s - 150 -5.220520 8 H s 43 5.134083 3 H s - 73 -3.446419 5 Li s 131 -3.201168 7 Li s - 103 -3.122915 6 Li px 105 -3.082269 6 Li pz - 149 2.661142 8 H s 42 -2.639959 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.240703D-02 - MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -5.830794 7 Li s 69 5.793199 5 Li s - 73 -5.764103 5 Li s 131 5.670791 7 Li s - 13 4.051124 1 Li pz 11 -3.942587 1 Li px - 15 2.945721 1 Li px 17 -2.938673 1 Li pz - 130 2.036078 7 Li pz 70 -1.990760 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.862426D-02 - MO Center= 1.2D-02, -8.6D-01, -3.6D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.200928 1 Li s 98 -6.003809 6 Li s - 131 -4.620886 7 Li s 73 -4.448576 5 Li s - 53 4.199470 4 H s 33 4.113427 2 H s - 10 3.771566 1 Li s 69 -3.262500 5 Li s - 127 -3.086995 7 Li s 99 1.678596 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.139218D-01 - MO Center= -6.0D-01, -6.8D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.670076 2 H s 53 -2.610497 4 H s - 13 -1.127159 1 Li pz 11 1.093908 1 Li px - 52 0.900414 4 H s 32 -0.885001 2 H s - 131 -0.625756 7 Li s 73 0.590639 5 Li s - 83 0.585751 5 Li dxx 146 -0.585566 7 Li dzz - - Vector 62 Occ=0.000000D+00 E= 1.207589D-01 - MO Center= -1.4D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.815146 1 Li s 53 -2.665025 4 H s - 33 -2.361319 2 H s 14 1.893029 1 Li s - 98 -1.465795 6 Li s 94 1.254746 6 Li s - 131 -1.184663 7 Li s 73 -1.020542 5 Li s - 11 1.003604 1 Li px 99 0.901452 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.238428D-01 - MO Center= -2.3D-01, -9.0D-01, -2.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.875659 2 H s 53 -3.624180 4 H s - 13 -1.859345 1 Li pz 11 1.749204 1 Li px - 73 1.315797 5 Li s 131 -1.266705 7 Li s - 17 1.044033 1 Li pz 69 -1.046795 5 Li s - 15 -1.006019 1 Li px 127 0.995693 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.372568D-01 - MO Center= -5.3D-01, -9.2D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.323687 1 Li s 98 -2.567540 6 Li s - 53 2.317748 4 H s 33 2.298381 2 H s - 69 -2.162053 5 Li s 127 -2.145693 7 Li s - 14 1.162992 1 Li s 6 -0.881582 1 Li s - 99 0.850389 6 Li px 101 0.842333 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.469088D-01 - MO Center= -6.4D-01, -7.5D-01, -6.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -3.755755 5 Li s 33 3.733414 2 H s - 53 -3.731657 4 H s 131 3.713410 7 Li s - 69 1.588480 5 Li s 17 -1.578751 1 Li pz - 15 1.558338 1 Li px 127 -1.560595 7 Li s - 85 0.880579 5 Li dxz 143 -0.866963 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.575995D-01 - MO Center= -5.2D-01, -7.4D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.555948 1 Li s 98 -3.921100 6 Li s - 33 3.413176 2 H s 53 3.354302 4 H s - 69 -1.964280 5 Li s 127 -1.970092 7 Li s - 102 1.297938 6 Li s 12 1.221441 1 Li py - 6 -1.182424 1 Li s 84 1.128644 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.715670D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.176346 2 H s 53 -1.171387 4 H s - 32 0.970735 2 H s 52 -0.961522 4 H s - 142 0.958797 7 Li dxy 87 -0.952284 5 Li dyz - 116 -0.943081 6 Li dyz 113 0.926178 6 Li dxy - 73 -0.745335 5 Li s 131 0.719424 7 Li s - - Vector 68 Occ=0.000000D+00 E= 1.886726D-01 - MO Center= -1.9D-01, -7.2D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.457317 6 Li s 14 -2.497696 1 Li s - 10 2.268924 1 Li s 98 -1.800268 6 Li s - 87 -1.004352 5 Li dyz 142 -1.005811 7 Li dxy - 73 -0.995367 5 Li s 131 -0.979141 7 Li s - 103 -0.784898 6 Li px 105 -0.774691 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.063577D-01 - MO Center= 8.0D-02, -1.3D+00, 7.9D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.621368 1 Li s 33 3.800533 2 H s - 53 3.753721 4 H s 69 -3.175347 5 Li s - 127 -3.183616 7 Li s 10 3.003706 1 Li s - 73 -2.035235 5 Li s 131 -1.985368 7 Li s - 98 -1.870930 6 Li s 114 1.567237 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.191937D-01 - MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.721643 2 H s 53 -3.669645 4 H s - 73 -3.585331 5 Li s 131 3.537007 7 Li s - 17 -1.952057 1 Li pz 15 1.930779 1 Li px - 9 -1.308149 1 Li pz 7 1.271384 1 Li px - 84 -1.055277 5 Li dxy 145 1.055498 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.203892D-01 - MO Center= 2.4D-01, -1.2D+00, 2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.641002 6 Li s 14 -4.774846 1 Li s - 131 2.884319 7 Li s 73 2.867488 5 Li s - 33 -2.563845 2 H s 53 -2.553531 4 H s - 10 1.923216 1 Li s 69 -1.783288 5 Li s - 127 -1.779801 7 Li s 99 -1.454120 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.383265D-01 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -6.237122 6 Li s 33 5.984384 2 H s - 53 5.934004 4 H s 14 4.610668 1 Li s - 6 -1.785592 1 Li s 131 -1.547328 7 Li s - 73 -1.529487 5 Li s 99 1.463645 6 Li px - 101 1.462724 6 Li pz 94 -1.267700 6 Li s - - Vector 73 Occ=0.000000D+00 E= 2.445604D-01 - MO Center= -3.5D-02, -1.2D+00, -3.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.737137 4 H s 33 3.633664 2 H s - 131 3.050056 7 Li s 73 -3.021099 5 Li s - 69 2.888933 5 Li s 127 -2.863240 7 Li s - 52 -2.258575 4 H s 32 2.241852 2 H s - 65 1.260348 5 Li s 68 1.236263 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.599558D-01 - MO Center= -9.4D-01, -1.3D+00, -9.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.413933 4 H s 29 -1.367859 1 Li dzz - 24 1.352725 1 Li dxx 32 1.262349 2 H s - 127 0.857590 7 Li s 69 -0.772517 5 Li s - 146 -0.619137 7 Li dzz 83 0.604330 5 Li dxx - 128 0.570707 7 Li px 72 -0.559489 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.717371D-01 - MO Center= 1.4D-01, -1.1D+00, 1.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.614112 2 H s 53 5.583163 4 H s - 14 4.726054 1 Li s 94 -4.512113 6 Li s - 32 4.391084 2 H s 52 4.294969 4 H s - 73 -3.561762 5 Li s 131 -3.521963 7 Li s - 102 3.420492 6 Li s 123 -3.108888 7 Li s - - Vector 76 Occ=0.000000D+00 E= 2.771481D-01 - MO Center= -6.2D-01, -8.6D-01, -6.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.644477 1 Li s 102 -3.920377 6 Li s - 131 -3.273721 7 Li s 73 -3.249412 5 Li s - 52 1.594235 4 H s 32 1.585016 2 H s - 27 1.181113 1 Li dyy 25 1.070042 1 Li dxy - 28 1.066232 1 Li dyz 98 1.055493 6 Li s - - Vector 77 Occ=0.000000D+00 E= 2.942392D-01 - MO Center= -3.2D-01, -1.1D+00, -3.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.000037 5 Li s 131 -9.928828 7 Li s - 53 5.905910 4 H s 33 -5.872720 2 H s - 32 -4.976726 2 H s 52 4.984097 4 H s - 65 -3.415707 5 Li s 68 -3.347587 5 Li pz - 123 3.356760 7 Li s 124 3.287139 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.030453D-01 - MO Center= -1.2D-01, -1.1D+00, -1.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.827104 1 Li s 102 -8.521957 6 Li s - 10 -7.001331 1 Li s 6 -3.803736 1 Li s - 7 -3.262201 1 Li px 9 -3.239362 1 Li pz - 131 -3.174384 7 Li s 94 3.144702 6 Li s - 73 -2.978533 5 Li s 98 2.805268 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.279787D-01 - MO Center= -1.6D-01, -6.3D-01, -1.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.979671 6 Li s 131 -3.519090 7 Li s - 73 -3.435287 5 Li s 94 -3.050657 6 Li s - 26 2.724953 1 Li dxz 123 2.553836 7 Li s - 65 2.538195 5 Li s 98 -2.460810 6 Li s - 95 2.247682 6 Li px 97 2.217653 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.501686D-01 - MO Center= -4.2D-01, -6.5D-01, -4.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.636604 5 Li s 131 -10.221655 7 Li s - 33 3.606235 2 H s 53 -3.525917 4 H s - 17 3.501382 1 Li pz 15 -3.453003 1 Li px - 32 2.960390 2 H s 52 -2.843189 4 H s - 7 2.797861 1 Li px 9 -2.763556 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.512191D-01 - MO Center= 8.3D-02, 2.1D+00, 1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.155344 1 Li s 131 -4.339296 7 Li s - 73 -3.252337 5 Li s 6 -2.249770 1 Li s - 102 -2.173883 6 Li s 10 -1.576602 1 Li s - 127 1.497901 7 Li s 42 -1.434975 3 H s - 98 1.422182 6 Li s 149 -1.404455 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.604612D-01 - MO Center= -1.3D+00, -6.0D-01, 7.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.161546 5 Li s 10 2.566145 1 Li s - 14 -2.494839 1 Li s 33 2.315327 2 H s - 6 1.714745 1 Li s 127 -1.706304 7 Li s - 32 1.065631 2 H s 143 0.955036 7 Li dxz - 28 0.916217 1 Li dyz 112 -0.919417 6 Li dxx - - Vector 83 Occ=0.000000D+00 E= 3.609108D-01 - MO Center= 6.0D-01, -7.2D-01, -1.4D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.351199 7 Li s 53 2.417626 4 H s - 10 2.016139 1 Li s 14 -1.995216 1 Li s - 69 -1.761473 5 Li s 6 1.356812 1 Li s - 73 -1.266321 5 Li s 25 1.089330 1 Li dxy - 52 1.076073 4 H s 85 1.033991 5 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.635518D-01 - MO Center= -7.7D-01, -2.8D-01, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.036847 7 Li s 73 1.018541 5 Li s - 125 -0.824834 7 Li py 67 0.795919 5 Li py - 66 -0.789711 5 Li px 126 0.785662 7 Li pz - 121 0.737370 7 Li py 63 -0.721954 5 Li py - 7 -0.701955 1 Li px 9 0.705238 1 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.702634D-01 - MO Center= -5.6D-01, -6.7D-01, -5.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.404622 1 Li s 73 -4.542761 5 Li s - 131 -4.529803 7 Li s 102 -4.072013 6 Li s - 53 -2.045756 4 H s 33 -2.027819 2 H s - 6 -1.630167 1 Li s 16 1.312023 1 Li py - 10 -1.077635 1 Li s 15 1.081126 1 Li px - - Vector 86 Occ=0.000000D+00 E= 3.773185D-01 - MO Center= -3.8D-01, -1.0D+00, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.577481 1 Li s 33 3.000849 2 H s - 53 3.004852 4 H s 98 -2.871773 6 Li s - 10 1.811199 1 Li s 73 -1.666392 5 Li s - 131 -1.652379 7 Li s 52 1.321219 4 H s - 32 1.307976 2 H s 6 1.247578 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.849877D-01 - MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.063985 2 H s 53 -2.038315 4 H s - 13 -0.894587 1 Li pz 11 0.876987 1 Li px - 9 0.801744 1 Li pz 7 -0.782867 1 Li px - 126 0.638646 7 Li pz 31 0.630178 2 H s - 51 -0.626450 4 H s 66 -0.623922 5 Li px - - Vector 88 Occ=0.000000D+00 E= 3.880961D-01 - MO Center= -3.7D-01, -1.0D+00, -3.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.867376 1 Li s 73 -3.329909 5 Li s - 131 -3.310097 7 Li s 94 -2.442666 6 Li s - 102 2.211758 6 Li s 115 1.673001 6 Li dyy - 98 -1.636584 6 Li s 112 1.605043 6 Li dxx - 117 1.604205 6 Li dzz 53 -1.233645 4 H s - - Vector 89 Occ=0.000000D+00 E= 3.957558D-01 - MO Center= 6.2D-01, -9.5D-01, 5.8D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.692581 1 Li s 102 -2.633319 6 Li s - 96 1.485370 6 Li py 94 -1.134774 6 Li s - 92 -1.059714 6 Li py 100 -1.000767 6 Li py - 65 -0.942371 5 Li s 123 -0.909775 7 Li s - 33 0.892436 2 H s 53 0.847642 4 H s - - Vector 90 Occ=0.000000D+00 E= 4.027589D-01 - MO Center= -4.8D-01, -1.0D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.740248 1 Li pz 7 2.682895 1 Li px - 73 -2.069156 5 Li s 126 -2.054690 7 Li pz - 66 2.027343 5 Li px 131 2.032627 7 Li s - 146 1.978998 7 Li dzz 83 -1.955465 5 Li dxx - 53 1.827725 4 H s 33 -1.811916 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.164952D-01 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.517447 1 Li s 26 -3.490402 1 Li dxz - 73 -3.031760 5 Li s 131 -3.026464 7 Li s - 6 -1.817454 1 Li s 95 -1.813016 6 Li px - 7 -1.775813 1 Li px 97 -1.766579 6 Li pz - 114 1.751560 6 Li dxz 9 -1.720646 1 Li pz - - Vector 92 Occ=0.000000D+00 E= 4.214069D-01 - MO Center= -5.8D-01, -1.6D+00, -5.8D-01, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.197268 1 Li s 26 2.762843 1 Li dxz - 7 2.598357 1 Li px 9 2.514874 1 Li pz - 95 2.360097 6 Li px 97 2.321571 6 Li pz - 114 -2.088855 6 Li dxz 112 -1.828096 6 Li dxx - 117 -1.796909 6 Li dzz 8 -1.444750 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.487543D-01 - MO Center= -2.3D-01, -1.2D+00, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.696964 2 H s 52 4.119452 4 H s - 33 3.881838 2 H s 53 3.442969 4 H s - 68 -3.104170 5 Li pz 14 -2.991928 1 Li s - 98 -2.596413 6 Li s 124 -2.600696 7 Li px - 95 2.577488 6 Li px 102 2.532002 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.499451D-01 - MO Center= -1.6D-01, -1.0D+00, 5.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.946715 4 H s 7 -4.109147 1 Li px - 9 4.081706 1 Li pz 32 -2.958152 2 H s - 97 2.890383 6 Li pz 69 -2.410405 5 Li s - 127 2.175524 7 Li s 146 -2.118741 7 Li dzz - 123 2.061926 7 Li s 95 -1.994146 6 Li px - - Vector 95 Occ=0.000000D+00 E= 4.685305D-01 - MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.226962 1 Li pz 131 1.077528 7 Li s - 7 -1.069638 1 Li px 127 -1.047713 7 Li s - 69 1.041260 5 Li s 73 -1.039371 5 Li s - 32 -0.913408 2 H s 52 0.823022 4 H s - 97 0.711193 6 Li pz 95 -0.599657 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.685868D-01 - MO Center= -3.5D-01, -2.1D-01, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.836541 1 Li dxx 29 3.834748 1 Li dzz - 6 -2.626812 1 Li s 7 2.501761 1 Li px - 9 2.432668 1 Li pz 10 -2.267193 1 Li s - 52 -2.264947 4 H s 32 -2.206325 2 H s - 27 2.143610 1 Li dyy 98 2.092708 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.919324D-01 - MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.090161 2 H s 52 -5.079928 4 H s - 68 1.955748 5 Li pz 124 -1.958898 7 Li px - 73 -1.851392 5 Li s 131 1.852933 7 Li s - 88 1.693077 5 Li dzz 141 -1.699495 7 Li dxx - 87 -1.172917 5 Li dyz 142 1.169805 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.067776D-01 - MO Center= 2.7D-01, 1.9D+00, 2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.994139 6 Li s 102 -2.254946 6 Li s - 33 -2.175614 2 H s 53 -2.178355 4 H s - 32 2.094166 2 H s 52 2.072687 4 H s - 29 -2.053240 1 Li dzz 24 -2.035786 1 Li dxx - 73 1.410999 5 Li s 131 1.364924 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.748 0.901 0.781 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 20 - overlap 0.900 0.789 0.862 0.944 0.975 0.954 0.706 0.854 0.578 0.547 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.637 0.703 0.809 0.706 0.564 0.755 0.816 0.932 0.897 0.858 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.862 0.877 0.855 0.903 0.862 0.909 0.895 0.911 0.931 0.971 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.953 0.881 0.825 0.687 0.795 0.891 0.888 0.698 0.723 0.905 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 58 59 60 - overlap 0.837 0.871 0.900 0.890 0.914 0.959 0.875 0.936 0.971 0.948 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.956 0.946 0.956 0.973 0.980 0.988 0.989 0.969 0.971 0.993 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 76 75 77 78 79 81 - overlap 0.980 0.983 0.965 0.978 0.959 0.954 0.976 0.987 0.929 0.969 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 88 87 86 89 90 - overlap 0.840 0.790 0.708 0.796 0.677 0.917 0.639 0.610 0.800 0.899 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 94 93 95 96 97 98 99 100 - overlap 0.784 0.787 0.966 0.885 0.993 0.949 0.996 0.989 0.973 0.972 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.997 0.995 0.999 0.999 0.999 0.983 0.995 0.980 0.999 0.993 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 120 120 117 118 123 - overlap 0.997 0.908 0.761 0.888 0.555 0.541 0.512 0.570 0.868 0.704 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 125 121 122 126 126 127 128 129 130 - overlap 0.672 0.594 0.887 0.668 0.752 0.644 0.987 0.991 0.986 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.981 0.952 0.980 0.933 0.976 1.000 1.000 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 149 148 151 - overlap 1.000 1.000 1.000 1.000 1.000 0.948 1.000 0.945 0.997 0.985 - - - alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.984 0.998 1.000 0.979 0.978 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.46556791 y = -1.40523089 z = -0.46646455 - - moments of inertia (a.u.) - ------------------ - 498.834045466109 -10.985451778157 152.567419448943 - -10.985451778157 622.258157160897 -10.327480590896 - 152.567419448943 -10.327480590896 493.004698404357 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.392327 4.174547 1.160775 -4.942995 - 1 0 1 0 -1.614734 6.873183 5.633571 -14.121488 - 1 0 0 1 0.384361 4.152855 1.178790 -4.947284 - - 2 2 0 0 2.135057 -80.283181 -58.883488 141.301726 - 2 1 1 0 -0.956421 -13.186180 -9.420989 21.650748 - 2 1 0 1 -14.065799 24.293505 27.074983 -65.434287 - 2 0 2 0 -10.821034 -94.489967 -86.765876 170.434810 - 2 0 1 1 -1.045946 -13.194667 -9.503600 21.652321 - 2 0 0 2 2.670492 -81.363240 -59.973803 144.007535 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.960460 -3.080560 -1.948985 -0.000310 -0.000025 -0.000304 - 2 h -1.856136 -2.549429 2.273049 -0.000152 0.000838 -0.000389 - 3 h 0.503722 7.127228 0.535379 -0.001093 -0.000111 -0.001093 - 4 h 2.267572 -2.528149 -1.908977 -0.000294 0.000881 -0.000253 - 5 li 2.615744 -0.899577 -5.346348 -0.000845 -0.000259 0.001003 - 6 li 2.141403 -2.824283 2.096506 0.000793 -0.000810 0.000889 - 7 li -5.291566 -0.927359 2.697823 0.000945 -0.000211 -0.000807 - 8 h 1.626486 7.024197 1.656279 0.000955 -0.000303 0.000955 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.49 | - ---------------------------------------- - | WALL | 0.01 | 4.49 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -29.70726861 -2.1D-04 0.00109 0.00070 0.08403 0.21749 2328.2 - - - Limiting step in negative mode 1 eval=-4.9D-03 grad= 1.2D-03 step=-9.0D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2273.9 - Time prior to 1st pass: 2273.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7072601890 -4.59D+01 3.58D-04 5.55D-05 2277.7 - 2.74D-04 5.37D-05 - d= 0,ls=0.0,diis 2 -29.7073139947 -5.38D-05 1.39D-04 1.58D-05 2281.5 - 5.24D-05 1.58D-05 - d= 0,ls=0.0,diis 3 -29.7073283323 -1.43D-05 8.01D-05 2.89D-06 2285.3 - 1.60D-05 2.54D-06 - d= 0,ls=0.0,diis 4 -29.7073291030 -7.71D-07 6.84D-05 1.44D-06 2289.2 - 8.44D-06 6.36D-07 - d= 0,ls=0.0,diis 5 -29.7073320942 -2.99D-06 3.48D-05 3.64D-07 2293.0 - 4.81D-06 1.52D-07 - d= 0,ls=0.0,diis 6 -29.7073330945 -1.00D-06 1.05D-05 2.98D-08 2296.8 - 1.87D-06 1.78D-08 - d= 0,ls=0.0,diis 7 -29.7073331586 -6.41D-08 3.40D-06 9.18D-10 2300.6 - 7.13D-07 5.56D-10 - - - Total DFT energy = -29.707333158590 - One electron energy = -71.201947526923 - Coulomb energy = 31.121679384610 - Exchange-Corr. energy = -5.832365416430 - Nuclear repulsion energy = 16.205300400153 - - Numeric. integr. density = 14.999999151960 - - Total iterative time = 26.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781898D+00 - MO Center= -2.8D+00, -4.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587332 7 Li s 119 0.435994 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781615D+00 - MO Center= 1.4D+00, -4.6D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587318 5 Li s 61 0.436010 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773524D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587371 6 Li s 90 0.435396 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750159D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588104 1 Li s 2 0.431302 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.507638D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246900 3 H s 148 0.246501 8 H s - 42 0.192612 3 H s 149 0.191437 8 H s - 40 0.181864 3 H s 147 0.182091 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.900457D-01 - MO Center= 3.9D-02, -1.3D+00, 2.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.262377 2 H s 52 0.262048 4 H s - 94 0.233885 6 Li s 6 0.198646 1 Li s - 31 0.167444 2 H s 51 0.167274 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.612318D-01 - MO Center= 4.1D-02, -1.3D+00, 2.7D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.313294 2 H s 52 -0.313465 4 H s - 31 0.187421 2 H s 51 -0.187546 4 H s - 65 -0.160217 5 Li s 123 0.160082 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.669165D-01 - MO Center= -1.5D+00, -6.4D-01, -1.5D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.317227 1 Li s 102 -0.296218 6 Li s - 14 0.258451 1 Li s 6 0.225084 1 Li s - 123 0.222850 7 Li s 65 0.220218 5 Li s - 98 -0.192960 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.447937D-01 - MO Center= -1.4D+00, -2.6D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.495154 5 Li s 131 -0.495034 7 Li s - 123 -0.315665 7 Li s 65 0.313770 5 Li s - 69 0.304050 5 Li s 127 -0.304610 7 Li s - 124 0.156537 7 Li px 68 -0.153728 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.302451D-01 - MO Center= 6.5D-01, -4.8D-01, 6.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.718930 6 Li s 69 0.326666 5 Li s - 127 0.322464 7 Li s 94 0.251536 6 Li s - 98 0.239408 6 Li s 6 -0.228970 1 Li s - 14 -0.224535 1 Li s 10 -0.206381 1 Li s - 70 0.154250 5 Li px 130 0.153668 7 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.212292D-01 - MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.990405 1 Li s 73 -1.002757 5 Li s - 131 -0.995152 7 Li s 98 0.439490 6 Li s - 102 0.239751 6 Li s 16 0.215573 1 Li py - 10 0.199427 1 Li s 33 -0.189392 2 H s - 53 -0.186891 4 H s 76 -0.185843 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.152087D-01 - MO Center= 3.9D-01, -8.1D-01, 3.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.422517 6 Li s 73 -0.524843 5 Li s - 131 -0.523550 7 Li s 14 -0.373808 1 Li s - 99 0.267722 6 Li px 101 0.264831 6 Li pz - 94 0.237427 6 Li s 10 0.219406 1 Li s - 103 -0.191542 6 Li px 105 -0.187884 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.121967D-01 - MO Center= 2.3D-01, -3.8D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.080905 5 Li s 131 -2.081602 7 Li s - 17 0.700475 1 Li pz 15 -0.690040 1 Li px - 53 -0.445625 4 H s 33 0.441648 2 H s - 70 0.344663 5 Li px 130 -0.343343 7 Li pz - 76 0.303203 5 Li pz 132 -0.300476 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.468510D-02 - MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.444851 5 Li py 129 -0.444941 7 Li py - 73 0.401839 5 Li s 131 -0.391098 7 Li s - 15 -0.251601 1 Li px 17 0.250645 1 Li pz - 133 -0.180152 7 Li py 75 0.178417 5 Li py - 99 -0.170481 6 Li px 101 0.170958 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.123639D-02 - MO Center= 6.3D-01, -6.5D-01, 6.2D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.420859 6 Li s 14 2.369948 1 Li s - 100 -0.610632 6 Li py 43 0.594257 3 H s - 150 -0.592932 8 H s 104 -0.536508 6 Li py - 15 0.428300 1 Li px 17 0.424237 1 Li pz - 103 0.385145 6 Li px 105 0.376715 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.196009D-02 - MO Center= -6.3D-02, -4.7D-01, -6.1D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.922522 1 Li s 102 -0.522523 6 Li s - 33 -0.514319 2 H s 53 -0.516610 4 H s - 98 -0.425840 6 Li s 131 0.347311 7 Li s - 72 0.337865 5 Li pz 73 0.338201 5 Li s - 128 0.336587 7 Li px 100 -0.284039 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.858680D-02 - MO Center= -5.4D-01, -1.8D-01, -4.9D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.802747 7 Li s 69 -0.795990 5 Li s - 102 -0.761189 6 Li s 33 0.749205 2 H s - 53 0.715135 4 H s 12 -0.573363 1 Li py - 16 -0.560886 1 Li py 128 -0.493421 7 Li px - 104 0.487200 6 Li py 72 -0.475802 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.577747D-02 - MO Center= 8.1D-01, -1.0D+00, 7.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.474402 4 H s 33 1.452989 2 H s - 101 -0.765336 6 Li pz 99 0.752092 6 Li px - 105 -0.616524 6 Li pz 103 0.595896 6 Li px - 73 -0.553249 5 Li s 72 0.536712 5 Li pz - 131 0.536779 7 Li s 128 -0.514401 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.136081D-02 - MO Center= -1.0D+00, -1.4D+00, -9.8D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.204827 1 Li s 102 -6.480215 6 Li s - 73 -1.115281 5 Li s 131 -1.098673 7 Li s - 103 0.959216 6 Li px 105 0.945740 6 Li pz - 98 0.760376 6 Li s 150 -0.711072 8 H s - 15 0.697621 1 Li px 17 0.674650 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.036146D-02 - MO Center= -1.1D+00, -4.9D-02, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.444952 1 Li s 131 -4.835575 7 Li s - 73 -4.810650 5 Li s 102 2.535437 6 Li s - 33 -0.942949 2 H s 98 0.945444 6 Li s - 53 -0.935150 4 H s 76 -0.935146 5 Li pz - 132 -0.928223 7 Li px 104 0.858070 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.671451D-02 - MO Center= 6.0D-01, -1.8D+00, 5.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.618679 6 Li s 14 -1.251657 1 Li s - 98 -1.000605 6 Li s 150 0.667251 8 H s - 13 0.587449 1 Li pz 11 0.582338 1 Li px - 127 -0.548877 7 Li s 43 -0.543472 3 H s - 69 -0.529777 5 Li s 104 0.519710 6 Li py - - Vector 22 Occ=0.000000D+00 E=-6.563805D-02 - MO Center= -2.4D+00, 1.1D+00, -2.3D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.633802 5 Li s 131 -2.584590 7 Li s - 69 -1.362946 5 Li s 127 1.357218 7 Li s - 74 -0.722475 5 Li px 134 0.708516 7 Li pz - 53 0.322736 4 H s 33 -0.316493 2 H s - 133 -0.244094 7 Li py 75 0.236381 5 Li py - - Vector 23 Occ=0.000000D+00 E=-6.309977D-02 - MO Center= 1.1D-01, 3.8D-01, 1.5D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.371812 6 Li pz 103 1.338740 6 Li px - 17 1.160166 1 Li pz 15 -1.152509 1 Li px - 76 -1.023408 5 Li pz 132 1.025055 7 Li px - 134 0.928267 7 Li pz 74 -0.917426 5 Li px - 73 -0.848368 5 Li s 13 0.812664 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.019089D-02 - MO Center= -9.6D-01, 5.5D-01, -1.0D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.898051 1 Li s 73 -5.811953 5 Li s - 131 -5.794226 7 Li s 10 3.518418 1 Li s - 76 -1.700488 5 Li pz 132 -1.682454 7 Li px - 102 1.628218 6 Li s 134 1.432006 7 Li pz - 74 1.419450 5 Li px 69 -1.278231 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.766332D-02 - MO Center= -1.2D-01, -1.5D+00, -1.4D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.847672 1 Li s 73 -8.233672 5 Li s - 131 -8.236226 7 Li s 102 5.437660 6 Li s - 134 1.749481 7 Li pz 74 1.723727 5 Li px - 16 1.595009 1 Li py 15 -1.511762 1 Li px - 17 -1.458340 1 Li pz 76 -1.170809 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.535459D-02 - MO Center= -2.3D-02, -4.3D-01, -7.2D-03, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.097898 6 Li s 14 -12.473183 1 Li s - 131 -4.750267 7 Li s 73 -4.683746 5 Li s - 103 -4.021908 6 Li px 105 -3.975737 6 Li pz - 15 -3.395083 1 Li px 17 -3.280999 1 Li pz - 10 -2.975705 1 Li s 98 2.526188 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.341358D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.216987 5 Li s 17 -5.066122 1 Li pz - 131 5.033524 7 Li s 15 4.939981 1 Li px - 103 -1.727482 6 Li px 105 1.700479 6 Li pz - 74 1.052184 5 Li px 134 -1.009227 7 Li pz - 72 0.795426 5 Li pz 128 -0.796217 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.028393D-02 - MO Center= -9.7D-02, -1.4D+00, -8.0D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.925126 1 Li pz 15 3.834594 1 Li px - 73 -3.499284 5 Li s 131 3.391670 7 Li s - 133 -1.528421 7 Li py 75 1.504657 5 Li py - 132 -1.051955 7 Li px 76 1.045562 5 Li pz - 103 -0.995564 6 Li px 105 0.969292 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.705972D-02 - MO Center= -1.8D-01, -1.4D+00, -1.7D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.763528 6 Li s 73 -5.792648 5 Li s - 131 -5.647499 7 Li s 14 2.728445 1 Li s - 132 -1.982937 7 Li px 76 -1.971847 5 Li pz - 103 -1.347444 6 Li px 98 1.335306 6 Li s - 105 -1.322207 6 Li pz 16 1.313918 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.419283D-02 - MO Center= -6.7D-01, -2.1D+00, -6.8D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.403285 1 Li s 73 -10.562868 5 Li s - 131 -10.602214 7 Li s 102 -10.442356 6 Li s - 16 5.711972 1 Li py 15 3.683419 1 Li px - 17 3.696261 1 Li pz 76 -1.973718 5 Li pz - 132 -1.936130 7 Li px 10 1.800148 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.697526D-02 - MO Center= 2.0D-01, -1.7D+00, 3.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.840587 6 Li s 73 -6.480823 5 Li s - 131 -4.360020 7 Li s 76 -2.877119 5 Li pz - 104 2.687499 6 Li py 132 -2.699801 7 Li px - 10 1.834831 1 Li s 98 -1.658836 6 Li s - 15 1.560204 1 Li px 16 -1.538742 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.637765D-02 - MO Center= -4.5D-01, -1.4D+00, -6.3D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 43.332674 5 Li s 131 -43.393478 7 Li s - 17 18.022015 1 Li pz 15 -17.719956 1 Li px - 74 -7.044427 5 Li px 134 7.028686 7 Li pz - 75 -5.190241 5 Li py 133 5.158831 7 Li py - 132 -4.199771 7 Li px 76 4.153280 5 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.314697D-02 - MO Center= -9.7D-01, -1.4D+00, -7.2D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.399177 1 Li s 131 -30.223021 7 Li s - 73 -29.733695 5 Li s 16 6.844720 1 Li py - 134 6.376906 7 Li pz 74 6.044402 5 Li px - 76 -4.449281 5 Li pz 132 -4.370103 7 Li px - 102 -4.178606 6 Li s 17 2.661521 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.273785D-02 - MO Center= 1.9D+00, -1.8D+00, 1.7D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.098262 6 Li px 105 -4.090751 6 Li pz - 131 3.801197 7 Li s 74 -2.370287 5 Li px - 14 -1.997483 1 Li s 134 1.942927 7 Li pz - 73 -1.689649 5 Li s 132 1.359057 7 Li px - 53 1.331424 4 H s 33 -1.274568 2 H s - - Vector 35 Occ=0.000000D+00 E=-2.873371D-02 - MO Center= -1.0D+00, -1.0D+00, -8.1D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 53.330313 1 Li s 102 -40.401312 6 Li s - 73 -9.692646 5 Li s 15 9.122575 1 Li px - 103 7.430287 6 Li px 17 6.974666 1 Li pz - 105 6.746969 6 Li pz 131 -2.853415 7 Li s - 69 -2.083226 5 Li s 127 -1.968165 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.837015D-02 - MO Center= -1.4D+00, 3.2D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -36.252303 7 Li s 73 35.429146 5 Li s - 17 11.298876 1 Li pz 15 -9.630050 1 Li px - 76 6.833868 5 Li pz 132 -6.853621 7 Li px - 14 4.732861 1 Li s 134 4.415724 7 Li pz - 74 -4.172560 5 Li px 75 -3.980396 5 Li py - - Vector 37 Occ=0.000000D+00 E=-2.492373D-02 - MO Center= 6.6D-01, -1.0D-01, 6.0D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.135547 6 Li s 10 9.587834 1 Li s - 14 -7.058351 1 Li s 69 -3.797811 5 Li s - 98 -3.778508 6 Li s 127 -3.774752 7 Li s - 131 -2.870764 7 Li s 103 -2.800137 6 Li px - 105 -2.757349 6 Li pz 73 -2.636319 5 Li s - - Vector 38 Occ=0.000000D+00 E=-2.223156D-02 - MO Center= -2.8D-02, -8.2D-01, -5.9D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.140295 6 Li s 73 -17.436067 5 Li s - 131 -16.869070 7 Li s 14 10.043966 1 Li s - 103 -5.062560 6 Li px 105 -4.979350 6 Li pz - 10 -4.771382 1 Li s 76 -3.942225 5 Li pz - 132 -3.834231 7 Li px 16 3.135075 1 Li py - - Vector 39 Occ=0.000000D+00 E=-2.035234D-02 - MO Center= 6.7D-01, -1.2D-01, 6.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.705705 6 Li s 14 -14.396563 1 Li s - 98 7.270275 6 Li s 99 -3.075787 6 Li px - 101 -3.010962 6 Li pz 73 -2.725646 5 Li s - 33 -2.695224 2 H s 53 -2.677246 4 H s - 43 2.653477 3 H s 17 -2.481838 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.743907D-02 - MO Center= -3.3D-01, 1.2D+00, -3.2D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.467626 7 Li s 73 17.223420 5 Li s - 17 7.683062 1 Li pz 15 -7.568959 1 Li px - 69 -6.359245 5 Li s 127 6.337501 7 Li s - 13 -4.372415 1 Li pz 11 4.276514 1 Li px - 134 3.341160 7 Li pz 74 -3.262741 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.532059D-02 - MO Center= 7.4D-01, 1.5D+00, 7.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.634484 1 Li s 102 -12.921460 6 Li s - 73 -12.777802 5 Li s 131 -12.621482 7 Li s - 16 4.947117 1 Li py 74 3.343786 5 Li px - 134 3.336470 7 Li pz 98 -2.895946 6 Li s - 103 2.225418 6 Li px 105 2.209267 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 3.117579D-03 - MO Center= -4.3D-01, -2.0D+00, -4.3D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.308924 7 Li s 73 21.200361 5 Li s - 17 10.802728 1 Li pz 15 -10.488150 1 Li px - 133 3.119934 7 Li py 75 -3.058098 5 Li py - 134 2.915125 7 Li pz 74 -2.861610 5 Li px - 33 -2.312475 2 H s 53 2.228358 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.993038D-03 - MO Center= -7.9D-02, -6.6D-01, -7.2D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.298729 1 Li s 102 -8.935058 6 Li s - 69 4.200683 5 Li s 127 4.132742 7 Li s - 10 -3.763458 1 Li s 15 2.083626 1 Li px - 128 1.946024 7 Li px 53 -1.927413 4 H s - 72 1.885929 5 Li pz 33 -1.821627 2 H s - - Vector 44 Occ=0.000000D+00 E= 7.174624D-03 - MO Center= 2.2D-01, -2.2D+00, 2.1D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.506206 1 Li s 73 -15.619680 5 Li s - 131 -15.332236 7 Li s 102 13.366581 6 Li s - 98 -7.554564 6 Li s 10 4.345218 1 Li s - 33 3.452230 2 H s 76 -3.441677 5 Li pz - 53 3.421586 4 H s 132 -3.389939 7 Li px - - Vector 45 Occ=0.000000D+00 E= 1.178019D-02 - MO Center= 1.5D-01, 8.8D-01, 1.0D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.271047 1 Li s 102 -11.651701 6 Li s - 73 -8.827584 5 Li s 131 -8.549773 7 Li s - 10 -5.063578 1 Li s 98 3.690985 6 Li s - 15 2.879187 1 Li px 17 2.694754 1 Li pz - 103 2.478667 6 Li px 105 2.473700 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.338773D-02 - MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.902207 5 Li s 13 1.722699 1 Li pz - 11 -1.670471 1 Li px 105 1.492270 6 Li pz - 103 -1.457834 6 Li px 131 -1.382338 7 Li s - 17 -1.087710 1 Li pz 15 1.022902 1 Li px - 72 0.924273 5 Li pz 128 -0.910626 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.848898D-02 - MO Center= -2.0D-01, -1.5D+00, -1.9D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.170127 7 Li s 73 12.093943 5 Li s - 33 -6.743357 2 H s 53 6.747502 4 H s - 69 -3.177598 5 Li s 127 3.181847 7 Li s - 17 2.915905 1 Li pz 15 -2.892195 1 Li px - 132 -2.253409 7 Li px 76 2.240816 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.016191D-02 - MO Center= -1.1D+00, -6.2D-01, -1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.657975 1 Li s 131 -10.019779 7 Li s - 73 -9.891667 5 Li s 102 -5.257563 6 Li s - 10 -4.711085 1 Li s 15 3.736613 1 Li px - 17 3.744788 1 Li pz 16 3.638519 1 Li py - 76 -2.493475 5 Li pz 132 -2.495118 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.664030D-02 - MO Center= -5.1D-02, -1.1D+00, -4.0D-03, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.345783 6 Li s 14 -16.532703 1 Li s - 98 -9.540957 6 Li s 131 -4.320387 7 Li s - 73 -4.186039 5 Li s 103 -3.933323 6 Li px - 105 -3.795756 6 Li pz 10 3.348139 1 Li s - 69 3.307289 5 Li s 127 3.315898 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.705451D-02 - MO Center= -2.0D-01, -8.5D-01, -2.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.136594 5 Li s 105 2.080421 6 Li pz - 131 -2.001875 7 Li s 101 -1.972182 6 Li pz - 103 -1.926843 6 Li px 99 1.859191 6 Li px - 69 -1.414538 5 Li s 127 1.322649 7 Li s - 72 -1.266700 5 Li pz 128 1.269588 7 Li px - - Vector 51 Occ=0.000000D+00 E= 3.262804D-02 - MO Center= -3.2D-01, -8.2D-01, -3.2D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.741766 6 Li s 131 -4.532081 7 Li s - 73 -4.070976 5 Li s 98 3.245901 6 Li s - 14 2.620091 1 Li s 10 -2.201177 1 Li s - 100 1.987198 6 Li py 43 1.738757 3 H s - 72 -1.596598 5 Li pz 128 -1.590558 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.929111D-02 - MO Center= -6.0D-01, -5.2D-01, -6.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.964759 5 Li s 131 -32.611299 7 Li s - 17 11.484576 1 Li pz 15 -11.341366 1 Li px - 69 -4.770022 5 Li s 127 4.763672 7 Li s - 74 -4.521269 5 Li px 134 4.530985 7 Li pz - 76 4.356261 5 Li pz 132 -4.260292 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.134538D-02 - MO Center= -6.0D-01, -2.1D+00, -5.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.572770 1 Li s 131 -14.548781 7 Li s - 73 -13.975873 5 Li s 102 -12.343452 6 Li s - 33 4.307865 2 H s 53 4.276429 4 H s - 10 -3.512334 1 Li s 98 -3.396648 6 Li s - 16 3.110028 1 Li py 17 2.933164 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.116758D-02 - MO Center= -2.0D-01, -1.5D+00, -2.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.276745 1 Li s 53 -6.149907 4 H s - 33 -6.062093 2 H s 98 6.081596 6 Li s - 102 -5.478662 6 Li s 73 -4.417449 5 Li s - 131 -4.111832 7 Li s 10 -2.042252 1 Li s - 99 -1.928987 6 Li px 101 -1.917867 6 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.171302D-02 - MO Center= -1.1D+00, -8.4D-01, -1.0D+00, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.236800 1 Li s 131 -12.059485 7 Li s - 73 -11.693975 5 Li s 10 -11.620547 1 Li s - 127 5.705116 7 Li s 69 5.596854 5 Li s - 16 3.343282 1 Li py 134 2.650731 7 Li pz - 12 -2.574127 1 Li py 74 2.569370 5 Li px - - Vector 56 Occ=0.000000D+00 E= 5.727156D-02 - MO Center= 8.8D-02, -6.0D-01, 6.7D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.703111 5 Li s 131 -10.443376 7 Li s - 33 -4.649678 2 H s 53 4.505778 4 H s - 69 -4.197018 5 Li s 127 4.063625 7 Li s - 17 2.699431 1 Li pz 15 -2.662309 1 Li px - 76 2.361962 5 Li pz 132 -2.302394 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.453748D-02 - MO Center= -6.8D-01, -1.4D+00, -6.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -7.058800 2 H s 53 -7.065179 4 H s - 14 6.448992 1 Li s 102 -6.305486 6 Li s - 10 5.472880 1 Li s 11 2.644488 1 Li px - 13 2.544258 1 Li pz 127 2.100374 7 Li s - 69 2.057211 5 Li s 94 1.304487 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.980888D-02 - MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.870943 6 Li s 14 -7.801534 1 Li s - 150 -5.120816 8 H s 43 4.981893 3 H s - 73 -4.613598 5 Li s 131 -4.275209 7 Li s - 103 -2.697052 6 Li px 42 -2.675717 3 H s - 105 -2.670969 6 Li pz 149 2.677424 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.091304D-02 - MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.706590 5 Li s 131 -6.687367 7 Li s - 69 -5.774866 5 Li s 127 5.771950 7 Li s - 13 -4.078641 1 Li pz 11 3.950546 1 Li px - 15 -3.303811 1 Li px 17 3.309218 1 Li pz - 130 -2.065452 7 Li pz 70 2.032590 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.259321D-02 - MO Center= 2.0D-01, -8.1D-01, 1.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.889370 1 Li s 98 -6.440211 6 Li s - 10 5.074617 1 Li s 131 -4.492569 7 Li s - 73 -4.378398 5 Li s 53 2.954104 4 H s - 33 2.897189 2 H s 69 -2.898016 5 Li s - 127 -2.773193 7 Li s 99 2.030147 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.103478D-01 - MO Center= -6.1D-01, -6.7D-01, -6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.832255 7 Li s 73 1.787849 5 Li s - 53 -1.319009 4 H s 33 1.301430 2 H s - 52 1.030126 4 H s 32 -1.021727 2 H s - 13 -0.805853 1 Li pz 11 0.784669 1 Li px - 15 -0.687268 1 Li px 17 0.686168 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.193596D-01 - MO Center= -2.0D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.273458 1 Li s 102 -2.815344 6 Li s - 33 2.676722 2 H s 53 2.683145 4 H s - 69 -1.207787 5 Li s 127 -1.211871 7 Li s - 94 -1.012622 6 Li s 15 0.830424 1 Li px - 17 0.807451 1 Li pz 68 -0.740598 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.270909D-01 - MO Center= -4.0D-02, -1.1D+00, -4.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.861429 2 H s 53 -4.844338 4 H s - 13 -1.473479 1 Li pz 11 1.447145 1 Li px - 32 -0.649320 2 H s 52 0.635142 4 H s - 65 0.626422 5 Li s 123 -0.618607 7 Li s - 97 -0.604113 6 Li pz 68 0.596196 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.453783D-01 - MO Center= -5.4D-01, -9.4D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.821374 1 Li s 33 1.618482 2 H s - 53 1.610433 4 H s 98 -1.593826 6 Li s - 69 -1.316710 5 Li s 127 -1.298928 7 Li s - 6 -0.787560 1 Li s 99 0.651643 6 Li px - 101 0.642670 6 Li pz 86 0.604494 5 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.551464D-01 - MO Center= -6.8D-01, -7.0D-01, -6.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.045801 5 Li s 131 -4.004836 7 Li s - 33 -3.023696 2 H s 53 2.994932 4 H s - 17 1.828650 1 Li pz 15 -1.801609 1 Li px - 69 -1.221790 5 Li s 127 1.211445 7 Li s - 85 -0.846397 5 Li dxz 143 0.844526 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.681691D-01 - MO Center= -5.2D-01, -7.5D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.686733 1 Li s 98 -3.621647 6 Li s - 33 2.762572 2 H s 53 2.764486 4 H s - 69 -1.856054 5 Li s 127 -1.854151 7 Li s - 12 1.151596 1 Li py 102 1.153726 6 Li s - 84 1.106470 5 Li dxy 145 1.094577 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.746560D-01 - MO Center= 1.6D-01, -9.9D-01, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -0.928540 6 Li dyz 113 0.914508 6 Li dxy - 131 -0.885861 7 Li s 142 0.880304 7 Li dxy - 73 0.862490 5 Li s 87 -0.863928 5 Li dyz - 145 0.623066 7 Li dyz 84 -0.619554 5 Li dxy - 11 0.592951 1 Li px 13 -0.595352 1 Li pz - - Vector 68 Occ=0.000000D+00 E= 1.979061D-01 - MO Center= -9.9D-02, -8.3D-01, -1.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.866384 6 Li s 10 3.597593 1 Li s - 14 -2.939890 1 Li s 98 -2.665818 6 Li s - 33 1.744808 2 H s 53 1.737213 4 H s - 69 -1.114162 5 Li s 127 -1.089597 7 Li s - 73 -0.908089 5 Li s 11 0.900300 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.100309D-01 - MO Center= 5.5D-02, -1.3D+00, 5.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.771133 1 Li s 33 4.207992 2 H s - 53 4.181065 4 H s 69 -2.991230 5 Li s - 127 -2.989787 7 Li s 73 -2.502774 5 Li s - 131 -2.482845 7 Li s 98 -2.105475 6 Li s - 10 1.996886 1 Li s 114 1.570485 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.206619D-01 - MO Center= 3.5D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.689768 6 Li s 14 5.398102 1 Li s - 131 -3.097044 7 Li s 73 -2.957479 5 Li s - 53 2.541668 4 H s 33 2.398561 2 H s - 69 1.575453 5 Li s 127 1.567030 7 Li s - 10 -1.508355 1 Li s 99 1.492388 6 Li px - - Vector 71 Occ=0.000000D+00 E= 2.242893D-01 - MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.581907 5 Li s 131 -2.483876 7 Li s - 33 -2.210517 2 H s 53 2.203747 4 H s - 15 -1.703377 1 Li px 17 1.707351 1 Li pz - 127 -1.234799 7 Li s 69 1.165646 5 Li s - 84 0.980614 5 Li dxy 145 -0.981843 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.454785D-01 - MO Center= -3.0D-01, -1.3D+00, -2.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.082759 6 Li s 33 4.860168 2 H s - 53 4.642837 4 H s 14 2.888712 1 Li s - 6 -1.859943 1 Li s 101 1.283188 6 Li pz - 99 1.272670 6 Li px 9 -0.988679 1 Li pz - 116 0.948284 6 Li dyz 7 -0.921033 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.462081D-01 - MO Center= -1.6D-01, -1.2D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.510155 4 H s 33 3.255459 2 H s - 73 -2.285931 5 Li s 131 2.269120 7 Li s - 52 -2.133286 4 H s 32 2.103268 2 H s - 69 1.928853 5 Li s 127 -1.907355 7 Li s - 95 1.069786 6 Li px 97 -1.064404 6 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.611520D-01 - MO Center= -7.9D-01, -1.1D+00, -7.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.262733 4 H s 24 1.248074 1 Li dxx - 29 -1.248762 1 Li dzz 32 1.219595 2 H s - 127 0.930924 7 Li s 69 -0.905536 5 Li s - 128 0.640510 7 Li px 72 -0.630920 5 Li pz - 146 -0.626271 7 Li dzz 83 0.620057 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.729435D-01 - MO Center= -4.8D-01, -9.4D-01, -4.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.174045 1 Li s 102 -4.649455 6 Li s - 73 -2.228455 5 Li s 131 -2.237141 7 Li s - 33 -1.840011 2 H s 53 -1.821982 4 H s - 10 1.805768 1 Li s 25 1.205193 1 Li dxy - 28 1.197585 1 Li dyz 98 1.116701 6 Li s - - Vector 76 Occ=0.000000D+00 E= 2.860360D-01 - MO Center= 2.2D-01, -9.4D-01, 1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.604206 1 Li s 53 4.550587 4 H s - 33 4.520527 2 H s 131 -4.279153 7 Li s - 94 -4.246841 6 Li s 73 -4.197049 5 Li s - 32 4.127683 2 H s 52 4.123262 4 H s - 10 -2.943228 1 Li s 95 2.761463 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.105153D-01 - MO Center= 4.8D-02, -1.1D+00, 4.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.962866 1 Li s 102 -8.594853 6 Li s - 10 -6.561532 1 Li s 94 3.775111 6 Li s - 6 -3.614482 1 Li s 98 3.501250 6 Li s - 7 -3.120576 1 Li px 9 -3.103413 1 Li pz - 95 -2.947222 6 Li px 97 -2.768026 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.125516D-01 - MO Center= -1.2D-01, -1.1D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.505084 5 Li s 131 -7.329866 7 Li s - 33 -5.672214 2 H s 53 5.643386 4 H s - 32 -5.104123 2 H s 52 5.098095 4 H s - 65 -3.155647 5 Li s 68 -3.145110 5 Li pz - 124 3.068251 7 Li px 123 3.034557 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.433010D-01 - MO Center= 1.0D-01, -4.0D-01, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.535153 6 Li s 131 -3.282034 7 Li s - 73 -3.210855 5 Li s 26 2.869606 1 Li dxz - 123 2.877564 7 Li s 65 2.846895 5 Li s - 94 -2.685566 6 Li s 10 -2.409667 1 Li s - 127 2.056857 7 Li s 69 2.022000 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.553267D-01 - MO Center= 6.2D-03, 1.7D+00, 3.1D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.839295 1 Li s 73 -4.242348 5 Li s - 131 -4.208436 7 Li s 6 -2.824240 1 Li s - 10 -2.145838 1 Li s 102 -1.949537 6 Li s - 127 1.887481 7 Li s 69 1.843370 5 Li s - 65 1.702278 5 Li s 123 1.698901 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.599438D-01 - MO Center= -6.8D-01, -7.7D-01, -7.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.632727 5 Li s 131 -7.550796 7 Li s - 17 2.679071 1 Li pz 15 -2.629839 1 Li px - 9 -2.566004 1 Li pz 7 2.498381 1 Li px - 65 -2.146439 5 Li s 123 2.076457 7 Li s - 28 -1.959363 1 Li dyz 25 1.931985 1 Li dxy - - Vector 82 Occ=0.000000D+00 E= 3.669505D-01 - MO Center= -2.6D-01, -1.1D-01, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.758385 1 Li s 6 2.224044 1 Li s - 14 -2.115904 1 Li s 98 -1.799346 6 Li s - 102 1.293629 6 Li s 27 -1.271520 1 Li dyy - 123 1.259438 7 Li s 65 1.177293 5 Li s - 33 1.153640 2 H s 53 1.149099 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.690368D-01 - MO Center= -5.3D-01, -6.8D-01, -4.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.561914 7 Li s 73 7.497627 5 Li s - 17 2.108941 1 Li pz 15 -2.087737 1 Li px - 33 1.777862 2 H s 53 -1.778343 4 H s - 123 1.570218 7 Li s 9 -1.528828 1 Li pz - 7 1.491185 1 Li px 65 -1.471498 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.818528D-01 - MO Center= -3.1D-01, -8.9D-01, -2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.863046 1 Li s 102 -4.088925 6 Li s - 73 -3.801095 5 Li s 131 -3.720649 7 Li s - 32 1.661250 2 H s 52 1.597157 4 H s - 16 1.165200 1 Li py 98 -1.127150 6 Li s - 94 -1.086882 6 Li s 15 0.991367 1 Li px - - Vector 85 Occ=0.000000D+00 E= 3.850141D-01 - MO Center= 1.4D-01, -9.6D-01, 4.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.496598 7 Li s 73 -1.230881 5 Li s - 53 0.966233 4 H s 33 -0.947069 2 H s - 66 0.609051 5 Li px 7 0.578534 1 Li px - 51 0.568016 4 H s 52 -0.558192 4 H s - 126 -0.559698 7 Li pz 9 -0.546097 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.922825D-01 - MO Center= -2.5D-01, -2.5D-01, -2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.501635 5 Li s 131 -2.315405 7 Li s - 9 1.398000 1 Li pz 7 -1.304759 1 Li px - 123 1.218891 7 Li s 65 -1.211732 5 Li s - 146 -1.196741 7 Li dzz 83 1.164365 5 Li dxx - 66 -1.126547 5 Li px 126 1.119528 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.944467D-01 - MO Center= -3.7D-01, -1.2D+00, -3.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.681040 1 Li s 131 -3.092379 7 Li s - 73 -2.964806 5 Li s 94 -2.462718 6 Li s - 33 -2.365308 2 H s 53 -2.350511 4 H s - 112 1.944476 6 Li dxx 117 1.941726 6 Li dzz - 115 1.782156 6 Li dyy 7 -1.416330 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.999260D-01 - MO Center= -6.5D-02, -4.2D-01, -6.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.621572 2 H s 53 2.614158 4 H s - 98 -1.821581 6 Li s 14 1.318577 1 Li s - 26 1.093905 1 Li dxz 94 -1.013333 6 Li s - 67 0.900439 5 Li py 125 0.895528 7 Li py - 69 -0.861491 5 Li s 127 -0.864469 7 Li s - - Vector 89 Occ=0.000000D+00 E= 4.061670D-01 - MO Center= 6.8D-02, -1.0D+00, 6.1D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.990778 1 Li s 102 -3.798774 6 Li s - 10 -1.169886 1 Li s 96 1.168904 6 Li py - 6 -1.162232 1 Li s 73 -1.017442 5 Li s - 131 -1.015794 7 Li s 65 -0.938045 5 Li s - 123 -0.931759 7 Li s 98 0.899833 6 Li s - - Vector 90 Occ=0.000000D+00 E= 4.212812D-01 - MO Center= -8.1D-01, -9.7D-01, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.876985 1 Li pz 7 2.843228 1 Li px - 33 -2.228892 2 H s 53 2.212947 4 H s - 146 1.988193 7 Li dzz 83 -1.971045 5 Li dxx - 126 -1.870114 7 Li pz 66 1.859645 5 Li px - 131 1.862630 7 Li s 73 -1.841107 5 Li s - - Vector 91 Occ=0.000000D+00 E= 4.271718D-01 - MO Center= -5.6D-02, -1.4D+00, -6.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.326362 1 Li s 26 -4.330996 1 Li dxz - 7 -3.228606 1 Li px 9 -3.167963 1 Li pz - 95 -3.125344 6 Li px 97 -3.057171 6 Li pz - 114 2.742217 6 Li dxz 112 2.599847 6 Li dxx - 117 2.546485 6 Li dzz 73 -2.334044 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.462097D-01 - MO Center= -7.8D-01, -1.7D+00, -7.7D-01, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.865249 1 Li s 131 -2.885983 7 Li s - 73 -2.846289 5 Li s 32 -2.408102 2 H s - 52 -2.267844 4 H s 8 -1.948356 1 Li py - 102 -1.921985 6 Li s 6 -1.373737 1 Li s - 26 1.241942 1 Li dxz 68 1.177059 5 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.561800D-01 - MO Center= -1.7D-02, -9.7D-01, -3.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.506623 2 H s 52 -4.239926 4 H s - 9 -3.810659 1 Li pz 7 3.722989 1 Li px - 95 2.517769 6 Li px 97 -2.439390 6 Li pz - 127 -2.021803 7 Li s 69 1.984486 5 Li s - 13 1.762390 1 Li pz 11 -1.719844 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.622897D-01 - MO Center= -4.2D-01, -1.2D+00, -4.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.113991 4 H s 32 4.747936 2 H s - 53 2.351062 4 H s 33 2.294049 2 H s - 98 -2.190096 6 Li s 124 -2.150823 7 Li px - 68 -2.137628 5 Li pz 102 1.878473 6 Li s - 141 -1.838104 7 Li dxx 88 -1.793645 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.698838D-01 - MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.498259 7 Li s 73 1.486237 5 Li s - 7 1.453255 1 Li px 9 -1.455522 1 Li pz - 52 -1.380986 4 H s 32 1.266042 2 H s - 127 1.129319 7 Li s 69 -1.099417 5 Li s - 97 -0.729748 6 Li pz 95 0.692552 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.780074D-01 - MO Center= -4.4D-01, -2.6D-01, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.779629 1 Li dzz 24 3.751923 1 Li dxx - 6 -2.596645 1 Li s 27 2.131291 1 Li dyy - 10 -1.992472 1 Li s 7 1.773691 1 Li px - 9 1.780850 1 Li pz 95 1.696874 6 Li px - 97 1.702383 6 Li pz 112 -1.555417 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 4.980416D-01 - MO Center= -1.0D-01, -1.3D+00, -9.1D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.628979 2 H s 52 -4.551593 4 H s - 68 2.089019 5 Li pz 124 -2.099213 7 Li px - 141 -1.846088 7 Li dxx 88 1.832181 5 Li dzz - 131 1.642877 7 Li s 73 -1.595341 5 Li s - 33 -1.364434 2 H s 53 1.355164 4 H s - - Vector 98 Occ=0.000000D+00 E= 5.116720D-01 - MO Center= 1.7D-01, 1.6D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.491245 6 Li s 33 -2.944892 2 H s - 53 -2.946378 4 H s 102 -2.378796 6 Li s - 29 -2.298011 1 Li dzz 24 -2.280282 1 Li dxx - 52 1.709444 4 H s 32 1.680462 2 H s - 73 1.549675 5 Li s 8 -1.504306 1 Li py - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781636D+00 - MO Center= -2.8D+00, -4.7D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586866 7 Li s 119 0.437449 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781357D+00 - MO Center= 1.4D+00, -4.6D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586861 5 Li s 61 0.437453 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773271D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587261 6 Li s 90 0.435458 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749924D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587213 1 Li s 2 0.433642 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.508027D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246823 3 H s 148 0.246356 8 H s - 42 0.191163 3 H s 149 0.188912 8 H s - 40 0.181782 3 H s 147 0.181663 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.871589D-01 - MO Center= 8.1D-02, -1.3D+00, 6.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.292933 2 H s 52 0.292553 4 H s - 94 0.189165 6 Li s 6 0.180250 1 Li s - 31 0.168233 2 H s 51 0.168179 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.592003D-01 - MO Center= 8.0D-02, -1.3D+00, 6.6D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.324307 2 H s 52 -0.324008 4 H s - 31 0.188656 2 H s 51 -0.188745 4 H s - 65 -0.158542 5 Li s 123 0.158026 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.593429D-01 - MO Center= -1.1D+00, -1.0D-01, -1.0D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.425332 7 Li s 65 0.423036 5 Li s - 69 0.412529 5 Li s 127 0.412768 7 Li s - 102 -0.270883 6 Li s 14 0.252980 1 Li s - 98 -0.194811 6 Li s 68 -0.175029 5 Li pz - 124 -0.175806 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.554938D-01 - MO Center= -9.5D-01, -2.0D-02, -9.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.525054 5 Li s 131 -0.525165 7 Li s - 65 0.425533 5 Li s 123 -0.424324 7 Li s - 69 0.397280 5 Li s 127 -0.394369 7 Li s - 53 -0.206077 4 H s 33 0.204940 2 H s - 68 -0.200236 5 Li pz 124 0.199092 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.455557D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.698175 6 Li s 102 0.368297 6 Li s - 94 0.306496 6 Li s 6 -0.165108 1 Li s - 33 -0.161919 2 H s 53 -0.162329 4 H s - 95 0.155204 6 Li px 97 0.152367 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.284949D-01 - MO Center= -7.5D-01, -2.3D+00, -7.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.226410 1 Li s 10 0.674677 1 Li s - 102 -0.422166 6 Li s 73 -0.361012 5 Li s - 131 -0.357779 7 Li s 33 -0.307974 2 H s - 53 -0.309204 4 H s 98 0.217216 6 Li s - 6 0.205328 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.161044D-01 - MO Center= -5.2D-01, -7.2D-01, -5.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.291442 1 Li s 70 0.246523 5 Li px - 130 0.245108 7 Li pz 100 -0.208985 6 Li py - 71 -0.171015 5 Li py 129 -0.170913 7 Li py - 6 -0.161865 1 Li s 99 -0.158840 6 Li px - 101 -0.156844 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.073042D-01 - MO Center= -1.1D-01, -5.2D-01, -1.1D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.614930 5 Li s 131 -1.617669 7 Li s - 17 0.596301 1 Li pz 33 0.597148 2 H s - 53 -0.598571 4 H s 15 -0.585551 1 Li px - 101 -0.333983 6 Li pz 99 0.327573 6 Li px - 128 -0.280431 7 Li px 72 0.278877 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.001608D-01 - MO Center= -2.5D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.444241 5 Li py 129 -0.444903 7 Li py - 33 -0.337758 2 H s 53 0.338569 4 H s - 101 0.305333 6 Li pz 99 -0.303222 6 Li px - 70 -0.220539 5 Li px 130 0.219650 7 Li pz - 73 -0.184272 5 Li s 131 0.177350 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.626021D-02 - MO Center= 6.4D-01, -4.9D-01, 6.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.194654 6 Li s 14 -1.565751 1 Li s - 43 -0.820668 3 H s 100 0.758563 6 Li py - 150 0.724804 8 H s 103 -0.357921 6 Li px - 105 -0.349890 6 Li pz 104 0.329061 6 Li py - 15 -0.283346 1 Li px 17 -0.273342 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.776328D-02 - MO Center= -1.3D-01, -4.6D-01, -1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.657146 6 Li s 14 -1.374242 1 Li s - 33 -0.695048 2 H s 53 -0.694686 4 H s - 12 -0.542641 1 Li py 72 0.482647 5 Li pz - 128 0.480507 7 Li px 69 0.439365 5 Li s - 127 0.434020 7 Li s 103 -0.403922 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.478996D-02 - MO Center= 4.8D-01, -1.1D+00, 4.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.129912 2 H s 53 -1.131232 4 H s - 131 -1.067683 7 Li s 73 1.048976 5 Li s - 101 -0.860656 6 Li pz 99 0.841998 6 Li px - 70 -0.482676 5 Li px 130 0.482752 7 Li pz - 134 0.372654 7 Li pz 74 -0.369020 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.359373D-02 - MO Center= 3.4D-01, -7.2D-01, 3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.420550 6 Li s 73 -2.161774 5 Li s - 131 -2.125383 7 Li s 150 1.167447 8 H s - 43 -1.019373 3 H s 69 -0.859273 5 Li s - 127 -0.858197 7 Li s 10 0.849163 1 Li s - 104 0.703121 6 Li py 72 -0.602674 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.855421D-02 - MO Center= 1.2D+00, 1.1D+00, 1.2D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.972451 1 Li s 102 -5.787895 6 Li s - 73 -2.634638 5 Li s 131 -2.608759 7 Li s - 10 0.881614 1 Li s 103 0.847006 6 Li px - 150 -0.848099 8 H s 105 0.837035 6 Li pz - 15 0.748623 1 Li px 17 0.727112 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.567994D-02 - MO Center= -2.8D-01, 1.1D+00, -3.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.121763 6 Li s 73 -5.332033 5 Li s - 131 -5.283315 7 Li s 14 2.296119 1 Li s - 43 -1.657408 3 H s 98 1.478768 6 Li s - 150 1.260945 8 H s 105 -1.124031 6 Li pz - 103 -1.116231 6 Li px 76 -1.099944 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.334002D-02 - MO Center= -6.8D-01, -3.1D+00, -6.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.738411 1 Li s 102 -2.132724 6 Li s - 10 -1.237823 1 Li s 33 -1.179433 2 H s - 53 -1.177740 4 H s 15 1.151409 1 Li px - 17 1.125419 1 Li pz 98 0.733632 6 Li s - 11 0.534331 1 Li px 13 0.526585 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.056259D-02 - MO Center= 3.8D-01, 1.9D-01, 4.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.030944 7 Li s 73 2.862256 5 Li s - 103 -1.335371 6 Li px 105 1.328574 6 Li pz - 132 -1.267756 7 Li px 76 1.230915 5 Li pz - 101 0.985265 6 Li pz 99 -0.977551 6 Li px - 17 -0.889556 1 Li pz 15 0.858971 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.329243D-02 - MO Center= -1.2D+00, -2.6D-01, -1.3D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.327980 1 Li s 73 -2.855710 5 Li s - 131 -2.818638 7 Li s 102 2.056222 6 Li s - 98 1.210194 6 Li s 74 1.104029 5 Li px - 134 1.107957 7 Li pz 10 1.013630 1 Li s - 16 0.829497 1 Li py 76 -0.804445 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.232044D-02 - MO Center= 2.7D+00, -1.1D+00, 2.7D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.847697 1 Li s 102 -13.244516 6 Li s - 10 3.202114 1 Li s 103 2.981038 6 Li px - 105 2.929888 6 Li pz 98 -2.798300 6 Li s - 15 2.038313 1 Li px 17 2.007820 1 Li pz - 150 -1.448731 8 H s 43 1.385288 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.065962D-02 - MO Center= -1.8D+00, 6.1D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.094253 5 Li s 76 1.086202 5 Li pz - 131 -1.082002 7 Li s 132 -1.076974 7 Li px - 72 0.770820 5 Li pz 128 -0.767361 7 Li px - 69 0.710585 5 Li s 127 -0.702904 7 Li s - 53 -0.588888 4 H s 103 -0.577233 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.737614D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.133536 1 Li s 102 -8.026097 6 Li s - 10 2.950018 1 Li s 73 -2.555467 5 Li s - 131 -2.548499 7 Li s 15 2.000658 1 Li px - 17 1.983256 1 Li pz 16 1.505262 1 Li py - 74 0.999247 5 Li px 134 0.999426 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.586812D-02 - MO Center= -1.2D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.576593 5 Li s 131 -3.566808 7 Li s - 17 2.730065 1 Li pz 15 -2.715607 1 Li px - 105 -0.900613 6 Li pz 103 0.855023 6 Li px - 74 -0.440911 5 Li px 134 0.442131 7 Li pz - 76 0.329275 5 Li pz 132 -0.323714 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.275219D-02 - MO Center= 6.6D-01, -1.6D+00, 6.4D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.324508 1 Li pz 15 2.260867 1 Li px - 103 -1.490242 6 Li px 105 1.456281 6 Li pz - 133 -1.088620 7 Li py 75 1.069065 5 Li py - 132 -1.059801 7 Li px 76 1.032118 5 Li pz - 127 0.424329 7 Li s 69 -0.420326 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.961457D-02 - MO Center= 1.4D-01, -1.2D+00, 1.2D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.660624 1 Li s 131 -8.140932 7 Li s - 73 -8.038368 5 Li s 16 4.142355 1 Li py - 102 -2.988623 6 Li s 104 1.692012 6 Li py - 17 1.513621 1 Li pz 15 1.424880 1 Li px - 76 -1.380026 5 Li pz 132 -1.344105 7 Li px - - Vector 30 Occ=0.000000D+00 E=-3.871545D-02 - MO Center= -1.6D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.708956 1 Li s 73 -10.067445 5 Li s - 131 -10.047269 7 Li s 102 7.823253 6 Li s - 16 3.889770 1 Li py 76 -2.435157 5 Li pz - 132 -2.417197 7 Li px 103 -1.310876 6 Li px - 105 -1.304248 6 Li pz 98 1.080772 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.180659D-02 - MO Center= 1.2D-01, -1.3D+00, 1.6D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.626649 1 Li s 73 -17.611523 5 Li s - 131 -16.573884 7 Li s 76 -4.799687 5 Li pz - 132 -4.674326 7 Li px 15 4.162683 1 Li px - 17 3.692545 1 Li pz 104 2.865069 6 Li py - 10 2.158606 1 Li s 74 1.722520 5 Li px - - Vector 32 Occ=0.000000D+00 E=-3.093871D-02 - MO Center= -2.1D-01, -2.4D+00, -2.3D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -45.270939 7 Li s 73 45.015798 5 Li s - 17 17.879341 1 Li pz 15 -17.565377 1 Li px - 134 6.220753 7 Li pz 74 -6.124539 5 Li px - 75 -5.589224 5 Li py 133 5.575245 7 Li py - 132 -5.103226 7 Li px 76 5.062052 5 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.763066D-02 - MO Center= -9.3D-01, -9.7D-01, -9.7D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.016382 1 Li s 73 -23.818137 5 Li s - 131 -23.926814 7 Li s 74 5.466423 5 Li px - 134 5.459379 7 Li pz 16 5.247844 1 Li py - 76 -3.000905 5 Li pz 132 -2.977147 7 Li px - 75 2.208071 5 Li py 133 2.204818 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.715156D-02 - MO Center= 5.1D-02, -5.4D-01, 1.6D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.368178 7 Li s 73 6.878368 5 Li s - 17 5.250479 1 Li pz 15 -5.198264 1 Li px - 134 4.013288 7 Li pz 105 -3.966748 6 Li pz - 74 -3.886475 5 Li px 103 3.856275 6 Li px - 69 1.144588 5 Li s 127 -1.140275 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.435934D-02 - MO Center= 1.3D+00, -1.2D+00, 1.3D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -47.056795 6 Li s 14 44.344190 1 Li s - 103 8.755989 6 Li px 105 8.581277 6 Li pz - 15 7.511719 1 Li px 17 7.532795 1 Li pz - 150 1.766965 8 H s 98 1.652847 6 Li s - 43 -1.462114 3 H s 73 1.461741 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.301497D-02 - MO Center= -1.6D+00, 2.1D-01, -1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.282074 5 Li s 131 -18.641491 7 Li s - 76 5.281376 5 Li pz 132 -5.142570 7 Li px - 17 3.285374 1 Li pz 15 -3.212084 1 Li px - 33 -2.658223 2 H s 53 2.634998 4 H s - 105 2.640717 6 Li pz 103 -2.445095 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.200344D-02 - MO Center= -1.0D-01, -6.5D-01, -1.9D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 8.667980 1 Li s 14 7.753507 1 Li s - 131 -7.372932 7 Li s 73 -7.040374 5 Li s - 102 6.821186 6 Li s 69 -4.333685 5 Li s - 127 -4.306708 7 Li s 12 2.512692 1 Li py - 98 -2.155307 6 Li s 130 1.998631 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-1.923105D-02 - MO Center= -7.6D-01, -9.0D-01, -7.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.088562 1 Li s 102 -17.756614 6 Li s - 131 -8.320024 7 Li s 73 -7.891210 5 Li s - 98 -6.987589 6 Li s 17 4.478561 1 Li pz - 15 4.413185 1 Li px 33 3.952559 2 H s - 53 3.946347 4 H s 16 3.744050 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.578933D-02 - MO Center= -4.7D-01, 7.0D-01, -3.5D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.862648 5 Li s 131 -20.868352 7 Li s - 17 10.155649 1 Li pz 15 -10.101317 1 Li px - 127 6.092991 7 Li s 69 -5.974580 5 Li s - 11 4.665829 1 Li px 134 4.045047 7 Li pz - 74 -4.015438 5 Li px 13 -3.901923 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.549450D-02 - MO Center= -1.2D+00, -1.0D-01, -1.3D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.457172 6 Li s 131 -9.799983 7 Li s - 10 -7.796298 1 Li s 14 -5.613724 1 Li s - 98 4.941516 6 Li s 73 -3.851870 5 Li s - 13 -3.476845 1 Li pz 105 -3.289272 6 Li pz - 103 -3.237580 6 Li px 132 -2.630475 7 Li px - - Vector 41 Occ=0.000000D+00 E=-1.268669D-02 - MO Center= 1.5D-01, 1.4D+00, 1.7D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.934015 1 Li s 73 -19.201837 5 Li s - 131 -19.050096 7 Li s 16 6.346310 1 Li py - 74 4.344814 5 Li px 134 4.364184 7 Li pz - 98 -3.342414 6 Li s 76 -3.076921 5 Li pz - 132 -3.008075 7 Li px 10 2.197913 1 Li s - - Vector 42 Occ=0.000000D+00 E= 3.372047D-04 - MO Center= 2.0D-01, -1.6D+00, 1.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.034922 6 Li s 73 -6.115604 5 Li s - 131 -6.039514 7 Li s 69 -5.097444 5 Li s - 127 -5.062218 7 Li s 98 -4.949816 6 Li s - 10 4.733056 1 Li s 33 2.955994 2 H s - 53 2.956386 4 H s 103 -2.597660 6 Li px - - Vector 43 Occ=0.000000D+00 E= 1.833974D-03 - MO Center= -2.3D-01, 3.7D-01, -2.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.954073 1 Li s 73 -7.193880 5 Li s - 131 -6.990671 7 Li s 102 -1.468355 6 Li s - 69 1.414444 5 Li s 127 1.386444 7 Li s - 74 1.304558 5 Li px 76 -1.310137 5 Li pz - 134 1.292143 7 Li pz 132 -1.271061 7 Li px - - Vector 44 Occ=0.000000D+00 E= 4.869833D-03 - MO Center= -3.9D-01, -2.5D+00, -4.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.502326 5 Li s 131 -23.600802 7 Li s - 17 11.332177 1 Li pz 15 -11.103214 1 Li px - 134 3.152348 7 Li pz 74 -3.092863 5 Li px - 53 3.050144 4 H s 33 -3.019545 2 H s - 75 -2.865031 5 Li py 133 2.867540 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.598172D-03 - MO Center= -6.1D-01, -4.5D-01, -7.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.172161 1 Li s 102 -9.482286 6 Li s - 131 -7.647058 7 Li s 73 -6.619118 5 Li s - 17 3.169044 1 Li pz 15 2.991216 1 Li px - 132 -2.100153 7 Li px 76 -1.969969 5 Li pz - 10 -1.886665 1 Li s 105 1.613151 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.783439D-03 - MO Center= -1.1D+00, -1.7D+00, -9.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.574517 5 Li s 131 -12.553751 7 Li s - 15 -4.135671 1 Li px 17 3.889316 1 Li pz - 33 -3.356713 2 H s 53 3.273131 4 H s - 75 -2.240470 5 Li py 133 2.083231 7 Li py - 76 1.660702 5 Li pz 74 -1.487503 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.599359D-02 - MO Center= -6.3D-01, -3.5D-01, -6.0D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.178046 5 Li s 131 -18.987475 7 Li s - 17 5.429638 1 Li pz 15 -5.325583 1 Li px - 33 -4.166198 2 H s 53 4.152080 4 H s - 76 3.130546 5 Li pz 132 -3.062613 7 Li px - 134 2.937051 7 Li pz 74 -2.909604 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.740443D-02 - MO Center= 5.5D-01, -1.7D+00, 5.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.779221 6 Li s 131 -16.644028 7 Li s - 73 -16.168507 5 Li s 14 10.674448 1 Li s - 98 -8.200102 6 Li s 132 -3.924339 7 Li px - 76 -3.869781 5 Li pz 103 -3.505613 6 Li px - 105 -3.412537 6 Li pz 16 3.106450 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.339737D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.540935 1 Li s 102 -22.078162 6 Li s - 15 4.809220 1 Li px 17 4.773829 1 Li pz - 103 3.912567 6 Li px 105 3.831877 6 Li pz - 10 -3.696761 1 Li s 98 3.400000 6 Li s - 16 2.413281 1 Li py 73 -1.755839 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.794351D-02 - MO Center= -6.4D-01, -5.8D-01, -5.8D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.978989 7 Li s 73 8.828053 5 Li s - 17 4.769381 1 Li pz 15 -4.691826 1 Li px - 33 2.976798 2 H s 53 -2.953887 4 H s - 134 2.657114 7 Li pz 74 -2.615254 5 Li px - 128 -1.664929 7 Li px 72 1.587081 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.956188D-02 - MO Center= -5.2D-02, -1.2D+00, -5.8D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.158113 7 Li s 73 32.917219 5 Li s - 17 11.041172 1 Li pz 15 -10.838973 1 Li px - 76 4.812313 5 Li pz 132 -4.775975 7 Li px - 69 -4.561023 5 Li s 127 4.382149 7 Li s - 53 -3.968758 4 H s 134 3.967444 7 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.091802D-02 - MO Center= 3.7D-01, -7.4D-01, 3.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.603038 6 Li s 14 5.872769 1 Li s - 73 -4.126391 5 Li s 127 -2.424323 7 Li s - 100 2.320109 6 Li py 69 -2.178519 5 Li s - 99 -2.070742 6 Li px 101 -1.988104 6 Li pz - 33 -1.786017 2 H s 131 -1.740850 7 Li s - - Vector 53 Occ=0.000000D+00 E= 3.276003D-02 - MO Center= -6.6D-01, -1.6D+00, -6.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.138354 1 Li s 73 -15.954695 5 Li s - 102 -15.908062 6 Li s 131 -15.581203 7 Li s - 53 4.895679 4 H s 33 4.827238 2 H s - 16 3.792749 1 Li py 15 3.574066 1 Li px - 17 3.408563 1 Li pz 74 3.040666 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.773360D-02 - MO Center= -6.4D-01, -1.8D+00, -6.4D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.948675 1 Li s 73 -14.216940 5 Li s - 131 -14.228892 7 Li s 10 -12.230887 1 Li s - 102 -7.497493 6 Li s 69 4.737773 5 Li s - 127 4.725519 7 Li s 33 -4.557368 2 H s - 53 -4.556391 4 H s 98 4.358646 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.881552D-02 - MO Center= -9.5D-01, -1.0D+00, -9.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.563490 1 Li s 131 -7.795089 7 Li s - 73 -7.574148 5 Li s 98 -5.591347 6 Li s - 10 -3.606786 1 Li s 102 3.403623 6 Li s - 16 3.051589 1 Li py 53 2.523652 4 H s - 12 -2.434546 1 Li py 33 2.421041 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.568453D-02 - MO Center= 9.2D-02, -6.1D-01, 6.2D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.827588 5 Li s 131 -8.565737 7 Li s - 33 -4.845637 2 H s 53 4.789579 4 H s - 69 -4.492642 5 Li s 127 4.389127 7 Li s - 17 2.326837 1 Li pz 15 -2.303320 1 Li px - 76 1.906680 5 Li pz 132 -1.844977 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.509233D-02 - MO Center= -6.1D-01, -1.2D+00, -6.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.574341 2 H s 53 7.572258 4 H s - 10 -6.768142 1 Li s 102 2.495674 6 Li s - 11 -2.216593 1 Li px 13 -2.113954 1 Li pz - 12 -1.300923 1 Li py 94 -1.284621 6 Li s - 127 -1.240153 7 Li s 14 -1.172767 1 Li s - - Vector 58 Occ=0.000000D+00 E= 7.928726D-02 - MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.949032 6 Li s 14 -12.587703 1 Li s - 150 -5.272283 8 H s 43 5.181441 3 H s - 73 -3.227817 5 Li s 103 -3.059857 6 Li px - 105 -3.024746 6 Li pz 131 -2.983326 7 Li s - 149 2.689601 8 H s 42 -2.675832 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.245167D-02 - MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.793671 5 Li s 131 5.752760 7 Li s - 127 -5.630978 7 Li s 69 5.593799 5 Li s - 13 4.106866 1 Li pz 11 -3.975348 1 Li px - 15 2.992187 1 Li px 17 -2.998453 1 Li pz - 130 2.006098 7 Li pz 70 -1.952596 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.890908D-02 - MO Center= 3.7D-02, -8.6D-01, -9.7D-03, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.691822 1 Li s 98 -6.138546 6 Li s - 131 -4.797449 7 Li s 73 -4.668014 5 Li s - 10 4.430947 1 Li s 53 3.815738 4 H s - 33 3.761350 2 H s 69 -3.288765 5 Li s - 127 -3.130027 7 Li s 99 1.752259 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.143075D-01 - MO Center= -6.3D-01, -6.4D-01, -6.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.353518 2 H s 53 -2.335888 4 H s - 13 -0.964472 1 Li pz 11 0.931399 1 Li px - 52 0.931752 4 H s 32 -0.926099 2 H s - 83 0.581785 5 Li dxx 146 -0.577614 7 Li dzz - 142 0.433039 7 Li dxy 87 -0.423780 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.212631D-01 - MO Center= -1.3D-01, -1.1D+00, -1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.758599 1 Li s 33 -2.182619 2 H s - 53 -2.192315 4 H s 14 1.555111 1 Li s - 98 -1.543338 6 Li s 94 1.108266 6 Li s - 131 -1.003941 7 Li s 73 -0.981078 5 Li s - 11 0.926160 1 Li px 13 0.900265 1 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.235618D-01 - MO Center= -2.4D-01, -9.0D-01, -2.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.711381 2 H s 53 -3.681697 4 H s - 13 -1.883391 1 Li pz 11 1.855526 1 Li px - 131 -1.414531 7 Li s 73 1.389499 5 Li s - 69 -1.094390 5 Li s 127 1.086527 7 Li s - 17 1.069968 1 Li pz 15 -1.047079 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.375665D-01 - MO Center= -5.4D-01, -9.1D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.325139 1 Li s 98 -2.475588 6 Li s - 33 2.207839 2 H s 53 2.196722 4 H s - 69 -2.169912 5 Li s 127 -2.160082 7 Li s - 14 1.220369 1 Li s 6 -0.851374 1 Li s - 99 0.833999 6 Li px 101 0.820046 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.467286D-01 - MO Center= -6.6D-01, -7.2D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.679218 5 Li s 131 -3.642212 7 Li s - 33 -3.065054 2 H s 53 3.060698 4 H s - 17 1.620843 1 Li pz 15 -1.596618 1 Li px - 69 -1.376252 5 Li s 127 1.355254 7 Li s - 85 -0.887759 5 Li dxz 143 0.875578 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.576471D-01 - MO Center= -5.5D-01, -7.3D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.789579 1 Li s 98 -3.836452 6 Li s - 33 3.057619 2 H s 53 3.060229 4 H s - 69 -1.949234 5 Li s 127 -1.935024 7 Li s - 12 1.271784 1 Li py 84 1.144304 5 Li dxy - 6 -1.136086 1 Li s 145 1.140687 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.701712D-01 - MO Center= 1.2D-01, -1.0D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.982560 2 H s 53 -0.973671 4 H s - 142 0.971679 7 Li dxy 87 -0.961287 5 Li dyz - 116 -0.922293 6 Li dyz 113 0.910166 6 Li dxy - 32 0.886273 2 H s 52 -0.889602 4 H s - 73 -0.668184 5 Li s 131 0.648716 7 Li s - - Vector 68 Occ=0.000000D+00 E= 1.879944D-01 - MO Center= -1.9D-01, -7.0D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.530105 6 Li s 14 -2.506386 1 Li s - 10 2.393407 1 Li s 98 -1.804214 6 Li s - 73 -1.033641 5 Li s 87 -1.028404 5 Li dyz - 142 -1.020742 7 Li dxy 131 -1.002196 7 Li s - 103 -0.788398 6 Li px 105 -0.780249 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.058362D-01 - MO Center= 7.4D-02, -1.3D+00, 6.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.731560 1 Li s 33 3.428346 2 H s - 53 3.382543 4 H s 10 3.064189 1 Li s - 69 -3.017481 5 Li s 127 -3.011337 7 Li s - 73 -1.960486 5 Li s 131 -1.909023 7 Li s - 98 -1.790446 6 Li s 114 1.567268 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.197353D-01 - MO Center= -4.5D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.378082 7 Li s 53 3.212825 4 H s - 73 3.100785 5 Li s 33 -2.913450 2 H s - 17 1.931479 1 Li pz 15 -1.844965 1 Li px - 9 1.268847 1 Li pz 7 -1.260149 1 Li px - 145 -1.065449 7 Li dyz 84 1.056914 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.201979D-01 - MO Center= 1.9D-01, -1.1D+00, 2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.261038 6 Li s 14 -4.354057 1 Li s - 73 2.743308 5 Li s 131 2.468180 7 Li s - 33 -2.169364 2 H s 53 -1.917456 4 H s - 127 -1.906401 7 Li s 69 -1.815987 5 Li s - 10 1.800513 1 Li s 99 -1.466789 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.390866D-01 - MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.869917 6 Li s 33 -5.220850 2 H s - 53 -5.237403 4 H s 14 -4.097308 1 Li s - 6 1.666741 1 Li s 99 -1.439943 6 Li px - 101 -1.413535 6 Li pz 131 1.323952 7 Li s - 73 1.236489 5 Li s 102 1.103602 6 Li s - - Vector 73 Occ=0.000000D+00 E= 2.441774D-01 - MO Center= -8.1D-03, -1.1D+00, 1.1D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.205351 2 H s 53 -3.104021 4 H s - 73 -2.778996 5 Li s 131 2.706393 7 Li s - 69 2.622100 5 Li s 127 -2.623059 7 Li s - 32 1.945132 2 H s 52 -1.911294 4 H s - 123 -1.027206 7 Li s 65 1.018133 5 Li s - - Vector 74 Occ=0.000000D+00 E= 2.607826D-01 - MO Center= -9.5D-01, -1.3D+00, -9.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.385204 1 Li dzz 24 1.375526 1 Li dxx - 52 -1.330078 4 H s 32 1.233953 2 H s - 127 0.800362 7 Li s 69 -0.748185 5 Li s - 146 -0.597499 7 Li dzz 83 0.585976 5 Li dxx - 128 0.536597 7 Li px 72 -0.528882 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.740234D-01 - MO Center= 1.7D-01, -9.9D-01, 1.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.002973 1 Li s 53 4.882321 4 H s - 33 4.809132 2 H s 94 -4.231277 6 Li s - 52 4.207083 4 H s 32 4.184780 2 H s - 131 -3.871953 7 Li s 73 -3.693126 5 Li s - 65 -2.919295 5 Li s 123 -2.844729 7 Li s - - Vector 76 Occ=0.000000D+00 E= 2.771379D-01 - MO Center= -6.2D-01, -9.7D-01, -6.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.207247 1 Li s 102 -4.581090 6 Li s - 131 -2.784900 7 Li s 73 -2.769792 5 Li s - 33 -1.693564 2 H s 53 -1.678498 4 H s - 98 1.497597 6 Li s 27 1.129754 1 Li dyy - 25 1.085257 1 Li dxy 28 1.079166 1 Li dyz - - Vector 77 Occ=0.000000D+00 E= 2.978059D-01 - MO Center= -3.2D-01, -1.1D+00, -3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.011360 5 Li s 131 -9.923004 7 Li s - 33 -5.144636 2 H s 53 5.130055 4 H s - 32 -4.729681 2 H s 52 4.714925 4 H s - 65 -3.250151 5 Li s 123 3.218965 7 Li s - 68 -3.183922 5 Li pz 124 3.144554 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.038320D-01 - MO Center= -6.0D-02, -1.0D+00, -8.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.865041 1 Li s 102 -8.199178 6 Li s - 10 -6.885948 1 Li s 6 -3.645049 1 Li s - 94 3.288584 6 Li s 7 -3.210452 1 Li px - 9 -3.136389 1 Li pz 73 -2.885250 5 Li s - 98 2.866014 6 Li s 131 -2.703417 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.275773D-01 - MO Center= -2.1D-01, -5.6D-01, -1.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.972992 6 Li s 131 -3.281223 7 Li s - 94 -3.040173 6 Li s 73 -2.979085 5 Li s - 14 -2.890310 1 Li s 26 2.720475 1 Li dxz - 123 2.626835 7 Li s 65 2.549372 5 Li s - 98 -2.441158 6 Li s 95 2.264979 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.492685D-01 - MO Center= -4.3D-01, -5.7D-01, -4.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.657810 5 Li s 131 -10.307239 7 Li s - 17 3.520552 1 Li pz 15 -3.470508 1 Li px - 33 3.161191 2 H s 53 -3.111054 4 H s - 32 2.921214 2 H s 52 -2.821242 4 H s - 7 2.651493 1 Li px 9 -2.664659 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.509004D-01 - MO Center= 2.6D-02, 1.9D+00, 7.1D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.507852 1 Li s 131 -4.416917 7 Li s - 73 -3.615398 5 Li s 6 -2.495754 1 Li s - 102 -2.027619 6 Li s 10 -1.899264 1 Li s - 127 1.582679 7 Li s 69 1.447466 5 Li s - 98 1.400281 6 Li s 42 -1.391101 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.578666D-01 - MO Center= -1.8D-01, -3.4D-01, 5.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.139568 1 Li s 10 -3.459177 1 Li s - 73 -2.487452 5 Li s 6 -2.286373 1 Li s - 131 -2.145556 7 Li s 27 1.140012 1 Li dyy - 26 1.054728 1 Li dxz 127 1.039758 7 Li s - 33 -0.975883 2 H s 69 0.933983 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.604684D-01 - MO Center= -5.5D-01, -8.7D-01, -7.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.776467 7 Li s 73 -2.487895 5 Li s - 53 1.637805 4 H s 33 -1.568165 2 H s - 25 1.318993 1 Li dxy 28 -1.307529 1 Li dyz - 69 -1.279813 5 Li s 127 1.159063 7 Li s - 85 1.006161 5 Li dxz 143 -0.940850 7 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.625398D-01 - MO Center= -7.8D-01, -3.3D-01, -7.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.842991 5 Li px 126 -0.832569 7 Li pz - 125 0.819638 7 Li py 67 -0.793800 5 Li py - 9 -0.732087 1 Li pz 7 0.723644 1 Li px - 121 -0.703157 7 Li py 63 0.695955 5 Li py - 130 0.636828 7 Li pz 70 -0.631418 5 Li px - - Vector 85 Occ=0.000000D+00 E= 3.693764D-01 - MO Center= -5.0D-01, -3.8D-01, -4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.638639 1 Li s 102 -4.520210 6 Li s - 73 -3.989099 5 Li s 131 -3.964328 7 Li s - 33 -1.400349 2 H s 53 -1.390537 4 H s - 16 1.210777 1 Li py 15 1.066341 1 Li px - 17 1.045859 1 Li pz 6 -1.037634 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.761317D-01 - MO Center= -4.1D-01, -1.0D+00, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.909437 4 H s 33 2.887903 2 H s - 98 -2.516627 6 Li s 14 2.187063 1 Li s - 10 2.034624 1 Li s 6 1.551007 1 Li s - 32 1.266818 2 H s 52 1.253228 4 H s - 67 1.149567 5 Li py 125 1.134896 7 Li py - - Vector 87 Occ=0.000000D+00 E= 3.814052D-01 - MO Center= 3.1D-01, -1.0D+00, 2.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.524167 2 H s 53 -1.491448 4 H s - 99 0.607524 6 Li px 101 -0.602411 6 Li pz - 51 -0.567838 4 H s 31 0.562829 2 H s - 93 -0.543232 6 Li pz 91 0.536997 6 Li px - 87 -0.510742 5 Li dyz 142 0.508617 7 Li dxy - - Vector 88 Occ=0.000000D+00 E= 3.876529D-01 - MO Center= -4.0D-01, -1.1D+00, -4.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.876288 1 Li s 73 -3.970779 5 Li s - 131 -3.939951 7 Li s 94 -2.723412 6 Li s - 98 -1.867107 6 Li s 115 1.783907 6 Li dyy - 112 1.747636 6 Li dxx 117 1.738726 6 Li dzz - 102 1.532195 6 Li s 9 -1.275987 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.954912D-01 - MO Center= 6.1D-01, -9.5D-01, 5.9D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.693665 1 Li s 102 -2.932203 6 Li s - 96 1.500835 6 Li py 92 -1.070717 6 Li py - 100 -0.995575 6 Li py 53 0.936554 4 H s - 94 -0.936695 6 Li s 33 0.927278 2 H s - 65 -0.911718 5 Li s 123 -0.914829 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.017205D-01 - MO Center= -6.3D-01, -9.6D-01, -6.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.835399 1 Li px 9 -2.849546 1 Li pz - 131 2.142005 7 Li s 73 -2.087410 5 Li s - 126 -2.087067 7 Li pz 66 2.071257 5 Li px - 146 2.017086 7 Li dzz 83 -2.000878 5 Li dxx - 53 1.964378 4 H s 33 -1.948527 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.176640D-01 - MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.233196 1 Li s 73 -3.287090 5 Li s - 131 -3.268901 7 Li s 26 -2.949434 1 Li dxz - 6 -1.734567 1 Li s 95 -1.452484 6 Li px - 102 -1.407451 6 Li s 97 -1.393919 6 Li pz - 114 1.385258 6 Li dxz 7 -1.322342 1 Li px - - Vector 92 Occ=0.000000D+00 E= 4.224311D-01 - MO Center= -4.4D-01, -1.6D+00, -4.4D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.414128 1 Li dxz 7 2.912070 1 Li px - 9 2.863553 1 Li pz 95 2.628150 6 Li px - 97 2.582058 6 Li pz 114 -2.411097 6 Li dxz - 14 2.059554 1 Li s 112 -2.000864 6 Li dxx - 117 -1.960867 6 Li dzz 8 -1.340656 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.472914D-01 - MO Center= -2.4D-01, -1.2D+00, -4.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.752092 2 H s 52 3.813531 4 H s - 14 -3.330218 1 Li s 68 -2.893056 5 Li pz - 33 2.542697 2 H s 95 2.507886 6 Li px - 53 2.429742 4 H s 88 -2.383922 5 Li dzz - 124 -2.349528 7 Li px 112 -2.313726 6 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.487013D-01 - MO Center= -1.3D-01, -1.1D+00, -2.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.410391 4 H s 7 -3.966560 1 Li px - 9 3.914507 1 Li pz 32 -3.147773 2 H s - 97 2.834012 6 Li pz 69 -2.086054 5 Li s - 127 1.983716 7 Li s 146 -1.988846 7 Li dzz - 11 1.920346 1 Li px 95 -1.886970 6 Li px - - Vector 95 Occ=0.000000D+00 E= 4.673437D-01 - MO Center= -3.7D-01, -2.8D-01, -3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.833699 1 Li dxx 29 3.852025 1 Li dzz - 6 -2.622514 1 Li s 9 2.323596 1 Li pz - 7 2.309508 1 Li px 10 -2.172912 1 Li s - 27 2.161648 1 Li dyy 32 -2.076540 2 H s - 52 -2.029488 4 H s 114 -1.712731 6 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.682014D-01 - MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 1.170725 7 Li s 69 -1.138492 5 Li s - 73 1.107553 5 Li s 131 -1.106785 7 Li s - 7 1.066159 1 Li px 9 -1.023810 1 Li pz - 52 -0.970876 4 H s 32 0.878297 2 H s - 95 0.564284 6 Li px 97 -0.549606 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.880502D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.331266 2 H s 52 -4.269546 4 H s - 124 -1.947741 7 Li px 68 1.928626 5 Li pz - 141 -1.751882 7 Li dxx 88 1.732687 5 Li dzz - 131 1.573897 7 Li s 73 -1.533850 5 Li s - 53 1.398691 4 H s 33 -1.391041 2 H s - - Vector 98 Occ=0.000000D+00 E= 5.076327D-01 - MO Center= 3.2D-01, 1.9D+00, 3.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.460037 6 Li s 102 -2.773520 6 Li s - 33 -2.732211 2 H s 53 -2.722712 4 H s - 32 1.929527 2 H s 52 1.936246 4 H s - 29 -1.894480 1 Li dzz 24 -1.879851 1 Li dxx - 73 1.606350 5 Li s 131 1.559153 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.751 0.902 0.783 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.893 0.775 0.854 0.934 0.975 0.957 0.703 0.853 0.574 0.552 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.625 0.737 0.850 0.736 0.590 0.801 0.828 0.936 0.844 0.815 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.877 0.879 0.873 0.900 0.873 0.913 0.907 0.812 0.853 0.965 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.950 0.876 0.798 0.690 0.830 0.868 0.875 0.725 0.759 0.848 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 58 59 60 - overlap 0.824 0.838 0.884 0.674 0.688 0.961 0.906 0.961 0.972 0.951 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.962 0.945 0.963 0.971 0.980 0.987 0.989 0.971 0.974 0.990 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 76 75 78 77 79 81 - overlap 0.975 0.985 0.964 0.979 0.984 0.980 0.986 0.977 0.920 0.972 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 84 88 86 89 90 - overlap 0.842 0.891 0.733 0.796 0.796 0.694 0.931 0.636 0.812 0.920 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 94 93 96 95 97 98 99 100 - overlap 0.700 0.685 0.958 0.850 0.996 0.938 0.996 0.989 0.973 0.972 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.997 0.994 0.999 0.999 0.998 0.974 0.986 0.979 1.000 0.992 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.995 0.949 0.810 0.921 0.649 0.564 0.571 0.674 0.919 0.736 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 123 121 122 126 126 127 128 129 130 - overlap 0.504 0.529 0.881 0.627 0.761 0.631 0.989 0.992 0.989 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.987 0.959 0.986 0.941 0.978 1.000 0.993 0.993 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 149 148 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.991 0.987 0.991 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.975 0.974 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7551 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47436894 y = -1.38131525 z = -0.47411837 - - moments of inertia (a.u.) - ------------------ - 499.939424307274 -10.058539763663 152.827498586897 - -10.058539763663 627.287370939369 -9.474856903381 - 152.827498586897 -9.474856903381 494.784219469138 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.335341 4.197429 1.174936 -5.037024 - 1 0 1 0 -1.542621 6.740673 5.582682 -13.865976 - 1 0 0 1 0.314677 4.149878 1.193856 -5.029056 - - 2 2 0 0 2.472663 -80.781079 -59.558973 142.812715 - 2 1 1 0 -0.748402 -12.714284 -9.211651 21.177534 - 2 1 0 1 -14.024176 24.317991 27.274731 -65.616897 - 2 0 2 0 -11.237703 -93.941122 -86.464244 169.167663 - 2 0 1 1 -0.826099 -12.712837 -9.314920 21.201659 - 2 0 0 2 3.016048 -81.641540 -60.603368 145.260956 - - Line search: - step= 1.00 grad=-1.9D-04 hess= 1.2D-04 energy= -29.707333 mode=downhill - new step= 0.76 predicted energy= -29.707340 - - -------- - Step 34 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.03173061 -1.61736860 -1.02475074 - 2 h 1.0000 -0.98695006 -1.36984986 1.22857054 - 3 h 1.0000 0.26666270 3.76452256 0.28306037 - 4 h 1.0000 1.22343769 -1.35860993 -1.01987895 - 5 li 3.0000 1.37397837 -0.46316463 -2.84595626 - 6 li 3.0000 1.13874662 -1.48227103 1.11462382 - 7 li 3.0000 -2.82009620 -0.47740447 1.41619950 - 8 h 1.0000 0.86069799 3.71433806 0.87709119 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.2222963367 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.0143069057 -13.9277063957 -5.0093005268 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2300.8 - Time prior to 1st pass: 2300.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7073366309 -4.59D+01 8.23D-05 2.93D-06 2304.3 - 6.14D-05 2.73D-06 - d= 0,ls=0.0,diis 2 -29.7073395819 -2.95D-06 3.03D-05 8.51D-07 2307.8 - 1.18D-05 8.50D-07 - d= 0,ls=0.0,diis 3 -29.7073403862 -8.04D-07 1.79D-05 1.44D-07 2311.6 - 3.67D-06 1.27D-07 - d= 0,ls=0.0,diis 4 -29.7073404424 -5.62D-08 1.59D-05 6.67D-08 2315.3 - 1.94D-06 3.03D-08 - d= 0,ls=0.0,diis 5 -29.7073405610 -1.19D-07 6.96D-06 2.22D-08 2319.2 - 1.16D-06 9.19D-09 - - - Total DFT energy = -29.707340560971 - One electron energy = -71.236251099241 - Coulomb energy = 31.139559046563 - Exchange-Corr. energy = -5.832944844951 - Nuclear repulsion energy = 16.222296336658 - - Numeric. integr. density = 15.000000135627 - - Total iterative time = 18.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781598D+00 - MO Center= -2.8D+00, -4.8D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587327 7 Li s 119 0.435978 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781335D+00 - MO Center= 1.4D+00, -4.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587315 5 Li s 61 0.435991 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773472D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587372 6 Li s 90 0.435375 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750040D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588105 1 Li s 2 0.431290 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.506952D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246891 3 H s 148 0.246491 8 H s - 42 0.192570 3 H s 149 0.191434 8 H s - 40 0.181872 3 H s 147 0.182099 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.905077D-01 - MO Center= 3.5D-02, -1.3D+00, 2.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.264104 2 H s 52 0.263166 4 H s - 94 0.232863 6 Li s 6 0.198184 1 Li s - 31 0.167747 2 H s 51 0.167236 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.614089D-01 - MO Center= 4.1D-02, -1.3D+00, 2.3D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.314618 2 H s 52 -0.315199 4 H s - 31 0.187381 2 H s 51 -0.187777 4 H s - 65 -0.159316 5 Li s 123 0.158898 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.667000D-01 - MO Center= -1.5D+00, -6.5D-01, -1.5D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.315879 1 Li s 102 -0.298246 6 Li s - 14 0.253935 1 Li s 6 0.225666 1 Li s - 123 0.222303 7 Li s 65 0.220339 5 Li s - 98 -0.191985 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.446972D-01 - MO Center= -1.4D+00, -2.7D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.493646 5 Li s 131 -0.493895 7 Li s - 123 -0.315195 7 Li s 65 0.313181 5 Li s - 69 0.304354 5 Li s 127 -0.305541 7 Li s - 124 0.157363 7 Li px 68 -0.154440 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.303198D-01 - MO Center= 6.7D-01, -5.0D-01, 6.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.723461 6 Li s 69 0.330016 5 Li s - 127 0.326381 7 Li s 94 0.254298 6 Li s - 98 0.247844 6 Li s 14 -0.228584 1 Li s - 6 -0.227263 1 Li s 10 -0.207951 1 Li s - 70 0.153581 5 Li px 130 0.153464 7 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.213976D-01 - MO Center= -1.8D-01, -2.3D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.978254 1 Li s 73 -1.005236 5 Li s - 131 -0.995047 7 Li s 98 0.444551 6 Li s - 102 0.250036 6 Li s 16 0.213770 1 Li py - 10 0.202641 1 Li s 33 -0.189286 2 H s - 53 -0.186981 4 H s 76 -0.185441 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.150570D-01 - MO Center= 3.8D-01, -8.2D-01, 3.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.427075 6 Li s 73 -0.516806 5 Li s - 131 -0.514349 7 Li s 14 -0.397036 1 Li s - 99 0.269040 6 Li px 101 0.266634 6 Li pz - 94 0.236006 6 Li s 10 0.218206 1 Li s - 103 -0.191061 6 Li px 105 -0.187374 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.122688D-01 - MO Center= 2.4D-01, -3.9D-01, 2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.065989 5 Li s 131 -2.069298 7 Li s - 17 0.694919 1 Li pz 15 -0.684017 1 Li px - 53 -0.452749 4 H s 33 0.449035 2 H s - 70 0.343221 5 Li px 130 -0.342060 7 Li pz - 76 0.300074 5 Li pz 132 -0.297932 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.470240D-02 - MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.445109 5 Li py 129 -0.445505 7 Li py - 73 0.389587 5 Li s 131 -0.379751 7 Li s - 15 -0.244817 1 Li px 17 0.244629 1 Li pz - 133 -0.182393 7 Li py 75 0.180677 5 Li py - 99 -0.174602 6 Li px 101 0.175112 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.125870D-02 - MO Center= 6.3D-01, -6.5D-01, 6.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.403401 6 Li s 14 2.353729 1 Li s - 100 -0.611675 6 Li py 43 0.592902 3 H s - 150 -0.591066 8 H s 104 -0.537733 6 Li py - 15 0.426308 1 Li px 17 0.420837 1 Li pz - 103 0.382060 6 Li px 105 0.373746 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.195308D-02 - MO Center= -6.2D-02, -4.5D-01, -6.1D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.907295 1 Li s 33 -0.522269 2 H s - 53 -0.524612 4 H s 102 -0.518463 6 Li s - 98 -0.405713 6 Li s 131 0.354420 7 Li s - 73 0.344865 5 Li s 72 0.332523 5 Li pz - 128 0.331605 7 Li px 99 -0.283800 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.851666D-02 - MO Center= -5.2D-01, -2.1D-01, -4.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.806320 7 Li s 69 -0.798338 5 Li s - 102 -0.764685 6 Li s 33 0.758715 2 H s - 53 0.726632 4 H s 12 -0.572304 1 Li py - 16 -0.560422 1 Li py 14 0.497213 1 Li s - 128 -0.498253 7 Li px 104 0.490578 6 Li py - - Vector 18 Occ=0.000000D+00 E=-7.573948D-02 - MO Center= 8.0D-01, -1.0D+00, 7.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.480838 4 H s 33 1.462017 2 H s - 101 -0.765967 6 Li pz 99 0.752945 6 Li px - 105 -0.625306 6 Li pz 103 0.604510 6 Li px - 73 -0.596667 5 Li s 131 0.583714 7 Li s - 72 0.534373 5 Li pz 128 -0.513749 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.136974D-02 - MO Center= -9.8D-01, -1.4D+00, -9.7D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.163558 1 Li s 102 -6.549003 6 Li s - 73 -1.061865 5 Li s 131 -1.045751 7 Li s - 103 0.968106 6 Li px 105 0.953460 6 Li pz - 98 0.758786 6 Li s 150 -0.716466 8 H s - 15 0.699928 1 Li px 17 0.677045 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.036604D-02 - MO Center= -1.1D+00, -5.2D-02, -1.0D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.468180 1 Li s 131 -4.865466 7 Li s - 73 -4.834393 5 Li s 102 2.568417 6 Li s - 98 0.979520 6 Li s 33 -0.967521 2 H s - 53 -0.960758 4 H s 76 -0.936304 5 Li pz - 132 -0.930415 7 Li px 104 0.858280 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.684258D-02 - MO Center= 5.9D-01, -1.8D+00, 6.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.561425 6 Li s 14 -1.116950 1 Li s - 98 -0.999630 6 Li s 150 0.656937 8 H s - 13 0.586620 1 Li pz 11 0.580388 1 Li px - 127 -0.557170 7 Li s 43 -0.534793 3 H s - 69 -0.531434 5 Li s 104 0.520222 6 Li py - - Vector 22 Occ=0.000000D+00 E=-6.562806D-02 - MO Center= -2.3D+00, 1.1D+00, -2.3D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.651624 5 Li s 131 -2.601277 7 Li s - 69 -1.367423 5 Li s 127 1.358578 7 Li s - 74 -0.702615 5 Li px 134 0.685956 7 Li pz - 53 0.318883 4 H s 33 -0.312918 2 H s - 133 -0.248437 7 Li py 11 0.245463 1 Li px - - Vector 23 Occ=0.000000D+00 E=-6.307613D-02 - MO Center= 7.0D-02, 3.4D-01, 1.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.377807 6 Li pz 103 1.344491 6 Li px - 17 1.160347 1 Li pz 15 -1.153263 1 Li px - 76 -1.027629 5 Li pz 132 1.027126 7 Li px - 134 0.951115 7 Li pz 74 -0.935500 5 Li px - 73 -0.812957 5 Li s 13 0.807579 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.015995D-02 - MO Center= -9.6D-01, 5.8D-01, -1.0D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.009009 1 Li s 73 -5.916192 5 Li s - 131 -5.904403 7 Li s 10 3.512761 1 Li s - 102 1.727709 6 Li s 76 -1.716068 5 Li pz - 132 -1.701027 7 Li px 134 1.453903 7 Li pz - 74 1.441289 5 Li px 69 -1.271752 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.768363D-02 - MO Center= -2.1D-02, -1.5D+00, -3.5D-02, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.186994 1 Li s 73 -8.085685 5 Li s - 131 -8.090030 7 Li s 102 4.791895 6 Li s - 134 1.723553 7 Li pz 74 1.699753 5 Li px - 16 1.548984 1 Li py 15 -1.399795 1 Li px - 17 -1.352178 1 Li pz 76 -1.133268 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.539563D-02 - MO Center= -1.6D-01, -4.1D-01, -1.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.275090 6 Li s 14 -12.263921 1 Li s - 131 -4.951614 7 Li s 73 -4.869734 5 Li s - 103 -4.020753 6 Li px 105 -3.976158 6 Li pz - 15 -3.440261 1 Li px 17 -3.316135 1 Li pz - 10 -2.945913 1 Li s 98 2.514965 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.342005D-02 - MO Center= -1.2D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.187611 5 Li s 17 -5.067547 1 Li pz - 131 4.999807 7 Li s 15 4.937517 1 Li px - 103 -1.745172 6 Li px 105 1.714046 6 Li pz - 74 1.063820 5 Li px 134 -1.021308 7 Li pz - 72 0.799371 5 Li pz 128 -0.800421 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.033831D-02 - MO Center= -7.6D-02, -1.4D+00, -6.4D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -3.923465 1 Li pz 15 3.826549 1 Li px - 73 -3.491742 5 Li s 131 3.381103 7 Li s - 133 -1.527963 7 Li py 75 1.505452 5 Li py - 132 -1.049751 7 Li px 76 1.043275 5 Li pz - 103 -1.005900 6 Li px 105 0.973459 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.707377D-02 - MO Center= -1.9D-01, -1.4D+00, -1.8D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.801347 6 Li s 73 -5.776139 5 Li s - 131 -5.645030 7 Li s 14 2.671247 1 Li s - 132 -1.981827 7 Li px 76 -1.970608 5 Li pz - 98 1.346231 6 Li s 103 -1.349636 6 Li px - 16 1.325405 1 Li py 105 -1.323241 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.426113D-02 - MO Center= -6.5D-01, -2.1D+00, -6.6D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.472972 1 Li s 131 -10.594585 7 Li s - 73 -10.538603 5 Li s 102 -10.543775 6 Li s - 16 5.684812 1 Li py 15 3.700734 1 Li px - 17 3.718579 1 Li pz 76 -1.962394 5 Li pz - 132 -1.926985 7 Li px 10 1.804557 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.694706D-02 - MO Center= 2.1D-01, -1.7D+00, 3.4D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.007029 6 Li s 73 -6.072455 5 Li s - 131 -4.606159 7 Li s 76 -2.844856 5 Li pz - 132 -2.729585 7 Li px 104 2.691306 6 Li py - 10 1.795374 1 Li s 98 -1.638429 6 Li s - 16 -1.578236 1 Li py 15 1.408167 1 Li px - - Vector 32 Occ=0.000000D+00 E=-3.626064D-02 - MO Center= -4.5D-01, -1.4D+00, -5.8D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 43.578496 5 Li s 131 -43.583206 7 Li s - 17 18.058483 1 Li pz 15 -17.776358 1 Li px - 74 -7.071469 5 Li px 134 7.078429 7 Li pz - 75 -5.222970 5 Li py 133 5.185032 7 Li py - 76 4.182557 5 Li pz 132 -4.187244 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.325041D-02 - MO Center= -9.5D-01, -1.4D+00, -7.5D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.643542 1 Li s 131 -30.225417 7 Li s - 73 -29.782669 5 Li s 16 6.814911 1 Li py - 134 6.353327 7 Li pz 74 6.067947 5 Li px - 76 -4.446527 5 Li pz 102 -4.374878 6 Li s - 132 -4.374109 7 Li px 17 2.729694 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.274828D-02 - MO Center= 1.9D+00, -1.8D+00, 1.7D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 4.086473 6 Li px 105 -4.077755 6 Li pz - 131 3.221521 7 Li s 74 -2.379991 5 Li px - 134 2.051895 7 Li pz 73 -1.567888 5 Li s - 14 -1.506627 1 Li s 53 1.329375 4 H s - 33 -1.285612 2 H s 132 1.266784 7 Li px - - Vector 35 Occ=0.000000D+00 E=-2.877299D-02 - MO Center= -9.2D-01, -1.0D+00, -7.9D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 52.932961 1 Li s 102 -40.571705 6 Li s - 15 8.780247 1 Li px 73 -8.239865 5 Li s - 17 7.343216 1 Li pz 103 7.378953 6 Li px - 105 6.889745 6 Li pz 131 -3.750136 7 Li s - 69 -2.032070 5 Li s 127 -1.954652 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.834598D-02 - MO Center= -1.5D+00, 3.2D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -35.980358 7 Li s 73 35.540125 5 Li s - 17 10.930507 1 Li pz 15 -9.771525 1 Li px - 76 6.861275 5 Li pz 132 -6.844023 7 Li px - 134 4.361381 7 Li pz 74 -4.175940 5 Li px - 75 -3.968089 5 Li py 133 3.953774 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.493564D-02 - MO Center= 8.3D-01, -1.3D-01, 7.8D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.637313 6 Li s 10 9.427204 1 Li s - 14 -5.960060 1 Li s 98 -3.924713 6 Li s - 69 -3.871332 5 Li s 127 -3.856532 7 Li s - 131 -3.630522 7 Li s 73 -3.419181 5 Li s - 103 -2.942794 6 Li px 105 -2.897076 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.217200D-02 - MO Center= -2.0D-01, -7.5D-01, -2.3D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.242944 6 Li s 73 -17.570448 5 Li s - 131 -16.941093 7 Li s 14 10.139834 1 Li s - 10 -5.344774 1 Li s 103 -4.985181 6 Li px - 105 -4.914787 6 Li pz 76 -4.009670 5 Li pz - 132 -3.886431 7 Li px 16 3.086634 1 Li py - - Vector 39 Occ=0.000000D+00 E=-2.028835D-02 - MO Center= 6.5D-01, -1.9D-01, 6.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.217336 6 Li s 14 -15.493492 1 Li s - 98 7.228476 6 Li s 99 -3.034697 6 Li px - 101 -2.973867 6 Li pz 33 -2.844053 2 H s - 53 -2.828743 4 H s 43 2.599715 3 H s - 17 -2.577671 1 Li pz 15 -2.447069 1 Li px - - Vector 40 Occ=0.000000D+00 E=-1.742831D-02 - MO Center= -3.3D-01, 1.2D+00, -3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.302352 7 Li s 73 17.023708 5 Li s - 17 7.590937 1 Li pz 15 -7.473353 1 Li px - 69 -6.387946 5 Li s 127 6.360560 7 Li s - 13 -4.361041 1 Li pz 11 4.270664 1 Li px - 134 3.328275 7 Li pz 74 -3.239129 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.528232D-02 - MO Center= 7.5D-01, 1.5D+00, 7.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.554518 1 Li s 102 -12.972484 6 Li s - 73 -12.737925 5 Li s 131 -12.539959 7 Li s - 16 4.919076 1 Li py 74 3.337840 5 Li px - 134 3.322838 7 Li pz 98 -2.904389 6 Li s - 103 2.244810 6 Li px 105 2.228634 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 3.139095D-03 - MO Center= -4.1D-01, -2.0D+00, -4.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.125309 5 Li s 131 -21.194858 7 Li s - 17 10.747982 1 Li pz 15 -10.442735 1 Li px - 133 3.102993 7 Li py 75 -3.047592 5 Li py - 134 2.918811 7 Li pz 74 -2.870419 5 Li px - 33 -2.367251 2 H s 53 2.276033 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.070057D-03 - MO Center= -7.5D-02, -6.6D-01, -7.2D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.554981 1 Li s 102 -8.918542 6 Li s - 69 4.200273 5 Li s 127 4.133848 7 Li s - 10 -3.714812 1 Li s 15 2.062057 1 Li px - 53 -1.941377 4 H s 128 1.934564 7 Li px - 72 1.881516 5 Li pz 33 -1.835394 2 H s - - Vector 44 Occ=0.000000D+00 E= 7.129157D-03 - MO Center= 2.3D-01, -2.2D+00, 2.2D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.764038 1 Li s 73 -15.788505 5 Li s - 131 -15.533757 7 Li s 102 13.498951 6 Li s - 98 -7.539031 6 Li s 10 4.240631 1 Li s - 33 3.493518 2 H s 53 3.457588 4 H s - 76 -3.474056 5 Li pz 132 -3.420651 7 Li px - - Vector 45 Occ=0.000000D+00 E= 1.174622D-02 - MO Center= 1.4D-01, 8.9D-01, 9.5D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.992933 1 Li s 102 -11.588786 6 Li s - 73 -8.706209 5 Li s 131 -8.470811 7 Li s - 10 -5.056715 1 Li s 98 3.785136 6 Li s - 15 2.847942 1 Li px 17 2.686629 1 Li pz - 103 2.470859 6 Li px 105 2.462317 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.345509D-02 - MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.186444 5 Li s 131 -1.737992 7 Li s - 13 1.726484 1 Li pz 11 -1.674891 1 Li px - 105 1.510350 6 Li pz 103 -1.471750 6 Li px - 17 -0.971310 1 Li pz 15 0.918790 1 Li px - 72 0.915095 5 Li pz 128 -0.901693 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.867055D-02 - MO Center= -2.1D-01, -1.5D+00, -1.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.383210 5 Li s 131 -12.442464 7 Li s - 33 -6.865098 2 H s 53 6.851471 4 H s - 69 -3.295169 5 Li s 127 3.310630 7 Li s - 15 -3.011521 1 Li px 17 3.016485 1 Li pz - 76 2.271852 5 Li pz 132 -2.279431 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.015375D-02 - MO Center= -1.1D+00, -6.3D-01, -1.1D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.303698 1 Li s 131 -10.042271 7 Li s - 73 -9.891957 5 Li s 102 -4.902012 6 Li s - 10 -4.771790 1 Li s 15 3.692376 1 Li px - 17 3.702429 1 Li pz 16 3.606833 1 Li py - 76 -2.496210 5 Li pz 132 -2.503301 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.659355D-02 - MO Center= -5.5D-02, -1.1D+00, -2.3D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.450368 6 Li s 14 -16.610416 1 Li s - 98 -9.568638 6 Li s 131 -4.314689 7 Li s - 73 -4.220046 5 Li s 103 -3.937159 6 Li px - 105 -3.823383 6 Li pz 10 3.381525 1 Li s - 69 3.331738 5 Li s 127 3.321175 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.721901D-02 - MO Center= -1.9D-01, -8.6D-01, -1.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.131126 5 Li s 105 2.066258 6 Li pz - 131 -2.055397 7 Li s 101 -1.973855 6 Li pz - 103 -1.959910 6 Li px 99 1.881740 6 Li px - 69 -1.387618 5 Li s 127 1.331603 7 Li s - 128 1.262005 7 Li px 72 -1.254807 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.273666D-02 - MO Center= -3.2D-01, -8.3D-01, -3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.906432 6 Li s 131 -4.428168 7 Li s - 73 -3.995314 5 Li s 98 3.280504 6 Li s - 14 2.273661 1 Li s 10 -2.187319 1 Li s - 100 1.992497 6 Li py 43 1.723909 3 H s - 72 -1.593436 5 Li pz 128 -1.589161 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.951261D-02 - MO Center= -6.0D-01, -5.4D-01, -6.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.873093 5 Li s 131 -32.585309 7 Li s - 17 11.467488 1 Li pz 15 -11.307709 1 Li px - 69 -4.728456 5 Li s 127 4.718797 7 Li s - 134 4.543800 7 Li pz 74 -4.519893 5 Li px - 76 4.317553 5 Li pz 132 -4.229300 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.145354D-02 - MO Center= -6.5D-01, -2.2D+00, -6.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.281011 1 Li s 131 -14.873907 7 Li s - 73 -14.447411 5 Li s 102 -12.225450 6 Li s - 33 4.242432 2 H s 53 4.229665 4 H s - 10 -3.728710 1 Li s 98 -3.334022 6 Li s - 16 3.187535 1 Li py 17 2.964900 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.151462D-02 - MO Center= -4.7D-01, -1.2D+00, -4.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.946038 6 Li s 102 -5.738754 6 Li s - 14 5.479102 1 Li s 53 -5.349574 4 H s - 33 -5.254135 2 H s 12 2.613436 1 Li py - 10 1.878977 1 Li s 99 -1.815413 6 Li px - 101 -1.806919 6 Li pz 15 1.589328 1 Li px - - Vector 55 Occ=0.000000D+00 E= 5.192704D-02 - MO Center= -7.7D-01, -1.2D+00, -7.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.644682 1 Li s 131 -12.279108 7 Li s - 73 -12.070463 5 Li s 10 -11.582406 1 Li s - 127 5.776490 7 Li s 69 5.721891 5 Li s - 33 -3.947247 2 H s 53 -3.904969 4 H s - 16 3.065766 1 Li py 134 2.561477 7 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.729196D-02 - MO Center= 7.5D-02, -6.0D-01, 5.4D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.615608 5 Li s 131 -10.362412 7 Li s - 33 -4.645466 2 H s 53 4.537563 4 H s - 69 -4.188065 5 Li s 127 4.064893 7 Li s - 17 2.631685 1 Li pz 15 -2.602740 1 Li px - 76 2.361889 5 Li pz 132 -2.304053 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.480235D-02 - MO Center= -6.7D-01, -1.4D+00, -6.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.170441 2 H s 53 7.166433 4 H s - 14 -6.409509 1 Li s 102 6.383272 6 Li s - 10 -5.564792 1 Li s 11 -2.647657 1 Li px - 13 -2.553746 1 Li pz 127 -2.104755 7 Li s - 69 -2.055625 5 Li s 94 -1.339031 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.985544D-02 - MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.879459 6 Li s 14 -7.759752 1 Li s - 150 -5.116241 8 H s 43 4.977636 3 H s - 73 -4.653740 5 Li s 131 -4.287925 7 Li s - 103 -2.695051 6 Li px 42 -2.675343 3 H s - 105 -2.666175 6 Li pz 149 2.676834 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.087146D-02 - MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.657477 5 Li s 131 -6.662112 7 Li s - 69 -5.811927 5 Li s 127 5.807747 7 Li s - 13 -4.065036 1 Li pz 11 3.939315 1 Li px - 15 -3.286647 1 Li px 17 3.283993 1 Li pz - 130 -2.071275 7 Li pz 70 2.039140 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.267982D-02 - MO Center= 1.9D-01, -8.1D-01, 1.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.804649 1 Li s 98 -6.364579 6 Li s - 10 4.949435 1 Li s 131 -4.442272 7 Li s - 73 -4.326256 5 Li s 53 2.945827 4 H s - 33 2.886754 2 H s 69 -2.867808 5 Li s - 127 -2.744752 7 Li s 99 2.006869 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.104635D-01 - MO Center= -6.1D-01, -6.7D-01, -5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.853060 7 Li s 73 1.806983 5 Li s - 53 -1.331629 4 H s 33 1.324689 2 H s - 52 1.034389 4 H s 32 -1.025754 2 H s - 13 -0.819652 1 Li pz 11 0.798389 1 Li px - 15 -0.702142 1 Li px 17 0.703048 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.192516D-01 - MO Center= -2.0D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.209348 1 Li s 102 -2.799868 6 Li s - 53 2.776082 4 H s 33 2.738666 2 H s - 69 -1.212975 5 Li s 127 -1.215828 7 Li s - 94 -1.044918 6 Li s 15 0.825759 1 Li px - 17 0.798201 1 Li pz 68 -0.763778 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.270885D-01 - MO Center= -3.7D-02, -1.1D+00, -4.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.962332 2 H s 53 -4.920763 4 H s - 13 -1.468875 1 Li pz 11 1.438049 1 Li px - 65 0.647479 5 Li s 123 -0.643254 7 Li s - 97 -0.630411 6 Li pz 68 0.617820 5 Li pz - 95 0.618302 6 Li px 124 -0.617418 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.454101D-01 - MO Center= -5.4D-01, -9.4D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.814289 1 Li s 33 1.632099 2 H s - 53 1.630887 4 H s 98 -1.611776 6 Li s - 69 -1.312232 5 Li s 127 -1.295878 7 Li s - 6 -0.794213 1 Li s 99 0.654263 6 Li px - 101 0.646721 6 Li pz 86 0.604343 5 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.552231D-01 - MO Center= -6.8D-01, -7.0D-01, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.071078 5 Li s 131 -4.027205 7 Li s - 33 -3.165018 2 H s 53 3.135700 4 H s - 17 1.822305 1 Li pz 15 -1.795230 1 Li px - 69 -1.272624 5 Li s 127 1.261173 7 Li s - 85 -0.848397 5 Li dxz 143 0.844725 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.682249D-01 - MO Center= -5.1D-01, -7.6D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.657128 1 Li s 98 -3.662578 6 Li s - 33 2.850086 2 H s 53 2.843822 4 H s - 69 -1.870232 5 Li s 127 -1.868342 7 Li s - 102 1.193013 6 Li s 12 1.145298 1 Li py - 84 1.101630 5 Li dxy 145 1.091243 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.750240D-01 - MO Center= 1.6D-01, -1.0D+00, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 0.932081 6 Li dyz 113 -0.917308 6 Li dxy - 142 -0.877705 7 Li dxy 87 0.862917 5 Li dyz - 131 0.863580 7 Li s 73 -0.840822 5 Li s - 84 0.623043 5 Li dxy 145 -0.623628 7 Li dyz - 13 0.593220 1 Li pz 11 -0.589557 1 Li px - - Vector 68 Occ=0.000000D+00 E= 1.981112D-01 - MO Center= -9.8D-02, -8.4D-01, -9.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.868684 6 Li s 10 3.545361 1 Li s - 14 -2.924289 1 Li s 98 -2.672722 6 Li s - 33 1.789993 2 H s 53 1.778463 4 H s - 69 -1.114836 5 Li s 127 -1.093465 7 Li s - 73 -0.914410 5 Li s 6 -0.893367 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.100958D-01 - MO Center= 5.9D-02, -1.3D+00, 5.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.774802 1 Li s 33 4.351344 2 H s - 53 4.322099 4 H s 69 -3.027188 5 Li s - 127 -3.025849 7 Li s 73 -2.546288 5 Li s - 131 -2.525293 7 Li s 98 -2.187743 6 Li s - 10 1.968355 1 Li s 114 1.575974 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.207441D-01 - MO Center= 3.6D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.760443 6 Li s 14 5.432565 1 Li s - 131 -3.132323 7 Li s 73 -3.004156 5 Li s - 53 2.630554 4 H s 33 2.506569 2 H s - 69 1.579853 5 Li s 10 -1.565411 1 Li s - 127 1.569896 7 Li s 99 1.499428 6 Li px - - Vector 71 Occ=0.000000D+00 E= 2.242415D-01 - MO Center= -4.0D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.654159 5 Li s 131 -2.551126 7 Li s - 33 -2.343399 2 H s 53 2.318302 4 H s - 15 -1.714950 1 Li px 17 1.719361 1 Li pz - 127 -1.173408 7 Li s 69 1.110595 5 Li s - 84 0.983604 5 Li dxy 145 -0.985045 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.455163D-01 - MO Center= -3.0D-01, -1.3D+00, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.161434 6 Li s 33 5.036756 2 H s - 53 4.772958 4 H s 14 3.019585 1 Li s - 6 -1.891528 1 Li s 101 1.296989 6 Li pz - 99 1.279381 6 Li px 9 -1.006504 1 Li pz - 73 -0.959751 5 Li s 32 0.952890 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.462923D-01 - MO Center= -1.6D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.666165 4 H s 33 3.334457 2 H s - 131 2.308648 7 Li s 73 -2.295526 5 Li s - 52 -2.209188 4 H s 32 2.162850 2 H s - 69 1.991021 5 Li s 127 -1.965283 7 Li s - 97 -1.101610 6 Li pz 95 1.095038 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.610813D-01 - MO Center= -7.8D-01, -1.1D+00, -7.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.275400 4 H s 24 1.240703 1 Li dxx - 29 -1.242590 1 Li dzz 32 1.228211 2 H s - 127 0.943603 7 Li s 69 -0.915935 5 Li s - 128 0.647404 7 Li px 72 -0.637667 5 Li pz - 146 -0.630985 7 Li dzz 83 0.625310 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.730719D-01 - MO Center= -4.8D-01, -9.5D-01, -4.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.086258 1 Li s 102 -4.663893 6 Li s - 73 -2.184014 5 Li s 131 -2.194369 7 Li s - 33 -1.900231 2 H s 10 1.882474 1 Li s - 53 -1.876116 4 H s 25 1.206606 1 Li dxy - 28 1.198559 1 Li dyz 98 1.100124 6 Li s - - Vector 76 Occ=0.000000D+00 E= 2.858752D-01 - MO Center= 2.3D-01, -9.3D-01, 1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.668932 1 Li s 33 4.631017 2 H s - 53 4.649459 4 H s 94 -4.360958 6 Li s - 131 -4.325043 7 Li s 73 -4.265541 5 Li s - 32 4.220197 2 H s 52 4.200083 4 H s - 10 -2.865923 1 Li s 95 2.828977 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.104259D-01 - MO Center= 2.6D-02, -1.1D+00, 2.1D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.178530 1 Li s 102 -8.599925 6 Li s - 10 -6.624773 1 Li s 94 3.707140 6 Li s - 6 -3.646879 1 Li s 98 3.486918 6 Li s - 7 -3.128441 1 Li px 9 -3.098934 1 Li pz - 95 -2.886950 6 Li px 97 -2.756526 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.117922D-01 - MO Center= -1.4D-01, -1.1D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.523831 5 Li s 131 -7.399052 7 Li s - 33 -5.860565 2 H s 53 5.855238 4 H s - 32 -5.164977 2 H s 52 5.166931 4 H s - 65 -3.189692 5 Li s 68 -3.185149 5 Li pz - 124 3.117685 7 Li px 123 3.095709 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.433238D-01 - MO Center= 1.0D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.619535 6 Li s 131 -3.259683 7 Li s - 73 -3.202355 5 Li s 26 2.867834 1 Li dxz - 123 2.874470 7 Li s 65 2.850304 5 Li s - 94 -2.686788 6 Li s 10 -2.397749 1 Li s - 127 2.058662 7 Li s 69 2.026209 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.554917D-01 - MO Center= 1.3D-02, 1.8D+00, 3.6D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.688003 1 Li s 73 -4.228299 5 Li s - 131 -4.184905 7 Li s 6 -2.745257 1 Li s - 10 -2.059892 1 Li s 127 1.903912 7 Li s - 69 1.861764 5 Li s 102 -1.857927 6 Li s - 65 1.752670 5 Li s 123 1.748564 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.601045D-01 - MO Center= -6.8D-01, -7.8D-01, -7.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.595812 5 Li s 131 -7.514572 7 Li s - 17 2.670491 1 Li pz 15 -2.620083 1 Li px - 9 -2.569947 1 Li pz 7 2.503288 1 Li px - 65 -2.123420 5 Li s 123 2.053025 7 Li s - 28 -1.963328 1 Li dyz 25 1.935716 1 Li dxy - - Vector 82 Occ=0.000000D+00 E= 3.674372D-01 - MO Center= -2.8D-01, -1.7D-01, -2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.760429 1 Li s 6 2.260852 1 Li s - 14 -1.955426 1 Li s 98 -1.870242 6 Li s - 33 1.315182 2 H s 27 -1.278642 1 Li dyy - 53 1.262445 4 H s 102 1.219242 6 Li s - 123 1.196142 7 Li s 65 1.083348 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.691627D-01 - MO Center= -4.9D-01, -6.8D-01, -4.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.602557 7 Li s 73 7.529783 5 Li s - 17 2.120609 1 Li pz 15 -2.090054 1 Li px - 53 -1.887132 4 H s 33 1.856222 2 H s - 9 -1.560824 1 Li pz 123 1.546496 7 Li s - 7 1.510776 1 Li px 65 -1.476047 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.822176D-01 - MO Center= -3.2D-01, -9.4D-01, -2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.203193 1 Li s 102 -4.063177 6 Li s - 73 -3.967351 5 Li s 131 -3.898917 7 Li s - 32 1.628776 2 H s 52 1.580102 4 H s - 16 1.212169 1 Li py 94 -1.192278 6 Li s - 98 -1.159218 6 Li s 15 1.000524 1 Li px - - Vector 85 Occ=0.000000D+00 E= 3.858015D-01 - MO Center= 5.6D-02, -9.1D-01, -7.5D-03, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.694044 7 Li s 73 -1.491833 5 Li s - 53 1.078788 4 H s 33 -1.061475 2 H s - 7 0.659777 1 Li px 66 0.654744 5 Li px - 9 -0.633820 1 Li pz 126 -0.621854 7 Li pz - 141 0.577939 7 Li dxx 51 0.570507 4 H s - - Vector 86 Occ=0.000000D+00 E= 3.929423D-01 - MO Center= -1.9D-01, -3.1D-01, -2.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.344854 5 Li s 131 -2.176725 7 Li s - 9 1.349725 1 Li pz 7 -1.261393 1 Li px - 65 -1.162547 5 Li s 123 1.164393 7 Li s - 146 -1.154691 7 Li dzz 83 1.126952 5 Li dxx - 66 -1.097721 5 Li px 126 1.085162 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.945373D-01 - MO Center= -3.6D-01, -1.2D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.064485 1 Li s 131 -2.883048 7 Li s - 73 -2.769611 5 Li s 33 -2.419295 2 H s - 53 -2.404128 4 H s 94 -2.380925 6 Li s - 112 1.910186 6 Li dxx 117 1.908001 6 Li dzz - 115 1.759166 6 Li dyy 7 -1.381570 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.998022D-01 - MO Center= -5.3D-02, -4.3D-01, -5.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.641742 2 H s 53 2.628654 4 H s - 98 -1.842979 6 Li s 14 1.406519 1 Li s - 26 1.136369 1 Li dxz 94 -1.061852 6 Li s - 67 0.885528 5 Li py 125 0.883891 7 Li py - 69 -0.867983 5 Li s 127 -0.868766 7 Li s - - Vector 89 Occ=0.000000D+00 E= 4.062998D-01 - MO Center= 7.6D-02, -1.0D+00, 6.4D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.949692 1 Li s 102 -3.736530 6 Li s - 10 -1.196543 1 Li s 6 -1.184859 1 Li s - 96 1.165808 6 Li py 73 -1.030162 5 Li s - 131 -1.025630 7 Li s 65 -0.920519 5 Li s - 98 0.920750 6 Li s 123 -0.914376 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.211359D-01 - MO Center= -8.0D-01, -9.8D-01, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.873167 1 Li pz 7 2.827389 1 Li px - 33 -2.245223 2 H s 53 2.230341 4 H s - 146 1.990866 7 Li dzz 83 -1.974262 5 Li dxx - 126 -1.874513 7 Li pz 66 1.861642 5 Li px - 73 -1.861436 5 Li s 131 1.868972 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.268167D-01 - MO Center= -6.4D-02, -1.4D+00, -6.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.280019 1 Li s 26 -4.306444 1 Li dxz - 7 -3.205463 1 Li px 9 -3.132581 1 Li pz - 95 -3.107326 6 Li px 97 -3.041860 6 Li pz - 114 2.719717 6 Li dxz 112 2.593672 6 Li dxx - 117 2.542208 6 Li dzz 73 -2.317713 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.466315D-01 - MO Center= -8.0D-01, -1.7D+00, -7.9D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.762189 1 Li s 131 -2.854952 7 Li s - 73 -2.820721 5 Li s 32 -2.302131 2 H s - 52 -2.179128 4 H s 8 -1.954546 1 Li py - 102 -1.882055 6 Li s 6 -1.317975 1 Li s - 26 1.212712 1 Li dxz 68 1.152309 5 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.566291D-01 - MO Center= -6.4D-03, -9.3D-01, -2.8D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.421625 2 H s 52 -4.140685 4 H s - 9 -3.852628 1 Li pz 7 3.755533 1 Li px - 95 2.529444 6 Li px 97 -2.451577 6 Li pz - 127 -2.098341 7 Li s 69 2.062106 5 Li s - 13 1.750374 1 Li pz 65 1.747226 5 Li s - - Vector 94 Occ=0.000000D+00 E= 4.625690D-01 - MO Center= -4.2D-01, -1.2D+00, -4.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.180379 4 H s 32 4.833355 2 H s - 53 2.643595 4 H s 33 2.569961 2 H s - 98 -2.360743 6 Li s 124 -2.245563 7 Li px - 68 -2.228102 5 Li pz 102 1.971773 6 Li s - 141 -1.904174 7 Li dxx 88 -1.855595 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.700125D-01 - MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.519061 1 Li px 9 -1.524466 1 Li pz - 131 -1.477375 7 Li s 73 1.462682 5 Li s - 52 -1.406939 4 H s 32 1.295921 2 H s - 127 1.082361 7 Li s 69 -1.049642 5 Li s - 97 -0.779912 6 Li pz 95 0.741404 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.782019D-01 - MO Center= -4.2D-01, -2.2D-01, -4.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.779198 1 Li dzz 24 3.751723 1 Li dxx - 6 -2.621829 1 Li s 27 2.127315 1 Li dyy - 10 -2.009128 1 Li s 9 1.824580 1 Li pz - 7 1.813287 1 Li px 95 1.692214 6 Li px - 97 1.697001 6 Li pz 112 -1.546765 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 4.990545D-01 - MO Center= -1.3D-01, -1.4D+00, -1.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.836455 2 H s 52 -4.771470 4 H s - 68 2.097574 5 Li pz 124 -2.103286 7 Li px - 141 -1.834801 7 Li dxx 88 1.824735 5 Li dzz - 131 1.707859 7 Li s 73 -1.670364 5 Li s - 87 -1.262670 5 Li dyz 142 1.262683 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.114335D-01 - MO Center= 1.6D-01, 1.6D+00, 1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.398931 6 Li s 33 -2.843915 2 H s - 53 -2.844719 4 H s 29 -2.345194 1 Li dzz - 24 -2.326553 1 Li dxx 102 -2.255070 6 Li s - 52 1.745610 4 H s 32 1.728328 2 H s - 8 -1.504824 1 Li py 73 1.508438 5 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781336D+00 - MO Center= -2.8D+00, -4.8D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586863 7 Li s 119 0.437433 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781077D+00 - MO Center= 1.4D+00, -4.6D-01, -2.8D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586859 5 Li s 61 0.437435 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773216D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587263 6 Li s 90 0.435436 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749803D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587215 1 Li s 2 0.433636 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.507335D-01 - MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246828 3 H s 148 0.246359 8 H s - 42 0.191056 3 H s 149 0.188955 8 H s - 40 0.181787 3 H s 147 0.181673 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.876389D-01 - MO Center= 7.6D-02, -1.3D+00, 6.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.295171 2 H s 52 0.294104 4 H s - 94 0.187101 6 Li s 6 0.179827 1 Li s - 31 0.168501 2 H s 51 0.168062 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.593839D-01 - MO Center= 8.0D-02, -1.3D+00, 6.2D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.326403 2 H s 52 -0.326706 4 H s - 31 0.188540 2 H s 51 -0.188940 4 H s - 65 -0.157585 5 Li s 123 0.156902 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.592607D-01 - MO Center= -1.1D+00, -1.1D-01, -1.0D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.426408 7 Li s 65 0.421828 5 Li s - 127 0.417249 7 Li s 69 0.414436 5 Li s - 102 -0.272557 6 Li s 14 0.250219 1 Li s - 98 -0.194970 6 Li s 124 -0.176099 7 Li px - 68 -0.174319 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.554230D-01 - MO Center= -9.3D-01, -2.7D-02, -9.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.526652 5 Li s 131 -0.526653 7 Li s - 65 0.426655 5 Li s 123 -0.423155 7 Li s - 69 0.401464 5 Li s 127 -0.396809 7 Li s - 53 -0.209928 4 H s 33 0.208137 2 H s - 68 -0.200342 5 Li pz 124 0.198230 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.458228D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.702920 6 Li s 102 0.363188 6 Li s - 94 0.306387 6 Li s 6 -0.163717 1 Li s - 33 -0.163391 2 H s 53 -0.163430 4 H s - 95 0.156749 6 Li px 97 0.154193 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.286911D-01 - MO Center= -7.5D-01, -2.3D+00, -7.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.230760 1 Li s 10 0.679443 1 Li s - 102 -0.422360 6 Li s 73 -0.363602 5 Li s - 131 -0.360179 7 Li s 33 -0.302844 2 H s - 53 -0.304079 4 H s 98 0.209627 6 Li s - 6 0.205770 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.160846D-01 - MO Center= -5.2D-01, -7.3D-01, -5.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.279685 1 Li s 70 0.246533 5 Li px - 130 0.245579 7 Li pz 100 -0.209600 6 Li py - 71 -0.169351 5 Li py 129 -0.169811 7 Li py - 6 -0.162405 1 Li s 99 -0.160365 6 Li px - 101 -0.158341 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.073362D-01 - MO Center= -9.6D-02, -5.3D-01, -9.8D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.582978 5 Li s 131 -1.585221 7 Li s - 33 0.606988 2 H s 53 -0.607751 4 H s - 17 0.582964 1 Li pz 15 -0.572607 1 Li px - 101 -0.337305 6 Li pz 99 0.330980 6 Li px - 128 -0.281368 7 Li px 72 0.279091 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.002699D-01 - MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.445004 5 Li py 129 -0.446128 7 Li py - 33 -0.330288 2 H s 53 0.331612 4 H s - 101 0.305567 6 Li pz 99 -0.303228 6 Li px - 70 -0.216332 5 Li px 130 0.215381 7 Li pz - 73 -0.178774 5 Li s 131 0.172981 7 Li s - - Vector 15 Occ=0.000000D+00 E=-9.630791D-02 - MO Center= 6.4D-01, -4.9D-01, 6.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.195613 6 Li s 14 -1.555347 1 Li s - 43 -0.819099 3 H s 100 0.758866 6 Li py - 150 0.722912 8 H s 103 -0.357729 6 Li px - 105 -0.349907 6 Li pz 104 0.328663 6 Li py - 15 -0.282298 1 Li px 17 -0.271643 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.777608D-02 - MO Center= -1.2D-01, -4.6D-01, -1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.676954 6 Li s 14 -1.402451 1 Li s - 33 -0.714599 2 H s 53 -0.715011 4 H s - 12 -0.538734 1 Li py 72 0.481093 5 Li pz - 128 0.478998 7 Li px 69 0.438904 5 Li s - 127 0.432932 7 Li s 103 -0.405976 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.477272D-02 - MO Center= 4.8D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.134356 2 H s 53 -1.135941 4 H s - 131 -1.057683 7 Li s 73 1.035512 5 Li s - 101 -0.860992 6 Li pz 99 0.842976 6 Li px - 70 -0.484121 5 Li px 130 0.484998 7 Li pz - 134 0.371422 7 Li pz 74 -0.367197 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.357928D-02 - MO Center= 3.4D-01, -7.4D-01, 3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.443097 6 Li s 73 -2.175800 5 Li s - 131 -2.145090 7 Li s 150 1.164780 8 H s - 43 -1.018632 3 H s 69 -0.865627 5 Li s - 127 -0.866386 7 Li s 10 0.854502 1 Li s - 104 0.703518 6 Li py 72 -0.606294 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.856489D-02 - MO Center= 1.2D+00, 1.1D+00, 1.2D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.933578 1 Li s 102 -5.870390 6 Li s - 73 -2.568720 5 Li s 131 -2.556403 7 Li s - 10 0.891370 1 Li s 150 -0.864967 8 H s - 103 0.857194 6 Li px 105 0.848204 6 Li pz - 15 0.752325 1 Li px 17 0.734172 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.565308D-02 - MO Center= -2.8D-01, 1.2D+00, -3.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.045247 6 Li s 73 -5.382864 5 Li s - 131 -5.340623 7 Li s 14 2.480287 1 Li s - 43 -1.649380 3 H s 98 1.519420 6 Li s - 150 1.248173 8 H s 76 -1.109403 5 Li pz - 103 -1.104519 6 Li px 105 -1.109678 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.334763D-02 - MO Center= -6.8D-01, -3.1D+00, -6.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.769861 1 Li s 102 -2.230948 6 Li s - 10 -1.206075 1 Li s 33 -1.198838 2 H s - 53 -1.197285 4 H s 15 1.158183 1 Li px - 17 1.131711 1 Li pz 98 0.742623 6 Li s - 11 0.540520 1 Li px 13 0.531982 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.051021D-02 - MO Center= 3.9D-01, 2.0D-01, 4.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.048260 7 Li s 73 2.894088 5 Li s - 103 -1.340729 6 Li px 105 1.331443 6 Li pz - 132 -1.270551 7 Li px 76 1.235986 5 Li pz - 101 0.988379 6 Li pz 99 -0.981704 6 Li px - 17 -0.884297 1 Li pz 15 0.853563 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.322225D-02 - MO Center= -1.2D+00, -2.8D-01, -1.2D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.021863 1 Li s 73 -2.865883 5 Li s - 131 -2.843449 7 Li s 102 1.408970 6 Li s - 10 1.158807 1 Li s 134 1.116492 7 Li pz - 74 1.110222 5 Li px 98 1.070360 6 Li s - 16 0.828770 1 Li py 76 -0.801926 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.237379D-02 - MO Center= 2.7D+00, -1.1D+00, 2.6D+00, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.646154 1 Li s 102 -13.337811 6 Li s - 10 3.143101 1 Li s 103 2.982682 6 Li px - 105 2.934783 6 Li pz 98 -2.843851 6 Li s - 15 2.072674 1 Li px 17 2.037297 1 Li pz - 150 -1.457606 8 H s 43 1.405798 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.055854D-02 - MO Center= -1.8D+00, 5.9D-01, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.147927 7 Li s 73 1.141898 5 Li s - 76 1.111050 5 Li pz 132 -1.106166 7 Li px - 72 0.775496 5 Li pz 128 -0.772563 7 Li px - 69 0.707937 5 Li s 127 -0.702084 7 Li s - 103 -0.601881 6 Li px 53 -0.584713 4 H s - - Vector 26 Occ=0.000000D+00 E=-4.725518D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.374442 1 Li s 102 -8.035179 6 Li s - 10 2.941227 1 Li s 73 -2.687317 5 Li s - 131 -2.646779 7 Li s 15 2.020534 1 Li px - 17 1.980863 1 Li pz 16 1.543374 1 Li py - 74 1.026654 5 Li px 134 1.025985 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.579894D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.335357 5 Li s 131 -3.334627 7 Li s - 17 2.641057 1 Li pz 15 -2.613128 1 Li px - 105 -0.908611 6 Li pz 103 0.871658 6 Li px - 134 0.416611 7 Li pz 74 -0.412145 5 Li px - 76 0.300624 5 Li pz 132 -0.297570 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.278608D-02 - MO Center= 6.8D-01, -1.6D+00, 6.5D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.306430 1 Li pz 15 2.232322 1 Li px - 103 -1.507209 6 Li px 105 1.468574 6 Li pz - 133 -1.081356 7 Li py 75 1.062405 5 Li py - 132 -1.057822 7 Li px 76 1.035656 5 Li pz - 127 0.428662 7 Li s 69 -0.420990 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.963756D-02 - MO Center= 9.3D-02, -1.2D+00, 6.9D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.208545 1 Li s 131 -8.510530 7 Li s - 73 -8.444682 5 Li s 16 4.248182 1 Li py - 102 -2.747222 6 Li s 104 1.680411 6 Li py - 17 1.548759 1 Li pz 15 1.480238 1 Li px - 76 -1.474249 5 Li pz 132 -1.435857 7 Li px - - Vector 30 Occ=0.000000D+00 E=-3.869376D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.870801 1 Li s 73 -9.789990 5 Li s - 131 -9.730108 7 Li s 102 8.042283 6 Li s - 16 3.721971 1 Li py 76 -2.382374 5 Li pz - 132 -2.363227 7 Li px 103 -1.346467 6 Li px - 105 -1.335787 6 Li pz 98 1.133760 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.175852D-02 - MO Center= 1.3D-01, -1.3D+00, 1.7D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.977536 1 Li s 73 -17.714919 5 Li s - 131 -16.918076 7 Li s 76 -4.816292 5 Li pz - 132 -4.717859 7 Li px 15 4.136756 1 Li px - 17 3.758712 1 Li pz 104 2.872758 6 Li py - 10 2.142877 1 Li s 74 1.754267 5 Li px - - Vector 32 Occ=0.000000D+00 E=-3.076360D-02 - MO Center= -2.2D-01, -2.4D+00, -2.2D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -45.487261 7 Li s 73 45.191452 5 Li s - 17 17.887785 1 Li pz 15 -17.584564 1 Li px - 134 6.259745 7 Li pz 74 -6.141576 5 Li px - 75 -5.610531 5 Li py 133 5.598011 7 Li py - 132 -5.122907 7 Li px 76 5.090598 5 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.763233D-02 - MO Center= -9.9D-01, -9.8D-01, -9.6D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 50.081889 1 Li s 73 -23.528902 5 Li s - 131 -23.618187 7 Li s 134 5.464326 7 Li pz - 74 5.404574 5 Li px 16 5.200802 1 Li py - 76 -2.922932 5 Li pz 132 -2.865069 7 Li px - 75 2.201625 5 Li py 133 2.190481 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.713669D-02 - MO Center= 8.6D-02, -5.3D-01, 1.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.474654 5 Li s 131 -7.415234 7 Li s - 17 5.347136 1 Li pz 15 -5.307330 1 Li px - 74 -4.007191 5 Li px 134 4.010712 7 Li pz - 105 -3.948531 6 Li pz 103 3.845381 6 Li px - 69 1.174035 5 Li s 127 -1.157169 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.440603D-02 - MO Center= 1.3D+00, -1.2D+00, 1.3D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -47.222420 6 Li s 14 43.434917 1 Li s - 103 8.788633 6 Li px 105 8.624467 6 Li pz - 17 7.522205 1 Li pz 15 7.479724 1 Li px - 73 2.033314 5 Li s 150 1.798928 8 H s - 131 1.787468 7 Li s 98 1.667825 6 Li s - - Vector 36 Occ=0.000000D+00 E=-2.294474D-02 - MO Center= -1.6D+00, 1.7D-01, -1.5D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.708814 5 Li s 131 -18.057639 7 Li s - 76 5.232950 5 Li pz 132 -5.101009 7 Li px - 17 2.973332 1 Li pz 15 -2.935155 1 Li px - 33 -2.668973 2 H s 105 2.661058 6 Li pz - 53 2.643329 4 H s 103 -2.496788 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.199008D-02 - MO Center= -1.2D-01, -6.5D-01, -2.2D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.700235 1 Li s 10 8.703127 1 Li s - 131 -7.537203 7 Li s 73 -7.131225 5 Li s - 102 5.170506 6 Li s 69 -4.409876 5 Li s - 127 -4.391870 7 Li s 12 2.525527 1 Li py - 98 -2.332718 6 Li s 130 2.014310 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-1.906962D-02 - MO Center= -7.5D-01, -8.6D-01, -7.8D-01, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.161791 1 Li s 102 -18.216138 6 Li s - 131 -8.144944 7 Li s 73 -7.695567 5 Li s - 98 -7.018852 6 Li s 17 4.486670 1 Li pz - 15 4.409717 1 Li px 33 3.956020 2 H s - 53 3.949723 4 H s 16 3.761226 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.573922D-02 - MO Center= -4.6D-01, 7.0D-01, -3.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.732420 5 Li s 131 -20.717488 7 Li s - 15 -10.006204 1 Li px 17 10.043160 1 Li pz - 127 6.131194 7 Li s 69 -6.024268 5 Li s - 11 4.636576 1 Li px 74 -4.021013 5 Li px - 134 4.024657 7 Li pz 13 -3.907151 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.543302D-02 - MO Center= -1.2D+00, -1.3D-01, -1.3D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.280423 6 Li s 131 -10.140661 7 Li s - 10 -7.829991 1 Li s 98 4.811309 6 Li s - 73 -4.521745 5 Li s 14 -4.405679 1 Li s - 13 -3.440859 1 Li pz 105 -3.277310 6 Li pz - 103 -3.228084 6 Li px 132 -2.674511 7 Li px - - Vector 41 Occ=0.000000D+00 E=-1.263706D-02 - MO Center= 1.7D-01, 1.4D+00, 1.8D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.817950 1 Li s 73 -19.131078 5 Li s - 131 -18.905562 7 Li s 16 6.326960 1 Li py - 74 4.344395 5 Li px 134 4.350889 7 Li pz - 98 -3.411633 6 Li s 76 -3.042269 5 Li pz - 132 -2.965835 7 Li px 10 2.361214 1 Li s - - Vector 42 Occ=0.000000D+00 E= 3.685752D-04 - MO Center= 2.0D-01, -1.6D+00, 1.8D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.161605 6 Li s 73 -6.094403 5 Li s - 131 -5.930034 7 Li s 69 -5.094469 5 Li s - 127 -5.065961 7 Li s 98 -4.987830 6 Li s - 10 4.643966 1 Li s 33 3.016528 2 H s - 53 3.004499 4 H s 103 -2.633284 6 Li px - - Vector 43 Occ=0.000000D+00 E= 1.807424D-03 - MO Center= -2.2D-01, 3.5D-01, -2.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.586146 1 Li s 73 -7.519523 5 Li s - 131 -7.365525 7 Li s 76 -1.385697 5 Li pz - 69 1.358846 5 Li s 74 1.358664 5 Li px - 102 -1.362628 6 Li s 132 -1.352496 7 Li px - 134 1.356200 7 Li pz 127 1.339253 7 Li s - - Vector 44 Occ=0.000000D+00 E= 4.873173D-03 - MO Center= -3.9D-01, -2.5D+00, -4.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.383481 5 Li s 131 -23.464508 7 Li s - 17 11.260946 1 Li pz 15 -11.042239 1 Li px - 134 3.148640 7 Li pz 53 3.088004 4 H s - 74 -3.092760 5 Li px 33 -3.059440 2 H s - 75 -2.851680 5 Li py 133 2.847163 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.613282D-03 - MO Center= -6.4D-01, -4.2D-01, -6.8D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.885355 1 Li s 102 -9.580332 6 Li s - 131 -7.181169 7 Li s 73 -6.709434 5 Li s - 17 3.093168 1 Li pz 15 3.063047 1 Li px - 132 -2.020387 7 Li px 76 -1.962105 5 Li pz - 10 -1.918047 1 Li s 105 1.586972 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.844862D-03 - MO Center= -1.0D+00, -1.7D+00, -9.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.541392 5 Li s 131 -12.920198 7 Li s - 15 -4.120486 1 Li px 17 4.018862 1 Li pz - 33 -3.425296 2 H s 53 3.365442 4 H s - 75 -2.234422 5 Li py 133 2.136318 7 Li py - 76 1.624151 5 Li pz 74 -1.481036 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.606478D-02 - MO Center= -6.3D-01, -3.4D-01, -6.0D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.642708 5 Li s 131 -19.422806 7 Li s - 17 5.570030 1 Li pz 15 -5.475000 1 Li px - 33 -4.261547 2 H s 53 4.235055 4 H s - 76 3.183918 5 Li pz 132 -3.109942 7 Li px - 134 2.997546 7 Li pz 74 -2.972891 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.732900D-02 - MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.933253 6 Li s 131 -16.734486 7 Li s - 73 -16.282396 5 Li s 14 10.738184 1 Li s - 98 -8.205766 6 Li s 132 -3.947413 7 Li px - 76 -3.894848 5 Li pz 103 -3.523945 6 Li px - 105 -3.427797 6 Li pz 16 3.117025 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.344496D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.481177 1 Li s 102 -22.088699 6 Li s - 15 4.805940 1 Li px 17 4.760181 1 Li pz - 103 3.915702 6 Li px 105 3.839302 6 Li pz - 10 -3.737520 1 Li s 98 3.486095 6 Li s - 16 2.402057 1 Li py 73 -1.728829 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.821002D-02 - MO Center= -5.9D-01, -5.9D-01, -5.3D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.681073 7 Li s 73 7.522969 5 Li s - 17 4.343109 1 Li pz 15 -4.262783 1 Li px - 33 2.871334 2 H s 53 -2.838225 4 H s - 134 2.504425 7 Li pz 74 -2.465399 5 Li px - 128 -1.683746 7 Li px 105 -1.621151 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.979764D-02 - MO Center= -8.7D-02, -1.2D+00, -9.2D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.371355 7 Li s 73 33.026928 5 Li s - 17 11.165154 1 Li pz 15 -10.941316 1 Li px - 76 4.760944 5 Li pz 132 -4.731040 7 Li px - 69 -4.505219 5 Li s 127 4.276476 7 Li s - 53 -4.195918 4 H s 33 4.135203 2 H s - - Vector 52 Occ=0.000000D+00 E= 3.088123D-02 - MO Center= 3.7D-01, -7.4D-01, 3.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.584786 6 Li s 14 5.526047 1 Li s - 73 -4.292148 5 Li s 127 -2.457479 7 Li s - 100 2.332578 6 Li py 69 -2.149861 5 Li s - 99 -2.063066 6 Li px 101 -1.959856 6 Li pz - 33 -1.807040 2 H s 43 1.668771 3 H s - - Vector 53 Occ=0.000000D+00 E= 3.297903D-02 - MO Center= -6.8D-01, -1.6D+00, -7.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.928092 1 Li s 73 -16.412438 5 Li s - 131 -15.933404 7 Li s 102 -15.846188 6 Li s - 53 4.921261 4 H s 33 4.831470 2 H s - 16 3.879026 1 Li py 15 3.677506 1 Li px - 17 3.471855 1 Li pz 74 3.109092 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.796536D-02 - MO Center= -6.2D-01, -1.7D+00, -6.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.920719 1 Li s 73 -13.855684 5 Li s - 131 -13.854476 7 Li s 10 -12.210331 1 Li s - 102 -7.239599 6 Li s 69 4.822621 5 Li s - 127 4.810649 7 Li s 33 -4.719609 2 H s - 53 -4.718899 4 H s 98 4.458593 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.888279D-02 - MO Center= -9.5D-01, -1.0D+00, -9.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.539127 1 Li s 131 -7.733072 7 Li s - 73 -7.560179 5 Li s 98 -5.679025 6 Li s - 10 -3.483508 1 Li s 102 3.355170 6 Li s - 16 3.044025 1 Li py 53 2.578581 4 H s - 33 2.491796 2 H s 12 -2.414618 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.584781D-02 - MO Center= 8.1D-02, -6.1D-01, 5.3D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.686441 5 Li s 131 -8.457486 7 Li s - 33 -4.849245 2 H s 53 4.826672 4 H s - 69 -4.471094 5 Li s 127 4.378314 7 Li s - 17 2.250537 1 Li pz 15 -2.232662 1 Li px - 76 1.897528 5 Li pz 132 -1.840982 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.538012D-02 - MO Center= -6.1D-01, -1.2D+00, -6.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.665150 2 H s 53 7.645377 4 H s - 10 -6.857897 1 Li s 102 2.214501 6 Li s - 11 -2.197531 1 Li px 13 -2.104600 1 Li pz - 12 -1.335803 1 Li py 94 -1.318930 6 Li s - 98 -1.222410 6 Li s 127 -1.207139 7 Li s - - Vector 58 Occ=0.000000D+00 E= 7.935036D-02 - MO Center= 5.0D-01, 3.4D+00, 5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.026681 6 Li s 14 -12.546740 1 Li s - 150 -5.264514 8 H s 43 5.174731 3 H s - 73 -3.284370 5 Li s 103 -3.073214 6 Li px - 105 -3.036719 6 Li pz 131 -3.036545 7 Li s - 149 2.685531 8 H s 42 -2.670360 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.243985D-02 - MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.784272 5 Li s 131 5.734811 7 Li s - 127 -5.674804 7 Li s 69 5.639993 5 Li s - 13 4.095255 1 Li pz 11 -3.967115 1 Li px - 15 2.981731 1 Li px 17 -2.984836 1 Li pz - 130 2.013249 7 Li pz 70 -1.961403 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.885411D-02 - MO Center= 3.2D-02, -8.6D-01, -1.5D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.572365 1 Li s 98 -6.107351 6 Li s - 131 -4.756846 7 Li s 73 -4.621472 5 Li s - 10 4.269128 1 Li s 53 3.909653 4 H s - 33 3.848688 2 H s 69 -3.281843 5 Li s - 127 -3.122099 7 Li s 99 1.735112 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.142285D-01 - MO Center= -6.2D-01, -6.5D-01, -6.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.423024 2 H s 53 -2.396982 4 H s - 13 -1.002073 1 Li pz 11 0.968902 1 Li px - 52 0.928166 4 H s 32 -0.920735 2 H s - 83 0.583041 5 Li dxx 146 -0.579588 7 Li dzz - 131 -0.459247 7 Li s 142 0.439306 7 Li dxy - - Vector 62 Occ=0.000000D+00 E= 1.211526D-01 - MO Center= -1.4D-01, -1.1D+00, -1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.774346 1 Li s 53 -2.309602 4 H s - 33 -2.215858 2 H s 14 1.635596 1 Li s - 98 -1.526661 6 Li s 94 1.140885 6 Li s - 131 -1.050189 7 Li s 73 -0.988135 5 Li s - 11 0.949310 1 Li px 99 0.889838 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.236223D-01 - MO Center= -2.3D-01, -9.0D-01, -2.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.752043 2 H s 53 -3.665118 4 H s - 13 -1.881609 1 Li pz 11 1.830506 1 Li px - 73 1.380946 5 Li s 131 -1.384282 7 Li s - 69 -1.085105 5 Li s 17 1.068034 1 Li pz - 127 1.066344 7 Li s 15 -1.039976 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.374978D-01 - MO Center= -5.3D-01, -9.2D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.324980 1 Li s 98 -2.497390 6 Li s - 33 2.229344 2 H s 53 2.225187 4 H s - 69 -2.167806 5 Li s 127 -2.157463 7 Li s - 14 1.204142 1 Li s 6 -0.858232 1 Li s - 99 0.837979 6 Li px 101 0.825585 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.467896D-01 - MO Center= -6.6D-01, -7.2D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.693714 5 Li s 131 -3.655616 7 Li s - 33 -3.219165 2 H s 53 3.215378 4 H s - 17 1.609502 1 Li pz 15 -1.585874 1 Li px - 69 -1.423793 5 Li s 127 1.401058 7 Li s - 85 -0.886650 5 Li dxz 143 0.874146 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.576320D-01 - MO Center= -5.4D-01, -7.3D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.736405 1 Li s 98 -3.854996 6 Li s - 33 3.137107 2 H s 53 3.127504 4 H s - 69 -1.952537 5 Li s 127 -1.942091 7 Li s - 12 1.260388 1 Li py 102 1.171575 6 Li s - 6 -1.146450 1 Li s 84 1.140806 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.705176D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026986 2 H s 53 -1.019190 4 H s - 142 0.968865 7 Li dxy 87 -0.959583 5 Li dyz - 116 -0.927162 6 Li dyz 113 0.913722 6 Li dxy - 32 0.906281 2 H s 52 -0.907113 4 H s - 73 -0.686800 5 Li s 131 0.665634 7 Li s - - Vector 68 Occ=0.000000D+00 E= 1.881661D-01 - MO Center= -1.9D-01, -7.1D-01, -1.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.513430 6 Li s 14 -2.507477 1 Li s - 10 2.361621 1 Li s 98 -1.801638 6 Li s - 73 -1.023341 5 Li s 87 -1.023085 5 Li dyz - 142 -1.017680 7 Li dxy 131 -0.995693 7 Li s - 103 -0.787641 6 Li px 105 -0.779054 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.059707D-01 - MO Center= 7.6D-02, -1.3D+00, 7.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.700635 1 Li s 33 3.513832 2 H s - 53 3.466792 4 H s 10 3.052621 1 Li s - 69 -3.054526 5 Li s 127 -3.051592 7 Li s - 73 -1.977470 5 Li s 131 -1.925938 7 Li s - 98 -1.808112 6 Li s 114 1.567808 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.196121D-01 - MO Center= -4.5D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.395756 7 Li s 53 -3.305392 4 H s - 73 -3.232758 5 Li s 33 3.111035 2 H s - 17 -1.933166 1 Li pz 15 1.869783 1 Li px - 9 -1.278994 1 Li pz 7 1.263970 1 Li px - 145 1.064075 7 Li dyz 84 -1.058200 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.202484D-01 - MO Center= 2.1D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.344770 6 Li s 14 -4.447933 1 Li s - 73 2.745428 5 Li s 131 2.588230 7 Li s - 33 -2.228597 2 H s 53 -2.075799 4 H s - 127 -1.873253 7 Li s 10 1.826826 1 Li s - 69 -1.819737 5 Li s 99 -1.456244 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.389195D-01 - MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.962289 6 Li s 33 -5.401030 2 H s - 53 -5.399891 4 H s 14 -4.228151 1 Li s - 6 1.694137 1 Li s 99 -1.447345 6 Li px - 101 -1.427086 6 Li pz 131 1.379909 7 Li s - 73 1.310084 5 Li s 102 1.081120 6 Li s - - Vector 73 Occ=0.000000D+00 E= 2.442759D-01 - MO Center= -1.3D-02, -1.1D+00, -6.8D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.300618 2 H s 53 -3.247271 4 H s - 73 -2.831321 5 Li s 131 2.782534 7 Li s - 69 2.683276 5 Li s 127 -2.679439 7 Li s - 32 2.012493 2 H s 52 -1.989843 4 H s - 65 1.072608 5 Li s 123 -1.075047 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.605750D-01 - MO Center= -9.5D-01, -1.3D+00, -9.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.381755 1 Li dzz 24 1.370894 1 Li dxx - 52 -1.350237 4 H s 32 1.241756 2 H s - 127 0.813764 7 Li s 69 -0.753833 5 Li s - 146 -0.602601 7 Li dzz 83 0.590199 5 Li dxx - 128 0.544545 7 Li px 72 -0.535857 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.735496D-01 - MO Center= 1.7D-01, -1.0D+00, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.504504 1 Li s 53 5.090724 4 H s - 33 5.036761 2 H s 94 -4.305103 6 Li s - 32 4.215158 2 H s 52 4.212865 4 H s - 131 -3.743774 7 Li s 73 -3.609690 5 Li s - 65 -2.962001 5 Li s 123 -2.906609 7 Li s - - Vector 76 Occ=0.000000D+00 E= 2.771524D-01 - MO Center= -6.2D-01, -9.3D-01, -6.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.437228 1 Li s 102 -4.387917 6 Li s - 131 -2.977358 7 Li s 73 -2.952163 5 Li s - 33 -1.449396 2 H s 53 -1.424396 4 H s - 98 1.371425 6 Li s 52 1.242402 4 H s - 32 1.232830 2 H s 27 1.157365 1 Li dyy - - Vector 77 Occ=0.000000D+00 E= 2.969846D-01 - MO Center= -3.2D-01, -1.1D+00, -3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.022030 5 Li s 131 -9.930000 7 Li s - 33 -5.323340 2 H s 53 5.311718 4 H s - 32 -4.791894 2 H s 52 4.778022 4 H s - 65 -3.290252 5 Li s 123 3.252839 7 Li s - 68 -3.224576 5 Li pz 124 3.181866 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.036577D-01 - MO Center= -7.5D-02, -1.0D+00, -8.9D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.112174 1 Li s 102 -8.279582 6 Li s - 10 -6.917988 1 Li s 6 -3.684846 1 Li s - 94 3.252590 6 Li s 7 -3.221731 1 Li px - 9 -3.161988 1 Li pz 73 -2.907456 5 Li s - 98 2.851445 6 Li s 131 -2.829160 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.276760D-01 - MO Center= -2.0D-01, -5.8D-01, -1.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.972049 6 Li s 131 -3.337955 7 Li s - 73 -3.092813 5 Li s 94 -3.042686 6 Li s - 26 2.722329 1 Li dxz 14 -2.708253 1 Li s - 123 2.609751 7 Li s 65 2.547901 5 Li s - 98 -2.445174 6 Li s 95 2.260875 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.495453D-01 - MO Center= -4.2D-01, -5.9D-01, -4.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.661530 5 Li s 131 -10.302180 7 Li s - 17 3.520278 1 Li pz 15 -3.469714 1 Li px - 33 3.276806 2 H s 53 -3.218695 4 H s - 32 2.938275 2 H s 52 -2.834517 4 H s - 7 2.685412 1 Li px 9 -2.687665 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.510085D-01 - MO Center= 4.3D-02, 2.0D+00, 8.9D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.354738 1 Li s 131 -4.367933 7 Li s - 73 -3.502633 5 Li s 6 -2.416974 1 Li s - 102 -2.056062 6 Li s 10 -1.790875 1 Li s - 127 1.557730 7 Li s 69 1.417764 5 Li s - 42 -1.405797 3 H s 98 1.402866 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.585228D-01 - MO Center= -2.4D-01, -3.9D-01, 1.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.810069 1 Li s 10 -3.432842 1 Li s - 73 -2.469067 5 Li s 6 -2.293485 1 Li s - 131 -1.969496 7 Li s 27 1.134036 1 Li dyy - 33 -1.134303 2 H s 127 1.129106 7 Li s - 26 1.016672 1 Li dxz 69 0.958401 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.605485D-01 - MO Center= -4.9D-01, -8.8D-01, -8.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.879820 7 Li s 73 -2.492163 5 Li s - 53 1.766968 4 H s 33 -1.639405 2 H s - 69 -1.331717 5 Li s 25 1.299886 1 Li dxy - 28 -1.276463 1 Li dyz 127 1.152432 7 Li s - 85 1.007244 5 Li dxz 143 -0.917636 7 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.627898D-01 - MO Center= -7.7D-01, -3.2D-01, -7.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.825147 5 Li px 125 0.820117 7 Li py - 126 -0.816783 7 Li pz 67 -0.795383 5 Li py - 9 -0.721511 1 Li pz 7 0.713082 1 Li px - 121 -0.711069 7 Li py 63 0.702614 5 Li py - 131 0.693116 7 Li s 73 -0.659739 5 Li s - - Vector 85 Occ=0.000000D+00 E= 3.695903D-01 - MO Center= -5.2D-01, -4.5D-01, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.862848 1 Li s 102 -4.429971 6 Li s - 73 -4.132415 5 Li s 131 -4.112281 7 Li s - 33 -1.535699 2 H s 53 -1.533376 4 H s - 16 1.239676 1 Li py 6 -1.177660 1 Li s - 15 1.073749 1 Li px 17 1.054424 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.764172D-01 - MO Center= -4.0D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.941832 4 H s 33 2.924872 2 H s - 14 2.767925 1 Li s 98 -2.601705 6 Li s - 10 1.993732 1 Li s 6 1.484641 1 Li s - 32 1.279833 2 H s 52 1.271689 4 H s - 67 1.126336 5 Li py 125 1.114309 7 Li py - - Vector 87 Occ=0.000000D+00 E= 3.823627D-01 - MO Center= 2.7D-01, -1.0D+00, 2.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.662374 2 H s 53 -1.633354 4 H s - 99 0.611199 6 Li px 101 -0.608835 6 Li pz - 13 -0.583956 1 Li pz 11 0.581026 1 Li px - 31 0.580938 2 H s 51 -0.583684 4 H s - 93 -0.532660 6 Li pz 87 -0.529426 5 Li dyz - - Vector 88 Occ=0.000000D+00 E= 3.877269D-01 - MO Center= -3.9D-01, -1.1D+00, -4.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.443752 1 Li s 73 -3.836492 5 Li s - 131 -3.806826 7 Li s 94 -2.668136 6 Li s - 98 -1.819306 6 Li s 115 1.763872 6 Li dyy - 112 1.720509 6 Li dxx 117 1.713855 6 Li dzz - 102 1.685484 6 Li s 9 -1.261161 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.955488D-01 - MO Center= 6.1D-01, -9.5D-01, 5.9D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.714971 1 Li s 102 -2.874994 6 Li s - 96 1.498632 6 Li py 92 -1.069003 6 Li py - 100 -0.998181 6 Li py 94 -0.982955 6 Li s - 33 0.917025 2 H s 65 -0.918968 5 Li s - 53 0.912295 4 H s 123 -0.913245 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.019019D-01 - MO Center= -6.0D-01, -9.7D-01, -5.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.833106 1 Li pz 7 2.809228 1 Li px - 131 2.127282 7 Li s 73 -2.094977 5 Li s - 126 -2.085109 7 Li pz 66 2.065021 5 Li px - 146 2.013546 7 Li dzz 83 -1.995002 5 Li dxx - 53 1.945584 4 H s 33 -1.928817 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.174216D-01 - MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.070877 1 Li s 73 -3.231915 5 Li s - 131 -3.214901 7 Li s 26 -3.098647 1 Li dxz - 6 -1.759922 1 Li s 95 -1.549913 6 Li px - 97 -1.493969 6 Li pz 114 1.485124 6 Li dxz - 7 -1.442388 1 Li px 9 -1.415921 1 Li pz - - Vector 92 Occ=0.000000D+00 E= 4.221630D-01 - MO Center= -4.7D-01, -1.6D+00, -4.8D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.257057 1 Li dxz 7 2.838832 1 Li px - 9 2.782139 1 Li pz 95 2.564587 6 Li px - 97 2.520850 6 Li pz 14 2.362974 1 Li s - 114 -2.335569 6 Li dxz 112 -1.959934 6 Li dxx - 117 -1.922377 6 Li dzz 8 -1.372175 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.476221D-01 - MO Center= -2.4D-01, -1.2D+00, -4.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.684044 2 H s 52 3.984420 4 H s - 14 -3.286868 1 Li s 68 -2.935729 5 Li pz - 33 2.860288 2 H s 53 2.671341 4 H s - 95 2.490043 6 Li px 124 -2.439922 7 Li px - 88 -2.398125 5 Li dzz 102 2.333496 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.491121D-01 - MO Center= -1.3D-01, -1.1D+00, -4.4D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.245557 4 H s 7 -4.019608 1 Li px - 9 3.981678 1 Li pz 32 -3.222590 2 H s - 97 2.831703 6 Li pz 69 -2.172048 5 Li s - 127 2.045794 7 Li s 146 -1.995974 7 Li dzz - 95 -1.969382 6 Li px 11 1.902309 1 Li px - - Vector 95 Occ=0.000000D+00 E= 4.676649D-01 - MO Center= -3.7D-01, -2.7D-01, -3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.833265 1 Li dxx 29 3.852122 1 Li dzz - 6 -2.627877 1 Li s 9 2.362951 1 Li pz - 7 2.345693 1 Li px 10 -2.198134 1 Li s - 27 2.158078 1 Li dyy 32 -2.123227 2 H s - 52 -2.085019 4 H s 98 1.793456 6 Li s - - Vector 96 Occ=0.000000D+00 E= 4.682916D-01 - MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 1.143813 7 Li s 69 -1.109081 5 Li s - 7 1.097055 1 Li px 73 1.093355 5 Li s - 131 -1.094279 7 Li s 9 -1.057498 1 Li pz - 52 -0.967431 4 H s 32 0.876630 2 H s - 95 0.591998 6 Li px 97 -0.579730 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.888305D-01 - MO Center= -1.5D-01, -1.4D+00, -1.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.526635 2 H s 52 -4.474139 4 H s - 124 -1.949524 7 Li px 68 1.934845 5 Li pz - 141 -1.738364 7 Li dxx 88 1.722531 5 Li dzz - 131 1.638345 7 Li s 73 -1.608374 5 Li s - 53 1.225021 4 H s 33 -1.214640 2 H s - - Vector 98 Occ=0.000000D+00 E= 5.074246D-01 - MO Center= 3.1D-01, 1.9D+00, 3.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.365506 6 Li s 102 -2.650126 6 Li s - 33 -2.622654 2 H s 53 -2.615012 4 H s - 32 1.960636 2 H s 52 1.961098 4 H s - 29 -1.933676 1 Li dzz 24 -1.918589 1 Li dxx - 73 1.567956 5 Li s 131 1.519909 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.750 0.902 0.783 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.895 0.779 0.856 0.936 0.975 0.956 0.704 0.854 0.575 0.549 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.629 0.729 0.841 0.735 0.584 0.793 0.825 0.935 0.859 0.829 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.874 0.878 0.869 0.900 0.872 0.913 0.906 0.842 0.878 0.966 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.951 0.876 0.807 0.691 0.824 0.874 0.879 0.720 0.752 0.864 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 58 59 60 - overlap 0.831 0.851 0.888 0.848 0.866 0.960 0.900 0.957 0.971 0.950 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.961 0.945 0.962 0.971 0.980 0.987 0.989 0.971 0.974 0.992 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 76 75 78 77 79 81 - overlap 0.977 0.984 0.964 0.979 0.979 0.975 0.987 0.978 0.922 0.971 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 84 88 86 89 90 - overlap 0.841 0.893 0.740 0.794 0.769 0.675 0.928 0.628 0.809 0.915 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 94 93 96 95 97 98 99 100 - overlap 0.724 0.712 0.964 0.863 0.995 0.941 0.996 0.989 0.973 0.972 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.997 0.994 0.999 0.999 0.998 0.981 0.993 0.980 1.000 0.993 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.996 0.941 0.798 0.915 0.625 0.520 0.545 0.613 0.919 0.736 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 125 121 122 126 126 127 128 129 130 - overlap 0.708 0.556 0.883 0.639 0.757 0.637 0.989 0.992 0.988 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.985 0.957 0.984 0.939 0.978 1.000 0.997 0.997 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 149 148 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.983 0.998 0.983 0.997 0.999 + overlap 1.000 1.000 1.000 0.999 0.999 0.990 0.839 0.837 0.990 0.999 alpha 151 152 153 154 155 156 @@ -151589,13 +192793,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.47224267 y = -1.38709312 z = -0.47226926 + x = -0.41737209 y = -1.10784629 z = -0.41708432 moments of inertia (a.u.) ------------------ - 499.665052892254 -10.283727509653 152.767585711345 - -10.283727509653 626.063257260783 -9.681906543779 - 152.767585711345 -9.681906543779 494.346649825139 + 457.520592363888 1.951729212955 141.790224281484 + 1.951729212955 582.526656429366 2.886484037178 + 141.790224281484 2.886484037178 452.746960179874 Multipole analysis of the density --------------------------------- @@ -151604,17 +192808,3478 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.348561 4.191358 1.171510 -5.014307 - 1 0 1 0 -1.560666 6.771973 5.595067 -13.927706 - 1 0 0 1 0.332411 4.151462 1.190250 -5.009301 + 1 1 0 0 0.355060 3.823280 0.959857 -4.428076 + 1 0 1 0 -1.061114 5.201454 4.681700 -10.944268 + 1 0 0 1 0.334700 3.779807 0.974605 -4.419711 - 2 2 0 0 2.394419 -80.655663 -59.395007 142.445090 - 2 1 1 0 -0.796016 -12.826271 -9.262921 21.293177 - 2 1 0 1 -14.035249 24.311426 27.227297 -65.573972 - 2 0 2 0 -11.135233 -94.069607 -86.536133 169.470507 - 2 0 1 1 -0.877305 -12.827793 -9.361177 21.311665 - 2 0 0 2 2.927980 -81.576939 -60.450709 144.955628 + 2 2 0 0 1.157320 -75.221905 -55.930749 132.309974 + 2 1 1 0 -0.438307 -6.362977 -4.860671 10.785341 + 2 1 0 1 -12.782114 23.145470 26.217465 -62.145048 + 2 0 2 0 -11.259396 -77.945166 -71.456093 138.141863 + 2 0 1 1 -0.540508 -6.271830 -4.843926 10.575248 + 2 0 0 2 1.624298 -76.041753 -56.915378 134.581429 + Line search: + step= 1.00 grad=-4.0D-04 hess= 8.0D-05 energy= -29.705911 mode=downhill + new step= 2.49 predicted energy= -29.706088 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.03846947 -1.55525402 -1.03179880 + 2 h 1.0000 -0.95118836 -1.30785287 1.24642889 + 3 h 1.0000 0.17586628 3.36591220 0.19029628 + 4 h 1.0000 1.23927857 -1.29648261 -0.98108460 + 5 li 3.0000 1.37775187 -0.16412179 -2.69617279 + 6 li 3.0000 1.13206275 -1.46470378 1.10902211 + 7 li 3.0000 -2.67013425 -0.18175645 1.41921517 + 8 h 1.0000 0.75957910 3.31445144 0.77305321 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.5912304508 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.4840017250 -11.3789472587 -4.4796127386 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 139.2 + Time prior to 1st pass: 139.2 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7060153950 -4.63D+01 2.96D-04 5.18D-05 139.4 + 1.86D-04 4.57D-05 + d= 0,ls=0.0,diis 2 -29.7060760289 -6.06D-05 2.01D-04 6.69D-06 139.7 + 3.69D-05 5.81D-06 + d= 0,ls=0.0,diis 3 -29.7060823257 -6.30D-06 7.92D-05 1.02D-06 139.9 + 1.48D-05 8.16D-07 + d= 0,ls=0.0,diis 4 -29.7060830114 -6.86D-07 5.03D-05 4.15D-07 140.1 + 6.85D-06 2.12D-07 + d= 0,ls=0.0,diis 5 -29.7060829932 1.82D-08 3.04D-05 4.04D-07 140.3 + 4.16D-06 1.62D-07 + d= 0,ls=0.0,diis 6 -29.7060840550 -1.06D-06 7.96D-06 2.05D-08 140.6 + 1.75D-06 1.17D-08 + d= 0,ls=0.0,diis 7 -29.7060840984 -4.34D-08 3.88D-06 1.13D-09 140.8 + 5.76D-07 8.75D-10 + + + Total DFT energy = -29.706084098352 + One electron energy = -71.949781511681 + Coulomb energy = 31.488927060458 + Exchange-Corr. energy = -5.836460097882 + Nuclear repulsion energy = 16.591230450754 + + Numeric. integr. density = 15.000007750067 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782487D+00 + MO Center= -2.7D+00, -1.8D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587319 7 Li s 119 0.435992 7 Li s + 123 0.090034 7 Li s 73 0.039965 5 Li s + 131 -0.040015 7 Li s 141 -0.036777 7 Li dxx + 146 -0.036751 7 Li dzz 144 -0.035820 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782370D+00 + MO Center= 1.4D+00, -1.6D-01, -2.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587314 5 Li s 61 0.436004 5 Li s + 65 0.089899 5 Li s 73 -0.040594 5 Li s + 131 0.040577 7 Li s 83 -0.036660 5 Li dxx + 88 -0.036784 5 Li dzz 86 -0.035822 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.768835D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587305 6 Li s 90 0.435465 6 Li s + 94 0.084351 6 Li s 112 -0.039291 6 Li dxx + 117 -0.039186 6 Li dzz 115 -0.035017 6 Li dyy + 102 -0.029378 6 Li s 73 0.025052 5 Li s + 131 0.025085 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752635D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588078 1 Li s 2 0.431677 1 Li s + 6 0.107618 1 Li s 14 -0.051138 1 Li s + 24 -0.047043 1 Li dxx 29 -0.047053 1 Li dzz + 27 -0.043541 1 Li dyy 10 0.039721 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.618342D-01 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247269 3 H s 148 0.246682 8 H s + 149 0.195754 8 H s 42 0.187556 3 H s + 40 0.182798 3 H s 147 0.183365 8 H s + 14 -0.177882 1 Li s 73 0.083515 5 Li s + 131 0.083448 7 Li s 10 -0.041044 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.903255D-01 + MO Center= 5.5D-02, -1.2D+00, 5.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.254994 2 H s 52 0.253794 4 H s + 94 0.231089 6 Li s 6 0.197138 1 Li s + 31 0.167478 2 H s 51 0.166718 4 H s + 65 0.118911 5 Li s 123 0.119407 7 Li s + 30 0.112567 2 H s 50 0.112072 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.599423D-01 + MO Center= 7.6D-02, -1.2D+00, 5.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.307066 2 H s 52 -0.307958 4 H s + 31 0.187544 2 H s 51 -0.188139 4 H s + 65 -0.163273 5 Li s 123 0.162643 7 Li s + 30 0.122940 2 H s 50 -0.123340 4 H s + 61 0.059977 5 Li s 119 -0.059654 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.675644D-01 + MO Center= -1.5D+00, -3.7D-01, -1.4D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.360648 1 Li s 14 0.359022 1 Li s + 102 -0.348316 6 Li s 65 0.228964 5 Li s + 123 0.229879 7 Li s 6 0.213453 1 Li s + 98 -0.191364 6 Li s 66 -0.145458 5 Li px + 94 -0.143449 6 Li s 126 -0.144070 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.440655D-01 + MO Center= -1.3D+00, 1.0D-01, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.496069 5 Li s 131 -0.496025 7 Li s + 65 0.326526 5 Li s 69 0.326570 5 Li s + 123 -0.327526 7 Li s 127 -0.327254 7 Li s + 124 0.155111 7 Li px 68 -0.152557 5 Li pz + 33 0.135310 2 H s 53 -0.135017 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.303718D-01 + MO Center= 6.0D-01, -2.2D-01, 5.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.739313 6 Li s 69 0.303666 5 Li s + 127 0.302666 7 Li s 94 0.243516 6 Li s + 6 -0.238980 1 Li s 14 -0.177644 1 Li s + 70 0.167327 5 Li px 130 0.167956 7 Li pz + 98 0.165667 6 Li s 73 -0.155351 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.210919D-01 + MO Center= -1.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.127225 1 Li s 73 -1.042445 5 Li s + 131 -1.037192 7 Li s 98 0.441555 6 Li s + 16 0.259268 1 Li py 102 0.223031 6 Li s + 10 0.208403 1 Li s 33 -0.207598 2 H s + 53 -0.206005 4 H s 76 -0.178597 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.139954D-01 + MO Center= 4.7D-01, -6.7D-01, 4.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.666190 6 Li s 14 -0.833228 1 Li s + 73 -0.425488 5 Li s 131 -0.422057 7 Li s + 99 0.275724 6 Li px 101 0.273390 6 Li pz + 10 0.254943 1 Li s 94 0.239713 6 Li s + 103 -0.220446 6 Li px 105 -0.216459 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.120584D-01 + MO Center= 2.8D-01, -1.4D-01, 2.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.774447 5 Li s 131 -1.778911 7 Li s + 17 0.530364 1 Li pz 15 -0.522066 1 Li px + 33 0.435526 2 H s 53 -0.437036 4 H s + 70 0.343568 5 Li px 130 -0.342688 7 Li pz + 76 0.267401 5 Li pz 132 -0.265850 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.341043D-02 + MO Center= -5.2D-01, -1.4D+00, -5.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.444981 5 Li py 129 -0.440173 7 Li py + 53 0.244776 4 H s 33 -0.240443 2 H s + 75 0.237623 5 Li py 133 -0.234212 7 Li py + 101 0.223713 6 Li pz 99 -0.221743 6 Li px + 70 -0.130336 5 Li px 72 0.125495 5 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.287684D-02 + MO Center= 6.4D-01, -5.5D-01, 6.8D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.332161 1 Li s 102 -2.336148 6 Li s + 150 -0.696478 8 H s 43 0.665031 3 H s + 100 -0.580113 6 Li py 104 -0.523961 6 Li py + 15 0.405231 1 Li px 17 0.393937 1 Li pz + 103 0.374301 6 Li px 105 0.365314 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.278264D-02 + MO Center= -1.4D-01, 8.1D-01, -1.3D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.554032 1 Li s 73 0.535497 5 Li s + 131 0.536832 7 Li s 127 -0.522530 7 Li s + 69 -0.517469 5 Li s 150 0.492857 8 H s + 98 -0.483236 6 Li s 16 -0.427775 1 Li py + 12 -0.390065 1 Li py 102 -0.382264 6 Li s + + Vector 17 Occ=0.000000D+00 E=-7.861370D-02 + MO Center= -3.4D-01, -7.0D-01, -3.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.541897 1 Li s 33 -0.987728 2 H s + 53 -0.979476 4 H s 73 -0.804233 5 Li s + 131 -0.798389 7 Li s 127 0.734531 7 Li s + 69 0.730269 5 Li s 128 0.611474 7 Li px + 72 0.602488 5 Li pz 16 0.484861 1 Li py + + Vector 18 Occ=0.000000D+00 E=-7.474290D-02 + MO Center= 6.7D-01, -8.6D-01, 6.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.468169 2 H s 53 -1.472203 4 H s + 101 -0.754691 6 Li pz 99 0.742767 6 Li px + 105 -0.607255 6 Li pz 103 0.594427 6 Li px + 72 0.574836 5 Li pz 128 -0.563432 7 Li px + 69 0.513396 5 Li s 127 -0.503627 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.196659D-02 + MO Center= -9.0D-01, -1.5D+00, -8.9D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.557868 1 Li s 102 -5.927291 6 Li s + 73 -2.660687 5 Li s 131 -2.662245 7 Li s + 98 0.904363 6 Li s 103 0.880227 6 Li px + 105 0.869936 6 Li pz 15 0.829033 1 Li px + 17 0.816421 1 Li pz 16 0.793591 1 Li py + + Vector 20 Occ=0.000000D+00 E=-7.061795D-02 + MO Center= -1.3D+00, 4.4D-01, -1.3D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.287449 5 Li s 131 4.305519 7 Li s + 102 -3.998074 6 Li s 14 -3.527534 1 Li s + 104 -0.954510 6 Li py 43 0.900592 3 H s + 98 -0.890103 6 Li s 150 -0.813749 8 H s + 76 0.807573 5 Li pz 132 0.801556 7 Li px + + Vector 21 Occ=0.000000D+00 E=-6.635102D-02 + MO Center= 1.3D-01, -1.9D+00, 1.4D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.947171 6 Li s 14 -1.941875 1 Li s + 104 0.757681 6 Li py 150 0.696806 8 H s + 11 0.570703 1 Li px 13 0.573001 1 Li pz + 74 -0.571850 5 Li px 134 -0.568183 7 Li pz + 43 -0.561051 3 H s 98 -0.540972 6 Li s + + Vector 22 Occ=0.000000D+00 E=-6.549491D-02 + MO Center= -2.1D+00, 1.5D+00, -2.1D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.451162 5 Li s 131 -2.415010 7 Li s + 69 -1.412568 5 Li s 127 1.406535 7 Li s + 74 -0.762151 5 Li px 134 0.747350 7 Li pz + 129 -0.320582 7 Li py 71 0.315122 5 Li py + 133 -0.316551 7 Li py 75 0.306346 5 Li py + + Vector 23 Occ=0.000000D+00 E=-6.306238D-02 + MO Center= 2.4D-01, 5.6D-01, 2.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.397943 6 Li pz 103 1.375466 6 Li px + 17 1.205210 1 Li pz 15 -1.188730 1 Li px + 76 -1.090830 5 Li pz 132 1.087082 7 Li px + 73 -0.948183 5 Li s 134 0.911078 7 Li pz + 74 -0.892810 5 Li px 131 0.857696 7 Li s + + Vector 24 Occ=0.000000D+00 E=-5.988188D-02 + MO Center= -7.0D-01, 1.1D+00, -7.2D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.825810 1 Li s 73 -7.571623 5 Li s + 131 -7.569601 7 Li s 10 4.129656 1 Li s + 76 -1.947796 5 Li pz 132 -1.937575 7 Li px + 134 1.678996 7 Li pz 74 1.659801 5 Li px + 69 -1.432832 5 Li s 127 -1.423690 7 Li s + + Vector 25 Occ=0.000000D+00 E=-5.774298D-02 + MO Center= 6.9D-01, -1.8D+00, 6.7D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.248471 1 Li s 73 -6.349135 5 Li s + 131 -6.348022 7 Li s 102 3.407223 6 Li s + 16 1.658920 1 Li py 98 -1.510492 6 Li s + 134 1.239020 7 Li pz 74 1.224187 5 Li px + 15 -1.026498 1 Li px 17 -0.999417 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.479079D-02 + MO Center= -4.0D-01, -3.5D-01, -4.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.834520 6 Li s 14 -10.233446 1 Li s + 131 -6.281557 7 Li s 73 -6.107079 5 Li s + 103 -4.012683 6 Li px 105 -3.995215 6 Li pz + 15 -3.375074 1 Li px 17 -3.170283 1 Li pz + 10 -2.704227 1 Li s 98 2.613103 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.345693D-02 + MO Center= -1.1D+00, -3.0D+00, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.858121 1 Li pz 73 -4.772939 5 Li s + 15 4.666105 1 Li px 131 4.466193 7 Li s + 103 -1.730552 6 Li px 105 1.605303 6 Li pz + 132 -0.879693 7 Li px 74 0.815347 5 Li px + 76 0.814978 5 Li pz 134 -0.761712 7 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.838086D-02 + MO Center= -1.6D-01, -1.4D+00, -1.5D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.083175 1 Li pz 15 2.037669 1 Li px + 133 -1.400940 7 Li py 75 1.372412 5 Li py + 73 -1.344655 5 Li s 131 1.322894 7 Li s + 76 0.926876 5 Li pz 132 -0.902660 7 Li px + 134 0.637671 7 Li pz 74 -0.623183 5 Li px + + Vector 29 Occ=0.000000D+00 E=-4.749828D-02 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.493712 6 Li s 73 -3.681294 5 Li s + 131 -3.593249 7 Li s 132 -1.493009 7 Li px + 76 -1.466010 5 Li pz 98 1.243045 6 Li s + 75 1.127689 5 Li py 133 1.092361 7 Li py + 103 -1.067271 6 Li px 105 -1.041680 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.526145D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.865812 1 Li s 73 -8.886815 5 Li s + 131 -8.891518 7 Li s 102 -5.238837 6 Li s + 16 4.741164 1 Li py 15 3.306505 1 Li px + 17 3.301892 1 Li pz 76 -1.843643 5 Li pz + 132 -1.817926 7 Li px 10 1.388757 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.739155D-02 + MO Center= -3.8D-01, -1.3D+00, -4.0D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.584013 5 Li s 131 -32.548696 7 Li s + 17 12.247490 1 Li pz 15 -12.075476 1 Li px + 134 5.383841 7 Li pz 74 -5.335132 5 Li px + 75 -4.489113 5 Li py 133 4.448024 7 Li py + 76 2.982805 5 Li pz 69 2.947584 5 Li s + + Vector 32 Occ=0.000000D+00 E=-3.552283D-02 + MO Center= 4.4D-01, -1.8D+00, 4.5D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.606115 1 Li s 73 -14.988146 5 Li s + 131 -15.042819 7 Li s 102 14.656377 6 Li s + 76 -3.884128 5 Li pz 132 -3.876674 7 Li px + 104 3.078518 6 Li py 103 -2.008727 6 Li px + 105 -1.996240 6 Li pz 75 1.832311 5 Li py + + Vector 33 Occ=0.000000D+00 E=-3.340597D-02 + MO Center= -1.0D+00, -5.7D-01, -1.0D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 53.779110 1 Li s 131 -21.817906 7 Li s + 73 -21.638913 5 Li s 102 -9.003357 6 Li s + 16 6.966611 1 Li py 134 5.356060 7 Li pz + 74 5.287680 5 Li px 17 2.307987 1 Li pz + 15 2.242540 1 Li px 75 2.231272 5 Li py + + Vector 34 Occ=0.000000D+00 E=-3.159813D-02 + MO Center= 1.7D+00, -1.7D+00, 1.6D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.147053 6 Li px 105 -4.154390 6 Li pz + 74 -2.455888 5 Li px 134 2.441214 7 Li pz + 131 1.766508 7 Li s 73 -1.653417 5 Li s + 17 1.591427 1 Li pz 15 -1.528073 1 Li px + 101 1.279771 6 Li pz 99 -1.261657 6 Li px + + Vector 35 Occ=0.000000D+00 E=-2.716918D-02 + MO Center= -8.9D-01, -1.2D+00, -8.5D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.064072 1 Li s 102 -33.645792 6 Li s + 73 -10.922428 5 Li s 15 8.629411 1 Li px + 17 7.544787 1 Li pz 131 -6.863998 7 Li s + 103 6.365972 6 Li px 105 5.878425 6 Li pz + 76 -2.007698 5 Li pz 16 1.881289 1 Li py + + Vector 36 Occ=0.000000D+00 E=-2.697748D-02 + MO Center= -1.3D+00, 8.3D-01, -1.4D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -31.112937 7 Li s 73 30.108776 5 Li s + 17 7.811220 1 Li pz 15 -6.664192 1 Li px + 132 -6.395595 7 Li px 76 6.243942 5 Li pz + 133 3.887775 7 Li py 75 -3.859619 5 Li py + 134 3.859781 7 Li pz 74 -3.641948 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.348633D-02 + MO Center= 4.5D-01, -2.5D-02, 4.3D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.181593 1 Li s 10 10.181473 1 Li s + 131 -7.112929 7 Li s 73 -6.965153 5 Li s + 69 -4.553014 5 Li s 127 -4.553820 7 Li s + 98 -4.190397 6 Li s 12 2.535298 1 Li py + 16 2.277159 1 Li py 130 2.084870 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-2.175666D-02 + MO Center= 1.2D+00, -9.3D-01, 1.1D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 36.891297 6 Li s 14 -15.474900 1 Li s + 73 -10.520603 5 Li s 131 -10.198018 7 Li s + 103 -7.021099 6 Li px 105 -6.912180 6 Li pz + 10 -5.385190 1 Li s 33 3.020244 2 H s + 53 3.018724 4 H s 76 -2.843810 5 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.829433D-02 + MO Center= -2.4D-01, 1.4D+00, -2.4D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.527697 7 Li s 73 18.284616 5 Li s + 17 8.174755 1 Li pz 15 -7.964925 1 Li px + 69 -5.499888 5 Li s 127 5.498976 7 Li s + 13 -3.616022 1 Li pz 11 3.573494 1 Li px + 75 -3.542715 5 Li py 133 3.517556 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.733723D-02 + MO Center= 9.2D-01, 4.2D-02, 9.1D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 45.157508 1 Li s 102 -30.393880 6 Li s + 98 -8.022212 6 Li s 73 -7.417572 5 Li s + 131 -7.323133 7 Li s 15 4.947979 1 Li px + 17 4.780165 1 Li pz 16 4.602436 1 Li py + 103 4.300245 6 Li px 105 4.288330 6 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.590661D-02 + MO Center= -3.8D-01, 4.2D-01, -3.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.831662 1 Li s 73 -13.438250 5 Li s + 131 -13.244446 7 Li s 102 5.089422 6 Li s + 16 3.861684 1 Li py 74 2.574471 5 Li px + 134 2.581673 7 Li pz 43 2.305428 3 H s + 76 -2.279021 5 Li pz 132 -2.219543 7 Li px + + Vector 42 Occ=0.000000D+00 E= 1.825575D-03 + MO Center= -4.2D-01, -1.8D+00, -4.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.685145 5 Li s 131 -15.699959 7 Li s + 17 7.987415 1 Li pz 15 -7.806139 1 Li px + 75 -2.621415 5 Li py 133 2.627061 7 Li py + 33 -2.064354 2 H s 53 2.044327 4 H s + 134 1.983497 7 Li pz 74 -1.955993 5 Li px + + Vector 43 Occ=0.000000D+00 E= 4.575760D-03 + MO Center= -2.9D-01, -5.3D-01, -2.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.562840 6 Li s 10 4.645459 1 Li s + 69 -4.248314 5 Li s 127 -4.247029 7 Li s + 98 -2.233967 6 Li s 53 2.219680 4 H s + 33 2.193870 2 H s 16 1.682478 1 Li py + 128 -1.689937 7 Li px 72 -1.676580 5 Li pz + + Vector 44 Occ=0.000000D+00 E= 7.277296D-03 + MO Center= 6.1D-02, -1.2D+00, 6.1D-02, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.581431 1 Li s 73 -17.477909 5 Li s + 131 -17.337702 7 Li s 102 7.670857 6 Li s + 98 -6.301563 6 Li s 10 5.199443 1 Li s + 16 3.715329 1 Li py 76 -3.521916 5 Li pz + 132 -3.475067 7 Li px 69 -2.922685 5 Li s + + Vector 45 Occ=0.000000D+00 E= 1.259808D-02 + MO Center= -9.8D-01, -1.3D+00, -9.9D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.317771 1 Li px 13 -1.293676 1 Li pz + 69 -1.254988 5 Li s 127 1.185556 7 Li s + 72 -1.138668 5 Li pz 128 1.100857 7 Li px + 105 -1.032927 6 Li pz 103 0.916933 6 Li px + 133 -0.847553 7 Li py 75 0.837892 5 Li py + + Vector 46 Occ=0.000000D+00 E= 1.438409D-02 + MO Center= 2.4D-01, 7.1D-01, 1.8D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.692464 1 Li s 10 -8.105338 1 Li s + 73 -8.043627 5 Li s 131 -6.994584 7 Li s + 98 3.593744 6 Li s 102 -3.464516 6 Li s + 69 3.197773 5 Li s 127 3.001955 7 Li s + 15 2.256975 1 Li px 13 -2.116912 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.532638D-02 + MO Center= -3.4D-01, -1.6D+00, -2.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -10.851129 7 Li s 73 10.124618 5 Li s + 33 -6.504992 2 H s 53 6.468120 4 H s + 127 2.550935 7 Li s 69 -2.249400 5 Li s + 132 -2.067438 7 Li px 17 1.962337 1 Li pz + 76 1.892306 5 Li pz 15 -1.780582 1 Li px + + Vector 48 Occ=0.000000D+00 E= 2.126771D-02 + MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.483974 1 Li s 131 -6.713412 7 Li s + 73 -6.671862 5 Li s 98 -3.466190 6 Li s + 16 2.776815 1 Li py 15 2.654424 1 Li px + 17 2.641288 1 Li pz 10 -2.406807 1 Li s + 33 1.849568 2 H s 53 1.849317 4 H s + + Vector 49 Occ=0.000000D+00 E= 2.760597D-02 + MO Center= 1.8D-01, -8.9D-01, 2.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.858012 6 Li s 14 -17.662521 1 Li s + 98 -11.813416 6 Li s 10 4.067259 1 Li s + 103 -3.918823 6 Li px 105 -3.806930 6 Li pz + 131 -3.376374 7 Li s 69 3.198551 5 Li s + 127 3.207255 7 Li s 73 -3.189765 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.807879D-02 + MO Center= 1.3D-01, -7.7D-01, 1.2D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.699110 5 Li s 131 -5.637138 7 Li s + 105 2.478866 6 Li pz 103 -2.399182 6 Li px + 69 -2.083350 5 Li s 127 2.040319 7 Li s + 101 -2.013448 6 Li pz 99 1.924958 6 Li px + 76 1.617189 5 Li pz 132 -1.619634 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.537066D-02 + MO Center= -4.0D-01, -5.7D-01, -3.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.821559 6 Li s 10 -3.740453 1 Li s + 131 -3.599548 7 Li s 33 3.216144 2 H s + 53 3.208603 4 H s 73 -3.205064 5 Li s + 98 2.547796 6 Li s 100 1.992174 6 Li py + 14 1.945022 1 Li s 43 1.745339 3 H s + + Vector 52 Occ=0.000000D+00 E= 3.783187D-02 + MO Center= -6.7D-01, -1.9D-01, -6.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.905897 5 Li s 131 -27.840831 7 Li s + 17 8.579301 1 Li pz 15 -8.429295 1 Li px + 69 -4.243392 5 Li s 127 4.249059 7 Li s + 134 4.008663 7 Li pz 74 -3.953364 5 Li px + 76 3.691197 5 Li pz 132 -3.647931 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.123331D-02 + MO Center= -5.1D-01, -2.0D+00, -5.1D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.396935 1 Li s 102 -14.191383 6 Li s + 131 -14.175835 7 Li s 73 -14.089460 5 Li s + 10 -4.996927 1 Li s 33 3.866821 2 H s + 53 3.860014 4 H s 15 3.641398 1 Li px + 17 3.624693 1 Li pz 16 3.584689 1 Li py + + Vector 54 Occ=0.000000D+00 E= 5.054352D-02 + MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.230052 1 Li s 10 -11.426202 1 Li s + 73 -10.672543 5 Li s 131 -10.693514 7 Li s + 69 5.044166 5 Li s 127 5.049463 7 Li s + 33 -3.889815 2 H s 53 -3.876695 4 H s + 16 3.004760 1 Li py 98 2.674467 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.409396D-02 + MO Center= -7.4D-01, -7.4D-01, -7.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.960438 1 Li s 102 -7.612649 6 Li s + 98 4.482272 6 Li s 10 4.142927 1 Li s + 12 3.110914 1 Li py 127 -2.955648 7 Li s + 53 -2.864425 4 H s 69 -2.826215 5 Li s + 33 -2.747413 2 H s 15 2.018467 1 Li px + + Vector 56 Occ=0.000000D+00 E= 5.779007D-02 + MO Center= 1.8D-01, -4.6D-01, 1.6D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.579989 5 Li s 131 -11.540211 7 Li s + 33 -4.661109 2 H s 53 4.571825 4 H s + 69 -4.221789 5 Li s 127 4.120342 7 Li s + 17 2.796467 1 Li pz 15 -2.721220 1 Li px + 76 2.380210 5 Li pz 132 -2.354968 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.268534D-02 + MO Center= -6.7D-01, -1.3D+00, -6.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -7.892385 2 H s 53 -7.887202 4 H s + 14 7.711618 1 Li s 10 3.862516 1 Li s + 102 -3.685189 6 Li s 127 2.453310 7 Li s + 69 2.416782 5 Li s 11 2.312872 1 Li px + 13 2.241057 1 Li pz 131 -2.225690 7 Li s + + Vector 58 Occ=0.000000D+00 E= 7.578412D-02 + MO Center= -8.6D-01, -1.0D+00, -8.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.555474 5 Li s 131 -5.437143 7 Li s + 69 -5.022892 5 Li s 127 4.994109 7 Li s + 13 -3.640705 1 Li pz 11 3.563970 1 Li px + 17 3.016786 1 Li pz 15 -2.943313 1 Li px + 130 -1.869845 7 Li pz 70 1.852971 5 Li px + + Vector 59 Occ=0.000000D+00 E= 7.813426D-02 + MO Center= 3.8D-01, 2.9D+00, 4.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.522338 6 Li s 14 -15.569413 1 Li s + 150 -5.433482 8 H s 43 5.372924 3 H s + 103 -3.369782 6 Li px 105 -3.337244 6 Li pz + 73 -3.022511 5 Li s 131 -2.926065 7 Li s + 98 2.813041 6 Li s 42 -2.708356 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.259927D-02 + MO Center= 3.1D-01, -7.8D-01, 2.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.060401 1 Li s 98 -7.066496 6 Li s + 10 5.421171 1 Li s 73 -5.015496 5 Li s + 131 -5.032519 7 Li s 33 3.008630 2 H s + 53 3.010903 4 H s 69 -2.979649 5 Li s + 127 -2.950644 7 Li s 99 2.177954 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.164010D-01 + MO Center= -5.5D-01, -4.1D-01, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.351177 7 Li s 73 1.333801 5 Li s + 52 0.970021 4 H s 32 -0.960469 2 H s + 53 -0.943471 4 H s 33 0.922559 2 H s + 13 -0.675465 1 Li pz 11 0.659754 1 Li px + 83 0.525385 5 Li dxx 146 -0.517309 7 Li dzz + + Vector 62 Occ=0.000000D+00 E= 1.180372D-01 + MO Center= -2.6D-01, -8.1D-01, -2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.247084 1 Li s 102 -3.463098 6 Li s + 53 1.788949 4 H s 33 1.754204 2 H s + 69 -1.115534 5 Li s 127 -1.109983 7 Li s + 94 -0.870001 6 Li s 15 0.794906 1 Li px + 17 0.780645 1 Li pz 68 -0.627283 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.314016D-01 + MO Center= 1.5D-02, -9.2D-01, -3.9D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.635131 2 H s 53 -4.581186 4 H s + 13 -1.080216 1 Li pz 11 1.064838 1 Li px + 73 -1.003911 5 Li s 131 0.998614 7 Li s + 32 -0.729069 2 H s 52 0.731350 4 H s + 116 0.601848 6 Li dyz 113 -0.592814 6 Li dxy + + Vector 64 Occ=0.000000D+00 E= 1.411531D-01 + MO Center= -5.4D-01, -8.1D-01, -5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.022519 1 Li s 98 -2.979774 6 Li s + 53 1.962437 4 H s 33 1.935548 2 H s + 69 -1.859230 5 Li s 127 -1.853665 7 Li s + 14 -1.383597 1 Li s 6 -1.036783 1 Li s + 99 0.991426 6 Li px 101 0.980413 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.654546D-01 + MO Center= -5.8D-01, -4.2D-01, -5.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.866213 5 Li s 131 2.863462 7 Li s + 53 -2.809965 4 H s 33 2.784418 2 H s + 17 -1.229549 1 Li pz 15 1.212589 1 Li px + 85 0.837124 5 Li dxz 143 -0.836533 7 Li dxz + 65 0.749902 5 Li s 123 -0.740793 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.692777D-01 + MO Center= -3.3D-01, -6.5D-01, -3.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.041199 1 Li s 98 -3.162009 6 Li s + 33 2.482006 2 H s 53 2.407100 4 H s + 102 2.265197 6 Li s 69 -1.978388 5 Li s + 127 -1.984024 7 Li s 73 -1.665267 5 Li s + 131 -1.585385 7 Li s 12 1.400695 1 Li py + + Vector 67 Occ=0.000000D+00 E= 1.749201D-01 + MO Center= 9.1D-02, -7.6D-01, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.209437 7 Li s 73 1.184011 5 Li s + 116 -0.848697 6 Li dyz 113 0.832694 6 Li dxy + 84 -0.727995 5 Li dxy 142 0.729862 7 Li dxy + 145 0.729678 7 Li dyz 87 -0.721107 5 Li dyz + 15 -0.612723 1 Li px 17 0.615567 1 Li pz + + Vector 68 Occ=0.000000D+00 E= 2.065386D-01 + MO Center= 3.6D-03, -9.5D-01, 2.0D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.834101 1 Li s 102 3.070838 6 Li s + 98 -2.600992 6 Li s 33 2.314785 2 H s + 53 2.299640 4 H s 73 -1.895607 5 Li s + 131 -1.880261 7 Li s 69 -1.680559 5 Li s + 127 -1.669242 7 Li s 11 0.997106 1 Li px + + Vector 69 Occ=0.000000D+00 E= 2.110395D-01 + MO Center= -7.4D-03, -1.0D+00, -9.6D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.296915 1 Li s 33 3.449296 2 H s + 53 3.428620 4 H s 69 -2.163110 5 Li s + 127 -2.168080 7 Li s 73 -1.682222 5 Li s + 131 -1.668799 7 Li s 98 -1.561113 6 Li s + 102 -1.435264 6 Li s 114 1.409958 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.169635D-01 + MO Center= -4.8D-01, -1.0D+00, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.249773 4 H s 33 2.201671 2 H s + 131 1.404419 7 Li s 73 -1.375417 5 Li s + 17 -1.089790 1 Li pz 15 1.068902 1 Li px + 145 1.056511 7 Li dyz 69 -1.046140 5 Li s + 84 -1.050026 5 Li dxy 127 1.025460 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.224315D-01 + MO Center= 2.2D-01, -1.1D+00, 2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.140898 6 Li s 14 -2.487757 1 Li s + 73 2.193069 5 Li s 131 2.183415 7 Li s + 10 2.127696 1 Li s 102 -2.053283 6 Li s + 127 -2.006608 7 Li s 69 -1.993616 5 Li s + 33 -1.851488 2 H s 53 -1.815399 4 H s + + Vector 72 Occ=0.000000D+00 E= 2.438108D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.536152 2 H s 53 -2.539436 4 H s + 32 2.164385 2 H s 52 -2.168379 4 H s + 73 -1.671928 5 Li s 131 1.679497 7 Li s + 127 -1.538697 7 Li s 69 1.528316 5 Li s + 24 1.257715 1 Li dxx 29 -1.255499 1 Li dzz + + Vector 73 Occ=0.000000D+00 E= 2.480031D-01 + MO Center= -1.2D-01, -1.2D+00, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.194513 1 Li s 98 -4.736760 6 Li s + 33 3.941532 2 H s 53 3.902813 4 H s + 102 -2.118223 6 Li s 6 -1.837598 1 Li s + 131 -1.414725 7 Li s 73 -1.402491 5 Li s + 99 1.251990 6 Li px 101 1.242536 6 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.568177D-01 + MO Center= -3.1D-01, -7.8D-01, -3.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.743002 7 Li s 69 1.725351 5 Li s + 53 -1.457949 4 H s 33 1.415491 2 H s + 128 -0.859246 7 Li px 72 0.847709 5 Li pz + 113 -0.832063 6 Li dxy 116 0.825704 6 Li dyz + 131 0.778291 7 Li s 73 -0.765938 5 Li s + + Vector 75 Occ=0.000000D+00 E= 2.829088D-01 + MO Center= -5.3D-01, -5.6D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.679204 1 Li s 102 -4.300134 6 Li s + 131 -3.137773 7 Li s 73 -3.117993 5 Li s + 10 2.707912 1 Li s 33 -1.411576 2 H s + 53 -1.394576 4 H s 12 1.234971 1 Li py + 25 1.136853 1 Li dxy 28 1.131890 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.863157D-01 + MO Center= 2.6D-02, -1.1D+00, 6.8D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.988402 1 Li s 10 -5.296849 1 Li s + 33 4.184879 2 H s 53 4.180864 4 H s + 32 3.896045 2 H s 52 3.876126 4 H s + 73 -3.631316 5 Li s 131 -3.645062 7 Li s + 94 -3.019403 6 Li s 102 2.005297 6 Li s + + Vector 77 Occ=0.000000D+00 E= 3.114070D-01 + MO Center= 1.9D-01, -1.1D+00, 1.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.678493 1 Li s 102 -8.822215 6 Li s + 10 -5.896922 1 Li s 94 4.658007 6 Li s + 98 4.278244 6 Li s 95 -3.491447 6 Li px + 97 -3.404152 6 Li pz 6 -3.302295 1 Li s + 7 -3.184885 1 Li px 9 -3.129644 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.174553D-01 + MO Center= -4.7D-03, -9.4D-01, -2.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.114342 5 Li s 131 -6.076182 7 Li s + 32 -5.401358 2 H s 52 5.404583 4 H s + 33 -4.709017 2 H s 53 4.710385 4 H s + 97 2.979301 6 Li pz 95 -2.929730 6 Li px + 65 -2.807174 5 Li s 123 2.768903 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.403468D-01 + MO Center= -1.3D-01, 1.4D+00, -1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.390641 1 Li s 73 -4.255576 5 Li s + 131 -4.254095 7 Li s 65 2.524025 5 Li s + 123 2.522644 7 Li s 127 1.934340 7 Li s + 69 1.916360 5 Li s 6 -1.769591 1 Li s + 42 -1.524227 3 H s 10 -1.486412 1 Li s + + Vector 80 Occ=0.000000D+00 E= 3.448062D-01 + MO Center= 3.1D-01, -2.3D-02, 3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.809829 6 Li s 14 -6.229025 1 Li s + 94 -2.872464 6 Li s 26 2.727708 1 Li dxz + 98 -2.453583 6 Li s 95 2.017141 6 Li px + 97 2.002113 6 Li pz 65 1.831001 5 Li s + 123 1.839865 7 Li s 69 1.756543 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.585321D-01 + MO Center= -4.3D-01, -9.5D-02, -4.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.606132 5 Li s 131 -9.611057 7 Li s + 9 -3.037806 1 Li pz 7 2.973357 1 Li px + 65 -2.799851 5 Li s 123 2.783154 7 Li s + 17 2.702913 1 Li pz 15 -2.652236 1 Li px + 66 2.251603 5 Li px 126 -2.256724 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.633072D-01 + MO Center= -5.1D-01, 5.8D-02, -4.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.836356 1 Li s 102 -3.280520 6 Li s + 6 -2.249139 1 Li s 123 -1.976102 7 Li s + 65 -1.928670 5 Li s 98 1.744160 6 Li s + 10 -1.716750 1 Li s 144 1.139409 7 Li dyy + 86 1.117997 5 Li dyy 33 -1.097819 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.695485D-01 + MO Center= -7.1D-01, -8.6D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.106007 7 Li s 73 2.068408 5 Li s + 69 1.233474 5 Li s 127 -1.214535 7 Li s + 13 1.161235 1 Li pz 11 -1.144742 1 Li px + 28 0.886146 1 Li dyz 25 -0.878330 1 Li dxy + 70 -0.839251 5 Li px 130 0.841192 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.827858D-01 + MO Center= -2.0D-01, -9.1D-01, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.304126 1 Li s 102 -3.593787 6 Li s + 73 -2.194472 5 Li s 131 -2.179477 7 Li s + 94 -1.821254 6 Li s 32 1.790355 2 H s + 52 1.766022 4 H s 98 -1.556230 6 Li s + 16 0.942547 1 Li py 124 -0.916572 7 Li px + + Vector 85 Occ=0.000000D+00 E= 3.861731D-01 + MO Center= 6.1D-02, -7.0D-01, 1.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.228212 2 H s 53 -1.180478 4 H s + 9 0.805878 1 Li pz 7 -0.787570 1 Li px + 66 -0.779001 5 Li px 126 0.762478 7 Li pz + 28 0.599527 1 Li dyz 25 -0.587830 1 Li dxy + 146 -0.567568 7 Li dzz 83 0.551576 5 Li dxx + + Vector 86 Occ=0.000000D+00 E= 3.941548D-01 + MO Center= -3.7D-01, -1.0D+00, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.459971 1 Li s 94 -2.008741 6 Li s + 131 -1.860405 7 Li s 73 -1.848118 5 Li s + 53 -1.667107 4 H s 33 -1.643335 2 H s + 102 1.479445 6 Li s 115 1.386489 6 Li dyy + 117 1.245637 6 Li dzz 112 1.233104 6 Li dxx + + Vector 87 Occ=0.000000D+00 E= 3.994603D-01 + MO Center= -3.2D-02, -3.2D-01, -8.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.378240 5 Li s 131 -1.375403 7 Li s + 97 -1.029882 6 Li pz 95 1.018468 6 Li px + 65 -0.922824 5 Li s 123 0.917794 7 Li s + 146 -0.911685 7 Li dzz 83 0.907078 5 Li dxx + 9 0.892842 1 Li pz 7 -0.881009 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.037717D-01 + MO Center= -3.2D-01, -6.4D-01, -3.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.493136 1 Li s 10 -2.935794 1 Li s + 102 -2.586018 6 Li s 33 -2.569829 2 H s + 53 -2.563561 4 H s 6 -2.507611 1 Li s + 98 2.088487 6 Li s 131 -1.829704 7 Li s + 7 -1.787593 1 Li px 73 -1.777279 5 Li s + + Vector 89 Occ=0.000000D+00 E= 4.159751D-01 + MO Center= 5.3D-01, -7.8D-01, 5.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.391825 1 Li s 102 -3.091136 6 Li s + 131 -1.620430 7 Li s 73 -1.514888 5 Li s + 10 -1.476157 1 Li s 96 1.460819 6 Li py + 33 1.420529 2 H s 53 1.274962 4 H s + 94 -1.165465 6 Li s 92 -1.051492 6 Li py + + Vector 90 Occ=0.000000D+00 E= 4.175407D-01 + MO Center= -7.1D-01, -7.0D-01, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.922904 1 Li pz 7 2.816702 1 Li px + 53 2.210835 4 H s 33 -2.139447 2 H s + 146 2.016633 7 Li dzz 83 -1.974671 5 Li dxx + 126 -1.919921 7 Li pz 73 -1.885515 5 Li s + 66 1.867897 5 Li px 131 1.774226 7 Li s + + Vector 91 Occ=0.000000D+00 E= 4.206392D-01 + MO Center= -8.7D-02, -1.2D+00, -7.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.074532 1 Li s 26 -3.601809 1 Li dxz + 73 -2.821863 5 Li s 131 -2.814086 7 Li s + 7 -2.560609 1 Li px 6 -2.538597 1 Li s + 95 -2.502788 6 Li px 9 -2.486026 1 Li pz + 97 -2.453891 6 Li pz 112 2.274905 6 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.443903D-01 + MO Center= 4.6D-02, -2.8D-01, 5.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.389371 2 H s 52 -3.210493 4 H s + 9 -3.013287 1 Li pz 7 2.883521 1 Li px + 97 -2.063775 6 Li pz 95 2.036569 6 Li px + 69 1.911772 5 Li s 127 -1.894452 7 Li s + 65 1.751453 5 Li s 123 -1.709066 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.444707D-01 + MO Center= -6.9D-01, -1.5D+00, -7.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.859011 1 Li s 73 -3.965344 5 Li s + 131 -3.886866 7 Li s 102 -2.672973 6 Li s + 52 -2.493162 4 H s 32 -2.332883 2 H s + 8 -1.878564 1 Li py 6 -1.713375 1 Li s + 26 1.484744 1 Li dxz 24 1.371393 1 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.593315D-01 + MO Center= -4.9D-01, -1.2D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.219950 4 H s 32 4.140765 2 H s + 117 -2.017034 6 Li dzz 95 1.996466 6 Li px + 97 2.004629 6 Li pz 112 -2.000067 6 Li dxx + 67 1.662434 5 Li py 125 1.643518 7 Li py + 68 -1.547519 5 Li pz 124 -1.537970 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.680294D-01 + MO Center= -1.4D-01, 5.4D-01, -1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.234960 1 Li dxx 29 3.226384 1 Li dzz + 6 -2.870628 1 Li s 7 2.188277 1 Li px + 9 2.152320 1 Li pz 98 2.053222 6 Li s + 52 -1.973083 4 H s 32 -1.922989 2 H s + 27 1.883405 1 Li dyy 14 -1.797166 1 Li s + + Vector 96 Occ=0.000000D+00 E= 4.755472D-01 + MO Center= 1.4D-01, 1.7D+00, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.713883 2 H s 52 -3.691958 4 H s + 131 -3.183304 7 Li s 73 3.150101 5 Li s + 9 -1.883508 1 Li pz 7 1.843036 1 Li px + 69 -1.661668 5 Li s 127 1.667211 7 Li s + 97 -1.236765 6 Li pz 95 1.217275 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.932820D-01 + MO Center= 1.3D-01, -6.3D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.635316 2 H s 52 -3.581226 4 H s + 68 1.946377 5 Li pz 124 -1.944334 7 Li px + 33 -1.721947 2 H s 53 1.701064 4 H s + 131 1.612508 7 Li s 73 -1.579972 5 Li s + 88 1.539990 5 Li dzz 141 -1.544249 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.106379D-01 + MO Center= -5.8D-03, 1.5D+00, 4.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.893046 1 Li s 98 -2.169298 6 Li s + 24 2.125467 1 Li dxx 29 2.123465 1 Li dzz + 95 2.086893 6 Li px 97 2.063515 6 Li pz + 10 -1.689179 1 Li s 7 1.605061 1 Li px + 9 1.603741 1 Li pz 53 1.609677 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.236357D-01 + MO Center= 2.2D-01, 1.3D+00, 2.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.625901 6 Li s 14 -4.844136 1 Li s + 33 2.922041 2 H s 53 2.930305 4 H s + 149 2.750028 8 H s 42 -2.675239 3 H s + 98 -2.659953 6 Li s 43 2.505390 3 H s + 150 -2.327598 8 H s 32 -1.958446 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.630044D-01 + MO Center= 2.0D-02, 2.8D-01, 1.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.680603 6 Li s 14 5.248928 1 Li s + 98 -3.270875 6 Li s 33 3.000991 2 H s + 53 3.003929 4 H s 149 -2.367118 8 H s + 42 2.321914 3 H s 150 2.320939 8 H s + 10 2.291427 1 Li s 26 -2.200326 1 Li dxz + + Vector 101 Occ=0.000000D+00 E= 5.841601D-01 + MO Center= -5.8D-01, -1.2D+00, -5.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.689538 1 Li pz 7 2.635914 1 Li px + 33 1.998572 2 H s 53 -1.995701 4 H s + 123 1.970272 7 Li s 65 -1.958878 5 Li s + 131 1.597499 7 Li s 73 -1.584944 5 Li s + 32 -1.535742 2 H s 52 1.524743 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.986067D-01 + MO Center= -2.5D-03, -8.4D-01, -9.8D-03, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.876787 6 Li s 102 3.140000 6 Li s + 73 -2.835073 5 Li s 131 -2.832962 7 Li s + 14 2.803878 1 Li s 6 2.395603 1 Li s + 29 -2.041234 1 Li dzz 24 -2.014696 1 Li dxx + 33 1.964219 2 H s 53 1.964168 4 H s + + Vector 103 Occ=0.000000D+00 E= 7.322660D-01 + MO Center= 2.8D-01, -1.1D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.548699 4 H s 32 3.479342 2 H s + 65 1.250412 5 Li s 123 -1.207792 7 Li s + 69 -1.021762 5 Li s 97 -1.022938 6 Li pz + 127 1.014438 7 Li s 95 0.952337 6 Li px + 33 -0.845964 2 H s 53 0.829250 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.421228D-01 + MO Center= 1.1D-01, -9.9D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.809681 6 Li s 32 -2.109225 2 H s + 52 -1.960730 4 H s 14 1.476786 1 Li s + 95 -1.298951 6 Li px 10 1.286591 1 Li s + 123 1.281823 7 Li s 97 -1.243122 6 Li pz + 65 1.206441 5 Li s 98 -1.176381 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.771460D-01 + MO Center= -1.8D-01, -1.4D+00, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.504042 1 Li pz 32 2.486460 2 H s + 7 2.472059 1 Li px 52 -2.448004 4 H s + 24 1.450837 1 Li dxx 29 -1.447086 1 Li dzz + 25 1.025820 1 Li dxy 28 -1.028508 1 Li dyz + 69 0.902010 5 Li s 127 -0.893959 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.115150D-01 + MO Center= 2.7D-01, 1.7D+00, 2.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.762200 1 Li s 102 -1.174724 6 Li s + 6 -1.029838 1 Li s 94 0.904130 6 Li s + 7 -0.786741 1 Li px 9 -0.770595 1 Li pz + 52 0.757318 4 H s 32 0.736444 2 H s + 41 0.608178 3 H s 148 0.538994 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.157326D-01 + MO Center= 1.5D-01, -1.1D+00, 1.6D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.081974 7 Li s 65 1.076435 5 Li s + 32 0.894413 2 H s 52 -0.878655 4 H s + 69 0.816179 5 Li s 127 -0.819805 7 Li s + 37 -0.683544 2 H px 131 0.676992 7 Li s + 59 0.672242 4 H pz 73 -0.674507 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.311710D-01 + MO Center= 1.1D-01, 4.7D-01, 7.8D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.185688 4 H s 32 2.145301 2 H s + 33 -1.334913 2 H s 53 -1.340698 4 H s + 65 -1.246110 5 Li s 123 -1.213733 7 Li s + 98 1.206221 6 Li s 6 -1.033695 1 Li s + 27 0.654359 1 Li dyy 102 -0.601483 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.335681D-01 + MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853562 3 H px 49 -0.856813 3 H pz + 154 -0.847752 8 H px 156 0.850569 8 H pz + 131 -0.490743 7 Li s 73 0.482952 5 Li s + 52 -0.445506 4 H s 32 0.430260 2 H s + 7 0.307478 1 Li px 9 -0.302832 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.442765D-01 + MO Center= 4.3D-01, 3.0D+00, 4.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.013419 6 Li s 10 -1.438191 1 Li s + 48 -1.170985 3 H py 102 -1.167133 6 Li s + 155 1.167165 8 H py 14 0.838788 1 Li s + 94 0.557020 6 Li s 52 0.538231 4 H s + 65 -0.508702 5 Li s 32 0.501561 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.911545D-01 + MO Center= 8.7D-02, -8.8D-01, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.976500 6 Li s 33 1.276607 2 H s + 53 1.265326 4 H s 115 -1.070306 6 Li dyy + 65 -1.052856 5 Li s 123 -1.045605 7 Li s + 32 -0.840494 2 H s 52 -0.811935 4 H s + 37 -0.650058 2 H px 59 -0.651614 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.123983D+00 + MO Center= -7.1D-01, -1.9D-01, -6.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.071354 7 Li dyz 78 1.028677 5 Li dxy + 79 0.706277 5 Li dxz 137 -0.700351 7 Li dxz + 145 0.517715 7 Li dyz 84 -0.493861 5 Li dxy + 65 0.472015 5 Li s 123 -0.468966 7 Li s + 33 0.383461 2 H s 85 -0.378908 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.127234D+00 + MO Center= -6.0D-01, -2.0D-01, -6.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.644417 1 Li s 6 -1.968308 1 Li s + 78 -1.333142 5 Li dxy 139 -1.302988 7 Li dyz + 73 -1.165712 5 Li s 131 -1.159576 7 Li s + 10 0.798161 1 Li s 84 0.769815 5 Li dxy + 145 0.757129 7 Li dyz 98 -0.736388 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.135943D+00 + MO Center= -6.2D-01, -2.0D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.856359 7 Li dxz 79 0.833717 5 Li dxz + 77 0.591856 5 Li dxx 140 -0.579898 7 Li dzz + 143 0.430850 7 Li dxz 85 -0.417527 5 Li dxz + 136 0.386755 7 Li dxy 81 -0.383219 5 Li dyz + 80 -0.378310 5 Li dyy 138 0.378725 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.146226D+00 + MO Center= -4.1D-01, -3.9D-01, -4.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.381589 1 Li s 6 1.360819 1 Li s + 14 -1.080659 1 Li s 98 -0.931725 6 Li s + 137 -0.827507 7 Li dxz 79 -0.817749 5 Li dxz + 7 0.489470 1 Li px 80 0.490768 5 Li dyy + 138 0.491226 7 Li dyy 9 0.483700 1 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.156569D+00 + MO Center= 2.4D-01, -1.0D+00, 2.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.058847 1 Li s 94 -2.858798 6 Li s + 10 2.587415 1 Li s 98 -2.313263 6 Li s + 123 -2.209669 7 Li s 65 -2.191722 5 Li s + 27 -1.770526 1 Li dyy 102 1.380605 6 Li s + 33 1.349208 2 H s 24 -1.325279 1 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.159568D+00 + MO Center= 7.1D-02, -7.1D-01, 7.9D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.230143 1 Li s 10 2.183909 1 Li s + 94 1.887758 6 Li s 33 -1.208162 2 H s + 53 -1.176168 4 H s 102 -1.123477 6 Li s + 65 -0.767940 5 Li s 73 0.764116 5 Li s + 123 -0.749028 7 Li s 107 -0.743871 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.162174D+00 + MO Center= -1.7D-01, -5.3D-01, -2.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.951426 4 H s 33 1.835504 2 H s + 52 -1.200198 4 H s 32 1.178899 2 H s + 65 1.181505 5 Li s 123 -1.055084 7 Li s + 81 0.785218 5 Li dyz 136 -0.762244 7 Li dxy + 9 -0.740934 1 Li pz 97 -0.739257 6 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.164719D+00 + MO Center= 5.7D-01, -1.2D+00, 5.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.185426 6 Li s 98 1.571591 6 Li s + 115 -1.405030 6 Li dyy 65 1.175460 5 Li s + 123 1.169712 7 Li s 14 -1.037877 1 Li s + 33 -1.007252 2 H s 117 -0.990363 6 Li dzz + 112 -0.961770 6 Li dxx 53 -0.903501 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.176270D+00 + MO Center= -3.2D-01, -5.2D-01, -3.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.913165 5 Li s 123 -2.893437 7 Li s + 73 -1.840749 5 Li s 131 1.844734 7 Li s + 69 1.351411 5 Li s 127 -1.342826 7 Li s + 144 0.997361 7 Li dyy 86 -0.984753 5 Li dyy + 9 0.718468 1 Li pz 7 -0.690548 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.179032D+00 + MO Center= 3.8D-01, -9.6D-01, 3.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.602056 1 Li s 6 1.574383 1 Li s + 108 1.546522 6 Li dxz 123 1.469313 7 Li s + 94 -1.411986 6 Li s 114 -1.411119 6 Li dxz + 65 1.371294 5 Li s 33 -1.302880 2 H s + 53 -1.264814 4 H s 98 0.688983 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.181507D+00 + MO Center= 9.5D-02, -7.2D-01, 1.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.579781 5 Li s 123 -1.577752 7 Li s + 110 0.933139 6 Li dyz 107 -0.913339 6 Li dxy + 141 0.857245 7 Li dxx 88 -0.851180 5 Li dzz + 116 -0.641471 6 Li dyz 113 0.628465 6 Li dxy + 138 0.579046 7 Li dyy 80 -0.575853 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.185893D+00 + MO Center= 2.3D-01, -8.6D-01, 2.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.372173 2 H s 52 -1.365390 4 H s + 53 -1.108511 4 H s 33 1.092047 2 H s + 107 0.964065 6 Li dxy 110 -0.960142 6 Li dyz + 131 0.851838 7 Li s 73 -0.838490 5 Li s + 82 0.703658 5 Li dzz 135 -0.705346 7 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.201628D+00 + MO Center= -5.5D-01, -8.3D-01, -5.5D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.133946 6 Li s 10 -1.584217 1 Li s + 98 -1.568514 6 Li s 33 1.268800 2 H s + 53 1.261796 4 H s 112 -1.158622 6 Li dxx + 117 -1.151486 6 Li dzz 14 0.778801 1 Li s + 95 0.685618 6 Li px 97 0.670517 6 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.213604D+00 + MO Center= -6.9D-01, -1.1D+00, -6.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.757414 6 Li s 65 -2.731819 5 Li s + 123 -2.724493 7 Li s 98 1.540018 6 Li s + 26 -1.418840 1 Li dxz 115 -1.416529 6 Li dyy + 117 -1.194192 6 Li dzz 112 -1.185545 6 Li dxx + 20 1.163184 1 Li dxz 102 -1.101085 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.256339D+00 + MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.978988 1 Li s 94 -1.522831 6 Li s + 19 -1.268608 1 Li dxy 22 -1.228516 1 Li dyz + 32 0.896270 2 H s 52 0.877541 4 H s + 25 0.790429 1 Li dxy 65 -0.772993 5 Li s + 28 0.757672 1 Li dyz 123 -0.735308 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.267116D+00 + MO Center= -9.0D-01, -1.5D+00, -9.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.359625 5 Li s 123 -1.340666 7 Li s + 52 1.195963 4 H s 32 -1.181542 2 H s + 33 1.157244 2 H s 53 -1.157988 4 H s + 73 -1.033779 5 Li s 131 1.029365 7 Li s + 9 1.022865 1 Li pz 28 1.003389 1 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.286156D+00 + MO Center= -8.0D-01, -1.2D+00, -8.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.776736 6 Li s 65 -1.623040 5 Li s + 123 -1.610383 7 Li s 20 1.437892 1 Li dxz + 6 -1.334141 1 Li s 14 -1.164948 1 Li s + 26 -1.149421 1 Li dxz 115 -1.106342 6 Li dyy + 112 -1.091649 6 Li dxx 117 -1.089639 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.323279D+00 + MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.111266 5 Li s 123 -3.084641 7 Li s + 28 1.427850 1 Li dyz 25 -1.408843 1 Li dxy + 9 1.266985 1 Li pz 7 -1.241378 1 Li px + 22 -1.188741 1 Li dyz 19 1.172202 1 Li dxy + 73 -1.065112 5 Li s 131 1.067312 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.328035D+00 + MO Center= 3.7D-01, 3.0D+00, 3.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.643185 3 H s 148 -6.645578 8 H s + 47 2.834541 3 H px 49 2.829862 3 H pz + 154 2.830656 8 H px 156 2.826166 8 H pz + 102 -1.713536 6 Li s 123 -1.582217 7 Li s + 65 -1.572776 5 Li s 14 1.438121 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.385998D+00 + MO Center= -2.8D-02, -7.6D-01, -6.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.035768 5 Li s 123 1.997718 7 Li s + 41 1.359684 3 H s 148 -1.362011 8 H s + 14 1.006259 1 Li s 83 -0.908109 5 Li dxx + 146 -0.891698 7 Li dzz 81 0.869835 5 Li dyz + 136 0.853377 7 Li dxy 98 -0.848371 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.439304D+00 + MO Center= 1.3D-01, -9.9D-01, 1.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.899842 5 Li s 123 -5.926418 7 Li s + 146 2.226262 7 Li dzz 83 -2.212635 5 Li dxx + 86 -2.090264 5 Li dyy 144 2.098185 7 Li dyy + 88 -1.985121 5 Li dzz 141 1.991559 7 Li dxx + 135 1.311551 7 Li dxx 82 -1.303500 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.484080D+00 + MO Center= -3.3D-01, -7.9D-01, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.465900 5 Li s 123 11.519064 7 Li s + 6 10.741465 1 Li s 94 10.501264 6 Li s + 88 -3.979996 5 Li dzz 141 -3.993886 7 Li dxx + 144 -3.862288 7 Li dyy 146 -3.852486 7 Li dzz + 83 -3.831286 5 Li dxx 86 -3.846549 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.506741D+00 + MO Center= -5.6D-01, -2.5D-01, -5.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.420616 5 Li s 123 -14.447169 7 Li s + 88 -4.852812 5 Li dzz 141 4.861071 7 Li dxx + 83 -4.701848 5 Li dxx 86 -4.692246 5 Li dyy + 144 4.697346 7 Li dyy 146 4.713033 7 Li dzz + 77 -2.518868 5 Li dxx 140 2.520548 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.534371D+00 + MO Center= 5.6D-01, -1.0D+00, 5.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.160451 6 Li s 65 -8.663979 5 Li s + 123 -8.582443 7 Li s 112 -6.819882 6 Li dxx + 117 -6.805867 6 Li dzz 115 -6.203435 6 Li dyy + 109 -3.527733 6 Li dyy 90 -3.357875 6 Li s + 88 3.079298 5 Li dzz 106 -3.046553 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.597682D+00 + MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.778787 1 Li s 24 -7.416853 1 Li dxx + 29 -7.421771 1 Li dzz 27 -6.832980 1 Li dyy + 65 -6.490910 5 Li s 123 -6.474308 7 Li s + 94 -5.299324 6 Li s 21 -3.688135 1 Li dyy + 2 -3.631350 1 Li s 18 -3.395383 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.229277D+00 + MO Center= 4.8D-01, 3.3D+00, 4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.993933 1 Li s 73 -1.614059 5 Li s + 131 -1.618236 7 Li s 148 1.567001 8 H s + 41 1.316773 3 H s 147 -1.152080 8 H s + 149 -1.098114 8 H s 40 -1.081707 3 H s + 42 -1.070317 3 H s 102 -0.961865 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.354928D+00 + MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.948594 6 Li s 41 3.756999 3 H s + 148 -3.645238 8 H s 14 -2.544708 1 Li s + 42 -2.186270 3 H s 149 2.091109 8 H s + 43 1.706324 3 H s 150 -1.655109 8 H s + 40 -1.132943 3 H s 147 1.054180 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.376845D+00 + MO Center= 1.6D-01, -1.3D+00, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.088453 4 H s 32 3.046782 2 H s + 51 -2.019805 4 H s 31 -1.992802 2 H s + 53 -1.762209 4 H s 33 -1.743912 2 H s + 98 1.356737 6 Li s 50 1.175958 4 H s + 30 1.160077 2 H s 69 0.719512 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.397176D+00 + MO Center= 1.5D-01, -1.3D+00, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.342128 2 H s 52 -3.294562 4 H s + 31 -2.030260 2 H s 51 2.002001 4 H s + 33 -1.241356 2 H s 53 1.223646 4 H s + 30 1.175526 2 H s 50 -1.159447 4 H s + 95 0.719136 6 Li px 97 -0.719085 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.236069D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.600524 1 Li s 148 0.576169 8 H s + 41 0.568675 3 H s 44 0.520030 3 H px + 46 0.519095 3 H pz 151 -0.518493 8 H px + 153 -0.517736 8 H pz 47 -0.392723 3 H px + 49 -0.392048 3 H pz 154 0.385219 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.531872D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596211 8 H px 153 -0.596916 8 H pz + 44 0.584221 3 H px 46 -0.585126 3 H pz + 127 -0.462861 7 Li s 69 0.456458 5 Li s + 73 -0.335367 5 Li s 131 0.335027 7 Li s + 154 -0.293209 8 H px 156 0.293598 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.551652D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.835433 3 H py 152 0.836734 8 H py + 98 -0.742365 6 Li s 6 -0.456477 1 Li s + 14 0.431725 1 Li s 48 -0.420930 3 H py + 155 -0.422551 8 H py 102 0.403481 6 Li s + 33 0.397453 2 H s 53 0.398571 4 H s + + Vector 144 Occ=0.000000D+00 E= 3.729170D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.963512 2 H s 52 -0.964683 4 H s + 35 -0.824893 2 H py 55 0.825409 4 H py + 38 0.547876 2 H py 58 -0.548157 4 H py + 97 -0.313249 6 Li pz 95 0.307405 6 Li px + 68 0.303800 5 Li pz 124 -0.302126 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.751451D+00 + MO Center= 1.5D-01, -1.3D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.841559 2 H py 55 -0.837540 4 H py + 32 0.818443 2 H s 52 0.811013 4 H s + 94 -0.593485 6 Li s 38 0.571233 2 H py + 58 0.568386 4 H py 95 0.444956 6 Li px + 97 0.435463 6 Li pz 65 -0.427132 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.827344D+00 + MO Center= 9.4D-02, -1.2D+00, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.529012 1 Li s 14 -1.000911 1 Li s + 36 -0.848306 2 H pz 54 -0.840368 4 H px + 32 -0.647124 2 H s 39 0.643445 2 H pz + 65 0.642822 5 Li s 52 -0.638246 4 H s + 57 0.637326 4 H px 123 0.638186 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.835101D+00 + MO Center= 1.6D-01, -1.0D+00, 1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.927140 4 H s 32 0.917278 2 H s + 54 -0.873863 4 H px 36 0.863817 2 H pz + 9 -0.779834 1 Li pz 7 0.774714 1 Li px + 57 0.667222 4 H px 39 -0.659546 2 H pz + 24 0.366420 1 Li dxx 29 -0.367159 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.839014D+00 + MO Center= 4.4D-01, 3.1D+00, 4.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.630706 3 H px 46 -0.631212 3 H pz + 151 -0.620378 8 H px 153 0.620925 8 H pz + 47 -0.459444 3 H px 49 0.459855 3 H pz + 154 0.453348 8 H px 156 -0.453715 8 H pz + 32 -0.287122 2 H s 52 0.287552 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.846511D+00 + MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.904590 3 H py 152 -0.896076 8 H py + 48 -0.666992 3 H py 155 0.662008 8 H py + 98 0.640242 6 Li s 10 -0.407078 1 Li s + 6 -0.394106 1 Li s 14 0.360465 1 Li s + 102 -0.288847 6 Li s 7 -0.189902 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.973587D+00 + MO Center= 9.6D-01, -1.3D+00, -7.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.319108 5 Li s 56 -1.145585 4 H pz + 59 1.022632 4 H pz 94 -0.940173 6 Li s + 123 -0.621745 7 Li s 34 0.416182 2 H px + 55 0.394431 4 H py 37 -0.374867 2 H px + 97 0.373666 6 Li pz 58 -0.352906 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.974367D+00 + MO Center= -6.6D-01, -1.3D+00, 1.0D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.877075 6 Li s 123 -1.192301 7 Li s + 34 1.121950 2 H px 37 -1.000637 2 H px + 115 -0.518810 6 Li dyy 14 0.483483 1 Li s + 6 0.460711 1 Li s 117 -0.431118 6 Li dzz + 98 -0.406499 6 Li s 95 -0.393079 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.304122D+00 + MO Center= -2.0D-01, -7.2D-01, -2.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.752488 5 Li s 123 2.741892 7 Li s + 94 2.676911 6 Li s 6 -1.789842 1 Li s + 60 -0.877716 5 Li s 118 -0.874407 7 Li s + 89 -0.852882 6 Li s 83 -0.700682 5 Li dxx + 86 -0.696706 5 Li dyy 88 -0.697002 5 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.337467D+00 + MO Center= -6.3D-01, -2.1D-01, -6.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.393088 5 Li s 123 -3.399456 7 Li s + 60 -1.135145 5 Li s 118 1.136843 7 Li s + 73 1.080564 5 Li s 131 -1.078781 7 Li s + 141 0.896818 7 Li dxx 86 -0.890823 5 Li dyy + 88 -0.894704 5 Li dzz 144 0.892736 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.382180D+00 + MO Center= -2.2D-01, -9.8D-01, -2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.419066 1 Li s 94 -1.913892 6 Li s + 65 1.841801 5 Li s 123 1.841240 7 Li s + 14 1.169811 1 Li s 102 -1.013402 6 Li s + 89 0.880069 6 Li s 1 -0.863027 1 Li s + 90 -0.782052 6 Li s 60 -0.728070 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.412379D+00 + MO Center= -1.3D-01, -1.5D+00, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.578293 1 Li s 94 2.676944 6 Li s + 1 -1.210123 1 Li s 14 1.050545 1 Li s + 89 -1.023402 6 Li s 2 0.947493 1 Li s + 24 -0.929404 1 Li dxx 29 -0.928711 1 Li dzz + 27 -0.923322 1 Li dyy 90 0.845098 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.040479D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.743064 3 H s 148 -1.744301 8 H s + 102 -1.223388 6 Li s 47 0.967949 3 H px + 49 0.966364 3 H pz 154 0.967617 8 H px + 156 0.966046 8 H pz 14 0.874263 1 Li s + 44 -0.839836 3 H px 46 -0.838459 3 H pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782231D+00 + MO Center= -2.7D+00, -1.8D-01, 1.4D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586835 7 Li s 119 0.437348 7 Li s + 123 0.077226 7 Li s 73 0.038129 5 Li s + 131 -0.035164 7 Li s 141 -0.033597 7 Li dxx + 146 -0.033629 7 Li dzz 144 -0.032654 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782114D+00 + MO Center= 1.4D+00, -1.6D-01, -2.7D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586832 5 Li s 61 0.437363 5 Li s + 65 0.077079 5 Li s 131 0.039053 7 Li s + 73 -0.036137 5 Li s 83 -0.033519 5 Li dxx + 88 -0.033583 5 Li dzz 86 -0.032641 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.768586D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587204 6 Li s 90 0.435537 6 Li s + 94 0.084688 6 Li s 112 -0.039736 6 Li dxx + 117 -0.039653 6 Li dzz 115 -0.035359 6 Li dyy + 102 -0.027553 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752406D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587223 1 Li s 2 0.433697 1 Li s + 6 0.096960 1 Li s 14 -0.053057 1 Li s + 24 -0.045683 1 Li dxx 29 -0.045740 1 Li dzz + 10 0.044004 1 Li s 27 -0.041801 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.619341D-01 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246121 3 H s 148 0.244822 8 H s + 42 0.192442 3 H s 149 0.189523 8 H s + 40 0.182974 3 H s 147 0.182758 8 H s + 14 -0.144057 1 Li s 73 0.066344 5 Li s + 131 0.066452 7 Li s 10 -0.051077 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.871933D-01 + MO Center= 9.8D-02, -1.3D+00, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.291091 2 H s 52 0.289529 4 H s + 94 0.192612 6 Li s 6 0.185443 1 Li s + 31 0.168190 2 H s 51 0.167404 4 H s + 65 0.122363 5 Li s 98 0.122221 6 Li s + 123 0.122735 7 Li s 30 0.115310 2 H s + + Vector 7 Occ=1.000000D+00 E=-2.579962D-01 + MO Center= 1.1D-01, -1.2D+00, 9.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.319436 2 H s 52 -0.320311 4 H s + 31 0.188548 2 H s 51 -0.189210 4 H s + 65 -0.162590 5 Li s 123 0.161750 7 Li s + 30 0.124722 2 H s 50 -0.125175 4 H s + 61 0.060067 5 Li s 119 -0.059721 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.595962D-01 + MO Center= -1.0D+00, 2.7D-01, -9.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.441160 7 Li s 65 0.436716 5 Li s + 127 0.401504 7 Li s 69 0.397535 5 Li s + 14 0.256765 1 Li s 102 -0.239542 6 Li s + 98 -0.193270 6 Li s 124 -0.174410 7 Li px + 68 -0.172777 5 Li pz 33 -0.129769 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.557801D-01 + MO Center= -8.3D-01, 3.8D-01, -8.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.439168 5 Li s 73 0.439798 5 Li s + 131 -0.440147 7 Li s 123 -0.435456 7 Li s + 69 0.407625 5 Li s 127 -0.404293 7 Li s + 68 -0.192462 5 Li pz 53 -0.190082 4 H s + 124 0.190535 7 Li px 33 0.188840 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.442167D-01 + MO Center= 1.8D+00, -1.4D+00, 1.8D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.700965 6 Li s 102 0.398469 6 Li s + 94 0.296424 6 Li s 6 -0.189077 1 Li s + 33 -0.180342 2 H s 53 -0.180035 4 H s + 95 0.146084 6 Li px 97 0.143745 6 Li pz + 99 0.134994 6 Li px 101 0.133502 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.296929D-01 + MO Center= -8.0D-01, -2.3D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.109816 1 Li s 10 0.582574 1 Li s + 73 -0.340651 5 Li s 102 -0.341551 6 Li s + 33 -0.338791 2 H s 53 -0.339972 4 H s + 131 -0.338440 7 Li s 98 0.316290 6 Li s + 6 0.231523 1 Li s 12 -0.166468 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.137196D-01 + MO Center= -4.0D-01, -7.0D-01, -4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.899406 1 Li s 102 -0.333943 6 Li s + 70 0.258767 5 Li px 130 0.258802 7 Li pz + 73 -0.245945 5 Li s 131 -0.242157 7 Li s + 100 -0.226471 6 Li py 129 -0.184328 7 Li py + 71 -0.183225 5 Li py 99 -0.170398 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.072584D-01 + MO Center= -1.3D-01, -3.3D-01, -1.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.374784 5 Li s 131 -1.373879 7 Li s + 33 0.561958 2 H s 53 -0.561219 4 H s + 17 0.453178 1 Li pz 15 -0.445812 1 Li px + 128 -0.321589 7 Li px 72 0.318829 5 Li pz + 101 -0.304380 6 Li pz 99 0.298413 6 Li px + + Vector 14 Occ=0.000000D+00 E=-9.892852D-02 + MO Center= -1.1D-01, -1.2D+00, -1.4D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.450177 5 Li py 129 0.449391 7 Li py + 53 -0.432529 4 H s 33 0.429188 2 H s + 131 -0.360020 7 Li s 73 0.355475 5 Li s + 101 -0.341851 6 Li pz 99 0.339089 6 Li px + 70 0.245323 5 Li px 130 -0.242601 7 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.827916D-02 + MO Center= 6.4D-01, -3.4D-01, 6.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.116276 6 Li s 14 -1.462432 1 Li s + 43 -0.919569 3 H s 150 0.826305 8 H s + 100 0.718521 6 Li py 103 -0.344130 6 Li px + 105 -0.335190 6 Li pz 104 0.326877 6 Li py + 10 0.284326 1 Li s 15 -0.260419 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.797286D-02 + MO Center= -2.2D-01, -1.5D-01, -2.1D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.696483 6 Li s 14 -1.476787 1 Li s + 12 -0.536489 1 Li py 33 -0.429840 2 H s + 53 -0.429749 4 H s 103 -0.401467 6 Li px + 105 -0.394390 6 Li pz 72 0.383784 5 Li pz + 128 0.383009 7 Li px 129 0.340644 7 Li py + + Vector 17 Occ=0.000000D+00 E=-7.392003D-02 + MO Center= 4.8D-01, -1.0D+00, 4.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.127031 5 Li s 131 -1.105033 7 Li s + 33 1.094204 2 H s 53 -1.099004 4 H s + 101 -0.859747 6 Li pz 99 0.849669 6 Li px + 130 0.482635 7 Li pz 70 -0.477436 5 Li px + 134 0.393839 7 Li pz 74 -0.386984 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.340535D-02 + MO Center= 4.3D-01, -4.8D-01, 4.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.268550 6 Li s 73 -1.626030 5 Li s + 131 -1.630590 7 Li s 150 1.403720 8 H s + 43 -1.146330 3 H s 10 1.115021 1 Li s + 69 -1.009256 5 Li s 127 -1.011161 7 Li s + 104 0.710653 6 Li py 128 -0.711063 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.050947D-02 + MO Center= 5.4D-01, 2.0D+00, 5.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.437301 1 Li s 73 -3.950768 5 Li s + 131 -3.944785 7 Li s 102 -3.624903 6 Li s + 16 0.957085 1 Li py 10 0.937954 1 Li s + 134 0.802999 7 Li pz 98 0.798407 6 Li s + 74 0.793594 5 Li px 15 0.685302 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.547543D-02 + MO Center= 2.6D-01, 2.2D-03, 2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.309909 6 Li s 73 -4.556013 5 Li s + 131 -4.531261 7 Li s 43 -1.816344 3 H s + 150 1.452797 8 H s 103 -1.318560 6 Li px + 105 -1.316184 6 Li pz 98 1.218832 6 Li s + 76 -0.970187 5 Li pz 132 -0.949087 7 Li px + + Vector 21 Occ=0.000000D+00 E=-6.223155D-02 + MO Center= -8.4D-01, -3.0D+00, -8.4D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.894860 1 Li s 102 -2.858189 6 Li s + 10 -1.506980 1 Li s 15 1.079976 1 Li px + 33 -1.055127 2 H s 53 -1.055616 4 H s + 17 1.043262 1 Li pz 98 0.825900 6 Li s + 100 0.562231 6 Li py 130 -0.522988 7 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.088176D-02 + MO Center= 4.2D-01, 2.6D-01, 4.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.230823 7 Li s 73 3.091793 5 Li s + 103 -1.324196 6 Li px 105 1.306057 6 Li pz + 132 -1.260866 7 Li px 76 1.232026 5 Li pz + 101 0.989523 6 Li pz 99 -0.980166 6 Li px + 17 -0.795483 1 Li pz 128 -0.763199 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.266320D-02 + MO Center= 2.8D-01, -4.8D-03, 2.6D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.795395 1 Li s 73 -4.169507 5 Li s + 131 -4.140487 7 Li s 102 -3.693123 6 Li s + 10 2.687818 1 Li s 16 1.311392 1 Li py + 134 1.241063 7 Li pz 74 1.228936 5 Li px + 103 1.155034 6 Li px 105 1.142767 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.227768D-02 + MO Center= 1.1D+00, -5.9D-01, 1.0D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -11.623110 6 Li s 14 10.610425 1 Li s + 98 -3.200169 6 Li s 103 2.439405 6 Li px + 10 2.393426 1 Li s 105 2.399885 6 Li pz + 15 2.059461 1 Li px 17 2.016997 1 Li pz + 43 1.616659 3 H s 150 -1.575030 8 H s + + Vector 25 Occ=0.000000D+00 E=-5.094105D-02 + MO Center= -1.6D+00, 9.7D-01, -1.5D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -0.872061 7 Li px 76 0.858517 5 Li pz + 128 -0.766205 7 Li px 17 -0.758560 1 Li pz + 72 0.761917 5 Li pz 15 0.707591 1 Li px + 69 0.639434 5 Li s 127 -0.641211 7 Li s + 53 -0.612924 4 H s 33 0.595941 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.656739D-02 + MO Center= -1.7D+00, -1.7D+00, -1.6D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.887188 1 Li s 102 -7.537663 6 Li s + 10 2.630448 1 Li s 15 1.893370 1 Li px + 17 1.821914 1 Li pz 73 -1.193204 5 Li s + 131 -1.116734 7 Li s 16 1.051503 1 Li py + 11 0.997748 1 Li px 13 0.979570 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.584223D-02 + MO Center= -1.2D+00, -2.3D+00, -1.2D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.402036 5 Li s 131 -4.404417 7 Li s + 17 2.855895 1 Li pz 15 -2.778443 1 Li px + 103 0.704877 6 Li px 105 -0.704356 6 Li pz + 76 0.496946 5 Li pz 132 -0.492925 7 Li px + 134 0.454075 7 Li pz 74 -0.435128 5 Li px + + Vector 28 Occ=0.000000D+00 E=-4.111012D-02 + MO Center= 5.3D-01, -1.5D+00, 4.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.750996 1 Li pz 15 1.704155 1 Li px + 133 -1.166064 7 Li py 75 1.142588 5 Li py + 103 -1.094485 6 Li px 105 1.056605 6 Li pz + 132 -0.957235 7 Li px 76 0.938587 5 Li pz + 127 0.562515 7 Li s 69 -0.558689 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.994086D-02 + MO Center= 1.9D-01, -1.4D+00, 1.7D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.871933 1 Li s 131 -7.131898 7 Li s + 73 -7.063587 5 Li s 16 3.456580 1 Li py + 102 1.909153 6 Li s 104 1.841747 6 Li py + 10 -1.477861 1 Li s 76 -1.145400 5 Li pz + 132 -1.110903 7 Li px 150 -0.922283 8 H s + + Vector 30 Occ=0.000000D+00 E=-3.811220D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.741891 1 Li s 73 -9.935041 5 Li s + 131 -9.882770 7 Li s 102 6.581165 6 Li s + 16 3.764378 1 Li py 76 -2.283004 5 Li pz + 132 -2.268545 7 Li px 15 1.510153 1 Li px + 17 1.481554 1 Li pz 103 -1.108837 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.209696D-02 + MO Center= -1.2D-01, -2.0D+00, -1.3D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.739188 5 Li s 131 -32.706139 7 Li s + 17 11.607157 1 Li pz 15 -11.463701 1 Li px + 75 -4.710119 5 Li py 133 4.675796 7 Li py + 134 4.587432 7 Li pz 74 -4.523873 5 Li px + 69 3.842115 5 Li s 127 -3.841820 7 Li s + + Vector 32 Occ=0.000000D+00 E=-3.068637D-02 + MO Center= 7.0D-01, -1.2D+00, 7.0D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.261786 1 Li s 73 -22.402512 5 Li s + 131 -22.461120 7 Li s 102 5.346226 6 Li s + 76 -4.719105 5 Li pz 132 -4.686173 7 Li px + 134 3.158318 7 Li pz 15 3.033937 1 Li px + 74 3.048847 5 Li px 104 3.044621 6 Li py + + Vector 33 Occ=0.000000D+00 E=-2.798370D-02 + MO Center= -1.3D+00, -6.8D-01, -1.3D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.325485 1 Li s 73 -11.526442 5 Li s + 131 -11.553655 7 Li s 16 4.578620 1 Li py + 102 -4.506699 6 Li s 74 3.753521 5 Li px + 134 3.752208 7 Li pz 104 -1.719297 6 Li py + 98 1.374123 6 Li s 75 1.360632 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.568231D-02 + MO Center= 3.1D-01, -6.3D-01, 3.1D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -4.118797 6 Li pz 103 4.031687 6 Li px + 74 -3.329718 5 Li px 134 3.316588 7 Li pz + 15 -3.122497 1 Li px 17 3.134335 1 Li pz + 73 2.359107 5 Li s 131 -2.263078 7 Li s + 132 1.037895 7 Li px 69 0.997664 5 Li s + + Vector 35 Occ=0.000000D+00 E=-2.293009D-02 + MO Center= 1.8D+00, -1.5D+00, 1.7D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -47.099648 6 Li s 14 46.772964 1 Li s + 103 8.843252 6 Li px 105 8.690781 6 Li pz + 15 7.591437 1 Li px 17 7.574939 1 Li pz + 98 2.311803 6 Li s 10 -2.277806 1 Li s + 150 1.670651 8 H s 43 -1.456884 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.180092D-02 + MO Center= -1.5D+00, 5.3D-01, -1.5D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.472502 5 Li s 131 -16.269855 7 Li s + 76 5.060524 5 Li pz 132 -5.007271 7 Li px + 105 2.680408 6 Li pz 103 -2.579636 6 Li px + 33 -2.450094 2 H s 53 2.422404 4 H s + 134 2.008975 7 Li pz 74 -1.960563 5 Li px + + Vector 37 Occ=0.000000D+00 E=-1.984549D-02 + MO Center= -7.8D-01, -4.2D-01, -7.6D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.190158 1 Li s 102 -9.896440 6 Li s + 10 7.442286 1 Li s 73 -5.533501 5 Li s + 131 -5.451482 7 Li s 69 -4.552790 5 Li s + 127 -4.567188 7 Li s 15 3.659285 1 Li px + 17 3.582753 1 Li pz 12 2.824050 1 Li py + + Vector 38 Occ=0.000000D+00 E=-1.684773D-02 + MO Center= -3.7D-01, 1.0D+00, -4.0D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 23.603073 5 Li s 131 -23.654322 7 Li s + 17 10.387141 1 Li pz 15 -10.187545 1 Li px + 69 -4.989319 5 Li s 127 4.957341 7 Li s + 134 4.273523 7 Li pz 74 -4.197841 5 Li px + 75 -4.161957 5 Li py 133 4.125366 7 Li py + + Vector 39 Occ=0.000000D+00 E=-1.596389D-02 + MO Center= -9.2D-01, -6.0D-01, -9.1D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.942652 1 Li s 73 -11.637367 5 Li s + 131 -11.667042 7 Li s 102 -8.087811 6 Li s + 98 -5.562967 6 Li s 33 4.422904 2 H s + 53 4.414567 4 H s 16 4.077778 1 Li py + 15 3.825468 1 Li px 17 3.735336 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.342945D-02 + MO Center= 2.0D-01, -2.1D-01, 2.0D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.788243 1 Li s 102 -31.856713 6 Li s + 10 8.609347 1 Li s 98 -7.373446 6 Li s + 103 4.934137 6 Li px 105 4.879127 6 Li pz + 73 -4.622076 5 Li s 131 -4.581871 7 Li s + 16 4.039963 1 Li py 15 3.354159 1 Li px + + Vector 41 Occ=0.000000D+00 E=-1.209516D-02 + MO Center= -7.7D-01, 4.2D-01, -7.5D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.923899 1 Li s 73 -16.595077 5 Li s + 131 -16.495050 7 Li s 102 14.349017 6 Li s + 16 4.558696 1 Li py 134 3.056928 7 Li pz + 74 3.021260 5 Li px 76 -2.900562 5 Li pz + 132 -2.843728 7 Li px 43 2.391981 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.789687D-03 + MO Center= -2.9D-01, -1.0D+00, -2.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.835013 1 Li s 73 -10.923074 5 Li s + 131 -10.677088 7 Li s 10 7.040768 1 Li s + 69 -5.363388 5 Li s 127 -5.363294 7 Li s + 102 5.023740 6 Li s 98 -4.737536 6 Li s + 16 3.730903 1 Li py 12 2.259648 1 Li py + + Vector 43 Occ=0.000000D+00 E= 4.115777D-03 + MO Center= -5.3D-01, -2.2D+00, -6.0D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.495964 7 Li s 73 16.330484 5 Li s + 17 7.636401 1 Li pz 15 -7.454363 1 Li px + 53 2.133657 4 H s 134 2.142490 7 Li pz + 74 -2.080669 5 Li px 33 -2.066455 2 H s + 75 -2.074369 5 Li py 133 2.065546 7 Li py + + Vector 44 Occ=0.000000D+00 E= 4.617520D-03 + MO Center= -4.0D-01, 1.0D+00, -3.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.115375 6 Li s 14 -3.210651 1 Li s + 10 -3.011435 1 Li s 69 2.993308 5 Li s + 127 2.997222 7 Li s 98 2.857873 6 Li s + 131 -1.455484 7 Li s 15 -1.362263 1 Li px + 17 -1.122985 1 Li pz 99 -1.114225 6 Li px + + Vector 45 Occ=0.000000D+00 E= 7.881673D-03 + MO Center= -7.1D-01, -1.3D+00, -7.1D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.880353 5 Li s 131 -13.845876 7 Li s + 33 -4.472227 2 H s 53 4.444458 4 H s + 17 4.399502 1 Li pz 15 -4.294047 1 Li px + 75 -2.468972 5 Li py 133 2.457802 7 Li py + 134 1.521225 7 Li pz 74 -1.487381 5 Li px + + Vector 46 Occ=0.000000D+00 E= 9.775713D-03 + MO Center= -2.6D-01, -2.8D-01, -2.5D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.891532 1 Li s 73 -13.510429 5 Li s + 131 -13.127988 7 Li s 102 -5.153922 6 Li s + 15 3.172436 1 Li px 76 -3.074058 5 Li pz + 17 3.030835 1 Li pz 132 -2.992320 7 Li px + 74 2.063635 5 Li px 134 2.073780 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.451859D-02 + MO Center= -5.2D-01, -2.8D-01, -5.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.198402 7 Li s 73 12.940681 5 Li s + 33 -3.787644 2 H s 53 3.781670 4 H s + 17 2.601716 1 Li pz 15 -2.573360 1 Li px + 132 -2.472680 7 Li px 76 2.432221 5 Li pz + 127 2.369133 7 Li s 69 -2.318083 5 Li s + + Vector 48 Occ=0.000000D+00 E= 1.810128D-02 + MO Center= 5.4D-01, -1.5D+00, 5.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.908383 6 Li s 131 -12.373673 7 Li s + 73 -12.292792 5 Li s 98 -8.829755 6 Li s + 14 3.789370 1 Li s 103 -3.335678 6 Li px + 105 -3.265197 6 Li pz 76 -3.046269 5 Li pz + 132 -3.051305 7 Li px 16 2.694739 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.345787D-02 + MO Center= -9.7D-01, -1.1D+00, -9.7D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.398525 6 Li s 14 -11.814537 1 Li s + 98 -5.359224 6 Li s 10 3.773378 1 Li s + 73 -3.607305 5 Li s 15 -3.558942 1 Li px + 17 -3.550539 1 Li pz 131 -3.517694 7 Li s + 103 -3.317312 6 Li px 105 -3.262243 6 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.764644D-02 + MO Center= -7.3D-01, -5.3D-01, -7.0D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.707569 5 Li s 131 -28.768264 7 Li s + 17 9.294076 1 Li pz 15 -9.137834 1 Li px + 134 4.400770 7 Li pz 74 -4.311432 5 Li px + 33 3.963158 2 H s 53 -3.931289 4 H s + 75 -3.663940 5 Li py 133 3.637984 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.920721D-02 + MO Center= 1.3D-01, -6.8D-01, 1.3D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.025700 5 Li s 131 -13.016723 7 Li s + 69 -3.260146 5 Li s 127 3.242240 7 Li s + 105 3.161422 6 Li pz 103 -3.108033 6 Li px + 76 2.919834 5 Li pz 132 -2.925174 7 Li px + 17 2.355303 1 Li pz 15 -2.315505 1 Li px + + Vector 52 Occ=0.000000D+00 E= 3.269653D-02 + MO Center= -5.4D-02, -1.7D+00, -5.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.573148 1 Li s 102 -16.856391 6 Li s + 73 -12.524672 5 Li s 131 -12.511523 7 Li s + 33 4.912160 2 H s 53 4.889137 4 H s + 15 3.870499 1 Li px 17 3.822567 1 Li pz + 98 -3.710096 6 Li s 16 3.223574 1 Li py + + Vector 53 Occ=0.000000D+00 E= 3.453981D-02 + MO Center= -7.4D-02, -2.5D-01, -8.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.778727 1 Li s 98 6.241464 6 Li s + 102 -5.057046 6 Li s 73 -4.806929 5 Li s + 131 -4.593325 7 Li s 69 -4.132285 5 Li s + 127 -4.139969 7 Li s 43 2.565943 3 H s + 100 2.445628 6 Li py 16 2.143781 1 Li py + + Vector 54 Occ=0.000000D+00 E= 4.766003D-02 + MO Center= -8.7D-01, -1.7D+00, -8.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.822327 1 Li s 73 -14.352003 5 Li s + 131 -14.313297 7 Li s 10 -13.804723 1 Li s + 102 -8.829006 6 Li s 69 4.292345 5 Li s + 127 4.291595 7 Li s 98 4.210476 6 Li s + 16 4.143111 1 Li py 33 -3.353723 2 H s + + Vector 55 Occ=0.000000D+00 E= 6.022622D-02 + MO Center= -9.0D-01, -1.0D+00, -8.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.009321 6 Li s 98 -4.902095 6 Li s + 131 -4.415379 7 Li s 73 -4.269444 5 Li s + 14 2.941565 1 Li s 10 -2.752383 1 Li s + 12 -2.623255 1 Li py 127 2.615046 7 Li s + 69 2.537789 5 Li s 16 2.144971 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.654104D-02 + MO Center= 1.6D-01, -4.1D-01, 1.4D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.666422 5 Li s 131 -9.564681 7 Li s + 33 -4.711943 2 H s 53 4.716797 4 H s + 69 -4.562603 5 Li s 127 4.494126 7 Li s + 17 2.545577 1 Li pz 15 -2.496636 1 Li px + 134 1.880874 7 Li pz 74 -1.869393 5 Li px + + Vector 57 Occ=0.000000D+00 E= 7.510979D-02 + MO Center= -5.2D-01, -1.1D+00, -5.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.150352 2 H s 53 8.135690 4 H s + 10 -6.387435 1 Li s 14 -4.682424 1 Li s + 102 3.680448 6 Li s 98 -2.170336 6 Li s + 11 -2.104900 1 Li px 13 -2.040911 1 Li pz + 12 -1.420468 1 Li py 94 -1.196139 6 Li s + + Vector 58 Occ=0.000000D+00 E= 7.670036D-02 + MO Center= 3.5D-01, 2.9D+00, 3.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.346308 6 Li s 14 -19.173585 1 Li s + 43 5.577498 3 H s 150 -5.521655 8 H s + 103 -3.483666 6 Li px 98 3.419574 6 Li s + 105 -3.435229 6 Li pz 42 -2.719940 3 H s + 149 2.664035 8 H s 17 -2.615875 1 Li pz + + Vector 59 Occ=0.000000D+00 E= 7.799006D-02 + MO Center= -6.8D-01, -1.3D+00, -6.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.808152 5 Li s 127 -4.813929 7 Li s + 73 -4.298299 5 Li s 131 4.284563 7 Li s + 13 3.708341 1 Li pz 11 -3.587146 1 Li px + 15 2.634053 1 Li px 17 -2.598076 1 Li pz + 130 1.818103 7 Li pz 70 -1.785594 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.827645D-02 + MO Center= 1.8D-01, -8.2D-01, 1.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.252722 1 Li s 98 -6.592437 6 Li s + 131 -4.915373 7 Li s 73 -4.889684 5 Li s + 10 4.724790 1 Li s 33 4.025112 2 H s + 53 4.032712 4 H s 69 -3.442306 5 Li s + 127 -3.402381 7 Li s 99 1.862651 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.199786D-01 + MO Center= -6.0D-01, -3.5D-01, -5.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.705667 2 H s 53 -1.707143 4 H s + 52 0.877721 4 H s 32 -0.871325 2 H s + 13 -0.741938 1 Li pz 11 0.731586 1 Li px + 83 0.616077 5 Li dxx 146 -0.609879 7 Li dzz + 142 0.446298 7 Li dxy 87 -0.434487 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.205740D-01 + MO Center= -2.4D-01, -7.5D-01, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.115932 1 Li s 98 -2.111480 6 Li s + 14 1.765333 1 Li s 131 -1.532591 7 Li s + 73 -1.514500 5 Li s 53 -1.307612 4 H s + 33 -1.258230 2 H s 102 1.187628 6 Li s + 94 0.994534 6 Li s 99 0.911788 6 Li px + + Vector 63 Occ=0.000000D+00 E= 1.273455D-01 + MO Center= -8.3D-02, -7.8D-01, -1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.828903 2 H s 53 -3.757474 4 H s + 13 -1.301864 1 Li pz 11 1.280140 1 Li px + 32 -0.715368 2 H s 52 0.718365 4 H s + 17 0.645071 1 Li pz 15 -0.619086 1 Li px + 86 0.573276 5 Li dyy 144 -0.569197 7 Li dyy + + Vector 64 Occ=0.000000D+00 E= 1.336140D-01 + MO Center= -5.0D-01, -7.0D-01, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.705678 1 Li s 98 -3.933212 6 Li s + 69 -2.743390 5 Li s 127 -2.744161 7 Li s + 53 2.293057 4 H s 33 2.252585 2 H s + 14 2.012531 1 Li s 12 1.275815 1 Li py + 99 1.198528 6 Li px 101 1.184729 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.579452D-01 + MO Center= -6.1D-01, -3.9D-01, -6.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.971162 7 Li s 73 2.953628 5 Li s + 53 2.690622 4 H s 33 -2.642334 2 H s + 17 1.235337 1 Li pz 15 -1.219428 1 Li px + 85 -0.939697 5 Li dxz 143 0.934136 7 Li dxz + 86 -0.621110 5 Li dyy 144 0.609670 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.606850D-01 + MO Center= -3.2D-01, -6.6D-01, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.555354 1 Li s 98 -2.912286 6 Li s + 33 2.576443 2 H s 53 2.485911 4 H s + 102 2.105015 6 Li s 69 -1.814158 5 Li s + 127 -1.821366 7 Li s 73 -1.714928 5 Li s + 131 -1.631145 7 Li s 14 1.515603 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.694903D-01 + MO Center= 3.9D-02, -8.5D-01, 4.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.003342 2 H s 53 -0.998558 4 H s + 142 0.897902 7 Li dxy 87 -0.889044 5 Li dyz + 32 0.852586 2 H s 52 -0.851813 4 H s + 116 -0.842509 6 Li dyz 113 0.829762 6 Li dxy + 84 -0.711513 5 Li dxy 145 0.698063 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.978366D-01 + MO Center= -1.2D-01, -6.1D-01, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.187842 6 Li s 10 2.176317 1 Li s + 98 -1.490165 6 Li s 73 -1.372070 5 Li s + 131 -1.371184 7 Li s 87 -1.038265 5 Li dyz + 142 -1.036897 7 Li dxy 11 0.606545 1 Li px + 115 0.607579 6 Li dyy 13 0.596264 1 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.070992D-01 + MO Center= 1.6D-01, -1.2D+00, 1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.700832 1 Li s 33 3.343392 2 H s + 53 3.282624 4 H s 10 2.904971 1 Li s + 69 -2.563180 5 Li s 127 -2.556572 7 Li s + 98 -2.254846 6 Li s 73 -1.948847 5 Li s + 131 -1.901674 7 Li s 114 1.576704 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.107266D-01 + MO Center= -4.4D-01, -1.1D+00, -4.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.966064 4 H s 33 2.910969 2 H s + 131 2.043398 7 Li s 73 -2.027321 5 Li s + 9 -1.258992 1 Li pz 17 -1.262394 1 Li pz + 7 1.240501 1 Li px 15 1.242067 1 Li px + 145 1.095987 7 Li dyz 84 -1.089130 5 Li dxy + + Vector 71 Occ=0.000000D+00 E= 2.227499D-01 + MO Center= 1.4D-02, -1.1D+00, 2.2D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.691525 6 Li s 10 2.664177 1 Li s + 69 -2.444075 5 Li s 127 -2.439920 7 Li s + 102 -2.085910 6 Li s 131 1.547551 7 Li s + 73 1.539350 5 Li s 33 -1.356305 2 H s + 53 -1.347536 4 H s 99 -1.256979 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.423422D-01 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.533735 1 Li s 98 -5.569973 6 Li s + 33 4.500069 2 H s 53 4.511866 4 H s + 102 -2.390372 6 Li s 131 -1.897996 7 Li s + 73 -1.846872 5 Li s 6 -1.723587 1 Li s + 99 1.432034 6 Li px 101 1.408493 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.449832D-01 + MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.469813 2 H s 53 -2.397367 4 H s + 32 2.134568 2 H s 52 -2.118483 4 H s + 127 -2.074490 7 Li s 69 2.062853 5 Li s + 73 -2.066004 5 Li s 131 2.046374 7 Li s + 24 1.174660 1 Li dxx 29 -1.178683 1 Li dzz + + Vector 74 Occ=0.000000D+00 E= 2.544883D-01 + MO Center= -4.6D-01, -8.6D-01, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.863581 7 Li s 69 1.851279 5 Li s + 53 -1.218434 4 H s 33 1.206520 2 H s + 73 -1.194913 5 Li s 131 1.196816 7 Li s + 24 -0.895117 1 Li dxx 29 0.895091 1 Li dzz + 128 -0.843392 7 Li px 72 0.836274 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.760857D-01 + MO Center= -5.2D-02, -8.8D-01, -6.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.646569 1 Li s 131 -4.287947 7 Li s + 73 -4.253719 5 Li s 32 4.155138 2 H s + 52 4.142009 4 H s 33 3.754998 2 H s + 53 3.761609 4 H s 94 -3.313366 6 Li s + 10 -3.287417 1 Li s 65 -2.075731 5 Li s + + Vector 76 Occ=0.000000D+00 E= 2.846206D-01 + MO Center= -5.4D-01, -1.0D+00, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.259309 1 Li s 102 -5.932113 6 Li s + 33 -2.753570 2 H s 53 -2.734665 4 H s + 73 -2.292316 5 Li s 131 -2.299891 7 Li s + 10 1.992225 1 Li s 94 1.595127 6 Li s + 98 1.561746 6 Li s 95 -1.193460 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.033152D-01 + MO Center= -2.1D-01, -7.8D-01, -2.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.655736 5 Li s 131 -8.612303 7 Li s + 32 -4.942992 2 H s 52 4.934673 4 H s + 33 -4.216812 2 H s 53 4.199837 4 H s + 65 -3.037902 5 Li s 123 3.006369 7 Li s + 97 2.673456 6 Li pz 95 -2.647402 6 Li px + + Vector 78 Occ=0.000000D+00 E= 3.052701D-01 + MO Center= -1.3D-02, -7.0D-01, -1.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.182134 1 Li s 10 -7.417737 1 Li s + 102 -6.989032 6 Li s 94 3.787878 6 Li s + 98 3.703826 6 Li s 6 -3.139623 1 Li s + 7 -3.069667 1 Li px 9 -3.020267 1 Li pz + 95 -2.990288 6 Li px 97 -2.924261 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.303880D-01 + MO Center= -3.2D-01, -1.5D-01, -3.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.464414 6 Li s 14 -4.827440 1 Li s + 123 3.006537 7 Li s 65 2.982000 5 Li s + 131 -2.624705 7 Li s 26 2.521609 1 Li dxz + 73 -2.528879 5 Li s 94 -2.414320 6 Li s + 127 2.296723 7 Li s 69 2.272713 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.377400D-01 + MO Center= 2.5D-01, 2.0D+00, 2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.697567 1 Li s 102 -6.287639 6 Li s + 73 -2.502854 5 Li s 131 -2.386640 7 Li s + 98 2.355107 6 Li s 94 2.054720 6 Li s + 6 -1.675219 1 Li s 95 -1.611403 6 Li px + 42 -1.592426 3 H s 97 -1.564763 6 Li pz + + Vector 81 Occ=0.000000D+00 E= 3.437562D-01 + MO Center= -3.5D-01, -2.1D-01, -3.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.627573 5 Li s 131 -9.644222 7 Li s + 9 -2.809570 1 Li pz 7 2.732138 1 Li px + 17 2.731180 1 Li pz 15 -2.676835 1 Li px + 32 2.678305 2 H s 52 -2.678750 4 H s + 53 -2.293598 4 H s 33 2.278670 2 H s + + Vector 82 Occ=0.000000D+00 E= 3.520198D-01 + MO Center= -3.6D-01, -6.8D-01, -3.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.545532 1 Li s 10 -2.961677 1 Li s + 73 -2.950917 5 Li s 131 -2.961290 7 Li s + 6 -2.533700 1 Li s 26 1.327415 1 Li dxz + 33 -1.052302 2 H s 127 1.056957 7 Li s + 53 -1.042185 4 H s 69 1.038494 5 Li s + + Vector 83 Occ=0.000000D+00 E= 3.634459D-01 + MO Center= -6.5D-01, -8.1D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.520004 5 Li s 127 1.504534 7 Li s + 28 -1.474094 1 Li dyz 25 1.457917 1 Li dxy + 33 -1.270479 2 H s 53 1.262449 4 H s + 85 0.966581 5 Li dxz 13 -0.960746 1 Li pz + 11 0.952266 1 Li px 143 -0.952457 7 Li dxz + + Vector 84 Occ=0.000000D+00 E= 3.667910D-01 + MO Center= -6.8D-01, -2.1D-01, -6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.699809 5 Li py 125 0.698948 7 Li py + 69 0.684107 5 Li s 127 -0.666438 7 Li s + 63 0.652733 5 Li py 121 -0.654222 7 Li py + 70 -0.633708 5 Li px 130 0.636538 7 Li pz + 126 -0.589010 7 Li pz 66 0.580404 5 Li px + + Vector 85 Occ=0.000000D+00 E= 3.742166D-01 + MO Center= -2.1D-01, -5.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.113975 1 Li s 102 -3.288891 6 Li s + 73 -1.790381 5 Li s 131 -1.779638 7 Li s + 98 -1.548746 6 Li s 94 -1.490588 6 Li s + 32 1.420916 2 H s 52 1.405943 4 H s + 66 -0.951081 5 Li px 126 -0.936590 7 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.782567D-01 + MO Center= -4.8D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.582987 1 Li s 10 -2.982594 1 Li s + 53 -2.419668 4 H s 33 -2.403591 2 H s + 6 -1.916781 1 Li s 131 -1.715538 7 Li s + 73 -1.688143 5 Li s 102 -1.641648 6 Li s + 98 1.347804 6 Li s 127 1.303686 7 Li s + + Vector 87 Occ=0.000000D+00 E= 3.841667D-01 + MO Center= 5.0D-02, -7.8D-01, -3.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.966983 2 H s 53 -1.891758 4 H s + 9 1.221025 1 Li pz 7 -1.132948 1 Li px + 67 -1.016694 5 Li py 125 1.009868 7 Li py + 66 -0.904409 5 Li px 126 0.899624 7 Li pz + 13 -0.804975 1 Li pz 87 -0.805062 5 Li dyz + + Vector 88 Occ=0.000000D+00 E= 3.876523D-01 + MO Center= -5.7D-01, -1.3D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.260340 1 Li s 73 -3.528156 5 Li s + 131 -3.519483 7 Li s 94 -2.441025 6 Li s + 98 -2.149341 6 Li s 115 1.517854 6 Li dyy + 117 1.346981 6 Li dzz 112 1.311462 6 Li dxx + 16 1.261744 1 Li py 69 1.177463 5 Li s + + Vector 89 Occ=0.000000D+00 E= 4.013525D-01 + MO Center= -1.9D-01, -7.8D-01, -2.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.538212 1 Li px 9 -2.461642 1 Li pz + 131 2.406039 7 Li s 73 -2.112961 5 Li s + 66 1.892586 5 Li px 126 -1.886952 7 Li pz + 146 1.893945 7 Li dzz 83 -1.870674 5 Li dxx + 97 1.685524 6 Li pz 95 -1.607025 6 Li px + + Vector 90 Occ=0.000000D+00 E= 4.033541D-01 + MO Center= -2.3D-01, -9.9D-01, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.923184 1 Li s 73 -3.429382 5 Li s + 131 -3.203441 7 Li s 102 -3.045164 6 Li s + 10 -2.997211 1 Li s 26 -2.522118 1 Li dxz + 6 -2.421685 1 Li s 9 -1.449776 1 Li pz + 7 -1.240921 1 Li px 114 1.096460 6 Li dxz + + Vector 91 Occ=0.000000D+00 E= 4.083663D-01 + MO Center= 6.1D-01, -1.5D+00, 6.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.626415 1 Li s 26 -2.590759 1 Li dxz + 6 -1.789106 1 Li s 95 -1.701952 6 Li px + 131 -1.708091 7 Li s 97 -1.694468 6 Li pz + 73 -1.680245 5 Li s 114 1.562943 6 Li dxz + 96 -1.411844 6 Li py 33 -1.390635 2 H s + + Vector 92 Occ=0.000000D+00 E= 4.243136D-01 + MO Center= -6.4D-01, -1.6D+00, -6.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.486168 1 Li s 73 -2.463093 5 Li s + 131 -2.442566 7 Li s 7 2.385706 1 Li px + 9 2.318468 1 Li pz 26 2.190630 1 Li dxz + 95 2.100298 6 Li px 97 2.051919 6 Li pz + 114 -1.917234 6 Li dxz 8 -1.559920 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.370336D-01 + MO Center= -1.7D-02, -5.7D-01, -2.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.501634 2 H s 9 -3.403810 1 Li pz + 52 -3.390728 4 H s 7 3.325642 1 Li px + 95 2.048201 6 Li px 97 -2.047289 6 Li pz + 69 1.879383 5 Li s 127 -1.870960 7 Li s + 65 1.761335 5 Li s 123 -1.738241 7 Li s + + Vector 94 Occ=0.000000D+00 E= 4.458893D-01 + MO Center= -2.4D-01, -8.0D-01, -2.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.643806 1 Li s 52 -4.368186 4 H s + 32 -4.266587 2 H s 117 2.370807 6 Li dzz + 112 2.347071 6 Li dxx 102 -2.228908 6 Li s + 73 -2.183297 5 Li s 97 -2.156064 6 Li pz + 131 -2.160401 7 Li s 95 -2.137839 6 Li px + + Vector 95 Occ=0.000000D+00 E= 4.658680D-01 + MO Center= -1.3D-01, 3.4D-01, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.113622 1 Li dxx 29 3.096522 1 Li dzz + 6 -2.655548 1 Li s 52 -2.575992 4 H s + 32 -2.499362 2 H s 7 2.433633 1 Li px + 9 2.385319 1 Li pz 98 1.995961 6 Li s + 14 -1.924864 1 Li s 27 1.798963 1 Li dyy + + Vector 96 Occ=0.000000D+00 E= 4.714560D-01 + MO Center= 1.5D-01, 1.4D+00, 1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.799771 2 H s 52 -3.769513 4 H s + 131 -2.594848 7 Li s 73 2.573891 5 Li s + 69 -1.669489 5 Li s 127 1.672761 7 Li s + 9 -1.616433 1 Li pz 7 1.561595 1 Li px + 53 1.367746 4 H s 33 -1.336304 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.855456D-01 + MO Center= 1.5D-01, -1.4D-01, 1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.927735 2 H s 52 -2.861990 4 H s + 131 1.870211 7 Li s 73 -1.843072 5 Li s + 68 1.793631 5 Li pz 124 -1.797952 7 Li px + 33 -1.461259 2 H s 141 -1.447606 7 Li dxx + 53 1.438118 4 H s 88 1.440814 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.071062D-01 + MO Center= 8.3D-02, 1.8D+00, 9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.552425 1 Li s 98 -2.493212 6 Li s + 33 1.959205 2 H s 53 1.963954 4 H s + 95 1.929705 6 Li px 97 1.907895 6 Li pz + 24 1.842875 1 Li dxx 29 1.839248 1 Li dzz + 7 1.594524 1 Li px 9 1.589401 1 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.174272D-01 + MO Center= 2.3D-01, 1.1D+00, 2.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.529828 6 Li s 14 -5.026150 1 Li s + 33 2.792737 2 H s 53 2.795198 4 H s + 149 2.674205 8 H s 42 -2.642774 3 H s + 98 -2.625691 6 Li s 43 2.481537 3 H s + 32 -2.282797 2 H s 52 -2.275970 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.572360D-01 + MO Center= 6.6D-02, 4.9D-01, 5.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.196117 6 Li s 14 -5.603346 1 Li s + 98 3.307043 6 Li s 33 -2.860999 2 H s + 53 -2.869799 4 H s 149 2.526292 8 H s + 150 -2.495448 8 H s 42 -2.467259 3 H s + 43 2.364813 3 H s 10 -2.241497 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.715148D-01 + MO Center= -5.4D-01, -1.3D+00, -5.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.665517 1 Li pz 7 2.606061 1 Li px + 33 2.099114 2 H s 53 -2.088096 4 H s + 32 -2.044157 2 H s 123 2.037323 7 Li s + 52 2.024024 4 H s 65 -2.023611 5 Li s + 28 -1.498142 1 Li dyz 25 1.480056 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.873231D-01 + MO Center= 1.6D-02, -8.7D-01, 7.5D-03, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.881958 6 Li s 102 3.268028 6 Li s + 6 2.705478 1 Li s 73 -2.704039 5 Li s + 131 -2.704947 7 Li s 14 2.428290 1 Li s + 33 2.207965 2 H s 53 2.211741 4 H s + 29 -2.155495 1 Li dzz 24 -2.132858 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.259528D-01 + MO Center= 2.8D-01, -1.1D+00, 1.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.406662 4 H s 32 3.332741 2 H s + 65 1.266173 5 Li s 123 -1.219440 7 Li s + 69 -1.055416 5 Li s 127 1.047933 7 Li s + 97 -0.958911 6 Li pz 33 -0.888606 2 H s + 95 0.892214 6 Li px 53 0.876544 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.353201D-01 + MO Center= 1.0D-01, -1.0D+00, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.818876 6 Li s 32 -2.107840 2 H s + 52 -1.961721 4 H s 123 1.364248 7 Li s + 14 1.297022 1 Li s 65 1.283566 5 Li s + 98 -1.255144 6 Li s 10 1.228455 1 Li s + 95 -1.178429 6 Li px 97 -1.126466 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.711641D-01 + MO Center= -1.9D-01, -1.3D+00, -2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.533818 1 Li pz 7 2.501100 1 Li px + 32 2.467698 2 H s 52 -2.429454 4 H s + 24 1.439323 1 Li dxx 29 -1.436170 1 Li dzz + 25 1.068664 1 Li dxy 28 -1.072042 1 Li dyz + 65 -0.909354 5 Li s 126 -0.892741 7 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.072864D-01 + MO Center= 6.0D-02, -1.1D+00, 1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.214844 7 Li s 65 -1.192463 5 Li s + 32 -1.097383 2 H s 52 1.034445 4 H s + 69 -0.949006 5 Li s 127 0.953266 7 Li s + 73 0.818237 5 Li s 131 -0.804790 7 Li s + 9 0.727437 1 Li pz 146 -0.686112 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.083055D-01 + MO Center= 2.1D-01, 1.1D+00, 1.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.747806 1 Li s 102 -1.273865 6 Li s + 6 -1.186742 1 Li s 52 1.061357 4 H s + 32 0.977708 2 H s 7 -0.889516 1 Li px + 94 0.889359 6 Li s 9 -0.833681 1 Li pz + 53 -0.703532 4 H s 33 -0.694126 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.254461D-01 + MO Center= 1.6D-01, 9.7D-01, 1.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.975329 4 H s 32 1.933064 2 H s + 65 -1.342301 5 Li s 123 -1.310309 7 Li s + 98 1.145750 6 Li s 33 -1.093623 2 H s + 53 -1.096446 4 H s 6 -0.808730 1 Li s + 148 -0.583991 8 H s 27 0.555031 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.334550D-01 + MO Center= 4.6D-01, 3.3D+00, 4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.854963 3 H px 49 -0.856115 3 H pz + 154 -0.849741 8 H px 156 0.850548 8 H pz + 131 -0.502862 7 Li s 73 0.496065 5 Li s + 32 0.396283 2 H s 52 -0.398035 4 H s + 7 0.295866 1 Li px 9 -0.293638 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.426554D-01 + MO Center= 4.2D-01, 2.9D+00, 4.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.822009 6 Li s 10 -1.389193 1 Li s + 48 -1.154532 3 H py 155 1.159205 8 H py + 102 -1.079623 6 Li s 14 0.843514 1 Li s + 94 0.653876 6 Li s 65 -0.583416 5 Li s + 123 -0.569984 7 Li s 95 -0.495605 6 Li px + + Vector 111 Occ=0.000000D+00 E= 8.804861D-01 + MO Center= 6.7D-02, -6.8D-01, 7.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.763386 6 Li s 33 1.505964 2 H s + 53 1.493960 4 H s 65 -1.147017 5 Li s + 123 -1.141006 7 Li s 115 -0.988750 6 Li dyy + 32 -0.969007 2 H s 52 -0.945119 4 H s + 127 -0.704479 7 Li s 69 -0.691966 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078217D+00 + MO Center= -6.7D-01, -1.7D-01, -6.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.642971 7 Li dxy 81 -0.624648 5 Li dyz + 77 0.605228 5 Li dxx 140 -0.606790 7 Li dzz + 32 -0.440343 2 H s 52 0.438437 4 H s + 78 -0.429088 5 Li dxy 138 0.430752 7 Li dyy + 139 0.430435 7 Li dyz 80 -0.421558 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.087496D+00 + MO Center= -1.2D+00, -1.9D-01, -1.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.178776 1 Li s 14 -1.140390 1 Li s + 139 0.906903 7 Li dyz 98 0.876444 6 Li s + 137 0.875376 7 Li dxz 10 -0.845767 1 Li s + 131 0.726554 7 Li s 73 0.711037 5 Li s + 78 0.583047 5 Li dxy 79 0.583841 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087958D+00 + MO Center= -1.6D-01, -1.7D-01, -1.1D+00, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.082734 5 Li dxy 79 1.028492 5 Li dxz + 139 -0.881691 7 Li dyz 137 -0.781741 7 Li dxz + 53 -0.659484 4 H s 33 0.613611 2 H s + 84 -0.561199 5 Li dxy 85 -0.502710 5 Li dxz + 145 0.447889 7 Li dyz 32 0.391072 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.091453D+00 + MO Center= -5.7D-01, -2.3D-01, -6.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.510575 1 Li s 78 -1.045757 5 Li dxy + 139 -1.002823 7 Li dyz 73 -0.940533 5 Li s + 131 -0.938945 7 Li s 6 -0.717859 1 Li s + 10 0.665037 1 Li s 98 -0.603539 6 Li s + 84 0.580935 5 Li dxy 145 0.559795 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.120571D+00 + MO Center= -5.7D-01, -2.6D-01, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.392758 2 H s 53 -1.376555 4 H s + 32 1.270193 2 H s 52 -1.263221 4 H s + 97 -0.877731 6 Li pz 95 0.871109 6 Li px + 80 -0.654754 5 Li dyy 138 0.657747 7 Li dyy + 136 -0.584832 7 Li dxy 117 0.571953 6 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.125992D+00 + MO Center= -5.3D-01, -3.8D-01, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.788289 1 Li s 98 -2.706777 6 Li s + 10 2.219628 1 Li s 123 -1.756631 7 Li s + 65 -1.740589 5 Li s 33 1.506247 2 H s + 53 1.502114 4 H s 27 -1.465388 1 Li dyy + 24 -0.977337 1 Li dxx 102 0.973797 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.133559D+00 + MO Center= -3.1D-02, -7.1D-01, -1.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.036789 5 Li s 123 -2.933943 7 Li s + 131 1.669384 7 Li s 73 -1.658176 5 Li s + 53 -1.193623 4 H s 69 1.198816 5 Li s + 127 -1.166974 7 Li s 33 1.155284 2 H s + 83 -0.975062 5 Li dxx 146 0.936440 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.136874D+00 + MO Center= 2.8D-02, -8.6D-01, 1.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.402345 6 Li s 123 2.225541 7 Li s + 65 2.123091 5 Li s 6 -2.030879 1 Li s + 115 -1.450055 6 Li dyy 98 1.380323 6 Li s + 10 -1.203617 1 Li s 33 -1.002158 2 H s + 53 -0.958747 4 H s 106 -0.873444 6 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.144715D+00 + MO Center= 6.7D-02, -8.7D-01, 9.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.938555 1 Li s 6 2.358247 1 Li s + 33 -1.978349 2 H s 53 -1.967193 4 H s + 14 -1.352166 1 Li s 102 -1.189649 6 Li s + 131 1.195274 7 Li s 73 1.153091 5 Li s + 52 -1.088050 4 H s 32 -1.070849 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.147757D+00 + MO Center= -6.2D-01, -2.8D-01, -6.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.015189 1 Li px 9 -1.012129 1 Li pz + 78 0.883911 5 Li dxy 139 -0.876445 7 Li dyz + 73 0.856735 5 Li s 84 -0.822134 5 Li dxy + 85 0.817303 5 Li dxz 145 0.814367 7 Li dyz + 131 -0.803580 7 Li s 143 -0.783049 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.161049D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.778264 1 Li s 14 -1.815187 1 Li s + 10 1.272841 1 Li s 98 0.982691 6 Li s + 107 0.944147 6 Li dxy 110 0.920454 6 Li dyz + 94 -0.910091 6 Li s 27 -0.896595 1 Li dyy + 113 -0.788664 6 Li dxy 116 -0.774383 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.172057D+00 + MO Center= -1.4D-01, -1.5D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.979924 6 Li s 6 1.957958 1 Li s + 108 1.184790 6 Li dxz 112 -1.029921 6 Li dxx + 117 -1.023727 6 Li dzz 114 -0.891272 6 Li dxz + 21 -0.802607 1 Li dyy 65 -0.801705 5 Li s + 123 -0.784031 7 Li s 19 -0.684515 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.174777D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.402541 6 Li dyz 107 1.386824 6 Li dxy + 33 1.192579 2 H s 53 -1.178557 4 H s + 32 1.170672 2 H s 52 -1.147818 4 H s + 73 -0.919518 5 Li s 131 0.921537 7 Li s + 116 0.780407 6 Li dyz 127 -0.776530 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.191715D+00 + MO Center= 1.6D-01, -1.2D+00, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.612871 6 Li s 6 -3.084163 1 Li s + 65 -2.399618 5 Li s 123 -2.406430 7 Li s + 98 1.765727 6 Li s 102 -1.576376 6 Li s + 115 -1.511645 6 Li dyy 26 -1.461839 1 Li dxz + 114 1.409383 6 Li dxz 108 -1.278991 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.202616D+00 + MO Center= -4.6D-01, -1.4D+00, -4.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.357058 6 Li s 10 -1.942292 1 Li s + 19 0.947368 1 Li dxy 22 0.923310 1 Li dyz + 32 -0.923359 2 H s 52 -0.920169 4 H s + 107 -0.572160 6 Li dxy 21 -0.564476 1 Li dyy + 25 -0.560686 1 Li dxy 110 -0.562828 6 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.234955D+00 + MO Center= -8.9D-01, -1.5D+00, -8.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.437911 5 Li s 123 -1.390485 7 Li s + 32 -1.187186 2 H s 52 1.189776 4 H s + 33 1.147108 2 H s 53 -1.142810 4 H s + 73 -1.071582 5 Li s 131 1.066267 7 Li s + 9 1.014005 1 Li pz 7 -0.987938 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.254717D+00 + MO Center= -7.7D-01, -1.2D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.537267 6 Li s 65 -2.179745 5 Li s + 123 -2.162959 7 Li s 6 -2.092581 1 Li s + 20 1.485295 1 Li dxz 26 -1.166332 1 Li dxz + 115 -1.036219 6 Li dyy 88 1.017618 5 Li dzz + 112 -1.009542 6 Li dxx 117 -1.006130 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.277793D+00 + MO Center= -8.8D-01, -1.3D+00, -8.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.310381 5 Li s 123 -3.298100 7 Li s + 28 1.444276 1 Li dyz 25 -1.425816 1 Li dxy + 9 1.287901 1 Li pz 7 -1.262637 1 Li px + 22 -1.198150 1 Li dyz 19 1.182194 1 Li dxy + 73 -1.130884 5 Li s 131 1.134361 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.324112D+00 + MO Center= 3.5D-01, 2.7D+00, 3.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.421517 3 H s 148 -6.422905 8 H s + 47 2.734499 3 H px 49 2.729912 3 H pz + 154 2.734252 8 H px 156 2.729894 8 H pz + 65 -2.481598 5 Li s 123 -2.461702 7 Li s + 102 -1.671856 6 Li s 14 1.302440 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.358269D+00 + MO Center= 1.1D-01, -5.9D-01, 7.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.176378 3 H s 148 -2.176736 8 H s + 14 1.285896 1 Li s 65 1.283693 5 Li s + 123 1.249673 7 Li s 98 -0.969896 6 Li s + 47 0.937117 3 H px 49 0.935576 3 H pz + 154 0.933587 8 H px 156 0.932203 8 H pz + + Vector 132 Occ=0.000000D+00 E= 1.415639D+00 + MO Center= 9.1D-02, -9.4D-01, 1.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.872892 5 Li s 123 -7.907014 7 Li s + 146 2.860254 7 Li dzz 83 -2.844083 5 Li dxx + 86 -2.746313 5 Li dyy 144 2.756292 7 Li dyy + 88 -2.667025 5 Li dzz 141 2.676282 7 Li dxx + 135 1.595084 7 Li dxx 82 -1.586392 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.451538D+00 + MO Center= -5.6D-01, -4.4D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.706926 7 Li s 65 13.520246 5 Li s + 6 8.714452 1 Li s 94 6.077894 6 Li s + 141 -4.783965 7 Li dxx 88 -4.726474 5 Li dzz + 144 -4.594441 7 Li dyy 146 -4.603775 7 Li dzz + 83 -4.538786 5 Li dxx 86 -4.536787 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.461539D+00 + MO Center= -4.2D-01, -3.7D-01, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.646159 5 Li s 123 -13.487188 7 Li s + 88 -4.607305 5 Li dzz 141 4.551082 7 Li dxx + 86 -4.434974 5 Li dyy 83 -4.403095 5 Li dxx + 144 4.378638 7 Li dyy 146 4.350646 7 Li dzz + 77 -2.435040 5 Li dxx 140 2.405116 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.518470D+00 + MO Center= 5.8D-01, -1.2D+00, 5.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.762628 6 Li s 6 7.390790 1 Li s + 112 -6.894853 6 Li dxx 117 -6.885084 6 Li dzz + 65 -6.796575 5 Li s 123 -6.756993 7 Li s + 115 -6.412818 6 Li dyy 109 -3.547328 6 Li dyy + 90 -3.436367 6 Li s 106 -3.165342 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.564212D+00 + MO Center= -5.6D-01, -1.4D+00, -5.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.326940 1 Li s 94 -9.500136 6 Li s + 24 -7.279154 1 Li dxx 29 -7.278603 1 Li dzz + 27 -6.655134 1 Li dyy 65 -4.333925 5 Li s + 123 -4.328594 7 Li s 112 3.802497 6 Li dxx + 117 3.786213 6 Li dzz 21 -3.620553 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.229413D+00 + MO Center= 4.8D-01, 3.3D+00, 4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.964538 1 Li s 73 -1.611593 5 Li s + 131 -1.615649 7 Li s 148 1.536595 8 H s + 41 1.344263 3 H s 147 -1.144788 8 H s + 40 -1.088844 3 H s 149 -1.087852 8 H s + 42 -1.077528 3 H s 102 -0.938505 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.355236D+00 + MO Center= 4.5D-01, 3.3D+00, 4.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.965807 6 Li s 41 3.750252 3 H s + 148 -3.649513 8 H s 14 -2.559819 1 Li s + 42 -2.176587 3 H s 149 2.087280 8 H s + 43 1.704103 3 H s 150 -1.653142 8 H s + 40 -1.127334 3 H s 147 1.057904 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.368732D+00 + MO Center= 1.6D-01, -1.3D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.081393 4 H s 32 3.040076 2 H s + 51 -2.017283 4 H s 31 -1.990469 2 H s + 53 -1.774863 4 H s 33 -1.756526 2 H s + 98 1.359159 6 Li s 50 1.175286 4 H s + 30 1.159512 2 H s 14 -0.803139 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.388711D+00 + MO Center= 1.5D-01, -1.3D+00, 1.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.339852 2 H s 52 -3.292967 4 H s + 31 -2.030337 2 H s 51 2.002474 4 H s + 33 -1.252637 2 H s 53 1.235030 4 H s + 30 1.176235 2 H s 50 -1.160366 4 H s + 95 0.717840 6 Li px 97 -0.717777 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237338D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.602278 1 Li s 148 0.574271 8 H s + 41 0.569450 3 H s 44 0.519127 3 H px + 46 0.518195 3 H pz 151 -0.519404 8 H px + 153 -0.518646 8 H pz 47 -0.391000 3 H px + 49 -0.390329 3 H pz 154 0.386577 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.535083D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.592994 8 H px 153 -0.593694 8 H pz + 44 0.587448 3 H px 46 -0.588355 3 H pz + 127 -0.462084 7 Li s 69 0.455719 5 Li s + 73 -0.333606 5 Li s 131 0.333218 7 Li s + 47 -0.290689 3 H px 49 0.291304 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.554789D+00 + MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.840230 3 H py 152 0.831696 8 H py + 98 -0.740108 6 Li s 6 -0.444972 1 Li s + 14 0.441090 1 Li s 48 -0.424259 3 H py + 155 -0.418707 8 H py 33 0.397460 2 H s + 53 0.398572 4 H s 102 0.398710 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.723579D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.979916 2 H s 52 -0.981598 4 H s + 35 -0.828799 2 H py 55 0.829794 4 H py + 38 0.551231 2 H py 58 -0.551860 4 H py + 68 0.307370 5 Li pz 97 -0.308636 6 Li pz + 124 -0.305548 7 Li px 95 0.302704 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.746222D+00 + MO Center= 1.5D-01, -1.3D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.850537 2 H py 55 -0.846149 4 H py + 32 0.837938 2 H s 52 0.829982 4 H s + 38 0.577963 2 H py 58 0.574889 4 H py + 94 -0.555651 6 Li s 65 -0.451335 5 Li s + 123 -0.453223 7 Li s 95 0.427272 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.815598D+00 + MO Center= 9.9D-02, -1.3D+00, 9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.516394 1 Li s 14 -1.024134 1 Li s + 36 -0.845978 2 H pz 54 -0.848076 4 H px + 57 0.641534 4 H px 32 -0.637279 2 H s + 39 0.639932 2 H pz 52 -0.639357 4 H s + 65 0.623516 5 Li s 123 0.620247 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.827108D+00 + MO Center= 1.4D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.948755 2 H s 52 -0.952475 4 H s + 36 0.890309 2 H pz 54 -0.892254 4 H px + 9 -0.806608 1 Li pz 7 0.796256 1 Li px + 39 -0.679521 2 H pz 57 0.681123 4 H px + 24 0.379152 1 Li dxx 29 -0.379753 1 Li dzz + + Vector 148 Occ=0.000000D+00 E= 3.839825D+00 + MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645777 3 H px 46 -0.646185 3 H pz + 151 -0.640209 8 H px 153 0.640679 8 H pz + 47 -0.470901 3 H px 49 0.471220 3 H pz + 154 0.466933 8 H px 156 -0.467250 8 H pz + 131 0.165893 7 Li s 73 -0.163050 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847276D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.905780 3 H py 152 -0.909329 8 H py + 48 -0.668692 3 H py 155 0.670180 8 H py + 98 0.652502 6 Li s 10 -0.439863 1 Li s + 14 0.294215 1 Li s 6 -0.288472 1 Li s + 102 -0.255084 6 Li s 43 0.180640 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.965646D+00 + MO Center= 3.5D-01, -1.3D+00, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.150989 5 Li s 123 -0.984420 7 Li s + 56 -0.963012 4 H pz 59 0.858120 4 H pz + 34 0.779514 2 H px 37 -0.696492 2 H px + 131 0.342972 7 Li s 73 -0.322214 5 Li s + 55 0.320475 4 H py 97 0.303451 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.969147D+00 + MO Center= -5.4D-02, -1.3D+00, 4.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.093459 6 Li s 34 0.911050 2 H px + 123 -0.884340 7 Li s 37 -0.809654 2 H px + 56 0.714276 4 H pz 59 -0.633637 4 H pz + 65 -0.635395 5 Li s 115 -0.579038 6 Li dyy + 6 0.564022 1 Li s 14 0.514810 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.288083D+00 + MO Center= -3.0D-01, -6.7D-01, -3.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.747332 5 Li s 123 2.738910 7 Li s + 94 2.462363 6 Li s 6 -1.779962 1 Li s + 60 -0.913711 5 Li s 118 -0.911061 7 Li s + 89 -0.764364 6 Li s 61 0.704531 5 Li s + 119 0.702514 7 Li s 83 -0.692817 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.318039D+00 + MO Center= -6.3D-01, -2.1D-01, -6.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.297862 5 Li s 123 -3.304116 7 Li s + 60 -1.138420 5 Li s 118 1.140374 7 Li s + 73 1.080279 5 Li s 131 -1.078590 7 Li s + 61 0.891918 5 Li s 119 -0.893343 7 Li s + 141 0.867712 7 Li dxx 86 -0.862461 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.365913D+00 + MO Center= -5.0D-01, -1.1D+00, -5.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.077778 1 Li s 65 1.659724 5 Li s + 123 1.653578 7 Li s 94 -1.410423 6 Li s + 14 1.340742 1 Li s 1 -1.113161 1 Li s + 102 -0.960861 6 Li s 2 0.896385 1 Li s + 27 -0.791664 1 Li dyy 24 -0.768947 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.400116D+00 + MO Center= 2.5D-01, -1.5D+00, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.138789 6 Li s 6 2.832150 1 Li s + 89 -1.225036 6 Li s 90 1.021286 6 Li s + 1 -0.977745 1 Li s 115 -0.817663 6 Li dyy + 112 -0.812384 6 Li dxx 117 -0.812449 6 Li dzz + 14 0.798497 1 Li s 106 -0.792373 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.050221D+00 + MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.743151 3 H s 148 -1.746818 8 H s + 102 -1.220716 6 Li s 47 0.967852 3 H px + 49 0.966269 3 H pz 154 0.967221 8 H px + 156 0.965650 8 H pz 14 0.869991 1 Li s + 44 -0.839997 3 H px 46 -0.838620 3 H pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.741 0.907 0.770 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.888 0.774 0.861 0.937 0.975 0.908 0.690 0.836 0.605 0.612 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.610 0.707 0.860 0.801 0.699 0.769 0.798 0.952 0.738 0.701 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 39 38 39 + overlap 0.916 0.877 0.868 0.932 0.775 0.922 0.859 0.617 0.975 0.681 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 46 45 44 47 48 48 51 + overlap 0.953 0.815 0.700 0.737 0.722 0.760 0.818 0.627 0.674 0.966 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 50 52 54 55 56 57 59 58 60 + overlap 0.870 0.939 0.934 0.911 0.888 0.959 0.915 0.970 0.987 0.942 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.972 0.941 0.975 0.953 0.957 0.991 0.960 0.846 0.851 0.982 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 76 75 78 77 80 80 + overlap 0.988 0.977 0.988 0.985 0.904 0.927 0.946 0.972 0.705 0.688 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 87 88 87 86 90 89 + overlap 0.965 0.817 0.856 0.952 0.651 0.871 0.569 0.886 0.704 0.822 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 93 92 94 95 96 97 98 99 100 + overlap 0.669 0.989 0.846 0.864 0.981 0.983 0.986 0.990 0.994 0.997 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.996 0.997 0.999 0.999 0.997 0.988 0.996 0.984 1.000 0.994 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 114 115 112 113 117 120 118 119 118 + overlap 0.993 0.873 0.723 0.876 0.675 0.712 0.823 0.573 0.769 0.740 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 124 124 122 125 126 127 128 129 130 + overlap 0.521 0.619 0.735 0.612 0.810 0.901 0.999 0.989 0.997 0.990 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.988 0.987 0.965 0.986 0.941 0.973 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 0.999 0.997 0.985 0.985 0.998 0.939 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.939 0.998 1.000 0.979 0.978 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.42260664 y = -1.14853185 z = -0.42269102 + + moments of inertia (a.u.) + ------------------ + 461.721180062437 0.277037348785 141.854289151767 + 0.277037348785 586.241727764016 1.213027166638 + 141.854289151767 1.213027166638 456.591465948700 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.376797 3.878162 0.982636 -4.484002 + 1 0 1 0 -1.150414 5.432824 4.795709 -11.378947 + 1 0 0 1 0.363329 3.845778 0.997163 -4.479613 + + 2 2 0 0 1.202627 -75.723273 -55.960067 132.885967 + 2 1 1 0 -0.587448 -7.298603 -5.413596 12.124751 + 2 1 0 1 -12.923051 22.968676 25.931602 -61.823329 + 2 0 2 0 -10.996168 -79.500445 -72.833915 141.338192 + 2 0 1 1 -0.690611 -7.214156 -5.400917 11.924463 + 2 0 0 2 1.680165 -76.641876 -56.964555 135.286595 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + NWChem DFT Gradient Module @@ -151631,29 +196296,30 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.949688 -3.056383 -1.936498 -0.000443 0.000245 -0.000451 - 2 h -1.865065 -2.588641 2.321662 0.000043 0.000302 0.000101 - 3 h 0.503919 7.113916 0.534907 -0.001184 -0.000121 -0.001186 - 4 h 2.311962 -2.567400 -1.927292 0.000192 0.000397 -0.000237 - 5 li 2.596443 -0.875254 -5.378077 -0.000866 -0.000031 0.000555 - 6 li 2.151919 -2.801086 2.106334 0.000858 -0.000555 0.000986 - 7 li -5.329209 -0.902164 2.676229 0.000362 0.000074 -0.000808 - 8 h 1.626483 7.019081 1.657462 0.001039 -0.000310 0.001041 + 1 li -1.962423 -2.939004 -1.949817 -0.000631 0.000339 -0.000634 + 2 h -1.797485 -2.471484 2.355409 0.001228 -0.000089 -0.000037 + 3 h 0.332339 6.360652 0.359608 0.003323 -0.000820 0.003312 + 4 h 2.341897 -2.449997 -1.853981 0.000022 -0.000052 0.001082 + 5 li 2.603574 -0.310145 -5.095028 -0.000574 0.000555 0.000130 + 6 li 2.139288 -2.767889 2.095748 0.000208 -0.000265 0.000334 + 7 li -5.045822 -0.343470 2.681928 0.000078 0.000597 -0.000543 + 8 h 1.435396 6.263405 1.460859 -0.003654 -0.000264 -0.003644 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.49 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.50 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -29.70734056 -7.2D-05 0.00119 0.00064 0.02426 0.04861 2384.7 +@ 28 -29.70608410 -4.9D-04 0.00365 0.00151 0.07269 0.14394 141.8 - Taking step in negative mode 1 eval=-3.7D-02 grad= 9.7D-04 step=-2.6D-02 + Limiting step in negative mode 1 eval=-5.2D-04 grad=-9.4D-04 step= 9.0D-02 + Restricting large step in mode 2 eval= 1.4D-03 step= 4.5D-01 new= 3.0D-01 NWChem DFT Module ----------------- @@ -151686,9 +196352,3408 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 21.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 142.0 + Time prior to 1st pass: 142.0 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7063612056 -4.62D+01 2.38D-04 5.08D-05 142.2 + 1.24D-04 4.75D-05 + d= 0,ls=0.0,diis 2 -29.7064172093 -5.60D-05 1.77D-04 6.91D-06 142.5 + 5.69D-05 6.89D-06 + d= 0,ls=0.0,diis 3 -29.7064236165 -6.41D-06 2.73D-05 7.20D-07 142.7 + 9.47D-06 6.32D-07 + d= 0,ls=0.0,diis 4 -29.7064243901 -7.74D-07 1.33D-05 1.21D-07 142.9 + 4.47D-06 1.16D-07 + d= 0,ls=0.0,diis 5 -29.7064245318 -1.42D-07 1.52D-05 2.74D-08 143.1 + 2.02D-06 1.29D-08 + d= 0,ls=0.0,diis 6 -29.7064244992 3.25D-08 8.60D-06 3.67D-08 143.3 + 1.09D-06 1.46D-08 + + + Total DFT energy = -29.706424499229 + One electron energy = -71.808167522038 + Coulomb energy = 31.418746039456 + Exchange-Corr. energy = -5.834081856655 + Nuclear repulsion energy = 16.517078840008 + + Numeric. integr. density = 15.000009290944 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782713D+00 + MO Center= -2.7D+00, -2.4D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587335 7 Li s 119 0.436001 7 Li s + 123 0.089897 7 Li s 131 -0.040759 7 Li s + 73 0.040508 5 Li s 141 -0.036923 7 Li dxx + 146 -0.036751 7 Li dzz 144 -0.035717 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782552D+00 + MO Center= 1.3D+00, -2.2D-01, -2.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587331 5 Li s 61 0.436010 5 Li s + 65 0.089763 5 Li s 73 -0.041141 5 Li s + 131 0.040920 7 Li s 88 -0.036939 5 Li dzz + 83 -0.036666 5 Li dxx 86 -0.035719 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.770224D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587323 6 Li s 90 0.435456 6 Li s + 94 0.084247 6 Li s 112 -0.039410 6 Li dxx + 117 -0.039310 6 Li dzz 115 -0.035067 6 Li dyy + 102 -0.029483 6 Li s 73 0.025835 5 Li s + 131 0.025862 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751497D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588067 1 Li s 2 0.431660 1 Li s + 6 0.107203 1 Li s 14 -0.053845 1 Li s + 24 -0.047034 1 Li dxx 29 -0.047051 1 Li dzz + 27 -0.043386 1 Li dyy 10 0.040057 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.590175D-01 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247327 3 H s 148 0.246737 8 H s + 149 0.195596 8 H s 42 0.190009 3 H s + 40 0.182060 3 H s 147 0.182547 8 H s + 14 -0.174437 1 Li s 73 0.078661 5 Li s + 131 0.078622 7 Li s 10 -0.046840 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.900204D-01 + MO Center= 5.0D-02, -1.2D+00, 5.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.255680 2 H s 52 0.253885 4 H s + 94 0.233650 6 Li s 6 0.197948 1 Li s + 31 0.167506 2 H s 51 0.166423 4 H s + 123 0.119125 7 Li s 65 0.118405 5 Li s + 30 0.112581 2 H s 50 0.111877 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.601147D-01 + MO Center= 7.1D-02, -1.2D+00, 5.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.307546 2 H s 52 -0.308774 4 H s + 31 0.187235 2 H s 51 -0.188090 4 H s + 65 -0.164041 5 Li s 123 0.163168 7 Li s + 30 0.122703 2 H s 50 -0.123283 4 H s + 61 0.059850 5 Li s 119 -0.059454 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.678576D-01 + MO Center= -1.5D+00, -4.4D-01, -1.5D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.355171 1 Li s 14 0.353170 1 Li s + 102 -0.341292 6 Li s 65 0.229459 5 Li s + 123 0.230293 7 Li s 6 0.210473 1 Li s + 98 -0.194984 6 Li s 66 -0.147454 5 Li px + 94 -0.145546 6 Li s 126 -0.146032 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.442115D-01 + MO Center= -1.3D+00, 2.2D-02, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.502146 5 Li s 131 -0.502096 7 Li s + 65 0.326121 5 Li s 123 -0.327484 7 Li s + 69 0.320869 5 Li s 127 -0.322156 7 Li s + 124 0.154468 7 Li px 68 -0.151687 5 Li pz + 33 0.131755 2 H s 53 -0.131394 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.300570D-01 + MO Center= 5.9D-01, -2.6D-01, 5.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.708312 6 Li s 69 0.301554 5 Li s + 127 0.300417 7 Li s 94 0.247708 6 Li s + 6 -0.240048 1 Li s 73 -0.170315 5 Li s + 131 -0.169658 7 Li s 130 0.165956 7 Li pz + 70 0.164844 5 Li px 99 0.161341 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.212284D-01 + MO Center= -1.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.175051 1 Li s 73 -1.057639 5 Li s + 131 -1.049891 7 Li s 98 0.442817 6 Li s + 16 0.265199 1 Li py 10 0.213725 1 Li s + 33 -0.207653 2 H s 53 -0.206031 4 H s + 102 0.193588 6 Li s 76 -0.184994 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.142812D-01 + MO Center= 4.5D-01, -7.0D-01, 4.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.607056 6 Li s 14 -0.792503 1 Li s + 73 -0.416041 5 Li s 131 -0.415766 7 Li s + 99 0.279691 6 Li px 101 0.277057 6 Li pz + 94 0.246861 6 Li s 10 0.243685 1 Li s + 103 -0.214416 6 Li px 105 -0.210434 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.117868D-01 + MO Center= 2.5D-01, -1.6D-01, 2.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.869993 5 Li s 131 -1.874614 7 Li s + 17 0.572924 1 Li pz 15 -0.562894 1 Li px + 33 0.432580 2 H s 53 -0.433734 4 H s + 70 0.344623 5 Li px 130 -0.343558 7 Li pz + 76 0.285157 5 Li pz 132 -0.283812 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.363305D-02 + MO Center= -5.8D-01, -1.4D+00, -5.9D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.441575 5 Li py 129 -0.440653 7 Li py + 53 0.239453 4 H s 33 -0.236686 2 H s + 75 0.217941 5 Li py 133 -0.217359 7 Li py + 101 0.211028 6 Li pz 99 -0.209968 6 Li px + 17 0.137118 1 Li pz 70 -0.132746 5 Li px + + Vector 15 Occ=0.000000D+00 E=-9.267546D-02 + MO Center= 6.3D-01, -5.4D-01, 6.5D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.457832 6 Li s 14 2.379895 1 Li s + 150 -0.670781 8 H s 43 0.651192 3 H s + 100 -0.580788 6 Li py 104 -0.513154 6 Li py + 15 0.419602 1 Li px 17 0.409155 1 Li pz + 103 0.389659 6 Li px 105 0.381093 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.254466D-02 + MO Center= -1.4D-01, 6.1D-01, -1.3D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.552860 6 Li s 10 0.513322 1 Li s + 73 0.496974 5 Li s 131 0.498663 7 Li s + 14 0.444655 1 Li s 127 -0.442837 7 Li s + 150 0.440023 8 H s 69 -0.436849 5 Li s + 102 -0.406083 6 Li s 16 -0.399109 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.883413D-02 + MO Center= -3.7D-01, -5.6D-01, -3.6D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.224483 1 Li s 33 -0.940937 2 H s + 53 -0.930289 4 H s 127 0.764582 7 Li s + 69 0.758224 5 Li s 73 -0.728653 5 Li s + 131 -0.725318 7 Li s 128 0.597813 7 Li px + 72 0.587629 5 Li pz 16 0.508286 1 Li py + + Vector 18 Occ=0.000000D+00 E=-7.494649D-02 + MO Center= 7.0D-01, -8.8D-01, 6.7D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.449421 2 H s 53 -1.453931 4 H s + 101 -0.762039 6 Li pz 99 0.750120 6 Li px + 105 -0.601033 6 Li pz 103 0.586602 6 Li px + 72 0.564823 5 Li pz 128 -0.553379 7 Li px + 69 0.494820 5 Li s 127 -0.484885 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.181283D-02 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.335637 1 Li s 102 -6.179637 6 Li s + 73 -2.382745 5 Li s 131 -2.381533 7 Li s + 103 0.919582 6 Li px 105 0.907546 6 Li pz + 98 0.843285 6 Li s 16 0.821009 1 Li py + 15 0.786150 1 Li px 17 0.772668 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.044985D-02 + MO Center= -1.3D+00, 3.4D-01, -1.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.655761 1 Li s 131 -4.563588 7 Li s + 73 -4.537495 5 Li s 102 3.436539 6 Li s + 104 0.924422 6 Li py 43 -0.893782 3 H s + 98 0.867628 6 Li s 76 -0.856251 5 Li pz + 132 -0.850344 7 Li px 150 0.795648 8 H s + + Vector 21 Occ=0.000000D+00 E=-6.627328D-02 + MO Center= 2.6D-01, -1.8D+00, 2.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.024462 6 Li s 14 -1.683361 1 Li s + 150 0.730335 8 H s 104 0.717516 6 Li py + 98 -0.671648 6 Li s 13 0.597336 1 Li pz + 11 0.591176 1 Li px 43 -0.592961 3 H s + 134 -0.533381 7 Li pz 74 -0.530321 5 Li px + + Vector 22 Occ=0.000000D+00 E=-6.546721D-02 + MO Center= -2.3D+00, 1.3D+00, -2.3D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.432866 5 Li s 131 -2.386535 7 Li s + 69 -1.418509 5 Li s 127 1.408653 7 Li s + 74 -0.802641 5 Li px 134 0.780428 7 Li pz + 33 -0.307107 2 H s 129 -0.304930 7 Li py + 53 0.302117 4 H s 71 0.296456 5 Li py + + Vector 23 Occ=0.000000D+00 E=-6.314149D-02 + MO Center= 2.5D-01, 6.7D-01, 2.9D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.358883 6 Li pz 103 1.337135 6 Li px + 17 1.182012 1 Li pz 15 -1.168542 1 Li px + 73 -1.093810 5 Li s 76 -1.084376 5 Li pz + 132 1.076507 7 Li px 131 0.983075 7 Li s + 134 0.842934 7 Li pz 74 -0.817454 5 Li px + + Vector 24 Occ=0.000000D+00 E=-5.989145D-02 + MO Center= -8.5D-01, 1.0D+00, -8.8D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.086028 1 Li s 73 -7.285517 5 Li s + 131 -7.286997 7 Li s 10 4.047139 1 Li s + 76 -1.919961 5 Li pz 132 -1.913653 7 Li px + 134 1.628631 7 Li pz 74 1.610686 5 Li px + 102 1.542907 6 Li s 69 -1.445104 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.760792D-02 + MO Center= 4.3D-01, -1.7D+00, 4.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.723011 1 Li s 73 -7.366425 5 Li s + 131 -7.369914 7 Li s 102 4.952656 6 Li s + 16 1.867776 1 Li py 134 1.441803 7 Li pz + 74 1.424663 5 Li px 15 -1.321697 1 Li px + 17 -1.288810 1 Li pz 98 -1.184941 6 Li s + + Vector 26 Occ=0.000000D+00 E=-5.493987D-02 + MO Center= -7.4D-02, -4.4D-01, -6.4D-02, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.233497 6 Li s 14 -11.229022 1 Li s + 131 -5.469213 7 Li s 73 -5.320649 5 Li s + 103 -4.000913 6 Li px 105 -3.972822 6 Li pz + 15 -3.366980 1 Li px 17 -3.193829 1 Li pz + 10 -2.933792 1 Li s 98 2.653256 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.332363D-02 + MO Center= -1.1D+00, -3.1D+00, -1.1D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.170478 5 Li s 17 -5.017598 1 Li pz + 131 4.922178 7 Li s 15 4.843590 1 Li px + 103 -1.691497 6 Li px 105 1.596227 6 Li pz + 74 0.848359 5 Li px 134 -0.805071 7 Li pz + 132 -0.776444 7 Li px 76 0.723895 5 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.861158D-02 + MO Center= -1.6D-01, -1.4D+00, -1.5D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.486303 1 Li pz 15 2.423349 1 Li px + 73 -1.897930 5 Li s 131 1.878184 7 Li s + 133 -1.462435 7 Li py 75 1.434160 5 Li py + 76 0.920663 5 Li pz 132 -0.896036 7 Li px + 134 0.553446 7 Li pz 74 -0.539372 5 Li px + + Vector 29 Occ=0.000000D+00 E=-4.746665D-02 + MO Center= 3.3D-02, -1.2D+00, 1.8D-02, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.409469 6 Li s 73 -4.241306 5 Li s + 131 -4.141744 7 Li s 132 -1.614791 7 Li px + 76 -1.589440 5 Li pz 98 1.252832 6 Li s + 75 1.094705 5 Li py 103 -1.095338 6 Li px + 105 -1.066773 6 Li pz 133 1.058380 7 Li py + + Vector 30 Occ=0.000000D+00 E=-4.491743D-02 + MO Center= -9.9D-01, -2.3D+00, -9.9D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.914913 1 Li s 73 -8.497957 5 Li s + 131 -8.477363 7 Li s 102 -7.110132 6 Li s + 16 4.918292 1 Li py 15 3.369277 1 Li px + 17 3.354852 1 Li pz 76 -1.748529 5 Li pz + 132 -1.720307 7 Li px 10 1.485492 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.751236D-02 + MO Center= -4.5D-01, -1.3D+00, -4.7D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.236999 5 Li s 131 -34.194379 7 Li s + 17 13.062741 1 Li pz 15 -12.881257 1 Li px + 134 5.534481 7 Li pz 74 -5.479960 5 Li px + 75 -4.648282 5 Li py 133 4.602935 7 Li py + 76 3.338968 5 Li pz 132 -3.285207 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.560260D-02 + MO Center= 3.5D-01, -1.8D+00, 3.6D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.378462 6 Li s 73 -11.311436 5 Li s + 131 -11.323484 7 Li s 14 8.254341 1 Li s + 76 -3.532259 5 Li pz 132 -3.531022 7 Li px + 104 3.028428 6 Li py 103 -1.956387 6 Li px + 105 -1.951881 6 Li pz 10 1.803256 1 Li s + + Vector 33 Occ=0.000000D+00 E=-3.296293D-02 + MO Center= -1.0D+00, -7.7D-01, -9.5D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 58.949239 1 Li s 131 -25.049304 7 Li s + 73 -24.870184 5 Li s 102 -7.652882 6 Li s + 16 7.308064 1 Li py 134 5.637862 7 Li pz + 74 5.533083 5 Li px 76 -2.882655 5 Li pz + 132 -2.819693 7 Li px 75 2.511227 5 Li py + + Vector 34 Occ=0.000000D+00 E=-3.182950D-02 + MO Center= 1.7D+00, -1.7D+00, 1.7D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.172075 6 Li px 105 -4.170473 6 Li pz + 131 3.058872 7 Li s 73 -2.754720 5 Li s + 74 -2.272983 5 Li px 134 2.218578 7 Li pz + 132 1.371026 7 Li px 76 -1.272122 5 Li pz + 101 1.223508 6 Li pz 99 -1.205547 6 Li px + + Vector 35 Occ=0.000000D+00 E=-2.713017D-02 + MO Center= -8.5D-01, -1.2D+00, -7.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 54.691706 1 Li s 102 -37.384501 6 Li s + 73 -10.764031 5 Li s 15 9.022563 1 Li px + 17 7.717732 1 Li pz 103 6.931972 6 Li px + 105 6.389315 6 Li pz 131 -5.955166 7 Li s + 16 2.136407 1 Li py 76 -1.926710 5 Li pz + + Vector 36 Occ=0.000000D+00 E=-2.701532D-02 + MO Center= -1.4D+00, 7.5D-01, -1.4D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -31.034846 7 Li s 73 29.884495 5 Li s + 17 8.218814 1 Li pz 15 -6.797963 1 Li px + 132 -6.420616 7 Li px 76 6.250634 5 Li pz + 14 4.037767 1 Li s 133 3.781357 7 Li py + 134 3.770164 7 Li pz 75 -3.744727 5 Li py + + Vector 37 Occ=0.000000D+00 E=-2.355980D-02 + MO Center= 2.1D-01, 9.5D-02, 1.9D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.949225 1 Li s 10 10.945976 1 Li s + 131 -5.723033 7 Li s 73 -5.534141 5 Li s + 69 -4.362991 5 Li s 98 -4.374464 6 Li s + 127 -4.373380 7 Li s 102 -3.901320 6 Li s + 12 2.570447 1 Li py 16 2.211652 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.192502D-02 + MO Center= 1.0D+00, -8.7D-01, 1.0D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 33.660003 6 Li s 73 -13.514549 5 Li s + 131 -13.108566 7 Li s 103 -6.576559 6 Li px + 105 -6.480917 6 Li pz 14 -6.343130 1 Li s + 10 -4.112875 1 Li s 76 -3.257769 5 Li pz + 132 -3.182443 7 Li px 33 3.025183 2 H s + + Vector 39 Occ=0.000000D+00 E=-1.805121D-02 + MO Center= -3.1D-01, 1.5D+00, -3.2D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.626617 7 Li s 73 19.408913 5 Li s + 17 8.618178 1 Li pz 15 -8.391725 1 Li px + 69 -5.603731 5 Li s 127 5.592976 7 Li s + 13 -3.752307 1 Li pz 11 3.717977 1 Li px + 75 -3.651417 5 Li py 133 3.617773 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.770907D-02 + MO Center= 4.9D-01, -8.3D-02, 4.8D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -26.233916 6 Li s 14 25.495170 1 Li s + 98 -7.836800 6 Li s 15 3.648122 1 Li px + 17 3.490590 1 Li pz 103 3.445509 6 Li px + 105 3.445741 6 Li pz 99 3.319826 6 Li px + 101 3.268939 6 Li pz 43 -3.098869 3 H s + + Vector 41 Occ=0.000000D+00 E=-1.614735D-02 + MO Center= 3.5D-01, 6.3D-01, 3.5D-01, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.187554 1 Li s 73 -14.145983 5 Li s + 131 -13.924775 7 Li s 102 -12.806688 6 Li s + 16 5.523886 1 Li py 74 3.393861 5 Li px + 134 3.385222 7 Li pz 15 2.379713 1 Li px + 17 2.253261 1 Li pz 103 2.242118 6 Li px + + Vector 42 Occ=0.000000D+00 E= 1.968077D-03 + MO Center= -4.1D-01, -1.8D+00, -4.2D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.841609 5 Li s 131 -16.828090 7 Li s + 17 8.578098 1 Li pz 15 -8.382621 1 Li px + 75 -2.782263 5 Li py 133 2.788621 7 Li py + 134 2.079740 7 Li pz 74 -2.052071 5 Li px + 33 -1.945933 2 H s 53 1.914867 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.277901D-03 + MO Center= -3.2D-01, -4.6D-01, -3.1D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.602276 6 Li s 14 -4.502883 1 Li s + 10 4.189464 1 Li s 69 -4.042782 5 Li s + 127 -4.038942 7 Li s 53 1.969203 4 H s + 33 1.940689 2 H s 128 -1.750035 7 Li px + 72 -1.731937 5 Li pz 98 -1.651986 6 Li s + + Vector 44 Occ=0.000000D+00 E= 7.660030D-03 + MO Center= 1.7D-01, -1.5D+00, 1.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.674439 1 Li s 73 -17.663874 5 Li s + 131 -17.523617 7 Li s 102 9.139355 6 Li s + 98 -7.152914 6 Li s 10 5.803644 1 Li s + 16 3.915513 1 Li py 76 -3.567688 5 Li pz + 132 -3.516967 7 Li px 69 -3.221166 5 Li s + + Vector 45 Occ=0.000000D+00 E= 1.251548D-02 + MO Center= -9.7D-01, -1.4D+00, -9.9D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.292656 5 Li s 11 1.282886 1 Li px + 13 -1.256793 1 Li pz 127 1.215903 7 Li s + 72 -1.128775 5 Li pz 128 1.089892 7 Li px + 15 -1.020515 1 Li px 105 -1.001432 6 Li pz + 17 0.916005 1 Li pz 103 0.864786 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.398621D-02 + MO Center= 2.2D-01, 7.9D-01, 2.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.222364 1 Li s 73 -8.010524 5 Li s + 10 -7.816042 1 Li s 131 -7.580780 7 Li s + 102 -6.413452 6 Li s 98 3.552030 6 Li s + 69 3.028082 5 Li s 127 2.980103 7 Li s + 15 2.500501 1 Li px 17 2.403172 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.650645D-02 + MO Center= -3.2D-01, -1.6D+00, -2.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.663504 7 Li s 73 11.375034 5 Li s + 33 -6.566481 2 H s 53 6.527012 4 H s + 127 2.470365 7 Li s 69 -2.344298 5 Li s + 17 2.265391 1 Li pz 15 -2.201242 1 Li px + 132 -2.197688 7 Li px 76 2.132533 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.114025D-02 + MO Center= -1.1D+00, -6.4D-01, -1.1D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.276702 1 Li s 73 -7.074600 5 Li s + 131 -7.099286 7 Li s 16 3.072933 1 Li py + 15 2.932845 1 Li px 17 2.911411 1 Li pz + 98 -2.897073 6 Li s 10 -2.740646 1 Li s + 76 -1.914048 5 Li pz 132 -1.908790 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.744318D-02 + MO Center= 1.5D-02, -7.7D-01, 6.7D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.035454 7 Li s 73 4.965088 5 Li s + 103 -2.380528 6 Li px 105 2.285175 6 Li pz + 99 1.953148 6 Li px 127 1.950280 7 Li s + 101 -1.933634 6 Li pz 69 -1.846981 5 Li s + 132 -1.534278 7 Li px 76 1.489220 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.785115D-02 + MO Center= 1.8D-01, -9.0D-01, 1.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.092441 6 Li s 14 -19.617885 1 Li s + 98 -11.182904 6 Li s 103 -3.881060 6 Li px + 105 -3.876319 6 Li pz 10 3.616104 1 Li s + 69 3.383761 5 Li s 127 3.305699 7 Li s + 15 -3.223497 1 Li px 17 -3.175570 1 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.454940D-02 + MO Center= -3.9D-01, -6.1D-01, -3.8D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.092694 6 Li s 131 -3.847165 7 Li s + 10 -3.527841 1 Li s 73 -3.476856 5 Li s + 33 2.926512 2 H s 53 2.934425 4 H s + 98 2.725147 6 Li s 14 2.154108 1 Li s + 100 1.992503 6 Li py 43 1.861950 3 H s + + Vector 52 Occ=0.000000D+00 E= 3.779152D-02 + MO Center= -6.7D-01, -2.4D-01, -6.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.265716 5 Li s 131 -28.180451 7 Li s + 17 8.913651 1 Li pz 15 -8.755202 1 Li px + 69 -4.328011 5 Li s 127 4.324264 7 Li s + 134 3.939577 7 Li pz 74 -3.883921 5 Li px + 76 3.829780 5 Li pz 132 -3.783128 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.111987D-02 + MO Center= -4.2D-01, -2.0D+00, -4.1D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.657256 1 Li s 102 -14.456915 6 Li s + 131 -13.730236 7 Li s 73 -13.606319 5 Li s + 10 -4.206893 1 Li s 33 4.160274 2 H s + 53 4.153594 4 H s 16 3.566000 1 Li py + 15 3.358554 1 Li px 17 3.359338 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.059968D-02 + MO Center= -5.8D-01, -1.4D+00, -5.7D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.135161 1 Li s 73 -11.736990 5 Li s + 131 -11.778905 7 Li s 10 -11.544398 1 Li s + 69 5.037156 5 Li s 127 5.045979 7 Li s + 33 -3.947831 2 H s 53 -3.927903 4 H s + 16 3.213156 1 Li py 102 -2.720014 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.392909D-02 + MO Center= -7.5D-01, -7.3D-01, -7.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.545793 6 Li s 14 -6.750990 1 Li s + 10 -4.761006 1 Li s 98 -4.480434 6 Li s + 12 -3.201244 1 Li py 127 3.060632 7 Li s + 69 2.952081 5 Li s 53 2.904847 4 H s + 33 2.814272 2 H s 15 -1.944114 1 Li px + + Vector 56 Occ=0.000000D+00 E= 5.792793D-02 + MO Center= 1.5D-01, -4.5D-01, 1.4D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.855039 5 Li s 131 -11.761451 7 Li s + 33 -4.584138 2 H s 53 4.519768 4 H s + 69 -4.345511 5 Li s 127 4.245038 7 Li s + 17 2.981180 1 Li pz 15 -2.922904 1 Li px + 76 2.439810 5 Li pz 132 -2.407330 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.352436D-02 + MO Center= -6.8D-01, -1.4D+00, -6.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.378100 1 Li s 33 -7.548452 2 H s + 53 -7.542091 4 H s 102 -4.833359 6 Li s + 10 4.250554 1 Li s 11 2.440980 1 Li px + 13 2.369965 1 Li pz 127 2.331623 7 Li s + 69 2.293295 5 Li s 131 -1.986135 7 Li s + + Vector 58 Occ=0.000000D+00 E= 7.684941D-02 + MO Center= 4.2D-01, 3.0D+00, 4.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 20.656012 6 Li s 14 -13.455594 1 Li s + 150 -5.427796 8 H s 43 5.342354 3 H s + 73 -4.113741 5 Li s 103 -3.271742 6 Li px + 105 -3.184801 6 Li pz 131 -3.040586 7 Li s + 98 2.783366 6 Li s 42 -2.699773 3 H s + + Vector 59 Occ=0.000000D+00 E= 7.706003D-02 + MO Center= -8.6D-01, -1.0D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.996976 7 Li s 73 5.540775 5 Li s + 127 5.079987 7 Li s 69 -5.021917 5 Li s + 13 -3.792571 1 Li pz 11 3.587847 1 Li px + 15 -3.219379 1 Li px 17 2.931764 1 Li pz + 130 -1.866404 7 Li pz 70 1.819549 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.282613D-02 + MO Center= 2.9D-01, -7.7D-01, 2.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.703633 1 Li s 98 -7.159170 6 Li s + 10 5.606616 1 Li s 131 -5.186088 7 Li s + 73 -5.145382 5 Li s 69 -2.995171 5 Li s + 33 2.944889 2 H s 53 2.953131 4 H s + 127 -2.950234 7 Li s 99 2.197951 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.158082D-01 + MO Center= -6.0D-01, -4.5D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.433344 7 Li s 73 1.407246 5 Li s + 52 0.942192 4 H s 32 -0.929004 2 H s + 33 0.864784 2 H s 53 -0.867742 4 H s + 13 -0.666460 1 Li pz 11 0.650826 1 Li px + 83 0.518948 5 Li dxx 17 0.513721 1 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.188622D-01 + MO Center= -2.5D-01, -8.6D-01, -2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.552858 1 Li s 102 -3.371270 6 Li s + 53 1.914833 4 H s 33 1.851762 2 H s + 69 -1.213698 5 Li s 127 -1.208599 7 Li s + 94 -0.879978 6 Li s 15 0.825347 1 Li px + 17 0.804106 1 Li pz 12 0.652267 1 Li py + + Vector 63 Occ=0.000000D+00 E= 1.297909D-01 + MO Center= 6.3D-03, -9.4D-01, -1.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.687776 2 H s 53 -4.622354 4 H s + 13 -1.173638 1 Li pz 11 1.152470 1 Li px + 73 -0.908927 5 Li s 131 0.896184 7 Li s + 32 -0.806095 2 H s 52 0.810060 4 H s + 116 0.596008 6 Li dyz 113 -0.588710 6 Li dxy + + Vector 64 Occ=0.000000D+00 E= 1.425316D-01 + MO Center= -5.5D-01, -8.4D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.778149 1 Li s 98 -2.722857 6 Li s + 53 1.849071 4 H s 33 1.822110 2 H s + 69 -1.790973 5 Li s 127 -1.783469 7 Li s + 14 -1.367846 1 Li s 6 -1.011280 1 Li s + 99 0.937355 6 Li px 101 0.928306 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.643281D-01 + MO Center= -6.3D-01, -4.5D-01, -6.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.046136 5 Li s 131 -3.025392 7 Li s + 33 -2.695152 2 H s 53 2.698734 4 H s + 17 1.341629 1 Li pz 15 -1.322388 1 Li px + 85 -0.859224 5 Li dxz 143 0.856773 7 Li dxz + 65 -0.727965 5 Li s 123 0.723737 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.693153D-01 + MO Center= -3.8D-01, -6.5D-01, -4.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.315975 1 Li s 98 -3.498850 6 Li s + 33 2.510488 2 H s 53 2.452625 4 H s + 69 -2.012721 5 Li s 127 -2.017714 7 Li s + 102 1.928295 6 Li s 73 -1.565470 5 Li s + 131 -1.500174 7 Li s 14 1.449000 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.740960D-01 + MO Center= 1.1D-01, -7.9D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.207489 7 Li s 73 1.178915 5 Li s + 116 -0.872397 6 Li dyz 113 0.855947 6 Li dxy + 142 0.767884 7 Li dxy 87 -0.758061 5 Li dyz + 84 -0.713343 5 Li dxy 145 0.715398 7 Li dyz + 15 -0.622944 1 Li px 17 0.625998 1 Li pz + + Vector 68 Occ=0.000000D+00 E= 2.047981D-01 + MO Center= 5.2D-02, -9.5D-01, 5.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.874693 1 Li s 102 3.567107 6 Li s + 98 -2.867301 6 Li s 33 2.353304 2 H s + 53 2.336160 4 H s 73 -1.991804 5 Li s + 131 -1.970565 7 Li s 69 -1.640476 5 Li s + 127 -1.631352 7 Li s 11 0.975450 1 Li px + + Vector 69 Occ=0.000000D+00 E= 2.108921D-01 + MO Center= -2.6D-02, -1.0D+00, -2.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.967858 1 Li s 33 3.313324 2 H s + 53 3.291918 4 H s 69 -2.315989 5 Li s + 127 -2.321611 7 Li s 102 -2.070324 6 Li s + 73 -1.699009 5 Li s 131 -1.684383 7 Li s + 114 1.391516 6 Li dxz 98 -1.318091 6 Li s + + Vector 70 Occ=0.000000D+00 E= 2.183385D-01 + MO Center= -4.9D-01, -1.1D+00, -5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.248344 4 H s 33 2.192725 2 H s + 131 1.575979 7 Li s 73 -1.539502 5 Li s + 17 -1.191384 1 Li pz 15 1.164141 1 Li px + 69 -1.113433 5 Li s 127 1.072950 7 Li s + 145 1.046863 7 Li dyz 84 -1.039025 5 Li dxy + + Vector 71 Occ=0.000000D+00 E= 2.219275D-01 + MO Center= 1.9D-01, -1.1D+00, 1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.147775 6 Li s 14 -3.036468 1 Li s + 73 2.143817 5 Li s 10 2.122633 1 Li s + 131 2.119242 7 Li s 127 -1.942133 7 Li s + 33 -1.931280 2 H s 69 -1.919473 5 Li s + 53 -1.871709 4 H s 102 -1.401559 6 Li s + + Vector 72 Occ=0.000000D+00 E= 2.443402D-01 + MO Center= -2.7D-01, -1.3D+00, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.672679 2 H s 53 -2.665225 4 H s + 32 2.150255 2 H s 52 -2.151290 4 H s + 73 -1.894776 5 Li s 131 1.896706 7 Li s + 69 1.724570 5 Li s 127 -1.730545 7 Li s + 24 1.141183 1 Li dxx 29 -1.142424 1 Li dzz + + Vector 73 Occ=0.000000D+00 E= 2.482316D-01 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.828323 1 Li s 98 -4.696513 6 Li s + 33 3.880197 2 H s 53 3.851027 4 H s + 102 -2.106942 6 Li s 6 -1.858203 1 Li s + 99 1.266252 6 Li px 101 1.254583 6 Li pz + 131 -1.258770 7 Li s 73 -1.233768 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.574889D-01 + MO Center= -5.0D-01, -8.8D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.429983 7 Li s 69 1.412166 5 Li s + 53 -1.182061 4 H s 33 1.134591 2 H s + 24 -0.965843 1 Li dxx 29 0.968062 1 Li dzz + 128 -0.777283 7 Li px 72 0.766301 5 Li pz + 113 -0.729976 6 Li dxy 116 0.719554 6 Li dyz + + Vector 75 Occ=0.000000D+00 E= 2.824795D-01 + MO Center= -5.3D-01, -5.8D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.826055 1 Li s 102 -4.481190 6 Li s + 131 -3.107929 7 Li s 73 -3.088693 5 Li s + 10 2.687079 1 Li s 33 -1.503655 2 H s + 53 -1.480351 4 H s 12 1.225926 1 Li py + 25 1.121515 1 Li dxy 28 1.116823 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.867860D-01 + MO Center= 1.0D-01, -1.1D+00, 8.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.203132 1 Li s 10 -4.799456 1 Li s + 33 4.289348 2 H s 53 4.278258 4 H s + 32 3.920618 2 H s 52 3.886543 4 H s + 73 -3.842070 5 Li s 131 -3.844812 7 Li s + 94 -3.327655 6 Li s 102 2.237295 6 Li s + + Vector 77 Occ=0.000000D+00 E= 3.103484D-01 + MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.610816 1 Li s 102 -8.957768 6 Li s + 10 -6.204766 1 Li s 94 4.528432 6 Li s + 98 4.224790 6 Li s 6 -3.506209 1 Li s + 95 -3.446678 6 Li px 97 -3.381348 6 Li pz + 7 -3.296715 1 Li px 9 -3.239462 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.170097D-01 + MO Center= -4.4D-02, -9.6D-01, -6.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.571057 5 Li s 131 -6.537738 7 Li s + 32 -5.264844 2 H s 52 5.263880 4 H s + 33 -4.772120 2 H s 53 4.775820 4 H s + 97 2.920408 6 Li pz 65 -2.884362 5 Li s + 95 -2.885049 6 Li px 123 2.857049 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.430519D-01 + MO Center= -1.5D-01, -1.0D+00, -1.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.742670 6 Li s 73 -3.724507 5 Li s + 131 -3.722932 7 Li s 65 3.104466 5 Li s + 123 3.108083 7 Li s 26 3.039447 1 Li dxz + 127 2.613230 7 Li s 69 2.593438 5 Li s + 10 -2.560167 1 Li s 94 -2.048386 6 Li s + + Vector 80 Occ=0.000000D+00 E= 3.458799D-01 + MO Center= 3.3D-01, 2.5D+00, 3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.232553 1 Li s 102 -5.247027 6 Li s + 73 -2.761967 5 Li s 131 -2.751190 7 Li s + 98 2.035699 6 Li s 94 1.928288 6 Li s + 6 -1.738204 1 Li s 42 -1.701974 3 H s + 149 -1.537111 8 H s 95 -1.398205 6 Li px + + Vector 81 Occ=0.000000D+00 E= 3.580989D-01 + MO Center= -4.3D-01, -1.3D-01, -4.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.527309 5 Li s 131 -9.536087 7 Li s + 9 -3.185261 1 Li pz 7 3.118988 1 Li px + 17 2.719717 1 Li pz 65 -2.724957 5 Li s + 123 2.713822 7 Li s 15 -2.668746 1 Li px + 66 2.309066 5 Li px 126 -2.312416 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.636175D-01 + MO Center= -4.8D-01, 5.6D-02, -4.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.455680 1 Li s 102 -2.767192 6 Li s + 6 -2.281075 1 Li s 10 -2.041360 1 Li s + 123 -1.894737 7 Li s 65 -1.854823 5 Li s + 98 1.662245 6 Li s 27 1.148234 1 Li dyy + 144 1.088603 7 Li dyy 86 1.069431 5 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.699988D-01 + MO Center= -7.4D-01, -9.3D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.545374 7 Li s 73 1.485040 5 Li s + 69 1.334517 5 Li s 127 -1.305830 7 Li s + 13 1.188069 1 Li pz 11 -1.168655 1 Li px + 28 0.937994 1 Li dyz 25 -0.931412 1 Li dxy + 70 -0.818595 5 Li px 130 0.817122 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.826630D-01 + MO Center= -2.1D-01, -7.8D-01, -1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.560387 1 Li s 102 -3.737792 6 Li s + 73 -2.256158 5 Li s 131 -2.226682 7 Li s + 32 1.781692 2 H s 52 1.764224 4 H s + 94 -1.472114 6 Li s 98 -1.358310 6 Li s + 124 -1.013082 7 Li px 68 -1.006827 5 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.847378D-01 + MO Center= 7.3D-02, -7.6D-01, 3.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042363 2 H s 53 -0.997289 4 H s + 9 0.731250 1 Li pz 66 -0.733869 5 Li px + 126 0.724154 7 Li pz 7 -0.709711 1 Li px + 28 0.589267 1 Li dyz 25 -0.577417 1 Li dxy + 31 0.530766 2 H s 51 -0.531169 4 H s + + Vector 86 Occ=0.000000D+00 E= 3.940951D-01 + MO Center= -3.7D-01, -1.2D+00, -3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.430475 1 Li s 131 -2.628994 7 Li s + 73 -2.610316 5 Li s 94 -2.386684 6 Li s + 53 -1.924645 4 H s 33 -1.908610 2 H s + 112 1.679618 6 Li dxx 117 1.687326 6 Li dzz + 115 1.658729 6 Li dyy 69 1.301084 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.965351D-01 + MO Center= -9.6D-02, -2.7D-01, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.779010 5 Li s 131 -1.780719 7 Li s + 9 1.265854 1 Li pz 7 -1.254665 1 Li px + 65 -1.153533 5 Li s 123 1.145502 7 Li s + 83 1.135072 5 Li dxx 146 -1.139827 7 Li dzz + 66 -1.071424 5 Li px 126 1.062150 7 Li pz + + Vector 88 Occ=0.000000D+00 E= 4.038224D-01 + MO Center= -4.4D-01, -6.1D-01, -4.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.858169 1 Li s 33 -2.428071 2 H s + 53 -2.421804 4 H s 98 2.250836 6 Li s + 102 -2.204292 6 Li s 10 -2.120907 1 Li s + 6 -1.926083 1 Li s 7 -1.334241 1 Li px + 9 -1.301174 1 Li pz 95 -1.264711 6 Li px + + Vector 89 Occ=0.000000D+00 E= 4.140678D-01 + MO Center= 5.9D-01, -8.3D-01, 5.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.040653 1 Li s 102 -3.362794 6 Li s + 96 1.518644 6 Li py 33 1.308508 2 H s + 10 -1.281129 1 Li s 131 -1.287373 7 Li s + 53 1.232706 4 H s 73 -1.232368 5 Li s + 92 -1.079709 6 Li py 94 -1.027699 6 Li s + + Vector 90 Occ=0.000000D+00 E= 4.175869D-01 + MO Center= -7.9D-01, -7.8D-01, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.934636 1 Li pz 7 2.881987 1 Li px + 53 2.269426 4 H s 33 -2.238422 2 H s + 73 -2.005738 5 Li s 131 1.982645 7 Li s + 146 1.984973 7 Li dzz 83 -1.947311 5 Li dxx + 126 -1.809558 7 Li pz 66 1.766101 5 Li px + + Vector 91 Occ=0.000000D+00 E= 4.223973D-01 + MO Center= -1.0D-01, -1.3D+00, -1.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.802221 1 Li s 26 -4.005103 1 Li dxz + 7 -2.928705 1 Li px 9 -2.868185 1 Li pz + 6 -2.818895 1 Li s 73 -2.794884 5 Li s + 95 -2.788002 6 Li px 131 -2.778038 7 Li s + 97 -2.719750 6 Li pz 114 2.459679 6 Li dxz + + Vector 92 Occ=0.000000D+00 E= 4.451195D-01 + MO Center= -6.9D-01, -1.6D+00, -6.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.714565 1 Li s 131 -3.733182 7 Li s + 73 -3.676973 5 Li s 102 -2.990081 6 Li s + 32 -2.761207 2 H s 52 -2.516027 4 H s + 6 -1.893567 1 Li s 8 -1.829842 1 Li py + 26 1.450202 1 Li dxz 29 1.434877 1 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.458577D-01 + MO Center= 4.8D-02, -5.3D-01, 1.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.747857 4 H s 32 3.637715 2 H s + 7 3.045891 1 Li px 9 -3.035433 1 Li pz + 95 2.181416 6 Li px 97 -2.189944 6 Li pz + 127 -1.763434 7 Li s 69 1.747452 5 Li s + 123 -1.571150 7 Li s 65 1.537391 5 Li s + + Vector 94 Occ=0.000000D+00 E= 4.599829D-01 + MO Center= -5.1D-01, -1.3D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.449259 4 H s 32 4.353641 2 H s + 97 1.762823 6 Li pz 95 1.742560 6 Li px + 117 -1.751101 6 Li dzz 112 -1.726325 6 Li dxx + 67 1.638741 5 Li py 68 -1.620593 5 Li pz + 124 -1.610948 7 Li px 125 1.617138 7 Li py + + Vector 95 Occ=0.000000D+00 E= 4.692514D-01 + MO Center= -1.6D-01, 4.8D-01, -1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.368323 1 Li dxx 29 3.365410 1 Li dzz + 6 -2.629112 1 Li s 98 2.275476 6 Li s + 7 2.078875 1 Li px 9 2.038840 1 Li pz + 14 -2.043993 1 Li s 27 2.016897 1 Li dyy + 10 -1.954735 1 Li s 95 1.746751 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.733095D-01 + MO Center= 2.3D-01, 2.2D+00, 2.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.133260 7 Li s 73 3.084935 5 Li s + 32 3.035682 2 H s 52 -3.009165 4 H s + 69 -1.734295 5 Li s 127 1.738226 7 Li s + 9 -1.681779 1 Li pz 7 1.619724 1 Li px + 97 -1.045531 6 Li pz 95 1.005612 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.926283D-01 + MO Center= 7.7D-02, -8.7D-01, 8.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.872432 2 H s 52 -3.813164 4 H s + 68 1.994289 5 Li pz 124 -1.996370 7 Li px + 33 -1.774057 2 H s 53 1.765376 4 H s + 88 1.629823 5 Li dzz 141 -1.635834 7 Li dxx + 131 1.390784 7 Li s 73 -1.362745 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.115199D-01 + MO Center= -6.9D-04, 1.5D+00, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.895387 6 Li s 14 -2.556922 1 Li s + 24 -2.308715 1 Li dxx 29 -2.315540 1 Li dzz + 33 -2.191501 2 H s 53 -2.194100 4 H s + 95 -1.784598 6 Li px 97 -1.768534 6 Li pz + 8 -1.640324 1 Li py 27 -1.580629 1 Li dyy + + Vector 99 Occ=0.000000D+00 E= 5.211087D-01 + MO Center= 2.9D-01, 1.6D+00, 3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.834039 6 Li s 14 -5.062436 1 Li s + 42 -3.007971 3 H s 149 2.988170 8 H s + 43 2.782033 3 H s 150 -2.618040 8 H s + 33 2.380327 2 H s 53 2.385336 4 H s + 98 -2.108978 6 Li s 32 -1.903184 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.606428D-01 + MO Center= 2.4D-04, 5.1D-02, -6.1D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.035468 6 Li s 14 4.646376 1 Li s + 98 -3.219564 6 Li s 33 3.022453 2 H s + 53 3.023765 4 H s 10 2.505387 1 Li s + 26 -2.326552 1 Li dxz 95 -2.144462 6 Li px + 149 -2.135532 8 H s 97 -2.113089 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.868262D-01 + MO Center= -5.7D-01, -1.3D+00, -5.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.837936 1 Li pz 7 2.785104 1 Li px + 53 -2.066645 4 H s 33 2.043122 2 H s + 123 2.025160 7 Li s 65 -2.012360 5 Li s + 131 1.808028 7 Li s 73 -1.769423 5 Li s + 28 -1.563403 1 Li dyz 25 1.548025 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.939350D-01 + MO Center= 1.5D-02, -8.8D-01, 7.6D-03, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.879219 6 Li s 102 3.225062 6 Li s + 73 -2.887617 5 Li s 131 -2.863984 7 Li s + 14 2.835019 1 Li s 6 2.305311 1 Li s + 33 2.052789 2 H s 53 2.033731 4 H s + 112 -1.988545 6 Li dxx 117 -1.982730 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.286690D-01 + MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.363836 4 H s 32 3.303540 2 H s + 65 1.236715 5 Li s 123 -1.200619 7 Li s + 69 -1.099403 5 Li s 127 1.096211 7 Li s + 97 -1.001115 6 Li pz 95 0.937925 6 Li px + 131 -0.930633 7 Li s 73 0.924855 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.390138D-01 + MO Center= 1.1D-01, -9.9D-01, 1.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.738381 6 Li s 32 -2.092768 2 H s + 52 -1.966924 4 H s 14 1.504936 1 Li s + 95 -1.272842 6 Li px 123 1.260615 7 Li s + 97 -1.222948 6 Li pz 65 1.194250 5 Li s + 98 -1.182424 6 Li s 10 1.138404 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.789993D-01 + MO Center= -1.6D-01, -1.4D+00, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.598464 2 H s 52 -2.559149 4 H s + 9 -2.452905 1 Li pz 7 2.421276 1 Li px + 24 1.401177 1 Li dxx 29 -1.394128 1 Li dzz + 25 1.025906 1 Li dxy 28 -1.028566 1 Li dyz + 69 0.851175 5 Li s 127 -0.840731 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.089525D-01 + MO Center= 3.5D-01, 2.1D+00, 3.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.663671 1 Li s 102 -1.199302 6 Li s + 6 -1.004804 1 Li s 94 0.938394 6 Li s + 7 -0.734331 1 Li px 9 -0.719210 1 Li pz + 41 0.632338 3 H s 148 0.603783 8 H s + 154 0.559344 8 H px 156 0.558773 8 H pz + + Vector 107 Occ=0.000000D+00 E= 8.138005D-01 + MO Center= 1.1D-01, -1.1D+00, 1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.177098 2 H s 52 -1.164462 4 H s + 65 1.045033 5 Li s 123 -1.048336 7 Li s + 69 0.849788 5 Li s 127 -0.853829 7 Li s + 9 -0.688232 1 Li pz 73 -0.676178 5 Li s + 131 0.676042 7 Li s 37 -0.672439 2 H px + + Vector 108 Occ=0.000000D+00 E= 8.303372D-01 + MO Center= 1.1D-01, 4.3D-01, 8.2D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.033643 4 H s 32 1.995438 2 H s + 33 -1.256482 2 H s 53 -1.257043 4 H s + 6 -1.201295 1 Li s 65 -1.142039 5 Li s + 123 -1.115854 7 Li s 98 0.867900 6 Li s + 27 0.667599 1 Li dyy 102 -0.538317 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.319193D-01 + MO Center= 4.9D-01, 3.4D+00, 5.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852243 3 H px 49 -0.850034 3 H pz + 154 -0.844242 8 H px 156 0.841864 8 H pz + 131 -0.610138 7 Li s 73 0.603750 5 Li s + 32 0.338224 2 H s 52 -0.320046 4 H s + 7 0.295541 1 Li px 9 -0.296658 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.426992D-01 + MO Center= 4.1D-01, 2.7D+00, 4.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.167364 6 Li s 10 -1.423826 1 Li s + 102 -1.229785 6 Li s 48 -1.115652 3 H py + 155 1.102333 8 H py 14 0.969543 1 Li s + 52 0.944274 4 H s 32 0.905334 2 H s + 65 -0.669102 5 Li s 123 -0.652162 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.873664D-01 + MO Center= 6.8D-02, -9.2D-01, 7.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.893961 6 Li s 33 1.330074 2 H s + 53 1.318461 4 H s 115 -1.039166 6 Li dyy + 65 -1.003849 5 Li s 123 -0.998801 7 Li s + 32 -0.932843 2 H s 52 -0.908855 4 H s + 37 -0.636649 2 H px 59 -0.638939 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.123192D+00 + MO Center= -7.5D-01, -2.4D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.065545 7 Li dyz 78 1.020167 5 Li dxy + 79 0.737976 5 Li dxz 137 -0.730323 7 Li dxz + 145 0.516019 7 Li dyz 84 -0.490348 5 Li dxy + 65 0.413353 5 Li s 123 -0.410436 7 Li s + 85 -0.391626 5 Li dxz 143 0.389308 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.126701D+00 + MO Center= -6.3D-01, -2.7D-01, -7.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.952041 1 Li s 6 -2.433208 1 Li s + 78 -1.352912 5 Li dxy 139 -1.322168 7 Li dyz + 73 -1.247178 5 Li s 131 -1.239671 7 Li s + 84 0.790451 5 Li dxy 145 0.777463 7 Li dyz + 27 0.771205 1 Li dyy 98 -0.727564 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.134542D+00 + MO Center= -6.7D-01, -2.6D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.802804 7 Li dxz 79 0.771377 5 Li dxz + 77 0.631171 5 Li dxx 140 -0.622396 7 Li dzz + 143 0.391343 7 Li dxz 138 0.387005 7 Li dyy + 80 -0.383476 5 Li dyy 85 -0.373081 5 Li dxz + 136 0.353334 7 Li dxy 81 -0.347592 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.145432D+00 + MO Center= -4.2D-01, -4.4D-01, -4.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.546665 1 Li s 10 1.467523 1 Li s + 14 -1.145170 1 Li s 98 -0.969603 6 Li s + 137 -0.840585 7 Li dxz 79 -0.834591 5 Li dxz + 27 -0.514060 1 Li dyy 102 0.516168 6 Li s + 7 0.498810 1 Li px 80 0.499490 5 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.154448D+00 + MO Center= 3.0D-01, -1.1D+00, 3.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.981812 1 Li s 10 2.537794 1 Li s + 94 -2.266986 6 Li s 98 -2.122601 6 Li s + 123 -2.076129 7 Li s 65 -2.023654 5 Li s + 27 -1.683338 1 Li dyy 102 1.362789 6 Li s + 24 -1.297761 1 Li dxx 29 -1.293517 1 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.158529D+00 + MO Center= 6.9D-02, -7.4D-01, 7.8D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.475900 1 Li s 10 2.227466 1 Li s + 94 1.544442 6 Li s 33 -1.129353 2 H s + 53 -1.077563 4 H s 102 -1.068988 6 Li s + 65 -0.903954 5 Li s 123 -0.863778 7 Li s + 107 -0.806952 6 Li dxy 110 -0.778389 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.160293D+00 + MO Center= -9.0D-02, -6.0D-01, -2.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.984587 4 H s 33 -1.757853 2 H s + 65 -1.584482 5 Li s 123 1.349427 7 Li s + 52 1.154109 4 H s 32 -1.121674 2 H s + 131 -0.893295 7 Li s 81 -0.843771 5 Li dyz + 73 0.796099 5 Li s 136 0.791906 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.161599D+00 + MO Center= 4.6D-01, -1.1D+00, 5.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.507514 6 Li s 98 1.756159 6 Li s + 115 -1.550896 6 Li dyy 123 1.423978 7 Li s + 33 -1.314370 2 H s 65 1.299302 5 Li s + 53 -1.072185 4 H s 117 -0.984092 6 Li dzz + 106 -0.976556 6 Li dxx 111 -0.920636 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.176249D+00 + MO Center= -4.8D-01, -4.6D-01, -4.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.555461 5 Li s 123 -2.549711 7 Li s + 73 -1.519666 5 Li s 131 1.520102 7 Li s + 69 1.148857 5 Li s 127 -1.143100 7 Li s + 144 1.040471 7 Li dyy 86 -1.027502 5 Li dyy + 135 0.777351 7 Li dxx 82 -0.769723 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.177427D+00 + MO Center= 3.2D-01, -9.5D-01, 3.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.605674 1 Li s 108 -1.522112 6 Li dxz + 123 -1.465862 7 Li s 65 -1.394898 5 Li s + 114 1.347959 6 Li dxz 33 1.290506 2 H s + 53 1.267059 4 H s 6 -1.179567 1 Li s + 94 0.888161 6 Li s 98 -0.833596 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.180176D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.367460 6 Li dyz 107 1.358590 6 Li dxy + 123 1.134003 7 Li s 65 -1.128000 5 Li s + 53 -1.111147 4 H s 33 1.084780 2 H s + 32 0.986194 2 H s 52 -0.986912 4 H s + 113 -0.745772 6 Li dxy 116 0.746927 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.183569D+00 + MO Center= -6.7D-01, -2.8D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.445614 5 Li s 123 -1.432230 7 Li s + 73 -1.227748 5 Li s 131 1.222372 7 Li s + 32 1.151595 2 H s 52 -1.140387 4 H s + 69 0.699272 5 Li s 97 -0.696516 6 Li pz + 127 -0.697114 7 Li s 87 -0.685916 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.201609D+00 + MO Center= -5.6D-01, -7.9D-01, -5.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.068050 6 Li s 10 -1.781883 1 Li s + 98 -1.579929 6 Li s 33 1.326618 2 H s + 53 1.320388 4 H s 112 -1.129182 6 Li dxx + 117 -1.123233 6 Li dzz 14 0.853214 1 Li s + 6 -0.693822 1 Li s 95 0.667758 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.214842D+00 + MO Center= -6.5D-01, -1.2D+00, -6.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.211120 6 Li s 65 -2.779202 5 Li s + 123 -2.762958 7 Li s 115 -1.571011 6 Li dyy + 98 1.536778 6 Li s 26 -1.475617 1 Li dxz + 117 -1.319918 6 Li dzz 112 -1.310269 6 Li dxx + 6 -1.236048 1 Li s 102 -1.182582 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.255269D+00 + MO Center= -8.5D-01, -1.5D+00, -8.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.003003 1 Li s 94 -1.695390 6 Li s + 19 -1.307681 1 Li dxy 22 -1.275588 1 Li dyz + 32 0.878737 2 H s 52 0.870151 4 H s + 25 0.820285 1 Li dxy 28 0.796356 1 Li dyz + 65 -0.796142 5 Li s 123 -0.769082 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.273313D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.510174 5 Li s 123 -1.487966 7 Li s + 52 1.280736 4 H s 32 -1.272430 2 H s + 9 1.118972 1 Li pz 33 1.114362 2 H s + 53 -1.112405 4 H s 7 -1.093113 1 Li px + 28 1.043349 1 Li dyz 73 -1.027989 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.287192D+00 + MO Center= -7.8D-01, -1.2D+00, -7.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.813443 6 Li s 65 -1.978190 5 Li s + 123 -1.949005 7 Li s 14 -1.443420 1 Li s + 20 1.395980 1 Li dxz 6 -1.235893 1 Li s + 26 -1.159987 1 Li dxz 115 -1.126966 6 Li dyy + 112 -1.093858 6 Li dxx 117 -1.091972 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.322067D+00 + MO Center= -8.8D-01, -1.4D+00, -8.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.383332 5 Li s 123 -3.357604 7 Li s + 28 1.446383 1 Li dyz 25 -1.427612 1 Li dxy + 9 1.269500 1 Li pz 7 -1.245024 1 Li px + 22 -1.200901 1 Li dyz 19 1.184955 1 Li dxy + 73 -1.145023 5 Li s 131 1.148698 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.325717D+00 + MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.346086 3 H s 148 -6.347219 8 H s + 47 2.774812 3 H px 49 2.770779 3 H pz + 154 2.772306 8 H px 156 2.768483 8 H pz + 102 -1.760622 6 Li s 14 1.422241 1 Li s + 123 -1.274495 7 Li s 65 -1.262612 5 Li s + + Vector 131 Occ=0.000000D+00 E= 1.380832D+00 + MO Center= -6.4D-02, -8.1D-01, -1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.889712 5 Li s 123 1.852649 7 Li s + 41 1.179397 3 H s 148 -1.174123 8 H s + 14 0.904324 1 Li s 83 -0.861063 5 Li dxx + 81 0.849429 5 Li dyz 26 -0.844190 1 Li dxz + 146 -0.844945 7 Li dzz 136 0.833033 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.433905D+00 + MO Center= 1.2D-01, -1.0D+00, 1.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.589491 7 Li s 65 5.555694 5 Li s + 146 2.131161 7 Li dzz 83 -2.115217 5 Li dxx + 144 1.998915 7 Li dyy 86 -1.988478 5 Li dyy + 88 -1.876439 5 Li dzz 141 1.884455 7 Li dxx + 135 1.290488 7 Li dxx 82 -1.280837 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.483469D+00 + MO Center= -3.5D-01, -8.1D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.560950 5 Li s 123 11.612059 7 Li s + 6 10.518789 1 Li s 94 10.502628 6 Li s + 88 -4.032160 5 Li dzz 141 -4.044878 7 Li dxx + 144 -3.885888 7 Li dyy 146 -3.885212 7 Li dzz + 83 -3.865543 5 Li dxx 86 -3.871116 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.505868D+00 + MO Center= -6.2D-01, -3.0D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.455807 5 Li s 123 -14.507132 7 Li s + 88 -4.887249 5 Li dzz 141 4.904031 7 Li dxx + 83 -4.732235 5 Li dxx 146 4.751845 7 Li dzz + 86 -4.704673 5 Li dyy 144 4.717750 7 Li dyy + 77 -2.527451 5 Li dxx 140 2.533708 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.534639D+00 + MO Center= 5.5D-01, -1.1D+00, 5.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.060989 6 Li s 65 -8.631624 5 Li s + 123 -8.518361 7 Li s 112 -6.795923 6 Li dxx + 117 -6.782000 6 Li dzz 115 -6.174812 6 Li dyy + 109 -3.520210 6 Li dyy 90 -3.348102 6 Li s + 88 3.067572 5 Li dzz 106 -3.040643 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.600748D+00 + MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.824195 1 Li s 24 -7.452939 1 Li dxx + 29 -7.459106 1 Li dzz 27 -6.848884 1 Li dyy + 65 -6.330243 5 Li s 123 -6.305524 7 Li s + 94 -5.185118 6 Li s 21 -3.715232 1 Li dyy + 2 -3.648089 1 Li s 18 -3.404443 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.238144D+00 + MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.980254 1 Li s 148 1.543960 8 H s + 73 -1.498120 5 Li s 131 -1.502492 7 Li s + 41 1.343746 3 H s 102 -1.186132 6 Li s + 147 -1.150333 8 H s 40 -1.089181 3 H s + 149 -1.093453 8 H s 42 -1.070310 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.356241D+00 + MO Center= 4.8D-01, 3.4D+00, 5.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.830323 6 Li s 41 3.730943 3 H s + 148 -3.643743 8 H s 14 -2.322132 1 Li s + 42 -2.136673 3 H s 149 2.062922 8 H s + 43 1.663808 3 H s 150 -1.633333 8 H s + 40 -1.131134 3 H s 147 1.068432 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.374311D+00 + MO Center= 1.5D-01, -1.3D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.079706 4 H s 32 3.043121 2 H s + 51 -2.013772 4 H s 31 -1.989216 2 H s + 53 -1.752427 4 H s 33 -1.734500 2 H s + 98 1.351105 6 Li s 50 1.173513 4 H s + 30 1.159003 2 H s 69 0.718153 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.396623D+00 + MO Center= 1.4D-01, -1.3D+00, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.310801 2 H s 52 -3.265997 4 H s + 31 -2.024165 2 H s 51 1.998184 4 H s + 33 -1.253520 2 H s 53 1.239217 4 H s + 30 1.174342 2 H s 50 -1.159587 4 H s + 95 0.708435 6 Li px 97 -0.708450 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.218612D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.564108 8 H s 41 0.559759 3 H s + 14 0.528350 1 Li s 44 0.521773 3 H px + 46 0.520955 3 H pz 151 -0.520766 8 H px + 153 -0.520083 8 H pz 47 -0.391073 3 H px + 49 -0.390491 3 H pz 154 0.386954 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536974D+00 + MO Center= 5.0D-01, 3.4D+00, 5.2D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597549 8 H px 153 -0.598136 8 H pz + 44 0.585882 3 H px 46 -0.586634 3 H pz + 127 -0.443467 7 Li s 69 0.436374 5 Li s + 154 -0.292581 8 H px 156 0.292861 8 H pz + 47 -0.288268 3 H px 49 0.288740 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558562D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.845693 6 Li s 45 0.841015 3 H py + 152 0.837163 8 H py 33 0.456317 2 H s + 53 0.457609 4 H s 14 0.432304 1 Li s + 48 -0.423169 3 H py 155 -0.421934 8 H py + 6 -0.410435 1 Li s 94 -0.389500 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.727473D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.940310 2 H s 52 -0.941112 4 H s + 35 -0.831586 2 H py 55 0.832103 4 H py + 38 0.550237 2 H py 58 -0.550446 4 H py + 97 -0.315428 6 Li pz 95 0.309397 6 Li px + 68 0.299180 5 Li pz 124 -0.297530 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.749311D+00 + MO Center= 1.5D-01, -1.3D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.848859 2 H py 55 -0.845061 4 H py + 32 0.798421 2 H s 52 0.790009 4 H s + 38 0.574016 2 H py 58 0.571273 4 H py + 94 -0.537940 6 Li s 95 0.441707 6 Li px + 97 0.432430 6 Li pz 123 -0.386649 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.826049D+00 + MO Center= 1.5D-01, -7.0D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.390652 1 Li s 14 -0.899683 1 Li s + 36 -0.800009 2 H pz 54 -0.803239 4 H px + 10 -0.632703 1 Li s 39 0.605414 2 H pz + 57 0.607772 4 H px 32 -0.597832 2 H s + 52 -0.600720 4 H s 65 0.600289 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.827970D+00 + MO Center= 4.9D-01, 3.4D+00, 5.0D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646441 3 H px 46 -0.646728 3 H pz + 151 -0.634322 8 H px 153 0.634662 8 H pz + 47 -0.469506 3 H px 49 0.469727 3 H pz + 154 0.462105 8 H px 156 -0.462329 8 H pz + 131 0.215953 7 Li s 73 -0.212449 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.835918D+00 + MO Center= 4.4D-01, 2.8D+00, 4.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.853821 3 H py 152 -0.842024 8 H py + 6 -0.717568 1 Li s 48 -0.627872 3 H py + 155 0.620895 8 H py 98 0.578227 6 Li s + 14 0.570609 1 Li s 102 -0.372147 6 Li s + 32 0.335559 2 H s 52 0.323588 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.838966D+00 + MO Center= 1.4D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.025086 4 H s 32 1.017040 2 H s + 54 -0.896267 4 H px 36 0.891237 2 H pz + 9 -0.851673 1 Li pz 7 0.843808 1 Li px + 57 0.690425 4 H px 39 -0.686542 2 H pz + 13 0.396282 1 Li pz 11 -0.389799 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.967683D+00 + MO Center= 3.8D-01, -1.3D+00, -3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.109154 6 Li s 56 0.904463 4 H pz + 65 -0.901722 5 Li s 59 -0.798987 4 H pz + 34 0.732815 2 H px 123 -0.692698 7 Li s + 37 -0.646775 2 H px 115 -0.583509 6 Li dyy + 14 0.561189 1 Li s 6 0.490170 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.970845D+00 + MO Center= -8.5D-02, -1.3D+00, 3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.178301 7 Li s 65 -1.018411 5 Li s + 34 -0.954580 2 H px 37 0.849166 2 H px + 56 0.793150 4 H pz 59 -0.705410 4 H pz + 73 0.350755 5 Li s 131 -0.334069 7 Li s + 35 0.303897 2 H py 95 0.287078 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.303506D+00 + MO Center= -2.2D-01, -7.6D-01, -2.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.751811 5 Li s 123 2.748204 7 Li s + 94 2.706656 6 Li s 6 -1.771062 1 Li s + 60 -0.874111 5 Li s 118 -0.873053 7 Li s + 89 -0.856959 6 Li s 83 -0.701903 5 Li dxx + 86 -0.697907 5 Li dyy 115 -0.699400 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337483D+00 + MO Center= -6.7D-01, -2.6D-01, -6.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.396088 5 Li s 123 -3.399014 7 Li s + 60 -1.135044 5 Li s 118 1.135745 7 Li s + 73 1.089973 5 Li s 131 -1.087880 7 Li s + 86 -0.891537 5 Li dyy 88 -0.894641 5 Li dzz + 141 0.895904 7 Li dxx 144 0.892581 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.382867D+00 + MO Center= -1.3D-01, -9.9D-01, -1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.174893 1 Li s 94 -2.062665 6 Li s + 65 1.852209 5 Li s 123 1.848741 7 Li s + 14 1.137927 1 Li s 102 -1.049026 6 Li s + 89 0.939539 6 Li s 90 -0.832163 6 Li s + 1 -0.781224 1 Li s 60 -0.733426 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.413271D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.744769 1 Li s 94 2.576563 6 Li s + 1 -1.264102 1 Li s 14 1.171577 1 Li s + 2 0.987985 1 Li s 24 -0.975123 1 Li dxx + 27 -0.970079 1 Li dyy 29 -0.974515 1 Li dzz + 89 -0.960846 6 Li s 18 -0.858274 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.017292D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.652705 3 H s 148 -1.653112 8 H s + 102 -1.215981 6 Li s 47 0.947536 3 H px + 49 0.946181 3 H pz 154 0.947507 8 H px + 156 0.946146 8 H pz 44 -0.828110 3 H px + 46 -0.826922 3 H pz 151 -0.828425 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782451D+00 + MO Center= -2.7D+00, -2.4D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586858 7 Li s 119 0.437385 7 Li s + 123 0.077077 7 Li s 73 0.038723 5 Li s + 131 -0.035850 7 Li s 141 -0.033747 7 Li dxx + 146 -0.033597 7 Li dzz 144 -0.032571 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782291D+00 + MO Center= 1.3D+00, -2.2D-01, -2.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586855 5 Li s 61 0.437395 5 Li s + 65 0.076957 5 Li s 131 0.039359 7 Li s + 73 -0.036515 5 Li s 88 -0.033753 5 Li dzz + 83 -0.033504 5 Li dxx 86 -0.032571 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.769976D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587219 6 Li s 90 0.435529 6 Li s + 94 0.084632 6 Li s 112 -0.039862 6 Li dxx + 117 -0.039784 6 Li dzz 115 -0.035437 6 Li dyy + 102 -0.027785 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751269D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587224 1 Li s 2 0.433682 1 Li s + 6 0.096675 1 Li s 14 -0.056422 1 Li s + 24 -0.045695 1 Li dxx 29 -0.045760 1 Li dzz + 10 0.044515 1 Li s 27 -0.041675 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.591094D-01 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246368 3 H s 148 0.245296 8 H s + 42 0.193624 3 H s 149 0.189803 8 H s + 40 0.182178 3 H s 147 0.181956 8 H s + 14 -0.141548 1 Li s 73 0.060554 5 Li s + 131 0.060700 7 Li s 10 -0.051123 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.868705D-01 + MO Center= 9.4D-02, -1.3D+00, 9.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.290736 2 H s 52 0.288511 4 H s + 94 0.194641 6 Li s 6 0.184849 1 Li s + 31 0.168397 2 H s 51 0.167260 4 H s + 123 0.122074 7 Li s 65 0.121411 5 Li s + 98 0.121093 6 Li s 30 0.115357 2 H s + + Vector 7 Occ=1.000000D+00 E=-2.581483D-01 + MO Center= 1.1D-01, -1.3D+00, 8.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.318668 2 H s 52 -0.320020 4 H s + 51 -0.189319 4 H s 31 0.188358 2 H s + 65 -0.162739 5 Li s 123 0.161712 7 Li s + 50 -0.125171 4 H s 30 0.124511 2 H s + 61 0.059762 5 Li s 119 -0.059350 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.597511D-01 + MO Center= -1.1D+00, 1.9D-01, -9.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.440921 7 Li s 65 0.432108 5 Li s + 127 0.400161 7 Li s 69 0.392389 5 Li s + 14 0.276103 1 Li s 102 -0.255652 6 Li s + 98 -0.199727 6 Li s 124 -0.177667 7 Li px + 68 -0.174055 5 Li pz 33 -0.128794 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.558078D-01 + MO Center= -8.7D-01, 3.0D-01, -9.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.447100 5 Li s 131 -0.447229 7 Li s + 65 0.440585 5 Li s 123 -0.432870 7 Li s + 69 0.400661 5 Li s 127 -0.393619 7 Li s + 68 -0.196554 5 Li pz 53 -0.192419 4 H s + 124 0.193014 7 Li px 33 0.190028 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.443127D-01 + MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.688842 6 Li s 102 0.383387 6 Li s + 94 0.305417 6 Li s 6 -0.183626 1 Li s + 33 -0.176242 2 H s 53 -0.175812 4 H s + 95 0.147844 6 Li px 97 0.145659 6 Li pz + 99 0.139150 6 Li px 101 0.137989 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.292790D-01 + MO Center= -8.1D-01, -2.3D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.153275 1 Li s 10 0.604415 1 Li s + 102 -0.374535 6 Li s 73 -0.347275 5 Li s + 131 -0.344888 7 Li s 33 -0.336791 2 H s + 53 -0.337923 4 H s 98 0.294812 6 Li s + 6 0.226165 1 Li s 12 -0.161584 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.140805D-01 + MO Center= -4.5D-01, -6.9D-01, -4.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.866393 1 Li s 102 -0.288637 6 Li s + 70 0.263717 5 Li px 130 0.264348 7 Li pz + 73 -0.252298 5 Li s 131 -0.248460 7 Li s + 100 -0.213090 6 Li py 129 -0.181398 7 Li py + 71 -0.179713 5 Li py 99 -0.170913 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.071150D-01 + MO Center= -1.5D-01, -3.5D-01, -1.5D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.511437 5 Li s 131 -1.509725 7 Li s + 33 0.561018 2 H s 53 -0.560026 4 H s + 17 0.509370 1 Li pz 15 -0.501131 1 Li px + 128 -0.312593 7 Li px 72 0.309279 5 Li pz + 101 -0.309123 6 Li pz 99 0.303112 6 Li px + + Vector 14 Occ=0.000000D+00 E=-9.901082D-02 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.445203 7 Li py 71 -0.442490 5 Li py + 33 0.426429 2 H s 53 -0.427324 4 H s + 101 -0.338537 6 Li pz 99 0.335199 6 Li px + 131 -0.322763 7 Li s 73 0.321087 5 Li s + 70 0.247796 5 Li px 130 -0.246868 7 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.792374D-02 + MO Center= 6.7D-01, -3.6D-01, 6.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.134873 6 Li s 14 -1.474867 1 Li s + 43 -0.907539 3 H s 150 0.810327 8 H s + 100 0.733012 6 Li py 103 -0.345109 6 Li px + 105 -0.337727 6 Li pz 104 0.316838 6 Li py + 15 -0.268753 1 Li px 17 -0.258228 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.794854D-02 + MO Center= -2.2D-01, -1.6D-01, -2.2D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.759632 6 Li s 14 -1.555047 1 Li s + 12 -0.567382 1 Li py 33 -0.462809 2 H s + 53 -0.463542 4 H s 103 -0.415139 6 Li px + 72 0.412150 5 Li pz 128 0.411055 7 Li px + 105 -0.407645 6 Li pz 71 0.311944 5 Li py + + Vector 17 Occ=0.000000D+00 E=-7.411549D-02 + MO Center= 4.9D-01, -1.0D+00, 4.8D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.094288 2 H s 53 -1.096612 4 H s + 73 1.066746 5 Li s 131 -1.066755 7 Li s + 101 -0.867696 6 Li pz 99 0.855695 6 Li px + 130 0.483944 7 Li pz 70 -0.479567 5 Li px + 134 0.386422 7 Li pz 74 -0.380032 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.356038D-02 + MO Center= 4.2D-01, -4.8D-01, 4.0D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.319182 6 Li s 73 -1.751849 5 Li s + 131 -1.744082 7 Li s 150 1.365264 8 H s + 10 1.161072 1 Li s 43 -1.124797 3 H s + 69 -0.997365 5 Li s 127 -1.001879 7 Li s + 104 0.701461 6 Li py 72 -0.688242 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-7.003312D-02 + MO Center= 6.3D-01, 1.8D+00, 6.3D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.579746 1 Li s 102 -4.165297 6 Li s + 73 -3.747058 5 Li s 131 -3.747248 7 Li s + 16 0.944788 1 Li py 10 0.918221 1 Li s + 98 0.828026 6 Li s 134 0.774052 7 Li pz + 74 0.765079 5 Li px 15 0.678874 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.560627D-02 + MO Center= 1.9D-01, 1.8D-01, 1.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.065933 6 Li s 73 -4.799357 5 Li s + 131 -4.772345 7 Li s 43 -1.801994 3 H s + 150 1.425970 8 H s 103 -1.286644 6 Li px + 105 -1.284757 6 Li pz 98 1.217042 6 Li s + 76 -1.010541 5 Li pz 132 -0.988011 7 Li px + + Vector 21 Occ=0.000000D+00 E=-6.218636D-02 + MO Center= -8.3D-01, -3.1D+00, -8.3D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.082834 1 Li s 102 -2.772338 6 Li s + 10 -1.485236 1 Li s 15 1.125439 1 Li px + 17 1.091331 1 Li pz 33 -1.060515 2 H s + 53 -1.061495 4 H s 98 0.747265 6 Li s + 130 -0.528619 7 Li pz 70 -0.522158 5 Li px + + Vector 22 Occ=0.000000D+00 E=-6.092844D-02 + MO Center= 3.6D-01, 2.5D-01, 4.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.216683 7 Li s 73 3.079993 5 Li s + 103 -1.301913 6 Li px 105 1.280888 6 Li pz + 132 -1.268279 7 Li px 76 1.239579 5 Li pz + 101 0.966330 6 Li pz 99 -0.959626 6 Li px + 17 -0.799172 1 Li pz 128 -0.765112 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.275657D-02 + MO Center= -1.2D+00, 1.6D-01, -1.2D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.784631 1 Li s 73 -3.721129 5 Li s + 131 -3.721918 7 Li s 102 2.382944 6 Li s + 98 1.339821 6 Li s 16 1.218774 1 Li py + 134 1.196957 7 Li pz 74 1.186105 5 Li px + 10 1.128244 1 Li s 76 -0.961972 5 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.204144D-02 + MO Center= 2.6D+00, -8.9D-01, 2.6D+00, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.479384 1 Li s 102 -12.244707 6 Li s + 10 3.468541 1 Li s 98 -2.952916 6 Li s + 103 2.756608 6 Li px 105 2.720368 6 Li pz + 15 2.058930 1 Li px 17 2.006367 1 Li pz + 150 -1.572518 8 H s 73 -1.500284 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.086731D-02 + MO Center= -1.7D+00, 9.1D-01, -1.6D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -0.853487 7 Li px 76 0.848728 5 Li pz + 72 0.756759 5 Li pz 128 -0.756505 7 Li px + 17 -0.716691 1 Li pz 15 0.666975 1 Li px + 69 0.649491 5 Li s 127 -0.644680 7 Li s + 53 -0.613839 4 H s 33 0.596716 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.662490D-02 + MO Center= -1.8D+00, -1.7D+00, -1.8D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.183165 1 Li s 102 -7.954355 6 Li s + 10 2.799639 1 Li s 15 1.934725 1 Li px + 17 1.830270 1 Li pz 73 -1.163313 5 Li s + 16 1.072935 1 Li py 131 -1.025485 7 Li s + 11 1.017607 1 Li px 13 0.995374 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.588097D-02 + MO Center= -1.2D+00, -2.4D+00, -1.2D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.206212 5 Li s 131 -5.207224 7 Li s + 17 3.206514 1 Li pz 15 -3.110847 1 Li px + 103 0.696146 6 Li px 105 -0.690823 6 Li pz + 76 0.585484 5 Li pz 132 -0.580892 7 Li px + 134 0.565635 7 Li pz 74 -0.541890 5 Li px + + Vector 28 Occ=0.000000D+00 E=-4.120658D-02 + MO Center= 5.5D-01, -1.5D+00, 5.1D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.970580 1 Li pz 15 1.903443 1 Li px + 133 -1.199151 7 Li py 75 1.175428 5 Li py + 103 -1.155691 6 Li px 105 1.117139 6 Li pz + 132 -0.932752 7 Li px 76 0.927747 5 Li pz + 127 0.592676 7 Li s 69 -0.584965 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.967835D-02 + MO Center= 2.2D-01, -1.3D+00, 2.0D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.979087 1 Li s 131 -6.197981 7 Li s + 73 -6.129252 5 Li s 16 3.392572 1 Li py + 104 1.723204 6 Li py 10 -1.417344 1 Li s + 75 -1.054734 5 Li py 133 -1.028227 7 Li py + 76 -0.946767 5 Li pz 17 0.919546 1 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.809312D-02 + MO Center= -1.8D+00, -1.8D+00, -1.8D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.769544 1 Li s 73 -10.020893 5 Li s + 131 -9.924753 7 Li s 102 5.713047 6 Li s + 16 4.025358 1 Li py 76 -2.301542 5 Li pz + 132 -2.282968 7 Li px 15 1.543733 1 Li px + 17 1.496535 1 Li pz 103 -1.015198 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.225488D-02 + MO Center= -1.2D-01, -2.0D+00, -1.3D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.007197 5 Li s 131 -33.957880 7 Li s + 17 12.325678 1 Li pz 15 -12.177268 1 Li px + 75 -4.816000 5 Li py 133 4.777868 7 Li py + 134 4.647730 7 Li pz 74 -4.580311 5 Li px + 69 3.864789 5 Li s 76 3.857291 5 Li pz + + Vector 32 Occ=0.000000D+00 E=-3.047031D-02 + MO Center= 6.5D-01, -1.3D+00, 6.6D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.929110 1 Li s 131 -20.664850 7 Li s + 73 -20.534262 5 Li s 76 -4.851522 5 Li pz + 132 -4.835758 7 Li px 102 3.885270 6 Li s + 15 3.259966 1 Li px 17 3.271082 1 Li pz + 104 3.220058 6 Li py 134 2.527634 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-2.788730D-02 + MO Center= -1.3D+00, -6.7D-01, -1.2D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.554618 1 Li s 73 -16.564216 5 Li s + 131 -16.581003 7 Li s 16 5.182093 1 Li py + 134 4.408721 7 Li pz 74 4.384185 5 Li px + 102 -3.518088 6 Li s 75 1.902248 5 Li py + 133 1.887526 7 Li py 98 1.227686 6 Li s + + Vector 34 Occ=0.000000D+00 E=-2.583819D-02 + MO Center= 2.2D-01, -6.1D-01, 2.2D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -4.109227 6 Li pz 103 4.021367 6 Li px + 74 -3.248684 5 Li px 134 3.228684 7 Li pz + 15 -3.072509 1 Li px 17 3.081690 1 Li pz + 73 2.081765 5 Li s 131 -1.951596 7 Li s + 132 1.110416 7 Li px 76 -1.029784 5 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.278416D-02 + MO Center= 1.6D+00, -1.4D+00, 1.6D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -49.014877 6 Li s 14 47.505396 1 Li s + 103 9.108489 6 Li px 105 8.955592 6 Li pz + 15 7.837882 1 Li px 17 7.847207 1 Li pz + 98 2.030930 6 Li s 150 1.719460 8 H s + 10 -1.490548 1 Li s 43 -1.493855 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.172207D-02 + MO Center= -1.5D+00, 4.2D-01, -1.5D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.661878 5 Li s 131 -16.420382 7 Li s + 76 5.053910 5 Li pz 132 -4.993823 7 Li px + 105 2.498364 6 Li pz 33 -2.446569 2 H s + 53 2.422132 4 H s 103 -2.405453 6 Li px + 134 2.057911 7 Li pz 74 -2.016648 5 Li px + + Vector 37 Occ=0.000000D+00 E=-1.978225D-02 + MO Center= -5.8D-01, -4.8D-01, -5.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.055246 1 Li s 10 8.133025 1 Li s + 102 -6.986681 6 Li s 73 -6.940138 5 Li s + 131 -6.806040 7 Li s 127 -4.630009 7 Li s + 69 -4.604024 5 Li s 15 3.134475 1 Li px + 17 3.041699 1 Li pz 12 2.880827 1 Li py + + Vector 38 Occ=0.000000D+00 E=-1.654618D-02 + MO Center= -4.2D-01, 1.0D+00, -4.6D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -24.701449 7 Li s 73 24.521155 5 Li s + 17 10.939634 1 Li pz 15 -10.654693 1 Li px + 69 -5.088703 5 Li s 127 5.038742 7 Li s + 134 4.326032 7 Li pz 75 -4.254285 5 Li py + 74 -4.209418 5 Li px 133 4.212445 7 Li py + + Vector 39 Occ=0.000000D+00 E=-1.632320D-02 + MO Center= -8.0D-01, -7.5D-01, -7.9D-01, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.717263 1 Li s 102 -12.967054 6 Li s + 73 -8.752525 5 Li s 131 -8.306288 7 Li s + 98 -6.090517 6 Li s 33 4.406448 2 H s + 53 4.368744 4 H s 15 4.124179 1 Li px + 17 3.818875 1 Li pz 16 3.514069 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.383852D-02 + MO Center= -6.8D-01, 9.4D-02, -6.9D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.495116 6 Li s 14 -22.325450 1 Li s + 10 -8.407468 1 Li s 98 6.647815 6 Li s + 103 -4.836675 6 Li px 105 -4.782999 6 Li pz + 131 -4.147393 7 Li s 73 -4.036190 5 Li s + 13 -3.043389 1 Li pz 11 -3.006360 1 Li px + + Vector 41 Occ=0.000000D+00 E=-1.261551D-02 + MO Center= -9.8D-02, 3.6D-01, -8.4D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.500360 1 Li s 73 -18.275912 5 Li s + 131 -18.173853 7 Li s 16 6.433213 1 Li py + 134 4.004326 7 Li pz 74 3.974886 5 Li px + 76 -2.641292 5 Li pz 132 -2.583606 7 Li px + 10 2.441857 1 Li s 98 -2.363807 6 Li s + + Vector 42 Occ=0.000000D+00 E= 1.875957D-03 + MO Center= -1.7D-01, -1.2D+00, -1.6D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.773822 1 Li s 73 -10.573136 5 Li s + 131 -10.262634 7 Li s 102 7.422253 6 Li s + 10 7.015091 1 Li s 69 -5.429952 5 Li s + 127 -5.429853 7 Li s 98 -4.932870 6 Li s + 16 3.622253 1 Li py 12 2.283727 1 Li py + + Vector 43 Occ=0.000000D+00 E= 4.323321D-03 + MO Center= 4.4D-01, -5.1D-01, -1.3D+00, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.011558 5 Li s 131 -10.270222 7 Li s + 17 6.146446 1 Li pz 15 -4.731679 1 Li px + 69 -2.443759 5 Li s 53 2.201816 4 H s + 10 2.150986 1 Li s 98 -1.958352 6 Li s + 127 -1.939755 7 Li s 102 -1.668496 6 Li s + + Vector 44 Occ=0.000000D+00 E= 4.330128D-03 + MO Center= -1.3D+00, -8.2D-01, 4.3D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 14.096282 7 Li s 73 -11.329180 5 Li s + 15 6.496619 1 Li px 17 -5.404948 1 Li pz + 33 2.216243 2 H s 127 -2.226799 7 Li s + 10 1.909587 1 Li s 134 -1.809941 7 Li pz + 98 -1.739049 6 Li s 133 -1.709721 7 Li py + + Vector 45 Occ=0.000000D+00 E= 8.298486D-03 + MO Center= -7.5D-01, -1.3D+00, -7.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.528691 5 Li s 131 -14.493913 7 Li s + 17 4.826113 1 Li pz 15 -4.714404 1 Li px + 33 -4.081648 2 H s 53 4.055528 4 H s + 75 -2.585904 5 Li py 133 2.573299 7 Li py + 134 1.557344 7 Li pz 74 -1.519761 5 Li px + + Vector 46 Occ=0.000000D+00 E= 9.483379D-03 + MO Center= -3.7D-01, -3.8D-01, -3.6D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.073645 1 Li s 73 -13.599177 5 Li s + 131 -13.246530 7 Li s 102 -5.901626 6 Li s + 15 3.228304 1 Li px 76 -3.138579 5 Li pz + 17 3.088040 1 Li pz 132 -3.062361 7 Li px + 16 2.183407 1 Li py 134 2.058730 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.516505D-02 + MO Center= -5.4D-01, -4.0D-01, -5.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.919043 7 Li s 73 14.742214 5 Li s + 33 -4.130078 2 H s 53 4.117791 4 H s + 17 3.300429 1 Li pz 15 -3.269640 1 Li px + 132 -2.689422 7 Li px 76 2.664396 5 Li pz + 127 2.425509 7 Li s 134 2.414284 7 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.812342D-02 + MO Center= 5.1D-01, -1.5D+00, 5.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.523636 6 Li s 131 -12.551876 7 Li s + 73 -12.479177 5 Li s 98 -8.686012 6 Li s + 14 4.424562 1 Li s 103 -3.325695 6 Li px + 105 -3.253561 6 Li pz 76 -3.070742 5 Li pz + 132 -3.076409 7 Li px 16 2.739113 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.336469D-02 + MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.586609 6 Li s 14 -15.536282 1 Li s + 98 -4.650215 6 Li s 15 -3.961638 1 Li px + 17 -3.926135 1 Li pz 10 3.579030 1 Li s + 103 -3.478016 6 Li px 105 -3.419192 6 Li pz + 73 -2.379443 5 Li s 131 -2.361675 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.755924D-02 + MO Center= -8.7D-01, -4.9D-01, -8.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.016105 5 Li s 131 -26.078218 7 Li s + 17 8.936042 1 Li pz 15 -8.771799 1 Li px + 134 4.176889 7 Li pz 33 4.149099 2 H s + 53 -4.106304 4 H s 74 -4.094933 5 Li px + 75 -3.230412 5 Li py 133 3.205255 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.872563D-02 + MO Center= 2.1D-01, -8.0D-01, 2.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.472009 5 Li s 131 -17.473412 7 Li s + 17 4.004636 1 Li pz 15 -3.929803 1 Li px + 69 -3.687464 5 Li s 127 3.661175 7 Li s + 76 3.482485 5 Li pz 132 -3.480362 7 Li px + 105 3.290022 6 Li pz 103 -3.230683 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.240187D-02 + MO Center= 7.9D-02, -1.8D+00, 7.8D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.725712 1 Li s 102 -16.556852 6 Li s + 73 -11.787562 5 Li s 131 -11.810734 7 Li s + 33 4.859606 2 H s 53 4.829673 4 H s + 98 -4.421550 6 Li s 15 3.512731 1 Li px + 17 3.478495 1 Li pz 16 3.033086 1 Li py + + Vector 53 Occ=0.000000D+00 E= 3.401251D-02 + MO Center= -2.1D-01, -2.1D-01, -2.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.463150 1 Li s 102 -7.870855 6 Li s + 73 -7.175651 5 Li s 131 -6.902649 7 Li s + 98 5.847810 6 Li s 69 -4.209372 5 Li s + 127 -4.217263 7 Li s 16 2.819525 1 Li py + 43 2.540832 3 H s 100 2.266765 6 Li py + + Vector 54 Occ=0.000000D+00 E= 4.796869D-02 + MO Center= -8.4D-01, -1.7D+00, -8.4D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.044995 1 Li s 73 -14.869693 5 Li s + 131 -14.837994 7 Li s 10 -13.773001 1 Li s + 102 -9.023733 6 Li s 69 4.419084 5 Li s + 127 4.418070 7 Li s 16 4.269180 1 Li py + 98 4.034425 6 Li s 33 -3.396622 2 H s + + Vector 55 Occ=0.000000D+00 E= 6.063826D-02 + MO Center= -8.5D-01, -1.0D+00, -8.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.180404 6 Li s 98 -5.067266 6 Li s + 131 -4.999034 7 Li s 73 -4.845871 5 Li s + 14 3.992811 1 Li s 10 -2.973257 1 Li s + 12 -2.598143 1 Li py 127 2.465845 7 Li s + 69 2.383917 5 Li s 16 2.273874 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.642443D-02 + MO Center= 1.3D-01, -4.0D-01, 1.1D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.974916 5 Li s 131 -9.839682 7 Li s + 33 -4.652109 2 H s 53 4.660040 4 H s + 69 -4.673387 5 Li s 127 4.602731 7 Li s + 17 2.708278 1 Li pz 15 -2.663031 1 Li px + 76 1.953194 5 Li pz 132 -1.912327 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.549574D-02 + MO Center= -1.2D-01, 1.1D+00, -1.2D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.200492 6 Li s 14 -8.001539 1 Li s + 33 -6.534390 2 H s 53 -6.504892 4 H s + 150 -3.982534 8 H s 43 3.947061 3 H s + 10 3.695636 1 Li s 98 3.694764 6 Li s + 42 -2.059327 3 H s 149 1.900330 8 H s + + Vector 58 Occ=0.000000D+00 E= 7.583341D-02 + MO Center= -4.7D-02, 7.9D-01, -5.4D-02, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.092895 6 Li s 14 -16.833578 1 Li s + 10 -5.545202 1 Li s 33 4.680716 2 H s + 53 4.684819 4 H s 43 3.907089 3 H s + 150 -3.849759 8 H s 103 -3.143836 6 Li px + 105 -3.095191 6 Li pz 11 -2.272549 1 Li px + + Vector 59 Occ=0.000000D+00 E= 7.901936D-02 + MO Center= -6.6D-01, -1.3D+00, -6.4D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.868596 5 Li s 127 -4.879329 7 Li s + 73 -4.667621 5 Li s 131 4.609486 7 Li s + 13 3.794949 1 Li pz 11 -3.689591 1 Li px + 15 2.728184 1 Li px 17 -2.733920 1 Li pz + 130 1.800959 7 Li pz 70 -1.769556 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.886194D-02 + MO Center= 1.4D-01, -8.2D-01, 1.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.064924 1 Li s 98 -6.505536 6 Li s + 131 -5.124342 7 Li s 73 -5.074401 5 Li s + 10 4.967559 1 Li s 33 3.711934 2 H s + 53 3.728441 4 H s 69 -3.426929 5 Li s + 127 -3.366366 7 Li s 99 1.832788 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.197288D-01 + MO Center= -6.5D-01, -4.0D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.762254 2 H s 53 -1.737477 4 H s + 52 0.886585 4 H s 32 -0.871471 2 H s + 13 -0.765282 1 Li pz 11 0.743800 1 Li px + 83 0.617104 5 Li dxx 146 -0.617143 7 Li dzz + 142 0.439420 7 Li dxy 87 -0.429265 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.212038D-01 + MO Center= -2.3D-01, -8.1D-01, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.240632 1 Li s 98 -2.128267 6 Li s + 14 1.683546 1 Li s 53 -1.440999 4 H s + 131 -1.372295 7 Li s 73 -1.331319 5 Li s + 33 -1.298039 2 H s 94 0.996724 6 Li s + 99 0.950545 6 Li px 102 0.923019 6 Li s + + Vector 63 Occ=0.000000D+00 E= 1.255114D-01 + MO Center= -1.1D-01, -8.0D-01, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.882068 2 H s 53 -3.788735 4 H s + 13 -1.429678 1 Li pz 11 1.384284 1 Li px + 52 0.780230 4 H s 32 -0.769818 2 H s + 17 0.729294 1 Li pz 15 -0.699552 1 Li px + 73 0.643549 5 Li s 131 -0.619406 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.350028D-01 + MO Center= -5.2D-01, -7.5D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.489954 1 Li s 98 -3.735504 6 Li s + 69 -2.712177 5 Li s 127 -2.708667 7 Li s + 53 2.260270 4 H s 33 2.229904 2 H s + 14 2.082267 1 Li s 12 1.251845 1 Li py + 99 1.150891 6 Li px 101 1.137783 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.566496D-01 + MO Center= -6.5D-01, -4.4D-01, -6.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.101617 5 Li s 131 -3.102526 7 Li s + 53 2.598521 4 H s 33 -2.569050 2 H s + 17 1.326605 1 Li pz 15 -1.308850 1 Li px + 85 -0.945037 5 Li dxz 143 0.938284 7 Li dxz + 69 -0.626160 5 Li s 86 -0.603900 5 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.601323D-01 + MO Center= -3.9D-01, -6.5D-01, -3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.963678 1 Li s 98 -3.323840 6 Li s + 33 2.612342 2 H s 53 2.533634 4 H s + 69 -1.894926 5 Li s 127 -1.900836 7 Li s + 14 1.797427 1 Li s 102 1.774264 6 Li s + 73 -1.668894 5 Li s 131 -1.595818 7 Li s + + Vector 67 Occ=0.000000D+00 E= 1.689177D-01 + MO Center= 6.2D-02, -8.8D-01, 6.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.967146 2 H s 53 -0.964424 4 H s + 142 0.920973 7 Li dxy 87 -0.912432 5 Li dyz + 116 -0.865745 6 Li dyz 113 0.852750 6 Li dxy + 32 0.831116 2 H s 52 -0.828580 4 H s + 84 -0.691417 5 Li dxy 145 0.676118 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.963500D-01 + MO Center= -9.9D-02, -6.3D-01, -9.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.841817 6 Li s 10 2.336321 1 Li s + 98 -1.747381 6 Li s 73 -1.524561 5 Li s + 131 -1.515209 7 Li s 87 -1.057778 5 Li dyz + 142 -1.056912 7 Li dxy 14 -0.873008 1 Li s + 43 0.643553 3 H s 103 -0.646074 6 Li px + + Vector 69 Occ=0.000000D+00 E= 2.064317D-01 + MO Center= 1.2D-01, -1.2D+00, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.232385 1 Li s 33 3.258947 2 H s + 53 3.217205 4 H s 10 2.860557 1 Li s + 69 -2.644595 5 Li s 127 -2.645286 7 Li s + 98 -2.082188 6 Li s 73 -1.890502 5 Li s + 131 -1.852342 7 Li s 114 1.584411 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.122639D-01 + MO Center= -4.7D-01, -1.2D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.956744 4 H s 33 2.935468 2 H s + 73 -2.255448 5 Li s 131 2.250227 7 Li s + 17 -1.377749 1 Li pz 15 1.357524 1 Li px + 9 -1.300652 1 Li pz 7 1.276447 1 Li px + 84 -1.090120 5 Li dxy 145 1.095478 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.223866D-01 + MO Center= 3.5D-02, -1.1D+00, 2.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.797934 6 Li s 10 2.570288 1 Li s + 69 -2.382513 5 Li s 127 -2.378068 7 Li s + 102 -1.554945 6 Li s 131 1.499875 7 Li s + 14 -1.492329 1 Li s 73 1.489385 5 Li s + 33 -1.470827 2 H s 53 -1.459229 4 H s + + Vector 72 Occ=0.000000D+00 E= 2.429697D-01 + MO Center= -2.2D-01, -1.3D+00, -2.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.245676 1 Li s 98 -5.442559 6 Li s + 33 4.412894 2 H s 53 4.394066 4 H s + 102 -2.413062 6 Li s 6 -1.750553 1 Li s + 131 -1.747355 7 Li s 73 -1.717857 5 Li s + 99 1.416824 6 Li px 101 1.401352 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.448633D-01 + MO Center= -7.4D-02, -1.2D+00, -7.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.561484 2 H s 53 -2.549631 4 H s + 69 2.375919 5 Li s 127 -2.386026 7 Li s + 73 -2.314783 5 Li s 131 2.319080 7 Li s + 32 2.009343 2 H s 52 -2.007200 4 H s + 24 0.945727 1 Li dxx 29 -0.947537 1 Li dzz + + Vector 74 Occ=0.000000D+00 E= 2.559539D-01 + MO Center= -7.2D-01, -1.0D+00, -7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.323424 7 Li s 69 1.308484 5 Li s + 24 -1.180912 1 Li dxx 29 1.183106 1 Li dzz + 53 -0.788791 4 H s 33 0.776988 2 H s + 73 -0.708237 5 Li s 131 0.700453 7 Li s + 52 0.694284 4 H s 83 -0.686466 5 Li dxx + + Vector 75 Occ=0.000000D+00 E= 2.763449D-01 + MO Center= 3.9D-02, -8.9D-01, 2.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.564847 1 Li s 73 -4.342423 5 Li s + 131 -4.360549 7 Li s 32 4.186827 2 H s + 52 4.157810 4 H s 33 3.914240 2 H s + 53 3.914703 4 H s 94 -3.612238 6 Li s + 10 -2.921597 1 Li s 95 2.377630 6 Li px + + Vector 76 Occ=0.000000D+00 E= 2.848613D-01 + MO Center= -5.8D-01, -1.0D+00, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.888183 1 Li s 102 -6.091306 6 Li s + 33 -2.638040 2 H s 53 -2.610923 4 H s + 131 -2.501411 7 Li s 73 -2.485588 5 Li s + 98 1.762114 6 Li s 10 1.629594 1 Li s + 94 1.401783 6 Li s 103 1.095042 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.026945D-01 + MO Center= -2.5D-01, -8.1D-01, -2.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.143050 5 Li s 131 -9.085057 7 Li s + 32 -4.801912 2 H s 52 4.793805 4 H s + 33 -4.284950 2 H s 53 4.261146 4 H s + 65 -3.118367 5 Li s 123 3.068986 7 Li s + 68 -2.760238 5 Li pz 124 2.724378 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.047909D-01 + MO Center= -1.1D-02, -7.6D-01, -5.9D-03, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.278996 1 Li s 10 -7.524929 1 Li s + 102 -7.293230 6 Li s 94 3.727991 6 Li s + 98 3.584676 6 Li s 6 -3.345754 1 Li s + 7 -3.178766 1 Li px 9 -3.142974 1 Li pz + 95 -3.007007 6 Li px 97 -2.913645 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.291644D-01 + MO Center= -2.9D-01, -4.3D-01, -2.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.975267 6 Li s 14 -6.128466 1 Li s + 123 2.874284 7 Li s 65 2.853471 5 Li s + 94 -2.751254 6 Li s 26 2.729877 1 Li dxz + 98 -2.333282 6 Li s 127 2.197440 7 Li s + 69 2.174999 5 Li s 95 2.167813 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.429325D-01 + MO Center= 2.3D-01, 2.5D+00, 2.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.081892 1 Li s 102 -4.279644 6 Li s + 73 -3.702121 5 Li s 131 -2.664519 7 Li s + 42 -1.743722 3 H s 98 1.708204 6 Li s + 6 -1.663779 1 Li s 149 -1.476265 8 H s + 94 1.358481 6 Li s 43 1.287116 3 H s + + Vector 81 Occ=0.000000D+00 E= 3.434639D-01 + MO Center= -3.8D-01, -2.5D-01, -3.4D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.571569 7 Li s 73 9.222979 5 Li s + 9 -2.944770 1 Li pz 52 -2.872745 4 H s + 32 2.830494 2 H s 7 2.764675 1 Li px + 17 2.739720 1 Li pz 15 -2.647901 1 Li px + 53 -2.488375 4 H s 33 2.367450 2 H s + + Vector 82 Occ=0.000000D+00 E= 3.524034D-01 + MO Center= -3.5D-01, -7.4D-01, -3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.082591 1 Li s 10 -3.314269 1 Li s + 73 -3.089840 5 Li s 131 -3.095923 7 Li s + 6 -2.672279 1 Li s 26 1.295511 1 Li dxz + 127 1.096101 7 Li s 69 1.066496 5 Li s + 27 1.024430 1 Li dyy 33 -0.923148 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.636115D-01 + MO Center= -6.2D-01, -5.6D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.448539 1 Li dyz 25 1.433178 1 Li dxy + 33 -1.229275 2 H s 53 1.215316 4 H s + 69 -1.144288 5 Li s 127 1.128369 7 Li s + 9 -1.113340 1 Li pz 7 1.106596 1 Li px + 126 -0.926528 7 Li pz 66 0.921036 5 Li px + + Vector 84 Occ=0.000000D+00 E= 3.659394D-01 + MO Center= -7.7D-01, -5.2D-01, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.220672 5 Li s 127 -1.190938 7 Li s + 13 0.891513 1 Li pz 11 -0.866258 1 Li px + 70 -0.762250 5 Li px 130 0.765929 7 Li pz + 67 -0.621092 5 Li py 125 0.620597 7 Li py + 65 0.596807 5 Li s 123 -0.570297 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.728594D-01 + MO Center= -2.9D-01, -2.8D-01, -3.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.894334 1 Li s 102 -3.735956 6 Li s + 73 -1.901829 5 Li s 131 -1.891585 7 Li s + 32 1.187917 2 H s 94 -1.191962 6 Li s + 52 1.177242 4 H s 15 0.977137 1 Li px + 17 0.966473 1 Li pz 66 -0.941046 5 Li px + + Vector 86 Occ=0.000000D+00 E= 3.766738D-01 + MO Center= -4.9D-01, -7.5D-01, -5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.903418 1 Li s 10 -2.598454 1 Li s + 33 -2.499595 2 H s 53 -2.502611 4 H s + 98 1.873595 6 Li s 6 -1.828780 1 Li s + 67 -1.331293 5 Li py 125 -1.326058 7 Li py + 27 1.083842 1 Li dyy 69 1.062300 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.828693D-01 + MO Center= 1.5D-01, -8.2D-01, 1.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.689858 2 H s 53 -1.626466 4 H s + 9 0.869651 1 Li pz 67 -0.846754 5 Li py + 125 0.846544 7 Li py 7 -0.804681 1 Li px + 87 -0.696217 5 Li dyz 142 0.689794 7 Li dxy + 126 0.669246 7 Li pz 66 -0.659647 5 Li px + + Vector 88 Occ=0.000000D+00 E= 3.875505D-01 + MO Center= -5.1D-01, -1.4D+00, -4.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.616062 1 Li s 73 -4.071215 5 Li s + 131 -4.051491 7 Li s 94 -2.699151 6 Li s + 98 -2.194036 6 Li s 115 1.737792 6 Li dyy + 117 1.690665 6 Li dzz 112 1.673653 6 Li dxx + 16 1.412077 1 Li py 7 -1.393980 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.990290D-01 + MO Center= -3.7D-01, -8.1D-01, -3.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.756235 1 Li pz 7 2.737887 1 Li px + 131 2.573974 7 Li s 73 -2.490649 5 Li s + 83 -1.979870 5 Li dxx 146 1.983802 7 Li dzz + 66 1.939569 5 Li px 126 -1.933810 7 Li pz + 33 -1.841735 2 H s 53 1.789878 4 H s + + Vector 90 Occ=0.000000D+00 E= 4.041999D-01 + MO Center= 4.2D-01, -8.6D-01, 4.3D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.816266 1 Li s 102 -3.286524 6 Li s + 73 -1.741277 5 Li s 10 -1.639203 1 Li s + 131 -1.630731 7 Li s 96 1.440110 6 Li py + 53 1.365169 4 H s 33 1.293141 2 H s + 92 -1.017444 6 Li py 100 -0.979542 6 Li py + + Vector 91 Occ=0.000000D+00 E= 4.100935D-01 + MO Center= -1.1D-01, -1.6D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.594231 1 Li s 26 -3.617828 1 Li dxz + 73 -3.045599 5 Li s 131 -3.032377 7 Li s + 6 -2.773838 1 Li s 10 -2.652636 1 Li s + 114 1.883405 6 Li dxz 95 -1.859214 6 Li px + 97 -1.812320 6 Li pz 7 -1.799954 1 Li px + + Vector 92 Occ=0.000000D+00 E= 4.250510D-01 + MO Center= -6.0D-01, -1.6D+00, -6.1D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.272125 1 Li s 7 2.523866 1 Li px + 9 2.452675 1 Li pz 26 2.376036 1 Li dxz + 73 -2.314152 5 Li s 131 -2.297150 7 Li s + 95 2.182648 6 Li px 97 2.134227 6 Li pz + 114 -2.012039 6 Li dxz 112 -1.551535 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.381991D-01 + MO Center= -1.8D-02, -7.7D-01, -2.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.852941 2 H s 52 -3.702486 4 H s + 9 -3.500896 1 Li pz 7 3.414716 1 Li px + 95 2.152587 6 Li px 97 -2.139119 6 Li pz + 69 1.779947 5 Li s 127 -1.769018 7 Li s + 13 1.653563 1 Li pz 11 -1.615261 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.464126D-01 + MO Center= -2.7D-01, -9.9D-01, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.009478 1 Li s 52 -4.653957 4 H s + 32 -4.511538 2 H s 102 -2.543203 6 Li s + 117 2.274814 6 Li dzz 112 2.237663 6 Li dxx + 97 -2.117633 6 Li pz 95 -2.076024 6 Li px + 68 2.052930 5 Li pz 124 2.053856 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.653041D-01 + MO Center= -1.4D-01, 3.2D-01, -1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.254269 1 Li dxx 29 3.243857 1 Li dzz + 6 -2.525688 1 Li s 14 -2.484664 1 Li s + 7 2.399410 1 Li px 9 2.357208 1 Li pz + 98 2.272344 6 Li s 52 -2.068973 4 H s + 32 -1.996167 2 H s 27 1.934024 1 Li dyy + + Vector 96 Occ=0.000000D+00 E= 4.704082D-01 + MO Center= 2.4D-01, 2.1D+00, 2.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.080918 2 H s 52 -3.054109 4 H s + 131 -2.583371 7 Li s 73 2.553843 5 Li s + 69 -1.740136 5 Li s 127 1.746861 7 Li s + 9 -1.404729 1 Li pz 7 1.342774 1 Li px + 53 1.256003 4 H s 33 -1.222754 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.843247D-01 + MO Center= 8.6D-02, -5.6D-01, 9.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.343172 2 H s 52 -3.278087 4 H s + 68 1.851067 5 Li pz 124 -1.859775 7 Li px + 33 -1.605257 2 H s 53 1.595072 4 H s + 131 1.557099 7 Li s 141 -1.547255 7 Li dxx + 73 -1.534615 5 Li s 88 1.537624 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.081117D-01 + MO Center= 1.0D-01, 1.7D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.338151 6 Li s 33 -2.633907 2 H s + 53 -2.633867 4 H s 24 -2.049908 1 Li dxx + 29 -2.057010 1 Li dzz 14 -1.726777 1 Li s + 8 -1.697589 1 Li py 7 -1.548664 1 Li px + 9 -1.548159 1 Li pz 95 -1.491954 6 Li px + + Vector 99 Occ=0.000000D+00 E= 5.159023D-01 + MO Center= 2.9D-01, 1.5D+00, 3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.516575 6 Li s 14 -5.370688 1 Li s + 42 -3.014508 3 H s 149 2.911783 8 H s + 43 2.776786 3 H s 150 -2.610313 8 H s + 32 -2.069186 2 H s 52 -2.060198 4 H s + 33 1.977735 2 H s 53 1.976822 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.544858D-01 + MO Center= 5.6D-02, 3.2D-01, 4.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.655017 6 Li s 14 -4.979052 1 Li s + 98 3.231141 6 Li s 33 -2.843904 2 H s + 53 -2.847787 4 H s 10 -2.411286 1 Li s + 26 2.382299 1 Li dxz 149 2.343872 8 H s + 95 2.292314 6 Li px 97 2.259836 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.749587D-01 + MO Center= -5.3D-01, -1.3D+00, -5.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.821586 1 Li pz 7 2.765986 1 Li px + 53 -2.151755 4 H s 33 2.134429 2 H s + 65 -2.083035 5 Li s 123 2.092554 7 Li s + 32 -2.008861 2 H s 52 2.001827 4 H s + 131 1.603680 7 Li s 28 -1.582288 1 Li dyz + + Vector 102 Occ=0.000000D+00 E= 5.824040D-01 + MO Center= 3.7D-02, -9.2D-01, 3.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.900956 6 Li s 102 3.375758 6 Li s + 73 -2.766591 5 Li s 131 -2.751414 7 Li s + 6 2.644563 1 Li s 14 2.464861 1 Li s + 33 2.347111 2 H s 53 2.335512 4 H s + 29 -2.061328 1 Li dzz 98 -2.051127 6 Li s + + Vector 103 Occ=0.000000D+00 E= 7.223611D-01 + MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.226614 4 H s 32 3.162539 2 H s + 65 1.251405 5 Li s 123 -1.211882 7 Li s + 69 -1.127651 5 Li s 127 1.124364 7 Li s + 131 -0.964310 7 Li s 73 0.956354 5 Li s + 97 -0.938494 6 Li pz 95 0.879018 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.321754D-01 + MO Center= 9.9D-02, -1.0D+00, 1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.748280 6 Li s 32 -2.081145 2 H s + 52 -1.957619 4 H s 123 1.341122 7 Li s + 14 1.327158 1 Li s 65 1.270102 5 Li s + 98 -1.251969 6 Li s 95 -1.147374 6 Li px + 97 -1.101206 6 Li pz 10 1.071611 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.727155D-01 + MO Center= -1.6D-01, -1.3D+00, -1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.539981 2 H s 52 -2.500982 4 H s + 9 -2.475804 1 Li pz 7 2.443329 1 Li px + 24 1.377310 1 Li dxx 29 -1.371261 1 Li dzz + 25 1.065578 1 Li dxy 28 -1.069042 1 Li dyz + 65 -0.920653 5 Li s 123 0.891788 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.056997D-01 + MO Center= 1.9D-02, -1.1D+00, 8.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.383969 2 H s 52 -1.335400 4 H s + 123 -1.160703 7 Li s 65 1.144347 5 Li s + 69 0.987628 5 Li s 127 -0.990487 7 Li s + 9 -0.907320 1 Li pz 7 0.834125 1 Li px + 73 -0.831494 5 Li s 131 0.817974 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.065432D-01 + MO Center= 3.0D-01, 1.6D+00, 2.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.673163 1 Li s 102 -1.279807 6 Li s + 6 -1.175333 1 Li s 94 0.930417 6 Li s + 7 -0.834786 1 Li px 9 -0.769807 1 Li pz + 52 0.768375 4 H s 32 0.669244 2 H s + 53 -0.577479 4 H s 33 -0.570171 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.244696D-01 + MO Center= 1.2D-01, 6.4D-01, 9.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.949744 4 H s 32 1.910384 2 H s + 65 -1.298354 5 Li s 123 -1.269888 7 Li s + 33 -1.095628 2 H s 53 -1.096193 4 H s + 6 -1.024533 1 Li s 98 0.977926 6 Li s + 27 0.607975 1 Li dyy 102 -0.575733 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.319007D-01 + MO Center= 4.9D-01, 3.4D+00, 5.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850778 3 H px 49 -0.850341 3 H pz + 154 -0.843722 8 H px 156 0.842956 8 H pz + 131 -0.613373 7 Li s 73 0.605711 5 Li s + 32 0.306203 2 H s 52 -0.298925 4 H s + 7 0.291427 1 Li px 9 -0.290698 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.409107D-01 + MO Center= 4.3D-01, 2.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.902063 6 Li s 10 -1.368369 1 Li s + 48 -1.128973 3 H py 155 1.128088 8 H py + 102 -1.104714 6 Li s 14 0.922551 1 Li s + 65 -0.666336 5 Li s 123 -0.653042 7 Li s + 94 0.595587 6 Li s 52 0.565547 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.767231D-01 + MO Center= 4.8D-02, -7.3D-01, 5.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.686132 6 Li s 33 1.562950 2 H s + 53 1.550539 4 H s 65 -1.092281 5 Li s + 123 -1.088347 7 Li s 32 -1.075615 2 H s + 52 -1.056225 4 H s 115 -0.956570 6 Li dyy + 127 -0.689795 7 Li s 69 -0.676398 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.077528D+00 + MO Center= -7.3D-01, -2.3D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.619777 7 Li dzz 77 0.615496 5 Li dxx + 136 0.613854 7 Li dxy 81 -0.594358 5 Li dyz + 137 -0.468328 7 Li dxz 138 0.462201 7 Li dyy + 80 -0.449279 5 Li dyy 32 -0.446802 2 H s + 52 0.442527 4 H s 79 0.432058 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.086560D+00 + MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.230405 7 Li dyz 137 1.040069 7 Li dxz + 78 -0.747904 5 Li dxy 33 -0.666389 2 H s + 145 -0.641746 7 Li dyz 79 -0.627614 5 Li dxz + 53 0.546769 4 H s 143 -0.499716 7 Li dxz + 6 0.385517 1 Li s 95 -0.381421 6 Li px + + Vector 114 Occ=0.000000D+00 E= 1.086822D+00 + MO Center= 2.1D-01, -2.4D-01, -1.6D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.166010 1 Li s 14 -0.997081 1 Li s + 78 1.001403 5 Li dxy 79 0.936933 5 Li dxz + 10 -0.825710 1 Li s 98 0.813765 6 Li s + 73 0.678709 5 Li s 131 0.602356 7 Li s + 84 -0.541330 5 Li dxy 80 -0.513104 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.090985D+00 + MO Center= -6.0D-01, -2.8D-01, -7.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.840776 1 Li s 78 -1.089529 5 Li dxy + 73 -1.045152 5 Li s 131 -1.043261 7 Li s + 139 -1.044403 7 Li dyz 6 -1.022568 1 Li s + 98 -0.696030 6 Li s 10 0.682778 1 Li s + 84 0.612611 5 Li dxy 53 0.590041 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.119767D+00 + MO Center= -6.3D-01, -3.0D-01, -6.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.366868 2 H s 53 -1.348708 4 H s + 32 1.237738 2 H s 52 -1.233639 4 H s + 97 -0.858024 6 Li pz 95 0.849650 6 Li px + 80 -0.630775 5 Li dyy 138 0.633322 7 Li dyy + 136 -0.617682 7 Li dxy 81 0.602425 5 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.124089D+00 + MO Center= -6.0D-01, -3.9D-01, -5.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.757020 1 Li s 98 -2.576083 6 Li s + 10 2.101918 1 Li s 123 -1.604129 7 Li s + 65 -1.533437 5 Li s 33 1.453724 2 H s + 27 -1.426606 1 Li dyy 53 1.418347 4 H s + 24 -0.960796 1 Li dxx 29 -0.950883 1 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.129841D+00 + MO Center= -1.9D-02, -7.3D-01, -8.1D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.901869 5 Li s 123 -2.780039 7 Li s + 131 1.570460 7 Li s 73 -1.562628 5 Li s + 53 -1.326436 4 H s 33 1.259187 2 H s + 69 1.092985 5 Li s 127 -1.044813 7 Li s + 83 -0.982603 5 Li dxx 146 0.951595 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.134085D+00 + MO Center= 6.2D-02, -9.1D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.173235 6 Li s 6 -2.568847 1 Li s + 123 2.360135 7 Li s 65 2.274587 5 Li s + 98 1.668777 6 Li s 10 -1.381533 1 Li s + 115 -1.383114 6 Li dyy 33 -1.156401 2 H s + 53 -1.120010 4 H s 127 0.851188 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.144352D+00 + MO Center= 1.2D-01, -8.9D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.886330 1 Li s 6 2.465471 1 Li s + 33 -1.966147 2 H s 53 -1.966004 4 H s + 14 -1.358121 1 Li s 131 1.165094 7 Li s + 73 1.128658 5 Li s 102 -1.129037 6 Li s + 94 1.121941 6 Li s 52 -1.065559 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.149236D+00 + MO Center= -6.9D-01, -3.2D-01, -7.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.082685 5 Li s 131 -1.044492 7 Li s + 65 -1.029535 5 Li s 7 1.023357 1 Li px + 9 -1.023570 1 Li pz 123 1.027882 7 Li s + 78 0.893750 5 Li dxy 139 -0.888772 7 Li dyz + 85 0.872766 5 Li dxz 143 -0.848097 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.160454D+00 + MO Center= 2.9D-01, -1.2D+00, 2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.084055 1 Li s 14 -1.850199 1 Li s + 10 1.415802 1 Li s 98 0.977762 6 Li s + 107 0.968494 6 Li dxy 110 0.941942 6 Li dyz + 27 -0.904462 1 Li dyy 113 -0.777037 6 Li dxy + 116 -0.760811 6 Li dyz 69 -0.736862 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.169108D+00 + MO Center= -2.6D-01, -1.5D+00, -2.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.970866 6 Li s 6 1.577096 1 Li s + 108 1.149819 6 Li dxz 112 -1.013836 6 Li dxx + 117 -1.013481 6 Li dzz 114 -0.884279 6 Li dxz + 21 -0.802711 1 Li dyy 65 -0.722059 5 Li s + 123 -0.720988 7 Li s 19 -0.695906 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.171407D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.405551 6 Li dyz 107 1.390852 6 Li dxy + 33 1.247185 2 H s 53 -1.230057 4 H s + 32 1.154683 2 H s 52 -1.112893 4 H s + 73 -0.980290 5 Li s 131 0.980866 7 Li s + 127 -0.799110 7 Li s 69 0.785162 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.193572D+00 + MO Center= 2.3D-01, -1.2D+00, 2.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.336794 6 Li s 6 -3.042937 1 Li s + 65 -2.430818 5 Li s 123 -2.425766 7 Li s + 98 1.765687 6 Li s 102 -1.684652 6 Li s + 115 -1.499565 6 Li dyy 26 -1.391627 1 Li dxz + 114 1.383707 6 Li dxz 14 1.348578 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.201209D+00 + MO Center= -5.8D-01, -1.4D+00, -5.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.331877 6 Li s 10 -2.173303 1 Li s + 19 0.982833 1 Li dxy 22 0.957702 1 Li dyz + 32 -0.890660 2 H s 52 -0.886095 4 H s + 112 -0.692963 6 Li dxx 117 -0.693031 6 Li dzz + 115 -0.676638 6 Li dyy 25 -0.595243 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.242415D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.585816 5 Li s 123 -1.545881 7 Li s + 32 -1.277831 2 H s 52 1.282218 4 H s + 9 1.102866 1 Li pz 33 1.100257 2 H s + 53 -1.097790 4 H s 7 -1.076049 1 Li px + 73 -1.062166 5 Li s 131 1.058456 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.256214D+00 + MO Center= -7.6D-01, -1.3D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.613541 6 Li s 65 -2.592182 5 Li s + 123 -2.547370 7 Li s 6 -2.062114 1 Li s + 20 1.453913 1 Li dxz 14 -1.233227 1 Li s + 26 -1.196102 1 Li dxz 88 1.126323 5 Li dzz + 141 1.102789 7 Li dxx 115 -1.067065 6 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.277046D+00 + MO Center= -8.7D-01, -1.3D+00, -8.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.614253 5 Li s 123 -3.608680 7 Li s + 28 1.469292 1 Li dyz 25 -1.450978 1 Li dxy + 9 1.298138 1 Li pz 7 -1.274964 1 Li px + 73 -1.221793 5 Li s 131 1.227850 7 Li s + 22 -1.214958 1 Li dyz 19 1.198943 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.322404D+00 + MO Center= 3.9D-01, 2.8D+00, 4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.147944 3 H s 148 -6.150715 8 H s + 47 2.684723 3 H px 49 2.680765 3 H pz + 154 2.684126 8 H px 156 2.680430 8 H pz + 65 -2.098612 5 Li s 123 -2.092977 7 Li s + 102 -1.722799 6 Li s 14 1.270538 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.352581D+00 + MO Center= 8.3D-02, -6.2D-01, 5.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.005475 3 H s 148 -1.999832 8 H s + 14 1.204617 1 Li s 65 1.178756 5 Li s + 123 1.142524 7 Li s 98 -0.938034 6 Li s + 47 0.880902 3 H px 49 0.879738 3 H pz + 154 0.881257 8 H px 156 0.880009 8 H pz + + Vector 132 Occ=0.000000D+00 E= 1.410496D+00 + MO Center= 1.0D-01, -9.9D-01, 1.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -7.262805 7 Li s 65 7.222756 5 Li s + 146 2.669080 7 Li dzz 83 -2.651080 5 Li dxx + 86 -2.543682 5 Li dyy 144 2.555751 7 Li dyy + 88 -2.459641 5 Li dzz 141 2.470102 7 Li dxx + 135 1.524470 7 Li dxx 82 -1.514498 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450777D+00 + MO Center= -6.0D-01, -5.0D-01, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.776093 7 Li s 65 13.539101 5 Li s + 6 8.546469 1 Li s 94 6.132522 6 Li s + 141 -4.825762 7 Li dxx 88 -4.751458 5 Li dzz + 144 -4.612035 7 Li dyy 146 -4.625892 7 Li dzz + 83 -4.545268 5 Li dxx 86 -4.538216 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460385D+00 + MO Center= -4.8D-01, -3.9D-01, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.924362 5 Li s 123 -13.728282 7 Li s + 88 -4.722600 5 Li dzz 141 4.653140 7 Li dxx + 83 -4.517285 5 Li dxx 86 -4.531247 5 Li dyy + 144 4.462390 7 Li dyy 146 4.452579 7 Li dzz + 77 -2.484661 5 Li dxx 140 2.448454 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.518691D+00 + MO Center= 5.9D-01, -1.2D+00, 5.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.818728 6 Li s 6 7.071812 1 Li s + 112 -6.933112 6 Li dxx 117 -6.923098 6 Li dzz + 65 -6.684543 5 Li s 123 -6.628970 7 Li s + 115 -6.435321 6 Li dyy 109 -3.571651 6 Li dyy + 90 -3.455642 6 Li s 106 -3.186158 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.566842D+00 + MO Center= -5.7D-01, -1.4D+00, -5.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.441041 1 Li s 94 -9.096126 6 Li s + 24 -7.339484 1 Li dxx 29 -7.340291 1 Li dzz + 27 -6.701243 1 Li dyy 65 -4.316956 5 Li s + 123 -4.306062 7 Li s 21 -3.656609 1 Li dyy + 112 3.671053 6 Li dxx 117 3.655794 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.238380D+00 + MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.954031 1 Li s 148 1.522811 8 H s + 73 -1.494355 5 Li s 131 -1.498621 7 Li s + 41 1.361503 3 H s 102 -1.168593 6 Li s + 147 -1.145057 8 H s 40 -1.093546 3 H s + 149 -1.086774 8 H s 42 -1.073796 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.356573D+00 + MO Center= 4.9D-01, 3.4D+00, 5.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.838604 6 Li s 41 3.725203 3 H s + 148 -3.652490 8 H s 14 -2.353958 1 Li s + 42 -2.127552 3 H s 149 2.063503 8 H s + 43 1.662170 3 H s 150 -1.636358 8 H s + 40 -1.125527 3 H s 147 1.073688 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366033D+00 + MO Center= 1.5D-01, -1.3D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.074909 4 H s 32 3.038665 2 H s + 51 -2.012161 4 H s 31 -1.987812 2 H s + 53 -1.764621 4 H s 33 -1.746618 2 H s + 98 1.347704 6 Li s 50 1.173364 4 H s + 30 1.158980 2 H s 69 0.727226 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.387948D+00 + MO Center= 1.4D-01, -1.3D+00, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.309137 2 H s 52 -3.264818 4 H s + 31 -2.024442 2 H s 51 1.998715 4 H s + 33 -1.265003 2 H s 53 1.250690 4 H s + 30 1.175128 2 H s 50 -1.160500 4 H s + 95 0.707263 6 Li px 97 -0.707214 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.219750D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.560923 3 H s 148 0.562146 8 H s + 14 0.528681 1 Li s 44 0.521102 3 H px + 46 0.520287 3 H pz 151 -0.521434 8 H px + 153 -0.520750 8 H pz 47 -0.389629 3 H px + 49 -0.389050 3 H pz 154 0.388099 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539593D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594981 8 H px 153 -0.595565 8 H pz + 44 0.588464 3 H px 46 -0.589217 3 H pz + 127 -0.442692 7 Li s 69 0.435632 5 Li s + 47 -0.290055 3 H px 49 0.290528 3 H pz + 154 -0.290614 8 H px 156 0.290891 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.561129D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.844871 3 H py 98 -0.844144 6 Li s + 152 0.833138 8 H py 33 0.456334 2 H s + 53 0.457622 4 H s 14 0.442183 1 Li s + 48 -0.425858 3 H py 155 -0.418853 8 H py + 6 -0.400070 1 Li s 94 -0.392281 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.721886D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.956770 2 H s 52 -0.958191 4 H s + 35 -0.834947 2 H py 55 0.836068 4 H py + 38 0.553044 2 H py 58 -0.553681 4 H py + 97 -0.311173 6 Li pz 95 0.304965 6 Li px + 68 0.302756 5 Li pz 124 -0.300892 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744052D+00 + MO Center= 1.4D-01, -1.3D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.856738 2 H py 55 -0.852426 4 H py + 32 0.818037 2 H s 52 0.808995 4 H s + 38 0.579811 2 H py 58 0.576742 4 H py + 94 -0.499930 6 Li s 95 0.424396 6 Li px + 97 0.415224 6 Li pz 123 -0.410553 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.814603D+00 + MO Center= 1.1D-01, -1.2D+00, 9.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.476157 1 Li s 14 -1.003484 1 Li s + 54 -0.847749 4 H px 36 -0.839587 2 H pz + 52 -0.646635 4 H s 32 -0.637604 2 H s + 57 0.640736 4 H px 39 0.634529 2 H pz + 65 0.607664 5 Li s 123 0.606362 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.828573D+00 + MO Center= 4.4D-01, 2.7D+00, 4.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.593988 3 H px 46 -0.594210 3 H pz + 151 -0.585395 8 H px 153 0.585681 8 H pz + 47 -0.431612 3 H px 49 0.431771 3 H pz + 154 0.425753 8 H px 156 -0.425955 8 H pz + 32 0.365854 2 H s 52 -0.366604 4 H s + + Vector 148 Occ=0.000000D+00 E= 3.830926D+00 + MO Center= 1.9D-01, -5.7D-01, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.947735 2 H s 52 -0.945899 4 H s + 36 0.823947 2 H pz 54 -0.819796 4 H px + 9 -0.795947 1 Li pz 7 0.781182 1 Li px + 39 -0.634815 2 H pz 57 0.631688 4 H px + 13 0.363463 1 Li pz 29 -0.358876 1 Li dzz + + Vector 149 Occ=0.000000D+00 E= 3.836060D+00 + MO Center= 4.9D-01, 3.3D+00, 5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.895833 3 H py 152 -0.900040 8 H py + 48 -0.659194 3 H py 155 0.661330 8 H py + 98 0.628597 6 Li s 6 -0.396714 1 Li s + 10 -0.391527 1 Li s 14 0.366781 1 Li s + 102 -0.269656 6 Li s 52 0.197575 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.962231D+00 + MO Center= 1.2D+00, -1.3D+00, -9.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.521416 6 Li s 65 -1.317302 5 Li s + 56 1.203485 4 H pz 59 -1.063586 4 H pz + 115 -0.421457 6 Li dyy 112 -0.414957 6 Li dxx + 97 -0.395951 6 Li pz 6 0.393018 1 Li s + 14 0.386378 1 Li s 55 -0.358648 4 H py + + Vector 151 Occ=0.000000D+00 E= 3.963012D+00 + MO Center= -9.0D-01, -1.3D+00, 1.2D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.482310 6 Li s 123 -1.330048 7 Li s + 34 1.204327 2 H px 37 -1.065650 2 H px + 115 -0.410541 6 Li dyy 117 -0.411177 6 Li dzz + 95 -0.397883 6 Li px 6 0.385013 1 Li s + 14 0.373498 1 Li s 35 -0.352051 2 H py + + Vector 152 Occ=0.000000D+00 E= 4.287392D+00 + MO Center= -3.2D-01, -7.0D-01, -3.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.749734 5 Li s 123 2.747636 7 Li s + 94 2.489268 6 Li s 6 -1.756850 1 Li s + 60 -0.911618 5 Li s 118 -0.911069 7 Li s + 89 -0.767518 6 Li s 61 0.701825 5 Li s + 119 0.701395 7 Li s 83 -0.694770 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.317863D+00 + MO Center= -6.7D-01, -2.6D-01, -6.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.300711 5 Li s 123 -3.303312 7 Li s + 60 -1.138403 5 Li s 118 1.139180 7 Li s + 73 1.089300 5 Li s 131 -1.087270 7 Li s + 61 0.891645 5 Li s 119 -0.892175 7 Li s + 86 -0.863207 5 Li dyy 88 -0.865465 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.367316D+00 + MO Center= -4.2D-01, -1.1D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.911803 1 Li s 65 1.678291 5 Li s + 123 1.669902 7 Li s 94 -1.565223 6 Li s + 14 1.340070 1 Li s 1 -1.055931 1 Li s + 102 -1.010064 6 Li s 2 0.851211 1 Li s + 27 -0.749683 1 Li dyy 89 0.748899 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.400193D+00 + MO Center= 1.8D-01, -1.5D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.079633 6 Li s 6 3.020377 1 Li s + 89 -1.180272 6 Li s 1 -1.039981 1 Li s + 90 0.976818 6 Li s 14 0.911711 1 Li s + 2 0.819904 1 Li s 115 -0.807154 6 Li dyy + 112 -0.798960 6 Li dxx 117 -0.798991 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.025174D+00 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.652769 3 H s 148 -1.655224 8 H s + 102 -1.214096 6 Li s 47 0.947451 3 H px + 49 0.946097 3 H pz 154 0.947205 8 H px + 156 0.945844 8 H pz 44 -0.828229 3 H px + 46 -0.827042 3 H pz 151 -0.828003 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.747 0.907 0.776 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.888 0.773 0.859 0.934 0.976 0.923 0.695 0.841 0.592 0.602 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.614 0.727 0.875 0.793 0.682 0.774 0.807 0.950 0.739 0.709 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.916 0.876 0.876 0.925 0.811 0.925 0.867 0.678 0.975 0.778 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 42 46 45 43 47 49 51 48 + overlap 0.943 0.596 0.664 0.695 0.724 0.575 0.829 0.617 0.929 0.710 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 50 52 54 55 56 58 57 59 60 + overlap 0.862 0.903 0.947 0.927 0.894 0.960 0.680 0.710 0.969 0.943 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.969 0.940 0.971 0.954 0.963 0.990 0.968 0.886 0.889 0.981 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 76 75 78 77 79 80 + overlap 0.991 0.963 0.988 0.973 0.917 0.939 0.950 0.972 0.843 0.963 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 84 85 87 88 87 86 90 89 + overlap 0.967 0.824 0.773 0.911 0.677 0.891 0.567 0.832 0.958 0.838 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.831 0.828 0.986 0.846 0.959 0.989 0.990 0.980 0.984 0.995 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.996 0.996 0.999 0.999 0.997 0.991 0.996 0.980 1.000 0.985 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 117 120 118 119 118 + overlap 0.993 0.887 0.761 0.912 0.691 0.675 0.840 0.736 0.846 0.607 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 123 124 121 122 125 126 127 128 129 130 + overlap 0.561 0.974 0.735 0.588 0.819 0.892 0.998 0.990 0.997 0.989 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.986 0.990 0.965 0.989 0.945 0.976 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 0.999 0.976 0.947 0.977 0.946 0.779 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.779 0.998 1.000 0.977 0.976 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.44376001 y = -1.18790495 z = -0.44369659 + + moments of inertia (a.u.) + ------------------ + 467.189590113236 -2.037882189281 141.757845609397 + -2.037882189281 594.010663448894 -1.120051334598 + 141.757845609397 -1.120051334598 461.939239555659 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.330039 3.987491 1.052550 -4.710002 + 1 0 1 0 -1.194649 5.685717 4.919238 -11.799605 + 1 0 0 1 0.317994 3.955258 1.066769 -4.704034 + + 2 2 0 0 1.481580 -76.737927 -56.748897 134.968404 + 2 1 1 0 -0.628683 -8.567596 -6.308873 14.247786 + 2 1 0 1 -12.986656 22.646488 25.828082 -61.461226 + 2 0 2 0 -11.139639 -81.461338 -74.631170 144.952870 + 2 0 1 1 -0.731923 -8.488123 -6.301657 14.057856 + 2 0 0 2 1.976460 -77.674179 -57.768473 137.419111 + + Line search: + step= 1.00 grad=-4.4D-04 hess= 9.5D-05 energy= -29.706424 mode=downhill + new step= 2.30 predicted energy= -29.706584 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -0.99090705 -1.62307293 -0.98589173 + 2 h 1.0000 -0.97167183 -1.31867872 1.25738430 + 3 h 1.0000 0.23978314 3.49951314 0.25422377 + 4 h 1.0000 1.25202531 -1.30700862 -1.00100956 + 5 li 3.0000 1.29546712 -0.28925714 -2.81735006 + 6 li 3.0000 1.15041274 -1.40322486 1.12781357 + 7 li 3.0000 -2.79118714 -0.30607294 1.33922885 + 8 h 1.0000 0.84082420 3.45799418 0.85456034 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.4132930778 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.0033937282 -12.3457001509 -4.9953758623 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -151712,7 +199777,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -151724,1966 +199789,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2329.0 - Time prior to 1st pass: 2329.0 + Time after variat. SCF: 143.9 + Time prior to 1st pass: 143.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7072780301 -4.59D+01 1.74D-04 6.65D-05 2332.8 - 1.09D-04 6.48D-05 - d= 0,ls=0.0,diis 2 -29.7073231102 -4.51D-05 1.44D-04 8.41D-06 2336.7 - 3.09D-05 7.81D-06 - d= 0,ls=0.0,diis 3 -29.7073282800 -5.17D-06 1.05D-04 1.22D-06 2340.4 - 1.63D-05 7.11D-07 - d= 0,ls=0.0,diis 4 -29.7073242053 4.07D-06 6.60D-05 2.43D-06 2344.3 - 7.66D-06 9.67D-07 - d= 0,ls=0.0,diis 5 -29.7073311829 -6.98D-06 1.11D-05 5.25D-08 2348.0 - 2.78D-06 2.53D-08 - d= 0,ls=0.0,diis 6 -29.7073313025 -1.20D-07 7.97D-06 6.80D-09 2351.9 - 1.36D-06 4.49D-09 + d= 0,ls=0.0,diis 1 -29.7064800519 -4.61D+01 3.01D-04 8.71D-05 144.1 + 1.73D-04 8.16D-05 + d= 0,ls=0.0,diis 2 -29.7065732193 -9.32D-05 2.31D-04 1.25D-05 144.3 + 7.60D-05 1.26D-05 + d= 0,ls=0.0,diis 3 -29.7065848160 -1.16D-05 3.60D-05 1.63D-06 144.6 + 1.37D-05 1.46D-06 + d= 0,ls=0.0,diis 4 -29.7065865405 -1.72D-06 2.51D-05 2.87D-07 144.8 + 6.43D-06 2.48D-07 + d= 0,ls=0.0,diis 5 -29.7065867793 -2.39D-07 2.38D-05 1.17D-07 145.0 + 2.91D-06 4.76D-08 + d= 0,ls=0.0,diis 6 -29.7065869008 -1.21D-07 1.20D-05 7.10D-08 145.2 + 1.76D-06 2.91D-08 + d= 0,ls=0.0,diis 7 -29.7065870898 -1.89D-07 1.57D-06 1.09D-09 145.5 + 7.19D-07 7.59D-10 - Total DFT energy = -29.707331302470 - One electron energy = -71.197226473771 - Coulomb energy = 31.120865360351 - Exchange-Corr. energy = -5.835343612137 - Nuclear repulsion energy = 16.204373423088 + Total DFT energy = -29.706587089806 + One electron energy = -71.609424316150 + Coulomb energy = 31.320256683133 + Exchange-Corr. energy = -5.830712534608 + Nuclear repulsion energy = 16.413293077818 - Numeric. integr. density = 14.999998528260 + Numeric. integr. density = 15.000007666344 - Total iterative time = 22.9s + Total iterative time = 1.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782663D+00 - MO Center= -2.8D+00, -5.0D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.783109D+00 + MO Center= -2.8D+00, -3.1D-01, 1.3D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587351 7 Li s 119 0.435921 7 Li s + 118 0.587350 7 Li s 119 0.436005 7 Li s + 123 0.089839 7 Li s 73 0.041042 5 Li s + 131 -0.041205 7 Li s 141 -0.037119 7 Li dxx + 146 -0.036755 7 Li dzz 144 -0.035585 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782539D+00 - MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782929D+00 + MO Center= 1.3D+00, -2.9D-01, -2.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587355 5 Li s 61 0.435916 5 Li s + 60 0.587347 5 Li s 61 0.436014 5 Li s + 65 0.089697 5 Li s 73 -0.041505 5 Li s + 131 0.041389 7 Li s 88 -0.037141 5 Li dzz + 83 -0.036673 5 Li dxx 86 -0.035585 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.771228D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771929D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587357 6 Li s 90 0.435300 6 Li s + 89 0.587344 6 Li s 90 0.435448 6 Li s + 94 0.084150 6 Li s 112 -0.039555 6 Li dxx + 117 -0.039460 6 Li dzz 115 -0.035144 6 Li dyy + 102 -0.029786 6 Li s 73 0.026821 5 Li s + 131 0.026843 7 Li s 14 -0.026575 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.750006D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750007D+00 + MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588099 1 Li s 2 0.431250 1 Li s + 1 0.588052 1 Li s 2 0.431637 1 Li s + 6 0.106801 1 Li s 14 -0.057363 1 Li s + 24 -0.047019 1 Li dxx 29 -0.047049 1 Li dzz + 27 -0.043203 1 Li dyy 10 0.040411 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.518535D-01 - MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 9.2D-01 + Vector 5 Occ=1.000000D+00 E=-3.555293D-01 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246445 3 H s 148 0.246058 8 H s - 42 0.191388 3 H s 149 0.188784 8 H s - 40 0.183186 3 H s 147 0.183356 8 H s + 41 0.247381 3 H s 148 0.246908 8 H s + 149 0.195129 8 H s 42 0.193063 3 H s + 40 0.181079 3 H s 147 0.181446 8 H s + 14 -0.165275 1 Li s 73 0.070369 5 Li s + 131 0.070417 7 Li s 10 -0.052115 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.903587D-01 - MO Center= 2.9D-02, -1.3D+00, 4.1D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.893818D-01 + MO Center= 4.4D-02, -1.2D+00, 5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.267916 2 H s 52 0.264817 4 H s - 94 0.232346 6 Li s 6 0.198961 1 Li s - 31 0.168425 2 H s 51 0.166549 4 H s + 32 0.256158 2 H s 52 0.253680 4 H s + 94 0.237828 6 Li s 6 0.199141 1 Li s + 31 0.167484 2 H s 51 0.166044 4 H s + 123 0.119102 7 Li s 65 0.118184 5 Li s + 30 0.112547 2 H s 50 0.111612 4 H s - Vector 7 Occ=1.000000D+00 E=-2.610100D-01 - MO Center= 5.0D-02, -1.3D+00, 2.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.600761D-01 + MO Center= 6.5D-02, -1.3D+00, 3.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.319459 4 H s 32 0.317020 2 H s - 51 -0.188093 4 H s 31 0.186616 2 H s - 65 -0.159707 5 Li s 123 0.158307 7 Li s + 52 -0.309193 4 H s 32 0.307609 2 H s + 51 -0.187970 4 H s 31 0.186827 2 H s + 65 -0.165549 5 Li s 123 0.164334 7 Li s + 50 -0.123157 4 H s 30 0.122381 2 H s + 73 0.066318 5 Li s 131 -0.066489 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.668519D-01 - MO Center= -1.5D+00, -6.9D-01, -1.5D+00, r^2= 9.1D+00 + Vector 8 Occ=1.000000D+00 E=-1.681987D-01 + MO Center= -1.5D+00, -5.2D-01, -1.5D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.310905 1 Li s 102 -0.302625 6 Li s - 14 0.257012 1 Li s 65 0.224221 5 Li s - 6 0.222750 1 Li s 123 0.223494 7 Li s - 98 -0.191555 6 Li s + 10 0.348662 1 Li s 14 0.347035 1 Li s + 102 -0.333575 6 Li s 65 0.230607 5 Li s + 123 0.231116 7 Li s 6 0.206517 1 Li s + 98 -0.198679 6 Li s 66 -0.149820 5 Li px + 94 -0.148892 6 Li s 126 -0.148280 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.452863D-01 - MO Center= -1.4D+00, -3.1D-01, -1.4D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.443947D-01 + MO Center= -1.4D+00, -8.3D-02, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.485842 5 Li s 131 -0.488006 7 Li s - 123 -0.317145 7 Li s 65 0.315468 5 Li s - 127 -0.304752 7 Li s 69 0.301974 5 Li s - 124 0.158038 7 Li px 68 -0.155110 5 Li pz + 73 0.508776 5 Li s 131 -0.508781 7 Li s + 123 -0.327509 7 Li s 65 0.325808 5 Li s + 127 -0.317596 7 Li s 69 0.315657 5 Li s + 124 0.153485 7 Li px 68 -0.150416 5 Li pz + 66 -0.134760 5 Li px 17 0.131327 1 Li pz - Vector 10 Occ=0.000000D+00 E=-1.301439D-01 - MO Center= 5.6D-01, -5.2D-01, 5.7D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.296441D-01 + MO Center= 5.8D-01, -3.1D-01, 5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.679317 6 Li s 69 0.334852 5 Li s - 127 0.334329 7 Li s 98 0.261561 6 Li s - 14 -0.248017 1 Li s 94 0.241986 6 Li s - 6 -0.232782 1 Li s 10 -0.233792 1 Li s - 130 0.154510 7 Li pz 70 0.152221 5 Li px + 102 0.670286 6 Li s 69 0.297773 5 Li s + 127 0.296554 7 Li s 94 0.253278 6 Li s + 6 -0.241690 1 Li s 73 -0.191207 5 Li s + 131 -0.189359 7 Li s 99 0.168060 6 Li px + 101 0.168010 6 Li pz 130 0.162723 7 Li pz - Vector 11 Occ=0.000000D+00 E=-1.216392D-01 - MO Center= -1.5D-01, -2.4D+00, -1.7D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.213452D-01 + MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.890562 1 Li s 73 -0.972190 5 Li s - 131 -0.957648 7 Li s 98 0.479929 6 Li s - 102 0.261317 6 Li s 16 0.204053 1 Li py - 33 -0.201323 2 H s 53 -0.200717 4 H s - 10 0.194556 1 Li s 76 -0.181108 5 Li pz + 14 2.226571 1 Li s 73 -1.077250 5 Li s + 131 -1.066203 7 Li s 98 0.442671 6 Li s + 16 0.272079 1 Li py 10 0.224081 1 Li s + 33 -0.207885 2 H s 53 -0.206266 4 H s + 76 -0.193065 5 Li pz 132 -0.189025 7 Li px - Vector 12 Occ=0.000000D+00 E=-1.148183D-01 - MO Center= 4.1D-01, -8.4D-01, 3.9D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.146115D-01 + MO Center= 4.1D-01, -7.3D-01, 3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.444216 6 Li s 73 -0.498781 5 Li s - 131 -0.496855 7 Li s 14 -0.440679 1 Li s - 99 0.274609 6 Li px 101 0.273360 6 Li pz - 94 0.233783 6 Li s 10 0.210384 1 Li s - 103 -0.193351 6 Li px 105 -0.189372 6 Li pz + 102 1.537415 6 Li s 14 -0.763502 1 Li s + 73 -0.398204 5 Li s 131 -0.398362 7 Li s + 99 0.282701 6 Li px 101 0.280177 6 Li pz + 94 0.254819 6 Li s 10 0.230984 1 Li s + 103 -0.206793 6 Li px 105 -0.202964 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.120714D-01 - MO Center= 2.2D-01, -4.0D-01, 2.0D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.113632D-01 + MO Center= 2.1D-01, -1.9D-01, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.100581 7 Li s 73 2.087272 5 Li s - 17 0.711908 1 Li pz 15 -0.698301 1 Li px - 33 0.443389 2 H s 53 -0.445172 4 H s - 70 0.340767 5 Li px 130 -0.340496 7 Li pz - 76 0.306060 5 Li pz 132 -0.305989 7 Li px + 73 1.992685 5 Li s 131 -1.998340 7 Li s + 17 0.629291 1 Li pz 15 -0.617474 1 Li px + 33 0.426635 2 H s 53 -0.427674 4 H s + 70 0.345021 5 Li px 130 -0.344117 7 Li pz + 76 0.309583 5 Li pz 132 -0.308581 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.502311D-02 - MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.8D+01 + Vector 14 Occ=0.000000D+00 E=-9.390100D-02 + MO Center= -6.3D-01, -1.4D+00, -6.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.461761 5 Li s 131 -0.459729 7 Li s - 129 -0.438880 7 Li py 71 0.436674 5 Li py - 17 0.278590 1 Li pz 15 -0.274667 1 Li px - 101 0.181890 6 Li pz 99 -0.180848 6 Li px - 53 0.177209 4 H s 33 -0.173117 2 H s + 71 0.436425 5 Li py 129 -0.437191 7 Li py + 53 0.237426 4 H s 33 -0.234931 2 H s + 73 0.209898 5 Li s 17 0.201797 1 Li pz + 15 -0.197730 1 Li px 131 -0.197919 7 Li s + 99 -0.196878 6 Li px 101 0.197435 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.108988D-02 - MO Center= 5.9D-01, -6.9D-01, 5.8D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.244675D-02 + MO Center= 6.1D-01, -5.2D-01, 6.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.444684 1 Li s 102 -2.416326 6 Li s - 100 -0.615672 6 Li py 43 0.578138 3 H s - 150 -0.572850 8 H s 104 -0.523147 6 Li py - 15 0.441488 1 Li px 17 0.430551 1 Li pz - 103 0.381197 6 Li px 105 0.373265 6 Li pz + 102 -2.604879 6 Li s 14 2.454403 1 Li s + 150 -0.639926 8 H s 43 0.633876 3 H s + 100 -0.580658 6 Li py 104 -0.492968 6 Li py + 15 0.439997 1 Li px 17 0.430110 1 Li pz + 103 0.408724 6 Li px 105 0.400202 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.212950D-02 - MO Center= -7.3D-02, -4.8D-01, -7.5D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.236524D-02 + MO Center= -1.3D-01, 2.6D-01, -1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.988144 1 Li s 102 -0.703481 6 Li s - 53 -0.543493 4 H s 33 -0.538955 2 H s - 131 0.394019 7 Li s 73 0.390099 5 Li s - 98 -0.357166 6 Li s 72 0.342572 5 Li pz - 128 0.343690 7 Li px 99 -0.290881 6 Li px + 98 -0.617687 6 Li s 14 0.581428 1 Li s + 131 0.447171 7 Li s 73 0.443656 5 Li s + 10 0.425859 1 Li s 102 -0.408786 6 Li s + 12 -0.360092 1 Li py 150 0.357328 8 H s + 16 -0.343265 1 Li py 53 -0.308259 4 H s - Vector 17 Occ=0.000000D+00 E=-7.843568D-02 - MO Center= -5.7D-01, -2.1D-01, -5.5D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.899373D-02 + MO Center= -4.4D-01, -3.2D-01, -4.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.866990 6 Li s 127 0.791548 7 Li s - 69 0.778122 5 Li s 33 -0.729000 2 H s - 14 -0.720591 1 Li s 53 -0.714189 4 H s - 12 0.582318 1 Li py 16 0.551372 1 Li py - 104 -0.502594 6 Li py 128 0.479120 7 Li px + 33 -0.868623 2 H s 53 -0.855676 4 H s + 127 0.800233 7 Li s 14 0.790769 1 Li s + 69 0.791606 5 Li s 73 -0.673619 5 Li s + 131 -0.669768 7 Li s 128 0.562457 7 Li px + 72 0.551345 5 Li pz 16 0.543111 1 Li py - Vector 18 Occ=0.000000D+00 E=-7.581202D-02 - MO Center= 7.6D-01, -1.0D+00, 7.2D-01, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.519485D-02 + MO Center= 7.3D-01, -9.0D-01, 7.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.494599 2 H s 53 -1.495147 4 H s - 101 -0.760196 6 Li pz 99 0.748872 6 Li px - 105 -0.592245 6 Li pz 103 0.575174 6 Li px - 72 0.541020 5 Li pz 128 -0.532326 7 Li px - 131 0.517737 7 Li s 73 -0.504050 5 Li s + 33 1.422760 2 H s 53 -1.427380 4 H s + 101 -0.768088 6 Li pz 99 0.756131 6 Li px + 105 -0.590003 6 Li pz 103 0.573457 6 Li px + 72 0.554953 5 Li pz 128 -0.543392 7 Li px + 69 0.478769 5 Li s 127 -0.467927 7 Li s - Vector 19 Occ=0.000000D+00 E=-7.118681D-02 - MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.161979D-02 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.505174 1 Li s 102 -6.592947 6 Li s - 103 1.003749 6 Li px 105 0.985549 6 Li pz - 150 -0.736120 8 H s 16 0.696016 1 Li py - 15 0.642637 1 Li px 73 -0.631468 5 Li s - 17 0.624763 1 Li pz 131 -0.626056 7 Li s + 14 10.947769 1 Li s 102 -6.394547 6 Li s + 73 -2.036120 5 Li s 131 -2.034899 7 Li s + 103 0.956831 6 Li px 105 0.942693 6 Li pz + 16 0.848809 1 Li py 98 0.776841 6 Li s + 10 -0.737099 1 Li s 15 0.723924 1 Li px - Vector 20 Occ=0.000000D+00 E=-7.020641D-02 - MO Center= -9.9D-01, -3.0D-01, -9.5D-01, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.021144D-02 + MO Center= -1.2D+00, 2.0D-01, -1.2D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.310172 1 Li s 131 -4.864465 7 Li s - 73 -4.793892 5 Li s 102 1.753565 6 Li s - 98 1.055589 6 Li s 33 -1.023243 2 H s - 53 -1.026618 4 H s 76 -0.920604 5 Li pz - 132 -0.921510 7 Li px 104 0.837867 6 Li py + 14 5.955695 1 Li s 131 -4.824422 7 Li s + 73 -4.791557 5 Li s 102 2.739637 6 Li s + 76 -0.913690 5 Li pz 132 -0.907364 7 Li px + 43 -0.898134 3 H s 104 0.891970 6 Li py + 98 0.823691 6 Li s 150 0.791752 8 H s - Vector 21 Occ=0.000000D+00 E=-6.666205D-02 - MO Center= 7.5D-01, -1.6D+00, 8.4D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.618009D-02 + MO Center= 4.2D-01, -1.7D+00, 4.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.804476 6 Li s 14 -1.786169 1 Li s - 98 -1.062980 6 Li s 150 0.720414 8 H s - 127 -0.596984 7 Li s 13 0.583331 1 Li pz - 43 -0.583749 3 H s 11 0.568713 1 Li px - 104 0.533539 6 Li py 69 -0.522033 5 Li s + 102 3.143951 6 Li s 14 -1.327800 1 Li s + 98 -0.841126 6 Li s 150 0.772963 8 H s + 104 0.654177 6 Li py 43 -0.637502 3 H s + 13 0.618624 1 Li pz 11 0.607227 1 Li px + 76 -0.528817 5 Li pz 132 -0.515979 7 Li px - Vector 22 Occ=0.000000D+00 E=-6.577111D-02 - MO Center= -2.3D+00, 9.8D-01, -2.4D+00, r^2= 5.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.544736D-02 + MO Center= -2.4D+00, 1.0D+00, -2.5D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.630317 5 Li s 131 -2.578823 7 Li s - 69 -1.353597 5 Li s 127 1.320450 7 Li s - 74 -0.720705 5 Li px 134 0.687481 7 Li pz - 53 0.319834 4 H s 33 -0.316733 2 H s - 11 0.232309 1 Li px 72 -0.228429 5 Li pz + 73 2.362109 5 Li s 131 -2.316088 7 Li s + 69 -1.412681 5 Li s 127 1.397496 7 Li s + 74 -0.854204 5 Li px 134 0.826393 7 Li pz + 33 -0.346845 2 H s 53 0.341137 4 H s + 72 -0.307235 5 Li pz 128 0.302755 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.312438D-02 - MO Center= 1.1D-01, 3.5D-01, 1.7D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.322528D-02 + MO Center= 2.4D-01, 8.4D-01, 3.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.396771 6 Li pz 103 1.369032 6 Li px - 15 -1.117857 1 Li px 17 1.122144 1 Li pz - 76 -1.024131 5 Li pz 132 1.012208 7 Li px - 73 -1.004746 5 Li s 134 0.928544 7 Li pz - 74 -0.890292 5 Li px 131 0.853101 7 Li s + 73 1.353848 5 Li s 105 1.302297 6 Li pz + 103 -1.281213 6 Li px 131 -1.221187 7 Li s + 17 -1.127124 1 Li pz 15 1.120250 1 Li px + 76 1.074253 5 Li pz 132 -1.062537 7 Li px + 13 -0.804743 1 Li pz 11 0.797808 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.027605D-02 - MO Center= -1.0D+00, 6.4D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.995720D-02 + MO Center= -9.5D-01, 8.5D-01, -9.9D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.298695 1 Li s 131 -6.094534 7 Li s - 73 -6.035864 5 Li s 10 3.519640 1 Li s - 76 -1.730229 5 Li pz 132 -1.736749 7 Li px - 102 1.725277 6 Li s 134 1.488273 7 Li pz - 74 1.470842 5 Li px 69 -1.229984 5 Li s + 14 12.223024 1 Li s 73 -6.938514 5 Li s + 131 -6.946789 7 Li s 10 3.918331 1 Li s + 76 -1.869221 5 Li pz 132 -1.867493 7 Li px + 102 1.715076 6 Li s 134 1.568415 7 Li pz + 74 1.551522 5 Li px 69 -1.445604 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.749419D-02 - MO Center= -2.1D-01, -1.6D+00, -2.1D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.741748D-02 + MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.378931 1 Li s 131 -7.874045 7 Li s - 73 -7.801319 5 Li s 102 6.134369 6 Li s - 15 -1.715151 1 Li px 17 -1.656781 1 Li pz - 134 1.657852 7 Li pz 74 1.635110 5 Li px - 16 1.531538 1 Li py 76 -1.065503 5 Li pz + 14 9.253494 1 Li s 73 -8.447924 5 Li s + 131 -8.458904 7 Li s 102 7.569115 6 Li s + 16 2.098719 1 Li py 15 -1.883194 1 Li px + 17 -1.839144 1 Li pz 134 1.650205 7 Li pz + 74 1.631017 5 Li px 76 -1.130336 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.503477D-02 - MO Center= 8.9D-02, -4.8D-01, 1.0D-01, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.501619D-02 + MO Center= 4.8D-01, -5.7D-01, 4.9D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.720224 6 Li s 14 -13.124680 1 Li s - 131 -4.785857 7 Li s 73 -4.613446 5 Li s - 103 -4.113486 6 Li px 105 -4.078743 6 Li pz - 15 -3.485450 1 Li px 17 -3.302937 1 Li pz - 10 -2.979615 1 Li s 98 2.665577 6 Li s + 102 21.059934 6 Li s 14 -12.893778 1 Li s + 131 -4.041118 7 Li s 103 -3.925762 6 Li px + 73 -3.905379 5 Li s 105 -3.892684 6 Li pz + 15 -3.264680 1 Li px 10 -3.227765 1 Li s + 17 -3.112811 1 Li pz 98 2.691359 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.357742D-02 - MO Center= -1.1D+00, -3.2D+00, -1.2D+00, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.323320D-02 + MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.083799 5 Li s 131 4.920231 7 Li s - 17 -4.895064 1 Li pz 15 4.748336 1 Li px - 103 -1.692092 6 Li px 105 1.638322 6 Li pz - 74 1.061386 5 Li px 134 -1.031475 7 Li pz - 72 0.771270 5 Li pz 128 -0.773024 7 Li px + 73 5.725951 5 Li s 131 -5.515077 7 Li s + 17 5.185934 1 Li pz 15 -5.026037 1 Li px + 103 1.618021 6 Li px 105 -1.545789 6 Li pz + 74 -0.887054 5 Li px 134 0.852687 7 Li pz + 72 -0.696265 5 Li pz 128 0.696996 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.048530D-02 - MO Center= -7.2D-02, -1.4D+00, -8.0D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.883623D-02 + MO Center= -1.6D-01, -1.3D+00, -1.5D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.396167 1 Li pz 15 4.255998 1 Li px - 73 -4.177094 5 Li s 131 4.046158 7 Li s - 133 -1.576241 7 Li py 75 1.559565 5 Li py - 103 -1.106993 6 Li px 105 1.044167 6 Li pz - 132 -1.012429 7 Li px 76 1.001755 5 Li pz + 17 -3.103206 1 Li pz 15 3.014684 1 Li px + 73 -2.768878 5 Li s 131 2.753589 7 Li s + 133 -1.561641 7 Li py 75 1.532320 5 Li py + 76 0.894981 5 Li pz 132 -0.868630 7 Li px + 103 -0.636533 6 Li px 105 0.613025 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.690377D-02 - MO Center= -2.8D-01, -1.4D+00, -2.7D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.745806D-02 + MO Center= -1.1D-01, -1.1D+00, -1.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.130366 6 Li s 73 -6.192359 5 Li s - 131 -6.178497 7 Li s 14 3.330964 1 Li s - 132 -2.107171 7 Li px 76 -2.088697 5 Li pz - 16 1.536901 1 Li py 103 -1.406171 6 Li px - 98 1.379554 6 Li s 105 -1.369793 6 Li pz + 102 7.054793 6 Li s 73 -4.794368 5 Li s + 131 -4.663091 7 Li s 14 2.405315 1 Li s + 132 -1.736782 7 Li px 76 -1.714521 5 Li pz + 98 1.236806 6 Li s 103 -1.093622 6 Li px + 105 -1.063626 6 Li pz 75 1.036920 5 Li py - Vector 30 Occ=0.000000D+00 E=-4.405388D-02 - MO Center= -5.4D-01, -2.0D+00, -5.7D-01, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.446220D-02 + MO Center= -8.5D-01, -2.3D+00, -8.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.150769 1 Li s 102 -12.069091 6 Li s - 131 -9.734832 7 Li s 73 -9.582310 5 Li s - 16 5.570549 1 Li py 17 3.744223 1 Li pz - 15 3.696620 1 Li px 103 2.033932 6 Li px - 105 2.010028 6 Li pz 10 1.837987 1 Li s + 14 26.011030 1 Li s 102 -9.465689 6 Li s + 73 -7.896058 5 Li s 131 -7.857724 7 Li s + 16 5.123453 1 Li py 15 3.419622 1 Li px + 17 3.399705 1 Li pz 10 1.599477 1 Li s + 76 -1.606920 5 Li pz 132 -1.576200 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.708572D-02 - MO Center= 2.6D-01, -1.6D+00, 1.3D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.780500D-02 + MO Center= -5.5D-01, -1.4D+00, -5.7D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.235849 6 Li s 131 -5.174572 7 Li s - 73 -3.417711 5 Li s 132 -2.678507 7 Li px - 104 2.641663 6 Li py 76 -2.490923 5 Li pz - 10 1.769190 1 Li s 16 -1.742100 1 Li py - 98 -1.648887 6 Li s 17 1.429392 1 Li pz + 73 36.264881 5 Li s 131 -36.222945 7 Li s + 17 14.090115 1 Li pz 15 -13.895663 1 Li px + 134 5.685247 7 Li pz 74 -5.622789 5 Li px + 75 -4.830282 5 Li py 133 4.780739 7 Li py + 76 3.824392 5 Li pz 132 -3.773252 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.658780D-02 - MO Center= -6.6D-01, -1.3D+00, -5.1D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.588295D-02 + MO Center= 2.3D-01, -1.7D+00, 2.4D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.762284 7 Li s 73 43.431517 5 Li s - 17 18.271752 1 Li pz 15 -18.010435 1 Li px - 134 7.200880 7 Li pz 74 -6.965426 5 Li px - 75 -5.216741 5 Li py 133 5.191676 7 Li py - 76 4.338485 5 Li pz 132 -4.226438 7 Li px + 102 13.207469 6 Li s 73 -8.368853 5 Li s + 131 -8.310135 7 Li s 14 3.294276 1 Li s + 76 -3.154566 5 Li pz 132 -3.155512 7 Li px + 104 2.850046 6 Li py 10 1.915013 1 Li s + 103 -1.828982 6 Li px 105 -1.829313 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.323388D-02 - MO Center= -8.6D-01, -1.5D+00, -8.3D-01, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.219407D-02 + MO Center= -1.1D+00, -1.1D+00, -6.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 67.066223 1 Li s 73 -30.148292 5 Li s - 131 -29.893368 7 Li s 16 6.893381 1 Li py - 134 6.219666 7 Li pz 74 6.158609 5 Li px - 102 -5.757153 6 Li s 76 -4.570005 5 Li pz - 132 -4.472048 7 Li px 15 2.778123 1 Li px + 14 64.181197 1 Li s 73 -27.534941 5 Li s + 131 -26.975997 7 Li s 102 -8.267776 6 Li s + 16 7.680424 1 Li py 134 5.949729 7 Li pz + 74 5.522657 5 Li px 76 -3.729210 5 Li pz + 132 -3.416541 7 Li px 75 2.667320 5 Li py - Vector 34 Occ=0.000000D+00 E=-3.249057D-02 - MO Center= 1.9D+00, -1.9D+00, 1.8D+00, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-3.210133D-02 + MO Center= 1.9D+00, -1.8D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.009275 7 Li s 73 -4.546321 5 Li s - 103 4.229350 6 Li px 105 -4.238488 6 Li pz - 74 -1.900119 5 Li px 134 1.812552 7 Li pz - 132 1.531408 7 Li px 76 -1.407244 5 Li pz - 33 -1.307670 2 H s 53 1.309024 4 H s + 131 7.002035 7 Li s 14 -5.162501 1 Li s + 105 -4.226302 6 Li pz 103 4.108642 6 Li px + 74 -2.430848 5 Li px 73 -2.348287 5 Li s + 132 1.906374 7 Li px 134 1.463600 7 Li pz + 76 -1.233218 5 Li pz 53 1.180896 4 H s - Vector 35 Occ=0.000000D+00 E=-2.873805D-02 - MO Center= -9.7D-01, -9.9D-01, -1.1D+00, r^2= 6.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.716591D-02 + MO Center= -7.5D-01, -1.2D+00, -6.6D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.709703 1 Li s 102 -39.688358 6 Li s - 17 8.310133 1 Li pz 15 7.537823 1 Li px - 131 -7.297239 7 Li s 105 6.950847 6 Li pz - 103 6.800719 6 Li px 73 -4.385095 5 Li s - 127 -2.225342 7 Li s 69 -2.195164 5 Li s + 14 56.212080 1 Li s 102 -42.276259 6 Li s + 73 -9.679456 5 Li s 15 9.406690 1 Li px + 17 7.766530 1 Li pz 103 7.676578 6 Li px + 105 7.063988 6 Li pz 131 -3.758723 7 Li s + 16 2.281448 1 Li py 76 -1.639698 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.860793D-02 - MO Center= -1.5D+00, 3.2D-01, -1.5D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.709622D-02 + MO Center= -1.3D+00, 6.5D-01, -1.4D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.416667 5 Li s 131 -34.814424 7 Li s - 15 -10.575644 1 Li px 17 10.106744 1 Li pz - 76 6.847352 5 Li pz 132 -6.745866 7 Li px - 74 -4.224151 5 Li px 134 4.234823 7 Li pz - 75 -3.900805 5 Li py 133 3.821444 7 Li py + 131 -30.516682 7 Li s 73 29.333316 5 Li s + 17 8.663124 1 Li pz 15 -6.819675 1 Li px + 132 -6.391146 7 Li px 76 6.235405 5 Li pz + 14 5.360320 1 Li s 102 -4.126253 6 Li s + 133 3.603249 7 Li py 134 3.599660 7 Li pz - Vector 37 Occ=0.000000D+00 E=-2.503648D-02 - MO Center= 9.0D-01, -1.7D-01, 9.2D-01, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.367538D-02 + MO Center= -5.7D-02, 1.5D-01, -8.2D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.617287 6 Li s 14 -9.470098 1 Li s - 10 9.168763 1 Li s 98 -3.957940 6 Li s - 73 -3.832887 5 Li s 131 -3.692367 7 Li s - 127 -3.658847 7 Li s 69 -3.628038 5 Li s - 103 -3.591954 6 Li px 105 -3.567418 6 Li pz + 10 11.518957 1 Li s 14 10.474826 1 Li s + 102 -4.633135 6 Li s 98 -4.476185 6 Li s + 69 -3.965118 5 Li s 127 -3.978195 7 Li s + 131 -3.273088 7 Li s 73 -2.925990 5 Li s + 12 2.504216 1 Li py 11 2.099154 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.194272D-02 - MO Center= -3.4D-01, -6.4D-01, -3.6D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.217870D-02 + MO Center= 5.6D-01, -6.9D-01, 5.5D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.280419 6 Li s 73 -18.642329 5 Li s - 131 -17.756138 7 Li s 14 11.943861 1 Li s - 10 -5.527174 1 Li s 103 -4.915901 6 Li px - 105 -4.892712 6 Li pz 76 -4.263165 5 Li pz - 132 -4.077786 7 Li px 16 3.357969 1 Li py + 102 28.905578 6 Li s 73 -17.270418 5 Li s + 131 -16.731166 7 Li s 103 -5.806929 6 Li px + 14 5.746538 1 Li s 105 -5.736705 6 Li pz + 76 -3.811220 5 Li pz 132 -3.699902 7 Li px + 16 3.240748 1 Li py 33 2.758567 2 H s - Vector 39 Occ=0.000000D+00 E=-2.000626D-02 - MO Center= 7.1D-01, -2.6D-01, 6.9D-01, r^2= 4.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.878724D-02 + MO Center= 6.4D-01, -3.4D-01, 6.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.963998 6 Li s 14 -14.449259 1 Li s - 98 7.454704 6 Li s 33 -3.020416 2 H s - 53 -3.031751 4 H s 99 -3.025244 6 Li px - 101 -2.986089 6 Li pz 43 2.579117 3 H s - 17 -2.414196 1 Li pz 15 -2.318457 1 Li px + 102 15.592125 6 Li s 14 -10.468725 1 Li s + 98 7.135067 6 Li s 99 -3.001690 6 Li px + 101 -2.952601 6 Li pz 73 -2.930837 5 Li s + 33 -2.815459 2 H s 53 -2.802206 4 H s + 131 -2.678236 7 Li s 43 2.591028 3 H s - Vector 40 Occ=0.000000D+00 E=-1.742759D-02 - MO Center= -3.7D-01, 1.2D+00, -3.6D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.773214D-02 + MO Center= -4.2D-01, 1.5D+00, -4.3D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.923160 7 Li s 73 17.527598 5 Li s - 17 7.871858 1 Li pz 15 -7.723315 1 Li px - 69 -6.294129 5 Li s 127 6.261878 7 Li s - 13 -4.337398 1 Li pz 11 4.281206 1 Li px - 134 3.423734 7 Li pz 74 -3.282122 5 Li px + 131 -21.089647 7 Li s 73 20.841335 5 Li s + 17 9.194480 1 Li pz 15 -9.006470 1 Li px + 69 -5.712672 5 Li s 127 5.682220 7 Li s + 13 -3.937082 1 Li pz 11 3.885003 1 Li px + 75 -3.777745 5 Li py 133 3.747621 7 Li py - Vector 41 Occ=0.000000D+00 E=-1.524959D-02 - MO Center= 9.2D-01, 1.5D+00, 9.0D-01, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.574251D-02 + MO Center= 8.3D-01, 8.6D-01, 8.2D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.511351 1 Li s 102 -15.401785 6 Li s - 73 -11.603042 5 Li s 131 -11.182806 7 Li s - 16 4.810104 1 Li py 98 -3.344556 6 Li s - 74 3.222018 5 Li px 134 3.163012 7 Li pz - 103 2.648124 6 Li px 105 2.627374 6 Li pz + 14 42.536286 1 Li s 102 -19.979015 6 Li s + 73 -11.727157 5 Li s 131 -11.471225 7 Li s + 16 5.583456 1 Li py 98 -3.348834 6 Li s + 103 3.332176 6 Li px 105 3.309246 6 Li pz + 74 3.285957 5 Li px 134 3.261132 7 Li pz - Vector 42 Occ=0.000000D+00 E= 3.500378D-03 - MO Center= -4.2D-01, -1.9D+00, -4.1D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.151927D-03 + MO Center= -4.1D-01, -1.9D+00, -4.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.076595 5 Li s 131 -21.051776 7 Li s - 17 10.799278 1 Li pz 15 -10.481030 1 Li px - 133 3.093887 7 Li py 75 -3.049811 5 Li py - 134 2.864377 7 Li pz 74 -2.827803 5 Li px - 33 -2.211107 2 H s 53 2.079866 4 H s + 73 18.178662 5 Li s 131 -18.141394 7 Li s + 17 9.291557 1 Li pz 15 -9.074922 1 Li px + 75 -2.958284 5 Li py 133 2.968819 7 Li py + 134 2.160842 7 Li pz 74 -2.130758 5 Li px + 33 -1.755223 2 H s 53 1.711247 4 H s - Vector 43 Occ=0.000000D+00 E= 4.249677D-03 - MO Center= -1.4D-01, -5.6D-01, -1.5D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 3.879217D-03 + MO Center= -3.4D-01, -4.0D-01, -3.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.282370 1 Li s 102 -8.458566 6 Li s - 69 3.920159 5 Li s 127 3.847867 7 Li s - 10 -3.188691 1 Li s 73 -3.026228 5 Li s - 15 2.208236 1 Li px 128 1.933377 7 Li px - 72 1.896920 5 Li pz 131 -1.858221 7 Li s + 14 7.046683 1 Li s 102 -5.782262 6 Li s + 69 3.832988 5 Li s 127 3.824159 7 Li s + 10 -3.657796 1 Li s 128 1.820884 7 Li px + 72 1.795743 5 Li pz 53 -1.693122 4 H s + 33 -1.659027 2 H s 15 1.552105 1 Li px - Vector 44 Occ=0.000000D+00 E= 7.525205D-03 - MO Center= 3.5D-01, -2.3D+00, 3.2D-01, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 8.150840D-03 + MO Center= 3.1D-01, -1.8D+00, 3.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.988901 1 Li s 73 -15.522527 5 Li s - 131 -15.425855 7 Li s 102 15.098953 6 Li s - 98 -7.740769 6 Li s 10 4.406583 1 Li s - 33 3.658589 2 H s 53 3.592259 4 H s - 76 -3.412382 5 Li pz 132 -3.352496 7 Li px + 14 26.783942 1 Li s 73 -17.876634 5 Li s + 131 -17.725745 7 Li s 102 10.609710 6 Li s + 98 -7.936101 6 Li s 10 6.209757 1 Li s + 16 4.097641 1 Li py 76 -3.636014 5 Li pz + 132 -3.581006 7 Li px 69 -3.364318 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.129408D-02 - MO Center= 4.7D-02, 9.0D-01, 3.4D-02, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.249191D-02 + MO Center= -9.8D-01, -1.6D+00, -1.0D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.011984 1 Li s 102 -12.025998 6 Li s - 73 -7.934293 5 Li s 131 -7.840663 7 Li s - 10 -4.747826 1 Li s 98 3.874780 6 Li s - 15 2.691386 1 Li px 17 2.610372 1 Li pz - 103 2.512682 6 Li px 105 2.483453 6 Li pz + 15 -1.335132 1 Li px 11 1.294354 1 Li px + 13 -1.256656 1 Li pz 69 -1.235508 5 Li s + 17 1.200435 1 Li pz 127 1.128171 7 Li s + 72 -1.100389 5 Li pz 128 1.054755 7 Li px + 105 -1.032427 6 Li pz 73 0.877824 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.356704D-02 - MO Center= -1.1D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.345939D-02 + MO Center= 1.8D-01, 8.4D-01, 2.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.640374 1 Li pz 11 1.602939 1 Li px - 73 -1.516407 5 Li s 105 -1.443502 6 Li pz - 131 1.421182 7 Li s 103 1.386430 6 Li px - 15 -1.085890 1 Li px 17 1.084214 1 Li pz - 72 -0.906424 5 Li pz 128 0.896761 7 Li px + 14 24.447918 1 Li s 102 -10.362334 6 Li s + 73 -7.549601 5 Li s 10 -7.504571 1 Li s + 131 -7.342403 7 Li s 98 3.707739 6 Li s + 69 2.952701 5 Li s 127 2.954640 7 Li s + 15 2.732731 1 Li px 17 2.691570 1 Li pz - Vector 47 Occ=0.000000D+00 E= 2.011779D-02 - MO Center= -1.1D+00, -6.3D-01, -1.0D+00, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.830376D-02 + MO Center= -2.8D-01, -1.7D+00, -2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.455688 1 Li s 73 -10.599512 5 Li s - 131 -9.592914 7 Li s 102 -5.842713 6 Li s - 10 -4.761890 1 Li s 15 3.922918 1 Li px - 16 3.697684 1 Li py 17 3.606388 1 Li pz - 76 -2.620707 5 Li pz 132 -2.428768 7 Li px + 131 -13.162629 7 Li s 73 13.062153 5 Li s + 33 -6.591571 2 H s 53 6.536100 4 H s + 17 2.855312 1 Li pz 15 -2.839016 1 Li px + 127 2.553542 7 Li s 69 -2.460673 5 Li s + 132 -2.470859 7 Li px 76 2.449264 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.038685D-02 - MO Center= -1.9D-01, -1.4D+00, -1.7D-01, r^2= 2.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.092864D-02 + MO Center= -1.2D+00, -7.1D-01, -1.2D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.606473 7 Li s 73 14.758606 5 Li s - 53 7.064324 4 H s 33 -7.022576 2 H s - 17 4.093042 1 Li pz 15 -3.854497 1 Li px - 69 -3.601084 5 Li s 127 3.605047 7 Li s - 132 -2.816173 7 Li px 76 2.619482 5 Li pz + 14 21.689921 1 Li s 131 -8.039145 7 Li s + 73 -7.988422 5 Li s 102 -3.818785 6 Li s + 16 3.592151 1 Li py 15 3.282807 1 Li px + 17 3.263995 1 Li pz 10 -3.109445 1 Li s + 98 -2.405354 6 Li s 76 -2.078823 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.659088D-02 - MO Center= -1.1D-01, -1.2D+00, -9.8D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.662398D-02 + MO Center= -9.9D-02, -7.7D-01, -7.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.994508 6 Li s 14 -17.041692 1 Li s - 98 -9.463821 6 Li s 73 -4.355200 5 Li s - 131 -4.335898 7 Li s 103 -3.987692 6 Li px - 105 -3.898972 6 Li pz 10 3.635558 1 Li s - 15 -3.236069 1 Li px 17 -3.220544 1 Li pz + 131 -4.051937 7 Li s 73 4.023564 5 Li s + 103 -2.186195 6 Li px 105 2.172456 6 Li pz + 101 -1.923802 6 Li pz 99 1.889846 6 Li px + 127 1.682273 7 Li s 69 -1.649385 5 Li s + 132 -1.361408 7 Li px 76 1.330591 5 Li pz - Vector 50 Occ=0.000000D+00 E= 2.726063D-02 - MO Center= -3.3D-01, -7.8D-01, -3.4D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.813530D-02 + MO Center= 7.0D-02, -9.4D-01, 6.6D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.921543 6 Li pz 105 1.924347 6 Li pz - 103 -1.863397 6 Li px 99 1.843564 6 Li px - 74 1.419460 5 Li px 134 -1.402105 7 Li pz - 72 -1.262675 5 Li pz 128 1.257931 7 Li px - 69 -1.135132 5 Li s 127 1.087207 7 Li s + 102 24.112362 6 Li s 14 -21.418439 1 Li s + 98 -10.216785 6 Li s 103 -3.867925 6 Li px + 105 -3.816857 6 Li pz 69 3.512145 5 Li s + 127 3.474698 7 Li s 15 -3.308200 1 Li px + 17 -3.255977 1 Li pz 10 2.984475 1 Li s - Vector 51 Occ=0.000000D+00 E= 3.245371D-02 - MO Center= -3.2D-01, -7.5D-01, -3.3D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.349127D-02 + MO Center= -3.8D-01, -6.5D-01, -3.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.107615 1 Li s 131 -4.891712 7 Li s - 73 -4.632049 5 Li s 102 4.242531 6 Li s - 98 3.585419 6 Li s 10 -2.323487 1 Li s - 100 1.962174 6 Li py 43 1.762464 3 H s - 72 -1.619524 5 Li pz 128 -1.616946 7 Li px + 102 4.830262 6 Li s 131 -4.385832 7 Li s + 73 -4.038156 5 Li s 14 3.507490 1 Li s + 10 -3.340536 1 Li s 98 2.952730 6 Li s + 53 2.601559 4 H s 33 2.571469 2 H s + 100 1.992687 6 Li py 43 1.953799 3 H s - Vector 52 Occ=0.000000D+00 E= 3.954543D-02 - MO Center= -5.7D-01, -6.9D-01, -5.3D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.764603D-02 + MO Center= -6.7D-01, -3.2D-01, -6.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.668789 7 Li s 73 31.358723 5 Li s - 17 11.256851 1 Li pz 15 -10.969894 1 Li px - 69 -4.503649 5 Li s 127 4.487551 7 Li s - 134 4.359712 7 Li pz 33 4.263599 2 H s - 74 -4.210646 5 Li px 76 4.168444 5 Li pz + 73 28.357794 5 Li s 131 -28.239308 7 Li s + 17 9.225767 1 Li pz 15 -9.060406 1 Li px + 69 -4.386983 5 Li s 127 4.374908 7 Li s + 76 3.964683 5 Li pz 132 -3.913786 7 Li px + 134 3.794374 7 Li pz 74 -3.741078 5 Li px - Vector 53 Occ=0.000000D+00 E= 4.145469D-02 - MO Center= -6.3D-01, -2.2D+00, -6.8D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.081518D-02 + MO Center= -3.1D-01, -2.0D+00, -3.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.961341 1 Li s 73 -15.004299 5 Li s - 131 -14.126392 7 Li s 102 -13.073682 6 Li s - 53 4.045338 4 H s 33 3.867919 2 H s - 10 -3.654101 1 Li s 98 -3.420579 6 Li s - 16 3.201849 1 Li py 15 3.124028 1 Li px + 14 41.397182 1 Li s 102 -14.908386 6 Li s + 131 -12.955565 7 Li s 73 -12.769589 5 Li s + 33 4.470601 2 H s 53 4.457126 4 H s + 98 -3.604342 6 Li s 16 3.493028 1 Li py + 10 -3.185176 1 Li s 17 3.009631 1 Li pz - Vector 54 Occ=0.000000D+00 E= 5.167902D-02 - MO Center= -1.1D+00, -6.5D-01, -1.1D+00, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.082254D-02 + MO Center= -6.0D-01, -1.6D+00, -5.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.197836 1 Li s 10 -8.042447 1 Li s - 73 -7.060716 5 Li s 131 -6.944590 7 Li s - 102 5.168667 6 Li s 98 -3.805074 6 Li s - 69 3.783264 5 Li s 127 3.772795 7 Li s - 12 -3.213923 1 Li py 16 2.660305 1 Li py + 14 30.422363 1 Li s 131 -12.973788 7 Li s + 73 -12.900373 5 Li s 10 -11.492821 1 Li s + 69 4.927516 5 Li s 127 4.942285 7 Li s + 33 -4.097663 2 H s 53 -4.066101 4 H s + 102 -3.622682 6 Li s 16 3.394673 1 Li py - Vector 55 Occ=0.000000D+00 E= 5.262851D-02 - MO Center= -1.4D-01, -1.7D+00, -1.6D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.383154D-02 + MO Center= -7.9D-01, -6.9D-01, -7.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.811196 1 Li s 131 -9.499553 7 Li s - 73 -9.431470 5 Li s 10 -8.722400 1 Li s - 53 -6.441953 4 H s 33 -6.388998 2 H s - 98 5.364887 6 Li s 69 4.418449 5 Li s - 127 4.423111 7 Li s 102 -2.368818 6 Li s + 102 7.484784 6 Li s 10 -5.849655 1 Li s + 14 -4.391005 1 Li s 98 -4.349545 6 Li s + 127 3.412283 7 Li s 12 -3.332742 1 Li py + 69 3.319701 5 Li s 53 2.732020 4 H s + 33 2.660904 2 H s 130 -1.974898 7 Li pz - Vector 56 Occ=0.000000D+00 E= 5.756951D-02 - MO Center= 1.3D-01, -6.0D-01, 1.1D-01, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.802193D-02 + MO Center= 1.3D-01, -4.4D-01, 1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.628322 5 Li s 131 -10.513094 7 Li s - 53 4.555148 4 H s 33 -4.474399 2 H s - 69 -4.199114 5 Li s 127 4.170884 7 Li s - 15 -2.761349 1 Li px 17 2.768313 1 Li pz - 76 2.337925 5 Li pz 132 -2.299874 7 Li px + 73 12.155334 5 Li s 131 -11.989867 7 Li s + 69 -4.491121 5 Li s 33 -4.453607 2 H s + 53 4.425625 4 H s 127 4.377363 7 Li s + 17 3.210274 1 Li pz 15 -3.164494 1 Li px + 76 2.514928 5 Li pz 132 -2.472124 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.511732D-02 - MO Center= -6.9D-01, -1.4D+00, -6.8D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.425735D-02 + MO Center= -3.7D-01, -4.8D-01, -3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.384123 2 H s 53 7.371958 4 H s - 102 5.557378 6 Li s 10 -5.368179 1 Li s - 14 -5.381942 1 Li s 11 -2.585734 1 Li px - 13 -2.522654 1 Li pz 127 -2.179174 7 Li s - 69 -2.123153 5 Li s 94 -1.368611 6 Li s + 102 -13.259111 6 Li s 14 12.176108 1 Li s + 33 -5.810492 2 H s 53 -5.809178 4 H s + 10 4.662836 1 Li s 11 2.536578 1 Li px + 13 2.444410 1 Li pz 150 2.417245 8 H s + 43 -2.312366 3 H s 103 2.311870 6 Li px - Vector 58 Occ=0.000000D+00 E= 8.026662D-02 - MO Center= -8.4D-01, -1.2D+00, -8.3D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.552189D-02 + MO Center= 1.4D-01, 2.3D+00, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.980507 5 Li s 131 -6.859592 7 Li s - 69 -5.771404 5 Li s 127 5.755131 7 Li s - 13 -4.060597 1 Li pz 11 3.968802 1 Li px - 17 3.436769 1 Li pz 15 -3.367085 1 Li px - 130 -2.040197 7 Li pz 70 2.013677 5 Li px + 102 15.387862 6 Li s 14 -6.195696 1 Li s + 150 -4.828026 8 H s 43 4.737868 3 H s + 73 -4.708489 5 Li s 33 -4.481785 2 H s + 131 -4.503218 7 Li s 53 -4.456999 4 H s + 98 2.541979 6 Li s 42 -2.452598 3 H s - Vector 59 Occ=0.000000D+00 E= 8.334066D-02 - MO Center= 5.2D-01, 3.5D+00, 5.3D-01, r^2= 1.4D+01 + Vector 59 Occ=0.000000D+00 E= 7.850803D-02 + MO Center= -8.5D-01, -1.1D+00, -8.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.643013 6 Li s 14 -7.491374 1 Li s - 150 -5.166087 8 H s 43 5.010183 3 H s - 73 -4.511544 5 Li s 131 -4.400288 7 Li s - 149 2.755741 8 H s 42 -2.737717 3 H s - 103 -2.679428 6 Li px 105 -2.654667 6 Li pz + 73 6.282497 5 Li s 131 -6.218816 7 Li s + 69 -5.143213 5 Li s 127 5.133600 7 Li s + 13 -3.877547 1 Li pz 11 3.769829 1 Li px + 17 3.261014 1 Li pz 15 -3.234854 1 Li px + 130 -1.836081 7 Li pz 70 1.811694 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.388706D-02 - MO Center= 1.9D-01, -7.9D-01, 1.7D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.315015D-02 + MO Center= 2.4D-01, -7.6D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.532023 1 Li s 98 -6.591315 6 Li s - 10 4.866097 1 Li s 131 -4.403953 7 Li s - 73 -4.304085 5 Li s 53 2.824383 4 H s - 33 2.800116 2 H s 69 -2.601612 5 Li s - 127 -2.539741 7 Li s 99 2.080525 6 Li px + 14 12.775136 1 Li s 98 -7.270735 6 Li s + 10 5.799142 1 Li s 131 -5.344651 7 Li s + 73 -5.268940 5 Li s 69 -2.985826 5 Li s + 127 -2.920880 7 Li s 33 2.856475 2 H s + 53 2.870680 4 H s 99 2.231597 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.102926D-01 - MO Center= -6.2D-01, -6.8D-01, -6.0D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.151409D-01 + MO Center= -6.7D-01, -5.0D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.845778 7 Li s 73 1.801868 5 Li s - 33 1.229149 2 H s 53 -1.208615 4 H s - 52 1.043071 4 H s 32 -1.030945 2 H s - 13 -0.823794 1 Li pz 11 0.804617 1 Li px - 15 -0.698563 1 Li px 17 0.695666 1 Li pz + 131 -1.496170 7 Li s 73 1.457526 5 Li s + 52 0.885866 4 H s 32 -0.871329 2 H s + 33 0.739991 2 H s 53 -0.728774 4 H s + 13 -0.636287 1 Li pz 11 0.620723 1 Li px + 17 0.513514 1 Li pz 15 -0.506778 1 Li px - Vector 62 Occ=0.000000D+00 E= 1.191183D-01 - MO Center= -1.7D-01, -1.1D+00, -1.9D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.195877D-01 + MO Center= -2.3D-01, -9.1D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.150359 1 Li s 53 2.865429 4 H s - 102 -2.768516 6 Li s 33 2.603288 2 H s - 69 -1.143639 5 Li s 127 -1.135044 7 Li s - 94 -1.101769 6 Li s 15 0.836544 1 Li px - 17 0.790020 1 Li pz 68 -0.792585 5 Li pz + 14 4.948390 1 Li s 102 -3.221796 6 Li s + 53 2.031927 4 H s 33 1.924672 2 H s + 69 -1.297339 5 Li s 127 -1.291861 7 Li s + 94 -0.889602 6 Li s 15 0.852984 1 Li px + 17 0.823437 1 Li pz 12 0.697622 1 Li py - Vector 63 Occ=0.000000D+00 E= 1.257950D-01 - MO Center= -3.5D-02, -1.1D+00, -4.9D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.277731D-01 + MO Center= -8.6D-03, -9.6D-01, -2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.207121 2 H s 53 -5.030150 4 H s - 13 -1.486940 1 Li pz 11 1.431274 1 Li px - 95 0.670880 6 Li px 123 -0.667865 7 Li s - 124 -0.663770 7 Li px 97 -0.654979 6 Li pz - 65 0.648351 5 Li s 68 0.630891 5 Li pz + 33 4.752266 2 H s 53 -4.664515 4 H s + 13 -1.303645 1 Li pz 11 1.273092 1 Li px + 52 0.919063 4 H s 32 -0.912904 2 H s + 73 -0.738710 5 Li s 131 0.709305 7 Li s + 116 0.587397 6 Li dyz 113 -0.583722 6 Li dxy - Vector 64 Occ=0.000000D+00 E= 1.454185D-01 - MO Center= -5.6D-01, -9.5D-01, -5.6D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.438689D-01 + MO Center= -5.8D-01, -8.8D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.768627 1 Li s 53 1.603049 4 H s - 33 1.585865 2 H s 98 -1.527461 6 Li s - 69 -1.298199 5 Li s 127 -1.298158 7 Li s - 6 -0.793360 1 Li s 99 0.629271 6 Li px - 101 0.626367 6 Li pz 86 0.618291 5 Li dyy + 10 3.356840 1 Li s 98 -2.237732 6 Li s + 69 -1.686727 5 Li s 127 -1.676571 7 Li s + 53 1.651020 4 H s 33 1.623237 2 H s + 14 -1.468421 1 Li s 6 -0.952467 1 Li s + 99 0.818104 6 Li px 101 0.812376 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.535719D-01 - MO Center= -6.9D-01, -7.3D-01, -6.7D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.628847D-01 + MO Center= -6.8D-01, -5.1D-01, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.263418 5 Li s 131 -4.227816 7 Li s - 33 -3.308652 2 H s 53 3.309487 4 H s - 17 1.903593 1 Li pz 15 -1.871934 1 Li px - 69 -1.393937 5 Li s 127 1.376211 7 Li s - 85 -0.842901 5 Li dxz 143 0.832324 7 Li dxz + 73 3.265301 5 Li s 131 -3.227910 7 Li s + 33 -2.550220 2 H s 53 2.534823 4 H s + 17 1.481249 1 Li pz 15 -1.459112 1 Li px + 85 -0.873448 5 Li dxz 143 0.869846 7 Li dxz + 65 -0.699930 5 Li s 123 0.699166 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.680451D-01 - MO Center= -5.5D-01, -7.6D-01, -5.4D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.696398D-01 + MO Center= -4.6D-01, -6.7D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.651926 1 Li s 98 -3.749983 6 Li s - 33 2.828510 2 H s 53 2.785426 4 H s - 69 -1.804278 5 Li s 127 -1.807070 7 Li s - 102 1.164816 6 Li s 12 1.138067 1 Li py - 84 1.106383 5 Li dxy 145 1.103834 7 Li dyz + 10 5.645214 1 Li s 98 -3.863828 6 Li s + 33 2.518458 2 H s 53 2.470777 4 H s + 69 -2.047645 5 Li s 127 -2.054720 7 Li s + 14 1.715402 1 Li s 12 1.490471 1 Li py + 73 -1.398847 5 Li s 102 1.349916 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.749698D-01 - MO Center= 1.7D-01, -1.0D+00, 1.6D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.728079D-01 + MO Center= 1.1D-01, -8.4D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.937371 6 Li dyz 113 -0.920076 6 Li dxy - 142 -0.876961 7 Li dxy 87 0.869575 5 Li dyz - 131 0.783989 7 Li s 73 -0.767993 5 Li s - 33 -0.669243 2 H s 53 0.669863 4 H s - 84 0.627516 5 Li dxy 145 -0.612200 7 Li dyz + 131 -1.236560 7 Li s 73 1.197764 5 Li s + 116 -0.898016 6 Li dyz 113 0.879645 6 Li dxy + 142 0.801128 7 Li dxy 87 -0.789125 5 Li dyz + 145 0.698915 7 Li dyz 84 -0.690193 5 Li dxy + 17 0.649663 1 Li pz 15 -0.645660 1 Li px - Vector 68 Occ=0.000000D+00 E= 1.967184D-01 - MO Center= -1.3D-01, -8.2D-01, -1.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 2.021471D-01 + MO Center= 8.2D-02, -9.3D-01, 8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.025628 6 Li s 10 3.562656 1 Li s - 14 -3.193868 1 Li s 98 -2.639492 6 Li s - 33 1.611265 2 H s 53 1.599797 4 H s - 69 -1.035576 5 Li s 127 -1.028572 7 Li s - 11 0.893051 1 Li px 103 -0.888677 6 Li px + 102 4.115431 6 Li s 10 3.983529 1 Li s + 98 -3.130377 6 Li s 33 2.267048 2 H s + 53 2.246262 4 H s 73 -2.045919 5 Li s + 131 -2.016538 7 Li s 69 -1.554111 5 Li s + 127 -1.546806 7 Li s 11 0.957283 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.107659D-01 - MO Center= 5.5D-02, -1.3D+00, 5.2D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.106262D-01 + MO Center= -3.3D-02, -1.1D+00, -3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.565265 1 Li s 33 4.325184 2 H s - 53 4.303913 4 H s 69 -3.210825 5 Li s - 127 -3.206505 7 Li s 73 -2.527536 5 Li s - 131 -2.506026 7 Li s 10 2.351087 1 Li s - 98 -2.166241 6 Li s 114 1.530375 6 Li dxz + 14 6.788156 1 Li s 33 3.191469 2 H s + 53 3.166031 4 H s 102 -2.664926 6 Li s + 69 -2.570064 5 Li s 127 -2.575454 7 Li s + 73 -1.809260 5 Li s 131 -1.790030 7 Li s + 114 1.387602 6 Li dxz 10 1.232417 1 Li s - Vector 70 Occ=0.000000D+00 E= 2.209580D-01 - MO Center= 3.5D-01, -1.2D+00, 3.2D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.199520D-01 + MO Center= -4.8D-01, -1.1D+00, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.800734 6 Li s 14 5.401443 1 Li s - 131 -3.018240 7 Li s 73 -2.996242 5 Li s - 33 2.555581 2 H s 53 2.522511 4 H s - 99 1.499761 6 Li px 101 1.488921 6 Li pz - 69 1.435305 5 Li s 127 1.411625 7 Li s + 53 -2.234982 4 H s 33 2.103980 2 H s + 131 1.780051 7 Li s 73 -1.672756 5 Li s + 17 -1.320836 1 Li pz 15 1.266276 1 Li px + 69 -1.243366 5 Li s 127 1.134069 7 Li s + 145 1.015525 7 Li dyz 84 -1.002665 5 Li dxy - Vector 71 Occ=0.000000D+00 E= 2.248685D-01 - MO Center= -4.1D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.213980D-01 + MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.681694 5 Li s 131 -2.615748 7 Li s - 33 -2.429248 2 H s 53 2.363332 4 H s - 17 1.761892 1 Li pz 15 -1.743113 1 Li px - 127 -1.150953 7 Li s 69 1.137139 5 Li s - 145 -0.980176 7 Li dyz 84 0.974667 5 Li dxy + 98 5.170305 6 Li s 14 -3.904330 1 Li s + 73 2.141119 5 Li s 33 -2.109445 2 H s + 131 2.045770 7 Li s 10 1.966896 1 Li s + 53 -1.956926 4 H s 127 -1.799020 7 Li s + 69 -1.727363 5 Li s 99 -1.455233 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.446651D-01 - MO Center= -2.2D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.440060D-01 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.983673 2 H s 53 -3.645480 4 H s - 73 -2.537397 5 Li s 131 2.505092 7 Li s - 32 2.245891 2 H s 52 -2.193402 4 H s - 69 2.072370 5 Li s 127 -2.072741 7 Li s - 97 -1.216924 6 Li pz 95 1.166108 6 Li px + 33 2.777313 2 H s 53 -2.747914 4 H s + 73 -2.147742 5 Li s 131 2.142023 7 Li s + 32 2.026983 2 H s 52 -2.021966 4 H s + 69 1.837952 5 Li s 127 -1.839001 7 Li s + 9 -1.109181 1 Li pz 7 1.073715 1 Li px - Vector 73 Occ=0.000000D+00 E= 2.463058D-01 - MO Center= -2.7D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.486232D-01 + MO Center= -1.9D-01, -1.3D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.654481 6 Li s 53 5.458445 4 H s - 33 5.164359 2 H s 14 2.992032 1 Li s - 6 -1.992608 1 Li s 99 1.402691 6 Li px - 101 1.356455 6 Li pz 131 -1.167495 7 Li s - 7 -1.059077 1 Li px 114 1.024566 6 Li dxz + 98 4.570383 6 Li s 14 -4.150098 1 Li s + 33 -3.759536 2 H s 53 -3.749970 4 H s + 102 1.942925 6 Li s 6 1.868527 1 Li s + 99 -1.259288 6 Li px 101 -1.241964 6 Li pz + 7 1.097708 1 Li px 9 1.085888 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.611101D-01 - MO Center= -8.0D-01, -1.2D+00, -7.8D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.594007D-01 + MO Center= -6.9D-01, -1.0D+00, -6.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.446225 4 H s 32 -1.389913 2 H s - 29 1.278992 1 Li dzz 24 -1.272603 1 Li dxx - 127 -0.838698 7 Li s 69 0.808503 5 Li s - 128 -0.622328 7 Li px 72 0.614353 5 Li pz - 83 -0.605017 5 Li dxx 146 0.606421 7 Li dzz + 24 1.198736 1 Li dxx 29 -1.202838 1 Li dzz + 127 1.057071 7 Li s 69 -1.037193 5 Li s + 52 -0.979715 4 H s 32 0.953453 2 H s + 53 0.936845 4 H s 33 -0.899591 2 H s + 128 0.665192 7 Li px 72 -0.655302 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.724199D-01 - MO Center= -4.3D-01, -1.0D+00, -4.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.816802D-01 + MO Center= -5.4D-01, -6.4D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.001913 1 Li s 102 -4.932471 6 Li s - 131 -2.029505 7 Li s 73 -2.012476 5 Li s - 33 -1.881643 2 H s 10 1.839743 1 Li s - 53 -1.843346 4 H s 25 1.241987 1 Li dxy - 28 1.230032 1 Li dyz 113 1.080409 6 Li dxy + 14 10.716284 1 Li s 102 -4.710132 6 Li s + 131 -2.936377 7 Li s 73 -2.919411 5 Li s + 10 2.704053 1 Li s 33 -1.765352 2 H s + 53 -1.733081 4 H s 12 1.211879 1 Li py + 25 1.094105 1 Li dxy 28 1.090051 1 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.852436D-01 - MO Center= 2.9D-01, -9.4D-01, 2.8D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.871223D-01 + MO Center= 1.9D-01, -1.0D+00, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.211942 1 Li s 94 -4.848059 6 Li s - 33 4.823585 2 H s 53 4.791164 4 H s - 73 -4.434315 5 Li s 131 -4.351929 7 Li s - 32 4.239411 2 H s 52 4.146837 4 H s - 102 3.468830 6 Li s 95 3.205286 6 Li px + 14 6.541028 1 Li s 33 4.298882 2 H s + 53 4.278373 4 H s 73 -4.119581 5 Li s + 131 -4.101952 7 Li s 10 -4.031122 1 Li s + 32 3.892000 2 H s 52 3.838499 4 H s + 94 -3.712170 6 Li s 95 2.499109 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.098702D-01 - MO Center= -1.2D-02, -1.2D+00, -3.5D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.093978D-01 + MO Center= 1.4D-01, -1.1D+00, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.298607 1 Li s 102 -8.940065 6 Li s - 10 -6.713401 1 Li s 6 -3.836227 1 Li s - 94 3.543292 6 Li s 7 -3.309319 1 Li px - 98 3.284251 6 Li s 9 -3.209025 1 Li pz - 97 -2.916717 6 Li pz 73 -2.878787 5 Li s + 14 11.678743 1 Li s 102 -9.085720 6 Li s + 10 -6.452489 1 Li s 94 4.345968 6 Li s + 98 4.052909 6 Li s 6 -3.709159 1 Li s + 7 -3.394858 1 Li px 95 -3.359728 6 Li px + 9 -3.335904 1 Li pz 97 -3.317759 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.133548D-01 - MO Center= -1.6D-01, -1.2D+00, -1.6D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.169008D-01 + MO Center= -8.5D-02, -1.0D+00, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.801448 7 Li s 73 7.540442 5 Li s - 53 6.388412 4 H s 33 -6.182732 2 H s - 52 5.276793 4 H s 32 -5.180849 2 H s - 68 -3.243967 5 Li pz 95 -3.207628 6 Li px - 124 3.207587 7 Li px 123 3.162341 7 Li s + 73 7.054229 5 Li s 131 -7.029247 7 Li s + 32 -5.080211 2 H s 52 5.079679 4 H s + 33 -4.830399 2 H s 53 4.838908 4 H s + 65 -2.948045 5 Li s 123 2.929918 7 Li s + 97 2.851014 6 Li pz 95 -2.826528 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.427060D-01 - MO Center= 4.5D-02, -2.3D-01, 4.4D-02, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.418587D-01 + MO Center= -1.0D-02, -7.7D-01, -1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.478184 6 Li s 73 -2.940019 5 Li s - 131 -2.939887 7 Li s 26 2.866954 1 Li dxz - 65 2.844724 5 Li s 123 2.836844 7 Li s - 94 -2.531447 6 Li s 10 -2.472827 1 Li s - 95 1.957112 6 Li px 69 1.945823 5 Li s + 102 7.198629 6 Li s 26 3.100553 1 Li dxz + 73 -2.986019 5 Li s 131 -2.970002 7 Li s + 65 2.931613 5 Li s 123 2.929698 7 Li s + 10 -2.879068 1 Li s 127 2.428762 7 Li s + 69 2.411236 5 Li s 94 -2.393836 6 Li s - Vector 80 Occ=0.000000D+00 E= 3.547257D-01 - MO Center= -1.8D-02, 1.6D+00, -2.0D-02, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.502037D-01 + MO Center= 1.2D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.447795 1 Li s 73 -4.232923 5 Li s - 131 -4.121515 7 Li s 6 -2.710299 1 Li s - 10 -2.208426 1 Li s 69 2.006001 5 Li s - 127 2.000035 7 Li s 65 1.873389 5 Li s - 123 1.849816 7 Li s 33 -1.806540 2 H s + 14 10.788006 1 Li s 73 -3.764762 5 Li s + 102 -3.768190 6 Li s 131 -3.738555 7 Li s + 6 -2.441872 1 Li s 98 1.697289 6 Li s + 42 -1.640120 3 H s 149 -1.426777 8 H s + 33 -1.333490 2 H s 53 -1.305513 4 H s - Vector 81 Occ=0.000000D+00 E= 3.586009D-01 - MO Center= -7.6D-01, -9.2D-01, -7.6D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.579816D-01 + MO Center= -4.6D-01, -2.1D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.739471 5 Li s 131 -5.723481 7 Li s - 9 -2.182870 1 Li pz 17 2.169923 1 Li pz - 7 2.134747 1 Li px 15 -2.127357 1 Li px - 28 -1.891937 1 Li dyz 25 1.863029 1 Li dxy - 69 -1.795917 5 Li s 127 1.786074 7 Li s + 73 9.269475 5 Li s 131 -9.294649 7 Li s + 9 -3.341905 1 Li pz 7 3.269524 1 Li px + 17 2.706395 1 Li pz 15 -2.650797 1 Li px + 65 -2.642791 5 Li s 123 2.627289 7 Li s + 66 2.353815 5 Li px 126 -2.354236 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.675483D-01 - MO Center= -4.3D-01, -1.9D-01, -2.2D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.641731D-01 + MO Center= -4.4D-01, 2.1D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -2.834776 1 Li s 10 2.658997 1 Li s - 6 2.206199 1 Li s 98 -1.819514 6 Li s - 102 1.460106 6 Li s 33 1.442274 2 H s - 53 1.272417 4 H s 27 -1.253875 1 Li dyy - 123 1.231129 7 Li s 65 1.067529 5 Li s + 14 3.850369 1 Li s 10 -2.284616 1 Li s + 102 -2.235390 6 Li s 6 -2.144989 1 Li s + 123 -1.923522 7 Li s 65 -1.873733 5 Li s + 98 1.518314 6 Li s 27 1.172221 1 Li dyy + 144 1.056331 7 Li dyy 86 1.031360 5 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.696600D-01 - MO Center= -3.3D-01, -5.6D-01, -5.1D-01, r^2= 1.9D+01 + Vector 83 Occ=0.000000D+00 E= 3.700843D-01 + MO Center= -7.4D-01, -9.8D-01, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.771935 7 Li s 73 8.685893 5 Li s - 17 2.617733 1 Li pz 15 -2.541870 1 Li px - 53 -2.458887 4 H s 33 2.332444 2 H s - 65 -1.981759 5 Li s 123 1.931767 7 Li s - 9 -1.832900 1 Li pz 7 1.754355 1 Li px + 69 1.373034 5 Li s 127 -1.330542 7 Li s + 13 1.178881 1 Li pz 131 -1.183955 7 Li s + 11 -1.157561 1 Li px 73 1.097744 5 Li s + 25 -0.938287 1 Li dxy 28 0.942781 1 Li dyz + 70 -0.795781 5 Li px 130 0.790747 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.820799D-01 - MO Center= -2.2D-01, -8.8D-01, -2.6D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.818275D-01 + MO Center= -1.7D-01, -6.8D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.211941 1 Li s 102 -4.066068 6 Li s - 73 -3.950610 5 Li s 131 -3.950377 7 Li s - 52 1.651788 4 H s 32 1.632019 2 H s - 98 -1.307372 6 Li s 94 -1.268505 6 Li s - 16 1.224312 1 Li py 15 0.978757 1 Li px + 14 8.720062 1 Li s 102 -3.957424 6 Li s + 73 -2.244630 5 Li s 131 -2.205767 7 Li s + 52 1.790615 4 H s 32 1.763273 2 H s + 68 -1.134833 5 Li pz 124 -1.129783 7 Li px + 98 -1.115554 6 Li s 94 -0.927607 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.860923D-01 - MO Center= -3.7D-02, -9.0D-01, -1.9D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.826661D-01 + MO Center= 1.0D-01, -9.0D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.676044 5 Li s 131 -1.594571 7 Li s - 33 1.037099 2 H s 53 -0.999606 4 H s - 126 0.680674 7 Li pz 9 0.659701 1 Li pz - 66 -0.661852 5 Li px 7 -0.633521 1 Li px - 88 0.570178 5 Li dzz 141 -0.562704 7 Li dxx + 126 -0.664226 7 Li pz 33 -0.660552 2 H s + 53 0.653007 4 H s 66 0.621142 5 Li px + 32 0.605315 2 H s 9 -0.572688 1 Li pz + 28 -0.543386 1 Li dyz 7 0.534348 1 Li px + 25 0.535827 1 Li dxy 31 -0.528306 2 H s - Vector 86 Occ=0.000000D+00 E= 3.928638D-01 - MO Center= -1.7D-01, -3.8D-01, -1.5D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.924849D-01 + MO Center= -2.7D-01, -1.4D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.160769 7 Li s 73 -1.953095 5 Li s - 7 1.341221 1 Li px 9 -1.251620 1 Li pz - 65 1.186840 5 Li s 123 -1.157807 7 Li s - 83 -1.130987 5 Li dxx 126 -1.104323 7 Li pz - 146 1.108202 7 Li dzz 66 1.093784 5 Li px + 131 -2.454763 7 Li s 73 2.413179 5 Li s + 7 -1.547527 1 Li px 9 1.548210 1 Li pz + 65 -1.411716 5 Li s 123 1.398023 7 Li s + 83 1.337361 5 Li dxx 146 -1.339080 7 Li dzz + 66 -1.193957 5 Li px 126 1.185620 7 Li pz - Vector 87 Occ=0.000000D+00 E= 3.946997D-01 - MO Center= -3.0D-01, -1.3D+00, -3.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.941768D-01 + MO Center= -3.2D-01, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.658144 1 Li s 73 -2.917025 5 Li s - 53 -2.799123 4 H s 33 -2.756848 2 H s - 131 -2.770402 7 Li s 94 -2.377897 6 Li s - 112 2.111613 6 Li dxx 117 2.111172 6 Li dzz - 115 1.865529 6 Li dyy 9 -1.537145 1 Li pz + 14 6.447701 1 Li s 73 -3.431327 5 Li s + 131 -3.420991 7 Li s 94 -2.690700 6 Li s + 33 -2.100909 2 H s 53 -2.102152 4 H s + 112 2.063197 6 Li dxx 117 2.062687 6 Li dzz + 115 1.874883 6 Li dyy 7 -1.531297 1 Li px - Vector 88 Occ=0.000000D+00 E= 4.001374D-01 - MO Center= -9.9D-02, -3.1D-01, -9.8D-02, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.034263D-01 + MO Center= -5.6D-01, -6.0D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.885761 1 Li s 33 2.242833 2 H s - 53 2.218360 4 H s 98 -1.966188 6 Li s - 94 -1.486775 6 Li s 26 0.987978 1 Li dxz - 102 -0.901505 6 Li s 131 -0.891823 7 Li s - 73 -0.878277 5 Li s 125 0.817344 7 Li py + 14 3.068727 1 Li s 33 -2.312280 2 H s + 53 -2.302245 4 H s 98 2.282934 6 Li s + 102 -1.687176 6 Li s 6 -1.353620 1 Li s + 10 -1.211795 1 Li s 67 -1.157185 5 Li py + 125 -1.157167 7 Li py 95 -0.872415 6 Li px - Vector 89 Occ=0.000000D+00 E= 4.067183D-01 - MO Center= 1.0D-01, -1.1D+00, 6.9D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.115587D-01 + MO Center= 5.6D-01, -8.5D-01, 5.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.504147 1 Li s 102 -3.716722 6 Li s - 10 -1.207336 1 Li s 6 -1.176645 1 Li s - 96 1.178976 6 Li py 98 1.103966 6 Li s - 53 -0.936210 4 H s 33 -0.919542 2 H s - 65 -0.914684 5 Li s 123 -0.918760 7 Li s + 14 6.161650 1 Li s 102 -3.691855 6 Li s + 96 1.520909 6 Li py 131 -1.173594 7 Li s + 73 -1.142088 5 Li s 33 1.129646 2 H s + 10 -1.113094 1 Li s 53 1.084656 4 H s + 92 -1.069834 6 Li py 100 -0.949832 6 Li py - Vector 90 Occ=0.000000D+00 E= 4.203773D-01 - MO Center= -7.8D-01, -9.9D-01, -7.7D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.181573D-01 + MO Center= -8.4D-01, -8.6D-01, -8.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.597336 1 Li pz 7 2.517279 1 Li px - 33 -2.427650 2 H s 53 2.430364 4 H s - 146 1.848648 7 Li dzz 83 -1.831039 5 Li dxx - 126 -1.755711 7 Li pz 66 1.727946 5 Li px - 13 1.653082 1 Li pz 11 -1.622436 1 Li px + 9 -2.886052 1 Li pz 7 2.850675 1 Li px + 53 2.341692 4 H s 33 -2.326721 2 H s + 73 -2.108197 5 Li s 131 2.109868 7 Li s + 146 1.918907 7 Li dzz 83 -1.886967 5 Li dxx + 13 1.778286 1 Li pz 11 -1.762059 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.284977D-01 - MO Center= -3.3D-02, -1.4D+00, -3.1D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.262893D-01 + MO Center= -6.5D-02, -1.3D+00, -6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.912010 1 Li s 26 -4.370003 1 Li dxz - 7 -3.221134 1 Li px 95 -3.122651 6 Li px - 9 -3.103897 1 Li pz 97 -3.070672 6 Li pz - 114 2.754992 6 Li dxz 112 2.535432 6 Li dxx - 117 2.491554 6 Li dzz 131 -2.183338 7 Li s + 14 6.752295 1 Li s 26 -4.321763 1 Li dxz + 7 -3.229480 1 Li px 9 -3.159656 1 Li pz + 95 -3.031267 6 Li px 97 -2.950826 6 Li pz + 6 -2.856570 1 Li s 114 2.686170 6 Li dxz + 73 -2.553147 5 Li s 131 -2.542010 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.476422D-01 - MO Center= -8.2D-01, -1.7D+00, -8.2D-01, r^2= 6.9D+00 + Vector 92 Occ=0.000000D+00 E= 4.457899D-01 + MO Center= -6.4D-01, -1.6D+00, -6.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.365440 1 Li s 73 -2.714477 5 Li s - 131 -2.725718 7 Li s 32 -1.958395 2 H s - 8 -1.920346 1 Li py 52 -1.905601 4 H s - 102 -1.724764 6 Li s 26 1.221468 1 Li dxz - 4 1.135253 1 Li py 6 -1.138692 1 Li s + 14 10.493284 1 Li s 131 -3.478283 7 Li s + 73 -3.421506 5 Li s 102 -3.299589 6 Li s + 32 -3.064176 2 H s 52 -2.777747 4 H s + 6 -2.078274 1 Li s 8 -1.769032 1 Li py + 29 1.462154 1 Li dzz 9 1.438403 1 Li pz - Vector 93 Occ=0.000000D+00 E= 4.567571D-01 - MO Center= -5.5D-02, -1.0D+00, -7.2D-02, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.469492D-01 + MO Center= 2.2D-02, -8.4D-01, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.323990 2 H s 52 -4.248791 4 H s - 9 -4.087208 1 Li pz 7 3.987268 1 Li px - 97 -2.488195 6 Li pz 95 2.462908 6 Li px - 69 2.143029 5 Li s 127 -2.134502 7 Li s - 13 1.867564 1 Li pz 11 -1.830427 1 Li px + 52 -4.163567 4 H s 32 4.014743 2 H s + 7 3.212951 1 Li px 9 -3.211952 1 Li pz + 97 -2.292337 6 Li pz 95 2.260288 6 Li px + 69 1.564558 5 Li s 127 -1.570829 7 Li s + 11 -1.490090 1 Li px 28 -1.492484 1 Li dyz - Vector 94 Occ=0.000000D+00 E= 4.636442D-01 - MO Center= -4.0D-01, -1.2D+00, -4.0D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.601773D-01 + MO Center= -5.2D-01, -1.2D+00, -5.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.200530 4 H s 32 5.126961 2 H s - 53 3.066253 4 H s 33 3.003608 2 H s - 98 -2.654382 6 Li s 68 -2.426723 5 Li pz - 124 -2.425410 7 Li px 102 2.099267 6 Li s - 88 -2.023371 5 Li dzz 141 -2.033131 7 Li dxx + 52 4.343519 4 H s 32 4.242111 2 H s + 68 -1.616955 5 Li pz 124 -1.605188 7 Li px + 97 1.561247 6 Li pz 67 1.541363 5 Li py + 95 1.535210 6 Li px 125 1.519815 7 Li py + 117 -1.506338 6 Li dzz 6 1.492951 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.696748D-01 - MO Center= 4.3D-01, 3.2D+00, 4.5D-01, r^2= 5.8D+00 + Vector 95 Occ=0.000000D+00 E= 4.708130D-01 + MO Center= 3.3D-01, 2.7D+00, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.404257 1 Li pz 7 1.379014 1 Li px - 52 -1.245377 4 H s 131 -1.231198 7 Li s - 32 1.210846 2 H s 73 1.210142 5 Li s - 127 1.018399 7 Li s 69 -0.980985 5 Li s - 97 -0.705236 6 Li pz 95 0.677908 6 Li px + 73 2.834332 5 Li s 131 -2.792149 7 Li s + 32 2.137228 2 H s 52 -2.135839 4 H s + 127 1.769857 7 Li s 69 -1.696813 5 Li s + 7 1.387123 1 Li px 9 -1.284812 1 Li pz + 53 0.872651 4 H s 33 -0.864585 2 H s - Vector 96 Occ=0.000000D+00 E= 4.786377D-01 - MO Center= -4.2D-01, -1.9D-01, -4.1D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.718782D-01 + MO Center= -2.5D-01, 1.7D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.784448 1 Li dzz 24 3.759176 1 Li dxx - 6 -2.662075 1 Li s 27 2.133671 1 Li dyy - 10 -2.054658 1 Li s 7 1.832317 1 Li px - 9 1.840818 1 Li pz 95 1.646129 6 Li px - 97 1.632548 6 Li pz 98 1.582036 6 Li s + 29 3.484852 1 Li dzz 24 3.444142 1 Li dxx + 6 -2.358789 1 Li s 98 2.280654 6 Li s + 10 -2.142971 1 Li s 27 2.128570 1 Li dyy + 97 1.951787 6 Li pz 9 1.904573 1 Li pz + 95 1.913075 6 Li px 117 -1.833338 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.000295D-01 - MO Center= -1.6D-01, -1.3D+00, -1.7D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.920885D-01 + MO Center= 1.8D-02, -1.1D+00, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.816277 2 H s 52 -4.833393 4 H s - 68 2.159675 5 Li pz 124 -2.133403 7 Li px - 88 1.900873 5 Li dzz 141 -1.882284 7 Li dxx - 73 -1.867256 5 Li s 131 1.874861 7 Li s - 87 -1.269707 5 Li dyz 142 1.250647 7 Li dxy + 32 3.966911 2 H s 52 -3.903550 4 H s + 68 2.048279 5 Li pz 124 -2.055627 7 Li px + 53 1.842846 4 H s 33 -1.833598 2 H s + 141 -1.750066 7 Li dxx 88 1.740829 5 Li dzz + 87 -1.279356 5 Li dyz 142 1.276474 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.117910D-01 + MO Center= 4.7D-02, 1.4D+00, 6.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.782787 6 Li s 33 -2.960529 2 H s + 53 -2.955503 4 H s 29 -2.464488 1 Li dzz + 24 -2.443368 1 Li dxx 102 -2.167557 6 Li s + 8 -2.011203 1 Li py 27 -1.595813 1 Li dyy + 73 1.426445 5 Li s 131 1.383827 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.193378D-01 + MO Center= 3.9D-01, 2.4D+00, 4.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.711090 6 Li s 14 -5.430212 1 Li s + 42 -3.463861 3 H s 149 3.268994 8 H s + 43 3.145712 3 H s 150 -3.036559 8 H s + 10 1.796188 1 Li s 32 -1.505831 2 H s + 52 -1.510181 4 H s 103 -1.276015 6 Li px + + Vector 100 Occ=0.000000D+00 E= 5.575586D-01 + MO Center= -4.3D-02, -2.5D-01, -4.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.112636 6 Li s 14 3.855368 1 Li s + 98 -3.115611 6 Li s 33 2.995238 2 H s + 53 2.994291 4 H s 10 2.806459 1 Li s + 26 -2.485203 1 Li dxz 95 -2.254084 6 Li px + 97 -2.218165 6 Li pz 6 2.031151 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.885900D-01 + MO Center= 4.5D-02, -9.4D-01, 1.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.865736 6 Li s 102 3.129563 6 Li s + 14 2.999617 1 Li s 131 -3.007836 7 Li s + 73 -2.774075 5 Li s 53 2.297222 4 H s + 6 2.220544 1 Li s 98 -2.087949 6 Li s + 33 2.046357 2 H s 112 -2.025548 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.897026D-01 + MO Center= -5.7D-01, -1.3D+00, -5.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.034210 1 Li pz 7 2.933385 1 Li px + 33 2.250930 2 H s 73 -2.259168 5 Li s + 65 -2.119642 5 Li s 123 2.033335 7 Li s + 53 -2.006569 4 H s 131 1.928191 7 Li s + 28 -1.680316 1 Li dyz 32 -1.666911 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.244927D-01 + MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.147191 4 H s 32 3.099786 2 H s + 65 1.187513 5 Li s 123 -1.161223 7 Li s + 69 -1.153898 5 Li s 127 1.155940 7 Li s + 73 1.077870 5 Li s 131 -1.081741 7 Li s + 97 -0.977102 6 Li pz 95 0.923116 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.359229D-01 + MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.633374 6 Li s 32 -2.064121 2 H s + 52 -1.966078 4 H s 14 1.577288 1 Li s + 95 -1.230444 6 Li px 123 1.228802 7 Li s + 98 -1.209161 6 Li s 97 -1.188741 6 Li pz + 65 1.176160 5 Li s 10 0.930124 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.809811D-01 + MO Center= -1.0D-01, -1.4D+00, -1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.566556 2 H s 52 -2.526540 4 H s + 9 -2.311905 1 Li pz 7 2.282290 1 Li px + 24 1.287261 1 Li dxx 29 -1.276319 1 Li dzz + 25 0.991491 1 Li dxy 28 -0.993997 1 Li dyz + 95 0.818993 6 Li px 97 -0.815064 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.055362D-01 + MO Center= 4.3D-01, 2.6D+00, 4.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.484196 1 Li s 102 -1.237232 6 Li s + 6 -0.944728 1 Li s 94 0.940025 6 Li s + 7 -0.672666 1 Li px 9 -0.661573 1 Li pz + 41 0.657257 3 H s 148 0.657322 8 H s + 154 0.580214 8 H px 156 0.579597 8 H pz + + Vector 107 Occ=0.000000D+00 E= 8.115377D-01 + MO Center= 4.2D-02, -1.2D+00, 4.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.608676 2 H s 52 -1.600671 4 H s + 9 -0.977474 1 Li pz 65 0.964030 5 Li s + 123 -0.963581 7 Li s 7 0.953905 1 Li px + 69 0.914338 5 Li s 127 -0.917613 7 Li s + 29 -0.732504 1 Li dzz 24 0.727932 1 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.285794D-01 + MO Center= 1.5D-01, 6.7D-01, 1.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.722243 4 H s 32 1.696580 2 H s + 6 -1.338029 1 Li s 33 -1.096899 2 H s + 53 -1.093797 4 H s 65 -1.014462 5 Li s + 123 -0.997022 7 Li s 27 0.634092 1 Li dyy + 155 -0.598710 8 H py 48 0.543690 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.300516D-01 + MO Center= 5.3D-01, 3.4D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.842823 3 H px 49 -0.840212 3 H pz + 154 -0.832924 8 H px 156 0.829930 8 H pz + 131 -0.733390 7 Li s 73 0.724268 5 Li s + 9 -0.265554 1 Li pz 7 0.263227 1 Li px + 32 0.192634 2 H s 69 -0.173976 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.411361D-01 + MO Center= 3.6D-01, 2.2D+00, 3.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.199908 6 Li s 10 -1.324422 1 Li s + 102 -1.286109 6 Li s 52 1.255873 4 H s + 32 1.218661 2 H s 14 1.172075 1 Li s + 48 -1.016752 3 H py 155 0.999909 8 H py + 65 -0.795529 5 Li s 33 -0.777715 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.832419D-01 + MO Center= 4.3D-02, -9.9D-01, 4.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.771977 6 Li s 33 1.432143 2 H s + 53 1.419792 4 H s 32 -1.110061 2 H s + 52 -1.093066 4 H s 115 -0.988090 6 Li dyy + 65 -0.899894 5 Li s 123 -0.898875 7 Li s + 6 0.712531 1 Li s 59 -0.609116 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.121975D+00 + MO Center= -7.8D-01, -3.2D-01, -6.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.054256 7 Li dyz 78 1.014917 5 Li dxy + 79 0.764427 5 Li dxz 137 -0.752579 7 Li dxz + 145 0.510640 7 Li dyz 84 -0.488059 5 Li dxy + 85 -0.399577 5 Li dxz 143 0.394656 7 Li dxz + 33 0.331709 2 H s 65 0.326965 5 Li s + + Vector 113 Occ=0.000000D+00 E= 1.125914D+00 + MO Center= -6.7D-01, -3.7D-01, -7.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.335703 1 Li s 6 -3.031349 1 Li s + 78 -1.359272 5 Li dxy 73 -1.333282 5 Li s + 139 -1.333957 7 Li dyz 131 -1.324457 7 Li s + 27 0.928844 1 Li dyy 84 0.805221 5 Li dxy + 145 0.794509 7 Li dyz 98 -0.702853 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.132851D+00 + MO Center= -7.2D-01, -3.4D-01, -6.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.730917 7 Li dxz 79 0.691072 5 Li dxz + 77 0.673987 5 Li dxx 140 -0.667243 7 Li dzz + 138 0.393863 7 Li dyy 80 -0.387772 5 Li dyy + 33 0.372822 2 H s 53 -0.366272 4 H s + 143 0.339417 7 Li dxz 85 -0.316181 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.144491D+00 + MO Center= -4.2D-01, -5.1D-01, -4.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.811457 1 Li s 10 1.584773 1 Li s + 14 -1.170092 1 Li s 98 -1.072960 6 Li s + 137 -0.852386 7 Li dxz 79 -0.847712 5 Li dxz + 102 0.588855 6 Li s 27 -0.563525 1 Li dyy + 107 -0.524717 6 Li dxy 85 0.517344 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.151240D+00 + MO Center= 4.1D-01, -1.1D+00, 4.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.410283 1 Li s 10 2.329333 1 Li s + 98 -1.757051 6 Li s 123 -1.737675 7 Li s + 65 -1.635697 5 Li s 27 -1.442462 1 Li dyy + 94 -1.411211 6 Li s 102 1.254426 6 Li s + 127 -1.199240 7 Li s 69 -1.177247 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.157084D+00 + MO Center= 1.6D-02, -7.1D-01, -2.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.422481 5 Li s 6 -1.806941 1 Li s + 33 1.558188 2 H s 53 -1.517568 4 H s + 32 1.068218 2 H s 10 -1.043009 1 Li s + 73 -0.930656 5 Li s 81 0.878785 5 Li dyz + 83 -0.764069 5 Li dxx 86 -0.753246 5 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.157205D+00 + MO Center= 1.9D-02, -8.1D-01, 5.5D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.045598 1 Li s 123 -2.204405 7 Li s + 10 1.934872 1 Li s 53 -1.126197 4 H s + 52 -0.954665 4 H s 27 -0.895655 1 Li dyy + 98 -0.881651 6 Li s 144 0.873105 7 Li dyy + 107 -0.830240 6 Li dxy 29 -0.818699 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.158235D+00 + MO Center= 2.8D-01, -9.5D-01, 4.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.837476 6 Li s 33 -1.851348 2 H s + 98 1.680876 6 Li s 115 -1.645753 6 Li dyy + 53 -1.622365 4 H s 102 -1.191364 6 Li s + 123 1.109331 7 Li s 106 -1.046401 6 Li dxx + 111 -0.989797 6 Li dzz 65 0.939397 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174020D+00 + MO Center= -1.6D-01, -7.2D-01, -1.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.632857 7 Li s 65 1.597934 5 Li s + 53 1.287866 4 H s 33 -1.256060 2 H s + 32 -1.060321 2 H s 52 1.053437 4 H s + 144 0.923145 7 Li dyy 86 -0.908591 5 Li dyy + 107 -0.752220 6 Li dxy 110 0.744543 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.175413D+00 + MO Center= 2.0D-01, -9.5D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.635579 1 Li s 123 -1.536277 7 Li s + 65 -1.490001 5 Li s 108 -1.463166 6 Li dxz + 33 1.336425 2 H s 53 1.294783 4 H s + 114 1.244988 6 Li dxz 98 -1.061868 6 Li s + 102 -0.708919 6 Li s 127 -0.607070 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.176867D+00 + MO Center= 5.7D-01, -1.1D+00, 5.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.578784 7 Li s 73 1.559299 5 Li s + 110 1.175609 6 Li dyz 107 -1.159081 6 Li dxy + 69 -1.152611 5 Li s 127 1.151598 7 Li s + 65 -1.085756 5 Li s 123 1.051954 7 Li s + 52 0.800368 4 H s 32 -0.786003 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.184976D+00 + MO Center= -6.8D-01, -3.8D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.101211 5 Li s 123 -2.091550 7 Li s + 73 -1.384729 5 Li s 131 1.376486 7 Li s + 32 0.841548 2 H s 52 -0.834872 4 H s + 69 0.833762 5 Li s 127 -0.824775 7 Li s + 81 0.795509 5 Li dyz 136 -0.784570 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.201907D+00 + MO Center= -5.7D-01, -7.4D-01, -5.8D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.947600 1 Li s 94 -1.794715 6 Li s + 98 1.600011 6 Li s 33 -1.373552 2 H s + 53 -1.366641 4 H s 112 1.043502 6 Li dxx + 117 1.037649 6 Li dzz 6 0.948685 1 Li s + 14 -0.825651 1 Li s 95 -0.667329 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.216866D+00 + MO Center= -6.1D-01, -1.3D+00, -6.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.762769 6 Li s 65 -2.793535 5 Li s + 123 -2.768085 7 Li s 115 -1.750948 6 Li dyy + 6 -1.574207 1 Li s 26 -1.521066 1 Li dxz + 98 1.498783 6 Li s 117 -1.483524 6 Li dzz + 112 -1.472983 6 Li dxx 102 -1.293316 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.253730D+00 + MO Center= -8.5D-01, -1.5D+00, -8.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.978063 1 Li s 94 -1.802316 6 Li s + 19 -1.350378 1 Li dxy 22 -1.320971 1 Li dyz + 32 0.860631 2 H s 25 0.851772 1 Li dxy + 52 0.855056 4 H s 28 0.830573 1 Li dyz + 65 -0.812073 5 Li s 123 -0.787319 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.281434D+00 + MO Center= -8.6D-01, -1.5D+00, -8.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.774730 5 Li s 123 -1.772944 7 Li s + 52 1.379083 4 H s 32 -1.369708 2 H s + 9 1.241618 1 Li pz 7 -1.216450 1 Li px + 28 1.104567 1 Li dyz 25 -1.084892 1 Li dxy + 33 1.060373 2 H s 53 -1.062997 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.288721D+00 + MO Center= -7.5D-01, -1.3D+00, -7.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.864043 6 Li s 65 -2.388645 5 Li s + 123 -2.319520 7 Li s 14 -1.818583 1 Li s + 20 1.339041 1 Li dxz 26 -1.172669 1 Li dxz + 115 -1.159423 6 Li dyy 112 -1.097927 6 Li dxx + 117 -1.095442 6 Li dzz 6 -1.028811 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.320592D+00 + MO Center= -8.6D-01, -1.4D+00, -8.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.654466 5 Li s 123 -3.643447 7 Li s + 28 1.446273 1 Li dyz 25 -1.428283 1 Li dxy + 9 1.238862 1 Li pz 131 1.234375 7 Li s + 73 -1.224412 5 Li s 7 -1.215242 1 Li px + 22 -1.207812 1 Li dyz 19 1.193034 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.322544D+00 + MO Center= 4.7D-01, 3.2D+00, 4.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.987391 3 H s 148 -5.986428 8 H s + 47 2.702704 3 H px 49 2.699323 3 H pz + 154 2.701802 8 H px 156 2.698823 8 H pz + 102 -1.788143 6 Li s 14 1.390103 1 Li s + 149 -1.110528 8 H s 42 1.098976 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.372885D+00 + MO Center= -1.2D-01, -8.8D-01, -1.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.625794 5 Li s 123 1.587589 7 Li s + 26 -0.938478 1 Li dxz 41 0.937737 3 H s + 148 -0.927224 8 H s 81 0.813557 5 Li dyz + 136 0.796439 7 Li dxy 83 -0.776063 5 Li dxx + 98 -0.778652 6 Li s 146 -0.759164 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.425303D+00 + MO Center= 1.0D-01, -1.0D+00, 1.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.066946 7 Li s 65 5.024348 5 Li s + 146 1.979619 7 Li dzz 83 -1.960352 5 Li dxx + 144 1.843122 7 Li dyy 86 -1.829330 5 Li dyy + 141 1.717900 7 Li dxx 88 -1.708259 5 Li dzz + 135 1.247198 7 Li dxx 82 -1.234559 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482267D+00 + MO Center= -3.7D-01, -8.4D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.705407 5 Li s 123 11.732724 7 Li s + 94 10.447295 6 Li s 6 10.255179 1 Li s + 88 -4.103300 5 Li dzz 141 -4.107382 7 Li dxx + 83 -3.914507 5 Li dxx 146 -3.925257 7 Li dzz + 86 -3.905379 5 Li dyy 144 -3.912165 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.504260D+00 + MO Center= -6.9D-01, -3.6D-01, -6.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.600861 7 Li s 65 14.516389 5 Li s + 141 4.965979 7 Li dxx 88 -4.937957 5 Li dzz + 146 4.809595 7 Li dzz 83 -4.779087 5 Li dxx + 144 4.750263 7 Li dyy 86 -4.726412 5 Li dyy + 77 -2.539041 5 Li dxx 140 2.551670 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.535093D+00 + MO Center= 5.3D-01, -1.1D+00, 5.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.950708 6 Li s 65 -8.569230 5 Li s + 123 -8.438361 7 Li s 112 -6.770973 6 Li dxx + 117 -6.757078 6 Li dzz 115 -6.149471 6 Li dyy + 109 -3.511366 6 Li dyy 90 -3.339377 6 Li s + 88 3.042121 5 Li dzz 106 -3.038286 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.604147D+00 + MO Center= -8.0D-01, -1.4D+00, -8.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.875896 1 Li s 24 -7.490685 1 Li dxx + 29 -7.498391 1 Li dzz 27 -6.862400 1 Li dyy + 65 -6.119474 5 Li s 123 -6.091216 7 Li s + 94 -5.090822 6 Li s 21 -3.746575 1 Li dyy + 2 -3.665906 1 Li s 18 -3.412661 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250717D+00 + MO Center= 5.5D-01, 3.4D+00, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.887943 1 Li s 148 1.522922 8 H s + 102 -1.447779 6 Li s 41 1.371525 3 H s + 73 -1.324321 5 Li s 131 -1.329752 7 Li s + 147 -1.148267 8 H s 40 -1.097531 3 H s + 149 -1.087408 8 H s 42 -1.072427 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.358802D+00 + MO Center= 5.3D-01, 3.4D+00, 5.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.658243 3 H s 102 3.615180 6 Li s + 148 -3.620023 8 H s 14 -2.051734 1 Li s + 42 -2.052367 3 H s 149 2.019472 8 H s + 43 1.591615 3 H s 150 -1.597356 8 H s + 40 -1.115281 3 H s 147 1.085980 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.370955D+00 + MO Center= 1.5D-01, -1.2D+00, 1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.047797 4 H s 32 3.011398 2 H s + 51 -1.994795 4 H s 31 -1.969319 2 H s + 53 -1.738420 4 H s 33 -1.718001 2 H s + 98 1.334977 6 Li s 50 1.164235 4 H s + 30 1.149110 2 H s 69 0.720806 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395565D+00 + MO Center= 1.4D-01, -1.3D+00, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.264816 2 H s 52 -3.216260 4 H s + 31 -2.018101 2 H s 51 1.990356 4 H s + 33 -1.279109 2 H s 53 1.265346 4 H s + 30 1.174107 2 H s 50 -1.158348 4 H s + 95 0.692003 6 Li px 97 -0.690972 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.198750D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.548790 3 H s 148 0.550334 8 H s + 44 0.524433 3 H px 46 0.523759 3 H pz + 151 -0.523816 8 H px 153 -0.523251 8 H pz + 14 0.417739 1 Li s 47 -0.390078 3 H px + 49 -0.389610 3 H pz 154 0.388602 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.543712D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.599382 8 H px 153 -0.599830 8 H pz + 44 0.587621 3 H px 46 -0.588221 3 H pz + 127 -0.407805 7 Li s 69 0.400084 5 Li s + 154 -0.291875 8 H px 156 0.292037 8 H pz + 47 -0.287651 3 H px 49 0.287992 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.567911D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962976 6 Li s 45 -0.846619 3 H py + 152 -0.838707 8 H py 33 -0.523059 2 H s + 53 -0.524405 4 H s 48 0.425369 3 H py + 155 0.421590 8 H py 94 0.400844 6 Li s + 14 -0.390194 1 Li s 102 -0.353995 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.725641D+00 + MO Center= 1.4D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.907917 2 H s 52 -0.909046 4 H s + 35 -0.838814 2 H py 55 0.840320 4 H py + 38 0.552391 2 H py 58 -0.553170 4 H py + 97 -0.317623 6 Li pz 95 0.310723 6 Li px + 68 0.290605 5 Li pz 124 -0.288708 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.747069D+00 + MO Center= 1.4D-01, -1.3D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.857335 2 H py 55 0.852811 4 H py + 32 -0.772786 2 H s 52 -0.762118 4 H s + 38 -0.577106 2 H py 58 -0.573826 4 H py + 94 0.463098 6 Li s 95 -0.437836 6 Li px + 97 -0.428456 6 Li pz 68 0.367791 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.815274D+00 + MO Center= 5.3D-01, 3.5D+00, 5.5D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645856 3 H px 46 -0.646055 3 H pz + 151 -0.633689 8 H px 153 0.633947 8 H pz + 47 -0.467671 3 H px 49 0.467823 3 H pz + 154 0.460121 8 H px 156 -0.460297 8 H pz + 131 0.247516 7 Li s 73 -0.243616 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.819435D+00 + MO Center= 4.7D-01, 2.6D+00, 4.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.829841 8 H py 45 0.810375 3 H py + 10 -0.634922 1 Li s 155 0.604425 8 H py + 48 -0.592300 3 H py 98 0.581575 6 Li s + 6 0.479495 1 Li s 54 -0.367208 4 H px + 36 -0.362401 2 H pz 57 0.273595 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.828713D+00 + MO Center= 1.7D-01, -4.7D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.464967 1 Li s 14 -1.048922 1 Li s + 54 -0.786977 4 H px 36 -0.778584 2 H pz + 52 -0.688986 4 H s 32 -0.677080 2 H s + 57 0.599658 4 H px 39 0.593314 2 H pz + 7 0.551957 1 Li px 102 0.546686 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843635D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.087249 2 H s 52 -1.085396 4 H s + 9 -0.896402 1 Li pz 36 0.900415 2 H pz + 54 -0.894239 4 H px 7 0.878102 1 Li px + 39 -0.700413 2 H pz 57 0.695567 4 H px + 13 0.433477 1 Li pz 11 -0.424253 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.958493D+00 + MO Center= 2.8D-01, -1.3D+00, 7.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.130392 6 Li s 56 0.866623 4 H pz + 65 -0.864457 5 Li s 34 0.786010 2 H px + 123 -0.768754 7 Li s 59 -0.757056 4 H pz + 37 -0.686624 2 H px 115 -0.589484 6 Li dyy + 14 0.579371 1 Li s 6 0.465526 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.965761D+00 + MO Center= 1.8D-02, -1.3D+00, 2.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.159276 7 Li s 65 1.082827 5 Li s + 34 0.921087 2 H px 56 -0.845096 4 H pz + 37 -0.811620 2 H px 59 0.744041 4 H pz + 73 -0.334896 5 Li s 131 0.327267 7 Li s + 146 0.278630 7 Li dzz 144 0.275573 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.302953D+00 + MO Center= -2.4D-01, -8.0D-01, -2.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.752494 5 Li s 94 2.750560 6 Li s + 123 2.754889 7 Li s 6 -1.748571 1 Li s + 60 -0.869485 5 Li s 118 -0.870257 7 Li s + 89 -0.864226 6 Li s 115 -0.710819 6 Li dyy + 83 -0.704560 5 Li dxx 146 -0.704501 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.337386D+00 + MO Center= -7.2D-01, -3.3D-01, -7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.402065 5 Li s 123 -3.401868 7 Li s + 60 -1.134458 5 Li s 118 1.134208 7 Li s + 73 1.093043 5 Li s 131 -1.090560 7 Li s + 86 -0.893349 5 Li dyy 88 -0.895228 5 Li dzz + 141 0.895717 7 Li dxx 144 0.893566 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.382760D+00 + MO Center= -3.1D-02, -1.0D+00, -3.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.254387 6 Li s 65 -1.855955 5 Li s + 123 -1.851263 7 Li s 6 -1.839831 1 Li s + 14 -1.082641 1 Li s 102 1.082643 6 Li s + 89 -1.009816 6 Li s 90 0.889293 6 Li s + 60 0.735703 5 Li s 118 0.734487 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.414267D+00 + MO Center= -3.2D-01, -1.5D+00, -3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.935388 1 Li s 94 2.433457 6 Li s + 1 -1.326705 1 Li s 14 1.326113 1 Li s + 2 1.035029 1 Li s 24 -1.027959 1 Li dxx + 27 -1.024196 1 Li dyy 29 -1.027446 1 Li dzz + 18 -0.902497 1 Li dxx 23 -0.902454 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.985346D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.543056 3 H s 148 -1.543508 8 H s + 102 -1.191587 6 Li s 47 0.922750 3 H px + 49 0.921666 3 H pz 154 0.922903 8 H px + 156 0.921802 8 H pz 44 -0.813588 3 H px + 46 -0.812627 3 H pz 151 -0.813884 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782399D+00 - MO Center= -2.8D+00, -5.0D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782839D+00 + MO Center= -2.8D+00, -3.1D-01, 1.3D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586872 7 Li s 119 0.437418 7 Li s + 118 0.586862 7 Li s 119 0.437417 7 Li s + 123 0.076974 7 Li s 73 0.039318 5 Li s + 131 -0.036210 7 Li s 141 -0.033938 7 Li dxx + 146 -0.033551 7 Li dzz 144 -0.032457 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782273D+00 - MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782659D+00 + MO Center= 1.3D+00, -2.9D-01, -2.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586872 5 Li s 61 0.437413 5 Li s + 60 0.586860 5 Li s 61 0.437423 5 Li s + 65 0.076876 5 Li s 131 0.039865 7 Li s + 73 -0.036760 5 Li s 88 -0.033962 5 Li dzz + 83 -0.033473 5 Li dxx 86 -0.032466 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770965D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771682D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587251 6 Li s 90 0.435362 6 Li s + 89 0.587235 6 Li s 90 0.435521 6 Li s + 94 0.084594 6 Li s 112 -0.040017 6 Li dxx + 117 -0.039944 6 Li dzz 115 -0.035548 6 Li dyy + 102 -0.028255 6 Li s 73 0.025649 5 Li s + 131 0.025674 7 Li s 14 -0.025513 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.749776D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.749783D+00 + MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587223 1 Li s 2 0.433626 1 Li s + 1 0.587226 1 Li s 2 0.433670 1 Li s + 6 0.096350 1 Li s 14 -0.060812 1 Li s + 24 -0.045671 1 Li dxx 29 -0.045747 1 Li dzz + 10 0.045078 1 Li s 27 -0.041491 1 Li dyy - Vector 5 Occ=1.000000D+00 E=-3.518868D-01 - MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.556064D-01 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246454 3 H s 148 0.246024 8 H s - 42 0.189577 3 H s 149 0.186656 8 H s - 40 0.183092 3 H s 147 0.182957 8 H s + 41 0.246745 3 H s 148 0.245953 8 H s + 42 0.194753 3 H s 149 0.190347 8 H s + 40 0.181119 3 H s 147 0.180896 8 H s + 14 -0.133786 1 Li s 73 0.051459 5 Li s + 131 0.051696 7 Li s 10 -0.049464 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.875459D-01 - MO Center= 6.9D-02, -1.3D+00, 8.2D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.862089D-01 + MO Center= 8.9D-02, -1.3D+00, 9.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.298619 2 H s 52 0.295064 4 H s - 94 0.183651 6 Li s 6 0.180784 1 Li s - 31 0.169231 2 H s 51 0.167212 4 H s + 32 0.289727 2 H s 52 0.286763 4 H s + 94 0.198001 6 Li s 6 0.184359 1 Li s + 31 0.168628 2 H s 51 0.167105 4 H s + 98 0.121241 6 Li s 123 0.121413 7 Li s + 65 0.120457 5 Li s 14 -0.114937 1 Li s - Vector 7 Occ=1.000000D+00 E=-2.589828D-01 - MO Center= 9.1D-02, -1.3D+00, 5.9D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.580876D-01 + MO Center= 1.0D-01, -1.3D+00, 7.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.331978 4 H s 32 0.328908 2 H s - 51 -0.189242 4 H s 31 0.187597 2 H s - 65 -0.157053 5 Li s 123 0.155834 7 Li s + 52 -0.319119 4 H s 32 0.317256 2 H s + 51 -0.189403 4 H s 31 0.188113 2 H s + 65 -0.163209 5 Li s 123 0.161941 7 Li s + 50 -0.125115 4 H s 30 0.124228 2 H s + 61 0.059245 5 Li s 119 -0.058763 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.596108D-01 - MO Center= -1.2D+00, -1.5D-01, -9.7D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.599200D-01 + MO Center= -1.2D+00, 9.2D-02, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.431614 7 Li s 127 0.419581 7 Li s - 65 0.415534 5 Li s 69 0.404405 5 Li s - 102 -0.283609 6 Li s 14 0.260732 1 Li s - 98 -0.190598 6 Li s 124 -0.180932 7 Li px - 68 -0.174072 5 Li pz 33 -0.153693 2 H s + 123 0.438173 7 Li s 65 0.426824 5 Li s + 127 0.395817 7 Li s 69 0.385852 5 Li s + 14 0.302355 1 Li s 102 -0.277214 6 Li s + 98 -0.205405 6 Li s 124 -0.180948 7 Li px + 68 -0.176058 5 Li pz 33 -0.127342 2 H s - Vector 9 Occ=0.000000D+00 E=-1.557893D-01 - MO Center= -8.8D-01, -6.5D-02, -1.1D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.558328D-01 + MO Center= -9.4D-01, 2.0D-01, -1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.516571 5 Li s 131 -0.516742 7 Li s - 65 0.432150 5 Li s 123 -0.417393 7 Li s - 69 0.402034 5 Li s 127 -0.388594 7 Li s - 53 -0.210707 4 H s 33 0.205492 2 H s - 68 -0.204188 5 Li pz 124 0.197146 7 Li px + 73 0.454043 5 Li s 131 -0.454049 7 Li s + 65 0.439757 5 Li s 123 -0.429783 7 Li s + 69 0.390740 5 Li s 127 -0.381817 7 Li s + 68 -0.200900 5 Li pz 124 0.196408 7 Li px + 53 -0.193859 4 H s 33 0.190945 2 H s - Vector 10 Occ=0.000000D+00 E=-1.448014D-01 - MO Center= 1.9D+00, -1.4D+00, 1.8D+00, r^2= 8.3D+00 + Vector 10 Occ=0.000000D+00 E=-1.443784D-01 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.717640 6 Li s 102 0.378185 6 Li s - 94 0.297611 6 Li s 6 -0.168425 1 Li s - 33 -0.167623 2 H s 53 -0.165943 4 H s - 10 -0.155081 1 Li s 95 0.153468 6 Li px - 97 0.152162 6 Li pz + 98 0.671409 6 Li s 102 0.364178 6 Li s + 94 0.317439 6 Li s 6 -0.177804 1 Li s + 33 -0.171482 2 H s 53 -0.170904 4 H s + 95 0.149538 6 Li px 97 0.147536 6 Li pz + 99 0.144673 6 Li px 101 0.143914 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.287892D-01 - MO Center= -7.5D-01, -2.3D+00, -7.5D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.287029D-01 + MO Center= -8.1D-01, -2.3D+00, -8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.222293 1 Li s 10 0.684464 1 Li s - 102 -0.413228 6 Li s 73 -0.362312 5 Li s - 131 -0.360989 7 Li s 33 -0.296397 2 H s - 53 -0.296829 4 H s 98 0.208457 6 Li s - 6 0.205585 1 Li s + 14 1.204802 1 Li s 10 0.629480 1 Li s + 102 -0.416618 6 Li s 73 -0.353519 5 Li s + 131 -0.351005 7 Li s 33 -0.332837 2 H s + 53 -0.333931 4 H s 98 0.265677 6 Li s + 6 0.219510 1 Li s 12 -0.155241 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.160831D-01 - MO Center= -5.5D-01, -7.0D-01, -5.3D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.144498D-01 + MO Center= -5.1D-01, -6.8D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.246307 7 Li pz 70 0.244371 5 Li px - 14 0.230214 1 Li s 100 -0.201896 6 Li py - 129 -0.169443 7 Li py 71 -0.166519 5 Li py - 99 -0.162866 6 Li px 6 -0.160221 1 Li s - 101 -0.160655 6 Li pz + 14 0.802810 1 Li s 70 0.269437 5 Li px + 130 0.270569 7 Li pz 73 -0.251359 5 Li s + 131 -0.248007 7 Li s 102 -0.227591 6 Li s + 100 -0.200786 6 Li py 129 -0.177033 7 Li py + 71 -0.174824 5 Li py 99 -0.169581 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.071210D-01 - MO Center= -1.4D-01, -5.3D-01, -1.4D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.068527D-01 + MO Center= -1.7D-01, -3.7D-01, -1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.627429 5 Li s 131 -1.629308 7 Li s - 17 0.605392 1 Li pz 33 0.602914 2 H s - 53 -0.600595 4 H s 15 -0.596119 1 Li px - 101 -0.329454 6 Li pz 99 0.323313 6 Li px - 128 -0.281395 7 Li px 72 0.275541 5 Li pz + 73 1.704198 5 Li s 131 -1.701613 7 Li s + 17 0.591448 1 Li pz 15 -0.581696 1 Li px + 33 0.557497 2 H s 53 -0.556319 4 H s + 101 -0.313598 6 Li pz 99 0.307640 6 Li px + 128 -0.301643 7 Li px 72 0.297844 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.004811D-01 - MO Center= -2.5D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.904782D-02 + MO Center= -1.9D-01, -1.2D+00, -1.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.439054 7 Li py 71 0.435418 5 Li py - 53 0.344034 4 H s 33 -0.340705 2 H s - 101 0.309078 6 Li pz 99 -0.304649 6 Li px - 70 -0.222509 5 Li px 130 0.221486 7 Li pz + 129 0.437082 7 Li py 71 -0.433232 5 Li py + 33 0.426658 2 H s 53 -0.428272 4 H s + 101 -0.335634 6 Li pz 99 0.331860 6 Li px + 131 -0.266000 7 Li s 73 0.264350 5 Li s + 70 0.254166 5 Li px 130 -0.253316 7 Li pz - Vector 15 Occ=0.000000D+00 E=-9.585839D-02 - MO Center= 6.3D-01, -5.5D-01, 6.1D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.747119D-02 + MO Center= 6.9D-01, -3.9D-01, 6.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.201604 6 Li s 14 -1.647583 1 Li s - 43 -0.811041 3 H s 100 0.762676 6 Li py - 150 0.714435 8 H s 103 -0.354474 6 Li px - 105 -0.347868 6 Li pz 104 0.322122 6 Li py - 15 -0.294497 1 Li px 17 -0.281817 1 Li pz + 102 2.145082 6 Li s 14 -1.483888 1 Li s + 43 -0.891498 3 H s 150 0.789675 8 H s + 100 0.748737 6 Li py 103 -0.344337 6 Li px + 105 -0.337671 6 Li pz 104 0.301430 6 Li py + 15 -0.277647 1 Li px 131 -0.272927 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.794627D-02 - MO Center= -1.3D-01, -4.7D-01, -1.4D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.798214D-02 + MO Center= -2.1D-01, -1.7D-01, -2.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.615831 6 Li s 14 -1.383171 1 Li s - 53 -0.751089 4 H s 33 -0.744476 2 H s - 12 -0.532474 1 Li py 72 0.484957 5 Li pz - 128 0.483271 7 Li px 69 0.458685 5 Li s - 127 0.450224 7 Li s 103 -0.392950 6 Li px + 102 1.826421 6 Li s 14 -1.647809 1 Li s + 12 -0.601747 1 Li py 33 -0.502767 2 H s + 53 -0.504145 4 H s 72 0.445890 5 Li pz + 128 0.444677 7 Li px 103 -0.428713 6 Li px + 105 -0.420905 6 Li pz 69 0.354207 5 Li s - Vector 17 Occ=0.000000D+00 E=-7.483680D-02 - MO Center= 4.9D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.436134D-02 + MO Center= 5.0D-01, -1.0D+00, 5.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.162108 2 H s 53 -1.164625 4 H s - 131 -1.090750 7 Li s 73 1.070397 5 Li s - 101 -0.856580 6 Li pz 99 0.843733 6 Li px - 130 0.480935 7 Li pz 70 -0.475593 5 Li px - 134 0.370739 7 Li pz 74 -0.363420 5 Li px + 33 1.088595 2 H s 53 -1.088786 4 H s + 131 -1.017269 7 Li s 73 0.998170 5 Li s + 101 -0.875715 6 Li pz 99 0.861869 6 Li px + 130 0.485773 7 Li pz 70 -0.482134 5 Li px + 134 0.377652 7 Li pz 74 -0.371588 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.357081D-02 - MO Center= 3.3D-01, -8.2D-01, 3.0D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.365197D-02 + MO Center= 4.1D-01, -4.4D-01, 3.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.263434 6 Li s 131 -2.089634 7 Li s - 73 -2.073239 5 Li s 150 1.128338 8 H s - 43 -0.989751 3 H s 10 0.867599 1 Li s - 127 -0.842424 7 Li s 69 -0.832694 5 Li s - 104 0.699759 6 Li py 14 0.621785 1 Li s + 102 3.403231 6 Li s 73 -1.885976 5 Li s + 131 -1.868079 7 Li s 150 1.328455 8 H s + 10 1.196420 1 Li s 43 -1.109000 3 H s + 127 -0.976511 7 Li s 69 -0.969593 5 Li s + 104 0.691026 6 Li py 72 -0.662357 5 Li pz - Vector 19 Occ=0.000000D+00 E=-6.815036D-02 - MO Center= 1.1D+00, 1.2D+00, 1.2D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.944046D-02 + MO Center= 7.9D-01, 1.5D+00, 7.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.771501 1 Li s 102 -5.753188 6 Li s - 131 -2.588440 7 Li s 73 -2.535654 5 Li s - 10 0.919803 1 Li s 150 -0.855443 8 H s - 103 0.840984 6 Li px 105 0.837051 6 Li pz - 15 0.680132 1 Li px 16 0.677652 1 Li py + 14 10.578627 1 Li s 102 -4.961082 6 Li s + 73 -3.340627 5 Li s 131 -3.350831 7 Li s + 10 0.899638 1 Li s 16 0.888244 1 Li py + 98 0.843220 6 Li s 103 0.771996 6 Li px + 105 0.765354 6 Li pz 134 0.714886 7 Li pz - Vector 20 Occ=0.000000D+00 E=-6.525925D-02 - MO Center= -3.0D-01, 1.1D+00, -3.0D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.574876D-02 + MO Center= 4.3D-02, 4.6D-01, 2.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.412903 6 Li s 73 -5.229998 5 Li s - 131 -5.245455 7 Li s 14 1.858604 1 Li s - 43 -1.691310 3 H s 98 1.532202 6 Li s - 150 1.301993 8 H s 103 -1.152451 6 Li px - 105 -1.145555 6 Li pz 76 -1.086646 5 Li pz + 102 8.517594 6 Li s 73 -5.126146 5 Li s + 131 -5.097351 7 Li s 14 1.764783 1 Li s + 43 -1.768747 3 H s 150 1.364269 8 H s + 98 1.249308 6 Li s 103 -1.210010 6 Li px + 105 -1.208679 6 Li pz 76 -1.063484 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.331301D-02 - MO Center= -6.2D-01, -3.1D+00, -6.2D-01, r^2= 3.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.209999D-02 + MO Center= -8.0D-01, -3.2D+00, -8.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.476527 1 Li s 102 -2.326033 6 Li s - 33 -1.280196 2 H s 53 -1.282510 4 H s - 15 1.191092 1 Li px 17 1.171182 1 Li pz - 10 -1.164085 1 Li s 98 0.843274 6 Li s - 131 -0.615099 7 Li s 73 -0.593118 5 Li s + 14 3.393531 1 Li s 102 -2.757740 6 Li s + 10 -1.439343 1 Li s 15 1.187161 1 Li px + 17 1.158251 1 Li pz 33 -1.059729 2 H s + 53 -1.059507 4 H s 98 0.646967 6 Li s + 11 0.531376 1 Li px 130 -0.528803 7 Li pz - Vector 22 Occ=0.000000D+00 E=-6.037506D-02 - MO Center= 3.8D-01, 1.1D-01, 4.2D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.096834D-02 + MO Center= 2.8D-01, 2.1D-01, 3.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.955180 7 Li s 73 2.850182 5 Li s - 103 -1.364768 6 Li px 105 1.346442 6 Li pz - 132 -1.253091 7 Li px 76 1.226833 5 Li pz - 99 -0.995901 6 Li px 101 0.998277 6 Li pz - 17 -0.904300 1 Li pz 15 0.874731 1 Li px + 131 -3.214242 7 Li s 73 3.078824 5 Li s + 132 -1.274251 7 Li px 103 -1.264395 6 Li px + 76 1.244574 5 Li pz 105 1.241008 6 Li pz + 99 -0.932082 6 Li px 101 0.934496 6 Li pz + 17 -0.783636 1 Li pz 128 -0.768517 7 Li px - Vector 23 Occ=0.000000D+00 E=-5.340314D-02 - MO Center= -1.1D+00, -3.6D-01, -1.1D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.302706D-02 + MO Center= -1.4D+00, 6.5D-03, -1.4D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.227431 1 Li s 131 -2.722142 7 Li s - 73 -2.696038 5 Li s 10 1.222638 1 Li s - 134 1.086704 7 Li pz 74 1.076443 5 Li px - 98 0.932575 6 Li s 102 0.934716 6 Li s - 16 0.796416 1 Li py 76 -0.758229 5 Li pz + 102 4.047634 6 Li s 73 -3.297588 5 Li s + 131 -3.302673 7 Li s 14 3.229604 1 Li s + 98 1.756092 6 Li s 16 1.121517 1 Li py + 134 1.112667 7 Li pz 74 1.103677 5 Li px + 15 -0.987303 1 Li px 17 -0.989572 1 Li pz - Vector 24 Occ=0.000000D+00 E=-5.192783D-02 - MO Center= 2.6D+00, -1.1D+00, 2.5D+00, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.158496D-02 + MO Center= 2.8D+00, -8.9D-01, 2.8D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.355865 1 Li s 102 -14.226698 6 Li s - 10 3.124994 1 Li s 103 3.103311 6 Li px - 105 3.066657 6 Li pz 98 -3.000606 6 Li s - 15 2.154529 1 Li px 17 2.104936 1 Li pz - 150 -1.509052 8 H s 43 1.487726 3 H s + 14 15.950061 1 Li s 102 -12.102815 6 Li s + 10 3.642079 1 Li s 103 2.773875 6 Li px + 98 -2.744504 6 Li s 105 2.745302 6 Li pz + 15 1.893843 1 Li px 17 1.831489 1 Li pz + 73 -1.777911 5 Li s 131 -1.712745 7 Li s - Vector 25 Occ=0.000000D+00 E=-5.076626D-02 - MO Center= -1.8D+00, 5.6D-01, -1.7D+00, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.080567D-02 + MO Center= -1.7D+00, 8.3D-01, -1.7D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.198252 7 Li s 73 1.093995 5 Li s - 132 -1.081802 7 Li px 76 1.062152 5 Li pz - 128 -0.758860 7 Li px 72 0.754037 5 Li pz - 127 -0.708401 7 Li s 69 0.701292 5 Li s - 53 -0.586768 4 H s 33 0.563050 2 H s + 76 0.815398 5 Li pz 132 -0.813604 7 Li px + 72 0.743765 5 Li pz 128 -0.738761 7 Li px + 17 -0.670009 1 Li pz 69 0.664824 5 Li s + 127 -0.653306 7 Li s 53 -0.615819 4 H s + 15 0.612024 1 Li px 33 0.594073 2 H s - Vector 26 Occ=0.000000D+00 E=-4.715892D-02 - MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.667770D-02 + MO Center= -2.0D+00, -1.7D+00, -1.9D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.809017 1 Li s 102 -8.362447 6 Li s - 10 2.984935 1 Li s 73 -2.777879 5 Li s - 131 -2.666907 7 Li s 15 2.081038 1 Li px - 17 1.982701 1 Li pz 16 1.579939 1 Li py - 74 1.040402 5 Li px 134 1.042213 7 Li pz + 14 10.547322 1 Li s 102 -8.387362 6 Li s + 10 3.016416 1 Li s 15 1.965419 1 Li px + 17 1.841919 1 Li pz 73 -1.149097 5 Li s + 16 1.115885 1 Li py 11 1.034532 1 Li px + 13 1.010046 1 Li pz 131 -0.968866 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.569690D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.593435D-02 + MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.749616 5 Li s 131 -3.749611 7 Li s - 17 2.777387 1 Li pz 15 -2.713433 1 Li px - 105 -0.836229 6 Li pz 103 0.830883 6 Li px - 134 0.470887 7 Li pz 74 -0.456908 5 Li px - 76 0.377021 5 Li pz 132 -0.369707 7 Li px + 73 6.512264 5 Li s 131 -6.495070 7 Li s + 17 3.747111 1 Li pz 15 -3.643605 1 Li px + 76 0.750768 5 Li pz 132 -0.742806 7 Li px + 134 0.726343 7 Li pz 74 -0.701643 5 Li px + 103 0.666920 6 Li px 105 -0.661063 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.272213D-02 - MO Center= 7.0D-01, -1.6D+00, 6.2D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.125472D-02 + MO Center= 5.6D-01, -1.5D+00, 5.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.432347 1 Li pz 15 2.317941 1 Li px - 103 -1.541279 6 Li px 105 1.487374 6 Li pz - 133 -1.076602 7 Li py 75 1.059315 5 Li py - 76 1.015085 5 Li pz 132 -1.015997 7 Li px - 127 0.452029 7 Li s 69 -0.440323 5 Li s + 17 -2.272391 1 Li pz 15 2.182523 1 Li px + 133 -1.250722 7 Li py 75 1.225731 5 Li py + 103 -1.224605 6 Li px 105 1.178791 6 Li pz + 76 0.893218 5 Li pz 132 -0.888386 7 Li px + 127 0.642688 7 Li s 69 -0.631928 5 Li s - Vector 29 Occ=0.000000D+00 E=-3.946083D-02 - MO Center= -5.5D-03, -1.2D+00, -3.7D-02, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.932623D-02 + MO Center= 2.4D-01, -1.3D+00, 2.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.552927 1 Li s 131 -8.435039 7 Li s - 73 -8.378951 5 Li s 16 4.374474 1 Li py - 102 -3.240894 6 Li s 104 1.560558 6 Li py - 17 1.550740 1 Li pz 15 1.508040 1 Li px - 76 -1.476401 5 Li pz 132 -1.443290 7 Li px + 14 12.908568 1 Li s 131 -5.004827 7 Li s + 73 -4.937471 5 Li s 16 3.285969 1 Li py + 102 -2.515423 6 Li s 104 1.588244 6 Li py + 10 -1.318595 1 Li s 75 -1.218936 5 Li py + 133 -1.193148 7 Li py 17 0.935506 1 Li pz - Vector 30 Occ=0.000000D+00 E=-3.852969D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.803709D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.848281 1 Li s 73 -9.365647 5 Li s - 131 -9.339023 7 Li s 102 8.227403 6 Li s - 16 3.537916 1 Li py 76 -2.349039 5 Li pz - 132 -2.340799 7 Li px 103 -1.383524 6 Li px - 105 -1.354776 6 Li pz 98 1.179311 6 Li s + 14 16.141301 1 Li s 73 -10.042043 5 Li s + 131 -9.897016 7 Li s 16 4.347460 1 Li py + 102 4.363819 6 Li s 76 -2.307906 5 Li pz + 132 -2.284110 7 Li px 15 1.583743 1 Li px + 17 1.515383 1 Li pz 103 -0.845400 6 Li px - Vector 31 Occ=0.000000D+00 E=-3.188842D-02 - MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 8.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.256256D-02 + MO Center= -1.3D-01, -2.0D+00, -1.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.014895 1 Li s 131 -17.066769 7 Li s - 73 -15.435932 5 Li s 132 -4.691959 7 Li px - 76 -4.531019 5 Li pz 17 4.246053 1 Li pz - 15 3.651913 1 Li px 104 2.844717 6 Li py - 10 2.240621 1 Li s 134 1.741624 7 Li pz + 73 35.439212 5 Li s 131 -35.386060 7 Li s + 17 13.188216 1 Li pz 15 -13.033293 1 Li px + 75 -4.917137 5 Li py 133 4.875650 7 Li py + 134 4.688855 7 Li pz 74 -4.614165 5 Li px + 76 4.198094 5 Li pz 132 -4.148223 7 Li px - Vector 32 Occ=0.000000D+00 E=-3.097743D-02 - MO Center= -3.0D-01, -2.4D+00, -2.6D-01, r^2= 7.3D+01 + Vector 32 Occ=0.000000D+00 E=-3.053511D-02 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.452004 5 Li s 131 -45.415895 7 Li s - 17 18.076754 1 Li pz 15 -17.934914 1 Li px - 134 6.333905 7 Li pz 74 -6.175469 5 Li px - 75 -5.622387 5 Li py 133 5.574706 7 Li py - 76 5.266335 5 Li pz 132 -5.116781 7 Li px + 14 32.609064 1 Li s 131 -16.901646 7 Li s + 73 -16.702845 5 Li s 76 -4.597714 5 Li pz + 132 -4.602814 7 Li px 17 3.450781 1 Li pz + 15 3.420119 1 Li px 104 3.201350 6 Li py + 10 1.813484 1 Li s 16 1.582124 1 Li py - Vector 33 Occ=0.000000D+00 E=-2.750619D-02 - MO Center= -9.9D-01, -1.0D+00, -9.3D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.742989D-02 + MO Center= -1.0D+00, -7.6D-01, -9.9D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.238371 1 Li s 73 -23.985194 5 Li s - 131 -23.727462 7 Li s 134 5.523388 7 Li pz - 74 5.437944 5 Li px 16 5.294402 1 Li py - 102 -3.611838 6 Li s 76 -3.095201 5 Li pz - 132 -2.995906 7 Li px 75 2.242209 5 Li py + 14 48.547985 1 Li s 73 -22.080635 5 Li s + 131 -22.137375 7 Li s 16 5.871580 1 Li py + 134 5.042514 7 Li pz 74 4.973134 5 Li px + 102 -3.309944 6 Li s 76 -2.505942 5 Li pz + 132 -2.446975 7 Li px 75 2.396284 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.713609D-02 - MO Center= 1.2D-01, -6.2D-01, 4.6D-02, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.602483D-02 + MO Center= 1.2D-01, -6.3D-01, 1.1D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.065650 5 Li s 15 -4.503706 1 Li px - 17 4.496592 1 Li pz 131 -4.463748 7 Li s - 105 -4.160533 6 Li pz 103 4.046349 6 Li px - 74 -3.666934 5 Li px 134 3.543742 7 Li pz - 69 1.091213 5 Li s 127 -1.060842 7 Li s + 105 -4.087810 6 Li pz 103 4.004487 6 Li px + 74 -3.096824 5 Li px 134 3.058920 7 Li pz + 15 -2.869742 1 Li px 17 2.877620 1 Li pz + 73 1.432722 5 Li s 132 1.236997 7 Li px + 131 -1.219313 7 Li s 76 -1.148043 5 Li pz - Vector 35 Occ=0.000000D+00 E=-2.422374D-02 - MO Center= 8.4D-01, -1.0D+00, 8.1D-01, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.274398D-02 + MO Center= 1.2D+00, -1.2D+00, 1.2D+00, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.343042 6 Li s 14 44.130015 1 Li s - 103 8.635285 6 Li px 105 8.503805 6 Li pz - 17 7.686586 1 Li pz 15 7.558266 1 Li px - 73 1.917551 5 Li s 150 1.838852 8 H s - 43 -1.519247 3 H s 131 1.359069 7 Li s + 102 -51.491957 6 Li s 14 48.699119 1 Li s + 103 9.393155 6 Li px 105 9.243545 6 Li pz + 17 8.170330 1 Li pz 15 8.123666 1 Li px + 150 1.816971 8 H s 43 -1.610911 3 H s + 73 1.589779 5 Li s 16 1.500077 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.313371D-02 - MO Center= -1.5D+00, 1.3D-01, -1.5D+00, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.163560D-02 + MO Center= -1.5D+00, 2.9D-01, -1.5D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.229443 5 Li s 131 -17.976119 7 Li s - 76 5.096239 5 Li pz 132 -5.048411 7 Li px - 15 -3.082473 1 Li px 17 3.064884 1 Li pz - 33 -2.599348 2 H s 53 2.599643 4 H s - 103 -2.380749 6 Li px 74 -2.293708 5 Li px + 73 16.925540 5 Li s 131 -16.613610 7 Li s + 76 5.043384 5 Li pz 132 -4.973578 7 Li px + 33 -2.442917 2 H s 53 2.422599 4 H s + 105 2.246800 6 Li pz 17 2.185323 1 Li pz + 103 -2.159283 6 Li px 15 -2.127093 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.221149D-02 - MO Center= 6.5D-02, -7.4D-01, 1.6D-01, r^2= 5.9D+01 + Vector 37 Occ=0.000000D+00 E=-1.963655D-02 + MO Center= -2.9D-01, -5.6D-01, -2.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.055478 6 Li s 10 8.586484 1 Li s - 73 -8.508122 5 Li s 131 -7.850668 7 Li s - 14 5.485096 1 Li s 127 -4.170430 7 Li s - 69 -4.138116 5 Li s 98 -2.585788 6 Li s - 105 -2.475724 6 Li pz 103 -2.425232 6 Li px + 14 20.015185 1 Li s 73 -9.070839 5 Li s + 131 -8.852979 7 Li s 10 8.728631 1 Li s + 127 -4.589270 7 Li s 69 -4.553012 5 Li s + 12 2.902839 1 Li py 98 -2.432004 6 Li s + 16 2.252815 1 Li py 15 2.158073 1 Li px - Vector 38 Occ=0.000000D+00 E=-1.890101D-02 - MO Center= -6.1D-01, -9.6D-01, -6.2D-01, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-1.731703D-02 + MO Center= -2.4D-01, -7.2D-01, -2.6D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.455631 1 Li s 102 -16.287181 6 Li s - 131 -8.167191 7 Li s 73 -7.861440 5 Li s - 98 -7.220659 6 Li s 17 4.254894 1 Li pz - 15 4.226162 1 Li px 33 4.025489 2 H s - 53 4.030867 4 H s 16 3.700749 1 Li py + 14 26.565659 1 Li s 102 -17.514007 6 Li s + 98 -7.170114 6 Li s 131 -4.394281 7 Li s + 33 3.960453 2 H s 53 3.957290 4 H s + 73 -3.823064 5 Li s 17 3.774350 1 Li pz + 15 3.635357 1 Li px 16 2.691765 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.575462D-02 - MO Center= -4.5D-01, 7.0D-01, -4.0D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.614116D-02 + MO Center= -5.1D-01, 1.0D+00, -5.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.136528 5 Li s 131 -21.915027 7 Li s - 17 10.496460 1 Li pz 15 -10.420012 1 Li px - 127 6.000476 7 Li s 69 -5.966822 5 Li s - 11 4.491918 1 Li px 74 -4.137630 5 Li px - 134 4.150262 7 Li pz 13 -4.097349 1 Li pz + 73 26.043547 5 Li s 131 -25.831692 7 Li s + 17 11.566282 1 Li pz 15 -11.460475 1 Li px + 69 -5.169156 5 Li s 127 5.125710 7 Li s + 75 -4.372823 5 Li py 133 4.333590 7 Li py + 134 4.327224 7 Li pz 74 -4.269721 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.531283D-02 - MO Center= -1.4D+00, -4.9D-02, -1.4D+00, r^2= 4.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.459661D-02 + MO Center= -1.7D+00, -1.1D-01, -1.7D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.099073 6 Li s 131 -10.952298 7 Li s - 73 -7.971044 5 Li s 10 -7.763949 1 Li s - 98 4.686806 6 Li s 105 -3.244790 6 Li pz - 103 -3.206904 6 Li px 13 -3.159873 1 Li pz - 132 -2.903651 7 Li px 76 -2.666856 5 Li pz + 102 19.520758 6 Li s 131 -9.816939 7 Li s + 73 -9.339647 5 Li s 10 -8.080112 1 Li s + 98 4.228285 6 Li s 103 -3.381163 6 Li px + 105 -3.341810 6 Li pz 132 -2.882254 7 Li px + 13 -2.858874 1 Li pz 76 -2.861929 5 Li pz - Vector 41 Occ=0.000000D+00 E=-1.276908D-02 - MO Center= 3.5D-01, 1.4D+00, 3.5D-01, r^2= 6.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.263055D-02 + MO Center= 3.9D-01, 5.8D-01, 4.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.055826 1 Li s 73 -18.114834 5 Li s - 131 -17.640650 7 Li s 16 6.319731 1 Li py - 74 4.305813 5 Li px 134 4.267092 7 Li pz - 98 -4.177845 6 Li s 102 -3.585884 6 Li s - 10 3.022240 1 Li s 76 -2.790439 5 Li pz + 14 43.330920 1 Li s 73 -17.161330 5 Li s + 131 -17.012045 7 Li s 102 -9.747099 6 Li s + 16 6.949360 1 Li py 98 -4.267759 6 Li s + 74 4.161306 5 Li px 134 4.174822 7 Li pz + 10 3.454355 1 Li s 76 -2.228161 5 Li pz - Vector 42 Occ=0.000000D+00 E= 8.803770D-04 - MO Center= 2.5D-01, -1.1D+00, 2.7D-01, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 2.121714D-03 + MO Center= -4.1D-03, -1.3D+00, 6.2D-04, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.908951 6 Li s 69 -5.160710 5 Li s - 127 -5.165382 7 Li s 98 -5.000859 6 Li s - 10 4.426134 1 Li s 73 -4.416901 5 Li s - 131 -3.891853 7 Li s 14 -3.675943 1 Li s - 33 3.081983 2 H s 53 3.019057 4 H s + 14 12.313370 1 Li s 73 -10.297955 5 Li s + 102 10.323104 6 Li s 131 -9.938360 7 Li s + 10 6.782751 1 Li s 69 -5.332971 5 Li s + 127 -5.330380 7 Li s 98 -4.980964 6 Li s + 16 3.439116 1 Li py 12 2.268503 1 Li py - Vector 43 Occ=0.000000D+00 E= 1.561048D-03 - MO Center= -2.9D-01, -3.6D-01, -2.6D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 3.935468D-03 + MO Center= -3.3D-01, 9.2D-01, -3.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.074124 1 Li s 73 -8.530151 5 Li s - 131 -8.446545 7 Li s 76 -1.663647 5 Li pz - 132 -1.644401 7 Li px 134 1.483319 7 Li pz - 74 1.461061 5 Li px 16 1.263983 1 Li py - 102 0.923853 6 Li s 71 0.807246 5 Li py + 14 3.531085 1 Li s 69 3.103080 5 Li s + 127 3.102226 7 Li s 10 -3.029050 1 Li s + 98 2.537956 6 Li s 131 -2.314870 7 Li s + 73 -2.252667 5 Li s 53 -1.186754 4 H s + 33 -1.165856 2 H s 99 -0.840478 6 Li px - Vector 44 Occ=0.000000D+00 E= 5.299404D-03 - MO Center= -4.3D-01, -2.6D+00, -4.5D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 4.624737D-03 + MO Center= -4.3D-01, -2.4D+00, -4.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.709782 5 Li s 131 -22.747193 7 Li s - 17 11.142524 1 Li pz 15 -10.955841 1 Li px - 134 3.026084 7 Li pz 74 -2.983786 5 Li px - 53 2.761301 4 H s 75 -2.769565 5 Li py - 33 -2.740774 2 H s 133 2.735275 7 Li py + 131 -18.387088 7 Li s 73 18.227160 5 Li s + 17 8.809988 1 Li pz 15 -8.652364 1 Li px + 75 -2.326009 5 Li py 133 2.309794 7 Li py + 134 2.244186 7 Li pz 74 -2.183511 5 Li px + 53 1.948504 4 H s 33 -1.911671 2 H s - Vector 45 Occ=0.000000D+00 E= 7.543380D-03 - MO Center= -7.2D-01, -3.7D-01, -7.4D-01, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 8.810885D-03 + MO Center= -8.3D-01, -1.2D+00, -8.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.510181 1 Li s 102 -10.181536 6 Li s - 131 -6.048765 7 Li s 73 -5.910924 5 Li s - 17 3.087693 1 Li pz 15 3.061583 1 Li px - 10 -2.085118 1 Li s 76 -1.862217 5 Li pz - 132 -1.850671 7 Li px 103 1.644002 6 Li px + 73 15.192350 5 Li s 131 -15.078589 7 Li s + 17 5.271645 1 Li pz 15 -5.170005 1 Li px + 33 -3.501489 2 H s 53 3.475358 4 H s + 75 -2.696794 5 Li py 133 2.674356 7 Li py + 76 1.591542 5 Li pz 134 1.566050 7 Li pz - Vector 46 Occ=0.000000D+00 E= 8.298799D-03 - MO Center= -9.5D-01, -1.7D+00, -9.6D-01, r^2= 4.7D+01 + Vector 46 Occ=0.000000D+00 E= 9.045143D-03 + MO Center= -5.3D-01, -5.0D-01, -5.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.396736 5 Li s 131 -14.360418 7 Li s - 17 4.765870 1 Li pz 15 -4.719872 1 Li px - 33 -3.216110 2 H s 53 3.208202 4 H s - 75 -2.385515 5 Li py 133 2.353721 7 Li py - 76 1.661685 5 Li pz 132 -1.619116 7 Li px + 14 33.421301 1 Li s 73 -13.215401 5 Li s + 131 -12.990835 7 Li s 102 -6.617217 6 Li s + 15 3.182459 1 Li px 76 -3.140535 5 Li pz + 17 3.080469 1 Li pz 132 -3.080049 7 Li px + 16 2.347248 1 Li py 98 -2.051979 6 Li s - Vector 47 Occ=0.000000D+00 E= 1.694590D-02 - MO Center= -7.0D-01, -2.7D-01, -6.9D-01, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.628022D-02 + MO Center= -5.9D-01, -4.9D-01, -5.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.560630 5 Li s 131 -23.587156 7 Li s - 17 7.130364 1 Li pz 15 -7.062601 1 Li px - 33 -4.372221 2 H s 53 4.334716 4 H s - 76 3.680346 5 Li pz 132 -3.661218 7 Li px - 134 3.546211 7 Li pz 74 -3.493856 5 Li px + 131 -17.828118 7 Li s 73 17.723616 5 Li s + 17 4.488917 1 Li pz 15 -4.445335 1 Li px + 33 -4.396388 2 H s 53 4.382962 4 H s + 76 3.070713 5 Li pz 132 -3.081439 7 Li px + 134 2.708653 7 Li pz 74 -2.658181 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.750572D-02 - MO Center= 5.8D-01, -1.7D+00, 5.7D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.810840D-02 + MO Center= 4.8D-01, -1.5D+00, 4.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.117723 6 Li s 73 -16.715834 5 Li s - 131 -16.600237 7 Li s 14 10.887648 1 Li s - 98 -8.387119 6 Li s 76 -3.963575 5 Li pz - 132 -3.934452 7 Li px 103 -3.541486 6 Li px - 105 -3.469557 6 Li pz 16 3.191289 1 Li py + 102 20.977936 6 Li s 73 -12.993328 5 Li s + 131 -12.998698 7 Li s 98 -8.472809 6 Li s + 14 5.787679 1 Li s 103 -3.286849 6 Li px + 105 -3.218042 6 Li pz 76 -3.153259 5 Li pz + 132 -3.149538 7 Li px 16 2.828358 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.336391D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.329961D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.214719 1 Li s 102 -22.920672 6 Li s - 15 4.899006 1 Li px 17 4.816917 1 Li pz - 103 4.005960 6 Li px 105 3.947513 6 Li pz - 10 -3.666197 1 Li s 98 3.395889 6 Li s - 16 2.478610 1 Li py 73 -1.685106 5 Li s + 102 -21.105528 6 Li s 14 20.069817 1 Li s + 15 4.391536 1 Li px 17 4.324732 1 Li pz + 98 3.790467 6 Li s 103 3.674752 6 Li px + 105 3.611569 6 Li pz 10 -3.315118 1 Li s + 16 1.809346 1 Li py 69 -1.444188 5 Li s - Vector 50 Occ=0.000000D+00 E= 2.783686D-02 - MO Center= -4.9D-01, -6.5D-01, -4.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.729484D-02 + MO Center= -9.7D-01, -4.3D-01, -9.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.832604 2 H s 53 -2.751179 4 H s - 17 2.641241 1 Li pz 15 -2.570278 1 Li px - 131 -2.383918 7 Li s 73 2.324796 5 Li s - 103 1.998376 6 Li px 105 -1.992892 6 Li pz - 74 -1.779309 5 Li px 134 1.787180 7 Li pz + 73 16.952214 5 Li s 131 -17.021878 7 Li s + 17 6.722800 1 Li pz 15 -6.584591 1 Li px + 33 3.995185 2 H s 53 -3.937274 4 H s + 134 3.343842 7 Li pz 74 -3.288668 5 Li px + 75 -2.004555 5 Li py 133 1.987167 7 Li py - Vector 51 Occ=0.000000D+00 E= 3.029447D-02 - MO Center= -2.0D-01, -1.3D+00, -1.2D-01, r^2= 3.8D+01 + Vector 51 Occ=0.000000D+00 E= 2.822089D-02 + MO Center= 2.7D-01, -1.0D+00, 2.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.639497 7 Li s 73 30.512698 5 Li s - 17 10.893112 1 Li pz 15 -10.458709 1 Li px - 33 5.161704 2 H s 53 -4.972258 4 H s - 132 -4.402463 7 Li px 76 4.334515 5 Li pz - 69 -4.143915 5 Li s 134 3.963674 7 Li pz + 73 25.114939 5 Li s 131 -25.133834 7 Li s + 17 7.092227 1 Li pz 15 -6.946840 1 Li px + 76 4.361718 5 Li pz 69 -4.331213 5 Li s + 132 -4.343934 7 Li px 127 4.279736 7 Li s + 105 3.230887 6 Li pz 75 -3.198168 5 Li py - Vector 52 Occ=0.000000D+00 E= 3.104156D-02 - MO Center= 1.9D-01, -5.8D-01, 1.7D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.193388D-02 + MO Center= 2.7D-01, -1.8D+00, 2.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.261013 1 Li s 73 -7.262519 5 Li s - 98 6.228040 6 Li s 131 -4.165394 7 Li s - 127 -2.858259 7 Li s 69 -2.490573 5 Li s - 102 -2.351519 6 Li s 100 2.264704 6 Li py - 16 2.076586 1 Li py 99 -2.027933 6 Li px + 14 35.527019 1 Li s 102 -15.345059 6 Li s + 131 -9.977105 7 Li s 73 -9.841000 5 Li s + 98 -5.341372 6 Li s 33 4.669800 2 H s + 53 4.612898 4 H s 15 2.847223 1 Li px + 17 2.853978 1 Li pz 103 2.604397 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.306930D-02 - MO Center= -5.3D-01, -1.8D+00, -6.3D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.350598D-02 + MO Center= -4.2D-01, -2.4D-01, -4.5D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.950067 1 Li s 102 -16.834121 6 Li s - 73 -16.326089 5 Li s 131 -15.040854 7 Li s - 53 5.053425 4 H s 33 4.764272 2 H s - 15 3.870613 1 Li px 16 3.726475 1 Li py - 17 3.364634 1 Li pz 74 3.071511 5 Li px + 14 33.236401 1 Li s 102 -12.058142 6 Li s + 73 -10.367338 5 Li s 131 -10.039033 7 Li s + 98 4.814813 6 Li s 69 -4.362753 5 Li s + 127 -4.369653 7 Li s 16 3.786066 1 Li py + 15 2.390002 1 Li px 43 2.382354 3 H s - Vector 54 Occ=0.000000D+00 E= 4.850688D-02 - MO Center= -6.0D-01, -1.7D+00, -6.0D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 4.841159D-02 + MO Center= -7.9D-01, -1.8D+00, -7.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.702900 1 Li s 73 -13.459866 5 Li s - 131 -13.401073 7 Li s 10 -12.386284 1 Li s - 102 -6.927592 6 Li s 69 4.939173 5 Li s - 127 4.927857 7 Li s 53 -4.877144 4 H s - 33 -4.830426 2 H s 98 4.703928 6 Li s + 14 41.059877 1 Li s 73 -15.377077 5 Li s + 131 -15.357976 7 Li s 10 -13.773336 1 Li s + 102 -9.052497 6 Li s 69 4.553419 5 Li s + 127 4.552338 7 Li s 16 4.375891 1 Li py + 98 3.997336 6 Li s 33 -3.468751 2 H s - Vector 55 Occ=0.000000D+00 E= 5.919602D-02 - MO Center= -9.4D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 6.116990D-02 + MO Center= -8.0D-01, -1.0D+00, -7.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.043731 1 Li s 73 -7.346365 5 Li s - 131 -7.275148 7 Li s 98 -5.830362 6 Li s - 10 -3.180663 1 Li s 102 3.145942 6 Li s - 16 2.977270 1 Li py 53 2.709730 4 H s - 33 2.692868 2 H s 12 -2.395007 1 Li py + 102 6.391280 6 Li s 131 -5.754831 7 Li s + 73 -5.595611 5 Li s 14 5.362311 1 Li s + 98 -5.257832 6 Li s 10 -3.266357 1 Li s + 12 -2.561180 1 Li py 16 2.432023 1 Li py + 127 2.306409 7 Li s 69 2.219159 5 Li s - Vector 56 Occ=0.000000D+00 E= 6.593037D-02 - MO Center= 9.6D-02, -5.9D-01, 8.9D-02, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.620133D-02 + MO Center= 9.0D-02, -4.0D-01, 7.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.737469 5 Li s 131 -8.701234 7 Li s - 53 4.840551 4 H s 33 -4.749648 2 H s - 69 -4.564688 5 Li s 127 4.547276 7 Li s - 17 2.414478 1 Li pz 15 -2.400247 1 Li px - 76 1.875077 5 Li pz 132 -1.847050 7 Li px + 73 10.345051 5 Li s 131 -10.168317 7 Li s + 69 -4.797828 5 Li s 127 4.721964 7 Li s + 33 -4.543079 2 H s 53 4.558839 4 H s + 17 2.916147 1 Li pz 15 -2.872978 1 Li px + 76 2.051163 5 Li pz 132 -2.004508 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.546734D-02 - MO Center= -6.2D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.435647D-02 + MO Center= 4.0D-01, 3.1D+00, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.847296 2 H s 53 7.814653 4 H s - 10 -6.704996 1 Li s 102 3.234875 6 Li s - 11 -2.193100 1 Li px 13 -2.146950 1 Li pz - 98 -1.457130 6 Li s 94 -1.355982 6 Li s - 127 -1.342654 7 Li s 12 -1.304303 1 Li py + 102 20.270360 6 Li s 14 -15.449442 1 Li s + 150 -5.474172 8 H s 43 5.429629 3 H s + 98 3.420232 6 Li s 103 -3.168214 6 Li px + 105 -3.132606 6 Li pz 42 -2.671952 3 H s + 149 2.611731 8 H s 73 -2.527026 5 Li s - Vector 58 Occ=0.000000D+00 E= 8.209063D-02 - MO Center= -6.0D-01, -1.4D+00, -5.8D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.631851D-02 + MO Center= -5.6D-01, -1.2D+00, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.976877 5 Li s 131 5.734392 7 Li s - 127 -5.524011 7 Li s 69 5.480569 5 Li s - 13 4.021179 1 Li pz 11 -3.975175 1 Li px - 17 -3.103964 1 Li pz 15 2.979044 1 Li px - 130 1.937181 7 Li pz 70 -1.902314 5 Li px + 33 7.616337 2 H s 53 7.591880 4 H s + 14 -6.864177 1 Li s 10 -6.462553 1 Li s + 102 6.492954 6 Li s 11 -2.327856 1 Li px + 13 -2.250942 1 Li pz 127 -1.389300 7 Li s + 12 -1.361663 1 Li py 69 -1.316044 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.297885D-02 - MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.4D+01 + Vector 59 Occ=0.000000D+00 E= 8.011189D-02 + MO Center= -6.3D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.374097 6 Li s 14 -11.239438 1 Li s - 150 -5.282560 8 H s 43 5.158608 3 H s - 131 -3.513666 7 Li s 73 -3.398827 5 Li s - 103 -2.980939 6 Li px 105 -2.953490 6 Li pz - 149 2.761923 8 H s 42 -2.734500 3 H s + 73 -5.188248 5 Li s 131 5.100175 7 Li s + 69 4.940755 5 Li s 127 -4.951530 7 Li s + 13 3.909027 1 Li pz 11 -3.799554 1 Li px + 17 -2.911874 1 Li pz 15 2.893360 1 Li px + 130 1.770779 7 Li pz 70 -1.736955 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.954852D-02 - MO Center= 2.7D-02, -8.2D-01, 3.2D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.969365D-02 + MO Center= 7.7D-02, -8.2D-01, 5.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.580650 1 Li s 98 -6.423570 6 Li s - 131 -4.661428 7 Li s 73 -4.573098 5 Li s - 10 4.237485 1 Li s 53 3.739102 4 H s - 33 3.695318 2 H s 69 -2.944893 5 Li s - 127 -2.880158 7 Li s 99 1.832977 6 Li px + 14 11.538837 1 Li s 98 -6.482818 6 Li s + 131 -5.351488 7 Li s 10 5.264472 1 Li s + 73 -5.271505 5 Li s 53 3.384048 4 H s + 69 -3.383872 5 Li s 33 3.359639 2 H s + 127 -3.302652 7 Li s 99 1.831323 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.138090D-01 - MO Center= -6.2D-01, -6.7D-01, -6.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.195163D-01 + MO Center= -7.2D-01, -4.5D-01, -6.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.576458 2 H s 53 -2.551380 4 H s - 13 -1.080483 1 Li pz 11 1.060627 1 Li px - 52 0.950400 4 H s 32 -0.942219 2 H s - 83 0.586724 5 Li dxx 146 -0.581461 7 Li dzz - 131 -0.461408 7 Li s 142 0.441701 7 Li dxy + 33 1.756261 2 H s 53 -1.712537 4 H s + 52 0.874421 4 H s 32 -0.855752 2 H s + 13 -0.761053 1 Li pz 11 0.731426 1 Li px + 146 -0.614994 7 Li dzz 83 0.611225 5 Li dxx + 142 0.428720 7 Li dxy 87 -0.420832 5 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.209841D-01 - MO Center= -1.5D-01, -1.1D+00, -8.8D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.216485D-01 + MO Center= -2.1D-01, -8.9D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.863151 1 Li s 53 -2.603137 4 H s - 33 -1.850583 2 H s 14 1.775631 1 Li s - 98 -1.619611 6 Li s 94 1.199144 6 Li s - 131 -1.194329 7 Li s 11 1.147547 1 Li px - 99 0.978177 6 Li px 101 0.868868 6 Li pz + 10 2.345538 1 Li s 98 -2.104637 6 Li s + 53 -1.692964 4 H s 14 1.579075 1 Li s + 33 -1.208450 2 H s 131 -1.193294 7 Li s + 73 -1.057329 5 Li s 94 1.003255 6 Li s + 99 1.002757 6 Li px 11 0.956528 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.225561D-01 - MO Center= -2.2D-01, -9.0D-01, -3.0D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.232680D-01 + MO Center= -1.3D-01, -8.3D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.984066 2 H s 53 -3.488182 4 H s - 13 -1.953472 1 Li pz 11 1.720808 1 Li px - 73 1.583667 5 Li s 131 -1.413139 7 Li s - 17 1.125192 1 Li pz 69 -1.104840 5 Li s - 15 -1.060543 1 Li px 127 1.032509 7 Li s + 33 4.025235 2 H s 53 -3.805590 4 H s + 13 -1.640760 1 Li pz 11 1.513439 1 Li px + 73 0.957826 5 Li s 52 0.885375 4 H s + 17 0.866961 1 Li pz 131 -0.855056 7 Li s + 32 -0.844075 2 H s 15 -0.816265 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.377361D-01 - MO Center= -5.5D-01, -9.2D-01, -5.6D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.365435D-01 + MO Center= -5.5D-01, -8.0D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.254096 1 Li s 98 -2.475728 6 Li s - 53 2.218016 4 H s 33 2.203941 2 H s - 69 -2.130774 5 Li s 127 -2.123829 7 Li s - 14 1.282244 1 Li s 6 -0.851218 1 Li s - 99 0.827328 6 Li px 101 0.819800 6 Li pz + 10 5.074512 1 Li s 98 -3.318238 6 Li s + 69 -2.637160 5 Li s 127 -2.628484 7 Li s + 53 2.157564 4 H s 33 2.129676 2 H s + 14 2.040344 1 Li s 12 1.196057 1 Li py + 6 -1.048560 1 Li s 99 1.037760 6 Li px - Vector 65 Occ=0.000000D+00 E= 1.455572D-01 - MO Center= -6.7D-01, -7.5D-01, -6.5D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.551367D-01 + MO Center= -7.0D-01, -5.0D-01, -6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.850275 5 Li s 131 -3.833508 7 Li s - 53 3.391778 4 H s 33 -3.372008 2 H s - 17 1.672090 1 Li pz 15 -1.645976 1 Li px - 69 -1.517273 5 Li s 127 1.489086 7 Li s - 85 -0.867940 5 Li dxz 143 0.857531 7 Li dxz + 73 3.302476 5 Li s 131 -3.286645 7 Li s + 53 2.452477 4 H s 33 -2.440241 2 H s + 17 1.449272 1 Li pz 15 -1.428832 1 Li px + 85 -0.944407 5 Li dxz 143 0.936796 7 Li dxz + 69 -0.678329 5 Li s 127 0.647207 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.569808D-01 - MO Center= -5.7D-01, -7.3D-01, -5.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.596960D-01 + MO Center= -4.8D-01, -6.6D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.724103 1 Li s 98 -3.963240 6 Li s - 33 3.121782 2 H s 53 3.059324 4 H s - 127 -1.885114 7 Li s 69 -1.873571 5 Li s - 12 1.246147 1 Li py 84 1.151836 5 Li dxy - 102 1.148178 6 Li s 145 1.148261 7 Li dyz + 10 5.496368 1 Li s 98 -3.833142 6 Li s + 33 2.641689 2 H s 53 2.570031 4 H s + 14 2.260552 1 Li s 69 -1.997314 5 Li s + 127 -2.002619 7 Li s 73 -1.586269 5 Li s + 12 1.569953 1 Li py 131 -1.521083 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.704446D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.679105D-01 + MO Center= 8.9D-02, -9.2D-01, 8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.148828 2 H s 53 -1.152504 4 H s - 142 0.963911 7 Li dxy 87 -0.958911 5 Li dyz - 116 -0.940824 6 Li dyz 113 0.921178 6 Li dxy - 32 0.905181 2 H s 52 -0.895038 4 H s - 73 -0.721720 5 Li s 131 0.698817 7 Li s + 142 0.937020 7 Li dxy 87 -0.929188 5 Li dyz + 33 0.911719 2 H s 53 -0.909389 4 H s + 116 -0.892516 6 Li dyz 113 0.878403 6 Li dxy + 32 0.787411 2 H s 52 -0.782961 4 H s + 84 -0.663756 5 Li dxy 145 0.647705 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.870796D-01 - MO Center= -2.1D-01, -7.2D-01, -2.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.938632D-01 + MO Center= -7.8D-02, -6.5D-01, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.602618 6 Li s 14 -2.552570 1 Li s - 10 2.463193 1 Li s 98 -1.835847 6 Li s - 73 -1.026084 5 Li s 131 -1.016225 7 Li s - 142 -1.016733 7 Li dxy 87 -1.010914 5 Li dyz - 103 -0.805362 6 Li px 105 -0.794127 6 Li pz + 102 4.454046 6 Li s 10 2.560851 1 Li s + 98 -2.039264 6 Li s 73 -1.689758 5 Li s + 131 -1.671244 7 Li s 14 -1.094002 1 Li s + 87 -1.058045 5 Li dyz 142 -1.057931 7 Li dxy + 103 -0.753558 6 Li px 43 0.745767 3 H s - Vector 69 Occ=0.000000D+00 E= 2.064330D-01 - MO Center= 5.3D-02, -1.3D+00, 4.9D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.058330D-01 + MO Center= 7.3D-02, -1.2D+00, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.746031 1 Li s 33 3.454523 2 H s - 53 3.426990 4 H s 10 3.251928 1 Li s - 69 -3.167140 5 Li s 127 -3.170665 7 Li s - 73 -1.977716 5 Li s 131 -1.940430 7 Li s - 98 -1.755070 6 Li s 114 1.523723 6 Li dxz + 14 5.083432 1 Li s 33 3.127671 2 H s + 53 3.091154 4 H s 10 2.881773 1 Li s + 69 -2.762840 5 Li s 127 -2.768294 7 Li s + 73 -1.866174 5 Li s 98 -1.844156 6 Li s + 131 -1.828656 7 Li s 114 1.571262 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.202285D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.142355D-01 + MO Center= -5.0D-01, -1.2D+00, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.247151 6 Li s 14 -4.243277 1 Li s - 131 2.575859 7 Li s 73 2.485746 5 Li s - 53 -1.959409 4 H s 33 -1.914412 2 H s - 69 -1.804832 5 Li s 127 -1.768416 7 Li s - 10 1.468862 1 Li s 101 -1.402207 6 Li pz + 33 2.917589 2 H s 53 -2.918114 4 H s + 73 -2.507790 5 Li s 131 2.486572 7 Li s + 17 -1.519442 1 Li pz 15 1.497987 1 Li px + 9 -1.330489 1 Li pz 7 1.301460 1 Li px + 84 -1.072650 5 Li dxy 145 1.077942 7 Li dyz - Vector 71 Occ=0.000000D+00 E= 2.202669D-01 - MO Center= -4.6D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.218944D-01 + MO Center= 7.1D-02, -1.0D+00, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.480184 5 Li s 33 3.393100 2 H s - 131 3.368664 7 Li s 53 -3.273635 4 H s - 17 -1.953617 1 Li pz 15 1.943673 1 Li px - 9 -1.294011 1 Li pz 7 1.254536 1 Li px - 84 -1.052879 5 Li dxy 145 1.054396 7 Li dyz + 98 4.935344 6 Li s 10 2.349508 1 Li s + 69 -2.254655 5 Li s 127 -2.249178 7 Li s + 14 -2.094547 1 Li s 33 -1.636834 2 H s + 53 -1.618301 4 H s 131 1.445805 7 Li s + 73 1.433299 5 Li s 99 -1.439652 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.399494D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.434532D-01 + MO Center= 9.5D-03, -1.1D+00, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.390823 6 Li s 33 -5.744507 2 H s - 53 -5.564962 4 H s 14 -4.177889 1 Li s - 6 1.752773 1 Li s 101 -1.528718 6 Li pz - 99 -1.505824 6 Li px 73 1.481583 5 Li s - 131 1.376609 7 Li s 94 1.103187 6 Li s + 33 2.781642 2 H s 73 -2.548019 5 Li s + 127 -2.489233 7 Li s 69 2.467993 5 Li s + 131 2.398559 7 Li s 53 -2.346969 4 H s + 32 1.828665 2 H s 52 -1.735429 4 H s + 72 0.931073 5 Li pz 128 -0.914087 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.428072D-01 - MO Center= -3.5D-02, -1.1D+00, -4.9D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.439341D-01 + MO Center= -2.6D-01, -1.4D+00, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.765089 4 H s 33 -3.401077 2 H s - 131 -3.074540 7 Li s 73 2.947834 5 Li s - 69 -2.791196 5 Li s 127 2.750395 7 Li s - 52 2.060934 4 H s 32 -1.996363 2 H s - 68 -1.125321 5 Li pz 65 -1.114185 5 Li s + 14 5.641505 1 Li s 98 -5.190845 6 Li s + 53 4.329829 4 H s 33 4.091128 2 H s + 102 -2.275180 6 Li s 6 -1.761464 1 Li s + 131 -1.664616 7 Li s 99 1.406370 6 Li px + 73 -1.379268 5 Li s 101 1.322050 6 Li pz - Vector 74 Occ=0.000000D+00 E= 2.606227D-01 - MO Center= -9.6D-01, -1.3D+00, -9.3D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.591014D-01 + MO Center= -8.6D-01, -1.2D+00, -8.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.524822 4 H s 29 -1.411209 1 Li dzz - 24 1.398584 1 Li dxx 32 1.403680 2 H s - 127 0.689883 7 Li s 69 -0.620293 5 Li s - 146 -0.572293 7 Li dzz 83 0.561224 5 Li dxx - 128 0.518089 7 Li px 72 -0.507725 5 Li pz + 24 1.374029 1 Li dxx 29 -1.380029 1 Li dzz + 52 -1.124727 4 H s 32 1.067979 2 H s + 127 0.888322 7 Li s 69 -0.861926 5 Li s + 33 -0.603796 2 H s 146 -0.593714 7 Li dzz + 53 0.590512 4 H s 83 0.593204 5 Li dxx - Vector 75 Occ=0.000000D+00 E= 2.731101D-01 - MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 1.8D+01 + Vector 75 Occ=0.000000D+00 E= 2.766424D-01 + MO Center= 1.5D-01, -9.3D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.491089 2 H s 53 5.446716 4 H s - 94 -4.639304 6 Li s 102 4.125259 6 Li s - 32 4.045809 2 H s 52 3.928707 4 H s - 14 3.673374 1 Li s 73 -3.452679 5 Li s - 131 -3.323979 7 Li s 95 3.136098 6 Li px + 14 8.190827 1 Li s 73 -4.388702 5 Li s + 131 -4.377919 7 Li s 32 4.122343 2 H s + 33 4.076796 2 H s 52 4.067775 4 H s + 53 4.068071 4 H s 94 -3.943504 6 Li s + 95 2.726999 6 Li px 97 2.663941 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.765822D-01 - MO Center= -5.9D-01, -8.3D-01, -5.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.849462D-01 + MO Center= -6.3D-01, -1.0D+00, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.720557 1 Li s 102 -3.809201 6 Li s - 73 -3.334105 5 Li s 131 -3.311709 7 Li s - 32 1.821002 2 H s 52 1.797967 4 H s - 27 1.197705 1 Li dyy 25 1.078197 1 Li dxy - 28 1.075396 1 Li dyz 94 -1.053752 6 Li s + 14 11.520899 1 Li s 102 -6.090337 6 Li s + 131 -2.770259 7 Li s 73 -2.749377 5 Li s + 33 -2.470187 2 H s 53 -2.434941 4 H s + 98 1.899825 6 Li s 10 1.276414 1 Li s + 27 1.128786 1 Li dyy 103 1.080077 6 Li px - Vector 77 Occ=0.000000D+00 E= 2.985689D-01 - MO Center= -3.1D-01, -1.1D+00, -3.6D-01, r^2= 1.9D+01 + Vector 77 Occ=0.000000D+00 E= 3.024531D-01 + MO Center= -2.9D-01, -8.6D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.202414 5 Li s 131 -10.103512 7 Li s - 33 -5.680724 2 H s 53 5.683112 4 H s - 32 -4.831895 2 H s 52 4.820739 4 H s - 65 -3.306964 5 Li s 68 -3.290932 5 Li pz - 123 3.234951 7 Li s 124 3.236572 7 Li px + 73 9.678776 5 Li s 131 -9.583900 7 Li s + 32 -4.626609 2 H s 52 4.603713 4 H s + 33 -4.353103 2 H s 53 4.304272 4 H s + 65 -3.196819 5 Li s 123 3.126302 7 Li s + 68 -2.936742 5 Li pz 124 2.891010 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.030878D-01 - MO Center= -9.6D-02, -1.1D+00, -8.2D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.042488D-01 + MO Center= 8.7D-03, -8.3D-01, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.492621 1 Li s 102 -8.954301 6 Li s - 10 -6.864943 1 Li s 6 -3.914343 1 Li s - 131 -3.465593 7 Li s 9 -3.415560 1 Li pz - 7 -3.383801 1 Li px 94 3.217243 6 Li s - 73 -2.882442 5 Li s 95 -2.834963 6 Li px + 14 10.684649 1 Li s 102 -7.775526 6 Li s + 10 -7.455801 1 Li s 94 3.682021 6 Li s + 6 -3.557586 1 Li s 98 3.378078 6 Li s + 7 -3.293597 1 Li px 9 -3.288214 1 Li pz + 95 -3.037209 6 Li px 97 -2.900040 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.266666D-01 - MO Center= -2.9D-01, -5.2D-01, -3.0D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.270290D-01 + MO Center= -3.2D-01, -4.3D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.611076 6 Li s 73 -3.129187 5 Li s - 131 -3.121822 7 Li s 94 -2.837076 6 Li s - 26 2.727873 1 Li dxz 65 2.659751 5 Li s - 123 2.650286 7 Li s 14 -2.535827 1 Li s - 98 -2.297286 6 Li s 95 2.217359 6 Li px + 102 9.456039 6 Li s 14 -5.802699 1 Li s + 65 2.850472 5 Li s 123 2.863087 7 Li s + 26 2.833705 1 Li dxz 94 -2.735238 6 Li s + 127 2.177694 7 Li s 69 2.155913 5 Li s + 95 2.154432 6 Li px 98 -2.159427 6 Li s - Vector 80 Occ=0.000000D+00 E= 3.498307D-01 - MO Center= 9.1D-02, 1.9D+00, -2.2D-02, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.433237D-01 + MO Center= -3.9D-01, -3.4D-01, -3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.830668 1 Li s 73 -5.057513 5 Li s - 131 -2.409831 7 Li s 6 -2.301408 1 Li s - 102 -1.948567 6 Li s 10 -1.735751 1 Li s - 69 1.663461 5 Li s 33 -1.623825 2 H s - 32 -1.510879 2 H s 65 1.439844 5 Li s + 73 9.060313 5 Li s 131 -9.018315 7 Li s + 32 3.021511 2 H s 52 -3.005960 4 H s + 9 -2.962255 1 Li pz 7 2.914387 1 Li px + 17 2.680124 1 Li pz 15 -2.637248 1 Li px + 33 2.584583 2 H s 53 -2.570276 4 H s - Vector 81 Occ=0.000000D+00 E= 3.502159D-01 - MO Center= -5.3D-01, -5.8D-01, -4.3D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.486777D-01 + MO Center= 1.8D-01, 2.5D+00, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.311699 7 Li s 73 -9.324817 5 Li s - 53 3.533043 4 H s 17 -3.399992 1 Li pz - 15 3.342834 1 Li px 33 -3.182147 2 H s - 52 3.002582 4 H s 32 -2.695424 2 H s - 9 2.649901 1 Li pz 7 -2.382818 1 Li px + 14 11.103056 1 Li s 131 -4.016293 7 Li s + 73 -3.865860 5 Li s 102 -3.735388 6 Li s + 6 -2.247804 1 Li s 42 -1.718203 3 H s + 98 1.512899 6 Li s 149 -1.488238 8 H s + 123 1.251399 7 Li s 43 1.230086 3 H s - Vector 82 Occ=0.000000D+00 E= 3.580890D-01 - MO Center= -8.8D-01, -5.3D-01, 4.8D-01, r^2= 1.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.525374D-01 + MO Center= -2.6D-01, -4.9D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.979809 1 Li s 73 -3.652997 5 Li s - 10 -3.067256 1 Li s 6 -2.029017 1 Li s - 33 -1.841056 2 H s 127 1.413502 7 Li s - 26 1.095900 1 Li dxz 27 1.020690 1 Li dyy - 112 0.840321 6 Li dxx 143 -0.833233 7 Li dxz + 14 6.161148 1 Li s 10 -3.567375 1 Li s + 73 -2.649659 5 Li s 131 -2.619929 7 Li s + 6 -2.465361 1 Li s 26 1.271115 1 Li dxz + 27 1.049502 1 Li dyy 127 0.900000 7 Li s + 69 0.865418 5 Li s 8 -0.731011 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.584208D-01 - MO Center= 1.3D-01, -8.2D-01, -1.2D+00, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.623916D-01 + MO Center= -6.9D-01, -2.5D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.192894 7 Li s 53 2.408203 4 H s - 73 -2.226051 5 Li s 14 -2.186372 1 Li s - 33 -1.562764 2 H s 69 -1.493175 5 Li s - 10 1.327509 1 Li s 25 1.093842 1 Li dxy - 52 1.014453 4 H s 85 1.005690 5 Li dxz + 9 -1.212070 1 Li pz 7 1.197382 1 Li px + 28 -1.190172 1 Li dyz 25 1.175980 1 Li dxy + 66 1.074659 5 Li px 126 -1.077070 7 Li pz + 33 -0.932394 2 H s 53 0.914083 4 H s + 71 0.794195 5 Li py 129 -0.789614 7 Li py - Vector 84 Occ=0.000000D+00 E= 3.620080D-01 - MO Center= -7.8D-01, -3.4D-01, -7.2D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.655817D-01 + MO Center= -7.7D-01, -8.9D-01, -7.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.967194 5 Li px 126 -0.965195 7 Li pz - 9 -0.906265 1 Li pz 7 0.898516 1 Li px - 125 0.866067 7 Li py 67 -0.846935 5 Li py - 121 -0.762009 7 Li py 63 0.749025 5 Li py - 52 -0.636143 4 H s 129 -0.623198 7 Li py + 69 1.591610 5 Li s 127 -1.546246 7 Li s + 28 1.075369 1 Li dyz 25 -1.069479 1 Li dxy + 13 1.062531 1 Li pz 11 -1.038942 1 Li px + 85 -0.876762 5 Li dxz 143 0.853550 7 Li dxz + 70 -0.729149 5 Li px 130 0.730049 7 Li pz - Vector 85 Occ=0.000000D+00 E= 3.688495D-01 - MO Center= -4.8D-01, -3.6D-01, -5.1D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.699112D-01 + MO Center= -4.7D-01, -3.0D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.485117 1 Li s 102 -4.376204 6 Li s - 73 -3.970011 5 Li s 131 -3.987106 7 Li s - 53 -1.608085 4 H s 33 -1.596637 2 H s - 16 1.211396 1 Li py 6 -1.143216 1 Li s - 15 1.004816 1 Li px 17 1.001738 1 Li pz + 14 8.549986 1 Li s 102 -4.167206 6 Li s + 73 -2.018820 5 Li s 131 -1.995584 7 Li s + 15 1.052759 1 Li px 17 1.035316 1 Li pz + 32 0.984165 2 H s 52 0.979221 4 H s + 16 0.821470 1 Li py 66 -0.797826 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.764778D-01 - MO Center= -4.0D-01, -9.9D-01, -4.4D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.756754D-01 + MO Center= -4.6D-01, -9.4D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.275520 1 Li s 53 3.053920 4 H s - 33 3.034795 2 H s 98 -2.674142 6 Li s - 10 2.139480 1 Li s 6 1.502715 1 Li s - 52 1.329483 4 H s 102 -1.332959 6 Li s - 32 1.307703 2 H s 69 -1.211447 5 Li s + 33 2.536496 2 H s 53 2.523214 4 H s + 10 2.299255 1 Li s 98 -2.028498 6 Li s + 6 1.788589 1 Li s 67 1.254860 5 Li py + 125 1.254878 7 Li py 14 -1.226122 1 Li s + 32 1.104249 2 H s 52 1.104626 4 H s - Vector 87 Occ=0.000000D+00 E= 3.832100D-01 - MO Center= 2.7D-01, -1.0D+00, 2.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.800147D-01 + MO Center= 2.9D-01, -8.5D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.771212 2 H s 53 -1.740132 4 H s - 101 -0.612046 6 Li pz 13 -0.598126 1 Li pz - 99 0.596574 6 Li px 31 0.587503 2 H s - 51 -0.580441 4 H s 11 0.569450 1 Li px - 112 -0.551332 6 Li dxx 87 -0.524838 5 Li dyz + 33 1.185787 2 H s 53 -1.155168 4 H s + 131 0.794578 7 Li s 73 -0.722864 5 Li s + 67 -0.578835 5 Li py 101 -0.573729 6 Li pz + 125 0.576162 7 Li py 99 0.559966 6 Li px + 93 -0.546633 6 Li pz 91 0.536474 6 Li px - Vector 88 Occ=0.000000D+00 E= 3.882438D-01 - MO Center= -3.3D-01, -1.1D+00, -3.1D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.879218D-01 + MO Center= -3.8D-01, -1.5D+00, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.115215 1 Li s 73 -3.886919 5 Li s - 131 -3.853346 7 Li s 94 -2.786780 6 Li s - 102 2.098695 6 Li s 98 -1.999329 6 Li s - 115 1.846372 6 Li dyy 112 1.826968 6 Li dxx - 117 1.835336 6 Li dzz 7 -1.380555 1 Li px + 14 8.421014 1 Li s 73 -4.494591 5 Li s + 131 -4.457201 7 Li s 94 -2.853411 6 Li s + 98 -2.258161 6 Li s 112 1.944798 6 Li dxx + 117 1.945611 6 Li dzz 115 1.880544 6 Li dyy + 7 -1.552989 1 Li px 9 -1.535211 1 Li pz - Vector 89 Occ=0.000000D+00 E= 3.961742D-01 - MO Center= 5.9D-01, -9.1D-01, 5.4D-01, r^2= 9.6D+00 + Vector 89 Occ=0.000000D+00 E= 3.971768D-01 + MO Center= -6.0D-01, -8.7D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.321311 1 Li s 102 -2.940846 6 Li s - 96 1.478040 6 Li py 92 -1.056249 6 Li py - 94 -1.045700 6 Li s 100 -1.000107 6 Li py - 65 -0.956923 5 Li s 123 -0.914283 7 Li s - 8 -0.768614 1 Li py 66 -0.772092 5 Li px + 9 -2.917446 1 Li pz 7 2.882788 1 Li px + 131 2.784756 7 Li s 73 -2.715844 5 Li s + 33 -2.180282 2 H s 53 2.131594 4 H s + 83 -2.023880 5 Li dxx 146 2.020980 7 Li dzz + 66 1.922987 5 Li px 126 -1.917843 7 Li pz - Vector 90 Occ=0.000000D+00 E= 4.011466D-01 - MO Center= -6.1D-01, -9.9D-01, -5.6D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.023195D-01 + MO Center= 5.8D-01, -8.7D-01, 6.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.645089 1 Li pz 7 2.583844 1 Li px - 53 2.063057 4 H s 33 -2.037236 2 H s - 126 -2.013406 7 Li pz 66 1.968292 5 Li px - 146 1.926209 7 Li dzz 83 -1.892311 5 Li dxx - 73 -1.815958 5 Li s 131 1.749675 7 Li s + 14 5.271506 1 Li s 102 -3.167843 6 Li s + 96 1.548752 6 Li py 53 1.378302 4 H s + 33 1.304832 2 H s 92 -1.066793 6 Li py + 73 -1.053853 5 Li s 94 -1.039241 6 Li s + 100 -0.995872 6 Li py 131 -0.944940 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.179717D-01 - MO Center= -7.5D-01, -1.6D+00, -7.4D-01, r^2= 8.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.154046D-01 + MO Center= -4.2D-01, -1.5D+00, -4.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.891770 1 Li s 73 -3.153663 5 Li s - 131 -3.159304 7 Li s 26 -2.263969 1 Li dxz - 6 -1.596802 1 Li s 102 -1.312286 6 Li s - 8 -1.112953 1 Li py 10 -1.064913 1 Li s - 4 0.946121 1 Li py 114 0.904606 6 Li dxz + 14 9.068841 1 Li s 26 -3.532256 1 Li dxz + 73 -3.249863 5 Li s 131 -3.236348 7 Li s + 6 -2.745257 1 Li s 10 -2.701206 1 Li s + 102 -2.317889 6 Li s 114 1.697130 6 Li dxz + 7 -1.667404 1 Li px 95 -1.666048 6 Li px - Vector 92 Occ=0.000000D+00 E= 4.237988D-01 - MO Center= -2.6D-01, -1.6D+00, -2.7D-01, r^2= 9.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.263442D-01 + MO Center= -5.0D-01, -1.7D+00, -5.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.869493 1 Li dxz 7 3.104024 1 Li px - 9 3.011744 1 Li pz 95 2.933249 6 Li px - 97 2.885514 6 Li pz 114 -2.643243 6 Li dxz - 112 -2.210184 6 Li dxx 117 -2.170364 6 Li dzz - 6 1.437291 1 Li s 8 -1.078957 1 Li py + 14 5.536155 1 Li s 7 2.791270 1 Li px + 26 2.790279 1 Li dxz 9 2.708351 1 Li pz + 95 2.364730 6 Li px 97 2.311030 6 Li pz + 114 -2.213632 6 Li dxz 73 -1.996030 5 Li s + 131 -1.981040 7 Li s 112 -1.638950 6 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.490976D-01 - MO Center= -1.8D-01, -1.3D+00, -4.5D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.392452D-01 + MO Center= -2.3D-02, -9.9D-01, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.908282 2 H s 52 3.568233 4 H s - 33 3.154668 2 H s 68 -3.054542 5 Li pz - 14 -3.012154 1 Li s 53 2.927429 4 H s - 95 2.660870 6 Li px 88 -2.516334 5 Li dzz - 112 -2.415826 6 Li dxx 124 -2.404828 7 Li px + 32 4.164852 2 H s 52 -3.972631 4 H s + 9 -3.629622 1 Li pz 7 3.526298 1 Li px + 95 2.200792 6 Li px 97 -2.178947 6 Li pz + 13 1.745351 1 Li pz 11 -1.700282 1 Li px + 69 1.671495 5 Li s 127 -1.656005 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.495039D-01 - MO Center= -2.4D-01, -1.2D+00, 2.0D-02, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.463654D-01 + MO Center= -2.9D-01, -1.1D+00, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.470177 4 H s 7 -4.118092 1 Li px - 9 4.024800 1 Li pz 97 2.946792 6 Li pz - 32 -2.780316 2 H s 69 -2.255369 5 Li s - 146 -2.172741 7 Li dzz 123 1.991562 7 Li s - 126 1.995226 7 Li pz 127 1.992970 7 Li s + 14 5.162574 1 Li s 52 -4.835938 4 H s + 32 -4.646346 2 H s 102 -2.792365 6 Li s + 68 2.213622 5 Li pz 124 2.220935 7 Li px + 117 2.138047 6 Li dzz 112 2.087242 6 Li dxx + 97 -2.046151 6 Li pz 95 -1.978858 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.677838D-01 - MO Center= -3.9D-01, -3.1D-01, -3.8D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.655453D-01 + MO Center= -2.2D-01, 1.6D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.860050 1 Li dxx 29 3.874555 1 Li dzz - 6 -2.656205 1 Li s 7 2.382914 1 Li px - 9 2.372550 1 Li pz 10 -2.306793 1 Li s - 32 -2.279309 2 H s 52 -2.289628 4 H s - 27 2.173849 1 Li dyy 98 1.986663 6 Li s + 24 3.432804 1 Li dxx 29 3.432267 1 Li dzz + 14 -2.694469 1 Li s 98 2.375709 6 Li s + 6 -2.355135 1 Li s 7 2.286234 1 Li px + 9 2.253045 1 Li pz 10 -2.179440 1 Li s + 27 2.105770 1 Li dyy 8 1.870162 1 Li py - Vector 96 Occ=0.000000D+00 E= 4.680481D-01 - MO Center= 4.8D-01, 3.4D+00, 5.0D-01, r^2= 4.4D+00 + Vector 96 Occ=0.000000D+00 E= 4.688770D-01 + MO Center= 3.6D-01, 2.7D+00, 3.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.071457 7 Li s 69 1.040682 5 Li s - 9 0.978920 1 Li pz 7 -0.929744 1 Li px - 131 0.871477 7 Li s 73 -0.859388 5 Li s - 32 -0.818395 2 H s 52 0.814463 4 H s - 97 0.559518 6 Li pz 95 -0.517745 6 Li px + 131 2.357592 7 Li s 73 -2.309762 5 Li s + 32 -2.126175 2 H s 52 2.093529 4 H s + 69 1.712872 5 Li s 127 -1.719556 7 Li s + 9 1.133244 1 Li pz 53 -1.077260 4 H s + 7 -1.049446 1 Li px 33 1.043248 2 H s - Vector 97 Occ=0.000000D+00 E= 4.893432D-01 - MO Center= -1.8D-01, -1.3D+00, -1.9D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.833103D-01 + MO Center= 9.8D-03, -9.7D-01, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.516273 2 H s 52 -4.524378 4 H s - 68 1.980695 5 Li pz 124 -1.963022 7 Li px - 73 -1.785323 5 Li s 88 1.779666 5 Li dzz - 131 1.785980 7 Li s 141 -1.768511 7 Li dxx - 65 -1.173647 5 Li s 123 1.165471 7 Li s + 32 3.633918 2 H s 52 -3.570315 4 H s + 124 -1.917677 7 Li px 68 1.904066 5 Li pz + 33 -1.775896 2 H s 53 1.782675 4 H s + 141 -1.664471 7 Li dxx 88 1.650880 5 Li dzz + 65 -1.216461 5 Li s 123 1.222446 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.070270D-01 - MO Center= 3.2D-01, 2.0D+00, 3.4D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.077000D-01 + MO Center= 1.8D-01, 1.5D+00, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.282523 6 Li s 33 -2.338192 2 H s - 53 -2.328600 4 H s 102 -2.333718 6 Li s - 29 -1.961158 1 Li dzz 24 -1.943989 1 Li dxx - 32 1.946954 2 H s 52 1.932889 4 H s - 73 1.458408 5 Li s 131 1.396976 7 Li s + 98 3.957309 6 Li s 102 -3.493090 6 Li s + 33 -3.114872 2 H s 53 -3.107177 4 H s + 29 -2.111156 1 Li dzz 24 -2.090505 1 Li dxx + 8 -1.966384 1 Li py 32 1.864091 2 H s + 52 1.844308 4 H s 73 1.607259 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.163652D-01 + MO Center= 3.5D-01, 2.4D+00, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.897772 6 Li s 14 -5.478384 1 Li s + 42 -3.301908 3 H s 149 3.026463 8 H s + 43 2.985286 3 H s 150 -2.894816 8 H s + 10 2.006124 1 Li s 32 -1.344278 2 H s + 52 -1.339342 4 H s 95 -1.196269 6 Li px + + Vector 100 Occ=0.000000D+00 E= 5.505044D-01 + MO Center= 2.4D-02, 9.1D-02, 2.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.884931 6 Li s 14 -4.121409 1 Li s + 98 3.079546 6 Li s 33 -2.751046 2 H s + 53 -2.750259 4 H s 10 -2.638224 1 Li s + 26 2.568983 1 Li dxz 95 2.419324 6 Li px + 97 2.381059 6 Li pz 149 2.052424 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.769365D-01 + MO Center= 7.5D-02, -1.0D+00, 3.6D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.916140 6 Li s 102 3.275880 6 Li s + 131 -2.845625 7 Li s 73 -2.741608 5 Li s + 14 2.677198 1 Li s 53 2.618706 4 H s + 6 2.603704 1 Li s 33 2.483440 2 H s + 98 -2.355898 6 Li s 24 -1.956727 1 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.787452D-01 + MO Center= -5.3D-01, -1.3D+00, -5.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.022465 1 Li pz 7 2.933126 1 Li px + 33 2.284705 2 H s 65 -2.168960 5 Li s + 53 -2.142834 4 H s 123 2.140809 7 Li s + 32 -2.056805 2 H s 73 -1.987053 5 Li s + 52 1.935803 4 H s 131 1.825607 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.182694D-01 + MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.013019 4 H s 32 2.963462 2 H s + 65 1.202342 5 Li s 69 -1.177346 5 Li s + 123 -1.173817 7 Li s 127 1.179374 7 Li s + 73 1.104731 5 Li s 131 -1.109860 7 Li s + 97 -0.916414 6 Li pz 95 0.865910 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.290888D-01 + MO Center= 9.7D-02, -1.0D+00, 1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.641375 6 Li s 32 -2.039966 2 H s + 52 -1.945740 4 H s 14 1.407031 1 Li s + 123 1.311338 7 Li s 98 -1.265383 6 Li s + 65 1.255346 5 Li s 95 -1.102561 6 Li px + 97 -1.064775 6 Li pz 10 0.851966 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.740130D-01 + MO Center= -9.4D-02, -1.3D+00, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.457945 2 H s 52 -2.418428 4 H s + 9 -2.310658 1 Li pz 7 2.280311 1 Li px + 24 1.241762 1 Li dxx 29 -1.232316 1 Li dzz + 25 1.017722 1 Li dxy 28 -1.021076 1 Li dyz + 65 -0.975750 5 Li s 123 0.946174 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.039066D-01 + MO Center= 2.5D-01, 2.2D+00, 5.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.503277 1 Li s 102 -1.286066 6 Li s + 6 -1.100031 1 Li s 94 0.939154 6 Li s + 9 -0.892038 1 Li pz 32 0.681852 2 H s + 148 0.623227 8 H s 41 0.604038 3 H s + 95 -0.589452 6 Li px 7 -0.557826 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.040504D-01 + MO Center= 1.0D-01, -1.1D+00, -1.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.840787 4 H s 32 1.722018 2 H s + 7 1.266076 1 Li px 9 -1.080402 1 Li pz + 65 1.056969 5 Li s 127 -1.045806 7 Li s + 69 1.034425 5 Li s 123 -0.998850 7 Li s + 131 0.888705 7 Li s 24 0.864487 1 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.227731D-01 + MO Center= 9.5D-02, 3.9D-01, 7.6D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.794037 4 H s 32 1.763186 2 H s + 65 -1.252555 5 Li s 6 -1.239071 1 Li s + 123 -1.230538 7 Li s 33 -1.020886 2 H s + 53 -1.019033 4 H s 98 0.775766 6 Li s + 102 -0.662548 6 Li s 27 0.624678 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.300619D-01 + MO Center= 5.3D-01, 3.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.841991 3 H px 49 -0.841217 3 H pz + 154 -0.833158 8 H px 156 0.831902 8 H pz + 131 -0.726408 7 Li s 73 0.716602 5 Li s + 7 0.268459 1 Li px 9 -0.268556 1 Li pz + 32 0.184055 2 H s 52 -0.174854 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.387101D-01 + MO Center= 4.3D-01, 2.7D+00, 4.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.892630 6 Li s 10 -1.290613 1 Li s + 102 -1.110915 6 Li s 48 -1.087072 3 H py + 155 1.084221 8 H py 14 1.037474 1 Li s + 52 0.736160 4 H s 65 -0.711025 5 Li s + 32 0.705065 2 H s 123 -0.700042 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.728135D-01 + MO Center= 2.2D-02, -8.1D-01, 2.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.658551 2 H s 53 1.645227 4 H s + 94 1.569147 6 Li s 32 -1.260986 2 H s + 52 -1.248113 4 H s 65 -0.975446 5 Li s + 123 -0.975704 7 Li s 115 -0.903809 6 Li dyy + 6 0.894981 1 Li s 98 -0.698664 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.076479D+00 + MO Center= -7.9D-01, -3.0D-01, -6.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.634321 7 Li dzz 77 0.628457 5 Li dxx + 136 0.568989 7 Li dxy 81 -0.550763 5 Li dyz + 137 -0.511044 7 Li dxz 138 0.494869 7 Li dyy + 80 -0.479088 5 Li dyy 79 0.472360 5 Li dxz + 32 -0.452596 2 H s 52 0.446006 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.084674D+00 + MO Center= -9.1D-01, -3.0D-01, -5.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.126709 7 Li dyz 78 -1.021887 5 Li dxy + 137 0.836279 7 Li dxz 79 -0.792834 5 Li dxz + 33 -0.636465 2 H s 53 0.598643 4 H s + 145 -0.580048 7 Li dyz 84 0.523344 5 Li dxy + 143 -0.395043 7 Li dxz 85 0.371753 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.086058D+00 + MO Center= -5.9D-01, -3.2D-01, -8.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.209082 1 Li s 14 -0.929134 1 Li s + 10 -0.894824 1 Li s 98 0.838017 6 Li s + 78 0.763769 5 Li dxy 79 0.695796 5 Li dxz + 139 0.674965 7 Li dyz 137 0.621551 7 Li dxz + 73 0.617015 5 Li s 131 0.590271 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.090196D+00 + MO Center= -6.5D-01, -3.5D-01, -7.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.240856 1 Li s 6 -1.398772 1 Li s + 73 -1.158960 5 Li s 131 -1.156597 7 Li s + 78 -1.125284 5 Li dxy 139 -1.083869 7 Li dyz + 98 -0.785130 6 Li s 102 -0.728367 6 Li s + 10 0.688391 1 Li s 53 0.639310 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.118388D+00 + MO Center= -6.7D-01, -3.6D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.090624 4 H s 33 1.076609 2 H s + 52 -1.075888 4 H s 32 1.047865 2 H s + 97 -0.754727 6 Li pz 95 0.721153 6 Li px + 82 0.678856 5 Li dzz 135 -0.643633 7 Li dxx + 86 0.577414 5 Li dyy 144 -0.568178 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.121421D+00 + MO Center= -7.0D-01, -4.3D-01, -5.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.499192 1 Li s 98 -2.279088 6 Li s + 10 1.899429 1 Li s 123 -1.346506 7 Li s + 33 1.339741 2 H s 27 -1.318048 1 Li dyy + 53 1.169114 4 H s 65 -1.144755 5 Li s + 32 0.905453 2 H s 24 -0.889933 1 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.124484D+00 + MO Center= -1.9D-02, -7.6D-01, -5.2D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.717820 5 Li s 123 -2.582593 7 Li s + 53 -1.641728 4 H s 73 -1.538444 5 Li s + 33 1.530320 2 H s 131 1.523864 7 Li s + 69 1.000312 5 Li s 52 -0.983898 4 H s + 83 -0.939815 5 Li dxx 32 0.931374 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.130596D+00 + MO Center= 9.5D-02, -9.5D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.409276 1 Li s 94 -2.816296 6 Li s + 123 -2.492864 7 Li s 65 -2.453502 5 Li s + 98 -2.065879 6 Li s 10 1.657607 1 Li s + 33 1.363748 2 H s 53 1.353792 4 H s + 115 1.271093 6 Li dyy 27 -0.967824 1 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.143898D+00 + MO Center= 1.8D-01, -9.2D-01, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.789238 1 Li s 6 2.521965 1 Li s + 33 -1.968755 2 H s 53 -1.973998 4 H s + 14 -1.360812 1 Li s 94 1.192146 6 Li s + 131 1.132379 7 Li s 73 1.104062 5 Li s + 102 -1.069382 6 Li s 52 -1.025663 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.151113D+00 + MO Center= -7.4D-01, -3.9D-01, -7.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -1.266669 5 Li s 131 1.239954 7 Li s + 65 1.167083 5 Li s 123 -1.166613 7 Li s + 7 -1.025545 1 Li px 9 1.027389 1 Li pz + 69 0.981921 5 Li s 127 -0.971745 7 Li s + 85 -0.915516 5 Li dxz 79 0.900171 5 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.158970D+00 + MO Center= 5.0D-01, -1.2D+00, 4.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.358569 1 Li s 14 -1.784377 1 Li s + 10 1.424043 1 Li s 107 0.965918 6 Li dxy + 108 0.958667 6 Li dxz 110 0.945752 6 Li dyz + 98 0.930817 6 Li s 27 -0.827339 1 Li dyy + 33 -0.735517 2 H s 53 -0.735029 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.166355D+00 + MO Center= -4.4D-01, -1.4D+00, -4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.942240 6 Li s 117 -0.988632 6 Li dzz + 108 0.977227 6 Li dxz 112 -0.967469 6 Li dxx + 114 -0.774202 6 Li dxz 21 -0.726546 1 Li dyy + 22 -0.730010 1 Li dyz 19 -0.716128 1 Li dxy + 6 0.655484 1 Li s 20 0.600825 1 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.167506D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.408085 6 Li dyz 107 1.372376 6 Li dxy + 33 1.302539 2 H s 53 -1.256304 4 H s + 32 1.121325 2 H s 73 -1.023638 5 Li s + 52 -1.017397 4 H s 131 1.007061 7 Li s + 116 0.805570 6 Li dyz 69 0.794140 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.194778D+00 + MO Center= 2.3D-01, -1.3D+00, 2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.712437 6 Li s 6 -2.450909 1 Li s + 65 -2.163306 5 Li s 123 -2.144744 7 Li s + 102 -1.648442 6 Li s 14 1.538036 1 Li s + 98 1.544020 6 Li s 108 -1.209126 6 Li dxz + 114 1.196968 6 Li dxz 115 -1.136264 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.200549D+00 + MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.105834 6 Li s 10 -2.222300 1 Li s + 6 -1.918264 1 Li s 115 -1.320577 6 Li dyy + 123 -1.187866 7 Li s 65 -1.178862 5 Li s + 117 -1.106428 6 Li dzz 112 -1.098748 6 Li dxx + 26 -1.036309 1 Li dxz 27 0.973881 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.251847D+00 + MO Center= -8.4D-01, -1.5D+00, -8.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.890310 5 Li s 123 -1.893963 7 Li s + 52 1.389362 4 H s 32 -1.380337 2 H s + 9 1.228584 1 Li pz 7 -1.204231 1 Li px + 28 1.074119 1 Li dyz 131 1.065277 7 Li s + 25 -1.055841 1 Li dxy 73 -1.057615 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.258306D+00 + MO Center= -7.3D-01, -1.3D+00, -7.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.690737 6 Li s 65 -3.089072 5 Li s + 123 -2.971189 7 Li s 6 -1.934219 1 Li s + 14 -1.593462 1 Li s 20 1.407409 1 Li dxz + 88 1.248814 5 Li dzz 26 -1.227405 1 Li dxz + 141 1.206453 7 Li dxx 83 1.113572 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.276144D+00 + MO Center= -8.5D-01, -1.4D+00, -8.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.902993 5 Li s 123 -3.922028 7 Li s + 28 1.465250 1 Li dyz 25 -1.447910 1 Li dxy + 131 1.315285 7 Li s 73 -1.301851 5 Li s + 9 1.262965 1 Li pz 7 -1.243954 1 Li px + 22 -1.219230 1 Li dyz 19 1.203573 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.320019D+00 + MO Center= 4.4D-01, 3.0D+00, 4.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.810517 3 H s 148 -5.813060 8 H s + 47 2.621426 3 H px 49 2.618261 3 H pz + 154 2.620791 8 H px 156 2.617855 8 H pz + 102 -1.747410 6 Li s 65 -1.512726 5 Li s + 123 -1.519852 7 Li s 14 1.205925 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.343901D+00 + MO Center= 4.4D-02, -6.7D-01, 7.7D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.809702 3 H s 148 -1.800318 8 H s + 14 1.056993 1 Li s 65 0.959148 5 Li s + 123 0.920340 7 Li s 98 -0.895585 6 Li s + 26 -0.855919 1 Li dxz 47 0.816690 3 H px + 154 0.820543 8 H px 49 0.815914 3 H pz + + Vector 132 Occ=0.000000D+00 E= 1.402188D+00 + MO Center= 1.2D-01, -1.0D+00, 1.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.360015 7 Li s 65 6.312626 5 Li s + 146 2.397720 7 Li dzz 83 -2.377014 5 Li dxx + 144 2.273817 7 Li dyy 86 -2.258936 5 Li dyy + 141 2.180048 7 Li dxx 88 -2.168350 5 Li dzz + 135 1.419988 7 Li dxx 82 -1.407567 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.449372D+00 + MO Center= -6.5D-01, -5.7D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.882965 7 Li s 65 13.577019 5 Li s + 6 8.296453 1 Li s 94 6.169941 6 Li s + 141 -4.881917 7 Li dxx 88 -4.784219 5 Li dzz + 144 -4.636930 7 Li dyy 146 -4.658877 7 Li dzz + 83 -4.556378 5 Li dxx 86 -4.540751 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.458289D+00 + MO Center= -5.7D-01, -4.2D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.261202 5 Li s 123 -14.013482 7 Li s + 88 -4.865765 5 Li dzz 141 4.777677 7 Li dxx + 83 -4.660988 5 Li dxx 86 -4.649054 5 Li dyy + 144 4.562865 7 Li dyy 146 4.579038 7 Li dzz + 77 -2.542611 5 Li dxx 140 2.497881 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.518995D+00 + MO Center= 6.1D-01, -1.2D+00, 5.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.847277 6 Li s 112 -6.965524 6 Li dxx + 117 -6.955231 6 Li dzz 6 6.794010 1 Li s + 65 -6.543173 5 Li s 115 -6.454941 6 Li dyy + 123 -6.470902 7 Li s 109 -3.592072 6 Li dyy + 90 -3.472995 6 Li s 106 -3.207803 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.569994D+00 + MO Center= -5.8D-01, -1.5D+00, -5.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.563258 1 Li s 94 -8.675883 6 Li s + 24 -7.401407 1 Li dxx 29 -7.403870 1 Li dzz + 27 -6.747833 1 Li dyy 65 -4.245965 5 Li s + 123 -4.230071 7 Li s 21 -3.695686 1 Li dyy + 2 -3.608876 1 Li s 112 3.533042 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.251038D+00 + MO Center= 5.5D-01, 3.4D+00, 5.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.863821 1 Li s 148 1.511558 8 H s + 102 -1.436053 6 Li s 41 1.378586 3 H s + 73 -1.318730 5 Li s 131 -1.324064 7 Li s + 147 -1.145045 8 H s 40 -1.098702 3 H s + 149 -1.084168 8 H s 42 -1.072001 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.358807D+00 + MO Center= 5.0D-01, 2.9D+00, 5.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.467918 8 H s 41 3.401229 3 H s + 102 3.346204 6 Li s 14 -2.149579 1 Li s + 149 1.935978 8 H s 42 -1.882940 3 H s + 150 -1.535574 8 H s 43 1.470375 3 H s + 147 1.057962 8 H s 52 1.033687 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.362792D+00 + MO Center= 1.8D-01, -6.6D-01, 1.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.875845 4 H s 32 2.844076 2 H s + 51 -1.876041 4 H s 31 -1.853853 2 H s + 53 -1.645274 4 H s 33 -1.626410 2 H s + 102 -1.555925 6 Li s 41 -1.452611 3 H s + 98 1.208932 6 Li s 50 1.095338 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.386576D+00 + MO Center= 1.4D-01, -1.3D+00, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.264131 2 H s 52 -3.215377 4 H s + 31 -2.018750 2 H s 51 1.990785 4 H s + 33 -1.290949 2 H s 53 1.276737 4 H s + 30 1.175066 2 H s 50 -1.159149 4 H s + 95 0.691026 6 Li px 97 -0.689800 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.199682D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.550186 3 H s 148 0.548505 8 H s + 44 0.523987 3 H px 46 0.523314 3 H pz + 151 -0.524252 8 H px 153 -0.523687 8 H pz + 14 0.416922 1 Li s 47 -0.388959 3 H px + 49 -0.388492 3 H pz 154 0.389497 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.545739D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597470 8 H px 153 -0.597916 8 H pz + 44 0.589550 3 H px 46 -0.590150 3 H pz + 127 -0.406998 7 Li s 69 0.399307 5 Li s + 156 0.290571 8 H pz 47 -0.288979 3 H px + 49 0.289321 3 H pz 154 -0.290409 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.569897D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962091 6 Li s 45 -0.849540 3 H py + 152 -0.835703 8 H py 33 -0.523044 2 H s + 53 -0.524385 4 H s 48 0.427403 3 H py + 155 0.419276 8 H py 94 0.403278 6 Li s + 14 -0.400661 1 Li s 102 -0.348925 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.720073D+00 + MO Center= 1.5D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.924277 2 H s 52 -0.926142 4 H s + 35 -0.841466 2 H py 55 0.843722 4 H py + 38 0.554494 2 H py 58 -0.555793 4 H py + 97 -0.313712 6 Li pz 95 0.306550 6 Li px + 68 0.294185 5 Li pz 124 -0.291984 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.741797D+00 + MO Center= 1.4D-01, -1.3D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.863928 2 H py 55 -0.858721 4 H py + 32 0.792625 2 H s 52 0.781213 4 H s + 38 0.581798 2 H py 58 0.578078 4 H py + 94 -0.424864 6 Li s 95 0.421008 6 Li px + 97 0.411693 6 Li pz 68 -0.370821 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813151D+00 + MO Center= 1.7D-01, -6.7D-01, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.322085 1 Li s 14 -0.905259 1 Li s + 54 -0.802890 4 H px 36 -0.790534 2 H pz + 10 -0.666138 1 Li s 52 -0.605813 4 H s + 57 0.605524 4 H px 39 0.596090 2 H pz + 32 -0.591378 2 H s 65 0.545833 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.816036D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.643870 3 H px 46 -0.644106 3 H pz + 151 -0.635181 8 H px 153 0.635485 8 H pz + 47 -0.466607 3 H px 49 0.466796 3 H pz + 154 0.460708 8 H px 156 -0.460917 8 H pz + 131 0.248989 7 Li s 73 -0.245569 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.823252D+00 + MO Center= 4.8D-01, 2.8D+00, 4.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.841236 3 H py 152 -0.842222 8 H py + 6 -0.717220 1 Li s 48 -0.616771 3 H py + 155 0.617285 8 H py 14 0.593972 1 Li s + 98 0.541082 6 Li s 52 0.359946 4 H s + 32 0.352665 2 H s 102 -0.351304 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.835134D+00 + MO Center= 1.2D-01, -1.3D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.081647 2 H s 52 -1.077898 4 H s + 36 0.900362 2 H pz 9 -0.887596 1 Li pz + 54 -0.892000 4 H px 7 0.867686 1 Li px + 39 -0.699765 2 H pz 57 0.693351 4 H px + 13 0.433362 1 Li pz 11 -0.423279 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.953455D+00 + MO Center= 3.9D-01, -1.3D+00, -4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.122793 6 Li s 56 0.911392 4 H pz + 65 -0.900625 5 Li s 59 -0.795137 4 H pz + 34 0.726890 2 H px 123 -0.676289 7 Li s + 37 -0.633694 2 H px 115 -0.588449 6 Li dyy + 14 0.546288 1 Li s 6 0.526637 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.957487D+00 + MO Center= -1.0D-01, -1.3D+00, 3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.192711 7 Li s 65 -1.025755 5 Li s + 34 -0.968258 2 H px 37 0.850620 2 H px + 56 0.797428 4 H pz 59 -0.700371 4 H pz + 73 0.321699 5 Li s 131 -0.303317 7 Li s + 95 0.287991 6 Li px 144 -0.278195 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.286711D+00 + MO Center= -3.5D-01, -7.4D-01, -3.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.756506 5 Li s 123 2.759590 7 Li s + 94 2.526166 6 Li s 6 -1.728171 1 Li s + 60 -0.909744 5 Li s 118 -0.910854 7 Li s + 89 -0.772215 6 Li s 61 0.698600 5 Li s + 83 -0.698978 5 Li dxx 86 -0.700458 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317448D+00 + MO Center= -7.2D-01, -3.3D-01, -7.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.306023 5 Li s 123 -3.305354 7 Li s + 60 -1.137863 5 Li s 118 1.137575 7 Li s + 73 1.091807 5 Li s 131 -1.089405 7 Li s + 61 0.890420 5 Li s 119 -0.890143 7 Li s + 86 -0.864915 5 Li dyy 88 -0.865820 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368204D+00 + MO Center= -3.0D-01, -1.1D+00, -3.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.647992 1 Li s 94 -1.801278 6 Li s + 65 1.691862 5 Li s 123 1.682701 7 Li s + 14 1.316982 1 Li s 102 -1.066318 6 Li s + 1 -0.966602 1 Li s 89 0.841323 6 Li s + 2 0.781491 1 Li s 90 -0.751928 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.400072D+00 + MO Center= 6.0D-02, -1.5D+00, 5.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.276111 1 Li s 94 2.976022 6 Li s + 1 -1.125802 1 Li s 89 -1.109018 6 Li s + 14 1.072401 1 Li s 90 0.907030 6 Li s + 2 0.885439 1 Li s 24 -0.861806 1 Li dxx + 29 -0.861171 1 Li dzz 27 -0.852228 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.991475D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.543093 3 H s 148 -1.545201 8 H s + 102 -1.190623 6 Li s 47 0.922682 3 H px + 49 0.921599 3 H pz 154 0.922699 8 H px + 156 0.921597 8 H pz 44 -0.813661 3 H px + 46 -0.812701 3 H pz 151 -0.813588 8 H px alpha - beta orbital overlaps @@ -153692,82 +202970,6937 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.754 0.903 0.773 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.755 0.909 0.783 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.895 0.785 0.853 0.933 0.976 0.957 0.705 0.853 0.540 0.507 + overlap 0.889 0.773 0.857 0.931 0.975 0.945 0.697 0.848 0.578 0.590 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.682 0.742 0.855 0.727 0.613 0.825 0.836 0.927 0.888 0.853 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.611 0.752 0.896 0.764 0.671 0.803 0.821 0.947 0.733 0.713 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.874 0.881 0.870 0.896 0.891 0.914 0.919 0.865 0.887 0.973 + overlap 0.917 0.895 0.900 0.914 0.856 0.928 0.843 0.804 0.927 0.976 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 49 47 48 50 - overlap 0.952 0.857 0.870 0.657 0.731 0.857 0.722 0.865 0.752 0.892 + beta 41 44 46 42 45 43 47 49 51 48 + overlap 0.938 0.809 0.703 0.655 0.748 0.822 0.849 0.666 0.761 0.746 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 58 59 60 - overlap 0.871 0.886 0.925 0.910 0.929 0.959 0.924 0.968 0.979 0.951 + beta 53 50 52 54 55 56 58 57 59 60 + overlap 0.840 0.729 0.942 0.945 0.902 0.962 0.848 0.879 0.972 0.943 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.951 0.944 0.948 0.973 0.980 0.988 0.989 0.978 0.980 0.992 + overlap 0.966 0.937 0.966 0.955 0.968 0.990 0.974 0.933 0.934 0.979 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 79 80 - overlap 0.977 0.963 0.982 0.980 0.947 0.944 0.988 0.975 0.917 0.954 + beta 71 72 73 74 76 75 78 77 79 81 + overlap 0.991 0.959 0.987 0.972 0.942 0.961 0.960 0.971 0.884 0.977 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 84 88 86 89 90 - overlap 0.794 0.830 0.698 0.791 0.748 0.688 0.887 0.579 0.806 0.907 + beta 80 82 84 85 87 83 88 86 90 89 + overlap 0.969 0.852 0.963 0.826 0.754 0.701 0.910 0.746 0.985 0.881 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 96 95 97 98 99 100 - overlap 0.770 0.742 0.954 0.867 0.995 0.945 0.996 0.989 0.954 0.953 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.830 0.777 0.986 0.827 0.995 0.941 0.995 0.975 0.980 0.992 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.993 0.990 0.999 0.999 0.998 0.998 0.976 0.973 1.000 0.995 + overlap 0.993 0.996 0.999 0.999 0.996 0.984 0.985 0.970 1.000 0.971 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.996 0.925 0.799 0.895 0.649 0.578 0.554 0.581 0.908 0.840 + beta 111 113 115 112 114 122 118 120 119 116 + overlap 0.993 0.958 0.802 0.933 0.747 0.670 0.796 0.643 0.804 0.751 alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 124 121 122 126 125 127 128 129 130 - overlap 0.728 0.572 0.893 0.638 0.863 0.654 0.986 0.982 0.977 0.999 + beta 117 124 121 123 125 126 127 128 129 130 + overlap 0.544 0.825 0.821 0.644 0.668 0.758 0.999 0.990 0.998 0.987 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.981 0.960 0.980 0.937 0.973 1.000 0.997 0.997 1.000 + overlap 0.984 0.993 0.966 0.992 0.949 0.979 1.000 0.968 0.968 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 0.927 + beta 141 142 143 144 145 147 146 148 149 150 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 0.726 0.726 0.999 0.998 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.927 0.998 1.000 0.978 0.978 1.000 + overlap 0.997 0.997 1.000 0.976 0.976 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47122121 y = -1.23901894 z = -0.47096592 + + moments of inertia (a.u.) + ------------------ + 475.091578575726 -5.333618918727 141.340460004813 + -5.333618918727 604.730121440970 -4.438604378096 + 141.340460004813 -4.438604378096 469.690874259987 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.266088 4.126630 1.142852 -5.003394 + 1 0 1 0 -1.248152 6.017346 5.080202 -12.345700 + 1 0 0 1 0.258908 4.097528 1.156756 -4.995376 + + 2 2 0 0 1.874992 -78.125182 -57.839751 137.839924 + 2 1 1 0 -0.654580 -10.301844 -7.538253 17.185517 + 2 1 0 1 -13.029036 22.169241 25.637997 -60.836274 + 2 0 2 0 -11.311715 -84.186848 -77.087318 149.962451 + 2 0 1 1 -0.759328 -10.229838 -7.538010 17.008520 + 2 0 0 2 2.375358 -79.099065 -58.878269 140.352691 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.872543 -3.067163 -1.863065 -0.000293 0.000524 -0.000300 + 2 h -1.836194 -2.491941 2.376112 0.000766 -0.000128 0.000386 + 3 h 0.453124 6.613121 0.480413 -0.003920 -0.000145 -0.003919 + 4 h 2.365985 -2.469888 -1.891634 0.000468 -0.000097 0.000646 + 5 li 2.448078 -0.546617 -5.324020 -0.000854 0.000476 -0.000283 + 6 li 2.173965 -2.651710 2.131259 0.000481 -0.000479 0.000596 + 7 li -5.274579 -0.578394 2.530776 -0.000326 0.000513 -0.000803 + 8 h 1.588927 6.534661 1.614885 0.003678 -0.000663 0.003676 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.25 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -29.70658709 -5.0D-04 0.00392 0.00162 0.14852 0.27126 146.5 + + + Limiting step in negative mode 1 eval=-4.8D-04 grad=-1.1D-03 step= 9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 146.7 + Time prior to 1st pass: 146.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7067528909 -4.61D+01 2.24D-04 3.11D-05 146.9 + 1.13D-04 2.97D-05 + d= 0,ls=0.0,diis 2 -29.7067727142 -1.98D-05 4.12D-05 4.45D-06 147.1 + 2.88D-05 4.28D-06 + d= 0,ls=0.0,diis 3 -29.7067763451 -3.63D-06 1.39D-05 5.16D-07 147.3 + 8.99D-06 5.24D-07 + d= 0,ls=0.0,diis 4 -29.7067769022 -5.57D-07 1.06D-05 5.84D-08 147.6 + 2.67D-06 5.44D-08 + d= 0,ls=0.0,diis 5 -29.7067769580 -5.58D-08 8.82D-06 1.74D-08 147.8 + 1.17D-06 8.58D-09 + + + Total DFT energy = -29.706776958024 + One electron energy = -71.635159088396 + Coulomb energy = 31.333514178154 + Exchange-Corr. energy = -5.833317488613 + Nuclear repulsion energy = 16.428185440832 + + Numeric. integr. density = 15.000004502659 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782090D+00 + MO Center= -2.8D+00, -3.3D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587334 7 Li s 119 0.436017 7 Li s + 123 0.089252 7 Li s 131 -0.042721 7 Li s + 73 0.041266 5 Li s 141 -0.037167 7 Li dxx + 146 -0.036709 7 Li dzz 144 -0.035510 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781793D+00 + MO Center= 1.3D+00, -3.1D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587329 5 Li s 61 0.436026 5 Li s + 65 0.089071 5 Li s 73 -0.042881 5 Li s + 131 0.041449 7 Li s 88 -0.037193 5 Li dzz + 83 -0.036619 5 Li dxx 86 -0.035506 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773867D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587360 6 Li s 90 0.435457 6 Li s + 94 0.084708 6 Li s 112 -0.039528 6 Li dxx + 117 -0.039431 6 Li dzz 115 -0.035248 6 Li dyy + 102 -0.030466 6 Li s 73 0.026930 5 Li s + 131 0.026947 7 Li s 14 -0.026060 1 Li s + + Vector 4 Occ=1.000000D+00 E=-1.749353D+00 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588052 1 Li s 2 0.431620 1 Li s + 6 0.106847 1 Li s 14 -0.057687 1 Li s + 24 -0.047075 1 Li dxx 29 -0.047106 1 Li dzz + 27 -0.043155 1 Li dyy 10 0.039530 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.563913D-01 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247060 3 H s 148 0.246559 8 H s + 149 0.194235 8 H s 42 0.191633 3 H s + 40 0.181912 3 H s 147 0.182293 8 H s + 14 -0.164433 1 Li s 73 0.069592 5 Li s + 131 0.069632 7 Li s 10 -0.051219 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.901936D-01 + MO Center= 3.6D-02, -1.3D+00, 4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.256633 2 H s 52 0.253905 4 H s + 94 0.237722 6 Li s 6 0.197090 1 Li s + 31 0.167892 2 H s 51 0.166304 4 H s + 123 0.117455 7 Li s 65 0.116398 5 Li s + 30 0.112763 2 H s 50 0.111740 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.608017D-01 + MO Center= 5.5D-02, -1.3D+00, 2.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.309985 4 H s 32 0.308212 2 H s + 51 -0.188351 4 H s 31 0.187084 2 H s + 65 -0.163781 5 Li s 123 0.162568 7 Li s + 50 -0.123317 4 H s 30 0.122448 2 H s + 73 0.064768 5 Li s 131 -0.064962 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.675966D-01 + MO Center= -1.5D+00, -5.3D-01, -1.5D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.346653 1 Li s 102 -0.327288 6 Li s + 14 0.325581 1 Li s 123 0.229522 7 Li s + 65 0.228342 5 Li s 6 0.207245 1 Li s + 98 -0.198706 6 Li s 94 -0.151900 6 Li s + 66 -0.148887 5 Li px 126 -0.147555 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.439950D-01 + MO Center= -1.4D+00, -9.6D-02, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.520373 5 Li s 131 -0.520214 7 Li s + 123 -0.323790 7 Li s 65 0.321816 5 Li s + 127 -0.319286 7 Li s 69 0.316839 5 Li s + 124 0.155033 7 Li px 68 -0.151887 5 Li pz + 17 0.135296 1 Li pz 15 -0.133147 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.299949D-01 + MO Center= 6.8D-01, -3.5D-01, 6.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.712123 6 Li s 69 0.300508 5 Li s + 127 0.298647 7 Li s 94 0.268372 6 Li s + 6 -0.234272 1 Li s 73 -0.210185 5 Li s + 131 -0.208437 7 Li s 98 0.176861 6 Li s + 99 0.169849 6 Li px 101 0.170091 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.213233D-01 + MO Center= -2.1D-01, -2.3D+00, -2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.237601 1 Li s 73 -1.089550 5 Li s + 131 -1.079159 7 Li s 98 0.423151 6 Li s + 16 0.270239 1 Li py 10 0.234043 1 Li s + 33 -0.196918 2 H s 53 -0.195470 4 H s + 76 -0.194964 5 Li pz 132 -0.190983 7 Li px + + Vector 12 Occ=0.000000D+00 E=-1.148059D-01 + MO Center= 3.5D-01, -7.2D-01, 3.5D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.486899 6 Li s 14 -0.690767 1 Li s + 131 -0.415722 7 Li s 73 -0.409928 5 Li s + 99 0.277034 6 Li px 101 0.273774 6 Li pz + 94 0.252940 6 Li s 10 0.237107 1 Li s + 103 -0.198458 6 Li px 105 -0.194598 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.115953D-01 + MO Center= 2.5D-01, -2.3D-01, 2.2D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.010649 5 Li s 131 -2.013260 7 Li s + 17 0.639482 1 Li pz 15 -0.627262 1 Li px + 33 0.442063 2 H s 53 -0.442683 4 H s + 70 0.342973 5 Li px 130 -0.341251 7 Li pz + 76 0.309078 5 Li pz 132 -0.307693 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.391779D-02 + MO Center= -6.4D-01, -1.4D+00, -6.3D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.441537 7 Li py 71 0.438926 5 Li py + 73 0.216633 5 Li s 53 0.212094 4 H s + 33 -0.209361 2 H s 131 -0.203636 7 Li s + 15 -0.197196 1 Li px 17 0.196877 1 Li pz + 133 -0.194928 7 Li py 75 0.192703 5 Li py + + Vector 15 Occ=0.000000D+00 E=-9.227548D-02 + MO Center= 6.3D-01, -5.4D-01, 6.2D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.529006 6 Li s 14 2.355672 1 Li s + 150 -0.639116 8 H s 43 0.633957 3 H s + 100 -0.587978 6 Li py 104 -0.501621 6 Li py + 15 0.425851 1 Li px 17 0.418105 1 Li pz + 103 0.398531 6 Li px 105 0.390448 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.226492D-02 + MO Center= -1.1D-01, 1.9D-01, -1.0D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.611092 6 Li s 14 -0.549088 1 Li s + 131 -0.418623 7 Li s 73 -0.414172 5 Li s + 10 -0.408886 1 Li s 150 -0.357206 8 H s + 12 0.350839 1 Li py 16 0.336351 1 Li py + 53 0.335351 4 H s 33 0.333493 2 H s + + Vector 17 Occ=0.000000D+00 E=-7.890698D-02 + MO Center= -4.0D-01, -3.4D-01, -3.8D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.873190 2 H s 53 0.855174 4 H s + 127 -0.814139 7 Li s 69 -0.803454 5 Li s + 73 0.646383 5 Li s 131 0.646065 7 Li s + 14 -0.632384 1 Li s 128 -0.564432 7 Li px + 16 -0.552391 1 Li py 72 -0.551063 5 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.523992D-02 + MO Center= 7.6D-01, -9.3D-01, 7.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.423926 4 H s 33 1.414976 2 H s + 101 -0.773871 6 Li pz 99 0.761531 6 Li px + 105 -0.623793 6 Li pz 103 0.606634 6 Li px + 72 0.538782 5 Li pz 128 -0.525421 7 Li px + 69 0.466063 5 Li s 127 -0.453047 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.170853D-02 + MO Center= -8.3D-01, -1.6D+00, -8.1D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.083624 1 Li s 102 -6.206535 6 Li s + 73 -2.256029 5 Li s 131 -2.257513 7 Li s + 98 0.899402 6 Li s 103 0.901020 6 Li px + 105 0.888093 6 Li pz 16 0.792719 1 Li py + 15 0.760169 1 Li px 10 -0.749365 1 Li s + + Vector 20 Occ=0.000000D+00 E=-7.017991D-02 + MO Center= -1.3D+00, 2.5D-01, -1.3D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.125298 1 Li s 131 -4.701886 7 Li s + 73 -4.655746 5 Li s 102 3.276716 6 Li s + 43 -0.918138 3 H s 76 -0.889113 5 Li pz + 104 0.882397 6 Li py 132 -0.884724 7 Li px + 150 0.837537 8 H s 98 0.758667 6 Li s + + Vector 21 Occ=0.000000D+00 E=-6.638098D-02 + MO Center= 4.3D-01, -1.8D+00, 4.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.918852 6 Li s 98 -0.868459 6 Li s + 150 0.733547 8 H s 104 0.650445 6 Li py + 13 0.630262 1 Li pz 11 0.622210 1 Li px + 43 -0.609934 3 H s 76 -0.584445 5 Li pz + 132 -0.572139 7 Li px 73 -0.557086 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.533411D-02 + MO Center= -2.4D+00, 1.2D+00, -2.4D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.488764 5 Li s 131 -2.435454 7 Li s + 69 -1.432989 5 Li s 127 1.419293 7 Li s + 74 -0.806293 5 Li px 134 0.778892 7 Li pz + 33 -0.324549 2 H s 53 0.323397 4 H s + 129 -0.279940 7 Li py 72 -0.272177 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.314064D-02 + MO Center= 1.6D-01, 6.9D-01, 2.1D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.312806 6 Li pz 103 1.290580 6 Li px + 73 -1.191696 5 Li s 17 1.134123 1 Li pz + 15 -1.122888 1 Li px 76 -1.086897 5 Li pz + 132 1.075953 7 Li px 131 1.069598 7 Li s + 134 0.799497 7 Li pz 13 0.794779 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.987612D-02 + MO Center= -9.4D-01, 8.0D-01, -9.8D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.059083 1 Li s 73 -6.829000 5 Li s + 131 -6.833077 7 Li s 10 3.902815 1 Li s + 76 -1.849168 5 Li pz 132 -1.846493 7 Li px + 102 1.644424 6 Li s 134 1.561142 7 Li pz + 74 1.543797 5 Li px 69 -1.442444 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.761824D-02 + MO Center= -4.4D-02, -1.6D+00, -5.3D-02, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.578884 1 Li s 73 -8.430569 5 Li s + 131 -8.445943 7 Li s 102 6.161625 6 Li s + 16 2.006952 1 Li py 134 1.677209 7 Li pz + 74 1.656301 5 Li px 15 -1.647282 1 Li px + 17 -1.602032 1 Li pz 76 -1.131820 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.499784D-02 + MO Center= 2.0D-01, -5.1D-01, 2.2D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.633321 6 Li s 14 -12.290476 1 Li s + 131 -4.617007 7 Li s 73 -4.489000 5 Li s + 103 -3.972867 6 Li px 105 -3.938725 6 Li pz + 15 -3.351835 1 Li px 17 -3.201190 1 Li pz + 10 -3.166959 1 Li s 98 2.607902 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.320503D-02 + MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.695694 5 Li s 131 -5.479728 7 Li s + 17 5.233007 1 Li pz 15 -5.072764 1 Li px + 103 1.661985 6 Li px 105 -1.593186 6 Li pz + 74 -0.917892 5 Li px 134 0.880729 7 Li pz + 72 -0.723820 5 Li pz 128 0.724504 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.896703D-02 + MO Center= -1.3D-01, -1.4D+00, -1.2D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.127389 1 Li pz 15 3.037572 1 Li px + 73 -2.740735 5 Li s 131 2.735956 7 Li s + 133 -1.556570 7 Li py 75 1.525397 5 Li py + 76 0.911815 5 Li pz 132 -0.882378 7 Li px + 103 -0.677325 6 Li px 105 0.656568 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.748517D-02 + MO Center= -1.0D-01, -1.2D+00, -1.1D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.557092 6 Li s 73 -4.938986 5 Li s + 131 -4.794567 7 Li s 14 2.183299 1 Li s + 132 -1.758856 7 Li px 76 -1.736111 5 Li pz + 98 1.299958 6 Li s 103 -1.178887 6 Li px + 105 -1.146310 6 Li pz 104 -1.059753 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.443618D-02 + MO Center= -8.5D-01, -2.3D+00, -8.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.273550 1 Li s 102 -9.896877 6 Li s + 73 -8.313797 5 Li s 131 -8.269640 7 Li s + 16 5.248515 1 Li py 15 3.510273 1 Li px + 17 3.486112 1 Li pz 10 1.705114 1 Li s + 76 -1.653614 5 Li pz 103 1.628022 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.734752D-02 + MO Center= -4.8D-01, -1.4D+00, -5.0D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 37.493753 5 Li s 131 -37.362697 7 Li s + 17 14.596321 1 Li pz 15 -14.401501 1 Li px + 134 5.822429 7 Li pz 74 -5.761439 5 Li px + 75 -4.929289 5 Li py 133 4.870446 7 Li py + 76 3.914538 5 Li pz 132 -3.833174 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.592110D-02 + MO Center= 2.9D-01, -1.7D+00, 2.9D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.750773 6 Li s 131 -8.589095 7 Li s + 73 -8.268829 5 Li s 14 3.931984 1 Li s + 132 -3.233955 7 Li px 76 -3.188330 5 Li pz + 104 2.847779 6 Li py 10 1.895881 1 Li s + 103 -1.759489 6 Li px 105 -1.749098 6 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.238528D-02 + MO Center= 1.4D+00, -1.7D+00, 1.9D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.428483 1 Li s 73 -5.430913 5 Li s + 103 4.145694 6 Li px 105 -3.964561 6 Li pz + 134 2.778913 7 Li pz 74 -1.661916 5 Li px + 76 -1.576238 5 Li pz 17 1.317606 1 Li pz + 33 -1.186610 2 H s 101 1.180080 6 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.227685D-02 + MO Center= -6.5D-01, -1.1D+00, -1.1D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 64.651735 1 Li s 131 -27.991277 7 Li s + 73 -27.200084 5 Li s 102 -8.079126 6 Li s + 16 7.569359 1 Li py 74 5.961280 5 Li px + 134 5.638732 7 Li pz 132 -3.729689 7 Li px + 76 -3.534348 5 Li pz 133 2.632623 7 Li py + + Vector 35 Occ=0.000000D+00 E=-2.723811D-02 + MO Center= -6.1D-01, -1.2D+00, -5.7D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 54.779615 1 Li s 102 -42.181108 6 Li s + 15 8.777544 1 Li px 17 8.178004 1 Li pz + 103 7.551282 6 Li px 105 7.293489 6 Li pz + 73 -7.000910 5 Li s 131 -5.126613 7 Li s + 16 2.105899 1 Li py 12 1.551986 1 Li py + + Vector 36 Occ=0.000000D+00 E=-2.697231D-02 + MO Center= -1.5D+00, 6.3D-01, -1.5D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -31.541821 7 Li s 73 31.375992 5 Li s + 17 8.538664 1 Li pz 15 -7.889929 1 Li px + 76 6.535747 5 Li pz 132 -6.529794 7 Li px + 75 -3.738942 5 Li py 133 3.711085 7 Li py + 134 3.671888 7 Li pz 74 -3.544789 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.373451D-02 + MO Center= 2.8D-01, 1.5D-01, 2.6D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 11.113671 1 Li s 14 10.091502 1 Li s + 131 -4.644694 7 Li s 98 -4.599881 6 Li s + 73 -4.319559 5 Li s 69 -4.174656 5 Li s + 127 -4.186156 7 Li s 12 2.462581 1 Li py + 130 2.037916 7 Li pz 16 1.986434 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.207497D-02 + MO Center= 2.0D-01, -7.2D-01, 1.8D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 26.828967 6 Li s 73 -17.340091 5 Li s + 131 -16.808584 7 Li s 14 8.048657 1 Li s + 103 -5.418831 6 Li px 105 -5.346399 6 Li pz + 10 -3.985529 1 Li s 76 -3.882279 5 Li pz + 132 -3.774117 7 Li px 16 3.287423 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.914871D-02 + MO Center= 4.5D-01, -2.6D-01, 4.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.960426 6 Li s 14 -9.188992 1 Li s + 98 6.656045 6 Li s 73 -4.262658 5 Li s + 131 -3.993871 7 Li s 99 -2.853861 6 Li px + 101 -2.805285 6 Li pz 43 2.742591 3 H s + 33 -2.677017 2 H s 53 -2.659089 4 H s + + Vector 40 Occ=0.000000D+00 E=-1.756663D-02 + MO Center= -3.9D-01, 1.4D+00, -3.9D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.551094 7 Li s 73 20.284547 5 Li s + 17 8.973445 1 Li pz 15 -8.779865 1 Li px + 69 -5.880015 5 Li s 127 5.846876 7 Li s + 13 -4.027116 1 Li pz 11 3.975694 1 Li px + 75 -3.652388 5 Li py 133 3.622670 7 Li py + + Vector 41 Occ=0.000000D+00 E=-1.564858D-02 + MO Center= 9.0D-01, 9.2D-01, 9.0D-01, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.038662 1 Li s 102 -20.727233 6 Li s + 73 -11.635345 5 Li s 131 -11.325208 7 Li s + 16 5.535368 1 Li py 98 -3.519243 6 Li s + 103 3.461850 6 Li px 105 3.436511 6 Li pz + 74 3.310301 5 Li px 134 3.274465 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.203796D-03 + MO Center= -3.8D-01, -1.9D+00, -3.9D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.952141 5 Li s 131 -18.897789 7 Li s + 17 9.582543 1 Li pz 15 -9.362705 1 Li px + 75 -3.014355 5 Li py 133 3.023674 7 Li py + 134 2.313160 7 Li pz 74 -2.283800 5 Li px + 33 -1.980967 2 H s 53 1.933502 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.786350D-03 + MO Center= -2.7D-01, -4.6D-01, -2.5D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.741376 1 Li s 102 -6.533508 6 Li s + 69 3.986184 5 Li s 127 3.974100 7 Li s + 10 -3.832337 1 Li s 128 1.838377 7 Li px + 72 1.813390 5 Li pz 53 -1.772323 4 H s + 33 -1.738682 2 H s 15 1.555213 1 Li px + + Vector 44 Occ=0.000000D+00 E= 7.749042D-03 + MO Center= 2.9D-01, -1.8D+00, 2.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.257420 1 Li s 73 -17.893838 5 Li s + 131 -17.723997 7 Li s 102 11.119177 6 Li s + 98 -7.745445 6 Li s 10 5.742696 1 Li s + 16 3.947915 1 Li py 76 -3.690692 5 Li pz + 132 -3.632852 7 Li px 69 -3.191840 5 Li s + + Vector 45 Occ=0.000000D+00 E= 1.267892D-02 + MO Center= -9.8D-01, -1.7D+00, -1.0D+00, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.365498 1 Li px 13 -1.334364 1 Li pz + 69 -1.206278 5 Li s 15 -1.164435 1 Li px + 105 -1.123424 6 Li pz 72 -1.103389 5 Li pz + 127 1.101820 7 Li s 128 1.062104 7 Li px + 17 1.040082 1 Li pz 103 0.949388 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.345264D-02 + MO Center= 1.8D-01, 8.5D-01, 2.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.164624 1 Li s 102 -10.540316 6 Li s + 73 -7.832536 5 Li s 131 -7.603934 7 Li s + 10 -7.302466 1 Li s 98 3.748407 6 Li s + 69 2.889896 5 Li s 127 2.884800 7 Li s + 15 2.755896 1 Li px 17 2.707117 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.751782D-02 + MO Center= -2.7D-01, -1.6D+00, -2.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.246245 7 Li s 73 12.135147 5 Li s + 33 -6.586343 2 H s 53 6.531493 4 H s + 17 2.564541 1 Li pz 15 -2.549706 1 Li px + 127 2.507562 7 Li s 69 -2.418157 5 Li s + 132 -2.325301 7 Li px 76 2.300901 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.083132D-02 + MO Center= -1.2D+00, -7.1D-01, -1.2D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.155775 1 Li s 73 -8.310861 5 Li s + 131 -8.348412 7 Li s 102 -3.694860 6 Li s + 16 3.624982 1 Li py 10 -3.493083 1 Li s + 15 3.319146 1 Li px 17 3.291269 1 Li pz + 98 -2.321393 6 Li s 76 -2.145589 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.681057D-02 + MO Center= -5.3D-02, -8.3D-01, -1.7D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.323831 7 Li s 73 4.297522 5 Li s + 103 -2.224577 6 Li px 105 2.169290 6 Li pz + 99 1.933734 6 Li px 101 -1.942041 6 Li pz + 127 1.730453 7 Li s 69 -1.654863 5 Li s + 132 -1.372105 7 Li px 76 1.337159 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.804126D-02 + MO Center= 8.6D-02, -9.0D-01, 6.8D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.994909 6 Li s 14 -21.065119 1 Li s + 98 -10.153355 6 Li s 103 -3.846309 6 Li px + 105 -3.815285 6 Li pz 69 3.641781 5 Li s + 127 3.593077 7 Li s 15 -3.262497 1 Li px + 17 -3.195213 1 Li pz 10 2.913852 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.350917D-02 + MO Center= -3.7D-01, -7.4D-01, -3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.276537 6 Li s 131 -3.956562 7 Li s + 73 -3.567846 5 Li s 10 -3.058303 1 Li s + 98 2.854406 6 Li s 53 2.339648 4 H s + 33 2.314660 2 H s 100 2.010526 6 Li py + 43 1.848162 3 H s 72 -1.644550 5 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.808829D-02 + MO Center= -6.9D-01, -3.1D-01, -7.2D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.516658 5 Li s 131 -29.408039 7 Li s + 17 9.691194 1 Li pz 15 -9.506353 1 Li px + 69 -4.482085 5 Li s 127 4.459343 7 Li s + 76 4.073290 5 Li pz 132 -4.021973 7 Li px + 134 3.983627 7 Li pz 74 -3.925819 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.108197D-02 + MO Center= -3.7D-01, -2.0D+00, -3.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.678171 1 Li s 102 -14.171449 6 Li s + 131 -13.442653 7 Li s 73 -13.293885 5 Li s + 33 4.737863 2 H s 53 4.739706 4 H s + 16 3.563432 1 Li py 98 -3.567100 6 Li s + 10 -3.528050 1 Li s 17 2.960413 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.107747D-02 + MO Center= -5.2D-01, -1.7D+00, -5.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.034199 1 Li s 131 -12.667214 7 Li s + 73 -12.593093 5 Li s 10 -10.756967 1 Li s + 69 4.749205 5 Li s 127 4.764678 7 Li s + 33 -4.604448 2 H s 53 -4.572809 4 H s + 102 -3.897857 6 Li s 98 3.398923 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.371400D-02 + MO Center= -8.4D-01, -6.3D-01, -8.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.655229 6 Li s 10 6.545549 1 Li s + 98 4.281219 6 Li s 127 -3.643214 7 Li s + 69 -3.531018 5 Li s 12 3.332605 1 Li py + 131 2.917229 7 Li s 73 2.596878 5 Li s + 53 -2.540408 4 H s 33 -2.454930 2 H s + + Vector 56 Occ=0.000000D+00 E= 5.764995D-02 + MO Center= 6.1D-02, -4.4D-01, 4.3D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.187309 5 Li s 131 -11.968036 7 Li s + 33 -4.521921 2 H s 69 -4.523427 5 Li s + 53 4.472617 4 H s 127 4.392122 7 Li s + 17 3.136180 1 Li pz 15 -3.095780 1 Li px + 76 2.554056 5 Li pz 132 -2.503142 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.513495D-02 + MO Center= -6.0D-01, -1.2D+00, -6.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.051097 1 Li s 102 -8.934272 6 Li s + 33 -6.728053 2 H s 53 -6.724845 4 H s + 10 5.199117 1 Li s 11 2.671233 1 Li px + 13 2.590294 1 Li pz 127 2.068974 7 Li s + 69 2.018944 5 Li s 103 1.635959 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.740823D-02 + MO Center= 3.6D-01, 3.0D+00, 3.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.665307 6 Li s 14 -8.392358 1 Li s + 150 -5.285274 8 H s 43 5.168022 3 H s + 73 -4.738879 5 Li s 131 -4.459440 7 Li s + 33 -2.829117 2 H s 53 -2.810731 4 H s + 103 -2.766844 6 Li px 105 -2.738215 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 7.936418D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.234949 5 Li s 131 -6.164871 7 Li s + 69 -5.238274 5 Li s 127 5.243178 7 Li s + 13 -3.907269 1 Li pz 11 3.796892 1 Li px + 15 -3.211972 1 Li px 17 3.223678 1 Li pz + 130 -1.874000 7 Li pz 70 1.846740 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.232482D-02 + MO Center= 2.2D-01, -7.6D-01, 1.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.251329 1 Li s 98 -6.940500 6 Li s + 10 5.584942 1 Li s 131 -5.246521 7 Li s + 73 -5.144815 5 Li s 69 -3.064322 5 Li s + 127 -2.970834 7 Li s 53 2.912999 4 H s + 33 2.887162 2 H s 99 2.135123 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.148171D-01 + MO Center= -6.6D-01, -5.3D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.558419 7 Li s 73 1.518570 5 Li s + 33 0.935795 2 H s 53 -0.916475 4 H s + 52 0.910656 4 H s 32 -0.894209 2 H s + 13 -0.691087 1 Li pz 11 0.673765 1 Li px + 17 0.559481 1 Li pz 15 -0.549996 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.196706D-01 + MO Center= -2.3D-01, -9.4D-01, -2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.910825 1 Li s 102 -3.170952 6 Li s + 53 2.196111 4 H s 33 2.106290 2 H s + 69 -1.336938 5 Li s 127 -1.333540 7 Li s + 94 -0.898746 6 Li s 15 0.846416 1 Li px + 17 0.815122 1 Li pz 12 0.683611 1 Li py + + Vector 63 Occ=0.000000D+00 E= 1.282639D-01 + MO Center= -1.2D-02, -9.8D-01, -2.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.757814 2 H s 53 -4.676656 4 H s + 13 -1.339764 1 Li pz 11 1.309083 1 Li px + 32 -0.867343 2 H s 52 0.871462 4 H s + 73 -0.754163 5 Li s 131 0.722688 7 Li s + 116 0.577889 6 Li dyz 113 -0.573394 6 Li dxy + + Vector 64 Occ=0.000000D+00 E= 1.441238D-01 + MO Center= -5.6D-01, -8.9D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.085223 1 Li s 98 -2.126482 6 Li s + 53 1.642838 4 H s 33 1.618645 2 H s + 69 -1.606341 5 Li s 127 -1.594706 7 Li s + 14 -1.432620 1 Li s 6 -0.930955 1 Li s + 99 0.792777 6 Li px 101 0.786783 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.624130D-01 + MO Center= -6.9D-01, -5.3D-01, -6.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.390476 5 Li s 131 -3.348163 7 Li s + 33 -2.624025 2 H s 53 2.601129 4 H s + 17 1.525009 1 Li pz 15 -1.503011 1 Li px + 85 -0.879192 5 Li dxz 143 0.875454 7 Li dxz + 65 -0.725742 5 Li s 123 0.725525 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.697615D-01 + MO Center= -4.6D-01, -6.9D-01, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.498985 1 Li s 98 -3.829668 6 Li s + 33 2.627516 2 H s 53 2.584953 4 H s + 69 -2.055824 5 Li s 127 -2.058647 7 Li s + 14 1.502810 1 Li s 12 1.448711 1 Li py + 102 1.362828 6 Li s 73 -1.293665 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.733625D-01 + MO Center= 1.3D-01, -8.5D-01, 1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.226415 7 Li s 73 1.198684 5 Li s + 116 -0.906797 6 Li dyz 113 0.890605 6 Li dxy + 142 0.812161 7 Li dxy 87 -0.800838 5 Li dyz + 84 -0.685954 5 Li dxy 145 0.686241 7 Li dyz + 17 0.641986 1 Li pz 15 -0.637349 1 Li px + + Vector 68 Occ=0.000000D+00 E= 2.022422D-01 + MO Center= 9.3D-02, -9.3D-01, 9.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.206815 6 Li s 10 3.778522 1 Li s + 98 -3.141329 6 Li s 33 2.402425 2 H s + 53 2.380122 4 H s 73 -2.022412 5 Li s + 131 -1.990814 7 Li s 69 -1.532096 5 Li s + 127 -1.521138 7 Li s 114 0.954912 6 Li dxz + + Vector 69 Occ=0.000000D+00 E= 2.103620D-01 + MO Center= -2.6D-02, -1.1D+00, -2.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.954265 1 Li s 33 3.328843 2 H s + 53 3.306321 4 H s 102 -2.641308 6 Li s + 69 -2.584499 5 Li s 127 -2.592315 7 Li s + 73 -1.899182 5 Li s 131 -1.880802 7 Li s + 114 1.416821 6 Li dxz 10 1.116215 1 Li s + + Vector 70 Occ=0.000000D+00 E= 2.205561D-01 + MO Center= -4.4D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.427557 4 H s 33 -2.079655 2 H s + 131 -2.059241 7 Li s 73 1.735277 5 Li s + 17 1.408508 1 Li pz 15 -1.297221 1 Li px + 69 1.295685 5 Li s 127 -1.023557 7 Li s + 145 -1.020822 7 Li dyz 84 1.003328 5 Li dxy + + Vector 71 Occ=0.000000D+00 E= 2.211948D-01 + MO Center= 2.0D-01, -1.0D+00, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.278035 6 Li s 14 -4.395419 1 Li s + 73 2.429060 5 Li s 33 -2.416766 2 H s + 10 2.162348 1 Li s 131 2.160158 7 Li s + 53 -2.069695 4 H s 127 -1.862946 7 Li s + 69 -1.681994 5 Li s 99 -1.513835 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.455262D-01 + MO Center= -1.3D-01, -1.2D+00, -1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.779422 2 H s 53 -2.718440 4 H s + 73 -2.087511 5 Li s 131 2.063929 7 Li s + 32 2.037046 2 H s 52 -2.024126 4 H s + 69 1.842325 5 Li s 127 -1.837585 7 Li s + 9 -1.133941 1 Li pz 7 1.091330 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.477993D-01 + MO Center= -2.1D-01, -1.3D+00, -2.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -4.451605 6 Li s 14 4.095736 1 Li s + 33 3.836690 2 H s 53 3.847244 4 H s + 102 -1.930585 6 Li s 6 -1.863586 1 Li s + 99 1.227359 6 Li px 101 1.207347 6 Li pz + 7 -1.078544 1 Li px 113 1.068114 6 Li dxy + + Vector 74 Occ=0.000000D+00 E= 2.600332D-01 + MO Center= -7.0D-01, -1.1D+00, -6.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209571 1 Li dxx 29 -1.213504 1 Li dzz + 127 1.078829 7 Li s 69 -1.060426 5 Li s + 52 -0.936786 4 H s 32 0.903554 2 H s + 53 0.893431 4 H s 33 -0.872486 2 H s + 128 0.664105 7 Li px 72 -0.655482 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.810305D-01 + MO Center= -5.3D-01, -6.5D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.181045 1 Li s 102 -4.599252 6 Li s + 10 2.795789 1 Li s 131 -2.744946 7 Li s + 73 -2.730003 5 Li s 33 -1.966860 2 H s + 53 -1.934008 4 H s 12 1.190852 1 Li py + 25 1.091359 1 Li dxy 28 1.087365 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.872453D-01 + MO Center= 1.8D-01, -9.9D-01, 1.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.135554 1 Li s 73 -4.246903 5 Li s + 131 -4.239153 7 Li s 33 4.215685 2 H s + 53 4.200979 4 H s 32 4.008327 2 H s + 52 3.959168 4 H s 10 -3.928645 1 Li s + 94 -3.685062 6 Li s 95 2.463947 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.094389D-01 + MO Center= 1.4D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.783258 1 Li s 102 -9.040132 6 Li s + 10 -6.411524 1 Li s 94 4.260463 6 Li s + 98 4.050111 6 Li s 6 -3.643948 1 Li s + 7 -3.316130 1 Li px 9 -3.255617 1 Li pz + 95 -3.260765 6 Li px 97 -3.215629 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.149858D-01 + MO Center= -1.1D-01, -9.9D-01, -1.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.186831 5 Li s 131 -7.155120 7 Li s + 32 -5.115052 2 H s 52 5.117815 4 H s + 33 -4.900587 2 H s 53 4.911461 4 H s + 65 -3.021308 5 Li s 123 2.994742 7 Li s + 68 -2.873579 5 Li pz 124 2.843590 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.420106D-01 + MO Center= 4.2D-02, -6.9D-01, 3.5D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.353745 6 Li s 26 3.042956 1 Li dxz + 73 -3.032248 5 Li s 131 -3.029005 7 Li s + 65 2.906651 5 Li s 123 2.908102 7 Li s + 10 -2.871502 1 Li s 94 -2.475568 6 Li s + 127 2.403206 7 Li s 69 2.382046 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.512963D-01 + MO Center= 1.2D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.507506 1 Li s 73 -3.834426 5 Li s + 131 -3.780750 7 Li s 102 -3.427984 6 Li s + 6 -2.483491 1 Li s 98 1.647329 6 Li s + 42 -1.632921 3 H s 65 1.447391 5 Li s + 123 1.436484 7 Li s 149 -1.421509 8 H s + + Vector 81 Occ=0.000000D+00 E= 3.584124D-01 + MO Center= -4.5D-01, -2.4D-01, -4.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.560984 5 Li s 131 -9.586377 7 Li s + 9 -3.430610 1 Li pz 7 3.352067 1 Li px + 17 2.803710 1 Li pz 15 -2.748214 1 Li px + 65 -2.614695 5 Li s 123 2.609340 7 Li s + 66 2.408099 5 Li px 126 -2.407184 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.646666D-01 + MO Center= -4.1D-01, 6.9D-02, -3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.636016 1 Li s 10 -2.434041 1 Li s + 6 -2.267077 1 Li s 102 -2.130338 6 Li s + 123 -1.772862 7 Li s 65 -1.727868 5 Li s + 98 1.654046 6 Li s 27 1.211649 1 Li dyy + 144 0.997552 7 Li dyy 86 0.976569 5 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.707172D-01 + MO Center= -7.5D-01, -1.0D+00, -7.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.449350 5 Li s 127 -1.402505 7 Li s + 13 1.225006 1 Li pz 11 -1.205210 1 Li px + 131 -1.030254 7 Li s 25 -0.967669 1 Li dxy + 28 0.968949 1 Li dyz 73 0.926776 5 Li s + 70 -0.801226 5 Li px 130 0.792712 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.823332D-01 + MO Center= -2.2D-01, -7.5D-01, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.171456 1 Li s 102 -3.896799 6 Li s + 73 -2.514338 5 Li s 131 -2.448132 7 Li s + 32 1.719278 2 H s 52 1.713430 4 H s + 98 -1.152630 6 Li s 68 -1.087005 5 Li pz + 124 -1.087901 7 Li px 16 0.973646 1 Li py + + Vector 85 Occ=0.000000D+00 E= 3.831400D-01 + MO Center= 1.6D-01, -9.0D-01, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.808400 2 H s 53 -0.782909 4 H s + 66 -0.603728 5 Li px 126 0.602625 7 Li pz + 31 0.537185 2 H s 51 -0.533895 4 H s + 52 0.536151 4 H s 9 0.526329 1 Li pz + 32 -0.527815 2 H s 93 -0.516428 6 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.929316D-01 + MO Center= -2.8D-01, -1.3D-01, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.545014 5 Li s 131 -2.519197 7 Li s + 9 1.559271 1 Li pz 7 -1.533840 1 Li px + 65 -1.369548 5 Li s 123 1.357730 7 Li s + 146 -1.333990 7 Li dzz 83 1.326742 5 Li dxx + 66 -1.190550 5 Li px 126 1.180592 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.939702D-01 + MO Center= -3.5D-01, -1.4D+00, -3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.432804 1 Li s 131 -3.427377 7 Li s + 73 -3.384530 5 Li s 94 -2.613299 6 Li s + 53 -2.063817 4 H s 33 -2.052109 2 H s + 112 1.985000 6 Li dxx 117 1.989282 6 Li dzz + 115 1.822427 6 Li dyy 7 -1.481399 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.032356D-01 + MO Center= -5.1D-01, -6.0D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.849824 1 Li s 33 -2.575228 2 H s + 53 -2.553407 4 H s 98 2.222301 6 Li s + 102 -1.411316 6 Li s 6 -1.320450 1 Li s + 67 -1.146194 5 Li py 125 -1.150869 7 Li py + 10 -1.071583 1 Li s 95 -1.021201 6 Li px + + Vector 89 Occ=0.000000D+00 E= 4.101603D-01 + MO Center= 5.4D-01, -8.9D-01, 5.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.343625 1 Li s 102 -3.839326 6 Li s + 96 1.517227 6 Li py 131 -1.180912 7 Li s + 73 -1.162651 5 Li s 10 -1.099906 1 Li s + 92 -1.067308 6 Li py 33 0.954039 2 H s + 100 -0.958199 6 Li py 53 0.929076 4 H s + + Vector 90 Occ=0.000000D+00 E= 4.186812D-01 + MO Center= -8.4D-01, -8.9D-01, -8.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.020536 1 Li pz 7 2.994766 1 Li px + 53 2.272025 4 H s 33 -2.259344 2 H s + 131 2.265912 7 Li s 73 -2.246916 5 Li s + 146 1.995547 7 Li dzz 83 -1.967298 5 Li dxx + 13 1.840095 1 Li pz 11 -1.821725 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.259268D-01 + MO Center= -9.2D-02, -1.3D+00, -9.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.618997 1 Li s 26 -4.321724 1 Li dxz + 7 -3.260228 1 Li px 9 -3.198462 1 Li pz + 95 -3.049633 6 Li px 97 -2.967575 6 Li pz + 114 2.696551 6 Li dxz 6 -2.612876 1 Li s + 73 -2.525014 5 Li s 112 2.513099 6 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.457273D-01 + MO Center= -6.5D-01, -1.6D+00, -6.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.308761 1 Li s 131 -3.432987 7 Li s + 73 -3.391895 5 Li s 102 -3.203743 6 Li s + 32 -3.094862 2 H s 52 -2.896615 4 H s + 6 -2.072671 1 Li s 8 -1.800939 1 Li py + 29 1.366192 1 Li dzz 10 -1.358758 1 Li s + + Vector 93 Occ=0.000000D+00 E= 4.487588D-01 + MO Center= 2.8D-02, -8.3D-01, -5.7D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.205115 4 H s 32 4.145858 2 H s + 9 -3.226381 1 Li pz 7 3.191791 1 Li px + 97 -2.351354 6 Li pz 95 2.324594 6 Li px + 69 1.616118 5 Li s 127 -1.621043 7 Li s + 13 1.455466 1 Li pz 28 -1.461513 1 Li dyz + + Vector 94 Occ=0.000000D+00 E= 4.601674D-01 + MO Center= -5.4D-01, -1.2D+00, -5.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.341714 4 H s 32 4.215105 2 H s + 68 -1.641551 5 Li pz 124 -1.631984 7 Li px + 67 1.555790 5 Li py 14 1.525368 1 Li s + 125 1.530833 7 Li py 97 1.504994 6 Li pz + 6 1.467851 1 Li s 95 1.463264 6 Li px + + Vector 95 Occ=0.000000D+00 E= 4.710710D-01 + MO Center= 3.4D-01, 2.8D+00, 3.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.729298 5 Li s 131 -2.724949 7 Li s + 32 2.031457 2 H s 52 -2.039080 4 H s + 127 1.692311 7 Li s 69 -1.644136 5 Li s + 7 1.445657 1 Li px 9 -1.400897 1 Li pz + 95 0.775090 6 Li px 97 -0.712882 6 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.728515D-01 + MO Center= -2.7D-01, 1.2D-01, -2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.529416 1 Li dzz 24 3.496190 1 Li dxx + 6 -2.405939 1 Li s 10 -2.191282 1 Li s + 98 2.182681 6 Li s 27 2.140135 1 Li dyy + 97 1.919718 6 Li pz 95 1.898291 6 Li px + 9 1.855717 1 Li pz 112 -1.807195 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 4.926475D-01 + MO Center= 3.1D-03, -1.2D+00, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.174986 2 H s 52 -4.112449 4 H s + 68 2.058171 5 Li pz 124 -2.065947 7 Li px + 53 1.836972 4 H s 33 -1.827423 2 H s + 141 -1.756554 7 Li dxx 88 1.746386 5 Li dzz + 87 -1.275743 5 Li dyz 142 1.273835 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.119399D-01 + MO Center= 5.6D-02, 1.4D+00, 7.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.794572 6 Li s 33 -3.059621 2 H s + 53 -3.056815 4 H s 29 -2.468191 1 Li dzz + 24 -2.445922 1 Li dxx 102 -2.220487 6 Li s + 8 -2.003556 1 Li py 27 -1.570936 1 Li dyy + 73 1.464797 5 Li s 131 1.422058 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.216310D-01 + MO Center= 3.7D-01, 2.4D+00, 3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.413211 6 Li s 14 -5.228614 1 Li s + 42 -3.436716 3 H s 149 3.223846 8 H s + 43 3.114188 3 H s 150 -3.005631 8 H s + 10 1.783283 1 Li s 32 -1.493982 2 H s + 52 -1.499978 4 H s 103 -1.227659 6 Li px + + Vector 100 Occ=0.000000D+00 E= 5.557326D-01 + MO Center= -2.1D-02, -1.1D-01, -2.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.414234 6 Li s 14 -3.859906 1 Li s + 33 -2.899692 2 H s 53 -2.898037 4 H s + 98 2.845864 6 Li s 10 -2.538890 1 Li s + 26 2.433906 1 Li dxz 95 2.274758 6 Li px + 97 2.239157 6 Li pz 6 -2.019509 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.874467D-01 + MO Center= -5.4D-01, -1.3D+00, -5.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.985620 1 Li pz 7 2.954637 1 Li px + 131 2.286166 7 Li s 53 -2.227074 4 H s + 123 2.119672 7 Li s 65 -2.070601 5 Li s + 73 -2.057591 5 Li s 33 2.045734 2 H s + 69 1.750363 5 Li s 25 1.637277 1 Li dxy + + Vector 102 Occ=0.000000D+00 E= 5.886961D-01 + MO Center= 3.1D-02, -9.5D-01, 3.8D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.946966 6 Li s 102 3.151198 6 Li s + 14 3.050181 1 Li s 73 -3.015938 5 Li s + 131 -2.835776 7 Li s 33 2.335309 2 H s + 53 2.175682 4 H s 6 2.143142 1 Li s + 98 -2.079088 6 Li s 117 -1.993486 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.229825D-01 + MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.180416 4 H s 32 3.143977 2 H s + 69 -1.182403 5 Li s 127 1.184709 7 Li s + 65 1.137542 5 Li s 73 1.140092 5 Li s + 131 -1.141657 7 Li s 123 -1.117796 7 Li s + 97 -0.980438 6 Li pz 95 0.932139 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.363207D-01 + MO Center= 9.7D-02, -1.0D+00, 1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.647968 6 Li s 32 -2.053100 2 H s + 52 -1.965312 4 H s 14 1.622653 1 Li s + 95 -1.235800 6 Li px 123 1.230879 7 Li s + 97 -1.198083 6 Li pz 65 1.182034 5 Li s + 98 -1.169733 6 Li s 10 0.889015 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.814514D-01 + MO Center= -1.4D-01, -1.4D+00, -1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.538660 2 H s 52 -2.503971 4 H s + 9 -2.331768 1 Li pz 7 2.309381 1 Li px + 24 1.324622 1 Li dxx 29 -1.309204 1 Li dzz + 25 0.981974 1 Li dxy 28 -0.982808 1 Li dyz + 13 0.795430 1 Li pz 11 -0.791418 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.090906D-01 + MO Center= 4.1D-01, 2.5D+00, 4.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.475284 1 Li s 102 -1.280845 6 Li s + 6 -1.033578 1 Li s 94 0.842714 6 Li s + 9 -0.665324 1 Li pz 148 0.654709 8 H s + 7 -0.651241 1 Li px 41 0.649863 3 H s + 154 0.578317 8 H px 156 0.578085 8 H pz + + Vector 107 Occ=0.000000D+00 E= 8.133394D-01 + MO Center= 3.7D-02, -1.2D+00, 4.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.746114 2 H s 52 -1.732374 4 H s + 123 -1.104078 7 Li s 65 1.096812 5 Li s + 9 -0.865085 1 Li pz 7 0.848720 1 Li px + 127 -0.834268 7 Li s 69 0.826485 5 Li s + 24 0.687328 1 Li dxx 29 -0.687150 1 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.317500D-01 + MO Center= 1.8D-01, 9.4D-01, 1.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.721316 4 H s 32 1.689708 2 H s + 6 -1.383425 1 Li s 33 -1.139430 2 H s + 53 -1.141336 4 H s 65 -0.977773 5 Li s + 123 -0.945499 7 Li s 27 0.647585 1 Li dyy + 155 -0.647292 8 H py 48 0.596588 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.332595D-01 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851855 3 H px 49 -0.846769 3 H pz + 154 -0.841922 8 H px 156 0.836267 8 H pz + 131 -0.726141 7 Li s 73 0.718270 5 Li s + 9 -0.241500 1 Li pz 7 0.236895 1 Li px + 69 -0.189328 5 Li s 127 0.180736 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.450042D-01 + MO Center= 3.5D-01, 2.0D+00, 3.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.238865 6 Li s 52 1.437646 4 H s + 32 1.392257 2 H s 102 -1.304507 6 Li s + 10 -1.257339 1 Li s 14 1.184886 1 Li s + 48 -0.998836 3 H py 155 0.979838 8 H py + 53 -0.902931 4 H s 33 -0.895277 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.830462D-01 + MO Center= 2.6D-02, -9.9D-01, 2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.622778 6 Li s 33 1.377848 2 H s + 53 1.362871 4 H s 65 -1.033176 5 Li s + 123 -1.024082 7 Li s 115 -0.956368 6 Li dyy + 32 -0.948701 2 H s 52 -0.920859 4 H s + 6 0.685745 1 Li s 59 -0.618222 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.122893D+00 + MO Center= -8.0D-01, -3.4D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.068602 7 Li dyz 78 1.003792 5 Li dxy + 79 0.759940 5 Li dxz 137 -0.753086 7 Li dxz + 145 0.519010 7 Li dyz 84 -0.481723 5 Li dxy + 85 -0.400056 5 Li dxz 143 0.397267 7 Li dxz + 33 0.317965 2 H s 140 0.316686 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.127001D+00 + MO Center= -6.4D-01, -3.9D-01, -7.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.331493 1 Li s 6 3.104875 1 Li s + 78 1.369078 5 Li dxy 73 1.333548 5 Li s + 131 1.320973 7 Li s 139 1.325716 7 Li dyz + 27 -0.960619 1 Li dyy 84 -0.810547 5 Li dxy + 145 -0.791548 7 Li dyz 98 0.658431 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.133663D+00 + MO Center= -7.3D-01, -3.6D-01, -6.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.754119 7 Li dxz 79 -0.707686 5 Li dxz + 77 -0.654276 5 Li dxx 140 0.653096 7 Li dzz + 138 -0.397030 7 Li dyy 80 0.386799 5 Li dyy + 33 -0.376379 2 H s 53 0.367173 4 H s + 143 -0.356691 7 Li dxz 85 0.329624 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.144920D+00 + MO Center= -2.6D-01, -6.2D-01, -3.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.617432 1 Li s 10 1.507398 1 Li s + 14 -1.135415 1 Li s 98 -1.027836 6 Li s + 79 -0.809006 5 Li dxz 137 -0.806864 7 Li dxz + 107 -0.670637 6 Li dxy 110 -0.656183 6 Li dyz + 32 -0.559268 2 H s 52 -0.558717 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.150888D+00 + MO Center= 4.8D-01, -1.2D+00, 4.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.342533 1 Li s 10 2.166529 1 Li s + 94 -2.063940 6 Li s 98 -1.962325 6 Li s + 123 -1.757031 7 Li s 65 -1.670070 5 Li s + 102 1.508114 6 Li s 27 -1.464966 1 Li dyy + 33 1.271860 2 H s 53 1.186435 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.156751D+00 + MO Center= 2.3D-02, -8.1D-01, -3.2D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.807255 1 Li s 10 2.091909 1 Li s + 65 -1.858904 5 Li s 123 -1.738417 7 Li s + 98 -1.270121 6 Li s 27 -1.113863 1 Li dyy + 24 -1.010545 1 Li dxx 29 -1.000982 1 Li dzz + 94 -0.922240 6 Li s 86 0.851503 5 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.157698D+00 + MO Center= 1.6D-01, -7.0D-01, -3.7D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.187716 4 H s 65 -1.995755 5 Li s + 123 1.679912 7 Li s 33 -1.387135 2 H s + 131 -1.202233 7 Li s 52 1.116390 4 H s + 32 -0.953839 2 H s 81 -0.858872 5 Li dyz + 83 0.811361 5 Li dxx 94 -0.775266 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.157915D+00 + MO Center= 2.3D-02, -9.2D-01, 5.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.401126 6 Li s 33 -2.002953 2 H s + 115 -1.480635 6 Li dyy 10 1.312198 1 Li s + 98 1.307618 6 Li s 53 -1.144639 4 H s + 73 1.139189 5 Li s 123 1.082333 7 Li s + 106 -1.050449 6 Li dxx 14 -0.974019 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.174407D+00 + MO Center= 6.0D-01, -1.1D+00, 6.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.502602 2 H s 53 -1.328800 4 H s + 32 1.299226 2 H s 65 -1.267767 5 Li s + 52 -1.215434 4 H s 107 1.176022 6 Li dxy + 110 -1.176094 6 Li dyz 123 1.035404 7 Li s + 86 0.705462 5 Li dyy 144 -0.671038 7 Li dyy + + Vector 121 Occ=0.000000D+00 E= 1.174712D+00 + MO Center= 2.5D-01, -9.6D-01, 2.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.687516 7 Li s 14 1.578255 1 Li s + 108 -1.477203 6 Li dxz 65 -1.454361 5 Li s + 53 1.369689 4 H s 114 1.252833 6 Li dxz + 33 1.169715 2 H s 98 -0.983589 6 Li s + 102 -0.720138 6 Li s 94 0.604231 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.176087D+00 + MO Center= -1.8D-01, -6.8D-01, -1.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.747809 5 Li s 123 -1.745260 7 Li s + 73 -1.468491 5 Li s 131 1.473382 7 Li s + 69 1.111392 5 Li s 127 -1.116817 7 Li s + 144 0.787171 7 Li dyy 86 -0.776378 5 Li dyy + 110 -0.750211 6 Li dyz 107 0.733394 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.185726D+00 + MO Center= -6.9D-01, -3.9D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.957571 5 Li s 123 -1.940996 7 Li s + 73 -1.352897 5 Li s 131 1.344006 7 Li s + 32 0.891159 2 H s 52 -0.885924 4 H s + 69 0.809361 5 Li s 127 -0.798518 7 Li s + 81 0.758665 5 Li dyz 136 -0.747251 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.202980D+00 + MO Center= -5.6D-01, -7.2D-01, -5.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.964228 1 Li s 94 -1.692562 6 Li s + 98 1.635264 6 Li s 33 -1.430031 2 H s + 53 -1.427605 4 H s 112 1.038705 6 Li dxx + 117 1.034153 6 Li dzz 6 0.878233 1 Li s + 14 -0.882416 1 Li s 95 -0.704424 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.216705D+00 + MO Center= -6.6D-01, -1.3D+00, -6.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.673532 6 Li s 65 -2.869595 5 Li s + 123 -2.835641 7 Li s 115 -1.718602 6 Li dyy + 26 -1.527821 1 Li dxz 117 -1.492627 6 Li dzz + 112 -1.482764 6 Li dxx 98 1.430248 6 Li s + 6 -1.343681 1 Li s 20 1.210276 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.254916D+00 + MO Center= -8.6D-01, -1.5D+00, -8.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.930801 1 Li s 94 -1.939029 6 Li s + 19 -1.355326 1 Li dxy 22 -1.329180 1 Li dyz + 32 0.876090 2 H s 52 0.873361 4 H s + 25 0.852986 1 Li dxy 28 0.835509 1 Li dyz + 65 -0.735770 5 Li s 123 -0.719294 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.282653D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.020483 5 Li s 123 -2.005001 7 Li s + 52 1.372071 4 H s 32 -1.364922 2 H s + 9 1.337781 1 Li pz 7 -1.308120 1 Li px + 28 1.195549 1 Li dyz 25 -1.174770 1 Li dxy + 73 -1.103327 5 Li s 131 1.103159 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.290165D+00 + MO Center= -7.6D-01, -1.3D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.615768 6 Li s 65 -2.475740 5 Li s + 123 -2.410810 7 Li s 14 -1.821403 1 Li s + 20 1.326069 1 Li dxz 26 -1.176647 1 Li dxz + 115 -1.091511 6 Li dyy 112 -1.036261 6 Li dxx + 117 -1.035317 6 Li dzz 88 1.016005 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.320460D+00 + MO Center= -8.5D-01, -1.4D+00, -8.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.528851 5 Li s 123 -3.517325 7 Li s + 28 1.346396 1 Li dyz 25 -1.330790 1 Li dxy + 131 1.205518 7 Li s 73 -1.196593 5 Li s + 22 -1.147971 1 Li dyz 19 1.135290 1 Li dxy + 9 1.127189 1 Li pz 7 -1.108499 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.326291D+00 + MO Center= 4.8D-01, 3.3D+00, 5.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.334853 3 H s 148 -6.333828 8 H s + 47 2.788275 3 H px 49 2.785116 3 H pz + 154 2.787483 8 H px 156 2.784574 8 H pz + 102 -1.739599 6 Li s 14 1.323309 1 Li s + 149 -1.076121 8 H s 42 1.064890 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.377476D+00 + MO Center= -1.5D-01, -9.0D-01, -1.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.767518 5 Li s 123 1.730717 7 Li s + 26 -0.961923 1 Li dxz 41 0.917069 3 H s + 148 -0.905970 8 H s 83 -0.823256 5 Li dxx + 81 0.816105 5 Li dyz 146 -0.807910 7 Li dzz + 136 0.800001 7 Li dxy 20 0.761475 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.426684D+00 + MO Center= 8.8D-02, -1.0D+00, 1.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.110847 7 Li s 65 5.078283 5 Li s + 146 2.002353 7 Li dzz 83 -1.987762 5 Li dxx + 144 1.858511 7 Li dyy 86 -1.848584 5 Li dyy + 88 -1.730946 5 Li dzz 141 1.736897 7 Li dxx + 135 1.263846 7 Li dxx 82 -1.255116 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482702D+00 + MO Center= -3.3D-01, -8.8D-01, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.497380 7 Li s 65 11.418759 5 Li s + 94 10.958877 6 Li s 6 10.264047 1 Li s + 141 -4.035236 7 Li dxx 88 -4.014003 5 Li dzz + 144 -3.842796 7 Li dyy 146 -3.847917 7 Li dzz + 83 -3.820519 5 Li dxx 86 -3.819477 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.505694D+00 + MO Center= -6.9D-01, -3.8D-01, -6.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.571304 7 Li s 65 14.481650 5 Li s + 141 4.964732 7 Li dxx 88 -4.935367 5 Li dzz + 146 4.804336 7 Li dzz 83 -4.771422 5 Li dxx + 144 4.740625 7 Li dyy 86 -4.715752 5 Li dyy + 77 -2.537040 5 Li dxx 140 2.549523 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.533592D+00 + MO Center= 5.2D-01, -1.1D+00, 4.8D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.823260 6 Li s 65 -8.727927 5 Li s + 123 -8.541155 7 Li s 112 -6.713215 6 Li dxx + 117 -6.699097 6 Li dzz 115 -6.095543 6 Li dyy + 109 -3.482495 6 Li dyy 90 -3.310973 6 Li s + 88 3.107083 5 Li dzz 141 3.037364 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.605097D+00 + MO Center= -8.2D-01, -1.4D+00, -8.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.916551 1 Li s 24 -7.502589 1 Li dxx + 29 -7.511115 1 Li dzz 27 -6.861659 1 Li dyy + 65 -6.290005 5 Li s 123 -6.252700 7 Li s + 94 -4.702187 6 Li s 21 -3.755616 1 Li dyy + 2 -3.668912 1 Li s 18 -3.411715 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241429D+00 + MO Center= 5.5D-01, 3.5D+00, 5.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.902297 1 Li s 148 1.504706 8 H s + 102 -1.463344 6 Li s 41 1.381091 3 H s + 73 -1.326293 5 Li s 131 -1.331225 7 Li s + 147 -1.141751 8 H s 40 -1.099511 3 H s + 149 -1.080043 8 H s 42 -1.074597 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.357833D+00 + MO Center= 5.3D-01, 3.5D+00, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.691560 3 H s 148 -3.657458 8 H s + 102 3.615376 6 Li s 42 -2.080275 3 H s + 149 2.050739 8 H s 14 -1.996607 1 Li s + 43 1.608995 3 H s 150 -1.616681 8 H s + 40 -1.109592 3 H s 147 1.083572 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.373621D+00 + MO Center= 1.3D-01, -1.2D+00, 1.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.052183 2 H s 52 3.067351 4 H s + 51 -1.997397 4 H s 31 -1.985302 2 H s + 53 -1.712584 4 H s 33 -1.701168 2 H s + 98 1.281621 6 Li s 50 1.163621 4 H s + 30 1.156442 2 H s 69 0.706045 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.397612D+00 + MO Center= 1.3D-01, -1.3D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.297291 2 H s 52 -3.269941 4 H s + 31 -2.015134 2 H s 51 2.001484 4 H s + 33 -1.230218 2 H s 53 1.228961 4 H s + 30 1.170342 2 H s 50 -1.162705 4 H s + 95 0.689593 6 Li px 97 -0.691559 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.215537D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.558102 3 H s 148 0.559228 8 H s + 44 0.522257 3 H px 46 0.521628 3 H pz + 151 -0.521428 8 H px 153 -0.520909 8 H pz + 14 0.446712 1 Li s 47 -0.389363 3 H px + 49 -0.388925 3 H pz 154 0.387980 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.538115D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597619 8 H px 153 -0.597997 8 H pz + 44 0.586187 3 H px 46 -0.586725 3 H pz + 127 -0.404645 7 Li s 69 0.397244 5 Li s + 154 -0.291241 8 H px 156 0.291365 8 H pz + 47 -0.287172 3 H px 49 0.287480 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562565D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.971108 6 Li s 45 -0.843729 3 H py + 152 -0.836885 8 H py 33 -0.535828 2 H s + 53 -0.537320 4 H s 48 0.424142 3 H py + 155 0.421262 8 H py 14 -0.410862 1 Li s + 94 0.407811 6 Li s 65 0.351930 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.725183D+00 + MO Center= 1.3D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.917284 2 H s 52 -0.916319 4 H s + 35 -0.841266 2 H py 55 0.839699 4 H py + 38 0.554709 2 H py 58 -0.553515 4 H py + 97 -0.308535 6 Li pz 95 0.303377 6 Li px + 68 0.292667 5 Li pz 124 -0.291518 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.747540D+00 + MO Center= 1.3D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.856552 2 H py 55 -0.855001 4 H py + 32 0.782192 2 H s 52 0.775112 4 H s + 38 0.577969 2 H py 58 0.576733 4 H py + 94 -0.467401 6 Li s 95 0.434789 6 Li px + 97 0.426590 6 Li pz 68 -0.369627 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826751D+00 + MO Center= 2.1D-01, -8.3D-02, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241423 1 Li s 14 -0.784578 1 Li s + 54 -0.749158 4 H px 36 -0.736602 2 H pz + 10 -0.684845 1 Li s 57 0.566840 4 H px + 39 0.557356 2 H pz 52 -0.555254 4 H s + 32 -0.541128 2 H s 123 0.501716 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.827042D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647194 3 H px 46 -0.647743 3 H pz + 151 -0.635418 8 H px 153 0.635996 8 H pz + 47 -0.469707 3 H px 49 0.470198 3 H pz + 154 0.462436 8 H px 156 -0.462836 8 H pz + 73 -0.241012 5 Li s 131 0.240448 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.834698D+00 + MO Center= 4.2D-01, 2.3D+00, 4.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.938620 1 Li s 45 -0.786242 3 H py + 152 0.779053 8 H py 14 -0.708295 1 Li s + 48 0.577486 3 H py 155 -0.573662 8 H py + 98 -0.481919 6 Li s 52 -0.453859 4 H s + 32 -0.443929 2 H s 54 -0.439676 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.845927D+00 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.085070 2 H s 52 -1.080245 4 H s + 9 -0.901661 1 Li pz 36 0.902336 2 H pz + 54 -0.892729 4 H px 7 0.880720 1 Li px + 39 -0.703976 2 H pz 57 0.696410 4 H px + 13 0.439515 1 Li pz 11 -0.429065 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.960707D+00 + MO Center= 2.5D-01, -1.3D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.187831 6 Li s 56 0.852849 4 H pz + 65 -0.832458 5 Li s 34 0.794605 2 H px + 123 -0.768290 7 Li s 59 -0.749819 4 H pz + 37 -0.698615 2 H px 115 -0.609401 6 Li dyy + 14 0.591698 1 Li s 6 0.477412 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.967692D+00 + MO Center= 3.8D-02, -1.3D+00, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.127775 7 Li s 65 1.072580 5 Li s + 34 0.913756 2 H px 56 -0.859332 4 H pz + 37 -0.807275 2 H px 59 0.758579 4 H pz + 73 -0.374624 5 Li s 131 0.369072 7 Li s + 146 0.270020 7 Li dzz 144 0.268298 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.303027D+00 + MO Center= -2.4D-01, -8.1D-01, -2.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757822 6 Li s 65 2.737070 5 Li s + 123 2.748848 7 Li s 6 -1.736069 1 Li s + 60 -0.865590 5 Li s 89 -0.866826 6 Li s + 118 -0.869426 7 Li s 115 -0.713840 6 Li dyy + 83 -0.697886 5 Li dxx 144 -0.698314 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337687D+00 + MO Center= -7.1D-01, -3.5D-01, -7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.404065 5 Li s 123 -3.396391 7 Li s + 60 -1.138599 5 Li s 118 1.135681 7 Li s + 73 1.119048 5 Li s 131 -1.115586 7 Li s + 86 -0.892033 5 Li dyy 88 -0.892670 5 Li dzz + 141 0.891473 7 Li dxx 144 0.890468 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.382829D+00 + MO Center= 8.2D-03, -9.9D-01, 5.9D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.315849 6 Li s 65 -1.861702 5 Li s + 123 -1.858120 7 Li s 6 -1.709146 1 Li s + 102 1.072141 6 Li s 89 -1.030536 6 Li s + 14 -1.022033 1 Li s 90 0.904567 6 Li s + 60 0.740818 5 Li s 118 0.739823 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.415611D+00 + MO Center= -3.7D-01, -1.5D+00, -3.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.972104 1 Li s 94 2.333787 6 Li s + 14 1.363802 1 Li s 1 -1.348250 1 Li s + 2 1.055678 1 Li s 24 -1.035776 1 Li dxx + 27 -1.032472 1 Li dyy 29 -1.035340 1 Li dzz + 18 -0.913467 1 Li dxx 23 -0.913483 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.011185D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.626104 3 H s 148 -1.626224 8 H s + 102 -1.170523 6 Li s 47 0.940279 3 H px + 49 0.939247 3 H pz 154 0.940485 8 H px + 156 0.939440 8 H pz 44 -0.824538 3 H px + 46 -0.823628 3 H pz 151 -0.824889 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781821D+00 + MO Center= -2.8D+00, -3.3D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586861 7 Li s 119 0.437431 7 Li s + 123 0.076396 7 Li s 73 0.039522 5 Li s + 131 -0.037565 7 Li s 141 -0.033969 7 Li dxx + 146 -0.033489 7 Li dzz 144 -0.032373 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781525D+00 + MO Center= 1.3D+00, -3.1D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586857 5 Li s 61 0.437435 5 Li s + 65 0.076282 5 Li s 131 0.039823 7 Li s + 73 -0.037867 5 Li s 88 -0.034003 5 Li dzz + 83 -0.033412 5 Li dxx 86 -0.032384 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773618D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587250 6 Li s 90 0.435528 6 Li s + 94 0.085125 6 Li s 112 -0.039991 6 Li dxx + 117 -0.039917 6 Li dzz 115 -0.035655 6 Li dyy + 102 -0.028812 6 Li s 73 0.025689 5 Li s + 131 0.025709 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.749127D+00 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587228 1 Li s 2 0.433657 1 Li s + 6 0.096306 1 Li s 14 -0.061321 1 Li s + 24 -0.045731 1 Li dxx 29 -0.045809 1 Li dzz + 10 0.044190 1 Li s 27 -0.041419 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.564642D-01 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246478 3 H s 148 0.245712 8 H s + 42 0.192964 3 H s 149 0.189683 8 H s + 40 0.181935 3 H s 147 0.181756 8 H s + 14 -0.133480 1 Li s 73 0.050450 5 Li s + 131 0.050688 7 Li s 10 -0.047141 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.870384D-01 + MO Center= 7.9D-02, -1.3D+00, 8.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.290701 2 H s 52 0.287476 4 H s + 94 0.197850 6 Li s 6 0.182562 1 Li s + 31 0.168987 2 H s 51 0.167317 4 H s + 123 0.119861 7 Li s 65 0.118789 5 Li s + 30 0.115577 2 H s 98 0.115950 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.588232D-01 + MO Center= 9.4D-02, -1.3D+00, 6.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.319923 4 H s 32 0.317875 2 H s + 51 -0.189789 4 H s 31 0.188371 2 H s + 65 -0.162167 5 Li s 123 0.160860 7 Li s + 50 -0.125304 4 H s 30 0.124321 2 H s + 61 0.059876 5 Li s 119 -0.059309 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.595448D-01 + MO Center= -1.2D+00, 6.8D-02, -9.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.439394 7 Li s 65 0.421925 5 Li s + 127 0.406985 7 Li s 69 0.391738 5 Li s + 14 0.287907 1 Li s 102 -0.270273 6 Li s + 98 -0.207974 6 Li s 124 -0.181033 7 Li px + 68 -0.173358 5 Li pz 33 -0.134587 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.554907D-01 + MO Center= -8.9D-01, 1.7D-01, -1.1D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.475224 5 Li s 131 -0.474711 7 Li s + 65 0.440410 5 Li s 123 -0.424672 7 Li s + 69 0.400746 5 Li s 127 -0.385683 7 Li s + 53 -0.201715 4 H s 68 -0.201702 5 Li pz + 33 0.196814 2 H s 124 0.194875 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.456746D-01 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.671009 6 Li s 102 0.342714 6 Li s + 94 0.325887 6 Li s 6 -0.171368 1 Li s + 33 -0.169734 2 H s 53 -0.169464 4 H s + 95 0.153540 6 Li px 97 0.151466 6 Li pz + 99 0.141796 6 Li px 101 0.141103 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.286703D-01 + MO Center= -8.0D-01, -2.3D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.215312 1 Li s 10 0.646524 1 Li s + 102 -0.430046 6 Li s 73 -0.352826 5 Li s + 131 -0.350443 7 Li s 33 -0.327549 2 H s + 53 -0.328910 4 H s 98 0.243378 6 Li s + 6 0.216261 1 Li s 12 -0.150475 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.147449D-01 + MO Center= -5.1D-01, -7.0D-01, -5.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.730236 1 Li s 130 0.268445 7 Li pz + 70 0.266985 5 Li px 73 -0.230866 5 Li s + 131 -0.226800 7 Li s 100 -0.210099 6 Li py + 102 -0.198641 6 Li s 129 -0.174134 7 Li py + 71 -0.171621 5 Li py 99 -0.166652 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.071088D-01 + MO Center= -1.2D-01, -4.0D-01, -1.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.685495 5 Li s 131 -1.682772 7 Li s + 17 0.588433 1 Li pz 15 -0.578855 1 Li px + 33 0.580459 2 H s 53 -0.578571 4 H s + 101 -0.328148 6 Li pz 99 0.322140 6 Li px + 128 -0.300552 7 Li px 72 0.296460 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.922434D-02 + MO Center= -2.0D-01, -1.3D+00, -1.8D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.443398 7 Li py 71 0.438168 5 Li py + 33 -0.397435 2 H s 53 0.399051 4 H s + 101 0.330786 6 Li pz 99 -0.326405 6 Li px + 70 -0.242448 5 Li px 73 -0.242654 5 Li s + 130 0.242108 7 Li pz 131 0.242058 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.747440D-02 + MO Center= 6.9D-01, -4.0D-01, 6.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.096662 6 Li s 14 -1.398669 1 Li s + 43 -0.887265 3 H s 150 0.785433 8 H s + 100 0.755462 6 Li py 103 -0.339136 6 Li px + 105 -0.333295 6 Li pz 104 0.300055 6 Li py + 131 -0.287970 7 Li s 15 -0.266137 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.794020D-02 + MO Center= -1.9D-01, -2.1D-01, -1.9D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.873661 6 Li s 14 -1.613112 1 Li s + 12 -0.596695 1 Li py 33 -0.534918 2 H s + 53 -0.536670 4 H s 72 0.451557 5 Li pz + 128 0.449799 7 Li px 103 -0.436612 6 Li px + 105 -0.428848 6 Li pz 69 0.367939 5 Li s + + Vector 17 Occ=0.000000D+00 E=-7.440256D-02 + MO Center= 4.8D-01, -1.0D+00, 4.9D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.082184 2 H s 53 -1.082342 4 H s + 131 -0.966205 7 Li s 73 0.934506 5 Li s + 101 -0.879523 6 Li pz 99 0.864623 6 Li px + 130 0.490670 7 Li pz 70 -0.487190 5 Li px + 134 0.372260 7 Li pz 74 -0.365608 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.348416D-02 + MO Center= 4.1D-01, -5.2D-01, 3.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.303841 6 Li s 73 -1.949494 5 Li s + 131 -1.930308 7 Li s 150 1.304419 8 H s + 10 1.191263 1 Li s 43 -1.088707 3 H s + 127 -0.989107 7 Li s 69 -0.980442 5 Li s + 104 0.690204 6 Li py 72 -0.665739 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.949186D-02 + MO Center= 9.2D-01, 1.4D+00, 9.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.421753 1 Li s 102 -5.271107 6 Li s + 73 -3.095000 5 Li s 131 -3.105313 7 Li s + 10 0.855130 1 Li s 16 0.838982 1 Li py + 98 0.823105 6 Li s 103 0.806154 6 Li px + 105 0.800008 6 Li pz 150 -0.714976 8 H s + + Vector 20 Occ=0.000000D+00 E=-6.566630D-02 + MO Center= -6.8D-03, 6.4D-01, -2.7D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.342056 6 Li s 73 -5.384427 5 Li s + 131 -5.355760 7 Li s 14 2.416131 1 Li s + 43 -1.779457 3 H s 150 1.357975 8 H s + 98 1.304070 6 Li s 103 -1.173063 6 Li px + 105 -1.171421 6 Li pz 76 -1.113178 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.224857D-02 + MO Center= -7.9D-01, -3.1D+00, -8.0D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.213460 1 Li s 102 -2.686077 6 Li s + 10 -1.372299 1 Li s 15 1.178005 1 Li px + 17 1.147204 1 Li pz 33 -1.067805 2 H s + 53 -1.068715 4 H s 98 0.611130 6 Li s + 11 0.546776 1 Li px 13 0.529444 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.087123D-02 + MO Center= 2.9D-01, 2.5D-01, 3.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.275416 7 Li s 73 3.140683 5 Li s + 132 -1.285582 7 Li px 76 1.256862 5 Li pz + 103 -1.259728 6 Li px 105 1.238833 6 Li pz + 99 -0.932016 6 Li px 101 0.936641 6 Li pz + 17 -0.766770 1 Li pz 128 -0.770326 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.288152D-02 + MO Center= -1.4D+00, -2.9D-02, -1.3D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.002770 6 Li s 73 -3.190022 5 Li s + 131 -3.193104 7 Li s 14 3.056967 1 Li s + 98 1.759570 6 Li s 134 1.102388 7 Li pz + 74 1.093078 5 Li px 16 1.057921 1 Li py + 17 -0.985344 1 Li pz 15 -0.978527 1 Li px + + Vector 24 Occ=0.000000D+00 E=-5.168704D-02 + MO Center= 2.8D+00, -9.0D-01, 2.8D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.930526 1 Li s 102 -12.179832 6 Li s + 10 3.609828 1 Li s 103 2.790044 6 Li px + 105 2.759815 6 Li pz 98 -2.728245 6 Li s + 15 1.885805 1 Li px 17 1.828710 1 Li pz + 73 -1.729851 5 Li s 131 -1.672019 7 Li s + + Vector 25 Occ=0.000000D+00 E=-5.044677D-02 + MO Center= -1.7D+00, 7.7D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.867285 5 Li pz 132 -0.859729 7 Li px + 72 0.760535 5 Li pz 17 -0.750300 1 Li pz + 128 -0.753925 7 Li px 15 0.707562 1 Li px + 69 0.664677 5 Li s 127 -0.651340 7 Li s + 53 -0.605028 4 H s 33 0.585686 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.660256D-02 + MO Center= -2.0D+00, -1.7D+00, -2.0D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.978440 1 Li s 102 -8.436774 6 Li s + 10 3.101391 1 Li s 15 1.972548 1 Li px + 17 1.842482 1 Li pz 73 -1.346850 5 Li s + 16 1.193715 1 Li py 131 -1.159844 7 Li s + 11 1.047225 1 Li px 13 1.022854 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.583621D-02 + MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.975213 5 Li s 131 -5.973440 7 Li s + 17 3.587377 1 Li pz 15 -3.478884 1 Li px + 103 0.727031 6 Li px 105 -0.719468 6 Li pz + 134 0.683116 7 Li pz 76 0.674644 5 Li pz + 132 -0.669457 7 Li px 74 -0.656521 5 Li px + + Vector 28 Occ=0.000000D+00 E=-4.136064D-02 + MO Center= 6.0D-01, -1.5D+00, 5.6D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.232108 1 Li pz 15 2.142614 1 Li px + 103 -1.271805 6 Li px 133 -1.234688 7 Li py + 105 1.227365 6 Li pz 75 1.210020 5 Li py + 76 0.911712 5 Li pz 132 -0.907059 7 Li px + 127 0.609370 7 Li s 69 -0.598074 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.919612D-02 + MO Center= 2.8D-01, -1.3D+00, 2.4D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.161782 1 Li s 131 -5.356974 7 Li s + 73 -5.320047 5 Li s 16 3.389424 1 Li py + 102 -3.030153 6 Li s 104 1.637754 6 Li py + 75 -1.219457 5 Li py 133 -1.198017 7 Li py + 10 -1.190571 1 Li s 17 1.075058 1 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.802238D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.946876 1 Li s 73 -10.189379 5 Li s + 131 -10.054147 7 Li s 102 4.847663 6 Li s + 16 4.332159 1 Li py 76 -2.320318 5 Li pz + 132 -2.297452 7 Li px 15 1.486245 1 Li px + 17 1.422143 1 Li pz 103 -0.912856 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.204381D-02 + MO Center= -9.6D-02, -2.1D+00, -1.1D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.887731 5 Li s 131 -36.723116 7 Li s + 17 13.763965 1 Li pz 15 -13.623406 1 Li px + 75 -5.040234 5 Li py 133 4.987176 7 Li py + 134 4.842468 7 Li pz 74 -4.776400 5 Li px + 76 4.339238 5 Li pz 132 -4.258694 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.047569D-02 + MO Center= 3.5D-01, -1.3D+00, 3.6D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.592860 1 Li s 131 -17.410313 7 Li s + 73 -16.940876 5 Li s 132 -4.693416 7 Li px + 76 -4.650614 5 Li pz 17 3.639336 1 Li pz + 15 3.518377 1 Li px 104 3.162957 6 Li py + 10 1.924332 1 Li s 134 1.670174 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-2.731842D-02 + MO Center= -1.0D+00, -7.7D-01, -9.8D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.324030 1 Li s 73 -22.150052 5 Li s + 131 -22.234457 7 Li s 16 5.768082 1 Li py + 134 5.097674 7 Li pz 74 5.008460 5 Li px + 102 -3.923909 6 Li s 76 -2.501681 5 Li pz + 132 -2.435614 7 Li px 75 2.371654 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.600455D-02 + MO Center= 9.7D-02, -5.7D-01, 8.0D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -3.998059 6 Li pz 103 3.899565 6 Li px + 15 -3.376836 1 Li px 17 3.379706 1 Li pz + 74 -3.356518 5 Li px 134 3.295473 7 Li pz + 73 3.116182 5 Li s 131 -2.795243 7 Li s + 69 1.007663 5 Li s 127 -0.993600 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.280144D-02 + MO Center= 1.4D+00, -1.2D+00, 1.4D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -49.733111 6 Li s 14 45.373498 1 Li s + 103 9.183065 6 Li px 105 9.035219 6 Li pz + 17 7.857305 1 Li pz 15 7.803759 1 Li px + 73 2.371229 5 Li s 131 2.050746 7 Li s + 150 1.795261 8 H s 98 1.602013 6 Li s + + Vector 36 Occ=0.000000D+00 E=-2.145225D-02 + MO Center= -1.6D+00, 2.9D-01, -1.5D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.570253 5 Li s 131 -17.181640 7 Li s + 76 5.176748 5 Li pz 132 -5.093601 7 Li px + 33 -2.499241 2 H s 53 2.478512 4 H s + 105 2.444715 6 Li pz 103 -2.378249 6 Li px + 15 -2.264385 1 Li px 17 2.274577 1 Li pz + + Vector 37 Occ=0.000000D+00 E=-1.970953D-02 + MO Center= -3.2D-01, -5.9D-01, -3.1D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.943108 1 Li s 10 8.921210 1 Li s + 73 -8.844712 5 Li s 131 -8.746174 7 Li s + 127 -4.644023 7 Li s 69 -4.606672 5 Li s + 102 -3.032968 6 Li s 12 2.886447 1 Li py + 98 -2.743401 6 Li s 15 2.289390 1 Li px + + Vector 38 Occ=0.000000D+00 E=-1.757816D-02 + MO Center= -4.2D-01, -6.1D-01, -4.3D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.360819 1 Li s 102 -20.394467 6 Li s + 98 -6.930295 6 Li s 17 3.970780 1 Li pz + 15 3.848231 1 Li px 33 3.784170 2 H s + 53 3.774541 4 H s 131 -3.334807 7 Li s + 73 -2.788914 5 Li s 16 2.615209 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.592419D-02 + MO Center= -4.8D-01, 1.0D+00, -5.1D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.840624 5 Li s 131 -25.566389 7 Li s + 17 11.446492 1 Li pz 15 -11.343601 1 Li px + 69 -5.369872 5 Li s 127 5.322614 7 Li s + 134 4.311867 7 Li pz 74 -4.262740 5 Li px + 75 -4.278727 5 Li py 133 4.237297 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.443794D-02 + MO Center= -1.8D+00, -1.6D-01, -1.8D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.236176 6 Li s 131 -10.973019 7 Li s + 73 -10.387289 5 Li s 10 -7.877517 1 Li s + 98 3.770100 6 Li s 14 3.242918 1 Li s + 103 -3.255480 6 Li px 105 -3.212972 6 Li pz + 132 -3.000855 7 Li px 76 -2.969374 5 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.251888D-02 + MO Center= 4.2D-01, 6.4D-01, 4.3D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.116167 1 Li s 73 -17.315466 5 Li s + 131 -17.122753 7 Li s 102 -10.245521 6 Li s + 16 6.934971 1 Li py 98 -4.364405 6 Li s + 74 4.225319 5 Li px 134 4.231006 7 Li pz + 10 3.648760 1 Li s 76 -2.232286 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 1.619142D-03 + MO Center= 3.9D-02, -1.3D+00, 4.3D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.532694 6 Li s 14 11.112801 1 Li s + 73 -10.292793 5 Li s 131 -9.924209 7 Li s + 10 6.430338 1 Li s 69 -5.278593 5 Li s + 127 -5.274714 7 Li s 98 -4.917190 6 Li s + 16 3.297084 1 Li py 33 2.367272 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.790783D-03 + MO Center= -2.9D-01, 8.8D-01, -2.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.806754 1 Li s 131 -3.252655 7 Li s + 73 -2.997613 5 Li s 69 2.971885 5 Li s + 127 2.975631 7 Li s 10 -2.755664 1 Li s + 98 2.398556 6 Li s 33 -1.191952 2 H s + 53 -1.197024 4 H s 102 -0.996560 6 Li s + + Vector 44 Occ=0.000000D+00 E= 4.543579D-03 + MO Center= -3.9D-01, -2.4D+00, -4.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.388829 7 Li s 73 19.288530 5 Li s + 17 9.230834 1 Li pz 15 -9.063317 1 Li px + 75 -2.454635 5 Li py 133 2.432900 7 Li py + 134 2.404693 7 Li pz 74 -2.352644 5 Li px + 53 2.224341 4 H s 33 -2.178997 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.526427D-03 + MO Center= -8.6D-01, -1.4D+00, -8.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.266996 5 Li s 131 -14.990195 7 Li s + 17 5.082160 1 Li pz 15 -5.031605 1 Li px + 33 -3.765519 2 H s 53 3.731414 4 H s + 75 -2.627584 5 Li py 133 2.586129 7 Li py + 76 1.662865 5 Li pz 132 -1.581629 7 Li px + + Vector 46 Occ=0.000000D+00 E= 8.891766D-03 + MO Center= -5.4D-01, -4.8D-01, -5.4D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.369028 1 Li s 73 -12.505807 5 Li s + 131 -12.478595 7 Li s 102 -6.807577 6 Li s + 15 3.123529 1 Li px 17 3.082157 1 Li pz + 76 -3.002221 5 Li pz 132 -2.966613 7 Li px + 16 2.147805 1 Li py 98 -1.965445 6 Li s + + Vector 47 Occ=0.000000D+00 E= 1.596545D-02 + MO Center= -5.5D-01, -5.0D-01, -5.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.074224 5 Li s 131 -16.054515 7 Li s + 33 -4.298719 2 H s 53 4.270981 4 H s + 17 3.924802 1 Li pz 15 -3.889012 1 Li px + 76 2.844954 5 Li pz 132 -2.831094 7 Li px + 134 2.476828 7 Li pz 74 -2.442570 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.784946D-02 + MO Center= 4.7D-01, -1.6D+00, 4.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.386463 6 Li s 131 -13.564652 7 Li s + 73 -13.394869 5 Li s 98 -8.271598 6 Li s + 14 6.318543 1 Li s 103 -3.353281 6 Li px + 132 -3.284522 7 Li px 76 -3.260767 5 Li pz + 105 -3.268850 6 Li pz 16 2.839859 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.356490D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.252954 1 Li s 102 -21.332068 6 Li s + 15 4.485892 1 Li px 17 4.391525 1 Li pz + 98 3.753649 6 Li s 103 3.728308 6 Li px + 105 3.667004 6 Li pz 10 -3.402111 1 Li s + 16 1.959985 1 Li py 127 -1.465569 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.777786D-02 + MO Center= -9.8D-01, -4.6D-01, -9.6D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.789893 5 Li s 131 -22.868495 7 Li s + 17 8.473655 1 Li pz 15 -8.288694 1 Li px + 33 4.054632 2 H s 53 -4.004961 4 H s + 134 3.935200 7 Li pz 74 -3.861646 5 Li px + 75 -2.703019 5 Li py 133 2.678034 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.850946D-02 + MO Center= 2.7D-01, -9.6D-01, 2.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.779033 5 Li s 131 -22.797175 7 Li s + 17 6.205190 1 Li pz 15 -6.076158 1 Li px + 69 -4.117061 5 Li s 76 4.116245 5 Li pz + 132 -4.102459 7 Li px 127 4.061923 7 Li s + 105 3.306673 6 Li pz 103 -3.229035 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.183372D-02 + MO Center= 4.9D-01, -1.7D+00, 4.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.086227 1 Li s 102 -11.870009 6 Li s + 131 -7.622139 7 Li s 73 -7.412116 5 Li s + 98 -6.364751 6 Li s 33 4.286394 2 H s + 53 4.207064 4 H s 17 2.281612 1 Li pz + 15 2.245153 1 Li px 103 2.035559 6 Li px + + Vector 53 Occ=0.000000D+00 E= 3.354428D-02 + MO Center= -6.4D-01, -3.8D-01, -6.7D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.415253 1 Li s 102 -14.473918 6 Li s + 73 -12.760990 5 Li s 131 -12.350993 7 Li s + 69 -4.360328 5 Li s 127 -4.372190 7 Li s + 16 4.242569 1 Li py 98 3.405259 6 Li s + 53 3.100862 4 H s 33 3.000512 2 H s + + Vector 54 Occ=0.000000D+00 E= 4.837523D-02 + MO Center= -7.7D-01, -1.8D+00, -7.6D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.705121 1 Li s 73 -15.259356 5 Li s + 131 -15.253254 7 Li s 10 -13.439571 1 Li s + 102 -8.966259 6 Li s 69 4.606063 5 Li s + 127 4.608897 7 Li s 16 4.244492 1 Li py + 98 4.034451 6 Li s 33 -3.715684 2 H s + + Vector 55 Occ=0.000000D+00 E= 6.093901D-02 + MO Center= -8.1D-01, -1.0D+00, -8.0D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.446102 1 Li s 131 -6.234324 7 Li s + 73 -6.053877 5 Li s 98 -5.514580 6 Li s + 102 5.314968 6 Li s 10 -3.363508 1 Li s + 16 2.631573 1 Li py 12 -2.521953 1 Li py + 53 2.376021 4 H s 33 2.299143 2 H s + + Vector 56 Occ=0.000000D+00 E= 6.601741D-02 + MO Center= 4.7D-02, -4.3D-01, 2.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.184524 5 Li s 131 -9.968333 7 Li s + 69 -4.741330 5 Li s 127 4.659456 7 Li s + 33 -4.622184 2 H s 53 4.618073 4 H s + 17 2.767730 1 Li pz 15 -2.734347 1 Li px + 76 2.067545 5 Li pz 132 -2.015303 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.644665D-02 + MO Center= 3.0D-01, 2.9D+00, 3.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.741318 6 Li s 14 -12.512024 1 Li s + 150 -5.235023 8 H s 43 5.158348 3 H s + 33 -3.288993 2 H s 98 3.286315 6 Li s + 53 -3.253586 4 H s 73 -2.744524 5 Li s + 103 -2.722693 6 Li px 105 -2.696232 6 Li pz + + Vector 58 Occ=0.000000D+00 E= 7.708825D-02 + MO Center= -4.6D-01, -8.8D-01, -4.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.873815 6 Li s 14 9.907387 1 Li s + 33 -6.965366 2 H s 53 -6.953150 4 H s + 10 6.813851 1 Li s 11 2.486636 1 Li px + 13 2.402507 1 Li pz 103 1.924993 6 Li px + 105 1.887969 6 Li pz 43 -1.828753 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.080843D-02 + MO Center= -6.4D-01, -1.3D+00, -6.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.326273 5 Li s 131 5.210397 7 Li s + 127 -5.144016 7 Li s 69 5.111335 5 Li s + 13 3.965268 1 Li pz 11 -3.854850 1 Li px + 15 2.923907 1 Li px 17 -2.933486 1 Li pz + 130 1.829488 7 Li pz 70 -1.789394 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.924480D-02 + MO Center= 5.2D-02, -8.3D-01, 1.4D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.998656 1 Li s 98 -6.171573 6 Li s + 131 -5.300233 7 Li s 73 -5.184336 5 Li s + 10 4.979043 1 Li s 53 3.575169 4 H s + 33 3.538617 2 H s 69 -3.519714 5 Li s + 127 -3.397799 7 Li s 99 1.733537 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.189208D-01 + MO Center= -7.0D-01, -4.9D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.969670 2 H s 53 -1.909361 4 H s + 52 0.897001 4 H s 32 -0.876015 2 H s + 13 -0.854106 1 Li pz 11 0.818597 1 Li px + 146 -0.622140 7 Li dzz 83 0.615549 5 Li dxx + 142 0.430609 7 Li dxy 87 -0.422109 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.215805D-01 + MO Center= -2.0D-01, -9.1D-01, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.330279 1 Li s 98 -1.937226 6 Li s + 53 -1.792230 4 H s 14 1.493125 1 Li s + 33 -1.462623 2 H s 131 -1.140067 7 Li s + 73 -1.034202 5 Li s 94 1.005325 6 Li s + 99 0.949119 6 Li px 11 0.911066 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.238283D-01 + MO Center= -1.6D-01, -8.3D-01, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.916903 2 H s 53 -3.743488 4 H s + 13 -1.653690 1 Li pz 11 1.561561 1 Li px + 73 0.948775 5 Li s 131 -0.893925 7 Li s + 17 0.879214 1 Li pz 15 -0.838662 1 Li px + 52 0.835551 4 H s 32 -0.812164 2 H s + + Vector 64 Occ=0.000000D+00 E= 1.365325D-01 + MO Center= -5.4D-01, -8.2D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.801033 1 Li s 98 -3.164457 6 Li s + 69 -2.559982 5 Li s 127 -2.548026 7 Li s + 53 2.157092 4 H s 33 2.129299 2 H s + 14 1.810080 1 Li s 12 1.129179 1 Li py + 6 -1.021393 1 Li s 99 1.003251 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.543515D-01 + MO Center= -6.9D-01, -5.3D-01, -6.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.388353 5 Li s 131 -3.362813 7 Li s + 33 -2.553815 2 H s 53 2.557481 4 H s + 17 1.474786 1 Li pz 15 -1.455313 1 Li px + 85 -0.943977 5 Li dxz 143 0.935402 7 Li dxz + 69 -0.755797 5 Li s 127 0.729193 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.597839D-01 + MO Center= -4.8D-01, -6.7D-01, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.394172 1 Li s 98 -3.833200 6 Li s + 33 2.778002 2 H s 53 2.715638 4 H s + 14 2.056892 1 Li s 69 -2.027601 5 Li s + 127 -2.030997 7 Li s 12 1.539172 1 Li py + 73 -1.501045 5 Li s 131 -1.443475 7 Li s + + Vector 67 Occ=0.000000D+00 E= 1.684125D-01 + MO Center= 9.6D-02, -9.3D-01, 8.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.942990 7 Li dxy 87 0.934628 5 Li dyz + 116 0.896480 6 Li dyz 113 -0.883535 6 Li dxy + 33 -0.874702 2 H s 53 0.875480 4 H s + 32 -0.822330 2 H s 52 0.817666 4 H s + 84 0.664997 5 Li dxy 145 -0.645588 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.935718D-01 + MO Center= -8.2D-02, -6.5D-01, -8.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.534079 6 Li s 10 2.377947 1 Li s + 98 -1.993170 6 Li s 73 -1.607613 5 Li s + 131 -1.584773 7 Li s 14 -1.350428 1 Li s + 87 -1.052205 5 Li dyz 142 -1.050961 7 Li dxy + 103 -0.771504 6 Li px 105 -0.762702 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.056846D-01 + MO Center= 9.1D-02, -1.2D+00, 8.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.153595 1 Li s 33 3.250325 2 H s + 53 3.217332 4 H s 69 -2.782955 5 Li s + 127 -2.788579 7 Li s 10 2.768478 1 Li s + 73 -1.951710 5 Li s 131 -1.914454 7 Li s + 98 -1.833842 6 Li s 114 1.599069 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.148246D-01 + MO Center= -4.7D-01, -1.2D+00, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.997904 2 H s 53 -3.002355 4 H s + 73 -2.654651 5 Li s 131 2.633043 7 Li s + 17 -1.578358 1 Li pz 15 1.556544 1 Li px + 9 -1.340670 1 Li pz 7 1.311364 1 Li px + 84 -1.077185 5 Li dxy 145 1.080888 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.216631D-01 + MO Center= 1.1D-01, -1.1D+00, 9.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.088656 6 Li s 14 -2.678814 1 Li s + 10 2.477910 1 Li s 69 -2.210524 5 Li s + 127 -2.213107 7 Li s 33 -1.881277 2 H s + 53 -1.872760 4 H s 131 1.695285 7 Li s + 73 1.676595 5 Li s 99 -1.463865 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.427110D-01 + MO Center= -3.1D-01, -1.4D+00, -3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.638580 1 Li s 98 -5.119633 6 Li s + 33 4.421888 2 H s 53 4.350691 4 H s + 102 -2.227765 6 Li s 6 -1.767218 1 Li s + 73 -1.538302 5 Li s 131 -1.527402 7 Li s + 99 1.337320 6 Li px 101 1.336553 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.445530D-01 + MO Center= 5.0D-02, -1.1D+00, 4.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.576354 4 H s 33 2.506442 2 H s + 69 2.489483 5 Li s 127 -2.488159 7 Li s + 131 2.449467 7 Li s 73 -2.425479 5 Li s + 52 -1.799477 4 H s 32 1.788178 2 H s + 128 -0.921643 7 Li px 72 0.915356 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.595299D-01 + MO Center= -8.7D-01, -1.2D+00, -8.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.377107 1 Li dxx 29 -1.383992 1 Li dzz + 52 -1.040345 4 H s 32 0.969983 2 H s + 127 0.934109 7 Li s 69 -0.903579 5 Li s + 33 -0.627404 2 H s 83 0.603577 5 Li dxx + 146 -0.605796 7 Li dzz 53 0.595047 4 H s + + Vector 75 Occ=0.000000D+00 E= 2.762598D-01 + MO Center= 1.3D-01, -9.1D-01, 9.9D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.211473 1 Li s 73 -4.335259 5 Li s + 131 -4.345143 7 Li s 32 4.195193 2 H s + 52 4.148740 4 H s 33 4.076166 2 H s + 53 4.077007 4 H s 94 -3.867732 6 Li s + 95 2.656973 6 Li px 97 2.597721 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 2.842532D-01 + MO Center= -6.3D-01, -9.9D-01, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.227448 1 Li s 102 -5.762044 6 Li s + 131 -2.786176 7 Li s 73 -2.764950 5 Li s + 33 -2.462972 2 H s 53 -2.426426 4 H s + 98 1.835483 6 Li s 10 1.305019 1 Li s + 27 1.136094 1 Li dyy 103 1.035091 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.004949D-01 + MO Center= -3.2D-01, -8.7D-01, -3.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.780833 5 Li s 131 -9.701526 7 Li s + 32 -4.695372 2 H s 52 4.683208 4 H s + 33 -4.422070 2 H s 53 4.403774 4 H s + 65 -3.233067 5 Li s 123 3.182931 7 Li s + 68 -2.994124 5 Li pz 124 2.952695 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.038525D-01 + MO Center= 1.2D-02, -8.4D-01, 1.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.077184 1 Li s 102 -7.918071 6 Li s + 10 -7.355972 1 Li s 94 3.643469 6 Li s + 6 -3.530387 1 Li s 98 3.416561 6 Li s + 7 -3.267375 1 Li px 9 -3.233496 1 Li pz + 95 -2.953955 6 Li px 97 -2.873564 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.271530D-01 + MO Center= -2.8D-01, -4.6D-01, -2.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.306219 6 Li s 14 -4.955060 1 Li s + 26 2.832737 1 Li dxz 123 2.814774 7 Li s + 65 2.793532 5 Li s 94 -2.804923 6 Li s + 131 -2.377135 7 Li s 73 -2.283861 5 Li s + 98 -2.197517 6 Li s 95 2.153189 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.437596D-01 + MO Center= -4.0D-01, -3.8D-01, -3.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.431444 5 Li s 131 -9.371342 7 Li s + 9 -3.071501 1 Li pz 7 3.016523 1 Li px + 32 3.019617 2 H s 52 -2.998530 4 H s + 17 2.808103 1 Li pz 15 -2.763107 1 Li px + 33 2.626050 2 H s 53 -2.613043 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.495098D-01 + MO Center= 2.3D-01, 2.7D+00, 2.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.536527 1 Li s 131 -3.798418 7 Li s + 102 -3.688434 6 Li s 73 -3.631695 5 Li s + 6 -2.109898 1 Li s 42 -1.730485 3 H s + 149 -1.533899 8 H s 98 1.497810 6 Li s + 123 1.244958 7 Li s 43 1.231702 3 H s + + Vector 82 Occ=0.000000D+00 E= 3.536931D-01 + MO Center= -2.7D-01, -6.6D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.853935 1 Li s 10 -3.735772 1 Li s + 73 -2.886184 5 Li s 131 -2.873987 7 Li s + 6 -2.725123 1 Li s 26 1.141892 1 Li dxz + 27 1.119317 1 Li dyy 127 1.056118 7 Li s + 69 1.007331 5 Li s 8 -0.769540 1 Li py + + Vector 83 Occ=0.000000D+00 E= 3.627713D-01 + MO Center= -6.7D-01, -2.8D-01, -7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.197317 1 Li dyz 25 1.187802 1 Li dxy + 7 1.167045 1 Li px 9 -1.172753 1 Li pz + 33 -1.062577 2 H s 53 1.064557 4 H s + 66 1.030227 5 Li px 126 -1.028324 7 Li pz + 131 0.958432 7 Li s 73 -0.902727 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.663284D-01 + MO Center= -7.9D-01, -8.6D-01, -7.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.614617 5 Li s 127 -1.567072 7 Li s + 13 1.090454 1 Li pz 11 -1.066268 1 Li px + 25 -1.010894 1 Li dxy 28 1.014248 1 Li dyz + 85 -0.850335 5 Li dxz 143 0.824183 7 Li dxz + 70 -0.742803 5 Li px 130 0.742675 7 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.703373D-01 + MO Center= -4.9D-01, -3.9D-01, -4.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.204643 1 Li s 102 -4.222748 6 Li s + 73 -2.329485 5 Li s 131 -2.296753 7 Li s + 15 1.064064 1 Li px 17 1.042693 1 Li pz + 16 0.897263 1 Li py 32 0.901518 2 H s + 52 0.900553 4 H s 103 0.780483 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.760659D-01 + MO Center= -4.3D-01, -9.7D-01, -4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.599137 2 H s 53 2.582545 4 H s + 10 2.210972 1 Li s 98 -2.125896 6 Li s + 6 1.742415 1 Li s 67 1.232788 5 Li py + 125 1.230002 7 Li py 32 1.105660 2 H s + 52 1.105876 4 H s 27 -1.040236 1 Li dyy + + Vector 87 Occ=0.000000D+00 E= 3.802202D-01 + MO Center= 3.0D-01, -8.8D-01, 2.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.252464 2 H s 53 -1.231507 4 H s + 131 0.700298 7 Li s 73 -0.669411 5 Li s + 101 -0.586904 6 Li pz 99 0.575650 6 Li px + 67 -0.560138 5 Li py 125 0.555658 7 Li py + 93 -0.552521 6 Li pz 91 0.542838 6 Li px + + Vector 88 Occ=0.000000D+00 E= 3.874809D-01 + MO Center= -4.1D-01, -1.4D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.497354 1 Li s 73 -4.538020 5 Li s + 131 -4.508751 7 Li s 94 -2.797793 6 Li s + 98 -2.218518 6 Li s 112 1.901242 6 Li dxx + 117 1.900247 6 Li dzz 115 1.847360 6 Li dyy + 7 -1.502440 1 Li px 16 1.493310 1 Li py + + Vector 89 Occ=0.000000D+00 E= 3.980960D-01 + MO Center= -6.0D-01, -8.8D-01, -6.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.020586 1 Li pz 7 2.977164 1 Li px + 131 2.913610 7 Li s 73 -2.833575 5 Li s + 33 -2.149108 2 H s 83 -2.077698 5 Li dxx + 53 2.067256 4 H s 146 2.063414 7 Li dzz + 66 1.991971 5 Li px 126 -1.968450 7 Li pz + + Vector 90 Occ=0.000000D+00 E= 4.006225D-01 + MO Center= 6.1D-01, -9.1D-01, 6.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.866176 1 Li s 102 -3.109683 6 Li s + 96 1.571475 6 Li py 53 1.448244 4 H s + 33 1.324431 2 H s 92 -1.072867 6 Li py + 94 -1.046802 6 Li s 100 -0.995830 6 Li py + 73 -0.920762 5 Li s 98 -0.807432 6 Li s + + Vector 91 Occ=0.000000D+00 E= 4.155923D-01 + MO Center= -4.1D-01, -1.5D+00, -4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.758943 1 Li s 26 -3.770310 1 Li dxz + 73 -3.154029 5 Li s 131 -3.134969 7 Li s + 6 -2.584602 1 Li s 10 -2.522134 1 Li s + 102 -2.223745 6 Li s 7 -1.934194 1 Li px + 9 -1.898411 1 Li pz 95 -1.885145 6 Li px + + Vector 92 Occ=0.000000D+00 E= 4.255054D-01 + MO Center= -5.9D-01, -1.7D+00, -5.9D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.003975 1 Li s 7 2.619261 1 Li px + 9 2.549920 1 Li pz 26 2.494791 1 Li dxz + 73 -2.191026 5 Li s 131 -2.180847 7 Li s + 95 2.153920 6 Li px 97 2.112824 6 Li pz + 114 -2.029704 6 Li dxz 112 -1.497065 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.407263D-01 + MO Center= -1.2D-02, -9.8D-01, -2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.343934 2 H s 52 -4.015768 4 H s + 9 -3.659030 1 Li pz 7 3.560535 1 Li px + 95 2.301512 6 Li px 97 -2.213690 6 Li pz + 13 1.727163 1 Li pz 69 1.725476 5 Li s + 127 -1.713750 7 Li s 11 -1.676189 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.459169D-01 + MO Center= -3.1D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.898117 1 Li s 52 -4.921457 4 H s + 32 -4.603544 2 H s 102 -2.790689 6 Li s + 124 2.294006 7 Li px 68 2.260656 5 Li pz + 117 2.124748 6 Li dzz 97 -2.075674 6 Li pz + 112 2.035108 6 Li dxx 95 -1.939348 6 Li px + + Vector 95 Occ=0.000000D+00 E= 4.657938D-01 + MO Center= -2.3D-01, 1.2D-01, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.502196 1 Li dxx 29 3.504673 1 Li dzz + 14 -2.453538 1 Li s 6 -2.385412 1 Li s + 98 2.328560 6 Li s 7 2.292090 1 Li px + 9 2.263004 1 Li pz 10 -2.235996 1 Li s + 27 2.128870 1 Li dyy 8 1.869052 1 Li py + + Vector 96 Occ=0.000000D+00 E= 4.691792D-01 + MO Center= 3.8D-01, 2.8D+00, 3.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.271828 7 Li s 73 2.233904 5 Li s + 32 1.953998 2 H s 52 -1.935722 4 H s + 127 1.665372 7 Li s 69 -1.656863 5 Li s + 9 -1.194386 1 Li pz 7 1.122490 1 Li px + 53 0.883379 4 H s 33 -0.852937 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.836921D-01 + MO Center= -1.1D-02, -1.1D+00, 2.3D-04, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.867513 2 H s 52 -3.806644 4 H s + 124 -1.936530 7 Li px 68 1.921970 5 Li pz + 33 -1.791536 2 H s 53 1.799157 4 H s + 141 -1.679466 7 Li dxx 88 1.664690 5 Li dzz + 123 1.183957 7 Li s 65 -1.177594 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.078123D-01 + MO Center= 1.9D-01, 1.5D+00, 2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.943534 6 Li s 102 -3.224267 6 Li s + 33 -3.161379 2 H s 53 -3.155404 4 H s + 29 -2.091206 1 Li dzz 24 -2.070128 1 Li dxx + 32 1.940657 2 H s 8 -1.924984 1 Li py + 52 1.923573 4 H s 73 1.611407 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.184966D-01 + MO Center= 3.2D-01, 2.2D+00, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.585299 6 Li s 14 -5.177716 1 Li s + 42 -3.231852 3 H s 149 2.944484 8 H s + 43 2.917283 3 H s 150 -2.815330 8 H s + 10 1.999919 1 Li s 32 -1.392455 2 H s + 52 -1.387716 4 H s 26 -1.343099 1 Li dxz + + Vector 100 Occ=0.000000D+00 E= 5.487694D-01 + MO Center= 5.9D-02, 3.0D-01, 5.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.268707 6 Li s 14 -4.254540 1 Li s + 98 2.840153 6 Li s 33 -2.666218 2 H s + 53 -2.665303 4 H s 26 2.478326 1 Li dxz + 95 2.384680 6 Li px 10 -2.346503 1 Li s + 97 2.348150 6 Li pz 149 2.244318 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.768387D-01 + MO Center= -4.4D-01, -1.3D+00, -5.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.973547 1 Li px 9 -2.892651 1 Li pz + 53 -2.572267 4 H s 131 2.352283 7 Li s + 52 2.252180 4 H s 123 2.213327 7 Li s + 65 -2.102894 5 Li s 69 1.864006 5 Li s + 33 1.813776 2 H s 32 -1.759051 2 H s + + Vector 102 Occ=0.000000D+00 E= 5.771007D-01 + MO Center= -1.2D-02, -1.0D+00, 1.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.935856 6 Li s 102 3.300215 6 Li s + 73 -3.084342 5 Li s 33 2.900707 2 H s + 14 2.654126 1 Li s 131 -2.507325 7 Li s + 6 2.480634 1 Li s 53 2.269542 4 H s + 98 -2.278052 6 Li s 32 -2.060230 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.164901D-01 + MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.043314 4 H s 32 3.004209 2 H s + 69 -1.212375 5 Li s 127 1.214162 7 Li s + 73 1.179575 5 Li s 131 -1.182748 7 Li s + 65 1.137752 5 Li s 123 -1.116362 7 Li s + 97 -0.921129 6 Li pz 95 0.875524 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.292865D-01 + MO Center= 8.7D-02, -1.1D+00, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.662514 6 Li s 32 -2.028434 2 H s + 52 -1.943531 4 H s 14 1.465435 1 Li s + 123 1.307789 7 Li s 65 1.255004 5 Li s + 98 -1.235703 6 Li s 95 -1.105175 6 Li px + 97 -1.071029 6 Li pz 10 0.814598 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.743768D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.443216 2 H s 52 -2.408807 4 H s + 9 -2.353420 1 Li pz 7 2.330178 1 Li px + 24 1.292589 1 Li dxx 29 -1.278628 1 Li dzz + 25 1.019091 1 Li dxy 28 -1.020762 1 Li dyz + 65 -0.992207 5 Li s 123 0.966722 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.055038D-01 + MO Center= -6.6D-02, -1.2D+00, 2.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.936336 2 H s 52 -1.873268 4 H s + 123 -1.207645 7 Li s 65 1.176889 5 Li s + 9 -1.094528 1 Li pz 7 1.005124 1 Li px + 69 0.961841 5 Li s 127 -0.963933 7 Li s + 29 -0.793428 1 Li dzz 24 0.770522 1 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.072728D-01 + MO Center= 3.9D-01, 2.1D+00, 3.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.504557 1 Li s 102 -1.348322 6 Li s + 6 -1.219883 1 Li s 94 0.840971 6 Li s + 7 -0.770049 1 Li px 9 -0.684419 1 Li pz + 52 0.678220 4 H s 148 0.620845 8 H s + 41 0.595482 3 H s 95 -0.555888 6 Li px + + Vector 108 Occ=0.000000D+00 E= 8.264345D-01 + MO Center= 1.3D-01, 6.6D-01, 1.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.825670 4 H s 32 1.788153 2 H s + 6 -1.291410 1 Li s 65 -1.226394 5 Li s + 123 -1.186033 7 Li s 33 -1.091311 2 H s + 53 -1.095167 4 H s 98 0.730587 6 Li s + 27 0.644287 1 Li dyy 102 -0.584561 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.332657D-01 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850407 3 H px 49 -0.849050 3 H pz + 154 -0.841493 8 H px 156 0.839539 8 H pz + 131 -0.720395 7 Li s 73 0.711407 5 Li s + 7 0.242729 1 Li px 9 -0.243032 1 Li pz + 69 -0.177510 5 Li s 127 0.166403 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.422836D-01 + MO Center= 4.2D-01, 2.6D+00, 4.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.941300 6 Li s 10 -1.245062 1 Li s + 102 -1.140264 6 Li s 48 -1.079010 3 H py + 155 1.073226 8 H py 14 1.051504 1 Li s + 52 0.897214 4 H s 32 0.857563 2 H s + 65 -0.814455 5 Li s 123 -0.791827 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.720430D-01 + MO Center= 8.0D-03, -7.9D-01, 8.7D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.624583 2 H s 53 1.609371 4 H s + 94 1.425989 6 Li s 32 -1.131242 2 H s + 52 -1.108195 4 H s 65 -1.104964 5 Li s + 123 -1.097265 7 Li s 6 0.887544 1 Li s + 115 -0.869718 6 Li dyy 27 -0.667200 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.077780D+00 + MO Center= -8.1D-01, -3.2D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.628772 7 Li dzz 77 0.615375 5 Li dxx + 136 0.582954 7 Li dxy 81 -0.558036 5 Li dyz + 137 -0.521746 7 Li dxz 138 0.492499 7 Li dyy + 32 -0.475720 2 H s 79 0.476361 5 Li dxz + 80 -0.468943 5 Li dyy 52 0.464989 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.086141D+00 + MO Center= -1.0D+00, -3.3D-01, -4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.163705 7 Li dyz 78 -0.973122 5 Li dxy + 137 0.872437 7 Li dxz 79 -0.770675 5 Li dxz + 33 -0.632258 2 H s 145 -0.600007 7 Li dyz + 53 0.573904 4 H s 84 0.496171 5 Li dxy + 143 -0.415907 7 Li dxz 85 0.366445 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087469D+00 + MO Center= -4.5D-01, -3.5D-01, -1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.280974 1 Li s 14 -0.953461 1 Li s + 10 -0.855715 1 Li s 98 0.827656 6 Li s + 78 0.814450 5 Li dxy 79 0.725522 5 Li dxz + 73 0.635652 5 Li s 139 0.631261 7 Li dyz + 131 0.589592 7 Li s 137 0.568645 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.091594D+00 + MO Center= -6.1D-01, -3.8D-01, -8.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.211713 1 Li s 6 -1.418607 1 Li s + 73 -1.147819 5 Li s 131 -1.144287 7 Li s + 78 -1.132755 5 Li dxy 139 -1.070802 7 Li dyz + 98 -0.737279 6 Li s 102 -0.726543 6 Li s + 53 0.650595 4 H s 84 0.644241 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.118952D+00 + MO Center= -6.9D-01, -3.8D-01, -6.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.362905 2 H s 53 -1.327751 4 H s + 32 1.218690 2 H s 52 -1.211460 4 H s + 95 0.816723 6 Li px 97 -0.820226 6 Li pz + 136 -0.667720 7 Li dxy 81 0.649005 5 Li dyz + 138 0.607534 7 Li dyy 80 -0.602246 5 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.122308D+00 + MO Center= -6.5D-01, -4.8D-01, -6.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.780892 1 Li s 98 -2.423254 6 Li s + 10 1.972898 1 Li s 123 -1.551469 7 Li s + 33 1.445122 2 H s 27 -1.420815 1 Li dyy + 65 -1.361081 5 Li s 53 1.346642 4 H s + 24 -0.950352 1 Li dxx 29 -0.939679 1 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.125621D+00 + MO Center= -3.0D-02, -7.8D-01, -3.3D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.846721 5 Li s 123 -2.731162 7 Li s + 73 -1.546499 5 Li s 131 1.530206 7 Li s + 53 -1.471045 4 H s 33 1.381457 2 H s + 69 1.036655 5 Li s 83 -0.972742 5 Li dxx + 127 -0.972777 7 Li s 146 0.969314 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.130494D+00 + MO Center= 1.5D-01, -9.6D-01, 1.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.996260 1 Li s 94 -2.845721 6 Li s + 65 -2.410256 5 Li s 123 -2.408292 7 Li s + 98 -1.916537 6 Li s 10 1.407146 1 Li s + 53 1.302803 4 H s 33 1.295142 2 H s + 115 1.299142 6 Li dyy 102 0.913751 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.143240D+00 + MO Center= 2.6D-01, -9.7D-01, 2.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.706213 1 Li s 6 2.464963 1 Li s + 33 -1.899694 2 H s 53 -1.908503 4 H s + 14 -1.372078 1 Li s 131 1.133901 7 Li s + 73 1.101778 5 Li s 94 1.103707 6 Li s + 102 -1.057083 6 Li s 52 -1.014714 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.152026D+00 + MO Center= -7.3D-01, -4.1D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.254093 5 Li s 131 -1.226059 7 Li s + 65 -1.084369 5 Li s 123 1.082249 7 Li s + 7 1.013009 1 Li px 9 -1.012078 1 Li pz + 69 -0.966629 5 Li s 127 0.957755 7 Li s + 85 0.905407 5 Li dxz 143 -0.890611 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.158611D+00 + MO Center= 4.3D-01, -1.1D+00, 4.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.529832 1 Li s 14 -1.961104 1 Li s + 10 1.713867 1 Li s 98 0.979890 6 Li s + 108 0.937598 6 Li dxz 27 -0.929339 1 Li dyy + 107 0.929301 6 Li dxy 110 0.901997 6 Li dyz + 53 -0.889047 4 H s 33 -0.880152 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.165591D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.413666 6 Li dyz 107 1.376019 6 Li dxy + 53 -1.321504 4 H s 33 1.299268 2 H s + 52 -1.136019 4 H s 32 1.075355 2 H s + 131 1.015481 7 Li s 73 -1.008586 5 Li s + 69 0.786314 5 Li s 113 -0.784747 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.167446D+00 + MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.803529 6 Li s 108 1.039921 6 Li dxz + 112 -0.987596 6 Li dxx 117 -0.961132 6 Li dzz + 6 0.873191 1 Li s 114 -0.818463 6 Li dxz + 21 -0.749417 1 Li dyy 19 -0.713095 1 Li dxy + 22 -0.691785 1 Li dyz 32 0.646194 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.193094D+00 + MO Center= 2.2D-01, -1.3D+00, 2.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.028315 6 Li s 6 -2.457923 1 Li s + 65 -2.298469 5 Li s 123 -2.283240 7 Li s + 102 -1.630564 6 Li s 98 1.561194 6 Li s + 14 1.424194 1 Li s 108 -1.232427 6 Li dxz + 114 1.231313 6 Li dxz 115 -1.208403 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.201013D+00 + MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.934460 6 Li s 10 -2.186108 1 Li s + 6 -1.527861 1 Li s 115 -1.251547 6 Li dyy + 65 -1.121651 5 Li s 123 -1.121731 7 Li s + 117 -1.090124 6 Li dzz 112 -1.083661 6 Li dxx + 26 -1.002097 1 Li dxz 19 0.917156 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.252862D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.327634 5 Li s 123 -2.306514 7 Li s + 9 1.392055 1 Li pz 52 1.384434 4 H s + 32 -1.377166 2 H s 7 -1.360357 1 Li px + 28 1.241828 1 Li dyz 25 -1.220266 1 Li dxy + 73 -1.216753 5 Li s 131 1.218083 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.259820D+00 + MO Center= -7.3D-01, -1.3D+00, -7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.438558 6 Li s 65 3.163905 5 Li s + 123 3.051583 7 Li s 6 1.816986 1 Li s + 14 1.614641 1 Li s 20 -1.382619 1 Li dxz + 88 -1.254421 5 Li dzz 26 1.217818 1 Li dxz + 141 -1.212902 7 Li dxx 83 -1.138002 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.276355D+00 + MO Center= -8.3D-01, -1.4D+00, -8.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.650693 7 Li s 65 3.614022 5 Li s + 28 1.301374 1 Li dyz 25 -1.287883 1 Li dxy + 131 1.214423 7 Li s 73 -1.199307 5 Li s + 22 -1.114924 1 Li dyz 19 1.102587 1 Li dxy + 9 1.077576 1 Li pz 7 -1.065252 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.324101D+00 + MO Center= 4.5D-01, 3.0D+00, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.168065 3 H s 148 -6.170501 8 H s + 47 2.713804 3 H px 49 2.710759 3 H pz + 154 2.713174 8 H px 156 2.710341 8 H pz + 102 -1.712935 6 Li s 123 -1.428943 7 Li s + 65 -1.419656 5 Li s 14 1.176173 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.348004D+00 + MO Center= 6.1D-04, -7.2D-01, -3.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.786072 3 H s 148 -1.776297 8 H s + 65 1.135778 5 Li s 123 1.095799 7 Li s + 14 0.902723 1 Li s 26 -0.888102 1 Li dxz + 98 -0.850728 6 Li s 47 0.785683 3 H px + 154 0.789269 8 H px 49 0.784996 3 H pz + + Vector 132 Occ=0.000000D+00 E= 1.402983D+00 + MO Center= 1.1D-01, -1.0D+00, 1.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.341537 7 Li s 65 6.297719 5 Li s + 146 2.400692 7 Li dzz 83 -2.382269 5 Li dxx + 144 2.269448 7 Li dyy 86 -2.256236 5 Li dyy + 88 -2.168510 5 Li dzz 141 2.178624 7 Li dxx + 135 1.427056 7 Li dxx 82 -1.417051 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450367D+00 + MO Center= -6.6D-01, -6.1D-01, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.836182 7 Li s 65 13.357086 5 Li s + 6 8.432428 1 Li s 94 6.371416 6 Li s + 141 -4.879492 7 Li dxx 88 -4.722936 5 Li dzz + 144 -4.629297 7 Li dyy 146 -4.646578 7 Li dzz + 83 -4.487630 5 Li dxx 86 -4.476963 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.459413D+00 + MO Center= -5.5D-01, -4.4D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.328748 5 Li s 123 -13.933186 7 Li s + 88 -4.899293 5 Li dzz 141 4.758062 7 Li dxx + 83 -4.687048 5 Li dxx 86 -4.673138 5 Li dyy + 144 4.536882 7 Li dyy 146 4.555903 7 Li dzz + 77 -2.558864 5 Li dxx 61 -2.477898 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.517510D+00 + MO Center= 6.5D-01, -1.2D+00, 6.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.100423 6 Li s 112 -7.051984 6 Li dxx + 117 -7.041058 6 Li dzz 65 -6.535855 5 Li s + 115 -6.530989 6 Li dyy 123 -6.444411 7 Li s + 6 5.989399 1 Li s 109 -3.636489 6 Li dyy + 90 -3.515980 6 Li s 106 -3.248236 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.569720D+00 + MO Center= -6.3D-01, -1.5D+00, -6.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.816643 1 Li s 94 -8.057290 6 Li s + 24 -7.483432 1 Li dxx 29 -7.486945 1 Li dzz + 27 -6.820278 1 Li dyy 65 -4.485010 5 Li s + 123 -4.462813 7 Li s 21 -3.737866 1 Li dyy + 2 -3.647777 1 Li s 18 -3.398753 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241777D+00 + MO Center= 5.5D-01, 3.5D+00, 5.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.879466 1 Li s 148 1.494579 8 H s + 102 -1.451177 6 Li s 41 1.387896 3 H s + 73 -1.321564 5 Li s 131 -1.326415 7 Li s + 147 -1.139039 8 H s 40 -1.100758 3 H s + 42 -1.074604 3 H s 149 -1.077226 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.357926D+00 + MO Center= 5.3D-01, 3.3D+00, 5.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.594479 3 H s 148 -3.611228 8 H s + 102 3.514268 6 Li s 14 -2.072165 1 Li s + 149 2.022859 8 H s 42 -2.011724 3 H s + 150 -1.599080 8 H s 43 1.563060 3 H s + 147 1.078196 8 H s 40 -1.069473 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.364864D+00 + MO Center= 1.4D-01, -1.0D+00, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.990825 2 H s 52 3.004430 4 H s + 51 -1.954149 4 H s 31 -1.943206 2 H s + 53 -1.688308 4 H s 33 -1.677249 2 H s + 98 1.230144 6 Li s 50 1.139122 4 H s + 30 1.132655 2 H s 102 -1.110103 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.388164D+00 + MO Center= 1.3D-01, -1.3D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.296240 2 H s 52 -3.268770 4 H s + 31 -2.015837 2 H s 51 2.002029 4 H s + 33 -1.242232 2 H s 53 1.240676 4 H s + 30 1.171457 2 H s 50 -1.163704 4 H s + 95 0.688472 6 Li px 97 -0.690253 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.216411D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.559219 3 H s 148 0.557695 8 H s + 44 0.521787 3 H px 46 0.521160 3 H pz + 151 -0.521888 8 H px 153 -0.521368 8 H pz + 14 0.445713 1 Li s 47 -0.388309 3 H px + 49 -0.387874 3 H pz 154 0.388822 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539885D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595797 8 H px 153 -0.596174 8 H pz + 44 0.588026 3 H px 46 -0.588563 3 H pz + 127 -0.403828 7 Li s 69 0.396455 5 Li s + 156 0.289971 8 H pz 47 -0.288445 3 H px + 49 0.288755 3 H pz 154 -0.289847 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.564297D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.970397 6 Li s 45 -0.846492 3 H py + 152 -0.834062 8 H py 33 -0.535803 2 H s + 53 -0.537290 4 H s 48 0.426079 3 H py + 14 -0.421531 1 Li s 155 0.419086 8 H py + 94 0.410127 6 Li s 65 0.347419 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.719468D+00 + MO Center= 1.3D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932890 2 H s 52 -0.932804 4 H s + 35 -0.843963 2 H py 55 0.843347 4 H py + 38 0.556872 2 H py 58 -0.556339 4 H py + 97 -0.304638 6 Li pz 95 0.299053 6 Li px + 68 0.296464 5 Li pz 124 -0.294918 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.742079D+00 + MO Center= 1.3D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.863243 2 H py 55 -0.860831 4 H py + 32 0.802248 2 H s 52 0.794246 4 H s + 38 0.582779 2 H py 58 0.580995 4 H py + 94 -0.427430 6 Li s 95 0.417731 6 Li px + 97 0.409517 6 Li pz 68 -0.372766 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.815562D+00 + MO Center= 1.1D-01, -1.2D+00, 7.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.448188 1 Li s 14 -0.980455 1 Li s + 54 -0.847647 4 H px 36 -0.831856 2 H pz + 52 -0.664712 4 H s 32 -0.645611 2 H s + 57 0.641624 4 H px 39 0.629548 2 H pz + 10 -0.612821 1 Li s 7 0.568296 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.827724D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644729 3 H px 46 -0.644852 3 H pz + 151 -0.636124 8 H px 153 0.636312 8 H pz + 47 -0.468306 3 H px 49 0.468406 3 H pz + 154 0.462469 8 H px 156 -0.462600 8 H pz + 131 0.247973 7 Li s 73 -0.244750 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.834032D+00 + MO Center= 5.3D-01, 3.3D+00, 5.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.895146 8 H py 45 0.888292 3 H py + 155 0.656371 8 H py 48 -0.652210 3 H py + 98 0.572070 6 Li s 6 -0.455265 1 Li s + 14 0.404807 1 Li s 10 -0.322914 1 Li s + 102 -0.253880 6 Li s 52 0.236991 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.837337D+00 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.079904 2 H s 52 -1.074048 4 H s + 36 0.900945 2 H pz 9 -0.892560 1 Li pz + 54 -0.890013 4 H px 7 0.870595 1 Li px + 39 -0.702291 2 H pz 57 0.693818 4 H px + 13 0.438555 1 Li pz 11 -0.427364 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.955080D+00 + MO Center= 3.6D-01, -1.3D+00, -1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.181231 6 Li s 56 0.898208 4 H pz + 65 -0.866136 5 Li s 59 -0.788477 4 H pz + 34 0.736949 2 H px 123 -0.677670 7 Li s + 37 -0.646755 2 H px 115 -0.608497 6 Li dyy + 14 0.561990 1 Li s 6 0.536633 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.958801D+00 + MO Center= -7.8D-02, -1.3D+00, 2.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.158483 7 Li s 65 -1.015251 5 Li s + 34 -0.961332 2 H px 37 0.846802 2 H px + 56 0.813340 4 H pz 59 -0.716000 4 H pz + 73 0.363101 5 Li s 131 -0.346032 7 Li s + 95 0.275576 6 Li px 144 -0.270339 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.286883D+00 + MO Center= -3.5D-01, -7.6D-01, -3.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.754377 7 Li s 65 2.740339 5 Li s + 94 2.533453 6 Li s 6 -1.719116 1 Li s + 118 -0.910359 7 Li s 60 -0.905533 5 Li s + 89 -0.775306 6 Li s 119 0.700243 7 Li s + 61 0.696622 5 Li s 144 -0.698274 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317879D+00 + MO Center= -7.1D-01, -3.5D-01, -7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.310058 5 Li s 123 -3.300688 7 Li s + 60 -1.142423 5 Li s 118 1.138995 7 Li s + 73 1.117616 5 Li s 131 -1.114148 7 Li s + 61 0.895542 5 Li s 119 -0.892722 7 Li s + 86 -0.864117 5 Li dyy 88 -0.863669 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368662D+00 + MO Center= -2.4D-01, -1.1D+00, -2.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.504793 1 Li s 94 -1.908049 6 Li s + 65 1.709609 5 Li s 123 1.700389 7 Li s + 14 1.258962 1 Li s 102 -1.063407 6 Li s + 1 -0.916694 1 Li s 89 0.878642 6 Li s + 90 -0.780463 6 Li s 2 0.741204 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.400803D+00 + MO Center= -7.7D-03, -1.5D+00, -1.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.359240 1 Li s 94 2.875480 6 Li s + 1 -1.164494 1 Li s 14 1.129591 1 Li s + 89 -1.070530 6 Li s 2 0.920168 1 Li s + 24 -0.880467 1 Li dxx 29 -0.879885 1 Li dzz + 27 -0.871903 1 Li dyy 90 0.875877 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.016362D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.626036 3 H s 148 -1.627746 8 H s + 102 -1.169863 6 Li s 47 0.940225 3 H px + 49 0.939194 3 H pz 154 0.940281 8 H px + 156 0.939235 8 H pz 44 -0.824629 3 H px + 46 -0.823720 3 H pz 151 -0.824601 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.908 0.792 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.893 0.774 0.861 0.935 0.974 0.946 0.706 0.852 0.642 0.603 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.624 0.738 0.872 0.760 0.643 0.773 0.810 0.946 0.743 0.723 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.915 0.895 0.913 0.894 0.862 0.930 0.885 0.859 0.930 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 46 45 43 47 49 51 48 + overlap 0.938 0.827 0.703 0.653 0.759 0.831 0.847 0.669 0.849 0.740 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 50 52 54 55 56 58 57 59 60 + overlap 0.752 0.825 0.858 0.946 0.907 0.963 0.942 0.980 0.974 0.943 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.964 0.938 0.965 0.957 0.971 0.989 0.978 0.926 0.927 0.977 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 76 75 78 77 79 81 + overlap 0.990 0.961 0.988 0.972 0.954 0.969 0.964 0.973 0.895 0.967 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 90 89 + overlap 0.973 0.855 0.948 0.808 0.768 0.704 0.920 0.733 0.975 0.890 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.854 0.798 0.985 0.826 0.996 0.939 0.996 0.981 0.984 0.992 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.991 0.988 0.999 0.999 0.997 0.992 0.995 0.968 1.000 0.969 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 120 118 119 123 + overlap 0.991 0.955 0.795 0.932 0.704 0.629 0.642 0.821 0.741 0.842 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 117 116 121 124 125 126 127 128 129 130 + overlap 0.552 0.618 0.827 0.621 0.691 0.792 0.998 0.992 0.997 0.989 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.986 0.993 0.962 0.992 0.947 0.981 1.000 0.992 0.991 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 0.999 0.941 0.999 0.942 0.999 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.997 1.000 0.978 0.978 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.46609302 y = -1.25358086 z = -0.46576387 + + moments of inertia (a.u.) + ------------------ + 475.783401630130 -6.640096080603 141.613965653898 + -6.640096080603 605.126181364777 -5.796220857017 + 141.613965653898 -5.796220857017 470.453802026142 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.316587 4.123851 1.141341 -4.948605 + 1 0 1 0 -1.283503 6.089617 5.128157 -12.501278 + 1 0 0 1 0.301378 4.085577 1.155599 -4.939798 + + 2 2 0 0 1.816256 -78.223054 -57.816898 137.856208 + 2 1 1 0 -0.650680 -10.711160 -7.886356 17.946836 + 2 1 0 1 -13.025446 22.291131 25.683170 -60.999746 + 2 0 2 0 -11.363720 -85.004296 -77.850082 151.490659 + 2 0 1 1 -0.750163 -10.648662 -7.900718 17.799218 + 2 0 0 2 2.356243 -79.137711 -58.847903 140.341857 + + Line search: + step= 1.00 grad=-2.8D-04 hess= 8.7D-05 energy= -29.706777 mode=downhill + new step= 1.59 predicted energy= -29.706807 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -0.99694069 -1.62274615 -0.99150908 + 2 h 1.0000 -0.98845606 -1.32744861 1.23379482 + 3 h 1.0000 0.25431184 3.54310497 0.26916413 + 4 h 1.0000 1.22877769 -1.31604714 -1.01869598 + 5 li 3.0000 1.30968496 -0.32762514 -2.80714007 + 6 li 3.0000 1.15557386 -1.39294442 1.13270156 + 7 li 3.0000 -2.78153240 -0.34362277 1.35307958 + 8 h 1.0000 0.84332729 3.49752136 0.85756452 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.4370082757 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.9164661621 -12.5925384308 -4.9071961497 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 148.3 + Time prior to 1st pass: 148.3 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7067970411 -4.61D+01 1.31D-04 1.09D-05 148.6 + 6.59D-05 1.04D-05 + d= 0,ls=0.0,diis 2 -29.7068038464 -6.81D-06 3.72D-05 1.63D-06 148.8 + 1.72D-05 1.53D-06 + d= 0,ls=0.0,diis 3 -29.7068047966 -9.50D-07 3.79D-05 3.62D-07 149.0 + 6.31D-06 2.58D-07 + d= 0,ls=0.0,diis 4 -29.7068047623 3.43D-08 2.57D-05 2.79D-07 149.2 + 3.00D-06 1.18D-07 + d= 0,ls=0.0,diis 5 -29.7068054776 -7.15D-07 5.84D-06 2.14D-08 149.5 + 1.04D-06 1.11D-08 + + + Total DFT energy = -29.706805477604 + One electron energy = -71.650431497534 + Coulomb energy = 31.341517729008 + Exchange-Corr. energy = -5.834899984791 + Nuclear repulsion energy = 16.437008275714 + + Numeric. integr. density = 15.000002545783 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781436D+00 + MO Center= -2.8D+00, -3.4D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587320 7 Li s 119 0.436019 7 Li s + 123 0.088910 7 Li s 131 -0.043541 7 Li s + 73 0.041294 5 Li s 141 -0.037202 7 Li dxx + 146 -0.036687 7 Li dzz 144 -0.035468 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781195D+00 + MO Center= 1.3D+00, -3.3D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587314 5 Li s 61 0.436031 5 Li s + 65 0.088698 5 Li s 73 -0.043759 5 Li s + 131 0.041524 7 Li s 88 -0.037230 5 Li dzz + 83 -0.036591 5 Li dxx 86 -0.035462 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.775006D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587370 6 Li s 90 0.435462 6 Li s + 94 0.085033 6 Li s 112 -0.039513 6 Li dxx + 117 -0.039416 6 Li dzz 115 -0.035308 6 Li dyy + 102 -0.030858 6 Li s 73 0.026993 5 Li s + 131 0.027007 7 Li s 14 -0.025763 1 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748974D+00 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588053 1 Li s 2 0.431608 1 Li s + 6 0.106884 1 Li s 14 -0.057841 1 Li s + 24 -0.047115 1 Li dxx 29 -0.047147 1 Li dzz + 27 -0.043132 1 Li dyy 10 0.039020 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.568994D-01 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246880 3 H s 148 0.246357 8 H s + 149 0.193695 8 H s 42 0.190783 3 H s + 40 0.182401 3 H s 147 0.182790 8 H s + 14 -0.163794 1 Li s 73 0.069067 5 Li s + 131 0.069069 7 Li s 10 -0.050648 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.906665D-01 + MO Center= 3.3D-02, -1.3D+00, 3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.256590 2 H s 52 0.254299 4 H s + 94 0.237672 6 Li s 6 0.195924 1 Li s + 31 0.167943 2 H s 51 0.166643 4 H s + 123 0.116321 7 Li s 65 0.115523 5 Li s + 30 0.112773 2 H s 50 0.111941 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.612280D-01 + MO Center= 4.8D-02, -1.3D+00, 2.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.308767 2 H s 52 -0.310181 4 H s + 51 -0.188422 4 H s 31 0.187387 2 H s + 65 -0.162674 5 Li s 123 0.161616 7 Li s + 50 -0.123316 4 H s 30 0.122600 2 H s + 73 0.063754 5 Li s 131 -0.063898 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.672446D-01 + MO Center= -1.5D+00, -5.4D-01, -1.5D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.345524 1 Li s 102 -0.323710 6 Li s + 14 0.312478 1 Li s 65 0.227337 5 Li s + 123 0.228304 7 Li s 6 0.207700 1 Li s + 98 -0.198669 6 Li s 94 -0.153767 6 Li s + 66 -0.148442 5 Li px 126 -0.146920 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.437698D-01 + MO Center= -1.4D+00, -1.0D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.526867 5 Li s 131 -0.526707 7 Li s + 123 -0.321713 7 Li s 65 0.319564 5 Li s + 127 -0.320069 7 Li s 69 0.317692 5 Li s + 124 0.155943 7 Li px 68 -0.152767 5 Li pz + 17 0.137569 1 Li pz 15 -0.135404 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.302181D-01 + MO Center= 7.3D-01, -3.7D-01, 7.2D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.734929 6 Li s 69 0.301952 5 Li s + 127 0.299835 7 Li s 94 0.276934 6 Li s + 6 -0.230120 1 Li s 73 -0.219829 5 Li s + 131 -0.219237 7 Li s 98 0.186247 6 Li s + 99 0.170853 6 Li px 101 0.170816 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.213144D-01 + MO Center= -2.2D-01, -2.3D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.244219 1 Li s 73 -1.097614 5 Li s + 131 -1.085737 7 Li s 98 0.411301 6 Li s + 16 0.269227 1 Li py 10 0.238915 1 Li s + 76 -0.196275 5 Li pz 132 -0.192106 7 Li px + 33 -0.189999 2 H s 53 -0.188356 4 H s + + Vector 12 Occ=0.000000D+00 E=-1.149140D-01 + MO Center= 3.3D-01, -7.1D-01, 3.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.458419 6 Li s 14 -0.643886 1 Li s + 73 -0.423472 5 Li s 131 -0.423867 7 Li s + 99 0.273250 6 Li px 101 0.270637 6 Li pz + 94 0.251778 6 Li s 10 0.241341 1 Li s + 103 -0.193662 6 Li px 105 -0.189999 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.117404D-01 + MO Center= 2.6D-01, -2.5D-01, 2.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.017259 5 Li s 131 -2.021608 7 Li s + 17 0.644480 1 Li pz 15 -0.632876 1 Li px + 33 0.450315 2 H s 53 -0.451694 4 H s + 70 0.341212 5 Li px 130 -0.339887 7 Li pz + 76 0.308217 5 Li pz 132 -0.306937 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.393125D-02 + MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.441474 5 Li py 129 -0.442864 7 Li py + 73 0.215825 5 Li s 131 -0.203351 7 Li s + 53 0.197232 4 H s 133 -0.196258 7 Li py + 15 -0.193750 1 Li px 17 0.194631 1 Li pz + 33 -0.193964 2 H s 75 0.194647 5 Li py + + Vector 15 Occ=0.000000D+00 E=-9.218105D-02 + MO Center= 6.3D-01, -5.5D-01, 6.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.482635 6 Li s 14 2.299298 1 Li s + 150 -0.638768 8 H s 43 0.634062 3 H s + 100 -0.592059 6 Li py 104 -0.506308 6 Li py + 15 0.418183 1 Li px 17 0.410458 1 Li pz + 103 0.392313 6 Li px 105 0.384009 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.221016D-02 + MO Center= -9.8D-02, 1.5D-01, -9.1D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.608337 6 Li s 14 -0.527751 1 Li s + 10 -0.399698 1 Li s 131 -0.401630 7 Li s + 73 -0.397338 5 Li s 150 -0.356728 8 H s + 53 0.352773 4 H s 33 0.350375 2 H s + 12 0.344502 1 Li py 16 0.331580 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.886026D-02 + MO Center= -3.8D-01, -3.4D-01, -3.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.873336 2 H s 53 0.855033 4 H s + 127 -0.820658 7 Li s 69 -0.812000 5 Li s + 73 0.634943 5 Li s 131 0.629805 7 Li s + 128 -0.563806 7 Li px 16 -0.557758 1 Li py + 72 -0.551075 5 Li pz 14 -0.538287 1 Li s + + Vector 18 Occ=0.000000D+00 E=-7.526562D-02 + MO Center= 7.7D-01, -9.4D-01, 7.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.421462 4 H s 33 1.411833 2 H s + 101 -0.777063 6 Li pz 99 0.764281 6 Li px + 105 -0.643323 6 Li pz 103 0.624181 6 Li px + 72 0.529668 5 Li pz 128 -0.515190 7 Li px + 69 0.459741 5 Li s 73 -0.459936 5 Li s + + Vector 19 Occ=0.000000D+00 E=-7.178158D-02 + MO Center= -6.6D-01, -1.6D+00, -6.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.083799 1 Li s 102 -6.094658 6 Li s + 73 -2.346473 5 Li s 131 -2.345378 7 Li s + 98 0.966695 6 Li s 103 0.867876 6 Li px + 105 0.855268 6 Li pz 15 0.776592 1 Li px + 17 0.763134 1 Li pz 10 -0.754741 1 Li s + + Vector 20 Occ=0.000000D+00 E=-7.015507D-02 + MO Center= -1.4D+00, 2.6D-01, -1.4D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.711097 1 Li s 131 -4.634128 7 Li s + 73 -4.594869 5 Li s 102 3.550960 6 Li s + 43 -0.927076 3 H s 76 -0.877462 5 Li pz + 104 0.874757 6 Li py 132 -0.872370 7 Li px + 150 0.859723 8 H s 98 0.719281 6 Li s + + Vector 21 Occ=0.000000D+00 E=-6.650467D-02 + MO Center= 4.3D-01, -1.8D+00, 4.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.777252 6 Li s 98 -0.881140 6 Li s + 73 -0.719894 5 Li s 150 0.708066 8 H s + 104 0.646969 6 Li py 131 -0.647235 7 Li s + 13 0.637084 1 Li pz 11 0.630220 1 Li px + 76 -0.615156 5 Li pz 132 -0.603544 7 Li px + + Vector 22 Occ=0.000000D+00 E=-6.528035D-02 + MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.560425 5 Li s 131 -2.513331 7 Li s + 69 -1.440128 5 Li s 127 1.430100 7 Li s + 74 -0.772790 5 Li px 134 0.751354 7 Li pz + 53 0.310350 4 H s 33 -0.308581 2 H s + 11 0.283266 1 Li px 129 -0.277423 7 Li py + + Vector 23 Occ=0.000000D+00 E=-6.308870D-02 + MO Center= 8.5D-02, 6.0D-01, 1.4D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.315453 6 Li pz 103 1.290116 6 Li px + 17 1.132249 1 Li pz 15 -1.122519 1 Li px + 73 -1.088179 5 Li s 76 -1.089808 5 Li pz + 132 1.081541 7 Li px 131 0.976277 7 Li s + 134 0.838087 7 Li pz 74 -0.811519 5 Li px + + Vector 24 Occ=0.000000D+00 E=-5.982998D-02 + MO Center= -9.4D-01, 7.6D-01, -9.8D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.924214 1 Li s 73 -6.749775 5 Li s + 131 -6.746109 7 Li s 10 3.889605 1 Li s + 76 -1.836094 5 Li pz 132 -1.830564 7 Li px + 102 1.607967 6 Li s 134 1.552012 7 Li pz + 74 1.536512 5 Li px 69 -1.440578 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.772246D-02 + MO Center= -1.2D-02, -1.6D+00, -2.2D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.239029 1 Li s 73 -8.450165 5 Li s + 131 -8.454158 7 Li s 102 5.501354 6 Li s + 16 1.960513 1 Li py 134 1.695465 7 Li pz + 74 1.674982 5 Li px 15 -1.529112 1 Li px + 17 -1.489384 1 Li pz 76 -1.138394 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.497750D-02 + MO Center= 7.4D-02, -4.9D-01, 8.8D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.864150 6 Li s 14 -11.946869 1 Li s + 131 -4.897503 7 Li s 73 -4.774511 5 Li s + 103 -3.988192 6 Li px 105 -3.953686 6 Li pz + 15 -3.381605 1 Li px 17 -3.231840 1 Li pz + 10 -3.130170 1 Li s 98 2.563659 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.318942D-02 + MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.686915 5 Li s 131 -5.464670 7 Li s + 17 5.261427 1 Li pz 15 -5.103141 1 Li px + 103 1.686760 6 Li px 105 -1.620996 6 Li pz + 74 -0.938223 5 Li px 134 0.898795 7 Li pz + 72 -0.739859 5 Li pz 128 0.740561 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.904549D-02 + MO Center= -1.1D-01, -1.4D+00, -1.0D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.148755 1 Li pz 15 3.063520 1 Li px + 73 -2.756523 5 Li s 131 2.739412 7 Li s + 133 -1.556324 7 Li py 75 1.524948 5 Li py + 76 0.916986 5 Li pz 132 -0.891310 7 Li px + 103 -0.700678 6 Li px 105 0.681770 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.750723D-02 + MO Center= -9.2D-02, -1.2D+00, -1.0D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.887641 6 Li s 73 -5.023990 5 Li s + 131 -4.878776 7 Li s 14 2.023438 1 Li s + 132 -1.772641 7 Li px 76 -1.750493 5 Li pz + 98 1.335804 6 Li s 103 -1.233993 6 Li px + 105 -1.201326 6 Li pz 104 -1.082669 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.442497D-02 + MO Center= -8.4D-01, -2.3D+00, -8.4D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.996681 1 Li s 102 -10.133175 6 Li s + 73 -8.559584 5 Li s 131 -8.510840 7 Li s + 16 5.319007 1 Li py 15 3.561172 1 Li px + 17 3.537234 1 Li pz 10 1.763233 1 Li s + 76 -1.683110 5 Li pz 103 1.676091 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.708087D-02 + MO Center= -4.4D-01, -1.5D+00, -4.5D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.220588 5 Li s 131 -38.032888 7 Li s + 17 14.892816 1 Li pz 15 -14.699140 1 Li px + 134 5.902570 7 Li pz 74 -5.844829 5 Li px + 75 -4.984171 5 Li py 133 4.920607 7 Li py + 76 3.966761 5 Li pz 132 -3.869355 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.593456D-02 + MO Center= 3.2D-01, -1.7D+00, 3.1D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.488820 6 Li s 131 -8.630006 7 Li s + 73 -8.168099 5 Li s 14 4.131182 1 Li s + 132 -3.258709 7 Li px 76 -3.200702 5 Li pz + 104 2.840900 6 Li py 10 1.879673 1 Li s + 103 -1.712206 6 Li px 105 -1.705587 6 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.253868D-02 + MO Center= 1.5D+00, -1.6D+00, 1.8D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.059935 6 Li px 105 -3.950113 6 Li pz + 14 3.783494 1 Li s 73 -3.232465 5 Li s + 134 2.710030 7 Li pz 74 -2.058452 5 Li px + 17 1.571835 1 Li pz 76 -1.256039 5 Li pz + 15 -1.232454 1 Li px 101 1.184591 6 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.232218D-02 + MO Center= -7.7D-01, -1.1D+00, -1.1D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 65.142717 1 Li s 131 -28.127407 7 Li s + 73 -27.650673 5 Li s 102 -7.991946 6 Li s + 16 7.524839 1 Li py 74 5.931780 5 Li px + 134 5.778345 7 Li pz 132 -3.718074 7 Li px + 76 -3.640718 5 Li pz 133 2.608008 7 Li py + + Vector 35 Occ=0.000000D+00 E=-2.728395D-02 + MO Center= -5.3D-01, -1.1D+00, -5.0D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 53.762068 1 Li s 102 -41.945210 6 Li s + 15 8.611742 1 Li px 17 8.152959 1 Li pz + 103 7.528687 6 Li px 105 7.317555 6 Li pz + 73 -6.343939 5 Li s 131 -5.017748 7 Li s + 16 1.996275 1 Li py 43 -1.546375 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.690403D-02 + MO Center= -1.5D+00, 6.0D-01, -1.5D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.224098 5 Li s 131 -32.239120 7 Li s + 17 8.700565 1 Li pz 15 -8.218044 1 Li px + 76 6.647857 5 Li pz 132 -6.619639 7 Li px + 75 -3.806691 5 Li py 133 3.769509 7 Li py + 134 3.730047 7 Li pz 74 -3.619030 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.378459D-02 + MO Center= 4.4D-01, 1.3D-01, 4.1D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.854027 1 Li s 14 10.151579 1 Li s + 131 -5.235157 7 Li s 73 -4.872024 5 Li s + 98 -4.644570 6 Li s 69 -4.253247 5 Li s + 127 -4.259003 7 Li s 12 2.427363 1 Li py + 16 2.058496 1 Li py 130 2.018597 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-2.198298D-02 + MO Center= 1.3D-02, -7.4D-01, -5.7D-03, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 25.508021 6 Li s 73 -17.422034 5 Li s + 131 -16.873096 7 Li s 14 9.553574 1 Li s + 103 -5.174616 6 Li px 105 -5.103342 6 Li pz + 10 -4.621295 1 Li s 76 -3.909906 5 Li pz + 132 -3.798309 7 Li px 16 3.339799 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.934617D-02 + MO Center= 3.4D-01, -2.1D-01, 3.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.723396 6 Li s 14 -8.486849 1 Li s + 98 6.380307 6 Li s 73 -5.035370 5 Li s + 131 -4.686107 7 Li s 43 2.826049 3 H s + 99 -2.766571 6 Li px 101 -2.717418 6 Li pz + 33 -2.592966 2 H s 53 -2.575252 4 H s + + Vector 40 Occ=0.000000D+00 E=-1.746471D-02 + MO Center= -3.7D-01, 1.4D+00, -3.7D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.198337 7 Li s 73 19.935668 5 Li s + 17 8.822781 1 Li pz 15 -8.638961 1 Li px + 69 -5.977431 5 Li s 127 5.946154 7 Li s + 13 -4.083320 1 Li pz 11 4.024139 1 Li px + 75 -3.575226 5 Li py 133 3.546440 7 Li py + + Vector 41 Occ=0.000000D+00 E=-1.559046D-02 + MO Center= 9.5D-01, 9.5D-01, 9.4D-01, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.252218 1 Li s 102 -21.151813 6 Li s + 73 -11.507909 5 Li s 131 -11.248041 7 Li s + 16 5.496149 1 Li py 98 -3.599912 6 Li s + 103 3.537258 6 Li px 105 3.512433 6 Li pz + 74 3.311959 5 Li px 134 3.281813 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.216570D-03 + MO Center= -3.6D-01, -1.9D+00, -3.7D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.369636 5 Li s 131 -19.326227 7 Li s + 17 9.748856 1 Li pz 15 -9.521468 1 Li px + 133 3.055108 7 Li py 75 -3.038363 5 Li py + 134 2.403353 7 Li pz 74 -2.371942 5 Li px + 33 -2.121971 2 H s 53 2.066959 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.724083D-03 + MO Center= -2.2D-01, -4.9D-01, -2.1D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.991227 6 Li s 14 6.573116 1 Li s + 69 4.070410 5 Li s 127 4.055058 7 Li s + 10 -3.917522 1 Li s 128 1.848697 7 Li px + 53 -1.826937 4 H s 72 1.817810 5 Li pz + 33 -1.778635 2 H s 15 1.582282 1 Li px + + Vector 44 Occ=0.000000D+00 E= 7.521245D-03 + MO Center= 2.8D-01, -1.8D+00, 2.7D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.989527 1 Li s 73 -17.899841 5 Li s + 131 -17.716981 7 Li s 102 11.363560 6 Li s + 98 -7.627932 6 Li s 10 5.465756 1 Li s + 16 3.860818 1 Li py 76 -3.718081 5 Li pz + 132 -3.661568 7 Li px 33 3.169809 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.278287D-02 + MO Center= -9.8D-01, -1.7D+00, -1.0D+00, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.437328 1 Li px 13 -1.371627 1 Li pz + 105 -1.220001 6 Li pz 69 -1.209987 5 Li s + 72 -1.111337 5 Li pz 15 -1.090478 1 Li px + 128 1.053156 7 Li px 127 1.038764 7 Li s + 103 0.983435 6 Li px 17 0.899202 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.344567D-02 + MO Center= 1.8D-01, 8.4D-01, 2.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.539110 1 Li s 102 -10.652075 6 Li s + 73 -8.002978 5 Li s 131 -7.701029 7 Li s + 10 -7.178369 1 Li s 98 3.784496 6 Li s + 69 2.844510 5 Li s 127 2.846964 7 Li s + 15 2.761315 1 Li px 17 2.721247 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.707944D-02 + MO Center= -2.6D-01, -1.6D+00, -2.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.671745 7 Li s 73 11.537987 5 Li s + 33 -6.573572 2 H s 53 6.521812 4 H s + 127 2.498439 7 Li s 69 -2.409237 5 Li s + 17 2.386802 1 Li pz 15 -2.362076 1 Li px + 132 -2.237865 7 Li px 76 2.207976 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.076466D-02 + MO Center= -1.2D+00, -7.1D-01, -1.2D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.507081 1 Li s 131 -8.572905 7 Li s + 73 -8.520251 5 Li s 10 -3.708888 1 Li s + 16 3.651119 1 Li py 102 -3.635531 6 Li s + 15 3.338628 1 Li px 17 3.319298 1 Li pz + 98 -2.271244 6 Li s 76 -2.189870 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.690179D-02 + MO Center= -2.8D-02, -8.6D-01, 8.8D-03, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.437200 7 Li s 73 4.399927 5 Li s + 103 -2.225822 6 Li px 105 2.177488 6 Li pz + 101 -1.961957 6 Li pz 99 1.946639 6 Li px + 127 1.732157 7 Li s 69 -1.659869 5 Li s + 132 -1.368679 7 Li px 76 1.331101 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.797449D-02 + MO Center= 8.7D-02, -8.8D-01, 7.3D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.901566 6 Li s 14 -20.783614 1 Li s + 98 -10.112871 6 Li s 103 -3.836922 6 Li px + 105 -3.801768 6 Li pz 69 3.705704 5 Li s + 127 3.652827 7 Li s 15 -3.221430 1 Li px + 17 -3.162735 1 Li pz 10 2.876319 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.349396D-02 + MO Center= -3.5D-01, -8.0D-01, -3.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.024434 6 Li s 131 -3.674920 7 Li s + 73 -3.327120 5 Li s 10 -2.893529 1 Li s + 98 2.816462 6 Li s 53 2.178118 4 H s + 33 2.148897 2 H s 100 2.018161 6 Li py + 43 1.792151 3 H s 72 -1.621574 5 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.834908D-02 + MO Center= -7.1D-01, -3.1D-01, -7.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 30.217769 5 Li s 131 -30.084571 7 Li s + 17 9.956492 1 Li pz 15 -9.777452 1 Li px + 69 -4.537372 5 Li s 127 4.516489 7 Li s + 76 4.140859 5 Li pz 132 -4.084266 7 Li px + 134 4.091697 7 Li pz 74 -4.037528 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.125821D-02 + MO Center= -4.1D-01, -1.9D+00, -4.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.841258 1 Li s 102 -13.720129 6 Li s + 131 -13.773725 7 Li s 73 -13.574138 5 Li s + 33 4.873084 2 H s 53 4.869760 4 H s + 10 -3.727940 1 Li s 16 3.601446 1 Li py + 98 -3.536225 6 Li s 17 2.942907 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.122409D-02 + MO Center= -4.6D-01, -1.7D+00, -4.6D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.566244 1 Li s 131 -12.374143 7 Li s + 73 -12.308801 5 Li s 10 -10.230221 1 Li s + 33 -4.922094 2 H s 53 -4.889279 4 H s + 69 4.612181 5 Li s 127 4.622862 7 Li s + 102 -4.044943 6 Li s 98 3.688665 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.363545D-02 + MO Center= -8.7D-01, -6.0D-01, -8.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.017603 1 Li s 102 -6.151595 6 Li s + 98 4.186808 6 Li s 127 -3.824783 7 Li s + 131 3.764686 7 Li s 69 -3.688911 5 Li s + 73 3.368065 5 Li s 12 3.327643 1 Li py + 53 -2.363693 4 H s 33 -2.257250 2 H s + + Vector 56 Occ=0.000000D+00 E= 5.747189D-02 + MO Center= 2.3D-02, -4.4D-01, 5.7D-03, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.153453 5 Li s 131 -11.900389 7 Li s + 33 -4.560561 2 H s 69 -4.544020 5 Li s + 53 4.502778 4 H s 127 4.391933 7 Li s + 17 3.077330 1 Li pz 15 -3.036068 1 Li px + 76 2.568970 5 Li pz 132 -2.514014 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.557632D-02 + MO Center= -6.4D-01, -1.3D+00, -6.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.401860 1 Li s 102 -7.748754 6 Li s + 33 -6.887698 2 H s 53 -6.878703 4 H s + 10 5.462150 1 Li s 11 2.707957 1 Li px + 13 2.624104 1 Li pz 127 2.042062 7 Li s + 69 1.988605 5 Li s 103 1.444616 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.859698D-02 + MO Center= 4.0D-01, 3.2D+00, 4.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.893607 6 Li s 14 -8.647409 1 Li s + 150 -5.360111 8 H s 43 5.234721 3 H s + 73 -4.735702 5 Li s 131 -4.411750 7 Li s + 103 -2.818367 6 Li px 105 -2.786020 6 Li pz + 42 -2.724543 3 H s 149 2.676735 8 H s + + Vector 59 Occ=0.000000D+00 E= 7.985179D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.183214 5 Li s 131 -6.138450 7 Li s + 69 -5.293657 5 Li s 127 5.306333 7 Li s + 13 -3.926855 1 Li pz 11 3.809377 1 Li px + 15 -3.197969 1 Li px 17 3.195047 1 Li pz + 130 -1.897139 7 Li pz 70 1.866410 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.185458D-02 + MO Center= 2.1D-01, -7.6D-01, 1.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.937352 1 Li s 98 -6.739907 6 Li s + 10 5.438034 1 Li s 131 -5.189204 7 Li s + 73 -5.078839 5 Li s 69 -3.111078 5 Li s + 127 -3.003619 7 Li s 53 2.951373 4 H s + 33 2.918133 2 H s 99 2.074833 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.146009D-01 + MO Center= -6.5D-01, -5.5D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.598502 7 Li s 73 1.557331 5 Li s + 33 1.038449 2 H s 53 -1.025759 4 H s + 52 0.920536 4 H s 32 -0.905678 2 H s + 13 -0.721575 1 Li pz 11 0.703771 1 Li px + 17 0.585043 1 Li pz 15 -0.577726 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.197386D-01 + MO Center= -2.3D-01, -9.5D-01, -2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.887188 1 Li s 102 -3.144165 6 Li s + 53 2.290759 4 H s 33 2.216000 2 H s + 69 -1.359109 5 Li s 127 -1.355473 7 Li s + 94 -0.904746 6 Li s 15 0.841174 1 Li px + 17 0.811783 1 Li pz 68 -0.688570 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.285658D-01 + MO Center= -1.4D-02, -9.9D-01, -2.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.758337 2 H s 53 -4.683120 4 H s + 13 -1.361079 1 Li pz 11 1.330040 1 Li px + 32 -0.841129 2 H s 52 0.843286 4 H s + 73 -0.756922 5 Li s 131 0.725467 7 Li s + 116 0.572401 6 Li dyz 7 -0.568180 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.442358D-01 + MO Center= -5.5D-01, -9.0D-01, -5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.931464 1 Li s 98 -2.068799 6 Li s + 53 1.639695 4 H s 33 1.617608 2 H s + 69 -1.559149 5 Li s 127 -1.546812 7 Li s + 14 -1.396610 1 Li s 6 -0.919974 1 Li s + 99 0.779715 6 Li px 73 0.774550 5 Li s + + Vector 65 Occ=0.000000D+00 E= 1.621030D-01 + MO Center= -6.9D-01, -5.4D-01, -6.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.458704 5 Li s 131 -3.412055 7 Li s + 33 -2.669530 2 H s 53 2.641524 4 H s + 17 1.548722 1 Li pz 15 -1.526906 1 Li px + 85 -0.882157 5 Li dxz 143 0.877573 7 Li dxz + 65 -0.741222 5 Li s 123 0.742169 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.698262D-01 + MO Center= -4.6D-01, -7.0D-01, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.407680 1 Li s 98 -3.806421 6 Li s + 33 2.689490 2 H s 53 2.652384 4 H s + 69 -2.057087 5 Li s 127 -2.061742 7 Li s + 12 1.423800 1 Li py 14 1.385418 1 Li s + 102 1.365820 6 Li s 73 -1.238149 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.736894D-01 + MO Center= 1.4D-01, -8.6D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.226866 7 Li s 73 1.192785 5 Li s + 116 -0.913293 6 Li dyz 113 0.895559 6 Li dxy + 142 0.818894 7 Li dxy 87 -0.806113 5 Li dyz + 145 0.684401 7 Li dyz 84 -0.677726 5 Li dxy + 17 0.637327 1 Li pz 15 -0.632837 1 Li px + + Vector 68 Occ=0.000000D+00 E= 2.022638D-01 + MO Center= 9.9D-02, -9.3D-01, 9.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.254349 6 Li s 10 3.657731 1 Li s + 98 -3.153883 6 Li s 33 2.486512 2 H s + 53 2.464315 4 H s 73 -2.012877 5 Li s + 131 -1.980783 7 Li s 69 -1.519452 5 Li s + 127 -1.506804 7 Li s 114 0.960319 6 Li dxz + + Vector 69 Occ=0.000000D+00 E= 2.101767D-01 + MO Center= -2.1D-02, -1.1D+00, -1.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.055890 1 Li s 33 3.412572 2 H s + 53 3.388751 4 H s 102 -2.626980 6 Li s + 69 -2.591297 5 Li s 127 -2.598560 7 Li s + 73 -1.954697 5 Li s 131 -1.935657 7 Li s + 114 1.433009 6 Li dxz 98 -1.107127 6 Li s + + Vector 70 Occ=0.000000D+00 E= 2.208561D-01 + MO Center= -3.4D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.923592 4 H s 131 -2.626579 7 Li s + 69 1.622889 5 Li s 98 -1.609901 6 Li s + 17 1.529804 1 Li pz 33 -1.504704 2 H s + 14 1.352368 1 Li s 101 1.240252 6 Li pz + 73 1.214079 5 Li s 15 -1.131873 1 Li px + + Vector 71 Occ=0.000000D+00 E= 2.210515D-01 + MO Center= 1.3D-01, -1.1D+00, 1.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.112903 6 Li s 14 -4.496844 1 Li s + 33 -2.952028 2 H s 73 2.898264 5 Li s + 10 2.190596 1 Li s 127 -2.049832 7 Li s + 131 1.729554 7 Li s 99 -1.647931 6 Li px + 53 -1.576987 4 H s 69 -1.365130 5 Li s + + Vector 72 Occ=0.000000D+00 E= 2.463813D-01 + MO Center= -1.3D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.808452 2 H s 53 -2.671167 4 H s + 32 2.050227 2 H s 73 -2.055796 5 Li s + 52 -2.021017 4 H s 131 2.010719 7 Li s + 69 1.846745 5 Li s 127 -1.837326 7 Li s + 9 -1.154286 1 Li pz 7 1.092144 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.473167D-01 + MO Center= -2.2D-01, -1.3D+00, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -4.375997 6 Li s 14 4.045897 1 Li s + 53 3.917846 4 H s 33 3.853753 2 H s + 102 -1.924167 6 Li s 6 -1.861160 1 Li s + 99 1.212000 6 Li px 101 1.181754 6 Li pz + 7 -1.075877 1 Li px 113 1.067247 6 Li dxy + + Vector 74 Occ=0.000000D+00 E= 2.604016D-01 + MO Center= -7.1D-01, -1.1D+00, -6.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.215178 1 Li dxx 29 -1.218639 1 Li dzz + 127 1.092137 7 Li s 69 -1.074021 5 Li s + 52 -0.910129 4 H s 32 0.875207 2 H s + 53 0.870426 4 H s 33 -0.854074 2 H s + 128 0.663972 7 Li px 72 -0.655442 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.806159D-01 + MO Center= -5.3D-01, -6.6D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.877675 1 Li s 102 -4.531345 6 Li s + 10 2.839094 1 Li s 131 -2.639750 7 Li s + 73 -2.623863 5 Li s 33 -2.076029 2 H s + 53 -2.041724 4 H s 12 1.176572 1 Li py + 25 1.089004 1 Li dxy 28 1.085114 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.873552D-01 + MO Center= 1.7D-01, -9.6D-01, 1.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.432510 1 Li s 73 -4.302244 5 Li s + 131 -4.307739 7 Li s 33 4.166997 2 H s + 53 4.158485 4 H s 32 4.070740 2 H s + 52 4.028141 4 H s 10 -3.863074 1 Li s + 94 -3.669940 6 Li s 95 2.442396 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.094614D-01 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.854369 1 Li s 102 -9.006298 6 Li s + 10 -6.394800 1 Li s 94 4.206373 6 Li s + 98 4.047086 6 Li s 6 -3.610585 1 Li s + 7 -3.271702 1 Li px 9 -3.209117 1 Li pz + 95 -3.199679 6 Li px 97 -3.154856 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.138313D-01 + MO Center= -1.3D-01, -9.8D-01, -1.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.250531 5 Li s 131 -7.208391 7 Li s + 32 -5.136392 2 H s 52 5.138636 4 H s + 33 -4.936481 2 H s 53 4.946574 4 H s + 65 -3.062289 5 Li s 123 3.030996 7 Li s + 68 -2.910435 5 Li pz 124 2.877060 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.420640D-01 + MO Center= 7.3D-02, -6.5D-01, 6.3D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.413592 6 Li s 73 -3.101585 5 Li s + 131 -3.083159 7 Li s 26 3.009773 1 Li dxz + 65 2.893727 5 Li s 123 2.892182 7 Li s + 10 -2.873311 1 Li s 94 -2.517326 6 Li s + 127 2.390512 7 Li s 69 2.369691 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.518738D-01 + MO Center= 1.2D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.334360 1 Li s 73 -3.847500 5 Li s + 131 -3.781370 7 Li s 102 -3.271428 6 Li s + 6 -2.490043 1 Li s 42 -1.629466 3 H s + 98 1.623090 6 Li s 65 1.555912 5 Li s + 123 1.542214 7 Li s 149 -1.422037 8 H s + + Vector 81 Occ=0.000000D+00 E= 3.586566D-01 + MO Center= -4.4D-01, -2.6D-01, -4.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.725569 5 Li s 131 -9.760531 7 Li s + 9 -3.484359 1 Li pz 7 3.398297 1 Li px + 17 2.863362 1 Li pz 15 -2.804994 1 Li px + 65 -2.602751 5 Li s 123 2.594994 7 Li s + 66 2.438958 5 Li px 126 -2.435576 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.649283D-01 + MO Center= -3.9D-01, -1.9D-02, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.474225 1 Li s 10 -2.513788 1 Li s + 6 -2.336123 1 Li s 102 -2.069686 6 Li s + 98 1.740406 6 Li s 123 -1.697271 7 Li s + 65 -1.628296 5 Li s 27 1.232797 1 Li dyy + 33 -0.991542 2 H s 144 0.968381 7 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.710218D-01 + MO Center= -7.5D-01, -1.0D+00, -8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.489632 5 Li s 127 -1.437887 7 Li s + 13 1.248649 1 Li pz 11 -1.229897 1 Li px + 25 -0.975886 1 Li dxy 28 0.976556 1 Li dyz + 131 -0.967288 7 Li s 73 0.863798 5 Li s + 70 -0.805629 5 Li px 130 0.795864 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.826980D-01 + MO Center= -2.4D-01, -7.9D-01, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.475646 1 Li s 102 -3.870726 6 Li s + 73 -2.678730 5 Li s 131 -2.612657 7 Li s + 32 1.677235 2 H s 52 1.663156 4 H s + 98 -1.164422 6 Li s 68 -1.051964 5 Li pz + 124 -1.053532 7 Li px 16 1.007247 1 Li py + + Vector 85 Occ=0.000000D+00 E= 3.834674D-01 + MO Center= 1.6D-01, -9.1D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.891776 2 H s 53 -0.864589 4 H s + 66 -0.583881 5 Li px 126 0.579089 7 Li pz + 31 0.547499 2 H s 51 -0.545934 4 H s + 52 0.524030 4 H s 93 -0.517772 6 Li pz + 9 0.509139 1 Li pz 32 -0.509209 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.931847D-01 + MO Center= -2.8D-01, -1.3D-01, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.661709 5 Li s 131 -2.526894 7 Li s + 9 1.578245 1 Li pz 7 -1.506135 1 Li px + 65 -1.343450 5 Li s 123 1.335755 7 Li s + 146 -1.333312 7 Li dzz 83 1.315937 5 Li dxx + 66 -1.189148 5 Li px 126 1.172105 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.938524D-01 + MO Center= -3.7D-01, -1.3D+00, -3.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.392373 1 Li s 131 -3.444310 7 Li s + 73 -3.316847 5 Li s 94 -2.560491 6 Li s + 53 -2.041948 4 H s 33 -2.012639 2 H s + 117 1.943514 6 Li dzz 112 1.931462 6 Li dxx + 115 1.787462 6 Li dyy 7 -1.466521 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.030695D-01 + MO Center= -4.6D-01, -6.1D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -2.727954 2 H s 53 -2.713425 4 H s + 14 2.626989 1 Li s 98 2.178972 6 Li s + 6 -1.283685 1 Li s 102 -1.188766 6 Li s + 67 -1.136895 5 Li py 125 -1.137850 7 Li py + 95 -1.097468 6 Li px 7 -1.073125 1 Li px + + Vector 89 Occ=0.000000D+00 E= 4.093990D-01 + MO Center= 5.1D-01, -9.1D-01, 4.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.482438 1 Li s 102 -3.935438 6 Li s + 96 1.501043 6 Li py 131 -1.200716 7 Li s + 73 -1.182252 5 Li s 10 -1.105562 1 Li s + 92 -1.058412 6 Li py 100 -0.959609 6 Li py + 65 -0.911914 5 Li s 123 -0.895687 7 Li s + + Vector 90 Occ=0.000000D+00 E= 4.189983D-01 + MO Center= -8.4D-01, -9.1D-01, -8.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.099235 1 Li pz 7 3.064560 1 Li px + 131 2.346476 7 Li s 73 -2.332212 5 Li s + 33 -2.214831 2 H s 53 2.218867 4 H s + 146 2.036261 7 Li dzz 83 -2.009835 5 Li dxx + 13 1.871072 1 Li pz 11 -1.850881 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.257678D-01 + MO Center= -1.1D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.557358 1 Li s 26 -4.313692 1 Li dxz + 7 -3.273082 1 Li px 9 -3.211214 1 Li pz + 95 -3.054605 6 Li px 97 -2.974620 6 Li pz + 114 2.696593 6 Li dxz 112 2.525053 6 Li dxx + 73 -2.510541 5 Li s 131 -2.494771 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.457107D-01 + MO Center= -6.6D-01, -1.6D+00, -6.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.167379 1 Li s 131 -3.396308 7 Li s + 73 -3.359939 5 Li s 102 -3.140173 6 Li s + 32 -3.120588 2 H s 52 -2.950694 4 H s + 6 -2.055155 1 Li s 8 -1.819263 1 Li py + 29 1.310740 1 Li dzz 10 -1.300196 1 Li s + + Vector 93 Occ=0.000000D+00 E= 4.499033D-01 + MO Center= 3.1D-02, -8.2D-01, 3.0D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.232319 4 H s 32 4.207084 2 H s + 9 -3.235859 1 Li pz 7 3.191049 1 Li px + 97 -2.375779 6 Li pz 95 2.354809 6 Li px + 69 1.649894 5 Li s 127 -1.656256 7 Li s + 13 1.442056 1 Li pz 28 -1.445581 1 Li dyz + + Vector 94 Occ=0.000000D+00 E= 4.601678D-01 + MO Center= -5.5D-01, -1.2D+00, -5.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.344968 4 H s 32 4.197194 2 H s + 68 -1.658016 5 Li pz 124 -1.648939 7 Li px + 14 1.568274 1 Li s 67 1.564485 5 Li py + 125 1.537567 7 Li py 97 1.473307 6 Li pz + 98 -1.463254 6 Li s 6 1.452844 1 Li s + + Vector 95 Occ=0.000000D+00 E= 4.711984D-01 + MO Center= 3.5D-01, 2.8D+00, 3.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.664808 5 Li s 131 -2.672288 7 Li s + 52 -1.984999 4 H s 32 1.972347 2 H s + 127 1.644829 7 Li s 69 -1.605142 5 Li s + 7 1.485623 1 Li px 9 -1.460928 1 Li pz + 95 0.781474 6 Li px 97 -0.742082 6 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.734462D-01 + MO Center= -2.8D-01, 8.8D-02, -2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.553854 1 Li dzz 24 3.522540 1 Li dxx + 6 -2.430314 1 Li s 10 -2.215056 1 Li s + 27 2.144258 1 Li dyy 98 2.124207 6 Li s + 97 1.900387 6 Li pz 95 1.883808 6 Li px + 9 1.832026 1 Li pz 112 -1.794481 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 4.930373D-01 + MO Center= -6.4D-03, -1.2D+00, 4.2D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.292030 2 H s 52 -4.226096 4 H s + 68 2.063075 5 Li pz 124 -2.072148 7 Li px + 53 1.825766 4 H s 33 -1.814530 2 H s + 141 -1.759668 7 Li dxx 88 1.747863 5 Li dzz + 87 -1.272265 5 Li dyz 142 1.271866 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.120277D-01 + MO Center= 6.2D-02, 1.3D+00, 7.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.794738 6 Li s 33 -3.113284 2 H s + 53 -3.111504 4 H s 29 -2.465903 1 Li dzz + 24 -2.442729 1 Li dxx 102 -2.233355 6 Li s + 8 -1.996253 1 Li py 27 -1.554125 1 Li dyy + 73 1.482358 5 Li s 131 1.439794 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.229845D-01 + MO Center= 3.6D-01, 2.3D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.207609 6 Li s 14 -5.085015 1 Li s + 42 -3.408526 3 H s 149 3.184138 8 H s + 43 3.085412 3 H s 150 -2.975578 8 H s + 10 1.779046 1 Li s 32 -1.495799 2 H s + 52 -1.502681 4 H s 26 -1.232211 1 Li dxz + + Vector 100 Occ=0.000000D+00 E= 5.547562D-01 + MO Center= -3.9D-03, -3.8D-03, -8.6D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.623139 6 Li s 14 -3.888178 1 Li s + 33 -2.833009 2 H s 53 -2.833316 4 H s + 98 2.687928 6 Li s 10 -2.381070 1 Li s + 26 2.391062 1 Li dxz 95 2.277424 6 Li px + 97 2.242542 6 Li pz 6 -2.010418 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.860512D-01 + MO Center= -5.4D-01, -1.3D+00, -5.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.983109 1 Li pz 7 2.934325 1 Li px + 131 2.259170 7 Li s 53 -2.176582 4 H s + 73 -2.170169 5 Li s 33 2.105534 2 H s + 123 2.115393 7 Li s 65 -2.097050 5 Li s + 69 1.770585 5 Li s 127 -1.705846 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.887437D-01 + MO Center= 4.1D-02, -9.5D-01, 3.8D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.992850 6 Li s 102 3.171130 6 Li s + 14 3.072323 1 Li s 73 -2.986200 5 Li s + 131 -2.906376 7 Li s 33 2.329855 2 H s + 53 2.272611 4 H s 6 2.098220 1 Li s + 98 -2.066507 6 Li s 112 -1.972792 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 7.219478D-01 + MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.196308 4 H s 32 3.157415 2 H s + 69 -1.196188 5 Li s 127 1.198534 7 Li s + 73 1.171995 5 Li s 131 -1.174069 7 Li s + 65 1.109725 5 Li s 123 -1.088325 7 Li s + 97 -0.981632 6 Li pz 95 0.931546 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.364796D-01 + MO Center= 8.7D-02, -1.1D+00, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.649423 6 Li s 32 -2.052004 2 H s + 52 -1.955011 4 H s 14 1.649987 1 Li s + 95 -1.239254 6 Li px 123 1.232305 7 Li s + 97 -1.199173 6 Li pz 65 1.181277 5 Li s + 98 -1.145821 6 Li s 29 -0.869239 1 Li dzz + + Vector 105 Occ=0.000000D+00 E= 7.818719D-01 + MO Center= -1.6D-01, -1.4D+00, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.533839 2 H s 52 -2.504467 4 H s + 9 -2.340993 1 Li pz 7 2.321955 1 Li px + 24 1.346142 1 Li dxx 29 -1.329246 1 Li dzz + 25 0.975664 1 Li dxy 28 -0.975574 1 Li dyz + 69 0.809956 5 Li s 11 -0.796595 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.112015D-01 + MO Center= 4.0D-01, 2.5D+00, 4.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.470315 1 Li s 102 -1.306298 6 Li s + 6 -1.088883 1 Li s 94 0.785030 6 Li s + 9 -0.669713 1 Li pz 148 0.652801 8 H s + 41 0.644503 3 H s 7 -0.638866 1 Li px + 154 0.576029 8 H px 156 0.576520 8 H pz + + Vector 107 Occ=0.000000D+00 E= 8.146653D-01 + MO Center= 4.0D-02, -1.1D+00, 4.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.812074 2 H s 52 -1.803502 4 H s + 123 -1.183881 7 Li s 65 1.176103 5 Li s + 9 -0.791452 1 Li pz 7 0.783835 1 Li px + 127 -0.782639 7 Li s 69 0.771033 5 Li s + 24 0.659084 1 Li dxx 29 -0.655689 1 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.335548D-01 + MO Center= 2.0D-01, 1.1D+00, 1.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.716607 4 H s 32 1.685535 2 H s + 6 -1.407243 1 Li s 33 -1.165883 2 H s + 53 -1.170499 4 H s 65 -0.950778 5 Li s + 123 -0.912285 7 Li s 155 -0.668283 8 H py + 27 0.655958 1 Li dyy 48 0.620139 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.351545D-01 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.857057 3 H px 49 -0.850690 3 H pz + 154 -0.847130 8 H px 156 0.840064 8 H pz + 131 -0.718308 7 Li s 73 0.711069 5 Li s + 9 -0.229132 1 Li pz 7 0.223762 1 Li px + 69 -0.196536 5 Li s 127 0.189989 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.472828D-01 + MO Center= 3.4D-01, 2.0D+00, 3.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.255032 6 Li s 52 1.533234 4 H s + 32 1.484385 2 H s 102 -1.308213 6 Li s + 10 -1.213819 1 Li s 14 1.186562 1 Li s + 48 -0.992205 3 H py 53 -0.976750 4 H s + 155 0.972547 8 H py 33 -0.965928 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.832307D-01 + MO Center= 1.7D-02, -9.9D-01, 1.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.531693 6 Li s 33 1.332866 2 H s + 53 1.316076 4 H s 65 -1.117961 5 Li s + 123 -1.103469 7 Li s 115 -0.937061 6 Li dyy + 32 -0.839379 2 H s 52 -0.803303 4 H s + 6 0.657416 1 Li s 59 -0.625590 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.123432D+00 + MO Center= -7.8D-01, -3.5D-01, -6.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.063099 7 Li dyz 78 1.011785 5 Li dxy + 79 0.759254 5 Li dxz 137 -0.750551 7 Li dxz + 145 0.515724 7 Li dyz 84 -0.486378 5 Li dxy + 85 -0.401210 5 Li dxz 143 0.397590 7 Li dxz + 140 0.315256 7 Li dzz 77 -0.307818 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.127632D+00 + MO Center= -6.6D-01, -4.0D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.330593 1 Li s 6 3.153760 1 Li s + 78 1.364336 5 Li dxy 73 1.331813 5 Li s + 139 1.330828 7 Li dyz 131 1.319677 7 Li s + 27 -0.980641 1 Li dyy 84 -0.808812 5 Li dxy + 145 -0.794207 7 Li dyz 98 0.629879 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.134091D+00 + MO Center= -7.1D-01, -3.8D-01, -6.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.764115 7 Li dxz 79 0.721036 5 Li dxz + 77 0.645391 5 Li dxx 140 -0.641554 7 Li dzz + 138 0.395550 7 Li dyy 80 -0.388860 5 Li dyy + 33 0.379645 2 H s 53 -0.367022 4 H s + 143 0.364851 7 Li dxz 85 -0.339649 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.145023D+00 + MO Center= -1.5D-01, -6.9D-01, -1.8D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447347 1 Li s 10 1.436916 1 Li s + 14 -1.099449 1 Li s 98 -0.971636 6 Li s + 79 -0.770407 5 Li dxz 137 -0.771674 7 Li dxz + 107 -0.766406 6 Li dxy 110 -0.750311 6 Li dyz + 32 -0.637258 2 H s 52 -0.634757 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.150546D+00 + MO Center= 4.8D-01, -1.2D+00, 4.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.303087 1 Li s 94 -2.396020 6 Li s + 10 2.106131 1 Li s 98 -2.085729 6 Li s + 123 -1.767926 7 Li s 65 -1.696883 5 Li s + 102 1.626908 6 Li s 27 -1.478396 1 Li dyy + 33 1.373443 2 H s 53 1.294345 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.156549D+00 + MO Center= 6.4D-04, -8.1D-01, -5.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.783347 1 Li s 10 1.938946 1 Li s + 65 -1.891100 5 Li s 123 -1.821214 7 Li s + 98 -1.348600 6 Li s 94 -1.208342 6 Li s + 27 -1.108268 1 Li dyy 24 -1.018421 1 Li dxx + 29 -1.011934 1 Li dzz 86 0.863753 5 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.157847D+00 + MO Center= 5.1D-01, -9.1D-01, -1.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.111216 6 Li s 53 -1.929383 4 H s + 10 1.598558 1 Li s 115 -1.370237 6 Li dyy + 6 1.226404 1 Li s 131 1.177915 7 Li s + 14 -1.128781 1 Li s 98 1.099806 6 Li s + 33 -1.076095 2 H s 111 -1.004948 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.158074D+00 + MO Center= -3.5D-01, -7.1D-01, 1.5D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.171470 2 H s 123 -1.979592 7 Li s + 65 1.813379 5 Li s 53 -1.518344 4 H s + 73 -1.242897 5 Li s 32 1.116687 2 H s + 52 -1.082998 4 H s 136 -0.867932 7 Li dxy + 146 0.826140 7 Li dzz 117 0.812548 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.174097D+00 + MO Center= 9.8D-01, -1.3D+00, 1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.551603 2 H s 32 1.350727 2 H s + 107 1.337543 6 Li dxy 110 -1.340044 6 Li dyz + 52 -1.184126 4 H s 53 -1.153908 4 H s + 73 -1.012569 5 Li s 131 0.922740 7 Li s + 65 -0.849650 5 Li s 127 -0.766848 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.174271D+00 + MO Center= 3.0D-01, -9.7D-01, 2.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.682342 7 Li s 14 -1.511594 1 Li s + 65 1.495569 5 Li s 108 1.463785 6 Li dxz + 53 -1.448540 4 H s 114 -1.238600 6 Li dxz + 33 -1.009838 2 H s 98 0.935638 6 Li s + 94 -0.789550 6 Li s 102 0.711352 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.176172D+00 + MO Center= -5.7D-01, -4.9D-01, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.141353 7 Li s 65 2.091029 5 Li s + 73 -1.257955 5 Li s 131 1.245289 7 Li s + 144 0.994740 7 Li dyy 86 -0.975012 5 Li dyy + 127 -0.976389 7 Li s 69 0.957810 5 Li s + 82 -0.772542 5 Li dzz 135 0.772535 7 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.186234D+00 + MO Center= -7.0D-01, -4.0D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.843261 5 Li s 123 -1.836358 7 Li s + 73 -1.318714 5 Li s 131 1.311538 7 Li s + 32 0.916517 2 H s 52 -0.910669 4 H s + 69 0.781568 5 Li s 127 -0.776702 7 Li s + 81 0.733856 5 Li dyz 136 -0.724453 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.203665D+00 + MO Center= -5.7D-01, -7.2D-01, -5.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.972436 1 Li s 98 1.658304 6 Li s + 94 -1.614408 6 Li s 33 -1.464057 2 H s + 53 -1.461077 4 H s 112 1.029992 6 Li dxx + 117 1.024533 6 Li dzz 14 -0.918272 1 Li s + 6 0.841838 1 Li s 95 -0.727220 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.216711D+00 + MO Center= -6.9D-01, -1.3D+00, -6.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.617459 6 Li s 65 -2.914490 5 Li s + 123 -2.876453 7 Li s 115 -1.698793 6 Li dyy + 26 -1.530450 1 Li dxz 117 -1.499306 6 Li dzz + 112 -1.489721 6 Li dxx 98 1.381880 6 Li s + 20 1.231423 1 Li dxz 6 -1.213851 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.255549D+00 + MO Center= -8.6D-01, -1.5D+00, -8.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.009280 6 Li s 10 1.897849 1 Li s + 19 -1.358105 1 Li dxy 22 -1.332875 1 Li dyz + 32 0.885337 2 H s 52 0.882891 4 H s + 25 0.854046 1 Li dxy 28 0.837298 1 Li dyz + 65 -0.688122 5 Li s 123 -0.673919 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.283223D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.167591 5 Li s 123 -2.144221 7 Li s + 9 1.392034 1 Li pz 7 -1.359734 1 Li px + 32 -1.357874 2 H s 52 1.364067 4 H s + 28 1.248082 1 Li dyz 25 -1.226054 1 Li dxy + 73 -1.157975 5 Li s 131 1.154949 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.291105D+00 + MO Center= -7.6D-01, -1.3D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.463732 6 Li s 65 -2.526362 5 Li s + 123 -2.464504 7 Li s 14 -1.822428 1 Li s + 20 1.316688 1 Li dxz 26 -1.177742 1 Li dxz + 115 -1.049644 6 Li dyy 88 1.019765 5 Li dzz + 112 -0.997810 6 Li dxx 117 -0.997700 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.320629D+00 + MO Center= -8.4D-01, -1.4D+00, -8.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.440906 5 Li s 123 -3.432539 7 Li s + 28 1.281701 1 Li dyz 25 -1.267513 1 Li dxy + 131 1.183585 7 Li s 73 -1.174340 5 Li s + 22 -1.107693 1 Li dyz 19 1.096121 1 Li dxy + 9 1.054843 1 Li pz 7 -1.038820 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.328483D+00 + MO Center= 4.9D-01, 3.3D+00, 5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.547011 3 H s 148 -6.545948 8 H s + 47 2.839511 3 H px 49 2.836449 3 H pz + 154 2.838741 8 H px 156 2.835900 8 H pz + 102 -1.707984 6 Li s 14 1.282590 1 Li s + 149 -1.054100 8 H s 42 1.043044 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.380232D+00 + MO Center= -1.6D-01, -9.2D-01, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.854260 5 Li s 123 1.817105 7 Li s + 26 -0.976509 1 Li dxz 41 0.902749 3 H s + 148 -0.891320 8 H s 83 -0.852294 5 Li dxx + 146 -0.837177 7 Li dzz 81 0.816781 5 Li dyz + 136 0.800949 7 Li dxy 20 0.778321 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.427369D+00 + MO Center= 8.0D-02, -1.0D+00, 9.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.106749 5 Li s 123 -5.132146 7 Li s + 146 2.014372 7 Li dzz 83 -2.002795 5 Li dxx + 86 -1.858813 5 Li dyy 144 1.866145 7 Li dyy + 88 -1.743245 5 Li dzz 141 1.746385 7 Li dxx + 135 1.273032 7 Li dxx 82 -1.266405 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482945D+00 + MO Center= -3.0D-01, -9.0D-01, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.333498 7 Li s 65 11.256099 5 Li s + 94 11.272089 6 Li s 6 10.261415 1 Li s + 141 -3.984090 7 Li dxx 88 -3.963459 5 Li dzz + 112 -3.932708 6 Li dxx 117 -3.934550 6 Li dzz + 144 -3.793898 7 Li dyy 146 -3.794135 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506498D+00 + MO Center= -6.9D-01, -3.9D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.563867 7 Li s 65 14.453353 5 Li s + 141 4.967213 7 Li dxx 88 -4.930889 5 Li dzz + 146 4.804613 7 Li dzz 83 -4.764502 5 Li dxx + 144 4.738114 7 Li dyy 86 -4.706682 5 Li dyy + 140 2.549708 7 Li dzz 77 -2.534137 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.532765D+00 + MO Center= 5.1D-01, -1.1D+00, 4.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.724769 6 Li s 65 -8.820931 5 Li s + 123 -8.614650 7 Li s 112 -6.670126 6 Li dxx + 117 -6.655951 6 Li dzz 115 -6.055770 6 Li dyy + 109 -3.461031 6 Li dyy 90 -3.289839 6 Li s + 88 3.145812 5 Li dzz 141 3.069242 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.605659D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.930036 1 Li s 24 -7.506638 1 Li dxx + 29 -7.515594 1 Li dzz 27 -6.857726 1 Li dyy + 65 -6.383359 5 Li s 123 -6.343161 7 Li s + 94 -4.491624 6 Li s 21 -3.759602 1 Li dyy + 2 -3.669051 1 Li s 18 -3.409362 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.236025D+00 + MO Center= 5.6D-01, 3.5D+00, 5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.908680 1 Li s 148 1.494819 8 H s + 102 -1.473503 6 Li s 41 1.385447 3 H s + 73 -1.325896 5 Li s 131 -1.330526 7 Li s + 147 -1.138085 8 H s 40 -1.100138 3 H s + 42 -1.075113 3 H s 149 -1.076001 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.357531D+00 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707253 3 H s 148 -3.676147 8 H s + 102 3.613245 6 Li s 42 -2.096060 3 H s + 149 2.069055 8 H s 14 -1.964071 1 Li s + 150 -1.628042 8 H s 43 1.618700 3 H s + 40 -1.105547 3 H s 147 1.081797 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.375369D+00 + MO Center= 1.2D-01, -1.2D+00, 9.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.073008 2 H s 52 3.080792 4 H s + 31 -1.992516 2 H s 51 -2.000018 4 H s + 33 -1.688133 2 H s 53 -1.696497 4 H s + 98 1.248672 6 Li s 30 1.159305 2 H s + 50 1.163697 4 H s 69 0.697774 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.399027D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.318293 2 H s 52 -3.298556 4 H s + 31 -2.015388 2 H s 51 2.006831 4 H s + 33 -1.203316 2 H s 53 1.206469 4 H s + 30 1.169117 2 H s 50 -1.164357 4 H s + 95 0.687839 6 Li px 97 -0.690764 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.226032D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.563295 3 H s 148 0.564173 8 H s + 44 0.521089 3 H px 46 0.520488 3 H pz + 151 -0.520120 8 H px 153 -0.519627 8 H pz + 14 0.463265 1 Li s 47 -0.389001 3 H px + 49 -0.388583 3 H pz 154 0.387648 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.534993D+00 + MO Center= 5.5D-01, 3.5D+00, 5.7D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596561 8 H px 153 -0.596899 8 H pz + 44 0.585300 3 H px 46 -0.585800 3 H pz + 127 -0.402713 7 Li s 69 0.395493 5 Li s + 154 -0.290861 8 H px 156 0.290964 8 H pz + 47 -0.286863 3 H px 49 0.287153 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559576D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.975138 6 Li s 45 -0.841992 3 H py + 152 -0.835713 8 H py 33 -0.543110 2 H s + 53 -0.544688 4 H s 48 0.423399 3 H py + 14 -0.421213 1 Li s 155 0.421008 8 H py + 94 0.411560 6 Li s 123 0.357351 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.724929D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.921180 2 H s 52 -0.921497 4 H s + 35 -0.841390 2 H py 55 0.840680 4 H py + 38 0.555204 2 H py 58 -0.554651 4 H py + 97 -0.303693 6 Li pz 95 0.298268 6 Li px + 68 0.294380 5 Li pz 124 -0.292526 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.747799D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.857372 2 H py 55 -0.854989 4 H py + 32 0.788518 2 H s 52 0.780647 4 H s + 38 0.579327 2 H py 58 0.577600 4 H py + 94 -0.470280 6 Li s 95 0.433242 6 Li px + 97 0.424767 6 Li pz 68 -0.370103 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.828779D+00 + MO Center= 1.3D-01, -8.9D-01, 9.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.430980 1 Li s 14 -0.914174 1 Li s + 54 -0.830336 4 H px 36 -0.812024 2 H pz + 10 -0.643478 1 Li s 52 -0.646615 4 H s + 57 0.630521 4 H px 32 -0.624744 2 H s + 39 0.616536 2 H pz 65 0.551833 5 Li s + + Vector 147 Occ=0.000000D+00 E= 3.834225D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.648125 3 H px 46 -0.648233 3 H pz + 151 -0.636508 8 H px 153 0.636670 8 H pz + 47 -0.471061 3 H px 49 0.471155 3 H pz + 154 0.463840 8 H px 156 -0.463952 8 H pz + 131 0.239747 7 Li s 73 -0.236905 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.840805D+00 + MO Center= 5.1D-01, 3.1D+00, 5.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.868320 3 H py 152 -0.867352 8 H py + 48 -0.638001 3 H py 155 0.638042 8 H py + 6 -0.633855 1 Li s 98 0.540781 6 Li s + 14 0.505577 1 Li s 52 0.316965 4 H s + 32 0.306016 2 H s 102 -0.299071 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847313D+00 + MO Center= 9.5D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.084395 2 H s 52 -1.074601 4 H s + 9 -0.905656 1 Li pz 36 0.904967 2 H pz + 54 -0.889617 4 H px 7 0.880452 1 Li px + 39 -0.707291 2 H pz 57 0.695280 4 H px + 13 0.443042 1 Li pz 11 -0.430887 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.961974D+00 + MO Center= 2.4D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.221864 6 Li s 56 0.849960 4 H pz + 65 -0.819495 5 Li s 34 0.793968 2 H px + 123 -0.760063 7 Li s 59 -0.750421 4 H pz + 37 -0.700896 2 H px 115 -0.621274 6 Li dyy + 14 0.597864 1 Li s 6 0.485789 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.968558D+00 + MO Center= 3.8D-02, -1.3D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.112520 7 Li s 65 1.059690 5 Li s + 34 0.914417 2 H px 56 -0.862444 4 H pz + 37 -0.809122 2 H px 59 0.762643 4 H pz + 73 -0.400972 5 Li s 131 0.395273 7 Li s + 144 0.264563 7 Li dyy 146 0.265526 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.303188D+00 + MO Center= -2.3D-01, -8.2D-01, -2.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757759 6 Li s 65 2.734041 5 Li s + 123 2.741812 7 Li s 6 -1.730248 1 Li s + 60 -0.865141 5 Li s 89 -0.867042 6 Li s + 118 -0.867624 7 Li s 115 -0.714366 6 Li dyy + 83 -0.695452 5 Li dxx 146 -0.697001 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.337808D+00 + MO Center= -7.1D-01, -3.6D-01, -7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.404747 5 Li s 123 -3.395834 7 Li s + 60 -1.140769 5 Li s 73 1.133615 5 Li s + 118 1.136924 7 Li s 131 -1.129148 7 Li s + 86 -0.891141 5 Li dyy 88 -0.890882 5 Li dzz + 141 0.889444 7 Li dxx 144 0.889257 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.382665D+00 + MO Center= 3.0D-02, -9.9D-01, 2.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.356066 6 Li s 65 -1.858618 5 Li s + 123 -1.863937 7 Li s 6 -1.628038 1 Li s + 102 1.065253 6 Li s 89 -1.043901 6 Li s + 14 -0.981973 1 Li s 90 0.914411 6 Li s + 60 0.741690 5 Li s 118 0.743589 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.416361D+00 + MO Center= -4.0D-01, -1.5D+00, -4.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.992330 1 Li s 94 2.273030 6 Li s + 14 1.385648 1 Li s 1 -1.360637 1 Li s + 2 1.067654 1 Li s 24 -1.040043 1 Li dxx + 27 -1.037028 1 Li dyy 29 -1.039658 1 Li dzz + 18 -0.919677 1 Li dxx 23 -0.919734 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.026930D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.677091 3 H s 148 -1.677035 8 H s + 102 -1.157587 6 Li s 47 0.950966 3 H px + 49 0.949968 3 H pz 154 0.951201 8 H px + 156 0.950190 8 H pz 44 -0.831180 3 H px + 46 -0.830303 3 H pz 151 -0.831565 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781168D+00 + MO Center= -2.8D+00, -3.4D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586849 7 Li s 119 0.437431 7 Li s + 123 0.076050 7 Li s 73 0.039504 5 Li s + 131 -0.038249 7 Li s 141 -0.033993 7 Li dxx + 146 -0.033457 7 Li dzz 144 -0.032325 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.780928D+00 + MO Center= 1.3D+00, -3.3D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586845 5 Li s 61 0.437436 5 Li s + 65 0.075905 5 Li s 131 0.039873 7 Li s + 73 -0.038633 5 Li s 88 -0.034024 5 Li dzz + 83 -0.033372 5 Li dxx 86 -0.032330 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774755D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587257 6 Li s 90 0.435532 6 Li s + 94 0.085433 6 Li s 112 -0.039978 6 Li dxx + 117 -0.039903 6 Li dzz 115 -0.035719 6 Li dyy + 102 -0.029131 6 Li s 73 0.025713 5 Li s + 131 0.025728 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748747D+00 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587230 1 Li s 2 0.433649 1 Li s + 6 0.096274 1 Li s 14 -0.061578 1 Li s + 24 -0.045768 1 Li dxx 29 -0.045846 1 Li dzz + 10 0.043675 1 Li s 27 -0.041377 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.569694D-01 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246332 3 H s 148 0.245581 8 H s + 42 0.191899 3 H s 149 0.189280 8 H s + 40 0.182415 3 H s 147 0.182261 8 H s + 14 -0.133193 1 Li s 73 0.049806 5 Li s + 131 0.050013 7 Li s 10 -0.045825 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.875204D-01 + MO Center= 7.6D-02, -1.3D+00, 8.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.290880 2 H s 52 0.288180 4 H s + 94 0.197658 6 Li s 6 0.181476 1 Li s + 31 0.168993 2 H s 51 0.167655 4 H s + 123 0.118749 7 Li s 65 0.118001 5 Li s + 30 0.115570 2 H s 50 0.114701 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.592562D-01 + MO Center= 8.6D-02, -1.3D+00, 5.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.318485 2 H s 52 -0.320032 4 H s + 51 -0.189845 4 H s 31 0.188696 2 H s + 65 -0.161485 5 Li s 123 0.160304 7 Li s + 50 -0.125302 4 H s 30 0.124504 2 H s + 61 0.060210 5 Li s 119 -0.059674 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593231D-01 + MO Center= -1.1D+00, 5.4D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.435371 7 Li s 65 0.423943 5 Li s + 127 0.409646 7 Li s 69 0.399567 5 Li s + 14 0.278664 1 Li s 102 -0.266043 6 Li s + 98 -0.209265 6 Li s 124 -0.178831 7 Li px + 68 -0.173929 5 Li pz 33 -0.137044 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.552921D-01 + MO Center= -9.1D-01, 1.6D-01, -1.0D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.487681 5 Li s 131 -0.487255 7 Li s + 65 0.436301 5 Li s 123 -0.426240 7 Li s + 69 0.402453 5 Li s 127 -0.392751 7 Li s + 53 -0.205092 4 H s 33 0.202025 2 H s + 68 -0.200321 5 Li pz 124 0.195779 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.464428D-01 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.670135 6 Li s 94 0.330853 6 Li s + 102 0.330447 6 Li s 6 -0.168000 1 Li s + 33 -0.168258 2 H s 53 -0.168144 4 H s + 95 0.155775 6 Li px 97 0.153606 6 Li pz + 99 0.140120 6 Li px 101 0.139306 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.286545D-01 + MO Center= -7.9D-01, -2.3D+00, -7.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.221821 1 Li s 10 0.655783 1 Li s + 102 -0.437444 6 Li s 73 -0.353294 5 Li s + 131 -0.349845 7 Li s 33 -0.324429 2 H s + 53 -0.325875 4 H s 98 0.231140 6 Li s + 6 0.214006 1 Li s 12 -0.147623 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.149217D-01 + MO Center= -5.1D-01, -7.1D-01, -5.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.686062 1 Li s 70 0.266138 5 Li px + 130 0.266683 7 Li pz 73 -0.217554 5 Li s + 100 -0.215223 6 Li py 131 -0.213999 7 Li s + 102 -0.181921 6 Li s 129 -0.171930 7 Li py + 71 -0.169984 5 Li py 99 -0.164634 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.072713D-01 + MO Center= -9.2D-02, -4.2D-01, -9.2D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.669701 5 Li s 131 -1.667634 7 Li s + 33 0.592637 2 H s 53 -0.591571 4 H s + 17 0.585402 1 Li pz 15 -0.575582 1 Li px + 101 -0.336583 6 Li pz 99 0.330492 6 Li px + 128 -0.299224 7 Li px 72 0.295798 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.932805D-02 + MO Center= -2.1D-01, -1.3D+00, -2.0D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.445590 7 Li py 71 0.442325 5 Li py + 53 0.381411 4 H s 33 -0.379495 2 H s + 101 0.326958 6 Li pz 99 -0.323595 6 Li px + 70 -0.236169 5 Li px 130 0.235220 7 Li pz + 73 -0.232245 5 Li s 131 0.231683 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.747869D-02 + MO Center= 6.8D-01, -4.1D-01, 6.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.070056 6 Li s 14 -1.349262 1 Li s + 43 -0.884921 3 H s 150 0.783066 8 H s + 100 0.759221 6 Li py 103 -0.337020 6 Li px + 105 -0.330285 6 Li pz 104 0.299235 6 Li py + 131 -0.296690 7 Li s 73 -0.271029 5 Li s + + Vector 16 Occ=0.000000D+00 E=-8.792157D-02 + MO Center= -1.8D-01, -2.4D-01, -1.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.900018 6 Li s 14 -1.590896 1 Li s + 12 -0.593437 1 Li py 33 -0.554740 2 H s + 53 -0.555645 4 H s 72 0.454580 5 Li pz + 128 0.452979 7 Li px 103 -0.441090 6 Li px + 105 -0.433032 6 Li pz 69 0.375437 5 Li s + + Vector 17 Occ=0.000000D+00 E=-7.442598D-02 + MO Center= 4.7D-01, -1.0D+00, 4.7D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.078510 2 H s 53 -1.078706 4 H s + 131 -0.932681 7 Li s 73 0.901586 5 Li s + 101 -0.881879 6 Li pz 99 0.865732 6 Li px + 130 0.493009 7 Li pz 70 -0.490411 5 Li px + 134 0.368472 7 Li pz 74 -0.362605 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.338880D-02 + MO Center= 4.1D-01, -5.7D-01, 3.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.242573 6 Li s 73 -1.990224 5 Li s + 131 -1.965260 7 Li s 150 1.289400 8 H s + 10 1.186876 1 Li s 43 -1.076069 3 H s + 127 -0.994467 7 Li s 69 -0.987632 5 Li s + 104 0.689131 6 Li py 72 -0.667939 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.953536D-02 + MO Center= 9.9D-01, 1.3D+00, 9.8D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.317421 1 Li s 102 -5.428389 6 Li s + 73 -2.960095 5 Li s 131 -2.962583 7 Li s + 10 0.826316 1 Li s 103 0.822994 6 Li px + 16 0.811986 1 Li py 98 0.813202 6 Li s + 105 0.815684 6 Li pz 150 -0.748423 8 H s + + Vector 20 Occ=0.000000D+00 E=-6.561535D-02 + MO Center= -2.9D-02, 7.4D-01, -5.1D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.239850 6 Li s 73 -5.528832 5 Li s + 131 -5.491223 7 Li s 14 2.777568 1 Li s + 43 -1.784239 3 H s 150 1.354503 8 H s + 98 1.333821 6 Li s 103 -1.150924 6 Li px + 105 -1.150857 6 Li pz 76 -1.141263 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.234174D-02 + MO Center= -7.9D-01, -3.1D+00, -7.9D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.110850 1 Li s 102 -2.643364 6 Li s + 10 -1.333210 1 Li s 15 1.171262 1 Li px + 17 1.140582 1 Li pz 33 -1.071730 2 H s + 53 -1.071637 4 H s 98 0.588914 6 Li s + 11 0.553990 1 Li px 13 0.538513 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.081957D-02 + MO Center= 2.9D-01, 2.8D-01, 3.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.317436 7 Li s 73 3.169620 5 Li s + 132 -1.293541 7 Li px 76 1.261778 5 Li pz + 103 -1.256797 6 Li px 105 1.236346 6 Li pz + 99 -0.932853 6 Li px 101 0.936770 6 Li pz + 128 -0.771933 7 Li px 17 -0.754852 1 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.279912D-02 + MO Center= -1.3D+00, -5.0D-02, -1.3D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.004311 6 Li s 73 -3.126365 5 Li s + 131 -3.123057 7 Li s 14 2.920825 1 Li s + 98 1.766765 6 Li s 134 1.094324 7 Li pz + 74 1.086582 5 Li px 16 1.019771 1 Li py + 15 -0.980050 1 Li px 17 -0.984303 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.174985D-02 + MO Center= 2.8D+00, -9.0D-01, 2.8D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.903693 1 Li s 102 -12.220917 6 Li s + 10 3.590772 1 Li s 103 2.799599 6 Li px + 105 2.766698 6 Li pz 98 -2.712049 6 Li s + 15 1.879132 1 Li px 17 1.824296 1 Li pz + 73 -1.698883 5 Li s 131 -1.638099 7 Li s + + Vector 25 Occ=0.000000D+00 E=-5.024644D-02 + MO Center= -1.7D+00, 7.3D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.895479 5 Li pz 132 -0.891336 7 Li px + 17 -0.799739 1 Li pz 72 0.768636 5 Li pz + 128 -0.764886 7 Li px 15 0.759673 1 Li px + 69 0.662472 5 Li s 127 -0.654725 7 Li s + 53 -0.598977 4 H s 33 0.579242 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.656017D-02 + MO Center= -2.1D+00, -1.7D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.204533 1 Li s 102 -8.445122 6 Li s + 10 3.146404 1 Li s 15 1.952437 1 Li px + 17 1.861871 1 Li pz 73 -1.425955 5 Li s + 131 -1.303429 7 Li s 16 1.236594 1 Li py + 11 1.050402 1 Li px 13 1.031723 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.578796D-02 + MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.647016 5 Li s 131 -5.643411 7 Li s + 17 3.474000 1 Li pz 15 -3.387253 1 Li px + 103 0.758459 6 Li px 105 -0.761380 6 Li pz + 134 0.652920 7 Li pz 74 -0.631717 5 Li px + 76 0.629027 5 Li pz 132 -0.624340 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.142976D-02 + MO Center= 6.1D-01, -1.5D+00, 5.7D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.219074 1 Li pz 15 2.135379 1 Li px + 103 -1.296140 6 Li px 105 1.251870 6 Li pz + 133 -1.230125 7 Li py 75 1.208128 5 Li py + 76 0.915724 5 Li pz 132 -0.916951 7 Li px + 127 0.591229 7 Li s 69 -0.582143 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.912284D-02 + MO Center= 3.0D-01, -1.3D+00, 2.6D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.859810 1 Li s 131 -5.575689 7 Li s + 73 -5.518545 5 Li s 16 3.446240 1 Li py + 102 -3.310023 6 Li s 104 1.666037 6 Li py + 75 -1.222582 5 Li py 133 -1.200490 7 Li py + 17 1.158723 1 Li pz 10 -1.114223 1 Li s + + Vector 30 Occ=0.000000D+00 E=-3.802197D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.800797 1 Li s 73 -10.250137 5 Li s + 131 -10.127176 7 Li s 102 5.117839 6 Li s + 16 4.317425 1 Li py 76 -2.325217 5 Li pz + 132 -2.301401 7 Li px 15 1.425771 1 Li px + 17 1.371841 1 Li pz 103 -0.947303 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.173852D-02 + MO Center= -7.8D-02, -2.1D+00, -9.1D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 37.777055 5 Li s 131 -37.507512 7 Li s + 17 14.102472 1 Li pz 15 -13.973978 1 Li px + 75 -5.111458 5 Li py 133 5.050084 7 Li py + 134 4.931694 7 Li pz 74 -4.877791 5 Li px + 76 4.429247 5 Li pz 132 -4.324691 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.043965D-02 + MO Center= 3.3D-01, -1.3D+00, 3.4D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.076226 1 Li s 131 -17.690289 7 Li s + 73 -17.077478 5 Li s 132 -4.741357 7 Li px + 76 -4.684504 5 Li pz 17 3.740282 1 Li pz + 15 3.562680 1 Li px 104 3.139715 6 Li py + 10 1.983935 1 Li s 134 1.717643 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-2.725855D-02 + MO Center= -1.0D+00, -7.8D-01, -9.7D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.800933 1 Li s 73 -22.185530 5 Li s + 131 -22.290735 7 Li s 16 5.705418 1 Li py + 134 5.119341 7 Li pz 74 5.034859 5 Li px + 102 -4.312193 6 Li s 76 -2.495690 5 Li pz + 132 -2.435004 7 Li px 75 2.356734 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.600338D-02 + MO Center= 7.2D-02, -5.2D-01, 6.3D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.099488 5 Li s 105 -3.940400 6 Li pz + 103 3.838333 6 Li px 131 -3.809135 7 Li s + 15 -3.697531 1 Li px 17 3.699558 1 Li pz + 74 -3.500562 5 Li px 134 3.451737 7 Li pz + 69 1.054603 5 Li s 127 -1.041442 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.285887D-02 + MO Center= 1.6D+00, -1.2D+00, 1.6D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 48.585489 6 Li s 14 -43.245762 1 Li s + 103 -9.041545 6 Li px 105 -8.898814 6 Li pz + 17 -7.657215 1 Li pz 15 -7.596209 1 Li px + 73 -2.868452 5 Li s 131 -2.504021 7 Li s + 98 -1.783872 6 Li s 150 -1.775277 8 H s + + Vector 36 Occ=0.000000D+00 E=-2.134879D-02 + MO Center= -1.6D+00, 2.8D-01, -1.6D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.870762 5 Li s 131 -17.482991 7 Li s + 76 5.238330 5 Li pz 132 -5.158034 7 Li px + 33 -2.534846 2 H s 105 2.542330 6 Li pz + 53 2.518974 4 H s 103 -2.502142 6 Li px + 15 -2.328930 1 Li px 17 2.315728 1 Li pz + + Vector 37 Occ=0.000000D+00 E=-1.975894D-02 + MO Center= -3.5D-01, -5.9D-01, -3.6D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.605722 1 Li s 10 9.010260 1 Li s + 73 -8.676555 5 Li s 131 -8.661218 7 Li s + 127 -4.665692 7 Li s 69 -4.641807 5 Li s + 102 -3.933406 6 Li s 98 -2.917011 6 Li s + 12 2.873153 1 Li py 15 2.382099 1 Li px + + Vector 38 Occ=0.000000D+00 E=-1.772745D-02 + MO Center= -5.3D-01, -5.5D-01, -5.5D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.676793 1 Li s 102 -21.942648 6 Li s + 98 -6.728539 6 Li s 17 4.100895 1 Li pz + 15 3.951972 1 Li px 33 3.681455 2 H s + 53 3.670605 4 H s 131 -2.746404 7 Li s + 105 2.597426 6 Li pz 103 2.578627 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.579961D-02 + MO Center= -4.7D-01, 9.9D-01, -4.8D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.681085 5 Li s 131 -25.342538 7 Li s + 17 11.343134 1 Li pz 15 -11.262203 1 Li px + 69 -5.483646 5 Li s 127 5.450360 7 Li s + 134 4.294169 7 Li pz 74 -4.254001 5 Li px + 75 -4.214801 5 Li py 133 4.174555 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.434764D-02 + MO Center= -1.8D+00, -1.8D-01, -1.8D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.528629 6 Li s 131 -11.618931 7 Li s + 73 -10.977078 5 Li s 10 -7.772109 1 Li s + 14 5.215515 1 Li s 98 3.554940 6 Li s + 103 -3.177554 6 Li px 105 -3.136292 6 Li pz + 132 -3.063092 7 Li px 76 -3.029306 5 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.245544D-02 + MO Center= 4.4D-01, 6.7D-01, 4.5D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.552944 1 Li s 73 -17.376358 5 Li s + 131 -17.183262 7 Li s 102 -10.545922 6 Li s + 16 6.922333 1 Li py 98 -4.427518 6 Li s + 74 4.259509 5 Li px 134 4.263719 7 Li pz + 10 3.767418 1 Li s 76 -2.229475 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 1.331532D-03 + MO Center= 6.7D-02, -1.4D+00, 6.4D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.240989 6 Li s 14 10.337484 1 Li s + 73 -10.235984 5 Li s 131 -9.907077 7 Li s + 10 6.196406 1 Li s 69 -5.226958 5 Li s + 127 -5.219723 7 Li s 98 -4.850820 6 Li s + 16 3.201575 1 Li py 33 2.420931 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.692787D-03 + MO Center= -2.4D-01, 8.6D-01, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.023951 1 Li s 73 -3.574166 5 Li s + 131 -3.506057 7 Li s 69 2.935958 5 Li s + 127 2.925734 7 Li s 10 -2.641835 1 Li s + 98 2.355486 6 Li s 102 -1.368384 6 Li s + 53 -1.235353 4 H s 33 -1.199639 2 H s + + Vector 44 Occ=0.000000D+00 E= 4.473746D-03 + MO Center= -3.7D-01, -2.4D+00, -3.9D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.082780 7 Li s 73 19.940393 5 Li s + 17 9.495303 1 Li pz 15 -9.331246 1 Li px + 75 -2.533311 5 Li py 133 2.518531 7 Li py + 134 2.515074 7 Li pz 74 -2.454614 5 Li px + 53 2.398120 4 H s 33 -2.370809 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.334251D-03 + MO Center= -8.7D-01, -1.4D+00, -8.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.973803 5 Li s 131 -14.908840 7 Li s + 17 4.943045 1 Li pz 15 -4.826988 1 Li px + 33 -3.890690 2 H s 53 3.855975 4 H s + 75 -2.541363 5 Li py 133 2.529993 7 Li py + 76 1.646115 5 Li pz 132 -1.618159 7 Li px + + Vector 46 Occ=0.000000D+00 E= 8.805931D-03 + MO Center= -5.6D-01, -4.7D-01, -5.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.706422 1 Li s 73 -12.274192 5 Li s + 131 -11.935239 7 Li s 102 -6.927385 6 Li s + 15 3.155794 1 Li px 17 3.005936 1 Li pz + 76 -2.936629 5 Li pz 132 -2.869794 7 Li px + 16 2.031209 1 Li py 98 -1.917600 6 Li s + + Vector 47 Occ=0.000000D+00 E= 1.579119D-02 + MO Center= -5.3D-01, -5.0D-01, -5.1D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.067558 5 Li s 131 -15.096256 7 Li s + 33 -4.203258 2 H s 53 4.188632 4 H s + 17 3.603538 1 Li pz 15 -3.572543 1 Li px + 76 2.701906 5 Li pz 132 -2.699192 7 Li px + 134 2.350044 7 Li pz 74 -2.314097 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.769852D-02 + MO Center= 4.7D-01, -1.6D+00, 4.7D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.567216 6 Li s 131 -13.859703 7 Li s + 73 -13.729112 5 Li s 98 -8.154848 6 Li s + 14 6.752445 1 Li s 103 -3.374182 6 Li px + 76 -3.341636 5 Li pz 132 -3.355812 7 Li px + 105 -3.296541 6 Li pz 16 2.855690 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.370650D-02 + MO Center= -1.1D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.969513 1 Li s 102 -21.480037 6 Li s + 15 4.515388 1 Li px 17 4.460498 1 Li pz + 98 3.749701 6 Li s 103 3.763746 6 Li px + 105 3.700761 6 Li pz 10 -3.464021 1 Li s + 16 2.047412 1 Li py 69 -1.466340 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.804656D-02 + MO Center= -9.5D-01, -4.9D-01, -9.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.399428 5 Li s 131 -26.467354 7 Li s + 17 9.515733 1 Li pz 15 -9.334243 1 Li px + 134 4.268039 7 Li pz 74 -4.182800 5 Li px + 33 4.075815 2 H s 53 -4.035044 4 H s + 75 -3.123621 5 Li py 76 3.108754 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.869613D-02 + MO Center= 2.4D-01, -9.2D-01, 2.3D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.294184 5 Li s 131 -20.283249 7 Li s + 17 5.305115 1 Li pz 15 -5.203899 1 Li px + 69 -3.851655 5 Li s 76 3.816422 5 Li pz + 127 3.812205 7 Li s 132 -3.806386 7 Li px + 105 3.271811 6 Li pz 103 -3.207101 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.170352D-02 + MO Center= 5.6D-01, -1.6D+00, 5.6D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.562112 1 Li s 102 -10.075585 6 Li s + 98 -6.726204 6 Li s 131 -6.386918 7 Li s + 73 -6.007061 5 Li s 33 4.035006 2 H s + 53 3.931827 4 H s 99 2.069844 6 Li px + 101 2.019930 6 Li pz 17 1.997905 1 Li pz + + Vector 53 Occ=0.000000D+00 E= 3.362901D-02 + MO Center= -7.2D-01, -5.1D-01, -7.5D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.152198 1 Li s 102 -15.226968 6 Li s + 73 -13.743125 5 Li s 131 -13.340457 7 Li s + 16 4.382932 1 Li py 69 -4.260688 5 Li s + 127 -4.269011 7 Li s 53 3.566466 4 H s + 33 3.479241 2 H s 15 3.145582 1 Li px + + Vector 54 Occ=0.000000D+00 E= 4.836362D-02 + MO Center= -7.5D-01, -1.8D+00, -7.4D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.371343 1 Li s 73 -15.162539 5 Li s + 131 -15.151863 7 Li s 10 -13.236861 1 Li s + 102 -8.860663 6 Li s 69 4.646068 5 Li s + 127 4.644102 7 Li s 16 4.155159 1 Li py + 98 4.054399 6 Li s 33 -3.867105 2 H s + + Vector 55 Occ=0.000000D+00 E= 6.078486D-02 + MO Center= -8.2D-01, -1.0D+00, -8.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.604213 1 Li s 131 -6.530674 7 Li s + 73 -6.341440 5 Li s 98 -5.639776 6 Li s + 102 4.780736 6 Li s 10 -3.420775 1 Li s + 16 2.742678 1 Li py 12 -2.495361 1 Li py + 53 2.479478 4 H s 33 2.398419 2 H s + + Vector 56 Occ=0.000000D+00 E= 6.593618D-02 + MO Center= 2.0D-02, -4.4D-01, 7.6D-04, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.058977 5 Li s 131 -9.831235 7 Li s + 69 -4.712983 5 Li s 33 -4.662952 2 H s + 53 4.656017 4 H s 127 4.626932 7 Li s + 17 2.674225 1 Li pz 15 -2.645086 1 Li px + 76 2.072135 5 Li pz 132 -2.018350 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.732781D-02 + MO Center= -4.5D-01, -4.2D-01, -4.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.314100 2 H s 53 7.278322 4 H s + 10 -6.079259 1 Li s 102 -3.874982 6 Li s + 150 2.190452 8 H s 43 -2.096569 3 H s + 98 -1.851035 6 Li s 11 -1.822724 1 Li px + 13 -1.769758 1 Li pz 131 1.598068 7 Li s + + Vector 58 Occ=0.000000D+00 E= 7.789303D-02 + MO Center= 2.9D-01, 2.4D+00, 3.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 20.133848 6 Li s 14 -15.417825 1 Li s + 150 -5.093155 8 H s 43 5.065194 3 H s + 10 -3.863696 1 Li s 103 -3.259802 6 Li px + 105 -3.215205 6 Li pz 98 2.559875 6 Li s + 42 -2.449047 3 H s 149 2.460801 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.122095D-02 + MO Center= -6.5D-01, -1.3D+00, -6.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.375727 5 Li s 127 -5.245739 7 Li s + 131 5.266399 7 Li s 69 5.208158 5 Li s + 13 3.999403 1 Li pz 11 -3.879055 1 Li px + 15 2.934289 1 Li px 17 -2.938338 1 Li pz + 130 1.864008 7 Li pz 70 -1.816690 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.899736D-02 + MO Center= 3.3D-02, -8.3D-01, -6.7D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.654163 1 Li s 98 -5.975840 6 Li s + 131 -5.267205 7 Li s 73 -5.149288 5 Li s + 10 4.775780 1 Li s 53 3.706290 4 H s + 33 3.665596 2 H s 69 -3.594457 5 Li s + 127 -3.461703 7 Li s 99 1.670343 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.185493D-01 + MO Center= -6.8D-01, -5.1D-01, -6.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.048209 2 H s 53 -1.998028 4 H s + 52 0.898653 4 H s 13 -0.892496 1 Li pz + 32 -0.880749 2 H s 11 0.859282 1 Li px + 146 -0.621219 7 Li dzz 83 0.617757 5 Li dxx + 142 0.433143 7 Li dxy 87 -0.423878 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.215627D-01 + MO Center= -2.0D-01, -9.3D-01, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.325893 1 Li s 53 -1.852654 4 H s + 98 -1.842431 6 Li s 33 -1.608429 2 H s + 14 1.441333 1 Li s 131 -1.108887 7 Li s + 73 -1.021410 5 Li s 94 1.006895 6 Li s + 99 0.919470 6 Li px 11 0.884325 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.241658D-01 + MO Center= -1.7D-01, -8.3D-01, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.865844 2 H s 53 -3.717053 4 H s + 13 -1.669219 1 Li pz 11 1.593267 1 Li px + 73 0.947984 5 Li s 131 -0.914582 7 Li s + 17 0.888159 1 Li pz 15 -0.850855 1 Li px + 52 0.814989 4 H s 32 -0.800118 2 H s + + Vector 64 Occ=0.000000D+00 E= 1.365004D-01 + MO Center= -5.3D-01, -8.3D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.643711 1 Li s 98 -3.080673 6 Li s + 69 -2.512530 5 Li s 127 -2.499855 7 Li s + 53 2.156369 4 H s 33 2.128767 2 H s + 14 1.693913 1 Li s 12 1.090630 1 Li py + 6 -1.006786 1 Li s 99 0.984515 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.538756D-01 + MO Center= -6.8D-01, -5.4D-01, -6.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.431640 5 Li s 131 -3.399543 7 Li s + 33 -2.622193 2 H s 53 2.618467 4 H s + 17 1.487529 1 Li pz 15 -1.467896 1 Li px + 85 -0.943471 5 Li dxz 143 0.933507 7 Li dxz + 69 -0.801785 5 Li s 127 0.778729 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.598370D-01 + MO Center= -4.8D-01, -6.8D-01, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.326235 1 Li s 98 -3.828398 6 Li s + 33 2.856073 2 H s 53 2.803661 4 H s + 69 -2.045044 5 Li s 127 -2.045015 7 Li s + 14 1.940931 1 Li s 12 1.520140 1 Li py + 73 -1.446473 5 Li s 131 -1.402344 7 Li s + + Vector 67 Occ=0.000000D+00 E= 1.687131D-01 + MO Center= 9.8D-02, -9.3D-01, 9.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.945806 7 Li dxy 87 0.937847 5 Li dyz + 116 0.899742 6 Li dyz 113 -0.886015 6 Li dxy + 33 -0.856552 2 H s 53 0.852931 4 H s + 32 -0.840398 2 H s 52 0.837594 4 H s + 84 0.663121 5 Li dxy 145 -0.645913 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.933701D-01 + MO Center= -8.5D-02, -6.5D-01, -8.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.574400 6 Li s 10 2.277362 1 Li s + 98 -1.972157 6 Li s 73 -1.560473 5 Li s + 131 -1.537943 7 Li s 14 -1.488516 1 Li s + 87 -1.048150 5 Li dyz 142 -1.046453 7 Li dxy + 103 -0.780883 6 Li px 105 -0.772221 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.055901D-01 + MO Center= 1.0D-01, -1.2D+00, 9.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.197726 1 Li s 33 3.326309 2 H s + 53 3.288625 4 H s 69 -2.792792 5 Li s + 127 -2.796457 7 Li s 10 2.695200 1 Li s + 73 -2.003334 5 Li s 131 -1.961243 7 Li s + 98 -1.827991 6 Li s 114 1.614557 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.151369D-01 + MO Center= -4.6D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.062135 4 H s 33 3.046765 2 H s + 73 -2.741945 5 Li s 131 2.725682 7 Li s + 17 -1.614678 1 Li pz 15 1.590867 1 Li px + 9 -1.345695 1 Li pz 7 1.318274 1 Li px + 84 -1.078767 5 Li dxy 145 1.082423 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.215055D-01 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.179512 6 Li s 14 -3.032683 1 Li s + 10 2.561588 1 Li s 69 -2.186608 5 Li s + 127 -2.190486 7 Li s 33 -2.035504 2 H s + 53 -2.026589 4 H s 131 1.842507 7 Li s + 73 1.823934 5 Li s 99 -1.478689 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.420012D-01 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.613559 1 Li s 98 -5.063296 6 Li s + 33 4.498763 2 H s 53 4.454941 4 H s + 102 -2.201856 6 Li s 6 -1.771016 1 Li s + 131 -1.536338 7 Li s 73 -1.518623 5 Li s + 99 1.321994 6 Li px 101 1.314164 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.451819D-01 + MO Center= 6.0D-02, -1.1D+00, 6.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.538433 4 H s 33 2.514401 2 H s + 69 2.493750 5 Li s 127 -2.493971 7 Li s + 73 -2.410391 5 Li s 131 2.416268 7 Li s + 32 1.800238 2 H s 52 -1.802020 4 H s + 72 0.913567 5 Li pz 128 -0.917864 7 Li px + + Vector 74 Occ=0.000000D+00 E= 2.597886D-01 + MO Center= -8.7D-01, -1.2D+00, -8.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.384951 1 Li dzz 24 1.377869 1 Li dxx + 52 -0.985931 4 H s 127 0.963216 7 Li s + 69 -0.930665 5 Li s 32 0.911891 2 H s + 33 -0.640938 2 H s 146 -0.613141 7 Li dzz + 83 0.609902 5 Li dxx 53 0.602670 4 H s + + Vector 75 Occ=0.000000D+00 E= 2.760599D-01 + MO Center= 1.2D-01, -8.9D-01, 8.6D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.168054 1 Li s 131 -4.317004 7 Li s + 73 -4.277957 5 Li s 32 4.231977 2 H s + 52 4.197690 4 H s 33 4.081040 2 H s + 53 4.092352 4 H s 94 -3.826659 6 Li s + 65 -2.603273 5 Li s 95 2.615736 6 Li px + + Vector 76 Occ=0.000000D+00 E= 2.838152D-01 + MO Center= -6.3D-01, -9.8D-01, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.088448 1 Li s 102 -5.572030 6 Li s + 131 -2.807182 7 Li s 73 -2.789778 5 Li s + 33 -2.445519 2 H s 53 -2.409759 4 H s + 98 1.796424 6 Li s 10 1.309368 1 Li s + 27 1.143419 1 Li dyy 12 1.008203 1 Li py + + Vector 77 Occ=0.000000D+00 E= 2.993207D-01 + MO Center= -3.3D-01, -8.8D-01, -3.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.834244 5 Li s 131 -9.742621 7 Li s + 32 -4.739919 2 H s 52 4.722156 4 H s + 33 -4.466717 2 H s 53 4.444264 4 H s + 65 -3.257890 5 Li s 123 3.210882 7 Li s + 68 -3.025926 5 Li pz 124 2.986128 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.036266D-01 + MO Center= 1.1D-02, -8.5D-01, 6.6D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.306598 1 Li s 102 -7.995178 6 Li s + 10 -7.300277 1 Li s 94 3.616967 6 Li s + 6 -3.516388 1 Li s 98 3.438447 6 Li s + 7 -3.246671 1 Li px 9 -3.206548 1 Li pz + 95 -2.914816 6 Li px 97 -2.843623 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.272317D-01 + MO Center= -2.4D-01, -4.8D-01, -2.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.212034 6 Li s 14 -4.428344 1 Li s + 26 2.830796 1 Li dxz 94 -2.842454 6 Li s + 123 2.785491 7 Li s 65 2.760331 5 Li s + 131 -2.584305 7 Li s 73 -2.482465 5 Li s + 98 -2.214312 6 Li s 95 2.144448 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.440057D-01 + MO Center= -4.0D-01, -4.1D-01, -4.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.645612 5 Li s 131 -9.583086 7 Li s + 9 -3.132417 1 Li pz 7 3.076033 1 Li px + 32 3.014582 2 H s 52 -2.993462 4 H s + 17 2.883108 1 Li pz 15 -2.838471 1 Li px + 33 2.644147 2 H s 53 -2.632328 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.498887D-01 + MO Center= 2.6D-01, 2.8D+00, 2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.192366 1 Li s 102 -3.656695 6 Li s + 131 -3.667449 7 Li s 73 -3.485007 5 Li s + 6 -2.023761 1 Li s 42 -1.730063 3 H s + 149 -1.553898 8 H s 98 1.485672 6 Li s + 123 1.234708 7 Li s 43 1.227568 3 H s + + Vector 82 Occ=0.000000D+00 E= 3.543385D-01 + MO Center= -2.6D-01, -7.3D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.132629 1 Li s 10 -3.818645 1 Li s + 73 -2.985256 5 Li s 131 -2.963369 7 Li s + 6 -2.857396 1 Li s 27 1.155883 1 Li dyy + 127 1.137777 7 Li s 69 1.087099 5 Li s + 26 1.051969 1 Li dxz 33 -0.850207 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.629923D-01 + MO Center= -6.6D-01, -3.0D-01, -7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.201067 1 Li dyz 25 1.192586 1 Li dxy + 7 1.144177 1 Li px 9 -1.147868 1 Li pz + 33 -1.142245 2 H s 53 1.140727 4 H s + 131 1.139671 7 Li s 73 -1.075605 5 Li s + 66 1.002131 5 Li px 126 -0.999559 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.667164D-01 + MO Center= -7.9D-01, -8.4D-01, -7.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.627895 5 Li s 127 -1.578144 7 Li s + 13 1.104508 1 Li pz 11 -1.080791 1 Li px + 25 -0.972882 1 Li dxy 28 0.975366 1 Li dyz + 85 -0.830309 5 Li dxz 143 0.804690 7 Li dxz + 65 0.783439 5 Li s 70 -0.750867 5 Li px + + Vector 85 Occ=0.000000D+00 E= 3.706481D-01 + MO Center= -5.0D-01, -4.3D-01, -5.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.613063 1 Li s 102 -4.264212 6 Li s + 73 -2.516906 5 Li s 131 -2.484108 7 Li s + 15 1.071049 1 Li px 17 1.048714 1 Li pz + 16 0.942625 1 Li py 53 -0.901228 4 H s + 33 -0.891110 2 H s 32 0.845849 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.763129D-01 + MO Center= -4.3D-01, -9.8D-01, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.623927 2 H s 53 2.608678 4 H s + 98 -2.183836 6 Li s 10 2.138064 1 Li s + 6 1.693487 1 Li s 67 1.216073 5 Li py + 125 1.213139 7 Li py 32 1.105487 2 H s + 52 1.100906 4 H s 27 -1.026007 1 Li dyy + + Vector 87 Occ=0.000000D+00 E= 3.803622D-01 + MO Center= 2.9D-01, -9.0D-01, 2.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.298836 2 H s 53 -1.271015 4 H s + 131 0.642829 7 Li s 73 -0.608362 5 Li s + 101 -0.593165 6 Li pz 99 0.582859 6 Li px + 93 -0.554850 6 Li pz 67 -0.548499 5 Li py + 91 0.545233 6 Li px 125 0.546925 7 Li py + + Vector 88 Occ=0.000000D+00 E= 3.872125D-01 + MO Center= -4.3D-01, -1.4D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.544435 1 Li s 73 -4.565872 5 Li s + 131 -4.535699 7 Li s 94 -2.760771 6 Li s + 98 -2.181327 6 Li s 112 1.876519 6 Li dxx + 117 1.874591 6 Li dzz 115 1.827941 6 Li dyy + 16 1.480576 1 Li py 7 -1.472915 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.986333D-01 + MO Center= -5.5D-01, -8.9D-01, -6.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.078331 1 Li pz 7 3.011701 1 Li px + 131 3.012453 7 Li s 73 -2.859753 5 Li s + 33 -2.178182 2 H s 83 -2.123871 5 Li dxx + 66 2.057362 5 Li px 146 2.057921 7 Li dzz + 13 1.952982 1 Li pz 53 1.954553 4 H s + + Vector 90 Occ=0.000000D+00 E= 3.995972D-01 + MO Center= 5.8D-01, -9.3D-01, 6.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.638140 1 Li s 102 -3.080367 6 Li s + 53 1.573336 4 H s 96 1.579308 6 Li py + 33 1.242662 2 H s 92 -1.072773 6 Li py + 94 -1.035853 6 Li s 100 -0.993919 6 Li py + 73 -0.973646 5 Li s 126 -0.882054 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.156933D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.526735 1 Li s 26 -3.893377 1 Li dxz + 73 -3.079520 5 Li s 131 -3.057580 7 Li s + 6 -2.474370 1 Li s 10 -2.399847 1 Li s + 102 -2.155459 6 Li s 7 -2.081854 1 Li px + 9 -2.045978 1 Li pz 95 -2.006049 6 Li px + + Vector 92 Occ=0.000000D+00 E= 4.251209D-01 + MO Center= -6.4D-01, -1.7D+00, -6.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.262386 1 Li s 7 2.505044 1 Li px + 9 2.441854 1 Li pz 26 2.305379 1 Li dxz + 73 -2.301025 5 Li s 131 -2.292766 7 Li s + 95 2.020057 6 Li px 97 1.984840 6 Li pz + 114 -1.910194 6 Li dxz 8 -1.470240 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.416930D-01 + MO Center= -7.8D-03, -9.8D-01, -1.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.470942 2 H s 52 -4.003976 4 H s + 9 -3.680942 1 Li pz 7 3.582252 1 Li px + 95 2.364587 6 Li px 97 -2.214517 6 Li pz + 69 1.759268 5 Li s 127 -1.749463 7 Li s + 13 1.719966 1 Li pz 11 -1.661719 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.456749D-01 + MO Center= -3.2D-01, -1.1D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.999773 4 H s 14 4.733333 1 Li s + 32 -4.546850 2 H s 102 -2.785169 6 Li s + 124 2.342671 7 Li px 68 2.282332 5 Li pz + 117 2.122061 6 Li dzz 97 -2.102157 6 Li pz + 112 1.992650 6 Li dxx 141 1.935448 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.659746D-01 + MO Center= -2.4D-01, 9.2D-02, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.541442 1 Li dxx 29 3.545477 1 Li dzz + 6 -2.400981 1 Li s 14 -2.308343 1 Li s + 7 2.294065 1 Li px 98 2.299208 6 Li s + 9 2.267861 1 Li pz 10 -2.266348 1 Li s + 27 2.140524 1 Li dyy 8 1.866821 1 Li py + + Vector 96 Occ=0.000000D+00 E= 4.693226D-01 + MO Center= 3.9D-01, 2.9D+00, 4.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.216229 7 Li s 73 2.181570 5 Li s + 32 1.852528 2 H s 52 -1.839369 4 H s + 127 1.628799 7 Li s 69 -1.619765 5 Li s + 9 -1.227936 1 Li pz 7 1.159879 1 Li px + 53 0.774192 4 H s 33 -0.744557 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.839794D-01 + MO Center= -2.4D-02, -1.2D+00, -1.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.998371 2 H s 52 -3.934651 4 H s + 124 -1.946185 7 Li px 68 1.930282 5 Li pz + 53 1.798523 4 H s 33 -1.788234 2 H s + 141 -1.686385 7 Li dxx 88 1.670042 5 Li dzz + 123 1.160216 7 Li s 131 1.165985 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.078816D-01 + MO Center= 2.0D-01, 1.5D+00, 2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.930517 6 Li s 33 -3.187833 2 H s + 53 -3.182219 4 H s 102 -3.097386 6 Li s + 29 -2.077039 1 Li dzz 24 -2.055227 1 Li dxx + 32 1.992462 2 H s 52 1.975140 4 H s + 8 -1.902324 1 Li py 73 1.614114 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.196906D-01 + MO Center= 3.0D-01, 2.1D+00, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.325360 6 Li s 14 -4.960392 1 Li s + 42 -3.166482 3 H s 43 2.855182 3 H s + 149 2.868703 8 H s 150 -2.745848 8 H s + 10 2.002945 1 Li s 26 -1.448221 1 Li dxz + 95 -1.447572 6 Li px 32 -1.423299 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.479068D-01 + MO Center= 8.5D-02, 4.5D-01, 8.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.531739 6 Li s 14 -4.362798 1 Li s + 98 2.698805 6 Li s 33 -2.603757 2 H s + 53 -2.605414 4 H s 26 2.405888 1 Li dxz + 149 2.376166 8 H s 95 2.347539 6 Li px + 97 2.312776 6 Li pz 10 -2.168750 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.756641D-01 + MO Center= -5.1D-01, -1.3D+00, -5.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.972065 1 Li pz 7 2.931139 1 Li px + 53 -2.270068 4 H s 123 2.203395 7 Li s + 65 -2.188016 5 Li s 33 2.161634 2 H s + 52 2.068990 4 H s 131 2.053492 7 Li s + 32 -2.022996 2 H s 73 -1.939223 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.771843D-01 + MO Center= 6.2D-02, -1.0D+00, 6.9D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.008972 6 Li s 102 3.381906 6 Li s + 73 -2.889552 5 Li s 131 -2.796048 7 Li s + 33 2.685919 2 H s 14 2.670420 1 Li s + 53 2.603797 4 H s 6 2.449663 1 Li s + 98 -2.262694 6 Li s 29 -1.950005 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.152867D-01 + MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.056837 4 H s 32 3.014799 2 H s + 69 -1.229470 5 Li s 127 1.231121 7 Li s + 73 1.218239 5 Li s 131 -1.222354 7 Li s + 65 1.101868 5 Li s 123 -1.078658 7 Li s + 97 -0.922769 6 Li pz 95 0.875273 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.293201D-01 + MO Center= 7.7D-02, -1.1D+00, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.667894 6 Li s 32 -2.026752 2 H s + 52 -1.932258 4 H s 14 1.500535 1 Li s + 123 1.305533 7 Li s 65 1.250174 5 Li s + 98 -1.216992 6 Li s 95 -1.106956 6 Li px + 97 -1.070330 6 Li pz 124 0.809534 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.747362D-01 + MO Center= -1.6D-01, -1.3D+00, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.449041 2 H s 52 -2.419842 4 H s + 9 -2.375147 1 Li pz 7 2.355304 1 Li px + 24 1.321881 1 Li dxx 29 -1.306182 1 Li dzz + 25 1.018910 1 Li dxy 28 -1.019601 1 Li dyz + 65 -0.986340 5 Li s 123 0.964288 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.066561D-01 + MO Center= -6.3D-02, -1.2D+00, 3.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.991419 2 H s 52 -1.924568 4 H s + 123 -1.301629 7 Li s 65 1.266225 5 Li s + 9 -1.007380 1 Li pz 7 0.922503 1 Li px + 69 0.905676 5 Li s 127 -0.909680 7 Li s + 29 -0.754449 1 Li dzz 24 0.734775 1 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.092594D-01 + MO Center= 3.8D-01, 2.0D+00, 3.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.496327 1 Li s 102 -1.377235 6 Li s + 6 -1.287749 1 Li s 94 0.777970 6 Li s + 52 0.767864 4 H s 7 -0.759543 1 Li px + 9 -0.693581 1 Li pz 53 -0.623696 4 H s + 32 0.620476 2 H s 148 0.615299 8 H s + + Vector 108 Occ=0.000000D+00 E= 8.285385D-01 + MO Center= 1.6D-01, 8.2D-01, 1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.832168 4 H s 32 1.794843 2 H s + 6 -1.318014 1 Li s 65 -1.195675 5 Li s + 123 -1.147623 7 Li s 53 -1.138980 4 H s + 33 -1.131867 2 H s 98 0.697397 6 Li s + 27 0.655062 1 Li dyy 102 -0.535528 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.351567D-01 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.855407 3 H px 49 -0.853605 3 H pz + 154 -0.846458 8 H px 156 0.844005 8 H pz + 131 -0.713202 7 Li s 73 0.704638 5 Li s + 7 0.229654 1 Li px 9 -0.230145 1 Li pz + 69 -0.185623 5 Li s 127 0.175540 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.444516D-01 + MO Center= 4.1D-01, 2.5D+00, 4.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.970990 6 Li s 10 -1.214523 1 Li s + 102 -1.155409 6 Li s 48 -1.075012 3 H py + 155 1.067743 8 H py 14 1.055956 1 Li s + 52 0.996550 4 H s 32 0.952085 2 H s + 65 -0.866825 5 Li s 123 -0.837090 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.718435D-01 + MO Center= -5.2D-04, -7.8D-01, -1.6D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.592897 2 H s 53 1.576417 4 H s + 94 1.340451 6 Li s 65 -1.189802 5 Li s + 123 -1.176573 7 Li s 32 -1.041243 2 H s + 52 -1.010173 4 H s 6 0.871926 1 Li s + 115 -0.850040 6 Li dyy 27 -0.658180 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.078532D+00 + MO Center= -8.1D-01, -3.4D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.622353 7 Li dzz 77 0.610003 5 Li dxx + 136 0.589390 7 Li dxy 81 -0.564686 5 Li dyz + 137 -0.525834 7 Li dxz 32 -0.488113 2 H s + 138 0.488156 7 Li dyy 79 0.481820 5 Li dxz + 52 0.477829 4 H s 80 -0.465854 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.086983D+00 + MO Center= -1.0D+00, -3.4D-01, -4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.160635 7 Li dyz 78 -0.972875 5 Li dxy + 137 0.877245 7 Li dxz 79 -0.777362 5 Li dxz + 33 -0.623391 2 H s 145 -0.597922 7 Li dyz + 53 0.565644 4 H s 84 0.495497 5 Li dxy + 143 -0.420769 7 Li dxz 85 0.372845 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.088281D+00 + MO Center= -4.5D-01, -3.6D-01, -1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.330890 1 Li s 14 -0.979938 1 Li s + 10 -0.835296 1 Li s 78 0.820785 5 Li dxy + 98 0.824698 6 Li s 79 0.718917 5 Li dxz + 73 0.644597 5 Li s 139 0.638998 7 Li dyz + 131 0.600629 7 Li s 137 0.562618 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.092397D+00 + MO Center= -6.1D-01, -4.0D-01, -8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.194161 1 Li s 6 -1.427719 1 Li s + 73 -1.139346 5 Li s 131 -1.136272 7 Li s + 78 -1.127957 5 Li dxy 139 -1.068619 7 Li dyz + 102 -0.727642 6 Li s 98 -0.707210 6 Li s + 53 0.652728 4 H s 84 0.641470 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.119163D+00 + MO Center= -6.7D-01, -4.0D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.484666 2 H s 53 -1.443651 4 H s + 32 1.288722 2 H s 52 -1.278445 4 H s + 95 0.849025 6 Li px 97 -0.849209 6 Li pz + 136 -0.719118 7 Li dxy 81 0.697050 5 Li dyz + 138 0.632617 7 Li dyy 80 -0.625882 5 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.122743D+00 + MO Center= -6.2D-01, -5.1D-01, -6.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.952654 1 Li s 98 -2.521384 6 Li s + 10 2.015257 1 Li s 123 -1.681664 7 Li s + 33 1.525910 2 H s 65 -1.522402 5 Li s + 27 -1.482804 1 Li dyy 53 1.454433 4 H s + 24 -0.987014 1 Li dxx 29 -0.977108 1 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.126415D+00 + MO Center= -3.6D-02, -7.8D-01, -4.0D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.906257 5 Li s 123 -2.792050 7 Li s + 73 -1.545985 5 Li s 131 1.532907 7 Li s + 53 -1.377241 4 H s 33 1.296725 2 H s + 69 1.054522 5 Li s 127 -0.999120 7 Li s + 83 -0.984428 5 Li dxx 146 0.975435 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.130457D+00 + MO Center= 1.7D-01, -9.6D-01, 1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.843459 6 Li s 6 2.687189 1 Li s + 65 -2.348304 5 Li s 123 -2.341606 7 Li s + 98 -1.797287 6 Li s 115 1.308735 6 Li dyy + 53 1.246324 4 H s 10 1.238736 1 Li s + 33 1.236942 2 H s 102 0.892975 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142772D+00 + MO Center= 3.0D-01, -1.0D+00, 2.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.653219 1 Li s 6 2.438406 1 Li s + 33 -1.854388 2 H s 53 -1.863272 4 H s + 14 -1.374898 1 Li s 131 1.128478 7 Li s + 73 1.099782 5 Li s 94 1.058197 6 Li s + 102 -1.045746 6 Li s 52 -1.002652 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.152534D+00 + MO Center= -7.2D-01, -4.3D-01, -7.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.244769 5 Li s 131 -1.220673 7 Li s + 65 -1.023480 5 Li s 123 1.024052 7 Li s + 7 1.002358 1 Li px 9 -1.001804 1 Li pz + 69 -0.956859 5 Li s 127 0.950728 7 Li s + 85 0.896886 5 Li dxz 143 -0.884557 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.158372D+00 + MO Center= 4.0D-01, -1.1D+00, 3.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.628349 1 Li s 14 -2.059407 1 Li s + 10 1.862089 1 Li s 98 0.996905 6 Li s + 27 -0.977593 1 Li dyy 53 -0.968155 4 H s + 33 -0.955924 2 H s 108 0.942494 6 Li dxz + 107 0.904319 6 Li dxy 110 0.873263 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.164449D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.416707 6 Li dyz 107 1.375270 6 Li dxy + 53 -1.332124 4 H s 33 1.324821 2 H s + 52 -1.138432 4 H s 32 1.107777 2 H s + 73 -1.001960 5 Li s 131 1.002731 7 Li s + 116 0.798494 6 Li dyz 69 0.780879 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.168119D+00 + MO Center= -3.8D-01, -1.4D+00, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.710907 6 Li s 108 1.058439 6 Li dxz + 112 -0.975077 6 Li dxx 117 -0.958589 6 Li dzz + 6 0.940924 1 Li s 114 -0.832801 6 Li dxz + 21 -0.754234 1 Li dyy 19 -0.704800 1 Li dxy + 22 -0.689117 1 Li dyz 32 0.670520 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.192100D+00 + MO Center= 2.1D-01, -1.3D+00, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.110620 6 Li s 6 -2.408775 1 Li s + 65 -2.357177 5 Li s 123 -2.343510 7 Li s + 102 -1.604464 6 Li s 98 1.557061 6 Li s + 14 1.341766 1 Li s 108 -1.234531 6 Li dxz + 114 1.234719 6 Li dxz 115 -1.224233 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.201338D+00 + MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.878873 6 Li s 10 -2.145575 1 Li s + 6 -1.352697 1 Li s 115 -1.231977 6 Li dyy + 65 -1.132351 5 Li s 123 -1.126594 7 Li s + 117 -1.090169 6 Li dzz 112 -1.084067 6 Li dxx + 26 -1.001491 1 Li dxz 19 0.930087 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.253168D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.572153 5 Li s 123 -2.535326 7 Li s + 9 1.477044 1 Li pz 7 -1.441519 1 Li px + 32 -1.366740 2 H s 52 1.372362 4 H s + 28 1.331233 1 Li dyz 25 -1.308100 1 Li dxy + 73 -1.307046 5 Li s 131 1.304230 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.260795D+00 + MO Center= -7.3D-01, -1.3D+00, -7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.287847 6 Li s 65 3.207547 5 Li s + 123 3.102174 7 Li s 6 1.752175 1 Li s + 14 1.625076 1 Li s 20 -1.367121 1 Li dxz + 88 -1.257282 5 Li dzz 26 1.211910 1 Li dxz + 141 -1.217144 7 Li dxx 83 -1.152129 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.276896D+00 + MO Center= -8.1D-01, -1.4D+00, -8.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.464849 7 Li s 65 3.418866 5 Li s + 28 1.193396 1 Li dyz 25 -1.182238 1 Li dxy + 131 1.144272 7 Li s 73 -1.128027 5 Li s + 22 -1.043254 1 Li dyz 19 1.032786 1 Li dxy + 9 0.956188 1 Li pz 7 -0.948137 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.326484D+00 + MO Center= 4.6D-01, 3.1D+00, 4.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.389017 3 H s 148 -6.391359 8 H s + 47 2.770106 3 H px 49 2.767142 3 H pz + 154 2.769462 8 H px 156 2.766693 8 H pz + 102 -1.689197 6 Li s 123 -1.370845 7 Li s + 65 -1.361220 5 Li s 14 1.155187 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.350515D+00 + MO Center= -2.4D-02, -7.5D-01, -5.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.761143 3 H s 148 -1.751082 8 H s + 65 1.247404 5 Li s 123 1.205425 7 Li s + 26 -0.908043 1 Li dxz 98 -0.826545 6 Li s + 14 0.813842 1 Li s 47 0.763180 3 H px + 154 0.766697 8 H px 49 0.762553 3 H pz + + Vector 132 Occ=0.000000D+00 E= 1.403326D+00 + MO Center= 1.0D-01, -1.0D+00, 1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.320157 7 Li s 65 6.285608 5 Li s + 146 2.399100 7 Li dzz 83 -2.384333 5 Li dxx + 86 -2.253566 5 Li dyy 144 2.263458 7 Li dyy + 88 -2.167521 5 Li dzz 141 2.174025 7 Li dxx + 135 1.429700 7 Li dxx 82 -1.421967 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450980D+00 + MO Center= -6.5D-01, -6.3D-01, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.754974 7 Li s 65 13.270106 5 Li s + 6 8.513140 1 Li s 94 6.501249 6 Li s + 141 -4.860030 7 Li dxx 88 -4.701670 5 Li dzz + 144 -4.607582 7 Li dyy 146 -4.621947 7 Li dzz + 83 -4.461081 5 Li dxx 86 -4.453460 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460045D+00 + MO Center= -5.5D-01, -4.4D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.324411 5 Li s 123 -13.936229 7 Li s + 88 -4.903322 5 Li dzz 141 4.763928 7 Li dxx + 83 -4.687858 5 Li dxx 86 -4.672474 5 Li dyy + 144 4.538237 7 Li dyy 146 4.559268 7 Li dzz + 77 -2.560278 5 Li dxx 61 -2.477807 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.516605D+00 + MO Center= 6.8D-01, -1.2D+00, 6.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.230719 6 Li s 112 -7.095136 6 Li dxx + 117 -7.083894 6 Li dzz 115 -6.569230 6 Li dyy + 65 -6.531272 5 Li s 123 -6.435211 7 Li s + 6 5.519322 1 Li s 109 -3.658841 6 Li dyy + 90 -3.537620 6 Li s 106 -3.268670 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.569611D+00 + MO Center= -6.6D-01, -1.5D+00, -6.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.947520 1 Li s 94 -7.701928 6 Li s + 24 -7.526128 1 Li dxx 29 -7.530230 1 Li dzz + 27 -6.856801 1 Li dyy 65 -4.619816 5 Li s + 123 -4.596246 7 Li s 21 -3.760012 1 Li dyy + 2 -3.667711 1 Li s 18 -3.416594 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.236384D+00 + MO Center= 5.6D-01, 3.5D+00, 5.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.886457 1 Li s 148 1.485309 8 H s + 102 -1.461012 6 Li s 41 1.392104 3 H s + 73 -1.321628 5 Li s 131 -1.326181 7 Li s + 147 -1.135611 8 H s 40 -1.101415 3 H s + 42 -1.075364 3 H s 149 -1.073352 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.357621D+00 + MO Center= 5.3D-01, 3.3D+00, 5.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.640102 3 H s 148 -3.646780 8 H s + 102 3.544221 6 Li s 42 -2.047110 3 H s + 149 2.049841 8 H s 14 -2.029090 1 Li s + 150 -1.617323 8 H s 43 1.587237 3 H s + 40 -1.077072 3 H s 147 1.079205 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.366335D+00 + MO Center= 1.2D-01, -1.1D+00, 1.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.029264 2 H s 52 3.037290 4 H s + 31 -1.963086 2 H s 51 -1.970578 4 H s + 53 -1.684960 4 H s 33 -1.676313 2 H s + 98 1.212017 6 Li s 30 1.143041 2 H s + 50 1.147392 4 H s 102 -0.997650 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.389327D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.317573 2 H s 52 -3.296572 4 H s + 31 -2.016506 2 H s 51 2.007043 4 H s + 33 -1.215769 2 H s 53 1.218011 4 H s + 30 1.170553 2 H s 50 -1.165244 4 H s + 95 0.686725 6 Li px 97 -0.689281 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.226867D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.564248 3 H s 148 0.562809 8 H s + 44 0.520607 3 H px 46 0.520008 3 H pz + 151 -0.520594 8 H px 153 -0.520100 8 H pz + 14 0.462153 1 Li s 47 -0.387987 3 H px + 49 -0.387571 3 H pz 154 0.388459 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536625D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594789 8 H px 153 -0.595125 8 H pz + 44 0.587089 3 H px 46 -0.587589 3 H pz + 127 -0.401889 7 Li s 69 0.394698 5 Li s + 156 0.289609 8 H pz 47 -0.288106 3 H px + 49 0.288397 3 H pz 154 -0.289506 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.561172D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.974512 6 Li s 45 -0.844670 3 H py + 152 -0.832986 8 H py 33 -0.543073 2 H s + 53 -0.544645 4 H s 14 -0.431963 1 Li s + 48 0.425283 3 H py 155 0.418904 8 H py + 94 0.413811 6 Li s 65 0.351103 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.719131D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.936445 2 H s 52 -0.937686 4 H s + 35 -0.844144 2 H py 55 0.844441 4 H py + 38 0.557426 2 H py 58 -0.557573 4 H py + 68 0.298304 5 Li pz 97 -0.299775 6 Li pz + 124 -0.296025 7 Li px 95 0.293890 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.742235D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.864102 2 H py 55 -0.860805 4 H py + 32 0.808748 2 H s 52 0.799856 4 H s + 38 0.584198 2 H py 58 0.581890 4 H py + 94 -0.429264 6 Li s 95 0.416024 6 Li px + 97 0.407531 6 Li pz 65 -0.385214 5 Li s + + Vector 146 Occ=0.000000D+00 E= 3.816755D+00 + MO Center= 1.0D-01, -1.2D+00, 5.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.476683 1 Li s 14 -0.986569 1 Li s + 54 -0.855082 4 H px 36 -0.834941 2 H pz + 52 -0.678051 4 H s 32 -0.653706 2 H s + 57 0.648306 4 H px 39 0.632845 2 H pz + 10 -0.597357 1 Li s 7 0.580428 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.834818D+00 + MO Center= 5.3D-01, 3.4D+00, 5.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.639105 3 H px 46 -0.639184 3 H pz + 151 -0.630213 8 H px 153 0.630357 8 H pz + 47 -0.464791 3 H px 49 0.464858 3 H pz + 154 0.458788 8 H px 156 -0.458891 8 H pz + 131 0.258607 7 Li s 73 -0.256083 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.838707D+00 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.069638 2 H s 52 -1.060966 4 H s + 9 -0.889997 1 Li pz 36 0.893493 2 H pz + 54 -0.879008 4 H px 7 0.865598 1 Li px + 39 -0.697843 2 H pz 57 0.686625 4 H px + 13 0.436510 1 Li pz 11 -0.423836 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.840898D+00 + MO Center= 5.4D-01, 3.4D+00, 5.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.904193 8 H py 45 0.896334 3 H py + 155 0.663612 8 H py 48 -0.658763 3 H py + 98 0.570891 6 Li s 6 -0.385334 1 Li s + 14 0.352905 1 Li s 10 -0.340515 1 Li s + 102 -0.225825 6 Li s 52 0.203202 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.956015D+00 + MO Center= 3.7D-01, -1.3D+00, -3.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.213330 6 Li s 56 0.902518 4 H pz + 65 -0.860147 5 Li s 59 -0.795460 4 H pz + 34 0.728332 2 H px 123 -0.660309 7 Li s + 37 -0.641881 2 H px 115 -0.619753 6 Li dyy + 14 0.569398 1 Li s 6 0.543357 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.959328D+00 + MO Center= -9.5D-02, -1.3D+00, 2.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.147017 7 Li s 65 -0.994625 5 Li s + 34 -0.968306 2 H px 37 0.854328 2 H px + 56 0.809218 4 H pz 59 -0.713464 4 H pz + 73 0.390819 5 Li s 131 -0.371548 7 Li s + 95 0.272414 6 Li px 124 0.271989 7 Li px + + Vector 152 Occ=0.000000D+00 E= 4.287091D+00 + MO Center= -3.4D-01, -7.7D-01, -3.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.736694 5 Li s 123 2.747934 7 Li s + 94 2.532991 6 Li s 6 -1.714963 1 Li s + 60 -0.904906 5 Li s 118 -0.908769 7 Li s + 89 -0.775678 6 Li s 61 0.696892 5 Li s + 119 0.699717 7 Li s 144 -0.695117 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.318085D+00 + MO Center= -7.1D-01, -3.6D-01, -7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.311147 5 Li s 123 -3.301329 7 Li s + 60 -1.144492 5 Li s 118 1.140538 7 Li s + 73 1.131960 5 Li s 131 -1.127610 7 Li s + 61 0.898014 5 Li s 119 -0.894629 7 Li s + 86 -0.863317 5 Li dyy 88 -0.861914 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368755D+00 + MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.410884 1 Li s 94 -1.978960 6 Li s + 65 1.714662 5 Li s 123 1.711191 7 Li s + 14 1.218356 1 Li s 102 -1.061107 6 Li s + 89 0.903329 6 Li s 1 -0.883542 1 Li s + 90 -0.799408 6 Li s 2 0.714380 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401185D+00 + MO Center= -5.1D-02, -1.5D+00, -5.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.410453 1 Li s 94 2.810864 6 Li s + 1 -1.188357 1 Li s 14 1.165182 1 Li s + 89 -1.045381 6 Li s 2 0.941552 1 Li s + 24 -0.892088 1 Li dxx 29 -0.891547 1 Li dzz + 27 -0.884150 1 Li dyy 90 0.855353 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.031630D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.676970 3 H s 148 -1.678465 8 H s + 102 -1.157082 6 Li s 47 0.950919 3 H px + 49 0.949922 3 H pz 154 0.950998 8 H px + 156 0.949986 8 H pz 44 -0.831279 3 H px + 46 -0.830403 3 H pz 151 -0.831281 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.908 0.797 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.896 0.773 0.864 0.938 0.974 0.947 0.711 0.854 0.677 0.607 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.631 0.727 0.855 0.757 0.626 0.758 0.802 0.946 0.747 0.727 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.914 0.894 0.916 0.894 0.862 0.929 0.899 0.878 0.929 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 46 45 43 47 49 51 48 + overlap 0.939 0.839 0.701 0.657 0.770 0.836 0.847 0.670 0.896 0.736 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 50 52 54 55 56 57 58 59 60 + overlap 0.685 0.876 0.791 0.944 0.907 0.963 0.751 0.804 0.975 0.943 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.964 0.938 0.965 0.958 0.973 0.989 0.979 0.922 0.923 0.937 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 76 75 78 77 79 81 + overlap 0.949 0.961 0.987 0.972 0.960 0.973 0.967 0.974 0.899 0.961 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 90 89 + overlap 0.975 0.858 0.937 0.796 0.776 0.704 0.926 0.721 0.960 0.892 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.868 0.810 0.984 0.826 0.996 0.939 0.996 0.983 0.985 0.991 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.997 0.994 0.999 0.999 0.997 0.991 0.995 0.969 1.000 0.968 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 117 120 119 118 123 + overlap 0.990 0.955 0.789 0.932 0.671 0.604 0.595 0.709 0.786 0.954 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 117 116 121 124 125 126 127 128 129 130 + overlap 0.550 0.689 0.827 0.613 0.691 0.801 0.996 0.993 0.996 0.990 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.987 0.993 0.960 0.993 0.946 0.982 1.000 0.995 0.995 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 0.999 0.986 0.994 0.987 0.993 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.997 1.000 0.979 0.979 1.000 -------------------------- Expectation value of S2: @@ -153777,13 +209910,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.48258472 y = -1.40816284 z = -0.48431804 + x = -0.46308487 y = -1.26212275 z = -0.46271239 moments of inertia (a.u.) ------------------ - 504.266162121561 -11.418066793421 155.739228721126 - -11.418066793421 631.511781304026 -10.573371288255 - 155.739228721126 -10.573371288255 498.114184141307 + 476.219293750696 -7.402205479276 141.770694519397 + -7.402205479276 605.366337574428 -6.588363165924 + 141.770694519397 -6.588363165924 470.931407413892 Multipole analysis of the density --------------------------------- @@ -153792,20 +209925,27573 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.303872 4.228917 1.199756 -5.124800 - 1 0 1 0 -1.593680 6.906680 5.652453 -14.152813 - 1 0 0 1 0.297703 4.218573 1.217158 -5.138028 + 1 1 0 0 0.340458 4.116515 1.140409 -4.916466 + 1 0 1 0 -1.304102 6.132157 5.156279 -12.592538 + 1 0 0 1 0.331546 4.083531 1.155212 -4.907196 - 2 2 0 0 2.581800 -81.230549 -59.754541 143.566890 - 2 1 1 0 -0.816657 -13.471200 -9.648679 22.303221 - 2 1 0 1 -14.343742 24.736890 27.520904 -66.601536 - 2 0 2 0 -11.004190 -95.063605 -87.333630 171.393045 - 2 0 1 1 -0.908562 -13.441173 -9.683290 22.215901 - 2 0 0 2 3.105857 -82.422468 -60.888556 146.416881 + 2 2 0 0 1.811349 -78.253274 -57.803929 137.868551 + 2 1 1 0 -0.645887 -10.947157 -8.090193 18.391463 + 2 1 0 1 -13.022354 22.362577 25.708005 -61.092936 + 2 0 2 0 -11.392933 -85.492366 -78.304273 152.403706 + 2 0 1 1 -0.748043 -10.895565 -8.113591 18.261114 + 2 0 0 2 2.313947 -79.192610 -58.831792 140.338348 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.883945 -3.066546 -1.873680 -0.000133 0.000577 -0.000141 + 2 h -1.867911 -2.508514 2.331534 -0.000441 0.000148 -0.000029 + 3 h 0.480580 6.695498 0.508646 0.001111 -0.000457 0.001107 + 4 h 2.322053 -2.486968 -1.925056 0.000049 0.000206 -0.000606 + 5 li 2.474946 -0.619122 -5.304726 -0.000845 0.000015 0.000636 + 6 li 2.183718 -2.632283 2.140496 0.001057 -0.000309 0.001166 + 7 li -5.256334 -0.649353 2.556950 0.000538 0.000084 -0.000800 + 8 h 1.593658 6.609357 1.620562 -0.001337 -0.000265 -0.001333 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.25 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -29.70680548 -2.2D-04 0.00134 0.00070 0.03752 0.08238 150.5 + + + Limiting step in negative mode 1 eval=-6.8D-04 grad= 7.1D-04 step=-9.0D-02 + Restricting large step in mode 2 eval= 9.4D-04 step= 3.0D-01 new= 3.0D-01 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 150.7 + Time prior to 1st pass: 150.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7068854256 -4.61D+01 2.15D-04 3.88D-05 150.9 + 1.43D-04 3.45D-05 + d= 0,ls=0.0,diis 2 -29.7069430941 -5.77D-05 1.85D-04 5.19D-06 151.1 + 5.55D-05 4.95D-06 + d= 0,ls=0.0,diis 3 -29.7069486550 -5.56D-06 6.19D-05 1.46D-06 151.4 + 1.58D-05 1.28D-06 + d= 0,ls=0.0,diis 4 -29.7069506799 -2.02D-06 3.10D-05 1.98D-07 151.6 + 6.05D-06 1.34D-07 + d= 0,ls=0.0,diis 5 -29.7069507038 -2.39D-08 2.57D-05 1.55D-07 151.8 + 3.26D-06 6.62D-08 + d= 0,ls=0.0,diis 6 -29.7069509655 -2.62D-07 1.17D-05 6.19D-08 152.0 + 1.83D-06 2.76D-08 + d= 0,ls=0.0,diis 7 -29.7069511324 -1.67D-07 1.71D-06 8.07D-10 152.3 + 8.27D-07 4.80D-10 + + + Total DFT energy = -29.706951132368 + One electron energy = -71.492087021217 + Coulomb energy = 31.264945639184 + Exchange-Corr. energy = -5.833631979984 + Nuclear repulsion energy = 16.353822229649 + + Numeric. integr. density = 15.000001382171 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782166D+00 + MO Center= -2.8D+00, -4.0D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587346 7 Li s 119 0.435975 7 Li s + 123 0.089217 7 Li s 131 -0.043812 7 Li s + 73 0.040661 5 Li s 141 -0.037545 7 Li dxx + 146 -0.036805 7 Li dzz 144 -0.035503 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781924D+00 + MO Center= 1.3D+00, -3.9D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587343 5 Li s 61 0.435982 5 Li s + 65 0.089060 5 Li s 73 -0.043968 5 Li s + 131 0.040864 7 Li s 88 -0.037578 5 Li dzz + 83 -0.036727 5 Li dxx 86 -0.035501 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774512D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587371 6 Li s 90 0.435439 6 Li s + 94 0.084060 6 Li s 112 -0.039689 6 Li dxx + 117 -0.039604 6 Li dzz 115 -0.035232 6 Li dyy + 102 -0.031233 6 Li s 73 0.027043 5 Li s + 131 0.027051 7 Li s 14 -0.025330 1 Li s + + Vector 4 Occ=1.000000D+00 E=-1.747847D+00 + MO Center= -9.8D-01, -1.7D+00, -9.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588043 1 Li s 2 0.431565 1 Li s + 6 0.107016 1 Li s 14 -0.059838 1 Li s + 24 -0.047181 1 Li dxx 29 -0.047227 1 Li dzz + 27 -0.043078 1 Li dyy 10 0.038927 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.548156D-01 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246754 3 H s 148 0.246381 8 H s + 42 0.192246 3 H s 149 0.192050 8 H s + 40 0.182288 3 H s 147 0.182560 8 H s + 14 -0.151948 1 Li s 73 0.060956 5 Li s + 131 0.061166 7 Li s 10 -0.053162 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.901482D-01 + MO Center= 3.0D-02, -1.3D+00, 3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.259422 2 H s 52 0.256195 4 H s + 94 0.239410 6 Li s 6 0.196656 1 Li s + 31 0.168172 2 H s 51 0.166357 4 H s + 123 0.115907 7 Li s 65 0.114799 5 Li s + 30 0.112890 2 H s 50 0.111716 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.604470D-01 + MO Center= 4.6D-02, -1.3D+00, 1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.312838 4 H s 32 0.310863 2 H s + 51 -0.188386 4 H s 31 0.186940 2 H s + 65 -0.164200 5 Li s 123 0.162672 7 Li s + 50 -0.123261 4 H s 30 0.122273 2 H s + 73 0.068544 5 Li s 131 -0.068850 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.674315D-01 + MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.333363 1 Li s 102 -0.319093 6 Li s + 14 0.305679 1 Li s 65 0.229448 5 Li s + 123 0.229699 7 Li s 6 0.205553 1 Li s + 98 -0.197142 6 Li s 94 -0.155091 6 Li s + 66 -0.149399 5 Li px 126 -0.147654 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.441662D-01 + MO Center= -1.4D+00, -2.0D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.523327 5 Li s 131 -0.523455 7 Li s + 123 -0.322111 7 Li s 65 0.319835 5 Li s + 127 -0.315717 7 Li s 69 0.312571 5 Li s + 124 0.156466 7 Li px 68 -0.153054 5 Li pz + 17 0.141342 1 Li pz 15 -0.139074 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.298544D-01 + MO Center= 7.0D-01, -4.3D-01, 6.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.692311 6 Li s 69 0.302665 5 Li s + 127 0.301091 7 Li s 94 0.275025 6 Li s + 6 -0.231490 1 Li s 73 -0.218662 5 Li s + 131 -0.216009 7 Li s 98 0.205606 6 Li s + 101 0.169434 6 Li pz 99 0.168522 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.215567D-01 + MO Center= -2.0D-01, -2.3D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.195935 1 Li s 73 -1.085228 5 Li s + 131 -1.070960 7 Li s 98 0.434129 6 Li s + 16 0.262316 1 Li py 10 0.248740 1 Li s + 33 -0.198886 2 H s 53 -0.197665 4 H s + 76 -0.196857 5 Li pz 132 -0.192304 7 Li px + + Vector 12 Occ=0.000000D+00 E=-1.148146D-01 + MO Center= 3.0D-01, -7.6D-01, 2.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.421653 6 Li s 14 -0.680677 1 Li s + 131 -0.389329 7 Li s 73 -0.387254 5 Li s + 99 0.279568 6 Li px 101 0.277049 6 Li pz + 94 0.250055 6 Li s 10 0.225311 1 Li s + 15 -0.189295 1 Li px 103 -0.189275 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.113515D-01 + MO Center= 2.2D-01, -2.7D-01, 2.0D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.104055 5 Li s 131 -2.109348 7 Li s + 17 0.686976 1 Li pz 15 -0.673474 1 Li px + 33 0.445650 2 H s 53 -0.446451 4 H s + 70 0.339807 5 Li px 130 -0.338649 7 Li pz + 76 0.325804 5 Li pz 132 -0.324958 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.423023D-02 + MO Center= -6.5D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.436218 7 Li py 71 0.433957 5 Li py + 73 0.357563 5 Li s 131 -0.346332 7 Li s + 17 0.250439 1 Li pz 15 -0.248367 1 Li px + 53 0.211052 4 H s 33 -0.207945 2 H s + 99 -0.189165 6 Li px 101 0.189596 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.192813D-02 + MO Center= 6.0D-01, -5.6D-01, 5.9D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.545073 6 Li s 14 2.357672 1 Li s + 43 0.614150 3 H s 150 -0.609276 8 H s + 100 -0.595068 6 Li py 104 -0.487491 6 Li py + 15 0.433891 1 Li px 17 0.425410 1 Li pz + 103 0.399873 6 Li px 105 0.391846 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.225935D-02 + MO Center= -1.0D-01, -1.2D-01, -9.6D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.612254 1 Li s 98 -0.580459 6 Li s + 33 -0.430387 2 H s 53 -0.431019 4 H s + 131 0.396182 7 Li s 73 0.393329 5 Li s + 102 -0.325343 6 Li s 72 0.320650 5 Li pz + 128 0.321494 7 Li px 12 -0.312496 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.873017D-02 + MO Center= -4.8D-01, -1.8D-01, -4.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.822133 7 Li s 33 0.814451 2 H s + 69 -0.809883 5 Li s 53 0.795659 4 H s + 102 -0.726573 6 Li s 131 0.573110 7 Li s + 73 0.568921 5 Li s 16 -0.563830 1 Li py + 12 -0.520612 1 Li py 128 -0.519543 7 Li px + + Vector 18 Occ=0.000000D+00 E=-7.542056D-02 + MO Center= 7.6D-01, -9.4D-01, 7.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.420285 4 H s 33 1.412955 2 H s + 101 -0.774476 6 Li pz 99 0.762185 6 Li px + 105 -0.620378 6 Li pz 103 0.601234 6 Li px + 72 0.531026 5 Li pz 128 -0.518102 7 Li px + 69 0.460169 5 Li s 127 -0.447217 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.146147D-02 + MO Center= -8.6D-01, -1.6D+00, -8.4D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.645554 1 Li s 102 -6.285855 6 Li s + 73 -1.971033 5 Li s 131 -1.967265 7 Li s + 103 0.914492 6 Li px 105 0.899564 6 Li pz + 98 0.871213 6 Li s 16 0.795224 1 Li py + 10 -0.744314 1 Li s 15 0.723016 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.993306D-02 + MO Center= -1.3D+00, 8.2D-02, -1.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.968989 1 Li s 131 -4.842529 7 Li s + 73 -4.796426 5 Li s 102 2.775688 6 Li s + 43 -0.917538 3 H s 76 -0.912722 5 Li pz + 132 -0.908042 7 Li px 104 0.858408 6 Li py + 150 0.833325 8 H s 33 -0.755982 2 H s + + Vector 21 Occ=0.000000D+00 E=-6.646854D-02 + MO Center= 6.1D-01, -1.7D+00, 6.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.882514 6 Li s 98 -1.000541 6 Li s + 73 -0.777896 5 Li s 150 0.759467 8 H s + 131 -0.664361 7 Li s 13 0.637718 1 Li pz + 43 -0.640163 3 H s 11 0.626545 1 Li px + 76 -0.614396 5 Li pz 104 0.607583 6 Li py + + Vector 22 Occ=0.000000D+00 E=-6.532119D-02 + MO Center= -2.5D+00, 9.6D-01, -2.5D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.482841 5 Li s 131 -2.437405 7 Li s + 69 -1.420781 5 Li s 127 1.404341 7 Li s + 74 -0.806285 5 Li px 134 0.779367 7 Li pz + 33 -0.339112 2 H s 53 0.340236 4 H s + 72 -0.290821 5 Li pz 128 0.286365 7 Li px + + Vector 23 Occ=0.000000D+00 E=-6.318342D-02 + MO Center= 1.2D-01, 6.9D-01, 1.9D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.323014 5 Li s 105 1.290427 6 Li pz + 103 -1.266053 6 Li px 131 -1.179490 7 Li s + 15 1.077578 1 Li px 17 -1.081632 1 Li pz + 76 1.079969 5 Li pz 132 -1.066671 7 Li px + 13 -0.791265 1 Li pz 11 0.784730 1 Li px + + Vector 24 Occ=0.000000D+00 E=-5.987345D-02 + MO Center= -9.7D-01, 7.2D-01, -1.0D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.687257 1 Li s 73 -6.755073 5 Li s + 131 -6.762381 7 Li s 10 3.794929 1 Li s + 102 1.851324 6 Li s 76 -1.836427 5 Li pz + 132 -1.835924 7 Li px 134 1.555662 7 Li pz + 74 1.539728 5 Li px 69 -1.413261 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.745915D-02 + MO Center= -4.2D-01, -1.6D+00, -4.3D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.931503 1 Li s 73 -8.746083 5 Li s + 131 -8.755193 7 Li s 102 7.398327 6 Li s + 16 2.009044 1 Li py 15 -1.988828 1 Li px + 17 -1.944892 1 Li pz 134 1.745481 7 Li pz + 74 1.726765 5 Li px 76 -1.193625 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.490378D-02 + MO Center= 4.4D-01, -5.7D-01, 4.5D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.123528 6 Li s 14 -13.198867 1 Li s + 103 -3.935733 6 Li px 105 -3.902469 6 Li pz + 131 -3.902351 7 Li s 73 -3.771460 5 Li s + 15 -3.304039 1 Li px 10 -3.257903 1 Li s + 17 -3.153618 1 Li pz 98 2.602997 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.324199D-02 + MO Center= -1.1D+00, -3.3D+00, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.933724 5 Li s 131 -5.731228 7 Li s + 17 5.238766 1 Li pz 15 -5.084373 1 Li px + 103 1.597008 6 Li px 105 -1.538279 6 Li pz + 74 -0.958138 5 Li px 134 0.924853 7 Li pz + 72 -0.719184 5 Li pz 128 0.719091 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.931032D-02 + MO Center= -9.7D-02, -1.4D+00, -1.0D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.798434 1 Li pz 73 -3.757840 5 Li s + 15 3.688448 1 Li px 131 3.698976 7 Li s + 133 -1.655585 7 Li py 75 1.632871 5 Li py + 76 0.853742 5 Li pz 103 -0.836398 6 Li px + 132 -0.840236 7 Li px 105 0.796643 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.736944D-02 + MO Center= -2.4D-01, -1.2D+00, -2.4D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.593730 6 Li s 73 -5.483009 5 Li s + 131 -5.339302 7 Li s 14 3.295326 1 Li s + 132 -1.885255 7 Li px 76 -1.872175 5 Li pz + 98 1.308958 6 Li s 16 1.224658 1 Li py + 103 -1.218909 6 Li px 105 -1.187794 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.406099D-02 + MO Center= -6.8D-01, -2.3D+00, -6.8D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.578582 1 Li s 102 -12.142210 6 Li s + 73 -7.902248 5 Li s 131 -7.778904 7 Li s + 16 5.379839 1 Li py 15 3.605724 1 Li px + 17 3.551696 1 Li pz 103 2.003314 6 Li px + 105 1.972256 6 Li pz 10 1.843788 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.728526D-02 + MO Center= -5.6D-01, -1.4D+00, -5.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 39.605158 5 Li s 131 -39.402986 7 Li s + 17 15.712549 1 Li pz 15 -15.513387 1 Li px + 134 6.050619 7 Li pz 74 -5.987560 5 Li px + 75 -5.100442 5 Li py 133 5.030455 7 Li py + 76 4.302960 5 Li pz 132 -4.202554 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.626990D-02 + MO Center= 2.2D-01, -1.7D+00, 2.0D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.002450 6 Li s 131 -7.048154 7 Li s + 73 -6.704895 5 Li s 132 -2.989112 7 Li px + 76 -2.944897 5 Li pz 104 2.683673 6 Li py + 14 2.505540 1 Li s 10 1.947760 1 Li s + 98 -1.630088 6 Li s 105 -1.519326 6 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.256982D-02 + MO Center= 1.7D+00, -1.7D+00, 1.8D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.964832 5 Li s 103 -4.123621 6 Li px + 105 4.027144 6 Li pz 131 -3.577900 7 Li s + 134 -2.147687 7 Li pz 14 -2.013718 1 Li s + 74 1.838091 5 Li px 76 1.502904 5 Li pz + 132 -1.383060 7 Li px 33 1.161725 2 H s + + Vector 34 Occ=0.000000D+00 E=-3.192697D-02 + MO Center= -8.8D-01, -1.3D+00, -1.0D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 69.323462 1 Li s 131 -29.007002 7 Li s + 73 -28.546253 5 Li s 102 -10.386623 6 Li s + 16 7.807420 1 Li py 74 5.928146 5 Li px + 134 5.936201 7 Li pz 76 -3.976119 5 Li pz + 132 -3.992890 7 Li px 17 2.615445 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.741709D-02 + MO Center= -5.3D-01, -1.0D+00, -4.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.209168 1 Li s 102 -43.831608 6 Li s + 15 8.477020 1 Li px 17 8.068438 1 Li pz + 103 7.760353 6 Li px 105 7.558886 6 Li pz + 73 -4.103857 5 Li s 131 -2.927897 7 Li s + 16 1.777891 1 Li py 150 1.733974 8 H s + + Vector 36 Occ=0.000000D+00 E=-2.710489D-02 + MO Center= -1.5D+00, 5.2D-01, -1.5D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.338555 5 Li s 131 -31.408706 7 Li s + 17 8.744125 1 Li pz 15 -8.227975 1 Li px + 76 6.571116 5 Li pz 132 -6.553924 7 Li px + 75 -3.600768 5 Li py 133 3.571092 7 Li py + 134 3.586077 7 Li pz 74 -3.471733 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.380694D-02 + MO Center= 6.1D-01, 1.3D-01, 5.9D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.632855 1 Li s 14 6.088110 1 Li s + 131 -5.540368 7 Li s 73 -5.223057 5 Li s + 98 -4.736184 6 Li s 102 4.399525 6 Li s + 127 -4.138756 7 Li s 69 -4.116485 5 Li s + 12 2.296438 1 Li py 16 2.088292 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.215461D-02 + MO Center= -6.7D-01, -5.0D-01, -6.8D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.010885 6 Li s 73 -19.981270 5 Li s + 131 -19.236577 7 Li s 14 16.893171 1 Li s + 10 -4.966997 1 Li s 76 -4.491754 5 Li pz + 103 -4.499188 6 Li px 105 -4.461067 6 Li pz + 132 -4.329451 7 Li px 16 3.862282 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.967672D-02 + MO Center= 7.6D-01, -5.8D-01, 7.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.009350 6 Li s 14 -7.154427 1 Li s + 98 6.144038 6 Li s 33 -3.243658 2 H s + 53 -3.225798 4 H s 99 -2.571405 6 Li px + 101 -2.531628 6 Li pz 43 2.133025 3 H s + 15 -1.638585 1 Li px 17 -1.638429 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.724271D-02 + MO Center= -4.6D-01, 1.4D+00, -4.7D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -21.298597 7 Li s 73 21.024625 5 Li s + 17 9.269986 1 Li pz 15 -9.068180 1 Li px + 69 -6.004152 5 Li s 127 5.963535 7 Li s + 13 -4.169821 1 Li pz 11 4.118449 1 Li px + 75 -3.655746 5 Li py 133 3.621438 7 Li py + + Vector 41 Occ=0.000000D+00 E=-1.514156D-02 + MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.773710 1 Li s 102 -21.796560 6 Li s + 73 -9.965630 5 Li s 131 -9.660582 7 Li s + 16 5.250234 1 Li py 98 -3.689544 6 Li s + 103 3.690001 6 Li px 105 3.663869 6 Li pz + 74 3.114061 5 Li px 134 3.073990 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.581232D-03 + MO Center= -3.5D-01, -1.9D+00, -3.6D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.031664 5 Li s 131 -19.955415 7 Li s + 17 10.168928 1 Li pz 15 -9.926926 1 Li px + 133 3.137925 7 Li py 75 -3.121009 5 Li py + 134 2.419950 7 Li pz 74 -2.387758 5 Li px + 33 -1.893665 2 H s 53 1.825003 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.827453D-03 + MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.726345 1 Li s 102 -6.763750 6 Li s + 69 3.810619 5 Li s 127 3.786575 7 Li s + 10 -3.160422 1 Li s 128 1.877402 7 Li px + 72 1.847122 5 Li pz 73 -1.797012 5 Li s + 15 1.690135 1 Li px 53 -1.621451 4 H s + + Vector 44 Occ=0.000000D+00 E= 8.115468D-03 + MO Center= 4.2D-01, -2.1D+00, 4.0D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.623084 1 Li s 73 -18.199648 5 Li s + 131 -18.038487 7 Li s 102 12.552358 6 Li s + 98 -8.041540 6 Li s 10 5.444775 1 Li s + 16 4.091180 1 Li py 76 -3.795914 5 Li pz + 132 -3.735189 7 Li px 33 3.349296 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.284821D-02 + MO Center= 2.3D-01, 8.5D-01, 6.4D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.874179 1 Li s 102 -13.137283 6 Li s + 73 -6.883704 5 Li s 10 -6.775938 1 Li s + 131 -6.758696 7 Li s 98 4.115248 6 Li s + 69 2.903224 5 Li s 15 2.885378 1 Li px + 105 2.784872 6 Li pz 127 2.697847 7 Li s + + Vector 46 Occ=0.000000D+00 E= 1.299619D-02 + MO Center= -1.1D+00, -1.8D+00, -9.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.116834 1 Li s 13 -1.512560 1 Li pz + 17 1.426192 1 Li pz 103 1.271198 6 Li px + 11 1.254740 1 Li px 127 1.252437 7 Li s + 128 1.084621 7 Li px 72 -0.990516 5 Li pz + 15 -0.971853 1 Li px 102 -0.913160 6 Li s + + Vector 47 Occ=0.000000D+00 E= 1.947137D-02 + MO Center= -2.1D-01, -1.6D+00, -1.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.517380 5 Li s 131 -14.341057 7 Li s + 33 -6.778650 2 H s 53 6.671199 4 H s + 15 -3.470630 1 Li px 17 3.389264 1 Li pz + 127 2.860783 7 Li s 69 -2.750522 5 Li s + 76 2.705496 5 Li pz 132 -2.661716 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.070397D-02 + MO Center= -1.3D+00, -7.5D-01, -1.3D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.515887 1 Li s 131 -9.232033 7 Li s + 73 -8.863270 5 Li s 102 -5.713823 6 Li s + 10 -4.072646 1 Li s 16 3.978815 1 Li py + 17 3.568840 1 Li pz 15 3.515073 1 Li px + 132 -2.302291 7 Li px 76 -2.246964 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.654432D-02 + MO Center= -1.9D-01, -8.4D-01, -1.7D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.001398 7 Li s 73 2.961493 5 Li s + 103 -2.036679 6 Li px 105 2.014577 6 Li pz + 101 -1.924157 6 Li pz 99 1.891703 6 Li px + 127 1.405400 7 Li s 69 -1.362922 5 Li s + 33 1.261166 2 H s 53 -1.265771 4 H s + + Vector 50 Occ=0.000000D+00 E= 2.801361D-02 + MO Center= -2.4D-02, -9.8D-01, -3.1D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.860915 6 Li s 14 -21.095964 1 Li s + 98 -9.373782 6 Li s 103 -3.808869 6 Li px + 105 -3.764382 6 Li pz 69 3.716653 5 Li s + 127 3.672030 7 Li s 15 -3.268605 1 Li px + 17 -3.220249 1 Li pz 10 2.469417 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.280503D-02 + MO Center= -3.4D-01, -7.8D-01, -3.3D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.754227 6 Li s 131 -4.332297 7 Li s + 73 -3.982141 5 Li s 98 3.124375 6 Li s + 10 -2.867005 1 Li s 14 2.436250 1 Li s + 100 2.003785 6 Li py 53 1.937917 4 H s + 33 1.889823 2 H s 43 1.836395 3 H s + + Vector 52 Occ=0.000000D+00 E= 3.838549D-02 + MO Center= -6.7D-01, -4.5D-01, -7.0D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.642367 5 Li s 131 -29.482433 7 Li s + 17 10.036359 1 Li pz 15 -9.851370 1 Li px + 69 -4.438358 5 Li s 127 4.414705 7 Li s + 76 4.130759 5 Li pz 132 -4.071541 7 Li px + 134 3.891343 7 Li pz 74 -3.840539 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.112668D-02 + MO Center= -4.1D-01, -2.0D+00, -4.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.094201 1 Li s 102 -14.332924 6 Li s + 131 -13.639695 7 Li s 73 -13.366428 5 Li s + 33 4.868072 2 H s 53 4.855977 4 H s + 98 -3.742436 6 Li s 16 3.640052 1 Li py + 10 -3.174258 1 Li s 17 2.801490 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.181464D-02 + MO Center= -4.1D-01, -1.8D+00, -4.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.420292 1 Li s 131 -12.324720 7 Li s + 73 -12.193247 5 Li s 10 -10.198730 1 Li s + 33 -5.144415 2 H s 53 -5.089676 4 H s + 127 4.561998 7 Li s 69 4.531247 5 Li s + 98 4.211179 6 Li s 102 -4.115605 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.389633D-02 + MO Center= -9.4D-01, -6.3D-01, -9.3D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.605161 1 Li s 102 -6.063664 6 Li s + 131 4.549325 7 Li s 73 4.276759 5 Li s + 98 4.020143 6 Li s 127 -4.019742 7 Li s + 69 -3.922621 5 Li s 12 3.368802 1 Li py + 14 -2.959238 1 Li s 53 -2.214326 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.758493D-02 + MO Center= 3.6D-02, -4.5D-01, 8.0D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.281652 5 Li s 131 -11.976465 7 Li s + 69 -4.619165 5 Li s 127 4.465270 7 Li s + 33 -4.396674 2 H s 53 4.417272 4 H s + 17 3.228290 1 Li pz 15 -3.201569 1 Li px + 76 2.608880 5 Li pz 132 -2.544594 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.627141D-02 + MO Center= -5.3D-01, -1.0D+00, -5.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.409209 6 Li s 14 9.040261 1 Li s + 33 -6.640827 2 H s 53 -6.623879 4 H s + 10 5.429410 1 Li s 11 2.692014 1 Li px + 13 2.600344 1 Li pz 127 2.047318 7 Li s + 69 1.966090 5 Li s 103 1.720465 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.928459D-02 + MO Center= 3.5D-01, 2.9D+00, 3.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.758788 6 Li s 14 -5.533871 1 Li s + 73 -5.227598 5 Li s 150 -5.106062 8 H s + 43 4.954244 3 H s 131 -4.853548 7 Li s + 33 -2.875884 2 H s 53 -2.858099 4 H s + 42 -2.630201 3 H s 149 2.585442 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.040039D-02 + MO Center= -8.4D-01, -1.2D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.648636 5 Li s 131 -6.657490 7 Li s + 69 -5.380306 5 Li s 127 5.382807 7 Li s + 13 -3.993346 1 Li pz 11 3.880978 1 Li px + 15 -3.368517 1 Li px 17 3.361815 1 Li pz + 130 -1.869018 7 Li pz 70 1.842991 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.252164D-02 + MO Center= 1.8D-01, -7.5D-01, 1.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.823170 1 Li s 98 -6.841984 6 Li s + 10 5.276045 1 Li s 131 -5.168002 7 Li s + 73 -5.024841 5 Li s 69 -2.959344 5 Li s + 53 2.929552 4 H s 33 2.896273 2 H s + 127 -2.846830 7 Li s 99 2.116743 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.141527D-01 + MO Center= -7.0D-01, -5.9D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.656019 7 Li s 73 1.604001 5 Li s + 52 0.885959 4 H s 32 -0.869048 2 H s + 33 0.840921 2 H s 53 -0.807455 4 H s + 13 -0.688427 1 Li pz 11 0.669996 1 Li px + 17 0.590687 1 Li pz 15 -0.578417 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.197721D-01 + MO Center= -2.0D-01, -9.8D-01, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.960980 1 Li s 102 -2.988236 6 Li s + 53 2.390872 4 H s 33 2.239410 2 H s + 69 -1.337498 5 Li s 127 -1.334892 7 Li s + 94 -0.963042 6 Li s 15 0.844018 1 Li px + 17 0.800957 1 Li pz 73 -0.778936 5 Li s + + Vector 63 Occ=0.000000D+00 E= 1.264805D-01 + MO Center= -2.1D-02, -1.0D+00, -2.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.942853 2 H s 53 -4.821222 4 H s + 13 -1.458908 1 Li pz 11 1.416365 1 Li px + 52 0.906095 4 H s 32 -0.896794 2 H s + 7 -0.598509 1 Li px 9 0.599564 1 Li pz + 73 -0.578751 5 Li s 113 -0.571942 6 Li dxy + + Vector 64 Occ=0.000000D+00 E= 1.449510D-01 + MO Center= -5.8D-01, -9.2D-01, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.530877 1 Li s 98 -1.624080 6 Li s + 53 1.507455 4 H s 69 -1.486864 5 Li s + 33 1.477025 2 H s 127 -1.472551 7 Li s + 14 -1.376826 1 Li s 6 -0.860006 1 Li s + 73 0.819141 5 Li s 131 0.790379 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.607132D-01 + MO Center= -7.2D-01, -5.9D-01, -7.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.722971 5 Li s 131 -3.668518 7 Li s + 33 -2.750652 2 H s 53 2.714282 4 H s + 17 1.674484 1 Li pz 15 -1.649535 1 Li px + 85 -0.887277 5 Li dxz 143 0.881759 7 Li dxz + 65 -0.740226 5 Li s 123 0.742902 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.702382D-01 + MO Center= -5.2D-01, -7.2D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.509745 1 Li s 98 -4.011930 6 Li s + 33 2.719214 2 H s 53 2.674723 4 H s + 69 -2.046722 5 Li s 127 -2.052680 7 Li s + 14 1.533971 1 Li s 12 1.431770 1 Li py + 84 1.112502 5 Li dxy 145 1.099685 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.727836D-01 + MO Center= 1.4D-01, -9.0D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.197861 7 Li s 73 1.163842 5 Li s + 116 -0.928144 6 Li dyz 113 0.910154 6 Li dxy + 142 0.830343 7 Li dxy 87 -0.817950 5 Li dyz + 145 0.670647 7 Li dyz 84 -0.665453 5 Li dxy + 17 0.631916 1 Li pz 15 -0.627503 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.998423D-01 + MO Center= 8.8D-02, -8.9D-01, 8.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.693002 6 Li s 10 3.728610 1 Li s + 98 -3.298831 6 Li s 33 2.318225 2 H s + 53 2.290034 4 H s 73 -1.950848 5 Li s + 131 -1.913852 7 Li s 69 -1.389414 5 Li s + 127 -1.381500 7 Li s 6 -0.885842 1 Li s + + Vector 69 Occ=0.000000D+00 E= 2.099526D-01 + MO Center= -1.3D-02, -1.2D+00, -9.9D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.625177 1 Li s 33 3.615201 2 H s + 53 3.583104 4 H s 69 -2.859767 5 Li s + 127 -2.865544 7 Li s 102 -2.608386 6 Li s + 73 -2.229910 5 Li s 131 -2.203213 7 Li s + 10 1.509918 1 Li s 114 1.463280 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.207572D-01 + MO Center= 2.3D-01, -1.0D+00, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.353338 6 Li s 14 5.017582 1 Li s + 53 2.462339 4 H s 131 -2.438461 7 Li s + 33 2.294733 2 H s 73 -2.248986 5 Li s + 10 -2.003248 1 Li s 69 1.710982 5 Li s + 127 1.616203 7 Li s 101 1.509145 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.219308D-01 + MO Center= -4.3D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.447280 2 H s 73 -2.257728 5 Li s + 53 -2.245942 4 H s 131 2.030358 7 Li s + 15 1.503293 1 Li px 17 -1.469493 1 Li pz + 127 1.254508 7 Li s 69 -1.124508 5 Li s + 84 -0.979031 5 Li dxy 145 0.978411 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.447345D-01 + MO Center= -1.3D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.082846 2 H s 53 -3.001866 4 H s + 73 -2.337224 5 Li s 131 2.314930 7 Li s + 32 1.999740 2 H s 52 -1.982505 4 H s + 69 1.909693 5 Li s 127 -1.904705 7 Li s + 9 -1.197086 1 Li pz 7 1.139946 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.479935D-01 + MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.559695 6 Li s 53 -4.096046 4 H s + 33 -4.062942 2 H s 14 -3.652638 1 Li s + 6 1.909074 1 Li s 102 1.560907 6 Li s + 99 -1.238582 6 Li px 101 -1.214761 6 Li pz + 113 -1.069070 6 Li dxy 7 1.055893 1 Li px + + Vector 74 Occ=0.000000D+00 E= 2.622352D-01 + MO Center= -7.8D-01, -1.2D+00, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.329662 1 Li dxx 29 -1.335988 1 Li dzz + 52 -1.222793 4 H s 32 1.170675 2 H s + 127 0.870536 7 Li s 69 -0.846331 5 Li s + 53 0.757172 4 H s 33 -0.747381 2 H s + 128 0.597856 7 Li px 72 -0.589557 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.793807D-01 + MO Center= -5.2D-01, -7.6D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.220923 1 Li s 102 -4.771339 6 Li s + 10 2.931585 1 Li s 33 -2.505219 2 H s + 53 -2.457533 4 H s 131 -2.222583 7 Li s + 73 -2.202817 5 Li s 98 1.201153 6 Li s + 12 1.169167 1 Li py 25 1.060645 1 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.872426D-01 + MO Center= 2.5D-01, -9.3D-01, 2.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.043113 1 Li s 73 -4.710981 5 Li s + 131 -4.670469 7 Li s 33 4.265121 2 H s + 53 4.237252 4 H s 94 -4.159617 6 Li s + 32 4.082575 2 H s 52 4.007159 4 H s + 10 -3.064636 1 Li s 95 2.833206 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.095471D-01 + MO Center= 7.9D-02, -1.2D+00, 5.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.793210 1 Li s 102 -8.990382 6 Li s + 10 -6.571284 1 Li s 94 3.954583 6 Li s + 98 3.784485 6 Li s 6 -3.744667 1 Li s + 7 -3.291317 1 Li px 9 -3.223876 1 Li pz + 95 -3.028550 6 Li px 97 -3.035699 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.144989D-01 + MO Center= -1.6D-01, -1.0D+00, -1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.578918 5 Li s 131 -7.591980 7 Li s + 53 5.386980 4 H s 33 -5.352424 2 H s + 32 -5.083492 2 H s 52 5.101732 4 H s + 65 -3.091490 5 Li s 123 3.083245 7 Li s + 68 -3.064726 5 Li pz 124 3.036092 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.414094D-01 + MO Center= 5.4D-02, -5.3D-01, 4.2D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.109686 6 Li s 73 -3.034147 5 Li s + 26 3.018948 1 Li dxz 131 -3.005117 7 Li s + 10 -2.980141 1 Li s 65 2.924820 5 Li s + 123 2.916241 7 Li s 94 -2.461250 6 Li s + 127 2.334344 7 Li s 69 2.315001 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.536638D-01 + MO Center= 7.3D-02, 1.9D+00, 9.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.250557 1 Li s 73 -3.762319 5 Li s + 131 -3.673579 7 Li s 102 -3.345040 6 Li s + 6 -2.793907 1 Li s 10 -1.793206 1 Li s + 98 1.756199 6 Li s 127 1.543634 7 Li s + 33 -1.515808 2 H s 42 -1.512381 3 H s + + Vector 81 Occ=0.000000D+00 E= 3.599566D-01 + MO Center= -4.7D-01, -3.6D-01, -5.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.379332 5 Li s 131 -9.425886 7 Li s + 9 -3.498764 1 Li pz 7 3.410506 1 Li px + 17 2.849636 1 Li pz 15 -2.784497 1 Li px + 65 -2.544008 5 Li s 123 2.522720 7 Li s + 66 2.413150 5 Li px 126 -2.404838 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.653655D-01 + MO Center= -4.0D-01, 1.0D-01, -2.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.195366 1 Li s 10 -2.413014 1 Li s + 6 -2.099813 1 Li s 102 -1.847554 6 Li s + 123 -1.740475 7 Li s 65 -1.662487 5 Li s + 98 1.640835 6 Li s 27 1.188779 1 Li dyy + 144 0.942408 7 Li dyy 33 -0.935341 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.701592D-01 + MO Center= -7.3D-01, -1.0D+00, -8.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.417315 5 Li s 127 -1.351767 7 Li s + 131 -1.227772 7 Li s 13 1.210345 1 Li pz + 11 -1.192537 1 Li px 73 1.099550 5 Li s + 25 -0.951280 1 Li dxy 28 0.948398 1 Li dyz + 70 -0.788776 5 Li px 130 0.773366 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.820510D-01 + MO Center= -7.8D-02, -7.5D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.057571 1 Li s 102 -4.143422 6 Li s + 73 -2.828908 5 Li s 131 -2.811029 7 Li s + 52 1.726689 4 H s 32 1.627109 2 H s + 98 -1.111630 6 Li s 68 -1.099796 5 Li pz + 16 1.063108 1 Li py 124 -1.067341 7 Li px + + Vector 85 Occ=0.000000D+00 E= 3.825694D-01 + MO Center= 8.8D-02, -9.9D-01, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.807735 1 Li s 32 0.735764 2 H s + 53 0.661206 4 H s 33 -0.601714 2 H s + 95 0.604251 6 Li px 31 -0.574146 2 H s + 97 -0.572126 6 Li pz 73 -0.568674 5 Li s + 126 -0.565034 7 Li pz 93 0.550902 6 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.910004D-01 + MO Center= -4.1D-01, -6.9D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.073418 7 Li s 73 3.029053 5 Li s + 7 -1.634142 1 Li px 9 1.638140 1 Li pz + 65 -1.516413 5 Li s 123 1.499206 7 Li s + 83 1.418418 5 Li dxx 146 -1.419865 7 Li dzz + 66 -1.235771 5 Li px 126 1.228835 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.938856D-01 + MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.287430 1 Li s 73 -3.770004 5 Li s + 131 -3.762178 7 Li s 94 -2.682663 6 Li s + 33 -2.180158 2 H s 53 -2.183606 4 H s + 112 2.130087 6 Li dxx 117 2.129169 6 Li dzz + 115 1.895287 6 Li dyy 7 -1.606937 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.025937D-01 + MO Center= -4.1D-01, -5.5D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.762778 2 H s 53 2.733495 4 H s + 98 -2.168950 6 Li s 125 1.085008 7 Li py + 67 1.077412 5 Li py 26 0.968587 1 Li dxz + 94 -0.953350 6 Li s 6 0.942255 1 Li s + 95 0.895121 6 Li px 97 0.877427 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.080305D-01 + MO Center= 3.7D-01, -9.7D-01, 3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.631819 1 Li s 102 -4.215462 6 Li s + 96 1.412590 6 Li py 131 -1.138381 7 Li s + 73 -1.123670 5 Li s 10 -1.041618 1 Li s + 92 -1.008220 6 Li py 65 -0.973636 5 Li s + 123 -0.960228 7 Li s 100 -0.952972 6 Li py + + Vector 90 Occ=0.000000D+00 E= 4.192162D-01 + MO Center= -8.5D-01, -9.6D-01, -8.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.882466 1 Li pz 7 2.844602 1 Li px + 33 -2.372841 2 H s 53 2.380188 4 H s + 73 -2.181187 5 Li s 131 2.183724 7 Li s + 146 1.914521 7 Li dzz 83 -1.889905 5 Li dxx + 13 1.854564 1 Li pz 11 -1.832563 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.285831D-01 + MO Center= -8.0D-02, -1.3D+00, -8.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.259836 1 Li s 26 -4.439016 1 Li dxz + 7 -3.420546 1 Li px 9 -3.331941 1 Li pz + 95 -3.177489 6 Li px 97 -3.091830 6 Li pz + 114 2.806968 6 Li dxz 112 2.533166 6 Li dxx + 117 2.472200 6 Li dzz 6 -2.410933 1 Li s + + Vector 92 Occ=0.000000D+00 E= 4.474429D-01 + MO Center= -6.5D-01, -1.7D+00, -6.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.703926 1 Li s 131 -3.207320 7 Li s + 73 -3.155592 5 Li s 32 -3.099512 2 H s + 102 -3.088351 6 Li s 52 -2.909516 4 H s + 6 -1.987906 1 Li s 8 -1.809665 1 Li py + 68 1.336139 5 Li pz 9 1.277808 1 Li pz + + Vector 93 Occ=0.000000D+00 E= 4.506061D-01 + MO Center= 1.8D-02, -9.8D-01, -1.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.279712 4 H s 32 4.233741 2 H s + 9 -3.583602 1 Li pz 7 3.522210 1 Li px + 97 -2.398499 6 Li pz 95 2.356947 6 Li px + 69 1.702498 5 Li s 127 -1.697959 7 Li s + 28 -1.623986 1 Li dyz 25 1.594713 1 Li dxy + + Vector 94 Occ=0.000000D+00 E= 4.608825D-01 + MO Center= -5.2D-01, -1.2D+00, -5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.398255 4 H s 32 4.266720 2 H s + 68 -1.822521 5 Li pz 124 -1.815184 7 Li px + 98 -1.791798 6 Li s 33 1.614678 2 H s + 53 1.605660 4 H s 97 1.607682 6 Li pz + 14 1.587487 1 Li s 88 -1.576947 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.695622D-01 + MO Center= 4.1D-01, 3.0D+00, 4.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.198793 7 Li s 73 2.171756 5 Li s + 127 1.490348 7 Li s 69 -1.458168 5 Li s + 32 1.424701 2 H s 52 -1.424804 4 H s + 9 -1.279969 1 Li pz 7 1.270722 1 Li px + 28 -0.587927 1 Li dyz 95 0.589338 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.755939D-01 + MO Center= -3.6D-01, -6.5D-02, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.632223 1 Li dzz 24 3.604062 1 Li dxx + 6 -2.469025 1 Li s 10 -2.301411 1 Li s + 27 2.208708 1 Li dyy 98 2.064344 6 Li s + 95 1.803905 6 Li px 97 1.806996 6 Li pz + 8 1.720228 1 Li py 9 1.702821 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 4.941600D-01 + MO Center= -8.0D-02, -1.3D+00, -7.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.518797 2 H s 52 -4.468161 4 H s + 124 -2.107433 7 Li px 68 2.095508 5 Li pz + 141 -1.829131 7 Li dxx 88 1.815765 5 Li dzz + 53 1.636933 4 H s 33 -1.593618 2 H s + 87 -1.264434 5 Li dyz 142 1.265332 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.109598D-01 + MO Center= 1.3D-01, 1.4D+00, 1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.868471 6 Li s 33 -3.026092 2 H s + 53 -3.017816 4 H s 102 -2.708540 6 Li s + 29 -2.417244 1 Li dzz 24 -2.388312 1 Li dxx + 8 -1.928414 1 Li py 32 1.755424 2 H s + 52 1.708391 4 H s 73 1.545319 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.254475D-01 + MO Center= 4.2D-01, 2.8D+00, 4.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.177460 6 Li s 14 -4.999233 1 Li s + 42 -3.596503 3 H s 149 3.348524 8 H s + 43 3.222278 3 H s 150 -3.158789 8 H s + 10 1.587215 1 Li s 103 -1.161048 6 Li px + 105 -1.148935 6 Li pz 32 -1.131419 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.538512D-01 + MO Center= -4.0D-02, -2.4D-01, -4.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.844211 6 Li s 14 -3.103052 1 Li s + 33 -2.722665 2 H s 53 -2.716751 4 H s + 98 2.615157 6 Li s 10 -2.548023 1 Li s + 26 2.556990 1 Li dxz 95 2.467052 6 Li px + 97 2.424004 6 Li pz 7 1.996194 1 Li px + + Vector 101 Occ=0.000000D+00 E= 5.855082D-01 + MO Center= 5.8D-02, -1.0D+00, 2.8D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.041108 6 Li s 14 3.384994 1 Li s + 131 -2.993768 7 Li s 73 -2.909390 5 Li s + 102 2.896488 6 Li s 53 2.568237 4 H s + 33 2.475994 2 H s 98 -2.438683 6 Li s + 6 2.193310 1 Li s 52 -1.994372 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.884969D-01 + MO Center= -5.2D-01, -1.3D+00, -5.0D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.047846 1 Li pz 7 2.972918 1 Li px + 73 -2.432166 5 Li s 131 2.314207 7 Li s + 33 2.225696 2 H s 65 -2.155991 5 Li s + 53 -2.140255 4 H s 123 2.125860 7 Li s + 32 -1.911254 2 H s 127 -1.844752 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.175708D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.109442 4 H s 32 3.086465 2 H s + 69 -1.201250 5 Li s 73 1.201151 5 Li s + 127 1.207055 7 Li s 131 -1.195295 7 Li s + 65 1.093109 5 Li s 123 -1.083636 7 Li s + 97 -0.950927 6 Li pz 95 0.912897 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.338408D-01 + MO Center= 9.4D-02, -1.1D+00, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.509114 6 Li s 32 -2.082948 2 H s + 52 -2.019680 4 H s 14 1.514089 1 Li s + 123 1.220029 7 Li s 95 -1.208176 6 Li px + 65 1.189547 5 Li s 97 -1.178259 6 Li pz + 98 -1.142833 6 Li s 124 0.873051 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.811802D-01 + MO Center= -1.0D-01, -1.4D+00, -1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.514608 2 H s 52 -2.483793 4 H s + 9 -2.167573 1 Li pz 7 2.144513 1 Li px + 24 1.222760 1 Li dxx 29 -1.206966 1 Li dzz + 25 0.926005 1 Li dxy 28 -0.926546 1 Li dyz + 95 0.831882 6 Li px 97 -0.825006 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.119894D-01 + MO Center= -1.5D-01, 4.7D-01, 5.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.710095 2 H s 52 -1.221218 4 H s + 9 -1.206968 1 Li pz 14 0.894055 1 Li s + 102 -0.884026 6 Li s 123 -0.860844 7 Li s + 29 -0.740836 1 Li dzz 69 0.722850 5 Li s + 6 -0.708893 1 Li s 65 0.641853 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.120542D-01 + MO Center= 6.1D-01, 1.0D+00, -8.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.561888 4 H s 7 -1.153637 1 Li px + 32 -1.012488 2 H s 14 1.000586 1 Li s + 102 -0.994032 6 Li s 6 -0.789598 1 Li s + 65 -0.790588 5 Li s 24 -0.684566 1 Li dxx + 127 0.645463 7 Li s 57 -0.611795 4 H px + + Vector 108 Occ=0.000000D+00 E= 8.331812D-01 + MO Center= 1.9D-01, 9.9D-01, 1.9D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.583368 2 H s 52 -1.588407 4 H s + 6 1.478344 1 Li s 33 1.097891 2 H s + 53 1.095541 4 H s 65 0.948877 5 Li s + 123 0.931381 7 Li s 155 0.653208 8 H py + 27 -0.635378 1 Li dyy 48 -0.615711 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.363525D-01 + MO Center= 5.7D-01, 3.5D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851350 3 H px 49 -0.851319 3 H pz + 154 -0.841419 8 H px 156 0.840732 8 H pz + 131 -0.760626 7 Li s 73 0.750194 5 Li s + 69 -0.245268 5 Li s 127 0.234639 7 Li s + 7 0.173331 1 Li px 15 -0.173144 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.474879D-01 + MO Center= 3.6D-01, 2.1D+00, 3.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.163668 6 Li s 52 1.382018 4 H s + 32 1.356997 2 H s 102 -1.267672 6 Li s + 14 1.255314 1 Li s 10 -1.093349 1 Li s + 48 -0.995215 3 H py 155 0.985011 8 H py + 33 -0.889062 2 H s 53 -0.889950 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.848062D-01 + MO Center= -5.1D-03, -1.0D+00, -5.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.506868 2 H s 53 1.493172 4 H s + 94 1.489616 6 Li s 32 -1.054273 2 H s + 52 -1.040279 4 H s 65 -0.970762 5 Li s + 123 -0.971478 7 Li s 115 -0.920734 6 Li dyy + 6 0.906960 1 Li s 27 -0.645040 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.121858D+00 + MO Center= -7.9D-01, -4.1D-01, -7.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.053411 7 Li dyz 78 1.014868 5 Li dxy + 79 0.729915 5 Li dxz 137 -0.713393 7 Li dxz + 145 0.506163 7 Li dyz 84 -0.483761 5 Li dxy + 85 -0.385140 5 Li dxz 143 0.377382 7 Li dxz + 140 0.328112 7 Li dzz 77 -0.320069 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.126825D+00 + MO Center= -6.9D-01, -4.8D-01, -7.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.566540 1 Li s 6 3.415956 1 Li s + 73 1.372132 5 Li s 78 1.358992 5 Li dxy + 131 1.364905 7 Li s 139 1.333758 7 Li dyz + 27 -1.046009 1 Li dyy 84 -0.807367 5 Li dxy + 145 -0.796318 7 Li dyz 102 0.696819 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.132675D+00 + MO Center= -7.5D-01, -4.4D-01, -6.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.758721 7 Li dxz 79 -0.709602 5 Li dxz + 77 -0.650974 5 Li dxx 140 0.648581 7 Li dzz + 33 -0.449396 2 H s 53 0.435758 4 H s + 138 -0.390337 7 Li dyy 80 0.379891 5 Li dyy + 143 -0.352359 7 Li dxz 127 0.328227 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.144188D+00 + MO Center= -5.8D-02, -7.8D-01, -1.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.274994 1 Li s 10 1.269120 1 Li s + 98 -1.045775 6 Li s 14 -0.908338 1 Li s + 107 -0.828830 6 Li dxy 110 -0.820021 6 Li dyz + 79 -0.708621 5 Li dxz 137 -0.711231 7 Li dxz + 32 -0.667909 2 H s 52 -0.666983 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.149249D+00 + MO Center= 4.1D-01, -1.1D+00, 4.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950985 1 Li s 10 2.084170 1 Li s + 98 -1.993966 6 Li s 94 -1.978508 6 Li s + 123 -1.605526 7 Li s 102 1.564331 6 Li s + 65 -1.476839 5 Li s 27 -1.357959 1 Li dyy + 33 1.302439 2 H s 53 1.198693 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.154441D+00 + MO Center= 3.5D-01, -9.6D-01, 8.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.016542 6 Li s 6 2.883426 1 Li s + 65 -2.012443 5 Li s 98 -1.749671 6 Li s + 123 -1.677321 7 Li s 115 1.403114 6 Li dyy + 53 1.246805 4 H s 33 1.015706 2 H s + 111 0.910372 6 Li dzz 27 -0.841342 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.155403D+00 + MO Center= -1.9D-01, -7.4D-01, -4.4D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.166205 7 Li s 65 -1.911111 5 Li s + 53 1.750943 4 H s 33 -1.701441 2 H s + 131 -1.012709 7 Li s 52 0.973598 4 H s + 73 0.976491 5 Li s 32 -0.866040 2 H s + 136 0.820757 7 Li dxy 146 -0.767946 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.156529D+00 + MO Center= -1.1D-01, -7.6D-01, -6.0D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.290218 1 Li s 10 2.495934 1 Li s + 94 1.863781 6 Li s 33 -1.320901 2 H s + 53 -1.099842 4 H s 14 -1.005713 1 Li s + 73 0.967309 5 Li s 27 -0.907280 1 Li dyy + 65 -0.877977 5 Li s 102 -0.861270 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.170634D+00 + MO Center= 5.3D-01, -1.1D+00, 5.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.785798 2 H s 53 -1.788357 4 H s + 32 1.488156 2 H s 52 -1.471441 4 H s + 107 1.150125 6 Li dxy 110 -1.153447 6 Li dyz + 131 0.893089 7 Li s 73 -0.880317 5 Li s + 97 -0.753789 6 Li pz 95 0.737851 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.173963D+00 + MO Center= 2.4D-01, -9.9D-01, 2.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.767261 1 Li s 123 -1.766442 7 Li s + 65 -1.602094 5 Li s 108 -1.484137 6 Li dxz + 53 1.377462 4 H s 33 1.368428 2 H s + 114 1.230513 6 Li dxz 98 -1.134972 6 Li s + 102 -0.777073 6 Li s 127 -0.659275 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175035D+00 + MO Center= -1.8D-01, -7.2D-01, -1.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.491543 5 Li s 123 -1.370900 7 Li s + 131 1.282794 7 Li s 73 -1.249591 5 Li s + 69 0.983641 5 Li s 127 -0.944255 7 Li s + 110 -0.770500 6 Li dyz 107 0.759498 6 Li dxy + 86 -0.722500 5 Li dyy 144 0.709260 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.187306D+00 + MO Center= -7.1D-01, -4.7D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.176007 5 Li s 123 -2.160899 7 Li s + 73 -1.516090 5 Li s 131 1.512368 7 Li s + 69 0.942569 5 Li s 127 -0.930261 7 Li s + 81 0.816037 5 Li dyz 32 0.798281 2 H s + 52 -0.798069 4 H s 136 -0.795682 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.203417D+00 + MO Center= -5.7D-01, -6.7D-01, -5.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.018433 1 Li s 98 1.684924 6 Li s + 33 -1.480242 2 H s 53 -1.473633 4 H s + 6 0.940451 1 Li s 94 -0.867150 6 Li s + 14 -0.828752 1 Li s 112 0.808988 6 Li dxx + 117 0.801987 6 Li dzz 95 -0.747615 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.218225D+00 + MO Center= -6.8D-01, -1.4D+00, -6.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.114773 6 Li s 65 -2.806457 5 Li s + 123 -2.767511 7 Li s 115 -1.844065 6 Li dyy + 117 -1.679749 6 Li dzz 112 -1.670440 6 Li dxx + 6 -1.538561 1 Li s 26 -1.538937 1 Li dxz + 98 1.286554 6 Li s 20 1.240435 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.254497D+00 + MO Center= -8.7D-01, -1.6D+00, -8.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.794537 6 Li s 10 1.764569 1 Li s + 19 -1.385380 1 Li dxy 22 -1.360275 1 Li dyz + 32 0.904105 2 H s 52 0.901569 4 H s + 25 0.861122 1 Li dxy 28 0.844563 1 Li dyz + 65 -0.721392 5 Li s 123 -0.705334 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.288243D+00 + MO Center= -8.7D-01, -1.6D+00, -8.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.455264 7 Li s 65 2.341097 5 Li s + 9 1.458135 1 Li pz 7 -1.442733 1 Li px + 52 1.414446 4 H s 32 -1.389116 2 H s + 28 1.312546 1 Li dyz 25 -1.300769 1 Li dxy + 131 1.181719 7 Li s 73 -1.138216 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.292107D+00 + MO Center= -7.5D-01, -1.3D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.419901 6 Li s 65 -2.825409 5 Li s + 123 -2.608564 7 Li s 14 -2.094395 1 Li s + 20 1.274966 1 Li dxz 26 -1.200177 1 Li dxz + 88 1.067806 5 Li dzz 115 -1.055943 6 Li dyy + 83 1.000154 5 Li dxx 141 1.000154 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.319629D+00 + MO Center= -8.3D-01, -1.5D+00, -8.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.468745 5 Li s 123 -3.470103 7 Li s + 28 1.212075 1 Li dyz 25 -1.199252 1 Li dxy + 131 1.202294 7 Li s 73 -1.185805 5 Li s + 22 -1.084395 1 Li dyz 19 1.073027 1 Li dxy + 86 -0.948222 5 Li dyy 144 0.947362 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.329004D+00 + MO Center= 5.4D-01, 3.4D+00, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.524302 3 H s 148 -6.522126 8 H s + 47 2.844316 3 H px 49 2.841497 3 H pz + 154 2.844332 8 H px 156 2.841684 8 H pz + 102 -1.676128 6 Li s 14 1.198700 1 Li s + 149 -1.064295 8 H s 42 1.053608 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.378119D+00 + MO Center= -1.9D-01, -9.9D-01, -2.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.726844 5 Li s 123 1.688933 7 Li s + 26 -1.073409 1 Li dxz 20 0.865509 1 Li dxz + 83 -0.811576 5 Li dxx 146 -0.794849 7 Li dzz + 82 -0.776386 5 Li dzz 81 0.757326 5 Li dyz + 135 -0.760265 7 Li dxx 86 -0.744759 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.425630D+00 + MO Center= 5.2D-02, -1.0D+00, 7.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.293516 7 Li s 65 5.237378 5 Li s + 146 2.073259 7 Li dzz 83 -2.050156 5 Li dxx + 144 1.928333 7 Li dyy 86 -1.910035 5 Li dyy + 141 1.807204 7 Li dxx 88 -1.794686 5 Li dzz + 135 1.327276 7 Li dxx 82 -1.312561 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482974D+00 + MO Center= -3.3D-01, -9.2D-01, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.398894 5 Li s 123 11.433686 7 Li s + 94 11.037485 6 Li s 6 10.102456 1 Li s + 88 -4.044306 5 Li dzz 141 -4.050391 7 Li dxx + 112 -3.903825 6 Li dxx 117 -3.907383 6 Li dzz + 83 -3.821093 5 Li dxx 146 -3.833099 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506793D+00 + MO Center= -7.1D-01, -4.6D-01, -6.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.455560 7 Li s 65 14.321198 5 Li s + 141 4.963615 7 Li dxx 88 -4.918620 5 Li dzz + 146 4.780134 7 Li dzz 83 -4.732554 5 Li dxx + 144 4.699030 7 Li dyy 86 -4.659456 5 Li dyy + 140 2.536653 7 Li dzz 77 -2.515839 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.534191D+00 + MO Center= 5.0D-01, -1.1D+00, 4.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.708967 6 Li s 65 -8.794387 5 Li s + 123 -8.590377 7 Li s 112 -6.675419 6 Li dxx + 117 -6.662043 6 Li dzz 115 -6.054870 6 Li dyy + 109 -3.472837 6 Li dyy 90 -3.292514 6 Li s + 88 3.124790 5 Li dzz 141 3.048550 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.607583D+00 + MO Center= -8.2D-01, -1.4D+00, -8.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.999662 1 Li s 24 -7.528743 1 Li dxx + 29 -7.538930 1 Li dzz 27 -6.859322 1 Li dyy + 65 -6.139688 5 Li s 123 -6.098960 7 Li s + 94 -4.680779 6 Li s 21 -3.783940 1 Li dyy + 2 -3.680650 1 Li s 18 -3.412388 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.238940D+00 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.784679 1 Li s 102 -1.626497 6 Li s + 148 1.484860 8 H s 41 1.394823 3 H s + 131 -1.194890 7 Li s 73 -1.187790 5 Li s + 147 -1.135704 8 H s 40 -1.103759 3 H s + 42 -1.074110 3 H s 149 -1.069121 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.358570D+00 + MO Center= 5.7D-01, 3.5D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.680957 3 H s 148 -3.669639 8 H s + 102 3.451993 6 Li s 42 -2.061011 3 H s + 149 2.049916 8 H s 14 -1.756100 1 Li s + 150 -1.606259 8 H s 43 1.581367 3 H s + 40 -1.094409 3 H s 147 1.084884 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.375874D+00 + MO Center= 1.3D-01, -1.2D+00, 9.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.119747 4 H s 32 3.081105 2 H s + 51 -2.001160 4 H s 31 -1.974406 2 H s + 53 -1.630800 4 H s 33 -1.609366 2 H s + 98 1.233722 6 Li s 50 1.163895 4 H s + 30 1.148108 2 H s 102 -0.716373 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.400611D+00 + MO Center= 1.1D-01, -1.3D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.384227 2 H s 52 -3.331115 4 H s + 31 -2.029378 2 H s 51 2.000236 4 H s + 30 1.175102 2 H s 50 -1.158618 4 H s + 33 -1.148180 2 H s 53 1.138861 4 H s + 95 0.727055 6 Li px 97 -0.725229 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.223834D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.562320 3 H s 148 0.561375 8 H s + 44 0.521511 3 H px 46 0.520950 3 H pz + 151 -0.520690 8 H px 153 -0.520234 8 H pz + 14 0.400004 1 Li s 47 -0.388651 3 H px + 49 -0.388265 3 H pz 154 0.388016 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536118D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596211 8 H px 153 -0.596502 8 H pz + 44 0.585868 3 H px 46 -0.586330 3 H pz + 127 -0.363612 7 Li s 69 0.355897 5 Li s + 154 -0.289758 8 H px 156 0.289827 8 H pz + 47 -0.286277 3 H px 49 0.286539 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.561741D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.027818 6 Li s 45 -0.843257 3 H py + 152 -0.835379 8 H py 33 -0.567325 2 H s + 53 -0.569170 4 H s 94 0.430758 6 Li s + 48 0.423352 3 H py 155 0.419933 8 H py + 123 0.359171 7 Li s 65 0.355701 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.722383D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.879272 2 H s 52 -0.880041 4 H s + 35 -0.843023 2 H py 55 0.843491 4 H py + 38 0.551918 2 H py 58 -0.551987 4 H py + 97 -0.300534 6 Li pz 95 0.293818 6 Li px + 68 0.287569 5 Li pz 124 -0.285610 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.747062D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.864147 2 H py 55 0.860987 4 H py + 32 -0.763728 2 H s 52 -0.753055 4 H s + 38 -0.581094 2 H py 58 -0.578708 4 H py + 95 -0.431069 6 Li px 97 -0.422461 6 Li pz + 94 0.388950 6 Li s 68 0.386870 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.831175D+00 + MO Center= 1.8D-01, -4.9D-01, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.336413 1 Li s 14 -0.867823 1 Li s + 54 -0.795718 4 H px 36 -0.774758 2 H pz + 10 -0.688867 1 Li s 52 -0.618561 4 H s + 57 0.605183 4 H px 32 -0.592485 2 H s + 39 0.589147 2 H pz 7 0.516626 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.833519D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647789 3 H px 46 -0.647933 3 H pz + 151 -0.637118 8 H px 153 0.637316 8 H pz + 47 -0.470647 3 H px 49 0.470775 3 H pz + 154 0.463929 8 H px 156 -0.464073 8 H pz + 131 0.249006 7 Li s 73 -0.246367 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.839848D+00 + MO Center= 5.0D-01, 2.7D+00, 5.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.827332 3 H py 152 0.829277 8 H py + 6 0.797053 1 Li s 155 -0.609332 8 H py + 14 -0.604652 1 Li s 48 0.607392 3 H py + 98 -0.475301 6 Li s 52 -0.395611 4 H s + 32 -0.379029 2 H s 54 -0.360776 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.850602D+00 + MO Center= 9.2D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.114410 2 H s 52 -1.101212 4 H s + 9 -0.918200 1 Li pz 36 0.904936 2 H pz + 7 0.888737 1 Li px 54 -0.885162 4 H px + 39 -0.709895 2 H pz 57 0.694317 4 H px + 13 0.460900 1 Li pz 11 -0.446764 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.961952D+00 + MO Center= 2.7D-01, -1.3D+00, 6.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.266934 6 Li s 65 -0.891296 5 Li s + 56 0.868631 4 H pz 123 -0.785090 7 Li s + 34 0.779623 2 H px 59 -0.763627 4 H pz + 37 -0.685821 2 H px 115 -0.637345 6 Li dyy + 14 0.563016 1 Li s 6 0.512077 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.967464D+00 + MO Center= -4.2D-03, -1.3D+00, 1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.180911 7 Li s 65 1.097180 5 Li s + 34 0.931597 2 H px 56 -0.849183 4 H pz + 37 -0.819711 2 H px 59 0.746295 4 H pz + 73 -0.367079 5 Li s 131 0.358311 7 Li s + 144 0.291073 7 Li dyy 146 0.288090 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.303292D+00 + MO Center= -2.4D-01, -8.6D-01, -2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.805399 6 Li s 65 2.749662 5 Li s + 123 2.761839 7 Li s 6 -1.701147 1 Li s + 89 -0.875253 6 Li s 60 -0.862928 5 Li s + 118 -0.866908 7 Li s 115 -0.724042 6 Li dyy + 83 -0.701662 5 Li dxx 144 -0.702676 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338345D+00 + MO Center= -7.5D-01, -4.2D-01, -7.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.397333 5 Li s 123 -3.391701 7 Li s + 60 -1.137020 5 Li s 118 1.135088 7 Li s + 73 1.121642 5 Li s 131 -1.118311 7 Li s + 86 -0.887721 5 Li dyy 88 -0.885523 5 Li dzz + 141 0.884744 7 Li dxx 144 0.886555 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384036D+00 + MO Center= 1.7D-02, -1.0D+00, 6.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.294056 6 Li s 65 -1.851895 5 Li s + 123 -1.844091 7 Li s 6 -1.636391 1 Li s + 102 1.095835 6 Li s 89 -1.038990 6 Li s + 14 -1.011321 1 Li s 90 0.917813 6 Li s + 60 0.741311 5 Li s 118 0.739288 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.418168D+00 + MO Center= -3.9D-01, -1.6D+00, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.992794 1 Li s 94 2.279728 6 Li s + 14 1.417543 1 Li s 1 -1.361446 1 Li s + 2 1.067969 1 Li s 24 -1.044290 1 Li dxx + 27 -1.039853 1 Li dyy 29 -1.043753 1 Li dzz + 18 -0.921403 1 Li dxx 23 -0.921605 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.023558D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.656907 3 H s 148 -1.657704 8 H s + 102 -1.121477 6 Li s 47 0.946158 3 H px + 49 0.945240 3 H pz 154 0.946325 8 H px + 156 0.945390 8 H pz 44 -0.828634 3 H px + 46 -0.827825 3 H pz 151 -0.828925 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781891D+00 + MO Center= -2.8D+00, -4.0D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586858 7 Li s 119 0.437434 7 Li s + 123 0.076045 7 Li s 73 0.038913 5 Li s + 131 -0.038445 7 Li s 141 -0.034268 7 Li dxx + 146 -0.033473 7 Li dzz 144 -0.032310 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781648D+00 + MO Center= 1.3D+00, -3.9D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586856 5 Li s 61 0.437435 5 Li s + 65 0.075968 5 Li s 131 0.039258 7 Li s + 73 -0.038760 5 Li s 88 -0.034318 5 Li dzz + 83 -0.033411 5 Li dxx 86 -0.032329 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774255D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587258 6 Li s 90 0.435508 6 Li s + 94 0.084534 6 Li s 112 -0.040196 6 Li dxx + 117 -0.040132 6 Li dzz 115 -0.035682 6 Li dyy + 102 -0.029596 6 Li s 73 0.025701 5 Li s + 131 0.025713 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.747624D+00 + MO Center= -9.8D-01, -1.7D+00, -9.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587230 1 Li s 2 0.433652 1 Li s + 6 0.096059 1 Li s 14 -0.064395 1 Li s + 24 -0.045674 1 Li dxx 29 -0.045767 1 Li dzz + 10 0.043685 1 Li s 27 -0.041192 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.548700D-01 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246520 3 H s 148 0.245933 8 H s + 42 0.191896 3 H s 149 0.188674 8 H s + 40 0.182248 3 H s 147 0.182088 8 H s + 14 -0.124404 1 Li s 102 0.046466 6 Li s + 10 -0.043560 1 Li s 131 0.042317 7 Li s + + Vector 6 Occ=1.000000D+00 E=-2.870399D-01 + MO Center= 7.2D-02, -1.3D+00, 8.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.292367 2 H s 52 0.288607 4 H s + 94 0.195952 6 Li s 6 0.180785 1 Li s + 31 0.169338 2 H s 51 0.167423 4 H s + 123 0.117460 7 Li s 65 0.116232 5 Li s + 30 0.115653 2 H s 98 0.116038 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.584579D-01 + MO Center= 8.6D-02, -1.3D+00, 5.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.323090 4 H s 32 0.320689 2 H s + 51 -0.189873 4 H s 31 0.188245 2 H s + 65 -0.161694 5 Li s 123 0.160225 7 Li s + 50 -0.125303 4 H s 30 0.124181 2 H s + 61 0.059640 5 Li s 119 -0.059076 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.594960D-01 + MO Center= -1.2D+00, -3.4D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.434134 7 Li s 65 0.418018 5 Li s + 127 0.407024 7 Li s 69 0.392476 5 Li s + 14 0.297048 1 Li s 102 -0.284817 6 Li s + 98 -0.209310 6 Li s 124 -0.182075 7 Li px + 68 -0.174918 5 Li pz 33 -0.139381 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.553803D-01 + MO Center= -9.4D-01, 6.7D-02, -1.1D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.485671 5 Li s 131 -0.484960 7 Li s + 65 0.436170 5 Li s 123 -0.421665 7 Li s + 69 0.396172 5 Li s 127 -0.382800 7 Li s + 53 -0.206349 4 H s 68 -0.203905 5 Li pz + 33 0.201957 2 H s 124 0.197469 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.460877D-01 + MO Center= 2.0D+00, -1.3D+00, 1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.666523 6 Li s 94 0.332080 6 Li s + 102 0.326291 6 Li s 33 -0.167645 2 H s + 53 -0.167095 4 H s 6 -0.165090 1 Li s + 95 0.157072 6 Li px 97 0.155285 6 Li pz + 99 0.140912 6 Li px 101 0.140803 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.284423D-01 + MO Center= -7.9D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.254879 1 Li s 10 0.674066 1 Li s + 102 -0.456244 6 Li s 73 -0.360885 5 Li s + 131 -0.358138 7 Li s 33 -0.316221 2 H s + 53 -0.317712 4 H s 6 0.211602 1 Li s + 98 0.212006 6 Li s 12 -0.139208 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.150016D-01 + MO Center= -5.6D-01, -7.1D-01, -5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.598442 1 Li s 130 0.270792 7 Li pz + 70 0.269182 5 Li px 73 -0.206194 5 Li s + 100 -0.204386 6 Li py 131 -0.203112 7 Li s + 99 -0.167969 6 Li px 129 -0.167660 7 Li py + 71 -0.164828 5 Li py 101 -0.164890 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.068749D-01 + MO Center= -1.3D-01, -4.4D-01, -1.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.803683 5 Li s 131 -1.800271 7 Li s + 17 0.644938 1 Li pz 15 -0.634382 1 Li px + 33 0.593508 2 H s 53 -0.591545 4 H s + 101 -0.336105 6 Li pz 99 0.330080 6 Li px + 128 -0.292416 7 Li px 72 0.287820 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.945204D-02 + MO Center= -2.3D-01, -1.3D+00, -2.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.437782 7 Li py 71 0.433435 5 Li py + 53 0.390395 4 H s 33 -0.387230 2 H s + 101 0.327261 6 Li pz 99 -0.323096 6 Li px + 70 -0.240692 5 Li px 130 0.239518 7 Li pz + 73 -0.167617 5 Li s 131 0.168202 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.698121D-02 + MO Center= 6.8D-01, -4.5D-01, 6.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.058809 6 Li s 14 -1.387599 1 Li s + 43 -0.867196 3 H s 100 0.766899 6 Li py + 150 0.763439 8 H s 103 -0.332869 6 Li px + 105 -0.326849 6 Li pz 104 0.287093 6 Li py + 131 -0.281993 7 Li s 98 -0.269933 6 Li s + + Vector 16 Occ=0.000000D+00 E=-8.803655D-02 + MO Center= -1.7D-01, -2.5D-01, -1.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.890845 6 Li s 14 -1.648121 1 Li s + 33 -0.610228 2 H s 53 -0.612236 4 H s + 12 -0.602961 1 Li py 72 0.474470 5 Li pz + 128 0.472822 7 Li px 69 0.440118 5 Li s + 103 -0.438932 6 Li px 127 0.433546 7 Li s + + Vector 17 Occ=0.000000D+00 E=-7.458208D-02 + MO Center= 4.7D-01, -1.1D+00, 4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.089132 2 H s 53 -1.089337 4 H s + 131 -0.909482 7 Li s 73 0.878733 5 Li s + 101 -0.881275 6 Li pz 99 0.866865 6 Li px + 130 0.493759 7 Li pz 70 -0.490104 5 Li px + 134 0.361972 7 Li pz 74 -0.355547 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.329556D-02 + MO Center= 4.0D-01, -6.0D-01, 3.7D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.167821 6 Li s 73 -2.026289 5 Li s + 131 -2.009396 7 Li s 150 1.248866 8 H s + 10 1.194628 1 Li s 43 -1.053872 3 H s + 127 -0.955642 7 Li s 69 -0.946289 5 Li s + 104 0.683117 6 Li py 72 -0.643764 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.895822D-02 + MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.046193 1 Li s 102 -6.050227 6 Li s + 131 -2.528027 7 Li s 73 -2.506079 5 Li s + 103 0.905439 6 Li px 105 0.899159 6 Li pz + 10 0.833376 1 Li s 150 -0.834770 8 H s + 98 0.757229 6 Li s 16 0.742383 1 Li py + + Vector 20 Occ=0.000000D+00 E=-6.548700D-02 + MO Center= -1.8D-01, 9.9D-01, -1.9D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.750898 6 Li s 73 -5.704797 5 Li s + 131 -5.673299 7 Li s 14 3.526817 1 Li s + 43 -1.758920 3 H s 98 1.410895 6 Li s + 150 1.309985 8 H s 76 -1.170549 5 Li pz + 132 -1.145006 7 Li px 16 1.097325 1 Li py + + Vector 21 Occ=0.000000D+00 E=-6.224566D-02 + MO Center= -7.5D-01, -3.1D+00, -7.5D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.675782 1 Li s 102 -2.772956 6 Li s + 10 -1.255061 1 Li s 15 1.230597 1 Li px + 17 1.204406 1 Li pz 33 -1.116139 2 H s + 53 -1.114468 4 H s 11 0.592771 1 Li px + 13 0.579619 1 Li pz 98 0.568262 6 Li s + + Vector 22 Occ=0.000000D+00 E=-6.077380D-02 + MO Center= 2.4D-01, 2.0D-01, 2.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.258853 7 Li s 73 3.125588 5 Li s + 132 -1.284031 7 Li px 76 1.253967 5 Li pz + 103 -1.232698 6 Li px 105 1.209281 6 Li pz + 99 -0.918342 6 Li px 101 0.918850 6 Li pz + 128 -0.772262 7 Li px 72 0.756994 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.295369D-02 + MO Center= -1.4D+00, -1.4D-01, -1.4D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.797361 6 Li s 73 -3.012438 5 Li s + 131 -3.010214 7 Li s 14 2.916599 1 Li s + 98 1.696158 6 Li s 134 1.080982 7 Li pz + 74 1.072990 5 Li px 17 -1.042280 1 Li pz + 15 -1.031005 1 Li px 16 0.997231 1 Li py + + Vector 24 Occ=0.000000D+00 E=-5.132384D-02 + MO Center= 2.9D+00, -9.5D-01, 2.9D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.405522 1 Li s 102 -12.542479 6 Li s + 10 3.564921 1 Li s 103 2.858772 6 Li px + 105 2.832796 6 Li pz 98 -2.770280 6 Li s + 15 1.855012 1 Li px 17 1.787703 1 Li pz + 150 -1.478923 8 H s 43 1.380139 3 H s + + Vector 25 Occ=0.000000D+00 E=-5.027107D-02 + MO Center= -1.7D+00, 6.7D-01, -1.8D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.857002 5 Li pz 132 -0.854807 7 Li px + 72 0.756873 5 Li pz 128 -0.750761 7 Li px + 17 -0.702772 1 Li pz 69 0.680243 5 Li s + 127 -0.670094 7 Li s 15 0.663081 1 Li px + 53 -0.611546 4 H s 33 0.585604 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.638248D-02 + MO Center= -2.1D+00, -1.7D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.884813 1 Li s 102 -8.711942 6 Li s + 10 3.274430 1 Li s 15 2.014090 1 Li px + 17 1.838385 1 Li pz 73 -1.705878 5 Li s + 131 -1.428946 7 Li s 16 1.328133 1 Li py + 11 1.061634 1 Li px 13 1.034391 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.567109D-02 + MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.541090 5 Li s 131 -6.539443 7 Li s + 17 3.854541 1 Li pz 15 -3.730806 1 Li px + 134 0.760787 7 Li pz 76 0.750933 5 Li pz + 132 -0.745072 7 Li px 103 0.731112 6 Li px + 74 -0.727061 5 Li px 105 -0.716967 6 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.143685D-02 + MO Center= 6.3D-01, -1.5D+00, 5.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.467782 1 Li pz 15 2.364322 1 Li px + 103 -1.346641 6 Li px 105 1.292983 6 Li pz + 133 -1.265857 7 Li py 75 1.245359 5 Li py + 76 0.871005 5 Li pz 132 -0.868253 7 Li px + 73 -0.829769 5 Li s 131 0.770405 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.883278D-02 + MO Center= 2.3D-01, -1.3D+00, 2.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.884435 1 Li s 73 -5.316147 5 Li s + 131 -5.310994 7 Li s 102 -4.829276 6 Li s + 16 3.622898 1 Li py 104 1.545618 6 Li py + 75 -1.282572 5 Li py 133 -1.269741 7 Li py + 17 1.242477 1 Li pz 15 1.215184 1 Li px + + Vector 30 Occ=0.000000D+00 E=-3.790559D-02 + MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.556997 1 Li s 73 -9.905446 5 Li s + 131 -9.685296 7 Li s 102 4.552370 6 Li s + 16 4.284127 1 Li py 76 -2.286511 5 Li pz + 132 -2.253279 7 Li px 15 1.361838 1 Li px + 17 1.265825 1 Li pz 103 -0.873455 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.184732D-02 + MO Center= -1.2D-01, -2.1D+00, -1.4D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.873815 5 Li s 131 -38.548481 7 Li s + 17 14.781997 1 Li pz 15 -14.668008 1 Li px + 75 -5.175247 5 Li py 133 5.105613 7 Li py + 134 5.004421 7 Li pz 74 -4.946648 5 Li px + 76 4.709037 5 Li pz 132 -4.583967 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.068783D-02 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.936560 1 Li s 131 -15.529129 7 Li s + 73 -14.680228 5 Li s 132 -4.464800 7 Li px + 76 -4.374644 5 Li pz 17 3.906976 1 Li pz + 15 3.636803 1 Li px 104 2.994819 6 Li py + 10 2.350379 1 Li s 98 -1.722974 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.675196D-02 + MO Center= -8.9D-01, -8.7D-01, -8.1D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 55.364107 1 Li s 131 -24.426569 7 Li s + 73 -24.253848 5 Li s 16 6.013458 1 Li py + 102 -5.655753 6 Li s 134 5.363752 7 Li pz + 74 5.229427 5 Li px 76 -3.159445 5 Li pz + 132 -3.094912 7 Li px 75 2.485090 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.608850D-02 + MO Center= 3.0D-02, -5.9D-01, -1.0D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -3.983366 6 Li pz 103 3.874597 6 Li px + 15 -3.279416 1 Li px 74 -3.287487 5 Li px + 17 3.264987 1 Li pz 134 3.184958 7 Li pz + 73 2.874161 5 Li s 131 -2.346079 7 Li s + 132 1.035022 7 Li px 69 0.977518 5 Li s + + Vector 35 Occ=0.000000D+00 E=-2.281872D-02 + MO Center= 9.8D-01, -1.0D+00, 9.7D-01, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 50.412469 6 Li s 14 -43.970997 1 Li s + 103 -9.184349 6 Li px 105 -9.035065 6 Li pz + 17 -7.900112 1 Li pz 15 -7.809688 1 Li px + 73 -3.463551 5 Li s 131 -3.076807 7 Li s + 150 -1.951015 8 H s 43 1.710716 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.133943D-02 + MO Center= -1.6D+00, 1.5D-01, -1.6D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.321888 5 Li s 131 -16.887079 7 Li s + 76 5.130342 5 Li pz 132 -5.047304 7 Li px + 33 -2.486491 2 H s 53 2.471243 4 H s + 17 2.386253 1 Li pz 15 -2.344611 1 Li px + 105 2.312115 6 Li pz 103 -2.234732 6 Li px + + Vector 37 Occ=0.000000D+00 E=-1.974296D-02 + MO Center= -1.0D-01, -6.6D-01, -9.0D-02, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.112634 1 Li s 73 -10.668878 5 Li s + 131 -10.549246 7 Li s 10 9.082617 1 Li s + 127 -4.537580 7 Li s 69 -4.493289 5 Li s + 98 -3.060089 6 Li s 12 2.805319 1 Li py + 16 2.752576 1 Li py 130 1.980082 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-1.832586D-02 + MO Center= -2.6D-02, -4.2D-01, -4.9D-02, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.982901 1 Li s 102 -18.594682 6 Li s + 98 -7.271443 6 Li s 33 3.392829 2 H s + 53 3.381288 4 H s 17 3.129073 1 Li pz + 15 2.987993 1 Li px 99 2.732831 6 Li px + 101 2.692484 6 Li pz 43 -2.392786 3 H s + + Vector 39 Occ=0.000000D+00 E=-1.549946D-02 + MO Center= -5.5D-01, 9.8D-01, -5.5D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.765595 5 Li s 131 -26.161293 7 Li s + 15 -11.790071 1 Li px 17 11.809984 1 Li pz + 69 -5.482426 5 Li s 127 5.448508 7 Li s + 134 4.333899 7 Li pz 74 -4.309420 5 Li px + 75 -4.276869 5 Li py 133 4.235775 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.462129D-02 + MO Center= -2.1D+00, -5.6D-01, -2.1D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.573767 1 Li s 131 -12.678181 7 Li s + 73 -11.330924 5 Li s 102 10.713528 6 Li s + 10 -7.642091 1 Li s 132 -3.169398 7 Li px + 76 -3.065789 5 Li pz 53 2.963956 4 H s + 33 2.923471 2 H s 13 -2.683645 1 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.228542D-02 + MO Center= 5.4D-01, 8.7D-01, 5.6D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.213181 1 Li s 73 -16.448711 5 Li s + 131 -16.223753 7 Li s 102 -10.992749 6 Li s + 16 6.870984 1 Li py 98 -4.713434 6 Li s + 74 4.196258 5 Li px 134 4.194542 7 Li pz + 10 3.598574 1 Li s 76 -2.096664 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 1.979291D-03 + MO Center= 2.0D-01, -1.5D+00, 2.0D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.977030 6 Li s 73 -10.179438 5 Li s + 131 -9.771943 7 Li s 14 8.540740 1 Li s + 10 5.825220 1 Li s 69 -5.196408 5 Li s + 127 -5.188881 7 Li s 98 -5.020445 6 Li s + 16 3.087954 1 Li py 33 2.598246 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.331846D-03 + MO Center= -2.5D-01, 7.4D-01, -2.2D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.140131 1 Li s 131 -4.411518 7 Li s + 73 -4.210177 5 Li s 102 -2.823361 6 Li s + 69 2.777306 5 Li s 127 2.781653 7 Li s + 10 -2.503298 1 Li s 98 2.038273 6 Li s + 53 -1.122099 4 H s 33 -1.113672 2 H s + + Vector 44 Occ=0.000000D+00 E= 4.929892D-03 + MO Center= -3.3D-01, -2.5D+00, -3.7D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.294880 5 Li s 131 -20.363373 7 Li s + 17 9.864800 1 Li pz 15 -9.691829 1 Li px + 75 -2.576054 5 Li py 133 2.548886 7 Li py + 134 2.485621 7 Li pz 74 -2.435737 5 Li px + 53 2.181737 4 H s 33 -2.145931 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.535893D-03 + MO Center= -7.2D-01, -4.8D-01, -6.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.813867 1 Li s 73 -11.165326 5 Li s + 131 -10.668041 7 Li s 102 -7.286076 6 Li s + 15 3.093068 1 Li px 17 2.898223 1 Li pz + 76 -2.800619 5 Li pz 132 -2.713574 7 Li px + 98 -2.218650 6 Li s 16 1.878324 1 Li py + + Vector 46 Occ=0.000000D+00 E= 9.085371D-03 + MO Center= -8.8D-01, -1.4D+00, -9.0D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.720365 7 Li s 73 15.588734 5 Li s + 17 5.485146 1 Li pz 15 -5.324109 1 Li px + 33 -3.358376 2 H s 53 3.337287 4 H s + 75 -2.671865 5 Li py 133 2.680954 7 Li py + 132 -1.748919 7 Li px 76 1.732230 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.722446D-02 + MO Center= -6.1D-01, -5.1D-01, -5.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.194217 5 Li s 131 -20.108428 7 Li s + 17 5.542090 1 Li pz 15 -5.485564 1 Li px + 33 -4.541870 2 H s 53 4.505571 4 H s + 76 3.395573 5 Li pz 132 -3.364395 7 Li px + 134 2.934620 7 Li pz 74 -2.897670 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.771584D-02 + MO Center= 4.6D-01, -1.6D+00, 4.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.255950 6 Li s 131 -14.427424 7 Li s + 73 -14.308171 5 Li s 14 8.152910 1 Li s + 98 -8.091714 6 Li s 76 -3.444620 5 Li pz + 132 -3.459395 7 Li px 103 -3.357708 6 Li px + 105 -3.275787 6 Li pz 16 2.974514 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.369128D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.721829 1 Li s 102 -22.553607 6 Li s + 15 4.734621 1 Li px 17 4.636878 1 Li pz + 103 3.905600 6 Li px 105 3.843509 6 Li pz + 10 -3.273046 1 Li s 98 3.265538 6 Li s + 16 2.499593 1 Li py 127 -1.546105 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.780910D-02 + MO Center= -7.2D-01, -4.9D-01, -7.0D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.142361 7 Li s 73 6.064860 5 Li s + 17 3.579786 1 Li pz 15 -3.491501 1 Li px + 33 2.900959 2 H s 53 -2.844702 4 H s + 134 2.264539 7 Li pz 74 -2.244300 5 Li px + 103 1.627839 6 Li px 105 -1.631781 6 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.879764D-02 + MO Center= 7.1D-04, -1.1D+00, -3.0D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 30.303916 5 Li s 131 -30.383334 7 Li s + 17 9.774718 1 Li pz 15 -9.556640 1 Li px + 76 4.682907 5 Li pz 132 -4.651749 7 Li px + 69 -4.384380 5 Li s 127 4.278260 7 Li s + 33 4.063189 2 H s 53 -4.064233 4 H s + + Vector 52 Occ=0.000000D+00 E= 3.144900D-02 + MO Center= 5.8D-01, -1.4D+00, 5.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.440736 1 Li s 102 -7.891187 6 Li s + 98 -6.884306 6 Li s 131 -4.125720 7 Li s + 33 3.568491 2 H s 73 -3.526588 5 Li s + 53 3.406348 4 H s 99 2.193411 6 Li px + 101 2.129973 6 Li pz 100 -2.086563 6 Li py + + Vector 53 Occ=0.000000D+00 E= 3.350381D-02 + MO Center= -8.2D-01, -7.9D-01, -8.5D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.974484 1 Li s 102 -17.557863 6 Li s + 73 -15.406789 5 Li s 131 -15.032187 7 Li s + 16 4.870497 1 Li py 69 -4.113488 5 Li s + 127 -4.118192 7 Li s 53 3.978093 4 H s + 33 3.870885 2 H s 15 3.441957 1 Li px + + Vector 54 Occ=0.000000D+00 E= 4.903873D-02 + MO Center= -6.9D-01, -1.8D+00, -6.8D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.314252 1 Li s 73 -14.855996 5 Li s + 131 -14.869150 7 Li s 10 -13.275280 1 Li s + 102 -8.478810 6 Li s 69 4.779511 5 Li s + 127 4.782524 7 Li s 98 4.337652 6 Li s + 33 -4.083289 2 H s 16 4.033932 1 Li py + + Vector 55 Occ=0.000000D+00 E= 6.126733D-02 + MO Center= -8.2D-01, -1.1D+00, -8.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.727020 1 Li s 131 -6.890362 7 Li s + 73 -6.746979 5 Li s 98 -5.770234 6 Li s + 102 4.449232 6 Li s 10 -3.443896 1 Li s + 16 2.840550 1 Li py 53 2.602661 4 H s + 33 2.541849 2 H s 12 -2.442539 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.584002D-02 + MO Center= 1.7D-02, -4.5D-01, -1.1D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.159170 5 Li s 131 -9.946339 7 Li s + 69 -4.773957 5 Li s 127 4.693965 7 Li s + 53 4.580912 4 H s 33 -4.545004 2 H s + 17 2.793118 1 Li pz 15 -2.768683 1 Li px + 76 2.113509 5 Li pz 132 -2.061639 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.803385D-02 + MO Center= -5.2D-01, -7.4D-01, -5.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.387459 2 H s 53 7.334209 4 H s + 10 -6.517314 1 Li s 102 -2.096515 6 Li s + 11 -1.962607 1 Li px 13 -1.912561 1 Li pz + 150 1.646833 8 H s 98 -1.609107 6 Li s + 43 -1.528647 3 H s 12 -1.483113 1 Li py + + Vector 58 Occ=0.000000D+00 E= 7.857891D-02 + MO Center= 4.0D-01, 2.8D+00, 4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.404359 6 Li s 14 -13.226337 1 Li s + 150 -5.245713 8 H s 43 5.171706 3 H s + 103 -3.172388 6 Li px 73 -3.138267 5 Li s + 105 -3.130123 6 Li pz 131 -2.842797 7 Li s + 10 -2.799816 1 Li s 149 2.571214 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.161241D-02 + MO Center= -6.2D-01, -1.3D+00, -5.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.834382 5 Li s 131 -5.719995 7 Li s + 69 -5.259408 5 Li s 127 5.284702 7 Li s + 13 -4.039774 1 Li pz 11 3.918260 1 Li px + 15 -3.084303 1 Li px 17 3.087774 1 Li pz + 130 -1.817213 7 Li pz 70 1.773871 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.949903D-02 + MO Center= 3.4D-03, -8.4D-01, -3.6D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.907539 1 Li s 98 -6.147525 6 Li s + 131 -5.322684 7 Li s 73 -5.173552 5 Li s + 10 4.741546 1 Li s 53 3.572409 4 H s + 33 3.526666 2 H s 69 -3.412360 5 Li s + 127 -3.273866 7 Li s 99 1.729582 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.182450D-01 + MO Center= -7.0D-01, -5.6D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.282359 2 H s 53 -2.217120 4 H s + 13 -1.009712 1 Li pz 11 0.972454 1 Li px + 52 0.945607 4 H s 32 -0.925721 2 H s + 146 -0.627299 7 Li dzz 83 0.622154 5 Li dxx + 142 0.424353 7 Li dxy 87 -0.414853 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.213502D-01 + MO Center= -1.9D-01, -9.8D-01, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.403908 1 Li s 53 -2.375523 4 H s + 98 -1.844881 6 Li s 14 1.565765 1 Li s + 131 -1.211509 7 Li s 11 1.147278 1 Li px + 33 -1.144506 2 H s 94 1.057425 6 Li s + 99 1.012049 6 Li px 101 0.856485 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.220974D-01 + MO Center= -1.8D-01, -8.5D-01, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.061226 2 H s 53 -3.441523 4 H s + 13 -1.849830 1 Li pz 11 1.539047 1 Li px + 73 1.375510 5 Li s 131 -1.093692 7 Li s + 17 1.043310 1 Li pz 15 -0.944869 1 Li px + 52 0.843012 4 H s 69 -0.816504 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.374752D-01 + MO Center= -5.7D-01, -8.6D-01, -5.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.168919 1 Li s 98 -2.672132 6 Li s + 69 -2.421566 5 Li s 127 -2.405356 7 Li s + 53 2.104308 4 H s 33 2.073760 2 H s + 14 1.474983 1 Li s 12 1.014137 1 Li py + 6 -0.943303 1 Li s 99 0.854913 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.527004D-01 + MO Center= -7.2D-01, -6.0D-01, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.650653 5 Li s 131 -3.612993 7 Li s + 33 -2.708485 2 H s 53 2.701400 4 H s + 17 1.586796 1 Li pz 15 -1.565105 1 Li px + 85 -0.935594 5 Li dxz 143 0.925823 7 Li dxz + 69 -0.912133 5 Li s 127 0.889579 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.595332D-01 + MO Center= -5.5D-01, -7.0D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.556489 1 Li s 98 -4.133744 6 Li s + 33 2.900014 2 H s 53 2.830378 4 H s + 14 2.236099 1 Li s 69 -2.072101 5 Li s + 127 -2.077824 7 Li s 12 1.549194 1 Li py + 73 -1.363110 5 Li s 131 -1.307547 7 Li s + + Vector 67 Occ=0.000000D+00 E= 1.679917D-01 + MO Center= 1.2D-01, -9.7D-01, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.943049 7 Li dxy 87 -0.935922 5 Li dyz + 116 -0.921768 6 Li dyz 33 0.914441 2 H s + 53 -0.914037 4 H s 113 0.906494 6 Li dxy + 32 0.811983 2 H s 52 -0.804975 4 H s + 84 -0.642813 5 Li dxy 145 0.623977 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.910162D-01 + MO Center= -8.5D-02, -6.7D-01, -8.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.859343 6 Li s 10 2.438678 1 Li s + 98 -2.136185 6 Li s 73 -1.630726 5 Li s + 131 -1.604560 7 Li s 14 -1.590146 1 Li s + 87 -1.037943 5 Li dyz 142 -1.038118 7 Li dxy + 103 -0.839023 6 Li px 105 -0.829532 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.052924D-01 + MO Center= 6.7D-02, -1.2D+00, 6.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.835579 1 Li s 33 3.362309 2 H s + 53 3.324360 4 H s 69 -2.925741 5 Li s + 127 -2.934891 7 Li s 10 2.816173 1 Li s + 73 -2.099183 5 Li s 131 -2.056532 7 Li s + 98 -1.824930 6 Li s 114 1.592197 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.166572D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.166347 2 H s 53 -3.145781 4 H s + 73 -2.977999 5 Li s 131 2.940766 7 Li s + 17 -1.731904 1 Li pz 15 1.708496 1 Li px + 9 -1.349587 1 Li pz 7 1.315123 1 Li px + 84 -1.051325 5 Li dxy 145 1.055519 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.209578D-01 + MO Center= 1.4D-01, -1.1D+00, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.186318 6 Li s 14 -3.235170 1 Li s + 10 2.280545 1 Li s 69 -2.106906 5 Li s + 127 -2.104015 7 Li s 33 -2.024595 2 H s + 53 -1.997331 4 H s 131 1.753745 7 Li s + 73 1.742754 5 Li s 99 -1.515909 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.429235D-01 + MO Center= -3.1D-01, -1.2D+00, 5.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.075142 2 H s 14 3.332301 1 Li s + 98 -3.328023 6 Li s 73 -2.944623 5 Li s + 127 -2.187365 7 Li s 32 1.909094 2 H s + 69 1.684663 5 Li s 101 1.361361 6 Li pz + 9 -1.346291 1 Li pz 102 -1.217619 6 Li s + + Vector 73 Occ=0.000000D+00 E= 2.430072D-01 + MO Center= -6.5D-03, -1.3D+00, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.256475 4 H s 98 -3.950717 6 Li s + 14 3.832129 1 Li s 131 -2.838814 7 Li s + 69 -1.936998 5 Li s 52 1.809533 4 H s + 33 1.682515 2 H s 99 1.445567 6 Li px + 6 -1.347921 1 Li s 102 -1.345983 6 Li s + + Vector 74 Occ=0.000000D+00 E= 2.620037D-01 + MO Center= -8.9D-01, -1.3D+00, -8.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.456726 1 Li dzz 24 1.444424 1 Li dxx + 52 -1.208206 4 H s 32 1.094862 2 H s + 127 0.800315 7 Li s 69 -0.746427 5 Li s + 33 -0.675170 2 H s 53 0.596902 4 H s + 146 -0.564568 7 Li dzz 83 0.555386 5 Li dxx + + Vector 75 Occ=0.000000D+00 E= 2.760413D-01 + MO Center= 2.0D-01, -1.0D+00, 1.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.236935 1 Li s 33 4.650994 2 H s + 53 4.634114 4 H s 73 -4.264295 5 Li s + 94 -4.229602 6 Li s 131 -4.227364 7 Li s + 32 4.156772 2 H s 52 4.071484 4 H s + 95 2.952784 6 Li px 97 2.883197 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 2.831741D-01 + MO Center= -6.5D-01, -9.1D-01, -6.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.578915 1 Li s 102 -5.160299 6 Li s + 131 -3.195949 7 Li s 73 -3.169184 5 Li s + 33 -2.068449 2 H s 53 -2.020387 4 H s + 98 1.672627 6 Li s 27 1.247279 1 Li dyy + 10 1.109923 1 Li s 15 0.995228 1 Li px + + Vector 77 Occ=0.000000D+00 E= 2.999701D-01 + MO Center= -3.7D-01, -9.5D-01, -4.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.211190 5 Li s 131 -10.097883 7 Li s + 33 -4.842931 2 H s 53 4.811221 4 H s + 32 -4.693719 2 H s 52 4.669082 4 H s + 65 -3.310142 5 Li s 123 3.246504 7 Li s + 68 -3.185908 5 Li pz 124 3.137420 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.036532D-01 + MO Center= -1.1D-02, -9.4D-01, -5.5D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.716456 1 Li s 102 -8.337084 6 Li s + 10 -7.183768 1 Li s 6 -3.694099 1 Li s + 94 3.498716 6 Li s 7 -3.304135 1 Li px + 9 -3.298806 1 Li pz 98 3.133124 6 Li s + 95 -2.883075 6 Li px 97 -2.765261 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.260083D-01 + MO Center= -2.9D-01, -4.6D-01, -2.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.824410 6 Li s 14 -4.079398 1 Li s + 26 2.868559 1 Li dxz 65 2.793670 5 Li s + 94 -2.794503 6 Li s 123 2.801364 7 Li s + 131 -2.527963 7 Li s 73 -2.486401 5 Li s + 95 2.126261 6 Li px 98 -2.125720 6 Li s + + Vector 80 Occ=0.000000D+00 E= 3.450450D-01 + MO Center= -4.2D-01, -4.7D-01, -4.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.269981 5 Li s 131 -9.218420 7 Li s + 32 3.145640 2 H s 52 -3.121435 4 H s + 9 -3.069934 1 Li pz 33 3.039068 2 H s + 7 3.023620 1 Li px 53 -3.018424 4 H s + 17 2.848576 1 Li pz 15 -2.801264 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.514427D-01 + MO Center= 1.3D-01, 2.2D+00, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.420282 1 Li s 131 -3.943101 7 Li s + 73 -3.730543 5 Li s 102 -3.289039 6 Li s + 6 -2.605250 1 Li s 10 -1.827396 1 Li s + 98 1.556090 6 Li s 42 -1.543027 3 H s + 149 -1.459958 8 H s 127 1.445496 7 Li s + + Vector 82 Occ=0.000000D+00 E= 3.545195D-01 + MO Center= -1.6D-01, -2.8D-01, -6.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.714239 1 Li s 10 -3.541095 1 Li s + 73 -2.402539 5 Li s 6 -2.351031 1 Li s + 131 -2.322605 7 Li s 26 1.086838 1 Li dxz + 27 1.080859 1 Li dyy 127 0.850675 7 Li s + 69 0.793353 5 Li s 33 -0.680586 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.615732D-01 + MO Center= -7.2D-01, -3.1D-01, -7.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.488564 7 Li s 73 1.378961 5 Li s + 7 -1.226087 1 Li px 9 1.228520 1 Li pz + 28 1.204522 1 Li dyz 25 -1.196290 1 Li dxy + 66 -1.066971 5 Li px 126 1.054867 7 Li pz + 53 -0.988295 4 H s 33 0.977896 2 H s + + Vector 84 Occ=0.000000D+00 E= 3.655873D-01 + MO Center= -7.8D-01, -8.7D-01, -7.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.655509 5 Li s 127 -1.588371 7 Li s + 13 1.053728 1 Li pz 25 -1.052820 1 Li dxy + 28 1.055120 1 Li dyz 11 -1.035322 1 Li px + 73 -0.951108 5 Li s 85 -0.894345 5 Li dxz + 143 0.863531 7 Li dxz 131 0.817442 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.690517D-01 + MO Center= -5.3D-01, -4.2D-01, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.717324 1 Li s 102 -4.764968 6 Li s + 73 -2.880065 5 Li s 131 -2.830405 7 Li s + 16 1.073144 1 Li py 15 1.047834 1 Li px + 17 1.018679 1 Li pz 53 -1.010751 4 H s + 33 -1.004157 2 H s 103 0.890901 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.761989D-01 + MO Center= -4.2D-01, -9.8D-01, -4.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.814262 2 H s 53 2.785536 4 H s + 98 -2.265883 6 Li s 10 2.044673 1 Li s + 6 1.621210 1 Li s 67 1.156902 5 Li py + 125 1.159546 7 Li py 32 1.147728 2 H s + 52 1.152618 4 H s 69 -1.074231 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.791578D-01 + MO Center= 3.5D-01, -9.5D-01, 3.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.086319 4 H s 33 1.078657 2 H s + 131 0.911504 7 Li s 73 -0.863262 5 Li s + 101 -0.584821 6 Li pz 93 -0.576753 6 Li pz + 99 0.568824 6 Li px 91 0.565845 6 Li px + 123 -0.529170 7 Li s 31 0.520096 2 H s + + Vector 88 Occ=0.000000D+00 E= 3.875533D-01 + MO Center= -3.8D-01, -1.4D+00, -3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.637154 1 Li s 73 -4.716328 5 Li s + 131 -4.687394 7 Li s 94 -2.836755 6 Li s + 98 -2.197117 6 Li s 112 1.985434 6 Li dxx + 117 1.983189 6 Li dzz 115 1.893293 6 Li dyy + 7 -1.555619 1 Li px 9 -1.543049 1 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.978219D-01 + MO Center= -1.8D-01, -9.5D-01, -8.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.880559 7 Li s 9 2.862415 1 Li pz + 33 2.633521 2 H s 7 -2.598428 1 Li px + 73 2.300203 5 Li s 66 -2.087761 5 Li px + 83 2.098020 5 Li dxx 14 1.921839 1 Li s + 13 -1.905732 1 Li pz 11 1.736363 1 Li px + + Vector 90 Occ=0.000000D+00 E= 3.980691D-01 + MO Center= 8.8D-02, -9.4D-01, 7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.467993 1 Li s 102 -3.026763 6 Li s + 53 2.088376 4 H s 73 -1.768269 5 Li s + 126 -1.487919 7 Li pz 96 1.440534 6 Li py + 7 1.410715 1 Li px 146 1.335423 7 Li dzz + 123 -1.277840 7 Li s 15 1.109008 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.192082D-01 + MO Center= -4.9D-01, -1.5D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.879704 1 Li s 26 -3.641844 1 Li dxz + 73 -3.156371 5 Li s 131 -3.151861 7 Li s + 6 -2.342040 1 Li s 102 -2.311677 6 Li s + 10 -2.154176 1 Li s 7 -1.840751 1 Li px + 95 -1.827052 6 Li px 9 -1.794306 1 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.260103D-01 + MO Center= -5.3D-01, -1.7D+00, -5.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.008017 1 Li s 7 2.793369 1 Li px + 26 2.747580 1 Li dxz 9 2.705780 1 Li pz + 95 2.319274 6 Li px 97 2.271530 6 Li pz + 114 -2.151550 6 Li dxz 73 -1.870597 5 Li s + 131 -1.855904 7 Li s 112 -1.625332 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.427454D-01 + MO Center= -9.1D-03, -1.1D+00, -3.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.458751 2 H s 52 -3.972749 4 H s + 9 -3.915076 1 Li pz 7 3.782088 1 Li px + 95 2.363766 6 Li px 97 -2.219943 6 Li pz + 13 1.824389 1 Li pz 69 1.820187 5 Li s + 127 -1.817342 7 Li s 11 -1.756817 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.463194D-01 + MO Center= -3.2D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.055555 4 H s 32 4.602331 2 H s + 14 -4.306292 1 Li s 102 2.829811 6 Li s + 124 -2.521078 7 Li px 68 -2.448044 5 Li pz + 97 2.129249 6 Li pz 117 -2.133107 6 Li dzz + 141 -2.067747 7 Li dxx 112 -1.997297 6 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.666599D-01 + MO Center= -3.2D-01, -7.5D-02, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.673021 1 Li dxx 29 3.677451 1 Li dzz + 10 -2.460025 1 Li s 6 -2.427781 1 Li s + 98 2.263197 6 Li s 27 2.238859 1 Li dyy + 7 2.209683 1 Li px 9 2.161488 1 Li pz + 8 1.992461 1 Li py 95 1.741022 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.679451D-01 + MO Center= 4.5D-01, 3.2D+00, 4.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.789928 7 Li s 73 1.715931 5 Li s + 69 -1.449103 5 Li s 127 1.444048 7 Li s + 32 1.294720 2 H s 52 -1.223324 4 H s + 9 -1.090295 1 Li pz 7 0.942131 1 Li px + 72 -0.572940 5 Li pz 128 0.569323 7 Li px + + Vector 97 Occ=0.000000D+00 E= 4.846614D-01 + MO Center= -1.0D-01, -1.3D+00, -9.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.272172 2 H s 52 -4.222840 4 H s + 124 -1.958072 7 Li px 68 1.941719 5 Li pz + 141 -1.733471 7 Li dxx 88 1.716337 5 Li dzz + 53 1.670964 4 H s 33 -1.637265 2 H s + 123 1.186338 7 Li s 65 -1.180352 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.068962D-01 + MO Center= 2.8D-01, 1.6D+00, 2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.924107 6 Li s 102 -3.097854 6 Li s + 33 -2.939051 2 H s 53 -2.930450 4 H s + 32 2.128404 2 H s 52 2.089548 4 H s + 29 -2.026055 1 Li dzz 24 -2.000967 1 Li dxx + 8 -1.774568 1 Li py 73 1.598503 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.230997D-01 + MO Center= 3.5D-01, 2.5D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.350679 6 Li s 14 -4.781080 1 Li s + 42 -3.333606 3 H s 149 3.020512 8 H s + 43 2.983117 3 H s 150 -2.899454 8 H s + 10 1.794139 1 Li s 95 -1.302269 6 Li px + 97 -1.278773 6 Li pz 123 1.207985 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.457853D-01 + MO Center= 7.3D-02, 3.1D-01, 7.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.029136 6 Li s 14 -3.630680 1 Li s + 26 2.581462 1 Li dxz 98 2.567267 6 Li s + 95 2.525918 6 Li px 97 2.482456 6 Li pz + 33 -2.417385 2 H s 53 -2.412014 4 H s + 10 -2.220339 1 Li s 149 2.174286 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.743473D-01 + MO Center= 8.6D-02, -1.1D+00, 5.6D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.045885 6 Li s 102 3.098541 6 Li s + 14 3.021714 1 Li s 53 2.954386 4 H s + 33 2.899471 2 H s 131 -2.880555 7 Li s + 73 -2.842608 5 Li s 98 -2.721317 6 Li s + 6 2.541493 1 Li s 52 -2.233787 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.788499D-01 + MO Center= -4.9D-01, -1.3D+00, -4.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.038252 1 Li pz 7 2.969139 1 Li px + 32 -2.317438 2 H s 33 2.272690 2 H s + 65 -2.252563 5 Li s 52 2.239923 4 H s + 123 2.239343 7 Li s 53 -2.223879 4 H s + 73 -2.190731 5 Li s 131 2.127260 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.113628D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.964248 4 H s 32 2.939842 2 H s + 73 1.241882 5 Li s 131 -1.236586 7 Li s + 69 -1.229711 5 Li s 127 1.235133 7 Li s + 65 1.095402 5 Li s 123 -1.085242 7 Li s + 97 -0.890545 6 Li pz 95 0.854630 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.267186D-01 + MO Center= 8.4D-02, -1.1D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.518845 6 Li s 32 -2.044624 2 H s + 52 -1.985757 4 H s 14 1.387938 1 Li s + 123 1.298751 7 Li s 65 1.266230 5 Li s + 98 -1.200815 6 Li s 95 -1.077838 6 Li px + 97 -1.051634 6 Li pz 124 0.883782 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.735464D-01 + MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.432694 2 H s 52 -2.402103 4 H s + 9 -2.184990 1 Li pz 7 2.160114 1 Li px + 24 1.188358 1 Li dxx 29 -1.174923 1 Li dzz + 65 -0.986691 5 Li s 123 0.964980 7 Li s + 25 0.957743 1 Li dxy 28 -0.959307 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.042275D-01 + MO Center= -5.9D-02, -1.2D+00, -5.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.097286 2 H s 52 -2.084581 4 H s + 9 -1.237375 1 Li pz 7 1.203595 1 Li px + 65 1.083676 5 Li s 123 -1.084453 7 Li s + 69 1.014531 5 Li s 127 -1.015399 7 Li s + 24 0.873862 1 Li dxx 29 -0.877122 1 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.102573D-01 + MO Center= 3.8D-01, 2.1D+00, 3.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.415104 1 Li s 102 -1.415941 6 Li s + 6 -1.283019 1 Li s 94 0.853443 6 Li s + 7 -0.720857 1 Li px 9 -0.702825 1 Li pz + 52 0.651497 4 H s 98 0.643440 6 Li s + 148 0.626285 8 H s 32 0.616812 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.277518D-01 + MO Center= 1.5D-01, 7.6D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.667343 4 H s 32 1.658220 2 H s + 6 -1.345313 1 Li s 65 -1.178177 5 Li s + 123 -1.157194 7 Li s 33 -1.022552 2 H s + 53 -1.019822 4 H s 98 0.702778 6 Li s + 27 0.617243 1 Li dyy 102 -0.607537 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.363518D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852432 3 H px 49 -0.852133 3 H pz + 154 -0.843364 8 H px 156 0.842356 8 H pz + 131 -0.751701 7 Li s 73 0.740975 5 Li s + 69 -0.230459 5 Li s 127 0.220768 7 Li s + 7 0.181221 1 Li px 9 -0.180780 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.447931D-01 + MO Center= 4.5D-01, 2.7D+00, 4.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.858081 6 Li s 10 -1.097379 1 Li s + 48 -1.087178 3 H py 155 1.086564 8 H py + 102 -1.077841 6 Li s 14 1.066593 1 Li s + 52 0.854921 4 H s 32 0.832394 2 H s + 65 -0.700233 5 Li s 123 -0.689830 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.733433D-01 + MO Center= -2.9D-02, -8.8D-01, -2.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.752583 2 H s 53 1.737926 4 H s + 94 1.286873 6 Li s 32 -1.222743 2 H s + 52 -1.211766 4 H s 6 1.119257 1 Li s + 65 -1.054315 5 Li s 123 -1.056674 7 Li s + 115 -0.830691 6 Li dyy 27 -0.737118 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.076970D+00 + MO Center= -8.4D-01, -3.9D-01, -7.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.631321 7 Li dzz 77 0.622319 5 Li dxx + 136 0.555341 7 Li dxy 81 -0.534934 5 Li dyz + 137 -0.531666 7 Li dxz 138 0.507313 7 Li dyy + 32 -0.498720 2 H s 52 0.487777 4 H s + 79 0.489896 5 Li dxz 80 -0.487314 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.084400D+00 + MO Center= -8.9D-01, -4.0D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.131279 7 Li dyz 78 1.045373 5 Li dxy + 137 -0.796277 7 Li dxz 79 0.778840 5 Li dxz + 33 0.611673 2 H s 145 0.577270 7 Li dyz + 53 -0.569810 4 H s 84 -0.530829 5 Li dxy + 143 0.376758 7 Li dxz 85 -0.365680 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087058D+00 + MO Center= -6.6D-01, -4.2D-01, -8.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.362607 1 Li s 14 -1.047767 1 Li s + 98 0.874148 6 Li s 10 -0.868766 1 Li s + 78 0.805338 5 Li dxy 139 0.748514 7 Li dyz + 73 0.630581 5 Li s 79 0.628506 5 Li dxz + 131 0.604206 7 Li s 137 0.578601 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.090923D+00 + MO Center= -6.8D-01, -4.5D-01, -8.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.360131 1 Li s 6 -1.573476 1 Li s + 73 -1.163334 5 Li s 131 -1.163661 7 Li s + 78 -1.103575 5 Li dxy 139 -1.060860 7 Li dyz + 102 -0.835766 6 Li s 98 -0.720985 6 Li s + 53 0.672949 4 H s 33 0.643762 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.116381D+00 + MO Center= -6.7D-01, -4.6D-01, -7.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.964273 4 H s 53 -0.943815 4 H s + 32 0.927414 2 H s 33 0.930150 2 H s + 82 0.728730 5 Li dzz 135 -0.687609 7 Li dxx + 97 -0.649733 6 Li pz 86 0.635536 5 Li dyy + 144 -0.625207 7 Li dyy 95 0.613586 6 Li px + + Vector 117 Occ=0.000000D+00 E= 1.120330D+00 + MO Center= -7.5D-01, -5.3D-01, -5.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.288220 1 Li s 98 -2.086497 6 Li s + 10 1.709847 1 Li s 33 1.437593 2 H s + 123 -1.378654 7 Li s 27 -1.285378 1 Li dyy + 53 1.040556 4 H s 32 1.002872 2 H s + 136 -0.911200 7 Li dxy 65 -0.902193 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.121858D+00 + MO Center= -2.3D-02, -7.9D-01, -8.6D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.778641 5 Li s 123 -2.566065 7 Li s + 53 -1.969944 4 H s 33 1.749450 2 H s + 73 -1.622768 5 Li s 131 1.567170 7 Li s + 52 -1.200670 4 H s 32 1.055546 2 H s + 69 1.047100 5 Li s 146 0.949674 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.127247D+00 + MO Center= 1.7D-01, -9.9D-01, 1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.701574 1 Li s 94 -2.665700 6 Li s + 65 -2.553743 5 Li s 123 -2.560047 7 Li s + 98 -2.280515 6 Li s 10 1.626231 1 Li s + 53 1.542714 4 H s 33 1.527145 2 H s + 115 1.228849 6 Li dyy 27 -1.035512 1 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.142880D+00 + MO Center= 3.3D-01, -1.0D+00, 3.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.548460 1 Li s 6 2.348617 1 Li s + 33 -1.937779 2 H s 53 -1.947217 4 H s + 14 -1.457533 1 Li s 94 1.261575 6 Li s + 131 1.166894 7 Li s 73 1.141569 5 Li s + 102 -1.055894 6 Li s 52 -1.008582 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.153104D+00 + MO Center= -7.3D-01, -5.0D-01, -7.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.420195 5 Li s 131 -1.399272 7 Li s + 65 -1.127942 5 Li s 123 1.128810 7 Li s + 69 -1.080036 5 Li s 127 1.075169 7 Li s + 7 1.001274 1 Li px 9 -1.000192 1 Li pz + 85 0.918848 5 Li dxz 143 -0.912136 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.157960D+00 + MO Center= 3.9D-01, -1.1D+00, 3.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.643869 1 Li s 14 -2.056708 1 Li s + 10 1.889584 1 Li s 33 -1.012622 2 H s + 53 -1.011756 4 H s 98 0.982910 6 Li s + 27 -0.949247 1 Li dyy 108 0.919526 6 Li dxz + 107 0.901647 6 Li dxy 110 0.886772 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.162782D+00 + MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.449738 4 H s 33 1.438964 2 H s + 110 -1.393763 6 Li dyz 107 1.366294 6 Li dxy + 52 -1.107544 4 H s 32 1.078914 2 H s + 131 0.989251 7 Li s 73 -0.984152 5 Li s + 116 0.773921 6 Li dyz 113 -0.768086 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.167096D+00 + MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.532079 6 Li s 108 1.064568 6 Li dxz + 112 -0.916738 6 Li dxx 117 -0.896681 6 Li dzz + 114 -0.845695 6 Li dxz 6 0.772655 1 Li s + 21 -0.733725 1 Li dyy 19 -0.675713 1 Li dxy + 32 0.675269 2 H s 22 -0.663767 1 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.192160D+00 + MO Center= 1.4D-01, -1.3D+00, 1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.479174 6 Li s 6 -2.222897 1 Li s + 65 -2.111482 5 Li s 123 -2.088984 7 Li s + 14 1.644099 1 Li s 102 -1.556257 6 Li s + 98 1.316524 6 Li s 108 -1.216300 6 Li dxz + 114 1.163510 6 Li dxz 115 -1.050239 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.200807D+00 + MO Center= -6.6D-01, -1.5D+00, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.478724 6 Li s 10 -2.103712 1 Li s + 6 -1.927388 1 Li s 115 -1.474189 6 Li dyy + 65 -1.409543 5 Li s 123 -1.408331 7 Li s + 117 -1.240807 6 Li dzz 112 -1.233127 6 Li dxx + 26 -1.140235 1 Li dxz 27 0.961039 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.257540D+00 + MO Center= -8.9D-01, -1.5D+00, -8.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.131537 7 Li s 65 3.043727 5 Li s + 9 1.597319 1 Li pz 7 -1.573461 1 Li px + 28 1.476176 1 Li dyz 25 -1.455948 1 Li dxy + 131 1.416978 7 Li s 52 1.397517 4 H s + 73 -1.386770 5 Li s 32 -1.376996 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.261602D+00 + MO Center= -7.1D-01, -1.4D+00, -7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.575588 5 Li s 94 -3.317523 6 Li s + 123 3.296178 7 Li s 14 1.878464 1 Li s + 6 1.648401 1 Li s 20 -1.334814 1 Li dxz + 88 -1.329333 5 Li dzz 26 1.250036 1 Li dxz + 141 -1.243822 7 Li dxx 83 -1.237387 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.276546D+00 + MO Center= -7.9D-01, -1.4D+00, -7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.282652 7 Li s 65 3.176560 5 Li s + 131 1.062128 7 Li s 73 -1.028875 5 Li s + 28 1.007757 1 Li dyz 25 -1.001105 1 Li dxy + 22 -0.939775 1 Li dyz 19 0.930722 1 Li dxy + 144 0.908861 7 Li dyy 86 -0.880456 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.327662D+00 + MO Center= 5.1D-01, 3.3D+00, 5.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.399767 3 H s 148 -6.400698 8 H s + 47 2.790011 3 H px 49 2.787275 3 H pz + 154 2.789525 8 H px 156 2.786934 8 H pz + 102 -1.668328 6 Li s 14 1.086597 1 Li s + 42 1.030555 3 H s 149 -1.033782 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.348382D+00 + MO Center= -6.0D-02, -8.6D-01, -9.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.527552 3 H s 148 -1.517539 8 H s + 65 1.195976 5 Li s 123 1.158793 7 Li s + 26 -1.016299 1 Li dxz 98 -0.847407 6 Li s + 20 0.835444 1 Li dxz 81 0.685650 5 Li dyz + 136 0.671734 7 Li dxy 154 0.668753 8 H px + + Vector 132 Occ=0.000000D+00 E= 1.401308D+00 + MO Center= 6.2D-02, -1.0D+00, 8.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.621244 7 Li s 65 6.551429 5 Li s + 146 2.504172 7 Li dzz 83 -2.476696 5 Li dxx + 144 2.369072 7 Li dyy 86 -2.346828 5 Li dyy + 141 2.288902 7 Li dxx 88 -2.271171 5 Li dzz + 135 1.499945 7 Li dxx 82 -1.484228 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450173D+00 + MO Center= -6.8D-01, -6.8D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.788293 7 Li s 65 13.400204 5 Li s + 6 8.277409 1 Li s 94 6.278034 6 Li s + 141 -4.901471 7 Li dxx 88 -4.775320 5 Li dzz + 144 -4.614088 7 Li dyy 146 -4.635229 7 Li dzz + 83 -4.506943 5 Li dxx 86 -4.491707 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460150D+00 + MO Center= -5.7D-01, -5.2D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.084311 5 Li s 123 -13.770000 7 Li s + 88 -4.852299 5 Li dzz 141 4.739005 7 Li dxx + 83 -4.617349 5 Li dxx 86 -4.588297 5 Li dyy + 146 4.513153 7 Li dzz 144 4.479147 7 Li dyy + 77 -2.523658 5 Li dxx 140 2.466241 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.517690D+00 + MO Center= 6.6D-01, -1.3D+00, 6.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.097254 6 Li s 112 -7.068375 6 Li dxx + 117 -7.058174 6 Li dzz 115 -6.533244 6 Li dyy + 65 -6.464536 5 Li s 123 -6.359141 7 Li s + 6 5.963232 1 Li s 109 -3.651627 6 Li dyy + 90 -3.521948 6 Li s 106 -3.249411 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.571150D+00 + MO Center= -6.3D-01, -1.5D+00, -6.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.909091 1 Li s 94 -7.974726 6 Li s + 24 -7.511003 1 Li dxx 29 -7.516196 1 Li dzz + 27 -6.829244 1 Li dyy 65 -4.379728 5 Li s + 123 -4.353413 7 Li s 21 -3.761895 1 Li dyy + 2 -3.661284 1 Li s 18 -3.404568 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239308D+00 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.765300 1 Li s 102 -1.616260 6 Li s + 148 1.480888 8 H s 41 1.396205 3 H s + 131 -1.190795 7 Li s 73 -1.183764 5 Li s + 147 -1.134550 8 H s 40 -1.103611 3 H s + 42 -1.072860 3 H s 149 -1.068264 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.358439D+00 + MO Center= 5.5D-01, 3.2D+00, 5.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.582011 8 H s 41 3.541910 3 H s + 102 3.316003 6 Li s 149 1.997978 8 H s + 42 -1.968659 3 H s 14 -1.822424 1 Li s + 150 -1.570411 8 H s 43 1.517447 3 H s + 147 1.067141 8 H s 40 -1.041479 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.366941D+00 + MO Center= 1.5D-01, -8.8D-01, 1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.022094 4 H s 32 2.984392 2 H s + 51 -1.935385 4 H s 31 -1.909465 2 H s + 53 -1.592369 4 H s 33 -1.571043 2 H s + 102 -1.231970 6 Li s 41 -1.176286 3 H s + 98 1.169118 6 Li s 50 1.126261 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.390805D+00 + MO Center= 1.1D-01, -1.3D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.384370 2 H s 52 -3.329631 4 H s + 31 -2.030648 2 H s 51 2.000355 4 H s + 30 1.176587 2 H s 33 -1.160765 2 H s + 50 -1.159391 4 H s 53 1.150221 4 H s + 95 0.726227 6 Li px 97 -0.724022 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.224471D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.563193 3 H s 148 0.560288 8 H s + 44 0.521140 3 H px 46 0.520580 3 H pz + 151 -0.521052 8 H px 153 -0.520596 8 H pz + 14 0.398383 1 Li s 47 -0.387862 3 H px + 49 -0.387478 3 H pz 154 0.388654 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.537349D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594800 8 H px 153 -0.595090 8 H pz + 44 0.587291 3 H px 46 -0.587754 3 H pz + 127 -0.362788 7 Li s 69 0.355097 5 Li s + 156 0.288751 8 H pz 47 -0.287267 3 H px + 49 0.287530 3 H pz 154 -0.288681 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.562931D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.027566 6 Li s 45 -0.845391 3 H py + 152 -0.833209 8 H py 33 -0.567163 2 H s + 53 -0.569000 4 H s 94 0.432472 6 Li s + 48 0.424853 3 H py 155 0.418255 8 H py + 123 0.355074 7 Li s 65 0.351700 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.717026D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.892483 2 H s 52 -0.894223 4 H s + 35 -0.844946 2 H py 55 0.846462 4 H py + 38 0.553326 2 H py 58 -0.554112 4 H py + 97 -0.297062 6 Li pz 68 0.290907 5 Li pz + 95 0.289905 6 Li px 124 -0.288488 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.741854D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.869231 2 H py 55 0.865078 4 H py + 32 -0.780827 2 H s 52 -0.769200 4 H s + 38 -0.584532 2 H py 58 -0.581504 4 H py + 95 -0.416068 6 Li px 97 -0.407424 6 Li pz + 68 0.389422 5 Li pz 124 0.388167 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.819624D+00 + MO Center= 1.1D-01, -1.2D+00, 5.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.460010 1 Li s 14 -0.993600 1 Li s + 54 -0.854251 4 H px 36 -0.830679 2 H pz + 52 -0.690727 4 H s 32 -0.661256 2 H s + 57 0.649237 4 H px 10 -0.634591 1 Li s + 39 0.631109 2 H pz 7 0.579548 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.834028D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646015 3 H px 46 -0.646068 3 H pz + 151 -0.637798 8 H px 153 0.637919 8 H pz + 47 -0.469645 3 H px 49 0.469690 3 H pz + 154 0.464061 8 H px 156 -0.464153 8 H pz + 131 0.255175 7 Li s 73 -0.251803 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.839453D+00 + MO Center= 5.7D-01, 3.4D+00, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.901449 8 H py 45 0.891600 3 H py + 155 0.660582 8 H py 48 -0.654390 3 H py + 98 0.533543 6 Li s 6 -0.417039 1 Li s + 14 0.362687 1 Li s 10 -0.290771 1 Li s + 52 0.224243 4 H s 102 -0.220196 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.842281D+00 + MO Center= 9.2D-02, -1.3D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.111610 2 H s 52 -1.097440 4 H s + 9 -0.908730 1 Li pz 36 0.904534 2 H pz + 54 -0.884668 4 H px 7 0.878574 1 Li px + 39 -0.708995 2 H pz 57 0.693432 4 H px + 13 0.459454 1 Li pz 11 -0.445582 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.956428D+00 + MO Center= 5.3D-01, -1.3D+00, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.230382 6 Li s 65 -1.000310 5 Li s + 56 0.967843 4 H pz 59 -0.849389 4 H pz + 34 0.646607 2 H px 115 -0.628325 6 Li dyy + 123 -0.602549 7 Li s 37 -0.568192 2 H px + 6 0.564186 1 Li s 14 0.526898 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.958485D+00 + MO Center= -2.6D-01, -1.3D+00, 4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259863 7 Li s 34 -1.027289 2 H px + 65 -0.967435 5 Li s 37 0.901586 2 H px + 56 0.733688 4 H pz 59 -0.642777 4 H pz + 94 -0.400588 6 Li s 73 0.354868 5 Li s + 131 -0.322351 7 Li s 144 -0.302412 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.287028D+00 + MO Center= -3.5D-01, -8.1D-01, -3.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.753538 5 Li s 123 2.765265 7 Li s + 94 2.587249 6 Li s 6 -1.677618 1 Li s + 60 -0.904196 5 Li s 118 -0.908241 7 Li s + 89 -0.784481 6 Li s 144 -0.701904 7 Li dyy + 86 -0.697933 5 Li dyy 146 -0.698462 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.318312D+00 + MO Center= -7.5D-01, -4.2D-01, -7.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.301120 5 Li s 123 -3.294774 7 Li s + 60 -1.140710 5 Li s 118 1.138481 7 Li s + 73 1.119756 5 Li s 131 -1.116427 7 Li s + 61 0.895822 5 Li s 119 -0.894023 7 Li s + 86 -0.859256 5 Li dyy 88 -0.855857 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.370021D+00 + MO Center= -2.2D-01, -1.1D+00, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.411759 1 Li s 94 -1.927361 6 Li s + 65 1.698594 5 Li s 123 1.687827 7 Li s + 14 1.250922 1 Li s 102 -1.093613 6 Li s + 89 0.902027 6 Li s 1 -0.888033 1 Li s + 90 -0.805417 6 Li s 2 0.719664 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.403016D+00 + MO Center= -4.8D-02, -1.5D+00, -5.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.416220 1 Li s 94 2.799832 6 Li s + 1 -1.190810 1 Li s 14 1.192673 1 Li s + 89 -1.041440 6 Li s 2 0.943091 1 Li s + 24 -0.897639 1 Li dxx 29 -0.896956 1 Li dzz + 27 -0.888628 1 Li dyy 90 0.854231 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.027095D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.656750 3 H s 148 -1.658842 8 H s + 102 -1.121629 6 Li s 47 0.946129 3 H px + 49 0.945211 3 H pz 154 0.946176 8 H px + 156 0.945241 8 H pz 44 -0.828712 3 H px + 46 -0.827905 3 H pz 151 -0.828709 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.758 0.909 0.799 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.899 0.782 0.863 0.937 0.974 0.956 0.704 0.855 0.636 0.593 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.606 0.748 0.878 0.752 0.636 0.810 0.818 0.941 0.789 0.772 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.911 0.898 0.908 0.900 0.893 0.930 0.905 0.909 0.955 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 42 43 46 47 49 50 48 + overlap 0.944 0.832 0.775 0.695 0.843 0.790 0.862 0.702 0.835 0.751 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 51 52 54 55 56 57 58 59 60 + overlap 0.624 0.830 0.719 0.948 0.908 0.963 0.727 0.776 0.975 0.943 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.943 0.929 0.933 0.961 0.975 0.989 0.982 0.954 0.955 0.992 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 72 73 74 76 75 78 77 79 81 + overlap 0.978 0.741 0.758 0.978 0.972 0.979 0.977 0.972 0.905 0.984 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 90 89 + overlap 0.969 0.882 0.937 0.787 0.830 0.761 0.929 0.691 0.845 0.836 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.824 0.756 0.988 0.833 0.997 0.944 0.997 0.989 0.987 0.985 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.992 0.997 0.999 0.999 0.997 0.754 0.749 0.966 1.000 0.969 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 119 118 120 123 + overlap 0.992 0.957 0.803 0.919 0.631 0.596 0.793 0.903 0.773 0.817 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 121 124 126 126 127 128 129 130 + overlap 0.550 0.716 0.861 0.581 0.690 0.699 0.988 0.993 0.988 0.991 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.987 0.992 0.960 0.992 0.945 0.981 1.000 0.988 0.988 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.966 1.000 0.966 0.999 0.991 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.990 0.997 1.000 0.979 0.980 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48502795 y = -1.31194918 z = -0.48483106 + + moments of inertia (a.u.) + ------------------ + 484.548948637785 -10.129101951294 142.192487758420 + -10.129101951294 614.916887473740 -9.301212738390 + 142.192487758420 -9.301212738390 478.996440883238 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.289083 4.231493 1.208494 -5.150903 + 1 0 1 0 -1.370794 6.448200 5.305883 -13.124878 + 1 0 0 1 0.284328 4.204914 1.222923 -5.143509 + + 2 2 0 0 2.139543 -79.470881 -58.627754 140.238178 + 2 1 1 0 -0.729419 -12.488544 -9.093260 20.852386 + 2 1 0 1 -13.170122 22.079988 25.545237 -60.795348 + 2 0 2 0 -11.322938 -88.165812 -80.636146 157.479020 + 2 0 1 1 -0.833026 -12.438707 -9.115989 20.721671 + 2 0 0 2 2.652904 -80.479815 -59.680384 142.813103 Line search: - step= 1.00 grad=-1.6D-04 hess= 1.7D-04 energy= -29.707331 mode=bracket - new step= 0.47 predicted energy= -29.707380 + step= 1.00 grad=-2.1D-04 hess= 6.4D-05 energy= -29.706951 mode=downhill + new step= 1.63 predicted energy= -29.706977 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -0.97299890 -1.67928541 -0.96900089 + 2 h 1.0000 -0.97927517 -1.32000298 1.22578391 + 3 h 1.0000 0.30188752 3.64837827 0.31673554 + 4 h 1.0000 1.22276986 -1.30851369 -1.00676887 + 5 li 3.0000 1.26380551 -0.42266537 -2.89501824 + 6 li 3.0000 1.16260160 -1.37602383 1.13992410 + 7 li 3.0000 -2.86774418 -0.43858232 1.30929609 + 8 h 1.0000 0.89370026 3.60688743 0.90800784 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.2993697904 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.2986507802 -13.4603703342 -5.2924391987 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 152.8 + Time prior to 1st pass: 152.8 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7069459834 -4.60D+01 1.31D-04 1.60D-05 153.1 + 9.14D-05 1.43D-05 + d= 0,ls=0.0,diis 2 -29.7069682915 -2.23D-05 1.04D-04 2.38D-06 153.3 + 3.38D-05 2.28D-06 + d= 0,ls=0.0,diis 3 -29.7069707517 -2.46D-06 4.07D-05 6.73D-07 153.5 + 1.04D-05 5.98D-07 + d= 0,ls=0.0,diis 4 -29.7069716758 -9.24D-07 2.12D-05 9.13D-08 153.7 + 3.86D-06 5.98D-08 + d= 0,ls=0.0,diis 5 -29.7069716688 6.97D-09 1.71D-05 7.75D-08 153.9 + 2.17D-06 3.20D-08 + d= 0,ls=0.0,diis 6 -29.7069718232 -1.54D-07 7.60D-06 2.36D-08 154.2 + 1.24D-06 1.08D-08 + + + Total DFT energy = -29.706971823249 + One electron energy = -71.388579835336 + Coulomb energy = 31.215012849202 + Exchange-Corr. energy = -5.832774627468 + Nuclear repulsion energy = 16.299369790353 + + Numeric. integr. density = 15.000002200947 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782693D+00 + MO Center= -2.9D+00, -4.4D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587362 7 Li s 119 0.435946 7 Li s + 123 0.089446 7 Li s 131 -0.043800 7 Li s + 73 0.040152 5 Li s 141 -0.037770 7 Li dxx + 146 -0.036881 7 Li dzz 144 -0.035529 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782449D+00 + MO Center= 1.3D+00, -4.2D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587362 5 Li s 61 0.435950 5 Li s + 65 0.089324 5 Li s 73 -0.043911 5 Li s + 131 0.040340 7 Li s 88 -0.037806 5 Li dzz + 83 -0.036814 5 Li dxx 86 -0.035529 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774125D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587373 6 Li s 90 0.435416 6 Li s + 94 0.083478 6 Li s 112 -0.039829 6 Li dxx + 117 -0.039753 6 Li dzz 115 -0.035203 6 Li dyy + 102 -0.031459 6 Li s 73 0.026991 5 Li s + 131 0.027005 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.747121D+00 + MO Center= -9.7D-01, -1.7D+00, -9.7D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588034 1 Li s 2 0.431547 1 Li s + 6 0.107073 1 Li s 14 -0.061111 1 Li s + 24 -0.047197 1 Li dxx 29 -0.047253 1 Li dzz + 27 -0.043032 1 Li dyy 10 0.038869 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.535151D-01 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246718 3 H s 148 0.246444 8 H s + 42 0.192836 3 H s 149 0.191168 8 H s + 40 0.182202 3 H s 147 0.182409 8 H s + 14 -0.143928 1 Li s 131 0.055613 7 Li s + 73 0.055256 5 Li s 10 -0.053598 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.897259D-01 + MO Center= 2.7D-02, -1.3D+00, 4.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.260954 2 H s 52 0.257112 4 H s + 94 0.240684 6 Li s 6 0.197044 1 Li s + 31 0.168300 2 H s 51 0.166153 4 H s + 123 0.116003 7 Li s 65 0.114686 5 Li s + 30 0.112953 2 H s 50 0.111561 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.598497D-01 + MO Center= 4.5D-02, -1.3D+00, 1.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.314157 4 H s 32 0.311837 2 H s + 51 -0.188345 4 H s 31 0.186635 2 H s + 65 -0.165557 5 Li s 123 0.163722 7 Li s + 50 -0.123217 4 H s 30 0.122052 2 H s + 131 -0.071529 7 Li s 73 0.071108 5 Li s + + Vector 8 Occ=1.000000D+00 E=-1.675595D-01 + MO Center= -1.5D+00, -6.8D-01, -1.5D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.327167 1 Li s 102 -0.315979 6 Li s + 14 0.300965 1 Li s 65 0.231090 5 Li s + 123 0.230888 7 Li s 6 0.203847 1 Li s + 98 -0.195424 6 Li s 94 -0.155858 6 Li s + 66 -0.149886 5 Li px 126 -0.148019 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.444228D-01 + MO Center= -1.5D+00, -2.7D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.516528 5 Li s 131 -0.517097 7 Li s + 123 -0.322581 7 Li s 65 0.320237 5 Li s + 127 -0.313430 7 Li s 69 0.309806 5 Li s + 124 0.156515 7 Li px 68 -0.152946 5 Li pz + 17 0.142038 1 Li pz 15 -0.139696 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.296304D-01 + MO Center= 6.8D-01, -4.7D-01, 6.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.668532 6 Li s 69 0.302138 5 Li s + 127 0.300930 7 Li s 94 0.273229 6 Li s + 6 -0.232449 1 Li s 98 0.219799 6 Li s + 73 -0.217813 5 Li s 131 -0.213243 7 Li s + 10 -0.173004 1 Li s 101 0.167710 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.216908D-01 + MO Center= -1.9D-01, -2.2D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.145374 1 Li s 73 -1.067349 5 Li s + 131 -1.052114 7 Li s 98 0.447340 6 Li s + 16 0.255342 1 Li py 10 0.252712 1 Li s + 33 -0.203957 2 H s 53 -0.203066 4 H s + 76 -0.195284 5 Li pz 102 0.190367 6 Li s + + Vector 12 Occ=0.000000D+00 E=-1.147483D-01 + MO Center= 2.9D-01, -7.9D-01, 2.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.401830 6 Li s 14 -0.707129 1 Li s + 131 -0.367178 7 Li s 73 -0.364163 5 Li s + 99 0.282683 6 Li px 101 0.280295 6 Li pz + 94 0.248546 6 Li s 10 0.216585 1 Li s + 15 -0.191893 1 Li px 17 -0.189007 1 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.110983D-01 + MO Center= 2.0D-01, -2.8D-01, 1.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.135314 5 Li s 131 -2.142542 7 Li s + 17 0.705912 1 Li pz 15 -0.691232 1 Li px + 33 0.442099 2 H s 53 -0.442524 4 H s + 70 0.338882 5 Li px 130 -0.337921 7 Li pz + 76 0.334065 5 Li pz 132 -0.333779 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.441651D-02 + MO Center= -6.7D-01, -1.5D+00, -6.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.440175 5 Li s 129 -0.431590 7 Li py + 71 0.428820 5 Li py 131 -0.428502 7 Li s + 17 0.284163 1 Li pz 15 -0.281373 1 Li px + 53 0.222011 4 H s 33 -0.218929 2 H s + 99 -0.190660 6 Li px 101 0.191180 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.177348D-02 + MO Center= 5.8D-01, -5.6D-01, 5.8D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.590494 6 Li s 14 2.410783 1 Li s + 43 0.602113 3 H s 100 -0.597062 6 Li py + 150 -0.591909 8 H s 104 -0.474852 6 Li py + 15 0.445382 1 Li px 17 0.436247 1 Li pz + 103 0.405732 6 Li px 105 0.397597 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.234380D-02 + MO Center= -1.1D-01, -2.6D-01, -1.0D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.615527 1 Li s 98 -0.546490 6 Li s + 33 -0.471639 2 H s 53 -0.471292 4 H s + 131 0.406295 7 Li s 73 0.400621 5 Li s + 102 -0.360761 6 Li s 128 0.354017 7 Li px + 72 0.352197 5 Li pz 12 -0.295146 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.862166D-02 + MO Center= -5.6D-01, -1.1D-01, -5.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.885251 6 Li s 127 0.814999 7 Li s + 69 0.800605 5 Li s 33 -0.779651 2 H s + 53 -0.761255 4 H s 16 0.561813 1 Li py + 131 -0.552400 7 Li s 73 -0.547774 5 Li s + 12 0.541247 1 Li py 104 -0.516342 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.551623D-02 + MO Center= 7.5D-01, -9.4D-01, 7.1D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.414250 2 H s 53 -1.419908 4 H s + 101 -0.772005 6 Li pz 99 0.759990 6 Li px + 105 -0.604466 6 Li pz 103 0.585243 6 Li px + 72 0.533152 5 Li pz 128 -0.521457 7 Li px + 69 0.462911 5 Li s 127 -0.451996 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.127891D-02 + MO Center= -9.8D-01, -1.7D+00, -9.5D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.231770 1 Li s 102 -6.328264 6 Li s + 73 -1.704544 5 Li s 131 -1.702943 7 Li s + 103 0.934138 6 Li px 105 0.917761 6 Li pz + 16 0.811830 1 Li py 98 0.810106 6 Li s + 10 -0.728334 1 Li s 15 0.679121 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.977216D-02 + MO Center= -1.2D+00, -4.6D-02, -1.2D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.576844 1 Li s 131 -4.881400 7 Li s + 73 -4.821405 5 Li s 102 2.283634 6 Li s + 76 -0.919657 5 Li pz 132 -0.916363 7 Li px + 43 -0.911056 3 H s 104 0.848173 6 Li py + 150 0.818662 8 H s 33 -0.801095 2 H s + + Vector 21 Occ=0.000000D+00 E=-6.642663D-02 + MO Center= 7.3D-01, -1.6D+00, 7.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.970936 6 Li s 98 -1.072757 6 Li s + 150 0.792171 8 H s 73 -0.787926 5 Li s + 43 -0.671308 3 H s 131 -0.640141 7 Li s + 13 0.633439 1 Li pz 11 0.619225 1 Li px + 76 -0.609253 5 Li pz 132 -0.589990 7 Li px + + Vector 22 Occ=0.000000D+00 E=-6.536389D-02 + MO Center= -2.6D+00, 7.6D-01, -2.6D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.372591 5 Li s 131 -2.339680 7 Li s + 69 -1.404241 5 Li s 127 1.381776 7 Li s + 74 -0.822577 5 Li px 134 0.794134 7 Li pz + 33 -0.360719 2 H s 53 0.361516 4 H s + 72 -0.319998 5 Li pz 128 0.313138 7 Li px + + Vector 23 Occ=0.000000D+00 E=-6.323962D-02 + MO Center= 1.4D-01, 7.6D-01, 2.1D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.440616 5 Li s 131 -1.289305 7 Li s + 105 1.271107 6 Li pz 103 -1.247854 6 Li px + 15 1.061344 1 Li px 17 -1.060953 1 Li pz + 76 1.065569 5 Li pz 132 -1.051782 7 Li px + 11 0.789724 1 Li px 13 -0.793500 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.989913D-02 + MO Center= -9.9D-01, 6.8D-01, -1.0D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.252156 1 Li s 73 -6.603864 5 Li s + 131 -6.615474 7 Li s 10 3.722290 1 Li s + 102 1.971085 6 Li s 76 -1.808961 5 Li pz + 132 -1.811454 7 Li px 134 1.532446 7 Li pz + 74 1.516146 5 Li px 69 -1.386487 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.729394D-02 + MO Center= -7.0D-01, -1.7D+00, -7.0D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -8.740470 5 Li s 102 8.733713 6 Li s + 131 -8.762930 7 Li s 14 8.588366 1 Li s + 15 -2.322280 1 Li px 17 -2.271429 1 Li pz + 16 1.980400 1 Li py 134 1.745374 7 Li pz + 74 1.727683 5 Li px 76 -1.193652 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.481596D-02 + MO Center= 6.9D-01, -6.3D-01, 7.0D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 20.543304 6 Li s 14 -13.995991 1 Li s + 103 -3.883762 6 Li px 105 -3.852749 6 Li pz + 10 -3.319251 1 Li s 15 -3.217342 1 Li px + 131 -3.214338 7 Li s 17 -3.065146 1 Li pz + 73 -3.078528 5 Li s 98 2.621492 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.330359D-02 + MO Center= -1.1D+00, -3.3D+00, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.878173 5 Li s 131 -5.697099 7 Li s + 17 5.127841 1 Li pz 15 -4.977454 1 Li px + 103 1.538620 6 Li px 105 -1.483008 6 Li pz + 74 -0.940443 5 Li px 134 0.912646 7 Li pz + 72 -0.707118 5 Li pz 128 0.706829 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.943365D-02 + MO Center= -9.9D-02, -1.4D+00, -1.0D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.215990 5 Li s 131 4.181825 7 Li s + 17 -4.154732 1 Li pz 15 4.021672 1 Li px + 133 -1.698872 7 Li py 75 1.673315 5 Li py + 103 -0.916865 6 Li px 105 0.871177 6 Li pz + 76 0.832619 5 Li pz 132 -0.809800 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.728997D-02 + MO Center= -3.1D-01, -1.1D+00, -3.2D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.383731 6 Li s 73 -5.580066 5 Li s + 131 -5.397376 7 Li s 14 3.683783 1 Li s + 132 -1.919310 7 Li px 76 -1.908619 5 Li pz + 16 1.342785 1 Li py 98 1.308039 6 Li s + 103 -1.202392 6 Li px 105 -1.170118 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.381491D-02 + MO Center= -5.8D-01, -2.2D+00, -5.9D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.359881 1 Li s 102 -13.233186 6 Li s + 73 -7.232457 5 Li s 131 -7.177689 7 Li s + 16 5.359066 1 Li py 15 3.573289 1 Li px + 17 3.544025 1 Li pz 103 2.187867 6 Li px + 105 2.157756 6 Li pz 10 1.874478 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.717060D-02 + MO Center= -6.7D-01, -1.4D+00, -6.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 39.275784 5 Li s 131 -39.169480 7 Li s + 17 15.888482 1 Li pz 15 -15.678050 1 Li px + 134 6.014878 7 Li pz 74 -5.941709 5 Li px + 75 -5.024431 5 Li py 133 4.963029 7 Li py + 76 4.298513 5 Li pz 132 -4.223967 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.648591D-02 + MO Center= 1.2D-01, -1.7D+00, 1.2D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.189084 6 Li s 131 -5.747328 7 Li s + 73 -5.684915 5 Li s 132 -2.768653 7 Li px + 76 -2.750938 5 Li pz 104 2.582745 6 Li py + 10 1.970948 1 Li s 98 -1.608437 6 Li s + 105 -1.412888 6 Li pz 103 -1.395709 6 Li px + + Vector 33 Occ=0.000000D+00 E=-3.256016D-02 + MO Center= 1.8D+00, -1.8D+00, 1.9D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.435903 5 Li s 131 -5.681475 7 Li s + 103 -4.140707 6 Li px 105 4.058050 6 Li pz + 134 -1.802082 7 Li pz 76 1.699847 5 Li pz + 132 -1.661990 7 Li px 74 1.628639 5 Li px + 14 -1.287587 1 Li s 33 1.181084 2 H s + + Vector 34 Occ=0.000000D+00 E=-3.144760D-02 + MO Center= -9.0D-01, -1.4D+00, -9.6D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 70.832207 1 Li s 131 -28.899335 7 Li s + 73 -28.497336 5 Li s 102 -12.069304 6 Li s + 16 7.843529 1 Li py 134 5.918643 7 Li pz + 74 5.859563 5 Li px 76 -4.067696 5 Li pz + 132 -4.060485 7 Li px 17 2.642802 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.754421D-02 + MO Center= -5.0D-01, -9.3D-01, -4.8D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.671433 1 Li s 102 -44.740196 6 Li s + 15 8.207951 1 Li px 17 8.060898 1 Li pz + 103 7.831995 6 Li px 105 7.706930 6 Li pz + 10 1.955594 1 Li s 73 -1.950634 5 Li s + 150 1.869698 8 H s 43 -1.852367 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.711093D-02 + MO Center= -1.5D+00, 4.3D-01, -1.5D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.144363 5 Li s 131 -31.180265 7 Li s + 17 8.777565 1 Li pz 15 -8.465869 1 Li px + 76 6.552601 5 Li pz 132 -6.541432 7 Li px + 134 3.535858 7 Li pz 75 -3.512319 5 Li py + 133 3.478136 7 Li py 74 -3.427402 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.377700D-02 + MO Center= 6.6D-01, 9.1D-02, 6.5D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.494233 1 Li s 102 6.786879 6 Li s + 131 -6.094199 7 Li s 73 -5.864971 5 Li s + 14 4.909818 1 Li s 98 -4.723847 6 Li s + 127 -4.068927 7 Li s 69 -4.043873 5 Li s + 12 2.243291 1 Li py 16 2.188988 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.230349D-02 + MO Center= -9.6D-01, -4.5D-01, -9.8D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.836997 1 Li s 73 -21.339918 5 Li s + 131 -20.441864 7 Li s 102 19.584754 6 Li s + 10 -4.963770 1 Li s 76 -4.783341 5 Li pz + 132 -4.580674 7 Li px 16 4.177980 1 Li py + 103 -3.740565 6 Li px 105 -3.729822 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.973331D-02 + MO Center= 9.7D-01, -7.9D-01, 9.5D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.590897 1 Li s 98 -5.921602 6 Li s + 102 -4.483513 6 Li s 33 3.571993 2 H s + 53 3.553260 4 H s 99 2.412612 6 Li px + 101 2.379440 6 Li pz 131 -1.725027 7 Li s + 43 -1.668191 3 H s 73 -1.670698 5 Li s + + Vector 40 Occ=0.000000D+00 E=-1.705518D-02 + MO Center= -5.3D-01, 1.4D+00, -5.3D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -22.453558 7 Li s 73 22.177247 5 Li s + 17 9.705878 1 Li pz 15 -9.496854 1 Li px + 69 -5.962594 5 Li s 127 5.919349 7 Li s + 13 -4.175727 1 Li pz 11 4.129144 1 Li px + 75 -3.757746 5 Li py 133 3.720208 7 Li py + + Vector 41 Occ=0.000000D+00 E=-1.481644D-02 + MO Center= 1.1D+00, 1.2D+00, 1.1D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.290350 1 Li s 102 -21.629449 6 Li s + 73 -9.347950 5 Li s 131 -8.954212 7 Li s + 16 5.132688 1 Li py 98 -3.676145 6 Li s + 103 3.694483 6 Li px 105 3.666208 6 Li pz + 74 3.026914 5 Li px 134 2.973369 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.863131D-03 + MO Center= -3.5D-01, -1.9D+00, -3.6D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.548895 5 Li s 131 -20.467805 7 Li s + 17 10.479910 1 Li pz 15 -10.219590 1 Li px + 133 3.208426 7 Li py 75 -3.184985 5 Li py + 134 2.443654 7 Li pz 74 -2.408119 5 Li px + 13 -1.765200 1 Li pz 33 -1.740281 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.879834D-03 + MO Center= -3.0D-01, -3.6D-01, -2.8D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.812571 1 Li s 102 -6.557829 6 Li s + 69 3.651871 5 Li s 127 3.620441 7 Li s + 10 -2.703758 1 Li s 73 -2.484044 5 Li s + 128 1.892256 7 Li px 72 1.857006 5 Li pz + 15 1.756654 1 Li px 131 -1.724780 7 Li s + + Vector 44 Occ=0.000000D+00 E= 8.635894D-03 + MO Center= 4.9D-01, -2.1D+00, 4.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.942784 1 Li s 73 -18.525888 5 Li s + 131 -18.361900 7 Li s 102 12.976870 6 Li s + 98 -8.154386 6 Li s 10 5.359532 1 Li s + 16 4.265074 1 Li py 76 -3.860229 5 Li pz + 132 -3.795834 7 Li px 33 3.389120 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.246608D-02 + MO Center= 1.4D-01, 8.6D-01, 1.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.552041 1 Li s 102 -14.719281 6 Li s + 10 -6.606004 1 Li s 73 -5.943011 5 Li s + 131 -5.888260 7 Li s 98 4.451419 6 Li s + 103 2.963597 6 Li px 105 2.951172 6 Li pz + 69 2.844333 5 Li s 127 2.803216 7 Li s + + Vector 46 Occ=0.000000D+00 E= 1.313546D-02 + MO Center= -1.0D+00, -1.9D+00, -1.0D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.419893 1 Li pz 17 1.383804 1 Li pz + 11 1.357636 1 Li px 15 -1.324217 1 Li px + 103 1.078307 6 Li px 105 -1.080053 6 Li pz + 72 -1.008714 5 Li pz 128 1.012289 7 Li px + 127 0.971575 7 Li s 69 -0.887125 5 Li s + + Vector 47 Occ=0.000000D+00 E= 2.066333D-02 + MO Center= -1.3D+00, -7.9D-01, -1.2D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.814388 1 Li s 73 -10.380144 5 Li s + 131 -8.751090 7 Li s 102 -7.008900 6 Li s + 16 4.243790 1 Li py 10 -4.214783 1 Li s + 15 3.902057 1 Li px 17 3.448401 1 Li pz + 76 -2.522625 5 Li pz 132 -2.209288 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.112757D-02 + MO Center= -1.1D-01, -1.6D+00, -1.2D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.984172 7 Li s 73 16.038625 5 Li s + 53 6.778192 4 H s 33 -6.674155 2 H s + 17 4.391668 1 Li pz 15 -4.033041 1 Li px + 132 -3.163295 7 Li px 69 -3.113879 5 Li s + 127 3.065312 7 Li s 76 2.925370 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.636403D-02 + MO Center= -3.4D-01, -8.2D-01, -3.3D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -1.897639 6 Li pz 99 1.856033 6 Li px + 103 -1.854393 6 Li px 105 1.847126 6 Li pz + 33 1.633610 2 H s 53 -1.630696 4 H s + 131 -1.411712 7 Li s 73 1.370332 5 Li s + 74 1.372864 5 Li px 134 -1.362163 7 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.800844D-02 + MO Center= -1.0D-01, -1.1D+00, -1.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.806053 6 Li s 14 -21.033834 1 Li s + 98 -8.909634 6 Li s 103 -3.783574 6 Li px + 105 -3.739977 6 Li pz 69 3.708785 5 Li s + 127 3.660128 7 Li s 15 -3.285271 1 Li px + 17 -3.258684 1 Li pz 10 2.237789 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.240012D-02 + MO Center= -3.2D-01, -7.6D-01, -3.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.797618 6 Li s 131 -4.747137 7 Li s + 73 -4.382047 5 Li s 14 4.253848 1 Li s + 98 3.316027 6 Li s 10 -2.826147 1 Li s + 100 1.994626 6 Li py 43 1.841747 3 H s + 53 1.782877 4 H s 33 1.719419 2 H s + + Vector 52 Occ=0.000000D+00 E= 3.855795D-02 + MO Center= -6.3D-01, -5.7D-01, -6.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.222887 5 Li s 131 -29.083716 7 Li s + 17 10.089284 1 Li pz 15 -9.894481 1 Li px + 69 -4.316681 5 Li s 127 4.291944 7 Li s + 76 4.108422 5 Li pz 132 -4.052220 7 Li px + 33 3.992040 2 H s 53 -3.991579 4 H s + + Vector 53 Occ=0.000000D+00 E= 4.108402D-02 + MO Center= -4.2D-01, -2.0D+00, -4.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.477341 1 Li s 102 -14.646876 6 Li s + 131 -13.639937 7 Li s 73 -13.433793 5 Li s + 33 4.860920 2 H s 53 4.855088 4 H s + 98 -3.908148 6 Li s 16 3.700323 1 Li py + 10 -2.810886 1 Li s 17 2.698245 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.222482D-02 + MO Center= -3.9D-01, -1.8D+00, -3.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.367710 1 Li s 131 -12.314364 7 Li s + 73 -12.141425 5 Li s 10 -10.194844 1 Li s + 33 -5.254852 2 H s 53 -5.182390 4 H s + 98 4.541558 6 Li s 127 4.514874 7 Li s + 69 4.466649 5 Li s 102 -4.157254 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.409199D-02 + MO Center= -9.7D-01, -6.5D-01, -9.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.941348 1 Li s 102 -6.005791 6 Li s + 131 5.035198 7 Li s 73 4.827779 5 Li s + 127 -4.129423 7 Li s 14 -4.066855 1 Li s + 69 -4.053696 5 Li s 98 3.901206 6 Li s + 12 3.383712 1 Li py 130 2.173689 7 Li pz + + Vector 56 Occ=0.000000D+00 E= 5.764757D-02 + MO Center= 4.4D-02, -4.5D-01, 9.7D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.472702 5 Li s 131 -12.118404 7 Li s + 69 -4.668957 5 Li s 127 4.508655 7 Li s + 53 4.331842 4 H s 33 -4.258070 2 H s + 17 3.363810 1 Li pz 15 -3.345710 1 Li px + 76 2.648657 5 Li pz 132 -2.574933 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.670476D-02 + MO Center= -4.6D-01, -8.2D-01, -4.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.859167 6 Li s 14 -8.314191 1 Li s + 33 6.557466 2 H s 53 6.537104 4 H s + 10 -5.249005 1 Li s 11 -2.648181 1 Li px + 13 -2.549193 1 Li pz 127 -2.116975 7 Li s + 150 -2.066620 8 H s 69 -2.016763 5 Li s + + Vector 58 Occ=0.000000D+00 E= 7.974643D-02 + MO Center= 3.2D-01, 2.7D+00, 3.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.535012 6 Li s 73 -5.507341 5 Li s + 131 -5.072393 7 Li s 150 -4.919565 8 H s + 43 4.746606 3 H s 14 -3.773098 1 Li s + 33 -3.035275 2 H s 53 -3.015062 4 H s + 42 -2.552367 3 H s 149 2.517075 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.067237D-02 + MO Center= -8.4D-01, -1.2D+00, -8.2D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.062996 7 Li s 73 7.001126 5 Li s + 69 -5.438967 5 Li s 127 5.429815 7 Li s + 13 -4.030773 1 Li pz 11 3.924411 1 Li px + 15 -3.504636 1 Li px 17 3.492503 1 Li pz + 130 -1.847012 7 Li pz 70 1.825953 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.301230D-02 + MO Center= 1.7D-01, -7.3D-01, 1.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.484941 1 Li s 98 -6.884172 6 Li s + 131 -5.175291 7 Li s 10 5.140517 1 Li s + 73 -5.014528 5 Li s 53 2.900425 4 H s + 33 2.869098 2 H s 69 -2.844491 5 Li s + 127 -2.730645 7 Li s 102 -2.316205 6 Li s + + Vector 61 Occ=0.000000D+00 E= 1.138934D-01 + MO Center= -7.3D-01, -6.1D-01, -6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.684068 7 Li s 73 1.624956 5 Li s + 52 0.854147 4 H s 32 -0.835501 2 H s + 33 0.673449 2 H s 13 -0.651393 1 Li pz + 11 0.632002 1 Li px 53 -0.623357 4 H s + 17 0.587500 1 Li pz 15 -0.570511 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.196473D-01 + MO Center= -1.7D-01, -1.0D+00, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.004781 1 Li s 102 -2.893939 6 Li s + 53 2.454805 4 H s 33 2.233364 2 H s + 69 -1.313929 5 Li s 127 -1.314077 7 Li s + 94 -0.995387 6 Li s 73 -0.857416 5 Li s + 15 0.847304 1 Li px 131 -0.807768 7 Li s + + Vector 63 Occ=0.000000D+00 E= 1.251729D-01 + MO Center= -3.0D-02, -1.0D+00, -2.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.056573 2 H s 53 -4.895035 4 H s + 13 -1.523591 1 Li pz 11 1.470968 1 Li px + 52 0.946495 4 H s 32 -0.931238 2 H s + 7 -0.616499 1 Li px 9 0.617813 1 Li pz + 113 -0.575277 6 Li dxy 123 -0.574868 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.452858D-01 + MO Center= -6.0D-01, -9.3D-01, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.271324 1 Li s 69 -1.439211 5 Li s + 127 -1.424244 7 Li s 14 -1.406661 1 Li s + 53 1.413249 4 H s 33 1.378933 2 H s + 98 -1.326816 6 Li s 73 0.831317 5 Li s + 6 -0.815711 1 Li s 131 0.803507 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.598382D-01 + MO Center= -7.4D-01, -6.2D-01, -7.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.893608 5 Li s 131 -3.832267 7 Li s + 33 -2.787102 2 H s 53 2.744876 4 H s + 17 1.755975 1 Li pz 15 -1.728958 1 Li px + 85 -0.888338 5 Li dxz 143 0.882084 7 Li dxz + 69 -0.754032 5 Li s 127 0.747798 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.704962D-01 + MO Center= -5.5D-01, -7.4D-01, -5.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.547043 1 Li s 98 -4.093249 6 Li s + 33 2.712684 2 H s 53 2.663955 4 H s + 69 -2.031863 5 Li s 127 -2.038632 7 Li s + 14 1.630551 1 Li s 12 1.433998 1 Li py + 84 1.130889 5 Li dxy 145 1.119023 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.721867D-01 + MO Center= 1.4D-01, -9.2D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.188321 7 Li s 73 1.153671 5 Li s + 116 -0.937113 6 Li dyz 113 0.918758 6 Li dxy + 142 0.833817 7 Li dxy 87 -0.821661 5 Li dyz + 145 0.662104 7 Li dyz 84 -0.657411 5 Li dxy + 17 0.631059 1 Li pz 11 0.625667 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.982816D-01 + MO Center= 7.7D-02, -8.7D-01, 7.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.894160 6 Li s 10 3.793648 1 Li s + 98 -3.382681 6 Li s 33 2.231123 2 H s + 53 2.198379 4 H s 73 -1.930914 5 Li s + 131 -1.891069 7 Li s 69 -1.335157 5 Li s + 127 -1.330348 7 Li s 11 0.877130 1 Li px + + Vector 69 Occ=0.000000D+00 E= 2.098784D-01 + MO Center= -1.3D-02, -1.2D+00, -1.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.976472 1 Li s 33 3.699004 2 H s + 53 3.661391 4 H s 69 -3.002997 5 Li s + 127 -3.008863 7 Li s 102 -2.605362 6 Li s + 73 -2.396894 5 Li s 131 -2.363496 7 Li s + 10 1.758957 1 Li s 114 1.466020 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.205492D-01 + MO Center= 2.3D-01, -1.0D+00, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.346896 6 Li s 14 5.215802 1 Li s + 53 2.411347 4 H s 131 -2.361565 7 Li s + 33 2.347574 2 H s 73 -2.255338 5 Li s + 10 -1.804015 1 Li s 69 1.603693 5 Li s + 127 1.547277 7 Li s 101 1.507366 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.225499D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.387356 2 H s 53 -2.258088 4 H s + 73 -2.267930 5 Li s 131 2.117902 7 Li s + 15 1.540033 1 Li px 17 -1.531408 1 Li pz + 127 1.264640 7 Li s 69 -1.202286 5 Li s + 84 -0.945065 5 Li dxy 145 0.948700 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.436018D-01 + MO Center= -1.6D-01, -1.2D+00, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.263373 2 H s 53 -3.198200 4 H s + 73 -2.521105 5 Li s 131 2.508231 7 Li s + 32 1.974255 2 H s 52 -1.959683 4 H s + 69 1.909858 5 Li s 127 -1.906672 7 Li s + 9 -1.232625 1 Li pz 7 1.173446 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.485572D-01 + MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.672506 6 Li s 53 -4.201926 4 H s + 33 -4.178961 2 H s 14 -3.397432 1 Li s + 6 1.937184 1 Li s 102 1.317586 6 Li s + 99 -1.255588 6 Li px 101 -1.233304 6 Li pz + 113 -1.071787 6 Li dxy 116 -1.063611 6 Li dyz + + Vector 74 Occ=0.000000D+00 E= 2.634673D-01 + MO Center= -8.1D-01, -1.2D+00, -7.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.387081 1 Li dzz 24 1.378757 1 Li dxx + 52 -1.372768 4 H s 32 1.307582 2 H s + 127 0.767053 7 Li s 69 -0.737691 5 Li s + 33 -0.733908 2 H s 53 0.733948 4 H s + 128 0.566770 7 Li px 72 -0.558283 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.785933D-01 + MO Center= -5.1D-01, -8.3D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.726888 1 Li s 102 -4.918826 6 Li s + 10 2.945952 1 Li s 33 -2.801609 2 H s + 53 -2.743935 4 H s 131 -1.926562 7 Li s + 73 -1.901949 5 Li s 98 1.425380 6 Li s + 12 1.157996 1 Li py 25 1.034706 1 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.873186D-01 + MO Center= 3.0D-01, -9.1D-01, 2.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.442093 1 Li s 73 -4.953438 5 Li s + 131 -4.880477 7 Li s 94 -4.421874 6 Li s + 33 4.279535 2 H s 53 4.238795 4 H s + 32 4.059052 2 H s 52 3.963050 4 H s + 95 3.046229 6 Li px 97 2.969348 6 Li pz + + Vector 77 Occ=0.000000D+00 E= 3.096834D-01 + MO Center= 5.3D-02, -1.2D+00, 3.3D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.307204 1 Li s 102 -8.957518 6 Li s + 10 -6.608371 1 Li s 6 -3.809700 1 Li s + 94 3.796483 6 Li s 98 3.579751 6 Li s + 7 -3.295582 1 Li px 9 -3.226339 1 Li pz + 97 -2.956626 6 Li pz 95 -2.922436 6 Li px + + Vector 78 Occ=0.000000D+00 E= 3.153023D-01 + MO Center= -1.7D-01, -1.1D+00, -1.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.837691 7 Li s 73 7.790490 5 Li s + 53 5.664077 4 H s 33 -5.612504 2 H s + 52 5.070253 4 H s 32 -5.041230 2 H s + 68 -3.154794 5 Li pz 124 3.127569 7 Li px + 65 -3.105273 5 Li s 123 3.106290 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.410920D-01 + MO Center= 3.4D-02, -4.7D-01, 2.1D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.873365 6 Li s 10 -3.053980 1 Li s + 73 -3.040913 5 Li s 26 3.020619 1 Li dxz + 131 -3.006050 7 Li s 65 2.952508 5 Li s + 123 2.939554 7 Li s 94 -2.398802 6 Li s + 127 2.304699 7 Li s 69 2.286753 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.541104D-01 + MO Center= 5.3D-02, 1.7D+00, 7.5D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.110740 1 Li s 73 -3.636407 5 Li s + 131 -3.543335 7 Li s 102 -3.446698 6 Li s + 6 -2.932431 1 Li s 10 -2.078777 1 Li s + 98 1.885680 6 Li s 127 1.626298 7 Li s + 33 -1.596483 2 H s 69 1.594577 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.608541D-01 + MO Center= -4.8D-01, -4.2D-01, -5.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.166510 7 Li s 73 9.114176 5 Li s + 9 -3.496612 1 Li pz 7 3.405179 1 Li px + 17 2.828509 1 Li pz 15 -2.755882 1 Li px + 65 -2.503268 5 Li s 123 2.463175 7 Li s + 66 2.388729 5 Li px 126 -2.375886 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.654645D-01 + MO Center= -4.4D-01, 1.4D-01, -2.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.338054 1 Li s 10 -2.300371 1 Li s + 6 -1.968010 1 Li s 102 -1.825462 6 Li s + 123 -1.765173 7 Li s 65 -1.668361 5 Li s + 98 1.563723 6 Li s 27 1.156278 1 Li dyy + 144 0.923944 7 Li dyy 33 -0.890493 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.694925D-01 + MO Center= -7.2D-01, -1.1D+00, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.488979 7 Li s 69 -1.347202 5 Li s + 73 -1.343003 5 Li s 127 1.278176 7 Li s + 13 -1.179933 1 Li pz 11 1.164026 1 Li px + 25 0.913320 1 Li dxy 28 -0.907369 1 Li dyz + 70 0.780911 5 Li px 130 -0.762293 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.817143D-01 + MO Center= 5.4D-01, -7.6D-01, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.545639 1 Li s 102 -3.954760 6 Li s + 131 -2.713196 7 Li s 73 -2.654768 5 Li s + 52 1.816483 4 H s 32 1.241555 2 H s + 68 -1.112427 5 Li pz 98 -1.033073 6 Li s + 16 1.012776 1 Li py 66 -0.923774 5 Li px + + Vector 85 Occ=0.000000D+00 E= 3.818874D-01 + MO Center= -4.5D-01, -9.9D-01, 8.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.324777 1 Li s 102 -1.801795 6 Li s + 73 -1.364478 5 Li s 32 1.303317 2 H s + 131 -1.060585 7 Li s 95 0.761386 6 Li px + 126 -0.744145 7 Li pz 124 -0.705405 7 Li px + 53 0.660462 4 H s 31 -0.646175 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.899128D-01 + MO Center= -5.1D-01, -3.4D-02, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.369337 7 Li s 73 3.305226 5 Li s + 7 -1.655474 1 Li px 9 1.654137 1 Li pz + 65 -1.612391 5 Li s 123 1.589727 7 Li s + 83 1.459675 5 Li dxx 146 -1.457583 7 Li dzz + 66 -1.250690 5 Li px 126 1.246388 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.939458D-01 + MO Center= -3.3D-01, -1.4D+00, -3.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.704472 1 Li s 73 -3.979104 5 Li s + 131 -3.950974 7 Li s 94 -2.727100 6 Li s + 33 -2.271768 2 H s 53 -2.273846 4 H s + 112 2.221517 6 Li dxx 117 2.220065 6 Li dzz + 115 1.942566 6 Li dyy 7 -1.685415 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.021824D-01 + MO Center= -3.4D-01, -5.1D-01, -3.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.739753 2 H s 53 2.701355 4 H s + 98 -2.108749 6 Li s 14 1.145813 1 Li s + 94 -1.068451 6 Li s 125 1.006656 7 Li py + 67 0.994150 5 Li py 26 0.957930 1 Li dxz + 95 0.789982 6 Li px 97 0.773908 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.073585D-01 + MO Center= 2.5D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.436482 1 Li s 102 -4.297571 6 Li s + 96 1.338761 6 Li py 131 -1.006204 7 Li s + 65 -0.995880 5 Li s 73 -0.998391 5 Li s + 123 -0.986625 7 Li s 8 -0.971384 1 Li py + 10 -0.962123 1 Li s 92 -0.962701 6 Li py + + Vector 90 Occ=0.000000D+00 E= 4.192909D-01 + MO Center= -8.5D-01, -9.9D-01, -8.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.726603 1 Li pz 7 2.686253 1 Li px + 33 -2.486423 2 H s 53 2.496219 4 H s + 73 -2.043798 5 Li s 131 2.037009 7 Li s + 13 1.830385 1 Li pz 146 1.833849 7 Li dzz + 11 -1.807200 1 Li px 83 -1.810650 5 Li dxx + + Vector 91 Occ=0.000000D+00 E= 4.304061D-01 + MO Center= -6.7D-02, -1.3D+00, -6.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.065175 1 Li s 26 -4.495883 1 Li dxz + 7 -3.502457 1 Li px 9 -3.394949 1 Li pz + 95 -3.238993 6 Li px 97 -3.150219 6 Li pz + 114 2.863817 6 Li dxz 112 2.528310 6 Li dxx + 117 2.465919 6 Li dzz 6 -2.356311 1 Li s + + Vector 92 Occ=0.000000D+00 E= 4.486132D-01 + MO Center= -6.6D-01, -1.7D+00, -6.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.429834 1 Li s 131 -3.119628 7 Li s + 32 -3.040251 2 H s 73 -3.052280 5 Li s + 102 -3.012769 6 Li s 52 -2.824803 4 H s + 6 -1.924862 1 Li s 8 -1.803854 1 Li py + 68 1.358183 5 Li pz 9 1.290240 1 Li pz + + Vector 93 Occ=0.000000D+00 E= 4.509172D-01 + MO Center= 1.1D-02, -1.1D+00, -2.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.288919 4 H s 32 4.218062 2 H s + 9 -3.786930 1 Li pz 7 3.717085 1 Li px + 97 -2.392326 6 Li pz 95 2.333655 6 Li px + 69 1.757515 5 Li s 127 -1.745703 7 Li s + 28 -1.722946 1 Li dyz 13 1.683669 1 Li pz + + Vector 94 Occ=0.000000D+00 E= 4.614495D-01 + MO Center= -5.0D-01, -1.2D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.459675 4 H s 32 4.344725 2 H s + 98 -2.000522 6 Li s 68 -1.940609 5 Li pz + 124 -1.932671 7 Li px 33 1.878027 2 H s + 53 1.866587 4 H s 97 1.715133 6 Li pz + 88 -1.672219 5 Li dzz 95 1.668150 6 Li px + + Vector 95 Occ=0.000000D+00 E= 4.685341D-01 + MO Center= 4.5D-01, 3.2D+00, 4.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.861995 7 Li s 73 1.830130 5 Li s + 127 1.389012 7 Li s 69 -1.357484 5 Li s + 9 -1.148891 1 Li pz 32 1.151139 2 H s + 52 -1.140145 4 H s 7 1.134155 1 Li px + 128 0.538577 7 Li px 72 -0.528549 5 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.767750D-01 + MO Center= -4.0D-01, -1.5D-01, -3.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.677461 1 Li dzz 24 3.647600 1 Li dxx + 6 -2.508046 1 Li s 10 -2.351697 1 Li s + 27 2.246158 1 Li dyy 98 2.015757 6 Li s + 8 1.767430 1 Li py 95 1.718798 6 Li px + 97 1.720291 6 Li pz 9 1.611249 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 4.949419D-01 + MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.609030 2 H s 52 -4.569204 4 H s + 124 -2.133106 7 Li px 68 2.120206 5 Li pz + 141 -1.873137 7 Li dxx 88 1.859215 5 Li dzz + 53 1.497297 4 H s 33 -1.435261 2 H s + 73 -1.334012 5 Li s 131 1.325504 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.103372D-01 + MO Center= 1.8D-01, 1.4D+00, 2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.849901 6 Li s 33 -2.891329 2 H s + 53 -2.881380 4 H s 102 -2.815787 6 Li s + 29 -2.386209 1 Li dzz 24 -2.354354 1 Li dxx + 32 1.887502 2 H s 8 -1.852765 1 Li py + 52 1.818670 4 H s 73 1.537521 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.267825D-01 + MO Center= 4.6D-01, 3.0D+00, 4.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.171419 6 Li s 14 -4.867230 1 Li s + 42 -3.683635 3 H s 149 3.448677 8 H s + 43 3.278127 3 H s 150 -3.248082 8 H s + 10 1.407666 1 Li s 73 -1.196095 5 Li s + 103 -1.148987 6 Li px 105 -1.136914 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.533041D-01 + MO Center= -6.9D-02, -3.7D-01, -6.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.335033 6 Li s 26 2.643091 1 Li dxz + 10 -2.615725 1 Li s 33 -2.607179 2 H s + 53 -2.598099 4 H s 14 -2.583532 1 Li s + 95 2.579468 6 Li px 97 2.529909 6 Li pz + 98 2.539513 6 Li s 123 -2.040196 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.837271D-01 + MO Center= 5.9D-02, -1.1D+00, 3.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.070508 6 Li s 14 3.598729 1 Li s + 131 -2.977547 7 Li s 73 -2.935783 5 Li s + 102 2.709449 6 Li s 53 2.695951 4 H s + 98 -2.692114 6 Li s 33 2.647117 2 H s + 6 2.264369 1 Li s 52 -2.170212 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.900544D-01 + MO Center= -4.9D-01, -1.3D+00, -4.8D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.072498 1 Li pz 7 3.007317 1 Li px + 73 -2.487026 5 Li s 131 2.425540 7 Li s + 33 2.213177 2 H s 53 -2.180794 4 H s + 65 -2.170839 5 Li s 123 2.146235 7 Li s + 32 -2.059691 2 H s 52 1.986572 4 H s + + Vector 103 Occ=0.000000D+00 E= 7.148853D-01 + MO Center= 1.9D-01, -1.1D+00, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.050158 4 H s 32 3.033180 2 H s + 73 1.193374 5 Li s 127 1.194609 7 Li s + 69 -1.186945 5 Li s 131 -1.183552 7 Li s + 65 1.070100 5 Li s 123 -1.066023 7 Li s + 97 -0.934536 6 Li pz 95 0.900429 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.325488D-01 + MO Center= 9.6D-02, -1.1D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.410246 6 Li s 32 -2.096618 2 H s + 52 -2.045079 4 H s 14 1.412916 1 Li s + 123 1.203133 7 Li s 95 -1.192800 6 Li px + 65 1.181945 5 Li s 97 -1.166383 6 Li pz + 98 -1.118880 6 Li s 68 0.921418 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.804810D-01 + MO Center= -6.1D-02, -1.3D+00, -7.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.486147 2 H s 52 -2.456890 4 H s + 9 -2.034292 1 Li pz 7 2.008651 1 Li px + 24 1.131672 1 Li dxx 29 -1.117528 1 Li dzz + 25 0.880715 1 Li dxy 28 -0.881836 1 Li dyz + 95 0.866023 6 Li px 97 -0.864031 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.108129D-01 + MO Center= -2.1D-02, -1.2D+00, -3.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.052446 2 H s 52 -2.046419 4 H s + 9 -1.209634 1 Li pz 7 1.185050 1 Li px + 69 0.960493 5 Li s 127 -0.958879 7 Li s + 65 0.890852 5 Li s 123 -0.885185 7 Li s + 24 0.877896 1 Li dxx 29 -0.877512 1 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.126183D-01 + MO Center= 4.9D-01, 2.8D+00, 4.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.336214 6 Li s 14 1.255430 1 Li s + 6 -1.029968 1 Li s 94 0.812994 6 Li s + 148 0.680869 8 H s 41 0.659293 3 H s + 7 -0.615136 1 Li px 9 -0.596528 1 Li pz + 149 -0.592149 8 H s 47 -0.589162 3 H px + + Vector 108 Occ=0.000000D+00 E= 8.328837D-01 + MO Center= 1.8D-01, 8.8D-01, 1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.527750 2 H s 6 1.517498 1 Li s + 52 -1.518167 4 H s 33 1.050149 2 H s + 53 1.042889 4 H s 65 0.947104 5 Li s + 123 0.940796 7 Li s 14 -0.704124 1 Li s + 155 0.630284 8 H py 27 -0.622452 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.371024D-01 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849082 3 H px 49 -0.850587 3 H pz + 154 -0.839447 8 H px 156 0.840367 8 H pz + 131 -0.775597 7 Li s 73 0.764462 5 Li s + 69 -0.266338 5 Li s 127 0.255241 7 Li s + 17 0.182767 1 Li pz 15 -0.181796 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.473952D-01 + MO Center= 3.8D-01, 2.2D+00, 3.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.085911 6 Li s 14 1.272928 1 Li s + 52 1.257676 4 H s 32 1.246211 2 H s + 102 -1.229903 6 Li s 10 -1.024298 1 Li s + 48 -1.005111 3 H py 155 1.000961 8 H py + 33 -0.819922 2 H s 53 -0.816032 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.863221D-01 + MO Center= -1.7D-02, -1.1D+00, -1.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.611311 2 H s 53 1.597955 4 H s + 94 1.457284 6 Li s 32 -1.183304 2 H s + 52 -1.181181 4 H s 6 1.068206 1 Li s + 115 -0.906856 6 Li dyy 123 -0.884066 7 Li s + 65 -0.875311 5 Li s 27 -0.695819 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.120782D+00 + MO Center= -8.0D-01, -4.5D-01, -7.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.045128 7 Li dyz 78 1.011944 5 Li dxy + 79 0.703331 5 Li dxz 137 -0.682306 7 Li dxz + 145 0.498223 7 Li dyz 84 -0.478537 5 Li dxy + 85 -0.372003 5 Li dxz 143 0.361716 7 Li dxz + 140 0.341759 7 Li dzz 77 -0.333594 5 Li dxx + + Vector 113 Occ=0.000000D+00 E= 1.126287D+00 + MO Center= -7.1D-01, -5.2D-01, -7.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.697293 1 Li s 6 3.552775 1 Li s + 73 1.389387 5 Li s 131 1.385296 7 Li s + 78 1.353595 5 Li dxy 139 1.330253 7 Li dyz + 27 -1.078002 1 Li dyy 84 -0.804537 5 Li dxy + 145 -0.793983 7 Li dyz 102 0.783863 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.131602D+00 + MO Center= -7.7D-01, -4.8D-01, -6.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.757408 7 Li dxz 79 -0.706482 5 Li dxz + 77 -0.649575 5 Li dxx 140 0.646915 7 Li dzz + 33 -0.504288 2 H s 53 0.488186 4 H s + 138 -0.378864 7 Li dyy 80 0.367421 5 Li dyy + 143 -0.345733 7 Li dxz 127 0.335665 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.143333D+00 + MO Center= 4.5D-02, -8.7D-01, 5.1D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.077707 1 Li s 6 1.058913 1 Li s + 98 -1.049373 6 Li s 107 -0.883474 6 Li dxy + 110 -0.882975 6 Li dyz 14 -0.744908 1 Li s + 32 -0.699112 2 H s 52 -0.696604 4 H s + 137 -0.640598 7 Li dxz 79 -0.633316 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.148298D+00 + MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.625055 1 Li s 10 2.099903 1 Li s + 98 -1.914492 6 Li s 94 -1.612343 6 Li s + 102 1.472071 6 Li s 123 -1.440722 7 Li s + 27 -1.259395 1 Li dyy 65 -1.257231 5 Li s + 33 1.192226 2 H s 53 1.062629 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.153031D+00 + MO Center= 5.0D-01, -9.5D-01, -1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.214679 6 Li s 6 3.042797 1 Li s + 65 -2.220284 5 Li s 98 -1.801553 6 Li s + 53 1.631467 4 H s 123 -1.468101 7 Li s + 115 1.447108 6 Li dyy 33 1.092627 2 H s + 111 0.995354 6 Li dzz 27 -0.863205 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.153456D+00 + MO Center= -4.1D-01, -7.8D-01, 1.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.304752 7 Li s 33 -1.735100 2 H s + 65 -1.701719 5 Li s 53 1.402838 4 H s + 73 0.993937 5 Li s 131 -0.829926 7 Li s + 52 0.792238 4 H s 146 -0.794524 7 Li dzz + 136 0.777640 7 Li dxy 144 -0.762750 7 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.156053D+00 + MO Center= -1.1D-01, -7.9D-01, -9.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.565779 1 Li s 10 2.547326 1 Li s + 94 1.570991 6 Li s 33 -1.189758 2 H s + 53 -1.076314 4 H s 14 -1.023485 1 Li s + 65 -1.007638 5 Li s 27 -0.985696 1 Li dyy + 73 0.921432 5 Li s 123 -0.896901 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.168639D+00 + MO Center= 3.5D-01, -1.0D+00, 3.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.002719 2 H s 53 -2.010440 4 H s + 32 1.573221 2 H s 52 -1.555710 4 H s + 107 1.068496 6 Li dxy 110 -1.070249 6 Li dyz + 131 0.996585 7 Li s 73 -0.984827 5 Li s + 97 -0.846876 6 Li pz 95 0.831882 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.173937D+00 + MO Center= 2.3D-01, -1.0D+00, 2.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.907172 7 Li s 14 1.895029 1 Li s + 65 -1.465785 5 Li s 108 -1.462869 6 Li dxz + 33 1.448469 2 H s 53 1.401324 4 H s + 98 -1.209822 6 Li s 114 1.201486 6 Li dxz + 102 -0.805664 6 Li s 127 -0.796953 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174405D+00 + MO Center= -6.8D-02, -8.0D-01, -2.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.468449 5 Li s 131 1.268211 7 Li s + 73 -1.122084 5 Li s 69 0.999417 5 Li s + 123 -0.937185 7 Li s 107 0.847409 6 Li dxy + 110 -0.835462 6 Li dyz 127 -0.800426 7 Li s + 86 -0.675607 5 Li dyy 144 0.574395 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.188063D+00 + MO Center= -7.2D-01, -5.0D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.261803 5 Li s 123 -2.242194 7 Li s + 73 -1.596948 5 Li s 131 1.597062 7 Li s + 69 1.010727 5 Li s 127 -0.993338 7 Li s + 81 0.850186 5 Li dyz 136 -0.822719 7 Li dxy + 87 -0.794142 5 Li dyz 142 0.768220 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.202957D+00 + MO Center= -5.8D-01, -6.6D-01, -5.9D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.022530 1 Li s 98 1.676935 6 Li s + 33 -1.477000 2 H s 53 -1.467411 4 H s + 6 0.984915 1 Li s 14 -0.750624 1 Li s + 95 -0.751896 6 Li px 136 0.750159 7 Li dxy + 81 0.746273 5 Li dyz 97 -0.735893 6 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.219263D+00 + MO Center= -6.7D-01, -1.5D+00, -6.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.356142 6 Li s 65 -2.732145 5 Li s + 123 -2.694468 7 Li s 115 -1.914957 6 Li dyy + 117 -1.766081 6 Li dzz 112 -1.757014 6 Li dxx + 6 -1.746270 1 Li s 26 -1.537013 1 Li dxz + 98 1.243802 6 Li s 20 1.235837 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.253887D+00 + MO Center= -8.7D-01, -1.6D+00, -8.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.668170 1 Li s 94 -1.622241 6 Li s + 19 -1.394023 1 Li dxy 22 -1.368990 1 Li dyz + 32 0.916391 2 H s 52 0.913334 4 H s + 25 0.858760 1 Li dxy 28 0.842175 1 Li dyz + 14 0.778938 1 Li s 65 -0.737446 5 Li s + + Vector 127 Occ=0.000000D+00 E= 1.291092D+00 + MO Center= -8.8D-01, -1.6D+00, -8.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.845013 7 Li s 65 -2.332635 5 Li s + 7 1.510060 1 Li px 9 -1.477140 1 Li pz + 52 -1.450416 4 H s 32 1.376269 2 H s + 25 1.361583 1 Li dxy 28 -1.349221 1 Li dyz + 131 -1.255452 7 Li s 73 1.077243 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.292759D+00 + MO Center= -7.3D-01, -1.4D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.393172 6 Li s 65 3.135846 5 Li s + 123 2.525078 7 Li s 14 2.242028 1 Li s + 20 -1.239753 1 Li dxz 26 1.204274 1 Li dxz + 88 -1.126209 5 Li dzz 73 -1.068817 5 Li s + 83 -1.056779 5 Li dxx 115 1.062012 6 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.319283D+00 + MO Center= -8.2D-01, -1.5D+00, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.418330 5 Li s 123 -3.431238 7 Li s + 131 1.196718 7 Li s 73 -1.174282 5 Li s + 28 1.144952 1 Li dyz 25 -1.133461 1 Li dxy + 22 -1.056458 1 Li dyz 19 1.045371 1 Li dxy + 86 -0.942689 5 Li dyy 144 0.944646 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.329323D+00 + MO Center= 5.7D-01, 3.5D+00, 5.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.502524 3 H s 148 -6.499866 8 H s + 47 2.844198 3 H px 49 2.841536 3 H pz + 154 2.844607 8 H px 156 2.842084 8 H pz + 102 -1.647621 6 Li s 14 1.137016 1 Li s + 149 -1.069854 8 H s 42 1.059778 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.376241D+00 + MO Center= -2.1D-01, -1.0D+00, -2.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.606715 5 Li s 123 1.566465 7 Li s + 26 -1.135737 1 Li dxz 20 0.920711 1 Li dxz + 82 -0.772902 5 Li dzz 83 -0.773056 5 Li dxx + 135 -0.753987 7 Li dxx 146 -0.754230 7 Li dzz + 98 -0.737986 6 Li s 81 0.718141 5 Li dyz + + Vector 132 Occ=0.000000D+00 E= 1.423717D+00 + MO Center= 3.5D-02, -1.1D+00, 7.3D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.326789 7 Li s 65 5.250094 5 Li s + 146 2.088158 7 Li dzz 83 -2.057111 5 Li dxx + 144 1.944996 7 Li dyy 86 -1.919108 5 Li dyy + 141 1.824491 7 Li dxx 88 -1.805801 5 Li dzz + 135 1.348474 7 Li dxx 82 -1.327792 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.483046D+00 + MO Center= -3.5D-01, -9.3D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.505401 5 Li s 123 11.527755 7 Li s + 94 10.837992 6 Li s 6 9.996902 1 Li s + 88 -4.101189 5 Li dzz 141 -4.103172 7 Li dxx + 83 -3.860116 5 Li dxx 112 -3.869374 6 Li dxx + 117 -3.874038 6 Li dzz 146 -3.867679 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506838D+00 + MO Center= -7.3D-01, -5.0D-01, -6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.412533 7 Li s 65 14.271475 5 Li s + 141 4.969763 7 Li dxx 88 -4.922072 5 Li dzz + 146 4.773789 7 Li dzz 83 -4.724167 5 Li dxx + 144 4.683310 7 Li dyy 86 -4.641431 5 Li dyy + 138 2.528297 7 Li dyy 140 2.531595 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.535138D+00 + MO Center= 5.0D-01, -1.1D+00, 4.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.724654 6 Li s 65 -8.754609 5 Li s + 123 -8.546361 7 Li s 112 -6.689400 6 Li dxx + 117 -6.676467 6 Li dzz 115 -6.065334 6 Li dyy + 109 -3.484354 6 Li dyy 90 -3.299567 6 Li s + 88 3.100803 5 Li dzz 141 3.022917 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.608590D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.044814 1 Li s 24 -7.541536 1 Li dxx + 29 -7.552447 1 Li dzz 27 -6.860576 1 Li dyy + 65 -5.980497 5 Li s 123 -5.936886 7 Li s + 94 -4.807515 6 Li s 21 -3.798245 1 Li dyy + 2 -3.687615 1 Li s 18 -3.414401 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240796D+00 + MO Center= 6.1D-01, 3.6D+00, 6.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.692689 1 Li s 102 -1.716583 6 Li s + 148 1.481996 8 H s 41 1.397499 3 H s + 147 -1.134995 8 H s 40 -1.105492 3 H s + 131 -1.105390 7 Li s 73 -1.096743 5 Li s + 42 -1.072267 3 H s 149 -1.065516 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359236D+00 + MO Center= 5.8D-01, 3.5D+00, 6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.664805 3 H s 148 -3.661722 8 H s + 102 3.347348 6 Li s 42 -2.040962 3 H s + 149 2.036447 8 H s 14 -1.622659 1 Li s + 150 -1.591097 8 H s 43 1.558710 3 H s + 40 -1.088548 3 H s 147 1.085153 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.376139D+00 + MO Center= 1.4D-01, -1.2D+00, 8.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.139370 4 H s 32 3.083813 2 H s + 51 -2.000929 4 H s 31 -1.963505 2 H s + 53 -1.590924 4 H s 33 -1.562282 2 H s + 98 1.224698 6 Li s 50 1.163531 4 H s + 30 1.141437 2 H s 102 -0.740291 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.401555D+00 + MO Center= 1.1D-01, -1.3D+00, 1.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.423113 2 H s 52 -3.350702 4 H s + 31 -2.037330 2 H s 51 1.996789 4 H s + 30 1.178403 2 H s 50 -1.155438 4 H s + 33 -1.110035 2 H s 53 1.095309 4 H s + 95 0.752736 6 Li px 97 -0.748008 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.222493D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.561507 3 H s 148 0.559661 8 H s + 44 0.521798 3 H px 46 0.521261 3 H pz + 151 -0.521047 8 H px 153 -0.520614 8 H pz + 47 -0.388595 3 H px 49 -0.388229 3 H pz + 154 0.388136 8 H px 156 0.387799 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.536812D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595959 8 H px 153 -0.596219 8 H pz + 44 0.586267 3 H px 46 -0.586703 3 H pz + 127 -0.337431 7 Li s 69 0.329469 5 Li s + 154 -0.289095 8 H px 156 0.289151 8 H pz + 47 -0.285924 3 H px 49 0.286175 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562928D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.057555 6 Li s 45 -0.843904 3 H py + 152 -0.835141 8 H py 33 -0.581525 2 H s + 53 -0.583532 4 H s 94 0.442124 6 Li s + 48 0.423168 3 H py 155 0.419224 8 H py + 123 0.347072 7 Li s 65 0.342778 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.720841D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.851646 2 H s 52 -0.852655 4 H s + 35 -0.843503 2 H py 55 0.844729 4 H py + 38 0.549618 2 H py 58 -0.550104 4 H py + 97 -0.298128 6 Li pz 95 0.290542 6 Li px + 68 0.281975 5 Li pz 124 -0.279994 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.746751D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.867854 2 H py 55 0.864159 4 H py + 32 -0.747830 2 H s 52 -0.735396 4 H s + 38 -0.582028 2 H py 58 -0.579216 4 H py + 95 -0.430775 6 Li px 97 -0.422007 6 Li pz + 33 -0.396354 2 H s 68 0.396710 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.832547D+00 + MO Center= 2.4D-01, 4.1D-02, 2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.219499 1 Li s 14 -0.803516 1 Li s + 54 -0.744159 4 H px 36 -0.722735 2 H pz + 10 -0.706457 1 Li s 52 -0.575163 4 H s + 57 0.566244 4 H px 32 -0.547876 2 H s + 39 0.549856 2 H pz 152 -0.481793 8 H py + + Vector 147 Occ=0.000000D+00 E= 3.833064D+00 + MO Center= 5.9D-01, 3.6D+00, 6.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647135 3 H px 46 -0.647619 3 H pz + 151 -0.637148 8 H px 153 0.637658 8 H pz + 47 -0.470027 3 H px 49 0.470468 3 H pz + 154 0.463742 8 H px 156 -0.464096 8 H pz + 73 -0.249971 5 Li s 131 0.249102 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.839446D+00 + MO Center= 4.6D-01, 2.3D+00, 4.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.955518 1 Li s 152 0.775333 8 H py + 45 -0.771273 3 H py 14 -0.706118 1 Li s + 155 -0.569460 8 H py 48 0.566102 3 H py + 52 -0.472821 4 H s 54 -0.460758 4 H px + 32 -0.451464 2 H s 36 -0.445134 2 H pz + + Vector 149 Occ=0.000000D+00 E= 3.852622D+00 + MO Center= 9.0D-02, -1.3D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.131355 2 H s 52 -1.116248 4 H s + 9 -0.924831 1 Li pz 36 0.903991 2 H pz + 7 0.893028 1 Li px 54 -0.881880 4 H px + 39 -0.710724 2 H pz 57 0.693246 4 H px + 13 0.471757 1 Li pz 11 -0.456402 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.961363D+00 + MO Center= 3.2D-01, -1.3D+00, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.283349 6 Li s 65 -0.948065 5 Li s + 56 0.889148 4 H pz 123 -0.784569 7 Li s + 59 -0.779090 4 H pz 34 0.759207 2 H px + 37 -0.666063 2 H px 115 -0.643601 6 Li dyy + 14 0.536714 1 Li s 6 0.530423 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.966100D+00 + MO Center= -5.3D-02, -1.3D+00, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.230717 7 Li s 65 -1.105974 5 Li s + 34 -0.950273 2 H px 37 0.832685 2 H px + 56 0.829966 4 H pz 59 -0.726055 4 H pz + 73 0.346281 5 Li s 131 -0.333997 7 Li s + 144 -0.308817 7 Li dyy 146 -0.303669 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.303481D+00 + MO Center= -2.5D-01, -8.8D-01, -2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.830608 6 Li s 123 2.775473 7 Li s + 65 2.759290 5 Li s 6 -1.685574 1 Li s + 89 -0.879461 6 Li s 118 -0.866961 7 Li s + 60 -0.861587 5 Li s 115 -0.728626 6 Li dyy + 146 -0.709107 7 Li dzz 83 -0.705480 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.338549D+00 + MO Center= -7.7D-01, -4.6D-01, -7.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.394866 5 Li s 123 -3.388703 7 Li s + 60 -1.135036 5 Li s 118 1.133442 7 Li s + 73 1.110359 5 Li s 131 -1.107593 7 Li s + 86 -0.886195 5 Li dyy 144 0.884794 7 Li dyy + 61 0.878852 5 Li s 88 -0.882253 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.384553D+00 + MO Center= 1.0D-02, -1.0D+00, -4.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.266207 6 Li s 65 -1.846279 5 Li s + 123 -1.832466 7 Li s 6 -1.637115 1 Li s + 102 1.112725 6 Li s 89 -1.037754 6 Li s + 14 -1.028426 1 Li s 90 0.920673 6 Li s + 60 0.740006 5 Li s 118 0.736335 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.419189D+00 + MO Center= -3.9D-01, -1.6D+00, -3.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.993096 1 Li s 94 2.282863 6 Li s + 14 1.437766 1 Li s 1 -1.362494 1 Li s + 2 1.068744 1 Li s 24 -1.047029 1 Li dxx + 27 -1.041690 1 Li dyy 29 -1.046374 1 Li dzz + 18 -0.922568 1 Li dxx 23 -0.922858 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.021315D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644430 3 H s 148 -1.645774 8 H s + 102 -1.096270 6 Li s 47 0.943285 3 H px + 49 0.942416 3 H pz 154 0.943381 8 H px + 156 0.942496 8 H pz 44 -0.827050 3 H px + 46 -0.826285 3 H pz 151 -0.827278 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782414D+00 + MO Center= -2.9D+00, -4.4D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586864 7 Li s 119 0.437432 7 Li s + 123 0.076095 7 Li s 73 0.038437 5 Li s + 131 -0.038398 7 Li s 141 -0.034463 7 Li dxx + 146 -0.033495 7 Li dzz 144 -0.032310 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782169D+00 + MO Center= 1.3D+00, -4.2D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586862 5 Li s 61 0.437430 5 Li s + 65 0.076061 5 Li s 73 -0.038665 5 Li s + 131 0.038769 7 Li s 88 -0.034524 5 Li dzz + 83 -0.033446 5 Li dxx 86 -0.032338 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773865D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587260 6 Li s 90 0.435483 6 Li s + 94 0.083994 6 Li s 112 -0.040361 6 Li dxx + 117 -0.040304 6 Li dzz 115 -0.035676 6 Li dyy + 102 -0.029878 6 Li s 73 0.025612 5 Li s + 131 0.025632 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.746900D+00 + MO Center= -9.7D-01, -1.7D+00, -9.7D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587230 1 Li s 2 0.433655 1 Li s + 6 0.095948 1 Li s 14 -0.066157 1 Li s + 24 -0.045606 1 Li dxx 29 -0.045708 1 Li dzz + 10 0.043674 1 Li s 27 -0.041077 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.535611D-01 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246650 3 H s 148 0.246153 8 H s + 42 0.191793 3 H s 149 0.188380 8 H s + 40 0.182138 3 H s 147 0.181974 8 H s + 14 -0.117872 1 Li s 102 0.050602 6 Li s + 10 -0.041935 1 Li s 98 0.041203 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.866404D-01 + MO Center= 6.9D-02, -1.3D+00, 8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.293067 2 H s 52 0.288607 4 H s + 94 0.195160 6 Li s 6 0.180391 1 Li s + 31 0.169544 2 H s 51 0.167260 4 H s + 98 0.118073 6 Li s 123 0.116986 7 Li s + 30 0.115696 2 H s 65 0.115456 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.578475D-01 + MO Center= 8.6D-02, -1.3D+00, 4.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.324714 4 H s 32 0.321787 2 H s + 51 -0.189871 4 H s 31 0.187937 2 H s + 65 -0.162167 5 Li s 123 0.160504 7 Li s + 50 -0.125294 4 H s 30 0.123964 2 H s + 61 0.059278 5 Li s 119 -0.058698 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.596166D-01 + MO Center= -1.3D+00, -8.9D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.433571 7 Li s 65 0.414591 5 Li s + 127 0.404646 7 Li s 69 0.387337 5 Li s + 14 0.308858 1 Li s 102 -0.295229 6 Li s + 98 -0.208051 6 Li s 124 -0.184159 7 Li px + 68 -0.175566 5 Li pz 33 -0.140423 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.554564D-01 + MO Center= -9.6D-01, 1.1D-02, -1.2D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.478690 5 Li s 131 -0.478251 7 Li s + 65 0.436061 5 Li s 123 -0.418789 7 Li s + 69 0.392461 5 Li s 127 -0.376946 7 Li s + 53 -0.206509 4 H s 68 -0.206085 5 Li pz + 33 0.201330 2 H s 124 0.198450 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.458242D-01 + MO Center= 2.0D+00, -1.3D+00, 1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.664256 6 Li s 94 0.332532 6 Li s + 102 0.325898 6 Li s 33 -0.167264 2 H s + 53 -0.166441 4 H s 6 -0.163601 1 Li s + 95 0.157809 6 Li px 97 0.156255 6 Li pz + 131 -0.143764 7 Li s 73 -0.141754 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.282865D-01 + MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.267816 1 Li s 10 0.682264 1 Li s + 102 -0.467089 6 Li s 73 -0.361689 5 Li s + 131 -0.360443 7 Li s 53 -0.312173 4 H s + 33 -0.310608 2 H s 6 0.210527 1 Li s + 98 0.200511 6 Li s 12 -0.134629 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.150231D-01 + MO Center= -6.0D-01, -7.0D-01, -5.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.533410 1 Li s 130 0.273069 7 Li pz + 70 0.270768 5 Li px 100 -0.198898 6 Li py + 73 -0.194131 5 Li s 131 -0.192352 7 Li s + 99 -0.169497 6 Li px 101 -0.166268 6 Li pz + 129 -0.165268 7 Li py 71 -0.161862 5 Li py + + Vector 13 Occ=0.000000D+00 E=-1.066110D-01 + MO Center= -1.5D-01, -4.5D-01, -1.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.872126 5 Li s 131 -1.868690 7 Li s + 17 0.678066 1 Li pz 15 -0.666864 1 Li px + 33 0.592599 2 H s 53 -0.589848 4 H s + 101 -0.334791 6 Li pz 99 0.328921 6 Li px + 76 0.295071 5 Li pz 132 -0.292761 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.950779D-02 + MO Center= -2.4D-01, -1.3D+00, -2.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.432398 7 Li py 71 -0.427552 5 Li py + 53 -0.399843 4 H s 33 0.395713 2 H s + 101 -0.328124 6 Li pz 99 0.323425 6 Li px + 70 0.244641 5 Li px 130 -0.243195 7 Li pz + 123 0.142000 7 Li s 65 -0.139145 5 Li s + + Vector 15 Occ=0.000000D+00 E=-9.666190D-02 + MO Center= 6.8D-01, -4.8D-01, 6.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.051400 6 Li s 14 -1.423996 1 Li s + 43 -0.855381 3 H s 100 0.770865 6 Li py + 150 0.750833 8 H s 103 -0.330017 6 Li px + 105 -0.324307 6 Li pz 98 -0.281693 6 Li s + 104 0.279264 6 Li py 15 -0.274300 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.813361D-02 + MO Center= -1.7D-01, -2.6D-01, -1.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.879752 6 Li s 14 -1.658508 1 Li s + 33 -0.643839 2 H s 53 -0.646471 4 H s + 12 -0.605647 1 Li py 72 0.485419 5 Li pz + 128 0.483823 7 Li px 69 0.476491 5 Li s + 127 0.469161 7 Li s 103 -0.436256 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.467641D-02 + MO Center= 4.8D-01, -1.1D+00, 4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.095402 2 H s 53 -1.095488 4 H s + 131 -0.888594 7 Li s 101 -0.880640 6 Li pz + 99 0.867069 6 Li px 73 0.856031 5 Li s + 130 0.493968 7 Li pz 70 -0.489706 5 Li px + 134 0.356849 7 Li pz 74 -0.350269 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.320865D-02 + MO Center= 3.9D-01, -6.2D-01, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.118705 6 Li s 73 -2.005663 5 Li s + 131 -1.995600 7 Li s 150 1.225016 8 H s + 10 1.189674 1 Li s 43 -1.040272 3 H s + 127 -0.925968 7 Li s 69 -0.914621 5 Li s + 104 0.679323 6 Li py 72 -0.627808 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.860986D-02 + MO Center= 1.2D+00, 9.1D-01, 1.2D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.725825 1 Li s 102 -6.440319 6 Li s + 131 -2.183505 7 Li s 73 -2.141942 5 Li s + 103 0.957511 6 Li px 105 0.951636 6 Li pz + 150 -0.894401 8 H s 10 0.837989 1 Li s + 15 0.712821 1 Li px 17 0.711666 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.538131D-02 + MO Center= -2.9D-01, 1.2D+00, -3.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.404684 6 Li s 73 -5.718981 5 Li s + 131 -5.696323 7 Li s 14 3.834194 1 Li s + 43 -1.734922 3 H s 98 1.464355 6 Li s + 150 1.273957 8 H s 76 -1.170327 5 Li pz + 132 -1.146235 7 Li px 16 1.107933 1 Li py + + Vector 21 Occ=0.000000D+00 E=-6.219911D-02 + MO Center= -7.2D-01, -3.2D+00, -7.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.101819 1 Li s 102 -2.847073 6 Li s + 15 1.262223 1 Li px 17 1.246496 1 Li pz + 10 -1.202255 1 Li s 33 -1.147518 2 H s + 53 -1.144176 4 H s 11 0.614481 1 Li px + 13 0.604151 1 Li pz 98 0.565367 6 Li s + + Vector 22 Occ=0.000000D+00 E=-6.074894D-02 + MO Center= 2.1D-01, 1.4D-01, 2.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.152003 7 Li s 73 3.019487 5 Li s + 132 -1.268508 7 Li px 76 1.237004 5 Li pz + 103 -1.214361 6 Li px 105 1.189186 6 Li pz + 99 -0.909057 6 Li px 101 0.906186 6 Li pz + 17 -0.771211 1 Li pz 128 -0.772524 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.306273D-02 + MO Center= -1.4D+00, -2.1D-01, -1.4D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.792494 6 Li s 73 -2.865738 5 Li s + 131 -2.865012 7 Li s 14 2.631913 1 Li s + 98 1.680441 6 Li s 17 -1.101424 1 Li pz + 15 -1.091775 1 Li px 134 1.057251 7 Li pz + 74 1.051167 5 Li px 16 0.958568 1 Li py + + Vector 24 Occ=0.000000D+00 E=-5.104900D-02 + MO Center= 2.9D+00, -9.7D-01, 2.9D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.948841 1 Li s 102 -12.681458 6 Li s + 10 3.545109 1 Li s 103 2.886543 6 Li px + 105 2.865766 6 Li pz 98 -2.783513 6 Li s + 15 1.824039 1 Li px 17 1.754416 1 Li pz + 150 -1.472737 8 H s 43 1.391118 3 H s + + Vector 25 Occ=0.000000D+00 E=-5.031303D-02 + MO Center= -1.8D+00, 6.3D-01, -1.8D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.827284 5 Li pz 132 -0.826380 7 Li px + 72 0.748079 5 Li pz 128 -0.741267 7 Li px + 69 0.692879 5 Li s 127 -0.680660 7 Li s + 17 -0.649936 1 Li pz 53 -0.620454 4 H s + 15 0.592694 1 Li px 33 0.588402 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.627999D-02 + MO Center= -2.1D+00, -1.7D+00, -2.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.082788 1 Li s 102 -8.831034 6 Li s + 10 3.341585 1 Li s 15 2.029410 1 Li px + 17 1.812759 1 Li pz 73 -1.781314 5 Li s + 131 -1.431718 7 Li s 16 1.355551 1 Li py + 11 1.060856 1 Li px 13 1.027882 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.560568D-02 + MO Center= -1.1D+00, -2.7D+00, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.937568 5 Li s 131 -6.931373 7 Li s + 17 4.030021 1 Li pz 15 -3.888091 1 Li px + 76 0.810034 5 Li pz 132 -0.803591 7 Li px + 134 0.800863 7 Li pz 74 -0.761501 5 Li px + 103 0.721159 6 Li px 105 -0.697711 6 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.140541D-02 + MO Center= 6.4D-01, -1.5D+00, 5.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.608330 1 Li pz 15 2.485489 1 Li px + 103 -1.379236 6 Li px 105 1.319568 6 Li pz + 133 -1.283128 7 Li py 75 1.259195 5 Li py + 73 -1.003650 5 Li s 131 0.999960 7 Li s + 76 0.851535 5 Li pz 132 -0.835125 7 Li px + + Vector 29 Occ=0.000000D+00 E=-3.864412D-02 + MO Center= 1.8D-01, -1.3D+00, 1.6D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.292323 1 Li s 102 -5.750019 6 Li s + 73 -5.095743 5 Li s 131 -5.040273 7 Li s + 16 3.725684 1 Li py 104 1.456833 6 Li py + 75 -1.323587 5 Li py 133 -1.317527 7 Li py + 15 1.275166 1 Li px 17 1.280732 1 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.783276D-02 + MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.672528 1 Li s 73 -9.365533 5 Li s + 131 -9.092688 7 Li s 102 4.275465 6 Li s + 16 4.169844 1 Li py 76 -2.199544 5 Li pz + 132 -2.163911 7 Li px 15 1.277759 1 Li px + 17 1.153939 1 Li pz 103 -0.835209 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.167837D-02 + MO Center= -1.5D-01, -2.1D+00, -1.6D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.668636 5 Li s 131 -38.428600 7 Li s + 17 14.923677 1 Li pz 15 -14.804830 1 Li px + 75 -5.099942 5 Li py 133 5.034850 7 Li py + 134 4.932320 7 Li pz 74 -4.854570 5 Li px + 76 4.753276 5 Li pz 132 -4.638013 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.085044D-02 + MO Center= 3.1D-02, -1.2D+00, 5.7D-03, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.720157 1 Li s 131 -13.737023 7 Li s + 73 -12.799703 5 Li s 132 -4.199120 7 Li px + 76 -4.090676 5 Li pz 17 3.971014 1 Li pz + 15 3.669792 1 Li px 102 -2.894438 6 Li s + 104 2.883789 6 Li py 10 2.560456 1 Li s + + Vector 33 Occ=0.000000D+00 E=-2.627597D-02 + MO Center= -8.6D-01, -8.8D-01, -5.4D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 57.892848 1 Li s 131 -25.233588 7 Li s + 73 -24.896304 5 Li s 102 -6.751531 6 Li s + 16 6.077369 1 Li py 134 5.539264 7 Li pz + 74 5.130912 5 Li px 76 -3.531887 5 Li pz + 132 -3.380818 7 Li px 75 2.521994 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.613765D-02 + MO Center= 1.0D-01, -6.3D-01, -1.8D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -4.033828 6 Li pz 103 3.843433 6 Li px + 74 -3.354731 5 Li px 14 -3.111758 1 Li s + 15 -3.035425 1 Li px 73 3.050200 5 Li s + 17 2.906949 1 Li pz 134 2.793133 7 Li pz + 132 1.317239 7 Li px 69 0.939982 5 Li s + + Vector 35 Occ=0.000000D+00 E=-2.288701D-02 + MO Center= 5.1D-01, -9.1D-01, 5.1D-01, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 51.223034 6 Li s 14 -43.979397 1 Li s + 103 -9.191426 6 Li px 105 -9.038967 6 Li pz + 17 -7.964698 1 Li pz 15 -7.854532 1 Li px + 73 -3.896358 5 Li s 131 -3.502511 7 Li s + 150 -2.072608 8 H s 43 1.876705 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.131893D-02 + MO Center= -1.5D+00, 5.0D-02, -1.6D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.865272 5 Li s 131 -16.436128 7 Li s + 76 5.045544 5 Li pz 132 -4.965114 7 Li px + 33 -2.427119 2 H s 53 2.405733 4 H s + 17 2.386391 1 Li pz 15 -2.300280 1 Li px + 105 2.174917 6 Li pz 11 -2.088917 1 Li px + + Vector 37 Occ=0.000000D+00 E=-1.969111D-02 + MO Center= -1.6D-01, -6.7D-01, -1.1D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.104877 1 Li s 73 -12.041110 5 Li s + 131 -11.660296 7 Li s 10 8.703655 1 Li s + 102 5.767698 6 Li s 127 -4.304889 7 Li s + 69 -4.262793 5 Li s 16 2.795054 1 Li py + 12 2.749522 1 Li py 98 -2.087294 6 Li s + + Vector 38 Occ=0.000000D+00 E=-1.871045D-02 + MO Center= 5.1D-01, -4.4D-01, 4.7D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.457776 1 Li s 102 -13.942566 6 Li s + 98 -7.790119 6 Li s 10 3.282519 1 Li s + 33 3.173245 2 H s 53 3.177164 4 H s + 99 2.901328 6 Li px 101 2.869497 6 Li pz + 17 2.366213 1 Li pz 15 2.233760 1 Li px + + Vector 39 Occ=0.000000D+00 E=-1.521533D-02 + MO Center= -6.1D-01, 1.0D+00, -5.9D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.922836 5 Li s 131 -26.817264 7 Li s + 15 -12.260383 1 Li px 17 12.143835 1 Li pz + 69 -5.380380 5 Li s 127 5.370075 7 Li s + 74 -4.393345 5 Li px 134 4.379234 7 Li pz + 75 -4.349306 5 Li py 133 4.308450 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.473785D-02 + MO Center= -2.2D+00, -8.3D-01, -2.2D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.774417 1 Li s 131 -13.209476 7 Li s + 73 -10.572748 5 Li s 10 -7.533070 1 Li s + 102 7.373873 6 Li s 132 -3.213261 7 Li px + 53 3.174804 4 H s 33 3.119814 2 H s + 17 2.994703 1 Li pz 76 -2.961323 5 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.206472D-02 + MO Center= 5.6D-01, 9.6D-01, 5.8D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.811959 1 Li s 73 -16.386158 5 Li s + 131 -16.121482 7 Li s 102 -10.690031 6 Li s + 16 6.906892 1 Li py 98 -4.744144 6 Li s + 74 4.199453 5 Li px 134 4.193975 7 Li pz + 10 3.281381 1 Li s 76 -2.137771 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.520028D-03 + MO Center= 2.8D-01, -1.5D+00, 2.8D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.906202 6 Li s 73 -10.160348 5 Li s + 131 -9.727416 7 Li s 14 7.639500 1 Li s + 10 5.670685 1 Li s 69 -5.228105 5 Li s + 127 -5.219073 7 Li s 98 -5.127850 6 Li s + 16 3.055202 1 Li py 103 -2.783130 6 Li px + + Vector 43 Occ=0.000000D+00 E= 3.105745D-03 + MO Center= -2.7D-01, 6.4D-01, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.836384 1 Li s 131 -4.950188 7 Li s + 73 -4.691836 5 Li s 102 -3.383872 6 Li s + 69 2.595603 5 Li s 127 2.605048 7 Li s + 10 -2.332943 1 Li s 98 1.758568 6 Li s + 103 1.118791 6 Li px 105 1.102349 6 Li pz + + Vector 44 Occ=0.000000D+00 E= 5.273149D-03 + MO Center= -3.2D-01, -2.5D+00, -3.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.372548 5 Li s 131 -20.419147 7 Li s + 17 10.063696 1 Li pz 15 -9.879781 1 Li px + 75 -2.584274 5 Li py 133 2.554332 7 Li py + 134 2.454191 7 Li pz 74 -2.406540 5 Li px + 53 2.013575 4 H s 33 -1.981068 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.414027D-03 + MO Center= -8.1D-01, -4.7D-01, -7.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.564812 1 Li s 73 -10.394517 5 Li s + 131 -9.994447 7 Li s 102 -7.410738 6 Li s + 15 3.015463 1 Li px 17 2.850134 1 Li pz + 76 -2.702092 5 Li pz 132 -2.626498 7 Li px + 98 -2.351912 6 Li s 16 1.786509 1 Li py + + Vector 46 Occ=0.000000D+00 E= 9.512124D-03 + MO Center= -9.0D-01, -1.4D+00, -9.1D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.962381 5 Li s 131 -16.033422 7 Li s + 17 5.782201 1 Li pz 15 -5.641428 1 Li px + 33 -3.014334 2 H s 53 2.996453 4 H s + 75 -2.745827 5 Li py 133 2.744674 7 Li py + 76 1.795627 5 Li pz 132 -1.795184 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.778734D-02 + MO Center= 4.6D-01, -1.7D+00, 4.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.196308 6 Li s 73 -14.829474 5 Li s + 131 -14.879290 7 Li s 14 9.165004 1 Li s + 98 -8.102221 6 Li s 76 -3.546472 5 Li pz + 132 -3.550690 7 Li px 103 -3.371201 6 Li px + 105 -3.290459 6 Li pz 16 3.072847 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.828754D-02 + MO Center= -6.8D-01, -4.9D-01, -6.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 23.827009 5 Li s 131 -23.702792 7 Li s + 17 6.986892 1 Li pz 15 -6.913185 1 Li px + 33 -4.573115 2 H s 53 4.530716 4 H s + 76 3.893448 5 Li pz 132 -3.851154 7 Li px + 134 3.359230 7 Li pz 74 -3.317932 5 Li px + + Vector 49 Occ=0.000000D+00 E= 2.369147D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.393225 1 Li s 102 -23.158291 6 Li s + 15 4.836778 1 Li px 17 4.732152 1 Li pz + 103 3.980243 6 Li px 105 3.925909 6 Li pz + 10 -3.158138 1 Li s 98 2.987251 6 Li s + 16 2.784606 1 Li py 69 -1.580446 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.750054D-02 + MO Center= -5.4D-01, -5.7D-01, -5.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.376834 2 H s 53 -2.321156 4 H s + 103 2.123930 6 Li px 105 -2.131919 6 Li pz + 128 -1.613870 7 Li px 72 1.586457 5 Li pz + 74 -1.474408 5 Li px 127 -1.476889 7 Li s + 134 1.473562 7 Li pz 101 1.462458 6 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.934029D-02 + MO Center= -1.6D-01, -1.2D+00, -1.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -29.317480 7 Li s 73 29.138516 5 Li s + 17 9.912558 1 Li pz 15 -9.664807 1 Li px + 33 5.013757 2 H s 53 -4.997520 4 H s + 76 4.341900 5 Li pz 132 -4.317804 7 Li px + 69 -3.984702 5 Li s 127 3.831469 7 Li s + + Vector 52 Occ=0.000000D+00 E= 3.129434D-02 + MO Center= 5.6D-01, -1.3D+00, 5.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.709361 1 Li s 98 -6.864323 6 Li s + 102 -6.344762 6 Li s 33 3.277576 2 H s + 53 3.041644 4 H s 131 -2.722334 7 Li s + 99 2.240411 6 Li px 101 2.163090 6 Li pz + 100 -2.110606 6 Li py 73 -1.873468 5 Li s + + Vector 53 Occ=0.000000D+00 E= 3.353441D-02 + MO Center= -8.5D-01, -9.8D-01, -9.0D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.079701 1 Li s 102 -18.661608 6 Li s + 73 -16.419879 5 Li s 131 -15.944347 7 Li s + 16 5.149848 1 Li py 53 4.221885 4 H s + 33 4.086682 2 H s 69 -4.010493 5 Li s + 127 -4.025524 7 Li s 15 3.570180 1 Li px + + Vector 54 Occ=0.000000D+00 E= 4.948185D-02 + MO Center= -6.5D-01, -1.8D+00, -6.4D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.840448 1 Li s 73 -14.750514 5 Li s + 131 -14.758612 7 Li s 10 -13.312010 1 Li s + 102 -8.273467 6 Li s 69 4.835970 5 Li s + 127 4.841851 7 Li s 98 4.558038 6 Li s + 33 -4.204900 2 H s 53 -4.170164 4 H s + + Vector 55 Occ=0.000000D+00 E= 6.158699D-02 + MO Center= -8.2D-01, -1.1D+00, -8.2D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.544148 1 Li s 131 -7.176523 7 Li s + 73 -7.064691 5 Li s 98 -5.850458 6 Li s + 102 4.254243 6 Li s 10 -3.465743 1 Li s + 16 2.914961 1 Li py 53 2.668563 4 H s + 33 2.620620 2 H s 12 -2.406043 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.576169D-02 + MO Center= 1.7D-02, -4.6D-01, -8.9D-04, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.273302 5 Li s 131 -10.065234 7 Li s + 69 -4.804477 5 Li s 127 4.727674 7 Li s + 53 4.512070 4 H s 33 -4.448735 2 H s + 17 2.888025 1 Li pz 15 -2.865812 1 Li px + 76 2.146546 5 Li pz 132 -2.094737 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.845346D-02 + MO Center= -5.3D-01, -8.1D-01, -5.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.337516 2 H s 53 7.273135 4 H s + 10 -6.622750 1 Li s 11 -1.972373 1 Li px + 13 -1.927296 1 Li pz 102 -1.918418 6 Li s + 98 -1.573424 6 Li s 12 -1.538337 1 Li py + 150 1.533312 8 H s 43 -1.400382 3 H s + + Vector 58 Occ=0.000000D+00 E= 7.901957D-02 + MO Center= 4.3D-01, 2.9D+00, 4.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.707708 6 Li s 14 -11.570654 1 Li s + 150 -5.231784 8 H s 43 5.126489 3 H s + 73 -3.594282 5 Li s 131 -3.264862 7 Li s + 103 -3.096929 6 Li px 105 -3.055490 6 Li pz + 149 2.589770 8 H s 42 -2.559688 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.175735D-02 + MO Center= -6.0D-01, -1.4D+00, -5.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.175363 5 Li s 131 -6.060191 7 Li s + 69 -5.293931 5 Li s 127 5.306240 7 Li s + 13 -4.059781 1 Li pz 11 3.936929 1 Li px + 15 -3.199738 1 Li px 17 3.203673 1 Li pz + 130 -1.783588 7 Li pz 70 1.743907 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.988812D-02 + MO Center= -1.9D-02, -8.4D-01, -5.7D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.889434 1 Li s 98 -6.245199 6 Li s + 131 -5.358441 7 Li s 73 -5.195918 5 Li s + 10 4.686337 1 Li s 53 3.473460 4 H s + 33 3.425862 2 H s 69 -3.271097 5 Li s + 127 -3.132879 7 Li s 16 1.807112 1 Li py + + Vector 61 Occ=0.000000D+00 E= 1.180974D-01 + MO Center= -7.0D-01, -6.1D-01, -6.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.539606 2 H s 53 -2.468673 4 H s + 13 -1.136938 1 Li pz 11 1.097923 1 Li px + 52 0.994434 4 H s 32 -0.974823 2 H s + 146 -0.635304 7 Li dzz 83 0.630100 5 Li dxx + 142 0.416922 7 Li dxy 9 0.414363 1 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.207711D-01 + MO Center= -3.5D-01, -8.7D-01, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.118165 4 H s 33 -2.671539 2 H s + 11 -1.941917 1 Li px 131 1.794226 7 Li s + 13 1.239310 1 Li pz 15 1.100360 1 Li px + 10 -1.027331 1 Li s 73 -0.949313 5 Li s + 17 -0.926707 1 Li pz 32 0.855210 2 H s + + Vector 63 Occ=0.000000D+00 E= 1.211520D-01 + MO Center= -5.2D-02, -9.8D-01, -2.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.191841 2 H s 10 -2.259299 1 Li s + 98 1.691899 6 Li s 13 -1.520018 1 Li pz + 14 -1.522607 1 Li s 73 1.471422 5 Li s + 101 -1.056458 6 Li pz 94 -1.011165 6 Li s + 95 0.791793 6 Li px 124 -0.749872 7 Li px + + Vector 64 Occ=0.000000D+00 E= 1.380089D-01 + MO Center= -5.9D-01, -8.8D-01, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.867346 1 Li s 98 -2.406020 6 Li s + 69 -2.361187 5 Li s 127 -2.343050 7 Li s + 53 2.060316 4 H s 33 2.026880 2 H s + 14 1.319088 1 Li s 12 0.963368 1 Li py + 6 -0.898881 1 Li s 99 0.768718 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.520100D-01 + MO Center= -7.4D-01, -6.3D-01, -7.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.797060 5 Li s 131 -3.754776 7 Li s + 33 -2.744582 2 H s 53 2.735018 4 H s + 17 1.654144 1 Li pz 15 -1.630936 1 Li px + 69 -0.977727 5 Li s 127 0.955959 7 Li s + 85 -0.929581 5 Li dxz 143 0.920083 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.594248D-01 + MO Center= -5.9D-01, -7.2D-01, -5.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.667150 1 Li s 98 -4.281843 6 Li s + 33 2.904604 2 H s 53 2.824286 4 H s + 14 2.436323 1 Li s 69 -2.076867 5 Li s + 127 -2.086762 7 Li s 12 1.561948 1 Li py + 73 -1.312502 5 Li s 131 -1.248365 7 Li s + + Vector 67 Occ=0.000000D+00 E= 1.675147D-01 + MO Center= 1.3D-01, -9.9D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.947145 2 H s 53 -0.947290 4 H s + 116 -0.935516 6 Li dyz 142 0.937333 7 Li dxy + 87 -0.930617 5 Li dyz 113 0.919058 6 Li dxy + 32 0.787159 2 H s 52 -0.777190 4 H s + 84 -0.629307 5 Li dxy 145 0.609932 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.895537D-01 + MO Center= -8.8D-02, -6.8D-01, -8.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.979294 6 Li s 10 2.553243 1 Li s + 98 -2.240238 6 Li s 73 -1.682777 5 Li s + 131 -1.654401 7 Li s 14 -1.578825 1 Li s + 87 -1.029464 5 Li dyz 142 -1.030843 7 Li dxy + 103 -0.866743 6 Li px 105 -0.856816 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.051635D-01 + MO Center= 4.5D-02, -1.2D+00, 4.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.268634 1 Li s 33 3.378286 2 H s + 53 3.339163 4 H s 69 -3.003699 5 Li s + 127 -3.016588 7 Li s 10 2.897572 1 Li s + 73 -2.185060 5 Li s 131 -2.140271 7 Li s + 98 -1.829346 6 Li s 114 1.575400 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.176224D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.208496 2 H s 53 -3.166007 4 H s + 73 -3.094976 5 Li s 131 3.044628 7 Li s + 17 -1.798391 1 Li pz 15 1.774761 1 Li px + 9 -1.345485 1 Li pz 7 1.307208 1 Li px + 84 -1.028007 5 Li dxy 145 1.033014 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.205751D-01 + MO Center= 1.4D-01, -1.1D+00, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.179313 6 Li s 14 -3.334041 1 Li s + 10 2.097735 1 Li s 69 -2.052885 5 Li s + 127 -2.046073 7 Li s 33 -2.011902 2 H s + 53 -1.967757 4 H s 73 1.691225 5 Li s + 131 1.692873 7 Li s 99 -1.535763 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.415399D-01 + MO Center= -3.0D-02, -1.0D+00, -1.7D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.050586 2 H s 73 -2.827012 5 Li s + 53 -2.811529 4 H s 131 2.761844 7 Li s + 127 -2.556408 7 Li s 69 2.532384 5 Li s + 32 1.743616 2 H s 52 -1.694494 4 H s + 9 -0.990207 1 Li pz 72 0.983832 5 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.437049D-01 + MO Center= -3.3D-01, -1.5D+00, -3.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.206842 6 Li s 14 -4.710365 1 Li s + 53 -4.641707 4 H s 33 -4.517098 2 H s + 6 1.773443 1 Li s 102 1.556063 6 Li s + 131 1.494595 7 Li s 99 -1.351155 6 Li px + 73 1.312315 5 Li s 101 -1.304159 6 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.634250D-01 + MO Center= -9.0D-01, -1.4D+00, -8.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.489356 1 Li dzz 24 1.472602 1 Li dxx + 52 -1.318028 4 H s 32 1.174370 2 H s + 33 -0.744546 2 H s 127 0.734547 7 Li s + 69 -0.663127 5 Li s 53 0.628017 4 H s + 146 -0.539549 7 Li dzz 83 0.525244 5 Li dxx + + Vector 75 Occ=0.000000D+00 E= 2.761094D-01 + MO Center= 2.4D-01, -1.1D+00, 2.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.377649 1 Li s 33 5.021251 2 H s + 53 4.983335 4 H s 94 -4.421704 6 Li s + 73 -4.165977 5 Li s 131 -4.076343 7 Li s + 32 4.038510 2 H s 52 3.918812 4 H s + 95 3.120010 6 Li px 97 3.039773 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 2.828844D-01 + MO Center= -6.5D-01, -8.5D-01, -6.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.913920 1 Li s 102 -4.723086 6 Li s + 73 -3.506387 5 Li s 131 -3.521993 7 Li s + 33 -1.687349 2 H s 53 -1.637415 4 H s + 98 1.476098 6 Li s 27 1.302743 1 Li dyy + 52 1.222288 4 H s 32 1.209142 2 H s + + Vector 77 Occ=0.000000D+00 E= 3.007455D-01 + MO Center= -3.9D-01, -1.0D+00, -4.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.477305 5 Li s 131 -10.315983 7 Li s + 33 -5.082263 2 H s 53 5.018665 4 H s + 32 -4.661801 2 H s 52 4.613782 4 H s + 65 -3.338078 5 Li s 68 -3.275660 5 Li pz + 123 3.262187 7 Li s 124 3.226250 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.037424D-01 + MO Center= -2.3D-02, -9.9D-01, -1.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.561970 1 Li s 102 -8.530533 6 Li s + 10 -7.069667 1 Li s 6 -3.791964 1 Li s + 94 3.415478 6 Li s 9 -3.358879 1 Li pz + 7 -3.325946 1 Li px 98 2.913466 6 Li s + 95 -2.869357 6 Li px 131 -2.750046 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.253259D-01 + MO Center= -3.2D-01, -4.5D-01, -3.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.546571 6 Li s 14 -3.770135 1 Li s + 26 2.881121 1 Li dxz 65 2.824656 5 Li s + 123 2.821923 7 Li s 94 -2.739990 6 Li s + 73 -2.516783 5 Li s 131 -2.524724 7 Li s + 10 -2.117503 1 Li s 95 2.097281 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.458051D-01 + MO Center= -4.2D-01, -5.1D-01, -4.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.000373 5 Li s 131 -8.948361 7 Li s + 33 3.314382 2 H s 53 -3.282230 4 H s + 32 3.228375 2 H s 52 -3.198118 4 H s + 9 -3.007336 1 Li pz 7 2.970089 1 Li px + 17 2.812641 1 Li pz 15 -2.762180 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.513896D-01 + MO Center= 4.9D-02, 1.8D+00, 6.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.052202 1 Li s 131 -3.866916 7 Li s + 73 -3.614571 5 Li s 102 -3.082941 6 Li s + 6 -2.769935 1 Li s 10 -2.272907 1 Li s + 98 1.617776 6 Li s 127 1.574431 7 Li s + 69 1.508356 5 Li s 42 -1.414791 3 H s + + Vector 82 Occ=0.000000D+00 E= 3.544321D-01 + MO Center= -1.5D-01, -1.1D-01, -4.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.819954 1 Li s 10 -3.326144 1 Li s + 73 -2.372729 5 Li s 131 -2.257214 7 Li s + 6 -2.154698 1 Li s 26 1.110977 1 Li dxz + 27 1.043816 1 Li dyy 149 0.721173 8 H s + 127 0.702559 7 Li s 42 0.691826 3 H s + + Vector 83 Occ=0.000000D+00 E= 3.608046D-01 + MO Center= -7.6D-01, -3.3D-01, -8.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.671165 7 Li s 73 -1.513083 5 Li s + 7 1.285788 1 Li px 9 -1.284158 1 Li pz + 28 -1.226631 1 Li dyz 25 1.219259 1 Li dxy + 66 1.113430 5 Li px 126 -1.094903 7 Li pz + 53 0.859623 4 H s 83 -0.844671 5 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.647345D-01 + MO Center= -7.8D-01, -8.7D-01, -7.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.658224 5 Li s 127 -1.582738 7 Li s + 73 -1.177714 5 Li s 25 -1.078980 1 Li dxy + 28 1.081105 1 Li dyz 131 1.022349 7 Li s + 13 1.017140 1 Li pz 11 -1.001007 1 Li px + 85 -0.921535 5 Li dxz 143 0.886123 7 Li dxz + + Vector 85 Occ=0.000000D+00 E= 3.686018D-01 + MO Center= -4.9D-01, -2.8D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.279006 1 Li s 102 -5.081224 6 Li s + 73 -3.046268 5 Li s 131 -2.991462 7 Li s + 16 1.144138 1 Li py 33 -1.027319 2 H s + 53 -1.027194 4 H s 15 1.004446 1 Li px + 17 0.975513 1 Li pz 103 0.952147 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.761825D-01 + MO Center= -4.1D-01, -9.8D-01, -4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.943677 2 H s 53 2.904783 4 H s + 98 -2.331510 6 Li s 10 2.002481 1 Li s + 6 1.567995 1 Li s 52 1.177151 4 H s + 14 1.159305 1 Li s 32 1.164408 2 H s + 69 -1.133773 5 Li s 125 1.126955 7 Li py + + Vector 87 Occ=0.000000D+00 E= 3.782483D-01 + MO Center= 3.6D-01, -9.7D-01, 4.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.061268 7 Li s 73 0.995608 5 Li s + 53 0.954210 4 H s 33 -0.896495 2 H s + 123 0.606490 7 Li s 93 0.586428 6 Li pz + 65 -0.577461 5 Li s 91 -0.573609 6 Li px + 101 0.573961 6 Li pz 99 -0.549344 6 Li px + + Vector 88 Occ=0.000000D+00 E= 3.877869D-01 + MO Center= -3.5D-01, -1.4D+00, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.681908 1 Li s 73 -4.817960 5 Li s + 131 -4.789913 7 Li s 94 -2.868763 6 Li s + 98 -2.204444 6 Li s 112 2.040819 6 Li dxx + 117 2.038999 6 Li dzz 115 1.924772 6 Li dyy + 7 -1.599044 1 Li px 9 -1.586333 1 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.970649D-01 + MO Center= 7.5D-01, -9.4D-01, 3.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.908038 1 Li s 102 -3.361727 6 Li s + 33 1.645773 2 H s 96 1.531137 6 Li py + 131 -1.221012 7 Li s 66 -1.157182 5 Li px + 65 -1.040644 5 Li s 92 -1.039298 6 Li py + 94 -0.994297 6 Li s 83 0.977723 5 Li dxx + + Vector 90 Occ=0.000000D+00 E= 3.975843D-01 + MO Center= -9.0D-01, -9.9D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.864774 1 Li px 9 -2.799266 1 Li pz + 73 -2.778908 5 Li s 53 2.637565 4 H s + 131 2.500450 7 Li s 33 -2.197209 2 H s + 146 2.078533 7 Li dzz 126 -2.018329 7 Li pz + 11 -1.971024 1 Li px 13 1.932786 1 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.211123D-01 + MO Center= -5.9D-01, -1.6D+00, -5.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.204041 1 Li s 26 -3.314789 1 Li dxz + 73 -3.265541 5 Li s 131 -3.267780 7 Li s + 102 -2.387909 6 Li s 6 -2.203766 1 Li s + 10 -1.968698 1 Li s 95 -1.573965 6 Li px + 7 -1.534686 1 Li px 114 1.537764 6 Li dxz + + Vector 92 Occ=0.000000D+00 E= 4.268018D-01 + MO Center= -4.3D-01, -1.7D+00, -4.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.805924 1 Li s 26 3.161717 1 Li dxz + 7 3.040134 1 Li px 9 2.933057 1 Li pz + 95 2.585180 6 Li px 97 2.528172 6 Li pz + 114 -2.369620 6 Li dxz 112 -1.817664 6 Li dxx + 117 -1.776283 6 Li dzz 73 -1.464094 5 Li s + + Vector 93 Occ=0.000000D+00 E= 4.433301D-01 + MO Center= -9.7D-03, -1.1D+00, -3.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.399530 2 H s 9 -4.050381 1 Li pz + 52 -3.969430 4 H s 7 3.900443 1 Li px + 95 2.336325 6 Li px 97 -2.224090 6 Li pz + 13 1.892758 1 Li pz 69 1.872779 5 Li s + 127 -1.870694 7 Li s 11 -1.824070 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.470231D-01 + MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.050679 4 H s 32 4.656662 2 H s + 14 -4.056491 1 Li s 102 2.817116 6 Li s + 124 -2.621739 7 Li px 68 -2.556384 5 Li pz + 97 2.145472 6 Li pz 117 -2.151307 6 Li dzz + 141 -2.140664 7 Li dxx 88 -2.054695 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.669774D-01 + MO Center= 1.7D-01, 2.0D+00, 1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.384492 1 Li dxx 29 2.132707 1 Li dzz + 7 1.967659 1 Li px 52 -1.730377 4 H s + 73 1.721255 5 Li s 10 -1.559448 1 Li s + 6 -1.489963 1 Li s 127 1.422444 7 Li s + 27 1.384340 1 Li dyy 95 1.326546 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.670585D-01 + MO Center= -6.4D-02, 1.1D+00, -5.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.100115 1 Li dzz 24 2.883784 1 Li dxx + 9 2.233050 1 Li pz 10 -2.048955 1 Li s + 6 -1.969691 1 Li s 27 1.830875 1 Li dyy + 32 -1.831060 2 H s 98 1.797541 6 Li s + 8 1.640544 1 Li py 131 1.626827 7 Li s + + Vector 97 Occ=0.000000D+00 E= 4.852158D-01 + MO Center= -1.4D-01, -1.3D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.378601 2 H s 52 -4.337706 4 H s + 124 -1.966418 7 Li px 68 1.950697 5 Li pz + 141 -1.760315 7 Li dxx 88 1.743473 5 Li dzz + 53 1.559739 4 H s 33 -1.513831 2 H s + 73 -1.265562 5 Li s 131 1.252039 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.064210D-01 + MO Center= 3.2D-01, 1.7D+00, 3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.885388 6 Li s 102 -3.027637 6 Li s + 33 -2.750957 2 H s 53 -2.743137 4 H s + 32 2.162143 2 H s 52 2.108866 4 H s + 29 -1.987997 1 Li dzz 24 -1.961326 1 Li dxx + 8 -1.675393 1 Li py 73 1.556089 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.249181D-01 + MO Center= 3.9D-01, 2.7D+00, 4.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.391328 6 Li s 14 -4.638005 1 Li s + 42 -3.434776 3 H s 149 3.133047 8 H s + 43 3.055160 3 H s 150 -2.994415 8 H s + 10 1.623471 1 Li s 95 -1.173530 6 Li px + 97 -1.151054 6 Li pz 123 1.114598 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.442400D-01 + MO Center= 5.6D-02, 2.0D-01, 5.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.679093 6 Li s 14 -3.134656 1 Li s + 26 2.677883 1 Li dxz 95 2.635604 6 Li px + 97 2.585428 6 Li pz 98 2.450299 6 Li s + 33 -2.256835 2 H s 53 -2.248484 4 H s + 10 -2.218929 1 Li s 149 2.014053 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.730260D-01 + MO Center= 8.9D-02, -1.2D+00, 6.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.053705 6 Li s 14 3.252059 1 Li s + 53 3.115108 4 H s 33 3.078685 2 H s + 98 -3.018184 6 Li s 102 2.906191 6 Li s + 131 -2.883973 7 Li s 73 -2.859911 5 Li s + 6 2.593141 1 Li s 52 -2.458473 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.808123D-01 + MO Center= -4.6D-01, -1.3D+00, -4.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.064742 1 Li pz 7 3.001370 1 Li px + 32 -2.458815 2 H s 52 2.392801 4 H s + 65 -2.280576 5 Li s 33 2.267203 2 H s + 73 -2.265333 5 Li s 123 2.264983 7 Li s + 53 -2.245415 4 H s 131 2.223698 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.089662D-01 + MO Center= 1.9D-01, -1.1D+00, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.900292 4 H s 32 2.882752 2 H s + 73 1.229906 5 Li s 127 1.219351 7 Li s + 131 -1.219847 7 Li s 69 -1.211934 5 Li s + 65 1.077921 5 Li s 123 -1.073650 7 Li s + 97 -0.872760 6 Li pz 95 0.840676 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.254722D-01 + MO Center= 8.7D-02, -1.1D+00, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.413665 6 Li s 32 -2.050418 2 H s + 52 -2.004285 4 H s 14 1.302685 1 Li s + 123 1.285129 7 Li s 65 1.263228 5 Li s + 98 -1.167536 6 Li s 95 -1.065014 6 Li px + 97 -1.042426 6 Li pz 68 0.929813 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.725967D-01 + MO Center= -6.6D-02, -1.3D+00, -8.2D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.412499 2 H s 52 -2.383840 4 H s + 9 -2.043294 1 Li pz 7 2.015333 1 Li px + 24 1.093473 1 Li dxx 29 -1.082324 1 Li dzz + 65 -0.966430 5 Li s 123 0.947220 7 Li s + 25 0.905924 1 Li dxy 28 -0.908194 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.031500D-01 + MO Center= -7.4D-02, -1.2D+00, -9.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.179293 2 H s 52 -2.175526 4 H s + 9 -1.377004 1 Li pz 7 1.355659 1 Li px + 69 1.073247 5 Li s 127 -1.069502 7 Li s + 65 0.961380 5 Li s 24 0.950122 1 Li dxx + 29 -0.948080 1 Li dzz 123 -0.952789 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.109431D-01 + MO Center= 3.9D-01, 2.2D+00, 4.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.436905 6 Li s 14 -1.369480 1 Li s + 6 1.269632 1 Li s 94 -0.888266 6 Li s + 7 0.703417 1 Li px 9 0.697275 1 Li pz + 98 -0.688905 6 Li s 148 -0.631452 8 H s + 52 -0.609772 4 H s 32 -0.601003 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.270820D-01 + MO Center= 1.4D-01, 7.1D-01, 1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.568987 2 H s 52 1.561026 4 H s + 6 -1.348089 1 Li s 65 -1.157931 5 Li s + 123 -1.151094 7 Li s 33 -0.941379 2 H s + 53 -0.933480 4 H s 14 0.761348 1 Li s + 98 0.707144 6 Li s 102 -0.654567 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.370981D-01 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850597 3 H px 49 -0.851060 3 H pz + 154 -0.841744 8 H px 156 0.841521 8 H pz + 131 -0.764717 7 Li s 73 0.753157 5 Li s + 69 -0.250716 5 Li s 127 0.241324 7 Li s + 15 -0.181646 1 Li px 17 0.182470 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.448704D-01 + MO Center= 4.8D-01, 2.8D+00, 4.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.771777 6 Li s 48 -1.097462 3 H py + 155 1.100796 8 H py 14 1.050638 1 Li s + 10 -1.028239 1 Li s 102 -1.018489 6 Li s + 52 0.752982 4 H s 32 0.741947 2 H s + 65 -0.590563 5 Li s 123 -0.589291 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.748481D-01 + MO Center= -4.5D-02, -9.5D-01, -4.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.844233 2 H s 53 1.829278 4 H s + 32 -1.326755 2 H s 52 -1.326513 4 H s + 6 1.275479 1 Li s 94 1.248045 6 Li s + 123 -0.975754 7 Li s 65 -0.965123 5 Li s + 115 -0.816063 6 Li dyy 27 -0.782709 1 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.075908D+00 + MO Center= -8.6D-01, -4.3D-01, -7.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.637186 7 Li dzz 77 0.630431 5 Li dxx + 136 0.532845 7 Li dxy 137 -0.528782 7 Li dxz + 138 0.518225 7 Li dyy 81 -0.515010 5 Li dyz + 32 -0.504096 2 H s 80 -0.499972 5 Li dyy + 52 0.492966 4 H s 79 0.488440 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.082607D+00 + MO Center= -8.6D-01, -4.4D-01, -7.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.124391 7 Li dyz 78 1.068865 5 Li dxy + 79 0.761784 5 Li dxz 137 -0.759791 7 Li dxz + 33 0.601555 2 H s 145 0.570481 7 Li dyz + 53 -0.564655 4 H s 84 -0.540527 5 Li dxy + 143 0.355572 7 Li dxz 85 -0.353334 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.086183D+00 + MO Center= -7.3D-01, -4.6D-01, -8.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.372678 1 Li s 14 -1.102692 1 Li s + 98 0.907181 6 Li s 10 -0.889878 1 Li s + 78 0.823779 5 Li dxy 139 0.796415 7 Li dyz + 73 0.623570 5 Li s 131 0.603060 7 Li s + 79 0.590886 5 Li dxz 137 0.567089 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.089890D+00 + MO Center= -7.1D-01, -4.9D-01, -8.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.444804 1 Li s 6 -1.636603 1 Li s + 73 -1.171082 5 Li s 131 -1.173827 7 Li s + 78 -1.080295 5 Li dxy 139 -1.046954 7 Li dyz + 102 -0.898765 6 Li s 98 -0.724235 6 Li s + 53 0.685331 4 H s 33 0.659425 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.113587D+00 + MO Center= -5.6D-01, -5.5D-01, -7.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.982988 7 Li s 65 0.961576 5 Li s + 82 -0.847798 5 Li dzz 135 0.796271 7 Li dxx + 86 -0.737295 5 Li dyy 144 0.725685 7 Li dyy + 52 0.662434 4 H s 32 -0.605326 2 H s + 53 0.459101 4 H s 97 0.448788 6 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.118411D+00 + MO Center= -8.0D-01, -5.6D-01, -5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.765751 1 Li s 98 -1.752076 6 Li s + 10 1.470776 1 Li s 33 1.223819 2 H s + 27 -1.134576 1 Li dyy 32 0.977771 2 H s + 123 -0.978676 7 Li s 136 -0.895787 7 Li dxy + 14 -0.866211 1 Li s 53 0.848576 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.119945D+00 + MO Center= -1.2D-01, -7.5D-01, -2.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.454934 5 Li s 123 -2.357324 7 Li s + 53 -2.173486 4 H s 33 2.039713 2 H s + 73 -1.628382 5 Li s 131 1.557233 7 Li s + 52 -1.376835 4 H s 32 1.263557 2 H s + 81 1.027305 5 Li dyz 69 0.975786 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.125566D+00 + MO Center= 1.3D-01, -9.9D-01, 1.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.247554 1 Li s 65 -2.644618 5 Li s + 123 -2.640987 7 Li s 98 -2.544857 6 Li s + 94 -2.520897 6 Li s 10 1.836267 1 Li s + 53 1.721600 4 H s 33 1.693881 2 H s + 27 -1.186913 1 Li dyy 115 1.154019 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.142940D+00 + MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.493099 1 Li s 6 2.309201 1 Li s + 53 -1.999480 4 H s 33 -1.988009 2 H s + 14 -1.520475 1 Li s 94 1.361425 6 Li s + 131 1.196680 7 Li s 73 1.170217 5 Li s + 102 -1.058796 6 Li s 52 -1.009503 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.153380D+00 + MO Center= -7.2D-01, -5.4D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.518105 5 Li s 131 -1.496556 7 Li s + 65 -1.165843 5 Li s 123 1.168877 7 Li s + 69 -1.145861 5 Li s 127 1.141614 7 Li s + 7 0.999025 1 Li px 9 -0.997078 1 Li pz + 85 0.926510 5 Li dxz 143 -0.922845 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.157605D+00 + MO Center= 3.7D-01, -1.1D+00, 3.5D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.635874 1 Li s 14 -2.030605 1 Li s + 10 1.902381 1 Li s 33 -1.043482 2 H s + 53 -1.027204 4 H s 98 0.969995 6 Li s + 27 -0.931849 1 Li dyy 107 0.901443 6 Li dxy + 110 0.900761 6 Li dyz 108 0.888030 6 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.161869D+00 + MO Center= 1.0D+00, -1.3D+00, 1.0D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.508908 4 H s 33 1.495194 2 H s + 110 -1.372074 6 Li dyz 107 1.356269 6 Li dxy + 52 -1.075526 4 H s 32 1.049996 2 H s + 131 0.949760 7 Li s 73 -0.941938 5 Li s + 113 -0.755819 6 Li dxy 116 0.753529 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.166523D+00 + MO Center= -3.5D-01, -1.4D+00, -3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.423680 6 Li s 108 1.079912 6 Li dxz + 112 -0.876489 6 Li dxx 114 -0.861407 6 Li dxz + 117 -0.854486 6 Li dzz 21 -0.725032 1 Li dyy + 6 0.718359 1 Li s 32 0.664807 2 H s + 19 -0.654477 1 Li dxy 22 -0.644995 1 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.192085D+00 + MO Center= 8.6D-02, -1.3D+00, 6.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.082254 1 Li s 94 -2.041954 6 Li s + 65 1.929477 5 Li s 123 1.902436 7 Li s + 14 -1.836264 1 Li s 102 1.507374 6 Li s + 108 1.198354 6 Li dxz 98 -1.145922 6 Li s + 114 -1.111573 6 Li dxz 69 0.960904 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.200746D+00 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.785045 6 Li s 6 -2.264559 1 Li s + 10 -2.063937 1 Li s 115 -1.605117 6 Li dyy + 65 -1.560832 5 Li s 123 -1.561888 7 Li s + 117 -1.321853 6 Li dzz 112 -1.313328 6 Li dxx + 26 -1.210909 1 Li dxz 98 1.085254 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.259794D+00 + MO Center= -9.0D-01, -1.5D+00, -8.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.630440 7 Li s 65 3.385594 5 Li s + 9 1.660234 1 Li pz 7 -1.651185 1 Li px + 28 1.576125 1 Li dyz 25 -1.559236 1 Li dxy + 131 1.517816 7 Li s 73 -1.444899 5 Li s + 52 1.382614 4 H s 32 -1.346556 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.262121D+00 + MO Center= -6.9D-01, -1.4D+00, -7.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.830307 5 Li s 94 -3.339631 6 Li s + 123 3.354780 7 Li s 14 2.023175 1 Li s + 6 1.572593 1 Li s 88 -1.379457 5 Li dzz + 20 -1.310101 1 Li dxz 83 -1.295965 5 Li dxx + 26 1.266949 1 Li dxz 141 -1.242684 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.277004D+00 + MO Center= -7.8D-01, -1.5D+00, -7.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.000068 7 Li s 65 2.845261 5 Li s + 131 0.960594 7 Li s 73 -0.913977 5 Li s + 33 -0.896908 2 H s 53 0.855245 4 H s + 22 -0.835236 1 Li dyz 144 0.837847 7 Li dyy + 19 0.827390 1 Li dxy 25 -0.828091 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.328292D+00 + MO Center= 5.4D-01, 3.4D+00, 5.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.390860 3 H s 148 -6.390783 8 H s + 47 2.795599 3 H px 49 2.793011 3 H pz + 154 2.795321 8 H px 156 2.792848 8 H pz + 102 -1.641150 6 Li s 42 1.040151 3 H s + 149 -1.044257 8 H s 14 1.032507 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.346511D+00 + MO Center= -8.2D-02, -9.2D-01, -1.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.409905 3 H s 148 -1.400926 8 H s + 65 1.105430 5 Li s 26 -1.084480 1 Li dxz + 123 1.069164 7 Li s 20 0.894487 1 Li dxz + 98 -0.853373 6 Li s 82 -0.662025 5 Li dzz + 81 0.647323 5 Li dyz 135 -0.645599 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.399296D+00 + MO Center= 4.3D-02, -1.1D+00, 7.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.698954 7 Li s 65 6.607683 5 Li s + 146 2.534135 7 Li dzz 83 -2.498667 5 Li dxx + 144 2.398857 7 Li dyy 86 -2.368836 5 Li dyy + 141 2.325538 7 Li dxx 88 -2.301092 5 Li dzz + 135 1.524881 7 Li dxx 82 -1.503688 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.449711D+00 + MO Center= -6.9D-01, -7.0D-01, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.829741 7 Li s 65 13.478334 5 Li s + 6 8.111292 1 Li s 94 6.112342 6 Li s + 141 -4.934206 7 Li dxx 88 -4.819998 5 Li dzz + 146 -4.649964 7 Li dzz 144 -4.623700 7 Li dyy + 83 -4.534115 5 Li dxx 86 -4.513234 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460061D+00 + MO Center= -5.8D-01, -5.6D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.997456 5 Li s 123 -13.708286 7 Li s + 88 -4.841770 5 Li dzz 141 4.737576 7 Li dxx + 83 -4.595845 5 Li dxx 86 -4.557754 5 Li dyy + 146 4.499873 7 Li dzz 144 4.457215 7 Li dyy + 77 -2.510360 5 Li dxx 140 2.458203 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.518497D+00 + MO Center= 6.5D-01, -1.3D+00, 6.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.008167 6 Li s 112 -7.051432 6 Li dxx + 117 -7.041843 6 Li dzz 115 -6.511197 6 Li dyy + 65 -6.408194 5 Li s 6 6.284464 1 Li s + 123 -6.297228 7 Li s 109 -3.645541 6 Li dyy + 90 -3.511843 6 Li s 106 -3.237912 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.572001D+00 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.876124 1 Li s 94 -8.168852 6 Li s + 24 -7.496947 1 Li dxx 29 -7.502731 1 Li dzz + 27 -6.808811 1 Li dyy 65 -4.216953 5 Li s + 123 -4.188631 7 Li s 21 -3.760384 1 Li dyy + 2 -3.655225 1 Li s 18 -3.395437 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241150D+00 + MO Center= 6.0D-01, 3.6D+00, 6.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.675498 1 Li s 102 -1.707562 6 Li s + 148 1.480485 8 H s 41 1.396650 3 H s + 147 -1.134453 8 H s 40 -1.104769 3 H s + 131 -1.101729 7 Li s 73 -1.093164 5 Li s + 42 -1.070411 3 H s 149 -1.065451 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.358960D+00 + MO Center= 5.5D-01, 3.1D+00, 5.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.529877 8 H s 41 3.475170 3 H s + 102 3.169976 6 Li s 149 1.959542 8 H s + 42 -1.919095 3 H s 14 -1.685435 1 Li s + 150 -1.536274 8 H s 43 1.472985 3 H s + 147 1.055254 8 H s 40 -1.018943 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.367295D+00 + MO Center= 1.7D-01, -7.3D-01, 1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.000783 4 H s 32 2.947222 2 H s + 51 -1.908708 4 H s 31 -1.872826 2 H s + 53 -1.534613 4 H s 33 -1.506501 2 H s + 41 -1.353565 3 H s 102 -1.335369 6 Li s + 98 1.142286 6 Li s 50 1.110406 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.391704D+00 + MO Center= 1.1D-01, -1.3D+00, 1.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.423754 2 H s 52 -3.349571 4 H s + 31 -2.038655 2 H s 51 1.996869 4 H s + 30 1.179890 2 H s 50 -1.156151 4 H s + 33 -1.122605 2 H s 53 1.106522 4 H s + 95 0.752093 6 Li px 97 -0.746989 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.223022D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.562328 3 H s 148 0.558722 8 H s + 44 0.521478 3 H px 46 0.520942 3 H pz + 151 -0.521358 8 H px 153 -0.520924 8 H pz + 47 -0.387922 3 H px 49 -0.387558 3 H pz + 154 0.388687 8 H px 156 0.388350 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.537848D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594708 8 H px 153 -0.594967 8 H pz + 44 0.587527 3 H px 46 -0.587963 3 H pz + 127 -0.336624 7 Li s 69 0.328683 5 Li s + 47 -0.286802 3 H px 49 0.287054 3 H pz + 154 -0.288144 8 H px 156 0.288200 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563920D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.057463 6 Li s 45 -0.845794 3 H py + 152 -0.833208 8 H py 33 -0.581307 2 H s + 53 -0.583304 4 H s 94 0.443482 6 Li s + 48 0.424495 3 H py 155 0.417730 8 H py + 123 0.343348 7 Li s 65 0.339158 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.715780D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.863661 2 H s 52 -0.865549 4 H s + 35 -0.845023 2 H py 55 0.847191 4 H py + 38 0.550612 2 H py 58 -0.551737 4 H py + 97 -0.294877 6 Li pz 95 0.286921 6 Li px + 68 0.284910 5 Li pz 124 -0.282510 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.741796D+00 + MO Center= 1.2D-01, -1.3D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.871985 2 H py 55 0.867374 4 H py + 32 -0.762947 2 H s 52 -0.749745 4 H s + 38 -0.584646 2 H py 58 -0.581240 4 H py + 95 -0.417132 6 Li px 97 -0.408362 6 Li pz + 68 0.398856 5 Li pz 124 0.397576 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.821503D+00 + MO Center= 1.2D-01, -1.2D+00, 6.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447269 1 Li s 14 -1.002443 1 Li s + 54 -0.852383 4 H px 36 -0.827121 2 H pz + 52 -0.699766 4 H s 32 -0.667545 2 H s + 10 -0.656616 1 Li s 57 0.648780 4 H px + 39 0.629337 2 H pz 7 0.578368 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.833500D+00 + MO Center= 5.9D-01, 3.6D+00, 6.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646106 3 H px 46 -0.646149 3 H pz + 151 -0.638346 8 H px 153 0.638458 8 H pz + 47 -0.469577 3 H px 49 0.469613 3 H pz + 154 0.464282 8 H px 156 -0.464372 8 H pz + 131 0.254087 7 Li s 73 -0.250416 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.838563D+00 + MO Center= 5.8D-01, 3.5D+00, 6.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.899117 8 H py 45 0.887777 3 H py + 155 0.658224 8 H py 48 -0.651057 3 H py + 98 0.506968 6 Li s 6 -0.438449 1 Li s + 14 0.368106 1 Li s 10 -0.256127 1 Li s + 52 0.231304 4 H s 32 0.218213 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.844563D+00 + MO Center= 9.0D-02, -1.3D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.129101 2 H s 52 -1.113975 4 H s + 9 -0.914695 1 Li pz 36 0.904344 2 H pz + 7 0.883045 1 Li px 54 -0.883070 4 H px + 39 -0.710428 2 H pz 57 0.693692 4 H px + 13 0.470574 1 Li pz 11 -0.455480 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.956125D+00 + MO Center= 8.2D-01, -1.3D+00, -5.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.143343 6 Li s 65 -1.192905 5 Li s + 56 1.080541 4 H pz 59 -0.944831 4 H pz + 115 -0.605627 6 Li dyy 6 0.556763 1 Li s + 112 -0.495166 6 Li dxx 14 0.477340 1 Li s + 34 0.459141 2 H px 109 -0.430327 6 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.957388D+00 + MO Center= -5.6D-01, -1.3D+00, 7.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.384964 7 Li s 34 -1.124311 2 H px + 37 0.983123 2 H px 65 -0.800442 5 Li s + 94 -0.787287 6 Li s 56 0.555901 4 H pz + 59 -0.484259 4 H pz 144 -0.334237 7 Li dyy + 73 0.328779 5 Li s 146 -0.324699 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.287106D+00 + MO Center= -3.6D-01, -8.3D-01, -3.5D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.764628 5 Li s 123 2.777716 7 Li s + 94 2.615506 6 Li s 6 -1.656229 1 Li s + 118 -0.908539 7 Li s 60 -0.903983 5 Li s + 89 -0.788636 6 Li s 144 -0.706688 7 Li dyy + 83 -0.700245 5 Li dxx 86 -0.702473 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.318327D+00 + MO Center= -7.7D-01, -4.6D-01, -7.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.296708 5 Li s 123 -3.290572 7 Li s + 60 -1.138598 5 Li s 118 1.136757 7 Li s + 73 1.108250 5 Li s 131 -1.105450 7 Li s + 61 0.894502 5 Li s 119 -0.893151 7 Li s + 86 -0.857234 5 Li dyy 88 -0.852088 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.370526D+00 + MO Center= -2.1D-01, -1.1D+00, -2.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.404243 1 Li s 94 -1.910614 6 Li s + 65 1.686321 5 Li s 123 1.672607 7 Li s + 14 1.268554 1 Li s 102 -1.112248 6 Li s + 89 0.904858 6 Li s 1 -0.888212 1 Li s + 90 -0.811444 6 Li s 2 0.720958 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.404064D+00 + MO Center= -4.9D-02, -1.5D+00, -5.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.424235 1 Li s 94 2.791035 6 Li s + 14 1.212125 1 Li s 1 -1.194366 1 Li s + 89 -1.037293 6 Li s 2 0.945779 1 Li s + 24 -0.902370 1 Li dxx 29 -0.901576 1 Li dzz + 27 -0.892670 1 Li dyy 90 0.851796 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.024308D+00 + MO Center= 6.0D-01, 3.6D+00, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644253 3 H s 148 -1.646768 8 H s + 102 -1.096696 6 Li s 47 0.943266 3 H px + 49 0.942398 3 H pz 154 0.943258 8 H px + 156 0.942372 8 H pz 44 -0.827119 3 H px + 46 -0.826354 3 H pz 151 -0.827094 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.762 0.909 0.800 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.899 0.787 0.862 0.937 0.973 0.958 0.696 0.856 0.605 0.582 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.612 0.760 0.891 0.744 0.642 0.839 0.827 0.937 0.812 0.798 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.903 0.898 0.897 0.898 0.911 0.928 0.889 0.867 0.906 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 42 43 46 49 48 50 47 + overlap 0.945 0.825 0.807 0.710 0.840 0.801 0.719 0.853 0.884 0.759 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.645 0.890 0.688 0.949 0.908 0.963 0.696 0.741 0.974 0.943 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 65 66 67 68 69 71 + overlap 0.914 0.848 0.824 0.962 0.976 0.990 0.984 0.966 0.966 0.992 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 72 73 74 76 75 78 77 79 81 + overlap 0.977 0.967 0.989 0.981 0.956 0.960 0.982 0.971 0.907 0.982 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 89 90 + overlap 0.962 0.886 0.929 0.716 0.796 0.793 0.929 0.667 0.859 0.902 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.760 0.695 0.991 0.840 0.798 0.759 0.996 0.990 0.986 0.981 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.990 0.997 0.999 0.999 0.997 0.997 0.988 0.964 1.000 0.970 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 119 118 120 123 + overlap 0.993 0.953 0.807 0.904 0.573 0.578 0.776 0.825 0.794 0.762 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 121 122 126 126 127 128 129 130 + overlap 0.556 0.646 0.867 0.582 0.763 0.623 0.975 0.991 0.977 0.991 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.987 0.992 0.960 0.991 0.945 0.981 1.000 0.983 0.983 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.931 1.000 0.932 0.999 0.960 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.960 0.997 1.000 0.980 0.980 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7552 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.49885697 y = -1.34335093 z = -0.49877075 + + moments of inertia (a.u.) + ------------------ + 490.047023482982 -11.935834915623 142.386510858940 + -11.935834915623 621.114860561547 -11.099279200807 + 142.386510858940 -11.099279200807 484.327499899576 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.255087 4.302544 1.251194 -5.298651 + 1 0 1 0 -1.412546 6.647442 5.400382 -13.460370 + 1 0 0 1 0.253001 4.280091 1.265349 -5.292439 + + 2 2 0 0 2.360945 -80.252057 -59.167442 141.780443 + 2 1 1 0 -0.771790 -13.488368 -9.748139 22.464717 + 2 1 0 1 -13.247610 21.891468 25.427518 -60.566596 + 2 0 2 0 -11.279458 -89.924979 -82.153225 160.798746 + 2 0 1 1 -0.877272 -13.440833 -9.770426 22.333986 + 2 0 0 2 2.880296 -81.305978 -60.235634 144.421908 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.838701 -3.173389 -1.831146 -0.000098 0.000339 -0.000099 + 2 h -1.850562 -2.494444 2.316396 0.000728 0.000146 -0.000234 + 3 h 0.570485 6.894435 0.598543 0.000011 -0.000274 0.000009 + 4 h 2.310700 -2.472732 -1.902517 -0.000114 0.000166 0.000669 + 5 li 2.388246 -0.798722 -5.470791 -0.000914 0.000288 -0.000363 + 6 li 2.196998 -2.600308 2.154144 0.000943 -0.000732 0.001038 + 7 li -5.419251 -0.828800 2.474211 -0.000381 0.000316 -0.000848 + 8 h 1.688849 6.816029 1.715886 -0.000174 -0.000249 -0.000172 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -29.70697182 -1.7D-04 0.00104 0.00050 0.10563 0.20667 155.2 + + + Limiting step in negative mode 1 eval=-6.5D-04 grad=-8.3D-04 step= 9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 155.4 + Time prior to 1st pass: 155.4 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7070318713 -4.60D+01 2.10D-04 3.07D-05 155.6 + 1.01D-04 2.69D-05 + d= 0,ls=0.0,diis 2 -29.7070686786 -3.68D-05 1.12D-04 3.69D-06 155.8 + 3.64D-05 3.53D-06 + d= 0,ls=0.0,diis 3 -29.7070721892 -3.51D-06 6.15D-05 1.05D-06 156.0 + 1.37D-05 8.95D-07 + d= 0,ls=0.0,diis 4 -29.7070735087 -1.32D-06 2.72D-05 1.60D-07 156.3 + 4.69D-06 9.74D-08 + d= 0,ls=0.0,diis 5 -29.7070734927 1.61D-08 2.02D-05 1.45D-07 156.5 + 2.68D-06 5.97D-08 + d= 0,ls=0.0,diis 6 -29.7070738407 -3.48D-07 7.08D-06 2.42D-08 156.7 + 1.38D-06 1.23D-08 + + + Total DFT energy = -29.707073840722 + One electron energy = -71.404050500393 + Coulomb energy = 31.220830685197 + Exchange-Corr. energy = -5.832716939281 + Nuclear repulsion energy = 16.308862913755 + + Numeric. integr. density = 15.000000878914 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781940D+00 + MO Center= -2.8D+00, -4.2D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587337 7 Li s 119 0.435992 7 Li s + 123 0.088953 7 Li s 131 -0.045469 7 Li s + 73 0.040630 5 Li s 141 -0.037545 7 Li dxx + 146 -0.036780 7 Li dzz 144 -0.035438 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781690D+00 + MO Center= 1.3D+00, -4.1D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587333 5 Li s 61 0.436001 5 Li s + 65 0.088771 5 Li s 73 -0.045596 5 Li s + 131 0.040799 7 Li s 88 -0.037581 5 Li dzz + 83 -0.036695 5 Li dxx 86 -0.035433 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774918D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587377 6 Li s 90 0.435424 6 Li s + 94 0.084340 6 Li s 112 -0.039766 6 Li dxx + 117 -0.039676 6 Li dzz 115 -0.035290 6 Li dyy + 102 -0.031668 6 Li s 73 0.027242 5 Li s + 131 0.027252 7 Li s 14 -0.025263 1 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748370D+00 + MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588057 1 Li s 2 0.431497 1 Li s + 6 0.107764 1 Li s 14 -0.059900 1 Li s + 24 -0.047465 1 Li dxx 29 -0.047507 1 Li dzz + 27 -0.043197 1 Li dyy 10 0.038101 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.533728D-01 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246869 3 H s 148 0.246490 8 H s + 42 0.192472 3 H s 149 0.192357 8 H s + 40 0.181934 3 H s 147 0.182200 8 H s + 14 -0.143123 1 Li s 73 0.058562 5 Li s + 131 0.058807 7 Li s 10 -0.052324 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.901265D-01 + MO Center= 2.8D-02, -1.3D+00, 3.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.259870 2 H s 52 0.256951 4 H s + 94 0.238788 6 Li s 6 0.197117 1 Li s + 31 0.168108 2 H s 51 0.166472 4 H s + 123 0.115064 7 Li s 65 0.114078 5 Li s + 30 0.112868 2 H s 50 0.111814 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.609093D-01 + MO Center= 4.3D-02, -1.3D+00, 1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.312707 4 H s 32 0.310917 2 H s + 51 -0.188282 4 H s 31 0.186976 2 H s + 65 -0.163019 5 Li s 123 0.161649 7 Li s + 50 -0.123199 4 H s 30 0.122301 2 H s + 73 0.069650 5 Li s 131 -0.069919 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.672386D-01 + MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.330611 1 Li s 102 -0.312116 6 Li s + 14 0.291061 1 Li s 65 0.226835 5 Li s + 123 0.227401 7 Li s 6 0.210320 1 Li s + 98 -0.196915 6 Li s 94 -0.154231 6 Li s + 66 -0.148689 5 Li px 126 -0.147016 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.442516D-01 + MO Center= -1.4D+00, -2.2D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.520039 5 Li s 131 -0.520510 7 Li s + 123 -0.319967 7 Li s 65 0.317709 5 Li s + 127 -0.313613 7 Li s 69 0.310734 5 Li s + 124 0.156359 7 Li px 68 -0.153001 5 Li pz + 17 0.142443 1 Li pz 15 -0.140132 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.299405D-01 + MO Center= 6.9D-01, -4.4D-01, 6.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.708758 6 Li s 69 0.308303 5 Li s + 127 0.306388 7 Li s 94 0.271356 6 Li s + 6 -0.230934 1 Li s 98 0.209136 6 Li s + 73 -0.199349 5 Li s 131 -0.197381 7 Li s + 10 -0.171046 1 Li s 99 0.166070 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.214381D-01 + MO Center= -2.0D-01, -2.3D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.165336 1 Li s 73 -1.074907 5 Li s + 131 -1.062426 7 Li s 98 0.430654 6 Li s + 16 0.253210 1 Li py 10 0.235933 1 Li s + 102 0.200947 6 Li s 76 -0.196399 5 Li pz + 33 -0.194214 2 H s 53 -0.192867 4 H s + + Vector 12 Occ=0.000000D+00 E=-1.149839D-01 + MO Center= 3.2D-01, -7.7D-01, 3.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.414968 6 Li s 14 -0.581471 1 Li s + 73 -0.429137 5 Li s 131 -0.430913 7 Li s + 99 0.277109 6 Li px 101 0.274595 6 Li pz + 94 0.249402 6 Li s 10 0.229297 1 Li s + 103 -0.189277 6 Li px 105 -0.185556 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.115697D-01 + MO Center= 2.3D-01, -3.0D-01, 2.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.114853 5 Li s 131 -2.121148 7 Li s + 17 0.698814 1 Li pz 15 -0.685555 1 Li px + 33 0.445665 2 H s 53 -0.446826 4 H s + 70 0.341213 5 Li px 130 -0.339996 7 Li pz + 76 0.322565 5 Li pz 132 -0.321708 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.434142D-02 + MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.437684 5 Li py 129 -0.439608 7 Li py + 73 0.387630 5 Li s 131 -0.376697 7 Li s + 17 0.258921 1 Li pz 15 -0.257137 1 Li px + 53 0.193807 4 H s 33 -0.190401 2 H s + 99 -0.181572 6 Li px 101 0.182023 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.172585D-02 + MO Center= 6.1D-01, -5.7D-01, 6.0D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.534894 6 Li s 14 2.374454 1 Li s + 43 0.610664 3 H s 150 -0.606343 8 H s + 100 -0.598021 6 Li py 104 -0.499993 6 Li py + 15 0.434788 1 Li px 17 0.426766 1 Li pz + 103 0.398679 6 Li px 105 0.390398 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.216116D-02 + MO Center= -9.2D-02, -2.3D-01, -8.6D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.689645 1 Li s 98 -0.554342 6 Li s + 33 -0.455710 2 H s 53 -0.456349 4 H s + 131 0.373344 7 Li s 73 0.369058 5 Li s + 102 -0.351902 6 Li s 72 0.331737 5 Li pz + 128 0.332528 7 Li px 12 -0.299153 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.868189D-02 + MO Center= -4.9D-01, -1.6D-01, -4.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.820266 7 Li s 69 -0.808593 5 Li s + 33 0.793172 2 H s 53 0.772215 4 H s + 102 -0.772310 6 Li s 16 -0.567188 1 Li py + 12 -0.540514 1 Li py 73 0.541529 5 Li s + 131 0.539043 7 Li s 128 -0.509457 7 Li px + + Vector 18 Occ=0.000000D+00 E=-7.552153D-02 + MO Center= 7.8D-01, -9.7D-01, 7.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.430342 4 H s 33 1.420913 2 H s + 101 -0.774640 6 Li pz 99 0.762067 6 Li px + 105 -0.620443 6 Li pz 103 0.601363 6 Li px + 72 0.530086 5 Li pz 128 -0.515873 7 Li px + 69 0.453389 5 Li s 127 -0.437794 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.144025D-02 + MO Center= -8.4D-01, -1.6D+00, -8.2D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.417507 1 Li s 102 -6.349353 6 Li s + 73 -1.822303 5 Li s 131 -1.821939 7 Li s + 103 0.922833 6 Li px 105 0.908545 6 Li pz + 98 0.873714 6 Li s 16 0.757113 1 Li py + 10 -0.731039 1 Li s 15 0.731048 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.001734D-02 + MO Center= -1.3D+00, 9.3D-02, -1.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.067037 1 Li s 131 -4.890740 7 Li s + 73 -4.830623 5 Li s 102 2.821757 6 Li s + 76 -0.928466 5 Li pz 132 -0.925577 7 Li px + 43 -0.918267 3 H s 104 0.860150 6 Li py + 150 0.831478 8 H s 33 -0.793279 2 H s + + Vector 21 Occ=0.000000D+00 E=-6.654767D-02 + MO Center= 5.9D-01, -1.7D+00, 6.2D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.808527 6 Li s 98 -1.019386 6 Li s + 150 0.727123 8 H s 73 -0.650697 5 Li s + 13 0.627852 1 Li pz 11 0.617889 1 Li px + 43 -0.609783 3 H s 76 -0.592164 5 Li pz + 104 0.575254 6 Li py 132 -0.576762 7 Li px + + Vector 22 Occ=0.000000D+00 E=-6.535766D-02 + MO Center= -2.5D+00, 1.0D+00, -2.5D+00, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.585252 5 Li s 131 -2.543341 7 Li s + 69 -1.415445 5 Li s 127 1.398924 7 Li s + 74 -0.791466 5 Li px 134 0.767200 7 Li pz + 53 0.337055 4 H s 33 -0.333709 2 H s + 72 -0.275076 5 Li pz 128 0.270744 7 Li px + + Vector 23 Occ=0.000000D+00 E=-6.314227D-02 + MO Center= 1.1D-01, 6.0D-01, 1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.308071 6 Li pz 103 -1.281839 6 Li px + 73 1.232100 5 Li s 131 -1.100916 7 Li s + 15 1.085594 1 Li px 17 -1.090677 1 Li pz + 76 1.071529 5 Li pz 132 -1.059715 7 Li px + 13 -0.798524 1 Li pz 134 -0.796814 7 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.993858D-02 + MO Center= -9.7D-01, 6.3D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.825906 1 Li s 73 -6.316765 5 Li s + 131 -6.342744 7 Li s 10 3.708735 1 Li s + 102 1.834610 6 Li s 76 -1.767641 5 Li pz + 132 -1.769584 7 Li px 134 1.491193 7 Li pz + 74 1.473617 5 Li px 69 -1.386193 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.749026D-02 + MO Center= -4.5D-01, -1.5D+00, -4.5D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.151893 1 Li s 73 -8.819946 5 Li s + 131 -8.861889 7 Li s 102 7.354434 6 Li s + 16 1.957109 1 Li py 15 -1.938537 1 Li px + 17 -1.879711 1 Li pz 134 1.788114 7 Li pz + 74 1.763615 5 Li px 76 -1.237033 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.501188D-02 + MO Center= 4.0D-01, -5.5D-01, 4.1D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.068690 6 Li s 14 -13.263257 1 Li s + 103 -3.923841 6 Li px 105 -3.886839 6 Li pz + 131 -3.845556 7 Li s 73 -3.719147 5 Li s + 15 -3.287139 1 Li px 10 -3.251348 1 Li s + 17 -3.143788 1 Li pz 98 2.583385 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.321418D-02 + MO Center= -1.1D+00, -3.3D+00, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.833826 5 Li s 131 -5.645603 7 Li s + 17 5.219232 1 Li pz 15 -5.070968 1 Li px + 103 1.617663 6 Li px 105 -1.567912 6 Li pz + 74 -0.991102 5 Li px 134 0.957823 7 Li pz + 72 -0.742691 5 Li pz 128 0.742695 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.942913D-02 + MO Center= -1.0D-01, -1.4D+00, -9.8D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.959357 1 Li pz 73 -3.940526 5 Li s + 131 3.891831 7 Li s 15 3.845713 1 Li px + 133 -1.654296 7 Li py 75 1.627499 5 Li py + 76 0.882947 5 Li pz 103 -0.883026 6 Li px + 132 -0.865391 7 Li px 105 0.849245 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.725336D-02 + MO Center= -2.1D-01, -1.2D+00, -2.2D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.697535 6 Li s 73 -5.433151 5 Li s + 131 -5.299667 7 Li s 14 3.096971 1 Li s + 132 -1.881324 7 Li px 76 -1.861831 5 Li pz + 98 1.316599 6 Li s 103 -1.229330 6 Li px + 16 1.214247 1 Li py 105 -1.195005 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.396134D-02 + MO Center= -6.9D-01, -2.2D+00, -7.0D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.599240 1 Li s 102 -11.831434 6 Li s + 73 -8.506164 5 Li s 131 -8.500312 7 Li s + 16 5.498300 1 Li py 15 3.607678 1 Li px + 17 3.598183 1 Li pz 103 1.957818 6 Li px + 105 1.932358 6 Li pz 10 1.856696 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.690810D-02 + MO Center= -5.8D-01, -1.4D+00, -5.7D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.524641 5 Li s 131 -40.576129 7 Li s + 17 16.371281 1 Li pz 15 -16.138932 1 Li px + 134 6.332266 7 Li pz 74 -6.222866 5 Li px + 75 -5.114876 5 Li py 133 5.068499 7 Li py + 76 4.279359 5 Li pz 132 -4.215559 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.632626D-02 + MO Center= 2.3D-01, -1.7D+00, 2.3D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.499995 6 Li s 131 -6.723234 7 Li s + 73 -6.353521 5 Li s 132 -2.959879 7 Li px + 76 -2.902788 5 Li pz 104 2.677163 6 Li py + 14 2.331810 1 Li s 10 1.919854 1 Li s + 98 -1.637358 6 Li s 103 -1.406311 6 Li px + + Vector 33 Occ=0.000000D+00 E=-3.257447D-02 + MO Center= 1.7D+00, -1.7D+00, 1.8D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.908358 5 Li s 103 -4.121696 6 Li px + 105 4.042388 6 Li pz 131 -3.439051 7 Li s + 134 -2.147420 7 Li pz 14 -2.042953 1 Li s + 74 1.827042 5 Li px 76 1.475150 5 Li pz + 132 -1.332214 7 Li px 33 1.202368 2 H s + + Vector 34 Occ=0.000000D+00 E=-3.204413D-02 + MO Center= -8.7D-01, -1.4D+00, -1.0D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 69.087667 1 Li s 131 -29.431196 7 Li s + 73 -28.974640 5 Li s 102 -9.327938 6 Li s + 16 7.610979 1 Li py 74 6.029349 5 Li px + 134 6.027817 7 Li pz 132 -4.123381 7 Li px + 76 -4.086264 5 Li pz 17 2.627470 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.768512D-02 + MO Center= -6.4D-01, -1.0D+00, -6.1D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.382796 1 Li s 102 -43.472868 6 Li s + 15 8.408998 1 Li px 17 8.051101 1 Li pz + 103 7.680974 6 Li px 105 7.501072 6 Li pz + 73 -4.247875 5 Li s 131 -3.314183 7 Li s + 16 1.771447 1 Li py 69 -1.770178 5 Li s + + Vector 36 Occ=0.000000D+00 E=-2.723841D-02 + MO Center= -1.5D+00, 4.6D-01, -1.5D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.773410 5 Li s 131 -32.685393 7 Li s + 17 9.300013 1 Li pz 15 -8.880832 1 Li px + 76 6.695641 5 Li pz 132 -6.651772 7 Li px + 134 3.775771 7 Li pz 75 -3.732159 5 Li py + 74 -3.686104 5 Li px 133 3.683053 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.400110D-02 + MO Center= 5.5D-01, 1.1D-01, 5.3D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.463856 1 Li s 102 6.238275 6 Li s + 98 -4.401808 6 Li s 131 -4.411002 7 Li s + 73 -4.156757 5 Li s 69 -3.996671 5 Li s + 127 -4.011630 7 Li s 12 2.172438 1 Li py + 14 1.969271 1 Li s 130 1.912688 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-2.214819D-02 + MO Center= -5.6D-01, -4.9D-01, -5.8D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.931694 6 Li s 73 -20.076018 5 Li s + 131 -19.230432 7 Li s 14 16.086882 1 Li s + 10 -4.727708 1 Li s 103 -4.665944 6 Li px + 105 -4.633353 6 Li pz 76 -4.488030 5 Li pz + 132 -4.309046 7 Li px 16 3.791392 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.003702D-02 + MO Center= 8.6D-01, -5.4D-01, 8.3D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.850508 6 Li s 14 -8.340778 1 Li s + 98 6.410513 6 Li s 33 -3.196793 2 H s + 53 -3.178823 4 H s 99 -2.677747 6 Li px + 101 -2.634242 6 Li pz 43 2.120330 3 H s + 17 -1.700582 1 Li pz 15 -1.669481 1 Li px + + Vector 40 Occ=0.000000D+00 E=-1.716372D-02 + MO Center= -4.3D-01, 1.4D+00, -4.3D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.801708 7 Li s 73 20.561075 5 Li s + 17 9.057514 1 Li pz 15 -8.869492 1 Li px + 69 -6.100618 5 Li s 127 6.064381 7 Li s + 13 -4.225662 1 Li pz 11 4.172471 1 Li px + 134 3.590134 7 Li pz 75 -3.510209 5 Li py + + Vector 41 Occ=0.000000D+00 E=-1.504274D-02 + MO Center= 1.0D+00, 1.2D+00, 1.0D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.080606 1 Li s 102 -20.084432 6 Li s + 73 -10.518755 5 Li s 131 -10.137686 7 Li s + 16 5.165324 1 Li py 98 -3.514609 6 Li s + 103 3.411172 6 Li px 105 3.385224 6 Li pz + 74 3.169458 5 Li px 134 3.116963 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.787230D-03 + MO Center= -3.6D-01, -1.9D+00, -3.8D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.635394 5 Li s 131 -20.610873 7 Li s + 17 10.478618 1 Li pz 15 -10.209773 1 Li px + 133 3.172112 7 Li py 75 -3.139166 5 Li py + 134 2.582611 7 Li pz 74 -2.543544 5 Li px + 33 -2.015611 2 H s 53 1.937236 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.782147D-03 + MO Center= -2.1D-01, -4.6D-01, -2.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.976946 1 Li s 102 -7.423050 6 Li s + 69 3.926479 5 Li s 127 3.890209 7 Li s + 10 -3.374807 1 Li s 128 1.909265 7 Li px + 72 1.867967 5 Li pz 15 1.834004 1 Li px + 73 -1.756002 5 Li s 53 -1.662657 4 H s + + Vector 44 Occ=0.000000D+00 E= 7.833783D-03 + MO Center= 3.7D-01, -2.1D+00, 3.5D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.857948 1 Li s 73 -17.574976 5 Li s + 131 -17.345267 7 Li s 102 13.001753 6 Li s + 98 -7.969476 6 Li s 10 5.229917 1 Li s + 16 3.802876 1 Li py 76 -3.718024 5 Li pz + 132 -3.654215 7 Li px 33 3.396760 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.260483D-02 + MO Center= 1.8D-01, 8.7D-01, 1.3D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.250829 1 Li s 102 -12.998851 6 Li s + 73 -7.620525 5 Li s 131 -7.487506 7 Li s + 10 -6.271886 1 Li s 98 3.915005 6 Li s + 15 2.874568 1 Li px 17 2.734996 1 Li pz + 103 2.686241 6 Li px 105 2.699556 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.316147D-02 + MO Center= -1.1D+00, -1.9D+00, -1.0D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.519818 1 Li pz 11 1.430086 1 Li px + 17 1.234805 1 Li pz 103 1.214873 6 Li px + 105 -1.169161 6 Li pz 15 -1.112528 1 Li px + 128 1.025246 7 Li px 72 -1.013945 5 Li pz + 127 0.985325 7 Li s 69 -0.854832 5 Li s + + Vector 47 Occ=0.000000D+00 E= 1.910594D-02 + MO Center= -2.0D-01, -1.6D+00, -1.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.852917 5 Li s 131 -13.742799 7 Li s + 33 -6.745888 2 H s 53 6.666861 4 H s + 15 -3.306839 1 Li px 17 3.254931 1 Li pz + 127 2.886067 7 Li s 69 -2.801916 5 Li s + 76 2.581603 5 Li pz 132 -2.554005 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.059639D-02 + MO Center= -1.2D+00, -7.2D-01, -1.2D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.447678 1 Li s 131 -9.490802 7 Li s + 73 -9.255795 5 Li s 102 -6.040557 6 Li s + 10 -4.311589 1 Li s 16 3.956333 1 Li py + 17 3.666950 1 Li pz 15 3.647378 1 Li px + 132 -2.358850 7 Li px 76 -2.328889 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.660361D-02 + MO Center= -2.1D-01, -8.5D-01, -1.7D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.858410 7 Li s 73 2.800015 5 Li s + 103 -2.044228 6 Li px 105 1.999987 6 Li pz + 101 -1.920535 6 Li pz 99 1.901432 6 Li px + 127 1.417226 7 Li s 69 -1.349967 5 Li s + 128 1.216573 7 Li px 72 -1.190646 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.772725D-02 + MO Center= -1.0D-02, -1.0D+00, -2.4D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.901364 6 Li s 14 -19.868416 1 Li s + 98 -9.405092 6 Li s 103 -3.812939 6 Li px + 105 -3.779348 6 Li pz 69 3.620950 5 Li s + 127 3.567198 7 Li s 15 -3.203006 1 Li px + 17 -3.151651 1 Li pz 10 2.686025 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.271112D-02 + MO Center= -3.3D-01, -8.0D-01, -3.3D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.920505 6 Li s 131 -4.360682 7 Li s + 73 -4.008516 5 Li s 98 3.156725 6 Li s + 10 -2.637907 1 Li s 14 2.287771 1 Li s + 100 2.006028 6 Li py 43 1.804604 3 H s + 53 1.766480 4 H s 33 1.720039 2 H s + + Vector 52 Occ=0.000000D+00 E= 3.864600D-02 + MO Center= -6.6D-01, -4.6D-01, -6.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 30.797020 5 Li s 131 -30.658426 7 Li s + 17 10.556076 1 Li pz 15 -10.362021 1 Li px + 69 -4.557530 5 Li s 127 4.540591 7 Li s + 76 4.243836 5 Li pz 132 -4.182837 7 Li px + 134 4.092267 7 Li pz 74 -4.034411 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.116228D-02 + MO Center= -4.4D-01, -2.0D+00, -4.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.660207 1 Li s 102 -13.718444 6 Li s + 131 -13.672185 7 Li s 73 -13.544090 5 Li s + 33 4.836221 2 H s 53 4.835321 4 H s + 98 -3.711438 6 Li s 16 3.487989 1 Li py + 10 -3.193466 1 Li s 17 2.743516 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.158089D-02 + MO Center= -3.4D-01, -1.8D+00, -3.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.591284 1 Li s 73 -11.702627 5 Li s + 131 -11.739172 7 Li s 10 -9.153345 1 Li s + 33 -5.488067 2 H s 53 -5.442243 4 H s + 98 4.570928 6 Li s 102 -4.413205 6 Li s + 69 4.157068 5 Li s 127 4.168486 7 Li s + + Vector 55 Occ=0.000000D+00 E= 5.321429D-02 + MO Center= -1.0D+00, -5.8D-01, -1.0D+00, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.466002 1 Li s 14 -6.834675 1 Li s + 131 6.145881 7 Li s 73 5.853245 5 Li s + 102 -5.475996 6 Li s 127 -4.304563 7 Li s + 69 -4.199923 5 Li s 98 3.642626 6 Li s + 12 3.335599 1 Li py 16 -2.355537 1 Li py + + Vector 56 Occ=0.000000D+00 E= 5.755389D-02 + MO Center= 3.6D-02, -4.8D-01, 9.3D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.001562 5 Li s 131 -11.688155 7 Li s + 69 -4.537404 5 Li s 33 -4.458910 2 H s + 53 4.457718 4 H s 127 4.388783 7 Li s + 17 3.133303 1 Li pz 15 -3.109311 1 Li px + 76 2.568531 5 Li pz 132 -2.502229 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.588873D-02 + MO Center= -5.6D-01, -1.1D+00, -5.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.118490 6 Li s 14 8.558858 1 Li s + 33 -6.633307 2 H s 53 -6.620306 4 H s + 10 5.457911 1 Li s 11 2.690313 1 Li px + 13 2.604960 1 Li pz 127 2.077156 7 Li s + 69 2.011352 5 Li s 103 1.671696 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.889888D-02 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.867374 6 Li s 14 -5.609488 1 Li s + 73 -5.205225 5 Li s 150 -5.056967 8 H s + 43 4.898079 3 H s 131 -4.896064 7 Li s + 33 -2.671537 2 H s 53 -2.646177 4 H s + 42 -2.612774 3 H s 149 2.582542 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.074207D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.766038 5 Li s 131 -6.710240 7 Li s + 69 -5.494707 5 Li s 127 5.499364 7 Li s + 13 -4.031460 1 Li pz 11 3.918480 1 Li px + 15 -3.372801 1 Li px 17 3.384683 1 Li pz + 130 -1.923816 7 Li pz 70 1.895454 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.241401D-02 + MO Center= 1.8D-01, -7.6D-01, 1.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.298365 1 Li s 98 -6.722431 6 Li s + 10 5.267134 1 Li s 131 -4.977450 7 Li s + 73 -4.837528 5 Li s 69 -2.970444 5 Li s + 53 2.937658 4 H s 33 2.899297 2 H s + 127 -2.851867 7 Li s 99 2.090122 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.131171D-01 + MO Center= -6.8D-01, -6.1D-01, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.692620 7 Li s 73 1.643088 5 Li s + 33 1.027084 2 H s 53 -1.002314 4 H s + 52 0.934087 4 H s 32 -0.919479 2 H s + 13 -0.734579 1 Li pz 11 0.714819 1 Li px + 17 0.617705 1 Li pz 15 -0.608773 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.196863D-01 + MO Center= -2.0D-01, -1.0D+00, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.822647 1 Li s 102 -2.928856 6 Li s + 53 2.489763 4 H s 33 2.365876 2 H s + 69 -1.311719 5 Li s 127 -1.311141 7 Li s + 94 -0.963356 6 Li s 15 0.846271 1 Li px + 17 0.805785 1 Li pz 73 -0.737702 5 Li s + + Vector 63 Occ=0.000000D+00 E= 1.265673D-01 + MO Center= -2.8D-02, -1.0D+00, -3.6D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.909481 2 H s 53 -4.800969 4 H s + 13 -1.475438 1 Li pz 11 1.434210 1 Li px + 52 0.840881 4 H s 32 -0.835279 2 H s + 7 -0.581130 1 Li px 9 0.583071 1 Li pz + 123 -0.581925 7 Li s 65 0.572978 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.452266D-01 + MO Center= -5.7D-01, -9.3D-01, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.297576 1 Li s 98 -1.559473 6 Li s + 53 1.511114 4 H s 33 1.487013 2 H s + 69 -1.430527 5 Li s 127 -1.416489 7 Li s + 14 -1.134590 1 Li s 6 -0.837790 1 Li s + 73 0.725029 5 Li s 131 0.696714 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.591166D-01 + MO Center= -7.2D-01, -6.2D-01, -7.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.869441 5 Li s 131 -3.814057 7 Li s + 33 -2.768498 2 H s 53 2.731795 4 H s + 17 1.746142 1 Li pz 15 -1.720556 1 Li px + 85 -0.877848 5 Li dxz 143 0.872557 7 Li dxz + 69 -0.819786 5 Li s 127 0.810633 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.697925D-01 + MO Center= -5.3D-01, -7.3D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.298846 1 Li s 98 -3.902341 6 Li s + 33 2.719336 2 H s 53 2.682166 4 H s + 69 -1.991739 5 Li s 127 -1.996597 7 Li s + 12 1.353414 1 Li py 14 1.137210 1 Li s + 84 1.114904 5 Li dxy 145 1.103368 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.731423D-01 + MO Center= 1.5D-01, -9.2D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.114560 7 Li s 73 1.085081 5 Li s + 116 -0.930671 6 Li dyz 113 0.913639 6 Li dxy + 142 0.848233 7 Li dxy 87 -0.835649 5 Li dyz + 84 -0.651865 5 Li dxy 145 0.654484 7 Li dyz + 11 0.605641 1 Li px 13 -0.606688 1 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.992975D-01 + MO Center= 3.3D-02, -8.7D-01, 3.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.815868 6 Li s 10 3.724333 1 Li s + 98 -3.132105 6 Li s 33 2.162410 2 H s + 53 2.137602 4 H s 73 -1.692973 5 Li s + 131 -1.656205 7 Li s 69 -1.322152 5 Li s + 127 -1.311781 7 Li s 14 -1.238737 1 Li s + + Vector 69 Occ=0.000000D+00 E= 2.099604D-01 + MO Center= 3.2D-03, -1.2D+00, 5.7D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.541143 1 Li s 33 3.737115 2 H s + 53 3.703212 4 H s 69 -2.906897 5 Li s + 127 -2.913002 7 Li s 73 -2.334306 5 Li s + 102 -2.309645 6 Li s 131 -2.304903 7 Li s + 10 1.662911 1 Li s 114 1.497581 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.205325D-01 + MO Center= 2.7D-01, -1.1D+00, 2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.474902 6 Li s 14 5.280119 1 Li s + 131 -2.632889 7 Li s 53 2.497337 4 H s + 73 -2.506638 5 Li s 33 2.399655 2 H s + 10 -1.852008 1 Li s 69 1.635110 5 Li s + 127 1.584531 7 Li s 101 1.509260 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.227472D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.365228 2 H s 73 -2.357012 5 Li s + 53 -2.249235 4 H s 131 2.202236 7 Li s + 15 1.565523 1 Li px 17 -1.555287 1 Li pz + 127 1.242008 7 Li s 69 -1.169927 5 Li s + 84 -0.978181 5 Li dxy 145 0.980319 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.454234D-01 + MO Center= -1.4D-01, -1.2D+00, -1.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.152911 2 H s 53 -3.005187 4 H s + 73 -2.352325 5 Li s 131 2.309374 7 Li s + 32 2.014080 2 H s 52 -1.982623 4 H s + 69 1.893823 5 Li s 127 -1.887834 7 Li s + 9 -1.165990 1 Li pz 7 1.099104 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.473135D-01 + MO Center= -2.5D-01, -1.3D+00, -2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.636195 6 Li s 53 -4.253245 4 H s + 33 -4.178007 2 H s 14 -3.390949 1 Li s + 6 1.891525 1 Li s 102 1.416445 6 Li s + 99 -1.245172 6 Li px 101 -1.214380 6 Li pz + 7 1.038135 1 Li px 113 -1.040968 6 Li dxy + + Vector 74 Occ=0.000000D+00 E= 2.622067D-01 + MO Center= -8.0D-01, -1.2D+00, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.322189 1 Li dxx 29 -1.327389 1 Li dzz + 52 -1.247527 4 H s 32 1.196095 2 H s + 127 0.870411 7 Li s 69 -0.846544 5 Li s + 53 0.684991 4 H s 33 -0.679682 2 H s + 128 0.602407 7 Li px 72 -0.594294 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.775241D-01 + MO Center= -5.2D-01, -8.0D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.238112 1 Li s 102 -4.724544 6 Li s + 10 2.557431 1 Li s 33 -2.337707 2 H s + 53 -2.295348 4 H s 131 -2.245301 7 Li s + 73 -2.231882 5 Li s 98 1.223395 6 Li s + 25 1.094762 1 Li dxy 28 1.090095 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.870688D-01 + MO Center= 2.5D-01, -9.4D-01, 2.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.585986 1 Li s 73 -4.567306 5 Li s + 131 -4.537474 7 Li s 33 4.303612 2 H s + 53 4.278422 4 H s 94 -4.168610 6 Li s + 32 4.081897 2 H s 52 4.014005 4 H s + 10 -3.016846 1 Li s 95 2.820369 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.096390D-01 + MO Center= 7.7D-02, -1.1D+00, 5.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.921518 1 Li s 102 -8.929273 6 Li s + 10 -6.559961 1 Li s 94 3.901605 6 Li s + 6 -3.712549 1 Li s 98 3.710838 6 Li s + 7 -3.259343 1 Li px 9 -3.194020 1 Li pz + 95 -2.988428 6 Li px 97 -2.981750 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.138179D-01 + MO Center= -1.6D-01, -1.1D+00, -1.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.624128 5 Li s 131 -7.621604 7 Li s + 53 5.402649 4 H s 33 -5.372099 2 H s + 32 -5.058920 2 H s 52 5.077268 4 H s + 65 -3.111418 5 Li s 68 -3.096196 5 Li pz + 123 3.091280 7 Li s 124 3.060922 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.417581D-01 + MO Center= 5.6D-02, -5.0D-01, 4.6D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.137778 6 Li s 73 -3.164260 5 Li s + 131 -3.153229 7 Li s 26 2.989823 1 Li dxz + 65 2.935187 5 Li s 123 2.933594 7 Li s + 10 -2.893344 1 Li s 94 -2.499968 6 Li s + 127 2.280371 7 Li s 69 2.258353 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.544828D-01 + MO Center= 5.8D-02, 1.9D+00, 7.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.236988 1 Li s 73 -3.850281 5 Li s + 131 -3.774807 7 Li s 102 -3.145647 6 Li s + 6 -2.872916 1 Li s 10 -1.966431 1 Li s + 98 1.765659 6 Li s 127 1.637251 7 Li s + 69 1.604991 5 Li s 33 -1.564986 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.606865D-01 + MO Center= -4.9D-01, -4.4D-01, -5.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.433513 5 Li s 131 -9.449578 7 Li s + 9 -3.359239 1 Li pz 7 3.269978 1 Li px + 17 2.977136 1 Li pz 15 -2.907786 1 Li px + 65 -2.549300 5 Li s 123 2.501309 7 Li s + 66 2.327498 5 Li px 126 -2.310428 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.657460D-01 + MO Center= -3.9D-01, 7.8D-02, -2.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.895238 1 Li s 10 -2.526105 1 Li s + 6 -2.116692 1 Li s 102 -1.666528 6 Li s + 98 1.654174 6 Li s 123 -1.643855 7 Li s + 65 -1.524426 5 Li s 27 1.207317 1 Li dyy + 33 -0.965789 2 H s 144 0.902706 7 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.693543D-01 + MO Center= -6.9D-01, -9.8D-01, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.644957 7 Li s 73 2.517221 5 Li s + 69 1.194381 5 Li s 13 1.148521 1 Li pz + 11 -1.135255 1 Li px 127 -1.126548 7 Li s + 70 -0.857604 5 Li px 130 0.839575 7 Li pz + 53 -0.783912 4 H s 33 0.737941 2 H s + + Vector 84 Occ=0.000000D+00 E= 3.819510D-01 + MO Center= -1.7D-01, -7.7D-01, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.397235 1 Li s 102 -4.143912 6 Li s + 73 -3.021980 5 Li s 131 -2.982103 7 Li s + 52 1.671005 4 H s 32 1.644064 2 H s + 98 -1.101213 6 Li s 16 1.069940 1 Li py + 68 -1.050045 5 Li pz 124 -1.041771 7 Li px + + Vector 85 Occ=0.000000D+00 E= 3.829118D-01 + MO Center= 1.9D-01, -1.0D+00, 2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.670101 2 H s 53 0.668894 4 H s + 32 0.648335 2 H s 97 -0.588235 6 Li pz + 95 0.584721 6 Li px 52 -0.572735 4 H s + 31 -0.557894 2 H s 93 0.549974 6 Li pz + 73 -0.542534 5 Li s 51 0.533912 4 H s + + Vector 86 Occ=0.000000D+00 E= 3.909480D-01 + MO Center= -4.1D-01, -7.8D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.070078 7 Li s 73 3.052218 5 Li s + 9 1.594134 1 Li pz 7 -1.581953 1 Li px + 65 -1.477237 5 Li s 123 1.463536 7 Li s + 83 1.383948 5 Li dxx 146 -1.388562 7 Li dzz + 66 -1.220993 5 Li px 126 1.215844 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.940517D-01 + MO Center= -3.5D-01, -1.4D+00, -3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.309497 1 Li s 73 -3.743377 5 Li s + 131 -3.747847 7 Li s 94 -2.673523 6 Li s + 33 -2.228597 2 H s 53 -2.231793 4 H s + 112 2.130213 6 Li dxx 117 2.128938 6 Li dzz + 115 1.892357 6 Li dyy 7 -1.603128 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.018590D-01 + MO Center= -2.8D-01, -5.2D-01, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.762399 2 H s 53 2.735998 4 H s + 98 -2.064393 6 Li s 26 1.029669 1 Li dxz + 125 1.018015 7 Li py 67 1.012517 5 Li py + 94 -0.989391 6 Li s 95 0.864641 6 Li px + 97 0.848477 6 Li pz 6 0.817947 1 Li s + + Vector 89 Occ=0.000000D+00 E= 4.071822D-01 + MO Center= 2.3D-01, -9.8D-01, 2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.532196 1 Li s 102 -4.181876 6 Li s + 96 1.318105 6 Li py 73 -1.097141 5 Li s + 131 -1.101968 7 Li s 10 -1.052223 1 Li s + 65 -0.977307 5 Li s 123 -0.968046 7 Li s + 92 -0.957295 6 Li py 8 -0.948796 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.199370D-01 + MO Center= -8.5D-01, -9.7D-01, -8.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.933134 1 Li pz 7 2.891880 1 Li px + 33 -2.329629 2 H s 53 2.329323 4 H s + 73 -2.134463 5 Li s 131 2.139154 7 Li s + 146 1.953200 7 Li dzz 83 -1.931026 5 Li dxx + 13 1.862165 1 Li pz 11 -1.839207 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.286014D-01 + MO Center= -7.6D-02, -1.3D+00, -7.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.927737 1 Li s 26 -4.449851 1 Li dxz + 7 -3.402979 1 Li px 9 -3.317137 1 Li pz + 95 -3.186952 6 Li px 97 -3.105384 6 Li pz + 114 2.820313 6 Li dxz 112 2.546153 6 Li dxx + 117 2.486862 6 Li dzz 73 -2.290627 5 Li s + + Vector 92 Occ=0.000000D+00 E= 4.470601D-01 + MO Center= -6.8D-01, -1.7D+00, -6.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.296639 1 Li s 131 -3.142354 7 Li s + 73 -3.101560 5 Li s 32 -2.929855 2 H s + 102 -2.807775 6 Li s 52 -2.788458 4 H s + 8 -1.853295 1 Li py 6 -1.840443 1 Li s + 68 1.306046 5 Li pz 124 1.247674 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.519711D-01 + MO Center= 7.8D-03, -1.0D+00, -2.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.374214 2 H s 52 -4.357868 4 H s + 9 -3.627722 1 Li pz 7 3.551563 1 Li px + 97 -2.430304 6 Li pz 95 2.404097 6 Li px + 69 1.750213 5 Li s 127 -1.752897 7 Li s + 13 1.631724 1 Li pz 11 -1.607656 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.610621D-01 + MO Center= -5.0D-01, -1.2D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.555733 4 H s 32 4.400619 2 H s + 98 -1.904928 6 Li s 68 -1.887283 5 Li pz + 124 -1.878336 7 Li px 33 1.731020 2 H s + 53 1.723907 4 H s 102 1.682030 6 Li s + 6 1.657335 1 Li s 88 -1.627636 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.694565D-01 + MO Center= 4.2D-01, 3.1D+00, 4.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.018360 7 Li s 73 1.992619 5 Li s + 127 1.408260 7 Li s 69 -1.379877 5 Li s + 52 -1.329907 4 H s 32 1.319580 2 H s + 9 -1.290028 1 Li pz 7 1.277609 1 Li px + 95 0.582058 6 Li px 97 -0.582303 6 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.764585D-01 + MO Center= -4.0D-01, -1.7D-01, -3.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.690377 1 Li dzz 24 3.660044 1 Li dxx + 6 -2.482306 1 Li s 10 -2.252709 1 Li s + 27 2.200350 1 Li dyy 98 1.836530 6 Li s + 95 1.779017 6 Li px 97 1.784211 6 Li pz + 9 1.688222 1 Li pz 7 1.662084 1 Li px + + Vector 97 Occ=0.000000D+00 E= 4.949727D-01 + MO Center= -8.2D-02, -1.3D+00, -7.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.483260 2 H s 52 -4.425505 4 H s + 124 -2.112357 7 Li px 68 2.098593 5 Li pz + 141 -1.844988 7 Li dxx 88 1.829787 5 Li dzz + 53 1.622788 4 H s 33 -1.584910 2 H s + 131 1.314144 7 Li s 73 -1.302945 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.112568D-01 + MO Center= 1.7D-01, 1.4D+00, 1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.844960 6 Li s 33 -3.073292 2 H s + 53 -3.066914 4 H s 102 -2.829971 6 Li s + 29 -2.346934 1 Li dzz 24 -2.319077 1 Li dxx + 8 -1.807706 1 Li py 32 1.796546 2 H s + 52 1.761857 4 H s 73 1.604118 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.244991D-01 + MO Center= 4.1D-01, 2.9D+00, 4.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.250683 6 Li s 14 -5.256597 1 Li s + 42 -3.588773 3 H s 149 3.338936 8 H s + 43 3.190405 3 H s 150 -3.134256 8 H s + 10 1.467298 1 Li s 103 -1.164861 6 Li px + 105 -1.152765 6 Li pz 41 1.050146 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.521574D-01 + MO Center= -4.6D-02, -2.3D-01, -4.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.859072 6 Li s 14 -2.759429 1 Li s + 26 2.571840 1 Li dxz 33 -2.572888 2 H s + 53 -2.568174 4 H s 95 2.553910 6 Li px + 97 2.510936 6 Li pz 98 2.443166 6 Li s + 10 -2.428546 1 Li s 7 1.998457 1 Li px + + Vector 101 Occ=0.000000D+00 E= 5.850441D-01 + MO Center= 6.3D-02, -1.1D+00, 1.2D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.052742 6 Li s 14 3.353836 1 Li s + 131 -2.981350 7 Li s 73 -2.812377 5 Li s + 102 2.811963 6 Li s 53 2.711975 4 H s + 33 2.541503 2 H s 98 -2.503659 6 Li s + 6 2.301586 1 Li s 52 -2.110484 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.861049D-01 + MO Center= -5.2D-01, -1.3D+00, -4.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.992064 1 Li pz 7 2.896357 1 Li px + 73 -2.515190 5 Li s 131 2.296685 7 Li s + 33 2.283119 2 H s 65 -2.111171 5 Li s + 53 -2.097400 4 H s 123 2.074731 7 Li s + 32 -2.033254 2 H s 127 -1.931968 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.166684D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.114992 4 H s 32 3.095459 2 H s + 73 1.270801 5 Li s 131 -1.266239 7 Li s + 69 -1.216080 5 Li s 127 1.220902 7 Li s + 65 1.094210 5 Li s 123 -1.086894 7 Li s + 97 -0.961835 6 Li pz 95 0.925625 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.334328D-01 + MO Center= 9.4D-02, -1.1D+00, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.566834 6 Li s 32 -2.106514 2 H s + 52 -2.049012 4 H s 14 1.625351 1 Li s + 123 1.212845 7 Li s 95 -1.205375 6 Li px + 65 1.181656 5 Li s 97 -1.177307 6 Li pz + 98 -1.174083 6 Li s 124 0.908749 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.813440D-01 + MO Center= -1.3D-01, -1.4D+00, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.569868 2 H s 52 -2.538780 4 H s + 9 -2.240966 1 Li pz 7 2.221220 1 Li px + 24 1.282915 1 Li dxx 29 -1.264033 1 Li dzz + 25 0.925836 1 Li dxy 28 -0.925681 1 Li dyz + 95 0.833610 6 Li px 97 -0.822443 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.107218D-01 + MO Center= 4.4D-01, 2.7D+00, 4.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.305632 6 Li s 14 1.227260 1 Li s + 6 -1.023417 1 Li s 94 0.722125 6 Li s + 148 0.676578 8 H s 41 0.651271 3 H s + 9 -0.642990 1 Li pz 149 -0.591836 8 H s + 7 -0.582719 1 Li px 47 -0.580540 3 H px + + Vector 107 Occ=0.000000D+00 E= 8.123438D-01 + MO Center= 4.2D-02, -1.2D+00, 1.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.837537 4 H s 32 1.822510 2 H s + 65 1.082619 5 Li s 123 -1.072401 7 Li s + 7 0.935428 1 Li px 9 -0.922945 1 Li pz + 127 -0.853921 7 Li s 69 0.841780 5 Li s + 24 0.736651 1 Li dxx 29 -0.725196 1 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.320331D-01 + MO Center= 1.9D-01, 9.7D-01, 1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.657858 4 H s 32 1.642655 2 H s + 6 -1.482750 1 Li s 33 -1.158211 2 H s + 53 -1.160300 4 H s 65 -0.937965 5 Li s + 123 -0.909530 7 Li s 27 0.655846 1 Li dyy + 155 -0.640243 8 H py 48 0.607410 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.359591D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.847755 3 H px 49 -0.846629 3 H pz + 154 -0.838132 8 H px 156 0.836325 8 H pz + 131 -0.729332 7 Li s 73 0.719537 5 Li s + 69 -0.249742 5 Li s 127 0.240534 7 Li s + 15 -0.166389 1 Li px 17 0.166553 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.473738D-01 + MO Center= 3.7D-01, 2.1D+00, 3.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.183189 6 Li s 52 1.429579 4 H s + 32 1.398354 2 H s 14 1.298497 1 Li s + 102 -1.286156 6 Li s 10 -1.058162 1 Li s + 48 -0.999102 3 H py 155 0.990831 8 H py + 33 -0.963956 2 H s 53 -0.967620 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.822422D-01 + MO Center= -6.5D-03, -1.1D+00, -8.8D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.475962 6 Li s 33 1.397575 2 H s + 53 1.382524 4 H s 65 -1.087789 5 Li s + 123 -1.080984 7 Li s 115 -0.928592 6 Li dyy + 32 -0.889432 2 H s 52 -0.864354 4 H s + 6 0.795975 1 Li s 127 -0.623292 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.121456D+00 + MO Center= -7.8D-01, -4.3D-01, -7.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.058030 7 Li dyz 78 1.020234 5 Li dxy + 79 0.743120 5 Li dxz 137 -0.727955 7 Li dxz + 145 0.504420 7 Li dyz 84 -0.482585 5 Li dxy + 85 -0.398491 5 Li dxz 143 0.391316 7 Li dxz + 13 -0.315193 1 Li pz 11 0.313125 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127000D+00 + MO Center= -6.9D-01, -5.0D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.556140 1 Li s 6 3.459642 1 Li s + 73 1.376156 5 Li s 131 1.367115 7 Li s + 78 1.357757 5 Li dxy 139 1.333550 7 Li dyz + 27 -1.061772 1 Li dyy 84 -0.808908 5 Li dxy + 145 -0.798352 7 Li dyz 102 0.684035 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.132798D+00 + MO Center= -7.4D-01, -4.6D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.769471 7 Li dxz 79 0.721564 5 Li dxz + 77 0.642154 5 Li dxx 140 -0.640559 7 Li dzz + 33 0.412886 2 H s 53 -0.397805 4 H s + 138 0.390070 7 Li dyy 80 -0.380812 5 Li dyy + 143 0.365848 7 Li dxz 85 -0.338446 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.144026D+00 + MO Center= -1.8D-03, -8.3D-01, -4.8D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252825 1 Li s 10 1.256501 1 Li s + 98 -1.015217 6 Li s 14 -0.880304 1 Li s + 107 -0.865196 6 Li dxy 110 -0.853701 6 Li dyz + 79 -0.700641 5 Li dxz 137 -0.702165 7 Li dxz + 32 -0.678705 2 H s 52 -0.676652 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.149244D+00 + MO Center= 3.9D-01, -1.1D+00, 3.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.940143 1 Li s 10 2.076891 1 Li s + 94 -2.018659 6 Li s 98 -1.999668 6 Li s + 102 1.622658 6 Li s 123 -1.614263 7 Li s + 65 -1.503619 5 Li s 27 -1.360155 1 Li dyy + 33 1.299615 2 H s 53 1.205142 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.154163D+00 + MO Center= 2.1D-01, -9.5D-01, 8.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.169119 1 Li s 94 -2.814766 6 Li s + 65 -2.016614 5 Li s 123 -1.869249 7 Li s + 98 -1.716118 6 Li s 115 1.315875 6 Li dyy + 53 1.046958 4 H s 33 0.973920 2 H s + 27 -0.932637 1 Li dyy 10 0.894277 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.155631D+00 + MO Center= 2.2D-01, -7.8D-01, -3.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.125309 1 Li s 53 -2.116676 4 H s + 123 -1.822466 7 Li s 10 1.670174 1 Li s + 94 1.605800 6 Li s 131 1.379278 7 Li s + 65 1.002094 5 Li s 52 -0.907745 4 H s + 111 -0.802243 6 Li dzz 14 -0.792485 1 Li s + + Vector 119 Occ=0.000000D+00 E= 1.155742D+00 + MO Center= -3.9D-01, -7.8D-01, 2.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -2.156796 2 H s 6 1.969115 1 Li s + 65 -1.939893 5 Li s 10 1.549503 1 Li s + 94 1.515115 6 Li s 73 1.407111 5 Li s + 123 1.214271 7 Li s 32 -0.926831 2 H s + 106 -0.820290 6 Li dxx 117 -0.785352 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.170576D+00 + MO Center= 5.4D-01, -1.1D+00, 5.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.833017 2 H s 53 -1.832498 4 H s + 32 1.505341 2 H s 52 -1.491115 4 H s + 110 -1.156649 6 Li dyz 107 1.149098 6 Li dxy + 131 0.912515 7 Li s 73 -0.899810 5 Li s + 97 -0.766963 6 Li pz 95 0.749233 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.173819D+00 + MO Center= 2.5D-01, -1.0D+00, 2.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.777743 7 Li s 14 1.730209 1 Li s + 65 -1.681302 5 Li s 108 -1.494571 6 Li dxz + 53 1.385638 4 H s 33 1.369055 2 H s + 114 1.246423 6 Li dxz 98 -1.096952 6 Li s + 102 -0.767407 6 Li s 127 -0.630508 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174928D+00 + MO Center= -1.8D-01, -7.4D-01, -1.5D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.447621 5 Li s 123 -1.398231 7 Li s + 131 1.269042 7 Li s 73 -1.252736 5 Li s + 69 0.960864 5 Li s 127 -0.949442 7 Li s + 110 -0.769772 6 Li dyz 107 0.755199 6 Li dxy + 86 -0.719585 5 Li dyy 144 0.720012 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.187489D+00 + MO Center= -7.1D-01, -4.9D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.160716 5 Li s 123 -2.150861 7 Li s + 73 -1.532520 5 Li s 131 1.527938 7 Li s + 69 0.946366 5 Li s 127 -0.938347 7 Li s + 32 0.804615 2 H s 52 -0.803459 4 H s + 81 0.800426 5 Li dyz 136 -0.782995 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.202983D+00 + MO Center= -5.5D-01, -6.7D-01, -5.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.939003 1 Li s 98 1.745553 6 Li s + 33 -1.482055 2 H s 53 -1.476887 4 H s + 14 -0.913237 1 Li s 6 0.822986 1 Li s + 95 -0.764938 6 Li px 97 -0.749499 6 Li pz + 112 0.732143 6 Li dxx 117 0.724823 6 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.218174D+00 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.102331 6 Li s 65 -2.709700 5 Li s + 123 -2.670718 7 Li s 115 -1.824880 6 Li dyy + 117 -1.700630 6 Li dzz 112 -1.691781 6 Li dxx + 6 -1.522083 1 Li s 26 -1.510994 1 Li dxz + 20 1.237696 1 Li dxz 98 1.189490 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.252992D+00 + MO Center= -8.8D-01, -1.6D+00, -8.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.682686 6 Li s 10 1.642556 1 Li s + 19 -1.386133 1 Li dxy 22 -1.362438 1 Li dyz + 32 0.897914 2 H s 52 0.896217 4 H s + 25 0.859646 1 Li dxy 28 0.844531 1 Li dyz + 65 -0.771139 5 Li s 123 -0.758746 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.285880D+00 + MO Center= -8.9D-01, -1.5D+00, -8.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.378929 7 Li s 65 2.354828 5 Li s + 9 1.415141 1 Li pz 7 -1.387650 1 Li px + 52 1.391651 4 H s 32 -1.379543 2 H s + 28 1.279444 1 Li dyz 25 -1.261375 1 Li dxy + 131 1.165784 7 Li s 73 -1.152674 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.293255D+00 + MO Center= -7.6D-01, -1.3D+00, -7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.481401 6 Li s 65 -2.921458 5 Li s + 123 -2.790120 7 Li s 14 -2.208305 1 Li s + 20 1.289738 1 Li dxz 26 -1.231824 1 Li dxz + 115 -1.084447 6 Li dyy 88 1.077391 5 Li dzz + 141 1.031526 7 Li dxx 83 1.020183 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.317353D+00 + MO Center= -8.4D-01, -1.5D+00, -8.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.388588 5 Li s 123 -3.397596 7 Li s + 131 1.246000 7 Li s 73 -1.228876 5 Li s + 28 1.184963 1 Li dyz 25 -1.173069 1 Li dxy + 22 -1.073906 1 Li dyz 19 1.063494 1 Li dxy + 86 -0.928488 5 Li dyy 144 0.929618 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.328198D+00 + MO Center= 5.5D-01, 3.5D+00, 5.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.400143 3 H s 148 -6.397576 8 H s + 47 2.817750 3 H px 49 2.815625 3 H pz + 154 2.817955 8 H px 156 2.815974 8 H pz + 102 -1.748929 6 Li s 14 1.264502 1 Li s + 149 -1.080986 8 H s 42 1.070106 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.379367D+00 + MO Center= -2.0D-01, -1.0D+00, -2.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.846616 5 Li s 123 1.810053 7 Li s + 26 -1.094199 1 Li dxz 20 0.871753 1 Li dxz + 83 -0.854053 5 Li dxx 146 -0.838341 7 Li dzz + 82 -0.800165 5 Li dzz 86 -0.785034 5 Li dyy + 135 -0.785048 7 Li dxx 144 -0.770470 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.426658D+00 + MO Center= 4.4D-02, -1.1D+00, 6.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.556470 7 Li s 65 5.509127 5 Li s + 146 2.161310 7 Li dzz 83 -2.141757 5 Li dxx + 144 2.008077 7 Li dyy 86 -1.993034 5 Li dyy + 141 1.895117 7 Li dxx 88 -1.885517 5 Li dzz + 135 1.369565 7 Li dxx 82 -1.357795 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482836D+00 + MO Center= -3.3D-01, -9.4D-01, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.345995 5 Li s 123 11.399329 7 Li s + 94 10.983616 6 Li s 6 10.174084 1 Li s + 88 -4.028822 5 Li dzz 141 -4.041398 7 Li dxx + 112 -3.890430 6 Li dxx 117 -3.893405 6 Li dzz + 83 -3.799318 5 Li dxx 146 -3.817570 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506660D+00 + MO Center= -7.0D-01, -4.8D-01, -6.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.353138 7 Li s 65 14.231176 5 Li s + 141 4.933130 7 Li dxx 88 -4.893247 5 Li dzz + 146 4.750855 7 Li dzz 83 -4.707191 5 Li dxx + 144 4.662679 7 Li dyy 86 -4.627546 5 Li dyy + 140 2.521564 7 Li dzz 77 -2.503511 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.533718D+00 + MO Center= 5.0D-01, -1.1D+00, 4.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.738976 6 Li s 65 -8.730834 5 Li s + 123 -8.526535 7 Li s 112 -6.676907 6 Li dxx + 117 -6.663401 6 Li dzz 115 -6.057831 6 Li dyy + 109 -3.477632 6 Li dyy 90 -3.294909 6 Li s + 88 3.097827 5 Li dzz 141 3.021608 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.607203D+00 + MO Center= -8.3D-01, -1.4D+00, -8.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.966362 1 Li s 24 -7.519134 1 Li dxx + 29 -7.528997 1 Li dzz 27 -6.823826 1 Li dyy + 65 -6.183700 5 Li s 123 -6.142695 7 Li s + 94 -4.679293 6 Li s 21 -3.782002 1 Li dyy + 2 -3.671195 1 Li s 18 -3.400323 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.243354D+00 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.658631 1 Li s 102 -1.559978 6 Li s + 148 1.485129 8 H s 41 1.398180 3 H s + 131 -1.168486 7 Li s 73 -1.161053 5 Li s + 147 -1.136665 8 H s 40 -1.106027 3 H s + 42 -1.072316 3 H s 149 -1.068713 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359357D+00 + MO Center= 5.7D-01, 3.5D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.668346 3 H s 148 -3.659128 8 H s + 102 3.456160 6 Li s 42 -2.041555 3 H s + 149 2.032103 8 H s 14 -1.808231 1 Li s + 150 -1.585342 8 H s 43 1.560467 3 H s + 40 -1.095284 3 H s 147 1.087507 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.375541D+00 + MO Center= 1.2D-01, -1.2D+00, 9.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.128040 4 H s 32 3.104282 2 H s + 51 -1.998281 4 H s 31 -1.980746 2 H s + 53 -1.610220 4 H s 33 -1.594501 2 H s + 98 1.207921 6 Li s 50 1.160923 4 H s + 30 1.150591 2 H s 102 -0.751173 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.400728D+00 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.388515 2 H s 52 -3.350462 4 H s + 31 -2.026780 2 H s 51 2.007268 4 H s + 30 1.172707 2 H s 50 -1.161742 4 H s + 33 -1.136075 2 H s 53 1.133994 4 H s + 95 0.729080 6 Li px 97 -0.729549 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.217294D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.558155 3 H s 148 0.557370 8 H s + 44 0.522163 3 H px 46 0.521727 3 H pz + 151 -0.521267 8 H px 153 -0.520930 8 H pz + 47 -0.388587 3 H px 49 -0.388293 3 H pz + 154 0.387921 8 H px 156 0.387654 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.538661D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596794 8 H px 153 -0.596934 8 H pz + 44 0.586603 3 H px 46 -0.586909 3 H pz + 127 -0.354408 7 Li s 69 0.347172 5 Li s + 154 -0.289704 8 H px 156 0.289706 8 H pz + 47 -0.286067 3 H px 49 0.286254 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564174D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.020388 6 Li s 45 -0.843661 3 H py + 152 -0.835911 8 H py 33 -0.588388 2 H s + 53 -0.589941 4 H s 94 0.444650 6 Li s + 48 0.422790 3 H py 155 0.419408 8 H py + 123 0.352856 7 Li s 65 0.349064 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.721808D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.879555 2 H s 52 -0.879871 4 H s + 35 -0.845554 2 H py 55 0.844931 4 H py + 38 0.553478 2 H py 58 -0.552901 4 H py + 97 -0.302189 6 Li pz 95 0.296210 6 Li px + 68 0.286976 5 Li pz 124 -0.285237 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.746137D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.862810 2 H py 55 0.860735 4 H py + 32 -0.771166 2 H s 52 -0.762456 4 H s + 38 -0.579960 2 H py 58 -0.578377 4 H py + 95 -0.426473 6 Li px 97 -0.418160 6 Li pz + 68 0.391262 5 Li pz 94 0.389766 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.828501D+00 + MO Center= 2.1D-01, -1.8D-01, 1.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.262339 1 Li s 14 -0.765317 1 Li s + 54 -0.764586 4 H px 36 -0.743880 2 H pz + 10 -0.691179 1 Li s 52 -0.582281 4 H s + 57 0.579470 4 H px 39 0.563671 2 H pz + 32 -0.557106 2 H s 7 0.488904 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829436D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647000 3 H px 46 -0.647014 3 H pz + 151 -0.636532 8 H px 153 0.636595 8 H pz + 47 -0.469518 3 H px 49 0.469561 3 H pz + 154 0.463003 8 H px 156 -0.463046 8 H pz + 131 0.236194 7 Li s 73 -0.234115 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.835903D+00 + MO Center= 4.7D-01, 2.5D+00, 4.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.894523 1 Li s 45 -0.792640 3 H py + 152 0.795756 8 H py 14 -0.641272 1 Li s + 48 0.581414 3 H py 155 -0.584120 8 H py + 98 -0.452791 6 Li s 52 -0.433327 4 H s + 54 -0.424175 4 H px 32 -0.414959 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.848351D+00 + MO Center= 8.7D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.103537 2 H s 52 -1.089815 4 H s + 9 -0.911113 1 Li pz 36 0.907614 2 H pz + 54 -0.887358 4 H px 7 0.881670 1 Li px + 39 -0.709839 2 H pz 57 0.693943 4 H px + 13 0.460079 1 Li pz 11 -0.445830 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.961919D+00 + MO Center= 2.4D-01, -1.3D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.293788 6 Li s 65 -0.881381 5 Li s + 56 0.853898 4 H pz 123 -0.817568 7 Li s + 34 0.796952 2 H px 59 -0.751710 4 H pz + 37 -0.701725 2 H px 115 -0.645656 6 Li dyy + 14 0.587405 1 Li s 6 0.479856 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.969179D+00 + MO Center= 3.1D-02, -1.3D+00, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.163877 7 Li s 65 1.108262 5 Li s + 34 0.918652 2 H px 56 -0.866195 4 H pz + 37 -0.810467 2 H px 59 0.763539 4 H pz + 73 -0.381023 5 Li s 131 0.375169 7 Li s + 144 0.288679 7 Li dyy 146 0.281546 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.303533D+00 + MO Center= -2.4D-01, -8.7D-01, -2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.801020 6 Li s 65 2.759932 5 Li s + 123 2.770682 7 Li s 6 -1.711803 1 Li s + 89 -0.872250 6 Li s 60 -0.864561 5 Li s + 118 -0.868021 7 Li s 115 -0.722427 6 Li dyy + 83 -0.703136 5 Li dxx 144 -0.704084 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338165D+00 + MO Center= -7.4D-01, -4.4D-01, -7.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.393566 5 Li s 123 -3.386076 7 Li s + 60 -1.138651 5 Li s 73 1.140757 5 Li s + 118 1.135710 7 Li s 131 -1.136689 7 Li s + 61 0.882943 5 Li s 86 -0.885633 5 Li dyy + 88 -0.882763 5 Li dzz 119 -0.880459 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.383592D+00 + MO Center= 3.7D-03, -1.0D+00, -2.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.276757 6 Li s 65 -1.846154 5 Li s + 123 -1.843749 7 Li s 6 -1.670094 1 Li s + 102 1.086726 6 Li s 89 -1.033279 6 Li s + 14 -0.985499 1 Li s 90 0.913528 6 Li s + 60 0.740670 5 Li s 118 0.740331 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.417150D+00 + MO Center= -3.9D-01, -1.6D+00, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.990352 1 Li s 94 2.291728 6 Li s + 14 1.401644 1 Li s 1 -1.356530 1 Li s + 2 1.062938 1 Li s 24 -1.040080 1 Li dxx + 27 -1.039155 1 Li dyy 29 -1.039587 1 Li dzz + 18 -0.918827 1 Li dxx 23 -0.918988 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.013661D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.620574 3 H s 148 -1.621307 8 H s + 102 -1.139501 6 Li s 47 0.937553 3 H px + 49 0.936859 3 H pz 154 0.937734 8 H px + 156 0.937028 8 H pz 44 -0.823323 3 H px + 46 -0.822710 3 H pz 151 -0.823637 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781668D+00 + MO Center= -2.8D+00, -4.2D-01, 1.3D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586857 7 Li s 119 0.437449 7 Li s + 123 0.075758 7 Li s 131 -0.039811 7 Li s + 73 0.038816 5 Li s 141 -0.034243 7 Li dxx + 146 -0.033446 7 Li dzz 144 -0.032225 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781419D+00 + MO Center= 1.3D+00, -4.1D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586854 5 Li s 61 0.437450 5 Li s + 65 0.075655 5 Li s 73 -0.040080 5 Li s + 131 0.039118 7 Li s 88 -0.034291 5 Li dzz + 83 -0.033377 5 Li dxx 86 -0.032238 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774663D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587263 6 Li s 90 0.435491 6 Li s + 94 0.084796 6 Li s 112 -0.040272 6 Li dxx + 117 -0.040203 6 Li dzz 115 -0.035731 6 Li dyy + 102 -0.029972 6 Li s 73 0.025889 5 Li s + 131 0.025901 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748144D+00 + MO Center= -9.9D-01, -1.6D+00, -9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587226 1 Li s 2 0.433646 1 Li s + 6 0.096385 1 Li s 14 -0.064862 1 Li s + 24 -0.045842 1 Li dxx 29 -0.045933 1 Li dzz + 10 0.042820 1 Li s 27 -0.041178 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.534211D-01 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246708 3 H s 148 0.246161 8 H s + 42 0.191732 3 H s 149 0.189258 8 H s + 40 0.181879 3 H s 147 0.181745 8 H s + 14 -0.116858 1 Li s 102 0.043908 6 Li s + 10 -0.042078 1 Li s 131 0.039985 7 Li s + + Vector 6 Occ=1.000000D+00 E=-2.870737D-01 + MO Center= 7.0D-02, -1.3D+00, 7.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.291980 2 H s 52 0.288597 4 H s + 94 0.195060 6 Li s 6 0.180422 1 Li s + 31 0.169221 2 H s 51 0.167518 4 H s + 123 0.116682 7 Li s 30 0.115577 2 H s + 65 0.115656 5 Li s 50 0.114464 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.589089D-01 + MO Center= 8.2D-02, -1.3D+00, 5.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.322550 4 H s 32 0.320473 2 H s + 51 -0.189744 4 H s 31 0.188288 2 H s + 65 -0.160806 5 Li s 123 0.159428 7 Li s + 50 -0.125237 4 H s 30 0.124230 2 H s + 61 0.059775 5 Li s 119 -0.059206 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.594056D-01 + MO Center= -1.2D+00, -5.7D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.432429 7 Li s 65 0.417952 5 Li s + 127 0.410244 7 Li s 69 0.397324 5 Li s + 14 0.285589 1 Li s 102 -0.281643 6 Li s + 98 -0.208000 6 Li s 124 -0.180874 7 Li px + 68 -0.174467 5 Li pz 33 -0.140972 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.553662D-01 + MO Center= -9.4D-01, 3.9D-02, -1.1D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.499761 5 Li s 131 -0.499289 7 Li s + 65 0.433883 5 Li s 123 -0.420922 7 Li s + 69 0.397233 5 Li s 127 -0.384931 7 Li s + 53 -0.206963 4 H s 33 0.202914 2 H s + 68 -0.203579 5 Li pz 124 0.197740 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.461260D-01 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.669738 6 Li s 102 0.335704 6 Li s + 94 0.328601 6 Li s 6 -0.164606 1 Li s + 33 -0.164635 2 H s 53 -0.164213 4 H s + 95 0.156554 6 Li px 97 0.154628 6 Li pz + 99 0.140454 6 Li px 101 0.140079 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.283966D-01 + MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.254933 1 Li s 10 0.675579 1 Li s + 102 -0.452948 6 Li s 73 -0.361876 5 Li s + 131 -0.359407 7 Li s 53 -0.317087 4 H s + 33 -0.315497 2 H s 98 0.211415 6 Li s + 6 0.209394 1 Li s 12 -0.137974 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.153425D-01 + MO Center= -5.6D-01, -7.1D-01, -5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.502946 1 Li s 70 0.263308 5 Li px + 130 0.264381 7 Li pz 100 -0.205984 6 Li py + 73 -0.168312 5 Li s 129 -0.168609 7 Li py + 71 -0.166127 5 Li py 99 -0.166295 6 Li px + 131 -0.165615 7 Li s 101 -0.163405 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.070217D-01 + MO Center= -1.2D-01, -4.6D-01, -1.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.780080 5 Li s 131 -1.779124 7 Li s + 17 0.643287 1 Li pz 15 -0.632619 1 Li px + 33 0.596040 2 H s 53 -0.594454 4 H s + 101 -0.337709 6 Li pz 99 0.331632 6 Li px + 128 -0.288862 7 Li px 72 0.284669 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.963445D-02 + MO Center= -2.4D-01, -1.3D+00, -2.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.440601 7 Li py 71 0.437179 5 Li py + 53 0.374526 4 H s 33 -0.371694 2 H s + 101 0.321198 6 Li pz 99 -0.317463 6 Li px + 70 -0.235472 5 Li px 130 0.234150 7 Li pz + 73 -0.169978 5 Li s 131 0.169656 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.680550D-02 + MO Center= 6.7D-01, -4.6D-01, 6.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.098517 6 Li s 14 -1.434778 1 Li s + 43 -0.856976 3 H s 100 0.766692 6 Li py + 150 0.755186 8 H s 103 -0.339969 6 Li px + 105 -0.333429 6 Li pz 104 0.295187 6 Li py + 131 -0.275101 7 Li s 15 -0.272394 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.795770D-02 + MO Center= -1.6D-01, -3.0D-01, -1.7D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.852082 6 Li s 14 -1.564170 1 Li s + 33 -0.630167 2 H s 53 -0.631752 4 H s + 12 -0.591960 1 Li py 72 0.479628 5 Li pz + 128 0.477977 7 Li px 69 0.447288 5 Li s + 127 0.440897 7 Li s 103 -0.433639 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.465353D-02 + MO Center= 4.7D-01, -1.1D+00, 4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.099551 2 H s 53 -1.099834 4 H s + 131 -0.967573 7 Li s 73 0.936761 5 Li s + 101 -0.880000 6 Li pz 99 0.864695 6 Li px + 130 0.490834 7 Li pz 70 -0.487674 5 Li px + 134 0.364778 7 Li pz 74 -0.358433 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.335335D-02 + MO Center= 3.8D-01, -6.2D-01, 3.5D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.263034 6 Li s 73 -2.073211 5 Li s + 131 -2.059112 7 Li s 150 1.236116 8 H s + 10 1.103659 1 Li s 43 -1.055736 3 H s + 127 -0.931297 7 Li s 69 -0.923351 5 Li s + 104 0.680940 6 Li py 72 -0.631586 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.883552D-02 + MO Center= 1.2D+00, 1.0D+00, 1.2D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.994982 1 Li s 102 -6.163243 6 Li s + 131 -2.444641 7 Li s 73 -2.420278 5 Li s + 103 0.917791 6 Li px 105 0.911222 6 Li pz + 150 -0.853190 8 H s 10 0.829813 1 Li s + 98 0.743600 6 Li s 15 0.737304 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.554379D-02 + MO Center= -2.2D-01, 1.1D+00, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.756565 6 Li s 73 -5.642901 5 Li s + 131 -5.620765 7 Li s 14 3.369641 1 Li s + 43 -1.726141 3 H s 98 1.443580 6 Li s + 150 1.281128 8 H s 76 -1.158316 5 Li pz + 132 -1.133313 7 Li px 16 1.076554 1 Li py + + Vector 21 Occ=0.000000D+00 E=-6.246083D-02 + MO Center= -7.3D-01, -3.1D+00, -7.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.828274 1 Li s 102 -2.631441 6 Li s + 10 -1.246914 1 Li s 15 1.223203 1 Li px + 17 1.197334 1 Li pz 33 -1.132320 2 H s + 53 -1.130638 4 H s 98 0.590022 6 Li s + 11 0.585734 1 Li px 13 0.573093 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.069542D-02 + MO Center= 2.7D-01, 1.9D-01, 3.2D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.289205 7 Li s 73 3.145010 5 Li s + 132 -1.291560 7 Li px 76 1.259511 5 Li pz + 103 -1.253006 6 Li px 105 1.231610 6 Li pz + 99 -0.932821 6 Li px 101 0.934311 6 Li pz + 128 -0.770929 7 Li px 72 0.756142 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.292874D-02 + MO Center= -1.4D+00, -1.8D-01, -1.4D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.888617 6 Li s 73 -2.791796 5 Li s + 131 -2.797954 7 Li s 14 2.380415 1 Li s + 98 1.724728 6 Li s 15 -1.047936 1 Li px + 17 -1.052332 1 Li pz 134 1.050869 7 Li pz + 74 1.042865 5 Li px 16 0.922127 1 Li py + + Vector 24 Occ=0.000000D+00 E=-5.143383D-02 + MO Center= 2.8D+00, -9.7D-01, 2.8D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.491347 1 Li s 102 -12.331873 6 Li s + 10 3.565644 1 Li s 103 2.823225 6 Li px + 105 2.792478 6 Li pz 98 -2.719423 6 Li s + 15 1.834235 1 Li px 17 1.779132 1 Li pz + 150 -1.453830 8 H s 73 -1.443837 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.018041D-02 + MO Center= -1.7D+00, 6.5D-01, -1.8D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.876397 5 Li pz 132 -0.873352 7 Li px + 72 0.765990 5 Li pz 128 -0.761108 7 Li px + 69 0.704139 5 Li s 127 -0.695750 7 Li s + 17 -0.662060 1 Li pz 15 0.627671 1 Li px + 53 -0.614243 4 H s 33 0.591749 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.650090D-02 + MO Center= -2.1D+00, -1.7D+00, -2.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.624302 1 Li s 102 -8.378597 6 Li s + 10 3.227134 1 Li s 15 1.938377 1 Li px + 17 1.820509 1 Li pz 73 -1.700602 5 Li s + 131 -1.533469 7 Li s 16 1.303811 1 Li py + 11 1.037273 1 Li px 13 1.017500 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.558198D-02 + MO Center= -1.1D+00, -2.6D+00, -1.1D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.886244 5 Li s 131 -5.898415 7 Li s + 17 3.623278 1 Li pz 15 -3.530720 1 Li px + 103 0.762227 6 Li px 105 -0.765649 6 Li pz + 134 0.699316 7 Li pz 74 -0.672220 5 Li px + 76 0.649996 5 Li pz 132 -0.646439 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.152839D-02 + MO Center= 6.4D-01, -1.5D+00, 5.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.550438 1 Li pz 15 2.446440 1 Li px + 103 -1.380416 6 Li px 105 1.327781 6 Li pz + 133 -1.253602 7 Li py 75 1.234690 5 Li py + 73 -0.917393 5 Li s 76 0.886385 5 Li pz + 132 -0.885270 7 Li px 131 0.853800 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.870090D-02 + MO Center= 2.5D-01, -1.3D+00, 2.2D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.603345 1 Li s 131 -5.732327 7 Li s + 73 -5.657453 5 Li s 102 -4.784780 6 Li s + 16 3.669419 1 Li py 104 1.587702 6 Li py + 17 1.314843 1 Li pz 75 -1.298943 5 Li py + 133 -1.277785 7 Li py 15 1.258388 1 Li px + + Vector 30 Occ=0.000000D+00 E=-3.780820D-02 + MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.610711 1 Li s 73 -10.147944 5 Li s + 131 -10.067479 7 Li s 102 5.113983 6 Li s + 16 4.317465 1 Li py 76 -2.343384 5 Li pz + 132 -2.324952 7 Li px 15 1.292692 1 Li px + 17 1.253304 1 Li pz 103 -0.953764 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.138703D-02 + MO Center= -1.5D-01, -2.2D+00, -1.5D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.296475 5 Li s 131 -40.270444 7 Li s + 17 15.592208 1 Li pz 15 -15.418112 1 Li px + 134 5.318969 7 Li pz 75 -5.251535 5 Li py + 74 -5.219137 5 Li px 133 5.208567 7 Li py + 76 4.785594 5 Li pz 132 -4.723856 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.070487D-02 + MO Center= 1.2D-01, -1.3D+00, 1.3D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.365371 1 Li s 131 -15.495193 7 Li s + 73 -15.032348 5 Li s 132 -4.472517 7 Li px + 76 -4.424291 5 Li pz 17 3.915653 1 Li pz + 15 3.799185 1 Li px 104 2.938586 6 Li py + 10 2.419183 1 Li s 98 -1.788584 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.670828D-02 + MO Center= -8.9D-01, -9.0D-01, -8.0D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 55.194670 1 Li s 131 -24.682609 7 Li s + 73 -24.542735 5 Li s 16 5.862275 1 Li py + 134 5.455377 7 Li pz 74 5.316248 5 Li px + 102 -4.949581 6 Li s 76 -3.229998 5 Li pz + 132 -3.165082 7 Li px 75 2.431142 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.606450D-02 + MO Center= 6.4D-02, -6.0D-01, 1.6D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 3.979692 6 Li pz 103 -3.873886 6 Li px + 73 -3.638181 5 Li s 15 3.575878 1 Li px + 17 -3.565927 1 Li pz 74 3.402171 5 Li px + 134 -3.283085 7 Li pz 131 3.031541 7 Li s + 69 -1.004880 5 Li s 127 0.981801 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.292938D-02 + MO Center= 9.5D-01, -1.0D+00, 9.3D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 49.788061 6 Li s 14 -44.349363 1 Li s + 103 -9.082001 6 Li px 105 -8.929386 6 Li pz + 17 -7.839983 1 Li pz 15 -7.759140 1 Li px + 73 -2.941936 5 Li s 131 -2.593363 7 Li s + 150 -1.906628 8 H s 43 1.640027 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.145288D-02 + MO Center= -1.6D+00, 1.5D-01, -1.6D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.886889 5 Li s 131 -17.366105 7 Li s + 76 5.190272 5 Li pz 132 -5.089370 7 Li px + 17 2.622265 1 Li pz 15 -2.572719 1 Li px + 33 -2.518677 2 H s 53 2.507115 4 H s + 105 2.415935 6 Li pz 103 -2.320135 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.011852D-02 + MO Center= -1.2D-01, -6.0D-01, -1.2D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.623020 1 Li s 73 -9.782953 5 Li s + 131 -9.654764 7 Li s 10 8.857433 1 Li s + 102 5.977110 6 Li s 69 -4.350306 5 Li s + 127 -4.366332 7 Li s 12 2.718612 1 Li py + 98 -2.153101 6 Li s 16 2.115778 1 Li py + + Vector 38 Occ=0.000000D+00 E=-1.865840D-02 + MO Center= -2.0D-02, -5.5D-01, -5.4D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.419613 1 Li s 102 -18.188943 6 Li s + 98 -7.542767 6 Li s 17 3.455217 1 Li pz + 33 3.468367 2 H s 53 3.464980 4 H s + 131 -3.432705 7 Li s 15 3.317379 1 Li px + 73 -2.851985 5 Li s 99 2.775424 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.535890D-02 + MO Center= -5.2D-01, 9.7D-01, -5.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.551233 5 Li s 131 -25.796887 7 Li s + 15 -11.709443 1 Li px 17 11.698223 1 Li pz + 69 -5.598316 5 Li s 127 5.606937 7 Li s + 134 4.385510 7 Li pz 74 -4.358251 5 Li px + 75 -4.135089 5 Li py 133 4.095998 7 Li py + + Vector 40 Occ=0.000000D+00 E=-1.469941D-02 + MO Center= -2.0D+00, -5.2D-01, -2.0D+00, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.251929 6 Li s 131 -12.109881 7 Li s + 14 10.495712 1 Li s 73 -10.332604 5 Li s + 10 -7.525651 1 Li s 132 -3.086740 7 Li px + 98 2.959509 6 Li s 76 -2.939035 5 Li pz + 13 -2.790944 1 Li pz 53 2.766719 4 H s + + Vector 41 Occ=0.000000D+00 E=-1.217392D-02 + MO Center= 4.5D-01, 1.0D+00, 4.6D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.942230 1 Li s 73 -17.536083 5 Li s + 131 -17.142621 7 Li s 102 -8.675831 6 Li s + 16 6.860703 1 Li py 98 -4.419754 6 Li s + 74 4.316595 5 Li px 134 4.290486 7 Li pz + 10 3.155980 1 Li s 76 -2.408210 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 1.548676D-03 + MO Center= 2.4D-01, -1.5D+00, 2.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.606074 6 Li s 73 -9.032953 5 Li s + 131 -8.708041 7 Li s 14 5.811261 1 Li s + 10 5.655536 1 Li s 69 -5.293771 5 Li s + 127 -5.280760 7 Li s 98 -5.067144 6 Li s + 16 2.789575 1 Li py 33 2.732534 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.096065D-03 + MO Center= -2.6D-01, 6.5D-01, -2.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.818119 1 Li s 131 -5.511612 7 Li s + 73 -5.431316 5 Li s 69 2.197180 5 Li s + 127 2.195734 7 Li s 102 -1.920619 6 Li s + 10 -1.748214 1 Li s 98 1.500170 6 Li s + 134 0.983384 7 Li pz 76 -0.968937 5 Li pz + + Vector 44 Occ=0.000000D+00 E= 5.061924D-03 + MO Center= -3.5D-01, -2.5D+00, -3.8D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.353649 5 Li s 131 -21.402489 7 Li s + 17 10.380075 1 Li pz 15 -10.192645 1 Li px + 75 -2.681536 5 Li py 134 2.676568 7 Li pz + 133 2.660049 7 Li py 74 -2.629163 5 Li px + 53 2.383215 4 H s 33 -2.356541 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.333939D-03 + MO Center= -7.0D-01, -4.8D-01, -6.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.446905 1 Li s 73 -10.139554 5 Li s + 131 -9.835153 7 Li s 102 -7.840395 6 Li s + 15 3.100453 1 Li px 17 2.952510 1 Li pz + 76 -2.623182 5 Li pz 132 -2.564981 7 Li px + 98 -1.994001 6 Li s 16 1.547816 1 Li py + + Vector 46 Occ=0.000000D+00 E= 8.804609D-03 + MO Center= -9.3D-01, -1.5D+00, -9.2D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.409668 5 Li s 131 -15.335371 7 Li s + 17 5.266952 1 Li pz 15 -5.154216 1 Li px + 33 -3.410441 2 H s 53 3.379861 4 H s + 75 -2.585733 5 Li py 133 2.572263 7 Li py + 76 1.740092 5 Li pz 132 -1.706189 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.700458D-02 + MO Center= -6.0D-01, -4.9D-01, -5.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.525562 5 Li s 131 -19.501018 7 Li s + 17 5.399233 1 Li pz 15 -5.341486 1 Li px + 33 -4.434718 2 H s 53 4.418043 4 H s + 76 3.270549 5 Li pz 132 -3.252846 7 Li px + 134 2.885191 7 Li pz 74 -2.846830 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.771839D-02 + MO Center= 4.7D-01, -1.7D+00, 4.7D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.574347 6 Li s 73 -14.990422 5 Li s + 131 -15.023207 7 Li s 14 9.092796 1 Li s + 98 -8.100611 6 Li s 76 -3.591127 5 Li pz + 132 -3.589342 7 Li px 103 -3.384939 6 Li px + 105 -3.310104 6 Li pz 16 3.034535 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.374190D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.693855 1 Li s 102 -22.622475 6 Li s + 15 4.800631 1 Li px 17 4.714531 1 Li pz + 103 3.933951 6 Li px 105 3.870960 6 Li pz + 10 -3.388366 1 Li s 98 3.239172 6 Li s + 16 2.553959 1 Li py 69 -1.546281 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.788567D-02 + MO Center= -7.3D-01, -5.0D-01, -7.0D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.837655 7 Li s 73 7.751493 5 Li s + 17 4.201189 1 Li pz 15 -4.105879 1 Li px + 33 2.945329 2 H s 53 -2.896006 4 H s + 134 2.480626 7 Li pz 74 -2.453201 5 Li px + 128 -1.591660 7 Li px 72 1.547916 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.902934D-02 + MO Center= 4.8D-03, -1.1D+00, -2.0D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.391530 5 Li s 131 -31.493145 7 Li s + 17 10.230039 1 Li pz 15 -10.009025 1 Li px + 76 4.810164 5 Li pz 132 -4.774493 7 Li px + 69 -4.483908 5 Li s 127 4.370286 7 Li s + 33 3.891553 2 H s 53 -3.895519 4 H s + + Vector 52 Occ=0.000000D+00 E= 3.131390D-02 + MO Center= 5.7D-01, -1.3D+00, 5.8D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.236076 1 Li s 98 -6.951702 6 Li s + 102 -5.934600 6 Li s 33 3.254806 2 H s + 53 3.061955 4 H s 131 -2.640818 7 Li s + 99 2.215238 6 Li px 100 -2.168626 6 Li py + 101 2.150506 6 Li pz 73 -1.847590 5 Li s + + Vector 53 Occ=0.000000D+00 E= 3.328497D-02 + MO Center= -8.1D-01, -9.5D-01, -8.5D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.406844 1 Li s 102 -17.416280 6 Li s + 73 -15.823755 5 Li s 131 -15.271443 7 Li s + 16 4.648784 1 Li py 53 4.251709 4 H s + 33 4.145742 2 H s 127 -3.828168 7 Li s + 69 -3.803394 5 Li s 15 3.516537 1 Li px + + Vector 54 Occ=0.000000D+00 E= 4.868894D-02 + MO Center= -6.8D-01, -1.8D+00, -6.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.311145 1 Li s 73 -14.947739 5 Li s + 131 -14.908183 7 Li s 10 -12.966596 1 Li s + 102 -8.364025 6 Li s 69 4.743729 5 Li s + 127 4.742050 7 Li s 98 4.315119 6 Li s + 33 -4.187808 2 H s 53 -4.155371 4 H s + + Vector 55 Occ=0.000000D+00 E= 6.066003D-02 + MO Center= -8.5D-01, -1.0D+00, -8.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.761168 1 Li s 131 -7.289055 7 Li s + 73 -7.149364 5 Li s 98 -5.743279 6 Li s + 102 4.251134 6 Li s 10 -3.585270 1 Li s + 16 2.951035 1 Li py 53 2.650311 4 H s + 33 2.583632 2 H s 12 -2.445882 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.584599D-02 + MO Center= 2.4D-02, -4.9D-01, 3.4D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.902035 5 Li s 131 -9.670036 7 Li s + 69 -4.721947 5 Li s 33 -4.629321 2 H s + 53 4.651473 4 H s 127 4.638249 7 Li s + 17 2.699483 1 Li pz 15 -2.678072 1 Li px + 76 2.079098 5 Li pz 132 -2.023630 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.726559D-02 + MO Center= -5.6D-01, -8.9D-01, -5.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.375775 2 H s 53 7.327656 4 H s + 10 -6.578169 1 Li s 11 -2.038389 1 Li px + 13 -1.983776 1 Li pz 12 -1.424940 1 Li py + 98 -1.342403 6 Li s 150 1.318631 8 H s + 43 -1.197436 3 H s 102 -1.195206 6 Li s + + Vector 58 Occ=0.000000D+00 E= 7.825895D-02 + MO Center= 4.3D-01, 3.0D+00, 4.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.425203 6 Li s 14 -12.810977 1 Li s + 150 -5.270418 8 H s 43 5.178990 3 H s + 73 -3.340681 5 Li s 103 -3.172876 6 Li px + 105 -3.132030 6 Li pz 131 -3.064180 7 Li s + 149 2.601391 8 H s 42 -2.579432 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.196826D-02 + MO Center= -6.2D-01, -1.3D+00, -5.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.925174 5 Li s 131 -5.807160 7 Li s + 127 5.394277 7 Li s 69 -5.361333 5 Li s + 13 -4.074352 1 Li pz 11 3.957247 1 Li px + 15 -3.095453 1 Li px 17 3.102253 1 Li pz + 130 -1.869993 7 Li pz 70 1.825654 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.932806D-02 + MO Center= -8.4D-04, -8.5D-01, -4.3D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.706465 1 Li s 98 -6.118865 6 Li s + 131 -5.181532 7 Li s 73 -5.033598 5 Li s + 10 4.710726 1 Li s 53 3.614091 4 H s + 33 3.566494 2 H s 69 -3.405420 5 Li s + 127 -3.259742 7 Li s 99 1.730236 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.171196D-01 + MO Center= -6.9D-01, -5.9D-01, -6.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.313898 2 H s 53 -2.256805 4 H s + 13 -1.006020 1 Li pz 11 0.970496 1 Li px + 52 0.946134 4 H s 32 -0.929347 2 H s + 83 0.612316 5 Li dxx 146 -0.615035 7 Li dzz + 142 0.424429 7 Li dxy 87 -0.414082 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.213339D-01 + MO Center= -1.7D-01, -1.0D+00, -1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.514200 1 Li s 53 -2.245067 4 H s + 98 -1.752503 6 Li s 33 -1.546062 2 H s + 14 1.533538 1 Li s 131 -1.122234 7 Li s + 94 1.066707 6 Li s 11 1.055469 1 Li px + 99 0.965101 6 Li px 101 0.868759 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.224286D-01 + MO Center= -2.1D-01, -8.6D-01, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.947941 2 H s 53 -3.552770 4 H s + 13 -1.866269 1 Li pz 11 1.671381 1 Li px + 73 1.397892 5 Li s 131 -1.251477 7 Li s + 17 1.068172 1 Li pz 15 -1.001363 1 Li px + 69 -0.907160 5 Li s 127 0.835400 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.376107D-01 + MO Center= -5.6D-01, -8.8D-01, -5.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.903500 1 Li s 98 -2.567350 6 Li s + 69 -2.349016 5 Li s 127 -2.332874 7 Li s + 53 2.112345 4 H s 33 2.086664 2 H s + 14 1.345230 1 Li s 12 0.930674 1 Li py + 6 -0.913812 1 Li s 99 0.836842 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.508869D-01 + MO Center= -7.1D-01, -6.3D-01, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.714283 5 Li s 131 -3.670665 7 Li s + 33 -2.748215 2 H s 53 2.736693 4 H s + 17 1.624013 1 Li pz 15 -1.602187 1 Li px + 69 -1.031522 5 Li s 127 1.012020 7 Li s + 85 -0.923408 5 Li dxz 143 0.913004 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.591168D-01 + MO Center= -5.6D-01, -7.1D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.383196 1 Li s 98 -4.065960 6 Li s + 33 2.936940 2 H s 53 2.881140 4 H s + 69 -2.042843 5 Li s 127 -2.046011 7 Li s + 14 1.863300 1 Li s 12 1.477442 1 Li py + 73 -1.195455 5 Li s 6 -1.166756 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.684592D-01 + MO Center= 1.2D-01, -9.9D-01, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.952587 7 Li dxy 87 -0.945324 5 Li dyz + 116 -0.922956 6 Li dyz 33 0.911447 2 H s + 53 -0.908099 4 H s 113 0.907913 6 Li dxy + 32 0.828114 2 H s 52 -0.822691 4 H s + 84 -0.627729 5 Li dxy 145 0.609045 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.900950D-01 + MO Center= -1.2D-01, -6.7D-01, -1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.841192 6 Li s 10 2.425253 1 Li s + 98 -2.043125 6 Li s 14 -1.869042 1 Li s + 73 -1.488366 5 Li s 131 -1.461313 7 Li s + 87 -1.038463 5 Li dyz 142 -1.037677 7 Li dxy + 103 -0.835930 6 Li px 105 -0.826494 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.054234D-01 + MO Center= 6.9D-02, -1.2D+00, 6.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.659884 1 Li s 33 3.349068 2 H s + 53 3.308820 4 H s 69 -2.956246 5 Li s + 127 -2.963906 7 Li s 10 2.904502 1 Li s + 73 -2.094424 5 Li s 131 -2.047510 7 Li s + 98 -1.788909 6 Li s 114 1.590178 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.176838D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.120335 2 H s 53 -3.120057 4 H s + 73 -3.091425 5 Li s 131 3.068671 7 Li s + 17 -1.801714 1 Li pz 15 1.774108 1 Li px + 9 -1.327201 1 Li pz 7 1.296466 1 Li px + 84 -1.054545 5 Li dxy 145 1.058388 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.206223D-01 + MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.241584 6 Li s 14 -3.660322 1 Li s + 10 2.146742 1 Li s 33 -2.082134 2 H s + 53 -2.051655 4 H s 69 -2.016758 5 Li s + 127 -2.021377 7 Li s 73 2.003522 5 Li s + 131 2.003910 7 Li s 99 -1.507986 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.419591D-01 + MO Center= -3.5D-01, -1.4D+00, -3.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.286874 6 Li s 33 -4.772863 2 H s + 14 -4.740630 1 Li s 53 -4.624401 4 H s + 6 1.741420 1 Li s 102 1.645183 6 Li s + 73 1.402987 5 Li s 101 -1.349771 6 Li pz + 99 -1.335070 6 Li px 131 1.326161 7 Li s + + Vector 73 Occ=0.000000D+00 E= 2.434496D-01 + MO Center= 2.7D-02, -1.1D+00, 1.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.906515 4 H s 33 2.713550 2 H s + 131 2.702232 7 Li s 73 -2.649727 5 Li s + 69 2.551260 5 Li s 127 -2.533837 7 Li s + 52 -1.776885 4 H s 32 1.746208 2 H s + 128 -0.959877 7 Li px 72 0.952652 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.620685D-01 + MO Center= -9.2D-01, -1.3D+00, -8.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.449434 1 Li dzz 24 1.437642 1 Li dxx + 52 -1.244635 4 H s 32 1.131250 2 H s + 127 0.790290 7 Li s 69 -0.735398 5 Li s + 33 -0.595254 2 H s 146 -0.569910 7 Li dzz + 83 0.559731 5 Li dxx 53 0.511003 4 H s + + Vector 75 Occ=0.000000D+00 E= 2.756469D-01 + MO Center= 1.9D-01, -9.9D-01, 1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.941460 1 Li s 33 4.640167 2 H s + 53 4.630313 4 H s 94 -4.203171 6 Li s + 32 4.156742 2 H s 73 -4.136607 5 Li s + 131 -4.120582 7 Li s 52 4.083219 4 H s + 95 2.912761 6 Li px 97 2.844689 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 2.815389D-01 + MO Center= -6.4D-01, -9.2D-01, -6.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.167752 1 Li s 102 -4.990771 6 Li s + 131 -3.071530 7 Li s 73 -3.049794 5 Li s + 33 -2.009922 2 H s 53 -1.966831 4 H s + 98 1.656367 6 Li s 27 1.222145 1 Li dyy + 15 0.985388 1 Li px 10 0.978394 1 Li s + + Vector 77 Occ=0.000000D+00 E= 2.991938D-01 + MO Center= -3.6D-01, -9.8D-01, -3.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.239583 5 Li s 131 -10.138599 7 Li s + 33 -4.873619 2 H s 53 4.855292 4 H s + 32 -4.684175 2 H s 52 4.669783 4 H s + 65 -3.301033 5 Li s 123 3.246668 7 Li s + 68 -3.200205 5 Li pz 124 3.152799 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.035230D-01 + MO Center= -1.6D-02, -9.5D-01, -1.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.184431 1 Li s 102 -8.423865 6 Li s + 10 -7.057501 1 Li s 6 -3.688856 1 Li s + 94 3.461304 6 Li s 7 -3.296064 1 Li px + 9 -3.271314 1 Li pz 98 3.083003 6 Li s + 95 -2.837428 6 Li px 97 -2.752831 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.261814D-01 + MO Center= -2.7D-01, -4.8D-01, -2.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.740327 6 Li s 14 -3.503627 1 Li s + 26 2.845500 1 Li dxz 94 -2.840219 6 Li s + 131 -2.778113 7 Li s 123 2.759689 7 Li s + 65 2.741762 5 Li s 73 -2.698819 5 Li s + 98 -2.171134 6 Li s 95 2.147794 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.463797D-01 + MO Center= -4.2D-01, -5.0D-01, -4.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.676447 5 Li s 131 -9.605645 7 Li s + 32 3.094079 2 H s 52 -3.065065 4 H s + 17 3.049016 1 Li pz 33 3.059116 2 H s + 53 -3.039237 4 H s 9 -2.987960 1 Li pz + 15 -2.997751 1 Li px 7 2.941165 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.516848D-01 + MO Center= 7.9D-02, 2.0D+00, 9.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.369733 1 Li s 131 -4.063388 7 Li s + 73 -3.829000 5 Li s 102 -3.004093 6 Li s + 6 -2.695157 1 Li s 10 -2.036138 1 Li s + 98 1.544087 6 Li s 127 1.524838 7 Li s + 42 -1.475402 3 H s 69 1.461291 5 Li s + + Vector 82 Occ=0.000000D+00 E= 3.553752D-01 + MO Center= -1.3D-01, -2.0D-01, -2.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.476298 1 Li s 10 -3.485746 1 Li s + 73 -2.361665 5 Li s 6 -2.278562 1 Li s + 131 -2.224284 7 Li s 27 1.089037 1 Li dyy + 26 1.065497 1 Li dxz 127 0.836563 7 Li s + 69 0.777773 5 Li s 33 -0.698388 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.615076D-01 + MO Center= -7.0D-01, -3.6D-01, -7.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.765148 7 Li s 73 1.624570 5 Li s + 25 -1.234896 1 Li dxy 28 1.240509 1 Li dyz + 7 -1.208845 1 Li px 9 1.207868 1 Li pz + 53 -1.033570 4 H s 66 -1.030275 5 Li px + 33 1.013137 2 H s 126 1.013503 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.645557D-01 + MO Center= -7.9D-01, -8.2D-01, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.575100 5 Li s 127 -1.512126 7 Li s + 13 1.032800 1 Li pz 11 -1.016110 1 Li px + 25 -0.920601 1 Li dxy 28 0.921265 1 Li dyz + 85 -0.818248 5 Li dxz 143 0.788749 7 Li dxz + 70 -0.747495 5 Li px 65 0.743250 5 Li s + + Vector 85 Occ=0.000000D+00 E= 3.691979D-01 + MO Center= -5.0D-01, -3.8D-01, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.236712 1 Li s 102 -4.800727 6 Li s + 73 -3.143332 5 Li s 131 -3.097529 7 Li s + 16 1.108891 1 Li py 33 -1.108503 2 H s + 53 -1.112825 4 H s 15 1.041677 1 Li px + 17 1.013864 1 Li pz 103 0.911641 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.761595D-01 + MO Center= -4.2D-01, -1.0D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.835379 2 H s 53 2.812268 4 H s + 98 -2.308265 6 Li s 10 2.063574 1 Li s + 6 1.622396 1 Li s 32 1.164599 2 H s + 52 1.166532 4 H s 67 1.155925 5 Li py + 125 1.155158 7 Li py 69 -1.088915 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.792171D-01 + MO Center= 3.6D-01, -9.6D-01, 3.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.137232 2 H s 53 -1.130433 4 H s + 131 0.904940 7 Li s 73 -0.875003 5 Li s + 101 -0.590593 6 Li pz 99 0.578084 6 Li px + 93 -0.574546 6 Li pz 91 0.564027 6 Li px + 31 0.529024 2 H s 123 -0.531369 7 Li s + + Vector 88 Occ=0.000000D+00 E= 3.875487D-01 + MO Center= -3.8D-01, -1.3D+00, -3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.443695 1 Li s 73 -4.651331 5 Li s + 131 -4.618867 7 Li s 94 -2.842723 6 Li s + 98 -2.152760 6 Li s 112 1.960709 6 Li dxx + 117 1.957799 6 Li dzz 115 1.886799 6 Li dyy + 7 -1.507776 1 Li px 9 -1.497163 1 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.968150D-01 + MO Center= 6.5D-01, -9.5D-01, 5.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.606714 1 Li s 102 -3.249992 6 Li s + 96 1.548455 6 Li py 33 1.288072 2 H s + 53 1.128110 4 H s 92 -1.064217 6 Li py + 94 -1.001336 6 Li s 100 -0.989078 6 Li py + 26 0.874030 1 Li dxz 66 -0.869793 5 Li px + + Vector 90 Occ=0.000000D+00 E= 3.988938D-01 + MO Center= -7.5D-01, -9.6D-01, -6.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.988942 1 Li pz 7 2.963629 1 Li px + 73 -2.694126 5 Li s 131 2.665013 7 Li s + 53 2.272418 4 H s 33 -2.191014 2 H s + 146 2.073856 7 Li dzz 126 -2.029536 7 Li pz + 83 -2.018964 5 Li dxx 13 1.961842 1 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.195428D-01 + MO Center= -5.4D-01, -1.5D+00, -5.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.839614 1 Li s 26 -3.464320 1 Li dxz + 73 -3.226652 5 Li s 131 -3.219117 7 Li s + 6 -2.159580 1 Li s 102 -2.126823 6 Li s + 10 -1.832705 1 Li s 95 -1.738907 6 Li px + 7 -1.697824 1 Li px 97 -1.682724 6 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.250834D-01 + MO Center= -5.0D-01, -1.7D+00, -5.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.152303 1 Li s 26 2.975964 1 Li dxz + 7 2.856392 1 Li px 9 2.773622 1 Li pz + 95 2.416986 6 Li px 97 2.369957 6 Li pz + 114 -2.243869 6 Li dxz 112 -1.721356 6 Li dxx + 117 -1.684540 6 Li dzz 73 -1.572484 5 Li s + + Vector 93 Occ=0.000000D+00 E= 4.441774D-01 + MO Center= -1.6D-02, -1.1D+00, -4.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.728346 2 H s 9 -3.948187 1 Li pz + 52 -3.895902 4 H s 7 3.800911 1 Li px + 95 2.469639 6 Li px 97 -2.180741 6 Li pz + 13 1.871924 1 Li pz 127 -1.874206 7 Li s + 69 1.862198 5 Li s 11 -1.784520 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.464047D-01 + MO Center= -3.2D-01, -1.2D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.232909 4 H s 32 4.451341 2 H s + 14 -4.045466 1 Li s 102 2.711080 6 Li s + 124 -2.602551 7 Li px 68 -2.460790 5 Li pz + 97 2.175428 6 Li pz 117 -2.142626 6 Li dzz + 141 -2.135418 7 Li dxx 88 -1.955360 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.667060D-01 + MO Center= -3.5D-01, -1.6D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.745613 1 Li dxx 29 3.754939 1 Li dzz + 6 -2.470657 1 Li s 10 -2.424365 1 Li s + 27 2.237078 1 Li dyy 7 2.214779 1 Li px + 9 2.179130 1 Li pz 98 2.077022 6 Li s + 8 1.930305 1 Li py 95 1.701157 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.678454D-01 + MO Center= 4.6D-01, 3.2D+00, 4.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.609505 7 Li s 73 1.557712 5 Li s + 69 -1.371283 5 Li s 127 1.373910 7 Li s + 32 1.133620 2 H s 52 -1.075085 4 H s + 9 -1.066151 1 Li pz 7 0.941692 1 Li px + 97 -0.541664 6 Li pz 72 -0.538703 5 Li pz + + Vector 97 Occ=0.000000D+00 E= 4.853957D-01 + MO Center= -1.1D-01, -1.3D+00, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.237089 2 H s 52 -4.183951 4 H s + 124 -1.960769 7 Li px 68 1.941632 5 Li pz + 141 -1.749650 7 Li dxx 88 1.730291 5 Li dzz + 53 1.659211 4 H s 33 -1.627072 2 H s + 73 -1.237724 5 Li s 131 1.243604 7 Li s + + Vector 98 Occ=0.000000D+00 E= 5.071691D-01 + MO Center= 3.1D-01, 1.6D+00, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.876134 6 Li s 102 -3.186998 6 Li s + 33 -2.946003 2 H s 53 -2.937649 4 H s + 32 2.135803 2 H s 52 2.104514 4 H s + 29 -1.949721 1 Li dzz 24 -1.925571 1 Li dxx + 8 -1.643699 1 Li py 73 1.651875 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.221808D-01 + MO Center= 3.4D-01, 2.5D+00, 3.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.330158 6 Li s 14 -4.983433 1 Li s + 42 -3.289732 3 H s 149 2.973264 8 H s + 43 2.917191 3 H s 150 -2.837417 8 H s + 10 1.687668 1 Li s 95 -1.296313 6 Li px + 97 -1.273845 6 Li pz 123 1.237039 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.437172D-01 + MO Center= 8.5D-02, 3.8D-01, 8.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.186629 6 Li s 14 -3.463983 1 Li s + 26 2.582883 1 Li dxz 95 2.584716 6 Li px + 97 2.542230 6 Li pz 98 2.406217 6 Li s + 33 -2.258820 2 H s 53 -2.254750 4 H s + 149 2.216002 8 H s 10 -2.072457 1 Li s + + Vector 101 Occ=0.000000D+00 E= 5.740353D-01 + MO Center= 7.9D-02, -1.2D+00, 4.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.040821 6 Li s 53 3.053593 4 H s + 33 2.994426 2 H s 102 2.999347 6 Li s + 14 2.969703 1 Li s 131 -2.810709 7 Li s + 98 -2.784509 6 Li s 73 -2.769359 5 Li s + 6 2.633340 1 Li s 52 -2.320866 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.766543D-01 + MO Center= -4.8D-01, -1.3D+00, -4.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.975326 1 Li pz 7 2.904375 1 Li px + 32 -2.412333 2 H s 52 2.327133 4 H s + 33 2.286358 2 H s 53 -2.226906 4 H s + 73 -2.217350 5 Li s 65 -2.202487 5 Li s + 123 2.195536 7 Li s 131 2.149921 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.104050D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.967836 4 H s 32 2.946309 2 H s + 73 1.315570 5 Li s 131 -1.311802 7 Li s + 69 -1.245029 5 Li s 127 1.249151 7 Li s + 65 1.090561 5 Li s 123 -1.082572 7 Li s + 97 -0.900376 6 Li pz 95 0.865687 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.263440D-01 + MO Center= 8.4D-02, -1.1D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.573226 6 Li s 32 -2.067187 2 H s + 52 -2.013265 4 H s 14 1.514810 1 Li s + 123 1.292762 7 Li s 65 1.258740 5 Li s + 98 -1.233637 6 Li s 95 -1.077704 6 Li px + 97 -1.053086 6 Li pz 124 0.916753 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.738538D-01 + MO Center= -1.3D-01, -1.3D+00, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.493166 2 H s 52 -2.461951 4 H s + 9 -2.264824 1 Li pz 7 2.243584 1 Li px + 24 1.253658 1 Li dxx 29 -1.236643 1 Li dzz + 25 0.961769 1 Li dxy 28 -0.962527 1 Li dyz + 65 -0.933182 5 Li s 123 0.910562 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.043646D-01 + MO Center= -5.2D-02, -1.2D+00, -1.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.986277 2 H s 52 -1.960011 4 H s + 123 -1.179578 7 Li s 65 1.168826 5 Li s + 9 -1.125678 1 Li pz 7 1.077776 1 Li px + 69 0.976829 5 Li s 127 -0.980870 7 Li s + 29 -0.817621 1 Li dzz 24 0.809197 1 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.090669D-01 + MO Center= 3.9D-01, 2.2D+00, 3.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.390405 6 Li s 14 -1.292880 1 Li s + 6 1.235003 1 Li s 94 -0.752766 6 Li s + 7 0.712442 1 Li px 52 -0.710595 4 H s + 98 -0.694606 6 Li s 9 0.682446 1 Li pz + 32 -0.647010 2 H s 148 -0.635986 8 H s + + Vector 108 Occ=0.000000D+00 E= 8.268607D-01 + MO Center= 1.5D-01, 7.7D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.725651 4 H s 32 1.706334 2 H s + 6 -1.364517 1 Li s 65 -1.141625 5 Li s + 123 -1.108265 7 Li s 33 -1.091709 2 H s + 53 -1.093147 4 H s 98 0.717022 6 Li s + 14 0.645607 1 Li s 102 -0.648598 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.359550D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848848 3 H px 49 -0.848030 3 H pz + 154 -0.840050 8 H px 156 0.838552 8 H pz + 131 -0.720282 7 Li s 73 0.710129 5 Li s + 69 -0.234986 5 Li s 127 0.225986 7 Li s + 15 -0.167674 1 Li px 17 0.167938 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.449324D-01 + MO Center= 4.5D-01, 2.7D+00, 4.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.906185 6 Li s 14 1.113855 1 Li s + 102 -1.108841 6 Li s 48 -1.083825 3 H py + 155 1.082842 8 H py 10 -1.063655 1 Li s + 52 0.947011 4 H s 32 0.918632 2 H s + 65 -0.681696 5 Li s 123 -0.664156 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.703079D-01 + MO Center= -3.4D-02, -9.4D-01, -3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.662821 2 H s 53 1.647253 4 H s + 94 1.283011 6 Li s 65 -1.186013 5 Li s + 123 -1.180585 7 Li s 32 -1.072807 2 H s + 52 -1.051024 4 H s 6 1.012704 1 Li s + 115 -0.843541 6 Li dyy 127 -0.703118 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.077411D+00 + MO Center= -8.4D-01, -4.2D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.625467 7 Li dzz 77 0.613710 5 Li dxx + 136 0.564805 7 Li dxy 81 -0.541990 5 Li dyz + 137 -0.534061 7 Li dxz 32 -0.517540 2 H s + 52 0.505725 4 H s 138 0.502625 7 Li dyy + 79 0.490336 5 Li dxz 80 -0.479896 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.084335D+00 + MO Center= -8.9D-01, -4.2D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.126693 7 Li dyz 78 1.034845 5 Li dxy + 137 -0.815979 7 Li dxz 79 0.792804 5 Li dxz + 33 0.582102 2 H s 145 0.569046 7 Li dyz + 53 -0.540554 4 H s 84 -0.519280 5 Li dxy + 143 0.395501 7 Li dxz 85 -0.382300 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087319D+00 + MO Center= -6.4D-01, -4.5D-01, -8.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.360611 1 Li s 14 -0.976883 1 Li s + 98 0.833530 6 Li s 10 -0.816784 1 Li s + 78 0.768215 5 Li dxy 139 0.705071 7 Li dyz + 79 0.630421 5 Li dxz 73 0.604993 5 Li s + 131 0.576836 7 Li s 137 0.570999 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.091276D+00 + MO Center= -6.6D-01, -4.7D-01, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.327107 1 Li s 6 -1.580138 1 Li s + 73 -1.165088 5 Li s 131 -1.164806 7 Li s + 78 -1.134599 5 Li dxy 139 -1.089334 7 Li dyz + 102 -0.804006 6 Li s 98 -0.711443 6 Li s + 53 0.691582 4 H s 33 0.663646 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.116254D+00 + MO Center= -6.7D-01, -4.9D-01, -7.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.982478 4 H s 33 0.974488 2 H s + 52 -0.976987 4 H s 32 0.946813 2 H s + 82 0.717554 5 Li dzz 135 -0.681859 7 Li dxx + 97 -0.659700 6 Li pz 86 0.629029 5 Li dyy + 95 0.629360 6 Li px 144 -0.620194 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.120003D+00 + MO Center= -7.3D-01, -5.4D-01, -6.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.250851 1 Li s 98 -2.033749 6 Li s + 10 1.690235 1 Li s 33 1.333172 2 H s + 27 -1.278617 1 Li dyy 123 -1.271805 7 Li s + 53 1.098118 4 H s 65 -1.004290 5 Li s + 14 -0.986707 1 Li s 32 0.950408 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.122258D+00 + MO Center= -3.4D-02, -8.2D-01, -4.7D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.792389 5 Li s 123 -2.700255 7 Li s + 53 -1.905878 4 H s 33 1.811985 2 H s + 73 -1.627701 5 Li s 131 1.579283 7 Li s + 52 -1.191582 4 H s 32 1.121339 2 H s + 69 1.023140 5 Li s 146 0.970882 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.127230D+00 + MO Center= 1.8D-01, -1.0D+00, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.723295 1 Li s 94 -2.679883 6 Li s + 65 -2.607982 5 Li s 123 -2.573722 7 Li s + 98 -2.279883 6 Li s 10 1.670984 1 Li s + 53 1.526426 4 H s 33 1.492188 2 H s + 115 1.231074 6 Li dyy 102 1.081669 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142263D+00 + MO Center= 3.6D-01, -1.1D+00, 3.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.372885 1 Li s 6 2.180071 1 Li s + 33 -1.979014 2 H s 53 -1.987492 4 H s + 14 -1.492665 1 Li s 94 1.355631 6 Li s + 131 1.199901 7 Li s 73 1.177294 5 Li s + 102 -1.101605 6 Li s 52 -1.008145 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.153388D+00 + MO Center= -7.2D-01, -5.2D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.434843 5 Li s 131 -1.417429 7 Li s + 65 -1.080211 5 Li s 69 -1.078742 5 Li s + 123 1.082820 7 Li s 127 1.077965 7 Li s + 7 1.011638 1 Li px 9 -1.012577 1 Li pz + 85 0.916602 5 Li dxz 143 -0.912111 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.157263D+00 + MO Center= 3.6D-01, -1.1D+00, 3.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.641117 1 Li s 14 -2.177800 1 Li s + 10 1.855350 1 Li s 53 -1.021891 4 H s + 33 -1.013683 2 H s 98 0.986749 6 Li s + 27 -0.958633 1 Li dyy 108 0.903234 6 Li dxz + 107 0.894945 6 Li dxy 110 0.873579 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.162627D+00 + MO Center= 1.1D+00, -1.4D+00, 1.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.477287 4 H s 33 1.465789 2 H s + 110 -1.395498 6 Li dyz 107 1.359483 6 Li dxy + 52 -1.113235 4 H s 32 1.084145 2 H s + 73 -0.982872 5 Li s 131 0.987359 7 Li s + 116 0.776994 6 Li dyz 113 -0.764321 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.166874D+00 + MO Center= -3.9D-01, -1.5D+00, -3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.468631 6 Li s 108 1.054656 6 Li dxz + 6 0.906053 1 Li s 112 -0.909820 6 Li dxx + 117 -0.891042 6 Li dzz 114 -0.829170 6 Li dxz + 21 -0.748498 1 Li dyy 19 -0.710240 1 Li dxy + 22 -0.697124 1 Li dyz 32 0.697510 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.190476D+00 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.171667 1 Li s 94 -2.071725 6 Li s + 65 2.010583 5 Li s 123 1.994911 7 Li s + 14 -1.500073 1 Li s 102 1.468548 6 Li s + 98 -1.243060 6 Li s 108 1.218522 6 Li dxz + 114 -1.145955 6 Li dxz 69 0.943718 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.199292D+00 + MO Center= -6.5D-01, -1.5D+00, -6.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.568684 6 Li s 10 -2.021149 1 Li s + 6 -1.970642 1 Li s 115 -1.517099 6 Li dyy + 65 -1.462243 5 Li s 123 -1.455089 7 Li s + 117 -1.267050 6 Li dzz 112 -1.258080 6 Li dxx + 26 -1.192684 1 Li dxz 27 0.995014 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.254078D+00 + MO Center= -9.0D-01, -1.5D+00, -9.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.021919 5 Li s 123 -3.020754 7 Li s + 9 1.558227 1 Li pz 7 -1.524542 1 Li px + 28 1.444928 1 Li dyz 25 -1.421689 1 Li dxy + 73 -1.407879 5 Li s 131 1.414645 7 Li s + 52 1.372845 4 H s 32 -1.362705 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.262475D+00 + MO Center= -7.2D-01, -1.4D+00, -7.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.703408 5 Li s 123 3.496225 7 Li s + 94 -3.407771 6 Li s 14 1.997691 1 Li s + 6 1.541415 1 Li s 20 -1.354440 1 Li dxz + 88 -1.350166 5 Li dzz 26 1.286233 1 Li dxz + 141 -1.283583 7 Li dxx 83 -1.266357 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.274059D+00 + MO Center= -8.0D-01, -1.4D+00, -7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.206096 7 Li s 65 3.069153 5 Li s + 131 1.099314 7 Li s 73 -1.059336 5 Li s + 28 0.979123 1 Li dyz 25 -0.973736 1 Li dxy + 22 -0.922461 1 Li dyz 19 0.914630 1 Li dxy + 144 0.887797 7 Li dyy 86 -0.851114 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.327141D+00 + MO Center= 5.3D-01, 3.4D+00, 5.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.325246 3 H s 148 -6.325178 8 H s + 47 2.784772 3 H px 49 2.782701 3 H pz + 154 2.784610 8 H px 156 2.782655 8 H pz + 102 -1.751740 6 Li s 14 1.162420 1 Li s + 42 1.055654 3 H s 149 -1.060321 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.349544D+00 + MO Center= -8.1D-02, -9.5D-01, -1.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.372675 5 Li s 123 1.335164 7 Li s + 41 1.239191 3 H s 148 -1.229403 8 H s + 26 -1.052035 1 Li dxz 98 -0.866099 6 Li s + 20 0.852977 1 Li dxz 82 -0.699288 5 Li dzz + 83 -0.695769 5 Li dxx 81 0.686092 5 Li dyz + + Vector 132 Occ=0.000000D+00 E= 1.401932D+00 + MO Center= 4.4D-02, -1.0D+00, 6.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.972080 7 Li s 65 6.907503 5 Li s + 146 2.620477 7 Li dzz 83 -2.595188 5 Li dxx + 144 2.477786 7 Li dyy 86 -2.457591 5 Li dyy + 141 2.407633 7 Li dxx 88 -2.391689 5 Li dzz + 135 1.554682 7 Li dxx 82 -1.540994 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450121D+00 + MO Center= -6.8D-01, -7.0D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.732666 7 Li s 65 13.333116 5 Li s + 6 8.372926 1 Li s 94 6.203847 6 Li s + 141 -4.884934 7 Li dxx 88 -4.754577 5 Li dzz + 144 -4.596655 7 Li dyy 146 -4.613555 7 Li dzz + 83 -4.481365 5 Li dxx 86 -4.470616 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460321D+00 + MO Center= -5.4D-01, -5.5D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.930991 5 Li s 123 -13.603159 7 Li s + 88 -4.804565 5 Li dzz 141 4.685668 7 Li dxx + 83 -4.567225 5 Li dxx 86 -4.534690 5 Li dyy + 146 4.458757 7 Li dzz 144 4.420778 7 Li dyy + 77 -2.500974 5 Li dxx 140 2.440377 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.517311D+00 + MO Center= 6.6D-01, -1.3D+00, 6.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.109489 6 Li s 112 -7.064476 6 Li dxx + 117 -7.054067 6 Li dzz 115 -6.530880 6 Li dyy + 65 -6.422436 5 Li s 123 -6.320404 7 Li s + 6 5.928150 1 Li s 109 -3.652729 6 Li dyy + 90 -3.521569 6 Li s 106 -3.248262 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.570212D+00 + MO Center= -6.4D-01, -1.5D+00, -6.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.896275 1 Li s 94 -8.003807 6 Li s + 24 -7.508048 1 Li dxx 29 -7.512860 1 Li dzz + 27 -6.803740 1 Li dyy 65 -4.431843 5 Li s + 123 -4.406180 7 Li s 21 -3.761005 1 Li dyy + 2 -3.655317 1 Li s 18 -3.397250 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.243719D+00 + MO Center= 5.9D-01, 3.6D+00, 6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.639179 1 Li s 102 -1.550875 6 Li s + 148 1.482952 8 H s 41 1.397903 3 H s + 131 -1.163811 7 Li s 73 -1.156448 5 Li s + 147 -1.135944 8 H s 40 -1.105463 3 H s + 42 -1.070581 3 H s 149 -1.068461 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359198D+00 + MO Center= 5.4D-01, 3.2D+00, 5.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.547124 8 H s 41 3.500352 3 H s + 102 3.284498 6 Li s 149 1.967409 8 H s + 42 -1.933371 3 H s 14 -1.873173 1 Li s + 150 -1.539995 8 H s 43 1.485027 3 H s + 147 1.063343 8 H s 40 -1.032512 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.366718D+00 + MO Center= 1.5D-01, -8.2D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.007115 4 H s 32 2.984152 2 H s + 51 -1.917810 4 H s 31 -1.901061 2 H s + 53 -1.561244 4 H s 33 -1.545634 2 H s + 102 -1.343035 6 Li s 41 -1.263668 3 H s + 98 1.131456 6 Li s 50 1.114794 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.391011D+00 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.388628 2 H s 52 -3.348609 4 H s + 31 -2.028140 2 H s 51 2.007275 4 H s + 30 1.174265 2 H s 50 -1.162480 4 H s + 33 -1.148777 2 H s 53 1.145391 4 H s + 95 0.728226 6 Li px 97 -0.728231 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.217876D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.559059 3 H s 148 0.556307 8 H s + 44 0.521837 3 H px 46 0.521402 3 H pz + 151 -0.521584 8 H px 153 -0.521246 8 H pz + 47 -0.387863 3 H px 49 -0.387571 3 H pz + 154 0.388508 8 H px 156 0.388242 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.539814D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595490 8 H px 153 -0.595629 8 H pz + 44 0.587917 3 H px 46 -0.588223 3 H pz + 127 -0.353550 7 Li s 69 0.346339 5 Li s + 154 -0.288710 8 H px 156 0.288712 8 H pz + 47 -0.286980 3 H px 49 0.287167 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.565283D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.020178 6 Li s 45 -0.845629 3 H py + 152 -0.833902 8 H py 33 -0.588146 2 H s + 53 -0.589693 4 H s 94 0.445955 6 Li s + 48 0.424170 3 H py 155 0.417852 8 H py + 14 -0.350010 1 Li s 123 0.349117 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.716435D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.893239 2 H s 52 -0.894706 4 H s + 35 -0.847385 2 H py 55 0.848031 4 H py + 38 0.554849 2 H py 58 -0.555141 4 H py + 97 -0.298870 6 Li pz 95 0.292321 6 Li px + 68 0.290278 5 Li pz 124 -0.287976 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.740931D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.868228 2 H py 55 0.864955 4 H py + 32 -0.788768 2 H s 52 -0.778840 4 H s + 38 -0.583658 2 H py 58 -0.581304 4 H py + 95 -0.411284 6 Li px 97 -0.402844 6 Li pz + 68 0.393901 5 Li pz 124 0.392326 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.817227D+00 + MO Center= 1.1D-01, -1.2D+00, 5.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447958 1 Li s 14 -0.932413 1 Li s + 54 -0.853502 4 H px 36 -0.829523 2 H pz + 52 -0.682086 4 H s 32 -0.652545 2 H s + 57 0.646783 4 H px 10 -0.634816 1 Li s + 39 0.628389 2 H pz 7 0.575798 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829915D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645649 3 H px 46 -0.645481 3 H pz + 151 -0.637493 8 H px 153 0.637392 8 H pz + 47 -0.468815 3 H px 49 0.468695 3 H pz + 154 0.463364 8 H px 156 -0.463297 8 H pz + 131 0.240694 7 Li s 73 -0.237227 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.835224D+00 + MO Center= 5.7D-01, 3.5D+00, 5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.898548 8 H py 45 0.888220 3 H py + 155 0.657591 8 H py 48 -0.651074 3 H py + 98 0.528539 6 Li s 6 -0.427811 1 Li s + 14 0.360547 1 Li s 10 -0.278337 1 Li s + 102 -0.223912 6 Li s 52 0.220503 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.839875D+00 + MO Center= 8.7D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.100428 2 H s 52 -1.086683 4 H s + 36 0.906795 2 H pz 9 -0.901381 1 Li pz + 54 -0.887027 4 H px 7 0.871781 1 Li px + 39 -0.708535 2 H pz 57 0.693116 4 H px + 13 0.459054 1 Li pz 11 -0.444952 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.956201D+00 + MO Center= 3.4D-01, -1.3D+00, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.283917 6 Li s 65 -0.913910 5 Li s + 56 0.895188 4 H pz 59 -0.786839 4 H pz + 34 0.742029 2 H px 123 -0.731110 7 Li s + 37 -0.652421 2 H px 115 -0.644055 6 Li dyy + 14 0.560392 1 Li s 6 0.538156 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.960142D+00 + MO Center= -7.7D-02, -1.3D+00, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.193049 7 Li s 65 -1.050391 5 Li s + 34 -0.962450 2 H px 37 0.846842 2 H px + 56 0.823167 4 H pz 59 -0.723601 4 H pz + 73 0.367289 5 Li s 131 -0.350427 7 Li s + 144 -0.290850 7 Li dyy 146 -0.278743 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.287292D+00 + MO Center= -3.5D-01, -8.3D-01, -3.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.760250 5 Li s 123 2.772249 7 Li s + 94 2.582169 6 Li s 6 -1.695292 1 Li s + 60 -0.904637 5 Li s 118 -0.908751 7 Li s + 89 -0.781465 6 Li s 144 -0.702759 7 Li dyy + 86 -0.698632 5 Li dyy 146 -0.699122 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.318298D+00 + MO Center= -7.4D-01, -4.4D-01, -7.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.298408 5 Li s 123 -3.290095 7 Li s + 60 -1.142339 5 Li s 73 1.138720 5 Li s + 118 1.139177 7 Li s 131 -1.134678 7 Li s + 61 0.898375 5 Li s 119 -0.895733 7 Li s + 86 -0.857456 5 Li dyy 88 -0.853334 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.369450D+00 + MO Center= -2.4D-01, -1.1D+00, -2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.459183 1 Li s 94 -1.887428 6 Li s + 65 1.697873 5 Li s 123 1.689840 7 Li s + 14 1.231301 1 Li s 102 -1.081299 6 Li s + 1 -0.903901 1 Li s 89 0.887297 6 Li s + 90 -0.793639 6 Li s 2 0.732237 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401967D+00 + MO Center= -3.3D-02, -1.5D+00, -4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.388918 1 Li s 94 2.823336 6 Li s + 1 -1.177727 1 Li s 14 1.173852 1 Li s + 89 -1.054454 6 Li s 2 0.931730 1 Li s + 24 -0.887537 1 Li dxx 29 -0.886890 1 Li dzz + 27 -0.881501 1 Li dyy 90 0.865994 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.017015D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.620428 3 H s 148 -1.622378 8 H s + 102 -1.139850 6 Li s 47 0.937523 3 H px + 49 0.936830 3 H pz 154 0.937603 8 H px + 156 0.936897 8 H pz 44 -0.823387 3 H px + 46 -0.822775 3 H pz 151 -0.823444 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.757 0.907 0.796 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.898 0.779 0.861 0.936 0.974 0.956 0.701 0.856 0.636 0.593 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.603 0.748 0.871 0.747 0.625 0.805 0.822 0.940 0.787 0.771 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.905 0.896 0.907 0.895 0.896 0.928 0.899 0.907 0.943 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 42 43 46 47 49 50 48 + overlap 0.946 0.842 0.779 0.685 0.834 0.807 0.865 0.715 0.830 0.759 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.655 0.824 0.703 0.933 0.898 0.962 0.765 0.814 0.974 0.945 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.951 0.938 0.948 0.964 0.978 0.989 0.985 0.959 0.961 0.993 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 76 75 78 77 79 81 + overlap 0.978 0.965 0.987 0.978 0.978 0.980 0.981 0.974 0.912 0.983 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 89 90 + overlap 0.954 0.889 0.903 0.789 0.842 0.759 0.931 0.666 0.874 0.916 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.789 0.736 0.987 0.845 0.997 0.940 0.996 0.989 0.985 0.983 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.992 0.997 0.999 0.999 0.997 0.990 0.996 0.971 1.000 0.974 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 119 118 118 123 + overlap 0.992 0.959 0.810 0.922 0.624 0.590 0.766 0.587 0.701 0.820 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 121 122 126 126 127 128 129 130 + overlap 0.535 0.722 0.863 0.577 0.739 0.650 0.988 0.993 0.988 0.994 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.990 0.992 0.960 0.991 0.945 0.981 1.000 0.984 0.984 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.945 1.000 0.946 0.999 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.998 1.000 0.978 0.979 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48468446 y = -1.33053775 z = -0.48450612 + + moments of inertia (a.u.) + ------------------ + 488.689569500218 -10.613028112743 145.024581801298 + -10.613028112743 618.961444989242 -9.806978612756 + 145.024581801298 -9.806978612756 483.147439974403 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.299168 4.234750 1.211651 -5.147233 + 1 0 1 0 -1.414420 6.530261 5.378795 -13.323476 + 1 0 0 1 0.292549 4.205688 1.226899 -5.140038 + + 2 2 0 0 2.238565 -79.935221 -58.990025 141.163811 + 2 1 1 0 -0.714433 -12.731983 -9.300810 21.318360 + 2 1 0 1 -13.390458 22.646573 26.013304 -62.050335 + 2 0 2 0 -11.355994 -89.655050 -82.128896 160.427952 + 2 0 1 1 -0.817659 -12.689812 -9.336812 21.208965 + 2 0 0 2 2.757673 -80.935023 -60.050725 143.743420 + + Line search: + step= 1.00 grad=-1.6D-04 hess= 5.6D-05 energy= -29.707074 mode=downhill + new step= 1.41 predicted energy= -29.707083 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.00184317 -1.63215323 -0.99637379 + 2 h 1.0000 -0.99660427 -1.34484456 1.23400855 + 3 h 1.0000 0.27767753 3.65300626 0.29297283 + 4 h 1.0000 1.22951246 -1.33377822 -1.02699164 + 5 li 3.0000 1.31708265 -0.40283981 -2.85057151 + 6 li 3.0000 1.15126164 -1.41190742 1.12810085 + 7 li 3.0000 -2.82433578 -0.41857434 1.36091408 + 8 h 1.0000 0.87199544 3.60128343 0.88690011 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.3114792488 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.0851067907 -13.2673079083 -5.0775071625 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 157.2 + Time prior to 1st pass: 157.2 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7070765805 -4.60D+01 8.71D-05 5.10D-06 157.4 + 4.31D-05 4.47D-06 + d= 0,ls=0.0,diis 2 -29.7070828637 -6.28D-06 4.29D-05 5.74D-07 157.7 + 1.43D-05 5.47D-07 + d= 0,ls=0.0,diis 3 -29.7070834007 -5.37D-07 2.59D-05 1.68D-07 157.9 + 5.60D-06 1.36D-07 + d= 0,ls=0.0,diis 4 -29.7070835667 -1.66D-07 1.41D-05 4.48D-08 158.1 + 1.97D-06 2.25D-08 + d= 0,ls=0.0,diis 5 -29.7070836004 -3.37D-08 8.37D-06 3.04D-08 158.4 + 1.23D-06 1.25D-08 + + + Total DFT energy = -29.707083600374 + One electron energy = -71.408211523240 + Coulomb energy = 31.222374328543 + Exchange-Corr. energy = -5.832725654447 + Nuclear repulsion energy = 16.311479248770 + + Numeric. integr. density = 14.999999845334 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781666D+00 + MO Center= -2.8D+00, -4.2D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587327 7 Li s 119 0.436012 7 Li s + 123 0.088765 7 Li s 131 -0.046078 7 Li s + 73 0.040773 5 Li s 141 -0.037454 7 Li dxx + 146 -0.036738 7 Li dzz 144 -0.035403 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781383D+00 + MO Center= 1.3D+00, -4.0D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587321 5 Li s 61 0.436022 5 Li s + 65 0.088559 5 Li s 73 -0.046193 5 Li s + 131 0.040911 7 Li s 88 -0.037489 5 Li dzz + 83 -0.036645 5 Li dxx 86 -0.035396 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.775209D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587378 6 Li s 90 0.435427 6 Li s + 94 0.084706 6 Li s 112 -0.039742 6 Li dxx + 117 -0.039646 6 Li dzz 115 -0.035329 6 Li dyy + 102 -0.031775 6 Li s 73 0.027318 5 Li s + 131 0.027327 7 Li s 14 -0.025335 1 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748874D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588066 1 Li s 2 0.431481 1 Li s + 6 0.108039 1 Li s 14 -0.059380 1 Li s + 24 -0.047564 1 Li dxx 29 -0.047601 1 Li dzz + 27 -0.043257 1 Li dyy 10 0.037790 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.533027D-01 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246934 3 H s 148 0.246517 8 H s + 42 0.192296 3 H s 149 0.192855 8 H s + 40 0.181820 3 H s 147 0.182113 8 H s + 14 -0.142620 1 Li s 73 0.059845 5 Li s + 131 0.060023 7 Li s 10 -0.051680 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.902461D-01 + MO Center= 2.8D-02, -1.3D+00, 3.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.259417 2 H s 52 0.256712 4 H s + 94 0.238013 6 Li s 6 0.197123 1 Li s + 31 0.168066 2 H s 51 0.166543 4 H s + 123 0.114810 7 Li s 65 0.113871 5 Li s + 30 0.112859 2 H s 50 0.111882 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.612908D-01 + MO Center= 4.3D-02, -1.3D+00, 1.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.312025 4 H s 32 0.310347 2 H s + 51 -0.188279 4 H s 31 0.187061 2 H s + 65 -0.162133 5 Li s 123 0.160909 7 Li s + 50 -0.123214 4 H s 30 0.122372 2 H s + 73 0.068613 5 Li s 131 -0.068832 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.671075D-01 + MO Center= -1.5D+00, -6.1D-01, -1.5D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.332021 1 Li s 102 -0.310375 6 Li s + 14 0.286614 1 Li s 65 0.225017 5 Li s + 123 0.226051 7 Li s 6 0.212939 1 Li s + 98 -0.197339 6 Li s 94 -0.153540 6 Li s + 66 -0.148116 5 Li px 126 -0.146611 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.441834D-01 + MO Center= -1.4D+00, -2.0D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.519618 5 Li s 131 -0.519734 7 Li s + 123 -0.318909 7 Li s 65 0.316704 5 Li s + 127 -0.313741 7 Li s 69 0.311107 5 Li s + 124 0.156221 7 Li px 68 -0.152944 5 Li pz + 17 0.141823 1 Li pz 15 -0.139556 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.300786D-01 + MO Center= 7.0D-01, -4.3D-01, 6.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.725108 6 Li s 69 0.310325 5 Li s + 127 0.308082 7 Li s 94 0.270332 6 Li s + 6 -0.230151 1 Li s 98 0.205481 6 Li s + 73 -0.192317 5 Li s 131 -0.190831 7 Li s + 10 -0.169506 1 Li s 99 0.165920 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.213320D-01 + MO Center= -2.1D-01, -2.3D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.165350 1 Li s 73 -1.074023 5 Li s + 131 -1.062018 7 Li s 98 0.423532 6 Li s + 16 0.251124 1 Li py 10 0.228705 1 Li s + 102 0.204597 6 Li s 76 -0.196170 5 Li pz + 132 -0.191951 7 Li px 33 -0.190157 2 H s + + Vector 12 Occ=0.000000D+00 E=-1.150866D-01 + MO Center= 3.3D-01, -7.6D-01, 3.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.420905 6 Li s 14 -0.531515 1 Li s + 131 -0.457164 7 Li s 73 -0.454560 5 Li s + 99 0.274624 6 Li px 101 0.271803 6 Li pz + 94 0.249270 6 Li s 10 0.234448 1 Li s + 103 -0.190271 6 Li px 105 -0.186528 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.117621D-01 + MO Center= 2.4D-01, -3.1D-01, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.097813 5 Li s 131 -2.101405 7 Li s + 17 0.692221 1 Li pz 15 -0.679495 1 Li px + 33 0.446993 2 H s 53 -0.448270 4 H s + 70 0.342255 5 Li px 130 -0.340796 7 Li pz + 76 0.316828 5 Li pz 132 -0.315420 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.431181D-02 + MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.440914 5 Li py 129 -0.442883 7 Li py + 73 0.359001 5 Li s 131 -0.346848 7 Li s + 15 -0.244663 1 Li px 17 0.245376 1 Li pz + 53 0.183021 4 H s 33 -0.179674 2 H s + 133 -0.179411 7 Li py 101 0.178397 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.171094D-02 + MO Center= 6.2D-01, -5.8D-01, 6.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.512732 6 Li s 14 2.360042 1 Li s + 43 0.614139 3 H s 150 -0.612200 8 H s + 100 -0.598605 6 Li py 104 -0.509746 6 Li py + 15 0.430663 1 Li px 17 0.422932 1 Li pz + 103 0.395910 6 Li px 105 0.387678 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.209189D-02 + MO Center= -8.7D-02, -2.2D-01, -8.1D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.713814 1 Li s 98 -0.554406 6 Li s + 33 -0.448166 2 H s 53 -0.448972 4 H s + 131 0.359867 7 Li s 73 0.356105 5 Li s + 102 -0.343004 6 Li s 72 0.322419 5 Li pz + 128 0.322890 7 Li px 12 -0.301817 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.870516D-02 + MO Center= -4.6D-01, -1.9D-01, -4.3D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.822233 7 Li s 69 -0.810849 5 Li s + 33 0.799871 2 H s 53 0.777071 4 H s + 102 -0.725365 6 Li s 16 -0.568119 1 Li py + 12 -0.539433 1 Li py 73 0.539263 5 Li s + 131 0.536436 7 Li s 128 -0.517616 7 Li px + + Vector 18 Occ=0.000000D+00 E=-7.552396D-02 + MO Center= 7.9D-01, -9.8D-01, 7.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.435131 4 H s 33 1.423492 2 H s + 101 -0.775721 6 Li pz 99 0.762925 6 Li px + 105 -0.626325 6 Li pz 103 0.607628 6 Li px + 72 0.528967 5 Li pz 128 -0.513742 7 Li px + 69 0.449599 5 Li s 73 -0.441790 5 Li s + + Vector 19 Occ=0.000000D+00 E=-7.150804D-02 + MO Center= -7.8D-01, -1.6D+00, -7.6D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.465033 1 Li s 102 -6.339326 6 Li s + 73 -1.867282 5 Li s 131 -1.864445 7 Li s + 103 0.915564 6 Li px 98 0.901057 6 Li s + 105 0.902181 6 Li pz 15 0.751012 1 Li px + 17 0.736089 1 Li pz 10 -0.732080 1 Li s + + Vector 20 Occ=0.000000D+00 E=-7.012050D-02 + MO Center= -1.3D+00, 1.5D-01, -1.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.796091 1 Li s 131 -4.861720 7 Li s + 73 -4.813935 5 Li s 102 3.051541 6 Li s + 76 -0.928636 5 Li pz 43 -0.920894 3 H s + 132 -0.924322 7 Li px 104 0.865412 6 Li py + 150 0.836988 8 H s 33 -0.789155 2 H s + + Vector 21 Occ=0.000000D+00 E=-6.659432D-02 + MO Center= 5.2D-01, -1.8D+00, 5.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.736196 6 Li s 98 -0.994977 6 Li s + 150 0.700677 8 H s 13 0.624263 1 Li pz + 11 0.616216 1 Li px 43 -0.584588 3 H s + 73 -0.579896 5 Li s 76 -0.581943 5 Li pz + 104 0.571584 6 Li py 132 -0.568119 7 Li px + + Vector 22 Occ=0.000000D+00 E=-6.536408D-02 + MO Center= -2.4D+00, 1.1D+00, -2.4D+00, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.658450 5 Li s 131 -2.606709 7 Li s + 69 -1.417827 5 Li s 127 1.403581 7 Li s + 74 -0.779318 5 Li px 134 0.754373 7 Li pz + 53 0.328497 4 H s 33 -0.325200 2 H s + 72 -0.258439 5 Li pz 11 0.256445 1 Li px + + Vector 23 Occ=0.000000D+00 E=-6.309683D-02 + MO Center= 9.3D-02, 5.4D-01, 1.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.320947 6 Li pz 103 1.293780 6 Li px + 73 -1.142467 5 Li s 17 1.106607 1 Li pz + 15 -1.098858 1 Li px 76 -1.072033 5 Li pz + 132 1.060143 7 Li px 131 1.016575 7 Li s + 134 0.830847 7 Li pz 13 0.800654 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.995338D-02 + MO Center= -9.6D-01, 6.1D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.517784 1 Li s 73 -6.133265 5 Li s + 131 -6.148550 7 Li s 10 3.695803 1 Li s + 102 1.761372 6 Li s 76 -1.739206 5 Li pz + 132 -1.738992 7 Li px 134 1.459746 7 Li pz + 74 1.444366 5 Li px 69 -1.382767 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.756576D-02 + MO Center= -3.4D-01, -1.5D+00, -3.5D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.688987 1 Li s 73 -8.817762 5 Li s + 131 -8.838003 7 Li s 102 6.792749 6 Li s + 16 1.926352 1 Li py 134 1.795782 7 Li pz + 15 -1.777983 1 Li px 74 1.772801 5 Li px + 17 -1.728365 1 Li pz 76 -1.249720 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.508168D-02 + MO Center= 2.8D-01, -5.1D-01, 2.9D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.260301 6 Li s 14 -12.931439 1 Li s + 131 -4.102018 7 Li s 73 -3.992546 5 Li s + 103 -3.933726 6 Li px 105 -3.895407 6 Li pz + 15 -3.305822 1 Li px 10 -3.213834 1 Li s + 17 -3.170173 1 Li pz 98 2.564995 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.318652D-02 + MO Center= -1.1D+00, -3.3D+00, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.762547 5 Li s 131 -5.566216 7 Li s + 17 5.232404 1 Li pz 15 -5.087322 1 Li px + 103 1.652068 6 Li px 105 -1.604772 6 Li pz + 74 -1.005829 5 Li px 134 0.969460 7 Li pz + 72 -0.757316 5 Li pz 128 0.757550 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.942499D-02 + MO Center= -1.0D-01, -1.4D+00, -9.9D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.858451 1 Li pz 73 -3.777930 5 Li s + 15 3.751648 1 Li px 131 3.719841 7 Li s + 133 -1.628266 7 Li py 75 1.603048 5 Li py + 76 0.907359 5 Li pz 132 -0.893663 7 Li px + 103 -0.870332 6 Li px 105 0.837946 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.724001D-02 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.820279 6 Li s 73 -5.336708 5 Li s + 131 -5.182087 7 Li s 14 2.745705 1 Li s + 132 -1.852279 7 Li px 76 -1.836910 5 Li pz + 98 1.326308 6 Li s 103 -1.236388 6 Li px + 105 -1.205212 6 Li pz 16 1.146920 1 Li py + + Vector 30 Occ=0.000000D+00 E=-4.402317D-02 + MO Center= -7.4D-01, -2.2D+00, -7.4D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.898064 1 Li s 102 -11.200934 6 Li s + 73 -8.986749 5 Li s 131 -8.935441 7 Li s + 16 5.531353 1 Li py 15 3.622665 1 Li px + 17 3.595198 1 Li pz 103 1.858655 6 Li px + 10 1.840289 1 Li s 105 1.833330 6 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.673048D-02 + MO Center= -5.7D-01, -1.4D+00, -5.1D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.846441 5 Li s 131 -40.584670 7 Li s + 17 16.420020 1 Li pz 15 -16.225640 1 Li px + 134 6.404744 7 Li pz 74 -6.311914 5 Li px + 75 -5.120300 5 Li py 133 5.048049 7 Li py + 76 4.257679 5 Li pz 132 -4.095495 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.626437D-02 + MO Center= 3.0D-01, -1.7D+00, 2.3D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.686476 6 Li s 131 -7.465224 7 Li s + 73 -6.039151 5 Li s 132 -3.063845 7 Li px + 76 -2.899966 5 Li pz 104 2.713967 6 Li py + 14 2.587519 1 Li s 10 1.889586 1 Li s + 98 -1.637199 6 Li s 103 -1.423084 6 Li px + + Vector 33 Occ=0.000000D+00 E=-3.257122D-02 + MO Center= 1.6D+00, -1.7D+00, 1.9D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.637116 5 Li s 103 -4.114671 6 Li px + 105 4.012123 6 Li pz 14 -3.277795 1 Li s + 134 -2.377895 7 Li pz 131 -2.081738 7 Li s + 74 1.829675 5 Li px 76 1.430452 5 Li pz + 33 1.224785 2 H s 53 -1.188318 4 H s + + Vector 34 Occ=0.000000D+00 E=-3.222120D-02 + MO Center= -8.1D-01, -1.4D+00, -1.0D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 67.871313 1 Li s 131 -29.491806 7 Li s + 73 -28.901942 5 Li s 102 -8.138693 6 Li s + 16 7.453510 1 Li py 74 6.084636 5 Li px + 134 6.010797 7 Li pz 132 -4.129401 7 Li px + 76 -4.055388 5 Li pz 17 2.591155 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.774790D-02 + MO Center= -7.0D-01, -1.0D+00, -6.6D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.369321 1 Li s 102 -42.938632 6 Li s + 15 8.510305 1 Li px 17 8.007602 1 Li pz + 103 7.627523 6 Li px 105 7.406460 6 Li pz + 73 -5.240107 5 Li s 131 -3.813197 7 Li s + 16 1.846470 1 Li py 69 -1.780005 5 Li s + + Vector 36 Occ=0.000000D+00 E=-2.727402D-02 + MO Center= -1.5D+00, 4.6D-01, -1.5D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 33.413195 5 Li s 131 -33.408734 7 Li s + 17 9.558310 1 Li pz 15 -9.025649 1 Li px + 76 6.744977 5 Li pz 132 -6.703196 7 Li px + 134 3.895163 7 Li pz 75 -3.817117 5 Li py + 74 -3.784658 5 Li px 133 3.776075 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.408469D-02 + MO Center= 4.8D-01, 1.0D-01, 4.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.467229 1 Li s 102 5.731728 6 Li s + 98 -4.247978 6 Li s 69 -3.967670 5 Li s + 127 -3.982688 7 Li s 131 -3.766612 7 Li s + 73 -3.468122 5 Li s 12 2.150347 1 Li py + 130 1.939333 7 Li pz 70 1.890070 5 Li px + + Vector 38 Occ=0.000000D+00 E=-2.210157D-02 + MO Center= -3.3D-01, -5.8D-01, -3.4D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.954365 6 Li s 73 -19.373971 5 Li s + 131 -18.673533 7 Li s 14 13.844808 1 Li s + 103 -4.942001 6 Li px 105 -4.889358 6 Li pz + 10 -4.469524 1 Li s 76 -4.307700 5 Li pz + 132 -4.161360 7 Li px 16 3.662312 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.011696D-02 + MO Center= 7.8D-01, -4.1D-01, 7.5D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.738995 6 Li s 14 -8.690113 1 Li s + 98 6.593949 6 Li s 33 -2.981930 2 H s + 53 -2.964159 4 H s 99 -2.788731 6 Li px + 101 -2.740995 6 Li pz 73 -2.485111 5 Li s + 43 2.328320 3 H s 131 -2.139587 7 Li s + + Vector 40 Occ=0.000000D+00 E=-1.719572D-02 + MO Center= -3.9D-01, 1.4D+00, -3.9D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.255247 7 Li s 73 19.978872 5 Li s + 17 8.823880 1 Li pz 15 -8.643778 1 Li px + 69 -6.140923 5 Li s 127 6.101262 7 Li s + 13 -4.229681 1 Li pz 11 4.171653 1 Li px + 134 3.566154 7 Li pz 74 -3.444843 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.511430D-02 + MO Center= 9.8D-01, 1.2D+00, 9.7D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.385804 1 Li s 102 -19.195729 6 Li s + 73 -11.099356 5 Li s 131 -10.757151 7 Li s + 16 5.188205 1 Li py 98 -3.423050 6 Li s + 74 3.238128 5 Li px 103 3.252518 6 Li px + 105 3.228237 6 Li pz 134 3.192851 7 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.758687D-03 + MO Center= -3.7D-01, -2.0D+00, -3.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.662684 5 Li s 131 -20.633244 7 Li s + 17 10.462418 1 Li pz 15 -10.196892 1 Li px + 133 3.151826 7 Li py 75 -3.120885 5 Li py + 134 2.634809 7 Li pz 74 -2.597278 5 Li px + 33 -2.135015 2 H s 53 2.056982 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.735363D-03 + MO Center= -1.8D-01, -5.2D-01, -1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.573764 1 Li s 102 -7.788226 6 Li s + 69 4.041486 5 Li s 127 4.006046 7 Li s + 10 -3.657602 1 Li s 128 1.910528 7 Li px + 72 1.870383 5 Li pz 15 1.836401 1 Li px + 53 -1.737620 4 H s 33 -1.664945 2 H s + + Vector 44 Occ=0.000000D+00 E= 7.575571D-03 + MO Center= 3.2D-01, -2.1D+00, 3.0D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.262244 1 Li s 73 -17.205706 5 Li s + 131 -17.000239 7 Li s 102 12.828094 6 Li s + 98 -7.838497 6 Li s 10 5.112564 1 Li s + 76 -3.666251 5 Li pz 16 3.625159 1 Li py + 132 -3.606207 7 Li px 33 3.370412 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.267511D-02 + MO Center= 2.0D-01, 8.8D-01, 1.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.671667 1 Li s 102 -12.354281 6 Li s + 73 -8.134362 5 Li s 131 -7.999900 7 Li s + 10 -6.169157 1 Li s 98 3.761954 6 Li s + 15 2.901790 1 Li px 17 2.751451 1 Li pz + 105 2.611018 6 Li pz 103 2.586457 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.315899D-02 + MO Center= -1.1D+00, -1.9D+00, -1.0D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.571255 1 Li pz 11 1.470670 1 Li px + 103 1.280832 6 Li px 105 -1.218412 6 Li pz + 17 1.173187 1 Li pz 15 -1.025032 1 Li px + 128 1.024488 7 Li px 72 -1.010688 5 Li pz + 73 -0.998996 5 Li s 127 0.969594 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.832769D-02 + MO Center= -2.2D-01, -1.6D+00, -1.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.666160 5 Li s 131 -12.655059 7 Li s + 33 -6.679744 2 H s 53 6.621545 4 H s + 15 -2.902640 1 Li px 17 2.878663 1 Li pz + 127 2.807239 7 Li s 69 -2.739234 5 Li s + 76 2.385502 5 Li pz 132 -2.380615 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.057390D-02 + MO Center= -1.2D+00, -6.9D-01, -1.2D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.971735 1 Li s 131 -9.418879 7 Li s + 73 -9.274512 5 Li s 102 -5.620299 6 Li s + 10 -4.332362 1 Li s 16 3.853097 1 Li py + 15 3.649314 1 Li px 17 3.646837 1 Li pz + 132 -2.351928 7 Li px 76 -2.338604 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.672256D-02 + MO Center= -1.7D-01, -8.6D-01, -1.2D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.188411 7 Li s 73 3.116726 5 Li s + 103 -2.103890 6 Li px 105 2.031850 6 Li pz + 99 1.924452 6 Li px 101 -1.926570 6 Li pz + 127 1.517184 7 Li s 69 -1.422264 5 Li s + 128 1.236653 7 Li px 72 -1.204703 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.760668D-02 + MO Center= 2.5D-02, -9.9D-01, 2.5D-03, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.938972 6 Li s 14 -19.350709 1 Li s + 98 -9.593930 6 Li s 103 -3.818903 6 Li px + 105 -3.798071 6 Li pz 69 3.583655 5 Li s + 127 3.521157 7 Li s 15 -3.167372 1 Li px + 17 -3.106460 1 Li pz 10 2.856793 1 Li s + + Vector 51 Occ=0.000000D+00 E= 3.284353D-02 + MO Center= -3.3D-01, -8.2D-01, -3.3D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.310454 6 Li s 131 -4.208077 7 Li s + 73 -3.855614 5 Li s 98 3.106205 6 Li s + 10 -2.555351 1 Li s 100 2.011673 6 Li py + 43 1.788902 3 H s 53 1.751643 4 H s + 33 1.709850 2 H s 72 -1.605323 5 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.871706D-02 + MO Center= -6.6D-01, -4.3D-01, -6.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.399614 5 Li s 131 -31.241524 7 Li s + 17 10.726124 1 Li pz 15 -10.538192 1 Li px + 69 -4.642265 5 Li s 127 4.622331 7 Li s + 76 4.288716 5 Li pz 132 -4.224803 7 Li px + 134 4.220849 7 Li pz 74 -4.167868 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.121517D-02 + MO Center= -4.5D-01, -2.0D+00, -4.4D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.461505 1 Li s 131 -13.808728 7 Li s + 73 -13.590508 5 Li s 102 -13.343430 6 Li s + 33 4.823850 2 H s 53 4.816474 4 H s + 98 -3.632282 6 Li s 16 3.419681 1 Li py + 10 -3.348230 1 Li s 17 2.791396 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.133652D-02 + MO Center= -3.1D-01, -1.8D+00, -3.1D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.129110 1 Li s 73 -11.435513 5 Li s + 131 -11.457680 7 Li s 10 -8.678168 1 Li s + 33 -5.583976 2 H s 53 -5.553206 4 H s + 98 4.597171 6 Li s 102 -4.512675 6 Li s + 69 4.008071 5 Li s 127 4.008621 7 Li s + + Vector 55 Occ=0.000000D+00 E= 5.286096D-02 + MO Center= -1.0D+00, -5.6D-01, -1.0D+00, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.690412 1 Li s 14 -8.035904 1 Li s + 131 6.627258 7 Li s 73 6.307913 5 Li s + 102 -5.253171 6 Li s 127 -4.382708 7 Li s + 69 -4.272691 5 Li s 98 3.515630 6 Li s + 12 3.308765 1 Li py 16 -2.481172 1 Li py + + Vector 56 Occ=0.000000D+00 E= 5.751261D-02 + MO Center= 3.2D-02, -5.0D-01, 9.5D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.780014 5 Li s 131 -11.499637 7 Li s + 33 -4.528760 2 H s 53 4.498799 4 H s + 69 -4.473162 5 Li s 127 4.334667 7 Li s + 17 3.032255 1 Li pz 15 -3.006027 1 Li px + 76 2.532445 5 Li pz 132 -2.471414 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.555968D-02 + MO Center= -5.9D-01, -1.1D+00, -6.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.723332 6 Li s 14 8.564704 1 Li s + 33 -6.662956 2 H s 53 -6.655436 4 H s + 10 5.504293 1 Li s 11 2.697518 1 Li px + 13 2.617655 1 Li pz 127 2.070375 7 Li s + 69 2.020394 5 Li s 103 1.603351 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.857008D-02 + MO Center= 3.9D-01, 3.1D+00, 4.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.392966 6 Li s 14 -6.345810 1 Li s + 73 -5.093448 5 Li s 150 -5.103595 8 H s + 43 4.949950 3 H s 131 -4.805114 7 Li s + 42 -2.631507 3 H s 103 -2.597448 6 Li px + 149 2.604072 8 H s 105 -2.571550 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.073940D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.665212 5 Li s 131 -6.594598 7 Li s + 69 -5.516244 5 Li s 127 5.526895 7 Li s + 13 -4.026320 1 Li pz 11 3.914607 1 Li px + 15 -3.326469 1 Li px 17 3.340637 1 Li pz + 130 -1.952940 7 Li pz 70 1.923322 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.218885D-02 + MO Center= 1.8D-01, -7.6D-01, 1.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.845918 1 Li s 98 -6.651722 6 Li s + 10 5.306850 1 Li s 131 -4.908388 7 Li s + 73 -4.767868 5 Li s 69 -3.018477 5 Li s + 53 2.951187 4 H s 33 2.910241 2 H s + 127 -2.895665 7 Li s 99 2.069290 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.127633D-01 + MO Center= -6.6D-01, -6.1D-01, -6.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.701073 7 Li s 73 1.653260 5 Li s + 33 1.138617 2 H s 53 -1.119591 4 H s + 52 0.957984 4 H s 32 -0.944108 2 H s + 13 -0.756911 1 Li pz 11 0.736752 1 Li px + 17 0.628466 1 Li pz 15 -0.620839 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.196703D-01 + MO Center= -2.1D-01, -1.0D+00, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.758992 1 Li s 102 -2.944956 6 Li s + 53 2.504207 4 H s 33 2.412007 2 H s + 69 -1.310737 5 Li s 127 -1.310534 7 Li s + 94 -0.949361 6 Li s 15 0.846787 1 Li px + 17 0.810896 1 Li pz 68 -0.717084 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.271805D-01 + MO Center= -2.9D-02, -1.0D+00, -3.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.844537 2 H s 53 -4.755089 4 H s + 13 -1.456366 1 Li pz 11 1.419135 1 Li px + 32 -0.798496 2 H s 52 0.800968 4 H s + 123 -0.583688 7 Li s 65 0.577660 5 Li s + 7 -0.565954 1 Li px 9 0.568587 1 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.451579D-01 + MO Center= -5.6D-01, -9.3D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.313502 1 Li s 98 -1.656383 6 Li s + 53 1.551263 4 H s 33 1.531767 2 H s + 69 -1.428743 5 Li s 127 -1.414972 7 Li s + 14 -1.028309 1 Li s 6 -0.846237 1 Li s + 73 0.676914 5 Li s 99 0.668296 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.588348D-01 + MO Center= -7.1D-01, -6.2D-01, -7.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.839921 5 Li s 131 -3.788220 7 Li s + 33 -2.758747 2 H s 53 2.723513 4 H s + 17 1.734902 1 Li pz 15 -1.709680 1 Li px + 85 -0.873392 5 Li dxz 143 0.868689 7 Li dxz + 69 -0.843360 5 Li s 127 0.833600 7 Li s + + Vector 66 Occ=0.000000D+00 E= 1.694785D-01 + MO Center= -5.2D-01, -7.3D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.196168 1 Li s 98 -3.820616 6 Li s + 33 2.720084 2 H s 53 2.687223 4 H s + 69 -1.976102 5 Li s 127 -1.979199 7 Li s + 12 1.322124 1 Li py 84 1.106743 5 Li dxy + 145 1.096481 7 Li dyz 102 1.058561 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.735301D-01 + MO Center= 1.6D-01, -9.3D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.083108 7 Li s 73 1.056600 5 Li s + 116 -0.927638 6 Li dyz 113 0.911555 6 Li dxy + 142 0.853315 7 Li dxy 87 -0.840832 5 Li dyz + 84 -0.650120 5 Li dxy 145 0.649988 7 Li dyz + 13 -0.598620 1 Li pz 11 0.595453 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.996791D-01 + MO Center= 1.3D-02, -8.7D-01, 1.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.767872 6 Li s 10 3.696814 1 Li s + 98 -3.023898 6 Li s 33 2.123614 2 H s + 53 2.101347 4 H s 73 -1.587420 5 Li s + 131 -1.552647 7 Li s 14 -1.416339 1 Li s + 69 -1.312179 5 Li s 127 -1.299710 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.099970D-01 + MO Center= 1.1D-02, -1.2D+00, 1.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.352748 1 Li s 33 3.751989 2 H s + 53 3.720034 4 H s 69 -2.869370 5 Li s + 127 -2.875782 7 Li s 73 -2.311168 5 Li s + 131 -2.284675 7 Li s 102 -2.172027 6 Li s + 10 1.632521 1 Li s 98 -1.512363 6 Li s + + Vector 70 Occ=0.000000D+00 E= 2.205579D-01 + MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.525451 6 Li s 14 5.302023 1 Li s + 131 -2.744038 7 Li s 73 -2.609210 5 Li s + 53 2.535161 4 H s 33 2.424168 2 H s + 10 -1.866382 1 Li s 69 1.643415 5 Li s + 127 1.595728 7 Li s 101 1.508888 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.227876D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.377680 5 Li s 33 2.349215 2 H s + 53 -2.237936 4 H s 131 2.220637 7 Li s + 15 1.569817 1 Li px 17 -1.558931 1 Li pz + 127 1.232440 7 Li s 69 -1.156707 5 Li s + 84 -0.989211 5 Li dxy 145 0.990822 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.461253D-01 + MO Center= -1.5D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.175823 2 H s 53 -2.850296 4 H s + 73 -2.287303 5 Li s 131 2.203328 7 Li s + 32 2.044432 2 H s 52 -1.978211 4 H s + 69 1.880645 5 Li s 127 -1.871819 7 Li s + 9 -1.155269 1 Li pz 7 1.050899 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.468236D-01 + MO Center= -2.4D-01, -1.3D+00, -2.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.608561 6 Li s 53 -4.310431 4 H s + 33 -4.113465 2 H s 14 -3.378311 1 Li s + 6 1.869107 1 Li s 102 1.455879 6 Li s + 99 -1.247072 6 Li px 101 -1.195184 6 Li pz + 7 1.052205 1 Li px 113 -1.038895 6 Li dxy + + Vector 74 Occ=0.000000D+00 E= 2.616880D-01 + MO Center= -7.8D-01, -1.1D+00, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.293143 1 Li dxx 29 -1.297266 1 Li dzz + 52 -1.185695 4 H s 32 1.138623 2 H s + 127 0.922063 7 Li s 69 -0.899924 5 Li s + 53 0.674080 4 H s 33 -0.670110 2 H s + 128 0.619672 7 Li px 72 -0.611698 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.770756D-01 + MO Center= -5.2D-01, -7.9D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.379960 1 Li s 102 -4.652231 6 Li s + 10 2.411777 1 Li s 131 -2.342598 7 Li s + 73 -2.330756 5 Li s 33 -2.172710 2 H s + 53 -2.135733 4 H s 98 1.157426 6 Li s + 25 1.115874 1 Li dxy 28 1.110966 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.870144D-01 + MO Center= 2.3D-01, -9.4D-01, 2.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.291610 1 Li s 73 -4.415717 5 Li s + 131 -4.403841 7 Li s 33 4.289104 2 H s + 53 4.269998 4 H s 32 4.083524 2 H s + 94 -4.052684 6 Li s 52 4.026953 4 H s + 10 -3.168593 1 Li s 95 2.719068 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.096584D-01 + MO Center= 8.6D-02, -1.1D+00, 6.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.741543 1 Li s 102 -8.904165 6 Li s + 10 -6.527054 1 Li s 94 3.943218 6 Li s + 98 3.757903 6 Li s 6 -3.665536 1 Li s + 7 -3.239535 1 Li px 9 -3.178475 1 Li pz + 95 -3.015864 6 Li px 97 -2.986201 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.133009D-01 + MO Center= -1.5D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.545046 5 Li s 131 -7.520667 7 Li s + 33 -5.271265 2 H s 53 5.291783 4 H s + 32 -5.062955 2 H s 52 5.076239 4 H s + 65 -3.112969 5 Li s 68 -3.068813 5 Li pz + 123 3.081325 7 Li s 124 3.029797 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.420542D-01 + MO Center= 6.5D-02, -5.2D-01, 5.9D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.243646 6 Li s 73 -3.217010 5 Li s + 131 -3.223705 7 Li s 26 2.974023 1 Li dxz + 65 2.923950 5 Li s 123 2.928407 7 Li s + 10 -2.830057 1 Li s 94 -2.539547 6 Li s + 127 2.270417 7 Li s 69 2.246182 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.545845D-01 + MO Center= 6.0D-02, 1.9D+00, 8.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.289805 1 Li s 73 -3.929883 5 Li s + 131 -3.863122 7 Li s 102 -3.036245 6 Li s + 6 -2.846697 1 Li s 10 -1.919076 1 Li s + 98 1.724567 6 Li s 127 1.634708 7 Li s + 69 1.601772 5 Li s 33 -1.551534 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.605485D-01 + MO Center= -5.0D-01, -4.5D-01, -5.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.503938 5 Li s 131 -9.505148 7 Li s + 9 -3.289873 1 Li pz 7 3.202881 1 Li px + 17 3.017618 1 Li pz 15 -2.950686 1 Li px + 65 -2.558076 5 Li s 123 2.509416 7 Li s + 66 2.291365 5 Li px 126 -2.273593 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.658601D-01 + MO Center= -3.7D-01, 5.6D-02, -2.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.717039 1 Li s 10 2.598986 1 Li s + 6 2.168980 1 Li s 98 -1.683329 6 Li s + 102 1.609733 6 Li s 123 1.599423 7 Li s + 65 1.478694 5 Li s 27 -1.224958 1 Li dyy + 33 0.986744 2 H s 144 -0.895957 7 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.693144D-01 + MO Center= -6.7D-01, -9.5D-01, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.148250 7 Li s 73 3.027117 5 Li s + 13 1.126655 1 Li pz 11 -1.114844 1 Li px + 69 1.113841 5 Li s 127 -1.048844 7 Li s + 70 -0.882994 5 Li px 130 0.864909 7 Li pz + 53 -0.855699 4 H s 33 0.812621 2 H s + + Vector 84 Occ=0.000000D+00 E= 3.820646D-01 + MO Center= -2.1D-01, -7.9D-01, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.376072 1 Li s 102 -4.064814 6 Li s + 73 -3.058475 5 Li s 131 -2.999607 7 Li s + 32 1.652856 2 H s 52 1.645832 4 H s + 98 -1.093349 6 Li s 16 1.055446 1 Li py + 68 -1.026520 5 Li pz 124 -1.029536 7 Li px + + Vector 85 Occ=0.000000D+00 E= 3.833345D-01 + MO Center= 2.0D-01, -9.9D-01, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.767091 2 H s 53 -0.748164 4 H s + 131 -0.610184 7 Li s 73 0.602922 5 Li s + 32 -0.582192 2 H s 52 0.583069 4 H s + 97 0.559195 6 Li pz 31 0.550449 2 H s + 51 -0.545911 4 H s 95 -0.543012 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.913962D-01 + MO Center= -3.7D-01, -9.9D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.929071 5 Li s 131 -2.919310 7 Li s + 9 1.557786 1 Li pz 7 -1.537220 1 Li px + 65 -1.415958 5 Li s 123 1.405592 7 Li s + 146 -1.352435 7 Li dzz 83 1.344489 5 Li dxx + 66 -1.201176 5 Li px 126 1.196420 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.941196D-01 + MO Center= -3.7D-01, -1.4D+00, -3.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.109508 1 Li s 131 -3.652803 7 Li s + 73 -3.627009 5 Li s 94 -2.644115 6 Li s + 33 -2.201055 2 H s 53 -2.204922 4 H s + 112 2.080169 6 Li dxx 117 2.079676 6 Li dzz + 115 1.864371 6 Li dyy 7 -1.558175 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.017153D-01 + MO Center= -2.6D-01, -5.3D-01, -2.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.776841 2 H s 53 2.752414 4 H s + 98 -2.044744 6 Li s 26 1.060756 1 Li dxz + 67 1.021091 5 Li py 125 1.025206 7 Li py + 94 -0.943711 6 Li s 95 0.903114 6 Li px + 97 0.885184 6 Li pz 6 0.859276 1 Li s + + Vector 89 Occ=0.000000D+00 E= 4.070997D-01 + MO Center= 2.3D-01, -9.7D-01, 2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.600712 1 Li s 102 -4.137527 6 Li s + 96 1.313022 6 Li py 73 -1.151190 5 Li s + 131 -1.152651 7 Li s 10 -1.095713 1 Li s + 65 -0.966251 5 Li s 92 -0.955752 6 Li py + 123 -0.958469 7 Li s 6 -0.943056 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.201939D-01 + MO Center= -8.4D-01, -9.6D-01, -8.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.007129 1 Li pz 7 2.967908 1 Li px + 33 -2.263656 2 H s 53 2.261994 4 H s + 73 -2.166832 5 Li s 131 2.177600 7 Li s + 146 2.000615 7 Li dzz 83 -1.978891 5 Li dxx + 13 1.870816 1 Li pz 11 -1.848213 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.278492D-01 + MO Center= -7.9D-02, -1.3D+00, -8.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.869177 1 Li s 26 -4.422559 1 Li dxz + 7 -3.355554 1 Li px 9 -3.277418 1 Li pz + 95 -3.159286 6 Li px 97 -3.080265 6 Li pz + 114 2.795718 6 Li dxz 112 2.549765 6 Li dxx + 117 2.491614 6 Li dzz 73 -2.319448 5 Li s + + Vector 92 Occ=0.000000D+00 E= 4.464618D-01 + MO Center= -6.9D-01, -1.7D+00, -6.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.230640 1 Li s 131 -3.155287 7 Li s + 73 -3.118240 5 Li s 32 -2.885754 2 H s + 52 -2.755056 4 H s 102 -2.711990 6 Li s + 8 -1.869506 1 Li py 6 -1.805421 1 Li s + 68 1.279922 5 Li pz 124 1.225123 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.524092D-01 + MO Center= 7.0D-03, -9.8D-01, -1.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.427640 2 H s 52 -4.384881 4 H s + 9 -3.554726 1 Li pz 7 3.480079 1 Li px + 97 -2.439842 6 Li pz 95 2.425580 6 Li px + 69 1.745354 5 Li s 127 -1.753327 7 Li s + 13 1.608504 1 Li pz 11 -1.582853 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.609173D-01 + MO Center= -5.0D-01, -1.1D+00, -5.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.602406 4 H s 32 4.429072 2 H s + 68 -1.864269 5 Li pz 98 -1.863728 6 Li s + 124 -1.855468 7 Li px 102 1.714922 6 Li s + 6 1.680081 1 Li s 33 1.664848 2 H s + 53 1.659903 4 H s 88 -1.608154 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.698595D-01 + MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.076984 7 Li s 73 2.052849 5 Li s + 52 -1.417315 4 H s 127 1.414915 7 Li s + 32 1.398543 2 H s 69 -1.388234 5 Li s + 9 -1.347241 1 Li pz 7 1.336465 1 Li px + 95 0.626154 6 Li px 97 -0.628163 6 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.763457D-01 + MO Center= -4.0D-01, -1.8D-01, -3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.693795 1 Li dzz 24 3.663425 1 Li dxx + 6 -2.469116 1 Li s 10 -2.209502 1 Li s + 27 2.182108 1 Li dyy 95 1.808438 6 Li px + 97 1.814633 6 Li pz 98 1.758651 6 Li s + 9 1.720370 1 Li pz 7 1.696738 1 Li px + + Vector 97 Occ=0.000000D+00 E= 4.950178D-01 + MO Center= -6.5D-02, -1.3D+00, -5.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.424614 2 H s 52 -4.361187 4 H s + 124 -2.102931 7 Li px 68 2.088839 5 Li pz + 141 -1.833445 7 Li dxx 88 1.817775 5 Li dzz + 53 1.673789 4 H s 33 -1.645908 2 H s + 131 1.313376 7 Li s 73 -1.293303 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.116463D-01 + MO Center= 1.6D-01, 1.4D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.836584 6 Li s 33 -3.143470 2 H s + 53 -3.139352 4 H s 102 -2.820827 6 Li s + 29 -2.327707 1 Li dzz 24 -2.301391 1 Li dxx + 8 -1.785837 1 Li py 32 1.750812 2 H s + 52 1.728546 4 H s 73 1.622375 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.235417D-01 + MO Center= 4.0D-01, 2.8D+00, 4.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.282236 6 Li s 14 -5.416789 1 Li s + 42 -3.549394 3 H s 149 3.297138 8 H s + 43 3.152830 3 H s 150 -3.087868 8 H s + 10 1.480830 1 Li s 103 -1.171809 6 Li px + 105 -1.159623 6 Li pz 52 -1.092276 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.518034D-01 + MO Center= -3.8D-02, -1.7D-01, -4.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.061536 6 Li s 14 -2.833076 1 Li s + 26 2.544047 1 Li dxz 33 -2.555180 2 H s + 53 -2.552112 4 H s 95 2.542220 6 Li px + 97 2.501492 6 Li pz 98 2.403301 6 Li s + 10 -2.357475 1 Li s 7 2.000447 1 Li px + + Vector 101 Occ=0.000000D+00 E= 5.844962D-01 + MO Center= -5.0D-01, -1.3D+00, -5.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.920682 1 Li pz 7 2.892539 1 Li px + 131 2.448603 7 Li s 73 -2.300906 5 Li s + 53 -2.258436 4 H s 33 2.116002 2 H s + 123 2.074998 7 Li s 65 -2.056963 5 Li s + 52 1.946340 4 H s 69 1.938219 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.855754D-01 + MO Center= 2.7D-02, -1.1D+00, 4.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.047488 6 Li s 14 3.267322 1 Li s + 73 -2.939611 5 Li s 102 2.839421 6 Li s + 131 -2.804200 7 Li s 33 2.666199 2 H s + 53 2.560063 4 H s 98 -2.434175 6 Li s + 6 2.322676 1 Li s 32 -2.027517 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.174240D-01 + MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.138390 4 H s 32 3.118499 2 H s + 73 1.295002 5 Li s 131 -1.292482 7 Li s + 69 -1.222738 5 Li s 127 1.226518 7 Li s + 65 1.100616 5 Li s 123 -1.092513 7 Li s + 97 -0.972782 6 Li pz 95 0.935779 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.338812D-01 + MO Center= 9.3D-02, -1.1D+00, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.625612 6 Li s 32 -2.106304 2 H s + 52 -2.045994 4 H s 14 1.698004 1 Li s + 95 -1.210731 6 Li px 123 1.213726 7 Li s + 98 -1.189242 6 Li s 65 1.178239 5 Li s + 97 -1.181841 6 Li pz 29 -0.902566 1 Li dzz + + Vector 105 Occ=0.000000D+00 E= 7.815311D-01 + MO Center= -1.6D-01, -1.4D+00, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.596383 2 H s 52 -2.566288 4 H s + 9 -2.312262 1 Li pz 7 2.294839 1 Li px + 24 1.337258 1 Li dxx 29 -1.316858 1 Li dzz + 25 0.935129 1 Li dxy 28 -0.934618 1 Li dyz + 69 0.815983 5 Li s 95 0.818110 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.099229D-01 + MO Center= 4.3D-01, 2.7D+00, 4.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.295374 6 Li s 14 1.217528 1 Li s + 6 -1.021047 1 Li s 94 0.682194 6 Li s + 148 0.674154 8 H s 41 0.647468 3 H s + 9 -0.635734 1 Li pz 7 -0.597670 1 Li px + 149 -0.591381 8 H s 47 -0.577998 3 H px + + Vector 107 Occ=0.000000D+00 E= 8.133413D-01 + MO Center= 4.4D-02, -1.2D+00, 4.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.743896 2 H s 52 -1.741350 4 H s + 65 1.152004 5 Li s 123 -1.153193 7 Li s + 9 -0.816567 1 Li pz 7 0.810606 1 Li px + 127 -0.801224 7 Li s 69 0.787720 5 Li s + 24 0.668268 1 Li dxx 29 -0.663536 1 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.315321D-01 + MO Center= 1.9D-01, 9.7D-01, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.721662 4 H s 32 1.694618 2 H s + 6 -1.466176 1 Li s 53 -1.210616 4 H s + 33 -1.203586 2 H s 65 -0.933096 5 Li s + 123 -0.892374 7 Li s 27 0.670634 1 Li dyy + 155 -0.633581 8 H py 48 0.599928 3 H py + + Vector 109 Occ=0.000000D+00 E= 8.354972D-01 + MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.847227 3 H px 49 -0.844802 3 H pz + 154 -0.837619 8 H px 156 0.834441 8 H pz + 131 -0.708510 7 Li s 73 0.699460 5 Li s + 69 -0.242746 5 Li s 127 0.234846 7 Li s + 7 0.160330 1 Li px 9 -0.160978 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.472289D-01 + MO Center= 3.7D-01, 2.2D+00, 3.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.209031 6 Li s 52 1.477865 4 H s + 32 1.439064 2 H s 14 1.296462 1 Li s + 102 -1.297847 6 Li s 10 -1.074450 1 Li s + 53 -1.018560 4 H s 33 -1.011150 2 H s + 48 -1.003529 3 H py 155 0.993856 8 H py + + Vector 111 Occ=0.000000D+00 E= 8.809946D-01 + MO Center= -1.2D-03, -1.1D+00, -7.1D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.476814 6 Li s 33 1.293878 2 H s + 53 1.276840 4 H s 65 -1.182369 5 Li s + 123 -1.167238 7 Li s 115 -0.934994 6 Li dyy + 32 -0.748704 2 H s 52 -0.712423 4 H s + 6 0.675903 1 Li s 59 -0.635796 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.121709D+00 + MO Center= -7.8D-01, -4.3D-01, -6.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.063580 7 Li dyz 78 1.018633 5 Li dxy + 79 0.758003 5 Li dxz 137 -0.745900 7 Li dxz + 145 0.506995 7 Li dyz 84 -0.481173 5 Li dxy + 85 -0.408979 5 Li dxz 143 0.403283 7 Li dxz + 11 0.315790 1 Li px 13 -0.316408 1 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.127315D+00 + MO Center= -6.7D-01, -4.9D-01, -7.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.494508 1 Li s 6 3.411683 1 Li s + 73 1.368616 5 Li s 78 1.360142 5 Li dxy + 131 1.357524 7 Li s 139 1.331672 7 Li dyz + 27 -1.051954 1 Li dyy 84 -0.810747 5 Li dxy + 145 -0.798475 7 Li dyz 24 -0.658434 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.133237D+00 + MO Center= -7.3D-01, -4.6D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.773939 7 Li dxz 79 0.726346 5 Li dxz + 77 0.636252 5 Li dxx 140 -0.635901 7 Li dzz + 138 0.392076 7 Li dyy 80 -0.382902 5 Li dyy + 33 0.376999 2 H s 143 0.374125 7 Li dxz + 53 -0.362257 4 H s 85 -0.347117 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.144244D+00 + MO Center= -1.0D-02, -8.2D-01, -6.1D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.312235 1 Li s 10 1.310260 1 Li s + 98 -0.991241 6 Li s 14 -0.928974 1 Li s + 107 -0.859623 6 Li dxy 110 -0.844605 6 Li dyz + 79 -0.720962 5 Li dxz 137 -0.719754 7 Li dxz + 32 -0.672245 2 H s 52 -0.669315 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.149626D+00 + MO Center= 4.2D-01, -1.2D+00, 4.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.041120 1 Li s 94 -2.174054 6 Li s + 10 2.073290 1 Li s 98 -2.032559 6 Li s + 102 1.672655 6 Li s 123 -1.678281 7 Li s + 65 -1.587689 5 Li s 27 -1.396315 1 Li dyy + 33 1.333932 2 H s 53 1.247495 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.154559D+00 + MO Center= 5.8D-02, -8.9D-01, -4.5D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.577786 1 Li s 94 -2.140156 6 Li s + 65 -2.020706 5 Li s 123 -1.961449 7 Li s + 98 -1.553489 6 Li s 10 1.380079 1 Li s + 27 -1.055771 1 Li dyy 115 1.040739 6 Li dyy + 24 -0.989583 1 Li dxx 29 -0.985617 1 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.155717D+00 + MO Center= 1.4D-01, -8.6D-01, 4.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.828645 6 Li s 6 2.067798 1 Li s + 10 1.942476 1 Li s 53 -1.542145 4 H s + 33 -1.397707 2 H s 14 -1.187138 1 Li s + 115 -1.191702 6 Li dyy 131 1.078567 7 Li s + 102 -1.005643 6 Li s 73 0.997878 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.156612D+00 + MO Center= -1.4D-01, -7.7D-01, -4.9D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.175062 5 Li s 123 -2.098978 7 Li s + 33 1.817903 2 H s 53 -1.734155 4 H s + 73 -1.066127 5 Li s 52 -1.029514 4 H s + 32 1.005744 2 H s 131 0.969977 7 Li s + 81 0.821132 5 Li dyz 136 -0.818424 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.171434D+00 + MO Center= 6.3D-01, -1.2D+00, 6.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.757236 2 H s 53 -1.743969 4 H s + 32 1.466437 2 H s 52 -1.450233 4 H s + 110 -1.199645 6 Li dyz 107 1.188576 6 Li dxy + 131 0.880787 7 Li s 73 -0.870634 5 Li s + 97 -0.723829 6 Li pz 95 0.704535 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.173841D+00 + MO Center= 2.6D-01, -1.0D+00, 2.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.756812 7 Li s 65 -1.712050 5 Li s + 14 1.650080 1 Li s 108 -1.497949 6 Li dxz + 53 1.364071 4 H s 33 1.333274 2 H s + 114 1.258469 6 Li dxz 98 -1.037617 6 Li s + 102 -0.747903 6 Li s 94 0.624206 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175164D+00 + MO Center= -2.4D-01, -7.0D-01, -2.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.549031 7 Li s 65 1.528263 5 Li s + 73 -1.279995 5 Li s 131 1.280556 7 Li s + 127 -0.979246 7 Li s 69 0.965365 5 Li s + 144 0.774615 7 Li dyy 86 -0.760582 5 Li dyy + 110 -0.714211 6 Li dyz 107 0.697933 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.187269D+00 + MO Center= -7.1D-01, -4.8D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.094795 5 Li s 123 -2.085830 7 Li s + 73 -1.496988 5 Li s 131 1.490516 7 Li s + 69 0.913798 5 Li s 127 -0.907447 7 Li s + 32 0.835478 2 H s 52 -0.832822 4 H s + 81 0.777819 5 Li dyz 136 -0.763937 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.202954D+00 + MO Center= -5.3D-01, -6.8D-01, -5.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.903270 1 Li s 98 1.772792 6 Li s + 33 -1.481557 2 H s 53 -1.478908 4 H s + 14 -0.972833 1 Li s 95 -0.769732 6 Li px + 97 -0.755241 6 Li pz 112 0.752237 6 Li dxx + 6 0.748365 1 Li s 117 0.745609 6 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.217758D+00 + MO Center= -7.3D-01, -1.4D+00, -7.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.985358 6 Li s 65 -2.698402 5 Li s + 123 -2.658564 7 Li s 115 -1.783418 6 Li dyy + 117 -1.671223 6 Li dzz 112 -1.662443 6 Li dxx + 26 -1.496887 1 Li dxz 6 -1.426099 1 Li s + 20 1.236413 1 Li dxz 98 1.162812 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.252696D+00 + MO Center= -8.9D-01, -1.5D+00, -8.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.712145 6 Li s 10 1.635900 1 Li s + 19 -1.380787 1 Li dxy 22 -1.357996 1 Li dyz + 32 0.889605 2 H s 52 0.888790 4 H s + 25 0.858117 1 Li dxy 28 0.844015 1 Li dyz + 65 -0.778087 5 Li s 123 -0.768461 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.283644D+00 + MO Center= -8.9D-01, -1.5D+00, -8.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.285097 5 Li s 123 -2.275267 7 Li s + 9 1.376236 1 Li pz 32 -1.365203 2 H s + 52 1.371864 4 H s 7 -1.345666 1 Li px + 28 1.245482 1 Li dyz 25 -1.225966 1 Li dxy + 73 -1.151385 5 Li s 131 1.152564 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.293450D+00 + MO Center= -7.6D-01, -1.3D+00, -7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.510842 6 Li s 65 -2.896734 5 Li s + 123 -2.805477 7 Li s 14 -2.182189 1 Li s + 20 1.307331 1 Li dxz 26 -1.238646 1 Li dxz + 115 -1.092204 6 Li dyy 88 1.071729 5 Li dzz + 141 1.036303 7 Li dxx 112 -1.029410 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.316664D+00 + MO Center= -8.5D-01, -1.4D+00, -8.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.359303 5 Li s 123 -3.366699 7 Li s + 131 1.259157 7 Li s 73 -1.244410 5 Li s + 28 1.194921 1 Li dyz 25 -1.182976 1 Li dxy + 22 -1.078027 1 Li dyz 19 1.067942 1 Li dxy + 9 0.934404 1 Li pz 7 -0.923427 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.327743D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.357786 3 H s 148 -6.355318 8 H s + 47 2.806710 3 H px 49 2.804800 3 H pz + 154 2.806803 8 H px 156 2.805041 8 H pz + 102 -1.788148 6 Li s 14 1.315555 1 Li s + 149 -1.085483 8 H s 42 1.074418 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.380493D+00 + MO Center= -2.0D-01, -1.0D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.946267 5 Li s 123 1.911418 7 Li s + 26 -1.077152 1 Li dxz 83 -0.887573 5 Li dxx + 146 -0.873097 7 Li dzz 20 0.851584 1 Li dxz + 82 -0.810826 5 Li dzz 86 -0.811919 5 Li dyy + 135 -0.797224 7 Li dxx 144 -0.798680 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.427665D+00 + MO Center= 4.8D-02, -1.1D+00, 6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.641296 7 Li s 65 5.606466 5 Li s + 146 2.188006 7 Li dzz 83 -2.173271 5 Li dxx + 144 2.030820 7 Li dyy 86 -2.020307 5 Li dyy + 88 -1.915494 5 Li dzz 141 1.921181 7 Li dxx + 135 1.376121 7 Li dxx 82 -1.367957 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.482766D+00 + MO Center= -3.3D-01, -9.4D-01, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.358948 7 Li s 65 11.280576 5 Li s + 94 11.025794 6 Li s 6 10.251870 1 Li s + 141 -4.020046 7 Li dxx 88 -3.998853 5 Li dzz + 112 -3.892792 6 Li dxx 117 -3.895132 6 Li dzz + 144 -3.801582 7 Li dyy 146 -3.800999 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.506524D+00 + MO Center= -6.8D-01, -4.8D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.329937 7 Li s 65 14.221039 5 Li s + 141 4.917927 7 Li dxx 88 -4.882988 5 Li dzz + 146 4.741418 7 Li dzz 83 -4.701857 5 Li dxx + 144 4.654486 7 Li dyy 86 -4.623892 5 Li dyy + 140 2.517253 7 Li dzz 77 -2.502020 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.533093D+00 + MO Center= 5.1D-01, -1.1D+00, 4.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.753660 6 Li s 65 -8.716091 5 Li s + 123 -8.507158 7 Li s 112 -6.674586 6 Li dxx + 117 -6.660840 6 Li dzz 115 -6.058025 6 Li dyy + 109 -3.476305 6 Li dyy 90 -3.294602 6 Li s + 88 3.094093 5 Li dzz 141 3.016426 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.606485D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.930576 1 Li s 24 -7.507584 1 Li dxx + 29 -7.517000 1 Li dzz 27 -6.807162 1 Li dyy + 65 -6.269017 5 Li s 123 -6.227670 7 Li s + 94 -4.634582 6 Li s 21 -3.774013 1 Li dyy + 2 -3.663484 1 Li s 18 -3.393905 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.244437D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.640478 1 Li s 102 -1.492680 6 Li s + 148 1.486835 8 H s 41 1.398121 3 H s + 131 -1.193826 7 Li s 73 -1.186838 5 Li s + 147 -1.137456 8 H s 40 -1.106185 3 H s + 42 -1.072296 3 H s 149 -1.070142 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359424D+00 + MO Center= 5.6D-01, 3.5D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.670343 3 H s 148 -3.657841 8 H s + 102 3.497921 6 Li s 42 -2.042263 3 H s + 149 2.030158 8 H s 14 -1.882641 1 Li s + 150 -1.582724 8 H s 43 1.561316 3 H s + 40 -1.098419 3 H s 147 1.088314 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.375396D+00 + MO Center= 1.2D-01, -1.2D+00, 9.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.113536 2 H s 52 3.120261 4 H s + 31 -1.989270 2 H s 51 -1.996338 4 H s + 53 -1.618996 4 H s 33 -1.609928 2 H s + 98 1.201813 6 Li s 30 1.155168 2 H s + 50 1.159324 4 H s 102 -0.748289 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.400416D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.371646 2 H s 52 -3.351197 4 H s + 31 -2.021394 2 H s 51 2.012907 4 H s + 30 1.169700 2 H s 50 -1.165032 4 H s + 33 -1.146007 2 H s 53 1.151326 4 H s + 95 0.719030 6 Li px 97 -0.722124 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.215170D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.556729 3 H s 148 0.556396 8 H s + 44 0.522314 3 H px 46 0.521919 3 H pz + 151 -0.521357 8 H px 153 -0.521058 8 H pz + 47 -0.388594 3 H px 49 -0.388329 3 H pz + 154 0.387816 8 H px 156 0.387578 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.539451D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.597143 8 H px 153 -0.597233 8 H pz + 44 0.586736 3 H px 46 -0.586990 3 H pz + 127 -0.361304 7 Li s 69 0.354365 5 Li s + 154 -0.289961 8 H px 156 0.289941 8 H pz + 47 -0.286119 3 H px 49 0.286280 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564725D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.003701 6 Li s 45 -0.843488 3 H py + 152 -0.836274 8 H py 33 -0.591116 2 H s + 53 -0.592513 4 H s 94 0.445611 6 Li s + 48 0.422601 3 H py 155 0.419513 8 H py + 14 -0.362642 1 Li s 123 0.354796 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.722257D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.891000 2 H s 52 -0.890305 4 H s + 35 -0.846523 2 H py 55 0.844413 4 H py + 38 0.555194 2 H py 58 -0.553699 4 H py + 97 -0.303542 6 Li pz 95 0.298544 6 Li px + 68 0.288562 5 Li pz 124 -0.287270 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.745955D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.860202 2 H py 55 0.859497 4 H py + 32 -0.780158 2 H s 52 -0.773794 4 H s + 38 -0.578820 2 H py 58 -0.578215 4 H py + 95 -0.424643 6 Li px 97 -0.416751 6 Li pz + 94 0.411079 6 Li s 68 0.388976 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826858D+00 + MO Center= 2.0D-01, -2.5D-01, 1.6D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.276534 1 Li s 54 -0.770628 4 H px + 14 -0.749675 1 Li s 36 -0.751256 2 H pz + 10 -0.684049 1 Li s 52 -0.582800 4 H s + 57 0.583050 4 H px 39 0.568304 2 H pz + 32 -0.559720 2 H s 7 0.491159 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.827950D+00 + MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646917 3 H px 46 -0.646779 3 H pz + 151 -0.636247 8 H px 153 0.636163 8 H pz + 47 -0.469280 3 H px 49 0.469201 3 H pz + 154 0.462679 8 H px 156 -0.462618 8 H pz + 131 0.229628 7 Li s 73 -0.227021 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.834458D+00 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.872249 1 Li s 45 -0.799715 3 H py + 152 0.802280 8 H py 14 -0.617812 1 Li s + 48 0.586440 3 H py 155 -0.588784 8 H py + 98 -0.467809 6 Li s 52 -0.417947 4 H s + 54 -0.410570 4 H px 32 -0.401730 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.846562D+00 + MO Center= 8.7D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.090763 2 H s 52 -1.078561 4 H s + 9 -0.904489 1 Li pz 36 0.908160 2 H pz + 54 -0.889884 4 H px 7 0.876848 1 Li px + 39 -0.708676 2 H pz 57 0.694356 4 H px + 13 0.454527 1 Li pz 11 -0.441078 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.962015D+00 + MO Center= 2.2D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.294229 6 Li s 65 -0.861758 5 Li s + 56 0.845682 4 H pz 123 -0.819897 7 Li s + 34 0.804718 2 H px 59 -0.745890 4 H pz + 37 -0.709667 2 H px 115 -0.645372 6 Li dyy + 14 0.604935 1 Li s 112 -0.468064 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.970314D+00 + MO Center= 5.0D-02, -1.3D+00, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.141378 7 Li s 65 1.099836 5 Li s + 34 0.911372 2 H px 56 -0.873804 4 H pz + 37 -0.806259 2 H px 59 0.772566 4 H pz + 73 -0.396241 5 Li s 131 0.392056 7 Li s + 144 0.281451 7 Li dyy 146 0.273611 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.303633D+00 + MO Center= -2.4D-01, -8.7D-01, -2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.785880 6 Li s 65 2.759392 5 Li s + 123 2.771368 7 Li s 6 -1.723991 1 Li s + 60 -0.865450 5 Li s 89 -0.868445 6 Li s + 118 -0.869323 7 Li s 115 -0.719053 6 Li dyy + 83 -0.701935 5 Li dxx 144 -0.703268 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337951D+00 + MO Center= -7.3D-01, -4.3D-01, -7.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.395134 5 Li s 123 -3.384130 7 Li s + 73 1.151422 5 Li s 131 -1.146762 7 Li s + 60 -1.140596 5 Li s 118 1.136201 7 Li s + 61 0.884876 5 Li s 86 -0.885949 5 Li dyy + 88 -0.883359 5 Li dzz 119 -0.881144 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.383041D+00 + MO Center= 1.7D-03, -1.0D+00, -1.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.284757 6 Li s 65 -1.845394 5 Li s + 123 -1.847510 7 Li s 6 -1.684227 1 Li s + 102 1.075785 6 Li s 89 -1.031969 6 Li s + 14 -0.967927 1 Li s 90 0.910733 6 Li s + 60 0.740589 5 Li s 118 0.741602 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.416249D+00 + MO Center= -3.9D-01, -1.6D+00, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.987919 1 Li s 94 2.296376 6 Li s + 14 1.386435 1 Li s 1 -1.353943 1 Li s + 2 1.060546 1 Li s 24 -1.036842 1 Li dxx + 27 -1.037853 1 Li dyy 29 -1.036408 1 Li dzz + 18 -0.917022 1 Li dxx 23 -0.917125 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.010543D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.610768 3 H s 148 -1.611260 8 H s + 102 -1.155781 6 Li s 47 0.935180 3 H px + 49 0.934558 3 H pz 154 0.935394 8 H px + 156 0.934761 8 H pz 44 -0.821771 3 H px + 46 -0.821220 3 H pz 151 -0.822121 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781398D+00 + MO Center= -2.8D+00, -4.2D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586855 7 Li s 119 0.437456 7 Li s + 123 0.075634 7 Li s 131 -0.040338 7 Li s + 73 0.038932 5 Li s 141 -0.034154 7 Li dxx + 146 -0.033426 7 Li dzz 144 -0.032191 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781116D+00 + MO Center= 1.3D+00, -4.0D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586851 5 Li s 61 0.437458 5 Li s + 65 0.075506 5 Li s 73 -0.040573 5 Li s + 131 0.039185 7 Li s 88 -0.034198 5 Li dzz + 83 -0.033350 5 Li dxx 86 -0.032200 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774956D+00 + MO Center= 1.2D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587265 6 Li s 90 0.435494 6 Li s + 94 0.085135 6 Li s 112 -0.040237 6 Li dxx + 117 -0.040164 6 Li dzz 115 -0.035757 6 Li dyy + 102 -0.030032 6 Li s 73 0.025979 5 Li s + 131 0.025990 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.748646D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587224 1 Li s 2 0.433643 1 Li s + 6 0.096572 1 Li s 14 -0.064288 1 Li s + 24 -0.045934 1 Li dxx 29 -0.046019 1 Li dzz + 10 0.042474 1 Li s 27 -0.041218 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.533519D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246731 3 H s 148 0.246167 8 H s + 42 0.191696 3 H s 149 0.189626 8 H s + 40 0.181771 3 H s 147 0.181649 8 H s + 14 -0.116141 1 Li s 10 -0.042050 1 Li s + 102 0.041066 6 Li s 131 0.041051 7 Li s + + Vector 6 Occ=1.000000D+00 E=-2.872052D-01 + MO Center= 7.0D-02, -1.3D+00, 7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.291564 2 H s 52 0.288434 4 H s + 94 0.195080 6 Li s 6 0.180444 1 Li s + 31 0.169129 2 H s 51 0.167557 4 H s + 123 0.116682 7 Li s 30 0.115559 2 H s + 65 0.115764 5 Li s 50 0.114536 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.592921D-01 + MO Center= 8.2D-02, -1.3D+00, 5.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.321627 4 H s 32 0.319754 2 H s + 51 -0.189716 4 H s 31 0.188368 2 H s + 65 -0.160390 5 Li s 123 0.159089 7 Li s + 50 -0.125238 4 H s 30 0.124301 2 H s + 61 0.059997 5 Li s 119 -0.059415 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593287D-01 + MO Center= -1.2D+00, -4.4D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.433135 7 Li s 65 0.418242 5 Li s + 127 0.413286 7 Li s 69 0.400218 5 Li s + 14 0.276653 1 Li s 102 -0.275678 6 Li s + 98 -0.207580 6 Li s 124 -0.180056 7 Li px + 68 -0.173470 5 Li pz 33 -0.141559 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.553402D-01 + MO Center= -9.2D-01, 5.1D-02, -1.1D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.506679 5 Li s 131 -0.506120 7 Li s + 65 0.434081 5 Li s 123 -0.420745 7 Li s + 69 0.400350 5 Li s 127 -0.387236 7 Li s + 53 -0.207317 4 H s 33 0.202990 2 H s + 68 -0.202935 5 Li pz 124 0.196958 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.462377D-01 + MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.671963 6 Li s 102 0.340179 6 Li s + 94 0.326831 6 Li s 6 -0.165056 1 Li s + 33 -0.163491 2 H s 53 -0.163263 4 H s + 95 0.155987 6 Li px 97 0.153914 6 Li pz + 99 0.140044 6 Li px 101 0.139411 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.284302D-01 + MO Center= -7.8D-01, -2.3D+00, -7.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.248455 1 Li s 10 0.672414 1 Li s + 102 -0.447248 6 Li s 73 -0.361245 5 Li s + 131 -0.358332 7 Li s 53 -0.319138 4 H s + 33 -0.317500 2 H s 98 0.216168 6 Li s + 6 0.209026 1 Li s 12 -0.139320 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.154718D-01 + MO Center= -5.4D-01, -7.1D-01, -5.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.490397 1 Li s 70 0.260094 5 Li px + 130 0.260948 7 Li pz 100 -0.208950 6 Li py + 129 -0.170126 7 Li py 71 -0.167851 5 Li py + 99 -0.164823 6 Li px 101 -0.161929 6 Li pz + 6 -0.157978 1 Li s 73 -0.157561 5 Li s + + Vector 13 Occ=0.000000D+00 E=-1.071890D-01 + MO Center= -1.1D-01, -4.6D-01, -1.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.733617 5 Li s 131 -1.732361 7 Li s + 17 0.625571 1 Li pz 15 -0.615273 1 Li px + 33 0.597001 2 H s 53 -0.595533 4 H s + 101 -0.338514 6 Li pz 99 0.332416 6 Li px + 128 -0.289197 7 Li px 72 0.285296 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.968290D-02 + MO Center= -2.4D-01, -1.3D+00, -2.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.443879 7 Li py 71 0.440592 5 Li py + 53 0.365546 4 H s 33 -0.363153 2 H s + 101 0.318669 6 Li pz 99 -0.315024 6 Li px + 70 -0.232005 5 Li px 130 0.230789 7 Li pz + 73 -0.190322 5 Li s 131 0.189148 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.686116D-02 + MO Center= 6.7D-01, -4.5D-01, 6.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.116818 6 Li s 14 -1.441501 1 Li s + 43 -0.857411 3 H s 100 0.764682 6 Li py + 150 0.756785 8 H s 103 -0.343672 6 Li px + 105 -0.337021 6 Li pz 104 0.301667 6 Li py + 131 -0.276648 7 Li s 15 -0.271419 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.789089D-02 + MO Center= -1.6D-01, -3.2D-01, -1.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.841553 6 Li s 14 -1.517033 1 Li s + 33 -0.623522 2 H s 53 -0.624945 4 H s + 12 -0.585864 1 Li py 72 0.477005 5 Li pz + 128 0.475257 7 Li px 69 0.434683 5 Li s + 103 -0.432590 6 Li px 127 0.428503 7 Li s + + Vector 17 Occ=0.000000D+00 E=-7.464595D-02 + MO Center= 4.7D-01, -1.1D+00, 4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.100946 2 H s 53 -1.101535 4 H s + 131 -0.998813 7 Li s 73 0.967814 5 Li s + 101 -0.879430 6 Li pz 99 0.863662 6 Li px + 130 0.489607 7 Li pz 70 -0.486653 5 Li px + 134 0.367929 7 Li pz 74 -0.361545 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.341124D-02 + MO Center= 3.7D-01, -6.1D-01, 3.4D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.323636 6 Li s 73 -2.090205 5 Li s + 131 -2.072331 7 Li s 150 1.241017 8 H s + 10 1.065336 1 Li s 43 -1.062499 3 H s + 127 -0.932356 7 Li s 69 -0.925006 5 Li s + 104 0.681463 6 Li py 72 -0.632620 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.893100D-02 + MO Center= 1.2D+00, 1.1D+00, 1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.068027 1 Li s 102 -6.037300 6 Li s + 131 -2.537692 7 Li s 73 -2.524306 5 Li s + 103 0.900121 6 Li px 105 0.893363 6 Li pz + 150 -0.836435 8 H s 10 0.826044 1 Li s + 98 0.756265 6 Li s 15 0.746379 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.560304D-02 + MO Center= -1.9D-01, 1.0D+00, -2.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.891846 6 Li s 73 -5.584871 5 Li s + 131 -5.552698 7 Li s 14 3.123847 1 Li s + 43 -1.721755 3 H s 98 1.434786 6 Li s + 150 1.283554 8 H s 76 -1.148171 5 Li pz + 132 -1.122168 7 Li px 103 -1.100102 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.257693D-02 + MO Center= -7.4D-01, -3.1D+00, -7.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.737497 1 Li s 102 -2.561420 6 Li s + 10 -1.263823 1 Li s 15 1.208425 1 Li px + 17 1.179455 1 Li pz 33 -1.124244 2 H s + 53 -1.123097 4 H s 98 0.598802 6 Li s + 11 0.573287 1 Li px 13 0.559815 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.067069D-02 + MO Center= 3.0D-01, 2.1D-01, 3.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.323934 7 Li s 73 3.181932 5 Li s + 132 -1.297717 7 Li px 76 1.266580 5 Li pz + 103 -1.268314 6 Li px 105 1.249210 6 Li pz + 99 -0.942215 6 Li px 101 0.945820 6 Li pz + 128 -0.769837 7 Li px 72 0.755536 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.287881D-02 + MO Center= -1.4D+00, -1.7D-01, -1.3D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.977168 6 Li s 73 -2.741642 5 Li s + 131 -2.738250 7 Li s 14 2.172007 1 Li s + 98 1.756573 6 Li s 17 -1.044446 1 Li pz + 15 -1.038449 1 Li px 134 1.042442 7 Li pz + 74 1.035772 5 Li px 16 0.900103 1 Li py + + Vector 24 Occ=0.000000D+00 E=-5.158588D-02 + MO Center= 2.8D+00, -9.7D-01, 2.8D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.658496 1 Li s 102 -12.151363 6 Li s + 10 3.572958 1 Li s 103 2.790843 6 Li px + 105 2.757650 6 Li pz 98 -2.682263 6 Li s + 15 1.833072 1 Li px 17 1.780464 1 Li pz + 73 -1.609408 5 Li s 131 -1.554734 7 Li s + + Vector 25 Occ=0.000000D+00 E=-5.013726D-02 + MO Center= -1.7D+00, 6.6D-01, -1.8D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.897002 5 Li pz 132 -0.889865 7 Li px + 72 0.773582 5 Li pz 128 -0.768487 7 Li px + 69 0.710021 5 Li s 127 -0.700864 7 Li s + 17 -0.675436 1 Li pz 15 0.641778 1 Li px + 53 -0.611850 4 H s 33 0.591739 2 H s + + Vector 26 Occ=0.000000D+00 E=-4.659156D-02 + MO Center= -2.1D+00, -1.7D+00, -2.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.399052 1 Li s 102 -8.199806 6 Li s + 10 3.176856 1 Li s 15 1.914222 1 Li px + 17 1.812697 1 Li pz 73 -1.668935 5 Li s + 131 -1.531265 7 Li s 16 1.279690 1 Li py + 11 1.028679 1 Li px 13 1.010850 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.558100D-02 + MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.391655 5 Li s 131 -5.399235 7 Li s + 17 3.433993 1 Li pz 15 -3.351865 1 Li px + 105 -0.794454 6 Li pz 103 0.785850 6 Li px + 134 0.645877 7 Li pz 74 -0.624011 5 Li px + 76 0.579526 5 Li pz 132 -0.575672 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.157237D-02 + MO Center= 6.3D-01, -1.5D+00, 5.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.520899 1 Li pz 15 2.422866 1 Li px + 103 -1.380323 6 Li px 105 1.331338 6 Li pz + 133 -1.241091 7 Li py 75 1.220661 5 Li py + 76 0.904423 5 Li pz 132 -0.905724 7 Li px + 73 -0.858746 5 Li s 131 0.784602 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.873092D-02 + MO Center= 2.7D-01, -1.3D+00, 2.4D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.627154 1 Li s 131 -5.941306 7 Li s + 73 -5.894415 5 Li s 102 -4.354489 6 Li s + 16 3.642875 1 Li py 104 1.636543 6 Li py + 17 1.310368 1 Li pz 75 -1.285620 5 Li py + 15 1.261606 1 Li px 133 -1.267217 7 Li py + + Vector 30 Occ=0.000000D+00 E=-3.779744D-02 + MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.696497 1 Li s 73 -10.397580 5 Li s + 131 -10.289575 7 Li s 102 5.502245 6 Li s + 16 4.335301 1 Li py 76 -2.387186 5 Li pz + 132 -2.363619 7 Li px 15 1.305300 1 Li px + 17 1.257819 1 Li pz 103 -1.004672 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.119690D-02 + MO Center= -1.5D-01, -2.2D+00, -1.5D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.954569 5 Li s 131 -40.453241 7 Li s + 17 15.692830 1 Li pz 15 -15.612604 1 Li px + 134 5.403855 7 Li pz 74 -5.358494 5 Li px + 75 -5.298558 5 Li py 133 5.217284 7 Li py + 76 4.830577 5 Li pz 132 -4.646267 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.064034D-02 + MO Center= 1.5D-01, -1.3D+00, 1.6D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.015062 1 Li s 131 -16.597069 7 Li s + 73 -15.207815 5 Li s 132 -4.618204 7 Li px + 76 -4.464732 5 Li pz 17 4.098228 1 Li pz + 15 3.624856 1 Li px 104 2.958007 6 Li py + 10 2.348025 1 Li s 98 -1.755153 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.684150D-02 + MO Center= -9.2D-01, -8.9D-01, -8.5D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 53.782722 1 Li s 131 -24.355277 7 Li s + 73 -24.195893 5 Li s 16 5.733714 1 Li py + 134 5.434435 7 Li pz 74 5.312033 5 Li px + 102 -4.214594 6 Li s 76 -3.107808 5 Li pz + 132 -3.045485 7 Li px 75 2.381924 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.603337D-02 + MO Center= 8.5D-02, -5.8D-01, 5.5D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.325790 5 Li s 105 -3.959853 6 Li pz + 15 -3.841767 1 Li px 17 3.839253 1 Li pz + 103 3.854404 6 Li px 131 -3.858003 7 Li s + 74 -3.508763 5 Li px 134 3.420867 7 Li pz + 69 1.038351 5 Li s 127 -1.014907 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.296736D-02 + MO Center= 1.1D+00, -1.1D+00, 1.1D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 49.119453 6 Li s 14 -44.383301 1 Li s + 103 -9.019731 6 Li px 105 -8.865169 6 Li pz + 17 -7.771418 1 Li pz 15 -7.701842 1 Li px + 73 -2.571488 5 Li s 131 -2.240695 7 Li s + 150 -1.840617 8 H s 43 1.551687 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.151658D-02 + MO Center= -1.6D+00, 1.8D-01, -1.6D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.171757 5 Li s 131 -17.663010 7 Li s + 76 5.232760 5 Li pz 132 -5.131078 7 Li px + 17 2.667969 1 Li pz 15 -2.629854 1 Li px + 33 -2.553826 2 H s 53 2.537037 4 H s + 105 2.529623 6 Li pz 103 -2.427801 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.028890D-02 + MO Center= -1.3D-01, -5.8D-01, -1.4D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.617532 1 Li s 10 8.834468 1 Li s + 73 -8.868683 5 Li s 131 -8.808733 7 Li s + 102 6.202599 6 Li s 69 -4.345058 5 Li s + 127 -4.366382 7 Li s 12 2.699070 1 Li py + 98 -2.001689 6 Li s 130 2.009450 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-1.864847D-02 + MO Center= -2.2D-01, -6.0D-01, -2.6D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.143074 1 Li s 102 -19.313910 6 Li s + 98 -7.429348 6 Li s 131 -4.204595 7 Li s + 17 3.829781 1 Li pz 15 3.711332 1 Li px + 73 -3.660916 5 Li s 33 3.555277 2 H s + 53 3.549024 4 H s 16 2.894130 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.538992D-02 + MO Center= -4.9D-01, 9.6D-01, -4.6D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.120412 5 Li s 131 -25.320892 7 Li s + 15 -11.497009 1 Li px 17 11.504844 1 Li pz + 69 -5.662787 5 Li s 127 5.675784 7 Li s + 74 -4.357866 5 Li px 134 4.376169 7 Li pz + 11 4.066882 1 Li px 75 -4.051719 5 Li py + + Vector 40 Occ=0.000000D+00 E=-1.465676D-02 + MO Center= -1.8D+00, -4.1D-01, -1.9D+00, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.408692 6 Li s 131 -11.449739 7 Li s + 73 -9.569459 5 Li s 10 -7.562264 1 Li s + 14 6.898580 1 Li s 98 3.416904 6 Li s + 132 -2.994322 7 Li px 13 -2.857847 1 Li pz + 76 -2.832419 5 Li pz 103 -2.704618 6 Li px + + Vector 41 Occ=0.000000D+00 E=-1.216924D-02 + MO Center= 3.8D-01, 1.0D+00, 4.0D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.011721 1 Li s 73 -18.110045 5 Li s + 131 -17.831398 7 Li s 102 -7.490574 6 Li s + 16 6.854861 1 Li py 74 4.365426 5 Li px + 134 4.359511 7 Li pz 98 -4.213340 6 Li s + 10 3.000274 1 Li s 76 -2.557787 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 1.194470D-03 + MO Center= 2.0D-01, -1.5D+00, 2.0D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.361677 6 Li s 73 -8.657518 5 Li s + 131 -8.333148 7 Li s 10 5.622138 1 Li s + 14 5.289165 1 Li s 69 -5.274843 5 Li s + 127 -5.264072 7 Li s 98 -5.005480 6 Li s + 33 2.725687 2 H s 16 2.693768 1 Li py + + Vector 43 Occ=0.000000D+00 E= 3.099890D-03 + MO Center= -2.5D-01, 6.7D-01, -2.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.665515 1 Li s 131 -5.589522 7 Li s + 73 -5.554466 5 Li s 69 2.117188 5 Li s + 127 2.112463 7 Li s 10 -1.602415 1 Li s + 102 -1.553699 6 Li s 98 1.481837 6 Li s + 134 0.997925 7 Li pz 74 0.977239 5 Li px + + Vector 44 Occ=0.000000D+00 E= 4.972248D-03 + MO Center= -3.5D-01, -2.5D+00, -3.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.777106 5 Li s 131 -21.843136 7 Li s + 17 10.510932 1 Li pz 15 -10.322901 1 Li px + 134 2.773858 7 Li pz 74 -2.722599 5 Li px + 75 -2.727884 5 Li py 133 2.707768 7 Li py + 53 2.567669 4 H s 33 -2.540581 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.312783D-03 + MO Center= -6.8D-01, -4.9D-01, -6.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.449790 1 Li s 73 -10.204890 5 Li s + 131 -9.696820 7 Li s 102 -7.962032 6 Li s + 15 3.168769 1 Li px 17 2.950296 1 Li pz + 76 -2.611712 5 Li pz 132 -2.532878 7 Li px + 98 -1.852117 6 Li s 74 1.553334 5 Li px + + Vector 46 Occ=0.000000D+00 E= 8.478876D-03 + MO Center= -9.3D-01, -1.6D+00, -9.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.783537 5 Li s 131 -14.841621 7 Li s + 17 4.952924 1 Li pz 15 -4.804239 1 Li px + 33 -3.528770 2 H s 53 3.503499 4 H s + 75 -2.469680 5 Li py 133 2.474819 7 Li py + 76 1.662785 5 Li pz 132 -1.663094 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.652955D-02 + MO Center= -5.8D-01, -4.8D-01, -5.6D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.851488 5 Li s 131 -17.739569 7 Li s + 17 4.767560 1 Li pz 15 -4.714183 1 Li px + 33 -4.320320 2 H s 53 4.293766 4 H s + 76 3.041495 5 Li pz 132 -3.003769 7 Li px + 134 2.685318 7 Li pz 74 -2.657150 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.771248D-02 + MO Center= 4.8D-01, -1.7D+00, 4.8D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.791300 6 Li s 131 -15.221829 7 Li s + 73 -15.014009 5 Li s 14 9.101366 1 Li s + 98 -8.116045 6 Li s 132 -3.630411 7 Li px + 76 -3.605258 5 Li pz 103 -3.407240 6 Li px + 105 -3.320663 6 Li pz 16 3.025662 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.375910D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.341336 1 Li s 102 -22.351408 6 Li s + 15 4.776443 1 Li px 17 4.698029 1 Li pz + 103 3.905006 6 Li px 105 3.842659 6 Li pz + 10 -3.476919 1 Li s 98 3.335700 6 Li s + 16 2.456892 1 Li py 69 -1.529190 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.802691D-02 + MO Center= -8.2D-01, -4.7D-01, -7.8D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.350980 7 Li s 73 12.259771 5 Li s + 17 5.670496 1 Li pz 15 -5.550680 1 Li px + 33 3.201971 2 H s 53 -3.161069 4 H s + 134 3.012116 7 Li pz 74 -2.970940 5 Li px + 128 -1.546834 7 Li px 72 1.497686 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.901426D-02 + MO Center= 9.4D-02, -1.1D+00, 7.1D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.189391 5 Li s 131 -31.263360 7 Li s + 17 9.935096 1 Li pz 15 -9.735471 1 Li px + 76 4.865696 5 Li pz 132 -4.831300 7 Li px + 69 -4.583557 5 Li s 127 4.486634 7 Li s + 75 -3.680338 5 Li py 133 3.656562 7 Li py + + Vector 52 Occ=0.000000D+00 E= 3.132814D-02 + MO Center= 5.7D-01, -1.2D+00, 5.8D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.846630 1 Li s 98 -6.990934 6 Li s + 102 -5.682390 6 Li s 33 3.223978 2 H s + 53 3.042882 4 H s 131 -2.565122 7 Li s + 99 2.204337 6 Li px 100 -2.196293 6 Li py + 101 2.146007 6 Li pz 73 -1.768837 5 Li s + + Vector 53 Occ=0.000000D+00 E= 3.321484D-02 + MO Center= -7.9D-01, -9.6D-01, -8.2D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.499924 1 Li s 102 -16.926697 6 Li s + 73 -15.610560 5 Li s 131 -15.125658 7 Li s + 16 4.468657 1 Li py 53 4.282852 4 H s + 33 4.191503 2 H s 127 -3.743235 7 Li s + 69 -3.723745 5 Li s 15 3.488512 1 Li px + + Vector 54 Occ=0.000000D+00 E= 4.837377D-02 + MO Center= -6.9D-01, -1.8D+00, -6.8D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.508181 1 Li s 73 -15.015015 5 Li s + 131 -15.001865 7 Li s 10 -12.825440 1 Li s + 102 -8.386690 6 Li s 69 4.700459 5 Li s + 127 4.699926 7 Li s 98 4.218868 6 Li s + 33 -4.176681 2 H s 53 -4.147447 4 H s + + Vector 55 Occ=0.000000D+00 E= 6.028823D-02 + MO Center= -8.6D-01, -1.0D+00, -8.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.873406 1 Li s 131 -7.350684 7 Li s + 73 -7.191449 5 Li s 98 -5.697378 6 Li s + 102 4.249505 6 Li s 10 -3.634288 1 Li s + 16 2.966783 1 Li py 53 2.639137 4 H s + 33 2.568579 2 H s 12 -2.460387 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.587988D-02 + MO Center= 2.6D-02, -5.0D-01, 6.3D-03, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.731897 5 Li s 131 -9.502146 7 Li s + 33 -4.695597 2 H s 53 4.698749 4 H s + 69 -4.679726 5 Li s 127 4.595922 7 Li s + 17 2.618554 1 Li pz 15 -2.596902 1 Li px + 76 2.049742 5 Li pz 132 -1.994527 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.679243D-02 + MO Center= -5.6D-01, -8.9D-01, -5.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.361453 2 H s 53 7.322644 4 H s + 10 -6.541144 1 Li s 11 -2.047331 1 Li px + 13 -1.994109 1 Li pz 12 -1.379100 1 Li py + 150 1.289911 8 H s 98 -1.261506 6 Li s + 94 -1.181988 6 Li s 43 -1.171742 3 H s + + Vector 58 Occ=0.000000D+00 E= 7.795916D-02 + MO Center= 4.3D-01, 3.0D+00, 4.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.670776 6 Li s 14 -13.277332 1 Li s + 150 -5.267049 8 H s 43 5.182303 3 H s + 73 -3.229996 5 Li s 103 -3.200076 6 Li px + 105 -3.159114 6 Li pz 131 -2.976948 7 Li s + 10 -2.604815 1 Li s 149 2.596891 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.201067D-02 + MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.832944 5 Li s 131 5.715281 7 Li s + 127 -5.431058 7 Li s 69 5.388077 5 Li s + 13 4.076891 1 Li pz 11 -3.963133 1 Li px + 15 3.056610 1 Li px 17 -3.063661 1 Li pz + 130 1.904454 7 Li pz 70 -1.858800 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.912164D-02 + MO Center= 7.0D-03, -8.5D-01, -3.8D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.265530 1 Li s 98 -6.064552 6 Li s + 131 -5.122734 7 Li s 73 -4.967378 5 Li s + 10 4.708037 1 Li s 53 3.672286 4 H s + 33 3.623335 2 H s 69 -3.458810 5 Li s + 127 -3.303955 7 Li s 99 1.714264 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.167147D-01 + MO Center= -6.8D-01, -5.8D-01, -6.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.256862 2 H s 53 -2.203018 4 H s + 13 -0.966515 1 Li pz 11 0.931625 1 Li px + 52 0.932892 4 H s 32 -0.916987 2 H s + 83 0.605828 5 Li dxx 146 -0.608126 7 Li dzz + 142 0.426903 7 Li dxy 87 -0.416483 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.214123D-01 + MO Center= -1.7D-01, -1.0D+00, -1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.532812 1 Li s 53 -2.130198 4 H s + 33 -1.746868 2 H s 98 -1.712130 6 Li s + 14 1.481346 1 Li s 131 -1.069040 7 Li s + 94 1.053987 6 Li s 11 0.979137 1 Li px + 99 0.928300 6 Li px 73 -0.900631 5 Li s + + Vector 63 Occ=0.000000D+00 E= 1.230886D-01 + MO Center= -2.1D-01, -8.6D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.868654 2 H s 53 -3.631749 4 H s + 13 -1.834706 1 Li pz 11 1.715768 1 Li px + 73 1.304917 5 Li s 131 -1.237929 7 Li s + 17 1.035535 1 Li pz 15 -0.988935 1 Li px + 69 -0.911294 5 Li s 127 0.862509 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.374130D-01 + MO Center= -5.5D-01, -8.8D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.926377 1 Li s 98 -2.637286 6 Li s + 69 -2.345478 5 Li s 127 -2.329945 7 Li s + 53 2.131566 4 H s 33 2.108871 2 H s + 14 1.362919 1 Li s 6 -0.919646 1 Li s + 12 0.918509 1 Li py 99 0.865570 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.504416D-01 + MO Center= -6.9D-01, -6.3D-01, -6.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.660984 5 Li s 131 -3.619139 7 Li s + 33 -2.745221 2 H s 53 2.733735 4 H s + 17 1.604986 1 Li pz 15 -1.583620 1 Li px + 69 -1.050881 5 Li s 127 1.032098 7 Li s + 85 -0.920601 5 Li dxz 143 0.910151 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.589912D-01 + MO Center= -5.4D-01, -7.1D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.262810 1 Li s 98 -3.973867 6 Li s + 33 2.948637 2 H s 53 2.901302 4 H s + 69 -2.027188 5 Li s 127 -2.028331 7 Li s + 14 1.644187 1 Li s 12 1.443713 1 Li py + 6 -1.156625 1 Li s 73 -1.152460 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.688464D-01 + MO Center= 1.2D-01, -9.9D-01, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.958402 7 Li dxy 87 0.950649 5 Li dyz + 116 0.917487 6 Li dyz 113 -0.903329 6 Li dxy + 33 -0.896072 2 H s 53 0.892325 4 H s + 32 -0.843508 2 H s 52 0.839289 4 H s + 84 0.626604 5 Li dxy 145 -0.607323 7 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.902775D-01 + MO Center= -1.3D-01, -6.7D-01, -1.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.763386 6 Li s 10 2.376312 1 Li s + 14 -1.961501 1 Li s 98 -1.966810 6 Li s + 73 -1.410836 5 Li s 131 -1.384231 7 Li s + 87 -1.040187 5 Li dyz 142 -1.038345 7 Li dxy + 103 -0.820608 6 Li px 105 -0.811348 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.055518D-01 + MO Center= 7.7D-02, -1.2D+00, 7.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.406296 1 Li s 33 3.332373 2 H s + 53 3.292769 4 H s 69 -2.936232 5 Li s + 127 -2.942277 7 Li s 10 2.910034 1 Li s + 73 -2.051834 5 Li s 131 -2.006126 7 Li s + 98 -1.767658 6 Li s 114 1.594275 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.176638D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.094002 4 H s 33 3.078410 2 H s + 73 -3.072398 5 Li s 131 3.060656 7 Li s + 17 -1.796096 1 Li pz 15 1.767192 1 Li px + 9 -1.318469 1 Li pz 7 1.290475 1 Li px + 84 -1.063065 5 Li dxy 145 1.066336 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.206539D-01 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.264485 6 Li s 14 -3.785759 1 Li s + 10 2.163819 1 Li s 73 2.130519 5 Li s + 131 2.132409 7 Li s 33 -2.112149 2 H s + 53 -2.088570 4 H s 69 -1.998479 5 Li s + 127 -2.008229 7 Li s 99 -1.495495 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.412688D-01 + MO Center= -3.4D-01, -1.4D+00, -3.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.310000 6 Li s 14 -4.743351 1 Li s + 33 -4.766978 2 H s 53 -4.703241 4 H s + 6 1.726198 1 Li s 102 1.677556 6 Li s + 73 1.343687 5 Li s 99 -1.349296 6 Li px + 101 -1.344183 6 Li pz 131 1.349097 7 Li s + + Vector 73 Occ=0.000000D+00 E= 2.442104D-01 + MO Center= 3.5D-02, -1.1D+00, 3.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.783252 4 H s 33 2.736820 2 H s + 73 -2.618719 5 Li s 131 2.622401 7 Li s + 69 2.540720 5 Li s 127 -2.535849 7 Li s + 32 1.779891 2 H s 52 -1.781260 4 H s + 72 0.942062 5 Li pz 128 -0.945623 7 Li px + + Vector 74 Occ=0.000000D+00 E= 2.614993D-01 + MO Center= -9.2D-01, -1.3D+00, -8.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.429263 1 Li dzz 24 1.419132 1 Li dxx + 52 -1.208589 4 H s 32 1.105177 2 H s + 127 0.822005 7 Li s 69 -0.772646 5 Li s + 146 -0.582992 7 Li dzz 83 0.574171 5 Li dxx + 33 -0.544736 2 H s 128 0.506629 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.754622D-01 + MO Center= 1.6D-01, -9.5D-01, 1.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.228176 1 Li s 33 4.465356 2 H s + 53 4.466011 4 H s 32 4.197976 2 H s + 52 4.142203 4 H s 73 -4.130027 5 Li s + 131 -4.143117 7 Li s 94 -4.094500 6 Li s + 95 2.812735 6 Li px 65 -2.757145 5 Li s + + Vector 76 Occ=0.000000D+00 E= 2.810323D-01 + MO Center= -6.4D-01, -9.6D-01, -6.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.805499 1 Li s 102 -5.082322 6 Li s + 131 -2.867855 7 Li s 73 -2.846951 5 Li s + 33 -2.152714 2 H s 53 -2.113979 4 H s + 98 1.705464 6 Li s 27 1.177265 1 Li dyy + 10 1.012210 1 Li s 15 0.968567 1 Li px + + Vector 77 Occ=0.000000D+00 E= 2.986382D-01 + MO Center= -3.5D-01, -9.7D-01, -3.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.134951 5 Li s 131 -10.046169 7 Li s + 33 -4.787131 2 H s 53 4.775121 4 H s + 32 -4.691779 2 H s 52 4.682301 4 H s + 65 -3.285220 5 Li s 123 3.237719 7 Li s + 68 -3.164667 5 Li pz 124 3.119710 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.034587D-01 + MO Center= -1.4D-02, -9.4D-01, -2.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.015022 1 Li s 102 -8.365916 6 Li s + 10 -7.042997 1 Li s 6 -3.640956 1 Li s + 94 3.477567 6 Li s 7 -3.276368 1 Li px + 9 -3.237415 1 Li pz 98 3.148223 6 Li s + 95 -2.829598 6 Li px 97 -2.765811 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.265824D-01 + MO Center= -2.5D-01, -5.0D-01, -2.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.829027 6 Li s 14 -3.411153 1 Li s + 94 -2.879958 6 Li s 131 -2.880489 7 Li s + 26 2.825705 1 Li dxz 73 -2.767544 5 Li s + 123 2.732467 7 Li s 65 2.706116 5 Li s + 98 -2.215867 6 Li s 95 2.166594 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.465978D-01 + MO Center= -4.2D-01, -5.0D-01, -4.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.921919 5 Li s 131 -9.842752 7 Li s + 17 3.135821 1 Li pz 15 -3.083671 1 Li px + 32 3.032431 2 H s 52 -3.002348 4 H s + 9 -2.972077 1 Li pz 33 2.955231 2 H s + 53 -2.938552 4 H s 7 2.921510 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.517607D-01 + MO Center= 8.6D-02, 2.1D+00, 1.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.527428 1 Li s 131 -4.155889 7 Li s + 73 -3.927975 5 Li s 102 -2.971136 6 Li s + 6 -2.677524 1 Li s 10 -1.967921 1 Li s + 98 1.522031 6 Li s 127 1.510641 7 Li s + 42 -1.494740 3 H s 69 1.447228 5 Li s + + Vector 82 Occ=0.000000D+00 E= 3.557055D-01 + MO Center= -1.3D-01, -2.2D-01, -1.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.273231 1 Li s 10 -3.522230 1 Li s + 73 -2.330194 5 Li s 6 -2.307364 1 Li s + 131 -2.186129 7 Li s 27 1.102779 1 Li dyy + 26 1.042125 1 Li dxz 127 0.872788 7 Li s + 69 0.815024 5 Li s 33 -0.710397 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.617895D-01 + MO Center= -6.7D-01, -3.8D-01, -7.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.821089 7 Li s 73 1.678999 5 Li s + 25 -1.251226 1 Li dxy 28 1.255274 1 Li dyz + 7 -1.175170 1 Li px 9 1.172393 1 Li pz + 53 -1.109236 4 H s 33 1.085179 2 H s + 66 -0.989831 5 Li px 126 0.973675 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.644548D-01 + MO Center= -8.0D-01, -7.9D-01, -7.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.516428 5 Li s 127 -1.460846 7 Li s + 13 1.027237 1 Li pz 11 -1.009653 1 Li px + 25 -0.829339 1 Li dxy 28 0.829422 1 Li dyz + 70 -0.773184 5 Li px 130 0.766184 7 Li pz + 85 -0.759146 5 Li dxz 143 0.732463 7 Li dxz + + Vector 85 Occ=0.000000D+00 E= 3.694683D-01 + MO Center= -5.0D-01, -4.2D-01, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.223146 1 Li s 102 -4.683199 6 Li s + 73 -3.185193 5 Li s 131 -3.143339 7 Li s + 33 -1.143959 2 H s 53 -1.144516 4 H s + 16 1.095435 1 Li py 15 1.057198 1 Li px + 17 1.030210 1 Li pz 103 0.894610 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.761578D-01 + MO Center= -4.1D-01, -1.0D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.788798 2 H s 53 2.771622 4 H s + 98 -2.301004 6 Li s 10 2.080960 1 Li s + 6 1.637558 1 Li s 32 1.164845 2 H s + 52 1.164389 4 H s 67 1.169073 5 Li py + 125 1.165080 7 Li py 69 -1.068237 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.795874D-01 + MO Center= 3.5D-01, -9.5D-01, 3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.216255 2 H s 53 -1.198715 4 H s + 131 0.813519 7 Li s 73 -0.805823 5 Li s + 101 -0.595528 6 Li pz 99 0.586416 6 Li px + 93 -0.568742 6 Li pz 91 0.558956 6 Li px + 31 0.534699 2 H s 51 -0.529550 4 H s + + Vector 88 Occ=0.000000D+00 E= 3.874714D-01 + MO Center= -4.0D-01, -1.3D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.329278 1 Li s 73 -4.571805 5 Li s + 131 -4.542164 7 Li s 94 -2.825013 6 Li s + 98 -2.126396 6 Li s 112 1.921856 6 Li dxx + 117 1.918595 6 Li dzz 115 1.866856 6 Li dyy + 7 -1.466175 1 Li px 9 -1.456064 1 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.967312D-01 + MO Center= 6.4D-01, -9.5D-01, 5.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.459499 1 Li s 102 -3.185194 6 Li s + 96 1.545899 6 Li py 33 1.255757 2 H s + 53 1.159757 4 H s 92 -1.067261 6 Li py + 94 -0.998078 6 Li s 100 -0.988926 6 Li py + 65 -0.840616 5 Li s 66 -0.834745 5 Li px + + Vector 90 Occ=0.000000D+00 E= 3.994731D-01 + MO Center= -7.2D-01, -9.4D-01, -6.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.020358 1 Li pz 7 2.990612 1 Li px + 73 -2.673801 5 Li s 131 2.669396 7 Li s + 53 2.165652 4 H s 33 -2.113818 2 H s + 146 2.086983 7 Li dzz 83 -2.046933 5 Li dxx + 126 -2.057155 7 Li pz 66 2.003901 5 Li px + + Vector 91 Occ=0.000000D+00 E= 4.187937D-01 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.660629 1 Li s 26 -3.536959 1 Li dxz + 73 -3.205178 5 Li s 131 -3.193994 7 Li s + 6 -2.145121 1 Li s 102 -2.001132 6 Li s + 95 -1.809670 6 Li px 10 -1.786935 1 Li s + 7 -1.772750 1 Li px 97 -1.751217 6 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.243964D-01 + MO Center= -5.4D-01, -1.7D+00, -5.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.323683 1 Li s 26 2.877349 1 Li dxz + 7 2.769909 1 Li px 9 2.695734 1 Li pz + 95 2.338933 6 Li px 97 2.296283 6 Li pz + 114 -2.181056 6 Li dxz 112 -1.674762 6 Li dxx + 117 -1.640119 6 Li dzz 73 -1.631578 5 Li s + + Vector 93 Occ=0.000000D+00 E= 4.445245D-01 + MO Center= -2.1D-02, -1.1D+00, -4.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.924034 2 H s 9 -3.896669 1 Li pz + 52 -3.775962 4 H s 7 3.744196 1 Li px + 95 2.543194 6 Li px 97 -2.125191 6 Li pz + 13 1.861171 1 Li pz 127 -1.866060 7 Li s + 69 1.851662 5 Li s 11 -1.758504 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.462347D-01 + MO Center= -3.2D-01, -1.2D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.370726 4 H s 32 4.291572 2 H s + 14 -4.032395 1 Li s 102 2.655377 6 Li s + 124 -2.599435 7 Li px 68 -2.398567 5 Li pz + 97 2.222395 6 Li pz 117 -2.157127 6 Li dzz + 141 -2.143333 7 Li dxx 88 -1.890156 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.665935D-01 + MO Center= -3.4D-01, -1.6D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.744555 1 Li dxx 29 3.756561 1 Li dzz + 6 -2.470813 1 Li s 10 -2.359425 1 Li s + 7 2.246096 1 Li px 9 2.225581 1 Li pz + 27 2.214404 1 Li dyy 98 2.009973 6 Li s + 8 1.880302 1 Li py 95 1.718601 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.682059D-01 + MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.655768 7 Li s 73 1.622142 5 Li s + 127 1.393765 7 Li s 69 -1.382653 5 Li s + 32 1.176028 2 H s 52 -1.151520 4 H s + 9 -1.087776 1 Li pz 7 1.006593 1 Li px + 97 -0.553130 6 Li pz 72 -0.537979 5 Li pz + + Vector 97 Occ=0.000000D+00 E= 4.855051D-01 + MO Center= -8.9D-02, -1.3D+00, -7.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.172664 2 H s 52 -4.116195 4 H s + 124 -1.957238 7 Li px 68 1.936896 5 Li pz + 141 -1.745212 7 Li dxx 88 1.725061 5 Li dzz + 53 1.699201 4 H s 33 -1.673066 2 H s + 131 1.244107 7 Li s 73 -1.229488 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.074913D-01 + MO Center= 3.0D-01, 1.6D+00, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.866876 6 Li s 102 -3.263458 6 Li s + 33 -3.025275 2 H s 53 -3.017558 4 H s + 32 2.120528 2 H s 52 2.097658 4 H s + 29 -1.928973 1 Li dzz 24 -1.905803 1 Li dxx + 73 1.683999 5 Li s 131 1.641243 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.210509D-01 + MO Center= 3.2D-01, 2.4D+00, 3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.306476 6 Li s 14 -5.135827 1 Li s + 42 -3.234360 3 H s 149 2.915285 8 H s + 43 2.862745 3 H s 150 -2.778391 8 H s + 10 1.701769 1 Li s 95 -1.331045 6 Li px + 97 -1.308786 6 Li pz 123 1.275778 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.435702D-01 + MO Center= 9.3D-02, 4.5D-01, 9.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.369657 6 Li s 14 -3.583010 1 Li s + 95 2.566824 6 Li px 26 2.548329 1 Li dxz + 97 2.526995 6 Li pz 98 2.381156 6 Li s + 149 2.280393 8 H s 33 -2.252122 2 H s + 53 -2.249868 4 H s 150 -2.053249 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.744732D-01 + MO Center= 9.6D-02, -1.2D+00, 1.5D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.029557 6 Li s 53 3.097496 4 H s + 102 3.018903 6 Li s 33 2.895333 2 H s + 14 2.863349 1 Li s 131 -2.839532 7 Li s + 98 -2.694785 6 Li s 6 2.651891 1 Li s + 73 -2.664310 5 Li s 52 -2.335078 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.749327D-01 + MO Center= -5.1D-01, -1.3D+00, -4.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.955834 1 Li pz 7 2.841916 1 Li px + 32 -2.454243 2 H s 33 2.379339 2 H s + 73 -2.265854 5 Li s 52 2.229886 4 H s + 65 -2.170055 5 Li s 123 2.160665 7 Li s + 53 -2.127012 4 H s 131 2.025462 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.110147D-01 + MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.992165 4 H s 32 2.969656 2 H s + 73 1.342839 5 Li s 131 -1.341583 7 Li s + 69 -1.253227 5 Li s 127 1.256086 7 Li s + 65 1.092239 5 Li s 123 -1.083298 7 Li s + 97 -0.911384 6 Li pz 95 0.875683 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.267922D-01 + MO Center= 8.3D-02, -1.1D+00, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.633098 6 Li s 32 -2.070053 2 H s + 52 -2.012457 4 H s 14 1.586587 1 Li s + 123 1.292570 7 Li s 65 1.253354 5 Li s + 98 -1.252977 6 Li s 95 -1.083428 6 Li px + 97 -1.057786 6 Li pz 124 0.909068 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.742357D-01 + MO Center= -1.6D-01, -1.4D+00, -1.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.522068 2 H s 52 -2.491767 4 H s + 9 -2.343407 1 Li pz 7 2.324867 1 Li px + 24 1.313257 1 Li dxx 29 -1.294245 1 Li dzz + 25 0.975643 1 Li dxy 28 -0.975955 1 Li dyz + 65 -0.903752 5 Li s 123 0.881281 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.052341D-01 + MO Center= -5.8D-02, -1.2D+00, 2.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.916955 2 H s 52 -1.856448 4 H s + 123 -1.276942 7 Li s 65 1.245260 5 Li s + 9 -1.022012 1 Li pz 7 0.943718 1 Li px + 69 0.928647 5 Li s 127 -0.933225 7 Li s + 29 -0.759163 1 Li dzz 24 0.740703 1 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.082570D-01 + MO Center= 4.0D-01, 2.2D+00, 3.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.374769 6 Li s 14 -1.266488 1 Li s + 6 1.222071 1 Li s 52 -0.781257 4 H s + 7 0.728087 1 Li px 94 -0.696714 6 Li s + 98 -0.698973 6 Li s 53 0.673330 4 H s + 9 0.668223 1 Li pz 32 -0.650939 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.265916D-01 + MO Center= 1.6D-01, 8.0D-01, 1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.788526 4 H s 32 1.757352 2 H s + 6 -1.358792 1 Li s 53 -1.154728 4 H s + 33 -1.148617 2 H s 65 -1.122931 5 Li s + 123 -1.075982 7 Li s 98 0.719060 6 Li s + 27 0.657086 1 Li dyy 102 -0.644375 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.354917D-01 + MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848140 3 H px 49 -0.846723 3 H pz + 154 -0.839387 8 H px 156 0.837271 8 H pz + 131 -0.700047 7 Li s 73 0.690563 5 Li s + 69 -0.228214 5 Li s 127 0.219651 7 Li s + 7 0.167616 1 Li px 9 -0.167601 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.449346D-01 + MO Center= 4.5D-01, 2.7D+00, 4.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.955408 6 Li s 102 -1.137960 6 Li s + 14 1.129528 1 Li s 10 -1.079858 1 Li s + 48 -1.082292 3 H py 155 1.079560 8 H py + 52 1.022650 4 H s 32 0.987054 2 H s + 65 -0.696838 5 Li s 123 -0.671455 7 Li s + + Vector 111 Occ=0.000000D+00 E= 8.688186D-01 + MO Center= -2.9D-02, -9.5D-01, -3.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.569612 2 H s 53 1.552565 4 H s + 65 -1.289695 5 Li s 94 1.293957 6 Li s + 123 -1.275440 7 Li s 32 -0.942461 2 H s + 52 -0.909835 4 H s 6 0.893348 1 Li s + 115 -0.854559 6 Li dyy 127 -0.693816 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078001D+00 + MO Center= -8.3D-01, -4.1D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.620552 7 Li dzz 77 0.605462 5 Li dxx + 136 0.578027 7 Li dxy 81 -0.552133 5 Li dyz + 137 -0.536008 7 Li dxz 32 -0.522466 2 H s + 52 0.509702 4 H s 138 0.496185 7 Li dyy + 79 0.489696 5 Li dxz 80 -0.470288 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.084978D+00 + MO Center= -9.2D-01, -4.1D-01, -5.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.129788 7 Li dyz 78 -1.015563 5 Li dxy + 137 0.840906 7 Li dxz 79 -0.801344 5 Li dxz + 33 -0.572751 2 H s 145 -0.569453 7 Li dyz + 53 0.527440 4 H s 84 0.507342 5 Li dxy + 143 -0.412795 7 Li dxz 85 0.392465 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087752D+00 + MO Center= -5.8D-01, -4.4D-01, -9.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.356139 1 Li s 14 -0.932841 1 Li s + 98 0.803976 6 Li s 10 -0.786985 1 Li s + 78 0.750078 5 Li dxy 139 0.663818 7 Li dyz + 79 0.650541 5 Li dxz 73 0.599432 5 Li s + 131 0.567052 7 Li s 137 0.567009 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.091822D+00 + MO Center= -6.4D-01, -4.7D-01, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.273564 1 Li s 6 -1.547397 1 Li s + 73 -1.160364 5 Li s 78 -1.155039 5 Li dxy + 131 -1.159126 7 Li s 139 -1.102303 7 Li dyz + 102 -0.764170 6 Li s 98 -0.706177 6 Li s + 53 0.694408 4 H s 33 0.664331 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.117139D+00 + MO Center= -6.9D-01, -4.7D-01, -7.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.168537 2 H s 53 -1.154807 4 H s + 52 -1.082877 4 H s 32 1.071850 2 H s + 97 -0.728549 6 Li pz 95 0.712793 6 Li px + 82 0.650787 5 Li dzz 135 -0.625378 7 Li dxx + 136 -0.578681 7 Li dxy 81 0.574407 5 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.120601D+00 + MO Center= -7.0D-01, -5.4D-01, -6.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.422379 1 Li s 98 -2.135903 6 Li s + 10 1.771779 1 Li s 123 -1.365941 7 Li s + 33 1.349811 2 H s 27 -1.331516 1 Li dyy + 53 1.202814 4 H s 65 -1.164241 5 Li s + 14 -1.044262 1 Li s 32 0.923427 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.123434D+00 + MO Center= -2.4D-02, -8.4D-01, -2.6D-03, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.870578 5 Li s 123 -2.819142 7 Li s + 53 -1.747779 4 H s 33 1.699758 2 H s + 73 -1.615302 5 Li s 131 1.573301 7 Li s + 52 -1.094321 4 H s 32 1.052487 2 H s + 69 1.028839 5 Li s 146 0.997030 7 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.127988D+00 + MO Center= 2.0D-01, -1.0D+00, 1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.486282 1 Li s 94 -2.743671 6 Li s + 65 -2.590009 5 Li s 123 -2.523749 7 Li s + 98 -2.163895 6 Li s 10 1.598229 1 Li s + 53 1.446203 4 H s 33 1.401308 2 H s + 115 1.259110 6 Li dyy 102 1.064948 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142005D+00 + MO Center= 3.6D-01, -1.1D+00, 3.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.327168 1 Li s 6 2.125041 1 Li s + 33 -1.972889 2 H s 53 -1.981487 4 H s + 14 -1.472669 1 Li s 94 1.348793 6 Li s + 131 1.199683 7 Li s 73 1.175801 5 Li s + 102 -1.121181 6 Li s 52 -1.008001 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.153357D+00 + MO Center= -7.2D-01, -5.1D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.392003 5 Li s 131 -1.374131 7 Li s + 69 -1.043552 5 Li s 127 1.043679 7 Li s + 65 -1.033623 5 Li s 123 1.036020 7 Li s + 7 1.017640 1 Li px 9 -1.019194 1 Li pz + 85 0.910925 5 Li dxz 143 -0.905191 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.157123D+00 + MO Center= 3.4D-01, -1.1D+00, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.635846 1 Li s 14 -2.231362 1 Li s + 10 1.841944 1 Li s 53 -1.021052 4 H s + 33 -1.004952 2 H s 98 0.993556 6 Li s + 27 -0.969758 1 Li dyy 108 0.904360 6 Li dxz + 107 0.890576 6 Li dxy 110 0.862550 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.162971D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.459689 4 H s 33 1.449192 2 H s + 110 -1.404147 6 Li dyz 107 1.361571 6 Li dxy + 52 -1.127421 4 H s 32 1.098453 2 H s + 73 -0.996032 5 Li s 131 0.998822 7 Li s + 116 0.786035 6 Li dyz 113 -0.768010 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.167048D+00 + MO Center= -4.0D-01, -1.5D+00, -4.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.482519 6 Li s 108 1.047562 6 Li dxz + 6 1.003772 1 Li s 112 -0.920172 6 Li dxx + 117 -0.903028 6 Li dzz 114 -0.817782 6 Li dxz + 21 -0.758601 1 Li dyy 19 -0.732731 1 Li dxy + 22 -0.718370 1 Li dyz 32 0.707049 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.189858D+00 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.225253 1 Li s 94 -2.108422 6 Li s + 65 2.046830 5 Li s 123 2.036262 7 Li s + 102 1.457870 6 Li s 14 -1.369699 1 Li s + 98 -1.286785 6 Li s 108 1.229756 6 Li dxz + 114 -1.163654 6 Li dxz 115 0.949969 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.198733D+00 + MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.462833 6 Li s 10 -2.005216 1 Li s + 6 -1.832576 1 Li s 115 -1.473851 6 Li dyy + 65 -1.413687 5 Li s 123 -1.403133 7 Li s + 117 -1.240777 6 Li dzz 112 -1.231682 6 Li dxx + 26 -1.179882 1 Li dxz 27 0.962861 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.251592D+00 + MO Center= -9.0D-01, -1.5D+00, -9.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.859697 5 Li s 123 -2.831860 7 Li s + 9 1.510785 1 Li pz 7 -1.475228 1 Li px + 28 1.393526 1 Li dyz 73 -1.382671 5 Li s + 131 1.381813 7 Li s 25 -1.370464 1 Li dxy + 32 -1.356206 2 H s 52 1.362404 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.262627D+00 + MO Center= -7.3D-01, -1.3D+00, -7.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.673249 5 Li s 123 3.503929 7 Li s + 94 -3.432334 6 Li s 14 1.978506 1 Li s + 6 1.522493 1 Li s 20 -1.371558 1 Li dxz + 88 -1.343017 5 Li dzz 26 1.290815 1 Li dxz + 141 -1.286429 7 Li dxx 83 -1.256695 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.273035D+00 + MO Center= -8.1D-01, -1.4D+00, -7.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.238233 7 Li s 65 3.112168 5 Li s + 131 1.138993 7 Li s 73 -1.102919 5 Li s + 28 1.021563 1 Li dyz 25 -1.015306 1 Li dxy + 22 -0.947721 1 Li dyz 19 0.939989 1 Li dxy + 144 0.894134 7 Li dyy 86 -0.860470 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.326662D+00 + MO Center= 5.3D-01, 3.4D+00, 5.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.292434 3 H s 148 -6.292435 8 H s + 47 2.777758 3 H px 49 2.775896 3 H pz + 154 2.777595 8 H px 156 2.775853 8 H pz + 102 -1.793149 6 Li s 14 1.213103 1 Li s + 42 1.061137 3 H s 149 -1.065937 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.350638D+00 + MO Center= -8.0D-02, -9.6D-01, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.483223 5 Li s 123 1.444813 7 Li s + 41 1.194253 3 H s 148 -1.184145 8 H s + 26 -1.037458 1 Li dxz 98 -0.868750 6 Li s + 20 0.834730 1 Li dxz 83 -0.733097 5 Li dxx + 146 -0.717086 7 Li dzz 82 -0.713468 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.402834D+00 + MO Center= 4.6D-02, -1.0D+00, 6.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -7.068820 7 Li s 65 7.014526 5 Li s + 146 2.650616 7 Li dzz 83 -2.629223 5 Li dxx + 144 2.505099 7 Li dyy 86 -2.488643 5 Li dyy + 141 2.436314 7 Li dxx 88 -2.423634 5 Li dzz + 135 1.563969 7 Li dxx 82 -1.553133 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450274D+00 + MO Center= -6.7D-01, -7.0D-01, -5.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.712515 7 Li s 65 13.263396 5 Li s + 6 8.478945 1 Li s 94 6.226050 6 Li s + 141 -4.870992 7 Li dxx 88 -4.723749 5 Li dzz + 144 -4.591430 7 Li dyy 146 -4.604822 7 Li dzz + 83 -4.456158 5 Li dxx 86 -4.449309 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.460368D+00 + MO Center= -5.2D-01, -5.4D-01, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.924436 5 Li s 123 -13.552448 7 Li s + 88 -4.795965 5 Li dzz 141 4.661110 7 Li dxx + 83 -4.562137 5 Li dxx 86 -4.532174 5 Li dyy + 146 4.439111 7 Li dzz 144 4.403317 7 Li dyy + 77 -2.500368 5 Li dxx 140 2.431274 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.516782D+00 + MO Center= 6.6D-01, -1.3D+00, 6.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.151883 6 Li s 112 -7.069742 6 Li dxx + 117 -7.058993 6 Li dzz 115 -6.539514 6 Li dyy + 65 -6.421742 5 Li s 123 -6.321758 7 Li s + 6 5.796333 1 Li s 109 -3.655621 6 Li dyy + 90 -3.525704 6 Li s 106 -3.252858 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.569386D+00 + MO Center= -6.5D-01, -1.5D+00, -6.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.899547 1 Li s 94 -7.946104 6 Li s + 24 -7.509690 1 Li dxx 29 -7.514080 1 Li dzz + 27 -6.799597 1 Li dyy 65 -4.519691 5 Li s + 123 -4.494377 7 Li s 21 -3.759642 1 Li dyy + 2 -3.654138 1 Li s 18 -3.397102 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.244807D+00 + MO Center= 5.8D-01, 3.6D+00, 6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.620148 1 Li s 102 -1.483500 6 Li s + 148 1.484262 8 H s 41 1.398210 3 H s + 131 -1.188786 7 Li s 73 -1.181854 5 Li s + 147 -1.136632 8 H s 40 -1.105726 3 H s + 42 -1.070663 3 H s 149 -1.069766 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359324D+00 + MO Center= 5.4D-01, 3.2D+00, 5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.558915 8 H s 41 3.517698 3 H s + 102 3.336329 6 Li s 149 1.973181 8 H s + 14 -1.948564 1 Li s 42 -1.943639 3 H s + 150 -1.543354 8 H s 43 1.493040 3 H s + 147 1.067723 8 H s 40 -1.040716 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.366586D+00 + MO Center= 1.4D-01, -8.7D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.005055 2 H s 52 3.011117 4 H s + 31 -1.917364 2 H s 51 -1.923746 4 H s + 53 -1.575523 4 H s 33 -1.566539 2 H s + 102 -1.322082 6 Li s 41 -1.204051 3 H s + 98 1.130580 6 Li s 30 1.114143 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.390771D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.371278 2 H s 52 -3.349268 4 H s + 31 -2.022604 2 H s 51 2.013034 4 H s + 30 1.171194 2 H s 50 -1.165872 4 H s + 33 -1.158604 2 H s 53 1.162914 4 H s + 95 0.718046 6 Li px 97 -0.720716 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.215776D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.557669 3 H s 148 0.555278 8 H s + 44 0.521981 3 H px 46 0.521587 3 H pz + 151 -0.521680 8 H px 153 -0.521382 8 H pz + 47 -0.387845 3 H px 49 -0.387581 3 H pz + 154 0.388423 8 H px 156 0.388186 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.540654D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595801 8 H px 153 -0.595891 8 H pz + 44 0.588089 3 H px 46 -0.588342 3 H pz + 127 -0.360429 7 Li s 69 0.353514 5 Li s + 154 -0.288936 8 H px 156 0.288917 8 H pz + 47 -0.287057 3 H px 49 0.287219 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.565884D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.003432 6 Li s 45 -0.845514 3 H py + 152 -0.834207 8 H py 33 -0.590865 2 H s + 53 -0.592257 4 H s 94 0.446887 6 Li s + 48 0.424021 3 H py 155 0.417913 8 H py + 14 -0.373244 1 Li s 123 0.351054 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.716784D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.905393 2 H s 52 -0.905844 4 H s + 35 -0.848562 2 H py 55 0.847736 4 H py + 38 0.556779 2 H py 58 -0.556168 4 H py + 97 -0.300164 6 Li pz 95 0.294557 6 Li px + 68 0.291974 5 Li pz 124 -0.290113 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.740674D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.866137 2 H py 55 -0.864230 4 H py + 32 0.798686 2 H s 52 0.791053 4 H s + 38 0.582961 2 H py 58 0.581589 4 H py + 95 0.408791 6 Li px 97 0.400755 6 Li pz + 68 -0.391835 5 Li pz 124 -0.389855 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.815519D+00 + MO Center= 1.1D-01, -1.2D+00, 5.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.447916 1 Li s 14 -0.906304 1 Li s + 54 -0.853246 4 H px 36 -0.830770 2 H pz + 52 -0.673974 4 H s 32 -0.646696 2 H s + 57 0.645390 4 H px 10 -0.625905 1 Li s + 39 0.628189 2 H pz 7 0.574042 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.828448D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645418 3 H px 46 -0.645162 3 H pz + 151 -0.637122 8 H px 153 0.636933 8 H pz + 47 -0.468471 3 H px 49 0.468286 3 H pz + 154 0.462968 8 H px 156 -0.462837 8 H pz + 131 0.234264 7 Li s 73 -0.230884 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.833855D+00 + MO Center= 5.6D-01, 3.5D+00, 5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.898204 8 H py 45 0.888375 3 H py + 155 0.657247 8 H py 48 -0.651052 3 H py + 98 0.536727 6 Li s 6 -0.423435 1 Li s + 14 0.356460 1 Li s 10 -0.287304 1 Li s + 102 -0.226535 6 Li s 52 0.215268 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.837950D+00 + MO Center= 8.7D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.087255 2 H s 52 -1.074939 4 H s + 36 0.906986 2 H pz 9 -0.894952 1 Li pz + 54 -0.888896 4 H px 7 0.866973 1 Li px + 39 -0.707062 2 H pz 57 0.692989 4 H px + 13 0.453594 1 Li pz 11 -0.440157 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.956108D+00 + MO Center= 3.0D-01, -1.3D+00, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.289056 6 Li s 56 0.874260 4 H pz + 65 -0.876431 5 Li s 34 0.766237 2 H px + 59 -0.769880 4 H pz 123 -0.753361 7 Li s + 37 -0.674658 2 H px 115 -0.644954 6 Li dyy + 14 0.580480 1 Li s 6 0.518643 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.961210D+00 + MO Center= -2.5D-02, -1.3D+00, 2.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.157605 7 Li s 65 1.056012 5 Li s + 34 0.943367 2 H px 56 -0.845533 4 H pz + 37 -0.832297 2 H px 59 0.745537 4 H pz + 73 -0.383037 5 Li s 131 0.370616 7 Li s + 144 0.281113 7 Li dyy 146 0.268393 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.287439D+00 + MO Center= -3.5D-01, -8.2D-01, -3.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.772627 7 Li s 65 2.757750 5 Li s + 94 2.565032 6 Li s 6 -1.712752 1 Li s + 118 -0.909698 7 Li s 60 -0.904576 5 Li s + 89 -0.777526 6 Li s 119 0.698448 7 Li s + 144 -0.701853 7 Li dyy 146 -0.698151 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.318235D+00 + MO Center= -7.2D-01, -4.4D-01, -7.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.301198 5 Li s 123 -3.289029 7 Li s + 60 -1.144354 5 Li s 73 1.149419 5 Li s + 118 1.139692 7 Li s 131 -1.144786 7 Li s + 61 0.900241 5 Li s 119 -0.896339 7 Li s + 86 -0.858091 5 Li dyy 88 -0.854238 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368865D+00 + MO Center= -2.5D-01, -1.1D+00, -2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.480880 1 Li s 94 -1.882180 6 Li s + 65 1.701619 5 Li s 123 1.695808 7 Li s + 14 1.215368 1 Li s 102 -1.068185 6 Li s + 1 -0.910097 1 Li s 89 0.880866 6 Li s + 90 -0.786697 6 Li s 2 0.736699 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401053D+00 + MO Center= -2.7D-02, -1.5D+00, -3.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.373710 1 Li s 94 2.837409 6 Li s + 1 -1.170943 1 Li s 14 1.158357 1 Li s + 89 -1.061508 6 Li s 2 0.926089 1 Li s + 24 -0.881262 1 Li dxx 27 -0.876831 1 Li dyy + 29 -0.880668 1 Li dzz 90 0.871711 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.014051D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.610628 3 H s 148 -1.612369 8 H s + 102 -1.156086 6 Li s 47 0.935147 3 H px + 49 0.934526 3 H pz 154 0.935258 8 H px + 156 0.934624 8 H pz 44 -0.821836 3 H px + 46 -0.821285 3 H pz 151 -0.821923 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.754 0.906 0.795 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.897 0.776 0.860 0.936 0.974 0.955 0.703 0.856 0.647 0.597 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 26 24 27 28 30 29 + overlap 0.609 0.742 0.862 0.748 0.617 0.789 0.819 0.941 0.778 0.761 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 40 38 39 + overlap 0.903 0.895 0.909 0.892 0.889 0.926 0.899 0.897 0.933 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 42 43 46 47 49 50 48 + overlap 0.945 0.851 0.762 0.672 0.834 0.814 0.866 0.713 0.776 0.759 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.663 0.769 0.713 0.925 0.893 0.962 0.785 0.836 0.974 0.946 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.959 0.940 0.959 0.964 0.978 0.988 0.986 0.957 0.959 0.993 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 76 75 78 77 79 81 + overlap 0.978 0.964 0.986 0.977 0.979 0.981 0.981 0.975 0.913 0.984 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 89 90 + overlap 0.950 0.890 0.885 0.789 0.832 0.738 0.932 0.667 0.877 0.917 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.802 0.755 0.983 0.845 0.997 0.937 0.996 0.988 0.984 0.983 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 102 101 103 104 105 107 106 108 109 110 + overlap 0.994 0.990 0.999 0.999 0.997 0.990 0.995 0.975 1.000 0.976 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 119 120 118 123 + overlap 0.991 0.961 0.811 0.928 0.639 0.589 0.664 0.670 0.913 0.849 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 117 116 121 122 126 126 127 128 129 130 + overlap 0.539 0.732 0.859 0.577 0.726 0.664 0.991 0.993 0.990 0.994 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.991 0.992 0.959 0.991 0.945 0.981 1.000 0.986 0.986 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.950 1.000 0.950 0.999 0.999 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.998 1.000 0.978 0.978 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47886947 y = -1.32528049 z = -0.47865333 + + moments of inertia (a.u.) + ------------------ + 488.200366534613 -10.074275728529 146.069623269853 + -10.074275728529 618.155141796052 -9.281321457449 + 146.069623269853 -9.281321457449 482.732107802888 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.318029 4.207748 1.195388 -5.085107 + 1 0 1 0 -1.415640 6.481749 5.369919 -13.267308 + 1 0 0 1 0.306626 4.173157 1.210977 -5.077507 + + 2 2 0 0 2.183914 -79.820039 -58.926026 140.929978 + 2 1 1 0 -0.689787 -12.422791 -9.118316 20.851319 + 2 1 0 1 -13.441082 22.951981 26.248026 -62.641088 + 2 0 2 0 -11.388569 -89.554551 -82.124603 160.290585 + 2 0 1 1 -0.790353 -12.381408 -9.159906 20.750961 + 2 0 0 2 2.718789 -80.781854 -59.983170 143.483813 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.893209 -3.084322 -1.882873 -0.000173 0.000470 -0.000181 + 2 h -1.883309 -2.541388 2.331938 -0.000424 0.000173 0.000143 + 3 h 0.524734 6.903181 0.553638 -0.001272 -0.000166 -0.001273 + 4 h 2.323442 -2.520475 -1.940733 0.000233 0.000225 -0.000581 + 5 li 2.488925 -0.761257 -5.386799 -0.000886 0.000025 0.000470 + 6 li 2.175569 -2.668118 2.131801 0.001055 -0.000439 0.001161 + 7 li -5.337221 -0.790991 2.571755 0.000375 0.000088 -0.000834 + 8 h 1.647832 6.805439 1.675998 0.001093 -0.000376 0.001094 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -29.70708360 -1.1D-04 0.00127 0.00068 0.05416 0.10068 159.4 + + + Limiting step in negative mode 1 eval=-9.7D-04 grad=-6.0D-04 step= 9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 159.5 + Time prior to 1st pass: 159.5 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7071618122 -4.60D+01 1.72D-04 9.25D-06 159.8 + 8.55D-05 8.67D-06 + d= 0,ls=0.0,diis 2 -29.7071721102 -1.03D-05 7.11D-05 5.05D-07 160.0 + 1.23D-05 3.70D-07 + d= 0,ls=0.0,diis 3 -29.7071724294 -3.19D-07 3.66D-05 1.31D-07 160.2 + 4.89D-06 8.94D-08 + d= 0,ls=0.0,diis 4 -29.7071722920 1.37D-07 1.90D-05 1.50D-07 160.5 + 2.17D-06 6.05D-08 + d= 0,ls=0.0,diis 5 -29.7071726701 -3.78D-07 6.69D-06 1.67D-08 160.7 + 8.46D-07 7.09D-09 + + + Total DFT energy = -29.707172670050 + One electron energy = -71.357753687370 + Coulomb energy = 31.198185055274 + Exchange-Corr. energy = -5.833217617948 + Nuclear repulsion energy = 16.285613579994 + + Numeric. integr. density = 14.999999275127 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781808D+00 + MO Center= -2.8D+00, -4.3D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587330 7 Li s 119 0.435995 7 Li s + 123 0.088869 7 Li s 131 -0.047090 7 Li s + 73 0.039988 5 Li s 141 -0.037520 7 Li dxx + 146 -0.036797 7 Li dzz 144 -0.035464 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781575D+00 + MO Center= 1.3D+00, -4.1D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587324 5 Li s 61 0.436005 5 Li s + 65 0.088675 5 Li s 73 -0.047216 5 Li s + 131 0.040157 7 Li s 88 -0.037555 5 Li dzz + 83 -0.036705 5 Li dxx 86 -0.035458 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.774076D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587371 6 Li s 90 0.435414 6 Li s + 94 0.084321 6 Li s 112 -0.039793 6 Li dxx + 117 -0.039698 6 Li dzz 115 -0.035266 6 Li dyy + 102 -0.032020 6 Li s 73 0.026910 5 Li s + 131 0.026921 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.749436D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588079 1 Li s 2 0.431428 1 Li s + 6 0.108832 1 Li s 14 -0.058739 1 Li s + 24 -0.047780 1 Li dxx 29 -0.047814 1 Li dzz + 27 -0.043400 1 Li dyy 10 0.037008 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.530588D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246869 3 H s 148 0.246404 8 H s + 42 0.191764 3 H s 149 0.192381 8 H s + 40 0.182109 3 H s 147 0.182401 8 H s + 14 -0.136749 1 Li s 73 0.059414 5 Li s + 131 0.059613 7 Li s 10 -0.050884 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.902146D-01 + MO Center= 2.9D-02, -1.3D+00, 3.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.261168 2 H s 52 0.258751 4 H s + 94 0.236055 6 Li s 6 0.197524 1 Li s + 31 0.168027 2 H s 51 0.166691 4 H s + 123 0.114072 7 Li s 30 0.112857 2 H s + 65 0.113281 5 Li s 50 0.111999 4 H s + + Vector 7 Occ=1.000000D+00 E=-2.610637D-01 + MO Center= 4.3D-02, -1.3D+00, 1.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.311869 2 H s 52 -0.313337 4 H s + 51 -0.188141 4 H s 31 0.187073 2 H s + 65 -0.161655 5 Li s 123 0.160538 7 Li s + 50 -0.123138 4 H s 30 0.122401 2 H s + 73 0.067430 5 Li s 131 -0.067647 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.669796D-01 + MO Center= -1.5D+00, -6.1D-01, -1.5D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.326048 1 Li s 102 -0.305851 6 Li s + 14 0.275791 1 Li s 65 0.224089 5 Li s + 123 0.224949 7 Li s 6 0.217159 1 Li s + 98 -0.195023 6 Li s 94 -0.151382 6 Li s + 66 -0.147048 5 Li px 126 -0.145436 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.444378D-01 + MO Center= -1.4D+00, -2.1D-01, -1.4D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.508129 5 Li s 131 -0.508582 7 Li s + 123 -0.318089 7 Li s 65 0.316003 5 Li s + 127 -0.310773 7 Li s 69 0.308453 5 Li s + 124 0.156934 7 Li px 68 -0.153746 5 Li pz + 17 0.139367 1 Li pz 15 -0.137115 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.301387D-01 + MO Center= 6.7D-01, -4.5D-01, 6.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.722374 6 Li s 69 0.316204 5 Li s + 127 0.314083 7 Li s 94 0.262332 6 Li s + 6 -0.229962 1 Li s 98 0.216680 6 Li s + 10 -0.181702 1 Li s 73 -0.163599 5 Li s + 131 -0.162553 7 Li s 99 0.160004 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.213112D-01 + MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.093052 1 Li s 73 -1.050693 5 Li s + 131 -1.039200 7 Li s 98 0.436870 6 Li s + 16 0.238491 1 Li py 102 0.229872 6 Li s + 10 0.218697 1 Li s 33 -0.193208 2 H s + 53 -0.191687 4 H s 76 -0.192421 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.149936D-01 + MO Center= 3.5D-01, -7.8D-01, 3.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.429765 6 Li s 14 -0.510731 1 Li s + 73 -0.466478 5 Li s 131 -0.467328 7 Li s + 99 0.275177 6 Li px 101 0.272693 6 Li pz + 94 0.243780 6 Li s 10 0.231138 1 Li s + 103 -0.191822 6 Li px 105 -0.188069 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.119048D-01 + MO Center= 2.4D-01, -3.3D-01, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.074682 5 Li s 131 -2.080457 7 Li s + 17 0.687348 1 Li pz 15 -0.674988 1 Li px + 33 0.446083 2 H s 53 -0.447709 4 H s + 70 0.342699 5 Li px 130 -0.341504 7 Li pz + 76 0.309603 5 Li pz 132 -0.308394 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.442111D-02 + MO Center= -6.5D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.442084 5 Li py 129 -0.443403 7 Li py + 73 0.343998 5 Li s 131 -0.333557 7 Li s + 17 0.237989 1 Li pz 15 -0.236554 1 Li px + 53 0.181547 4 H s 133 -0.181945 7 Li py + 75 0.180213 5 Li py 99 -0.179401 6 Li px + + Vector 15 Occ=0.000000D+00 E=-9.153950D-02 + MO Center= 6.2D-01, -6.1D-01, 6.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.463477 6 Li s 14 2.366771 1 Li s + 43 0.608111 3 H s 150 -0.607325 8 H s + 100 -0.602409 6 Li py 104 -0.518380 6 Li py + 15 0.429480 1 Li px 17 0.421065 1 Li pz + 103 0.389454 6 Li px 105 0.381168 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.204536D-02 + MO Center= -8.9D-02, -2.6D-01, -8.4D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.821340 1 Li s 98 -0.506676 6 Li s + 33 -0.461288 2 H s 53 -0.462617 4 H s + 102 -0.439014 6 Li s 131 0.356817 7 Li s + 73 0.349829 5 Li s 72 0.318080 5 Li pz + 128 0.318359 7 Li px 12 -0.294565 1 Li py + + Vector 17 Occ=0.000000D+00 E=-7.861707D-02 + MO Center= -4.8D-01, -2.1D-01, -4.5D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.815110 7 Li s 69 -0.804836 5 Li s + 33 0.797075 2 H s 53 0.774856 4 H s + 102 -0.748919 6 Li s 16 -0.560309 1 Li py + 12 -0.548047 1 Li py 128 -0.514174 7 Li px + 72 -0.500160 5 Li pz 73 0.502462 5 Li s + + Vector 18 Occ=0.000000D+00 E=-7.555289D-02 + MO Center= 7.8D-01, -1.0D+00, 7.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.457837 4 H s 33 1.446638 2 H s + 101 -0.772977 6 Li pz 99 0.760123 6 Li px + 105 -0.616474 6 Li pz 103 0.598054 6 Li px + 72 0.532950 5 Li pz 128 -0.517825 7 Li px + 73 -0.474697 5 Li s 131 0.461646 7 Li s + + Vector 19 Occ=0.000000D+00 E=-7.139378D-02 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.139256 1 Li s 102 -6.417263 6 Li s + 73 -1.642806 5 Li s 131 -1.636980 7 Li s + 103 0.938347 6 Li px 105 0.924731 6 Li pz + 98 0.856434 6 Li s 15 0.743511 1 Li px + 17 0.726366 1 Li pz 16 0.718236 1 Li py + + Vector 20 Occ=0.000000D+00 E=-7.018983D-02 + MO Center= -1.2D+00, 9.6D-02, -1.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.051065 1 Li s 131 -4.868461 7 Li s + 73 -4.820494 5 Li s 102 2.858412 6 Li s + 76 -0.926286 5 Li pz 132 -0.921835 7 Li px + 43 -0.897556 3 H s 104 0.866413 6 Li py + 33 -0.846085 2 H s 53 -0.839831 4 H s + + Vector 21 Occ=0.000000D+00 E=-6.661210D-02 + MO Center= 5.3D-01, -1.8D+00, 5.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.725634 6 Li s 98 -0.989039 6 Li s + 150 0.690429 8 H s 14 -0.639588 1 Li s + 13 0.611814 1 Li pz 11 0.603592 1 Li px + 43 -0.569772 3 H s 104 0.564526 6 Li py + 76 -0.541382 5 Li pz 132 -0.528319 7 Li px + + Vector 22 Occ=0.000000D+00 E=-6.545233D-02 + MO Center= -2.4D+00, 1.1D+00, -2.4D+00, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.717264 5 Li s 131 -2.671745 7 Li s + 69 -1.400604 5 Li s 127 1.385520 7 Li s + 74 -0.762596 5 Li px 134 0.739848 7 Li pz + 53 0.322998 4 H s 33 -0.320071 2 H s + 11 0.253642 1 Li px 129 -0.243645 7 Li py + + Vector 23 Occ=0.000000D+00 E=-6.306605D-02 + MO Center= 9.7D-02, 4.7D-01, 1.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.344112 6 Li pz 103 1.315970 6 Li px + 17 1.109367 1 Li pz 15 -1.102108 1 Li px + 73 -1.077634 5 Li s 76 -1.061809 5 Li pz + 132 1.053032 7 Li px 131 0.963151 7 Li s + 134 0.863920 7 Li pz 74 -0.836281 5 Li px + + Vector 24 Occ=0.000000D+00 E=-5.995724D-02 + MO Center= -9.6D-01, 6.3D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.329554 1 Li s 73 -6.053022 5 Li s + 131 -6.071603 7 Li s 10 3.666792 1 Li s + 102 1.764501 6 Li s 76 -1.730846 5 Li pz + 132 -1.729343 7 Li px 134 1.454654 7 Li pz + 74 1.438719 5 Li px 69 -1.347642 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.755046D-02 + MO Center= -2.5D-01, -1.5D+00, -2.5D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.446740 1 Li s 73 -8.507455 5 Li s + 131 -8.541988 7 Li s 102 6.437862 6 Li s + 16 1.824812 1 Li py 134 1.748974 7 Li pz + 74 1.724310 5 Li px 15 -1.682137 1 Li px + 17 -1.628186 1 Li pz 76 -1.198243 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.506902D-02 + MO Center= 1.8D-01, -4.9D-01, 2.0D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.455111 6 Li s 14 -12.674224 1 Li s + 131 -4.347054 7 Li s 73 -4.213256 5 Li s + 103 -3.946622 6 Li px 105 -3.908337 6 Li pz + 15 -3.320792 1 Li px 17 -3.171683 1 Li pz + 10 -3.121682 1 Li s 98 2.579594 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.320779D-02 + MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.520568 5 Li s 131 -5.332258 7 Li s + 17 5.133092 1 Li pz 15 -4.985187 1 Li px + 103 1.670626 6 Li px 105 -1.619943 6 Li pz + 74 -1.020582 5 Li px 134 0.984208 7 Li pz + 72 -0.768006 5 Li pz 128 0.768694 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.954820D-02 + MO Center= -9.8D-02, -1.4D+00, -9.7D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.945063 1 Li pz 73 -3.878012 5 Li s + 15 3.836815 1 Li px 131 3.810482 7 Li s + 133 -1.616767 7 Li py 75 1.592822 5 Li py + 76 0.926559 5 Li pz 132 -0.917404 7 Li px + 103 -0.894031 6 Li px 105 0.858866 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.705968D-02 + MO Center= -2.0D-01, -1.3D+00, -1.9D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.934162 6 Li s 73 -5.435805 5 Li s + 131 -5.318332 7 Li s 14 2.874298 1 Li s + 132 -1.884047 7 Li px 76 -1.867038 5 Li pz + 98 1.322426 6 Li s 103 -1.238476 6 Li px + 16 1.226604 1 Li py 105 -1.207410 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.398577D-02 + MO Center= -7.0D-01, -2.2D+00, -7.1D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.140146 1 Li s 102 -10.936694 6 Li s + 131 -9.234609 7 Li s 73 -9.188616 5 Li s + 16 5.495128 1 Li py 15 3.612110 1 Li px + 17 3.622176 1 Li pz 10 1.827328 1 Li s + 103 1.829112 6 Li px 105 1.806498 6 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.640796D-02 + MO Center= -6.5D-01, -1.4D+00, -4.6D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.793472 5 Li s 131 -40.403821 7 Li s + 17 16.542998 1 Li pz 15 -16.378206 1 Li px + 134 6.564443 7 Li pz 74 -6.419225 5 Li px + 75 -5.058297 5 Li py 133 4.974492 7 Li py + 76 4.149677 5 Li pz 132 -3.879032 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.624629D-02 + MO Center= 3.2D-01, -1.7D+00, 1.4D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.584725 6 Li s 131 -7.687443 7 Li s + 73 -4.515171 5 Li s 132 -3.050667 7 Li px + 76 -2.716979 5 Li pz 104 2.705981 6 Li py + 10 1.808298 1 Li s 17 1.607140 1 Li pz + 98 -1.595226 6 Li s 16 -1.383178 1 Li py + + Vector 33 Occ=0.000000D+00 E=-3.246734D-02 + MO Center= -1.3D+00, -1.4D+00, -2.6D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 64.939888 1 Li s 73 -29.107062 5 Li s + 131 -27.927609 7 Li s 16 7.033551 1 Li py + 102 -6.622142 6 Li s 134 6.382027 7 Li pz + 74 5.473384 5 Li px 76 -4.309405 5 Li pz + 132 -3.760699 7 Li px 17 2.684784 1 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.239347D-02 + MO Center= 2.2D+00, -1.8D+00, 1.2D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.743844 1 Li s 131 -9.257013 7 Li s + 105 4.138817 6 Li pz 103 -3.906280 6 Li px + 74 3.189955 5 Li px 73 -2.209425 5 Li s + 132 -2.111468 7 Li px 16 1.384827 1 Li py + 53 -1.343787 4 H s 99 1.216213 6 Li px + + Vector 35 Occ=0.000000D+00 E=-2.787227D-02 + MO Center= -8.6D-01, -1.1D+00, -8.0D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 53.120730 1 Li s 102 -41.457477 6 Li s + 15 8.518335 1 Li px 17 7.899731 1 Li pz + 103 7.388302 6 Li px 105 7.137010 6 Li pz + 73 -6.534099 5 Li s 131 -4.729083 7 Li s + 16 1.941233 1 Li py 69 -1.924677 5 Li s + + Vector 36 Occ=0.000000D+00 E=-2.746180D-02 + MO Center= -1.5D+00, 4.1D-01, -1.5D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.072443 5 Li s 131 -34.170838 7 Li s + 17 9.908577 1 Li pz 15 -9.307576 1 Li px + 76 6.760023 5 Li pz 132 -6.731012 7 Li px + 134 4.064080 7 Li pz 74 -3.942526 5 Li px + 75 -3.883480 5 Li py 133 3.844759 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.421216D-02 + MO Center= 5.9D-01, 5.2D-02, 5.6D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.100779 1 Li s 102 8.346270 6 Li s + 98 -4.077857 6 Li s 69 -3.908316 5 Li s + 127 -3.916778 7 Li s 131 -3.712725 7 Li s + 73 -3.501905 5 Li s 103 -2.165675 6 Li px + 105 -2.135927 6 Li pz 12 2.020819 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.195373D-02 + MO Center= -1.7D-01, -6.0D-01, -1.9D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 26.600166 6 Li s 73 -18.864428 5 Li s + 131 -18.109554 7 Li s 14 11.147253 1 Li s + 103 -5.199779 6 Li px 105 -5.149110 6 Li pz + 10 -4.773954 1 Li s 76 -4.249137 5 Li pz + 132 -4.092717 7 Li px 16 3.414429 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.989567D-02 + MO Center= 7.4D-01, -3.6D-01, 7.1D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.258807 6 Li s 14 -10.971944 1 Li s + 98 6.838833 6 Li s 33 -2.986920 2 H s + 53 -2.971738 4 H s 99 -2.871085 6 Li px + 101 -2.821558 6 Li pz 43 2.430471 3 H s + 73 -2.145874 5 Li s 17 -2.115758 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.716648D-02 + MO Center= -3.6D-01, 1.4D+00, -3.6D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.747259 7 Li s 73 19.472588 5 Li s + 17 8.591251 1 Li pz 15 -8.423153 1 Li px + 69 -6.141249 5 Li s 127 6.107211 7 Li s + 13 -4.205870 1 Li pz 11 4.144489 1 Li px + 134 3.575738 7 Li pz 74 -3.458691 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.510919D-02 + MO Center= 9.1D-01, 1.2D+00, 9.0D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.460684 1 Li s 102 -17.786243 6 Li s + 73 -11.837685 5 Li s 131 -11.494475 7 Li s + 16 5.179198 1 Li py 74 3.325047 5 Li px + 98 -3.333998 6 Li s 134 3.281286 7 Li pz + 103 3.014014 6 Li px 105 2.990787 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 3.010246D-03 + MO Center= -3.9D-01, -2.0D+00, -4.0D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.592708 5 Li s 131 -20.577084 7 Li s + 17 10.456063 1 Li pz 15 -10.189184 1 Li px + 133 3.112622 7 Li py 75 -3.080234 5 Li py + 134 2.702721 7 Li pz 74 -2.664895 5 Li px + 33 -2.205885 2 H s 53 2.127694 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.019073D-03 + MO Center= -1.5D-01, -5.6D-01, -1.4D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.531971 1 Li s 102 -8.086653 6 Li s + 69 4.097162 5 Li s 127 4.058884 7 Li s + 10 -3.681254 1 Li s 128 1.909060 7 Li px + 72 1.869953 5 Li pz 15 1.851070 1 Li px + 53 -1.850449 4 H s 33 -1.772564 2 H s + + Vector 44 Occ=0.000000D+00 E= 7.568662D-03 + MO Center= 2.7D-01, -2.1D+00, 2.5D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.829828 1 Li s 73 -16.641452 5 Li s + 131 -16.412732 7 Li s 102 13.136162 6 Li s + 98 -7.756030 6 Li s 10 4.845921 1 Li s + 76 -3.589119 5 Li pz 132 -3.529326 7 Li px + 16 3.424856 1 Li py 33 3.400395 2 H s + + Vector 45 Occ=0.000000D+00 E= 1.250074D-02 + MO Center= 1.9D-01, 8.9D-01, 1.4D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.842440 1 Li s 102 -11.518932 6 Li s + 73 -8.629729 5 Li s 131 -8.470723 7 Li s + 10 -5.736394 1 Li s 98 3.586664 6 Li s + 15 2.874170 1 Li px 17 2.735305 1 Li pz + 103 2.464695 6 Li px 105 2.469720 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.332204D-02 + MO Center= -1.1D+00, -2.0D+00, -1.0D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.599039 1 Li pz 11 1.523105 1 Li px + 73 -1.391069 5 Li s 103 1.311848 6 Li px + 105 -1.304356 6 Li pz 17 1.052355 1 Li pz + 72 -0.992260 5 Li pz 128 0.992450 7 Li px + 15 -0.959770 1 Li px 131 0.911169 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.842964D-02 + MO Center= -2.2D-01, -1.5D+00, -1.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.574380 5 Li s 131 -12.582071 7 Li s + 33 -6.757501 2 H s 53 6.705695 4 H s + 127 2.966448 7 Li s 15 -2.919552 1 Li px + 17 2.897620 1 Li pz 69 -2.904781 5 Li s + 76 2.354773 5 Li pz 132 -2.352734 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.055819D-02 + MO Center= -1.2D+00, -6.6D-01, -1.2D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.599657 1 Li s 131 -9.386227 7 Li s + 73 -9.245470 5 Li s 102 -5.375504 6 Li s + 10 -4.451334 1 Li s 16 3.705302 1 Li py + 15 3.655004 1 Li px 17 3.652160 1 Li pz + 76 -2.347348 5 Li pz 132 -2.359028 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.700092D-02 + MO Center= -2.1D-01, -8.4D-01, -1.3D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.881775 7 Li s 73 2.692878 5 Li s + 103 -2.153125 6 Li px 105 1.968696 6 Li pz + 99 1.949808 6 Li px 101 -1.893754 6 Li pz + 127 1.526418 7 Li s 69 -1.334541 5 Li s + 128 1.260044 7 Li px 72 -1.212000 5 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.732494D-02 + MO Center= 3.7D-02, -1.0D+00, -2.2D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.117749 6 Li s 14 -18.369427 1 Li s + 98 -9.679784 6 Li s 105 -3.862041 6 Li pz + 103 -3.822143 6 Li px 69 3.482534 5 Li s + 127 3.372595 7 Li s 73 -3.268881 5 Li s + 131 -3.190150 7 Li s 15 -3.151487 1 Li px + + Vector 51 Occ=0.000000D+00 E= 3.291980D-02 + MO Center= -3.3D-01, -8.0D-01, -3.3D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.876788 6 Li s 131 -4.277921 7 Li s + 73 -3.948465 5 Li s 98 3.218321 6 Li s + 10 -2.474391 1 Li s 14 2.152741 1 Li s + 100 2.010784 6 Li py 43 1.783974 3 H s + 53 1.677212 4 H s 33 1.636581 2 H s + + Vector 52 Occ=0.000000D+00 E= 3.902137D-02 + MO Center= -6.3D-01, -4.6D-01, -6.5D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.750537 5 Li s 131 -31.593552 7 Li s + 17 10.907749 1 Li pz 15 -10.723094 1 Li px + 69 -4.637556 5 Li s 127 4.626278 7 Li s + 134 4.322712 7 Li pz 74 -4.269613 5 Li px + 76 4.280801 5 Li pz 132 -4.214077 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.139421D-02 + MO Center= -5.2D-01, -2.1D+00, -5.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.133496 1 Li s 131 -14.208226 7 Li s + 73 -14.025383 5 Li s 102 -13.160351 6 Li s + 33 4.575484 2 H s 53 4.568124 4 H s + 10 -3.558547 1 Li s 98 -3.532136 6 Li s + 16 3.376748 1 Li py 17 2.901618 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.155304D-02 + MO Center= -2.4D-01, -1.8D+00, -2.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.796324 1 Li s 73 -10.501762 5 Li s + 131 -10.479216 7 Li s 10 -8.156069 1 Li s + 33 -5.889743 2 H s 53 -5.865643 4 H s + 98 4.927369 6 Li s 102 -4.160515 6 Li s + 69 3.880308 5 Li s 127 3.870547 7 Li s + + Vector 55 Occ=0.000000D+00 E= 5.244131D-02 + MO Center= -1.1D+00, -5.6D-01, -1.1D+00, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -9.620347 1 Li s 10 8.900488 1 Li s + 131 7.231169 7 Li s 73 6.949413 5 Li s + 102 -4.952885 6 Li s 127 -4.420827 7 Li s + 69 -4.320348 5 Li s 98 3.347974 6 Li s + 12 3.274553 1 Li py 16 -2.643585 1 Li py + + Vector 56 Occ=0.000000D+00 E= 5.745157D-02 + MO Center= 6.0D-02, -5.3D-01, 3.6D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.476770 5 Li s 131 -11.221566 7 Li s + 33 -4.548567 2 H s 53 4.520158 4 H s + 69 -4.372084 5 Li s 127 4.247168 7 Li s + 17 2.937001 1 Li pz 15 -2.913397 1 Li px + 76 2.477893 5 Li pz 132 -2.420259 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.526773D-02 + MO Center= -6.5D-01, -1.3D+00, -6.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.602813 1 Li s 102 -7.101092 6 Li s + 33 -6.982653 2 H s 53 -6.969216 4 H s + 10 5.516301 1 Li s 11 2.673339 1 Li px + 13 2.598758 1 Li pz 127 2.072181 7 Li s + 69 2.026896 5 Li s 103 1.346689 6 Li px + + Vector 58 Occ=0.000000D+00 E= 7.950826D-02 + MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.042310 6 Li s 14 -7.375612 1 Li s + 150 -5.200101 8 H s 43 5.046676 3 H s + 73 -4.957990 5 Li s 131 -4.539114 7 Li s + 103 -2.716766 6 Li px 42 -2.686437 3 H s + 105 -2.683480 6 Li pz 149 2.677261 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.049565D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.659456 5 Li s 131 -6.685016 7 Li s + 69 -5.584342 5 Li s 127 5.591103 7 Li s + 13 -4.020357 1 Li pz 11 3.908895 1 Li px + 15 -3.340433 1 Li px 17 3.327649 1 Li pz + 130 -1.986813 7 Li pz 70 1.959150 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.246302D-02 + MO Center= 1.9D-01, -7.8D-01, 1.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.406755 1 Li s 98 -6.606077 6 Li s + 10 5.126691 1 Li s 131 -4.772565 7 Li s + 73 -4.655146 5 Li s 53 2.990402 4 H s + 33 2.951298 2 H s 69 -2.944822 5 Li s + 127 -2.837603 7 Li s 99 2.058064 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.120542D-01 + MO Center= -6.4D-01, -6.2D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.766622 7 Li s 73 1.719852 5 Li s + 33 1.171576 2 H s 53 -1.157557 4 H s + 52 0.984583 4 H s 32 -0.972469 2 H s + 13 -0.776624 1 Li pz 11 0.756131 1 Li px + 17 0.656719 1 Li pz 15 -0.651526 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.194177D-01 + MO Center= -2.0D-01, -1.0D+00, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.512882 1 Li s 102 -2.917869 6 Li s + 53 2.573212 4 H s 33 2.487142 2 H s + 69 -1.261688 5 Li s 127 -1.262068 7 Li s + 94 -0.984277 6 Li s 15 0.839579 1 Li px + 17 0.805097 1 Li pz 68 -0.728866 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.271603D-01 + MO Center= -2.9D-02, -1.1D+00, -4.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.886795 2 H s 53 -4.799766 4 H s + 13 -1.442563 1 Li pz 11 1.405867 1 Li px + 32 -0.736973 2 H s 52 0.739588 4 H s + 123 -0.597526 7 Li s 65 0.591858 5 Li s + 124 -0.571944 7 Li px 68 0.559328 5 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.450970D-01 + MO Center= -5.5D-01, -9.2D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.206983 1 Li s 98 -1.693535 6 Li s + 53 1.609004 4 H s 33 1.592140 2 H s + 69 -1.412057 5 Li s 127 -1.399807 7 Li s + 6 -0.838300 1 Li s 14 -0.743663 1 Li s + 99 0.675435 6 Li px 101 0.670568 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.576208D-01 + MO Center= -7.0D-01, -6.3D-01, -6.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.892241 5 Li s 131 -3.841371 7 Li s + 33 -2.904789 2 H s 53 2.870693 4 H s + 17 1.750932 1 Li pz 15 -1.725446 1 Li px + 69 -0.972016 5 Li s 127 0.962632 7 Li s + 85 -0.866987 5 Li dxz 143 0.861644 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.689325D-01 + MO Center= -5.1D-01, -7.3D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.000349 1 Li s 98 -3.762422 6 Li s + 33 2.754693 2 H s 53 2.724039 4 H s + 69 -1.925520 5 Li s 127 -1.928737 7 Li s + 12 1.259755 1 Li py 102 1.164668 6 Li s + 84 1.099576 5 Li dxy 145 1.089866 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.740249D-01 + MO Center= 1.6D-01, -9.4D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.984314 7 Li s 73 0.959245 5 Li s + 116 -0.925670 6 Li dyz 113 0.909667 6 Li dxy + 142 0.861012 7 Li dxy 87 -0.849095 5 Li dyz + 84 -0.643012 5 Li dxy 145 0.641492 7 Li dyz + 13 -0.592840 1 Li pz 11 0.589157 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.992928D-01 + MO Center= -3.5D-02, -8.4D-01, -3.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.798060 6 Li s 10 3.617421 1 Li s + 98 -2.856427 6 Li s 14 -1.973555 1 Li s + 33 1.958493 2 H s 53 1.938395 4 H s + 73 -1.338478 5 Li s 131 -1.306016 7 Li s + 69 -1.211854 5 Li s 127 -1.200293 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.100074D-01 + MO Center= 3.1D-02, -1.3D+00, 3.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.131521 1 Li s 33 3.999437 2 H s + 53 3.965085 4 H s 69 -2.914177 5 Li s + 127 -2.919603 7 Li s 73 -2.418318 5 Li s + 131 -2.390632 7 Li s 98 -1.837052 6 Li s + 10 1.767705 1 Li s 102 -1.717199 6 Li s + + Vector 70 Occ=0.000000D+00 E= 2.207225D-01 + MO Center= 3.1D-01, -1.1D+00, 2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.575583 6 Li s 14 5.151075 1 Li s + 131 -2.826559 7 Li s 73 -2.704865 5 Li s + 53 2.481808 4 H s 33 2.383428 2 H s + 10 -1.748540 1 Li s 69 1.654941 5 Li s + 127 1.614462 7 Li s 101 1.501248 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.230521D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.419138 5 Li s 33 2.356522 2 H s + 131 2.275402 7 Li s 53 -2.261020 4 H s + 15 1.592612 1 Li px 17 -1.587277 1 Li pz + 127 1.205241 7 Li s 69 -1.137224 5 Li s + 84 -0.992677 5 Li dxy 145 0.994725 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.458849D-01 + MO Center= -1.7D-01, -1.2D+00, -1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.393796 2 H s 53 -2.956586 4 H s + 73 -2.296190 5 Li s 131 2.189833 7 Li s + 32 2.105994 2 H s 52 -2.019392 4 H s + 69 1.916980 5 Li s 127 -1.910480 7 Li s + 9 -1.122023 1 Li pz 97 -1.009242 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.464029D-01 + MO Center= -2.4D-01, -1.3D+00, -2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.843485 6 Li s 53 -4.603102 4 H s + 33 -4.326833 2 H s 14 -3.358175 1 Li s + 6 1.878911 1 Li s 99 -1.284849 6 Li px + 102 1.281604 6 Li s 101 -1.222616 6 Li pz + 7 1.054086 1 Li px 131 1.031878 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.611351D-01 + MO Center= -7.8D-01, -1.1D+00, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.264426 1 Li dxx 29 -1.267689 1 Li dzz + 52 -1.187449 4 H s 32 1.144209 2 H s + 127 0.945182 7 Li s 69 -0.923661 5 Li s + 128 0.633500 7 Li px 72 -0.625566 5 Li pz + 146 -0.614504 7 Li dzz 53 0.610308 4 H s + + Vector 75 Occ=0.000000D+00 E= 2.756985D-01 + MO Center= -5.0D-01, -8.4D-01, -5.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.268693 1 Li s 102 -4.644689 6 Li s + 131 -2.292389 7 Li s 73 -2.280502 5 Li s + 10 2.259201 1 Li s 33 -2.055249 2 H s + 53 -2.020609 4 H s 25 1.153373 1 Li dxy + 28 1.147353 1 Li dyz 98 1.109110 6 Li s + + Vector 76 Occ=0.000000D+00 E= 2.865893D-01 + MO Center= 2.2D-01, -9.4D-01, 1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.158915 1 Li s 33 4.438273 2 H s + 53 4.415912 4 H s 73 -4.396748 5 Li s + 131 -4.384870 7 Li s 32 4.128312 2 H s + 94 -4.126836 6 Li s 52 4.072605 4 H s + 10 -3.141193 1 Li s 95 2.729738 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.102095D-01 + MO Center= 6.6D-02, -1.1D+00, 5.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.731180 1 Li s 102 -8.761397 6 Li s + 10 -6.559194 1 Li s 94 3.886167 6 Li s + 98 3.700897 6 Li s 6 -3.631479 1 Li s + 7 -3.194212 1 Li px 9 -3.135605 1 Li pz + 95 -2.968241 6 Li px 97 -2.935500 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.132185D-01 + MO Center= -1.4D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.469153 5 Li s 131 -7.446595 7 Li s + 33 -5.471573 2 H s 53 5.493352 4 H s + 32 -5.107647 2 H s 52 5.122301 4 H s + 65 -3.102358 5 Li s 68 -3.078743 5 Li pz + 123 3.069322 7 Li s 124 3.039074 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.427748D-01 + MO Center= 8.5D-02, -5.0D-01, 8.1D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.455471 6 Li s 73 -3.176955 5 Li s + 131 -3.191905 7 Li s 26 2.934777 1 Li dxz + 65 2.891883 5 Li s 123 2.899218 7 Li s + 10 -2.647351 1 Li s 94 -2.605318 6 Li s + 127 2.203160 7 Li s 69 2.179536 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.548293D-01 + MO Center= 4.1D-02, 1.8D+00, 6.4D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.127336 1 Li s 73 -3.999225 5 Li s + 131 -3.961056 7 Li s 6 -2.816308 1 Li s + 102 -2.712839 6 Li s 10 -1.960642 1 Li s + 127 1.709395 7 Li s 98 1.692851 6 Li s + 69 1.673114 5 Li s 33 -1.621391 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.607488D-01 + MO Center= -5.6D-01, -5.7D-01, -6.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.912801 5 Li s 131 -8.870378 7 Li s + 9 -3.007350 1 Li pz 7 2.931039 1 Li px + 17 2.940869 1 Li pz 15 -2.876783 1 Li px + 65 -2.454026 5 Li s 123 2.382626 7 Li s + 66 2.088088 5 Li px 126 -2.063848 7 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.662423D-01 + MO Center= -3.6D-01, 4.2D-02, -2.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.571108 1 Li s 14 -2.271893 1 Li s + 6 2.130066 1 Li s 98 -1.727007 6 Li s + 123 1.547302 7 Li s 102 1.483632 6 Li s + 65 1.407360 5 Li s 27 -1.216867 1 Li dyy + 33 1.082399 2 H s 53 0.963905 4 H s + + Vector 83 Occ=0.000000D+00 E= 3.687516D-01 + MO Center= -5.9D-01, -8.2D-01, -6.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.086088 7 Li s 73 4.983738 5 Li s + 53 -1.258773 4 H s 17 1.208496 1 Li pz + 33 1.211764 2 H s 15 -1.172938 1 Li px + 9 -1.024175 1 Li pz 7 0.964856 1 Li px + 13 0.966913 1 Li pz 11 -0.957920 1 Li px + + Vector 84 Occ=0.000000D+00 E= 3.820856D-01 + MO Center= -2.4D-01, -8.5D-01, -2.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.954960 1 Li s 102 -4.064174 6 Li s + 73 -3.330103 5 Li s 131 -3.290831 7 Li s + 32 1.667043 2 H s 52 1.653611 4 H s + 98 -1.134599 6 Li s 16 1.109920 1 Li py + 124 -0.981510 7 Li px 68 -0.975264 5 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.842156D-01 + MO Center= 1.3D-01, -9.5D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.995540 7 Li s 73 0.988309 5 Li s + 33 0.905444 2 H s 53 -0.880118 4 H s + 66 -0.561773 5 Li px 126 0.560628 7 Li pz + 31 0.555584 2 H s 51 -0.552917 4 H s + 52 0.534113 4 H s 32 -0.524658 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.920588D-01 + MO Center= -2.9D-01, -1.8D-01, -3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.566697 5 Li s 131 -2.570101 7 Li s + 9 1.484964 1 Li pz 7 -1.470247 1 Li px + 65 -1.321188 5 Li s 123 1.310379 7 Li s + 83 1.271993 5 Li dxx 146 -1.277957 7 Li dzz + 66 -1.182054 5 Li px 126 1.176804 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.941042D-01 + MO Center= -3.8D-01, -1.3D+00, -3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.328513 1 Li s 73 -3.315136 5 Li s + 131 -3.329776 7 Li s 94 -2.573983 6 Li s + 33 -2.197251 2 H s 53 -2.201326 4 H s + 112 1.988584 6 Li dxx 117 1.988448 6 Li dzz + 115 1.819268 6 Li dyy 7 -1.445525 1 Li px + + Vector 88 Occ=0.000000D+00 E= 4.012526D-01 + MO Center= -2.1D-01, -5.3D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.821185 2 H s 53 2.797934 4 H s + 98 -2.002331 6 Li s 26 1.111978 1 Li dxz + 67 0.998882 5 Li py 125 1.002679 7 Li py + 95 0.934115 6 Li px 97 0.918546 6 Li pz + 94 -0.907362 6 Li s 69 -0.877803 5 Li s + + Vector 89 Occ=0.000000D+00 E= 4.070280D-01 + MO Center= 2.1D-01, -9.9D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.536785 1 Li s 102 -4.018200 6 Li s + 96 1.279812 6 Li py 10 -1.195603 1 Li s + 73 -1.175848 5 Li s 131 -1.177433 7 Li s + 6 -1.063610 1 Li s 65 -0.944301 5 Li s + 92 -0.939493 6 Li py 123 -0.935689 7 Li s + + Vector 90 Occ=0.000000D+00 E= 4.203304D-01 + MO Center= -8.3D-01, -9.5D-01, -8.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.928407 1 Li pz 7 2.879161 1 Li px + 33 -2.261094 2 H s 53 2.254350 4 H s + 73 -2.051185 5 Li s 131 2.051999 7 Li s + 146 1.988070 7 Li dzz 83 -1.968012 5 Li dxx + 13 1.815175 1 Li pz 126 -1.813091 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.270368D-01 + MO Center= -7.7D-02, -1.4D+00, -7.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.781486 1 Li s 26 -4.359898 1 Li dxz + 7 -3.281534 1 Li px 9 -3.198595 1 Li pz + 95 -3.123838 6 Li px 97 -3.052168 6 Li pz + 114 2.749405 6 Li dxz 112 2.570187 6 Li dxx + 117 2.516187 6 Li dzz 73 -2.371764 5 Li s + + Vector 92 Occ=0.000000D+00 E= 4.465996D-01 + MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.747200 1 Li s 131 -3.074936 7 Li s + 73 -3.048350 5 Li s 32 -2.633128 2 H s + 52 -2.539560 4 H s 102 -2.389629 6 Li s + 8 -1.896137 1 Li py 6 -1.619989 1 Li s + 26 1.231250 1 Li dxz 68 1.202429 5 Li pz + + Vector 93 Occ=0.000000D+00 E= 4.537028D-01 + MO Center= 1.8D-03, -9.5D-01, -1.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.365650 2 H s 52 -4.271145 4 H s + 9 -3.664974 1 Li pz 7 3.582239 1 Li px + 95 2.443750 6 Li px 97 -2.441263 6 Li pz + 127 -1.872238 7 Li s 69 1.861410 5 Li s + 13 1.656317 1 Li pz 11 -1.624789 1 Li px + + Vector 94 Occ=0.000000D+00 E= 4.614462D-01 + MO Center= -4.6D-01, -1.1D+00, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.818951 4 H s 32 4.631581 2 H s + 98 -1.994589 6 Li s 68 -1.984044 5 Li pz + 124 -1.979249 7 Li px 33 1.948024 2 H s + 53 1.951354 4 H s 102 1.829247 6 Li s + 141 -1.703939 7 Li dxx 88 -1.695155 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.703108D-01 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.960182 7 Li s 73 1.936173 5 Li s + 52 -1.452308 4 H s 9 -1.424879 1 Li pz + 32 1.425619 2 H s 7 1.413099 1 Li px + 127 1.322583 7 Li s 69 -1.296383 5 Li s + 97 -0.697399 6 Li pz 95 0.691183 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.766496D-01 + MO Center= -4.0D-01, -1.7D-01, -3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.720863 1 Li dzz 24 3.691779 1 Li dxx + 6 -2.552433 1 Li s 27 2.163830 1 Li dyy + 10 -2.131401 1 Li s 95 1.805006 6 Li px + 97 1.809663 6 Li pz 9 1.791164 1 Li pz + 7 1.768371 1 Li px 112 -1.671958 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 4.962446D-01 + MO Center= -8.5D-02, -1.3D+00, -7.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.583992 2 H s 52 -4.522048 4 H s + 124 -2.087474 7 Li px 68 2.072631 5 Li pz + 141 -1.822502 7 Li dxx 88 1.806230 5 Li dzz + 53 1.515484 4 H s 33 -1.483835 2 H s + 131 1.411911 7 Li s 73 -1.394532 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.118357D-01 + MO Center= 1.5D-01, 1.5D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.727395 6 Li s 33 -3.052839 2 H s + 53 -3.050765 4 H s 102 -2.491350 6 Li s + 29 -2.338713 1 Li dzz 24 -2.313996 1 Li dxx + 32 1.701841 2 H s 8 -1.689532 1 Li py + 52 1.680541 4 H s 73 1.580643 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.243027D-01 + MO Center= 3.9D-01, 2.7D+00, 4.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.407165 6 Li s 14 -5.580582 1 Li s + 42 -3.535525 3 H s 149 3.301105 8 H s + 43 3.126504 3 H s 150 -3.051616 8 H s + 10 1.371695 1 Li s 103 -1.202037 6 Li px + 105 -1.189308 6 Li pz 52 -1.142056 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.525049D-01 + MO Center= -1.7D-02, -9.1D-02, -2.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.239249 6 Li s 14 -2.717098 1 Li s + 95 2.590922 6 Li px 26 2.566913 1 Li dxz + 97 2.549791 6 Li pz 33 -2.432945 2 H s + 53 -2.431243 4 H s 98 2.339916 6 Li s + 10 -2.204576 1 Li s 65 -1.965962 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.836033D-01 + MO Center= -5.0D-01, -1.3D+00, -5.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.827647 1 Li pz 7 2.784971 1 Li px + 131 2.294607 7 Li s 73 -2.243251 5 Li s + 53 -2.197295 4 H s 33 2.141603 2 H s + 32 -2.076286 2 H s 52 2.085955 4 H s + 65 -2.028972 5 Li s 123 2.033355 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.862969D-01 + MO Center= 2.3D-02, -1.2D+00, 2.2D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.058048 6 Li s 14 3.247051 1 Li s + 73 -2.844343 5 Li s 131 -2.793744 7 Li s + 102 2.746262 6 Li s 33 2.727622 2 H s + 53 2.695174 4 H s 98 -2.564934 6 Li s + 6 2.479017 1 Li s 32 -2.187340 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.163537D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.192958 4 H s 32 3.176640 2 H s + 73 1.304514 5 Li s 131 -1.300845 7 Li s + 69 -1.228294 5 Li s 127 1.231101 7 Li s + 65 1.134704 5 Li s 123 -1.128441 7 Li s + 97 -0.972226 6 Li pz 95 0.938564 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.333073D-01 + MO Center= 1.0D-01, -1.1D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.641582 6 Li s 32 -2.159775 2 H s + 52 -2.108182 4 H s 14 1.624338 1 Li s + 95 -1.214190 6 Li px 123 1.220226 7 Li s + 65 1.187795 5 Li s 97 -1.187491 6 Li pz + 98 -1.188889 6 Li s 124 0.904423 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.800083D-01 + MO Center= -1.7D-01, -1.4D+00, -1.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.699508 2 H s 52 -2.667401 4 H s + 9 -2.349206 1 Li pz 7 2.329077 1 Li px + 24 1.373321 1 Li dxx 29 -1.353876 1 Li dzz + 25 0.926480 1 Li dxy 28 -0.926337 1 Li dyz + 69 0.838923 5 Li s 95 0.836936 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.111079D-01 + MO Center= 3.8D-01, 2.5D+00, 4.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.303504 6 Li s 14 1.208270 1 Li s + 6 -1.079047 1 Li s 9 -0.683676 1 Li pz + 94 0.678939 6 Li s 32 0.658837 2 H s + 148 0.655929 8 H s 98 0.639171 6 Li s + 33 -0.628898 2 H s 41 0.623249 3 H s + + Vector 107 Occ=0.000000D+00 E= 8.125903D-01 + MO Center= 1.0D-01, -1.2D+00, 5.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.514905 4 H s 32 1.470632 2 H s + 65 1.140841 5 Li s 123 -1.119543 7 Li s + 127 -0.808444 7 Li s 69 0.787918 5 Li s + 7 0.743132 1 Li px 9 -0.709942 1 Li pz + 37 -0.655309 2 H px 59 0.655988 4 H pz + + Vector 108 Occ=0.000000D+00 E= 8.311917D-01 + MO Center= 1.8D-01, 8.6D-01, 1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.806559 4 H s 32 1.782772 2 H s + 6 -1.427623 1 Li s 33 -1.261407 2 H s + 53 -1.267120 4 H s 65 -0.933736 5 Li s + 123 -0.896295 7 Li s 27 0.685842 1 Li dyy + 98 0.656113 6 Li s 102 -0.619565 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.370094D-01 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850187 3 H px 49 -0.848224 3 H pz + 154 -0.841082 8 H px 156 0.838469 8 H pz + 131 -0.669302 7 Li s 73 0.660380 5 Li s + 69 -0.239633 5 Li s 127 0.230613 7 Li s + 15 -0.150715 1 Li px 17 0.150599 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.479916D-01 + MO Center= 4.1D-01, 2.5D+00, 4.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.163639 6 Li s 52 1.305743 4 H s + 32 1.274625 2 H s 102 -1.226946 6 Li s + 14 1.202984 1 Li s 10 -1.065392 1 Li s + 48 -1.060791 3 H py 155 1.053895 8 H py + 53 -0.960775 4 H s 33 -0.955885 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.823925D-01 + MO Center= 2.6D-03, -1.1D+00, -2.8D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.523953 6 Li s 33 1.252560 2 H s + 53 1.236775 4 H s 65 -1.222994 5 Li s + 123 -1.208664 7 Li s 115 -0.961650 6 Li dyy + 32 -0.664971 2 H s 59 -0.649919 4 H pz + 37 -0.644018 2 H px 127 -0.636113 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.121204D+00 + MO Center= -7.6D-01, -4.3D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.066304 7 Li dyz 78 1.030634 5 Li dxy + 79 0.750905 5 Li dxz 137 -0.737709 7 Li dxz + 145 0.503665 7 Li dyz 84 -0.483300 5 Li dxy + 85 -0.411275 5 Li dxz 143 0.405216 7 Li dxz + 13 -0.325171 1 Li pz 11 0.323086 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127384D+00 + MO Center= -6.8D-01, -4.9D-01, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.420720 1 Li s 6 3.246084 1 Li s + 73 1.355988 5 Li s 78 1.360736 5 Li dxy + 131 1.346751 7 Li s 139 1.338544 7 Li dyz + 27 -1.009624 1 Li dyy 84 -0.808638 5 Li dxy + 145 -0.799218 7 Li dyz 24 -0.617460 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.133266D+00 + MO Center= -7.2D-01, -4.6D-01, -6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.802077 7 Li dxz 79 0.759028 5 Li dxz + 77 0.621513 5 Li dxx 140 -0.618228 7 Li dzz + 143 0.395980 7 Li dxz 138 0.384157 7 Li dyy + 80 -0.377395 5 Li dyy 85 -0.371940 5 Li dxz + 33 0.352894 2 H s 53 -0.339131 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.144358D+00 + MO Center= -7.4D-02, -8.0D-01, -1.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.347520 1 Li s 10 1.305558 1 Li s + 98 -1.053823 6 Li s 14 -0.870536 1 Li s + 107 -0.814234 6 Li dxy 110 -0.800469 6 Li dyz + 79 -0.732734 5 Li dxz 137 -0.734110 7 Li dxz + 32 -0.614668 2 H s 52 -0.614060 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.150564D+00 + MO Center= 4.6D-01, -1.2D+00, 4.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.903860 1 Li s 94 -2.388899 6 Li s + 98 -2.050373 6 Li s 10 1.944076 1 Li s + 102 1.737646 6 Li s 123 -1.716058 7 Li s + 65 -1.628111 5 Li s 33 1.465137 2 H s + 27 -1.379520 1 Li dyy 53 1.376549 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.154345D+00 + MO Center= -7.7D-02, -8.4D-01, -1.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.982618 1 Li s 65 -1.984232 5 Li s + 123 -1.946729 7 Li s 10 1.830253 1 Li s + 94 -1.421373 6 Li s 98 -1.319591 6 Li s + 27 -1.177063 1 Li dyy 24 -1.056633 1 Li dxx + 29 -1.051479 1 Li dzz 86 0.886673 5 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.155547D+00 + MO Center= 2.4D-01, -9.3D-01, 1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.289067 6 Li s 10 1.585539 1 Li s + 53 -1.536758 4 H s 33 -1.447746 2 H s + 115 -1.411754 6 Li dyy 6 1.324528 1 Li s + 14 -1.308585 1 Li s 131 1.091647 7 Li s + 73 1.040974 5 Li s 98 1.022166 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.157188D+00 + MO Center= -1.3D-01, -7.8D-01, -5.9D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.177362 5 Li s 123 -2.107426 7 Li s + 33 1.813717 2 H s 53 -1.789875 4 H s + 52 -1.066388 4 H s 32 1.026648 2 H s + 73 -1.024913 5 Li s 131 0.963809 7 Li s + 81 0.826307 5 Li dyz 136 -0.823312 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.171810D+00 + MO Center= 3.2D-01, -1.0D+00, 3.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.790220 2 H s 53 -1.776925 4 H s + 32 1.437280 2 H s 52 -1.421522 4 H s + 110 -1.048929 6 Li dyz 107 1.042001 6 Li dxy + 65 -0.866242 5 Li s 123 0.837305 7 Li s + 97 -0.756973 6 Li pz 95 0.736836 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.174545D+00 + MO Center= 3.3D-01, -1.0D+00, 3.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.775327 7 Li s 14 1.751632 1 Li s + 65 -1.721320 5 Li s 108 -1.544836 6 Li dxz + 53 1.421518 4 H s 33 1.396370 2 H s + 114 1.315086 6 Li dxz 98 -1.010009 6 Li s + 6 -0.980628 1 Li s 102 -0.747597 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174971D+00 + MO Center= 7.3D-02, -8.7D-01, 9.5D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.400487 7 Li s 131 1.397458 7 Li s + 65 1.389552 5 Li s 73 -1.391582 5 Li s + 127 -1.049769 7 Li s 69 1.038391 5 Li s + 110 -0.917636 6 Li dyz 107 0.898878 6 Li dxy + 144 0.662820 7 Li dyy 86 -0.651169 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.187073D+00 + MO Center= -7.0D-01, -4.9D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.132895 5 Li s 123 -2.126792 7 Li s + 73 -1.527803 5 Li s 131 1.522351 7 Li s + 69 0.932991 5 Li s 127 -0.929526 7 Li s + 32 0.844397 2 H s 52 -0.841598 4 H s + 81 0.768694 5 Li dyz 136 -0.755111 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.202434D+00 + MO Center= -5.0D-01, -6.7D-01, -5.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.831461 6 Li s 10 1.794384 1 Li s + 33 -1.463140 2 H s 53 -1.458904 4 H s + 14 -1.000154 1 Li s 95 -0.793919 6 Li px + 97 -0.777873 6 Li pz 73 0.745280 5 Li s + 131 0.741511 7 Li s 136 0.703150 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.217540D+00 + MO Center= -7.8D-01, -1.5D+00, -7.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.910204 6 Li s 65 -2.543411 5 Li s + 123 -2.506897 7 Li s 115 -1.745999 6 Li dyy + 112 -1.684006 6 Li dxx 117 -1.691666 6 Li dzz + 26 -1.447269 1 Li dxz 6 -1.371082 1 Li s + 20 1.234074 1 Li dxz 10 -1.158956 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.251921D+00 + MO Center= -9.1D-01, -1.5D+00, -9.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.558652 6 Li s 10 1.539039 1 Li s + 19 -1.380939 1 Li dxy 22 -1.358531 1 Li dyz + 32 0.897969 2 H s 52 0.897793 4 H s + 25 0.851360 1 Li dxy 28 0.837751 1 Li dyz + 65 -0.809913 5 Li s 123 -0.801276 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.281157D+00 + MO Center= -9.1D-01, -1.5D+00, -9.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.080197 5 Li s 123 -2.072074 7 Li s + 32 -1.333757 2 H s 52 1.339907 4 H s + 9 1.293554 1 Li pz 7 -1.265134 1 Li px + 28 1.187458 1 Li dyz 25 -1.169171 1 Li dxy + 73 -1.102690 5 Li s 131 1.103690 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.293672D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.491670 6 Li s 65 -2.906909 5 Li s + 123 -2.820306 7 Li s 14 -2.212253 1 Li s + 20 1.326099 1 Li dxz 26 -1.262522 1 Li dxz + 115 -1.095134 6 Li dyy 88 1.055995 5 Li dzz + 112 -1.037843 6 Li dxx 117 -1.037250 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.314757D+00 + MO Center= -8.7D-01, -1.4D+00, -8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.314570 5 Li s 123 -3.322770 7 Li s + 131 1.283867 7 Li s 73 -1.269608 5 Li s + 28 1.192731 1 Li dyz 25 -1.180763 1 Li dxy + 22 -1.086916 1 Li dyz 19 1.076621 1 Li dxy + 9 0.937186 1 Li pz 7 -0.925877 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.329485D+00 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.484263 3 H s 148 -6.481828 8 H s + 47 2.836752 3 H px 49 2.835134 3 H pz + 154 2.836765 8 H px 156 2.835275 8 H pz + 102 -1.806975 6 Li s 14 1.338017 1 Li s + 149 -1.072629 8 H s 42 1.061600 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.383493D+00 + MO Center= -1.9D-01, -1.0D+00, -2.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.159576 5 Li s 123 2.126562 7 Li s + 26 -1.086829 1 Li dxz 83 -0.957976 5 Li dxx + 146 -0.943943 7 Li dzz 86 -0.878242 5 Li dyy + 144 -0.865587 7 Li dyy 20 0.853084 1 Li dxz + 82 -0.841028 5 Li dzz 135 -0.827845 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.431418D+00 + MO Center= 3.5D-02, -1.1D+00, 5.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -6.200943 7 Li s 65 6.161604 5 Li s + 146 2.365329 7 Li dzz 83 -2.349104 5 Li dxx + 144 2.206961 7 Li dyy 86 -2.195114 5 Li dyy + 88 -2.100572 5 Li dzz 141 2.107958 7 Li dxx + 135 1.458361 7 Li dxx 82 -1.449757 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.483274D+00 + MO Center= -3.3D-01, -9.5D-01, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.344625 7 Li s 65 11.285033 5 Li s + 94 10.835768 6 Li s 6 10.367265 1 Li s + 88 -4.007742 5 Li dzz 141 -4.022792 7 Li dxx + 112 -3.850634 6 Li dxx 117 -3.853163 6 Li dzz + 144 -3.802584 7 Li dyy 146 -3.796642 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.507241D+00 + MO Center= -6.4D-01, -5.0D-01, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.123928 7 Li s 65 14.021797 5 Li s + 141 4.848875 7 Li dxx 88 -4.816314 5 Li dzz + 146 4.665771 7 Li dzz 83 -4.628581 5 Li dxx + 144 4.580436 7 Li dyy 86 -4.551873 5 Li dyy + 140 2.484273 7 Li dzz 77 -2.470299 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.532958D+00 + MO Center= 5.2D-01, -1.1D+00, 4.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.841843 6 Li s 65 -8.659361 5 Li s + 123 -8.476376 7 Li s 112 -6.696383 6 Li dxx + 117 -6.683011 6 Li dzz 115 -6.075761 6 Li dyy + 109 -3.495350 6 Li dyy 90 -3.304936 6 Li s + 88 3.065628 5 Li dzz 106 -2.993239 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.605163D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.913790 1 Li s 24 -7.489048 1 Li dxx + 29 -7.497962 1 Li dzz 27 -6.775231 1 Li dyy + 65 -6.271350 5 Li s 123 -6.233153 7 Li s + 94 -4.823854 6 Li s 21 -3.767973 1 Li dyy + 2 -3.652832 1 Li s 18 -3.382407 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241527D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.552975 1 Li s 148 1.482792 8 H s + 41 1.397757 3 H s 102 -1.390840 6 Li s + 131 -1.202558 7 Li s 73 -1.195050 5 Li s + 147 -1.135764 8 H s 40 -1.106011 3 H s + 42 -1.069920 3 H s 149 -1.067294 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359598D+00 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.691675 3 H s 148 -3.673806 8 H s + 102 3.536275 6 Li s 42 -2.057827 3 H s + 149 2.041347 8 H s 14 -1.958050 1 Li s + 150 -1.585194 8 H s 43 1.569379 3 H s + 40 -1.101019 3 H s 147 1.087342 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.376917D+00 + MO Center= 1.2D-01, -1.3D+00, 9.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.157034 2 H s 52 3.170664 4 H s + 51 -2.008566 4 H s 31 -1.997663 2 H s + 53 -1.574597 4 H s 33 -1.563597 2 H s + 98 1.186326 6 Li s 50 1.164466 4 H s + 30 1.158079 2 H s 102 -0.696255 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.401564D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.433512 2 H s 52 -3.407260 4 H s + 31 -2.029891 2 H s 51 2.017639 4 H s + 30 1.171400 2 H s 50 -1.164580 4 H s + 33 -1.092697 2 H s 53 1.095385 4 H s + 95 0.752579 6 Li px 97 -0.755158 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.221666D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.559546 3 H s 148 0.559264 8 H s + 44 0.521430 3 H px 46 0.521093 3 H pz + 151 -0.520322 8 H px 153 -0.520081 8 H pz + 47 -0.388270 3 H px 49 -0.388046 3 H pz + 154 0.387367 8 H px 156 0.387171 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.538064D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596372 8 H px 153 -0.596391 8 H pz + 44 0.586410 3 H px 46 -0.586593 3 H pz + 127 -0.357023 7 Li s 69 0.350309 5 Li s + 154 -0.289672 8 H px 156 0.289621 8 H pz + 47 -0.285970 3 H px 49 0.286100 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562633D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.974875 6 Li s 45 -0.841870 3 H py + 152 -0.835170 8 H py 33 -0.588869 2 H s + 53 -0.590299 4 H s 94 0.450302 6 Li s + 48 0.421416 3 H py 155 0.418633 8 H py + 14 -0.357451 1 Li s 123 0.349809 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.721345D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.881289 2 H s 52 -0.881191 4 H s + 35 -0.845621 2 H py 55 0.843863 4 H py + 38 0.553244 2 H py 58 -0.552004 4 H py + 97 -0.301605 6 Li pz 95 0.296495 6 Li px + 68 0.288954 5 Li pz 124 -0.287402 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.745943D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.859863 2 H py 55 -0.858904 4 H py + 32 0.782947 2 H s 52 0.776604 4 H s + 38 0.577979 2 H py 58 0.577223 4 H py + 95 0.422073 6 Li px 97 0.414025 6 Li pz + 94 -0.404355 6 Li s 68 -0.386292 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.827452D+00 + MO Center= 1.3D-01, -9.3D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.422440 1 Li s 54 -0.834787 4 H px + 14 -0.817725 1 Li s 36 -0.811796 2 H pz + 10 -0.655058 1 Li s 52 -0.640636 4 H s + 57 0.632157 4 H px 32 -0.613555 2 H s + 39 0.614677 2 H pz 7 0.543812 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.832570D+00 + MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647346 3 H px 46 -0.646959 3 H pz + 151 -0.637114 8 H px 153 0.636790 8 H pz + 47 -0.469953 3 H px 49 0.469673 3 H pz + 154 0.463621 8 H px 156 -0.463391 8 H pz + 131 0.218928 7 Li s 73 -0.215564 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.838285D+00 + MO Center= 5.3D-01, 3.2D+00, 5.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.870602 8 H py 45 0.866092 3 H py + 155 0.638428 8 H py 48 -0.634992 3 H py + 6 -0.606274 1 Li s 98 0.520893 6 Li s + 14 0.436951 1 Li s 52 0.284570 4 H s + 102 -0.276970 6 Li s 32 0.269724 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.844307D+00 + MO Center= 8.5D-02, -1.3D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.064825 2 H s 52 -1.050896 4 H s + 36 0.908655 2 H pz 9 -0.886734 1 Li pz + 54 -0.887955 4 H px 7 0.857779 1 Li px + 39 -0.705201 2 H pz 57 0.689074 4 H px + 13 0.442221 1 Li pz 11 -0.428513 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.966658D+00 + MO Center= 2.3D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.323579 6 Li s 65 -0.897611 5 Li s + 56 0.851215 4 H pz 123 -0.838556 7 Li s + 34 0.797574 2 H px 59 -0.753351 4 H pz + 37 -0.705799 2 H px 115 -0.655436 6 Li dyy + 14 0.591234 1 Li s 112 -0.478106 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.973348D+00 + MO Center= 3.4D-02, -1.3D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.168165 7 Li s 65 1.112715 5 Li s + 34 0.916473 2 H px 56 -0.867318 4 H pz + 37 -0.813335 2 H px 59 0.769202 4 H pz + 73 -0.391160 5 Li s 131 0.385618 7 Li s + 144 0.291989 7 Li dyy 146 0.282200 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.304123D+00 + MO Center= -2.4D-01, -8.8D-01, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.781036 5 Li s 94 2.784879 6 Li s + 123 2.786670 7 Li s 6 -1.725617 1 Li s + 60 -0.869482 5 Li s 118 -0.871317 7 Li s + 89 -0.866086 6 Li s 115 -0.716721 6 Li dyy + 83 -0.706697 5 Li dxx 146 -0.707703 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.338180D+00 + MO Center= -7.1D-01, -4.4D-01, -7.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.384384 5 Li s 123 -3.377884 7 Li s + 73 1.154970 5 Li s 131 -1.150666 7 Li s + 60 -1.139261 5 Li s 118 1.136328 7 Li s + 61 0.885255 5 Li s 86 -0.881734 5 Li dyy + 88 -0.878744 5 Li dzz 119 -0.882646 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.383922D+00 + MO Center= -7.3D-02, -1.1D+00, -7.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.135041 6 Li s 6 -1.917862 1 Li s + 65 -1.834936 5 Li s 123 -1.836527 7 Li s + 102 1.074803 6 Li s 14 -1.009236 1 Li s + 89 -0.987692 6 Li s 90 0.879074 6 Li s + 60 0.738032 5 Li s 118 0.738832 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.416052D+00 + MO Center= -3.2D-01, -1.6D+00, -3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.884440 1 Li s 94 2.393617 6 Li s + 1 -1.317341 1 Li s 14 1.310819 1 Li s + 2 1.031883 1 Li s 24 -1.008489 1 Li dxx + 27 -1.010069 1 Li dyy 29 -1.007963 1 Li dzz + 18 -0.892515 1 Li dxx 23 -0.892510 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.020170D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640135 3 H s 148 -1.640516 8 H s + 102 -1.161571 6 Li s 47 0.940881 3 H px + 49 0.940354 3 H pz 154 0.941108 8 H px + 156 0.940572 8 H pz 44 -0.825237 3 H px + 46 -0.824771 3 H pz 151 -0.825614 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781543D+00 + MO Center= -2.8D+00, -4.3D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586859 7 Li s 119 0.437449 7 Li s + 123 0.075588 7 Li s 131 -0.041213 7 Li s + 73 0.038113 5 Li s 141 -0.034175 7 Li dxx + 146 -0.033458 7 Li dzz 144 -0.032209 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781310D+00 + MO Center= 1.3D+00, -4.1D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586856 5 Li s 61 0.437451 5 Li s + 65 0.075464 5 Li s 73 -0.041478 5 Li s + 131 0.038422 7 Li s 88 -0.034217 5 Li dzz + 83 -0.033381 5 Li dxx 86 -0.032216 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773822D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587260 6 Li s 90 0.435479 6 Li s + 94 0.084743 6 Li s 112 -0.040303 6 Li dxx + 117 -0.040229 6 Li dzz 115 -0.035689 6 Li dyy + 102 -0.030215 6 Li s 73 0.025577 5 Li s + 131 0.025589 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.749207D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587222 1 Li s 2 0.433653 1 Li s + 6 0.096847 1 Li s 14 -0.063814 1 Li s + 24 -0.045980 1 Li dxx 29 -0.046064 1 Li dzz + 10 0.041627 1 Li s 27 -0.041197 1 Li dyy + + Vector 5 Occ=1.000000D+00 E=-3.531048D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246685 3 H s 148 0.246127 8 H s + 42 0.190986 3 H s 149 0.189280 8 H s + 40 0.182053 3 H s 147 0.181944 8 H s + 14 -0.111750 1 Li s 131 0.040791 7 Li s + 10 -0.040532 1 Li s 73 0.040399 5 Li s + + Vector 6 Occ=1.000000D+00 E=-2.872385D-01 + MO Center= 7.1D-02, -1.3D+00, 7.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.292849 2 H s 52 0.290045 4 H s + 94 0.192055 6 Li s 6 0.180298 1 Li s + 31 0.168989 2 H s 51 0.167622 4 H s + 30 0.115478 2 H s 123 0.115770 7 Li s + 50 0.114587 4 H s 65 0.115027 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.590599D-01 + MO Center= 8.2D-02, -1.3D+00, 5.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.322077 2 H s 52 -0.323669 4 H s + 51 -0.189485 4 H s 31 0.188307 2 H s + 65 -0.159810 5 Li s 123 0.158611 7 Li s + 50 -0.125148 4 H s 30 0.124332 2 H s + 61 0.059978 5 Li s 119 -0.059449 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593252D-01 + MO Center= -1.2D+00, -5.2D-02, -1.0D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.431434 7 Li s 65 0.419794 5 Li s + 127 0.413984 7 Li s 69 0.403759 5 Li s + 102 -0.272532 6 Li s 14 0.265793 1 Li s + 98 -0.201752 6 Li s 124 -0.178694 7 Li px + 68 -0.173670 5 Li pz 33 -0.143767 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.553993D-01 + MO Center= -9.2D-01, 4.0D-02, -1.0D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.508029 5 Li s 131 -0.507885 7 Li s + 65 0.431958 5 Li s 123 -0.421659 7 Li s + 69 0.400111 5 Li s 127 -0.389992 7 Li s + 53 -0.207032 4 H s 33 0.203647 2 H s + 68 -0.201825 5 Li pz 124 0.197026 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.458796D-01 + MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.683097 6 Li s 102 0.354908 6 Li s + 94 0.318026 6 Li s 6 -0.165627 1 Li s + 33 -0.163959 2 H s 53 -0.163592 4 H s + 95 0.155670 6 Li px 97 0.153563 6 Li pz + 99 0.137590 6 Li px 101 0.136862 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.285410D-01 + MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.240558 1 Li s 10 0.671072 1 Li s + 102 -0.432506 6 Li s 73 -0.364155 5 Li s + 131 -0.360965 7 Li s 53 -0.316661 4 H s + 33 -0.315053 2 H s 98 0.220734 6 Li s + 6 0.209779 1 Li s 12 -0.138339 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.155740D-01 + MO Center= -5.3D-01, -7.2D-01, -5.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.436188 1 Li s 70 0.254682 5 Li px + 130 0.255170 7 Li pz 100 -0.208872 6 Li py + 129 -0.171715 7 Li py 71 -0.169742 5 Li py + 99 -0.165279 6 Li px 101 -0.162652 6 Li pz + 6 -0.158522 1 Li s 126 0.146326 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.071933D-01 + MO Center= -1.1D-01, -4.8D-01, -1.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.669140 5 Li s 131 -1.668951 7 Li s + 17 0.604480 1 Li pz 33 0.598746 2 H s + 53 -0.597683 4 H s 15 -0.594397 1 Li px + 101 -0.336249 6 Li pz 99 0.330144 6 Li px + 128 -0.287333 7 Li px 72 0.283654 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.984308D-02 + MO Center= -2.4D-01, -1.3D+00, -2.3D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.445101 7 Li py 71 0.442613 5 Li py + 53 0.359637 4 H s 33 -0.357575 2 H s + 101 0.315430 6 Li pz 99 -0.312263 6 Li px + 70 -0.227457 5 Li px 130 0.226148 7 Li pz + 73 -0.200463 5 Li s 131 0.198530 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.664961D-02 + MO Center= 6.5D-01, -4.7D-01, 6.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.144913 6 Li s 14 -1.503660 1 Li s + 43 -0.847826 3 H s 100 0.761009 6 Li py + 150 0.749471 8 H s 103 -0.348651 6 Li px + 105 -0.341435 6 Li pz 104 0.309764 6 Li py + 15 -0.276368 1 Li px 17 -0.264629 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.782624D-02 + MO Center= -1.5D-01, -3.6D-01, -1.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.768833 6 Li s 14 -1.440702 1 Li s + 33 -0.647894 2 H s 53 -0.648957 4 H s + 12 -0.568817 1 Li py 72 0.475691 5 Li pz + 128 0.474136 7 Li px 69 0.427171 5 Li s + 103 -0.420522 6 Li px 127 0.421468 7 Li s + + Vector 17 Occ=0.000000D+00 E=-7.463394D-02 + MO Center= 4.7D-01, -1.1D+00, 4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.121529 2 H s 53 -1.122713 4 H s + 131 -1.066458 7 Li s 73 1.044385 5 Li s + 101 -0.874883 6 Li pz 99 0.859688 6 Li px + 130 0.486749 7 Li pz 70 -0.483720 5 Li px + 134 0.371754 7 Li pz 74 -0.365557 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.343160D-02 + MO Center= 3.5D-01, -6.7D-01, 3.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.297931 6 Li s 73 -2.073443 5 Li s + 131 -2.056458 7 Li s 150 1.220394 8 H s + 43 -1.050907 3 H s 10 1.001977 1 Li s + 127 -0.911248 7 Li s 69 -0.905473 5 Li s + 104 0.679868 6 Li py 72 -0.624259 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.873837D-02 + MO Center= 1.1D+00, 1.2D+00, 1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.029862 1 Li s 102 -5.895405 6 Li s + 73 -2.589617 5 Li s 131 -2.599598 7 Li s + 103 0.884044 6 Li px 105 0.877037 6 Li pz + 10 0.849486 1 Li s 150 -0.833097 8 H s + 98 0.744929 6 Li s 15 0.736174 1 Li px + + Vector 20 Occ=0.000000D+00 E=-6.550314D-02 + MO Center= -1.9D-01, 1.0D+00, -2.1D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.125700 6 Li s 73 -5.452976 5 Li s + 131 -5.430245 7 Li s 14 2.634655 1 Li s + 43 -1.722921 3 H s 98 1.450361 6 Li s + 150 1.299874 8 H s 76 -1.129732 5 Li pz + 103 -1.132907 6 Li px 105 -1.132835 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.272745D-02 + MO Center= -7.2D-01, -3.1D+00, -7.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.030374 1 Li s 102 -2.574582 6 Li s + 10 -1.257400 1 Li s 15 1.209765 1 Li px + 17 1.180601 1 Li pz 33 -1.171904 2 H s + 53 -1.169816 4 H s 98 0.673974 6 Li s + 11 0.561130 1 Li px 13 0.548138 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.055529D-02 + MO Center= 3.3D-01, 1.9D-01, 3.8D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.319356 7 Li s 73 3.176790 5 Li s + 103 -1.294855 6 Li px 132 -1.298635 7 Li px + 105 1.275266 6 Li pz 76 1.266916 5 Li pz + 99 -0.961082 6 Li px 101 0.965386 6 Li pz + 128 -0.768335 7 Li px 72 0.753626 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.280566D-02 + MO Center= -1.3D+00, -1.8D-01, -1.3D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.415598 6 Li s 14 2.706235 1 Li s + 73 -2.719417 5 Li s 131 -2.718599 7 Li s + 98 1.610470 6 Li s 134 1.046142 7 Li pz + 74 1.039358 5 Li px 15 -0.933136 1 Li px + 17 -0.935831 1 Li pz 16 0.883162 1 Li py + + Vector 24 Occ=0.000000D+00 E=-5.164627D-02 + MO Center= 2.8D+00, -1.0D+00, 2.8D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.428004 1 Li s 102 -12.234294 6 Li s + 10 3.509930 1 Li s 103 2.794323 6 Li px + 98 -2.763039 6 Li s 105 2.758334 6 Li pz + 15 1.886197 1 Li px 17 1.837514 1 Li pz + 150 -1.469827 8 H s 73 -1.461751 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.013778D-02 + MO Center= -1.7D+00, 6.6D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.901997 5 Li pz 132 -0.897853 7 Li px + 72 0.777703 5 Li pz 128 -0.774734 7 Li px + 69 0.725015 5 Li s 127 -0.718695 7 Li s + 53 -0.618444 4 H s 17 -0.613326 1 Li pz + 33 0.598997 2 H s 15 0.578779 1 Li px + + Vector 26 Occ=0.000000D+00 E=-4.655238D-02 + MO Center= -2.1D+00, -1.7D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.363628 1 Li s 102 -7.973628 6 Li s + 10 3.114627 1 Li s 15 1.879322 1 Li px + 17 1.818152 1 Li pz 73 -1.734761 5 Li s + 131 -1.669365 7 Li s 16 1.271039 1 Li py + 11 1.014690 1 Li px 13 1.000649 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.544867D-02 + MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.668601 5 Li s 131 -4.674266 7 Li s + 17 3.147184 1 Li pz 15 -3.083023 1 Li px + 105 -0.819409 6 Li pz 103 0.802938 6 Li px + 134 0.560537 7 Li pz 74 -0.546198 5 Li px + 76 0.479950 5 Li pz 132 -0.477617 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.160142D-02 + MO Center= 6.3D-01, -1.5D+00, 5.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.532318 1 Li pz 15 2.442802 1 Li px + 103 -1.395084 6 Li px 105 1.349717 6 Li pz + 133 -1.214421 7 Li py 75 1.197164 5 Li py + 132 -0.924899 7 Li px 76 0.915140 5 Li pz + 73 -0.864553 5 Li s 131 0.755832 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.865476D-02 + MO Center= 2.2D-01, -1.3D+00, 1.9D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.828013 1 Li s 131 -6.848943 7 Li s + 73 -6.763237 5 Li s 16 3.871905 1 Li py + 102 -3.745158 6 Li s 104 1.635970 6 Li py + 17 1.413532 1 Li pz 15 1.351263 1 Li px + 75 -1.249247 5 Li py 133 -1.228163 7 Li py + + Vector 30 Occ=0.000000D+00 E=-3.768101D-02 + MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.490442 1 Li s 73 -10.189960 5 Li s + 131 -10.138047 7 Li s 102 6.311943 6 Li s + 16 4.093594 1 Li py 76 -2.372418 5 Li pz + 132 -2.357235 7 Li px 15 1.191653 1 Li px + 17 1.162782 1 Li pz 103 -1.121644 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.073308D-02 + MO Center= -2.0D-01, -2.3D+00, -1.9D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 41.488105 5 Li s 131 -41.054790 7 Li s + 17 16.004551 1 Li pz 15 -15.923441 1 Li px + 134 5.615222 7 Li pz 74 -5.551661 5 Li px + 75 -5.305376 5 Li py 133 5.230415 7 Li py + 76 4.814179 5 Li pz 132 -4.629216 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.056025D-02 + MO Center= 1.5D-01, -1.3D+00, 1.6D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.022747 1 Li s 131 -16.789872 7 Li s + 73 -15.310533 5 Li s 132 -4.631665 7 Li px + 76 -4.473600 5 Li pz 17 4.123943 1 Li pz + 15 3.610518 1 Li px 104 2.934484 6 Li py + 10 2.337167 1 Li s 98 -1.705597 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.687793D-02 + MO Center= -9.4D-01, -9.0D-01, -8.9D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.361528 1 Li s 73 -23.817182 5 Li s + 131 -23.828231 7 Li s 16 5.508290 1 Li py + 134 5.398043 7 Li pz 74 5.306225 5 Li px + 102 -3.717808 6 Li s 76 -3.009673 5 Li pz + 132 -2.933781 7 Li px 75 2.324773 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.591452D-02 + MO Center= 1.3D-01, -6.1D-01, 1.1D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.284464 5 Li s 105 -3.995650 6 Li pz + 131 -3.922378 7 Li s 15 -3.887678 1 Li px + 17 3.892306 1 Li pz 103 3.891024 6 Li px + 74 -3.514232 5 Li px 134 3.445852 7 Li pz + 69 1.039699 5 Li s 127 -1.015876 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.296114D-02 + MO Center= 1.0D+00, -1.1D+00, 1.0D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -48.249149 6 Li s 14 44.738093 1 Li s + 103 8.880430 6 Li px 105 8.710636 6 Li pz + 17 7.730503 1 Li pz 15 7.684247 1 Li px + 73 1.900682 5 Li s 150 1.804208 8 H s + 131 1.687332 7 Li s 43 -1.491285 3 H s + + Vector 36 Occ=0.000000D+00 E=-2.167738D-02 + MO Center= -1.6D+00, 1.7D-01, -1.6D+00, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.865644 5 Li s 131 -17.439063 7 Li s + 76 5.177788 5 Li pz 132 -5.085877 7 Li px + 17 2.604904 1 Li pz 105 2.592104 6 Li pz + 33 -2.549426 2 H s 53 2.536081 4 H s + 15 -2.516692 1 Li px 103 -2.448983 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.061668D-02 + MO Center= -3.6D-02, -5.9D-01, -3.6D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.705374 1 Li s 14 8.294113 1 Li s + 73 -8.202259 5 Li s 102 8.120440 6 Li s + 131 -8.065925 7 Li s 69 -4.311553 5 Li s + 127 -4.325607 7 Li s 12 2.601252 1 Li py + 98 -2.070647 6 Li s 130 1.979249 7 Li pz + + Vector 38 Occ=0.000000D+00 E=-1.834671D-02 + MO Center= -3.3D-01, -6.7D-01, -3.6D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.453929 1 Li s 102 -18.913235 6 Li s + 98 -7.393564 6 Li s 131 -5.048915 7 Li s + 73 -4.500527 5 Li s 17 4.031303 1 Li pz + 15 3.905199 1 Li px 33 3.686290 2 H s + 53 3.679677 4 H s 16 3.034829 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.531288D-02 + MO Center= -4.6D-01, 9.7D-01, -4.3D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.645813 5 Li s 131 -24.877910 7 Li s + 15 -11.279184 1 Li px 17 11.306486 1 Li pz + 69 -5.686894 5 Li s 127 5.703188 7 Li s + 134 4.418676 7 Li pz 74 -4.394052 5 Li px + 11 4.060666 1 Li px 75 -3.927540 5 Li py + + Vector 40 Occ=0.000000D+00 E=-1.462757D-02 + MO Center= -1.7D+00, -3.4D-01, -1.7D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.516933 6 Li s 131 -10.535376 7 Li s + 73 -8.699371 5 Li s 10 -7.672014 1 Li s + 98 3.822636 6 Li s 14 3.000743 1 Li s + 103 -2.982662 6 Li px 105 -2.963233 6 Li pz + 13 -2.917641 1 Li pz 132 -2.870314 7 Li px + + Vector 41 Occ=0.000000D+00 E=-1.205871D-02 + MO Center= 3.0D-01, 1.1D+00, 3.1D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.520924 1 Li s 73 -18.822291 5 Li s + 131 -18.540044 7 Li s 16 6.798542 1 Li py + 102 -5.549402 6 Li s 74 4.434505 5 Li px + 134 4.429667 7 Li pz 98 -3.999550 6 Li s + 76 -2.777174 5 Li pz 10 2.737137 1 Li s + + Vector 42 Occ=0.000000D+00 E= 1.062731D-03 + MO Center= 1.9D-01, -1.5D+00, 1.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.122210 6 Li s 73 -7.532530 5 Li s + 131 -7.277725 7 Li s 10 5.344879 1 Li s + 69 -5.305616 5 Li s 127 -5.291875 7 Li s + 98 -5.081792 6 Li s 14 3.447999 1 Li s + 33 2.860815 2 H s 53 2.842965 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.003153D-03 + MO Center= -2.7D-01, 5.4D-01, -2.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.723880 1 Li s 73 -6.617504 5 Li s + 131 -6.576052 7 Li s 69 1.536354 5 Li s + 127 1.531774 7 Li s 76 -1.191759 5 Li pz + 132 -1.176742 7 Li px 134 1.161448 7 Li pz + 74 1.148268 5 Li px 10 -1.008200 1 Li s + + Vector 44 Occ=0.000000D+00 E= 5.147940D-03 + MO Center= -3.9D-01, -2.5D+00, -4.1D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.973970 5 Li s 131 -22.040047 7 Li s + 17 10.639292 1 Li pz 15 -10.443486 1 Li px + 134 2.862639 7 Li pz 74 -2.811986 5 Li px + 75 -2.735966 5 Li py 133 2.721463 7 Li py + 53 2.690802 4 H s 33 -2.672332 2 H s + + Vector 45 Occ=0.000000D+00 E= 8.330271D-03 + MO Center= -6.5D-01, -4.5D-01, -6.5D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.056774 1 Li s 73 -9.016385 5 Li s + 131 -8.963659 7 Li s 102 -8.576885 6 Li s + 15 3.133824 1 Li px 17 3.052329 1 Li pz + 76 -2.405320 5 Li pz 132 -2.381971 7 Li px + 10 -1.532306 1 Li s 98 -1.483403 6 Li s + + Vector 46 Occ=0.000000D+00 E= 8.397596D-03 + MO Center= -9.6D-01, -1.6D+00, -9.2D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.558628 5 Li s 131 -14.284283 7 Li s + 17 4.721448 1 Li pz 15 -4.674848 1 Li px + 33 -3.548019 2 H s 53 3.506243 4 H s + 75 -2.428056 5 Li py 133 2.388245 7 Li py + 76 1.651745 5 Li pz 132 -1.565695 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.650679D-02 + MO Center= -5.9D-01, -4.4D-01, -5.7D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.162127 5 Li s 131 -18.138733 7 Li s + 17 4.928240 1 Li pz 15 -4.873967 1 Li px + 33 -4.318389 2 H s 53 4.304950 4 H s + 76 3.050032 5 Li pz 132 -3.030113 7 Li px + 134 2.770996 7 Li pz 74 -2.734330 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.775941D-02 + MO Center= 5.0D-01, -1.7D+00, 5.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.105247 6 Li s 131 -15.633529 7 Li s + 73 -15.542627 5 Li s 14 9.748042 1 Li s + 98 -8.198071 6 Li s 76 -3.722127 5 Li pz + 132 -3.725690 7 Li px 103 -3.425515 6 Li px + 105 -3.348940 6 Li pz 16 3.080036 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.376425D-02 + MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.091045 1 Li s 102 -22.145897 6 Li s + 15 4.750458 1 Li px 17 4.691905 1 Li pz + 103 3.893895 6 Li px 105 3.831032 6 Li pz + 10 -3.539080 1 Li s 98 3.427169 6 Li s + 16 2.359298 1 Li py 69 -1.536556 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.815196D-02 + MO Center= -7.6D-01, -4.9D-01, -7.2D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -10.926613 7 Li s 73 10.834269 5 Li s + 17 5.301356 1 Li pz 15 -5.194085 1 Li px + 33 3.126788 2 H s 53 -3.084461 4 H s + 134 2.880533 7 Li pz 74 -2.843199 5 Li px + 128 -1.601599 7 Li px 72 1.550280 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.940223D-02 + MO Center= 4.0D-02, -1.1D+00, 2.1D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 31.997245 5 Li s 131 -32.107918 7 Li s + 17 10.357353 1 Li pz 15 -10.150882 1 Li px + 76 4.866786 5 Li pz 132 -4.829397 7 Li px + 69 -4.560268 5 Li s 127 4.451102 7 Li s + 75 -3.752879 5 Li py 133 3.732755 7 Li py + + Vector 52 Occ=0.000000D+00 E= 3.146810D-02 + MO Center= 5.1D-01, -1.0D+00, 5.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.995346 6 Li s 102 3.358178 6 Li s + 14 -3.300850 1 Li s 33 -2.566302 2 H s + 53 -2.348547 4 H s 100 2.314002 6 Li py + 99 -2.189411 6 Li px 101 -2.122421 6 Li pz + 127 -1.945416 7 Li s 69 -1.842972 5 Li s + + Vector 53 Occ=0.000000D+00 E= 3.320861D-02 + MO Center= -7.6D-01, -1.2D+00, -7.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.442011 1 Li s 102 -17.061541 6 Li s + 73 -16.033257 5 Li s 131 -15.547582 7 Li s + 53 4.631327 4 H s 33 4.555365 2 H s + 16 4.289623 1 Li py 15 3.662054 1 Li px + 17 3.468318 1 Li pz 127 -3.320989 7 Li s + + Vector 54 Occ=0.000000D+00 E= 4.829943D-02 + MO Center= -6.7D-01, -1.8D+00, -6.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.420864 1 Li s 73 -14.661347 5 Li s + 131 -14.619825 7 Li s 10 -12.626407 1 Li s + 102 -8.069195 6 Li s 69 4.715250 5 Li s + 127 4.710982 7 Li s 33 -4.331638 2 H s + 53 -4.303978 4 H s 98 4.287281 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.983598D-02 + MO Center= -9.0D-01, -1.0D+00, -8.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.235544 1 Li s 131 -7.348748 7 Li s + 73 -7.211175 5 Li s 98 -5.675719 6 Li s + 102 3.900061 6 Li s 10 -3.523159 1 Li s + 16 2.982576 1 Li py 53 2.560989 4 H s + 33 2.494148 2 H s 12 -2.451694 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.587878D-02 + MO Center= 5.6D-02, -5.3D-01, 3.4D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.426176 5 Li s 131 -9.220662 7 Li s + 33 -4.732267 2 H s 53 4.744781 4 H s + 69 -4.602528 5 Li s 127 4.521678 7 Li s + 17 2.527043 1 Li pz 15 -2.506956 1 Li px + 76 1.994343 5 Li pz 132 -1.942767 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.630102D-02 + MO Center= -6.1D-01, -1.2D+00, -6.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.592770 2 H s 53 7.554625 4 H s + 10 -6.838457 1 Li s 11 -2.200774 1 Li px + 13 -2.139884 1 Li pz 14 -1.867942 1 Li s + 102 1.874232 6 Li s 12 -1.383606 1 Li py + 94 -1.261451 6 Li s 127 -1.164481 7 Li s + + Vector 58 Occ=0.000000D+00 E= 7.896122D-02 + MO Center= 4.9D-01, 3.3D+00, 5.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.501333 6 Li s 14 -12.923216 1 Li s + 150 -5.374278 8 H s 43 5.277620 3 H s + 73 -3.348142 5 Li s 103 -3.143099 6 Li px + 105 -3.104856 6 Li pz 131 -3.087847 7 Li s + 42 -2.682184 3 H s 149 2.693207 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.196218D-02 + MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.830790 5 Li s 131 5.740680 7 Li s + 127 -5.469960 7 Li s 69 5.435317 5 Li s + 13 4.059400 1 Li pz 11 -3.946664 1 Li px + 15 3.044409 1 Li px 17 -3.047827 1 Li pz + 130 1.931209 7 Li pz 70 -1.888368 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.900850D-02 + MO Center= 2.6D-02, -8.6D-01, -1.4D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.898291 1 Li s 98 -6.144574 6 Li s + 131 -5.020874 7 Li s 73 -4.888542 5 Li s + 10 4.474845 1 Li s 53 3.812190 4 H s + 33 3.766368 2 H s 69 -3.365982 5 Li s + 127 -3.228239 7 Li s 99 1.734042 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.159211D-01 + MO Center= -6.6D-01, -6.0D-01, -6.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.309288 2 H s 53 -2.265190 4 H s + 13 -0.983360 1 Li pz 11 0.951110 1 Li px + 52 0.938851 4 H s 32 -0.925173 2 H s + 83 0.599370 5 Li dxx 146 -0.599216 7 Li dzz + 142 0.431265 7 Li dxy 87 -0.419851 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.212561D-01 + MO Center= -1.6D-01, -1.0D+00, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.607026 1 Li s 53 -2.164520 4 H s + 33 -1.865730 2 H s 98 -1.685006 6 Li s + 14 1.601816 1 Li s 131 -1.120766 7 Li s + 94 1.088741 6 Li s 73 -0.978197 5 Li s + 11 0.972272 1 Li px 99 0.923357 6 Li px + + Vector 63 Occ=0.000000D+00 E= 1.232724D-01 + MO Center= -2.1D-01, -8.7D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.830012 2 H s 53 -3.627281 4 H s + 13 -1.821316 1 Li pz 11 1.719426 1 Li px + 73 1.326799 5 Li s 131 -1.270847 7 Li s + 17 1.039232 1 Li pz 15 -0.998074 1 Li px + 69 -0.939475 5 Li s 127 0.897865 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.373442D-01 + MO Center= -5.4D-01, -8.8D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.790402 1 Li s 98 -2.656654 6 Li s + 69 -2.303126 5 Li s 127 -2.290659 7 Li s + 53 2.187343 4 H s 33 2.168795 2 H s + 14 1.307982 1 Li s 6 -0.908830 1 Li s + 12 0.870672 1 Li py 99 0.873261 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.492498D-01 + MO Center= -6.8D-01, -6.5D-01, -6.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.650237 5 Li s 131 -3.608618 7 Li s + 33 -2.909914 2 H s 53 2.898171 4 H s + 17 1.594842 1 Li pz 15 -1.573454 1 Li px + 69 -1.158434 5 Li s 127 1.139991 7 Li s + 85 -0.909817 5 Li dxz 143 0.898818 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.584226D-01 + MO Center= -5.3D-01, -7.1D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.038351 1 Li s 98 -3.908025 6 Li s + 33 2.992199 2 H s 53 2.948822 4 H s + 69 -1.971079 5 Li s 127 -1.971944 7 Li s + 12 1.371981 1 Li py 14 1.360671 1 Li s + 6 -1.145557 1 Li s 84 1.130027 5 Li dxy + + Vector 67 Occ=0.000000D+00 E= 1.693851D-01 + MO Center= 1.2D-01, -1.0D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.959402 2 H s 142 0.960624 7 Li dxy + 53 -0.953577 4 H s 87 -0.953350 5 Li dyz + 116 -0.917756 6 Li dyz 113 0.903108 6 Li dxy + 32 0.864786 2 H s 52 -0.861183 4 H s + 73 -0.641645 5 Li s 84 -0.616998 5 Li dxy + + Vector 68 Occ=0.000000D+00 E= 1.897331D-01 + MO Center= -1.6D-01, -6.8D-01, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.641548 6 Li s 10 2.348770 1 Li s + 14 -2.135270 1 Li s 98 -1.869740 6 Li s + 73 -1.268216 5 Li s 131 -1.244547 7 Li s + 87 -1.034635 5 Li dyz 142 -1.033196 7 Li dxy + 103 -0.802201 6 Li px 105 -0.793095 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.056838D-01 + MO Center= 7.9D-02, -1.3D+00, 7.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.122082 1 Li s 33 3.413799 2 H s + 53 3.371743 4 H s 10 2.961901 1 Li s + 69 -2.954481 5 Li s 127 -2.960241 7 Li s + 73 -2.041330 5 Li s 131 -1.994262 7 Li s + 98 -1.848293 6 Li s 114 1.586066 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.180462D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.134732 4 H s 33 3.118437 2 H s + 73 -3.100978 5 Li s 131 3.094241 7 Li s + 17 -1.811529 1 Li pz 15 1.781943 1 Li px + 9 -1.304605 1 Li pz 7 1.277669 1 Li px + 84 -1.065533 5 Li dxy 145 1.068683 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.205908D-01 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.238312 6 Li s 14 -3.836733 1 Li s + 73 2.269802 5 Li s 131 2.265596 7 Li s + 10 2.053207 1 Li s 33 -2.037412 2 H s + 53 -2.010164 4 H s 69 -1.983218 5 Li s + 127 -1.992079 7 Li s 99 -1.463257 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.405285D-01 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.592906 6 Li s 33 -4.998809 2 H s + 53 -4.948061 4 H s 14 -4.627201 1 Li s + 6 1.714258 1 Li s 102 1.487295 6 Li s + 99 -1.398206 6 Li px 101 -1.388975 6 Li pz + 131 1.377883 7 Li s 73 1.359549 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.441041D-01 + MO Center= 1.6D-02, -1.1D+00, 1.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.946241 4 H s 33 2.919783 2 H s + 73 -2.667051 5 Li s 131 2.664594 7 Li s + 69 2.586654 5 Li s 127 -2.584376 7 Li s + 32 1.851664 2 H s 52 -1.848406 4 H s + 65 0.952699 5 Li s 72 0.945294 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.606987D-01 + MO Center= -9.3D-01, -1.3D+00, -9.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.403891 1 Li dzz 24 1.395410 1 Li dxx + 52 -1.230573 4 H s 32 1.136203 2 H s + 127 0.828954 7 Li s 69 -0.782919 5 Li s + 146 -0.591540 7 Li dzz 83 0.584076 5 Li dxx + 128 0.522813 7 Li px 72 -0.515807 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.749185D-01 + MO Center= 1.5D-01, -9.5D-01, 1.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.064258 1 Li s 33 4.649797 2 H s + 53 4.645294 4 H s 32 4.244732 2 H s + 52 4.190578 4 H s 94 -4.155576 6 Li s + 73 -4.098697 5 Li s 131 -4.108532 7 Li s + 95 2.811950 6 Li px 65 -2.793291 5 Li s + + Vector 76 Occ=0.000000D+00 E= 2.796566D-01 + MO Center= -6.3D-01, -9.6D-01, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.459253 1 Li s 102 -4.931240 6 Li s + 131 -2.767859 7 Li s 73 -2.748669 5 Li s + 33 -2.061794 2 H s 53 -2.026156 4 H s + 98 1.621747 6 Li s 27 1.138367 1 Li dyy + 25 1.004036 1 Li dxy 28 1.002705 1 Li dyz + + Vector 77 Occ=0.000000D+00 E= 2.985871D-01 + MO Center= -3.3D-01, -1.0D+00, -3.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.040750 5 Li s 131 -9.959064 7 Li s + 33 -4.974658 2 H s 53 4.966175 4 H s + 32 -4.735819 2 H s 52 4.730533 4 H s + 65 -3.263824 5 Li s 123 3.217794 7 Li s + 68 -3.159407 5 Li pz 124 3.114841 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.037715D-01 + MO Center= -4.6D-02, -9.6D-01, -5.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.233522 1 Li s 102 -8.243794 6 Li s + 10 -7.019176 1 Li s 6 -3.628376 1 Li s + 94 3.401176 6 Li s 7 -3.237067 1 Li px + 9 -3.196143 1 Li pz 98 3.066318 6 Li s + 95 -2.774106 6 Li px 97 -2.713059 6 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.272860D-01 + MO Center= -2.2D-01, -5.2D-01, -2.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.003277 6 Li s 14 -3.468494 1 Li s + 94 -2.956710 6 Li s 131 -2.932473 7 Li s + 73 -2.818289 5 Li s 26 2.772323 1 Li dxz + 123 2.682941 7 Li s 65 2.655897 5 Li s + 98 -2.342114 6 Li s 95 2.219775 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.477239D-01 + MO Center= -4.1D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.174675 5 Li s 131 -10.080156 7 Li s + 17 3.275103 1 Li pz 15 -3.220495 1 Li px + 33 3.075013 2 H s 53 -3.058060 4 H s + 32 2.988284 2 H s 52 -2.956290 4 H s + 9 -2.831926 1 Li pz 7 2.787092 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.516603D-01 + MO Center= 6.6D-02, 2.0D+00, 8.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.329726 1 Li s 131 -4.213602 7 Li s + 73 -3.958212 5 Li s 102 -2.687673 6 Li s + 6 -2.636092 1 Li s 10 -1.966186 1 Li s + 127 1.544572 7 Li s 98 1.492836 6 Li s + 69 1.478078 5 Li s 42 -1.465668 3 H s + + Vector 82 Occ=0.000000D+00 E= 3.563324D-01 + MO Center= -1.2D-01, -1.8D-01, 1.3D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.637796 1 Li s 10 -3.403821 1 Li s + 6 -2.193093 1 Li s 73 -2.184908 5 Li s + 131 -1.988869 7 Li s 27 1.084624 1 Li dyy + 26 1.053895 1 Li dxz 127 0.898859 7 Li s + 69 0.831801 5 Li s 33 -0.799011 2 H s + + Vector 83 Occ=0.000000D+00 E= 3.613599D-01 + MO Center= -6.2D-01, -6.4D-01, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.865697 7 Li s 73 -1.688352 5 Li s + 25 1.414616 1 Li dxy 28 -1.417119 1 Li dyz + 53 1.300845 4 H s 33 -1.276020 2 H s + 7 1.130107 1 Li px 9 -1.125738 1 Li pz + 69 -1.021473 5 Li s 85 0.967754 5 Li dxz + + Vector 84 Occ=0.000000D+00 E= 3.633632D-01 + MO Center= -8.1D-01, -5.3D-01, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.176395 5 Li s 127 -1.131374 7 Li s + 13 0.830893 1 Li pz 11 -0.812013 1 Li px + 70 -0.768398 5 Li px 130 0.761805 7 Li pz + 125 0.676161 7 Li py 67 -0.653706 5 Li py + 65 0.645496 5 Li s 123 -0.607350 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.693524D-01 + MO Center= -5.1D-01, -4.5D-01, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.694483 1 Li s 102 -4.565392 6 Li s + 73 -3.469191 5 Li s 131 -3.439958 7 Li s + 33 -1.251268 2 H s 53 -1.256080 4 H s + 16 1.135921 1 Li py 15 1.070663 1 Li px + 17 1.048676 1 Li pz 103 0.879941 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.762860D-01 + MO Center= -4.1D-01, -1.0D+00, -4.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.824494 2 H s 53 2.811463 4 H s + 98 -2.416297 6 Li s 10 2.064374 1 Li s + 6 1.578255 1 Li s 14 1.566166 1 Li s + 32 1.213590 2 H s 52 1.211302 4 H s + 67 1.158029 5 Li py 125 1.153516 7 Li py + + Vector 87 Occ=0.000000D+00 E= 3.807399D-01 + MO Center= 3.1D-01, -9.8D-01, 3.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.408066 2 H s 53 -1.374892 4 H s + 101 -0.602695 6 Li pz 99 0.593426 6 Li px + 93 -0.554429 6 Li pz 131 0.557154 7 Li s + 31 0.551499 2 H s 51 -0.546609 4 H s + 91 0.544806 6 Li px 73 -0.524991 5 Li s + + Vector 88 Occ=0.000000D+00 E= 3.873769D-01 + MO Center= -4.2D-01, -1.2D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.778463 1 Li s 73 -4.321678 5 Li s + 131 -4.294055 7 Li s 94 -2.799600 6 Li s + 98 -2.016672 6 Li s 112 1.840654 6 Li dxx + 115 1.837739 6 Li dyy 117 1.841153 6 Li dzz + 7 -1.385353 1 Li px 9 -1.371647 1 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.966670D-01 + MO Center= 6.4D-01, -9.7D-01, 5.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.217877 1 Li s 102 -3.120772 6 Li s + 96 1.533557 6 Li py 33 1.183279 2 H s + 53 1.105033 4 H s 92 -1.075406 6 Li py + 100 -1.001575 6 Li py 94 -0.939010 6 Li s + 65 -0.869159 5 Li s 66 -0.819097 5 Li px + + Vector 90 Occ=0.000000D+00 E= 4.001627D-01 + MO Center= -6.7D-01, -9.4D-01, -6.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.930012 1 Li pz 7 2.896665 1 Li px + 73 -2.447542 5 Li s 131 2.444854 7 Li s + 53 2.076909 4 H s 126 -2.065811 7 Li pz + 146 2.057281 7 Li dzz 33 -2.037880 2 H s + 66 2.020397 5 Li px 83 -2.021647 5 Li dxx + + Vector 91 Occ=0.000000D+00 E= 4.176000D-01 + MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.427352 1 Li s 26 -3.505338 1 Li dxz + 73 -3.217914 5 Li s 131 -3.206022 7 Li s + 6 -2.092861 1 Li s 95 -1.793837 6 Li px + 7 -1.751927 1 Li px 97 -1.739691 6 Li pz + 102 -1.741902 6 Li s 114 1.734854 6 Li dxz + + Vector 92 Occ=0.000000D+00 E= 4.235029D-01 + MO Center= -5.5D-01, -1.7D+00, -5.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.921628 1 Li s 26 2.872598 1 Li dxz + 7 2.724592 1 Li px 9 2.651473 1 Li pz + 95 2.357634 6 Li px 97 2.315554 6 Li pz + 114 -2.170188 6 Li dxz 112 -1.732713 6 Li dxx + 117 -1.698388 6 Li dzz 73 -1.498354 5 Li s + + Vector 93 Occ=0.000000D+00 E= 4.459130D-01 + MO Center= -1.3D-02, -1.1D+00, -9.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.283009 2 H s 9 -3.931714 1 Li pz + 7 3.730489 1 Li px 52 -3.132740 4 H s + 95 2.738523 6 Li px 127 -1.949041 7 Li s + 97 -1.901264 6 Li pz 13 1.875631 1 Li pz + 69 1.884631 5 Li s 83 -1.879039 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.468380D-01 + MO Center= -3.3D-01, -1.2D+00, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.752777 4 H s 14 -3.839100 1 Li s + 32 3.812901 2 H s 124 -2.714908 7 Li px + 102 2.504369 6 Li s 97 2.472730 6 Li pz + 117 -2.301516 6 Li dzz 68 -2.287306 5 Li pz + 141 -2.263080 7 Li dxx 53 2.068800 4 H s + + Vector 95 Occ=0.000000D+00 E= 4.667898D-01 + MO Center= -3.4D-01, -1.8D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.770273 1 Li dxx 29 3.782499 1 Li dzz + 6 -2.543444 1 Li s 7 2.317639 1 Li px + 9 2.304369 1 Li pz 10 -2.284276 1 Li s + 27 2.189928 1 Li dyy 98 1.931213 6 Li s + 52 -1.787219 4 H s 8 1.768841 1 Li py + + Vector 96 Occ=0.000000D+00 E= 4.686020D-01 + MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.545395 7 Li s 73 1.521317 5 Li s + 127 1.324491 7 Li s 69 -1.308254 5 Li s + 32 1.144401 2 H s 52 -1.133834 4 H s + 9 -1.110400 1 Li pz 7 1.049454 1 Li px + 97 -0.589067 6 Li pz 95 0.540072 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.864697D-01 + MO Center= -1.1D-01, -1.3D+00, -9.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.313005 2 H s 52 -4.257702 4 H s + 124 -1.940467 7 Li px 68 1.919343 5 Li pz + 141 -1.732049 7 Li dxx 88 1.711256 5 Li dzz + 53 1.548148 4 H s 33 -1.517824 2 H s + 131 1.343810 7 Li s 73 -1.331251 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.077164D-01 + MO Center= 3.0D-01, 1.7D+00, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.747002 6 Li s 102 -2.973314 6 Li s + 33 -2.909154 2 H s 53 -2.903664 4 H s + 32 2.045725 2 H s 52 2.023989 4 H s + 29 -1.938023 1 Li dzz 24 -1.916814 1 Li dxx + 73 1.654864 5 Li s 131 1.612579 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.214459D-01 + MO Center= 3.0D-01, 2.3D+00, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.336054 6 Li s 14 -5.250041 1 Li s + 42 -3.183900 3 H s 149 2.879505 8 H s + 43 2.801143 3 H s 150 -2.702502 8 H s + 10 1.610477 1 Li s 95 -1.379001 6 Li px + 123 1.369083 7 Li s 65 1.361986 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.442328D-01 + MO Center= 1.3D-01, 6.0D-01, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.650893 6 Li s 14 -3.624185 1 Li s + 95 2.576272 6 Li px 26 2.531397 1 Li dxz + 97 2.537163 6 Li pz 149 2.395875 8 H s + 98 2.295635 6 Li s 150 -2.173580 8 H s + 42 -2.133657 3 H s 33 -2.105588 2 H s + + Vector 101 Occ=0.000000D+00 E= 5.741199D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.811313 1 Li pz 7 2.776499 1 Li px + 52 2.545929 4 H s 32 -2.516918 2 H s + 53 -2.274192 4 H s 33 2.188470 2 H s + 65 -2.134677 5 Li s 123 2.135159 7 Li s + 131 2.067435 7 Li s 73 -1.998763 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.754731D-01 + MO Center= 3.8D-02, -1.2D+00, 4.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.019123 6 Li s 33 3.116008 2 H s + 53 3.065508 4 H s 102 2.912324 6 Li s + 14 2.843695 1 Li s 98 -2.839286 6 Li s + 6 2.776889 1 Li s 73 -2.722760 5 Li s + 131 -2.663268 7 Li s 32 -2.445548 2 H s + + Vector 103 Occ=0.000000D+00 E= 7.101097D-01 + MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.042585 4 H s 32 3.023651 2 H s + 73 1.352303 5 Li s 131 -1.349790 7 Li s + 69 -1.257796 5 Li s 127 1.259656 7 Li s + 65 1.130609 5 Li s 123 -1.123587 7 Li s + 97 -0.908412 6 Li pz 95 0.875764 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.262562D-01 + MO Center= 9.0D-02, -1.1D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.643215 6 Li s 32 -2.121006 2 H s + 52 -2.072059 4 H s 14 1.525962 1 Li s + 123 1.301014 7 Li s 65 1.265147 5 Li s + 98 -1.253249 6 Li s 95 -1.088295 6 Li px + 97 -1.064790 6 Li pz 124 0.911581 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.728875D-01 + MO Center= -1.7D-01, -1.4D+00, -2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.647662 2 H s 52 -2.615182 4 H s + 9 -2.385758 1 Li pz 7 2.364344 1 Li px + 24 1.356165 1 Li dxx 29 -1.338022 1 Li dzz + 25 0.969406 1 Li dxy 28 -0.970085 1 Li dyz + 95 0.850848 6 Li px 97 -0.839338 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.042846D-01 + MO Center= -1.2D-02, -1.2D+00, 4.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.653982 2 H s 52 -1.614041 4 H s + 123 -1.259182 7 Li s 65 1.241985 5 Li s + 127 -0.940463 7 Li s 69 0.933929 5 Li s + 9 -0.914404 1 Li pz 7 0.855050 1 Li px + 29 -0.695523 1 Li dzz 146 0.689110 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.090483D-01 + MO Center= 3.4D-01, 1.9D+00, 3.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.397577 6 Li s 6 1.295035 1 Li s + 14 -1.262697 1 Li s 52 -0.926179 4 H s + 32 -0.850098 2 H s 53 0.801384 4 H s + 98 -0.796266 6 Li s 33 0.787247 2 H s + 7 0.763719 1 Li px 9 0.729324 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.264092D-01 + MO Center= 1.9D-01, 1.0D+00, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.764012 4 H s 32 1.739538 2 H s + 6 -1.241109 1 Li s 33 -1.138508 2 H s + 53 -1.142410 4 H s 65 -1.052828 5 Li s + 123 -1.013129 7 Li s 98 0.757313 6 Li s + 27 0.632950 1 Li dyy 102 -0.597944 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.370161D-01 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850991 3 H px 49 -0.849558 3 H pz + 154 -0.842659 8 H px 156 0.840602 8 H pz + 131 -0.661718 7 Li s 73 0.652374 5 Li s + 69 -0.227013 5 Li s 127 0.217883 7 Li s + 15 -0.152521 1 Li px 17 0.152538 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.463694D-01 + MO Center= 4.7D-01, 2.9D+00, 4.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.941576 6 Li s 48 -1.114715 3 H py + 155 1.113088 8 H py 102 -1.089798 6 Li s + 14 1.066976 1 Li s 10 -1.061262 1 Li s + 52 0.941373 4 H s 32 0.912471 2 H s + 53 -0.561722 4 H s 33 -0.557473 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.697665D-01 + MO Center= -3.1D-02, -1.0D+00, -3.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.526900 2 H s 53 1.510825 4 H s + 65 -1.361924 5 Li s 123 -1.347750 7 Li s + 94 1.339826 6 Li s 115 -0.885378 6 Li dyy + 32 -0.831801 2 H s 52 -0.799671 4 H s + 6 0.767123 1 Li s 127 -0.729304 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.077748D+00 + MO Center= -8.1D-01, -4.2D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.610630 7 Li dzz 77 0.598153 5 Li dxx + 136 0.591963 7 Li dxy 81 -0.566637 5 Li dyz + 32 -0.531912 2 H s 52 0.520517 4 H s + 137 -0.522029 7 Li dxz 138 0.485872 7 Li dyy + 79 0.478686 5 Li dxz 80 -0.463051 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.084313D+00 + MO Center= -8.8D-01, -4.2D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.107113 7 Li dyz 78 1.012900 5 Li dxy + 137 -0.857339 7 Li dxz 79 0.825452 5 Li dxz + 33 0.556314 2 H s 145 0.552616 7 Li dyz + 53 -0.516426 4 H s 84 -0.501339 5 Li dxy + 143 0.428936 7 Li dxz 85 -0.412516 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087331D+00 + MO Center= -6.0D-01, -4.5D-01, -8.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.381891 1 Li s 14 -0.981807 1 Li s + 98 0.801171 6 Li s 10 -0.753083 1 Li s + 78 0.730883 5 Li dxy 139 0.661469 7 Li dyz + 79 0.643637 5 Li dxz 73 0.616224 5 Li s + 131 0.591069 7 Li s 137 0.573425 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.091448D+00 + MO Center= -6.4D-01, -4.7D-01, -8.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.149654 1 Li s 6 -1.432840 1 Li s + 78 -1.155055 5 Li dxy 73 -1.122747 5 Li s + 131 -1.123181 7 Li s 139 -1.109824 7 Li dyz + 102 -0.717534 6 Li s 53 0.699364 4 H s + 98 -0.691398 6 Li s 33 0.673584 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.116264D+00 + MO Center= -6.8D-01, -4.8D-01, -7.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.177558 2 H s 53 -1.167883 4 H s + 52 -1.067259 4 H s 32 1.055272 2 H s + 97 -0.724774 6 Li pz 95 0.708301 6 Li px + 82 0.650820 5 Li dzz 135 -0.625767 7 Li dxx + 86 0.577198 5 Li dyy 144 -0.569730 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.120312D+00 + MO Center= -7.0D-01, -5.3D-01, -6.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.266893 1 Li s 98 -2.095842 6 Li s + 10 1.727946 1 Li s 33 1.321789 2 H s + 123 -1.320956 7 Li s 27 -1.300999 1 Li dyy + 53 1.210040 4 H s 65 -1.181237 5 Li s + 14 -1.113713 1 Li s 32 0.919771 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.123857D+00 + MO Center= -2.7D-02, -8.4D-01, -1.0D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.896911 5 Li s 123 -2.860693 7 Li s + 53 -1.783404 4 H s 33 1.755302 2 H s + 73 -1.616858 5 Li s 131 1.583106 7 Li s + 52 -1.149101 4 H s 32 1.124686 2 H s + 69 1.043242 5 Li s 127 -1.015754 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.128084D+00 + MO Center= 1.9D-01, -1.0D+00, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.495710 1 Li s 94 -2.837432 6 Li s + 65 -2.594210 5 Li s 123 -2.542788 7 Li s + 98 -2.161293 6 Li s 10 1.652638 1 Li s + 53 1.421101 4 H s 33 1.385891 2 H s + 115 1.277515 6 Li dyy 102 1.071468 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142077D+00 + MO Center= 3.5D-01, -1.1D+00, 3.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.241036 1 Li s 33 -2.057321 2 H s + 53 -2.064597 4 H s 6 1.972350 1 Li s + 14 -1.518037 1 Li s 94 1.504143 6 Li s + 131 1.246424 7 Li s 73 1.223723 5 Li s + 102 -1.183931 6 Li s 52 -1.035949 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.152971D+00 + MO Center= -7.2D-01, -5.2D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.376926 5 Li s 131 -1.357160 7 Li s + 7 1.028832 1 Li px 9 -1.031764 1 Li pz + 65 -1.023010 5 Li s 123 1.026883 7 Li s + 69 -1.018231 5 Li s 127 1.017867 7 Li s + 85 0.909130 5 Li dxz 143 -0.901328 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.157213D+00 + MO Center= 2.3D-01, -1.1D+00, 2.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.483600 1 Li s 14 -2.341274 1 Li s + 10 1.852280 1 Li s 53 -1.025189 4 H s + 33 -1.006914 2 H s 98 1.006378 6 Li s + 27 -0.983801 1 Li dyy 107 0.892376 6 Li dxy + 110 0.862706 6 Li dyz 131 0.796766 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.164035D+00 + MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.499888 2 H s 53 -1.505300 4 H s + 110 -1.409196 6 Li dyz 107 1.361269 6 Li dxy + 52 -1.172641 4 H s 32 1.144284 2 H s + 73 -1.021854 5 Li s 131 1.018717 7 Li s + 69 0.786372 5 Li s 116 0.781705 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.167745D+00 + MO Center= -3.2D-01, -1.5D+00, -3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.415163 1 Li s 94 1.328576 6 Li s + 108 1.093419 6 Li dxz 112 -0.888307 6 Li dxx + 117 -0.869927 6 Li dzz 114 -0.844955 6 Li dxz + 21 -0.780359 1 Li dyy 19 -0.766055 1 Li dxy + 22 -0.750148 1 Li dyz 32 0.738940 2 H s + + Vector 125 Occ=0.000000D+00 E= 1.188902D+00 + MO Center= 2.6D-01, -1.3D+00, 2.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.540672 1 Li s 94 -2.472044 6 Li s + 65 2.088134 5 Li s 123 2.080110 7 Li s + 102 1.479713 6 Li s 14 -1.398730 1 Li s + 98 -1.312724 6 Li s 108 1.314697 6 Li dxz + 114 -1.260360 6 Li dxz 115 1.033292 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.197259D+00 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.222642 6 Li s 10 -1.998018 1 Li s + 6 -1.484933 1 Li s 115 -1.381571 6 Li dyy + 117 -1.195131 6 Li dzz 112 -1.187699 6 Li dxx + 65 -1.181608 5 Li s 123 -1.171416 7 Li s + 26 -1.096799 1 Li dxz 27 0.880636 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.247650D+00 + MO Center= -9.2D-01, -1.5D+00, -9.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.598137 5 Li s 123 -2.574459 7 Li s + 9 1.429204 1 Li pz 7 -1.395811 1 Li px + 28 1.332045 1 Li dyz 32 -1.331110 2 H s + 52 1.337077 4 H s 73 -1.328340 5 Li s + 131 1.328185 7 Li s 25 -1.310285 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.262475D+00 + MO Center= -7.4D-01, -1.3D+00, -7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.704225 5 Li s 123 3.514007 7 Li s + 94 -3.474524 6 Li s 14 2.009379 1 Li s + 6 1.488634 1 Li s 20 -1.396858 1 Li dxz + 88 -1.334892 5 Li dzz 26 1.321752 1 Li dxz + 141 -1.272739 7 Li dxx 83 -1.253079 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.270464D+00 + MO Center= -8.3D-01, -1.4D+00, -8.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.243746 7 Li s 65 3.092490 5 Li s + 131 1.179114 7 Li s 73 -1.136018 5 Li s + 28 1.034555 1 Li dyz 25 -1.028769 1 Li dxy + 22 -0.963728 1 Li dyz 19 0.956060 1 Li dxy + 144 0.899984 7 Li dyy 86 -0.859997 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.328556D+00 + MO Center= 5.3D-01, 3.5D+00, 5.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.431876 3 H s 148 -6.431634 8 H s + 47 2.813762 3 H px 49 2.812176 3 H pz + 154 2.813587 8 H px 156 2.812118 8 H pz + 102 -1.820270 6 Li s 14 1.251330 1 Li s + 149 -1.056813 8 H s 42 1.051345 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.354037D+00 + MO Center= -7.8D-02, -1.0D+00, -1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.762052 5 Li s 123 1.725126 7 Li s + 41 1.096589 3 H s 148 -1.086389 8 H s + 26 -1.052260 1 Li dxz 98 -0.917776 6 Li s + 20 0.839565 1 Li dxz 83 -0.825562 5 Li dxx + 146 -0.809957 7 Li dzz 82 -0.755335 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.405965D+00 + MO Center= 2.2D-03, -1.0D+00, 1.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -7.920990 7 Li s 65 7.857940 5 Li s + 146 2.920631 7 Li dzz 83 -2.896291 5 Li dxx + 144 2.776426 7 Li dyy 86 -2.757220 5 Li dyy + 141 2.724180 7 Li dxx 88 -2.708303 5 Li dzz + 135 1.687299 7 Li dxx 82 -1.675321 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450417D+00 + MO Center= -6.6D-01, -7.1D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.640376 7 Li s 65 13.324758 5 Li s + 6 8.551612 1 Li s 94 5.963509 6 Li s + 141 -4.852627 7 Li dxx 88 -4.750957 5 Li dzz + 144 -4.570618 7 Li dyy 146 -4.580529 7 Li dzz + 83 -4.475794 5 Li dxx 86 -4.472110 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.461752D+00 + MO Center= -4.7D-01, -5.9D-01, -5.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.443304 5 Li s 123 -13.177751 7 Li s + 88 -4.631560 5 Li dzz 141 4.534599 7 Li dxx + 83 -4.388824 5 Li dxx 86 -4.363974 5 Li dyy + 146 4.301493 7 Li dzz 144 4.270939 7 Li dyy + 77 -2.420797 5 Li dxx 140 2.370484 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.516655D+00 + MO Center= 6.4D-01, -1.3D+00, 6.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.083249 6 Li s 112 -7.037814 6 Li dxx + 117 -7.027647 6 Li dzz 115 -6.508899 6 Li dyy + 65 -6.391285 5 Li s 123 -6.302838 7 Li s + 6 6.213640 1 Li s 109 -3.645328 6 Li dyy + 90 -3.509405 6 Li s 106 -3.230503 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.567772D+00 + MO Center= -6.3D-01, -1.5D+00, -6.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.795546 1 Li s 94 -8.362189 6 Li s + 24 -7.460726 1 Li dxx 29 -7.464464 1 Li dzz + 27 -6.739969 1 Li dyy 65 -4.472885 5 Li s + 123 -4.450158 7 Li s 21 -3.736854 1 Li dyy + 2 -3.628160 1 Li s 112 3.403992 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241907D+00 + MO Center= 5.8D-01, 3.6D+00, 5.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.533176 1 Li s 148 1.480765 8 H s + 41 1.397657 3 H s 102 -1.381475 6 Li s + 131 -1.197873 7 Li s 73 -1.190411 5 Li s + 147 -1.135108 8 H s 40 -1.105589 3 H s + 42 -1.068484 3 H s 149 -1.067020 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.359623D+00 + MO Center= 5.5D-01, 3.4D+00, 5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.608127 3 H s 148 -3.625046 8 H s + 102 3.445643 6 Li s 14 -2.014546 1 Li s + 42 -2.002676 3 H s 149 2.012503 8 H s + 150 -1.567582 8 H s 43 1.533441 3 H s + 147 1.078618 8 H s 40 -1.068147 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.368131D+00 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.096109 2 H s 52 3.110015 4 H s + 51 -1.969525 4 H s 31 -1.958628 2 H s + 53 -1.559400 4 H s 33 -1.548128 2 H s + 50 1.142692 4 H s 98 1.144718 6 Li s + 30 1.136342 2 H s 102 -1.097245 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.392135D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.433164 2 H s 52 -3.405227 4 H s + 31 -2.031068 2 H s 51 2.017670 4 H s + 30 1.172877 2 H s 50 -1.165366 4 H s + 33 -1.105246 2 H s 53 1.106879 4 H s + 95 0.751668 6 Li px 97 -0.753806 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.222243D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.560417 3 H s 148 0.558248 8 H s + 44 0.521090 3 H px 46 0.520753 3 H pz + 151 -0.520652 8 H px 153 -0.520411 8 H pz + 47 -0.387547 3 H px 49 -0.387324 3 H pz + 154 0.387954 8 H px 156 0.387758 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.539166D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595044 8 H px 153 -0.595063 8 H pz + 44 0.587747 3 H px 46 -0.587930 3 H pz + 127 -0.356136 7 Li s 69 0.349446 5 Li s + 154 -0.288661 8 H px 156 0.288611 8 H pz + 47 -0.286901 3 H px 49 0.287032 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563689D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.974674 6 Li s 45 -0.843862 3 H py + 152 -0.833137 8 H py 33 -0.588614 2 H s + 53 -0.590038 4 H s 94 0.451362 6 Li s + 48 0.422817 3 H py 155 0.417062 8 H py + 14 -0.367857 1 Li s 123 0.346143 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.716118D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.894876 2 H s 52 -0.895930 4 H s + 35 -0.847569 2 H py 55 0.847082 4 H py + 38 0.554754 2 H py 58 -0.554387 4 H py + 97 -0.298392 6 Li pz 68 0.291984 5 Li pz + 95 0.292700 6 Li px 124 -0.289878 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.740880D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.865670 2 H py 55 -0.863518 4 H py + 32 0.799951 2 H s 52 0.792348 4 H s + 38 0.581995 2 H py 58 0.580477 4 H py + 95 0.406927 6 Li px 97 0.398730 6 Li pz + 68 -0.388881 5 Li pz 124 -0.387036 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.815810D+00 + MO Center= 1.0D-01, -1.3D+00, 4.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.465401 1 Li s 14 -0.876967 1 Li s + 54 -0.858332 4 H px 36 -0.834044 2 H pz + 52 -0.668711 4 H s 57 0.648818 4 H px + 32 -0.640031 2 H s 39 0.630291 2 H pz + 10 -0.614671 1 Li s 7 0.578370 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.833020D+00 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.642492 3 H px 46 -0.642109 3 H pz + 151 -0.634277 8 H px 153 0.633961 8 H pz + 47 -0.466663 3 H px 49 0.466388 3 H pz + 154 0.461227 8 H px 156 -0.461003 8 H pz + 131 0.237222 7 Li s 73 -0.234204 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.835941D+00 + MO Center= 9.3D-02, -1.3D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.054436 2 H s 52 -1.043816 4 H s + 36 0.901081 2 H pz 54 -0.883231 4 H px + 9 -0.873917 1 Li pz 7 0.847518 1 Li px + 39 -0.698656 2 H pz 57 0.684875 4 H px + 13 0.438411 1 Li pz 11 -0.423966 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.838277D+00 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.903990 8 H py 45 0.894270 3 H py + 155 0.661785 8 H py 48 -0.655683 3 H py + 98 0.546360 6 Li s 6 -0.364197 1 Li s + 10 -0.307815 1 Li s 14 0.302279 1 Li s + 102 -0.210146 6 Li s 32 0.174237 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.960864D+00 + MO Center= 3.5D-01, -1.3D+00, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.314872 6 Li s 65 -0.934444 5 Li s + 56 0.895158 4 H pz 59 -0.791000 4 H pz + 123 -0.751167 7 Li s 34 0.741405 2 H px + 37 -0.655039 2 H px 115 -0.654003 6 Li dyy + 14 0.569026 1 Li s 6 0.527514 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.964485D+00 + MO Center= -7.9D-02, -1.3D+00, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.198809 7 Li s 65 -1.050003 5 Li s + 34 -0.961746 2 H px 37 0.851225 2 H px + 56 0.821951 4 H pz 59 -0.727024 4 H pz + 73 0.380477 5 Li s 131 -0.362807 7 Li s + 144 -0.294753 7 Li dyy 146 -0.280477 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.287892D+00 + MO Center= -3.5D-01, -8.3D-01, -3.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.773822 5 Li s 123 2.782300 7 Li s + 94 2.571758 6 Li s 6 -1.716647 1 Li s + 60 -0.906939 5 Li s 118 -0.909935 7 Li s + 89 -0.777178 6 Li s 86 -0.700389 5 Li dyy + 144 -0.703639 7 Li dyy 146 -0.699806 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.318538D+00 + MO Center= -7.1D-01, -4.5D-01, -7.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.289948 5 Li s 123 -3.282568 7 Li s + 73 1.153071 5 Li s 131 -1.148821 7 Li s + 60 -1.142859 5 Li s 118 1.139838 7 Li s + 61 0.900501 5 Li s 119 -0.897893 7 Li s + 86 -0.853774 5 Li dyy 88 -0.849537 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368979D+00 + MO Center= -3.5D-01, -1.1D+00, -3.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.694132 1 Li s 65 1.684046 5 Li s + 94 -1.683369 6 Li s 123 1.677690 7 Li s + 14 1.249290 1 Li s 102 -1.051343 6 Li s + 1 -0.984299 1 Li s 89 0.814365 6 Li s + 2 0.795579 1 Li s 90 -0.735346 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401565D+00 + MO Center= 6.0D-02, -1.5D+00, 5.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.204670 1 Li s 94 2.918569 6 Li s + 1 -1.111323 1 Li s 89 -1.115245 6 Li s + 14 1.066830 1 Li s 90 0.924863 6 Li s + 2 0.879173 1 Li s 24 -0.836541 1 Li dxx + 27 -0.832200 1 Li dyy 29 -0.835863 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.023332D+00 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.639948 3 H s 148 -1.641567 8 H s + 102 -1.162035 6 Li s 47 0.940853 3 H px + 49 0.940327 3 H pz 154 0.940973 8 H px + 156 0.940436 8 H pz 44 -0.825309 3 H px + 46 -0.824844 3 H pz 151 -0.825420 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.905 0.789 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.895 0.778 0.859 0.936 0.975 0.955 0.702 0.854 0.613 0.585 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.592 0.740 0.857 0.748 0.621 0.792 0.823 0.940 0.816 0.796 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.896 0.889 0.871 0.892 0.888 0.921 0.908 0.888 0.930 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 42 43 46 47 49 50 48 + overlap 0.945 0.857 0.776 0.667 0.815 0.830 0.872 0.714 0.808 0.755 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.744 0.800 0.797 0.914 0.886 0.961 0.886 0.940 0.973 0.947 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.958 0.943 0.959 0.967 0.979 0.988 0.987 0.963 0.965 0.993 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 76 75 78 77 79 81 + overlap 0.978 0.963 0.985 0.978 0.982 0.982 0.983 0.976 0.913 0.983 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 87 83 88 86 89 90 + overlap 0.907 0.890 0.692 0.792 0.803 0.575 0.936 0.668 0.870 0.913 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 100 + overlap 0.799 0.767 0.968 0.848 0.997 0.940 0.996 0.988 0.982 0.981 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.997 0.993 0.999 0.999 0.997 0.986 0.995 0.978 1.000 0.985 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 122 119 119 118 123 + overlap 0.993 0.953 0.809 0.923 0.654 0.569 0.545 0.593 0.915 0.748 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 121 122 126 126 127 128 129 130 + overlap 0.530 0.637 0.870 0.618 0.712 0.683 0.992 0.992 0.991 0.996 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.992 0.989 0.959 0.988 0.942 0.979 1.000 0.993 0.993 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.986 0.997 0.987 0.996 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.998 1.000 0.977 0.976 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47705208 y = -1.33697581 z = -0.47703829 + + moments of inertia (a.u.) + ------------------ + 491.283532722570 -9.777317834071 148.633578687029 + -9.777317834071 620.940914105756 -8.972668061496 + 148.633578687029 -8.972668061496 485.749549320668 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.323268 4.200624 1.188334 -5.065690 + 1 0 1 0 -1.452975 6.525274 5.414010 -13.392259 + 1 0 0 1 0.313908 4.169660 1.204500 -5.060252 + + 2 2 0 0 2.265278 -80.091191 -59.071848 141.428317 + 2 1 1 0 -0.722659 -12.402451 -9.075171 20.754964 + 2 1 0 1 -13.669310 23.466977 26.601440 -63.737727 + 2 0 2 0 -11.301579 -90.417967 -82.998467 162.114855 + 2 0 1 1 -0.825302 -12.363527 -9.120072 20.658296 + 2 0 0 2 2.787342 -81.086166 -60.139453 144.012961 + + Line search: + step= 1.00 grad=-1.0D-04 hess= 1.5D-05 energy= -29.707173 mode=downhill + new step= 3.41 predicted energy= -29.707261 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.04925038 -1.59836854 -1.04260861 + 2 h 1.0000 -0.97815488 -1.36126133 1.22223589 + 3 h 1.0000 0.27062493 3.73566305 0.28647337 + 4 h 1.0000 1.21738142 -1.35083791 -1.00827647 + 5 li 3.0000 1.39340989 -0.43023277 -2.84205736 + 6 li 3.0000 1.12970815 -1.50295485 1.10581003 + 7 li 3.0000 -2.81419638 -0.44657354 1.43648243 + 8 h 1.0000 0.85522375 3.66475800 0.87090020 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.2186462206 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.0189439318 -13.6930817010 -5.0187107427 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 161.2 + Time prior to 1st pass: 161.2 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7071955852 -4.59D+01 3.96D-04 5.40D-05 161.4 + 2.04D-04 5.07D-05 + d= 0,ls=0.0,diis 2 -29.7072546742 -5.91D-05 1.63D-04 3.15D-06 161.6 + 2.95D-05 2.27D-06 + d= 0,ls=0.0,diis 3 -29.7072573172 -2.64D-06 7.73D-05 6.04D-07 161.9 + 1.33D-05 5.73D-07 + d= 0,ls=0.0,diis 4 -29.7072582042 -8.87D-07 1.51D-05 1.12D-07 162.1 + 3.48D-06 6.51D-08 + d= 0,ls=0.0,diis 5 -29.7072582885 -8.43D-08 1.52D-05 4.22D-08 162.3 + 1.73D-06 2.22D-08 + d= 0,ls=0.0,diis 6 -29.7072583105 -2.20D-08 9.16D-06 3.31D-08 162.5 + 1.05D-06 1.38D-08 + + + Total DFT energy = -29.707258310515 + One electron energy = -71.227447681521 + Coulomb energy = 31.135845174864 + Exchange-Corr. energy = -5.834302024499 + Nuclear repulsion energy = 16.218646220641 + + Numeric. integr. density = 14.999997149372 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782212D+00 + MO Center= -2.8D+00, -4.5D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587340 7 Li s 119 0.435952 7 Li s + 123 0.089142 7 Li s 131 -0.049242 7 Li s + 73 0.037881 5 Li s 141 -0.037697 7 Li dxx + 146 -0.036940 7 Li dzz 144 -0.035627 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.782029D+00 + MO Center= 1.4D+00, -4.3D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587335 5 Li s 61 0.435961 5 Li s + 65 0.088979 5 Li s 73 -0.049346 5 Li s + 131 0.038058 7 Li s 88 -0.037732 5 Li dzz + 83 -0.036853 5 Li dxx 86 -0.035626 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.771321D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587353 6 Li s 90 0.435388 6 Li s + 94 0.083231 6 Li s 112 -0.039915 6 Li dxx + 117 -0.039821 6 Li dzz 115 -0.035109 6 Li dyy + 102 -0.032426 6 Li s 73 0.025793 5 Li s + 131 0.025801 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750783D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588111 1 Li s 2 0.431295 1 Li s + 6 0.110830 1 Li s 14 -0.056895 1 Li s + 24 -0.048316 1 Li dxx 29 -0.048343 1 Li dzz + 27 -0.043778 1 Li dyy 10 0.035142 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.524945D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246707 3 H s 148 0.246144 8 H s + 42 0.190481 3 H s 149 0.191264 8 H s + 40 0.182785 3 H s 147 0.183074 8 H s + 14 -0.122551 1 Li s 73 0.058297 5 Li s + 131 0.058505 7 Li s 10 -0.048761 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.899622D-01 + MO Center= 3.2D-02, -1.3D+00, 3.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.265746 2 H s 52 0.263694 4 H s + 94 0.231215 6 Li s 6 0.198353 1 Li s + 31 0.167953 2 H s 51 0.166849 4 H s + 30 0.112906 2 H s 50 0.112191 4 H s + 123 0.112403 7 Li s 65 0.111769 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.603383D-01 + MO Center= 4.6D-02, -1.3D+00, 2.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.315123 2 H s 52 -0.316356 4 H s + 31 0.186937 2 H s 51 -0.187822 4 H s + 65 -0.160460 5 Li s 123 0.159513 7 Li s + 30 0.122389 2 H s 50 -0.122996 4 H s + 73 0.064415 5 Li s 131 -0.064602 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.666546D-01 + MO Center= -1.5D+00, -6.1D-01, -1.5D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.312458 1 Li s 102 -0.296473 6 Li s + 14 0.251708 1 Li s 6 0.226863 1 Li s + 65 0.221653 5 Li s 123 0.222428 7 Li s + 98 -0.189610 6 Li s 94 -0.146251 6 Li s + 66 -0.144137 5 Li px 7 -0.141785 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.450340D-01 + MO Center= -1.4D+00, -2.3D-01, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.481041 5 Li s 131 -0.481751 7 Li s + 123 -0.316020 7 Li s 65 0.314237 5 Li s + 127 -0.303865 7 Li s 69 0.302108 5 Li s + 124 0.158758 7 Li px 68 -0.155785 5 Li pz + 33 0.138897 2 H s 53 -0.138551 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.302992D-01 + MO Center= 6.0D-01, -4.9D-01, 5.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.707876 6 Li s 69 0.329494 5 Li s + 127 0.327590 7 Li s 14 -0.274739 1 Li s + 98 0.245927 6 Li s 94 0.244659 6 Li s + 6 -0.229752 1 Li s 10 -0.208625 1 Li s + 130 0.155720 7 Li pz 70 0.154809 5 Li px + + Vector 11 Occ=0.000000D+00 E=-1.212648D-01 + MO Center= -1.6D-01, -2.4D+00, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.913727 1 Li s 73 -0.992777 5 Li s + 131 -0.982865 7 Li s 98 0.470997 6 Li s + 102 0.292165 6 Li s 16 0.208727 1 Li py + 33 -0.201728 2 H s 53 -0.200151 4 H s + 10 0.196854 1 Li s 76 -0.182988 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.147556D-01 + MO Center= 3.9D-01, -8.2D-01, 3.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.445376 6 Li s 14 -0.484347 1 Li s + 73 -0.480255 5 Li s 131 -0.479594 7 Li s + 99 0.275014 6 Li px 101 0.272770 6 Li pz + 94 0.230595 6 Li s 10 0.219702 1 Li s + 103 -0.194133 6 Li px 105 -0.190316 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.122198D-01 + MO Center= 2.4D-01, -3.8D-01, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.017087 5 Li s 131 -2.023281 7 Li s + 17 0.673215 1 Li pz 15 -0.661631 1 Li px + 33 0.443164 2 H s 53 -0.445167 4 H s + 70 0.343947 5 Li px 130 -0.343022 7 Li pz + 76 0.292704 5 Li pz 132 -0.291236 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.465473D-02 + MO Center= -6.3D-01, -1.5D+00, -6.3D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.443232 5 Li py 129 -0.444001 7 Li py + 73 0.303311 5 Li s 131 -0.294563 7 Li s + 17 0.216131 1 Li pz 15 -0.214394 1 Li px + 133 -0.189070 7 Li py 75 0.187849 5 Li py + 99 -0.183703 6 Li px 101 0.184207 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.119276D-02 + MO Center= 6.2D-01, -6.8D-01, 6.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.363167 1 Li s 102 -2.327528 6 Li s + 100 -0.610822 6 Li py 43 0.593051 3 H s + 150 -0.594816 8 H s 104 -0.535509 6 Li py + 15 0.423254 1 Li px 17 0.414454 1 Li pz + 103 0.370939 6 Li px 105 0.362614 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.194850D-02 + MO Center= -9.2D-02, -3.4D-01, -8.9D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.044054 1 Li s 102 -0.659584 6 Li s + 33 -0.492882 2 H s 53 -0.494926 4 H s + 98 -0.383380 6 Li s 131 0.356673 7 Li s + 73 0.350064 5 Li s 72 0.306603 5 Li pz + 128 0.306751 7 Li px 99 -0.287241 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.839489D-02 + MO Center= -5.3D-01, -2.5D-01, -5.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.802716 6 Li s 127 -0.800673 7 Li s + 33 0.788849 2 H s 69 -0.791363 5 Li s + 53 0.766932 4 H s 12 -0.564085 1 Li py + 16 -0.540028 1 Li py 128 -0.507109 7 Li px + 72 -0.493448 5 Li pz 104 0.464379 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.563706D-02 + MO Center= 7.6D-01, -1.0D+00, 7.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.511151 4 H s 33 1.500739 2 H s + 101 -0.764879 6 Li pz 99 0.752278 6 Li px + 105 -0.591901 6 Li pz 103 0.574952 6 Li px + 73 -0.555351 5 Li s 131 0.546946 7 Li s + 72 0.541536 5 Li pz 128 -0.526993 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.116446D-02 + MO Center= -1.2D+00, -1.2D+00, -1.2D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.656390 1 Li s 102 -6.770233 6 Li s + 103 1.026219 6 Li px 105 1.010970 6 Li pz + 150 -0.800958 8 H s 16 0.707593 1 Li py + 15 0.648825 1 Li px 73 -0.645575 5 Li s + 131 -0.634500 7 Li s 17 0.630091 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.032350D-02 + MO Center= -9.3D-01, -2.3D-01, -9.1D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.445554 1 Li s 131 -4.910614 7 Li s + 73 -4.869597 5 Li s 102 1.741996 6 Li s + 98 1.079771 6 Li s 33 -1.030148 2 H s + 53 -1.024977 4 H s 76 -0.923317 5 Li pz + 132 -0.918279 7 Li px 104 0.833000 6 Li py + + Vector 21 Occ=0.000000D+00 E=-6.667276D-02 + MO Center= 5.4D-01, -1.8D+00, 5.8D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.682793 6 Li s 14 -1.614205 1 Li s + 98 -0.971572 6 Li s 150 0.665988 8 H s + 13 0.578285 1 Li pz 11 0.570319 1 Li px + 127 -0.560902 7 Li s 104 0.542851 6 Li py + 43 -0.536216 3 H s 69 -0.514647 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.567425D-02 + MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.904261 5 Li s 131 -2.855758 7 Li s + 69 -1.357930 5 Li s 127 1.339843 7 Li s + 74 -0.736589 5 Li px 134 0.713645 7 Li pz + 33 -0.318357 2 H s 53 0.319517 4 H s + 11 0.240966 1 Li px 76 0.231816 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.297471D-02 + MO Center= 1.1D-01, 3.1D-01, 1.6D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.396780 6 Li pz 103 1.367681 6 Li px + 17 1.095113 1 Li pz 15 -1.087862 1 Li px + 76 -1.043249 5 Li pz 132 1.039636 7 Li px + 73 -0.993206 5 Li s 134 0.927312 7 Li pz + 74 -0.906729 5 Li px 131 0.900213 7 Li s + + Vector 24 Occ=0.000000D+00 E=-5.998100D-02 + MO Center= -9.7D-01, 6.9D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.871795 1 Li s 73 -5.847265 5 Li s + 131 -5.861755 7 Li s 10 3.596884 1 Li s + 102 1.744985 6 Li s 76 -1.706402 5 Li pz + 132 -1.700626 7 Li px 134 1.434976 7 Li pz + 74 1.419681 5 Li px 69 -1.261855 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.749700D-02 + MO Center= 3.9D-02, -1.6D+00, 2.7D-02, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.011744 1 Li s 73 -7.695095 5 Li s + 131 -7.715230 7 Li s 102 5.260429 6 Li s + 134 1.612571 7 Li pz 74 1.591534 5 Li px + 16 1.557821 1 Li py 15 -1.407182 1 Li px + 17 -1.363848 1 Li pz 76 -1.054851 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.502725D-02 + MO Center= -1.1D-01, -4.1D-01, -9.2D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.999014 6 Li s 14 -12.202786 1 Li s + 131 -4.871373 7 Li s 73 -4.745916 5 Li s + 103 -3.973942 6 Li px 105 -3.934629 6 Li pz + 15 -3.369520 1 Li px 17 -3.219685 1 Li pz + 10 -2.895393 1 Li s 98 2.609063 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.326490D-02 + MO Center= -1.2D+00, -3.1D+00, -1.2D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.992849 5 Li s 17 -4.888882 1 Li pz + 131 4.802275 7 Li s 15 4.749806 1 Li px + 103 -1.705416 6 Li px 105 1.657339 6 Li pz + 74 1.058950 5 Li px 134 -1.020356 7 Li pz + 72 0.785252 5 Li pz 128 -0.786848 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.982041D-02 + MO Center= -9.6D-02, -1.4D+00, -9.6D-02, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.153830 1 Li pz 73 -4.118550 5 Li s + 15 4.043411 1 Li px 131 4.006882 7 Li s + 133 -1.580637 7 Li py 75 1.562747 5 Li py + 132 -0.982075 7 Li px 76 0.973708 5 Li pz + 103 -0.961768 6 Li px 105 0.917094 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.666238D-02 + MO Center= -2.5D-01, -1.5D+00, -2.5D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.184638 6 Li s 73 -5.727048 5 Li s + 131 -5.652873 7 Li s 14 3.271194 1 Li s + 132 -1.956623 7 Li px 76 -1.943324 5 Li pz + 16 1.447762 1 Li py 98 1.306907 6 Li s + 103 -1.237596 6 Li px 105 -1.210490 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.391147D-02 + MO Center= -6.0D-01, -2.1D+00, -6.1D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.954834 1 Li s 102 -10.427613 6 Li s + 131 -9.901658 7 Li s 73 -9.831181 5 Li s + 16 5.396860 1 Li py 17 3.671153 1 Li pz + 15 3.650491 1 Li px 76 -1.808464 5 Li pz + 10 1.780207 1 Li s 103 1.783744 6 Li px + + Vector 31 Occ=0.000000D+00 E=-3.623954D-02 + MO Center= 8.8D-02, -1.6D+00, 1.7D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.350360 6 Li s 73 -4.753267 5 Li s + 131 -3.901191 7 Li s 104 2.668206 6 Li py + 76 -2.647210 5 Li pz 132 -2.595970 7 Li px + 14 -1.973754 1 Li s 16 -1.815346 1 Li py + 10 1.581760 1 Li s 98 -1.477993 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.587231D-02 + MO Center= -5.2D-01, -1.3D+00, -6.0D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.690089 5 Li s 131 -40.795182 7 Li s + 17 16.999135 1 Li pz 15 -16.732108 1 Li px + 134 6.876504 7 Li pz 74 -6.823310 5 Li px + 75 -4.912409 5 Li py 133 4.879046 7 Li py + 76 3.734765 5 Li pz 132 -3.724335 7 Li px + + Vector 33 Occ=0.000000D+00 E=-3.311624D-02 + MO Center= -8.6D-01, -1.4D+00, -7.9D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 62.566986 1 Li s 131 -28.871682 7 Li s + 73 -28.666053 5 Li s 16 6.461045 1 Li py + 134 6.072995 7 Li pz 74 5.921962 5 Li px + 76 -4.245463 5 Li pz 132 -4.181038 7 Li px + 102 -3.801429 6 Li s 17 2.656312 1 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.199488D-02 + MO Center= 1.9D+00, -1.9D+00, 1.8D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.154839 6 Li px 105 -4.151148 6 Li pz + 131 3.799996 7 Li s 73 -3.260789 5 Li s + 74 -2.073630 5 Li px 134 1.972472 7 Li pz + 53 1.347227 4 H s 33 -1.325458 2 H s + 132 1.328215 7 Li px 101 1.250752 6 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.829384D-02 + MO Center= -1.2D+00, -1.1D+00, -1.0D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.637972 1 Li s 102 -37.402612 6 Li s + 73 -9.451886 5 Li s 15 8.594680 1 Li px + 17 7.304662 1 Li pz 103 6.815445 6 Li px + 105 6.350819 6 Li pz 131 -5.371139 7 Li s + 69 -2.218841 5 Li s 127 -2.127744 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.804102D-02 + MO Center= -1.4D+00, 3.1D-01, -1.6D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -35.570355 7 Li s 73 34.874270 5 Li s + 17 10.657887 1 Li pz 15 -9.589344 1 Li px + 132 -6.748460 7 Li px 76 6.704338 5 Li pz + 134 4.414279 7 Li pz 74 -4.209114 5 Li px + 75 -3.954337 5 Li py 133 3.947041 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.452608D-02 + MO Center= 8.2D-01, -8.8D-02, 8.1D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.010027 6 Li s 10 9.266069 1 Li s + 14 -8.326500 1 Li s 98 -3.728870 6 Li s + 69 -3.684597 5 Li s 127 -3.689990 7 Li s + 103 -3.131230 6 Li px 105 -3.095355 6 Li pz + 131 -3.094868 7 Li s 73 -3.024626 5 Li s + + Vector 38 Occ=0.000000D+00 E=-2.160178D-02 + MO Center= 1.4D-01, -6.4D-01, 1.1D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.817116 6 Li s 73 -17.432136 5 Li s + 131 -16.726347 7 Li s 103 -5.682751 6 Li px + 105 -5.625439 6 Li pz 10 -5.289411 1 Li s + 14 5.151199 1 Li s 76 -4.051581 5 Li pz + 132 -3.905441 7 Li px 16 2.846092 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.943778D-02 + MO Center= 7.1D-01, -3.0D-01, 6.8D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.201716 1 Li s 102 -16.968745 6 Li s + 98 -7.435268 6 Li s 33 3.088286 2 H s + 53 3.079830 4 H s 99 3.059360 6 Li px + 101 3.005286 6 Li pz 17 2.754374 1 Li pz + 15 2.638153 1 Li px 43 -2.594248 3 H s + + Vector 40 Occ=0.000000D+00 E=-1.712782D-02 + MO Center= -3.1D-01, 1.3D+00, -3.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.205542 7 Li s 73 17.918769 5 Li s + 17 7.911868 1 Li pz 15 -7.789160 1 Li px + 69 -6.136604 5 Li s 127 6.106902 7 Li s + 13 -4.152400 1 Li pz 11 4.077444 1 Li px + 134 3.535824 7 Li pz 74 -3.433425 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.509211D-02 + MO Center= 7.2D-01, 1.4D+00, 7.1D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.211694 1 Li s 73 -13.363734 5 Li s + 102 -13.371652 6 Li s 131 -13.125389 7 Li s + 16 5.033227 1 Li py 74 3.477395 5 Li px + 134 3.456875 7 Li pz 98 -2.911587 6 Li s + 103 2.305290 6 Li px 15 2.292055 1 Li px + + Vector 42 Occ=0.000000D+00 E= 3.606973D-03 + MO Center= -4.3D-01, -2.0D+00, -4.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.026253 5 Li s 131 -20.017331 7 Li s + 17 10.266418 1 Li pz 15 -10.012690 1 Li px + 133 2.959062 7 Li py 75 -2.933732 5 Li py + 134 2.801287 7 Li pz 74 -2.766821 5 Li px + 33 -2.361224 2 H s 53 2.286781 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.693671D-03 + MO Center= -5.7D-02, -7.0D-01, -6.1D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.116672 6 Li s 14 -8.124442 1 Li s + 69 -4.284163 5 Li s 127 -4.245810 7 Li s + 10 3.808733 1 Li s 53 2.196771 4 H s + 33 2.127692 2 H s 128 -1.897128 7 Li px + 72 -1.868069 5 Li pz 15 -1.825801 1 Li px + + Vector 44 Occ=0.000000D+00 E= 7.550792D-03 + MO Center= 1.2D-01, -2.1D+00, 1.1D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.803382 1 Li s 73 -15.189129 5 Li s + 131 -14.965783 7 Li s 102 13.281044 6 Li s + 98 -7.453850 6 Li s 10 4.012946 1 Li s + 76 -3.400731 5 Li pz 33 3.377126 2 H s + 53 3.338265 4 H s 132 -3.345536 7 Li px + + Vector 45 Occ=0.000000D+00 E= 1.211944D-02 + MO Center= 1.7D-01, 9.1D-01, 1.3D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.421879 1 Li s 102 -9.511311 6 Li s + 73 -9.388866 5 Li s 131 -9.209668 7 Li s + 10 -4.842451 1 Li s 98 3.296001 6 Li s + 15 2.776924 1 Li px 17 2.649152 1 Li pz + 103 2.153624 6 Li px 105 2.143484 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.366785D-02 + MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.466012 5 Li s 131 -2.123737 7 Li s + 13 1.644263 1 Li pz 11 -1.589927 1 Li px + 105 1.470455 6 Li pz 103 -1.430613 6 Li px + 72 0.917515 5 Li pz 128 -0.905443 7 Li px + 75 -0.880004 5 Li py 133 0.873416 7 Li py + + Vector 47 Occ=0.000000D+00 E= 1.879413D-02 + MO Center= -2.1D-01, -1.4D+00, -1.8D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.288940 5 Li s 131 -12.328854 7 Li s + 33 -6.915928 2 H s 53 6.873310 4 H s + 127 3.374953 7 Li s 69 -3.325108 5 Li s + 15 -2.951454 1 Li px 17 2.923660 1 Li pz + 76 2.271512 5 Li pz 132 -2.272299 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.053088D-02 + MO Center= -1.1D+00, -6.0D-01, -1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.564118 1 Li s 131 -9.406114 7 Li s + 73 -9.239054 5 Li s 10 -4.612673 1 Li s + 102 -4.485769 6 Li s 15 3.616565 1 Li px + 17 3.621724 1 Li pz 16 3.356690 1 Li py + 132 -2.393646 7 Li px 76 -2.378678 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.673658D-02 + MO Center= -2.8D-02, -1.1D+00, -9.2D-03, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.599563 6 Li s 14 -16.293185 1 Li s + 98 -9.835451 6 Li s 131 -4.492751 7 Li s + 73 -4.451906 5 Li s 103 -3.969759 6 Li px + 105 -3.874742 6 Li pz 10 3.678290 1 Li s + 69 3.171456 5 Li s 127 3.144245 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.766195D-02 + MO Center= -2.1D-01, -8.0D-01, -2.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.070658 6 Li pz 103 -1.997808 6 Li px + 101 -1.948011 6 Li pz 99 1.874226 6 Li px + 73 1.850335 5 Li s 131 -1.810263 7 Li s + 69 -1.348261 5 Li s 127 1.315612 7 Li s + 74 1.281281 5 Li px 128 1.277772 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.302412D-02 + MO Center= -3.2D-01, -7.6D-01, -3.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.937542 6 Li s 131 -4.349578 7 Li s + 73 -4.072074 5 Li s 98 3.436586 6 Li s + 14 3.253673 1 Li s 10 -2.240685 1 Li s + 100 1.999481 6 Li py 43 1.750336 3 H s + 72 -1.635605 5 Li pz 128 -1.629878 7 Li px + + Vector 52 Occ=0.000000D+00 E= 3.965742D-02 + MO Center= -5.6D-01, -5.5D-01, -5.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.057034 5 Li s 131 -31.891303 7 Li s + 17 11.125627 1 Li pz 15 -10.954771 1 Li px + 69 -4.596941 5 Li s 127 4.591910 7 Li s + 134 4.500767 7 Li pz 74 -4.452778 5 Li px + 76 4.195742 5 Li pz 132 -4.123354 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.160319D-02 + MO Center= -7.0D-01, -2.2D+00, -6.8D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.992113 1 Li s 131 -14.930069 7 Li s + 73 -14.698061 5 Li s 102 -12.588677 6 Li s + 10 -3.974641 1 Li s 33 3.903861 2 H s + 53 3.885577 4 H s 98 -3.216011 6 Li s + 16 3.175836 1 Li py 17 3.152942 1 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.149319D-02 + MO Center= -1.1D+00, -6.0D-01, -1.1D+00, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.138860 1 Li s 10 -8.331958 1 Li s + 131 -7.395917 7 Li s 73 -7.177945 5 Li s + 102 4.832398 6 Li s 127 3.994939 7 Li s + 69 3.914508 5 Li s 98 -3.596101 6 Li s + 12 -3.207142 1 Li py 16 2.748629 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.233698D-02 + MO Center= -1.3D-01, -1.7D+00, -1.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.257459 1 Li s 73 -9.032959 5 Li s + 131 -8.986669 7 Li s 10 -8.090482 1 Li s + 33 -6.325956 2 H s 53 -6.314094 4 H s + 98 5.266086 6 Li s 69 4.095362 5 Li s + 127 4.078898 7 Li s 102 -2.703007 6 Li s + + Vector 56 Occ=0.000000D+00 E= 5.727843D-02 + MO Center= 1.2D-01, -6.1D-01, 1.0D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.565330 5 Li s 131 -10.391169 7 Li s + 33 -4.598487 2 H s 53 4.565417 4 H s + 69 -4.093912 5 Li s 127 4.004822 7 Li s + 17 2.648743 1 Li pz 15 -2.627320 1 Li px + 76 2.324134 5 Li pz 132 -2.278357 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.444915D-02 + MO Center= -6.8D-01, -1.4D+00, -6.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.426203 2 H s 53 7.408614 4 H s + 14 -6.106557 1 Li s 102 5.632340 6 Li s + 10 -5.406609 1 Li s 11 -2.575799 1 Li px + 13 -2.511569 1 Li pz 127 -2.070634 7 Li s + 69 -2.036488 5 Li s 94 -1.358760 6 Li s + + Vector 58 Occ=0.000000D+00 E= 7.971098D-02 + MO Center= -8.6D-01, -1.1D+00, -8.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.813050 5 Li s 131 -6.670044 7 Li s + 69 -5.737969 5 Li s 127 5.732908 7 Li s + 13 -3.989804 1 Li pz 11 3.900805 1 Li px + 17 3.357770 1 Li pz 15 -3.291194 1 Li px + 130 -2.068873 7 Li pz 70 2.042186 5 Li px + + Vector 59 Occ=0.000000D+00 E= 8.188360D-02 + MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.228895 6 Li s 14 -8.519288 1 Li s + 150 -5.214923 8 H s 43 5.075891 3 H s + 73 -4.331204 5 Li s 131 -4.214353 7 Li s + 42 -2.731623 3 H s 103 -2.740561 6 Li px + 149 2.740062 8 H s 105 -2.719838 6 Li pz + + Vector 60 Occ=0.000000D+00 E= 9.320584D-02 + MO Center= 2.2D-01, -8.3D-01, 1.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.398215 1 Li s 98 -6.481741 6 Li s + 10 4.692480 1 Li s 131 -4.461547 7 Li s + 73 -4.381334 5 Li s 53 3.074288 4 H s + 33 3.040803 2 H s 69 -2.773719 5 Li s + 127 -2.697215 7 Li s 99 2.022082 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.104777D-01 + MO Center= -6.0D-01, -6.4D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.887466 7 Li s 73 1.841537 5 Li s + 33 1.228243 2 H s 53 -1.219879 4 H s + 52 1.034300 4 H s 32 -1.025139 2 H s + 13 -0.813559 1 Li pz 11 0.792046 1 Li px + 15 -0.708036 1 Li px 17 0.709164 1 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.188150D-01 + MO Center= -1.9D-01, -1.0D+00, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.930159 1 Li s 102 -2.866271 6 Li s + 53 2.724120 4 H s 33 2.651446 2 H s + 69 -1.140240 5 Li s 127 -1.141979 7 Li s + 94 -1.079274 6 Li s 15 0.815307 1 Li px + 17 0.783393 1 Li pz 68 -0.760271 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.271202D-01 + MO Center= -3.0D-02, -1.1D+00, -4.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.003613 2 H s 53 -4.923089 4 H s + 13 -1.400459 1 Li pz 11 1.365617 1 Li px + 95 0.638369 6 Li px 97 -0.640726 6 Li pz + 123 -0.633125 7 Li s 65 0.627688 5 Li s + 124 -0.615051 7 Li px 68 0.603837 5 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.447397D-01 + MO Center= -5.5D-01, -9.2D-01, -5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.962674 1 Li s 98 -1.800639 6 Li s + 53 1.754860 4 H s 33 1.745417 2 H s + 69 -1.370066 5 Li s 127 -1.362410 7 Li s + 6 -0.814145 1 Li s 99 0.693283 6 Li px + 101 0.686855 6 Li pz 86 0.592364 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 1.546501D-01 + MO Center= -6.7D-01, -6.8D-01, -6.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.919918 5 Li s 131 -3.875658 7 Li s + 33 -3.283542 2 H s 53 3.254379 4 H s + 17 1.749841 1 Li pz 15 -1.723655 1 Li px + 69 -1.279633 5 Li s 127 1.269592 7 Li s + 85 -0.847212 5 Li dxz 143 0.840615 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.675424D-01 + MO Center= -5.0D-01, -7.3D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.551287 1 Li s 98 -3.635233 6 Li s + 33 2.839463 2 H s 53 2.811667 4 H s + 69 -1.810331 5 Li s 127 -1.813100 7 Li s + 102 1.385145 6 Li s 12 1.123021 1 Li py + 84 1.080267 5 Li dxy 145 1.072979 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.752123D-01 + MO Center= 1.6D-01, -9.9D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.919827 6 Li dyz 113 -0.904445 6 Li dxy + 142 -0.872337 7 Li dxy 87 0.862063 5 Li dyz + 131 0.770014 7 Li s 73 -0.749765 5 Li s + 84 0.628668 5 Li dxy 145 -0.621931 7 Li dyz + 33 -0.617937 2 H s 53 0.594379 4 H s + + Vector 68 Occ=0.000000D+00 E= 1.980611D-01 + MO Center= -1.3D-01, -8.1D-01, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.673284 6 Li s 10 3.393875 1 Li s + 14 -3.008812 1 Li s 98 -2.471915 6 Li s + 33 1.595406 2 H s 53 1.580956 4 H s + 69 -0.991013 5 Li s 127 -0.981634 7 Li s + 11 0.871498 1 Li px 6 -0.853295 1 Li s + + Vector 69 Occ=0.000000D+00 E= 2.100183D-01 + MO Center= 7.3D-02, -1.3D+00, 7.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.372936 1 Li s 33 4.518523 2 H s + 53 4.480744 4 H s 69 -2.985914 5 Li s + 127 -2.990430 7 Li s 73 -2.548346 5 Li s + 131 -2.521319 7 Li s 98 -2.501865 6 Li s + 10 2.026882 1 Li s 114 1.585607 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.213286D-01 + MO Center= 3.4D-01, -1.2D+00, 3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.636815 6 Li s 14 -4.792866 1 Li s + 131 2.979513 7 Li s 73 2.877081 5 Li s + 53 -2.347750 4 H s 33 -2.266524 2 H s + 69 -1.689674 5 Li s 127 -1.660250 7 Li s + 10 1.525290 1 Li s 99 -1.465791 6 Li px + + Vector 71 Occ=0.000000D+00 E= 2.234527D-01 + MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -2.476928 5 Li s 33 2.376547 2 H s + 131 2.356007 7 Li s 53 -2.302925 4 H s + 15 1.629297 1 Li px 17 -1.632539 1 Li pz + 127 1.136799 7 Li s 69 -1.079857 5 Li s + 84 -0.993393 5 Li dxy 145 0.995672 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.450387D-01 + MO Center= -2.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.151666 2 H s 53 -2.957835 4 H s + 73 -2.310060 5 Li s 32 2.286735 2 H s + 52 -2.070981 4 H s 131 2.051273 7 Li s + 69 1.995205 5 Li s 127 -2.002525 7 Li s + 95 1.136340 6 Li px 97 -1.128691 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.452199D-01 + MO Center= -2.2D-01, -1.2D+00, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.451138 4 H s 98 -5.377342 6 Li s + 33 4.643490 2 H s 14 3.143698 1 Li s + 6 -1.880866 1 Li s 99 1.383878 6 Li px + 131 -1.301742 7 Li s 101 1.256899 6 Li pz + 52 1.131476 4 H s 7 -1.085888 1 Li px + + Vector 74 Occ=0.000000D+00 E= 2.597399D-01 + MO Center= -7.5D-01, -1.1D+00, -7.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.182025 1 Li dxx 29 -1.183234 1 Li dzz + 52 -1.161263 4 H s 32 1.124493 2 H s + 127 1.015709 7 Li s 69 -0.995698 5 Li s + 128 0.669894 7 Li px 72 -0.662453 5 Li pz + 83 0.641286 5 Li dxx 146 -0.641940 7 Li dzz + + Vector 75 Occ=0.000000D+00 E= 2.727029D-01 + MO Center= -4.7D-01, -9.5D-01, -4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.075541 1 Li s 102 -4.605244 6 Li s + 131 -2.213362 7 Li s 73 -2.199544 5 Li s + 10 1.909511 1 Li s 33 -1.667512 2 H s + 53 -1.638445 4 H s 25 1.240746 1 Li dxy + 28 1.232321 1 Li dyz 113 1.008229 6 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.855271D-01 + MO Center= 1.8D-01, -9.5D-01, 1.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.899855 1 Li s 33 4.823476 2 H s + 53 4.792814 4 H s 73 -4.335552 5 Li s + 131 -4.322213 7 Li s 32 4.242065 2 H s + 94 -4.261738 6 Li s 52 4.187206 4 H s + 10 -3.172574 1 Li s 95 2.712355 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.115165D-01 + MO Center= 3.0D-02, -1.1D+00, 2.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.481016 1 Li s 102 -8.369192 6 Li s + 10 -6.587913 1 Li s 94 3.803401 6 Li s + 98 3.580366 6 Li s 6 -3.520173 1 Li s + 7 -3.075949 1 Li px 9 -3.030027 1 Li pz + 95 -2.892828 6 Li px 97 -2.827685 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.129332D-01 + MO Center= -1.2D-01, -1.1D+00, -1.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.179613 5 Li s 131 -7.148514 7 Li s + 33 -5.976381 2 H s 53 5.994333 4 H s + 32 -5.235912 2 H s 52 5.251938 4 H s + 68 -3.092539 5 Li pz 97 3.095399 6 Li pz + 65 -3.072197 5 Li s 124 3.048998 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.444424D-01 + MO Center= 1.4D-01, -4.2D-01, 1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.958909 6 Li s 131 -3.038861 7 Li s + 73 -2.988240 5 Li s 26 2.815098 1 Li dxz + 123 2.784111 7 Li s 65 2.767492 5 Li s + 94 -2.765723 6 Li s 10 -2.202258 1 Li s + 98 -2.101844 6 Li s 127 2.010586 7 Li s + + Vector 80 Occ=0.000000D+00 E= 3.549816D-01 + MO Center= -1.5D-02, 1.7D+00, 1.4D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.651114 1 Li s 131 -4.232179 7 Li s + 73 -4.183515 5 Li s 6 -2.695779 1 Li s + 10 -2.040530 1 Li s 127 1.899244 7 Li s + 69 1.844016 5 Li s 33 -1.783649 2 H s + 102 -1.790765 6 Li s 53 -1.759354 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.582768D-01 + MO Center= -7.3D-01, -8.3D-01, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.454443 5 Li s 131 -6.309713 7 Li s + 17 2.337962 1 Li pz 15 -2.293277 1 Li px + 9 -2.263002 1 Li pz 7 2.219382 1 Li px + 69 -1.912421 5 Li s 28 -1.888283 1 Li dyz + 65 -1.885088 5 Li s 25 1.869158 1 Li dxy + + Vector 82 Occ=0.000000D+00 E= 3.670939D-01 + MO Center= -2.8D-01, 9.2D-03, -2.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.447969 1 Li s 6 2.013914 1 Li s + 98 -1.829228 6 Li s 123 1.388234 7 Li s + 65 1.320010 5 Li s 33 1.287535 2 H s + 14 -1.271148 1 Li s 102 1.261817 6 Li s + 53 1.242551 4 H s 27 -1.187104 1 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.693449D-01 + MO Center= -4.1D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.570640 7 Li s 73 8.518339 5 Li s + 17 2.464238 1 Li pz 15 -2.425291 1 Li px + 53 -2.069189 4 H s 33 2.046887 2 H s + 123 1.920578 7 Li s 65 -1.881911 5 Li s + 9 -1.640982 1 Li pz 7 1.593522 1 Li px + + Vector 84 Occ=0.000000D+00 E= 3.818739D-01 + MO Center= -3.0D-01, -9.9D-01, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.012594 1 Li s 102 -4.002112 6 Li s + 73 -3.851449 5 Li s 131 -3.848865 7 Li s + 32 1.685924 2 H s 52 1.664748 4 H s + 94 -1.363989 6 Li s 16 1.194116 1 Li py + 98 -1.196761 6 Li s 15 1.011820 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.860591D-01 + MO Center= -3.9D-02, -8.4D-01, -5.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.544316 7 Li s 73 1.532161 5 Li s + 33 1.105630 2 H s 53 -1.074831 4 H s + 9 0.743398 1 Li pz 7 -0.729323 1 Li px + 66 -0.724911 5 Li px 126 0.720616 7 Li pz + 141 -0.608625 7 Li dxx 88 0.605149 5 Li dzz + + Vector 86 Occ=0.000000D+00 E= 3.942406D-01 + MO Center= -6.8D-02, -5.0D-01, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.363639 7 Li s 14 -1.635832 1 Li s + 7 1.520837 1 Li px 83 -1.080013 5 Li dxx + 126 -1.069998 7 Li pz 97 1.036637 6 Li pz + 65 1.016347 5 Li s 33 0.983196 2 H s + 94 0.903423 6 Li s 68 -0.887314 5 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.942674D-01 + MO Center= -4.2D-01, -9.5D-01, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.733586 1 Li s 73 -2.802428 5 Li s + 94 -2.134017 6 Li s 53 -1.980498 4 H s + 33 -1.810849 2 H s 131 -1.603649 7 Li s + 112 1.538961 6 Li dxx 115 1.505567 6 Li dyy + 117 1.493259 6 Li dzz 9 -1.434901 1 Li pz + + Vector 88 Occ=0.000000D+00 E= 4.002423D-01 + MO Center= -1.6D-01, -5.5D-01, -1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.951108 2 H s 53 2.923888 4 H s + 98 -1.923344 6 Li s 26 1.197694 1 Li dxz + 69 -1.033355 5 Li s 95 1.027573 6 Li px + 127 -1.032557 7 Li s 97 1.014292 6 Li pz + 125 0.982056 7 Li py 67 0.976280 5 Li py + + Vector 89 Occ=0.000000D+00 E= 4.069385D-01 + MO Center= 2.0D-01, -9.9D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.600383 1 Li s 102 -3.662369 6 Li s + 10 -1.461845 1 Li s 73 -1.373288 5 Li s + 131 -1.369628 7 Li s 6 -1.352420 1 Li s + 96 1.238619 6 Li py 7 -1.030659 1 Li px + 9 -1.008782 1 Li pz 112 0.924394 6 Li dxx + + Vector 90 Occ=0.000000D+00 E= 4.206014D-01 + MO Center= -7.7D-01, -9.4D-01, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.681492 1 Li pz 7 2.609726 1 Li px + 33 -2.259194 2 H s 53 2.241787 4 H s + 146 1.927571 7 Li dzz 83 -1.913491 5 Li dxx + 126 -1.836592 7 Li pz 66 1.819684 5 Li px + 73 -1.723977 5 Li s 131 1.700770 7 Li s + + Vector 91 Occ=0.000000D+00 E= 4.250838D-01 + MO Center= -6.8D-02, -1.4D+00, -6.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.419003 1 Li s 26 -4.146803 1 Li dxz + 7 -3.066109 1 Li px 95 -2.994248 6 Li px + 9 -2.969436 1 Li pz 97 -2.943851 6 Li pz + 114 2.596652 6 Li dxz 112 2.579672 6 Li dxx + 117 2.537593 6 Li dzz 131 -2.471877 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.467313D-01 + MO Center= -8.3D-01, -1.7D+00, -8.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.567870 1 Li s 73 -2.829292 5 Li s + 131 -2.838799 7 Li s 32 -2.037510 2 H s + 52 -1.996709 4 H s 8 -1.931537 1 Li py + 102 -1.691955 6 Li s 6 -1.236805 1 Li s + 26 1.212078 1 Li dxz 4 1.125069 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.572771D-01 + MO Center= -1.3D-02, -8.2D-01, -3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.131296 2 H s 52 -3.919948 4 H s + 9 -3.853935 1 Li pz 7 3.756949 1 Li px + 95 2.437552 6 Li px 97 -2.391385 6 Li pz + 127 -2.122932 7 Li s 69 2.098960 5 Li s + 65 1.867767 5 Li s 123 -1.834919 7 Li s + + Vector 94 Occ=0.000000D+00 E= 4.630961D-01 + MO Center= -4.0D-01, -1.2D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.226807 4 H s 32 5.002359 2 H s + 53 2.746980 4 H s 33 2.717095 2 H s + 98 -2.348438 6 Li s 68 -2.243002 5 Li pz + 124 -2.253866 7 Li px 102 1.957907 6 Li s + 141 -1.902427 7 Li dxx 88 -1.871003 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.713704D-01 + MO Center= 4.0D-01, 3.0D+00, 4.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.667809 7 Li s 9 -1.655026 1 Li pz + 7 1.640507 1 Li px 73 1.643333 5 Li s + 52 -1.555189 4 H s 32 1.505307 2 H s + 127 1.069484 7 Li s 69 -1.043088 5 Li s + 97 -0.884274 6 Li pz 95 0.865382 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.772774D-01 + MO Center= -3.8D-01, -1.5D-01, -3.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.777866 1 Li dzz 24 3.753584 1 Li dxx + 6 -2.769419 1 Li s 27 2.120141 1 Li dyy + 9 1.985389 1 Li pz 7 1.967712 1 Li px + 10 -1.925188 1 Li s 95 1.784896 6 Li px + 97 1.784303 6 Li pz 112 -1.622466 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 4.995196D-01 + MO Center= -1.4D-01, -1.4D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.934926 2 H s 52 -4.880225 4 H s + 124 -2.043245 7 Li px 68 2.027348 5 Li pz + 141 -1.785701 7 Li dxx 88 1.768967 5 Li dzz + 131 1.614078 7 Li s 73 -1.602089 5 Li s + 87 -1.272037 5 Li dyz 142 1.274712 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.118156D-01 + MO Center= 1.2D-01, 1.6D+00, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.338035 6 Li s 33 -2.738136 2 H s + 53 -2.741081 4 H s 29 -2.341706 1 Li dzz + 24 -2.321473 1 Li dxx 102 -1.751736 6 Li s + 32 1.651852 2 H s 52 1.632978 4 H s + 14 -1.548362 1 Li s 73 1.470496 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.264407D-01 + MO Center= 3.7D-01, 2.6D+00, 3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.557034 6 Li s 14 -5.859454 1 Li s + 42 -3.467429 3 H s 149 3.278637 8 H s + 43 3.035351 3 H s 150 -2.946548 8 H s + 103 -1.249398 6 Li px 105 -1.235661 6 Li pz + 32 -1.223268 2 H s 52 -1.224822 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.538489D-01 + MO Center= 4.0D-02, 1.1D-01, 3.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.664735 6 Li s 95 2.643292 6 Li px + 26 2.599824 1 Li dxz 97 2.602454 6 Li pz + 14 -2.510323 1 Li s 98 2.131400 6 Li s + 33 -2.098073 2 H s 53 -2.098691 4 H s + 149 2.009541 8 H s 65 -1.996560 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.821391D-01 + MO Center= -4.5D-01, -1.4D+00, -4.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.578138 2 H s 9 -2.555317 1 Li pz + 52 2.562945 4 H s 7 2.511933 1 Li px + 53 -2.086535 4 H s 33 2.061866 2 H s + 131 1.979283 7 Li s 65 -1.954543 5 Li s + 73 -1.960070 5 Li s 123 1.958153 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.893494D-01 + MO Center= -7.3D-03, -1.3D+00, -1.4D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.054043 6 Li s 14 3.164991 1 Li s + 33 2.904299 2 H s 53 2.898224 4 H s + 98 -2.866767 6 Li s 6 2.837871 1 Li s + 32 -2.654406 2 H s 52 -2.652481 4 H s + 73 -2.643354 5 Li s 131 -2.630445 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.132992D-01 + MO Center= 1.9D-01, -1.1D+00, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.309229 2 H s 52 -3.314074 4 H s + 73 1.313915 5 Li s 131 -1.307622 7 Li s + 69 -1.216873 5 Li s 127 1.218140 7 Li s + 65 1.190306 5 Li s 123 -1.189809 7 Li s + 97 -0.970185 6 Li pz 95 0.945505 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.321017D-01 + MO Center= 1.2D-01, -1.2D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.667645 6 Li s 32 -2.288024 2 H s + 52 -2.261254 4 H s 14 1.408979 1 Li s + 123 1.230722 7 Li s 95 -1.223579 6 Li px + 65 1.207936 5 Li s 97 -1.202857 6 Li pz + 98 -1.170957 6 Li s 124 0.911066 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.761562D-01 + MO Center= -2.0D-01, -1.4D+00, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.830690 2 H s 52 -2.796065 4 H s + 9 -2.409757 1 Li pz 7 2.384053 1 Li px + 24 1.438959 1 Li dxx 29 -1.422273 1 Li dzz + 25 0.889943 1 Li dxy 28 -0.890335 1 Li dyz + 69 0.893053 5 Li s 127 -0.881910 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.120941D-01 + MO Center= 6.8D-02, -1.2D+00, 2.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.075587 7 Li s 65 -1.021906 5 Li s + 32 -0.967981 2 H s 52 0.816659 4 H s + 69 -0.814282 5 Li s 127 0.803924 7 Li s + 37 0.717886 2 H px 59 -0.674042 4 H pz + 112 -0.660518 6 Li dxx 117 0.656195 6 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.129456D-01 + MO Center= 3.5D-01, 1.6D+00, 2.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.359402 6 Li s 6 1.241086 1 Li s + 14 -1.208026 1 Li s 52 -1.093027 4 H s + 53 0.953794 4 H s 32 -0.939859 2 H s + 33 0.911956 2 H s 98 -0.879942 6 Li s + 7 0.802163 1 Li px 9 0.713153 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.303249D-01 + MO Center= 2.3D-01, 1.2D+00, 2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.785164 4 H s 32 1.769960 2 H s + 33 -1.246622 2 H s 53 -1.248081 4 H s + 6 -1.176518 1 Li s 98 0.828990 6 Li s + 65 -0.820332 5 Li s 123 -0.793886 7 Li s + 27 0.638109 1 Li dyy 102 -0.582365 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.406111D-01 + MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.857332 3 H px 49 -0.855430 3 H pz + 154 -0.849373 8 H px 156 0.846945 8 H pz + 131 -0.568245 7 Li s 73 0.559659 5 Li s + 69 -0.232595 5 Li s 127 0.222444 7 Li s + 15 -0.126067 1 Li px 17 0.125828 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.501909D-01 + MO Center= 4.8D-01, 3.1D+00, 4.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.011016 6 Li s 48 -1.146321 3 H py + 155 1.143099 8 H py 102 -1.049654 6 Li s + 10 -1.028678 1 Li s 14 0.960396 1 Li s + 52 0.940065 4 H s 32 0.921372 2 H s + 33 -0.832994 2 H s 53 -0.834656 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.862942D-01 + MO Center= 1.2D-02, -1.1D+00, 8.6D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.620906 6 Li s 65 -1.284383 5 Li s + 123 -1.272275 7 Li s 33 1.175061 2 H s + 53 1.162057 4 H s 115 -1.012769 6 Li dyy + 127 -0.703542 7 Li s 69 -0.692001 5 Li s + 59 -0.673554 4 H pz 37 -0.669350 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.120234D+00 + MO Center= -7.3D-01, -4.5D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.083190 7 Li dyz 78 1.057716 5 Li dxy + 79 0.726975 5 Li dxz 137 -0.712601 7 Li dxz + 145 0.502737 7 Li dyz 84 -0.488399 5 Li dxy + 85 -0.411985 5 Li dxz 143 0.405652 7 Li dxz + 13 -0.342486 1 Li pz 11 0.338765 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127460D+00 + MO Center= -6.8D-01, -4.9D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.220201 1 Li s 6 -2.838117 1 Li s + 78 -1.361442 5 Li dxy 139 -1.345266 7 Li dyz + 73 -1.312847 5 Li s 131 -1.306853 7 Li s + 27 0.899082 1 Li dyy 84 0.801736 5 Li dxy + 145 0.795003 7 Li dyz 98 -0.607326 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.133185D+00 + MO Center= -6.9D-01, -4.8D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.865513 7 Li dxz 79 0.829441 5 Li dxz + 77 0.580821 5 Li dxx 140 -0.574129 7 Li dzz + 143 0.445777 7 Li dxz 85 -0.426603 5 Li dxz + 136 0.375069 7 Li dxy 81 -0.366826 5 Li dyz + 138 0.362430 7 Li dyy 80 -0.357989 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.144301D+00 + MO Center= -1.9D-01, -7.6D-01, -2.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.187999 1 Li s 10 1.176843 1 Li s + 98 -1.138097 6 Li s 94 -0.795407 6 Li s + 137 -0.735698 7 Li dxz 79 -0.730077 5 Li dxz + 107 -0.713375 6 Li dxy 110 -0.702459 6 Li dyz + 14 -0.663861 1 Li s 52 -0.480852 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.152633D+00 + MO Center= 6.4D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.813388 1 Li s 94 -2.981647 6 Li s + 98 -2.000306 6 Li s 102 1.927850 6 Li s + 33 1.819215 2 H s 53 1.735919 4 H s + 123 -1.517207 7 Li s 65 -1.443227 5 Li s + 10 1.257254 1 Li s 32 1.185845 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.153446D+00 + MO Center= -2.4D-01, -8.1D-01, -2.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.884344 1 Li s 10 2.473164 1 Li s + 65 -2.141788 5 Li s 123 -2.138538 7 Li s + 27 -1.474708 1 Li dyy 98 -1.348614 6 Li s + 24 -1.165054 1 Li dxx 29 -1.159257 1 Li dzz + 94 -1.014940 6 Li s 14 -0.975579 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.155527D+00 + MO Center= 2.2D-01, -9.8D-01, 1.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.388574 6 Li s 115 -1.481424 6 Li dyy + 14 -1.401015 1 Li s 10 1.174875 1 Li s + 53 -1.178336 4 H s 33 -1.121140 2 H s + 98 0.988320 6 Li s 131 0.986650 7 Li s + 73 0.952549 5 Li s 112 -0.945790 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.158637D+00 + MO Center= -1.1D-01, -8.1D-01, -6.6D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.171418 5 Li s 123 -2.089293 7 Li s + 53 -1.877688 4 H s 33 1.843473 2 H s + 52 -1.132255 4 H s 32 1.079063 2 H s + 73 -0.938343 5 Li s 131 0.906593 7 Li s + 146 0.842388 7 Li dzz 81 0.833703 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.171439D+00 + MO Center= -3.7D-01, -7.0D-01, -3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.594940 2 H s 53 -1.587531 4 H s + 65 -1.238317 5 Li s 123 1.228949 7 Li s + 32 1.156276 2 H s 52 -1.144553 4 H s + 86 0.885352 5 Li dyy 144 -0.889692 7 Li dyy + 97 -0.715191 6 Li pz 95 0.697464 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.175614D+00 + MO Center= 7.7D-01, -1.3D+00, 7.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.508515 5 Li s 131 -1.500478 7 Li s + 110 1.255632 6 Li dyz 107 -1.234709 6 Li dxy + 33 -1.202978 2 H s 53 1.155944 4 H s + 127 1.131810 7 Li s 69 -1.104460 5 Li s + 32 -1.086215 2 H s 52 1.067243 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.176172D+00 + MO Center= 4.8D-01, -1.2D+00, 4.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.996862 1 Li s 123 -1.794039 7 Li s + 65 -1.782628 5 Li s 6 -1.747779 1 Li s + 108 -1.631519 6 Li dxz 53 1.565119 4 H s + 33 1.520142 2 H s 114 1.427547 6 Li dxz + 94 0.994328 6 Li s 98 -0.956003 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.186333D+00 + MO Center= -6.8D-01, -5.2D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.221357 5 Li s 123 -2.215824 7 Li s + 73 -1.572740 5 Li s 131 1.568218 7 Li s + 69 0.967251 5 Li s 127 -0.966302 7 Li s + 32 0.852795 2 H s 52 -0.849706 4 H s + 81 0.747834 5 Li dyz 136 -0.734755 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.200805D+00 + MO Center= -4.5D-01, -6.6D-01, -4.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.921668 6 Li s 10 1.497449 1 Li s + 33 -1.386975 2 H s 53 -1.380843 4 H s + 14 -1.037864 1 Li s 65 -1.021723 5 Li s + 123 -1.017280 7 Li s 94 0.900708 6 Li s + 95 -0.826838 6 Li px 73 0.817616 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.217830D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.543309 6 Li s 65 -2.111874 5 Li s + 123 -2.082940 7 Li s 112 -1.680922 6 Li dxx + 117 -1.685330 6 Li dzz 115 -1.606314 6 Li dyy + 10 -1.402922 1 Li s 26 -1.292526 1 Li dxz + 20 1.202852 1 Li dxz 6 -1.130168 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.249629D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.380799 1 Li dxy 22 -1.359163 1 Li dyz + 10 1.309965 1 Li s 94 -1.197141 6 Li s + 32 0.915073 2 H s 52 0.916263 4 H s + 65 -0.864196 5 Li s 123 -0.857945 7 Li s + 25 0.836355 1 Li dxy 28 0.823674 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275115D+00 + MO Center= -9.4D-01, -1.5D+00, -9.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.618752 5 Li s 123 -1.613907 7 Li s + 32 -1.236163 2 H s 52 1.241020 4 H s + 9 1.095615 1 Li pz 7 -1.071907 1 Li px + 28 1.056106 1 Li dyz 25 -1.040368 1 Li dxy + 73 -0.986434 5 Li s 131 0.987013 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.294258D+00 + MO Center= -8.1D-01, -1.3D+00, -8.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.405352 6 Li s 65 -2.870680 5 Li s + 123 -2.799559 7 Li s 14 -2.269358 1 Li s + 20 1.367179 1 Li dxz 26 -1.304095 1 Li dxz + 115 -1.090346 6 Li dyy 112 -1.050001 6 Li dxx + 117 -1.048723 6 Li dzz 88 1.000449 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.310501D+00 + MO Center= -9.1D-01, -1.4D+00, -9.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.136620 5 Li s 123 -3.144700 7 Li s + 131 1.315788 7 Li s 73 -1.303050 5 Li s + 28 1.176544 1 Li dyz 25 -1.164579 1 Li dxy + 22 -1.104859 1 Li dyz 19 1.094082 1 Li dxy + 9 0.930347 1 Li pz 7 -0.918110 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.333650D+00 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.788096 3 H s 148 -6.785858 8 H s + 47 2.906421 3 H px 49 2.905526 3 H pz + 154 2.906268 8 H px 156 2.905481 8 H pz + 102 -1.825106 6 Li s 14 1.371268 1 Li s + 149 -1.040058 8 H s 42 1.029690 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.389952D+00 + MO Center= -1.8D-01, -1.1D+00, -2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.723488 5 Li s 123 2.694273 7 Li s + 83 -1.143301 5 Li dxx 94 -1.135442 6 Li s + 146 -1.130527 7 Li dzz 26 -1.106130 1 Li dxz + 86 -1.052703 5 Li dyy 144 -1.041409 7 Li dyy + 82 -0.919822 5 Li dzz 135 -0.907776 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.439043D+00 + MO Center= -8.8D-03, -1.0D+00, 4.9D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -7.575417 7 Li s 65 7.526455 5 Li s + 146 2.800710 7 Li dzz 83 -2.781274 5 Li dxx + 144 2.640683 7 Li dyy 86 -2.626049 5 Li dyy + 88 -2.558837 5 Li dzz 141 2.569995 7 Li dxx + 135 1.657322 7 Li dxx 82 -1.648012 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.484576D+00 + MO Center= -3.5D-01, -9.7D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.255069 5 Li s 123 11.287523 7 Li s + 6 10.650163 1 Li s 94 10.412723 6 Li s + 88 -4.016818 5 Li dzz 141 -4.023301 7 Li dxx + 86 -3.789381 5 Li dyy 144 -3.797810 7 Li dyy + 83 -3.766821 5 Li dxx 112 -3.765227 6 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.509883D+00 + MO Center= -5.4D-01, -5.8D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.511545 7 Li s 65 13.433111 5 Li s + 141 4.643030 7 Li dxx 88 -4.618587 5 Li dzz + 146 4.443988 7 Li dzz 83 -4.414784 5 Li dxx + 86 -4.343078 5 Li dyy 144 4.364447 7 Li dyy + 77 -2.374065 5 Li dxx 140 2.383641 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.532592D+00 + MO Center= 5.4D-01, -1.2D+00, 5.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.989181 6 Li s 65 -8.560493 5 Li s + 123 -8.428177 7 Li s 112 -6.724997 6 Li dxx + 117 -6.712552 6 Li dzz 115 -6.098661 6 Li dyy + 109 -3.528604 6 Li dyy 90 -3.318162 6 Li s + 88 3.009131 5 Li dzz 106 -2.984823 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602031D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.870112 1 Li s 24 -7.437801 1 Li dxx + 29 -7.445481 1 Li dzz 27 -6.698164 1 Li dyy + 65 -6.270846 5 Li s 123 -6.238243 7 Li s + 94 -5.310939 6 Li s 21 -3.749972 1 Li dyy + 2 -3.625324 1 Li s 18 -3.353963 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.234662D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.332848 1 Li s 148 1.473723 8 H s + 41 1.396036 3 H s 131 -1.222646 7 Li s + 73 -1.213691 5 Li s 102 -1.136724 6 Li s + 147 -1.131870 8 H s 40 -1.105293 3 H s + 42 -1.063567 3 H s 149 -1.060549 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.360243D+00 + MO Center= 5.5D-01, 3.7D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.729305 3 H s 148 -3.702509 8 H s + 102 3.597805 6 Li s 14 -2.126552 1 Li s + 42 -2.088040 3 H s 149 2.064331 8 H s + 43 1.582929 3 H s 150 -1.588025 8 H s + 40 -1.103114 3 H s 147 1.083538 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.381251D+00 + MO Center= 1.3D-01, -1.3D+00, 9.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.289842 4 H s 32 3.263086 2 H s + 51 -2.032772 4 H s 31 -2.015055 2 H s + 53 -1.447002 4 H s 33 -1.433487 2 H s + 50 1.173313 4 H s 30 1.162989 2 H s + 98 1.134451 6 Li s 117 -0.594383 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.404685D+00 + MO Center= 1.2D-01, -1.4D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.584249 2 H s 52 -3.547223 4 H s + 31 -2.050328 2 H s 51 2.031338 4 H s + 30 1.174938 2 H s 50 -1.164318 4 H s + 33 -0.947825 2 H s 53 0.946716 4 H s + 95 0.837901 6 Li px 97 -0.839772 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237716D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.565881 3 H s 148 0.565784 8 H s + 44 0.519344 3 H px 46 0.519144 3 H pz + 151 -0.517855 8 H px 153 -0.517755 8 H pz + 47 -0.387484 3 H px 49 -0.387359 3 H pz + 154 0.386284 8 H px 156 0.386189 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.534956D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594528 8 H px 153 -0.594390 8 H pz + 44 0.585578 3 H px 46 -0.585605 3 H pz + 127 -0.345852 7 Li s 69 0.339691 5 Li s + 154 -0.288982 8 H px 156 0.288864 8 H pz + 47 -0.285578 3 H px 49 0.285636 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.557721D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.896850 6 Li s 45 0.837681 3 H py + 152 0.832366 8 H py 33 0.578468 2 H s + 53 0.580013 4 H s 94 -0.445438 6 Li s + 48 -0.418449 3 H py 155 -0.416360 8 H py + 102 0.348623 6 Li s 123 -0.336530 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.719303D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.850800 2 H s 52 -0.850984 4 H s + 35 -0.843618 2 H py 55 0.841539 4 H py + 38 0.548621 2 H py 58 -0.547203 4 H py + 97 -0.293028 6 Li pz 95 0.288207 6 Li px + 68 0.286531 5 Li pz 124 -0.284899 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.746110D+00 + MO Center= 1.3D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.857875 2 H py 55 -0.857403 4 H py + 32 0.786546 2 H s 52 0.781538 4 H s + 38 0.575165 2 H py 58 0.574752 4 H py + 33 0.433221 2 H s 53 0.430741 4 H s + 95 0.415973 6 Li px 97 0.408008 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.827962D+00 + MO Center= 1.1D-01, -1.3D+00, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.507126 1 Li s 54 -0.864962 4 H px + 36 -0.835256 2 H pz 14 -0.783814 1 Li s + 57 0.654597 4 H px 52 -0.644039 4 H s + 39 0.632167 2 H pz 10 -0.608856 1 Li s + 32 -0.611312 2 H s 7 0.570897 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.838867D+00 + MO Center= 8.2D-02, -1.4D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.994392 2 H s 52 -0.979204 4 H s + 36 0.908487 2 H pz 54 -0.883984 4 H px + 9 -0.837413 1 Li pz 7 0.807595 1 Li px + 39 -0.695636 2 H pz 57 0.676768 4 H px + 13 0.413112 1 Li pz 11 -0.398139 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.843821D+00 + MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.648184 3 H px 46 -0.647390 3 H pz + 151 -0.639436 8 H px 153 0.638708 8 H pz + 47 -0.471435 3 H px 49 0.470845 3 H pz + 154 0.466052 8 H px 156 -0.465530 8 H pz + 131 0.169802 7 Li s 73 -0.165940 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848842D+00 + MO Center= 5.5D-01, 3.6D+00, 5.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.903265 8 H py 45 0.898663 3 H py + 155 0.662762 8 H py 48 -0.659395 3 H py + 98 0.551359 6 Li s 6 -0.353165 1 Li s + 10 -0.302871 1 Li s 14 0.247380 1 Li s + 102 -0.205492 6 Li s 33 -0.156452 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.977839D+00 + MO Center= 3.6D-01, -1.4D+00, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.378604 6 Li s 65 -1.039265 5 Li s + 56 0.900977 4 H pz 123 -0.831380 7 Li s + 59 -0.803882 4 H pz 34 0.738455 2 H px + 115 -0.675255 6 Li dyy 37 -0.658814 2 H px + 14 0.548169 1 Li s 112 -0.506882 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.980067D+00 + MO Center= -9.3D-02, -1.3D+00, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.273387 7 Li s 65 -1.098270 5 Li s + 34 -0.961242 2 H px 37 0.858985 2 H px + 56 0.811713 4 H pz 59 -0.724781 4 H pz + 73 0.374548 5 Li s 131 -0.357103 7 Li s + 144 -0.326365 7 Li dyy 146 -0.312047 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.305542D+00 + MO Center= -2.3D-01, -8.9D-01, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.825680 5 Li s 123 2.822675 7 Li s + 94 2.797757 6 Li s 6 -1.724963 1 Li s + 60 -0.876927 5 Li s 118 -0.876042 7 Li s + 89 -0.863769 6 Li s 83 -0.715827 5 Li dxx + 86 -0.713792 5 Li dyy 115 -0.714286 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338741D+00 + MO Center= -6.9D-01, -4.7D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.359801 5 Li s 123 -3.360722 7 Li s + 73 1.155423 5 Li s 131 -1.152317 7 Li s + 60 -1.136244 5 Li s 118 1.135919 7 Li s + 61 0.886226 5 Li s 119 -0.885702 7 Li s + 86 -0.871856 5 Li dyy 144 0.872390 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384805D+00 + MO Center= -2.8D-01, -1.1D+00, -2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.486140 1 Li s 65 1.787521 5 Li s + 123 1.785053 7 Li s 94 -1.737289 6 Li s + 14 1.094750 1 Li s 102 -1.052917 6 Li s + 1 -0.886536 1 Li s 89 0.858365 6 Li s + 90 -0.780813 6 Li s 60 -0.722133 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.415884D+00 + MO Center= -1.4D-01, -1.5D+00, -1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.559956 1 Li s 94 2.600970 6 Li s + 1 -1.203770 1 Li s 14 1.114462 1 Li s + 89 -1.018256 6 Li s 2 0.942880 1 Li s + 24 -0.921669 1 Li dxx 27 -0.923804 1 Li dyy + 29 -0.920945 1 Li dzz 90 0.854256 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.043558D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.711893 3 H s 148 -1.712072 8 H s + 102 -1.165282 6 Li s 47 0.954561 3 H px + 49 0.954275 3 H pz 154 0.954817 8 H px + 156 0.954523 8 H pz 44 -0.833443 3 H px + 46 -0.833188 3 H pz 151 -0.833875 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781953D+00 + MO Center= -2.8D+00, -4.5D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586872 7 Li s 119 0.437429 7 Li s + 123 0.075502 7 Li s 131 -0.043147 7 Li s + 73 0.035951 5 Li s 141 -0.034245 7 Li dxx + 146 -0.033537 7 Li dzz 144 -0.032268 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781771D+00 + MO Center= 1.4D+00, -4.3D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586869 5 Li s 61 0.437432 5 Li s + 65 0.075395 5 Li s 73 -0.043410 5 Li s + 131 0.036312 7 Li s 88 -0.034285 5 Li dzz + 83 -0.033460 5 Li dxx 86 -0.032275 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.771062D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587246 6 Li s 90 0.435448 6 Li s + 94 0.083644 6 Li s 112 -0.040455 6 Li dxx + 117 -0.040382 6 Li dzz 115 -0.035523 6 Li dyy + 102 -0.030489 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750550D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587215 1 Li s 2 0.433680 1 Li s + 6 0.097528 1 Li s 14 -0.062254 1 Li s + 24 -0.046071 1 Li dxx 29 -0.046150 1 Li dzz + 27 -0.041151 1 Li dyy 10 0.039608 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.525339D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246563 3 H s 148 0.246033 8 H s + 42 0.189307 3 H s 149 0.188448 8 H s + 40 0.182711 3 H s 147 0.182636 8 H s + 14 -0.100978 1 Li s 131 0.040165 7 Li s + 73 0.039787 5 Li s 10 -0.036582 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.871393D-01 + MO Center= 7.2D-02, -1.3D+00, 7.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.296273 2 H s 52 0.293881 4 H s + 94 0.184672 6 Li s 6 0.179901 1 Li s + 31 0.168685 2 H s 51 0.167568 4 H s + 98 0.116523 6 Li s 30 0.115345 2 H s + 50 0.114609 4 H s 65 0.113235 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.583221D-01 + MO Center= 8.6D-02, -1.3D+00, 6.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.327592 2 H s 52 -0.328870 4 H s + 51 -0.188918 4 H s 31 0.187948 2 H s + 65 -0.158518 5 Li s 123 0.157484 7 Li s + 50 -0.124978 4 H s 30 0.124311 2 H s + 61 0.059945 5 Li s 119 -0.059499 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593272D-01 + MO Center= -1.1D+00, -7.1D-02, -9.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.429948 7 Li s 65 0.420980 5 Li s + 127 0.417193 7 Li s 69 0.409337 5 Li s + 102 -0.266697 6 Li s 14 0.241007 1 Li s + 98 -0.187533 6 Li s 124 -0.176586 7 Li px + 68 -0.172921 5 Li pz 33 -0.150336 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.555426D-01 + MO Center= -8.9D-01, 1.2D-02, -9.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.510957 5 Li s 131 -0.511208 7 Li s + 65 0.429487 5 Li s 123 -0.421668 7 Li s + 69 0.402062 5 Li s 127 -0.394269 7 Li s + 53 -0.207547 4 H s 33 0.204798 2 H s + 68 -0.199998 5 Li pz 124 0.196083 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.450242D-01 + MO Center= 1.9D+00, -1.5D+00, 1.8D+00, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.709075 6 Li s 102 0.385436 6 Li s + 94 0.296941 6 Li s 6 -0.167386 1 Li s + 33 -0.165529 2 H s 53 -0.164938 4 H s + 95 0.154477 6 Li px 97 0.152322 6 Li pz + 10 -0.142598 1 Li s 14 -0.133096 1 Li s + + Vector 11 Occ=0.000000D+00 E=-1.287730D-01 + MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.222684 1 Li s 10 0.666726 1 Li s + 102 -0.397908 6 Li s 73 -0.370862 5 Li s + 131 -0.367541 7 Li s 53 -0.309936 4 H s + 33 -0.308359 2 H s 98 0.231703 6 Li s + 6 0.211491 1 Li s 100 -0.141479 6 Li py + + Vector 12 Occ=0.000000D+00 E=-1.157944D-01 + MO Center= -5.0D-01, -7.1D-01, -5.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.323144 1 Li s 70 0.241377 5 Li px + 130 0.241602 7 Li pz 100 -0.208567 6 Li py + 129 -0.175450 7 Li py 71 -0.173792 5 Li py + 99 -0.165175 6 Li px 101 -0.162866 6 Li pz + 6 -0.160077 1 Li s 126 0.141983 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.071777D-01 + MO Center= -1.1D-01, -5.1D-01, -1.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.506099 5 Li s 131 -1.507495 7 Li s + 33 0.603158 2 H s 53 -0.602480 4 H s + 17 0.549312 1 Li pz 15 -0.540257 1 Li px + 101 -0.330693 6 Li pz 99 0.324574 6 Li px + 128 -0.283343 7 Li px 72 0.279764 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.002053D-01 + MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.446261 5 Li py 129 -0.448070 7 Li py + 33 -0.344433 2 H s 53 0.345993 4 H s + 101 0.307868 6 Li pz 99 -0.305076 6 Li px + 70 -0.216546 5 Li px 73 -0.217599 5 Li s + 130 0.215232 7 Li pz 131 0.216058 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.616547D-02 + MO Center= 6.3D-01, -5.0D-01, 6.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.199061 6 Li s 14 -1.646286 1 Li s + 43 -0.823643 3 H s 100 0.751264 6 Li py + 150 0.730701 8 H s 103 -0.357878 6 Li px + 105 -0.350042 6 Li pz 104 0.328013 6 Li py + 15 -0.287669 1 Li px 17 -0.276420 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.766594D-02 + MO Center= -1.4D-01, -4.6D-01, -1.4D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.593027 6 Li s 14 -1.266392 1 Li s + 33 -0.707043 2 H s 53 -0.707789 4 H s + 12 -0.527414 1 Li py 72 0.471095 5 Li pz + 128 0.469826 7 Li px 69 0.408482 5 Li s + 127 0.403433 7 Li s 103 -0.391196 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.462586D-02 + MO Center= 4.7D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.246451 7 Li s 73 1.235130 5 Li s + 33 1.168933 2 H s 53 -1.170909 4 H s + 101 -0.862343 6 Li pz 99 0.848257 6 Li px + 130 0.481412 7 Li pz 70 -0.477929 5 Li px + 134 0.385094 7 Li pz 74 -0.378898 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.350663D-02 + MO Center= 3.0D-01, -7.6D-01, 2.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.278964 6 Li s 73 -2.025870 5 Li s + 131 -2.016115 7 Li s 150 1.177452 8 H s + 43 -1.027793 3 H s 127 -0.863475 7 Li s + 69 -0.859087 5 Li s 10 0.849052 1 Li s + 104 0.676511 6 Li py 72 -0.604246 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.832059D-02 + MO Center= 1.0D+00, 1.3D+00, 1.0D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.779873 1 Li s 102 -5.433632 6 Li s + 73 -2.733005 5 Li s 131 -2.737941 7 Li s + 10 0.933206 1 Li s 103 0.829269 6 Li px + 105 0.821679 6 Li pz 150 -0.804819 8 H s + 16 0.693039 1 Li py 98 0.692293 6 Li s + + Vector 20 Occ=0.000000D+00 E=-6.525913D-02 + MO Center= -1.7D-01, 9.5D-01, -1.9D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.600003 6 Li s 73 -5.118152 5 Li s + 131 -5.093172 7 Li s 43 -1.720170 3 H s + 14 1.498354 1 Li s 98 1.490982 6 Li s + 150 1.332761 8 H s 103 -1.199710 6 Li px + 105 -1.199754 6 Li pz 76 -1.081601 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.306008D-02 + MO Center= -6.6D-01, -3.0D+00, -6.6D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.842532 1 Li s 102 -2.775246 6 Li s + 33 -1.286936 2 H s 53 -1.283154 4 H s + 10 -1.225654 1 Li s 15 1.231762 1 Li px + 17 1.202915 1 Li pz 98 0.856457 6 Li s + 131 -0.580931 7 Li s 73 -0.549919 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.024837D-02 + MO Center= 4.2D-01, 1.1D-01, 4.6D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.363523 7 Li s 73 3.225183 5 Li s + 103 -1.359386 6 Li px 105 1.342239 6 Li pz + 132 -1.304822 7 Li px 76 1.273424 5 Li pz + 101 1.011493 6 Li pz 99 -1.005822 6 Li px + 128 -0.763548 7 Li px 72 0.748742 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.270615D-02 + MO Center= -1.1D+00, -2.5D-01, -1.2D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.879370 1 Li s 73 -2.731771 5 Li s + 131 -2.728351 7 Li s 102 1.314116 6 Li s + 10 1.214489 1 Li s 134 1.066241 7 Li pz + 74 1.059633 5 Li px 98 1.060097 6 Li s + 16 0.850800 1 Li py 76 -0.774776 5 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.179360D-02 + MO Center= 2.6D+00, -1.1D+00, 2.5D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.665407 1 Li s 102 -12.490202 6 Li s + 10 3.244687 1 Li s 98 -2.985518 6 Li s + 103 2.794498 6 Li px 105 2.752702 6 Li pz + 15 2.041306 1 Li px 17 1.996522 1 Li pz + 150 -1.533430 8 H s 43 1.451196 3 H s + + Vector 25 Occ=0.000000D+00 E=-5.020322D-02 + MO Center= -1.7D+00, 6.3D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.907799 5 Li pz 132 -0.908402 7 Li px + 72 0.783539 5 Li pz 128 -0.783538 7 Li px + 69 0.754003 5 Li s 127 -0.751046 7 Li s + 53 -0.628815 4 H s 33 0.610999 2 H s + 17 -0.517460 1 Li pz 15 0.481141 1 Li px + + Vector 26 Occ=0.000000D+00 E=-4.646233D-02 + MO Center= -2.0D+00, -1.7D+00, -2.0D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.467205 1 Li s 102 -7.524352 6 Li s + 10 2.968354 1 Li s 73 -2.007536 5 Li s + 131 -1.980396 7 Li s 15 1.856853 1 Li px + 17 1.816273 1 Li pz 16 1.259228 1 Li py + 11 0.988052 1 Li px 13 0.976362 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.518106D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.999608 5 Li s 131 -3.003317 7 Li s + 17 2.471592 1 Li pz 15 -2.430263 1 Li px + 105 -0.865843 6 Li pz 103 0.843027 6 Li px + 134 0.353728 7 Li pz 74 -0.346980 5 Li px + 133 -0.274182 7 Li py 75 0.269570 5 Li py + + Vector 28 Occ=0.000000D+00 E=-4.169678D-02 + MO Center= 6.2D-01, -1.6D+00, 5.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.480557 1 Li pz 15 2.394160 1 Li px + 103 -1.435733 6 Li px 105 1.392917 6 Li pz + 133 -1.126397 7 Li py 75 1.109626 5 Li py + 132 -0.984269 7 Li px 76 0.972144 5 Li pz + 73 -0.619919 5 Li s 131 0.508678 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.852180D-02 + MO Center= 5.1D-02, -1.4D+00, 2.7D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.106006 1 Li s 131 -8.763958 7 Li s + 73 -8.691661 5 Li s 16 4.271133 1 Li py + 102 -2.120711 6 Li s 104 1.646435 6 Li py + 17 1.595359 1 Li pz 15 1.540614 1 Li px + 76 -1.538292 5 Li pz 132 -1.507261 7 Li px + + Vector 30 Occ=0.000000D+00 E=-3.742771D-02 + MO Center= -1.5D+00, -1.9D+00, -1.4D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.728447 1 Li s 73 -9.629990 5 Li s + 131 -9.600741 7 Li s 102 7.888415 6 Li s + 16 3.537592 1 Li py 76 -2.310112 5 Li pz + 132 -2.299145 7 Li px 103 -1.341291 6 Li px + 105 -1.319264 6 Li pz 98 1.203585 6 Li s + + Vector 31 Occ=0.000000D+00 E=-3.042279D-02 + MO Center= 1.7D-01, -1.3D+00, 1.8D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.421279 1 Li s 131 -16.572253 7 Li s + 73 -16.459125 5 Li s 76 -4.583458 5 Li pz + 132 -4.581992 7 Li px 15 3.909558 1 Li px + 17 3.892380 1 Li pz 104 2.878320 6 Li py + 10 2.299402 1 Li s 134 1.705053 7 Li pz + + Vector 32 Occ=0.000000D+00 E=-2.984552D-02 + MO Center= -3.5D-01, -2.3D+00, -3.5D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 42.839678 5 Li s 131 -42.910962 7 Li s + 17 16.895316 1 Li pz 15 -16.674886 1 Li px + 134 6.203127 7 Li pz 74 -6.094729 5 Li px + 75 -5.330202 5 Li py 133 5.295800 7 Li py + 76 4.747599 5 Li pz 132 -4.696051 7 Li px + + Vector 33 Occ=0.000000D+00 E=-2.704052D-02 + MO Center= -1.0D+00, -9.5D-01, -1.0D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.077964 1 Li s 73 -22.619544 5 Li s + 131 -22.556100 7 Li s 134 5.288882 7 Li pz + 74 5.246886 5 Li px 16 4.982728 1 Li py + 102 -2.954290 6 Li s 76 -2.712582 5 Li pz + 132 -2.641441 7 Li px 75 2.159326 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.570340D-02 + MO Center= 2.7D-01, -7.2D-01, 2.8D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 4.089395 6 Li pz 103 -3.986931 6 Li px + 15 3.837335 1 Li px 17 -3.850558 1 Li pz + 73 -3.828887 5 Li s 131 3.726448 7 Li s + 74 3.468708 5 Li px 134 -3.456148 7 Li pz + 69 -0.997734 5 Li s 127 0.974508 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.309864D-02 + MO Center= 6.4D-01, -1.1D+00, 6.6D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -45.398634 6 Li s 14 44.373464 1 Li s + 103 8.378893 6 Li px 105 8.181161 6 Li pz + 15 7.543771 1 Li px 17 7.545394 1 Li pz + 10 1.877249 1 Li s 150 1.712105 8 H s + 69 -1.450587 5 Li s 127 -1.445070 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.212566D-02 + MO Center= -1.5D+00, 1.3D-01, -1.5D+00, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.791506 5 Li s 131 -16.442759 7 Li s + 76 5.019215 5 Li pz 132 -4.933262 7 Li px + 105 2.729301 6 Li pz 33 -2.568500 2 H s + 53 2.548354 4 H s 103 -2.513417 6 Li px + 17 2.257337 1 Li pz 15 -2.100189 1 Li px + + Vector 37 Occ=0.000000D+00 E=-2.143557D-02 + MO Center= 3.2D-01, -6.5D-01, 3.3D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.651065 6 Li s 10 8.147581 1 Li s + 73 -6.322417 5 Li s 131 -6.071926 7 Li s + 69 -4.083340 5 Li s 127 -4.096099 7 Li s + 103 -3.051578 6 Li px 105 -3.030954 6 Li pz + 12 2.284276 1 Li py 14 -2.136265 1 Li s + + Vector 38 Occ=0.000000D+00 E=-1.774325D-02 + MO Center= -5.3D-01, -9.1D-01, -5.6D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.713314 1 Li s 102 -16.317777 6 Li s + 131 -7.441394 7 Li s 98 -7.250183 6 Li s + 73 -6.898022 5 Li s 17 4.337942 1 Li pz + 15 4.211791 1 Li px 33 3.994014 2 H s + 53 3.993422 4 H s 16 3.359972 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.518881D-02 + MO Center= -3.9D-01, 9.3D-01, -3.6D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.136837 5 Li s 131 -23.358662 7 Li s + 17 10.693073 1 Li pz 15 -10.601123 1 Li px + 69 -5.757155 5 Li s 127 5.777088 7 Li s + 134 4.449985 7 Li pz 74 -4.405983 5 Li px + 11 4.088851 1 Li px 13 -3.825966 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.457983D-02 + MO Center= -1.2D+00, -1.1D-01, -1.2D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 20.737725 6 Li s 10 -7.904356 1 Li s + 131 -7.911003 7 Li s 14 -6.907507 1 Li s + 73 -5.676460 5 Li s 98 4.852386 6 Li s + 103 -3.484390 6 Li px 105 -3.471828 6 Li pz + 13 -3.069142 1 Li pz 11 -2.638754 1 Li px + + Vector 41 Occ=0.000000D+00 E=-1.181530D-02 + MO Center= 9.1D-02, 1.2D+00, 1.0D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.460159 1 Li s 73 -19.908553 5 Li s + 131 -19.720067 7 Li s 16 6.480408 1 Li py + 74 4.491514 5 Li px 134 4.509545 7 Li pz + 98 -3.353276 6 Li s 76 -3.213004 5 Li pz + 132 -3.136983 7 Li px 10 2.007838 1 Li s + + Vector 42 Occ=0.000000D+00 E= 7.274465D-04 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.911810 6 Li s 69 -5.112347 5 Li s + 127 -5.099336 7 Li s 98 -5.059994 6 Li s + 73 -4.676693 5 Li s 10 4.514755 1 Li s + 131 -4.498413 7 Li s 33 3.026204 2 H s + 53 3.013087 4 H s 103 -2.508827 6 Li px + + Vector 43 Occ=0.000000D+00 E= 2.834942D-03 + MO Center= -2.7D-01, 7.3D-02, -2.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.085193 1 Li s 73 -8.056174 5 Li s + 131 -7.961038 7 Li s 102 1.712008 6 Li s + 76 -1.525579 5 Li pz 132 -1.498181 7 Li px + 134 1.414165 7 Li pz 74 1.403722 5 Li px + 16 1.169369 1 Li py 71 0.858450 5 Li py + + Vector 44 Occ=0.000000D+00 E= 5.495593D-03 + MO Center= -4.5D-01, -2.6D+00, -4.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.373435 5 Li s 131 -22.419047 7 Li s + 17 10.858721 1 Li pz 15 -10.654950 1 Li px + 134 3.061103 7 Li pz 33 -3.045226 2 H s + 53 3.054297 4 H s 74 -3.014155 5 Li px + 75 -2.747058 5 Li py 133 2.735048 7 Li py + + Vector 45 Occ=0.000000D+00 E= 8.253856D-03 + MO Center= -9.8D-01, -1.7D+00, -9.8D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.133814 5 Li s 131 -13.124568 7 Li s + 17 4.143304 1 Li pz 15 -4.006518 1 Li px + 33 -3.513763 2 H s 53 3.483937 4 H s + 75 -2.209175 5 Li py 133 2.209637 7 Li py + 134 1.494133 7 Li pz 76 1.471811 5 Li pz + + Vector 46 Occ=0.000000D+00 E= 8.442481D-03 + MO Center= -6.5D-01, -3.7D-01, -6.1D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.777120 1 Li s 102 -9.834936 6 Li s + 73 -7.056278 5 Li s 131 -6.558769 7 Li s + 15 3.241219 1 Li px 17 3.008084 1 Li pz + 10 -2.190951 1 Li s 76 -2.014364 5 Li pz + 132 -1.948058 7 Li px 103 1.670233 6 Li px + + Vector 47 Occ=0.000000D+00 E= 1.635964D-02 + MO Center= -6.2D-01, -3.1D-01, -6.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.892198 5 Li s 131 -18.842048 7 Li s + 17 5.255297 1 Li pz 15 -5.194271 1 Li px + 33 -4.286405 2 H s 53 4.265686 4 H s + 76 3.081948 5 Li pz 132 -3.049122 7 Li px + 134 2.955006 7 Li pz 74 -2.916788 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.793190D-02 + MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.838385 6 Li s 131 -16.550873 7 Li s + 73 -16.432330 5 Li s 14 10.857594 1 Li s + 98 -8.302072 6 Li s 76 -3.933853 5 Li pz + 132 -3.937330 7 Li px 103 -3.470293 6 Li px + 105 -3.391974 6 Li pz 16 3.148850 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.376029D-02 + MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.562715 1 Li s 102 -21.697845 6 Li s + 15 4.696171 1 Li px 17 4.654507 1 Li pz + 103 3.871567 6 Li px 105 3.808847 6 Li pz + 10 -3.690310 1 Li s 98 3.681723 6 Li s + 16 2.132110 1 Li py 69 -1.564756 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.844673D-02 + MO Center= -6.5D-01, -5.4D-01, -6.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.709007 7 Li s 73 8.601828 5 Li s + 17 4.763408 1 Li pz 15 -4.667716 1 Li px + 33 3.114400 2 H s 53 -3.074307 4 H s + 134 2.660001 7 Li pz 74 -2.627869 5 Li px + 128 -1.696267 7 Li px 72 1.642541 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.022875D-02 + MO Center= -5.3D-02, -1.2D+00, -5.0D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -32.811095 7 Li s 73 32.473662 5 Li s + 17 10.822412 1 Li pz 15 -10.585929 1 Li px + 76 4.715928 5 Li pz 132 -4.693751 7 Li px + 69 -4.436950 5 Li s 127 4.259494 7 Li s + 33 4.017823 2 H s 53 -4.018727 4 H s + + Vector 52 Occ=0.000000D+00 E= 3.144782D-02 + MO Center= 2.3D-01, -5.7D-01, 1.9D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.545598 1 Li s 98 6.350449 6 Li s + 73 -6.162383 5 Li s 131 -4.095847 7 Li s + 127 -2.791514 7 Li s 69 -2.579908 5 Li s + 100 2.366465 6 Li py 99 -1.965238 6 Li px + 102 -1.919597 6 Li s 16 1.880192 1 Li py + + Vector 53 Occ=0.000000D+00 E= 3.344584D-02 + MO Center= -5.5D-01, -1.8D+00, -5.6D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.835033 1 Li s 102 -16.101569 6 Li s + 73 -15.629175 5 Li s 131 -15.395886 7 Li s + 33 4.931339 2 H s 53 4.949923 4 H s + 15 3.771646 1 Li px 17 3.651358 1 Li pz + 16 3.559104 1 Li py 74 2.979687 5 Li px + + Vector 54 Occ=0.000000D+00 E= 4.823035D-02 + MO Center= -6.3D-01, -1.7D+00, -6.3D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.295231 1 Li s 73 -13.615308 5 Li s + 131 -13.573925 7 Li s 10 -12.170499 1 Li s + 102 -7.128187 6 Li s 69 4.762992 5 Li s + 127 4.758701 7 Li s 33 -4.709171 2 H s + 53 -4.686245 4 H s 98 4.472068 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.865126D-02 + MO Center= -9.8D-01, -1.1D+00, -9.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.758787 1 Li s 131 -7.280328 7 Li s + 73 -7.178317 5 Li s 98 -5.624883 6 Li s + 102 3.256766 6 Li s 10 -3.180260 1 Li s + 16 2.976508 1 Li py 12 -2.419201 1 Li py + 53 2.413926 4 H s 33 2.361860 2 H s + + Vector 56 Occ=0.000000D+00 E= 6.585730D-02 + MO Center= 1.2D-01, -6.1D-01, 9.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.634416 5 Li s 131 -8.494223 7 Li s + 53 4.847671 4 H s 33 -4.817302 2 H s + 69 -4.412440 5 Li s 127 4.342451 7 Li s + 17 2.291996 1 Li pz 15 -2.275296 1 Li px + 76 1.853645 5 Li pz 132 -1.811480 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.505042D-02 + MO Center= -6.1D-01, -1.2D+00, -6.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.838415 2 H s 53 7.798760 4 H s + 10 -6.882210 1 Li s 102 3.296802 6 Li s + 11 -2.191487 1 Li px 13 -2.136458 1 Li pz + 98 -1.486719 6 Li s 14 -1.371654 1 Li s + 12 -1.341255 1 Li py 94 -1.330646 6 Li s + + Vector 58 Occ=0.000000D+00 E= 8.145109D-02 + MO Center= 5.1D-01, 3.4D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.889929 6 Li s 14 -12.528694 1 Li s + 150 -5.321474 8 H s 43 5.229493 3 H s + 73 -3.605184 5 Li s 103 -3.041881 6 Li px + 105 -2.982874 6 Li pz 42 -2.726541 3 H s + 149 2.739872 8 H s 131 -2.644214 7 Li s + + Vector 59 Occ=0.000000D+00 E= 8.170862D-02 + MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 5.895767 7 Li s 69 5.534334 5 Li s + 73 -5.559306 5 Li s 127 -5.494768 7 Li s + 13 4.049394 1 Li pz 11 -3.832628 1 Li px + 15 3.101793 1 Li px 17 -2.865485 1 Li pz + 130 1.983740 7 Li pz 70 -1.948647 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.882974D-02 + MO Center= 6.7D-02, -8.7D-01, 3.5D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.065890 1 Li s 98 -6.324706 6 Li s + 131 -4.775580 7 Li s 73 -4.674608 5 Li s + 53 4.132286 4 H s 33 4.093434 2 H s + 10 3.935615 1 Li s 69 -3.152102 5 Li s + 127 -3.046537 7 Li s 99 1.773901 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.140897D-01 + MO Center= -6.1D-01, -6.3D-01, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.408174 2 H s 53 -2.375392 4 H s + 13 -1.008002 1 Li pz 11 0.978093 1 Li px + 52 0.932411 4 H s 32 -0.921586 2 H s + 83 0.577098 5 Li dxx 146 -0.574146 7 Li dzz + 131 -0.542130 7 Li s 73 0.504186 5 Li s + + Vector 62 Occ=0.000000D+00 E= 1.208780D-01 + MO Center= -1.5D-01, -1.0D+00, -1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.762769 1 Li s 53 -2.281049 4 H s + 33 -2.100013 2 H s 14 1.839033 1 Li s + 98 -1.615124 6 Li s 131 -1.235747 7 Li s + 94 1.178529 6 Li s 73 -1.133416 5 Li s + 11 0.972435 1 Li px 99 0.914015 6 Li px + + Vector 63 Occ=0.000000D+00 E= 1.237628D-01 + MO Center= -2.2D-01, -8.8D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.765710 2 H s 53 -3.615886 4 H s + 13 -1.792391 1 Li pz 11 1.716260 1 Li px + 73 1.334288 5 Li s 131 -1.295327 7 Li s + 17 1.032237 1 Li pz 15 -0.998920 1 Li px + 69 -0.993507 5 Li s 127 0.963602 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.370350D-01 + MO Center= -5.3D-01, -8.9D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.488795 1 Li s 98 -2.725487 6 Li s + 33 2.316145 2 H s 53 2.323926 4 H s + 69 -2.205954 5 Li s 127 -2.201172 7 Li s + 14 1.195074 1 Li s 99 0.893983 6 Li px + 6 -0.882522 1 Li s 101 0.883095 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.464624D-01 + MO Center= -6.5D-01, -7.0D-01, -6.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.550291 5 Li s 131 3.513454 7 Li s + 33 3.330922 2 H s 53 -3.321812 4 H s + 17 -1.540516 1 Li pz 15 1.519267 1 Li px + 69 1.418958 5 Li s 127 -1.399538 7 Li s + 85 0.880139 5 Li dxz 143 -0.868219 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.569750D-01 + MO Center= -5.2D-01, -7.1D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.507720 1 Li s 98 -3.753834 6 Li s + 33 3.091679 2 H s 53 3.055048 4 H s + 69 -1.835975 5 Li s 127 -1.837207 7 Li s + 102 1.352846 6 Li s 12 1.211543 1 Li py + 6 -1.116139 1 Li s 84 1.116170 5 Li dxy + + Vector 67 Occ=0.000000D+00 E= 1.706524D-01 + MO Center= 1.1D-01, -1.0D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.114911 2 H s 53 -1.107558 4 H s + 142 0.962169 7 Li dxy 87 -0.955761 5 Li dyz + 32 0.916917 2 H s 116 -0.919048 6 Li dyz + 52 -0.913667 4 H s 113 0.903929 6 Li dxy + 73 -0.724424 5 Li s 131 0.700050 7 Li s + + Vector 68 Occ=0.000000D+00 E= 1.882597D-01 + MO Center= -2.1D-01, -7.0D-01, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.267897 6 Li s 14 -2.417334 1 Li s + 10 2.298161 1 Li s 98 -1.676012 6 Li s + 87 -1.009330 5 Li dyz 142 -1.008893 7 Li dxy + 73 -0.948192 5 Li s 131 -0.931565 7 Li s + 103 -0.748002 6 Li px 105 -0.739170 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.059673D-01 + MO Center= 7.8D-02, -1.3D+00, 7.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.387308 1 Li s 33 3.597658 2 H s + 53 3.553512 4 H s 10 3.038914 1 Li s + 69 -2.986978 5 Li s 127 -2.993180 7 Li s + 98 -2.005495 6 Li s 73 -1.952897 5 Li s + 131 -1.907859 7 Li s 114 1.557266 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.187249D-01 + MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.207358 2 H s 53 -3.216505 4 H s + 73 -3.109980 5 Li s 131 3.108034 7 Li s + 17 -1.821468 1 Li pz 15 1.792213 1 Li px + 9 -1.269111 1 Li pz 7 1.243590 1 Li px + 84 -1.063233 5 Li dxy 145 1.065563 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.206012D-01 + MO Center= 1.8D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.125652 6 Li s 14 -3.881662 1 Li s + 73 2.548974 5 Li s 131 2.542200 7 Li s + 69 -1.952701 5 Li s 127 -1.959453 7 Li s + 33 -1.828359 2 H s 10 1.814995 1 Li s + 53 -1.802767 4 H s 99 -1.377760 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.386674D-01 + MO Center= -2.8D-01, -1.4D+00, -2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.256074 6 Li s 33 -5.550062 2 H s + 53 -5.518585 4 H s 14 -4.341074 1 Li s + 6 1.691462 1 Li s 99 -1.505211 6 Li px + 101 -1.489994 6 Li pz 131 1.465788 7 Li s + 73 1.430495 5 Li s 94 1.082270 6 Li s + + Vector 73 Occ=0.000000D+00 E= 2.436289D-01 + MO Center= -3.9D-02, -1.1D+00, -3.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.381730 2 H s 53 -3.377248 4 H s + 73 -2.739965 5 Li s 131 2.728820 7 Li s + 69 2.700674 5 Li s 127 -2.701971 7 Li s + 32 2.038421 2 H s 52 -2.026937 4 H s + 65 1.075492 5 Li s 123 -1.077261 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.587095D-01 + MO Center= -9.2D-01, -1.2D+00, -9.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.323441 1 Li dxx 29 -1.328490 1 Li dzz + 52 -1.239174 4 H s 32 1.162552 2 H s + 127 0.876913 7 Li s 69 -0.838297 5 Li s + 146 -0.612372 7 Li dzz 83 0.607745 5 Li dxx + 128 0.567048 7 Li px 72 -0.560576 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.735353D-01 + MO Center= 1.3D-01, -1.0D+00, 1.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.286877 1 Li s 33 5.188030 2 H s + 53 5.171265 4 H s 32 4.321302 2 H s + 52 4.269271 4 H s 94 -4.287555 6 Li s + 73 -3.905303 5 Li s 131 -3.905778 7 Li s + 65 -2.860445 5 Li s 123 -2.859049 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.764787D-01 + MO Center= -6.1D-01, -9.6D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.955497 1 Li s 102 -4.480919 6 Li s + 131 -2.711634 7 Li s 73 -2.694392 5 Li s + 33 -1.568757 2 H s 53 -1.541334 4 H s + 98 1.293464 6 Li s 25 1.123314 1 Li dxy + 28 1.118522 1 Li dyz 27 1.072517 1 Li dyy + + Vector 77 Occ=0.000000D+00 E= 2.984668D-01 + MO Center= -2.9D-01, -1.1D+00, -3.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.679922 5 Li s 131 -9.625194 7 Li s + 33 -5.430384 2 H s 53 5.435675 4 H s + 32 -4.856289 2 H s 52 4.862471 4 H s + 65 -3.209555 5 Li s 123 3.168059 7 Li s + 68 -3.139681 5 Li pz 124 3.096266 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.045587D-01 + MO Center= -1.1D-01, -1.0D+00, -1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.443010 1 Li s 102 -7.838161 6 Li s + 10 -6.942410 1 Li s 6 -3.549896 1 Li s + 94 3.246606 6 Li s 7 -3.124952 1 Li px + 9 -3.080263 1 Li pz 98 2.880446 6 Li s + 131 -2.787805 7 Li s 73 -2.764895 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.291129D-01 + MO Center= -1.6D-01, -5.9D-01, -1.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.446759 6 Li s 14 -3.752797 1 Li s + 94 -3.132695 6 Li s 131 -2.998344 7 Li s + 73 -2.875335 5 Li s 98 -2.649102 6 Li s + 26 2.620592 1 Li dxz 123 2.551289 7 Li s + 65 2.522957 5 Li s 95 2.337578 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.493457D-01 + MO Center= -4.6D-01, -5.5D-01, -4.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.287942 5 Li s 131 -10.127959 7 Li s + 17 3.465445 1 Li pz 15 -3.407618 1 Li px + 33 3.125975 2 H s 53 -3.101701 4 H s + 32 2.761297 2 H s 52 -2.715214 4 H s + 9 -2.531633 1 Li pz 7 2.506374 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.510252D-01 + MO Center= 3.1D-02, 1.9D+00, 5.7D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.702249 1 Li s 131 -4.321786 7 Li s + 73 -3.950911 5 Li s 6 -2.461856 1 Li s + 102 -1.973537 6 Li s 10 -1.862663 1 Li s + 127 1.602688 7 Li s 69 1.513913 5 Li s + 42 -1.406533 3 H s 98 1.411546 6 Li s + + Vector 82 Occ=0.000000D+00 E= 3.576717D-01 + MO Center= -2.9D-01, -1.5D-01, 2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.125537 1 Li s 10 3.083827 1 Li s + 73 2.146370 5 Li s 6 1.908229 1 Li s + 33 1.204876 2 H s 131 1.163895 7 Li s + 26 -1.075593 1 Li dxz 127 -1.043515 7 Li s + 27 -1.026455 1 Li dyy 69 -0.775613 5 Li s + + Vector 83 Occ=0.000000D+00 E= 3.586316D-01 + MO Center= -3.8D-01, -8.5D-01, -8.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.572816 7 Li s 73 -3.091106 5 Li s + 53 2.074790 4 H s 33 -1.859678 2 H s + 69 -1.291489 5 Li s 25 1.141300 1 Li dxy + 28 -1.100444 1 Li dyz 127 1.037355 7 Li s + 52 0.956529 4 H s 85 0.935396 5 Li dxz + + Vector 84 Occ=0.000000D+00 E= 3.627739D-01 + MO Center= -7.4D-01, -3.1D-01, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.955868 5 Li px 126 -0.948376 7 Li pz + 9 -0.892285 1 Li pz 7 0.877392 1 Li px + 125 0.839547 7 Li py 67 -0.821896 5 Li py + 121 -0.756980 7 Li py 63 0.750592 5 Li py + 129 -0.622238 7 Li py 71 0.617513 5 Li py + + Vector 85 Occ=0.000000D+00 E= 3.690302D-01 + MO Center= -5.2D-01, -5.6D-01, -5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.616849 1 Li s 102 -4.195809 6 Li s + 73 -4.091067 5 Li s 131 -4.082949 7 Li s + 53 -1.437066 4 H s 33 -1.428450 2 H s + 16 1.206745 1 Li py 6 -1.175448 1 Li s + 15 1.105941 1 Li px 17 1.091666 1 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.763999D-01 + MO Center= -4.1D-01, -9.9D-01, -4.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.931631 2 H s 53 2.926011 4 H s + 14 2.819454 1 Li s 98 -2.668764 6 Li s + 10 1.979660 1 Li s 6 1.452990 1 Li s + 32 1.305330 2 H s 52 1.302632 4 H s + 67 1.144886 5 Li py 125 1.139002 7 Li py + + Vector 87 Occ=0.000000D+00 E= 3.832910D-01 + MO Center= 2.2D-01, -1.0D+00, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.833869 2 H s 53 -1.772572 4 H s + 13 -0.709018 1 Li pz 11 0.676826 1 Li px + 9 0.628987 1 Li pz 101 -0.608579 6 Li pz + 99 0.596363 6 Li px 7 -0.588835 1 Li px + 31 0.583616 2 H s 51 -0.580433 4 H s + + Vector 88 Occ=0.000000D+00 E= 3.874009D-01 + MO Center= -4.6D-01, -1.0D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.177038 1 Li s 73 -3.595143 5 Li s + 131 -3.580447 7 Li s 94 -2.625691 6 Li s + 115 1.710819 6 Li dyy 98 -1.696828 6 Li s + 117 1.601115 6 Li dzz 112 1.588595 6 Li dxx + 102 1.473111 6 Li s 7 -1.163015 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.968958D-01 + MO Center= 6.1D-01, -9.7D-01, 5.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.995063 1 Li s 102 -2.894744 6 Li s + 96 1.491670 6 Li py 92 -1.076265 6 Li py + 100 -1.016132 6 Li py 33 0.939412 2 H s + 65 -0.908733 5 Li s 53 0.890649 4 H s + 94 -0.878309 6 Li s 123 -0.877360 7 Li s + + Vector 90 Occ=0.000000D+00 E= 4.021161D-01 + MO Center= -5.3D-01, -9.4D-01, -5.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.626304 1 Li pz 7 2.585683 1 Li px + 126 -2.037565 7 Li pz 66 2.006228 5 Li px + 146 1.942828 7 Li dzz 83 -1.915503 5 Li dxx + 73 -1.843490 5 Li s 53 1.832009 4 H s + 131 1.835096 7 Li s 33 -1.816681 2 H s + + Vector 91 Occ=0.000000D+00 E= 4.144805D-01 + MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.714125 1 Li s 26 -3.472311 1 Li dxz + 73 -3.204222 5 Li s 131 -3.191836 7 Li s + 6 -1.996079 1 Li s 95 -1.778702 6 Li px + 7 -1.740163 1 Li px 97 -1.733780 6 Li pz + 114 1.727225 6 Li dxz 9 -1.705056 1 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.213465D-01 + MO Center= -5.8D-01, -1.6D+00, -5.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.185915 1 Li s 26 2.791425 1 Li dxz + 7 2.582136 1 Li px 9 2.512849 1 Li pz + 95 2.351024 6 Li px 97 2.312635 6 Li pz + 114 -2.101278 6 Li dxz 112 -1.834602 6 Li dxx + 117 -1.802496 6 Li dzz 8 -1.508661 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.483662D-01 + MO Center= -2.4D-01, -1.2D+00, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.432511 2 H s 52 4.341897 4 H s + 14 -3.428041 1 Li s 33 2.959132 2 H s + 68 -2.820783 5 Li pz 53 2.805889 4 H s + 95 2.467495 6 Li px 124 -2.459990 7 Li px + 112 -2.359600 6 Li dxx 88 -2.281929 5 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.497586D-01 + MO Center= -1.4D-01, -1.0D+00, -2.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.742871 4 H s 9 4.050073 1 Li pz + 7 -4.024827 1 Li px 32 -3.374859 2 H s + 97 2.697992 6 Li pz 69 -2.179756 5 Li s + 127 2.083595 7 Li s 95 -2.067399 6 Li px + 123 1.994668 7 Li s 146 -1.985031 7 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.674577D-01 + MO Center= -3.3D-01, -2.3D-01, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.798492 1 Li dxx 29 3.808483 1 Li dzz + 6 -2.713577 1 Li s 7 2.490948 1 Li px + 9 2.485172 1 Li pz 32 -2.177220 2 H s + 52 -2.178281 4 H s 27 2.123266 1 Li dyy + 10 -2.072606 1 Li s 98 1.820412 6 Li s + + Vector 96 Occ=0.000000D+00 E= 4.694681D-01 + MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.283111 7 Li s 73 1.267828 5 Li s + 9 -1.163801 1 Li pz 127 1.153791 7 Li s + 7 1.136761 1 Li px 69 -1.130895 5 Li s + 52 -1.075182 4 H s 32 1.058002 2 H s + 97 -0.674755 6 Li pz 95 0.650101 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.890570D-01 + MO Center= -1.7D-01, -1.4D+00, -1.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.610613 2 H s 52 -4.561921 4 H s + 124 -1.891724 7 Li px 68 1.869767 5 Li pz + 141 -1.689716 7 Li dxx 88 1.668607 5 Li dzz + 131 1.550503 7 Li s 73 -1.542247 5 Li s + 87 -1.141745 5 Li dyz 142 1.147280 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.077928D-01 + MO Center= 2.9D-01, 2.0D+00, 3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.321176 6 Li s 33 -2.539449 2 H s + 53 -2.539567 4 H s 102 -2.246930 6 Li s + 29 -1.937925 1 Li dzz 24 -1.922226 1 Li dxx + 32 1.895437 2 H s 52 1.876798 4 H s + 73 1.564199 5 Li s 131 1.523704 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.226478D-01 + MO Center= 2.6D-01, 1.8D+00, 2.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.278484 6 Li s 14 -5.366251 1 Li s + 42 -3.020741 3 H s 149 2.764443 8 H s + 43 2.620982 3 H s 150 -2.501347 8 H s + 26 -1.587946 1 Li dxz 123 1.559023 7 Li s + 65 1.551163 5 Li s 95 -1.478496 6 Li px + + Vector 100 Occ=0.000000D+00 E= 5.456829D-01 + MO Center= 2.0D-01, 9.7D-01, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.283222 6 Li s 14 -3.789389 1 Li s + 149 2.653437 8 H s 95 2.532621 6 Li px + 97 2.496854 6 Li pz 26 2.450840 1 Li dxz + 42 -2.455243 3 H s 150 -2.427961 8 H s + 43 2.241334 3 H s 98 2.016967 6 Li s + + Vector 101 Occ=0.000000D+00 E= 5.728124D-01 + MO Center= -4.1D-01, -1.4D+00, -4.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.068461 2 H s 52 -3.049587 4 H s + 9 2.520132 1 Li pz 7 -2.476678 1 Li px + 53 2.131133 4 H s 33 -2.105550 2 H s + 65 2.067597 5 Li s 123 -2.072201 7 Li s + 131 -1.731498 7 Li s 73 1.713831 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.791991D-01 + MO Center= 1.2D-02, -1.4D+00, 5.1D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.966140 6 Li s 33 3.252332 2 H s + 53 3.246626 4 H s 98 -3.148823 6 Li s + 6 3.037559 1 Li s 32 -2.899474 2 H s + 52 -2.894970 4 H s 14 2.778432 1 Li s + 102 2.582690 6 Li s 73 -2.510632 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.074624D-01 + MO Center= 1.9D-01, -1.1D+00, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.147177 2 H s 52 -3.154311 4 H s + 73 1.361394 5 Li s 131 -1.355714 7 Li s + 69 -1.243350 5 Li s 127 1.243648 7 Li s + 65 1.195667 5 Li s 123 -1.194856 7 Li s + 97 -0.900807 6 Li pz 95 0.876563 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.251731D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.655220 6 Li s 32 -2.244178 2 H s + 52 -2.220060 4 H s 14 1.342165 1 Li s + 123 1.316362 7 Li s 65 1.291134 5 Li s + 98 -1.237619 6 Li s 95 -1.102789 6 Li px + 97 -1.085099 6 Li pz 124 0.915919 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.693643D-01 + MO Center= -2.1D-01, -1.4D+00, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.827917 2 H s 52 -2.792808 4 H s + 9 -2.455698 1 Li pz 7 2.428352 1 Li px + 24 1.437217 1 Li dxx 29 -1.421746 1 Li dzz + 25 0.935494 1 Li dxy 28 -0.936674 1 Li dyz + 95 0.882062 6 Li px 97 -0.874266 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.034243D-01 + MO Center= 7.1D-02, -1.2D+00, 1.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.190553 5 Li s 123 -1.192152 7 Li s + 32 1.016296 2 H s 52 -0.994609 4 H s + 127 -0.953895 7 Li s 69 0.946963 5 Li s + 37 -0.688717 2 H px 9 -0.684622 1 Li pz + 59 0.671419 4 H pz 146 0.667450 7 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.094717D-01 + MO Center= 1.6D-01, 7.3D-01, 1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.449712 6 Li s 6 1.420333 1 Li s + 52 -1.345525 4 H s 32 -1.301590 2 H s + 14 -1.234392 1 Li s 53 1.120397 4 H s + 33 1.111807 2 H s 98 -1.045437 6 Li s + 7 0.887711 1 Li px 9 0.863267 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.267645D-01 + MO Center= 3.2D-01, 2.0D+00, 3.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.537479 4 H s 32 1.525458 2 H s + 33 -0.992090 2 H s 53 -0.991612 4 H s + 6 -0.863977 1 Li s 65 -0.812236 5 Li s + 123 -0.788696 7 Li s 98 0.711500 6 Li s + 41 -0.612888 3 H s 148 -0.573396 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.406362D-01 + MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.857823 3 H px 49 -0.856116 3 H pz + 154 -0.850484 8 H px 156 0.848260 8 H pz + 131 -0.561132 7 Li s 73 0.552145 5 Li s + 69 -0.222985 5 Li s 127 0.213080 7 Li s + 15 -0.127163 1 Li px 17 0.127012 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.495427D-01 + MO Center= 5.1D-01, 3.3D+00, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.865846 6 Li s 48 -1.168003 3 H py + 155 1.167365 8 H py 10 -1.013564 1 Li s + 102 -0.955423 6 Li s 14 0.884898 1 Li s + 52 0.754967 4 H s 32 0.737507 2 H s + 33 -0.608753 2 H s 53 -0.610084 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.728444D-01 + MO Center= -3.1D-02, -1.1D+00, -3.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.481048 5 Li s 123 -1.468224 7 Li s + 33 1.432264 2 H s 94 1.430100 6 Li s + 53 1.418564 4 H s 115 -0.943154 6 Li dyy + 127 -0.808464 7 Li s 69 -0.796282 5 Li s + 59 -0.636767 4 H pz 37 -0.632433 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077044D+00 + MO Center= -7.7D-01, -4.4D-01, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.627725 7 Li dxy 81 -0.601969 5 Li dyz + 140 -0.582673 7 Li dzz 77 0.573708 5 Li dxx + 32 -0.552414 2 H s 52 0.542647 4 H s + 137 -0.478394 7 Li dxz 139 0.458074 7 Li dyz + 138 0.454378 7 Li dyy 78 -0.451341 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.082855D+00 + MO Center= -8.2D-01, -4.4D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.053126 7 Li dyz 78 0.982915 5 Li dxy + 137 -0.901982 7 Li dxz 79 0.876084 5 Li dxz + 33 0.520947 2 H s 145 0.514716 7 Li dyz + 53 -0.487786 4 H s 84 -0.476294 5 Li dxy + 143 0.468129 7 Li dxz 85 -0.455340 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.086243D+00 + MO Center= -5.9D-01, -4.6D-01, -8.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.409250 1 Li s 14 -1.068616 1 Li s + 98 0.791579 6 Li s 78 0.684029 5 Li dxy + 10 -0.672164 1 Li s 73 0.648806 5 Li s + 79 0.639607 5 Li dxz 131 0.634567 7 Li s + 139 0.633171 7 Li dyz 137 0.583314 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.090366D+00 + MO Center= -6.3D-01, -4.8D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.845615 1 Li s 6 -1.161448 1 Li s + 78 -1.161804 5 Li dxy 139 -1.125097 7 Li dyz + 73 -1.028770 5 Li s 131 -1.031616 7 Li s + 53 0.716938 4 H s 33 0.696148 2 H s + 98 -0.669818 6 Li s 84 0.647070 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.114078D+00 + MO Center= -6.6D-01, -5.0D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.212232 2 H s 53 -1.202600 4 H s + 52 -1.025675 4 H s 32 1.017955 2 H s + 97 -0.713366 6 Li pz 95 0.700022 6 Li px + 82 0.643392 5 Li dzz 135 -0.622364 7 Li dxx + 86 0.586262 5 Li dyy 144 -0.579660 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.119602D+00 + MO Center= -6.8D-01, -5.3D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.856226 1 Li s 98 -1.999804 6 Li s + 10 1.609887 1 Li s 33 1.281897 2 H s + 123 -1.254916 7 Li s 14 -1.248505 1 Li s + 53 1.221818 4 H s 27 -1.214297 1 Li dyy + 65 -1.191180 5 Li s 32 0.925235 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.125041D+00 + MO Center= -3.2D-02, -8.7D-01, -2.7D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.962087 5 Li s 123 -2.936119 7 Li s + 53 -1.884488 4 H s 33 1.875032 2 H s + 73 -1.613806 5 Li s 131 1.594038 7 Li s + 32 1.276797 2 H s 52 -1.281488 4 H s + 69 1.091151 5 Li s 127 -1.078345 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.128260D+00 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.498920 1 Li s 94 -3.028068 6 Li s + 65 -2.580266 5 Li s 123 -2.557242 7 Li s + 98 -2.117841 6 Li s 10 1.781906 1 Li s + 53 1.326467 4 H s 33 1.310785 2 H s + 115 1.309550 6 Li dyy 102 1.062897 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142161D+00 + MO Center= 3.0D-01, -1.1D+00, 2.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -2.259692 2 H s 53 -2.264994 4 H s + 10 2.071171 1 Li s 94 1.896406 6 Li s + 6 1.635437 1 Li s 14 -1.624890 1 Li s + 131 1.359978 7 Li s 73 1.337917 5 Li s + 98 1.337976 6 Li s 102 -1.334225 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.151798D+00 + MO Center= -7.1D-01, -5.4D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.347626 5 Li s 131 -1.323177 7 Li s + 9 -1.053621 1 Li pz 7 1.048173 1 Li px + 123 0.989570 7 Li s 65 -0.984016 5 Li s + 69 -0.965251 5 Li s 127 0.964296 7 Li s + 85 0.899565 5 Li dxz 143 -0.887176 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.156681D+00 + MO Center= 2.8D-02, -1.2D+00, 1.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.991165 1 Li s 14 -2.483385 1 Li s + 10 1.745311 1 Li s 53 -0.977521 4 H s + 98 0.973275 6 Li s 33 -0.960102 2 H s + 27 -0.937612 1 Li dyy 107 0.877332 6 Li dxy + 110 0.849775 6 Li dyz 131 0.852159 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.166475D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.613568 2 H s 53 -1.612649 4 H s + 110 -1.408823 6 Li dyz 107 1.359737 6 Li dxy + 52 -1.257388 4 H s 32 1.236062 2 H s + 73 -1.038631 5 Li s 131 1.029408 7 Li s + 69 0.829527 5 Li s 127 -0.807197 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.169809D+00 + MO Center= -2.3D-01, -1.6D+00, -2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.911641 1 Li s 108 1.044634 6 Li dxz + 94 0.990093 6 Li s 19 -0.863295 1 Li dxy + 22 -0.844887 1 Li dyz 32 0.837127 2 H s + 112 -0.815166 6 Li dxx 117 -0.798086 6 Li dzz + 114 -0.787273 6 Li dxz 52 0.782728 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.186287D+00 + MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.600989 6 Li s 6 -3.222495 1 Li s + 65 -2.131909 5 Li s 123 -2.129425 7 Li s + 14 1.503765 1 Li s 102 -1.510371 6 Li s + 108 -1.463875 6 Li dxz 114 1.465581 6 Li dxz + 98 1.358742 6 Li s 115 -1.277595 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.194605D+00 + MO Center= -7.1D-01, -1.5D+00, -7.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.252488 6 Li s 10 -1.832717 1 Li s + 115 -1.039587 6 Li dyy 112 -1.018126 6 Li dxx + 117 -1.018750 6 Li dzz 19 0.831216 1 Li dxy + 22 0.813989 1 Li dyz 26 -0.779871 1 Li dxz + 20 0.765847 1 Li dxz 32 -0.738671 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.237710D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.040756 5 Li s 123 -2.022258 7 Li s + 52 1.246210 4 H s 9 1.236638 1 Li pz + 32 -1.241236 2 H s 7 -1.207585 1 Li px + 73 -1.207708 5 Li s 131 1.208512 7 Li s + 28 1.200022 1 Li dyz 25 -1.180826 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.262278D+00 + MO Center= -7.5D-01, -1.3D+00, -8.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.782413 5 Li s 94 -3.521120 6 Li s + 123 3.397171 7 Li s 14 2.068175 1 Li s + 20 -1.451981 1 Li dxz 26 1.376098 1 Li dxz + 6 1.348719 1 Li s 88 -1.312580 5 Li dzz + 83 -1.241457 5 Li dxx 141 -1.198282 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.264583D+00 + MO Center= -8.9D-01, -1.4D+00, -8.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.234885 7 Li s 65 -2.839494 5 Li s + 131 -1.253247 7 Li s 73 1.143513 5 Li s + 25 1.034551 1 Li dxy 28 -1.033101 1 Li dyz + 19 -0.979043 1 Li dxy 22 0.983323 1 Li dyz + 144 -0.903952 7 Li dyy 141 -0.882004 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.333024D+00 + MO Center= 5.4D-01, 3.6D+00, 5.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.756733 3 H s 148 -6.756192 8 H s + 47 2.892991 3 H px 49 2.892111 3 H pz + 154 2.892774 8 H px 156 2.892005 8 H pz + 102 -1.850516 6 Li s 14 1.314209 1 Li s + 149 -1.030495 8 H s 42 1.024474 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.361433D+00 + MO Center= -7.8D-02, -1.1D+00, -1.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.504234 5 Li s 123 2.469941 7 Li s + 26 -1.082265 1 Li dxz 83 -1.070525 5 Li dxx + 146 -1.055930 7 Li dzz 98 -1.034211 6 Li s + 86 -0.980095 5 Li dyy 144 -0.966840 7 Li dyy + 41 0.894447 3 H s 148 -0.883427 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.411484D+00 + MO Center= -1.2D-01, -9.4D-01, -9.8D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.849958 7 Li s 65 9.769919 5 Li s + 146 3.528732 7 Li dzz 83 -3.498597 5 Li dxx + 144 3.389751 7 Li dyy 86 -3.365227 5 Li dyy + 141 3.379243 7 Li dxx 88 -3.356988 5 Li dzz + 135 1.958946 7 Li dxx 82 -1.944905 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.450829D+00 + MO Center= -6.3D-01, -7.2D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.495618 7 Li s 65 13.388083 5 Li s + 6 8.726580 1 Li s 94 5.343428 6 Li s + 141 -4.819965 7 Li dxx 88 -4.789059 5 Li dzz + 144 -4.529379 7 Li dyy 146 -4.530983 7 Li dzz + 83 -4.494032 5 Li dxx 86 -4.498437 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.466534D+00 + MO Center= -3.2D-01, -7.2D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.128033 5 Li s 123 -12.024813 7 Li s + 88 -4.183367 5 Li dzz 141 4.144602 7 Li dxx + 83 -3.922884 5 Li dxx 86 -3.910328 5 Li dyy + 144 3.872365 7 Li dyy 146 3.890076 7 Li dzz + 77 -2.199891 5 Li dxx 140 2.178130 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.516120D+00 + MO Center= 5.9D-01, -1.4D+00, 5.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.803040 6 Li s 6 7.314291 1 Li s + 112 -6.919009 6 Li dxx 117 -6.910378 6 Li dzz + 115 -6.400103 6 Li dyy 65 -6.348749 5 Li s + 123 -6.283925 7 Li s 109 -3.598339 6 Li dyy + 90 -3.449955 6 Li s 106 -3.157797 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.563932D+00 + MO Center= -5.8D-01, -1.5D+00, -5.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.478285 1 Li s 94 -9.457155 6 Li s + 24 -7.313494 1 Li dxx 29 -7.315669 1 Li dzz + 27 -6.575122 1 Li dyy 65 -4.335643 5 Li s + 123 -4.316898 7 Li s 112 3.800785 6 Li dxx + 117 3.786674 6 Li dzz 21 -3.667147 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.235061D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.314564 1 Li s 148 1.472874 8 H s + 41 1.395467 3 H s 131 -1.218876 7 Li s + 73 -1.209948 5 Li s 102 -1.127005 6 Li s + 147 -1.131554 8 H s 40 -1.104924 3 H s + 42 -1.062509 3 H s 149 -1.060485 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.360396D+00 + MO Center= 5.5D-01, 3.6D+00, 5.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.712265 3 H s 148 -3.695983 8 H s + 102 3.582182 6 Li s 14 -2.161517 1 Li s + 42 -2.076067 3 H s 149 2.059232 8 H s + 150 -1.587996 8 H s 43 1.578129 3 H s + 40 -1.095313 3 H s 147 1.083298 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.372711D+00 + MO Center= 1.3D-01, -1.3D+00, 9.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.274011 4 H s 32 3.245665 2 H s + 51 -2.024820 4 H s 31 -2.006225 2 H s + 53 -1.456563 4 H s 33 -1.442419 2 H s + 50 1.169782 4 H s 30 1.158968 2 H s + 98 1.124095 6 Li s 102 -0.739902 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395790D+00 + MO Center= 1.2D-01, -1.4D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.583925 2 H s 52 -3.545088 4 H s + 31 -2.051359 2 H s 51 2.031186 4 H s + 30 1.176326 2 H s 50 -1.164996 4 H s + 33 -0.960045 2 H s 53 0.957899 4 H s + 95 0.837204 6 Li px 97 -0.838617 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.238225D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.566588 3 H s 148 0.565000 8 H s + 44 0.519001 3 H px 46 0.518801 3 H pz + 151 -0.518188 8 H px 153 -0.518088 8 H pz + 47 -0.386835 3 H px 49 -0.386710 3 H pz + 154 0.386814 8 H px 156 0.386719 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.535847D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.593276 8 H px 153 -0.593137 8 H pz + 44 0.586838 3 H px 46 -0.586864 3 H pz + 127 -0.344937 7 Li s 69 0.338799 5 Li s + 154 -0.288030 8 H px 156 0.287913 8 H pz + 47 -0.286460 3 H px 49 0.286519 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558563D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.896881 6 Li s 45 0.839535 3 H py + 152 0.830469 8 H py 33 0.578265 2 H s + 53 0.579803 4 H s 94 -0.446000 6 Li s + 48 -0.419760 3 H py 155 -0.414897 8 H py + 102 0.344765 6 Li s 14 0.335983 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.714709D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.862277 2 H s 52 -0.863636 4 H s + 35 -0.845350 2 H py 55 0.844535 4 H py + 38 0.549945 2 H py 58 -0.549391 4 H py + 68 0.288729 5 Li pz 97 -0.290172 6 Li pz + 124 -0.286567 7 Li px 95 0.284800 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.741615D+00 + MO Center= 1.2D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.863331 2 H py 55 -0.861672 4 H py + 32 0.799745 2 H s 52 0.793511 4 H s + 38 0.578848 2 H py 58 0.577678 4 H py + 33 0.424040 2 H s 53 0.421261 4 H s + 95 0.402650 6 Li px 97 0.394513 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.816745D+00 + MO Center= 1.0D-01, -1.3D+00, 3.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.488825 1 Li s 54 -0.863312 4 H px + 36 -0.834494 2 H pz 14 -0.790021 1 Li s + 57 0.651529 4 H px 52 -0.643512 4 H s + 39 0.629743 2 H pz 32 -0.611942 2 H s + 10 -0.596460 1 Li s 7 0.580203 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.831053D+00 + MO Center= 8.2D-02, -1.4D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.992896 2 H s 52 -0.978539 4 H s + 36 0.907368 2 H pz 54 -0.884254 4 H px + 9 -0.831764 1 Li pz 7 0.802431 1 Li px + 39 -0.694000 2 H pz 57 0.676290 4 H px + 13 0.412715 1 Li pz 11 -0.398111 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.844230D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647667 3 H px 46 -0.646887 3 H pz + 151 -0.641069 8 H px 153 0.640359 8 H pz + 47 -0.471306 3 H px 49 0.470730 3 H pz + 154 0.466923 8 H px 156 -0.466414 8 H pz + 131 0.175770 7 Li s 73 -0.172065 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849156D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.909539 8 H py 45 0.901167 3 H py + 155 0.666761 8 H py 48 -0.661528 3 H py + 98 0.556410 6 Li s 10 -0.330390 1 Li s + 6 -0.278300 1 Li s 14 0.211267 1 Li s + 102 -0.186333 6 Li s 33 -0.141914 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.971641D+00 + MO Center= 8.2D-01, -1.3D+00, -6.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.430555 5 Li s 56 -1.132422 4 H pz + 59 1.008533 4 H pz 94 -0.887528 6 Li s + 123 -0.754151 7 Li s 34 0.526090 2 H px + 37 -0.469156 2 H px 131 0.368015 7 Li s + 86 -0.353330 5 Li dyy 112 0.346157 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.972500D+00 + MO Center= -5.6D-01, -1.4D+00, 8.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.215424 6 Li s 123 -1.296639 7 Li s + 34 1.091039 2 H px 37 -0.972227 2 H px + 115 -0.629868 6 Li dyy 117 -0.526977 6 Li dzz + 6 0.514536 1 Li s 14 0.496920 1 Li s + 109 -0.438801 6 Li dyy 56 0.432806 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.289279D+00 + MO Center= -3.3D-01, -8.5D-01, -3.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.806698 5 Li s 123 2.806130 7 Li s + 94 2.600852 6 Li s 6 -1.722340 1 Li s + 60 -0.910933 5 Li s 118 -0.910963 7 Li s + 89 -0.778795 6 Li s 144 -0.707834 7 Li dyy + 83 -0.704211 5 Li dxx 86 -0.707037 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319299D+00 + MO Center= -6.8D-01, -4.7D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.264207 5 Li s 123 -3.264316 7 Li s + 73 1.153928 5 Li s 131 -1.150858 7 Li s + 60 -1.139591 5 Li s 118 1.139278 7 Li s + 61 0.901335 5 Li s 119 -0.900916 7 Li s + 86 -0.843674 5 Li dyy 144 0.844055 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.367982D+00 + MO Center= -5.5D-01, -1.2D+00, -5.6D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.125098 1 Li s 65 1.618574 5 Li s + 123 1.609823 7 Li s 14 1.289496 1 Li s + 94 -1.236999 6 Li s 1 -1.134604 1 Li s + 102 -0.994683 6 Li s 2 0.915116 1 Li s + 27 -0.805613 1 Li dyy 24 -0.775336 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.403211D+00 + MO Center= 2.4D-01, -1.5D+00, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.041245 6 Li s 6 2.785788 1 Li s + 89 -1.218543 6 Li s 90 1.032137 6 Li s + 1 -0.964546 1 Li s 14 0.862475 1 Li s + 115 -0.779654 6 Li dyy 106 -0.772981 6 Li dxx + 111 -0.771904 6 Li dzz 112 -0.768383 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.046036D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.711629 3 H s 148 -1.712985 8 H s + 102 -1.166070 6 Li s 47 0.954543 3 H px + 49 0.954257 3 H pz 154 0.954688 8 H px + 156 0.954394 8 H pz 44 -0.833522 3 H px + 46 -0.833268 3 H pz 151 -0.833695 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.750 0.902 0.774 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.892 0.787 0.856 0.937 0.976 0.954 0.700 0.852 0.527 0.516 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.652 0.736 0.847 0.749 0.627 0.798 0.832 0.936 0.883 0.857 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.867 0.882 0.862 0.913 0.891 0.905 0.926 0.849 0.903 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.942 0.875 0.790 0.637 0.776 0.874 0.880 0.709 0.741 0.850 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 55 54 56 57 59 58 60 + overlap 0.873 0.843 0.925 0.899 0.917 0.959 0.917 0.967 0.977 0.950 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.957 0.947 0.959 0.973 0.980 0.988 0.989 0.974 0.976 0.992 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 76 75 78 77 79 81 + overlap 0.979 0.959 0.978 0.979 0.984 0.981 0.986 0.977 0.910 0.977 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 83 85 87 84 88 86 89 90 + overlap 0.823 0.880 0.766 0.806 0.725 0.620 0.875 0.697 0.872 0.902 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 94 93 96 95 97 98 99 100 + overlap 0.798 0.798 0.978 0.887 0.994 0.946 0.996 0.989 0.976 0.975 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.994 0.999 0.999 0.998 0.996 0.979 0.979 1.000 0.996 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 120 120 119 118 116 + overlap 0.996 0.925 0.809 0.900 0.687 0.575 0.513 0.617 0.916 0.864 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 123 125 121 122 126 126 127 128 129 130 + overlap 0.892 0.616 0.881 0.637 0.669 0.713 0.992 0.990 0.990 0.998 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.982 0.956 0.981 0.934 0.974 1.000 0.999 0.999 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 151 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.999 1.000 0.999 0.892 + + + alpha 151 152 153 154 155 156 + beta 150 152 153 154 155 156 + overlap 0.891 0.998 1.000 0.978 0.977 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47267669 y = -1.36513248 z = -0.47315004 + + moments of inertia (a.u.) + ------------------ + 499.043759808077 -9.027899350335 154.735071420123 + -9.027899350335 627.952191887722 -8.196977167818 + 154.735071420123 -8.196977167818 493.355388749655 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.338029 4.185553 1.171419 -5.018944 + 1 0 1 0 -1.542244 6.630488 5.520349 -13.693082 + 1 0 0 1 0.327390 4.157312 1.188789 -5.018711 + + 2 2 0 0 2.437602 -80.805513 -59.452429 142.695544 + 2 1 1 0 -0.806514 -12.346764 -8.963092 20.503343 + 2 1 0 1 -14.193666 24.709067 27.444553 -66.347285 + 2 0 2 0 -11.077919 -92.547444 -85.149106 166.618631 + 2 0 1 1 -0.909592 -12.310201 -9.016117 20.416726 + 2 0 0 2 2.962743 -81.845879 -60.543971 145.352592 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.982796 -3.020479 -1.970245 -0.000695 0.000085 -0.000691 + 2 h -1.848445 -2.572411 2.309691 0.000934 0.000174 -0.000052 + 3 h 0.511407 7.059380 0.541356 0.002498 -0.000528 0.002496 + 4 h 2.300517 -2.552714 -1.905366 0.000038 0.000212 0.000783 + 5 li 2.633163 -0.813022 -5.370710 -0.000719 0.000277 -0.000027 + 6 li 2.134839 -2.840173 2.089678 0.000702 -0.000610 0.000812 + 7 li -5.318060 -0.843902 2.714558 -0.000104 0.000323 -0.000670 + 8 h 1.616139 6.925388 1.645763 -0.002654 0.000066 -0.002651 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -29.70725831 -1.7D-04 0.00265 0.00116 0.07815 0.17205 163.6 + + + Limiting step in negative mode 1 eval=-2.2D-03 grad=-6.6D-04 step= 9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 163.7 + Time prior to 1st pass: 163.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7073296326 -4.59D+01 1.19D-04 2.85D-05 164.0 + 8.32D-05 2.82D-05 + d= 0,ls=0.0,diis 2 -29.7073460819 -1.64D-05 5.04D-05 4.25D-06 164.2 + 2.51D-05 4.15D-06 + d= 0,ls=0.0,diis 3 -29.7073494231 -3.34D-06 4.00D-05 2.50D-07 164.4 + 8.84D-06 1.94D-07 + d= 0,ls=0.0,diis 4 -29.7073489233 5.00D-07 2.77D-05 3.38D-07 164.7 + 3.24D-06 1.46D-07 + d= 0,ls=0.0,diis 5 -29.7073498013 -8.78D-07 7.86D-06 3.20D-08 164.9 + 1.33D-06 1.55D-08 + + + Total DFT energy = -29.707349801291 + One electron energy = -71.155737900987 + Coulomb energy = 31.099064520619 + Exchange-Corr. energy = -5.831982963135 + Nuclear repulsion energy = 16.181306542211 + + Numeric. integr. density = 14.999997911619 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781888D+00 + MO Center= -2.8D+00, -4.6D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587330 7 Li s 119 0.435992 7 Li s + 123 0.088938 7 Li s 131 -0.050059 7 Li s + 73 0.038654 5 Li s 141 -0.037565 7 Li dxx + 146 -0.036862 7 Li dzz 144 -0.035489 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781630D+00 + MO Center= 1.4D+00, -4.4D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587322 5 Li s 61 0.436003 5 Li s + 65 0.088726 5 Li s 73 -0.050123 5 Li s + 131 0.038748 7 Li s 88 -0.037602 5 Li dzz + 83 -0.036764 5 Li dxx 86 -0.035481 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.772928D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587366 6 Li s 90 0.435415 6 Li s + 94 0.084224 6 Li s 112 -0.039812 6 Li dxx + 117 -0.039707 6 Li dzz 115 -0.035217 6 Li dyy + 102 -0.032913 6 Li s 73 0.026467 5 Li s + 131 0.026480 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750728D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588113 1 Li s 2 0.431280 1 Li s + 6 0.110977 1 Li s 14 -0.057573 1 Li s + 24 -0.048394 1 Li dxx 29 -0.048420 1 Li dzz + 27 -0.043772 1 Li dyy 10 0.034912 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.509146D-01 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246915 3 H s 148 0.246426 8 H s + 42 0.191640 3 H s 149 0.192382 8 H s + 40 0.181901 3 H s 147 0.182189 8 H s + 14 -0.118138 1 Li s 73 0.056146 5 Li s + 131 0.056299 7 Li s 10 -0.048191 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.897226D-01 + MO Center= 2.9D-02, -1.3D+00, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.264277 2 H s 52 0.262118 4 H s + 94 0.233198 6 Li s 6 0.198437 1 Li s + 31 0.167880 2 H s 51 0.166750 4 H s + 30 0.112849 2 H s 50 0.112124 4 H s + 123 0.112676 7 Li s 65 0.112023 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.607595D-01 + MO Center= 4.2D-02, -1.3D+00, 1.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.313075 2 H s 52 -0.314287 4 H s + 31 0.186931 2 H s 51 -0.187845 4 H s + 65 -0.160459 5 Li s 123 0.159507 7 Li s + 50 -0.122962 4 H s 30 0.122329 2 H s + 73 0.066886 5 Li s 131 -0.067043 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.665961D-01 + MO Center= -1.5D+00, -6.1D-01, -1.5D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.313247 1 Li s 102 -0.291201 6 Li s + 14 0.245465 1 Li s 6 0.227810 1 Li s + 123 0.221149 7 Li s 65 0.219731 5 Li s + 98 -0.191069 6 Li s 94 -0.147884 6 Li s + 66 -0.144405 5 Li px 126 -0.142932 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.448863D-01 + MO Center= -1.4D+00, -2.4D-01, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.486118 5 Li s 131 -0.486508 7 Li s + 123 -0.314543 7 Li s 65 0.312581 5 Li s + 127 -0.303410 7 Li s 69 0.301569 5 Li s + 124 0.158113 7 Li px 68 -0.155055 5 Li pz + 17 0.135770 1 Li pz 33 0.136372 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.303322D-01 + MO Center= 6.3D-01, -4.9D-01, 6.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.727576 6 Li s 69 0.327455 5 Li s + 127 0.324965 7 Li s 14 -0.277203 1 Li s + 94 0.248518 6 Li s 98 0.238247 6 Li s + 6 -0.228479 1 Li s 10 -0.207363 1 Li s + 130 0.154890 7 Li pz 70 0.154088 5 Li px + + Vector 11 Occ=0.000000D+00 E=-1.209978D-01 + MO Center= -1.7D-01, -2.4D+00, -1.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.940067 1 Li s 73 -1.001091 5 Li s + 131 -0.991179 7 Li s 98 0.448654 6 Li s + 102 0.286599 6 Li s 16 0.209591 1 Li py + 10 0.198759 1 Li s 33 -0.193262 2 H s + 53 -0.191588 4 H s 76 -0.185725 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.150869D-01 + MO Center= 3.8D-01, -8.1D-01, 3.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.427270 6 Li s 73 -0.511780 5 Li s + 131 -0.513184 7 Li s 14 -0.400498 1 Li s + 99 0.270475 6 Li px 101 0.267788 6 Li pz + 94 0.234526 6 Li s 10 0.221257 1 Li s + 103 -0.192687 6 Li px 105 -0.188918 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.122786D-01 + MO Center= 2.5D-01, -3.9D-01, 2.3D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.040302 5 Li s 131 -2.043450 7 Li s + 17 0.685883 1 Li pz 15 -0.674239 1 Li px + 33 0.441471 2 H s 53 -0.443461 4 H s + 70 0.345756 5 Li px 130 -0.344429 7 Li pz + 76 0.294955 5 Li pz 132 -0.292993 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.462076D-02 + MO Center= -6.5D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.445750 5 Li py 129 -0.446664 7 Li py + 73 0.324542 5 Li s 131 -0.313820 7 Li s + 15 -0.222316 1 Li px 17 0.223102 1 Li pz + 133 -0.187790 7 Li py 75 0.186292 5 Li py + 99 -0.172389 6 Li px 101 0.172844 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.111866D-02 + MO Center= 6.3D-01, -6.6D-01, 6.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.366894 1 Li s 102 -2.363833 6 Li s + 100 -0.610584 6 Li py 43 0.596722 3 H s + 150 -0.598535 8 H s 104 -0.542492 6 Li py + 15 0.423743 1 Li px 17 0.416248 1 Li pz + 103 0.377127 6 Li px 105 0.369078 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.186849D-02 + MO Center= -7.2D-02, -4.3D-01, -6.9D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.992648 1 Li s 102 -0.572029 6 Li s + 33 -0.503049 2 H s 53 -0.504098 4 H s + 98 -0.414307 6 Li s 131 0.340981 7 Li s + 73 0.331467 5 Li s 72 0.324798 5 Li pz + 128 0.325049 7 Li px 100 -0.284539 6 Li py + + Vector 17 Occ=0.000000D+00 E=-7.844495D-02 + MO Center= -5.3D-01, -2.0D-01, -4.9D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.825539 6 Li s 127 -0.809171 7 Li s + 69 -0.798643 5 Li s 33 0.764396 2 H s + 53 0.735955 4 H s 12 -0.573798 1 Li py + 16 -0.549163 1 Li py 128 -0.498879 7 Li px + 14 0.484023 1 Li s 72 -0.482747 5 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.571513D-02 + MO Center= 7.9D-01, -1.0D+00, 7.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.497213 4 H s 33 1.482209 2 H s + 101 -0.767680 6 Li pz 99 0.754843 6 Li px + 105 -0.599730 6 Li pz 103 0.581792 6 Li px + 73 -0.568886 5 Li s 131 0.552308 7 Li s + 72 0.535785 5 Li pz 128 -0.518744 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.122204D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.745322 1 Li s 102 -6.786284 6 Li s + 103 1.017095 6 Li px 105 1.002469 6 Li pz + 150 -0.786010 8 H s 73 -0.712696 5 Li s + 98 0.698789 6 Li s 131 -0.702252 7 Li s + 16 0.677349 1 Li py 15 0.661980 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.038501D-02 + MO Center= -9.8D-01, -1.7D-01, -9.5D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.194214 1 Li s 131 -4.910431 7 Li s + 73 -4.872191 5 Li s 102 2.001635 6 Li s + 98 1.024224 6 Li s 33 -1.009975 2 H s + 53 -1.003045 4 H s 76 -0.935173 5 Li pz + 132 -0.929234 7 Li px 104 0.831621 6 Li py + + Vector 21 Occ=0.000000D+00 E=-6.668844D-02 + MO Center= 4.8D-01, -1.8D+00, 5.2D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.591152 6 Li s 14 -1.301811 1 Li s + 98 -0.993087 6 Li s 150 0.637408 8 H s + 13 0.580278 1 Li pz 11 0.573363 1 Li px + 127 -0.571944 7 Li s 69 -0.529201 5 Li s + 43 -0.516595 3 H s 104 0.514479 6 Li py + + Vector 22 Occ=0.000000D+00 E=-6.563086D-02 + MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.940297 5 Li s 131 -2.889763 7 Li s + 69 -1.362311 5 Li s 127 1.346239 7 Li s + 74 -0.740701 5 Li px 134 0.718461 7 Li pz + 53 0.322006 4 H s 33 -0.319778 2 H s + 11 0.240461 1 Li px 76 0.237160 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.295258D-02 + MO Center= 9.7D-02, 3.1D-01, 1.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.387524 6 Li pz 103 1.356411 6 Li px + 17 1.099114 1 Li pz 15 -1.091070 1 Li px + 76 -1.043437 5 Li pz 132 1.040084 7 Li px + 73 -0.966311 5 Li s 134 0.927098 7 Li pz + 74 -0.909520 5 Li px 131 0.883779 7 Li s + + Vector 24 Occ=0.000000D+00 E=-6.001367D-02 + MO Center= -9.7D-01, 5.8D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.100825 1 Li s 73 -5.453219 5 Li s + 131 -5.448707 7 Li s 10 3.528869 1 Li s + 102 1.710028 6 Li s 76 -1.640791 5 Li pz + 132 -1.633153 7 Li px 134 1.360739 7 Li pz + 74 1.349457 5 Li px 69 -1.267952 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.754765D-02 + MO Center= -6.7D-02, -1.5D+00, -7.9D-02, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.423566 1 Li s 73 -8.010395 5 Li s + 131 -8.011874 7 Li s 102 5.438567 6 Li s + 134 1.688916 7 Li pz 74 1.667692 5 Li px + 16 1.558002 1 Li py 15 -1.418305 1 Li px + 17 -1.376751 1 Li pz 76 -1.145487 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.520279D-02 + MO Center= -6.6D-02, -4.0D-01, -5.0D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.608056 6 Li s 14 -12.364182 1 Li s + 131 -4.583317 7 Li s 73 -4.485903 5 Li s + 103 -3.928898 6 Li px 105 -3.884779 6 Li pz + 15 -3.329792 1 Li px 17 -3.202552 1 Li pz + 10 -2.946822 1 Li s 98 2.552901 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.320879D-02 + MO Center= -1.2D+00, -3.1D+00, -1.2D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.006652 5 Li s 17 -4.900424 1 Li pz + 131 4.816931 7 Li s 15 4.773285 1 Li px + 103 -1.701780 6 Li px 105 1.667389 6 Li pz + 74 1.062645 5 Li px 134 -1.022871 7 Li pz + 72 0.797182 5 Li pz 128 -0.798791 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.978368D-02 + MO Center= -1.1D-01, -1.4D+00, -1.1D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.231859 1 Li pz 73 -4.190836 5 Li s + 15 4.123387 1 Li px 131 4.072082 7 Li s + 133 -1.577518 7 Li py 75 1.559405 5 Li py + 132 -1.005202 7 Li px 76 0.995219 5 Li pz + 103 -0.992858 6 Li px 105 0.950026 6 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.670468D-02 + MO Center= -1.9D-01, -1.5D+00, -1.8D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.117507 6 Li s 73 -5.500144 5 Li s + 131 -5.411887 7 Li s 14 2.852025 1 Li s + 132 -1.899515 7 Li px 76 -1.887514 5 Li pz + 16 1.337614 1 Li py 98 1.313624 6 Li s + 103 -1.234274 6 Li px 105 -1.207605 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.383194D-02 + MO Center= -6.7D-01, -2.1D+00, -6.8D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.770263 1 Li s 73 -10.459483 5 Li s + 131 -10.491499 7 Li s 102 -10.024149 6 Li s + 16 5.568445 1 Li py 15 3.664061 1 Li px + 17 3.670786 1 Li pz 76 -1.933853 5 Li pz + 132 -1.897532 7 Li px 10 1.789667 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.631215D-02 + MO Center= 9.5D-02, -1.6D+00, 2.4D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.918721 6 Li s 73 -5.132998 5 Li s + 131 -3.577231 7 Li s 76 -2.693845 5 Li pz + 104 2.642476 6 Li py 132 -2.580446 7 Li px + 16 -1.753727 1 Li py 10 1.600667 1 Li s + 98 -1.502779 6 Li s 14 -1.483051 1 Li s + + Vector 32 Occ=0.000000D+00 E=-3.572774D-02 + MO Center= -4.8D-01, -1.3D+00, -6.5D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 41.602023 5 Li s 131 -41.488478 7 Li s + 17 17.425925 1 Li pz 15 -17.161129 1 Li px + 74 -6.988942 5 Li px 134 6.964052 7 Li pz + 75 -4.937872 5 Li py 133 4.887564 7 Li py + 76 3.801123 5 Li pz 132 -3.792011 7 Li px + + Vector 33 Occ=0.000000D+00 E=-3.296920D-02 + MO Center= -9.0D-01, -1.4D+00, -7.6D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 63.378688 1 Li s 131 -29.491675 7 Li s + 73 -29.041469 5 Li s 16 6.456070 1 Li py + 134 6.195819 7 Li pz 74 5.955654 5 Li px + 76 -4.358689 5 Li pz 132 -4.293271 7 Li px + 102 -3.627872 6 Li s 17 2.744100 1 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.215211D-02 + MO Center= 1.9D+00, -1.9D+00, 1.8D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.109468 6 Li px 105 -4.095579 6 Li pz + 131 3.549927 7 Li s 73 -2.528697 5 Li s + 74 -2.179959 5 Li px 134 1.982513 7 Li pz + 53 1.365980 4 H s 33 -1.334292 2 H s + 132 1.283692 7 Li px 99 -1.236302 6 Li px + + Vector 35 Occ=0.000000D+00 E=-2.844796D-02 + MO Center= -1.1D+00, -1.0D+00, -1.0D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.212615 1 Li s 102 -38.355130 6 Li s + 73 -8.615824 5 Li s 15 8.557969 1 Li px + 17 7.333877 1 Li pz 103 6.968416 6 Li px + 105 6.543489 6 Li pz 131 -4.850225 7 Li s + 69 -2.172148 5 Li s 127 -2.087229 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.803893D-02 + MO Center= -1.5D+00, 2.7D-01, -1.6D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -36.490613 7 Li s 73 35.955995 5 Li s + 17 11.085171 1 Li pz 15 -10.095263 1 Li px + 76 6.818365 5 Li pz 132 -6.828642 7 Li px + 134 4.523697 7 Li pz 74 -4.325508 5 Li px + 75 -4.033648 5 Li py 133 4.019860 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.459687D-02 + MO Center= 6.4D-01, -6.3D-02, 6.1D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.430502 6 Li s 14 -9.571918 1 Li s + 10 9.298839 1 Li s 69 -3.633374 5 Li s + 127 -3.627000 7 Li s 98 -3.470900 6 Li s + 103 -2.964891 6 Li px 105 -2.932822 6 Li pz + 131 -2.259364 7 Li s 73 -2.106072 5 Li s + + Vector 38 Occ=0.000000D+00 E=-2.182108D-02 + MO Center= 1.3D-01, -6.4D-01, 9.8D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.154725 6 Li s 73 -17.764021 5 Li s + 131 -17.113969 7 Li s 14 6.548852 1 Li s + 103 -5.603591 6 Li px 105 -5.536653 6 Li pz + 10 -4.869337 1 Li s 76 -4.075264 5 Li pz + 132 -3.941511 7 Li px 16 2.929663 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.001502D-02 + MO Center= 8.4D-01, -3.2D-01, 8.0D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.974440 6 Li s 14 15.631782 1 Li s + 98 -7.345345 6 Li s 99 3.055878 6 Li px + 33 3.020793 2 H s 53 3.009395 4 H s + 101 2.998909 6 Li pz 17 2.522889 1 Li pz + 43 -2.448574 3 H s 15 2.391337 1 Li px + + Vector 40 Occ=0.000000D+00 E=-1.704437D-02 + MO Center= -3.0D-01, 1.3D+00, -2.8D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.096000 7 Li s 73 17.791416 5 Li s + 17 7.855652 1 Li pz 15 -7.732008 1 Li px + 69 -6.213568 5 Li s 127 6.182920 7 Li s + 13 -4.220874 1 Li pz 11 4.140014 1 Li px + 134 3.522814 7 Li pz 74 -3.419463 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.498183D-02 + MO Center= 7.1D-01, 1.4D+00, 7.0D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.320291 1 Li s 73 -13.314690 5 Li s + 131 -13.078242 7 Li s 102 -12.583005 6 Li s + 16 4.957331 1 Li py 74 3.461097 5 Li px + 134 3.440463 7 Li pz 98 -2.806807 6 Li s + 103 2.174878 6 Li px 15 2.161609 1 Li px + + Vector 42 Occ=0.000000D+00 E= 3.619515D-03 + MO Center= -4.3D-01, -2.0D+00, -4.3D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.606778 5 Li s 131 -20.583894 7 Li s + 17 10.532491 1 Li pz 15 -10.258215 1 Li px + 133 3.000362 7 Li py 75 -2.963210 5 Li py + 134 2.897394 7 Li pz 74 -2.862653 5 Li px + 33 -2.461607 2 H s 53 2.364352 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.375620D-03 + MO Center= -1.9D-03, -7.8D-01, -8.2D-03, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.673057 6 Li s 14 -7.738114 1 Li s + 69 -4.380108 5 Li s 127 -4.326755 7 Li s + 10 4.007031 1 Li s 53 2.233720 4 H s + 33 2.141441 2 H s 98 -1.973354 6 Li s + 128 -1.913244 7 Li px 15 -1.900214 1 Li px + + Vector 44 Occ=0.000000D+00 E= 7.317756D-03 + MO Center= 9.5D-02, -2.1D+00, 9.0D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.957547 1 Li s 73 -15.005043 5 Li s + 131 -14.775485 7 Li s 102 12.658551 6 Li s + 98 -7.291967 6 Li s 10 3.761376 1 Li s + 76 -3.399204 5 Li pz 132 -3.345885 7 Li px + 33 3.299785 2 H s 53 3.266619 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.209668D-02 + MO Center= 1.7D-01, 9.0D-01, 1.4D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.882514 1 Li s 102 -10.309215 6 Li s + 73 -9.237505 5 Li s 131 -9.057128 7 Li s + 10 -4.807186 1 Li s 98 3.405490 6 Li s + 15 2.824397 1 Li px 17 2.696640 1 Li pz + 103 2.288877 6 Li px 105 2.276405 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.366109D-02 + MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.513272 5 Li s 131 -2.179118 7 Li s + 13 1.716136 1 Li pz 11 -1.663625 1 Li px + 105 1.556100 6 Li pz 103 -1.517197 6 Li px + 33 -0.910506 2 H s 72 0.896477 5 Li pz + 53 0.883913 4 H s 128 -0.883169 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.819644D-02 + MO Center= -2.1D-01, -1.4D+00, -1.8D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.995635 5 Li s 131 -11.033547 7 Li s + 33 -6.694724 2 H s 53 6.661863 4 H s + 127 3.216016 7 Li s 69 -3.173657 5 Li s + 15 -2.550914 1 Li px 17 2.526025 1 Li pz + 76 2.083674 5 Li pz 132 -2.086845 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.046199D-02 + MO Center= -1.1D+00, -5.9D-01, -1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.872322 1 Li s 131 -9.723801 7 Li s + 73 -9.574568 5 Li s 102 -5.128617 6 Li s + 10 -4.729783 1 Li s 15 3.752865 1 Li px + 17 3.753702 1 Li pz 16 3.441374 1 Li py + 76 -2.436052 5 Li pz 132 -2.446852 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.673731D-02 + MO Center= -7.1D-03, -1.1D+00, 2.4D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.364972 6 Li s 14 -15.704961 1 Li s + 98 -9.739005 6 Li s 131 -4.694268 7 Li s + 73 -4.596277 5 Li s 103 -3.943958 6 Li px + 105 -3.825427 6 Li pz 10 3.566987 1 Li s + 69 3.185377 5 Li s 127 3.177395 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.743879D-02 + MO Center= -1.9D-01, -8.3D-01, -2.0D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.092113 6 Li pz 73 2.016040 5 Li s + 103 -1.975437 6 Li px 101 -1.963657 6 Li pz + 131 -1.910765 7 Li s 99 1.869715 6 Li px + 69 -1.396566 5 Li s 127 1.332674 7 Li s + 72 -1.273651 5 Li pz 128 1.279964 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.279116D-02 + MO Center= -3.2D-01, -8.0D-01, -3.2D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.494427 6 Li s 131 -4.278163 7 Li s + 73 -3.963599 5 Li s 98 3.327446 6 Li s + 14 2.478644 1 Li s 10 -2.052188 1 Li s + 100 1.999523 6 Li py 43 1.719428 3 H s + 72 -1.614529 5 Li pz 128 -1.607766 7 Li px + + Vector 52 Occ=0.000000D+00 E= 3.960972D-02 + MO Center= -5.8D-01, -5.1D-01, -6.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 33.087784 5 Li s 131 -32.820939 7 Li s + 17 11.530437 1 Li pz 15 -11.371598 1 Li px + 69 -4.760624 5 Li s 127 4.750668 7 Li s + 134 4.639696 7 Li pz 74 -4.610886 5 Li px + 76 4.331712 5 Li pz 132 -4.245679 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.151327D-02 + MO Center= -6.5D-01, -2.2D+00, -6.3D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.761621 1 Li s 131 -14.717337 7 Li s + 73 -14.236544 5 Li s 102 -12.090625 6 Li s + 33 4.080622 2 H s 53 4.038457 4 H s + 10 -3.711258 1 Li s 98 -3.252861 6 Li s + 17 3.046014 1 Li pz 16 3.029898 1 Li py + + Vector 54 Occ=0.000000D+00 E= 5.113451D-02 + MO Center= -7.1D-01, -9.0D-01, -7.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.553159 6 Li s 98 5.388555 6 Li s + 53 -4.399259 4 H s 33 -4.337996 2 H s + 10 4.276543 1 Li s 131 3.124988 7 Li s + 12 2.924001 1 Li py 73 2.832939 5 Li s + 127 -1.930221 7 Li s 16 -1.846687 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.177972D-02 + MO Center= -5.5D-01, -1.4D+00, -5.4D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.265622 1 Li s 131 -11.979296 7 Li s + 73 -11.885362 5 Li s 10 -10.742272 1 Li s + 127 5.356888 7 Li s 69 5.328176 5 Li s + 33 -4.872889 2 H s 53 -4.822457 4 H s + 98 3.052502 6 Li s 16 2.764301 1 Li py + + Vector 56 Occ=0.000000D+00 E= 5.714207D-02 + MO Center= 9.9D-02, -6.2D-01, 7.6D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.438127 5 Li s 131 -10.221636 7 Li s + 33 -4.637992 2 H s 53 4.579192 4 H s + 69 -4.084710 5 Li s 127 3.977206 7 Li s + 17 2.594121 1 Li pz 15 -2.574533 1 Li px + 76 2.317140 5 Li pz 132 -2.265053 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.429178D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.170804 2 H s 53 7.158055 4 H s + 14 -6.204720 1 Li s 102 5.931714 6 Li s + 10 -5.496709 1 Li s 11 -2.607272 1 Li px + 13 -2.540278 1 Li pz 127 -2.045500 7 Li s + 69 -2.018028 5 Li s 94 -1.320850 6 Li s + + Vector 58 Occ=0.000000D+00 E= 7.986156D-02 + MO Center= 4.9D-01, 3.4D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.175418 6 Li s 14 -8.078571 1 Li s + 150 -5.146148 8 H s 43 4.998761 3 H s + 73 -4.761236 5 Li s 131 -4.162323 7 Li s + 103 -2.747714 6 Li px 105 -2.707317 6 Li pz + 42 -2.678544 3 H s 149 2.688431 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.034991D-02 + MO Center= -8.6D-01, -1.1D+00, -8.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.824403 7 Li s 73 6.668226 5 Li s + 69 -5.765839 5 Li s 127 5.775058 7 Li s + 13 -4.041165 1 Li pz 11 3.921316 1 Li px + 15 -3.349615 1 Li px 17 3.291952 1 Li pz + 130 -2.089655 7 Li pz 70 2.061445 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.260670D-02 + MO Center= 2.1D-01, -8.2D-01, 1.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.177023 1 Li s 98 -6.374961 6 Li s + 10 4.830686 1 Li s 131 -4.394266 7 Li s + 73 -4.289104 5 Li s 53 3.059836 4 H s + 33 3.015170 2 H s 69 -2.871144 5 Li s + 127 -2.767121 7 Li s 99 1.999713 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.099243D-01 + MO Center= -6.0D-01, -6.6D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.895573 7 Li s 73 1.845394 5 Li s + 33 1.325139 2 H s 53 -1.314538 4 H s + 52 1.035545 4 H s 32 -1.026755 2 H s + 13 -0.816085 1 Li pz 11 0.794176 1 Li px + 17 0.711898 1 Li pz 15 -0.707931 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.190873D-01 + MO Center= -2.0D-01, -1.0D+00, -2.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.020986 1 Li s 102 -2.780568 6 Li s + 53 2.739284 4 H s 33 2.693334 2 H s + 69 -1.169890 5 Li s 127 -1.175165 7 Li s + 94 -1.028014 6 Li s 15 0.821383 1 Li px + 17 0.788952 1 Li pz 68 -0.741014 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.275090D-01 + MO Center= -3.9D-02, -1.1D+00, -4.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.859268 2 H s 53 -4.792947 4 H s + 13 -1.438863 1 Li pz 11 1.405520 1 Li px + 65 0.616052 5 Li s 123 -0.618797 7 Li s + 97 -0.610291 6 Li pz 32 -0.606319 2 H s + 52 0.606015 4 H s 95 0.605312 6 Li px + + Vector 64 Occ=0.000000D+00 E= 1.448349D-01 + MO Center= -5.4D-01, -9.3D-01, -5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.804949 1 Li s 33 1.697182 2 H s + 53 1.704135 4 H s 98 -1.696383 6 Li s + 69 -1.321640 5 Li s 127 -1.310308 7 Li s + 6 -0.787186 1 Li s 99 0.670175 6 Li px + 101 0.663750 6 Li pz 86 0.593912 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 1.541500D-01 + MO Center= -6.7D-01, -6.9D-01, -6.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.935788 5 Li s 131 -3.887176 7 Li s + 33 -3.116430 2 H s 53 3.079578 4 H s + 17 1.778460 1 Li pz 15 -1.752431 1 Li px + 69 -1.285944 5 Li s 127 1.276833 7 Li s + 85 -0.840467 5 Li dxz 143 0.835341 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.674456D-01 + MO Center= -5.1D-01, -7.4D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.506315 1 Li s 98 -3.557780 6 Li s + 33 2.786137 2 H s 53 2.762112 4 H s + 69 -1.798788 5 Li s 127 -1.800337 7 Li s + 102 1.230774 6 Li s 12 1.106944 1 Li py + 84 1.091089 5 Li dxy 145 1.083349 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.750227D-01 + MO Center= 1.6D-01, -9.9D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -0.920993 6 Li dyz 113 0.906239 6 Li dxy + 142 0.879197 7 Li dxy 87 -0.867894 5 Li dyz + 131 -0.814663 7 Li s 73 0.793914 5 Li s + 84 -0.619989 5 Li dxy 145 0.614229 7 Li dyz + 13 -0.586205 1 Li pz 11 0.580037 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.976872D-01 + MO Center= -1.3D-01, -8.1D-01, -1.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.704956 6 Li s 10 3.434607 1 Li s + 14 -3.163650 1 Li s 98 -2.476228 6 Li s + 33 1.606317 2 H s 53 1.589658 4 H s + 69 -1.005652 5 Li s 127 -0.993395 7 Li s + 11 0.879793 1 Li px 6 -0.861158 1 Li s + + Vector 69 Occ=0.000000D+00 E= 2.097740D-01 + MO Center= 7.1D-02, -1.3D+00, 7.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.401304 1 Li s 33 4.382975 2 H s + 53 4.343218 4 H s 69 -2.946927 5 Li s + 127 -2.952719 7 Li s 73 -2.502267 5 Li s + 131 -2.474530 7 Li s 98 -2.354870 6 Li s + 10 1.999835 1 Li s 114 1.590347 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.209720D-01 + MO Center= 3.6D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.667495 6 Li s 14 -5.103133 1 Li s + 131 3.084352 7 Li s 73 2.984226 5 Li s + 53 -2.424722 4 H s 33 -2.341905 2 H s + 69 -1.647972 5 Li s 127 -1.630047 7 Li s + 10 1.538173 1 Li s 99 -1.483043 6 Li px + + Vector 71 Occ=0.000000D+00 E= 2.239634D-01 + MO Center= -4.3D-01, -1.2D+00, -4.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.524661 5 Li s 131 -2.417427 7 Li s + 33 -2.259177 2 H s 53 2.208460 4 H s + 15 -1.671813 1 Li px 17 1.677469 1 Li pz + 127 -1.185213 7 Li s 69 1.136433 5 Li s + 84 0.988391 5 Li dxy 145 -0.990400 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.446216D-01 + MO Center= -3.0D-01, -1.2D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.185951 6 Li s 33 4.967585 2 H s + 53 4.844228 4 H s 14 2.862987 1 Li s + 6 -1.847510 1 Li s 99 1.289489 6 Li px + 101 1.286876 6 Li pz 9 -0.962240 1 Li pz + 7 -0.935360 1 Li px 114 0.924057 6 Li dxz + + Vector 73 Occ=0.000000D+00 E= 2.459427D-01 + MO Center= -1.8D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.439692 4 H s 33 3.330058 2 H s + 73 -2.137811 5 Li s 131 2.124552 7 Li s + 32 2.112035 2 H s 52 -2.118953 4 H s + 69 1.932317 5 Li s 127 -1.926062 7 Li s + 97 -1.077511 6 Li pz 95 1.067777 6 Li px + + Vector 74 Occ=0.000000D+00 E= 2.601589D-01 + MO Center= -7.7D-01, -1.1D+00, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.197642 1 Li dxx 29 -1.198559 1 Li dzz + 52 -1.167486 4 H s 32 1.125774 2 H s + 127 0.993649 7 Li s 69 -0.971096 5 Li s + 128 0.659773 7 Li px 72 -0.651534 5 Li pz + 83 0.637198 5 Li dxx 146 -0.639519 7 Li dzz + + Vector 75 Occ=0.000000D+00 E= 2.719105D-01 + MO Center= -4.7D-01, -9.5D-01, -4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.025629 1 Li s 102 -4.578902 6 Li s + 131 -2.199151 7 Li s 73 -2.185076 5 Li s + 10 1.747783 1 Li s 33 -1.674668 2 H s + 53 -1.644026 4 H s 25 1.234716 1 Li dxy + 28 1.227245 1 Li dyz 113 0.994698 6 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.859317D-01 + MO Center= 1.6D-01, -9.4D-01, 1.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.792668 1 Li s 33 4.596140 2 H s + 53 4.572669 4 H s 131 -4.188116 7 Li s + 32 4.165684 2 H s 73 -4.182515 5 Li s + 52 4.119486 4 H s 94 -4.064798 6 Li s + 10 -3.209333 1 Li s 95 2.589034 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.115589D-01 + MO Center= 5.3D-02, -1.1D+00, 6.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.331597 1 Li s 102 -8.329636 6 Li s + 10 -6.484650 1 Li s 94 3.842686 6 Li s + 98 3.576715 6 Li s 6 -3.460351 1 Li s + 7 -3.025977 1 Li px 9 -3.014407 1 Li pz + 95 -2.949435 6 Li px 97 -2.754578 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.125661D-01 + MO Center= -1.1D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.185337 5 Li s 131 -7.042188 7 Li s + 33 -5.712373 2 H s 53 5.679532 4 H s + 32 -5.142437 2 H s 52 5.142862 4 H s + 65 -3.086901 5 Li s 68 -3.083046 5 Li pz + 97 3.019157 6 Li pz 124 3.017127 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.444394D-01 + MO Center= 1.5D-01, -4.6D-01, 1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.776056 6 Li s 131 -3.323826 7 Li s + 73 -3.254614 5 Li s 123 2.817642 7 Li s + 26 2.798927 1 Li dxz 65 2.793863 5 Li s + 94 -2.769104 6 Li s 10 -2.290850 1 Li s + 98 -2.083274 6 Li s 127 2.033612 7 Li s + + Vector 80 Occ=0.000000D+00 E= 3.552428D-01 + MO Center= -5.9D-03, 1.6D+00, 3.2D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.779384 1 Li s 131 -4.220612 7 Li s + 73 -4.125997 5 Li s 6 -2.806865 1 Li s + 10 -2.149404 1 Li s 102 -1.978038 6 Li s + 127 1.883978 7 Li s 69 1.808871 5 Li s + 33 -1.736102 2 H s 53 -1.715353 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.582859D-01 + MO Center= -7.3D-01, -8.3D-01, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.643404 5 Li s 131 -6.452781 7 Li s + 17 2.398425 1 Li pz 15 -2.352783 1 Li px + 9 -2.259853 1 Li pz 7 2.219163 1 Li px + 69 -1.959765 5 Li s 65 -1.935848 5 Li s + 28 -1.872864 1 Li dyz 127 1.878514 7 Li s + + Vector 82 Occ=0.000000D+00 E= 3.667484D-01 + MO Center= -2.6D-01, 4.8D-03, -2.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.540315 1 Li s 6 2.036565 1 Li s + 98 -1.789904 6 Li s 123 1.380351 7 Li s + 65 1.304856 5 Li s 14 -1.202047 1 Li s + 27 -1.203529 1 Li dyy 102 1.206253 6 Li s + 33 1.157761 2 H s 53 1.116277 4 H s + + Vector 83 Occ=0.000000D+00 E= 3.695415D-01 + MO Center= -4.3D-01, -5.5D-01, -4.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.711462 7 Li s 73 8.653075 5 Li s + 17 2.532118 1 Li pz 15 -2.494386 1 Li px + 53 -1.963964 4 H s 33 1.952961 2 H s + 123 1.919276 7 Li s 65 -1.865747 5 Li s + 9 -1.653601 1 Li pz 7 1.604258 1 Li px + + Vector 84 Occ=0.000000D+00 E= 3.818484D-01 + MO Center= -3.0D-01, -9.6D-01, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.909471 1 Li s 102 -4.016048 6 Li s + 73 -3.818252 5 Li s 131 -3.798393 7 Li s + 32 1.650529 2 H s 52 1.619083 4 H s + 94 -1.213846 6 Li s 16 1.157423 1 Li py + 98 -1.120492 6 Li s 15 1.004160 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.852727D-01 + MO Center= 7.3D-02, -9.3D-01, 4.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.467526 7 Li s 73 1.399761 5 Li s + 33 1.020787 2 H s 53 -1.003112 4 H s + 66 -0.628503 5 Li px 9 0.616483 1 Li pz + 7 -0.613300 1 Li px 126 0.615181 7 Li pz + 51 -0.557797 4 H s 31 0.552969 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.933985D-01 + MO Center= -2.3D-01, -3.1D-01, -2.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.876520 5 Li s 131 -1.796477 7 Li s + 9 1.275166 1 Li pz 7 -1.231248 1 Li px + 66 -1.098615 5 Li px 126 1.089727 7 Li pz + 146 -1.079203 7 Li dzz 65 -1.065751 5 Li s + 83 1.062305 5 Li dxx 123 1.063090 7 Li s + + Vector 87 Occ=0.000000D+00 E= 3.941806D-01 + MO Center= -3.9D-01, -1.0D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.833305 1 Li s 131 -2.670217 7 Li s + 73 -2.602798 5 Li s 94 -2.371715 6 Li s + 33 -2.018443 2 H s 53 -2.016560 4 H s + 112 1.673487 6 Li dxx 117 1.678001 6 Li dzz + 115 1.643102 6 Li dyy 69 1.178503 5 Li s + + Vector 88 Occ=0.000000D+00 E= 3.998041D-01 + MO Center= -8.4D-02, -5.3D-01, -7.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.902749 2 H s 53 2.875775 4 H s + 98 -1.779389 6 Li s 26 1.150829 1 Li dxz + 69 -1.034501 5 Li s 127 -1.031413 7 Li s + 95 0.989094 6 Li px 97 0.972474 6 Li pz + 67 0.944125 5 Li py 125 0.948005 7 Li py + + Vector 89 Occ=0.000000D+00 E= 4.062029D-01 + MO Center= 1.1D-01, -1.0D+00, 9.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.542445 1 Li s 102 -3.694699 6 Li s + 10 -1.351325 1 Li s 73 -1.334545 5 Li s + 131 -1.326597 7 Li s 6 -1.315628 1 Li s + 96 1.177287 6 Li py 7 -1.065324 1 Li px + 9 -1.046697 1 Li pz 112 0.925071 6 Li dxx + + Vector 90 Occ=0.000000D+00 E= 4.215773D-01 + MO Center= -7.9D-01, -9.5D-01, -7.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.793704 1 Li pz 7 2.727872 1 Li px + 33 -2.180816 2 H s 53 2.162643 4 H s + 146 1.975432 7 Li dzz 83 -1.961508 5 Li dxx + 126 -1.889910 7 Li pz 66 1.875418 5 Li px + 73 -1.748276 5 Li s 131 1.736442 7 Li s + + Vector 91 Occ=0.000000D+00 E= 4.254974D-01 + MO Center= -6.7D-02, -1.4D+00, -6.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.427363 1 Li s 26 -4.169124 1 Li dxz + 7 -3.112632 1 Li px 95 -3.035362 6 Li px + 9 -3.018053 1 Li pz 97 -2.980222 6 Li pz + 114 2.633197 6 Li dxz 112 2.601995 6 Li dxx + 117 2.557064 6 Li dzz 131 -2.478172 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.460341D-01 + MO Center= -8.2D-01, -1.7D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.491952 1 Li s 131 -2.798958 7 Li s + 73 -2.782393 5 Li s 32 -2.214113 2 H s + 52 -2.163008 4 H s 8 -1.946356 1 Li py + 102 -1.706237 6 Li s 6 -1.273915 1 Li s + 26 1.258190 1 Li dxz 4 1.106686 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.580346D-01 + MO Center= -1.5D-02, -8.5D-01, -3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.392858 2 H s 52 -4.092388 4 H s + 9 -3.807789 1 Li pz 7 3.699450 1 Li px + 95 2.470721 6 Li px 97 -2.394768 6 Li pz + 127 -2.081532 7 Li s 69 2.047854 5 Li s + 65 1.792306 5 Li s 13 1.761461 1 Li pz + + Vector 94 Occ=0.000000D+00 E= 4.626219D-01 + MO Center= -4.1D-01, -1.2D+00, -4.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.176692 4 H s 32 4.847923 2 H s + 53 2.463033 4 H s 33 2.435132 2 H s + 98 -2.212331 6 Li s 124 -2.173361 7 Li px + 68 -2.153801 5 Li pz 102 1.895735 6 Li s + 141 -1.852505 7 Li dxx 88 -1.807048 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.705617D-01 + MO Center= 4.0D-01, 3.0D+00, 4.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.640261 1 Li pz 7 1.629801 1 Li px + 52 -1.559847 4 H s 131 -1.541242 7 Li s + 73 1.517405 5 Li s 32 1.495711 2 H s + 127 1.051937 7 Li s 69 -1.027713 5 Li s + 97 -0.855216 6 Li pz 95 0.835816 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.775923D-01 + MO Center= -4.1D-01, -2.2D-01, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.782905 1 Li dzz 24 3.751888 1 Li dxx + 6 -2.714400 1 Li s 27 2.112493 1 Li dyy + 10 -1.899417 1 Li s 9 1.885323 1 Li pz + 7 1.857257 1 Li px 97 1.758260 6 Li pz + 95 1.748038 6 Li px 112 -1.607557 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 4.986768D-01 + MO Center= -1.1D-01, -1.4D+00, -9.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.667508 2 H s 52 -4.596098 4 H s + 124 -2.058054 7 Li px 68 2.035593 5 Li pz + 141 -1.813911 7 Li dxx 88 1.791475 5 Li dzz + 131 1.628102 7 Li s 73 -1.605831 5 Li s + 53 1.299756 4 H s 33 -1.258438 2 H s + + Vector 98 Occ=0.000000D+00 E= 5.121151D-01 + MO Center= 1.5D-01, 1.6D+00, 1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.443382 6 Li s 33 -2.927291 2 H s + 53 -2.929703 4 H s 29 -2.300552 1 Li dzz + 24 -2.279060 1 Li dxx 102 -2.125988 6 Li s + 32 1.676739 2 H s 52 1.664701 4 H s + 73 1.535078 5 Li s 131 1.486910 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.236732D-01 + MO Center= 3.8D-01, 2.8D+00, 3.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.604281 6 Li s 14 -5.946482 1 Li s + 42 -3.508328 3 H s 149 3.307175 8 H s + 43 3.062706 3 H s 150 -2.986906 8 H s + 103 -1.245043 6 Li px 105 -1.231674 6 Li pz + 123 1.150659 7 Li s 65 1.143798 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.512756D-01 + MO Center= 1.1D-02, -2.1D-02, 4.0D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.399302 6 Li s 95 2.684862 6 Li px + 97 2.645675 6 Li pz 26 2.610880 1 Li dxz + 14 -2.239815 1 Li s 33 -2.116829 2 H s + 53 -2.117926 4 H s 98 2.077980 6 Li s + 65 -2.025124 5 Li s 123 -2.022487 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.800163D-01 + MO Center= -4.8D-01, -1.4D+00, -4.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.593073 1 Li pz 7 2.546697 1 Li px + 32 -2.414414 2 H s 52 2.391354 4 H s + 53 -2.158302 4 H s 33 2.138652 2 H s + 131 2.098496 7 Li s 73 -2.082295 5 Li s + 65 -1.917721 5 Li s 123 1.925916 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.880071D-01 + MO Center= -5.2D-03, -1.3D+00, -1.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.015533 6 Li s 14 3.087613 1 Li s + 33 2.918943 2 H s 53 2.914860 4 H s + 6 2.806672 1 Li s 98 -2.760181 6 Li s + 73 -2.601981 5 Li s 131 -2.585064 7 Li s + 32 -2.497116 2 H s 52 -2.493215 4 H s + + Vector 103 Occ=0.000000D+00 E= 7.144104D-01 + MO Center= 2.0D-01, -1.2D+00, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.276600 2 H s 52 -3.277838 4 H s + 73 1.390225 5 Li s 131 -1.385525 7 Li s + 69 -1.229513 5 Li s 127 1.229816 7 Li s + 65 1.169590 5 Li s 123 -1.171214 7 Li s + 97 -0.986963 6 Li pz 95 0.961854 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.328892D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.710495 6 Li s 32 -2.250280 2 H s + 52 -2.223119 4 H s 14 1.609123 1 Li s + 95 -1.220556 6 Li px 123 1.218616 7 Li s + 97 -1.201281 6 Li pz 98 -1.201778 6 Li s + 65 1.190963 5 Li s 124 0.932705 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.774545D-01 + MO Center= -2.0D-01, -1.4D+00, -2.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.753022 2 H s 52 -2.716843 4 H s + 9 -2.433702 1 Li pz 7 2.415821 1 Li px + 24 1.452752 1 Li dxx 29 -1.429361 1 Li dzz + 69 0.920765 5 Li s 127 -0.906541 7 Li s + 25 0.875190 1 Li dxy 28 -0.874906 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.103900D-01 + MO Center= 3.0D-01, 2.2D+00, 4.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.300103 6 Li s 6 1.084929 1 Li s + 14 -1.064659 1 Li s 32 -0.909858 2 H s + 33 0.820323 2 H s 98 -0.799688 6 Li s + 53 0.790739 4 H s 52 -0.775788 4 H s + 9 0.722695 1 Li pz 7 0.648617 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.119915D-01 + MO Center= 1.6D-01, -1.2D+00, 8.6D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.156865 5 Li s 52 1.121327 4 H s + 123 1.111068 7 Li s 32 -1.019296 2 H s + 127 0.769427 7 Li s 69 -0.735915 5 Li s + 59 -0.691498 4 H pz 37 0.685448 2 H px + 117 0.639640 6 Li dzz 83 0.620808 5 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.283361D-01 + MO Center= 1.8D-01, 8.4D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.904775 4 H s 32 1.872794 2 H s + 53 -1.339626 4 H s 33 -1.328020 2 H s + 6 -1.314843 1 Li s 65 -0.870466 5 Li s + 98 0.853172 6 Li s 123 -0.818009 7 Li s + 102 -0.728427 6 Li s 27 0.689846 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.378470D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848345 3 H px 49 -0.845751 3 H pz + 154 -0.840314 8 H px 156 0.837142 8 H pz + 131 -0.553642 7 Li s 73 0.545633 5 Li s + 69 -0.233383 5 Li s 127 0.224929 7 Li s + 15 -0.121078 1 Li px 17 0.120669 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.476565D-01 + MO Center= 4.7D-01, 3.0D+00, 4.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.025617 6 Li s 48 -1.117115 3 H py + 155 1.114252 8 H py 102 -1.090154 6 Li s + 52 1.056872 4 H s 14 1.034454 1 Li s + 32 1.031742 2 H s 10 -1.009072 1 Li s + 33 -0.883985 2 H s 53 -0.888346 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.824593D-01 + MO Center= 9.9D-03, -1.1D+00, -4.4D-04, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.543475 6 Li s 65 -1.341546 5 Li s + 123 -1.316561 7 Li s 33 1.093988 2 H s + 53 1.075292 4 H s 115 -0.984504 6 Li dyy + 59 -0.677381 4 H pz 37 -0.671021 2 H px + 127 -0.660969 7 Li s 69 -0.649281 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.120422D+00 + MO Center= -7.4D-01, -4.6D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.086271 7 Li dyz 78 1.049859 5 Li dxy + 79 0.749393 5 Li dxz 137 -0.738543 7 Li dxz + 145 0.505449 7 Li dyz 84 -0.484922 5 Li dxy + 85 -0.425233 5 Li dxz 143 0.420240 7 Li dxz + 13 -0.352890 1 Li pz 11 0.350779 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127587D+00 + MO Center= -6.7D-01, -5.1D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.261493 1 Li s 6 2.985253 1 Li s + 78 1.360657 5 Li dxy 139 1.337984 7 Li dyz + 73 1.324040 5 Li s 131 1.315312 7 Li s + 27 -0.942571 1 Li dyy 84 -0.804282 5 Li dxy + 145 -0.794710 7 Li dyz 98 0.560675 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.133296D+00 + MO Center= -7.0D-01, -4.9D-01, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.844879 7 Li dxz 79 0.804487 5 Li dxz + 77 0.584152 5 Li dxx 140 -0.581814 7 Li dzz + 143 0.437290 7 Li dxz 85 -0.415917 5 Li dxz + 136 0.370000 7 Li dxy 138 0.367989 7 Li dyy + 80 -0.362481 5 Li dyy 81 -0.361204 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.144172D+00 + MO Center= -1.1D-01, -8.2D-01, -1.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.315678 1 Li s 10 1.251228 1 Li s + 98 -1.086309 6 Li s 107 -0.776483 6 Li dxy + 110 -0.761385 6 Li dyz 14 -0.746830 1 Li s + 79 -0.737852 5 Li dxz 137 -0.738377 7 Li dxz + 94 -0.658899 6 Li s 32 -0.530511 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.151839D+00 + MO Center= 6.0D-01, -1.3D+00, 6.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.813519 1 Li s 94 -2.804635 6 Li s + 98 -1.937891 6 Li s 102 1.917137 6 Li s + 33 1.705087 2 H s 53 1.612956 4 H s + 123 -1.427686 7 Li s 65 -1.352881 5 Li s + 10 1.314596 1 Li s 32 1.125816 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.153053D+00 + MO Center= -3.1D-01, -7.8D-01, -3.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.917185 1 Li s 10 2.477467 1 Li s + 65 -2.102611 5 Li s 123 -2.110786 7 Li s + 27 -1.476693 1 Li dyy 98 -1.271745 6 Li s + 24 -1.182601 1 Li dxx 29 -1.176603 1 Li dzz + 14 -1.007451 1 Li s 77 0.852650 5 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.154892D+00 + MO Center= 2.7D-01, -1.0D+00, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.457379 6 Li s 115 -1.515095 6 Li dyy + 14 -1.336937 1 Li s 33 -1.268691 2 H s + 53 -1.267154 4 H s 98 1.187309 6 Li s + 131 0.974978 7 Li s 73 0.969241 5 Li s + 10 0.960799 1 Li s 111 -0.952647 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.158097D+00 + MO Center= -6.6D-02, -8.3D-01, -7.1D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.253604 5 Li s 123 -2.138208 7 Li s + 53 -1.835108 4 H s 33 1.765328 2 H s + 52 -1.110399 4 H s 32 1.057168 2 H s + 73 -0.939024 5 Li s 131 0.935913 7 Li s + 83 -0.854277 5 Li dxx 146 0.845061 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.171706D+00 + MO Center= -1.2D-01, -8.5D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.763541 2 H s 53 -1.742805 4 H s + 32 1.317290 2 H s 52 -1.304874 4 H s + 65 -1.073110 5 Li s 123 1.042453 7 Li s + 86 0.818507 5 Li dyy 144 -0.816246 7 Li dyy + 110 -0.788559 6 Li dyz 107 0.781209 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.175285D+00 + MO Center= 5.1D-01, -1.2D+00, 5.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.503004 7 Li s 73 1.425979 5 Li s + 65 -1.268257 5 Li s 110 1.143126 6 Li dyz + 69 -1.125255 5 Li s 107 -1.121653 6 Li dxy + 127 1.071437 7 Li s 123 1.022026 7 Li s + 53 0.925270 4 H s 52 0.859557 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.175417D+00 + MO Center= 4.5D-01, -1.1D+00, 4.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.932323 7 Li s 14 1.840477 1 Li s + 65 -1.714165 5 Li s 6 -1.600176 1 Li s + 108 -1.602383 6 Li dxz 33 1.536783 2 H s + 53 1.441001 4 H s 114 1.397661 6 Li dxz + 94 1.116946 6 Li s 98 -0.914404 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.186865D+00 + MO Center= -6.9D-01, -5.3D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.157831 5 Li s 123 -2.156298 7 Li s + 73 -1.559245 5 Li s 131 1.552439 7 Li s + 69 0.951326 5 Li s 127 -0.952059 7 Li s + 32 0.848992 2 H s 52 -0.844619 4 H s + 81 0.738021 5 Li dyz 136 -0.727929 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.200877D+00 + MO Center= -4.4D-01, -6.7D-01, -4.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.939209 6 Li s 10 1.463320 1 Li s + 33 -1.377011 2 H s 53 -1.374725 4 H s + 14 -1.075368 1 Li s 65 -1.055089 5 Li s + 123 -1.051084 7 Li s 73 0.838435 5 Li s + 95 -0.829331 6 Li px 131 0.832205 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.218064D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.506301 6 Li s 65 -2.117704 5 Li s + 123 -2.080315 7 Li s 112 -1.671885 6 Li dxx + 117 -1.676771 6 Li dzz 115 -1.585202 6 Li dyy + 10 -1.403590 1 Li s 26 -1.284483 1 Li dxz + 20 1.196261 1 Li dxz 6 -1.044337 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.249101D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.379812 1 Li dxy 22 -1.359501 1 Li dyz + 10 1.294329 1 Li s 94 -1.230297 6 Li s + 32 0.890551 2 H s 52 0.892259 4 H s + 65 -0.884213 5 Li s 123 -0.880342 7 Li s + 25 0.838964 1 Li dxy 28 0.827305 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275362D+00 + MO Center= -9.4D-01, -1.5D+00, -9.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.743501 5 Li s 123 -1.720558 7 Li s + 32 -1.250263 2 H s 52 1.251897 4 H s + 9 1.115238 1 Li pz 7 -1.088846 1 Li px + 28 1.064505 1 Li dyz 25 -1.048059 1 Li dxy + 73 -1.008887 5 Li s 131 1.003163 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.295279D+00 + MO Center= -8.0D-01, -1.3D+00, -8.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.477472 6 Li s 65 -2.993408 5 Li s + 123 -2.923163 7 Li s 14 -2.374236 1 Li s + 20 1.362145 1 Li dxz 26 -1.307041 1 Li dxz + 115 -1.114781 6 Li dyy 112 -1.077530 6 Li dxx + 117 -1.077656 6 Li dzz 88 1.033961 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.309771D+00 + MO Center= -9.0D-01, -1.4D+00, -8.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.132768 7 Li s 65 3.114658 5 Li s + 131 1.344943 7 Li s 73 -1.329628 5 Li s + 28 1.159002 1 Li dyz 25 -1.148117 1 Li dxy + 22 -1.091419 1 Li dyz 19 1.081938 1 Li dxy + 9 0.914666 1 Li pz 7 -0.903682 1 Li px + + Vector 130 Occ=0.000000D+00 E= 1.330054D+00 + MO Center= 5.5D-01, 3.7D+00, 5.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.423907 3 H s 148 -6.421436 8 H s + 47 2.823088 3 H px 49 2.822505 3 H pz + 154 2.823116 8 H px 156 2.822632 8 H pz + 102 -1.885975 6 Li s 14 1.419703 1 Li s + 149 -1.082175 8 H s 42 1.071926 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.386484D+00 + MO Center= -1.9D-01, -1.1D+00, -2.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.531230 5 Li s 123 2.504080 7 Li s + 26 -1.116475 1 Li dxz 83 -1.082487 5 Li dxx + 146 -1.070649 7 Li dzz 86 -0.995156 5 Li dyy + 94 -0.992354 6 Li s 144 -0.985143 7 Li dyy + 82 -0.894203 5 Li dzz 135 -0.882625 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.434736D+00 + MO Center= 1.5D-02, -1.1D+00, 2.3D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.999401 5 Li s 123 -7.033804 7 Li s + 146 2.631116 7 Li dzz 83 -2.617106 5 Li dxx + 86 -2.454043 5 Li dyy 144 2.463717 7 Li dyy + 88 -2.377746 5 Li dzz 141 2.383699 7 Li dxx + 82 -1.573212 5 Li dzz 135 1.579095 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.483173D+00 + MO Center= -3.5D-01, -9.8D-01, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.286768 7 Li s 65 11.208119 5 Li s + 6 10.594373 1 Li s 94 10.580043 6 Li s + 141 -4.007999 7 Li dxx 88 -3.985721 5 Li dzz + 112 -3.792907 6 Li dxx 117 -3.794606 6 Li dzz + 144 -3.789850 7 Li dyy 86 -3.766501 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.507554D+00 + MO Center= -5.7D-01, -5.6D-01, -5.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.786334 7 Li s 65 13.714455 5 Li s + 88 -4.710761 5 Li dzz 141 4.731968 7 Li dxx + 146 4.548821 7 Li dzz 83 -4.521477 5 Li dxx + 86 -4.438135 5 Li dyy 144 4.456559 7 Li dyy + 77 -2.418227 5 Li dxx 140 2.426000 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.531033D+00 + MO Center= 5.4D-01, -1.2D+00, 5.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.991622 6 Li s 65 -8.544255 5 Li s + 123 -8.382354 7 Li s 112 -6.714863 6 Li dxx + 117 -6.701328 6 Li dzz 115 -6.098002 6 Li dyy + 109 -3.520318 6 Li dyy 90 -3.317840 6 Li s + 88 3.006304 5 Li dzz 106 -2.994506 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602232D+00 + MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.880531 1 Li s 24 -7.447373 1 Li dxx + 29 -7.455435 1 Li dzz 27 -6.698189 1 Li dyy + 65 -6.350093 5 Li s 123 -6.311958 7 Li s + 94 -5.027547 6 Li s 21 -3.753517 1 Li dyy + 2 -3.627558 1 Li s 18 -3.355798 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.244649D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.260881 1 Li s 148 1.480548 8 H s + 41 1.400531 3 H s 131 -1.182421 7 Li s + 73 -1.173739 5 Li s 102 -1.148668 6 Li s + 147 -1.135871 8 H s 40 -1.108664 3 H s + 42 -1.063907 3 H s 149 -1.064040 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.360919D+00 + MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.699154 3 H s 148 -3.675399 8 H s + 102 3.544128 6 Li s 14 -2.080532 1 Li s + 42 -2.049600 3 H s 149 2.028624 8 H s + 150 -1.559924 8 H s 43 1.551818 3 H s + 40 -1.107149 3 H s 147 1.089652 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.378423D+00 + MO Center= 1.1D-01, -1.3D+00, 9.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.231755 2 H s 52 3.235881 4 H s + 31 -2.014617 2 H s 51 -2.019981 4 H s + 53 -1.501063 4 H s 33 -1.492439 2 H s + 30 1.164567 2 H s 50 1.167702 4 H s + 98 1.141276 6 Li s 102 -0.641930 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.402238D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.502580 2 H s 52 -3.484910 4 H s + 31 -2.036681 2 H s 51 2.030329 4 H s + 30 1.170754 2 H s 50 -1.167344 4 H s + 53 1.031115 4 H s 33 -1.022681 2 H s + 95 0.792479 6 Li px 97 -0.796154 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.219027D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.556438 3 H s 148 0.556778 8 H s + 44 0.521262 3 H px 46 0.521118 3 H pz + 151 -0.519868 8 H px 153 -0.519815 8 H pz + 47 -0.387797 3 H px 49 -0.387712 3 H pz + 154 0.386619 8 H px 156 0.386561 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.539901D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596438 8 H px 153 -0.596228 8 H pz + 44 0.587076 3 H px 46 -0.587025 3 H pz + 127 -0.340666 7 Li s 69 0.334908 5 Li s + 154 -0.289392 8 H px 156 0.289241 8 H pz + 47 -0.285580 3 H px 49 0.285599 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563042D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.908977 6 Li s 45 0.840028 3 H py + 152 0.834543 8 H py 33 0.604647 2 H s + 53 0.605903 4 H s 94 -0.442548 6 Li s + 48 -0.418938 3 H py 155 -0.416717 8 H py + 102 0.353628 6 Li s 123 -0.330009 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.720003D+00 + MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.869456 2 H s 52 -0.868361 4 H s + 35 -0.847720 2 H py 55 0.843650 4 H py + 38 0.552634 2 H py 58 -0.549990 4 H py + 97 -0.299966 6 Li pz 95 0.296157 6 Li px + 68 0.287744 5 Li pz 124 -0.286534 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.745460D+00 + MO Center= 1.2D-01, -1.4D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.856579 2 H py 55 -0.857986 4 H py + 32 0.793757 2 H s 52 0.791168 4 H s + 38 0.574648 2 H py 58 0.575577 4 H py + 95 0.413587 6 Li px 97 0.406168 6 Li pz + 33 0.400057 2 H s 53 0.397817 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.825357D+00 + MO Center= 1.3D-01, -1.1D+00, 5.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.441916 1 Li s 54 -0.845806 4 H px + 36 -0.816915 2 H pz 14 -0.724732 1 Li s + 57 0.637999 4 H px 10 -0.632613 1 Li s + 52 -0.627319 4 H s 39 0.616195 2 H pz + 32 -0.595275 2 H s 7 0.550359 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.831165D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646714 3 H px 46 -0.645872 3 H pz + 151 -0.637140 8 H px 153 0.636365 8 H pz + 47 -0.469080 3 H px 49 0.468463 3 H pz + 154 0.463270 8 H px 156 -0.462714 8 H pz + 131 0.179765 7 Li s 73 -0.176336 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.836458D+00 + MO Center= 5.4D-01, 3.4D+00, 5.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.880141 8 H py 45 0.874994 3 H py + 155 0.644382 8 H py 48 -0.640634 3 H py + 6 -0.525281 1 Li s 98 0.524448 6 Li s + 14 0.336802 1 Li s 102 -0.249689 6 Li s + 52 0.234727 4 H s 10 -0.225012 1 Li s + + Vector 149 Occ=0.000000D+00 E= 3.838374D+00 + MO Center= 7.2D-02, -1.4D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.004808 2 H s 52 -0.984294 4 H s + 36 0.913582 2 H pz 54 -0.884618 4 H px + 9 -0.853738 1 Li pz 7 0.819426 1 Li px + 39 -0.700617 2 H pz 57 0.678285 4 H px + 13 0.421057 1 Li pz 11 -0.406608 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.971779D+00 + MO Center= 2.3D-01, -1.4D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.371680 6 Li s 65 -0.939650 5 Li s + 123 -0.881734 7 Li s 56 0.849747 4 H pz + 34 0.795814 2 H px 59 -0.755027 4 H pz + 37 -0.706775 2 H px 115 -0.671909 6 Li dyy + 14 0.578953 1 Li s 112 -0.493753 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.977493D+00 + MO Center= 3.1D-02, -1.4D+00, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.186141 7 Li s 65 1.124581 5 Li s + 34 0.915755 2 H px 56 -0.866751 4 H pz + 37 -0.815887 2 H px 59 0.771807 4 H pz + 73 -0.393129 5 Li s 131 0.387718 7 Li s + 144 0.302262 7 Li dyy 86 -0.286707 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305258D+00 + MO Center= -2.3D-01, -9.0D-01, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.817999 5 Li s 123 2.819224 7 Li s + 94 2.795948 6 Li s 6 -1.738460 1 Li s + 60 -0.874900 5 Li s 118 -0.875298 7 Li s + 89 -0.863174 6 Li s 83 -0.714072 5 Li dxx + 115 -0.717309 6 Li dyy 86 -0.712463 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338155D+00 + MO Center= -6.9D-01, -4.8D-01, -6.9D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.369969 5 Li s 123 -3.363804 7 Li s + 73 1.171606 5 Li s 131 -1.166882 7 Li s + 60 -1.139306 5 Li s 118 1.136137 7 Li s + 61 0.887829 5 Li s 119 -0.884907 7 Li s + 86 -0.875988 5 Li dyy 88 -0.872376 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.383605D+00 + MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.298846 1 Li s 94 -1.895114 6 Li s + 65 1.807828 5 Li s 123 1.812006 7 Li s + 102 -1.049760 6 Li s 14 1.025532 1 Li s + 89 0.905472 6 Li s 1 -0.821113 1 Li s + 90 -0.814776 6 Li s 60 -0.728998 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.414269D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.687994 1 Li s 94 2.526350 6 Li s + 1 -1.248067 1 Li s 14 1.178904 1 Li s + 2 0.977756 1 Li s 89 -0.971970 6 Li s + 27 -0.957302 1 Li dyy 24 -0.951160 1 Li dxx + 29 -0.950552 1 Li dzz 18 -0.844815 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.015209D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.618214 3 H s 148 -1.618384 8 H s + 102 -1.175190 6 Li s 47 0.934226 3 H px + 49 0.934038 3 H pz 154 0.934484 8 H px + 156 0.934291 8 H pz 44 -0.820948 3 H px + 46 -0.820778 3 H pz 151 -0.821388 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781630D+00 + MO Center= -2.8D+00, -4.6D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586868 7 Li s 119 0.437459 7 Li s + 123 0.075414 7 Li s 131 -0.043817 7 Li s + 73 0.036719 5 Li s 141 -0.034128 7 Li dxx + 146 -0.033483 7 Li dzz 144 -0.032151 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781373D+00 + MO Center= 1.4D+00, -4.4D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586864 5 Li s 61 0.437462 5 Li s + 65 0.075268 5 Li s 73 -0.043979 5 Li s + 131 0.036933 7 Li s 88 -0.034167 5 Li dzz + 83 -0.033399 5 Li dxx 86 -0.032152 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.772675D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587257 6 Li s 90 0.435476 6 Li s + 94 0.084620 6 Li s 112 -0.040340 6 Li dxx + 117 -0.040256 6 Li dzz 115 -0.035625 6 Li dyy + 102 -0.030981 6 Li s 73 0.025170 5 Li s + 131 0.025182 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750494D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587213 1 Li s 2 0.433669 1 Li s + 6 0.097720 1 Li s 14 -0.063086 1 Li s + 24 -0.046189 1 Li dxx 29 -0.046268 1 Li dzz + 27 -0.041158 1 Li dyy 10 0.039395 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.509546D-01 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246795 3 H s 148 0.246304 8 H s + 42 0.190221 3 H s 149 0.189786 8 H s + 40 0.181817 3 H s 147 0.181756 8 H s + 14 -0.096914 1 Li s 131 0.038157 7 Li s + 73 0.037833 5 Li s 10 -0.035391 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.868787D-01 + MO Center= 6.9D-02, -1.3D+00, 7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.294756 2 H s 52 0.292264 4 H s + 94 0.188324 6 Li s 6 0.180039 1 Li s + 31 0.168623 2 H s 51 0.167503 4 H s + 30 0.115327 2 H s 50 0.114596 4 H s + 98 0.114502 6 Li s 65 0.113879 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.587360D-01 + MO Center= 8.2D-02, -1.3D+00, 5.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.324474 2 H s 52 -0.325637 4 H s + 51 -0.189014 4 H s 31 0.188026 2 H s + 65 -0.159029 5 Li s 123 0.157928 7 Li s + 50 -0.124960 4 H s 30 0.124277 2 H s + 61 0.060091 5 Li s 119 -0.059559 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.591929D-01 + MO Center= -1.1D+00, -8.5D-02, -9.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.429996 7 Li s 65 0.419085 5 Li s + 127 0.419106 7 Li s 69 0.409839 5 Li s + 102 -0.263238 6 Li s 14 0.236365 1 Li s + 98 -0.189868 6 Li s 124 -0.176640 7 Li px + 68 -0.171989 5 Li pz 33 -0.149285 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.554191D-01 + MO Center= -8.8D-01, -2.6D-03, -9.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.523054 5 Li s 131 -0.522787 7 Li s + 65 0.429194 5 Li s 123 -0.419589 7 Li s + 69 0.402832 5 Li s 127 -0.392737 7 Li s + 53 -0.206981 4 H s 33 0.203520 2 H s + 68 -0.200724 5 Li pz 124 0.196137 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.453999D-01 + MO Center= 1.9D+00, -1.4D+00, 1.8D+00, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.699356 6 Li s 102 0.382741 6 Li s + 94 0.302275 6 Li s 6 -0.165307 1 Li s + 33 -0.161274 2 H s 53 -0.161002 4 H s + 95 0.154450 6 Li px 97 0.152138 6 Li pz + 10 -0.142783 1 Li s 99 0.133874 6 Li px + + Vector 11 Occ=0.000000D+00 E=-1.284433D-01 + MO Center= -7.8D-01, -2.3D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.226489 1 Li s 10 0.669648 1 Li s + 102 -0.407594 6 Li s 73 -0.367936 5 Li s + 131 -0.364524 7 Li s 53 -0.313155 4 H s + 33 -0.311299 2 H s 98 0.228396 6 Li s + 6 0.207518 1 Li s 100 -0.144103 6 Li py + + Vector 12 Occ=0.000000D+00 E=-1.160184D-01 + MO Center= -5.1D-01, -7.2D-01, -5.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.279843 1 Li s 70 0.240297 5 Li px + 130 0.240357 7 Li pz 100 -0.211448 6 Li py + 129 -0.175805 7 Li py 71 -0.174238 5 Li py + 6 -0.161776 1 Li s 99 -0.161519 6 Li px + 101 -0.159081 6 Li pz 126 0.141965 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.072882D-01 + MO Center= -9.9D-02, -5.2D-01, -1.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.528422 5 Li s 131 -1.528738 7 Li s + 33 0.601718 2 H s 53 -0.601017 4 H s + 17 0.561991 1 Li pz 15 -0.552738 1 Li px + 101 -0.335062 6 Li pz 99 0.329051 6 Li px + 128 -0.280520 7 Li px 72 0.277238 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.001596D-01 + MO Center= -2.5D-01, -1.3D+00, -2.5D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.448626 5 Li py 129 -0.450414 7 Li py + 33 -0.333932 2 H s 53 0.335447 4 H s + 101 0.302883 6 Li pz 99 -0.300135 6 Li px + 73 -0.218396 5 Li s 70 -0.215344 5 Li px + 131 0.215645 7 Li s 130 0.214021 7 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.617744D-02 + MO Center= 6.3D-01, -4.9D-01, 6.2D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.211579 6 Li s 14 -1.633610 1 Li s + 43 -0.822064 3 H s 100 0.754032 6 Li py + 150 0.729149 8 H s 103 -0.360988 6 Li px + 105 -0.353224 6 Li pz 104 0.330562 6 Li py + 15 -0.286304 1 Li px 17 -0.275328 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.761094D-02 + MO Center= -1.3D-01, -4.7D-01, -1.3D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.622091 6 Li s 14 -1.244574 1 Li s + 33 -0.697682 2 H s 53 -0.697761 4 H s + 12 -0.529486 1 Li py 72 0.478716 5 Li pz + 128 0.477214 7 Li px 69 0.420852 5 Li s + 127 0.415602 7 Li s 103 -0.398088 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.469743D-02 + MO Center= 4.7D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.240948 7 Li s 73 1.219926 5 Li s + 33 1.154810 2 H s 53 -1.156134 4 H s + 101 -0.863597 6 Li pz 99 0.848097 6 Li px + 130 0.482486 7 Li pz 70 -0.479808 5 Li px + 134 0.385289 7 Li pz 74 -0.378708 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.356587D-02 + MO Center= 3.0D-01, -7.2D-01, 2.7D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.387296 6 Li s 73 -2.104571 5 Li s + 131 -2.082582 7 Li s 150 1.182301 8 H s + 43 -1.036148 3 H s 69 -0.851032 5 Li s + 127 -0.855189 7 Li s 10 0.803403 1 Li s + 104 0.676608 6 Li py 72 -0.598092 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-6.836110D-02 + MO Center= 1.1D+00, 1.2D+00, 1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.780332 1 Li s 102 -5.774741 6 Li s + 73 -2.551398 5 Li s 131 -2.551308 7 Li s + 10 0.911737 1 Li s 103 0.872842 6 Li px + 105 0.863693 6 Li pz 150 -0.836669 8 H s + 15 0.727382 1 Li px 17 0.714809 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.544573D-02 + MO Center= -2.5D-01, 1.1D+00, -2.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.365567 6 Li s 73 -5.138736 5 Li s + 131 -5.107298 7 Li s 14 1.696474 1 Li s + 43 -1.683852 3 H s 98 1.476493 6 Li s + 150 1.285429 8 H s 103 -1.163962 6 Li px + 105 -1.166828 6 Li pz 76 -1.075858 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.316618D-02 + MO Center= -6.5D-01, -3.0D+00, -6.6D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.713752 1 Li s 102 -2.411927 6 Li s + 33 -1.263321 2 H s 10 -1.255731 1 Li s + 53 -1.258950 4 H s 15 1.205762 1 Li px + 17 1.180074 1 Li pz 98 0.828065 6 Li s + 131 -0.680369 7 Li s 73 -0.651925 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.028436D-02 + MO Center= 4.2D-01, 1.3D-01, 4.6D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.401954 7 Li s 73 3.256447 5 Li s + 103 -1.352368 6 Li px 105 1.336927 6 Li pz + 132 -1.312707 7 Li px 76 1.280174 5 Li pz + 99 -1.002025 6 Li px 101 1.006972 6 Li pz + 128 -0.764003 7 Li px 72 0.750295 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.273196D-02 + MO Center= -1.3D+00, -2.5D-01, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.079098 1 Li s 102 2.533165 6 Li s + 73 -2.470517 5 Li s 131 -2.447325 7 Li s + 98 1.381453 6 Li s 74 1.010372 5 Li px + 134 1.013539 7 Li pz 10 0.866160 1 Li s + 16 0.777076 1 Li py 17 -0.774450 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.190842D-02 + MO Center= 2.7D+00, -1.1D+00, 2.7D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.103058 1 Li s 102 -12.000310 6 Li s + 10 3.368796 1 Li s 98 -2.810607 6 Li s + 103 2.736949 6 Li px 105 2.696055 6 Li pz + 15 1.943366 1 Li px 17 1.899863 1 Li pz + 150 -1.473462 8 H s 73 -1.426336 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.012515D-02 + MO Center= -1.7D+00, 6.3D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.917924 5 Li pz 132 -0.911282 7 Li px + 72 0.789006 5 Li pz 128 -0.785534 7 Li px + 69 0.768488 5 Li s 127 -0.761141 7 Li s + 53 -0.626344 4 H s 33 0.610864 2 H s + 17 -0.526980 1 Li pz 15 0.493683 1 Li px + + Vector 26 Occ=0.000000D+00 E=-4.664741D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.178096 1 Li s 102 -7.309458 6 Li s + 10 2.973319 1 Li s 73 -1.977675 5 Li s + 131 -1.947619 7 Li s 15 1.814829 1 Li px + 17 1.775647 1 Li pz 16 1.247071 1 Li py + 11 0.975329 1 Li px 13 0.964680 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.525902D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.909603 5 Li s 131 -2.901095 7 Li s + 17 2.455239 1 Li pz 15 -2.422010 1 Li px + 105 -0.891235 6 Li pz 103 0.863329 6 Li px + 134 0.347086 7 Li pz 74 -0.344108 5 Li px + 75 0.285322 5 Li py 133 -0.286645 7 Li py + + Vector 28 Occ=0.000000D+00 E=-4.176348D-02 + MO Center= 6.3D-01, -1.6D+00, 5.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.495321 1 Li pz 15 2.407139 1 Li px + 103 -1.463376 6 Li px 105 1.420613 6 Li pz + 133 -1.117674 7 Li py 75 1.103112 5 Li py + 132 -1.007324 7 Li px 76 0.996500 5 Li pz + 73 -0.573281 5 Li s 131 0.465821 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.844814D-02 + MO Center= 1.5D-01, -1.3D+00, 1.3D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.020469 1 Li s 131 -8.501399 7 Li s + 73 -8.405474 5 Li s 16 4.151324 1 Li py + 102 -2.609616 6 Li s 104 1.698724 6 Li py + 17 1.594505 1 Li pz 15 1.528001 1 Li px + 76 -1.467842 5 Li pz 132 -1.438814 7 Li px + + Vector 30 Occ=0.000000D+00 E=-3.747820D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.737985 1 Li s 73 -10.113359 5 Li s + 131 -10.064815 7 Li s 102 7.850256 6 Li s + 16 3.774140 1 Li py 76 -2.391070 5 Li pz + 132 -2.375281 7 Li px 103 -1.330739 6 Li px + 105 -1.311757 6 Li pz 98 1.163193 6 Li s + + Vector 31 Occ=0.000000D+00 E=-3.054936D-02 + MO Center= 1.2D-01, -1.3D+00, 1.4D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.507923 1 Li s 73 -16.924181 5 Li s + 131 -15.964753 7 Li s 76 -4.651916 5 Li pz + 132 -4.537777 7 Li px 15 4.187676 1 Li px + 17 3.741872 1 Li pz 104 2.825386 6 Li py + 10 2.381678 1 Li s 98 -1.685088 6 Li s + + Vector 32 Occ=0.000000D+00 E=-2.973741D-02 + MO Center= -3.3D-01, -2.3D+00, -3.5D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.686683 5 Li s 131 -43.898784 7 Li s + 17 17.410393 1 Li pz 15 -17.099051 1 Li px + 134 6.292581 7 Li pz 74 -6.203748 5 Li px + 75 -5.361973 5 Li py 133 5.339302 7 Li py + 132 -4.820125 7 Li px 76 4.792149 5 Li pz + + Vector 33 Occ=0.000000D+00 E=-2.696602D-02 + MO Center= -1.0D+00, -9.8D-01, -9.7D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 50.249125 1 Li s 131 -23.492852 7 Li s + 73 -23.212249 5 Li s 134 5.417031 7 Li pz + 74 5.330855 5 Li px 16 5.005255 1 Li py + 76 -2.888851 5 Li pz 132 -2.854973 7 Li px + 102 -2.585678 6 Li s 75 2.151048 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.579037D-02 + MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.158778 5 Li s 131 -5.118696 7 Li s + 15 -4.303948 1 Li px 17 4.325198 1 Li pz + 105 -3.996537 6 Li pz 103 3.887730 6 Li px + 74 -3.647905 5 Li px 134 3.653585 7 Li pz + 69 1.046397 5 Li s 127 -1.023096 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.325061D-02 + MO Center= 6.7D-01, -1.0D+00, 6.9D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -44.732598 6 Li s 14 43.487234 1 Li s + 103 8.287335 6 Li px 105 8.067325 6 Li pz + 15 7.408528 1 Li px 17 7.385896 1 Li pz + 10 2.201135 1 Li s 150 1.679697 8 H s + 69 -1.535883 5 Li s 127 -1.525000 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.217155D-02 + MO Center= -1.6D+00, 1.4D-01, -1.5D+00, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.686036 5 Li s 131 -17.143977 7 Li s + 76 5.134786 5 Li pz 132 -5.011507 7 Li px + 105 2.886466 6 Li pz 17 2.612740 1 Li pz + 33 -2.606850 2 H s 53 2.579542 4 H s + 103 -2.541029 6 Li px 15 -2.387386 1 Li px + + Vector 37 Occ=0.000000D+00 E=-2.155541D-02 + MO Center= 3.0D-01, -6.5D-01, 2.4D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.006907 6 Li s 10 7.982655 1 Li s + 131 -5.809143 7 Li s 73 -5.671474 5 Li s + 14 -5.482293 1 Li s 69 -3.946588 5 Li s + 127 -3.946928 7 Li s 103 -3.423866 6 Li px + 105 -3.338366 6 Li pz 12 2.214137 1 Li py + + Vector 38 Occ=0.000000D+00 E=-1.828524D-02 + MO Center= -4.1D-01, -8.4D-01, -4.4D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.205325 1 Li s 102 -16.471069 6 Li s + 131 -7.614274 7 Li s 98 -7.401962 6 Li s + 73 -7.047384 5 Li s 17 4.245725 1 Li pz + 15 4.114973 1 Li px 33 3.860056 2 H s + 53 3.858298 4 H s 16 3.454266 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.506985D-02 + MO Center= -4.3D-01, 8.9D-01, -3.1D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.377909 5 Li s 131 -22.644537 7 Li s + 15 -10.566460 1 Li px 17 10.574616 1 Li pz + 127 5.884464 7 Li s 69 -5.761439 5 Li s + 134 4.410239 7 Li pz 11 4.363152 1 Li px + 74 -4.356556 5 Li px 13 -3.681282 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.480193D-02 + MO Center= -1.2D+00, -1.9D-01, -1.3D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.766636 6 Li s 131 -9.453034 7 Li s + 10 -7.649483 1 Li s 14 -5.394297 1 Li s + 98 4.566893 6 Li s 73 -3.613408 5 Li s + 13 -3.323923 1 Li pz 103 -3.192927 6 Li px + 105 -3.202701 6 Li pz 132 -2.558008 7 Li px + + Vector 41 Occ=0.000000D+00 E=-1.176158D-02 + MO Center= 5.7D-02, 1.3D+00, 7.0D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.827577 1 Li s 73 -20.021048 5 Li s + 131 -19.812374 7 Li s 16 6.411402 1 Li py + 74 4.488661 5 Li px 134 4.502388 7 Li pz + 76 -3.282889 5 Li pz 132 -3.205313 7 Li px + 98 -3.154258 6 Li s 10 1.738632 1 Li s + + Vector 42 Occ=0.000000D+00 E= 4.400681D-04 + MO Center= 1.4D-01, -1.5D+00, 1.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.496404 6 Li s 69 -5.021310 5 Li s + 127 -5.006215 7 Li s 98 -4.941676 6 Li s + 73 -4.834855 5 Li s 131 -4.654760 7 Li s + 10 4.460082 1 Li s 33 2.987036 2 H s + 53 2.974359 4 H s 103 -2.540269 6 Li px + + Vector 43 Occ=0.000000D+00 E= 2.570458D-03 + MO Center= -2.6D-01, 2.3D-01, -2.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.933564 1 Li s 73 -7.496387 5 Li s + 131 -7.368000 7 Li s 76 -1.396737 5 Li pz + 132 -1.366998 7 Li px 74 1.334907 5 Li px + 134 1.337041 7 Li pz 16 0.952056 1 Li py + 69 0.911131 5 Li s 127 0.898873 7 Li s + + Vector 44 Occ=0.000000D+00 E= 5.402965D-03 + MO Center= -4.0D-01, -2.5D+00, -4.2D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 23.682846 5 Li s 131 -23.729102 7 Li s + 17 11.378876 1 Li pz 15 -11.163442 1 Li px + 33 -3.323689 2 H s 53 3.334009 4 H s + 134 3.243409 7 Li pz 74 -3.191627 5 Li px + 75 -2.899435 5 Li py 133 2.887951 7 Li py + + Vector 45 Occ=0.000000D+00 E= 8.004910D-03 + MO Center= -1.1D+00, -1.8D+00, -1.0D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.868973 5 Li s 131 -11.593887 7 Li s + 15 -3.361305 1 Li px 17 3.365135 1 Li pz + 33 -3.359741 2 H s 53 3.316658 4 H s + 75 -2.006956 5 Li py 133 1.963255 7 Li py + 76 1.417791 5 Li pz 105 1.422632 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 8.274526D-03 + MO Center= -6.3D-01, -4.0D-01, -6.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.562001 1 Li s 102 -9.736876 6 Li s + 73 -6.748896 5 Li s 131 -6.704883 7 Li s + 15 3.158523 1 Li px 17 3.048655 1 Li pz + 10 -2.137014 1 Li s 76 -1.973445 5 Li pz + 132 -1.964813 7 Li px 103 1.615752 6 Li px + + Vector 47 Occ=0.000000D+00 E= 1.608671D-02 + MO Center= -6.0D-01, -3.3D-01, -5.7D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.323063 5 Li s 131 -17.174523 7 Li s + 17 4.718489 1 Li pz 15 -4.664378 1 Li px + 33 -4.074652 2 H s 53 4.050169 4 H s + 76 2.886228 5 Li pz 132 -2.833282 7 Li px + 134 2.725962 7 Li pz 74 -2.702119 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.791175D-02 + MO Center= 5.4D-01, -1.8D+00, 5.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.725834 6 Li s 131 -16.775019 7 Li s + 73 -16.540263 5 Li s 14 11.248367 1 Li s + 98 -8.209678 6 Li s 132 -3.983690 7 Li px + 76 -3.961819 5 Li pz 103 -3.462333 6 Li px + 105 -3.376193 6 Li pz 16 3.128818 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.378540D-02 + MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.866556 1 Li s 102 -21.834489 6 Li s + 15 4.792256 1 Li px 17 4.750617 1 Li pz + 103 3.901922 6 Li px 105 3.838882 6 Li pz + 10 -3.746990 1 Li s 98 3.576803 6 Li s + 16 2.272921 1 Li py 69 -1.567671 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.838056D-02 + MO Center= -6.9D-01, -5.4D-01, -6.4D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.142246 7 Li s 73 11.002841 5 Li s + 17 5.578989 1 Li pz 15 -5.470998 1 Li px + 33 3.082866 2 H s 53 -3.053508 4 H s + 134 2.984047 7 Li pz 74 -2.939838 5 Li px + 128 -1.660235 7 Li px 72 1.595708 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.003562D-02 + MO Center= -2.5D-02, -1.2D+00, -3.1D-02, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -33.634292 7 Li s 73 33.328502 5 Li s + 17 11.104283 1 Li pz 15 -10.880011 1 Li px + 76 4.877053 5 Li pz 132 -4.850686 7 Li px + 69 -4.608095 5 Li s 127 4.425363 7 Li s + 134 4.056614 7 Li pz 74 -3.896232 5 Li px + + Vector 52 Occ=0.000000D+00 E= 3.113070D-02 + MO Center= 2.6D-01, -6.0D-01, 2.3D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.507156 1 Li s 98 6.356493 6 Li s + 73 -6.030837 5 Li s 131 -3.588446 7 Li s + 127 -2.684806 7 Li s 69 -2.430910 5 Li s + 100 2.352020 6 Li py 99 -1.978725 6 Li px + 101 -1.884594 6 Li pz 43 1.797875 3 H s + + Vector 53 Occ=0.000000D+00 E= 3.318303D-02 + MO Center= -5.4D-01, -1.8D+00, -5.5D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.551551 1 Li s 102 -15.483223 6 Li s + 73 -15.286404 5 Li s 131 -15.149022 7 Li s + 33 4.962448 2 H s 53 4.964109 4 H s + 15 3.558816 1 Li px 17 3.475966 1 Li pz + 16 3.413254 1 Li py 134 2.959685 7 Li pz + + Vector 54 Occ=0.000000D+00 E= 4.781838D-02 + MO Center= -6.4D-01, -1.7D+00, -6.4D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.381388 1 Li s 73 -14.059075 5 Li s + 131 -14.044559 7 Li s 10 -12.000931 1 Li s + 102 -7.280056 6 Li s 69 4.673906 5 Li s + 127 4.671795 7 Li s 33 -4.618432 2 H s + 53 -4.588688 4 H s 98 4.336031 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.837437D-02 + MO Center= -9.9D-01, -1.0D+00, -9.8D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.697968 1 Li s 131 -7.810169 7 Li s + 73 -7.662356 5 Li s 98 -5.554516 6 Li s + 10 -3.497160 1 Li s 102 3.369480 6 Li s + 16 3.080851 1 Li py 12 -2.429761 1 Li py + 53 2.432505 4 H s 33 2.368485 2 H s + + Vector 56 Occ=0.000000D+00 E= 6.568177D-02 + MO Center= 1.1D-01, -6.3D-01, 8.0D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.560352 5 Li s 131 -8.372809 7 Li s + 33 -4.844846 2 H s 53 4.853496 4 H s + 69 -4.394462 5 Li s 127 4.310333 7 Li s + 17 2.243656 1 Li pz 15 -2.228808 1 Li px + 76 1.858294 5 Li pz 132 -1.808926 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.471689D-02 + MO Center= -6.1D-01, -1.2D+00, -6.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.606407 2 H s 53 7.569729 4 H s + 10 -6.791640 1 Li s 102 2.274969 6 Li s + 11 -2.174939 1 Li px 13 -2.117546 1 Li pz + 12 -1.289632 1 Li py 94 -1.295122 6 Li s + 98 -1.236302 6 Li s 127 -1.164914 7 Li s + + Vector 58 Occ=0.000000D+00 E= 7.942434D-02 + MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.130711 6 Li s 14 -12.513256 1 Li s + 150 -5.277953 8 H s 43 5.181506 3 H s + 73 -3.363314 5 Li s 131 -3.114046 7 Li s + 103 -3.086368 6 Li px 105 -3.049734 6 Li pz + 149 2.692547 8 H s 42 -2.672322 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.217257D-02 + MO Center= -6.5D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.865745 5 Li s 131 5.793236 7 Li s + 127 -5.611207 7 Li s 69 5.568688 5 Li s + 13 4.055122 1 Li pz 11 -3.946182 1 Li px + 15 3.011940 1 Li px 17 -3.014186 1 Li pz + 130 2.022955 7 Li pz 70 -1.979950 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.875503D-02 + MO Center= 5.4D-02, -8.7D-01, 1.0D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.993328 1 Li s 98 -6.170769 6 Li s + 131 -4.727933 7 Li s 73 -4.587280 5 Li s + 10 4.114529 1 Li s 53 4.053854 4 H s + 33 4.005112 2 H s 69 -3.263769 5 Li s + 127 -3.117193 7 Li s 99 1.746035 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.137929D-01 + MO Center= -6.2D-01, -6.4D-01, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.355052 2 H s 53 -2.313762 4 H s + 13 -0.959063 1 Li pz 11 0.926252 1 Li px + 52 0.927163 4 H s 32 -0.916046 2 H s + 83 0.570220 5 Li dxx 146 -0.568468 7 Li dzz + 131 -0.495910 7 Li s 73 0.458652 5 Li s + + Vector 62 Occ=0.000000D+00 E= 1.210780D-01 + MO Center= -1.5D-01, -1.0D+00, -1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.776549 1 Li s 53 -2.295777 4 H s + 33 -2.160879 2 H s 14 1.623624 1 Li s + 98 -1.518100 6 Li s 94 1.124746 6 Li s + 131 -1.108507 7 Li s 73 -1.015694 5 Li s + 11 0.962934 1 Li px 99 0.881436 6 Li px + + Vector 63 Occ=0.000000D+00 E= 1.240998D-01 + MO Center= -2.3D-01, -8.9D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.703918 2 H s 53 -3.580844 4 H s + 13 -1.860123 1 Li pz 11 1.795249 1 Li px + 73 1.388973 5 Li s 131 -1.370482 7 Li s + 69 -1.084434 5 Li s 17 1.059715 1 Li pz + 127 1.059627 7 Li s 15 -1.028812 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.371344D-01 + MO Center= -5.2D-01, -9.0D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.297129 1 Li s 98 -2.568078 6 Li s + 33 2.267594 2 H s 53 2.273476 4 H s + 69 -2.160680 5 Li s 127 -2.152711 7 Li s + 14 1.110660 1 Li s 99 0.856873 6 Li px + 6 -0.851006 1 Li s 101 0.846082 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.458342D-01 + MO Center= -6.5D-01, -7.2D-01, -6.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.549556 5 Li s 131 -3.506004 7 Li s + 33 -3.170400 2 H s 53 3.155654 4 H s + 17 1.562159 1 Li pz 15 -1.541152 1 Li px + 69 -1.425413 5 Li s 127 1.407365 7 Li s + 85 -0.876007 5 Li dxz 143 0.863899 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.570080D-01 + MO Center= -5.3D-01, -7.2D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.543526 1 Li s 98 -3.743696 6 Li s + 33 3.086586 2 H s 53 3.057161 4 H s + 69 -1.866686 5 Li s 127 -1.865062 7 Li s + 12 1.212083 1 Li py 102 1.211136 6 Li s + 84 1.129215 5 Li dxy 145 1.125111 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.705159D-01 + MO Center= 1.2D-01, -1.0D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.013647 2 H s 53 -1.003861 4 H s + 142 0.969862 7 Li dxy 87 -0.962982 5 Li dyz + 116 -0.916593 6 Li dyz 32 0.903410 2 H s + 52 -0.901367 4 H s 113 0.902428 6 Li dxy + 73 -0.697604 5 Li s 131 0.672622 7 Li s + + Vector 68 Occ=0.000000D+00 E= 1.877159D-01 + MO Center= -2.1D-01, -7.0D-01, -2.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.324299 6 Li s 14 -2.541485 1 Li s + 10 2.310403 1 Li s 98 -1.684985 6 Li s + 87 -1.012893 5 Li dyz 142 -1.010710 7 Li dxy + 73 -0.914815 5 Li s 131 -0.893940 7 Li s + 103 -0.757614 6 Li px 105 -0.748916 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.057174D-01 + MO Center= 7.6D-02, -1.3D+00, 7.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.389146 1 Li s 33 3.494446 2 H s + 53 3.447755 4 H s 10 3.017475 1 Li s + 69 -2.960386 5 Li s 127 -2.966399 7 Li s + 73 -1.901641 5 Li s 98 -1.884487 6 Li s + 131 -1.854008 7 Li s 114 1.562539 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.193806D-01 + MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.162425 7 Li s 73 -3.114389 5 Li s + 53 -3.096806 4 H s 33 3.036869 2 H s + 17 -1.866100 1 Li pz 15 1.826530 1 Li px + 9 -1.264313 1 Li pz 7 1.241308 1 Li px + 84 -1.062520 5 Li dxy 145 1.065097 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.203240D-01 + MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.186407 6 Li s 14 -4.220993 1 Li s + 73 2.698660 5 Li s 131 2.646684 7 Li s + 33 -1.965745 2 H s 53 -1.903806 4 H s + 127 -1.912680 7 Li s 69 -1.887528 5 Li s + 10 1.823871 1 Li s 99 -1.403192 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.380599D-01 + MO Center= -3.0D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.038314 6 Li s 33 -5.407026 2 H s + 53 -5.382929 4 H s 14 -4.069496 1 Li s + 6 1.657441 1 Li s 99 -1.466708 6 Li px + 101 -1.448414 6 Li pz 131 1.335818 7 Li s + 73 1.287433 5 Li s 32 -1.029899 2 H s + + Vector 73 Occ=0.000000D+00 E= 2.442563D-01 + MO Center= -1.6D-02, -1.1D+00, -9.1D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.201530 2 H s 53 -3.156579 4 H s + 73 -2.659612 5 Li s 69 2.625393 5 Li s + 127 -2.630019 7 Li s 131 2.624406 7 Li s + 32 1.954445 2 H s 52 -1.931520 4 H s + 123 -1.043548 7 Li s 65 1.035663 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.594596D-01 + MO Center= -9.4D-01, -1.2D+00, -9.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.334524 1 Li dxx 29 -1.340666 1 Li dzz + 52 -1.237441 4 H s 32 1.151092 2 H s + 127 0.858801 7 Li s 69 -0.815539 5 Li s + 146 -0.608615 7 Li dzz 83 0.601598 5 Li dxx + 128 0.555384 7 Li px 72 -0.548410 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.739105D-01 + MO Center= 1.1D-01, -9.7D-01, 7.5D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.396025 1 Li s 33 4.867283 2 H s + 53 4.865212 4 H s 32 4.266246 2 H s + 52 4.228003 4 H s 94 -4.094080 6 Li s + 131 -3.825626 7 Li s 73 -3.787426 5 Li s + 65 -2.872145 5 Li s 123 -2.854803 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.759277D-01 + MO Center= -6.1D-01, -9.8D-01, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.691665 1 Li s 102 -4.530732 6 Li s + 131 -2.570174 7 Li s 73 -2.548700 5 Li s + 33 -1.731709 2 H s 53 -1.701487 4 H s + 98 1.419817 6 Li s 25 1.127558 1 Li dxy + 28 1.122385 1 Li dyz 27 1.062562 1 Li dyy + + Vector 77 Occ=0.000000D+00 E= 2.980884D-01 + MO Center= -3.0D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.674958 5 Li s 131 -9.605030 7 Li s + 33 -5.188822 2 H s 53 5.184182 4 H s + 32 -4.779571 2 H s 52 4.779289 4 H s + 65 -3.194830 5 Li s 123 3.157651 7 Li s + 68 -3.124224 5 Li pz 124 3.082701 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.045498D-01 + MO Center= -8.8D-02, -9.8D-01, -1.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.351747 1 Li s 102 -7.815013 6 Li s + 10 -6.843851 1 Li s 6 -3.493056 1 Li s + 94 3.279695 6 Li s 7 -3.092678 1 Li px + 9 -3.038667 1 Li pz 98 2.919047 6 Li s + 73 -2.768947 5 Li s 131 -2.729145 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.290584D-01 + MO Center= -1.5D-01, -5.9D-01, -1.2D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.281030 6 Li s 131 -3.215171 7 Li s + 14 -3.191424 1 Li s 94 -3.143629 6 Li s + 73 -3.042539 5 Li s 26 2.619701 1 Li dxz + 98 -2.612999 6 Li s 123 2.545538 7 Li s + 65 2.504635 5 Li s 95 2.305441 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.494303D-01 + MO Center= -4.8D-01, -5.7D-01, -5.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.484045 5 Li s 131 -10.308309 7 Li s + 17 3.553685 1 Li pz 15 -3.492426 1 Li px + 33 2.951471 2 H s 53 -2.924095 4 H s + 32 2.700186 2 H s 52 -2.642660 4 H s + 9 -2.537107 1 Li pz 7 2.510051 1 Li px + + Vector 81 Occ=0.000000D+00 E= 3.510048D-01 + MO Center= 7.8D-03, 1.7D+00, 4.1D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.762208 1 Li s 131 -4.355795 7 Li s + 73 -3.948037 5 Li s 6 -2.563798 1 Li s + 10 -2.019855 1 Li s 102 -1.981027 6 Li s + 127 1.620806 7 Li s 69 1.517671 5 Li s + 98 1.440888 6 Li s 42 -1.361509 3 H s + + Vector 82 Occ=0.000000D+00 E= 3.575834D-01 + MO Center= -2.1D-01, -1.1D-01, 1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.631256 1 Li s 10 -3.200994 1 Li s + 73 -2.253927 5 Li s 6 -1.997485 1 Li s + 131 -1.356998 7 Li s 33 -1.084607 2 H s + 27 1.071861 1 Li dyy 26 1.025673 1 Li dxz + 127 0.987961 7 Li s 69 0.797172 5 Li s + + Vector 83 Occ=0.000000D+00 E= 3.589916D-01 + MO Center= -4.4D-01, -8.5D-01, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.811607 7 Li s 73 -3.373200 5 Li s + 53 1.979995 4 H s 33 -1.831184 2 H s + 69 -1.228134 5 Li s 25 1.116334 1 Li dxy + 28 -1.083611 1 Li dyz 127 1.022035 7 Li s + 52 1.001253 4 H s 32 -0.914731 2 H s + + Vector 84 Occ=0.000000D+00 E= 3.628261D-01 + MO Center= -7.5D-01, -3.3D-01, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.960602 5 Li px 126 -0.950257 7 Li pz + 9 -0.900716 1 Li pz 7 0.890164 1 Li px + 125 0.848962 7 Li py 67 -0.824913 5 Li py + 121 -0.760099 7 Li py 63 0.752352 5 Li py + 129 -0.626153 7 Li py 71 0.621796 5 Li py + + Vector 85 Occ=0.000000D+00 E= 3.693802D-01 + MO Center= -5.0D-01, -4.7D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.764734 1 Li s 102 -4.370154 6 Li s + 73 -4.107808 5 Li s 131 -4.089788 7 Li s + 33 -1.375379 2 H s 53 -1.374965 4 H s + 16 1.206771 1 Li py 6 -1.109024 1 Li s + 15 1.101220 1 Li px 17 1.083226 1 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.761123D-01 + MO Center= -4.1D-01, -1.0D+00, -4.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.874501 2 H s 53 2.867231 4 H s + 98 -2.582625 6 Li s 14 2.397518 1 Li s + 10 1.952691 1 Li s 6 1.488028 1 Li s + 32 1.265459 2 H s 52 1.260118 4 H s + 67 1.158406 5 Li py 125 1.149675 7 Li py + + Vector 87 Occ=0.000000D+00 E= 3.818649D-01 + MO Center= 2.7D-01, -1.0D+00, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.625172 2 H s 53 -1.579013 4 H s + 101 -0.607671 6 Li pz 99 0.601989 6 Li px + 13 -0.588907 1 Li pz 11 0.571077 1 Li px + 31 0.570674 2 H s 51 -0.568755 4 H s + 9 0.537570 1 Li pz 93 -0.531112 6 Li pz + + Vector 88 Occ=0.000000D+00 E= 3.872188D-01 + MO Center= -4.6D-01, -1.0D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.567314 1 Li s 73 -3.736623 5 Li s + 131 -3.720676 7 Li s 94 -2.634506 6 Li s + 115 1.714661 6 Li dyy 98 -1.691086 6 Li s + 112 1.612942 6 Li dxx 117 1.617493 6 Li dzz + 102 1.384371 6 Li s 10 -1.228474 1 Li s + + Vector 89 Occ=0.000000D+00 E= 3.957667D-01 + MO Center= 6.2D-01, -9.8D-01, 5.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.613057 1 Li s 102 -2.879576 6 Li s + 96 1.498459 6 Li py 92 -1.080609 6 Li py + 100 -1.009679 6 Li py 33 0.952711 2 H s + 53 0.926129 4 H s 65 -0.907084 5 Li s + 123 -0.889677 7 Li s 94 -0.833119 6 Li s + + Vector 90 Occ=0.000000D+00 E= 4.027611D-01 + MO Center= -5.9D-01, -9.4D-01, -5.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.731070 1 Li pz 7 2.693631 1 Li px + 126 -2.086270 7 Li pz 66 2.061892 5 Li px + 146 1.980712 7 Li dzz 83 -1.958192 5 Li dxx + 131 1.891912 7 Li s 73 -1.879511 5 Li s + 33 -1.838982 2 H s 53 1.844103 4 H s + + Vector 91 Occ=0.000000D+00 E= 4.152946D-01 + MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.776557 1 Li s 26 -3.376284 1 Li dxz + 73 -3.221906 5 Li s 131 -3.205215 7 Li s + 6 -1.856048 1 Li s 95 -1.769038 6 Li px + 97 -1.717642 6 Li pz 7 -1.703046 1 Li px + 114 1.690148 6 Li dxz 9 -1.670894 1 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.212448D-01 + MO Center= -5.7D-01, -1.6D+00, -5.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.918569 1 Li dxz 14 2.870088 1 Li s + 7 2.645814 1 Li px 9 2.576645 1 Li pz + 95 2.373793 6 Li px 97 2.335530 6 Li pz + 114 -2.152699 6 Li dxz 112 -1.845569 6 Li dxx + 117 -1.812664 6 Li dzz 8 -1.500541 1 Li py + + Vector 93 Occ=0.000000D+00 E= 4.476890D-01 + MO Center= -2.9D-01, -1.2D+00, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.223909 2 H s 52 4.579907 4 H s + 14 -3.383850 1 Li s 68 -2.759811 5 Li pz + 33 2.709629 2 H s 53 2.633064 4 H s + 124 -2.536455 7 Li px 95 2.238977 6 Li px + 102 2.238219 6 Li s 88 -2.216822 5 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.504723D-01 + MO Center= -9.6D-02, -1.1D+00, -6.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.694646 4 H s 9 4.065418 1 Li pz + 7 -4.024857 1 Li px 32 -3.888783 2 H s + 97 2.585734 6 Li pz 95 -2.221789 6 Li px + 69 -2.127778 5 Li s 127 2.092331 7 Li s + 11 1.912698 1 Li px 13 -1.907943 1 Li pz + + Vector 95 Occ=0.000000D+00 E= 4.672577D-01 + MO Center= -3.4D-01, -2.6D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.812625 1 Li dxx 29 3.827773 1 Li dzz + 6 -2.700019 1 Li s 7 2.401407 1 Li px + 9 2.403481 1 Li pz 27 2.124083 1 Li dyy + 32 -2.112714 2 H s 52 -2.096186 4 H s + 10 -2.041930 1 Li s 114 -1.755148 6 Li dxz + + Vector 96 Occ=0.000000D+00 E= 4.687138D-01 + MO Center= 4.6D-01, 3.3D+00, 4.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.159635 7 Li s 9 -1.144217 1 Li pz + 73 1.143461 5 Li s 127 1.138794 7 Li s + 69 -1.118689 5 Li s 7 1.111913 1 Li px + 52 -1.032936 4 H s 32 1.018055 2 H s + 97 -0.641119 6 Li pz 95 0.612743 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.885153D-01 + MO Center= -1.4D-01, -1.3D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.354440 2 H s 52 -4.294914 4 H s + 124 -1.909043 7 Li px 68 1.880444 5 Li pz + 141 -1.722431 7 Li dxx 88 1.695974 5 Li dzz + 131 1.566643 7 Li s 73 -1.548844 5 Li s + 53 1.329059 4 H s 33 -1.285804 2 H s + + Vector 98 Occ=0.000000D+00 E= 5.079873D-01 + MO Center= 3.1D-01, 1.9D+00, 3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.409736 6 Li s 33 -2.711721 2 H s + 53 -2.710022 4 H s 102 -2.610071 6 Li s + 32 1.926329 2 H s 29 -1.904511 1 Li dzz + 52 1.909865 4 H s 24 -1.887210 1 Li dxx + 73 1.620792 5 Li s 131 1.580322 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.204194D-01 + MO Center= 2.7D-01, 2.1D+00, 2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.358633 6 Li s 14 -5.471846 1 Li s + 42 -3.081315 3 H s 149 2.811085 8 H s + 43 2.666667 3 H s 150 -2.560312 8 H s + 65 1.486268 5 Li s 123 1.491875 7 Li s + 26 -1.448702 1 Li dxz 95 -1.411856 6 Li px + + Vector 100 Occ=0.000000D+00 E= 5.426957D-01 + MO Center= 1.8D-01, 8.1D-01, 1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.023695 6 Li s 14 -3.558574 1 Li s + 95 2.596377 6 Li px 97 2.561610 6 Li pz + 149 2.524326 8 H s 26 2.500107 1 Li dxz + 42 -2.311933 3 H s 150 -2.302061 8 H s + 43 2.107038 3 H s 98 2.023978 6 Li s + + Vector 101 Occ=0.000000D+00 E= 5.706577D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.895563 2 H s 52 -2.869944 4 H s + 9 2.566640 1 Li pz 7 -2.520883 1 Li px + 53 2.216301 4 H s 33 -2.193549 2 H s + 65 2.023516 5 Li s 123 -2.032578 7 Li s + 131 -1.847701 7 Li s 73 1.832876 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.777788D-01 + MO Center= 1.1D-02, -1.4D+00, 4.4D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.931653 6 Li s 33 3.265856 2 H s + 53 3.260446 4 H s 6 3.021206 1 Li s + 98 -3.029394 6 Li s 32 -2.732178 2 H s + 52 -2.724425 4 H s 14 2.683425 1 Li s + 102 2.575567 6 Li s 73 -2.463596 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.083744D-01 + MO Center= 2.0D-01, -1.2D+00, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.119629 2 H s 52 -3.124505 4 H s + 73 1.439573 5 Li s 131 -1.435984 7 Li s + 69 -1.257905 5 Li s 127 1.256688 7 Li s + 65 1.168944 5 Li s 123 -1.170106 7 Li s + 97 -0.920603 6 Li pz 95 0.895133 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.260098D-01 + MO Center= 1.0D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.702221 6 Li s 32 -2.211174 2 H s + 52 -2.185300 4 H s 14 1.541095 1 Li s + 123 1.305388 7 Li s 65 1.273359 5 Li s + 98 -1.269298 6 Li s 95 -1.102426 6 Li px + 97 -1.085790 6 Li pz 124 0.936709 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.706423D-01 + MO Center= -2.1D-01, -1.4D+00, -2.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.736191 2 H s 52 -2.699134 4 H s + 9 -2.476907 1 Li pz 7 2.457940 1 Li px + 24 1.449027 1 Li dxx 29 -1.426288 1 Li dzz + 25 0.919728 1 Li dxy 28 -0.920139 1 Li dyz + 95 0.862639 6 Li px 97 -0.846117 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.033485D-01 + MO Center= 2.2D-02, -1.2D+00, 1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.290442 7 Li s 65 1.262711 5 Li s + 32 1.224324 2 H s 52 -1.153493 4 H s + 127 -0.901208 7 Li s 69 0.891573 5 Li s + 9 -0.699526 1 Li pz 37 -0.687438 2 H px + 146 0.685040 7 Li dzz 83 -0.667935 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.078280D-01 + MO Center= 2.7D-01, 1.4D+00, 2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.409519 6 Li s 6 1.287004 1 Li s + 52 -1.217820 4 H s 32 -1.125527 2 H s + 14 -1.113457 1 Li s 53 1.015907 4 H s + 33 0.994446 2 H s 98 -0.975255 6 Li s + 7 0.826594 1 Li px 9 0.786066 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.242030D-01 + MO Center= 2.5D-01, 1.4D+00, 2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.720477 4 H s 32 1.693668 2 H s + 53 -1.130727 4 H s 33 -1.123927 2 H s + 6 -1.050028 1 Li s 65 -0.890329 5 Li s + 123 -0.842042 7 Li s 98 0.789898 6 Li s + 27 0.591331 1 Li dyy 102 -0.588896 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.378696D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848974 3 H px 49 -0.846881 3 H pz + 154 -0.841582 8 H px 156 0.838955 8 H pz + 131 -0.546240 7 Li s 73 0.537748 5 Li s + 69 -0.223044 5 Li s 127 0.214369 7 Li s + 15 -0.122742 1 Li px 17 0.122460 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.468839D-01 + MO Center= 5.0D-01, 3.3D+00, 5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.871364 6 Li s 48 -1.147100 3 H py + 155 1.146727 8 H py 10 -0.996993 1 Li s + 102 -0.978518 6 Li s 14 0.938719 1 Li s + 52 0.841869 4 H s 32 0.818792 2 H s + 33 -0.644215 2 H s 53 -0.647228 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.690911D-01 + MO Center= -3.2D-02, -1.1D+00, -4.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.535562 5 Li s 123 1.508620 7 Li s + 94 -1.367283 6 Li s 33 -1.350659 2 H s + 53 -1.331685 4 H s 115 0.919300 6 Li dyy + 127 0.768143 7 Li s 69 0.756229 5 Li s + 59 0.640687 4 H pz 37 0.634247 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077770D+00 + MO Center= -8.0D-01, -4.6D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.625751 7 Li dxy 81 -0.593862 5 Li dyz + 140 -0.586149 7 Li dzz 77 0.569113 5 Li dxx + 32 -0.559102 2 H s 52 0.545830 4 H s + 137 -0.495328 7 Li dxz 138 0.460687 7 Li dyy + 79 0.449987 5 Li dxz 139 0.450821 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.083413D+00 + MO Center= -8.7D-01, -4.5D-01, -5.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.073941 7 Li dyz 78 -0.974645 5 Li dxy + 137 0.906944 7 Li dxz 79 -0.863668 5 Li dxz + 145 -0.524838 7 Li dyz 33 -0.504025 2 H s + 143 -0.473443 7 Li dxz 84 0.470236 5 Li dxy + 53 0.463904 4 H s 85 0.453240 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.086846D+00 + MO Center= -5.5D-01, -4.8D-01, -8.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.380770 1 Li s 14 -0.955265 1 Li s + 98 0.739469 6 Li s 78 0.657614 5 Li dxy + 10 -0.651289 1 Li s 79 0.653520 5 Li dxz + 73 0.602021 5 Li s 80 -0.585785 5 Li dyy + 131 0.581826 7 Li s 139 0.583016 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.091004D+00 + MO Center= -6.1D-01, -5.0D-01, -7.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.909542 1 Li s 6 -1.252834 1 Li s + 78 -1.194775 5 Li dxy 139 -1.143001 7 Li dyz + 73 -1.057444 5 Li s 131 -1.060001 7 Li s + 53 0.730371 4 H s 33 0.704412 2 H s + 98 -0.674952 6 Li s 84 0.666749 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.115100D+00 + MO Center= -6.7D-01, -5.2D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.184120 2 H s 53 -1.160645 4 H s + 32 1.024796 2 H s 52 -1.022732 4 H s + 97 -0.706824 6 Li pz 95 0.701806 6 Li px + 82 0.655065 5 Li dzz 135 -0.640572 7 Li dxx + 86 0.596001 5 Li dyy 144 -0.590409 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.119541D+00 + MO Center= -6.7D-01, -5.5D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.958530 1 Li s 98 -1.968152 6 Li s + 10 1.632677 1 Li s 14 -1.318090 1 Li s + 123 -1.252238 7 Li s 27 -1.237570 1 Li dyy + 33 1.232289 2 H s 53 1.198608 4 H s + 65 -1.202757 5 Li s 32 0.890796 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.124527D+00 + MO Center= -5.5D-02, -8.8D-01, 1.5D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.973781 7 Li s 65 2.904004 5 Li s + 33 1.863987 2 H s 53 -1.805729 4 H s + 73 -1.606641 5 Li s 131 1.570543 7 Li s + 32 1.257005 2 H s 52 -1.244787 4 H s + 127 -1.085314 7 Li s 69 1.061241 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.128032D+00 + MO Center= 2.0D-01, -1.1D+00, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.470337 1 Li s 94 -2.952853 6 Li s + 65 -2.627395 5 Li s 123 -2.485919 7 Li s + 98 -2.107238 6 Li s 10 1.759010 1 Li s + 53 1.345142 4 H s 115 1.296096 6 Li dyy + 33 1.266486 2 H s 102 1.086770 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141333D+00 + MO Center= 3.2D-01, -1.1D+00, 3.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.210624 2 H s 53 2.217802 4 H s + 10 -2.000354 1 Li s 94 -1.793733 6 Li s + 6 -1.645244 1 Li s 14 1.587203 1 Li s + 131 -1.336448 7 Li s 73 -1.312430 5 Li s + 102 1.318416 6 Li s 98 -1.295979 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.152600D+00 + MO Center= -7.0D-01, -5.5D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.364304 5 Li s 131 -1.341701 7 Li s + 7 1.051908 1 Li px 9 -1.056811 1 Li pz + 69 -0.976327 5 Li s 127 0.978621 7 Li s + 123 0.959141 7 Li s 65 -0.951831 5 Li s + 85 0.901816 5 Li dxz 143 -0.891989 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.156063D+00 + MO Center= 7.4D-02, -1.2D+00, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.109427 1 Li s 14 -2.521059 1 Li s + 10 1.744860 1 Li s 53 -1.007556 4 H s + 33 -0.981514 2 H s 98 0.986396 6 Li s + 27 -0.950489 1 Li dyy 107 0.875316 6 Li dxy + 131 0.869732 7 Li s 73 0.857888 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.165307D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.565879 2 H s 53 -1.562875 4 H s + 110 -1.410079 6 Li dyz 107 1.360991 6 Li dxy + 52 -1.209162 4 H s 32 1.196252 2 H s + 73 -1.014364 5 Li s 131 1.006399 7 Li s + 69 0.813441 5 Li s 127 -0.794048 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.169456D+00 + MO Center= -2.9D-01, -1.6D+00, -2.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.830477 1 Li s 108 1.018318 6 Li dxz + 94 0.959789 6 Li s 19 -0.890752 1 Li dxy + 22 -0.872623 1 Li dyz 32 0.823705 2 H s + 112 -0.800413 6 Li dxx 52 0.787929 4 H s + 117 -0.787780 6 Li dzz 114 -0.766853 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.185639D+00 + MO Center= 4.0D-01, -1.3D+00, 3.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.245732 6 Li s 6 3.107967 1 Li s + 65 2.132446 5 Li s 123 2.134274 7 Li s + 102 1.481965 6 Li s 108 1.465570 6 Li dxz + 114 -1.445464 6 Li dxz 14 -1.357880 1 Li s + 98 -1.363646 6 Li s 115 1.197689 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.193967D+00 + MO Center= -7.5D-01, -1.5D+00, -7.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.472661 6 Li s 10 -1.859375 1 Li s + 115 -1.109704 6 Li dyy 112 -1.075695 6 Li dxx + 117 -1.078697 6 Li dzz 26 -0.860256 1 Li dxz + 20 0.806532 1 Li dxz 19 0.797627 1 Li dxy + 22 0.783536 1 Li dyz 32 -0.690677 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.238150D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.181985 5 Li s 123 -2.144240 7 Li s + 9 1.261570 1 Li pz 32 -1.252595 2 H s + 52 1.254491 4 H s 73 -1.242424 5 Li s + 131 1.237843 7 Li s 7 -1.229719 1 Li px + 28 1.213202 1 Li dyz 25 -1.193973 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.263476D+00 + MO Center= -6.6D-01, -1.3D+00, -8.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.258505 5 Li s 94 -3.477612 6 Li s + 123 3.071361 7 Li s 14 2.141183 1 Li s + 88 -1.434877 5 Li dzz 20 -1.421087 1 Li dxz + 26 1.351626 1 Li dxz 83 -1.352230 5 Li dxx + 73 -1.218280 5 Li s 6 1.199136 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.264150D+00 + MO Center= -9.6D-01, -1.4D+00, -7.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.651313 7 Li s 65 -2.219858 5 Li s + 131 -1.387316 7 Li s 141 -1.028875 7 Li dxx + 25 1.007965 1 Li dxy 144 -1.009742 7 Li dyy + 73 1.000571 5 Li s 28 -0.973934 1 Li dyz + 19 -0.951034 1 Li dxy 22 0.935894 1 Li dyz + + Vector 130 Occ=0.000000D+00 E= 1.329484D+00 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.402779 3 H s 148 -6.401776 8 H s + 47 2.813781 3 H px 49 2.813215 3 H pz + 154 2.813763 8 H px 156 2.813289 8 H pz + 102 -1.907463 6 Li s 14 1.351891 1 Li s + 149 -1.074385 8 H s 42 1.068146 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.357478D+00 + MO Center= -9.3D-02, -1.1D+00, -1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.249765 5 Li s 123 2.215254 7 Li s + 26 -1.093254 1 Li dxz 83 -0.990169 5 Li dxx + 98 -0.994055 6 Li s 146 -0.975476 7 Li dzz + 86 -0.901427 5 Li dyy 144 -0.888566 7 Li dyy + 20 0.861933 1 Li dxz 82 -0.829996 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.407964D+00 + MO Center= -6.0D-02, -1.0D+00, -4.6D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.098157 7 Li s 65 9.028745 5 Li s + 146 3.293995 7 Li dzz 83 -3.267851 5 Li dxx + 144 3.144652 7 Li dyy 86 -3.123809 5 Li dyy + 141 3.118847 7 Li dxx 88 -3.100605 5 Li dzz + 135 1.854327 7 Li dxx 82 -1.842685 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.449783D+00 + MO Center= -6.5D-01, -7.3D-01, -5.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.535115 7 Li s 65 13.296041 5 Li s + 6 8.767254 1 Li s 94 5.503231 6 Li s + 141 -4.819583 7 Li dxx 88 -4.743613 5 Li dzz + 144 -4.536701 7 Li dyy 146 -4.537932 7 Li dzz + 83 -4.458203 5 Li dxx 86 -4.463339 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.463158D+00 + MO Center= -3.8D-01, -6.8D-01, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.746560 5 Li s 123 -12.531117 7 Li s + 88 -4.392498 5 Li dzz 141 4.312847 7 Li dxx + 83 -4.143991 5 Li dxx 86 -4.119672 5 Li dyy + 146 4.073874 7 Li dzz 144 4.043581 7 Li dyy + 77 -2.303364 5 Li dxx 140 2.260931 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.514951D+00 + MO Center= 6.2D-01, -1.4D+00, 6.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 20.029348 6 Li s 112 -6.988620 6 Li dxx + 117 -6.978367 6 Li dzz 6 6.682864 1 Li s + 115 -6.469762 6 Li dyy 65 -6.290865 5 Li s + 123 -6.217111 7 Li s 109 -3.632457 6 Li dyy + 90 -3.488951 6 Li s 106 -3.202073 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.563681D+00 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.671590 1 Li s 94 -8.916634 6 Li s + 24 -7.385324 1 Li dxx 29 -7.388095 1 Li dzz + 27 -6.637391 1 Li dyy 65 -4.497095 5 Li s + 123 -4.474952 7 Li s 21 -3.700994 1 Li dyy + 2 -3.586156 1 Li s 112 3.595888 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.245061D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.242164 1 Li s 148 1.481010 8 H s + 41 1.398468 3 H s 131 -1.177648 7 Li s + 73 -1.168984 5 Li s 102 -1.140613 6 Li s + 147 -1.135852 8 H s 40 -1.107843 3 H s + 42 -1.062228 3 H s 149 -1.064463 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361090D+00 + MO Center= 5.5D-01, 3.6D+00, 5.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.659398 3 H s 148 -3.654283 8 H s + 102 3.497370 6 Li s 14 -2.127160 1 Li s + 42 -2.023908 3 H s 149 2.016013 8 H s + 150 -1.554624 8 H s 43 1.537207 3 H s + 40 -1.090822 3 H s 147 1.086558 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.369873D+00 + MO Center= 1.2D-01, -1.2D+00, 9.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.198570 2 H s 52 3.204969 4 H s + 31 -1.995266 2 H s 51 -2.001861 4 H s + 53 -1.503196 4 H s 33 -1.493753 2 H s + 30 1.154392 2 H s 50 1.158214 4 H s + 98 1.119384 6 Li s 102 -0.909812 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.393240D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.502610 2 H s 52 -3.482052 4 H s + 31 -2.038119 2 H s 51 2.029909 4 H s + 30 1.172385 2 H s 50 -1.167883 4 H s + 53 1.042304 4 H s 33 -1.035359 2 H s + 95 0.791721 6 Li px 97 -0.794717 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.219539D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.557260 3 H s 148 0.555919 8 H s + 44 0.520965 3 H px 46 0.520821 3 H pz + 151 -0.520153 8 H px 153 -0.520101 8 H pz + 47 -0.387177 3 H px 49 -0.387092 3 H pz + 154 0.387121 8 H px 156 0.387063 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.540821D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595235 8 H px 153 -0.595024 8 H pz + 44 0.588286 3 H px 46 -0.588233 3 H pz + 127 -0.339733 7 Li s 69 0.333998 5 Li s + 154 -0.288477 8 H px 156 0.288327 8 H pz + 47 -0.286424 3 H px 49 0.286443 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563907D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.908895 6 Li s 45 0.841819 3 H py + 152 0.832697 8 H py 33 0.604308 2 H s + 53 0.605559 4 H s 94 -0.442770 6 Li s + 48 -0.420195 3 H py 155 -0.415295 8 H py + 102 0.349831 6 Li s 14 0.336231 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.715142D+00 + MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.881839 2 H s 52 -0.882273 4 H s + 35 -0.849504 2 H py 55 0.847107 4 H py + 38 0.554054 2 H py 58 -0.552555 4 H py + 97 -0.296986 6 Li pz 95 0.292401 6 Li px + 68 0.290336 5 Li pz 124 -0.288398 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.740742D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.862793 2 H py 55 -0.862637 4 H py + 32 0.809290 2 H s 52 0.805028 4 H s + 38 0.578945 2 H py 58 0.578880 4 H py + 95 0.399055 6 Li px 33 0.389826 2 H s + 97 0.391312 6 Li pz 53 0.387162 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.814061D+00 + MO Center= 1.0D-01, -1.3D+00, 3.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.462926 1 Li s 54 -0.860682 4 H px + 36 -0.831659 2 H pz 14 -0.760922 1 Li s + 57 0.647779 4 H px 52 -0.642552 4 H s + 39 0.625841 2 H pz 32 -0.610353 2 H s + 10 -0.599987 1 Li s 7 0.576348 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.830198D+00 + MO Center= 8.7D-02, -1.3D+00, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.989425 2 H s 52 -0.975322 4 H s + 36 0.900584 2 H pz 54 -0.877902 4 H px + 9 -0.831741 1 Li pz 7 0.802753 1 Li px + 39 -0.689658 2 H pz 57 0.672298 4 H px + 13 0.420473 1 Li pz 11 -0.405788 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.831630D+00 + MO Center= 5.6D-01, 3.6D+00, 5.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.638990 3 H px 46 -0.638093 3 H pz + 151 -0.632660 8 H px 153 0.631833 8 H pz + 47 -0.463794 3 H px 49 0.463123 3 H pz + 154 0.459673 8 H px 156 -0.459083 8 H pz + 32 -0.143091 2 H s 9 0.141074 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.836549D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.903399 8 H py 45 0.894472 3 H py + 155 0.660560 8 H py 48 -0.654965 3 H py + 98 0.540753 6 Li s 6 -0.327920 1 Li s + 10 -0.304647 1 Li s 14 0.240860 1 Li s + 102 -0.196406 6 Li s 33 -0.145035 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.965915D+00 + MO Center= 3.8D-01, -1.4D+00, -5.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.359860 6 Li s 65 -0.996626 5 Li s + 56 0.907575 4 H pz 59 -0.805127 4 H pz + 123 -0.776030 7 Li s 34 0.724443 2 H px + 115 -0.669464 6 Li dyy 37 -0.642260 2 H px + 14 0.562205 1 Li s 6 0.519513 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.968848D+00 + MO Center= -1.2D-01, -1.4D+00, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.230353 7 Li s 65 -1.040954 5 Li s + 34 -0.972568 2 H px 37 0.864200 2 H px + 56 0.806113 4 H pz 59 -0.715983 4 H pz + 73 0.386606 5 Li s 131 -0.364679 7 Li s + 144 -0.308451 7 Li dyy 146 -0.288121 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.289027D+00 + MO Center= -3.3D-01, -8.6D-01, -3.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.801198 5 Li s 123 2.807341 7 Li s + 94 2.589260 6 Li s 6 -1.740696 1 Li s + 60 -0.909362 5 Li s 118 -0.911624 7 Li s + 89 -0.775770 6 Li s 144 -0.708911 7 Li dyy + 83 -0.702902 5 Li dxx 86 -0.706206 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.318771D+00 + MO Center= -6.9D-01, -4.8D-01, -6.9D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.276079 5 Li s 123 -3.268439 7 Li s + 73 1.169913 5 Li s 131 -1.165233 7 Li s + 60 -1.142859 5 Li s 118 1.139567 7 Li s + 61 0.902966 5 Li s 119 -0.900073 7 Li s + 86 -0.848232 5 Li dyy 88 -0.843350 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.367366D+00 + MO Center= -5.0D-01, -1.2D+00, -5.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.010647 1 Li s 65 1.646300 5 Li s + 123 1.640047 7 Li s 94 -1.383440 6 Li s + 14 1.245211 1 Li s 1 -1.092510 1 Li s + 102 -0.999361 6 Li s 2 0.880780 1 Li s + 27 -0.777204 1 Li dyy 24 -0.745503 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.400891D+00 + MO Center= 1.9D-01, -1.5D+00, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.017286 6 Li s 6 2.912054 1 Li s + 89 -1.190668 6 Li s 1 -1.009447 1 Li s + 90 1.000609 6 Li s 14 0.925688 1 Li s + 2 0.799639 1 Li s 115 -0.780748 6 Li dyy + 112 -0.770529 6 Li dxx 117 -0.770483 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.017819D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.617980 3 H s 148 -1.619296 8 H s + 102 -1.176035 6 Li s 47 0.934205 3 H px + 49 0.934018 3 H pz 154 0.934372 8 H px + 156 0.934179 8 H pz 44 -0.821011 3 H px + 46 -0.820842 3 H pz 151 -0.821225 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.750 0.902 0.779 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.891 0.780 0.855 0.936 0.975 0.955 0.698 0.853 0.529 0.530 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.641 0.738 0.845 0.743 0.610 0.786 0.833 0.936 0.856 0.834 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.870 0.878 0.863 0.911 0.897 0.907 0.925 0.843 0.904 0.968 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.940 0.893 0.758 0.629 0.805 0.894 0.881 0.725 0.757 0.833 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 55 54 56 57 58 59 60 + overlap 0.866 0.825 0.923 0.907 0.922 0.960 0.906 0.965 0.971 0.951 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.962 0.946 0.964 0.972 0.980 0.987 0.989 0.973 0.976 0.991 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 72 73 74 76 75 78 77 79 81 + overlap 0.978 0.984 0.965 0.979 0.986 0.982 0.985 0.977 0.912 0.978 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 83 85 87 84 88 86 89 90 + overlap 0.832 0.885 0.775 0.802 0.777 0.728 0.953 0.682 0.837 0.918 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 94 93 96 95 97 98 99 100 + overlap 0.784 0.779 0.984 0.884 0.994 0.940 0.996 0.989 0.976 0.975 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.996 0.994 0.999 0.999 0.998 0.978 0.992 0.980 1.000 0.995 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 120 120 119 118 116 + overlap 0.996 0.940 0.817 0.912 0.675 0.559 0.511 0.668 0.920 0.794 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 123 125 121 122 126 126 127 128 129 130 + overlap 0.803 0.615 0.877 0.624 0.704 0.689 0.991 0.974 0.974 0.998 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.985 0.956 0.984 0.937 0.976 1.000 0.997 0.997 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.991 0.985 0.991 0.984 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.998 1.000 0.976 0.975 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47363975 y = -1.37152566 z = -0.47375101 + + moments of inertia (a.u.) + ------------------ + 501.038768348233 -9.616292981950 155.043647519658 + -9.616292981950 630.329947987765 -8.839655428754 + 155.043647519658 -8.839655428754 495.429355388538 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.343742 4.193389 1.179586 -5.029233 + 1 0 1 0 -1.544994 6.662016 5.554376 -13.761386 + 1 0 0 1 0.328681 4.156606 1.197207 -5.025131 + + 2 2 0 0 2.500407 -81.094144 -59.760179 143.354730 + 2 1 1 0 -0.748612 -12.534731 -9.174268 20.960386 + 2 1 0 1 -14.171448 24.788230 27.575371 -66.535049 + 2 0 2 0 -11.243131 -93.381133 -86.007266 168.145268 + 2 0 1 1 -0.850618 -12.508709 -9.244164 20.902255 + 2 0 0 2 3.052511 -82.080751 -60.850090 145.983352 + + Line search: + step= 1.00 grad=-1.7D-04 hess= 8.1D-05 energy= -29.707350 mode=accept + new step= 1.00 predicted energy= -29.707350 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.04884000 -1.59314629 -1.04201463 + 2 h 1.0000 -0.99221183 -1.37693583 1.22865738 + 3 h 1.0000 0.27187912 3.76160753 0.28799433 + 4 h 1.0000 1.22387482 -1.36676030 -1.02387608 + 5 li 3.0000 1.39291898 -0.44526174 -2.84761855 + 6 li 3.0000 1.13337412 -1.49663867 1.10958445 + 7 li 3.0000 -2.82050423 -0.46115544 1.43597637 + 8 h 1.0000 0.86425552 3.68848286 0.88025619 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 16.1813065422 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.0292331248 -13.7613856411 -5.0251314337 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + + The DFT is already converged + + Total DFT energy = -29.707349801291 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.982020 -3.010610 -1.969122 -0.000671 0.000246 -0.000672 + 2 h -1.875008 -2.602031 2.321826 0.000245 0.000091 0.000177 + 3 h 0.513777 7.108408 0.544230 -0.000973 -0.000103 -0.000975 + 4 h 2.312788 -2.582802 -1.934845 0.000271 0.000145 0.000044 + 5 li 2.632235 -0.841423 -5.381219 -0.000774 0.000176 0.000227 + 6 li 2.141767 -2.828237 2.096811 0.000975 -0.000450 0.001094 + 7 li -5.329980 -0.871457 2.713602 0.000107 0.000242 -0.000715 + 8 h 1.633206 6.970222 1.663443 0.000819 -0.000346 0.000821 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -29.70734980 -9.1D-05 0.00109 0.00058 0.02126 0.04903 165.9 + + + Taking step in negative mode 1 eval=-7.2D-03 grad= 2.0D-04 step=-2.9D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 166.1 + Time prior to 1st pass: 166.1 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7072174896 -4.60D+01 2.38D-04 1.11D-04 166.3 + 2.12D-04 1.09D-04 + d= 0,ls=0.0,diis 2 -29.7072728538 -5.54D-05 1.26D-04 4.69D-05 166.6 + 8.35D-05 4.68D-05 + d= 0,ls=0.0,diis 3 -29.7073270813 -5.42D-05 1.27D-04 4.11D-06 166.8 + 2.14D-05 3.98D-06 + d= 0,ls=0.0,diis 4 -29.7073307502 -3.67D-06 6.69D-05 1.09D-06 167.0 + 8.04D-06 5.22D-07 + d= 0,ls=0.0,diis 5 -29.7073323174 -1.57D-06 3.71D-05 4.66D-07 167.2 + 4.38D-06 1.96D-07 + d= 0,ls=0.0,diis 6 -29.7073336322 -1.31D-06 1.23D-05 1.37D-08 167.5 + 1.25D-06 7.74D-09 + d= 0,ls=0.0,diis 7 -29.7073336623 -3.01D-08 1.74D-06 6.06D-10 167.7 + 6.29D-07 2.23D-10 + + + Total DFT energy = -29.707333662314 + One electron energy = -71.458906596891 + Coulomb energy = 31.249992886974 + Exchange-Corr. energy = -5.836393206578 + Nuclear repulsion energy = 16.337973254182 + + Numeric. integr. density = 15.000000350993 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.780625D+00 + MO Center= -2.8D+00, -5.1D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587281 7 Li s 119 0.435976 7 Li s + 123 0.086356 7 Li s 131 -0.053149 7 Li s + 73 0.038013 5 Li s 141 -0.038069 7 Li dxx + 146 -0.036853 7 Li dzz 144 -0.035349 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.780425D+00 + MO Center= 1.4D+00, -5.0D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587281 5 Li s 61 0.435979 5 Li s + 65 0.086272 5 Li s 73 -0.053241 5 Li s + 88 -0.038119 5 Li dzz 131 0.038212 7 Li s + 83 -0.036775 5 Li dxx 86 -0.035356 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773272D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587368 6 Li s 90 0.435239 6 Li s + 94 0.082190 6 Li s 112 -0.040559 6 Li dxx + 117 -0.040490 6 Li dzz 115 -0.035302 6 Li dyy + 102 -0.031776 6 Li s 73 0.026775 5 Li s + 131 0.026732 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750212D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588125 1 Li s 2 0.431108 1 Li s + 6 0.109517 1 Li s 14 -0.054852 1 Li s + 24 -0.048860 1 Li dxx 29 -0.048903 1 Li dzz + 27 -0.043658 1 Li dyy 10 0.035549 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.501331D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246955 3 H s 148 0.246506 8 H s + 42 0.191655 3 H s 149 0.192300 8 H s + 40 0.181738 3 H s 147 0.182008 8 H s + 14 -0.115156 1 Li s 131 0.054025 7 Li s + 73 0.053590 5 Li s 10 -0.050030 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.934273D-01 + MO Center= 1.6D-02, -1.3D+00, 2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.269261 2 H s 52 0.266118 4 H s + 94 0.226211 6 Li s 6 0.197516 1 Li s + 31 0.169120 2 H s 51 0.167360 4 H s + 30 0.113871 2 H s 50 0.112724 4 H s + 123 0.107020 7 Li s 65 0.105919 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.645027D-01 + MO Center= 3.6D-02, -1.3D+00, 7.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.320944 4 H s 32 0.318731 2 H s + 51 -0.188914 4 H s 31 0.187495 2 H s + 65 -0.152922 5 Li s 123 0.151687 7 Li s + 50 -0.123921 4 H s 30 0.122947 2 H s + 73 0.062743 5 Li s 131 -0.062979 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.664104D-01 + MO Center= -1.5D+00, -6.5D-01, -1.5D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.315268 1 Li s 102 -0.303306 6 Li s + 14 0.244557 1 Li s 6 0.232391 1 Li s + 65 0.218296 5 Li s 123 0.218002 7 Li s + 98 -0.195845 6 Li s 66 -0.144083 5 Li px + 7 -0.141810 1 Li px 94 -0.142161 6 Li s + + Vector 9 Occ=0.000000D+00 E=-1.447307D-01 + MO Center= -1.4D+00, -2.9D-01, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.491760 5 Li s 131 -0.493172 7 Li s + 123 -0.313668 7 Li s 65 0.311461 5 Li s + 127 -0.307293 7 Li s 69 0.303892 5 Li s + 124 0.157382 7 Li px 68 -0.154165 5 Li pz + 33 0.148873 2 H s 53 -0.147933 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.309997D-01 + MO Center= 6.9D-01, -5.5D-01, 6.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.754534 6 Li s 69 0.349090 5 Li s + 127 0.347958 7 Li s 14 -0.288500 1 Li s + 98 0.271577 6 Li s 94 0.259535 6 Li s + 6 -0.225414 1 Li s 10 -0.225190 1 Li s + 130 0.154984 7 Li pz 70 0.153078 5 Li px + + Vector 11 Occ=0.000000D+00 E=-1.219401D-01 + MO Center= -2.5D-01, -2.3D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.944310 1 Li s 73 -0.972375 5 Li s + 131 -0.955818 7 Li s 98 0.439577 6 Li s + 102 0.203930 6 Li s 16 0.191393 1 Li py + 76 -0.179367 5 Li pz 132 -0.174598 7 Li px + 100 -0.171844 6 Li py 10 0.168861 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.152987D-01 + MO Center= 4.3D-01, -8.2D-01, 4.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.496010 6 Li s 73 -0.649334 5 Li s + 131 -0.647800 7 Li s 99 0.266662 6 Li px + 101 0.264886 6 Li pz 94 0.240382 6 Li s + 10 0.227622 1 Li s 98 0.205291 6 Li s + 103 -0.197908 6 Li px 105 -0.193860 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.131618D-01 + MO Center= 2.9D-01, -4.6D-01, 2.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.046797 5 Li s 131 -2.054583 7 Li s + 17 0.695886 1 Li pz 15 -0.683081 1 Li px + 33 0.478198 2 H s 53 -0.479350 4 H s + 70 0.343425 5 Li px 130 -0.342390 7 Li pz + 76 0.286081 5 Li pz 132 -0.284983 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.514439D-02 + MO Center= -6.4D-01, -1.5D+00, -6.4D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.454638 5 Li py 129 -0.456698 7 Li py + 73 0.381062 5 Li s 131 -0.374491 7 Li s + 17 0.240679 1 Li pz 15 -0.238102 1 Li px + 133 -0.183851 7 Li py 75 0.182093 5 Li py + 99 -0.165370 6 Li px 101 0.165999 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.106851D-02 + MO Center= 6.2D-01, -7.0D-01, 6.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.422136 1 Li s 102 -2.401662 6 Li s + 100 -0.633887 6 Li py 43 0.596330 3 H s + 150 -0.596902 8 H s 104 -0.557454 6 Li py + 15 0.429772 1 Li px 17 0.418500 1 Li pz + 103 0.374029 6 Li px 105 0.366094 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.178481D-02 + MO Center= -2.4D-02, -5.6D-01, -2.3D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.981987 1 Li s 33 -0.576942 2 H s + 53 -0.578820 4 H s 102 -0.513570 6 Li s + 98 -0.368634 6 Li s 72 0.351148 5 Li pz + 128 0.352580 7 Li px 99 -0.314604 6 Li px + 131 0.314206 7 Li s 73 0.311338 5 Li s + + Vector 17 Occ=0.000000D+00 E=-7.845773D-02 + MO Center= -5.0D-01, -1.3D-01, -4.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.873565 6 Li s 127 0.843142 7 Li s + 69 0.828893 5 Li s 14 -0.766159 1 Li s + 33 -0.756109 2 H s 53 -0.736643 4 H s + 12 0.599574 1 Li py 16 0.551943 1 Li py + 128 0.501399 7 Li px 72 0.487739 5 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.577883D-02 + MO Center= 7.9D-01, -1.1D+00, 7.5D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.524564 2 H s 53 -1.529917 4 H s + 73 -0.806412 5 Li s 131 0.802432 7 Li s + 101 -0.785538 6 Li pz 99 0.773140 6 Li px + 105 -0.637009 6 Li pz 103 0.620578 6 Li px + 72 0.534582 5 Li pz 128 -0.523784 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.154328D-02 + MO Center= -9.3D-01, -1.4D+00, -9.1D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.457949 1 Li s 102 -7.021458 6 Li s + 103 1.024840 6 Li px 105 1.008612 6 Li pz + 73 -0.984029 5 Li s 131 -0.976416 7 Li s + 98 0.827413 6 Li s 15 0.780899 1 Li px + 17 0.760258 1 Li pz 150 -0.700736 8 H s + + Vector 20 Occ=0.000000D+00 E=-7.054143D-02 + MO Center= -1.1D+00, -2.2D-02, -1.1D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.260395 1 Li s 131 -4.939567 7 Li s + 73 -4.897280 5 Li s 102 3.000756 6 Li s + 98 1.074900 6 Li s 33 -1.056583 2 H s + 53 -1.055829 4 H s 76 -0.961201 5 Li pz + 132 -0.957523 7 Li px 43 -0.874159 3 H s + + Vector 21 Occ=0.000000D+00 E=-6.716877D-02 + MO Center= 5.2D-01, -1.8D+00, 5.8D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.496877 6 Li s 98 -1.067957 6 Li s + 14 -0.991890 1 Li s 127 -0.658979 7 Li s + 69 -0.610191 5 Li s 150 0.590816 8 H s + 13 0.587722 1 Li pz 11 0.580572 1 Li px + 10 0.519939 1 Li s 12 0.501413 1 Li py + + Vector 22 Occ=0.000000D+00 E=-6.566473D-02 + MO Center= -2.2D+00, 1.2D+00, -2.2D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.193743 5 Li s 131 -3.143332 7 Li s + 69 -1.392958 5 Li s 127 1.369802 7 Li s + 74 -0.709311 5 Li px 134 0.685101 7 Li pz + 53 0.313236 4 H s 76 0.310541 5 Li pz + 33 -0.306952 2 H s 132 -0.303083 7 Li px + + Vector 23 Occ=0.000000D+00 E=-6.270486D-02 + MO Center= -4.5D-02, 1.7D-01, -1.9D-03, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.426830 6 Li pz 103 1.395171 6 Li px + 17 1.093672 1 Li pz 15 -1.086211 1 Li px + 76 -1.055066 5 Li pz 132 1.045626 7 Li px + 134 1.006406 7 Li pz 74 -0.978949 5 Li px + 73 -0.889035 5 Li s 13 0.851246 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-6.003026D-02 + MO Center= -9.4D-01, 4.7D-01, -9.8D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.512846 1 Li s 73 -5.155801 5 Li s + 131 -5.173048 7 Li s 10 3.556482 1 Li s + 102 1.663894 6 Li s 76 -1.571004 5 Li pz + 132 -1.572907 7 Li px 134 1.323877 7 Li pz + 74 1.313081 5 Li px 69 -1.281244 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.760708D-02 + MO Center= -1.5D-03, -1.5D+00, -1.1D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.351453 1 Li s 73 -8.037321 5 Li s + 131 -8.035566 7 Li s 102 4.515491 6 Li s + 134 1.716431 7 Li pz 74 1.701339 5 Li px + 16 1.352661 1 Li py 15 -1.252073 1 Li px + 17 -1.228048 1 Li pz 76 -1.140019 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.526974D-02 + MO Center= -3.4D-01, -3.0D-01, -3.2D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.941000 6 Li s 14 -12.600238 1 Li s + 131 -5.138261 7 Li s 73 -5.033703 5 Li s + 103 -4.024152 6 Li px 105 -3.986878 6 Li pz + 15 -3.500586 1 Li px 17 -3.351509 1 Li pz + 10 -2.992709 1 Li s 98 2.706313 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.319880D-02 + MO Center= -1.2D+00, -3.2D+00, -1.2D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.198525 5 Li s 17 -5.091738 1 Li pz + 131 5.003623 7 Li s 15 4.950891 1 Li px + 103 -1.834010 6 Li px 105 1.791706 6 Li pz + 74 1.194266 5 Li px 134 -1.154695 7 Li pz + 69 0.905674 5 Li s 127 -0.908593 7 Li s + + Vector 28 Occ=0.000000D+00 E=-5.010883D-02 + MO Center= -4.7D-02, -1.5D+00, -5.9D-02, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.596250 1 Li pz 73 -4.595164 5 Li s + 15 4.460620 1 Li px 131 4.445632 7 Li s + 133 -1.585564 7 Li py 75 1.569163 5 Li py + 103 -1.155969 6 Li px 105 1.095220 6 Li pz + 132 -1.048518 7 Li px 76 1.031992 5 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.670096D-02 + MO Center= -1.4D-01, -1.6D+00, -1.3D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.820630 6 Li s 73 -5.442210 5 Li s + 131 -5.350644 7 Li s 14 2.023645 1 Li s + 132 -1.877259 7 Li px 76 -1.867817 5 Li pz + 98 1.500681 6 Li s 16 1.322270 1 Li py + 103 -1.319598 6 Li px 105 -1.289462 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.383979D-02 + MO Center= -6.4D-01, -1.9D+00, -6.5D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.604422 1 Li s 73 -11.675009 5 Li s + 131 -11.629728 7 Li s 102 -10.523938 6 Li s + 16 5.795242 1 Li py 15 3.797264 1 Li px + 17 3.770088 1 Li pz 76 -2.108164 5 Li pz + 132 -2.058442 7 Li px 10 1.992150 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.636513D-02 + MO Center= 1.3D-01, -1.5D+00, 1.6D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.458957 6 Li s 73 -3.857897 5 Li s + 131 -3.452362 7 Li s 104 2.626982 6 Li py + 76 -2.609610 5 Li pz 132 -2.600997 7 Li px + 14 -2.433901 1 Li s 16 -1.924358 1 Li py + 10 1.529223 1 Li s 98 -1.505484 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.506247D-02 + MO Center= -4.3D-01, -1.3D+00, -5.0D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 46.263279 5 Li s 131 -46.018619 7 Li s + 17 19.225308 1 Li pz 15 -18.983254 1 Li px + 74 -7.586972 5 Li px 134 7.608309 7 Li pz + 75 -5.231884 5 Li py 133 5.163426 7 Li py + 76 4.230556 5 Li pz 132 -4.126427 7 Li px + + Vector 33 Occ=0.000000D+00 E=-3.289989D-02 + MO Center= -8.6D-01, -1.6D+00, -7.5D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 67.424113 1 Li s 131 -31.285452 7 Li s + 73 -30.908455 5 Li s 134 6.409439 7 Li pz + 16 6.274193 1 Li py 74 6.183693 5 Li px + 76 -4.729530 5 Li pz 132 -4.645753 7 Li px + 102 -4.067309 6 Li s 17 3.150237 1 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.210822D-02 + MO Center= 1.9D+00, -1.8D+00, 1.8D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.039294 6 Li px 105 -4.051708 6 Li pz + 74 -2.704598 5 Li px 134 2.534248 7 Li pz + 15 -2.147171 1 Li px 17 2.129686 1 Li pz + 53 1.426959 4 H s 33 -1.414119 2 H s + 99 -1.315198 6 Li px 101 1.319052 6 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.871740D-02 + MO Center= -1.1D+00, -9.5D-01, -1.0D+00, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.346720 1 Li s 102 -40.487783 6 Li s + 15 8.075291 1 Li px 17 7.938327 1 Li pz + 103 7.087878 6 Li px 105 6.955709 6 Li pz + 73 -5.349533 5 Li s 131 -5.178044 7 Li s + 69 -2.137300 5 Li s 127 -2.132109 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.812417D-02 + MO Center= -1.6D+00, 1.5D-01, -1.6D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.593783 5 Li s 131 -38.648864 7 Li s + 17 11.355931 1 Li pz 15 -11.084548 1 Li px + 76 7.151469 5 Li pz 132 -7.112060 7 Li px + 134 4.636572 7 Li pz 74 -4.502375 5 Li px + 75 -4.097243 5 Li py 133 4.059718 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.486653D-02 + MO Center= 9.2D-01, -9.5D-02, 9.3D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.690010 6 Li s 14 -10.727408 1 Li s + 10 9.160959 1 Li s 127 -3.784447 7 Li s + 69 -3.751246 5 Li s 98 -3.714938 6 Li s + 103 -3.375767 6 Li px 105 -3.341154 6 Li pz + 131 -2.747778 7 Li s 73 -2.704268 5 Li s + + Vector 38 Occ=0.000000D+00 E=-2.174197D-02 + MO Center= -1.5D-01, -7.3D-01, -1.7D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 27.439789 6 Li s 73 -19.639961 5 Li s + 131 -18.995628 7 Li s 14 12.115224 1 Li s + 10 -5.544621 1 Li s 103 -5.262136 6 Li px + 105 -5.212600 6 Li pz 76 -4.343567 5 Li pz + 132 -4.194990 7 Li px 16 3.506587 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.052875D-02 + MO Center= 6.7D-01, -2.1D-01, 6.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.393485 6 Li s 14 -15.563789 1 Li s + 98 7.497507 6 Li s 99 -3.066095 6 Li px + 101 -3.021694 6 Li pz 33 -2.832649 2 H s + 53 -2.835708 4 H s 17 -2.654606 1 Li pz + 43 2.560982 3 H s 15 -2.523395 1 Li px + + Vector 40 Occ=0.000000D+00 E=-1.696580D-02 + MO Center= -2.6D-01, 1.2D+00, -2.5D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.441510 7 Li s 73 17.060996 5 Li s + 17 7.434213 1 Li pz 15 -7.309263 1 Li px + 69 -6.683755 5 Li s 127 6.638386 7 Li s + 13 -4.426208 1 Li pz 11 4.357510 1 Li px + 134 3.472802 7 Li pz 74 -3.351015 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.468111D-02 + MO Center= 8.5D-01, 1.4D+00, 8.3D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.432807 1 Li s 102 -14.109643 6 Li s + 73 -12.603747 5 Li s 131 -12.398827 7 Li s + 16 4.728037 1 Li py 98 -3.429063 6 Li s + 74 3.395876 5 Li px 134 3.374406 7 Li pz + 10 2.411936 1 Li s 103 2.410921 6 Li px + + Vector 42 Occ=0.000000D+00 E= 3.446554D-03 + MO Center= -4.0D-01, -2.0D+00, -3.7D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.566088 5 Li s 131 -22.376944 7 Li s + 17 11.266338 1 Li pz 15 -10.975094 1 Li px + 134 3.218037 7 Li pz 74 -3.200948 5 Li px + 133 3.116205 7 Li py 75 -3.091297 5 Li py + 33 -2.922866 2 H s 53 2.764222 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.079187D-03 + MO Center= 7.2D-02, -9.0D-01, 4.1D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.998167 6 Li s 14 -8.687020 1 Li s + 69 -4.715076 5 Li s 127 -4.636366 7 Li s + 10 4.477420 1 Li s 53 2.511905 4 H s + 98 -2.495712 6 Li s 33 2.390626 2 H s + 103 -2.128482 6 Li px 105 -2.120045 6 Li pz + + Vector 44 Occ=0.000000D+00 E= 6.190146D-03 + MO Center= 8.3D-02, -2.1D+00, 6.2D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.261398 1 Li s 73 -15.630569 5 Li s + 131 -15.578179 7 Li s 102 12.630287 6 Li s + 98 -6.886063 6 Li s 76 -3.584658 5 Li pz + 132 -3.531554 7 Li px 33 3.279237 2 H s + 53 3.244661 4 H s 10 3.079349 1 Li s + + Vector 45 Occ=0.000000D+00 E= 1.159615D-02 + MO Center= 1.0D-01, 8.8D-01, 8.8D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.737278 1 Li s 102 -12.620415 6 Li s + 73 -8.530085 5 Li s 131 -8.446446 7 Li s + 10 -4.895657 1 Li s 98 4.388647 6 Li s + 15 2.866360 1 Li px 17 2.784465 1 Li pz + 103 2.658338 6 Li px 105 2.630580 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.336398D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.891242 5 Li s 131 -2.766875 7 Li s + 13 1.988134 1 Li pz 11 -1.936510 1 Li px + 105 1.826809 6 Li pz 103 -1.784655 6 Li px + 33 -1.592235 2 H s 53 1.582014 4 H s + 17 -1.031217 1 Li pz 15 1.007605 1 Li px + + Vector 47 Occ=0.000000D+00 E= 1.789072D-02 + MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.542651 5 Li s 131 -10.550832 7 Li s + 33 -7.115682 2 H s 53 7.046019 4 H s + 127 3.566115 7 Li s 69 -3.513813 5 Li s + 15 -2.560955 1 Li px 17 2.484493 1 Li pz + 76 1.959134 5 Li pz 132 -1.951090 7 Li px + + Vector 48 Occ=0.000000D+00 E= 1.987473D-02 + MO Center= -1.0D+00, -5.9D-01, -1.0D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.162576 1 Li s 131 -11.161769 7 Li s + 73 -11.002243 5 Li s 102 -5.565398 6 Li s + 10 -5.284338 1 Li s 15 4.026408 1 Li px + 17 4.011836 1 Li pz 16 3.630263 1 Li py + 132 -2.716590 7 Li px 76 -2.701990 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.642094D-02 + MO Center= -1.9D-02, -1.1D+00, -3.4D-03, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 25.629532 6 Li s 14 -15.546312 1 Li s + 98 -10.059403 6 Li s 131 -5.406087 7 Li s + 73 -5.296343 5 Li s 103 -4.063532 6 Li px + 105 -3.957566 6 Li pz 10 3.793388 1 Li s + 69 3.258367 5 Li s 127 3.236856 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.821749D-02 + MO Center= -1.4D-01, -8.8D-01, -1.5D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.142258 6 Li pz 103 -2.070798 6 Li px + 73 2.035128 5 Li s 101 -2.018284 6 Li pz + 131 -1.989811 7 Li s 99 1.943547 6 Li px + 69 -1.491591 5 Li s 127 1.447964 7 Li s + 72 -1.315792 5 Li pz 128 1.319518 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.304606D-02 + MO Center= -3.0D-01, -8.7D-01, -3.1D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.354261 6 Li s 131 -4.517028 7 Li s + 73 -4.334876 5 Li s 98 3.415806 6 Li s + 14 2.219594 1 Li s 10 -2.058162 1 Li s + 100 2.023259 6 Li py 43 1.655723 3 H s + 72 -1.594019 5 Li pz 128 -1.585808 7 Li px + + Vector 52 Occ=0.000000D+00 E= 4.011956D-02 + MO Center= -6.0D-01, -5.3D-01, -6.0D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 35.888857 5 Li s 131 -35.923871 7 Li s + 17 12.677440 1 Li pz 15 -12.436402 1 Li px + 69 -5.095458 5 Li s 134 5.103661 7 Li pz + 127 5.070853 7 Li s 74 -5.006095 5 Li px + 76 4.573987 5 Li pz 132 -4.518142 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.205462D-02 + MO Center= -7.5D-01, -2.2D+00, -7.6D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.943958 1 Li s 73 -15.956201 5 Li s + 131 -15.838833 7 Li s 102 -11.404043 6 Li s + 10 -4.141485 1 Li s 53 3.872926 4 H s + 33 3.828916 2 H s 98 -3.190525 6 Li s + 134 3.118355 7 Li pz 15 3.083347 1 Li px + + Vector 54 Occ=0.000000D+00 E= 5.136718D-02 + MO Center= -9.2D-01, -6.8D-01, -9.1D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.983043 1 Li s 10 -6.544653 1 Li s + 73 -6.343344 5 Li s 131 -6.373135 7 Li s + 102 5.107693 6 Li s 98 -4.965202 6 Li s + 33 3.679327 2 H s 53 3.689382 4 H s + 12 -3.050787 1 Li py 127 2.832067 7 Li s + + Vector 55 Occ=0.000000D+00 E= 5.276509D-02 + MO Center= -2.1D-01, -1.6D+00, -2.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.713800 1 Li s 73 -10.060972 5 Li s + 131 -10.108786 7 Li s 10 -9.197325 1 Li s + 33 -6.709612 2 H s 53 -6.709539 4 H s + 69 5.199065 5 Li s 127 5.206254 7 Li s + 98 4.655402 6 Li s 134 1.987358 7 Li pz + + Vector 56 Occ=0.000000D+00 E= 5.746483D-02 + MO Center= 4.5D-02, -6.6D-01, 2.7D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.617658 5 Li s 131 -9.496712 7 Li s + 53 4.819000 4 H s 33 -4.778544 2 H s + 69 -4.012010 5 Li s 127 3.966668 7 Li s + 76 2.248525 5 Li pz 132 -2.212216 7 Li px + 15 -2.197789 1 Li px 17 2.195812 1 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.498260D-02 + MO Center= -7.3D-01, -1.4D+00, -7.2D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.397261 2 H s 53 7.374459 4 H s + 102 5.957799 6 Li s 10 -5.879313 1 Li s + 14 -5.217228 1 Li s 11 -2.639122 1 Li px + 13 -2.596378 1 Li pz 127 -2.150281 7 Li s + 69 -2.126105 5 Li s 94 -1.494210 6 Li s + + Vector 58 Occ=0.000000D+00 E= 7.973459D-02 + MO Center= 5.1D-01, 3.5D+00, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.106822 6 Li s 14 -8.605761 1 Li s + 150 -5.143248 8 H s 43 4.980935 3 H s + 73 -4.798550 5 Li s 131 -4.505641 7 Li s + 103 -2.853482 6 Li px 105 -2.821392 6 Li pz + 149 2.692180 8 H s 42 -2.672328 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.232086D-02 + MO Center= -8.3D-01, -1.1D+00, -8.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -6.489059 5 Li s 131 6.459640 7 Li s + 69 6.101594 5 Li s 127 -6.107588 7 Li s + 13 4.127419 1 Li pz 11 -4.032965 1 Li px + 17 -3.188826 1 Li pz 15 3.172530 1 Li px + 130 2.181722 7 Li pz 70 -2.153299 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.317456D-02 + MO Center= 1.9D-01, -8.3D-01, 1.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.135275 1 Li s 98 -6.179334 6 Li s + 10 5.046183 1 Li s 131 -4.291802 7 Li s + 73 -4.165177 5 Li s 69 -2.778581 5 Li s + 53 2.718898 4 H s 33 2.669762 2 H s + 127 -2.677548 7 Li s 99 1.958579 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.088800D-01 + MO Center= -5.7D-01, -7.1D-01, -5.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.005611 7 Li s 73 1.950854 5 Li s + 33 1.697472 2 H s 53 -1.666246 4 H s + 52 1.075965 4 H s 32 -1.065918 2 H s + 13 -0.920654 1 Li pz 11 0.896598 1 Li px + 15 -0.788972 1 Li px 17 0.792837 1 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.202916D-01 + MO Center= -2.0D-01, -1.1D+00, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.404635 1 Li s 53 3.135431 4 H s + 33 3.022269 2 H s 102 -2.743294 6 Li s + 69 -1.227230 5 Li s 127 -1.228294 7 Li s + 94 -1.135333 6 Li s 15 0.854295 1 Li px + 10 -0.822969 1 Li s 68 -0.819961 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.292113D-01 + MO Center= -6.5D-02, -1.1D+00, -8.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.223391 2 H s 53 -5.107253 4 H s + 13 -1.552925 1 Li pz 11 1.509444 1 Li px + 123 -0.770465 7 Li s 65 0.757877 5 Li s + 95 0.742167 6 Li px 97 -0.742724 6 Li pz + 124 -0.725828 7 Li px 68 0.709840 5 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.463849D-01 + MO Center= -5.1D-01, -9.6D-01, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.722452 6 Li s 53 1.649748 4 H s + 10 1.629802 1 Li s 33 1.631553 2 H s + 69 -1.200043 5 Li s 127 -1.199072 7 Li s + 6 -0.833996 1 Li s 99 0.708928 6 Li px + 101 0.704361 6 Li pz 7 -0.677516 1 Li px + + Vector 65 Occ=0.000000D+00 E= 1.534269D-01 + MO Center= -6.7D-01, -7.7D-01, -6.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.362420 5 Li s 131 -4.318956 7 Li s + 33 -3.620849 2 H s 53 3.599594 4 H s + 17 1.912989 1 Li pz 15 -1.883164 1 Li px + 69 -1.605359 5 Li s 127 1.591812 7 Li s + 123 0.917152 7 Li s 65 -0.911909 5 Li s + + Vector 66 Occ=0.000000D+00 E= 1.683763D-01 + MO Center= -5.1D-01, -7.8D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.367995 1 Li s 98 -3.768427 6 Li s + 33 3.193958 2 H s 53 3.157547 4 H s + 69 -1.857691 5 Li s 127 -1.859126 7 Li s + 102 1.349510 6 Li s 84 1.097134 5 Li dxy + 145 1.094578 7 Li dyz 12 1.044901 1 Li py + + Vector 67 Occ=0.000000D+00 E= 1.778042D-01 + MO Center= 1.8D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.948419 6 Li dyz 113 -0.932620 6 Li dxy + 142 -0.898149 7 Li dxy 87 0.890437 5 Li dyz + 131 0.768563 7 Li s 73 -0.752141 5 Li s + 84 0.614811 5 Li dxy 145 -0.597490 7 Li dyz + 13 0.576627 1 Li pz 32 -0.574645 2 H s + + Vector 68 Occ=0.000000D+00 E= 1.986716D-01 + MO Center= -1.6D-01, -8.3D-01, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.959266 6 Li s 10 3.590067 1 Li s + 14 -3.456040 1 Li s 98 -2.653492 6 Li s + 33 1.895887 2 H s 53 1.874376 4 H s + 69 -1.166504 5 Li s 127 -1.161170 7 Li s + 6 -0.990151 1 Li s 11 0.930122 1 Li px + + Vector 69 Occ=0.000000D+00 E= 2.116069D-01 + MO Center= 5.4D-02, -1.3D+00, 5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.356431 1 Li s 33 4.593826 2 H s + 53 4.564452 4 H s 69 -3.268452 5 Li s + 127 -3.273447 7 Li s 73 -2.519228 5 Li s + 131 -2.497440 7 Li s 10 2.130243 1 Li s + 98 -2.033153 6 Li s 114 1.546779 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.220355D-01 + MO Center= 4.2D-01, -1.2D+00, 4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.456329 1 Li s 98 -6.481853 6 Li s + 131 -3.709145 7 Li s 73 -3.685146 5 Li s + 33 3.448578 2 H s 53 3.425381 4 H s + 99 1.582034 6 Li px 101 1.565443 6 Li pz + 10 -1.387945 1 Li s 69 1.298655 5 Li s + + Vector 71 Occ=0.000000D+00 E= 2.261732D-01 + MO Center= -3.7D-01, -1.2D+00, -3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.159155 5 Li s 131 -3.094536 7 Li s + 33 -2.618646 2 H s 53 2.550747 4 H s + 17 1.932616 1 Li pz 15 -1.912654 1 Li px + 69 1.012392 5 Li s 127 -1.009956 7 Li s + 84 0.986666 5 Li dxy 145 -0.988987 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.451643D-01 + MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.441664 2 H s 53 5.375062 4 H s + 98 -5.389508 6 Li s 14 2.781890 1 Li s + 6 -2.014806 1 Li s 99 1.323832 6 Li px + 101 1.319601 6 Li pz 32 1.073616 2 H s + 7 -1.032984 1 Li px 9 -1.037628 1 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.487028D-01 + MO Center= -2.1D-01, -1.3D+00, -2.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.004509 4 H s 33 3.891955 2 H s + 52 -2.620646 4 H s 32 2.599005 2 H s + 131 2.466964 7 Li s 73 -2.436664 5 Li s + 69 2.167984 5 Li s 127 -2.150813 7 Li s + 68 1.294197 5 Li pz 97 -1.295396 6 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.618854D-01 + MO Center= -7.6D-01, -1.1D+00, -7.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.326531 4 H s 32 -1.266130 2 H s + 24 -1.199170 1 Li dxx 29 1.203938 1 Li dzz + 127 -1.036203 7 Li s 69 1.009286 5 Li s + 128 -0.689376 7 Li px 72 0.683713 5 Li pz + 83 -0.657372 5 Li dxx 146 0.659001 7 Li dzz + + Vector 75 Occ=0.000000D+00 E= 2.715862D-01 + MO Center= -4.5D-01, -9.9D-01, -4.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.726376 1 Li s 102 -4.894561 6 Li s + 131 -2.388984 7 Li s 73 -2.372654 5 Li s + 33 -1.520085 2 H s 53 -1.479255 4 H s + 10 1.417336 1 Li s 25 1.278106 1 Li dxy + 28 1.269092 1 Li dyz 113 1.045317 6 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.840866D-01 + MO Center= 3.2D-01, -9.3D-01, 3.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.076049 6 Li s 33 -4.742588 2 H s + 53 -4.699657 4 H s 32 -4.401851 2 H s + 102 -4.376762 6 Li s 52 -4.322439 4 H s + 14 -3.839121 1 Li s 73 3.708589 5 Li s + 131 3.647935 7 Li s 95 -3.357396 6 Li px + + Vector 77 Occ=0.000000D+00 E= 3.077243D-01 + MO Center= -1.6D-01, -1.1D+00, -2.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.153886 5 Li s 131 -6.767292 7 Li s + 33 -6.305277 2 H s 53 5.563099 4 H s + 32 -5.426487 2 H s 52 4.898944 4 H s + 97 3.576548 6 Li pz 14 -3.541709 1 Li s + 65 -3.384495 5 Li s 124 3.186607 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.081061D-01 + MO Center= -1.3D-01, -1.2D+00, -9.7D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.189067 1 Li s 102 -8.915067 6 Li s + 10 -6.745134 1 Li s 131 -4.778487 7 Li s + 6 -3.890736 1 Li s 9 -3.474645 1 Li pz + 95 -3.356243 6 Li px 98 3.332654 6 Li s + 94 3.205735 6 Li s 53 3.114338 4 H s + + Vector 79 Occ=0.000000D+00 E= 3.416290D-01 + MO Center= -2.1D-02, -3.0D-01, -2.0D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.601083 6 Li s 131 -3.483246 7 Li s + 73 -3.459428 5 Li s 26 2.956690 1 Li dxz + 65 2.881534 5 Li s 123 2.881427 7 Li s + 10 -2.532846 1 Li s 94 -2.534929 6 Li s + 95 1.982580 6 Li px 127 1.953440 7 Li s + + Vector 80 Occ=0.000000D+00 E= 3.556952D-01 + MO Center= 4.3D-02, 2.0D+00, 4.4D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.728247 1 Li s 73 -4.576338 5 Li s + 131 -4.458278 7 Li s 6 -2.514075 1 Li s + 65 2.030335 5 Li s 123 2.010417 7 Li s + 127 1.968082 7 Li s 69 1.956666 5 Li s + 10 -1.689023 1 Li s 33 -1.692131 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.597950D-01 + MO Center= -6.6D-01, -7.8D-01, -6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.336810 5 Li s 131 -8.332885 7 Li s + 17 2.933405 1 Li pz 15 -2.877796 1 Li px + 9 -2.727484 1 Li pz 7 2.662059 1 Li px + 65 -2.157903 5 Li s 123 2.129656 7 Li s + 53 -2.118639 4 H s 33 2.057493 2 H s + + Vector 82 Occ=0.000000D+00 E= 3.695218D-01 + MO Center= -6.3D-01, -7.7D-01, -3.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.555031 5 Li s 131 -7.566562 7 Li s + 33 2.163840 2 H s 15 -2.113132 1 Li px + 17 2.117962 1 Li pz 53 -1.983108 4 H s + 7 1.577298 1 Li px 9 -1.559855 1 Li pz + 32 1.532003 2 H s 52 -1.502191 4 H s + + Vector 83 Occ=0.000000D+00 E= 3.714012D-01 + MO Center= -8.8D-02, -5.0D-01, -3.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.394259 1 Li s 6 2.820582 1 Li s + 14 -2.625007 1 Li s 98 -2.092258 6 Li s + 53 1.950815 4 H s 33 1.777077 2 H s + 27 -1.490462 1 Li dyy 131 0.999055 7 Li s + 69 -0.944350 5 Li s 24 -0.897617 1 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.832916D-01 + MO Center= -3.5D-01, -1.1D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.063984 1 Li s 73 -4.532221 5 Li s + 131 -4.513450 7 Li s 102 -3.695622 6 Li s + 94 -1.728527 6 Li s 32 1.482653 2 H s + 52 1.483675 4 H s 16 1.271545 1 Li py + 98 -1.144259 6 Li s 7 -1.018226 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.892998D-01 + MO Center= -4.1D-01, -5.2D-01, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.972812 5 Li s 131 -2.972670 7 Li s + 33 1.405986 2 H s 53 -1.402917 4 H s + 9 1.170065 1 Li pz 7 -1.161948 1 Li px + 17 1.075267 1 Li pz 15 -1.051371 1 Li px + 146 -1.003473 7 Li dzz 83 0.998003 5 Li dxx + + Vector 86 Occ=0.000000D+00 E= 3.952323D-01 + MO Center= 2.1D-01, -7.1D-01, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.740042 7 Li s 73 -1.381258 5 Li s + 33 0.986854 2 H s 97 0.956616 6 Li pz + 7 0.862353 1 Li px 65 0.771955 5 Li s + 83 -0.752828 5 Li dxx 123 -0.746248 7 Li s + 126 -0.717981 7 Li pz 146 0.714246 7 Li dzz + + Vector 87 Occ=0.000000D+00 E= 3.957121D-01 + MO Center= -1.9D-01, -1.3D+00, -2.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.283209 4 H s 33 3.164894 2 H s + 102 -2.118330 6 Li s 73 2.074724 5 Li s + 14 -1.950309 1 Li s 112 -1.889336 6 Li dxx + 117 -1.884404 6 Li dzz 131 1.771558 7 Li s + 94 1.634357 6 Li s 115 -1.610571 6 Li dyy + + Vector 88 Occ=0.000000D+00 E= 4.004841D-01 + MO Center= -1.7D-02, -1.9D-01, -1.1D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.285644 1 Li s 94 -2.083496 6 Li s + 98 -2.062526 6 Li s 33 1.597192 2 H s + 53 1.566306 4 H s 131 -1.466078 7 Li s + 73 -1.454061 5 Li s 115 0.842748 6 Li dyy + 96 0.770212 6 Li py 26 0.751169 1 Li dxz + + Vector 89 Occ=0.000000D+00 E= 4.060336D-01 + MO Center= 5.9D-02, -1.1D+00, 3.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.556687 1 Li s 102 -3.398468 6 Li s + 96 1.150933 6 Li py 98 1.152368 6 Li s + 33 -1.123274 2 H s 53 -1.123706 4 H s + 6 -1.059663 1 Li s 65 -0.973915 5 Li s + 123 -0.977006 7 Li s 10 -0.923418 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.219271D-01 + MO Center= -7.6D-01, -1.0D+00, -7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.010913 1 Li pz 7 2.936063 1 Li px + 33 -2.119116 2 H s 53 2.114427 4 H s + 146 2.060348 7 Li dzz 83 -2.043546 5 Li dxx + 126 -1.998511 7 Li pz 66 1.979612 5 Li px + 73 -1.969578 5 Li s 131 1.943962 7 Li s + + Vector 91 Occ=0.000000D+00 E= 4.291965D-01 + MO Center= -5.8D-02, -1.4D+00, -5.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 4.434209 1 Li dxz 14 -3.939211 1 Li s + 7 3.162552 1 Li px 95 3.122273 6 Li px + 9 3.048480 1 Li pz 97 3.060075 6 Li pz + 114 -2.779354 6 Li dxz 112 -2.481691 6 Li dxx + 117 -2.431188 6 Li dzz 131 1.907272 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.462327D-01 + MO Center= -8.3D-01, -1.6D+00, -8.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.122058 1 Li s 131 -2.666655 7 Li s + 73 -2.653315 5 Li s 32 -2.091685 2 H s + 52 -2.055906 4 H s 8 -2.025695 1 Li py + 102 -1.641921 6 Li s 68 1.181550 5 Li pz + 26 1.160899 1 Li dxz 124 1.158770 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.579833D-01 + MO Center= -3.5D-02, -9.3D-01, -5.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.525437 2 H s 52 -4.342459 4 H s + 9 -4.054912 1 Li pz 7 3.929486 1 Li px + 95 2.640319 6 Li px 97 -2.640939 6 Li pz + 127 -2.421983 7 Li s 69 2.400112 5 Li s + 65 1.873960 5 Li s 123 -1.861507 7 Li s + + Vector 94 Occ=0.000000D+00 E= 4.624967D-01 + MO Center= -4.7D-01, -1.0D+00, -4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.298039 4 H s 32 5.112271 2 H s + 53 3.441993 4 H s 33 3.385234 2 H s + 98 -2.984975 6 Li s 68 -2.482134 5 Li pz + 124 -2.491223 7 Li px 102 2.418832 6 Li s + 141 -2.065675 7 Li dxx 88 -2.039441 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.696460D-01 + MO Center= 4.2D-01, 3.1D+00, 4.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.613409 1 Li pz 7 1.583251 1 Li px + 52 -1.375335 4 H s 32 1.352752 2 H s + 131 -1.270309 7 Li s 73 1.243134 5 Li s + 127 0.980350 7 Li s 69 -0.953647 5 Li s + 97 -0.828456 6 Li pz 95 0.805145 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.803062D-01 + MO Center= -4.2D-01, -2.2D-01, -4.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.777292 1 Li dzz 24 3.749499 1 Li dxx + 6 -2.369085 1 Li s 27 2.024888 1 Li dyy + 10 -2.008674 1 Li s 7 1.868009 1 Li px + 9 1.871127 1 Li pz 95 1.645262 6 Li px + 97 1.633614 6 Li pz 14 1.482922 1 Li s + + Vector 97 Occ=0.000000D+00 E= 5.017961D-01 + MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.081358 2 H s 52 -5.067301 4 H s + 68 2.236403 5 Li pz 124 -2.235068 7 Li px + 73 -2.149931 5 Li s 131 2.155153 7 Li s + 88 1.892258 5 Li dzz 141 -1.894533 7 Li dxx + 87 -1.314999 5 Li dyz 142 1.306129 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.114516D-01 + MO Center= 1.5D-01, 1.5D+00, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.276591 6 Li s 33 -2.705891 2 H s + 53 -2.710809 4 H s 29 -2.430246 1 Li dzz + 24 -2.402565 1 Li dxx 102 -2.390092 6 Li s + 32 2.057264 2 H s 52 2.027683 4 H s + 73 1.523091 5 Li s 8 -1.474359 1 Li py + + Vector 99 Occ=0.000000D+00 E= 5.233618D-01 + MO Center= 3.6D-01, 2.7D+00, 3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.518626 6 Li s 14 -6.245500 1 Li s + 42 -3.424008 3 H s 149 3.191640 8 H s + 43 2.975059 3 H s 150 -2.904662 8 H s + 32 -1.293939 2 H s 52 -1.288377 4 H s + 123 1.239627 7 Li s 65 1.231298 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.458272D-01 + MO Center= 7.7D-02, 1.6D-01, 7.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.183557 6 Li s 95 2.948554 6 Li px + 97 2.893192 6 Li pz 26 2.460782 1 Li dxz + 14 -2.422360 1 Li s 112 -2.101927 6 Li dxx + 117 -2.075657 6 Li dzz 149 2.028863 8 H s + 123 -2.008697 7 Li s 65 -1.996683 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.786297D-01 + MO Center= -4.1D-01, -1.4D+00, -4.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.908102 2 H s 52 -2.873193 4 H s + 9 2.503231 1 Li pz 7 -2.464707 1 Li px + 65 2.174715 5 Li s 73 2.173086 5 Li s + 123 -2.162961 7 Li s 131 -2.160174 7 Li s + 69 -1.974685 5 Li s 127 1.963860 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.858513D-01 + MO Center= -2.9D-03, -1.3D+00, -2.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.250258 6 Li s 14 3.232164 1 Li s + 52 -2.929554 4 H s 32 -2.894357 2 H s + 131 -2.796590 7 Li s 73 -2.781942 5 Li s + 33 2.759433 2 H s 53 2.771215 4 H s + 98 -2.737499 6 Li s 102 2.678592 6 Li s + + Vector 103 Occ=0.000000D+00 E= 7.107540D-01 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.236448 2 H s 52 -3.251267 4 H s + 73 1.593140 5 Li s 131 -1.586478 7 Li s + 69 -1.352328 5 Li s 127 1.355517 7 Li s + 65 1.206168 5 Li s 123 -1.200877 7 Li s + 97 -0.948973 6 Li pz 95 0.922972 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.303259D-01 + MO Center= 1.0D-01, -1.2D+00, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.808200 6 Li s 32 -2.308990 2 H s + 52 -2.263631 4 H s 14 1.714806 1 Li s + 123 1.262019 7 Li s 65 1.246140 5 Li s + 95 -1.187138 6 Li px 98 -1.180294 6 Li s + 97 -1.159866 6 Li pz 68 0.952594 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.764388D-01 + MO Center= -2.6D-01, -1.4D+00, -2.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.097071 2 H s 52 -3.083772 4 H s + 9 -2.396019 1 Li pz 7 2.364414 1 Li px + 24 1.491517 1 Li dxx 29 -1.477711 1 Li dzz + 69 0.974071 5 Li s 127 -0.965840 7 Li s + 95 0.887658 6 Li px 97 -0.889973 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.106824D-01 + MO Center= 3.9D-01, 2.5D+00, 4.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.346860 6 Li s 6 1.133975 1 Li s + 14 -0.957002 1 Li s 33 0.834344 2 H s + 53 0.833059 4 H s 98 -0.832907 6 Li s + 32 -0.789651 2 H s 52 -0.779401 4 H s + 148 -0.659778 8 H s 41 -0.613623 3 H s + + Vector 107 Occ=0.000000D+00 E= 8.225468D-01 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.296434 5 Li s 123 -1.298901 7 Li s + 32 0.907131 2 H s 52 -0.884408 4 H s + 37 -0.698846 2 H px 59 0.694634 4 H pz + 112 0.651525 6 Li dxx 117 -0.653580 6 Li dzz + 69 0.618141 5 Li s 83 -0.617148 5 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.300371D-01 + MO Center= 1.5D-01, 8.1D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.946370 2 H s 52 1.946263 4 H s + 33 -1.549651 2 H s 53 -1.545851 4 H s + 6 -1.519017 1 Li s 98 0.856144 6 Li s + 27 0.781446 1 Li dyy 65 -0.768340 5 Li s + 102 -0.758583 6 Li s 123 -0.747503 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.380356D-01 + MO Center= 5.6D-01, 3.6D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.839051 3 H px 49 -0.839028 3 H pz + 154 -0.829866 8 H px 156 0.829319 8 H pz + 131 -0.531037 7 Li s 73 0.520968 5 Li s + 69 -0.286551 5 Li s 127 0.275776 7 Li s + 33 0.149199 2 H s 53 -0.140427 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.482391D-01 + MO Center= 4.4D-01, 2.8D+00, 4.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.180894 6 Li s 52 1.254172 4 H s + 32 1.245081 2 H s 102 -1.180767 6 Li s + 33 -1.161240 2 H s 53 -1.160260 4 H s + 14 1.105259 1 Li s 48 -1.083097 3 H py + 155 1.080502 8 H py 10 -0.993956 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.936208D-01 + MO Center= -4.1D-03, -1.1D+00, -5.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.579709 5 Li s 123 1.587044 7 Li s + 94 -1.511126 6 Li s 115 1.021011 6 Li dyy + 33 -0.891002 2 H s 53 -0.885719 4 H s + 102 0.737279 6 Li s 127 0.715663 7 Li s + 69 0.704277 5 Li s 98 -0.699407 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.121178D+00 + MO Center= -7.1D-01, -5.1D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.094847 7 Li dyz 78 1.071022 5 Li dxy + 79 0.748409 5 Li dxz 137 -0.733309 7 Li dxz + 145 0.516098 7 Li dyz 84 -0.502552 5 Li dxy + 85 -0.428737 5 Li dxz 143 0.422287 7 Li dxz + 13 -0.379639 1 Li pz 11 0.374621 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127986D+00 + MO Center= -6.8D-01, -5.7D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.252045 1 Li s 14 -3.265460 1 Li s + 78 1.350639 5 Li dxy 139 1.335906 7 Li dyz + 73 1.310841 5 Li s 131 1.313830 7 Li s + 27 -1.030252 1 Li dyy 84 -0.799927 5 Li dxy + 145 -0.794124 7 Li dyz 24 -0.617111 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.133530D+00 + MO Center= -7.1D-01, -5.4D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.856511 7 Li dxz 79 0.813796 5 Li dxz + 77 0.555153 5 Li dxx 140 -0.554514 7 Li dzz + 143 0.453455 7 Li dxz 85 -0.431737 5 Li dxz + 136 0.426633 7 Li dxy 81 -0.409584 5 Li dyz + 138 0.376983 7 Li dyy 80 -0.363607 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.145086D+00 + MO Center= -1.7D-02, -9.0D-01, -8.6D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.045157 1 Li s 98 -0.979585 6 Li s + 6 0.863314 1 Li s 107 -0.852718 6 Li dxy + 110 -0.842022 6 Li dyz 14 -0.678503 1 Li s + 79 -0.664150 5 Li dxz 137 -0.656292 7 Li dxz + 52 -0.643757 4 H s 32 -0.631206 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.149976D+00 + MO Center= 2.1D-01, -1.1D+00, 2.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.034531 1 Li s 94 -3.236404 6 Li s + 123 -2.748046 7 Li s 65 -2.713982 5 Li s + 98 -2.429705 6 Li s 10 2.263432 1 Li s + 102 1.762532 6 Li s 27 -1.714635 1 Li dyy + 33 1.548319 2 H s 53 1.521112 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.152033D+00 + MO Center= 8.0D-02, -9.4D-01, 5.3D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.112916 1 Li s 10 1.369486 1 Li s + 94 1.280419 6 Li s 102 -1.206634 6 Li s + 33 -0.971196 2 H s 53 -0.959294 4 H s + 107 -0.892283 6 Li dxy 110 -0.878214 6 Li dyz + 73 0.794332 5 Li s 65 -0.787178 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.158664D+00 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.150080 6 Li s 14 -1.653117 1 Li s + 115 -1.416885 6 Li dyy 10 1.124417 1 Li s + 6 1.059363 1 Li s 131 0.994902 7 Li s + 112 -0.980118 6 Li dxx 73 0.953769 5 Li s + 117 -0.944968 6 Li dzz 53 -0.934946 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.163680D+00 + MO Center= -1.7D-01, -8.1D-01, -1.3D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.242029 5 Li s 123 -2.214347 7 Li s + 33 2.154997 2 H s 53 -2.149011 4 H s + 52 -1.459910 4 H s 32 1.432047 2 H s + 73 -0.961888 5 Li s 131 0.909511 7 Li s + 136 -0.892392 7 Li dxy 81 0.883813 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.172598D+00 + MO Center= 3.7D-01, -1.2D+00, 4.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.947076 1 Li s 123 -1.781078 7 Li s + 65 -1.656210 5 Li s 33 1.627764 2 H s + 108 -1.586312 6 Li dxz 53 1.480144 4 H s + 114 1.346791 6 Li dxz 6 -1.150658 1 Li s + 98 -1.138407 6 Li s 32 0.676005 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.174250D+00 + MO Center= 9.1D-01, -1.4D+00, 9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.657481 4 H s 131 1.544251 7 Li s + 33 1.535175 2 H s 73 -1.486310 5 Li s + 52 -1.398951 4 H s 32 1.358479 2 H s + 110 -1.320460 6 Li dyz 107 1.305861 6 Li dxy + 69 1.150040 5 Li s 127 -1.119064 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174809D+00 + MO Center= -4.2D-01, -7.2D-01, -3.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.114535 7 Li s 65 2.095522 5 Li s + 144 1.116667 7 Li dyy 53 1.105619 4 H s + 86 -1.103544 5 Li dyy 33 -1.087697 2 H s + 135 0.843508 7 Li dxx 82 -0.832526 5 Li dzz + 32 -0.712962 2 H s 52 0.702763 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.187547D+00 + MO Center= -6.7D-01, -5.7D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.054147 5 Li s 123 -2.018810 7 Li s + 131 1.654832 7 Li s 73 -1.645583 5 Li s + 69 1.030372 5 Li s 52 -1.019634 4 H s + 127 -1.017341 7 Li s 32 1.008481 2 H s + 9 0.746402 1 Li pz 7 -0.729851 1 Li px + + Vector 124 Occ=0.000000D+00 E= 1.199194D+00 + MO Center= -5.2D-01, -7.1D-01, -5.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.877181 1 Li s 98 1.790947 6 Li s + 33 -1.613652 2 H s 53 -1.604230 4 H s + 14 -1.504123 1 Li s 73 0.960500 5 Li s + 131 0.950544 7 Li s 6 0.875931 1 Li s + 136 0.768740 7 Li dxy 81 0.764648 5 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.220068D+00 + MO Center= -7.5D-01, -1.5D+00, -7.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.241654 6 Li s 65 -2.574637 5 Li s + 123 -2.552527 7 Li s 115 -1.833153 6 Li dyy + 6 -1.790306 1 Li s 117 -1.739857 6 Li dzz + 112 -1.730756 6 Li dxx 26 -1.493847 1 Li dxz + 10 -1.390558 1 Li s 20 1.246490 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.248184D+00 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.387190 1 Li dxy 22 1.367531 1 Li dyz + 94 1.284444 6 Li s 10 -1.122364 1 Li s + 32 -1.012262 2 H s 52 -1.010796 4 H s + 25 -0.846528 1 Li dxy 28 -0.835472 1 Li dyz + 65 0.801373 5 Li s 123 0.799417 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.277592D+00 + MO Center= -9.6D-01, -1.5D+00, -9.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.316039 7 Li s 65 2.263721 5 Li s + 9 1.308910 1 Li pz 7 -1.285973 1 Li px + 52 1.276590 4 H s 131 1.280811 7 Li s + 73 -1.261706 5 Li s 28 1.255064 1 Li dyz + 32 -1.260214 2 H s 25 -1.240878 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.297162D+00 + MO Center= -8.2D-01, -1.3D+00, -8.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.459644 5 Li s 123 3.278959 7 Li s + 94 -3.166917 6 Li s 14 2.513779 1 Li s + 26 1.383744 1 Li dxz 20 -1.339102 1 Li dxz + 88 -1.152883 5 Li dzz 73 -1.108520 5 Li s + 83 -1.096859 5 Li dxx 141 -1.093723 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.310611D+00 + MO Center= -8.7D-01, -1.4D+00, -8.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.918794 7 Li s 65 2.823885 5 Li s + 131 1.358489 7 Li s 73 -1.317711 5 Li s + 28 0.930413 1 Li dyz 25 -0.925116 1 Li dxy + 22 -0.901657 1 Li dyz 19 0.896386 1 Li dxy + 33 -0.811567 2 H s 144 0.803281 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.329846D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.373827 3 H s 148 -6.370931 8 H s + 47 2.816244 3 H px 49 2.813154 3 H pz + 154 2.816509 8 H px 156 2.813503 8 H pz + 102 -1.994506 6 Li s 14 1.474288 1 Li s + 149 -1.090319 8 H s 42 1.079648 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.410170D+00 + MO Center= -1.8D-01, -1.1D+00, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.417512 5 Li s 123 3.401176 7 Li s + 83 -1.390342 5 Li dxx 146 -1.383449 7 Li dzz + 94 -1.350541 6 Li s 86 -1.281880 5 Li dyy + 144 -1.274745 7 Li dyy 26 -1.132547 1 Li dxz + 82 -1.064447 5 Li dzz 88 -1.060388 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.455091D+00 + MO Center= -1.2D-01, -9.9D-01, -1.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.276375 7 Li s 65 9.199492 5 Li s + 146 3.390584 7 Li dzz 83 -3.361377 5 Li dxx + 141 3.191117 7 Li dxx 144 3.197548 7 Li dyy + 86 -3.173646 5 Li dyy 88 -3.170510 5 Li dzz + 135 1.922973 7 Li dxx 82 -1.909479 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.488373D+00 + MO Center= -3.1D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.843159 5 Li s 94 10.858209 6 Li s + 123 10.824150 7 Li s 6 10.642790 1 Li s + 112 -3.960001 6 Li dxx 117 -3.965854 6 Li dzz + 88 -3.937122 5 Li dzz 141 -3.925566 7 Li dxx + 115 -3.722577 6 Li dyy 86 -3.685280 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.521266D+00 + MO Center= -4.5D-01, -7.1D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.344771 7 Li s 65 12.164872 5 Li s + 141 4.300976 7 Li dxx 88 -4.239448 5 Li dzz + 146 4.063986 7 Li dzz 83 -3.999114 5 Li dxx + 144 3.982626 7 Li dyy 86 -3.928098 5 Li dyy + 140 2.208608 7 Li dzz 77 -2.181908 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.538472D+00 + MO Center= 5.0D-01, -1.2D+00, 4.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.597511 6 Li s 65 -8.556675 5 Li s + 123 -8.312424 7 Li s 112 -6.645107 6 Li dxx + 117 -6.636723 6 Li dzz 115 -5.988995 6 Li dyy + 109 -3.489485 6 Li dyy 90 -3.262844 6 Li s + 88 3.053759 5 Li dzz 141 2.964386 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.611883D+00 + MO Center= -8.3D-01, -1.4D+00, -8.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.723035 1 Li s 24 -7.518783 1 Li dxx + 29 -7.527990 1 Li dzz 27 -6.679924 1 Li dyy + 65 -6.124598 5 Li s 123 -6.090880 7 Li s + 94 -5.234120 6 Li s 21 -3.790296 1 Li dyy + 2 -3.637514 1 Li s 18 -3.341480 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.246641D+00 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.305586 1 Li s 148 1.475015 8 H s + 41 1.407974 3 H s 102 -1.254788 6 Li s + 131 -1.158359 7 Li s 73 -1.144731 5 Li s + 147 -1.134916 8 H s 40 -1.111768 3 H s + 42 -1.063417 3 H s 149 -1.061605 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361445D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.743785 6 Li s 41 3.697794 3 H s + 148 -3.674853 8 H s 14 -2.202247 1 Li s + 42 -2.042339 3 H s 149 2.023050 8 H s + 150 -1.551856 8 H s 43 1.541450 3 H s + 40 -1.108994 3 H s 147 1.092260 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.388496D+00 + MO Center= 1.0D-01, -1.3D+00, 6.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.432774 4 H s 32 3.396624 2 H s + 51 -2.057259 4 H s 31 -2.035160 2 H s + 53 -1.288391 4 H s 33 -1.275152 2 H s + 50 1.176938 4 H s 30 1.164122 2 H s + 98 1.010037 6 Li s 68 -0.660898 5 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.414793D+00 + MO Center= 9.4D-02, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.705605 2 H s 52 -3.661380 4 H s + 31 -2.069789 2 H s 51 2.046313 4 H s + 30 1.178278 2 H s 50 -1.165201 4 H s + 95 0.868576 6 Li px 97 -0.872033 6 Li pz + 33 -0.809978 2 H s 53 0.808149 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.216388D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554788 3 H s 148 0.555121 8 H s + 44 0.522019 3 H px 46 0.521412 3 H pz + 151 -0.520656 8 H px 153 -0.520133 8 H pz + 47 -0.388181 3 H px 49 -0.387751 3 H pz + 154 0.386989 8 H px 156 0.386584 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.540776D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596257 8 H px 153 -0.596591 8 H pz + 44 0.587135 3 H px 46 -0.587612 3 H pz + 127 -0.342703 7 Li s 69 0.335933 5 Li s + 154 -0.288978 8 H px 156 0.289095 8 H pz + 47 -0.285187 3 H px 49 0.285460 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564094D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.948885 6 Li s 45 -0.840835 3 H py + 152 -0.834704 8 H py 33 -0.625898 2 H s + 53 -0.627655 4 H s 94 0.454472 6 Li s + 48 0.418845 3 H py 155 0.416373 8 H py + 102 -0.368807 6 Li s 14 -0.319543 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.717287D+00 + MO Center= 1.0D-01, -1.3D+00, 8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.853499 2 H s 35 -0.849785 2 H py + 52 -0.853474 4 H s 55 0.848611 4 H py + 38 0.556477 2 H py 58 -0.555444 4 H py + 97 -0.288154 6 Li pz 68 0.285812 5 Li pz + 124 -0.284518 7 Li px 95 0.282579 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.743428D+00 + MO Center= 1.1D-01, -1.3D+00, 9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.860447 2 H py 55 -0.859602 4 H py + 32 0.811742 2 H s 52 0.804210 4 H s + 38 0.580442 2 H py 58 0.579585 4 H py + 94 -0.460684 6 Li s 33 0.454558 2 H s + 53 0.451834 4 H s 95 0.403746 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.826697D+00 + MO Center= 1.5D-01, -7.8D-01, 7.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.428615 1 Li s 54 -0.824380 4 H px + 36 -0.790028 2 H pz 10 -0.683529 1 Li s + 14 -0.655353 1 Li s 57 0.625540 4 H px + 52 -0.618159 4 H s 39 0.599355 2 H pz + 32 -0.578819 2 H s 7 0.527631 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829515D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646149 3 H px 46 -0.645958 3 H pz + 151 -0.636926 8 H px 153 0.636796 8 H pz + 47 -0.468442 3 H px 49 0.468296 3 H pz + 154 0.462874 8 H px 156 -0.462789 8 H pz + 131 0.164399 7 Li s 73 -0.160524 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.834929D+00 + MO Center= 5.3D-01, 3.2D+00, 5.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.854959 8 H py 45 0.848389 3 H py + 6 -0.680849 1 Li s 155 0.625703 8 H py + 48 -0.620984 3 H py 98 0.522476 6 Li s + 14 0.401258 1 Li s 54 0.303719 4 H px + 52 0.297366 4 H s 102 -0.293809 6 Li s + + Vector 149 Occ=0.000000D+00 E= 3.840659D+00 + MO Center= 5.1D-02, -1.4D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.061650 2 H s 52 -1.037650 4 H s + 36 0.919134 2 H pz 54 -0.884595 4 H px + 9 -0.861261 1 Li pz 7 0.821490 1 Li px + 39 -0.711346 2 H pz 57 0.684359 4 H px + 13 0.436535 1 Li pz 69 0.422811 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.988407D+00 + MO Center= 2.4D-01, -1.4D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.546435 6 Li s 65 -0.957254 5 Li s + 123 -0.887281 7 Li s 56 0.857354 4 H pz + 34 0.799608 2 H px 59 -0.784504 4 H pz + 37 -0.731942 2 H px 115 -0.722553 6 Li dyy + 14 0.602389 1 Li s 112 -0.548333 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.993082D+00 + MO Center= 2.5D-02, -1.4D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.180747 7 Li s 65 1.127337 5 Li s + 34 0.927906 2 H px 56 -0.876674 4 H pz + 37 -0.853585 2 H px 59 0.806044 4 H pz + 73 -0.481553 5 Li s 131 0.475048 7 Li s + 144 0.308106 7 Li dyy 86 -0.294576 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305681D+00 + MO Center= -2.8D-01, -9.2D-01, -2.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.844818 7 Li s 65 2.828842 5 Li s + 94 2.635570 6 Li s 6 -1.696677 1 Li s + 118 -0.890230 7 Li s 60 -0.884468 5 Li s + 89 -0.827772 6 Li s 144 -0.708380 7 Li dyy + 83 -0.703037 5 Li dxx 86 -0.703502 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338955D+00 + MO Center= -6.8D-01, -5.2D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.360422 5 Li s 123 -3.355110 7 Li s + 73 1.210673 5 Li s 131 -1.209193 7 Li s + 60 -1.144200 5 Li s 118 1.143041 7 Li s + 61 0.897590 5 Li s 119 -0.896877 7 Li s + 86 -0.864484 5 Li dyy 144 0.863411 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.388501D+00 + MO Center= -1.8D-01, -1.1D+00, -1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.261162 1 Li s 94 -1.869259 6 Li s + 65 1.779583 5 Li s 123 1.763696 7 Li s + 102 -1.069317 6 Li s 14 0.966297 1 Li s + 89 0.928098 6 Li s 90 -0.846158 6 Li s + 1 -0.815438 1 Li s 60 -0.727856 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.420144D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.694724 1 Li s 94 2.536639 6 Li s + 1 -1.242260 1 Li s 14 1.181103 1 Li s + 2 0.971165 1 Li s 89 -0.975482 6 Li s + 27 -0.960562 1 Li dyy 24 -0.953563 1 Li dxx + 29 -0.952801 1 Li dzz 18 -0.848072 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.010712D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.601998 3 H s 148 -1.602042 8 H s + 102 -1.242619 6 Li s 47 0.931253 3 H px + 49 0.930237 3 H pz 154 0.931484 8 H px + 156 0.930459 8 H pz 44 -0.819310 3 H px + 46 -0.818412 3 H pz 151 -0.819730 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.780369D+00 + MO Center= -2.8D+00, -5.1D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586841 7 Li s 119 0.437390 7 Li s + 123 0.073258 7 Li s 131 -0.046315 7 Li s + 73 0.035657 5 Li s 141 -0.034710 7 Li dxx + 146 -0.033540 7 Li dzz 144 -0.032086 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.780168D+00 + MO Center= 1.4D+00, -5.0D-01, -2.8D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586839 5 Li s 61 0.437388 5 Li s + 65 0.073242 5 Li s 73 -0.046522 5 Li s + 131 0.035994 7 Li s 88 -0.034778 5 Li dzz + 83 -0.033480 5 Li dxx 86 -0.032116 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.773009D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587266 6 Li s 90 0.435298 6 Li s + 94 0.082609 6 Li s 112 -0.041060 6 Li dxx + 117 -0.041012 6 Li dzz 115 -0.035695 6 Li dyy + 102 -0.029712 6 Li s 73 0.025260 5 Li s + 131 0.025219 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.749959D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587216 1 Li s 2 0.433512 1 Li s + 6 0.096451 1 Li s 14 -0.060825 1 Li s + 24 -0.046801 1 Li dxx 29 -0.046896 1 Li dzz + 27 -0.041140 1 Li dyy 10 0.040208 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.501670D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246935 3 H s 148 0.246471 8 H s + 42 0.189900 3 H s 149 0.189997 8 H s + 40 0.181641 3 H s 147 0.181597 8 H s + 14 -0.096113 1 Li s 98 0.036903 6 Li s + 131 0.036200 7 Li s 73 0.035592 5 Li s + + Vector 6 Occ=1.000000D+00 E=-2.906548D-01 + MO Center= 5.4D-02, -1.3D+00, 6.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.301358 2 H s 52 0.297745 4 H s + 6 0.178671 1 Li s 94 0.178638 6 Li s + 31 0.169772 2 H s 51 0.167925 4 H s + 30 0.116282 2 H s 50 0.115060 4 H s + 123 0.108455 7 Li s 65 0.107254 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.624565D-01 + MO Center= 7.5D-02, -1.3D+00, 4.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.333723 4 H s 32 0.331136 2 H s + 51 -0.189990 4 H s 31 0.188430 2 H s + 65 -0.151425 5 Li s 123 0.150280 7 Li s + 50 -0.125920 4 H s 30 0.124841 2 H s + 61 0.061131 5 Li s 119 -0.060679 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593954D-01 + MO Center= -1.1D+00, -1.5D-01, -9.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.442921 7 Li s 123 0.433904 7 Li s + 69 0.425169 5 Li s 65 0.415512 5 Li s + 102 -0.280548 6 Li s 14 0.241658 1 Li s + 98 -0.193301 6 Li s 124 -0.177013 7 Li px + 33 -0.169916 2 H s 68 -0.169167 5 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.556563D-01 + MO Center= -8.1D-01, -7.6D-02, -1.0D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.566968 5 Li s 131 -0.566284 7 Li s + 65 0.434671 5 Li s 69 0.421471 5 Li s + 123 -0.417596 7 Li s 127 -0.404547 7 Li s + 53 -0.226001 4 H s 33 0.219487 2 H s + 68 -0.201719 5 Li pz 124 0.193985 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.465196D-01 + MO Center= 1.9D+00, -1.5D+00, 1.8D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.728733 6 Li s 102 0.365609 6 Li s + 94 0.301594 6 Li s 10 -0.176081 1 Li s + 6 -0.169444 1 Li s 33 -0.160484 2 H s + 53 -0.159517 4 H s 95 0.154839 6 Li px + 97 0.153209 6 Li pz 14 -0.138114 1 Li s + + Vector 11 Occ=0.000000D+00 E=-1.292915D-01 + MO Center= -7.1D-01, -2.3D+00, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.224158 1 Li s 10 0.693624 1 Li s + 102 -0.405512 6 Li s 73 -0.368882 5 Li s + 131 -0.364727 7 Li s 53 -0.288625 4 H s + 33 -0.287110 2 H s 6 0.197165 1 Li s + 98 0.196465 6 Li s 100 -0.160716 6 Li py + + Vector 12 Occ=0.000000D+00 E=-1.170392D-01 + MO Center= -5.4D-01, -7.1D-01, -5.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.240390 7 Li pz 70 0.238960 5 Li px + 100 -0.209628 6 Li py 6 -0.169255 1 Li s + 129 -0.166946 7 Li py 71 -0.164116 5 Li py + 99 -0.160709 6 Li px 101 -0.158119 6 Li pz + 126 0.146818 7 Li pz 10 -0.144391 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.081267D-01 + MO Center= -7.3D-02, -5.8D-01, -7.3D-02, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.443863 5 Li s 131 -1.443110 7 Li s + 33 0.639343 2 H s 53 -0.636985 4 H s + 17 0.532713 1 Li pz 15 -0.524920 1 Li px + 101 -0.350468 6 Li pz 99 0.344135 6 Li px + 128 -0.280529 7 Li px 72 0.275294 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.010969D-01 + MO Center= -2.6D-01, -1.3D+00, -2.5D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.453298 7 Li py 71 0.450120 5 Li py + 101 0.299650 6 Li pz 99 -0.295995 6 Li px + 53 0.276612 4 H s 33 -0.274264 2 H s + 73 -0.220109 5 Li s 131 0.217440 7 Li s + 70 -0.201586 5 Li px 130 0.200323 7 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.617438D-02 + MO Center= 6.1D-01, -5.0D-01, 5.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.292229 6 Li s 14 -1.638401 1 Li s + 43 -0.820685 3 H s 100 0.774378 6 Li py + 150 0.725174 8 H s 103 -0.367077 6 Li px + 105 -0.359846 6 Li pz 104 0.333221 6 Li py + 12 -0.289018 1 Li py 15 -0.287676 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.766778D-02 + MO Center= -8.5D-02, -5.3D-01, -9.6D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.764379 6 Li s 14 -1.310021 1 Li s + 53 -0.777903 4 H s 33 -0.773492 2 H s + 12 -0.527420 1 Li py 72 0.493194 5 Li pz + 128 0.491527 7 Li px 69 0.463649 5 Li s + 127 0.455873 7 Li s 103 -0.416800 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.478660D-02 + MO Center= 4.6D-01, -1.1D+00, 4.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.305986 7 Li s 73 -1.289590 5 Li s + 33 -1.178860 2 H s 53 1.182917 4 H s + 101 0.874659 6 Li pz 99 -0.862080 6 Li px + 130 -0.492309 7 Li pz 70 0.486444 5 Li px + 134 -0.390420 7 Li pz 74 0.381746 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.361689D-02 + MO Center= 3.0D-01, -6.8D-01, 2.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.776731 6 Li s 73 -2.208067 5 Li s + 131 -2.212832 7 Li s 150 1.179258 8 H s + 43 -1.042547 3 H s 127 -0.894747 7 Li s + 69 -0.885265 5 Li s 10 0.750933 1 Li s + 104 0.688273 6 Li py 98 0.664488 6 Li s + + Vector 19 Occ=0.000000D+00 E=-6.841432D-02 + MO Center= 1.2D+00, 9.4D-01, 1.2D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.003139 1 Li s 102 -6.288009 6 Li s + 131 -2.399815 7 Li s 73 -2.373223 5 Li s + 103 0.917824 6 Li px 105 0.911815 6 Li pz + 10 0.898850 1 Li s 150 -0.867308 8 H s + 15 0.799475 1 Li px 17 0.788744 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.544358D-02 + MO Center= -2.6D-01, 1.2D+00, -2.6D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.329538 6 Li s 73 -5.319809 5 Li s + 131 -5.304590 7 Li s 14 2.106591 1 Li s + 98 1.739267 6 Li s 43 -1.643409 3 H s + 150 1.226389 8 H s 103 -1.140860 6 Li px + 105 -1.135143 6 Li pz 76 -1.107445 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.351343D-02 + MO Center= -7.0D-01, -2.9D+00, -7.0D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.627995 1 Li s 102 -2.679014 6 Li s + 33 -1.265182 2 H s 53 -1.264220 4 H s + 15 1.232383 1 Li px 17 1.204253 1 Li pz + 10 -1.133089 1 Li s 98 0.771344 6 Li s + 11 0.569927 1 Li px 13 0.556538 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-5.991069D-02 + MO Center= 4.6D-01, 1.8D-01, 4.9D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.600840 7 Li s 73 3.494768 5 Li s + 103 -1.421635 6 Li px 105 1.403934 6 Li pz + 132 -1.349930 7 Li px 76 1.325024 5 Li pz + 99 -1.049735 6 Li px 101 1.054803 6 Li pz + 128 -0.778272 7 Li px 72 0.764757 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.255495D-02 + MO Center= -8.7D-01, -4.1D-01, -8.1D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.423472 1 Li s 73 -2.455207 5 Li s + 131 -2.442068 7 Li s 10 1.724021 1 Li s + 74 1.044464 5 Li px 134 1.048826 7 Li pz + 102 -0.793342 6 Li s 16 0.717519 1 Li py + 127 -0.717950 7 Li s 69 -0.713061 5 Li s + + Vector 24 Occ=0.000000D+00 E=-5.194113D-02 + MO Center= 2.2D+00, -1.0D+00, 2.2D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.580533 1 Li s 102 -12.898793 6 Li s + 98 -3.177615 6 Li s 10 3.157453 1 Li s + 103 2.798088 6 Li px 105 2.758665 6 Li pz + 15 2.138670 1 Li px 17 2.092813 1 Li pz + 150 -1.502099 8 H s 43 1.446954 3 H s + + Vector 25 Occ=0.000000D+00 E=-4.961878D-02 + MO Center= -1.7D+00, 4.9D-01, -1.7D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -1.056054 7 Li px 76 1.050501 5 Li pz + 72 0.836056 5 Li pz 128 -0.836066 7 Li px + 69 0.813568 5 Li s 127 -0.814154 7 Li s + 131 -0.759380 7 Li s 73 0.715359 5 Li s + 103 -0.610111 6 Li px 17 -0.601523 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-4.649960D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.087327 1 Li s 102 -7.441302 6 Li s + 10 3.081137 1 Li s 73 -2.402702 5 Li s + 131 -2.330676 7 Li s 15 1.841390 1 Li px + 17 1.771169 1 Li pz 16 1.364935 1 Li py + 11 0.985543 1 Li px 74 0.986529 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.515490D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.110041 1 Li pz 15 2.057815 1 Li px + 73 -1.949257 5 Li s 131 1.954191 7 Li s + 105 0.961279 6 Li pz 103 -0.947321 6 Li px + 133 0.444642 7 Li py 75 -0.433369 5 Li py + 69 0.326243 5 Li s 127 -0.316794 7 Li s + + Vector 28 Occ=0.000000D+00 E=-4.204027D-02 + MO Center= 6.9D-01, -1.6D+00, 6.2D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.523708 1 Li pz 15 2.414537 1 Li px + 103 -1.598163 6 Li px 105 1.545895 6 Li pz + 133 -1.068237 7 Li py 75 1.055100 5 Li py + 132 -1.045549 7 Li px 76 1.038402 5 Li pz + 127 0.408517 7 Li s 69 -0.398957 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.832830D-02 + MO Center= 7.6D-02, -1.2D+00, 5.3D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.366997 1 Li s 73 -9.709321 5 Li s + 131 -9.665010 7 Li s 16 4.391382 1 Li py + 102 -2.485284 6 Li s 76 -1.746176 5 Li pz + 104 1.736155 6 Li py 15 1.717663 1 Li px + 17 1.712658 1 Li pz 132 -1.702736 7 Li px + + Vector 30 Occ=0.000000D+00 E=-3.731071D-02 + MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.297971 1 Li s 73 -10.013454 5 Li s + 131 -9.871352 7 Li s 102 8.940126 6 Li s + 16 3.557139 1 Li py 76 -2.370341 5 Li pz + 132 -2.347068 7 Li px 103 -1.469138 6 Li px + 105 -1.441877 6 Li pz 98 1.391250 6 Li s + + Vector 31 Occ=0.000000D+00 E=-3.035449D-02 + MO Center= 9.5D-02, -1.3D+00, 9.3D-02, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.339981 1 Li s 73 -17.941768 5 Li s + 131 -17.420587 7 Li s 76 -4.857103 5 Li pz + 132 -4.780439 7 Li px 15 4.393687 1 Li px + 17 4.121097 1 Li pz 104 2.820806 6 Li py + 10 2.605059 1 Li s 134 1.819079 7 Li pz + + Vector 32 Occ=0.000000D+00 E=-2.880096D-02 + MO Center= -3.6D-01, -2.4D+00, -3.7D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 48.931973 5 Li s 131 -49.056841 7 Li s + 17 19.365878 1 Li pz 15 -19.061960 1 Li px + 134 6.996474 7 Li pz 74 -6.890241 5 Li px + 75 -5.705061 5 Li py 133 5.666687 7 Li py + 76 5.344154 5 Li pz 132 -5.318504 7 Li px + + Vector 33 Occ=0.000000D+00 E=-2.669692D-02 + MO Center= -1.0D+00, -1.0D+00, -9.7D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 52.913202 1 Li s 131 -24.015307 7 Li s + 73 -23.729671 5 Li s 134 5.587881 7 Li pz + 74 5.451598 5 Li px 16 4.839998 1 Li py + 102 -4.267176 6 Li s 76 -2.903789 5 Li pz + 132 -2.849977 7 Li px 75 2.112651 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.570464D-02 + MO Center= 3.4D-01, -6.2D-01, 2.9D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.736840 5 Li s 131 -8.335681 7 Li s + 15 -5.514447 1 Li px 17 5.537504 1 Li pz + 74 -4.241128 5 Li px 134 4.169133 7 Li pz + 105 -3.914993 6 Li pz 103 3.802503 6 Li px + 69 1.199425 5 Li s 127 -1.158327 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.335329D-02 + MO Center= 8.9D-01, -9.6D-01, 8.8D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 46.508505 6 Li s 14 -41.058970 1 Li s + 103 -8.473442 6 Li px 105 -8.300803 6 Li pz + 17 -7.366751 1 Li pz 15 -7.298548 1 Li px + 73 -2.867674 5 Li s 131 -2.577938 7 Li s + 10 -2.179057 1 Li s 150 -1.769693 8 H s + + Vector 36 Occ=0.000000D+00 E=-2.189788D-02 + MO Center= -1.7D+00, 3.5D-02, -1.6D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.642756 5 Li s 131 -16.231040 7 Li s + 76 5.147776 5 Li pz 132 -5.073270 7 Li px + 105 3.206463 6 Li pz 103 -3.062201 6 Li px + 33 -2.709059 2 H s 53 2.681050 4 H s + 11 -1.976462 1 Li px 13 1.972634 1 Li pz + + Vector 37 Occ=0.000000D+00 E=-2.175477D-02 + MO Center= 2.1D-01, -6.4D-01, 2.0D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.289227 6 Li s 10 8.427778 1 Li s + 73 -5.963126 5 Li s 131 -5.845914 7 Li s + 14 -4.448934 1 Li s 127 -4.133051 7 Li s + 69 -4.102629 5 Li s 103 -3.252159 6 Li px + 105 -3.206405 6 Li pz 12 2.178383 1 Li py + + Vector 38 Occ=0.000000D+00 E=-1.860305D-02 + MO Center= -5.9D-01, -8.3D-01, -6.1D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.819124 1 Li s 102 -18.190055 6 Li s + 131 -9.033467 7 Li s 73 -8.464501 5 Li s + 98 -7.580496 6 Li s 17 4.573811 1 Li pz + 15 4.451422 1 Li px 33 3.858042 2 H s + 53 3.860256 4 H s 16 3.833803 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.459142D-02 + MO Center= -5.3D-01, 7.9D-01, -2.7D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.612375 5 Li s 131 -19.814971 7 Li s + 15 -9.902838 1 Li px 17 9.774787 1 Li pz + 127 6.449760 7 Li s 69 -6.080579 5 Li s + 11 4.908057 1 Li px 102 -4.900294 6 Li s + 74 -4.298069 5 Li px 134 4.069197 7 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.443428D-02 + MO Center= -1.2D+00, -1.1D-01, -1.4D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.866970 6 Li s 131 -14.733352 7 Li s + 10 -7.547130 1 Li s 98 4.579122 6 Li s + 13 -3.873388 1 Li pz 105 -3.234119 6 Li pz + 103 -3.182502 6 Li px 132 -3.118239 7 Li px + 73 -3.073710 5 Li s 17 3.034048 1 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.176606D-02 + MO Center= 1.8D-01, 1.2D+00, 1.9D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.684211 1 Li s 73 -19.946809 5 Li s + 131 -19.704597 7 Li s 16 6.308261 1 Li py + 74 4.551826 5 Li px 134 4.559730 7 Li pz + 98 -3.800313 6 Li s 76 -3.212229 5 Li pz + 132 -3.129254 7 Li px 10 2.479637 1 Li s + + Vector 42 Occ=0.000000D+00 E= 3.287235D-05 + MO Center= 1.2D-01, -2.0D+00, 1.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.346061 6 Li s 73 -5.631211 5 Li s + 131 -5.219771 7 Li s 69 -4.681254 5 Li s + 98 -4.684678 6 Li s 127 -4.682906 7 Li s + 10 4.051045 1 Li s 33 3.072147 2 H s + 53 3.020077 4 H s 103 -2.706416 6 Li px + + Vector 43 Occ=0.000000D+00 E= 1.664075D-03 + MO Center= -1.3D-01, 5.1D-01, -1.2D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.388663 1 Li s 131 -7.577794 7 Li s + 73 -7.478549 5 Li s 102 -4.374420 6 Li s + 127 1.953602 7 Li s 69 1.941055 5 Li s + 134 1.491948 7 Li pz 98 1.458263 6 Li s + 74 1.449217 5 Li px 76 -1.368401 5 Li pz + + Vector 44 Occ=0.000000D+00 E= 5.180457D-03 + MO Center= -3.1D-01, -2.5D+00, -3.3D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.985416 5 Li s 131 -26.977815 7 Li s + 17 12.537641 1 Li pz 15 -12.342487 1 Li px + 33 -4.204646 2 H s 53 4.199077 4 H s + 134 3.717805 7 Li pz 74 -3.671297 5 Li px + 75 -3.220944 5 Li py 133 3.182962 7 Li py + + Vector 45 Occ=0.000000D+00 E= 7.555351D-03 + MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.984796 5 Li s 131 -8.942711 7 Li s + 33 -3.230812 2 H s 53 3.204133 4 H s + 17 1.883536 1 Li pz 15 -1.866068 1 Li px + 75 -1.580512 5 Li py 105 1.575841 6 Li pz + 133 1.567712 7 Li py 103 -1.544069 6 Li px + + Vector 46 Occ=0.000000D+00 E= 8.163322D-03 + MO Center= -7.1D-01, -3.4D-01, -7.1D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.602298 1 Li s 102 -10.416087 6 Li s + 73 -5.888858 5 Li s 131 -5.894332 7 Li s + 15 3.181978 1 Li px 17 3.159521 1 Li pz + 10 -2.467419 1 Li s 76 -1.825280 5 Li pz + 132 -1.800078 7 Li px 103 1.693270 6 Li px + + Vector 47 Occ=0.000000D+00 E= 1.574626D-02 + MO Center= -5.9D-01, -3.1D-01, -5.8D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.552720 5 Li s 131 -17.435029 7 Li s + 17 4.757961 1 Li pz 15 -4.732721 1 Li px + 33 -4.331671 2 H s 53 4.294864 4 H s + 76 2.880383 5 Li pz 132 -2.838385 7 Li px + 127 2.731188 7 Li s 134 2.744169 7 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.781493D-02 + MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.327208 6 Li s 131 -18.072103 7 Li s + 73 -17.978641 5 Li s 14 12.362441 1 Li s + 98 -8.401002 6 Li s 76 -4.227540 5 Li pz + 132 -4.225543 7 Li px 103 -3.630463 6 Li px + 105 -3.544469 6 Li pz 16 3.226238 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.386386D-02 + MO Center= -9.8D-01, -1.1D+00, -9.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.803159 1 Li s 102 -23.410472 6 Li s + 15 5.128514 1 Li px 17 5.048974 1 Li pz + 10 -4.223998 1 Li s 103 4.122616 6 Li px + 105 4.067734 6 Li pz 98 3.877887 6 Li s + 73 -2.711615 5 Li s 131 -2.698765 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.952035D-02 + MO Center= -7.5D-01, -5.6D-01, -7.1D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.387473 7 Li s 73 18.145305 5 Li s + 17 8.131191 1 Li pz 15 -7.941819 1 Li px + 134 3.919130 7 Li pz 74 -3.837237 5 Li px + 33 3.634787 2 H s 53 -3.572212 4 H s + 13 -1.839570 1 Li pz 75 -1.840262 5 Li py + + Vector 51 Occ=0.000000D+00 E= 3.066150D-02 + MO Center= 4.9D-02, -1.2D+00, 5.7D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -34.258514 7 Li s 73 33.466000 5 Li s + 17 11.085932 1 Li pz 15 -10.786009 1 Li px + 132 -4.967884 7 Li px 76 4.940638 5 Li pz + 69 -4.788062 5 Li s 127 4.478070 7 Li s + 134 3.954270 7 Li pz 74 -3.697513 5 Li px + + Vector 52 Occ=0.000000D+00 E= 3.109813D-02 + MO Center= 1.7D-01, -5.6D-01, 1.3D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.219604 1 Li s 73 -8.036318 5 Li s + 98 6.330252 6 Li s 131 -4.047176 7 Li s + 127 -2.776528 7 Li s 100 2.327732 6 Li py + 69 -2.313351 5 Li s 99 -1.980432 6 Li px + 16 1.928455 1 Li py 101 -1.800673 6 Li pz + + Vector 53 Occ=0.000000D+00 E= 3.386241D-02 + MO Center= -5.3D-01, -1.9D+00, -5.6D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.024620 1 Li s 73 -16.390271 5 Li s + 131 -15.957705 7 Li s 102 -15.024222 6 Li s + 53 5.219997 4 H s 33 5.146041 2 H s + 15 3.671163 1 Li px 17 3.474022 1 Li pz + 16 3.321137 1 Li py 74 3.113690 5 Li px + + Vector 54 Occ=0.000000D+00 E= 4.818942D-02 + MO Center= -5.8D-01, -1.7D+00, -5.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.977390 1 Li s 73 -13.796672 5 Li s + 131 -13.791008 7 Li s 10 -11.894092 1 Li s + 102 -6.516616 6 Li s 33 -5.350282 2 H s + 53 -5.344974 4 H s 69 5.084984 5 Li s + 127 5.085372 7 Li s 98 4.673251 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.886189D-02 + MO Center= -9.6D-01, -9.8D-01, -9.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.991896 1 Li s 73 -8.403614 5 Li s + 131 -8.410006 7 Li s 98 -6.008106 6 Li s + 10 -3.515917 1 Li s 102 3.472238 6 Li s + 16 3.183210 1 Li py 53 2.950688 4 H s + 33 2.933166 2 H s 12 -2.414116 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.663609D-02 + MO Center= 4.3D-02, -6.5D-01, 2.8D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.904146 5 Li s 131 -7.840283 7 Li s + 53 5.141525 4 H s 33 -5.062954 2 H s + 69 -4.474672 5 Li s 127 4.433711 7 Li s + 15 -1.917149 1 Li px 17 1.920512 1 Li pz + 76 1.811094 5 Li pz 132 -1.781011 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.534576D-02 + MO Center= -6.2D-01, -1.0D+00, -6.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.797731 2 H s 53 7.738898 4 H s + 10 -6.867309 1 Li s 11 -2.136549 1 Li px + 13 -2.109568 1 Li pz 94 -1.482258 6 Li s + 127 -1.279267 7 Li s 98 -1.246995 6 Li s + 69 -1.239080 5 Li s 12 -1.223183 1 Li py + + Vector 58 Occ=0.000000D+00 E= 7.955898D-02 + MO Center= 5.0D-01, 3.3D+00, 5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 20.186560 6 Li s 14 -12.781868 1 Li s + 150 -5.212767 8 H s 43 5.101667 3 H s + 73 -3.700941 5 Li s 131 -3.478567 7 Li s + 103 -3.237663 6 Li px 105 -3.198367 6 Li pz + 10 -2.653725 1 Li s 149 2.648544 8 H s + + Vector 59 Occ=0.000000D+00 E= 8.406010D-02 + MO Center= -6.2D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -5.969965 7 Li s 69 5.927798 5 Li s + 73 -5.786684 5 Li s 131 5.687426 7 Li s + 13 4.190964 1 Li pz 11 -4.097212 1 Li px + 15 2.953097 1 Li px 17 -2.961623 1 Li pz + 130 2.121093 7 Li pz 70 -2.081112 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.920078D-02 + MO Center= 3.3D-02, -8.7D-01, -8.3D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.266467 1 Li s 98 -6.071950 6 Li s + 131 -4.767768 7 Li s 73 -4.604139 5 Li s + 10 4.294560 1 Li s 53 3.924421 4 H s + 33 3.860895 2 H s 69 -3.272156 5 Li s + 127 -3.125496 7 Li s 99 1.715836 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.122430D-01 + MO Center= -6.1D-01, -6.8D-01, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.514381 2 H s 53 -2.465086 4 H s + 13 -0.984490 1 Li pz 11 0.954249 1 Li px + 52 0.868375 4 H s 32 -0.853291 2 H s + 131 -0.570502 7 Li s 83 0.562921 5 Li dxx + 146 -0.561010 7 Li dzz 73 0.533152 5 Li s + + Vector 62 Occ=0.000000D+00 E= 1.224431D-01 + MO Center= -1.7D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.963990 1 Li s 53 -2.728746 4 H s + 33 -2.478024 2 H s 98 -1.364819 6 Li s + 14 1.250580 1 Li s 94 1.217129 6 Li s + 11 1.023452 1 Li px 131 -0.901685 7 Li s + 13 0.863878 1 Li pz 99 0.863117 6 Li px + + Vector 63 Occ=0.000000D+00 E= 1.258141D-01 + MO Center= -2.3D-01, -9.1D-01, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.933633 2 H s 53 -3.717820 4 H s + 13 -2.071110 1 Li pz 11 1.969430 1 Li px + 73 1.446254 5 Li s 131 -1.421401 7 Li s + 69 -1.323144 5 Li s 127 1.274197 7 Li s + 17 1.106524 1 Li pz 15 -1.067362 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.376559D-01 + MO Center= -5.0D-01, -9.5D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.209626 1 Li s 98 -2.574292 6 Li s + 53 2.218375 4 H s 33 2.194839 2 H s + 69 -2.067722 5 Li s 127 -2.058058 7 Li s + 14 1.327567 1 Li s 99 0.892498 6 Li px + 101 0.884131 6 Li pz 6 -0.872768 1 Li s + + Vector 65 Occ=0.000000D+00 E= 1.447815D-01 + MO Center= -6.2D-01, -8.0D-01, -6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.840451 5 Li s 33 3.785776 2 H s + 131 3.804547 7 Li s 53 -3.778135 4 H s + 69 1.705489 5 Li s 127 -1.686902 7 Li s + 17 -1.637369 1 Li pz 15 1.615198 1 Li px + 85 0.853183 5 Li dxz 143 -0.840798 7 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.578820D-01 + MO Center= -5.2D-01, -7.6D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.459355 1 Li s 98 -3.970978 6 Li s + 33 3.561344 2 H s 53 3.512177 4 H s + 69 -1.968396 5 Li s 127 -1.976266 7 Li s + 102 1.408333 6 Li s 12 1.166589 1 Li py + 6 -1.150666 1 Li s 84 1.145715 5 Li dxy + + Vector 67 Occ=0.000000D+00 E= 1.732002D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.125264 2 H s 53 -1.120109 4 H s + 32 1.033053 2 H s 52 -1.024467 4 H s + 87 -0.988834 5 Li dyz 142 0.993497 7 Li dxy + 116 -0.940304 6 Li dyz 113 0.922514 6 Li dxy + 73 -0.832166 5 Li s 131 0.807737 7 Li s + + Vector 68 Occ=0.000000D+00 E= 1.881751D-01 + MO Center= -2.3D-01, -7.2D-01, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.496536 6 Li s 14 -2.752839 1 Li s + 10 2.402717 1 Li s 98 -1.817415 6 Li s + 87 -1.005617 5 Li dyz 142 -1.007999 7 Li dxy + 73 -0.884265 5 Li s 131 -0.869456 7 Li s + 103 -0.786191 6 Li px 105 -0.775860 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.078128D-01 + MO Center= 4.5D-02, -1.3D+00, 4.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.205097 1 Li s 33 3.555295 2 H s + 53 3.522406 4 H s 69 -3.335557 5 Li s + 127 -3.345326 7 Li s 10 3.260009 1 Li s + 73 -1.812215 5 Li s 131 -1.771430 7 Li s + 114 1.520134 6 Li dxz 98 -1.392793 6 Li s + + Vector 70 Occ=0.000000D+00 E= 2.214265D-01 + MO Center= -4.1D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.164856 5 Li s 33 3.818139 2 H s + 131 3.499718 7 Li s 53 -3.206166 4 H s + 15 2.142798 1 Li px 17 -2.056115 1 Li pz + 9 -1.321267 1 Li pz 7 1.264223 1 Li px + 84 -1.056733 5 Li dxy 145 1.043140 7 Li dyz + + Vector 71 Occ=0.000000D+00 E= 2.215047D-01 + MO Center= 2.7D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.888755 6 Li s 14 5.590336 1 Li s + 131 -3.671641 7 Li s 53 3.172067 4 H s + 73 -2.958219 5 Li s 33 2.552502 2 H s + 69 1.537385 5 Li s 10 -1.521480 1 Li s + 101 1.513778 6 Li pz 127 1.446539 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.376413D-01 + MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -6.420681 6 Li s 33 6.130927 2 H s + 53 6.104078 4 H s 14 4.281489 1 Li s + 6 -1.802589 1 Li s 99 1.499391 6 Li px + 101 1.493663 6 Li pz 131 -1.415312 7 Li s + 32 1.381871 2 H s 73 -1.377619 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.464224D-01 + MO Center= -2.2D-02, -1.2D+00, -2.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.829720 4 H s 33 3.758199 2 H s + 131 3.261078 7 Li s 73 -3.230143 5 Li s + 69 2.937775 5 Li s 127 -2.919452 7 Li s + 32 2.446715 2 H s 52 -2.458453 4 H s + 65 1.400992 5 Li s 123 -1.389560 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.613833D-01 + MO Center= -9.6D-01, -1.2D+00, -9.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.539725 4 H s 32 -1.390298 2 H s + 29 1.369885 1 Li dzz 24 -1.353505 1 Li dxx + 127 -0.844761 7 Li s 69 0.764351 5 Li s + 146 0.626159 7 Li dzz 83 -0.611409 5 Li dxx + 128 -0.585773 7 Li px 72 0.577659 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.708274D-01 + MO Center= 1.8D-01, -9.8D-01, 1.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.962177 2 H s 53 4.916521 4 H s + 94 -4.819910 6 Li s 32 4.503103 2 H s + 52 4.393808 4 H s 14 3.892392 1 Li s + 102 3.712346 6 Li s 73 -3.346031 5 Li s + 123 -3.267358 7 Li s 131 -3.248513 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.755140D-01 + MO Center= -5.9D-01, -9.7D-01, -5.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.177330 1 Li s 102 -4.678740 6 Li s + 131 -2.731179 7 Li s 73 -2.704167 5 Li s + 33 -1.617000 2 H s 53 -1.573753 4 H s + 98 1.423791 6 Li s 25 1.175775 1 Li dxy + 28 1.170920 1 Li dyz 52 1.150080 4 H s + + Vector 77 Occ=0.000000D+00 E= 2.924891D-01 + MO Center= -3.2D-01, -1.1D+00, -3.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.133567 5 Li s 131 -10.071608 7 Li s + 33 -5.463381 2 H s 53 5.489731 4 H s + 32 -4.859056 2 H s 52 4.866730 4 H s + 65 -3.419866 5 Li s 123 3.373724 7 Li s + 68 -3.295181 5 Li pz 124 3.245260 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.007458D-01 + MO Center= -1.2D-01, -1.1D+00, -1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.681760 1 Li s 102 -9.571928 6 Li s + 10 -6.911592 1 Li s 6 -4.094835 1 Li s + 7 -3.562300 1 Li px 9 -3.544284 1 Li pz + 131 -3.552031 7 Li s 73 -3.333185 5 Li s + 94 3.190511 6 Li s 98 2.944716 6 Li s + + Vector 79 Occ=0.000000D+00 E= 3.258555D-01 + MO Center= -2.6D-01, -5.8D-01, -2.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.369349 6 Li s 131 -3.982268 7 Li s + 73 -3.956746 5 Li s 26 2.854058 1 Li dxz + 94 -2.844385 6 Li s 65 2.533136 5 Li s + 123 2.531994 7 Li s 95 2.228001 6 Li px + 97 2.192779 6 Li pz 98 -2.182408 6 Li s + + Vector 80 Occ=0.000000D+00 E= 3.499487D-01 + MO Center= -4.1D-01, -7.1D-01, -5.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.297774 5 Li s 131 -10.588695 7 Li s + 17 3.719786 1 Li pz 15 -3.670783 1 Li px + 33 3.523924 2 H s 53 -3.351488 4 H s + 32 3.013415 2 H s 7 2.913146 1 Li px + 52 -2.822521 4 H s 9 -2.806351 1 Li pz + + Vector 81 Occ=0.000000D+00 E= 3.506432D-01 + MO Center= 6.5D-02, 2.2D+00, 1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.428042 1 Li s 131 -5.024904 7 Li s + 73 -3.063647 5 Li s 6 -2.237543 1 Li s + 102 -1.955483 6 Li s 127 1.536045 7 Li s + 42 -1.445783 3 H s 149 -1.416495 8 H s + 53 -1.397348 4 H s 10 -1.354954 1 Li s + + Vector 82 Occ=0.000000D+00 E= 3.619549D-01 + MO Center= -8.4D-01, -8.7D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.855314 5 Li s 131 -3.337765 7 Li s + 33 2.227811 2 H s 53 -1.918487 4 H s + 127 -1.415691 7 Li s 28 1.147461 1 Li dyz + 32 1.131257 2 H s 69 1.127002 5 Li s + 25 -1.072873 1 Li dxy 95 0.983359 6 Li px + + Vector 83 Occ=0.000000D+00 E= 3.633047D-01 + MO Center= -8.1D-01, -2.6D-01, -6.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.789612 5 Li s 131 -1.621189 7 Li s + 125 -0.846246 7 Li py 67 0.814124 5 Li py + 121 0.768514 7 Li py 15 -0.733917 1 Li px + 17 0.737354 1 Li pz 126 0.723488 7 Li pz + 63 -0.717698 5 Li py 65 -0.705896 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.633423D-01 + MO Center= 1.7D-01, -4.8D-01, -4.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.569045 1 Li s 10 -3.552360 1 Li s + 131 -2.728518 7 Li s 6 -2.452887 1 Li s + 73 -1.857737 5 Li s 69 1.367699 5 Li s + 53 -1.341360 4 H s 27 1.175081 1 Li dyy + 127 1.098569 7 Li s 26 0.864709 1 Li dxz + + Vector 85 Occ=0.000000D+00 E= 3.702239D-01 + MO Center= -5.3D-01, -7.4D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.119623 1 Li s 73 -4.489509 5 Li s + 131 -4.482000 7 Li s 102 -3.886898 6 Li s + 53 -2.394882 4 H s 33 -2.377685 2 H s + 6 -1.622720 1 Li s 16 1.225618 1 Li py + 117 1.191822 6 Li dzz 112 1.183381 6 Li dxx + + Vector 86 Occ=0.000000D+00 E= 3.775385D-01 + MO Center= -3.7D-01, -1.0D+00, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.089889 1 Li s 33 2.965169 2 H s + 53 2.955052 4 H s 98 -2.811505 6 Li s + 10 2.122763 1 Li s 6 1.478299 1 Li s + 73 -1.450221 5 Li s 131 -1.452461 7 Li s + 52 1.361361 4 H s 32 1.347867 2 H s + + Vector 87 Occ=0.000000D+00 E= 3.868140D-01 + MO Center= 1.2D-01, -1.0D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.215725 2 H s 53 -2.190244 4 H s + 9 1.065019 1 Li pz 7 -1.036938 1 Li px + 13 -0.913680 1 Li pz 11 0.890560 1 Li px + 126 0.794785 7 Li pz 66 -0.774622 5 Li px + 88 0.683825 5 Li dzz 141 -0.681195 7 Li dxx + + Vector 88 Occ=0.000000D+00 E= 3.893657D-01 + MO Center= -2.0D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.003288 1 Li s 73 -3.372590 5 Li s + 131 -3.347962 7 Li s 102 3.125494 6 Li s + 94 -2.434810 6 Li s 98 -1.950047 6 Li s + 115 1.682193 6 Li dyy 112 1.673396 6 Li dxx + 117 1.671107 6 Li dzz 7 -1.308115 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.963991D-01 + MO Center= 5.0D-01, -7.4D-01, 4.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.948143 1 Li s 102 -2.102215 6 Li s + 94 -1.562363 6 Li s 96 1.376454 6 Li py + 65 -1.059886 5 Li s 123 -1.030564 7 Li s + 92 -0.979282 6 Li py 100 -0.919471 6 Li py + 131 -0.818460 7 Li s 98 -0.812267 6 Li s + + Vector 90 Occ=0.000000D+00 E= 4.037942D-01 + MO Center= -4.7D-01, -1.0D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.797440 1 Li pz 7 2.731804 1 Li px + 73 -2.121391 5 Li s 126 -2.096879 7 Li pz + 66 2.072553 5 Li px 131 2.080598 7 Li s + 146 1.980221 7 Li dzz 83 -1.957089 5 Li dxx + 13 1.653450 1 Li pz 11 -1.621771 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.189294D-01 + MO Center= -9.1D-01, -1.6D+00, -9.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.298953 1 Li s 73 -2.983766 5 Li s + 131 -2.980746 7 Li s 8 -1.503118 1 Li py + 4 1.134654 1 Li py 12 1.108011 1 Li py + 102 -1.105145 6 Li s 26 -0.901223 1 Li dxz + 29 0.839941 1 Li dzz 24 0.822021 1 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.238571D-01 + MO Center= -1.6D-01, -1.5D+00, -1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 4.379228 1 Li dxz 7 3.127935 1 Li px + 95 3.068319 6 Li px 9 3.024240 1 Li pz + 97 3.008323 6 Li pz 114 -2.805861 6 Li dxz + 112 -2.296832 6 Li dxx 117 -2.247843 6 Li dzz + 6 1.732696 1 Li s 14 -1.506023 1 Li s + + Vector 93 Occ=0.000000D+00 E= 4.476555D-01 + MO Center= -3.7D-01, -1.1D+00, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.214174 2 H s 52 4.862592 4 H s + 33 3.693760 2 H s 53 3.608347 4 H s + 68 -3.018809 5 Li pz 124 -2.896308 7 Li px + 14 -2.849622 1 Li s 98 -2.726157 6 Li s + 102 2.582357 6 Li s 26 -2.530650 1 Li dxz + + Vector 94 Occ=0.000000D+00 E= 4.506476D-01 + MO Center= -1.1D-01, -1.1D+00, -8.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.711152 4 H s 9 4.319667 1 Li pz + 32 -4.296483 2 H s 7 -4.258109 1 Li px + 97 2.716616 6 Li pz 69 -2.504982 5 Li s + 95 -2.507449 6 Li px 127 2.460020 7 Li s + 13 -2.011868 1 Li pz 11 1.998251 1 Li px + + Vector 95 Occ=0.000000D+00 E= 4.679693D-01 + MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.108908 1 Li pz 7 1.097511 1 Li px + 127 1.092435 7 Li s 69 -1.063945 5 Li s + 52 -0.910991 4 H s 131 -0.901106 7 Li s + 32 0.886397 2 H s 73 0.888161 5 Li s + 97 -0.620767 6 Li pz 95 0.608804 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.688195D-01 + MO Center= -3.9D-01, -2.7D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.917704 1 Li dzz 24 3.897020 1 Li dxx + 7 2.428250 1 Li px 9 2.431848 1 Li pz + 6 -2.415621 1 Li s 10 -2.282059 1 Li s + 32 -2.202059 2 H s 52 -2.198393 4 H s + 27 2.096656 1 Li dyy 98 1.939270 6 Li s + + Vector 97 Occ=0.000000D+00 E= 4.912451D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.723559 2 H s 52 -4.708933 4 H s + 68 2.072326 5 Li pz 73 -2.080809 5 Li s + 124 -2.077689 7 Li px 131 2.081651 7 Li s + 88 1.796445 5 Li dzz 141 -1.804205 7 Li dxx + 17 -1.226679 1 Li pz 15 1.205733 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.073261D-01 + MO Center= 3.1D-01, 1.7D+00, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.236148 6 Li s 102 -2.750962 6 Li s + 33 -2.447145 2 H s 53 -2.450230 4 H s + 32 2.254719 2 H s 52 2.231607 4 H s + 29 -1.994753 1 Li dzz 24 -1.972234 1 Li dxx + 73 1.555886 5 Li s 131 1.505868 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.194407D-01 + MO Center= 2.4D-01, 1.7D+00, 2.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.625987 6 Li s 14 5.404026 1 Li s + 42 2.788165 3 H s 149 -2.476855 8 H s + 43 -2.390832 3 H s 150 2.282500 8 H s + 95 1.875354 6 Li px 97 1.838344 6 Li pz + 123 -1.678459 7 Li s 65 -1.668470 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.380299D-01 + MO Center= 2.8D-01, 1.3D+00, 2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.201572 6 Li s 14 -4.218250 1 Li s + 149 2.831692 8 H s 95 2.669953 6 Li px + 42 -2.630311 3 H s 97 2.623640 6 Li pz + 150 -2.554910 8 H s 43 2.371947 3 H s + 26 2.270375 1 Li dxz 112 -1.939674 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.702374D-01 + MO Center= -3.8D-01, -1.4D+00, -3.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.409985 2 H s 52 -3.356527 4 H s + 9 2.491303 1 Li pz 7 -2.446769 1 Li px + 65 2.306250 5 Li s 123 -2.302935 7 Li s + 33 -1.971684 2 H s 53 1.966085 4 H s + 69 -1.907107 5 Li s 127 1.907323 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.755468D-01 + MO Center= 2.0D-02, -1.4D+00, -4.6D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.183602 6 Li s 52 -3.205160 4 H s + 32 -3.153765 2 H s 53 3.081583 4 H s + 33 3.060889 2 H s 98 -2.972567 6 Li s + 6 2.819368 1 Li s 14 2.828454 1 Li s + 102 2.827444 6 Li s 131 -2.666335 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.045403D-01 + MO Center= 1.7D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.057548 2 H s 52 -3.071882 4 H s + 73 1.662275 5 Li s 131 -1.654897 7 Li s + 69 -1.383517 5 Li s 127 1.386614 7 Li s + 65 1.177618 5 Li s 123 -1.172564 7 Li s + 97 -0.871046 6 Li pz 95 0.847354 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.232959D-01 + MO Center= 9.1D-02, -1.2D+00, 1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.799150 6 Li s 32 -2.260098 2 H s + 52 -2.220792 4 H s 14 1.672574 1 Li s + 123 1.334056 7 Li s 65 1.318985 5 Li s + 98 -1.261102 6 Li s 95 -1.066548 6 Li px + 97 -1.043206 6 Li pz 68 0.957060 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.695837D-01 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.100272 2 H s 52 -3.085692 4 H s + 9 -2.466681 1 Li pz 7 2.432332 1 Li px + 24 1.502584 1 Li dxx 29 -1.490798 1 Li dzz + 69 0.925272 5 Li s 127 -0.916278 7 Li s + 95 0.900188 6 Li px 97 -0.903738 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.087108D-01 + MO Center= 2.8D-01, 1.9D+00, 3.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.444524 6 Li s 6 1.342247 1 Li s + 32 -1.098523 2 H s 52 -1.074796 4 H s + 33 1.066526 2 H s 53 1.059615 4 H s + 98 -1.007887 6 Li s 14 -0.966644 1 Li s + 9 0.715818 1 Li pz 7 0.711799 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.136354D-01 + MO Center= 1.2D-01, -1.1D+00, 9.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.488586 5 Li s 123 -1.477483 7 Li s + 52 -0.989345 4 H s 32 0.980413 2 H s + 69 0.759781 5 Li s 127 -0.763099 7 Li s + 37 -0.688026 2 H px 59 0.687880 4 H pz + 83 -0.687687 5 Li dxx 146 0.679547 7 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.260580D-01 + MO Center= 1.9D-01, 1.1D+00, 1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.863517 2 H s 52 1.859890 4 H s + 33 -1.463412 2 H s 53 -1.455607 4 H s + 6 -1.326325 1 Li s 98 0.883291 6 Li s + 65 -0.764152 5 Li s 123 -0.749322 7 Li s + 27 0.722064 1 Li dyy 102 -0.676594 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.379709D-01 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844261 3 H px 49 -0.844197 3 H pz + 154 -0.836278 8 H px 156 0.835717 8 H pz + 131 -0.526135 7 Li s 73 0.515614 5 Li s + 69 -0.260229 5 Li s 127 0.249795 7 Li s + 33 0.107065 2 H s 15 -0.105782 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.473175D-01 + MO Center= 4.9D-01, 3.2D+00, 5.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.017162 6 Li s 48 -1.127228 3 H py + 155 1.127377 8 H py 102 -1.037358 6 Li s + 52 1.027491 4 H s 32 1.019544 2 H s + 14 0.996329 1 Li s 10 -0.986105 1 Li s + 33 -0.938173 2 H s 53 -0.936398 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.792367D-01 + MO Center= -5.0D-02, -1.1D+00, -5.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.841198 5 Li s 123 1.849916 7 Li s + 94 -1.317294 6 Li s 33 -1.104253 2 H s + 53 -1.098819 4 H s 115 0.954205 6 Li dyy + 127 0.835341 7 Li s 69 0.823593 5 Li s + 83 -0.694268 5 Li dxx 146 -0.697652 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.079436D+00 + MO Center= -7.4D-01, -5.1D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.634886 7 Li dxy 32 0.614003 2 H s + 81 0.611982 5 Li dyz 52 -0.605105 4 H s + 77 -0.552957 5 Li dxx 140 0.553981 7 Li dzz + 137 0.508696 7 Li dxz 79 -0.475540 5 Li dxz + 139 -0.467514 7 Li dyz 78 0.462896 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.085568D+00 + MO Center= -7.6D-01, -5.0D-01, -6.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.050597 7 Li dyz 78 1.006821 5 Li dxy + 137 -0.895102 7 Li dxz 79 0.887491 5 Li dxz + 33 0.517427 2 H s 145 0.514217 7 Li dyz + 53 -0.489847 4 H s 84 -0.490698 5 Li dxy + 143 0.478558 7 Li dxz 85 -0.473434 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.088801D+00 + MO Center= -6.4D-01, -5.3D-01, -7.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.710279 1 Li s 14 -1.280691 1 Li s + 98 0.852294 6 Li s 78 0.740993 5 Li dxy + 73 0.723209 5 Li s 131 0.718310 7 Li s + 139 0.712960 7 Li dyz 10 -0.653386 1 Li s + 79 0.581713 5 Li dxz 80 -0.559076 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.093209D+00 + MO Center= -6.4D-01, -5.5D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.801222 1 Li s 6 -1.119128 1 Li s + 78 -1.124058 5 Li dxy 139 -1.098325 7 Li dyz + 131 -0.987038 7 Li s 73 -0.980509 5 Li s + 53 0.717516 4 H s 33 0.698650 2 H s + 102 -0.666595 6 Li s 84 0.625305 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.116081D+00 + MO Center= -6.3D-01, -5.6D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.574685 2 H s 53 -1.577597 4 H s + 52 -1.278272 4 H s 32 1.263838 2 H s + 97 -0.856273 6 Li pz 95 0.833176 6 Li px + 81 0.679916 5 Li dyz 136 -0.677201 7 Li dxy + 80 -0.626270 5 Li dyy 138 0.623190 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.120137D+00 + MO Center= -6.7D-01, -6.3D-01, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.638845 1 Li s 98 -2.414356 6 Li s + 10 1.855739 1 Li s 123 -1.803284 7 Li s + 65 -1.722386 5 Li s 33 1.584691 2 H s + 53 1.518501 4 H s 27 -1.447742 1 Li dyy + 14 -1.308558 1 Li s 32 1.009692 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.129920D+00 + MO Center= 2.3D-01, -1.0D+00, 7.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.149738 6 Li s 6 2.980633 1 Li s + 65 -2.862185 5 Li s 123 -2.513226 7 Li s + 98 -1.680722 6 Li s 115 1.376368 6 Li dyy + 10 1.352700 1 Li s 53 1.171695 4 H s + 102 1.115780 6 Li s 33 0.984504 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.131776D+00 + MO Center= -8.9D-02, -9.2D-01, 6.0D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.568296 7 Li s 65 3.331473 5 Li s + 73 -1.769750 5 Li s 33 1.728527 2 H s + 131 1.729263 7 Li s 53 -1.656543 4 H s + 32 1.314991 2 H s 52 -1.300691 4 H s + 127 -1.218553 7 Li s 69 1.158593 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.142129D+00 + MO Center= 3.5D-01, -1.2D+00, 3.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.148079 4 H s 33 2.137063 2 H s + 10 -1.938091 1 Li s 94 -1.668689 6 Li s + 6 -1.618945 1 Li s 14 1.562356 1 Li s + 102 1.365584 6 Li s 131 -1.346633 7 Li s + 73 -1.324965 5 Li s 52 1.181335 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.155221D+00 + MO Center= -6.9D-01, -6.0D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.282787 5 Li s 131 -1.229003 7 Li s + 7 1.064635 1 Li px 9 -1.056808 1 Li pz + 69 -0.919878 5 Li s 85 0.901868 5 Li dxz + 127 0.894686 7 Li s 143 -0.874507 7 Li dxz + 78 0.829054 5 Li dxy 139 -0.828653 7 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.156111D+00 + MO Center= 2.2D-01, -1.2D+00, 2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.522064 1 Li s 14 -2.985617 1 Li s + 10 1.872314 1 Li s 98 1.209505 6 Li s + 33 -1.188167 2 H s 53 -1.152630 4 H s + 131 1.157084 7 Li s 73 1.139490 5 Li s + 27 -0.988251 1 Li dyy 107 0.861502 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.163898D+00 + MO Center= -3.3D-01, -1.5D+00, -3.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.547403 6 Li s 6 1.245294 1 Li s + 108 1.095656 6 Li dxz 117 -0.979910 6 Li dzz + 112 -0.942318 6 Li dxx 52 0.922061 4 H s + 114 -0.793380 6 Li dxz 22 -0.763634 1 Li dyz + 19 -0.749160 1 Li dxy 21 -0.730895 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.165506D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.819725 2 H s 53 -1.728751 4 H s + 32 1.482640 2 H s 107 1.392322 6 Li dxy + 110 -1.371003 6 Li dyz 52 -1.326708 4 H s + 131 1.112965 7 Li s 73 -1.105742 5 Li s + 127 -0.896034 7 Li s 69 0.868015 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.184906D+00 + MO Center= 6.3D-02, -1.4D+00, 4.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.091733 1 Li s 65 1.482129 5 Li s + 123 1.472067 7 Li s 14 -1.259198 1 Li s + 108 1.200288 6 Li dxz 102 1.040482 6 Li s + 114 -1.038345 6 Li dxz 19 0.914678 1 Li dxy + 22 0.895535 1 Li dyz 10 -0.845452 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.198294D+00 + MO Center= -5.2D-01, -1.4D+00, -5.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.923550 6 Li s 6 -2.378420 1 Li s + 65 -1.744306 5 Li s 123 -1.742219 7 Li s + 10 -1.675858 1 Li s 115 -1.681563 6 Li dyy + 26 -1.377547 1 Li dxz 117 -1.310155 6 Li dzz + 98 1.292249 6 Li s 112 -1.296104 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.238894D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.721327 7 Li s 65 2.697404 5 Li s + 131 1.549990 7 Li s 73 -1.539022 5 Li s + 9 1.453048 1 Li pz 7 -1.424425 1 Li px + 28 1.409047 1 Li dyz 25 -1.387696 1 Li dxy + 22 -1.252586 1 Li dyz 19 1.227516 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.265316D+00 + MO Center= -7.3D-01, -1.4D+00, -8.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.499861 5 Li s 123 3.829930 7 Li s + 94 -3.354663 6 Li s 14 2.285452 1 Li s + 6 1.511118 1 Li s 88 -1.506451 5 Li dzz + 26 1.455906 1 Li dxz 20 -1.415848 1 Li dxz + 83 -1.415920 5 Li dxx 141 -1.315806 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.268121D+00 + MO Center= -8.8D-01, -1.4D+00, -7.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.012384 7 Li s 65 -2.022510 5 Li s + 131 -1.221717 7 Li s 33 0.978212 2 H s + 73 0.964875 5 Li s 53 -0.851470 4 H s + 141 -0.843374 7 Li dxx 23 0.838632 1 Li dzz + 144 -0.832273 7 Li dyy 146 -0.814208 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.329491D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.379164 3 H s 148 -6.377216 8 H s + 47 2.818519 3 H px 49 2.815446 3 H pz + 154 2.818877 8 H px 156 2.815866 8 H pz + 102 -2.015943 6 Li s 14 1.425314 1 Li s + 149 -1.088383 8 H s 42 1.080889 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.382119D+00 + MO Center= -1.1D-01, -1.2D+00, -1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.313011 5 Li s 123 3.302005 7 Li s + 83 -1.358738 5 Li dxx 146 -1.353655 7 Li dzz + 86 -1.253808 5 Li dyy 144 -1.248273 7 Li dyy + 26 -1.127296 1 Li dxz 98 -1.117576 6 Li s + 88 -1.046116 5 Li dzz 141 -1.041088 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.424556D+00 + MO Center= -2.8D-01, -8.7D-01, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.558726 7 Li s 65 11.447153 5 Li s + 146 4.119327 7 Li dzz 83 -4.078159 5 Li dxx + 141 4.017145 7 Li dxx 88 -3.983776 5 Li dzz + 144 3.952829 7 Li dyy 86 -3.917741 5 Li dyy + 135 2.205804 7 Li dxx 82 -2.187837 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.457048D+00 + MO Center= -5.8D-01, -8.0D-01, -5.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.861769 5 Li s 123 12.863327 7 Li s + 6 8.872843 1 Li s 94 5.998650 6 Li s + 88 -4.683947 5 Li dzz 141 -4.678458 7 Li dxx + 83 -4.343780 5 Li dxx 86 -4.361546 5 Li dyy + 144 -4.358094 7 Li dyy 146 -4.344997 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.481566D+00 + MO Center= -2.0D-01, -8.7D-01, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.341101 5 Li s 123 -10.325775 7 Li s + 88 -3.614678 5 Li dzz 141 3.608066 7 Li dxx + 83 -3.323661 5 Li dxx 86 -3.318793 5 Li dyy + 144 3.310200 7 Li dyy 146 3.321504 7 Li dzz + 77 -1.909757 5 Li dxx 140 1.902725 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.521509D+00 + MO Center= 5.7D-01, -1.3D+00, 5.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.692691 6 Li s 112 -6.939634 6 Li dxx + 117 -6.934354 6 Li dzz 6 6.774720 1 Li s + 65 -6.441672 5 Li s 115 -6.379544 6 Li dyy + 123 -6.337844 7 Li s 109 -3.609793 6 Li dyy + 90 -3.442979 6 Li s 106 -3.139382 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.573044D+00 + MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.459677 1 Li s 94 -9.002355 6 Li s + 24 -7.440292 1 Li dxx 29 -7.444051 1 Li dzz + 27 -6.608427 1 Li dyy 65 -4.359904 5 Li s + 123 -4.340153 7 Li s 21 -3.726142 1 Li dyy + 112 3.717953 6 Li dxx 117 3.704986 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.247044D+00 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.288366 1 Li s 148 1.476701 8 H s + 41 1.405031 3 H s 102 -1.246736 6 Li s + 131 -1.154233 7 Li s 73 -1.140652 5 Li s + 147 -1.135262 8 H s 40 -1.110770 3 H s + 42 -1.061559 3 H s 149 -1.062464 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361670D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.735775 6 Li s 41 3.687481 3 H s + 148 -3.669800 8 H s 14 -2.229646 1 Li s + 42 -2.035636 3 H s 149 2.019071 8 H s + 150 -1.552240 8 H s 43 1.539785 3 H s + 40 -1.104321 3 H s 147 1.091548 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.379408D+00 + MO Center= 1.0D-01, -1.3D+00, 6.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.418540 4 H s 32 3.382484 2 H s + 51 -2.051172 4 H s 31 -2.029151 2 H s + 53 -1.300023 4 H s 33 -1.286613 2 H s + 50 1.174893 4 H s 30 1.162131 2 H s + 98 1.001351 6 Li s 102 -0.730448 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.405261D+00 + MO Center= 9.6D-02, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.703260 2 H s 52 -3.659029 4 H s + 31 -2.070168 2 H s 51 2.046602 4 H s + 30 1.179651 2 H s 50 -1.166483 4 H s + 95 0.867233 6 Li px 97 -0.870639 6 Li pz + 33 -0.822051 2 H s 53 0.819951 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.216840D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.555583 3 H s 148 0.554326 8 H s + 44 0.521749 3 H px 46 0.521142 3 H pz + 151 -0.520915 8 H px 153 -0.520391 8 H pz + 47 -0.387619 3 H px 49 -0.387191 3 H pz + 154 0.387448 8 H px 156 0.387042 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541625D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595136 8 H px 153 -0.595468 8 H pz + 44 0.588261 3 H px 46 -0.588738 3 H pz + 127 -0.341806 7 Li s 69 0.335055 5 Li s + 154 -0.288127 8 H px 156 0.288243 8 H pz + 47 -0.285973 3 H px 49 0.286247 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564884D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.948848 6 Li s 45 -0.842504 3 H py + 152 -0.832969 8 H py 33 -0.625538 2 H s + 53 -0.627285 4 H s 94 0.454515 6 Li s + 48 0.420014 3 H py 155 0.415037 8 H py + 102 -0.365147 6 Li s 14 -0.328703 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.712570D+00 + MO Center= 1.0D-01, -1.3D+00, 8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.866934 2 H s 52 -0.867486 4 H s + 35 -0.851584 2 H py 55 0.850950 4 H py + 38 0.557847 2 H py 58 -0.557188 4 H py + 68 0.287902 5 Li pz 97 -0.285733 6 Li pz + 124 -0.286389 7 Li px 95 0.279940 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.738817D+00 + MO Center= 1.1D-01, -1.3D+00, 9.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.865265 2 H py 55 -0.863861 4 H py + 32 0.825291 2 H s 52 0.817386 4 H s + 38 0.583751 2 H py 58 0.582528 4 H py + 33 0.444443 2 H s 53 0.441675 4 H s + 94 -0.426700 6 Li s 68 -0.397500 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.815789D+00 + MO Center= 9.9D-02, -1.3D+00, 1.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506001 1 Li s 54 -0.862831 4 H px + 36 -0.827587 2 H pz 14 -0.719697 1 Li s + 52 -0.660087 4 H s 57 0.653684 4 H px + 10 -0.639257 1 Li s 39 0.626798 2 H pz + 32 -0.619788 2 H s 7 0.573225 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829898D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644706 3 H px 46 -0.644524 3 H pz + 151 -0.637404 8 H px 153 0.637288 8 H pz + 47 -0.467620 3 H px 49 0.467483 3 H pz + 154 0.462941 8 H px 156 -0.462865 8 H pz + 131 0.171957 7 Li s 73 -0.168191 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.832247D+00 + MO Center= 6.1D-02, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.056047 2 H s 52 -1.040754 4 H s + 36 0.912532 2 H pz 54 -0.886579 4 H px + 9 -0.850540 1 Li pz 7 0.818684 1 Li px + 39 -0.705315 2 H pz 57 0.685141 4 H px + 13 0.436469 1 Li pz 11 -0.417472 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.834755D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.901007 8 H py 45 0.891142 3 H py + 155 0.658364 8 H py 48 -0.652112 3 H py + 98 0.553531 6 Li s 6 -0.368610 1 Li s + 10 -0.298610 1 Li s 14 0.259378 1 Li s + 102 -0.208371 6 Li s 32 0.164518 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.982599D+00 + MO Center= 3.4D-01, -1.4D+00, -4.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.539388 6 Li s 65 -0.992895 5 Li s + 56 0.898128 4 H pz 59 -0.820546 4 H pz + 123 -0.810478 7 Li s 34 0.750056 2 H px + 115 -0.721897 6 Li dyy 37 -0.685296 2 H px + 14 0.591800 1 Li s 112 -0.559739 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.984827D+00 + MO Center= -7.5D-02, -1.4D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.206868 7 Li s 65 -1.064528 5 Li s + 34 -0.967908 2 H px 37 0.888087 2 H px + 56 0.834858 4 H pz 59 -0.765816 4 H pz + 73 0.474737 5 Li s 131 -0.457077 7 Li s + 144 -0.310674 7 Li dyy 146 -0.285722 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.289498D+00 + MO Center= -3.7D-01, -8.8D-01, -3.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.801312 5 Li s 123 2.813966 7 Li s + 94 2.445905 6 Li s 6 -1.704185 1 Li s + 118 -0.920106 7 Li s 60 -0.915345 5 Li s + 89 -0.746855 6 Li s 119 0.711735 7 Li s + 61 0.707982 5 Li s 144 -0.698193 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319974D+00 + MO Center= -6.8D-01, -5.2D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.268698 5 Li s 123 -3.263924 7 Li s + 73 1.208503 5 Li s 131 -1.206780 7 Li s + 60 -1.147914 5 Li s 118 1.146627 7 Li s + 61 0.912649 5 Li s 119 -0.911728 7 Li s + 86 -0.837431 5 Li dyy 144 0.836477 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372434D+00 + MO Center= -4.8D-01, -1.2D+00, -4.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.970563 1 Li s 65 1.655975 5 Li s + 123 1.642330 7 Li s 94 -1.335292 6 Li s + 14 1.190298 1 Li s 1 -1.084953 1 Li s + 102 -1.016109 6 Li s 2 0.879450 1 Li s + 27 -0.764663 1 Li dyy 24 -0.727778 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406632D+00 + MO Center= 1.9D-01, -1.5D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.007399 6 Li s 6 2.928844 1 Li s + 89 -1.195774 6 Li s 90 1.012422 6 Li s + 1 -1.003864 1 Li s 14 0.932302 1 Li s + 2 0.791518 1 Li s 115 -0.770051 6 Li dyy + 24 -0.762250 1 Li dxx 27 -0.761137 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.013158D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.601772 3 H s 148 -1.602896 8 H s + 102 -1.243604 6 Li s 47 0.931238 3 H px + 49 0.930222 3 H pz 154 0.931386 8 H px + 156 0.930360 8 H pz 44 -0.819367 3 H px + 46 -0.818470 3 H pz 151 -0.819581 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.742 0.899 0.777 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.903 0.763 0.854 0.935 0.974 0.954 0.704 0.855 0.582 0.548 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.641 0.711 0.811 0.713 0.575 0.786 0.824 0.928 0.874 0.844 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.854 0.872 0.841 0.919 0.894 0.897 0.934 0.824 0.880 0.942 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.940 0.915 0.734 0.649 0.843 0.941 0.898 0.736 0.766 0.766 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 55 54 56 57 58 59 60 + overlap 0.885 0.754 0.931 0.934 0.936 0.959 0.893 0.948 0.969 0.952 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 + overlap 0.972 0.948 0.973 0.975 0.979 0.985 0.990 0.970 0.973 0.986 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 72 73 74 76 75 77 78 79 81 + overlap 0.975 0.980 0.963 0.977 0.986 0.981 0.958 0.968 0.942 0.965 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 82 84 85 83 87 88 89 89 90 + overlap 0.876 0.807 0.898 0.806 0.741 0.746 0.777 0.661 0.726 0.901 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.923 0.894 0.989 0.901 0.995 0.942 0.996 0.988 0.960 0.960 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 0.994 0.999 0.999 0.999 0.989 0.997 0.984 0.998 0.995 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 118 120 118 119 123 + overlap 0.997 0.942 0.743 0.927 0.611 0.592 0.760 0.664 0.803 0.545 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 121 122 126 125 127 128 129 130 + overlap 0.939 0.772 0.903 0.609 0.867 0.695 0.985 0.987 0.980 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.996 0.978 0.958 0.977 0.940 0.977 1.000 0.999 0.999 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.978 1.000 0.979 0.999 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.998 1.000 0.976 0.975 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7548 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.46921755 y = -1.40348465 z = -0.47065281 + + moments of inertia (a.u.) + ------------------ + 496.315807073914 -11.982880762832 155.499111689180 + -11.982880762832 619.856385853107 -11.186416587621 + 155.499111689180 -11.186416587621 490.387356213176 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.381129 4.181107 1.182009 -4.981987 + 1 0 1 0 -1.632189 6.824226 5.646417 -14.102831 + 1 0 0 1 0.373799 4.165701 1.200129 -4.992031 + + 2 2 0 0 2.149642 -80.014508 -58.800374 140.964524 + 2 1 1 0 -0.741254 -13.354790 -9.780042 22.393578 + 2 1 0 1 -14.360975 24.789642 27.532004 -66.682621 + 2 0 2 0 -11.095771 -94.585127 -87.100616 170.589972 + 2 0 1 1 -0.843943 -13.345327 -9.844845 22.346229 + 2 0 0 2 2.671880 -81.143713 -59.908716 143.724309 + + Line search: + step= 1.00 grad=-2.2D-04 hess= 2.3D-04 energy= -29.707334 mode=bracket + new step= 0.47 predicted energy= -29.707400 -------- Step 35 @@ -153819,14 +237505,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.02759707 -1.62542368 -1.02131307 - 2 h 1.0000 -0.98277796 -1.36547162 1.22814834 - 3 h 1.0000 0.27398396 3.77225627 0.29025167 - 4 h 1.0000 1.22349404 -1.35347950 -1.01223369 - 5 li 3.0000 1.37308106 -0.47250084 -2.86084323 - 6 li 3.0000 1.13418340 -1.48294173 1.11015752 - 7 li 3.0000 -2.83260925 -0.48753860 1.41599107 - 8 h 1.0000 0.86298831 3.72529180 0.87880087 + 1 li 3.0000 -1.04587630 -1.58807123 -1.03926644 + 2 h 1.0000 -0.99618538 -1.37364445 1.21868418 + 3 h 1.0000 0.27526964 3.77873114 0.29156632 + 4 h 1.0000 1.21438411 -1.36337200 -1.02574188 + 5 li 3.0000 1.39549093 -0.47004586 -2.83573479 + 6 li 3.0000 1.12047735 -1.49414906 1.09645972 + 7 li 3.0000 -2.80732683 -0.48596993 1.43854406 + 8 h 1.0000 0.86851298 3.70671350 0.88444831 Atomic Mass ----------- @@ -153835,13 +237521,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.2137834024 + Effective nuclear repulsion energy (a.u.) 16.2538057075 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -5.0666146803 -14.0342722736 -5.0702405490 + -5.0072507983 -13.9202508478 -5.0097305306 NWChem DFT Module @@ -153875,9 +237561,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -153901,7 +237587,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -153913,1976 +237599,3177 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2352.0 - Time prior to 1st pass: 2352.0 + Time after variat. SCF: 168.2 + Time prior to 1st pass: 168.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7073651420 -4.59D+01 9.15D-05 1.88D-05 2355.9 - 5.77D-05 1.83D-05 - d= 0,ls=0.0,diis 2 -29.7073776211 -1.25D-05 8.10D-05 2.34D-06 2359.6 - 1.70D-05 2.16D-06 - d= 0,ls=0.0,diis 3 -29.7073788712 -1.25D-06 6.09D-05 4.25D-07 2363.4 - 8.89D-06 2.33D-07 - d= 0,ls=0.0,diis 4 -29.7073776677 1.20D-06 3.68D-05 7.89D-07 2367.2 - 4.37D-06 3.16D-07 - d= 0,ls=0.0,diis 5 -29.7073799335 -2.27D-06 6.35D-06 1.23D-08 2371.0 - 1.43D-06 6.32D-09 - d= 0,ls=0.0,diis 6 -29.7073799595 -2.61D-08 4.02D-06 1.86D-09 2374.8 - 7.37D-07 1.33D-09 + d= 0,ls=0.0,diis 1 -29.7073673298 -4.60D+01 1.33D-04 3.30D-05 168.4 + 1.21D-04 3.26D-05 + d= 0,ls=0.0,diis 2 -29.7073827367 -1.54D-05 6.54D-05 1.39D-05 168.7 + 4.59D-05 1.41D-05 + d= 0,ls=0.0,diis 3 -29.7073990722 -1.63D-05 6.44D-05 1.36D-06 168.9 + 1.27D-05 1.34D-06 + d= 0,ls=0.0,diis 4 -29.7074005322 -1.46D-06 3.38D-05 2.62D-07 169.1 + 4.12D-06 1.27D-07 + d= 0,ls=0.0,diis 5 -29.7074008107 -2.78D-07 1.87D-05 1.41D-07 169.3 + 2.24D-06 5.79D-08 + d= 0,ls=0.0,diis 6 -29.7074012102 -4.00D-07 5.51D-06 4.30D-09 169.6 + 6.08D-07 2.33D-09 - Total DFT energy = -29.707379959532 - One electron energy = -71.217584684250 - Coulomb energy = 31.130452224918 - Exchange-Corr. energy = -5.834030902638 - Nuclear repulsion energy = 16.213783402437 + Total DFT energy = -29.707401210209 + One electron energy = -71.296226386845 + Coulomb energy = 31.169053762108 + Exchange-Corr. energy = -5.834034293009 + Nuclear repulsion energy = 16.253805707537 - Numeric. integr. density = 14.999999299914 + Numeric. integr. density = 14.999999119577 - Total iterative time = 22.8s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782104D+00 + Vector 1 Occ=1.000000D+00 E=-1.781295D+00 MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587339 7 Li s 119 0.435951 7 Li s + 118 0.587309 7 Li s 119 0.435985 7 Li s + 123 0.087793 7 Li s 131 -0.051508 7 Li s + 73 0.038446 5 Li s 141 -0.037787 7 Li dxx + 146 -0.036855 7 Li dzz 144 -0.035427 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781897D+00 - MO Center= 1.4D+00, -4.7D-01, -2.9D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781072D+00 + MO Center= 1.4D+00, -4.7D-01, -2.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587334 5 Li s 61 0.435956 5 Li s + 60 0.587304 5 Li s 61 0.435992 5 Li s + 65 0.087634 5 Li s 73 -0.051585 5 Li s + 131 0.038585 7 Li s 88 -0.037831 5 Li dzz + 83 -0.036766 5 Li dxx 86 -0.035425 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.772425D+00 + Vector 3 Occ=1.000000D+00 E=-1.773081D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587365 6 Li s 90 0.435340 6 Li s + 89 0.587367 6 Li s 90 0.435334 6 Li s + 94 0.083331 6 Li s 112 -0.040155 6 Li dxx + 117 -0.040065 6 Li dzz 115 -0.035256 6 Li dyy + 102 -0.032458 6 Li s 73 0.026635 5 Li s + 131 0.026624 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.750036D+00 + Vector 4 Occ=1.000000D+00 E=-1.750478D+00 MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588103 1 Li s 2 0.431269 1 Li s + 1 0.588119 1 Li s 2 0.431202 1 Li s + 6 0.110321 1 Li s 14 -0.056384 1 Li s + 24 -0.048606 1 Li dxx 29 -0.048640 1 Li dzz + 27 -0.043718 1 Li dyy 10 0.035198 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.512495D-01 + Vector 5 Occ=1.000000D+00 E=-3.505554D-01 MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246675 3 H s 148 0.246280 8 H s - 42 0.192041 3 H s 149 0.190174 8 H s - 40 0.182496 3 H s 147 0.182693 8 H s + 41 0.246935 3 H s 148 0.246462 8 H s + 42 0.191652 3 H s 149 0.192343 8 H s + 40 0.181827 3 H s 147 0.182106 8 H s + 14 -0.116907 1 Li s 131 0.055345 7 Li s + 73 0.055064 5 Li s 10 -0.049057 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.904548D-01 - MO Center= 3.3D-02, -1.3D+00, 3.5D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.914403D-01 + MO Center= 2.3D-02, -1.3D+00, 2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265960 2 H s 52 0.264010 4 H s - 94 0.232703 6 Li s 6 0.198574 1 Li s - 31 0.168076 2 H s 51 0.166919 4 H s + 32 0.266506 2 H s 52 0.263932 4 H s + 94 0.230066 6 Li s 6 0.198049 1 Li s + 31 0.168447 2 H s 51 0.167056 4 H s + 30 0.113304 2 H s 50 0.112406 4 H s + 123 0.110096 7 Li s 65 0.109272 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.612391D-01 - MO Center= 4.5D-02, -1.3D+00, 2.2D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.624931D-01 + MO Center= 3.9D-02, -1.3D+00, 1.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.315793 2 H s 52 -0.317263 4 H s - 31 0.187027 2 H s 51 -0.187937 4 H s - 65 -0.159456 5 Li s 123 0.158585 7 Li s + 52 -0.317318 4 H s 32 0.315709 2 H s + 51 -0.188333 4 H s 31 0.187214 2 H s + 65 -0.157003 5 Li s 123 0.155910 7 Li s + 50 -0.123390 4 H s 30 0.122616 2 H s + 73 0.065198 5 Li s 131 -0.065402 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.667741D-01 - MO Center= -1.5D+00, -6.7D-01, -1.5D+00, r^2= 9.1D+00 + Vector 8 Occ=1.000000D+00 E=-1.665103D-01 + MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.313498 1 Li s 102 -0.300342 6 Li s - 14 0.255599 1 Li s 6 0.224369 1 Li s - 65 0.222126 5 Li s 123 0.222872 7 Li s - 98 -0.191848 6 Li s + 10 0.314095 1 Li s 102 -0.296737 6 Li s + 14 0.245142 1 Li s 6 0.229902 1 Li s + 65 0.219018 5 Li s 123 0.219585 7 Li s + 98 -0.193263 6 Li s 94 -0.145281 6 Li s + 66 -0.144306 5 Li px 126 -0.142526 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.449803D-01 - MO Center= -1.4D+00, -2.9D-01, -1.4D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.448077D-01 + MO Center= -1.4D+00, -2.6D-01, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.489668 5 Li s 131 -0.490568 7 Li s - 123 -0.316112 7 Li s 65 0.314275 5 Li s - 127 -0.305104 7 Li s 69 0.303169 5 Li s - 124 0.157744 7 Li px 68 -0.154839 5 Li pz + 73 0.489105 5 Li s 131 -0.489911 7 Li s + 123 -0.313946 7 Li s 65 0.311921 5 Li s + 127 -0.305109 7 Li s 69 0.302626 5 Li s + 124 0.157828 7 Li px 68 -0.154699 5 Li pz + 33 0.141850 2 H s 53 -0.141347 4 H s - Vector 10 Occ=0.000000D+00 E=-1.302277D-01 - MO Center= 6.2D-01, -5.1D-01, 6.0D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.306323D-01 + MO Center= 6.6D-01, -5.1D-01, 6.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.702446 6 Li s 69 0.332658 5 Li s - 127 0.330485 7 Li s 98 0.253830 6 Li s - 94 0.248565 6 Li s 14 -0.237776 1 Li s - 6 -0.230017 1 Li s 10 -0.220700 1 Li s - 130 0.154060 7 Li pz 70 0.152978 5 Li px + 102 0.741001 6 Li s 69 0.337334 5 Li s + 127 0.335469 7 Li s 14 -0.282289 1 Li s + 94 0.253572 6 Li s 98 0.253163 6 Li s + 6 -0.227068 1 Li s 10 -0.215378 1 Li s + 130 0.155006 7 Li pz 70 0.153759 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.215109D-01 - MO Center= -1.7D-01, -2.4D+00, -1.8D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.214208D-01 + MO Center= -2.2D-01, -2.3D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.936301 1 Li s 73 -0.990429 5 Li s - 131 -0.976923 7 Li s 98 0.461493 6 Li s - 102 0.256272 6 Li s 16 0.209152 1 Li py - 10 0.198845 1 Li s 33 -0.194933 2 H s - 53 -0.193398 4 H s 76 -0.183544 5 Li pz + 14 1.945850 1 Li s 73 -0.988796 5 Li s + 131 -0.975665 7 Li s 98 0.444517 6 Li s + 102 0.246647 6 Li s 16 0.201289 1 Li py + 10 0.184525 1 Li s 33 -0.182823 2 H s + 76 -0.183049 5 Li pz 53 -0.181726 4 H s - Vector 12 Occ=0.000000D+00 E=-1.149390D-01 - MO Center= 3.9D-01, -8.3D-01, 3.8D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.151908D-01 + MO Center= 4.1D-01, -8.2D-01, 3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.435794 6 Li s 73 -0.508447 5 Li s - 131 -0.507373 7 Li s 14 -0.416535 1 Li s - 99 0.272089 6 Li px 101 0.270020 6 Li pz - 94 0.235450 6 Li s 10 0.214628 1 Li s - 103 -0.192250 6 Li px 105 -0.188419 6 Li pz + 102 1.460297 6 Li s 73 -0.577070 5 Li s + 131 -0.576585 7 Li s 14 -0.293975 1 Li s + 99 0.268878 6 Li px 101 0.266716 6 Li pz + 94 0.237566 6 Li s 10 0.224876 1 Li s + 103 -0.195297 6 Li px 105 -0.191412 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.121739D-01 - MO Center= 2.3D-01, -4.0D-01, 2.2D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.126834D-01 + MO Center= 2.7D-01, -4.2D-01, 2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.076350 5 Li s 131 -2.082336 7 Li s - 17 0.702622 1 Li pz 15 -0.690418 1 Li px - 53 -0.449056 4 H s 33 0.446340 2 H s - 70 0.342166 5 Li px 130 -0.341262 7 Li pz - 76 0.302972 5 Li pz 132 -0.301479 7 Li px + 73 2.045320 5 Li s 131 -2.051005 7 Li s + 17 0.691258 1 Li pz 15 -0.679086 1 Li px + 33 0.458414 2 H s 53 -0.460134 4 H s + 70 0.344731 5 Li px 130 -0.343634 7 Li pz + 76 0.291121 5 Li pz 132 -0.289594 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.485133D-02 + Vector 14 Occ=0.000000D+00 E=-9.485954D-02 MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.440991 5 Li py 129 -0.442372 7 Li py - 73 0.424184 5 Li s 131 -0.417702 7 Li s - 17 0.260667 1 Li pz 15 -0.259086 1 Li px - 99 -0.177621 6 Li px 101 0.178450 6 Li pz - 133 -0.176684 7 Li py 75 0.174916 5 Li py + 71 0.450108 5 Li py 129 -0.451426 7 Li py + 73 0.353753 5 Li s 131 -0.345278 7 Li s + 17 0.232536 1 Li pz 15 -0.230641 1 Li px + 133 -0.185543 7 Li py 75 0.184034 5 Li py + 99 -0.169271 6 Li px 101 0.169727 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.117350D-02 - MO Center= 6.1D-01, -6.7D-01, 6.0D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.109381D-02 + MO Center= 6.2D-01, -6.8D-01, 6.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.409024 6 Li s 14 2.395388 1 Li s - 100 -0.613339 6 Li py 43 0.585960 3 H s - 150 -0.582467 8 H s 104 -0.530935 6 Li py - 15 0.433510 1 Li px 17 0.425499 1 Li pz - 103 0.381580 6 Li px 105 0.373528 6 Li pz + 14 2.391068 1 Li s 102 -2.380971 6 Li s + 100 -0.621177 6 Li py 43 0.596557 3 H s + 150 -0.597784 8 H s 104 -0.549294 6 Li py + 15 0.426495 1 Li px 17 0.417218 1 Li pz + 103 0.375741 6 Li px 105 0.367737 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.203679D-02 - MO Center= -6.8D-02, -4.7D-01, -6.8D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.182506D-02 + MO Center= -5.0D-02, -4.9D-01, -4.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.946354 1 Li s 102 -0.608899 6 Li s - 53 -0.533440 4 H s 33 -0.530205 2 H s - 98 -0.383222 6 Li s 131 0.373944 7 Li s - 73 0.367806 5 Li s 72 0.337413 5 Li pz - 128 0.337539 7 Li px 99 -0.287069 6 Li px + 14 0.987861 1 Li s 102 -0.547334 6 Li s + 33 -0.536687 2 H s 53 -0.538172 4 H s + 98 -0.394231 6 Li s 72 0.336971 5 Li pz + 128 0.337692 7 Li px 131 0.329912 7 Li s + 73 0.323232 5 Li s 99 -0.296878 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.847595D-02 - MO Center= -5.5D-01, -2.1D-01, -5.1D-01, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-7.845210D-02 + MO Center= -5.1D-01, -1.7D-01, -4.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.808375 6 Li s 127 -0.799557 7 Li s - 69 -0.788590 5 Li s 33 0.745008 2 H s - 53 0.720520 4 H s 14 0.599479 1 Li s - 12 -0.577233 1 Li py 16 -0.556610 1 Li py - 104 0.496599 6 Li py 128 -0.489282 7 Li px + 102 0.847820 6 Li s 127 0.824876 7 Li s + 69 0.812997 5 Li s 33 -0.761139 2 H s + 53 -0.737148 4 H s 14 -0.610112 1 Li s + 12 0.586061 1 Li py 16 0.551212 1 Li py + 128 0.500162 7 Li px 72 0.485355 5 Li pz - Vector 18 Occ=0.000000D+00 E=-7.577150D-02 - MO Center= 7.8D-01, -1.0D+00, 7.3D-01, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.574490D-02 + MO Center= 7.9D-01, -1.1D+00, 7.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.487624 4 H s 33 1.477299 2 H s - 101 -0.762954 6 Li pz 99 0.750782 6 Li px - 105 -0.609584 6 Li pz 103 0.590761 6 Li px - 73 -0.551632 5 Li s 131 0.551490 7 Li s - 72 0.537720 5 Li pz 128 -0.522666 7 Li px + 53 -1.512006 4 H s 33 1.501553 2 H s + 101 -0.775969 6 Li pz 99 0.763413 6 Li px + 73 -0.675306 5 Li s 131 0.666556 7 Li s + 105 -0.616579 6 Li pz 103 0.599591 6 Li px + 72 0.535161 5 Li pz 128 -0.521012 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.127638D-02 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.136828D-02 + MO Center= -1.0D+00, -1.3D+00, -9.8D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.847500 1 Li s 102 -6.580397 6 Li s - 103 0.986813 6 Li px 105 0.970396 6 Li pz - 73 -0.850838 5 Li s 131 -0.838349 7 Li s - 150 -0.727905 8 H s 98 0.684030 6 Li s - 16 0.677908 1 Li py 15 0.672206 1 Li px + 14 9.108994 1 Li s 102 -6.899615 6 Li s + 103 1.021318 6 Li px 105 1.005940 6 Li pz + 73 -0.854032 5 Li s 131 -0.844590 7 Li s + 98 0.759376 6 Li s 150 -0.745237 8 H s + 15 0.720117 1 Li px 17 0.700607 1 Li pz - Vector 20 Occ=0.000000D+00 E=-7.029098D-02 - MO Center= -1.0D+00, -1.7D-01, -1.0D+00, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.045775D-02 + MO Center= -1.0D+00, -9.6D-02, -1.0D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.875622 1 Li s 131 -4.861375 7 Li s - 73 -4.827396 5 Li s 102 2.180069 6 Li s - 98 1.018983 6 Li s 33 -0.995644 2 H s - 53 -0.994171 4 H s 76 -0.929801 5 Li pz - 132 -0.925299 7 Li px 104 0.848714 6 Li py + 14 6.747589 1 Li s 131 -4.921425 7 Li s + 73 -4.881956 5 Li s 102 2.470760 6 Li s + 98 1.045852 6 Li s 33 -1.030441 2 H s + 53 -1.026369 4 H s 76 -0.946716 5 Li pz + 132 -0.941813 7 Li px 104 0.847294 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.676671D-02 - MO Center= 6.7D-01, -1.7D+00, 7.1D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.690689D-02 + MO Center= 5.0D-01, -1.8D+00, 5.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.676565 6 Li s 14 -1.423493 1 Li s - 98 -1.031774 6 Li s 150 0.687551 8 H s - 13 0.585296 1 Li pz 11 0.575730 1 Li px - 127 -0.575441 7 Li s 43 -0.558572 3 H s - 69 -0.529581 5 Li s 104 0.526875 6 Li py + 102 2.559915 6 Li s 14 -1.158152 1 Li s + 98 -1.026108 6 Li s 150 0.617551 8 H s + 127 -0.612662 7 Li s 13 0.584298 1 Li pz + 11 0.577147 1 Li px 69 -0.567630 5 Li s + 104 0.501485 6 Li py 43 -0.497540 3 H s - Vector 22 Occ=0.000000D+00 E=-6.569469D-02 - MO Center= -2.3D+00, 1.1D+00, -2.4D+00, r^2= 5.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.564214D-02 + MO Center= -2.2D+00, 1.2D+00, -2.3D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.640204 5 Li s 131 -2.585641 7 Li s - 69 -1.360051 5 Li s 127 1.341180 7 Li s - 74 -0.710278 5 Li px 134 0.685912 7 Li pz - 53 0.319496 4 H s 33 -0.314541 2 H s - 11 0.238747 1 Li px 133 -0.238122 7 Li py + 73 3.058498 5 Li s 131 -3.006923 7 Li s + 69 -1.377277 5 Li s 127 1.358510 7 Li s + 74 -0.726233 5 Li px 134 0.702949 7 Li pz + 53 0.317066 4 H s 33 -0.313328 2 H s + 76 0.271595 5 Li pz 132 -0.261974 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.310066D-02 - MO Center= 9.0D-02, 3.4D-01, 1.4D-01, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.283506D-02 + MO Center= 3.2D-02, 2.4D-01, 7.7D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.387272 6 Li pz 103 1.356757 6 Li px - 17 1.142824 1 Li pz 15 -1.136558 1 Li px - 76 -1.026115 5 Li pz 132 1.019859 7 Li px - 134 0.941025 7 Li pz 74 -0.914467 5 Li px - 73 -0.904065 5 Li s 13 0.809746 1 Li pz + 105 -1.407695 6 Li pz 103 1.375586 6 Li px + 17 1.099081 1 Li pz 15 -1.091774 1 Li px + 76 -1.050543 5 Li pz 132 1.043401 7 Li px + 134 0.965940 7 Li pz 74 -0.942563 5 Li px + 73 -0.929983 5 Li s 13 0.831675 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.021397D-02 - MO Center= -9.8D-01, 6.1D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.002233D-02 + MO Center= -9.5D-01, 5.3D-01, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.152295 1 Li s 73 -5.989109 5 Li s - 131 -5.990162 7 Li s 10 3.518176 1 Li s - 76 -1.725180 5 Li pz 102 1.731798 6 Li s - 132 -1.717905 7 Li px 134 1.469994 7 Li pz - 74 1.457757 5 Li px 69 -1.251794 5 Li s + 14 8.840807 1 Li s 73 -5.318214 5 Li s + 131 -5.328975 7 Li s 10 3.543781 1 Li s + 102 1.685872 6 Li s 76 -1.608901 5 Li pz + 132 -1.606265 7 Li px 134 1.345167 7 Li pz + 74 1.333718 5 Li px 69 -1.274689 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.759535D-02 - MO Center= -1.1D-01, -1.6D+00, -1.2D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.757519D-02 + MO Center= -3.6D-02, -1.5D+00, -4.7D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.331863 1 Li s 73 -7.961636 5 Li s - 131 -7.965826 7 Li s 102 5.414388 6 Li s - 134 1.688814 7 Li pz 74 1.670197 5 Li px - 15 -1.542861 1 Li px 16 1.540483 1 Li py - 17 -1.502969 1 Li pz 76 -1.101396 5 Li pz + 14 10.853788 1 Li s 73 -8.031432 5 Li s + 131 -8.036402 7 Li s 102 5.032911 6 Li s + 134 1.704320 7 Li pz 74 1.685055 5 Li px + 16 1.466577 1 Li py 15 -1.345422 1 Li px + 17 -1.309102 1 Li pz 76 -1.145097 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.522468D-02 - MO Center= -4.7D-02, -4.4D-01, -3.2D-02, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.523420D-02 + MO Center= -1.9D-01, -3.5D-01, -1.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.477305 6 Li s 14 -12.630614 1 Li s - 131 -4.875632 7 Li s 73 -4.776980 5 Li s - 103 -4.063778 6 Li px 105 -4.022964 6 Li pz - 15 -3.453208 1 Li px 17 -3.314446 1 Li pz - 10 -2.960421 1 Li s 98 2.583317 6 Li s + 102 22.223663 6 Li s 14 -12.464054 1 Li s + 131 -4.846148 7 Li s 73 -4.740503 5 Li s + 103 -3.973883 6 Li px 105 -3.932894 6 Li pz + 15 -3.409396 1 Li px 17 -3.269620 1 Li pz + 10 -2.969840 1 Li s 98 2.622939 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.349395D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.319991D-02 + MO Center= -1.2D+00, -3.2D+00, -1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.133805 5 Li s 17 -4.981790 1 Li pz - 131 4.951345 7 Li s 15 4.847065 1 Li px - 103 -1.719949 6 Li px 105 1.680512 6 Li pz - 74 1.062562 5 Li px 134 -1.025014 7 Li pz - 72 0.786273 5 Li pz 128 -0.787849 7 Li px + 73 -5.106532 5 Li s 17 -4.999467 1 Li pz + 131 4.915250 7 Li s 15 4.864225 1 Li px + 103 -1.764765 6 Li px 105 1.725477 6 Li pz + 74 1.123311 5 Li px 134 -1.083784 7 Li pz + 72 0.823996 5 Li pz 128 -0.825498 7 Li px - Vector 28 Occ=0.000000D+00 E=-5.041186D-02 - MO Center= -7.3D-02, -1.4D+00, -7.0D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.993397D-02 + MO Center= -8.0D-02, -1.5D+00, -8.5D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.145427 1 Li pz 15 4.030498 1 Li px - 73 -3.812141 5 Li s 131 3.682375 7 Li s - 133 -1.549718 7 Li py 75 1.530774 5 Li py - 103 -1.055539 6 Li px 132 -1.036118 7 Li px - 76 1.025906 5 Li pz 105 1.009599 6 Li pz + 17 -4.384434 1 Li pz 73 -4.358753 5 Li s + 15 4.263530 1 Li px 131 4.225371 7 Li s + 133 -1.580336 7 Li py 75 1.563577 5 Li py + 103 -1.062751 6 Li px 132 -1.023477 7 Li px + 76 1.010287 5 Li pz 105 1.011557 6 Li pz - Vector 29 Occ=0.000000D+00 E=-4.699034D-02 - MO Center= -2.3D-01, -1.4D+00, -2.3D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.670135D-02 + MO Center= -1.6D-01, -1.5D+00, -1.6D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.955172 6 Li s 73 -6.005306 5 Li s - 131 -5.891004 7 Li s 14 3.012049 1 Li s - 76 -2.032153 5 Li pz 132 -2.041156 7 Li px - 16 1.430786 1 Li py 103 -1.375058 6 Li px - 98 1.361146 6 Li s 105 -1.346012 6 Li pz + 102 8.439718 6 Li s 73 -5.471155 5 Li s + 131 -5.390216 7 Li s 14 2.476165 1 Li s + 132 -1.891192 7 Li px 76 -1.879267 5 Li pz + 98 1.399646 6 Li s 16 1.328631 1 Li py + 103 -1.273453 6 Li px 105 -1.244630 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.415845D-02 - MO Center= -6.0D-01, -2.0D+00, -6.1D-01, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.383789D-02 + MO Center= -6.6D-01, -2.0D+00, -6.7D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.222171 1 Li s 102 -11.240139 6 Li s - 73 -10.093375 5 Li s 131 -10.108614 7 Li s - 16 5.621495 1 Li py 15 3.707367 1 Li px - 17 3.706172 1 Li pz 103 1.904711 6 Li px - 76 -1.870021 5 Li pz 105 1.877320 6 Li pz + 14 33.036386 1 Li s 73 -10.994566 5 Li s + 131 -10.998734 7 Li s 102 -10.256688 6 Li s + 16 5.672094 1 Li py 15 3.722700 1 Li px + 17 3.716391 1 Li pz 76 -2.010531 5 Li pz + 132 -1.969116 7 Li px 10 1.882116 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.701070D-02 - MO Center= 2.1D-01, -1.7D+00, 2.6D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.633608D-02 + MO Center= 1.3D-01, -1.6D+00, 1.9D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.636440 6 Li s 73 -5.149764 5 Li s - 131 -4.537907 7 Li s 76 -2.712179 5 Li pz - 104 2.667788 6 Li py 132 -2.672380 7 Li px - 10 1.783517 1 Li s 16 -1.655540 1 Li py - 98 -1.644722 6 Li s 15 1.220251 1 Li px + 102 9.736769 6 Li s 73 -4.368745 5 Li s + 131 -3.701674 7 Li s 76 -2.641100 5 Li pz + 104 2.638908 6 Li py 132 -2.607887 7 Li px + 14 -1.946497 1 Li s 16 -1.839360 1 Li py + 10 1.567686 1 Li s 98 -1.505782 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.638560D-02 - MO Center= -5.2D-01, -1.4D+00, -5.9D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.540068D-02 + MO Center= -4.8D-01, -1.3D+00, -5.6D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.507955 5 Li s 131 -43.413528 7 Li s - 17 18.116530 1 Li pz 15 -17.859500 1 Li px - 134 7.084970 7 Li pz 74 -7.048561 5 Li px - 75 -5.215111 5 Li py 133 5.163757 7 Li py - 76 4.236475 5 Li pz 132 -4.175587 7 Li px + 73 43.613533 5 Li s 131 -43.481112 7 Li s + 17 18.221404 1 Li pz 15 -17.969250 1 Li px + 74 -7.240349 5 Li px 134 7.262108 7 Li pz + 75 -5.065565 5 Li py 133 5.008983 7 Li py + 76 3.986749 5 Li pz 132 -3.922400 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.323191D-02 - MO Center= -9.1D-01, -1.5D+00, -7.8D-01, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.292217D-02 + MO Center= -8.8D-01, -1.5D+00, -7.5D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 66.137566 1 Li s 131 -30.126929 7 Li s - 73 -29.874168 5 Li s 16 6.846839 1 Li py - 134 6.305276 7 Li pz 74 6.089638 5 Li px - 102 -4.873008 6 Li s 76 -4.509049 5 Li pz - 132 -4.416045 7 Li px 17 2.709673 1 Li pz + 14 65.144370 1 Li s 131 -30.269550 7 Li s + 73 -29.928838 5 Li s 16 6.372403 1 Li py + 134 6.285997 7 Li pz 74 6.066594 5 Li px + 76 -4.529863 5 Li pz 132 -4.452451 7 Li px + 102 -3.753944 6 Li s 17 2.896444 1 Li pz - Vector 34 Occ=0.000000D+00 E=-3.262564D-02 - MO Center= 1.9D+00, -1.9D+00, 1.8D+00, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-3.213013D-02 + MO Center= 1.9D+00, -1.8D+00, 1.8D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.153648 6 Li px 105 -4.152821 6 Li pz - 131 4.117981 7 Li s 73 -2.978767 5 Li s - 74 -2.152520 5 Li px 134 1.927571 7 Li pz - 132 1.393693 7 Li px 53 1.325157 4 H s - 33 -1.299250 2 H s 99 -1.235732 6 Li px + 103 4.085607 6 Li px 105 -4.082652 6 Li pz + 74 -2.400230 5 Li px 134 2.213893 7 Li pz + 131 2.192020 7 Li s 15 -1.427624 1 Li px + 17 1.414280 1 Li pz 53 1.394624 4 H s + 33 -1.372457 2 H s 99 -1.273026 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.873192D-02 - MO Center= -1.0D+00, -1.0D+00, -8.8D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.857031D-02 + MO Center= -1.1D+00, -1.0D+00, -1.0D+00, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.572751 1 Li s 102 -40.187023 6 Li s - 15 8.562631 1 Li px 73 -7.732054 5 Li s - 17 7.447911 1 Li pz 103 7.216674 6 Li px - 105 6.814057 6 Li pz 131 -4.293050 7 Li s - 69 -2.135274 5 Li s 127 -2.075309 7 Li s + 14 51.975606 1 Li s 102 -39.357157 6 Li s + 15 8.299916 1 Li px 17 7.670359 1 Li pz + 73 -7.021846 5 Li s 103 7.014783 6 Li px + 105 6.750742 6 Li pz 131 -5.232347 7 Li s + 69 -2.160796 5 Li s 127 -2.118914 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.844581D-02 - MO Center= -1.5D+00, 3.1D-01, -1.6D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.807276D-02 + MO Center= -1.5D+00, 2.2D-01, -1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.830468 7 Li s 73 35.355669 5 Li s - 17 10.880595 1 Li pz 15 -9.916715 1 Li px - 76 6.839894 5 Li pz 132 -6.841780 7 Li px - 134 4.360134 7 Li pz 74 -4.180107 5 Li px - 75 -3.934430 5 Li py 133 3.923380 7 Li py + 131 -37.568182 7 Li s 73 37.368596 5 Li s + 17 11.226584 1 Li pz 15 -10.649810 1 Li px + 76 6.996089 5 Li pz 132 -6.967983 7 Li px + 134 4.591354 7 Li pz 74 -4.440111 5 Li px + 75 -4.086084 5 Li py 133 4.053422 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.498531D-02 - MO Center= 8.7D-01, -1.5D-01, 8.5D-01, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.471616D-02 + MO Center= 7.8D-01, -7.9D-02, 7.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.578113 6 Li s 10 9.300077 1 Li s - 14 -7.663574 1 Li s 98 -3.941143 6 Li s - 69 -3.756735 5 Li s 127 -3.767591 7 Li s - 131 -3.679822 7 Li s 73 -3.609575 5 Li s - 103 -3.262311 6 Li px 105 -3.226350 6 Li pz + 102 14.589219 6 Li s 14 -10.242467 1 Li s + 10 9.236226 1 Li s 69 -3.688476 5 Li s + 127 -3.700711 7 Li s 98 -3.571977 6 Li s + 103 -3.174662 6 Li px 105 -3.140881 6 Li pz + 131 -2.476041 7 Li s 73 -2.371766 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.205507D-02 - MO Center= -2.6D-01, -7.1D-01, -2.9D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.178121D-02 + MO Center= -1.4D-02, -6.7D-01, -4.0D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.266218 6 Li s 73 -18.036010 5 Li s - 131 -17.374859 7 Li s 14 10.996542 1 Li s - 10 -5.440048 1 Li s 103 -4.960741 6 Li px - 105 -4.904384 6 Li pz 76 -4.121806 5 Li pz - 132 -3.985257 7 Li px 16 3.217415 1 Li py + 102 28.418243 6 Li s 73 -18.658768 5 Li s + 131 -17.996330 7 Li s 14 9.104426 1 Li s + 103 -5.449304 6 Li px 105 -5.391759 6 Li pz + 10 -5.203854 1 Li s 76 -4.207162 5 Li pz + 132 -4.064284 7 Li px 16 3.199578 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.015127D-02 - MO Center= 6.7D-01, -2.2D-01, 6.4D-01, r^2= 4.6D+01 + Vector 39 Occ=0.000000D+00 E=-2.025144D-02 + MO Center= 7.7D-01, -2.8D-01, 7.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.261625 6 Li s 14 -14.974048 1 Li s - 98 7.334211 6 Li s 99 -3.031223 6 Li px - 101 -2.980290 6 Li pz 33 -2.919664 2 H s - 53 -2.918163 4 H s 43 2.600013 3 H s - 17 -2.506780 1 Li pz 15 -2.390662 1 Li px + 102 -16.951764 6 Li s 14 15.586242 1 Li s + 98 -7.414593 6 Li s 99 3.058392 6 Li px + 101 3.007539 6 Li pz 33 2.948129 2 H s + 53 2.942936 4 H s 17 2.577477 1 Li pz + 43 -2.495083 3 H s 15 2.449127 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.742238D-02 - MO Center= -3.5D-01, 1.2D+00, -3.4D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.700289D-02 + MO Center= -2.8D-01, 1.3D+00, -2.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.661585 7 Li s 73 17.289060 5 Li s - 17 7.737579 1 Li pz 15 -7.606206 1 Li px - 69 -6.342926 5 Li s 127 6.309091 7 Li s - 13 -4.348962 1 Li pz 11 4.270290 1 Li px - 134 3.381389 7 Li pz 74 -3.264132 5 Li px + 131 -17.830185 7 Li s 73 17.485731 5 Li s + 17 7.680310 1 Li pz 15 -7.552386 1 Li px + 69 -6.430247 5 Li s 127 6.392855 7 Li s + 13 -4.315980 1 Li pz 11 4.242242 1 Li px + 134 3.507224 7 Li pz 74 -3.392928 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.526586D-02 - MO Center= 8.3D-01, 1.5D+00, 8.2D-01, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.484196D-02 + MO Center= 7.8D-01, 1.4D+00, 7.7D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.661800 1 Li s 102 -14.196038 6 Li s - 73 -12.193288 5 Li s 131 -11.957894 7 Li s - 16 4.878334 1 Li py 74 3.284844 5 Li px - 134 3.260178 7 Li pz 98 -3.122330 6 Li s - 103 2.445984 6 Li px 105 2.430044 6 Li pz + 14 38.460931 1 Li s 102 -13.337608 6 Li s + 73 -13.018868 5 Li s 131 -12.771753 7 Li s + 16 4.859301 1 Li py 74 3.440015 5 Li px + 134 3.414123 7 Li pz 98 -3.097427 6 Li s + 103 2.291176 6 Li px 105 2.277292 6 Li pz - Vector 42 Occ=0.000000D+00 E= 3.322132D-03 - MO Center= -4.2D-01, -1.9D+00, -4.1D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.539816D-03 + MO Center= -4.2D-01, -2.0D+00, -4.0D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.138875 5 Li s 131 -21.143835 7 Li s - 17 10.782977 1 Li pz 15 -10.473182 1 Li px - 133 3.101691 7 Li py 75 -3.053011 5 Li py - 134 2.896552 7 Li pz 74 -2.855363 5 Li px - 33 -2.295762 2 H s 53 2.178568 4 H s + 73 21.517737 5 Li s 131 -21.445638 7 Li s + 17 10.881205 1 Li pz 15 -10.597757 1 Li px + 133 3.059307 7 Li py 134 3.049269 7 Li pz + 74 -3.019193 5 Li px 75 -3.025981 5 Li py + 33 -2.666979 2 H s 53 2.548533 4 H s - Vector 43 Occ=0.000000D+00 E= 4.165928D-03 - MO Center= -1.1D-01, -6.1D-01, -1.1D-01, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 4.239066D-03 + MO Center= 2.8D-02, -8.3D-01, 1.1D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.878137 1 Li s 102 -8.728433 6 Li s - 69 4.072300 5 Li s 127 4.002237 7 Li s - 10 -3.462598 1 Li s 73 -2.249024 5 Li s - 15 2.135679 1 Li px 128 1.937041 7 Li px - 72 1.892571 5 Li pz 53 -1.820537 4 H s + 102 10.652475 6 Li s 14 -8.275289 1 Li s + 69 -4.527751 5 Li s 127 -4.463301 7 Li s + 10 4.218312 1 Li s 53 2.342002 4 H s + 33 2.235696 2 H s 98 -2.177195 6 Li s + 15 -1.993160 1 Li px 128 -1.925699 7 Li px - Vector 44 Occ=0.000000D+00 E= 7.306113D-03 - MO Center= 2.9D-01, -2.3D+00, 2.7D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 6.800932D-03 + MO Center= 9.2D-02, -2.1D+00, 8.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.983195 1 Li s 73 -15.659420 5 Li s - 131 -15.539739 7 Li s 102 14.253135 6 Li s - 98 -7.647262 6 Li s 10 4.327116 1 Li s - 33 3.573561 2 H s 53 3.526109 4 H s - 76 -3.449745 5 Li pz 132 -3.396747 7 Li px + 14 19.548577 1 Li s 73 -15.351646 5 Li s + 131 -15.155266 7 Li s 102 12.732256 6 Li s + 98 -7.128796 6 Li s 76 -3.491346 5 Li pz + 10 3.473062 1 Li s 132 -3.435129 7 Li px + 33 3.310480 2 H s 53 3.270565 4 H s - Vector 45 Occ=0.000000D+00 E= 1.153471D-02 - MO Center= 9.6D-02, 9.0D-01, 6.9D-02, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.186564D-02 + MO Center= 1.4D-01, 9.0D-01, 1.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.542816 1 Li s 102 -11.801205 6 Li s - 73 -8.339900 5 Li s 131 -8.183564 7 Li s - 10 -4.903519 1 Li s 98 3.824221 6 Li s - 15 2.769006 1 Li px 17 2.656027 1 Li pz - 103 2.493880 6 Li px 105 2.471427 6 Li pz + 14 28.289524 1 Li s 102 -11.381990 6 Li s + 73 -8.917901 5 Li s 131 -8.777524 7 Li s + 10 -4.867674 1 Li s 98 3.868654 6 Li s + 15 2.848398 1 Li px 17 2.738295 1 Li pz + 103 2.462268 6 Li px 105 2.444079 6 Li pz - Vector 46 Occ=0.000000D+00 E= 1.351475D-02 - MO Center= -1.1D+00, -2.1D+00, -1.1D+00, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.353617D-02 + MO Center= -1.1D+00, -2.2D+00, -1.1D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.851682 5 Li s 13 1.681354 1 Li pz - 11 -1.639297 1 Li px 131 -1.600293 7 Li s - 105 1.478296 6 Li pz 103 -1.425354 6 Li px - 17 -1.016782 1 Li pz 15 0.997740 1 Li px - 72 0.913479 5 Li pz 128 -0.901210 7 Li px + 73 2.738110 5 Li s 131 -2.494883 7 Li s + 13 1.844650 1 Li pz 11 -1.792791 1 Li px + 105 1.684288 6 Li pz 103 -1.643838 6 Li px + 33 -1.220532 2 H s 53 1.203299 4 H s + 17 -0.915768 1 Li pz 15 0.882716 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.946709D-02 - MO Center= -2.1D-01, -1.4D+00, -1.7D-01, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.803463D-02 + MO Center= -2.2D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.750842 5 Li s 131 -13.691784 7 Li s - 33 -6.997269 2 H s 53 6.929534 4 H s - 15 -3.499809 1 Li px 127 3.453999 7 Li s - 17 3.432312 1 Li pz 69 -3.410288 5 Li s - 76 2.494257 5 Li pz 132 -2.468068 7 Li px + 73 10.776404 5 Li s 131 -10.816141 7 Li s + 33 -6.886607 2 H s 53 6.839832 4 H s + 127 3.365443 7 Li s 69 -3.319422 5 Li s + 15 -2.546995 1 Li px 17 2.502802 1 Li pz + 76 2.026467 5 Li pz 132 -2.027806 7 Li px - Vector 48 Occ=0.000000D+00 E= 2.014489D-02 - MO Center= -1.0D+00, -6.3D-01, -1.0D+00, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.019721D-02 + MO Center= -1.0D+00, -5.9D-01, -1.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.863713 1 Li s 131 -10.203038 7 Li s - 73 -9.864837 5 Li s 102 -5.351435 6 Li s - 10 -4.770933 1 Li s 17 3.756371 1 Li pz - 15 3.708620 1 Li px 16 3.651222 1 Li py - 132 -2.534809 7 Li px 76 -2.490538 5 Li pz + 14 27.360016 1 Li s 131 -10.384119 7 Li s + 73 -10.237040 5 Li s 102 -5.297775 6 Li s + 10 -4.978779 1 Li s 15 3.875698 1 Li px + 17 3.868837 1 Li pz 16 3.532357 1 Li py + 76 -2.560728 5 Li pz 132 -2.571506 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.660409D-02 - MO Center= -8.3D-02, -1.1D+00, -5.7D-02, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.658871D-02 + MO Center= -1.1D-02, -1.1D+00, 9.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.716188 6 Li s 14 -16.847666 1 Li s - 98 -9.519469 6 Li s 131 -4.324179 7 Li s - 73 -4.260425 5 Li s 103 -3.965708 6 Li px - 105 -3.857822 6 Li pz 10 3.500956 1 Li s - 69 3.265473 5 Li s 127 3.251734 7 Li s + 102 24.958665 6 Li s 14 -15.670663 1 Li s + 98 -9.892982 6 Li s 131 -5.003037 7 Li s + 73 -4.910223 5 Li s 103 -3.999169 6 Li px + 105 -3.892289 6 Li pz 10 3.672628 1 Li s + 69 3.222403 5 Li s 127 3.204150 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.724037D-02 - MO Center= -2.5D-01, -8.2D-01, -2.6D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.778955D-02 + MO Center= -1.7D-01, -8.5D-01, -1.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.010248 6 Li pz 101 -1.951697 6 Li pz - 103 -1.916236 6 Li px 99 1.862508 6 Li px - 73 1.513310 5 Li s 131 -1.462444 7 Li s - 74 1.320469 5 Li px 134 -1.305009 7 Li pz - 69 -1.282684 5 Li s 72 -1.260358 5 Li pz + 105 2.111996 6 Li pz 73 2.038667 5 Li s + 103 -2.026827 6 Li px 101 -1.986717 6 Li pz + 131 -1.975780 7 Li s 99 1.906847 6 Li px + 69 -1.438563 5 Li s 127 1.393456 7 Li s + 128 1.299513 7 Li px 72 -1.292591 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.260446D-02 - MO Center= -3.2D-01, -7.9D-01, -3.2D-01, r^2= 3.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.291652D-02 + MO Center= -3.1D-01, -8.4D-01, -3.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.131812 6 Li s 131 -4.650613 7 Li s - 73 -4.305154 5 Li s 14 3.611982 1 Li s - 98 3.423654 6 Li s 10 -2.247610 1 Li s - 100 1.979283 6 Li py 43 1.743415 3 H s - 72 -1.607100 5 Li pz 128 -1.602679 7 Li px + 102 5.910161 6 Li s 131 -4.386478 7 Li s + 73 -4.131981 5 Li s 98 3.365417 6 Li s + 14 2.335255 1 Li s 10 -2.055174 1 Li s + 100 2.011220 6 Li py 43 1.689884 3 H s + 72 -1.605432 5 Li pz 128 -1.598278 7 Li px - Vector 52 Occ=0.000000D+00 E= 3.952837D-02 - MO Center= -5.8D-01, -6.1D-01, -5.8D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.985470D-02 + MO Center= -5.9D-01, -5.2D-01, -6.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 32.279329 5 Li s 131 -32.193585 7 Li s - 17 11.389267 1 Li pz 15 -11.187803 1 Li px - 69 -4.633746 5 Li s 127 4.614932 7 Li s - 134 4.459226 7 Li pz 74 -4.393542 5 Li px - 76 4.263489 5 Li pz 132 -4.200443 7 Li px + 73 34.385561 5 Li s 131 -34.261644 7 Li s + 17 12.064456 1 Li pz 15 -11.866065 1 Li px + 69 -4.913557 5 Li s 127 4.896951 7 Li s + 134 4.855402 7 Li pz 74 -4.793686 5 Li px + 76 4.445348 5 Li pz 132 -4.373472 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.145243D-02 - MO Center= -6.5D-01, -2.2D+00, -6.5D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.178434D-02 + MO Center= -7.0D-01, -2.2D+00, -6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.680432 1 Li s 73 -14.603762 5 Li s - 131 -14.655086 7 Li s 102 -12.675220 6 Li s - 53 4.126413 4 H s 33 4.082549 2 H s - 10 -3.691058 1 Li s 98 -3.371506 6 Li s - 16 3.198526 1 Li py 15 2.951374 1 Li px + 14 42.848177 1 Li s 131 -15.254207 7 Li s + 73 -15.069728 5 Li s 102 -11.790583 6 Li s + 33 3.977244 2 H s 53 3.978302 4 H s + 10 -3.925847 1 Li s 98 -3.230309 6 Li s + 16 3.053633 1 Li py 17 3.027972 1 Li pz - Vector 54 Occ=0.000000D+00 E= 5.164488D-02 - MO Center= -9.0D-01, -7.5D-01, -8.9D-01, r^2= 2.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.125777D-02 + MO Center= -8.4D-01, -7.6D-01, -8.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.257392 1 Li s 102 -5.481158 6 Li s - 131 5.061844 7 Li s 73 4.909413 5 Li s - 14 -4.751091 1 Li s 98 4.734350 6 Li s - 53 -3.430916 4 H s 33 -3.375894 2 H s - 12 3.128838 1 Li py 127 -2.923640 7 Li s + 10 5.674641 1 Li s 102 -5.290993 6 Li s + 98 5.128171 6 Li s 131 5.011830 7 Li s + 14 -4.844956 1 Li s 73 4.844375 5 Li s + 53 -3.967422 4 H s 33 -3.925559 2 H s + 12 3.025517 1 Li py 127 -2.500527 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.220365D-02 - MO Center= -3.3D-01, -1.6D+00, -3.3D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.220643D-02 + MO Center= -3.6D-01, -1.6D+00, -3.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.059754 1 Li s 131 -10.950912 7 Li s - 73 -10.869653 5 Li s 10 -10.004414 1 Li s - 33 -5.760325 2 H s 53 -5.787601 4 H s - 69 5.034002 5 Li s 127 5.035218 7 Li s - 98 4.312512 6 Li s 16 2.313786 1 Li py + 14 23.759984 1 Li s 73 -11.040633 5 Li s + 131 -11.090313 7 Li s 10 -9.926717 1 Li s + 33 -5.841907 2 H s 53 -5.814985 4 H s + 69 5.217930 5 Li s 127 5.230665 7 Li s + 98 3.949593 6 Li s 16 2.353451 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.741366D-02 - MO Center= 9.9D-02, -6.0D-01, 7.9D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.730451D-02 + MO Center= 7.4D-02, -6.4D-01, 5.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.638918 5 Li s 131 -10.475458 7 Li s - 33 -4.568864 2 H s 53 4.548509 4 H s - 69 -4.191902 5 Li s 127 4.120987 7 Li s - 17 2.706660 1 Li pz 15 -2.686443 1 Li px - 76 2.352994 5 Li pz 132 -2.308433 7 Li px + 73 10.090567 5 Li s 131 -9.908146 7 Li s + 33 -4.702902 2 H s 53 4.690301 4 H s + 69 -4.057309 5 Li s 127 3.976471 7 Li s + 15 -2.411056 1 Li px 17 2.419623 1 Li pz + 76 2.288684 5 Li pz 132 -2.242415 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.495670D-02 - MO Center= -6.8D-01, -1.4D+00, -6.9D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.461835D-02 + MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.283071 2 H s 53 7.274104 4 H s - 14 -5.889152 1 Li s 102 5.912409 6 Li s - 10 -5.466330 1 Li s 11 -2.618070 1 Li px - 13 -2.537524 1 Li pz 127 -2.145115 7 Li s - 69 -2.090782 5 Li s 94 -1.354491 6 Li s + 33 7.279794 2 H s 53 7.262078 4 H s + 102 5.960393 6 Li s 14 -5.762106 1 Li s + 10 -5.675457 1 Li s 11 -2.622912 1 Li px + 13 -2.567004 1 Li pz 127 -2.097220 7 Li s + 69 -2.070911 5 Li s 94 -1.399714 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.057818D-02 + Vector 58 Occ=0.000000D+00 E= 7.980070D-02 + MO Center= 5.0D-01, 3.5D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.598614 6 Li s 14 -8.322120 1 Li s + 150 -5.145626 8 H s 43 4.991573 3 H s + 73 -4.719978 5 Li s 131 -4.373434 7 Li s + 103 -2.792978 6 Li px 105 -2.761050 6 Li pz + 149 2.690637 8 H s 42 -2.676364 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.127207D-02 MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.912671 5 Li s 131 -6.673687 7 Li s - 69 -5.793377 5 Li s 127 5.785021 7 Li s - 13 -4.058213 1 Li pz 11 3.959848 1 Li px - 17 3.395068 1 Li pz 15 -3.291913 1 Li px - 130 -2.058240 7 Li pz 70 2.026087 5 Li px + 73 6.628889 5 Li s 131 -6.627984 7 Li s + 69 -5.918763 5 Li s 127 5.925456 7 Li s + 13 -4.078802 1 Li pz 11 3.976049 1 Li px + 15 -3.257656 1 Li px 17 3.262009 1 Li pz + 130 -2.132409 7 Li pz 70 2.103512 5 Li px - Vector 59 Occ=0.000000D+00 E= 8.148433D-02 - MO Center= 5.0D-01, 3.5D+00, 5.1D-01, r^2= 1.4D+01 + Vector 60 Occ=0.000000D+00 E= 9.287048D-02 + MO Center= 2.0D-01, -8.2D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.814284 6 Li s 14 -7.718471 1 Li s - 150 -5.146890 8 H s 43 5.000752 3 H s - 131 -4.469621 7 Li s 73 -4.419451 5 Li s - 42 -2.707201 3 H s 149 2.716694 8 H s - 103 -2.688772 6 Li px 105 -2.673647 6 Li pz + 14 10.157417 1 Li s 98 -6.288757 6 Li s + 10 4.929117 1 Li s 131 -4.353071 7 Li s + 73 -4.239707 5 Li s 53 2.912702 4 H s + 33 2.865809 2 H s 69 -2.832640 5 Li s + 127 -2.730497 7 Li s 99 1.980816 6 Li px - Vector 60 Occ=0.000000D+00 E= 9.323852D-02 - MO Center= 2.0D-01, -8.0D-01, 1.6D-01, r^2= 1.9D+01 + Vector 61 Occ=0.000000D+00 E= 1.094581D-01 + MO Center= -5.9D-01, -6.8D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.145297 1 Li s 98 -6.472097 6 Li s - 10 4.908580 1 Li s 131 -4.441952 7 Li s - 73 -4.329459 5 Li s 53 2.885765 4 H s - 33 2.843563 2 H s 69 -2.740968 5 Li s - 127 -2.648608 7 Li s 99 2.041163 6 Li px + 131 -1.945493 7 Li s 73 1.892484 5 Li s + 33 1.498812 2 H s 53 -1.478324 4 H s + 52 1.059403 4 H s 32 -1.050224 2 H s + 13 -0.863533 1 Li pz 11 0.840683 1 Li px + 17 0.749036 1 Li pz 15 -0.744791 1 Li px - Vector 61 Occ=0.000000D+00 E= 1.103819D-01 - MO Center= -6.1D-01, -6.7D-01, -6.0D-01, r^2= 1.3D+01 + Vector 62 Occ=0.000000D+00 E= 1.196474D-01 + MO Center= -2.0D-01, -1.1D+00, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.850452 7 Li s 73 1.804567 5 Li s - 33 1.280565 2 H s 53 -1.273931 4 H s - 52 1.038520 4 H s 32 -1.028459 2 H s - 13 -0.821543 1 Li pz 11 0.801453 1 Li px - 15 -0.700426 1 Li px 17 0.699831 1 Li pz + 14 4.190554 1 Li s 53 2.916273 4 H s + 33 2.840511 2 H s 102 -2.765631 6 Li s + 69 -1.196128 5 Li s 127 -1.199741 7 Li s + 94 -1.075288 6 Li s 15 0.836086 1 Li px + 17 0.799499 1 Li pz 68 -0.775506 5 Li pz - Vector 62 Occ=0.000000D+00 E= 1.191860D-01 - MO Center= -1.8D-01, -1.1D+00, -1.9D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 1.282973D-01 + MO Center= -5.1D-02, -1.1D+00, -6.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.191695 1 Li s 53 2.815322 4 H s - 102 -2.787525 6 Li s 33 2.680861 2 H s - 69 -1.179942 5 Li s 127 -1.177688 7 Li s - 94 -1.070952 6 Li s 15 0.831374 1 Li px - 17 0.795444 1 Li pz 68 -0.776777 5 Li pz + 33 5.017769 2 H s 53 -4.930316 4 H s + 13 -1.490846 1 Li pz 11 1.452873 1 Li px + 123 -0.683995 7 Li s 65 0.677441 5 Li s + 95 0.666604 6 Li px 97 -0.669358 6 Li pz + 124 -0.651700 7 Li px 68 0.640776 5 Li pz - Vector 63 Occ=0.000000D+00 E= 1.264849D-01 - MO Center= -3.6D-02, -1.1D+00, -4.8D-02, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.455836D-01 + MO Center= -5.3D-01, -9.5D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.075668 2 H s 53 -4.974255 4 H s - 13 -1.476923 1 Li pz 11 1.435711 1 Li px - 123 -0.653961 7 Li s 65 0.647609 5 Li s - 95 0.641626 6 Li px 97 -0.641835 6 Li pz - 124 -0.638020 7 Li px 68 0.623936 5 Li pz + 10 1.725579 1 Li s 98 -1.712527 6 Li s + 53 1.685957 4 H s 33 1.671553 2 H s + 69 -1.269052 5 Li s 127 -1.260987 7 Li s + 6 -0.806174 1 Li s 99 0.688427 6 Li px + 101 0.683031 6 Li pz 7 -0.619672 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.454241D-01 - MO Center= -5.5D-01, -9.4D-01, -5.5D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.538490D-01 + MO Center= -6.7D-01, -7.3D-01, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.791359 1 Li s 53 1.618624 4 H s - 33 1.607661 2 H s 98 -1.570300 6 Li s - 69 -1.305986 5 Li s 127 -1.295984 7 Li s - 6 -0.793486 1 Li s 99 0.641707 6 Li px - 101 0.636658 6 Li pz 86 0.610946 5 Li dyy + 73 4.131983 5 Li s 131 -4.084827 7 Li s + 33 -3.341278 2 H s 53 3.310165 4 H s + 17 1.840880 1 Li pz 15 -1.813073 1 Li px + 69 -1.428116 5 Li s 127 1.417839 7 Li s + 65 -0.841093 5 Li s 123 0.844741 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.544324D-01 - MO Center= -6.9D-01, -7.2D-01, -6.7D-01, r^2= 1.7D+01 + Vector 66 Occ=0.000000D+00 E= 1.679012D-01 + MO Center= -5.1D-01, -7.6D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.165462 5 Li s 131 -4.127689 7 Li s - 33 -3.234470 2 H s 53 3.219385 4 H s - 17 1.862148 1 Li pz 15 -1.832809 1 Li px - 69 -1.330812 5 Li s 127 1.316671 7 Li s - 85 -0.845538 5 Li dxz 143 0.839121 7 Li dxz + 10 4.446586 1 Li s 98 -3.650737 6 Li s + 33 2.966565 2 H s 53 2.937327 4 H s + 69 -1.824949 5 Li s 127 -1.825877 7 Li s + 102 1.284518 6 Li s 84 1.094196 5 Li dxy + 145 1.088992 7 Li dyz 12 1.078979 1 Li py - Vector 66 Occ=0.000000D+00 E= 1.681564D-01 - MO Center= -5.3D-01, -7.6D-01, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.655502 1 Li s 98 -3.706756 6 Li s - 33 2.842089 2 H s 53 2.818187 4 H s - 69 -1.839844 5 Li s 127 -1.839891 7 Li s - 102 1.178834 6 Li s 12 1.142105 1 Li py - 84 1.103786 5 Li dxy 145 1.097463 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.749931D-01 + Vector 67 Occ=0.000000D+00 E= 1.763049D-01 MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -0.934188 6 Li dyz 113 0.918480 6 Li dxy - 142 0.877533 7 Li dxy 87 -0.866408 5 Li dyz - 131 -0.825654 7 Li s 73 0.806486 5 Li s - 84 -0.625762 5 Li dxy 145 0.618088 7 Li dyz - 33 0.611164 2 H s 13 -0.595870 1 Li pz + 116 0.933511 6 Li dyz 113 -0.918357 6 Li dxy + 142 -0.888398 7 Li dxy 87 0.878655 5 Li dyz + 131 0.794070 7 Li s 73 -0.775760 5 Li s + 84 0.617398 5 Li dxy 145 -0.606267 7 Li dyz + 13 0.582124 1 Li pz 11 -0.573251 1 Li px - Vector 68 Occ=0.000000D+00 E= 1.974437D-01 - MO Center= -1.1D-01, -8.3D-01, -1.1D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.981803D-01 + MO Center= -1.4D-01, -8.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.947095 6 Li s 10 3.554466 1 Li s - 14 -3.064367 1 Li s 98 -2.655302 6 Li s - 33 1.701619 2 H s 53 1.689959 4 H s - 69 -1.075641 5 Li s 127 -1.061045 7 Li s - 11 0.891278 1 Li px 6 -0.883005 1 Li s + 102 4.824111 6 Li s 10 3.503666 1 Li s + 14 -3.307405 1 Li s 98 -2.551682 6 Li s + 33 1.730958 2 H s 53 1.712327 4 H s + 69 -1.075690 5 Li s 127 -1.066821 7 Li s + 6 -0.916661 1 Li s 11 0.902292 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.104157D-01 - MO Center= 5.8D-02, -1.3D+00, 5.6D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.106785D-01 + MO Center= 6.4D-02, -1.3D+00, 6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.681303 1 Li s 33 4.346736 2 H s - 53 4.320713 4 H s 69 -3.118255 5 Li s - 127 -3.115086 7 Li s 73 -2.540412 5 Li s - 131 -2.520330 7 Li s 98 -2.185597 6 Li s - 10 2.157200 1 Li s 114 1.556472 6 Li dxz + 14 6.402055 1 Li s 33 4.490584 2 H s + 53 4.453798 4 H s 69 -3.098548 5 Li s + 127 -3.103802 7 Li s 73 -2.520529 5 Li s + 131 -2.494705 7 Li s 98 -2.218224 6 Li s + 10 2.066142 1 Li s 114 1.574966 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.208507D-01 - MO Center= 3.5D-01, -1.2D+00, 3.3D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.214578D-01 + MO Center= 3.9D-01, -1.2D+00, 3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.784584 6 Li s 14 5.420689 1 Li s - 131 -3.079646 7 Li s 73 -3.002304 5 Li s - 53 2.584767 4 H s 33 2.535219 2 H s - 69 1.510994 5 Li s 99 1.501586 6 Li px - 101 1.497563 6 Li pz 127 1.497588 7 Li s + 98 -6.028660 6 Li s 14 5.716206 1 Li s + 131 -3.365311 7 Li s 73 -3.297972 5 Li s + 53 2.855948 4 H s 33 2.820623 2 H s + 99 1.527627 6 Li px 101 1.520588 6 Li pz + 69 1.498121 5 Li s 127 1.485001 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.245348D-01 - MO Center= -4.1D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.249972D-01 + MO Center= -4.0D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.668970 5 Li s 131 -2.590248 7 Li s - 33 -2.383940 2 H s 53 2.346034 4 H s - 17 1.741777 1 Li pz 15 -1.729392 1 Li px - 127 -1.160730 7 Li s 69 1.123448 5 Li s - 84 0.979712 5 Li dxy 145 -0.982997 7 Li dyz + 73 2.809567 5 Li s 131 -2.721564 7 Li s + 33 -2.415702 2 H s 53 2.357803 4 H s + 17 1.793143 1 Li pz 15 -1.780613 1 Li px + 127 -1.109461 7 Li s 69 1.085361 5 Li s + 84 0.987904 5 Li dxy 145 -0.990266 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.455180D-01 - MO Center= -2.4D-01, -1.2D+00, -1.4D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.449100D-01 + MO Center= -3.1D-01, -1.2D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.211031 2 H s 53 -3.037983 4 H s - 73 -2.505054 5 Li s 32 2.290665 2 H s - 131 2.271905 7 Li s 52 -2.084158 4 H s - 127 -2.019551 7 Li s 69 2.002084 5 Li s - 97 -1.139447 6 Li pz 124 -1.140097 7 Li px + 98 -5.295122 6 Li s 33 5.186204 2 H s + 53 5.099396 4 H s 14 2.857282 1 Li s + 6 -1.926238 1 Li s 99 1.309720 6 Li px + 101 1.304025 6 Li pz 9 -0.995994 1 Li pz + 7 -0.982595 1 Li px 32 0.969673 2 H s - Vector 73 Occ=0.000000D+00 E= 2.458928D-01 - MO Center= -2.3D-01, -1.3D+00, -3.4D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.472882D-01 + MO Center= -1.9D-01, -1.3D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.492909 4 H s 98 -5.359737 6 Li s - 33 4.643846 2 H s 14 2.990867 1 Li s - 6 -1.927672 1 Li s 99 1.384337 6 Li px - 131 -1.276324 7 Li s 101 1.260499 6 Li pz - 52 1.126734 4 H s 7 -1.103474 1 Li px + 53 -3.675190 4 H s 33 3.584392 2 H s + 32 2.322370 2 H s 52 -2.330891 4 H s + 73 -2.265510 5 Li s 131 2.266682 7 Li s + 69 2.034774 5 Li s 127 -2.024317 7 Li s + 97 -1.169847 6 Li pz 95 1.145588 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.610962D-01 - MO Center= -7.9D-01, -1.2D+00, -7.7D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.609855D-01 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.358284 4 H s 32 1.307043 2 H s - 24 1.256673 1 Li dxx 29 -1.260704 1 Li dzz - 127 0.893268 7 Li s 69 -0.864544 5 Li s - 128 0.635474 7 Li px 72 -0.626619 5 Li pz - 146 -0.619102 7 Li dzz 83 0.615564 5 Li dxx + 52 -1.242057 4 H s 24 1.201722 1 Li dxx + 29 -1.204171 1 Li dzz 32 1.192820 2 H s + 127 1.010806 7 Li s 69 -0.986307 5 Li s + 128 0.671891 7 Li px 72 -0.664724 5 Li pz + 83 0.645943 5 Li dxx 146 -0.647993 7 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.727436D-01 - MO Center= -4.6D-01, -9.9D-01, -4.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.717742D-01 + MO Center= -4.6D-01, -9.7D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.053293 1 Li s 102 -4.788864 6 Li s - 131 -2.120668 7 Li s 73 -2.106889 5 Li s - 33 -1.890056 2 H s 10 1.861182 1 Li s - 53 -1.859377 4 H s 25 1.223217 1 Li dxy - 28 1.213335 1 Li dyz 98 1.069208 6 Li s + 14 9.339255 1 Li s 102 -4.718752 6 Li s + 131 -2.285731 7 Li s 73 -2.269557 5 Li s + 33 -1.611289 2 H s 10 1.595420 1 Li s + 53 -1.575503 4 H s 25 1.254548 1 Li dxy + 28 1.246274 1 Li dyz 113 1.017415 6 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.855879D-01 - MO Center= 2.5D-01, -9.3D-01, 2.3D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.853802D-01 + MO Center= 2.3D-01, -9.3D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.469972 1 Li s 33 4.724187 2 H s - 53 4.718621 4 H s 94 -4.588770 6 Li s - 73 -4.350148 5 Li s 131 -4.342402 7 Li s - 32 4.232512 2 H s 52 4.176495 4 H s - 102 3.101031 6 Li s 95 3.004500 6 Li px + 14 5.635235 1 Li s 33 4.698549 2 H s + 53 4.666313 4 H s 94 -4.527006 6 Li s + 32 4.301898 2 H s 52 4.240102 4 H s + 73 -4.025783 5 Li s 131 -4.003244 7 Li s + 102 3.245903 6 Li s 95 2.932826 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.101586D-01 - MO Center= 1.4D-02, -1.2D+00, -8.2D-03, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 3.098712D-01 + MO Center= 9.4D-03, -1.1D+00, -2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.711445 1 Li s 102 -8.773353 6 Li s - 10 -6.673224 1 Li s 6 -3.736787 1 Li s - 94 3.638663 6 Li s 98 3.401228 6 Li s - 7 -3.225145 1 Li px 9 -3.146254 1 Li pz - 97 -2.863054 6 Li pz 95 -2.795544 6 Li px + 14 13.889109 1 Li s 102 -8.773057 6 Li s + 10 -6.699218 1 Li s 6 -3.724270 1 Li s + 94 3.634573 6 Li s 98 3.522527 6 Li s + 7 -3.255048 1 Li px 9 -3.123918 1 Li pz + 97 -2.937486 6 Li pz 73 -2.851851 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.125072D-01 - MO Center= -1.5D-01, -1.2D+00, -1.7D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.103786D-01 + MO Center= -1.7D-01, -1.1D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.607747 7 Li s 73 7.513778 5 Li s - 53 6.115117 4 H s 33 -6.005522 2 H s - 52 5.224689 4 H s 32 -5.170674 2 H s - 68 -3.210719 5 Li pz 65 -3.152057 5 Li s - 124 3.164445 7 Li px 123 3.137868 7 Li s + 131 -7.481111 7 Li s 73 7.277489 5 Li s + 53 5.959903 4 H s 33 -5.819703 2 H s + 52 5.263146 4 H s 32 -5.181986 2 H s + 123 3.201540 7 Li s 65 -3.160557 5 Li s + 68 -3.166374 5 Li pz 124 3.137992 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.430275D-01 - MO Center= 7.4D-02, -3.3D-01, 7.5D-02, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.432029D-01 + MO Center= 6.8D-02, -3.5D-01, 7.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.558748 6 Li s 131 -3.105276 7 Li s - 73 -3.069775 5 Li s 26 2.870345 1 Li dxz - 65 2.848358 5 Li s 123 2.858433 7 Li s - 94 -2.614327 6 Li s 10 -2.433050 1 Li s - 127 2.008197 7 Li s 69 1.987943 5 Li s + 102 7.749930 6 Li s 131 -3.324278 7 Li s + 73 -3.280614 5 Li s 26 2.864995 1 Li dxz + 65 2.836633 5 Li s 123 2.848773 7 Li s + 94 -2.664285 6 Li s 10 -2.361811 1 Li s + 98 -2.033433 6 Li s 127 1.984973 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.551263D-01 - MO Center= -2.5D-03, 1.7D+00, 1.0D-02, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.556692D-01 + MO Center= 1.4D-02, 1.8D+00, 3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.580270 1 Li s 73 -4.231313 5 Li s - 131 -4.164959 7 Li s 6 -2.731961 1 Li s - 10 -2.130805 1 Li s 127 1.953377 7 Li s - 69 1.930558 5 Li s 65 1.809803 5 Li s - 123 1.798794 7 Li s 33 -1.759777 2 H s + 14 9.726403 1 Li s 73 -4.403590 5 Li s + 131 -4.374321 7 Li s 6 -2.653942 1 Li s + 127 1.965560 7 Li s 10 -1.937523 1 Li s + 69 1.928733 5 Li s 65 1.895483 5 Li s + 123 1.897466 7 Li s 33 -1.720558 2 H s - Vector 81 Occ=0.000000D+00 E= 3.594811D-01 - MO Center= -7.2D-01, -8.6D-01, -7.4D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.591037D-01 + MO Center= -7.0D-01, -8.1D-01, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.667087 5 Li s 131 -6.610002 7 Li s - 17 2.422690 1 Li pz 9 -2.371961 1 Li pz - 15 -2.376329 1 Li px 7 2.317185 1 Li px - 28 -1.932128 1 Li dyz 25 1.905136 1 Li dxy - 65 -1.907563 5 Li s 69 -1.861652 5 Li s + 73 7.389397 5 Li s 131 -7.309805 7 Li s + 17 2.641367 1 Li pz 15 -2.589425 1 Li px + 9 -2.465188 1 Li pz 7 2.407575 1 Li px + 65 -2.043439 5 Li s 123 1.971092 7 Li s + 69 -1.918096 5 Li s 28 -1.907480 1 Li dyz - Vector 82 Occ=0.000000D+00 E= 3.675180D-01 - MO Center= -3.5D-01, -1.8D-01, -2.2D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.687422D-01 + MO Center= -4.2D-01, -2.9D-01, -3.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.715397 1 Li s 14 -2.385351 1 Li s - 6 2.238649 1 Li s 98 -1.846667 6 Li s - 33 1.372353 2 H s 102 1.336474 6 Li s - 27 -1.268563 1 Li dyy 53 1.273771 4 H s - 123 1.207888 7 Li s 65 1.079970 5 Li s + 10 2.993924 1 Li s 6 2.455954 1 Li s + 14 -2.084969 1 Li s 98 -1.959742 6 Li s + 33 1.651885 2 H s 27 -1.354099 1 Li dyy + 53 1.338180 4 H s 102 1.047191 6 Li s + 123 1.050324 7 Li s 73 0.913112 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.693296D-01 - MO Center= -4.0D-01, -6.1D-01, -5.0D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.694857D-01 + MO Center= -2.7D-01, -6.5D-01, -6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.277020 7 Li s 73 8.204016 5 Li s - 17 2.395856 1 Li pz 15 -2.344028 1 Li px - 53 -2.175565 4 H s 33 2.096556 2 H s - 123 1.759988 7 Li s 65 -1.749645 5 Li s - 9 -1.723926 1 Li pz 7 1.658118 1 Li px + 131 -8.290120 7 Li s 73 8.180676 5 Li s + 17 2.393748 1 Li pz 15 -2.312879 1 Li px + 53 -2.133747 4 H s 33 1.922929 2 H s + 9 -1.679919 1 Li pz 65 -1.643380 5 Li s + 123 1.576499 7 Li s 7 1.559973 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.821402D-01 - MO Center= -2.7D-01, -9.1D-01, -2.5D-01, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.825741D-01 + MO Center= -3.3D-01, -1.0D+00, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.217989 1 Li s 102 -4.068245 6 Li s - 73 -3.958000 5 Li s 131 -3.932433 7 Li s - 32 1.632824 2 H s 52 1.617490 4 H s - 94 -1.228201 6 Li s 98 -1.228370 6 Li s - 16 1.218696 1 Li py 15 0.989327 1 Li px + 14 12.490964 1 Li s 73 -4.151598 5 Li s + 131 -4.128596 7 Li s 102 -3.915384 6 Li s + 32 1.581455 2 H s 52 1.566394 4 H s + 94 -1.444860 6 Li s 16 1.211713 1 Li py + 98 -1.140088 6 Li s 15 1.020548 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.859364D-01 - MO Center= 1.2D-02, -9.0D-01, -7.5D-03, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.873867D-01 + MO Center= -1.2D-01, -7.8D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.637525 7 Li s 73 1.581949 5 Li s - 33 1.052947 2 H s 53 -1.044728 4 H s - 66 -0.655479 5 Li px 126 0.649526 7 Li pz - 7 -0.645974 1 Li px 9 0.645424 1 Li pz - 88 0.568499 5 Li dzz 141 -0.569858 7 Li dxx + 131 -2.084876 7 Li s 73 2.053979 5 Li s + 33 1.259948 2 H s 53 -1.243511 4 H s + 9 0.855932 1 Li pz 7 -0.849452 1 Li px + 66 -0.768194 5 Li px 126 0.766541 7 Li pz + 17 0.728538 1 Li pz 88 0.722940 5 Li dzz - Vector 86 Occ=0.000000D+00 E= 3.928860D-01 - MO Center= -1.8D-01, -3.4D-01, -1.8D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.939802D-01 + MO Center= -3.4D-02, -4.5D-01, -4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.177912 7 Li s 73 2.160519 5 Li s - 7 -1.302649 1 Li px 9 1.306050 1 Li pz - 65 -1.177914 5 Li s 123 1.161035 7 Li s - 83 1.132657 5 Li dxx 146 -1.132641 7 Li dzz - 66 -1.098691 5 Li px 126 1.096647 7 Li pz + 131 -1.930115 7 Li s 73 1.857484 5 Li s + 7 -1.110178 1 Li px 9 1.080829 1 Li pz + 65 -0.993703 5 Li s 83 0.983892 5 Li dxx + 123 0.975886 7 Li s 146 -0.975732 7 Li dzz + 66 -0.950870 5 Li px 126 0.954099 7 Li pz - Vector 87 Occ=0.000000D+00 E= 3.946292D-01 - MO Center= -3.3D-01, -1.2D+00, -3.3D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.951475D-01 + MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.930404 1 Li s 73 -2.867059 5 Li s - 131 -2.847233 7 Li s 33 -2.593715 2 H s - 53 -2.601428 4 H s 94 -2.392047 6 Li s - 112 2.019930 6 Li dxx 117 2.016530 6 Li dzz - 115 1.818761 6 Li dyy 7 -1.437799 1 Li px + 14 4.057288 1 Li s 33 -2.659831 2 H s + 53 -2.666830 4 H s 73 -2.577676 5 Li s + 131 -2.525015 7 Li s 94 -2.208884 6 Li s + 112 1.917804 6 Li dxx 117 1.913226 6 Li dzz + 115 1.743627 6 Li dyy 69 1.418218 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.999552D-01 - MO Center= -7.4D-02, -3.7D-01, -7.6D-02, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.998041D-01 + MO Center= -4.1D-02, -3.5D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.457978 2 H s 53 2.440127 4 H s - 14 2.142613 1 Li s 98 -1.906315 6 Li s - 94 -1.270399 6 Li s 26 1.079203 1 Li dxz - 102 -0.853864 6 Li s 67 0.848983 5 Li py - 125 0.852181 7 Li py 96 0.829434 6 Li py + 33 2.426489 2 H s 53 2.399264 4 H s + 98 -1.953451 6 Li s 14 1.925411 1 Li s + 94 -1.354346 6 Li s 26 1.081938 1 Li dxz + 125 0.856054 7 Li py 67 0.849487 5 Li py + 96 0.829456 6 Li py 114 -0.765774 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.064795D-01 - MO Center= 8.8D-02, -1.1D+00, 6.6D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.060846D-01 + MO Center= 9.5D-02, -1.0D+00, 7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.749612 1 Li s 102 -3.727104 6 Li s - 10 -1.200197 1 Li s 6 -1.183309 1 Li s - 96 1.171010 6 Li py 98 1.003785 6 Li s - 73 -0.945570 5 Li s 131 -0.931032 7 Li s - 65 -0.918061 5 Li s 123 -0.917188 7 Li s + 14 5.667266 1 Li s 102 -3.556548 6 Li s + 6 -1.199568 1 Li s 96 1.169671 6 Li py + 10 -1.151045 1 Li s 7 -0.988439 1 Li px + 73 -0.987741 5 Li s 9 -0.971190 1 Li pz + 131 -0.972862 7 Li s 98 0.942459 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.208058D-01 - MO Center= -7.9D-01, -9.8D-01, -7.8D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.216807D-01 + MO Center= -7.8D-01, -9.7D-01, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.741167 1 Li pz 7 2.683256 1 Li px - 33 -2.331216 2 H s 53 2.325736 4 H s - 146 1.924415 7 Li dzz 83 -1.906860 5 Li dxx - 126 -1.818872 7 Li pz 66 1.798841 5 Li px - 73 -1.720812 5 Li s 13 1.708201 1 Li pz + 9 -2.903752 1 Li pz 7 2.837050 1 Li px + 33 -2.157408 2 H s 53 2.146255 4 H s + 146 2.020445 7 Li dzz 83 -2.004135 5 Li dxx + 126 -1.944422 7 Li pz 66 1.927008 5 Li px + 73 -1.856097 5 Li s 131 1.840588 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.275437D-01 - MO Center= -4.8D-02, -1.4D+00, -4.9D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.269824D-01 + MO Center= -5.8D-02, -1.4D+00, -5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.093426 1 Li s 26 -4.339146 1 Li dxz - 7 -3.212782 1 Li px 9 -3.121687 1 Li pz - 95 -3.117252 6 Li px 97 -3.056097 6 Li pz - 114 2.738641 6 Li dxz 112 2.568720 6 Li dxx - 117 2.519716 6 Li dzz 73 -2.242253 5 Li s + 14 4.704619 1 Li s 26 -4.307046 1 Li dxz + 7 -3.135424 1 Li px 95 -3.074797 6 Li px + 9 -3.037487 1 Li pz 97 -3.016106 6 Li pz + 114 2.705747 6 Li dxz 112 2.549623 6 Li dxx + 117 2.501981 6 Li dzz 131 -2.211217 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.471391D-01 - MO Center= -8.1D-01, -1.7D+00, -8.0D-01, r^2= 7.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.461596D-01 + MO Center= -8.3D-01, -1.6D+00, -8.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.578830 1 Li s 131 -2.794596 7 Li s - 73 -2.769300 5 Li s 32 -2.149982 2 H s - 52 -2.057614 4 H s 8 -1.939399 1 Li py - 102 -1.812839 6 Li s 6 -1.236601 1 Li s - 26 1.218299 1 Li dxz 4 1.115585 1 Li py + 14 7.350155 1 Li s 131 -2.748780 7 Li s + 73 -2.733102 5 Li s 32 -2.163427 2 H s + 52 -2.116761 4 H s 8 -1.986013 1 Li py + 102 -1.683595 6 Li s 26 1.213047 1 Li dxz + 6 -1.180960 1 Li s 68 1.130174 5 Li pz - Vector 93 Occ=0.000000D+00 E= 4.566457D-01 - MO Center= -2.7D-02, -9.7D-01, -4.9D-02, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.579474D-01 + MO Center= -2.2D-02, -8.9D-01, -4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.376030 2 H s 52 -4.193348 4 H s - 9 -3.969466 1 Li pz 7 3.872111 1 Li px - 95 2.501469 6 Li px 97 -2.471088 6 Li pz - 127 -2.118432 7 Li s 69 2.102365 5 Li s - 13 1.807471 1 Li pz 11 -1.766816 1 Li px + 32 4.464561 2 H s 52 -4.219526 4 H s + 9 -3.915176 1 Li pz 7 3.799726 1 Li px + 95 2.556791 6 Li px 97 -2.516061 6 Li pz + 127 -2.228771 7 Li s 69 2.199472 5 Li s + 65 1.826189 5 Li s 13 1.797868 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.630542D-01 - MO Center= -4.1D-01, -1.2D+00, -4.2D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.626617D-01 + MO Center= -4.4D-01, -1.1D+00, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.189439 4 H s 32 4.973687 2 H s - 53 2.841797 4 H s 33 2.774023 2 H s - 98 -2.496081 6 Li s 68 -2.322683 5 Li pz - 124 -2.331151 7 Li px 102 2.032372 6 Li s - 141 -1.965740 7 Li dxx 88 -1.935917 5 Li dzz + 52 5.247109 4 H s 32 4.983930 2 H s + 53 2.905546 4 H s 33 2.859827 2 H s + 98 -2.564886 6 Li s 124 -2.318225 7 Li px + 68 -2.304455 5 Li pz 102 2.139167 6 Li s + 141 -1.949085 7 Li dxx 88 -1.913029 5 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.698178D-01 - MO Center= 4.2D-01, 3.1D+00, 4.3D-01, r^2= 6.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.701365D-01 + MO Center= 4.1D-01, 3.1D+00, 4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.467141 1 Li pz 7 1.452216 1 Li px - 131 -1.361630 7 Li s 73 1.343830 5 Li s - 52 -1.328088 4 H s 32 1.252167 2 H s - 127 1.053067 7 Li s 69 -1.017497 5 Li s - 97 -0.743141 6 Li pz 95 0.708732 6 Li px + 9 -1.629131 1 Li pz 7 1.609236 1 Li px + 52 -1.476596 4 H s 32 1.430173 2 H s + 131 -1.418808 7 Li s 73 1.393495 5 Li s + 127 1.018836 7 Li s 69 -0.992771 5 Li s + 97 -0.846788 6 Li pz 95 0.824387 6 Li px - Vector 96 Occ=0.000000D+00 E= 4.783995D-01 - MO Center= -4.2D-01, -2.0D-01, -4.1D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.787787D-01 + MO Center= -4.2D-01, -2.3D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.781236 1 Li dzz 24 3.755285 1 Li dxx - 6 -2.643187 1 Li s 27 2.130350 1 Li dyy - 10 -2.029658 1 Li s 7 1.821311 1 Li px - 9 1.829757 1 Li pz 95 1.670147 6 Li px - 97 1.665485 6 Li pz 112 -1.506503 6 Li dxx + 29 3.787794 1 Li dzz 24 3.758524 1 Li dxx + 6 -2.559925 1 Li s 27 2.077165 1 Li dyy + 10 -1.958835 1 Li s 9 1.878526 1 Li pz + 7 1.862894 1 Li px 95 1.707650 6 Li px + 97 1.707541 6 Li pz 112 -1.547873 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 4.995214D-01 - MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.001068D-01 + MO Center= -1.3D-01, -1.4D+00, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.831250 2 H s 52 -4.803840 4 H s - 68 2.126408 5 Li pz 124 -2.117427 7 Li px - 88 1.860257 5 Li dzz 141 -1.856950 7 Li dxx - 131 1.785568 7 Li s 73 -1.763952 5 Li s - 87 -1.267173 5 Li dyz 142 1.258216 7 Li dxy + 32 4.864513 2 H s 52 -4.819430 4 H s + 124 -2.138162 7 Li px 68 2.126267 5 Li pz + 131 1.855111 7 Li s 73 -1.842534 5 Li s + 141 -1.849794 7 Li dxx 88 1.836319 5 Li dzz + 87 -1.275609 5 Li dyz 142 1.275302 7 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.112295D-01 - MO Center= 1.6D-01, 1.6D+00, 1.7D-01, r^2= 1.3D+01 + Vector 98 Occ=0.000000D+00 E= 5.118075D-01 + MO Center= 1.5D-01, 1.6D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.368106 6 Li s 33 -2.725146 2 H s - 53 -2.720995 4 H s 29 -2.370326 1 Li dzz - 24 -2.349344 1 Li dxx 102 -2.164509 6 Li s - 32 1.771222 2 H s 52 1.768810 4 H s - 8 -1.485710 1 Li py 73 1.470546 5 Li s + 98 3.386433 6 Li s 33 -2.849492 2 H s + 53 -2.852404 4 H s 29 -2.355435 1 Li dzz + 24 -2.331088 1 Li dxx 102 -2.273381 6 Li s + 32 1.840472 2 H s 52 1.819552 4 H s + 73 1.541111 5 Li s 131 1.491569 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.235028D-01 + MO Center= 3.7D-01, 2.7D+00, 3.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.574858 6 Li s 14 -6.083988 1 Li s + 42 -3.470752 3 H s 149 3.254038 8 H s + 43 3.023183 3 H s 150 -2.949615 8 H s + 103 -1.229318 6 Li px 105 -1.215745 6 Li pz + 123 1.189062 7 Li s 65 1.182283 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.486122D-01 + MO Center= 4.2D-02, 5.9D-02, 3.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.743553 6 Li s 95 2.804776 6 Li px + 97 2.758284 6 Li pz 26 2.548307 1 Li dxz + 14 -2.332355 1 Li s 65 -2.006376 5 Li s + 112 -2.008569 6 Li dxx 123 -2.009906 7 Li s + 117 -1.987712 6 Li dzz 98 1.943180 6 Li s + + Vector 101 Occ=0.000000D+00 E= 5.793308D-01 + MO Center= -4.5D-01, -1.4D+00, -4.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.617708 2 H s 52 2.592776 4 H s + 9 -2.561180 1 Li pz 7 2.519398 1 Li px + 73 -2.134858 5 Li s 131 2.140896 7 Li s + 53 -2.080589 4 H s 33 2.061165 2 H s + 65 -2.031984 5 Li s 123 2.029174 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.870367D-01 + MO Center= -4.6D-03, -1.3D+00, -1.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.118444 6 Li s 14 3.160134 1 Li s + 33 2.858924 2 H s 53 2.861492 4 H s + 98 -2.757065 6 Li s 6 2.728234 1 Li s + 73 -2.692101 5 Li s 131 -2.687006 7 Li s + 32 -2.665968 2 H s 52 -2.676172 4 H s + + Vector 103 Occ=0.000000D+00 E= 7.127708D-01 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.260830 2 H s 52 -3.268681 4 H s + 73 1.483877 5 Li s 131 -1.478360 7 Li s + 69 -1.288125 5 Li s 127 1.289686 7 Li s + 65 1.188530 5 Li s 123 -1.186459 7 Li s + 97 -0.970863 6 Li pz 95 0.945420 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.317231D-01 + MO Center= 1.1D-01, -1.2D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.761582 6 Li s 32 -2.277344 2 H s + 52 -2.241168 4 H s 14 1.659897 1 Li s + 123 1.238320 7 Li s 65 1.216235 5 Li s + 95 -1.206781 6 Li px 98 -1.194372 6 Li s + 97 -1.183230 6 Li pz 124 0.941447 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.769562D-01 + MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.920068 2 H s 52 -2.895755 4 H s + 9 -2.424441 1 Li pz 7 2.399325 1 Li px + 24 1.476470 1 Li dxx 29 -1.458084 1 Li dzz + 69 0.954041 5 Li s 127 -0.942956 7 Li s + 39 -0.866626 2 H pz 57 0.869863 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.105502D-01 + MO Center= 3.7D-01, 2.4D+00, 4.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.317092 6 Li s 6 1.108013 1 Li s + 14 -1.010353 1 Li s 32 -0.822716 2 H s + 33 0.821439 2 H s 53 0.818525 4 H s + 98 -0.814356 6 Li s 52 -0.802705 4 H s + 9 0.652684 1 Li pz 148 -0.646271 8 H s + + Vector 107 Occ=0.000000D+00 E= 8.166968D-01 + MO Center= 1.4D-01, -1.2D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.223172 5 Li s 123 -1.220175 7 Li s + 32 0.982114 2 H s 52 -0.977869 4 H s + 37 -0.701048 2 H px 59 0.692208 4 H pz + 127 -0.693789 7 Li s 69 0.682615 5 Li s + 117 -0.648745 6 Li dzz 112 0.636844 6 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.292643D-01 + MO Center= 1.6D-01, 8.1D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.933551 4 H s 32 1.918048 2 H s + 33 -1.439432 2 H s 53 -1.444668 4 H s + 6 -1.417052 1 Li s 98 0.856077 6 Li s + 65 -0.824914 5 Li s 123 -0.785969 7 Li s + 102 -0.740206 6 Li s 27 0.735633 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.379074D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845449 3 H px 49 -0.843876 3 H pz + 154 -0.837060 8 H px 156 0.834910 8 H pz + 131 -0.545333 7 Li s 73 0.536510 5 Li s + 69 -0.252837 5 Li s 127 0.243790 7 Li s + 33 0.120203 2 H s 53 -0.118676 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.479693D-01 + MO Center= 4.6D-01, 2.9D+00, 4.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.103842 6 Li s 52 1.162748 4 H s + 32 1.146082 2 H s 102 -1.132622 6 Li s + 48 -1.100766 3 H py 155 1.097842 8 H py + 14 1.071774 1 Li s 33 -1.020857 2 H s + 53 -1.022918 4 H s 10 -1.001589 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.872477D-01 + MO Center= 2.8D-03, -1.1D+00, -4.9D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.531318 6 Li s 65 1.460349 5 Li s + 123 1.449493 7 Li s 115 1.002930 6 Li dyy + 33 -0.996274 2 H s 53 -0.983044 4 H s + 59 0.685780 4 H pz 127 0.687563 7 Li s + 37 0.680446 2 H px 69 0.675944 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.120787D+00 + MO Center= -7.3D-01, -4.8D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.089965 7 Li dyz 78 1.060254 5 Li dxy + 79 0.750153 5 Li dxz 137 -0.737245 7 Li dxz + 145 0.510267 7 Li dyz 84 -0.493450 5 Li dxy + 85 -0.427570 5 Li dxz 143 0.421820 7 Li dxz + 13 -0.365292 1 Li pz 11 0.361731 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127756D+00 + MO Center= -6.7D-01, -5.4D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.273138 1 Li s 6 3.128113 1 Li s + 78 1.355885 5 Li dxy 139 1.337583 7 Li dyz + 73 1.320983 5 Li s 131 1.317769 7 Li s + 27 -0.988953 1 Li dyy 84 -0.803046 5 Li dxy + 145 -0.795484 7 Li dyz 24 -0.582872 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.133444D+00 + MO Center= -7.0D-01, -5.2D-01, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.849918 7 Li dxz 79 0.809154 5 Li dxz + 77 0.571221 5 Li dxx 140 -0.568505 7 Li dzz + 143 0.444802 7 Li dxz 85 -0.423603 5 Li dxz + 136 0.397231 7 Li dxy 81 -0.385038 5 Li dyz + 138 0.372210 7 Li dyy 80 -0.364049 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.144636D+00 + MO Center= -7.3D-02, -8.5D-01, -1.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.222231 1 Li s 10 1.200166 1 Li s + 98 -1.074572 6 Li s 107 -0.807094 6 Li dxy + 110 -0.794019 6 Li dyz 14 -0.747973 1 Li s + 79 -0.715601 5 Li dxz 137 -0.713472 7 Li dxz + 94 -0.599232 6 Li s 52 -0.566797 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.151113D+00 + MO Center= 3.7D-01, -1.2D+00, 3.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.463132 1 Li s 94 -3.253438 6 Li s + 98 -2.376892 6 Li s 123 -2.358341 7 Li s + 65 -2.312149 5 Li s 10 2.045651 1 Li s + 102 1.869171 6 Li s 33 1.710353 2 H s + 53 1.653644 4 H s 27 -1.576544 1 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.152452D+00 + MO Center= -7.0D-02, -8.7D-01, -9.4D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.109576 1 Li s 10 1.783888 1 Li s + 65 -1.325270 5 Li s 123 -1.308354 7 Li s + 27 -0.943218 1 Li dyy 102 -0.822369 6 Li s + 24 -0.814147 1 Li dxx 107 -0.814198 6 Li dxy + 29 -0.805992 1 Li dzz 77 0.795396 5 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.156512D+00 + MO Center= 2.6D-01, -1.0D+00, 1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.214517 6 Li s 14 -1.508644 1 Li s + 115 -1.437181 6 Li dyy 53 -1.059161 4 H s + 10 1.053210 1 Li s 33 -1.011861 2 H s + 98 0.967611 6 Li s 131 0.966977 7 Li s + 112 -0.948128 6 Li dxx 73 0.936653 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.160716D+00 + MO Center= -1.1D-01, -8.3D-01, -7.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.307216 5 Li s 123 -2.247259 7 Li s + 53 -1.987955 4 H s 33 1.968977 2 H s + 52 -1.287799 4 H s 32 1.248949 2 H s + 73 -0.991578 5 Li s 131 0.959433 7 Li s + 146 0.885244 7 Li dzz 83 -0.877508 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.172990D+00 + MO Center= -1.5D-01, -8.6D-01, -1.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.692273 2 H s 53 -1.614531 4 H s + 65 -1.406560 5 Li s 123 1.312533 7 Li s + 32 1.237389 2 H s 52 -1.196630 4 H s + 86 0.911150 5 Li dyy 144 -0.899888 7 Li dyy + 107 0.763471 6 Li dxy 110 -0.760528 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.174430D+00 + MO Center= 4.3D-01, -1.1D+00, 4.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.905492 1 Li s 123 -1.899968 7 Li s + 65 -1.604168 5 Li s 108 -1.601690 6 Li dxz + 33 1.535423 2 H s 53 1.476636 4 H s + 6 -1.458266 1 Li s 114 1.381518 6 Li dxz + 98 -1.004222 6 Li s 102 -0.679439 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174765D+00 + MO Center= 5.7D-01, -1.2D+00, 5.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.531665 7 Li s 73 -1.449818 5 Li s + 65 1.318091 5 Li s 110 -1.166935 6 Li dyz + 69 1.150098 5 Li s 107 1.145579 6 Li dxy + 53 -1.087729 4 H s 123 -1.086298 7 Li s + 127 -1.090559 7 Li s 52 -0.982942 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.187154D+00 + MO Center= -6.8D-01, -5.4D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.136349 5 Li s 123 -2.117240 7 Li s + 73 -1.608960 5 Li s 131 1.608825 7 Li s + 69 0.993462 5 Li s 127 -0.987723 7 Li s + 32 0.923320 2 H s 52 -0.926542 4 H s + 9 0.736820 1 Li pz 7 -0.726889 1 Li px + + Vector 124 Occ=0.000000D+00 E= 1.200234D+00 + MO Center= -4.7D-01, -6.9D-01, -4.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.871496 6 Li s 10 1.666713 1 Li s + 33 -1.488963 2 H s 53 -1.483168 4 H s + 14 -1.256949 1 Li s 73 0.892307 5 Li s + 131 0.883953 7 Li s 65 -0.871047 5 Li s + 123 -0.865788 7 Li s 95 -0.797608 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.218482D+00 + MO Center= -8.3D-01, -1.5D+00, -8.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.897768 6 Li s 65 -2.354301 5 Li s + 123 -2.325117 7 Li s 112 -1.709491 6 Li dxx + 115 -1.716981 6 Li dyy 117 -1.716327 6 Li dzz + 6 -1.411566 1 Li s 10 -1.407894 1 Li s + 26 -1.402029 1 Li dxz 20 1.234489 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.248751D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.384252 1 Li dxy 22 1.364805 1 Li dyz + 94 1.260961 6 Li s 10 -1.221462 1 Li s + 32 -0.945109 2 H s 52 -0.946226 4 H s + 65 0.848347 5 Li s 25 -0.843095 1 Li dxy + 123 0.846445 7 Li s 28 -0.832369 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.276617D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.997939 7 Li s 65 1.987283 5 Li s + 52 1.273506 4 H s 32 -1.266168 2 H s + 9 1.209277 1 Li pz 7 -1.184281 1 Li px + 28 1.156082 1 Li dyz 25 -1.141414 1 Li dxy + 131 1.124265 7 Li s 73 -1.118326 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.296097D+00 + MO Center= -8.1D-01, -1.3D+00, -8.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.336539 6 Li s 65 3.205277 5 Li s + 123 3.092262 7 Li s 14 2.439063 1 Li s + 20 -1.354380 1 Li dxz 26 1.345601 1 Li dxz + 88 -1.089155 5 Li dzz 115 1.069599 6 Li dyy + 73 -1.056058 5 Li s 141 -1.048414 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.309814D+00 + MO Center= -8.9D-01, -1.4D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.050228 7 Li s 65 3.007067 5 Li s + 131 1.358114 7 Li s 73 -1.334115 5 Li s + 28 1.061286 1 Li dyz 25 -1.052699 1 Li dxy + 22 -1.010795 1 Li dyz 19 1.003202 1 Li dxy + 144 0.842786 7 Li dyy 86 -0.833477 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.329963D+00 + MO Center= 5.6D-01, 3.7D+00, 5.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.401968 3 H s 148 -6.399274 8 H s + 47 2.820514 3 H px 49 2.818762 3 H pz + 154 2.820662 8 H px 156 2.819000 8 H pz + 102 -1.935598 6 Li s 14 1.443863 1 Li s + 149 -1.086232 8 H s 42 1.075752 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.397323D+00 + MO Center= -1.8D-01, -1.1D+00, -2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.914205 5 Li s 123 2.890434 7 Li s + 83 -1.215645 5 Li dxx 146 -1.205507 7 Li dzz + 94 -1.171110 6 Li s 26 -1.118074 1 Li dxz + 86 -1.117966 5 Li dyy 144 -1.108720 7 Li dyy + 82 -0.969293 5 Li dzz 135 -0.958430 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.444597D+00 + MO Center= -4.3D-02, -1.0D+00, -3.1D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -8.038799 7 Li s 65 7.990011 5 Li s + 146 2.970590 7 Li dzz 83 -2.951370 5 Li dxx + 144 2.791983 7 Li dyy 86 -2.777570 5 Li dyy + 88 -2.732149 5 Li dzz 141 2.742875 7 Li dxx + 135 1.736155 7 Li dxx 82 -1.727487 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.485497D+00 + MO Center= -3.3D-01, -1.0D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.067693 5 Li s 123 11.103244 7 Li s + 94 10.678756 6 Li s 6 10.610471 1 Li s + 88 -3.971907 5 Li dzz 141 -3.979328 7 Li dxx + 112 -3.858229 6 Li dxx 117 -3.861736 6 Li dzz + 86 -3.737760 5 Li dyy 144 -3.747111 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.513363D+00 + MO Center= -5.2D-01, -6.3D-01, -4.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.203162 7 Li s 65 13.089320 5 Li s + 141 4.561969 7 Li dxx 88 -4.525154 5 Li dzz + 146 4.354016 7 Li dzz 83 -4.312141 5 Li dxx + 144 4.265567 7 Li dyy 86 -4.232972 5 Li dyy + 140 2.340430 7 Li dzz 77 -2.325233 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.534457D+00 + MO Center= 5.2D-01, -1.2D+00, 4.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.830918 6 Li s 65 -8.536060 5 Li s + 123 -8.350016 7 Li s 112 -6.690452 6 Li dxx + 117 -6.679034 6 Li dzz 115 -6.055188 6 Li dyy + 109 -3.509549 6 Li dyy 90 -3.296426 6 Li s + 88 3.022396 5 Li dzz 106 -2.964640 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.606712D+00 + MO Center= -8.4D-01, -1.4D+00, -8.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.811672 1 Li s 24 -7.481354 1 Li dxx + 29 -7.489939 1 Li dzz 27 -6.690697 1 Li dyy + 65 -6.246330 5 Li s 123 -6.210949 7 Li s + 94 -5.122200 6 Li s 21 -3.770858 1 Li dyy + 2 -3.632561 1 Li s 18 -3.349667 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.245580D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.284348 1 Li s 148 1.477912 8 H s + 41 1.404089 3 H s 102 -1.196406 6 Li s + 131 -1.173335 7 Li s 73 -1.162409 5 Li s + 147 -1.135411 8 H s 40 -1.110129 3 H s + 42 -1.063744 3 H s 149 -1.062898 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361160D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.699037 3 H s 148 -3.675416 8 H s + 102 3.636338 6 Li s 14 -2.135677 1 Li s + 42 -2.046512 3 H s 149 2.026112 8 H s + 150 -1.556196 8 H s 43 1.547192 3 H s + 40 -1.108193 3 H s 147 1.090888 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.382907D+00 + MO Center= 1.1D-01, -1.3D+00, 8.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.307429 2 H s 52 3.322934 4 H s + 51 -2.035921 4 H s 31 -2.024491 2 H s + 53 -1.408483 4 H s 33 -1.397891 2 H s + 50 1.171532 4 H s 30 1.164894 2 H s + 98 1.084078 6 Li s 102 -0.628366 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.407876D+00 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.593323 2 H s 52 -3.566469 4 H s + 31 -2.050437 2 H s 51 2.038016 4 H s + 30 1.173647 2 H s 50 -1.166770 4 H s + 33 -0.928699 2 H s 53 0.933222 4 H s + 95 0.826932 6 Li px 97 -0.831012 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.217793D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.555683 3 H s 148 0.556032 8 H s + 44 0.521612 3 H px 46 0.521252 3 H pz + 151 -0.520234 8 H px 153 -0.519962 8 H pz + 47 -0.387974 3 H px 49 -0.387728 3 H pz + 154 0.386792 8 H px 156 0.386571 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.540293D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596351 8 H px 153 -0.596395 8 H pz + 44 0.587105 3 H px 46 -0.587300 3 H pz + 127 -0.341535 7 Li s 69 0.335312 5 Li s + 154 -0.289196 8 H px 156 0.289170 8 H pz + 47 -0.285399 3 H px 49 0.285536 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563525D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.927299 6 Li s 45 -0.840414 3 H py + 152 -0.834614 8 H py 33 -0.614473 2 H s + 53 -0.615960 4 H s 94 0.447968 6 Li s + 48 0.418904 3 H py 155 0.416556 8 H py + 102 -0.360751 6 Li s 123 0.325507 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.718733D+00 + MO Center= 1.1D-01, -1.3D+00, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.863852 2 H s 52 -0.863305 4 H s + 35 -0.848627 2 H py 55 0.845973 4 H py + 38 0.554357 2 H py 58 -0.552514 4 H py + 97 -0.295349 6 Li pz 95 0.290677 6 Li px + 68 0.287538 5 Li pz 124 -0.286262 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744510D+00 + MO Center= 1.2D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.858317 2 H py 55 -0.858651 4 H py + 32 0.803078 2 H s 52 0.798138 4 H s + 38 0.577264 2 H py 58 0.577357 4 H py + 33 0.425740 2 H s 94 -0.425480 6 Li s + 53 0.423273 4 H s 95 0.409958 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.825923D+00 + MO Center= 1.3D-01, -9.7D-01, 6.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.443567 1 Li s 54 -0.839132 4 H px + 36 -0.807642 2 H pz 14 -0.698184 1 Li s + 10 -0.655054 1 Li s 57 0.634697 4 H px + 52 -0.626110 4 H s 39 0.610820 2 H pz + 32 -0.590801 2 H s 7 0.542957 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.830394D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646518 3 H px 46 -0.645974 3 H pz + 151 -0.637122 8 H px 153 0.636643 8 H pz + 47 -0.468834 3 H px 49 0.468433 3 H pz + 154 0.463144 8 H px 156 -0.462805 8 H pz + 131 0.172806 7 Li s 73 -0.169154 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.835717D+00 + MO Center= 5.4D-01, 3.3D+00, 5.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.871789 8 H py 45 0.866009 3 H py + 155 0.638128 8 H py 48 -0.633952 3 H py + 6 -0.584129 1 Li s 98 0.525724 6 Li s + 14 0.362089 1 Li s 102 -0.266426 6 Li s + 52 0.257337 4 H s 54 0.252984 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.839416D+00 + MO Center= 6.2D-02, -1.4D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.031088 2 H s 52 -1.009519 4 H s + 36 0.916073 2 H pz 54 -0.885054 4 H px + 9 -0.857306 1 Li pz 7 0.820871 1 Li px + 39 -0.705435 2 H pz 57 0.681377 4 H px + 13 0.428462 1 Li pz 11 -0.412466 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.979434D+00 + MO Center= 2.4D-01, -1.4D+00, 9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.450654 6 Li s 65 -0.954687 5 Li s + 123 -0.883414 7 Li s 56 0.856328 4 H pz + 34 0.794318 2 H px 59 -0.771055 4 H pz + 37 -0.715095 2 H px 115 -0.694968 6 Li dyy + 14 0.591564 1 Li s 112 -0.519338 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.984735D+00 + MO Center= 2.1D-02, -1.4D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.189961 7 Li s 65 1.124735 5 Li s + 34 0.924018 2 H px 56 -0.868181 4 H pz + 37 -0.835217 2 H px 59 0.784380 4 H pz + 73 -0.432374 5 Li s 131 0.425565 7 Li s + 144 0.306186 7 Li dyy 86 -0.289933 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305292D+00 + MO Center= -2.5D-01, -9.1D-01, -2.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.819944 5 Li s 123 2.827559 7 Li s + 94 2.728511 6 Li s 6 -1.718940 1 Li s + 60 -0.878653 5 Li s 118 -0.881534 7 Li s + 89 -0.848604 6 Li s 83 -0.708384 5 Li dxx + 86 -0.707644 5 Li dyy 144 -0.710551 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338553D+00 + MO Center= -6.8D-01, -5.0D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.363959 5 Li s 123 -3.356936 7 Li s + 73 1.192079 5 Li s 131 -1.188545 7 Li s + 60 -1.141733 5 Li s 118 1.139044 7 Li s + 61 0.892678 5 Li s 119 -0.890419 7 Li s + 86 -0.870350 5 Li dyy 144 0.868885 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.385937D+00 + MO Center= -2.0D-01, -1.1D+00, -2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.283630 1 Li s 94 -1.875529 6 Li s + 65 1.795501 5 Li s 123 1.792260 7 Li s + 102 -1.059674 6 Li s 14 1.001949 1 Li s + 89 0.913894 6 Li s 90 -0.827864 6 Li s + 1 -0.819252 1 Li s 60 -0.728917 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.417081D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.689655 1 Li s 94 2.532719 6 Li s + 1 -1.244787 1 Li s 14 1.180282 1 Li s + 2 0.974176 1 Li s 89 -0.974389 6 Li s + 27 -0.958511 1 Li dyy 24 -0.952103 1 Li dxx + 29 -0.951438 1 Li dzz 18 -0.846000 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.013074D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.610640 3 H s 148 -1.610757 8 H s + 102 -1.206195 6 Li s 47 0.932840 3 H px + 49 0.932265 3 H pz 154 0.933085 8 H px + 156 0.932504 8 H pz 44 -0.820187 3 H px + 46 -0.819677 3 H pz 151 -0.820617 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781841D+00 + Vector 1 Occ=1.000000D+00 E=-1.781038D+00 MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586869 7 Li s 119 0.437428 7 Li s + 118 0.586857 7 Li s 119 0.437426 7 Li s + 123 0.074468 7 Li s 131 -0.044987 7 Li s + 73 0.036313 5 Li s 141 -0.034389 7 Li dxx + 146 -0.033509 7 Li dzz 144 -0.032125 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781635D+00 - MO Center= 1.4D+00, -4.7D-01, -2.9D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.780816D+00 + MO Center= 1.4D+00, -4.7D-01, -2.8D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586867 5 Li s 61 0.437426 5 Li s + 60 0.586854 5 Li s 61 0.437427 5 Li s + 65 0.074376 5 Li s 73 -0.045176 5 Li s + 131 0.036587 7 Li s 88 -0.034441 5 Li dzz + 83 -0.033436 5 Li dxx 86 -0.032138 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.772165D+00 + Vector 3 Occ=1.000000D+00 E=-1.772823D+00 MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587257 6 Li s 90 0.435402 6 Li s + 89 0.587261 6 Li s 90 0.435394 6 Li s + 94 0.083732 6 Li s 112 -0.040670 6 Li dxx + 117 -0.040602 6 Li dzz 115 -0.035656 6 Li dyy + 102 -0.030463 6 Li s 73 0.025237 5 Li s + 131 0.025227 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.749802D+00 + Vector 4 Occ=1.000000D+00 E=-1.750235D+00 MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587219 1 Li s 2 0.433631 1 Li s + 1 0.587214 1 Li s 2 0.433598 1 Li s + 6 0.097155 1 Li s 14 -0.062123 1 Li s + 24 -0.046468 1 Li dxx 29 -0.046554 1 Li dzz + 27 -0.041149 1 Li dyy 10 0.039764 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.512854D-01 - MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.505925D-01 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246648 3 H s 148 0.246198 8 H s - 42 0.190373 3 H s 149 0.187867 8 H s - 40 0.182405 3 H s 147 0.182281 8 H s + 41 0.246861 3 H s 148 0.246383 8 H s + 42 0.190070 3 H s 149 0.189885 8 H s + 40 0.181736 3 H s 147 0.181683 8 H s + 14 -0.096605 1 Li s 131 0.037312 7 Li s + 73 0.036863 5 Li s 10 -0.035296 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.876146D-01 - MO Center= 7.3D-02, -1.3D+00, 7.5D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.886299D-01 + MO Center= 6.2D-02, -1.3D+00, 6.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.296784 2 H s 52 0.294554 4 H s - 94 0.185483 6 Li s 6 0.180303 1 Li s - 31 0.168850 2 H s 51 0.167661 4 H s + 32 0.297673 2 H s 52 0.294727 4 H s + 94 0.183970 6 Li s 6 0.179504 1 Li s + 31 0.169145 2 H s 51 0.167721 4 H s + 30 0.115749 2 H s 50 0.114815 4 H s + 123 0.111758 7 Li s 65 0.110949 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.592110D-01 - MO Center= 8.5D-02, -1.3D+00, 6.0D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.604586D-01 + MO Center= 7.9D-02, -1.3D+00, 5.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.327612 2 H s 52 -0.329242 4 H s - 51 -0.189091 4 H s 31 0.188093 2 H s - 65 -0.157296 5 Li s 123 0.156375 7 Li s + 52 -0.329272 4 H s 32 0.327509 2 H s + 51 -0.189457 4 H s 31 0.188232 2 H s + 65 -0.155613 5 Li s 123 0.154499 7 Li s + 50 -0.125387 4 H s 30 0.124539 2 H s + 61 0.060564 5 Li s 119 -0.060073 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.594217D-01 - MO Center= -1.1D+00, -1.3D-01, -9.9D-01, r^2= 1.8D+01 + Vector 8 Occ=0.000000D+00 E=-1.592904D-01 + MO Center= -1.1D+00, -1.1D-01, -9.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.429343 7 Li s 65 0.418326 5 Li s - 127 0.418887 7 Li s 69 0.409331 5 Li s - 102 -0.277979 6 Li s 14 0.255299 1 Li s - 98 -0.193102 6 Li s 124 -0.178581 7 Li px - 68 -0.173940 5 Li pz 33 -0.151922 2 H s + 123 0.431322 7 Li s 127 0.429483 7 Li s + 65 0.417908 5 Li s 69 0.417232 5 Li s + 102 -0.271108 6 Li s 14 0.239019 1 Li s + 98 -0.191902 6 Li s 124 -0.176764 7 Li px + 68 -0.171059 5 Li pz 33 -0.158184 2 H s - Vector 9 Occ=0.000000D+00 E=-1.555905D-01 - MO Center= -9.0D-01, -4.5D-02, -1.0D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.555335D-01 + MO Center= -8.5D-01, -3.7D-02, -9.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.521870 5 Li s 131 -0.521616 7 Li s - 65 0.429709 5 Li s 123 -0.419949 7 Li s - 69 0.402244 5 Li s 127 -0.392430 7 Li s - 53 -0.210524 4 H s 33 0.206747 2 H s - 68 -0.202331 5 Li pz 124 0.197525 7 Li px + 73 0.543056 5 Li s 131 -0.542666 7 Li s + 65 0.431293 5 Li s 123 -0.419125 7 Li s + 69 0.410737 5 Li s 127 -0.398496 7 Li s + 53 -0.215295 4 H s 33 0.210829 2 H s + 68 -0.201125 5 Li pz 124 0.195438 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.453403D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E=-1.459171D-01 + MO Center= 1.9D+00, -1.4D+00, 1.8D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.709717 6 Li s 102 0.369968 6 Li s - 94 0.302324 6 Li s 6 -0.165947 1 Li s - 33 -0.165407 2 H s 53 -0.164657 4 H s - 95 0.155187 6 Li px 97 0.153229 6 Li pz + 98 0.712890 6 Li s 102 0.375099 6 Li s + 94 0.301970 6 Li s 6 -0.167161 1 Li s + 33 -0.161180 2 H s 53 -0.160555 4 H s + 10 -0.158078 1 Li s 95 0.154579 6 Li px + 97 0.152584 6 Li pz 14 -0.133597 1 Li s - Vector 11 Occ=0.000000D+00 E=-1.287379D-01 - MO Center= -7.5D-01, -2.3D+00, -7.5D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.288275D-01 + MO Center= -7.5D-01, -2.3D+00, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.227155 1 Li s 10 0.682140 1 Li s - 102 -0.417971 6 Li s 73 -0.363237 5 Li s - 131 -0.360775 7 Li s 33 -0.299750 2 H s - 53 -0.300584 4 H s 98 0.208931 6 Li s - 6 0.205664 1 Li s + 14 1.226189 1 Li s 10 0.681383 1 Li s + 102 -0.407570 6 Li s 73 -0.368314 5 Li s + 131 -0.364571 7 Li s 53 -0.302974 4 H s + 33 -0.301352 2 H s 98 0.214288 6 Li s + 6 0.202771 1 Li s 100 -0.151732 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.160875D-01 - MO Center= -5.4D-01, -7.1D-01, -5.3D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.164984D-01 + MO Center= -5.2D-01, -7.2D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.255829 1 Li s 70 0.245488 5 Li px - 130 0.245999 7 Li pz 100 -0.205792 6 Li py - 129 -0.169573 7 Li py 71 -0.167880 5 Li py - 6 -0.161425 1 Li s 99 -0.161735 6 Li px - 101 -0.159561 6 Li pz + 70 0.239739 5 Li px 130 0.240360 7 Li pz + 100 -0.210840 6 Li py 14 0.200563 1 Li s + 129 -0.171756 7 Li py 71 -0.169656 5 Li py + 6 -0.165214 1 Li s 99 -0.161180 6 Li px + 101 -0.158738 6 Li pz 126 0.144218 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.072300D-01 - MO Center= -1.2D-01, -5.3D-01, -1.2D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.076769D-01 + MO Center= -8.6D-02, -5.5D-01, -8.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.603336 5 Li s 131 -1.604132 7 Li s - 33 0.605563 2 H s 53 -0.604820 4 H s - 17 0.592850 1 Li pz 15 -0.583275 1 Li px - 101 -0.333846 6 Li pz 99 0.327595 6 Li px - 128 -0.281386 7 Li px 72 0.277342 5 Li pz + 73 1.493650 5 Li s 131 -1.493669 7 Li s + 33 0.618789 2 H s 53 -0.617506 4 H s + 17 0.550194 1 Li pz 15 -0.541475 1 Li px + 101 -0.342165 6 Li pz 99 0.336012 6 Li px + 128 -0.280576 7 Li px 72 0.276443 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.003711D-01 - MO Center= -2.5D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.005931D-01 + MO Center= -2.5D-01, -1.3D+00, -2.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.442955 7 Li py 71 0.440443 5 Li py - 53 0.336656 4 H s 33 -0.334439 2 H s - 101 0.307118 6 Li pz 99 -0.303706 6 Li px - 70 -0.219131 5 Li px 130 0.218195 7 Li pz - 73 -0.159623 5 Li s 131 0.155981 7 Li s + 129 -0.451900 7 Li py 71 0.449532 5 Li py + 53 0.309284 4 H s 33 -0.307489 2 H s + 101 0.301428 6 Li pz 99 -0.298380 6 Li px + 73 -0.217130 5 Li s 131 0.214243 7 Li s + 70 -0.208847 5 Li px 130 0.207589 7 Li pz - Vector 15 Occ=0.000000D+00 E=-9.609413D-02 - MO Center= 6.4D-01, -5.2D-01, 6.1D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.617865D-02 + MO Center= 6.2D-01, -5.0D-01, 6.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.198063 6 Li s 14 -1.596667 1 Li s - 43 -0.815487 3 H s 100 0.760720 6 Li py - 150 0.719024 8 H s 103 -0.356068 6 Li px - 105 -0.348946 6 Li pz 104 0.325671 6 Li py - 15 -0.287996 1 Li px 17 -0.276247 1 Li pz + 102 2.248243 6 Li s 14 -1.636316 1 Li s + 43 -0.821291 3 H s 100 0.763415 6 Li py + 150 0.727145 8 H s 103 -0.363807 6 Li px + 105 -0.356229 6 Li pz 104 0.331677 6 Li py + 15 -0.286866 1 Li px 12 -0.279717 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.785471D-02 - MO Center= -1.3D-01, -4.7D-01, -1.3D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.763708D-02 + MO Center= -1.1D-01, -5.0D-01, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.648267 6 Li s 14 -1.392763 1 Li s - 33 -0.728813 2 H s 53 -0.732274 4 H s - 12 -0.535905 1 Li py 72 0.482971 5 Li pz - 128 0.481035 7 Li px 69 0.448524 5 Li s - 127 0.441277 7 Li s 103 -0.399857 6 Li px + 102 1.684941 6 Li s 14 -1.275898 1 Li s + 33 -0.732623 2 H s 53 -0.734523 4 H s + 12 -0.528687 1 Li py 72 0.485584 5 Li pz + 128 0.484003 7 Li px 69 0.440815 5 Li s + 127 0.434463 7 Li s 103 -0.406313 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.480250D-02 - MO Center= 4.8D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.474066D-02 + MO Center= 4.7D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.147349 2 H s 53 -1.149363 4 H s - 131 -1.070128 7 Li s 73 1.052134 5 Li s - 101 -0.858815 6 Li pz 99 0.843519 6 Li px - 130 0.483145 7 Li pz 70 -0.480104 5 Li px - 134 0.370721 7 Li pz 74 -0.365442 5 Li px + 131 -1.266215 7 Li s 73 1.249906 5 Li s + 33 1.166241 2 H s 53 -1.168945 4 H s + 101 -0.868820 6 Li pz 99 0.854695 6 Li px + 130 0.486757 7 Li pz 70 -0.482679 5 Li px + 134 0.386931 7 Li pz 74 -0.379792 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.357726D-02 - MO Center= 3.3D-01, -7.8D-01, 3.1D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.359082D-02 + MO Center= 3.0D-01, -7.0D-01, 2.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.353429 6 Li s 73 -2.128459 5 Li s - 131 -2.116090 7 Li s 150 1.146899 8 H s - 43 -1.004312 3 H s 10 0.861292 1 Li s - 127 -0.855387 7 Li s 69 -0.850161 5 Li s - 104 0.701691 6 Li py 14 0.611981 1 Li s + 102 3.566120 6 Li s 73 -2.153456 5 Li s + 131 -2.141849 7 Li s 150 1.181320 8 H s + 43 -1.039611 3 H s 127 -0.873742 7 Li s + 69 -0.867492 5 Li s 10 0.780674 1 Li s + 104 0.682047 6 Li py 98 0.616698 6 Li s - Vector 19 Occ=0.000000D+00 E=-6.836698D-02 + Vector 19 Occ=0.000000D+00 E=-6.838109D-02 MO Center= 1.2D+00, 1.1D+00, 1.2D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.850692 1 Li s 102 -5.821351 6 Li s - 131 -2.562422 7 Li s 73 -2.549045 5 Li s - 10 0.904019 1 Li s 150 -0.862292 8 H s - 103 0.850199 6 Li px 105 0.843243 6 Li pz - 15 0.719626 1 Li px 17 0.708142 1 Li pz + 14 9.884985 1 Li s 102 -6.021220 6 Li s + 73 -2.466114 5 Li s 131 -2.476830 7 Li s + 10 0.905594 1 Li s 103 0.895481 6 Li px + 105 0.887820 6 Li pz 150 -0.852733 8 H s + 15 0.761798 1 Li px 17 0.749180 1 Li pz - Vector 20 Occ=0.000000D+00 E=-6.546973D-02 - MO Center= -2.9D-01, 1.1D+00, -3.0D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.544006D-02 + MO Center= -2.6D-01, 1.2D+00, -2.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.210746 6 Li s 73 -5.325763 5 Li s - 131 -5.297219 7 Li s 14 2.212680 1 Li s - 43 -1.669505 3 H s 98 1.529739 6 Li s - 150 1.273399 8 H s 103 -1.126207 6 Li px - 105 -1.126255 6 Li pz 76 -1.101691 5 Li pz + 102 8.356430 6 Li s 73 -5.227261 5 Li s + 131 -5.202895 7 Li s 14 1.883630 1 Li s + 43 -1.665873 3 H s 98 1.595695 6 Li s + 150 1.257723 8 H s 103 -1.153720 6 Li px + 105 -1.152693 6 Li pz 76 -1.090865 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.333181D-02 - MO Center= -6.6D-01, -3.1D+00, -6.6D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.332320D-02 + MO Center= -6.7D-01, -3.0D+00, -6.7D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.091295 1 Li s 102 -2.292680 6 Li s - 33 -1.234482 2 H s 53 -1.234812 4 H s - 10 -1.185480 1 Li s 15 1.175829 1 Li px - 17 1.151529 1 Li pz 98 0.784346 6 Li s - 11 0.547642 1 Li px 13 0.537636 1 Li pz + 14 4.690162 1 Li s 102 -2.522500 6 Li s + 33 -1.270473 2 H s 53 -1.267325 4 H s + 15 1.218139 1 Li px 10 -1.200865 1 Li s + 17 1.191187 1 Li pz 98 0.810427 6 Li s + 131 -0.607386 7 Li s 73 -0.580028 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.044520D-02 - MO Center= 3.9D-01, 1.5D-01, 4.3D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.010946D-02 + MO Center= 4.3D-01, 1.5D-01, 4.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.995679 7 Li s 73 2.872089 5 Li s - 103 -1.351484 6 Li px 105 1.338542 6 Li pz - 132 -1.260870 7 Li px 76 1.231644 5 Li pz - 99 -0.988279 6 Li px 101 0.993003 6 Li pz - 17 -0.895714 1 Li pz 15 0.865094 1 Li px + 131 -3.491270 7 Li s 73 3.365526 5 Li s + 103 -1.384151 6 Li px 105 1.367679 6 Li pz + 132 -1.330025 7 Li px 76 1.301118 5 Li pz + 101 1.029209 6 Li pz 99 -1.024026 6 Li px + 128 -0.770901 7 Li px 72 0.757091 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.330196D-02 - MO Center= -1.1D+00, -3.2D-01, -1.1D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.262655D-02 + MO Center= -1.2D+00, -3.1D-01, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.240426 1 Li s 73 -2.793405 5 Li s - 131 -2.789101 7 Li s 10 1.216284 1 Li s - 134 1.104083 7 Li pz 74 1.096718 5 Li px - 102 1.076046 6 Li s 98 0.982287 6 Li s - 16 0.815193 1 Li py 76 -0.781945 5 Li pz + 14 4.343880 1 Li s 73 -2.455529 5 Li s + 131 -2.443363 7 Li s 102 1.269387 6 Li s + 10 1.206830 1 Li s 98 1.101304 6 Li s + 74 1.028223 5 Li px 134 1.032772 7 Li pz + 16 0.750375 1 Li py 76 -0.716303 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.216470D-02 - MO Center= 2.6D+00, -1.1D+00, 2.6D+00, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.192845D-02 + MO Center= 2.6D+00, -1.1D+00, 2.5D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.420347 1 Li s 102 -13.749955 6 Li s - 10 3.121471 1 Li s 103 3.036291 6 Li px - 105 2.994453 6 Li pz 98 -2.925131 6 Li s - 15 2.111260 1 Li px 17 2.069504 1 Li pz - 150 -1.483643 8 H s 43 1.448222 3 H s + 14 15.012341 1 Li s 102 -12.487673 6 Li s + 10 3.322778 1 Li s 98 -2.985684 6 Li s + 103 2.785915 6 Li px 105 2.746314 6 Li pz + 15 2.036157 1 Li px 17 1.989877 1 Li pz + 150 -1.496887 8 H s 43 1.404872 3 H s - Vector 25 Occ=0.000000D+00 E=-5.064946D-02 - MO Center= -1.8D+00, 5.7D-01, -1.7D+00, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-4.987581D-02 + MO Center= -1.7D+00, 5.6D-01, -1.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.171671 7 Li s 73 1.123554 5 Li s - 76 1.088295 5 Li pz 132 -1.093616 7 Li px - 72 0.765841 5 Li pz 128 -0.766740 7 Li px - 69 0.705582 5 Li s 127 -0.706031 7 Li s - 53 -0.586485 4 H s 103 -0.580141 6 Li px + 76 0.976463 5 Li pz 132 -0.975904 7 Li px + 72 0.810065 5 Li pz 128 -0.808932 7 Li px + 69 0.787028 5 Li s 127 -0.784081 7 Li s + 53 -0.615730 4 H s 33 0.597912 2 H s + 131 -0.574261 7 Li s 17 -0.563709 1 Li pz - Vector 26 Occ=0.000000D+00 E=-4.720352D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.656716D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.566281 1 Li s 102 -8.187804 6 Li s - 10 2.963321 1 Li s 73 -2.744856 5 Li s - 131 -2.630412 7 Li s 15 2.058912 1 Li px - 17 1.969886 1 Li pz 16 1.559344 1 Li py - 74 1.034535 5 Li px 134 1.029979 7 Li pz + 14 11.569621 1 Li s 102 -7.375030 6 Li s + 10 3.025061 1 Li s 73 -2.153764 5 Li s + 131 -2.112485 7 Li s 15 1.823438 1 Li px + 17 1.774808 1 Li pz 16 1.298829 1 Li py + 11 0.980513 1 Li px 13 0.969787 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.574363D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.520189D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.505215 5 Li s 131 -3.513566 7 Li s - 17 2.699609 1 Li pz 15 -2.648410 1 Li px - 105 -0.873724 6 Li pz 103 0.854646 6 Li px - 134 0.441828 7 Li pz 74 -0.428503 5 Li px - 76 0.333984 5 Li pz 132 -0.329336 7 Li px + 73 -2.489847 5 Li s 131 2.494529 7 Li s + 17 -2.310482 1 Li pz 15 2.267107 1 Li px + 105 0.926444 6 Li pz 103 -0.904745 6 Li px + 133 0.356091 7 Li py 75 -0.350843 5 Li py + 134 -0.309764 7 Li pz 74 0.303980 5 Li px - Vector 28 Occ=0.000000D+00 E=-4.275616D-02 - MO Center= 6.9D-01, -1.6D+00, 6.4D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.188977D-02 + MO Center= 6.6D-01, -1.6D+00, 6.1D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.361901 1 Li pz 15 2.269891 1 Li px - 103 -1.524318 6 Li px 105 1.479796 6 Li pz - 133 -1.077187 7 Li py 75 1.059525 5 Li py - 132 -1.040328 7 Li px 76 1.027119 5 Li pz - 127 0.439204 7 Li s 69 -0.429523 5 Li s + 17 -2.511832 1 Li pz 15 2.416604 1 Li px + 103 -1.525560 6 Li px 105 1.478595 6 Li pz + 133 -1.096137 7 Li py 75 1.083904 5 Li py + 132 -1.024782 7 Li px 76 1.012749 5 Li pz + 73 -0.477863 5 Li s 127 0.431750 7 Li s - Vector 29 Occ=0.000000D+00 E=-3.955605D-02 - MO Center= 4.7D-02, -1.2D+00, 2.2D-02, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.838451D-02 + MO Center= 1.2D-01, -1.3D+00, 9.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.305260 1 Li s 73 -8.410757 5 Li s - 131 -8.409603 7 Li s 16 4.298283 1 Li py - 102 -2.983703 6 Li s 104 1.624521 6 Li py - 17 1.532589 1 Li pz 15 1.500221 1 Li px - 76 -1.472014 5 Li pz 132 -1.428441 7 Li px + 14 21.100406 1 Li s 73 -9.009197 5 Li s + 131 -9.044249 7 Li s 16 4.269171 1 Li py + 102 -2.539799 6 Li s 104 1.716011 6 Li py + 17 1.647928 1 Li pz 15 1.614029 1 Li px + 76 -1.595815 5 Li pz 132 -1.561256 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.861200D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.738764D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.381580 1 Li s 73 -9.625762 5 Li s - 131 -9.489209 7 Li s 102 8.116198 6 Li s - 16 3.640775 1 Li py 76 -2.369734 5 Li pz - 132 -2.343445 7 Li px 103 -1.359064 6 Li px - 105 -1.346090 6 Li pz 98 1.155849 6 Li s + 14 12.111119 1 Li s 73 -10.084160 5 Li s + 131 -9.998052 7 Li s 102 8.354766 6 Li s + 16 3.675922 1 Li py 76 -2.385120 5 Li pz + 132 -2.365690 7 Li px 103 -1.394902 6 Li px + 105 -1.372803 6 Li pz 98 1.268938 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.181029D-02 - MO Center= 1.3D-01, -1.3D+00, 1.3D-01, r^2= 8.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.044984D-02 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.493132 1 Li s 73 -17.074551 5 Li s - 131 -16.548552 7 Li s 76 -4.736006 5 Li pz - 132 -4.655510 7 Li px 15 4.073492 1 Li px - 17 3.812096 1 Li pz 104 2.858882 6 Li py - 10 2.191871 1 Li s 134 1.680302 7 Li pz + 14 34.739973 1 Li s 73 -17.304352 5 Li s + 131 -16.691725 7 Li s 76 -4.738365 5 Li pz + 132 -4.655937 7 Li px 15 4.246949 1 Li px + 17 3.940654 1 Li pz 104 2.826166 6 Li py + 10 2.484390 1 Li s 98 -1.731229 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.082865D-02 - MO Center= -2.4D-01, -2.4D+00, -2.5D-01, r^2= 7.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.928354D-02 + MO Center= -3.4D-01, -2.4D+00, -3.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -45.421492 7 Li s 73 45.192345 5 Li s - 17 17.978106 1 Li pz 15 -17.691010 1 Li px - 134 6.270398 7 Li pz 74 -6.149937 5 Li px - 75 -5.603897 5 Li py 133 5.581002 7 Li py - 76 5.134235 5 Li pz 132 -5.137056 7 Li px + 73 46.052129 5 Li s 131 -46.200564 7 Li s + 17 18.279977 1 Li pz 15 -17.985334 1 Li px + 134 6.602838 7 Li pz 74 -6.503765 5 Li px + 75 -5.521730 5 Li py 133 5.489780 7 Li py + 76 5.048422 5 Li pz 132 -5.040363 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.756022D-02 - MO Center= -9.7D-01, -9.9D-01, -9.5D-01, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.681437D-02 + MO Center= -1.0D+00, -1.0D+00, -9.7D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.950919 1 Li s 73 -23.662057 5 Li s - 131 -23.756048 7 Li s 134 5.488905 7 Li pz - 74 5.421034 5 Li px 16 5.238268 1 Li py - 76 -2.995809 5 Li pz 132 -2.942773 7 Li px - 102 -2.614877 6 Li s 75 2.210176 5 Li py + 14 51.416570 1 Li s 131 -23.725196 7 Li s + 73 -23.500818 5 Li s 134 5.495975 7 Li pz + 74 5.392755 5 Li px 16 4.929962 1 Li py + 102 -3.257495 6 Li s 76 -2.905716 5 Li pz + 132 -2.853556 7 Li px 75 2.138273 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.713323D-02 - MO Center= 8.4D-02, -5.7D-01, 9.4D-02, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.573316D-02 + MO Center= 2.9D-01, -6.4D-01, 2.8D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.304174 5 Li s 131 -6.207827 7 Li s - 17 4.982539 1 Li pz 15 -4.951579 1 Li px - 105 -4.043068 6 Li pz 103 3.938908 6 Li px - 74 -3.832921 5 Li px 134 3.825766 7 Li pz - 69 1.142444 5 Li s 127 -1.121647 7 Li s + 73 6.876549 5 Li s 131 -6.647346 7 Li s + 15 -4.885620 1 Li px 17 4.902827 1 Li pz + 105 -3.957177 6 Li pz 74 -3.933282 5 Li px + 134 3.899151 7 Li pz 103 3.844882 6 Li px + 69 1.129166 5 Li s 127 -1.095733 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.429571D-02 - MO Center= 1.1D+00, -1.1D+00, 1.1D+00, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.328520D-02 + MO Center= 7.7D-01, -9.7D-01, 7.7D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.382883 6 Li s 14 43.799157 1 Li s - 103 8.741470 6 Li px 105 8.593062 6 Li pz - 17 7.605620 1 Li pz 15 7.525803 1 Li px - 73 2.009125 5 Li s 150 1.818252 8 H s - 131 1.621530 7 Li s 98 1.521555 6 Li s + 102 -45.512400 6 Li s 14 42.539856 1 Li s + 103 8.365668 6 Li px 105 8.170200 6 Li pz + 15 7.355345 1 Li px 17 7.386972 1 Li pz + 10 2.230012 1 Li s 150 1.717423 8 H s + 73 1.556378 5 Li s 69 -1.525267 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.301802D-02 - MO Center= -1.5D+00, 1.6D-01, -1.5D+00, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.204303D-02 + MO Center= -1.6D+00, 9.4D-02, -1.6D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.533357 5 Li s 131 -18.098058 7 Li s - 76 5.175971 5 Li pz 132 -5.088058 7 Li px - 17 3.047557 1 Li pz 15 -3.016955 1 Li px - 33 -2.636230 2 H s 53 2.612987 4 H s - 105 2.510097 6 Li pz 103 -2.439354 6 Li px + 73 17.297968 5 Li s 131 -16.813201 7 Li s + 76 5.151611 5 Li pz 132 -5.052871 7 Li px + 105 3.035418 6 Li pz 103 -2.790319 6 Li px + 33 -2.652708 2 H s 53 2.627172 4 H s + 17 2.248831 1 Li pz 15 -2.103183 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.209912D-02 - MO Center= -4.9D-02, -6.9D-01, -5.8D-02, r^2= 5.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.164360D-02 + MO Center= 2.6D-01, -6.5D-01, 2.2D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.669958 1 Li s 14 8.062506 1 Li s - 73 -7.765921 5 Li s 131 -7.722022 7 Li s - 102 7.620540 6 Li s 69 -4.292921 5 Li s - 127 -4.306399 7 Li s 12 2.473703 1 Li py - 98 -2.457116 6 Li s 130 1.966520 7 Li pz + 102 16.857555 6 Li s 10 8.180713 1 Li s + 131 -5.853988 7 Li s 73 -5.789814 5 Li s + 14 -5.177449 1 Li s 69 -4.010452 5 Li s + 127 -4.026458 7 Li s 103 -3.379994 6 Li px + 105 -3.302736 6 Li pz 12 2.195453 1 Li py - Vector 38 Occ=0.000000D+00 E=-1.898513D-02 - MO Center= -7.1D-01, -9.1D-01, -7.3D-01, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-1.843027D-02 + MO Center= -4.9D-01, -8.3D-01, -5.2D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.432603 1 Li s 102 -17.383512 6 Li s - 131 -8.158143 7 Li s 73 -7.767231 5 Li s - 98 -7.097776 6 Li s 17 4.394722 1 Li pz - 15 4.342896 1 Li px 33 3.993407 2 H s - 53 3.990832 4 H s 16 3.729852 1 Li py + 14 34.283607 1 Li s 102 -17.268405 6 Li s + 131 -8.233239 7 Li s 73 -7.682110 5 Li s + 98 -7.486623 6 Li s 17 4.392752 1 Li pz + 15 4.270702 1 Li px 33 3.857160 2 H s + 53 3.857061 4 H s 16 3.627213 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.574090D-02 - MO Center= -4.5D-01, 7.1D-01, -3.8D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.484950D-02 + MO Center= -4.5D-01, 8.6D-01, -2.9D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.014326 5 Li s 131 -21.280722 7 Li s - 17 10.275387 1 Li pz 15 -10.213937 1 Li px - 127 6.064701 7 Li s 69 -5.994628 5 Li s - 11 4.568650 1 Li px 74 -4.092262 5 Li px - 134 4.082264 7 Li pz 13 -3.991440 1 Li pz + 73 24.425154 5 Li s 131 -21.911230 7 Li s + 15 -10.359590 1 Li px 17 10.333984 1 Li pz + 127 6.164463 7 Li s 69 -5.980355 5 Li s + 11 4.567000 1 Li px 74 -4.347960 5 Li px + 134 4.328020 7 Li pz 13 -3.692991 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.536504D-02 - MO Center= -1.3D+00, -8.9D-02, -1.4D+00, r^2= 4.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.462358D-02 + MO Center= -1.2D+00, -1.7D-01, -1.4D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.310382 6 Li s 131 -10.559984 7 Li s - 10 -7.810672 1 Li s 73 -6.070190 5 Li s - 98 4.783749 6 Li s 13 -3.317587 1 Li pz - 105 -3.277901 6 Li pz 103 -3.236142 6 Li px - 132 -2.790503 7 Li px 14 -2.493149 1 Li s + 102 18.915666 6 Li s 131 -11.285677 7 Li s + 10 -7.669738 1 Li s 98 4.616912 6 Li s + 73 -3.990845 5 Li s 13 -3.474371 1 Li pz + 14 -3.311388 1 Li s 105 -3.233755 6 Li pz + 103 -3.209948 6 Li px 132 -2.763755 7 Li px - Vector 41 Occ=0.000000D+00 E=-1.270210D-02 - MO Center= 2.5D-01, 1.4D+00, 2.6D-01, r^2= 6.2D+01 + Vector 41 Occ=0.000000D+00 E=-1.174701D-02 + MO Center= 1.2D-01, 1.3D+00, 1.3D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.077307 1 Li s 73 -18.663136 5 Li s - 131 -18.423992 7 Li s 16 6.341456 1 Li py - 74 4.329104 5 Li px 134 4.333039 7 Li pz - 98 -3.769208 6 Li s 76 -2.928642 5 Li pz - 132 -2.851305 7 Li px 10 2.663832 1 Li s + 14 38.936126 1 Li s 73 -20.073387 5 Li s + 131 -19.839226 7 Li s 16 6.384053 1 Li py + 74 4.533371 5 Li px 134 4.543262 7 Li pz + 98 -3.438269 6 Li s 76 -3.264308 5 Li pz + 132 -3.182910 7 Li px 10 2.063201 1 Li s - Vector 42 Occ=0.000000D+00 E= 6.185231D-04 - MO Center= 2.2D-01, -1.5D+00, 2.2D-01, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 2.641700D-04 + MO Center= 1.5D-01, -1.7D+00, 1.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.556754 6 Li s 73 -5.629570 5 Li s - 131 -5.294360 7 Li s 69 -5.121299 5 Li s - 127 -5.107038 7 Li s 98 -5.025882 6 Li s - 10 4.542936 1 Li s 33 3.068018 2 H s - 53 3.029076 4 H s 103 -2.742017 6 Li px + 102 14.538263 6 Li s 73 -5.045107 5 Li s + 69 -4.917783 5 Li s 127 -4.909071 7 Li s + 98 -4.868143 6 Li s 131 -4.774056 7 Li s + 10 4.314526 1 Li s 33 3.052528 2 H s + 53 3.026752 4 H s 103 -2.659644 6 Li px - Vector 43 Occ=0.000000D+00 E= 1.678603D-03 - MO Center= -2.5D-01, 1.3D-01, -2.4D-01, r^2= 3.8D+01 + Vector 43 Occ=0.000000D+00 E= 2.150534D-03 + MO Center= -2.1D-01, 3.3D-01, -2.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.033248 1 Li s 73 -7.848403 5 Li s - 131 -7.762033 7 Li s 76 -1.480701 5 Li pz - 132 -1.458523 7 Li px 134 1.410175 7 Li pz - 74 1.395824 5 Li px 69 1.031799 5 Li s - 127 1.030708 7 Li s 16 1.019271 1 Li py + 14 15.931499 1 Li s 73 -7.611806 5 Li s + 131 -7.576821 7 Li s 76 -1.416567 5 Li pz + 102 -1.421933 6 Li s 134 1.418379 7 Li pz + 74 1.398602 5 Li px 132 -1.397930 7 Li px + 69 1.313694 5 Li s 127 1.311825 7 Li s - Vector 44 Occ=0.000000D+00 E= 5.091164D-03 - MO Center= -4.1D-01, -2.6D+00, -4.3D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 5.310249D-03 + MO Center= -3.6D-01, -2.5D+00, -3.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.053948 5 Li s 131 -23.117083 7 Li s - 17 11.208653 1 Li pz 15 -11.005567 1 Li px - 134 3.091395 7 Li pz 74 -3.040742 5 Li px - 53 2.924447 4 H s 33 -2.900297 2 H s - 75 -2.813069 5 Li py 133 2.793098 7 Li py + 73 25.198330 5 Li s 131 -25.204440 7 Li s + 17 11.922362 1 Li pz 15 -11.714138 1 Li px + 33 -3.705920 2 H s 53 3.708043 4 H s + 134 3.458792 7 Li pz 74 -3.412211 5 Li px + 75 -3.048368 5 Li py 133 3.025248 7 Li py - Vector 45 Occ=0.000000D+00 E= 7.574372D-03 - MO Center= -6.9D-01, -3.9D-01, -6.9D-01, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 7.784809D-03 + MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.227158 1 Li s 102 -9.855909 6 Li s - 131 -6.530658 7 Li s 73 -6.443742 5 Li s - 15 3.094106 1 Li px 17 3.058533 1 Li pz - 10 -1.993474 1 Li s 76 -1.929655 5 Li pz - 132 -1.927364 7 Li px 103 1.590315 6 Li px + 73 10.747243 5 Li s 131 -10.575130 7 Li s + 33 -3.340175 2 H s 53 3.300607 4 H s + 15 -2.758697 1 Li px 17 2.771863 1 Li pz + 75 -1.831514 5 Li py 133 1.801594 7 Li py + 105 1.496300 6 Li pz 103 -1.456074 6 Li px - Vector 46 Occ=0.000000D+00 E= 8.075305D-03 - MO Center= -9.9D-01, -1.7D+00, -9.6D-01, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 8.203090D-03 + MO Center= -6.7D-01, -3.7D-01, -6.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.941042 5 Li s 131 -13.744235 7 Li s - 17 4.435243 1 Li pz 15 -4.406851 1 Li px - 33 -3.334872 2 H s 53 3.304831 4 H s - 75 -2.304722 5 Li py 133 2.261682 7 Li py - 76 1.625815 5 Li pz 132 -1.546828 7 Li px + 14 23.124520 1 Li s 102 -10.076517 6 Li s + 73 -6.353470 5 Li s 131 -6.310180 7 Li s + 15 3.178328 1 Li px 17 3.096546 1 Li pz + 10 -2.283774 1 Li s 76 -1.903010 5 Li pz + 132 -1.885967 7 Li px 103 1.653903 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.648643D-02 - MO Center= -6.6D-01, -3.1D-01, -6.4D-01, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 1.593357D-02 + MO Center= -6.0D-01, -3.2D-01, -5.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.639926 5 Li s 131 -21.296475 7 Li s - 17 6.316592 1 Li pz 15 -6.226376 1 Li px - 33 -4.368600 2 H s 53 4.303702 4 H s - 76 3.447742 5 Li pz 132 -3.343570 7 Li px - 134 3.248988 7 Li pz 74 -3.232493 5 Li px + 73 17.406560 5 Li s 131 -17.292995 7 Li s + 17 4.733608 1 Li pz 15 -4.692942 1 Li px + 33 -4.189959 2 H s 53 4.162000 4 H s + 76 2.879845 5 Li pz 132 -2.836155 7 Li px + 134 2.733975 7 Li pz 74 -2.707754 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.741368D-02 - MO Center= 5.7D-01, -1.8D+00, 5.6D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.786847D-02 + MO Center= 5.4D-01, -1.8D+00, 5.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.010505 6 Li s 131 -16.856033 7 Li s - 73 -16.311876 5 Li s 14 10.827453 1 Li s - 98 -8.288640 6 Li s 132 -3.969827 7 Li px - 76 -3.900787 5 Li pz 103 -3.543106 6 Li px - 105 -3.432726 6 Li pz 16 3.153238 1 Li py + 102 23.474158 6 Li s 131 -17.360245 7 Li s + 73 -17.208010 5 Li s 14 11.744510 1 Li s + 98 -8.304126 6 Li s 76 -4.085833 5 Li pz + 132 -4.093685 7 Li px 103 -3.542199 6 Li px + 105 -3.457600 6 Li pz 16 3.174527 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.341351D-02 + Vector 49 Occ=0.000000D+00 E= 2.383283D-02 MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.826408 1 Li s 102 -22.484715 6 Li s - 15 4.858294 1 Li px 17 4.780136 1 Li pz - 103 3.959715 6 Li px 105 3.890155 6 Li pz - 10 -3.701604 1 Li s 98 3.444828 6 Li s - 16 2.438242 1 Li py 73 -1.726943 5 Li s + 14 27.655820 1 Li s 102 -22.548560 6 Li s + 15 4.944914 1 Li px 17 4.890972 1 Li pz + 103 4.002524 6 Li px 10 -3.963950 1 Li s + 105 3.943302 6 Li pz 98 3.709075 6 Li s + 16 2.397913 1 Li py 131 -2.082873 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.803702D-02 - MO Center= -5.4D-01, -6.2D-01, -5.1D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.891804D-02 + MO Center= -7.1D-01, -5.5D-01, -6.7D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.991705 7 Li s 73 4.876440 5 Li s - 17 3.485646 1 Li pz 15 -3.406446 1 Li px - 33 2.839665 2 H s 53 -2.779968 4 H s - 134 2.143792 7 Li pz 74 -2.119945 5 Li px - 105 -1.815690 6 Li pz 103 1.806214 6 Li px + 131 -13.849450 7 Li s 73 13.674789 5 Li s + 17 6.548848 1 Li pz 15 -6.410229 1 Li px + 134 3.342857 7 Li pz 33 3.268916 2 H s + 74 -3.285216 5 Li px 53 -3.227687 4 H s + 128 -1.643412 7 Li px 72 1.580894 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.001330D-02 - MO Center= -1.4D-01, -1.2D+00, -1.2D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.031848D-02 + MO Center= -1.8D-03, -1.2D+00, 6.0D-04, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.776452 7 Li s 73 32.169720 5 Li s - 17 11.132053 1 Li pz 15 -10.832946 1 Li px - 33 4.606119 2 H s 76 4.597008 5 Li pz - 132 -4.602769 7 Li px 53 -4.569591 4 H s - 69 -4.341159 5 Li s 127 4.065021 7 Li s + 131 -34.332905 7 Li s 73 33.875702 5 Li s + 17 11.280187 1 Li pz 15 -11.026112 1 Li px + 76 4.948530 5 Li pz 132 -4.939051 7 Li px + 69 -4.699705 5 Li s 127 4.485044 7 Li s + 134 4.087480 7 Li pz 74 -3.896277 5 Li px - Vector 52 Occ=0.000000D+00 E= 3.096570D-02 - MO Center= 2.9D-01, -6.6D-01, 2.8D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.112054D-02 + MO Center= 2.2D-01, -5.7D-01, 1.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.527478 1 Li s 98 6.442451 6 Li s - 73 -5.525518 5 Li s 131 -2.837805 7 Li s - 127 -2.633887 7 Li s 69 -2.333317 5 Li s - 100 2.310437 6 Li py 99 -2.049021 6 Li px - 101 -1.922024 6 Li pz 43 1.736266 3 H s + 14 12.888567 1 Li s 73 -6.826884 5 Li s + 98 6.343956 6 Li s 131 -4.008963 7 Li s + 127 -2.712573 7 Li s 69 -2.410674 5 Li s + 100 2.341757 6 Li py 99 -1.970644 6 Li px + 16 1.863784 1 Li py 101 -1.855986 6 Li pz - Vector 53 Occ=0.000000D+00 E= 3.301878D-02 - MO Center= -6.2D-01, -1.7D+00, -6.8D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.350888D-02 + MO Center= -5.3D-01, -1.8D+00, -5.5D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.221786 1 Li s 73 -16.349588 5 Li s - 102 -16.420748 6 Li s 131 -15.702870 7 Li s - 53 4.982110 4 H s 33 4.832302 2 H s - 16 3.831450 1 Li py 15 3.756556 1 Li px - 17 3.485319 1 Li pz 74 3.092211 5 Li px + 14 47.250218 1 Li s 73 -15.786732 5 Li s + 131 -15.534907 7 Li s 102 -15.287008 6 Li s + 53 5.091252 4 H s 33 5.058508 2 H s + 15 3.610468 1 Li px 17 3.482174 1 Li pz + 16 3.372324 1 Li py 74 3.018157 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.822585D-02 + Vector 54 Occ=0.000000D+00 E= 4.797368D-02 MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.378471 1 Li s 73 -13.653984 5 Li s - 131 -13.671848 7 Li s 10 -12.292652 1 Li s - 102 -7.107851 6 Li s 69 4.875317 5 Li s - 127 4.867108 7 Li s 33 -4.774233 2 H s - 53 -4.796092 4 H s 98 4.575743 6 Li s + 14 35.817135 1 Li s 73 -13.971774 5 Li s + 131 -13.956513 7 Li s 10 -11.957659 1 Li s + 102 -6.946388 6 Li s 33 -4.945549 2 H s + 53 -4.926420 4 H s 69 4.860378 5 Li s + 127 4.858706 7 Li s 98 4.487967 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.903387D-02 - MO Center= -9.5D-01, -1.1D+00, -9.4D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.860889D-02 + MO Center= -9.8D-01, -1.0D+00, -9.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.335423 1 Li s 131 -7.531448 7 Li s - 73 -7.460387 5 Li s 98 -5.747031 6 Li s - 10 -3.353352 1 Li s 102 3.242289 6 Li s - 16 3.015445 1 Li py 53 2.638069 4 H s - 33 2.588281 2 H s 12 -2.407263 1 Li py + 14 13.294580 1 Li s 131 -8.079011 7 Li s + 73 -8.003342 5 Li s 98 -5.760069 6 Li s + 10 -3.504737 1 Li s 102 3.407797 6 Li s + 16 3.128287 1 Li py 53 2.662453 4 H s + 33 2.620029 2 H s 12 -2.422002 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.588393D-02 - MO Center= 8.9D-02, -6.0D-01, 7.1D-02, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.613513D-02 + MO Center= 7.7D-02, -6.4D-01, 5.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.718304 5 Li s 131 -8.597290 7 Li s - 53 4.836674 4 H s 33 -4.804283 2 H s - 69 -4.515257 5 Li s 127 4.459367 7 Li s - 17 2.333878 1 Li pz 15 -2.316233 1 Li px - 76 1.887822 5 Li pz 132 -1.847619 7 Li px + 73 8.270091 5 Li s 131 -8.138536 7 Li s + 53 4.982871 4 H s 33 -4.946030 2 H s + 69 -4.432151 5 Li s 127 4.369458 7 Li s + 15 -2.090047 1 Li px 17 2.099191 1 Li pz + 76 1.837455 5 Li pz 132 -1.796710 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.541133D-02 - MO Center= -6.1D-01, -1.2D+00, -6.2D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.501966D-02 + MO Center= -6.2D-01, -1.1D+00, -6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.755986 2 H s 53 7.729860 4 H s - 10 -6.800561 1 Li s 102 2.860693 6 Li s - 11 -2.205552 1 Li px 13 -2.134592 1 Li pz - 94 -1.339065 6 Li s 12 -1.320027 1 Li py - 98 -1.309246 6 Li s 127 -1.279645 7 Li s + 33 7.708520 2 H s 53 7.663097 4 H s + 10 -6.842016 1 Li s 11 -2.161874 1 Li px + 13 -2.118879 1 Li pz 102 1.576761 6 Li s + 94 -1.382178 6 Li s 12 -1.261703 1 Li py + 98 -1.239002 6 Li s 127 -1.222692 7 Li s - Vector 58 Occ=0.000000D+00 E= 8.104957D-02 - MO Center= 5.2D-01, 3.5D+00, 5.3D-01, r^2= 1.5D+01 + Vector 58 Occ=0.000000D+00 E= 7.947715D-02 + MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.723744 6 Li s 14 -11.991119 1 Li s - 150 -5.281783 8 H s 43 5.176661 3 H s - 73 -3.455928 5 Li s 131 -3.095487 7 Li s - 103 -3.030801 6 Li px 105 -2.989608 6 Li pz - 149 2.725660 8 H s 42 -2.706453 3 H s + 102 19.629631 6 Li s 14 -12.675217 1 Li s + 150 -5.254424 8 H s 43 5.151662 3 H s + 73 -3.506009 5 Li s 131 -3.272166 7 Li s + 103 -3.157330 6 Li px 105 -3.119356 6 Li pz + 149 2.676080 8 H s 42 -2.649137 3 H s - Vector 59 Occ=0.000000D+00 E= 8.227371D-02 - MO Center= -6.2D-01, -1.3D+00, -5.9D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.304492D-02 + MO Center= -6.3D-01, -1.3D+00, -6.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.825203 7 Li s 73 -5.793553 5 Li s - 69 5.588561 5 Li s 127 -5.582851 7 Li s - 13 4.083098 1 Li pz 11 -3.950466 1 Li px - 15 3.027243 1 Li px 17 -2.998929 1 Li pz - 130 1.975050 7 Li pz 70 -1.936992 5 Li px + 73 -5.828866 5 Li s 127 -5.771650 7 Li s + 69 5.729831 5 Li s 131 5.743185 7 Li s + 13 4.116317 1 Li pz 11 -4.015247 1 Li px + 15 2.984593 1 Li px 17 -2.991170 1 Li pz + 130 2.067469 7 Li pz 70 -2.026122 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.916138D-02 - MO Center= 3.1D-02, -8.5D-01, -4.4D-03, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.896717D-02 + MO Center= 4.4D-02, -8.7D-01, 2.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.017454 1 Li s 98 -6.254747 6 Li s - 131 -4.741265 7 Li s 73 -4.622398 5 Li s - 10 4.251511 1 Li s 53 3.829679 4 H s - 33 3.777447 2 H s 69 -3.126229 5 Li s - 127 -3.012452 7 Li s 99 1.778783 6 Li px + 14 10.121142 1 Li s 98 -6.128013 6 Li s + 131 -4.754911 7 Li s 73 -4.607236 5 Li s + 10 4.192230 1 Li s 53 4.003532 4 H s + 33 3.948216 2 H s 69 -3.270522 5 Li s + 127 -3.125335 7 Li s 99 1.731840 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.140308D-01 - MO Center= -6.2D-01, -6.6D-01, -6.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.130869D-01 + MO Center= -6.2D-01, -6.6D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.492568 2 H s 53 -2.465676 4 H s - 13 -1.038625 1 Li pz 11 1.011502 1 Li px - 52 0.939506 4 H s 32 -0.931218 2 H s - 83 0.584629 5 Li dxx 146 -0.580614 7 Li dzz - 131 -0.457731 7 Li s 142 0.440404 7 Li dxy + 33 2.420015 2 H s 53 -2.376282 4 H s + 13 -0.967766 1 Li pz 11 0.936456 1 Li px + 52 0.902197 4 H s 32 -0.889615 2 H s + 83 0.567004 5 Li dxx 146 -0.564920 7 Li dzz + 131 -0.529735 7 Li s 73 0.491306 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.210666D-01 - MO Center= -1.4D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.217126D-01 + MO Center= -1.6D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.819345 1 Li s 53 -2.417480 4 H s - 33 -2.083464 2 H s 14 1.702480 1 Li s - 98 -1.571042 6 Li s 94 1.169641 6 Li s - 131 -1.102623 7 Li s 11 1.027377 1 Li px - 73 -0.937099 5 Li s 99 0.927893 6 Li px + 10 2.861202 1 Li s 53 -2.490664 4 H s + 33 -2.303002 2 H s 14 1.456457 1 Li s + 98 -1.450112 6 Li s 94 1.164353 6 Li s + 131 -1.017732 7 Li s 11 0.990423 1 Li px + 73 -0.899145 5 Li s 99 0.873325 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.231178D-01 - MO Center= -2.3D-01, -9.0D-01, -2.7D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.248923D-01 + MO Center= -2.3D-01, -9.0D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.847146 2 H s 53 -3.609391 4 H s - 13 -1.910363 1 Li pz 11 1.793164 1 Li px - 73 1.469590 5 Li s 131 -1.410569 7 Li s - 17 1.095336 1 Li pz 69 -1.095455 5 Li s - 15 -1.053870 1 Li px 127 1.054881 7 Li s + 33 3.812105 2 H s 53 -3.647923 4 H s + 13 -1.957583 1 Li pz 11 1.875453 1 Li px + 73 1.421529 5 Li s 131 -1.397329 7 Li s + 69 -1.192403 5 Li s 127 1.157012 7 Li s + 17 1.083517 1 Li pz 15 -1.048790 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.376188D-01 - MO Center= -5.4D-01, -9.2D-01, -5.5D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.373858D-01 + MO Center= -5.1D-01, -9.2D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.289916 1 Li s 98 -2.486390 6 Li s - 33 2.217632 2 H s 53 2.223093 4 H s - 69 -2.150887 5 Li s 127 -2.141228 7 Li s - 14 1.242792 1 Li s 6 -0.854529 1 Li s - 99 0.832532 6 Li px 101 0.822382 6 Li pz + 10 3.259153 1 Li s 98 -2.575081 6 Li s + 53 2.253924 4 H s 33 2.240444 2 H s + 69 -2.121069 5 Li s 127 -2.113013 7 Li s + 14 1.205074 1 Li s 99 0.873646 6 Li px + 101 0.864033 6 Li pz 6 -0.858925 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.461996D-01 - MO Center= -6.6D-01, -7.4D-01, -6.5D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.453546D-01 + MO Center= -6.4D-01, -7.5D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.770482 5 Li s 131 -3.743798 7 Li s - 33 -3.292799 2 H s 53 3.300476 4 H s - 17 1.640056 1 Li pz 15 -1.615293 1 Li px - 69 -1.468106 5 Li s 127 1.442781 7 Li s - 85 -0.877573 5 Li dxz 143 0.866245 7 Li dxz + 73 -3.682861 5 Li s 131 3.642415 7 Li s + 33 3.440562 2 H s 53 -3.429497 4 H s + 17 -1.597806 1 Li pz 15 1.576117 1 Li px + 69 1.551687 5 Li s 127 -1.533048 7 Li s + 85 0.866936 5 Li dxz 143 -0.854654 7 Li dxz - Vector 66 Occ=0.000000D+00 E= 1.573253D-01 - MO Center= -5.5D-01, -7.3D-01, -5.5D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.574266D-01 + MO Center= -5.3D-01, -7.4D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.731284 1 Li s 98 -3.908935 6 Li s - 33 3.131970 2 H s 53 3.097024 4 H s - 69 -1.915746 5 Li s 127 -1.915866 7 Li s - 12 1.253795 1 Li py 102 1.160300 6 Li s - 84 1.146230 5 Li dxy 145 1.142778 7 Li dyz + 10 4.508971 1 Li s 98 -3.845242 6 Li s + 33 3.297702 2 H s 53 3.259742 4 H s + 69 -1.911929 5 Li s 127 -1.914266 7 Li s + 102 1.300332 6 Li s 12 1.191888 1 Li py + 6 -1.133969 1 Li s 84 1.137185 5 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.704756D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.717512D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.084494 2 H s 53 -1.083218 4 H s - 142 0.966877 7 Li dxy 87 -0.959558 5 Li dyz - 116 -0.933305 6 Li dyz 113 0.917117 6 Li dxy - 32 0.906499 2 H s 52 -0.902107 4 H s - 73 -0.703309 5 Li s 131 0.682152 7 Li s + 33 1.063766 2 H s 53 -1.056609 4 H s + 142 0.981096 7 Li dxy 87 -0.975249 5 Li dyz + 32 0.962762 2 H s 52 -0.957913 4 H s + 116 -0.927247 6 Li dyz 113 0.911411 6 Li dxy + 73 -0.758770 5 Li s 131 0.734129 7 Li s - Vector 68 Occ=0.000000D+00 E= 1.876485D-01 - MO Center= -2.0D-01, -7.1D-01, -2.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.879492D-01 + MO Center= -2.2D-01, -7.1D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.556474 6 Li s 14 -2.533210 1 Li s - 10 2.411352 1 Li s 98 -1.816836 6 Li s - 73 -1.022683 5 Li s 87 -1.017433 5 Li dyz - 142 -1.017220 7 Li dxy 131 -1.003844 7 Li s - 103 -0.796163 6 Li px 105 -0.786274 6 Li pz + 102 4.407830 6 Li s 14 -2.646705 1 Li s + 10 2.348548 1 Li s 98 -1.743137 6 Li s + 87 -1.009789 5 Li dyz 142 -1.009656 7 Li dxy + 73 -0.899200 5 Li s 131 -0.881001 7 Li s + 103 -0.771388 6 Li px 105 -0.761975 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.061903D-01 - MO Center= 6.5D-02, -1.3D+00, 6.0D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.067536D-01 + MO Center= 6.2D-02, -1.3D+00, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.723907 1 Li s 33 3.486819 2 H s - 53 3.448755 4 H s 10 3.150283 1 Li s - 69 -3.110344 5 Li s 127 -3.110438 7 Li s - 73 -1.976832 5 Li s 131 -1.932906 7 Li s - 98 -1.782473 6 Li s 114 1.547324 6 Li dxz + 14 4.339310 1 Li s 33 3.537801 2 H s + 53 3.495599 4 H s 10 3.133172 1 Li s + 69 -3.134436 5 Li s 127 -3.142469 7 Li s + 73 -1.878565 5 Li s 131 -1.832841 7 Li s + 98 -1.678892 6 Li s 114 1.548767 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.199226D-01 - MO Center= -4.5D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.203390D-01 + MO Center= -4.4D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.435064 7 Li s 53 -3.326927 4 H s - 73 -3.307207 5 Li s 33 3.208417 2 H s - 17 -1.953886 1 Li pz 15 1.897076 1 Li px - 9 -1.284983 1 Li pz 7 1.259704 1 Li px - 145 1.060778 7 Li dyz 84 -1.054291 5 Li dxy + 131 3.468840 7 Li s 73 -3.433539 5 Li s + 53 -3.278821 4 H s 33 3.251195 2 H s + 17 -1.982643 1 Li pz 15 1.944350 1 Li px + 9 -1.287865 1 Li pz 7 1.259635 1 Li px + 84 -1.059281 5 Li dxy 145 1.061365 7 Li dyz - Vector 71 Occ=0.000000D+00 E= 2.202404D-01 - MO Center= 2.0D-01, -1.1D+00, 1.9D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.208242D-01 + MO Center= 2.3D-01, -1.2D+00, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.302717 6 Li s 14 -4.354116 1 Li s - 73 2.687884 5 Li s 131 2.522332 7 Li s - 33 -2.145571 2 H s 53 -1.964833 4 H s - 127 -1.834200 7 Li s 69 -1.800577 5 Li s - 10 1.657487 1 Li s 99 -1.443951 6 Li px + 98 5.499223 6 Li s 14 -4.837345 1 Li s + 73 2.991640 5 Li s 131 2.930161 7 Li s + 33 -2.366189 2 H s 53 -2.286580 4 H s + 127 -1.742382 7 Li s 69 -1.729637 5 Li s + 10 1.698737 1 Li s 99 -1.429622 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.393944D-01 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.379114D-01 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.167331 6 Li s 33 -5.552118 2 H s - 53 -5.503202 4 H s 14 -4.214862 1 Li s - 6 1.722522 1 Li s 99 -1.477815 6 Li px - 101 -1.472629 6 Li pz 131 1.397790 7 Li s - 73 1.380607 5 Li s 94 1.067599 6 Li s + 98 -6.231322 6 Li s 33 5.739322 2 H s + 53 5.710459 4 H s 14 4.198324 1 Li s + 6 -1.727261 1 Li s 99 1.487424 6 Li px + 101 1.474649 6 Li pz 131 -1.383501 7 Li s + 73 -1.342422 5 Li s 32 1.182999 2 H s - Vector 73 Occ=0.000000D+00 E= 2.435826D-01 - MO Center= -2.4D-02, -1.1D+00, -2.5D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.453173D-01 + MO Center= -1.7D-02, -1.2D+00, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.464501 4 H s 33 3.373958 2 H s - 131 2.917121 7 Li s 73 -2.896389 5 Li s - 69 2.733256 5 Li s 127 -2.716286 7 Li s - 52 -2.019860 4 H s 32 2.009272 2 H s - 65 1.089342 5 Li s 68 1.085225 5 Li pz + 33 3.439929 2 H s 53 -3.447670 4 H s + 73 -2.895537 5 Li s 131 2.888739 7 Li s + 69 2.760020 5 Li s 127 -2.755836 7 Li s + 32 2.163116 2 H s 52 -2.153870 4 H s + 65 1.188282 5 Li s 123 -1.188592 7 Li s - Vector 74 Occ=0.000000D+00 E= 2.605908D-01 - MO Center= -9.5D-01, -1.3D+00, -9.2D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.603670D-01 + MO Center= -9.5D-01, -1.2D+00, -9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.434239 4 H s 29 -1.396232 1 Li dzz - 24 1.384653 1 Li dxx 32 1.319792 2 H s - 127 0.754562 7 Li s 69 -0.690154 5 Li s - 146 -0.587962 7 Li dzz 83 0.576257 5 Li dxx - 128 0.532084 7 Li px 72 -0.522698 5 Li pz + 52 -1.364320 4 H s 29 -1.355980 1 Li dzz + 24 1.346494 1 Li dxx 32 1.255181 2 H s + 127 0.852510 7 Li s 69 -0.795373 5 Li s + 146 -0.615620 7 Li dzz 83 0.605864 5 Li dxx + 128 0.567239 7 Li px 72 -0.559715 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.733604D-01 - MO Center= 1.9D-01, -1.1D+00, 1.5D-01, r^2= 1.8D+01 + Vector 75 Occ=0.000000D+00 E= 2.726792D-01 + MO Center= 1.4D-01, -9.7D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.266789 2 H s 53 5.274013 4 H s - 14 4.673728 1 Li s 94 -4.473800 6 Li s - 32 4.150130 2 H s 52 4.090251 4 H s - 73 -3.550948 5 Li s 131 -3.555862 7 Li s - 102 3.454860 6 Li s 95 2.993527 6 Li px + 14 5.280510 1 Li s 33 4.957697 2 H s + 53 4.938742 4 H s 94 -4.430297 6 Li s + 32 4.381248 2 H s 52 4.314361 4 H s + 73 -3.595949 5 Li s 131 -3.578540 7 Li s + 65 -3.048119 5 Li s 123 -3.054738 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.768481D-01 - MO Center= -6.1D-01, -8.8D-01, -6.1D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.757513D-01 + MO Center= -6.0D-01, -9.7D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.617241 1 Li s 102 -4.158471 6 Li s - 73 -3.128786 5 Li s 131 -3.142416 7 Li s - 32 1.511147 2 H s 52 1.509938 4 H s - 98 1.196347 6 Li s 27 1.181189 1 Li dyy - 33 -1.101840 2 H s 25 1.081731 1 Li dxy + 14 9.996974 1 Li s 102 -4.585507 6 Li s + 131 -2.687814 7 Li s 73 -2.662185 5 Li s + 33 -1.631941 2 H s 53 -1.595550 4 H s + 98 1.409827 6 Li s 25 1.148148 1 Li dxy + 28 1.143034 1 Li dyz 27 1.086651 1 Li dyy - Vector 77 Occ=0.000000D+00 E= 2.977182D-01 - MO Center= -3.2D-01, -1.1D+00, -3.5D-01, r^2= 1.9D+01 + Vector 77 Occ=0.000000D+00 E= 2.954807D-01 + MO Center= -3.1D-01, -1.1D+00, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.094234 5 Li s 131 -10.030820 7 Li s - 33 -5.481832 2 H s 53 5.498988 4 H s - 32 -4.805198 2 H s 52 4.807075 4 H s - 65 -3.298508 5 Li s 68 -3.259359 5 Li pz - 123 3.244656 7 Li s 124 3.206616 7 Li px + 73 9.914829 5 Li s 131 -9.851751 7 Li s + 33 -5.336432 2 H s 53 5.347165 4 H s + 32 -4.831995 2 H s 52 4.837864 4 H s + 65 -3.305911 5 Li s 123 3.262968 7 Li s + 68 -3.214710 5 Li pz 124 3.167963 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.033914D-01 - MO Center= -8.2D-02, -1.1D+00, -8.4D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.028581D-01 + MO Center= -9.3D-02, -1.0D+00, -9.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.766395 1 Li s 102 -8.609041 6 Li s - 10 -6.897713 1 Li s 6 -3.792365 1 Li s - 7 -3.305072 1 Li px 9 -3.278644 1 Li pz - 94 3.245120 6 Li s 131 -3.083850 7 Li s - 73 -2.934639 5 Li s 98 2.763921 6 Li s + 14 14.973927 1 Li s 102 -8.658978 6 Li s + 10 -6.904202 1 Li s 6 -3.786934 1 Li s + 7 -3.322241 1 Li px 9 -3.282348 1 Li pz + 94 3.256419 6 Li s 131 -3.131044 7 Li s + 73 -3.059634 5 Li s 98 2.937505 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.271776D-01 - MO Center= -2.5D-01, -5.5D-01, -2.2D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.275302D-01 + MO Center= -2.0D-01, -5.8D-01, -1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.814599 6 Li s 131 -3.228270 7 Li s - 73 -3.101693 5 Li s 94 -2.947521 6 Li s - 26 2.728891 1 Li dxz 14 -2.656712 1 Li s - 123 2.630337 7 Li s 65 2.602087 5 Li s - 98 -2.373544 6 Li s 95 2.244508 6 Li px + 102 8.917482 6 Li s 131 -3.530087 7 Li s + 73 -3.430999 5 Li s 94 -3.003050 6 Li s + 26 2.734916 1 Li dxz 123 2.550069 7 Li s + 65 2.529887 5 Li s 98 -2.416494 6 Li s + 95 2.280644 6 Li px 97 2.248874 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.498944D-01 - MO Center= -4.1D-01, -5.8D-01, -5.0D-01, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.497582D-01 + MO Center= -4.5D-01, -6.4D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.601188 5 Li s 131 -9.809428 7 Li s - 17 3.470534 1 Li pz 15 -3.424876 1 Li px - 33 3.418464 2 H s 53 -3.226027 4 H s - 32 2.992603 2 H s 52 -2.768613 4 H s - 7 2.668432 1 Li px 9 -2.549493 1 Li pz + 73 10.861909 5 Li s 131 -10.540457 7 Li s + 17 3.649149 1 Li pz 15 -3.592114 1 Li px + 33 3.213145 2 H s 53 -3.144347 4 H s + 32 2.842629 2 H s 52 -2.749369 4 H s + 7 2.687940 1 Li px 9 -2.674925 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.504572D-01 - MO Center= 8.6D-03, 1.9D+00, 9.5D-02, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.509531D-01 + MO Center= 6.3D-02, 2.1D+00, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.101242 1 Li s 131 -4.861604 7 Li s - 73 -2.816466 5 Li s 6 -2.360934 1 Li s - 102 -2.001782 6 Li s 10 -1.763470 1 Li s - 127 1.633061 7 Li s 53 -1.459239 4 H s - 42 -1.385880 3 H s 98 1.391149 6 Li s + 14 9.468285 1 Li s 131 -4.471315 7 Li s + 73 -3.601390 5 Li s 6 -2.343722 1 Li s + 102 -1.986574 6 Li s 10 -1.596178 1 Li s + 127 1.544648 7 Li s 42 -1.426795 3 H s + 69 1.402336 5 Li s 149 -1.391304 8 H s - Vector 82 Occ=0.000000D+00 E= 3.583488D-01 - MO Center= -3.4D-01, -4.3D-01, 1.4D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.601638D-01 + MO Center= -1.2D+00, -5.6D-01, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.093365 1 Li s 10 -3.370989 1 Li s - 73 -2.714909 5 Li s 6 -2.244381 1 Li s - 131 -1.919854 7 Li s 33 -1.258380 2 H s - 127 1.180276 7 Li s 27 1.117015 1 Li dyy - 26 1.096266 1 Li dxz 69 0.900408 5 Li s + 73 -3.927567 5 Li s 14 3.843361 1 Li s + 10 -2.878724 1 Li s 33 -2.047962 2 H s + 6 -1.940511 1 Li s 127 1.617093 7 Li s + 32 -1.045310 2 H s 27 0.964896 1 Li dyy + 112 0.958052 6 Li dxx 143 -0.937809 7 Li dxz - Vector 83 Occ=0.000000D+00 E= 3.595205D-01 - MO Center= -4.1D-01, -8.9D-01, -8.6D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.604952D-01 + MO Center= 4.3D-01, -7.3D-01, -1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.273302 7 Li s 73 -2.665035 5 Li s - 53 1.991543 4 H s 33 -1.758646 2 H s - 69 -1.360499 5 Li s 25 1.221755 1 Li dxy - 28 -1.180923 1 Li dyz 127 1.090531 7 Li s - 85 0.988557 5 Li dxz 143 -0.855252 7 Li dxz + 131 4.179474 7 Li s 14 -2.699197 1 Li s + 53 2.229019 4 H s 10 1.996337 1 Li s + 69 -1.664556 5 Li s 73 -1.573079 5 Li s + 6 1.356213 1 Li s 52 1.149335 4 H s + 25 1.053401 1 Li dxy 85 1.031847 5 Li dxz - Vector 84 Occ=0.000000D+00 E= 3.623808D-01 - MO Center= -7.7D-01, -3.1D-01, -7.3D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.630119D-01 + MO Center= -7.4D-01, -2.8D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.904825 5 Li px 126 -0.898094 7 Li pz - 125 0.844739 7 Li py 9 -0.827277 1 Li pz - 67 -0.823090 5 Li py 7 0.818653 1 Li px - 121 -0.744802 7 Li py 63 0.735614 5 Li py - 131 0.703257 7 Li s 73 -0.671764 5 Li s + 131 -1.001895 7 Li s 73 0.955672 5 Li s + 66 -0.856875 5 Li px 125 -0.846712 7 Li py + 126 0.847666 7 Li pz 67 0.826258 5 Li py + 9 0.801003 1 Li pz 7 -0.795188 1 Li px + 121 0.763415 7 Li py 63 -0.758943 5 Li py - Vector 85 Occ=0.000000D+00 E= 3.692382D-01 - MO Center= -5.0D-01, -4.0D-01, -5.1D-01, r^2= 1.5D+01 + Vector 85 Occ=0.000000D+00 E= 3.697914D-01 + MO Center= -5.2D-01, -5.7D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.689125 1 Li s 102 -4.406296 6 Li s - 73 -4.058273 5 Li s 131 -4.054114 7 Li s - 33 -1.568126 2 H s 53 -1.570864 4 H s - 16 1.226986 1 Li py 6 -1.159958 1 Li s - 15 1.041330 1 Li px 17 1.029284 1 Li pz + 14 12.921032 1 Li s 73 -4.267504 5 Li s + 131 -4.256202 7 Li s 102 -4.176374 6 Li s + 33 -1.810187 2 H s 53 -1.816600 4 H s + 6 -1.310367 1 Li s 16 1.215419 1 Li py + 15 1.090805 1 Li px 17 1.074124 1 Li pz - Vector 86 Occ=0.000000D+00 E= 3.764492D-01 - MO Center= -4.0D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.767310D-01 + MO Center= -3.9D-01, -1.0D+00, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.004156 1 Li s 53 2.994265 4 H s - 33 2.977972 2 H s 98 -2.634792 6 Li s - 10 2.068243 1 Li s 6 1.498011 1 Li s - 52 1.302270 4 H s 32 1.295674 2 H s - 69 -1.155088 5 Li s 127 -1.136156 7 Li s + 14 3.201423 1 Li s 33 2.938378 2 H s + 53 2.930194 4 H s 98 -2.685196 6 Li s + 10 2.030172 1 Li s 6 1.485218 1 Li s + 32 1.312154 2 H s 52 1.315304 4 H s + 73 -1.142803 5 Li s 131 -1.134841 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.827599D-01 - MO Center= 2.7D-01, -1.0D+00, 2.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.842248D-01 + MO Center= 2.1D-01, -1.0D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.710564 2 H s 53 -1.681655 4 H s - 101 -0.610947 6 Li pz 99 0.604773 6 Li px - 13 -0.590143 1 Li pz 31 0.584478 2 H s - 51 -0.582634 4 H s 11 0.575196 1 Li px - 93 -0.530534 6 Li pz 87 -0.526646 5 Li dyz + 33 1.906105 2 H s 53 -1.867924 4 H s + 9 0.754664 1 Li pz 7 -0.726166 1 Li px + 13 -0.726982 1 Li pz 11 0.703659 1 Li px + 101 -0.626780 6 Li pz 99 0.616981 6 Li px + 31 0.613505 2 H s 126 0.613712 7 Li pz - Vector 88 Occ=0.000000D+00 E= 3.879782D-01 - MO Center= -3.6D-01, -1.1D+00, -3.6D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.883000D-01 + MO Center= -3.6D-01, -1.1D+00, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.291084 1 Li s 73 -3.862193 5 Li s - 131 -3.832593 7 Li s 94 -2.726998 6 Li s - 98 -1.907989 6 Li s 102 1.883654 6 Li s - 115 1.804333 6 Li dyy 112 1.773174 6 Li dxx - 117 1.773212 6 Li dzz 7 -1.316200 1 Li px + 14 5.535550 1 Li s 73 -3.617392 5 Li s + 131 -3.597608 7 Li s 94 -2.615409 6 Li s + 102 2.143758 6 Li s 98 -1.842718 6 Li s + 115 1.740091 6 Li dyy 112 1.674556 6 Li dxx + 117 1.677934 6 Li dzz 7 -1.246322 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.958442D-01 - MO Center= 6.0D-01, -9.3D-01, 5.7D-01, r^2= 9.6D+00 + Vector 89 Occ=0.000000D+00 E= 3.958517D-01 + MO Center= 5.9D-01, -9.0D-01, 5.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.031289 1 Li s 102 -2.911493 6 Li s - 96 1.487809 6 Li py 92 -1.062421 6 Li py - 94 -1.018885 6 Li s 100 -0.998592 6 Li py - 65 -0.936543 5 Li s 123 -0.916386 7 Li s - 33 0.834325 2 H s 53 0.796315 4 H s + 14 3.811208 1 Li s 102 -2.672346 6 Li s + 96 1.470895 6 Li py 94 -1.113047 6 Li s + 92 -1.053591 6 Li py 100 -0.988441 6 Li py + 65 -0.976531 5 Li s 123 -0.954347 7 Li s + 33 0.843820 2 H s 53 0.811127 4 H s - Vector 90 Occ=0.000000D+00 E= 4.015579D-01 - MO Center= -6.0D-01, -9.8D-01, -5.8D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.031200D-01 + MO Center= -5.5D-01, -9.7D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.745132 1 Li pz 7 2.703897 1 Li px - 126 -2.051287 7 Li pz 66 2.021025 5 Li px - 53 2.001961 4 H s 33 -1.981737 2 H s - 146 1.971832 7 Li dzz 73 -1.961574 5 Li s - 83 -1.947494 5 Li dxx 131 1.949987 7 Li s + 9 -2.787004 1 Li pz 7 2.736560 1 Li px + 126 -2.104272 7 Li pz 66 2.078947 5 Li px + 73 -2.012513 5 Li s 131 1.997548 7 Li s + 146 1.993652 7 Li dzz 83 -1.970608 5 Li dxx + 33 -1.746450 2 H s 53 1.752690 4 H s - Vector 91 Occ=0.000000D+00 E= 4.177320D-01 - MO Center= -6.8D-01, -1.6D+00, -6.8D-01, r^2= 8.8D+00 + Vector 91 Occ=0.000000D+00 E= 4.175422D-01 + MO Center= -7.0D-01, -1.5D+00, -7.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.040590 1 Li s 73 -3.214746 5 Li s - 131 -3.211537 7 Li s 26 -2.697467 1 Li dxz - 6 -1.696169 1 Li s 102 -1.348406 6 Li s - 95 -1.219728 6 Li px 114 1.204022 6 Li dxz - 97 -1.183088 6 Li pz 10 -1.151165 1 Li s + 14 7.781272 1 Li s 73 -3.201552 5 Li s + 131 -3.194084 7 Li s 26 -2.564692 1 Li dxz + 6 -1.531795 1 Li s 95 -1.188300 6 Li px + 97 -1.152578 6 Li pz 114 1.148249 6 Li dxz + 102 -1.134881 6 Li s 8 -1.035694 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.228146D-01 - MO Center= -3.7D-01, -1.6D+00, -3.7D-01, r^2= 9.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.217616D-01 + MO Center= -3.8D-01, -1.6D+00, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.592928 1 Li dxz 7 2.995236 1 Li px - 9 2.921967 1 Li pz 95 2.770911 6 Li px - 97 2.722134 6 Li pz 114 -2.509098 6 Li dxz - 112 -2.106807 6 Li dxx 117 -2.066381 6 Li dzz - 14 1.479526 1 Li s 8 -1.233753 1 Li py + 26 3.677656 1 Li dxz 7 2.969162 1 Li px + 9 2.885360 1 Li pz 95 2.758776 6 Li px + 97 2.708993 6 Li pz 114 -2.523043 6 Li dxz + 112 -2.115144 6 Li dxx 117 -2.073807 6 Li dzz + 8 -1.282342 1 Li py 14 1.197730 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.482853D-01 - MO Center= -2.2D-01, -1.2D+00, -4.2D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.477307D-01 + MO Center= -3.2D-01, -1.2D+00, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.744504 2 H s 52 3.884162 4 H s - 14 -3.180719 1 Li s 33 3.007971 2 H s - 68 -2.986839 5 Li pz 53 2.816441 4 H s - 95 2.538629 6 Li px 124 -2.455917 7 Li px - 88 -2.443130 5 Li dzz 112 -2.349019 6 Li dxx + 32 5.246268 2 H s 52 4.699271 4 H s + 33 3.165485 2 H s 14 -3.147484 1 Li s + 53 3.067404 4 H s 68 -2.884293 5 Li pz + 124 -2.700342 7 Li px 102 2.395080 6 Li s + 88 -2.285794 5 Li dzz 98 -2.290802 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.492651D-01 - MO Center= -1.7D-01, -1.1D+00, 4.4D-04, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.504609D-01 + MO Center= -1.0D-01, -1.1D+00, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.289420 4 H s 7 -4.083370 1 Li px - 9 4.031164 1 Li pz 32 -3.114160 2 H s - 97 2.863572 6 Li pz 69 -2.215248 5 Li s - 146 -2.058260 7 Li dzz 127 2.040826 7 Li s - 11 1.938106 1 Li px 123 1.944158 7 Li s + 52 4.733463 4 H s 9 4.174132 1 Li pz + 7 -4.130193 1 Li px 32 -4.068380 2 H s + 97 2.659197 6 Li pz 95 -2.354439 6 Li px + 69 -2.295604 5 Li s 127 2.248548 7 Li s + 11 1.949190 1 Li px 13 -1.950585 1 Li pz - Vector 95 Occ=0.000000D+00 E= 4.677081D-01 - MO Center= -3.8D-01, -2.9D-01, -3.7D-01, r^2= 1.2D+01 + Vector 95 Occ=0.000000D+00 E= 4.678763D-01 + MO Center= -3.7D-01, -2.7D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.846163 1 Li dxx 29 3.864021 1 Li dzz - 6 -2.642408 1 Li s 7 2.359135 1 Li px - 9 2.368682 1 Li pz 10 -2.249400 1 Li s - 32 -2.194692 2 H s 27 2.166017 1 Li dyy - 52 -2.175988 4 H s 98 1.881847 6 Li s + 24 3.856885 1 Li dxx 29 3.871422 1 Li dzz + 6 -2.577887 1 Li s 7 2.421422 1 Li px + 9 2.411803 1 Li pz 10 -2.160894 1 Li s + 32 -2.155908 2 H s 52 -2.157009 4 H s + 27 2.115191 1 Li dyy 98 1.793210 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.681415D-01 - MO Center= 4.7D-01, 3.4D+00, 4.9D-01, r^2= 4.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.683695D-01 + MO Center= 4.7D-01, 3.3D+00, 4.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.111371 7 Li s 69 -1.074888 5 Li s - 7 1.028128 1 Li px 9 -1.010517 1 Li pz - 73 0.983344 5 Li s 131 -0.988090 7 Li s - 52 -0.904071 4 H s 32 0.838973 2 H s - 95 0.562435 6 Li px 97 -0.563255 6 Li pz + 9 -1.142476 1 Li pz 127 1.114728 7 Li s + 7 1.094401 1 Li px 69 -1.093876 5 Li s + 131 -1.044032 7 Li s 73 1.026236 5 Li s + 32 0.969846 2 H s 52 -0.966406 4 H s + 97 -0.642431 6 Li pz 95 0.605311 6 Li px - Vector 97 Occ=0.000000D+00 E= 4.890791D-01 - MO Center= -1.7D-01, -1.3D+00, -1.7D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.897724D-01 + MO Center= -1.6D-01, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.524924 2 H s 52 -4.500071 4 H s - 68 1.955839 5 Li pz 124 -1.955545 7 Li px - 88 1.748880 5 Li dzz 141 -1.752134 7 Li dxx - 131 1.707343 7 Li s 73 -1.692855 5 Li s - 65 -1.150044 5 Li s 123 1.151144 7 Li s + 32 4.529350 2 H s 52 -4.490672 4 H s + 124 -1.985802 7 Li px 68 1.967651 5 Li pz + 73 -1.782839 5 Li s 131 1.791058 7 Li s + 141 -1.759090 7 Li dxx 88 1.740982 5 Li dzz + 87 -1.148015 5 Li dyz 142 1.150525 7 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.072139D-01 - MO Center= 3.2D-01, 2.0D+00, 3.3D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.076930D-01 + MO Center= 3.1D-01, 1.9D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.329291 6 Li s 33 -2.487849 2 H s - 53 -2.478796 4 H s 102 -2.480212 6 Li s - 29 -1.947889 1 Li dzz 32 1.952390 2 H s - 52 1.945320 4 H s 24 -1.931869 1 Li dxx - 73 1.516599 5 Li s 131 1.462999 7 Li s + 98 3.345751 6 Li s 102 -2.693799 6 Li s + 33 -2.610052 2 H s 53 -2.610219 4 H s + 32 2.066833 2 H s 52 2.047024 4 H s + 29 -1.943563 1 Li dzz 24 -1.923891 1 Li dxx + 73 1.602682 5 Li s 131 1.558047 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.199742D-01 + MO Center= 2.6D-01, 1.9D+00, 2.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.065050 6 Li s 14 -5.453893 1 Li s + 42 -2.955407 3 H s 149 2.665910 8 H s + 43 2.547432 3 H s 150 -2.439781 8 H s + 95 -1.618963 6 Li px 97 -1.589358 6 Li pz + 65 1.566176 5 Li s 123 1.572857 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.403913D-01 + MO Center= 2.2D-01, 1.0D+00, 2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.548129 6 Li s 14 -3.858952 1 Li s + 149 2.665559 8 H s 95 2.638981 6 Li px + 97 2.598529 6 Li pz 42 -2.457063 3 H s + 150 -2.417700 8 H s 26 2.403010 1 Li dxz + 43 2.227563 3 H s 112 -1.946390 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.704121D-01 + MO Center= -4.1D-01, -1.4D+00, -4.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.108446 2 H s 52 -3.078267 4 H s + 9 2.540687 1 Li pz 7 -2.497878 1 Li px + 65 2.149600 5 Li s 123 -2.150041 7 Li s + 53 2.121990 4 H s 33 -2.104731 2 H s + 73 1.861728 5 Li s 131 -1.866266 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.767400D-01 + MO Center= 1.4D-02, -1.4D+00, 1.8D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.042661 6 Li s 33 3.188466 2 H s + 53 3.192097 4 H s 98 -3.011669 6 Li s + 6 2.928075 1 Li s 32 -2.913394 2 H s + 52 -2.923998 4 H s 14 2.755931 1 Li s + 102 2.701716 6 Li s 73 -2.555819 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.066497D-01 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.094015 2 H s 52 -3.103726 4 H s + 73 1.542160 5 Li s 131 -1.536955 7 Li s + 69 -1.318006 5 Li s 127 1.318774 7 Li s + 65 1.175285 5 Li s 123 -1.172951 7 Li s + 97 -0.899364 6 Li pz 95 0.874745 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.247839D-01 + MO Center= 9.8D-02, -1.2D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.753211 6 Li s 32 -2.234272 2 H s + 52 -2.201172 4 H s 14 1.602980 1 Li s + 123 1.318285 7 Li s 65 1.294193 5 Li s + 98 -1.268504 6 Li s 95 -1.087482 6 Li px + 97 -1.067050 6 Li pz 68 0.940446 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.701592D-01 + MO Center= -2.4D-01, -1.4D+00, -2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.914619 2 H s 52 -2.889627 4 H s + 9 -2.483979 1 Li pz 7 2.456774 1 Li px + 24 1.481519 1 Li dxx 29 -1.464593 1 Li dzz + 25 0.912518 1 Li dxy 28 -0.912874 1 Li dyz + 69 0.889410 5 Li s 95 0.877222 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.078476D-01 + MO Center= -1.1D-01, -1.0D+00, 3.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.452831 7 Li s 32 -1.301025 2 H s + 65 -1.249673 5 Li s 69 -0.836231 5 Li s + 52 0.809388 4 H s 127 0.783614 7 Li s + 37 0.717249 2 H px 146 -0.708474 7 Li dzz + 9 0.650030 1 Li pz 112 -0.627076 6 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.083192D-01 + MO Center= 4.5D-01, 1.5D+00, 6.2D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.384273 6 Li s 52 -1.336236 4 H s + 6 1.280441 1 Li s 53 1.065071 4 H s + 14 -1.011850 1 Li s 98 -0.966048 6 Li s + 33 0.955843 2 H s 32 -0.867431 2 H s + 7 0.844994 1 Li px 65 0.772633 5 Li s + + Vector 108 Occ=0.000000D+00 E= 8.252001D-01 + MO Center= 2.2D-01, 1.3D+00, 2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.802278 4 H s 32 1.790826 2 H s + 33 -1.294067 2 H s 53 -1.294920 4 H s + 6 -1.189023 1 Li s 65 -0.837708 5 Li s + 98 0.840141 6 Li s 123 -0.803430 7 Li s + 27 0.657069 1 Li dyy 102 -0.632076 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.379049D-01 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.847174 3 H px 49 -0.845925 3 H pz + 154 -0.839583 8 H px 156 0.837796 8 H pz + 131 -0.538352 7 Li s 73 0.529022 5 Li s + 69 -0.237826 5 Li s 127 0.228745 7 Li s + 15 -0.116334 1 Li px 17 0.115913 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.471398D-01 + MO Center= 5.0D-01, 3.2D+00, 5.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.947687 6 Li s 48 -1.138250 3 H py + 155 1.137939 8 H py 102 -1.006539 6 Li s + 10 -0.991323 1 Li s 14 0.970536 1 Li s + 52 0.946169 4 H s 32 0.931489 2 H s + 33 -0.794071 2 H s 53 -0.794858 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.733239D-01 + MO Center= -4.2D-02, -1.1D+00, -4.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.688793 5 Li s 123 1.676911 7 Li s + 94 -1.349279 6 Li s 33 -1.235240 2 H s + 53 -1.221569 4 H s 115 0.938555 6 Li dyy + 127 0.802994 7 Li s 69 0.791244 5 Li s + 59 0.655213 4 H pz 37 0.649687 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.078569D+00 + MO Center= -7.7D-01, -4.8D-01, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.629142 7 Li dxy 81 0.602070 5 Li dyz + 32 0.584432 2 H s 52 -0.573459 4 H s + 140 0.571170 7 Li dzz 77 -0.562277 5 Li dxx + 137 0.501866 7 Li dxz 79 -0.462760 5 Li dxz + 139 -0.458594 7 Li dyz 138 -0.454733 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.084447D+00 + MO Center= -8.2D-01, -4.8D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.063017 7 Li dyz 78 0.990242 5 Li dxy + 137 -0.901479 7 Li dxz 79 0.875723 5 Li dxz + 145 0.519808 7 Li dyz 33 0.511476 2 H s + 84 -0.480037 5 Li dxy 53 -0.476580 4 H s + 143 0.475899 7 Li dxz 85 -0.463259 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.087784D+00 + MO Center= -5.9D-01, -5.0D-01, -8.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.535850 1 Li s 14 -1.111472 1 Li s + 98 0.793652 6 Li s 78 0.698688 5 Li dxy + 73 0.660087 5 Li s 10 -0.653766 1 Li s + 131 0.647924 7 Li s 139 0.645501 7 Li dyz + 79 0.620855 5 Li dxz 80 -0.573511 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.092033D+00 + MO Center= -6.3D-01, -5.3D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.870116 1 Li s 6 -1.208149 1 Li s + 78 -1.162150 5 Li dxy 139 -1.124086 7 Li dyz + 73 -1.025832 5 Li s 131 -1.030711 7 Li s + 53 0.725034 4 H s 33 0.702905 2 H s + 84 0.648295 5 Li dxy 102 -0.641692 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.115648D+00 + MO Center= -6.6D-01, -5.3D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.411664 2 H s 53 -1.398237 4 H s + 32 1.162757 2 H s 52 -1.168166 4 H s + 97 -0.794384 6 Li pz 95 0.780987 6 Li px + 136 -0.618798 7 Li dxy 81 0.611098 5 Li dyz + 80 -0.599917 5 Li dyy 138 0.600266 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.119833D+00 + MO Center= -6.8D-01, -5.8D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.343317 1 Li s 98 -2.211608 6 Li s + 10 1.771767 1 Li s 123 -1.538883 7 Li s + 65 -1.470259 5 Li s 33 1.419559 2 H s + 53 1.366635 4 H s 27 -1.356415 1 Li dyy + 14 -1.323040 1 Li s 32 0.949646 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.127648D+00 + MO Center= 1.3D-03, -9.1D-01, -2.2D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.219931 5 Li s 123 -3.151304 7 Li s + 53 -1.764072 4 H s 33 1.733028 2 H s + 73 -1.662824 5 Li s 131 1.649833 7 Li s + 32 1.250346 2 H s 52 -1.256328 4 H s + 69 1.138271 5 Li s 127 -1.114137 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.128856D+00 + MO Center= 1.6D-01, -1.1D+00, 1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.194510 1 Li s 94 -3.075676 6 Li s + 123 -2.616034 7 Li s 65 -2.590991 5 Li s + 98 -1.895799 6 Li s 10 1.559602 1 Li s + 115 1.346891 6 Li dyy 33 1.192119 2 H s + 53 1.182727 4 H s 102 1.087134 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141669D+00 + MO Center= 3.4D-01, -1.2D+00, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.186995 2 H s 53 2.195039 4 H s + 10 -1.970980 1 Li s 94 -1.763454 6 Li s + 6 -1.641855 1 Li s 14 1.595067 1 Li s + 131 -1.351265 7 Li s 102 1.342862 6 Li s + 73 -1.328777 5 Li s 98 -1.221365 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153848D+00 + MO Center= -7.0D-01, -5.7D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.329616 5 Li s 131 -1.308765 7 Li s + 7 1.054563 1 Li px 9 -1.058756 1 Li pz + 69 -0.952291 5 Li s 127 0.950733 7 Li s + 85 0.899681 5 Li dxz 143 -0.888037 7 Li dxz + 65 -0.859982 5 Li s 123 0.864268 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.156100D+00 + MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.282306 1 Li s 14 -2.723877 1 Li s + 10 1.817037 1 Li s 98 1.095493 6 Li s + 53 -1.085486 4 H s 33 -1.078605 2 H s + 73 0.987284 5 Li s 131 0.987236 7 Li s + 27 -0.968698 1 Li dyy 107 0.871345 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.165379D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.682308 4 H s 33 1.636765 2 H s + 110 -1.418521 6 Li dyz 107 1.349699 6 Li dxy + 52 -1.339474 4 H s 32 1.246204 2 H s + 73 -1.057475 5 Li s 131 1.051550 7 Li s + 69 0.857994 5 Li s 127 -0.816084 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.166988D+00 + MO Center= -3.1D-01, -1.5D+00, -3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.641613 1 Li s 94 1.238824 6 Li s + 108 1.069428 6 Li dxz 32 0.898771 2 H s + 112 -0.897666 6 Li dxx 117 -0.860557 6 Li dzz + 19 -0.839471 1 Li dxy 22 -0.813030 1 Li dyz + 114 -0.790026 6 Li dxz 21 -0.753269 1 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.186096D+00 + MO Center= 3.2D-01, -1.4D+00, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.703281 1 Li s 65 1.838712 5 Li s + 123 1.838098 7 Li s 94 -1.698445 6 Li s + 108 1.398629 6 Li dxz 14 -1.307238 1 Li s + 102 1.303772 6 Li s 114 -1.283609 6 Li dxz + 98 -1.041418 6 Li s 26 0.798597 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.195040D+00 + MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.466905 6 Li s 10 -1.824990 1 Li s + 6 -1.583259 1 Li s 115 -1.482950 6 Li dyy + 65 -1.309947 5 Li s 123 -1.299972 7 Li s + 117 -1.242062 6 Li dzz 112 -1.232455 6 Li dxx + 26 -1.214087 1 Li dxz 98 1.003078 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.238748D+00 + MO Center= -9.6D-01, -1.5D+00, -9.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.457275 5 Li s 123 -2.451638 7 Li s + 73 -1.385967 5 Li s 131 1.389758 7 Li s + 9 1.364835 1 Li pz 7 -1.334443 1 Li px + 28 1.320183 1 Li dyz 25 -1.300060 1 Li dxy + 52 1.251875 4 H s 32 -1.243898 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.264227D+00 + MO Center= -7.0D-01, -1.4D+00, -8.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.355547 5 Li s 123 3.449117 7 Li s + 94 -3.428767 6 Li s 14 2.209896 1 Li s + 88 -1.465949 5 Li dzz 20 -1.423619 1 Li dxz + 26 1.404425 1 Li dxz 83 -1.380224 5 Li dxx + 6 1.350473 1 Li s 141 -1.212636 7 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.265564D+00 + MO Center= -9.2D-01, -1.4D+00, -7.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.350364 7 Li s 65 -2.141531 5 Li s + 131 -1.307971 7 Li s 73 0.988338 5 Li s + 141 -0.941281 7 Li dxx 33 0.932849 2 H s + 144 -0.926243 7 Li dyy 146 -0.869535 7 Li dzz + 25 0.862996 1 Li dxy 28 -0.839388 1 Li dyz + + Vector 130 Occ=0.000000D+00 E= 1.329522D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.400406 3 H s 148 -6.398881 8 H s + 47 2.819762 3 H px 49 2.818028 3 H pz + 154 2.819956 8 H px 156 2.818296 8 H pz + 102 -1.958160 6 Li s 14 1.388143 1 Li s + 149 -1.082504 8 H s 42 1.075589 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.368746D+00 + MO Center= -9.8D-02, -1.1D+00, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.712207 5 Li s 123 2.685917 7 Li s + 83 -1.150604 5 Li dxx 146 -1.139437 7 Li dzz + 26 -1.103607 1 Li dxz 86 -1.053852 5 Li dyy + 98 -1.047678 6 Li s 144 -1.043484 7 Li dyy + 82 -0.919790 5 Li dzz 135 -0.908632 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.416244D+00 + MO Center= -1.6D-01, -9.4D-01, -1.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.307419 7 Li s 65 10.219188 5 Li s + 146 3.698447 7 Li dzz 83 -3.665635 5 Li dxx + 141 3.555415 7 Li dxx 144 3.541047 7 Li dyy + 86 -3.513941 5 Li dyy 88 -3.530624 5 Li dzz + 135 2.031491 7 Li dxx 82 -2.016852 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.453009D+00 + MO Center= -6.2D-01, -7.6D-01, -5.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.243148 7 Li s 65 13.131573 5 Li s + 6 8.805595 1 Li s 94 5.713802 6 Li s + 141 -4.759645 7 Li dxx 88 -4.727226 5 Li dzz + 144 -4.460124 7 Li dyy 146 -4.455243 7 Li dzz + 83 -4.417599 5 Li dxx 86 -4.428050 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.470959D+00 + MO Center= -3.0D-01, -7.7D-01, -3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.685490 5 Li s 123 -11.578909 7 Li s + 88 -4.052410 5 Li dzz 141 4.012074 7 Li dxx + 83 -3.782067 5 Li dxx 86 -3.766274 5 Li dyy + 146 3.748707 7 Li dzz 144 3.726814 7 Li dyy + 77 -2.132052 5 Li dxx 140 2.108899 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.518003D+00 + MO Center= 6.0D-01, -1.3D+00, 5.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.885203 6 Li s 112 -6.969976 6 Li dxx + 117 -6.961883 6 Li dzz 6 6.727409 1 Li s + 115 -6.432196 6 Li dyy 65 -6.354898 5 Li s + 123 -6.269299 7 Li s 109 -3.623587 6 Li dyy + 90 -3.469854 6 Li s 106 -3.175506 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.568016D+00 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.577531 1 Li s 94 -8.953181 6 Li s + 24 -7.411727 1 Li dxx 29 -7.414963 1 Li dzz + 27 -6.624950 1 Li dyy 65 -4.435995 5 Li s + 123 -4.414831 7 Li s 21 -3.712931 1 Li dyy + 112 3.650820 6 Li dxx 117 3.637151 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.245988D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.266375 1 Li s 148 1.479045 8 H s + 41 1.401519 3 H s 102 -1.188433 6 Li s + 131 -1.168853 7 Li s 73 -1.157948 5 Li s + 147 -1.135588 8 H s 40 -1.109200 3 H s + 42 -1.061941 3 H s 149 -1.063570 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361363D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.679091 3 H s 148 -3.665687 8 H s + 102 3.614924 6 Li s 14 -2.170610 1 Li s + 42 -2.033429 3 H s 149 2.019562 8 H s + 150 -1.554955 8 H s 43 1.541253 3 H s + 40 -1.099569 3 H s 147 1.089664 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.374111D+00 + MO Center= 1.1D-01, -1.3D+00, 8.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.304208 4 H s 32 3.287038 2 H s + 51 -2.026331 4 H s 31 -2.013998 2 H s + 53 -1.417331 4 H s 33 -1.406139 2 H s + 50 1.167210 4 H s 30 1.160070 2 H s + 98 1.071097 6 Li s 102 -0.800152 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.398642D+00 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.592437 2 H s 52 -3.563699 4 H s + 31 -2.051482 2 H s 51 2.037840 4 H s + 30 1.175207 2 H s 50 -1.167601 4 H s + 33 -0.941153 2 H s 53 0.944683 4 H s + 95 0.825936 6 Li px 97 -0.829564 6 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.218277D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.556494 3 H s 148 0.555202 8 H s + 44 0.521332 3 H px 46 0.520973 3 H pz + 151 -0.520502 8 H px 153 -0.520230 8 H pz + 47 -0.387385 3 H px 49 -0.387140 3 H pz + 154 0.387270 8 H px 156 0.387049 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541179D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595201 8 H px 153 -0.595244 8 H pz + 44 0.588261 3 H px 46 -0.588455 3 H pz + 127 -0.340616 7 Li s 69 0.334414 5 Li s + 154 -0.288322 8 H px 156 0.288296 8 H pz + 47 -0.286204 3 H px 49 0.286342 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564353D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.927253 6 Li s 45 -0.842126 3 H py + 152 -0.832842 8 H py 33 -0.614126 2 H s + 53 -0.615605 4 H s 94 0.448102 6 Li s + 48 0.420104 3 H py 155 0.415191 8 H py + 102 -0.357014 6 Li s 14 -0.332655 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.713935D+00 + MO Center= 1.1D-01, -1.3D+00, 9.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.876779 2 H s 52 -0.877289 4 H s + 35 -0.850426 2 H py 55 0.848885 4 H py + 38 0.555762 2 H py 58 -0.554682 4 H py + 97 -0.292627 6 Li pz 68 0.289882 5 Li pz + 95 0.287456 6 Li px 124 -0.288126 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.739840D+00 + MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.863866 2 H py 55 -0.863129 4 H py + 32 0.817672 2 H s 52 0.811697 4 H s + 38 0.581096 2 H py 58 0.580502 4 H py + 33 0.415532 2 H s 53 0.412818 4 H s + 95 0.396185 6 Li px 68 -0.392226 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.814762D+00 + MO Center= 1.0D-01, -1.3D+00, 2.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483982 1 Li s 54 -0.861739 4 H px + 36 -0.830262 2 H pz 14 -0.743816 1 Li s + 52 -0.650719 4 H s 57 0.650502 4 H px + 39 0.626610 2 H pz 10 -0.617727 1 Li s + 32 -0.615463 2 H s 7 0.575356 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.830746D+00 + MO Center= 5.0D-01, 3.0D+00, 5.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.599974 3 H px 46 -0.599676 3 H pz + 151 -0.591289 8 H px 153 0.591046 8 H pz + 47 -0.435169 3 H px 49 0.434981 3 H pz + 154 0.429635 8 H px 156 -0.429454 8 H pz + 32 0.383101 2 H s 52 -0.378065 4 H s + + Vector 148 Occ=0.000000D+00 E= 3.831181D+00 + MO Center= 1.4D-01, -6.6D-01, 1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.952452 2 H s 52 -0.938060 4 H s + 36 0.846018 2 H pz 54 -0.823211 4 H px + 9 -0.793996 1 Li pz 7 0.765404 1 Li px + 39 -0.650911 2 H pz 57 0.633324 4 H px + 13 0.391350 1 Li pz 11 -0.375594 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.835708D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.902500 8 H py 45 0.893180 3 H py + 155 0.659697 8 H py 48 -0.653821 3 H py + 98 0.546870 6 Li s 6 -0.344491 1 Li s + 10 -0.302990 1 Li s 14 0.248786 1 Li s + 102 -0.201186 6 Li s 33 -0.152384 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.973572D+00 + MO Center= 3.7D-01, -1.4D+00, -4.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.440102 6 Li s 65 -1.003544 5 Li s + 56 0.907589 4 H pz 59 -0.815937 4 H pz + 123 -0.788734 7 Li s 34 0.731216 2 H px + 115 -0.693074 6 Li dyy 37 -0.657076 2 H px + 14 0.577505 1 Li s 112 -0.532060 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.976255D+00 + MO Center= -1.1D-01, -1.4D+00, 2.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.227044 7 Li s 65 -1.048571 5 Li s + 34 -0.974138 2 H px 37 0.878200 2 H px + 56 0.814493 4 H pz 59 -0.734090 4 H pz + 73 0.425649 5 Li s 131 -0.404364 7 Li s + 144 -0.311000 7 Li dyy 146 -0.288455 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.289101D+00 + MO Center= -3.5D-01, -8.7D-01, -3.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.797964 5 Li s 123 2.806552 7 Li s + 94 2.530699 6 Li s 6 -1.723903 1 Li s + 60 -0.911352 5 Li s 118 -0.914735 7 Li s + 89 -0.764529 6 Li s 61 0.700969 5 Li s + 119 0.703600 7 Li s 86 -0.699889 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319363D+00 + MO Center= -6.8D-01, -5.0D-01, -6.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.270913 5 Li s 123 -3.263649 7 Li s + 73 1.190167 5 Li s 131 -1.186577 7 Li s + 60 -1.145299 5 Li s 118 1.142598 7 Li s + 61 0.907729 5 Li s 119 -0.905479 7 Li s + 86 -0.842877 5 Li dyy 144 0.841398 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369756D+00 + MO Center= -4.9D-01, -1.2D+00, -5.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.992371 1 Li s 65 1.651775 5 Li s + 123 1.643364 7 Li s 94 -1.353708 6 Li s + 14 1.223356 1 Li s 1 -1.089164 1 Li s + 102 -1.007878 6 Li s 2 0.880208 1 Li s + 27 -0.771678 1 Li dyy 24 -0.737811 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.403640D+00 + MO Center= 1.9D-01, -1.5D+00, 1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.012191 6 Li s 6 2.919161 1 Li s + 89 -1.193114 6 Li s 1 -1.006534 1 Li s + 90 1.006161 6 Li s 14 0.928723 1 Li s + 2 0.795575 1 Li s 115 -0.775853 6 Li dyy + 106 -0.763158 6 Li dxx 24 -0.758549 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.015606D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.610415 3 H s 148 -1.611636 8 H s + 102 -1.207111 6 Li s 47 0.932820 3 H px + 49 0.932247 3 H pz 154 0.932981 8 H px + 156 0.932400 8 H pz 44 -0.820245 3 H px + 46 -0.819737 3 H pz 151 -0.820463 8 H px alpha - beta orbital overlaps @@ -155891,77 +240778,3536 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.902 0.778 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.746 0.900 0.778 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 21 18 - overlap 0.895 0.782 0.855 0.935 0.975 0.957 0.705 0.853 0.539 0.529 + beta 11 12 13 14 15 16 18 17 19 18 + overlap 0.896 0.772 0.855 0.936 0.975 0.955 0.701 0.854 0.556 0.540 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.654 0.735 0.848 0.731 0.598 0.809 0.830 0.931 0.873 0.841 + overlap 0.641 0.726 0.830 0.738 0.594 0.790 0.828 0.932 0.864 0.839 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.874 0.878 0.870 0.897 0.879 0.913 0.911 0.852 0.881 0.970 + overlap 0.863 0.874 0.854 0.914 0.896 0.902 0.931 0.843 0.895 0.963 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.951 0.867 0.840 0.698 0.801 0.866 0.874 0.721 0.752 0.882 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.939 0.903 0.752 0.633 0.823 0.917 0.891 0.730 0.761 0.813 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 59 58 60 - overlap 0.851 0.872 0.907 0.928 0.948 0.960 0.915 0.969 0.971 0.950 + beta 52 51 53 55 54 56 57 58 59 60 + overlap 0.876 0.803 0.928 0.928 0.937 0.959 0.901 0.958 0.970 0.952 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.956 0.945 0.956 0.972 0.980 0.988 0.989 0.974 0.977 0.992 + overlap 0.968 0.947 0.969 0.974 0.980 0.986 0.990 0.972 0.975 0.991 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.977 0.958 0.977 0.980 0.968 0.964 0.989 0.977 0.920 0.963 + beta 70 72 73 74 76 75 78 77 79 81 + overlap 0.979 0.982 0.964 0.978 0.986 0.981 0.988 0.978 0.929 0.970 alpha 81 82 83 84 85 86 87 88 89 90 beta 80 82 83 85 87 84 88 86 89 90 - overlap 0.809 0.889 0.743 0.793 0.760 0.691 0.910 0.606 0.808 0.912 + overlap 0.852 0.769 0.691 0.797 0.705 0.648 0.901 0.587 0.805 0.912 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 94 93 96 95 97 98 99 100 - overlap 0.701 0.670 0.964 0.869 0.995 0.944 0.996 0.989 0.966 0.964 + overlap 0.722 0.697 0.986 0.891 0.994 0.940 0.996 0.989 0.969 0.969 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.997 0.994 0.999 0.999 0.998 0.994 0.977 0.976 1.000 0.994 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.996 0.994 0.999 0.999 0.998 0.961 0.972 0.982 0.999 0.995 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.996 0.934 0.799 0.906 0.638 0.551 0.561 0.605 0.921 0.806 + beta 111 113 115 112 114 119 120 119 118 116 + overlap 0.997 0.941 0.784 0.920 0.647 0.534 0.708 0.671 0.891 0.765 alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 125 121 122 126 125 127 128 129 130 - overlap 0.804 0.554 0.889 0.641 0.811 0.558 0.987 0.990 0.985 0.999 + beta 125 123 121 122 126 126 127 128 129 130 + overlap 0.574 0.817 0.892 0.630 0.802 0.569 0.987 0.981 0.977 0.999 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.983 0.958 0.982 0.938 0.976 1.000 0.997 0.997 1.000 + overlap 0.996 0.981 0.957 0.980 0.939 0.977 1.000 0.999 0.999 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 147 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.996 0.995 0.997 0.998 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.935 0.987 0.935 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.998 1.000 0.976 0.975 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47158222 y = -1.38639528 z = -0.47230951 + + moments of inertia (a.u.) + ------------------ + 498.800535956430 -10.727640007771 155.262776827179 + -10.727640007771 625.436346828571 -9.941194763556 + 155.262776827179 -9.941194763556 493.041955171740 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.360924 4.187382 1.180793 -5.007251 + 1 0 1 0 -1.585871 6.737200 5.597180 -13.920251 + 1 0 0 1 0.350189 4.161279 1.198640 -5.009731 + + 2 2 0 0 2.339279 -80.586417 -59.312007 142.237703 + 2 1 1 0 -0.743535 -12.917429 -9.457966 21.631860 + 2 1 0 1 -14.261588 24.788563 27.556894 -66.607045 + 2 0 2 0 -11.176724 -93.932062 -86.509185 169.264523 + 2 0 1 1 -0.846158 -12.899124 -9.525367 21.578333 + 2 0 0 2 2.873603 -81.643552 -60.410546 144.927701 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.976420 -3.001019 -1.963929 -0.000325 0.000290 -0.000322 + 2 h -1.882517 -2.595812 2.302979 -0.000281 0.000412 0.000118 + 3 h 0.520184 7.140766 0.550980 -0.001241 -0.000058 -0.001243 + 4 h 2.294853 -2.576400 -1.938371 0.000196 0.000451 -0.000412 + 5 li 2.637095 -0.888258 -5.358762 -0.000884 -0.000162 0.000895 + 6 li 2.117395 -2.823532 2.072008 0.000619 -0.000454 0.000719 + 7 li -5.305078 -0.918350 2.718454 0.000822 -0.000115 -0.000850 + 8 h 1.641252 7.004673 1.671365 0.001094 -0.000366 0.001095 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -29.70740121 -5.1D-05 0.00124 0.00067 0.02063 0.04689 170.6 + + + Limiting step in negative mode 1 eval=-4.7D-03 grad=-7.5D-04 step= 9.0D-02 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 170.7 + Time prior to 1st pass: 170.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7074661432 -4.59D+01 1.09D-04 1.69D-05 171.0 + 5.99D-05 1.66D-05 + d= 0,ls=0.0,diis 2 -29.7074742774 -8.13D-06 5.12D-05 3.88D-06 171.2 + 2.49D-05 3.75D-06 + d= 0,ls=0.0,diis 3 -29.7074778174 -3.54D-06 2.52D-05 6.19D-07 171.4 + 7.80D-06 6.33D-07 + d= 0,ls=0.0,diis 4 -29.7074785616 -7.44D-07 2.04D-05 8.77D-08 171.6 + 2.74D-06 4.78D-08 + d= 0,ls=0.0,diis 5 -29.7074785360 2.56D-08 1.18D-05 8.30D-08 171.9 + 1.39D-06 3.32D-08 + d= 0,ls=0.0,diis 6 -29.7074787744 -2.38D-07 1.36D-06 1.27D-09 172.1 + 3.10D-07 6.89D-10 + + + Total DFT energy = -29.707478774442 + One electron energy = -71.170714707404 + Coulomb energy = 31.106682355249 + Exchange-Corr. energy = -5.834026517885 + Nuclear repulsion energy = 16.190580095598 + + Numeric. integr. density = 14.999996719633 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781837D+00 + MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587325 7 Li s 119 0.435980 7 Li s + 123 0.088435 7 Li s 131 -0.051886 7 Li s + 73 0.038143 5 Li s 141 -0.037748 7 Li dxx + 146 -0.036901 7 Li dzz 144 -0.035455 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781652D+00 + MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587319 5 Li s 61 0.435988 5 Li s + 65 0.088263 5 Li s 73 -0.051939 5 Li s + 131 0.038254 7 Li s 88 -0.037795 5 Li dzz + 83 -0.036808 5 Li dxx 86 -0.035455 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.772484D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587364 6 Li s 90 0.435352 6 Li s + 94 0.083426 6 Li s 112 -0.040094 6 Li dxx + 117 -0.040000 6 Li dzz 115 -0.035217 6 Li dyy + 102 -0.032712 6 Li s 73 0.026554 5 Li s + 131 0.026550 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750802D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588123 1 Li s 2 0.431184 1 Li s + 6 0.111090 1 Li s 14 -0.056793 1 Li s + 24 -0.048723 1 Li dxx 29 -0.048749 1 Li dzz + 27 -0.043825 1 Li dyy 10 0.034636 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.507819D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246757 3 H s 148 0.246261 8 H s + 42 0.190830 3 H s 149 0.191321 8 H s + 40 0.182418 3 H s 147 0.182686 8 H s + 14 -0.107408 1 Li s 73 0.051617 5 Li s + 131 0.051869 7 Li s 10 -0.047996 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.905139D-01 + MO Center= 2.7D-02, -1.3D+00, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.266087 2 H s 52 0.264321 4 H s + 94 0.230995 6 Li s 6 0.198667 1 Li s + 31 0.168031 2 H s 51 0.167072 4 H s + 30 0.113005 2 H s 50 0.112389 4 H s + 123 0.110756 7 Li s 65 0.110191 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.617442D-01 + MO Center= 3.9D-02, -1.3D+00, 1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.315396 2 H s 52 -0.316496 4 H s + 31 0.187114 2 H s 51 -0.187881 4 H s + 65 -0.158051 5 Li s 123 0.157272 7 Li s + 30 0.122518 2 H s 50 -0.123053 4 H s + 73 0.068110 5 Li s 131 -0.068302 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.665367D-01 + MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.310389 1 Li s 102 -0.289611 6 Li s + 14 0.237404 1 Li s 6 0.230408 1 Li s + 65 0.218776 5 Li s 123 0.219814 7 Li s + 98 -0.192134 6 Li s 94 -0.144957 6 Li s + 66 -0.143794 5 Li px 126 -0.142257 7 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.451023D-01 + MO Center= -1.4D+00, -2.7D-01, -1.3D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.482411 5 Li s 131 -0.483002 7 Li s + 65 0.311949 5 Li s 123 -0.313497 7 Li s + 69 0.300426 5 Li s 127 -0.301761 7 Li s + 124 0.157841 7 Li px 68 -0.155002 5 Li pz + 33 0.139263 2 H s 53 -0.139127 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.305089D-01 + MO Center= 6.2D-01, -5.1D-01, 6.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.725270 6 Li s 69 0.336850 5 Li s + 127 0.334658 7 Li s 14 -0.314010 1 Li s + 98 0.255843 6 Li s 94 0.245490 6 Li s + 6 -0.228914 1 Li s 10 -0.225804 1 Li s + 70 0.153816 5 Li px 130 0.154466 7 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.211588D-01 + MO Center= -2.0D-01, -2.4D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.887369 1 Li s 73 -0.965904 5 Li s + 131 -0.956157 7 Li s 98 0.449514 6 Li s + 102 0.264972 6 Li s 16 0.193946 1 Li py + 33 -0.187084 2 H s 53 -0.185624 4 H s + 10 0.180063 1 Li s 76 -0.180802 5 Li pz + + Vector 12 Occ=0.000000D+00 E=-1.152516D-01 + MO Center= 4.2D-01, -8.2D-01, 4.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.448152 6 Li s 73 -0.575501 5 Li s + 131 -0.575178 7 Li s 14 -0.280626 1 Li s + 99 0.267411 6 Li px 101 0.265019 6 Li pz + 94 0.234658 6 Li s 10 0.220661 1 Li s + 103 -0.195020 6 Li px 98 0.190509 6 Li s + + Vector 13 Occ=0.000000D+00 E=-1.125587D-01 + MO Center= 2.5D-01, -4.3D-01, 2.3D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.052392 5 Li s 131 -2.057515 7 Li s + 17 0.699244 1 Li pz 15 -0.687517 1 Li px + 53 -0.449830 4 H s 33 0.447561 2 H s + 70 0.345935 5 Li px 130 -0.344939 7 Li pz + 76 0.292247 5 Li pz 132 -0.290321 7 Li px + + Vector 14 Occ=0.000000D+00 E=-9.492502D-02 + MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.447795 5 Li py 129 -0.448415 7 Li py + 73 0.374566 5 Li s 131 -0.366455 7 Li s + 17 0.241376 1 Li pz 15 -0.239574 1 Li px + 133 -0.182335 7 Li py 75 0.181157 5 Li py + 99 -0.165943 6 Li px 101 0.166351 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.089459D-02 + MO Center= 6.2D-01, -7.0D-01, 6.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.415192 1 Li s 102 -2.349243 6 Li s + 100 -0.621875 6 Li py 43 0.589103 3 H s + 150 -0.590473 8 H s 104 -0.548344 6 Li py + 15 0.428261 1 Li px 17 0.419393 1 Li pz + 103 0.372724 6 Li px 105 0.364176 6 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.184154D-02 + MO Center= -4.6D-02, -5.5D-01, -4.6D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.050472 1 Li s 102 -0.616586 6 Li s + 33 -0.545098 2 H s 53 -0.547294 4 H s + 98 -0.377062 6 Li s 72 0.346224 5 Li pz + 128 0.346499 7 Li px 131 0.328836 7 Li s + 73 0.322548 5 Li s 99 -0.300743 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.842534D-02 + MO Center= -5.5D-01, -1.5D-01, -5.2D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.905552 6 Li s 127 0.812957 7 Li s + 69 0.803167 5 Li s 14 -0.745754 1 Li s + 33 -0.732678 2 H s 53 -0.707658 4 H s + 12 0.594621 1 Li py 16 0.546952 1 Li py + 128 0.484614 7 Li px 72 0.469749 5 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.583075D-02 + MO Center= 7.9D-01, -1.1D+00, 7.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.516824 4 H s 33 1.504720 2 H s + 101 -0.771024 6 Li pz 99 0.758615 6 Li px + 73 -0.628361 5 Li s 131 0.620395 7 Li s + 105 -0.596177 6 Li pz 103 0.579763 6 Li px + 72 0.538376 5 Li pz 128 -0.522741 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.121898D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.457662 1 Li s 102 -6.887128 6 Li s + 103 1.035535 6 Li px 105 1.020464 6 Li pz + 150 -0.781669 8 H s 98 0.665452 6 Li s + 15 0.660583 1 Li px 16 0.646941 1 Li py + 17 0.641264 1 Li pz 10 -0.559907 1 Li s + + Vector 20 Occ=0.000000D+00 E=-7.040907D-02 + MO Center= -9.7D-01, -2.7D-01, -9.4D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.293228 1 Li s 131 -4.857454 7 Li s + 73 -4.826323 5 Li s 102 1.866272 6 Li s + 98 1.078023 6 Li s 33 -1.063681 2 H s + 53 -1.059406 4 H s 76 -0.932192 5 Li pz + 132 -0.926222 7 Li px 104 0.819876 6 Li py + + Vector 21 Occ=0.000000D+00 E=-6.673799D-02 + MO Center= 5.6D-01, -1.8D+00, 6.0D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.639554 6 Li s 14 -1.537449 1 Li s + 98 -1.048712 6 Li s 150 0.632760 8 H s + 127 -0.613717 7 Li s 13 0.577642 1 Li pz + 11 0.570873 1 Li px 69 -0.572996 5 Li s + 43 -0.508224 3 H s 104 0.496373 6 Li py + + Vector 22 Occ=0.000000D+00 E=-6.570885D-02 + MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.060580 5 Li s 131 -3.017225 7 Li s + 69 -1.354249 5 Li s 127 1.338335 7 Li s + 74 -0.737940 5 Li px 134 0.717949 7 Li pz + 53 0.321557 4 H s 33 -0.319500 2 H s + 76 0.257029 5 Li pz 132 -0.247987 7 Li px + + Vector 23 Occ=0.000000D+00 E=-6.284685D-02 + MO Center= 8.0D-02, 2.4D-01, 1.2D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -1.411857 6 Li pz 103 1.380511 6 Li px + 17 1.077743 1 Li pz 15 -1.071879 1 Li px + 76 -1.040856 5 Li pz 132 1.038204 7 Li px + 73 -0.989761 5 Li s 134 0.946402 7 Li pz + 74 -0.928422 5 Li px 131 0.905035 7 Li s + + Vector 24 Occ=0.000000D+00 E=-6.007330D-02 + MO Center= -9.8D-01, 5.2D-01, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.530718 1 Li s 73 -5.104350 5 Li s + 131 -5.114744 7 Li s 10 3.512313 1 Li s + 76 -1.579116 5 Li pz 132 -1.572827 7 Li px + 102 1.557533 6 Li s 134 1.307762 7 Li pz + 74 1.295749 5 Li px 69 -1.245559 5 Li s + + Vector 25 Occ=0.000000D+00 E=-5.752017D-02 + MO Center= -9.7D-02, -1.5D+00, -1.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.107414 1 Li s 73 -7.858320 5 Li s + 131 -7.866271 7 Li s 102 5.450418 6 Li s + 134 1.677129 7 Li pz 74 1.656525 5 Li px + 15 -1.431806 1 Li px 16 1.411380 1 Li py + 17 -1.391983 1 Li pz 76 -1.129632 5 Li pz + + Vector 26 Occ=0.000000D+00 E=-5.507822D-02 + MO Center= -1.0D-01, -3.6D-01, -8.5D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.251568 6 Li s 14 -12.703380 1 Li s + 131 -4.744589 7 Li s 73 -4.640565 5 Li s + 103 -3.999679 6 Li px 105 -3.957280 6 Li pz + 15 -3.400188 1 Li px 17 -3.261829 1 Li pz + 10 -2.931559 1 Li s 98 2.640669 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.324058D-02 + MO Center= -1.2D+00, -3.1D+00, -1.2D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.891558 5 Li s 17 -4.840540 1 Li pz + 15 4.713035 1 Li px 131 4.720931 7 Li s + 103 -1.724867 6 Li px 105 1.691137 6 Li pz + 74 1.101212 5 Li px 134 -1.063471 7 Li pz + 69 0.831602 5 Li s 127 -0.832480 7 Li s + + Vector 28 Occ=0.000000D+00 E=-4.994775D-02 + MO Center= -1.1D-01, -1.5D+00, -1.0D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.567162 1 Li pz 73 -4.583874 5 Li s + 15 4.444640 1 Li px 131 4.455110 7 Li s + 133 -1.578008 7 Li py 75 1.561532 5 Li py + 103 -1.101079 6 Li px 105 1.052574 6 Li pz + 132 -1.036735 7 Li px 76 1.021200 5 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.655534D-02 + MO Center= -1.8D-01, -1.5D+00, -1.7D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.608337 6 Li s 73 -5.704839 5 Li s + 131 -5.596240 7 Li s 14 2.758623 1 Li s + 76 -1.931734 5 Li pz 132 -1.939858 7 Li px + 16 1.418008 1 Li py 98 1.401696 6 Li s + 103 -1.300118 6 Li px 105 -1.274552 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.365921D-02 + MO Center= -6.4D-01, -2.0D+00, -6.5D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.191241 1 Li s 73 -10.976370 5 Li s + 131 -11.028802 7 Li s 102 -10.405722 6 Li s + 16 5.663994 1 Li py 15 3.715923 1 Li px + 17 3.727447 1 Li pz 76 -2.001823 5 Li pz + 132 -1.965148 7 Li px 10 1.866796 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.642820D-02 + MO Center= 1.0D-01, -1.5D+00, 1.6D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.192151 6 Li s 73 -3.580773 5 Li s + 131 -3.042220 7 Li s 14 -2.862920 1 Li s + 104 2.586966 6 Li py 76 -2.497262 5 Li pz + 132 -2.475773 7 Li px 16 -1.923208 1 Li py + 10 1.531418 1 Li s 98 -1.501400 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.543714D-02 + MO Center= -5.4D-01, -1.3D+00, -6.1D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.316260 5 Li s 131 -43.200639 7 Li s + 17 18.349972 1 Li pz 15 -18.087070 1 Li px + 74 -7.297748 5 Li px 134 7.324181 7 Li pz + 75 -4.976739 5 Li py 133 4.923636 7 Li py + 76 3.920709 5 Li pz 132 -3.850059 7 Li px + + Vector 33 Occ=0.000000D+00 E=-3.294769D-02 + MO Center= -8.5D-01, -1.5D+00, -7.5D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 64.389987 1 Li s 131 -30.156916 7 Li s + 73 -29.771355 5 Li s 16 6.230646 1 Li py + 134 6.255276 7 Li pz 74 6.048880 5 Li px + 76 -4.585063 5 Li pz 132 -4.522675 7 Li px + 102 -3.285103 6 Li s 17 2.861853 1 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.201965D-02 + MO Center= 2.0D+00, -1.9D+00, 1.9D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 4.122317 6 Li px 105 -4.120087 6 Li pz + 131 3.058681 7 Li s 73 -2.309869 5 Li s + 74 -2.195589 5 Li px 134 2.054632 7 Li pz + 53 1.417512 4 H s 33 -1.394545 2 H s + 101 1.274726 6 Li pz 99 -1.264819 6 Li px + + Vector 35 Occ=0.000000D+00 E=-2.865627D-02 + MO Center= -1.2D+00, -9.9D-01, -1.1D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.067369 1 Li s 102 -37.686947 6 Li s + 73 -8.523474 5 Li s 15 8.461398 1 Li px + 17 7.140617 1 Li pz 103 6.817591 6 Li px + 105 6.360740 6 Li pz 131 -4.502441 7 Li s + 69 -2.293381 5 Li s 127 -2.201293 7 Li s + + Vector 36 Occ=0.000000D+00 E=-2.826997D-02 + MO Center= -1.5D+00, 1.9D-01, -1.6D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -38.061971 7 Li s 73 37.478317 5 Li s + 17 11.774362 1 Li pz 15 -10.771432 1 Li px + 76 6.956651 5 Li pz 132 -6.969804 7 Li px + 134 4.730156 7 Li pz 74 -4.531778 5 Li px + 75 -4.099795 5 Li py 133 4.083122 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.481611D-02 + MO Center= 6.6D-01, -1.1D-01, 6.4D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.156493 6 Li s 14 -13.715446 1 Li s + 10 9.036302 1 Li s 69 -3.478680 5 Li s + 127 -3.483584 7 Li s 103 -3.383229 6 Li px + 105 -3.351971 6 Li pz 98 -3.303622 6 Li s + 15 -2.493660 1 Li px 17 -2.449866 1 Li pz + + Vector 38 Occ=0.000000D+00 E=-2.167516D-02 + MO Center= 1.9D-01, -7.6D-01, 1.6D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 28.323380 6 Li s 73 -18.446448 5 Li s + 131 -17.811977 7 Li s 14 8.818469 1 Li s + 103 -5.522171 6 Li px 105 -5.459040 6 Li pz + 10 -4.761250 1 Li s 76 -4.149187 5 Li pz + 132 -4.012473 7 Li px 16 3.222731 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.019053D-02 + MO Center= 7.9D-01, -1.7D-01, 7.5D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.812503 6 Li s 14 -15.323910 1 Li s + 98 7.557490 6 Li s 99 -3.132986 6 Li px + 101 -3.078061 6 Li pz 33 -2.828586 2 H s + 53 -2.824038 4 H s 10 -2.763126 1 Li s + 43 2.611055 3 H s 17 -2.574137 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.694292D-02 + MO Center= -2.8D-01, 1.2D+00, -2.6D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.734880 7 Li s 73 17.413406 5 Li s + 17 7.663795 1 Li pz 15 -7.543665 1 Li px + 69 -6.351452 5 Li s 127 6.325852 7 Li s + 13 -4.305603 1 Li pz 11 4.226964 1 Li px + 134 3.523188 7 Li pz 74 -3.416028 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.489570D-02 + MO Center= 7.7D-01, 1.5D+00, 7.5D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.723735 1 Li s 73 -13.015831 5 Li s + 131 -12.799456 7 Li s 102 -12.563753 6 Li s + 16 4.781364 1 Li py 74 3.430542 5 Li px + 134 3.410008 7 Li pz 98 -2.988368 6 Li s + 103 2.173993 6 Li px 105 2.160853 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 3.858500D-03 + MO Center= -4.4D-01, -2.0D+00, -4.3D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.377860 5 Li s 131 -21.377177 7 Li s + 17 10.930604 1 Li pz 15 -10.586495 1 Li px + 134 3.069006 7 Li pz 74 -3.027181 5 Li px + 133 3.041366 7 Li py 75 -2.970391 5 Li py + 33 -2.632934 2 H s 53 2.466556 4 H s + + Vector 43 Occ=0.000000D+00 E= 4.334039D-03 + MO Center= 5.5D-02, -8.2D-01, 2.6D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.755993 6 Li s 14 -8.814198 1 Li s + 69 -4.495066 5 Li s 127 -4.390720 7 Li s + 10 4.085269 1 Li s 53 2.349230 4 H s + 15 -2.201394 1 Li px 33 2.172177 2 H s + 98 -2.105879 6 Li s 128 -1.942351 7 Li px + + Vector 44 Occ=0.000000D+00 E= 6.968851D-03 + MO Center= 8.0D-02, -2.1D+00, 7.5D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.328521 1 Li s 73 -14.790566 5 Li s + 131 -14.548377 7 Li s 102 12.822162 6 Li s + 98 -7.099371 6 Li s 76 -3.402298 5 Li pz + 132 -3.348605 7 Li px 10 3.321971 1 Li s + 33 3.313298 2 H s 53 3.270244 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.170938D-02 + MO Center= 1.2D-01, 8.9D-01, 9.0D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.697918 1 Li s 102 -11.069114 6 Li s + 73 -8.798615 5 Li s 131 -8.598775 7 Li s + 10 -4.561368 1 Li s 98 3.774396 6 Li s + 15 2.787374 1 Li px 17 2.652861 1 Li pz + 103 2.402255 6 Li px 105 2.382761 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.366915D-02 + MO Center= -1.2D+00, -2.2D+00, -1.1D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.622557 5 Li s 131 -2.352498 7 Li s + 13 1.807867 1 Li pz 11 -1.761548 1 Li px + 105 1.683256 6 Li pz 103 -1.633250 6 Li px + 33 -1.125946 2 H s 53 1.103608 4 H s + 17 -0.960713 1 Li pz 15 0.934285 1 Li px + + Vector 47 Occ=0.000000D+00 E= 1.838856D-02 + MO Center= -2.2D-01, -1.4D+00, -1.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -10.993544 7 Li s 73 10.921375 5 Li s + 33 -6.802631 2 H s 53 6.776627 4 H s + 127 3.366237 7 Li s 69 -3.332845 5 Li s + 15 -2.615134 1 Li px 17 2.590193 1 Li pz + 76 2.055361 5 Li pz 132 -2.062724 7 Li px + + Vector 48 Occ=0.000000D+00 E= 2.018955D-02 + MO Center= -1.0D+00, -5.7D-01, -1.0D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.901799 1 Li s 131 -10.402929 7 Li s + 73 -10.262158 5 Li s 102 -5.837219 6 Li s + 10 -4.977948 1 Li s 15 3.943216 1 Li px + 17 3.939300 1 Li pz 16 3.495834 1 Li py + 76 -2.568915 5 Li pz 132 -2.575540 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.653911D-02 + MO Center= -1.2D-02, -1.1D+00, 3.7D-03, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.886042 6 Li s 14 -14.982513 1 Li s + 98 -9.785877 6 Li s 131 -5.287711 7 Li s + 73 -5.234824 5 Li s 103 -3.985254 6 Li px + 105 -3.890171 6 Li pz 10 3.768948 1 Li s + 69 3.121470 5 Li s 127 3.094963 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.767174D-02 + MO Center= -2.3D-01, -8.2D-01, -2.3D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.053056 6 Li pz 103 -1.984624 6 Li px + 101 -1.951767 6 Li pz 99 1.882746 6 Li px + 73 1.476331 5 Li s 131 -1.438767 7 Li s + 69 -1.345595 5 Li s 74 1.324947 5 Li px + 127 1.319180 7 Li s 128 1.311809 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.262554D-02 + MO Center= -3.2D-01, -8.2D-01, -3.2D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.319234 6 Li s 131 -4.508056 7 Li s + 73 -4.259892 5 Li s 98 3.394248 6 Li s + 14 3.166247 1 Li s 100 1.989214 6 Li py + 10 -1.942274 1 Li s 43 1.687557 3 H s + 72 -1.610028 5 Li pz 128 -1.601698 7 Li px + + Vector 52 Occ=0.000000D+00 E= 3.983595D-02 + MO Center= -5.7D-01, -5.5D-01, -5.8D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.265389 5 Li s 131 -34.082968 7 Li s + 17 12.113314 1 Li pz 15 -11.936199 1 Li px + 69 -4.888248 5 Li s 127 4.879657 7 Li s + 134 4.839035 7 Li pz 74 -4.791497 5 Li px + 76 4.442661 5 Li pz 132 -4.361617 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.167958D-02 + MO Center= -7.0D-01, -2.2D+00, -6.8D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.966316 1 Li s 131 -14.898581 7 Li s + 73 -14.565926 5 Li s 102 -11.797728 6 Li s + 33 3.838987 2 H s 53 3.818653 4 H s + 10 -3.718031 1 Li s 98 -3.224036 6 Li s + 17 3.009095 1 Li pz 134 2.967546 7 Li pz + + Vector 54 Occ=0.000000D+00 E= 5.088026D-02 + MO Center= -8.7D-01, -7.5D-01, -8.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -5.910980 1 Li s 10 5.801732 1 Li s + 131 5.502056 7 Li s 73 5.304874 5 Li s + 102 -5.186773 6 Li s 98 5.037086 6 Li s + 53 -3.885543 4 H s 33 -3.831216 2 H s + 12 3.020580 1 Li py 127 -2.550774 7 Li s + + Vector 55 Occ=0.000000D+00 E= 5.210978D-02 + MO Center= -3.5D-01, -1.6D+00, -3.5D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.649449 1 Li s 73 -11.057963 5 Li s + 131 -11.090949 7 Li s 10 -9.818285 1 Li s + 33 -5.803279 2 H s 53 -5.788823 4 H s + 69 5.115055 5 Li s 127 5.120904 7 Li s + 98 4.036089 6 Li s 16 2.302901 1 Li py + + Vector 56 Occ=0.000000D+00 E= 5.721173D-02 + MO Center= 1.1D-01, -6.6D-01, 8.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.944191 5 Li s 131 -9.788910 7 Li s + 33 -4.689607 2 H s 53 4.645515 4 H s + 69 -4.005255 5 Li s 127 3.929678 7 Li s + 17 2.446977 1 Li pz 15 -2.427916 1 Li px + 76 2.248851 5 Li pz 132 -2.205981 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.431275D-02 + MO Center= -7.1D-01, -1.4D+00, -7.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.267666 2 H s 53 7.257298 4 H s + 10 -5.547183 1 Li s 102 5.378034 6 Li s + 14 -5.221759 1 Li s 11 -2.592534 1 Li px + 13 -2.527491 1 Li pz 127 -2.084259 7 Li s + 69 -2.056311 5 Li s 94 -1.370271 6 Li s + + Vector 58 Occ=0.000000D+00 E= 8.096686D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.923179 5 Li s 131 -6.652618 7 Li s + 69 -5.897611 5 Li s 127 5.902325 7 Li s + 13 -4.075079 1 Li pz 11 3.998032 1 Li px + 17 3.380186 1 Li pz 15 -3.261160 1 Li px + 130 -2.139401 7 Li pz 70 2.108836 5 Li px + + Vector 59 Occ=0.000000D+00 E= 8.153797D-02 + MO Center= 5.2D-01, 3.5D+00, 5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.276256 6 Li s 14 -8.260813 1 Li s + 150 -5.155444 8 H s 43 5.001494 3 H s + 131 -4.455385 7 Li s 73 -4.361674 5 Li s + 103 -2.749126 6 Li px 105 -2.737683 6 Li pz + 149 2.726119 8 H s 42 -2.704421 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.295816D-02 + MO Center= 2.0D-01, -8.3D-01, 1.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.113100 1 Li s 98 -6.324977 6 Li s + 10 4.865344 1 Li s 131 -4.286842 7 Li s + 73 -4.194613 5 Li s 53 2.936247 4 H s + 33 2.900138 2 H s 69 -2.776752 5 Li s + 127 -2.694957 7 Li s 99 1.996534 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.088703D-01 + MO Center= -5.9D-01, -6.9D-01, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.949372 7 Li s 73 1.897084 5 Li s + 33 1.457149 2 H s 53 -1.452465 4 H s + 52 1.062400 4 H s 32 -1.055044 2 H s + 13 -0.855319 1 Li pz 11 0.832946 1 Li px + 15 -0.740729 1 Li px 17 0.739967 1 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.195182D-01 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.080021 1 Li s 53 2.874580 4 H s + 33 2.815731 2 H s 102 -2.727854 6 Li s + 69 -1.149629 5 Li s 127 -1.154037 7 Li s + 94 -1.068827 6 Li s 15 0.830635 1 Li px + 17 0.800316 1 Li pz 10 -0.766279 1 Li s + + Vector 63 Occ=0.000000D+00 E= 1.278675D-01 + MO Center= -5.2D-02, -1.1D+00, -6.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.946552 2 H s 53 -4.880651 4 H s + 13 -1.492234 1 Li pz 11 1.457415 1 Li px + 65 0.656521 5 Li s 97 -0.657071 6 Li pz + 123 -0.659694 7 Li s 95 0.651739 6 Li px + 124 -0.631875 7 Li px 68 0.624564 5 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.452620D-01 + MO Center= -5.3D-01, -9.5D-01, -5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.675251 2 H s 53 1.679672 4 H s + 98 -1.643838 6 Li s 10 1.595371 1 Li s + 69 -1.245720 5 Li s 127 -1.239153 7 Li s + 6 -0.774852 1 Li s 99 0.665283 6 Li px + 101 0.658331 6 Li pz 7 -0.603918 1 Li px + + Vector 65 Occ=0.000000D+00 E= 1.524219D-01 + MO Center= -6.7D-01, -7.4D-01, -6.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.134563 5 Li s 131 -4.094971 7 Li s + 33 -3.283319 2 H s 53 3.258682 4 H s + 17 1.862493 1 Li pz 15 -1.833446 1 Li px + 69 -1.487045 5 Li s 127 1.477480 7 Li s + 13 -0.862726 1 Li pz 11 0.853338 1 Li px + + Vector 66 Occ=0.000000D+00 E= 1.672942D-01 + MO Center= -5.2D-01, -7.6D-01, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.334033 1 Li s 98 -3.563721 6 Li s + 33 2.855183 2 H s 53 2.835797 4 H s + 69 -1.754470 5 Li s 127 -1.755848 7 Li s + 102 1.218164 6 Li s 84 1.099317 5 Li dxy + 145 1.092613 7 Li dyz 12 1.046779 1 Li py + + Vector 67 Occ=0.000000D+00 E= 1.759570D-01 + MO Center= 1.6D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.928987 6 Li dyz 113 -0.914191 6 Li dxy + 142 -0.892040 7 Li dxy 87 0.881364 5 Li dyz + 131 0.765519 7 Li s 73 -0.747911 5 Li s + 84 0.607387 5 Li dxy 145 -0.599279 7 Li dyz + 33 -0.595607 2 H s 13 0.584979 1 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.969913D-01 + MO Center= -1.6D-01, -8.1D-01, -1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.783647 6 Li s 14 -3.601579 1 Li s + 10 3.462926 1 Li s 98 -2.439215 6 Li s + 33 1.558401 2 H s 53 1.548077 4 H s + 69 -0.994979 5 Li s 127 -0.984032 7 Li s + 11 0.894483 1 Li px 6 -0.887457 1 Li s + + Vector 69 Occ=0.000000D+00 E= 2.104665D-01 + MO Center= 7.1D-02, -1.4D+00, 6.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.153564 1 Li s 33 4.457869 2 H s + 53 4.424127 4 H s 69 -3.085954 5 Li s + 127 -3.088116 7 Li s 73 -2.482679 5 Li s + 131 -2.459529 7 Li s 98 -2.302215 6 Li s + 10 2.189250 1 Li s 114 1.572695 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.213488D-01 + MO Center= 3.9D-01, -1.2D+00, 3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.927124 6 Li s 14 5.540570 1 Li s + 131 -3.312870 7 Li s 73 -3.236877 5 Li s + 53 2.680519 4 H s 33 2.628575 2 H s + 99 1.513422 6 Li px 101 1.506065 6 Li pz + 69 1.498503 5 Li s 127 1.489470 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.252728D-01 + MO Center= -4.1D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.753503 5 Li s 131 -2.681642 7 Li s + 33 -2.284223 2 H s 53 2.254826 4 H s + 17 1.804685 1 Li pz 15 -1.789045 1 Li px + 127 -1.167169 7 Li s 69 1.135357 5 Li s + 84 0.980507 5 Li dxy 145 -0.983314 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.443671D-01 + MO Center= -3.2D-01, -1.2D+00, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.408675 6 Li s 33 5.251185 2 H s + 53 5.171048 4 H s 14 2.567173 1 Li s + 6 -1.900560 1 Li s 99 1.325565 6 Li px + 101 1.316645 6 Li pz 9 -0.966609 1 Li pz + 7 -0.953077 1 Li px 114 0.933427 6 Li dxz + + Vector 73 Occ=0.000000D+00 E= 2.465592D-01 + MO Center= -1.9D-01, -1.3D+00, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.657494 4 H s 33 3.578277 2 H s + 32 2.236150 2 H s 52 -2.238552 4 H s + 73 -2.239203 5 Li s 131 2.229365 7 Li s + 69 1.996697 5 Li s 127 -1.987206 7 Li s + 97 -1.157925 6 Li pz 95 1.142838 6 Li px + + Vector 74 Occ=0.000000D+00 E= 2.606546D-01 + MO Center= -7.8D-01, -1.1D+00, -7.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.266023 4 H s 32 1.225362 2 H s + 24 1.205850 1 Li dxx 29 -1.206335 1 Li dzz + 127 0.964849 7 Li s 69 -0.942897 5 Li s + 128 0.658579 7 Li px 72 -0.651408 5 Li pz + 83 0.637834 5 Li dxx 146 -0.640344 7 Li dzz + + Vector 75 Occ=0.000000D+00 E= 2.704912D-01 + MO Center= -4.5D-01, -1.0D+00, -4.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.158841 1 Li s 102 -4.718901 6 Li s + 131 -2.192831 7 Li s 73 -2.176517 5 Li s + 33 -1.494478 2 H s 10 1.463792 1 Li s + 53 -1.467473 4 H s 25 1.277181 1 Li dxy + 28 1.267911 1 Li dyz 113 1.041849 6 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.854893D-01 + MO Center= 2.1D-01, -9.4D-01, 1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.822189 1 Li s 33 4.668603 2 H s + 53 4.651459 4 H s 94 -4.411130 6 Li s + 32 4.224095 2 H s 52 4.180095 4 H s + 73 -4.008193 5 Li s 131 -4.007065 7 Li s + 102 3.034032 6 Li s 10 -2.854256 1 Li s + + Vector 77 Occ=0.000000D+00 E= 3.106490D-01 + MO Center= 2.4D-02, -1.1D+00, 1.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.532280 1 Li s 102 -8.662200 6 Li s + 10 -6.599452 1 Li s 94 3.709463 6 Li s + 6 -3.641316 1 Li s 98 3.481422 6 Li s + 7 -3.166902 1 Li px 9 -3.135117 1 Li pz + 95 -2.903002 6 Li px 97 -2.799211 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 3.115094D-01 + MO Center= -1.4D-01, -1.2D+00, -1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.268740 5 Li s 131 -7.200741 7 Li s + 33 -5.887429 2 H s 53 5.890968 4 H s + 32 -5.184436 2 H s 52 5.193708 4 H s + 65 -3.135754 5 Li s 68 -3.149348 5 Li pz + 124 3.100310 7 Li px 123 3.075419 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.437544D-01 + MO Center= 9.9D-02, -2.9D-01, 1.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.737369 6 Li s 131 -3.286109 7 Li s + 73 -3.222516 5 Li s 26 2.798512 1 Li dxz + 123 2.792822 7 Li s 65 2.772878 5 Li s + 94 -2.695412 6 Li s 10 -2.278204 1 Li s + 98 -2.083965 6 Li s 95 1.983311 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.551371D-01 + MO Center= -1.6D-02, 1.6D+00, 4.5D-03, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.628044 1 Li s 73 -4.406757 5 Li s + 131 -4.408786 7 Li s 6 -2.704968 1 Li s + 10 -2.124581 1 Li s 127 2.021306 7 Li s + 69 1.981620 5 Li s 65 1.893769 5 Li s + 123 1.901657 7 Li s 33 -1.753974 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.573884D-01 + MO Center= -7.6D-01, -8.7D-01, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.240061 5 Li s 131 -6.143382 7 Li s + 17 2.325428 1 Li pz 15 -2.282035 1 Li px + 9 -2.171600 1 Li pz 7 2.122516 1 Li px + 69 -1.906864 5 Li s 127 1.866388 7 Li s + 28 -1.825421 1 Li dyz 25 1.804081 1 Li dxy + + Vector 82 Occ=0.000000D+00 E= 3.679094D-01 + MO Center= -2.6D-01, -2.3D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.878575 1 Li s 6 2.330663 1 Li s + 14 -2.015798 1 Li s 98 -1.910050 6 Li s + 33 1.400879 2 H s 53 1.372073 4 H s + 27 -1.317652 1 Li dyy 102 1.168676 6 Li s + 123 1.052459 7 Li s 65 0.996628 5 Li s + + Vector 83 Occ=0.000000D+00 E= 3.700351D-01 + MO Center= -3.9D-01, -5.7D-01, -3.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.241145 5 Li s 131 -9.287275 7 Li s + 17 2.791141 1 Li pz 15 -2.748526 1 Li px + 53 -2.209104 4 H s 33 2.189305 2 H s + 123 1.994045 7 Li s 65 -1.955721 5 Li s + 9 -1.734980 1 Li pz 7 1.687216 1 Li px + + Vector 84 Occ=0.000000D+00 E= 3.821283D-01 + MO Center= -3.1D-01, -9.8D-01, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.350391 1 Li s 73 -4.065834 5 Li s + 131 -4.057728 7 Li s 102 -3.958129 6 Li s + 32 1.611639 2 H s 52 1.587834 4 H s + 94 -1.376140 6 Li s 16 1.173570 1 Li py + 98 -1.140966 6 Li s 15 1.021871 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.866424D-01 + MO Center= -2.4D-02, -8.8D-01, -4.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.840014 7 Li s 73 1.793040 5 Li s + 33 1.141872 2 H s 53 -1.127675 4 H s + 9 0.721019 1 Li pz 7 -0.715152 1 Li px + 66 -0.689272 5 Li px 126 0.681559 7 Li pz + 17 0.627465 1 Li pz 141 -0.624913 7 Li dxx + + Vector 86 Occ=0.000000D+00 E= 3.936933D-01 + MO Center= -1.3D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.826179 5 Li s 131 -1.819032 7 Li s + 9 1.133709 1 Li pz 7 -1.119065 1 Li px + 65 -1.003892 5 Li s 66 -1.004997 5 Li px + 126 1.001072 7 Li pz 83 0.990415 5 Li dxx + 123 0.991956 7 Li s 146 -0.993946 7 Li dzz + + Vector 87 Occ=0.000000D+00 E= 3.949448D-01 + MO Center= -3.6D-01, -1.2D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.438727 1 Li s 73 -2.631946 5 Li s + 131 -2.633087 7 Li s 33 -2.537134 2 H s + 53 -2.534304 4 H s 94 -2.295002 6 Li s + 112 1.881254 6 Li dxx 117 1.878427 6 Li dzz + 115 1.738633 6 Li dyy 69 1.364767 5 Li s + + Vector 88 Occ=0.000000D+00 E= 3.994326D-01 + MO Center= -3.1D-02, -3.3D-01, -2.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.464771 2 H s 53 2.443032 4 H s + 98 -1.854093 6 Li s 14 1.800807 1 Li s + 94 -1.196664 6 Li s 26 1.077991 1 Li dxz + 125 0.854946 7 Li py 67 0.850086 5 Li py + 96 0.843583 6 Li py 69 -0.809015 5 Li s + + Vector 89 Occ=0.000000D+00 E= 4.059019D-01 + MO Center= 7.1D-02, -1.0D+00, 5.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.767206 1 Li s 102 -3.540865 6 Li s + 6 -1.253197 1 Li s 10 -1.192089 1 Li s + 96 1.147186 6 Li py 7 -1.045434 1 Li px + 73 -1.041688 5 Li s 9 -1.027003 1 Li pz + 131 -1.028566 7 Li s 33 -1.010394 2 H s + + Vector 90 Occ=0.000000D+00 E= 4.220647D-01 + MO Center= -7.7D-01, -9.7D-01, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.764871 1 Li pz 7 2.704581 1 Li px + 33 -2.181572 2 H s 53 2.166864 4 H s + 146 1.962900 7 Li dzz 83 -1.946299 5 Li dxx + 126 -1.915495 7 Li pz 66 1.899128 5 Li px + 13 1.671072 1 Li pz 11 -1.646337 1 Li px + + Vector 91 Occ=0.000000D+00 E= 4.267496D-01 + MO Center= -4.2D-02, -1.4D+00, -4.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.746735 1 Li s 26 -4.251494 1 Li dxz + 7 -3.107598 1 Li px 95 -3.066213 6 Li px + 9 -3.021402 1 Li pz 97 -3.011954 6 Li pz + 114 2.686011 6 Li dxz 112 2.570243 6 Li dxx + 117 2.524936 6 Li dzz 131 -2.277135 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.459619D-01 + MO Center= -8.4D-01, -1.6D+00, -8.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.975080 1 Li s 131 -2.646456 7 Li s + 73 -2.632377 5 Li s 32 -2.079350 2 H s + 52 -2.034365 4 H s 8 -1.975316 1 Li py + 102 -1.514401 6 Li s 26 1.263534 1 Li dxz + 4 1.129024 1 Li py 6 -1.110348 1 Li s + + Vector 93 Occ=0.000000D+00 E= 4.593261D-01 + MO Center= -4.2D-02, -8.9D-01, -6.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.535399 2 H s 52 -4.208378 4 H s + 9 -3.962448 1 Li pz 7 3.843528 1 Li px + 95 2.527318 6 Li px 97 -2.451710 6 Li pz + 127 -2.218110 7 Li s 69 2.179783 5 Li s + 13 1.859331 1 Li pz 65 1.849647 5 Li s + + Vector 94 Occ=0.000000D+00 E= 4.630844D-01 + MO Center= -4.1D-01, -1.1D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.293736 4 H s 32 4.960867 2 H s + 53 2.879990 4 H s 33 2.825023 2 H s + 98 -2.504036 6 Li s 124 -2.331330 7 Li px + 68 -2.306490 5 Li pz 102 2.024130 6 Li s + 141 -1.968838 7 Li dxx 88 -1.916811 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.700729D-01 + MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.641416 1 Li pz 7 1.624959 1 Li px + 52 -1.516028 4 H s 32 1.449905 2 H s + 131 -1.230997 7 Li s 73 1.210997 5 Li s + 127 0.941904 7 Li s 69 -0.914397 5 Li s + 97 -0.854657 6 Li pz 95 0.826472 6 Li px + + Vector 96 Occ=0.000000D+00 E= 4.787635D-01 + MO Center= -4.3D-01, -2.4D-01, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.798195 1 Li dzz 24 3.769931 1 Li dxx + 6 -2.649064 1 Li s 27 2.073693 1 Li dyy + 9 1.864193 1 Li pz 10 -1.871158 1 Li s + 7 1.851786 1 Li px 95 1.663857 6 Li px + 97 1.663474 6 Li pz 112 -1.505568 6 Li dxx + + Vector 97 Occ=0.000000D+00 E= 5.000598D-01 + MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.675304 2 H s 52 -4.622247 4 H s + 124 -2.119179 7 Li px 68 2.108018 5 Li pz + 131 1.880126 7 Li s 73 -1.859534 5 Li s + 141 -1.863917 7 Li dxx 88 1.850998 5 Li dzz + 87 -1.249300 5 Li dyz 142 1.248963 7 Li dxy + + Vector 98 Occ=0.000000D+00 E= 5.118896D-01 + MO Center= 1.6D-01, 1.6D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.352715 6 Li s 33 -2.827852 2 H s + 53 -2.828760 4 H s 29 -2.319897 1 Li dzz + 24 -2.298409 1 Li dxx 102 -2.115505 6 Li s + 32 1.787824 2 H s 52 1.784138 4 H s + 73 1.526248 5 Li s 131 1.473982 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.256457D-01 + MO Center= 3.5D-01, 2.6D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.389902 6 Li s 14 -6.015775 1 Li s + 42 -3.435413 3 H s 149 3.222659 8 H s + 43 2.982501 3 H s 150 -2.902610 8 H s + 123 1.251702 7 Li s 65 1.245423 5 Li s + 103 -1.209313 6 Li px 105 -1.196232 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.491385D-01 + MO Center= 6.1D-02, 1.9D-01, 5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.924708 6 Li s 95 2.754269 6 Li px + 97 2.714842 6 Li pz 26 2.534818 1 Li dxz + 14 -2.378024 1 Li s 149 2.055788 8 H s + 112 -2.011435 6 Li dxx 117 -1.995066 6 Li dzz + 65 -1.977458 5 Li s 123 -1.973837 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.789082D-01 + MO Center= -4.5D-01, -1.4D+00, -4.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.654964 2 H s 52 2.613838 4 H s + 9 -2.542148 1 Li pz 7 2.487913 1 Li px + 33 2.112763 2 H s 73 -2.114416 5 Li s + 53 -2.097044 4 H s 131 2.102436 7 Li s + 65 -1.950160 5 Li s 123 1.956093 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.870560D-01 + MO Center= -6.1D-03, -1.4D+00, -2.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.045878 6 Li s 14 3.011862 1 Li s + 53 2.953282 4 H s 33 2.933831 2 H s + 6 2.856617 1 Li s 98 -2.850437 6 Li s + 52 -2.698949 4 H s 32 -2.668701 2 H s + 73 -2.572988 5 Li s 131 -2.582511 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.126415D-01 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.241612 2 H s 52 -3.250684 4 H s + 73 1.504058 5 Li s 131 -1.499535 7 Li s + 69 -1.265455 5 Li s 127 1.266821 7 Li s + 65 1.194092 5 Li s 123 -1.191669 7 Li s + 97 -0.979203 6 Li pz 95 0.952708 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.318940D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.760018 6 Li s 32 -2.301639 2 H s + 52 -2.271450 4 H s 14 1.686066 1 Li s + 123 1.227109 7 Li s 95 -1.212592 6 Li px + 98 -1.211442 6 Li s 65 1.202547 5 Li s + 97 -1.190320 6 Li pz 124 0.969054 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.769094D-01 + MO Center= -2.2D-01, -1.4D+00, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.890712 2 H s 52 -2.861648 4 H s + 9 -2.426898 1 Li pz 7 2.403513 1 Li px + 24 1.470720 1 Li dxx 29 -1.452644 1 Li dzz + 69 0.931324 5 Li s 127 -0.920973 7 Li s + 95 0.877734 6 Li px 39 -0.866176 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.127551D-01 + MO Center= 2.4D-01, 1.9D+00, 3.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.402287 6 Li s 6 1.214650 1 Li s + 32 -1.119941 2 H s 14 -1.021036 1 Li s + 33 1.005170 2 H s 52 -0.991893 4 H s + 98 -0.975961 6 Li s 53 0.965140 4 H s + 9 0.747182 1 Li pz 7 0.682663 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.140901D-01 + MO Center= 2.0D-01, -1.2D+00, 8.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.187523 5 Li s 123 -1.123071 7 Li s + 52 -0.991687 4 H s 32 0.840374 2 H s + 127 -0.741940 7 Li s 59 0.706748 4 H pz + 69 0.706295 5 Li s 37 -0.691516 2 H px + 117 -0.666995 6 Li dzz 112 0.637977 6 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.293869D-01 + MO Center= 2.1D-01, 1.1D+00, 1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.856707 4 H s 32 1.839029 2 H s + 33 -1.333572 2 H s 53 -1.340059 4 H s + 6 -1.270248 1 Li s 98 0.875601 6 Li s + 65 -0.790278 5 Li s 123 -0.753780 7 Li s + 102 -0.692668 6 Li s 27 0.683286 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.404647D-01 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852726 3 H px 49 -0.850554 3 H pz + 154 -0.845112 8 H px 156 0.842394 8 H pz + 131 -0.518573 7 Li s 73 0.509544 5 Li s + 69 -0.239707 5 Li s 127 0.230731 7 Li s + 15 -0.110538 1 Li px 17 0.110057 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.497127D-01 + MO Center= 4.9D-01, 3.2D+00, 5.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.985692 6 Li s 48 -1.136385 3 H py + 155 1.135721 8 H py 102 -1.039725 6 Li s + 10 -1.000564 1 Li s 14 0.997264 1 Li s + 52 0.984695 4 H s 32 0.967825 2 H s + 33 -0.876527 2 H s 53 -0.879426 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.847298D-01 + MO Center= 5.8D-03, -1.2D+00, -3.9D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.566342 6 Li s 65 -1.397458 5 Li s + 123 -1.378215 7 Li s 33 1.051041 2 H s + 53 1.037156 4 H s 115 -1.005365 6 Li dyy + 127 -0.692682 7 Li s 59 -0.682122 4 H pz + 69 -0.684091 5 Li s 37 -0.676093 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.120076D+00 + MO Center= -7.2D-01, -4.9D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.092212 7 Li dyz 78 1.066179 5 Li dxy + 79 0.750465 5 Li dxz 137 -0.738259 7 Li dxz + 145 0.507759 7 Li dyz 84 -0.492971 5 Li dxy + 85 -0.431559 5 Li dxz 143 0.426065 7 Li dxz + 13 -0.374700 1 Li pz 11 0.370870 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.127380D+00 + MO Center= -6.8D-01, -5.5D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.256581 1 Li s 6 3.041178 1 Li s + 78 1.354798 5 Li dxy 139 1.338525 7 Li dyz + 73 1.316020 5 Li s 131 1.310241 7 Li s + 27 -0.960568 1 Li dyy 84 -0.800396 5 Li dxy + 145 -0.793655 7 Li dyz 24 -0.558868 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.133006D+00 + MO Center= -6.9D-01, -5.3D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.845313 7 Li dxz 79 0.811048 5 Li dxz + 77 0.575807 5 Li dxx 140 -0.569785 7 Li dzz + 143 0.443901 7 Li dxz 85 -0.426078 5 Li dxz + 136 0.388294 7 Li dxy 81 -0.379830 5 Li dyz + 138 0.365303 7 Li dyy 80 -0.361902 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.144162D+00 + MO Center= -1.4D-01, -8.3D-01, -1.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.260689 1 Li s 10 1.195148 1 Li s + 98 -1.090694 6 Li s 107 -0.760671 6 Li dxy + 110 -0.748322 6 Li dyz 14 -0.741059 1 Li s + 137 -0.730653 7 Li dxz 79 -0.725137 5 Li dxz + 94 -0.704889 6 Li s 32 -0.507946 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.151448D+00 + MO Center= 2.6D-01, -1.2D+00, 2.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.638510 1 Li s 94 -2.862543 6 Li s + 123 -2.323494 7 Li s 65 -2.284583 5 Li s + 98 -2.276127 6 Li s 10 2.225528 1 Li s + 102 1.742278 6 Li s 27 -1.637971 1 Li dyy + 33 1.565946 2 H s 53 1.509104 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.151997D+00 + MO Center= 3.4D-02, -9.3D-01, 1.2D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.659123 1 Li s 10 1.644102 1 Li s + 65 -1.158181 5 Li s 123 -1.132319 7 Li s + 102 -0.958392 6 Li s 94 0.893013 6 Li s + 107 -0.883152 6 Li dxy 110 -0.860301 6 Li dyz + 27 -0.818883 1 Li dyy 33 -0.817408 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.155173D+00 + MO Center= 2.7D-01, -1.0D+00, 2.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.452363 6 Li s 115 -1.517255 6 Li dyy + 14 -1.343101 1 Li s 98 1.178759 6 Li s + 53 -1.170462 4 H s 33 -1.160914 2 H s + 111 -0.951861 6 Li dzz 131 0.948660 7 Li s + 73 0.936509 5 Li s 106 -0.936152 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.159465D+00 + MO Center= -7.3D-02, -8.6D-01, -6.5D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.311201 5 Li s 123 -2.244834 7 Li s + 53 -1.878029 4 H s 33 1.837205 2 H s + 52 -1.181248 4 H s 32 1.141107 2 H s + 73 -0.945120 5 Li s 131 0.936955 7 Li s + 83 -0.879195 5 Li dxx 146 0.879325 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.171853D+00 + MO Center= -2.5D-01, -8.0D-01, -2.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.759365 2 H s 53 -1.738113 4 H s + 32 1.283704 2 H s 52 -1.268713 4 H s + 65 -1.139084 5 Li s 123 1.111868 7 Li s + 86 0.856526 5 Li dyy 144 -0.855573 7 Li dyy + 97 -0.767693 6 Li pz 95 0.745508 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.175021D+00 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.928598 1 Li s 65 -1.778332 5 Li s + 123 -1.765239 7 Li s 6 -1.628948 1 Li s + 108 -1.611192 6 Li dxz 53 1.567722 4 H s + 33 1.482511 2 H s 114 1.398514 6 Li dxz + 98 -0.989814 6 Li s 94 0.755286 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175209D+00 + MO Center= 6.4D-01, -1.2D+00, 6.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.475391 5 Li s 131 -1.456057 7 Li s + 110 1.203210 6 Li dyz 107 -1.182124 6 Li dxy + 123 1.130730 7 Li s 127 1.118689 7 Li s + 69 -1.079268 5 Li s 33 -1.045676 2 H s + 65 -1.014476 5 Li s 32 -0.961818 2 H s + + Vector 123 Occ=0.000000D+00 E= 1.187235D+00 + MO Center= -6.9D-01, -5.6D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.189626 5 Li s 123 -2.190434 7 Li s + 73 -1.624150 5 Li s 131 1.619778 7 Li s + 69 1.003175 5 Li s 127 -1.004846 7 Li s + 32 0.869120 2 H s 52 -0.866289 4 H s + 9 0.745825 1 Li pz 7 -0.740712 1 Li px + + Vector 124 Occ=0.000000D+00 E= 1.199578D+00 + MO Center= -4.5D-01, -7.0D-01, -4.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.901979 6 Li s 10 1.514755 1 Li s + 33 -1.421965 2 H s 53 -1.417815 4 H s + 14 -1.173430 1 Li s 65 -0.961506 5 Li s + 123 -0.959190 7 Li s 73 0.871366 5 Li s + 131 0.866734 7 Li s 95 -0.810815 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.218364D+00 + MO Center= -8.5D-01, -1.5D+00, -8.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.810467 6 Li s 65 -2.150624 5 Li s + 123 -2.124893 7 Li s 112 -1.710988 6 Li dxx + 117 -1.717001 6 Li dzz 115 -1.678210 6 Li dyy + 10 -1.509160 1 Li s 6 -1.360323 1 Li s + 26 -1.345973 1 Li dxz 20 1.211976 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.247452D+00 + MO Center= -9.6D-01, -1.5D+00, -9.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.388305 1 Li dxy 22 1.367279 1 Li dyz + 10 -1.147873 1 Li s 94 1.101971 6 Li s + 32 -0.916213 2 H s 52 -0.917196 4 H s + 65 0.888380 5 Li s 123 0.883570 7 Li s + 25 -0.842973 1 Li dxy 28 -0.830858 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275553D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.865872 5 Li s 123 -1.854342 7 Li s + 32 -1.253743 2 H s 52 1.255867 4 H s + 9 1.142545 1 Li pz 7 -1.117544 1 Li px + 28 1.103877 1 Li dyz 25 -1.087367 1 Li dxy + 73 -1.056727 5 Li s 131 1.054415 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.296790D+00 + MO Center= -8.1D-01, -1.3D+00, -8.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.447935 6 Li s 65 3.191496 5 Li s + 123 3.128877 7 Li s 14 2.559438 1 Li s + 20 -1.358687 1 Li dxz 26 1.349277 1 Li dxz + 115 1.116362 6 Li dyy 73 -1.088413 5 Li s + 112 1.078254 6 Li dxx 117 1.078056 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.308096D+00 + MO Center= -9.0D-01, -1.4D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.001650 7 Li s 65 2.975773 5 Li s + 131 1.379785 7 Li s 73 -1.364133 5 Li s + 28 1.075751 1 Li dyz 25 -1.065402 1 Li dxy + 22 -1.036397 1 Li dyz 19 1.027455 1 Li dxy + 144 0.829072 7 Li dyy 86 -0.823768 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.332981D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.644298 3 H s 148 -6.641618 8 H s + 47 2.875639 3 H px 49 2.875612 3 H pz + 154 2.875845 8 H px 156 2.875895 8 H pz + 102 -1.881030 6 Li s 14 1.409980 1 Li s + 149 -1.058461 8 H s 42 1.048578 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.392453D+00 + MO Center= -1.9D-01, -1.1D+00, -2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.794358 5 Li s 123 2.767433 7 Li s + 83 -1.174221 5 Li dxx 146 -1.163293 7 Li dzz + 26 -1.135275 1 Li dxz 94 -1.099564 6 Li s + 86 -1.083306 5 Li dyy 144 -1.073554 7 Li dyy + 82 -0.946064 5 Li dzz 135 -0.935539 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.440594D+00 + MO Center= -2.4D-02, -1.0D+00, -1.9D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.781703 5 Li s 123 -7.803855 7 Li s + 83 -2.879295 5 Li dxx 146 2.889519 7 Li dzz + 86 -2.705638 5 Li dyy 144 2.711193 7 Li dyy + 88 -2.653964 5 Li dzz 141 2.655756 7 Li dxx + 82 -1.695744 5 Li dzz 135 1.699336 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.484489D+00 + MO Center= -3.6D-01, -9.9D-01, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.281001 7 Li s 65 11.222084 5 Li s + 6 10.576427 1 Li s 94 10.380361 6 Li s + 88 -4.013576 5 Li dzz 141 -4.028942 7 Li dxx + 86 -3.777357 5 Li dyy 144 -3.794164 7 Li dyy + 146 -3.770781 7 Li dzz 83 -3.749662 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.510784D+00 + MO Center= -5.3D-01, -6.3D-01, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.354661 7 Li s 65 13.283973 5 Li s + 88 -4.585397 5 Li dzz 141 4.606028 7 Li dxx + 146 4.408135 7 Li dzz 83 -4.380770 5 Li dxx + 86 -4.292797 5 Li dyy 144 4.311341 7 Li dyy + 77 -2.352526 5 Li dxx 140 2.360098 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.533284D+00 + MO Center= 5.3D-01, -1.2D+00, 4.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.958015 6 Li s 65 -8.434259 5 Li s + 123 -8.292577 7 Li s 112 -6.723557 6 Li dxx + 117 -6.711706 6 Li dzz 115 -6.093807 6 Li dyy + 109 -3.528857 6 Li dyy 90 -3.317163 6 Li s + 106 -2.985644 6 Li dxx 111 -2.988229 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.604952D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.864662 1 Li s 24 -7.476773 1 Li dxx + 29 -7.484639 1 Li dzz 27 -6.684082 1 Li dyy + 65 -6.165108 5 Li s 123 -6.137777 7 Li s + 94 -5.256501 6 Li s 21 -3.771938 1 Li dyy + 2 -3.632563 1 Li s 18 -3.350632 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239090D+00 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.123469 1 Li s 148 1.472083 8 H s + 41 1.400914 3 H s 102 -1.137065 6 Li s + 147 -1.132499 8 H s 131 -1.123291 7 Li s + 40 -1.108561 3 H s 73 -1.112112 5 Li s + 42 -1.059886 3 H s 149 -1.057796 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361000D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.716918 3 H s 148 -3.694519 8 H s + 102 3.604410 6 Li s 14 -2.157018 1 Li s + 42 -2.064779 3 H s 149 2.045283 8 H s + 150 -1.566773 8 H s 43 1.557609 3 H s + 40 -1.103490 3 H s 147 1.087147 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.380539D+00 + MO Center= 1.1D-01, -1.3D+00, 9.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.299254 2 H s 52 3.300387 4 H s + 31 -2.025697 2 H s 51 -2.027957 4 H s + 33 -1.419825 2 H s 53 -1.423933 4 H s + 30 1.167374 2 H s 50 1.168619 4 H s + 98 1.104724 6 Li s 102 -0.648792 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.405566D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.558637 2 H s 52 -3.549540 4 H s + 31 -2.041975 2 H s 51 2.039257 4 H s + 30 1.170558 2 H s 50 -1.169114 4 H s + 53 0.960422 4 H s 33 -0.953531 2 H s + 97 -0.831179 6 Li pz 95 0.823850 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.230399D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.561666 3 H s 148 0.561559 8 H s + 44 0.520054 3 H px 46 0.520010 3 H pz + 151 -0.518527 8 H px 153 -0.518575 8 H pz + 47 -0.387483 3 H px 49 -0.387473 3 H pz + 154 0.386284 8 H px 156 0.386301 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.536775D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595044 8 H px 153 -0.594725 8 H pz + 44 0.586403 3 H px 46 -0.586246 3 H pz + 127 -0.329818 7 Li s 69 0.323695 5 Li s + 154 -0.288678 8 H px 156 0.288478 8 H pz + 47 -0.285204 3 H px 49 0.285174 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559713D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.916392 6 Li s 45 0.838246 3 H py + 152 0.832899 8 H py 33 0.619273 2 H s + 53 0.620217 4 H s 94 -0.440006 6 Li s + 48 -0.417839 3 H py 155 -0.415714 8 H py + 102 0.363123 6 Li s 123 -0.314164 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.718648D+00 + MO Center= 1.1D-01, -1.4D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.857423 2 H s 52 -0.857079 4 H s + 35 -0.849471 2 H py 55 0.847312 4 H py + 38 0.553545 2 H py 58 -0.552096 4 H py + 97 -0.300081 6 Li pz 95 0.295572 6 Li px + 68 0.284757 5 Li pz 124 -0.283480 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744351D+00 + MO Center= 1.2D-01, -1.4D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.858545 2 H py 55 -0.858300 4 H py + 32 0.800851 2 H s 52 0.796872 4 H s + 38 0.576070 2 H py 58 0.575849 4 H py + 33 0.418296 2 H s 53 0.416965 4 H s + 95 0.409560 6 Li px 94 -0.405994 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825206D+00 + MO Center= 9.9D-02, -1.3D+00, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.498476 1 Li s 54 -0.862738 4 H px + 36 -0.836677 2 H pz 14 -0.711904 1 Li s + 57 0.651608 4 H px 52 -0.646312 4 H s + 39 0.631928 2 H pz 32 -0.617972 2 H s + 10 -0.613576 1 Li s 7 0.565723 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.837884D+00 + MO Center= 8.5D-02, -1.3D+00, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.006560 2 H s 52 -0.993370 4 H s + 36 0.904086 2 H pz 54 -0.883538 4 H px + 9 -0.837864 1 Li pz 7 0.810550 1 Li px + 39 -0.693722 2 H pz 57 0.677859 4 H px + 13 0.424016 1 Li pz 11 -0.410149 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.839177D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.642356 3 H px 46 -0.641338 3 H pz + 151 -0.634388 8 H px 153 0.633437 8 H pz + 47 -0.466672 3 H px 49 0.465913 3 H pz + 154 0.461834 8 H px 156 -0.461154 8 H pz + 131 0.130125 7 Li s 9 0.127020 1 Li pz + + Vector 149 Occ=0.000000D+00 E= 3.843925D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.901157 8 H py 45 0.895394 3 H py + 155 0.660117 8 H py 48 -0.656013 3 H py + 98 0.533427 6 Li s 6 -0.361484 1 Li s + 10 -0.290568 1 Li s 14 0.245596 1 Li s + 102 -0.199271 6 Li s 33 -0.151153 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.976538D+00 + MO Center= 2.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.421405 6 Li s 65 -0.964179 5 Li s + 123 -0.916230 7 Li s 56 0.847236 4 H pz + 34 0.803187 2 H px 59 -0.757813 4 H pz + 37 -0.718106 2 H px 115 -0.686441 6 Li dyy + 14 0.584474 1 Li s 112 -0.508270 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.981972D+00 + MO Center= 4.0D-02, -1.4D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.193428 7 Li s 65 1.143069 5 Li s + 34 0.914208 2 H px 56 -0.874757 4 H pz + 37 -0.821292 2 H px 59 0.785549 4 H pz + 73 -0.406616 5 Li s 131 0.402084 7 Li s + 144 0.308174 7 Li dyy 86 -0.295229 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305441D+00 + MO Center= -2.4D-01, -9.2D-01, -2.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.832659 5 Li s 123 2.832054 7 Li s + 94 2.770283 6 Li s 6 -1.720772 1 Li s + 60 -0.878587 5 Li s 118 -0.878638 7 Li s + 89 -0.857005 6 Li s 83 -0.714551 5 Li dxx + 86 -0.713947 5 Li dyy 144 -0.714766 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338306D+00 + MO Center= -6.8D-01, -5.1D-01, -6.9D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.359248 5 Li s 123 -3.354608 7 Li s + 73 1.187054 5 Li s 131 -1.183622 7 Li s + 60 -1.139736 5 Li s 118 1.137314 7 Li s + 61 0.890637 5 Li s 119 -0.888372 7 Li s + 86 -0.870530 5 Li dyy 144 0.869720 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384850D+00 + MO Center= -2.4D-01, -1.1D+00, -2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.387067 1 Li s 94 -1.806587 6 Li s + 65 1.788286 5 Li s 123 1.792629 7 Li s + 102 -1.052100 6 Li s 14 1.016496 1 Li s + 89 0.885274 6 Li s 1 -0.855405 1 Li s + 90 -0.803671 6 Li s 60 -0.724185 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.415809D+00 + MO Center= -1.8D-01, -1.5D+00, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.637050 1 Li s 94 2.573203 6 Li s + 1 -1.224749 1 Li s 14 1.147157 1 Li s + 89 -0.996354 6 Li s 2 0.957493 1 Li s + 27 -0.945377 1 Li dyy 24 -0.937857 1 Li dxx + 29 -0.937175 1 Li dzz 18 -0.832833 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.032756D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.670591 3 H s 148 -1.670796 8 H s + 102 -1.183657 6 Li s 47 0.945206 3 H px + 49 0.945199 3 H pz 154 0.945441 8 H px + 156 0.945430 8 H pz 44 -0.827778 3 H px + 46 -0.827767 3 H pz 151 -0.828202 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781580D+00 + MO Center= -2.8D+00, -4.9D-01, 1.4D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586866 7 Li s 119 0.437444 7 Li s + 123 0.074910 7 Li s 131 -0.045299 7 Li s + 73 0.036030 5 Li s 141 -0.034303 7 Li dxx + 146 -0.033514 7 Li dzz 144 -0.032108 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781396D+00 + MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586863 5 Li s 61 0.437446 5 Li s + 65 0.074786 5 Li s 73 -0.045483 5 Li s + 131 0.036305 7 Li s 88 -0.034349 5 Li dzz + 83 -0.033431 5 Li dxx 86 -0.032114 5 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.772228D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587257 6 Li s 90 0.435412 6 Li s + 94 0.083836 6 Li s 112 -0.040619 6 Li dxx + 117 -0.040547 6 Li dzz 115 -0.035622 6 Li dyy + 102 -0.030754 6 Li s 73 0.025216 5 Li s + 131 0.025209 7 Li s + + Vector 4 Occ=1.000000D+00 E=-1.750563D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587215 1 Li s 2 0.433618 1 Li s + 6 0.097559 1 Li s 14 -0.062652 1 Li s + 24 -0.046447 1 Li dxx 29 -0.046527 1 Li dzz + 27 -0.041120 1 Li dyy 10 0.039130 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.508153D-01 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246712 3 H s 148 0.246253 8 H s + 42 0.189115 3 H s 149 0.188999 8 H s + 40 0.182324 3 H s 147 0.182275 8 H s + 14 -0.088942 1 Li s 131 0.034488 7 Li s + 73 0.034083 5 Li s 98 0.033842 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.877290D-01 + MO Center= 6.7D-02, -1.3D+00, 6.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.296240 2 H s 52 0.294224 4 H s + 94 0.184783 6 Li s 6 0.179789 1 Li s + 31 0.168727 2 H s 51 0.167774 4 H s + 30 0.115410 2 H s 50 0.114790 4 H s + 98 0.113623 6 Li s 65 0.111923 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.597062D-01 + MO Center= 7.8D-02, -1.3D+00, 5.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.326888 2 H s 52 -0.327978 4 H s + 31 0.188171 2 H s 51 -0.188995 4 H s + 65 -0.156628 5 Li s 123 0.155738 7 Li s + 30 0.124462 2 H s 50 -0.125036 4 H s + 61 0.060094 5 Li s 119 -0.059661 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.593359D-01 + MO Center= -1.1D+00, -1.3D-01, -9.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.427859 7 Li s 127 0.423030 7 Li s + 65 0.420197 5 Li s 69 0.416565 5 Li s + 102 -0.268363 6 Li s 14 0.233214 1 Li s + 98 -0.186952 6 Li s 124 -0.175863 7 Li px + 68 -0.172763 5 Li pz 33 -0.154512 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.556115D-01 + MO Center= -8.9D-01, -5.1D-02, -9.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.539202 5 Li s 131 -0.539444 7 Li s + 65 0.427416 5 Li s 123 -0.420785 7 Li s + 69 0.404323 5 Li s 127 -0.397356 7 Li s + 53 -0.210550 4 H s 33 0.207983 2 H s + 68 -0.200556 5 Li pz 124 0.197085 7 Li px + + Vector 10 Occ=0.000000D+00 E=-1.453623D-01 + MO Center= 1.9D+00, -1.5D+00, 1.8D+00, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.713541 6 Li s 102 0.385666 6 Li s + 94 0.297112 6 Li s 6 -0.167910 1 Li s + 10 -0.164476 1 Li s 33 -0.160620 2 H s + 53 -0.160218 4 H s 14 -0.153869 1 Li s + 95 0.152872 6 Li px 97 0.150623 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.285595D-01 + MO Center= -7.5D-01, -2.3D+00, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.214522 1 Li s 10 0.676529 1 Li s + 102 -0.400448 6 Li s 73 -0.364887 5 Li s + 131 -0.361865 7 Li s 33 -0.303960 2 H s + 53 -0.305339 4 H s 98 0.221017 6 Li s + 6 0.202562 1 Li s 100 -0.150797 6 Li py + + Vector 12 Occ=0.000000D+00 E=-1.165406D-01 + MO Center= -5.2D-01, -7.1D-01, -5.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.235960 5 Li px 130 0.235924 7 Li pz + 100 -0.210144 6 Li py 129 -0.173437 7 Li py + 71 -0.172129 5 Li py 14 0.168231 1 Li s + 6 -0.163946 1 Li s 99 -0.158744 6 Li px + 101 -0.156612 6 Li pz 126 0.142169 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.075279D-01 + MO Center= -1.0D-01, -5.5D-01, -1.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.495593 5 Li s 131 -1.498226 7 Li s + 33 0.608784 2 H s 53 -0.608589 4 H s + 17 0.557462 1 Li pz 15 -0.548204 1 Li px + 101 -0.337530 6 Li pz 99 0.331247 6 Li px + 128 -0.277503 7 Li px 72 0.274158 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.005531D-01 + MO Center= -2.6D-01, -1.3D+00, -2.6D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.448616 5 Li py 129 -0.450126 7 Li py + 33 -0.313517 2 H s 53 0.314823 4 H s + 101 0.298287 6 Li pz 99 -0.295707 6 Li px + 73 -0.212590 5 Li s 70 -0.210695 5 Li px + 130 0.209550 7 Li pz 131 0.208190 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.587451D-02 + MO Center= 6.2D-01, -5.2D-01, 6.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.239793 6 Li s 14 -1.688817 1 Li s + 43 -0.812072 3 H s 100 0.761289 6 Li py + 150 0.719893 8 H s 103 -0.363507 6 Li px + 105 -0.355523 6 Li pz 104 0.334011 6 Li py + 15 -0.291018 1 Li px 12 -0.285755 1 Li py + + Vector 16 Occ=0.000000D+00 E=-8.761810D-02 + MO Center= -1.1D-01, -5.3D-01, -1.1D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.603764 6 Li s 14 -1.181394 1 Li s + 33 -0.737736 2 H s 53 -0.738922 4 H s + 12 -0.517928 1 Li py 72 0.487670 5 Li pz + 128 0.486242 7 Li px 69 0.442825 5 Li s + 127 0.437441 7 Li s 103 -0.393809 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.478847D-02 + MO Center= 4.8D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.304542 7 Li s 73 1.297264 5 Li s + 33 1.174537 2 H s 53 -1.177301 4 H s + 101 -0.863799 6 Li pz 99 0.849434 6 Li px + 130 0.482652 7 Li pz 70 -0.479417 5 Li px + 134 0.389209 7 Li pz 74 -0.383188 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.358251D-02 + MO Center= 2.8D-01, -7.5D-01, 2.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.430735 6 Li s 73 -2.115701 5 Li s + 131 -2.105554 7 Li s 150 1.156840 8 H s + 43 -1.020082 3 H s 69 -0.837659 5 Li s + 127 -0.841068 7 Li s 10 0.739457 1 Li s + 104 0.677302 6 Li py 98 0.597842 6 Li s + + Vector 19 Occ=0.000000D+00 E=-6.813432D-02 + MO Center= 1.2D+00, 1.1D+00, 1.1D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.686701 1 Li s 102 -5.857507 6 Li s + 73 -2.466062 5 Li s 131 -2.465583 7 Li s + 10 0.925217 1 Li s 103 0.876917 6 Li px + 105 0.868448 6 Li pz 150 -0.841770 8 H s + 15 0.725911 1 Li px 17 0.709677 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.526578D-02 + MO Center= -2.8D-01, 1.2D+00, -3.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.581389 6 Li s 73 -5.067537 5 Li s + 131 -5.036337 7 Li s 43 -1.684461 3 H s + 98 1.546601 6 Li s 14 1.307250 1 Li s + 150 1.290307 8 H s 103 -1.183895 6 Li px + 105 -1.185220 6 Li pz 76 -1.064866 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.341771D-02 + MO Center= -6.2D-01, -3.0D+00, -6.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.092564 1 Li s 102 -2.386944 6 Li s + 33 -1.309194 2 H s 53 -1.305629 4 H s + 10 -1.214686 1 Li s 15 1.220346 1 Li px + 17 1.194017 1 Li pz 131 -0.894080 7 Li s + 98 0.882193 6 Li s 73 -0.863693 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.006726D-02 + MO Center= 4.4D-01, 9.8D-02, 4.8D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.465021 7 Li s 73 3.329328 5 Li s + 103 -1.388461 6 Li px 105 1.374222 6 Li pz + 132 -1.324123 7 Li px 76 1.292716 5 Li pz + 101 1.033897 6 Li pz 99 -1.027083 6 Li px + 128 -0.769688 7 Li px 72 0.755715 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.271964D-02 + MO Center= -1.1D+00, -3.4D-01, -1.1D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.146778 1 Li s 73 -2.356517 5 Li s + 131 -2.340632 7 Li s 102 1.270254 6 Li s + 10 1.200608 1 Li s 98 1.077620 6 Li s + 74 1.007025 5 Li px 134 1.011574 7 Li pz + 16 0.719862 1 Li py 76 -0.702752 5 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.181052D-02 + MO Center= 2.5D+00, -1.1D+00, 2.5D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.826947 1 Li s 102 -12.584205 6 Li s + 10 3.281756 1 Li s 98 -3.003197 6 Li s + 103 2.802569 6 Li px 105 2.757209 6 Li pz + 15 2.042534 1 Li px 17 2.001002 1 Li pz + 150 -1.514319 8 H s 43 1.425590 3 H s + + Vector 25 Occ=0.000000D+00 E=-5.001619D-02 + MO Center= -1.7D+00, 5.7D-01, -1.7D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.938457 5 Li pz 132 -0.938541 7 Li px + 72 0.798602 5 Li pz 128 -0.798761 7 Li px + 69 0.793778 5 Li s 127 -0.791711 7 Li s + 53 -0.622468 4 H s 33 0.605202 2 H s + 131 -0.538402 7 Li s 73 0.524564 5 Li s + + Vector 26 Occ=0.000000D+00 E=-4.664848D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.445756 1 Li s 102 -7.302845 6 Li s + 10 3.012666 1 Li s 73 -2.121785 5 Li s + 131 -2.104002 7 Li s 15 1.808299 1 Li px + 17 1.775852 1 Li pz 16 1.268355 1 Li py + 11 0.971147 1 Li px 13 0.960340 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.517703D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.351984 7 Li s 73 -2.338288 5 Li s + 17 -2.235921 1 Li pz 15 2.208978 1 Li px + 105 0.924069 6 Li pz 103 -0.892484 6 Li px + 75 -0.385731 5 Li py 133 0.386890 7 Li py + 134 -0.286329 7 Li pz 69 0.281494 5 Li s + + Vector 28 Occ=0.000000D+00 E=-4.185438D-02 + MO Center= 6.4D-01, -1.6D+00, 6.0D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.510044 1 Li pz 15 2.423355 1 Li px + 103 -1.532647 6 Li px 105 1.489600 6 Li pz + 133 -1.074433 7 Li py 75 1.058683 5 Li py + 132 -1.044917 7 Li px 76 1.027010 5 Li pz + 73 -0.441653 5 Li s 127 0.400407 7 Li s + + Vector 29 Occ=0.000000D+00 E=-3.822355D-02 + MO Center= 1.3D-01, -1.3D+00, 1.1D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.055954 1 Li s 131 -8.941854 7 Li s + 73 -8.887725 5 Li s 16 4.237455 1 Li py + 102 -2.732660 6 Li s 104 1.703912 6 Li py + 17 1.660830 1 Li pz 15 1.612617 1 Li px + 76 -1.579991 5 Li pz 132 -1.544312 7 Li px + + Vector 30 Occ=0.000000D+00 E=-3.731670D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.168514 1 Li s 73 -10.185577 5 Li s + 131 -10.114055 7 Li s 102 8.515362 6 Li s + 16 3.709121 1 Li py 76 -2.422236 5 Li pz + 132 -2.402911 7 Li px 103 -1.415021 6 Li px + 105 -1.394880 6 Li pz 98 1.291508 6 Li s + + Vector 31 Occ=0.000000D+00 E=-3.054546D-02 + MO Center= 7.3D-02, -1.3D+00, 8.6D-02, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.847450 1 Li s 73 -16.540643 5 Li s + 131 -16.222047 7 Li s 76 -4.629449 5 Li pz + 132 -4.581622 7 Li px 15 4.178428 1 Li px + 17 3.984375 1 Li pz 104 2.765595 6 Li py + 10 2.518464 1 Li s 98 -1.770627 6 Li s + + Vector 32 Occ=0.000000D+00 E=-2.925835D-02 + MO Center= -3.9D-01, -2.4D+00, -4.0D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 46.152400 5 Li s 131 -46.274691 7 Li s + 17 18.520542 1 Li pz 15 -18.249229 1 Li px + 134 6.708377 7 Li pz 74 -6.604442 5 Li px + 75 -5.477984 5 Li py 133 5.445757 7 Li py + 76 5.044652 5 Li pz 132 -5.014021 7 Li px + + Vector 33 Occ=0.000000D+00 E=-2.679477D-02 + MO Center= -1.0D+00, -1.0D+00, -9.8D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.776836 1 Li s 73 -23.790920 5 Li s + 131 -23.863224 7 Li s 134 5.508522 7 Li pz + 74 5.441299 5 Li px 16 4.869783 1 Li py + 102 -3.187522 6 Li s 76 -3.022717 5 Li pz + 132 -2.958797 7 Li px 75 2.126560 5 Li py + + Vector 34 Occ=0.000000D+00 E=-2.572728D-02 + MO Center= 3.0D-01, -6.9D-01, 3.2D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.040871 5 Li s 131 -5.955088 7 Li s + 15 -4.674171 1 Li px 17 4.691521 1 Li pz + 105 -4.014007 6 Li pz 103 3.898948 6 Li px + 74 -3.793094 5 Li px 134 3.788428 7 Li pz + 69 1.081466 5 Li s 127 -1.048071 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.336401D-02 + MO Center= 3.9D-01, -7.8D-01, 4.2D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -41.507125 6 Li s 14 40.083082 1 Li s + 103 7.638999 6 Li px 105 7.423696 6 Li pz + 15 6.911658 1 Li px 17 6.913058 1 Li pz + 10 3.313862 1 Li s 69 -2.080187 5 Li s + 127 -2.080319 7 Li s 150 1.569336 8 H s + + Vector 36 Occ=0.000000D+00 E=-2.225731D-02 + MO Center= -1.6D+00, 9.4D-02, -1.6D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.458952 5 Li s 131 -17.138921 7 Li s + 76 5.120922 5 Li pz 132 -5.036048 7 Li px + 105 2.933383 6 Li pz 103 -2.735934 6 Li px + 33 -2.636732 2 H s 53 2.609433 4 H s + 17 2.497317 1 Li pz 15 -2.352019 1 Li px + + Vector 37 Occ=0.000000D+00 E=-2.187170D-02 + MO Center= 5.1D-01, -8.2D-01, 5.3D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.349950 6 Li s 14 -13.720623 1 Li s + 10 7.556911 1 Li s 73 -5.545210 5 Li s + 131 -5.103250 7 Li s 103 -4.654871 6 Li px + 105 -4.634746 6 Li pz 69 -3.566880 5 Li s + 127 -3.579038 7 Li s 17 -2.936028 1 Li pz + + Vector 38 Occ=0.000000D+00 E=-1.844484D-02 + MO Center= -4.7D-01, -9.3D-01, -5.1D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.771876 1 Li s 102 -15.590809 6 Li s + 131 -8.787535 7 Li s 73 -8.255803 5 Li s + 98 -7.414041 6 Li s 17 4.318991 1 Li pz + 15 4.207964 1 Li px 33 3.898820 2 H s + 53 3.902865 4 H s 16 3.649024 1 Li py + + Vector 39 Occ=0.000000D+00 E=-1.481997D-02 + MO Center= -5.0D-01, 8.1D-01, -2.7D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.455561 5 Li s 131 -20.896529 7 Li s + 15 -10.198015 1 Li px 17 10.195831 1 Li pz + 127 6.008526 7 Li s 69 -5.727608 5 Li s + 102 -4.783131 6 Li s 11 4.747764 1 Li px + 74 -4.288654 5 Li px 134 4.296621 7 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.466620D-02 + MO Center= -1.0D+00, -5.1D-02, -1.2D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.012938 6 Li s 131 -12.464613 7 Li s + 10 -7.467607 1 Li s 14 -5.315723 1 Li s + 98 4.737232 6 Li s 13 -3.810744 1 Li pz + 105 -3.227610 6 Li pz 103 -3.164701 6 Li px + 132 -2.823854 7 Li px 17 2.805359 1 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.179454D-02 + MO Center= 7.8D-02, 1.4D+00, 9.1D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.979473 1 Li s 73 -20.069340 5 Li s + 131 -19.919591 7 Li s 16 6.286535 1 Li py + 134 4.543580 7 Li pz 74 4.518770 5 Li px + 76 -3.350280 5 Li pz 98 -3.270420 6 Li s + 132 -3.276490 7 Li px 102 1.800853 6 Li s + + Vector 42 Occ=0.000000D+00 E= 3.040855D-04 + MO Center= 1.7D-01, -1.6D+00, 1.5D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.385746 6 Li s 69 -4.861290 5 Li s + 127 -4.845205 7 Li s 98 -4.817887 6 Li s + 10 4.079168 1 Li s 73 -4.023148 5 Li s + 131 -3.841353 7 Li s 14 -3.695939 1 Li s + 33 3.040442 2 H s 53 3.023531 4 H s + + Vector 43 Occ=0.000000D+00 E= 2.047746D-03 + MO Center= -2.4D-01, 1.3D-01, -2.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.252577 1 Li s 73 -7.514417 5 Li s + 131 -7.447878 7 Li s 76 -1.423706 5 Li pz + 132 -1.399763 7 Li px 134 1.385989 7 Li pz + 74 1.372219 5 Li px 69 1.017014 5 Li s + 127 1.013596 7 Li s 16 0.826234 1 Li py + + Vector 44 Occ=0.000000D+00 E= 5.548674D-03 + MO Center= -3.7D-01, -2.5D+00, -4.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.273338 5 Li s 131 -25.301574 7 Li s + 17 12.059385 1 Li pz 15 -11.835559 1 Li px + 33 -3.673272 2 H s 53 3.683226 4 H s + 134 3.500276 7 Li pz 74 -3.450617 5 Li px + 75 -3.041534 5 Li py 133 3.026690 7 Li py + + Vector 45 Occ=0.000000D+00 E= 7.891525D-03 + MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.458929 5 Li s 131 -10.349725 7 Li s + 33 -3.180094 2 H s 53 3.145384 4 H s + 17 2.706770 1 Li pz 15 -2.643293 1 Li px + 75 -1.787789 5 Li py 133 1.770689 7 Li py + 105 1.515818 6 Li pz 103 -1.438141 6 Li px + + Vector 46 Occ=0.000000D+00 E= 8.195567D-03 + MO Center= -6.9D-01, -3.6D-01, -6.7D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.143060 1 Li s 102 -10.299181 6 Li s + 73 -5.877262 5 Li s 131 -5.595022 7 Li s + 15 3.207732 1 Li px 17 3.028715 1 Li pz + 10 -2.357861 1 Li s 76 -1.818770 5 Li pz + 132 -1.783774 7 Li px 103 1.698604 6 Li px + + Vector 47 Occ=0.000000D+00 E= 1.606277D-02 + MO Center= -6.1D-01, -3.0D-01, -5.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.872390 5 Li s 131 -17.797750 7 Li s + 17 5.004050 1 Li pz 15 -4.942278 1 Li px + 33 -4.093354 2 H s 53 4.076277 4 H s + 76 2.925928 5 Li pz 132 -2.886107 7 Li px + 134 2.821695 7 Li pz 74 -2.788464 5 Li px + + Vector 48 Occ=0.000000D+00 E= 1.800865D-02 + MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.319874 6 Li s 131 -17.447835 7 Li s + 73 -17.272061 5 Li s 14 12.036608 1 Li s + 98 -8.250464 6 Li s 76 -4.112455 5 Li pz + 132 -4.120456 7 Li px 103 -3.514810 6 Li px + 105 -3.433977 6 Li pz 16 3.176279 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.379002D-02 + MO Center= -1.0D+00, -1.1D+00, -9.9D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.985237 1 Li s 102 -22.635931 6 Li s + 15 4.961791 1 Li px 17 4.927353 1 Li pz + 103 4.030122 6 Li px 105 3.963153 6 Li pz + 10 -3.936410 1 Li s 98 3.666811 6 Li s + 16 2.395561 1 Li py 131 -2.217082 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.860053D-02 + MO Center= -6.7D-01, -5.7D-01, -6.3D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.631582 7 Li s 73 11.462443 5 Li s + 17 5.874737 1 Li pz 15 -5.759400 1 Li px + 33 3.156885 2 H s 53 -3.122759 4 H s + 134 3.068915 7 Li pz 74 -3.018090 5 Li px + 128 -1.677677 7 Li px 72 1.612154 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.035890D-02 + MO Center= -6.4D-02, -1.2D+00, -3.9D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -34.815162 7 Li s 73 34.080924 5 Li s + 17 11.639017 1 Li pz 15 -11.345802 1 Li px + 76 4.920055 5 Li pz 132 -4.934403 7 Li px + 69 -4.692500 5 Li s 127 4.393481 7 Li s + 134 4.280381 7 Li pz 74 -4.034912 5 Li px + + Vector 52 Occ=0.000000D+00 E= 3.094035D-02 + MO Center= 1.2D-01, -5.1D-01, 6.3D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.976593 1 Li s 73 -8.782339 5 Li s + 98 6.023780 6 Li s 131 -4.748495 7 Li s + 102 -3.053585 6 Li s 127 -2.865472 7 Li s + 69 -2.411400 5 Li s 100 2.278866 6 Li py + 16 2.094049 1 Li py 99 -1.902789 6 Li px + + Vector 53 Occ=0.000000D+00 E= 3.338572D-02 + MO Center= -4.4D-01, -1.9D+00, -4.5D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 45.014971 1 Li s 73 -14.838077 5 Li s + 102 -14.862486 6 Li s 131 -14.736123 7 Li s + 33 5.010123 2 H s 53 5.017381 4 H s + 15 3.434486 1 Li px 17 3.357067 1 Li pz + 98 -3.197558 6 Li s 16 3.040657 1 Li py + + Vector 54 Occ=0.000000D+00 E= 4.782227D-02 + MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.540444 1 Li s 73 -13.886108 5 Li s + 131 -13.871793 7 Li s 10 -11.837763 1 Li s + 102 -6.850009 6 Li s 33 -4.896693 2 H s + 53 -4.885901 4 H s 69 4.796596 5 Li s + 127 4.792549 7 Li s 98 4.484594 6 Li s + + Vector 55 Occ=0.000000D+00 E= 5.819202D-02 + MO Center= -1.0D+00, -1.0D+00, -9.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.622415 1 Li s 131 -8.138599 7 Li s + 73 -8.046059 5 Li s 98 -5.675210 6 Li s + 10 -3.514853 1 Li s 102 3.175742 6 Li s + 16 3.144478 1 Li py 53 2.588111 4 H s + 33 2.539598 2 H s 12 -2.421368 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.585266D-02 + MO Center= 1.0D-01, -6.5D-01, 8.2D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.225655 5 Li s 131 -8.098485 7 Li s + 33 -4.934649 2 H s 53 4.945404 4 H s + 69 -4.411528 5 Li s 127 4.348545 7 Li s + 17 2.149050 1 Li pz 15 -2.133506 1 Li px + 76 1.813038 5 Li pz 132 -1.772271 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.451756D-02 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.669307 2 H s 53 7.642814 4 H s + 10 -6.789385 1 Li s 102 2.586757 6 Li s + 11 -2.203365 1 Li px 13 -2.145700 1 Li pz + 94 -1.359046 6 Li s 127 -1.271556 7 Li s + 69 -1.232129 5 Li s 12 -1.218179 1 Li py + + Vector 58 Occ=0.000000D+00 E= 8.125113D-02 + MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.004889 6 Li s 14 -12.060059 1 Li s + 150 -5.267435 8 H s 43 5.155523 3 H s + 73 -3.537435 5 Li s 131 -3.235562 7 Li s + 103 -3.064307 6 Li px 105 -3.026741 6 Li pz + 149 2.724396 8 H s 42 -2.695921 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.286056D-02 + MO Center= -6.3D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.885380 5 Li s 131 5.878848 7 Li s + 69 5.673671 5 Li s 127 -5.695026 7 Li s + 13 4.110600 1 Li pz 11 -3.995954 1 Li px + 15 3.026118 1 Li px 17 -3.018144 1 Li pz + 130 2.058025 7 Li pz 70 -2.018578 5 Li px + + Vector 60 Occ=0.000000D+00 E= 8.897348D-02 + MO Center= 5.0D-02, -8.7D-01, 1.5D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.236066 1 Li s 98 -6.216540 6 Li s + 131 -4.682809 7 Li s 73 -4.564288 5 Li s + 10 4.162011 1 Li s 53 3.974784 4 H s + 33 3.934434 2 H s 69 -3.170336 5 Li s + 127 -3.055923 7 Li s 99 1.766709 6 Li px + + Vector 61 Occ=0.000000D+00 E= 1.126144D-01 + MO Center= -6.1D-01, -6.7D-01, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.415273 2 H s 53 -2.388422 4 H s + 13 -0.956445 1 Li pz 11 0.927114 1 Li px + 52 0.913407 4 H s 32 -0.904950 2 H s + 83 0.559855 5 Li dxx 146 -0.555398 7 Li dzz + 131 -0.510142 7 Li s 73 0.465540 5 Li s + + Vector 62 Occ=0.000000D+00 E= 1.215702D-01 + MO Center= -1.5D-01, -1.1D+00, -1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.901987 1 Li s 53 -2.431427 4 H s + 33 -2.294720 2 H s 14 1.439100 1 Li s + 98 -1.443421 6 Li s 94 1.157123 6 Li s + 11 0.988214 1 Li px 131 -0.990401 7 Li s + 73 -0.899894 5 Li s 13 0.891169 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.245908D-01 + MO Center= -2.4D-01, -9.1D-01, -2.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.736513 2 H s 53 -3.612756 4 H s + 13 -1.965132 1 Li pz 11 1.896578 1 Li px + 73 1.487113 5 Li s 131 -1.470652 7 Li s + 69 -1.228942 5 Li s 127 1.205028 7 Li s + 17 1.104153 1 Li pz 15 -1.072602 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.373398D-01 + MO Center= -5.2D-01, -9.3D-01, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.072906 1 Li s 98 -2.490166 6 Li s + 33 2.246125 2 H s 53 2.243660 4 H s + 69 -2.068686 5 Li s 127 -2.068526 7 Li s + 14 1.158220 1 Li s 99 0.847938 6 Li px + 101 0.836399 6 Li pz 6 -0.826855 1 Li s + + Vector 65 Occ=0.000000D+00 E= 1.441264D-01 + MO Center= -6.4D-01, -7.7D-01, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.659128 5 Li s 131 3.626750 7 Li s + 33 3.378550 2 H s 53 -3.374990 4 H s + 17 -1.607084 1 Li pz 69 1.596933 5 Li s + 15 1.583119 1 Li px 127 -1.576119 7 Li s + 13 0.851275 1 Li pz 85 0.853908 5 Li dxz + + Vector 66 Occ=0.000000D+00 E= 1.567737D-01 + MO Center= -5.4D-01, -7.4D-01, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.414879 1 Li s 98 -3.794822 6 Li s + 33 3.205437 2 H s 53 3.182006 4 H s + 69 -1.853281 5 Li s 127 -1.851882 7 Li s + 102 1.246181 6 Li s 12 1.159368 1 Li py + 84 1.142695 5 Li dxy 145 1.138740 7 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.714482D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.059119 2 H s 53 -1.052636 4 H s + 142 0.981633 7 Li dxy 87 -0.975269 5 Li dyz + 32 0.941905 2 H s 52 -0.940212 4 H s + 116 -0.925081 6 Li dyz 113 0.909885 6 Li dxy + 73 -0.746733 5 Li s 131 0.724748 7 Li s + + Vector 68 Occ=0.000000D+00 E= 1.867809D-01 + MO Center= -2.3D-01, -7.1D-01, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.342089 6 Li s 14 -2.735957 1 Li s + 10 2.366765 1 Li s 98 -1.702282 6 Li s + 87 -1.005317 5 Li dyz 142 -1.003942 7 Li dxy + 73 -0.820794 5 Li s 131 -0.801993 7 Li s + 103 -0.762824 6 Li px 105 -0.753788 6 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.064435D-01 + MO Center= 5.9D-02, -1.3D+00, 5.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.211130 1 Li s 33 3.481287 2 H s + 53 3.440287 4 H s 10 3.140056 1 Li s + 69 -3.090920 5 Li s 127 -3.094553 7 Li s + 73 -1.830856 5 Li s 131 -1.787564 7 Li s + 98 -1.703704 6 Li s 114 1.535964 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.205630D-01 + MO Center= 2.3D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.323762 6 Li s 14 -4.680645 1 Li s + 131 3.043043 7 Li s 73 2.776742 5 Li s + 53 -2.202313 4 H s 33 -1.969001 2 H s + 69 -1.774465 5 Li s 127 -1.735068 7 Li s + 10 1.586200 1 Li s 101 -1.401199 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.208158D-01 + MO Center= -4.7D-01, -1.3D+00, -4.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.496583 5 Li s 131 3.274792 7 Li s + 33 3.208451 2 H s 53 -3.069738 4 H s + 15 1.968249 1 Li px 17 -1.959883 1 Li pz + 9 -1.270073 1 Li pz 7 1.245808 1 Li px + 84 -1.057813 5 Li dxy 145 1.055356 7 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.375373D-01 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.336101 6 Li s 33 -5.736170 2 H s + 53 -5.720805 4 H s 14 -3.910520 1 Li s + 6 1.698807 1 Li s 99 -1.509905 6 Li px + 101 -1.491485 6 Li pz 131 1.346583 7 Li s + 73 1.294232 5 Li s 94 1.164192 6 Li s + + Vector 73 Occ=0.000000D+00 E= 2.446462D-01 + MO Center= -2.4D-02, -1.2D+00, -1.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.440279 2 H s 53 -3.417500 4 H s + 73 -2.824139 5 Li s 131 2.803461 7 Li s + 69 2.716912 5 Li s 127 -2.717978 7 Li s + 32 2.078368 2 H s 52 -2.061034 4 H s + 65 1.132219 5 Li s 123 -1.137096 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.601034D-01 + MO Center= -9.6D-01, -1.2D+00, -9.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.364815 4 H s 24 1.344384 1 Li dxx + 29 -1.351032 1 Li dzz 32 1.279340 2 H s + 127 0.803520 7 Li s 69 -0.758307 5 Li s + 146 -0.602632 7 Li dzz 83 0.595038 5 Li dxx + 128 0.553573 7 Li px 72 -0.546965 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.730733D-01 + MO Center= 1.5D-01, -1.0D+00, 1.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.061963 2 H s 53 5.061557 4 H s + 14 4.566174 1 Li s 94 -4.325811 6 Li s + 32 4.201312 2 H s 52 4.160982 4 H s + 131 -3.363663 7 Li s 73 -3.343659 5 Li s + 102 3.128737 6 Li s 65 -2.948733 5 Li s + + Vector 76 Occ=0.000000D+00 E= 2.745619D-01 + MO Center= -6.1D-01, -9.3D-01, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.046653 1 Li s 102 -4.263214 6 Li s + 131 -2.829250 7 Li s 73 -2.807948 5 Li s + 32 1.414039 2 H s 52 1.418149 4 H s + 98 1.234495 6 Li s 25 1.160567 1 Li dxy + 28 1.154454 1 Li dyz 33 -1.159982 2 H s + + Vector 77 Occ=0.000000D+00 E= 2.968062D-01 + MO Center= -3.1D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.772647 5 Li s 131 -9.726855 7 Li s + 33 -5.342990 2 H s 53 5.352684 4 H s + 32 -4.805762 2 H s 52 4.811596 4 H s + 65 -3.236407 5 Li s 123 3.202000 7 Li s + 68 -3.181266 5 Li pz 124 3.140111 7 Li px + + Vector 78 Occ=0.000000D+00 E= 3.035691D-01 + MO Center= -8.8D-02, -1.0D+00, -9.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.758204 1 Li s 102 -8.463244 6 Li s + 10 -6.812673 1 Li s 6 -3.707326 1 Li s + 7 -3.268346 1 Li px 94 3.266635 6 Li s + 9 -3.218391 1 Li pz 73 -3.105791 5 Li s + 131 -3.082421 7 Li s 98 2.870449 6 Li s + + Vector 79 Occ=0.000000D+00 E= 3.280658D-01 + MO Center= -2.1D-01, -5.8D-01, -1.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.988887 6 Li s 131 -3.485159 7 Li s + 73 -3.342630 5 Li s 94 -3.034763 6 Li s + 26 2.669522 1 Li dxz 123 2.542059 7 Li s + 65 2.509596 5 Li s 98 -2.494064 6 Li s + 14 -2.302546 1 Li s 95 2.296725 6 Li px + + Vector 80 Occ=0.000000D+00 E= 3.498451D-01 + MO Center= -4.2D-01, -5.8D-01, -6.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.857082 5 Li s 131 -9.442223 7 Li s + 17 3.544301 1 Li pz 15 -3.507492 1 Li px + 33 3.088872 2 H s 32 2.771677 2 H s + 53 -2.701001 4 H s 7 2.598191 1 Li px + 9 -2.345192 1 Li pz 52 -2.354888 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.501091D-01 + MO Center= -5.2D-02, 1.8D+00, 1.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.125820 1 Li s 131 -5.774131 7 Li s + 6 -2.317447 1 Li s 73 -2.144628 5 Li s + 102 -1.778439 6 Li s 127 1.779035 7 Li s + 10 -1.671878 1 Li s 53 -1.661795 4 H s + 52 -1.588080 4 H s 123 1.542297 7 Li s + + Vector 82 Occ=0.000000D+00 E= 3.587416D-01 + MO Center= -8.8D-01, -8.1D-01, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.094250 5 Li s 131 -4.283614 7 Li s + 33 2.455006 2 H s 53 -2.042117 4 H s + 15 -1.334410 1 Li px 32 1.339867 2 H s + 17 1.187193 1 Li pz 52 -1.178254 4 H s + 127 -1.169711 7 Li s 97 -1.105503 6 Li pz + + Vector 83 Occ=0.000000D+00 E= 3.593068D-01 + MO Center= 2.1D-01, -4.1D-01, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.802380 1 Li s 10 -3.388785 1 Li s + 131 -3.079381 7 Li s 6 -2.251530 1 Li s + 73 -1.496527 5 Li s 53 -1.460872 4 H s + 69 1.278968 5 Li s 27 1.146295 1 Li dyy + 26 1.027192 1 Li dxz 127 0.890033 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.627645D-01 + MO Center= -7.3D-01, -3.4D-01, -7.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.947064 5 Li px 126 -0.935343 7 Li pz + 9 -0.905842 1 Li pz 7 0.897789 1 Li px + 125 0.881873 7 Li py 67 -0.864075 5 Li py + 63 0.778565 5 Li py 121 -0.779812 7 Li py + 71 0.668258 5 Li py 129 -0.666724 7 Li py + + Vector 85 Occ=0.000000D+00 E= 3.694179D-01 + MO Center= -5.0D-01, -4.8D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.838580 1 Li s 102 -4.240162 6 Li s + 73 -4.212713 5 Li s 131 -4.206238 7 Li s + 33 -1.633830 2 H s 53 -1.635262 4 H s + 6 -1.196567 1 Li s 16 1.193277 1 Li py + 15 1.076851 1 Li px 17 1.063052 1 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.763256D-01 + MO Center= -4.1D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.952674 2 H s 53 2.952200 4 H s + 14 2.931536 1 Li s 98 -2.657125 6 Li s + 10 2.029749 1 Li s 6 1.507914 1 Li s + 32 1.307080 2 H s 52 1.304429 4 H s + 67 1.125200 5 Li py 69 -1.121539 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.833587D-01 + MO Center= 2.5D-01, -1.0D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.797015 2 H s 53 -1.755446 4 H s + 13 -0.654509 1 Li pz 9 0.644367 1 Li pz + 11 0.633015 1 Li px 7 -0.616647 1 Li px + 101 -0.619344 6 Li pz 99 0.610779 6 Li px + 31 0.595730 2 H s 51 -0.594196 4 H s + + Vector 88 Occ=0.000000D+00 E= 3.880261D-01 + MO Center= -3.9D-01, -1.0D+00, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.830101 1 Li s 73 -3.651887 5 Li s + 131 -3.629431 7 Li s 94 -2.647834 6 Li s + 102 1.927098 6 Li s 98 -1.795319 6 Li s + 115 1.738845 6 Li dyy 112 1.652917 6 Li dxx + 117 1.657363 6 Li dzz 7 -1.201204 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.955156D-01 + MO Center= 5.9D-01, -9.2D-01, 5.6D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.714104 1 Li s 102 -2.737305 6 Li s + 96 1.472853 6 Li py 92 -1.063034 6 Li py + 100 -0.998939 6 Li py 94 -0.987758 6 Li s + 65 -0.966531 5 Li s 123 -0.955860 7 Li s + 33 0.767124 2 H s 53 0.745524 4 H s + + Vector 90 Occ=0.000000D+00 E= 4.035192D-01 + MO Center= -5.7D-01, -9.6D-01, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.681465 1 Li pz 7 2.642798 1 Li px + 126 -2.089749 7 Li pz 66 2.066511 5 Li px + 146 1.949734 7 Li dzz 83 -1.928084 5 Li dxx + 33 -1.780187 2 H s 53 1.785116 4 H s + 73 -1.728200 5 Li s 131 1.733249 7 Li s + + Vector 91 Occ=0.000000D+00 E= 4.167556D-01 + MO Center= -7.0D-01, -1.5D+00, -7.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.522043 1 Li s 73 -3.151497 5 Li s + 131 -3.143114 7 Li s 26 -2.520756 1 Li dxz + 6 -1.511784 1 Li s 95 -1.173938 6 Li px + 97 -1.138387 6 Li pz 114 1.134584 6 Li dxz + 8 -1.045503 1 Li py 7 -1.006609 1 Li px + + Vector 92 Occ=0.000000D+00 E= 4.215512D-01 + MO Center= -3.7D-01, -1.6D+00, -3.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.681186 1 Li dxz 7 2.964643 1 Li px + 9 2.894561 1 Li pz 95 2.781038 6 Li px + 97 2.731985 6 Li pz 114 -2.528425 6 Li dxz + 112 -2.160339 6 Li dxx 117 -2.118857 6 Li dzz + 8 -1.279477 1 Li py 6 1.134429 1 Li s + + Vector 93 Occ=0.000000D+00 E= 4.480508D-01 + MO Center= -3.2D-01, -1.2D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.123687 2 H s 52 4.739587 4 H s + 33 3.112486 2 H s 53 3.060466 4 H s + 14 -3.029928 1 Li s 68 -2.855456 5 Li pz + 124 -2.708206 7 Li px 26 -2.291223 1 Li dxz + 88 -2.260809 5 Li dzz 98 -2.236599 6 Li s + + Vector 94 Occ=0.000000D+00 E= 4.519169D-01 + MO Center= -1.2D-01, -1.1D+00, -9.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.674488 4 H s 9 4.218188 1 Li pz + 32 -4.193301 2 H s 7 -4.168327 1 Li px + 97 2.586588 6 Li pz 95 -2.359258 6 Li px + 69 -2.264774 5 Li s 127 2.234584 7 Li s + 13 -2.008830 1 Li pz 11 1.997630 1 Li px + + Vector 95 Occ=0.000000D+00 E= 4.677729D-01 + MO Center= -3.7D-01, -2.9D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.854070 1 Li dxx 29 3.873219 1 Li dzz + 6 -2.662650 1 Li s 9 2.407508 1 Li pz + 7 2.394205 1 Li px 32 -2.272837 2 H s + 52 -2.244637 4 H s 27 2.104322 1 Li dyy + 10 -2.068425 1 Li s 114 -1.740229 6 Li dxz + + Vector 96 Occ=0.000000D+00 E= 4.683064D-01 + MO Center= 4.8D-01, 3.3D+00, 4.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.084982 1 Li px 9 -1.070411 1 Li pz + 127 1.065426 7 Li s 69 -1.036884 5 Li s + 52 -0.957486 4 H s 32 0.902654 2 H s + 131 -0.873350 7 Li s 73 0.864330 5 Li s + 95 0.604574 6 Li px 97 -0.602617 6 Li pz + + Vector 97 Occ=0.000000D+00 E= 4.896541D-01 + MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.341781 2 H s 52 -4.298056 4 H s + 124 -1.963547 7 Li px 68 1.945690 5 Li pz + 131 1.814458 7 Li s 73 -1.799358 5 Li s + 141 -1.768984 7 Li dxx 88 1.751452 5 Li dzz + 123 1.203795 7 Li s 65 -1.197562 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.077618D-01 + MO Center= 3.2D-01, 2.0D+00, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.298199 6 Li s 33 -2.572741 2 H s + 53 -2.568851 4 H s 102 -2.470054 6 Li s + 32 1.971973 2 H s 52 1.960665 4 H s + 29 -1.910897 1 Li dzz 24 -1.893936 1 Li dxx + 73 1.584497 5 Li s 131 1.539763 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.214289D-01 + MO Center= 2.2D-01, 1.6D+00, 2.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.653992 6 Li s 14 5.193434 1 Li s + 42 2.812285 3 H s 149 -2.527667 8 H s + 43 -2.408894 3 H s 150 2.289748 8 H s + 95 1.763520 6 Li px 97 1.735153 6 Li pz + 26 1.686049 1 Li dxz 65 -1.678915 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.412066D-01 + MO Center= 2.7D-01, 1.3D+00, 2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.856120 6 Li s 14 -4.096252 1 Li s + 149 2.846954 8 H s 42 -2.664475 3 H s + 150 -2.583160 8 H s 95 2.509311 6 Li px + 97 2.476594 6 Li pz 43 2.409066 3 H s + 26 2.300953 1 Li dxz 112 -1.870639 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.699634D-01 + MO Center= -4.1D-01, -1.4D+00, -4.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.139323 2 H s 52 -3.089988 4 H s + 9 2.518274 1 Li pz 7 -2.462052 1 Li px + 33 -2.162675 2 H s 53 2.141320 4 H s + 123 -2.073645 7 Li s 65 2.063284 5 Li s + 73 1.849904 5 Li s 131 -1.835637 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.769948D-01 + MO Center= 1.4D-02, -1.4D+00, -8.4D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.956892 6 Li s 53 3.283124 4 H s + 33 3.261346 2 H s 98 -3.115380 6 Li s + 6 3.029239 1 Li s 52 -2.948293 4 H s + 32 -2.911927 2 H s 102 2.629805 6 Li s + 14 2.604241 1 Li s 131 -2.451866 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.066488D-01 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.077381 2 H s 52 -3.088793 4 H s + 73 1.555202 5 Li s 131 -1.551560 7 Li s + 69 -1.291726 5 Li s 127 1.292016 7 Li s + 65 1.188286 5 Li s 123 -1.185487 7 Li s + 97 -0.907953 6 Li pz 95 0.881938 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.250597D-01 + MO Center= 1.0D-01, -1.2D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.746651 6 Li s 32 -2.257363 2 H s + 52 -2.229439 4 H s 14 1.632644 1 Li s + 123 1.312436 7 Li s 65 1.284933 5 Li s + 98 -1.279391 6 Li s 95 -1.095749 6 Li px + 97 -1.076397 6 Li pz 124 0.970669 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.701017D-01 + MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.883621 2 H s 52 -2.854010 4 H s + 9 -2.478780 1 Li pz 7 2.453984 1 Li px + 24 1.473446 1 Li dxx 29 -1.456102 1 Li dzz + 95 0.895405 6 Li px 25 0.887561 1 Li dxy + 28 -0.887541 1 Li dyz 97 -0.886803 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.052725D-01 + MO Center= 4.9D-02, -1.2D+00, 1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.325551 7 Li s 65 1.300186 5 Li s + 32 1.057378 2 H s 52 -0.988347 4 H s + 127 -0.869602 7 Li s 69 0.863857 5 Li s + 37 -0.698360 2 H px 146 0.678012 7 Li dzz + 59 0.671357 4 H pz 83 -0.664640 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.097248D-01 + MO Center= 2.0D-01, 9.5D-01, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.507178 6 Li s 52 -1.420183 4 H s + 6 1.408182 1 Li s 32 -1.352396 2 H s + 53 1.200645 4 H s 33 1.182222 2 H s + 98 -1.154452 6 Li s 14 -1.061385 1 Li s + 7 0.854313 1 Li px 9 0.823089 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.259007D-01 + MO Center= 3.0D-01, 1.8D+00, 2.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.609947 4 H s 32 1.596873 2 H s + 33 -1.088749 2 H s 53 -1.091340 4 H s + 6 -0.962604 1 Li s 65 -0.764570 5 Li s + 98 0.742121 6 Li s 123 -0.733498 7 Li s + 41 -0.600407 3 H s 27 0.561436 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.404807D-01 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853560 3 H px 49 -0.851636 3 H pz + 154 -0.846542 8 H px 156 0.844098 8 H pz + 131 -0.511595 7 Li s 73 0.502086 5 Li s + 69 -0.229532 5 Li s 127 0.220742 7 Li s + 15 -0.112509 1 Li px 17 0.112143 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.491056D-01 + MO Center= 5.2D-01, 3.4D+00, 5.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.847672 6 Li s 48 -1.160546 3 H py + 155 1.161646 8 H py 10 -0.983177 1 Li s + 102 -0.932631 6 Li s 14 0.913062 1 Li s + 52 0.812739 4 H s 32 0.797369 2 H s + 33 -0.685123 2 H s 53 -0.686930 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.709942D-01 + MO Center= -3.9D-02, -1.1D+00, -4.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.614073 5 Li s 123 1.592925 7 Li s + 94 -1.385499 6 Li s 33 -1.295447 2 H s + 53 -1.281229 4 H s 115 0.941101 6 Li dyy + 127 0.805202 7 Li s 69 0.796526 5 Li s + 59 0.649913 4 H pz 37 0.643707 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077825D+00 + MO Center= -7.7D-01, -4.9D-01, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.626615 7 Li dxy 81 0.600324 5 Li dyz + 32 0.583829 2 H s 52 -0.573801 4 H s + 140 0.571899 7 Li dzz 77 -0.561776 5 Li dxx + 137 0.484909 7 Li dxz 139 -0.485470 7 Li dyz + 78 0.477717 5 Li dxy 138 -0.452993 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.083161D+00 + MO Center= -8.2D-01, -4.9D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.053222 7 Li dyz 78 0.983915 5 Li dxy + 137 -0.906291 7 Li dxz 79 0.879468 5 Li dxz + 145 0.511618 7 Li dyz 33 0.493301 2 H s + 143 0.481187 7 Li dxz 84 -0.473490 5 Li dxy + 85 -0.468479 5 Li dxz 53 -0.463339 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.086779D+00 + MO Center= -5.9D-01, -5.1D-01, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.451870 1 Li s 14 -1.012466 1 Li s + 98 0.754844 6 Li s 78 0.654884 5 Li dxy + 10 -0.635741 1 Li s 79 0.624134 5 Li dxz + 73 0.613427 5 Li s 131 0.602112 7 Li s + 139 0.603290 7 Li dyz 80 -0.586576 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.090934D+00 + MO Center= -6.3D-01, -5.3D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.854021 1 Li s 6 -1.204142 1 Li s + 78 -1.185037 5 Li dxy 139 -1.147583 7 Li dyz + 73 -1.027004 5 Li s 131 -1.030696 7 Li s + 53 0.741457 4 H s 33 0.721633 2 H s + 84 0.658680 5 Li dxy 98 -0.652467 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.114753D+00 + MO Center= -6.6D-01, -5.5D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.255650 2 H s 53 -1.245827 4 H s + 52 -1.064433 4 H s 32 1.058924 2 H s + 97 -0.736681 6 Li pz 95 0.725135 6 Li px + 82 0.636269 5 Li dzz 135 -0.617955 7 Li dxx + 86 0.581651 5 Li dyy 144 -0.574899 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.118776D+00 + MO Center= -6.8D-01, -5.8D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.040142 1 Li s 98 -2.020385 6 Li s + 10 1.660251 1 Li s 14 -1.385067 1 Li s + 123 -1.332523 7 Li s 65 -1.301088 5 Li s + 33 1.279303 2 H s 27 -1.266000 1 Li dyy + 53 1.247565 4 H s 32 0.908697 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.125877D+00 + MO Center= -4.2D-02, -9.1D-01, 6.4D-04, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.074172 7 Li s 65 3.032442 5 Li s + 33 1.876191 2 H s 53 -1.840847 4 H s + 73 -1.632862 5 Li s 131 1.609375 7 Li s + 32 1.315405 2 H s 52 -1.305199 4 H s + 127 -1.112811 7 Li s 69 1.099260 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.128027D+00 + MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.440626 1 Li s 94 -3.001305 6 Li s + 65 -2.657253 5 Li s 123 -2.564211 7 Li s + 98 -2.005293 6 Li s 10 1.713524 1 Li s + 115 1.309310 6 Li dyy 53 1.261257 4 H s + 33 1.205786 2 H s 102 1.110993 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141254D+00 + MO Center= 3.1D-01, -1.1D+00, 2.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.264337 2 H s 53 2.273512 4 H s + 10 -1.931409 1 Li s 94 -1.881533 6 Li s + 14 1.673678 1 Li s 6 -1.614755 1 Li s + 131 -1.390862 7 Li s 73 -1.369752 5 Li s + 98 -1.369671 6 Li s 102 1.353275 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153373D+00 + MO Center= -7.0D-01, -5.8D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.371241 5 Li s 131 -1.354186 7 Li s + 9 -1.070582 1 Li pz 7 1.062301 1 Li px + 69 -0.976141 5 Li s 127 0.978014 7 Li s + 123 0.912166 7 Li s 65 -0.906784 5 Li s + 85 0.908769 5 Li dxz 143 -0.898758 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.155590D+00 + MO Center= 1.1D-01, -1.2D+00, 9.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.064996 1 Li s 14 -2.622841 1 Li s + 10 1.664582 1 Li s 98 1.040922 6 Li s + 53 -0.998943 4 H s 33 -0.982498 2 H s + 27 -0.915944 1 Li dyy 131 0.919862 7 Li s + 73 0.912820 5 Li s 107 0.895840 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.165750D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.652565 4 H s 33 1.629565 2 H s + 110 -1.413861 6 Li dyz 107 1.353435 6 Li dxy + 52 -1.282734 4 H s 32 1.229794 2 H s + 73 -1.032551 5 Li s 131 1.026633 7 Li s + 69 0.838879 5 Li s 127 -0.806347 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.167414D+00 + MO Center= -3.2D-01, -1.6D+00, -3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.726267 1 Li s 94 1.109407 6 Li s + 108 1.026635 6 Li dxz 19 -0.882046 1 Li dxy + 22 -0.859541 1 Li dyz 32 0.861942 2 H s + 112 -0.851991 6 Li dxx 117 -0.827101 6 Li dzz + 52 0.767478 4 H s 114 -0.755712 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.185573D+00 + MO Center= 4.0D-01, -1.4D+00, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.968114 1 Li s 94 -1.910582 6 Li s + 65 1.835903 5 Li s 123 1.840888 7 Li s + 108 1.465290 6 Li dxz 14 -1.356781 1 Li s + 114 -1.357077 6 Li dxz 102 1.342845 6 Li s + 98 -1.087102 6 Li s 26 0.850909 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.193258D+00 + MO Center= -7.5D-01, -1.5D+00, -7.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.328612 6 Li s 10 -1.856696 1 Li s + 115 -1.430512 6 Li dyy 6 -1.406951 1 Li s + 117 -1.230171 6 Li dzz 112 -1.221767 6 Li dxx + 26 -1.152009 1 Li dxz 65 -1.127190 5 Li s + 123 -1.116322 7 Li s 20 0.936888 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.237024D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.337006 5 Li s 123 -2.312731 7 Li s + 73 -1.329184 5 Li s 131 1.327413 7 Li s + 9 1.298551 1 Li pz 7 -1.268456 1 Li px + 28 1.268442 1 Li dyz 25 -1.248957 1 Li dxy + 32 -1.236103 2 H s 52 1.238417 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.263117D+00 + MO Center= -8.1D-01, -1.4D+00, -8.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.994320 5 Li s 123 -2.545889 7 Li s + 73 -1.260041 5 Li s 131 1.140266 7 Li s + 28 0.895229 1 Li dyz 22 -0.874760 1 Li dyz + 25 -0.874436 1 Li dxy 19 0.861052 1 Li dxy + 53 0.852812 4 H s 86 -0.831306 5 Li dyy + + Vector 129 Occ=0.000000D+00 E= 1.264860D+00 + MO Center= -8.2D-01, -1.4D+00, -7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.109654 7 Li s 65 3.827208 5 Li s + 94 -3.576206 6 Li s 14 2.345957 1 Li s + 20 -1.442636 1 Li dxz 26 1.424112 1 Li dxz + 141 -1.376177 7 Li dxx 146 -1.319913 7 Li dzz + 88 -1.311342 5 Li dzz 83 -1.247279 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.332593D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.635311 3 H s 148 -6.633697 8 H s + 47 2.871736 3 H px 49 2.871724 3 H pz + 154 2.871958 8 H px 156 2.872013 8 H pz + 102 -1.902556 6 Li s 14 1.358341 1 Li s + 149 -1.054171 8 H s 42 1.047478 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.363854D+00 + MO Center= -1.0D-01, -1.1D+00, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.568502 5 Li s 123 2.533907 7 Li s + 26 -1.119636 1 Li dxz 83 -1.101471 5 Li dxx + 146 -1.087740 7 Li dzz 98 -1.054431 6 Li s + 86 -1.009824 5 Li dyy 144 -0.997162 7 Li dyy + 82 -0.891700 5 Li dzz 135 -0.879760 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.412585D+00 + MO Center= -1.4D-01, -9.6D-01, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.064320 7 Li s 65 10.010803 5 Li s + 146 3.615122 7 Li dzz 83 -3.593938 5 Li dxx + 141 3.463871 7 Li dxx 86 -3.440845 5 Li dyy + 88 -3.451247 5 Li dzz 144 3.456323 7 Li dyy + 82 -1.987091 5 Li dzz 135 1.995884 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.451156D+00 + MO Center= -6.4D-01, -7.6D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.389751 7 Li s 65 13.245344 5 Li s + 6 8.705421 1 Li s 94 5.440612 6 Li s + 141 -4.794514 7 Li dxx 88 -4.750948 5 Li dzz + 144 -4.496163 7 Li dyy 146 -4.493992 7 Li dzz + 83 -4.444853 5 Li dxx 86 -4.453339 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.467857D+00 + MO Center= -3.1D-01, -7.7D-01, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.940308 5 Li s 123 -11.811895 7 Li s + 88 -4.134680 5 Li dzz 141 4.085710 7 Li dxx + 83 -3.871746 5 Li dxx 86 -3.847894 5 Li dyy + 146 3.831129 7 Li dzz 144 3.801357 7 Li dyy + 77 -2.171695 5 Li dxx 140 2.144621 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.516982D+00 + MO Center= 5.9D-01, -1.4D+00, 5.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.834544 6 Li s 6 7.087955 1 Li s + 112 -6.938935 6 Li dxx 117 -6.930761 6 Li dzz + 115 -6.412311 6 Li dyy 65 -6.253928 5 Li s + 123 -6.190552 7 Li s 109 -3.609706 6 Li dyy + 90 -3.458921 6 Li s 106 -3.167584 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.566183D+00 + MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.539318 1 Li s 94 -9.219498 6 Li s + 24 -7.375888 1 Li dxx 29 -7.378312 1 Li dzz + 27 -6.590006 1 Li dyy 65 -4.332431 5 Li s + 123 -4.317387 7 Li s 112 3.738437 6 Li dxx + 117 3.723723 6 Li dzz 21 -3.697389 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.239496D+00 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.106115 1 Li s 148 1.473348 8 H s + 41 1.398535 3 H s 102 -1.128637 6 Li s + 147 -1.132727 8 H s 131 -1.119349 7 Li s + 40 -1.107769 3 H s 73 -1.108171 5 Li s + 42 -1.058413 3 H s 149 -1.058393 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361162D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.691587 3 H s 148 -3.680285 8 H s + 102 3.574055 6 Li s 14 -2.194548 1 Li s + 42 -2.048604 3 H s 149 2.036248 8 H s + 150 -1.563973 8 H s 43 1.549473 3 H s + 40 -1.093098 3 H s 147 1.084768 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.371955D+00 + MO Center= 1.1D-01, -1.3D+00, 9.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.275001 2 H s 52 3.277603 4 H s + 31 -2.012734 2 H s 51 -2.015785 4 H s + 33 -1.426652 2 H s 53 -1.431297 4 H s + 30 1.161030 2 H s 50 1.162713 4 H s + 98 1.089471 6 Li s 102 -0.854051 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.396569D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.557991 2 H s 52 -3.547027 4 H s + 31 -2.043010 2 H s 51 2.039099 4 H s + 30 1.172019 2 H s 50 -1.169873 4 H s + 53 0.971843 4 H s 33 -0.965863 2 H s + 97 -0.829827 6 Li pz 95 0.822969 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.230844D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.562357 3 H s 148 0.560861 8 H s + 44 0.519763 3 H px 46 0.519719 3 H pz + 151 -0.518808 8 H px 153 -0.518856 8 H pz + 47 -0.386926 3 H px 49 -0.386916 3 H pz + 154 0.386739 8 H px 156 0.386757 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.537568D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.593919 8 H px 153 -0.593599 8 H pz + 44 0.587533 3 H px 46 -0.587374 3 H pz + 127 -0.328898 7 Li s 69 0.322797 5 Li s + 154 -0.287824 8 H px 156 0.287625 8 H pz + 47 -0.285994 3 H px 49 0.285965 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560446D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.916378 6 Li s 45 0.839908 3 H py + 152 0.831174 8 H py 33 0.618888 2 H s + 53 0.619828 4 H s 94 -0.439931 6 Li s + 48 -0.419008 3 H py 155 -0.414386 8 H py + 102 0.359554 6 Li s 14 0.311334 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.713924D+00 + MO Center= 1.1D-01, -1.4D+00, 9.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.870243 2 H s 52 -0.870948 4 H s + 35 -0.851289 2 H py 55 0.850267 4 H py + 38 0.554949 2 H py 58 -0.554278 4 H py + 97 -0.297301 6 Li pz 95 0.292268 6 Li px + 68 0.287021 5 Li pz 124 -0.285253 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.739758D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.864193 2 H py 55 -0.862855 4 H py + 32 0.815606 2 H s 52 0.810485 4 H s + 38 0.579947 2 H py 58 0.579030 4 H py + 33 0.408033 2 H s 53 0.406426 4 H s + 95 0.395616 6 Li px 68 -0.393230 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813839D+00 + MO Center= 9.3D-02, -1.3D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.481426 1 Li s 54 -0.862315 4 H px + 36 -0.836826 2 H pz 14 -0.722299 1 Li s + 57 0.649492 4 H px 52 -0.645599 4 H s + 39 0.630217 2 H pz 32 -0.618020 2 H s + 10 -0.599594 1 Li s 7 0.576606 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829724D+00 + MO Center= 7.8D-02, -1.4D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.011920 2 H s 52 -0.999081 4 H s + 36 0.909413 2 H pz 54 -0.889643 4 H px + 9 -0.839211 1 Li pz 7 0.811868 1 Li px + 39 -0.696995 2 H pz 57 0.681819 4 H px + 13 0.425036 1 Li pz 11 -0.411277 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.839531D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646782 3 H px 46 -0.645808 3 H pz + 151 -0.640260 8 H px 153 0.639353 8 H pz + 47 -0.470082 3 H px 49 0.469364 3 H pz + 154 0.465839 8 H px 156 -0.465189 8 H pz + 131 0.157272 7 Li s 73 -0.153360 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.844177D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.908036 8 H py 45 0.899187 3 H py + 155 0.664600 8 H py 48 -0.659022 3 H py + 98 0.537859 6 Li s 10 -0.322494 1 Li s + 6 -0.276131 1 Li s 14 0.207864 1 Li s + 102 -0.176918 6 Li s 33 -0.133457 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.970825D+00 + MO Center= 3.3D-01, -1.4D+00, -1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.413661 6 Li s 65 -1.007259 5 Li s + 56 0.892835 4 H pz 123 -0.830369 7 Li s + 59 -0.797401 4 H pz 34 0.747160 2 H px + 115 -0.685325 6 Li dyy 37 -0.666779 2 H px + 14 0.571517 1 Li s 112 -0.520540 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.973646D+00 + MO Center= -7.6D-02, -1.4D+00, 2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.226965 7 Li s 65 -1.072865 5 Li s + 34 -0.959516 2 H px 37 0.859736 2 H px + 56 0.827763 4 H pz 59 -0.741598 4 H pz + 73 0.399315 5 Li s 131 -0.381505 7 Li s + 144 -0.312377 7 Li dyy 146 -0.287270 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.289230D+00 + MO Center= -3.4D-01, -8.8D-01, -3.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.810973 5 Li s 123 2.814168 7 Li s + 94 2.570787 6 Li s 6 -1.725321 1 Li s + 60 -0.911636 5 Li s 118 -0.913106 7 Li s + 89 -0.771848 6 Li s 86 -0.706324 5 Li dyy + 144 -0.708156 7 Li dyy 146 -0.702306 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.319047D+00 + MO Center= -6.8D-01, -5.1D-01, -6.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.265553 5 Li s 123 -3.259764 7 Li s + 73 1.185274 5 Li s 131 -1.181878 7 Li s + 60 -1.143247 5 Li s 118 1.140741 7 Li s + 61 0.905708 5 Li s 119 -0.903477 7 Li s + 86 -0.842883 5 Li dyy 144 0.841854 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368319D+00 + MO Center= -5.3D-01, -1.2D+00, -5.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.067756 1 Li s 65 1.631630 5 Li s + 123 1.628059 7 Li s 94 -1.286830 6 Li s + 14 1.227644 1 Li s 1 -1.116307 1 Li s + 102 -0.995803 6 Li s 2 0.902017 1 Li s + 27 -0.790568 1 Li dyy 24 -0.755243 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.402724D+00 + MO Center= 2.1D-01, -1.5D+00, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.038021 6 Li s 6 2.854594 1 Li s + 89 -1.207679 6 Li s 90 1.019202 6 Li s + 1 -0.982575 1 Li s 14 0.897614 1 Li s + 115 -0.782723 6 Li dyy 2 0.775914 1 Li s + 106 -0.770225 6 Li dxx 111 -0.769204 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.034989D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.670334 3 H s 148 -1.671618 8 H s + 102 -1.184647 6 Li s 47 0.945193 3 H px + 49 0.945187 3 H pz 154 0.945337 8 H px + 156 0.945325 8 H pz 44 -0.827844 3 H px + 46 -0.827834 3 H pz 151 -0.828050 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.748 0.900 0.775 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.893 0.773 0.853 0.934 0.975 0.956 0.702 0.854 0.508 0.511 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.665 0.737 0.839 0.732 0.601 0.802 0.836 0.930 0.866 0.842 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.861 0.869 0.853 0.911 0.897 0.899 0.929 0.791 0.868 0.944 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.935 0.906 0.763 0.627 0.811 0.919 0.886 0.736 0.767 0.842 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 55 54 56 57 59 58 60 + overlap 0.888 0.833 0.942 0.932 0.938 0.959 0.920 0.969 0.976 0.953 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.966 0.947 0.967 0.975 0.980 0.986 0.990 0.976 0.979 0.990 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 76 75 78 77 79 81 + overlap 0.978 0.981 0.964 0.979 0.979 0.975 0.989 0.979 0.921 0.952 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 80 83 82 85 87 84 88 86 89 90 + overlap 0.841 0.882 0.798 0.799 0.747 0.706 0.919 0.614 0.805 0.918 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 96 95 97 98 99 100 + overlap 0.717 0.696 0.987 0.895 0.993 0.940 0.995 0.989 0.962 0.961 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.996 0.994 0.999 0.999 0.998 0.976 0.992 0.979 1.000 0.997 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 113 115 112 114 117 120 119 118 116 + overlap 0.997 0.938 0.801 0.913 0.671 0.557 0.736 0.685 0.920 0.828 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 123 121 122 126 124 127 129 128 130 + overlap 0.605 0.850 0.889 0.622 0.807 0.587 0.987 0.989 0.985 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.982 0.958 0.981 0.938 0.976 1.000 0.998 0.998 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.993 0.993 0.999 0.998 alpha 151 152 153 154 155 156 @@ -155976,13 +244322,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.47713862 y = -1.39706757 z = -0.47797318 + x = -0.47544406 y = -1.39546531 z = -0.47616176 moments of inertia (a.u.) ------------------ - 501.832411903418 -10.819143604438 154.175001897543 - -10.819143604438 628.631354610664 -10.102267882157 - 154.175001897543 -10.102267882157 496.120855195936 + 503.673687492769 -10.682983242319 157.752847534443 + -10.682983242319 632.022320317598 -9.874882206486 + 157.752847534443 -9.874882206486 497.974915335197 Multipole analysis of the density --------------------------------- @@ -155991,2215 +244337,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.328403 4.210103 1.184915 -5.066615 - 1 0 1 0 -1.575991 6.836144 5.622137 -14.034272 - 1 0 0 1 0.315773 4.182995 1.203019 -5.070241 - - 2 2 0 0 2.478687 -80.931235 -59.563601 142.973522 - 2 1 1 0 -0.808503 -13.133375 -9.444813 21.769685 - 2 1 0 1 -14.182866 24.512139 27.366239 -66.061245 - 2 0 2 0 -11.072780 -94.537743 -86.911742 170.376705 - 2 0 1 1 -0.893411 -13.118478 -9.512834 21.737902 - 2 0 0 2 3.014595 -81.973443 -60.655880 145.643918 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.941877 -3.071605 -1.930002 -0.000395 0.000138 -0.000394 - 2 h -1.857181 -2.580367 2.320864 0.000470 0.000302 0.000072 - 3 h 0.517755 7.128531 0.548496 0.001127 -0.000303 0.001125 - 4 h 2.312068 -2.557705 -1.912844 0.000153 0.000354 0.000341 - 5 li 2.594747 -0.892897 -5.406210 -0.000814 0.000114 0.000190 - 6 li 2.143296 -2.802354 2.097894 0.000606 -0.000659 0.000700 - 7 li -5.352855 -0.921314 2.675835 0.000119 0.000165 -0.000770 - 8 h 1.630811 7.039781 1.660693 -0.001266 -0.000111 -0.001263 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.24 | - ---------------------------------------- - | WALL | 0.01 | 4.48 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -29.70737996 -3.9D-05 0.00127 0.00063 0.01290 0.02813 2440.9 - - - Taking step in negative mode 1 eval=-5.1D-02 grad= 6.9D-04 step=-1.4D-02 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2384.2 - Time prior to 1st pass: 2384.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7074140065 -4.59D+01 5.60D-05 1.52D-06 2387.9 - 2.77D-05 1.31D-06 - d= 0,ls=0.0,diis 2 -29.7074157886 -1.78D-06 5.24D-05 1.68D-07 2391.6 - 7.50D-06 1.28D-07 - d= 0,ls=0.0,diis 3 -29.7074157284 6.01D-08 2.33D-05 1.37D-07 2395.3 - 3.24D-06 8.30D-08 - d= 0,ls=0.0,diis 4 -29.7074158376 -1.09D-07 1.31D-05 7.82D-08 2399.0 - 1.58D-06 3.25D-08 - d= 0,ls=0.0,diis 5 -29.7074160478 -2.10D-07 4.58D-06 4.82D-09 2402.6 - 7.43D-07 2.54D-09 - - - Total DFT energy = -29.707416047830 - One electron energy = -71.215192475131 - Coulomb energy = 31.128911071054 - Exchange-Corr. energy = -5.834004408123 - Nuclear repulsion energy = 16.212869764369 - - Numeric. integr. density = 14.999999390772 - - Total iterative time = 18.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782079D+00 - MO Center= -2.8D+00, -5.0D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587336 7 Li s 119 0.435955 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781920D+00 - MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587335 5 Li s 61 0.435955 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772798D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587368 6 Li s 90 0.435325 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749835D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588098 1 Li s 2 0.431266 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.510690D-01 - MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246675 3 H s 148 0.246315 8 H s - 42 0.192200 3 H s 149 0.190051 8 H s - 40 0.182443 3 H s 147 0.182628 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.905739D-01 - MO Center= 2.9D-02, -1.3D+00, 3.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.265826 2 H s 52 0.263495 4 H s - 94 0.233464 6 Li s 6 0.198463 1 Li s - 31 0.168250 2 H s 51 0.166827 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.615594D-01 - MO Center= 4.4D-02, -1.3D+00, 1.9D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.317586 4 H s 32 0.315727 2 H s - 51 -0.188069 4 H s 31 0.186950 2 H s - 65 -0.159088 5 Li s 123 0.158038 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.667330D-01 - MO Center= -1.5D+00, -6.8D-01, -1.5D+00, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.315221 1 Li s 102 -0.301393 6 Li s - 14 0.255483 1 Li s 6 0.222657 1 Li s - 65 0.222671 5 Li s 123 0.222742 7 Li s - 98 -0.193288 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.449607D-01 - MO Center= -1.4D+00, -3.0D-01, -1.4D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.493588 5 Li s 131 -0.494804 7 Li s - 123 -0.316017 7 Li s 65 0.314282 5 Li s - 127 -0.306110 7 Li s 69 0.303895 5 Li s - 124 0.157667 7 Li px 68 -0.154782 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.302282D-01 - MO Center= 6.1D-01, -5.1D-01, 6.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.704946 6 Li s 69 0.332743 5 Li s - 127 0.331239 7 Li s 98 0.251741 6 Li s - 94 0.249907 6 Li s 6 -0.230711 1 Li s - 14 -0.231365 1 Li s 10 -0.223908 1 Li s - 130 0.153595 7 Li pz 70 0.152053 5 Li px - - Vector 11 Occ=0.000000D+00 E=-1.215293D-01 - MO Center= -1.7D-01, -2.4D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.941800 1 Li s 73 -0.990352 5 Li s - 131 -0.975117 7 Li s 98 0.458240 6 Li s - 102 0.248953 6 Li s 16 0.210067 1 Li py - 10 0.197657 1 Li s 33 -0.192812 2 H s - 53 -0.191659 4 H s 76 -0.184161 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.150125D-01 - MO Center= 3.9D-01, -8.2D-01, 3.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.437091 6 Li s 73 -0.519350 5 Li s - 131 -0.517007 7 Li s 14 -0.395818 1 Li s - 99 0.272224 6 Li px 101 0.270510 6 Li pz - 94 0.237758 6 Li s 10 0.219538 1 Li s - 103 -0.192430 6 Li px 105 -0.188566 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.121484D-01 - MO Center= 2.3D-01, -4.0D-01, 2.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.091617 5 Li s 131 -2.099887 7 Li s - 17 0.711406 1 Li pz 15 -0.698670 1 Li px - 53 -0.449503 4 H s 33 0.447101 2 H s - 70 0.341321 5 Li px 130 -0.340702 7 Li pz - 76 0.306321 5 Li pz 132 -0.305231 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.490839D-02 - MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.451576 5 Li s 131 -0.447095 7 Li s - 71 0.439982 5 Li py 129 -0.441655 7 Li py - 17 0.273144 1 Li pz 15 -0.270467 1 Li px - 101 0.175800 6 Li pz 99 -0.174901 6 Li px - 133 -0.172738 7 Li py 75 0.171041 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.114473D-02 - MO Center= 6.0D-01, -6.7D-01, 5.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.436252 6 Li s 14 2.418752 1 Li s - 100 -0.613767 6 Li py 43 0.585325 3 H s - 150 -0.580362 8 H s 104 -0.528165 6 Li py - 15 0.437881 1 Li px 17 0.428717 1 Li pz - 103 0.384800 6 Li px 105 0.376759 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.206482D-02 - MO Center= -6.2D-02, -4.9D-01, -6.3D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.919418 1 Li s 102 -0.592971 6 Li s - 53 -0.539967 4 H s 33 -0.535987 2 H s - 98 -0.394922 6 Li s 131 0.376426 7 Li s - 73 0.371965 5 Li s 72 0.346759 5 Li pz - 128 0.347268 7 Li px 100 -0.286125 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.849053D-02 - MO Center= -5.4D-01, -1.9D-01, -5.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.821853 6 Li s 127 0.800706 7 Li s - 69 0.788950 5 Li s 33 -0.731294 2 H s - 53 -0.711422 4 H s 14 -0.642865 1 Li s - 12 0.581868 1 Li py 16 0.561173 1 Li py - 104 -0.505929 6 Li py 128 0.483349 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.579654D-02 - MO Center= 7.8D-01, -1.0D+00, 7.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.475167 2 H s 53 -1.480936 4 H s - 101 -0.764014 6 Li pz 99 0.752255 6 Li px - 105 -0.611120 6 Li pz 103 0.593063 6 Li px - 131 0.546100 7 Li s 73 -0.538795 5 Li s - 72 0.535117 5 Li pz 128 -0.522765 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.129905D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.951488 1 Li s 102 -6.586169 6 Li s - 103 0.983290 6 Li px 105 0.966313 6 Li pz - 73 -0.904329 5 Li s 131 -0.896210 7 Li s - 98 0.711579 6 Li s 150 -0.708667 8 H s - 15 0.685297 1 Li px 16 0.669492 1 Li py - - Vector 20 Occ=0.000000D+00 E=-7.026872D-02 - MO Center= -1.1D+00, -1.4D-01, -1.0D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.766059 1 Li s 131 -4.854072 7 Li s - 73 -4.816655 5 Li s 102 2.259643 6 Li s - 98 0.993219 6 Li s 33 -0.981751 2 H s - 53 -0.982951 4 H s 76 -0.929153 5 Li pz - 132 -0.925412 7 Li px 104 0.847877 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.677104D-02 - MO Center= 6.9D-01, -1.7D+00, 7.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.691228 6 Li s 14 -1.303317 1 Li s - 98 -1.053373 6 Li s 150 0.691646 8 H s - 13 0.589729 1 Li pz 127 -0.581821 7 Li s - 11 0.578847 1 Li px 43 -0.564269 3 H s - 69 -0.530352 5 Li s 104 0.523800 6 Li py - - Vector 22 Occ=0.000000D+00 E=-6.569039D-02 - MO Center= -2.3D+00, 1.1D+00, -2.4D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.635266 5 Li s 131 -2.587101 7 Li s - 69 -1.364492 5 Li s 127 1.342722 7 Li s - 74 -0.708847 5 Li px 134 0.683748 7 Li pz - 53 0.317534 4 H s 33 -0.312778 2 H s - 11 0.242577 1 Li px 133 -0.237506 7 Li py - - Vector 23 Occ=0.000000D+00 E=-6.309808D-02 - MO Center= 7.5D-02, 3.4D-01, 1.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.386226 6 Li pz 103 1.356714 6 Li px - 15 -1.128911 1 Li px 17 1.133844 1 Li pz - 76 -1.028334 5 Li pz 132 1.020522 7 Li px - 73 -0.934798 5 Li s 134 0.936688 7 Li pz - 74 -0.905567 5 Li px 13 0.809334 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.025362D-02 - MO Center= -9.8D-01, 5.8D-01, -1.0D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.018473 1 Li s 73 -5.908033 5 Li s - 131 -5.912976 7 Li s 10 3.505509 1 Li s - 76 -1.707887 5 Li pz 102 1.707940 6 Li s - 132 -1.704081 7 Li px 134 1.456877 7 Li pz - 74 1.445700 5 Li px 69 -1.250518 5 Li s - - Vector 25 Occ=0.000000D+00 E=-5.758609D-02 - MO Center= -2.1D-01, -1.6D+00, -2.1D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.107968 1 Li s 73 -8.052311 5 Li s - 131 -8.056204 7 Li s 102 5.814383 6 Li s - 134 1.706494 7 Li pz 74 1.689944 5 Li px - 15 -1.633242 1 Li px 17 -1.597505 1 Li pz - 16 1.548299 1 Li py 76 -1.122151 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.519109D-02 - MO Center= 3.3D-02, -4.5D-01, 4.8D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.526977 6 Li s 14 -13.000135 1 Li s - 131 -4.716845 7 Li s 73 -4.611324 5 Li s - 103 -4.080804 6 Li px 105 -4.040668 6 Li pz - 15 -3.463269 1 Li px 17 -3.320331 1 Li pz - 10 -3.006936 1 Li s 98 2.604970 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.351298D-02 - MO Center= -1.1D+00, -3.2D+00, -1.1D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.171202 5 Li s 17 -4.981154 1 Li pz - 131 4.994915 7 Li s 15 4.847857 1 Li px - 103 -1.711873 6 Li px 105 1.672673 6 Li pz - 74 1.064421 5 Li px 134 -1.029846 7 Li pz - 72 0.783981 5 Li pz 128 -0.785855 7 Li px - - Vector 28 Occ=0.000000D+00 E=-5.043433D-02 - MO Center= -7.0D-02, -1.4D+00, -7.1D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.254453 1 Li pz 15 4.131047 1 Li px - 73 -3.963109 5 Li s 131 3.824733 7 Li s - 133 -1.564293 7 Li py 75 1.546556 5 Li py - 103 -1.085641 6 Li px 105 1.034010 6 Li pz - 132 -1.028288 7 Li px 76 1.016300 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.701665D-02 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.115096 6 Li s 73 -5.965174 5 Li s - 131 -5.857822 7 Li s 14 2.776340 1 Li s - 76 -2.029469 5 Li pz 132 -2.038215 7 Li px - 103 -1.405902 6 Li px 16 1.394776 1 Li py - 98 1.389644 6 Li s 105 -1.375165 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.411674D-02 - MO Center= -6.1D-01, -2.0D+00, -6.2D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.412061 1 Li s 102 -11.549488 6 Li s - 73 -10.053141 5 Li s 131 -10.039073 7 Li s - 16 5.671681 1 Li py 15 3.718895 1 Li px - 17 3.705039 1 Li pz 103 1.951023 6 Li px - 105 1.921055 6 Li pz 76 -1.866407 5 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.707415D-02 - MO Center= 2.5D-01, -1.6D+00, 2.3D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.377873 6 Li s 131 -4.787327 7 Li s - 73 -4.735823 5 Li s 132 -2.688538 7 Li px - 76 -2.668602 5 Li pz 104 2.658034 6 Li py - 10 1.798185 1 Li s 98 -1.662268 6 Li s - 16 -1.642908 1 Li py 15 1.129668 1 Li px - - Vector 32 Occ=0.000000D+00 E=-3.645534D-02 - MO Center= -5.5D-01, -1.4D+00, -5.7D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 43.943859 5 Li s 131 -43.781856 7 Li s - 17 18.303461 1 Li pz 15 -18.064767 1 Li px - 134 7.110735 7 Li pz 74 -7.052773 5 Li px - 75 -5.254202 5 Li py 133 5.194097 7 Li py - 76 4.356372 5 Li pz 132 -4.249491 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.312166D-02 - MO Center= -9.3D-01, -1.5D+00, -7.8D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 67.354236 1 Li s 131 -30.286116 7 Li s - 73 -30.134876 5 Li s 16 6.932570 1 Li py - 134 6.334036 7 Li pz 74 6.112664 5 Li px - 102 -5.666925 6 Li s 76 -4.576428 5 Li pz - 132 -4.458894 7 Li px 17 2.766750 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.267292D-02 - MO Center= 1.9D+00, -1.8D+00, 1.8D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.370859 7 Li s 103 4.154449 6 Li px - 105 -4.164307 6 Li pz 73 -2.990469 5 Li s - 74 -2.157653 5 Li px 134 1.883817 7 Li pz - 132 1.432113 7 Li px 53 1.324035 4 H s - 33 -1.299250 2 H s 14 -1.274702 1 Li s - - Vector 35 Occ=0.000000D+00 E=-2.875774D-02 - MO Center= -9.4D-01, -9.8D-01, -8.7D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 51.947323 1 Li s 102 -40.923899 6 Li s - 15 8.303117 1 Li px 17 7.699643 1 Li pz - 103 7.245418 6 Li px 105 6.989238 6 Li pz - 73 -6.205701 5 Li s 131 -4.480971 7 Li s - 69 -2.110279 5 Li s 127 -2.079381 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.844339D-02 - MO Center= -1.5D+00, 3.1D-01, -1.6D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -35.812451 7 Li s 73 35.547142 5 Li s - 17 10.776531 1 Li pz 15 -10.172921 1 Li px - 76 6.883832 5 Li pz 132 -6.869169 7 Li px - 134 4.328878 7 Li pz 74 -4.181105 5 Li px - 75 -3.931081 5 Li py 133 3.909082 7 Li py - - Vector 37 Occ=0.000000D+00 E=-2.501569D-02 - MO Center= 8.1D-01, -1.4D-01, 8.1D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.803474 6 Li s 10 9.329711 1 Li s - 14 -7.991007 1 Li s 98 -3.910242 6 Li s - 127 -3.742614 7 Li s 69 -3.722428 5 Li s - 73 -3.598447 5 Li s 131 -3.603924 7 Li s - 103 -3.275448 6 Li px 105 -3.245190 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.207311D-02 - MO Center= -3.6D-01, -6.9D-01, -3.7D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.436862 6 Li s 73 -18.600887 5 Li s - 131 -17.913987 7 Li s 14 12.930853 1 Li s - 10 -5.345183 1 Li s 103 -4.823331 6 Li px - 105 -4.776782 6 Li pz 76 -4.210102 5 Li pz - 132 -4.064221 7 Li px 16 3.413818 1 Li py - - Vector 39 Occ=0.000000D+00 E=-2.035639D-02 - MO Center= 7.2D-01, -2.3D-01, 6.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.374427 6 Li s 14 -13.515165 1 Li s - 98 7.297061 6 Li s 99 -3.010964 6 Li px - 101 -2.966167 6 Li pz 33 -2.902198 2 H s - 53 -2.908331 4 H s 43 2.543121 3 H s - 17 -2.334096 1 Li pz 15 -2.224692 1 Li px - - Vector 40 Occ=0.000000D+00 E=-1.739665D-02 - MO Center= -3.6D-01, 1.2D+00, -3.5D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.861373 7 Li s 73 17.459718 5 Li s - 17 7.828185 1 Li pz 15 -7.687104 1 Li px - 69 -6.358303 5 Li s 127 6.323476 7 Li s - 13 -4.377624 1 Li pz 11 4.305135 1 Li px - 134 3.394602 7 Li pz 74 -3.266080 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.520105D-02 - MO Center= 8.9D-01, 1.5D+00, 8.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.346846 1 Li s 102 -15.012254 6 Li s - 73 -11.625643 5 Li s 131 -11.397806 7 Li s - 16 4.822488 1 Li py 98 -3.261951 6 Li s - 74 3.216297 5 Li px 134 3.190311 7 Li pz - 103 2.579745 6 Li px 105 2.563891 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 3.331685D-03 - MO Center= -4.1D-01, -1.9D+00, -4.0D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.415920 5 Li s 131 -21.411403 7 Li s - 17 10.922422 1 Li pz 15 -10.589313 1 Li px - 133 3.134815 7 Li py 75 -3.077304 5 Li py - 134 2.915489 7 Li pz 74 -2.873098 5 Li px - 33 -2.313186 2 H s 53 2.169549 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.014830D-03 - MO Center= -1.2D-01, -5.8D-01, -1.2D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.679549 1 Li s 102 -8.717012 6 Li s - 69 4.018195 5 Li s 127 3.933743 7 Li s - 10 -3.380673 1 Li s 73 -2.737133 5 Li s - 15 2.239879 1 Li px 128 1.944610 7 Li px - 72 1.896747 5 Li pz 53 -1.721840 4 H s - - Vector 44 Occ=0.000000D+00 E= 7.255540D-03 - MO Center= 3.3D-01, -2.3D+00, 3.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.942482 1 Li s 73 -15.719339 5 Li s - 131 -15.675165 7 Li s 102 14.504044 6 Li s - 98 -7.653393 6 Li s 10 4.372136 1 Li s - 33 3.601742 2 H s 53 3.549414 4 H s - 76 -3.457730 5 Li pz 132 -3.406475 7 Li px - - Vector 45 Occ=0.000000D+00 E= 1.148246D-02 - MO Center= 7.9D-02, 8.9D-01, 5.8D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.392240 1 Li s 102 -12.483293 6 Li s - 73 -7.924537 5 Li s 131 -7.807387 7 Li s - 10 -4.920805 1 Li s 98 3.971994 6 Li s - 15 2.751160 1 Li px 17 2.658413 1 Li pz - 103 2.600817 6 Li px 105 2.572551 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.350506D-02 - MO Center= -1.1D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -1.693061 5 Li s 13 -1.684272 1 Li pz - 11 1.645038 1 Li px 131 1.514904 7 Li s - 105 -1.485178 6 Li pz 103 1.429700 6 Li px - 17 1.066899 1 Li pz 15 -1.058269 1 Li px - 72 -0.913575 5 Li pz 128 0.902252 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.954724D-02 - MO Center= -2.1D-01, -1.4D+00, -1.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.941551 5 Li s 131 -13.822270 7 Li s - 33 -6.996213 2 H s 53 6.903508 4 H s - 15 -3.577571 1 Li px 17 3.470759 1 Li pz - 127 3.429831 7 Li s 69 -3.372125 5 Li s - 76 2.538565 5 Li pz 132 -2.495326 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.007982D-02 - MO Center= -1.1D+00, -6.4D-01, -1.1D+00, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.816754 1 Li s 131 -10.477740 7 Li s - 73 -10.040337 5 Li s 102 -5.839726 6 Li s - 10 -4.825628 1 Li s 17 3.834275 1 Li pz - 15 3.765501 1 Li px 16 3.756221 1 Li py - 132 -2.582184 7 Li px 76 -2.519476 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.665766D-02 - MO Center= -8.7D-02, -1.1D+00, -6.1D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.767596 6 Li s 14 -16.980784 1 Li s - 98 -9.475714 6 Li s 131 -4.287670 7 Li s - 73 -4.229335 5 Li s 103 -3.965519 6 Li px - 105 -3.855187 6 Li pz 10 3.495276 1 Li s - 69 3.262984 5 Li s 127 3.252662 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.716224D-02 - MO Center= -2.6D-01, -8.2D-01, -2.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.997834 6 Li pz 101 -1.950281 6 Li pz - 103 -1.901406 6 Li px 99 1.857134 6 Li px - 73 1.428398 5 Li s 131 -1.387744 7 Li s - 74 1.331167 5 Li px 134 -1.313519 7 Li pz - 69 -1.273423 5 Li s 72 -1.264093 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.249170D-02 - MO Center= -3.2D-01, -7.9D-01, -3.2D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.068661 6 Li s 131 -4.728307 7 Li s - 73 -4.443929 5 Li s 14 3.903298 1 Li s - 98 3.446316 6 Li s 10 -2.240618 1 Li s - 100 1.974768 6 Li py 43 1.741972 3 H s - 72 -1.605274 5 Li pz 128 -1.601861 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.945460D-02 - MO Center= -5.9D-01, -6.2D-01, -5.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.321524 5 Li s 131 -32.353125 7 Li s - 17 11.477257 1 Li pz 15 -11.250278 1 Li px - 69 -4.651572 5 Li s 127 4.627580 7 Li s - 134 4.456104 7 Li pz 74 -4.365148 5 Li px - 76 4.294370 5 Li pz 132 -4.245232 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.145057D-02 - MO Center= -6.2D-01, -2.2D+00, -6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.534453 1 Li s 73 -14.604264 5 Li s - 131 -14.439257 7 Li s 102 -12.754830 6 Li s - 53 4.199995 4 H s 33 4.119905 2 H s - 10 -3.616724 1 Li s 98 -3.421453 6 Li s - 16 3.195126 1 Li py 15 2.935435 1 Li px - - Vector 54 Occ=0.000000D+00 E= 5.162855D-02 - MO Center= -8.1D-01, -8.3D-01, -8.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.694773 6 Li s 10 5.372527 1 Li s - 98 5.091750 6 Li s 73 4.010270 5 Li s - 131 4.026115 7 Li s 53 -3.932885 4 H s - 33 -3.897831 2 H s 12 3.057886 1 Li py - 14 -2.549241 1 Li s 127 -2.441558 7 Li s - - Vector 55 Occ=0.000000D+00 E= 5.221474D-02 - MO Center= -4.2D-01, -1.6D+00, -4.2D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.666630 1 Li s 131 -11.512642 7 Li s - 73 -11.411642 5 Li s 10 -10.525782 1 Li s - 53 -5.505287 4 H s 33 -5.464193 2 H s - 69 5.296361 5 Li s 127 5.301591 7 Li s - 98 3.877911 6 Li s 16 2.531149 1 Li py - - Vector 56 Occ=0.000000D+00 E= 5.745838D-02 - MO Center= 8.9D-02, -6.0D-01, 7.1D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.648478 5 Li s 131 -10.527483 7 Li s - 53 4.570374 4 H s 33 -4.545501 2 H s - 69 -4.221000 5 Li s 127 4.176013 7 Li s - 17 2.731193 1 Li pz 15 -2.715524 1 Li px - 76 2.358185 5 Li pz 132 -2.320103 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.516889D-02 - MO Center= -6.9D-01, -1.4D+00, -6.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.215822 2 H s 53 7.206350 4 H s - 102 6.014770 6 Li s 14 -5.820908 1 Li s - 10 -5.492373 1 Li s 11 -2.631570 1 Li px - 13 -2.556459 1 Li pz 127 -2.168814 7 Li s - 69 -2.111175 5 Li s 94 -1.354934 6 Li s - - Vector 58 Occ=0.000000D+00 E= 8.073948D-02 - MO Center= -8.5D-01, -1.1D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.972371 5 Li s 131 -6.682583 7 Li s - 69 -5.776076 5 Li s 127 5.771332 7 Li s - 13 -4.070397 1 Li pz 11 3.977893 1 Li px - 17 3.426882 1 Li pz 15 -3.300651 1 Li px - 130 -2.050852 7 Li pz 70 2.017412 5 Li px - - Vector 59 Occ=0.000000D+00 E= 8.141937D-02 - MO Center= 5.1D-01, 3.5D+00, 5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.740758 6 Li s 14 -7.398487 1 Li s - 150 -5.132915 8 H s 43 4.977136 3 H s - 131 -4.630817 7 Li s 73 -4.485641 5 Li s - 42 -2.699057 3 H s 149 2.711649 8 H s - 103 -2.680367 6 Li px 105 -2.667527 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.323679D-02 - MO Center= 1.9D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.331948 1 Li s 98 -6.486087 6 Li s - 10 4.959995 1 Li s 131 -4.433023 7 Li s - 73 -4.316427 5 Li s 53 2.822468 4 H s - 33 2.788661 2 H s 69 -2.709777 5 Li s - 127 -2.628577 7 Li s 99 2.051005 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.103224D-01 - MO Center= -6.2D-01, -6.8D-01, -6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.841095 7 Li s 73 1.794695 5 Li s - 33 1.310335 2 H s 53 -1.299648 4 H s - 52 1.038577 4 H s 32 -1.027998 2 H s - 13 -0.830083 1 Li pz 11 0.810911 1 Li px - 15 -0.699832 1 Li px 17 0.698215 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.193024D-01 - MO Center= -1.8D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.298352 1 Li s 53 2.852280 4 H s - 102 -2.766273 6 Li s 33 2.667034 2 H s - 69 -1.191721 5 Li s 127 -1.186867 7 Li s - 94 -1.061001 6 Li s 15 0.839465 1 Li px - 17 0.800158 1 Li pz 68 -0.776820 5 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.264741D-01 - MO Center= -3.8D-02, -1.1D+00, -5.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.086472 2 H s 53 -4.956181 4 H s - 13 -1.498382 1 Li pz 11 1.451334 1 Li px - 123 -0.656523 7 Li s 65 0.645229 5 Li s - 95 0.639435 6 Li px 124 -0.641923 7 Li px - 97 -0.633928 6 Li pz 68 0.620930 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.454987D-01 - MO Center= -5.5D-01, -9.5D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.767689 1 Li s 53 1.585607 4 H s - 33 1.570109 2 H s 98 -1.523559 6 Li s - 69 -1.289812 5 Li s 127 -1.283740 7 Li s - 6 -0.794763 1 Li s 99 0.633091 6 Li px - 101 0.629113 6 Li pz 86 0.614422 5 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.541330D-01 - MO Center= -6.9D-01, -7.2D-01, -6.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.225498 5 Li s 131 -4.191370 7 Li s - 33 -3.196446 2 H s 53 3.190260 4 H s - 17 1.893388 1 Li pz 15 -1.862573 1 Li px - 69 -1.339697 5 Li s 127 1.324212 7 Li s - 85 -0.843740 5 Li dxz 143 0.835759 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.682430D-01 - MO Center= -5.4D-01, -7.7D-01, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.666463 1 Li s 98 -3.716114 6 Li s - 33 2.822892 2 H s 53 2.792564 4 H s - 69 -1.828024 5 Li s 127 -1.829187 7 Li s - 12 1.145736 1 Li py 84 1.109040 5 Li dxy - 102 1.111820 6 Li s 145 1.104046 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.749360D-01 - MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -0.937118 6 Li dyz 113 0.920653 6 Li dxy - 142 0.879504 7 Li dxy 87 -0.869882 5 Li dyz - 131 -0.836485 7 Li s 73 0.818490 5 Li s - 84 -0.625530 5 Li dxy 145 0.615174 7 Li dyz - 33 0.606630 2 H s 13 -0.598065 1 Li pz - - Vector 68 Occ=0.000000D+00 E= 1.972227D-01 - MO Center= -1.2D-01, -8.2D-01, -1.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.017095 6 Li s 10 3.586855 1 Li s - 14 -3.089149 1 Li s 98 -2.672023 6 Li s - 33 1.692931 2 H s 53 1.682308 4 H s - 69 -1.083597 5 Li s 127 -1.071637 7 Li s - 73 -0.901270 5 Li s 11 0.895810 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.105967D-01 - MO Center= 5.5D-02, -1.3D+00, 5.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.688576 1 Li s 33 4.251207 2 H s - 53 4.230066 4 H s 69 -3.164962 5 Li s - 127 -3.159766 7 Li s 73 -2.502732 5 Li s - 131 -2.484885 7 Li s 10 2.227661 1 Li s - 98 -2.037375 6 Li s 114 1.541807 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.207538D-01 - MO Center= 3.6D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.843633 6 Li s 14 5.636904 1 Li s - 131 -3.108152 7 Li s 73 -3.055035 5 Li s - 33 2.651690 2 H s 53 2.663978 4 H s - 99 1.513418 6 Li px 101 1.505274 6 Li pz - 69 1.433306 5 Li s 127 1.417596 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.248343D-01 - MO Center= -4.0D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.717736 5 Li s 131 -2.651212 7 Li s - 33 -2.412490 2 H s 53 2.368044 4 H s - 17 1.768694 1 Li pz 15 -1.752294 1 Li px - 127 -1.160203 7 Li s 69 1.134116 5 Li s - 84 0.978231 5 Li dxy 145 -0.982537 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.456829D-01 - MO Center= -2.7D-01, -1.2D+00, -9.8D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.447348 2 H s 53 -2.686178 4 H s - 73 -2.560193 5 Li s 32 2.303251 2 H s - 131 2.244822 7 Li s 127 -2.012362 7 Li s - 52 -2.001523 4 H s 69 1.970786 5 Li s - 9 -1.194291 1 Li pz 124 -1.170478 7 Li px - - Vector 73 Occ=0.000000D+00 E= 2.459756D-01 - MO Center= -2.1D-01, -1.3D+00, -3.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.674412 4 H s 98 -5.296340 6 Li s - 33 4.391011 2 H s 14 2.920825 1 Li s - 6 -1.930066 1 Li s 99 1.399714 6 Li px - 131 -1.397081 7 Li s 52 1.246341 4 H s - 101 1.219805 6 Li pz 7 -1.171100 1 Li px - - Vector 74 Occ=0.000000D+00 E= 2.614002D-01 - MO Center= -8.0D-01, -1.2D+00, -7.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.398507 4 H s 32 1.344490 2 H s - 24 1.277097 1 Li dxx 29 -1.282312 1 Li dzz - 127 0.860431 7 Li s 69 -0.830797 5 Li s - 128 0.624490 7 Li px 72 -0.616029 5 Li pz - 83 0.606832 5 Li dxx 146 -0.609822 7 Li dzz - - Vector 75 Occ=0.000000D+00 E= 2.726306D-01 - MO Center= -4.5D-01, -1.0D+00, -4.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.022557 1 Li s 102 -4.847436 6 Li s - 131 -2.079618 7 Li s 73 -2.063993 5 Li s - 33 -1.932080 2 H s 53 -1.898993 4 H s - 10 1.837299 1 Li s 25 1.222124 1 Li dxy - 28 1.211429 1 Li dyz 98 1.105321 6 Li s - - Vector 76 Occ=0.000000D+00 E= 2.856302D-01 - MO Center= 2.7D-01, -9.3D-01, 2.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.217482 1 Li s 94 -4.674442 6 Li s - 33 4.649736 2 H s 53 4.638885 4 H s - 73 -4.330714 5 Li s 131 -4.293587 7 Li s - 32 4.209920 2 H s 52 4.140923 4 H s - 102 3.284300 6 Li s 95 3.093152 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.096444D-01 - MO Center= 7.8D-03, -1.2D+00, -1.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.112720 1 Li s 102 -8.945655 6 Li s - 10 -6.670691 1 Li s 6 -3.789259 1 Li s - 94 3.600258 6 Li s 98 3.371857 6 Li s - 7 -3.282969 1 Li px 9 -3.190810 1 Li pz - 97 -2.897876 6 Li pz 95 -2.770799 6 Li px - - Vector 78 Occ=0.000000D+00 E= 3.125163D-01 - MO Center= -1.6D-01, -1.2D+00, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.724205 7 Li s 73 7.546053 5 Li s - 53 6.108337 4 H s 33 -5.951670 2 H s - 52 5.222018 4 H s 32 -5.144296 2 H s - 68 -3.226793 5 Li pz 124 3.184569 7 Li px - 65 -3.153344 5 Li s 123 3.161526 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.426152D-01 - MO Center= 4.3D-02, -3.1D-01, 4.3D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.401635 6 Li s 131 -3.152111 7 Li s - 73 -3.135606 5 Li s 26 2.888021 1 Li dxz - 65 2.880338 5 Li s 123 2.881303 7 Li s - 10 -2.557660 1 Li s 94 -2.540779 6 Li s - 127 2.018546 7 Li s 69 2.006628 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.550644D-01 - MO Center= 5.0D-03, 1.7D+00, 9.3D-03, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.619413 1 Li s 73 -4.198220 5 Li s - 131 -4.095486 7 Li s 6 -2.759837 1 Li s - 10 -2.166107 1 Li s 69 1.940055 5 Li s - 127 1.945052 7 Li s 102 -1.912851 6 Li s - 65 1.805146 5 Li s 123 1.783840 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.594387D-01 - MO Center= -7.4D-01, -8.8D-01, -7.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.489174 5 Li s 131 -6.467764 7 Li s - 17 2.380353 1 Li pz 9 -2.345736 1 Li pz - 15 -2.334949 1 Li px 7 2.292074 1 Li px - 28 -1.933000 1 Li dyz 25 1.903882 1 Li dxy - 65 -1.856662 5 Li s 69 -1.850249 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.674884D-01 - MO Center= -3.8D-01, -2.0D-01, -2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.749492 1 Li s 14 -2.746863 1 Li s - 6 2.275584 1 Li s 98 -1.825960 6 Li s - 102 1.406834 6 Li s 33 1.365237 2 H s - 27 -1.277416 1 Li dyy 53 1.247788 4 H s - 123 1.202348 7 Li s 65 1.068556 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.694039D-01 - MO Center= -3.9D-01, -6.1D-01, -5.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.362527 7 Li s 73 8.281641 5 Li s - 17 2.441206 1 Li pz 15 -2.380296 1 Li px - 53 -2.226646 4 H s 33 2.129799 2 H s - 65 -1.787880 5 Li s 9 -1.777975 1 Li pz - 123 1.774073 7 Li s 7 1.706284 1 Li px - - Vector 84 Occ=0.000000D+00 E= 3.822838D-01 - MO Center= -2.4D-01, -8.8D-01, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.062404 1 Li s 102 -4.058850 6 Li s - 73 -3.887685 5 Li s 131 -3.880003 7 Li s - 32 1.608869 2 H s 52 1.609756 4 H s - 98 -1.245174 6 Li s 16 1.201274 1 Li py - 94 -1.177578 6 Li s 15 0.968043 1 Li px - - Vector 85 Occ=0.000000D+00 E= 3.858018D-01 - MO Center= 3.5D-02, -9.4D-01, 3.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.542938 5 Li s 131 -1.532958 7 Li s - 33 1.035584 2 H s 53 -1.016127 4 H s - 126 0.619288 7 Li pz 66 -0.612610 5 Li px - 9 0.596472 1 Li pz 7 -0.585301 1 Li px - 31 0.562273 2 H s 51 -0.559586 4 H s - - Vector 86 Occ=0.000000D+00 E= 3.924803D-01 - MO Center= -2.2D-01, -3.1D-01, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.385878 7 Li s 73 2.302751 5 Li s - 7 -1.342196 1 Li px 9 1.316193 1 Li pz - 65 -1.225758 5 Li s 123 1.203026 7 Li s - 83 1.166200 5 Li dxx 146 -1.158124 7 Li dzz - 66 -1.110930 5 Li px 126 1.111833 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.946711D-01 - MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.171081 1 Li s 73 -3.039191 5 Li s - 131 -2.972393 7 Li s 53 -2.729255 4 H s - 33 -2.711451 2 H s 94 -2.412913 6 Li s - 112 2.121395 6 Li dxx 117 2.117713 6 Li dzz - 115 1.868102 6 Li dyy 7 -1.529603 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.999770D-01 - MO Center= -6.1D-02, -3.3D-01, -6.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.744744 1 Li s 33 2.301844 2 H s - 53 2.284412 4 H s 98 -1.917173 6 Li s - 94 -1.410485 6 Li s 26 1.015632 1 Li dxz - 102 -0.932546 6 Li s 96 0.850369 6 Li py - 125 0.815464 7 Li py 67 0.809881 5 Li py - - Vector 89 Occ=0.000000D+00 E= 4.063681D-01 - MO Center= 5.6D-02, -1.1D+00, 2.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.591869 1 Li s 102 -3.767655 6 Li s - 6 -1.145618 1 Li s 96 1.148704 6 Li py - 10 -1.134845 1 Li s 98 1.067295 6 Li s - 65 -0.926067 5 Li s 123 -0.927609 7 Li s - 53 -0.914222 4 H s 33 -0.904261 2 H s - - Vector 90 Occ=0.000000D+00 E= 4.209646D-01 - MO Center= -8.0D-01, -9.9D-01, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.749805 1 Li pz 7 2.683853 1 Li px - 33 -2.343521 2 H s 53 2.343072 4 H s - 146 1.918267 7 Li dzz 83 -1.899583 5 Li dxx - 126 -1.813035 7 Li pz 66 1.789037 5 Li px - 13 1.723174 1 Li pz 11 -1.695183 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.283778D-01 - MO Center= -4.3D-02, -1.4D+00, -4.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.945792 1 Li s 26 -4.379980 1 Li dxz - 7 -3.240230 1 Li px 9 -3.140055 1 Li pz - 95 -3.139007 6 Li px 97 -3.079355 6 Li pz - 114 2.771601 6 Li dxz 112 2.543218 6 Li dxx - 117 2.494886 6 Li dzz 131 -2.178914 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471777D-01 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.562657 1 Li s 131 -2.771701 7 Li s - 73 -2.749049 5 Li s 32 -2.168308 2 H s - 52 -2.086273 4 H s 8 -1.932714 1 Li py - 102 -1.840393 6 Li s 6 -1.228622 1 Li s - 26 1.233824 1 Li dxz 4 1.112294 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.565896D-01 - MO Center= -3.9D-02, -1.0D+00, -5.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.461856 2 H s 52 -4.329943 4 H s - 9 -3.997041 1 Li pz 7 3.899295 1 Li px - 95 2.500317 6 Li px 97 -2.497494 6 Li pz - 69 2.094616 5 Li s 127 -2.098267 7 Li s - 13 1.831252 1 Li pz 11 -1.792372 1 Li px - - Vector 94 Occ=0.000000D+00 E= 4.629367D-01 - MO Center= -4.2D-01, -1.2D+00, -4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.142598 4 H s 32 4.984924 2 H s - 53 2.803971 4 H s 33 2.737267 2 H s - 98 -2.508148 6 Li s 68 -2.328195 5 Li pz - 124 -2.332252 7 Li px 102 2.067198 6 Li s - 141 -1.969152 7 Li dxx 88 -1.948752 5 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.693874D-01 - MO Center= 4.3D-01, 3.2D+00, 4.4D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.413564 1 Li pz 7 1.393811 1 Li px - 131 -1.291887 7 Li s 73 1.272965 5 Li s - 52 -1.266391 4 H s 32 1.210040 2 H s - 127 1.054442 7 Li s 69 -1.017899 5 Li s - 97 -0.698859 6 Li pz 95 0.667826 6 Li px - - Vector 96 Occ=0.000000D+00 E= 4.786412D-01 - MO Center= -4.3D-01, -2.2D-01, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.776941 1 Li dzz 24 3.750130 1 Li dxx - 6 -2.607289 1 Li s 27 2.132441 1 Li dyy - 10 -2.064679 1 Li s 7 1.773775 1 Li px - 9 1.781355 1 Li pz 95 1.646532 6 Li px - 97 1.638164 6 Li pz 98 1.518883 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.992608D-01 - MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.721403 2 H s 52 -4.713862 4 H s - 68 2.154445 5 Li pz 124 -2.135085 7 Li px - 88 1.892143 5 Li dzz 141 -1.879775 7 Li dxx - 131 1.814269 7 Li s 73 -1.797216 5 Li s - 87 -1.259173 5 Li dyz 142 1.244286 7 Li dxy - - Vector 98 Occ=0.000000D+00 E= 5.112125D-01 - MO Center= 1.7D-01, 1.6D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.425805 6 Li s 33 -2.749891 2 H s - 53 -2.743301 4 H s 29 -2.367170 1 Li dzz - 24 -2.344463 1 Li dxx 102 -2.312471 6 Li s - 32 1.812224 2 H s 52 1.805075 4 H s - 8 -1.497206 1 Li py 73 1.482262 5 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781815D+00 - MO Center= -2.8D+00, -5.0D-01, 1.4D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586864 7 Li s 119 0.437435 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781656D+00 - MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586864 5 Li s 61 0.437432 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772538D+00 - MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587260 6 Li s 90 0.435388 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749603D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587223 1 Li s 2 0.433616 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.511034D-01 - MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246682 3 H s 148 0.246246 8 H s - 42 0.190437 3 H s 149 0.187837 8 H s - 40 0.182350 3 H s 147 0.182222 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.877269D-01 - MO Center= 7.0D-02, -1.3D+00, 7.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.296732 2 H s 52 0.294060 4 H s - 94 0.186172 6 Li s 6 0.180396 1 Li s - 31 0.169066 2 H s 51 0.167561 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.595346D-01 - MO Center= 8.4D-02, -1.3D+00, 5.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.329146 4 H s 32 0.326928 2 H s - 51 -0.189263 4 H s 31 0.188024 2 H s - 65 -0.156993 5 Li s 123 0.155983 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.594448D-01 - MO Center= -1.1D+00, -1.4D-01, -9.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 0.429641 7 Li s 127 0.420067 7 Li s - 65 0.417326 5 Li s 69 0.408855 5 Li s - 102 -0.280306 6 Li s 14 0.257713 1 Li s - 98 -0.194767 6 Li s 124 -0.179389 7 Li px - 68 -0.174190 5 Li pz 33 -0.152348 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.556180D-01 - MO Center= -9.0D-01, -5.8D-02, -1.0D+00, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.525445 5 Li s 131 -0.525204 7 Li s - 65 0.430116 5 Li s 123 -0.419018 7 Li s - 69 0.402641 5 Li s 127 -0.392080 7 Li s - 53 -0.211338 4 H s 33 0.207233 2 H s - 68 -0.203198 5 Li pz 124 0.197773 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.454239D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.707735 6 Li s 102 0.367755 6 Li s - 94 0.304800 6 Li s 6 -0.166521 1 Li s - 33 -0.164770 2 H s 53 -0.163701 4 H s - 95 0.154551 6 Li px 97 0.152873 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.286935D-01 - MO Center= -7.4D-01, -2.3D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.226556 1 Li s 10 0.685282 1 Li s - 102 -0.423581 6 Li s 73 -0.360077 5 Li s - 131 -0.357919 7 Li s 33 -0.299264 2 H s - 53 -0.299802 4 H s 6 0.203975 1 Li s - 98 0.204774 6 Li s - - Vector 12 Occ=0.000000D+00 E=-1.161780D-01 - MO Center= -5.5D-01, -7.1D-01, -5.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.245892 5 Li px 130 0.246929 7 Li pz - 14 0.233043 1 Li s 100 -0.205542 6 Li py - 129 -0.168361 7 Li py 71 -0.166238 5 Li py - 6 -0.161170 1 Li s 99 -0.161322 6 Li px - 101 -0.159183 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.072714D-01 - MO Center= -1.2D-01, -5.3D-01, -1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.631537 5 Li s 131 -1.632012 7 Li s - 17 0.605946 1 Li pz 33 0.606078 2 H s - 53 -0.604880 4 H s 15 -0.596435 1 Li px - 101 -0.335381 6 Li pz 99 0.329080 6 Li px - 128 -0.281197 7 Li px 72 0.276456 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.004176D-01 - MO Center= -2.5D-01, -1.3D+00, -2.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.441790 7 Li py 71 0.438835 5 Li py - 53 0.333797 4 H s 33 -0.331059 2 H s - 101 0.306950 6 Li pz 99 -0.303162 6 Li px - 70 -0.220341 5 Li px 130 0.219430 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.605709D-02 - MO Center= 6.4D-01, -5.2D-01, 6.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.200788 6 Li s 14 -1.595983 1 Li s - 43 -0.816249 3 H s 100 0.764343 6 Li py - 150 0.718640 8 H s 103 -0.355697 6 Li px - 105 -0.348844 6 Li pz 104 0.322507 6 Li py - 15 -0.288866 1 Li px 17 -0.276896 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.790994D-02 - MO Center= -1.2D-01, -4.7D-01, -1.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.673635 6 Li s 14 -1.406594 1 Li s - 53 -0.734067 4 H s 33 -0.729062 2 H s - 12 -0.539245 1 Li py 72 0.486551 5 Li pz - 128 0.484669 7 Li px 69 0.459243 5 Li s - 127 0.451434 7 Li s 103 -0.403649 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.484493D-02 - MO Center= 4.8D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.144951 2 H s 53 -1.147351 4 H s - 131 -1.052771 7 Li s 73 1.037198 5 Li s - 101 -0.859917 6 Li pz 99 0.845668 6 Li px - 130 0.482992 7 Li pz 70 -0.479124 5 Li px - 134 0.368600 7 Li pz 74 -0.362921 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.358979D-02 - MO Center= 3.3D-01, -7.7D-01, 3.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.368762 6 Li s 73 -2.136252 5 Li s - 131 -2.131855 7 Li s 150 1.145571 8 H s - 43 -1.004508 3 H s 10 0.867517 1 Li s - 127 -0.855365 7 Li s 69 -0.848447 5 Li s - 104 0.701501 6 Li py 14 0.629147 1 Li s - - Vector 19 Occ=0.000000D+00 E=-6.837479D-02 - MO Center= 1.2D+00, 1.1D+00, 1.2D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.820334 1 Li s 102 -5.995951 6 Li s - 131 -2.459491 7 Li s 73 -2.435404 5 Li s - 10 0.892468 1 Li s 150 -0.877690 8 H s - 103 0.870252 6 Li px 105 0.863805 6 Li pz - 15 0.729642 1 Li px 17 0.720018 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.544705D-02 - MO Center= -3.2D-01, 1.2D+00, -3.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.135192 6 Li s 73 -5.352443 5 Li s - 131 -5.332722 7 Li s 14 2.326670 1 Li s - 43 -1.663090 3 H s 98 1.544590 6 Li s - 150 1.259791 8 H s 103 -1.112529 6 Li px - 105 -1.110025 6 Li pz 76 -1.103533 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.334558D-02 - MO Center= -6.5D-01, -3.1D+00, -6.5D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.110604 1 Li s 102 -2.217526 6 Li s - 33 -1.230653 2 H s 53 -1.232298 4 H s - 10 -1.171939 1 Li s 15 1.175747 1 Li px - 17 1.152686 1 Li pz 98 0.768417 6 Li s - 11 0.556153 1 Li px 13 0.545990 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.043798D-02 - MO Center= 3.8D-01, 1.5D-01, 4.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.983994 7 Li s 73 2.871003 5 Li s - 103 -1.350085 6 Li px 105 1.335088 6 Li pz - 132 -1.258762 7 Li px 76 1.231222 5 Li pz - 99 -0.988361 6 Li px 101 0.992016 6 Li pz - 17 -0.897304 1 Li pz 15 0.867438 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.332794D-02 - MO Center= -1.2D+00, -3.3D-01, -1.2D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.851476 1 Li s 73 -2.706429 5 Li s - 131 -2.705867 7 Li s 102 1.291825 6 Li s - 10 1.148645 1 Li s 134 1.090601 7 Li pz - 74 1.083674 5 Li px 98 1.043669 6 Li s - 16 0.796825 1 Li py 76 -0.762411 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.210136D-02 - MO Center= 2.7D+00, -1.1D+00, 2.6D+00, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.589696 1 Li s 102 -13.919921 6 Li s - 10 3.166583 1 Li s 103 3.067554 6 Li px - 105 3.027925 6 Li pz 98 -2.928123 6 Li s - 15 2.112280 1 Li px 17 2.067473 1 Li pz - 150 -1.482266 8 H s 43 1.446405 3 H s - - Vector 25 Occ=0.000000D+00 E=-5.061861D-02 - MO Center= -1.8D+00, 5.6D-01, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.176322 7 Li s 73 1.103018 5 Li s - 132 -1.097443 7 Li px 76 1.085255 5 Li pz - 72 0.763935 5 Li pz 128 -0.766398 7 Li px - 127 -0.708055 7 Li s 69 0.704498 5 Li s - 53 -0.583323 4 H s 103 -0.577650 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.723200D-02 - MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.601238 1 Li s 102 -8.264583 6 Li s - 10 2.995103 1 Li s 73 -2.734142 5 Li s - 131 -2.603295 7 Li s 15 2.055919 1 Li px - 17 1.956955 1 Li pz 16 1.574688 1 Li py - 74 1.032778 5 Li px 134 1.028747 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.575655D-02 - MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.724931 5 Li s 131 -3.719597 7 Li s - 17 2.790401 1 Li pz 15 -2.733586 1 Li px - 105 -0.867799 6 Li pz 103 0.854412 6 Li px - 134 0.470355 7 Li pz 74 -0.458798 5 Li px - 76 0.365298 5 Li pz 132 -0.357940 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.276510D-02 - MO Center= 7.0D-01, -1.6D+00, 6.4D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.396813 1 Li pz 15 2.297697 1 Li px - 103 -1.537626 6 Li px 105 1.489610 6 Li pz - 133 -1.086389 7 Li py 75 1.068807 5 Li py - 132 -1.029676 7 Li px 76 1.018631 5 Li pz - 127 0.444157 7 Li s 69 -0.433256 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.950283D-02 - MO Center= 7.1D-02, -1.2D+00, 4.5D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.156652 1 Li s 73 -8.120422 5 Li s - 131 -8.074127 7 Li s 16 4.244382 1 Li py - 102 -3.478271 6 Li s 104 1.618791 6 Li py - 17 1.507982 1 Li pz 15 1.497452 1 Li px - 76 -1.401092 5 Li pz 132 -1.353371 7 Li px - - Vector 30 Occ=0.000000D+00 E=-3.859808D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.685112 1 Li s 73 -9.729612 5 Li s - 131 -9.559809 7 Li s 102 7.996394 6 Li s - 16 3.726500 1 Li py 76 -2.391266 5 Li pz - 132 -2.362084 7 Li px 103 -1.339239 6 Li px - 105 -1.323097 6 Li pz 98 1.132270 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.186455D-02 - MO Center= 1.1D-01, -1.3D+00, 1.1D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.529796 1 Li s 73 -16.886414 5 Li s - 131 -16.282944 7 Li s 76 -4.719612 5 Li pz - 132 -4.626425 7 Li px 15 4.130079 1 Li px - 17 3.839046 1 Li pz 104 2.848382 6 Li py - 10 2.251019 1 Li s 98 -1.721973 6 Li s - - Vector 32 Occ=0.000000D+00 E=-3.090708D-02 - MO Center= -2.3D-01, -2.4D+00, -2.4D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -45.716649 7 Li s 73 45.413440 5 Li s - 17 18.141741 1 Li pz 15 -17.841089 1 Li px - 134 6.274507 7 Li pz 74 -6.139546 5 Li px - 75 -5.616579 5 Li py 133 5.596622 7 Li py - 76 5.194488 5 Li pz 132 -5.209468 7 Li px - - Vector 33 Occ=0.000000D+00 E=-2.746356D-02 - MO Center= -9.7D-01, -1.0D+00, -9.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 52.250547 1 Li s 131 -24.081325 7 Li s - 73 -23.945306 5 Li s 134 5.550310 7 Li pz - 74 5.438653 5 Li px 16 5.305744 1 Li py - 102 -3.306105 6 Li s 76 -3.095678 5 Li pz - 132 -3.032254 7 Li px 75 2.226178 5 Li py - - Vector 34 Occ=0.000000D+00 E=-2.716358D-02 - MO Center= 8.7D-02, -5.7D-01, 5.1D-02, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.377022 5 Li s 131 -6.000655 7 Li s - 15 -4.947931 1 Li px 17 4.971652 1 Li pz - 105 -4.052212 6 Li pz 103 3.949771 6 Li px - 74 -3.846711 5 Li px 134 3.775831 7 Li pz - 69 1.140145 5 Li s 127 -1.116819 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.432408D-02 - MO Center= 1.1D+00, -1.1D+00, 1.0D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -47.608332 6 Li s 14 43.356287 1 Li s - 103 8.740366 6 Li px 105 8.600752 6 Li pz - 17 7.611383 1 Li pz 15 7.511705 1 Li px - 73 2.375579 5 Li s 131 1.918188 7 Li s - 150 1.833265 8 H s 43 -1.510214 3 H s - - Vector 36 Occ=0.000000D+00 E=-2.298683D-02 - MO Center= -1.5D+00, 1.5D-01, -1.5D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.710368 5 Li s 131 -18.363909 7 Li s - 76 5.195483 5 Li pz 132 -5.126580 7 Li px - 17 3.156041 1 Li pz 15 -3.136970 1 Li px - 33 -2.641939 2 H s 53 2.615663 4 H s - 105 2.476978 6 Li pz 103 -2.451421 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.210625D-02 - MO Center= -5.0D-02, -7.1D-01, -2.4D-02, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.033525 6 Li s 10 8.682666 1 Li s - 73 -8.105510 5 Li s 131 -7.895887 7 Li s - 14 7.134245 1 Li s 127 -4.237609 7 Li s - 69 -4.209281 5 Li s 12 2.459623 1 Li py - 98 -2.401309 6 Li s 103 -2.065264 6 Li px - - Vector 38 Occ=0.000000D+00 E=-1.921735D-02 - MO Center= -6.3D-01, -8.7D-01, -6.5D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.451405 1 Li s 102 -17.652532 6 Li s - 131 -8.032644 7 Li s 73 -7.633453 5 Li s - 98 -7.240743 6 Li s 17 4.326058 1 Li pz - 15 4.278426 1 Li px 33 3.913588 2 H s - 53 3.918203 4 H s 16 3.751215 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.571359D-02 - MO Center= -4.8D-01, 6.9D-01, -3.8D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.449450 5 Li s 131 -21.314599 7 Li s - 15 -10.366022 1 Li px 17 10.365274 1 Li pz - 127 6.078686 7 Li s 69 -5.978811 5 Li s - 11 4.627923 1 Li px 74 -4.124429 5 Li px - 134 4.066306 7 Li pz 13 -3.982611 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.538218D-02 - MO Center= -1.4D+00, -1.4D-01, -1.5D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.119960 6 Li s 131 -11.817092 7 Li s - 10 -7.700131 1 Li s 73 -6.710551 5 Li s - 98 4.523263 6 Li s 13 -3.340961 1 Li pz - 105 -3.134811 6 Li pz 103 -3.077365 6 Li px - 132 -2.951973 7 Li px 76 -2.498298 5 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.271414D-02 - MO Center= 3.1D-01, 1.4D+00, 3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.146984 1 Li s 73 -18.272682 5 Li s - 131 -18.026912 7 Li s 16 6.339589 1 Li py - 74 4.304356 5 Li px 134 4.305900 7 Li pz - 98 -3.985868 6 Li s 102 -3.148556 6 Li s - 10 2.868593 1 Li s 76 -2.831485 5 Li pz - - Vector 42 Occ=0.000000D+00 E= 6.671142D-04 - MO Center= 2.3D-01, -1.6D+00, 2.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.107612 6 Li s 73 -6.126078 5 Li s - 131 -5.690112 7 Li s 69 -5.051573 5 Li s - 127 -5.043615 7 Li s 98 -4.961335 6 Li s - 10 4.484092 1 Li s 33 3.055365 2 H s - 53 2.998403 4 H s 103 -2.805295 6 Li px - - Vector 43 Occ=0.000000D+00 E= 1.560933D-03 - MO Center= -2.3D-01, 2.3D-01, -2.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.286163 1 Li s 73 -7.433488 5 Li s - 131 -7.393608 7 Li s 102 -2.080593 6 Li s - 76 -1.395136 5 Li pz 132 -1.381759 7 Li px - 134 1.365920 7 Li pz 69 1.343458 5 Li s - 74 1.343685 5 Li px 127 1.349760 7 Li s - - Vector 44 Occ=0.000000D+00 E= 5.107848D-03 - MO Center= -3.9D-01, -2.6D+00, -4.2D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.359425 5 Li s 131 -23.421207 7 Li s - 17 11.353539 1 Li pz 15 -11.160585 1 Li px - 134 3.113092 7 Li pz 74 -3.062468 5 Li px - 53 2.924748 4 H s 33 -2.902519 2 H s - 75 -2.850335 5 Li py 133 2.821922 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.465865D-03 - MO Center= -7.2D-01, -4.0D-01, -7.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.115479 1 Li s 102 -9.792280 6 Li s - 131 -6.478961 7 Li s 73 -6.418641 5 Li s - 15 3.069827 1 Li px 17 3.053106 1 Li pz - 10 -1.959493 1 Li s 76 -1.940942 5 Li pz - 132 -1.926692 7 Li px 103 1.573306 6 Li px - - Vector 46 Occ=0.000000D+00 E= 8.099850D-03 - MO Center= -9.8D-01, -1.7D+00, -9.8D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.948198 5 Li s 131 -13.862987 7 Li s - 17 4.472644 1 Li pz 15 -4.419500 1 Li px - 33 -3.293545 2 H s 53 3.272379 4 H s - 75 -2.298674 5 Li py 133 2.268104 7 Li py - 76 1.637696 5 Li pz 132 -1.587323 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.658484D-02 - MO Center= -6.7D-01, -3.2D-01, -6.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.843816 5 Li s 131 -21.505674 7 Li s - 17 6.414206 1 Li pz 15 -6.332419 1 Li px - 33 -4.361141 2 H s 53 4.287277 4 H s - 76 3.484201 5 Li pz 132 -3.381081 7 Li px - 134 3.261155 7 Li pz 74 -3.244008 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.741406D-02 - MO Center= 5.6D-01, -1.7D+00, 5.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.001860 6 Li s 131 -16.899582 7 Li s - 73 -16.388276 5 Li s 14 10.946068 1 Li s - 98 -8.284292 6 Li s 132 -3.978084 7 Li px - 76 -3.913637 5 Li pz 103 -3.545709 6 Li px - 105 -3.435556 6 Li pz 16 3.166039 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.341611D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.535734 1 Li s 102 -22.873034 6 Li s - 15 4.918430 1 Li px 17 4.833876 1 Li pz - 103 4.007185 6 Li px 105 3.940287 6 Li pz - 10 -3.719290 1 Li s 98 3.405023 6 Li s - 16 2.526893 1 Li py 73 -1.881709 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.798366D-02 - MO Center= -5.4D-01, -6.3D-01, -5.2D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.975821 7 Li s 73 4.876654 5 Li s - 17 3.486623 1 Li pz 15 -3.403361 1 Li px - 33 2.854861 2 H s 53 -2.780922 4 H s - 134 2.135070 7 Li pz 74 -2.113578 5 Li px - 103 1.812743 6 Li px 105 -1.813091 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.994606D-02 - MO Center= -1.5D-01, -1.2D+00, -1.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.801846 7 Li s 73 32.168383 5 Li s - 17 11.185198 1 Li pz 15 -10.863813 1 Li px - 33 4.646414 2 H s 76 4.619129 5 Li pz - 132 -4.633179 7 Li px 53 -4.564947 4 H s - 69 -4.343535 5 Li s 127 4.085636 7 Li s - - Vector 52 Occ=0.000000D+00 E= 3.092244D-02 - MO Center= 2.9D-01, -6.7D-01, 2.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.580606 1 Li s 98 6.468938 6 Li s - 73 -5.300040 5 Li s 131 -3.101588 7 Li s - 127 -2.586549 7 Li s 69 -2.335093 5 Li s - 100 2.290666 6 Li py 99 -2.070808 6 Li px - 101 -1.946978 6 Li pz 16 1.721928 1 Li py - - Vector 53 Occ=0.000000D+00 E= 3.297053D-02 - MO Center= -6.2D-01, -1.7D+00, -6.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 49.322637 1 Li s 102 -16.608378 6 Li s - 73 -16.363043 5 Li s 131 -15.604633 7 Li s - 53 5.002557 4 H s 33 4.813389 2 H s - 16 3.853271 1 Li py 15 3.738802 1 Li px - 17 3.424794 1 Li pz 74 3.093687 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.825308D-02 - MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.582440 1 Li s 73 -13.754984 5 Li s - 131 -13.777016 7 Li s 10 -12.308763 1 Li s - 102 -7.110481 6 Li s 69 4.894228 5 Li s - 127 4.886150 7 Li s 53 -4.815371 4 H s - 33 -4.778593 2 H s 98 4.587229 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.916288D-02 - MO Center= -9.4D-01, -1.1D+00, -9.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.482405 1 Li s 73 -7.592131 5 Li s - 131 -7.601564 7 Li s 98 -5.790016 6 Li s - 10 -3.415945 1 Li s 102 3.306760 6 Li s - 16 3.036921 1 Li py 53 2.732204 4 H s - 33 2.702045 2 H s 12 -2.407391 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.589503D-02 - MO Center= 7.3D-02, -5.9D-01, 6.1D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.748960 5 Li s 131 -8.682170 7 Li s - 53 4.847471 4 H s 33 -4.790333 2 H s - 69 -4.557776 5 Li s 127 4.523253 7 Li s - 17 2.366010 1 Li pz 15 -2.349180 1 Li px - 76 1.895752 5 Li pz 132 -1.863502 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.556057D-02 - MO Center= -6.2D-01, -1.2D+00, -6.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.695891 2 H s 53 7.668024 4 H s - 10 -6.769909 1 Li s 102 2.615771 6 Li s - 11 -2.212396 1 Li px 13 -2.150018 1 Li pz - 94 -1.345509 6 Li s 127 -1.317929 7 Li s - 12 -1.301157 1 Li py 69 -1.253150 5 Li s - - Vector 58 Occ=0.000000D+00 E= 8.100256D-02 - MO Center= 5.2D-01, 3.5D+00, 5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.736325 6 Li s 14 -11.705311 1 Li s - 150 -5.274701 8 H s 43 5.157820 3 H s - 73 -3.578696 5 Li s 131 -3.239861 7 Li s - 103 -3.041249 6 Li px 105 -2.999715 6 Li pz - 149 2.721166 8 H s 42 -2.696860 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.238545D-02 - MO Center= -6.1D-01, -1.3D+00, -5.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 5.866939 7 Li s 73 -5.835997 5 Li s - 69 5.570163 5 Li s 127 -5.554974 7 Li s - 13 4.095007 1 Li pz 11 -3.970609 1 Li px - 15 3.046305 1 Li px 17 -3.030181 1 Li pz - 130 1.961508 7 Li pz 70 -1.927878 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.928438D-02 - MO Center= 1.9D-02, -8.4D-01, -1.1D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.310638 1 Li s 98 -6.253690 6 Li s - 131 -4.735960 7 Li s 73 -4.622628 5 Li s - 10 4.321805 1 Li s 53 3.741104 4 H s - 33 3.693359 2 H s 69 -3.094313 5 Li s - 127 -3.001412 7 Li s 99 1.784705 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.139378D-01 - MO Center= -6.3D-01, -6.7D-01, -6.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.499907 2 H s 53 -2.476220 4 H s - 13 -1.041237 1 Li pz 11 1.018117 1 Li px - 52 0.942143 4 H s 32 -0.934007 2 H s - 83 0.585898 5 Li dxx 146 -0.581004 7 Li dzz - 142 0.439150 7 Li dxy 87 -0.426458 5 Li dyz - - Vector 62 Occ=0.000000D+00 E= 1.211293D-01 - MO Center= -1.4D-01, -1.1D+00, -1.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.830747 1 Li s 53 -2.494238 4 H s - 33 -2.025599 2 H s 14 1.621082 1 Li s - 98 -1.557251 6 Li s 94 1.161327 6 Li s - 11 1.066958 1 Li px 131 -1.071590 7 Li s - 99 0.934458 6 Li px 101 0.861095 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.230580D-01 - MO Center= -2.3D-01, -9.0D-01, -2.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.894825 2 H s 53 -3.572750 4 H s - 13 -1.952071 1 Li pz 11 1.797206 1 Li px - 73 1.522134 5 Li s 131 -1.436963 7 Li s - 69 -1.122904 5 Li s 17 1.116836 1 Li pz - 15 -1.066585 1 Li px 127 1.069269 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.376806D-01 - MO Center= -5.4D-01, -9.3D-01, -5.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.261151 1 Li s 98 -2.442935 6 Li s - 33 2.179040 2 H s 53 2.188824 4 H s - 69 -2.133917 5 Li s 127 -2.125565 7 Li s - 14 1.262485 1 Li s 6 -0.850639 1 Li s - 99 0.823478 6 Li px 101 0.814514 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.459043D-01 - MO Center= -6.7D-01, -7.5D-01, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.823535 5 Li s 131 -3.804248 7 Li s - 33 -3.258815 2 H s 53 3.273472 4 H s - 17 1.667699 1 Li pz 15 -1.641588 1 Li px - 69 -1.473101 5 Li s 127 1.446449 7 Li s - 85 -0.873101 5 Li dxz 143 0.862303 7 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.573434D-01 - MO Center= -5.6D-01, -7.4D-01, -5.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.771912 1 Li s 98 -3.944641 6 Li s - 33 3.129037 2 H s 53 3.084539 4 H s - 69 -1.915474 5 Li s 127 -1.919698 7 Li s - 12 1.263367 1 Li py 84 1.152885 5 Li dxy - 145 1.149466 7 Li dyz 6 -1.129926 1 Li s - - Vector 67 Occ=0.000000D+00 E= 1.703933D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.074417 2 H s 53 -1.076695 4 H s - 142 0.969553 7 Li dxy 87 -0.963286 5 Li dyz - 116 -0.935595 6 Li dyz 113 0.917812 6 Li dxy - 32 0.904632 2 H s 52 -0.898354 4 H s - 73 -0.707146 5 Li s 131 0.685835 7 Li s - - Vector 68 Occ=0.000000D+00 E= 1.874010D-01 - MO Center= -2.0D-01, -7.1D-01, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.637626 6 Li s 14 -2.557260 1 Li s - 10 2.432301 1 Li s 98 -1.839644 6 Li s - 73 -1.045416 5 Li s 131 -1.030466 7 Li s - 87 -1.017141 5 Li dyz 142 -1.019480 7 Li dxy - 103 -0.809203 6 Li px 105 -0.798586 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.063112D-01 - MO Center= 5.9D-02, -1.3D+00, 5.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.795599 1 Li s 33 3.419619 2 H s - 53 3.388007 4 H s 10 3.193053 1 Li s - 69 -3.143035 5 Li s 127 -3.143021 7 Li s - 73 -1.967873 5 Li s 131 -1.928601 7 Li s - 98 -1.685080 6 Li s 114 1.540001 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.201752D-01 - MO Center= -2.4D-01, -1.3D+00, -3.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.268075 7 Li s 53 3.880733 4 H s - 98 -2.595792 6 Li s 14 2.137699 1 Li s - 17 1.978299 1 Li pz 33 -1.851161 2 H s - 73 1.750751 5 Li s 101 1.458193 6 Li pz - 15 -1.441517 1 Li px 69 1.384131 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.201851D-01 - MO Center= -4.9D-04, -1.2D+00, 9.3D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.671434 6 Li s 73 3.954959 5 Li s - 14 -3.933330 1 Li s 33 -3.452037 2 H s - 127 -1.838587 7 Li s 99 -1.673469 6 Li px - 10 1.401656 1 Li s 15 -1.405398 1 Li px - 69 -1.260122 5 Li s 128 -1.122817 7 Li px - - Vector 72 Occ=0.000000D+00 E= 2.395678D-01 - MO Center= -3.2D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.143975 6 Li s 33 -5.568999 2 H s - 53 -5.497306 4 H s 14 -4.198366 1 Li s - 6 1.740608 1 Li s 99 -1.469860 6 Li px - 101 -1.472915 6 Li pz 73 1.379333 5 Li s - 131 1.369555 7 Li s 32 -1.065523 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.436573D-01 - MO Center= -1.5D-02, -1.1D+00, -2.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.472794 4 H s 33 3.302638 2 H s - 131 2.961672 7 Li s 73 -2.902641 5 Li s - 69 2.732660 5 Li s 127 -2.707722 7 Li s - 52 -2.002498 4 H s 32 1.973112 2 H s - 65 1.085913 5 Li s 68 1.083315 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.610515D-01 - MO Center= -9.6D-01, -1.3D+00, -9.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.469257 4 H s 29 -1.415018 1 Li dzz - 24 1.402264 1 Li dxx 32 1.348480 2 H s - 127 0.721710 7 Li s 69 -0.652748 5 Li s - 146 -0.577949 7 Li dzz 83 0.565535 5 Li dxx - 128 0.519649 7 Li px 72 -0.509730 5 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.734119D-01 - MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.230387 2 H s 53 5.222364 4 H s - 94 -4.515292 6 Li s 14 4.215574 1 Li s - 32 4.097663 2 H s 52 4.014429 4 H s - 102 3.707066 6 Li s 73 -3.478538 5 Li s - 131 -3.428135 7 Li s 95 3.051985 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.768277D-01 - MO Center= -6.1D-01, -8.7D-01, -6.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.663739 1 Li s 102 -4.081254 6 Li s - 73 -3.185212 5 Li s 131 -3.188358 7 Li s - 32 1.605668 2 H s 52 1.597479 4 H s - 27 1.198772 1 Li dyy 98 1.177756 6 Li s - 25 1.074151 1 Li dxy 28 1.070272 1 Li dyz - - Vector 77 Occ=0.000000D+00 E= 2.976660D-01 - MO Center= -3.2D-01, -1.1D+00, -3.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.166724 5 Li s 131 -10.100669 7 Li s - 33 -5.455317 2 H s 53 5.473789 4 H s - 32 -4.796533 2 H s 52 4.794464 4 H s - 65 -3.310493 5 Li s 68 -3.278779 5 Li pz - 123 3.251546 7 Li s 124 3.225821 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.028457D-01 - MO Center= -7.1D-02, -1.1D+00, -6.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.191568 1 Li s 102 -8.930164 6 Li s - 10 -6.849762 1 Li s 6 -3.855866 1 Li s - 7 -3.372327 1 Li px 9 -3.369394 1 Li pz - 94 3.276850 6 Li s 131 -3.203674 7 Li s - 73 -2.891891 5 Li s 95 -2.808426 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.266329D-01 - MO Center= -2.8D-01, -5.3D-01, -2.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.552736 6 Li s 131 -3.278410 7 Li s - 73 -3.212484 5 Li s 94 -2.853751 6 Li s - 26 2.751994 1 Li dxz 65 2.642378 5 Li s - 123 2.653593 7 Li s 98 -2.258925 6 Li s - 14 -2.232669 1 Li s 95 2.195574 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.499748D-01 - MO Center= -3.7D-01, -5.4D-01, -5.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.744818 5 Li s 131 -9.263939 7 Li s - 33 3.458118 2 H s 17 3.412047 1 Li pz - 15 -3.374154 1 Li px 32 3.057480 2 H s - 53 -3.059476 4 H s 7 2.736430 1 Li px - 52 -2.634969 4 H s 9 -2.439886 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.502829D-01 - MO Center= -4.2D-02, 1.9D+00, 1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.932120 1 Li s 131 -5.688666 7 Li s - 6 -2.332404 1 Li s 102 -2.055656 6 Li s - 10 -1.753014 1 Li s 73 -1.761658 5 Li s - 53 -1.732758 4 H s 127 1.723607 7 Li s - 52 -1.618574 4 H s 123 1.538886 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.582136D-01 - MO Center= -3.2D-01, -4.7D-01, 8.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.602273 1 Li s 10 -3.426281 1 Li s - 73 -2.839388 5 Li s 6 -2.309130 1 Li s - 131 -2.121221 7 Li s 33 -1.240066 2 H s - 127 1.173839 7 Li s 27 1.134861 1 Li dyy - 26 1.115073 1 Li dxz 69 0.927669 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.594044D-01 - MO Center= -4.4D-01, -9.0D-01, -8.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.377769 7 Li s 73 -2.807581 5 Li s - 53 2.015854 4 H s 33 -1.804176 2 H s - 69 -1.328752 5 Li s 25 1.200760 1 Li dxy - 28 -1.167436 1 Li dyz 127 1.089074 7 Li s - 85 0.970765 5 Li dxz 52 0.860114 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.622920D-01 - MO Center= -7.8D-01, -3.2D-01, -7.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 0.902019 5 Li px 126 -0.898887 7 Li pz - 125 0.847310 7 Li py 9 -0.826703 1 Li pz - 67 -0.828167 5 Li py 7 0.818078 1 Li px - 131 0.803657 7 Li s 73 -0.788500 5 Li s - 121 -0.747196 7 Li py 63 0.736003 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.693621D-01 - MO Center= -4.9D-01, -3.5D-01, -5.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.495739 1 Li s 102 -4.452742 6 Li s - 73 -3.944462 5 Li s 131 -3.952620 7 Li s - 33 -1.608233 2 H s 53 -1.614971 4 H s - 16 1.208994 1 Li py 6 -1.121966 1 Li s - 15 1.012054 1 Li px 17 1.005258 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.764400D-01 - MO Center= -4.0D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.019022 1 Li s 53 2.980295 4 H s - 33 2.964617 2 H s 98 -2.600808 6 Li s - 10 2.107163 1 Li s 6 1.519186 1 Li s - 52 1.297674 4 H s 32 1.285227 2 H s - 102 -1.183867 6 Li s 69 -1.168927 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.824807D-01 - MO Center= 2.9D-01, -1.0D+00, 2.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.655771 2 H s 53 -1.633246 4 H s - 101 -0.612988 6 Li pz 99 0.603017 6 Li px - 31 0.583362 2 H s 51 -0.579285 4 H s - 13 -0.540653 1 Li pz 93 -0.538750 6 Li pz - 91 0.528498 6 Li px 11 0.522684 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.881018D-01 - MO Center= -3.3D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.372205 1 Li s 73 -3.980199 5 Li s - 131 -3.948094 7 Li s 94 -2.765897 6 Li s - 102 2.038134 6 Li s 98 -2.001764 6 Li s - 112 1.838315 6 Li dxx 115 1.839829 6 Li dyy - 117 1.839529 6 Li dzz 7 -1.376458 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.955807D-01 - MO Center= 5.9D-01, -9.1D-01, 5.5D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.224735 1 Li s 102 -2.938465 6 Li s - 96 1.482516 6 Li py 94 -1.070530 6 Li s - 92 -1.055037 6 Li py 100 -0.991416 6 Li py - 65 -0.942659 5 Li s 123 -0.917535 7 Li s - 33 0.810496 2 H s 66 -0.767115 5 Li px - - Vector 90 Occ=0.000000D+00 E= 4.014806D-01 - MO Center= -6.3D-01, -9.8D-01, -6.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -2.763411 1 Li pz 7 2.713673 1 Li px - 53 2.046442 4 H s 126 -2.052977 7 Li pz - 33 -2.023247 2 H s 66 2.017516 5 Li px - 73 -1.975715 5 Li s 146 1.974048 7 Li dzz - 83 -1.947106 5 Li dxx 131 1.944313 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.184466D-01 - MO Center= -7.4D-01, -1.6D+00, -7.4D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.050371 1 Li s 73 -3.190594 5 Li s - 131 -3.194085 7 Li s 26 -2.335348 1 Li dxz - 6 -1.582474 1 Li s 102 -1.398533 6 Li s - 8 -1.120555 1 Li py 10 -1.050102 1 Li s - 114 0.969782 6 Li dxz 95 -0.961988 6 Li px - - Vector 92 Occ=0.000000D+00 E= 4.235124D-01 - MO Center= -2.9D-01, -1.6D+00, -3.0D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.839051 1 Li dxz 7 3.105043 1 Li px - 9 3.023989 1 Li pz 95 2.897005 6 Li px - 97 2.846153 6 Li pz 114 -2.631157 6 Li dxz - 112 -2.174260 6 Li dxx 117 -2.132198 6 Li dzz - 6 1.328117 1 Li s 8 -1.098187 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.482294D-01 - MO Center= -2.6D-01, -1.2D+00, -4.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.580022 2 H s 52 4.149800 4 H s - 14 -3.196323 1 Li s 33 2.953901 2 H s - 68 -2.963481 5 Li pz 53 2.848308 4 H s - 124 -2.568662 7 Li px 88 -2.403568 5 Li dzz - 102 2.392003 6 Li s 95 2.374438 6 Li px - - Vector 94 Occ=0.000000D+00 E= 4.492293D-01 - MO Center= -1.5D-01, -1.1D+00, -2.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.152243 4 H s 7 -4.138563 1 Li px - 9 4.108836 1 Li pz 32 -3.523901 2 H s - 97 2.774692 6 Li pz 69 -2.213325 5 Li s - 127 2.079209 7 Li s 95 -2.065829 6 Li px - 11 1.974084 1 Li px 146 -1.952489 7 Li dzz - - Vector 95 Occ=0.000000D+00 E= 4.676764D-01 - MO Center= -3.9D-01, -3.0D-01, -3.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.877687 1 Li dzz 24 3.855498 1 Li dxx - 6 -2.616547 1 Li s 9 2.337198 1 Li pz - 7 2.315910 1 Li px 10 -2.301307 1 Li s - 27 2.176687 1 Li dyy 32 -2.178628 2 H s - 52 -2.153600 4 H s 98 1.903646 6 Li s - - Vector 96 Occ=0.000000D+00 E= 4.677608D-01 - MO Center= 4.8D-01, 3.4D+00, 5.0D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 1.104937 7 Li s 69 -1.062752 5 Li s - 7 1.001595 1 Li px 9 -0.963458 1 Li pz - 73 0.915758 5 Li s 131 -0.917269 7 Li s - 52 -0.876222 4 H s 32 0.794636 2 H s - 95 0.543000 6 Li px 97 -0.529405 6 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.888263D-01 - MO Center= -1.6D-01, -1.3D+00, -1.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.424433 2 H s 52 -4.414401 4 H s - 68 1.980569 5 Li pz 124 -1.970202 7 Li px - 88 1.778288 5 Li dzz 141 -1.773142 7 Li dxx - 131 1.729966 7 Li s 73 -1.720655 5 Li s - 65 -1.191231 5 Li s 123 1.187508 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.071848D-01 - MO Center= 3.3D-01, 1.9D+00, 3.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.386856 6 Li s 102 -2.576586 6 Li s - 33 -2.505415 2 H s 53 -2.494616 4 H s - 32 1.982818 2 H s 52 1.974429 4 H s - 29 -1.942597 1 Li dzz 24 -1.925274 1 Li dxx - 73 1.516375 5 Li s 131 1.457583 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.903 0.778 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.896 0.779 0.855 0.934 0.975 0.957 0.706 0.854 0.544 0.534 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.653 0.736 0.847 0.729 0.597 0.815 0.830 0.930 0.863 0.831 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 40 38 39 - overlap 0.875 0.879 0.870 0.896 0.887 0.915 0.915 0.862 0.886 0.968 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.952 0.867 0.847 0.724 0.817 0.865 0.873 0.726 0.757 0.881 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 59 58 60 - overlap 0.847 0.872 0.903 0.926 0.944 0.960 0.914 0.969 0.967 0.950 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.957 0.944 0.957 0.972 0.980 0.988 0.989 0.975 0.978 0.865 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 76 75 78 77 79 81 - overlap 0.852 0.948 0.967 0.979 0.963 0.959 0.989 0.977 0.921 0.948 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 82 83 85 87 84 88 89 89 90 - overlap 0.794 0.893 0.741 0.783 0.779 0.709 0.895 0.584 0.789 0.915 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 96 95 97 98 99 100 - overlap 0.763 0.728 0.977 0.880 0.995 0.943 0.996 0.989 0.961 0.960 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.996 0.993 0.999 0.999 0.998 0.996 0.979 0.975 1.000 0.993 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.996 0.938 0.798 0.909 0.632 0.565 0.579 0.618 0.919 0.782 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 123 121 122 126 125 127 128 129 130 - overlap 0.524 0.757 0.889 0.627 0.850 0.648 0.986 0.989 0.983 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.984 0.959 0.983 0.939 0.976 1.000 0.996 0.996 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 147 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.998 0.998 0.997 0.999 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.977 0.976 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47935610 y = -1.40190657 z = -0.48063760 - - moments of inertia (a.u.) - ------------------ - 502.462619758348 -11.553675725945 154.510302571468 - -11.553675725945 629.482726193793 -10.778976581535 - 154.510302571468 -10.778976581535 496.575511665968 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.322760 4.218235 1.194831 -5.090306 - 1 0 1 0 -1.578878 6.870596 5.636498 -14.085972 - 1 0 0 1 0.313154 4.199175 1.212686 -5.098707 - - 2 2 0 0 2.502710 -81.036292 -59.659322 143.198324 - 2 1 1 0 -0.779677 -13.394500 -9.654481 22.269304 - 2 1 0 1 -14.205023 24.554649 27.413834 -66.173506 - 2 0 2 0 -11.111777 -94.815306 -87.137253 170.840782 - 2 0 1 1 -0.866739 -13.372276 -9.706054 22.211591 - 2 0 0 2 3.028109 -82.145027 -60.769141 145.942277 + 1 1 0 0 0.345755 4.204645 1.189620 -5.048510 + 1 0 1 0 -1.601687 6.779314 5.636153 -14.017154 + 1 0 0 1 0.330882 4.173772 1.207998 -5.050887 + + 2 2 0 0 2.566010 -81.303388 -59.865790 143.735189 + 2 1 1 0 -0.731346 -13.012597 -9.530634 21.811885 + 2 1 0 1 -14.440041 25.264934 27.933958 -67.638933 + 2 0 2 0 -11.215223 -94.877809 -87.454885 171.117471 + 2 0 1 1 -0.829894 -12.984227 -9.597343 21.751675 + 2 0 0 2 3.105959 -82.335330 -60.969359 146.410648 Line search: - step= 1.00 grad=-3.9D-05 hess= 3.2D-06 energy= -29.707416 mode=restrict - new step= 4.00 predicted energy= -29.707486 + step= 1.00 grad=-1.2D-04 hess= 4.1D-05 energy= -29.707479 mode=downhill + new step= 1.44 predicted energy= -29.707487 -------- Step 36 @@ -158213,14 +244364,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.00240965 -1.64836461 -0.99756890 - 2 h 1.0000 -1.00361701 -1.36855155 1.23207065 - 3 h 1.0000 0.29331984 3.79456672 0.30932500 - 4 h 1.0000 1.22769943 -1.35424323 -1.02614862 - 5 li 3.0000 1.35473247 -0.50839097 -2.89369966 - 6 li 3.0000 1.13055998 -1.44164585 1.10652425 - 7 li 3.0000 -2.86089838 -0.52471960 1.39860919 - 8 h 1.0000 0.88535980 3.76154120 0.89984757 + 1 li 3.0000 -1.05331284 -1.58152814 -1.04602829 + 2 h 1.0000 -0.99474260 -1.38851512 1.22779944 + 3 h 1.0000 0.28247662 3.81273652 0.29863253 + 4 h 1.0000 1.22205821 -1.37791604 -1.02601689 + 5 li 3.0000 1.41048098 -0.48314963 -2.85926845 + 6 li 3.0000 1.12125379 -1.51112334 1.09685706 + 7 li 3.0000 -2.83133657 -0.49926098 1.45280136 + 8 h 1.0000 0.86786891 3.73894884 0.88418270 Atomic Mass ----------- @@ -158229,13 +244380,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.2086231559 + Effective nuclear repulsion energy (a.u.) 16.1631700718 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -5.1613795806 -14.2410694420 -5.1841056423 + -5.0665117801 -14.0594330207 -5.0688444396 NWChem DFT Module @@ -158269,9 +244420,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -158295,7 +244446,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -158307,1976 +244458,3173 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2402.8 - Time prior to 1st pass: 2402.8 + Time after variat. SCF: 172.6 + Time prior to 1st pass: 172.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7074665670 -4.59D+01 1.59D-04 1.37D-05 2406.6 - 8.33D-05 1.18D-05 - d= 0,ls=0.0,diis 2 -29.7074827601 -1.62D-05 1.57D-04 1.44D-06 2410.2 - 2.20D-05 1.11D-06 - d= 0,ls=0.0,diis 3 -29.7074825227 2.37D-07 6.69D-05 1.08D-06 2413.9 - 9.38D-06 6.69D-07 - d= 0,ls=0.0,diis 4 -29.7074832381 -7.15D-07 3.86D-05 6.40D-07 2417.6 - 4.59D-06 2.67D-07 - d= 0,ls=0.0,diis 5 -29.7074849374 -1.70D-06 1.44D-05 4.69D-08 2421.3 - 2.21D-06 2.38D-08 - d= 0,ls=0.0,diis 6 -29.7074850556 -1.18D-07 2.59D-06 3.16D-09 2425.0 - 8.04D-07 2.30D-09 + d= 0,ls=0.0,diis 1 -29.7074689069 -4.59D+01 5.40D-05 3.99D-06 172.9 + 2.57D-05 3.14D-06 + d= 0,ls=0.0,diis 2 -29.7074708203 -1.91D-06 1.83D-05 7.37D-07 173.1 + 1.08D-05 7.01D-07 + d= 0,ls=0.0,diis 3 -29.7074714594 -6.39D-07 1.11D-05 1.36D-07 173.3 + 3.54D-06 1.36D-07 + d= 0,ls=0.0,diis 4 -29.7074716150 -1.56D-07 9.67D-06 2.05D-08 173.5 + 1.33D-06 1.12D-08 - Total DFT energy = -29.707485055603 - One electron energy = -71.204419465360 - Coulomb energy = 31.122040007821 - Exchange-Corr. energy = -5.833728753930 - Nuclear repulsion energy = 16.208623155866 + Total DFT energy = -29.707471614957 + One electron energy = -71.116420153166 + Coulomb energy = 31.079775302864 + Exchange-Corr. energy = -5.833996836462 + Nuclear repulsion energy = 16.163170071808 - Numeric. integr. density = 14.999999180446 + Numeric. integr. density = 14.999993725083 - Total iterative time = 22.2s + Total iterative time = 0.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782018D+00 - MO Center= -2.9D+00, -5.2D-01, 1.4D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782102D+00 + MO Center= -2.8D+00, -5.0D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587323 7 Li s 119 0.435961 7 Li s + 118 0.587315 7 Li s 119 0.436090 7 Li s + 123 0.087935 7 Li s 131 -0.051829 7 Li s + 73 0.037939 5 Li s 141 -0.037464 7 Li dxx + 146 -0.036731 7 Li dzz 144 -0.035208 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781972D+00 - MO Center= 1.4D+00, -5.1D-01, -2.9D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782026D+00 + MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587333 5 Li s 61 0.435950 5 Li s + 60 0.587309 5 Li s 61 0.436097 5 Li s + 65 0.087768 5 Li s 73 -0.051999 5 Li s + 131 0.038208 7 Li s 88 -0.037516 5 Li dzz + 83 -0.036641 5 Li dxx 86 -0.035214 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773947D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772207D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587376 6 Li s 90 0.435279 6 Li s + 89 0.587362 6 Li s 90 0.435359 6 Li s + 94 0.083483 6 Li s 112 -0.040074 6 Li dxx + 117 -0.039977 6 Li dzz 115 -0.035205 6 Li dyy + 102 -0.032817 6 Li s 73 0.026513 5 Li s + 131 0.026510 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.749258D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750691D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588083 1 Li s 2 0.431252 1 Li s + 1 0.588168 1 Li s 2 0.430963 1 Li s + 6 0.112733 1 Li s 14 -0.056231 1 Li s + 24 -0.049148 1 Li dxx 29 -0.049176 1 Li dzz + 27 -0.044244 1 Li dyy 10 0.034124 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.505626D-01 - MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.508839D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246677 3 H s 148 0.246421 8 H s - 42 0.192683 3 H s 149 0.189706 8 H s - 40 0.182282 3 H s 147 0.182431 8 H s + 41 0.246684 3 H s 148 0.246178 8 H s + 42 0.190461 3 H s 149 0.190875 8 H s + 40 0.182676 3 H s 147 0.182938 8 H s + 14 -0.103412 1 Li s 73 0.050157 5 Li s + 131 0.050362 7 Li s 10 -0.047458 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.909178D-01 - MO Center= 2.0D-02, -1.3D+00, 3.8D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900744D-01 + MO Center= 3.0D-02, -1.3D+00, 2.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265524 2 H s 52 0.261905 4 H s - 94 0.235863 6 Li s 6 0.198136 1 Li s - 31 0.168824 2 H s 51 0.166510 4 H s + 32 0.265544 2 H s 52 0.264583 4 H s + 94 0.231493 6 Li s 6 0.198578 1 Li s + 31 0.167701 2 H s 51 0.167220 4 H s + 30 0.112781 2 H s 50 0.112475 4 H s + 65 0.110689 5 Li s 123 0.110868 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.625024D-01 - MO Center= 4.3D-02, -1.3D+00, 9.5D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.613842D-01 + MO Center= 3.7D-02, -1.3D+00, 2.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.318416 4 H s 32 0.315280 2 H s - 51 -0.188520 4 H s 31 0.186687 2 H s - 65 -0.158055 5 Li s 123 0.156457 7 Li s + 32 0.315246 2 H s 52 -0.315735 4 H s + 31 0.187192 2 H s 51 -0.187570 4 H s + 65 -0.158412 5 Li s 123 0.157865 7 Li s + 30 0.122560 2 H s 50 -0.122826 4 H s + 73 0.069804 5 Li s 131 -0.069953 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.666082D-01 - MO Center= -1.5D+00, -7.1D-01, -1.5D+00, r^2= 9.1D+00 + Vector 8 Occ=1.000000D+00 E=-1.665259D-01 + MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.320601 1 Li s 102 -0.304330 6 Li s - 14 0.254053 1 Li s 65 0.224316 5 Li s - 123 0.222502 7 Li s 6 0.217685 1 Li s - 98 -0.197059 6 Li s + 10 0.308394 1 Li s 102 -0.286312 6 Li s + 14 0.234801 1 Li s 6 0.231399 1 Li s + 65 0.218479 5 Li s 123 0.219206 7 Li s + 98 -0.191540 6 Li s 94 -0.144653 6 Li s + 66 -0.143260 5 Li px 7 -0.141790 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.449030D-01 - MO Center= -1.4D+00, -3.3D-01, -1.4D+00, r^2= 1.6D+01 + Vector 9 Occ=0.000000D+00 E=-1.451626D-01 + MO Center= -1.4D+00, -2.7D-01, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.505689 5 Li s 131 -0.507493 7 Li s - 65 0.314310 5 Li s 123 -0.315772 7 Li s - 127 -0.309230 7 Li s 69 0.306006 5 Li s - 124 0.157499 7 Li px 68 -0.154697 5 Li pz + 73 0.481392 5 Li s 131 -0.481851 7 Li s + 65 0.311581 5 Li s 123 -0.312934 7 Li s + 69 0.300028 5 Li s 127 -0.300645 7 Li s + 124 0.157708 7 Li px 68 -0.154981 5 Li pz + 33 0.138622 2 H s 53 -0.138702 4 H s - Vector 10 Occ=0.000000D+00 E=-1.302095D-01 - MO Center= 6.0D-01, -5.1D-01, 6.1D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.304698D-01 + MO Center= 6.0D-01, -5.1D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.713329 6 Li s 69 0.332790 5 Li s - 127 0.333426 7 Li s 94 0.254305 6 Li s - 98 0.244929 6 Li s 6 -0.233232 1 Li s - 10 -0.233823 1 Li s 14 -0.214051 1 Li s - 130 0.152403 7 Li pz 101 0.150680 6 Li pz + 102 0.716094 6 Li s 69 0.336381 5 Li s + 127 0.334100 7 Li s 14 -0.328949 1 Li s + 98 0.255394 6 Li s 94 0.241295 6 Li s + 6 -0.229543 1 Li s 10 -0.228436 1 Li s + 70 0.154449 5 Li px 130 0.154365 7 Li pz - Vector 11 Occ=0.000000D+00 E=-1.215798D-01 - MO Center= -1.9D-01, -2.3D+00, -2.0D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.210236D-01 + MO Center= -1.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.961213 1 Li s 73 -0.993243 5 Li s - 131 -0.970334 7 Li s 98 0.447113 6 Li s - 102 0.228345 6 Li s 16 0.213509 1 Li py - 10 0.193646 1 Li s 76 -0.186547 5 Li pz - 33 -0.185441 2 H s 53 -0.185602 4 H s + 14 1.862615 1 Li s 73 -0.957641 5 Li s + 131 -0.947521 7 Li s 98 0.452317 6 Li s + 102 0.274045 6 Li s 16 0.191047 1 Li py + 33 -0.189403 2 H s 53 -0.187562 4 H s + 76 -0.180017 5 Li pz 10 0.177501 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.152073D-01 - MO Center= 4.0D-01, -8.1D-01, 3.9D-01, r^2= 2.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.153041D-01 + MO Center= 4.3D-01, -8.3D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.443398 6 Li s 73 -0.554364 5 Li s - 131 -0.548765 7 Li s 14 -0.330208 1 Li s - 99 0.272611 6 Li px 101 0.271717 6 Li pz - 94 0.245585 6 Li s 10 0.234893 1 Li s - 103 -0.193314 6 Li px 105 -0.189359 6 Li pz + 102 1.443893 6 Li s 73 -0.576942 5 Li s + 131 -0.570030 7 Li s 14 -0.277535 1 Li s + 99 0.266650 6 Li px 101 0.264923 6 Li pz + 94 0.234009 6 Li s 10 0.216769 1 Li s + 103 -0.195025 6 Li px 98 0.192414 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.120558D-01 - MO Center= 2.3D-01, -4.2D-01, 2.0D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.124770D-01 + MO Center= 2.3D-01, -4.4D-01, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.152183 7 Li s 73 2.140231 5 Li s - 17 0.738406 1 Li pz 15 -0.724011 1 Li px - 33 0.448770 2 H s 53 -0.449770 4 H s - 70 0.338742 5 Li px 130 -0.338884 7 Li pz - 76 0.317057 5 Li pz 132 -0.316667 7 Li px + 73 2.054715 5 Li s 131 -2.062604 7 Li s + 17 0.703395 1 Li pz 15 -0.692278 1 Li px + 53 -0.445741 4 H s 33 0.442530 2 H s + 70 0.346365 5 Li px 130 -0.345930 7 Li pz + 76 0.292612 5 Li pz 132 -0.290812 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.507256D-02 - MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 2.8D+01 + Vector 14 Occ=0.000000D+00 E=-9.496571D-02 + MO Center= -6.6D-01, -1.5D+00, -6.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.533796 5 Li s 131 -0.535129 7 Li s - 129 -0.439371 7 Li py 71 0.436386 5 Li py - 17 0.310931 1 Li pz 15 -0.305554 1 Li px - 101 0.168125 6 Li pz 99 -0.166832 6 Li px - 133 -0.161146 7 Li py 75 0.159399 5 Li py + 71 0.447075 5 Li py 129 -0.446487 7 Li py + 73 0.381740 5 Li s 131 -0.375097 7 Li s + 17 0.244949 1 Li pz 15 -0.242075 1 Li px + 75 0.180092 5 Li py 133 -0.180660 7 Li py + 99 -0.164805 6 Li px 101 0.164714 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.106070D-02 - MO Center= 5.9D-01, -6.6D-01, 5.8D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.080099D-02 + MO Center= 6.2D-01, -7.1D-01, 6.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.515705 6 Li s 14 2.492265 1 Li s - 100 -0.613848 6 Li py 43 0.583161 3 H s - 150 -0.573783 8 H s 104 -0.518609 6 Li py - 15 0.451088 1 Li px 17 0.438578 1 Li pz - 103 0.393697 6 Li px 105 0.385961 6 Li pz + 14 2.434405 1 Li s 102 -2.339614 6 Li s + 100 -0.621230 6 Li py 43 0.585565 3 H s + 150 -0.586974 8 H s 104 -0.547628 6 Li py + 15 0.429972 1 Li px 17 0.421718 1 Li pz + 103 0.372073 6 Li px 105 0.363255 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.216097D-02 - MO Center= -4.7D-02, -5.7D-01, -5.4D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.185168D-02 + MO Center= -4.0D-02, -5.9D-01, -4.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.828612 1 Li s 53 -0.557294 4 H s - 33 -0.551165 2 H s 102 -0.546910 6 Li s - 98 -0.426105 6 Li s 73 0.390362 5 Li s - 131 0.388146 7 Li s 72 0.373193 5 Li pz - 128 0.374917 7 Li px 100 -0.296829 6 Li py + 14 1.068499 1 Li s 102 -0.642433 6 Li s + 53 -0.553670 4 H s 33 -0.550220 2 H s + 98 -0.369715 6 Li s 72 0.351656 5 Li pz + 128 0.351153 7 Li px 131 0.330793 7 Li s + 73 0.322945 5 Li s 100 -0.305815 6 Li py - Vector 17 Occ=0.000000D+00 E=-7.851830D-02 - MO Center= -5.1D-01, -1.4D-01, -5.0D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.842210D-02 + MO Center= -5.7D-01, -1.3D-01, -5.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.862173 6 Li s 127 0.801767 7 Li s - 69 0.786794 5 Li s 14 -0.754971 1 Li s - 33 -0.691159 2 H s 53 -0.684998 4 H s - 12 0.594529 1 Li py 16 0.575596 1 Li py - 104 -0.534500 6 Li py 128 0.464682 7 Li px + 102 0.912887 6 Li s 127 0.805981 7 Li s + 14 -0.801468 1 Li s 69 0.799832 5 Li s + 33 -0.715807 2 H s 53 -0.693473 4 H s + 12 0.599458 1 Li py 16 0.547108 1 Li py + 128 0.475116 7 Li px 104 -0.465821 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.586305D-02 - MO Center= 7.8D-01, -1.0D+00, 7.5D-01, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.584813D-02 + MO Center= 7.9D-01, -1.1D+00, 7.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.468108 2 H s 53 -1.459897 4 H s - 101 -0.765899 6 Li pz 99 0.755619 6 Li px - 105 -0.615884 6 Li pz 103 0.599118 6 Li px - 72 0.527506 5 Li pz 128 -0.523844 7 Li px - 131 0.521063 7 Li s 73 -0.496807 5 Li s + 53 -1.516988 4 H s 33 1.505921 2 H s + 101 -0.768104 6 Li pz 99 0.755726 6 Li px + 73 -0.606221 5 Li s 131 0.602294 7 Li s + 105 -0.589370 6 Li pz 103 0.572871 6 Li px + 72 0.539516 5 Li pz 128 -0.523555 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.137587D-02 - MO Center= -1.0D+00, -1.6D+00, -9.8D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.115317D-02 + MO Center= -1.2D+00, -1.2D+00, -1.2D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.178164 1 Li s 102 -6.621598 6 Li s - 73 -1.014487 5 Li s 131 -1.012246 7 Li s - 103 0.975508 6 Li px 105 0.956455 6 Li pz - 98 0.778866 6 Li s 15 0.716469 1 Li px - 17 0.697119 1 Li pz 150 -0.658642 8 H s + 14 8.100141 1 Li s 102 -6.852353 6 Li s + 103 1.037325 6 Li px 105 1.022283 6 Li pz + 150 -0.797669 8 H s 16 0.648445 1 Li py + 15 0.625779 1 Li px 98 0.620197 6 Li s + 17 0.605527 1 Li pz 43 0.579565 3 H s - Vector 20 Occ=0.000000D+00 E=-7.019374D-02 - MO Center= -1.2D+00, -9.8D-02, -1.1D+00, r^2= 4.6D+01 + Vector 20 Occ=0.000000D+00 E=-7.039180D-02 + MO Center= -9.3D-01, -3.5D-01, -9.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.585221 1 Li s 73 -4.828443 5 Li s - 131 -4.846114 7 Li s 102 2.416413 6 Li s - 53 -0.952014 4 H s 33 -0.942606 2 H s - 76 -0.933056 5 Li pz 132 -0.927627 7 Li px - 98 0.919095 6 Li s 43 -0.855091 3 H s + 14 7.524467 1 Li s 73 -4.798135 5 Li s + 131 -4.811506 7 Li s 102 1.590286 6 Li s + 98 1.089484 6 Li s 33 -1.077907 2 H s + 53 -1.073340 4 H s 76 -0.924199 5 Li pz + 132 -0.915932 7 Li px 104 0.804677 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.679521D-02 - MO Center= 7.3D-01, -1.7D+00, 8.0D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.665224D-02 + MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.723873 6 Li s 98 -1.118301 6 Li s - 14 -0.915031 1 Li s 150 0.703409 8 H s - 13 0.602202 1 Li pz 127 -0.600201 7 Li s - 11 0.587960 1 Li px 43 -0.581602 3 H s - 69 -0.531408 5 Li s 76 -0.515739 5 Li pz + 102 2.649784 6 Li s 14 -1.670869 1 Li s + 98 -1.058690 6 Li s 150 0.636988 8 H s + 127 -0.606842 7 Li s 69 -0.578131 5 Li s + 13 0.574764 1 Li pz 11 0.568084 1 Li px + 43 -0.510967 3 H s 104 0.491783 6 Li py - Vector 22 Occ=0.000000D+00 E=-6.567760D-02 - MO Center= -2.4D+00, 1.0D+00, -2.4D+00, r^2= 5.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.573853D-02 + MO Center= -2.3D+00, 1.1D+00, -2.3D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.620542 5 Li s 131 -2.581825 7 Li s - 69 -1.377164 5 Li s 127 1.346722 7 Li s - 74 -0.705184 5 Li px 134 0.675775 7 Li pz - 53 0.311568 4 H s 33 -0.306883 2 H s - 11 0.254203 1 Li px 133 -0.236312 7 Li py + 73 3.051469 5 Li s 131 -3.021393 7 Li s + 69 -1.342680 5 Li s 127 1.333391 7 Li s + 74 -0.736347 5 Li px 134 0.723669 7 Li pz + 33 -0.322694 2 H s 53 0.324013 4 H s + 76 0.253497 5 Li pz 132 -0.242459 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.309250D-02 - MO Center= 3.1D-02, 3.3D-01, 9.7D-02, r^2= 4.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.285404D-02 + MO Center= 9.3D-02, 2.4D-01, 1.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.384091 6 Li pz 103 1.355211 6 Li px - 15 -1.104548 1 Li px 17 1.104203 1 Li pz - 73 -1.031082 5 Li s 76 -1.035595 5 Li pz - 132 1.021839 7 Li px 134 0.922828 7 Li pz - 74 -0.878538 5 Li px 131 0.861853 7 Li s + 105 -1.411848 6 Li pz 103 1.378311 6 Li px + 15 -1.061808 1 Li px 17 1.064069 1 Li pz + 76 -1.033674 5 Li pz 132 1.034591 7 Li px + 73 -1.006789 5 Li s 131 0.936358 7 Li s + 134 0.937849 7 Li pz 74 -0.922408 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.038356D-02 - MO Center= -9.9D-01, 5.0D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.010530D-02 + MO Center= -9.9D-01, 5.1D-01, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.699374 1 Li s 73 -5.734118 5 Li s - 131 -5.717958 7 Li s 10 3.465915 1 Li s - 76 -1.665939 5 Li pz 102 1.662519 6 Li s - 132 -1.668923 7 Li px 74 1.421058 5 Li px - 134 1.425155 7 Li pz 69 -1.246305 5 Li s + 14 8.420657 1 Li s 73 -5.019682 5 Li s + 131 -5.022865 7 Li s 10 3.496516 1 Li s + 76 -1.568960 5 Li pz 132 -1.558593 7 Li px + 102 1.487467 6 Li s 134 1.289832 7 Li pz + 74 1.278814 5 Li px 69 -1.235164 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.756750D-02 - MO Center= -5.0D-01, -1.5D+00, -4.9D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.750902D-02 + MO Center= -1.2D-01, -1.5D+00, -1.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.409492 1 Li s 73 -8.347674 5 Li s - 131 -8.289285 7 Li s 102 7.029231 6 Li s - 15 -1.892088 1 Li px 17 -1.897003 1 Li pz - 74 1.749991 5 Li px 134 1.751066 7 Li pz - 16 1.567583 1 Li py 76 -1.183430 5 Li pz + 14 9.757320 1 Li s 73 -7.767433 5 Li s + 131 -7.759451 7 Li s 102 5.605453 6 Li s + 134 1.663587 7 Li pz 74 1.644455 5 Li px + 15 -1.469841 1 Li px 17 -1.433653 1 Li pz + 16 1.379518 1 Li py 76 -1.118899 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.507384D-02 - MO Center= 2.6D-01, -4.8D-01, 2.8D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.501838D-02 + MO Center= -6.5D-02, -3.6D-01, -5.0D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.577788 6 Li s 14 -13.982852 1 Li s - 131 -4.239438 7 Li s 73 -4.141104 5 Li s - 103 -4.107235 6 Li px 105 -4.081503 6 Li pz - 15 -3.473609 1 Li px 17 -3.313700 1 Li pz - 10 -3.140421 1 Li s 98 2.654170 6 Li s + 102 22.321206 6 Li s 14 -12.871104 1 Li s + 131 -4.697314 7 Li s 73 -4.594080 5 Li s + 103 -4.020397 6 Li px 105 -3.976533 6 Li pz + 15 -3.406020 1 Li px 17 -3.268717 1 Li pz + 10 -2.911516 1 Li s 98 2.643087 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.357898D-02 - MO Center= -1.1D+00, -3.3D+00, -1.1D+00, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.327685D-02 + MO Center= -1.2D+00, -3.1D+00, -1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.283183 5 Li s 131 5.119583 7 Li s - 17 -4.977033 1 Li pz 15 4.841732 1 Li px - 103 -1.690890 6 Li px 105 1.640858 6 Li pz - 74 1.068329 5 Li px 134 -1.043167 7 Li pz - 72 0.775987 5 Li pz 128 -0.777962 7 Li px + 73 -4.812430 5 Li s 17 -4.775890 1 Li pz + 15 4.650869 1 Li px 131 4.645529 7 Li s + 103 -1.708582 6 Li px 105 1.675857 6 Li pz + 74 1.093800 5 Li px 134 -1.056644 7 Li pz + 69 0.837816 5 Li s 127 -0.837736 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.049777D-02 - MO Center= -6.2D-02, -1.4D+00, -7.7D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-4.996324D-02 + MO Center= -1.2D-01, -1.5D+00, -1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.593774 1 Li pz 15 4.447064 1 Li px - 73 -4.460411 5 Li s 131 4.282877 7 Li s - 133 -1.612572 7 Li py 75 1.598210 5 Li py - 103 -1.173080 6 Li px 105 1.104701 6 Li pz - 132 -0.996709 7 Li px 76 0.977152 5 Li pz + 73 -4.680687 5 Li s 17 -4.644235 1 Li pz + 15 4.524033 1 Li px 131 4.542977 7 Li s + 133 -1.575560 7 Li py 75 1.559315 5 Li py + 103 -1.121299 6 Li px 105 1.074395 6 Li pz + 132 -1.044209 7 Li px 76 1.024290 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.710829D-02 - MO Center= -1.9D-01, -1.4D+00, -2.0D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.648904D-02 + MO Center= -1.9D-01, -1.5D+00, -1.9D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.586867 6 Li s 73 -5.948701 5 Li s - 131 -5.796521 7 Li s 14 2.224435 1 Li s - 76 -2.040330 5 Li pz 132 -2.039154 7 Li px - 103 -1.496423 6 Li px 98 1.470473 6 Li s - 105 -1.464316 6 Li pz 16 1.306939 1 Li py + 102 8.618220 6 Li s 73 -5.882578 5 Li s + 131 -5.789193 7 Li s 14 3.128406 1 Li s + 76 -1.968452 5 Li pz 132 -1.976819 7 Li px + 16 1.484332 1 Li py 98 1.388733 6 Li s + 103 -1.301218 6 Li px 105 -1.276604 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.399955D-02 - MO Center= -6.5D-01, -2.0D+00, -6.5D-01, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.360645D-02 + MO Center= -6.3D-01, -2.0D+00, -6.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.038583 1 Li s 102 -12.458837 6 Li s - 73 -10.023907 5 Li s 131 -9.812537 7 Li s - 16 5.826136 1 Li py 15 3.768732 1 Li px - 17 3.674221 1 Li pz 103 2.086269 6 Li px - 105 2.046095 6 Li pz 10 1.936255 1 Li s + 14 33.332512 1 Li s 131 -11.039007 7 Li s + 73 -10.977469 5 Li s 102 -10.537266 6 Li s + 16 5.664347 1 Li py 15 3.719149 1 Li px + 17 3.736445 1 Li pz 76 -1.995358 5 Li pz + 132 -1.957743 7 Li px 10 1.856565 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.727211D-02 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.647493D-02 + MO Center= 1.2D-01, -1.6D+00, 1.5D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.541998 6 Li s 131 -5.254384 7 Li s - 73 -4.160931 5 Li s 132 -2.718623 7 Li px - 104 2.634378 6 Li py 76 -2.607667 5 Li pz - 10 1.853787 1 Li s 98 -1.730961 6 Li s - 16 -1.554253 1 Li py 17 1.515399 1 Li pz + 102 8.894842 6 Li s 73 -3.286080 5 Li s + 131 -3.026710 7 Li s 14 -2.875195 1 Li s + 104 2.569369 6 Li py 76 -2.448014 5 Li pz + 132 -2.448190 7 Li px 16 -1.919855 1 Li py + 10 1.543144 1 Li s 98 -1.517544 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.668271D-02 - MO Center= -5.9D-01, -1.4D+00, -5.8D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.547813D-02 + MO Center= -5.6D-01, -1.3D+00, -6.1D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.389372 5 Li s 131 -44.613806 7 Li s - 17 18.830094 1 Li pz 15 -18.669089 1 Li px - 74 -7.115692 5 Li px 134 7.114045 7 Li pz - 75 -5.374547 5 Li py 133 5.263160 7 Li py - 76 4.725098 5 Li pz 132 -4.459468 7 Li px + 73 43.386577 5 Li s 131 -43.184078 7 Li s + 17 18.442072 1 Li pz 15 -18.190137 1 Li px + 74 -7.338989 5 Li px 134 7.360413 7 Li pz + 75 -4.959512 5 Li py 133 4.900493 7 Li py + 76 3.933129 5 Li pz 132 -3.833217 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.287163D-02 - MO Center= -1.3D+00, -1.6D+00, -4.0D-01, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.294392D-02 + MO Center= -8.5D-01, -1.5D+00, -7.4D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 70.441004 1 Li s 73 -30.930646 5 Li s - 131 -30.019229 7 Li s 102 -8.228202 6 Li s - 16 7.137686 1 Li py 134 6.611856 7 Li pz - 74 5.863158 5 Li px 76 -4.874568 5 Li pz - 132 -4.344327 7 Li px 17 3.057338 1 Li pz + 14 64.038247 1 Li s 131 -30.137022 7 Li s + 73 -29.658629 5 Li s 134 6.255600 7 Li pz + 16 6.176658 1 Li py 74 6.039814 5 Li px + 76 -4.597257 5 Li pz 132 -4.545434 7 Li px + 102 -3.070842 6 Li s 17 2.852424 1 Li pz - Vector 34 Occ=0.000000D+00 E=-3.281346D-02 - MO Center= 2.2D+00, -1.8D+00, 1.3D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.198329D-02 + MO Center= 2.0D+00, -1.9D+00, 1.9D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.669582 1 Li s 131 -8.796090 7 Li s - 105 4.290366 6 Li pz 103 -3.967204 6 Li px - 74 2.870974 5 Li px 132 -2.079803 7 Li px - 53 -1.368605 4 H s 99 1.261437 6 Li px - 33 1.232666 2 H s 101 -1.149542 6 Li pz + 103 4.129620 6 Li px 105 -4.122613 6 Li pz + 131 3.261972 7 Li s 73 -2.597743 5 Li s + 74 -2.135945 5 Li px 134 2.011035 7 Li pz + 53 1.429175 4 H s 33 -1.405788 2 H s + 101 1.276676 6 Li pz 99 -1.265206 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.883138D-02 - MO Center= -8.1D-01, -8.9D-01, -8.6D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.873671D-02 + MO Center= -1.2D+00, -9.8D-01, -1.1D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.139830 1 Li s 102 -42.777369 6 Li s - 17 8.221130 1 Li pz 15 7.638812 1 Li px - 105 7.380002 6 Li pz 103 7.341495 6 Li px - 131 -4.113596 7 Li s 10 2.144102 1 Li s - 127 -2.067767 7 Li s 69 -2.033729 5 Li s + 14 50.643902 1 Li s 102 -37.044107 6 Li s + 73 -9.159544 5 Li s 15 8.541626 1 Li px + 17 6.890744 1 Li pz 103 6.750636 6 Li px + 105 6.205810 6 Li pz 131 -4.089901 7 Li s + 69 -2.336025 5 Li s 127 -2.223287 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.843298D-02 - MO Center= -1.6D+00, 3.1D-01, -1.5D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.836887D-02 + MO Center= -1.5D+00, 1.8D-01, -1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.972441 7 Li s 73 35.604464 5 Li s - 15 -10.723002 1 Li px 17 10.581165 1 Li pz - 132 -6.981742 7 Li px 76 6.937701 5 Li pz - 134 4.282225 7 Li pz 74 -4.100588 5 Li px - 75 -3.876865 5 Li py 133 3.875085 7 Li py + 131 -38.182693 7 Li s 73 37.399961 5 Li s + 17 11.970093 1 Li pz 15 -10.766474 1 Li px + 132 -6.965866 7 Li px 76 6.928519 5 Li pz + 134 4.770002 7 Li pz 74 -4.547238 5 Li px + 75 -4.091939 5 Li py 133 4.085529 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.511141D-02 - MO Center= 6.4D-01, -1.2D-01, 6.8D-01, r^2= 6.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.488173D-02 + MO Center= 6.1D-01, -1.2D-01, 5.8D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.763638 6 Li s 10 9.334308 1 Li s - 14 -9.080381 1 Li s 98 -3.739301 6 Li s - 127 -3.663831 7 Li s 69 -3.604025 5 Li s - 73 -3.594448 5 Li s 131 -3.525542 7 Li s - 103 -3.358967 6 Li px 105 -3.326489 6 Li pz + 102 16.725762 6 Li s 14 -15.021014 1 Li s + 10 8.934839 1 Li s 103 -3.461548 6 Li px + 105 -3.429102 6 Li pz 69 -3.397816 5 Li s + 127 -3.394937 7 Li s 98 -3.205568 6 Li s + 15 -2.659132 1 Li px 17 -2.611213 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.217585D-02 - MO Center= -6.9D-01, -5.9D-01, -7.0D-01, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.164541D-02 + MO Center= 2.8D-01, -8.1D-01, 2.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.178006 6 Li s 73 -19.948332 5 Li s - 131 -19.419093 7 Li s 14 18.017796 1 Li s - 10 -5.207400 1 Li s 76 -4.440784 5 Li pz - 103 -4.411690 6 Li px 105 -4.370668 6 Li pz - 132 -4.307743 7 Li px 16 3.903580 1 Li py + 102 27.982600 6 Li s 73 -18.279152 5 Li s + 131 -17.680007 7 Li s 14 8.872074 1 Li s + 103 -5.511404 6 Li px 105 -5.444423 6 Li pz + 10 -4.551487 1 Li s 76 -4.105851 5 Li pz + 132 -3.975084 7 Li px 16 3.235629 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.097779D-02 - MO Center= 9.6D-01, -3.3D-01, 9.4D-01, r^2= 4.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.016194D-02 + MO Center= 7.8D-01, -1.0D-01, 7.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.648307 6 Li s 14 -10.096819 1 Li s - 98 7.235219 6 Li s 53 -2.983166 4 H s - 33 -2.955043 2 H s 99 -2.952069 6 Li px - 101 -2.925876 6 Li pz 10 -2.311395 1 Li s - 43 2.272103 3 H s 17 -1.819693 1 Li pz + 102 18.475256 6 Li s 14 -15.141712 1 Li s + 98 7.597610 6 Li s 99 -3.162717 6 Li px + 101 -3.105477 6 Li pz 10 -3.065099 1 Li s + 33 -2.743423 2 H s 53 -2.741972 4 H s + 43 2.682559 3 H s 17 -2.587457 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.731494D-02 - MO Center= -3.8D-01, 1.2D+00, -3.8D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.692847D-02 + MO Center= -2.8D-01, 1.2D+00, -2.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.487305 7 Li s 73 17.957254 5 Li s - 17 8.098412 1 Li pz 15 -7.943158 1 Li px - 69 -6.403327 5 Li s 127 6.356825 7 Li s - 13 -4.465339 1 Li pz 11 4.405249 1 Li px - 134 3.432465 7 Li pz 74 -3.268637 5 Li px + 131 -17.597801 7 Li s 73 17.303255 5 Li s + 17 7.621577 1 Li pz 15 -7.511437 1 Li px + 69 -6.318547 5 Li s 127 6.303096 7 Li s + 13 -4.307913 1 Li pz 11 4.219940 1 Li px + 134 3.514671 7 Li pz 74 -3.417997 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.495856D-02 - MO Center= 1.0D+00, 1.5D+00, 1.0D+00, r^2= 5.0D+01 + Vector 41 Occ=0.000000D+00 E=-1.492535D-02 + MO Center= 7.6D-01, 1.5D+00, 7.5D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.723019 1 Li s 102 -16.980186 6 Li s - 73 -9.795234 5 Li s 131 -9.652449 7 Li s - 16 4.593830 1 Li py 98 -3.590529 6 Li s - 74 2.973429 5 Li px 134 2.954425 7 Li pz - 103 2.917077 6 Li px 105 2.902201 6 Li pz + 14 37.365937 1 Li s 73 -12.969192 5 Li s + 131 -12.846859 7 Li s 102 -12.200948 6 Li s + 16 4.743422 1 Li py 74 3.417549 5 Li px + 134 3.413195 7 Li pz 98 -2.940975 6 Li s + 103 2.116888 6 Li px 105 2.106704 6 Li pz - Vector 42 Occ=0.000000D+00 E= 3.353630D-03 - MO Center= -3.9D-01, -2.0D+00, -3.8D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.984015D-03 + MO Center= -4.6D-01, -2.0D+00, -4.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.179866 5 Li s 131 -22.169623 7 Li s - 17 11.336509 1 Li pz 15 -10.902145 1 Li px - 133 3.233718 7 Li py 75 -3.133856 5 Li py - 134 2.964735 7 Li pz 74 -2.911571 5 Li px - 33 -2.366437 2 H s 53 2.118526 4 H s + 73 21.293270 5 Li s 131 -21.345769 7 Li s + 17 10.958725 1 Li pz 15 -10.556644 1 Li px + 134 3.079058 7 Li pz 133 3.043582 7 Li py + 74 -3.027949 5 Li px 75 -2.933280 5 Li py + 33 -2.634580 2 H s 53 2.413875 4 H s - Vector 43 Occ=0.000000D+00 E= 3.551856D-03 - MO Center= -1.5D-01, -5.3D-01, -1.5D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 4.362033D-03 + MO Center= 6.6D-02, -8.2D-01, 2.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.001409 1 Li s 102 -8.653518 6 Li s - 73 -4.315808 5 Li s 69 3.851828 5 Li s - 127 3.706476 7 Li s 10 -3.100571 1 Li s - 15 2.598252 1 Li px 131 -2.007201 7 Li s - 128 1.961825 7 Li px 72 1.894250 5 Li pz + 102 10.734724 6 Li s 14 -8.983740 1 Li s + 69 -4.481409 5 Li s 127 -4.331810 7 Li s + 10 3.994426 1 Li s 15 -2.387323 1 Li px + 53 2.371688 4 H s 33 2.113931 2 H s + 98 -2.054255 6 Li s 128 -1.953723 7 Li px - Vector 44 Occ=0.000000D+00 E= 7.098080D-03 - MO Center= 4.4D-01, -2.4D+00, 3.9D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 7.041946D-03 + MO Center= 7.4D-02, -2.2D+00, 7.4D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.770197 1 Li s 131 -16.052590 7 Li s - 73 -15.697240 5 Li s 102 15.058937 6 Li s - 98 -7.570237 6 Li s 10 4.450846 1 Li s - 33 3.637967 2 H s 53 3.582299 4 H s - 76 -3.444946 5 Li pz 132 -3.414248 7 Li px + 14 17.659049 1 Li s 73 -14.510342 5 Li s + 131 -14.223866 7 Li s 102 12.908053 6 Li s + 98 -7.102463 6 Li s 76 -3.352036 5 Li pz + 33 3.322245 2 H s 132 -3.301018 7 Li px + 10 3.279980 1 Li s 53 3.275557 4 H s - Vector 45 Occ=0.000000D+00 E= 1.135418D-02 - MO Center= 4.2D-02, 8.6D-01, 3.4D-02, r^2= 3.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.161461D-02 + MO Center= 1.1D-01, 8.9D-01, 7.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.722510 1 Li s 102 -14.699254 6 Li s - 131 -6.520702 7 Li s 73 -6.470868 5 Li s - 10 -5.017270 1 Li s 98 4.488625 6 Li s - 103 2.950948 6 Li px 105 2.907085 6 Li pz - 15 2.695028 1 Li px 17 2.681305 1 Li pz + 14 27.433789 1 Li s 102 -10.880046 6 Li s + 73 -8.778770 5 Li s 131 -8.531594 7 Li s + 10 -4.416889 1 Li s 98 3.709686 6 Li s + 15 2.763470 1 Li px 17 2.604950 1 Li pz + 103 2.364547 6 Li px 105 2.348530 6 Li pz - Vector 46 Occ=0.000000D+00 E= 1.347857D-02 - MO Center= -1.1D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.370318D-02 + MO Center= -1.2D+00, -2.2D+00, -1.1D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.690713 1 Li pz 11 1.655744 1 Li px - 105 -1.503568 6 Li pz 103 1.444993 6 Li px - 131 1.256474 7 Li s 15 -1.232377 1 Li px - 73 -1.229530 5 Li s 17 1.220580 1 Li pz - 72 -0.910164 5 Li pz 128 0.904669 7 Li px + 73 2.544331 5 Li s 131 -2.192908 7 Li s + 13 1.789918 1 Li pz 11 -1.744315 1 Li px + 105 1.675844 6 Li pz 103 -1.622954 6 Li px + 33 -1.044650 2 H s 53 1.016192 4 H s + 17 -1.001078 1 Li pz 15 0.971079 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.982029D-02 - MO Center= -3.3D-01, -1.4D+00, -1.4D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.853005D-02 + MO Center= -2.1D-01, -1.4D+00, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.453869 5 Li s 131 -11.516676 7 Li s - 14 -7.489048 1 Li s 33 -7.113601 2 H s - 53 6.279781 4 H s 15 -4.576611 1 Li px - 127 3.444977 7 Li s 76 3.168191 5 Li pz - 69 -2.975030 5 Li s 17 2.656384 1 Li pz + 131 -11.102525 7 Li s 73 10.996922 5 Li s + 33 -6.764372 2 H s 53 6.749975 4 H s + 127 3.368956 7 Li s 69 -3.341208 5 Li s + 15 -2.637993 1 Li px 17 2.630828 1 Li pz + 132 -2.085448 7 Li px 76 2.071467 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.988508D-02 - MO Center= -9.6D-01, -7.1D-01, -1.1D+00, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 2.020871D-02 + MO Center= -1.0D+00, -5.6D-01, -1.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.687102 1 Li s 131 -14.083455 7 Li s - 73 -7.202423 5 Li s 102 -6.942122 6 Li s - 10 -4.814196 1 Li s 17 4.724699 1 Li pz - 16 3.954158 1 Li py 53 3.214382 4 H s - 132 -3.214007 7 Li px 15 3.002363 1 Li px + 14 28.157266 1 Li s 131 -10.422833 7 Li s + 73 -10.281571 5 Li s 102 -6.071454 6 Li s + 10 -4.996307 1 Li s 15 3.968576 1 Li px + 17 3.974210 1 Li pz 16 3.479072 1 Li py + 76 -2.576283 5 Li pz 132 -2.577510 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.681367D-02 - MO Center= -1.2D-01, -1.2D+00, -6.5D-02, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.650524D-02 + MO Center= -9.5D-03, -1.2D+00, -5.3D-04, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.928901 6 Li s 14 -17.381286 1 Li s - 98 -9.326312 6 Li s 131 -4.198796 7 Li s - 73 -4.123030 5 Li s 103 -3.992102 6 Li px - 105 -3.820613 6 Li pz 10 3.479009 1 Li s - 127 3.270905 7 Li s 69 3.237910 5 Li s + 102 24.844012 6 Li s 14 -14.687693 1 Li s + 98 -9.728772 6 Li s 73 -5.391377 5 Li s + 131 -5.380462 7 Li s 103 -3.970892 6 Li px + 105 -3.892561 6 Li pz 10 3.826294 1 Li s + 69 3.069306 5 Li s 127 3.026020 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.691462D-02 - MO Center= -2.9D-01, -8.3D-01, -3.6D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.763963D-02 + MO Center= -2.7D-01, -8.0D-01, -2.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.009498 6 Li pz 101 -1.969583 6 Li pz - 99 1.813509 6 Li px 103 -1.796932 6 Li px - 74 1.364228 5 Li px 134 -1.341158 7 Li pz - 69 -1.286502 5 Li s 72 -1.280429 5 Li pz - 128 1.247893 7 Li px 73 1.213813 5 Li s + 105 2.015819 6 Li pz 103 -1.974028 6 Li px + 101 -1.930291 6 Li pz 99 1.872328 6 Li px + 74 1.351804 5 Li px 134 -1.334801 7 Li pz + 128 1.319287 7 Li px 69 -1.299282 5 Li s + 72 -1.302867 5 Li pz 127 1.296786 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.215140D-02 - MO Center= -3.2D-01, -8.0D-01, -3.3D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.248560D-02 + MO Center= -3.2D-01, -8.1D-01, -3.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.927349 7 Li s 102 4.871818 6 Li s - 73 -4.840159 5 Li s 14 4.732712 1 Li s - 98 3.502624 6 Li s 10 -2.215857 1 Li s - 100 1.958255 6 Li py 43 1.728967 3 H s - 72 -1.598818 5 Li pz 128 -1.597917 7 Li px + 102 5.005255 6 Li s 131 -4.572071 7 Li s + 73 -4.352744 5 Li s 14 3.635732 1 Li s + 98 3.423630 6 Li s 100 1.979983 6 Li py + 10 -1.928025 1 Li s 43 1.688069 3 H s + 72 -1.608660 5 Li pz 128 -1.602801 7 Li px - Vector 52 Occ=0.000000D+00 E= 3.922534D-02 - MO Center= -6.0D-01, -6.4D-01, -5.7D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.980582D-02 + MO Center= -5.5D-01, -5.7D-01, -5.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.725957 7 Li s 73 32.433840 5 Li s - 17 11.705798 1 Li pz 15 -11.427876 1 Li px - 69 -4.705849 5 Li s 127 4.655031 7 Li s - 134 4.425976 7 Li pz 76 4.386467 5 Li pz - 132 -4.369493 7 Li px 74 -4.280188 5 Li px + 73 34.213721 5 Li s 131 -33.919782 7 Li s + 17 12.108056 1 Li pz 15 -11.962635 1 Li px + 69 -4.873075 5 Li s 127 4.870341 7 Li s + 74 -4.793653 5 Li px 134 4.816585 7 Li pz + 76 4.442091 5 Li pz 132 -4.345195 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.141553D-02 - MO Center= -5.6D-01, -2.2D+00, -6.0D-01, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.167882D-02 + MO Center= -7.0D-01, -2.2D+00, -6.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.044276 1 Li s 73 -14.406795 5 Li s - 131 -13.914241 7 Li s 102 -13.018218 6 Li s - 53 4.402742 4 H s 33 4.244359 2 H s - 98 -3.556277 6 Li s 10 -3.408980 1 Li s - 16 3.177728 1 Li py 15 2.830477 1 Li px + 14 41.562254 1 Li s 131 -14.864599 7 Li s + 73 -14.236536 5 Li s 102 -11.769122 6 Li s + 33 3.829941 2 H s 53 3.772746 4 H s + 10 -3.660730 1 Li s 98 -3.257977 6 Li s + 17 3.032483 1 Li pz 134 2.968306 7 Li pz - Vector 54 Occ=0.000000D+00 E= 5.153754D-02 - MO Center= -5.7D-01, -1.0D+00, -5.7D-01, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.059140D-02 + MO Center= -8.9D-01, -7.4D-01, -8.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.084773 6 Li s 98 5.754846 6 Li s - 33 -5.000381 2 H s 53 -4.993451 4 H s - 10 3.135361 1 Li s 14 2.977203 1 Li s - 12 2.810015 1 Li py 99 -1.709372 6 Li px - 73 1.683053 5 Li s 101 -1.679159 6 Li pz + 14 -6.379341 1 Li s 10 5.937595 1 Li s + 131 5.771680 7 Li s 73 5.544975 5 Li s + 102 -5.228537 6 Li s 98 4.932012 6 Li s + 53 -3.713138 4 H s 33 -3.653972 2 H s + 12 3.037490 1 Li py 127 -2.665578 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.226754D-02 - MO Center= -6.5D-01, -1.4D+00, -6.6D-01, r^2= 2.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.208997D-02 + MO Center= -3.3D-01, -1.6D+00, -3.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.365251 1 Li s 131 -12.508801 7 Li s - 73 -12.420331 5 Li s 10 -11.445629 1 Li s - 69 5.767142 5 Li s 127 5.747171 7 Li s - 53 -4.691869 4 H s 33 -4.578577 2 H s - 16 2.963511 1 Li py 98 2.753784 6 Li s + 14 23.568337 1 Li s 73 -11.010150 5 Li s + 131 -11.029197 7 Li s 10 -9.694747 1 Li s + 33 -5.830139 2 H s 53 -5.818547 4 H s + 69 5.042815 5 Li s 127 5.041592 7 Li s + 98 4.125230 6 Li s 16 2.249979 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.757125D-02 - MO Center= 5.6D-02, -5.9D-01, 4.7D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.717047D-02 + MO Center= 1.2D-01, -6.8D-01, 9.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.711913 7 Li s 73 10.656702 5 Li s - 53 4.622967 4 H s 33 -4.477987 2 H s - 127 4.342329 7 Li s 69 -4.302133 5 Li s - 15 -2.800044 1 Li px 17 2.808717 1 Li pz - 76 2.371157 5 Li pz 132 -2.361163 7 Li px + 73 9.876365 5 Li s 131 -9.739536 7 Li s + 33 -4.680891 2 H s 53 4.631723 4 H s + 69 -3.985026 5 Li s 127 3.909198 7 Li s + 17 2.458538 1 Li pz 15 -2.433579 1 Li px + 76 2.230503 5 Li pz 132 -2.190567 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.581396D-02 - MO Center= -6.9D-01, -1.4D+00, -6.8D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.418372D-02 + MO Center= -7.1D-01, -1.4D+00, -7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.022463 2 H s 53 7.007522 4 H s - 102 6.481931 6 Li s 14 -5.652182 1 Li s - 10 -5.544334 1 Li s 11 -2.670004 1 Li px - 13 -2.608617 1 Li pz 127 -2.259724 7 Li s - 69 -2.188158 5 Li s 94 -1.356258 6 Li s + 33 7.280372 2 H s 53 7.266563 4 H s + 10 -5.499772 1 Li s 102 5.224523 6 Li s + 14 -4.998715 1 Li s 11 -2.578054 1 Li px + 13 -2.504259 1 Li pz 127 -2.082701 7 Li s + 69 -2.043290 5 Li s 94 -1.352665 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.116687D-02 - MO Center= 1.7D-02, 2.1D+00, 2.3D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 8.091862D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.811228 6 Li s 73 -7.916123 5 Li s - 14 -5.350939 1 Li s 150 -4.270876 8 H s - 43 4.114743 3 H s 127 -3.399066 7 Li s - 17 -3.171069 1 Li pz 69 2.776872 5 Li s - 103 -2.384242 6 Li px 11 -2.264333 1 Li px + 73 6.906328 5 Li s 131 -6.781399 7 Li s + 69 -5.889490 5 Li s 127 5.888875 7 Li s + 13 -4.084918 1 Li pz 11 3.992801 1 Li px + 17 3.381119 1 Li pz 15 -3.305897 1 Li px + 130 -2.141867 7 Li pz 70 2.110701 5 Li px - Vector 59 Occ=0.000000D+00 E= 8.120274D-02 - MO Center= -3.4D-01, 1.6D-01, -5.3D-01, r^2= 2.3D+01 + Vector 59 Occ=0.000000D+00 E= 8.230562D-02 + MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.863364 6 Li s 131 -8.421280 7 Li s - 69 -5.035471 5 Li s 127 4.613535 7 Li s - 15 -3.689210 1 Li px 13 -3.520693 1 Li pz - 14 -3.491282 1 Li s 11 3.327433 1 Li px - 73 3.199317 5 Li s 150 -2.736829 8 H s + 102 17.110214 6 Li s 14 -8.175586 1 Li s + 150 -5.157333 8 H s 43 5.003139 3 H s + 73 -4.411911 5 Li s 131 -4.318061 7 Li s + 103 -2.733933 6 Li px 149 2.740864 8 H s + 42 -2.716419 3 H s 105 -2.714797 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.322471D-02 - MO Center= 1.6D-01, -7.4D-01, 1.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.299561D-02 + MO Center= 2.0D-01, -8.3D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.834403 1 Li s 98 -6.520368 6 Li s - 10 5.108433 1 Li s 131 -4.375900 7 Li s - 73 -4.234575 5 Li s 33 2.621596 2 H s - 53 2.627399 4 H s 69 -2.610517 5 Li s - 127 -2.560424 7 Li s 102 -2.364668 6 Li s + 14 10.160524 1 Li s 98 -6.348705 6 Li s + 10 4.842657 1 Li s 131 -4.267112 7 Li s + 73 -4.189774 5 Li s 53 2.937825 4 H s + 33 2.906234 2 H s 69 -2.744082 5 Li s + 127 -2.675608 7 Li s 99 2.007463 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.101784D-01 - MO Center= -6.4D-01, -7.0D-01, -6.2D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.085987D-01 + MO Center= -5.9D-01, -7.0D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.805992 7 Li s 73 1.756727 5 Li s - 33 1.397447 2 H s 53 -1.369766 4 H s - 52 1.037492 4 H s 32 -1.025635 2 H s - 13 -0.854751 1 Li pz 11 0.838108 1 Li px - 15 -0.693777 1 Li px 17 0.690571 1 Li pz + 131 -1.963342 7 Li s 73 1.908166 5 Li s + 33 1.436181 2 H s 53 -1.441624 4 H s + 32 -1.057853 2 H s 52 1.062833 4 H s + 13 -0.854853 1 Li pz 11 0.833311 1 Li px + 15 -0.742152 1 Li px 17 0.738482 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.196281D-01 - MO Center= -1.7D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.194659D-01 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.632460 1 Li s 53 2.961818 4 H s - 102 -2.725312 6 Li s 33 2.619406 2 H s - 69 -1.223406 5 Li s 127 -1.213613 7 Li s - 94 -1.031269 6 Li s 15 0.863985 1 Li px - 17 0.814657 1 Li pz 68 -0.775671 5 Li pz + 14 4.047910 1 Li s 53 2.848178 4 H s + 33 2.799715 2 H s 102 -2.708612 6 Li s + 69 -1.122145 5 Li s 127 -1.126757 7 Li s + 94 -1.063237 6 Li s 15 0.826551 1 Li px + 10 -0.808190 1 Li s 17 0.800500 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.264197D-01 - MO Center= -4.7D-02, -1.1D+00, -6.4D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.276450D-01 + MO Center= -5.4D-02, -1.1D+00, -6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.121810 2 H s 53 -4.900639 4 H s - 13 -1.561904 1 Li pz 11 1.495900 1 Li px - 123 -0.663903 7 Li s 124 -0.653175 7 Li px - 65 0.636327 5 Li s 52 0.631808 4 H s - 95 0.633263 6 Li px 32 -0.615048 2 H s + 33 4.909311 2 H s 53 -4.854307 4 H s + 13 -1.497612 1 Li pz 11 1.464191 1 Li px + 97 -0.651355 6 Li pz 65 0.646548 5 Li s + 123 -0.647365 7 Li s 95 0.643613 6 Li px + 124 -0.621303 7 Li px 68 0.616215 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.456937D-01 - MO Center= -5.5D-01, -9.7D-01, -5.5D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.451095D-01 + MO Center= -5.3D-01, -9.5D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.695203 1 Li s 53 1.486366 4 H s - 33 1.462063 2 H s 98 -1.379765 6 Li s - 127 -1.251223 7 Li s 69 -1.241405 5 Li s - 6 -0.801008 1 Li s 9 -0.631437 1 Li pz - 7 -0.626411 1 Li px 86 0.623915 5 Li dyy + 33 1.673554 2 H s 53 1.672355 4 H s + 98 -1.613679 6 Li s 10 1.541835 1 Li s + 69 -1.231708 5 Li s 127 -1.227207 7 Li s + 6 -0.762821 1 Li s 99 0.655766 6 Li px + 101 0.648067 6 Li pz 86 0.602860 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.532397D-01 - MO Center= -7.1D-01, -7.5D-01, -6.8D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.517843D-01 + MO Center= -6.7D-01, -7.5D-01, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.405560 5 Li s 131 -4.384597 7 Li s - 53 3.101785 4 H s 33 -3.079759 2 H s - 17 1.988109 1 Li pz 15 -1.952367 1 Li px - 69 -1.366067 5 Li s 127 1.344854 7 Li s - 85 -0.837987 5 Li dxz 13 -0.832138 1 Li pz + 73 4.136670 5 Li s 131 -4.099840 7 Li s + 33 -3.269920 2 H s 53 3.246990 4 H s + 17 1.870655 1 Li pz 15 -1.841207 1 Li px + 69 -1.510076 5 Li s 127 1.501489 7 Li s + 13 -0.882922 1 Li pz 11 0.872642 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.685070D-01 - MO Center= -5.7D-01, -7.8D-01, -5.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.669478D-01 + MO Center= -5.3D-01, -7.6D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.696815 1 Li s 98 -3.739353 6 Li s - 33 2.764419 2 H s 53 2.716474 4 H s - 69 -1.792776 5 Li s 127 -1.796236 7 Li s - 12 1.155792 1 Li py 84 1.122512 5 Li dxy - 145 1.122676 7 Li dyz 6 -0.919672 1 Li s + 10 4.289839 1 Li s 98 -3.530308 6 Li s + 33 2.814295 2 H s 53 2.800584 4 H s + 69 -1.726415 5 Li s 127 -1.728383 7 Li s + 102 1.206648 6 Li s 84 1.102220 5 Li dxy + 145 1.093614 7 Li dyz 12 1.034132 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.747157D-01 - MO Center= 1.8D-01, -1.0D+00, 1.5D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.757659D-01 + MO Center= 1.6D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.945593 6 Li dyz 113 -0.926836 6 Li dxy - 87 0.879413 5 Li dyz 142 -0.883576 7 Li dxy - 131 0.871288 7 Li s 73 -0.857056 5 Li s - 84 0.626141 5 Li dxy 53 0.608056 4 H s - 13 0.604820 1 Li pz 145 -0.605316 7 Li dyz + 116 0.927545 6 Li dyz 113 -0.912244 6 Li dxy + 142 -0.893310 7 Li dxy 87 0.882150 5 Li dyz + 131 0.747718 7 Li s 73 -0.729839 5 Li s + 33 -0.612134 2 H s 84 0.602140 5 Li dxy + 145 -0.598433 7 Li dyz 13 0.583305 1 Li pz - Vector 68 Occ=0.000000D+00 E= 1.965509D-01 - MO Center= -1.3D-01, -8.2D-01, -1.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.964512D-01 + MO Center= -1.7D-01, -8.1D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.221169 6 Li s 10 3.682090 1 Li s - 14 -3.148261 1 Li s 98 -2.723807 6 Li s - 33 1.664055 2 H s 53 1.654346 4 H s - 69 -1.103824 5 Li s 127 -1.100305 7 Li s - 73 -0.962115 5 Li s 131 -0.942004 7 Li s + 102 4.742728 6 Li s 14 -3.681711 1 Li s + 10 3.435215 1 Li s 98 -2.385731 6 Li s + 33 1.488519 2 H s 53 1.482530 4 H s + 69 -0.963562 5 Li s 127 -0.952052 7 Li s + 11 0.891748 1 Li px 6 -0.876112 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.110384D-01 - MO Center= 4.8D-02, -1.3D+00, 4.2D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.103930D-01 + MO Center= 7.4D-02, -1.4D+00, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.631562 1 Li s 33 3.931023 2 H s - 53 3.930163 4 H s 69 -3.297047 5 Li s - 127 -3.286160 7 Li s 10 2.427394 1 Li s - 73 -2.363501 5 Li s 131 -2.357337 7 Li s - 98 -1.551397 6 Li s 114 1.486223 6 Li dxz + 14 6.075427 1 Li s 33 4.433376 2 H s + 53 4.400151 4 H s 69 -3.077704 5 Li s + 127 -3.077427 7 Li s 73 -2.475166 5 Li s + 131 -2.453281 7 Li s 98 -2.337556 6 Li s + 10 2.240192 1 Li s 114 1.572499 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.204865D-01 - MO Center= 3.7D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.213011D-01 + MO Center= 3.9D-01, -1.2D+00, 3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.329074 1 Li s 98 -5.995118 6 Li s - 73 -3.213409 5 Li s 131 -3.195087 7 Li s - 33 2.993683 2 H s 53 2.899263 4 H s - 99 1.539123 6 Li px 101 1.519518 6 Li pz - 69 1.174053 5 Li s 127 1.153420 7 Li s + 98 -5.862142 6 Li s 14 5.410405 1 Li s + 131 -3.273467 7 Li s 73 -3.189229 5 Li s + 53 2.578523 4 H s 33 2.517761 2 H s + 69 1.510047 5 Li s 99 1.503143 6 Li px + 101 1.497580 6 Li pz 127 1.499077 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.256424D-01 - MO Center= -3.9D-01, -1.2D+00, -3.9D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.252947D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.857049 5 Li s 131 -2.827435 7 Li s - 33 -2.492220 2 H s 53 2.425248 4 H s - 17 1.847141 1 Li pz 15 -1.818251 1 Li px - 69 1.167299 5 Li s 127 -1.162359 7 Li s - 145 -0.978084 7 Li dyz 84 0.970607 5 Li dxy + 73 2.733410 5 Li s 131 -2.664677 7 Li s + 33 -2.227646 2 H s 53 2.209335 4 H s + 17 1.809444 1 Li pz 15 -1.793092 1 Li px + 127 -1.193109 7 Li s 69 1.153970 5 Li s + 84 0.977231 5 Li dxy 145 -0.980501 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.460844D-01 - MO Center= -4.8D-01, -1.3D+00, 3.9D-02, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.440583D-01 + MO Center= -3.3D-01, -1.2D+00, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.931596 2 H s 98 -3.288515 6 Li s - 73 -2.479883 5 Li s 32 2.184060 2 H s - 14 1.792574 1 Li s 127 -1.692948 7 Li s - 9 -1.484124 1 Li pz 131 1.453008 7 Li s - 69 1.433009 5 Li s 6 -1.288566 1 Li s + 98 -5.470262 6 Li s 33 5.290826 2 H s + 53 5.215883 4 H s 14 2.515269 1 Li s + 6 -1.897077 1 Li s 99 1.336135 6 Li px + 101 1.325124 6 Li pz 9 -0.964828 1 Li pz + 7 -0.951690 1 Li px 114 0.950030 6 Li dxz - Vector 73 Occ=0.000000D+00 E= 2.462249D-01 - MO Center= 4.3D-03, -1.3D+00, -5.1D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.462276D-01 + MO Center= -1.9D-01, -1.2D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.257505 4 H s 98 -4.167643 6 Li s - 131 -2.353582 7 Li s 14 2.197436 1 Li s - 52 2.024001 4 H s 33 1.758352 2 H s - 6 -1.564841 1 Li s 7 -1.465854 1 Li px - 69 -1.444223 5 Li s 99 1.341106 6 Li px + 53 -3.646800 4 H s 33 3.574142 2 H s + 73 -2.218497 5 Li s 131 2.206931 7 Li s + 32 2.194320 2 H s 52 -2.194545 4 H s + 69 1.982684 5 Li s 127 -1.974328 7 Li s + 97 -1.150566 6 Li pz 95 1.139346 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.623792D-01 - MO Center= -8.3D-01, -1.2D+00, -8.2D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.606546D-01 + MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.513499 4 H s 32 -1.444999 2 H s - 29 1.345320 1 Li dzz 24 -1.335305 1 Li dxx - 127 -0.763742 7 Li s 69 0.728423 5 Li s - 128 -0.590641 7 Li px 72 0.582850 5 Li pz - 83 -0.578617 5 Li dxx 146 0.580414 7 Li dzz + 52 -1.282036 4 H s 32 1.247307 2 H s + 24 1.211391 1 Li dxx 29 -1.210764 1 Li dzz + 127 0.943878 7 Li s 69 -0.923478 5 Li s + 128 0.651350 7 Li px 72 -0.644059 5 Li pz + 83 0.631878 5 Li dxx 146 -0.634667 7 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.723154D-01 - MO Center= -4.3D-01, -1.0D+00, -4.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.699390D-01 + MO Center= -4.4D-01, -1.0D+00, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.925868 1 Li s 102 -5.017424 6 Li s - 33 -2.045672 2 H s 53 -2.006945 4 H s - 131 -1.957390 7 Li s 73 -1.935285 5 Li s - 10 1.756275 1 Li s 25 1.217487 1 Li dxy - 98 1.211169 6 Li s 28 1.204291 1 Li dyz + 14 9.092320 1 Li s 102 -4.710393 6 Li s + 131 -2.163008 7 Li s 73 -2.144998 5 Li s + 33 -1.435866 2 H s 53 -1.411897 4 H s + 10 1.393849 1 Li s 25 1.288228 1 Li dxy + 28 1.278488 1 Li dyz 113 1.053443 6 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.855757D-01 - MO Center= 3.4D-01, -9.3D-01, 3.5D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.855077D-01 + MO Center= 2.0D-01, -9.5D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.297017 1 Li s 94 -4.958155 6 Li s - 33 4.416645 2 H s 53 4.391225 4 H s - 73 -4.240614 5 Li s 32 4.111541 2 H s - 131 -4.117066 7 Li s 52 4.004737 4 H s - 102 3.931250 6 Li s 95 3.382116 6 Li px + 14 5.899289 1 Li s 33 4.658311 2 H s + 53 4.649700 4 H s 94 -4.357225 6 Li s + 32 4.186296 2 H s 52 4.152250 4 H s + 73 -3.992314 5 Li s 131 -4.005538 7 Li s + 102 2.934787 6 Li s 10 -2.896673 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.080337D-01 - MO Center= -3.2D-02, -1.2D+00, -3.9D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.110825D-01 + MO Center= 3.3D-02, -1.1D+00, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.228101 1 Li s 102 -9.369003 6 Li s - 10 -6.637917 1 Li s 6 -3.912285 1 Li s - 94 3.443278 6 Li s 7 -3.410923 1 Li px - 9 -3.297460 1 Li pz 98 3.260025 6 Li s - 73 -3.165245 5 Li s 97 -2.924020 6 Li pz + 14 13.349664 1 Li s 102 -8.606010 6 Li s + 10 -6.548185 1 Li s 94 3.741081 6 Li s + 6 -3.597323 1 Li s 98 3.469234 6 Li s + 7 -3.128073 1 Li px 9 -3.121996 1 Li pz + 95 -2.950517 6 Li px 97 -2.757336 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.125698D-01 - MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+01 + Vector 78 Occ=0.000000D+00 E= 3.119011D-01 + MO Center= -1.3D-01, -1.2D+00, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.040963 7 Li s 73 7.650073 5 Li s - 53 6.076884 4 H s 33 -5.804323 2 H s - 52 5.214201 4 H s 32 -5.068201 2 H s - 68 -3.278254 5 Li pz 124 3.237096 7 Li px - 123 3.213183 7 Li s 65 -3.169823 5 Li s + 73 7.234791 5 Li s 131 -7.090101 7 Li s + 33 -5.900543 2 H s 53 5.866918 4 H s + 32 -5.169831 2 H s 52 5.163476 4 H s + 68 -3.136462 5 Li pz 65 -3.114425 5 Li s + 97 3.099308 6 Li pz 124 3.078938 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.415409D-01 - MO Center= -4.1D-02, -2.7D-01, -4.3D-02, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.439704D-01 + MO Center= 1.2D-01, -2.6D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.895825 6 Li s 73 -3.329776 5 Li s - 131 -3.309083 7 Li s 65 2.960054 5 Li s - 123 2.937590 7 Li s 10 -2.922198 1 Li s - 26 2.928615 1 Li dxz 94 -2.327806 6 Li s - 69 2.055113 5 Li s 127 2.044022 7 Li s + 102 7.747494 6 Li s 131 -3.258318 7 Li s + 73 -3.208142 5 Li s 26 2.768204 1 Li dxz + 123 2.762004 7 Li s 65 2.743526 5 Li s + 94 -2.714003 6 Li s 10 -2.235281 1 Li s + 98 -2.112073 6 Li s 95 1.995976 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.547750D-01 - MO Center= 2.6D-02, 1.7D+00, 5.4D-03, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.548973D-01 + MO Center= -2.4D-02, 1.6D+00, -6.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.747835 1 Li s 73 -4.095720 5 Li s - 131 -3.894122 7 Li s 6 -2.842979 1 Li s - 102 -2.353212 6 Li s 10 -2.274795 1 Li s - 69 1.971123 5 Li s 127 1.922159 7 Li s - 65 1.791344 5 Li s 33 -1.733294 2 H s + 14 9.496291 1 Li s 73 -4.392503 5 Li s + 131 -4.378082 7 Li s 6 -2.722729 1 Li s + 10 -2.204983 1 Li s 127 2.036517 7 Li s + 69 2.003429 5 Li s 65 1.890131 5 Li s + 123 1.892530 7 Li s 33 -1.771785 2 H s - Vector 81 Occ=0.000000D+00 E= 3.591305D-01 - MO Center= -7.6D-01, -9.4D-01, -7.5D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.565824D-01 + MO Center= -7.8D-01, -9.0D-01, -7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.022621 7 Li s 73 5.950554 5 Li s - 9 -2.266548 1 Li pz 17 2.244953 1 Li pz - 7 2.213560 1 Li px 15 -2.202639 1 Li px - 28 -1.931875 1 Li dyz 25 1.896241 1 Li dxy - 127 1.837596 7 Li s 69 -1.810255 5 Li s + 73 5.783304 5 Li s 131 -5.706411 7 Li s + 17 2.199565 1 Li pz 15 -2.159807 1 Li px + 9 -2.055463 1 Li pz 7 2.007640 1 Li px + 69 -1.879576 5 Li s 127 1.847930 7 Li s + 28 -1.788529 1 Li dyz 25 1.766828 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.673145D-01 - MO Center= -4.7D-01, -2.8D-01, -2.3D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.674924D-01 + MO Center= -2.2D-01, -2.0D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.804212 1 Li s 10 -2.828206 1 Li s - 6 -2.375271 1 Li s 98 1.763294 6 Li s - 102 -1.626430 6 Li s 33 -1.350659 2 H s - 27 1.296213 1 Li dyy 123 -1.194421 7 Li s - 53 -1.163400 4 H s 73 -1.152599 5 Li s + 10 2.817821 1 Li s 6 2.264796 1 Li s + 98 -1.899731 6 Li s 14 -1.860747 1 Li s + 53 1.364626 4 H s 33 1.308610 2 H s + 27 -1.298687 1 Li dyy 102 1.190985 6 Li s + 65 1.091544 5 Li s 123 1.070249 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.697026D-01 - MO Center= -3.4D-01, -6.2D-01, -5.6D-01, r^2= 1.9D+01 + Vector 83 Occ=0.000000D+00 E= 3.701257D-01 + MO Center= -4.2D-01, -5.4D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.584008 7 Li s 73 8.460075 5 Li s - 17 2.564033 1 Li pz 15 -2.471602 1 Li px - 53 -2.366763 4 H s 33 2.225390 2 H s - 9 -1.930985 1 Li pz 65 -1.898423 5 Li s - 7 1.840571 1 Li px 123 1.811164 7 Li s + 73 9.559571 5 Li s 131 -9.591464 7 Li s + 17 2.918896 1 Li pz 15 -2.890537 1 Li px + 33 2.233459 2 H s 53 -2.213099 4 H s + 123 2.136844 7 Li s 65 -2.061396 5 Li s + 9 -1.751212 1 Li pz 7 1.723707 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.826481D-01 - MO Center= -1.2D-01, -7.6D-01, -2.5D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.818853D-01 + MO Center= -3.1D-01, -9.3D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.459445 1 Li s 102 -4.064176 6 Li s - 131 -3.638857 7 Li s 73 -3.591158 5 Li s - 52 1.588212 4 H s 32 1.520576 2 H s - 98 -1.273162 6 Li s 16 1.130485 1 Li py - 94 -0.992959 6 Li s 15 0.902078 1 Li px + 14 12.330724 1 Li s 102 -4.053225 6 Li s + 131 -4.025297 7 Li s 73 -4.001617 5 Li s + 32 1.593940 2 H s 52 1.563431 4 H s + 94 -1.287503 6 Li s 16 1.146263 1 Li py + 98 -1.097763 6 Li s 15 1.036346 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.852593D-01 - MO Center= 1.1D-01, -1.0D+00, 2.1D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.862123D-01 + MO Center= -8.3D-03, -8.9D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.296945 5 Li s 131 -1.014739 7 Li s - 33 0.936775 2 H s 53 -0.899811 4 H s - 31 0.584547 2 H s 32 -0.556440 2 H s - 51 -0.551520 4 H s 101 -0.531021 6 Li pz - 93 -0.523604 6 Li pz 126 0.523063 7 Li pz + 131 -1.808423 7 Li s 73 1.769455 5 Li s + 33 1.119063 2 H s 53 -1.095324 4 H s + 9 0.687837 1 Li pz 7 -0.676488 1 Li px + 66 -0.673097 5 Li px 126 0.663859 7 Li pz + 17 0.610009 1 Li pz 141 -0.605133 7 Li dxx - Vector 86 Occ=0.000000D+00 E= 3.913886D-01 - MO Center= -3.8D-01, -2.0D-01, -3.5D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.934499D-01 + MO Center= -1.4D-01, -4.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.992759 7 Li s 73 2.787953 5 Li s - 7 -1.425013 1 Li px 65 -1.360808 5 Li s - 9 1.347462 1 Li pz 123 1.325283 7 Li s - 83 1.253940 5 Li dxx 146 -1.232472 7 Li dzz - 66 -1.146195 5 Li px 126 1.149259 7 Li pz + 73 1.804720 5 Li s 131 -1.771627 7 Li s + 9 1.140307 1 Li pz 7 -1.107440 1 Li px + 66 -1.016697 5 Li px 126 1.007701 7 Li pz + 65 -0.998638 5 Li s 146 -0.997355 7 Li dzz + 83 0.990864 5 Li dxx 123 0.986218 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.946833D-01 - MO Center= -2.2D-01, -1.4D+00, -2.4D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.949980D-01 + MO Center= -3.8D-01, -1.2D+00, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.639856 1 Li s 73 -3.416308 5 Li s - 131 -3.259886 7 Li s 53 -2.997228 4 H s - 33 -2.959014 2 H s 94 -2.430047 6 Li s - 112 2.344887 6 Li dxx 117 2.342489 6 Li dzz - 115 1.970032 6 Li dyy 9 -1.794916 1 Li pz + 14 4.780713 1 Li s 131 -2.744461 7 Li s + 73 -2.729983 5 Li s 33 -2.563302 2 H s + 53 -2.555894 4 H s 94 -2.306709 6 Li s + 112 1.870876 6 Li dxx 117 1.868115 6 Li dzz + 115 1.726338 6 Li dyy 69 1.374338 5 Li s - Vector 88 Occ=0.000000D+00 E= 4.000264D-01 - MO Center= -2.3D-02, -2.6D-01, -2.3D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.992179D-01 + MO Center= -2.4D-02, -2.9D-01, 6.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.418734 1 Li s 98 -1.946725 6 Li s - 33 1.881238 2 H s 53 1.859069 4 H s - 94 -1.745222 6 Li s 73 -1.489506 5 Li s - 131 -1.489131 7 Li s 102 -1.175089 6 Li s - 96 0.898701 6 Li py 26 0.802885 1 Li dxz + 33 2.346591 2 H s 53 2.328554 4 H s + 14 2.014934 1 Li s 98 -1.803203 6 Li s + 94 -1.219828 6 Li s 26 1.054690 1 Li dxz + 96 0.858324 6 Li py 125 0.824145 7 Li py + 67 0.817505 5 Li py 127 -0.769797 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.060800D-01 - MO Center= -4.9D-02, -1.1D+00, -8.3D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.056956D-01 + MO Center= 5.3D-02, -1.1D+00, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.071843 1 Li s 102 -3.897374 6 Li s - 98 1.260717 6 Li s 96 1.075607 6 Li py - 6 -1.032332 1 Li s 53 -1.021906 4 H s - 33 -1.008282 2 H s 123 -0.959772 7 Li s - 10 -0.952049 1 Li s 65 -0.946410 5 Li s + 14 5.799741 1 Li s 102 -3.486011 6 Li s + 6 -1.322184 1 Li s 10 -1.247428 1 Li s + 33 -1.142789 2 H s 53 -1.147304 4 H s + 96 1.122720 6 Li py 7 -1.098309 1 Li px + 73 -1.079310 5 Li s 9 -1.071556 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.214786D-01 - MO Center= -8.1D-01, -1.0D+00, -8.0D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.219063D-01 + MO Center= -7.7D-01, -9.7D-01, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.765739 1 Li pz 7 2.676257 1 Li px - 53 2.395058 4 H s 33 -2.379534 2 H s - 146 1.896464 7 Li dzz 83 -1.875011 5 Li dxx - 126 -1.793232 7 Li pz 13 1.761695 1 Li pz - 66 1.757003 5 Li px 11 -1.725530 1 Li px + 9 -2.677766 1 Li pz 7 2.613818 1 Li px + 33 -2.206405 2 H s 53 2.186326 4 H s + 146 1.924521 7 Li dzz 83 -1.908456 5 Li dxx + 126 -1.885925 7 Li pz 66 1.870195 5 Li px + 13 1.627750 1 Li pz 11 -1.603990 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.312270D-01 - MO Center= -3.4D-02, -1.4D+00, -3.4D-02, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.266165D-01 + MO Center= -3.4D-02, -1.4D+00, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.551601 1 Li s 26 -4.464401 1 Li dxz - 7 -3.305271 1 Li px 95 -3.191539 6 Li px - 9 -3.172438 1 Li pz 97 -3.134958 6 Li pz - 114 2.850247 6 Li dxz 112 2.450450 6 Li dxx - 117 2.403637 6 Li dzz 6 -2.173299 1 Li s + 14 4.670191 1 Li s 26 -4.230755 1 Li dxz + 7 -3.088995 1 Li px 95 -3.064434 6 Li px + 9 -3.005298 1 Li pz 97 -3.013231 6 Li pz + 114 2.675971 6 Li dxz 112 2.579196 6 Li dxx + 117 2.535588 6 Li dzz 131 -2.274418 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.473350D-01 - MO Center= -7.8D-01, -1.7D+00, -7.7D-01, r^2= 7.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.460597D-01 + MO Center= -8.4D-01, -1.6D+00, -8.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.479449 1 Li s 73 -2.680761 5 Li s - 131 -2.691604 7 Li s 32 -2.214908 2 H s - 52 -2.176922 4 H s 8 -1.908212 1 Li py - 102 -1.907148 6 Li s 26 1.299738 1 Li dxz - 6 -1.192856 1 Li s 68 1.149885 5 Li pz + 14 6.778133 1 Li s 73 -2.572653 5 Li s + 131 -2.585363 7 Li s 32 -2.090910 2 H s + 52 -2.046061 4 H s 8 -1.960793 1 Li py + 102 -1.441779 6 Li s 26 1.265736 1 Li dxz + 4 1.129557 1 Li py 12 1.116846 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.562793D-01 - MO Center= -7.1D-02, -1.1D+00, -7.9D-02, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.599264D-01 + MO Center= -5.3D-02, -8.8D-01, -7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.694750 2 H s 52 -4.711405 4 H s - 9 -4.068744 1 Li pz 7 3.966538 1 Li px - 97 -2.557748 6 Li pz 95 2.477054 6 Li px - 69 2.069678 5 Li s 127 -2.033387 7 Li s - 13 1.904668 1 Li pz 11 -1.870682 1 Li px + 32 4.578580 2 H s 52 -4.200935 4 H s + 9 -3.992107 1 Li pz 7 3.868145 1 Li px + 95 2.510717 6 Li px 97 -2.416437 6 Li pz + 127 -2.217237 7 Li s 69 2.173377 5 Li s + 13 1.891387 1 Li pz 65 1.865779 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.626058D-01 - MO Center= -4.4D-01, -1.2D+00, -4.3D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.632171D-01 + MO Center= -4.1D-01, -1.2D+00, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.018208 2 H s 52 4.983084 4 H s - 53 2.690317 4 H s 33 2.621010 2 H s - 98 -2.536054 6 Li s 68 -2.339429 5 Li pz - 124 -2.334310 7 Li px 102 2.152938 6 Li s - 88 -1.982077 5 Li dzz 141 -1.978356 7 Li dxx + 52 5.314106 4 H s 32 4.932810 2 H s + 53 2.859060 4 H s 33 2.801725 2 H s + 98 -2.466876 6 Li s 124 -2.335962 7 Li px + 68 -2.303983 5 Li pz 141 -1.971439 7 Li dxx + 102 1.929816 6 Li s 88 -1.908619 5 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.681203D-01 - MO Center= 4.5D-01, 3.3D+00, 4.7D-01, r^2= 5.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.700459D-01 + MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.244453 1 Li pz 7 1.210561 1 Li px - 131 -1.091112 7 Li s 73 1.067815 5 Li s - 127 1.057632 7 Li s 32 1.044022 2 H s - 52 -1.044123 4 H s 69 -1.018290 5 Li s - 97 -0.558238 6 Li pz 95 0.536922 6 Li px + 9 -1.654146 1 Li pz 7 1.639157 1 Li px + 52 -1.542006 4 H s 32 1.466701 2 H s + 131 -1.143445 7 Li s 73 1.125923 5 Li s + 127 0.905510 7 Li s 69 -0.877368 5 Li s + 97 -0.858389 6 Li pz 95 0.827534 6 Li px - Vector 96 Occ=0.000000D+00 E= 4.793948D-01 - MO Center= -4.6D-01, -2.7D-01, -4.5D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.788624D-01 + MO Center= -4.3D-01, -2.3D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.762406 1 Li dzz 24 3.732148 1 Li dxx - 6 -2.513707 1 Li s 10 -2.158952 1 Li s - 27 2.137780 1 Li dyy 9 1.635543 1 Li pz - 7 1.626726 1 Li px 98 1.584115 6 Li s - 14 1.556522 1 Li s 95 1.556296 6 Li px + 29 3.797976 1 Li dzz 24 3.770121 1 Li dxx + 6 -2.687656 1 Li s 27 2.072091 1 Li dyy + 9 1.853083 1 Li pz 7 1.840737 1 Li px + 10 -1.835365 1 Li s 95 1.645150 6 Li px + 97 1.645086 6 Li pz 114 -1.503663 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.986002D-01 - MO Center= -1.2D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.999697D-01 + MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.432224 4 H s 32 4.382265 2 H s - 68 2.233138 5 Li pz 124 -2.180401 7 Li px - 88 1.983936 5 Li dzz 141 -1.942816 7 Li dxx - 73 -1.873176 5 Li s 131 1.879496 7 Li s - 65 -1.269566 5 Li s 123 1.245600 7 Li s + 32 4.584021 2 H s 52 -4.524972 4 H s + 124 -2.113299 7 Li px 68 2.101081 5 Li pz + 131 1.894879 7 Li s 73 -1.872692 5 Li s + 141 -1.868197 7 Li dxx 88 1.854542 5 Li dzz + 87 -1.236504 5 Li dyz 142 1.237113 7 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.110328D-01 - MO Center= 2.1D-01, 1.6D+00, 2.3D-01, r^2= 1.3D+01 + Vector 98 Occ=0.000000D+00 E= 5.119700D-01 + MO Center= 1.6D-01, 1.6D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.574799 6 Li s 33 -2.798473 2 H s - 53 -2.788397 4 H s 102 -2.668682 6 Li s - 29 -2.337958 1 Li dzz 24 -2.310992 1 Li dxx - 32 1.929792 2 H s 52 1.912303 4 H s - 8 -1.513487 1 Li py 73 1.503617 5 Li s + 98 3.332640 6 Li s 33 -2.816741 2 H s + 53 -2.816175 4 H s 29 -2.318805 1 Li dzz + 24 -2.298043 1 Li dxx 102 -2.067582 6 Li s + 32 1.763403 2 H s 52 1.763459 4 H s + 73 1.518229 5 Li s 131 1.466052 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.265697D-01 + MO Center= 3.5D-01, 2.6D+00, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.276659 6 Li s 14 -5.966733 1 Li s + 42 -3.411670 3 H s 149 3.199208 8 H s + 43 2.957079 3 H s 150 -2.874099 8 H s + 65 1.273006 5 Li s 123 1.278753 7 Li s + 103 -1.195263 6 Li px 105 -1.182554 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.493515D-01 + MO Center= 7.3D-02, 2.6D-01, 6.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.037686 6 Li s 95 2.733461 6 Li px + 97 2.697630 6 Li pz 26 2.527011 1 Li dxz + 14 -2.438378 1 Li s 149 2.115075 8 H s + 112 -2.012325 6 Li dxx 117 -1.998261 6 Li dzz + 65 -1.953262 5 Li s 123 -1.945449 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.787117D-01 + MO Center= -4.5D-01, -1.4D+00, -4.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.672294 2 H s 52 2.629058 4 H s + 9 -2.533939 1 Li pz 7 2.474988 1 Li px + 33 2.133143 2 H s 53 -2.107572 4 H s + 73 -2.098818 5 Li s 131 2.087578 7 Li s + 123 1.922407 7 Li s 65 -1.910826 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.872619D-01 + MO Center= -8.3D-03, -1.4D+00, -2.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.013483 6 Li s 53 2.991332 4 H s + 14 2.959675 1 Li s 33 2.969834 2 H s + 6 2.896009 1 Li s 98 -2.892432 6 Li s + 52 -2.699615 4 H s 32 -2.668103 2 H s + 73 -2.526432 5 Li s 131 -2.537032 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.125997D-01 + MO Center= 1.9D-01, -1.2D+00, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.228383 2 H s 52 -3.242664 4 H s + 73 1.511336 5 Li s 131 -1.508513 7 Li s + 69 -1.255492 5 Li s 127 1.256581 7 Li s + 65 1.198512 5 Li s 123 -1.193483 7 Li s + 97 -0.982922 6 Li pz 95 0.953737 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.319909D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757003 6 Li s 32 -2.314705 2 H s + 52 -2.280314 4 H s 14 1.694211 1 Li s + 95 -1.216496 6 Li px 98 -1.217401 6 Li s + 123 1.222440 7 Li s 65 1.194988 5 Li s + 97 -1.192699 6 Li pz 124 0.980855 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.769059D-01 + MO Center= -2.1D-01, -1.4D+00, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.877220 2 H s 52 -2.847468 4 H s + 9 -2.427392 1 Li pz 7 2.404886 1 Li px + 24 1.466905 1 Li dxx 29 -1.449244 1 Li dzz + 69 0.920136 5 Li s 127 -0.910402 7 Li s + 95 0.885169 6 Li px 97 -0.874916 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.128725D-01 + MO Center= -9.4D-03, -1.1D+00, 2.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.170655 7 Li s 32 -1.060235 2 H s + 65 -1.037697 5 Li s 69 -0.752060 5 Li s + 37 0.734663 2 H px 127 0.715793 7 Li s + 52 0.705920 4 H s 112 -0.661863 6 Li dxx + 59 -0.655479 4 H pz 117 0.640026 6 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.135528D-01 + MO Center= 4.1D-01, 1.5D+00, 1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.428707 6 Li s 52 -1.308585 4 H s + 6 1.254303 1 Li s 53 1.103571 4 H s + 98 -1.045365 6 Li s 32 -1.026702 2 H s + 14 -1.016712 1 Li s 33 1.005367 2 H s + 7 0.808958 1 Li px 9 0.670950 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.295058D-01 + MO Center= 2.4D-01, 1.3D+00, 2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.790343 4 H s 32 1.773953 2 H s + 53 -1.267382 4 H s 33 -1.260882 2 H s + 6 -1.184855 1 Li s 98 0.852626 6 Li s + 65 -0.756117 5 Li s 123 -0.722681 7 Li s + 27 0.649288 1 Li dyy 102 -0.641377 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.415835D-01 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.855712 3 H px 49 -0.853292 3 H pz + 154 -0.848378 8 H px 156 0.845451 8 H pz + 131 -0.506766 7 Li s 73 0.497653 5 Li s + 69 -0.234786 5 Li s 127 0.225758 7 Li s + 15 -0.109235 1 Li px 17 0.108805 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.505195D-01 + MO Center= 5.0D-01, 3.3D+00, 5.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.935360 6 Li s 48 -1.149245 3 H py + 155 1.149343 8 H py 10 -0.998367 1 Li s + 102 -0.999243 6 Li s 14 0.962965 1 Li s + 52 0.914459 4 H s 32 0.898008 2 H s + 33 -0.819729 2 H s 53 -0.822767 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.836248D-01 + MO Center= 6.4D-03, -1.2D+00, -3.0D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.580621 6 Li s 65 -1.357291 5 Li s + 123 -1.334948 7 Li s 33 1.077748 2 H s + 53 1.064190 4 H s 115 -1.005631 6 Li dyy + 127 -0.693548 7 Li s 69 -0.686273 5 Li s + 59 -0.679466 4 H pz 37 -0.673589 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.119285D+00 + MO Center= -7.1D-01, -5.0D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.091133 7 Li dyz 78 1.075831 5 Li dxy + 79 0.733199 5 Li dxz 137 -0.719242 7 Li dxz + 145 0.505251 7 Li dyz 84 -0.496512 5 Li dxy + 85 -0.424958 5 Li dxz 143 0.418610 7 Li dxz + 13 -0.379413 1 Li pz 11 0.374241 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.126777D+00 + MO Center= -6.9D-01, -5.5D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.242571 1 Li s 6 2.992023 1 Li s + 78 1.351228 5 Li dxy 139 1.342830 7 Li dyz + 73 1.312672 5 Li s 131 1.305006 7 Li s + 27 -0.944497 1 Li dyy 84 -0.798057 5 Li dxy + 145 -0.794558 7 Li dyz 24 -0.547858 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.130551D+00 + MO Center= -6.7D-01, -5.3D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.849976 7 Li dxz 79 0.820276 5 Li dxz + 77 0.595867 5 Li dxx 140 -0.588229 7 Li dzz + 143 0.441944 7 Li dxz 85 -0.426975 5 Li dxz + 136 0.377835 7 Li dxy 81 -0.373694 5 Li dyz + 80 -0.348093 5 Li dyy 138 0.347249 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.142396D+00 + MO Center= -3.2D-01, -7.3D-01, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.044747 6 Li s 10 -0.951279 1 Li s + 6 -0.895776 1 Li s 94 0.832674 6 Li s + 137 0.701535 7 Li dxz 79 0.686632 5 Li dxz + 14 0.673545 1 Li s 107 0.615443 6 Li dxy + 110 0.606697 6 Li dyz 102 -0.576034 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.150801D+00 + MO Center= -1.9D-01, -8.6D-01, -2.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.660031 1 Li s 10 2.524140 1 Li s + 65 -1.937315 5 Li s 123 -1.918355 7 Li s + 27 -1.407121 1 Li dyy 14 -1.300128 1 Li s + 24 -1.075287 1 Li dxx 29 -1.069389 1 Li dzz + 98 -1.017226 6 Li s 77 0.796693 5 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.151539D+00 + MO Center= 6.0D-01, -1.3D+00, 5.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.140597 1 Li s 94 -2.652174 6 Li s + 98 -1.906580 6 Li s 102 1.887086 6 Li s + 33 1.671991 2 H s 53 1.615280 4 H s + 123 -1.622752 7 Li s 65 -1.585030 5 Li s + 10 1.440242 1 Li s 27 -1.181768 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.154586D+00 + MO Center= 3.1D-01, -1.1D+00, 2.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.673447 6 Li s 115 -1.594048 6 Li dyy + 98 1.399171 6 Li s 33 -1.281791 2 H s + 53 -1.278712 4 H s 14 -1.154887 1 Li s + 65 1.125403 5 Li s 123 1.076144 7 Li s + 111 -0.994191 6 Li dzz 106 -0.983430 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.158781D+00 + MO Center= -7.0D-02, -8.6D-01, -6.7D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.262260 5 Li s 123 -2.199619 7 Li s + 53 -1.834443 4 H s 33 1.789597 2 H s + 52 -1.136737 4 H s 32 1.097097 2 H s + 73 -0.906403 5 Li s 131 0.905424 7 Li s + 83 -0.866691 5 Li dxx 146 0.866072 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.171183D+00 + MO Center= -3.0D-01, -7.8D-01, -2.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.750178 2 H s 53 -1.746024 4 H s + 32 1.268110 2 H s 52 -1.261059 4 H s + 65 -1.113527 5 Li s 123 1.104829 7 Li s + 86 0.853115 5 Li dyy 144 -0.855211 7 Li dyy + 97 -0.776098 6 Li pz 95 0.750758 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.175172D+00 + MO Center= 4.6D-01, -1.2D+00, 4.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.944229 1 Li s 65 -1.863073 5 Li s + 6 -1.726427 1 Li s 123 -1.661893 7 Li s + 53 1.649992 4 H s 108 -1.609240 6 Li dxz + 33 1.410237 2 H s 114 1.399831 6 Li dxz + 98 -0.978294 6 Li s 94 0.789912 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175358D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.522559 5 Li s 131 -1.420576 7 Li s + 123 1.237902 7 Li s 110 1.218225 6 Li dyz + 33 -1.211030 2 H s 107 -1.195081 6 Li dxy + 127 1.155075 7 Li s 69 -1.044362 5 Li s + 32 -1.033337 2 H s 52 0.914925 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.186888D+00 + MO Center= -7.0D-01, -5.6D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.233221 7 Li s 65 2.211346 5 Li s + 73 -1.626265 5 Li s 131 1.622032 7 Li s + 127 -1.011633 7 Li s 69 1.002013 5 Li s + 32 0.858991 2 H s 52 -0.852047 4 H s + 81 0.738170 5 Li dyz 7 -0.733907 1 Li px + + Vector 124 Occ=0.000000D+00 E= 1.199165D+00 + MO Center= -4.5D-01, -7.0D-01, -4.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.919534 6 Li s 10 1.432853 1 Li s + 33 -1.392292 2 H s 53 -1.385370 4 H s + 14 -1.128600 1 Li s 65 -0.988765 5 Li s + 123 -0.983919 7 Li s 73 0.861949 5 Li s + 131 0.855550 7 Li s 94 0.826439 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.219433D+00 + MO Center= -8.6D-01, -1.5D+00, -8.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.807561 6 Li s 65 -2.021532 5 Li s + 123 -1.998994 7 Li s 112 -1.714242 6 Li dxx + 117 -1.719611 6 Li dzz 115 -1.667062 6 Li dyy + 10 -1.581652 1 Li s 26 -1.302557 1 Li dxz + 6 -1.289529 1 Li s 20 1.189808 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.248809D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.395266 1 Li dxy 22 1.373765 1 Li dyz + 10 -1.080467 1 Li s 65 0.933261 5 Li s + 123 0.926776 7 Li s 32 -0.893350 2 H s + 52 -0.894244 4 H s 94 0.885435 6 Li s + 25 -0.848681 1 Li dxy 28 -0.836005 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275220D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.817472 5 Li s 123 -1.797327 7 Li s + 32 -1.247415 2 H s 52 1.247388 4 H s + 9 1.113437 1 Li pz 7 -1.088692 1 Li px + 28 1.082348 1 Li dyz 25 -1.065306 1 Li dxy + 73 -1.031464 5 Li s 131 1.025889 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.297247D+00 + MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.529359 6 Li s 65 3.213958 5 Li s + 123 3.170190 7 Li s 14 2.606866 1 Li s + 20 -1.362241 1 Li dxz 26 1.352848 1 Li dxz + 115 1.151981 6 Li dyy 73 -1.110201 5 Li s + 112 1.112196 6 Li dxx 117 1.112552 6 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.307342D+00 + MO Center= -9.0D-01, -1.4D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.995064 7 Li s 65 2.975135 5 Li s + 131 1.388543 7 Li s 73 -1.376329 5 Li s + 28 1.078251 1 Li dyz 25 -1.067050 1 Li dxy + 22 -1.044833 1 Li dyz 19 1.034958 1 Li dxy + 86 -0.823592 5 Li dyy 144 0.827538 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.334303D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.752383 3 H s 148 -6.749715 8 H s + 47 2.899855 3 H px 49 2.900616 3 H pz + 154 2.900096 8 H px 156 2.900921 8 H pz + 102 -1.854902 6 Li s 14 1.398183 1 Li s + 149 -1.045711 8 H s 42 1.036120 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.390532D+00 + MO Center= -2.0D-01, -1.1D+00, -2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.699316 5 Li s 123 2.667622 7 Li s + 26 -1.145499 1 Li dxz 83 -1.141445 5 Li dxx + 146 -1.128756 7 Li dzz 86 -1.055865 5 Li dyy + 144 -1.044645 7 Li dyy 94 -1.007226 6 Li s + 82 -0.928866 5 Li dzz 98 -0.914673 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.438777D+00 + MO Center= -2.0D-02, -1.1D+00, -1.6D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.738862 5 Li s 123 -7.752067 7 Li s + 83 -2.864605 5 Li dxx 146 2.872009 7 Li dzz + 86 -2.689558 5 Li dyy 144 2.692204 7 Li dyy + 88 -2.636653 5 Li dzz 141 2.635314 7 Li dxx + 82 -1.688916 5 Li dzz 135 1.691125 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.483348D+00 + MO Center= -3.9D-01, -9.7D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.538578 7 Li s 65 11.468717 5 Li s + 6 10.449977 1 Li s 94 9.955941 6 Li s + 88 -4.094116 5 Li dzz 141 -4.113080 7 Li dxx + 144 -3.870812 7 Li dyy 146 -3.857091 7 Li dzz + 83 -3.831997 5 Li dxx 86 -3.850621 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.508294D+00 + MO Center= -5.2D-01, -6.3D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.338798 5 Li s 123 -13.381381 7 Li s + 88 -4.601457 5 Li dzz 141 4.611839 7 Li dxx + 83 -4.402838 5 Li dxx 146 4.420760 7 Li dzz + 86 -4.307649 5 Li dyy 144 4.317052 7 Li dyy + 77 -2.356129 5 Li dxx 140 2.358759 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.532451D+00 + MO Center= 5.5D-01, -1.2D+00, 5.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.173290 6 Li s 65 -8.196238 5 Li s + 123 -8.082201 7 Li s 112 -6.796852 6 Li dxx + 117 -6.784801 6 Li dzz 115 -6.165831 6 Li dyy + 109 -3.566784 6 Li dyy 90 -3.356184 6 Li s + 106 -3.024146 6 Li dxx 111 -3.027805 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.604537D+00 + MO Center= -8.5D-01, -1.4D+00, -8.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.946155 1 Li s 24 -7.492788 1 Li dxx + 29 -7.500563 1 Li dzz 27 -6.699416 1 Li dyy + 65 -6.057827 5 Li s 123 -6.033863 7 Li s + 94 -5.268305 6 Li s 21 -3.782377 1 Li dyy + 2 -3.641994 1 Li s 18 -3.360232 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.236274D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.054160 1 Li s 148 1.469533 8 H s + 41 1.399451 3 H s 147 -1.131216 8 H s + 40 -1.107837 3 H s 102 -1.111610 6 Li s + 131 -1.101647 7 Li s 73 -1.090368 5 Li s + 42 -1.058116 3 H s 149 -1.055548 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361028D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.723713 3 H s 148 -3.701835 8 H s + 102 3.590170 6 Li s 14 -2.165997 1 Li s + 42 -2.072830 3 H s 149 2.053720 8 H s + 150 -1.571448 8 H s 43 1.562216 3 H s + 40 -1.101358 3 H s 147 1.085425 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.379551D+00 + MO Center= 1.1D-01, -1.3D+00, 9.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.291557 2 H s 52 3.293992 4 H s + 31 -2.024071 2 H s 51 -2.026644 4 H s + 33 -1.428582 2 H s 53 -1.431870 4 H s + 30 1.167202 2 H s 50 1.168569 4 H s + 98 1.113697 6 Li s 102 -0.658011 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.404605D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.546959 2 H s 52 -3.538546 4 H s + 31 -2.040534 2 H s 51 2.037718 4 H s + 30 1.170479 2 H s 50 -1.168918 4 H s + 53 0.971019 4 H s 33 -0.966010 2 H s + 97 -0.830501 6 Li pz 95 0.823029 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.236123D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.564172 3 H s 148 0.563889 8 H s + 44 0.519407 3 H px 46 0.519503 3 H pz + 151 -0.517814 8 H px 153 -0.518001 8 H pz + 47 -0.387287 3 H px 49 -0.387381 3 H pz + 154 0.386073 8 H px 156 0.386194 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.535312D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594469 8 H px 153 -0.593991 8 H pz + 44 0.586082 3 H px 46 -0.585769 3 H pz + 127 -0.324707 7 Li s 69 0.318628 5 Li s + 154 -0.288452 8 H px 156 0.288176 8 H pz + 47 -0.285110 3 H px 49 0.285007 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558111D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.911420 6 Li s 45 0.837297 3 H py + 152 0.832118 8 H py 33 0.620954 2 H s + 53 0.621690 4 H s 94 -0.436193 6 Li s + 48 -0.417372 3 H py 155 -0.415325 8 H py + 102 0.363966 6 Li s 123 -0.308879 7 Li s + + Vector 144 Occ=0.000000D+00 E= 3.718670D+00 + MO Center= 1.1D-01, -1.4D+00, 9.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.853594 2 H s 52 -0.855047 4 H s + 35 -0.848971 2 H py 55 0.848765 4 H py + 38 0.552624 2 H py 58 -0.552510 4 H py + 97 -0.302425 6 Li pz 95 0.297197 6 Li px + 68 0.283985 5 Li pz 124 -0.281908 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744334D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.859500 2 H py 55 -0.857304 4 H py + 32 0.800672 2 H s 52 0.795314 4 H s + 38 0.576117 2 H py 58 0.574653 4 H py + 33 0.415387 2 H s 53 0.414025 4 H s + 95 0.409656 6 Li px 97 0.401043 6 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.824890D+00 + MO Center= 9.8D-02, -1.3D+00, 3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.501659 1 Li s 54 -0.866069 4 H px + 36 -0.838861 2 H pz 14 -0.704666 1 Li s + 57 0.653582 4 H px 52 -0.647967 4 H s + 39 0.633026 2 H pz 32 -0.618825 2 H s + 10 -0.603296 1 Li s 7 0.569302 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.837319D+00 + MO Center= 7.7D-02, -1.4D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.009288 2 H s 52 -0.994497 4 H s + 36 0.912014 2 H pz 54 -0.889933 4 H px + 9 -0.844041 1 Li pz 7 0.815936 1 Li px + 39 -0.698808 2 H pz 57 0.681854 4 H px + 13 0.423899 1 Li pz 11 -0.409720 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.843093D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.648208 3 H px 46 -0.647043 3 H pz + 151 -0.639937 8 H px 153 0.638839 8 H pz + 47 -0.471240 3 H px 49 0.470381 3 H pz + 154 0.466201 8 H px 156 -0.465410 8 H pz + 131 0.150895 7 Li s 73 -0.146893 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847727D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.904878 8 H py 45 0.899297 3 H py + 155 0.663183 8 H py 48 -0.659205 3 H py + 98 0.530292 6 Li s 6 -0.318413 1 Li s + 10 -0.304282 1 Li s 14 0.221778 1 Li s + 102 -0.185219 6 Li s 33 -0.140188 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.975244D+00 + MO Center= 2.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.407985 6 Li s 65 -0.971744 5 Li s + 123 -0.924702 7 Li s 56 0.846658 4 H pz + 34 0.803353 2 H px 59 -0.755120 4 H pz + 37 -0.716097 2 H px 115 -0.682545 6 Li dyy + 14 0.581389 1 Li s 112 -0.503994 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.980729D+00 + MO Center= 4.1D-02, -1.4D+00, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.197175 7 Li s 65 1.146310 5 Li s + 34 0.913097 2 H px 56 -0.874246 4 H pz + 37 -0.818093 2 H px 59 0.783032 4 H pz + 73 -0.395835 5 Li s 131 0.391351 7 Li s + 144 0.309428 7 Li dyy 86 -0.296339 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305369D+00 + MO Center= -2.3D-01, -9.2D-01, -2.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.841696 5 Li s 123 2.830352 7 Li s + 94 2.783641 6 Li s 6 -1.719209 1 Li s + 60 -0.880850 5 Li s 118 -0.877258 7 Li s + 89 -0.858664 6 Li s 83 -0.718063 5 Li dxx + 86 -0.717397 5 Li dyy 144 -0.715443 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337935D+00 + MO Center= -6.9D-01, -5.2D-01, -6.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.352462 5 Li s 123 -3.352839 7 Li s + 73 1.185130 5 Li s 131 -1.181788 7 Li s + 60 -1.138406 5 Li s 118 1.137177 7 Li s + 61 0.889829 5 Li s 119 -0.888312 7 Li s + 86 -0.869171 5 Li dyy 144 0.869595 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384170D+00 + MO Center= -2.7D-01, -1.1D+00, -2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.444048 1 Li s 123 1.788439 7 Li s + 65 1.777085 5 Li s 94 -1.771864 6 Li s + 102 -1.047917 6 Li s 14 1.025536 1 Li s + 1 -0.875739 1 Li s 89 0.870597 6 Li s + 90 -0.791172 6 Li s 118 -0.723525 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.415138D+00 + MO Center= -1.6D-01, -1.5D+00, -1.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.601522 1 Li s 94 2.598198 6 Li s + 1 -1.212529 1 Li s 14 1.129634 1 Li s + 89 -1.009074 6 Li s 2 0.947788 1 Li s + 27 -0.936225 1 Li dyy 24 -0.928407 1 Li dxx + 29 -0.927727 1 Li dzz 90 0.842797 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.041501D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.697549 3 H s 148 -1.697788 8 H s + 102 -1.173581 6 Li s 47 0.950736 3 H px + 49 0.950985 3 H pz 154 0.950967 8 H px + 156 0.951213 8 H pz 44 -0.831159 3 H px + 46 -0.831373 3 H pz 151 -0.831581 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781753D+00 - MO Center= -2.9D+00, -5.2D-01, 1.4D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.781839D+00 + MO Center= -2.8D+00, -5.0D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586814 7 Li s 119 0.437427 7 Li s + 118 0.586855 7 Li s 119 0.437440 7 Li s + 123 0.075079 7 Li s 131 -0.045263 7 Li s + 73 0.035688 5 Li s 141 -0.034262 7 Li dxx + 146 -0.033509 7 Li dzz 144 -0.032095 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781703D+00 - MO Center= 1.4D+00, -5.1D-01, -2.9D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.781765D+00 + MO Center= 1.4D+00, -4.8D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586816 5 Li s 61 0.437422 5 Li s + 60 0.586853 5 Li s 61 0.437445 5 Li s + 65 0.074926 5 Li s 73 -0.045781 5 Li s + 131 0.036387 7 Li s 88 -0.034295 5 Li dzz + 83 -0.033416 5 Li dxx 86 -0.032091 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773685D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771952D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587266 6 Li s 90 0.435347 6 Li s + 89 0.587256 6 Li s 90 0.435420 6 Li s + 94 0.083891 6 Li s 112 -0.040598 6 Li dxx + 117 -0.040524 6 Li dzz 115 -0.035611 6 Li dyy + 102 -0.030881 6 Li s 73 0.025202 5 Li s + 131 0.025196 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.749032D+00 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750482D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587233 1 Li s 2 0.433570 1 Li s + 1 0.587208 1 Li s 2 0.433632 1 Li s + 6 0.097728 1 Li s 14 -0.062836 1 Li s + 24 -0.046437 1 Li dxx 29 -0.046515 1 Li dzz + 27 -0.041106 1 Li dyy 10 0.038858 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.505927D-01 - MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.509163D-01 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246780 3 H s 148 0.246389 8 H s - 42 0.190648 3 H s 149 0.187784 8 H s - 40 0.182183 3 H s 147 0.182044 8 H s + 41 0.246645 3 H s 148 0.246192 8 H s + 42 0.188707 3 H s 149 0.188608 8 H s + 40 0.182579 3 H s 147 0.182531 8 H s + 14 -0.085661 1 Li s 98 0.033216 6 Li s + 131 0.033275 7 Li s 10 -0.032895 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.880523D-01 - MO Center= 5.9D-02, -1.3D+00, 7.9D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.872978D-01 + MO Center= 7.1D-02, -1.3D+00, 6.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.296627 2 H s 52 0.292447 4 H s - 94 0.188282 6 Li s 6 0.180683 1 Li s - 31 0.169762 2 H s 51 0.167212 4 H s + 32 0.295383 2 H s 52 0.294284 4 H s + 94 0.185175 6 Li s 6 0.179707 1 Li s + 31 0.168383 2 H s 51 0.167952 4 H s + 30 0.115158 2 H s 50 0.114881 4 H s + 98 0.114676 6 Li s 65 0.112588 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.604863D-01 - MO Center= 8.3D-02, -1.3D+00, 4.6D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.593423D-01 + MO Center= 7.6D-02, -1.3D+00, 6.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.328788 4 H s 32 0.324671 2 H s - 51 -0.189825 4 H s 31 0.187768 2 H s - 65 -0.156157 5 Li s 123 0.154850 7 Li s + 32 0.326897 2 H s 52 -0.327217 4 H s + 31 0.188263 2 H s 51 -0.188653 4 H s + 65 -0.157124 5 Li s 123 0.156433 7 Li s + 30 0.124517 2 H s 50 -0.124788 4 H s + 61 0.059878 5 Li s 119 -0.059531 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.594966D-01 - MO Center= -1.2D+00, -1.8D-01, -9.6D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.593819D-01 + MO Center= -1.0D+00, -1.3D-01, -1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.432099 7 Li s 127 0.424863 7 Li s - 65 0.412807 5 Li s 69 0.405861 5 Li s - 102 -0.287239 6 Li s 14 0.263988 1 Li s - 98 -0.199629 6 Li s 124 -0.182462 7 Li px - 68 -0.174083 5 Li pz 33 -0.154285 2 H s + 65 0.425143 5 Li s 123 0.422755 7 Li s + 69 0.419556 5 Li s 127 0.416782 7 Li s + 102 -0.266873 6 Li s 14 0.230408 1 Li s + 98 -0.184492 6 Li s 68 -0.175439 5 Li pz + 124 -0.173855 7 Li px 53 -0.152034 4 H s - Vector 9 Occ=0.000000D+00 E=-1.556814D-01 - MO Center= -8.8D-01, -9.7D-02, -1.1D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.556813D-01 + MO Center= -9.5D-01, -5.7D-02, -9.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.536509 5 Li s 131 -0.535705 7 Li s - 65 0.432767 5 Li s 123 -0.414689 7 Li s - 69 0.405255 5 Li s 127 -0.389396 7 Li s - 53 -0.214168 4 H s 33 0.207991 2 H s - 68 -0.206339 5 Li pz 124 0.197831 7 Li px + 73 0.536539 5 Li s 131 -0.537759 7 Li s + 123 -0.425216 7 Li s 65 0.422274 5 Li s + 127 -0.400310 7 Li s 69 0.397497 5 Li s + 33 0.207722 2 H s 53 -0.206651 4 H s + 68 -0.198948 5 Li pz 124 0.199349 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.456657D-01 - MO Center= 1.9D+00, -1.4D+00, 1.9D+00, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.450997D-01 + MO Center= 1.9D+00, -1.5D+00, 1.8D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.701052 6 Li s 102 0.360461 6 Li s - 94 0.312833 6 Li s 6 -0.168466 1 Li s - 33 -0.162994 2 H s 53 -0.160927 4 H s - 95 0.152483 6 Li px 97 0.151683 6 Li pz - 10 -0.150601 1 Li s + 98 0.713624 6 Li s 102 0.391446 6 Li s + 94 0.295112 6 Li s 6 -0.167970 1 Li s + 10 -0.166376 1 Li s 14 -0.164000 1 Li s + 33 -0.160312 2 H s 53 -0.160037 4 H s + 95 0.152185 6 Li px 97 0.149773 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.285621D-01 - MO Center= -7.2D-01, -2.3D+00, -7.2D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.283969D-01 + MO Center= -7.5D-01, -2.3D+00, -7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.226873 1 Li s 10 0.694406 1 Li s - 102 -0.441497 6 Li s 73 -0.351556 5 Li s - 131 -0.349372 7 Li s 33 -0.297307 2 H s - 53 -0.297127 4 H s 6 0.198948 1 Li s - 98 0.191811 6 Li s 100 -0.151053 6 Li py + 14 1.212645 1 Li s 10 0.674013 1 Li s + 102 -0.399509 6 Li s 73 -0.364126 5 Li s + 131 -0.360892 7 Li s 33 -0.305434 2 H s + 53 -0.306626 4 H s 98 0.223504 6 Li s + 6 0.201927 1 Li s 100 -0.150797 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.164252D-01 - MO Center= -5.9D-01, -7.1D-01, -5.6D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.165243D-01 + MO Center= -5.1D-01, -7.1D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.249916 7 Li pz 70 0.246938 5 Li px - 100 -0.204823 6 Li py 14 0.166394 1 Li s - 129 -0.164568 7 Li py 6 -0.160649 1 Li s - 71 -0.160962 5 Li py 99 -0.160208 6 Li px - 101 -0.158019 6 Li pz + 70 0.235474 5 Li px 130 0.234457 7 Li pz + 100 -0.209297 6 Li py 71 -0.173536 5 Li py + 129 -0.173928 7 Li py 6 -0.163443 1 Li s + 99 -0.157646 6 Li px 101 -0.155995 6 Li pz + 14 0.150139 1 Li s 126 0.141279 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.073791D-01 - MO Center= -1.2D-01, -5.4D-01, -1.2D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.074606D-01 + MO Center= -1.1D-01, -5.5D-01, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.720809 5 Li s 131 -1.718618 7 Li s - 17 0.647116 1 Li pz 15 -0.637985 1 Li px - 33 0.607747 2 H s 53 -0.604737 4 H s - 101 -0.339979 6 Li pz 99 0.333607 6 Li px - 128 -0.280667 7 Li px 72 0.273604 5 Li pz + 73 1.496909 5 Li s 131 -1.500925 7 Li s + 33 0.604088 2 H s 53 -0.605503 4 H s + 17 0.560681 1 Li pz 15 -0.550919 1 Li px + 101 -0.335263 6 Li pz 99 0.328812 6 Li px + 128 -0.276005 7 Li px 72 0.273593 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.005435D-01 - MO Center= -2.6D-01, -1.3D+00, -2.6D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.005432D-01 + MO Center= -2.6D-01, -1.3D+00, -2.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.438415 7 Li py 71 0.433813 5 Li py - 53 0.325667 4 H s 33 -0.321303 2 H s - 101 0.306528 6 Li pz 99 -0.301400 6 Li px - 70 -0.224064 5 Li px 130 0.223192 7 Li pz + 71 0.448560 5 Li py 129 -0.448948 7 Li py + 33 -0.316683 2 H s 53 0.317858 4 H s + 101 0.296507 6 Li pz 99 -0.294821 6 Li px + 70 -0.211744 5 Li px 73 -0.211989 5 Li s + 130 0.210629 7 Li pz 131 0.206680 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.594629D-02 - MO Center= 6.4D-01, -5.4D-01, 6.1D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.572883D-02 + MO Center= 6.1D-01, -5.3D-01, 6.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.207028 6 Li s 14 -1.597693 1 Li s - 43 -0.818441 3 H s 100 0.774995 6 Li py - 150 0.717437 8 H s 103 -0.353983 6 Li px - 105 -0.348105 6 Li pz 104 0.312437 6 Li py - 15 -0.291154 1 Li px 17 -0.279479 1 Li pz + 102 2.236408 6 Li s 14 -1.708385 1 Li s + 43 -0.808053 3 H s 100 0.760430 6 Li py + 150 0.716694 8 H s 103 -0.363793 6 Li px + 105 -0.355062 6 Li pz 104 0.335486 6 Li py + 15 -0.292222 1 Li px 12 -0.287555 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.807074D-02 - MO Center= -1.2D-01, -4.7D-01, -1.4D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.761262D-02 + MO Center= -1.1D-01, -5.4D-01, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.749787 6 Li s 14 -1.447465 1 Li s - 53 -0.737964 4 H s 33 -0.728416 2 H s - 12 -0.548912 1 Li py 72 0.496258 5 Li pz - 128 0.494555 7 Li px 69 0.489303 5 Li s - 127 0.479785 7 Li s 103 -0.415015 6 Li px + 102 1.566978 6 Li s 14 -1.146307 1 Li s + 33 -0.740750 2 H s 53 -0.740655 4 H s + 12 -0.512986 1 Li py 72 0.488863 5 Li pz + 128 0.487655 7 Li px 69 0.444207 5 Li s + 127 0.439702 7 Li s 103 -0.388320 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.496856D-02 + Vector 17 Occ=0.000000D+00 E=-7.480624D-02 MO Center= 4.8D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.137599 2 H s 53 -1.140668 4 H s - 131 -1.005565 7 Li s 73 0.992887 5 Li s - 101 -0.863190 6 Li pz 99 0.852193 6 Li px - 130 0.482614 7 Li pz 70 -0.476145 5 Li px - 134 0.362582 7 Li pz 74 -0.355794 5 Li px + 73 1.326266 5 Li s 131 -1.322520 7 Li s + 33 1.177715 2 H s 53 -1.180751 4 H s + 101 -0.861838 6 Li pz 99 0.847156 6 Li px + 70 -0.478619 5 Li px 130 0.480980 7 Li pz + 134 0.390548 7 Li pz 74 -0.385828 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.362029D-02 - MO Center= 3.4D-01, -7.4D-01, 3.2D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.356626D-02 + MO Center= 2.7D-01, -7.6D-01, 2.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.428718 6 Li s 73 -2.175992 5 Li s - 131 -2.184220 7 Li s 150 1.143901 8 H s - 43 -1.007509 3 H s 10 0.886136 1 Li s - 127 -0.855652 7 Li s 69 -0.842501 5 Li s - 104 0.700841 6 Li py 14 0.688359 1 Li s + 102 3.391627 6 Li s 73 -2.104556 5 Li s + 131 -2.090467 7 Li s 150 1.149408 8 H s + 43 -1.014618 3 H s 69 -0.827143 5 Li s + 127 -0.827363 7 Li s 10 0.720847 1 Li s + 104 0.676364 6 Li py 98 0.590415 6 Li s - Vector 19 Occ=0.000000D+00 E=-6.841563D-02 - MO Center= 1.3D+00, 8.9D-01, 1.3D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.802177D-02 + MO Center= 1.1D+00, 1.2D+00, 1.1D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.723101 1 Li s 102 -6.473152 6 Li s - 131 -2.164555 7 Li s 73 -2.118438 5 Li s - 103 0.923555 6 Li px 105 0.917889 6 Li pz - 150 -0.917467 8 H s 10 0.858079 1 Li s - 15 0.761491 1 Li px 17 0.754684 1 Li pz + 14 9.610592 1 Li s 102 -5.759858 6 Li s + 73 -2.488006 5 Li s 131 -2.477486 7 Li s + 10 0.938049 1 Li s 103 0.866575 6 Li px + 105 0.856402 6 Li pz 150 -0.830139 8 H s + 15 0.708828 1 Li px 98 0.703695 6 Li s - Vector 20 Occ=0.000000D+00 E=-6.538320D-02 - MO Center= -4.1D-01, 1.3D+00, -4.0D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.519042D-02 + MO Center= -2.8D-01, 1.1D+00, -3.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.880087 6 Li s 73 -5.437361 5 Li s - 131 -5.422853 7 Li s 14 2.689697 1 Li s - 43 -1.641161 3 H s 98 1.588365 6 Li s - 150 1.217629 8 H s 76 -1.108630 5 Li pz - 132 -1.089397 7 Li px 103 -1.067508 6 Li px + 102 8.703237 6 Li s 73 -4.979588 5 Li s + 131 -4.936512 7 Li s 43 -1.692207 3 H s + 98 1.517285 6 Li s 150 1.305976 8 H s + 103 -1.199603 6 Li px 105 -1.203602 6 Li pz + 76 -1.049339 5 Li pz 132 -1.020518 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.338223D-02 - MO Center= -6.3D-01, -3.1D+00, -6.2D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.342379D-02 + MO Center= -5.9D-01, -3.0D+00, -6.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.198339 1 Li s 102 -2.008398 6 Li s - 33 -1.215322 2 H s 53 -1.221181 4 H s - 15 1.177776 1 Li px 17 1.157491 1 Li pz - 10 -1.123208 1 Li s 98 0.716031 6 Li s - 73 -0.589301 5 Li s 131 -0.591342 7 Li s + 14 5.258120 1 Li s 102 -2.305543 6 Li s + 33 -1.329263 2 H s 53 -1.324831 4 H s + 10 -1.222627 1 Li s 15 1.217757 1 Li px + 17 1.194454 1 Li pz 131 -1.027508 7 Li s + 73 -0.994285 5 Li s 98 0.921934 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.041850D-02 - MO Center= 3.5D-01, 1.4D-01, 3.8D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.005082D-02 + MO Center= 4.4D-01, 7.6D-02, 4.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.941973 7 Li s 73 2.868944 5 Li s - 103 -1.344908 6 Li px 105 1.324205 6 Li pz - 132 -1.250887 7 Li px 76 1.229940 5 Li pz - 99 -0.987599 6 Li px 101 0.988680 6 Li pz - 17 -0.903017 1 Li pz 15 0.875074 1 Li px + 131 -3.460783 7 Li s 73 3.312317 5 Li s + 103 -1.389965 6 Li px 105 1.375647 6 Li pz + 132 -1.322355 7 Li px 76 1.287977 5 Li pz + 101 1.035126 6 Li pz 99 -1.029156 6 Li px + 128 -0.769355 7 Li px 72 0.754580 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.341588D-02 - MO Center= -1.2D+00, -3.8D-01, -1.3D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.275482D-02 + MO Center= -1.1D+00, -3.6D-01, -1.2D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.819125 1 Li s 73 -2.473161 5 Li s - 131 -2.464258 7 Li s 102 1.842309 6 Li s - 98 1.196797 6 Li s 74 1.048493 5 Li px - 134 1.050519 7 Li pz 10 0.972789 1 Li s - 17 -0.818028 1 Li pz 15 -0.791156 1 Li px + 14 4.053483 1 Li s 73 -2.314266 5 Li s + 131 -2.293242 7 Li s 102 1.275478 6 Li s + 10 1.203594 1 Li s 98 1.067465 6 Li s + 74 0.996450 5 Li px 134 0.999945 7 Li pz + 16 0.706605 1 Li py 76 -0.700921 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.189739D-02 - MO Center= 2.8D+00, -1.1D+00, 2.7D+00, r^2= 3.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.173576D-02 + MO Center= 2.5D+00, -1.1D+00, 2.5D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.989089 1 Li s 102 -14.403167 6 Li s - 10 3.288415 1 Li s 103 3.150596 6 Li px - 105 3.119701 6 Li pz 98 -2.942865 6 Li s - 15 2.115004 1 Li px 17 2.056949 1 Li pz - 150 -1.481532 8 H s 43 1.446405 3 H s + 14 14.747073 1 Li s 102 -12.609471 6 Li s + 10 3.267420 1 Li s 98 -3.012394 6 Li s + 103 2.806098 6 Li px 105 2.758855 6 Li pz + 15 2.044948 1 Li px 17 2.004009 1 Li pz + 150 -1.521577 8 H s 43 1.434630 3 H s - Vector 25 Occ=0.000000D+00 E=-5.053570D-02 - MO Center= -1.8D+00, 5.3D-01, -1.7D+00, r^2= 5.7D+01 + Vector 25 Occ=0.000000D+00 E=-5.009753D-02 + MO Center= -1.8D+00, 5.8D-01, -1.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.171283 7 Li s 132 1.106220 7 Li px - 76 -1.077985 5 Li pz 73 -1.036400 5 Li s - 128 0.765001 7 Li px 72 -0.755909 5 Li pz - 127 0.713004 7 Li s 69 -0.698728 5 Li s - 53 0.573121 4 H s 103 0.570084 6 Li px + 76 0.919900 5 Li pz 132 -0.923450 7 Li px + 69 0.795827 5 Li s 72 0.792934 5 Li pz + 127 -0.796727 7 Li s 128 -0.795019 7 Li px + 53 -0.625099 4 H s 33 0.607484 2 H s + 131 -0.516159 7 Li s 17 -0.495833 1 Li pz - Vector 26 Occ=0.000000D+00 E=-4.731368D-02 - MO Center= -2.2D+00, -1.9D+00, -2.1D+00, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.664923D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.686052 1 Li s 102 -8.465393 6 Li s - 10 3.080184 1 Li s 73 -2.711809 5 Li s - 131 -2.522859 7 Li s 15 2.047392 1 Li px - 17 1.911734 1 Li pz 16 1.618102 1 Li py - 74 1.028203 5 Li px 134 1.022962 7 Li pz + 14 11.437498 1 Li s 102 -7.289671 6 Li s + 10 3.010024 1 Li s 73 -2.122061 5 Li s + 131 -2.114450 7 Li s 15 1.801594 1 Li px + 17 1.781151 1 Li pz 16 1.257219 1 Li py + 11 0.967657 1 Li px 13 0.958260 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.582456D-02 - MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.515269D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.446234 5 Li s 131 -4.424467 7 Li s - 17 3.092271 1 Li pz 15 -3.011797 1 Li px - 103 0.850723 6 Li px 105 -0.843920 6 Li pz - 134 0.570812 7 Li pz 74 -0.556800 5 Li px - 76 0.471255 5 Li pz 132 -0.458265 7 Li px + 73 -2.266265 5 Li s 131 2.271090 7 Li s + 17 -2.183032 1 Li pz 15 2.169336 1 Li px + 105 0.916559 6 Li pz 103 -0.877629 6 Li px + 75 -0.406516 5 Li py 133 0.404968 7 Li py + 69 0.298649 5 Li s 127 -0.296494 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.278195D-02 - MO Center= 7.2D-01, -1.6D+00, 6.3D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.183242D-02 + MO Center= 6.3D-01, -1.6D+00, 6.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.535969 1 Li pz 15 2.405270 1 Li px - 103 -1.577305 6 Li px 105 1.514584 6 Li pz - 133 -1.118074 7 Li py 75 1.103747 5 Li py - 76 0.990001 5 Li pz 132 -0.985466 7 Li px - 127 0.461406 7 Li s 69 -0.450112 5 Li s + 17 -2.512567 1 Li pz 15 2.436406 1 Li px + 103 -1.535906 6 Li px 105 1.494989 6 Li pz + 133 -1.062488 7 Li py 132 -1.055418 7 Li px + 75 1.047292 5 Li py 76 1.027569 5 Li pz + 73 -0.452745 5 Li s 127 0.381501 7 Li s - Vector 29 Occ=0.000000D+00 E=-3.936223D-02 - MO Center= 1.1D-01, -1.2D+00, 8.6D-02, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.813553D-02 + MO Center= 1.6D-01, -1.3D+00, 1.3D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.777887 1 Li s 73 -7.385019 5 Li s - 131 -7.161165 7 Li s 102 -4.796851 6 Li s - 16 4.120769 1 Li py 104 1.594186 6 Li py - 15 1.498879 1 Li px 17 1.422667 1 Li pz - 133 -1.351670 7 Li py 75 -1.332514 5 Li py + 14 20.895941 1 Li s 131 -8.792703 7 Li s + 73 -8.720713 5 Li s 16 4.179297 1 Li py + 102 -2.897407 6 Li s 104 1.710866 6 Li py + 17 1.658916 1 Li pz 15 1.600205 1 Li px + 76 -1.546800 5 Li pz 132 -1.512036 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.856246D-02 - MO Center= -1.6D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.727679D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.788404 1 Li s 73 -10.153781 5 Li s - 131 -9.790786 7 Li s 102 7.574013 6 Li s - 16 3.968960 1 Li py 76 -2.472909 5 Li pz - 132 -2.419682 7 Li px 103 -1.269682 6 Li px - 105 -1.250886 6 Li pz 98 1.050735 6 Li s + 14 12.467858 1 Li s 73 -10.341340 5 Li s + 131 -10.264667 7 Li s 102 8.526834 6 Li s + 16 3.773095 1 Li py 76 -2.459334 5 Li pz + 132 -2.435838 7 Li px 103 -1.409504 6 Li px + 105 -1.396438 6 Li pz 98 1.294547 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.206540D-02 - MO Center= 9.3D-02, -1.3D+00, 3.7D-02, r^2= 8.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.058873D-02 + MO Center= 6.1D-02, -1.3D+00, 7.0D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.074779 1 Li s 73 -17.286980 5 Li s - 131 -14.994434 7 Li s 76 -4.782997 5 Li pz - 15 4.577502 1 Li px 132 -4.473800 7 Li px - 17 3.624225 1 Li pz 104 2.827144 6 Li py - 10 2.425057 1 Li s 102 -2.384725 6 Li s + 14 33.428108 1 Li s 73 -16.293748 5 Li s + 131 -15.916422 7 Li s 76 -4.592085 5 Li pz + 132 -4.533354 7 Li px 15 4.173661 1 Li px + 17 3.963726 1 Li pz 104 2.737555 6 Li py + 10 2.528579 1 Li s 98 -1.784621 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.116599D-02 - MO Center= -1.9D-01, -2.4D+00, -2.5D-01, r^2= 7.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.925409D-02 + MO Center= -4.2D-01, -2.4D+00, -4.3D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.541042 7 Li s 73 46.042090 5 Li s - 17 18.670092 1 Li pz 15 -18.224975 1 Li px - 134 6.254002 7 Li pz 74 -6.138284 5 Li px - 75 -5.651254 5 Li py 133 5.632515 7 Li py - 132 -5.457233 7 Li px 76 5.338778 5 Li pz + 73 46.263172 5 Li s 131 -46.337908 7 Li s + 17 18.656875 1 Li pz 15 -18.386921 1 Li px + 134 6.764482 7 Li pz 74 -6.673229 5 Li px + 75 -5.464371 5 Li py 133 5.429917 7 Li py + 76 5.044014 5 Li pz 132 -5.006722 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.724204D-02 - MO Center= -1.7D+00, -7.1D-01, 1.3D+00, r^2= 8.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.676074D-02 + MO Center= -1.0D+00, -1.0D+00, -9.9D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.089280 1 Li s 131 -18.415176 7 Li s - 73 -8.380175 5 Li s 134 6.201783 7 Li pz - 17 4.855962 1 Li pz 103 3.763043 6 Li px - 15 -3.424583 1 Li px 105 -3.005743 6 Li pz - 16 2.963074 1 Li py 102 -2.799768 6 Li s + 14 51.929939 1 Li s 73 -23.836170 5 Li s + 131 -23.933671 7 Li s 134 5.505481 7 Li pz + 74 5.455867 5 Li px 16 4.836798 1 Li py + 102 -3.223758 6 Li s 76 -3.057978 5 Li pz + 132 -3.003453 7 Li px 75 2.112759 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.723839D-02 - MO Center= 8.4D-01, -9.2D-01, -2.1D+00, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.571962D-02 + MO Center= 3.1D-01, -7.2D-01, 3.5D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.873663 1 Li s 73 -23.768935 5 Li s - 131 -17.936924 7 Li s 74 6.668308 5 Li px - 16 4.631574 1 Li py 102 -4.403149 6 Li s - 15 3.621209 1 Li px 132 -3.166032 7 Li px - 105 2.864834 6 Li pz 134 2.736837 7 Li pz + 131 -5.498449 7 Li s 73 5.429522 5 Li s + 17 4.534231 1 Li pz 15 -4.507320 1 Li px + 105 -4.048761 6 Li pz 103 3.942369 6 Li px + 134 3.723244 7 Li pz 74 -3.691320 5 Li px + 69 1.043609 5 Li s 127 -1.018903 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.441908D-02 - MO Center= 8.8D-01, -9.2D-01, 8.4D-01, r^2= 8.1D+01 + Vector 35 Occ=0.000000D+00 E=-2.340888D-02 + MO Center= 2.1D-01, -6.6D-01, 2.4D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 48.185443 6 Li s 14 -42.084450 1 Li s - 103 -8.708749 6 Li px 105 -8.606970 6 Li pz - 17 -7.625576 1 Li pz 15 -7.452179 1 Li px - 73 -3.443413 5 Li s 131 -2.690383 7 Li s - 150 -1.874268 8 H s 10 -1.700174 1 Li s + 102 -39.070810 6 Li s 14 38.307592 1 Li s + 103 7.189068 6 Li px 105 6.974706 6 Li pz + 15 6.606020 1 Li px 17 6.594388 1 Li pz + 10 3.871065 1 Li s 69 -2.344931 5 Li s + 127 -2.342784 7 Li s 12 1.589795 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.291230D-02 - MO Center= -1.5D+00, 1.2D-01, -1.6D+00, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.235582D-02 + MO Center= -1.5D+00, 9.4D-02, -1.6D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.295269 7 Li s 73 19.090567 5 Li s - 132 -5.265547 7 Li px 76 5.225210 5 Li pz - 15 -3.550998 1 Li px 17 3.443360 1 Li pz - 33 -2.677080 2 H s 53 2.597369 4 H s - 103 -2.541541 6 Li px 134 2.384417 7 Li pz + 73 17.537567 5 Li s 131 -17.304937 7 Li s + 76 5.101913 5 Li pz 132 -5.030577 7 Li px + 105 2.865924 6 Li pz 103 -2.710294 6 Li px + 33 -2.631342 2 H s 17 2.613132 1 Li pz + 53 2.608229 4 H s 15 -2.482938 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.218309D-02 - MO Center= -1.7D-01, -7.3D-01, 5.6D-03, r^2= 5.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.192644D-02 + MO Center= 6.3D-01, -9.1D-01, 6.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.696437 6 Li s 73 -8.934183 5 Li s - 10 8.482062 1 Li s 131 -7.802650 7 Li s - 127 -3.940799 7 Li s 69 -3.847069 5 Li s - 14 3.070186 1 Li s 105 -2.794252 6 Li pz - 103 -2.692535 6 Li px 12 2.383335 1 Li py + 102 27.914272 6 Li s 14 -17.808202 1 Li s + 10 7.177943 1 Li s 73 -5.369461 5 Li s + 103 -5.274809 6 Li px 105 -5.264350 6 Li pz + 131 -4.779353 7 Li s 17 -3.595892 1 Li pz + 15 -3.477619 1 Li px 69 -3.319102 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.992504D-02 - MO Center= -2.9D-01, -7.9D-01, -3.2D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.843635D-02 + MO Center= -4.4D-01, -9.6D-01, -4.8D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.100213 1 Li s 102 -16.881301 6 Li s - 131 -8.293691 7 Li s 73 -7.775333 5 Li s - 98 -7.686809 6 Li s 17 3.955158 1 Li pz - 15 3.890004 1 Li px 16 3.876946 1 Li py - 53 3.697232 4 H s 33 3.666194 2 H s + 14 33.423882 1 Li s 102 -14.773156 6 Li s + 131 -9.030200 7 Li s 73 -8.468376 5 Li s + 98 -7.392878 6 Li s 17 4.272138 1 Li pz + 15 4.144872 1 Li px 33 3.913514 2 H s + 53 3.918539 4 H s 16 3.653754 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.563957D-02 - MO Center= -6.7D-01, 6.0D-01, -4.0D-01, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-1.481163D-02 + MO Center= -5.1D-01, 7.9D-01, -2.6D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.528063 5 Li s 131 -19.532173 7 Li s - 15 -10.730128 1 Li px 17 10.222242 1 Li pz - 127 6.056730 7 Li s 69 -5.690939 5 Li s - 11 4.976106 1 Li px 74 -4.258463 5 Li px - 134 3.768707 7 Li pz 102 -3.707276 6 Li s + 73 24.333563 5 Li s 131 -20.682507 7 Li s + 15 -10.154726 1 Li px 17 10.165818 1 Li pz + 127 5.956878 7 Li s 69 -5.656293 5 Li s + 102 -5.122246 6 Li s 11 4.779349 1 Li px + 134 4.302113 7 Li pz 74 -4.268610 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.546425D-02 - MO Center= -1.6D+00, -2.2D-01, -1.8D+00, r^2= 5.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.466406D-02 + MO Center= -9.5D-01, -1.7D-02, -1.2D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 17.401593 7 Li s 102 -14.156647 6 Li s - 14 -8.934478 1 Li s 10 7.140085 1 Li s - 73 5.415847 5 Li s 17 -4.014548 1 Li pz - 13 3.800386 1 Li pz 98 -3.701248 6 Li s - 132 3.549257 7 Li px 105 2.661375 6 Li pz + 102 18.975952 6 Li s 131 -12.490383 7 Li s + 10 -7.407839 1 Li s 14 -5.973248 1 Li s + 98 4.790672 6 Li s 13 -3.870275 1 Li pz + 105 -3.212710 6 Li pz 103 -3.133332 6 Li px + 17 2.935694 1 Li pz 132 -2.804656 7 Li px - Vector 41 Occ=0.000000D+00 E=-1.272653D-02 - MO Center= 4.6D-01, 1.4D+00, 4.8D-01, r^2= 6.1D+01 + Vector 41 Occ=0.000000D+00 E=-1.180861D-02 + MO Center= 6.1D-02, 1.4D+00, 7.5D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.218936 1 Li s 73 -16.706325 5 Li s - 131 -16.606442 7 Li s 16 6.214116 1 Li py - 102 -5.169581 6 Li s 98 -4.533237 6 Li s - 134 4.167549 7 Li pz 74 4.144511 5 Li px - 10 3.434346 1 Li s 76 -2.484455 5 Li pz + 14 37.538170 1 Li s 73 -20.032628 5 Li s + 131 -19.967631 7 Li s 16 6.241681 1 Li py + 134 4.549035 7 Li pz 74 4.509992 5 Li px + 76 -3.381565 5 Li pz 132 -3.316655 7 Li px + 98 -3.197230 6 Li s 102 2.271171 6 Li s - Vector 42 Occ=0.000000D+00 E= 7.515355D-04 - MO Center= 9.4D-02, -2.1D+00, 1.4D-01, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E= 3.318618D-04 + MO Center= 1.8D-01, -1.5D+00, 1.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.393975 6 Li s 73 -8.572568 5 Li s - 131 -7.902809 7 Li s 14 4.465237 1 Li s - 98 -4.238914 6 Li s 69 -4.118482 5 Li s - 127 -4.119088 7 Li s 10 3.736218 1 Li s - 33 2.679625 2 H s 53 2.561959 4 H s + 102 14.290254 6 Li s 69 -4.845521 5 Li s + 98 -4.795333 6 Li s 127 -4.819059 7 Li s + 14 -4.579526 1 Li s 10 3.983143 1 Li s + 73 -3.463388 5 Li s 131 -3.405049 7 Li s + 33 3.026399 2 H s 53 3.022354 4 H s - Vector 43 Occ=0.000000D+00 E= 1.317479D-03 - MO Center= 1.5D-02, 6.4D-01, 3.3D-02, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 2.008289D-03 + MO Center= -2.5D-01, 1.6D-03, -2.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.461736 1 Li s 102 -9.437368 6 Li s - 131 -4.512722 7 Li s 73 -4.190614 5 Li s - 127 3.262076 7 Li s 69 3.232150 5 Li s - 10 -2.530474 1 Li s 98 2.409639 6 Li s - 103 2.084510 6 Li px 105 2.055447 6 Li pz + 14 14.772724 1 Li s 73 -7.474872 5 Li s + 131 -7.338931 7 Li s 76 -1.426979 5 Li pz + 132 -1.394777 7 Li px 74 1.357384 5 Li px + 134 1.358650 7 Li pz 69 0.841261 5 Li s + 127 0.832812 7 Li s 16 0.823907 1 Li py - Vector 44 Occ=0.000000D+00 E= 5.140440D-03 - MO Center= -3.4D-01, -2.6D+00, -3.6D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 5.670946D-03 + MO Center= -3.8D-01, -2.5D+00, -4.0D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.201823 5 Li s 131 -24.241407 7 Li s - 17 11.746162 1 Li pz 15 -11.606067 1 Li px - 134 3.162524 7 Li pz 74 -3.112530 5 Li px - 75 -2.954131 5 Li py 33 -2.897377 2 H s - 53 2.903789 4 H s 133 2.891575 7 Li py + 73 25.356727 5 Li s 131 -25.398959 7 Li s + 17 12.132264 1 Li pz 15 -11.897260 1 Li px + 33 -3.676763 2 H s 53 3.685227 4 H s + 134 3.524836 7 Li pz 74 -3.471712 5 Li px + 75 -3.043194 5 Li py 133 3.036449 7 Li py - Vector 45 Occ=0.000000D+00 E= 7.134033D-03 - MO Center= -7.8D-01, -4.0D-01, -8.0D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.939999D-03 + MO Center= -1.1D+00, -2.0D+00, -1.1D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.694742 1 Li s 102 -9.542898 6 Li s - 131 -6.572592 7 Li s 73 -6.070589 5 Li s - 17 3.129608 1 Li pz 15 2.884177 1 Li px - 76 -1.943878 5 Li pz 132 -1.949304 7 Li px - 10 -1.854952 1 Li s 98 -1.587215 6 Li s + 73 10.215575 5 Li s 131 -10.163771 7 Li s + 33 -3.091952 2 H s 53 3.057827 4 H s + 17 2.649479 1 Li pz 15 -2.523919 1 Li px + 75 -1.751624 5 Li py 133 1.750685 7 Li py + 105 1.539404 6 Li pz 103 -1.417726 6 Li px - Vector 46 Occ=0.000000D+00 E= 8.163691D-03 - MO Center= -9.8D-01, -1.8D+00, -1.0D+00, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 8.198450D-03 + MO Center= -7.1D-01, -3.7D-01, -6.6D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.184906 7 Li s 73 14.073951 5 Li s - 17 4.575381 1 Li pz 15 -4.512651 1 Li px - 33 -3.174500 2 H s 53 3.169339 4 H s - 75 -2.296360 5 Li py 133 2.279551 7 Li py - 76 1.696941 5 Li pz 132 -1.689952 7 Li px + 14 21.791601 1 Li s 102 -10.420341 6 Li s + 73 -5.768142 5 Li s 131 -5.239416 7 Li s + 15 3.249714 1 Li px 17 2.984194 1 Li pz + 10 -2.392608 1 Li s 76 -1.794730 5 Li pz + 103 1.730872 6 Li px 132 -1.735497 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.689821D-02 - MO Center= -6.9D-01, -3.4D-01, -6.6D-01, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 1.610118D-02 + MO Center= -6.2D-01, -2.8D-01, -6.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.766768 5 Li s 131 -21.948206 7 Li s - 17 6.737990 1 Li pz 15 -6.674763 1 Li px - 33 -4.367384 2 H s 53 4.199852 4 H s - 76 3.661811 5 Li pz 132 -3.445451 7 Li px - 74 -3.306518 5 Li px 134 3.280742 7 Li pz + 73 18.064754 5 Li s 131 -18.084804 7 Li s + 17 5.132045 1 Li pz 15 -5.058685 1 Li px + 33 -4.036499 2 H s 53 4.032244 4 H s + 76 2.942254 5 Li pz 132 -2.919598 7 Li px + 134 2.870580 7 Li pz 74 -2.824128 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.738513D-02 - MO Center= 5.6D-01, -1.7D+00, 5.4D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.808164D-02 + MO Center= 5.5D-01, -1.8D+00, 5.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.956921 6 Li s 131 -17.336688 7 Li s - 73 -16.221225 5 Li s 14 11.232672 1 Li s - 98 -8.258795 6 Li s 132 -4.047688 7 Li px - 76 -3.887152 5 Li pz 103 -3.574446 6 Li px - 105 -3.412691 6 Li pz 16 3.192570 1 Li py + 102 23.233071 6 Li s 131 -17.460905 7 Li s + 73 -17.345020 5 Li s 14 12.203765 1 Li s + 98 -8.227861 6 Li s 76 -4.132185 5 Li pz + 132 -4.127084 7 Li px 103 -3.494799 6 Li px + 105 -3.425212 6 Li pz 16 3.178883 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.342474D-02 - MO Center= -1.0D+00, -1.1D+00, -1.0D+00, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.377659D-02 + MO Center= -9.9D-01, -1.1D+00, -9.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.575239 1 Li s 102 -24.056039 6 Li s - 15 5.081178 1 Li px 17 4.983099 1 Li pz - 103 4.147173 6 Li px 105 4.094434 6 Li pz - 10 -3.764844 1 Li s 98 3.296615 6 Li s - 16 2.787243 1 Li py 73 -2.280524 5 Li s + 14 28.060270 1 Li s 102 -22.669843 6 Li s + 15 4.951432 1 Li px 17 4.950863 1 Li pz + 103 4.045306 6 Li px 105 3.968378 6 Li pz + 10 -3.911279 1 Li s 98 3.646957 6 Li s + 16 2.386646 1 Li py 131 -2.267999 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.780712D-02 - MO Center= -5.5D-01, -6.5D-01, -5.6D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.844927D-02 + MO Center= -6.7D-01, -5.9D-01, -6.1D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.832266 7 Li s 73 4.801430 5 Li s - 17 3.453551 1 Li pz 15 -3.362637 1 Li px - 33 2.899712 2 H s 53 -2.786373 4 H s - 134 2.095577 7 Li pz 74 -2.084636 5 Li px - 103 1.834050 6 Li px 105 -1.809971 6 Li pz + 131 -10.899065 7 Li s 73 10.767890 5 Li s + 17 5.652149 1 Li pz 15 -5.564102 1 Li px + 33 3.143743 2 H s 53 -3.111990 4 H s + 134 2.974739 7 Li pz 74 -2.930245 5 Li px + 128 -1.688029 7 Li px 72 1.620243 5 Li pz - Vector 51 Occ=0.000000D+00 E= 2.973622D-02 - MO Center= -1.6D-01, -1.3D+00, -1.0D-01, r^2= 3.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.037539D-02 + MO Center= -8.2D-02, -1.2D+00, -5.1D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.720020 7 Li s 73 32.088446 5 Li s - 17 11.285540 1 Li pz 15 -10.929448 1 Li px - 33 4.775640 2 H s 132 -4.705878 7 Li px - 76 4.675106 5 Li pz 53 -4.557031 4 H s - 69 -4.333187 5 Li s 127 4.151408 7 Li s + 131 -34.853042 7 Li s 73 33.989939 5 Li s + 17 11.716200 1 Li pz 15 -11.414274 1 Li px + 132 -4.920354 7 Li px 76 4.892854 5 Li pz + 69 -4.684238 5 Li s 127 4.347014 7 Li s + 134 4.327012 7 Li pz 74 -4.058921 5 Li px - Vector 52 Occ=0.000000D+00 E= 3.076565D-02 - MO Center= 3.0D-01, -6.9D-01, 2.9D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 3.086337D-02 + MO Center= 8.7D-02, -5.0D-01, 1.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.800550 1 Li s 98 6.524257 6 Li s - 73 -4.523066 5 Li s 131 -4.021455 7 Li s - 127 -2.429386 7 Li s 69 -2.358685 5 Li s - 100 2.224754 6 Li py 99 -2.123360 6 Li px - 101 -2.021650 6 Li pz 16 1.783363 1 Li py + 14 18.559994 1 Li s 73 -9.646351 5 Li s + 98 5.881514 6 Li s 131 -4.895351 7 Li s + 102 -3.610524 6 Li s 127 -2.938066 7 Li s + 69 -2.388345 5 Li s 100 2.246786 6 Li py + 16 2.171900 1 Li py 10 -1.873866 1 Li s - Vector 53 Occ=0.000000D+00 E= 3.281901D-02 - MO Center= -6.3D-01, -1.7D+00, -7.2D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.337596D-02 + MO Center= -4.0D-01, -1.9D+00, -4.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.594523 1 Li s 102 -17.272284 6 Li s - 73 -16.178482 5 Li s 131 -15.401495 7 Li s - 53 5.034724 4 H s 33 4.753674 2 H s - 16 3.908327 1 Li py 15 3.637257 1 Li px - 17 3.308387 1 Li pz 74 3.065999 5 Li px + 14 43.880615 1 Li s 102 -14.634354 6 Li s + 131 -14.432656 7 Li s 73 -14.264163 5 Li s + 33 5.000304 2 H s 53 4.969919 4 H s + 98 -3.400455 6 Li s 15 3.309501 1 Li px + 17 3.324130 1 Li pz 16 2.887440 1 Li py - Vector 54 Occ=0.000000D+00 E= 4.832019D-02 - MO Center= -6.0D-01, -1.7D+00, -6.1D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.779105D-02 + MO Center= -6.1D-01, -1.7D+00, -6.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.100717 1 Li s 131 -14.077351 7 Li s - 73 -13.963044 5 Li s 10 -12.362246 1 Li s - 102 -7.135429 6 Li s 69 4.941413 5 Li s - 127 4.939524 7 Li s 53 -4.862787 4 H s - 33 -4.780431 2 H s 98 4.629457 6 Li s + 14 35.532801 1 Li s 73 -13.887611 5 Li s + 131 -13.865901 7 Li s 10 -11.791432 1 Li s + 102 -6.849343 6 Li s 33 -4.866539 2 H s + 53 -4.858991 4 H s 69 4.764712 5 Li s + 127 4.753741 7 Li s 98 4.486151 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.950254D-02 - MO Center= -9.0D-01, -1.0D+00, -9.0D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.807627D-02 + MO Center= -1.0D+00, -1.0D+00, -1.0D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.851355 1 Li s 73 -7.939048 5 Li s - 131 -7.788944 7 Li s 98 -5.899153 6 Li s - 10 -3.588120 1 Li s 102 3.499727 6 Li s - 16 3.092137 1 Li py 33 3.036354 2 H s - 53 2.998869 4 H s 12 -2.404057 1 Li py + 14 13.809472 1 Li s 131 -8.186698 7 Li s + 73 -8.086726 5 Li s 98 -5.633785 6 Li s + 10 -3.525705 1 Li s 16 3.155094 1 Li py + 102 3.076673 6 Li s 53 2.557213 4 H s + 33 2.505235 2 H s 12 -2.419318 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.590197D-02 - MO Center= 2.3D-02, -5.7D-01, 2.9D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.574441D-02 + MO Center= 1.2D-01, -6.6D-01, 9.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.962148 7 Li s 73 8.826313 5 Li s - 53 4.880474 4 H s 33 -4.734159 2 H s - 127 4.708425 7 Li s 69 -4.679813 5 Li s - 17 2.466266 1 Li pz 15 -2.450184 1 Li px - 76 1.917391 5 Li pz 132 -1.915881 7 Li px + 73 8.191360 5 Li s 131 -8.078417 7 Li s + 33 -4.925609 2 H s 53 4.933109 4 H s + 69 -4.406505 5 Li s 127 4.342833 7 Li s + 17 2.169103 1 Li pz 15 -2.149361 1 Li px + 76 1.799742 5 Li pz 132 -1.761025 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.602772D-02 - MO Center= -6.4D-01, -1.2D+00, -6.3D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 7.432586D-02 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.495095 2 H s 53 7.453366 4 H s - 10 -6.671386 1 Li s 11 -2.227285 1 Li px - 13 -2.192624 1 Li pz 102 1.778840 6 Li s - 127 -1.416215 7 Li s 94 -1.366188 6 Li s - 69 -1.349223 5 Li s 12 -1.247844 1 Li py + 33 7.648477 2 H s 53 7.622811 4 H s + 10 -6.741381 1 Li s 102 2.807577 6 Li s + 11 -2.211979 1 Li px 13 -2.141505 1 Li pz + 94 -1.345929 6 Li s 127 -1.291845 7 Li s + 69 -1.238960 5 Li s 98 -1.210483 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.079741D-02 - MO Center= 5.3D-01, 3.4D+00, 5.5D-01, r^2= 1.5D+01 + Vector 58 Occ=0.000000D+00 E= 8.203709D-02 + MO Center= 5.3D-01, 3.5D+00, 5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.708114 6 Li s 14 -10.836688 1 Li s - 150 -5.240159 8 H s 43 5.087294 3 H s - 73 -3.915505 5 Li s 131 -3.648293 7 Li s - 103 -3.064036 6 Li px 105 -3.021282 6 Li pz - 149 2.700418 8 H s 42 -2.660581 3 H s + 102 18.743700 6 Li s 14 -11.788479 1 Li s + 150 -5.263868 8 H s 43 5.148548 3 H s + 73 -3.611639 5 Li s 131 -3.168253 7 Li s + 103 -3.029917 6 Li px 105 -2.989079 6 Li pz + 149 2.739779 8 H s 42 -2.709645 3 H s - Vector 59 Occ=0.000000D+00 E= 8.270185D-02 - MO Center= -5.8D-01, -1.4D+00, -5.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.280896D-02 + MO Center= -6.3D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.976324 5 Li s 131 5.996003 7 Li s - 69 5.507233 5 Li s 127 -5.472097 7 Li s - 13 4.127840 1 Li pz 11 -4.027724 1 Li px - 15 3.109407 1 Li px 17 -3.124950 1 Li pz - 130 1.920495 7 Li pz 70 -1.898865 5 Li px + 131 5.967043 7 Li s 73 -5.852677 5 Li s + 69 5.652825 5 Li s 127 -5.645705 7 Li s + 13 4.115169 1 Li pz 11 -3.975505 1 Li px + 15 3.055902 1 Li px 17 -3.009463 1 Li pz + 130 2.051675 7 Li pz 70 -2.013621 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.965635D-02 - MO Center= -1.2D-02, -8.0D-01, -3.1D-02, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 8.901070D-02 + MO Center= 4.9D-02, -8.6D-01, 2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.120540 1 Li s 98 -6.244414 6 Li s - 131 -4.686910 7 Li s 73 -4.570236 5 Li s - 10 4.527722 1 Li s 53 3.470246 4 H s - 33 3.435263 2 H s 69 -2.993496 5 Li s - 127 -2.953274 7 Li s 102 -1.902034 6 Li s + 14 10.296518 1 Li s 98 -6.254865 6 Li s + 131 -4.633851 7 Li s 73 -4.547027 5 Li s + 10 4.152101 1 Li s 53 3.956939 4 H s + 33 3.927369 2 H s 69 -3.117349 5 Li s + 127 -3.032465 7 Li s 99 1.782835 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.136814D-01 - MO Center= -6.4D-01, -6.9D-01, -6.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.124188D-01 + MO Center= -6.0D-01, -6.7D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.525415 2 H s 53 -2.508281 4 H s - 13 -1.051374 1 Li pz 11 1.038837 1 Li px - 52 0.951047 4 H s 32 -0.941199 2 H s - 83 0.588826 5 Li dxx 146 -0.582364 7 Li dzz - 142 0.434377 7 Li dxy 87 -0.420583 5 Li dyz + 33 2.410167 2 H s 53 -2.397457 4 H s + 13 -0.948467 1 Li pz 11 0.921209 1 Li px + 52 0.916171 4 H s 32 -0.910965 2 H s + 83 0.557510 5 Li dxx 146 -0.550543 7 Li dzz + 131 -0.498785 7 Li s 73 0.447249 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.212869D-01 - MO Center= -1.6D-01, -1.1D+00, -9.5D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.215244D-01 + MO Center= -1.4D-01, -1.1D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.844391 1 Li s 53 -2.778070 4 H s - 33 -1.774028 2 H s 98 -1.506273 6 Li s - 14 1.348691 1 Li s 11 1.218439 1 Li px - 94 1.133890 6 Li s 131 -1.011982 7 Li s - 99 0.957063 6 Li px 101 0.817432 6 Li pz + 10 2.915214 1 Li s 53 -2.399705 4 H s + 33 -2.298270 2 H s 98 -1.436554 6 Li s + 14 1.420671 1 Li s 94 1.152911 6 Li s + 11 0.982183 1 Li px 131 -0.968580 7 Li s + 13 0.906389 1 Li pz 73 -0.900241 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.228796D-01 - MO Center= -2.3D-01, -9.1D-01, -3.1D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.244588D-01 + MO Center= -2.4D-01, -9.1D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.063760 2 H s 53 -3.407902 4 H s - 13 -2.084463 1 Li pz 11 1.782152 1 Li px - 73 1.674602 5 Li s 131 -1.509083 7 Li s - 69 -1.201326 5 Li s 17 1.183103 1 Li pz - 15 -1.094698 1 Li px 127 1.096993 7 Li s + 33 3.703095 2 H s 53 -3.602283 4 H s + 13 -1.968790 1 Li pz 11 1.909127 1 Li px + 73 1.515273 5 Li s 131 -1.505616 7 Li s + 69 -1.247734 5 Li s 127 1.226650 7 Li s + 17 1.114174 1 Li pz 15 -1.083400 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.378532D-01 - MO Center= -5.4D-01, -9.4D-01, -5.6D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.373187D-01 + MO Center= -5.2D-01, -9.3D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.174029 1 Li s 98 -2.310528 6 Li s - 53 2.092010 4 H s 69 -2.086882 5 Li s - 127 -2.080395 7 Li s 33 2.064951 2 H s - 14 1.304728 1 Li s 6 -0.841635 1 Li s - 99 0.794498 6 Li px 101 0.789336 6 Li pz + 10 2.993218 1 Li s 98 -2.451128 6 Li s + 33 2.248005 2 H s 53 2.233247 4 H s + 69 -2.042325 5 Li s 127 -2.052008 7 Li s + 14 1.136443 1 Li s 99 0.836649 6 Li px + 101 0.824133 6 Li pz 6 -0.812844 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.450461D-01 - MO Center= -6.8D-01, -7.7D-01, -6.6D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.436086D-01 + MO Center= -6.4D-01, -7.7D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.982604 5 Li s 131 -3.987976 7 Li s - 53 3.186227 4 H s 33 -3.154913 2 H s - 17 1.751720 1 Li pz 15 -1.721525 1 Li px - 69 -1.484917 5 Li s 127 1.456956 7 Li s - 85 -0.858200 5 Li dxz 143 0.849800 7 Li dxz + 73 -3.648842 5 Li s 131 3.621065 7 Li s + 33 3.351691 2 H s 53 -3.353200 4 H s + 17 -1.611449 1 Li pz 69 1.618651 5 Li s + 127 -1.593761 7 Li s 15 1.585634 1 Li px + 13 0.872404 1 Li pz 11 -0.864136 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.574114D-01 - MO Center= -6.0D-01, -7.6D-01, -5.9D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.564891D-01 + MO Center= -5.5D-01, -7.3D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.886873 1 Li s 98 -4.043121 6 Li s - 33 3.114865 2 H s 53 3.043694 4 H s - 127 -1.928210 7 Li s 69 -1.911086 5 Li s - 12 1.290489 1 Li py 84 1.170968 5 Li dxy - 145 1.167921 7 Li dyz 6 -1.114679 1 Li s + 10 4.374968 1 Li s 98 -3.775082 6 Li s + 33 3.166931 2 H s 53 3.151033 4 H s + 69 -1.829807 5 Li s 127 -1.824456 7 Li s + 102 1.225973 6 Li s 12 1.145639 1 Li py + 84 1.145324 5 Li dxy 145 1.141166 7 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.701144D-01 - MO Center= 1.3D-01, -1.1D+00, 1.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.713144D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.054392 4 H s 33 1.042286 2 H s - 87 -0.972650 5 Li dyz 142 0.975923 7 Li dxy - 116 -0.942297 6 Li dyz 113 0.919848 6 Li dxy - 32 0.897781 2 H s 52 -0.884954 4 H s - 73 -0.714765 5 Li s 131 0.694318 7 Li s + 33 1.056791 2 H s 53 -1.050026 4 H s + 142 0.981316 7 Li dxy 87 -0.975825 5 Li dyz + 32 0.932825 2 H s 52 -0.934304 4 H s + 116 -0.924645 6 Li dyz 113 0.908928 6 Li dxy + 73 -0.741837 5 Li s 131 0.719715 7 Li s - Vector 68 Occ=0.000000D+00 E= 1.866524D-01 - MO Center= -2.1D-01, -7.1D-01, -2.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.862726D-01 + MO Center= -2.4D-01, -7.1D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.869788 6 Li s 14 -2.611273 1 Li s - 10 2.497995 1 Li s 98 -1.908451 6 Li s - 73 -1.116170 5 Li s 131 -1.114429 7 Li s - 142 -1.024820 7 Li dxy 87 -1.014834 5 Li dyz - 103 -0.846695 6 Li px 105 -0.833682 6 Li pz + 102 4.313181 6 Li s 14 -2.770096 1 Li s + 10 2.373456 1 Li s 98 -1.683938 6 Li s + 87 -1.003474 5 Li dyz 142 -1.002224 7 Li dxy + 73 -0.787811 5 Li s 131 -0.770756 7 Li s + 103 -0.759080 6 Li px 105 -0.750318 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.066252D-01 - MO Center= 4.4D-02, -1.3D+00, 3.9D-02, r^2= 1.3D+01 + Vector 69 Occ=0.000000D+00 E= 2.063391D-01 + MO Center= 5.8D-02, -1.3D+00, 5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.997054 1 Li s 10 3.311823 1 Li s - 69 -3.233464 5 Li s 127 -3.233548 7 Li s - 33 3.211947 2 H s 53 3.202985 4 H s - 73 -1.938714 5 Li s 131 -1.917658 7 Li s - 114 1.514663 6 Li dxz 98 -1.391273 6 Li s + 14 4.157820 1 Li s 33 3.454966 2 H s + 53 3.412614 4 H s 10 3.140455 1 Li s + 69 -3.071053 5 Li s 127 -3.071524 7 Li s + 73 -1.811669 5 Li s 131 -1.767532 7 Li s + 98 -1.712817 6 Li s 114 1.530774 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.200135D-01 - MO Center= 2.3D-01, -1.1D+00, 2.0D-01, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.204747D-01 + MO Center= 2.3D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.441693 6 Li s 14 -4.846449 1 Li s - 73 2.692318 5 Li s 131 2.562647 7 Li s - 33 -2.345923 2 H s 53 -2.164482 4 H s - 69 -1.627184 5 Li s 127 -1.614813 7 Li s - 99 -1.473626 6 Li px 101 -1.429824 6 Li pz + 98 5.251467 6 Li s 14 -4.620281 1 Li s + 131 2.966581 7 Li s 73 2.810536 5 Li s + 53 -2.047698 4 H s 33 -1.917366 2 H s + 69 -1.776532 5 Li s 127 -1.755307 7 Li s + 10 1.541814 1 Li s 101 -1.375802 6 Li pz - Vector 71 Occ=0.000000D+00 E= 2.208740D-01 - MO Center= -4.4D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.210340D-01 + MO Center= -4.8D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.651344 7 Li s 73 -3.610872 5 Li s - 33 3.334763 2 H s 53 -3.302465 4 H s - 17 -2.063912 1 Li pz 15 2.021939 1 Li px - 9 -1.311540 1 Li pz 7 1.267109 1 Li px - 145 1.050091 7 Li dyz 84 -1.042874 5 Li dxy + 73 -3.417155 5 Li s 131 3.302092 7 Li s + 33 3.108886 2 H s 53 -3.062103 4 H s + 17 -1.971220 1 Li pz 15 1.959617 1 Li px + 9 -1.262490 1 Li pz 7 1.242942 1 Li px + 84 -1.055328 5 Li dxy 145 1.055577 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.400759D-01 - MO Center= -3.4D-01, -1.4D+00, -3.3D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.374030D-01 + MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.060660 6 Li s 33 5.603543 2 H s - 53 5.461940 4 H s 14 4.135089 1 Li s - 6 -1.796910 1 Li s 101 1.473080 6 Li pz - 99 1.443505 6 Li px 73 -1.373135 5 Li s - 131 -1.276718 7 Li s 32 1.096839 2 H s + 98 6.377969 6 Li s 33 -5.736153 2 H s + 53 -5.726593 4 H s 14 -3.786193 1 Li s + 6 1.687592 1 Li s 99 -1.518643 6 Li px + 101 -1.497269 6 Li pz 131 1.330556 7 Li s + 73 1.274025 5 Li s 94 1.162866 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.438221D-01 - MO Center= 6.7D-03, -1.1D+00, -1.4D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.443671D-01 + MO Center= -2.7D-02, -1.2D+00, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.502001 4 H s 33 -3.091024 2 H s - 131 -3.097239 7 Li s 73 2.923597 5 Li s - 69 -2.725564 5 Li s 127 2.672017 7 Li s - 52 1.947099 4 H s 32 -1.862442 2 H s - 65 -1.072528 5 Li s 68 -1.075107 5 Li pz + 33 3.439142 2 H s 53 -3.407508 4 H s + 73 -2.791249 5 Li s 131 2.770121 7 Li s + 69 2.698293 5 Li s 127 -2.702188 7 Li s + 32 2.039639 2 H s 52 -2.021869 4 H s + 65 1.109296 5 Li s 123 -1.114395 7 Li s - Vector 74 Occ=0.000000D+00 E= 2.625034D-01 - MO Center= -9.7D-01, -1.4D+00, -9.4D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.600306D-01 + MO Center= -9.6D-01, -1.2D+00, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.561589 4 H s 29 -1.467420 1 Li dzz - 24 1.449133 1 Li dxx 32 1.410530 2 H s - 127 0.638400 7 Li s 69 -0.549209 5 Li s - 146 -0.548905 7 Li dzz 83 0.532281 5 Li dxx - 128 0.485093 7 Li px 72 -0.472781 5 Li pz + 52 -1.364681 4 H s 24 1.343944 1 Li dxx + 29 -1.349205 1 Li dzz 32 1.292994 2 H s + 127 0.779049 7 Li s 69 -0.739840 5 Li s + 146 -0.595905 7 Li dzz 83 0.589417 5 Li dxx + 128 0.546650 7 Li px 72 -0.540398 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.734574D-01 - MO Center= 2.2D-01, -1.2D+00, 2.3D-01, r^2= 1.8D+01 + Vector 75 Occ=0.000000D+00 E= 2.732196D-01 + MO Center= 1.5D-01, -1.1D+00, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.109201 2 H s 53 5.057606 4 H s - 94 -4.658823 6 Li s 102 4.509077 6 Li s - 32 3.922623 2 H s 52 3.769125 4 H s - 73 -3.266960 5 Li s 95 3.240191 6 Li px - 97 3.161749 6 Li pz 131 -3.051595 7 Li s + 33 5.148344 2 H s 53 5.157366 4 H s + 94 -4.202111 6 Li s 32 3.968858 2 H s + 52 3.943997 4 H s 102 3.542554 6 Li s + 14 3.423121 1 Li s 131 -3.025367 7 Li s + 73 -2.981770 5 Li s 65 -2.841171 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.767745D-01 - MO Center= -5.8D-01, -8.2D-01, -5.8D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.741179D-01 + MO Center= -6.1D-01, -8.5D-01, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.611671 1 Li s 102 -3.769135 6 Li s - 73 -3.310816 5 Li s 131 -3.267738 7 Li s - 32 1.844261 2 H s 52 1.808232 4 H s - 27 1.234913 1 Li dyy 98 1.116046 6 Li s - 94 -1.068981 6 Li s 25 1.056616 1 Li dxy + 14 10.363657 1 Li s 102 -3.842959 6 Li s + 131 -3.144423 7 Li s 73 -3.115095 5 Li s + 32 1.892678 2 H s 52 1.893142 4 H s + 27 1.165279 1 Li dyy 25 1.136400 1 Li dxy + 28 1.130268 1 Li dyz 15 1.046800 1 Li px - Vector 77 Occ=0.000000D+00 E= 2.975491D-01 - MO Center= -3.5D-01, -1.1D+00, -3.8D-01, r^2= 1.9D+01 + Vector 77 Occ=0.000000D+00 E= 2.973781D-01 + MO Center= -3.1D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.424927 5 Li s 131 -10.209125 7 Li s - 33 -5.422189 2 H s 53 5.336582 4 H s - 32 -4.810828 2 H s 52 4.710022 4 H s - 65 -3.334297 5 Li s 68 -3.315198 5 Li pz - 124 3.292704 7 Li px 123 3.270797 7 Li s + 73 9.720273 5 Li s 131 -9.673173 7 Li s + 33 -5.344954 2 H s 53 5.347901 4 H s + 32 -4.794681 2 H s 52 4.795583 4 H s + 65 -3.207194 5 Li s 68 -3.165010 5 Li pz + 123 3.177341 7 Li s 124 3.127771 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.010036D-01 - MO Center= -4.9D-02, -1.1D+00, -4.5D-02, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.039196D-01 + MO Center= -8.7D-02, -1.0D+00, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.336181 1 Li s 102 -9.769548 6 Li s - 10 -6.658390 1 Li s 6 -4.006835 1 Li s - 131 -3.796814 7 Li s 9 -3.634319 1 Li pz - 7 -3.506491 1 Li px 94 3.324234 6 Li s - 95 -3.042707 6 Li px 114 2.785501 6 Li dxz + 14 14.656864 1 Li s 102 -8.368262 6 Li s + 10 -6.772363 1 Li s 6 -3.668581 1 Li s + 94 3.267106 6 Li s 7 -3.241127 1 Li px + 9 -3.187481 1 Li pz 73 -3.127022 5 Li s + 131 -3.062526 7 Li s 98 2.839821 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.252492D-01 - MO Center= -3.7D-01, -4.9D-01, -4.0D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.282957D-01 + MO Center= -2.0D-01, -5.8D-01, -1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.706539 6 Li s 73 -3.541275 5 Li s - 131 -3.445838 7 Li s 26 2.796792 1 Li dxz - 65 2.742639 5 Li s 123 2.705346 7 Li s - 94 -2.572414 6 Li s 10 -2.369002 1 Li s - 95 2.032938 6 Li px 97 1.983465 6 Li pz + 102 9.025517 6 Li s 131 -3.461713 7 Li s + 73 -3.311168 5 Li s 94 -3.052860 6 Li s + 26 2.639011 1 Li dxz 98 -2.532004 6 Li s + 123 2.536030 7 Li s 65 2.498840 5 Li s + 14 -2.394490 1 Li s 95 2.303201 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.496560D-01 - MO Center= 1.0D-01, 1.9D+00, -2.5D-02, r^2= 1.7D+01 + Vector 80 Occ=0.000000D+00 E= 3.496864D-01 + MO Center= 5.8D-02, 8.9D-01, -4.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.919970 1 Li s 73 -4.905646 5 Li s - 6 -2.372508 1 Li s 102 -2.341621 6 Li s - 131 -2.259066 7 Li s 10 -1.809306 1 Li s - 69 1.639795 5 Li s 33 -1.500189 2 H s - 32 -1.486357 2 H s 98 1.409341 6 Li s + 73 9.342225 5 Li s 14 -7.183173 1 Li s + 131 -3.051835 7 Li s 33 2.677861 2 H s + 32 2.494307 2 H s 15 -2.212634 1 Li px + 65 -2.217772 5 Li s 69 -2.204689 5 Li s + 7 2.184644 1 Li px 17 2.146769 1 Li pz - Vector 81 Occ=0.000000D+00 E= 3.501571D-01 - MO Center= -5.5D-01, -6.4D-01, -4.3D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.497889D-01 + MO Center= -5.8D-01, 2.9D-01, -8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.329791 7 Li s 73 -9.380494 5 Li s - 17 -3.410272 1 Li pz 15 3.358275 1 Li px - 53 3.360048 4 H s 33 -3.041475 2 H s - 52 3.007916 4 H s 9 2.773884 1 Li pz - 32 -2.694778 2 H s 7 -2.504440 1 Li px + 131 10.359671 7 Li s 14 -5.673272 1 Li s + 73 -5.407409 5 Li s 53 2.929073 4 H s + 17 -2.837583 1 Li pz 15 2.707344 1 Li px + 52 2.677652 4 H s 9 2.461363 1 Li pz + 123 -2.369857 7 Li s 127 -2.253823 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.576818D-01 - MO Center= -2.7D-01, -6.0D-01, -5.7D-02, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.581341D-01 + MO Center= -7.0D-01, -7.8D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.045930 1 Li s 10 -3.564634 1 Li s - 73 -3.155514 5 Li s 131 -2.710919 7 Li s - 6 -2.486250 1 Li s 27 1.178239 1 Li dyy - 33 -1.180703 2 H s 26 1.164142 1 Li dxz - 127 1.151198 7 Li s 69 0.999191 5 Li s + 73 5.555045 5 Li s 131 -5.153923 7 Li s + 33 2.529845 2 H s 53 -2.325075 4 H s + 15 -1.528079 1 Li px 17 1.466934 1 Li pz + 32 1.434477 2 H s 52 -1.366311 4 H s + 97 -1.187911 6 Li pz 95 1.138391 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.590117D-01 - MO Center= -5.2D-01, -8.9D-01, -7.3D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.588570D-01 + MO Center= 7.4D-02, -4.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.742454 7 Li s 73 -3.340174 5 Li s - 53 2.120290 4 H s 33 -1.971932 2 H s - 69 -1.216109 5 Li s 25 1.115060 1 Li dxy - 28 -1.104408 1 Li dyz 127 1.069000 7 Li s - 52 0.978282 4 H s 32 -0.968732 2 H s + 14 4.911437 1 Li s 10 -3.409347 1 Li s + 131 -2.754003 7 Li s 6 -2.245271 1 Li s + 73 -1.922178 5 Li s 53 -1.265483 4 H s + 69 1.171729 5 Li s 27 1.159280 1 Li dyy + 26 1.068543 1 Li dxz 127 0.989091 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.620678D-01 - MO Center= -8.1D-01, -3.3D-01, -7.4D-01, r^2= 1.5D+01 + Vector 84 Occ=0.000000D+00 E= 3.626769D-01 + MO Center= -7.2D-01, -3.8D-01, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.132183 5 Li s 131 -1.107469 7 Li s - 126 0.902805 7 Li pz 66 -0.894932 5 Li px - 125 -0.856242 7 Li py 67 0.843017 5 Li py - 9 0.825621 1 Li pz 7 -0.817866 1 Li px - 121 0.754599 7 Li py 63 -0.738638 5 Li py + 66 0.976400 5 Li px 126 -0.966358 7 Li pz + 9 -0.938621 1 Li pz 7 0.923706 1 Li px + 125 0.894667 7 Li py 67 -0.884245 5 Li py + 63 0.779908 5 Li py 121 -0.780549 7 Li py + 71 0.680238 5 Li py 129 -0.680130 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.697574D-01 - MO Center= -4.4D-01, -1.9D-01, -4.8D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.692891D-01 + MO Center= -5.0D-01, -4.4D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.813876 1 Li s 102 -4.586643 6 Li s - 131 -3.597109 7 Li s 73 -3.551767 5 Li s - 53 -1.740279 4 H s 33 -1.718876 2 H s - 16 1.143281 1 Li py 6 -1.011968 1 Li s - 17 0.933153 1 Li pz 15 0.924225 1 Li px + 14 12.806858 1 Li s 102 -4.274074 6 Li s + 73 -4.182060 5 Li s 131 -4.188423 7 Li s + 53 -1.569895 4 H s 33 -1.560783 2 H s + 16 1.182192 1 Li py 6 -1.162056 1 Li s + 15 1.070998 1 Li px 17 1.062160 1 Li pz - Vector 86 Occ=0.000000D+00 E= 3.763709D-01 - MO Center= -3.8D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.761450D-01 + MO Center= -4.2D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.031865 1 Li s 33 2.921312 2 H s - 53 2.931862 4 H s 98 -2.485495 6 Li s - 10 2.220645 1 Li s 6 1.584322 1 Li s - 102 -1.435447 6 Li s 52 1.282379 4 H s - 32 1.249679 2 H s 69 -1.209076 5 Li s + 33 2.957636 2 H s 53 2.953841 4 H s + 14 2.843418 1 Li s 98 -2.646940 6 Li s + 10 2.026488 1 Li s 6 1.513482 1 Li s + 32 1.306883 2 H s 52 1.295103 4 H s + 67 1.127132 5 Li py 69 -1.130642 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.814985D-01 - MO Center= 3.3D-01, -1.0D+00, 3.6D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.829769D-01 + MO Center= 2.7D-01, -1.0D+00, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.479442 4 H s 33 1.466480 2 H s - 131 0.708458 7 Li s 101 -0.614678 6 Li pz - 73 -0.599729 5 Li s 99 0.593911 6 Li px - 31 0.577836 2 H s 51 -0.566567 4 H s - 93 -0.560754 6 Li pz 91 0.547286 6 Li px + 33 1.756576 2 H s 53 -1.705529 4 H s + 13 -0.629737 1 Li pz 101 -0.616438 6 Li pz + 9 0.606625 1 Li pz 11 0.603276 1 Li px + 99 0.605800 6 Li px 31 0.588215 2 H s + 51 -0.586322 4 H s 7 -0.572154 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.883962D-01 - MO Center= -2.3D-01, -1.3D+00, -2.2D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.879521D-01 + MO Center= -4.1D-01, -1.0D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.461875 1 Li s 73 -4.267741 5 Li s - 131 -4.241310 7 Li s 94 -2.825432 6 Li s - 102 2.528614 6 Li s 98 -2.250724 6 Li s - 112 2.005728 6 Li dxx 117 2.009637 6 Li dzz - 115 1.920113 6 Li dyy 7 -1.535918 1 Li px + 14 5.982428 1 Li s 73 -3.677743 5 Li s + 131 -3.651704 7 Li s 94 -2.655994 6 Li s + 102 1.827282 6 Li s 98 -1.767222 6 Li s + 115 1.737391 6 Li dyy 112 1.646280 6 Li dxx + 117 1.652298 6 Li dzz 7 -1.187661 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.948439D-01 - MO Center= 5.4D-01, -8.3D-01, 4.9D-01, r^2= 9.6D+00 + Vector 89 Occ=0.000000D+00 E= 3.954143D-01 + MO Center= 5.9D-01, -9.2D-01, 5.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.906639 1 Li s 102 -2.985464 6 Li s - 96 1.452651 6 Li py 94 -1.255413 6 Li s - 92 -1.025322 6 Li py 100 -0.961091 6 Li py - 65 -0.948799 5 Li s 123 -0.915853 7 Li s - 131 -0.873462 7 Li s 73 -0.845588 5 Li s + 14 3.683499 1 Li s 102 -2.749720 6 Li s + 96 1.471828 6 Li py 92 -1.065618 6 Li py + 100 -1.001968 6 Li py 65 -0.965490 5 Li s + 123 -0.954281 7 Li s 94 -0.943082 6 Li s + 8 -0.741966 1 Li py 66 -0.741764 5 Li px - Vector 90 Occ=0.000000D+00 E= 4.013682D-01 - MO Center= -7.2D-01, -1.0D+00, -6.7D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.036957D-01 + MO Center= -5.8D-01, -9.6D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.804972 1 Li pz 7 2.725851 1 Li px - 53 2.167808 4 H s 33 -2.143293 2 H s - 126 -2.051034 7 Li pz 66 2.000766 5 Li px - 73 -1.992703 5 Li s 146 1.972440 7 Li dzz - 83 -1.939239 5 Li dxx 131 1.900658 7 Li s + 9 -2.628207 1 Li pz 7 2.597506 1 Li px + 126 -2.081160 7 Li pz 66 2.056471 5 Li px + 146 1.928667 7 Li dzz 83 -1.906074 5 Li dxx + 53 1.799762 4 H s 33 -1.787646 2 H s + 131 1.615794 7 Li s 73 -1.600614 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.200278D-01 - MO Center= -8.7D-01, -1.7D+00, -8.6D-01, r^2= 7.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.164830D-01 + MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.829258 1 Li s 131 -3.054322 7 Li s - 73 -3.038211 5 Li s 102 -1.470926 6 Li s - 8 -1.395138 1 Li py 26 -1.282110 1 Li dxz - 6 -1.192019 1 Li s 4 1.088596 1 Li py - 12 1.011922 1 Li py 29 0.956550 1 Li dzz + 14 7.398499 1 Li s 73 -3.123857 5 Li s + 131 -3.115662 7 Li s 26 -2.525334 1 Li dxz + 6 -1.512876 1 Li s 95 -1.185643 6 Li px + 97 -1.149284 6 Li pz 114 1.144154 6 Li dxz + 8 -1.040730 1 Li py 7 -1.018118 1 Li px - Vector 92 Occ=0.000000D+00 E= 4.263206D-01 - MO Center= -1.4D-01, -1.5D+00, -1.5D-01, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.215405D-01 + MO Center= -3.7D-01, -1.6D+00, -3.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.283145 1 Li dxz 7 3.260205 1 Li px - 9 3.154412 1 Li pz 95 3.120039 6 Li px - 97 3.072432 6 Li pz 114 -2.844042 6 Li dxz - 112 -2.240986 6 Li dxx 117 -2.199922 6 Li dzz - 6 1.809570 1 Li s 53 0.916357 4 H s + 26 3.665486 1 Li dxz 7 2.955402 1 Li px + 9 2.892397 1 Li pz 95 2.784150 6 Li px + 97 2.733864 6 Li pz 114 -2.523190 6 Li dxz + 112 -2.173519 6 Li dxx 117 -2.131243 6 Li dzz + 8 -1.285140 1 Li py 6 1.116535 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.480375D-01 - MO Center= -3.6D-01, -1.2D+00, -3.6D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.482316D-01 + MO Center= -3.2D-01, -1.3D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.018202 2 H s 52 4.805742 4 H s - 14 -3.163021 1 Li s 68 -2.872253 5 Li pz - 53 2.837763 4 H s 124 -2.812867 7 Li px - 33 2.773986 2 H s 102 2.500940 6 Li s - 26 -2.342288 1 Li dxz 88 -2.281583 5 Li dzz + 32 5.080617 2 H s 52 4.743933 4 H s + 33 3.090611 2 H s 53 3.050522 4 H s + 14 -2.972213 1 Li s 68 -2.845674 5 Li pz + 124 -2.707949 7 Li px 26 -2.302991 1 Li dxz + 88 -2.252922 5 Li dzz 98 -2.212283 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.490392D-01 - MO Center= -1.1D-01, -1.2D+00, -9.9D-02, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.526247D-01 + MO Center= -1.3D-01, -1.1D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.749983 4 H s 32 -4.550440 2 H s - 9 4.272235 1 Li pz 7 -4.194187 1 Li px - 97 2.516193 6 Li pz 95 -2.375518 6 Li px - 69 -2.182714 5 Li s 127 2.130868 7 Li s - 13 -2.071293 1 Li pz 11 2.046650 1 Li px + 52 4.660553 4 H s 9 4.231251 1 Li pz + 32 -4.227635 2 H s 7 -4.181904 1 Li px + 97 2.557233 6 Li pz 95 -2.352238 6 Li px + 69 -2.250382 5 Li s 127 2.225474 7 Li s + 13 -2.031432 1 Li pz 11 2.017757 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.666183D-01 - MO Center= 5.0D-01, 3.4D+00, 5.2D-01, r^2= 4.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.677814D-01 + MO Center= -3.7D-01, -3.0D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -1.073700 7 Li s 69 1.029958 5 Li s - 7 -0.873453 1 Li px 9 0.872739 1 Li pz - 52 0.729206 4 H s 131 0.714758 7 Li s - 73 -0.709749 5 Li s 32 -0.688018 2 H s - 97 0.460340 6 Li pz 95 -0.452143 6 Li px + 29 3.871163 1 Li dzz 24 3.849894 1 Li dxx + 6 -2.699241 1 Li s 9 2.403455 1 Li pz + 7 2.378451 1 Li px 32 -2.318007 2 H s + 52 -2.278616 4 H s 27 2.098758 1 Li dyy + 10 -2.028199 1 Li s 114 -1.737849 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.676564D-01 - MO Center= -4.2D-01, -3.5D-01, -4.2D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.682893D-01 + MO Center= 4.8D-01, 3.4D+00, 4.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.910286 1 Li dzz 24 3.883155 1 Li dxx - 6 -2.548610 1 Li s 10 -2.443778 1 Li s - 9 2.214371 1 Li pz 7 2.196917 1 Li px - 27 2.206430 1 Li dyy 32 -2.133834 2 H s - 52 -2.120036 4 H s 98 1.954330 6 Li s + 7 1.084215 1 Li px 9 -1.041723 1 Li pz + 127 1.042361 7 Li s 69 -1.011022 5 Li s + 52 -0.957934 4 H s 32 0.874959 2 H s + 131 -0.798739 7 Li s 73 0.791909 5 Li s + 95 0.605543 6 Li px 97 -0.586993 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.881720D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.896478D-01 + MO Center= -1.5D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.144529 4 H s 32 4.110921 2 H s - 68 2.049599 5 Li pz 124 -2.007816 7 Li px - 88 1.863156 5 Li dzz 141 -1.831719 7 Li dxx - 73 -1.783041 5 Li s 131 1.778275 7 Li s - 65 -1.314007 5 Li s 123 1.295647 7 Li s + 32 4.262200 2 H s 52 -4.212408 4 H s + 124 -1.954977 7 Li px 68 1.936349 5 Li pz + 131 1.823869 7 Li s 73 -1.807014 5 Li s + 141 -1.773787 7 Li dxx 88 1.755678 5 Li dzz + 123 1.241917 7 Li s 65 -1.235144 5 Li s - Vector 98 Occ=0.000000D+00 E= 5.070041D-01 - MO Center= 3.7D-01, 1.9D+00, 3.8D-01, r^2= 1.2D+01 + Vector 98 Occ=0.000000D+00 E= 5.077959D-01 + MO Center= 3.2D-01, 2.0D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.540684 6 Li s 102 -2.785630 6 Li s - 33 -2.538238 2 H s 53 -2.525808 4 H s - 32 2.065663 2 H s 52 2.053253 4 H s - 29 -1.909930 1 Li dzz 24 -1.889289 1 Li dxx - 73 1.502843 5 Li s 131 1.427447 7 Li s + 98 3.272824 6 Li s 33 -2.555035 2 H s + 53 -2.549055 4 H s 102 -2.384491 6 Li s + 32 1.936237 2 H s 52 1.925715 4 H s + 29 -1.900088 1 Li dzz 24 -1.883901 1 Li dxx + 73 1.576748 5 Li s 131 1.533001 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.220134D-01 + MO Center= 2.1D-01, 1.5D+00, 2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.447688 6 Li s 14 5.062608 1 Li s + 42 2.737366 3 H s 149 -2.455294 8 H s + 43 -2.337416 3 H s 150 2.213868 8 H s + 95 1.830320 6 Li px 97 1.802808 6 Li pz + 26 1.766451 1 Li dxz 65 -1.728911 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.416157D-01 + MO Center= 2.8D-01, 1.5D+00, 2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.991624 6 Li s 14 -4.208892 1 Li s + 149 2.929128 8 H s 42 -2.758675 3 H s + 150 -2.657342 8 H s 43 2.490735 3 H s + 95 2.445454 6 Li px 97 2.416543 6 Li pz + 26 2.248474 1 Li dxz 112 -1.829871 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.698344D-01 + MO Center= -4.1D-01, -1.4D+00, -4.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.146824 2 H s 52 -3.096886 4 H s + 9 2.508686 1 Li pz 7 -2.448398 1 Li px + 33 -2.182736 2 H s 53 2.153306 4 H s + 123 -2.041065 7 Li s 65 2.025695 5 Li s + 73 1.838868 5 Li s 131 -1.826001 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.771921D-01 + MO Center= 1.1D-02, -1.4D+00, -1.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.918609 6 Li s 53 3.317445 4 H s + 33 3.294497 2 H s 98 -3.158880 6 Li s + 6 3.071285 1 Li s 52 -2.951102 4 H s + 32 -2.914174 2 H s 102 2.596981 6 Li s + 14 2.539026 1 Li s 131 -2.403825 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.066691D-01 + MO Center= 1.9D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.083215 4 H s 32 3.066208 2 H s + 73 1.558604 5 Li s 131 -1.557149 7 Li s + 69 -1.279882 5 Li s 127 1.279783 7 Li s + 65 1.195017 5 Li s 123 -1.189271 7 Li s + 97 -0.912096 6 Li pz 95 0.883333 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.252098D-01 + MO Center= 1.0D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.742120 6 Li s 32 -2.270452 2 H s + 52 -2.237896 4 H s 14 1.643299 1 Li s + 123 1.310335 7 Li s 65 1.279410 5 Li s + 98 -1.283235 6 Li s 95 -1.100096 6 Li px + 97 -1.079146 6 Li pz 124 0.982031 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.701606D-01 + MO Center= -2.2D-01, -1.4D+00, -2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.869985 2 H s 52 -2.839637 4 H s + 9 -2.474944 1 Li pz 7 2.451394 1 Li px + 24 1.468922 1 Li dxx 29 -1.451545 1 Li dzz + 95 0.903751 6 Li px 97 -0.894312 6 Li pz + 25 0.876362 1 Li dxy 28 -0.876101 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.042174D-01 + MO Center= 5.6D-02, -1.2D+00, 1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.287771 7 Li s 65 1.273726 5 Li s + 32 1.022048 2 H s 52 -0.977429 4 H s + 127 -0.888098 7 Li s 69 0.878919 5 Li s + 37 -0.697821 2 H px 59 0.673632 4 H pz + 146 0.672135 7 Li dzz 83 -0.662687 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.101508D-01 + MO Center= 1.5D-01, 6.5D-01, 1.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.540701 6 Li s 52 -1.514648 4 H s + 32 -1.460675 2 H s 6 1.437901 1 Li s + 53 1.255065 4 H s 33 1.238868 2 H s + 98 -1.218422 6 Li s 14 -1.072713 1 Li s + 7 0.883553 1 Li px 9 0.859513 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.264043D-01 + MO Center= 3.4D-01, 2.1D+00, 3.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.504782 4 H s 32 1.492664 2 H s + 33 -0.986510 2 H s 53 -0.989550 4 H s + 6 -0.856395 1 Li s 65 -0.722408 5 Li s + 123 -0.694270 7 Li s 98 0.679547 6 Li s + 41 -0.627407 3 H s 148 -0.575368 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.416063D-01 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.856311 3 H px 49 -0.854107 3 H pz + 154 -0.849501 8 H px 156 0.846811 8 H pz + 131 -0.500036 7 Li s 73 0.490451 5 Li s + 69 -0.226395 5 Li s 127 0.217620 7 Li s + 15 -0.110629 1 Li px 17 0.110291 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.500008D-01 + MO Center= 5.2D-01, 3.4D+00, 5.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.807291 6 Li s 48 -1.168691 3 H py + 155 1.170220 8 H py 10 -0.978154 1 Li s + 102 -0.903185 6 Li s 14 0.889133 1 Li s + 52 0.761996 4 H s 32 0.746626 2 H s + 33 -0.644309 2 H s 53 -0.646386 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.700678D-01 + MO Center= -3.8D-02, -1.1D+00, -4.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.579946 5 Li s 123 1.555583 7 Li s + 94 -1.401047 6 Li s 33 -1.320901 2 H s + 53 -1.307147 4 H s 115 0.941989 6 Li dyy + 127 0.805509 7 Li s 69 0.798057 5 Li s + 59 0.646993 4 H pz 37 0.641029 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077459D+00 + MO Center= -7.6D-01, -4.9D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.623851 7 Li dxy 81 0.601206 5 Li dyz + 32 0.582552 2 H s 52 -0.575369 4 H s + 140 0.570110 7 Li dzz 77 -0.563579 5 Li dxx + 139 -0.496538 7 Li dyz 78 0.491113 5 Li dxy + 137 0.475137 7 Li dxz 138 -0.449901 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.082577D+00 + MO Center= -7.9D-01, -4.9D-01, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.040927 7 Li dyz 78 0.988830 5 Li dxy + 137 -0.903852 7 Li dxz 79 0.885697 5 Li dxz + 145 0.503786 7 Li dyz 33 0.483298 2 H s + 143 0.481364 7 Li dxz 84 -0.475031 5 Li dxy + 85 -0.472609 5 Li dxz 53 -0.461162 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.086293D+00 + MO Center= -6.2D-01, -5.2D-01, -7.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.414434 1 Li s 14 -0.969886 1 Li s + 98 0.738451 6 Li s 10 -0.628652 1 Li s + 78 0.629355 5 Li dxy 79 0.617483 5 Li dxz + 73 0.591932 5 Li s 80 -0.590456 5 Li dyy + 139 0.590920 7 Li dyz 131 0.583760 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.090415D+00 + MO Center= -6.5D-01, -5.3D-01, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.843910 1 Li s 6 -1.198548 1 Li s + 78 -1.190637 5 Li dxy 139 -1.161213 7 Li dyz + 73 -1.026340 5 Li s 131 -1.029067 7 Li s + 53 0.746052 4 H s 33 0.731050 2 H s + 98 -0.665793 6 Li s 84 0.661027 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.114273D+00 + MO Center= -6.4D-01, -5.6D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.173653 2 H s 53 -1.175302 4 H s + 52 -1.018123 4 H s 32 1.005114 2 H s + 97 -0.710211 6 Li pz 95 0.694303 6 Li px + 82 0.663283 5 Li dzz 135 -0.641319 7 Li dxx + 86 0.603947 5 Li dyy 144 -0.595587 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.118271D+00 + MO Center= -6.8D-01, -5.8D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.901964 1 Li s 98 -1.936469 6 Li s + 10 1.607706 1 Li s 14 -1.406429 1 Li s + 123 -1.240431 7 Li s 65 -1.232304 5 Li s + 27 -1.224211 1 Li dyy 33 1.221245 2 H s + 53 1.193192 4 H s 32 0.892733 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.125184D+00 + MO Center= -4.8D-02, -9.0D-01, -1.1D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.007404 7 Li s 65 2.973460 5 Li s + 33 1.923446 2 H s 53 -1.888070 4 H s + 73 -1.613702 5 Li s 131 1.596266 7 Li s + 32 1.342690 2 H s 52 -1.329831 4 H s + 127 -1.104288 7 Li s 69 1.090649 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.127704D+00 + MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.537029 1 Li s 94 -2.960836 6 Li s + 65 -2.648013 5 Li s 123 -2.571197 7 Li s + 98 -2.044186 6 Li s 10 1.775894 1 Li s + 115 1.289802 6 Li dyy 53 1.272679 4 H s + 33 1.225171 2 H s 102 1.119028 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141069D+00 + MO Center= 2.9D-01, -1.1D+00, 2.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.299002 2 H s 53 2.305955 4 H s + 94 -1.929138 6 Li s 10 -1.913251 1 Li s + 14 1.708914 1 Li s 6 -1.604384 1 Li s + 98 -1.433897 6 Li s 131 -1.405539 7 Li s + 73 -1.388779 5 Li s 102 1.355386 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153133D+00 + MO Center= -7.1D-01, -5.9D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.386025 5 Li s 131 -1.370686 7 Li s + 9 -1.075442 1 Li pz 7 1.065377 1 Li px + 69 -0.985359 5 Li s 127 0.987322 7 Li s + 123 0.930261 7 Li s 65 -0.923086 5 Li s + 85 0.913084 5 Li dxz 143 -0.903154 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.155390D+00 + MO Center= 1.1D-01, -1.2D+00, 9.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.975239 1 Li s 14 -2.575190 1 Li s + 10 1.597139 1 Li s 98 1.011909 6 Li s + 53 -0.951554 4 H s 33 -0.935217 2 H s + 107 0.909375 6 Li dxy 27 -0.891974 1 Li dyy + 131 0.889723 7 Li s 110 0.881820 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.165927D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.639471 4 H s 33 1.624997 2 H s + 110 -1.410560 6 Li dyz 107 1.355879 6 Li dxy + 52 -1.259230 4 H s 32 1.222176 2 H s + 73 -1.021906 5 Li s 131 1.016673 7 Li s + 69 0.829821 5 Li s 127 -0.803374 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.167676D+00 + MO Center= -3.2D-01, -1.6D+00, -3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746757 1 Li s 94 1.048936 6 Li s + 108 1.006425 6 Li dxz 19 -0.900436 1 Li dxy + 22 -0.879345 1 Li dyz 32 0.847162 2 H s + 112 -0.831128 6 Li dxx 117 -0.811055 6 Li dzz + 52 0.781488 4 H s 114 -0.740087 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.185384D+00 + MO Center= 4.4D-01, -1.4D+00, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.091216 1 Li s 94 -2.059044 6 Li s + 65 1.841535 5 Li s 123 1.848913 7 Li s + 108 1.491853 6 Li dxz 14 -1.389129 1 Li s + 114 -1.390744 6 Li dxz 102 1.366580 6 Li s + 98 -1.112984 6 Li s 26 0.884160 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.192616D+00 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.245007 6 Li s 10 -1.868237 1 Li s + 115 -1.398407 6 Li dyy 6 -1.290483 1 Li s + 117 -1.221741 6 Li dzz 112 -1.214194 6 Li dxx + 26 -1.115186 1 Li dxz 65 -1.030987 5 Li s + 123 -1.019736 7 Li s 20 0.923707 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.236365D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.284300 5 Li s 123 -2.251540 7 Li s + 73 -1.303445 5 Li s 131 1.299065 7 Li s + 9 1.269029 1 Li pz 7 -1.239240 1 Li px + 28 1.245150 1 Li dyz 25 -1.226029 1 Li dxy + 32 -1.232159 2 H s 52 1.232097 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.262185D+00 + MO Center= -8.4D-01, -1.4D+00, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.849755 5 Li s 123 -2.689851 7 Li s + 73 -1.240314 5 Li s 131 1.197754 7 Li s + 28 0.903093 1 Li dyz 22 -0.887464 1 Li dyz + 25 -0.889244 1 Li dxy 19 0.877021 1 Li dxy + 53 0.821004 4 H s 33 -0.802701 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.265215D+00 + MO Center= -7.9D-01, -1.4D+00, -7.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.030617 7 Li s 65 3.941365 5 Li s + 94 -3.628521 6 Li s 14 2.396902 1 Li s + 20 -1.447796 1 Li dxz 26 1.428276 1 Li dxz + 141 -1.348661 7 Li dxx 88 -1.334617 5 Li dzz + 146 -1.297151 7 Li dzz 83 -1.272382 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.333925D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.739660 3 H s 148 -6.738012 8 H s + 47 2.894399 3 H px 49 2.895171 3 H pz + 154 2.894633 8 H px 156 2.895465 8 H pz + 102 -1.877180 6 Li s 14 1.344195 1 Li s + 149 -1.041123 8 H s 42 1.034510 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.361741D+00 + MO Center= -1.0D-01, -1.1D+00, -1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.505375 5 Li s 123 2.463538 7 Li s + 26 -1.127826 1 Li dxz 83 -1.080198 5 Li dxx + 146 -1.063951 7 Li dzz 98 -1.057669 6 Li s + 86 -0.990825 5 Li dyy 144 -0.975840 7 Li dyy + 82 -0.879269 5 Li dzz 20 0.872618 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.410983D+00 + MO Center= -1.2D-01, -9.7D-01, -1.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.921381 5 Li s 123 -9.953333 7 Li s + 83 -3.563173 5 Li dxx 146 3.577240 7 Li dzz + 86 -3.409545 5 Li dyy 88 -3.417531 5 Li dzz + 141 3.422436 7 Li dxx 144 3.417866 7 Li dyy + 82 -1.973968 5 Li dzz 135 1.979531 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450331D+00 + MO Center= -6.4D-01, -7.6D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.440246 7 Li s 65 13.311494 5 Li s + 6 8.653781 1 Li s 94 5.318776 6 Li s + 141 -4.805067 7 Li dxx 88 -4.767044 5 Li dzz + 144 -4.507643 7 Li dyy 146 -4.506708 7 Li dzz + 83 -4.462123 5 Li dxx 86 -4.469683 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.466532D+00 + MO Center= -3.2D-01, -7.7D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.031946 5 Li s 123 -11.929743 7 Li s + 88 -4.163551 5 Li dzz 141 4.123645 7 Li dxx + 83 -3.904414 5 Li dxx 86 -3.876913 5 Li dyy + 146 3.872479 7 Li dzz 144 3.839303 7 Li dyy + 77 -2.185256 5 Li dxx 140 2.162996 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.516561D+00 + MO Center= 5.8D-01, -1.4D+00, 5.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.814690 6 Li s 6 7.240207 1 Li s + 112 -6.926595 6 Li dxx 117 -6.918361 6 Li dzz + 115 -6.404584 6 Li dyy 65 -6.200295 5 Li s + 123 -6.152577 7 Li s 109 -3.604162 6 Li dyy + 90 -3.454686 6 Li s 106 -3.164617 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.565466D+00 + MO Center= -5.9D-01, -1.5D+00, -5.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.525935 1 Li s 94 -9.327433 6 Li s + 24 -7.361478 1 Li dxx 29 -7.363578 1 Li dzz + 27 -6.576140 1 Li dyy 65 -4.284479 5 Li s + 123 -4.274168 7 Li s 112 3.773634 6 Li dxx + 117 3.758473 6 Li dzz 21 -3.691214 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.236681D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.037128 1 Li s 148 1.470825 8 H s + 41 1.397177 3 H s 147 -1.131457 8 H s + 40 -1.107107 3 H s 102 -1.103011 6 Li s + 131 -1.097955 7 Li s 73 -1.086659 5 Li s + 42 -1.056782 3 H s 149 -1.056114 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361173D+00 + MO Center= 5.6D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.694994 3 H s 148 -3.684782 8 H s + 102 3.554406 6 Li s 14 -2.204906 1 Li s + 42 -2.054687 3 H s 149 2.043112 8 H s + 150 -1.567641 8 H s 43 1.552679 3 H s + 40 -1.089855 3 H s 147 1.082327 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.371098D+00 + MO Center= 1.2D-01, -1.3D+00, 9.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.264391 2 H s 52 3.269468 4 H s + 31 -2.009168 2 H s 51 -2.013206 4 H s + 33 -1.433956 2 H s 53 -1.438123 4 H s + 30 1.159673 2 H s 50 1.161865 4 H s + 98 1.096742 6 Li s 102 -0.882821 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.395744D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.547075 2 H s 52 -3.535616 4 H s + 31 -2.041942 2 H s 51 2.037205 4 H s + 30 1.172104 2 H s 50 -1.169422 4 H s + 33 -0.978256 2 H s 53 0.981828 4 H s + 97 -0.829120 6 Li pz 95 0.822338 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.236554D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.564814 3 H s 148 0.563245 8 H s + 44 0.519112 3 H px 46 0.519208 3 H pz + 151 -0.518099 8 H px 153 -0.518287 8 H pz + 47 -0.386742 3 H px 49 -0.386837 3 H pz + 154 0.386518 8 H px 156 0.386640 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.536067D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.593358 8 H px 153 -0.592879 8 H pz + 44 0.587197 3 H px 46 -0.586883 3 H pz + 127 -0.323784 7 Li s 69 0.317730 5 Li s + 154 -0.287609 8 H px 156 0.287335 8 H pz + 47 -0.285893 3 H px 49 0.285790 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558805D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.911408 6 Li s 45 0.838934 3 H py + 152 0.830416 8 H py 33 0.620543 2 H s + 53 0.621277 4 H s 94 -0.436025 6 Li s + 48 -0.418526 3 H py 155 -0.414015 8 H py + 102 0.360476 6 Li s 73 -0.307659 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.713985D+00 + MO Center= 1.2D-01, -1.4D+00, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.866334 2 H s 52 -0.868883 4 H s + 35 -0.850769 2 H py 55 0.851758 4 H py + 38 0.554008 2 H py 58 -0.554711 4 H py + 97 -0.299627 6 Li pz 95 0.293861 6 Li px + 68 0.286227 5 Li pz 124 -0.283633 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.739782D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.865211 2 H py 55 -0.861862 4 H py + 32 0.815512 2 H s 52 0.808879 4 H s + 38 0.580028 2 H py 58 0.577829 4 H py + 33 0.405114 2 H s 53 0.403469 4 H s + 95 0.395662 6 Li px 68 -0.393208 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813539D+00 + MO Center= 9.4D-02, -1.4D+00, 3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.477171 1 Li s 54 -0.863068 4 H px + 36 -0.837300 2 H pz 14 -0.711337 1 Li s + 57 0.649436 4 H px 52 -0.643672 4 H s + 39 0.629951 2 H pz 32 -0.616246 2 H s + 10 -0.593547 1 Li s 7 0.577364 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829201D+00 + MO Center= 7.9D-02, -1.4D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.006198 2 H s 52 -0.992875 4 H s + 36 0.909698 2 H pz 54 -0.889638 4 H px + 9 -0.836512 1 Li pz 7 0.809329 1 Li px + 39 -0.696151 2 H pz 57 0.680836 4 H px + 13 0.423377 1 Li pz 11 -0.409716 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.843450D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647430 3 H px 46 -0.646275 3 H pz + 151 -0.641114 8 H px 153 0.640029 8 H pz + 47 -0.470899 3 H px 49 0.470050 3 H pz + 154 0.466775 8 H px 156 -0.465994 8 H pz + 131 0.154993 7 Li s 73 -0.151064 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848008D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.909492 8 H py 45 0.900896 3 H py + 155 0.666062 8 H py 48 -0.660642 3 H py + 98 0.533091 6 Li s 10 -0.326337 1 Li s + 6 -0.257396 1 Li s 14 0.195873 1 Li s + 102 -0.169652 6 Li s 43 0.131137 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.969636D+00 + MO Center= 3.3D-01, -1.4D+00, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.400754 6 Li s 65 -1.015670 5 Li s + 56 0.892121 4 H pz 123 -0.839354 7 Li s + 59 -0.794527 4 H pz 34 0.747310 2 H px + 115 -0.681526 6 Li dyy 37 -0.664927 2 H px + 14 0.568414 1 Li s 112 -0.516401 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.972537D+00 + MO Center= -7.6D-02, -1.4D+00, 2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.231718 7 Li s 65 -1.076016 5 Li s + 34 -0.958343 2 H px 37 0.856431 2 H px + 56 0.827274 4 H pz 59 -0.739281 4 H pz + 73 0.388909 5 Li s 131 -0.371025 7 Li s + 144 -0.314030 7 Li dyy 146 -0.287847 7 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.289329D+00 + MO Center= -3.3D-01, -8.8D-01, -3.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.822768 5 Li s 123 2.815816 7 Li s + 94 2.585519 6 Li s 6 -1.721879 1 Li s + 60 -0.913961 5 Li s 118 -0.911847 7 Li s + 89 -0.774106 6 Li s 86 -0.710700 5 Li dyy + 144 -0.709922 7 Li dyy 83 -0.706326 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.318850D+00 + MO Center= -6.9D-01, -5.2D-01, -6.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.261030 5 Li s 123 -3.261095 7 Li s + 73 1.182650 5 Li s 131 -1.179524 7 Li s + 60 -1.141606 5 Li s 118 1.140707 7 Li s + 61 0.904238 5 Li s 119 -0.903123 7 Li s + 86 -0.842344 5 Li dyy 144 0.842782 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.367742D+00 + MO Center= -5.4D-01, -1.2D+00, -5.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.093372 1 Li s 65 1.617782 5 Li s + 123 1.619765 7 Li s 94 -1.270914 6 Li s + 14 1.226262 1 Li s 1 -1.125660 1 Li s + 102 -0.991495 6 Li s 2 0.909556 1 Li s + 27 -0.796912 1 Li dyy 24 -0.760878 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.402410D+00 + MO Center= 2.2D-01, -1.5D+00, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.044723 6 Li s 6 2.835499 1 Li s + 89 -1.211652 6 Li s 90 1.022698 6 Li s + 1 -0.975508 1 Li s 14 0.887844 1 Li s + 115 -0.784657 6 Li dyy 2 0.770101 1 Li s + 106 -0.772040 6 Li dxx 111 -0.771016 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.043608D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.697280 3 H s 148 -1.698585 8 H s + 102 -1.174603 6 Li s 47 0.950725 3 H px + 49 0.950976 3 H pz 154 0.950863 8 H px + 156 0.951108 8 H pz 44 -0.831228 3 H px + 46 -0.831442 3 H pz 151 -0.831430 8 H px alpha - beta orbital overlaps @@ -160285,98 +247633,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.904 0.779 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.748 0.901 0.772 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.900 0.772 0.855 0.932 0.974 0.957 0.709 0.857 0.582 0.543 + beta 11 12 13 14 15 16 18 17 21 18 + overlap 0.892 0.773 0.853 0.933 0.975 0.956 0.702 0.854 0.496 0.494 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.647 0.738 0.846 0.724 0.596 0.833 0.829 0.925 0.835 0.805 + overlap 0.674 0.741 0.842 0.730 0.602 0.806 0.839 0.929 0.864 0.840 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.879 0.883 0.649 0.671 0.906 0.918 0.921 0.874 0.898 0.939 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.862 0.870 0.853 0.912 0.892 0.898 0.920 0.767 0.853 0.939 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 45 42 43 46 47 49 48 50 - overlap 0.953 0.866 0.862 0.845 0.877 0.864 0.848 0.718 0.769 0.878 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.934 0.907 0.768 0.623 0.802 0.919 0.882 0.739 0.769 0.849 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 58 59 60 - overlap 0.837 0.873 0.893 0.895 0.908 0.960 0.902 0.804 0.822 0.950 + beta 52 51 53 55 54 56 57 59 58 60 + overlap 0.892 0.841 0.945 0.933 0.940 0.959 0.924 0.968 0.980 0.953 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.959 0.939 0.954 0.972 0.979 0.987 0.989 0.976 0.979 0.991 + overlap 0.966 0.948 0.967 0.975 0.980 0.986 0.990 0.977 0.981 0.990 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 76 75 78 77 79 80 - overlap 0.978 0.733 0.747 0.979 0.945 0.942 0.986 0.972 0.924 0.956 + beta 71 72 73 74 76 75 78 77 79 80 + overlap 0.978 0.981 0.965 0.979 0.957 0.953 0.989 0.978 0.917 0.757 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 84 88 89 89 90 - overlap 0.799 0.899 0.742 0.748 0.842 0.770 0.851 0.667 0.722 0.925 + beta 81 83 82 85 87 84 88 86 89 90 + overlap 0.676 0.889 0.816 0.799 0.754 0.711 0.921 0.605 0.797 0.918 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.889 0.846 0.993 0.891 0.996 0.942 0.996 0.989 0.938 0.937 + beta 92 91 94 93 96 95 97 98 99 100 + overlap 0.716 0.695 0.986 0.894 0.992 0.940 0.995 0.989 0.958 0.958 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.722 0.725 0.999 0.999 0.998 0.981 0.965 0.975 1.000 0.990 + overlap 0.996 0.995 0.999 0.999 0.998 0.989 0.972 0.979 1.000 0.997 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 124 - overlap 0.995 0.949 0.797 0.914 0.612 0.605 0.596 0.616 0.898 0.697 + beta 111 113 115 112 114 120 122 119 118 116 + overlap 0.997 0.928 0.808 0.902 0.722 0.633 0.562 0.722 0.919 0.847 alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 124 121 123 126 125 127 128 129 130 - overlap 0.521 0.668 0.879 0.562 0.909 0.785 0.981 0.987 0.976 0.999 + beta 125 123 121 122 126 124 127 129 128 130 + overlap 0.614 0.862 0.881 0.616 0.825 0.617 0.988 0.992 0.987 0.999 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.985 0.961 0.984 0.943 0.977 1.000 0.988 0.988 1.000 + overlap 0.995 0.982 0.962 0.981 0.942 0.975 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 149 148 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.995 0.969 0.996 0.968 1.000 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 0.998 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.978 0.977 1.000 + overlap 0.998 0.998 1.000 0.978 0.977 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.48600852 y = -1.41642358 z = -0.48863084 + x = -0.47712899 y = -1.39942259 z = -0.47784251 moments of inertia (a.u.) ------------------ - 504.478071453578 -13.775126895003 155.484538582490 - -13.775126895003 632.108871955960 -12.828588792064 - 155.484538582490 -12.828588792064 498.062714785473 + 505.812209766378 -10.663357706580 158.844411533680 + -10.663357706580 634.908111813878 -9.845873299137 + 158.844411533680 -9.845873299137 500.139920836706 Multipole analysis of the density --------------------------------- @@ -160385,18 +247733,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.307026 4.243845 1.224561 -5.161380 - 1 0 1 0 -1.586208 6.975408 5.679453 -14.241069 - 1 0 0 1 0.303919 4.246484 1.241540 -5.184106 + 1 1 0 0 0.334362 4.207721 1.193153 -5.066512 + 1 0 1 0 -1.607036 6.799244 5.653153 -14.059433 + 1 0 0 1 0.327350 4.184172 1.212022 -5.068844 - 2 2 0 0 2.567663 -81.368956 -59.954002 143.890620 - 2 1 1 0 -0.694295 -14.186213 -10.287630 23.779548 - 2 1 0 1 -14.266488 24.677120 27.551102 -66.494710 - 2 0 2 0 -11.223980 -95.672614 -87.828647 172.277280 - 2 0 1 1 -0.786895 -14.142111 -10.289706 23.644922 - 2 0 0 2 3.075394 -82.664649 -61.115769 146.855812 + 2 2 0 0 2.705797 -81.576422 -60.109242 144.391460 + 2 1 1 0 -0.726678 -13.055716 -9.561689 21.890727 + 2 1 0 1 -14.538133 25.452755 28.100292 -68.091180 + 2 0 2 0 -11.234050 -95.295100 -87.869932 171.930982 + 2 0 1 1 -0.830730 -13.029911 -9.628454 21.827634 + 2 0 0 2 3.195997 -82.648515 -61.215909 147.060421 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -160412,29 +247820,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.894280 -3.114957 -1.885132 0.000122 0.000191 0.000145 - 2 h -1.896561 -2.586187 2.328276 -0.000405 0.000371 0.000276 - 3 h 0.554294 7.170691 0.584539 0.000270 -0.000200 0.000267 - 4 h 2.320016 -2.559149 -1.939140 0.000308 0.000362 -0.000236 - 5 li 2.560073 -0.960720 -5.468299 -0.000777 0.000059 0.000260 - 6 li 2.136449 -2.724316 2.091028 0.000461 -0.000633 0.000467 - 7 li -5.406314 -0.991576 2.642988 0.000418 0.000021 -0.000783 - 8 h 1.673087 7.108282 1.700465 -0.000396 -0.000171 -0.000395 + 1 li -1.990473 -2.988655 -1.976707 -0.000573 0.000232 -0.000562 + 2 h -1.879791 -2.623913 2.320205 0.000345 0.000085 0.000259 + 3 h 0.533803 7.205027 0.564334 0.001974 -0.000435 0.001972 + 4 h 2.309355 -2.603884 -1.938891 0.000322 0.000144 0.000147 + 5 li 2.665423 -0.913020 -5.403234 -0.000764 0.000151 0.000243 + 6 li 2.118862 -2.855609 2.072759 0.000676 -0.000434 0.000780 + 7 li -5.350450 -0.943466 2.745396 0.000132 0.000210 -0.000731 + 8 h 1.640034 7.065589 1.670863 -0.002111 0.000047 -0.002110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.49 | + | CPU | 0.00 | 0.22 | ---------------------------------------- - | WALL | 0.01 | 4.51 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -29.70748506 -1.1D-04 0.00078 0.00038 0.04366 0.07804 2493.1 +@ 36 -29.70747161 -7.0D-05 0.00211 0.00092 0.02785 0.06426 174.5 - Forcing step in negative mode 1 eval=-1.3D-01 grad=-4.5D-04 step= 9.0D-03 + Forcing step in negative mode 1 eval=-4.4D-01 grad= 1.0D-03 step=-9.0D-03 NWChem DFT Module ----------------- @@ -160467,9 +247875,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -160493,7 +247901,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -160505,1976 +247913,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2435.0 - Time prior to 1st pass: 2435.0 + Time after variat. SCF: 174.7 + Time prior to 1st pass: 174.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7075574018 -4.59D+01 2.16D-04 2.36D-05 2438.9 - 1.08D-04 1.72D-05 - d= 0,ls=0.0,diis 2 -29.7075825552 -2.52D-05 3.24D-04 4.55D-06 2442.7 - 3.08D-05 3.08D-06 - d= 0,ls=0.0,diis 3 -29.7075750721 7.48D-06 1.54D-04 5.50D-06 2446.5 - 1.55D-05 2.35D-06 - d= 0,ls=0.0,diis 4 -29.7075838964 -8.82D-06 7.26D-05 2.43D-06 2450.3 - 8.08D-06 1.03D-06 - d= 0,ls=0.0,diis 5 -29.7075906166 -6.72D-06 2.08D-05 6.67D-08 2454.2 - 3.83D-06 4.67D-08 - d= 0,ls=0.0,diis 6 -29.7075907485 -1.32D-07 5.31D-06 8.88D-09 2458.1 - 1.41D-06 4.21D-09 + d= 0,ls=0.0,diis 1 -29.7075351041 -4.59D+01 4.77D-05 4.66D-06 174.9 + 3.57D-05 4.53D-06 + d= 0,ls=0.0,diis 2 -29.7075373576 -2.25D-06 4.17D-05 1.21D-06 175.2 + 1.33D-05 1.19D-06 + d= 0,ls=0.0,diis 3 -29.7075380143 -6.57D-07 3.87D-05 3.78D-07 175.4 + 5.18D-06 2.24D-07 + d= 0,ls=0.0,diis 4 -29.7075382203 -2.06D-07 2.15D-05 2.40D-07 175.6 + 2.48D-06 9.69D-08 + d= 0,ls=0.0,diis 5 -29.7075388995 -6.79D-07 4.14D-06 1.00D-08 175.8 + 9.67D-07 6.61D-09 - Total DFT energy = -29.707590748464 - One electron energy = -71.142209758288 - Coulomb energy = 31.090296355445 - Exchange-Corr. energy = -5.832561265388 - Nuclear repulsion energy = 16.176883919767 + Total DFT energy = -29.707538899478 + One electron energy = -71.132775803533 + Coulomb energy = 31.088119711363 + Exchange-Corr. energy = -5.833852998203 + Nuclear repulsion energy = 16.170970190896 - Numeric. integr. density = 14.999998954964 + Numeric. integr. density = 14.999994147747 - Total iterative time = 23.1s + Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782487D+00 - MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782151D+00 + MO Center= -2.8D+00, -5.1D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587353 5 Li s 61 0.436019 5 Li s + 118 0.587314 7 Li s 119 0.436087 7 Li s + 123 0.087793 7 Li s 131 -0.052537 7 Li s + 73 0.037885 5 Li s 141 -0.037514 7 Li dxx + 146 -0.036748 7 Li dzz 144 -0.035194 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782305D+00 - MO Center= -2.9D+00, -5.5D-01, 1.4D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782038D+00 + MO Center= 1.4D+00, -4.9D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587315 7 Li s 119 0.436047 7 Li s + 60 0.587311 5 Li s 61 0.436090 5 Li s + 65 0.087680 5 Li s 73 -0.052590 5 Li s + 131 0.038016 7 Li s 88 -0.037572 5 Li dzz + 83 -0.036668 5 Li dxx 86 -0.035208 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773670D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771936D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587368 6 Li s 90 0.435237 6 Li s + 89 0.587358 6 Li s 90 0.435340 6 Li s + 94 0.083088 6 Li s 112 -0.040150 6 Li dxx + 117 -0.040073 6 Li dzz 115 -0.035182 6 Li dyy + 102 -0.032692 6 Li s 73 0.026566 5 Li s + 131 0.026536 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.748911D+00 - MO Center= -9.9D-01, -1.7D+00, -9.9D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750646D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588096 1 Li s 2 0.431119 1 Li s + 1 0.588169 1 Li s 2 0.430937 1 Li s + 6 0.112609 1 Li s 14 -0.055905 1 Li s + 24 -0.049236 1 Li dxx 29 -0.049267 1 Li dzz + 27 -0.044235 1 Li dyy 10 0.034083 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.496849D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.502105D-01 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246725 3 H s 148 0.246579 8 H s - 42 0.193422 3 H s 149 0.189683 8 H s - 40 0.181917 3 H s 147 0.182028 8 H s + 41 0.246777 3 H s 148 0.246305 8 H s + 42 0.190851 3 H s 149 0.191150 8 H s + 40 0.182365 3 H s 147 0.182621 8 H s + 14 -0.100453 1 Li s 131 0.048750 7 Li s + 73 0.048436 5 Li s 10 -0.047461 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.912995D-01 - MO Center= -3.6D-03, -1.3D+00, 5.0D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.905118D-01 + MO Center= 2.7D-02, -1.3D+00, 2.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.267093 2 H s 52 0.259784 4 H s - 94 0.237156 6 Li s 6 0.196582 1 Li s - 31 0.170398 2 H s 51 0.165548 4 H s + 32 0.266171 2 H s 52 0.264852 4 H s + 94 0.230488 6 Li s 6 0.198419 1 Li s + 31 0.168005 2 H s 51 0.167217 4 H s + 30 0.112985 2 H s 50 0.112477 4 H s + 65 0.109734 5 Li s 123 0.110251 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.630602D-01 - MO Center= 4.7D-02, -1.3D+00, -8.6D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.618577D-01 + MO Center= 3.7D-02, -1.3D+00, 1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.321986 4 H s 32 0.315115 2 H s - 51 -0.189662 4 H s 31 0.185747 2 H s - 65 -0.156421 5 Li s 123 0.153686 7 Li s + 32 0.315868 2 H s 52 -0.316881 4 H s + 31 0.187166 2 H s 51 -0.187788 4 H s + 65 -0.157441 5 Li s 123 0.156848 7 Li s + 30 0.122558 2 H s 50 -0.122991 4 H s + 73 0.070161 5 Li s 131 -0.070364 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.659071D-01 - MO Center= -1.5D+00, -7.4D-01, -1.5D+00, r^2= 9.4D+00 + Vector 8 Occ=1.000000D+00 E=-1.664986D-01 + MO Center= -1.5D+00, -6.4D-01, -1.5D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.325101 1 Li s 102 -0.306873 6 Li s - 14 0.234523 1 Li s 65 0.227755 5 Li s - 123 0.220964 7 Li s 6 0.210927 1 Li s - 98 -0.201153 6 Li s 94 -0.150344 6 Li s + 10 0.308405 1 Li s 102 -0.287062 6 Li s + 14 0.232959 1 Li s 6 0.231448 1 Li s + 65 0.218358 5 Li s 123 0.219076 7 Li s + 98 -0.192659 6 Li s 66 -0.142880 5 Li px + 94 -0.143335 6 Li s 7 -0.141943 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.450450D-01 - MO Center= -1.4D+00, -3.6D-01, -1.4D+00, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.452530D-01 + MO Center= -1.4D+00, -2.9D-01, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.516113 7 Li s 73 0.510464 5 Li s - 123 -0.315422 7 Li s 65 0.313211 5 Li s - 127 -0.314329 7 Li s 69 0.307043 5 Li s - 124 0.161048 7 Li px 68 -0.157820 5 Li pz - 17 0.151325 1 Li pz + 73 0.481783 5 Li s 131 -0.482465 7 Li s + 65 0.311649 5 Li s 123 -0.312696 7 Li s + 69 0.299726 5 Li s 127 -0.300445 7 Li s + 124 0.157797 7 Li px 68 -0.155241 5 Li pz + 33 0.139550 2 H s 53 -0.139505 4 H s - Vector 10 Occ=0.000000D+00 E=-1.304521D-01 - MO Center= 5.2D-01, -5.0D-01, 5.7D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.305874D-01 + MO Center= 5.9D-01, -5.2D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.725976 6 Li s 127 0.338366 7 Li s - 69 0.332677 5 Li s 14 -0.266752 1 Li s - 94 0.253686 6 Li s 10 -0.251032 1 Li s - 6 -0.237680 1 Li s 98 0.232263 6 Li s - 101 0.152883 6 Li pz 130 0.150366 7 Li pz + 102 0.719022 6 Li s 14 -0.342525 1 Li s + 69 0.338853 5 Li s 127 0.337005 7 Li s + 98 0.258607 6 Li s 94 0.241028 6 Li s + 10 -0.233871 1 Li s 6 -0.229978 1 Li s + 70 0.153725 5 Li px 130 0.154363 7 Li pz - Vector 11 Occ=0.000000D+00 E=-1.215259D-01 - MO Center= -1.7D-01, -2.4D+00, -1.8D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.210697D-01 + MO Center= -2.1D-01, -2.4D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.878809 1 Li s 73 -0.972660 5 Li s - 131 -0.939896 7 Li s 98 0.455068 6 Li s - 102 0.264045 6 Li s 16 0.210540 1 Li py - 76 -0.185934 5 Li pz 53 -0.183633 4 H s - 33 -0.180283 2 H s 10 0.177738 1 Li s + 14 1.843140 1 Li s 73 -0.941623 5 Li s + 131 -0.932012 7 Li s 98 0.451052 6 Li s + 102 0.260997 6 Li s 16 0.185387 1 Li py + 33 -0.185629 2 H s 53 -0.184289 4 H s + 76 -0.177761 5 Li pz 132 -0.174112 7 Li px - Vector 12 Occ=0.000000D+00 E=-1.152741D-01 - MO Center= 4.1D-01, -7.9D-01, 4.0D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.153985D-01 + MO Center= 4.4D-01, -8.3D-01, 4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.462850 6 Li s 73 -0.582846 5 Li s - 131 -0.559577 7 Li s 14 -0.298339 1 Li s - 101 0.280308 6 Li pz 99 0.277116 6 Li px - 10 0.269558 1 Li s 94 0.250288 6 Li s - 103 -0.195273 6 Li px 105 -0.191507 6 Li pz + 102 1.457640 6 Li s 73 -0.604409 5 Li s + 131 -0.603871 7 Li s 99 0.266418 6 Li px + 101 0.264027 6 Li pz 94 0.234831 6 Li s + 14 -0.223150 1 Li s 10 0.221102 1 Li s + 98 0.200971 6 Li s 103 -0.196815 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.119729D-01 - MO Center= 2.4D-01, -4.4D-01, 1.9D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.125998D-01 + MO Center= 2.4D-01, -4.5D-01, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.153663 7 Li s 73 2.117893 5 Li s - 17 0.744106 1 Li pz 15 -0.727427 1 Li px - 33 0.447997 2 H s 53 -0.445355 4 H s - 130 -0.334711 7 Li pz 70 0.330984 5 Li px - 132 -0.323085 7 Li px 76 0.318893 5 Li pz + 73 2.058180 5 Li s 131 -2.064274 7 Li s + 17 0.707347 1 Li pz 15 -0.695496 1 Li px + 53 -0.447714 4 H s 33 0.445399 2 H s + 70 0.346401 5 Li px 130 -0.345640 7 Li pz + 76 0.291862 5 Li pz 132 -0.289836 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.537117D-02 - MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.509500D-02 + MO Center= -6.6D-01, -1.4D+00, -6.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.522225 7 Li s 73 0.509473 5 Li s - 129 -0.431923 7 Li py 71 0.424968 5 Li py - 17 0.307489 1 Li pz 15 -0.299128 1 Li px - 101 0.165080 6 Li pz 99 -0.162474 6 Li px - 133 -0.159835 7 Li py 75 0.157648 5 Li py + 71 0.446820 5 Li py 129 -0.447329 7 Li py + 73 0.390729 5 Li s 131 -0.386451 7 Li s + 17 0.248243 1 Li pz 15 -0.245612 1 Li px + 133 -0.179765 7 Li py 75 0.178841 5 Li py + 99 -0.161120 6 Li px 101 0.161652 6 Li pz - Vector 15 Occ=0.000000D+00 E=-9.089226D-02 - MO Center= 5.7D-01, -6.8D-01, 5.6D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.073533D-02 + MO Center= 6.2D-01, -7.1D-01, 6.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.580418 1 Li s 102 -2.563255 6 Li s - 100 -0.612962 6 Li py 43 0.581325 3 H s - 150 -0.565841 8 H s 104 -0.508511 6 Li py - 15 0.465409 1 Li px 17 0.443438 1 Li pz - 103 0.399570 6 Li px 105 0.393304 6 Li pz + 14 2.463033 1 Li s 102 -2.357818 6 Li s + 100 -0.625663 6 Li py 43 0.586084 3 H s + 150 -0.587038 8 H s 104 -0.551397 6 Li py + 15 0.433514 1 Li px 17 0.423952 1 Li pz + 103 0.373878 6 Li px 105 0.365319 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.232051D-02 - MO Center= -3.5D-02, -5.9D-01, -5.6D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.184335D-02 + MO Center= -3.0D-02, -6.3D-01, -3.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.709766 1 Li s 102 -0.569667 6 Li s - 53 -0.559796 4 H s 33 -0.549077 2 H s - 73 0.462851 5 Li s 98 -0.454044 6 Li s - 131 0.444563 7 Li s 128 0.386387 7 Li px - 72 0.381071 5 Li pz 100 -0.305593 6 Li py + 14 1.067854 1 Li s 102 -0.651503 6 Li s + 53 -0.565654 4 H s 33 -0.561883 2 H s + 98 -0.368466 6 Li s 72 0.359704 5 Li pz + 128 0.360009 7 Li px 131 0.331566 7 Li s + 73 0.328628 5 Li s 100 -0.311463 6 Li py - Vector 17 Occ=0.000000D+00 E=-7.846075D-02 - MO Center= -4.1D-01, -1.3D-01, -4.5D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.843299D-02 + MO Center= -5.7D-01, -9.9D-02, -5.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.803958 1 Li s 127 -0.802533 7 Li s - 69 -0.778869 5 Li s 102 -0.727729 6 Li s - 53 0.689221 4 H s 33 0.652503 2 H s - 12 -0.598322 1 Li py 16 -0.589942 1 Li py - 104 0.576370 6 Li py 150 0.474656 8 H s + 102 -0.902936 6 Li s 14 0.875197 1 Li s + 127 -0.811294 7 Li s 69 -0.802564 5 Li s + 33 0.705001 2 H s 53 0.685493 4 H s + 12 -0.605203 1 Li py 16 -0.547054 1 Li py + 128 -0.471158 7 Li px 104 0.468706 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.589046D-02 - MO Center= 7.3D-01, -1.0D+00, 7.6D-01, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.588890D-02 + MO Center= 7.9D-01, -1.1D+00, 7.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.495874 2 H s 53 -1.447907 4 H s - 101 -0.760881 6 Li pz 99 0.754125 6 Li px - 105 -0.611618 6 Li pz 103 0.604591 6 Li px - 131 0.536865 7 Li s 128 -0.530795 7 Li px - 72 0.508053 5 Li pz 73 -0.469327 5 Li s + 33 1.515338 2 H s 53 -1.522890 4 H s + 101 -0.769641 6 Li pz 99 0.757852 6 Li px + 73 -0.632620 5 Li s 131 0.634655 7 Li s + 105 -0.588656 6 Li pz 103 0.574598 6 Li px + 72 0.538576 5 Li pz 128 -0.525279 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.145720D-02 - MO Center= -9.5D-01, -1.6D+00, -9.1D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.120619D-02 + MO Center= -1.2D+00, -1.2D+00, -1.2D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.907421 1 Li s 102 -6.927660 6 Li s - 103 1.012983 6 Li px 105 0.988555 6 Li pz - 98 0.812300 6 Li s 131 -0.742152 7 Li s - 73 -0.727770 5 Li s 15 0.721563 1 Li px - 17 0.708220 1 Li pz 150 -0.660702 8 H s + 14 7.987554 1 Li s 102 -6.962218 6 Li s + 103 1.053360 6 Li px 105 1.038623 6 Li pz + 150 -0.801501 8 H s 16 0.632911 1 Li py + 15 0.625774 1 Li px 98 0.611532 6 Li s + 17 0.606490 1 Li pz 43 0.589775 3 H s - Vector 20 Occ=0.000000D+00 E=-7.025839D-02 - MO Center= -1.2D+00, -1.4D-01, -1.2D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.043984D-02 + MO Center= -9.3D-01, -3.9D-01, -9.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.712794 1 Li s 131 -4.871545 7 Li s - 73 -4.773800 5 Li s 102 2.262657 6 Li s - 53 -0.974679 4 H s 33 -0.944060 2 H s - 132 -0.917520 7 Li px 76 -0.908548 5 Li pz - 98 0.901261 6 Li s 43 -0.842150 3 H s + 14 7.578494 1 Li s 73 -4.785395 5 Li s + 131 -4.804059 7 Li s 102 1.542220 6 Li s + 98 1.106788 6 Li s 33 -1.095076 2 H s + 53 -1.094907 4 H s 76 -0.924361 5 Li pz + 132 -0.917765 7 Li px 104 0.798314 6 Li py - Vector 21 Occ=0.000000D+00 E=-6.694826D-02 - MO Center= 6.6D-01, -1.7D+00, 8.3D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.669017D-02 + MO Center= 5.9D-01, -1.8D+00, 6.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.560385 6 Li s 98 -1.129480 6 Li s - 150 0.702563 8 H s 127 -0.622628 7 Li s - 13 0.605396 1 Li pz 43 -0.591082 3 H s - 11 0.583099 1 Li px 10 0.544854 1 Li s - 76 -0.538912 5 Li pz 12 0.522756 1 Li py + 102 2.662379 6 Li s 14 -1.700941 1 Li s + 98 -1.066550 6 Li s 150 0.631923 8 H s + 127 -0.628447 7 Li s 69 -0.589391 5 Li s + 13 0.573084 1 Li pz 11 0.566479 1 Li px + 43 -0.507140 3 H s 12 0.489614 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.583130D-02 - MO Center= -2.2D+00, 1.1D+00, -2.4D+00, r^2= 5.3D+01 + Vector 22 Occ=0.000000D+00 E=-6.578419D-02 + MO Center= -2.3D+00, 1.2D+00, -2.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.726303 5 Li s 131 -2.710422 7 Li s - 69 -1.376501 5 Li s 127 1.317097 7 Li s - 74 -0.648011 5 Li px 134 0.605930 7 Li pz - 11 0.297520 1 Li px 53 0.278601 4 H s - 33 -0.273461 2 H s 13 -0.254152 1 Li pz + 73 3.114549 5 Li s 131 -3.081708 7 Li s + 69 -1.344719 5 Li s 127 1.328206 7 Li s + 74 -0.733039 5 Li px 134 0.716059 7 Li pz + 53 0.320286 4 H s 33 -0.317859 2 H s + 76 0.267188 5 Li pz 132 -0.260452 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.305956D-02 - MO Center= -1.1D-01, 1.8D-01, -4.1D-02, r^2= 4.6D+01 + Vector 23 Occ=0.000000D+00 E=-6.280631D-02 + MO Center= 7.3D-02, 2.1D-01, 1.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.406858 6 Li pz 103 1.394154 6 Li px - 73 -1.146790 5 Li s 76 -1.056973 5 Li pz - 15 -1.027385 1 Li px 17 1.028962 1 Li pz - 132 1.021533 7 Li px 134 0.965778 7 Li pz - 74 -0.885179 5 Li px 131 0.843454 7 Li s + 105 -1.422222 6 Li pz 103 1.390994 6 Li px + 15 -1.049055 1 Li px 17 1.052727 1 Li pz + 76 -1.034856 5 Li pz 132 1.034850 7 Li px + 73 -1.013042 5 Li s 134 0.949887 7 Li pz + 131 0.938929 7 Li s 74 -0.934212 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.058465D-02 - MO Center= -1.0D+00, 5.1D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.013470D-02 + MO Center= -9.9D-01, 5.0D-01, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.504015 1 Li s 131 -5.781806 7 Li s - 73 -5.660264 5 Li s 10 3.352447 1 Li s - 102 1.831837 6 Li s 132 -1.679710 7 Li px - 76 -1.633920 5 Li pz 134 1.448447 7 Li pz - 74 1.436969 5 Li px 127 -1.194694 7 Li s + 14 8.233934 1 Li s 73 -4.934603 5 Li s + 131 -4.944261 7 Li s 10 3.481193 1 Li s + 76 -1.549025 5 Li pz 132 -1.542093 7 Li px + 102 1.491895 6 Li s 134 1.281144 7 Li pz + 74 1.269555 5 Li px 69 -1.223614 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.763241D-02 - MO Center= -6.7D-01, -1.6D+00, -6.5D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.750771D-02 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.997956 1 Li s 131 -7.914188 7 Li s - 73 -7.854380 5 Li s 102 7.576454 6 Li s - 15 -2.071486 1 Li px 17 -2.061150 1 Li pz - 74 1.670492 5 Li px 134 1.669577 7 Li pz - 16 1.460326 1 Li py 132 -1.099045 7 Li px + 14 9.498428 1 Li s 73 -7.701883 5 Li s + 131 -7.699020 7 Li s 102 5.736792 6 Li s + 134 1.655483 7 Li pz 74 1.637545 5 Li px + 15 -1.501445 1 Li px 17 -1.466807 1 Li pz + 16 1.334180 1 Li py 76 -1.107632 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.492420D-02 - MO Center= 4.2D-01, -4.8D-01, 4.3D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.504073D-02 + MO Center= -4.7D-02, -3.5D-01, -3.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.939381 6 Li s 14 -14.920447 1 Li s - 103 -4.158142 6 Li px 105 -4.155938 6 Li pz - 131 -4.060180 7 Li s 73 -3.734921 5 Li s - 15 -3.569842 1 Li px 17 -3.269928 1 Li pz - 10 -3.190338 1 Li s 98 2.695225 6 Li s + 102 22.445041 6 Li s 14 -13.106413 1 Li s + 131 -4.643215 7 Li s 73 -4.542376 5 Li s + 103 -4.031751 6 Li px 105 -3.989615 6 Li pz + 15 -3.416909 1 Li px 17 -3.277129 1 Li pz + 10 -2.930818 1 Li s 98 2.681206 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.381463D-02 - MO Center= -1.0D+00, -3.2D+00, -1.1D+00, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.330062D-02 + MO Center= -1.2D+00, -3.1D+00, -1.2D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.805070 5 Li s 17 -4.683496 1 Li pz - 131 4.699644 7 Li s 15 4.514096 1 Li px - 103 -1.698782 6 Li px 105 1.593682 6 Li pz - 74 1.051963 5 Li px 134 -1.051856 7 Li pz - 72 0.750533 5 Li pz 128 -0.753652 7 Li px + 17 -4.734836 1 Li pz 73 -4.723736 5 Li s + 15 4.608901 1 Li px 131 4.573535 7 Li s + 103 -1.722933 6 Li px 105 1.688853 6 Li pz + 74 1.104861 5 Li px 134 -1.071308 7 Li pz + 69 0.864871 5 Li s 127 -0.866267 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.068932D-02 - MO Center= -3.0D-02, -1.4D+00, -9.4D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.003338D-02 + MO Center= -1.2D-01, -1.5D+00, -1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.072969 1 Li pz 73 -5.045765 5 Li s - 15 4.843798 1 Li px 131 4.835760 7 Li s - 75 1.652488 5 Li py 133 -1.658238 7 Li py - 103 -1.331018 6 Li px 105 1.199849 6 Li pz - 132 -0.970346 7 Li px 76 0.945588 5 Li pz + 73 -4.826740 5 Li s 17 -4.776616 1 Li pz + 131 4.680003 7 Li s 15 4.649434 1 Li px + 133 -1.575345 7 Li py 75 1.559637 5 Li py + 103 -1.169111 6 Li px 105 1.118840 6 Li pz + 132 -1.058215 7 Li px 76 1.036345 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.717887D-02 - MO Center= -1.8D-01, -1.3D+00, -2.0D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.645624D-02 + MO Center= -1.8D-01, -1.5D+00, -1.7D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.151137 6 Li s 131 -5.823145 7 Li s - 73 -5.707958 5 Li s 132 -2.050749 7 Li px - 76 -2.027115 5 Li pz 103 -1.579123 6 Li px - 98 1.555634 6 Li s 105 -1.525900 6 Li pz - 14 1.447886 1 Li s 16 1.206032 1 Li py + 102 8.685984 6 Li s 73 -5.858371 5 Li s + 131 -5.756911 7 Li s 14 3.002972 1 Li s + 76 -1.961914 5 Li pz 132 -1.968702 7 Li px + 16 1.474533 1 Li py 98 1.414342 6 Li s + 103 -1.303023 6 Li px 105 -1.277135 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.402669D-02 - MO Center= -6.8D-01, -2.0D+00, -6.8D-01, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.355762D-02 + MO Center= -6.3D-01, -1.9D+00, -6.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.302362 1 Li s 102 -13.676409 6 Li s - 73 -9.578609 5 Li s 131 -9.335313 7 Li s - 16 5.875052 1 Li py 15 3.833378 1 Li px - 17 3.708349 1 Li pz 103 2.276531 6 Li px - 105 2.228929 6 Li pz 10 2.017426 1 Li s + 14 33.835281 1 Li s 73 -11.233799 5 Li s + 131 -11.275631 7 Li s 102 -10.552901 6 Li s + 16 5.715660 1 Li py 15 3.735405 1 Li px + 17 3.741814 1 Li pz 76 -2.038072 5 Li pz + 132 -1.997682 7 Li px 10 1.891093 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.743310D-02 - MO Center= 5.0D-01, -1.6D+00, -1.4D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.651720D-02 + MO Center= 1.1D-01, -1.5D+00, 1.2D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.539584 6 Li s 131 -7.757691 7 Li s - 17 2.924322 1 Li pz 132 -2.920139 7 Li px - 104 2.598449 6 Li py 76 -2.091695 5 Li pz - 10 1.704113 1 Li s 16 -1.693805 1 Li py - 74 -1.700132 5 Li px 98 -1.676954 6 Li s + 102 8.764002 6 Li s 14 -3.461199 1 Li s + 73 -2.858651 5 Li s 131 -2.745242 7 Li s + 104 2.551862 6 Li py 132 -2.407324 7 Li px + 76 -2.395133 5 Li pz 16 -1.979345 1 Li py + 10 1.507256 1 Li s 98 -1.505037 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.699844D-02 - MO Center= -7.9D-01, -1.5D+00, -2.7D-01, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.539139D-02 + MO Center= -5.6D-01, -1.3D+00, -5.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.866379 5 Li s 131 -44.529606 7 Li s - 15 -18.737448 1 Li px 17 18.745291 1 Li pz - 134 7.188943 7 Li pz 74 -6.792498 5 Li px - 75 -5.330099 5 Li py 133 5.252335 7 Li py - 76 4.979429 5 Li pz 132 -4.454336 7 Li px + 73 43.973172 5 Li s 131 -43.793144 7 Li s + 17 18.747209 1 Li pz 15 -18.496663 1 Li px + 74 -7.427493 5 Li px 134 7.463391 7 Li pz + 75 -4.970935 5 Li py 133 4.911418 7 Li py + 76 3.975920 5 Li pz 132 -3.865824 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.304368D-02 - MO Center= -7.3D-01, -1.7D+00, -1.0D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.293723D-02 + MO Center= -8.3D-01, -1.6D+00, -7.5D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 73.268028 1 Li s 73 -30.658153 5 Li s - 131 -30.189685 7 Li s 102 -11.170758 6 Li s - 16 7.236720 1 Li py 74 6.294376 5 Li px - 134 6.139408 7 Li pz 76 -4.797066 5 Li pz - 132 -4.657005 7 Li px 15 3.471009 1 Li px + 14 64.512533 1 Li s 131 -30.366508 7 Li s + 73 -29.943153 5 Li s 134 6.271149 7 Li pz + 16 6.100131 1 Li py 74 6.074899 5 Li px + 76 -4.683738 5 Li pz 132 -4.624753 7 Li px + 102 -3.049778 6 Li s 17 2.901130 1 Li pz - Vector 34 Occ=0.000000D+00 E=-3.281176D-02 - MO Center= 1.8D+00, -1.7D+00, 1.9D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.193394D-02 + MO Center= 2.0D+00, -1.9D+00, 1.9D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.470584 5 Li s 103 -4.244709 6 Li px - 105 4.159800 6 Li pz 14 -2.674305 1 Li s - 131 -2.357015 7 Li s 134 -2.276355 7 Li pz - 74 1.846238 5 Li px 76 1.444909 5 Li pz - 33 1.373715 2 H s 53 -1.286496 4 H s + 103 4.111170 6 Li px 105 -4.115656 6 Li pz + 131 2.465906 7 Li s 74 -2.232530 5 Li px + 134 2.134909 7 Li pz 73 -1.946741 5 Li s + 53 1.451316 4 H s 33 -1.436801 2 H s + 101 1.300145 6 Li pz 99 -1.286087 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.920423D-02 - MO Center= -6.0D-01, -8.2D-01, -8.8D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.884578D-02 + MO Center= -1.2D+00, -9.6D-01, -1.1D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.650130 1 Li s 102 -43.868527 6 Li s - 17 8.959610 1 Li pz 105 7.744553 6 Li pz - 103 7.220213 6 Li px 15 6.531352 1 Li px - 131 -4.293123 7 Li s 73 3.662582 5 Li s - 10 2.179496 1 Li s 127 -1.982877 7 Li s + 14 50.246060 1 Li s 102 -37.348154 6 Li s + 15 8.376920 1 Li px 73 -8.329586 5 Li s + 17 7.023256 1 Li pz 103 6.739289 6 Li px + 105 6.269907 6 Li pz 131 -4.239567 7 Li s + 69 -2.343646 5 Li s 127 -2.254030 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.874526D-02 - MO Center= -1.8D+00, 2.8D-01, -1.4D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.847252D-02 + MO Center= -1.5D+00, 1.5D-01, -1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.626854 7 Li s 73 34.545057 5 Li s - 15 -11.132502 1 Li px 17 9.852082 1 Li pz - 132 -7.077054 7 Li px 76 6.805236 5 Li pz - 102 5.010841 6 Li s 134 4.194786 7 Li pz - 103 -4.011475 6 Li px 14 -3.940819 1 Li s + 131 -38.818175 7 Li s 73 38.169492 5 Li s + 17 12.145528 1 Li pz 15 -11.142619 1 Li px + 76 7.015380 5 Li pz 132 -7.035982 7 Li px + 134 4.835354 7 Li pz 74 -4.633642 5 Li px + 75 -4.131814 5 Li py 133 4.118414 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.546112D-02 - MO Center= 5.4D-01, -1.5D-01, 7.2D-01, r^2= 6.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.497181D-02 + MO Center= 6.2D-01, -1.3D-01, 6.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.494766 6 Li s 14 -9.094180 1 Li s - 10 8.748715 1 Li s 73 -5.432194 5 Li s - 131 -4.365849 7 Li s 105 -3.761028 6 Li pz - 103 -3.714768 6 Li px 127 -3.572528 7 Li s - 69 -3.439959 5 Li s 98 -3.439776 6 Li s + 102 -17.898181 6 Li s 14 16.448131 1 Li s + 10 -8.801602 1 Li s 103 3.639273 6 Li px + 105 3.613211 6 Li pz 69 3.347745 5 Li s + 127 3.357090 7 Li s 98 3.130437 6 Li s + 15 2.807992 1 Li px 17 2.795414 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.225649D-02 - MO Center= -1.2D+00, -1.9D-01, -1.2D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.164341D-02 + MO Center= 2.1D-01, -8.1D-01, 1.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.624190 1 Li s 73 -20.666448 5 Li s - 102 20.371572 6 Li s 131 -19.654162 7 Li s - 10 -6.159043 1 Li s 76 -4.693420 5 Li pz - 132 -4.434633 7 Li px 16 3.831739 1 Li py - 105 -3.687011 6 Li pz 103 -3.631546 6 Li px + 102 27.915059 6 Li s 73 -18.715850 5 Li s + 131 -18.110371 7 Li s 14 9.822678 1 Li s + 103 -5.474402 6 Li px 105 -5.412997 6 Li pz + 10 -4.654664 1 Li s 76 -4.185218 5 Li pz + 132 -4.051578 7 Li px 16 3.321137 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.147068D-02 - MO Center= 1.3D+00, -8.0D-01, 1.3D+00, r^2= 5.3D+01 + Vector 39 Occ=0.000000D+00 E=-2.031283D-02 + MO Center= 8.1D-01, -1.2D-01, 7.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.494656 1 Li s 98 -6.882553 6 Li s - 102 -4.612351 6 Li s 131 -4.111635 7 Li s - 73 -3.978733 5 Li s 53 3.669778 4 H s - 33 3.597540 2 H s 101 2.665999 6 Li pz - 99 2.633319 6 Li px 16 2.482031 1 Li py + 102 18.103117 6 Li s 14 -14.916954 1 Li s + 98 7.682070 6 Li s 10 -3.201093 1 Li s + 99 -3.178384 6 Li px 101 -3.125769 6 Li pz + 33 -2.745476 2 H s 53 -2.750501 4 H s + 43 2.625980 3 H s 17 -2.535545 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.724355D-02 - MO Center= -3.9D-01, 1.1D+00, -4.1D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.690201D-02 + MO Center= -2.7D-01, 1.2D+00, -2.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.194602 7 Li s 73 17.795216 5 Li s - 17 8.076838 1 Li pz 15 -7.929457 1 Li px - 69 -6.283635 5 Li s 127 6.227881 7 Li s - 11 4.417817 1 Li px 13 -4.421382 1 Li pz - 134 3.382900 7 Li pz 74 -3.209327 5 Li px + 131 -17.435739 7 Li s 73 17.102147 5 Li s + 17 7.537537 1 Li pz 15 -7.424825 1 Li px + 69 -6.371108 5 Li s 127 6.352256 7 Li s + 13 -4.338888 1 Li pz 11 4.256283 1 Li px + 134 3.506774 7 Li pz 74 -3.401023 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.446929D-02 - MO Center= 1.1D+00, 1.6D+00, 1.1D+00, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.483894D-02 + MO Center= 7.8D-01, 1.6D+00, 7.7D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.197498 1 Li s 102 -18.501501 6 Li s - 73 -7.816232 5 Li s 131 -7.600254 7 Li s - 16 4.263674 1 Li py 98 -4.053851 6 Li s - 10 3.464228 1 Li s 103 3.177685 6 Li px - 105 3.158302 6 Li pz 74 2.679168 5 Li px + 14 36.992772 1 Li s 73 -12.757994 5 Li s + 131 -12.628189 7 Li s 102 -12.257642 6 Li s + 16 4.668407 1 Li py 74 3.386905 5 Li px + 134 3.380685 7 Li pz 98 -3.051307 6 Li s + 103 2.123931 6 Li px 105 2.112809 6 Li pz - Vector 42 Occ=0.000000D+00 E= 3.324984D-03 - MO Center= -2.0D-01, -5.1D-01, -1.8D-01, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 4.041128D-03 + MO Center= -4.7D-01, -2.0D+00, -4.2D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.356456 1 Li s 102 -8.323230 6 Li s - 73 -7.775728 5 Li s 15 3.774758 1 Li px - 69 3.648431 5 Li s 127 3.232036 7 Li s - 10 -2.519085 1 Li s 128 1.969137 7 Li px - 76 -1.848172 5 Li pz 72 1.774439 5 Li pz + 73 21.627030 5 Li s 131 -21.591596 7 Li s + 17 11.101628 1 Li pz 15 -10.655862 1 Li px + 134 3.131104 7 Li pz 74 -3.088183 5 Li px + 133 3.058568 7 Li py 75 -2.933360 5 Li py + 33 -2.755846 2 H s 53 2.459514 4 H s - Vector 43 Occ=0.000000D+00 E= 3.586866D-03 - MO Center= -3.5D-01, -2.0D+00, -3.6D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 4.338006D-03 + MO Center= 9.1D-02, -8.5D-01, 3.2D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.053376 7 Li s 73 21.379353 5 Li s - 17 11.414997 1 Li pz 15 -10.491959 1 Li px - 133 3.281661 7 Li py 134 2.956902 7 Li pz - 75 -2.931136 5 Li py 74 -2.782062 5 Li px - 33 -2.662950 2 H s 14 2.332106 1 Li s + 102 11.251210 6 Li s 14 -9.138503 1 Li s + 69 -4.546517 5 Li s 127 -4.357298 7 Li s + 10 4.042533 1 Li s 15 -2.534667 1 Li px + 53 2.463111 4 H s 98 -2.170302 6 Li s + 33 2.144592 2 H s 105 -2.025181 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.950826D-03 - MO Center= 5.1D-01, -2.4D+00, 4.5D-01, r^2= 3.6D+01 + Vector 44 Occ=0.000000D+00 E= 6.866405D-03 + MO Center= 6.9D-02, -2.2D+00, 5.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.339723 1 Li s 102 15.997026 6 Li s - 131 -15.628303 7 Li s 73 -14.613694 5 Li s - 98 -7.228450 6 Li s 10 4.244928 1 Li s - 33 3.618872 2 H s 53 3.577882 4 H s - 69 -3.347730 5 Li s 127 -3.309951 7 Li s + 14 17.538976 1 Li s 73 -14.340174 5 Li s + 131 -14.183083 7 Li s 102 12.777068 6 Li s + 98 -6.991414 6 Li s 76 -3.348383 5 Li pz + 33 3.287750 2 H s 132 -3.300642 7 Li px + 53 3.243081 4 H s 10 3.096460 1 Li s - Vector 45 Occ=0.000000D+00 E= 1.131895D-02 - MO Center= 1.7D-02, 8.4D-01, 2.7D-02, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.152563D-02 + MO Center= 9.4D-02, 8.9D-01, 6.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.614020 1 Li s 102 -16.604274 6 Li s - 98 4.933041 6 Li s 10 -4.776390 1 Li s - 131 -4.725780 7 Li s 73 -4.466550 5 Li s - 103 3.262540 6 Li px 105 3.189770 6 Li pz - 17 2.649514 1 Li pz 15 2.558602 1 Li px + 14 27.326441 1 Li s 102 -11.376840 6 Li s + 73 -8.467344 5 Li s 131 -8.279245 7 Li s + 10 -4.348505 1 Li s 98 3.865959 6 Li s + 15 2.737966 1 Li px 17 2.614379 1 Li pz + 103 2.447691 6 Li px 105 2.419881 6 Li pz - Vector 46 Occ=0.000000D+00 E= 1.353939D-02 - MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.366074D-02 + MO Center= -1.2D+00, -2.3D+00, -1.1D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.879781 7 Li s 13 -1.616536 1 Li pz - 11 1.580795 1 Li px 105 -1.529854 6 Li pz - 73 -1.471367 5 Li s 103 1.460461 6 Li px - 15 -1.058803 1 Li px 17 1.020860 1 Li pz - 128 0.910838 7 Li px 72 -0.894150 5 Li pz + 73 2.495242 5 Li s 131 -2.288166 7 Li s + 13 1.829266 1 Li pz 11 -1.788581 1 Li px + 105 1.729636 6 Li pz 103 -1.671009 6 Li px + 33 -1.131154 2 H s 53 1.114483 4 H s + 17 -1.053244 1 Li pz 15 1.041368 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.964555D-02 - MO Center= -9.9D-01, -8.5D-01, -7.3D-01, r^2= 3.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.840157D-02 + MO Center= -2.2D-01, -1.4D+00, -1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.279935 1 Li s 73 -16.949013 5 Li s - 102 -7.318821 6 Li s 15 5.400532 1 Li px - 33 4.813344 2 H s 10 -4.508262 1 Li s - 16 3.717101 1 Li py 76 -3.717522 5 Li pz - 131 -2.706930 7 Li s 127 -2.389459 7 Li s + 131 -10.803304 7 Li s 73 10.648217 5 Li s + 33 -6.788911 2 H s 53 6.771866 4 H s + 127 3.375572 7 Li s 69 -3.350456 5 Li s + 15 -2.544038 1 Li px 17 2.538095 1 Li pz + 132 -2.044252 7 Li px 76 2.020040 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.971880D-02 - MO Center= -3.1D-01, -1.3D+00, -4.8D-01, r^2= 2.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.008337D-02 + MO Center= -1.0D+00, -5.5D-01, -1.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 17.975515 7 Li s 14 -16.075874 1 Li s - 53 -6.692155 4 H s 73 -5.955662 5 Li s - 33 5.257249 2 H s 17 -5.005911 1 Li pz - 132 3.691654 7 Li px 102 3.278162 6 Li s - 69 3.160911 5 Li s 10 2.469741 1 Li s + 14 29.010024 1 Li s 131 -10.685886 7 Li s + 73 -10.603581 5 Li s 102 -6.343531 6 Li s + 10 -5.101861 1 Li s 15 4.057673 1 Li px + 17 4.037141 1 Li pz 16 3.511607 1 Li py + 76 -2.635128 5 Li pz 132 -2.629494 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.688255D-02 - MO Center= -1.4D-01, -1.3D+00, -1.0D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.646896D-02 + MO Center= -1.1D-02, -1.2D+00, -2.2D-04, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.468815 6 Li s 14 -17.697302 1 Li s - 98 -9.262748 6 Li s 73 -4.276369 5 Li s - 131 -4.295377 7 Li s 103 -4.036104 6 Li px - 10 3.888591 1 Li s 105 -3.873757 6 Li pz - 17 -3.264098 1 Li pz 15 -3.247326 1 Li px + 102 25.069080 6 Li s 14 -14.496890 1 Li s + 98 -9.775327 6 Li s 131 -5.613127 7 Li s + 73 -5.569004 5 Li s 103 -3.995943 6 Li px + 10 3.917777 1 Li s 105 -3.909137 6 Li pz + 69 3.031393 5 Li s 127 3.002609 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.718094D-02 - MO Center= -3.2D-01, -8.0D-01, -4.6D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.779210D-02 + MO Center= -2.7D-01, -8.0D-01, -2.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.958755 6 Li pz 101 -1.946027 6 Li pz - 99 1.788226 6 Li px 103 -1.779659 6 Li px - 74 1.412550 5 Li px 134 -1.382301 7 Li pz - 72 -1.331826 5 Li pz 128 1.262847 7 Li px - 69 -1.253088 5 Li s 70 -1.019823 5 Li px + 105 2.018164 6 Li pz 103 -1.971052 6 Li px + 101 -1.931650 6 Li pz 99 1.871239 6 Li px + 74 1.375430 5 Li px 134 -1.359033 7 Li pz + 128 1.333234 7 Li px 72 -1.324317 5 Li pz + 69 -1.306280 5 Li s 127 1.289818 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.191084D-02 - MO Center= -3.3D-01, -7.3D-01, -3.5D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.244140D-02 + MO Center= -3.2D-01, -8.1D-01, -3.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.877197 1 Li s 73 -5.460730 5 Li s - 131 -5.089440 7 Li s 98 3.820372 6 Li s - 102 3.604561 6 Li s 10 -2.230253 1 Li s - 100 1.924239 6 Li py 43 1.698977 3 H s - 128 -1.645135 7 Li px 72 -1.636608 5 Li pz + 102 -4.931591 6 Li s 131 4.710193 7 Li s + 73 4.531008 5 Li s 14 -4.030054 1 Li s + 98 -3.452201 6 Li s 100 -1.975555 6 Li py + 10 1.916418 1 Li s 43 -1.673999 3 H s + 72 1.615115 5 Li pz 128 1.607507 7 Li px - Vector 52 Occ=0.000000D+00 E= 3.901633D-02 - MO Center= -6.1D-01, -6.8D-01, -5.2D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.983641D-02 + MO Center= -5.6D-01, -5.7D-01, -5.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.503692 7 Li s 73 31.431434 5 Li s - 17 11.651356 1 Li pz 15 -11.191326 1 Li px - 69 -4.629356 5 Li s 127 4.564466 7 Li s - 132 -4.428277 7 Li px 76 4.352181 5 Li pz - 134 4.359302 7 Li pz 33 4.238691 2 H s + 73 34.631871 5 Li s 131 -34.540262 7 Li s + 17 12.349728 1 Li pz 15 -12.159428 1 Li px + 69 -4.944214 5 Li s 127 4.935751 7 Li s + 134 4.911879 7 Li pz 74 -4.846132 5 Li px + 76 4.488742 5 Li pz 132 -4.416432 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.159229D-02 - MO Center= -5.4D-01, -2.2D+00, -6.8D-01, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.178431D-02 + MO Center= -7.0D-01, -2.2D+00, -6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.194891 1 Li s 73 -15.027160 5 Li s - 102 -13.503796 6 Li s 131 -12.955510 7 Li s - 53 4.292801 4 H s 33 3.893670 2 H s - 10 -3.732231 1 Li s 98 -3.467984 6 Li s - 16 3.199597 1 Li py 15 3.110021 1 Li px + 14 41.632950 1 Li s 131 -14.720823 7 Li s + 73 -14.526634 5 Li s 102 -11.698720 6 Li s + 10 -3.691478 1 Li s 33 3.692725 2 H s + 53 3.695334 4 H s 98 -3.230280 6 Li s + 17 2.954853 1 Li pz 134 2.953202 7 Li pz - Vector 54 Occ=0.000000D+00 E= 5.109200D-02 - MO Center= -9.3D-01, -7.6D-01, -9.2D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.050347D-02 + MO Center= -9.2D-01, -7.2D-01, -9.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.681851 1 Li s 73 6.321137 5 Li s - 102 -6.270520 6 Li s 14 -5.614930 1 Li s - 131 5.278063 7 Li s 98 4.530704 6 Li s - 33 -3.361649 2 H s 53 -3.178775 4 H s - 69 -3.165465 5 Li s 12 3.138167 1 Li py + 14 7.568465 1 Li s 131 -6.271407 7 Li s + 10 -6.190785 1 Li s 73 -6.175661 5 Li s + 102 5.199341 6 Li s 98 -4.887854 6 Li s + 53 3.645923 4 H s 33 3.604418 2 H s + 12 -3.033087 1 Li py 127 2.738172 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.283104D-02 - MO Center= -2.2D-01, -1.7D+00, -2.6D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.223771D-02 + MO Center= -2.8D-01, -1.6D+00, -2.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.379181 1 Li s 131 -10.561434 7 Li s - 73 -10.378346 5 Li s 10 -9.350491 1 Li s - 53 -6.498470 4 H s 33 -6.318131 2 H s - 127 5.076641 7 Li s 69 5.030307 5 Li s - 98 4.734833 6 Li s 16 2.118994 1 Li py + 14 22.876555 1 Li s 73 -10.711964 5 Li s + 131 -10.748895 7 Li s 10 -9.428922 1 Li s + 33 -6.061817 2 H s 53 -6.087328 4 H s + 69 5.018306 5 Li s 127 5.014802 7 Li s + 98 4.320122 6 Li s 16 2.132495 1 Li py - Vector 56 Occ=0.000000D+00 E= 5.731757D-02 - MO Center= 3.0D-02, -5.9D-01, 4.0D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.715313D-02 + MO Center= 1.2D-01, -6.9D-01, 1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.739909 7 Li s 73 10.430805 5 Li s - 53 4.793720 4 H s 127 4.518225 7 Li s - 33 -4.339864 2 H s 69 -4.330839 5 Li s - 15 -2.852655 1 Li px 17 2.826714 1 Li pz - 132 -2.366041 7 Li px 76 2.335398 5 Li pz + 73 9.670354 5 Li s 131 -9.601010 7 Li s + 33 -4.703196 2 H s 53 4.672914 4 H s + 69 -3.955919 5 Li s 127 3.916301 7 Li s + 17 2.403799 1 Li pz 15 -2.380017 1 Li px + 76 2.199631 5 Li pz 132 -2.170046 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.655030D-02 - MO Center= -6.7D-01, -1.2D+00, -6.2D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.424126D-02 + MO Center= -7.2D-01, -1.4D+00, -7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.048859 6 Li s 33 6.893744 2 H s - 53 6.871435 4 H s 10 -5.713754 1 Li s - 14 -5.578438 1 Li s 13 -2.688222 1 Li pz - 11 -2.664897 1 Li px 127 -2.308562 7 Li s - 69 -2.265776 5 Li s 105 -1.520183 6 Li pz + 33 7.276860 2 H s 53 7.274288 4 H s + 10 -5.583480 1 Li s 102 5.343234 6 Li s + 14 -4.786690 1 Li s 11 -2.583759 1 Li px + 13 -2.520307 1 Li pz 127 -2.071425 7 Li s + 69 -2.044057 5 Li s 94 -1.373269 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.042370D-02 - MO Center= -8.3D-01, -1.0D+00, -7.1D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 8.115139D-02 + MO Center= -8.5D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.878722 5 Li s 131 -5.717226 7 Li s - 127 5.486460 7 Li s 69 -5.337452 5 Li s - 13 -4.018227 1 Li pz 11 3.913177 1 Li px - 17 3.743556 1 Li pz 102 -3.255982 6 Li s - 15 -3.076468 1 Li px 130 -1.979429 7 Li pz + 73 6.920593 5 Li s 131 -6.707417 7 Li s + 69 -5.912500 5 Li s 127 5.914136 7 Li s + 13 -4.094371 1 Li pz 11 4.020626 1 Li px + 17 3.389529 1 Li pz 15 -3.274933 1 Li px + 130 -2.154744 7 Li pz 70 2.124631 5 Li px - Vector 59 Occ=0.000000D+00 E= 8.048890D-02 - MO Center= 4.8D-01, 3.0D+00, 3.6D-01, r^2= 1.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.168526D-02 + MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.334976 6 Li s 131 -6.384385 7 Li s - 14 -4.974316 1 Li s 150 -4.795861 8 H s - 43 4.580954 3 H s 73 -3.667116 5 Li s - 149 2.557352 8 H s 42 -2.529594 3 H s - 105 -2.494139 6 Li pz 103 -2.418647 6 Li px + 102 17.288079 6 Li s 14 -8.244270 1 Li s + 150 -5.135175 8 H s 43 4.975454 3 H s + 131 -4.443828 7 Li s 73 -4.387282 5 Li s + 103 -2.753917 6 Li px 105 -2.740443 6 Li pz + 149 2.724708 8 H s 42 -2.698254 3 H s - Vector 60 Occ=0.000000D+00 E= 9.338900D-02 - MO Center= 1.5D-01, -6.8D-01, 1.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.311662D-02 + MO Center= 2.0D-01, -8.3D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.029909 1 Li s 98 -6.527612 6 Li s - 10 4.888052 1 Li s 131 -4.127780 7 Li s - 73 -3.988600 5 Li s 102 -3.104640 6 Li s - 33 2.463298 2 H s 53 2.404039 4 H s - 127 -2.328732 7 Li s 69 -2.303001 5 Li s + 14 10.149105 1 Li s 98 -6.343894 6 Li s + 10 4.855048 1 Li s 131 -4.235539 7 Li s + 73 -4.157037 5 Li s 53 2.885012 4 H s + 33 2.864174 2 H s 69 -2.696575 5 Li s + 127 -2.643377 7 Li s 99 2.010102 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.096738D-01 - MO Center= -6.5D-01, -7.3D-01, -6.0D-01, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 1.082103D-01 + MO Center= -5.8D-01, -7.1D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.841242 7 Li s 73 1.801637 5 Li s - 33 1.478004 2 H s 53 -1.394551 4 H s - 52 1.032516 4 H s 32 -1.018787 2 H s - 13 -0.917887 1 Li pz 11 0.907104 1 Li px - 15 -0.720932 1 Li px 17 0.717056 1 Li pz + 131 -1.993897 7 Li s 73 1.945088 5 Li s + 33 1.485197 2 H s 53 -1.489560 4 H s + 52 1.069329 4 H s 32 -1.062688 2 H s + 13 -0.875775 1 Li pz 11 0.854002 1 Li px + 15 -0.759655 1 Li px 17 0.753313 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.196537D-01 - MO Center= -1.6D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.197384D-01 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.682434 1 Li s 53 3.195512 4 H s - 102 -2.588006 6 Li s 33 2.554031 2 H s - 69 -1.208593 5 Li s 127 -1.186761 7 Li s - 94 -1.021396 6 Li s 15 0.868590 1 Li px - 131 -0.816033 7 Li s 73 -0.810433 5 Li s + 14 4.084955 1 Li s 53 2.911308 4 H s + 33 2.827986 2 H s 102 -2.661914 6 Li s + 69 -1.120868 5 Li s 127 -1.122126 7 Li s + 94 -1.075647 6 Li s 10 -0.865279 1 Li s + 15 0.828850 1 Li px 17 0.802449 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.269372D-01 - MO Center= -4.8D-02, -1.1D+00, -8.6D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.280430D-01 + MO Center= -6.0D-02, -1.1D+00, -7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.218305 2 H s 53 -4.790134 4 H s - 13 -1.573864 1 Li pz 11 1.468165 1 Li px - 124 -0.670850 7 Li px 123 -0.667074 7 Li s - 95 0.652228 6 Li px 52 0.638877 4 H s - 65 0.600653 5 Li s 101 -0.602471 6 Li pz + 33 4.937384 2 H s 53 -4.869433 4 H s + 13 -1.519822 1 Li pz 11 1.483490 1 Li px + 97 -0.663600 6 Li pz 123 -0.660819 7 Li s + 65 0.656781 5 Li s 95 0.659078 6 Li px + 124 -0.633659 7 Li px 68 0.625160 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.448180D-01 - MO Center= -5.3D-01, -9.9D-01, -5.7D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.452100D-01 + MO Center= -5.3D-01, -9.5D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.787032 1 Li s 33 1.479137 2 H s - 53 1.482427 4 H s 98 -1.460095 6 Li s - 127 -1.278330 7 Li s 69 -1.193249 5 Li s - 6 -0.856363 1 Li s 9 -0.694129 1 Li pz - 7 -0.665279 1 Li px 99 0.637324 6 Li px + 33 1.668257 2 H s 53 1.666208 4 H s + 98 -1.622830 6 Li s 10 1.496955 1 Li s + 69 -1.203854 5 Li s 127 -1.204646 7 Li s + 6 -0.767607 1 Li s 99 0.664204 6 Li px + 101 0.656297 6 Li pz 7 -0.614512 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.504795D-01 - MO Center= -7.4D-01, -7.8D-01, -6.5D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.511055D-01 + MO Center= -6.7D-01, -7.6D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.455640 5 Li s 131 -4.451177 7 Li s - 53 3.238944 4 H s 33 -3.110529 2 H s - 17 2.016457 1 Li pz 15 -1.974635 1 Li px - 69 -1.462508 5 Li s 127 1.399778 7 Li s - 11 0.850471 1 Li px 13 -0.852841 1 Li pz + 73 4.191640 5 Li s 131 -4.166011 7 Li s + 33 -3.325303 2 H s 53 3.319779 4 H s + 17 1.895995 1 Li pz 15 -1.864433 1 Li px + 69 -1.573126 5 Li s 127 1.561136 7 Li s + 13 -0.909501 1 Li pz 11 0.898824 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.675430D-01 - MO Center= -5.9D-01, -8.0D-01, -5.5D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.668966D-01 + MO Center= -5.3D-01, -7.7D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.541224 1 Li s 98 -3.736463 6 Li s - 33 2.724407 2 H s 53 2.625386 4 H s - 127 -1.678230 7 Li s 69 -1.663601 5 Li s - 12 1.144380 1 Li py 145 1.129318 7 Li dyz - 84 1.116617 5 Li dxy 6 -0.879969 1 Li s + 10 4.223371 1 Li s 98 -3.533965 6 Li s + 33 2.838226 2 H s 53 2.821728 4 H s + 69 -1.703248 5 Li s 127 -1.705166 7 Li s + 102 1.194002 6 Li s 84 1.103299 5 Li dxy + 145 1.097307 7 Li dyz 12 1.015811 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.750208D-01 - MO Center= 2.0D-01, -1.0D+00, 1.0D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.762283D-01 + MO Center= 1.6D-01, -1.0D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.946442 6 Li dyz 113 -0.921705 6 Li dxy - 87 0.901091 5 Li dyz 142 -0.889112 7 Li dxy - 131 0.771995 7 Li s 73 -0.766956 5 Li s - 53 0.719662 4 H s 84 0.639903 5 Li dxy - 33 -0.634801 2 H s 145 -0.591913 7 Li dyz + 116 0.929618 6 Li dyz 113 -0.914559 6 Li dxy + 142 -0.899361 7 Li dxy 87 0.889580 5 Li dyz + 131 0.729996 7 Li s 73 -0.715325 5 Li s + 33 -0.616665 2 H s 53 0.603175 4 H s + 84 0.601142 5 Li dxy 145 -0.591343 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.953127D-01 - MO Center= -1.8D-01, -7.9D-01, -1.6D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.962864D-01 + MO Center= -1.8D-01, -8.0D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.333739 6 Li s 10 3.516621 1 Li s - 14 -3.392702 1 Li s 98 -2.526260 6 Li s - 33 1.432046 2 H s 53 1.421643 4 H s - 127 -1.002005 7 Li s 69 -0.979155 5 Li s - 103 -0.929909 6 Li px 105 -0.922242 6 Li pz + 102 4.773801 6 Li s 14 -3.814324 1 Li s + 10 3.440416 1 Li s 98 -2.372822 6 Li s + 33 1.471962 2 H s 53 1.469345 4 H s + 69 -0.959525 5 Li s 127 -0.949326 7 Li s + 11 0.897274 1 Li px 6 -0.889773 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.113424D-01 - MO Center= 5.7D-02, -1.3D+00, 5.0D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.107368D-01 + MO Center= 7.3D-02, -1.4D+00, 6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.991450 1 Li s 53 3.739498 4 H s - 33 3.660748 2 H s 69 -3.425069 5 Li s - 127 -3.416429 7 Li s 10 2.676059 1 Li s - 131 -2.172287 7 Li s 73 -2.131646 5 Li s - 114 1.412223 6 Li dxz 94 -1.356411 6 Li s + 14 5.942380 1 Li s 33 4.432863 2 H s + 53 4.410812 4 H s 69 -3.133476 5 Li s + 127 -3.130297 7 Li s 73 -2.436238 5 Li s + 131 -2.421124 7 Li s 10 2.303976 1 Li s + 98 -2.266291 6 Li s 114 1.560537 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.207271D-01 - MO Center= 3.9D-01, -1.2D+00, 3.3D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.215720D-01 + MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.634883 1 Li s 98 -6.094987 6 Li s - 73 -3.387643 5 Li s 33 3.336073 2 H s - 131 -3.128770 7 Li s 53 2.924092 4 H s - 99 1.540089 6 Li px 101 1.486931 6 Li pz - 115 1.084822 6 Li dyy 114 1.060858 6 Li dxz + 98 -5.981683 6 Li s 14 5.600771 1 Li s + 131 -3.358911 7 Li s 73 -3.296361 5 Li s + 53 2.696932 4 H s 33 2.664318 2 H s + 99 1.516194 6 Li px 101 1.504777 6 Li pz + 69 1.439734 5 Li s 127 1.431445 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.256434D-01 - MO Center= -4.1D-01, -1.3D+00, -4.2D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.257831D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.974267 7 Li s 73 -2.907887 5 Li s - 33 2.820741 2 H s 53 -2.661004 4 H s - 17 -1.870667 1 Li pz 15 1.812813 1 Li px - 69 -1.131086 5 Li s 127 1.016768 7 Li s - 145 1.003401 7 Li dyz 84 -0.989228 5 Li dxy + 73 2.810169 5 Li s 131 -2.762555 7 Li s + 33 -2.248759 2 H s 53 2.230925 4 H s + 17 1.853588 1 Li pz 15 -1.831968 1 Li px + 127 -1.181949 7 Li s 69 1.154564 5 Li s + 84 0.977789 5 Li dxy 145 -0.981280 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.449608D-01 - MO Center= -3.8D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.438750D-01 + MO Center= -3.4D-01, -1.2D+00, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.735052 2 H s 98 -5.440336 6 Li s - 53 5.185667 4 H s 14 3.046178 1 Li s - 6 -2.163341 1 Li s 101 1.407310 6 Li pz - 99 1.292329 6 Li px 9 -1.225863 1 Li pz - 73 -1.158503 5 Li s 114 1.108736 6 Li dxz + 98 -5.532414 6 Li s 33 5.386389 2 H s + 53 5.326004 4 H s 14 2.418565 1 Li s + 6 -1.923412 1 Li s 99 1.344827 6 Li px + 101 1.335197 6 Li pz 9 -0.974483 1 Li pz + 7 -0.966366 1 Li px 114 0.952451 6 Li dxz - Vector 73 Occ=0.000000D+00 E= 2.458285D-01 - MO Center= -6.4D-02, -1.2D+00, -1.5D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.465373D-01 + MO Center= -1.9D-01, -1.3D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.102562 4 H s 33 -2.776439 2 H s - 131 -2.695227 7 Li s 73 2.194462 5 Li s - 52 2.180518 4 H s 69 -2.127796 5 Li s - 127 2.054842 7 Li s 32 -1.901941 2 H s - 97 1.123503 6 Li pz 68 -1.103688 5 Li pz + 53 -3.724797 4 H s 33 3.628999 2 H s + 32 2.240637 2 H s 52 -2.249304 4 H s + 73 -2.223389 5 Li s 131 2.232343 7 Li s + 69 2.009016 5 Li s 127 -1.997993 7 Li s + 97 -1.182530 6 Li pz 95 1.159638 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.617669D-01 - MO Center= -8.3D-01, -1.3D+00, -8.4D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.608575D-01 + MO Center= -7.9D-01, -1.1D+00, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.538186 4 H s 32 -1.426019 2 H s - 29 1.373074 1 Li dzz 24 -1.352817 1 Li dxx - 127 -0.712013 7 Li s 69 0.663682 5 Li s - 128 -0.566716 7 Li px 72 0.560989 5 Li pz - 83 -0.562168 5 Li dxx 146 0.555303 7 Li dzz + 52 -1.298994 4 H s 32 1.263796 2 H s + 24 1.212984 1 Li dxx 29 -1.212982 1 Li dzz + 127 0.943751 7 Li s 69 -0.924594 5 Li s + 128 0.652363 7 Li px 72 -0.646355 5 Li pz + 83 0.633582 5 Li dxx 146 -0.635144 7 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.712696D-01 - MO Center= -3.7D-01, -1.1D+00, -3.8D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.695331D-01 + MO Center= -4.3D-01, -1.0D+00, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.470818 1 Li s 102 -5.158044 6 Li s - 33 -2.005049 2 H s 53 -1.946711 4 H s - 10 1.723056 1 Li s 131 -1.678088 7 Li s - 73 -1.646887 5 Li s 25 1.247277 1 Li dxy - 28 1.228552 1 Li dyz 113 1.180165 6 Li dxy + 14 9.147373 1 Li s 102 -4.768163 6 Li s + 131 -2.158801 7 Li s 73 -2.142366 5 Li s + 33 -1.357690 2 H s 53 -1.336314 4 H s + 25 1.304593 1 Li dxy 10 1.295045 1 Li s + 28 1.293473 1 Li dyz 113 1.071973 6 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.851850D-01 - MO Center= 3.9D-01, -9.3D-01, 4.3D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.853432D-01 + MO Center= 2.2D-01, -9.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.280768 6 Li s 102 -4.762099 6 Li s - 33 -4.194930 2 H s 53 -4.122860 4 H s - 73 4.122080 5 Li s 32 -4.027032 2 H s - 14 -3.994843 1 Li s 52 -3.835172 4 H s - 131 3.780814 7 Li s 95 -3.672285 6 Li px + 14 5.375160 1 Li s 33 4.636977 2 H s + 53 4.630514 4 H s 94 -4.503365 6 Li s + 32 4.202507 2 H s 52 4.163462 4 H s + 73 -3.897584 5 Li s 131 -3.888205 7 Li s + 102 3.244784 6 Li s 95 2.899415 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.058036D-01 - MO Center= -1.1D-01, -1.2D+00, -7.8D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.104761D-01 + MO Center= 2.8D-02, -1.1D+00, 1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.201879 1 Li s 102 -9.805202 6 Li s - 10 -6.529729 1 Li s 6 -3.960667 1 Li s - 73 -3.613741 5 Li s 7 -3.528162 1 Li px - 9 -3.395576 1 Li pz 94 3.267838 6 Li s - 98 3.169516 6 Li s 97 -2.998769 6 Li pz + 14 13.901366 1 Li s 102 -8.810697 6 Li s + 10 -6.585702 1 Li s 6 -3.683753 1 Li s + 94 3.697493 6 Li s 98 3.449479 6 Li s + 7 -3.230219 1 Li px 9 -3.172146 1 Li pz + 95 -2.875088 6 Li px 97 -2.873733 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.129070D-01 - MO Center= -2.2D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+01 + Vector 78 Occ=0.000000D+00 E= 3.114988D-01 + MO Center= -1.5D-01, -1.2D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.087616 7 Li s 73 -7.247392 5 Li s - 53 -6.204378 4 H s 33 5.704000 2 H s - 52 -5.354479 4 H s 32 5.074487 2 H s - 68 3.239695 5 Li pz 124 -3.217623 7 Li px - 123 -3.198743 7 Li s 95 3.144446 6 Li px + 131 -7.191545 7 Li s 73 7.150235 5 Li s + 53 5.939406 4 H s 33 -5.877250 2 H s + 52 5.208607 4 H s 32 -5.176614 2 H s + 68 -3.138191 5 Li pz 65 -3.095832 5 Li s + 124 3.100865 7 Li px 123 3.074405 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.413860D-01 - MO Center= -1.2D-01, -2.9D-01, -1.3D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.436373D-01 + MO Center= 7.4D-02, -2.2D-01, 8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.513671 6 Li s 73 -3.494654 5 Li s - 131 -3.410050 7 Li s 10 -3.353620 1 Li s - 65 3.006185 5 Li s 123 2.937967 7 Li s - 26 2.899198 1 Li dxz 69 2.124320 5 Li s - 94 -2.059073 6 Li s 127 2.066586 7 Li s + 102 7.679345 6 Li s 131 -3.294859 7 Li s + 73 -3.235951 5 Li s 26 2.782081 1 Li dxz + 123 2.778776 7 Li s 65 2.762948 5 Li s + 94 -2.642158 6 Li s 10 -2.293100 1 Li s + 98 -2.061756 6 Li s 95 2.003561 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.541852D-01 - MO Center= 1.0D-01, 1.5D+00, -1.4D-01, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.549934D-01 + MO Center= -1.4D-02, 1.6D+00, -2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.916346 1 Li s 73 -4.354668 5 Li s - 102 -3.126920 6 Li s 131 -2.990983 7 Li s - 6 -2.892869 1 Li s 10 -2.423443 1 Li s - 69 2.155667 5 Li s 33 -1.934589 2 H s - 98 1.918407 6 Li s 65 1.734960 5 Li s + 14 9.528365 1 Li s 73 -4.519878 5 Li s + 131 -4.355498 7 Li s 6 -2.696570 1 Li s + 10 -2.177605 1 Li s 69 2.053946 5 Li s + 127 2.028385 7 Li s 65 1.959287 5 Li s + 123 1.918430 7 Li s 33 -1.783552 2 H s - Vector 81 Occ=0.000000D+00 E= 3.552487D-01 - MO Center= -8.7D-01, -9.7D-01, -6.5D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.561951D-01 + MO Center= -7.9D-01, -9.1D-01, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.805954 7 Li s 73 -3.705266 5 Li s - 127 -1.976951 7 Li s 9 1.963233 1 Li pz - 28 1.850968 1 Li dyz 17 -1.767766 1 Li pz - 25 -1.713331 1 Li dxy 7 -1.687254 1 Li px - 15 1.676663 1 Li px 52 1.594388 4 H s + 131 -5.710926 7 Li s 73 5.654309 5 Li s + 17 2.189146 1 Li pz 15 -2.148867 1 Li px + 9 -2.048999 1 Li pz 7 1.985635 1 Li px + 127 1.869638 7 Li s 69 -1.843491 5 Li s + 28 -1.779858 1 Li dyz 25 1.749760 1 Li dxy - Vector 82 Occ=0.000000D+00 E= 3.664480D-01 - MO Center= -5.9D-01, -1.9D-01, -2.6D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.679907D-01 + MO Center= -2.7D-01, -2.6D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.669817 1 Li s 10 -2.383062 1 Li s - 6 -2.094959 1 Li s 102 -1.684745 6 Li s - 98 1.583245 6 Li s 123 -1.477083 7 Li s - 33 -1.355390 2 H s 65 -1.252884 5 Li s - 73 -1.206331 5 Li s 27 1.159531 1 Li dyy + 10 2.935049 1 Li s 6 2.364515 1 Li s + 14 -2.181150 1 Li s 98 -1.921196 6 Li s + 33 1.415264 2 H s 53 1.413388 4 H s + 27 -1.337279 1 Li dyy 102 1.163725 6 Li s + 123 0.994680 7 Li s 65 0.966356 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.713309D-01 - MO Center= -2.4D-01, -5.3D-01, -5.8D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.702456D-01 + MO Center= -3.7D-01, -5.6D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.520494 7 Li s 73 9.354804 5 Li s - 17 2.980348 1 Li pz 15 -2.824788 1 Li px - 53 -2.583507 4 H s 33 2.410644 2 H s - 65 -2.381473 5 Li s 123 2.138610 7 Li s - 9 -2.044715 1 Li pz 7 1.948923 1 Li px + 73 9.730178 5 Li s 131 -9.762500 7 Li s + 17 3.001129 1 Li pz 15 -2.954951 1 Li px + 53 -2.289070 4 H s 33 2.265574 2 H s + 123 2.130081 7 Li s 65 -2.104158 5 Li s + 9 -1.778658 1 Li pz 7 1.736336 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.832164D-01 - MO Center= 1.2D-01, -6.8D-01, -3.9D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.820127D-01 + MO Center= -3.1D-01, -9.4D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.776995 1 Li s 102 -3.985877 6 Li s - 131 -3.441289 7 Li s 73 -3.254026 5 Li s - 52 1.563306 4 H s 98 -1.327011 6 Li s - 32 1.312999 2 H s 16 1.060690 1 Li py - 66 -0.987258 5 Li px 94 -0.977496 6 Li s + 14 12.408650 1 Li s 73 -4.084136 5 Li s + 131 -4.086349 7 Li s 102 -3.991117 6 Li s + 32 1.574552 2 H s 52 1.559424 4 H s + 94 -1.381657 6 Li s 16 1.148211 1 Li py + 98 -1.119621 6 Li s 15 1.038976 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.852250D-01 - MO Center= -8.6D-02, -1.0D+00, 3.5D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.867803D-01 + MO Center= -6.6D-02, -8.6D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.777603 1 Li s 73 -1.689567 5 Li s - 33 -1.021989 2 H s 53 0.976918 4 H s - 31 -0.629032 2 H s 32 0.612912 2 H s - 126 -0.606677 7 Li pz 102 -0.589626 6 Li s - 101 0.551940 6 Li pz 131 0.520039 7 Li s + 131 -1.964457 7 Li s 73 1.941863 5 Li s + 33 1.173682 2 H s 53 -1.157952 4 H s + 9 0.738502 1 Li pz 7 -0.727767 1 Li px + 66 -0.707774 5 Li px 126 0.704131 7 Li pz + 17 0.674397 1 Li pz 15 -0.655639 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.914458D-01 - MO Center= -4.3D-01, -2.4D-01, -3.1D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.936199D-01 + MO Center= -9.4D-02, -4.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.860247 7 Li s 73 -2.290371 5 Li s - 7 1.444333 1 Li px 65 1.302641 5 Li s - 123 -1.255192 7 Li s 83 -1.208965 5 Li dxx - 9 -1.195098 1 Li pz 126 -1.153409 7 Li pz - 146 1.159156 7 Li dzz 66 1.140280 5 Li px + 131 -1.758076 7 Li s 73 1.736868 5 Li s + 7 -1.063325 1 Li px 9 1.064824 1 Li pz + 65 -0.962980 5 Li s 66 -0.967158 5 Li px + 126 0.965247 7 Li pz 83 0.953281 5 Li dxx + 146 -0.951679 7 Li dzz 123 0.946369 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.946793D-01 - MO Center= -1.1D-01, -1.5D+00, -2.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.952000D-01 + MO Center= -3.5D-01, -1.3D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.110451 1 Li s 73 -3.505745 5 Li s - 131 -3.152447 7 Li s 53 -3.119874 4 H s - 33 -3.014900 2 H s 112 2.411965 6 Li dxx - 117 2.418780 6 Li dzz 94 -2.382280 6 Li s - 115 2.007080 6 Li dyy 9 -1.944808 1 Li pz + 14 4.414475 1 Li s 33 -2.769817 2 H s + 53 -2.776148 4 H s 73 -2.685422 5 Li s + 131 -2.664469 7 Li s 94 -2.225580 6 Li s + 112 1.936199 6 Li dxx 117 1.932730 6 Li dzz + 115 1.745194 6 Li dyy 69 1.445605 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.999166D-01 - MO Center= -8.6D-03, -2.1D-01, 1.2D-03, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.992842D-01 + MO Center= -5.6D-03, -2.0D-01, 6.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.371338 1 Li s 98 -1.982908 6 Li s - 73 -1.973037 5 Li s 94 -1.958884 6 Li s - 131 -1.925041 7 Li s 33 1.519488 2 H s - 53 1.469344 4 H s 102 -1.177801 6 Li s - 96 0.892574 6 Li py 115 0.847009 6 Li dyy + 14 2.639078 1 Li s 33 2.080451 2 H s + 53 2.064584 4 H s 98 -1.837929 6 Li s + 94 -1.464222 6 Li s 26 0.981378 1 Li dxz + 73 -0.859447 5 Li s 131 -0.860920 7 Li s + 96 0.850088 6 Li py 125 0.773869 7 Li py - Vector 89 Occ=0.000000D+00 E= 4.062918D-01 - MO Center= -8.9D-02, -1.1D+00, -1.2D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.056509D-01 + MO Center= 4.7D-02, -1.1D+00, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.138367 1 Li s 102 -4.009442 6 Li s - 98 1.429726 6 Li s 53 -1.171741 4 H s - 6 -1.157385 1 Li s 33 -1.158839 2 H s - 10 -1.080966 1 Li s 96 1.002298 6 Li py - 67 -0.916898 5 Li py 123 -0.915118 7 Li s + 14 5.444541 1 Li s 102 -3.422174 6 Li s + 6 -1.288205 1 Li s 33 -1.185421 2 H s + 53 -1.189153 4 H s 10 -1.178069 1 Li s + 96 1.115279 6 Li py 98 1.091263 6 Li s + 7 -1.064369 1 Li px 9 -1.046778 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.213133D-01 - MO Center= -7.9D-01, -1.0D+00, -8.1D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.220353D-01 + MO Center= -7.7D-01, -9.7D-01, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.555883 1 Li pz 53 2.445603 4 H s - 33 -2.405256 2 H s 7 2.357888 1 Li px - 146 1.787113 7 Li dzz 83 -1.771214 5 Li dxx - 126 -1.713249 7 Li pz 13 1.668132 1 Li pz - 66 1.655374 5 Li px 11 -1.606891 1 Li px + 9 -2.665153 1 Li pz 7 2.605851 1 Li px + 33 -2.187308 2 H s 53 2.177089 4 H s + 146 1.919164 7 Li dzz 83 -1.901201 5 Li dxx + 126 -1.894526 7 Li pz 66 1.876200 5 Li px + 13 1.620283 1 Li pz 11 -1.595771 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.325542D-01 - MO Center= -1.9D-02, -1.4D+00, -6.6D-03, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.272810D-01 + MO Center= -2.4D-02, -1.4D+00, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -4.364839 1 Li dxz 14 4.208963 1 Li s - 7 -3.190034 1 Li px 95 -3.102000 6 Li px - 97 -3.098949 6 Li pz 9 -2.942648 1 Li pz - 114 2.782462 6 Li dxz 6 -2.538094 1 Li s - 112 2.301073 6 Li dxx 117 2.283483 6 Li dzz + 14 4.357670 1 Li s 26 -4.267279 1 Li dxz + 7 -3.080643 1 Li px 95 -3.070817 6 Li px + 97 -3.020731 6 Li pz 9 -2.998857 1 Li pz + 114 2.696623 6 Li dxz 112 2.552422 6 Li dxx + 117 2.508845 6 Li dzz 131 -2.176463 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.474882D-01 - MO Center= -7.7D-01, -1.8D+00, -7.7D-01, r^2= 6.9D+00 + Vector 92 Occ=0.000000D+00 E= 4.459205D-01 + MO Center= -8.4D-01, -1.6D+00, -8.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.911773 1 Li s 73 -2.515680 5 Li s - 131 -2.455450 7 Li s 52 -2.121265 4 H s - 32 -1.967167 2 H s 8 -1.820393 1 Li py - 102 -1.749237 6 Li s 26 1.445366 1 Li dxz - 7 1.422044 1 Li px 9 1.220342 1 Li pz + 14 6.642447 1 Li s 73 -2.522884 5 Li s + 131 -2.534650 7 Li s 32 -2.076574 2 H s + 52 -2.035335 4 H s 8 -1.967812 1 Li py + 102 -1.415081 6 Li s 26 1.279361 1 Li dxz + 4 1.132276 1 Li py 12 1.125198 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.576406D-01 - MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.602741D-01 + MO Center= -7.0D-02, -9.0D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.204931 4 H s 32 -4.677844 2 H s - 9 4.212475 1 Li pz 7 -4.124675 1 Li px - 97 2.628856 6 Li pz 95 -2.300936 6 Li px - 69 -2.099413 5 Li s 13 -1.992516 1 Li pz - 11 1.979702 1 Li px 127 1.954513 7 Li s + 32 4.621057 2 H s 52 -4.302256 4 H s + 9 -4.045034 1 Li pz 7 3.925014 1 Li px + 95 2.516413 6 Li px 97 -2.450341 6 Li pz + 127 -2.259675 7 Li s 69 2.226369 5 Li s + 13 1.930050 1 Li pz 11 -1.878209 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.624391D-01 - MO Center= -4.6D-01, -1.2D+00, -3.9D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.631835D-01 + MO Center= -4.2D-01, -1.2D+00, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.409471 2 H s 52 4.670484 4 H s - 53 2.768027 4 H s 33 2.688037 2 H s - 98 -2.620134 6 Li s 68 -2.392882 5 Li pz - 124 -2.364764 7 Li px 102 2.264900 6 Li s - 88 -2.064038 5 Li dzz 141 -1.991552 7 Li dxx + 52 5.299395 4 H s 32 4.989751 2 H s + 53 2.976948 4 H s 33 2.907285 2 H s + 98 -2.559281 6 Li s 124 -2.370016 7 Li px + 68 -2.341506 5 Li pz 102 2.003373 6 Li s + 141 -1.995132 7 Li dxx 88 -1.941130 5 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.669167D-01 - MO Center= 4.7D-01, 3.3D+00, 4.9D-01, r^2= 5.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.696783D-01 + MO Center= 4.1D-01, 3.1D+00, 4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.195309 1 Li pz 7 1.104579 1 Li px - 32 1.065801 2 H s 127 0.977805 7 Li s - 69 -0.937613 5 Li s 52 -0.863527 4 H s - 131 -0.849095 7 Li s 73 0.801909 5 Li s - 66 0.508399 5 Li px 95 0.504364 6 Li px + 9 -1.656947 1 Li pz 7 1.636673 1 Li px + 52 -1.532497 4 H s 32 1.471295 2 H s + 131 -1.040445 7 Li s 73 1.024105 5 Li s + 127 0.875040 7 Li s 97 -0.856268 6 Li pz + 69 -0.844769 5 Li s 95 0.824926 6 Li px - Vector 96 Occ=0.000000D+00 E= 4.795535D-01 - MO Center= -4.5D-01, -2.7D-01, -4.5D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.792171D-01 + MO Center= -4.4D-01, -2.3D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.756353 1 Li dzz 24 3.726677 1 Li dxx - 6 -2.518261 1 Li s 10 -2.283968 1 Li s - 27 2.155386 1 Li dyy 98 1.783092 6 Li s - 14 1.706283 1 Li s 9 1.663546 1 Li pz - 7 1.654021 1 Li px 95 1.599949 6 Li px + 29 3.793314 1 Li dzz 24 3.768624 1 Li dxx + 6 -2.641750 1 Li s 27 2.055135 1 Li dyy + 7 1.841928 1 Li px 9 1.839865 1 Li pz + 10 -1.840163 1 Li s 95 1.624348 6 Li px + 97 1.613166 6 Li pz 114 -1.496629 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.982395D-01 - MO Center= -8.2D-02, -1.3D+00, -1.6D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.002339D-01 + MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.146993 4 H s 32 3.923831 2 H s - 68 2.295121 5 Li pz 124 -2.158334 7 Li px - 88 2.079959 5 Li dzz 141 -1.968910 7 Li dxx - 73 -1.921637 5 Li s 131 1.903396 7 Li s - 65 -1.431239 5 Li s 123 1.371034 7 Li s + 32 4.542095 2 H s 52 -4.508196 4 H s + 68 2.138016 5 Li pz 124 -2.133635 7 Li px + 131 1.977797 7 Li s 73 -1.954753 5 Li s + 88 1.886308 5 Li dzz 141 -1.886067 7 Li dxx + 87 -1.240155 5 Li dyz 142 1.231119 7 Li dxy - Vector 98 Occ=0.000000D+00 E= 5.113371D-01 - MO Center= 2.4D-01, 1.6D+00, 2.5D-01, r^2= 1.3D+01 + Vector 98 Occ=0.000000D+00 E= 5.119587D-01 + MO Center= 1.6D-01, 1.6D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.665842 6 Li s 102 -3.065668 6 Li s - 33 -2.720556 2 H s 53 -2.716926 4 H s - 29 -2.373004 1 Li dzz 24 -2.341270 1 Li dxx - 32 1.953671 2 H s 52 1.906903 4 H s - 8 -1.496242 1 Li py 73 1.478420 5 Li s + 98 3.335989 6 Li s 33 -2.805830 2 H s + 53 -2.803393 4 H s 29 -2.335567 1 Li dzz + 24 -2.315379 1 Li dxx 102 -2.183060 6 Li s + 52 1.811120 4 H s 32 1.800851 2 H s + 73 1.529548 5 Li s 131 1.470617 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.258556D-01 + MO Center= 3.5D-01, 2.6D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.359905 6 Li s 14 -6.092707 1 Li s + 42 -3.425541 3 H s 149 3.211612 8 H s + 43 2.965147 3 H s 150 -2.888589 8 H s + 123 1.252511 7 Li s 65 1.245210 5 Li s + 103 -1.201532 6 Li px 105 -1.188368 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.480659D-01 + MO Center= 7.1D-02, 2.1D-01, 6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.022673 6 Li s 95 2.794183 6 Li px + 97 2.754139 6 Li pz 26 2.527642 1 Li dxz + 14 -2.342720 1 Li s 112 -2.066409 6 Li dxx + 149 2.068776 8 H s 117 -2.049246 6 Li dzz + 65 -1.969681 5 Li s 123 -1.967049 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.779995D-01 + MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.736115 2 H s 52 -2.677203 4 H s + 9 2.527827 1 Li pz 7 -2.461160 1 Li px + 33 -2.135566 2 H s 73 2.122694 5 Li s + 53 2.074365 4 H s 131 -2.078305 7 Li s + 65 1.928768 5 Li s 123 -1.933284 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.864821D-01 + MO Center= -2.5D-03, -1.4D+00, -3.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.027736 6 Li s 53 3.004670 4 H s + 33 2.959817 2 H s 14 2.933742 1 Li s + 98 -2.917691 6 Li s 6 2.898403 1 Li s + 52 -2.770368 4 H s 32 -2.695004 2 H s + 131 -2.559317 7 Li s 73 -2.519578 5 Li s + + Vector 103 Occ=0.000000D+00 E= 7.124735D-01 + MO Center= 1.9D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.226730 4 H s 32 3.202376 2 H s + 73 1.560690 5 Li s 131 -1.558275 7 Li s + 69 -1.269607 5 Li s 127 1.272899 7 Li s + 65 1.214215 5 Li s 123 -1.204279 7 Li s + 97 -0.978388 6 Li pz 95 0.945906 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.319366D-01 + MO Center= 1.1D-01, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.786000 6 Li s 32 -2.335074 2 H s + 52 -2.291926 4 H s 14 1.736478 1 Li s + 98 -1.231085 6 Li s 123 1.229816 7 Li s + 95 -1.212452 6 Li px 65 1.203001 5 Li s + 97 -1.184423 6 Li pz 124 0.989447 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.768800D-01 + MO Center= -2.2D-01, -1.5D+00, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.947824 2 H s 52 -2.923682 4 H s + 9 -2.420615 1 Li pz 7 2.391358 1 Li px + 24 1.470240 1 Li dxx 29 -1.458823 1 Li dzz + 69 0.905776 5 Li s 95 0.902384 6 Li px + 97 -0.901034 6 Li pz 127 -0.898895 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.129656D-01 + MO Center= 2.3D-01, 1.8D+00, 3.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.435807 6 Li s 6 1.226867 1 Li s + 32 -1.160550 2 H s 33 1.042930 2 H s + 52 -1.035888 4 H s 98 -1.035410 6 Li s + 53 0.998889 4 H s 14 -0.958829 1 Li s + 9 0.748606 1 Li pz 7 0.685989 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.137716D-01 + MO Center= 2.1D-01, -1.2D+00, 7.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.157196 5 Li s 123 -1.085741 7 Li s + 52 -0.923950 4 H s 32 0.751459 2 H s + 127 -0.746079 7 Li s 59 0.714382 4 H pz + 69 0.712871 5 Li s 37 -0.692025 2 H px + 117 -0.678299 6 Li dzz 112 0.652497 6 Li dxx + + Vector 108 Occ=0.000000D+00 E= 8.288533D-01 + MO Center= 2.1D-01, 1.1D+00, 2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.833197 4 H s 32 1.823983 2 H s + 33 -1.322090 2 H s 53 -1.322632 4 H s + 6 -1.263849 1 Li s 98 0.892649 6 Li s + 65 -0.754946 5 Li s 123 -0.735973 7 Li s + 102 -0.706607 6 Li s 27 0.679609 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.407568D-01 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851958 3 H px 49 -0.850156 3 H pz + 154 -0.844569 8 H px 156 0.842270 8 H pz + 131 -0.499764 7 Li s 73 0.489681 5 Li s + 69 -0.241857 5 Li s 127 0.232068 7 Li s + 15 -0.105389 1 Li px 17 0.104969 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.497153D-01 + MO Center= 5.0D-01, 3.2D+00, 5.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.960592 6 Li s 48 -1.139742 3 H py + 155 1.140388 8 H py 102 -1.018027 6 Li s + 10 -0.998281 1 Li s 14 0.984598 1 Li s + 52 0.946870 4 H s 32 0.934527 2 H s + 33 -0.851823 2 H s 53 -0.854025 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.848234D-01 + MO Center= 3.5D-03, -1.2D+00, -3.9D-03, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.605000 6 Li s 65 -1.364933 5 Li s + 123 -1.352983 7 Li s 33 1.079580 2 H s + 53 1.071575 4 H s 115 -1.017140 6 Li dyy + 127 -0.706599 7 Li s 69 -0.701466 5 Li s + 59 -0.679129 4 H pz 37 -0.673713 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.119233D+00 + MO Center= -7.1D-01, -5.1D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.096328 7 Li dyz 78 1.078870 5 Li dxy + 79 0.735463 5 Li dxz 137 -0.721363 7 Li dxz + 145 0.508387 7 Li dyz 84 -0.498222 5 Li dxy + 85 -0.427708 5 Li dxz 143 0.421439 7 Li dxz + 13 -0.386651 1 Li pz 11 0.381390 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.126710D+00 + MO Center= -6.9D-01, -5.6D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.229803 1 Li s 6 2.996908 1 Li s + 78 1.351552 5 Li dxy 139 1.340147 7 Li dyz + 73 1.303859 5 Li s 131 1.300390 7 Li s + 27 -0.946816 1 Li dyy 84 -0.797008 5 Li dxy + 145 -0.792458 7 Li dyz 24 -0.548983 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.130437D+00 + MO Center= -6.8D-01, -5.4D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.848913 7 Li dxz 79 0.818695 5 Li dxz + 77 0.594175 5 Li dxx 140 -0.586338 7 Li dzz + 143 0.443504 7 Li dxz 85 -0.427779 5 Li dxz + 136 0.386725 7 Li dxy 81 -0.379267 5 Li dyz + 138 0.349523 7 Li dyy 80 -0.346889 5 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.142388D+00 + MO Center= -3.4D-01, -7.3D-01, -3.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.029635 6 Li s 10 -0.920011 1 Li s + 6 -0.850174 1 Li s 94 0.819968 6 Li s + 137 0.695936 7 Li dxz 14 0.687464 1 Li s + 79 0.684465 5 Li dxz 102 -0.593006 6 Li s + 107 0.591216 6 Li dxy 110 0.584987 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.150431D+00 + MO Center= -3.0D-01, -8.4D-01, -3.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.328842 1 Li s 10 2.723471 1 Li s + 65 -2.180187 5 Li s 123 -2.174808 7 Li s + 27 -1.593346 1 Li dyy 14 -1.558164 1 Li s + 98 -1.326753 6 Li s 24 -1.197538 1 Li dxx + 29 -1.190670 1 Li dzz 23 -0.870281 1 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.151481D+00 + MO Center= 7.3D-01, -1.4D+00, 7.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.287671 1 Li s 94 -2.786746 6 Li s + 102 1.958073 6 Li s 33 1.750301 2 H s + 98 -1.744809 6 Li s 53 1.712964 4 H s + 123 -1.353681 7 Li s 65 -1.315295 5 Li s + 32 1.218669 2 H s 52 1.189278 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.155035D+00 + MO Center= 3.2D-01, -1.1D+00, 2.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.557347 6 Li s 115 -1.559741 6 Li dyy + 98 1.319873 6 Li s 14 -1.194286 1 Li s + 53 -1.180409 4 H s 33 -1.155049 2 H s + 65 1.122715 5 Li s 123 1.038544 7 Li s + 111 -0.976855 6 Li dzz 106 -0.957531 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.159581D+00 + MO Center= -9.1D-02, -8.6D-01, -6.7D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.254388 5 Li s 123 -2.229068 7 Li s + 53 -1.879496 4 H s 33 1.860348 2 H s + 52 -1.193705 4 H s 32 1.158260 2 H s + 73 -0.922254 5 Li s 131 0.907130 7 Li s + 146 0.879422 7 Li dzz 83 -0.868709 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.171579D+00 + MO Center= -3.6D-01, -7.6D-01, -3.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.663118 2 H s 53 -1.667282 4 H s + 65 -1.231570 5 Li s 123 1.233760 7 Li s + 32 1.203224 2 H s 52 -1.193779 4 H s + 144 -0.895227 7 Li dyy 86 0.890049 5 Li dyy + 97 -0.743931 6 Li pz 95 0.725792 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.174951D+00 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.977540 1 Li s 65 -1.739038 5 Li s + 123 -1.743948 7 Li s 6 -1.704246 1 Li s + 108 -1.615916 6 Li dxz 53 1.559148 4 H s + 33 1.529562 2 H s 114 1.401530 6 Li dxz + 98 -1.025835 6 Li s 102 -0.676830 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175523D+00 + MO Center= 7.5D-01, -1.3D+00, 7.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.470065 5 Li s 131 -1.472394 7 Li s + 110 1.255242 6 Li dyz 107 -1.236629 6 Li dxy + 33 -1.158491 2 H s 53 1.134122 4 H s + 127 1.110462 7 Li s 69 -1.091854 5 Li s + 32 -1.051021 2 H s 52 1.040473 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.187056D+00 + MO Center= -6.9D-01, -5.7D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.218134 5 Li s 123 -2.219282 7 Li s + 73 -1.645694 5 Li s 131 1.642485 7 Li s + 69 1.023387 5 Li s 127 -1.024745 7 Li s + 32 0.874813 2 H s 52 -0.872663 4 H s + 9 0.739589 1 Li pz 81 0.737577 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.198766D+00 + MO Center= -4.5D-01, -7.1D-01, -4.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.903989 6 Li s 10 1.477638 1 Li s + 33 -1.418198 2 H s 53 -1.413133 4 H s + 14 -1.162054 1 Li s 65 -0.918141 5 Li s + 123 -0.919160 7 Li s 73 0.867640 5 Li s + 131 0.867501 7 Li s 95 -0.813212 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.219443D+00 + MO Center= -8.4D-01, -1.5D+00, -8.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.951107 6 Li s 65 -2.062050 5 Li s + 123 -2.048471 7 Li s 112 -1.727997 6 Li dxx + 117 -1.734290 6 Li dzz 115 -1.714691 6 Li dyy + 10 -1.601665 1 Li s 6 -1.468578 1 Li s + 26 -1.339666 1 Li dxz 20 1.198603 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.248223D+00 + MO Center= -9.7D-01, -1.5D+00, -9.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.397272 1 Li dxy 22 1.374257 1 Li dyz + 10 -1.038121 1 Li s 65 0.919897 5 Li s + 123 0.911170 7 Li s 32 -0.903713 2 H s + 52 -0.903633 4 H s 94 0.883327 6 Li s + 25 -0.850517 1 Li dxy 28 -0.836766 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275516D+00 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.883837 5 Li s 123 -1.883686 7 Li s + 32 -1.244902 2 H s 52 1.247943 4 H s + 9 1.135241 1 Li pz 7 -1.112360 1 Li px + 28 1.108068 1 Li dyz 25 -1.090850 1 Li dxy + 73 -1.062075 5 Li s 131 1.062923 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.297839D+00 + MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.515946 6 Li s 65 3.276386 5 Li s + 123 3.232843 7 Li s 14 2.660068 1 Li s + 26 1.366867 1 Li dxz 20 -1.357955 1 Li dxz + 115 1.151429 6 Li dyy 73 -1.136712 5 Li s + 131 -1.118993 7 Li s 112 1.110242 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.307170D+00 + MO Center= -9.0D-01, -1.4D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.915774 7 Li s 65 2.898768 5 Li s + 131 1.391065 7 Li s 73 -1.379660 5 Li s + 28 1.037223 1 Li dyz 25 -1.026023 1 Li dxy + 22 -1.014553 1 Li dyz 19 1.004789 1 Li dxy + 86 -0.800170 5 Li dyy 144 0.803229 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.333169D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.626794 3 H s 148 -6.623993 8 H s + 47 2.872361 3 H px 49 2.872786 3 H pz + 154 2.872691 8 H px 156 2.873180 8 H pz + 102 -1.894769 6 Li s 14 1.427263 1 Li s + 149 -1.060557 8 H s 42 1.050894 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.393042D+00 + MO Center= -2.0D-01, -1.1D+00, -2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.804530 5 Li s 123 2.776104 7 Li s + 83 -1.177049 5 Li dxx 146 -1.166229 7 Li dzz + 26 -1.145920 1 Li dxz 86 -1.090665 5 Li dyy + 144 -1.080564 7 Li dyy 94 -0.986215 6 Li s + 82 -0.948106 5 Li dzz 98 -0.942213 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.441136D+00 + MO Center= -3.4D-02, -1.0D+00, -3.2D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.031670 5 Li s 123 -8.039115 7 Li s + 83 -2.962427 5 Li dxx 146 2.968042 7 Li dzz + 86 -2.783018 5 Li dyy 144 2.783854 7 Li dyy + 88 -2.739618 5 Li dzz 141 2.736614 7 Li dxx + 82 -1.732429 5 Li dzz 135 1.733569 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.483920D+00 + MO Center= -3.9D-01, -9.7D-01, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.547735 7 Li s 65 11.489068 5 Li s + 6 10.424190 1 Li s 94 9.875827 6 Li s + 88 -4.106594 5 Li dzz 141 -4.121309 7 Li dxx + 86 -3.857578 5 Li dyy 144 -3.874000 7 Li dyy + 146 -3.859354 7 Li dzz 83 -3.838144 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.509436D+00 + MO Center= -5.1D-01, -6.5D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.163789 5 Li s 123 -13.216690 7 Li s + 88 -4.547177 5 Li dzz 141 4.561327 7 Li dxx + 146 4.365842 7 Li dzz 83 -4.344044 5 Li dxx + 86 -4.247590 5 Li dyy 144 4.260711 7 Li dyy + 77 -2.328286 5 Li dxx 140 2.332912 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.533378D+00 + MO Center= 5.5D-01, -1.2D+00, 5.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.151815 6 Li s 65 -8.164411 5 Li s + 123 -8.041366 7 Li s 112 -6.799639 6 Li dxx + 117 -6.789640 6 Li dzz 115 -6.163598 6 Li dyy + 109 -3.568996 6 Li dyy 90 -3.355449 6 Li s + 106 -3.021739 6 Li dxx 111 -3.022200 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.605764D+00 + MO Center= -8.4D-01, -1.4D+00, -8.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.945287 1 Li s 24 -7.508917 1 Li dxx + 29 -7.516811 1 Li dzz 27 -6.698825 1 Li dyy + 65 -5.960883 5 Li s 123 -5.942936 7 Li s + 94 -5.382480 6 Li s 21 -3.792049 1 Li dyy + 2 -3.646225 1 Li s 18 -3.359819 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239801D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.015929 1 Li s 148 1.471302 8 H s + 41 1.401405 3 H s 102 -1.135945 6 Li s + 147 -1.132474 8 H s 40 -1.109212 3 H s + 131 -1.072476 7 Li s 42 -1.058040 3 H s + 73 -1.059561 5 Li s 149 -1.056165 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361355D+00 + MO Center= 5.7D-01, 3.8D+00, 5.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.714506 3 H s 148 -3.692995 8 H s + 102 3.614726 6 Li s 14 -2.194479 1 Li s + 42 -2.059977 3 H s 149 2.041361 8 H s + 150 -1.561344 8 H s 43 1.551143 3 H s + 40 -1.103199 3 H s 147 1.087562 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.380281D+00 + MO Center= 1.0D-01, -1.3D+00, 9.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.313792 2 H s 52 3.310928 4 H s + 31 -2.028489 2 H s 51 -2.026643 4 H s + 33 -1.409480 2 H s 53 -1.407240 4 H s + 30 1.168615 2 H s 50 1.167402 4 H s + 98 1.103245 6 Li s 102 -0.672439 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.405814D+00 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.557179 2 H s 52 -3.559510 4 H s + 31 -2.039783 2 H s 51 2.041696 4 H s + 30 1.169343 2 H s 50 -1.170396 4 H s + 33 -0.947276 2 H s 53 0.950760 4 H s + 97 -0.841482 6 Li pz 95 0.829852 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.229756D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.561080 3 H s 148 0.560810 8 H s + 44 0.520174 3 H px 46 0.520211 3 H pz + 151 -0.518655 8 H px 153 -0.518782 8 H pz + 47 -0.387486 3 H px 49 -0.387536 3 H pz + 154 0.386310 8 H px 156 0.386386 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.537170D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595001 8 H px 153 -0.594602 8 H pz + 44 0.586612 3 H px 46 -0.586374 3 H pz + 127 -0.321428 7 Li s 69 0.314878 5 Li s + 131 -0.290893 7 Li s 73 0.288137 5 Li s + 154 -0.288481 8 H px 156 0.288246 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560048D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.924120 6 Li s 45 -0.838319 3 H py + 152 -0.832933 8 H py 33 -0.628849 2 H s + 53 -0.629370 4 H s 94 0.437155 6 Li s + 48 0.417570 3 H py 155 0.415394 8 H py + 102 -0.368779 6 Li s 73 0.304972 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.718346D+00 + MO Center= 1.1D-01, -1.4D+00, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.853212 2 H s 35 -0.850130 2 H py + 52 -0.853579 4 H s 55 0.850565 4 H py + 38 0.553758 2 H py 58 -0.553923 4 H py + 97 -0.303423 6 Li pz 95 0.298006 6 Li px + 68 0.282120 5 Li pz 124 -0.280751 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.744030D+00 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.860563 2 H py 55 -0.857848 4 H py + 32 0.806528 2 H s 52 0.800479 4 H s + 38 0.577255 2 H py 58 0.575309 4 H py + 33 0.417747 2 H s 53 0.417784 4 H s + 94 -0.412008 6 Li s 95 0.407909 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.824806D+00 + MO Center= 8.7D-02, -1.3D+00, 4.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.498574 1 Li s 54 -0.858175 4 H px + 36 -0.841451 2 H pz 14 -0.683328 1 Li s + 57 0.647899 4 H px 39 0.635317 2 H pz + 52 -0.638422 4 H s 32 -0.621417 2 H s + 10 -0.615091 1 Li s 7 0.561637 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.837556D+00 + MO Center= 9.1D-02, -1.3D+00, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.010484 2 H s 52 -1.002838 4 H s + 36 0.903653 2 H pz 54 -0.891644 4 H px + 9 -0.836540 1 Li pz 7 0.814839 1 Li px + 39 -0.693254 2 H pz 57 0.683915 4 H px + 13 0.423732 1 Li pz 11 -0.412921 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.838905D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644246 3 H px 46 -0.643178 3 H pz + 151 -0.636358 8 H px 153 0.635355 8 H pz + 47 -0.467961 3 H px 49 0.467171 3 H pz + 154 0.463176 8 H px 156 -0.462458 8 H pz + 131 0.129359 7 Li s 73 -0.125013 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843536D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.901597 8 H py 45 0.895451 3 H py + 155 0.660163 8 H py 48 -0.655830 3 H py + 98 0.528019 6 Li s 6 -0.355704 1 Li s + 10 -0.291273 1 Li s 14 0.239555 1 Li s + 102 -0.193727 6 Li s 33 -0.148093 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.977261D+00 + MO Center= 2.0D-01, -1.4D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.418664 6 Li s 65 -0.975568 5 Li s + 123 -0.941445 7 Li s 56 0.841438 4 H pz + 34 0.810869 2 H px 59 -0.752460 4 H pz + 37 -0.724984 2 H px 115 -0.685280 6 Li dyy + 14 0.585073 1 Li s 112 -0.505943 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.982105D+00 + MO Center= 5.4D-02, -1.4D+00, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.189881 7 Li s 65 1.156555 5 Li s + 34 0.908685 2 H px 56 -0.881832 4 H pz + 37 -0.816972 2 H px 59 0.792547 4 H pz + 73 -0.402105 5 Li s 131 0.398867 7 Li s + 144 0.308517 7 Li dyy 86 -0.299820 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305369D+00 + MO Center= -2.4D-01, -9.3D-01, -2.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.839377 5 Li s 123 2.838838 7 Li s + 94 2.773138 6 Li s 6 -1.706526 1 Li s + 60 -0.880041 5 Li s 118 -0.880262 7 Li s + 89 -0.857370 6 Li s 83 -0.716623 5 Li dxx + 86 -0.716318 5 Li dyy 144 -0.717030 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337955D+00 + MO Center= -6.8D-01, -5.3D-01, -6.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.350949 5 Li s 123 -3.348120 7 Li s + 73 1.191498 5 Li s 131 -1.189650 7 Li s + 60 -1.138784 5 Li s 118 1.137348 7 Li s + 61 0.890687 5 Li s 119 -0.889309 7 Li s + 86 -0.868166 5 Li dyy 144 0.867842 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384681D+00 + MO Center= -2.8D-01, -1.1D+00, -2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.466895 1 Li s 65 1.775948 5 Li s + 123 1.778422 7 Li s 94 -1.744457 6 Li s + 102 -1.049013 6 Li s 14 1.021470 1 Li s + 1 -0.886413 1 Li s 89 0.864664 6 Li s + 90 -0.788168 6 Li s 60 -0.719595 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.416018D+00 + MO Center= -1.5D-01, -1.5D+00, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.585923 1 Li s 94 2.613092 6 Li s + 1 -1.204963 1 Li s 14 1.118343 1 Li s + 89 -1.016274 6 Li s 2 0.941047 1 Li s + 27 -0.932790 1 Li dyy 24 -0.924865 1 Li dxx + 29 -0.924115 1 Li dzz 90 0.849648 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.031621D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.665048 3 H s 148 -1.665310 8 H s + 102 -1.190129 6 Li s 47 0.943936 3 H px + 49 0.944076 3 H pz 154 0.944154 8 H px + 156 0.944290 8 H pz 44 -0.827020 3 H px + 46 -0.827138 3 H pz 151 -0.827430 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782205D+00 - MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781888D+00 + MO Center= -2.8D+00, -5.1D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586869 5 Li s 61 0.437490 5 Li s + 118 0.586867 7 Li s 119 0.437449 7 Li s + 123 0.074909 7 Li s 131 -0.045924 7 Li s + 73 0.035652 5 Li s 141 -0.034298 7 Li dxx + 146 -0.033512 7 Li dzz 144 -0.032068 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782034D+00 - MO Center= -2.9D+00, -5.5D-01, 1.4D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781776D+00 + MO Center= 1.4D+00, -4.9D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586858 7 Li s 119 0.437516 7 Li s + 60 0.586865 5 Li s 61 0.437450 5 Li s + 65 0.074813 5 Li s 73 -0.046199 5 Li s + 131 0.036063 7 Li s 88 -0.034350 5 Li dzz + 83 -0.033432 5 Li dxx 86 -0.032080 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773402D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771679D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587259 6 Li s 90 0.435310 6 Li s + 89 0.587253 6 Li s 90 0.435400 6 Li s + 94 0.083515 6 Li s 112 -0.040670 6 Li dxx + 117 -0.040616 6 Li dzz 115 -0.035589 6 Li dyy + 102 -0.030756 6 Li s 73 0.025246 5 Li s + 131 0.025213 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.748719D+00 - MO Center= -9.9D-01, -1.7D+00, -9.9D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750434D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587253 1 Li s 2 0.433544 1 Li s + 1 0.587211 1 Li s 2 0.433606 1 Li s + 6 0.097595 1 Li s 14 -0.062568 1 Li s + 24 -0.046533 1 Li dxx 29 -0.046615 1 Li dzz + 27 -0.041088 1 Li dyy 10 0.038799 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.497100D-01 - MO Center= 6.0D-01, 3.8D+00, 6.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.502416D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246940 3 H s 148 0.246590 8 H s - 42 0.191020 3 H s 149 0.188101 8 H s - 40 0.181807 3 H s 147 0.181663 8 H s + 41 0.246769 3 H s 148 0.246330 8 H s + 42 0.189001 3 H s 149 0.188960 8 H s + 40 0.182266 3 H s 147 0.182219 8 H s + 14 -0.083442 1 Li s 98 0.033788 6 Li s + 10 -0.032520 1 Li s 33 -0.032098 2 H s - Vector 6 Occ=1.000000D+00 E=-2.884570D-01 - MO Center= 3.2D-02, -1.3D+00, 9.2D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.877524D-01 + MO Center= 6.6D-02, -1.3D+00, 6.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.299333 2 H s 52 0.290588 4 H s - 94 0.188373 6 Li s 6 0.180455 1 Li s - 31 0.171418 2 H s 51 0.165940 4 H s + 32 0.296100 2 H s 52 0.294581 4 H s + 94 0.183882 6 Li s 6 0.179603 1 Li s + 31 0.168693 2 H s 51 0.167895 4 H s + 30 0.115355 2 H s 50 0.114837 4 H s + 98 0.113960 6 Li s 65 0.111585 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.610750D-01 - MO Center= 8.9D-02, -1.3D+00, 2.5D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.598119D-01 + MO Center= 7.6D-02, -1.3D+00, 5.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.332442 4 H s 32 0.323200 2 H s - 51 -0.190997 4 H s 31 0.186612 2 H s - 65 -0.155041 5 Li s 123 0.152897 7 Li s + 32 0.327320 2 H s 52 -0.328372 4 H s + 31 0.188200 2 H s 51 -0.188867 4 H s + 65 -0.156199 5 Li s 123 0.155520 7 Li s + 30 0.124490 2 H s 50 -0.124958 4 H s + 61 0.059834 5 Li s 119 -0.059510 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.595123D-01 - MO Center= -1.4D+00, -2.1D-01, -7.9D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.594588D-01 + MO Center= -1.1D+00, -1.4D-01, -9.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.443800 7 Li s 127 0.442042 7 Li s - 65 0.398956 5 Li s 69 0.395219 5 Li s - 102 -0.284757 6 Li s 14 0.246673 1 Li s - 98 -0.198695 6 Li s 124 -0.189961 7 Li px - 68 -0.169814 5 Li pz 33 -0.163918 2 H s + 123 0.426549 7 Li s 65 0.421441 5 Li s + 127 0.422385 7 Li s 69 0.418212 5 Li s + 102 -0.268473 6 Li s 14 0.228342 1 Li s + 98 -0.183679 6 Li s 124 -0.175627 7 Li px + 68 -0.173757 5 Li pz 33 -0.154679 2 H s - Vector 9 Occ=0.000000D+00 E=-1.558021D-01 - MO Center= -7.2D-01, -1.4D-01, -1.3D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.557792D-01 + MO Center= -9.0D-01, -7.3D-02, -9.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.544401 5 Li s 131 -0.542353 7 Li s - 65 0.443920 5 Li s 69 0.419191 5 Li s - 123 -0.400299 7 Li s 127 -0.381899 7 Li s - 53 -0.220976 4 H s 68 -0.212952 5 Li pz - 33 0.206378 2 H s 124 0.193267 7 Li px + 73 0.544679 5 Li s 131 -0.545333 7 Li s + 65 0.426028 5 Li s 123 -0.421748 7 Li s + 69 0.402341 5 Li s 127 -0.397929 7 Li s + 53 -0.209681 4 H s 33 0.207854 2 H s + 68 -0.200600 5 Li pz 124 0.198010 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.455998D-01 - MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.450953D-01 + MO Center= 1.8D+00, -1.5D+00, 1.8D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.695309 6 Li s 102 0.374143 6 Li s - 94 0.317018 6 Li s 6 -0.174330 1 Li s - 33 -0.160011 2 H s 10 -0.154774 1 Li s - 53 -0.154905 4 H s + 98 0.716969 6 Li s 102 0.395769 6 Li s + 94 0.293826 6 Li s 10 -0.174461 1 Li s + 14 -0.174238 1 Li s 6 -0.170060 1 Li s + 33 -0.158956 2 H s 53 -0.158429 4 H s + 95 0.150962 6 Li px 97 0.148779 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.284844D-01 - MO Center= -7.1D-01, -2.4D+00, -6.9D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.284240D-01 + MO Center= -7.4D-01, -2.3D+00, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.200722 1 Li s 10 0.699718 1 Li s - 102 -0.442989 6 Li s 131 -0.336991 7 Li s - 73 -0.334816 5 Li s 33 -0.296933 2 H s - 53 -0.295392 4 H s 6 0.194751 1 Li s - 98 0.191693 6 Li s 100 -0.153066 6 Li py + 14 1.204792 1 Li s 10 0.676124 1 Li s + 102 -0.395983 6 Li s 73 -0.361134 5 Li s + 131 -0.358997 7 Li s 33 -0.304105 2 H s + 53 -0.304864 4 H s 98 0.223375 6 Li s + 6 0.199590 1 Li s 100 -0.152937 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.166133D-01 - MO Center= -6.3D-01, -7.0D-01, -5.5D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.167351D-01 + MO Center= -5.2D-01, -7.1D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.249851 7 Li pz 70 0.241022 5 Li px - 100 -0.206132 6 Li py 10 -0.190913 1 Li s - 99 -0.162548 6 Li px 129 -0.162774 7 Li py - 101 -0.159711 6 Li pz 6 -0.158332 1 Li s - 71 -0.154659 5 Li py + 70 0.233409 5 Li px 130 0.233429 7 Li pz + 100 -0.208895 6 Li py 129 -0.173294 7 Li py + 71 -0.172175 5 Li py 6 -0.164149 1 Li s + 99 -0.157387 6 Li px 101 -0.155513 6 Li pz + 126 0.141704 7 Li pz 66 0.140268 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.075434D-01 - MO Center= -1.3D-01, -5.6D-01, -1.2D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.075935D-01 + MO Center= -1.0D-01, -5.6D-01, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.697956 5 Li s 131 -1.696015 7 Li s - 17 0.647610 1 Li pz 15 -0.641531 1 Li px - 33 0.615242 2 H s 53 -0.605946 4 H s - 101 -0.345586 6 Li pz 99 0.339146 6 Li px - 128 -0.280577 7 Li px 72 0.266678 5 Li pz + 73 1.482366 5 Li s 131 -1.485411 7 Li s + 33 0.607665 2 H s 53 -0.607943 4 H s + 17 0.557014 1 Li pz 15 -0.547935 1 Li px + 101 -0.336985 6 Li pz 99 0.330429 6 Li px + 128 -0.275137 7 Li px 72 0.271683 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.007968D-01 + Vector 14 Occ=0.000000D+00 E=-1.006983D-01 MO Center= -2.7D-01, -1.3D+00, -2.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.435605 7 Li py 71 0.426401 5 Li py - 53 0.307069 4 H s 101 0.303203 6 Li pz - 33 -0.299362 2 H s 99 -0.294377 6 Li px - 70 -0.225428 5 Li px 130 0.224633 7 Li pz + 71 0.447882 5 Li py 129 -0.449370 7 Li py + 33 -0.307062 2 H s 53 0.308096 4 H s + 101 0.294900 6 Li pz 99 -0.292287 6 Li px + 70 -0.210352 5 Li px 130 0.209413 7 Li pz + 73 -0.208047 5 Li s 131 0.203810 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.570892D-02 - MO Center= 6.5D-01, -5.4D-01, 5.9D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.565417D-02 + MO Center= 6.2D-01, -5.3D-01, 6.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.244117 6 Li s 14 -1.644413 1 Li s - 43 -0.825349 3 H s 100 0.782700 6 Li py - 150 0.719322 8 H s 103 -0.356091 6 Li px - 105 -0.352641 6 Li pz 98 -0.304320 6 Li s - 104 0.304735 6 Li py 15 -0.298457 1 Li px + 102 2.267510 6 Li s 14 -1.733973 1 Li s + 43 -0.808011 3 H s 100 0.763661 6 Li py + 150 0.716123 8 H s 103 -0.367335 6 Li px + 105 -0.359226 6 Li pz 104 0.337606 6 Li py + 15 -0.295711 1 Li px 12 -0.291477 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.828802D-02 - MO Center= -1.2D-01, -4.8D-01, -1.6D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.761097D-02 + MO Center= -1.0D-01, -5.5D-01, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.803135 6 Li s 14 -1.474166 1 Li s - 53 -0.746513 4 H s 33 -0.725862 2 H s - 12 -0.540193 1 Li py 69 0.496055 5 Li s - 72 0.497428 5 Li pz 128 0.496764 7 Li px - 127 0.483162 7 Li s 103 -0.421156 6 Li px + 102 1.568249 6 Li s 14 -1.136050 1 Li s + 33 -0.748493 2 H s 53 -0.751038 4 H s + 12 -0.509576 1 Li py 72 0.492482 5 Li pz + 128 0.491075 7 Li px 69 0.451192 5 Li s + 127 0.445678 7 Li s 103 -0.388175 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.506924D-02 - MO Center= 4.8D-01, -1.1D+00, 4.5D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.483538D-02 + MO Center= 4.8D-01, -1.1D+00, 4.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.147141 2 H s 53 -1.152745 4 H s - 131 -1.000113 7 Li s 73 0.993859 5 Li s - 99 0.856626 6 Li px 101 -0.857197 6 Li pz - 130 0.478393 7 Li pz 70 -0.463494 5 Li px - 134 0.359888 7 Li pz 74 -0.347463 5 Li px + 73 1.358472 5 Li s 131 -1.351758 7 Li s + 33 1.184470 2 H s 53 -1.187836 4 H s + 101 -0.861362 6 Li pz 99 0.848604 6 Li px + 130 0.481421 7 Li pz 70 -0.477528 5 Li px + 134 0.393124 7 Li pz 74 -0.387487 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.383013D-02 - MO Center= 3.4D-01, -6.7D-01, 3.3D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.363058D-02 + MO Center= 2.6D-01, -7.3D-01, 2.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.596961 6 Li s 131 -2.247973 7 Li s - 73 -2.143092 5 Li s 150 1.146353 8 H s - 43 -1.019547 3 H s 10 0.870825 1 Li s - 127 -0.858887 7 Li s 69 -0.827643 5 Li s - 104 0.696969 6 Li py 132 -0.618472 7 Li px + 102 3.505766 6 Li s 73 -2.112677 5 Li s + 131 -2.114519 7 Li s 150 1.150757 8 H s + 43 -1.018365 3 H s 69 -0.824614 5 Li s + 127 -0.827839 7 Li s 10 0.690239 1 Li s + 104 0.678578 6 Li py 98 0.598407 6 Li s - Vector 19 Occ=0.000000D+00 E=-6.863349D-02 - MO Center= 1.4D+00, 7.9D-01, 1.4D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.802638D-02 + MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.400717 1 Li s 102 -6.776774 6 Li s - 131 -1.903451 7 Li s 73 -1.758706 5 Li s - 103 0.956614 6 Li px 105 0.954880 6 Li pz - 150 -0.925557 8 H s 10 0.854250 1 Li s - 17 0.775784 1 Li pz 15 0.752838 1 Li px + 14 9.594321 1 Li s 102 -5.850197 6 Li s + 73 -2.427062 5 Li s 131 -2.430807 7 Li s + 10 0.942838 1 Li s 103 0.875666 6 Li px + 105 0.866621 6 Li pz 150 -0.829207 8 H s + 15 0.716917 1 Li px 98 0.712890 6 Li s - Vector 20 Occ=0.000000D+00 E=-6.524452D-02 - MO Center= -5.0D-01, 1.4D+00, -4.5D-01, r^2= 3.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.520137D-02 + MO Center= -3.1D-01, 1.2D+00, -3.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.770259 6 Li s 131 -5.341003 7 Li s - 73 -5.215043 5 Li s 14 2.417269 1 Li s - 98 1.623471 6 Li s 43 -1.611695 3 H s - 150 1.177334 8 H s 132 -1.064879 7 Li px - 76 -1.055484 5 Li pz 103 -1.036945 6 Li px + 102 8.731351 6 Li s 73 -4.930521 5 Li s + 131 -4.901859 7 Li s 43 -1.678913 3 H s + 98 1.548086 6 Li s 150 1.291329 8 H s + 103 -1.199626 6 Li px 105 -1.200207 6 Li pz + 76 -1.037373 5 Li pz 132 -1.012094 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.352819D-02 - MO Center= -5.4D-01, -3.2D+00, -5.2D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.352159D-02 + MO Center= -5.8D-01, -3.0D+00, -5.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.704969 1 Li s 102 -1.670474 6 Li s - 53 -1.281828 4 H s 33 -1.264597 2 H s - 15 1.153597 1 Li px 17 1.150521 1 Li pz - 10 -1.022478 1 Li s 73 -1.026030 5 Li s - 131 -1.026722 7 Li s 98 0.758711 6 Li s + 14 5.336313 1 Li s 102 -2.215907 6 Li s + 33 -1.341977 2 H s 53 -1.340528 4 H s + 15 1.213885 1 Li px 10 -1.206453 1 Li s + 17 1.191605 1 Li pz 131 -1.111380 7 Li s + 73 -1.079714 5 Li s 98 0.938977 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.023887D-02 - MO Center= 3.6D-01, 1.2D-01, 3.7D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-5.996770D-02 + MO Center= 4.5D-01, 7.7D-02, 4.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.932160 5 Li s 131 -2.926269 7 Li s - 103 -1.382529 6 Li px 105 1.343298 6 Li pz - 132 -1.242439 7 Li px 76 1.235974 5 Li pz - 99 -1.011658 6 Li px 101 1.007967 6 Li pz - 17 -0.893181 1 Li pz 15 0.867933 1 Li px + 131 -3.484273 7 Li s 73 3.352332 5 Li s + 103 -1.407808 6 Li px 105 1.394604 6 Li pz + 132 -1.326717 7 Li px 76 1.295882 5 Li pz + 101 1.047911 6 Li pz 99 -1.040669 6 Li px + 128 -0.769665 7 Li px 72 0.755495 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.349266D-02 - MO Center= -1.2D+00, -4.7D-01, -1.2D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.276911D-02 + MO Center= -1.1D+00, -3.9D-01, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.455007 1 Li s 131 -2.071822 7 Li s - 73 -2.014089 5 Li s 102 1.369191 6 Li s - 98 1.166183 6 Li s 74 0.982788 5 Li px - 134 0.986090 7 Li pz 10 0.943001 1 Li s - 17 -0.808882 1 Li pz 15 -0.760372 1 Li px + 14 4.167853 1 Li s 73 -2.224655 5 Li s + 131 -2.208137 7 Li s 10 1.259093 1 Li s + 98 1.010880 6 Li s 74 0.985594 5 Li px + 102 0.987773 6 Li s 134 0.989176 7 Li pz + 16 0.675650 1 Li py 76 -0.677303 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.171131D-02 - MO Center= 2.7D+00, -9.7D-01, 2.7D+00, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.173277D-02 + MO Center= 2.5D+00, -1.1D+00, 2.4D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.299098 1 Li s 102 -15.256431 6 Li s - 10 3.342647 1 Li s 103 3.265242 6 Li px - 105 3.251781 6 Li pz 98 -3.038755 6 Li s - 15 2.206652 1 Li px 17 2.111173 1 Li pz - 150 -1.513967 8 H s 43 1.492802 3 H s + 14 14.774251 1 Li s 102 -12.736113 6 Li s + 10 3.266627 1 Li s 98 -3.052753 6 Li s + 103 2.815657 6 Li px 105 2.768872 6 Li pz + 15 2.064991 1 Li px 17 2.026224 1 Li pz + 150 -1.518736 8 H s 43 1.435442 3 H s - Vector 25 Occ=0.000000D+00 E=-5.043836D-02 - MO Center= -1.8D+00, 4.7D-01, -1.7D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.006382D-02 + MO Center= -1.8D+00, 5.6D-01, -1.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.114115 7 Li s 132 -1.111888 7 Li px - 76 1.041891 5 Li pz 73 0.827934 5 Li s - 128 -0.769248 7 Li px 72 0.745776 5 Li pz - 127 -0.719563 7 Li s 69 0.681230 5 Li s - 105 0.619713 6 Li pz 103 -0.568107 6 Li px + 132 -0.936906 7 Li px 76 0.930938 5 Li pz + 69 0.805804 5 Li s 127 -0.806163 7 Li s + 72 0.799669 5 Li pz 128 -0.801289 7 Li px + 53 -0.620892 4 H s 33 0.605471 2 H s + 131 -0.551895 7 Li s 73 0.523245 5 Li s - Vector 26 Occ=0.000000D+00 E=-4.728033D-02 - MO Center= -2.3D+00, -1.9D+00, -2.1D+00, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.665818D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.590823 1 Li s 102 -8.290662 6 Li s - 10 3.076569 1 Li s 73 -2.865837 5 Li s - 131 -2.472920 7 Li s 15 2.045880 1 Li px - 17 1.774740 1 Li pz 16 1.693786 1 Li py - 74 1.050805 5 Li px 134 1.038060 7 Li pz + 14 11.461736 1 Li s 102 -7.191885 6 Li s + 10 3.015080 1 Li s 73 -2.199968 5 Li s + 131 -2.168075 7 Li s 15 1.797479 1 Li px + 17 1.754540 1 Li pz 16 1.265867 1 Li py + 11 0.961623 1 Li px 13 0.950360 1 Li pz - Vector 27 Occ=0.000000D+00 E=-4.583965D-02 - MO Center= -1.1D+00, -2.6D+00, -1.2D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.515310D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.529038 5 Li s 131 -4.541412 7 Li s - 17 3.157265 1 Li pz 15 -2.989580 1 Li px - 103 0.881897 6 Li px 105 -0.803073 6 Li pz - 134 0.615825 7 Li pz 74 -0.580828 5 Li px - 76 0.523854 5 Li pz 132 -0.510637 7 Li px + 17 -2.106034 1 Li pz 15 2.080619 1 Li px + 73 -2.063422 5 Li s 131 2.065929 7 Li s + 105 0.923079 6 Li pz 103 -0.892658 6 Li px + 133 0.440610 7 Li py 75 -0.437610 5 Li py + 69 0.332366 5 Li s 127 -0.328604 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.277045D-02 - MO Center= 7.6D-01, -1.5D+00, 6.0D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.186819D-02 + MO Center= 6.4D-01, -1.6D+00, 5.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.578753 1 Li pz 15 2.388744 1 Li px - 103 -1.631874 6 Li px 105 1.535033 6 Li pz - 133 -1.118445 7 Li py 75 1.109008 5 Li py - 76 0.967609 5 Li pz 132 -0.937703 7 Li px - 14 -0.510763 1 Li s 127 0.466034 7 Li s + 17 -2.512759 1 Li pz 15 2.426243 1 Li px + 103 -1.560718 6 Li px 105 1.517799 6 Li pz + 132 -1.063828 7 Li px 76 1.042246 5 Li pz + 133 -1.046904 7 Li py 75 1.031047 5 Li py + 73 -0.362487 5 Li s 127 0.362303 7 Li s - Vector 29 Occ=0.000000D+00 E=-3.921158D-02 - MO Center= 9.7D-02, -1.1D+00, 6.3D-02, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.806367D-02 + MO Center= 1.7D-01, -1.2D+00, 1.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.981208 1 Li s 73 -7.115896 5 Li s - 131 -6.672211 7 Li s 102 -5.791962 6 Li s - 16 4.095883 1 Li py 15 1.588158 1 Li px - 104 1.595838 6 Li py 133 -1.393674 7 Li py - 17 1.382941 1 Li pz 75 -1.345039 5 Li py + 14 21.095718 1 Li s 73 -8.793386 5 Li s + 131 -8.825846 7 Li s 16 4.166478 1 Li py + 102 -2.999963 6 Li s 104 1.731536 6 Li py + 17 1.660109 1 Li pz 15 1.621296 1 Li px + 76 -1.562238 5 Li pz 132 -1.522474 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.842515D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.722665D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.327487 1 Li s 73 -9.847153 5 Li s - 131 -9.500713 7 Li s 102 7.440608 6 Li s - 16 3.941404 1 Li py 76 -2.433577 5 Li pz - 132 -2.390806 7 Li px 103 -1.241753 6 Li px - 105 -1.189909 6 Li pz 98 1.003369 6 Li s + 14 12.568741 1 Li s 73 -10.462838 5 Li s + 131 -10.362512 7 Li s 102 8.644616 6 Li s + 16 3.802738 1 Li py 76 -2.485735 5 Li pz + 132 -2.460772 7 Li px 103 -1.416384 6 Li px + 105 -1.399246 6 Li pz 98 1.318257 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.209773D-02 - MO Center= 1.1D-01, -1.3D+00, -4.2D-02, r^2= 8.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.057461D-02 + MO Center= 5.2D-02, -1.3D+00, 5.3D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.050873 1 Li s 131 -16.275098 7 Li s - 73 -15.296613 5 Li s 132 -4.592620 7 Li px - 76 -4.548574 5 Li pz 17 4.452171 1 Li pz - 15 4.080797 1 Li px 102 -4.065412 6 Li s - 104 2.840057 6 Li py 10 2.563143 1 Li s + 14 33.681857 1 Li s 73 -16.302214 5 Li s + 131 -15.981163 7 Li s 76 -4.601382 5 Li pz + 132 -4.549492 7 Li px 15 4.211360 1 Li px + 17 4.016687 1 Li pz 104 2.723282 6 Li py + 10 2.584100 1 Li s 98 -1.809456 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.136890D-02 - MO Center= -2.2D-01, -2.4D+00, -2.4D-01, r^2= 7.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.910038D-02 + MO Center= -4.4D-01, -2.4D+00, -4.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.608784 5 Li s 131 -45.811434 7 Li s - 17 18.488210 1 Li pz 15 -18.305557 1 Li px - 134 6.196535 7 Li pz 74 -6.007448 5 Li px - 75 -5.588692 5 Li py 133 5.531956 7 Li py - 76 5.489312 5 Li pz 132 -5.392652 7 Li px + 73 47.077624 5 Li s 131 -47.244733 7 Li s + 17 19.056975 1 Li pz 15 -18.777128 1 Li px + 134 6.915117 7 Li pz 74 -6.800457 5 Li px + 75 -5.497977 5 Li py 133 5.467447 7 Li py + 76 5.123800 5 Li pz 132 -5.091434 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.718564D-02 - MO Center= -1.4D+00, -7.1D-01, 1.1D+00, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.670868D-02 + MO Center= -1.0D+00, -1.1D+00, -9.9D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.440988 1 Li s 131 -15.117953 7 Li s - 73 -6.477301 5 Li s 134 5.695653 7 Li pz - 17 4.934831 1 Li pz 102 -4.449949 6 Li s - 103 4.384967 6 Li px 15 -3.236425 1 Li px - 105 -2.998124 6 Li pz 16 2.483849 1 Li py + 14 52.467132 1 Li s 73 -24.021794 5 Li s + 131 -24.018456 7 Li s 134 5.536721 7 Li pz + 74 5.482864 5 Li px 16 4.794428 1 Li py + 102 -3.503630 6 Li s 76 -3.097640 5 Li pz + 132 -3.023679 7 Li px 75 2.104671 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.714749D-02 - MO Center= 5.6D-01, -1.0D+00, -2.0D+00, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.568808D-02 + MO Center= 3.5D-01, -7.3D-01, 3.6D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.286724 1 Li s 73 -23.621390 5 Li s - 131 -19.248579 7 Li s 102 -8.636396 6 Li s - 74 6.494730 5 Li px 16 4.964308 1 Li py - 15 3.706455 1 Li px 134 3.320421 7 Li pz - 105 3.287913 6 Li pz 132 -3.220400 7 Li px + 73 5.909657 5 Li s 131 -5.872015 7 Li s + 17 4.710795 1 Li pz 15 -4.682879 1 Li px + 105 -4.054404 6 Li pz 103 3.947034 6 Li px + 74 -3.776429 5 Li px 134 3.778497 7 Li pz + 69 1.055897 5 Li s 101 1.025878 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.472248D-02 - MO Center= 5.0D-01, -7.2D-01, 4.4D-01, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.350944D-02 + MO Center= 1.2D-01, -5.6D-01, 1.4D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 48.002088 6 Li s 14 -37.844753 1 Li s - 103 -8.476837 6 Li px 105 -8.435632 6 Li pz - 17 -7.542943 1 Li pz 15 -7.219271 1 Li px - 73 -5.661084 5 Li s 131 -4.495279 7 Li s - 10 -2.628731 1 Li s 150 -1.896500 8 H s + 102 -37.863766 6 Li s 14 36.569447 1 Li s + 103 6.920768 6 Li px 105 6.731287 6 Li pz + 15 6.368831 1 Li px 17 6.380294 1 Li pz + 10 4.250801 1 Li s 69 -2.502582 5 Li s + 127 -2.503588 7 Li s 12 1.642973 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.298826D-02 - MO Center= -1.1D+00, 3.4D-02, -1.8D+00, r^2= 8.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.241039D-02 + MO Center= -1.5D+00, 7.9D-02, -1.6D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.668067 7 Li s 73 -16.550641 5 Li s - 102 -5.973172 6 Li s 132 5.454212 7 Li px - 76 -4.722604 5 Li pz 15 4.038090 1 Li px - 103 3.393197 6 Li px 17 -2.913773 1 Li pz - 33 2.762344 2 H s 134 -2.433403 7 Li pz + 73 17.477466 5 Li s 131 -17.422775 7 Li s + 76 5.099265 5 Li pz 132 -5.067754 7 Li px + 103 -2.914128 6 Li px 105 2.804857 6 Li pz + 33 -2.650672 2 H s 53 2.620344 4 H s + 15 -2.566297 1 Li px 17 2.493099 1 Li pz - Vector 37 Occ=0.000000D+00 E=-2.266757D-02 - MO Center= -7.9D-01, -6.6D-01, 2.7D-01, r^2= 5.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.203971D-02 + MO Center= 6.6D-01, -9.6D-01, 7.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.249655 6 Li s 73 -13.085867 5 Li s - 10 7.368271 1 Li s 105 -4.100956 6 Li pz - 127 -3.397408 7 Li s 14 -3.171415 1 Li s - 69 -3.139862 5 Li s 131 -3.088014 7 Li s - 17 -2.977130 1 Li pz 103 -2.924911 6 Li px + 102 30.428497 6 Li s 14 -20.605584 1 Li s + 10 6.910884 1 Li s 105 -5.724085 6 Li pz + 103 -5.641787 6 Li px 73 -5.575806 5 Li s + 131 -4.312586 7 Li s 17 -4.086196 1 Li pz + 15 -3.865180 1 Li px 69 -3.149009 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.049222D-02 - MO Center= 2.7D-01, -7.4D-01, 2.5D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.855328D-02 + MO Center= -3.7D-01, -9.7D-01, -4.1D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.997718 1 Li s 102 -13.729315 6 Li s - 131 -8.416448 7 Li s 98 -8.193329 6 Li s - 73 -7.747605 5 Li s 10 4.567326 1 Li s - 16 3.796747 1 Li py 53 3.420148 4 H s - 33 3.334302 2 H s 17 3.230153 1 Li pz + 14 33.969809 1 Li s 102 -14.494331 6 Li s + 131 -9.422697 7 Li s 73 -8.887769 5 Li s + 98 -7.513561 6 Li s 17 4.227505 1 Li pz + 15 4.125540 1 Li px 33 3.890067 2 H s + 53 3.903069 4 H s 16 3.726730 1 Li py - Vector 39 Occ=0.000000D+00 E=-1.566254D-02 - MO Center= -5.8D-01, 5.9D-01, -4.0D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.475126D-02 + MO Center= -6.7D-01, 6.6D-01, -2.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.508150 5 Li s 131 -21.019858 7 Li s - 15 -11.129237 1 Li px 17 10.674616 1 Li pz - 127 5.973389 7 Li s 69 -5.694160 5 Li s - 11 4.736777 1 Li px 74 -4.354642 5 Li px - 13 -3.885182 1 Li pz 134 3.899608 7 Li pz + 73 24.056452 5 Li s 131 -17.853438 7 Li s + 15 -9.511155 1 Li px 17 9.408826 1 Li pz + 102 -8.255613 6 Li s 127 5.750639 7 Li s + 69 -5.234170 5 Li s 11 5.029495 1 Li px + 74 -4.035256 5 Li px 134 3.973467 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.547164D-02 - MO Center= -2.0D+00, -4.6D-01, -2.1D+00, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.465095D-02 + MO Center= -8.2D-01, 7.7D-02, -1.2D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.178358 1 Li s 131 -18.055803 7 Li s - 102 10.853220 6 Li s 73 -10.581299 5 Li s - 10 -6.886795 1 Li s 132 -3.692642 7 Li px - 17 3.633194 1 Li pz 13 -3.256468 1 Li pz - 76 -3.032657 5 Li pz 16 2.985231 1 Li py + 102 17.603512 6 Li s 131 -16.302409 7 Li s + 10 -6.939863 1 Li s 17 4.709465 1 Li pz + 14 -4.458088 1 Li s 98 4.454331 6 Li s + 13 -4.406285 1 Li pz 15 -4.274948 1 Li px + 73 3.435508 5 Li s 69 -3.213479 5 Li s - Vector 41 Occ=0.000000D+00 E=-1.243101D-02 - MO Center= 5.8D-01, 1.3D+00, 5.8D-01, r^2= 5.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.179723D-02 + MO Center= 8.5D-02, 1.4D+00, 9.9D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.165325 1 Li s 73 -14.459742 5 Li s - 131 -14.137194 7 Li s 102 -6.777650 6 Li s - 16 5.806651 1 Li py 98 -5.206056 6 Li s - 10 4.282131 1 Li s 74 3.855416 5 Li px - 134 3.836893 7 Li pz 76 -2.031728 5 Li pz + 14 37.170390 1 Li s 73 -19.928806 5 Li s + 131 -19.833719 7 Li s 16 6.185662 1 Li py + 134 4.542069 7 Li pz 74 4.507168 5 Li px + 76 -3.371775 5 Li pz 98 -3.308312 6 Li s + 132 -3.302207 7 Li px 102 2.430749 6 Li s - Vector 42 Occ=0.000000D+00 E= 5.396774D-04 - MO Center= -2.4D-01, -1.8D+00, -1.1D-01, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.743620D-04 + MO Center= 1.7D-01, -1.6D+00, 1.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.249400 1 Li s 73 -9.068741 5 Li s - 102 8.628709 6 Li s 131 -8.481681 7 Li s - 98 -2.517912 6 Li s 69 -1.988689 5 Li s - 127 -1.956965 7 Li s 76 -1.900886 5 Li pz - 132 -1.843277 7 Li px 33 1.744748 2 H s + 102 14.633221 6 Li s 14 -5.019963 1 Li s + 69 -4.746423 5 Li s 98 -4.728667 6 Li s + 127 -4.733465 7 Li s 10 3.830787 1 Li s + 73 -3.500724 5 Li s 131 -3.288297 7 Li s + 33 3.049548 2 H s 53 3.021621 4 H s - Vector 43 Occ=0.000000D+00 E= 1.442188D-03 - MO Center= 3.9D-01, 2.1D-01, 4.6D-01, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 1.808759D-03 + MO Center= -2.3D-01, 8.3D-02, -2.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.181839 6 Li s 14 -14.599077 1 Li s - 127 -4.758925 7 Li s 69 -4.639001 5 Li s - 98 -3.876971 6 Li s 10 3.526896 1 Li s - 103 -3.345997 6 Li px 105 -3.326423 6 Li pz - 33 2.644178 2 H s 53 2.504300 4 H s + 14 15.316461 1 Li s 73 -7.274789 5 Li s + 131 -7.200421 7 Li s 76 -1.382353 5 Li pz + 102 -1.371267 6 Li s 132 -1.359931 7 Li px + 134 1.362357 7 Li pz 74 1.348720 5 Li px + 69 1.056014 5 Li s 127 1.056333 7 Li s - Vector 44 Occ=0.000000D+00 E= 5.161333D-03 - MO Center= -3.1D-01, -2.5D+00, -2.9D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 5.662646D-03 + MO Center= -3.6D-01, -2.5D+00, -3.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.464024 5 Li s 131 -24.341527 7 Li s - 15 -11.784638 1 Li px 17 11.758729 1 Li pz - 74 -3.131391 5 Li px 134 3.147019 7 Li pz - 33 -3.084076 2 H s 53 3.045521 4 H s - 75 -3.026199 5 Li py 133 2.867874 7 Li py + 73 26.075513 5 Li s 131 -26.126146 7 Li s + 17 12.390108 1 Li pz 15 -12.162702 1 Li px + 33 -3.879423 2 H s 53 3.891414 4 H s + 134 3.631543 7 Li pz 74 -3.577108 5 Li px + 75 -3.119362 5 Li py 133 3.101195 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.942255D-03 - MO Center= -7.7D-01, -3.6D-01, -8.9D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.839960D-03 + MO Center= -1.1D+00, -2.0D+00, -1.1D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.015269 1 Li s 102 -9.671859 6 Li s - 131 -6.434779 7 Li s 73 -4.431690 5 Li s - 17 3.440835 1 Li pz 15 2.377211 1 Li px - 10 -2.020924 1 Li s 132 -1.859702 7 Li px - 76 -1.757120 5 Li pz 72 1.553736 5 Li pz + 73 9.208289 5 Li s 131 -9.178560 7 Li s + 33 -2.981115 2 H s 53 2.957943 4 H s + 17 2.127172 1 Li pz 15 -2.046180 1 Li px + 75 -1.615991 5 Li py 133 1.609370 7 Li py + 105 1.561299 6 Li pz 103 -1.476791 6 Li px - Vector 46 Occ=0.000000D+00 E= 8.159454D-03 - MO Center= -9.5D-01, -1.8D+00, -1.1D+00, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 8.203080D-03 + MO Center= -7.1D-01, -3.6D-01, -6.8D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.105956 7 Li s 73 13.604754 5 Li s - 15 -4.396291 1 Li px 17 4.394118 1 Li pz - 53 3.221409 4 H s 33 -3.163755 2 H s - 75 -2.225850 5 Li py 133 2.227921 7 Li py - 132 -1.773482 7 Li px 76 1.691163 5 Li pz + 14 21.371670 1 Li s 102 -10.585039 6 Li s + 73 -5.376438 5 Li s 131 -5.054182 7 Li s + 15 3.205282 1 Li px 17 3.028391 1 Li pz + 10 -2.479685 1 Li s 103 1.750564 6 Li px + 76 -1.739864 5 Li pz 105 1.706483 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.694970D-02 - MO Center= -6.8D-01, -3.4D-01, -6.9D-01, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 1.599691D-02 + MO Center= -6.2D-01, -2.8D-01, -6.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.808722 7 Li s 73 21.110867 5 Li s - 15 -6.500666 1 Li px 17 6.371218 1 Li pz - 33 -4.213243 2 H s 53 4.166474 4 H s - 132 -3.551142 7 Li px 76 3.401758 5 Li pz - 134 3.207941 7 Li pz 74 -3.102658 5 Li px + 73 17.853783 5 Li s 131 -17.810476 7 Li s + 17 5.052348 1 Li pz 15 -4.988340 1 Li px + 33 -4.026208 2 H s 53 4.008086 4 H s + 76 2.913866 5 Li pz 132 -2.878512 7 Li px + 134 2.833731 7 Li pz 74 -2.796095 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.738415D-02 - MO Center= 5.7D-01, -1.7D+00, 5.6D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.812056D-02 + MO Center= 5.6D-01, -1.7D+00, 5.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.940881 6 Li s 73 -17.573182 5 Li s - 131 -16.229309 7 Li s 14 11.516439 1 Li s - 98 -8.295413 6 Li s 76 -4.121778 5 Li pz - 132 -3.903056 7 Li px 103 -3.475986 6 Li px - 105 -3.464660 6 Li pz 16 3.212845 1 Li py + 102 23.424077 6 Li s 131 -17.717562 7 Li s + 73 -17.546985 5 Li s 14 12.463948 1 Li s + 98 -8.254654 6 Li s 76 -4.172992 5 Li pz + 132 -4.177102 7 Li px 103 -3.510736 6 Li px + 105 -3.432382 6 Li pz 16 3.188931 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.343243D-02 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.376912D-02 + MO Center= -9.8D-01, -1.1D+00, -9.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.202017 1 Li s 102 -25.107558 6 Li s - 15 5.167163 1 Li px 17 5.019265 1 Li pz - 103 4.246796 6 Li px 105 4.245393 6 Li pz - 10 -3.883887 1 Li s 98 3.399890 6 Li s - 16 2.883335 1 Li py 73 -2.045688 5 Li s + 14 28.821312 1 Li s 102 -23.015153 6 Li s + 15 5.035349 1 Li px 17 4.994449 1 Li pz + 103 4.091961 6 Li px 105 4.021976 6 Li pz + 10 -3.998834 1 Li s 98 3.700503 6 Li s + 16 2.428060 1 Li py 131 -2.437619 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.778305D-02 - MO Center= -6.0D-01, -6.7D-01, -7.0D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.853713D-02 + MO Center= -6.9D-01, -5.9D-01, -6.4D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.313975 5 Li s 131 -7.192913 7 Li s - 17 4.386047 1 Li pz 15 -4.217525 1 Li px - 33 3.358964 2 H s 53 -3.151594 4 H s - 74 -2.340286 5 Li px 134 2.335428 7 Li pz - 72 1.699711 5 Li pz 103 1.680931 6 Li px + 131 -12.393380 7 Li s 73 12.239701 5 Li s + 17 6.217701 1 Li pz 15 -6.097098 1 Li px + 33 3.269894 2 H s 53 -3.227200 4 H s + 134 3.168498 7 Li pz 74 -3.118494 5 Li px + 128 -1.675309 7 Li px 72 1.617646 5 Li pz - Vector 51 Occ=0.000000D+00 E= 2.949353D-02 - MO Center= -1.3D-01, -1.3D+00, -1.3D-02, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.041577D-02 + MO Center= -8.0D-02, -1.2D+00, -2.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.813910 7 Li s 73 30.921696 5 Li s - 17 10.921339 1 Li pz 15 -10.394331 1 Li px - 132 -4.773804 7 Li px 33 4.718063 2 H s - 76 4.702650 5 Li pz 69 -4.352229 5 Li s - 53 -4.198697 4 H s 127 4.192066 7 Li s + 131 -35.126897 7 Li s 73 34.036164 5 Li s + 17 11.780332 1 Li pz 15 -11.421114 1 Li px + 132 -4.981904 7 Li px 76 4.925339 5 Li pz + 69 -4.753035 5 Li s 127 4.382102 7 Li s + 134 4.337856 7 Li pz 74 -4.024037 5 Li px - Vector 52 Occ=0.000000D+00 E= 3.087391D-02 - MO Center= 1.4D-01, -5.7D-01, 1.2D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 3.083260D-02 + MO Center= 2.9D-02, -4.8D-01, -5.8D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.750046 1 Li s 131 -6.721614 7 Li s - 98 6.334860 6 Li s 73 -5.345356 5 Li s - 102 -3.061375 6 Li s 69 -2.713090 5 Li s - 127 -2.604236 7 Li s 16 2.252169 1 Li py - 100 2.125535 6 Li py 99 -2.108877 6 Li px + 14 20.485055 1 Li s 73 -10.339238 5 Li s + 98 5.763981 6 Li s 131 -5.509927 7 Li s + 102 -4.211500 6 Li s 127 -2.972924 7 Li s + 69 -2.402363 5 Li s 16 2.265205 1 Li py + 100 2.206136 6 Li py 15 2.003131 1 Li px - Vector 53 Occ=0.000000D+00 E= 3.285096D-02 - MO Center= -4.8D-01, -1.9D+00, -6.7D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 3.348807D-02 + MO Center= -3.4D-01, -2.0D+00, -3.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.861526 1 Li s 102 -18.232013 6 Li s - 73 -15.844011 5 Li s 131 -14.073669 7 Li s - 53 5.177038 4 H s 33 4.636217 2 H s - 15 3.846300 1 Li px 16 3.745577 1 Li py - 17 3.139127 1 Li pz 103 3.024794 6 Li px + 14 43.073388 1 Li s 102 -14.419307 6 Li s + 73 -14.127227 5 Li s 131 -14.002004 7 Li s + 53 5.003605 4 H s 33 4.973854 2 H s + 98 -3.624669 6 Li s 15 3.305306 1 Li px + 17 3.213403 1 Li pz 134 2.771279 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.854552D-02 - MO Center= -5.9D-01, -1.7D+00, -6.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.779737D-02 + MO Center= -6.0D-01, -1.7D+00, -6.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.567878 1 Li s 73 -13.655663 5 Li s - 131 -13.646543 7 Li s 10 -12.201726 1 Li s - 102 -6.385177 6 Li s 53 -5.049523 4 H s - 69 5.007405 5 Li s 127 5.009760 7 Li s - 33 -4.892312 2 H s 98 4.647465 6 Li s + 14 35.295335 1 Li s 73 -13.859799 5 Li s + 131 -13.862746 7 Li s 10 -11.727136 1 Li s + 102 -6.662424 6 Li s 33 -4.960808 2 H s + 53 -4.976482 4 H s 69 4.807854 5 Li s + 127 4.802084 7 Li s 98 4.522249 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.945490D-02 - MO Center= -8.6D-01, -1.1D+00, -8.7D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.802598D-02 + MO Center= -1.0D+00, -9.9D-01, -1.0D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.249683 1 Li s 73 -7.998136 5 Li s - 131 -7.348893 7 Li s 98 -6.065487 6 Li s - 102 3.717822 6 Li s 33 3.522758 2 H s - 10 -3.370177 1 Li s 53 3.327177 4 H s - 16 3.033609 1 Li py 12 -2.349846 1 Li py + 14 13.971325 1 Li s 131 -8.282124 7 Li s + 73 -8.236059 5 Li s 98 -5.680214 6 Li s + 10 -3.526794 1 Li s 16 3.164629 1 Li py + 102 3.163583 6 Li s 53 2.626651 4 H s + 33 2.591880 2 H s 12 -2.414694 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.551431D-02 - MO Center= -3.9D-02, -5.5D-01, 8.1D-03, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.574206D-02 + MO Center= 1.1D-01, -6.6D-01, 9.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.268105 7 Li s 73 8.709648 5 Li s - 53 4.989970 4 H s 127 4.928949 7 Li s - 69 -4.769026 5 Li s 33 -4.581313 2 H s - 15 -2.578581 1 Li px 17 2.580061 1 Li pz - 132 -1.945251 7 Li px 76 1.882533 5 Li pz + 73 8.068782 5 Li s 131 -8.009239 7 Li s + 33 -4.959771 2 H s 53 4.971719 4 H s + 69 -4.421954 5 Li s 127 4.382723 7 Li s + 17 2.144290 1 Li pz 15 -2.124070 1 Li px + 76 1.779120 5 Li pz 132 -1.748407 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.650715D-02 - MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.432469D-02 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -7.236397 2 H s 53 -7.132101 4 H s - 10 6.635262 1 Li s 13 2.208417 1 Li pz - 11 2.133959 1 Li px 94 1.417793 6 Li s - 127 1.310044 7 Li s 69 1.267071 5 Li s - 12 1.233624 1 Li py 95 -0.863601 6 Li px + 33 7.647885 2 H s 53 7.636821 4 H s + 10 -6.745329 1 Li s 102 2.504458 6 Li s + 11 -2.203517 1 Li px 13 -2.147796 1 Li pz + 94 -1.373764 6 Li s 127 -1.293566 7 Li s + 69 -1.260498 5 Li s 98 -1.207360 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.009244D-02 - MO Center= 5.1D-01, 3.2D+00, 5.2D-01, r^2= 1.7D+01 + Vector 58 Occ=0.000000D+00 E= 8.143309D-02 + MO Center= 5.4D-01, 3.5D+00, 5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.806729 6 Li s 14 -9.782084 1 Li s - 150 -5.123941 8 H s 43 4.925640 3 H s - 73 -4.364926 5 Li s 131 -4.200769 7 Li s - 103 -3.116682 6 Li px 105 -3.077994 6 Li pz - 149 2.625996 8 H s 42 -2.562214 3 H s + 102 19.015146 6 Li s 14 -11.884568 1 Li s + 150 -5.241962 8 H s 43 5.121618 3 H s + 73 -3.611782 5 Li s 131 -3.322936 7 Li s + 103 -3.070411 6 Li px 105 -3.033468 6 Li pz + 149 2.720574 8 H s 42 -2.687125 3 H s - Vector 59 Occ=0.000000D+00 E= 8.246185D-02 - MO Center= -5.4D-01, -1.4D+00, -5.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.312983D-02 + MO Center= -6.2D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.977537 5 Li s 131 -5.884572 7 Li s - 69 -5.225752 5 Li s 127 5.175465 7 Li s - 11 4.018968 1 Li px 13 -4.037095 1 Li pz - 17 3.180794 1 Li pz 15 -3.121106 1 Li px - 70 1.837274 5 Li px 130 -1.824961 7 Li pz + 73 -5.886915 5 Li s 131 5.914772 7 Li s + 69 5.660764 5 Li s 127 -5.663667 7 Li s + 13 4.120266 1 Li pz 11 -4.012905 1 Li px + 15 3.028388 1 Li px 17 -3.033893 1 Li pz + 130 2.058336 7 Li pz 70 -2.024433 5 Li px - Vector 60 Occ=0.000000D+00 E= 8.994645D-02 - MO Center= -2.6D-02, -7.4D-01, -1.8D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.912775D-02 + MO Center= 5.0D-02, -8.6D-01, 2.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.538123 1 Li s 98 -6.301002 6 Li s - 131 -4.445077 7 Li s 73 -4.373932 5 Li s - 10 4.274746 1 Li s 33 3.310962 2 H s - 53 3.320842 4 H s 102 -2.795099 6 Li s - 127 -2.748689 7 Li s 69 -2.670829 5 Li s + 14 10.365033 1 Li s 98 -6.273890 6 Li s + 131 -4.634475 7 Li s 73 -4.548763 5 Li s + 10 4.162545 1 Li s 53 3.920718 4 H s + 33 3.894612 2 H s 69 -3.071765 5 Li s + 127 -3.004054 7 Li s 99 1.790049 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.127435D-01 - MO Center= -6.4D-01, -7.1D-01, -6.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.119878D-01 + MO Center= -6.0D-01, -6.8D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.553369 2 H s 53 -2.538223 4 H s - 11 1.094200 1 Li px 13 -1.083935 1 Li pz - 52 0.955973 4 H s 32 -0.936885 2 H s - 83 0.584628 5 Li dxx 146 -0.577866 7 Li dzz - 142 0.440024 7 Li dxy 143 -0.424799 7 Li dxz + 33 2.419542 2 H s 53 -2.408251 4 H s + 13 -0.943174 1 Li pz 11 0.918799 1 Li px + 52 0.908051 4 H s 32 -0.902661 2 H s + 83 0.553594 5 Li dxx 146 -0.546692 7 Li dzz + 131 -0.500157 7 Li s 73 0.452061 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.210491D-01 - MO Center= -2.2D-01, -1.1D+00, -8.1D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.218082D-01 + MO Center= -1.5D-01, -1.1D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.083892 4 H s 10 2.872112 1 Li s - 33 -1.645427 2 H s 98 -1.420487 6 Li s - 11 1.345070 1 Li px 14 1.207907 1 Li s - 94 1.130435 6 Li s 99 0.960186 6 Li px - 131 -0.956429 7 Li s 97 -0.809097 6 Li pz + 10 2.954899 1 Li s 53 -2.477045 4 H s + 33 -2.323541 2 H s 98 -1.405961 6 Li s + 14 1.326236 1 Li s 94 1.160633 6 Li s + 11 1.003541 1 Li px 131 -0.909080 7 Li s + 13 0.903846 1 Li pz 99 0.871697 6 Li px - Vector 63 Occ=0.000000D+00 E= 1.233678D-01 - MO Center= -2.0D-01, -9.1D-01, -3.7D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.248498D-01 + MO Center= -2.5D-01, -9.1D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.170247 2 H s 53 -3.192228 4 H s - 13 -2.118716 1 Li pz 73 1.704964 5 Li s - 11 1.672477 1 Li px 131 -1.513524 7 Li s - 69 -1.208732 5 Li s 17 1.194653 1 Li pz - 15 -1.075911 1 Li px 127 1.028033 7 Li s + 33 3.724173 2 H s 53 -3.597890 4 H s + 13 -2.013087 1 Li pz 11 1.939408 1 Li px + 73 1.546999 5 Li s 131 -1.528275 7 Li s + 69 -1.302732 5 Li s 127 1.280113 7 Li s + 17 1.126087 1 Li pz 15 -1.093889 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.372319D-01 - MO Center= -5.2D-01, -9.6D-01, -5.7D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.373475D-01 + MO Center= -5.1D-01, -9.4D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.225168 1 Li s 98 -2.412728 6 Li s - 53 2.058531 4 H s 69 -2.019252 5 Li s - 127 -2.015935 7 Li s 33 1.971016 2 H s - 14 1.467879 1 Li s 6 -0.867094 1 Li s - 101 0.841562 6 Li pz 99 0.837167 6 Li px + 10 2.951504 1 Li s 98 -2.455664 6 Li s + 33 2.229854 2 H s 53 2.216903 4 H s + 69 -2.011238 5 Li s 127 -2.019447 7 Li s + 14 1.185420 1 Li s 99 0.845819 6 Li px + 101 0.833067 6 Li pz 6 -0.811284 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.428257D-01 - MO Center= -6.8D-01, -8.1D-01, -6.5D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.429845D-01 + MO Center= -6.4D-01, -7.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.010427 7 Li s 73 3.957149 5 Li s - 53 3.308417 4 H s 33 -3.245183 2 H s - 17 1.746270 1 Li pz 15 -1.712551 1 Li px - 69 -1.516799 5 Li s 127 1.492086 7 Li s - 11 0.809340 1 Li px 85 -0.813120 5 Li dxz + 73 -3.667850 5 Li s 131 3.652800 7 Li s + 33 3.431538 2 H s 53 -3.444340 4 H s + 69 1.665248 5 Li s 127 -1.640162 7 Li s + 17 -1.619887 1 Li pz 15 1.593007 1 Li px + 13 0.884769 1 Li pz 11 -0.876552 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.562977D-01 - MO Center= -6.1D-01, -7.7D-01, -6.0D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.564182D-01 + MO Center= -5.5D-01, -7.4D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.694083 1 Li s 98 -4.072322 6 Li s - 33 3.125409 2 H s 53 2.973739 4 H s - 127 -1.816614 7 Li s 69 -1.762669 5 Li s - 12 1.269433 1 Li py 84 1.168372 5 Li dxy - 145 1.165830 7 Li dyz 6 -1.061176 1 Li s + 10 4.317766 1 Li s 98 -3.796579 6 Li s + 33 3.216666 2 H s 53 3.196051 4 H s + 69 -1.814324 5 Li s 127 -1.813843 7 Li s + 102 1.233484 6 Li s 84 1.148291 5 Li dxy + 145 1.144536 7 Li dyz 12 1.129421 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.701977D-01 - MO Center= 1.3D-01, -1.1D+00, 8.7D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.717268D-01 + MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.140977 4 H s 33 1.108231 2 H s - 87 -0.990827 5 Li dyz 142 0.984991 7 Li dxy - 116 -0.942148 6 Li dyz 32 0.930057 2 H s - 113 0.907883 6 Li dxy 52 -0.898160 4 H s - 73 -0.793857 5 Li s 131 0.773018 7 Li s + 33 1.071868 2 H s 53 -1.071109 4 H s + 142 0.988758 7 Li dxy 87 -0.982850 5 Li dyz + 32 0.953638 2 H s 52 -0.952490 4 H s + 116 -0.925678 6 Li dyz 113 0.909577 6 Li dxy + 73 -0.764907 5 Li s 131 0.747199 7 Li s - Vector 68 Occ=0.000000D+00 E= 1.855239D-01 - MO Center= -2.4D-01, -7.1D-01, -2.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.860364D-01 + MO Center= -2.5D-01, -7.2D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.969871 6 Li s 14 -2.692470 1 Li s - 10 2.450478 1 Li s 98 -1.844967 6 Li s - 131 -1.131126 7 Li s 73 -1.099907 5 Li s - 142 -1.020460 7 Li dxy 87 -0.988281 5 Li dyz - 103 -0.865295 6 Li px 105 -0.846597 6 Li pz + 102 4.329394 6 Li s 14 -2.831738 1 Li s + 10 2.390380 1 Li s 98 -1.690362 6 Li s + 87 -0.999961 5 Li dyz 142 -0.999874 7 Li dxy + 73 -0.762331 5 Li s 103 -0.762201 6 Li px + 105 -0.752756 6 Li pz 131 -0.746799 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.070055D-01 - MO Center= 3.3D-02, -1.3D+00, 3.0D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.066938D-01 + MO Center= 5.1D-02, -1.3D+00, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.743174 1 Li s 10 3.404400 1 Li s - 69 -3.303585 5 Li s 127 -3.308914 7 Li s - 53 3.074331 4 H s 33 3.004824 2 H s - 131 -1.842607 7 Li s 73 -1.807828 5 Li s - 114 1.462896 6 Li dxz 72 -1.207209 5 Li pz + 14 4.071327 1 Li s 33 3.439591 2 H s + 53 3.409230 4 H s 10 3.182072 1 Li s + 69 -3.123544 5 Li s 127 -3.122635 7 Li s + 73 -1.770542 5 Li s 131 -1.735863 7 Li s + 98 -1.623217 6 Li s 114 1.518687 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.201980D-01 - MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.207186D-01 + MO Center= 2.4D-01, -1.2D+00, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.311757 6 Li s 14 4.895274 1 Li s - 73 -3.316335 5 Li s 33 2.973775 2 H s - 131 -1.814276 7 Li s 99 1.573185 6 Li px - 127 1.526905 7 Li s 53 1.419823 4 H s - 69 1.392008 5 Li s 101 1.229683 6 Li pz + 98 5.304282 6 Li s 14 -4.785419 1 Li s + 131 3.006160 7 Li s 73 2.935704 5 Li s + 53 -2.063205 4 H s 33 -2.018062 2 H s + 69 -1.712561 5 Li s 127 -1.703412 7 Li s + 10 1.446225 1 Li s 99 -1.368406 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.205658D-01 - MO Center= -4.1D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.215068D-01 + MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.050484 7 Li s 53 -3.649376 4 H s - 33 3.164947 2 H s 73 -3.171450 5 Li s - 17 -2.112712 1 Li pz 15 1.895658 1 Li px - 9 -1.310632 1 Li pz 7 1.255590 1 Li px - 101 -1.107342 6 Li pz 145 1.040467 7 Li dyz + 73 3.468444 5 Li s 131 -3.421700 7 Li s + 33 -3.120871 2 H s 53 3.102921 4 H s + 17 2.017113 1 Li pz 15 -1.992950 1 Li px + 9 1.270890 1 Li pz 7 -1.247836 1 Li px + 84 1.053216 5 Li dxy 145 -1.054698 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.395961D-01 - MO Center= -3.4D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.371936D-01 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.238493 6 Li s 33 5.957177 2 H s - 53 5.738680 4 H s 14 4.356142 1 Li s - 6 -1.927474 1 Li s 73 -1.531350 5 Li s - 101 1.531983 6 Li pz 99 1.450771 6 Li px - 131 -1.311090 7 Li s 32 1.204004 2 H s + 98 6.484919 6 Li s 33 -5.863407 2 H s + 53 -5.859314 4 H s 14 -3.767627 1 Li s + 6 1.712871 1 Li s 99 -1.532276 6 Li px + 101 -1.514705 6 Li pz 131 1.342353 7 Li s + 73 1.287902 5 Li s 94 1.222812 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.439754D-01 - MO Center= 4.2D-02, -1.1D+00, -8.7D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.446537D-01 + MO Center= -2.4D-02, -1.2D+00, -2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.677712 4 H s 131 -3.145728 7 Li s - 33 -2.801674 2 H s 69 -2.780097 5 Li s - 73 2.717368 5 Li s 127 2.672754 7 Li s - 52 1.902601 4 H s 32 -1.700616 2 H s - 68 -1.087785 5 Li pz 65 -1.079843 5 Li s + 33 3.496195 2 H s 53 -3.505472 4 H s + 73 -2.826301 5 Li s 131 2.827908 7 Li s + 69 2.734933 5 Li s 127 -2.732105 7 Li s + 32 2.084114 2 H s 52 -2.077068 4 H s + 65 1.146758 5 Li s 68 1.142931 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.620325D-01 - MO Center= -9.5D-01, -1.4D+00, -9.3D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.602542D-01 + MO Center= -9.6D-01, -1.2D+00, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.556723 4 H s 29 -1.494143 1 Li dzz - 24 1.469238 1 Li dxx 32 1.354549 2 H s - 127 0.576304 7 Li s 9 -0.516259 1 Li pz - 146 -0.517261 7 Li dzz 83 0.497522 5 Li dxx - 69 -0.455973 5 Li s 128 0.442726 7 Li px + 52 -1.394346 4 H s 24 1.348757 1 Li dxx + 29 -1.354032 1 Li dzz 32 1.322328 2 H s + 127 0.766318 7 Li s 69 -0.727217 5 Li s + 146 -0.593491 7 Li dzz 83 0.587731 5 Li dxx + 128 0.544957 7 Li px 72 -0.539207 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.731764D-01 - MO Center= 2.0D-01, -1.3D+00, 2.6D-01, r^2= 1.7D+01 + Vector 75 Occ=0.000000D+00 E= 2.729458D-01 + MO Center= 1.6D-01, -1.2D+00, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.855384 6 Li s 33 5.055131 2 H s - 53 4.886920 4 H s 94 -4.677292 6 Li s - 32 3.558373 2 H s 95 3.315965 6 Li px - 52 3.262316 4 H s 97 3.224278 6 Li pz - 73 -2.794421 5 Li s 123 -2.708844 7 Li s + 33 5.120478 2 H s 53 5.124442 4 H s + 94 -4.283351 6 Li s 32 3.941486 2 H s + 52 3.904506 4 H s 102 3.865107 6 Li s + 65 -2.839749 5 Li s 73 -2.843211 5 Li s + 123 -2.839275 7 Li s 131 -2.841756 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.757964D-01 - MO Center= -5.0D-01, -7.1D-01, -4.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.736971D-01 + MO Center= -6.0D-01, -8.3D-01, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.759229 1 Li s 73 -3.533068 5 Li s - 131 -3.288683 7 Li s 102 -2.540542 6 Li s - 32 2.422103 2 H s 52 2.294090 4 H s - 94 -1.933286 6 Li s 95 1.383089 6 Li px - 97 1.358299 6 Li pz 123 -1.274191 7 Li s + 14 10.290191 1 Li s 102 -3.743391 6 Li s + 73 -3.126150 5 Li s 131 -3.139634 7 Li s + 32 2.011770 2 H s 52 2.004857 4 H s + 27 1.168491 1 Li dyy 25 1.143475 1 Li dxy + 28 1.137804 1 Li dyz 94 -1.116703 6 Li s - Vector 77 Occ=0.000000D+00 E= 2.975272D-01 - MO Center= -2.6D-01, -1.1D+00, -7.8D-02, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.969357D-01 + MO Center= -3.1D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.800714 1 Li s 102 -8.631579 6 Li s - 73 -8.499530 5 Li s 10 -5.085251 1 Li s - 33 4.945967 2 H s 32 4.338377 2 H s - 97 -4.141946 6 Li pz 7 -3.697711 1 Li px - 131 3.589376 7 Li s 6 -3.272086 1 Li s + 73 9.711970 5 Li s 131 -9.692709 7 Li s + 33 -5.346989 2 H s 53 5.372637 4 H s + 32 -4.807606 2 H s 52 4.818930 4 H s + 65 -3.215018 5 Li s 68 -3.172485 5 Li pz + 123 3.182637 7 Li s 124 3.132932 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.988117D-01 - MO Center= -2.0D-01, -1.1D+00, -3.7D-01, r^2= 1.8D+01 + Vector 78 Occ=0.000000D+00 E= 3.032412D-01 + MO Center= -8.5D-02, -1.1D+00, -9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.678414 1 Li s 131 -10.229756 7 Li s - 102 -6.132716 6 Li s 73 5.913866 5 Li s - 53 5.829182 4 H s 52 4.988198 4 H s - 10 -3.962928 1 Li s 95 -3.917233 6 Li px - 17 3.423480 1 Li pz 9 -3.136446 1 Li pz + 14 15.245351 1 Li s 102 -8.715369 6 Li s + 10 -6.755686 1 Li s 6 -3.768196 1 Li s + 7 -3.336447 1 Li px 9 -3.293372 1 Li pz + 94 3.288091 6 Li s 73 -3.196549 5 Li s + 131 -3.207178 7 Li s 98 2.849072 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.252857D-01 - MO Center= -4.3D-01, -4.8D-01, -5.5D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.277853D-01 + MO Center= -2.4D-01, -5.6D-01, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.940967 6 Li s 73 -3.903489 5 Li s - 131 -3.403326 7 Li s 10 -2.852741 1 Li s - 65 2.863493 5 Li s 26 2.712825 1 Li dxz - 123 2.700632 7 Li s 94 -2.253027 6 Li s - 69 1.865382 5 Li s 95 1.865545 6 Li px + 102 8.843302 6 Li s 131 -3.563608 7 Li s + 73 -3.451495 5 Li s 94 -2.971242 6 Li s + 26 2.662615 1 Li dxz 123 2.543982 7 Li s + 65 2.520044 5 Li s 98 -2.444661 6 Li s + 95 2.286333 6 Li px 97 2.250516 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.490315D-01 - MO Center= 8.6D-02, 1.6D+00, -1.2D-01, r^2= 1.8D+01 + Vector 80 Occ=0.000000D+00 E= 3.495778D-01 + MO Center= 1.4D-01, 1.5D+00, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.355296 1 Li s 73 -4.865660 5 Li s - 102 -2.843516 6 Li s 6 -2.467137 1 Li s - 131 -2.195394 7 Li s 10 -2.044954 1 Li s - 69 1.782538 5 Li s 98 1.512680 6 Li s - 32 -1.456853 2 H s 33 -1.446201 2 H s + 14 8.437164 1 Li s 73 -7.474363 5 Li s + 6 -2.137745 1 Li s 33 -2.146466 2 H s + 32 -2.050770 2 H s 69 2.023080 5 Li s + 65 1.876244 5 Li s 7 -1.735152 1 Li px + 102 -1.573226 6 Li s 10 -1.529606 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.495089D-01 - MO Center= -7.0D-01, -8.0D-01, -5.3D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.497282D-01 + MO Center= -6.8D-01, -3.3D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.902743 7 Li s 73 -7.771253 5 Li s - 17 -3.044351 1 Li pz 15 2.974477 1 Li px - 53 2.578748 4 H s 9 2.535584 1 Li pz - 52 2.545057 4 H s 7 -2.270455 1 Li px - 33 -2.214432 2 H s 32 -2.115831 2 H s + 131 10.757215 7 Li s 73 -7.736572 5 Li s + 14 -3.452526 1 Li s 17 -3.322544 1 Li pz + 15 3.224352 1 Li px 53 3.004072 4 H s + 52 2.721748 4 H s 9 2.593871 1 Li pz + 123 -2.354924 7 Li s 127 -2.138921 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.558947D-01 - MO Center= -2.2D-01, -5.0D-01, -1.4D-01, r^2= 1.4D+01 + Vector 82 Occ=0.000000D+00 E= 3.580525D-01 + MO Center= -5.9D-01, -7.7D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.445062 1 Li s 10 -3.343395 1 Li s - 73 -2.915594 5 Li s 131 -2.492538 7 Li s - 6 -2.245529 1 Li s 26 1.232638 1 Li dxz - 33 -1.211653 2 H s 27 1.120166 1 Li dyy - 127 1.002098 7 Li s 53 -0.980067 4 H s + 73 5.838880 5 Li s 131 -5.659450 7 Li s + 33 2.588952 2 H s 53 -2.499812 4 H s + 15 -1.646203 1 Li px 17 1.637636 1 Li pz + 32 1.520317 2 H s 52 -1.486587 4 H s + 97 -1.245417 6 Li pz 95 1.213003 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.563764D-01 - MO Center= -4.3D-01, -7.0D-01, -5.5D-01, r^2= 1.6D+01 + Vector 83 Occ=0.000000D+00 E= 3.594818D-01 + MO Center= -3.4D-02, -4.4D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.414102 7 Li s 73 6.225677 5 Li s - 53 -3.005841 4 H s 33 2.892670 2 H s - 17 1.898799 1 Li pz 15 -1.813949 1 Li px - 32 1.769604 2 H s 52 -1.735225 4 H s - 95 1.369771 6 Li px 97 -1.338651 6 Li pz + 14 5.245183 1 Li s 10 -3.472899 1 Li s + 131 -2.658836 7 Li s 6 -2.312379 1 Li s + 73 -2.304561 5 Li s 53 -1.199580 4 H s + 27 1.183655 1 Li dyy 69 1.169510 5 Li s + 26 1.085160 1 Li dxz 127 1.089033 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.620648D-01 - MO Center= -8.2D-01, -4.1D-01, -7.1D-01, r^2= 1.6D+01 + Vector 84 Occ=0.000000D+00 E= 3.626546D-01 + MO Center= -7.2D-01, -3.8D-01, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -0.982172 7 Li pz 66 0.957706 5 Li px - 7 0.900363 1 Li px 9 -0.892383 1 Li pz - 125 0.891057 7 Li py 67 -0.880171 5 Li py - 121 -0.781553 7 Li py 63 0.754924 5 Li py - 73 -0.712451 5 Li s 52 -0.677837 4 H s + 66 0.956606 5 Li px 126 -0.947782 7 Li pz + 9 -0.920901 1 Li pz 7 0.911390 1 Li px + 125 0.906271 7 Li py 67 -0.892771 5 Li py + 63 0.787119 5 Li py 121 -0.788151 7 Li py + 71 0.694334 5 Li py 129 -0.693335 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.700901D-01 - MO Center= -3.9D-01, -9.9D-02, -4.6D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.693206D-01 + MO Center= -4.9D-01, -4.4D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.225984 1 Li s 102 -4.544139 6 Li s - 131 -3.394573 7 Li s 73 -3.252017 5 Li s - 53 -2.006848 4 H s 33 -1.920964 2 H s - 16 1.096890 1 Li py 6 -1.077184 1 Li s - 67 -0.907450 5 Li py 17 0.882265 1 Li pz + 14 12.706703 1 Li s 102 -4.200625 6 Li s + 73 -4.171763 5 Li s 131 -4.179522 7 Li s + 33 -1.679378 2 H s 53 -1.682687 4 H s + 6 -1.172465 1 Li s 16 1.167509 1 Li py + 15 1.054768 1 Li px 17 1.046384 1 Li pz - Vector 86 Occ=0.000000D+00 E= 3.764568D-01 - MO Center= -3.5D-01, -9.7D-01, -4.7D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.762559D-01 + MO Center= -4.1D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.750527 1 Li s 33 2.783587 2 H s - 53 2.756784 4 H s 98 -2.383144 6 Li s - 10 2.220488 1 Li s 102 -1.964402 6 Li s - 6 1.534478 1 Li s 52 1.278834 4 H s - 32 1.204019 2 H s 69 -1.183520 5 Li s + 14 3.013353 1 Li s 33 2.958479 2 H s + 53 2.966691 4 H s 98 -2.661842 6 Li s + 10 2.066496 1 Li s 6 1.530833 1 Li s + 32 1.316004 2 H s 52 1.315501 4 H s + 69 -1.147216 5 Li s 127 -1.139299 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.817197D-01 - MO Center= 2.8D-01, -1.0D+00, 3.9D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.836975D-01 + MO Center= 2.5D-01, -1.1D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.574850 4 H s 33 1.483259 2 H s - 131 0.804201 7 Li s 101 -0.623047 6 Li pz - 31 0.588758 2 H s 99 0.576380 6 Li px - 93 -0.561540 6 Li pz 51 -0.558582 4 H s - 91 0.543087 6 Li px 123 -0.508745 7 Li s + 33 1.828218 2 H s 53 -1.791602 4 H s + 13 -0.657906 1 Li pz 9 0.648053 1 Li pz + 11 0.634174 1 Li px 7 -0.617610 1 Li px + 101 -0.620568 6 Li pz 99 0.609595 6 Li px + 31 0.598345 2 H s 51 -0.596986 4 H s - Vector 88 Occ=0.000000D+00 E= 3.885041D-01 - MO Center= -1.6D-01, -1.3D+00, -1.4D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.882948D-01 + MO Center= -3.7D-01, -1.0D+00, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.133591 1 Li s 73 -4.349767 5 Li s - 131 -4.335445 7 Li s 102 3.039193 6 Li s - 94 -2.914083 6 Li s 98 -2.491771 6 Li s - 117 2.140973 6 Li dzz 112 2.118887 6 Li dxx - 115 2.008891 6 Li dyy 7 -1.642699 1 Li px + 14 5.659335 1 Li s 73 -3.653841 5 Li s + 131 -3.627178 7 Li s 94 -2.673055 6 Li s + 102 2.094411 6 Li s 98 -1.845783 6 Li s + 115 1.753529 6 Li dyy 112 1.669605 6 Li dxx + 117 1.675410 6 Li dzz 7 -1.217605 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.947191D-01 - MO Center= 5.2D-01, -8.3D-01, 4.3D-01, r^2= 9.7D+00 + Vector 89 Occ=0.000000D+00 E= 3.954702D-01 + MO Center= 5.7D-01, -8.9D-01, 5.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.556589 1 Li s 102 -3.213776 6 Li s - 96 1.444532 6 Li py 94 -1.191590 6 Li s - 131 -1.088259 7 Li s 73 -1.049652 5 Li s - 92 -1.022434 6 Li py 100 -0.971265 6 Li py - 65 -0.953079 5 Li s 123 -0.895800 7 Li s + 14 3.760741 1 Li s 102 -2.678073 6 Li s + 96 1.460902 6 Li py 92 -1.056402 6 Li py + 94 -1.007658 6 Li s 100 -0.995276 6 Li py + 65 -0.985374 5 Li s 123 -0.978759 7 Li s + 8 -0.751581 1 Li py 66 -0.724134 5 Li px - Vector 90 Occ=0.000000D+00 E= 4.017692D-01 - MO Center= -7.5D-01, -9.9D-01, -6.6D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.039301D-01 + MO Center= -5.7D-01, -9.6D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.622232 1 Li pz 7 2.448931 1 Li px - 33 -2.135777 2 H s 53 2.145739 4 H s - 126 -1.998503 7 Li pz 66 1.919889 5 Li px - 146 1.887678 7 Li dzz 83 -1.846158 5 Li dxx - 73 -1.748844 5 Li s 13 1.706201 1 Li pz + 9 -2.607438 1 Li pz 7 2.569704 1 Li px + 126 -2.078614 7 Li pz 66 2.054117 5 Li px + 146 1.913807 7 Li dzz 83 -1.891818 5 Li dxx + 53 1.754489 4 H s 33 -1.744867 2 H s + 97 1.585031 6 Li pz 13 1.563446 1 Li pz - Vector 91 Occ=0.000000D+00 E= 4.197970D-01 - MO Center= -8.4D-01, -1.7D+00, -8.4D-01, r^2= 7.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.169289D-01 + MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.209662 1 Li s 131 -2.842239 7 Li s - 73 -2.812469 5 Li s 8 -1.370621 1 Li py - 102 -1.304704 6 Li s 6 -1.245215 1 Li s - 26 -1.152995 1 Li dxz 4 1.090000 1 Li py - 29 1.023299 1 Li dzz 12 1.015914 1 Li py + 14 7.196402 1 Li s 73 -3.043156 5 Li s + 131 -3.042192 7 Li s 26 -2.078865 1 Li dxz + 6 -1.347791 1 Li s 8 -1.196319 1 Li py + 4 0.978363 1 Li py 12 0.878230 1 Li py + 95 -0.878823 6 Li px 102 -0.870836 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.281250D-01 - MO Center= -1.1D-01, -1.5D+00, -1.3D-01, r^2= 9.7D+00 + Vector 92 Occ=0.000000D+00 E= 4.220380D-01 + MO Center= -2.8D-01, -1.5D+00, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.183788 1 Li dxz 7 3.200945 1 Li px - 95 3.126137 6 Li px 97 3.125236 6 Li pz - 9 3.038978 1 Li pz 114 -2.831110 6 Li dxz - 6 2.157447 1 Li s 112 -2.159431 6 Li dxx - 117 -2.144828 6 Li dzz 94 -1.121228 6 Li s + 26 3.933139 1 Li dxz 7 3.043360 1 Li px + 9 2.979053 1 Li pz 95 2.914813 6 Li px + 97 2.864141 6 Li pz 114 -2.648529 6 Li dxz + 112 -2.259582 6 Li dxx 117 -2.216055 6 Li dzz + 6 1.321620 1 Li s 8 -1.147051 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.483970D-01 - MO Center= -4.3D-01, -1.3D+00, -2.8D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.482072D-01 + MO Center= -3.4D-01, -1.3D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.492312 4 H s 32 4.182256 2 H s - 14 -3.071027 1 Li s 124 -2.952314 7 Li px - 53 2.873579 4 H s 33 2.700927 2 H s - 68 -2.622668 5 Li pz 102 2.548708 6 Li s - 26 -2.442382 1 Li dxz 141 -2.415745 7 Li dxx + 32 5.039630 2 H s 52 4.807771 4 H s + 33 3.186106 2 H s 53 3.177826 4 H s + 14 -2.891324 1 Li s 68 -2.860169 5 Li pz + 124 -2.759750 7 Li px 26 -2.383426 1 Li dxz + 98 -2.306080 6 Li s 88 -2.255347 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.507850D-01 - MO Center= -1.3D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.530293D-01 + MO Center= -1.4D-01, -1.1D+00, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.551557 2 H s 9 -4.460358 1 Li pz - 7 4.155161 1 Li px 52 -4.083791 4 H s - 95 2.575258 6 Li px 13 2.189101 1 Li pz - 97 -2.157866 6 Li pz 69 2.112677 5 Li s - 127 -2.095669 7 Li s 11 -2.053968 1 Li px + 52 4.662213 4 H s 32 -4.375581 2 H s + 9 4.293846 1 Li pz 7 -4.235419 1 Li px + 97 2.551783 6 Li pz 95 -2.401105 6 Li px + 69 -2.298839 5 Li s 127 2.276351 7 Li s + 13 -2.076331 1 Li pz 11 2.055150 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.654496D-01 - MO Center= 5.2D-01, 3.5D+00, 5.4D-01, r^2= 4.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.679221D-01 + MO Center= -3.4D-01, -9.4D-02, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.995860 7 Li s 69 0.938206 5 Li s - 7 -0.792575 1 Li px 9 0.793007 1 Li pz - 52 0.638959 4 H s 32 -0.619541 2 H s - 131 0.469067 7 Li s 73 -0.465497 5 Li s - 95 -0.429600 6 Li px 97 0.427837 6 Li pz + 29 3.823561 1 Li dzz 24 3.689674 1 Li dxx + 6 -2.582053 1 Li s 9 2.566109 1 Li pz + 32 -2.476514 2 H s 7 2.073207 1 Li px + 27 2.028245 1 Li dyy 52 -2.034125 4 H s + 10 -1.989803 1 Li s 114 -1.682308 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.676136D-01 - MO Center= -4.3D-01, -3.8D-01, -4.3D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.679586D-01 + MO Center= 4.4D-01, 3.2D+00, 4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.925503 1 Li dzz 24 3.885244 1 Li dxx - 10 -2.560802 1 Li s 6 -2.507624 1 Li s - 9 2.271254 1 Li pz 7 2.218005 1 Li px - 27 2.223354 1 Li dyy 32 -2.174755 2 H s - 52 -2.148860 4 H s 98 2.139976 6 Li s + 7 1.584830 1 Li px 52 -1.442966 4 H s + 24 1.175203 1 Li dxx 127 1.054832 7 Li s + 95 0.916927 6 Li px 69 -0.907782 5 Li s + 73 0.709863 5 Li s 29 0.692750 1 Li dzz + 66 0.693528 5 Li px 85 0.654467 5 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.876216D-01 - MO Center= -1.0D-01, -1.3D+00, -1.7D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.898767D-01 + MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.865816 4 H s 32 3.699876 2 H s - 68 2.104391 5 Li pz 124 -1.984077 7 Li px - 88 1.954327 5 Li dzz 141 -1.858828 7 Li dxx - 73 -1.811701 5 Li s 131 1.770575 7 Li s - 65 -1.471255 5 Li s 123 1.419213 7 Li s + 32 4.214723 2 H s 52 -4.186692 4 H s + 68 1.972188 5 Li pz 124 -1.975777 7 Li px + 131 1.905027 7 Li s 73 -1.889372 5 Li s + 88 1.787340 5 Li dzz 141 -1.792928 7 Li dxx + 65 -1.250174 5 Li s 123 1.251298 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.072676D-01 - MO Center= 3.8D-01, 2.0D+00, 4.0D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.077524D-01 + MO Center= 3.2D-01, 2.0D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.617291 6 Li s 102 -2.998009 6 Li s - 33 -2.426402 2 H s 53 -2.423259 4 H s - 32 2.042856 2 H s 52 2.009890 4 H s - 29 -1.953709 1 Li dzz 24 -1.929915 1 Li dxx - 73 1.450294 5 Li s 94 1.443250 6 Li s + 98 3.268782 6 Li s 33 -2.532438 2 H s + 53 -2.523907 4 H s 102 -2.475524 6 Li s + 32 1.959138 2 H s 52 1.956472 4 H s + 29 -1.916362 1 Li dzz 24 -1.900713 1 Li dxx + 73 1.578972 5 Li s 131 1.527395 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.213739D-01 + MO Center= 2.1D-01, 1.5D+00, 2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.440004 6 Li s 14 5.140114 1 Li s + 42 2.728479 3 H s 149 -2.442832 8 H s + 43 -2.325522 3 H s 150 2.206475 8 H s + 95 1.862707 6 Li px 97 1.832996 6 Li pz + 26 1.736213 1 Li dxz 112 -1.736713 6 Li dxx + + Vector 100 Occ=0.000000D+00 E= 5.401800D-01 + MO Center= 2.9D-01, 1.5D+00, 2.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.077913 6 Li s 14 -4.229964 1 Li s + 149 2.920158 8 H s 42 -2.748461 3 H s + 150 -2.645607 8 H s 43 2.478396 3 H s + 95 2.483215 6 Li px 97 2.450498 6 Li pz + 26 2.245897 1 Li dxz 112 -1.864689 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.692712D-01 + MO Center= -4.1D-01, -1.4D+00, -3.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.215914 2 H s 52 -3.136888 4 H s + 9 2.507896 1 Li pz 7 -2.434475 1 Li px + 33 -2.191929 2 H s 53 2.109402 4 H s + 123 -2.057867 7 Li s 65 2.044200 5 Li s + 73 1.859137 5 Li s 127 1.845139 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.764308D-01 + MO Center= 2.1D-02, -1.4D+00, -2.2D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.933462 6 Li s 53 3.333960 4 H s + 33 3.279188 2 H s 98 -3.186621 6 Li s + 6 3.061469 1 Li s 52 -3.036996 4 H s + 32 -2.939043 2 H s 102 2.636609 6 Li s + 14 2.516129 1 Li s 131 -2.427761 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.065231D-01 + MO Center= 1.8D-01, -1.2D+00, 1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.063134 4 H s 32 3.038055 2 H s + 73 1.607435 5 Li s 131 -1.605993 7 Li s + 69 -1.292431 5 Li s 127 1.295174 7 Li s + 65 1.209214 5 Li s 123 -1.198813 7 Li s + 97 -0.904861 6 Li pz 95 0.874245 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.251587D-01 + MO Center= 9.8D-02, -1.2D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.769552 6 Li s 32 -2.287965 2 H s + 52 -2.248391 4 H s 14 1.688880 1 Li s + 123 1.316654 7 Li s 98 -1.296586 6 Li s + 65 1.288168 5 Li s 95 -1.095721 6 Li px + 97 -1.071096 6 Li pz 124 0.989977 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.701096D-01 + MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.942644 2 H s 52 -2.918300 4 H s + 9 -2.471827 1 Li pz 7 2.441122 1 Li px + 24 1.474180 1 Li dxx 29 -1.463499 1 Li dzz + 95 0.919212 6 Li px 97 -0.918903 6 Li pz + 25 0.862642 1 Li dxy 28 -0.861896 1 Li dyz + + Vector 106 Occ=0.000000D+00 E= 8.050444D-01 + MO Center= 7.2D-02, -1.2D+00, 1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.298866 7 Li s 65 1.286428 5 Li s + 32 0.962010 2 H s 52 -0.923629 4 H s + 69 0.870364 5 Li s 127 -0.874264 7 Li s + 37 -0.698498 2 H px 59 0.681148 4 H pz + 146 0.667238 7 Li dzz 83 -0.661465 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.099325D-01 + MO Center= 1.8D-01, 8.8D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.546135 6 Li s 52 -1.446409 4 H s + 6 1.420155 1 Li s 32 -1.408026 2 H s + 53 1.228160 4 H s 33 1.219325 2 H s + 98 -1.213205 6 Li s 14 -1.010598 1 Li s + 7 0.857337 1 Li px 9 0.834770 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.255355D-01 + MO Center= 3.1D-01, 1.9D+00, 3.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.559772 2 H s 52 1.566288 4 H s + 33 -1.060420 2 H s 53 -1.059305 4 H s + 6 -0.943231 1 Li s 98 0.729144 6 Li s + 65 -0.725504 5 Li s 123 -0.709439 7 Li s + 41 -0.607737 3 H s 27 0.550541 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.407745D-01 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852827 3 H px 49 -0.851098 3 H pz + 154 -0.845995 8 H px 156 0.843779 8 H pz + 131 -0.492909 7 Li s 73 0.482372 5 Li s + 69 -0.232157 5 Li s 127 0.222844 7 Li s + 15 -0.107232 1 Li px 17 0.106915 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.491611D-01 + MO Center= 5.2D-01, 3.4D+00, 5.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.826529 6 Li s 48 -1.161532 3 H py + 155 1.163568 8 H py 10 -0.978125 1 Li s + 102 -0.913176 6 Li s 14 0.906531 1 Li s + 52 0.787865 4 H s 32 0.776615 2 H s + 33 -0.675148 2 H s 53 -0.676651 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.711534D-01 + MO Center= -4.1D-02, -1.1D+00, -4.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.593253 5 Li s 123 1.580325 7 Li s + 94 -1.422758 6 Li s 33 -1.318435 2 H s + 53 -1.310164 4 H s 115 0.953249 6 Li dyy + 127 0.819866 7 Li s 69 0.814581 5 Li s + 59 0.647787 4 H pz 37 0.642205 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077425D+00 + MO Center= -7.5D-01, -5.1D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.623473 7 Li dxy 81 0.603492 5 Li dyz + 32 0.590588 2 H s 52 -0.584668 4 H s + 140 0.564368 7 Li dzz 77 -0.561259 5 Li dxx + 139 -0.505643 7 Li dyz 78 0.502790 5 Li dxy + 137 0.472084 7 Li dxz 138 -0.448281 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.082491D+00 + MO Center= -7.7D-01, -5.0D-01, -6.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.033963 7 Li dyz 78 0.993499 5 Li dxy + 137 -0.903022 7 Li dxz 79 0.891446 5 Li dxz + 145 0.499691 7 Li dyz 33 0.482850 2 H s + 143 0.483809 7 Li dxz 84 -0.477411 5 Li dxy + 85 -0.477736 5 Li dxz 53 -0.464401 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.086207D+00 + MO Center= -6.3D-01, -5.3D-01, -7.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.434900 1 Li s 14 -0.981378 1 Li s + 98 0.742285 6 Li s 78 0.627451 5 Li dxy + 10 -0.623962 1 Li s 79 0.606431 5 Li dxz + 139 0.598645 7 Li dyz 73 0.594050 5 Li s + 80 -0.589970 5 Li dyy 131 0.589080 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.090319D+00 + MO Center= -6.6D-01, -5.4D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.821495 1 Li s 78 -1.186604 5 Li dxy + 6 -1.177557 1 Li s 139 -1.163208 7 Li dyz + 73 -1.013000 5 Li s 131 -1.016181 7 Li s + 53 0.748367 4 H s 33 0.735125 2 H s + 98 -0.661083 6 Li s 84 0.657570 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.114432D+00 + MO Center= -6.3D-01, -5.6D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.239058 4 H s 33 1.226647 2 H s + 52 -1.062377 4 H s 32 1.042659 2 H s + 97 -0.740030 6 Li pz 95 0.717492 6 Li px + 82 0.646462 5 Li dzz 135 -0.620694 7 Li dxx + 86 0.587072 5 Li dyy 144 -0.579100 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.118130D+00 + MO Center= -6.9D-01, -5.9D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.978094 1 Li s 98 -1.986964 6 Li s + 10 1.643441 1 Li s 14 -1.440927 1 Li s + 123 -1.309699 7 Li s 65 -1.285612 5 Li s + 33 1.257761 2 H s 27 -1.248895 1 Li dyy + 53 1.210079 4 H s 32 0.905462 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.125970D+00 + MO Center= -9.2D-03, -9.1D-01, -4.7D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.081119 5 Li s 123 -2.996630 7 Li s + 53 -1.903791 4 H s 33 1.869850 2 H s + 73 -1.618804 5 Li s 131 1.614889 7 Li s + 32 1.337958 2 H s 52 -1.342892 4 H s + 69 1.127641 5 Li s 127 -1.097899 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.127934D+00 + MO Center= 1.1D-01, -1.1D+00, 1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.499687 1 Li s 94 -2.984472 6 Li s + 123 -2.658743 7 Li s 65 -2.588582 5 Li s + 98 -1.976046 6 Li s 10 1.733151 1 Li s + 115 1.300063 6 Li dyy 33 1.223140 2 H s + 53 1.189554 4 H s 102 1.134056 6 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141062D+00 + MO Center= 2.8D-01, -1.1D+00, 2.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.321436 4 H s 33 2.309553 2 H s + 94 -1.938710 6 Li s 10 -1.908110 1 Li s + 14 1.741467 1 Li s 6 -1.615112 1 Li s + 98 -1.447294 6 Li s 131 -1.425431 7 Li s + 73 -1.406649 5 Li s 102 1.363035 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153372D+00 + MO Center= -7.1D-01, -6.0D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.377881 5 Li s 131 -1.358897 7 Li s + 9 -1.078251 1 Li pz 7 1.068596 1 Li px + 69 -0.979244 5 Li s 127 0.975537 7 Li s + 85 0.916316 5 Li dxz 143 -0.902217 7 Li dxz + 65 -0.897361 5 Li s 123 0.898645 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.155338D+00 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.936969 1 Li s 14 -2.597457 1 Li s + 10 1.544441 1 Li s 98 1.047737 6 Li s + 53 -0.942795 4 H s 33 -0.936718 2 H s + 107 0.918931 6 Li dxy 131 0.905828 7 Li s + 110 0.899208 6 Li dyz 73 0.890475 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.166400D+00 + MO Center= 1.0D+00, -1.5D+00, 9.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.695214 4 H s 33 1.564975 2 H s + 110 -1.442044 6 Li dyz 52 -1.369784 4 H s + 107 1.296870 6 Li dxy 32 1.129823 2 H s + 73 -1.020205 5 Li s 131 1.005087 7 Li s + 69 0.872174 5 Li s 116 0.768230 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.166772D+00 + MO Center= -3.0D-01, -1.5D+00, -2.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.680160 1 Li s 94 1.132505 6 Li s + 108 1.014591 6 Li dxz 32 0.991537 2 H s + 19 -0.886819 1 Li dxy 112 -0.879640 6 Li dxx + 22 -0.838053 1 Li dyz 117 -0.797740 6 Li dzz + 114 -0.739148 6 Li dxz 21 -0.727225 1 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.185194D+00 + MO Center= 3.6D-01, -1.4D+00, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.873637 1 Li s 65 1.655191 5 Li s + 123 1.654685 7 Li s 108 1.436580 6 Li dxz + 14 -1.330090 1 Li s 94 -1.296177 6 Li s + 114 -1.296351 6 Li dxz 102 1.248300 6 Li s + 98 -0.947803 6 Li s 27 -0.758174 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.193022D+00 + MO Center= -7.0D-01, -1.4D+00, -7.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.559239 6 Li s 6 -1.847688 1 Li s + 10 -1.840001 1 Li s 115 -1.528975 6 Li dyy + 117 -1.269575 6 Li dzz 65 -1.263212 5 Li s + 112 -1.259092 6 Li dxx 123 -1.263155 7 Li s + 26 -1.230180 1 Li dxz 98 1.040794 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.236320D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.354382 5 Li s 123 -2.342979 7 Li s + 73 -1.345428 5 Li s 131 1.346373 7 Li s + 9 1.289010 1 Li pz 28 1.272228 1 Li dyz + 7 -1.261485 1 Li px 25 -1.252457 1 Li dxy + 32 -1.218201 2 H s 52 1.221205 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.262439D+00 + MO Center= -8.3D-01, -1.4D+00, -8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.727576 5 Li s 123 -2.592023 7 Li s + 73 -1.220510 5 Li s 131 1.185066 7 Li s + 22 -0.842098 1 Li dyz 28 0.846013 1 Li dyz + 19 0.832842 1 Li dxy 25 -0.833452 1 Li dxy + 53 0.834581 4 H s 33 -0.819715 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.265784D+00 + MO Center= -7.9D-01, -1.4D+00, -7.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.097063 7 Li s 65 4.032695 5 Li s + 94 -3.633836 6 Li s 14 2.445399 1 Li s + 20 -1.445067 1 Li dxz 26 1.446401 1 Li dxz + 141 -1.361610 7 Li dxx 88 -1.353170 5 Li dzz + 146 -1.309615 7 Li dzz 83 -1.288797 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.332833D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.621471 3 H s 148 -6.619544 8 H s + 47 2.870027 3 H px 49 2.870465 3 H pz + 154 2.870396 8 H px 156 2.870889 8 H pz + 102 -1.915777 6 Li s 14 1.374415 1 Li s + 149 -1.057364 8 H s 42 1.050460 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.364413D+00 + MO Center= -1.0D-01, -1.2D+00, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.625456 5 Li s 123 2.588900 7 Li s + 26 -1.131788 1 Li dxz 83 -1.121119 5 Li dxx + 146 -1.107530 7 Li dzz 98 -1.086002 6 Li s + 86 -1.031303 5 Li dyy 144 -1.018197 7 Li dyy + 82 -0.901119 5 Li dzz 135 -0.890005 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.412895D+00 + MO Center= -1.5D-01, -9.5D-01, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.284753 5 Li s 123 -10.309646 7 Li s + 83 -3.683313 5 Li dxx 146 3.695201 7 Li dzz + 88 -3.546559 5 Li dzz 141 3.549224 7 Li dxx + 86 -3.525886 5 Li dyy 144 3.531963 7 Li dyy + 82 -2.024851 5 Li dzz 135 2.029003 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.450847D+00 + MO Center= -6.4D-01, -7.6D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.415877 7 Li s 65 13.292771 5 Li s + 6 8.593212 1 Li s 94 5.296771 6 Li s + 141 -4.803058 7 Li dxx 88 -4.767107 5 Li dzz + 144 -4.500639 7 Li dyy 146 -4.499337 7 Li dzz + 83 -4.456565 5 Li dxx 86 -4.464462 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.468237D+00 + MO Center= -2.9D-01, -8.0D-01, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.726399 5 Li s 123 -11.626444 7 Li s + 88 -4.063335 5 Li dzz 141 4.024379 7 Li dxx + 83 -3.799929 5 Li dxx 86 -3.773030 5 Li dyy + 146 3.769205 7 Li dzz 144 3.736478 7 Li dyy + 77 -2.134512 5 Li dxx 140 2.112674 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.517377D+00 + MO Center= 5.7D-01, -1.4D+00, 5.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.732150 6 Li s 6 7.440319 1 Li s + 112 -6.905294 6 Li dxx 117 -6.899368 6 Li dzz + 115 -6.381283 6 Li dyy 65 -6.178716 5 Li s + 123 -6.126428 7 Li s 109 -3.593961 6 Li dyy + 90 -3.442200 6 Li s 106 -3.151906 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.566791D+00 + MO Center= -5.8D-01, -1.5D+00, -5.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.470990 1 Li s 94 -9.448991 6 Li s + 24 -7.359784 1 Li dxx 29 -7.361980 1 Li dzz + 27 -6.559704 1 Li dyy 65 -4.197723 5 Li s + 123 -4.190188 7 Li s 112 3.832109 6 Li dxx + 117 3.817217 6 Li dzz 21 -3.691301 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.240206D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.999242 1 Li s 148 1.473066 8 H s + 41 1.398667 3 H s 102 -1.127769 6 Li s + 147 -1.132844 8 H s 40 -1.108351 3 H s + 131 -1.068727 7 Li s 42 -1.056497 3 H s + 73 -1.055812 5 Li s 149 -1.056935 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.361511D+00 + MO Center= 5.7D-01, 3.7D+00, 5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.686129 3 H s 148 -3.675659 8 H s + 102 3.578653 6 Li s 14 -2.232169 1 Li s + 42 -2.042232 3 H s 149 2.030631 8 H s + 150 -1.557344 8 H s 43 1.541768 3 H s + 40 -1.091895 3 H s 147 1.084256 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.371818D+00 + MO Center= 1.1D-01, -1.3D+00, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.288083 2 H s 52 3.284329 4 H s + 31 -2.014544 2 H s 51 -2.012152 4 H s + 33 -1.415607 2 H s 53 -1.413273 4 H s + 30 1.161679 2 H s 50 1.160138 4 H s + 98 1.085987 6 Li s 102 -0.895730 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.396931D+00 + MO Center= 1.3D-01, -1.4D+00, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.555575 2 H s 52 -3.558124 4 H s + 31 -2.040151 2 H s 51 2.042166 4 H s + 30 1.170392 2 H s 50 -1.171495 4 H s + 33 -0.958763 2 H s 53 0.962292 4 H s + 97 -0.840383 6 Li pz 95 0.828824 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.230177D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.561762 3 H s 148 0.560140 8 H s + 44 0.519894 3 H px 46 0.519931 3 H pz + 151 -0.518925 8 H px 153 -0.519053 8 H pz + 47 -0.386954 3 H px 49 -0.387004 3 H pz + 154 0.386747 8 H px 156 0.386824 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.537923D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.593907 8 H px 153 -0.593508 8 H pz + 44 0.587709 3 H px 46 -0.587470 3 H pz + 127 -0.320506 7 Li s 69 0.313977 5 Li s + 131 -0.293982 7 Li s 73 0.291181 5 Li s + 154 -0.287652 8 H px 156 0.287418 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560739D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.924075 6 Li s 45 -0.839930 3 H py + 152 -0.831250 8 H py 33 -0.628413 2 H s + 53 -0.628932 4 H s 94 0.436891 6 Li s + 48 0.418704 3 H py 155 0.414099 8 H py + 102 -0.365327 6 Li s 73 0.307501 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.713682D+00 + MO Center= 1.1D-01, -1.4D+00, 9.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.866455 2 H s 52 -0.867280 4 H s + 35 -0.852237 2 H py 55 0.853149 4 H py + 38 0.555340 2 H py 58 -0.555834 4 H py + 97 -0.300536 6 Li pz 95 0.294902 6 Li px + 68 0.284186 5 Li pz 124 -0.282628 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.739492D+00 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.865868 2 H py 55 -0.862657 4 H py + 32 0.821186 2 H s 52 0.814633 4 H s + 38 0.580899 2 H py 58 0.578637 4 H py + 33 0.407097 2 H s 53 0.407072 4 H s + 68 -0.395328 5 Li pz 95 0.393763 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.813572D+00 + MO Center= 8.3D-02, -1.4D+00, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.479672 1 Li s 54 -0.858322 4 H px + 36 -0.840783 2 H pz 14 -0.693670 1 Li s + 57 0.646201 4 H px 52 -0.637467 4 H s + 39 0.632954 2 H pz 32 -0.619617 2 H s + 10 -0.601599 1 Li s 7 0.572837 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.829440D+00 + MO Center= 8.6D-02, -1.4D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.012613 2 H s 52 -1.004657 4 H s + 36 0.906510 2 H pz 54 -0.894275 4 H px + 9 -0.834751 1 Li pz 7 0.812600 1 Li px + 39 -0.694573 2 H pz 57 0.685155 4 H px + 13 0.424088 1 Li pz 11 -0.412957 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.839249D+00 + MO Center= 5.7D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646628 3 H px 46 -0.645573 3 H pz + 151 -0.640277 8 H px 153 0.639289 8 H pz + 47 -0.469891 3 H px 49 0.469115 3 H pz + 154 0.465765 8 H px 156 -0.465056 8 H pz + 131 0.151308 7 Li s 73 -0.147110 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843776D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.908091 8 H py 45 0.899070 3 H py + 155 0.664387 8 H py 48 -0.658703 3 H py + 98 0.531951 6 Li s 10 -0.322266 1 Li s + 6 -0.272958 1 Li s 14 0.204613 1 Li s + 102 -0.172067 6 Li s 33 -0.130835 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.971755D+00 + MO Center= 2.9D-01, -1.4D+00, 2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.414336 6 Li s 65 -1.009388 5 Li s + 56 0.878520 4 H pz 123 -0.869588 7 Li s + 59 -0.784493 4 H pz 34 0.765141 2 H px + 37 -0.682860 2 H px 115 -0.685129 6 Li dyy + 14 0.573822 1 Li s 112 -0.517213 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.974082D+00 + MO Center= -4.1D-02, -1.4D+00, 2.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.216177 7 Li s 65 -1.096460 5 Li s + 34 -0.946253 2 H px 37 0.848604 2 H px + 56 0.844194 4 H pz 59 -0.757028 4 H pz + 73 0.394528 5 Li s 131 -0.380231 7 Li s + 144 -0.311361 7 Li dyy 86 0.282786 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.289352D+00 + MO Center= -3.4D-01, -8.9D-01, -3.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.820277 5 Li s 123 2.822290 7 Li s + 94 2.577519 6 Li s 6 -1.708426 1 Li s + 60 -0.913141 5 Li s 118 -0.914267 7 Li s + 89 -0.773572 6 Li s 86 -0.709571 5 Li dyy + 144 -0.710972 7 Li dyy 83 -0.704841 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.318896D+00 + MO Center= -6.8D-01, -5.3D-01, -6.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.259794 5 Li s 123 -3.256002 7 Li s + 73 1.189134 5 Li s 131 -1.187270 7 Li s + 60 -1.142219 5 Li s 118 1.140621 7 Li s + 61 0.905329 5 Li s 119 -0.903875 7 Li s + 86 -0.841446 5 Li dyy 144 0.840926 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368208D+00 + MO Center= -5.5D-01, -1.2D+00, -5.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.101717 1 Li s 65 1.615225 5 Li s + 123 1.613177 7 Li s 94 -1.248638 6 Li s + 14 1.217468 1 Li s 1 -1.131227 1 Li s + 102 -0.991688 6 Li s 2 0.915384 1 Li s + 27 -0.798223 1 Li dyy 24 -0.761020 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.403394D+00 + MO Center= 2.3D-01, -1.5D+00, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.048162 6 Li s 6 2.827012 1 Li s + 89 -1.215081 6 Li s 90 1.026733 6 Li s + 1 -0.969602 1 Li s 14 0.880432 1 Li s + 115 -0.784660 6 Li dyy 106 -0.774163 6 Li dxx + 111 -0.773482 6 Li dzz 112 -0.770494 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.033742D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.664787 3 H s 148 -1.666102 8 H s + 102 -1.191171 6 Li s 47 0.943925 3 H px + 49 0.944066 3 H pz 154 0.944055 8 H px + 156 0.944191 8 H pz 44 -0.827084 3 H px + 46 -0.827203 3 H pz 151 -0.827283 8 H px alpha - beta orbital overlaps @@ -162483,98 +251090,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.906 0.770 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.747 0.901 0.771 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.902 0.769 0.859 0.933 0.973 0.956 0.718 0.859 0.588 0.522 + beta 11 12 13 14 15 16 18 17 21 21 + overlap 0.893 0.768 0.852 0.932 0.975 0.956 0.703 0.854 0.484 0.503 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.644 0.723 0.819 0.719 0.611 0.850 0.822 0.911 0.824 0.792 + overlap 0.678 0.737 0.837 0.725 0.602 0.811 0.839 0.926 0.860 0.837 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.862 0.889 0.779 0.815 0.918 0.889 0.897 0.925 0.900 0.960 + beta 31 32 33 34 35 36 37 40 38 39 + overlap 0.858 0.868 0.848 0.914 0.887 0.895 0.916 0.723 0.855 0.878 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 49 47 48 50 - overlap 0.954 0.869 0.858 0.858 0.806 0.873 0.632 0.752 0.769 0.852 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.934 0.914 0.762 0.628 0.814 0.930 0.883 0.743 0.773 0.839 alpha 51 52 53 54 55 56 57 58 59 60 beta 52 51 53 55 54 56 57 59 58 60 - overlap 0.865 0.853 0.914 0.937 0.943 0.959 0.835 0.946 0.857 0.950 + overlap 0.896 0.831 0.947 0.937 0.939 0.959 0.922 0.967 0.977 0.954 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.960 0.935 0.951 0.972 0.978 0.987 0.989 0.980 0.981 0.976 + overlap 0.967 0.948 0.968 0.976 0.979 0.986 0.990 0.978 0.982 0.989 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 77 78 79 80 - overlap 0.970 0.979 0.968 0.976 0.878 0.878 0.831 0.821 0.916 0.964 + beta 71 72 73 74 76 75 78 77 79 80 + overlap 0.978 0.980 0.964 0.979 0.952 0.949 0.990 0.979 0.921 0.895 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 87 84 88 89 89 90 - overlap 0.886 0.898 0.838 0.690 0.840 0.785 0.817 0.683 0.706 0.922 + beta 81 83 82 85 87 84 88 89 89 90 + overlap 0.811 0.894 0.830 0.795 0.733 0.691 0.892 0.583 0.786 0.917 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.883 0.843 0.974 0.876 0.995 0.945 0.996 0.989 0.915 0.912 + beta 92 91 94 93 96 95 97 98 99 100 + overlap 0.786 0.765 0.988 0.897 0.963 0.913 0.996 0.989 0.955 0.954 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.990 0.995 0.999 0.999 0.998 0.853 0.865 0.974 1.000 0.988 + overlap 0.996 0.995 0.999 0.999 0.998 0.976 0.993 0.979 1.000 0.997 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 119 118 116 - overlap 0.995 0.927 0.804 0.889 0.698 0.579 0.775 0.522 0.734 0.583 + beta 111 113 115 112 114 117 120 119 118 116 + overlap 0.997 0.929 0.802 0.904 0.726 0.599 0.625 0.720 0.917 0.860 alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 123 126 125 127 128 129 130 - overlap 0.510 0.710 0.799 0.670 0.937 0.843 0.982 0.967 0.958 0.999 + beta 125 123 121 122 126 124 127 129 128 130 + overlap 0.594 0.880 0.886 0.612 0.854 0.601 0.987 0.992 0.986 0.999 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.984 0.963 0.983 0.946 0.978 1.000 0.977 0.977 1.000 + overlap 0.996 0.981 0.963 0.980 0.943 0.975 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.985 1.000 0.985 0.999 0.999 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.996 0.996 0.999 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.998 1.000 0.983 0.983 1.000 + overlap 0.998 0.998 1.000 0.979 0.978 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.48868003 y = -1.43388765 z = -0.49488092 + x = -0.47732255 y = -1.40607196 z = -0.47859663 moments of inertia (a.u.) ------------------ - 509.904804079627 -16.816605112588 160.334833629057 - -16.816605112588 638.633808386092 -15.398113017884 - 160.334833629057 -15.398113017884 502.016843346892 + 506.277818062071 -11.255550944224 159.860394447943 + -11.255550944224 634.958463856161 -10.375222428252 + 159.860394447943 -10.375222428252 500.492144352011 Multipole analysis of the density --------------------------------- @@ -162583,20 +251190,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.296720 4.237678 1.248963 -5.189922 - 1 0 1 0 -1.598474 7.095246 5.733933 -14.427653 - 1 0 0 1 0.317050 4.304619 1.263312 -5.250881 + 1 1 0 0 0.340319 4.212154 1.196745 -5.068580 + 1 0 1 0 -1.621443 6.831979 5.677052 -14.130474 + 1 0 0 1 0.324219 4.185720 1.215400 -5.076901 - 2 2 0 0 2.663627 -82.038335 -60.409952 145.111914 - 2 1 1 0 -0.550244 -15.116265 -11.061110 25.627132 - 2 1 0 1 -14.569419 25.676955 28.194631 -68.441005 - 2 0 2 0 -11.317173 -96.923818 -88.836884 174.443529 - 2 0 1 1 -0.674800 -15.028060 -10.936189 25.289449 - 2 0 0 2 3.093472 -83.881513 -61.708237 148.683222 + 2 2 0 0 2.683945 -81.607796 -60.095208 144.386949 + 2 1 1 0 -0.696867 -13.248644 -9.722375 22.274152 + 2 1 0 1 -14.630077 25.642380 28.223544 -68.496002 + 2 0 2 0 -11.258806 -95.738409 -88.301210 172.780814 + 2 0 1 1 -0.791792 -13.204753 -9.771994 22.184955 + 2 0 0 2 3.216935 -82.677489 -61.212093 147.106516 Line search: - step= 1.00 grad=-1.7D-04 hess= 6.1D-05 energy= -29.707591 mode=downhill - new step= 1.37 predicted energy= -29.707599 + step= 1.00 grad=-7.7D-05 hess= 9.4D-06 energy= -29.707539 mode=restrict + new step= 4.00 predicted energy= -29.707628 -------- Step 37 @@ -162610,14 +251217,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.98596045 -1.68602732 -0.98446016 - 2 h 1.0000 -1.02465351 -1.37446098 1.22022270 - 3 h 1.0000 0.31093687 3.82425520 0.32642850 - 4 h 1.0000 1.21737975 -1.35565665 -1.02778800 - 5 li 3.0000 1.37144885 -0.54233160 -2.93383661 - 6 li 3.0000 1.11426340 -1.39918847 1.08989151 - 7 li 3.0000 -2.88808905 -0.56304796 1.41812227 - 8 h 1.0000 0.90942063 3.80664989 0.92037927 + 1 li 3.0000 -1.05139904 -1.57006493 -1.04436980 + 2 h 1.0000 -1.00087626 -1.40330994 1.21691860 + 3 h 1.0000 0.28708530 3.86148904 0.30268897 + 4 h 1.0000 1.20975880 -1.38996673 -1.02586017 + 5 li 3.0000 1.42934345 -0.52930291 -2.86295123 + 6 li 3.0000 1.09780690 -1.50392044 1.07227887 + 7 li 3.0000 -2.83085460 -0.54696041 1.47087674 + 8 h 1.0000 0.88388195 3.79222843 0.89937750 Atomic Mass ----------- @@ -162626,13 +251233,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.1649061291 + Effective nuclear repulsion energy (a.u.) 16.1942216806 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -5.2003898602 -14.4960854248 -5.2753713725 + -5.0747837095 -14.3435971637 -5.1010722364 NWChem DFT Module @@ -162666,9 +251273,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -162692,7 +251299,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -162704,1974 +251311,3177 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2458.3 - Time prior to 1st pass: 2458.3 + Time after variat. SCF: 176.4 + Time prior to 1st pass: 176.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7076071042 -4.59D+01 8.04D-05 3.12D-06 2462.1 - 3.99D-05 2.32D-06 - d= 0,ls=0.0,diis 2 -29.7076105307 -3.43D-06 1.23D-04 6.54D-07 2465.9 - 1.16D-05 4.29D-07 - d= 0,ls=0.0,diis 3 -29.7076092300 1.30D-06 6.11D-05 8.65D-07 2469.7 - 5.99D-06 3.61D-07 - d= 0,ls=0.0,diis 4 -29.7076107519 -1.52D-06 2.77D-05 3.48D-07 2473.4 - 3.07D-06 1.47D-07 - d= 0,ls=0.0,diis 5 -29.7076117152 -9.63D-07 5.51D-06 9.47D-09 2477.2 - 1.46D-06 6.66D-09 + d= 0,ls=0.0,diis 1 -29.7075951238 -4.59D+01 1.38D-04 4.16D-05 176.6 + 1.07D-04 4.05D-05 + d= 0,ls=0.0,diis 2 -29.7076173925 -2.23D-05 9.99D-05 9.71D-06 176.8 + 3.94D-05 9.89D-06 + d= 0,ls=0.0,diis 3 -29.7076262222 -8.83D-06 6.40D-05 1.50D-06 177.0 + 1.23D-05 1.27D-06 + d= 0,ls=0.0,diis 4 -29.7076269750 -7.53D-07 4.58D-05 6.68D-07 177.3 + 5.51D-06 3.02D-07 + d= 0,ls=0.0,diis 5 -29.7076282827 -1.31D-06 1.93D-05 1.96D-07 177.5 + 2.78D-06 9.02D-08 + d= 0,ls=0.0,diis 6 -29.7076288432 -5.60D-07 3.66D-06 3.70D-09 177.7 + 7.04D-07 1.71D-09 - Total DFT energy = -29.707611715225 - One electron energy = -71.118554244479 - Coulomb energy = 31.078174387250 - Exchange-Corr. energy = -5.832137987066 - Nuclear repulsion energy = 16.164906129070 + Total DFT energy = -29.707628843222 + One electron energy = -71.180116946541 + Coulomb energy = 31.111427712419 + Exchange-Corr. energy = -5.833161289687 + Nuclear repulsion energy = 16.194221680586 - Numeric. integr. density = 14.999999445239 + Numeric. integr. density = 14.999995799818 - Total iterative time = 18.9s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782642D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782211D+00 + MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587362 5 Li s 61 0.435999 5 Li s + 60 0.587312 5 Li s 61 0.436063 5 Li s + 65 0.087429 5 Li s 73 -0.054343 5 Li s + 88 -0.037746 5 Li dzz 131 0.037325 7 Li s + 83 -0.036751 5 Li dxx 86 -0.035196 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782382D+00 - MO Center= -2.9D+00, -5.6D-01, 1.4D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782162D+00 + MO Center= -2.8D+00, -5.5D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587315 7 Li s 119 0.436029 7 Li s + 118 0.587306 7 Li s 119 0.436072 7 Li s + 123 0.087370 7 Li s 131 -0.054687 7 Li s + 73 0.037696 5 Li s 141 -0.037662 7 Li dxx + 146 -0.036799 7 Li dzz 144 -0.035152 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773576D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771149D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587366 6 Li s 90 0.435221 6 Li s + 89 0.587345 6 Li s 90 0.435283 6 Li s + 94 0.081834 6 Li s 112 -0.040379 6 Li dxx + 117 -0.040364 6 Li dzz 115 -0.035110 6 Li dyy + 102 -0.032226 6 Li s 73 0.026666 5 Li s + 131 0.026560 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.748881D+00 - MO Center= -9.9D-01, -1.7D+00, -9.8D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750558D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588087 1 Li s 2 0.431127 1 Li s + 1 0.588171 1 Li s 2 0.430862 1 Li s + 6 0.112185 1 Li s 14 -0.054730 1 Li s + 24 -0.049499 1 Li dxx 29 -0.049537 1 Li dzz + 27 -0.044200 1 Li dyy 10 0.033999 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.493530D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.482364D-01 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246746 3 H s 148 0.246629 8 H s - 42 0.193718 3 H s 149 0.189662 8 H s - 40 0.181780 3 H s 147 0.181873 8 H s + 41 0.247065 3 H s 148 0.246688 8 H s + 42 0.192008 3 H s 149 0.191970 8 H s + 40 0.181438 3 H s 147 0.181674 8 H s + 14 -0.091489 1 Li s 10 -0.047365 1 Li s + 131 0.043695 7 Li s 73 0.043137 5 Li s - Vector 6 Occ=1.000000D+00 E=-2.914343D-01 - MO Center= -1.2D-02, -1.3D+00, 5.4D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.918101D-01 + MO Center= 2.1D-02, -1.3D+00, 2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.267670 2 H s 52 0.258984 4 H s - 94 0.237631 6 Li s 6 0.196307 1 Li s - 31 0.170986 2 H s 51 0.165168 4 H s + 32 0.267600 2 H s 52 0.266500 4 H s + 94 0.227474 6 Li s 6 0.197948 1 Li s + 31 0.168480 2 H s 51 0.167585 4 H s + 30 0.113336 2 H s 50 0.112746 4 H s + 123 0.107995 7 Li s 65 0.107186 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.632553D-01 - MO Center= 4.9D-02, -1.3D+00, -1.6D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.632675D-01 + MO Center= 3.2D-02, -1.3D+00, 1.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.323342 4 H s 32 0.314973 2 H s - 51 -0.190094 4 H s 31 0.185370 2 H s - 65 -0.155956 5 Li s 123 0.152891 7 Li s + 32 0.318326 2 H s 52 -0.319850 4 H s + 31 0.187400 2 H s 51 -0.188096 4 H s + 65 -0.154338 5 Li s 123 0.153930 7 Li s + 30 0.122779 2 H s 50 -0.123255 4 H s + 73 0.071106 5 Li s 131 -0.071343 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.656607D-01 - MO Center= -1.5D+00, -7.5D-01, -1.5D+00, r^2= 9.5D+00 + Vector 8 Occ=1.000000D+00 E=-1.664141D-01 + MO Center= -1.5D+00, -6.5D-01, -1.5D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.326646 1 Li s 102 -0.307478 6 Li s - 65 0.229353 5 Li s 14 0.226438 1 Li s - 123 0.220692 7 Li s 6 0.208404 1 Li s - 98 -0.202368 6 Li s 94 -0.150915 6 Li s + 10 0.308898 1 Li s 102 -0.289232 6 Li s + 6 0.231347 1 Li s 14 0.226825 1 Li s + 65 0.218836 5 Li s 123 0.218012 7 Li s + 98 -0.196008 6 Li s 7 -0.142082 1 Li px + 66 -0.142017 5 Li px 126 -0.140157 7 Li pz - Vector 9 Occ=0.000000D+00 E=-1.451249D-01 - MO Center= -1.5D+00, -3.7D-01, -1.3D+00, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.455301D-01 + MO Center= -1.4D+00, -3.2D-01, -1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.517171 7 Li s 73 0.510027 5 Li s - 123 -0.315911 7 Li s 127 -0.316123 7 Li s - 65 0.313014 5 Li s 69 0.307022 5 Li s - 124 0.162409 7 Li px 68 -0.158816 5 Li pz - 17 0.152467 1 Li pz + 73 0.482974 5 Li s 131 -0.484178 7 Li s + 65 0.311910 5 Li s 123 -0.312137 7 Li s + 69 0.298976 5 Li s 127 -0.299378 7 Li s + 124 0.158183 7 Li px 68 -0.156085 5 Li pz + 33 0.142098 2 H s 53 -0.141928 4 H s - Vector 10 Occ=0.000000D+00 E=-1.305261D-01 - MO Center= 5.0D-01, -5.0D-01, 5.6D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.309473D-01 + MO Center= 5.9D-01, -5.4D-01, 5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.730701 6 Li s 127 0.340111 7 Li s - 69 0.332828 5 Li s 14 -0.284779 1 Li s - 10 -0.258326 1 Li s 94 0.253656 6 Li s - 6 -0.239951 1 Li s 98 0.227277 6 Li s - 101 0.153374 6 Li pz + 102 0.727075 6 Li s 14 -0.383143 1 Li s + 69 0.345591 5 Li s 127 0.345332 7 Li s + 98 0.268668 6 Li s 10 -0.249823 1 Li s + 94 0.240469 6 Li s 6 -0.231249 1 Li s + 130 0.153498 7 Li pz 70 0.152087 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.215143D-01 - MO Center= -1.7D-01, -2.4D+00, -1.8D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.212347D-01 + MO Center= -2.5D-01, -2.3D+00, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.845254 1 Li s 73 -0.963872 5 Li s - 131 -0.927119 7 Li s 98 0.457768 6 Li s - 102 0.277736 6 Li s 16 0.208983 1 Li py - 76 -0.185508 5 Li pz 53 -0.182413 4 H s - 33 -0.177962 2 H s 132 -0.177251 7 Li px + 14 1.777071 1 Li s 73 -0.890310 5 Li s + 131 -0.878114 7 Li s 98 0.446624 6 Li s + 102 0.217608 6 Li s 100 -0.174821 6 Li py + 33 -0.173853 2 H s 53 -0.173255 4 H s + 76 -0.170166 5 Li pz 16 0.167292 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.152753D-01 - MO Center= 4.2D-01, -7.9D-01, 4.1D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.156663D-01 + MO Center= 4.9D-01, -8.3D-01, 4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.472166 6 Li s 73 -0.597722 5 Li s - 131 -0.560791 7 Li s 14 -0.286485 1 Li s - 101 0.283722 6 Li pz 10 0.281818 1 Li s - 99 0.278260 6 Li px 94 0.252780 6 Li s - 103 -0.196172 6 Li px 105 -0.192691 6 Li pz + 102 1.499353 6 Li s 73 -0.694462 5 Li s + 131 -0.691532 7 Li s 99 0.263938 6 Li px + 101 0.262081 6 Li pz 94 0.236700 6 Li s + 10 0.232626 1 Li s 98 0.226484 6 Li s + 103 -0.201803 6 Li px 105 -0.197645 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.119522D-01 - MO Center= 2.4D-01, -4.5D-01, 1.9D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.129651D-01 + MO Center= 2.5D-01, -5.0D-01, 2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.149688 7 Li s 73 2.103610 5 Li s - 17 0.743728 1 Li pz 15 -0.726956 1 Li px - 33 0.446830 2 H s 53 -0.443301 4 H s - 130 -0.333500 7 Li pz 70 0.327868 5 Li px - 132 -0.324792 7 Li px 76 0.318697 5 Li pz + 131 -2.072261 7 Li s 73 2.061640 5 Li s + 17 0.717565 1 Li pz 15 -0.704976 1 Li px + 33 0.452298 2 H s 53 -0.454102 4 H s + 70 0.345546 5 Li px 130 -0.345627 7 Li pz + 76 0.288906 5 Li pz 132 -0.287306 7 Li px - Vector 14 Occ=0.000000D+00 E=-9.548042D-02 - MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.547434D-02 + MO Center= -6.7D-01, -1.4D+00, -6.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.514953 7 Li s 73 0.499761 5 Li s - 129 -0.429295 7 Li py 71 0.420873 5 Li py - 17 0.305255 1 Li pz 15 -0.296694 1 Li px - 101 0.163962 6 Li pz 99 -0.160817 6 Li px - 133 -0.159613 7 Li py 75 0.157074 5 Li py + 71 0.447086 5 Li py 129 -0.448325 7 Li py + 131 -0.418484 7 Li s 73 0.415312 5 Li s + 17 0.259034 1 Li pz 15 -0.254549 1 Li px + 75 0.176171 5 Li py 133 -0.176764 7 Li py + 101 0.151766 6 Li pz 99 -0.150859 6 Li px - Vector 15 Occ=0.000000D+00 E=-9.082776D-02 - MO Center= 5.7D-01, -6.9D-01, 5.5D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.054268D-02 + MO Center= 6.3D-01, -7.3D-01, 6.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.615952 1 Li s 102 -2.577283 6 Li s - 100 -0.612423 6 Li py 43 0.580566 3 H s - 150 -0.562985 8 H s 104 -0.504558 6 Li py - 15 0.470186 1 Li px 17 0.445835 1 Li pz - 103 0.400707 6 Li px 105 0.395247 6 Li pz + 14 2.558306 1 Li s 102 -2.417322 6 Li s + 100 -0.639616 6 Li py 43 0.587583 3 H s + 150 -0.587382 8 H s 104 -0.562598 6 Li py + 15 0.444743 1 Li px 17 0.431824 1 Li pz + 103 0.380125 6 Li px 105 0.371579 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.237858D-02 - MO Center= -3.3D-02, -5.9D-01, -5.8D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.183297D-02 + MO Center= 4.5D-03, -7.4D-01, -8.0D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.663084 1 Li s 102 -0.579796 6 Li s - 53 -0.559015 4 H s 33 -0.546868 2 H s - 73 0.491487 5 Li s 131 0.468380 7 Li s - 98 -0.463950 6 Li s 128 0.389565 7 Li px - 72 0.382864 5 Li pz 100 -0.307422 6 Li py + 14 1.043802 1 Li s 102 -0.678130 6 Li s + 53 -0.601777 4 H s 33 -0.593482 2 H s + 72 0.384408 5 Li pz 128 0.385124 7 Li px + 98 -0.364021 6 Li s 73 0.350850 5 Li s + 131 0.347539 7 Li s 100 -0.327372 6 Li py - Vector 17 Occ=0.000000D+00 E=-7.843743D-02 - MO Center= -3.8D-01, -1.3D-01, -4.3D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.845719D-02 + MO Center= -5.7D-01, -2.3D-04, -5.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.816702 1 Li s 127 -0.802024 7 Li s - 69 -0.775303 5 Li s 53 0.694144 4 H s - 102 -0.681740 6 Li s 33 0.639841 2 H s - 12 -0.598715 1 Li py 16 -0.593915 1 Li py - 104 0.590456 6 Li py 150 0.482982 8 H s + 14 1.080087 1 Li s 102 -0.876506 6 Li s + 127 -0.822475 7 Li s 69 -0.813800 5 Li s + 33 0.666204 2 H s 53 0.664665 4 H s + 12 -0.620894 1 Li py 16 -0.548285 1 Li py + 104 0.474415 6 Li py 128 -0.456003 7 Li px - Vector 18 Occ=0.000000D+00 E=-7.590776D-02 - MO Center= 7.2D-01, -1.0D+00, 7.6D-01, r^2= 3.7D+01 + Vector 18 Occ=0.000000D+00 E=-7.601235D-02 + MO Center= 7.7D-01, -1.1D+00, 7.5D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.505872 2 H s 53 -1.442476 4 H s - 101 -0.758504 6 Li pz 99 0.752799 6 Li px - 105 -0.610251 6 Li pz 103 0.605364 6 Li px - 128 -0.533724 7 Li px 131 0.535688 7 Li s - 72 0.500770 5 Li pz 127 -0.454772 7 Li s + 33 1.545868 2 H s 53 -1.538143 4 H s + 101 -0.774661 6 Li pz 99 0.764331 6 Li px + 131 0.738677 7 Li s 73 -0.708314 5 Li s + 105 -0.586679 6 Li pz 103 0.578020 6 Li px + 72 0.535254 5 Li pz 128 -0.530668 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.149267D-02 - MO Center= -9.3D-01, -1.6D+00, -8.9D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.136723D-02 + MO Center= -1.2D+00, -1.1D+00, -1.2D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.802492 1 Li s 102 -7.026342 6 Li s - 103 1.024126 6 Li px 105 0.998005 6 Li pz - 98 0.825452 6 Li s 15 0.721077 1 Li px - 17 0.710808 1 Li pz 150 -0.661691 8 H s - 131 -0.647841 7 Li s 10 -0.634623 1 Li s + 14 7.717748 1 Li s 102 -7.298195 6 Li s + 103 1.101683 6 Li px 105 1.086960 6 Li pz + 150 -0.809238 8 H s 15 0.631266 1 Li px + 17 0.616483 1 Li pz 43 0.615376 3 H s + 16 0.588435 1 Li py 98 0.588518 6 Li s - Vector 20 Occ=0.000000D+00 E=-7.027661D-02 - MO Center= -1.2D+00, -1.6D-01, -1.2D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.058492D-02 + MO Center= -9.0D-01, -5.2D-01, -8.9D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.752807 1 Li s 131 -4.866730 7 Li s - 73 -4.735547 5 Li s 102 2.179256 6 Li s - 53 -0.981770 4 H s 33 -0.943643 2 H s - 132 -0.911198 7 Li px 76 -0.896513 5 Li pz - 98 0.896083 6 Li s 43 -0.836818 3 H s + 14 7.689112 1 Li s 73 -4.750204 5 Li s + 131 -4.763551 7 Li s 102 1.431519 6 Li s + 53 -1.154905 4 H s 98 1.155150 6 Li s + 33 -1.142161 2 H s 76 -0.925686 5 Li pz + 132 -0.920467 7 Li px 15 0.795987 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.701500D-02 - MO Center= 6.3D-01, -1.8D+00, 8.3D-01, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.680742D-02 + MO Center= 5.8D-01, -1.8D+00, 6.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.496206 6 Li s 98 -1.133290 6 Li s - 150 0.702911 8 H s 127 -0.628900 7 Li s - 13 0.606778 1 Li pz 43 -0.595299 3 H s - 11 0.582133 1 Li px 10 0.556118 1 Li s - 76 -0.546160 5 Li pz 73 -0.531978 5 Li s + 102 2.702415 6 Li s 14 -1.779036 1 Li s + 98 -1.092241 6 Li s 127 -0.679532 7 Li s + 69 -0.632797 5 Li s 150 0.615828 8 H s + 13 0.567228 1 Li pz 11 0.560095 1 Li px + 10 0.551322 1 Li s 12 0.530281 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.589292D-02 - MO Center= -2.2D+00, 1.1D+00, -2.4D+00, r^2= 5.4D+01 + Vector 22 Occ=0.000000D+00 E=-6.592669D-02 + MO Center= -2.2D+00, 1.2D+00, -2.2D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.749303 5 Li s 131 -2.738533 7 Li s - 69 -1.373747 5 Li s 127 1.304368 7 Li s - 74 -0.627963 5 Li px 134 0.582224 7 Li pz - 11 0.309131 1 Li px 53 0.269350 4 H s - 33 -0.262967 2 H s 13 -0.259513 1 Li pz + 73 3.292917 5 Li s 131 -3.280593 7 Li s + 69 -1.342597 5 Li s 127 1.319071 7 Li s + 74 -0.717004 5 Li px 134 0.702305 7 Li pz + 53 0.310119 4 H s 132 -0.311395 7 Li px + 76 0.309496 5 Li pz 33 -0.307704 2 H s - Vector 23 Occ=0.000000D+00 E=-6.304181D-02 - MO Center= -1.6D-01, 1.4D-01, -8.8D-02, r^2= 4.7D+01 + Vector 23 Occ=0.000000D+00 E=-6.266735D-02 + MO Center= 6.4D-03, 1.2D-01, 4.4D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.414210 6 Li pz 103 1.405533 6 Li px - 73 -1.184643 5 Li s 76 -1.063739 5 Li pz - 132 1.018569 7 Li px 15 -1.004210 1 Li px - 17 1.005734 1 Li pz 134 0.980038 7 Li pz - 74 -0.885953 5 Li px 131 0.830157 7 Li s + 105 -1.453975 6 Li pz 103 1.424121 6 Li px + 73 -1.048337 5 Li s 76 -1.036981 5 Li pz + 132 1.037210 7 Li px 15 -1.008884 1 Li px + 17 1.009226 1 Li pz 134 0.982680 7 Li pz + 74 -0.963998 5 Li px 131 0.958731 7 Li s - Vector 24 Occ=0.000000D+00 E=-6.065733D-02 - MO Center= -1.0D+00, 5.1D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.021641D-02 + MO Center= -9.9D-01, 4.7D-01, -1.0D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.411648 1 Li s 131 -5.786632 7 Li s - 73 -5.622884 5 Li s 10 3.310758 1 Li s - 102 1.885696 6 Li s 132 -1.680506 7 Li px - 76 -1.619426 5 Li pz 134 1.453521 7 Li pz - 74 1.441872 5 Li px 127 -1.177418 7 Li s + 14 7.685063 1 Li s 131 -4.720120 7 Li s + 73 -4.692420 5 Li s 10 3.433277 1 Li s + 102 1.519669 6 Li s 76 -1.493448 5 Li pz + 132 -1.491534 7 Li px 134 1.256562 7 Li pz + 74 1.243484 5 Li px 69 -1.187778 5 Li s - Vector 25 Occ=0.000000D+00 E=-5.765990D-02 - MO Center= -7.3D-01, -1.6D+00, -7.0D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.750599D-02 + MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.750736 6 Li s 131 -7.749759 7 Li s - 73 -7.668131 5 Li s 14 7.474652 1 Li s - 15 -2.126814 1 Li px 17 -2.120356 1 Li pz - 74 1.639309 5 Li px 134 1.633857 7 Li pz - 16 1.415364 1 Li py 132 -1.071962 7 Li px + 14 8.671856 1 Li s 73 -7.480566 5 Li s + 131 -7.482760 7 Li s 102 6.121300 6 Li s + 134 1.622337 7 Li pz 74 1.609752 5 Li px + 15 -1.594221 1 Li px 17 -1.567910 1 Li pz + 16 1.193977 1 Li py 76 -1.068124 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.485675D-02 - MO Center= 4.7D-01, -4.8D-01, 4.8D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.511771D-02 + MO Center= 9.4D-03, -3.2D-01, 2.2D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.982605 6 Li s 14 -15.182462 1 Li s - 105 -4.178270 6 Li pz 103 -4.150439 6 Li px - 131 -3.992736 7 Li s 15 -3.610383 1 Li px - 73 -3.581245 5 Li s 17 -3.226921 1 Li pz - 10 -3.199578 1 Li s 98 2.707162 6 Li s + 102 22.795456 6 Li s 14 -13.803919 1 Li s + 131 -4.484880 7 Li s 73 -4.371299 5 Li s + 103 -4.063254 6 Li px 105 -4.022670 6 Li pz + 15 -3.448516 1 Li px 17 -3.296377 1 Li pz + 10 -2.989004 1 Li s 98 2.797263 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.390171D-02 - MO Center= -1.0D+00, -3.2D+00, -1.1D+00, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.337374D-02 + MO Center= -1.1D+00, -3.1D+00, -1.1D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.617714 5 Li s 17 -4.580100 1 Li pz - 131 4.503708 7 Li s 15 4.375947 1 Li px - 103 -1.719742 6 Li px 105 1.563920 6 Li pz - 74 1.042856 5 Li px 134 -1.047854 7 Li pz - 72 0.742210 5 Li pz 128 -0.744729 7 Li px + 17 -4.571400 1 Li pz 15 4.451084 1 Li px + 73 -4.406283 5 Li s 131 4.304829 7 Li s + 103 -1.756808 6 Li px 105 1.724966 6 Li pz + 74 1.129875 5 Li px 134 -1.107087 7 Li pz + 127 -0.950110 7 Li s 69 0.944034 5 Li s - Vector 28 Occ=0.000000D+00 E=-5.075259D-02 - MO Center= -2.0D-02, -1.5D+00, -1.0D-01, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.021529D-02 + MO Center= -1.2D-01, -1.5D+00, -1.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.218106 1 Li pz 73 -5.199420 5 Li s - 15 4.956765 1 Li px 131 4.980701 7 Li s - 75 1.664933 5 Li py 133 -1.670133 7 Li py - 103 -1.387092 6 Li px 105 1.232201 6 Li pz - 132 -0.962452 7 Li px 76 0.937691 5 Li pz + 73 -5.271865 5 Li s 17 -5.194260 1 Li pz + 131 5.105822 7 Li s 15 5.039526 1 Li px + 133 -1.569382 7 Li py 75 1.557108 5 Li py + 103 -1.325751 6 Li px 105 1.259914 6 Li pz + 132 -1.106197 7 Li px 76 1.075284 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.720591D-02 - MO Center= -1.7D-01, -1.3D+00, -2.0D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.634189D-02 + MO Center= -1.3D-01, -1.6D+00, -1.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.355191 6 Li s 131 -5.786774 7 Li s - 73 -5.631901 5 Li s 132 -2.048923 7 Li px - 76 -2.021826 5 Li pz 103 -1.608362 6 Li px - 98 1.589163 6 Li s 105 -1.548635 6 Li pz - 104 -1.195260 6 Li py 16 1.165618 1 Li py + 102 8.877108 6 Li s 73 -5.798982 5 Li s + 131 -5.724891 7 Li s 14 2.720261 1 Li s + 76 -1.947502 5 Li pz 132 -1.953566 7 Li px + 98 1.485458 6 Li s 16 1.463630 1 Li py + 103 -1.305631 6 Li px 105 -1.276931 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.403496D-02 - MO Center= -6.9D-01, -2.0D+00, -6.8D-01, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.341485D-02 + MO Center= -6.4D-01, -1.8D+00, -6.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.304263 1 Li s 102 -14.081017 6 Li s - 73 -9.380286 5 Li s 131 -9.143848 7 Li s - 16 5.883499 1 Li py 15 3.846955 1 Li px - 17 3.717961 1 Li pz 103 2.338189 6 Li px - 105 2.290130 6 Li pz 10 2.044499 1 Li s + 14 35.320070 1 Li s 131 -12.022927 7 Li s + 73 -11.943178 5 Li s 102 -10.600665 6 Li s + 16 5.859934 1 Li py 15 3.754153 1 Li px + 17 3.769632 1 Li pz 76 -2.154798 5 Li pz + 132 -2.115103 7 Li px 10 1.994530 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.749311D-02 - MO Center= 5.2D-01, -1.6D+00, -2.4D-01, r^2= 7.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.663193D-02 + MO Center= 9.0D-02, -1.5D+00, 2.7D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.537669 6 Li s 131 -7.941549 7 Li s - 17 3.145537 1 Li pz 132 -2.914929 7 Li px - 104 2.581107 6 Li py 14 -2.056143 1 Li s - 76 -1.968306 5 Li pz 74 -1.838714 5 Li px - 16 -1.751892 1 Li py 10 1.646815 1 Li s + 102 8.264782 6 Li s 14 -5.201450 1 Li s + 104 2.490784 6 Li py 132 -2.276608 7 Li px + 76 -2.213520 5 Li pz 16 -2.137981 1 Li py + 131 -1.968794 7 Li s 74 -1.620056 5 Li px + 134 -1.477723 7 Li pz 98 -1.465727 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.703760D-02 - MO Center= -8.4D-01, -1.6D+00, -2.0D-01, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.514643D-02 + MO Center= -5.6D-01, -1.3D+00, -5.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.278001 5 Li s 131 -44.224832 7 Li s - 15 -18.634112 1 Li px 17 18.631895 1 Li pz - 134 7.164678 7 Li pz 74 -6.654863 5 Li px - 75 -5.269294 5 Li py 133 5.216358 7 Li py - 76 4.970207 5 Li pz 132 -4.428668 7 Li px + 73 45.745905 5 Li s 131 -45.784109 7 Li s + 17 19.700685 1 Li pz 15 -19.450412 1 Li px + 134 7.811858 7 Li pz 74 -7.689339 5 Li px + 75 -4.995001 5 Li py 133 4.947042 7 Li py + 76 4.110187 5 Li pz 132 -3.981523 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.310003D-02 - MO Center= -6.1D-01, -1.7D+00, -1.1D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.292121D-02 + MO Center= -7.6D-01, -1.7D+00, -7.5D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 73.884789 1 Li s 73 -30.507992 5 Li s - 131 -29.814024 7 Li s 102 -12.327535 6 Li s - 16 7.224931 1 Li py 74 6.320927 5 Li px - 134 6.003819 7 Li pz 76 -4.793107 5 Li pz - 132 -4.668159 7 Li px 15 3.726909 1 Li px + 14 66.002640 1 Li s 73 -30.880216 5 Li s + 131 -30.889962 7 Li s 134 6.286385 7 Li pz + 74 6.188495 5 Li px 16 5.853676 1 Li py + 76 -4.950429 5 Li pz 132 -4.847211 7 Li px + 102 -3.138131 6 Li s 10 3.074682 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.281366D-02 - MO Center= 1.7D+00, -1.7D+00, 1.9D+00, r^2= 6.7D+01 + Vector 34 Occ=0.000000D+00 E=-3.177825D-02 + MO Center= 1.9D+00, -1.8D+00, 1.9D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.969091 5 Li s 14 -4.469667 1 Li s - 103 -4.280979 6 Li px 105 4.121388 6 Li pz - 134 -2.455820 7 Li pz 74 1.726880 5 Li px - 76 1.535977 5 Li pz 33 1.405130 2 H s - 131 -1.361818 7 Li s 101 -1.291689 6 Li pz + 105 -4.051631 6 Li pz 103 4.025798 6 Li px + 74 -2.579215 5 Li px 134 2.561210 7 Li pz + 17 2.280224 1 Li pz 15 -2.228020 1 Li px + 33 -1.542024 2 H s 53 1.533704 4 H s + 101 1.372486 6 Li pz 99 -1.349489 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.932115D-02 - MO Center= -5.5D-01, -8.0D-01, -9.3D-01, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.917578D-02 + MO Center= -1.2D+00, -8.9D-01, -1.2D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -43.921253 6 Li s 14 42.865260 1 Li s - 17 9.237687 1 Li pz 105 7.823064 6 Li pz - 103 7.104189 6 Li px 15 6.064764 1 Li px - 73 5.725198 5 Li s 131 -4.553926 7 Li s - 10 2.184562 1 Li s 127 -1.960948 7 Li s + 14 48.589521 1 Li s 102 -38.189367 6 Li s + 15 7.838021 1 Li px 17 7.412346 1 Li pz + 103 6.681722 6 Li px 105 6.457865 6 Li pz + 73 -5.619416 5 Li s 131 -4.518412 7 Li s + 69 -2.342762 5 Li s 127 -2.320247 7 Li s - Vector 36 Occ=0.000000D+00 E=-2.881179D-02 - MO Center= -1.8D+00, 2.5D-01, -1.3D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.877790D-02 + MO Center= -1.6D+00, 3.5D-02, -1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.768073 7 Li s 73 34.225037 5 Li s - 15 -11.368668 1 Li px 17 9.644799 1 Li pz - 132 -7.142092 7 Li px 76 6.749235 5 Li pz - 102 6.549115 6 Li s 14 -5.019195 1 Li s - 103 -4.294191 6 Li px 134 4.208550 7 Li pz + 131 -40.630081 7 Li s 73 40.221708 5 Li s + 17 12.616347 1 Li pz 15 -12.169072 1 Li px + 76 7.237567 5 Li pz 132 -7.245573 7 Li px + 134 4.996551 7 Li pz 74 -4.836673 5 Li px + 75 -4.213736 5 Li py 133 4.190535 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.560315D-02 - MO Center= 4.8D-01, -1.6D-01, 7.0D-01, r^2= 6.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.524177D-02 + MO Center= 6.3D-01, -1.7D-01, 6.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.417219 6 Li s 14 -9.010930 1 Li s - 10 8.538347 1 Li s 73 -6.096139 5 Li s - 131 -4.696136 7 Li s 105 -3.892588 6 Li pz - 103 -3.826058 6 Li px 127 -3.526268 7 Li s - 69 -3.366399 5 Li s 98 -3.297321 6 Li s + 102 -21.294443 6 Li s 14 20.517293 1 Li s + 10 -8.375791 1 Li s 103 4.147640 6 Li px + 105 4.126504 6 Li pz 17 3.296858 1 Li pz + 15 3.241714 1 Li px 127 3.236359 7 Li s + 69 3.208284 5 Li s 98 2.878823 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.233847D-02 - MO Center= -1.1D+00, -1.5D-02, -1.1D+00, r^2= 5.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.163899D-02 + MO Center= 1.4D-02, -7.7D-01, 1.6D-04, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.184353 1 Li s 73 -20.000858 5 Li s - 102 19.301928 6 Li s 131 -18.925785 7 Li s - 10 -6.446491 1 Li s 76 -4.610864 5 Li pz - 132 -4.331644 7 Li px 98 3.704836 6 Li s - 16 3.546995 1 Li py 105 -3.268763 6 Li pz + 102 27.849311 6 Li s 73 -20.066254 5 Li s + 131 -19.398866 7 Li s 14 12.567082 1 Li s + 103 -5.370600 6 Li px 105 -5.336040 6 Li pz + 10 -4.965721 1 Li s 76 -4.439282 5 Li pz + 132 -4.284807 7 Li px 16 3.556468 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.158838D-02 - MO Center= 1.2D+00, -1.0D+00, 1.3D+00, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.075277D-02 + MO Center= 9.5D-01, -2.0D-01, 9.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.404015 1 Li s 73 -7.322629 5 Li s - 131 -7.260329 7 Li s 98 -6.436238 6 Li s - 53 3.924995 4 H s 33 3.845534 2 H s - 16 3.091780 1 Li py 101 2.423520 6 Li pz - 99 2.366720 6 Li px 15 1.639283 1 Li px + 102 16.684606 6 Li s 14 -14.489929 1 Li s + 98 7.954202 6 Li s 10 -3.585500 1 Li s + 99 -3.228961 6 Li px 101 -3.188350 6 Li pz + 53 -2.802599 4 H s 33 -2.770996 2 H s + 43 2.440667 3 H s 17 -2.399327 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.721590D-02 - MO Center= -3.9D-01, 1.1D+00, -4.2D-01, r^2= 6.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.683003D-02 + MO Center= -2.6D-01, 1.1D+00, -2.3D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.191328 7 Li s 73 17.845108 5 Li s - 17 8.098276 1 Li pz 15 -7.966924 1 Li px - 69 -6.233109 5 Li s 127 6.172998 7 Li s - 11 4.412015 1 Li px 13 -4.399831 1 Li pz - 134 3.374349 7 Li pz 74 -3.203707 5 Li px + 131 -16.934674 7 Li s 73 16.519458 5 Li s + 17 7.270257 1 Li pz 15 -7.157759 1 Li px + 69 -6.512442 5 Li s 127 6.504983 7 Li s + 13 -4.430560 1 Li pz 11 4.355150 1 Li px + 134 3.477037 7 Li pz 74 -3.349870 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.426835D-02 - MO Center= 1.2D+00, 1.6D+00, 1.2D+00, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.459904D-02 + MO Center= 8.3D-01, 1.6D+00, 8.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.282548 1 Li s 102 -18.956158 6 Li s - 73 -7.122703 5 Li s 131 -6.927468 7 Li s - 98 -4.210926 6 Li s 16 4.145628 1 Li py - 10 3.720387 1 Li s 103 3.258784 6 Li px - 105 3.234830 6 Li pz 74 2.570056 5 Li px + 14 35.597214 1 Li s 102 -12.351608 6 Li s + 73 -12.005096 5 Li s 131 -11.892875 7 Li s + 16 4.416072 1 Li py 98 -3.351820 6 Li s + 74 3.268697 5 Li px 134 3.260195 7 Li pz + 10 2.412505 1 Li s 103 2.138482 6 Li px - Vector 42 Occ=0.000000D+00 E= 3.229064D-03 - MO Center= -2.0D-01, -5.0D-01, -1.8D-01, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 4.218431D-03 + MO Center= -5.6D-01, -1.8D+00, -7.5D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.158952 1 Li s 102 -8.202827 6 Li s - 73 -8.148741 5 Li s 15 3.770173 1 Li px - 69 3.538707 5 Li s 127 3.121171 7 Li s - 10 -2.314984 1 Li s 76 -1.945951 5 Li pz - 128 1.945473 7 Li px 72 1.765259 5 Li pz + 73 20.430097 5 Li s 131 -19.417693 7 Li s + 17 10.950806 1 Li pz 15 -8.966287 1 Li px + 102 -6.207764 6 Li s 14 4.436514 1 Li s + 33 -3.753731 2 H s 127 3.658961 7 Li s + 133 3.156451 7 Li py 74 -2.902742 5 Li px - Vector 43 Occ=0.000000D+00 E= 3.676304D-03 - MO Center= -3.4D-01, -2.0D+00, -3.5D-01, r^2= 4.6D+01 + Vector 43 Occ=0.000000D+00 E= 4.265954D-03 + MO Center= 2.4D-01, -1.2D+00, -2.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.006241 7 Li s 73 21.332001 5 Li s - 17 11.431506 1 Li pz 15 -10.475761 1 Li px - 133 3.267181 7 Li py 134 2.949770 7 Li pz - 75 -2.922633 5 Li py 74 -2.770987 5 Li px - 33 -2.726872 2 H s 14 2.433478 1 Li s + 102 11.433058 6 Li s 131 -11.221120 7 Li s + 73 9.638494 5 Li s 14 -8.428244 1 Li s + 15 -6.899076 1 Li px 69 -4.861807 5 Li s + 10 3.695850 1 Li s 17 3.581064 1 Li pz + 53 3.557967 4 H s 127 -3.273535 7 Li s - Vector 44 Occ=0.000000D+00 E= 6.914828D-03 - MO Center= 5.3D-01, -2.4D+00, 4.6D-01, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 6.336119D-03 + MO Center= 5.0D-02, -2.2D+00, 8.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.306528 6 Li s 14 15.371595 1 Li s - 131 -15.447230 7 Li s 73 -14.138228 5 Li s - 98 -7.049678 6 Li s 10 4.156398 1 Li s - 33 3.586305 2 H s 53 3.562566 4 H s - 69 -3.372565 5 Li s 127 -3.315385 7 Li s + 14 17.342367 1 Li s 131 -13.980591 7 Li s + 73 -13.714633 5 Li s 102 11.993352 6 Li s + 98 -6.578887 6 Li s 76 -3.311261 5 Li pz + 132 -3.284647 7 Li px 33 3.124086 2 H s + 53 3.097702 4 H s 10 2.493122 1 Li s - Vector 45 Occ=0.000000D+00 E= 1.132417D-02 - MO Center= 1.9D-02, 8.2D-01, 2.8D-02, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.126218D-02 + MO Center= 4.6D-02, 8.8D-01, 2.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.972521 1 Li s 102 -17.394121 6 Li s - 98 5.097940 6 Li s 10 -4.699791 1 Li s - 131 -4.069707 7 Li s 73 -3.771810 5 Li s - 103 3.391004 6 Li px 105 3.309884 6 Li pz - 17 2.647645 1 Li pz 15 2.538587 1 Li px + 14 26.830379 1 Li s 102 -12.931193 6 Li s + 73 -7.477821 5 Li s 131 -7.346679 7 Li s + 98 4.356521 6 Li s 10 -4.128519 1 Li s + 15 2.683755 1 Li px 103 2.693133 6 Li px + 105 2.645923 6 Li pz 17 2.594021 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.357243D-02 - MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 + Vector 46 Occ=0.000000D+00 E= 1.354150D-02 + MO Center= -1.2D+00, -2.4D+00, -1.2D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.121964 7 Li s 73 -1.622331 5 Li s - 13 -1.591371 1 Li pz 11 1.552138 1 Li px - 105 -1.536999 6 Li pz 103 1.470398 6 Li px - 15 -0.972042 1 Li px 17 0.939026 1 Li pz - 128 0.913598 7 Li px 72 -0.886162 5 Li pz + 73 2.367113 5 Li s 131 -2.342311 7 Li s + 13 1.952679 1 Li pz 11 -1.916405 1 Li px + 105 1.883408 6 Li pz 103 -1.821774 6 Li px + 33 -1.402280 2 H s 53 1.409187 4 H s + 15 1.282447 1 Li px 17 -1.272810 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.955304D-02 - MO Center= -1.1D+00, -7.5D-01, -8.8D-01, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.805395D-02 + MO Center= -2.4D-01, -1.3D+00, -2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.410883 1 Li s 73 -15.678083 5 Li s - 102 -8.058327 6 Li s 131 -6.238500 7 Li s - 15 5.152772 1 Li px 10 -4.935324 1 Li s - 16 4.130797 1 Li py 33 3.727350 2 H s - 76 -3.531345 5 Li pz 17 2.612951 1 Li pz + 131 -9.877384 7 Li s 73 9.527990 5 Li s + 33 -6.841934 2 H s 53 6.821705 4 H s + 127 3.399819 7 Li s 69 -3.376965 5 Li s + 17 2.257825 1 Li pz 15 -2.237188 1 Li px + 132 -1.916738 7 Li px 76 1.853215 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.968428D-02 - MO Center= -2.3D-01, -1.4D+00, -3.2D-01, r^2= 2.6D+01 + Vector 48 Occ=0.000000D+00 E= 1.968206D-02 + MO Center= -9.7D-01, -5.3D-01, -9.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 17.072306 7 Li s 14 -10.525878 1 Li s - 73 -8.829555 5 Li s 53 -6.938034 4 H s - 33 6.088786 2 H s 17 -4.529758 1 Li pz - 132 3.438805 7 Li px 69 3.206726 5 Li s - 127 -2.723493 7 Li s 105 -1.987232 6 Li pz + 14 31.556775 1 Li s 73 -11.536736 5 Li s + 131 -11.447271 7 Li s 102 -7.214500 6 Li s + 10 -5.427578 1 Li s 15 4.318683 1 Li px + 17 4.234106 1 Li pz 16 3.587361 1 Li py + 76 -2.809112 5 Li pz 132 -2.775610 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.690775D-02 - MO Center= -1.4D-01, -1.3D+00, -1.2D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.635682D-02 + MO Center= -8.8D-03, -1.2D+00, -4.4D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.718844 6 Li s 14 -17.809556 1 Li s - 98 -9.237432 6 Li s 73 -4.357021 5 Li s - 131 -4.358216 7 Li s 103 -4.064104 6 Li px - 10 4.039816 1 Li s 105 -3.898654 6 Li pz - 17 -3.299044 1 Li pz 15 -3.270557 1 Li px + 102 25.736432 6 Li s 14 -13.900076 1 Li s + 98 -9.907568 6 Li s 131 -6.250717 7 Li s + 73 -6.180146 5 Li s 10 4.191532 1 Li s + 103 -4.053097 6 Li px 105 -3.968435 6 Li pz + 15 -2.955308 1 Li px 69 2.939372 5 Li s - Vector 50 Occ=0.000000D+00 E= 2.726149D-02 - MO Center= -3.3D-01, -7.9D-01, -5.0D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.824804D-02 + MO Center= -2.9D-01, -7.9D-01, -3.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.940810 6 Li pz 105 1.944051 6 Li pz - 99 1.776317 6 Li px 103 -1.769865 6 Li px - 74 1.430467 5 Li px 134 -1.399445 7 Li pz - 72 -1.351680 5 Li pz 128 1.265208 7 Li px - 69 -1.244121 5 Li s 70 -1.024346 5 Li px + 105 1.994426 6 Li pz 103 -1.978569 6 Li px + 101 -1.927919 6 Li pz 99 1.872937 6 Li px + 74 1.470430 5 Li px 134 -1.444498 7 Li pz + 72 -1.381919 5 Li pz 128 1.375827 7 Li px + 69 -1.288097 5 Li s 127 1.266379 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.182273D-02 - MO Center= -3.3D-01, -7.1D-01, -3.6D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.229751D-02 + MO Center= -3.3D-01, -8.2D-01, -3.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.533640 1 Li s 73 -5.619242 5 Li s - 131 -5.091886 7 Li s 98 3.945132 6 Li s - 102 3.142449 6 Li s 10 -2.232200 1 Li s - 100 1.909502 6 Li py 43 1.680809 3 H s - 127 -1.681236 7 Li s 128 -1.661423 7 Li px + 14 5.060974 1 Li s 73 -5.042599 5 Li s + 131 -5.050022 7 Li s 102 4.760424 6 Li s + 98 3.518109 6 Li s 100 1.958003 6 Li py + 10 -1.866675 1 Li s 43 1.621356 3 H s + 72 -1.625013 5 Li pz 128 -1.622753 7 Li px - Vector 52 Occ=0.000000D+00 E= 3.898223D-02 - MO Center= -6.2D-01, -7.0D-01, -5.0D-01, r^2= 3.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.991955D-02 + MO Center= -5.6D-01, -5.9D-01, -5.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.480230 7 Li s 73 31.149696 5 Li s - 17 11.652107 1 Li pz 15 -11.133559 1 Li px - 69 -4.598863 5 Li s 127 4.531117 7 Li s - 132 -4.458571 7 Li px 76 4.350036 5 Li pz - 134 4.340937 7 Li pz 33 4.299917 2 H s + 131 -36.272898 7 Li s 73 35.993359 5 Li s + 17 13.043343 1 Li pz 15 -12.778035 1 Li px + 69 -5.154049 5 Li s 127 5.148512 7 Li s + 134 5.172790 7 Li pz 74 -5.028446 5 Li px + 76 4.644249 5 Li pz 132 -4.613161 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.162939D-02 - MO Center= -5.4D-01, -2.3D+00, -7.0D-01, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.207247D-02 + MO Center= -7.1D-01, -2.3D+00, -7.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.214709 1 Li s 73 -15.209463 5 Li s - 102 -13.644466 6 Li s 131 -12.652732 7 Li s - 53 4.240370 4 H s 10 -3.837992 1 Li s - 33 3.768641 2 H s 98 -3.437935 6 Li s - 16 3.206982 1 Li py 15 3.189628 1 Li px + 14 41.658086 1 Li s 73 -15.041270 5 Li s + 131 -14.494879 7 Li s 102 -11.456749 6 Li s + 10 -3.757607 1 Li s 53 3.395816 4 H s + 33 3.300226 2 H s 98 -3.133627 6 Li s + 15 3.049903 1 Li px 74 2.973078 5 Li px - Vector 54 Occ=0.000000D+00 E= 5.091038D-02 - MO Center= -9.6D-01, -7.5D-01, -9.6D-01, r^2= 2.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.025250D-02 + MO Center= -9.8D-01, -6.7D-01, -9.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.047290 1 Li s 73 6.948894 5 Li s - 14 -6.559887 1 Li s 102 -6.412472 6 Li s - 131 5.714745 7 Li s 98 4.324190 6 Li s - 69 -3.371675 5 Li s 12 3.149091 1 Li py - 33 -3.144690 2 H s 127 -3.012879 7 Li s + 14 10.596450 1 Li s 73 -7.817429 5 Li s + 131 -7.597299 7 Li s 10 -6.732935 1 Li s + 102 5.209414 6 Li s 98 -4.805640 6 Li s + 33 3.511661 2 H s 53 3.506035 4 H s + 12 -2.997670 1 Li py 69 2.932944 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.304664D-02 - MO Center= -1.6D-01, -1.7D+00, -1.9D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.271503D-02 + MO Center= -1.6D-01, -1.6D+00, -1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.174072 1 Li s 131 -10.055821 7 Li s - 73 -9.806470 5 Li s 10 -8.902186 1 Li s - 53 -6.769450 4 H s 33 -6.578252 2 H s - 98 5.004516 6 Li s 127 4.970800 7 Li s - 69 4.884049 5 Li s 6 1.936126 1 Li s + 14 20.728662 1 Li s 131 -9.900920 7 Li s + 73 -9.822094 5 Li s 10 -8.718731 1 Li s + 53 -6.816761 4 H s 33 -6.695346 2 H s + 69 4.979442 5 Li s 127 4.967615 7 Li s + 98 4.827133 6 Li s 134 1.945027 7 Li pz - Vector 56 Occ=0.000000D+00 E= 5.721688D-02 - MO Center= 1.8D-02, -5.9D-01, 3.8D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 5.710726D-02 + MO Center= 1.2D-01, -7.4D-01, 1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.779263 7 Li s 73 10.386491 5 Li s - 53 4.850405 4 H s 127 4.575947 7 Li s - 69 -4.347770 5 Li s 33 -4.287235 2 H s - 15 -2.884219 1 Li px 17 2.847729 1 Li pz - 132 -2.371649 7 Li px 76 2.327068 5 Li pz + 131 -9.108743 7 Li s 73 8.963607 5 Li s + 53 4.807047 4 H s 33 -4.765576 2 H s + 127 3.916060 7 Li s 69 -3.862149 5 Li s + 17 2.211373 1 Li pz 15 -2.184599 1 Li px + 76 2.094829 5 Li pz 132 -2.100181 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.678073D-02 - MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 7.442230D-02 + MO Center= -7.4D-01, -1.4D+00, -7.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.873472 6 Li s 33 6.811970 2 H s - 53 6.791490 4 H s 10 -5.729469 1 Li s - 14 -5.633485 1 Li s 13 -2.713214 1 Li pz - 11 -2.642876 1 Li px 69 -2.318933 5 Li s - 127 -2.327224 7 Li s 105 -1.659951 6 Li pz + 33 7.264694 2 H s 53 7.276411 4 H s + 10 -5.832572 1 Li s 102 5.768953 6 Li s + 14 -4.207122 1 Li s 11 -2.607262 1 Li px + 13 -2.562736 1 Li pz 127 -2.048194 7 Li s + 69 -2.027732 5 Li s 94 -1.436131 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.008686D-02 - MO Center= -8.3D-01, -1.2D+00, -8.0D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.982185D-02 + MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.413907 5 Li s 131 -6.430059 7 Li s - 127 5.463233 7 Li s 69 -5.412654 5 Li s - 13 -4.057334 1 Li pz 11 4.001636 1 Li px - 17 3.649630 1 Li pz 15 -3.334246 1 Li px - 130 -1.965981 7 Li pz 70 1.924715 5 Li px + 102 17.840091 6 Li s 14 -8.526478 1 Li s + 150 -5.072864 8 H s 43 4.897008 3 H s + 73 -4.667519 5 Li s 131 -4.413954 7 Li s + 103 -2.829411 6 Li px 105 -2.801330 6 Li pz + 149 2.678343 8 H s 42 -2.646456 3 H s - Vector 59 Occ=0.000000D+00 E= 8.024788D-02 - MO Center= 4.6D-01, 3.1D+00, 4.1D-01, r^2= 1.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.180988D-02 + MO Center= -8.3D-01, -1.1D+00, -8.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.153533 6 Li s 131 -5.704716 7 Li s - 150 -4.779052 8 H s 73 -4.623103 5 Li s - 43 4.552008 3 H s 14 -4.510750 1 Li s - 149 2.556386 8 H s 42 -2.527846 3 H s - 103 -2.420397 6 Li px 105 -2.420748 6 Li pz + 131 -6.753770 7 Li s 73 6.714405 5 Li s + 69 -5.999999 5 Li s 127 5.985730 7 Li s + 13 -4.152694 1 Li pz 11 4.080248 1 Li px + 17 3.326546 1 Li pz 15 -3.277197 1 Li px + 130 -2.193472 7 Li pz 70 2.168898 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.344705D-02 - MO Center= 1.5D-01, -6.5D-01, 1.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.348447D-02 + MO Center= 1.9D-01, -8.3D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.069816 1 Li s 98 -6.522596 6 Li s - 10 4.809622 1 Li s 131 -4.034277 7 Li s - 73 -3.887208 5 Li s 102 -3.359798 6 Li s - 33 2.401685 2 H s 53 2.321680 4 H s - 127 -2.240394 7 Li s 69 -2.196029 5 Li s + 14 10.077037 1 Li s 98 -6.315761 6 Li s + 10 4.895695 1 Li s 131 -4.120820 7 Li s + 73 -4.064215 5 Li s 33 2.731171 2 H s + 53 2.716106 4 H s 127 -2.559381 7 Li s + 69 -2.546429 5 Li s 99 2.013973 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.095174D-01 - MO Center= -6.5D-01, -7.4D-01, -6.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.070626D-01 + MO Center= -5.7D-01, -7.4D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.844900 7 Li s 73 1.809563 5 Li s - 33 1.508845 2 H s 53 -1.403836 4 H s - 52 1.030041 4 H s 32 -1.016290 2 H s - 13 -0.935998 1 Li pz 11 0.928045 1 Li px - 15 -0.726995 1 Li px 17 0.723387 1 Li pz + 131 -2.081695 7 Li s 73 2.047780 5 Li s + 53 -1.630616 4 H s 33 1.619905 2 H s + 52 1.081834 4 H s 32 -1.075219 2 H s + 13 -0.933557 1 Li pz 11 0.912742 1 Li px + 15 -0.808905 1 Li px 17 0.791827 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.196752D-01 - MO Center= -1.5D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.205738D-01 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.690521 1 Li s 53 3.271824 4 H s - 33 2.534831 2 H s 102 -2.544343 6 Li s - 69 -1.202343 5 Li s 127 -1.177543 7 Li s - 94 -1.017825 6 Li s 15 0.869669 1 Li px - 131 -0.843942 7 Li s 73 -0.832948 5 Li s + 14 4.198793 1 Li s 53 3.093459 4 H s + 33 2.919251 2 H s 102 -2.521907 6 Li s + 69 -1.114774 5 Li s 94 -1.115041 6 Li s + 127 -1.105455 7 Li s 10 -1.039911 1 Li s + 15 0.832938 1 Li px 17 0.811048 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.271225D-01 - MO Center= -4.7D-02, -1.1D+00, -9.6D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.292660D-01 + MO Center= -7.4D-02, -1.1D+00, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.250951 2 H s 53 -4.745596 4 H s - 13 -1.576576 1 Li pz 11 1.456568 1 Li px - 124 -0.676286 7 Li px 123 -0.668081 7 Li s - 95 0.658136 6 Li px 52 0.640968 4 H s - 101 -0.610978 6 Li pz 65 0.587511 5 Li s + 33 5.011393 2 H s 53 -4.909286 4 H s + 13 -1.589548 1 Li pz 11 1.544023 1 Li px + 95 0.701499 6 Li px 97 -0.701476 6 Li pz + 123 -0.697556 7 Li s 65 0.686321 5 Li s + 124 -0.665788 7 Li px 68 0.649592 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.444902D-01 - MO Center= -5.2D-01, -1.0D+00, -5.8D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.454708D-01 + MO Center= -5.0D-01, -9.7D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.822809 1 Li s 33 1.501418 2 H s - 98 -1.489182 6 Li s 53 1.465755 4 H s - 127 -1.299683 7 Li s 69 -1.168015 5 Li s - 6 -0.876814 1 Li s 9 -0.719010 1 Li pz - 102 -0.681820 6 Li s 7 -0.678192 1 Li px + 33 1.670759 2 H s 98 -1.650626 6 Li s + 53 1.620685 4 H s 10 1.369380 1 Li s + 127 -1.151569 7 Li s 69 -1.104872 5 Li s + 6 -0.786792 1 Li s 14 0.715434 1 Li s + 99 0.691820 6 Li px 101 0.680370 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.494666D-01 - MO Center= -7.6D-01, -8.0D-01, -6.3D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.490379D-01 + MO Center= -6.7D-01, -8.2D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.481262 5 Li s 131 -4.479844 7 Li s - 53 3.298872 4 H s 33 -3.112601 2 H s - 17 2.028977 1 Li pz 15 -1.985423 1 Li px - 69 -1.504715 5 Li s 127 1.412524 7 Li s - 11 0.861988 1 Li px 13 -0.858571 1 Li pz + 73 4.349355 5 Li s 131 -4.357578 7 Li s + 53 3.564946 4 H s 33 -3.501647 2 H s + 17 1.968244 1 Li pz 15 -1.929465 1 Li px + 69 -1.771556 5 Li s 127 1.739605 7 Li s + 13 -0.987081 1 Li pz 11 0.976943 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.671790D-01 - MO Center= -6.0D-01, -8.1D-01, -5.5D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.666775D-01 + MO Center= -5.4D-01, -7.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.487971 1 Li s 98 -3.734249 6 Li s - 33 2.709047 2 H s 53 2.591695 4 H s - 127 -1.638870 7 Li s 69 -1.618129 5 Li s - 12 1.140752 1 Li py 145 1.130955 7 Li dyz - 84 1.114671 5 Li dxy 6 -0.863630 1 Li s + 10 4.020166 1 Li s 98 -3.541396 6 Li s + 33 2.903717 2 H s 53 2.886535 4 H s + 69 -1.632378 5 Li s 127 -1.636243 7 Li s + 102 1.147895 6 Li s 84 1.108276 5 Li dxy + 145 1.104973 7 Li dyz 12 0.961796 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.751278D-01 - MO Center= 2.0D-01, -1.0D+00, 8.6D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.776234D-01 + MO Center= 1.7D-01, -1.0D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.946495 6 Li dyz 113 -0.919307 6 Li dxy - 87 0.908738 5 Li dyz 142 -0.890557 7 Li dxy - 53 0.758261 4 H s 73 -0.735322 5 Li s - 131 0.738733 7 Li s 33 -0.654467 2 H s - 84 0.644067 5 Li dxy 145 -0.588153 7 Li dyz + 116 0.936935 6 Li dyz 113 -0.919910 6 Li dxy + 142 -0.916612 7 Li dxy 87 0.910780 5 Li dyz + 131 0.680206 7 Li s 73 -0.672556 5 Li s + 53 0.646717 4 H s 33 -0.637268 2 H s + 84 0.592682 5 Li dxy 32 -0.589614 2 H s - Vector 68 Occ=0.000000D+00 E= 1.948141D-01 - MO Center= -1.9D-01, -7.8D-01, -1.7D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.957324D-01 + MO Center= -2.2D-01, -8.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.380153 6 Li s 10 3.455116 1 Li s - 14 -3.469734 1 Li s 98 -2.464883 6 Li s - 33 1.360773 2 H s 53 1.349580 4 H s - 127 -0.968649 7 Li s 69 -0.936679 5 Li s - 103 -0.936027 6 Li px 105 -0.928751 6 Li pz + 102 4.848154 6 Li s 14 -4.162026 1 Li s + 10 3.456236 1 Li s 98 -2.350522 6 Li s + 53 1.449178 4 H s 33 1.438010 2 H s + 69 -0.954516 5 Li s 127 -0.948374 7 Li s + 6 -0.935393 1 Li s 11 0.914253 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.113762D-01 - MO Center= 5.9D-02, -1.3D+00, 5.4D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.116584D-01 + MO Center= 6.8D-02, -1.4D+00, 5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.750990 1 Li s 53 3.666550 4 H s - 33 3.545562 2 H s 69 -3.455787 5 Li s - 127 -3.452454 7 Li s 10 2.740629 1 Li s - 131 -2.108069 7 Li s 73 -2.041301 5 Li s - 114 1.380598 6 Li dxz 94 -1.358264 6 Li s + 14 5.472549 1 Li s 33 4.400802 2 H s + 53 4.416083 4 H s 69 -3.288085 5 Li s + 127 -3.272582 7 Li s 10 2.459895 1 Li s + 73 -2.282235 5 Li s 131 -2.288006 7 Li s + 98 -2.012973 6 Li s 94 -1.531358 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.208052D-01 - MO Center= 3.9D-01, -1.2D+00, 3.2D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.224714D-01 + MO Center= 4.4D-01, -1.2D+00, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.730784 1 Li s 98 -6.104375 6 Li s - 33 3.439986 2 H s 73 -3.446883 5 Li s - 131 -3.092190 7 Li s 53 2.901007 4 H s - 99 1.534403 6 Li px 101 1.468579 6 Li pz - 114 1.100558 6 Li dxz 115 1.071681 6 Li dyy + 98 -6.350836 6 Li s 14 6.146091 1 Li s + 73 -3.606198 5 Li s 131 -3.612089 7 Li s + 33 3.130074 2 H s 53 3.081130 4 H s + 99 1.551359 6 Li px 101 1.528004 6 Li pz + 102 1.399411 6 Li s 69 1.219488 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.256056D-01 - MO Center= -4.1D-01, -1.3D+00, -4.3D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.272502D-01 + MO Center= -4.2D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.025096 7 Li s 33 2.942227 2 H s - 73 -2.922564 5 Li s 53 -2.734918 4 H s - 17 -1.877301 1 Li pz 15 1.808425 1 Li px - 69 -1.121845 5 Li s 145 1.010546 7 Li dyz - 9 -1.001425 1 Li pz 84 -0.994130 5 Li dxy + 73 3.046831 5 Li s 131 -3.054049 7 Li s + 33 -2.319477 2 H s 53 2.292269 4 H s + 17 1.987233 1 Li pz 15 -1.951499 1 Li px + 69 1.148472 5 Li s 127 -1.151131 7 Li s + 84 0.978438 5 Li dxy 145 -0.983003 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.444612D-01 - MO Center= -3.7D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.431837D-01 + MO Center= -3.8D-01, -1.2D+00, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.772060 2 H s 98 -5.529851 6 Li s - 53 5.458406 4 H s 14 3.141839 1 Li s - 6 -2.218966 1 Li s 101 1.413566 6 Li pz - 99 1.317872 6 Li px 9 -1.226341 1 Li pz - 7 -1.173267 1 Li px 114 1.147297 6 Li dxz + 98 -5.702486 6 Li s 33 5.658990 2 H s + 53 5.651746 4 H s 14 2.064365 1 Li s + 6 -2.001106 1 Li s 99 1.366944 6 Li px + 101 1.361883 6 Li pz 7 -1.009367 1 Li px + 9 -1.000491 1 Li pz 32 0.981029 2 H s - Vector 73 Occ=0.000000D+00 E= 2.457300D-01 - MO Center= -6.1D-02, -1.2D+00, -1.1D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.473742D-01 + MO Center= -1.9D-01, -1.3D+00, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.957021 4 H s 33 -2.856660 2 H s - 131 -2.677465 7 Li s 69 -2.159001 5 Li s - 52 2.141264 4 H s 73 2.145799 5 Li s - 127 2.094002 7 Li s 32 -1.881122 2 H s - 97 1.129112 6 Li pz 68 -1.077621 5 Li pz + 53 -3.966799 4 H s 33 3.797724 2 H s + 52 -2.425737 4 H s 32 2.384641 2 H s + 131 2.308205 7 Li s 73 -2.222658 5 Li s + 69 2.090033 5 Li s 127 -2.072737 7 Li s + 97 -1.286371 6 Li pz 95 1.221610 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.614059D-01 - MO Center= -8.3D-01, -1.3D+00, -8.4D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.613884D-01 + MO Center= -7.9D-01, -1.1D+00, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.548036 4 H s 32 -1.413803 2 H s - 29 1.381983 1 Li dzz 24 -1.357857 1 Li dxx - 127 -0.687702 7 Li s 69 0.633958 5 Li s - 83 -0.557167 5 Li dxx 128 -0.556403 7 Li px - 72 0.551360 5 Li pz 146 0.546649 7 Li dzz + 52 1.347372 4 H s 32 -1.318808 2 H s + 24 -1.216737 1 Li dxx 29 1.217998 1 Li dzz + 127 -0.941239 7 Li s 69 0.927792 5 Li s + 72 0.653207 5 Li pz 128 -0.655857 7 Li px + 83 -0.638828 5 Li dxx 146 0.636544 7 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.709376D-01 - MO Center= -3.5D-01, -1.1D+00, -3.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.683991D-01 + MO Center= -3.9D-01, -1.1D+00, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.329396 1 Li s 102 -5.218574 6 Li s - 33 -1.982815 2 H s 53 -1.916927 4 H s - 10 1.704057 1 Li s 131 -1.582497 7 Li s - 73 -1.550137 5 Li s 25 1.254698 1 Li dxy - 28 1.234279 1 Li dyz 113 1.212750 6 Li dxy + 14 9.319850 1 Li s 102 -4.944973 6 Li s + 131 -2.146726 7 Li s 73 -2.134713 5 Li s + 25 1.353387 1 Li dxy 28 1.337683 1 Li dyz + 113 1.125777 6 Li dxy 116 1.110787 6 Li dyz + 33 -1.092702 2 H s 32 1.086756 2 H s - Vector 76 Occ=0.000000D+00 E= 2.849767D-01 - MO Center= 4.1D-01, -9.2D-01, 4.6D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.846267D-01 + MO Center= 3.0D-01, -9.8D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.408683 6 Li s 102 -5.120454 6 Li s - 33 -4.104944 2 H s 73 4.052371 5 Li s - 53 -4.020857 4 H s 32 -3.978607 2 H s - 95 -3.786474 6 Li px 52 -3.762807 4 H s - 97 -3.756970 6 Li pz 131 3.643738 7 Li s + 94 4.967885 6 Li s 33 -4.530956 2 H s + 53 -4.537304 4 H s 102 -4.307251 6 Li s + 32 -4.210380 2 H s 52 -4.167607 4 H s + 73 3.532263 5 Li s 14 -3.511095 1 Li s + 131 3.465748 7 Li s 95 -3.260226 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.049075D-01 - MO Center= -1.6D-01, -1.2D+00, -9.8D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.085618D-01 + MO Center= -3.3D-02, -1.2D+00, -5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.513638 1 Li s 102 -9.897683 6 Li s - 10 -6.495739 1 Li s 6 -3.974186 1 Li s - 73 -3.760644 5 Li s 7 -3.548471 1 Li px - 9 -3.418146 1 Li pz 94 3.172773 6 Li s - 98 3.119806 6 Li s 97 -2.985535 6 Li pz + 14 15.394945 1 Li s 102 -9.308104 6 Li s + 10 -6.670244 1 Li s 6 -3.913940 1 Li s + 94 3.494050 6 Li s 7 -3.467618 1 Li px + 73 -3.386778 5 Li s 98 3.368327 6 Li s + 9 -3.319425 1 Li pz 97 -3.048535 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.130439D-01 - MO Center= -2.2D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+01 + Vector 78 Occ=0.000000D+00 E= 3.103153D-01 + MO Center= -1.7D-01, -1.2D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.108166 7 Li s 73 -7.130554 5 Li s - 53 -6.240505 4 H s 33 5.674367 2 H s - 52 -5.400046 4 H s 32 5.079085 2 H s - 68 3.226606 5 Li pz 124 -3.211237 7 Li px - 123 -3.193856 7 Li s 95 3.163987 6 Li px + 131 -7.371864 7 Li s 73 6.921874 5 Li s + 53 6.103921 4 H s 33 -5.811248 2 H s + 52 5.327989 4 H s 32 -5.174509 2 H s + 95 -3.217261 6 Li px 68 -3.154309 5 Li pz + 123 3.154096 7 Li s 124 3.122646 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.413385D-01 - MO Center= -1.5D-01, -3.2D-01, -1.5D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.426850D-01 + MO Center= -3.9D-02, -1.2D-01, -3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.365982 6 Li s 73 -3.561609 5 Li s - 10 -3.504422 1 Li s 131 -3.463270 7 Li s - 65 3.016223 5 Li s 123 2.935025 7 Li s - 26 2.888890 1 Li dxz 69 2.148643 5 Li s - 127 2.078665 7 Li s 94 -1.966757 6 Li s + 102 7.410556 6 Li s 131 -3.450301 7 Li s + 73 -3.412127 5 Li s 26 2.817465 1 Li dxz + 65 2.821902 5 Li s 123 2.819110 7 Li s + 10 -2.498486 1 Li s 94 -2.417279 6 Li s + 95 1.998339 6 Li px 97 1.933884 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.535142D-01 - MO Center= -3.9D-01, -6.6D-01, -9.4D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.548508D-01 + MO Center= -4.5D-01, -6.6D-01, -9.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.120987 5 Li s 14 -4.179537 1 Li s - 69 -2.340025 5 Li s 131 -2.069512 7 Li s - 7 1.999288 1 Li px 25 1.775896 1 Li dxy - 32 1.750578 2 H s 33 1.741891 2 H s - 65 -1.649103 5 Li s 15 -1.565444 1 Li px + 73 6.729439 5 Li s 131 -3.685882 7 Li s + 14 -3.209417 1 Li s 69 -2.431048 5 Li s + 65 -2.132948 5 Li s 7 2.074956 1 Li px + 15 -2.038521 1 Li px 17 2.004063 1 Li pz + 33 1.875636 2 H s 32 1.799685 2 H s - Vector 81 Occ=0.000000D+00 E= 3.540507D-01 - MO Center= -3.7D-01, 1.2D+00, 1.5D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.551004D-01 + MO Center= -3.6D-01, 1.4D+00, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.279268 1 Li s 131 -4.889885 7 Li s - 102 -3.251795 6 Li s 6 -2.678279 1 Li s - 127 2.360244 7 Li s 10 -2.235408 1 Li s - 53 -2.143044 4 H s 98 1.870500 6 Li s - 123 1.815382 7 Li s 52 -1.724127 4 H s + 14 9.076068 1 Li s 131 -6.130926 7 Li s + 127 2.565655 7 Li s 6 -2.466283 1 Li s + 73 -2.446530 5 Li s 123 2.435186 7 Li s + 53 -2.099307 4 H s 10 -1.952503 1 Li s + 52 -1.907421 4 H s 124 1.475244 7 Li px - Vector 82 Occ=0.000000D+00 E= 3.661178D-01 - MO Center= -6.2D-01, -1.7D-01, -2.8D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.694821D-01 + MO Center= -3.9D-01, -4.0D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.551967 1 Li s 10 -2.206713 1 Li s - 6 -1.984175 1 Li s 102 -1.670873 6 Li s - 123 -1.571627 7 Li s 98 1.507102 6 Li s - 33 -1.347475 2 H s 65 -1.340821 5 Li s - 73 -1.166003 5 Li s 27 1.104517 1 Li dyy + 10 3.238864 1 Li s 14 -3.105947 1 Li s + 6 2.629006 1 Li s 98 -1.956159 6 Li s + 33 1.722753 2 H s 53 1.568466 4 H s + 27 -1.439853 1 Li dyy 73 1.139862 5 Li s + 102 1.060906 6 Li s 29 -0.839257 1 Li dzz - Vector 83 Occ=0.000000D+00 E= 3.720768D-01 - MO Center= -2.3D-01, -5.1D-01, -5.7D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.706561D-01 + MO Center= -2.4D-01, -6.0D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.680110 7 Li s 73 9.489478 5 Li s - 17 3.064211 1 Li pz 15 -2.887621 1 Li px - 53 -2.618875 4 H s 65 -2.491964 5 Li s - 33 2.453227 2 H s 123 2.210744 7 Li s - 9 -2.010266 1 Li pz 7 1.919088 1 Li px + 131 -10.270748 7 Li s 73 10.199735 5 Li s + 17 3.233810 1 Li pz 15 -3.148802 1 Li px + 53 -2.513730 4 H s 33 2.347741 2 H s + 65 -2.201184 5 Li s 123 2.134883 7 Li s + 9 -1.840156 1 Li pz 7 1.763620 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.834752D-01 - MO Center= 2.4D-01, -6.7D-01, -4.6D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.822550D-01 + MO Center= -2.8D-01, -9.8D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.445059 1 Li s 102 -3.915477 6 Li s - 131 -3.339153 7 Li s 73 -3.116157 5 Li s - 52 1.556710 4 H s 98 -1.331752 6 Li s - 32 1.224287 2 H s 16 1.030155 1 Li py - 66 -1.009824 5 Li px 94 -0.966931 6 Li s + 14 12.492908 1 Li s 73 -4.244761 5 Li s + 131 -4.256005 7 Li s 102 -3.756752 6 Li s + 94 -1.663219 6 Li s 52 1.536507 4 H s + 32 1.522445 2 H s 98 -1.201646 6 Li s + 16 1.140312 1 Li py 15 1.025069 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.852410D-01 - MO Center= -1.8D-01, -1.0D+00, 4.2D-01, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.883198D-01 + MO Center= -2.7D-01, -7.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.484421 1 Li s 73 -1.861998 5 Li s - 33 -1.027281 2 H s 53 0.997848 4 H s - 102 -0.843184 6 Li s 32 0.663109 2 H s - 31 -0.648042 2 H s 126 -0.647508 7 Li pz - 101 0.563287 6 Li pz 15 0.524591 1 Li px + 73 2.492749 5 Li s 131 -2.423405 7 Li s + 33 1.291947 2 H s 53 -1.267775 4 H s + 9 0.904812 1 Li pz 7 -0.874418 1 Li px + 17 0.868840 1 Li pz 15 -0.860485 1 Li px + 126 0.835201 7 Li pz 66 -0.820913 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.915562D-01 - MO Center= -4.6D-01, -2.6D-01, -3.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.943754D-01 + MO Center= 6.5D-02, -6.2D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.810622 7 Li s 73 -2.074362 5 Li s - 7 1.460467 1 Li px 65 1.269131 5 Li s - 123 -1.229177 7 Li s 83 -1.183163 5 Li dxx - 126 -1.158469 7 Li pz 66 1.137403 5 Li px - 9 -1.130342 1 Li pz 146 1.129795 7 Li dzz + 131 1.602387 7 Li s 73 -1.387862 5 Li s + 7 0.895292 1 Li px 65 0.816779 5 Li s + 97 0.812283 6 Li pz 126 -0.805239 7 Li pz + 83 -0.798923 5 Li dxx 123 -0.790841 7 Li s + 9 -0.780606 1 Li pz 33 0.782588 2 H s - Vector 87 Occ=0.000000D+00 E= 3.946258D-01 - MO Center= -6.7D-02, -1.5D+00, -2.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.954602D-01 + MO Center= -2.4D-01, -1.3D+00, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.901956 1 Li s 73 -3.528038 5 Li s - 53 -3.132702 4 H s 131 -3.104485 7 Li s - 33 -2.999530 2 H s 112 2.432597 6 Li dxx - 117 2.441975 6 Li dzz 94 -2.380936 6 Li s - 102 2.042351 6 Li s 115 2.025500 6 Li dyy + 53 3.230771 4 H s 33 3.147089 2 H s + 14 -2.863696 1 Li s 73 2.322264 5 Li s + 131 2.186909 7 Li s 112 -1.936802 6 Li dxx + 117 -1.937299 6 Li dzz 102 -1.880990 6 Li s + 94 1.838191 6 Li s 115 -1.671089 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 3.998458D-01 - MO Center= 1.6D-04, -2.0D-01, 3.3D-03, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.997369D-01 + MO Center= 3.3D-02, -2.4D-02, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.557790 1 Li s 73 -2.075279 5 Li s - 98 -1.994991 6 Li s 131 -2.004529 7 Li s - 94 -1.984622 6 Li s 33 1.454303 2 H s - 53 1.399046 4 H s 102 -1.178890 6 Li s - 96 0.889851 6 Li py 115 0.891670 6 Li dyy + 14 3.917952 1 Li s 94 -2.065777 6 Li s + 98 -1.877948 6 Li s 73 -1.672153 5 Li s + 131 -1.645921 7 Li s 33 1.247523 2 H s + 53 1.229107 4 H s 115 0.922207 6 Li dyy + 96 0.811626 6 Li py 117 0.669675 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.064209D-01 - MO Center= -1.0D-01, -1.1D+00, -1.3D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.056366D-01 + MO Center= 1.5D-02, -1.1D+00, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.180547 1 Li s 102 -4.080511 6 Li s - 98 1.478283 6 Li s 6 -1.192040 1 Li s - 33 -1.186677 2 H s 53 -1.192201 4 H s - 10 -1.123237 1 Li s 96 0.981602 6 Li py - 67 -0.920323 5 Li py 125 -0.916667 7 Li py + 14 4.328820 1 Li s 102 -3.278238 6 Li s + 53 -1.331717 4 H s 33 -1.308477 2 H s + 98 1.310361 6 Li s 6 -1.180147 1 Li s + 96 1.085375 6 Li py 10 -0.986651 1 Li s + 7 -0.929562 1 Li px 9 -0.921107 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.213186D-01 - MO Center= -7.8D-01, -1.0D+00, -8.2D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.224262D-01 + MO Center= -7.5D-01, -9.8D-01, -7.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.486570 1 Li pz 53 -2.454320 4 H s - 33 2.410834 2 H s 7 -2.246073 1 Li px - 146 -1.748422 7 Li dzz 83 1.736249 5 Li dxx - 126 1.686113 7 Li pz 13 -1.635071 1 Li pz - 66 -1.623446 5 Li px 11 1.565049 1 Li px + 9 -2.629173 1 Li pz 7 2.549842 1 Li px + 33 -2.136439 2 H s 53 2.146308 4 H s + 126 -1.912295 7 Li pz 66 1.889085 5 Li px + 146 1.891980 7 Li dzz 83 -1.873665 5 Li dxx + 13 1.589675 1 Li pz 11 -1.558763 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.330847D-01 - MO Center= -1.6D-02, -1.4D+00, 2.0D-03, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.296874D-01 + MO Center= -6.5D-03, -1.4D+00, -7.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -4.309092 1 Li dxz 14 4.166681 1 Li s - 7 -3.142063 1 Li px 97 -3.082408 6 Li pz - 95 -3.057973 6 Li px 9 -2.850204 1 Li pz - 114 2.748893 6 Li dxz 6 -2.669115 1 Li s - 112 2.242558 6 Li dxx 117 2.239829 6 Li dzz + 26 4.343771 1 Li dxz 14 -3.568202 1 Li s + 95 3.087229 6 Li px 7 3.059473 1 Li px + 97 3.049952 6 Li pz 9 2.967493 1 Li pz + 114 -2.747653 6 Li dxz 112 -2.465206 6 Li dxx + 117 -2.426908 6 Li dzz 6 1.934095 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.474955D-01 - MO Center= -7.7D-01, -1.8D+00, -7.8D-01, r^2= 6.9D+00 + Vector 92 Occ=0.000000D+00 E= 4.454700D-01 + MO Center= -8.4D-01, -1.6D+00, -8.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.697701 1 Li s 73 -2.458136 5 Li s - 131 -2.372784 7 Li s 52 -2.066915 4 H s - 32 -1.848152 2 H s 8 -1.790018 1 Li py - 102 -1.677980 6 Li s 7 1.526072 1 Li px - 26 1.514990 1 Li dxz 9 1.252741 1 Li pz + 14 6.198553 1 Li s 73 -2.358070 5 Li s + 131 -2.359284 7 Li s 32 -2.032011 2 H s + 52 -2.007622 4 H s 8 -1.984563 1 Li py + 26 1.348401 1 Li dxz 102 -1.337839 6 Li s + 12 1.147324 1 Li py 4 1.137965 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.581475D-01 - MO Center= -1.7D-01, -1.2D+00, -1.6D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.613502D-01 + MO Center= -1.3D-01, -9.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.421869 4 H s 32 -4.591187 2 H s - 9 4.231846 1 Li pz 7 -4.173422 1 Li px - 97 2.660759 6 Li pz 95 -2.210012 6 Li px - 69 -2.106467 5 Li s 11 2.014495 1 Li px - 13 -2.011268 1 Li pz 127 1.914974 7 Li s + 52 -4.739834 4 H s 32 4.606830 2 H s + 9 -4.184269 1 Li pz 7 4.126847 1 Li px + 97 -2.582245 6 Li pz 95 2.485537 6 Li px + 69 2.408171 5 Li s 127 -2.377527 7 Li s + 13 2.042779 1 Li pz 11 -2.016497 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.624051D-01 - MO Center= -4.7D-01, -1.2D+00, -3.6D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.629873D-01 + MO Center= -4.5D-01, -1.1D+00, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.604954 2 H s 52 4.493368 4 H s - 53 2.789117 4 H s 33 2.703106 2 H s - 98 -2.646009 6 Li s 68 -2.410812 5 Li pz - 124 -2.366197 7 Li px 102 2.306627 6 Li s - 88 -2.097528 5 Li dzz 141 -1.986435 7 Li dxx + 32 5.262217 2 H s 52 5.114018 4 H s + 53 3.303772 4 H s 33 3.253422 2 H s + 98 -2.831774 6 Li s 68 -2.477271 5 Li pz + 124 -2.448584 7 Li px 102 2.211888 6 Li s + 88 -2.069155 5 Li dzz 141 -2.037851 7 Li dxx - Vector 95 Occ=0.000000D+00 E= 4.664994D-01 - MO Center= 4.8D-01, 3.3D+00, 4.9D-01, r^2= 5.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.685895D-01 + MO Center= 4.2D-01, 3.1D+00, 4.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.187531 1 Li pz 32 -1.092861 2 H s - 7 -1.068094 1 Li px 127 -0.945106 7 Li s - 69 0.906187 5 Li s 52 0.789123 4 H s - 131 0.762634 7 Li s 73 -0.704077 5 Li s - 66 -0.507606 5 Li px 85 -0.498329 5 Li dxz + 9 -1.659285 1 Li pz 7 1.622389 1 Li px + 32 1.481846 2 H s 52 -1.486664 4 H s + 97 -0.839606 6 Li pz 95 0.813342 6 Li px + 127 0.784543 7 Li s 69 -0.749357 5 Li s + 131 -0.718933 7 Li s 73 0.705157 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.795661D-01 - MO Center= -4.5D-01, -2.9D-01, -4.6D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.803168D-01 + MO Center= -4.4D-01, -2.3D-01, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.758805 1 Li dzz 24 3.729014 1 Li dxx - 6 -2.514306 1 Li s 10 -2.328541 1 Li s - 27 2.162363 1 Li dyy 98 1.845952 6 Li s - 14 1.756449 1 Li s 9 1.681665 1 Li pz - 7 1.671414 1 Li px 95 1.620940 6 Li px + 24 3.752628 1 Li dxx 29 3.769113 1 Li dzz + 6 -2.499440 1 Li s 27 1.998524 1 Li dyy + 7 1.844493 1 Li px 10 -1.839879 1 Li s + 9 1.806313 1 Li pz 14 1.771915 1 Li s + 95 1.544756 6 Li px 97 1.504015 6 Li pz - Vector 97 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= -6.9D-02, -1.3D+00, -1.7D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.010394D-01 + MO Center= -1.1D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.032625 4 H s 32 3.738129 2 H s - 68 2.316310 5 Li pz 124 -2.147007 7 Li px - 88 2.116008 5 Li dzz 141 -1.978303 7 Li dxx - 73 -1.927848 5 Li s 131 1.904970 7 Li s - 65 -1.496715 5 Li s 123 1.424442 7 Li s + 52 -4.426868 4 H s 32 4.402817 2 H s + 68 2.249275 5 Li pz 131 2.226778 7 Li s + 73 -2.198991 5 Li s 124 -2.195357 7 Li px + 88 1.984737 5 Li dzz 141 -1.943022 7 Li dxx + 87 -1.245046 5 Li dyz 65 -1.229816 5 Li s - Vector 98 Occ=0.000000D+00 E= 5.114142D-01 - MO Center= 2.5D-01, 1.7D+00, 2.6D-01, r^2= 1.3D+01 + Vector 98 Occ=0.000000D+00 E= 5.118228D-01 + MO Center= 1.7D-01, 1.6D+00, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.688436 6 Li s 102 -3.225187 6 Li s - 33 -2.681508 2 H s 53 -2.683095 4 H s - 29 -2.379713 1 Li dzz 24 -2.346897 1 Li dxx - 32 1.950287 2 H s 52 1.897334 4 H s - 8 -1.485760 1 Li py 73 1.474259 5 Li s + 98 3.323645 6 Li s 33 -2.756106 2 H s + 53 -2.748416 4 H s 102 -2.569229 6 Li s + 29 -2.387195 1 Li dzz 24 -2.369022 1 Li dxx + 52 1.962083 4 H s 32 1.916626 2 H s + 73 1.557807 5 Li s 131 1.472674 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.237344D-01 + MO Center= 3.7D-01, 2.8D+00, 3.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.594307 6 Li s 14 -6.455214 1 Li s + 42 -3.461814 3 H s 149 3.245910 8 H s + 43 2.983996 3 H s 150 -2.928759 8 H s + 103 -1.216059 6 Li px 105 -1.201733 6 Li pz + 123 1.164451 7 Li s 65 1.150349 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.443406D-01 + MO Center= 6.3D-02, 6.4D-02, 6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.968003 6 Li s 95 2.985022 6 Li px + 97 2.932742 6 Li pz 26 2.515217 1 Li dxz + 112 -2.237904 6 Li dxx 117 -2.211734 6 Li dzz + 14 -2.027729 1 Li s 123 -2.031086 7 Li s + 65 -2.019246 5 Li s 149 1.919777 8 H s + + Vector 101 Occ=0.000000D+00 E= 5.757801D-01 + MO Center= -4.3D-01, -1.4D+00, -3.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.944180 2 H s 52 -2.836033 4 H s + 9 2.499935 1 Li pz 7 -2.406470 1 Li px + 73 2.176604 5 Li s 33 -2.135553 2 H s + 131 -2.040222 7 Li s 65 1.977620 5 Li s + 53 1.963941 4 H s 123 -1.970378 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.841166D-01 + MO Center= 1.5D-02, -1.4D+00, -6.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.073605 6 Li s 53 3.024234 4 H s + 52 -2.997574 4 H s 98 -2.985804 6 Li s + 33 2.921363 2 H s 6 2.904908 1 Li s + 14 2.838695 1 Li s 32 -2.789715 2 H s + 131 -2.612163 7 Li s 102 2.591573 6 Li s + + Vector 103 Occ=0.000000D+00 E= 7.120125D-01 + MO Center= 1.9D-01, -1.2D+00, 1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.182904 4 H s 32 3.109606 2 H s + 73 1.703074 5 Li s 131 -1.709258 7 Li s + 127 1.317300 7 Li s 69 -1.306397 5 Li s + 65 1.260723 5 Li s 123 -1.226992 7 Li s + 97 -0.967839 6 Li pz 95 0.916853 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.317784D-01 + MO Center= 9.1D-02, -1.2D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.867454 6 Li s 32 -2.409994 2 H s + 52 -2.311412 4 H s 14 1.860069 1 Li s + 98 -1.268769 6 Li s 123 1.257037 7 Li s + 65 1.220913 5 Li s 95 -1.205248 6 Li px + 97 -1.156027 6 Li pz 124 1.016264 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.769504D-01 + MO Center= -2.5D-01, -1.5D+00, -2.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.142579 2 H s 52 -3.140168 4 H s + 9 -2.393981 1 Li pz 7 2.346500 1 Li px + 24 1.475599 1 Li dxx 29 -1.482907 1 Li dzz + 97 -0.978443 6 Li pz 95 0.953163 6 Li px + 39 -0.879882 2 H pz 57 0.872377 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.108593D-01 + MO Center= 4.0D-01, 2.5D+00, 4.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.401835 6 Li s 6 1.078346 1 Li s + 98 -0.966484 6 Li s 33 0.875326 2 H s + 53 0.871285 4 H s 32 -0.851666 2 H s + 52 -0.855140 4 H s 14 -0.740641 1 Li s + 148 -0.660606 8 H s 7 0.624906 1 Li px + + Vector 107 Occ=0.000000D+00 E= 8.165731D-01 + MO Center= 1.8D-01, -1.2D+00, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.137712 5 Li s 123 -1.135156 7 Li s + 59 0.716007 4 H pz 37 -0.709100 2 H px + 69 0.707658 5 Li s 127 -0.699758 7 Li s + 112 0.695815 6 Li dxx 117 -0.689898 6 Li dzz + 52 -0.684328 4 H s 32 0.671847 2 H s + + Vector 108 Occ=0.000000D+00 E= 8.273015D-01 + MO Center= 1.1D-01, 6.3D-01, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.946936 2 H s 52 1.924712 4 H s + 33 -1.488871 2 H s 6 -1.481160 1 Li s + 53 -1.463662 4 H s 98 1.000525 6 Li s + 102 -0.901485 6 Li s 123 -0.777907 7 Li s + 27 0.758621 1 Li dyy 14 0.735885 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.382722D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.840084 3 H px 49 -0.840364 3 H pz + 154 -0.832395 8 H px 156 0.832347 8 H pz + 131 -0.475044 7 Li s 73 0.461489 5 Li s + 69 -0.267016 5 Li s 127 0.254070 7 Li s + 33 0.110505 2 H s 112 -0.102361 6 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.473257D-01 + MO Center= 4.8D-01, 3.1D+00, 4.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.045152 6 Li s 48 -1.107739 3 H py + 155 1.110214 8 H py 102 -1.087814 6 Li s + 14 1.051715 1 Li s 32 1.054232 2 H s + 52 1.053205 4 H s 10 -0.994982 1 Li s + 33 -0.958249 2 H s 53 -0.956202 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.885104D-01 + MO Center= -5.6D-03, -1.2D+00, -5.8D-03, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.676655 6 Li s 123 -1.404284 7 Li s + 65 -1.383482 5 Li s 53 1.099410 4 H s + 33 1.088977 2 H s 115 -1.050533 6 Li dyy + 69 -0.745878 5 Li s 127 -0.744527 7 Li s + 59 -0.676892 4 H pz 37 -0.673514 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.119101D+00 + MO Center= -6.7D-01, -5.4D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.103665 5 Li dxy 139 -1.095616 7 Li dyz + 79 0.741604 5 Li dxz 137 -0.722400 7 Li dxz + 84 -0.512212 5 Li dxy 145 0.508463 7 Li dyz + 85 -0.435582 5 Li dxz 143 0.427668 7 Li dxz + 13 -0.410746 1 Li pz 11 0.401165 1 Li px + + Vector 113 Occ=0.000000D+00 E= 1.126506D+00 + MO Center= -7.2D-01, -5.9D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.178443 1 Li s 6 2.989150 1 Li s + 78 1.340657 5 Li dxy 139 1.341981 7 Li dyz + 73 1.274660 5 Li s 131 1.279179 7 Li s + 27 -0.947129 1 Li dyy 84 -0.787897 5 Li dxy + 145 -0.789196 7 Li dyz 24 -0.547111 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.130124D+00 + MO Center= -6.6D-01, -5.7D-01, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 -0.839491 7 Li dxz 79 0.821983 5 Li dxz + 77 0.595352 5 Li dxx 140 -0.572340 7 Li dzz + 143 0.445306 7 Li dxz 85 -0.434480 5 Li dxz + 136 0.408372 7 Li dxy 81 -0.398292 5 Li dyz + 80 -0.349226 5 Li dyy 138 0.349819 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.142297D+00 + MO Center= -4.3D-01, -7.1D-01, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.968250 6 Li s 10 -0.797373 1 Li s + 94 0.783074 6 Li s 14 0.696607 1 Li s + 137 0.678004 7 Li dxz 79 0.658129 5 Li dxz + 6 -0.648366 1 Li s 102 -0.637912 6 Li s + 77 0.553755 5 Li dxx 140 0.544834 7 Li dzz + + Vector 116 Occ=0.000000D+00 E= 1.149200D+00 + MO Center= -3.2D-01, -8.9D-01, -3.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.969732 1 Li s 10 2.772583 1 Li s + 65 -2.448543 5 Li s 123 -2.457792 7 Li s + 14 -1.938782 1 Li s 27 -1.753439 1 Li dyy + 98 -1.672656 6 Li s 24 -1.297747 1 Li dxx + 29 -1.289765 1 Li dzz 94 -1.006399 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.151263D+00 + MO Center= 8.0D-01, -1.4D+00, 7.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.976318 6 Li s 6 -2.099119 1 Li s + 102 -2.006659 6 Li s 53 -1.792493 4 H s + 33 -1.767465 2 H s 98 1.453178 6 Li s + 52 -1.227090 4 H s 32 -1.215317 2 H s + 107 -1.090933 6 Li dxy 110 -1.081220 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.156489D+00 + MO Center= 3.6D-01, -1.1D+00, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.309139 6 Li s 115 -1.486859 6 Li dyy + 14 -1.264625 1 Li s 98 1.152865 6 Li s + 65 1.123492 5 Li s 112 -0.974850 6 Li dxx + 53 -0.958723 4 H s 111 -0.942540 6 Li dzz + 117 -0.938474 6 Li dzz 123 0.937933 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.161945D+00 + MO Center= -1.6D-01, -8.6D-01, -7.5D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.278862 7 Li s 65 2.193875 5 Li s + 33 2.071970 2 H s 53 -2.021778 4 H s + 52 -1.366256 4 H s 32 1.344296 2 H s + 73 -0.948697 5 Li s 146 0.909046 7 Li dzz + 131 0.890048 7 Li s 136 -0.875219 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.172781D+00 + MO Center= -4.7D-01, -7.1D-01, -5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.773980 7 Li s 65 -1.474907 5 Li s + 53 -1.454143 4 H s 33 1.175164 2 H s + 144 -1.032021 7 Li dyy 86 0.967611 5 Li dyy + 52 -0.953450 4 H s 32 0.873295 2 H s + 135 -0.762036 7 Li dxx 82 0.752366 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.173891D+00 + MO Center= 3.4D-01, -1.2D+00, 4.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.996122 1 Li s 65 -1.804199 5 Li s + 33 1.665955 2 H s 108 -1.590714 6 Li dxz + 123 -1.549410 7 Li s 6 -1.498467 1 Li s + 53 1.469990 4 H s 114 1.365180 6 Li dxz + 98 -1.164486 6 Li s 32 0.680868 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.176086D+00 + MO Center= 9.3D-01, -1.4D+00, 9.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.422641 2 H s 53 -1.428708 4 H s + 131 1.397778 7 Li s 73 -1.379138 5 Li s + 107 1.335323 6 Li dxy 110 -1.337302 6 Li dyz + 32 1.244575 2 H s 52 -1.235996 4 H s + 127 -1.058861 7 Li s 69 1.047855 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.187574D+00 + MO Center= -6.7D-01, -6.0D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.211965 5 Li s 123 -2.189738 7 Li s + 73 -1.702298 5 Li s 131 1.709422 7 Li s + 69 1.083861 5 Li s 127 -1.075128 7 Li s + 52 -0.937960 4 H s 32 0.931152 2 H s + 9 0.748958 1 Li pz 81 0.733450 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.197313D+00 + MO Center= -4.8D-01, -7.3D-01, -4.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.850138 6 Li s 10 1.607125 1 Li s + 33 -1.497490 2 H s 53 -1.490591 4 H s + 14 -1.285741 1 Li s 131 0.901120 7 Li s + 73 0.891277 5 Li s 95 -0.772332 6 Li px + 81 0.765668 5 Li dyz 136 0.768980 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.220203D+00 + MO Center= -7.8D-01, -1.5D+00, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.321022 6 Li s 123 -2.161991 7 Li s + 65 -2.148317 5 Li s 6 -2.013070 1 Li s + 115 -1.837835 6 Li dyy 117 -1.761088 6 Li dzz + 112 -1.751987 6 Li dxx 10 -1.643244 1 Li s + 26 -1.425594 1 Li dxz 20 1.204028 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.246136D+00 + MO Center= -9.8D-01, -1.5D+00, -9.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.403142 1 Li dxy 22 1.373215 1 Li dyz + 32 -0.936824 2 H s 52 -0.931403 4 H s + 10 -0.905545 1 Li s 65 0.893432 5 Li s + 123 0.873241 7 Li s 25 -0.856552 1 Li dxy + 94 0.855208 6 Li s 28 -0.836913 1 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.275963D+00 + MO Center= -9.6D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.127948 7 Li s 65 2.064701 5 Li s + 52 1.233438 4 H s 32 -1.218789 2 H s + 9 1.189821 1 Li pz 28 1.179087 1 Li dyz + 131 1.182219 7 Li s 7 -1.172222 1 Li px + 25 -1.159231 1 Li dxy 73 -1.161039 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.299796D+00 + MO Center= -8.1D-01, -1.3D+00, -8.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.479221 5 Li s 94 -3.481757 6 Li s + 123 3.403841 7 Li s 14 2.820436 1 Li s + 26 1.407797 1 Li dxz 20 -1.344840 1 Li dxz + 73 -1.224051 5 Li s 131 -1.184386 7 Li s + 115 1.151492 6 Li dyy 88 -1.105737 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.307038D+00 + MO Center= -8.8D-01, -1.4D+00, -8.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.667437 7 Li s 65 2.629545 5 Li s + 131 1.396732 7 Li s 73 -1.376030 5 Li s + 22 -0.913770 1 Li dyz 19 0.905460 1 Li dxy + 28 0.906422 1 Li dyz 25 -0.896291 1 Li dxy + 23 -0.749255 1 Li dzz 18 0.736590 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.329681D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.263231 3 H s 148 -6.260125 8 H s + 47 2.791393 3 H px 49 2.790871 3 H pz + 154 2.791958 8 H px 156 2.791487 8 H pz + 102 -2.013799 6 Li s 14 1.518012 1 Li s + 149 -1.101931 8 H s 42 1.092180 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.400560D+00 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.146058 5 Li s 123 3.116423 7 Li s + 83 -1.292562 5 Li dxx 146 -1.283008 7 Li dzz + 86 -1.203718 5 Li dyy 144 -1.192976 7 Li dyy + 26 -1.149228 1 Li dxz 98 -1.027987 6 Li s + 82 -1.009462 5 Li dzz 135 -1.001330 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.447801D+00 + MO Center= -8.5D-02, -1.0D+00, -8.5D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.932852 5 Li s 123 -8.923935 7 Li s + 83 -3.263826 5 Li dxx 146 3.264959 7 Li dzz + 86 -3.070139 5 Li dyy 88 -3.058296 5 Li dzz + 144 3.066226 7 Li dyy 141 3.050040 7 Li dxx + 82 -1.863371 5 Li dzz 135 1.862764 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.485636D+00 + MO Center= -4.0D-01, -9.8D-01, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.543960 5 Li s 123 11.530498 7 Li s + 6 10.348875 1 Li s 94 9.662329 6 Li s + 88 -4.142237 5 Li dzz 141 -4.130943 7 Li dxx + 86 -3.876224 5 Li dyy 83 -3.854024 5 Li dxx + 144 -3.869134 7 Li dyy 146 -3.850989 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.513250D+00 + MO Center= -4.5D-01, -7.3D-01, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.668034 7 Li s 65 12.563317 5 Li s + 141 4.390471 7 Li dxx 88 -4.357320 5 Li dzz + 146 4.181230 7 Li dzz 83 -4.141152 5 Li dxx + 144 4.073528 7 Li dyy 86 -4.042150 5 Li dyy + 140 2.245706 7 Li dzz 77 -2.231272 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.536098D+00 + MO Center= 5.4D-01, -1.2D+00, 5.0D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.060951 6 Li s 65 -8.066820 5 Li s + 123 -7.944867 7 Li s 112 -6.797796 6 Li dxx + 117 -6.794070 6 Li dzz 115 -6.147947 6 Li dyy + 109 -3.570512 6 Li dyy 90 -3.348227 6 Li s + 106 -3.009626 6 Li dxx 111 -3.000807 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.609423D+00 + MO Center= -8.2D-01, -1.4D+00, -8.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.925444 1 Li s 24 -7.553064 1 Li dxx + 29 -7.561233 1 Li dzz 27 -6.692895 1 Li dyy + 94 -5.740324 6 Li s 65 -5.664976 5 Li s + 123 -5.668831 7 Li s 21 -3.818976 1 Li dyy + 2 -3.656644 1 Li s 18 -3.356121 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250468D+00 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.893508 1 Li s 148 1.476270 8 H s + 41 1.407558 3 H s 102 -1.214416 6 Li s + 147 -1.136164 8 H s 40 -1.113389 3 H s + 42 -1.057757 3 H s 149 -1.057903 8 H s + 131 -0.978063 7 Li s 73 -0.960784 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.362849D+00 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.682042 3 H s 102 3.688003 6 Li s + 148 -3.661664 8 H s 14 -2.280988 1 Li s + 42 -2.022109 3 H s 149 2.005047 8 H s + 150 -1.531559 8 H s 43 1.518484 3 H s + 40 -1.108402 3 H s 147 1.093673 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.382599D+00 + MO Center= 9.4D-02, -1.3D+00, 9.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.374630 2 H s 52 3.369847 4 H s + 31 -2.038015 2 H s 51 -2.030918 4 H s + 33 -1.348381 2 H s 53 -1.332876 4 H s + 30 1.170619 2 H s 50 1.166277 4 H s + 98 1.070834 6 Li s 102 -0.715929 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.409557D+00 + MO Center= 1.2D-01, -1.4D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.615162 4 H s 32 3.593143 2 H s + 31 -2.041693 2 H s 51 2.049870 4 H s + 30 1.168284 2 H s 50 -1.172566 4 H s + 33 -0.894100 2 H s 53 0.886265 4 H s + 97 -0.873119 6 Li pz 95 0.851098 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.211797D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.551411 3 H s 148 0.551110 8 H s + 44 0.522647 3 H px 46 0.522511 3 H pz + 151 -0.521336 8 H px 153 -0.521283 8 H pz + 47 -0.388148 3 H px 49 -0.388070 3 H pz + 154 0.387085 8 H px 156 0.387029 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.543073D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.596537 8 H px 153 -0.596372 8 H pz + 44 0.588156 3 H px 46 -0.588135 3 H pz + 131 -0.366844 7 Li s 73 0.362503 5 Li s + 127 -0.311500 7 Li s 69 0.303554 5 Li s + 154 -0.288546 8 H px 156 0.288430 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.566130D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.961188 6 Li s 45 -0.841264 3 H py + 152 -0.835250 8 H py 33 -0.651602 2 H s + 53 -0.651870 4 H s 94 0.439707 6 Li s + 48 0.418095 3 H py 155 0.415508 8 H py + 102 -0.382958 6 Li s 73 0.303048 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.717419D+00 + MO Center= 1.1D-01, -1.4D+00, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.858025 4 H py 32 0.848890 2 H s + 35 -0.851061 2 H py 52 -0.850439 4 H s + 58 -0.559573 4 H py 38 0.555468 2 H py + 97 -0.307173 6 Li pz 95 0.299228 6 Li px + 68 0.277273 5 Li pz 124 -0.275914 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.743143D+00 + MO Center= 9.9D-02, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.865978 2 H py 55 -0.857138 4 H py + 32 0.826075 2 H s 52 0.813207 4 H s + 38 0.582114 2 H py 58 0.575742 4 H py + 94 -0.455732 6 Li s 53 0.427748 4 H s + 33 0.424968 2 H s 95 0.402718 6 Li px + + Vector 146 Occ=0.000000D+00 E= 3.824296D+00 + MO Center= 1.1D-01, -8.0D-01, 1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.402289 1 Li s 36 -0.806416 2 H pz + 54 -0.804733 4 H px 10 -0.676655 1 Li s + 39 0.609226 2 H pz 57 0.607845 4 H px + 32 -0.587190 2 H s 52 -0.581891 4 H s + 14 -0.569405 1 Li s 7 0.511705 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.826850D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645417 3 H px 46 -0.644585 3 H pz + 151 -0.636920 8 H px 153 0.636157 8 H pz + 47 -0.467507 3 H px 49 0.466885 3 H pz + 154 0.462386 8 H px 156 -0.461847 8 H pz + 131 0.144706 7 Li s 73 -0.139622 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.831877D+00 + MO Center= 5.2D-01, 3.2D+00, 5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.854762 8 H py 45 0.845563 3 H py + 6 -0.671683 1 Li s 155 0.624380 8 H py + 48 -0.618092 3 H py 98 0.498403 6 Li s + 14 0.371194 1 Li s 36 0.294890 2 H pz + 54 0.290917 4 H px 32 0.276143 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.838349D+00 + MO Center= 1.0D-01, -1.4D+00, 7.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.040487 4 H s 32 1.034830 2 H s + 54 -0.907716 4 H px 36 0.900791 2 H pz + 9 -0.838525 1 Li pz 7 0.828705 1 Li px + 57 0.698808 4 H px 39 -0.693741 2 H pz + 13 0.426360 1 Li pz 11 -0.420984 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.983517D+00 + MO Center= 1.5D-01, -1.4D+00, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.448818 6 Li s 65 -0.988239 5 Li s + 123 -0.990005 7 Li s 34 0.832672 2 H px + 56 0.826114 4 H pz 37 -0.751417 2 H px + 59 -0.744718 4 H pz 115 -0.693095 6 Li dyy + 14 0.593425 1 Li s 117 -0.515410 6 Li dzz + + Vector 151 Occ=0.000000D+00 E= 3.986174D+00 + MO Center= 9.3D-02, -1.4D+00, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.186840 5 Li s 123 -1.165458 7 Li s + 56 -0.903541 4 H pz 34 0.895550 2 H px + 59 0.820503 4 H pz 37 -0.813600 2 H px + 73 -0.420466 5 Li s 131 0.420694 7 Li s + 86 -0.310250 5 Li dyy 144 0.305036 7 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.305448D+00 + MO Center= -2.5D-01, -9.4D-01, -2.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.841429 5 Li s 123 2.854618 7 Li s + 94 2.744328 6 Li s 6 -1.667185 1 Li s + 118 -0.885930 7 Li s 60 -0.880851 5 Li s + 89 -0.854046 6 Li s 144 -0.719265 7 Li dyy + 83 -0.714549 5 Li dxx 86 -0.715401 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.338009D+00 + MO Center= -6.8D-01, -5.6D-01, -6.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.341658 5 Li s 123 -3.339008 7 Li s + 73 1.209198 5 Li s 131 -1.211661 7 Li s + 60 -1.138770 5 Li s 118 1.138967 7 Li s + 61 0.892518 5 Li s 119 -0.892942 7 Li s + 86 -0.864063 5 Li dyy 144 0.863798 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.386159D+00 + MO Center= -3.0D-01, -1.2D+00, -3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.530984 1 Li s 65 1.765695 5 Li s + 123 1.755636 7 Li s 94 -1.666131 6 Li s + 102 -1.051056 6 Li s 14 1.004024 1 Li s + 1 -0.917020 1 Li s 89 0.847725 6 Li s + 90 -0.779723 6 Li s 2 0.741723 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.418365D+00 + MO Center= -1.2D-01, -1.5D+00, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.540901 1 Li s 94 2.653712 6 Li s + 1 -1.182910 1 Li s 14 1.084010 1 Li s + 89 -1.036541 6 Li s 2 0.921291 1 Li s + 27 -0.922953 1 Li dyy 24 -0.914715 1 Li dxx + 29 -0.913770 1 Li dzz 90 0.869206 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.002656D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.571681 3 H s 148 -1.571985 8 H s + 102 -1.239063 6 Li s 47 0.924219 3 H px + 49 0.924046 3 H pz 154 0.924400 8 H px + 156 0.924220 8 H pz 14 0.815065 1 Li s + 44 -0.814962 3 H px 46 -0.814805 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782357D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781947D+00 + MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586870 5 Li s 61 0.437503 5 Li s + 60 0.586846 5 Li s 61 0.437421 5 Li s + 65 0.074470 5 Li s 73 -0.047268 5 Li s + 131 0.034733 7 Li s 88 -0.034517 5 Li dzz + 83 -0.033479 5 Li dxx 86 -0.032046 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782110D+00 - MO Center= -2.9D+00, -5.6D-01, 1.4D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781900D+00 + MO Center= -2.8D+00, -5.5D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586858 7 Li s 119 0.437534 7 Li s + 118 0.586843 7 Li s 119 0.437432 7 Li s + 123 0.074394 7 Li s 131 -0.048088 7 Li s + 73 0.035740 5 Li s 141 -0.034403 7 Li dxx + 146 -0.033520 7 Li dzz 144 -0.031983 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773305D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770889D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587256 6 Li s 90 0.435297 6 Li s + 89 0.587245 6 Li s 90 0.435342 6 Li s + 94 0.082318 6 Li s 112 -0.040885 6 Li dxx + 117 -0.040891 6 Li dzz 115 -0.035520 6 Li dyy + 102 -0.030293 6 Li s 73 0.025322 5 Li s + 131 0.025215 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.748693D+00 - MO Center= -9.9D-01, -1.7D+00, -9.8D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750342D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587262 1 Li s 2 0.433533 1 Li s + 1 0.587221 1 Li s 2 0.433528 1 Li s + 6 0.097165 1 Li s 14 -0.061511 1 Li s + 24 -0.046826 1 Li dxx 29 -0.046916 1 Li dzz + 27 -0.041034 1 Li dyy 10 0.038652 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.493762D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.482640D-01 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247004 3 H s 148 0.246658 8 H s - 42 0.191171 3 H s 149 0.188216 8 H s - 40 0.181666 3 H s 147 0.181516 8 H s + 41 0.247144 3 H s 148 0.246740 8 H s + 42 0.189882 3 H s 149 0.190024 8 H s + 40 0.181328 3 H s 147 0.181285 8 H s + 14 -0.076789 1 Li s 98 0.035869 6 Li s + 33 -0.032872 2 H s 53 -0.033004 4 H s - Vector 6 Occ=1.000000D+00 E=-2.885991D-01 - MO Center= 2.2D-02, -1.3D+00, 9.7D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.891014D-01 + MO Center= 5.9D-02, -1.4D+00, 6.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300355 2 H s 52 0.289829 4 H s - 94 0.188408 6 Li s 6 0.180402 1 Li s - 31 0.172030 2 H s 51 0.165452 4 H s + 32 0.297739 2 H s 52 0.296447 4 H s + 6 0.179397 1 Li s 94 0.179998 6 Li s + 31 0.169140 2 H s 51 0.168135 4 H s + 30 0.115655 2 H s 50 0.114997 4 H s + 98 0.111850 6 Li s 123 0.109917 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.612805D-01 - MO Center= 9.1D-02, -1.3D+00, 1.8D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.612099D-01 + MO Center= 7.2D-02, -1.4D+00, 5.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.333766 4 H s 32 0.322639 2 H s - 51 -0.191433 4 H s 31 0.186170 2 H s - 65 -0.154634 5 Li s 123 0.152132 7 Li s + 52 -0.331261 4 H s 32 0.329305 2 H s + 31 0.188355 2 H s 51 -0.189121 4 H s + 65 -0.153238 5 Li s 123 0.152909 7 Li s + 30 0.124667 2 H s 50 -0.125211 4 H s + 61 0.059605 5 Li s 119 -0.059532 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.595108D-01 - MO Center= -1.4D+00, -2.2D-01, -7.3D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.596883D-01 + MO Center= -1.1D+00, -1.9D-01, -9.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.448103 7 Li s 127 0.448621 7 Li s - 65 0.393490 5 Li s 69 0.391009 5 Li s - 102 -0.283211 6 Li s 14 0.239879 1 Li s - 98 -0.198178 6 Li s 124 -0.192696 7 Li px - 33 -0.167753 2 H s 68 -0.167976 5 Li pz + 127 0.429488 7 Li s 123 0.426941 7 Li s + 69 0.423871 5 Li s 65 0.421232 5 Li s + 102 -0.273513 6 Li s 14 0.221238 1 Li s + 98 -0.181085 6 Li s 124 -0.175765 7 Li px + 68 -0.173820 5 Li pz 33 -0.161138 2 H s - Vector 9 Occ=0.000000D+00 E=-1.558290D-01 - MO Center= -6.6D-01, -1.5D-01, -1.3D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.560677D-01 + MO Center= -8.8D-01, -1.2D-01, -9.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.546593 5 Li s 131 -0.543609 7 Li s - 65 0.448044 5 Li s 69 0.424631 5 Li s - 123 -0.394645 7 Li s 127 -0.378892 7 Li s - 53 -0.223699 4 H s 68 -0.215398 5 Li pz - 33 0.205708 2 H s 17 0.190856 1 Li pz + 73 0.569340 5 Li s 131 -0.570105 7 Li s + 65 0.426841 5 Li s 123 -0.421641 7 Li s + 69 0.406069 5 Li s 127 -0.401796 7 Li s + 53 -0.214776 4 H s 33 0.212491 2 H s + 68 -0.201386 5 Li pz 124 0.198215 7 Li px - Vector 10 Occ=0.000000D+00 E=-1.455795D-01 - MO Center= 1.9D+00, -1.3D+00, 1.9D+00, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.451064D-01 + MO Center= 1.8D+00, -1.4D+00, 1.8D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.692998 6 Li s 102 0.378128 6 Li s - 94 0.318632 6 Li s 6 -0.176578 1 Li s - 33 -0.158905 2 H s 10 -0.156296 1 Li s - 53 -0.152648 4 H s + 98 0.727004 6 Li s 102 0.407836 6 Li s + 94 0.290220 6 Li s 14 -0.204387 1 Li s + 10 -0.198788 1 Li s 6 -0.176295 1 Li s + 33 -0.154672 2 H s 53 -0.153467 4 H s + 95 0.147539 6 Li px 97 0.145897 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.284760D-01 - MO Center= -7.1D-01, -2.4D+00, -6.8D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.285165D-01 + MO Center= -7.0D-01, -2.3D+00, -7.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.186558 1 Li s 10 0.701186 1 Li s - 102 -0.441087 6 Li s 131 -0.331386 7 Li s - 73 -0.327777 5 Li s 33 -0.296576 2 H s - 53 -0.294608 4 H s 6 0.193431 1 Li s - 98 0.192022 6 Li s 100 -0.153598 6 Li py + 14 1.178132 1 Li s 10 0.681598 1 Li s + 102 -0.384712 6 Li s 73 -0.351911 5 Li s + 131 -0.351372 7 Li s 33 -0.299186 2 H s + 53 -0.298226 4 H s 98 0.221958 6 Li s + 6 0.192392 1 Li s 100 -0.159683 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.166940D-01 - MO Center= -6.5D-01, -7.0D-01, -5.5D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.173696D-01 + MO Center= -5.4D-01, -7.0D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.249459 7 Li pz 70 0.238467 5 Li px - 10 -0.212629 1 Li s 100 -0.206915 6 Li py - 99 -0.163245 6 Li px 129 -0.162140 7 Li py - 101 -0.160162 6 Li pz 6 -0.157438 1 Li s - 71 -0.152382 5 Li py + 70 0.228151 5 Li px 130 0.229235 7 Li pz + 100 -0.207665 6 Li py 129 -0.170254 7 Li py + 71 -0.168520 5 Li py 6 -0.166796 1 Li s + 10 -0.155157 1 Li s 99 -0.155855 6 Li px + 101 -0.154370 6 Li pz 126 0.142444 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.076036D-01 - MO Center= -1.3D-01, -5.7D-01, -1.2D-01, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.079923D-01 + MO Center= -1.0D-01, -5.9D-01, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.685209 5 Li s 131 -1.683043 7 Li s - 17 0.646171 1 Li pz 15 -0.641082 1 Li px - 33 0.617522 2 H s 53 -0.605845 4 H s - 101 -0.347611 6 Li pz 99 0.341171 6 Li px - 128 -0.280463 7 Li px 72 0.264059 5 Li pz + 73 1.431118 5 Li s 131 -1.434136 7 Li s + 33 0.616732 2 H s 53 -0.616800 4 H s + 17 0.544088 1 Li pz 15 -0.536093 1 Li px + 101 -0.342606 6 Li pz 99 0.335466 6 Li px + 128 -0.271454 7 Li px 72 0.266546 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.008839D-01 - MO Center= -2.8D-01, -1.3D+00, -2.8D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.011662D-01 + MO Center= -2.8D-01, -1.3D+00, -2.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.434463 7 Li py 71 0.423675 5 Li py - 101 0.302006 6 Li pz 53 0.300282 4 H s - 33 -0.291306 2 H s 99 -0.291872 6 Li px - 70 -0.225967 5 Li px 130 0.225224 7 Li pz + 129 -0.449248 7 Li py 71 0.446781 5 Li py + 101 0.288919 6 Li pz 99 -0.285509 6 Li px + 33 -0.276937 2 H s 53 0.277778 4 H s + 70 -0.206159 5 Li px 130 0.205672 7 Li pz + 73 -0.199520 5 Li s 131 0.196290 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.562451D-02 - MO Center= 6.5D-01, -5.4D-01, 5.8D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.543089D-02 + MO Center= 6.1D-01, -5.2D-01, 5.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.253928 6 Li s 14 -1.663595 1 Li s - 43 -0.827722 3 H s 100 0.785484 6 Li py - 150 0.719971 8 H s 103 -0.356002 6 Li px - 105 -0.353659 6 Li pz 98 -0.314558 6 Li s - 15 -0.300844 1 Li px 104 0.301443 6 Li py + 102 2.366545 6 Li s 14 -1.813157 1 Li s + 43 -0.807880 3 H s 100 0.773702 6 Li py + 150 0.714439 8 H s 103 -0.379422 6 Li px + 105 -0.371458 6 Li pz 104 0.344343 6 Li py + 15 -0.306237 1 Li px 12 -0.303118 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.836720D-02 - MO Center= -1.1D-01, -4.9D-01, -1.7D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.760882D-02 + MO Center= -8.6D-02, -6.0D-01, -9.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.822765 6 Li s 14 -1.485830 1 Li s - 53 -0.749274 4 H s 33 -0.724686 2 H s - 12 -0.537074 1 Li py 69 0.497653 5 Li s - 72 0.497436 5 Li pz 128 0.497299 7 Li px - 127 0.483816 7 Li s 103 -0.423160 6 Li px + 102 1.575711 6 Li s 14 -1.103967 1 Li s + 53 -0.779982 4 H s 33 -0.772083 2 H s + 72 0.502204 5 Li pz 12 -0.498695 1 Li py + 128 0.500894 7 Li px 69 0.469566 5 Li s + 127 0.462684 7 Li s 103 -0.388715 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.510837D-02 - MO Center= 4.7D-01, -1.1D+00, 4.4D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.492892D-02 + MO Center= 4.8D-01, -1.1D+00, 4.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.157313 4 H s 33 1.150340 2 H s - 73 0.992578 5 Li s 131 -0.993963 7 Li s - 99 0.858144 6 Li px 101 -0.854828 6 Li pz - 130 0.476697 7 Li pz 70 -0.458607 5 Li px - 134 0.358399 7 Li pz 74 -0.344207 5 Li px + 73 1.471436 5 Li s 131 -1.431122 7 Li s + 33 1.202564 2 H s 53 -1.207702 4 H s + 101 -0.859812 6 Li pz 99 0.852930 6 Li px + 130 0.482411 7 Li pz 70 -0.475035 5 Li px + 76 0.408675 5 Li pz 134 0.400428 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.390702D-02 - MO Center= 3.3D-01, -6.5D-01, 3.3D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.382828D-02 + MO Center= 2.5D-01, -6.4D-01, 2.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.642774 6 Li s 131 -2.263165 7 Li s - 73 -2.124230 5 Li s 150 1.146137 8 H s - 43 -1.022750 3 H s 10 0.866308 1 Li s - 127 -0.858984 7 Li s 69 -0.820920 5 Li s - 104 0.694599 6 Li py 132 -0.621692 7 Li px + 102 3.844596 6 Li s 131 -2.191148 7 Li s + 73 -2.144638 5 Li s 150 1.152080 8 H s + 43 -1.027244 3 H s 127 -0.825897 7 Li s + 69 -0.818848 5 Li s 104 0.684884 6 Li py + 98 0.623123 6 Li s 10 0.598880 1 Li s - Vector 19 Occ=0.000000D+00 E=-6.871680D-02 - MO Center= 1.4D+00, 7.6D-01, 1.4D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.804734D-02 + MO Center= 1.2D+00, 9.2D-01, 1.2D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.269113 1 Li s 102 -6.858824 6 Li s - 131 -1.816400 7 Li s 73 -1.634059 5 Li s - 103 0.963558 6 Li px 105 0.963875 6 Li pz - 150 -0.928093 8 H s 10 0.850099 1 Li s - 17 0.780689 1 Li pz 15 0.746236 1 Li px + 14 9.544309 1 Li s 102 -6.131238 6 Li s + 131 -2.276682 7 Li s 73 -2.244903 5 Li s + 10 0.956541 1 Li s 103 0.904428 6 Li px + 105 0.896637 6 Li pz 150 -0.826451 8 H s + 15 0.745153 1 Li px 17 0.735170 1 Li pz - Vector 20 Occ=0.000000D+00 E=-6.520119D-02 - MO Center= -5.4D-01, 1.4D+00, -4.7D-01, r^2= 3.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.523945D-02 + MO Center= -3.8D-01, 1.3D+00, -3.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.714167 6 Li s 131 -5.266898 7 Li s - 73 -5.101549 5 Li s 14 2.250066 1 Li s - 98 1.629407 6 Li s 43 -1.598831 3 H s - 150 1.162484 8 H s 132 -1.046281 7 Li px - 76 -1.028212 5 Li pz 103 -1.020778 6 Li px + 102 8.814688 6 Li s 73 -4.751702 5 Li s + 131 -4.746302 7 Li s 43 -1.639125 3 H s + 98 1.633206 6 Li s 150 1.248927 8 H s + 103 -1.195103 6 Li px 105 -1.189815 6 Li pz + 76 -0.994395 5 Li pz 132 -0.974717 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.358607D-02 - MO Center= -5.0D-01, -3.2D+00, -4.8D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.381977D-02 + MO Center= -5.4D-01, -3.0D+00, -5.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.902207 1 Li s 102 -1.483233 6 Li s - 53 -1.309929 4 H s 33 -1.288015 2 H s - 131 -1.231379 7 Li s 73 -1.221340 5 Li s - 15 1.135642 1 Li px 17 1.139347 1 Li pz - 10 -0.986729 1 Li s 98 0.789306 6 Li s + 14 5.576733 1 Li s 102 -1.831957 6 Li s + 131 -1.430468 7 Li s 33 -1.389312 2 H s + 53 -1.395066 4 H s 73 -1.395321 5 Li s + 15 1.188866 1 Li px 17 1.172934 1 Li pz + 10 -1.164307 1 Li s 98 1.013365 6 Li s - Vector 22 Occ=0.000000D+00 E=-6.016867D-02 - MO Center= 3.6D-01, 1.1D-01, 3.7D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-5.970455D-02 + MO Center= 4.8D-01, 7.9D-02, 5.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.927997 5 Li s 131 -2.895911 7 Li s - 103 -1.394623 6 Li px 105 1.348829 6 Li pz - 76 1.234368 5 Li pz 132 -1.235739 7 Li px - 99 -1.019765 6 Li px 101 1.014986 6 Li pz - 17 -0.898591 1 Li pz 15 0.875113 1 Li px + 131 -3.587111 7 Li s 73 3.480746 5 Li s + 103 -1.464194 6 Li px 105 1.450606 6 Li pz + 132 -1.345118 7 Li px 76 1.318793 5 Li pz + 101 1.085011 6 Li pz 99 -1.076910 6 Li px + 128 -0.772449 7 Li px 72 0.758074 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.352024D-02 - MO Center= -1.2D+00, -5.0D-01, -1.2D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.281765D-02 + MO Center= -9.4D-01, -5.0D-01, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.305097 1 Li s 131 -1.935534 7 Li s - 73 -1.853522 5 Li s 102 1.227645 6 Li s - 98 1.161713 6 Li s 74 0.959606 5 Li px - 134 0.963447 7 Li pz 10 0.921300 1 Li s - 17 -0.812200 1 Li pz 15 -0.752520 1 Li px + 14 4.463044 1 Li s 73 -1.930470 5 Li s + 131 -1.931959 7 Li s 10 1.417152 1 Li s + 74 0.946130 5 Li px 134 0.949983 7 Li pz + 98 0.837779 6 Li s 69 -0.657279 5 Li s + 127 -0.647491 7 Li s 76 -0.612125 5 Li pz - Vector 24 Occ=0.000000D+00 E=-5.164548D-02 - MO Center= 2.7D+00, -9.4D-01, 2.7D+00, r^2= 3.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.173104D-02 + MO Center= 2.3D+00, -1.0D+00, 2.3D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.532821 6 Li s 14 15.408270 1 Li s - 10 3.361802 1 Li s 103 3.300995 6 Li px - 105 3.294834 6 Li pz 98 -3.068403 6 Li s - 15 2.233253 1 Li px 17 2.127415 1 Li pz - 150 -1.528173 8 H s 43 1.511231 3 H s + 14 14.861264 1 Li s 102 -13.064892 6 Li s + 10 3.259890 1 Li s 98 -3.161936 6 Li s + 103 2.834905 6 Li px 105 2.788664 6 Li pz + 15 2.121052 1 Li px 17 2.084389 1 Li pz + 150 -1.506446 8 H s 43 1.432608 3 H s - Vector 25 Occ=0.000000D+00 E=-5.040006D-02 - MO Center= -1.8D+00, 4.5D-01, -1.7D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-4.995734D-02 + MO Center= -1.8D+00, 4.8D-01, -1.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.114064 7 Li px 131 -1.101574 7 Li s - 76 1.028951 5 Li pz 128 -0.770187 7 Li px - 73 0.762322 5 Li s 72 0.742401 5 Li pz - 127 -0.720921 7 Li s 69 0.674897 5 Li s - 105 0.642239 6 Li pz 15 0.568202 1 Li px + 132 -0.984106 7 Li px 76 0.960879 5 Li pz + 127 -0.843186 7 Li s 69 0.830879 5 Li s + 128 -0.824352 7 Li px 72 0.815013 5 Li pz + 131 -0.685780 7 Li s 53 -0.609039 4 H s + 33 0.594734 2 H s 73 0.592740 5 Li s - Vector 26 Occ=0.000000D+00 E=-4.728140D-02 - MO Center= -2.3D+00, -1.9D+00, -2.0D+00, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.668400D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.476436 1 Li s 102 -8.179809 6 Li s - 10 3.070973 1 Li s 73 -2.901434 5 Li s - 131 -2.442528 7 Li s 15 2.036387 1 Li px - 16 1.711971 1 Li py 17 1.716744 1 Li pz - 74 1.055722 5 Li px 134 1.040795 7 Li pz + 14 11.510629 1 Li s 102 -6.864188 6 Li s + 10 3.025025 1 Li s 73 -2.411341 5 Li s + 131 -2.360956 7 Li s 15 1.755804 1 Li px + 17 1.693895 1 Li pz 16 1.290488 1 Li py + 134 0.986342 7 Li pz 74 0.981207 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.583958D-02 - MO Center= -1.1D+00, -2.6D+00, -1.2D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.515366D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.530593 5 Li s 131 -4.552796 7 Li s - 17 3.175263 1 Li pz 15 -2.970805 1 Li px - 103 0.898059 6 Li px 105 -0.789499 6 Li pz - 134 0.627448 7 Li pz 74 -0.585389 5 Li px - 76 0.537981 5 Li pz 132 -0.524805 7 Li px + 17 -1.837003 1 Li pz 15 1.807399 1 Li px + 73 -1.399869 5 Li s 131 1.405303 7 Li s + 105 0.951978 6 Li pz 103 -0.930731 6 Li px + 133 0.544455 7 Li py 75 -0.537618 5 Li py + 69 0.431133 5 Li s 127 -0.428617 7 Li s - Vector 28 Occ=0.000000D+00 E=-4.276418D-02 - MO Center= 7.7D-01, -1.5D+00, 5.8D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.198215D-02 + MO Center= 6.4D-01, -1.6D+00, 5.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.590644 1 Li pz 15 2.379834 1 Li px - 103 -1.649114 6 Li px 105 1.540879 6 Li pz - 133 -1.119718 7 Li py 75 1.111924 5 Li py - 76 0.959249 5 Li pz 132 -0.919286 7 Li px - 14 -0.605344 1 Li s 127 0.467701 7 Li s + 17 -2.480515 1 Li pz 15 2.379774 1 Li px + 103 -1.639981 6 Li px 105 1.590892 6 Li pz + 132 -1.104794 7 Li px 76 1.084320 5 Li pz + 133 -0.991756 7 Li py 75 0.979410 5 Li py + 101 -0.301813 6 Li pz 127 0.295864 7 Li s - Vector 29 Occ=0.000000D+00 E=-3.916293D-02 - MO Center= 9.3D-02, -1.1D+00, 5.6D-02, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.784926D-02 + MO Center= 2.1D-01, -1.2D+00, 1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.037069 1 Li s 73 -7.018131 5 Li s - 131 -6.458144 7 Li s 102 -6.173128 6 Li s - 16 4.085430 1 Li py 15 1.626053 1 Li px - 104 1.596579 6 Li py 133 -1.411152 7 Li py - 17 1.358495 1 Li pz 75 -1.347739 5 Li py + 14 21.773606 1 Li s 73 -9.025639 5 Li s + 131 -9.014775 7 Li s 16 4.133581 1 Li py + 102 -3.282343 6 Li s 104 1.795107 6 Li py + 17 1.686703 1 Li pz 15 1.676844 1 Li px + 76 -1.617614 5 Li pz 132 -1.572503 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.837020D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.707608D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.198668 1 Li s 73 -9.770294 5 Li s - 131 -9.338383 7 Li s 102 7.330876 6 Li s - 16 3.931716 1 Li py 76 -2.420901 5 Li pz - 132 -2.371793 7 Li px 103 -1.220490 6 Li px - 105 -1.157906 6 Li pz 98 0.986446 6 Li s + 14 12.732283 1 Li s 73 -10.748254 5 Li s + 131 -10.630243 7 Li s 102 9.028186 6 Li s + 16 3.870722 1 Li py 76 -2.555019 5 Li pz + 132 -2.525014 7 Li px 103 -1.436375 6 Li px + 105 -1.416432 6 Li pz 98 1.395472 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.210847D-02 - MO Center= 1.2D-01, -1.3D+00, -6.8D-02, r^2= 8.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.055934D-02 + MO Center= 4.0D-02, -1.3D+00, 9.5D-04, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.525374 1 Li s 131 -16.603240 7 Li s - 73 -14.708329 5 Li s 102 -4.797319 6 Li s - 17 4.711843 1 Li pz 132 -4.619432 7 Li px - 76 -4.472513 5 Li pz 15 3.968601 1 Li px - 104 2.848396 6 Li py 10 2.602062 1 Li s + 14 34.693689 1 Li s 131 -16.395688 7 Li s + 73 -16.292655 5 Li s 76 -4.633796 5 Li pz + 132 -4.610884 7 Li px 15 4.269752 1 Li px + 17 4.255421 1 Li pz 10 2.768645 1 Li s + 104 2.674865 6 Li py 98 -1.883695 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.136310D-02 - MO Center= -2.3D-01, -2.4D+00, -2.3D-01, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.864520D-02 + MO Center= -5.2D-01, -2.4D+00, -4.9D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.186797 5 Li s 131 -45.348952 7 Li s - 17 18.350039 1 Li pz 15 -18.234322 1 Li px - 134 6.139861 7 Li pz 74 -5.921377 5 Li px - 75 -5.535603 5 Li py 76 5.497346 5 Li pz - 133 5.471306 7 Li py 132 -5.345046 7 Li px + 131 -50.053417 7 Li s 73 49.685892 5 Li s + 17 20.289373 1 Li pz 15 -20.012011 1 Li px + 134 7.389545 7 Li pz 74 -7.207087 5 Li px + 75 -5.597292 5 Li py 133 5.575255 7 Li py + 76 5.394716 5 Li pz 132 -5.352335 7 Li px - Vector 33 Occ=0.000000D+00 E=-2.716845D-02 - MO Center= -1.5D+00, -7.4D-01, 1.1D+00, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.658987D-02 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.915538 1 Li s 131 -15.358898 7 Li s - 73 -7.439625 5 Li s 134 5.746024 7 Li pz - 102 -5.700424 6 Li s 17 4.936977 1 Li pz - 103 4.560250 6 Li px 15 -2.907114 1 Li px - 105 -2.733502 6 Li pz 16 2.669190 1 Li py + 14 54.002960 1 Li s 73 -24.417273 5 Li s + 131 -24.054131 7 Li s 134 5.573211 7 Li pz + 74 5.543512 5 Li px 16 4.637244 1 Li py + 102 -4.658286 6 Li s 76 -3.160434 5 Li pz + 132 -3.043017 7 Li px 75 2.064996 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.711861D-02 - MO Center= 6.5D-01, -1.0D+00, -2.0D+00, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.561042D-02 + MO Center= 4.6D-01, -7.4D-01, 4.0D-01, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.105047 1 Li s 73 -22.883161 5 Li s - 131 -18.309274 7 Li s 102 -10.163359 6 Li s - 74 6.448782 5 Li px 16 4.865603 1 Li py - 15 4.024737 1 Li px 105 3.717271 6 Li pz - 132 -3.140510 7 Li px 134 3.055082 7 Li pz + 73 7.425141 5 Li s 131 -7.155211 7 Li s + 17 5.268707 1 Li pz 15 -5.226200 1 Li px + 74 -4.029131 5 Li px 105 -4.038605 6 Li pz + 134 3.970554 7 Li pz 103 3.950776 6 Li px + 101 1.090489 6 Li pz 69 1.075860 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.481840D-02 - MO Center= 3.8D-01, -6.5D-01, 2.9D-01, r^2= 7.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.384655D-02 + MO Center= -8.7D-02, -2.6D-01, -1.4D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 47.398738 6 Li s 14 -35.692078 1 Li s - 103 -8.294034 6 Li px 105 -8.292531 6 Li pz - 17 -7.461030 1 Li pz 15 -7.049372 1 Li px - 73 -6.586194 5 Li s 131 -5.101176 7 Li s - 10 -2.957503 1 Li s 150 -1.875403 8 H s + 102 33.501592 6 Li s 14 -29.487530 1 Li s + 103 -5.958356 6 Li px 105 -5.917581 6 Li pz + 17 -5.612971 1 Li pz 15 -5.474097 1 Li px + 10 -5.221388 1 Li s 69 2.884991 5 Li s + 127 2.893620 7 Li s 73 -2.305619 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.304379D-02 - MO Center= -4.6D-01, -1.6D-01, -1.8D+00, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.257019D-02 + MO Center= -1.5D+00, 7.4D-03, -1.7D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.739641 7 Li s 102 -13.385966 6 Li s - 73 -11.540739 5 Li s 132 5.225186 7 Li px - 15 4.472743 1 Li px 103 4.391118 6 Li px - 14 4.296422 1 Li s 10 -3.768207 1 Li s - 76 -3.589580 5 Li pz 33 2.661660 2 H s + 131 -17.578208 7 Li s 73 16.619683 5 Li s + 102 5.244102 6 Li s 132 -5.184431 7 Li px + 76 4.955844 5 Li pz 14 -4.313158 1 Li s + 103 -3.984768 6 Li px 15 -3.020805 1 Li px + 33 -2.669198 2 H s 53 2.640890 4 H s - Vector 37 Occ=0.000000D+00 E=-2.283095D-02 - MO Center= -1.5D+00, -4.8D-01, 2.1D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.234747D-02 + MO Center= 6.2D-01, -1.1D+00, 9.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.223492 6 Li s 73 17.746214 5 Li s - 10 -6.078159 1 Li s 105 4.564151 6 Li pz - 14 4.262882 1 Li s 17 4.115361 1 Li pz - 76 4.064976 5 Li pz 131 -3.671144 7 Li s - 127 2.890653 7 Li s 69 2.457984 5 Li s + 102 37.105993 6 Li s 14 -28.248929 1 Li s + 105 -7.103190 6 Li pz 73 -6.984301 5 Li s + 103 -6.392562 6 Li px 10 5.955634 1 Li s + 17 -5.499441 1 Li pz 15 -4.777346 1 Li px + 127 -2.641858 7 Li s 69 -2.583446 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.068485D-02 - MO Center= 4.8D-01, -7.4D-01, 4.6D-01, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.888319D-02 + MO Center= -1.5D-01, -9.9D-01, -1.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.736392 1 Li s 102 -12.103609 6 Li s - 131 -8.612878 7 Li s 98 -8.323216 6 Li s - 73 -7.937758 5 Li s 10 5.097496 1 Li s - 16 3.765561 1 Li py 53 3.301278 4 H s - 33 3.201743 2 H s 17 2.915589 1 Li pz + 14 35.471868 1 Li s 102 -13.299775 6 Li s + 131 -10.753631 7 Li s 73 -10.219243 5 Li s + 98 -7.875629 6 Li s 17 4.076594 1 Li pz + 15 3.988196 1 Li px 16 3.947723 1 Li py + 53 3.857599 4 H s 33 3.824748 2 H s - Vector 39 Occ=0.000000D+00 E=-1.566027D-02 - MO Center= -6.0D-01, 5.8D-01, -4.1D-01, r^2= 6.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.466568D-02 + MO Center= -1.4D+00, -1.1D-01, -1.1D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.822783 5 Li s 131 -20.989581 7 Li s - 15 -11.250645 1 Li px 17 10.727143 1 Li pz - 127 5.908185 7 Li s 69 -5.604084 5 Li s - 11 4.708376 1 Li px 74 -4.405146 5 Li px - 134 3.876573 7 Li pz 13 -3.847030 1 Li pz + 102 18.278153 6 Li s 73 -14.203627 5 Li s + 10 -7.533154 1 Li s 98 4.728190 6 Li s + 11 -3.802476 1 Li px 76 -3.115526 5 Li pz + 103 -3.130580 6 Li px 105 -3.035347 6 Li pz + 15 2.999319 1 Li px 131 -2.726613 7 Li s - Vector 40 Occ=0.000000D+00 E=-1.548109D-02 - MO Center= -2.0D+00, -5.2D-01, -2.1D+00, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E=-1.450166D-02 + MO Center= -2.2D-01, 7.4D-01, -4.5D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.717545 1 Li s 131 -18.877232 7 Li s - 73 -11.183758 5 Li s 102 9.773701 6 Li s - 10 -6.740268 1 Li s 17 3.856022 1 Li pz - 132 -3.779777 7 Li px 16 3.327637 1 Li py - 13 -3.210835 1 Li pz 76 -3.106648 5 Li pz + 131 24.061149 7 Li s 73 -19.649449 5 Li s + 17 -10.073131 1 Li pz 15 9.739433 1 Li px + 69 6.300513 5 Li s 127 -5.948206 7 Li s + 13 4.975223 1 Li pz 102 -4.821310 6 Li s + 134 -4.425428 7 Li pz 74 4.111500 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.230647D-02 - MO Center= 6.0D-01, 1.3D+00, 6.0D-01, r^2= 5.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.180462D-02 + MO Center= 1.5D-01, 1.4D+00, 1.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.938122 1 Li s 73 -13.688855 5 Li s - 131 -13.316912 7 Li s 102 -7.121202 6 Li s - 16 5.648789 1 Li py 98 -5.401291 6 Li s - 10 4.537242 1 Li s 74 3.743141 5 Li px - 134 3.715188 7 Li pz 150 1.915787 8 H s + 14 35.599003 1 Li s 73 -19.431366 5 Li s + 131 -19.288715 7 Li s 16 5.969278 1 Li py + 134 4.485745 7 Li pz 74 4.459754 5 Li px + 98 -3.611862 6 Li s 76 -3.314851 5 Li pz + 132 -3.238624 7 Li px 102 3.043248 6 Li s - Vector 42 Occ=0.000000D+00 E= 4.153416D-04 - MO Center= -2.8D-01, -1.6D+00, -1.3D-01, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 8.126562D-05 + MO Center= 9.5D-02, -2.2D+00, 1.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.947784 1 Li s 73 -8.820702 5 Li s - 131 -8.305379 7 Li s 102 7.292357 6 Li s - 98 -2.156995 6 Li s 76 -1.860331 5 Li pz - 132 -1.816116 7 Li px 33 1.563793 2 H s - 69 -1.568155 5 Li s 127 -1.520969 7 Li s + 102 14.810568 6 Li s 14 -4.691118 1 Li s + 98 -4.355346 6 Li s 69 -4.249975 5 Li s + 127 -4.250427 7 Li s 73 -3.949694 5 Li s + 131 -3.530820 7 Li s 10 3.262050 1 Li s + 33 2.992667 2 H s 53 2.916149 4 H s - Vector 43 Occ=0.000000D+00 E= 1.566852D-03 - MO Center= 4.6D-01, 5.5D-02, 5.5D-01, r^2= 4.2D+01 + Vector 43 Occ=0.000000D+00 E= 1.249400D-03 + MO Center= -1.2D-01, 5.0D-01, -1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.598615 6 Li s 14 -14.530961 1 Li s - 127 -4.880384 7 Li s 69 -4.726309 5 Li s - 98 -3.961078 6 Li s 103 -3.562610 6 Li px - 105 -3.552596 6 Li pz 10 3.467881 1 Li s - 33 2.790121 2 H s 53 2.592863 4 H s + 14 17.571861 1 Li s 131 -6.448029 7 Li s + 73 -6.398453 5 Li s 102 -5.883097 6 Li s + 127 2.052528 7 Li s 69 2.033414 5 Li s + 98 1.517156 6 Li s 103 1.466899 6 Li px + 105 1.440951 6 Li pz 134 1.352094 7 Li pz - Vector 44 Occ=0.000000D+00 E= 5.182624D-03 - MO Center= -3.0D-01, -2.5D+00, -2.7D-01, r^2= 4.3D+01 + Vector 44 Occ=0.000000D+00 E= 5.591234D-03 + MO Center= -3.0D-01, -2.4D+00, -3.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.461535 5 Li s 131 -24.285467 7 Li s - 15 -11.832869 1 Li px 17 11.723983 1 Li pz - 33 -3.129470 2 H s 74 -3.128569 5 Li px - 134 3.132062 7 Li pz 53 3.073542 4 H s - 75 -3.043876 5 Li py 133 2.843174 7 Li py + 73 28.010841 5 Li s 131 -28.135597 7 Li s + 17 13.027431 1 Li pz 15 -12.812742 1 Li px + 33 -4.525604 2 H s 53 4.543673 4 H s + 134 3.923920 7 Li pz 74 -3.857301 5 Li px + 75 -3.311246 5 Li py 133 3.275047 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.878049D-03 - MO Center= -7.7D-01, -3.4D-01, -9.3D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.614788D-03 + MO Center= -1.2D+00, -2.2D+00, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.410731 1 Li s 102 -9.688349 6 Li s - 131 -6.502169 7 Li s 73 -3.752810 5 Li s - 17 3.600390 1 Li pz 15 2.139297 1 Li px - 10 -2.065642 1 Li s 132 -1.838219 7 Li px - 76 -1.679067 5 Li pz 72 1.576498 5 Li pz + 131 -5.398070 7 Li s 73 5.234360 5 Li s + 33 -2.479681 2 H s 53 2.487149 4 H s + 105 1.673035 6 Li pz 103 -1.572823 6 Li px + 133 1.122726 7 Li py 75 -1.093946 5 Li py + 13 1.079178 1 Li pz 127 1.078879 7 Li s - Vector 46 Occ=0.000000D+00 E= 8.180508D-03 - MO Center= -9.4D-01, -1.9D+00, -1.1D+00, r^2= 4.6D+01 + Vector 46 Occ=0.000000D+00 E= 8.250269D-03 + MO Center= -7.6D-01, -3.3D-01, -7.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.175127 7 Li s 73 13.541043 5 Li s - 15 -4.414318 1 Li px 17 4.380517 1 Li pz - 53 3.255502 4 H s 33 -3.172706 2 H s - 75 -2.214910 5 Li py 133 2.222286 7 Li py - 132 -1.809882 7 Li px 76 1.696047 5 Li pz + 14 20.181593 1 Li s 102 -11.015042 6 Li s + 73 -4.511372 5 Li s 131 -4.307565 7 Li s + 15 3.133800 1 Li px 17 3.094064 1 Li pz + 10 -2.724799 1 Li s 103 1.836124 6 Li px + 105 1.737935 6 Li pz 76 -1.617349 5 Li pz - Vector 47 Occ=0.000000D+00 E= 1.699144D-02 - MO Center= -6.7D-01, -3.5D-01, -7.1D-01, r^2= 3.8D+01 + Vector 47 Occ=0.000000D+00 E= 1.569086D-02 + MO Center= -6.2D-01, -2.6D-01, -6.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.708559 7 Li s 73 20.631959 5 Li s - 15 -6.458268 1 Li px 17 6.257528 1 Li pz - 33 -4.186862 2 H s 53 4.164255 4 H s - 132 -3.570361 7 Li px 76 3.327625 5 Li pz - 134 3.179321 7 Li pz 74 -3.041614 5 Li px + 73 17.075987 5 Li s 131 -17.101043 7 Li s + 17 4.806155 1 Li pz 15 -4.761211 1 Li px + 33 -3.971311 2 H s 53 3.943861 4 H s + 76 2.801102 5 Li pz 132 -2.780869 7 Li px + 134 2.735532 7 Li pz 74 -2.692828 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.740036D-02 - MO Center= 5.7D-01, -1.7D+00, 5.6D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 1.822948D-02 + MO Center= 5.7D-01, -1.7D+00, 5.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.937350 6 Li s 73 -17.938911 5 Li s - 131 -15.970000 7 Li s 14 11.639530 1 Li s - 98 -8.297195 6 Li s 76 -4.190379 5 Li pz - 132 -3.873988 7 Li px 105 -3.475915 6 Li pz - 103 -3.450176 6 Li px 16 3.225453 1 Li py + 102 23.977785 6 Li s 73 -18.277931 5 Li s + 131 -18.338567 7 Li s 14 13.238016 1 Li s + 98 -8.324056 6 Li s 76 -4.317983 5 Li pz + 132 -4.302942 7 Li px 103 -3.538336 6 Li px + 105 -3.462981 6 Li pz 16 3.209419 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.343835D-02 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.373611D-02 + MO Center= -9.5D-01, -1.0D+00, -9.5D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.453894 1 Li s 102 -25.573659 6 Li s - 15 5.206781 1 Li px 17 5.033708 1 Li pz - 103 4.294412 6 Li px 105 4.313384 6 Li pz - 10 -3.936786 1 Li s 98 3.460409 6 Li s - 16 2.916881 1 Li py 131 -1.949782 7 Li s + 14 31.195657 1 Li s 102 -24.123119 6 Li s + 15 5.249599 1 Li px 17 5.173927 1 Li pz + 10 -4.274989 1 Li s 103 4.250901 6 Li px + 105 4.183264 6 Li pz 98 3.888898 6 Li s + 73 -3.052941 5 Li s 131 -3.041012 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.777325D-02 - MO Center= -6.2D-01, -6.8D-01, -7.4D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.879139D-02 + MO Center= -7.5D-01, -6.2D-01, -7.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.148908 5 Li s 131 -7.966431 7 Li s - 17 4.699661 1 Li pz 15 -4.495853 1 Li px - 33 3.502238 2 H s 53 -3.264836 4 H s - 74 -2.421232 5 Li px 134 2.408890 7 Li pz - 72 1.713978 5 Li pz 103 1.628740 6 Li px + 131 -17.265274 7 Li s 73 17.175486 5 Li s + 17 8.048895 1 Li pz 15 -7.889400 1 Li px + 134 3.795705 7 Li pz 74 -3.745071 5 Li px + 33 3.665508 2 H s 53 -3.586774 4 H s + 13 -1.850810 1 Li pz 11 1.840369 1 Li px - Vector 51 Occ=0.000000D+00 E= 2.944667D-02 - MO Center= -1.1D-01, -1.3D+00, 1.0D-02, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.055334D-02 + MO Center= -1.2D-01, -1.1D+00, 9.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.614541 7 Li s 73 30.587496 5 Li s - 17 10.829859 1 Li pz 15 -10.245392 1 Li px - 132 -4.811404 7 Li px 76 4.720494 5 Li pz - 33 4.669723 2 H s 69 -4.364277 5 Li s - 127 4.195887 7 Li s 53 -4.066263 4 H s + 131 35.878196 7 Li s 73 -32.147116 5 Li s + 17 -11.719954 1 Li pz 15 10.922940 1 Li px + 69 5.126922 5 Li s 132 5.138311 7 Li px + 14 -4.943832 1 Li s 76 -4.785362 5 Li pz + 134 -4.420956 7 Li pz 127 -4.103198 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.089725D-02 - MO Center= 6.8D-02, -5.3D-01, 5.7D-02, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 3.067102D-02 + MO Center= -6.8D-02, -5.0D-01, -2.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.999225 1 Li s 131 -7.531898 7 Li s - 98 6.241204 6 Li s 73 -5.820091 5 Li s - 102 -3.973109 6 Li s 69 -2.810172 5 Li s - 127 -2.680656 7 Li s 16 2.426343 1 Li py - 99 -2.099783 6 Li px 100 2.080600 6 Li py + 14 24.527683 1 Li s 73 -15.694265 5 Li s + 102 -5.475818 6 Li s 98 5.361863 6 Li s + 15 3.581550 1 Li px 127 -3.494658 7 Li s + 131 -2.913574 7 Li s 74 2.583215 5 Li px + 16 2.389421 1 Li py 10 -2.146912 1 Li s - Vector 53 Occ=0.000000D+00 E= 3.286277D-02 - MO Center= -4.2D-01, -1.9D+00, -6.4D-01, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 3.386616D-02 + MO Center= -2.1D-01, -2.1D+00, -2.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.371112 1 Li s 102 -18.496686 6 Li s - 73 -15.657659 5 Li s 131 -13.524554 7 Li s - 53 5.217533 4 H s 33 4.586776 2 H s - 15 3.902492 1 Li px 16 3.667443 1 Li py - 17 3.058058 1 Li pz 103 3.064632 6 Li px + 14 40.667555 1 Li s 102 -13.736497 6 Li s + 73 -13.525138 5 Li s 131 -12.946841 7 Li s + 53 5.026152 4 H s 33 4.885090 2 H s + 98 -4.134470 6 Li s 15 3.215465 1 Li px + 17 2.945289 1 Li pz 74 2.646517 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.860137D-02 - MO Center= -5.8D-01, -1.7D+00, -6.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.782866D-02 + MO Center= -5.7D-01, -1.7D+00, -5.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.974971 1 Li s 73 -13.552223 5 Li s - 131 -13.495337 7 Li s 10 -12.140031 1 Li s - 102 -6.062404 6 Li s 53 -5.106849 4 H s - 69 5.028249 5 Li s 127 5.031341 7 Li s - 33 -4.924871 2 H s 98 4.644703 6 Li s + 14 34.462933 1 Li s 73 -13.770111 5 Li s + 131 -13.789790 7 Li s 10 -11.535200 1 Li s + 102 -6.052831 6 Li s 53 -5.328656 4 H s + 33 -5.244924 2 H s 69 4.945281 5 Li s + 127 4.935722 7 Li s 98 4.636991 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.940379D-02 - MO Center= -8.4D-01, -1.1D+00, -8.6D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.784571D-02 + MO Center= -1.0D+00, -9.6D-01, -1.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.000882 1 Li s 73 -7.997796 5 Li s - 131 -7.178007 7 Li s 98 -6.128864 6 Li s - 102 3.793503 6 Li s 33 3.694601 2 H s - 53 3.442256 4 H s 10 -3.272354 1 Li s - 16 3.008124 1 Li py 12 -2.326855 1 Li py + 14 14.414716 1 Li s 73 -8.679990 5 Li s + 131 -8.565148 7 Li s 98 -5.831627 6 Li s + 10 -3.510756 1 Li s 102 3.458539 6 Li s + 16 3.187747 1 Li py 33 2.862763 2 H s + 53 2.852629 4 H s 12 -2.397757 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.535958D-02 - MO Center= -6.2D-02, -5.4D-01, -5.8D-04, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.572552D-02 + MO Center= 9.1D-02, -6.8D-01, 9.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.400767 7 Li s 73 8.691030 5 Li s - 53 5.027376 4 H s 127 5.000832 7 Li s - 69 -4.799121 5 Li s 33 -4.515475 2 H s - 15 -2.635238 1 Li px 17 2.629779 1 Li pz - 132 -1.958906 7 Li px 76 1.872983 5 Li pz + 131 -7.772964 7 Li s 73 7.638828 5 Li s + 53 5.101130 4 H s 33 -5.047511 2 H s + 127 4.489120 7 Li s 69 -4.460303 5 Li s + 17 2.051653 1 Li pz 15 -2.026767 1 Li px + 76 1.709608 5 Li pz 132 -1.709430 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.664915D-02 - MO Center= -6.3D-01, -9.8D-01, -5.4D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.428515D-02 + MO Center= -6.3D-01, -1.1D+00, -6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -7.065728 2 H s 53 -6.932373 4 H s - 10 6.575538 1 Li s 13 2.183211 1 Li pz - 11 2.068113 1 Li px 94 1.423695 6 Li s - 102 1.263936 6 Li s 12 1.230844 1 Li py - 127 1.218463 7 Li s 69 1.184350 5 Li s + 33 7.600835 2 H s 53 7.609303 4 H s + 10 -6.690027 1 Li s 11 -2.154738 1 Li px + 13 -2.123754 1 Li pz 14 1.556391 1 Li s + 94 -1.450568 6 Li s 127 -1.283481 7 Li s + 69 -1.267143 5 Li s 98 -1.234487 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.985006D-02 - MO Center= 4.7D-01, 3.0D+00, 4.9D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 7.965102D-02 + MO Center= 5.2D-01, 3.4D+00, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.773949 6 Li s 14 -9.359036 1 Li s - 150 -5.048321 8 H s 43 4.836172 3 H s - 73 -4.501605 5 Li s 131 -4.394194 7 Li s - 103 -3.127147 6 Li px 105 -3.092113 6 Li pz - 53 2.650477 4 H s 33 2.636711 2 H s + 102 19.849781 6 Li s 14 -12.166447 1 Li s + 150 -5.155173 8 H s 43 5.023779 3 H s + 73 -3.816815 5 Li s 131 -3.602102 7 Li s + 103 -3.202392 6 Li px 105 -3.166267 6 Li pz + 149 2.646920 8 H s 42 -2.604064 3 H s - Vector 59 Occ=0.000000D+00 E= 8.237045D-02 - MO Center= -5.3D-01, -1.5D+00, -5.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.409282D-02 + MO Center= -5.9D-01, -1.3D+00, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.996412 5 Li s 131 -5.847844 7 Li s - 69 -5.119962 5 Li s 127 5.074354 7 Li s - 11 4.017174 1 Li px 13 -4.000545 1 Li pz - 17 3.203955 1 Li pz 15 -3.128772 1 Li px - 70 1.813835 5 Li px 130 -1.789906 7 Li pz + 131 5.923254 7 Li s 73 -5.872726 5 Li s + 69 5.722649 5 Li s 127 -5.688152 7 Li s + 13 4.165574 1 Li pz 11 -4.093313 1 Li px + 17 -3.058961 1 Li pz 15 3.008154 1 Li px + 130 2.076353 7 Li pz 70 -2.058499 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.005246D-02 - MO Center= -3.0D-02, -7.1D-01, -1.3D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.948493D-02 + MO Center= 4.5D-02, -8.6D-01, 4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.673755 1 Li s 98 -6.311925 6 Li s - 131 -4.356317 7 Li s 73 -4.297271 5 Li s - 10 4.187881 1 Li s 33 3.256845 2 H s - 53 3.258978 4 H s 102 -3.111940 6 Li s - 127 -2.670967 7 Li s 69 -2.556127 5 Li s + 14 10.488837 1 Li s 98 -6.314534 6 Li s + 73 -4.580268 5 Li s 131 -4.589149 7 Li s + 10 4.198256 1 Li s 33 3.798678 2 H s + 53 3.798443 4 H s 127 -2.955988 7 Li s + 69 -2.905969 5 Li s 99 1.805703 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.124081D-01 - MO Center= -6.4D-01, -7.2D-01, -6.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.107001D-01 + MO Center= -5.9D-01, -7.1D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.563563 2 H s 53 -2.548184 4 H s - 11 1.112227 1 Li px 13 -1.094091 1 Li pz - 52 0.958400 4 H s 32 -0.935169 2 H s - 83 0.582633 5 Li dxx 146 -0.576168 7 Li dzz - 142 0.441830 7 Li dxy 143 -0.431741 7 Li dxz + 33 2.448471 2 H s 53 -2.458037 4 H s + 13 -0.926056 1 Li pz 11 0.911930 1 Li px + 32 -0.879016 2 H s 52 0.880835 4 H s + 83 0.543543 5 Li dxx 146 -0.533428 7 Li dzz + 131 -0.504066 7 Li s 73 0.458799 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.209548D-01 - MO Center= -2.3D-01, -1.1D+00, -7.7D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.226741D-01 + MO Center= -1.7D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.159831 4 H s 10 2.886471 1 Li s - 33 -1.635598 2 H s 98 -1.391385 6 Li s - 11 1.372721 1 Li px 14 1.164907 1 Li s - 94 1.130776 6 Li s 99 0.957623 6 Li px - 131 -0.926166 7 Li s 97 -0.817734 6 Li pz + 10 3.076463 1 Li s 53 -2.683331 4 H s + 33 -2.422741 2 H s 98 -1.313492 6 Li s + 94 1.185124 6 Li s 11 1.052260 1 Li px + 14 1.032149 1 Li s 13 0.912391 1 Li pz + 99 0.861167 6 Li px 101 0.812410 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.235464D-01 - MO Center= -1.9D-01, -9.1D-01, -3.9D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.260126D-01 + MO Center= -2.6D-01, -9.2D-01, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.187272 2 H s 53 -3.131811 4 H s - 13 -2.126256 1 Li pz 73 1.714001 5 Li s - 11 1.644935 1 Li px 131 -1.532650 7 Li s - 69 -1.214054 5 Li s 17 1.200570 1 Li pz - 15 -1.075161 1 Li px 127 1.008798 7 Li s + 33 3.739073 2 H s 53 -3.559812 4 H s + 13 -2.145965 1 Li pz 11 2.042314 1 Li px + 73 1.653354 5 Li s 131 -1.627858 7 Li s + 69 -1.486250 5 Li s 127 1.453975 7 Li s + 17 1.170967 1 Li pz 15 -1.133111 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.370053D-01 - MO Center= -5.2D-01, -9.7D-01, -5.7D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.374076D-01 + MO Center= -4.9D-01, -9.6D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.246214 1 Li s 98 -2.450775 6 Li s - 53 2.047260 4 H s 69 -1.994414 5 Li s - 127 -1.991318 7 Li s 33 1.932989 2 H s - 14 1.529488 1 Li s 6 -0.877704 1 Li s - 101 0.861163 6 Li pz 99 0.852839 6 Li px + 10 2.833460 1 Li s 98 -2.464775 6 Li s + 33 2.177836 2 H s 53 2.146038 4 H s + 127 -1.931741 7 Li s 69 -1.905801 5 Li s + 14 1.340304 1 Li s 99 0.874024 6 Li px + 101 0.859526 6 Li pz 6 -0.810327 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.420287D-01 - MO Center= -6.8D-01, -8.3D-01, -6.4D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.411316D-01 + MO Center= -6.2D-01, -8.6D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.022245 7 Li s 73 3.952038 5 Li s - 53 3.354850 4 H s 33 -3.284256 2 H s - 17 1.745159 1 Li pz 15 -1.710459 1 Li px - 69 -1.525785 5 Li s 127 1.505175 7 Li s - 11 0.803669 1 Li px 13 -0.799652 1 Li pz + 53 -3.755296 4 H s 131 3.730470 7 Li s + 33 3.700972 2 H s 73 -3.703745 5 Li s + 69 1.802201 5 Li s 127 -1.764603 7 Li s + 17 -1.635048 1 Li pz 15 1.602239 1 Li px + 11 -0.901282 1 Li px 13 0.904941 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.558762D-01 - MO Center= -6.1D-01, -7.8D-01, -6.0D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.561562D-01 + MO Center= -5.6D-01, -7.7D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.624316 1 Li s 98 -4.079203 6 Li s - 33 3.127917 2 H s 53 2.946644 4 H s - 127 -1.776993 7 Li s 69 -1.709995 5 Li s - 12 1.261736 1 Li py 84 1.167106 5 Li dxy - 145 1.164672 7 Li dyz 6 -1.039930 1 Li s + 10 4.138053 1 Li s 98 -3.857609 6 Li s + 33 3.364545 2 H s 53 3.333981 4 H s + 69 -1.771164 5 Li s 127 -1.778640 7 Li s + 102 1.249509 6 Li s 84 1.156617 5 Li dxy + 145 1.153398 7 Li dyz 12 1.081227 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.702222D-01 - MO Center= 1.2D-01, -1.1D+00, 7.6D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.729713D-01 + MO Center= 1.1D-01, -1.1D+00, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.171317 4 H s 33 1.132273 2 H s - 87 -0.997046 5 Li dyz 142 0.987172 7 Li dxy - 32 0.940871 2 H s 116 -0.942122 6 Li dyz - 52 -0.902005 4 H s 113 0.903117 6 Li dxy - 73 -0.823012 5 Li s 131 0.800869 7 Li s + 53 -1.131296 4 H s 33 1.116695 2 H s + 32 1.012562 2 H s 52 -1.009205 4 H s + 87 -1.005246 5 Li dyz 142 1.008490 7 Li dxy + 116 -0.930113 6 Li dyz 113 0.910037 6 Li dxy + 73 -0.833795 5 Li s 131 0.826214 7 Li s - Vector 68 Occ=0.000000D+00 E= 1.850939D-01 - MO Center= -2.5D-01, -7.1D-01, -2.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.852685D-01 + MO Center= -2.7D-01, -7.3D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.006321 6 Li s 14 -2.708763 1 Li s - 10 2.432462 1 Li s 98 -1.826847 6 Li s - 131 -1.143959 7 Li s 73 -1.099937 5 Li s - 142 -1.018797 7 Li dxy 87 -0.977723 5 Li dyz - 103 -0.872258 6 Li px 105 -0.851151 6 Li pz + 102 4.365849 6 Li s 14 -2.988050 1 Li s + 10 2.447866 1 Li s 98 -1.722581 6 Li s + 142 -0.993580 7 Li dxy 87 -0.987100 5 Li dyz + 103 -0.770061 6 Li px 11 0.764283 1 Li px + 105 -0.758651 6 Li pz 13 0.752036 1 Li pz - Vector 69 Occ=0.000000D+00 E= 2.070962D-01 - MO Center= 2.9D-02, -1.3D+00, 2.7D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.076328D-01 + MO Center= 3.4D-02, -1.3D+00, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.645826 1 Li s 10 3.426707 1 Li s - 69 -3.323104 5 Li s 127 -3.330195 7 Li s - 53 3.027838 4 H s 33 2.923097 2 H s - 131 -1.817880 7 Li s 73 -1.758706 5 Li s - 114 1.441990 6 Li dxz 72 -1.223720 5 Li pz + 14 3.747749 1 Li s 33 3.377709 2 H s + 53 3.384087 4 H s 10 3.281521 1 Li s + 69 -3.275191 5 Li s 127 -3.265063 7 Li s + 73 -1.618087 5 Li s 131 -1.608904 7 Li s + 114 1.473659 6 Li dxz 98 -1.326750 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.202388D-01 - MO Center= 9.6D-02, -1.2D+00, 4.4D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.215697D-01 + MO Center= 2.6D-01, -1.2D+00, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -4.757160 6 Li s 14 4.482264 1 Li s - 73 -4.141538 5 Li s 33 3.846313 2 H s - 99 1.669917 6 Li px 127 1.470034 7 Li s - 15 1.462298 1 Li px 69 1.012821 5 Li s - 128 1.004401 7 Li px 115 0.925449 6 Li dyy + 98 -5.456904 6 Li s 14 5.264715 1 Li s + 73 -3.237487 5 Li s 131 -3.185598 7 Li s + 33 2.271611 2 H s 53 2.181829 4 H s + 69 1.523529 5 Li s 127 1.513670 7 Li s + 99 1.365326 6 Li px 102 1.366269 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.204510D-01 - MO Center= -2.9D-01, -1.3D+00, -3.3D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.229214D-01 + MO Center= -4.7D-01, -1.4D+00, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.400123 7 Li s 53 -3.886591 4 H s - 98 2.471667 6 Li s 33 2.202642 2 H s - 14 -2.169148 1 Li s 17 -2.049409 1 Li pz - 73 -2.032753 5 Li s 15 1.523260 1 Li px - 101 -1.413818 6 Li pz 69 -1.290700 5 Li s + 131 -3.725022 7 Li s 73 3.681005 5 Li s + 33 -3.201599 2 H s 53 3.182851 4 H s + 17 2.145189 1 Li pz 15 -2.104496 1 Li px + 9 1.295721 1 Li pz 7 -1.262858 1 Li px + 84 1.046162 5 Li dxy 145 -1.049667 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.393862D-01 - MO Center= -3.3D-01, -1.5D+00, -3.1D-01, r^2= 1.4D+01 + Vector 72 Occ=0.000000D+00 E= 2.364630D-01 + MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.303614 6 Li s 33 6.072995 2 H s - 53 5.843972 4 H s 14 4.445396 1 Li s - 6 -1.978427 1 Li s 73 -1.581482 5 Li s - 101 1.553297 6 Li pz 99 1.455422 6 Li px - 131 -1.332155 7 Li s 32 1.234198 2 H s + 98 -6.802670 6 Li s 33 6.243939 2 H s + 53 6.268823 4 H s 14 3.670616 1 Li s + 6 -1.791624 1 Li s 99 1.571046 6 Li px + 101 1.564712 6 Li pz 94 -1.408494 6 Li s + 131 -1.372819 7 Li s 73 -1.313914 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.440199D-01 - MO Center= 5.3D-02, -1.1D+00, -8.2D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.454126D-01 + MO Center= -1.4D-02, -1.2D+00, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.730797 4 H s 131 -3.163584 7 Li s - 69 -2.797848 5 Li s 33 -2.708118 2 H s - 127 2.672372 7 Li s 73 2.648015 5 Li s - 52 1.881130 4 H s 32 -1.640051 2 H s - 68 -1.089080 5 Li pz 65 -1.078792 5 Li s + 53 -3.812206 4 H s 33 3.667625 2 H s + 131 3.009738 7 Li s 73 -2.920056 5 Li s + 69 2.848388 5 Li s 127 -2.825674 7 Li s + 52 -2.257949 4 H s 32 2.218910 2 H s + 65 1.267772 5 Li s 68 1.267509 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.618486D-01 - MO Center= -9.5D-01, -1.4D+00, -9.2D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.608825D-01 + MO Center= -9.7D-01, -1.2D+00, -9.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.558874 4 H s 29 -1.503986 1 Li dzz - 24 1.474726 1 Li dxx 32 1.328694 2 H s - 127 0.552302 7 Li s 9 -0.546239 1 Li pz - 146 -0.506312 7 Li dzz 83 0.483645 5 Li dxx - 7 0.427375 1 Li px 128 0.425844 7 Li px + 52 -1.483995 4 H s 32 1.424746 2 H s + 24 1.362932 1 Li dxx 29 -1.367151 1 Li dzz + 127 0.721886 7 Li s 69 -0.687663 5 Li s + 83 0.582739 5 Li dxx 146 -0.585253 7 Li dzz + 128 0.539772 7 Li px 72 -0.535491 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.730079D-01 - MO Center= 1.8D-01, -1.4D+00, 2.6D-01, r^2= 1.7D+01 + Vector 75 Occ=0.000000D+00 E= 2.720577D-01 + MO Center= 1.9D-01, -1.2D+00, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.345267 6 Li s 33 4.996454 2 H s - 53 4.796379 4 H s 94 -4.638271 6 Li s - 32 3.368934 2 H s 95 3.307487 6 Li px - 97 3.215400 6 Li pz 52 3.035120 4 H s - 123 -2.613074 7 Li s 73 -2.566788 5 Li s + 33 4.957503 2 H s 53 4.950701 4 H s + 94 -4.652120 6 Li s 102 4.549045 6 Li s + 32 4.027346 2 H s 52 3.966028 4 H s + 95 3.095439 6 Li px 97 3.039712 6 Li pz + 123 -2.954734 7 Li s 65 -2.910462 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.754700D-01 - MO Center= -4.5D-01, -6.7D-01, -4.3D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.724242D-01 + MO Center= -5.7D-01, -8.7D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.244797 1 Li s 73 -3.609261 5 Li s - 131 -3.268757 7 Li s 32 2.634695 2 H s - 52 2.464195 4 H s 94 -2.304211 6 Li s - 102 -1.918787 6 Li s 95 1.667643 6 Li px - 97 1.639892 6 Li pz 123 -1.448342 7 Li s + 14 9.736754 1 Li s 102 -3.812247 6 Li s + 73 -2.854523 5 Li s 131 -2.824503 7 Li s + 32 1.972430 2 H s 52 1.949236 4 H s + 25 1.205546 1 Li dxy 28 1.199449 1 Li dyz + 27 1.128329 1 Li dyy 94 -1.078939 6 Li s - Vector 77 Occ=0.000000D+00 E= 2.965568D-01 - MO Center= -2.2D-01, -1.1D+00, -2.6D-02, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.956841D-01 + MO Center= -3.1D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.553961 1 Li s 102 -10.218437 6 Li s - 73 -6.489772 5 Li s 10 -5.919618 1 Li s - 33 3.990350 2 H s 7 -3.955383 1 Li px - 6 -3.876276 1 Li s 97 -3.828782 6 Li pz - 32 3.528829 2 H s 9 -3.222232 1 Li pz + 73 9.685207 5 Li s 131 -9.671682 7 Li s + 53 5.406868 4 H s 33 -5.366629 2 H s + 32 -4.856712 2 H s 52 4.862836 4 H s + 65 -3.229037 5 Li s 123 3.194452 7 Li s + 68 -3.178485 5 Li pz 124 3.144811 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.989495D-01 - MO Center= -2.8D-01, -1.1D+00, -4.4D-01, r^2= 1.9D+01 + Vector 78 Occ=0.000000D+00 E= 3.009749D-01 + MO Center= -9.7D-02, -1.1D+00, -9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.817333 7 Li s 73 -7.920655 5 Li s - 14 -6.515185 1 Li s 53 -6.108731 4 H s - 52 -5.340614 4 H s 33 4.068095 2 H s - 32 3.848768 2 H s 95 3.534590 6 Li px - 102 3.454607 6 Li s 17 -3.431351 1 Li pz + 14 16.842182 1 Li s 102 -9.677246 6 Li s + 10 -6.683169 1 Li s 6 -4.053310 1 Li s + 131 -3.658797 7 Li s 7 -3.596657 1 Li px + 9 -3.600534 1 Li pz 73 -3.296811 5 Li s + 94 3.309255 6 Li s 95 -2.986547 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.253968D-01 - MO Center= -4.4D-01, -4.7D-01, -5.9D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.264087D-01 + MO Center= -3.3D-01, -5.3D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.697327 6 Li s 73 -4.019276 5 Li s - 131 -3.389920 7 Li s 10 -2.992433 1 Li s - 65 2.899902 5 Li s 26 2.681784 1 Li dxz - 123 2.694411 7 Li s 94 -2.153480 6 Li s - 69 1.885602 5 Li s 95 1.813757 6 Li px + 102 8.201604 6 Li s 73 -3.945344 5 Li s + 131 -3.921961 7 Li s 26 2.714426 1 Li dxz + 94 -2.717471 6 Li s 65 2.571669 5 Li s + 123 2.555923 7 Li s 95 2.199906 6 Li px + 98 -2.176483 6 Li s 97 2.148857 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.486945D-01 - MO Center= -1.1D-01, 1.9D-01, -6.7D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.490972D-01 + MO Center= 1.5D-01, 1.8D+00, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.937864 5 Li s 14 -6.608859 1 Li s - 131 -3.071866 7 Li s 7 2.376839 1 Li px - 69 -2.371003 5 Li s 32 2.232348 2 H s - 33 2.199467 2 H s 15 -2.101738 1 Li px - 102 2.098268 6 Li s 65 -2.009643 5 Li s + 14 8.873049 1 Li s 73 -5.950223 5 Li s + 6 -2.187509 1 Li s 131 -1.874812 7 Li s + 69 1.815050 5 Li s 32 -1.672223 2 H s + 33 -1.675146 2 H s 102 -1.630540 6 Li s + 65 1.568251 5 Li s 10 -1.460331 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.488795D-01 - MO Center= -5.6D-01, 4.8D-01, -6.0D-02, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.494154D-01 + MO Center= -7.2D-01, -6.6D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.750323 7 Li s 14 7.088400 1 Li s - 73 2.498024 5 Li s 127 2.298726 7 Li s - 102 -2.243606 6 Li s 52 -2.231148 4 H s - 53 -2.227208 4 H s 9 -2.188698 1 Li pz - 17 1.989690 1 Li pz 123 1.995248 7 Li s + 131 10.373625 7 Li s 73 -8.703770 5 Li s + 17 -3.478013 1 Li pz 15 3.412055 1 Li px + 53 2.794349 4 H s 9 2.547124 1 Li pz + 52 2.540461 4 H s 33 -2.288826 2 H s + 123 -2.201655 7 Li s 7 -2.151064 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.552177D-01 - MO Center= -1.3D-01, -4.4D-01, -2.2D-01, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.578244D-01 + MO Center= -4.6D-01, -7.6D-01, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.092610 1 Li s 10 -3.244260 1 Li s - 131 -2.652136 7 Li s 73 -2.505998 5 Li s - 6 -2.133211 1 Li s 26 1.248315 1 Li dxz - 53 -1.101408 4 H s 27 1.093311 1 Li dyy - 33 -1.097103 2 H s 127 0.931512 7 Li s + 73 6.937605 5 Li s 131 -6.919526 7 Li s + 53 -2.900792 4 H s 33 2.861903 2 H s + 17 2.103481 1 Li pz 15 -2.066759 1 Li px + 32 1.805174 2 H s 52 -1.796759 4 H s + 97 -1.423611 6 Li pz 95 1.408307 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.558351D-01 - MO Center= -4.7D-01, -6.0D-01, -4.2D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.612871D-01 + MO Center= -1.2D-01, -5.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.421699 5 Li s 131 -7.357170 7 Li s - 33 3.239860 2 H s 53 -3.252077 4 H s - 17 2.272369 1 Li pz 15 -2.231067 1 Li px - 32 2.044810 2 H s 52 -1.995371 4 H s - 95 1.501947 6 Li px 97 -1.468618 6 Li pz + 14 6.076044 1 Li s 10 -3.573649 1 Li s + 131 -2.867970 7 Li s 73 -2.844813 5 Li s + 6 -2.441669 1 Li s 127 1.245911 7 Li s + 53 -1.235809 4 H s 69 1.239679 5 Li s + 27 1.228702 1 Li dyy 33 -1.205107 2 H s - Vector 84 Occ=0.000000D+00 E= 3.621164D-01 - MO Center= -8.3D-01, -4.5D-01, -7.0D-01, r^2= 1.6D+01 + Vector 84 Occ=0.000000D+00 E= 3.626520D-01 + MO Center= -7.3D-01, -3.9D-01, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -0.996623 7 Li pz 66 0.968250 5 Li px - 7 0.908973 1 Li px 125 0.903152 7 Li py - 9 -0.891045 1 Li pz 67 -0.891733 5 Li py - 121 -0.782840 7 Li py 63 0.753260 5 Li py - 52 -0.731748 4 H s 129 -0.688743 7 Li py + 73 0.981731 5 Li s 125 -0.931707 7 Li py + 67 0.924922 5 Li py 131 -0.922180 7 Li s + 126 0.893654 7 Li pz 66 -0.882320 5 Li px + 9 0.866491 1 Li pz 7 -0.852916 1 Li px + 121 0.813020 7 Li py 63 -0.800679 5 Li py - Vector 85 Occ=0.000000D+00 E= 3.701731D-01 - MO Center= -3.7D-01, -7.5D-02, -4.5D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.693465D-01 + MO Center= -4.7D-01, -4.5D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.034232 1 Li s 102 -4.537643 6 Li s - 131 -3.328321 7 Li s 73 -3.146195 5 Li s - 53 -2.097018 4 H s 33 -1.980737 2 H s - 6 -1.104909 1 Li s 16 1.081832 1 Li py - 67 -0.925737 5 Li py 125 -0.891927 7 Li py + 14 12.263172 1 Li s 131 -4.102037 7 Li s + 73 -4.057325 5 Li s 102 -3.974322 6 Li s + 53 -2.011022 4 H s 33 -1.991934 2 H s + 6 -1.169497 1 Li s 16 1.109430 1 Li py + 94 -1.106514 6 Li s 117 1.019607 6 Li dzz - Vector 86 Occ=0.000000D+00 E= 3.764856D-01 - MO Center= -3.4D-01, -9.6D-01, -4.9D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.765869D-01 + MO Center= -4.1D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.003314 1 Li s 33 2.734403 2 H s - 53 2.686200 4 H s 98 -2.339691 6 Li s - 10 2.206901 1 Li s 102 -2.155269 6 Li s - 6 1.509086 1 Li s 52 1.271451 4 H s - 32 1.186233 2 H s 69 -1.171208 5 Li s + 14 3.399697 1 Li s 53 2.985419 4 H s + 33 2.959176 2 H s 98 -2.705625 6 Li s + 10 2.197218 1 Li s 6 1.593393 1 Li s + 52 1.353176 4 H s 32 1.341192 2 H s + 69 -1.194949 5 Li s 127 -1.188354 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.817939D-01 - MO Center= 2.5D-01, -1.0D+00, 4.0D-01, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 3.858418D-01 + MO Center= 2.1D-01, -1.1D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.610796 4 H s 33 1.490453 2 H s - 131 0.835437 7 Li s 101 -0.625266 6 Li pz - 14 -0.594170 1 Li s 31 0.592372 2 H s - 99 0.570198 6 Li px 93 -0.561008 6 Li pz - 51 -0.554978 4 H s 91 0.541323 6 Li px + 33 2.043305 2 H s 53 -2.023635 4 H s + 9 0.789652 1 Li pz 7 -0.749602 1 Li px + 13 -0.752429 1 Li pz 11 0.722029 1 Li px + 126 0.669232 7 Li pz 66 -0.650495 5 Li px + 101 -0.633435 6 Li pz 31 0.628891 2 H s - Vector 88 Occ=0.000000D+00 E= 3.885040D-01 - MO Center= -1.4D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.892545D-01 + MO Center= -2.6D-01, -1.1D+00, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.047570 1 Li s 73 -4.384895 5 Li s - 131 -4.375902 7 Li s 102 3.205153 6 Li s - 94 -2.946712 6 Li s 98 -2.572238 6 Li s - 117 2.187195 6 Li dzz 112 2.158323 6 Li dxx - 115 2.041982 6 Li dyy 7 -1.675768 1 Li px + 14 4.599092 1 Li s 73 -3.552829 5 Li s + 131 -3.519187 7 Li s 102 2.914605 6 Li s + 94 -2.673615 6 Li s 98 -2.062170 6 Li s + 115 1.770364 6 Li dyy 112 1.704115 6 Li dxx + 117 1.711829 6 Li dzz 7 -1.287749 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.946326D-01 - MO Center= 5.2D-01, -8.4D-01, 4.1D-01, r^2= 9.7D+00 + Vector 89 Occ=0.000000D+00 E= 3.957136D-01 + MO Center= 5.3D-01, -7.6D-01, 5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.717765 1 Li s 102 -3.324610 6 Li s - 96 1.444707 6 Li py 94 -1.137439 6 Li s - 131 -1.112774 7 Li s 73 -1.078803 5 Li s - 92 -1.024570 6 Li py 100 -0.979073 6 Li py - 65 -0.953572 5 Li s 123 -0.892558 7 Li s + 14 3.912496 1 Li s 102 -2.341355 6 Li s + 96 1.412981 6 Li py 94 -1.229282 6 Li s + 65 -1.044804 5 Li s 123 -1.040794 7 Li s + 92 -1.018297 6 Li py 100 -0.965282 6 Li py + 8 -0.766411 1 Li py 83 0.707754 5 Li dxx - Vector 90 Occ=0.000000D+00 E= 4.019000D-01 - MO Center= -7.6D-01, -9.9D-01, -6.6D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.046872D-01 + MO Center= -5.4D-01, -9.8D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.550622 1 Li pz 7 2.343360 1 Li px - 33 -2.134760 2 H s 53 2.136217 4 H s - 126 -1.975738 7 Li pz 66 1.889438 5 Li px - 146 1.854525 7 Li dzz 83 -1.812385 5 Li dxx - 95 -1.690194 6 Li px 13 1.665434 1 Li pz + 9 -2.523249 1 Li pz 7 2.470586 1 Li px + 126 -2.063048 7 Li pz 66 2.034830 5 Li px + 146 1.860043 7 Li dzz 83 -1.837645 5 Li dxx + 97 1.634788 6 Li pz 53 1.622912 4 H s + 95 -1.613352 6 Li px 33 -1.602353 2 H s - Vector 91 Occ=0.000000D+00 E= 4.197056D-01 - MO Center= -8.3D-01, -1.7D+00, -8.3D-01, r^2= 7.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.175036D-01 + MO Center= -8.9D-01, -1.6D+00, -8.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.979921 1 Li s 131 -2.764032 7 Li s - 73 -2.729923 5 Li s 8 -1.362083 1 Li py - 6 -1.249329 1 Li s 102 -1.241315 6 Li s - 4 1.091493 1 Li py 26 -1.087590 1 Li dxz - 29 1.047637 1 Li dzz 24 1.035126 1 Li dxx + 14 6.387506 1 Li s 131 -2.718140 7 Li s + 73 -2.704327 5 Li s 8 -1.492867 1 Li py + 4 1.132954 1 Li py 12 1.123866 1 Li py + 26 -0.919563 1 Li dxz 6 -0.853088 1 Li s + 29 0.773942 1 Li dzz 24 0.756495 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.288597D-01 - MO Center= -9.9D-02, -1.5D+00, -1.2D-01, r^2= 9.6D+00 + Vector 92 Occ=0.000000D+00 E= 4.245264D-01 + MO Center= -1.3D-01, -1.5D+00, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.137093 1 Li dxz 7 3.168625 1 Li px - 97 3.142993 6 Li pz 95 3.121098 6 Li px - 9 2.988768 1 Li pz 114 -2.819075 6 Li dxz - 6 2.288426 1 Li s 112 -2.126282 6 Li dxx - 117 -2.124228 6 Li dzz 94 -1.258102 6 Li s + 26 4.308737 1 Li dxz 95 3.103953 6 Li px + 7 3.087725 1 Li px 97 3.061764 6 Li pz + 9 3.023163 1 Li pz 114 -2.816079 6 Li dxz + 112 -2.337262 6 Li dxx 117 -2.296394 6 Li dzz + 6 1.757082 1 Li s 14 -1.202949 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.485251D-01 - MO Center= -4.5D-01, -1.3D+00, -2.6D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.480582D-01 + MO Center= -3.9D-01, -1.2D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.550830 4 H s 32 4.064111 2 H s - 14 -3.029144 1 Li s 124 -2.960014 7 Li px - 53 2.867900 4 H s 33 2.687720 2 H s - 68 -2.574796 5 Li pz 102 2.554862 6 Li s - 26 -2.487689 1 Li dxz 141 -2.434258 7 Li dxx + 32 4.937236 2 H s 52 4.938254 4 H s + 53 3.546047 4 H s 33 3.469446 2 H s + 68 -2.909530 5 Li pz 124 -2.895318 7 Li px + 14 -2.661986 1 Li s 26 -2.644253 1 Li dxz + 98 -2.585472 6 Li s 102 2.305829 6 Li s - Vector 94 Occ=0.000000D+00 E= 4.514407D-01 - MO Center= -1.5D-01, -1.3D+00, -2.4D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.542868D-01 + MO Center= -1.9D-01, -1.2D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.708644 2 H s 9 -4.507535 1 Li pz - 7 4.156284 1 Li px 52 -4.050353 4 H s - 95 2.562998 6 Li px 13 2.219296 1 Li pz - 69 2.101090 5 Li s 97 -2.102635 6 Li pz - 11 -2.069330 1 Li px 127 -2.068549 7 Li s + 32 4.753476 2 H s 52 -4.721046 4 H s + 9 -4.481011 1 Li pz 7 4.397795 1 Li px + 97 -2.551048 6 Li pz 95 2.510019 6 Li px + 69 2.447959 5 Li s 127 -2.428819 7 Li s + 13 2.211338 1 Li pz 11 -2.172414 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.650407D-01 - MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 4.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.669793D-01 + MO Center= 5.0D-01, 3.5D+00, 5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.965865 7 Li s 69 0.904325 5 Li s - 9 0.769925 1 Li pz 7 -0.763707 1 Li px - 52 0.604065 4 H s 32 -0.600249 2 H s - 95 -0.422042 6 Li px 97 0.418474 6 Li pz - 128 -0.413506 7 Li px 156 0.408873 8 H pz + 9 -1.001618 1 Li pz 127 0.978357 7 Li s + 7 0.943487 1 Li px 69 -0.947717 5 Li s + 32 0.827942 2 H s 52 -0.800778 4 H s + 97 -0.567244 6 Li pz 95 0.526437 6 Li px + 126 -0.437338 7 Li pz 143 -0.433473 7 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.676114D-01 - MO Center= -4.4D-01, -3.9D-01, -4.3D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.685004D-01 + MO Center= -4.0D-01, -3.2D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.933000 1 Li dzz 24 3.887099 1 Li dxx - 10 -2.600519 1 Li s 6 -2.487267 1 Li s - 9 2.301013 1 Li pz 7 2.231118 1 Li px - 27 2.229339 1 Li dyy 32 -2.198818 2 H s - 98 2.203565 6 Li s 52 -2.161021 4 H s + 24 3.890884 1 Li dxx 29 3.896459 1 Li dzz + 6 -2.538504 1 Li s 52 -2.433278 4 H s + 7 2.407671 1 Li px 32 -2.405856 2 H s + 9 2.351931 1 Li pz 10 -2.103870 1 Li s + 27 2.059414 1 Li dyy 98 1.788811 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.874411D-01 - MO Center= -8.8D-02, -1.3D+00, -1.7D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.905725D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -3.751024 4 H s 32 3.530966 2 H s - 68 2.124262 5 Li pz 88 1.988238 5 Li dzz - 124 -1.974043 7 Li px 141 -1.868799 7 Li dxx - 73 -1.814388 5 Li s 131 1.762721 7 Li s - 65 -1.532611 5 Li s 123 1.469471 7 Li s + 52 -4.078232 4 H s 32 4.057867 2 H s + 131 2.146082 7 Li s 73 -2.133313 5 Li s + 68 2.080518 5 Li pz 124 -2.038980 7 Li px + 88 1.885807 5 Li dzz 141 -1.853750 7 Li dxx + 65 -1.305332 5 Li s 123 1.287935 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.073522D-01 - MO Center= 3.9D-01, 2.0D+00, 4.0D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.075063D-01 + MO Center= 3.3D-01, 1.9D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.634564 6 Li s 102 -3.084219 6 Li s - 33 -2.376346 2 H s 53 -2.378305 4 H s - 32 2.024965 2 H s 52 1.983020 4 H s - 29 -1.967558 1 Li dzz 24 -1.942750 1 Li dxx - 94 1.493273 6 Li s 73 1.432450 5 Li s + 98 3.240242 6 Li s 102 -2.765127 6 Li s + 33 -2.453352 2 H s 53 -2.437511 4 H s + 52 2.048987 4 H s 32 2.030295 2 H s + 29 -1.965816 1 Li dzz 24 -1.951390 1 Li dxx + 73 1.574730 5 Li s 131 1.496586 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.194918D-01 + MO Center= 2.2D-01, 1.6D+00, 2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.379831 6 Li s 14 5.351987 1 Li s + 42 2.695190 3 H s 149 -2.400407 8 H s + 43 -2.283381 3 H s 150 2.179245 8 H s + 95 1.961561 6 Li px 97 1.924326 6 Li pz + 112 -1.780557 6 Li dxx 117 -1.762774 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.359609D-01 + MO Center= 3.0D-01, 1.5D+00, 3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.354255 6 Li s 14 -4.303234 1 Li s + 149 2.894107 8 H s 42 -2.718617 3 H s + 95 2.599858 6 Li px 150 -2.611942 8 H s + 97 2.556766 6 Li pz 43 2.442955 3 H s + 26 2.229992 1 Li dxz 112 -1.973250 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.674865D-01 + MO Center= -4.2D-01, -1.4D+00, -3.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.442443 2 H s 52 -3.261484 4 H s + 9 2.497873 1 Li pz 7 -2.378105 1 Li px + 33 -2.216296 2 H s 123 -2.113321 7 Li s + 65 2.092530 5 Li s 53 1.963113 4 H s + 127 1.936282 7 Li s 73 1.906427 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.741554D-01 + MO Center= 5.2D-02, -1.5D+00, -5.8D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.980157 6 Li s 53 3.362369 4 H s + 52 -3.313729 4 H s 98 -3.261078 6 Li s + 33 3.219503 2 H s 6 3.026355 1 Li s + 32 -3.020572 2 H s 102 2.747775 6 Li s + 131 -2.489484 7 Li s 14 2.433940 1 Li s + + Vector 103 Occ=0.000000D+00 E= 7.060165D-01 + MO Center= 1.8D-01, -1.2D+00, 1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.008023 4 H s 32 2.939830 2 H s + 73 1.748004 5 Li s 131 -1.754788 7 Li s + 127 1.336917 7 Li s 69 -1.324638 5 Li s + 65 1.251586 5 Li s 123 -1.217094 7 Li s + 97 -0.886276 6 Li pz 95 0.841947 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.250147D-01 + MO Center= 8.3D-02, -1.2D+00, 1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.846557 6 Li s 32 -2.354206 2 H s + 52 -2.264457 4 H s 14 1.822668 1 Li s + 123 1.340523 7 Li s 98 -1.333023 6 Li s + 65 1.307838 5 Li s 95 -1.087926 6 Li px + 97 -1.044045 6 Li pz 68 1.010181 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.700734D-01 + MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.140834 2 H s 52 -3.138816 4 H s + 9 -2.452617 1 Li pz 7 2.403340 1 Li px + 29 -1.492786 1 Li dzz 24 1.484266 1 Li dxx + 97 -0.990932 6 Li pz 95 0.964790 6 Li px + 39 -0.866286 2 H pz 57 0.858266 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.077249D-01 + MO Center= 1.7D-01, -1.2D+00, 3.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.341171 5 Li s 123 -1.293677 7 Li s + 69 0.840963 5 Li s 127 -0.843481 7 Li s + 52 -0.828474 4 H s 32 0.717767 2 H s + 59 0.712103 4 H pz 37 -0.685571 2 H px + 83 -0.667895 5 Li dxx 117 -0.669083 6 Li dzz + + Vector 107 Occ=0.000000D+00 E= 8.088562D-01 + MO Center= 2.3D-01, 1.7D+00, 3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.532611 6 Li s 6 1.306970 1 Li s + 32 -1.229811 2 H s 98 -1.160434 6 Li s + 52 -1.151608 4 H s 33 1.114216 2 H s + 53 1.084390 4 H s 14 -0.797394 1 Li s + 9 0.760475 1 Li pz 7 0.735777 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.233540D-01 + MO Center= 1.9D-01, 1.2D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.768346 2 H s 52 1.750587 4 H s + 33 -1.296577 2 H s 53 -1.277907 4 H s + 6 -1.224534 1 Li s 98 0.902700 6 Li s + 123 -0.770516 7 Li s 65 -0.732522 5 Li s + 102 -0.729103 6 Li s 27 0.663970 1 Li dyy + + Vector 109 Occ=0.000000D+00 E= 8.382660D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.842295 3 H px 49 -0.842059 3 H pz + 154 -0.835324 8 H px 156 0.834714 8 H pz + 131 -0.468054 7 Li s 73 0.454404 5 Li s + 69 -0.251367 5 Li s 127 0.239798 7 Li s + 132 -0.096658 7 Li px 15 -0.095014 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.466319D-01 + MO Center= 5.2D-01, 3.4D+00, 5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.890083 6 Li s 48 -1.138072 3 H py + 155 1.141773 8 H py 10 -0.977196 1 Li s + 14 0.959511 1 Li s 102 -0.954670 6 Li s + 32 0.868480 2 H s 52 0.867825 4 H s + 33 -0.766467 2 H s 53 -0.765562 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.745263D-01 + MO Center= -5.1D-02, -1.1D+00, -5.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.649576 7 Li s 65 1.626221 5 Li s + 94 -1.486355 6 Li s 53 -1.326854 4 H s + 33 -1.316431 2 H s 115 0.985297 6 Li dyy + 69 0.861229 5 Li s 127 0.860294 7 Li s + 59 0.647857 4 H pz 37 0.644444 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.077324D+00 + MO Center= -6.6D-01, -5.4D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.616206 4 H s 81 0.615173 5 Li dyz + 136 -0.616803 7 Li dxy 32 0.610237 2 H s + 77 -0.560178 5 Li dxx 78 0.545480 5 Li dxy + 140 0.540394 7 Li dzz 139 -0.531227 7 Li dyz + 137 0.454296 7 Li dxz 80 0.445739 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.082230D+00 + MO Center= -6.0D-01, -5.3D-01, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.029152 5 Li dxy 139 -0.986294 7 Li dyz + 79 0.921831 5 Li dxz 137 -0.885964 7 Li dxz + 84 -0.496885 5 Li dxy 85 -0.498464 5 Li dxz + 53 -0.482610 4 H s 143 0.484949 7 Li dxz + 33 0.471741 2 H s 145 0.472990 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.085926D+00 + MO Center= -7.8D-01, -5.6D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.493112 1 Li s 14 -1.012519 1 Li s + 98 0.751691 6 Li s 139 0.641072 7 Li dyz + 10 -0.609160 1 Li s 131 0.604484 7 Li s + 137 0.606196 7 Li dxz 78 0.601292 5 Li dxy + 73 0.596872 5 Li s 138 -0.592134 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.089998D+00 + MO Center= -7.3D-01, -5.8D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.742635 1 Li s 139 -1.180299 7 Li dyz + 78 -1.161611 5 Li dxy 6 -1.102516 1 Li s + 73 -0.969481 5 Li s 131 -0.970813 7 Li s + 33 0.754598 2 H s 53 0.750019 4 H s + 98 -0.648702 6 Li s 145 0.648871 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.114862D+00 + MO Center= -5.5D-01, -5.9D-01, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.423478 4 H s 33 1.316246 2 H s + 52 -1.193758 4 H s 32 1.111778 2 H s + 97 -0.830946 6 Li pz 95 0.755651 6 Li px + 81 0.652819 5 Li dyz 82 0.614249 5 Li dzz + 80 -0.592885 5 Li dyy 136 -0.589360 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.117673D+00 + MO Center= -7.6D-01, -6.3D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.141395 1 Li s 98 -2.099805 6 Li s + 10 1.718129 1 Li s 14 -1.543785 1 Li s + 123 -1.473399 7 Li s 65 -1.422521 5 Li s + 33 1.366621 2 H s 27 -1.302486 1 Li dyy + 53 1.211351 4 H s 32 0.960042 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.128269D+00 + MO Center= 7.9D-01, -9.9D-01, -7.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.136695 5 Li s 6 -2.402916 1 Li s + 53 -2.117741 4 H s 94 2.099902 6 Li s + 69 1.398611 5 Li s 131 1.334682 7 Li s + 83 -1.287833 5 Li dxx 98 1.255825 6 Li s + 86 -1.175025 5 Li dyy 52 -1.157328 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.128719D+00 + MO Center= -7.2D-01, -1.0D+00, 8.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.132308 7 Li s 6 -2.469574 1 Li s + 94 2.168273 6 Li s 33 -2.037576 2 H s + 127 1.385924 7 Li s 73 1.291082 5 Li s + 146 -1.278174 7 Li dzz 98 1.269166 6 Li s + 144 -1.195233 7 Li dyy 10 -1.157720 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.141068D+00 + MO Center= 2.2D-01, -1.1D+00, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.361392 4 H s 33 2.345385 2 H s + 94 -1.955044 6 Li s 10 -1.909790 1 Li s + 14 1.841225 1 Li s 6 -1.665317 1 Li s + 98 -1.485595 6 Li s 131 -1.477818 7 Li s + 73 -1.467439 5 Li s 102 1.382803 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.154050D+00 + MO Center= -7.0D-01, -6.2D-01, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.369359 5 Li s 131 -1.303114 7 Li s + 7 1.083606 1 Li px 9 -1.083211 1 Li pz + 69 -0.971030 5 Li s 85 0.933061 5 Li dxz + 127 0.925559 7 Li s 143 -0.889223 7 Li dxz + 79 -0.828303 5 Li dxz 65 -0.813663 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.155173D+00 + MO Center= 2.0D-01, -1.2D+00, 2.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.801699 1 Li s 14 -2.643473 1 Li s + 10 1.360725 1 Li s 98 1.144061 6 Li s + 131 0.975109 7 Li s 107 0.953824 6 Li dxy + 110 0.951625 6 Li dyz 33 -0.936851 2 H s + 73 0.892789 5 Li s 53 -0.887668 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.163933D+00 + MO Center= -3.2D-01, -1.5D+00, -3.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.524008 1 Li s 94 1.444367 6 Li s + 108 1.083047 6 Li dxz 112 -0.925971 6 Li dxx + 117 -0.923891 6 Li dzz 19 -0.818343 1 Li dxy + 22 -0.816091 1 Li dyz 52 0.788804 4 H s + 114 -0.773697 6 Li dxz 32 0.747294 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.167796D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.697429 2 H s 53 -1.686098 4 H s + 107 1.390745 6 Li dxy 110 -1.387758 6 Li dyz + 32 1.348506 2 H s 52 -1.315739 4 H s + 131 1.035008 7 Li s 73 -1.016629 5 Li s + 127 -0.851122 7 Li s 69 0.838832 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.183130D+00 + MO Center= 7.4D-02, -1.4D+00, 6.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.160186 1 Li s 65 1.217597 5 Li s + 108 1.207000 6 Li dxz 123 1.181815 7 Li s + 14 -1.154208 1 Li s 114 -1.016285 6 Li dxz + 102 0.905613 6 Li s 10 -0.883124 1 Li s + 19 0.885008 1 Li dxy 22 0.858153 1 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.195742D+00 + MO Center= -4.4D-01, -1.4D+00, -4.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.905659 6 Li s 6 -2.907549 1 Li s + 10 -1.716673 1 Li s 115 -1.704742 6 Li dyy + 123 -1.596240 7 Li s 65 -1.576660 5 Li s + 14 1.438093 1 Li s 102 -1.372751 6 Li s + 26 -1.350498 1 Li dxz 98 1.308620 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.235794D+00 + MO Center= -9.8D-01, -1.5D+00, -9.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.554767 7 Li s 65 2.509559 5 Li s + 131 1.478375 7 Li s 73 -1.462810 5 Li s + 9 1.324848 1 Li pz 28 1.331076 1 Li dyz + 7 -1.303752 1 Li px 25 -1.309053 1 Li dxy + 22 -1.253501 1 Li dyz 19 1.223935 1 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.263693D+00 + MO Center= -8.1D-01, -1.4D+00, -8.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.425714 5 Li s 123 -2.237244 7 Li s + 73 -1.181176 5 Li s 131 1.134076 7 Li s + 53 0.861653 4 H s 33 -0.844579 2 H s + 18 0.818358 1 Li dxx 23 -0.816534 1 Li dzz + 22 -0.709583 1 Li dyz 19 0.703020 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.267754D+00 + MO Center= -8.1D-01, -1.4D+00, -7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.333063 7 Li s 65 4.269277 5 Li s + 94 -3.658495 6 Li s 14 2.589393 1 Li s + 26 1.498705 1 Li dxz 20 -1.435456 1 Li dxz + 141 -1.409445 7 Li dxx 88 -1.398707 5 Li dzz + 146 -1.355525 7 Li dzz 83 -1.329298 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.329424D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.266953 3 H s 148 -6.264412 8 H s + 47 2.792954 3 H px 49 2.792446 3 H pz + 154 2.793642 8 H px 156 2.793169 8 H pz + 102 -2.029869 6 Li s 14 1.462818 1 Li s + 149 -1.100840 8 H s 42 1.093339 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.372459D+00 + MO Center= -1.1D-01, -1.2D+00, -1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.009838 5 Li s 123 2.974831 7 Li s + 83 -1.251556 5 Li dxx 146 -1.240563 7 Li dzz + 98 -1.170527 6 Li s 86 -1.160497 5 Li dyy + 26 -1.144846 1 Li dxz 144 -1.147945 7 Li dyy + 82 -0.968809 5 Li dzz 135 -0.960552 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.418036D+00 + MO Center= -2.3D-01, -9.1D-01, -2.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.319969 5 Li s 123 -11.295138 7 Li s + 83 -4.025920 5 Li dxx 146 4.022169 7 Li dzz + 88 -3.916892 5 Li dzz 141 3.902124 7 Li dxx + 86 -3.856405 5 Li dyy 144 3.846513 7 Li dyy + 82 -2.165678 5 Li dzz 135 2.162306 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.452461D+00 + MO Center= -6.2D-01, -7.9D-01, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.239308 5 Li s 123 13.299432 7 Li s + 6 8.418738 1 Li s 94 5.244202 6 Li s + 88 -4.768681 5 Li dzz 141 -4.782382 7 Li dxx + 144 -4.465558 7 Li dyy 146 -4.462961 7 Li dzz + 83 -4.439695 5 Li dxx 86 -4.448869 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.473947D+00 + MO Center= -2.1D-01, -8.9D-01, -2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.722912 5 Li s 123 -10.713219 7 Li s + 88 -3.730530 5 Li dzz 141 3.724478 7 Li dxx + 83 -3.457545 5 Li dxx 146 3.458075 7 Li dzz + 86 -3.433135 5 Li dyy 144 3.427625 7 Li dyy + 77 -1.965454 5 Li dxx 140 1.960066 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.519753D+00 + MO Center= 5.2D-01, -1.4D+00, 5.0D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.473157 6 Li s 6 8.043886 1 Li s + 112 -6.836439 6 Li dxx 117 -6.837532 6 Li dzz + 115 -6.307165 6 Li dyy 65 -6.107932 5 Li s + 123 -6.057451 7 Li s 109 -3.560927 6 Li dyy + 90 -3.402338 6 Li s 106 -3.111603 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.570831D+00 + MO Center= -5.5D-01, -1.5D+00, -5.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.289348 1 Li s 94 -9.810147 6 Li s + 24 -7.350033 1 Li dxx 29 -7.352478 1 Li dzz + 27 -6.506508 1 Li dyy 112 4.008047 6 Li dxx + 117 3.994146 6 Li dzz 65 -3.937265 5 Li s + 123 -3.944536 7 Li s 21 -3.689224 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.250864D+00 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.878083 1 Li s 148 1.479319 8 H s + 41 1.403565 3 H s 102 -1.207498 6 Li s + 147 -1.136903 8 H s 40 -1.112159 3 H s + 42 -1.055643 3 H s 149 -1.059229 8 H s + 131 -0.974282 7 Li s 73 -0.956999 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.363027D+00 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.653733 3 H s 102 3.649342 6 Li s + 148 -3.642900 8 H s 14 -2.315413 1 Li s + 42 -2.004936 3 H s 149 1.993632 8 H s + 150 -1.526793 8 H s 43 1.509168 3 H s + 40 -1.097324 3 H s 147 1.089620 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.374121D+00 + MO Center= 9.8D-02, -1.3D+00, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.349638 2 H s 52 3.339096 4 H s + 31 -2.024818 2 H s 51 -2.014456 4 H s + 33 -1.355654 2 H s 53 -1.338860 4 H s + 30 1.164241 2 H s 50 1.158016 4 H s + 98 1.052088 6 Li s 102 -0.941075 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.400627D+00 + MO Center= 1.2D-01, -1.4D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.615722 4 H s 32 3.588983 2 H s + 51 2.051602 4 H s 31 -2.040597 2 H s + 50 -1.174471 4 H s 30 1.168567 2 H s + 33 -0.904558 2 H s 53 0.898621 4 H s + 97 -0.872401 6 Li pz 95 0.849528 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.212188D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.552193 3 H s 148 0.550377 8 H s + 44 0.522406 3 H px 46 0.522271 3 H pz + 151 -0.521565 8 H px 153 -0.521513 8 H pz + 47 -0.387650 3 H px 49 -0.387572 3 H pz + 154 0.387497 8 H px 156 0.387442 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.543817D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595485 8 H px 153 -0.595320 8 H pz + 44 0.589209 3 H px 46 -0.589187 3 H pz + 131 -0.370058 7 Li s 73 0.365672 5 Li s + 127 -0.310579 7 Li s 69 0.302652 5 Li s + 154 -0.287750 8 H px 156 0.287634 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.566807D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.961020 6 Li s 45 -0.842812 3 H py + 152 -0.833607 8 H py 33 -0.651089 2 H s + 53 -0.651361 4 H s 94 0.439166 6 Li s + 48 0.419178 3 H py 155 0.414246 8 H py + 102 -0.379625 6 Li s 73 0.305323 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.712804D+00 + MO Center= 1.1D-01, -1.4D+00, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.863664 2 H s 52 -0.863970 4 H s + 55 0.859515 4 H py 35 -0.853985 2 H py + 58 -0.560705 4 H py 38 0.557575 2 H py + 97 -0.304088 6 Li pz 95 0.296784 6 Li px + 68 0.278880 5 Li pz 124 -0.278216 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.738636D+00 + MO Center= 1.0D-01, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.870195 2 H py 55 -0.862587 4 H py + 32 0.840487 2 H s 52 0.829036 4 H s + 38 0.585041 2 H py 58 0.579450 4 H py + 94 -0.420502 6 Li s 53 0.416507 4 H s + 33 0.413140 2 H s 68 -0.400329 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.813707D+00 + MO Center= 6.2D-02, -1.3D+00, 6.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.477233 1 Li s 36 -0.843992 2 H pz + 54 -0.844941 4 H px 39 0.636418 2 H pz + 57 0.637115 4 H px 10 -0.632096 1 Li s + 14 -0.633795 1 Li s 32 -0.621841 2 H s + 52 -0.619403 4 H s 7 0.558810 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.827192D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644381 3 H px 46 -0.643614 3 H pz + 151 -0.637787 8 H px 153 0.637087 8 H pz + 47 -0.466971 3 H px 49 0.466405 3 H pz + 154 0.462750 8 H px 156 -0.462253 8 H pz + 131 0.147120 7 Li s 73 -0.142195 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.830187D+00 + MO Center= 9.7D-02, -1.4D+00, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.033987 2 H s 52 -1.035182 4 H s + 36 0.900925 2 H pz 54 -0.903389 4 H px + 9 -0.832727 1 Li pz 7 0.819001 1 Li px + 39 -0.692866 2 H pz 57 0.694553 4 H px + 13 0.426255 1 Li pz 11 -0.420757 1 Li px + + Vector 149 Occ=0.000000D+00 E= 3.831682D+00 + MO Center= 5.8D-01, 3.7D+00, 5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.901025 8 H py 45 0.890333 3 H py + 155 0.657294 8 H py 48 -0.650581 3 H py + 98 0.525737 6 Li s 6 -0.355626 1 Li s + 10 -0.293661 1 Li s 14 0.244085 1 Li s + 102 -0.189796 6 Li s 53 -0.149497 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.978279D+00 + MO Center= -1.4D-01, -1.4D+00, 4.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.424096 6 Li s 123 -1.123139 7 Li s + 34 0.945495 2 H px 37 -0.852544 2 H px + 65 -0.802167 5 Li s 56 0.690948 4 H pz + 115 -0.687288 6 Li dyy 59 -0.621086 4 H pz + 14 0.580479 1 Li s 117 -0.539374 6 Li dzz + + Vector 151 Occ=0.000000D+00 E= 3.978660D+00 + MO Center= 3.8D-01, -1.4D+00, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.294485 5 Li s 56 -1.009625 4 H pz + 123 -1.004868 7 Li s 59 0.914029 4 H pz + 34 0.773640 2 H px 37 -0.701900 2 H px + 131 0.420687 7 Li s 73 -0.387073 5 Li s + 94 -0.352049 6 Li s 86 -0.332344 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.289510D+00 + MO Center= -3.4D-01, -9.0D-01, -3.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.822306 5 Li s 123 2.832911 7 Li s + 94 2.555580 6 Li s 6 -1.666411 1 Li s + 60 -0.914194 5 Li s 118 -0.918369 7 Li s + 89 -0.772238 6 Li s 86 -0.708638 5 Li dyy + 144 -0.711846 7 Li dyy 61 0.701441 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.319028D+00 + MO Center= -6.8D-01, -5.6D-01, -6.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.250205 5 Li s 123 -3.246999 7 Li s + 73 1.206990 5 Li s 131 -1.209175 7 Li s + 60 -1.142385 5 Li s 118 1.142014 7 Li s + 61 0.907395 5 Li s 119 -0.907249 7 Li s + 86 -0.837362 5 Li dyy 144 0.836900 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369586D+00 + MO Center= -5.6D-01, -1.2D+00, -5.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.126676 1 Li s 65 1.601495 5 Li s + 123 1.597850 7 Li s 14 1.186786 1 Li s + 94 -1.185461 6 Li s 1 -1.147898 1 Li s + 102 -0.991131 6 Li s 2 0.933007 1 Li s + 27 -0.801855 1 Li dyy 24 -0.760795 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406072D+00 + MO Center= 2.4D-01, -1.5D+00, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.057425 6 Li s 6 2.802466 1 Li s + 89 -1.225018 6 Li s 90 1.038606 6 Li s + 1 -0.952166 1 Li s 14 0.857627 1 Li s + 115 -0.784165 6 Li dyy 106 -0.780253 6 Li dxx + 111 -0.780562 6 Li dzz 112 -0.765818 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.004815D+00 + MO Center= 5.9D-01, 3.8D+00, 6.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.571442 3 H s 148 -1.572764 8 H s + 102 -1.240159 6 Li s 47 0.924208 3 H px + 49 0.924036 3 H pz 154 0.924316 8 H px + 156 0.924135 8 H pz 14 0.816294 1 Li s + 44 -0.815014 3 H px 46 -0.814858 3 H pz alpha - beta orbital overlaps @@ -164680,98 +254490,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.907 0.766 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.745 0.900 0.769 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.902 0.768 0.860 0.933 0.972 0.955 0.721 0.860 0.590 0.515 + beta 11 12 13 14 15 16 18 17 19 21 + overlap 0.895 0.754 0.850 0.930 0.975 0.955 0.705 0.854 0.462 0.553 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.642 0.718 0.811 0.717 0.617 0.856 0.817 0.905 0.820 0.788 + overlap 0.690 0.727 0.820 0.710 0.606 0.825 0.838 0.915 0.852 0.828 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 34 33 35 36 37 40 38 39 - overlap 0.856 0.889 0.770 0.810 0.918 0.777 0.782 0.889 0.857 0.959 + beta 31 32 33 34 35 36 37 39 38 40 + overlap 0.842 0.862 0.829 0.921 0.859 0.877 0.885 0.802 0.864 0.948 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 49 47 48 50 - overlap 0.954 0.870 0.857 0.850 0.783 0.875 0.689 0.822 0.767 0.843 + beta 41 44 46 42 43 45 47 49 48 50 + overlap 0.933 0.826 0.652 0.664 0.856 0.959 0.887 0.755 0.785 0.800 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 54 56 57 59 58 60 - overlap 0.875 0.847 0.921 0.933 0.936 0.958 0.782 0.963 0.819 0.950 + beta 52 51 53 55 54 56 57 58 59 60 + overlap 0.891 0.783 0.945 0.943 0.932 0.958 0.907 0.958 0.966 0.956 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.961 0.934 0.950 0.972 0.977 0.987 0.989 0.981 0.982 0.885 + overlap 0.971 0.950 0.971 0.978 0.978 0.984 0.990 0.979 0.983 0.987 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 77 78 79 80 - overlap 0.881 0.979 0.969 0.975 0.842 0.843 0.950 0.939 0.913 0.894 + beta 71 72 73 74 76 75 78 77 79 81 + overlap 0.979 0.974 0.963 0.977 0.960 0.959 0.989 0.976 0.929 0.763 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 84 88 89 89 90 - overlap 0.906 0.896 0.880 0.696 0.836 0.786 0.808 0.682 0.707 0.920 + beta 80 83 82 85 84 87 88 89 89 90 + overlap 0.821 0.901 0.867 0.787 0.733 0.688 0.781 0.648 0.731 0.913 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.880 0.841 0.963 0.866 0.995 0.945 0.996 0.989 0.907 0.903 + overlap 0.909 0.883 0.988 0.903 0.990 0.943 0.996 0.989 0.942 0.941 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 107 106 108 109 110 - overlap 0.991 0.997 0.999 0.999 0.998 0.910 0.923 0.975 1.000 0.988 + overlap 0.996 0.995 0.999 0.999 0.998 0.982 0.996 0.981 1.000 0.996 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 115 112 114 122 120 118 119 123 - overlap 0.995 0.920 0.802 0.875 0.705 0.535 0.789 0.541 0.676 0.409 + beta 111 113 115 112 114 117 120 118 119 116 + overlap 0.997 0.929 0.784 0.907 0.732 0.673 0.734 0.506 0.635 0.880 alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 123 126 125 127 128 129 130 - overlap 0.624 0.713 0.731 0.694 0.943 0.857 0.982 0.957 0.949 0.999 + beta 123 124 121 122 126 125 127 129 128 130 + overlap 0.529 0.955 0.896 0.587 0.897 0.682 0.984 0.991 0.984 0.999 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.984 0.963 0.982 0.946 0.978 1.000 0.972 0.972 1.000 + overlap 0.996 0.977 0.964 0.976 0.944 0.975 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.972 1.000 0.972 0.999 0.999 + beta 141 142 143 144 145 146 147 149 148 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.977 1.000 0.978 1.000 0.990 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.998 0.998 1.000 0.985 0.985 1.000 + overlap 0.990 0.998 1.000 0.981 0.980 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.48965984 y = -1.44029282 z = -0.49717322 + x = -0.47790324 y = -1.42602007 z = -0.48085900 moments of inertia (a.u.) ------------------ - 511.948954618711 -17.927417138686 162.117789203943 - -17.927417138686 641.055243994744 -16.336279992093 - 162.117789203943 -16.336279992093 503.516020870807 + 507.777465535187 -13.015637371899 162.897770341399 + -13.015637371899 635.146419746117 -11.948510297707 + 162.897770341399 -11.948510297707 501.651406205224 Multipole analysis of the density --------------------------------- @@ -164780,18 +254590,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.291630 4.233952 1.258067 -5.200390 - 1 0 1 0 -1.603423 7.138692 5.753970 -14.496085 - 1 0 0 1 0.323412 4.327413 1.271371 -5.275371 + 1 1 0 0 0.343813 4.211256 1.207341 -5.074784 + 1 0 1 0 -1.664266 6.930558 5.748772 -14.343597 + 1 0 0 1 0.329907 4.204864 1.226116 -5.101072 - 2 2 0 0 2.697681 -82.288404 -60.579601 145.565687 - 2 1 1 0 -0.494819 -15.453744 -11.345100 26.304025 - 2 1 0 1 -14.666211 26.059230 28.430430 -69.155871 - 2 0 2 0 -11.347646 -97.391121 -89.214177 175.257653 - 2 0 1 1 -0.635189 -15.354093 -11.173456 25.892360 - 2 0 0 2 3.082180 -84.350713 -61.928391 149.361283 + 2 2 0 0 2.693493 -81.633180 -60.055301 144.381973 + 2 1 1 0 -0.598853 -13.815203 -10.203243 23.419593 + 2 1 0 1 -14.901921 26.212606 28.590898 -69.705426 + 2 0 2 0 -11.325695 -97.092660 -89.615160 175.382125 + 2 0 1 1 -0.689485 -13.740127 -10.202567 23.253209 + 2 0 0 2 3.194338 -82.853665 -61.205389 147.253393 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 28.0 434 + h 0.35 45 22.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -164807,29 +254677,30 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.863195 -3.186130 -1.860360 0.000661 0.000002 0.000765 - 2 h -1.936314 -2.597355 2.305887 -0.000763 0.000363 0.000134 - 3 h 0.587585 7.226794 0.616860 -0.001661 -0.000100 -0.001650 - 4 h 2.300514 -2.561820 -1.942238 0.000056 0.000202 0.000186 - 5 li 2.591663 -1.024858 -5.544147 -0.000417 0.000331 -0.000306 - 6 li 2.105653 -2.644083 2.059596 0.000125 -0.000638 -0.000115 - 7 li -5.457697 -1.064006 2.679863 0.000455 0.000068 -0.000547 - 8 h 1.718556 7.193525 1.739265 0.001545 -0.000229 0.001532 + 1 li -1.986856 -2.966993 -1.973573 -0.000140 0.000318 -0.000119 + 2 h -1.891382 -2.651871 2.299643 0.000207 0.000118 0.000211 + 3 h 0.542513 7.297156 0.571999 -0.002650 0.000151 -0.002652 + 4 h 2.286113 -2.626656 -1.938595 0.000204 0.000113 0.000323 + 5 li 2.701067 -1.000237 -5.410193 -0.000768 0.000038 0.000501 + 6 li 2.074554 -2.841998 2.026313 0.000025 -0.000255 0.000010 + 7 li -5.349540 -1.033605 2.779554 0.000599 0.000015 -0.000798 + 8 h 1.670295 7.166273 1.699577 0.002523 -0.000498 0.002524 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.44 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.44 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -29.70761172 -1.3D-04 0.00166 0.00075 0.04738 0.08524 2545.5 +@ 37 -29.70762884 -1.6D-04 0.00265 0.00111 0.04374 0.10068 178.7 - Forcing step in negative mode 1 eval=-1.3D-01 grad=-1.0D-03 step= 9.0D-03 + Forcing step in negative mode 1 eval=-1.2D+00 grad=-1.4D-03 step= 9.0D-03 + Restricting large step in mode 3 eval= 2.0D-03 step=-3.1D-01 new=-3.0D-01 NWChem DFT Module ----------------- @@ -164862,9 +254733,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -164888,7 +254759,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -164900,1977 +254771,3176 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2486.9 - Time prior to 1st pass: 2486.9 + Time after variat. SCF: 178.9 + Time prior to 1st pass: 178.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7076545202 -4.59D+01 2.53D-04 2.83D-05 2490.8 - 1.58D-04 2.43D-05 - d= 0,ls=0.0,diis 2 -29.7076869955 -3.25D-05 2.72D-04 6.24D-06 2494.5 - 4.39D-05 4.24D-06 - d= 0,ls=0.0,diis 3 -29.7076869724 2.31D-08 1.49D-04 3.47D-06 2498.2 - 1.63D-05 1.69D-06 - d= 0,ls=0.0,diis 4 -29.7076864404 5.32D-07 8.30D-05 3.47D-06 2502.0 - 8.98D-06 1.37D-06 - d= 0,ls=0.0,diis 5 -29.7076963195 -9.88D-06 1.73D-05 9.40D-08 2505.7 - 3.97D-06 4.75D-08 - d= 0,ls=0.0,diis 6 -29.7076965217 -2.02D-07 1.02D-05 1.26D-08 2509.5 - 1.43D-06 5.37D-09 - d= 0,ls=0.0,diis 7 -29.7076965487 -2.70D-08 3.59D-06 9.77D-10 2513.3 - 6.99D-07 4.47D-10 + d= 0,ls=0.0,diis 1 -29.7078314634 -4.58D+01 2.55D-04 2.57D-05 179.1 + 1.55D-04 2.22D-05 + d= 0,ls=0.0,diis 2 -29.7078635902 -3.21D-05 2.93D-04 2.68D-06 179.3 + 3.03D-05 1.87D-06 + d= 0,ls=0.0,diis 3 -29.7078635702 2.00D-08 9.55D-05 1.69D-06 179.6 + 1.13D-05 1.03D-06 + d= 0,ls=0.0,diis 4 -29.7078631890 3.81D-07 5.97D-05 1.45D-06 179.8 + 6.50D-06 5.82D-07 + d= 0,ls=0.0,diis 5 -29.7078671034 -3.91D-06 1.80D-05 1.39D-07 180.0 + 3.22D-06 6.87D-08 + d= 0,ls=0.0,diis 6 -29.7078674771 -3.74D-07 8.48D-06 6.71D-09 180.2 + 9.24D-07 2.64D-09 - Total DFT energy = -29.707696548727 - One electron energy = -71.102363519058 - Coulomb energy = 31.069003391470 - Exchange-Corr. energy = -5.832824080583 - Nuclear repulsion energy = 16.158487659443 + Total DFT energy = -29.707867477125 + One electron energy = -71.047544404754 + Coulomb energy = 31.045067961688 + Exchange-Corr. energy = -5.833351209081 + Nuclear repulsion energy = 16.127960175022 - Numeric. integr. density = 14.999997990004 + Numeric. integr. density = 14.999997112097 - Total iterative time = 26.3s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782447D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782799D+00 + MO Center= 1.5D+00, -5.8D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587372 5 Li s 61 0.435961 5 Li s + 60 0.587334 5 Li s 61 0.436003 5 Li s + 65 0.088367 5 Li s 73 -0.056782 5 Li s + 88 -0.037903 5 Li dzz 83 -0.036918 5 Li dxx + 131 0.035847 7 Li s 86 -0.035304 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.782165D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782504D+00 + MO Center= -2.9D+00, -6.0D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587310 7 Li s 119 0.435973 7 Li s + 118 0.587317 7 Li s 119 0.436026 7 Li s + 123 0.088104 7 Li s 131 -0.057010 7 Li s + 141 -0.037794 7 Li dxx 146 -0.036929 7 Li dzz + 73 0.035941 5 Li s 144 -0.035219 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773730D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770290D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587355 6 Li s 90 0.435278 6 Li s + 89 0.587331 6 Li s 90 0.435250 6 Li s + 94 0.080970 6 Li s 112 -0.040482 6 Li dxx + 117 -0.040546 6 Li dzz 115 -0.035039 6 Li dyy + 102 -0.032367 6 Li s 73 0.026207 5 Li s + 131 0.026040 7 Li s - Vector 4 Occ=1.000000D+00 E=-1.749050D+00 - MO Center= -9.9D-01, -1.7D+00, -9.9D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750882D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588074 1 Li s 2 0.431151 1 Li s + 1 0.588162 1 Li s 2 0.430834 1 Li s + 6 0.112411 1 Li s 14 -0.053433 1 Li s + 24 -0.049769 1 Li dxx 29 -0.049799 1 Li dzz + 27 -0.044191 1 Li dyy 10 0.032773 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.504025D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.472591D-01 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246563 3 H s 148 0.246411 8 H s - 42 0.192862 3 H s 149 0.189621 8 H s - 40 0.182230 3 H s 147 0.182355 8 H s + 41 0.246941 3 H s 148 0.246626 8 H s + 42 0.191410 3 H s 149 0.190929 8 H s + 40 0.181743 3 H s 147 0.181947 8 H s + 14 -0.071986 1 Li s 10 -0.044303 1 Li s + 98 0.036399 6 Li s 131 0.032895 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.920008D-01 - MO Center= -3.2D-02, -1.3D+00, 5.8D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.921333D-01 + MO Center= 1.5D-02, -1.4D+00, 1.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.266090 2 H s 52 0.255770 4 H s - 94 0.237300 6 Li s 6 0.195120 1 Li s - 31 0.172245 2 H s 51 0.164776 4 H s + 32 0.268499 2 H s 52 0.269065 4 H s + 94 0.226944 6 Li s 6 0.197224 1 Li s + 31 0.168443 2 H s 51 0.168130 4 H s + 30 0.113315 2 H s 50 0.113098 4 H s + 123 0.105934 7 Li s 65 0.105088 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.636235D-01 - MO Center= 4.7D-02, -1.3D+00, -3.2D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.639309D-01 + MO Center= 2.0D-02, -1.4D+00, 1.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.324875 4 H s 32 0.313182 2 H s - 51 -0.191077 4 H s 31 0.184884 2 H s - 65 -0.154636 5 Li s 123 0.152276 7 Li s + 32 0.320728 2 H s 52 -0.322093 4 H s + 31 0.187629 2 H s 51 -0.187846 4 H s + 65 -0.151236 5 Li s 123 0.151672 7 Li s + 30 0.122936 2 H s 50 -0.123081 4 H s + 73 0.072577 5 Li s 131 -0.072851 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.647235D-01 - MO Center= -1.5D+00, -7.2D-01, -1.5D+00, r^2= 9.7D+00 + Vector 8 Occ=1.000000D+00 E=-1.657613D-01 + MO Center= -1.5D+00, -6.7D-01, -1.5D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.332049 1 Li s 102 -0.300869 6 Li s - 65 0.231307 5 Li s 123 0.220047 7 Li s - 98 -0.206879 6 Li s 6 0.204158 1 Li s - 14 0.192848 1 Li s 94 -0.152950 6 Li s - 69 0.151373 5 Li s + 10 0.306601 1 Li s 102 -0.281609 6 Li s + 6 0.228578 1 Li s 65 0.219462 5 Li s + 123 0.217209 7 Li s 98 -0.198601 6 Li s + 14 0.194094 1 Li s 69 0.147662 5 Li s + 127 0.146517 7 Li s 7 -0.141253 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.452027D-01 - MO Center= -1.5D+00, -3.3D-01, -1.3D+00, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.460225D-01 + MO Center= -1.3D+00, -3.6D-01, -1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.520135 7 Li s 73 0.510640 5 Li s - 127 -0.320450 7 Li s 123 -0.317243 7 Li s - 65 0.311042 5 Li s 69 0.306517 5 Li s - 124 0.167655 7 Li px 68 -0.162588 5 Li pz - 17 0.153519 1 Li pz 15 -0.150028 1 Li px + 73 0.477643 5 Li s 131 -0.478101 7 Li s + 65 0.311415 5 Li s 123 -0.309973 7 Li s + 69 0.297290 5 Li s 127 -0.295856 7 Li s + 124 0.160997 7 Li px 68 -0.159842 5 Li pz + 17 0.143816 1 Li pz 53 -0.142212 4 H s - Vector 10 Occ=0.000000D+00 E=-1.312493D-01 - MO Center= 5.2D-01, -4.7D-01, 5.8D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.313942D-01 + MO Center= 5.5D-01, -5.7D-01, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.769806 6 Li s 14 -0.344733 1 Li s - 127 0.336052 7 Li s 69 0.328564 5 Li s - 10 -0.260138 1 Li s 94 0.260013 6 Li s - 6 -0.241835 1 Li s 98 0.211910 6 Li s - 101 0.159570 6 Li pz 99 0.151488 6 Li px + 102 0.729341 6 Li s 14 -0.480972 1 Li s + 69 0.349745 5 Li s 127 0.351315 7 Li s + 98 0.284560 6 Li s 10 -0.281051 1 Li s + 94 0.234685 6 Li s 6 -0.233318 1 Li s + 123 0.148211 7 Li s 130 0.148210 7 Li pz - Vector 11 Occ=0.000000D+00 E=-1.212249D-01 - MO Center= -2.0D-01, -2.4D+00, -1.9D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.210043D-01 + MO Center= -2.8D-01, -2.3D+00, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.750230 1 Li s 73 -0.940936 5 Li s - 131 -0.893224 7 Li s 98 0.443611 6 Li s - 102 0.326019 6 Li s 16 0.203432 1 Li py - 76 -0.183778 5 Li pz 132 -0.173821 7 Li px - 53 -0.165267 4 H s 33 -0.160496 2 H s + 14 1.570212 1 Li s 73 -0.779902 5 Li s + 131 -0.769430 7 Li s 98 0.435951 6 Li s + 102 0.202302 6 Li s 100 -0.184698 6 Li py + 33 -0.157361 2 H s 53 -0.157111 4 H s + 76 -0.154510 5 Li pz 132 -0.151087 7 Li px - Vector 12 Occ=0.000000D+00 E=-1.156741D-01 - MO Center= 4.2D-01, -7.4D-01, 3.8D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.160754D-01 + MO Center= 5.3D-01, -8.4D-01, 5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.452847 6 Li s 73 -0.656418 5 Li s - 131 -0.579317 7 Li s 10 0.334395 1 Li s - 101 0.285749 6 Li pz 99 0.274612 6 Li px - 94 0.251841 6 Li s 103 -0.192370 6 Li px - 105 -0.190509 6 Li pz 14 -0.180422 1 Li s + 102 1.523268 6 Li s 73 -0.777619 5 Li s + 131 -0.775276 7 Li s 98 0.260756 6 Li s + 99 0.257848 6 Li px 101 0.255352 6 Li pz + 10 0.249241 1 Li s 94 0.234905 6 Li s + 103 -0.204860 6 Li px 105 -0.200549 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.122067D-01 - MO Center= 2.6D-01, -4.7D-01, 2.3D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.132063D-01 + MO Center= 2.5D-01, -5.7D-01, 2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.084594 7 Li s 73 2.020362 5 Li s - 17 0.717378 1 Li pz 15 -0.703451 1 Li px - 33 0.445238 2 H s 53 -0.441658 4 H s - 130 -0.329263 7 Li pz 70 0.318967 5 Li px - 132 -0.316397 7 Li px 76 0.307001 5 Li pz + 131 -2.051571 7 Li s 73 2.041026 5 Li s + 17 0.727411 1 Li pz 15 -0.715061 1 Li px + 33 0.447561 2 H s 53 -0.448625 4 H s + 70 0.342551 5 Li px 130 -0.343694 7 Li pz + 76 0.283848 5 Li pz 101 -0.283492 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.566401D-02 - MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.596142D-02 + MO Center= -6.8D-01, -1.4D+00, -6.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.424863 7 Li py 71 0.412315 5 Li py - 131 -0.343302 7 Li s 73 0.336548 5 Li s - 17 0.234729 1 Li pz 15 -0.233561 1 Li px - 133 -0.177550 7 Li py 75 0.172921 5 Li py - 101 0.157432 6 Li pz 67 0.156102 5 Li py + 71 0.439886 5 Li py 129 -0.441597 7 Li py + 131 -0.429957 7 Li s 73 0.414803 5 Li s + 17 0.260507 1 Li pz 15 -0.254525 1 Li px + 75 0.175831 5 Li py 133 -0.175532 7 Li py + 67 0.147924 5 Li py 125 -0.146261 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.064557D-02 - MO Center= 6.1D-01, -7.2D-01, 5.7D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.002509D-02 + MO Center= 6.4D-01, -8.0D-01, 6.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.585303 1 Li s 102 -2.483627 6 Li s - 100 -0.616846 6 Li py 43 0.590251 3 H s - 150 -0.572033 8 H s 104 -0.512021 6 Li py - 15 0.458601 1 Li px 17 0.434525 1 Li pz - 103 0.389166 6 Li px 105 0.386922 6 Li pz + 14 2.660578 1 Li s 102 -2.393587 6 Li s + 100 -0.657087 6 Li py 43 0.579443 3 H s + 104 -0.575539 6 Li py 150 -0.577746 8 H s + 15 0.452572 1 Li px 17 0.436777 1 Li pz + 103 0.377176 6 Li px 105 0.368450 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.242454D-02 - MO Center= -1.3D-02, -5.7D-01, -3.8D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.191502D-02 + MO Center= 6.3D-02, -8.9D-01, 3.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.559845 1 Li s 53 -0.543126 4 H s - 33 -0.530565 2 H s 98 -0.529065 6 Li s - 73 0.516780 5 Li s 102 -0.508379 6 Li s - 131 0.485959 7 Li s 128 0.382676 7 Li px - 72 0.371753 5 Li pz 100 -0.312310 6 Li py + 14 0.944113 1 Li s 102 -0.740712 6 Li s + 53 -0.641352 4 H s 33 -0.625337 2 H s + 73 0.420909 5 Li s 72 0.413333 5 Li pz + 128 0.413460 7 Li px 131 0.409933 7 Li s + 100 -0.355342 6 Li py 98 -0.347095 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.848935D-02 - MO Center= -2.5D-01, -1.3D-01, -3.4D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.837726D-02 + MO Center= -5.6D-01, 5.6D-02, -5.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.816181 7 Li s 69 0.778795 5 Li s - 53 -0.722745 4 H s 14 -0.717103 1 Li s - 33 -0.635752 2 H s 104 -0.605006 6 Li py - 16 0.598436 1 Li py 12 0.592109 1 Li py - 150 -0.514251 8 H s 72 0.468639 5 Li pz + 14 1.513094 1 Li s 102 -0.876755 6 Li s + 69 -0.814175 5 Li s 127 -0.818126 7 Li s + 12 -0.638559 1 Li py 53 0.607561 4 H s + 33 0.578031 2 H s 16 -0.547572 1 Li py + 104 0.481467 6 Li py 150 0.448069 8 H s - Vector 18 Occ=0.000000D+00 E=-7.594678D-02 - MO Center= 6.9D-01, -9.9D-01, 7.8D-01, r^2= 3.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.626401D-02 + MO Center= 7.5D-01, -1.1D+00, 7.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.531690 2 H s 53 -1.436106 4 H s - 101 -0.755813 6 Li pz 99 0.750935 6 Li px - 105 -0.626290 6 Li pz 103 0.619860 6 Li px - 131 0.620663 7 Li s 128 -0.526630 7 Li px - 73 -0.515851 5 Li s 72 0.473034 5 Li pz + 33 1.581207 2 H s 53 -1.552267 4 H s + 131 0.839359 7 Li s 73 -0.771994 5 Li s + 101 -0.771946 6 Li pz 99 0.762909 6 Li px + 103 0.573096 6 Li px 105 -0.572512 6 Li pz + 128 -0.530729 7 Li px 72 0.522517 5 Li pz - Vector 19 Occ=0.000000D+00 E=-7.174104D-02 - MO Center= -6.0D-01, -1.6D+00, -5.2D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.139612D-02 + MO Center= -1.3D+00, -9.7D-01, -1.3D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.955645 1 Li s 102 -7.004443 6 Li s - 98 1.007172 6 Li s 103 0.984265 6 Li px - 105 0.954722 6 Li pz 131 -0.830155 7 Li s - 73 -0.771685 5 Li s 15 0.766088 1 Li px - 17 0.767766 1 Li pz 53 -0.681180 4 H s + 102 7.540448 6 Li s 14 -6.678048 1 Li s + 103 -1.140046 6 Li px 105 -1.127451 6 Li pz + 150 0.825556 8 H s 73 -0.761221 5 Li s + 131 -0.711673 7 Li s 43 -0.663218 3 H s + 15 -0.573580 1 Li px 17 -0.571228 1 Li pz - Vector 20 Occ=0.000000D+00 E=-7.051895D-02 - MO Center= -1.4D+00, -3.7D-02, -1.3D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.070160D-02 + MO Center= -8.5D-01, -8.1D-01, -8.5D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.752660 1 Li s 131 -4.751092 7 Li s - 73 -4.581766 5 Li s 102 2.844481 6 Li s - 53 -0.927473 4 H s 33 -0.872164 2 H s - 132 -0.869779 7 Li px 76 -0.846723 5 Li pz - 43 -0.841956 3 H s 104 0.784599 6 Li py + 14 7.888147 1 Li s 73 -4.491589 5 Li s + 131 -4.489303 7 Li s 53 -1.234454 4 H s + 98 1.218954 6 Li s 33 -1.204813 2 H s + 76 -0.873255 5 Li pz 132 -0.869186 7 Li px + 15 0.856850 1 Li px 17 0.839525 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.725525D-02 - MO Center= 3.9D-01, -1.9D+00, 6.4D-01, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.686751D-02 + MO Center= 6.3D-01, -1.8D+00, 6.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.045477 6 Li s 98 -1.048574 6 Li s - 73 -0.683735 5 Li s 150 0.654481 8 H s - 13 0.615320 1 Li pz 127 -0.608788 7 Li s - 11 0.591941 1 Li px 76 -0.566425 5 Li pz - 43 -0.561959 3 H s 15 0.523060 1 Li px + 102 2.674453 6 Li s 14 -1.864171 1 Li s + 98 -1.135602 6 Li s 127 -0.697389 7 Li s + 69 -0.673976 5 Li s 10 0.637685 1 Li s + 150 0.602078 8 H s 11 0.552087 1 Li px + 13 0.552706 1 Li pz 12 0.545576 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.612355D-02 - MO Center= -1.9D+00, 1.3D+00, -2.2D+00, r^2= 5.5D+01 + Vector 22 Occ=0.000000D+00 E=-6.619328D-02 + MO Center= -2.1D+00, 1.2D+00, -2.1D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.000272 5 Li s 131 -2.939427 7 Li s - 69 -1.350928 5 Li s 127 1.265633 7 Li s - 74 -0.551698 5 Li px 134 0.490806 7 Li pz - 132 -0.352462 7 Li px 11 0.350250 1 Li px - 76 0.320670 5 Li pz 103 -0.303915 6 Li px + 131 -3.597689 7 Li s 73 3.566739 5 Li s + 69 -1.301650 5 Li s 127 1.289156 7 Li s + 74 -0.681902 5 Li px 134 0.683934 7 Li pz + 132 -0.372275 7 Li px 76 0.367733 5 Li pz + 17 0.313488 1 Li pz 33 -0.302718 2 H s - Vector 23 Occ=0.000000D+00 E=-6.289905D-02 - MO Center= -3.9D-01, -3.1D-02, -3.3D-01, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-6.250178D-02 + MO Center= -8.2D-02, -3.7D-02, -6.8D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.428323 6 Li px 105 -1.419196 6 Li pz - 73 -1.155238 5 Li s 76 -1.086811 5 Li pz - 134 1.056463 7 Li pz 132 1.011898 7 Li px - 17 0.949030 1 Li pz 74 -0.936387 5 Li px - 15 -0.927321 1 Li px 99 0.766749 6 Li px + 105 -1.493259 6 Li pz 103 1.464611 6 Li px + 73 -1.204185 5 Li s 131 1.144235 7 Li s + 132 1.045549 7 Li px 76 -1.038810 5 Li pz + 134 0.993171 7 Li pz 74 -0.987515 5 Li px + 15 -0.877927 1 Li px 13 0.872889 1 Li pz - Vector 24 Occ=0.000000D+00 E=-6.072184D-02 - MO Center= -1.0D+00, 5.6D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.039948D-02 + MO Center= -1.0D+00, 4.4D-01, -1.0D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.381587 1 Li s 131 -5.822895 7 Li s - 73 -5.602780 5 Li s 10 3.248102 1 Li s - 102 1.919988 6 Li s 132 -1.692672 7 Li px - 76 -1.601136 5 Li pz 74 1.467956 5 Li px - 134 1.473002 7 Li pz 127 -1.137405 7 Li s + 14 6.640873 1 Li s 73 -4.157416 5 Li s + 131 -4.175051 7 Li s 10 3.301159 1 Li s + 102 1.421383 6 Li s 76 -1.389627 5 Li pz + 132 -1.382978 7 Li px 134 1.181859 7 Li pz + 74 1.166680 5 Li px 98 1.103658 6 Li s - Vector 25 Occ=0.000000D+00 E=-5.793870D-02 - MO Center= -6.5D-01, -1.6D+00, -6.1D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.759081D-02 + MO Center= -3.8D-01, -1.5D+00, -3.8D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.268042 1 Li s 131 -7.090308 7 Li s - 73 -7.014385 5 Li s 102 6.651395 6 Li s - 17 -1.936397 1 Li pz 15 -1.914364 1 Li px - 74 1.527234 5 Li px 134 1.505384 7 Li pz - 16 1.268504 1 Li py 132 -0.960513 7 Li px + 14 7.044504 1 Li s 73 -6.568985 5 Li s + 131 -6.564232 7 Li s 102 5.917425 6 Li s + 15 -1.639988 1 Li px 17 -1.624202 1 Li pz + 74 1.461041 5 Li px 134 1.466216 7 Li pz + 76 -0.918481 5 Li pz 132 -0.899840 7 Li px - Vector 26 Occ=0.000000D+00 E=-5.468387D-02 - MO Center= 3.5D-01, -3.9D-01, 3.9D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.490031D-02 + MO Center= 6.5D-03, -2.3D-01, 1.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.451965 6 Li s 14 -14.718604 1 Li s - 131 -4.536053 7 Li s 105 -4.286574 6 Li pz - 103 -4.133954 6 Li px 73 -3.967396 5 Li s - 15 -3.755503 1 Li px 17 -3.121982 1 Li pz - 10 -3.089525 1 Li s 98 2.667692 6 Li s + 102 23.686945 6 Li s 14 -14.672333 1 Li s + 131 -4.520582 7 Li s 73 -4.390283 5 Li s + 103 -4.164613 6 Li px 105 -4.127406 6 Li pz + 15 -3.562194 1 Li px 17 -3.385112 1 Li pz + 10 -2.956986 1 Li s 98 2.914265 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.409996D-02 - MO Center= -9.5D-01, -3.2D+00, -1.1D+00, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.362109D-02 + MO Center= -1.1D+00, -3.0D+00, -1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.330912 1 Li pz 73 3.988480 5 Li s - 15 -3.932472 1 Li px 131 -3.648190 7 Li s - 103 1.904166 6 Li px 105 -1.488049 6 Li pz - 102 -1.212303 6 Li s 74 -1.045652 5 Li px - 134 1.029559 7 Li pz 14 0.854351 1 Li s + 17 -3.967437 1 Li pz 15 3.860230 1 Li px + 73 -3.368117 5 Li s 131 3.377890 7 Li s + 103 -1.738351 6 Li px 105 1.709189 6 Li pz + 74 1.074028 5 Li px 134 -1.072354 7 Li pz + 127 -1.024492 7 Li s 69 1.015140 5 Li s - Vector 28 Occ=0.000000D+00 E=-5.092663D-02 - MO Center= 7.1D-03, -1.5D+00, -1.2D-01, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.046100D-02 + MO Center= -1.5D-01, -1.5D+00, -1.3D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.371103 1 Li pz 73 -5.263324 5 Li s - 15 5.052347 1 Li px 131 4.970300 7 Li s - 75 1.664326 5 Li py 133 -1.666870 7 Li py - 103 -1.504596 6 Li px 105 1.301496 6 Li pz - 132 -1.017279 7 Li px 76 0.983030 5 Li pz + 17 -5.809751 1 Li pz 73 -5.785441 5 Li s + 15 5.628009 1 Li px 131 5.579476 7 Li s + 103 -1.609307 6 Li px 105 1.530459 6 Li pz + 133 -1.509181 7 Li py 75 1.501523 5 Li py + 132 -1.211403 7 Li px 76 1.159300 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.730227D-02 - MO Center= -1.1D-01, -1.3D+00, -1.6D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.613488D-02 + MO Center= -6.5D-02, -1.6D+00, -8.0D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.193074 6 Li s 131 -5.681977 7 Li s - 73 -5.544349 5 Li s 132 -2.019713 7 Li px - 76 -1.997913 5 Li pz 103 -1.707356 6 Li px - 98 1.669647 6 Li s 105 -1.639848 6 Li pz - 104 -1.262471 6 Li py 16 1.061299 1 Li py + 102 9.860128 6 Li s 73 -5.769054 5 Li s + 131 -5.719509 7 Li s 76 -1.956912 5 Li pz + 132 -1.958033 7 Li px 14 1.697781 1 Li s + 98 1.637842 6 Li s 16 1.440550 1 Li py + 103 -1.425257 6 Li px 105 -1.396505 6 Li pz - Vector 30 Occ=0.000000D+00 E=-4.419424D-02 - MO Center= -7.6D-01, -2.0D+00, -7.5D-01, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.315575D-02 + MO Center= -6.8D-01, -1.7D+00, -6.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.351803 1 Li s 102 -14.245635 6 Li s - 73 -9.396182 5 Li s 131 -9.021928 7 Li s - 16 5.855414 1 Li py 15 3.958023 1 Li px - 17 3.760132 1 Li pz 103 2.375611 6 Li px - 105 2.319567 6 Li pz 10 2.140647 1 Li s + 14 36.838922 1 Li s 131 -12.730820 7 Li s + 73 -12.586317 5 Li s 102 -10.810838 6 Li s + 16 5.958319 1 Li py 17 3.805705 1 Li pz + 15 3.775442 1 Li px 76 -2.257258 5 Li pz + 132 -2.221065 7 Li px 134 2.110252 7 Li pz - Vector 31 Occ=0.000000D+00 E=-3.752320D-02 - MO Center= 3.9D-01, -1.5D+00, -3.3D-01, r^2= 7.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.705990D-02 + MO Center= 6.5D-02, -1.4D+00, -1.5D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.627477 6 Li s 131 -5.795569 7 Li s - 14 -5.582673 1 Li s 132 -2.663791 7 Li px - 104 2.542822 6 Li py 17 2.528274 1 Li pz - 16 -2.055852 1 Li py 74 -1.932023 5 Li px - 76 -1.921085 5 Li pz 98 -1.482498 6 Li s + 14 7.063321 1 Li s 102 -6.696442 6 Li s + 104 -2.352022 6 Li py 16 2.219473 1 Li py + 74 1.991172 5 Li px 132 1.997343 7 Li px + 76 1.891201 5 Li pz 134 1.742099 7 Li pz + 17 -1.579858 1 Li pz 98 1.435199 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.701624D-02 - MO Center= -6.4D-01, -1.7D+00, -7.2D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.505181D-02 + MO Center= -5.7D-01, -1.4D+00, -4.1D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.599782 7 Li s 73 43.128487 5 Li s - 17 18.267875 1 Li pz 15 -18.146891 1 Li px - 134 7.068353 7 Li pz 74 -6.500736 5 Li px - 75 -5.153730 5 Li py 133 5.130008 7 Li py - 76 4.785185 5 Li pz 132 -4.376171 7 Li px + 73 47.912879 5 Li s 131 -48.125040 7 Li s + 17 21.026945 1 Li pz 15 -20.801573 1 Li px + 134 8.311030 7 Li pz 74 -8.106838 5 Li px + 75 -4.952101 5 Li py 133 4.913111 7 Li py + 76 4.325218 5 Li pz 132 -4.159198 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.354821D-02 - MO Center= -4.8D-01, -1.8D+00, -9.1D-01, r^2= 8.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.314650D-02 + MO Center= -6.2D-01, -1.8D+00, -7.5D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 70.736852 1 Li s 73 -30.254634 5 Li s - 131 -28.372088 7 Li s 102 -10.943572 6 Li s - 16 6.809765 1 Li py 74 6.180162 5 Li px - 134 5.788311 7 Li pz 76 -4.889711 5 Li pz - 132 -4.551878 7 Li px 15 3.935300 1 Li px + 14 66.427700 1 Li s 73 -31.254069 5 Li s + 131 -30.757673 7 Li s 74 6.222282 5 Li px + 134 6.178761 7 Li pz 16 5.318474 1 Li py + 76 -5.250630 5 Li pz 132 -5.083650 7 Li px + 15 3.534799 1 Li px 10 3.418452 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.289617D-02 - MO Center= 1.6D+00, -1.5D+00, 1.8D+00, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.169360D-02 + MO Center= 1.9D+00, -1.7D+00, 1.9D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.062070 6 Li px 105 -4.012320 6 Li pz - 134 2.978728 7 Li pz 14 2.927193 1 Li s - 17 2.859461 1 Li pz 15 -2.544210 1 Li px - 131 -2.528901 7 Li s 74 -2.487490 5 Li px - 33 -1.470291 2 H s 53 1.348527 4 H s + 131 6.521741 7 Li s 73 -5.676092 5 Li s + 17 -4.463614 1 Li pz 15 4.286509 1 Li px + 105 3.717353 6 Li pz 103 -3.674861 6 Li px + 134 -3.409682 7 Li pz 74 3.263965 5 Li px + 33 1.762595 2 H s 53 -1.735719 4 H s - Vector 35 Occ=0.000000D+00 E=-2.955469D-02 - MO Center= -4.3D-01, -8.3D-01, -1.2D+00, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.972258D-02 + MO Center= -1.2D+00, -8.0D-01, -1.2D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.559162 1 Li s 102 -41.473435 6 Li s - 17 10.287400 1 Li pz 73 9.795925 5 Li s - 131 -9.783514 7 Li s 105 7.949734 6 Li pz - 103 6.179618 6 Li px 15 4.368654 1 Li px - 76 2.313942 5 Li pz 10 2.114035 1 Li s + 14 41.389087 1 Li s 102 -35.539312 6 Li s + 17 7.118353 1 Li pz 15 6.766233 1 Li px + 103 6.052866 6 Li px 105 6.057306 6 Li pz + 131 -3.509150 7 Li s 127 -2.421058 7 Li s + 10 2.385091 1 Li s 69 -2.386752 5 Li s - Vector 36 Occ=0.000000D+00 E=-2.910713D-02 - MO Center= -2.0D+00, 1.5D-01, -1.1D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.953913D-02 + MO Center= -1.7D+00, -1.8D-01, -1.6D+00, r^2= 8.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.152345 7 Li s 73 33.371736 5 Li s - 102 12.025387 6 Li s 15 -11.949917 1 Li px - 14 -10.269104 1 Li s 17 8.350491 1 Li pz - 132 -7.094221 7 Li px 76 6.544924 5 Li pz - 103 -5.527607 6 Li px 134 4.122978 7 Li pz + 131 -41.404972 7 Li s 73 40.853466 5 Li s + 17 12.821703 1 Li pz 15 -12.731766 1 Li px + 132 -7.355668 7 Li px 76 7.293097 5 Li pz + 134 4.943248 7 Li pz 74 -4.770459 5 Li px + 103 -4.511344 6 Li px 105 4.346313 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.599885D-02 - MO Center= 5.4D-01, -1.8D-01, 8.1D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.579257D-02 + MO Center= 5.3D-01, -2.6D-01, 5.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.538075 6 Li s 14 -10.549548 1 Li s - 10 8.076140 1 Li s 73 -6.458807 5 Li s - 131 -4.895511 7 Li s 105 -4.240784 6 Li pz - 103 -4.153161 6 Li px 127 -3.415560 7 Li s - 69 -3.170896 5 Li s 98 -3.135427 6 Li s + 14 29.396995 1 Li s 102 -27.480036 6 Li s + 10 -7.338872 1 Li s 103 5.073332 6 Li px + 105 5.033462 6 Li pz 17 4.425957 1 Li pz + 15 4.304966 1 Li px 127 2.719292 7 Li s + 69 2.682765 5 Li s 98 2.275101 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.229623D-02 - MO Center= -5.5D-03, 2.8D-01, -2.1D-03, r^2= 4.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.154723D-02 + MO Center= 8.9D-01, -1.5D+00, 9.2D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.140951 6 Li s 73 -13.989896 5 Li s - 131 -13.390346 7 Li s 14 9.322172 1 Li s - 98 6.200725 6 Li s 10 -5.792837 1 Li s - 76 -3.445443 5 Li pz 132 -3.271876 7 Li px - 99 -2.790613 6 Li px 101 -2.801668 6 Li pz + 14 20.110410 1 Li s 73 -17.916077 5 Li s + 131 -17.769926 7 Li s 102 16.704730 6 Li s + 98 -4.229736 6 Li s 16 4.111179 1 Li py + 103 -4.026174 6 Li px 53 3.997604 4 H s + 105 -4.007240 6 Li pz 33 3.962949 2 H s - Vector 39 Occ=0.000000D+00 E=-2.179350D-02 - MO Center= -9.1D-02, -1.3D+00, 6.0D-02, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.114760D-02 + MO Center= 9.8D-02, 5.8D-01, 4.5D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.130572 1 Li s 73 -16.224864 5 Li s - 131 -15.902774 7 Li s 102 8.047864 6 Li s - 16 4.450283 1 Li py 53 4.025241 4 H s - 33 3.960667 2 H s 98 -3.643914 6 Li s - 76 -3.252661 5 Li pz 132 -3.122844 7 Li px + 102 26.771024 6 Li s 73 -11.527523 5 Li s + 131 -10.636155 7 Li s 98 7.047451 6 Li s + 10 -6.260498 1 Li s 14 -4.621352 1 Li s + 103 -3.602718 6 Li px 105 -3.613747 6 Li pz + 76 -3.100474 5 Li pz 99 -3.100549 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.717883D-02 - MO Center= -3.3D-01, 9.8D-01, -3.8D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.665431D-02 + MO Center= -2.5D-01, 9.9D-01, -1.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.749974 7 Li s 73 16.505901 5 Li s - 17 7.531115 1 Li pz 15 -7.448279 1 Li px - 69 -6.130554 5 Li s 127 6.061431 7 Li s - 11 4.352578 1 Li px 13 -4.311669 1 Li pz - 134 3.201398 7 Li pz 74 -3.049932 5 Li px + 131 -15.773473 7 Li s 73 15.335510 5 Li s + 17 6.747041 1 Li pz 15 -6.649151 1 Li px + 69 -6.489412 5 Li s 127 6.521627 7 Li s + 13 -4.463930 1 Li pz 11 4.391918 1 Li px + 134 3.384898 7 Li pz 74 -3.247585 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.402727D-02 - MO Center= 1.2D+00, 1.7D+00, 1.2D+00, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.451849D-02 + MO Center= 9.1D-01, 1.8D+00, 9.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.131226 1 Li s 102 -20.256440 6 Li s - 73 -6.341686 5 Li s 131 -6.258469 7 Li s - 98 -4.621927 6 Li s 10 4.234076 1 Li s - 16 4.007753 1 Li py 103 3.455204 6 Li px - 105 3.413700 6 Li pz 74 2.443474 5 Li px + 14 31.956793 1 Li s 102 -12.438424 6 Li s + 73 -10.100610 5 Li s 131 -10.082865 7 Li s + 16 3.847167 1 Li py 98 -3.570558 6 Li s + 74 2.941036 5 Li px 134 2.937177 7 Li pz + 10 2.902480 1 Li s 103 2.196657 6 Li px - Vector 42 Occ=0.000000D+00 E= 3.249367D-03 - MO Center= -3.2D-01, -7.6D-01, -6.0D-02, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 4.161856D-03 + MO Center= 2.1D-01, -9.3D-01, 2.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.448398 1 Li s 73 -13.763339 5 Li s - 102 -7.222271 6 Li s 15 6.544558 1 Li px - 131 4.868717 7 Li s 69 3.495455 5 Li s - 17 -2.966655 1 Li pz 75 2.493903 5 Li py - 127 2.294707 7 Li s 76 -2.182915 5 Li pz + 102 14.807778 6 Li s 14 -11.942451 1 Li s + 127 -4.585542 7 Li s 69 -4.504344 5 Li s + 10 3.835471 1 Li s 33 2.626167 2 H s + 103 -2.610291 6 Li px 105 -2.570266 6 Li pz + 98 -2.517504 6 Li s 53 2.477989 4 H s - Vector 43 Occ=0.000000D+00 E= 3.601366D-03 - MO Center= -2.1D-01, -1.8D+00, -4.0D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.875622D-03 + MO Center= -5.1D-01, -2.0D+00, -3.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.458382 7 Li s 73 -17.325729 5 Li s - 17 -10.694079 1 Li pz 15 8.441241 1 Li px - 14 -7.606545 1 Li s 102 4.938160 6 Li s - 133 -3.229164 7 Li py 33 3.206465 2 H s - 134 -2.874659 7 Li pz 127 -2.848266 7 Li s + 73 22.862529 5 Li s 131 -22.011588 7 Li s + 17 11.352451 1 Li pz 15 -11.258224 1 Li px + 74 -3.437395 5 Li px 33 -3.358504 2 H s + 134 3.345704 7 Li pz 53 3.199892 4 H s + 75 -2.936516 5 Li py 133 2.805226 7 Li py - Vector 44 Occ=0.000000D+00 E= 6.382235D-03 - MO Center= 5.3D-01, -2.4D+00, 4.2D-01, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 5.777634D-03 + MO Center= 1.3D-01, -2.4D+00, -3.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.377355 6 Li s 131 -14.887072 7 Li s - 73 -12.452770 5 Li s 14 11.988440 1 Li s - 98 -6.725310 6 Li s 10 3.823916 1 Li s - 53 3.628611 4 H s 33 3.487691 2 H s - 69 -3.245684 5 Li s 127 -3.120518 7 Li s + 14 15.376427 1 Li s 131 -13.481014 7 Li s + 73 -11.466375 5 Li s 102 11.091518 6 Li s + 98 -5.910947 6 Li s 132 -3.104076 7 Li px + 53 3.083428 4 H s 76 -3.023001 5 Li pz + 33 2.881493 2 H s 134 1.892216 7 Li pz - Vector 45 Occ=0.000000D+00 E= 1.168571D-02 - MO Center= 5.3D-02, 8.5D-01, 5.4D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 1.087852D-02 + MO Center= -7.1D-02, 8.3D-01, -9.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.986683 1 Li s 102 -17.135791 6 Li s - 98 4.880244 6 Li s 10 -4.180235 1 Li s - 131 -3.614525 7 Li s 73 -3.572850 5 Li s - 103 3.404123 6 Li px 105 3.251625 6 Li pz - 17 2.567934 1 Li pz 15 2.504218 1 Li px + 14 23.370257 1 Li s 102 -14.251521 6 Li s + 73 -5.183760 5 Li s 131 -5.070711 7 Li s + 98 4.976357 6 Li s 10 -3.346070 1 Li s + 103 2.875668 6 Li px 105 2.799943 6 Li pz + 15 2.364939 1 Li px 17 2.299631 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.351547D-02 - MO Center= -9.9D-01, -2.2D+00, -1.1D+00, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.360701D-02 + MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.667389 7 Li s 73 -2.894016 5 Li s - 105 -1.698445 6 Li pz 13 -1.615902 1 Li pz - 11 1.578383 1 Li px 103 1.585940 6 Li px - 53 -0.969023 4 H s 33 0.917689 2 H s - 128 0.912225 7 Li px 75 0.899291 5 Li py + 131 -2.372336 7 Li s 73 2.259804 5 Li s + 105 2.087669 6 Li pz 13 2.011292 1 Li pz + 103 -2.012552 6 Li px 11 -1.982912 1 Li px + 53 1.806393 4 H s 33 -1.784794 2 H s + 15 1.564164 1 Li px 17 -1.533466 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.765232D-02 - MO Center= -2.4D-01, -1.4D+00, -1.7D-01, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.785356D-02 + MO Center= -2.5D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.045824 5 Li s 131 -9.597678 7 Li s - 33 -6.772953 2 H s 53 6.419065 4 H s - 127 2.815932 7 Li s 69 -2.635232 5 Li s - 15 -2.296452 1 Li px 76 2.126084 5 Li pz - 132 -1.987692 7 Li px 14 -1.880131 1 Li s + 131 -8.029772 7 Li s 73 7.342889 5 Li s + 33 -6.597427 2 H s 53 6.607087 4 H s + 69 -3.314830 5 Li s 127 3.323735 7 Li s + 17 1.698396 1 Li pz 132 -1.686188 7 Li px + 15 -1.584702 1 Li px 76 1.547767 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.927278D-02 - MO Center= -1.0D+00, -6.9D-01, -1.0D+00, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 1.910689D-02 + MO Center= -8.5D-01, -5.0D-01, -8.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.041554 1 Li s 131 -12.044620 7 Li s - 73 -11.974942 5 Li s 102 -7.487333 6 Li s - 10 -5.284365 1 Li s 16 4.329773 1 Li py - 15 4.243129 1 Li px 17 3.944025 1 Li pz - 132 -2.945407 7 Li px 76 -2.847976 5 Li pz + 14 34.647428 1 Li s 73 -12.609724 5 Li s + 131 -12.237651 7 Li s 102 -8.556958 6 Li s + 10 -5.787456 1 Li s 15 4.656840 1 Li px + 17 4.471087 1 Li pz 16 3.530245 1 Li py + 76 -3.019720 5 Li pz 132 -2.938019 7 Li px - Vector 49 Occ=0.000000D+00 E= 2.696854D-02 - MO Center= -1.1D-01, -1.4D+00, -9.4D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.620329D-02 + MO Center= -2.4D-02, -1.3D+00, -2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.051657 6 Li s 14 -17.798840 1 Li s - 98 -9.371596 6 Li s 131 -4.658210 7 Li s - 10 4.514820 1 Li s 73 -4.366402 5 Li s - 103 -4.116504 6 Li px 105 -3.937360 6 Li pz - 15 -3.307547 1 Li px 17 -3.240655 1 Li pz + 102 26.524431 6 Li s 14 -13.050384 1 Li s + 98 -9.878331 6 Li s 131 -7.088101 7 Li s + 73 -6.974957 5 Li s 10 4.744189 1 Li s + 103 -4.130240 6 Li px 105 -4.045606 6 Li pz + 15 -2.949562 1 Li px 17 -2.881402 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.796121D-02 - MO Center= -2.6D-01, -7.7D-01, -4.9D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.865447D-02 + MO Center= -3.6D-01, -7.5D-01, -4.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.969340 6 Li pz 101 -1.954252 6 Li pz - 103 -1.852277 6 Li px 99 1.788745 6 Li px - 72 -1.420799 5 Li pz 74 1.412397 5 Li px - 134 -1.381675 7 Li pz 69 -1.328134 5 Li s - 128 1.292235 7 Li px 127 1.032960 7 Li s + 103 -1.918453 6 Li px 101 -1.893350 6 Li pz + 105 1.895548 6 Li pz 99 1.841574 6 Li px + 17 -1.718469 1 Li pz 74 1.676209 5 Li px + 15 1.654170 1 Li px 134 -1.635015 7 Li pz + 72 -1.450274 5 Li pz 128 1.415680 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.178673D-02 - MO Center= -3.3D-01, -6.7D-01, -3.7D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 3.160848D-02 + MO Center= -3.5D-01, -8.4D-01, -3.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.701499 1 Li s 73 -5.621729 5 Li s - 131 -4.888539 7 Li s 98 4.168638 6 Li s - 102 2.808013 6 Li s 10 -2.150387 1 Li s - 100 1.902249 6 Li py 127 -1.862801 7 Li s - 128 -1.723917 7 Li px 69 -1.697511 5 Li s + 14 5.642734 1 Li s 73 -5.101515 5 Li s + 131 -4.953258 7 Li s 102 4.116746 6 Li s + 98 3.653850 6 Li s 100 1.900551 6 Li py + 128 -1.638574 7 Li px 72 -1.625486 5 Li pz + 10 -1.528867 1 Li s 43 1.517912 3 H s - Vector 52 Occ=0.000000D+00 E= 3.879639D-02 - MO Center= -6.0D-01, -6.1D-01, -5.3D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.996833D-02 + MO Center= -5.6D-01, -6.3D-01, -4.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.867756 7 Li s 73 31.462752 5 Li s - 17 11.679611 1 Li pz 15 -11.123355 1 Li px - 69 -4.689352 5 Li s 127 4.614860 7 Li s - 132 -4.551882 7 Li px 76 4.436374 5 Li pz - 134 4.427935 7 Li pz 74 -4.039156 5 Li px + 131 -37.359539 7 Li s 73 36.707123 5 Li s + 17 13.645700 1 Li pz 15 -13.315606 1 Li px + 134 5.388114 7 Li pz 69 -5.302084 5 Li s + 127 5.323136 7 Li s 74 -5.167133 5 Li px + 76 4.750986 5 Li pz 132 -4.760479 7 Li px - Vector 53 Occ=0.000000D+00 E= 4.184222D-02 - MO Center= -5.9D-01, -2.3D+00, -7.4D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.222015D-02 + MO Center= -7.4D-01, -2.4D+00, -8.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.228102 1 Li s 73 -15.147138 5 Li s - 102 -13.630926 6 Li s 131 -12.749463 7 Li s - 10 -4.360614 1 Li s 53 3.785295 4 H s - 33 3.402816 2 H s 15 3.291569 1 Li px - 16 3.157301 1 Li py 98 -3.073426 6 Li s + 14 39.907258 1 Li s 73 -14.776710 5 Li s + 131 -13.554350 7 Li s 102 -10.977088 6 Li s + 10 -3.732409 1 Li s 15 3.067085 1 Li px + 74 2.956772 5 Li px 98 -2.894870 6 Li s + 53 2.836325 4 H s 134 2.821405 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.985524D-02 - MO Center= -1.0D+00, -7.3D-01, -1.0D+00, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.944393D-02 + MO Center= -1.1D+00, -6.3D-01, -1.1D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.638440 1 Li s 73 -8.036300 5 Li s - 10 -7.478111 1 Li s 131 -6.671481 7 Li s - 102 6.425158 6 Li s 98 -4.108643 6 Li s - 69 3.602628 5 Li s 127 3.212680 7 Li s - 12 -3.111084 1 Li py 33 2.886369 2 H s + 14 14.557946 1 Li s 73 -9.974794 5 Li s + 131 -9.475466 7 Li s 10 -7.205764 1 Li s + 102 5.344116 6 Li s 98 -4.546825 6 Li s + 33 3.245971 2 H s 16 3.175205 1 Li py + 53 3.191024 4 H s 69 3.164872 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.355218D-02 - MO Center= -4.6D-02, -1.7D+00, -4.5D-02, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.351757D-02 + MO Center= -1.2D-03, -1.7D+00, -4.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.552471 1 Li s 131 -8.741608 7 Li s - 73 -8.166476 5 Li s 10 -7.556686 1 Li s - 53 -7.288807 4 H s 33 -7.184374 2 H s - 98 5.233158 6 Li s 127 4.790557 7 Li s - 69 4.530081 5 Li s 6 1.885912 1 Li s + 14 16.961638 1 Li s 131 -8.431602 7 Li s + 73 -8.308452 5 Li s 53 -7.636139 4 H s + 10 -7.587842 1 Li s 33 -7.386544 2 H s + 98 5.477408 6 Li s 69 4.773709 5 Li s + 127 4.755659 7 Li s 6 1.853228 1 Li s - Vector 56 Occ=0.000000D+00 E= 5.632920D-02 - MO Center= -1.7D-02, -6.1D-01, 1.5D-02, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.670326D-02 + MO Center= 1.2D-01, -8.3D-01, 1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.474004 7 Li s 73 9.982742 5 Li s - 53 5.076869 4 H s 127 4.580158 7 Li s - 69 -4.326087 5 Li s 33 -4.263216 2 H s - 15 -2.760248 1 Li px 17 2.705719 1 Li pz - 132 -2.318097 7 Li px 76 2.259569 5 Li pz + 131 -7.818095 7 Li s 73 7.351260 5 Li s + 53 4.940450 4 H s 33 -4.867436 2 H s + 127 3.820447 7 Li s 69 -3.650069 5 Li s + 132 -1.917722 7 Li px 76 1.856407 5 Li pz + 17 1.772549 1 Li pz 15 -1.723664 1 Li px - Vector 57 Occ=0.000000D+00 E= 7.716364D-02 - MO Center= -7.1D-01, -1.2D+00, -5.9D-01, r^2= 2.1D+01 + Vector 57 Occ=0.000000D+00 E= 7.463247D-02 + MO Center= -7.7D-01, -1.4D+00, -7.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.731269 6 Li s 53 6.823733 4 H s - 33 6.788286 2 H s 10 -6.286922 1 Li s - 14 -5.599841 1 Li s 13 -2.974671 1 Li pz - 11 -2.553153 1 Li px 69 -2.362230 5 Li s - 127 -1.940394 7 Li s 105 -1.638241 6 Li pz + 53 7.227151 4 H s 33 7.184337 2 H s + 10 -6.078174 1 Li s 102 5.482661 6 Li s + 14 -2.992361 1 Li s 11 -2.611704 1 Li px + 13 -2.587767 1 Li pz 69 -1.955788 5 Li s + 127 -1.955378 7 Li s 94 -1.482466 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.883371D-02 - MO Center= -7.7D-01, -1.3D+00, -8.8D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 8.126814D-02 + MO Center= 5.5D-01, 3.5D+00, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.842682 5 Li s 131 -6.362782 7 Li s - 127 5.311241 7 Li s 69 -5.206585 5 Li s - 11 4.112814 1 Li px 13 -3.877859 1 Li pz - 17 3.461304 1 Li pz 15 -3.365682 1 Li px - 70 1.969729 5 Li px 130 -1.915249 7 Li pz + 102 17.620966 6 Li s 14 -8.373262 1 Li s + 131 -5.422422 7 Li s 150 -4.956051 8 H s + 43 4.756395 3 H s 73 -3.535075 5 Li s + 105 -2.821438 6 Li pz 103 -2.766949 6 Li px + 149 2.658622 8 H s 42 -2.609101 3 H s - Vector 59 Occ=0.000000D+00 E= 8.097535D-02 - MO Center= 4.8D-01, 3.1D+00, 4.7D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.136811D-02 + MO Center= -8.1D-01, -1.0D+00, -7.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.435438 6 Li s 131 -5.481551 7 Li s - 73 -5.378466 5 Li s 150 -4.825482 8 H s - 43 4.567345 3 H s 14 -4.188423 1 Li s - 149 2.599796 8 H s 42 -2.551991 3 H s - 103 -2.509570 6 Li px 105 -2.459141 6 Li pz + 73 7.442554 5 Li s 131 -6.123465 7 Li s + 127 5.975273 7 Li s 69 -5.855528 5 Li s + 11 4.173510 1 Li px 13 -4.067460 1 Li pz + 17 3.615323 1 Li pz 15 -3.028769 1 Li px + 102 -2.752175 6 Li s 130 -2.224947 7 Li pz - Vector 60 Occ=0.000000D+00 E= 9.243916D-02 - MO Center= 1.3D-01, -6.0D-01, 1.3D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.356986D-02 + MO Center= 1.7D-01, -8.2D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.628876 1 Li s 98 -6.379769 6 Li s - 10 4.334825 1 Li s 131 -3.726294 7 Li s - 102 -3.614168 6 Li s 73 -3.533797 5 Li s - 33 2.521143 2 H s 53 2.423833 4 H s - 127 -2.128183 7 Li s 101 2.097077 6 Li pz + 14 9.776142 1 Li s 98 -6.174130 6 Li s + 10 4.730817 1 Li s 131 -3.691378 7 Li s + 73 -3.653894 5 Li s 33 2.574763 2 H s + 53 2.492510 4 H s 127 -2.388460 7 Li s + 69 -2.274734 5 Li s 99 2.007858 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.087081D-01 - MO Center= -6.4D-01, -7.6D-01, -5.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.050906D-01 + MO Center= -5.4D-01, -7.9D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.911452 5 Li s 131 -1.920670 7 Li s - 33 1.595426 2 H s 53 -1.464245 4 H s - 52 1.003391 4 H s 11 0.987201 1 Li px - 32 -0.992097 2 H s 13 -0.983546 1 Li pz - 15 -0.769446 1 Li px 17 0.760870 1 Li pz + 73 2.144078 5 Li s 131 -2.143108 7 Li s + 53 -1.769177 4 H s 33 1.732498 2 H s + 52 1.083323 4 H s 32 -1.073086 2 H s + 13 -0.982831 1 Li pz 11 0.957400 1 Li px + 15 -0.848353 1 Li px 17 0.807173 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.198934D-01 - MO Center= -1.7D-01, -1.1D+00, -2.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.212435D-01 + MO Center= -1.9D-01, -1.2D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.508402 1 Li s 53 3.345827 4 H s - 33 2.638793 2 H s 102 -2.459465 6 Li s - 69 -1.185605 5 Li s 127 -1.160748 7 Li s - 94 -0.989435 6 Li s 15 0.849209 1 Li px - 131 -0.794183 7 Li s 43 -0.788619 3 H s + 14 4.152697 1 Li s 53 3.310339 4 H s + 33 3.068328 2 H s 102 -2.291752 6 Li s + 10 -1.318375 1 Li s 94 -1.146416 6 Li s + 69 -1.067933 5 Li s 127 -1.035075 7 Li s + 15 0.817577 1 Li px 17 0.821354 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.293252D-01 - MO Center= -3.5D-02, -1.1D+00, -1.3D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.306391D-01 + MO Center= -9.7D-02, -1.2D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.090909 2 H s 53 -4.503014 4 H s - 13 -1.542061 1 Li pz 11 1.427258 1 Li px - 52 0.643505 4 H s 124 -0.635313 7 Li px - 123 -0.631822 7 Li s 95 0.626009 6 Li px - 85 -0.591215 5 Li dxz 101 -0.590307 6 Li pz + 33 4.900464 2 H s 53 -4.801259 4 H s + 13 -1.653274 1 Li pz 11 1.603715 1 Li px + 95 0.708301 6 Li px 97 -0.708668 6 Li pz + 123 -0.684370 7 Li s 65 0.670556 5 Li s + 124 -0.648157 7 Li px 68 0.631116 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.428267D-01 - MO Center= -4.6D-01, -1.0D+00, -5.8D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.440098D-01 + MO Center= -4.8D-01, -9.1D-01, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.020027 1 Li s 98 -1.822647 6 Li s - 33 1.675689 2 H s 53 1.541064 4 H s - 127 -1.354119 7 Li s 69 -1.095452 5 Li s - 6 -0.937595 1 Li s 102 -0.881459 6 Li s - 9 -0.775663 1 Li pz 99 0.750875 6 Li px + 73 -4.376915 5 Li s 131 4.376173 7 Li s + 33 3.979443 2 H s 53 -3.518910 4 H s + 127 -2.211693 7 Li s 15 1.975694 1 Li px + 17 -1.961591 1 Li pz 69 1.879904 5 Li s + 13 1.147604 1 Li pz 11 -1.086214 1 Li px - Vector 65 Occ=0.000000D+00 E= 1.466640D-01 - MO Center= -7.7D-01, -8.2D-01, -5.5D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.445566D-01 + MO Center= -6.6D-01, -1.0D+00, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.256489 5 Li s 131 -4.276740 7 Li s - 53 3.501609 4 H s 33 -3.117240 2 H s - 17 1.934454 1 Li pz 15 -1.891408 1 Li px - 69 -1.567989 5 Li s 127 1.380546 7 Li s - 11 0.847269 1 Li px 65 -0.832969 5 Li s + 53 2.279742 4 H s 98 -1.656626 6 Li s + 69 -1.327491 5 Li s 14 1.264026 1 Li s + 10 1.119385 1 Li s 33 1.003706 2 H s + 131 -0.891234 7 Li s 6 -0.773188 1 Li s + 102 -0.770107 6 Li s 7 -0.734318 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.656390D-01 - MO Center= -5.8D-01, -8.1D-01, -5.1D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.649488D-01 + MO Center= -5.5D-01, -8.2D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.170932 1 Li s 98 -3.570399 6 Li s - 33 2.674855 2 H s 53 2.529881 4 H s - 127 -1.527862 7 Li s 69 -1.490371 5 Li s - 145 1.114091 7 Li dyz 12 1.107920 1 Li py - 84 1.091654 5 Li dxy 102 0.886216 6 Li s + 10 3.566243 1 Li s 98 -3.380969 6 Li s + 33 2.814648 2 H s 53 2.815642 4 H s + 69 -1.443342 5 Li s 127 -1.448638 7 Li s + 84 1.111372 5 Li dxy 145 1.109446 7 Li dyz + 102 0.977765 6 Li s 12 0.866162 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.759768D-01 - MO Center= 2.1D-01, -9.8D-01, 4.4D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.788265D-01 + MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.935851 5 Li dyz 116 0.930319 6 Li dyz - 113 -0.901507 6 Li dxy 142 -0.902729 7 Li dxy - 53 0.818846 4 H s 33 -0.678955 2 H s - 84 0.656101 5 Li dxy 73 -0.615469 5 Li s - 131 0.608686 7 Li s 145 -0.586180 7 Li dyz + 87 0.936295 5 Li dyz 116 0.935655 6 Li dyz + 142 -0.938260 7 Li dxy 113 -0.916641 6 Li dxy + 53 0.720243 4 H s 33 -0.688921 2 H s + 32 -0.631744 2 H s 52 0.628227 4 H s + 84 0.572729 5 Li dxy 73 -0.566898 5 Li s - Vector 68 Occ=0.000000D+00 E= 1.939899D-01 - MO Center= -2.5D-01, -7.6D-01, -2.2D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.930130D-01 + MO Center= -2.7D-01, -8.0D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.311913 6 Li s 14 -3.783850 1 Li s - 10 3.098237 1 Li s 98 -2.154935 6 Li s - 33 1.163738 2 H s 53 1.153739 4 H s - 103 -0.923145 6 Li px 105 -0.913621 6 Li pz - 6 -0.864304 1 Li s 142 -0.864888 7 Li dxy + 102 -4.755654 6 Li s 14 4.637291 1 Li s + 10 -3.277965 1 Li s 98 2.169991 6 Li s + 53 -1.262680 4 H s 33 -1.228423 2 H s + 6 0.938890 1 Li s 11 -0.895851 1 Li px + 13 -0.885014 1 Li pz 15 0.884591 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.109214D-01 - MO Center= 7.3D-02, -1.3D+00, 7.9D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.119638D-01 + MO Center= 7.0D-02, -1.4D+00, 5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.027517 1 Li s 53 3.723809 4 H s - 33 3.487588 2 H s 127 -3.434135 7 Li s - 69 -3.403156 5 Li s 10 2.689156 1 Li s - 131 -1.987203 7 Li s 73 -1.840352 5 Li s - 114 1.377202 6 Li dxz 94 -1.369057 6 Li s + 53 4.284135 4 H s 14 4.244890 1 Li s + 33 4.199089 2 H s 69 -3.375377 5 Li s + 127 -3.341586 7 Li s 10 2.603176 1 Li s + 131 -1.907548 7 Li s 73 -1.860662 5 Li s + 98 -1.642457 6 Li s 94 -1.559772 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.211112D-01 - MO Center= 4.3D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.232899D-01 + MO Center= 4.7D-01, -1.3D+00, 4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.599459 1 Li s 98 -6.126035 6 Li s - 33 3.660632 2 H s 73 -3.613908 5 Li s - 131 -3.016734 7 Li s 53 2.809520 4 H s - 99 1.538696 6 Li px 101 1.423149 6 Li pz - 114 1.136157 6 Li dxz 115 1.067225 6 Li dyy + 98 -6.616991 6 Li s 14 6.395091 1 Li s + 73 -3.808931 5 Li s 131 -3.763061 7 Li s + 33 3.486854 2 H s 53 3.375430 4 H s + 99 1.558417 6 Li px 102 1.548681 6 Li s + 101 1.520521 6 Li pz 115 1.162177 6 Li dyy - Vector 71 Occ=0.000000D+00 E= 2.244614D-01 - MO Center= -4.3D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.287541D-01 + MO Center= -4.3D-01, -1.3D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.110577 2 H s 131 3.008255 7 Li s - 53 -2.870212 4 H s 73 -2.715096 5 Li s - 17 -1.801121 1 Li pz 15 1.696730 1 Li px - 69 -1.109189 5 Li s 9 -1.098857 1 Li pz - 145 1.041500 7 Li dyz 84 -1.025901 5 Li dxy + 131 -3.295888 7 Li s 73 3.200728 5 Li s + 33 -2.419803 2 H s 53 2.371039 4 H s + 17 2.110673 1 Li pz 15 -2.054633 1 Li px + 69 1.133426 5 Li s 127 -1.110863 7 Li s + 84 0.979320 5 Li dxy 145 -0.983744 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.413624D-01 - MO Center= -3.5D-01, -1.2D+00, -3.6D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.401590D-01 + MO Center= -4.3D-01, -1.2D+00, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.922116 4 H s 33 5.719456 2 H s - 98 -5.432181 6 Li s 14 3.400158 1 Li s - 6 -2.254689 1 Li s 101 1.362848 6 Li pz - 99 1.304941 6 Li px 7 -1.286215 1 Li px - 9 -1.197955 1 Li pz 131 -1.176554 7 Li s + 53 6.215124 4 H s 33 6.090159 2 H s + 98 -5.966056 6 Li s 6 -2.060123 1 Li s + 99 1.386592 6 Li px 101 1.386673 6 Li pz + 14 1.331125 1 Li s 94 -1.086997 6 Li s + 7 -1.029763 1 Li px 9 -0.986861 1 Li pz - Vector 73 Occ=0.000000D+00 E= 2.465095D-01 - MO Center= -2.0D-02, -1.2D+00, -3.3D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.472183D-01 + MO Center= -1.7D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.377847 4 H s 33 -2.779249 2 H s - 131 -2.296122 7 Li s 69 -2.191004 5 Li s - 127 2.143910 7 Li s 52 2.052240 4 H s - 32 -1.811894 2 H s 73 1.734305 5 Li s - 97 1.071091 6 Li pz 68 -0.993488 5 Li pz + 53 -4.057395 4 H s 33 3.857575 2 H s + 52 -2.472798 4 H s 32 2.396981 2 H s + 69 2.140594 5 Li s 127 -2.118947 7 Li s + 131 2.119838 7 Li s 73 -1.957693 5 Li s + 97 -1.336473 6 Li pz 68 1.253314 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.588989D-01 - MO Center= -8.0D-01, -1.3D+00, -8.3D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.603720D-01 + MO Center= -8.0D-01, -1.1D+00, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.328494 1 Li dzz 52 -1.317377 4 H s - 24 1.303042 1 Li dxx 32 1.138137 2 H s - 127 0.777575 7 Li s 69 -0.729843 5 Li s - 53 0.654891 4 H s 83 0.592010 5 Li dxx - 72 -0.575774 5 Li pz 128 0.574648 7 Li px + 32 1.351033 2 H s 52 -1.336801 4 H s + 24 1.200467 1 Li dxx 29 -1.202357 1 Li dzz + 69 -0.914406 5 Li s 127 0.907287 7 Li s + 72 -0.653906 5 Li pz 128 0.651004 7 Li px + 83 0.640621 5 Li dxx 146 -0.629770 7 Li dzz - Vector 75 Occ=0.000000D+00 E= 2.695115D-01 - MO Center= -3.2D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.657939D-01 + MO Center= -3.3D-01, -1.2D+00, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.908206 1 Li s 102 -5.048988 6 Li s - 33 -1.764853 2 H s 10 1.690144 1 Li s - 53 -1.684373 4 H s 131 -1.449195 7 Li s - 73 -1.434383 5 Li s 25 1.281219 1 Li dxy - 28 1.263586 1 Li dyz 113 1.239025 6 Li dxy + 14 9.002660 1 Li s 102 -5.058930 6 Li s + 73 -1.912365 5 Li s 131 -1.915824 7 Li s + 25 1.428865 1 Li dxy 28 1.401973 1 Li dyz + 32 1.246223 2 H s 52 1.249413 4 H s + 113 1.208611 6 Li dxy 116 1.203766 6 Li dyz - Vector 76 Occ=0.000000D+00 E= 2.854971D-01 - MO Center= 3.6D-01, -9.1D-01, 4.3D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.842794D-01 + MO Center= 3.3D-01, -1.0D+00, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.183080 6 Li s 102 -5.012759 6 Li s - 32 -4.001795 2 H s 73 3.894308 5 Li s - 33 -3.860461 2 H s 52 -3.751005 4 H s - 53 -3.760948 4 H s 95 -3.593668 6 Li px - 97 -3.597691 6 Li pz 131 3.378238 7 Li s + 94 5.215839 6 Li s 102 -5.060836 6 Li s + 53 -4.297847 4 H s 33 -4.258894 2 H s + 32 -4.089272 2 H s 52 -4.078356 4 H s + 95 -3.453408 6 Li px 97 -3.431080 6 Li pz + 73 3.011911 5 Li s 131 2.903652 7 Li s - Vector 77 Occ=0.000000D+00 E= 3.028789D-01 - MO Center= -1.4D-01, -1.2D+00, -8.2D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.068317D-01 + MO Center= -7.7D-02, -1.2D+00, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.357801 1 Li s 102 -10.250319 6 Li s - 10 -6.378774 1 Li s 6 -3.920882 1 Li s - 7 -3.620786 1 Li px 9 -3.525835 1 Li pz - 73 -3.538810 5 Li s 94 3.371626 6 Li s - 98 3.358053 6 Li s 97 -3.160007 6 Li pz + 14 16.231049 1 Li s 102 -9.784807 6 Li s + 10 -6.564088 1 Li s 6 -4.011189 1 Li s + 7 -3.630624 1 Li px 73 -3.513065 5 Li s + 9 -3.495056 1 Li pz 94 3.405539 6 Li s + 98 3.312505 6 Li s 97 -3.123619 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.123903D-01 - MO Center= -2.4D-01, -1.1D+00, -1.6D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.099803D-01 + MO Center= -1.7D-01, -1.2D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.614882 7 Li s 73 -6.498937 5 Li s - 53 -5.907603 4 H s 52 -5.487316 4 H s - 33 5.331029 2 H s 32 5.145346 2 H s - 123 -3.113657 7 Li s 95 3.096016 6 Li px - 124 -3.070647 7 Li px 68 3.044958 5 Li pz + 131 6.932787 7 Li s 73 -6.358084 5 Li s + 53 -6.178010 4 H s 33 5.798679 2 H s + 52 -5.422069 4 H s 32 5.229880 2 H s + 95 3.290000 6 Li px 68 3.109975 5 Li pz + 123 -3.075546 7 Li s 124 -3.078273 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.412715D-01 - MO Center= -1.8D-01, -5.0D-01, -1.8D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.428933D-01 + MO Center= -9.6D-02, 1.0D-01, -8.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.322534 6 Li s 10 -3.763137 1 Li s - 73 -3.704171 5 Li s 131 -3.683814 7 Li s - 65 2.963372 5 Li s 123 2.889219 7 Li s - 26 2.844764 1 Li dxz 69 2.212779 5 Li s - 127 2.176568 7 Li s 94 -1.835240 6 Li s + 102 7.117289 6 Li s 131 -3.603445 7 Li s + 73 -3.583359 5 Li s 10 -2.754267 1 Li s + 65 2.749939 5 Li s 123 2.729951 7 Li s + 26 2.691559 1 Li dxz 94 -2.153054 6 Li s + 95 1.957668 6 Li px 97 1.871576 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.489126D-01 - MO Center= -7.3D-01, -1.1D+00, -8.3D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.483208D-01 + MO Center= -7.8D-01, -9.8D-01, -8.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.733430 5 Li s 131 -3.200096 7 Li s - 69 -1.802018 5 Li s 25 1.742944 1 Li dxy - 28 -1.737226 1 Li dyz 7 1.709609 1 Li px - 9 -1.649250 1 Li pz 17 1.514992 1 Li pz - 127 1.521053 7 Li s 15 -1.503571 1 Li px + 73 4.634207 5 Li s 131 -4.343049 7 Li s + 17 1.870617 1 Li pz 15 -1.860509 1 Li px + 69 -1.816271 5 Li s 7 1.772130 1 Li px + 9 -1.746437 1 Li pz 127 1.664433 7 Li s + 25 1.608324 1 Li dxy 28 -1.612851 1 Li dyz - Vector 81 Occ=0.000000D+00 E= 3.533144D-01 - MO Center= 5.9D-04, 1.6D+00, 4.5D-02, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.536838D-01 + MO Center= -1.0D-01, 1.4D+00, -4.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.494792 1 Li s 102 -4.440760 6 Li s - 131 -3.437717 7 Li s 73 -3.125595 5 Li s - 6 -2.940213 1 Li s 10 -2.319011 1 Li s - 98 2.231466 6 Li s 53 -1.960521 4 H s - 33 -1.818621 2 H s 127 1.703326 7 Li s + 14 9.734746 1 Li s 131 -4.871016 7 Li s + 73 -4.469755 5 Li s 6 -2.569875 1 Li s + 10 -2.274504 1 Li s 127 2.226059 7 Li s + 123 2.212619 7 Li s 69 2.118679 5 Li s + 65 2.104917 5 Li s 53 -1.880013 4 H s - Vector 82 Occ=0.000000D+00 E= 3.653351D-01 - MO Center= -6.7D-01, 2.0D-03, -2.8D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.689055D-01 + MO Center= -4.1D-01, -4.7D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.209050 1 Li s 123 -1.930492 7 Li s - 10 -1.654044 1 Li s 65 -1.655976 5 Li s - 6 -1.634422 1 Li s 102 -1.428742 6 Li s - 98 1.310820 6 Li s 33 -1.262457 2 H s - 144 0.985427 7 Li dyy 27 0.932690 1 Li dyy + 14 3.610092 1 Li s 10 -3.159754 1 Li s + 6 -2.608320 1 Li s 98 1.886194 6 Li s + 33 -1.793072 2 H s 53 -1.741092 4 H s + 27 1.433298 1 Li dyy 102 -1.169783 6 Li s + 73 -1.154139 5 Li s 24 0.821976 1 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.736715D-01 - MO Center= -2.0D-01, -4.4D-01, -5.6D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.729111D-01 + MO Center= -2.3D-01, -5.9D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.192940 7 Li s 73 9.958601 5 Li s - 17 3.258431 1 Li pz 15 -3.039621 1 Li px - 65 -2.771813 5 Li s 53 -2.420783 4 H s - 123 2.406611 7 Li s 33 2.255544 2 H s - 9 -1.849123 1 Li pz 7 1.755036 1 Li px + 73 11.179401 5 Li s 131 -11.233521 7 Li s + 17 3.709526 1 Li pz 15 -3.614675 1 Li px + 53 -2.635064 4 H s 65 -2.557988 5 Li s + 33 2.492321 2 H s 123 2.472168 7 Li s + 32 1.734999 2 H s 52 -1.705499 4 H s - Vector 84 Occ=0.000000D+00 E= 3.843734D-01 - MO Center= 4.5D-01, -7.8D-01, -5.8D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.824618D-01 + MO Center= -2.2D-01, -1.0D+00, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.658486 1 Li s 102 -3.396590 6 Li s - 131 -3.311869 7 Li s 73 -2.886167 5 Li s - 52 1.464499 4 H s 98 -1.301528 6 Li s - 94 -1.147687 6 Li s 66 -1.045295 5 Li px - 32 1.038603 2 H s 16 0.968752 1 Li py + 14 11.983328 1 Li s 73 -4.253786 5 Li s + 131 -4.185663 7 Li s 102 -3.358114 6 Li s + 94 -1.940824 6 Li s 52 1.472962 4 H s + 32 1.424386 2 H s 98 -1.382663 6 Li s + 16 1.056515 1 Li py 66 -1.011808 5 Li px - Vector 85 Occ=0.000000D+00 E= 3.856866D-01 - MO Center= -4.4D-01, -9.5D-01, 4.6D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.891603D-01 + MO Center= -2.4D-01, -7.9D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.173485 1 Li s 73 -2.587065 5 Li s - 102 -1.342067 6 Li s 33 -1.235077 2 H s - 53 1.171761 4 H s 126 -0.813185 7 Li pz - 15 0.716093 1 Li px 32 0.687144 2 H s - 88 -0.688906 5 Li dzz 31 -0.675176 2 H s + 73 2.442408 5 Li s 131 -2.294014 7 Li s + 33 1.372780 2 H s 53 -1.337380 4 H s + 15 -0.847773 1 Li px 17 0.845317 1 Li pz + 9 0.793116 1 Li pz 126 0.786533 7 Li pz + 66 -0.763104 5 Li px 7 -0.740066 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.926857D-01 - MO Center= -4.5D-01, -3.9D-01, -1.3D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.951959D-01 + MO Center= -3.9D-01, -1.3D+00, -6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.492916 7 Li s 7 1.546911 1 Li px - 14 -1.324389 1 Li s 126 -1.133436 7 Li pz - 97 1.076411 6 Li pz 66 1.038230 5 Li px - 83 -1.020085 5 Li dxx 123 -1.024267 7 Li s - 65 1.001240 5 Li s 146 0.959545 7 Li dzz + 33 3.278327 2 H s 53 3.069070 4 H s + 102 -2.266007 6 Li s 131 2.005634 7 Li s + 112 -1.745417 6 Li dxx 117 -1.742222 6 Li dzz + 73 1.623676 5 Li s 94 1.542119 6 Li s + 14 -1.516041 1 Li s 115 -1.516213 6 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.944848D-01 - MO Center= -8.2D-02, -1.4D+00, -2.9D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.955049D-01 + MO Center= 1.9D-01, -6.8D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.545499 1 Li s 73 -3.566685 5 Li s - 131 -2.880729 7 Li s 53 -2.829210 4 H s - 33 -2.596815 2 H s 94 -2.484526 6 Li s - 112 2.357501 6 Li dxx 117 2.348278 6 Li dzz - 102 2.233846 6 Li s 115 2.030196 6 Li dyy + 53 1.357690 4 H s 73 1.357875 5 Li s + 95 0.869764 6 Li px 9 0.852980 1 Li pz + 66 -0.818535 5 Li px 131 -0.808677 7 Li s + 67 0.697165 5 Li py 65 -0.686003 5 Li s + 99 -0.669745 6 Li px 83 0.645589 5 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.994933D-01 - MO Center= 8.0D-02, -2.2D-01, -3.4D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.992786D-01 + MO Center= 1.2D-01, 1.1D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.666350 1 Li s 98 -1.912846 6 Li s - 33 1.774298 2 H s 53 1.757162 4 H s - 94 -1.670802 6 Li s 73 -1.628318 5 Li s - 131 -1.559940 7 Li s 102 -1.228499 6 Li s - 96 0.957917 6 Li py 66 -0.750710 5 Li px + 14 4.144602 1 Li s 94 -2.268543 6 Li s + 73 -2.020563 5 Li s 131 -1.952022 7 Li s + 98 -1.754124 6 Li s 115 1.224626 6 Li dyy + 117 1.101178 6 Li dzz 112 1.095246 6 Li dxx + 96 0.810556 6 Li py 7 -0.659131 1 Li px - Vector 89 Occ=0.000000D+00 E= 4.062373D-01 - MO Center= -1.1D-01, -1.1D+00, -6.6D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.054229D-01 + MO Center= -4.0D-02, -1.2D+00, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.074443 1 Li s 102 -4.110981 6 Li s - 6 -1.514088 1 Li s 98 1.386222 6 Li s - 10 -1.357067 1 Li s 33 -1.247336 2 H s - 53 -1.210397 4 H s 95 -1.020134 6 Li px - 73 -1.014445 5 Li s 9 -1.003135 1 Li pz + 14 3.634538 1 Li s 102 -3.127733 6 Li s + 53 -1.570659 4 H s 33 -1.516366 2 H s + 98 1.508316 6 Li s 6 -1.212229 1 Li s + 96 1.000982 6 Li py 95 -0.956310 6 Li px + 9 -0.944171 1 Li pz 10 -0.944991 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.215867D-01 - MO Center= -7.2D-01, -9.9D-01, -8.7D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.233186D-01 + MO Center= -7.1D-01, -9.9D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.391437 1 Li pz 53 -2.241822 4 H s - 33 2.223470 2 H s 7 -2.034583 1 Li px - 83 1.714909 5 Li dxx 146 -1.701948 7 Li dzz - 126 1.681396 7 Li pz 66 -1.639521 5 Li px - 13 -1.548928 1 Li pz 95 1.474021 6 Li px + 9 -2.308798 1 Li pz 7 2.210119 1 Li px + 53 2.117317 4 H s 33 -2.073663 2 H s + 126 -1.854693 7 Li pz 66 1.831274 5 Li px + 146 1.745924 7 Li dzz 83 -1.730586 5 Li dxx + 95 -1.554150 6 Li px 97 1.548932 6 Li pz - Vector 91 Occ=0.000000D+00 E= 4.304839D-01 - MO Center= -9.6D-03, -1.4D+00, 5.1D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.306896D-01 + MO Center= 2.9D-02, -1.5D+00, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -4.093774 1 Li dxz 14 3.797620 1 Li s - 7 -2.961923 1 Li px 97 -2.973506 6 Li pz - 95 -2.848887 6 Li px 6 -2.729050 1 Li s - 114 2.605244 6 Li dxz 9 -2.543185 1 Li pz - 117 2.197790 6 Li dzz 112 2.148991 6 Li dxx + 26 4.182476 1 Li dxz 95 3.017661 6 Li px + 97 3.010521 6 Li pz 14 -2.961908 1 Li s + 7 2.891617 1 Li px 9 2.804852 1 Li pz + 114 -2.689787 6 Li dxz 112 -2.367547 6 Li dxx + 117 -2.343361 6 Li dzz 6 2.047167 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.462062D-01 - MO Center= -7.7D-01, -1.8D+00, -7.8D-01, r^2= 6.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.445649D-01 + MO Center= -8.7D-01, -1.6D+00, -8.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.360676 1 Li s 73 -2.371366 5 Li s - 131 -2.263384 7 Li s 52 -2.072579 4 H s - 32 -1.800014 2 H s 8 -1.752239 1 Li py - 7 1.605396 1 Li px 26 1.592548 1 Li dxz - 102 -1.547858 6 Li s 9 1.248724 1 Li pz + 14 5.161619 1 Li s 73 -1.985330 5 Li s + 8 -1.972121 1 Li py 131 -1.970709 7 Li s + 32 -1.799828 2 H s 52 -1.790209 4 H s + 26 1.580254 1 Li dxz 12 1.177599 1 Li py + 4 1.159131 1 Li py 7 1.106440 1 Li px - Vector 93 Occ=0.000000D+00 E= 4.602574D-01 - MO Center= -2.2D-01, -1.2D+00, -3.1D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.633725D-01 + MO Center= -5.0D-01, -1.2D+00, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 6.834715 4 H s 7 -4.110373 1 Li px - 9 3.422288 1 Li pz 97 2.838268 6 Li pz - 32 -2.278756 2 H s 146 -2.024126 7 Li dzz - 69 -1.951626 5 Li s 123 1.958198 7 Li s - 11 1.929899 1 Li px 117 -1.868561 6 Li dzz + 52 5.442689 4 H s 32 4.955035 2 H s + 53 3.766402 4 H s 33 3.532530 2 H s + 98 -3.050239 6 Li s 124 -2.644025 7 Li px + 68 -2.522961 5 Li pz 102 2.242312 6 Li s + 141 -2.243291 7 Li dxx 26 -2.206666 1 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.614611D-01 - MO Center= -5.2D-01, -1.2D+00, -2.4D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.659543D-01 + MO Center= 5.1D-02, 7.1D-01, 7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.024811 2 H s 9 -2.872502 1 Li pz - 33 2.281486 2 H s 53 2.271898 4 H s - 68 -2.277362 5 Li pz 98 -2.249666 6 Li s - 95 2.163936 6 Li px 88 -2.126234 5 Li dzz - 102 2.024019 6 Li s 52 1.971724 4 H s + 32 4.246161 2 H s 52 -3.650870 4 H s + 9 -3.360683 1 Li pz 7 3.190110 1 Li px + 127 -2.477902 7 Li s 69 2.433226 5 Li s + 95 1.955732 6 Li px 13 1.908311 1 Li pz + 97 -1.850361 6 Li pz 11 -1.837920 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.664244D-01 - MO Center= 4.7D-01, 3.3D+00, 4.8D-01, r^2= 5.7D+00 + Vector 95 Occ=0.000000D+00 E= 4.678258D-01 + MO Center= 1.4D-01, 1.5D+00, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.373893 1 Li pz 32 -1.377296 2 H s - 7 -1.196349 1 Li px 52 0.948028 4 H s - 127 -0.888340 7 Li s 69 0.832568 5 Li s - 131 0.738975 7 Li s 73 -0.675731 5 Li s - 95 -0.584182 6 Li px 66 -0.565285 5 Li px + 32 3.569259 2 H s 9 -3.337504 1 Li pz + 52 -3.309587 4 H s 7 3.213520 1 Li px + 95 1.739594 6 Li px 97 -1.736736 6 Li pz + 66 1.279066 5 Li px 126 -1.263277 7 Li pz + 13 1.205215 1 Li pz 11 -1.159303 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.786229D-01 - MO Center= -4.3D-01, -3.5D-01, -4.5D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.807426D-01 + MO Center= -4.1D-01, -2.2D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.759946 1 Li dxx 29 3.777905 1 Li dzz - 6 -2.543719 1 Li s 10 -2.394304 1 Li s - 27 2.173096 1 Li dyy 98 1.891197 6 Li s - 7 1.847787 1 Li px 9 1.819022 1 Li pz - 95 1.825000 6 Li px 97 1.752685 6 Li pz + 24 3.747981 1 Li dxx 29 3.734813 1 Li dzz + 6 -2.505326 1 Li s 14 1.969018 1 Li s + 7 1.931368 1 Li px 27 1.938254 1 Li dyy + 9 1.790216 1 Li pz 10 -1.748050 1 Li s + 52 -1.507479 4 H s 114 -1.491496 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.976698D-01 - MO Center= 4.7D-03, -1.2D+00, -1.3D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.021671D-01 + MO Center= -8.9D-02, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.657912 4 H s 32 -3.199337 2 H s - 68 -2.302989 5 Li pz 88 -2.142629 5 Li dzz - 124 2.080740 7 Li px 141 1.962215 7 Li dxx - 73 1.814687 5 Li s 131 -1.772984 7 Li s - 65 1.637557 5 Li s 123 -1.552649 7 Li s + 52 -3.799245 4 H s 32 3.712505 2 H s + 131 2.434759 7 Li s 73 -2.395635 5 Li s + 68 2.343737 5 Li pz 124 -2.221104 7 Li px + 88 2.137243 5 Li dzz 141 -2.038726 7 Li dxx + 65 -1.510623 5 Li s 123 1.464025 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.126232D-01 - MO Center= 2.6D-01, 1.7D+00, 2.6D-01, r^2= 1.2D+01 + Vector 98 Occ=0.000000D+00 E= 5.113272D-01 + MO Center= 1.8D-01, 1.6D+00, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.845312 6 Li s 102 -3.399394 6 Li s - 33 -2.788647 2 H s 53 -2.797162 4 H s - 29 -2.357743 1 Li dzz 24 -2.328509 1 Li dxx - 32 1.820197 2 H s 52 1.777563 4 H s - 73 1.478667 5 Li s 8 -1.469158 1 Li py + 98 3.244561 6 Li s 33 -2.663449 2 H s + 53 -2.650148 4 H s 102 -2.481987 6 Li s + 24 -2.420562 1 Li dxx 29 -2.428825 1 Li dzz + 52 1.967334 4 H s 32 1.859632 2 H s + 73 1.501163 5 Li s 6 1.490950 1 Li s + + Vector 99 Occ=0.000000D+00 E= 5.254016D-01 + MO Center= 3.5D-01, 2.6D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.237024 6 Li s 14 -6.405005 1 Li s + 42 -3.339446 3 H s 149 3.135019 8 H s + 43 2.853663 3 H s 150 -2.800588 8 H s + 123 1.297960 7 Li s 65 1.273774 5 Li s + 95 -1.278033 6 Li px 97 -1.247088 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.404281D-01 + MO Center= 1.3D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.690525 6 Li s 95 3.025990 6 Li px + 97 2.966646 6 Li pz 26 2.426649 1 Li dxz + 14 -2.366595 1 Li s 112 -2.338043 6 Li dxx + 117 -2.305168 6 Li dzz 149 2.144142 8 H s + 123 -1.948448 7 Li s 65 -1.928016 5 Li s + + Vector 101 Occ=0.000000D+00 E= 5.720439D-01 + MO Center= -4.1D-01, -1.4D+00, -3.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.284370 2 H s 52 -3.159399 4 H s + 9 2.388139 1 Li pz 7 -2.257139 1 Li px + 33 -2.174251 2 H s 73 2.011672 5 Li s + 127 1.953918 7 Li s 65 1.873365 5 Li s + 53 1.863604 4 H s 123 -1.865218 7 Li s + + Vector 102 Occ=0.000000D+00 E= 5.822122D-01 + MO Center= 3.2D-02, -1.5D+00, -9.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.030708 6 Li s 52 -3.235204 4 H s + 53 3.123481 4 H s 6 3.079320 1 Li s + 98 -3.091730 6 Li s 33 2.978419 2 H s + 32 -2.874920 2 H s 102 2.681107 6 Li s + 24 -2.435649 1 Li dxx 131 -2.445870 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.112402D-01 + MO Center= 1.9D-01, -1.2D+00, 8.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.145468 4 H s 32 3.005016 2 H s + 131 -1.868729 7 Li s 73 1.842572 5 Li s + 127 1.315755 7 Li s 65 1.306856 5 Li s + 69 -1.292574 5 Li s 123 -1.243438 7 Li s + 97 -0.970586 6 Li pz 95 0.896516 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.321735D-01 + MO Center= 6.7D-02, -1.3D+00, 1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.944890 6 Li s 32 -2.524404 2 H s + 52 -2.353109 4 H s 14 1.974790 1 Li s + 98 -1.302287 6 Li s 123 1.261522 7 Li s + 95 -1.216562 6 Li px 65 1.206467 5 Li s + 97 -1.137012 6 Li pz 124 1.053310 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.773252D-01 + MO Center= -2.7D-01, -1.5D+00, -2.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.299396 4 H s 32 3.263728 2 H s + 9 -2.341922 1 Li pz 7 2.272761 1 Li px + 29 -1.502805 1 Li dzz 24 1.466033 1 Li dxx + 97 -1.066272 6 Li pz 95 1.005010 6 Li px + 39 -0.887033 2 H pz 57 0.869859 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.138296D-01 + MO Center= 4.1D-01, 2.3D+00, 3.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.601765 6 Li s 6 1.196654 1 Li s + 98 -1.193690 6 Li s 52 -1.071559 4 H s + 32 -1.041028 2 H s 53 1.045314 4 H s + 33 1.033720 2 H s 7 0.673398 1 Li px + 148 -0.646422 8 H s 14 -0.639620 1 Li s + + Vector 107 Occ=0.000000D+00 E= 8.162919D-01 + MO Center= 1.7D-01, -1.2D+00, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.115820 7 Li s 65 1.067595 5 Li s + 112 0.741218 6 Li dxx 59 0.728051 4 H pz + 37 -0.721690 2 H px 69 0.713960 5 Li s + 117 -0.714730 6 Li dzz 127 -0.675969 7 Li s + 83 -0.562803 5 Li dxx 146 0.562393 7 Li dzz + + Vector 108 Occ=0.000000D+00 E= 8.267669D-01 + MO Center= 1.1D-01, 7.2D-01, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.915948 2 H s 52 1.874265 4 H s + 6 -1.501695 1 Li s 33 -1.486136 2 H s + 53 -1.438306 4 H s 98 1.067077 6 Li s + 102 -0.943586 6 Li s 14 0.799131 1 Li s + 27 0.756245 1 Li dyy 123 -0.731858 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.406815D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.843066 3 H px 49 -0.843756 3 H pz + 154 -0.836339 8 H px 156 0.836836 8 H pz + 131 -0.381785 7 Li s 73 0.364629 5 Li s + 69 -0.261328 5 Li s 127 0.247170 7 Li s + 33 0.101797 2 H s 112 -0.093511 6 Li dxx + + Vector 110 Occ=0.000000D+00 E= 8.485464D-01 + MO Center= 5.1D-01, 3.3D+00, 5.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.913664 6 Li s 155 1.136046 8 H py + 48 -1.129646 3 H py 14 0.974853 1 Li s + 102 -0.979145 6 Li s 10 -0.964770 1 Li s + 32 0.926721 2 H s 52 0.915008 4 H s + 33 -0.852962 2 H s 53 -0.851360 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.890585D-01 + MO Center= -1.6D-02, -1.2D+00, -1.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.726887 6 Li s 123 -1.403413 7 Li s + 65 -1.354649 5 Li s 53 1.181792 4 H s + 33 1.149081 2 H s 115 -1.070624 6 Li dyy + 69 -0.798796 5 Li s 127 -0.783774 7 Li s + 59 -0.671689 4 H pz 37 -0.667007 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.119167D+00 + MO Center= -6.2D-01, -5.9D-01, -7.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.146757 5 Li dxy 139 -1.105158 7 Li dyz + 79 0.716547 5 Li dxz 137 -0.692306 7 Li dxz + 84 -0.530453 5 Li dxy 145 0.508780 7 Li dyz + 13 -0.444073 1 Li pz 85 -0.433719 5 Li dxz + 11 0.429948 1 Li px 143 0.424916 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.126536D+00 + MO Center= -7.5D-01, -6.4D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.019657 1 Li s 6 -2.703620 1 Li s + 139 -1.337700 7 Li dyz 78 -1.325391 5 Li dxy + 73 -1.197988 5 Li s 131 -1.199963 7 Li s + 27 0.862871 1 Li dyy 145 0.773930 7 Li dyz + 84 0.768050 5 Li dxy 33 0.552814 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.129355D+00 + MO Center= -6.1D-01, -6.3D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.854983 5 Li dxz 137 -0.844485 7 Li dxz + 77 0.592307 5 Li dxx 140 -0.542270 7 Li dzz + 85 -0.461475 5 Li dxz 143 0.462612 7 Li dxz + 136 0.422482 7 Li dxy 81 -0.407182 5 Li dyz + 80 -0.348011 5 Li dyy 138 0.337161 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.140891D+00 + MO Center= -5.3D-01, -7.2D-01, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.926308 6 Li s 94 0.882993 6 Li s + 102 -0.771121 6 Li s 14 0.695713 1 Li s + 10 -0.681093 1 Li s 137 0.665833 7 Li dxz + 79 0.629775 5 Li dxz 77 0.594486 5 Li dxx + 140 0.596743 7 Li dzz 6 -0.576494 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.147770D+00 + MO Center= -3.0D-01, -9.4D-01, -2.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.745308 1 Li s 10 2.621592 1 Li s + 14 -2.348292 1 Li s 123 -2.316215 7 Li s + 65 -2.301130 5 Li s 27 -1.687696 1 Li dyy + 98 -1.492170 6 Li s 24 -1.213904 1 Li dxx + 29 -1.202979 1 Li dzz 73 0.929885 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.150678D+00 + MO Center= 8.1D-01, -1.4D+00, 7.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.204515 6 Li s 6 -2.377265 1 Li s + 102 -2.101221 6 Li s 53 -1.876740 4 H s + 33 -1.782990 2 H s 98 1.499210 6 Li s + 52 -1.264286 4 H s 65 1.243068 5 Li s + 123 1.229031 7 Li s 32 -1.204237 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.156727D+00 + MO Center= 4.0D-01, -1.1D+00, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.018294 6 Li s 115 -1.401764 6 Li dyy + 14 -1.277874 1 Li s 65 1.093030 5 Li s + 98 1.044317 6 Li s 112 -0.946433 6 Li dxx + 117 -0.905582 6 Li dzz 111 -0.896680 6 Li dzz + 123 0.870267 7 Li s 106 -0.846852 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.163092D+00 + MO Center= -1.8D-01, -9.0D-01, -6.4D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.352667 7 Li s 33 2.175197 2 H s + 65 2.152787 5 Li s 53 -2.072498 4 H s + 32 1.442496 2 H s 52 -1.448478 4 H s + 146 0.934297 7 Li dzz 73 -0.921163 5 Li s + 136 -0.895097 7 Li dxy 83 -0.861598 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.172806D+00 + MO Center= 3.1D-01, -1.1D+00, 1.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.257345 7 Li s 53 2.088821 4 H s + 14 1.642367 1 Li s 108 -1.385279 6 Li dxz + 6 -1.200907 1 Li s 98 -1.184864 6 Li s + 114 1.164104 6 Li dxz 52 0.976896 4 H s + 144 0.770175 7 Li dyy 7 -0.765156 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.173367D+00 + MO Center= -4.8D-01, -8.5D-01, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.225913 5 Li s 33 -1.888194 2 H s + 32 -1.097375 2 H s 86 -1.035294 5 Li dyy + 14 -0.863791 1 Li s 9 0.824888 1 Li pz + 108 0.732818 6 Li dxz 144 0.731424 7 Li dyy + 82 -0.662440 5 Li dzz 135 0.663730 7 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.177114D+00 + MO Center= 9.3D-01, -1.4D+00, 9.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.399718 2 H s 53 -1.357633 4 H s + 107 1.352166 6 Li dxy 110 -1.339102 6 Li dyz + 73 -1.281580 5 Li s 131 1.284880 7 Li s + 32 1.230622 2 H s 52 -1.197886 4 H s + 127 -1.020442 7 Li s 69 0.994716 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.188333D+00 + MO Center= -6.6D-01, -6.6D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.159135 5 Li s 123 -2.127622 7 Li s + 131 1.710781 7 Li s 73 -1.698731 5 Li s + 69 1.109795 5 Li s 127 -1.094889 7 Li s + 52 -0.940156 4 H s 32 0.928521 2 H s + 9 0.727311 1 Li pz 81 0.724572 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.195021D+00 + MO Center= -4.9D-01, -7.6D-01, -5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.811060 6 Li s 10 1.539620 1 Li s + 33 -1.518025 2 H s 53 -1.518010 4 H s + 14 -1.256984 1 Li s 131 0.892221 7 Li s + 73 0.858415 5 Li s 81 0.808834 5 Li dyz + 136 0.808445 7 Li dxy 95 -0.738348 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.219716D+00 + MO Center= -7.4D-01, -1.5D+00, -7.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.509711 6 Li s 6 -2.606525 1 Li s + 123 -2.044898 7 Li s 65 -2.000132 5 Li s + 115 -1.904240 6 Li dyy 117 -1.775316 6 Li dzz + 112 -1.763353 6 Li dxx 10 -1.739970 1 Li s + 26 -1.451171 1 Li dxz 27 1.290055 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.240365D+00 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.409571 1 Li dxy 22 1.369451 1 Li dyz + 32 -0.939596 2 H s 52 -0.929773 4 H s + 25 -0.857768 1 Li dxy 65 0.836557 5 Li s + 28 -0.830014 1 Li dyz 123 0.807939 7 Li s + 94 0.754729 6 Li s 10 -0.671406 1 Li s + + Vector 127 Occ=0.000000D+00 E= 1.272955D+00 + MO Center= -9.8D-01, -1.5D+00, -9.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.116432 7 Li s 65 2.016128 5 Li s + 131 1.217439 7 Li s 22 -1.197951 1 Li dyz + 28 1.184799 1 Li dyz 73 -1.185230 5 Li s + 19 1.158302 1 Li dxy 25 -1.159224 1 Li dxy + 9 1.142512 1 Li pz 7 -1.130973 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.303844D+00 + MO Center= -8.1D-01, -1.4D+00, -8.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.493798 5 Li s 94 -3.497011 6 Li s + 123 3.475719 7 Li s 14 3.061591 1 Li s + 26 1.427701 1 Li dxz 20 -1.322937 1 Li dxz + 73 -1.314653 5 Li s 131 -1.294738 7 Li s + 115 1.188789 6 Li dyy 112 1.139472 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.305953D+00 + MO Center= -8.8D-01, -1.4D+00, -8.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.146003 5 Li s 123 -2.147821 7 Li s + 131 1.371904 7 Li s 73 -1.364922 5 Li s + 22 -0.816835 1 Li dyz 19 0.809411 1 Li dxy + 18 0.788444 1 Li dxx 23 -0.790366 1 Li dzz + 28 0.757872 1 Li dyz 25 -0.747304 1 Li dxy + + Vector 130 Occ=0.000000D+00 E= 1.332141D+00 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.386632 3 H s 148 -6.383346 8 H s + 47 2.821473 3 H px 49 2.822050 3 H pz + 154 2.822287 8 H px 156 2.822884 8 H pz + 102 -2.011805 6 Li s 14 1.509864 1 Li s + 149 -1.086689 8 H s 42 1.077364 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.401958D+00 + MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.529234 5 Li s 123 3.489762 7 Li s + 83 -1.415126 5 Li dxx 146 -1.405249 7 Li dzz + 86 -1.333504 5 Li dyy 144 -1.320393 7 Li dyy + 26 -1.170068 1 Li dxz 98 -1.128534 6 Li s + 88 -1.088646 5 Li dzz 141 -1.076614 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.448300D+00 + MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.442193 5 Li s 123 -9.382058 7 Li s + 83 -3.424326 5 Li dxx 146 3.409353 7 Li dzz + 86 -3.218907 5 Li dyy 88 -3.226171 5 Li dzz + 141 3.201678 7 Li dxx 144 3.199030 7 Li dyy + 82 -1.931820 5 Li dzz 135 1.922765 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.486329D+00 + MO Center= -4.2D-01, -9.8D-01, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.727008 5 Li s 123 11.715262 7 Li s + 6 10.133275 1 Li s 94 9.177160 6 Li s + 88 -4.202230 5 Li dzz 141 -4.190677 7 Li dxx + 86 -3.919968 5 Li dyy 83 -3.896124 5 Li dxx + 144 -3.913027 7 Li dyy 146 -3.893599 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.513359D+00 + MO Center= -4.2D-01, -7.9D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.443222 7 Li s 65 12.352491 5 Li s + 141 4.313225 7 Li dxx 88 -4.285346 5 Li dzz + 146 4.105524 7 Li dzz 83 -4.068342 5 Li dxx + 144 3.983863 7 Li dyy 86 -3.956051 5 Li dyy + 140 2.199035 7 Li dzz 77 -2.186788 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.536004D+00 + MO Center= 5.2D-01, -1.3D+00, 4.8D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.012444 6 Li s 65 -7.948082 5 Li s + 123 -7.841316 7 Li s 112 -6.778320 6 Li dxx + 117 -6.782854 6 Li dzz 115 -6.135457 6 Li dyy + 109 -3.566395 6 Li dyy 90 -3.340757 6 Li s + 106 -3.004434 6 Li dxx 111 -2.984973 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.609457D+00 + MO Center= -8.0D-01, -1.5D+00, -7.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.986723 1 Li s 24 -7.583585 1 Li dxx + 29 -7.590649 1 Li dzz 27 -6.675623 1 Li dyy + 94 -6.438460 6 Li s 123 -5.197518 7 Li s + 65 -5.156234 5 Li s 21 -3.846858 1 Li dyy + 2 -3.664713 1 Li s 18 -3.349781 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.246994D+00 + MO Center= 6.1D-01, 3.9D+00, 6.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.564646 1 Li s 148 1.465603 8 H s + 41 1.410049 3 H s 102 -1.287010 6 Li s + 147 -1.132866 8 H s 40 -1.114892 3 H s + 42 -1.050179 3 H s 149 -1.049378 8 H s + 131 -0.783504 7 Li s 73 -0.763320 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.363296D+00 + MO Center= 5.9D-01, 3.9D+00, 6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.729578 6 Li s 41 3.691541 3 H s + 148 -3.674817 8 H s 14 -2.390187 1 Li s + 42 -2.024308 3 H s 149 2.011437 8 H s + 150 -1.527810 8 H s 43 1.510137 3 H s + 40 -1.104762 3 H s 147 1.092818 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.382668D+00 + MO Center= 6.7D-02, -1.4D+00, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.442720 2 H s 52 3.396834 4 H s + 31 -2.058617 2 H s 51 -2.021613 4 H s + 33 -1.314861 2 H s 53 -1.268262 4 H s + 30 1.180360 2 H s 50 1.158445 4 H s + 98 1.047381 6 Li s 102 -0.771681 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.411099D+00 + MO Center= 1.3D-01, -1.4D+00, 8.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.670873 4 H s 32 3.579813 2 H s + 51 2.067708 4 H s 31 -2.026736 2 H s + 50 -1.181583 4 H s 30 1.159357 2 H s + 97 -0.901836 6 Li pz 33 -0.859841 2 H s + 95 0.858207 6 Li px 53 0.844722 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.219006D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554233 3 H s 148 0.553324 8 H s + 44 0.522010 3 H px 46 0.522077 3 H pz + 151 -0.520685 8 H px 153 -0.520830 8 H pz + 47 -0.388017 3 H px 49 -0.388088 3 H pz + 154 0.387005 8 H px 156 0.387098 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541140D+00 + MO Center= 6.0D-01, 3.9D+00, 6.2D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.595404 8 H px 153 -0.595032 8 H pz + 44 0.588042 3 H px 46 -0.587810 3 H pz + 131 -0.494789 7 Li s 73 0.487509 5 Li s + 154 -0.287695 8 H px 156 0.287489 8 H pz + 47 -0.284577 3 H px 49 0.284513 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563711D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.988817 6 Li s 45 -0.840220 3 H py + 152 -0.834275 8 H py 33 -0.677289 2 H s + 53 -0.678431 4 H s 94 0.425899 6 Li s + 48 0.416781 3 H py 155 0.414284 8 H py + 102 -0.390750 6 Li s 73 0.274931 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.716306D+00 + MO Center= 1.1D-01, -1.4D+00, 6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.867150 4 H py 35 -0.852456 2 H py + 32 0.838598 2 H s 52 -0.841068 4 H s + 58 -0.564872 4 H py 38 0.555978 2 H py + 97 -0.312836 6 Li pz 95 0.302829 6 Li px + 53 -0.273165 4 H s 68 0.268158 5 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.742468D+00 + MO Center= 7.8D-02, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.872667 2 H py 55 -0.856515 4 H py + 32 0.850105 2 H s 52 0.831831 4 H s + 38 0.586684 2 H py 58 0.575174 4 H py + 94 -0.479731 6 Li s 53 0.435327 4 H s + 33 0.427707 2 H s 124 -0.403457 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.823960D+00 + MO Center= 1.8D-02, -1.3D+00, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.497824 1 Li s 36 -0.857147 2 H pz + 54 -0.822797 4 H px 10 -0.645663 1 Li s + 39 0.647707 2 H pz 32 -0.628308 2 H s + 57 0.621507 4 H px 52 -0.581461 4 H s + 9 0.560421 1 Li pz 7 0.535088 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.832251D+00 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645641 3 H px 46 -0.644700 3 H pz + 151 -0.638214 8 H px 153 0.637333 8 H pz + 47 -0.468086 3 H px 49 0.467393 3 H pz + 154 0.463624 8 H px 156 -0.462995 8 H pz + 131 0.110081 7 Li s 73 -0.104684 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.836347D+00 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.895212 8 H py 45 0.886028 3 H py + 155 0.653490 8 H py 48 -0.647266 3 H py + 98 0.489773 6 Li s 6 -0.422102 1 Li s + 10 -0.253300 1 Li s 14 0.247935 1 Li s + 102 -0.185122 6 Li s 32 0.183132 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.838856D+00 + MO Center= 1.3D-01, -1.4D+00, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.047470 4 H s 32 1.017069 2 H s + 54 -0.926780 4 H px 36 0.884095 2 H pz + 7 0.827616 1 Li px 9 -0.811924 1 Li pz + 57 0.714284 4 H px 39 -0.681708 2 H pz + 11 -0.421405 1 Li px 13 0.417452 1 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.985466D+00 + MO Center= -8.0D-01, -1.4D+00, 9.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.504138 7 Li s 34 -1.188968 2 H px + 94 -1.178635 6 Li s 37 1.079193 2 H px + 65 -0.529737 5 Li s 73 0.424339 5 Li s + 117 0.412669 6 Li dzz 56 0.389589 4 H pz + 144 -0.388851 7 Li dyy 95 0.380060 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.985891D+00 + MO Center= 1.0D+00, -1.4D+00, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.139950 6 Li s 65 -1.488123 5 Li s + 56 1.162490 4 H pz 59 -1.052305 4 H pz + 115 -0.605533 6 Li dyy 112 -0.538994 6 Li dxx + 14 0.513662 1 Li s 109 -0.415781 6 Li dyy + 6 0.403155 1 Li s 86 0.378376 5 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.306305D+00 + MO Center= -2.5D-01, -9.7D-01, -2.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.885958 7 Li s 65 2.851643 5 Li s + 94 2.778977 6 Li s 6 -1.618616 1 Li s + 118 -0.889492 7 Li s 60 -0.877061 5 Li s + 89 -0.865394 6 Li s 144 -0.729985 7 Li dyy + 146 -0.725408 7 Li dzz 83 -0.718714 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.337500D+00 + MO Center= -6.6D-01, -6.2D-01, -6.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.337878 5 Li s 123 -3.323271 7 Li s + 131 -1.216471 7 Li s 73 1.209202 5 Li s + 60 -1.139361 5 Li s 118 1.136931 7 Li s + 61 0.893699 5 Li s 119 -0.892492 7 Li s + 86 -0.863356 5 Li dyy 144 0.860123 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.384472D+00 + MO Center= -3.9D-01, -1.2D+00, -4.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.706546 1 Li s 65 1.732995 5 Li s + 123 1.725487 7 Li s 94 -1.494753 6 Li s + 102 -1.035640 6 Li s 1 -0.993748 1 Li s + 14 0.979790 1 Li s 2 0.809676 1 Li s + 89 0.787037 6 Li s 90 -0.732024 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.419340D+00 + MO Center= -5.0D-02, -1.5D+00, -6.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.407300 1 Li s 94 2.725726 6 Li s + 1 -1.128526 1 Li s 89 -1.078725 6 Li s + 14 0.983613 1 Li s 90 0.909894 6 Li s + 27 -0.891338 1 Li dyy 24 -0.882791 1 Li dxx + 29 -0.881685 1 Li dzz 2 0.874904 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.013512D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.601254 3 H s 148 -1.601419 8 H s + 102 -1.245942 6 Li s 47 0.930562 3 H px + 49 0.930748 3 H pz 154 0.930690 8 H px + 156 0.930868 8 H pz 14 0.838317 1 Li s + 44 -0.819028 3 H px 46 -0.819187 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782156D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782533D+00 + MO Center= 1.5D+00, -5.8D-01, -2.9D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586863 5 Li s 61 0.437555 5 Li s + 60 0.586880 5 Li s 61 0.437466 5 Li s + 65 0.074657 5 Li s 73 -0.049658 5 Li s + 88 -0.034488 5 Li dzz 83 -0.033440 5 Li dxx + 131 0.033435 7 Li s 86 -0.031951 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781893D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782241D+00 + MO Center= -2.9D+00, -6.0D-01, 1.5D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586846 7 Li s 119 0.437592 7 Li s + 118 0.586872 7 Li s 119 0.437479 7 Li s + 123 0.074461 7 Li s 131 -0.049900 7 Li s + 141 -0.034360 7 Li dxx 73 0.033606 5 Li s + 146 -0.033464 7 Li dzz 144 -0.031861 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.773457D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770026D+00 + MO Center= 1.1D+00, -1.5D+00, 1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587245 6 Li s 90 0.435356 6 Li s + 89 0.587232 6 Li s 90 0.435313 6 Li s + 94 0.081510 6 Li s 112 -0.040979 6 Li dxx + 117 -0.041064 6 Li dzz 115 -0.035461 6 Li dyy + 102 -0.030437 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.748866D+00 - MO Center= -9.9D-01, -1.7D+00, -9.9D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750666D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587285 1 Li s 2 0.433541 1 Li s + 1 0.587246 1 Li s 2 0.433468 1 Li s + 6 0.097289 1 Li s 14 -0.059881 1 Li s + 24 -0.047033 1 Li dxx 29 -0.047121 1 Li dzz + 27 -0.040912 1 Li dyy 10 0.037077 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.504255D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.472818D-01 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246814 3 H s 148 0.246452 8 H s - 42 0.190284 3 H s 149 0.188086 8 H s - 40 0.182115 3 H s 147 0.181987 8 H s + 41 0.247101 3 H s 148 0.246750 8 H s + 42 0.188819 3 H s 149 0.189510 8 H s + 40 0.181615 3 H s 147 0.181590 8 H s + 14 -0.062446 1 Li s 98 0.038030 6 Li s + 53 -0.033123 4 H s 102 0.033030 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.891646D-01 - MO Center= 4.2D-04, -1.3D+00, 1.0D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.895092D-01 + MO Center= 5.2D-02, -1.4D+00, 5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300592 2 H s 52 0.287383 4 H s - 94 0.189440 6 Li s 6 0.179056 1 Li s - 31 0.173255 2 H s 51 0.164824 4 H s + 32 0.298757 2 H s 52 0.299301 4 H s + 6 0.179598 1 Li s 94 0.178285 6 Li s + 31 0.168956 2 H s 51 0.168469 4 H s + 30 0.115538 2 H s 50 0.115230 4 H s + 98 0.111349 6 Li s 123 0.107756 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.616765D-01 - MO Center= 9.0D-02, -1.3D+00, 8.5D-04, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.618776D-01 + MO Center= 6.0D-02, -1.4D+00, 5.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.334887 4 H s 32 0.320401 2 H s - 51 -0.192367 4 H s 31 0.185633 2 H s - 65 -0.153851 5 Li s 123 0.151187 7 Li s + 52 -0.333220 4 H s 32 0.331225 2 H s + 31 0.188510 2 H s 51 -0.188737 4 H s + 65 -0.150647 5 Li s 123 0.151210 7 Li s + 30 0.124806 2 H s 50 -0.124998 4 H s + 119 -0.059102 7 Li s 61 0.058733 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.592639D-01 - MO Center= -1.6D+00, -2.1D-01, -4.9D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.597333D-01 + MO Center= -9.9D-01, -2.5D-01, -9.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.472504 7 Li s 123 0.461238 7 Li s - 69 0.382558 5 Li s 65 0.376891 5 Li s - 102 -0.256400 6 Li s 124 -0.197653 7 Li px - 14 0.194670 1 Li s 98 -0.190994 6 Li s - 33 -0.181283 2 H s 68 -0.159010 5 Li pz + 69 0.432634 5 Li s 127 0.432952 7 Li s + 65 0.423360 5 Li s 123 0.422759 7 Li s + 102 -0.268390 6 Li s 14 0.188567 1 Li s + 68 -0.175804 5 Li pz 124 -0.174585 7 Li px + 98 -0.169506 6 Li s 33 -0.167021 2 H s - Vector 9 Occ=0.000000D+00 E=-1.556624D-01 - MO Center= -4.3D-01, -1.4D-01, -1.5D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.562593D-01 + MO Center= -9.0D-01, -2.0D-01, -8.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.563287 5 Li s 131 -0.554720 7 Li s - 65 0.460355 5 Li s 69 0.447312 5 Li s - 123 -0.376992 7 Li s 127 -0.372002 7 Li s - 53 -0.234249 4 H s 68 -0.219944 5 Li pz - 33 0.204085 2 H s 17 0.196761 1 Li pz + 73 0.590278 5 Li s 131 -0.591413 7 Li s + 65 0.422395 5 Li s 123 -0.422773 7 Li s + 127 -0.409293 7 Li s 69 0.407079 5 Li s + 33 0.216696 2 H s 53 -0.217189 4 H s + 17 0.205833 1 Li pz 15 -0.202326 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.461765D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.448859D-01 + MO Center= 1.8D+00, -1.4D+00, 1.7D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.680845 6 Li s 102 0.383775 6 Li s - 94 0.324249 6 Li s 6 -0.181092 1 Li s - 10 -0.156202 1 Li s 33 -0.150916 2 H s + 98 0.737466 6 Li s 102 0.425832 6 Li s + 94 0.285321 6 Li s 14 -0.259828 1 Li s + 10 -0.227213 1 Li s 6 -0.182086 1 Li s + 33 -0.149783 2 H s 53 -0.148387 4 H s + 95 0.142135 6 Li px 97 0.140689 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.283590D-01 - MO Center= -7.1D-01, -2.4D+00, -6.7D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.281974D-01 + MO Center= -6.7D-01, -2.4D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.130978 1 Li s 10 0.699947 1 Li s - 102 -0.419706 6 Li s 131 -0.313103 7 Li s - 73 -0.309145 5 Li s 33 -0.302968 2 H s - 53 -0.299400 4 H s 98 0.206124 6 Li s - 6 0.189523 1 Li s 100 -0.154548 6 Li py + 14 1.118640 1 Li s 10 0.685655 1 Li s + 102 -0.367268 6 Li s 131 -0.330318 7 Li s + 73 -0.327817 5 Li s 33 -0.294499 2 H s + 53 -0.290821 4 H s 98 0.220685 6 Li s + 6 0.181826 1 Li s 100 -0.169091 6 Li py - Vector 12 Occ=0.000000D+00 E=-1.170448D-01 - MO Center= -6.6D-01, -7.1D-01, -5.2D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.181352D-01 + MO Center= -5.5D-01, -6.8D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.255387 1 Li s 130 -0.243047 7 Li pz - 70 -0.227411 5 Li px 100 0.216790 6 Li py - 129 0.162802 7 Li py 99 0.161696 6 Li px - 101 0.157610 6 Li pz 6 0.156510 1 Li s + 10 0.217051 1 Li s 130 -0.217862 7 Li pz + 70 -0.216163 5 Li px 100 0.210831 6 Li py + 14 0.178795 1 Li s 6 0.170227 1 Li s + 129 0.166996 7 Li py 71 0.165463 5 Li py + 99 0.147895 6 Li px 101 0.147145 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.080538D-01 - MO Center= -9.2D-02, -5.9D-01, -8.2D-02, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.082973D-01 + MO Center= -9.1D-02, -6.4D-01, -1.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.531711 5 Li s 131 -1.524372 7 Li s - 33 0.626682 2 H s 53 -0.610559 4 H s - 15 -0.589553 1 Li px 17 0.590897 1 Li pz - 101 -0.359220 6 Li pz 99 0.352025 6 Li px - 128 -0.279279 7 Li px 72 0.257575 5 Li pz + 73 1.318399 5 Li s 131 -1.321957 7 Li s + 33 0.621169 2 H s 53 -0.622329 4 H s + 17 0.518332 1 Li pz 15 -0.511549 1 Li px + 101 -0.350441 6 Li pz 99 0.342132 6 Li px + 128 -0.263887 7 Li px 72 0.258155 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.010162D-01 - MO Center= -2.9D-01, -1.3D+00, -2.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.016428D-01 + MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.439302 7 Li py 71 0.424118 5 Li py - 101 0.292208 6 Li pz 99 -0.279993 6 Li px - 53 0.262032 4 H s 33 -0.252765 2 H s - 70 -0.219555 5 Li px 130 0.219751 7 Li pz + 129 -0.448087 7 Li py 71 0.445003 5 Li py + 101 0.274720 6 Li pz 99 -0.270841 6 Li px + 33 -0.236471 2 H s 53 0.235562 4 H s + 70 -0.200041 5 Li px 130 0.200437 7 Li pz + 73 -0.170415 5 Li s 131 0.166960 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.555096D-02 - MO Center= 6.6D-01, -5.3D-01, 5.6D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.480218D-02 + MO Center= 6.0D-01, -5.6D-01, 5.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.253551 6 Li s 14 -1.634579 1 Li s - 43 -0.844334 3 H s 100 0.788203 6 Li py - 150 0.733325 8 H s 103 -0.357090 6 Li px - 105 -0.357567 6 Li pz 98 -0.330160 6 Li s - 104 0.303423 6 Li py 15 -0.297003 1 Li px + 102 2.433235 6 Li s 14 -1.924646 1 Li s + 43 -0.795372 3 H s 100 0.783743 6 Li py + 150 0.702408 8 H s 103 -0.388500 6 Li px + 105 -0.380641 6 Li pz 104 0.352364 6 Li py + 12 -0.327872 1 Li py 15 -0.317112 1 Li px - Vector 16 Occ=0.000000D+00 E=-8.841092D-02 - MO Center= -1.1D-01, -5.2D-01, -1.9D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.763215D-02 + MO Center= -6.2D-02, -6.8D-01, -7.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.833254 6 Li s 14 -1.415873 1 Li s - 53 -0.741043 4 H s 33 -0.705952 2 H s - 12 -0.518307 1 Li py 72 0.490743 5 Li pz - 128 0.491785 7 Li px 69 0.472624 5 Li s - 127 0.456824 7 Li s 103 -0.423706 6 Li px + 102 1.515153 6 Li s 14 -0.948803 1 Li s + 53 -0.825229 4 H s 33 -0.811765 2 H s + 72 0.510476 5 Li pz 128 0.509599 7 Li px + 69 0.480732 5 Li s 127 0.473768 7 Li s + 12 -0.461937 1 Li py 103 -0.377713 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.512763D-02 - MO Center= 4.5D-01, -1.1D+00, 4.1D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.511037D-02 + MO Center= 4.8D-01, -1.1D+00, 4.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.164578 4 H s 33 1.151614 2 H s - 73 1.016094 5 Li s 131 -1.005396 7 Li s - 99 0.857562 6 Li px 101 -0.846780 6 Li pz - 130 0.472885 7 Li pz 70 -0.446820 5 Li px - 134 0.359945 7 Li pz 74 -0.341197 5 Li px + 73 1.611994 5 Li s 131 -1.518909 7 Li s + 53 -1.231946 4 H s 33 1.225381 2 H s + 99 0.850598 6 Li px 101 -0.849678 6 Li pz + 130 0.479723 7 Li pz 70 -0.468275 5 Li px + 76 0.433066 5 Li pz 134 0.407272 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.410188D-02 - MO Center= 3.3D-01, -6.1D-01, 3.3D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.404637D-02 + MO Center= 2.1D-01, -6.5D-01, 2.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.708794 6 Li s 131 -2.303331 7 Li s - 73 -2.108056 5 Li s 150 1.146428 8 H s - 43 -1.021509 3 H s 127 -0.877292 7 Li s - 10 0.823200 1 Li s 69 -0.825591 5 Li s - 104 0.691784 6 Li py 132 -0.629207 7 Li px + 102 3.932062 6 Li s 131 -2.262535 7 Li s + 73 -2.156483 5 Li s 150 1.106979 8 H s + 43 -0.997774 3 H s 127 -0.788541 7 Li s + 69 -0.778487 5 Li s 104 0.681356 6 Li py + 12 -0.637828 1 Li py 98 0.620447 6 Li s - Vector 19 Occ=0.000000D+00 E=-6.925109D-02 - MO Center= 1.4D+00, 8.0D-01, 1.4D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.790236D-02 + MO Center= 1.2D+00, 7.9D-01, 1.2D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.902048 1 Li s 102 -6.658093 6 Li s - 131 -1.770534 7 Li s 73 -1.524520 5 Li s - 105 0.935689 6 Li pz 103 0.930142 6 Li px - 150 -0.889930 8 H s 10 0.816943 1 Li s - 17 0.774762 1 Li pz 98 0.762298 6 Li s + 14 8.855635 1 Li s 102 -6.253339 6 Li s + 131 -1.897102 7 Li s 73 -1.845601 5 Li s + 10 0.987702 1 Li s 103 0.915340 6 Li px + 105 0.907273 6 Li pz 150 -0.821009 8 H s + 98 0.745984 6 Li s 15 0.701488 1 Li px - Vector 20 Occ=0.000000D+00 E=-6.509398D-02 - MO Center= -5.9D-01, 1.3D+00, -4.9D-01, r^2= 3.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.502258D-02 + MO Center= -6.9D-01, 9.0D-01, -6.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.866893 6 Li s 131 -4.989597 7 Li s - 73 -4.786592 5 Li s 43 -1.591255 3 H s - 98 1.543904 6 Li s 14 1.432135 1 Li s - 150 1.164912 8 H s 103 -1.011452 6 Li px - 132 -0.985240 7 Li px 76 -0.955848 5 Li pz + 102 9.091033 6 Li s 73 -3.446000 5 Li s + 131 -3.442003 7 Li s 14 -2.850491 1 Li s + 43 -1.522338 3 H s 15 -1.261471 1 Li px + 17 -1.234825 1 Li pz 98 1.227525 6 Li s + 150 1.197134 8 H s 103 -1.159752 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.392209D-02 - MO Center= -3.8D-01, -3.1D+00, -3.4D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.427519D-02 + MO Center= -2.0D-01, -2.5D+00, -1.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.993557 1 Li s 131 -1.812753 7 Li s - 73 -1.780180 5 Li s 53 -1.380590 4 H s - 33 -1.345000 2 H s 15 1.019755 1 Li px - 17 1.022529 1 Li pz 10 -0.927348 1 Li s - 98 0.921243 6 Li s 11 0.586668 1 Li px + 14 5.614863 1 Li s 131 -3.243759 7 Li s + 73 -3.189688 5 Li s 53 -1.661525 4 H s + 33 -1.643437 2 H s 98 1.649940 6 Li s + 102 1.480437 6 Li s 10 -1.149798 1 Li s + 15 0.803084 1 Li px 17 0.805575 1 Li pz - Vector 22 Occ=0.000000D+00 E=-5.994853D-02 - MO Center= 4.0D-01, 1.5D-01, 4.1D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-5.926203D-02 + MO Center= 5.3D-01, 1.5D-02, 5.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.030421 5 Li s 131 -2.923925 7 Li s - 103 -1.440350 6 Li px 105 1.381858 6 Li pz - 76 1.249793 5 Li pz 132 -1.234255 7 Li px - 99 -1.048623 6 Li px 101 1.045161 6 Li pz - 17 -0.886370 1 Li pz 15 0.851731 1 Li px + 131 -3.749843 7 Li s 73 3.663927 5 Li s + 103 -1.537323 6 Li px 105 1.528328 6 Li pz + 132 -1.366202 7 Li px 76 1.344058 5 Li pz + 101 1.137549 6 Li pz 99 -1.124367 6 Li px + 128 -0.775586 7 Li px 72 0.762090 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.348008D-02 - MO Center= -1.1D+00, -5.6D-01, -1.0D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.295868D-02 + MO Center= -7.0D-01, -7.1D-01, -8.4D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.808377 1 Li s 131 -1.672657 7 Li s - 73 -1.520255 5 Li s 10 1.047546 1 Li s - 98 1.016143 6 Li s 134 0.924433 7 Li pz - 74 0.915969 5 Li px 17 -0.658294 1 Li pz - 127 -0.589125 7 Li s 15 -0.581663 1 Li px + 14 4.511534 1 Li s 10 1.583426 1 Li s + 131 -1.321187 7 Li s 73 -1.305919 5 Li s + 102 -1.141352 6 Li s 74 0.840597 5 Li px + 134 0.844170 7 Li pz 69 -0.627071 5 Li s + 127 -0.611369 7 Li s 98 0.565278 6 Li s - Vector 24 Occ=0.000000D+00 E=-5.170975D-02 - MO Center= 2.6D+00, -8.3D-01, 2.6D+00, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.160725D-02 + MO Center= 2.1D+00, -9.3D-01, 2.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.008832 6 Li s 14 15.386391 1 Li s - 103 3.341704 6 Li px 105 3.351335 6 Li pz - 10 3.319286 1 Li s 98 -3.163247 6 Li s - 15 2.301260 1 Li px 17 2.202781 1 Li pz - 150 -1.598416 8 H s 43 1.586851 3 H s + 14 14.713389 1 Li s 102 -13.645170 6 Li s + 98 -3.311067 6 Li s 10 3.175772 1 Li s + 103 2.885919 6 Li px 105 2.831423 6 Li pz + 15 2.196886 1 Li px 17 2.169457 1 Li pz + 150 -1.532340 8 H s 43 1.475937 3 H s - Vector 25 Occ=0.000000D+00 E=-5.019325D-02 - MO Center= -1.6D+00, 4.2D-01, -1.6D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-4.984113D-02 + MO Center= -1.7D+00, 4.1D-01, -1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 1.152133 7 Li px 131 1.134297 7 Li s - 76 -1.038849 5 Li pz 128 0.789220 7 Li px - 72 -0.754390 5 Li pz 105 -0.741993 6 Li pz - 127 0.728410 7 Li s 15 -0.716055 1 Li px - 69 -0.667636 5 Li s 73 -0.670290 5 Li s + 132 -1.014950 7 Li px 76 0.977571 5 Li pz + 127 -0.895898 7 Li s 69 0.875248 5 Li s + 131 -0.879298 7 Li s 128 -0.841417 7 Li px + 72 0.825890 5 Li pz 73 0.746303 5 Li s + 105 0.602206 6 Li pz 53 -0.587238 4 H s - Vector 26 Occ=0.000000D+00 E=-4.727905D-02 - MO Center= -2.3D+00, -2.0D+00, -2.0D+00, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.678640D-02 + MO Center= -2.1D+00, -1.8D+00, -2.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.906609 1 Li s 102 -7.621498 6 Li s - 10 3.031864 1 Li s 73 -2.976121 5 Li s - 131 -2.380183 7 Li s 15 2.007655 1 Li px - 16 1.702064 1 Li py 17 1.576903 1 Li pz - 74 1.073257 5 Li px 134 1.050619 7 Li pz + 14 11.448268 1 Li s 102 -6.369612 6 Li s + 10 3.026080 1 Li s 73 -2.650786 5 Li s + 131 -2.603360 7 Li s 15 1.690377 1 Li px + 17 1.616741 1 Li pz 16 1.306528 1 Li py + 134 1.040902 7 Li pz 74 1.029601 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.589129D-02 - MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.510482D-02 + MO Center= -1.0D+00, -2.2D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.621344 7 Li s 73 3.532374 5 Li s - 17 2.859302 1 Li pz 15 -2.556438 1 Li px - 103 1.005707 6 Li px 105 -0.827392 6 Li pz - 14 0.703949 1 Li s 102 -0.632714 6 Li s - 134 0.546986 7 Li pz 74 -0.477714 5 Li px + 17 -1.375756 1 Li pz 15 1.353711 1 Li px + 105 1.015503 6 Li pz 103 -0.999932 6 Li px + 133 0.685254 7 Li py 75 -0.674757 5 Li py + 127 -0.567536 7 Li s 69 0.564485 5 Li s + 72 0.352685 5 Li pz 128 -0.352060 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.277808D-02 - MO Center= 7.7D-01, -1.5D+00, 5.3D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.205061D-02 + MO Center= 6.2D-01, -1.6D+00, 5.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.407968 1 Li pz 15 -2.161246 1 Li px - 103 1.660249 6 Li px 105 -1.542138 6 Li pz - 133 1.097198 7 Li py 75 -1.088084 5 Li py - 76 -0.988514 5 Li pz 132 0.924951 7 Li px - 14 0.778341 1 Li s 102 -0.480497 6 Li s + 17 -2.232170 1 Li pz 15 2.127865 1 Li px + 103 -1.749670 6 Li px 105 1.701711 6 Li pz + 132 -1.201843 7 Li px 76 1.178422 5 Li pz + 133 -0.880378 7 Li py 75 0.868600 5 Li py + 131 -0.824551 7 Li s 73 0.707547 5 Li s - Vector 29 Occ=0.000000D+00 E=-3.907670D-02 - MO Center= 1.8D-01, -1.1D+00, 1.2D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.737807D-02 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.117208 1 Li s 73 -6.972000 5 Li s - 102 -6.575794 6 Li s 131 -6.205487 7 Li s - 16 3.937140 1 Li py 15 1.741963 1 Li px - 104 1.735346 6 Li py 133 -1.423395 7 Li py - 17 1.367902 1 Li pz 75 -1.337142 5 Li py + 14 22.091798 1 Li s 73 -8.799201 5 Li s + 131 -8.765460 7 Li s 102 -4.142831 6 Li s + 16 3.927322 1 Li py 104 1.861897 6 Li py + 15 1.733907 1 Li px 17 1.725545 1 Li pz + 76 -1.591171 5 Li pz 132 -1.540453 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.826010D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.681465D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.169683 1 Li s 73 -9.924240 5 Li s - 131 -9.183340 7 Li s 102 7.375762 6 Li s - 16 3.982830 1 Li py 76 -2.425209 5 Li pz - 132 -2.346189 7 Li px 103 -1.195392 6 Li px - 105 -1.114959 6 Li pz 15 1.021892 1 Li px + 14 12.591240 1 Li s 73 -11.152353 5 Li s + 131 -10.915851 7 Li s 102 9.844347 6 Li s + 16 3.955612 1 Li py 76 -2.664184 5 Li pz + 132 -2.619964 7 Li px 98 1.557119 6 Li s + 103 -1.493908 6 Li px 105 -1.471420 6 Li pz - Vector 31 Occ=0.000000D+00 E=-3.187208D-02 - MO Center= 1.5D-01, -1.3D+00, -8.6D-02, r^2= 8.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.067810D-02 + MO Center= 2.3D-02, -1.3D+00, -6.3D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.150951 1 Li s 131 -17.080547 7 Li s - 73 -15.041155 5 Li s 17 4.791724 1 Li pz - 132 -4.680232 7 Li px 102 -4.592300 6 Li s - 76 -4.531141 5 Li pz 15 3.992471 1 Li px - 104 2.884436 6 Li py 10 2.578133 1 Li s + 14 35.806520 1 Li s 73 -16.323802 5 Li s + 131 -16.293335 7 Li s 76 -4.641618 5 Li pz + 132 -4.588139 7 Li px 15 4.488375 1 Li px + 17 4.422952 1 Li pz 10 3.054585 1 Li s + 102 -2.759008 6 Li s 104 2.543727 6 Li py - Vector 32 Occ=0.000000D+00 E=-3.118856D-02 - MO Center= -2.2D-01, -2.5D+00, -2.5D-01, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.816354D-02 + MO Center= -7.2D-01, -2.4D+00, -6.6D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.167321 5 Li s 131 -44.324369 7 Li s - 17 17.945080 1 Li pz 15 -17.791424 1 Li px - 134 6.071651 7 Li pz 74 -5.836911 5 Li px - 75 -5.417476 5 Li py 76 5.366134 5 Li pz - 133 5.340771 7 Li py 132 -5.187023 7 Li px + 131 -53.498372 7 Li s 73 52.829176 5 Li s + 17 22.027182 1 Li pz 15 -21.720479 1 Li px + 134 8.137118 7 Li pz 74 -7.890673 5 Li px + 76 5.758429 5 Li pz 132 -5.745829 7 Li px + 75 -5.626376 5 Li py 133 5.619302 7 Li py - Vector 33 Occ=0.000000D+00 E=-2.730190D-02 - MO Center= -1.3D+00, -1.2D+00, -3.8D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.662134D-02 + MO Center= -1.3D+00, -1.5D+00, -1.2D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.345387 1 Li s 131 -22.195710 7 Li s - 73 -20.517202 5 Li s 102 -14.822737 6 Li s - 134 5.692705 7 Li pz 16 5.237709 1 Li py - 74 4.497304 5 Li px 17 3.155011 1 Li pz - 103 3.091355 6 Li px 76 -2.774791 5 Li pz + 14 53.944833 1 Li s 73 -22.413840 5 Li s + 131 -22.339500 7 Li s 102 -8.466988 6 Li s + 134 5.210440 7 Li pz 74 5.082786 5 Li px + 16 4.023869 1 Li py 76 -2.810062 5 Li pz + 132 -2.728952 7 Li px 15 2.311473 1 Li px - Vector 34 Occ=0.000000D+00 E=-2.700171D-02 - MO Center= 5.1D-01, -5.2D-01, -5.9D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.550776D-02 + MO Center= 7.4D-01, -8.3D-01, 4.4D-01, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.197428 5 Li s 14 8.774707 1 Li s - 15 5.348075 1 Li px 17 -4.739690 1 Li pz - 74 4.517640 5 Li px 105 4.470277 6 Li pz - 103 -3.728886 6 Li px 134 -2.942670 7 Li pz - 131 2.631892 7 Li s 102 -2.084705 6 Li s + 73 8.299458 5 Li s 131 -7.108207 7 Li s + 17 5.408324 1 Li pz 15 -5.330992 1 Li px + 74 -4.196429 5 Li px 105 -3.984644 6 Li pz + 103 3.959965 6 Li px 134 3.877767 7 Li pz + 53 1.305453 4 H s 33 -1.288015 2 H s - Vector 35 Occ=0.000000D+00 E=-2.501478D-02 - MO Center= 4.1D-01, -5.0D-01, 2.0D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-2.474385D-02 + MO Center= -1.9D-01, 2.8D-01, -2.0D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.669760 6 Li s 14 -27.700838 1 Li s - 73 -8.037154 5 Li s 105 -7.444668 6 Li pz - 103 -7.249190 6 Li px 17 -6.687143 1 Li pz - 15 -6.175639 1 Li px 131 -5.797612 7 Li s - 10 -3.590887 1 Li s 76 -1.998086 5 Li pz + 102 18.879335 6 Li s 73 -8.247216 5 Li s + 131 -7.046505 7 Li s 10 -5.874868 1 Li s + 105 -3.470272 6 Li pz 14 -3.238434 1 Li s + 103 -3.108530 6 Li px 69 3.022552 5 Li s + 127 3.022901 7 Li s 17 -2.959908 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.334561D-02 - MO Center= 2.0D-01, -6.8D-01, -6.7D-01, r^2= 6.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.298582D-02 + MO Center= -1.8D+00, -1.1D-01, -1.5D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.410952 6 Li s 131 -16.711851 7 Li s - 14 -10.502821 1 Li s 103 -6.048229 6 Li px - 10 5.908143 1 Li s 15 -4.744275 1 Li px - 132 -3.779225 7 Li px 105 -3.604932 6 Li pz - 69 -2.628956 5 Li s 127 -2.429082 7 Li s + 131 -15.620285 7 Li s 73 14.521327 5 Li s + 102 6.824747 6 Li s 14 -5.760888 1 Li s + 132 -5.068520 7 Li px 76 4.710952 5 Li pz + 103 -4.511841 6 Li px 33 -2.743367 2 H s + 53 2.656935 4 H s 15 -2.406994 1 Li px - Vector 37 Occ=0.000000D+00 E=-2.304782D-02 - MO Center= -2.0D+00, -7.6D-02, -6.1D-01, r^2= 7.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.263158D-02 + MO Center= 7.9D-01, -1.3D+00, 7.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.666564 5 Li s 131 -14.133293 7 Li s - 102 -10.165163 6 Li s 76 5.462213 5 Li pz - 17 4.616035 1 Li pz 105 4.345682 6 Li pz - 132 -4.286440 7 Li px 10 -3.087876 1 Li s - 53 2.671753 4 H s 14 2.639395 1 Li s + 102 46.364123 6 Li s 14 -38.320390 1 Li s + 105 -8.596895 6 Li pz 103 -7.863272 6 Li px + 17 -7.090200 1 Li pz 15 -6.524187 1 Li px + 73 -6.476116 5 Li s 10 3.900622 1 Li s + 150 -1.896057 8 H s 43 1.820574 3 H s - Vector 38 Occ=0.000000D+00 E=-2.111702D-02 - MO Center= 1.9D-01, -6.6D-01, 1.6D-01, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-1.924327D-02 + MO Center= 7.2D-02, -1.0D+00, 5.0D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.797219 1 Li s 102 -15.350500 6 Li s - 98 -8.137220 6 Li s 131 -7.243293 7 Li s - 73 -6.156544 5 Li s 10 4.903761 1 Li s - 16 3.455873 1 Li py 17 3.368128 1 Li pz - 53 3.237765 4 H s 15 3.151249 1 Li px + 14 36.336644 1 Li s 131 -12.480105 7 Li s + 73 -11.813508 5 Li s 102 -10.783032 6 Li s + 98 -8.150181 6 Li s 16 4.188269 1 Li py + 17 3.826661 1 Li pz 53 3.808497 4 H s + 33 3.746319 2 H s 15 3.702241 1 Li px - Vector 39 Occ=0.000000D+00 E=-1.576206D-02 - MO Center= -4.3D-01, 5.5D-01, -3.7D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.449709D-02 + MO Center= -1.4D+00, -1.4D-01, -1.3D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.429441 5 Li s 131 -21.792572 7 Li s - 15 -10.739661 1 Li px 17 10.642993 1 Li pz - 127 5.755602 7 Li s 69 -5.679730 5 Li s - 11 4.396722 1 Li px 74 -4.179402 5 Li px - 13 -4.064056 1 Li pz 134 4.047998 7 Li pz + 102 18.830373 6 Li s 73 -14.268829 5 Li s + 10 -7.608265 1 Li s 131 -7.160799 7 Li s + 98 4.625828 6 Li s 11 -3.443801 1 Li px + 76 -3.258749 5 Li pz 103 -3.222888 6 Li px + 105 -3.178253 6 Li pz 14 3.057690 1 Li s - Vector 40 Occ=0.000000D+00 E=-1.521892D-02 - MO Center= -2.1D+00, -5.7D-01, -2.1D+00, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.423132D-02 + MO Center= -2.1D-01, 6.6D-01, -2.8D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.518357 1 Li s 131 -17.811397 7 Li s - 73 -15.347284 5 Li s 102 10.134774 6 Li s - 10 -6.657411 1 Li s 16 3.821482 1 Li py - 132 -3.692451 7 Li px 76 -3.589934 5 Li pz - 33 2.801480 2 H s 53 2.791511 4 H s + 131 22.987458 7 Li s 73 -19.316746 5 Li s + 17 -9.825155 1 Li pz 15 9.531461 1 Li px + 69 6.387389 5 Li s 127 -6.164616 7 Li s + 13 4.890560 1 Li pz 134 -4.511501 7 Li pz + 74 4.089222 5 Li px 11 -3.968518 1 Li px - Vector 41 Occ=0.000000D+00 E=-1.204859D-02 - MO Center= 6.1D-01, 1.3D+00, 6.0D-01, r^2= 5.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.206491D-02 + MO Center= 2.1D-01, 1.4D+00, 2.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.821620 1 Li s 73 -12.621520 5 Li s - 131 -12.199876 7 Li s 102 -8.150420 6 Li s - 98 -5.771650 6 Li s 16 5.361274 1 Li py - 10 5.044256 1 Li s 74 3.584148 5 Li px - 134 3.542906 7 Li pz 99 2.011922 6 Li px + 14 31.274596 1 Li s 73 -17.738855 5 Li s + 131 -17.628015 7 Li s 16 5.401095 1 Li py + 134 4.251228 7 Li pz 74 4.229843 5 Li px + 102 4.120908 6 Li s 98 -3.821428 6 Li s + 76 -3.111920 5 Li pz 132 -3.043977 7 Li px - Vector 42 Occ=0.000000D+00 E=-8.233087D-05 - MO Center= -2.4D-01, -1.9D+00, -1.8D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E=-3.542486D-04 + MO Center= -2.3D-01, -2.5D+00, -1.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.312914 6 Li s 73 -8.219272 5 Li s - 131 -7.324245 7 Li s 14 6.624671 1 Li s - 98 -2.297957 6 Li s 69 -1.990032 5 Li s - 33 1.966195 2 H s 127 -1.962592 7 Li s - 76 -1.795253 5 Li pz 132 -1.722944 7 Li px + 102 8.304451 6 Li s 73 -4.747846 5 Li s + 131 -4.349648 7 Li s 98 -2.442322 6 Li s + 14 2.258949 1 Li s 69 -2.076592 5 Li s + 127 -2.069840 7 Li s 33 1.993686 2 H s + 53 1.877159 4 H s 10 1.397670 1 Li s - Vector 43 Occ=0.000000D+00 E= 1.600398D-03 - MO Center= 4.2D-01, 3.2D-01, 5.8D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 6.976452D-04 + MO Center= 2.8D-01, 5.4D-01, 3.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.700689 6 Li s 14 17.306446 1 Li s - 127 4.531966 7 Li s 69 4.276097 5 Li s - 103 3.592747 6 Li px 105 3.608817 6 Li pz - 98 3.394962 6 Li s 10 -2.632077 1 Li s - 33 -2.636367 2 H s 53 -2.322532 4 H s + 14 20.491048 1 Li s 102 -15.442017 6 Li s + 131 -4.014404 7 Li s 127 3.883538 7 Li s + 69 3.830174 5 Li s 73 -3.516893 5 Li s + 98 3.509078 6 Li s 103 2.978111 6 Li px + 105 2.942666 6 Li pz 33 -2.427888 2 H s - Vector 44 Occ=0.000000D+00 E= 4.693445D-03 - MO Center= -2.4D-01, -2.5D+00, -2.2D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 5.491758D-03 + MO Center= -2.8D-01, -2.4D+00, -3.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.970884 7 Li s 73 24.808458 5 Li s - 15 -11.854208 1 Li px 17 11.699249 1 Li pz - 33 -3.785447 2 H s 53 3.789681 4 H s - 134 3.258077 7 Li pz 74 -3.225412 5 Li px - 75 -3.142331 5 Li py 133 2.906075 7 Li py + 131 -28.913163 7 Li s 73 28.620893 5 Li s + 17 13.066246 1 Li pz 15 -12.866535 1 Li px + 53 5.300894 4 H s 33 -5.244585 2 H s + 134 4.098279 7 Li pz 74 -4.009366 5 Li px + 75 -3.303668 5 Li py 133 3.257828 7 Li py - Vector 45 Occ=0.000000D+00 E= 6.999071D-03 - MO Center= -6.8D-01, -3.0D-01, -9.4D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 7.686294D-03 + MO Center= -1.2D+00, -2.5D+00, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.830253 1 Li s 102 -9.674947 6 Li s - 131 -5.939276 7 Li s 17 3.559753 1 Li pz - 73 -2.814433 5 Li s 10 -2.194222 1 Li s - 15 1.926770 1 Li px 132 -1.686833 7 Li px - 72 1.606821 5 Li pz 103 1.552215 6 Li px + 15 2.880244 1 Li px 17 -2.660694 1 Li pz + 105 1.792419 6 Li pz 103 -1.614611 6 Li px + 53 1.494115 4 H s 33 -1.438989 2 H s + 11 -1.286844 1 Li px 13 1.248263 1 Li pz + 73 -1.090590 5 Li s 68 -0.855420 5 Li pz - Vector 46 Occ=0.000000D+00 E= 7.569970D-03 - MO Center= -9.7D-01, -2.0D+00, -1.1D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.300842D-03 + MO Center= -8.3D-01, -3.0D-01, -7.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.312025 7 Li s 73 10.573359 5 Li s - 53 3.389072 4 H s 33 -3.249611 2 H s - 15 -3.019503 1 Li px 17 2.804857 1 Li pz - 103 -1.794813 6 Li px 75 -1.784229 5 Li py - 133 1.789775 7 Li py 132 -1.560525 7 Li px + 14 17.515795 1 Li s 102 -11.416629 6 Li s + 17 3.157533 1 Li pz 10 -2.947099 1 Li s + 131 -2.946202 7 Li s 15 2.889642 1 Li px + 73 -2.786193 5 Li s 103 1.930554 6 Li px + 105 1.736636 6 Li pz 128 1.659567 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.602305D-02 - MO Center= -6.0D-01, -4.1D-01, -6.5D-01, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.535852D-02 + MO Center= -6.3D-01, -2.0D-01, -6.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.510946 5 Li s 131 -15.254264 7 Li s - 15 -4.311768 1 Li px 17 4.062122 1 Li pz - 33 -3.990855 2 H s 53 3.790943 4 H s - 76 2.707892 5 Li pz 132 -2.658344 7 Li px - 74 -2.380646 5 Li px 134 2.362771 7 Li pz + 131 -15.466507 7 Li s 73 15.345088 5 Li s + 17 4.292607 1 Li pz 15 -4.259871 1 Li px + 33 -3.596800 2 H s 53 3.579517 4 H s + 76 2.563799 5 Li pz 132 -2.563563 7 Li px + 134 2.525108 7 Li pz 74 -2.474607 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.737309D-02 - MO Center= 5.9D-01, -1.6D+00, 5.5D-01, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.838583D-02 + MO Center= 6.0D-01, -1.7D+00, 5.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.804553 6 Li s 73 -17.327763 5 Li s - 131 -16.722882 7 Li s 14 11.937593 1 Li s - 98 -8.146585 6 Li s 76 -4.129464 5 Li pz - 132 -4.042715 7 Li px 103 -3.442506 6 Li px - 105 -3.337525 6 Li pz 16 3.185278 1 Li py + 102 24.109236 6 Li s 73 -19.009766 5 Li s + 131 -18.990160 7 Li s 14 14.449962 1 Li s + 98 -8.177336 6 Li s 76 -4.506531 5 Li pz + 132 -4.471382 7 Li px 103 -3.471436 6 Li px + 105 -3.406077 6 Li pz 16 3.174724 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.352820D-02 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.369301D-02 + MO Center= -9.1D-01, -1.0D+00, -9.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.550436 1 Li s 102 -25.822344 6 Li s - 15 5.397827 1 Li px 17 4.780011 1 Li pz - 103 4.349846 6 Li px 105 4.346210 6 Li pz - 10 -4.154915 1 Li s 98 3.783671 6 Li s - 16 2.772120 1 Li py 73 -1.936443 5 Li s + 14 34.116576 1 Li s 102 -25.968666 6 Li s + 15 5.547908 1 Li px 17 5.406973 1 Li pz + 10 -4.649456 1 Li s 103 4.546461 6 Li px + 105 4.470596 6 Li pz 98 4.313834 6 Li s + 73 -3.651140 5 Li s 131 -3.524037 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.786984D-02 - MO Center= -8.5D-01, -7.2D-01, -1.0D+00, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.886585D-02 + MO Center= -7.7D-01, -7.0D-01, -7.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.415820 7 Li s 73 23.269014 5 Li s - 17 9.839566 1 Li pz 15 -9.303120 1 Li px - 33 4.567354 2 H s 53 -4.187054 4 H s - 134 4.094440 7 Li pz 74 -4.008625 5 Li px - 75 -2.584518 5 Li py 133 2.496545 7 Li py + 73 21.486419 5 Li s 131 -21.299472 7 Li s + 17 9.774367 1 Li pz 15 -9.611255 1 Li px + 74 -4.331162 5 Li px 134 4.333530 7 Li pz + 33 3.975134 2 H s 53 -3.903401 4 H s + 11 2.155754 1 Li px 13 -2.144655 1 Li pz - Vector 51 Occ=0.000000D+00 E= 2.918057D-02 - MO Center= 1.6D-01, -1.0D+00, 1.1D-01, r^2= 4.2D+01 + Vector 51 Occ=0.000000D+00 E= 2.994263D-02 + MO Center= -3.7D-01, -5.8D-01, -3.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.819546 7 Li s 73 24.601259 5 Li s - 17 7.851568 1 Li pz 15 -7.339960 1 Li px - 132 -4.518298 7 Li px 76 4.390853 5 Li pz - 69 -4.358300 5 Li s 127 4.097201 7 Li s - 105 3.536384 6 Li pz 103 -3.257581 6 Li px + 14 27.615559 1 Li s 131 -11.569291 7 Li s + 73 -9.221946 5 Li s 102 -6.399177 6 Li s + 98 4.953025 6 Li s 69 -2.598126 5 Li s + 10 -2.366474 1 Li s 127 -2.324593 7 Li s + 134 2.293667 7 Li pz 16 2.252508 1 Li py - Vector 52 Occ=0.000000D+00 E= 3.108667D-02 - MO Center= -1.1D-01, -4.3D-01, -1.1D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.060050D-02 + MO Center= -1.2D-02, -1.1D+00, -1.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.349435 1 Li s 131 -8.465293 7 Li s - 73 -7.196827 5 Li s 98 6.149406 6 Li s - 102 -5.959362 6 Li s 69 -2.936558 5 Li s - 127 -2.915495 7 Li s 16 2.677342 1 Li py - 10 -2.211092 1 Li s 99 -2.098736 6 Li px + 73 33.754714 5 Li s 131 -33.641694 7 Li s + 17 11.350047 1 Li pz 15 -11.154304 1 Li px + 76 5.064555 5 Li pz 132 -5.004831 7 Li px + 127 4.753293 7 Li s 69 -4.662206 5 Li s + 134 3.966052 7 Li pz 74 -3.903018 5 Li px - Vector 53 Occ=0.000000D+00 E= 3.303916D-02 - MO Center= -2.8D-01, -2.0D+00, -4.8D-01, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 3.435719D-02 + MO Center= -1.1D-01, -2.1D+00, -1.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.066539 1 Li s 102 -18.302253 6 Li s - 73 -14.566274 5 Li s 131 -12.598842 7 Li s - 53 5.131878 4 H s 33 4.585769 2 H s - 15 3.907784 1 Li px 16 3.328336 1 Li py - 17 3.120463 1 Li pz 103 3.032750 6 Li px + 14 36.493373 1 Li s 102 -12.703556 6 Li s + 73 -12.154108 5 Li s 131 -11.269608 7 Li s + 53 4.817852 4 H s 33 4.582806 2 H s + 98 -4.448518 6 Li s 15 2.994007 1 Li px + 17 2.591325 1 Li pz 74 2.445290 5 Li px - Vector 54 Occ=0.000000D+00 E= 4.853001D-02 - MO Center= -5.8D-01, -1.6D+00, -6.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.783001D-02 + MO Center= -5.5D-01, -1.6D+00, -5.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.350723 1 Li s 73 -13.173760 5 Li s - 131 -13.104675 7 Li s 10 -11.600655 1 Li s - 53 -5.243461 4 H s 102 -5.227078 6 Li s - 33 -5.049183 2 H s 69 5.006064 5 Li s - 127 5.027972 7 Li s 98 4.377600 6 Li s + 14 32.391034 1 Li s 73 -13.315487 5 Li s + 131 -13.329852 7 Li s 10 -11.047082 1 Li s + 53 -5.696837 4 H s 33 -5.516611 2 H s + 69 5.009937 5 Li s 102 -4.987727 6 Li s + 127 4.988525 7 Li s 98 4.715622 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.865618D-02 - MO Center= -8.3D-01, -1.1D+00, -8.5D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.688113D-02 + MO Center= -1.0D+00, -9.5D-01, -1.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.649139 1 Li s 73 -7.912063 5 Li s - 131 -6.775475 7 Li s 98 -6.178442 6 Li s - 33 3.974176 2 H s 102 3.643391 6 Li s - 53 3.568762 4 H s 10 -3.079074 1 Li s - 16 2.947710 1 Li py 12 -2.267655 1 Li py + 14 14.932144 1 Li s 73 -9.022304 5 Li s + 131 -8.761201 7 Li s 98 -6.008161 6 Li s + 102 3.478947 6 Li s 10 -3.303298 1 Li s + 33 3.252882 2 H s 53 3.207673 4 H s + 16 3.184183 1 Li py 12 -2.341804 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.439413D-02 - MO Center= -1.1D-01, -5.3D-01, -2.2D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.517585D-02 + MO Center= 7.7D-02, -7.2D-01, 1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.386001 7 Li s 73 -8.385035 5 Li s - 53 -5.134813 4 H s 127 -5.033675 7 Li s - 69 4.744664 5 Li s 33 4.440302 2 H s - 15 2.608622 1 Li px 17 -2.587998 1 Li pz - 132 1.930081 7 Li px 134 -1.900978 7 Li pz + 131 -7.134231 7 Li s 73 6.773555 5 Li s + 53 5.188020 4 H s 33 -5.118314 2 H s + 127 4.551239 7 Li s 69 -4.439484 5 Li s + 17 1.870945 1 Li pz 15 -1.831466 1 Li px + 128 1.642652 7 Li px 134 1.631003 7 Li pz - Vector 57 Occ=0.000000D+00 E= 7.689923D-02 - MO Center= -6.3D-01, -1.0D+00, -5.1D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.393042D-02 + MO Center= -6.5D-01, -1.2D+00, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.955859 1 Li s 33 -6.911215 2 H s - 53 -6.743207 4 H s 13 2.310117 1 Li pz - 11 2.090652 1 Li px 94 1.510075 6 Li s - 12 1.250745 1 Li py 102 1.226797 6 Li s - 69 1.091816 5 Li s 127 1.058408 7 Li s + 53 7.529935 4 H s 33 7.471716 2 H s + 10 -6.719058 1 Li s 11 -2.210085 1 Li px + 13 -2.198159 1 Li pz 14 2.109772 1 Li s + 94 -1.541742 6 Li s 131 -1.507197 7 Li s + 73 -1.461710 5 Li s 69 -1.358260 5 Li s - Vector 58 Occ=0.000000D+00 E= 8.070770D-02 - MO Center= 4.6D-01, 3.0D+00, 4.8D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 8.122400D-02 + MO Center= 5.4D-01, 3.4D+00, 5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.911901 6 Li s 14 -8.848092 1 Li s - 150 -5.057686 8 H s 43 4.813328 3 H s - 131 -4.835143 7 Li s 73 -4.654759 5 Li s - 103 -3.148854 6 Li px 105 -3.118655 6 Li pz - 33 2.831882 2 H s 53 2.840287 4 H s + 102 19.716529 6 Li s 14 -11.281155 1 Li s + 150 -5.080787 8 H s 43 4.910130 3 H s + 73 -4.118181 5 Li s 131 -3.966900 7 Li s + 103 -3.196109 6 Li px 105 -3.163428 6 Li pz + 149 2.651939 8 H s 42 -2.593844 3 H s - Vector 59 Occ=0.000000D+00 E= 8.221363D-02 - MO Center= -5.2D-01, -1.5D+00, -6.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.457366D-02 + MO Center= -5.6D-01, -1.4D+00, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.797523 5 Li s 131 -5.476183 7 Li s - 69 -4.883634 5 Li s 127 4.866915 7 Li s - 11 4.013899 1 Li px 13 -3.885850 1 Li pz - 17 3.154419 1 Li pz 15 -3.024173 1 Li px - 70 1.801856 5 Li px 130 -1.748902 7 Li pz + 131 6.136294 7 Li s 73 -6.006512 5 Li s + 69 5.640586 5 Li s 127 -5.545420 7 Li s + 13 4.164834 1 Li pz 11 -4.138201 1 Li px + 17 -3.164258 1 Li pz 15 3.059423 1 Li px + 70 -2.075733 5 Li px 130 2.069655 7 Li pz - Vector 60 Occ=0.000000D+00 E= 8.942214D-02 - MO Center= -3.8D-02, -6.7D-01, -2.1D-03, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 8.971899D-02 + MO Center= 2.8D-02, -8.0D-01, 7.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.337158 1 Li s 98 -6.210489 6 Li s - 131 -4.129673 7 Li s 73 -4.107468 5 Li s - 10 3.596395 1 Li s 33 3.522825 2 H s - 53 3.508155 4 H s 102 -3.212999 6 Li s - 127 -2.627374 7 Li s 69 -2.417980 5 Li s + 14 10.619978 1 Li s 98 -6.323952 6 Li s + 73 -4.272748 5 Li s 131 -4.143449 7 Li s + 10 4.068712 1 Li s 33 3.676922 2 H s + 53 3.624249 4 H s 127 -2.815825 7 Li s + 69 -2.561672 5 Li s 99 1.838529 6 Li px - Vector 61 Occ=0.000000D+00 E= 1.112935D-01 - MO Center= -6.3D-01, -7.3D-01, -5.9D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.085266D-01 + MO Center= -5.6D-01, -7.6D-01, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.444829 2 H s 53 -2.413893 4 H s - 11 1.092097 1 Li px 13 -1.061964 1 Li pz - 52 0.931643 4 H s 32 -0.894937 2 H s - 83 0.565795 5 Li dxx 146 -0.564233 7 Li dzz - 142 0.456082 7 Li dxy 143 -0.446300 7 Li dxz + 53 -2.547776 4 H s 33 2.493948 2 H s + 11 0.878025 1 Li px 13 -0.882125 1 Li pz + 32 -0.859870 2 H s 52 0.853900 4 H s + 83 0.519258 5 Li dxx 146 -0.504134 7 Li dzz + 142 0.472799 7 Li dxy 87 -0.465273 5 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.208829D-01 - MO Center= -2.7D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.232246D-01 + MO Center= -1.8D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.067861 4 H s 10 2.884585 1 Li s - 33 -2.037237 2 H s 98 -1.239039 6 Li s - 11 1.232240 1 Li px 94 1.096995 6 Li s - 14 0.986780 1 Li s 99 0.861178 6 Li px - 13 0.742758 1 Li pz 97 -0.728646 6 Li pz + 10 3.250235 1 Li s 53 -2.896985 4 H s + 33 -2.641653 2 H s 94 1.195625 6 Li s + 98 -1.118103 6 Li s 11 1.072142 1 Li px + 13 0.984038 1 Li pz 99 0.818772 6 Li px + 101 0.773668 6 Li pz 97 -0.734481 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.255559D-01 - MO Center= -1.9D-01, -8.8D-01, -4.0D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.273321D-01 + MO Center= -3.2D-01, -9.0D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.902524 2 H s 53 -3.139634 4 H s - 13 -2.045280 1 Li pz 11 1.692770 1 Li px - 73 1.591371 5 Li s 131 -1.512627 7 Li s - 69 -1.232483 5 Li s 17 1.147408 1 Li pz - 15 -1.059500 1 Li px 127 1.037040 7 Li s + 33 3.350042 2 H s 53 -3.225584 4 H s + 13 -2.298497 1 Li pz 11 2.203478 1 Li px + 73 1.963442 5 Li s 131 -1.958916 7 Li s + 69 -1.796484 5 Li s 127 1.776417 7 Li s + 17 1.292770 1 Li pz 15 -1.258194 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.357639D-01 - MO Center= -4.8D-01, -9.7D-01, -5.3D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.367738D-01 + MO Center= -3.3D-01, -9.9D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.425112 1 Li s 98 -2.761736 6 Li s - 53 2.064379 4 H s 69 -1.915063 5 Li s - 127 -1.899019 7 Li s 33 1.863511 2 H s - 14 1.769119 1 Li s 102 -1.091566 6 Li s - 101 0.978791 6 Li pz 99 0.964734 6 Li px + 10 2.508301 1 Li s 33 2.452124 2 H s + 98 -2.387436 6 Li s 127 -1.915692 7 Li s + 53 1.664086 4 H s 69 -1.538627 5 Li s + 14 1.439778 1 Li s 99 0.911271 6 Li px + 101 0.834936 6 Li pz 6 -0.774871 1 Li s - Vector 65 Occ=0.000000D+00 E= 1.399628D-01 - MO Center= -6.4D-01, -8.6D-01, -6.1D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.370828D-01 + MO Center= -7.1D-01, -9.8D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.728558 7 Li s 73 -3.621404 5 Li s - 53 -3.515751 4 H s 33 3.439525 2 H s - 17 -1.596888 1 Li pz 15 1.568448 1 Li px - 69 1.473620 5 Li s 127 -1.474118 7 Li s - 143 -0.753752 7 Li dxz 85 0.738981 5 Li dxz + 53 4.391393 4 H s 33 -3.942532 2 H s + 131 -3.567771 7 Li s 73 3.431475 5 Li s + 69 -2.070207 5 Li s 127 1.730935 7 Li s + 17 1.549500 1 Li pz 15 -1.463372 1 Li px + 11 0.892267 1 Li px 13 -0.837167 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.547076D-01 - MO Center= -5.8D-01, -7.8D-01, -5.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.544107D-01 + MO Center= -5.7D-01, -8.0D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.170037 1 Li s 98 -3.904857 6 Li s - 33 3.166896 2 H s 53 2.929630 4 H s - 127 -1.632820 7 Li s 69 -1.546032 5 Li s - 12 1.203967 1 Li py 84 1.138229 5 Li dxy - 145 1.137384 7 Li dyz 6 -0.996018 1 Li s + 98 -3.796557 6 Li s 10 3.677386 1 Li s + 33 3.410587 2 H s 53 3.384997 4 H s + 127 -1.626050 7 Li s 69 -1.614038 5 Li s + 102 1.177386 6 Li s 84 1.160985 5 Li dxy + 145 1.158781 7 Li dyz 6 -1.008290 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.707508D-01 - MO Center= 1.0D-01, -1.0D+00, 3.2D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.739842D-01 + MO Center= 9.9D-02, -1.1D+00, 8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.220462 4 H s 33 1.155660 2 H s - 87 -1.023094 5 Li dyz 142 1.004038 7 Li dxy - 32 0.996418 2 H s 52 -0.947592 4 H s - 116 -0.919660 6 Li dyz 73 -0.911328 5 Li s - 131 0.898565 7 Li s 113 0.874540 6 Li dxy + 53 -1.198344 4 H s 33 1.161795 2 H s + 32 1.054451 2 H s 52 -1.052709 4 H s + 87 -1.030118 5 Li dyz 142 1.030954 7 Li dxy + 116 -0.927420 6 Li dyz 131 0.910565 7 Li s + 113 0.903668 6 Li dxy 73 -0.897678 5 Li s - Vector 68 Occ=0.000000D+00 E= 1.844758D-01 - MO Center= -2.7D-01, -7.0D-01, -2.3D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.824779D-01 + MO Center= -3.1D-01, -7.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.912951 6 Li s 14 -2.807394 1 Li s - 10 2.230681 1 Li s 98 -1.671969 6 Li s - 131 -1.064213 7 Li s 142 -1.004404 7 Li dxy - 73 -0.993357 5 Li s 87 -0.945810 5 Li dyz - 103 -0.860081 6 Li px 105 -0.833585 6 Li pz + 102 4.260278 6 Li s 14 -3.161537 1 Li s + 10 2.461563 1 Li s 98 -1.721012 6 Li s + 142 -0.966067 7 Li dxy 87 -0.953550 5 Li dyz + 11 0.791008 1 Li px 13 0.782677 1 Li pz + 103 -0.762267 6 Li px 105 -0.749093 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.071228D-01 - MO Center= 3.6D-02, -1.3D+00, 3.6D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.078868D-01 + MO Center= 1.8D-02, -1.3D+00, -3.4D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.059603 1 Li s 10 3.303244 1 Li s - 69 -3.279214 5 Li s 127 -3.288205 7 Li s - 53 3.057672 4 H s 33 2.866587 2 H s - 131 -1.702304 7 Li s 73 -1.584973 5 Li s - 114 1.430335 6 Li dxz 72 -1.210953 5 Li pz + 69 -3.329377 5 Li s 127 -3.299734 7 Li s + 10 3.249385 1 Li s 53 3.220939 4 H s + 33 3.150535 2 H s 14 2.916004 1 Li s + 114 1.389445 6 Li dxz 131 -1.282922 7 Li s + 73 -1.245630 5 Li s 72 -1.225266 5 Li pz - Vector 70 Occ=0.000000D+00 E= 2.190895D-01 - MO Center= -4.2D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.222947D-01 + MO Center= 2.9D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.056907 2 H s 73 -3.779769 5 Li s - 131 3.175443 7 Li s 53 -3.066358 4 H s - 15 1.968739 1 Li px 17 -1.871113 1 Li pz - 9 -1.409652 1 Li pz 7 1.234841 1 Li px - 32 1.081774 2 H s 84 -1.046022 5 Li dxy + 14 5.472331 1 Li s 98 -5.301971 6 Li s + 73 -3.403043 5 Li s 131 -3.303055 7 Li s + 33 2.182845 2 H s 53 2.030838 4 H s + 102 1.451728 6 Li s 69 1.339821 5 Li s + 127 1.326834 7 Li s 99 1.283231 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.208747D-01 - MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.244124D-01 + MO Center= -4.8D-01, -1.4D+00, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.253106 6 Li s 14 4.909388 1 Li s - 131 -2.860517 7 Li s 73 -2.459739 5 Li s - 53 2.218847 4 H s 33 1.995581 2 H s - 69 1.560900 5 Li s 101 1.410879 6 Li pz - 127 1.343935 7 Li s 99 1.290068 6 Li px + 131 -3.887026 7 Li s 73 3.783281 5 Li s + 33 -3.259966 2 H s 53 3.181481 4 H s + 17 2.234917 1 Li pz 15 -2.184066 1 Li px + 9 1.311701 1 Li pz 7 -1.267340 1 Li px + 84 1.030109 5 Li dxy 145 -1.033883 7 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.370692D-01 - MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.341234D-01 + MO Center= -3.3D-01, -1.4D+00, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.287260 6 Li s 33 6.212983 2 H s - 53 6.217360 4 H s 14 4.781970 1 Li s - 6 -2.070701 1 Li s 73 -1.582254 5 Li s - 101 1.546030 6 Li pz 131 -1.493171 7 Li s - 99 1.456093 6 Li px 32 1.313088 2 H s + 98 -7.276711 6 Li s 53 6.911844 4 H s + 33 6.782070 2 H s 14 3.320596 1 Li s + 6 -1.896426 1 Li s 94 -1.631777 6 Li s + 99 1.632155 6 Li px 101 1.633923 6 Li pz + 131 -1.444358 7 Li s 32 1.331653 2 H s - Vector 73 Occ=0.000000D+00 E= 2.454598D-01 - MO Center= 1.1D-01, -1.0D+00, 3.1D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.455571D-01 + MO Center= 1.0D-02, -1.2D+00, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.455299 4 H s 131 -2.880679 7 Li s - 69 -2.793527 5 Li s 127 2.677052 7 Li s - 33 -2.542729 2 H s 73 2.310947 5 Li s - 52 1.791634 4 H s 32 -1.523873 2 H s - 72 -1.065142 5 Li pz 128 1.057759 7 Li px + 53 -3.969632 4 H s 33 3.732691 2 H s + 69 2.911007 5 Li s 127 -2.870770 7 Li s + 131 2.875247 7 Li s 73 -2.708590 5 Li s + 52 -2.275846 4 H s 32 2.190077 2 H s + 68 1.318473 5 Li pz 65 1.303354 5 Li s - Vector 74 Occ=0.000000D+00 E= 2.596530D-01 - MO Center= -9.2D-01, -1.4D+00, -8.9D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.603927D-01 + MO Center= -9.9D-01, -1.3D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.480079 1 Li dzz 24 1.453472 1 Li dxx - 52 -1.333570 4 H s 32 1.076141 2 H s - 9 -0.599154 1 Li pz 127 0.574968 7 Li s - 146 -0.500996 7 Li dzz 83 0.478997 5 Li dxx - 7 0.474289 1 Li px 33 -0.427516 2 H s + 32 1.511925 2 H s 52 -1.505438 4 H s + 24 1.371753 1 Li dxx 29 -1.368903 1 Li dzz + 127 0.607121 7 Li s 69 -0.602759 5 Li s + 83 0.556301 5 Li dxx 146 -0.548442 7 Li dzz + 72 -0.500878 5 Li pz 128 0.501366 7 Li px - Vector 75 Occ=0.000000D+00 E= 2.728222D-01 - MO Center= -2.3D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.693049D-01 + MO Center= -5.0D-01, -1.1D+00, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.299216 6 Li s 14 5.871473 1 Li s - 33 -3.806928 2 H s 53 -3.630451 4 H s - 94 2.505562 6 Li s 98 1.834659 6 Li s - 95 -1.755029 6 Li px 10 1.721954 1 Li s - 97 -1.693097 6 Li pz 123 1.369250 7 Li s + 14 8.341775 1 Li s 102 -4.620744 6 Li s + 73 -1.854834 5 Li s 131 -1.820976 7 Li s + 53 -1.359687 4 H s 25 1.346822 1 Li dxy + 28 1.331023 1 Li dyz 33 -1.331043 2 H s + 32 1.191230 2 H s 98 1.195637 6 Li s - Vector 76 Occ=0.000000D+00 E= 2.745197D-01 - MO Center= -8.1D-02, -6.4D-01, 2.3D-02, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.719171D-01 + MO Center= 1.8D-01, -1.0D+00, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.424971 1 Li s 94 -4.290841 6 Li s - 73 -4.184452 5 Li s 32 4.086661 2 H s - 52 3.707369 4 H s 131 -3.366251 7 Li s - 95 3.059767 6 Li px 97 3.009897 6 Li pz - 33 2.738579 2 H s 123 -2.641388 7 Li s + 94 4.958408 6 Li s 33 -4.492885 2 H s + 53 -4.490035 4 H s 102 -4.298704 6 Li s + 32 -4.271016 2 H s 52 -4.221748 4 H s + 95 -3.305870 6 Li px 97 -3.265802 6 Li pz + 123 3.041802 7 Li s 65 2.962154 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.944826D-01 - MO Center= -1.5D-01, -1.1D+00, -4.4D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.958213D-01 + MO Center= -3.1D-01, -1.2D+00, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.990346 1 Li s 102 -10.847204 6 Li s - 10 -6.125994 1 Li s 73 -4.908965 5 Li s - 6 -3.979935 1 Li s 7 -3.958322 1 Li px - 97 -3.662791 6 Li pz 9 -3.635494 1 Li pz - 94 3.436507 6 Li s 33 3.026967 2 H s + 73 9.192071 5 Li s 131 -8.992607 7 Li s + 33 -5.446342 2 H s 53 5.373081 4 H s + 32 -4.996949 2 H s 52 4.902554 4 H s + 97 3.169111 6 Li pz 65 -3.124152 5 Li s + 124 3.108803 7 Li px 68 -3.092477 5 Li pz - Vector 78 Occ=0.000000D+00 E= 2.991438D-01 - MO Center= -3.6D-01, -1.1D+00, -3.9D-01, r^2= 1.9D+01 + Vector 78 Occ=0.000000D+00 E= 2.987448D-01 + MO Center= -1.1D-01, -1.1D+00, -9.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.144189 7 Li s 73 -8.050235 5 Li s - 53 -5.760698 4 H s 52 -5.446316 4 H s - 32 4.441307 2 H s 33 4.344655 2 H s - 14 -4.122563 1 Li s 68 3.182218 5 Li pz - 95 3.184906 6 Li px 17 -3.127078 1 Li pz + 14 17.755762 1 Li s 102 -10.498209 6 Li s + 10 -6.435810 1 Li s 6 -4.198237 1 Li s + 131 -4.086295 7 Li s 9 -3.867252 1 Li pz + 7 -3.778718 1 Li px 94 3.383075 6 Li s + 95 -3.293304 6 Li px 73 -2.906169 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.264760D-01 - MO Center= -4.1D-01, -4.9D-01, -6.2D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.265925D-01 + MO Center= -4.3D-01, -5.0D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.763550 6 Li s 73 -4.140095 5 Li s - 131 -3.323220 7 Li s 10 -3.038371 1 Li s - 65 2.945550 5 Li s 123 2.669151 7 Li s - 26 2.605560 1 Li dxz 94 -2.079547 6 Li s - 69 1.930600 5 Li s 95 1.810148 6 Li px + 102 7.471308 6 Li s 73 -4.519770 5 Li s + 131 -4.391536 7 Li s 26 2.605042 1 Li dxz + 65 2.609876 5 Li s 123 2.560677 7 Li s + 94 -2.399967 6 Li s 10 -2.357695 1 Li s + 95 2.029487 6 Li px 97 1.958183 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.458004D-01 - MO Center= -6.9D-01, -1.1D+00, -7.8D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.455574D-01 + MO Center= -7.2D-01, -9.3D-01, -8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.023349 5 Li s 131 -5.575766 7 Li s - 15 -2.271657 1 Li px 17 2.276246 1 Li pz - 7 2.043368 1 Li px 69 -1.997735 5 Li s - 9 -1.895979 1 Li pz 25 1.829317 1 Li dxy - 28 -1.811257 1 Li dyz 127 1.802842 7 Li s + 73 7.306510 5 Li s 131 -6.730259 7 Li s + 17 2.756342 1 Li pz 15 -2.741170 1 Li px + 69 -2.057110 5 Li s 7 2.027234 1 Li px + 9 -1.929199 1 Li pz 127 1.822091 7 Li s + 65 -1.672246 5 Li s 25 1.648118 1 Li dxy - Vector 81 Occ=0.000000D+00 E= 3.484698D-01 - MO Center= -8.9D-02, 1.2D+00, -1.2D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.470415D-01 + MO Center= 1.0D-02, 1.8D+00, 7.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.637610 1 Li s 131 -4.310764 7 Li s - 102 -3.452047 6 Li s 73 -3.314976 5 Li s - 6 -2.766256 1 Li s 10 -2.557882 1 Li s - 98 1.723153 6 Li s 127 1.645676 7 Li s - 69 1.491657 5 Li s 53 -1.449584 4 H s + 14 8.919868 1 Li s 131 -4.428112 7 Li s + 73 -3.350417 5 Li s 6 -2.127659 1 Li s + 102 -1.743900 6 Li s 127 1.560480 7 Li s + 10 -1.385442 1 Li s 52 -1.343353 4 H s + 53 -1.324681 4 H s 42 -1.303996 3 H s - Vector 82 Occ=0.000000D+00 E= 3.535539D-01 - MO Center= -1.0D-01, 6.6D-02, -7.2D-02, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.568083D-01 + MO Center= -2.7D-01, -5.8D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.331212 1 Li s 10 -2.780032 1 Li s - 73 -1.803048 5 Li s 6 -1.615347 1 Li s - 131 -1.539072 7 Li s 26 1.151822 1 Li dxz - 33 -1.090424 2 H s 27 0.966938 1 Li dyy - 53 -0.907444 4 H s 149 0.806543 8 H s + 73 10.320860 5 Li s 131 -10.345193 7 Li s + 53 -3.687941 4 H s 33 3.552401 2 H s + 17 3.459818 1 Li pz 15 -3.393308 1 Li px + 52 -2.392141 4 H s 32 2.378182 2 H s + 97 -1.748322 6 Li pz 95 1.737262 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.549056D-01 - MO Center= -3.5D-01, -4.2D-01, -4.0D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.607849D-01 + MO Center= -1.3D-01, -5.9D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.259972 5 Li s 131 -9.194419 7 Li s - 53 -3.328390 4 H s 33 3.309931 2 H s - 17 2.940327 1 Li pz 15 -2.875202 1 Li px - 32 2.284759 2 H s 52 -2.232190 4 H s - 65 -1.750782 5 Li s 123 1.624968 7 Li s + 14 6.445633 1 Li s 10 -3.567674 1 Li s + 73 -3.167387 5 Li s 131 -2.998552 7 Li s + 6 -2.433213 1 Li s 33 -1.442000 2 H s + 53 -1.384309 4 H s 127 1.335495 7 Li s + 69 1.314681 5 Li s 27 1.268884 1 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.626587D-01 - MO Center= -8.0D-01, -5.1D-01, -6.6D-01, r^2= 1.6D+01 + Vector 84 Occ=0.000000D+00 E= 3.632580D-01 + MO Center= -7.3D-01, -5.7D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 0.952518 7 Li pz 66 -0.925696 5 Li px - 125 -0.920996 7 Li py 67 0.903306 5 Li py - 7 -0.841680 1 Li px 9 0.800794 1 Li pz - 121 0.792480 7 Li py 63 -0.757278 5 Li py - 129 0.725357 7 Li py 52 0.700043 4 H s + 67 1.019400 5 Li py 125 -1.011244 7 Li py + 126 0.863892 7 Li pz 66 -0.821753 5 Li px + 121 0.825635 7 Li py 63 -0.803613 5 Li py + 9 0.788795 1 Li pz 129 0.784488 7 Li py + 7 -0.763966 1 Li px 71 -0.759010 5 Li py - Vector 85 Occ=0.000000D+00 E= 3.705571D-01 - MO Center= -3.5D-01, -1.4D-01, -4.4D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.693501D-01 + MO Center= -4.3D-01, -3.8D-01, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.900571 1 Li s 102 -4.353668 6 Li s - 131 -3.381029 7 Li s 73 -3.131687 5 Li s - 53 -2.253217 4 H s 33 -2.089717 2 H s - 6 -1.214426 1 Li s 16 1.076915 1 Li py - 127 0.973389 7 Li s 117 0.960543 6 Li dzz + 14 11.297003 1 Li s 131 -3.785932 7 Li s + 102 -3.763463 6 Li s 73 -3.681652 5 Li s + 53 -2.186081 4 H s 33 -2.141514 2 H s + 94 -1.164955 6 Li s 117 1.117020 6 Li dzz + 112 1.103287 6 Li dxx 6 -1.064153 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.767935D-01 - MO Center= -3.2D-01, -9.5D-01, -5.1D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.764422D-01 + MO Center= -4.4D-01, -9.7D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.469178 1 Li s 33 2.521410 2 H s - 53 2.401928 4 H s 98 -2.234447 6 Li s - 102 -2.241306 6 Li s 10 1.998065 1 Li s - 6 1.388469 1 Li s 52 1.235679 4 H s - 131 -1.184956 7 Li s 32 1.147416 2 H s + 14 3.859317 1 Li s 53 2.903516 4 H s + 33 2.853642 2 H s 98 -2.687703 6 Li s + 10 2.170185 1 Li s 6 1.567584 1 Li s + 52 1.329323 4 H s 32 1.313633 2 H s + 131 -1.307040 7 Li s 102 -1.267314 6 Li s - Vector 87 Occ=0.000000D+00 E= 3.825797D-01 - MO Center= 1.7D-01, -1.0D+00, 3.5D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.868274D-01 + MO Center= 1.9D-01, -1.1D+00, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.796825 4 H s 33 1.653139 2 H s - 14 -0.717274 1 Li s 131 0.684377 7 Li s - 101 -0.627797 6 Li pz 31 0.606224 2 H s - 99 0.566568 6 Li px 51 -0.561013 4 H s - 93 -0.545936 6 Li pz 91 0.527341 6 Li px + 53 -2.145570 4 H s 33 2.127143 2 H s + 13 -0.758216 1 Li pz 9 0.753178 1 Li pz + 11 0.736587 1 Li px 7 -0.716760 1 Li px + 126 0.694048 7 Li pz 66 -0.657169 5 Li px + 31 0.638061 2 H s 51 -0.637803 4 H s - Vector 88 Occ=0.000000D+00 E= 3.878030D-01 - MO Center= -1.9D-01, -1.1D+00, -1.6D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.894946D-01 + MO Center= -2.2D-01, -1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.255948 1 Li s 73 -4.428628 5 Li s - 131 -4.410410 7 Li s 102 3.104824 6 Li s - 94 -3.041904 6 Li s 98 -2.643379 6 Li s - 117 2.197853 6 Li dzz 112 2.159822 6 Li dxx - 115 2.087527 6 Li dyy 7 -1.648375 1 Li px + 14 3.957609 1 Li s 73 -3.518423 5 Li s + 102 3.464196 6 Li s 131 -3.479061 7 Li s + 94 -2.711782 6 Li s 98 -2.212387 6 Li s + 115 1.793351 6 Li dyy 112 1.716989 6 Li dxx + 117 1.721653 6 Li dzz 7 -1.289184 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.944168D-01 - MO Center= 5.3D-01, -9.6D-01, 4.4D-01, r^2= 9.7D+00 + Vector 89 Occ=0.000000D+00 E= 3.951615D-01 + MO Center= 5.0D-01, -7.2D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.545103 1 Li s 102 -3.746961 6 Li s - 96 1.481253 6 Li py 92 -1.056556 6 Li py - 100 -1.026555 6 Li py 65 -0.924010 5 Li s - 123 -0.886590 7 Li s 17 0.837208 1 Li pz - 15 0.829781 1 Li px 131 -0.824670 7 Li s + 14 3.830458 1 Li s 102 -2.083440 6 Li s + 96 1.388099 6 Li py 94 -1.169934 6 Li s + 123 -1.063331 7 Li s 65 -1.051539 5 Li s + 92 -1.005508 6 Li py 100 -0.965991 6 Li py + 8 -0.791044 1 Li py 73 -0.762621 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.031434D-01 - MO Center= -7.1D-01, -9.5D-01, -6.4D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.064900D-01 + MO Center= -5.2D-01, -9.8D-01, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.362605 1 Li pz 7 -2.089329 1 Li px - 126 1.937718 7 Li pz 33 1.892637 2 H s - 53 -1.866780 4 H s 66 -1.870901 5 Li px - 146 -1.780064 7 Li dzz 83 1.760637 5 Li dxx - 95 1.707955 6 Li px 97 -1.573974 6 Li pz + 9 -2.165075 1 Li pz 7 2.115423 1 Li px + 126 -1.976709 7 Li pz 66 1.946322 5 Li px + 97 1.769088 6 Li pz 95 -1.731812 6 Li px + 146 1.700163 7 Li dzz 83 -1.681162 5 Li dxx + 52 1.559692 4 H s 32 -1.549916 2 H s - Vector 91 Occ=0.000000D+00 E= 4.184846D-01 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.164332D-01 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.397257 1 Li s 131 -2.649622 7 Li s - 73 -2.580946 5 Li s 6 -1.605782 1 Li s - 26 -1.562600 1 Li dxz 8 -1.243808 1 Li py - 4 1.002801 1 Li py 29 0.994826 1 Li dzz - 10 -0.976878 1 Li s 24 0.980264 1 Li dxx + 14 5.136153 1 Li s 131 -2.278424 7 Li s + 73 -2.252428 5 Li s 8 -1.539238 1 Li py + 12 1.173670 1 Li py 4 1.154693 1 Li py + 29 0.719010 1 Li dzz 6 -0.711551 1 Li s + 24 0.708432 1 Li dxx 26 -0.625004 1 Li dxz - Vector 92 Occ=0.000000D+00 E= 4.264928D-01 - MO Center= -1.6D-01, -1.5D+00, -1.9D-01, r^2= 9.3D+00 + Vector 92 Occ=0.000000D+00 E= 4.260055D-01 + MO Center= -8.1D-02, -1.5D+00, -8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.886765 1 Li dxz 7 3.066434 1 Li px - 97 3.033194 6 Li pz 95 2.975159 6 Li px - 9 2.856597 1 Li pz 114 -2.714386 6 Li dxz - 6 2.143013 1 Li s 117 -2.050949 6 Li dzz - 112 -2.033479 6 Li dxx 94 -1.186040 6 Li s + 26 4.177116 1 Li dxz 95 3.144460 6 Li px + 97 3.120478 6 Li pz 7 2.975741 1 Li px + 9 2.936199 1 Li pz 114 -2.815444 6 Li dxz + 112 -2.321281 6 Li dxx 117 -2.288380 6 Li dzz + 6 1.926990 1 Li s 53 1.211713 4 H s - Vector 93 Occ=0.000000D+00 E= 4.477958D-01 - MO Center= -4.4D-01, -1.3D+00, -2.7D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.485923D-01 + MO Center= -4.6D-01, -1.3D+00, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.292495 4 H s 32 4.431127 2 H s - 14 -3.162697 1 Li s 124 -2.800180 7 Li px - 53 2.755319 4 H s 102 2.582868 6 Li s - 33 2.568169 2 H s 68 -2.487367 5 Li pz - 26 -2.446753 1 Li dxz 141 -2.304947 7 Li dxx + 52 4.885241 4 H s 32 4.765126 2 H s + 53 3.890180 4 H s 33 3.720223 2 H s + 26 -2.982444 1 Li dxz 124 -2.969446 7 Li px + 68 -2.922982 5 Li pz 98 -2.770616 6 Li s + 141 -2.345644 7 Li dxx 14 -2.330392 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.539009D-01 - MO Center= -2.4D-01, -1.3D+00, -2.6D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.594412D-01 + MO Center= -3.1D-01, -1.3D+00, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.654344 2 H s 9 -4.558414 1 Li pz - 52 -4.567077 4 H s 7 4.301782 1 Li px - 95 2.390668 6 Li px 13 2.242066 1 Li pz - 97 -2.144873 6 Li pz 11 -2.133070 1 Li px - 69 2.098610 5 Li s 127 -1.976468 7 Li s + 32 5.189107 2 H s 52 -4.941924 4 H s + 9 -4.675703 1 Li pz 7 4.557132 1 Li px + 69 2.520304 5 Li s 127 -2.493316 7 Li s + 95 2.449419 6 Li px 97 -2.448168 6 Li pz + 13 2.390985 1 Li pz 11 -2.332505 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.648840D-01 - MO Center= 5.3D-01, 3.5D+00, 5.4D-01, r^2= 4.1D+00 + Vector 95 Occ=0.000000D+00 E= 4.659209D-01 + MO Center= 5.2D-01, 3.6D+00, 5.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.944643 7 Li s 69 -0.875805 5 Li s - 7 0.815203 1 Li px 9 -0.818311 1 Li pz - 32 0.712858 2 H s 52 -0.682104 4 H s - 95 0.471347 6 Li px 97 -0.449642 6 Li pz - 128 0.406727 7 Li px 156 -0.408265 8 H pz + 9 -0.942406 1 Li pz 7 0.892820 1 Li px + 127 0.804224 7 Li s 32 0.777937 2 H s + 69 -0.765327 5 Li s 52 -0.744708 4 H s + 97 -0.538792 6 Li pz 95 0.507062 6 Li px + 154 0.404319 8 H px 156 -0.405319 8 H pz - Vector 96 Occ=0.000000D+00 E= 4.673085D-01 - MO Center= -4.2D-01, -3.9D-01, -4.2D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.690452D-01 + MO Center= -3.9D-01, -3.3D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.919897 1 Li dzz 24 3.868593 1 Li dxx - 10 -2.589757 1 Li s 6 -2.446436 1 Li s - 9 2.435812 1 Li pz 7 2.348737 1 Li px - 98 2.251289 6 Li s 27 2.213772 1 Li dyy - 32 -2.110254 2 H s 52 -2.067320 4 H s + 24 3.894606 1 Li dxx 29 3.873889 1 Li dzz + 52 -2.747489 4 H s 32 -2.632402 2 H s + 6 -2.527656 1 Li s 7 2.478936 1 Li px + 9 2.325185 1 Li pz 10 -2.023219 1 Li s + 27 2.007869 1 Li dyy 98 1.892326 6 Li s - Vector 97 Occ=0.000000D+00 E= 4.870194D-01 - MO Center= -1.9D-02, -1.2D+00, -1.4D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.913855D-01 + MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.377174 4 H s 32 -3.041197 2 H s - 68 -2.128961 5 Li pz 88 -2.029124 5 Li dzz - 124 1.927709 7 Li px 141 1.871007 7 Li dxx - 73 1.705120 5 Li s 65 1.671782 5 Li s - 131 -1.624448 7 Li s 123 -1.596290 7 Li s + 52 -3.426289 4 H s 32 3.351212 2 H s + 131 2.332045 7 Li s 73 -2.320005 5 Li s + 68 2.174330 5 Li pz 124 -2.069916 7 Li px + 88 2.039212 5 Li dzz 141 -1.954573 7 Li dxx + 65 -1.587618 5 Li s 123 1.544521 7 Li s - Vector 98 Occ=0.000000D+00 E= 5.085418D-01 - MO Center= 3.8D-01, 2.0D+00, 3.9D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.069160D-01 + MO Center= 3.3D-01, 2.1D+00, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.756355 6 Li s 102 -3.205681 6 Li s - 33 -2.459607 2 H s 53 -2.463718 4 H s - 29 -1.996873 1 Li dzz 24 -1.972367 1 Li dxx - 32 1.959802 2 H s 52 1.902754 4 H s - 94 1.521305 6 Li s 73 1.448634 5 Li s + 98 3.107755 6 Li s 102 -2.528833 6 Li s + 33 -2.306713 2 H s 53 -2.280870 4 H s + 24 -2.019241 1 Li dxx 29 -2.026112 1 Li dzz + 52 1.915246 4 H s 32 1.870651 2 H s + 73 1.495139 5 Li s 131 1.390822 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.190729D-01 + MO Center= 1.4D-01, 5.9D-01, 1.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.387296 1 Li s 102 -3.790606 6 Li s + 95 2.573171 6 Li px 97 2.516800 6 Li pz + 112 -2.332670 6 Li dxx 117 -2.301864 6 Li dzz + 42 2.102533 3 H s 26 2.058464 1 Li dxz + 123 -2.024776 7 Li s 65 -1.994369 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.338266D-01 + MO Center= 4.3D-01, 2.4D+00, 4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.448565 6 Li s 14 -5.314044 1 Li s + 149 3.330009 8 H s 42 -3.215470 3 H s + 150 -2.990221 8 H s 43 2.847049 3 H s + 95 2.213559 6 Li px 97 2.173728 6 Li pz + 26 1.813915 1 Li dxz 112 -1.669688 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 5.643652D-01 + MO Center= -4.0D-01, -1.4D+00, -2.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.764005 2 H s 52 -3.524620 4 H s + 9 2.394976 1 Li pz 33 -2.277115 2 H s + 7 -2.223443 1 Li px 123 -2.022124 7 Li s + 65 1.986120 5 Li s 127 1.945045 7 Li s + 53 1.838254 4 H s 73 1.746957 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.726290D-01 + MO Center= 8.2D-02, -1.5D+00, -1.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.925586 6 Li s 52 3.582361 4 H s + 53 -3.463786 4 H s 98 3.378242 6 Li s + 33 -3.259127 2 H s 6 -3.098235 1 Li s + 32 3.084925 2 H s 102 -2.872581 6 Li s + 24 2.352077 1 Li dxx 131 2.351236 7 Li s + + Vector 103 Occ=0.000000D+00 E= 7.052942D-01 + MO Center= 1.8D-01, -1.2D+00, 8.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.962653 4 H s 32 2.835350 2 H s + 131 -1.904028 7 Li s 73 1.876903 5 Li s + 127 1.329453 7 Li s 65 1.302251 5 Li s + 69 -1.302926 5 Li s 123 -1.237545 7 Li s + 97 -0.881696 6 Li pz 95 0.820056 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.255476D-01 + MO Center= 6.0D-02, -1.3D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.916423 6 Li s 32 -2.457205 2 H s + 52 -2.299880 4 H s 14 1.947573 1 Li s + 98 -1.360045 6 Li s 123 1.345725 7 Li s + 65 1.299086 5 Li s 95 -1.103516 6 Li px + 124 1.047077 7 Li px 68 1.038623 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.701364D-01 + MO Center= -2.8D-01, -1.5D+00, -2.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.300861 4 H s 32 3.264103 2 H s + 9 -2.397516 1 Li pz 7 2.327887 1 Li px + 29 -1.514148 1 Li dzz 24 1.477465 1 Li dxx + 97 -1.073769 6 Li pz 95 1.013102 6 Li px + 39 -0.874441 2 H pz 57 0.856670 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.073225D-01 + MO Center= 1.9D-01, -1.2D+00, 3.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.289581 5 Li s 123 -1.266134 7 Li s + 69 0.836049 5 Li s 127 -0.820766 7 Li s + 59 0.732753 4 H pz 112 0.704873 6 Li dxx + 117 -0.700060 6 Li dzz 37 -0.692679 2 H px + 83 -0.641231 5 Li dxx 52 -0.618366 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.114186D-01 + MO Center= 1.5D-01, 1.2D+00, 2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.764788 6 Li s 32 -1.499548 2 H s + 6 1.479388 1 Li s 52 -1.426133 4 H s + 98 -1.424469 6 Li s 33 1.330560 2 H s + 53 1.284989 4 H s 7 0.811712 1 Li px + 9 0.814409 1 Li pz 14 -0.734579 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.233471D-01 + MO Center= 2.6D-01, 1.7D+00, 3.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.606348 2 H s 52 1.574974 4 H s + 33 -1.177025 2 H s 53 -1.147176 4 H s + 6 -1.139814 1 Li s 98 0.812466 6 Li s + 14 0.661124 1 Li s 123 -0.658229 7 Li s + 27 0.612807 1 Li dyy 102 -0.611305 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.406833D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844844 3 H px 49 -0.844906 3 H pz + 154 -0.838692 8 H px 156 0.838476 8 H pz + 131 -0.374588 7 Li s 73 0.357679 5 Li s + 69 -0.248389 5 Li s 127 0.236265 7 Li s + 132 -0.083656 7 Li px 76 0.081551 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.480119D-01 + MO Center= 5.4D-01, 3.5D+00, 5.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.772313 6 Li s 155 1.157866 8 H py + 48 -1.151187 3 H py 10 -0.944445 1 Li s + 14 0.893988 1 Li s 102 -0.850770 6 Li s + 32 0.777150 2 H s 52 0.767377 4 H s + 33 -0.698079 2 H s 53 -0.698618 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.747962D-01 + MO Center= -6.0D-02, -1.2D+00, -6.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.651185 7 Li s 65 1.596859 5 Li s + 94 -1.535633 6 Li s 53 -1.400702 4 H s + 33 -1.366989 2 H s 115 1.005342 6 Li dyy + 69 0.911985 5 Li s 127 0.897314 7 Li s + 6 -0.641584 1 Li s 59 0.643389 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.076424D+00 + MO Center= -5.3D-01, -5.9D-01, -8.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.668894 5 Li dxy 52 -0.653049 4 H s + 81 0.635004 5 Li dyz 32 0.626713 2 H s + 139 -0.618333 7 Li dyz 136 -0.606156 7 Li dxy + 77 -0.549679 5 Li dxx 140 0.499070 7 Li dzz + 80 0.446086 5 Li dyy 138 -0.408271 7 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.080833D+00 + MO Center= -3.8D-01, -5.9D-01, -9.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.037175 5 Li dxy 79 0.968229 5 Li dxz + 139 -0.892897 7 Li dyz 137 -0.871127 7 Li dxz + 85 -0.531506 5 Li dxz 84 -0.500479 5 Li dxy + 143 0.494390 7 Li dxz 53 -0.488761 4 H s + 13 -0.459418 1 Li pz 33 0.442299 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.084378D+00 + MO Center= -9.8D-01, -6.1D-01, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.402918 1 Li s 14 -0.891504 1 Li s + 98 0.684954 6 Li s 137 0.656959 7 Li dxz + 138 -0.621059 7 Li dyy 139 0.622026 7 Li dyz + 80 -0.579118 5 Li dyy 10 -0.550324 1 Li s + 131 0.544419 7 Li s 73 0.540760 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.088123D+00 + MO Center= -8.4D-01, -6.3D-01, -5.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.565523 1 Li s 139 -1.231040 7 Li dyz + 78 -1.149162 5 Li dxy 6 -0.969311 1 Li s + 73 -0.888252 5 Li s 131 -0.880726 7 Li s + 33 0.799685 2 H s 53 0.767335 4 H s + 98 -0.671916 6 Li s 145 0.661259 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.114933D+00 + MO Center= -3.9D-01, -6.4D-01, -9.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.496634 4 H s 52 1.257868 4 H s + 33 -1.202346 2 H s 32 -1.054735 2 H s + 97 0.885449 6 Li pz 81 -0.717249 5 Li dyz + 95 -0.708162 6 Li px 82 -0.643006 5 Li dzz + 80 0.596462 5 Li dyy 9 0.577485 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.116685D+00 + MO Center= -8.8D-01, -6.8D-01, -4.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.937363 1 Li s 98 -2.042490 6 Li s + 14 -1.816181 1 Li s 10 1.721746 1 Li s + 123 -1.484217 7 Li s 65 -1.455705 5 Li s + 33 1.386108 2 H s 27 -1.260025 1 Li dyy + 53 1.047941 4 H s 32 1.005587 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.127484D+00 + MO Center= 3.8D-01, -1.0D+00, -2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.351828 1 Li s 65 -3.307137 5 Li s + 94 -2.733277 6 Li s 123 -1.716877 7 Li s + 98 -1.529597 6 Li s 10 1.493173 1 Li s + 53 1.442443 4 H s 115 1.213379 6 Li dyy + 102 1.207226 6 Li s 69 -1.055522 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.129117D+00 + MO Center= -3.7D-01, -9.7D-01, 3.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.727912 7 Li s 65 -2.347900 5 Li s + 33 -2.039423 2 H s 53 1.639652 4 H s + 73 1.563312 5 Li s 131 -1.570385 7 Li s + 32 -1.425077 2 H s 52 1.361071 4 H s + 127 1.360604 7 Li s 146 -1.187134 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.139560D+00 + MO Center= 1.1D-01, -1.1D+00, 1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.486070 2 H s 53 2.491918 4 H s + 94 -2.107844 6 Li s 14 1.976020 1 Li s + 10 -1.833576 1 Li s 98 -1.715191 6 Li s + 6 -1.587720 1 Li s 73 -1.559761 5 Li s + 131 -1.545087 7 Li s 102 1.422507 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.153528D+00 + MO Center= -6.7D-01, -6.8D-01, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.403690 5 Li s 131 -1.254321 7 Li s + 7 1.090602 1 Li px 9 -1.081017 1 Li pz + 69 -0.970769 5 Li s 85 0.955589 5 Li dxz + 143 -0.860162 7 Li dxz 127 0.855397 7 Li s + 79 -0.836329 5 Li dxz 139 -0.775227 7 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.154193D+00 + MO Center= 2.4D-01, -1.3D+00, 3.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.419578 1 Li s 6 2.243234 1 Li s + 98 1.124699 6 Li s 110 1.028942 6 Li dyz + 107 1.021599 6 Li dxy 10 0.974985 1 Li s + 131 0.949677 7 Li s 33 -0.803871 2 H s + 116 -0.755004 6 Li dyz 113 -0.747276 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.162165D+00 + MO Center= -2.9D-01, -1.5D+00, -3.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.609374 6 Li s 6 1.478621 1 Li s + 108 1.112790 6 Li dxz 112 -0.964493 6 Li dxx + 117 -0.949429 6 Li dzz 19 -0.788067 1 Li dxy + 22 -0.788224 1 Li dyz 114 -0.771991 6 Li dxz + 32 0.750223 2 H s 52 0.746161 4 H s + + Vector 124 Occ=0.000000D+00 E= 1.169061D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.695373 4 H s 33 1.671118 2 H s + 107 1.389261 6 Li dxy 110 -1.390997 6 Li dyz + 52 -1.352288 4 H s 32 1.343832 2 H s + 131 0.960346 7 Li s 73 -0.929201 5 Li s + 69 0.832344 5 Li s 127 -0.828863 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.178577D+00 + MO Center= -7.9D-02, -1.4D+00, -9.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.876355 1 Li s 108 1.082253 6 Li dxz + 94 1.059949 6 Li s 14 -1.050530 1 Li s + 19 0.955841 1 Li dxy 65 0.959986 5 Li s + 10 -0.931747 1 Li s 22 0.913074 1 Li dyz + 123 0.886092 7 Li s 114 -0.875904 6 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.196841D+00 + MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.948730 6 Li s 6 -3.621369 1 Li s + 14 1.843933 1 Li s 115 -1.751457 6 Li dyy + 10 -1.698736 1 Li s 102 -1.569178 6 Li s + 123 -1.538092 7 Li s 65 -1.509338 5 Li s + 27 1.455426 1 Li dyy 98 1.389278 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.231765D+00 + MO Center= -9.9D-01, -1.5D+00, -9.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.458486 7 Li s 65 2.376614 5 Li s + 131 1.504123 7 Li s 73 -1.480292 5 Li s + 22 -1.309466 1 Li dyz 28 1.305389 1 Li dyz + 25 -1.281155 1 Li dxy 19 1.274104 1 Li dxy + 9 1.234919 1 Li pz 7 -1.222561 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.263582D+00 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.856983 5 Li s 123 -1.846572 7 Li s + 131 1.130103 7 Li s 73 -1.123529 5 Li s + 23 -0.855375 1 Li dzz 18 0.850135 1 Li dxx + 33 -0.827754 2 H s 53 0.827901 4 H s + 32 0.685432 2 H s 52 -0.676749 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.272300D+00 + MO Center= -7.8D-01, -1.4D+00, -7.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.427543 5 Li s 123 4.423790 7 Li s + 94 -3.727749 6 Li s 14 2.808897 1 Li s + 26 1.533584 1 Li dxz 20 -1.421356 1 Li dxz + 88 -1.377564 5 Li dzz 141 -1.376849 7 Li dxx + 146 -1.345766 7 Li dzz 83 -1.335393 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.331996D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.389019 3 H s 148 -6.385867 8 H s + 47 2.822342 3 H px 49 2.822932 3 H pz + 154 2.823402 8 H px 156 2.823994 8 H pz + 102 -2.019966 6 Li s 14 1.467377 1 Li s + 149 -1.086344 8 H s 42 1.078338 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.374292D+00 + MO Center= -1.4D-01, -1.2D+00, -1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.405317 5 Li s 123 3.350716 7 Li s + 83 -1.379119 5 Li dxx 146 -1.364775 7 Li dzz + 86 -1.295793 5 Li dyy 144 -1.277849 7 Li dyy + 98 -1.268273 6 Li s 26 -1.178965 1 Li dxz + 88 -1.070287 5 Li dzz 141 -1.052667 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.417516D+00 + MO Center= -2.6D-01, -9.2D-01, -2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.930026 5 Li s 123 -11.793088 7 Li s + 83 -4.218256 5 Li dxx 146 4.178521 7 Li dzz + 88 -4.122584 5 Li dzz 141 4.069101 7 Li dxx + 86 -4.035768 5 Li dyy 144 3.989703 7 Li dyy + 82 -2.243271 5 Li dzz 135 2.222317 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.451547D+00 + MO Center= -6.2D-01, -8.0D-01, -5.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.440854 7 Li s 65 13.342439 5 Li s + 6 7.940032 1 Li s 141 -4.828270 7 Li dxx + 88 -4.801711 5 Li dzz 94 4.746984 6 Li s + 144 -4.494861 7 Li dyy 146 -4.495625 7 Li dzz + 83 -4.457550 5 Li dxx 86 -4.464650 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.474660D+00 + MO Center= -1.6D-01, -9.6D-01, -1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.269556 5 Li s 123 -10.278004 7 Li s + 88 -3.575447 5 Li dzz 141 3.575474 7 Li dxx + 83 -3.303145 5 Li dxx 146 3.311390 7 Li dzz + 86 -3.270575 5 Li dyy 144 3.272247 7 Li dyy + 77 -1.880733 5 Li dxx 140 1.878566 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.519574D+00 + MO Center= 4.6D-01, -1.4D+00, 4.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.171320 6 Li s 6 9.174791 1 Li s + 112 -6.724834 6 Li dxx 117 -6.735160 6 Li dzz + 115 -6.213139 6 Li dyy 65 -5.795294 5 Li s + 123 -5.773893 7 Li s 109 -3.507292 6 Li dyy + 90 -3.350100 6 Li s 29 -3.163119 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.572121D+00 + MO Center= -5.0D-01, -1.5D+00, -5.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.094835 1 Li s 94 -10.483207 6 Li s + 24 -7.292689 1 Li dxx 29 -7.294241 1 Li dzz + 27 -6.414738 1 Li dyy 112 4.278037 6 Li dxx + 117 4.264179 6 Li dzz 21 -3.669342 1 Li dyy + 115 3.577958 6 Li dyy 2 -3.511656 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.247385D+00 + MO Center= 6.1D-01, 3.9D+00, 6.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.552292 1 Li s 148 1.469296 8 H s + 41 1.405854 3 H s 102 -1.280346 6 Li s + 147 -1.133804 8 H s 40 -1.113725 3 H s + 42 -1.048308 3 H s 149 -1.050758 8 H s + 131 -0.781073 7 Li s 73 -0.760859 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.363477D+00 + MO Center= 5.8D-01, 3.8D+00, 6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.683484 6 Li s 41 3.662350 3 H s + 148 -3.651573 8 H s 14 -2.421448 1 Li s + 42 -2.007570 3 H s 149 1.997519 8 H s + 150 -1.521318 8 H s 43 1.500685 3 H s + 40 -1.094165 3 H s 147 1.086796 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.374202D+00 + MO Center= 7.1D-02, -1.3D+00, 1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.417574 2 H s 52 3.359602 4 H s + 31 -2.045771 2 H s 51 -2.002000 4 H s + 33 -1.323927 2 H s 53 -1.274560 4 H s + 30 1.174270 2 H s 50 1.148470 4 H s + 98 1.027106 6 Li s 102 -1.013093 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.402163D+00 + MO Center= 1.3D-01, -1.4D+00, 8.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.674048 4 H s 32 3.572256 2 H s + 51 2.071088 4 H s 31 -2.023679 2 H s + 50 -1.184496 4 H s 30 1.158548 2 H s + 97 -0.901712 6 Li pz 33 -0.868616 2 H s + 53 0.857882 4 H s 95 0.856015 6 Li px + + Vector 141 Occ=0.000000D+00 E= 3.219339D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554875 3 H s 148 0.552778 8 H s + 44 0.521785 3 H px 46 0.521853 3 H pz + 151 -0.520899 8 H px 153 -0.521043 8 H pz + 47 -0.387600 3 H px 49 -0.387672 3 H pz + 154 0.387351 8 H px 156 0.387444 8 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541754D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.594443 8 H px 153 -0.594071 8 H pz + 44 0.589001 3 H px 46 -0.588768 3 H pz + 131 -0.498109 7 Li s 73 0.490787 5 Li s + 154 -0.286971 8 H px 156 0.286765 8 H pz + 47 -0.285252 3 H px 49 0.285187 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564251D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.988455 6 Li s 45 -0.841614 3 H py + 152 -0.832759 8 H py 33 -0.676622 2 H s + 53 -0.677777 4 H s 94 0.424757 6 Li s + 48 0.417756 3 H py 155 0.413123 8 H py + 102 -0.387724 6 Li s 73 0.276577 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.711819D+00 + MO Center= 1.1D-01, -1.4D+00, 7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.867346 4 H py 32 0.854640 2 H s + 35 -0.856630 2 H py 52 -0.853487 4 H s + 58 -0.565076 4 H py 38 0.558891 2 H py + 97 -0.309136 6 Li pz 95 0.300856 6 Li px + 68 0.269184 5 Li pz 124 -0.270067 7 Li px + + Vector 145 Occ=0.000000D+00 E= 3.738051D+00 + MO Center= 8.3D-02, -1.4D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.875558 2 H py 32 0.864161 2 H s + 55 -0.862991 4 H py 52 0.849641 4 H s + 38 0.588734 2 H py 58 0.579507 4 H py + 94 -0.442764 6 Li s 53 0.423284 4 H s + 33 0.414259 2 H s 124 -0.405382 7 Li px + + Vector 146 Occ=0.000000D+00 E= 3.813527D+00 + MO Center= 1.0D-02, -1.4D+00, 8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.492541 1 Li s 36 -0.860882 2 H pz + 54 -0.830234 4 H px 39 0.648750 2 H pz + 10 -0.625924 1 Li s 32 -0.627695 2 H s + 57 0.625494 4 H px 52 -0.585225 4 H s + 9 0.574285 1 Li pz 7 0.552612 1 Li px + + Vector 147 Occ=0.000000D+00 E= 3.830825D+00 + MO Center= 1.2D-01, -1.4D+00, 3.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.038916 4 H s 32 1.018111 2 H s + 54 -0.919683 4 H px 36 0.886340 2 H pz + 7 0.815404 1 Li px 9 -0.808303 1 Li pz + 57 0.707697 4 H px 39 -0.682367 2 H pz + 11 -0.421376 1 Li px 13 0.416420 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.832545D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644678 3 H px 46 -0.643722 3 H pz + 151 -0.638916 8 H px 153 0.638023 8 H pz + 47 -0.467588 3 H px 49 0.466881 3 H pz + 154 0.463895 8 H px 156 -0.463258 8 H pz + 131 0.117042 7 Li s 73 -0.111548 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.836459D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.906416 8 H py 45 0.895756 3 H py + 155 0.661184 8 H py 48 -0.654458 3 H py + 98 0.495354 6 Li s 10 -0.305945 1 Li s + 6 -0.290089 1 Li s 14 0.203217 1 Li s + 102 -0.147999 6 Li s 53 -0.125118 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.978720D+00 + MO Center= -2.5D-01, -1.4D+00, 3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.279156 7 Li s 34 -1.018546 2 H px + 65 -0.991672 5 Li s 37 0.923887 2 H px + 56 0.763499 4 H pz 59 -0.694264 4 H pz + 73 0.416936 5 Li s 94 -0.378634 6 Li s + 131 -0.375829 7 Li s 144 -0.332680 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.981009D+00 + MO Center= 4.6D-01, -1.4D+00, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.414682 6 Li s 65 -1.203267 5 Li s + 56 0.957310 4 H pz 59 -0.863281 4 H pz + 123 -0.820428 7 Li s 115 -0.684430 6 Li dyy + 34 0.675582 2 H px 37 -0.608733 2 H px + 14 0.577468 1 Li s 112 -0.539353 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.290535D+00 + MO Center= -3.3D-01, -9.3D-01, -3.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.866880 7 Li s 65 2.838849 5 Li s + 94 2.594340 6 Li s 6 -1.605827 1 Li s + 118 -0.923592 7 Li s 60 -0.913353 5 Li s + 89 -0.783923 6 Li s 144 -0.723344 7 Li dyy + 86 -0.716069 5 Li dyy 146 -0.713764 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.318548D+00 + MO Center= -6.6D-01, -6.2D-01, -6.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.244008 5 Li s 123 -3.229553 7 Li s + 131 -1.214272 7 Li s 73 1.207565 5 Li s + 60 -1.143112 5 Li s 118 1.139685 7 Li s + 61 0.909020 5 Li s 119 -0.906681 7 Li s + 86 -0.836113 5 Li dyy 144 0.832802 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.367860D+00 + MO Center= -6.1D-01, -1.3D+00, -6.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.183815 1 Li s 65 1.546039 5 Li s + 123 1.553648 7 Li s 1 -1.183582 1 Li s + 14 1.120713 1 Li s 94 -1.104426 6 Li s + 102 -0.976750 6 Li s 2 0.968442 1 Li s + 27 -0.812112 1 Li dyy 24 -0.766233 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.407917D+00 + MO Center= 2.5D-01, -1.5D+00, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.061131 6 Li s 6 2.751770 1 Li s + 89 -1.235593 6 Li s 90 1.051274 6 Li s + 1 -0.923244 1 Li s 14 0.797086 1 Li s + 106 -0.784870 6 Li dxx 111 -0.786475 6 Li dzz + 115 -0.782741 6 Li dyy 112 -0.762602 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.015270D+00 + MO Center= 6.0D-01, 3.9D+00, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.600996 3 H s 148 -1.602088 8 H s + 102 -1.247134 6 Li s 47 0.930562 3 H px + 49 0.930748 3 H pz 154 0.930618 8 H px + 156 0.930795 8 H pz 14 0.839821 1 Li s + 44 -0.819080 3 H px 46 -0.819240 3 H pz alpha - beta orbital overlaps @@ -166879,82 +257949,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.749 0.905 0.764 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.745 0.901 0.763 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.902 0.761 0.867 0.938 0.973 0.954 0.743 0.862 0.653 0.520 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.891 0.737 0.850 0.928 0.975 0.951 0.717 0.857 0.463 0.739 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.655 0.683 0.759 0.711 0.625 0.851 0.789 0.889 0.794 0.759 + beta 19 25 22 23 26 24 27 28 30 29 + overlap 0.722 0.719 0.796 0.680 0.607 0.830 0.833 0.890 0.833 0.805 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.828 0.893 0.795 0.887 0.880 0.784 0.822 0.698 0.729 0.972 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.809 0.851 0.767 0.928 0.750 0.851 0.805 0.715 0.706 0.965 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.953 0.767 0.776 0.889 0.824 0.913 0.884 0.717 0.754 0.744 + beta 41 46 44 42 43 45 47 49 48 50 + overlap 0.926 0.719 0.940 0.774 0.786 0.969 0.885 0.762 0.787 0.772 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 57 59 58 60 - overlap 0.894 0.713 0.934 0.923 0.913 0.957 0.795 0.966 0.837 0.952 + beta 51 52 53 55 54 56 57 58 59 60 + overlap 0.914 0.776 0.937 0.944 0.919 0.957 0.922 0.957 0.951 0.959 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.967 0.944 0.962 0.970 0.972 0.986 0.989 0.983 0.983 0.973 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.972 0.953 0.965 0.937 0.949 0.983 0.991 0.982 0.987 0.980 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.976 0.977 0.964 0.963 0.885 0.884 0.981 0.968 0.895 0.977 + beta 71 72 73 74 75 76 78 77 79 80 + overlap 0.980 0.962 0.960 0.971 0.980 0.983 0.985 0.971 0.918 0.978 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 84 88 89 89 90 - overlap 0.971 0.895 0.937 0.697 0.774 0.748 0.830 0.625 0.751 0.914 + beta 81 83 82 85 84 88 87 89 89 90 + overlap 0.946 0.906 0.945 0.764 0.713 0.701 0.664 0.683 0.686 0.917 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.795 0.766 0.830 0.742 0.993 0.946 0.996 0.990 0.856 0.853 + beta 92 91 93 94 95 96 97 98 99 100 + overlap 0.910 0.888 0.911 0.844 0.847 0.947 0.996 0.989 0.891 0.892 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 101 103 104 105 106 107 108 109 110 - overlap 0.976 0.970 0.999 0.999 0.998 0.993 0.974 0.971 1.000 0.989 + beta 101 102 103 104 105 107 106 108 109 110 + overlap 0.997 0.995 0.999 0.999 0.999 0.969 0.994 0.971 1.000 0.998 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.995 0.904 0.746 0.748 0.731 0.583 0.792 0.659 0.753 0.505 + beta 111 113 115 112 114 117 120 118 119 123 + overlap 0.997 0.898 0.792 0.873 0.753 0.679 0.688 0.634 0.873 0.492 alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 123 126 125 127 128 129 130 - overlap 0.677 0.694 0.833 0.649 0.918 0.840 0.985 0.956 0.951 0.999 + beta 116 124 121 122 126 125 127 129 128 130 + overlap 0.754 0.959 0.889 0.528 0.914 0.704 0.984 0.990 0.984 1.000 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.983 0.957 0.982 0.944 0.981 1.000 0.975 0.975 1.000 + overlap 0.997 0.974 0.963 0.973 0.944 0.975 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 151 - overlap 1.000 1.000 1.000 1.000 0.999 0.993 1.000 0.993 0.999 0.709 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.996 1.000 0.996 0.999 0.940 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.709 0.998 1.000 0.989 0.990 1.000 + beta 151 152 153 154 155 156 + overlap 0.940 0.998 1.000 0.986 0.985 1.000 -------------------------- Expectation value of S2: @@ -166964,13 +258034,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.47875995 y = -1.43161730 z = -0.48884147 + x = -0.47924183 y = -1.46273943 z = -0.48452967 moments of inertia (a.u.) ------------------ - 513.966271226549 -19.489804576145 166.896663842662 - -19.489804576145 644.595897032044 -17.546435322037 - 166.896663842662 -17.546435322037 504.594892601734 + 517.616621388459 -15.547317268179 171.137381478598 + -15.547317268179 646.310570495766 -14.216093897017 + 171.137381478598 -14.216093897017 511.183766059890 Multipole analysis of the density --------------------------------- @@ -166979,20 +258049,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.325696 4.166042 1.243591 -5.083937 - 1 0 1 0 -1.589032 7.075431 5.738933 -14.403397 - 1 0 0 1 0.376820 4.308196 1.254979 -5.186356 + 1 1 0 0 0.353103 4.215842 1.226346 -5.089085 + 1 0 1 0 -1.739028 7.107789 5.889085 -14.735902 + 1 0 0 1 0.336928 4.231079 1.246138 -5.140289 - 2 2 0 0 2.659783 -82.586822 -60.696794 145.943399 - 2 1 1 0 -0.283074 -15.489490 -11.580429 26.786845 - 2 1 0 1 -14.802145 27.368797 29.137216 -71.308157 - 2 0 2 0 -11.564983 -97.399145 -89.266669 175.100831 - 2 0 1 1 -0.447626 -15.354899 -11.316465 26.223738 - 2 0 0 2 2.952228 -85.041759 -62.130790 150.124777 + 2 2 0 0 2.965285 -82.923451 -60.886825 146.775561 + 2 1 1 0 -0.464653 -14.710323 -10.979581 25.225251 + 2 1 0 1 -15.437475 27.957296 29.749125 -73.143895 + 2 0 2 0 -11.438898 -100.175851 -92.597960 181.334913 + 2 0 1 1 -0.542332 -14.585393 -10.914841 24.957902 + 2 0 0 2 3.413630 -84.310818 -62.081558 149.806006 Line search: - step= 1.00 grad=-1.4D-04 hess= 5.6D-05 energy= -29.707697 mode=downhill - new step= 1.25 predicted energy= -29.707700 + step= 1.00 grad=-2.8D-04 hess= 3.7D-05 energy= -29.707867 mode=downhill + new step= 3.68 predicted energy= -29.708138 -------- Step 38 @@ -167006,14 +258076,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.99459429 -1.68966328 -0.99460746 - 2 h 1.0000 -1.04112437 -1.39525866 1.19889782 - 3 h 1.0000 0.31249887 3.82612955 0.32763647 - 4 h 1.0000 1.19621485 -1.37409267 -1.03239941 - 5 li 3.0000 1.41768603 -0.53868774 -2.92966817 - 6 li 3.0000 1.10314740 -1.36906999 1.07795719 - 7 li 3.0000 -2.87597827 -0.56245306 1.46553940 - 8 h 1.0000 0.90689627 3.81328795 0.91560365 + 1 li 3.0000 -1.07440876 -1.53911268 -1.06563299 + 2 h 1.0000 -1.04371544 -1.50383417 1.18869642 + 3 h 1.0000 0.34002199 4.14110478 0.35334545 + 4 h 1.0000 1.17002150 -1.48054813 -1.05220721 + 5 li 3.0000 1.58306100 -0.72787628 -2.95333408 + 6 li 3.0000 1.03086559 -1.51411975 0.99800183 + 7 li 3.0000 -2.90856480 -0.75163470 1.61856346 + 8 h 1.0000 0.92746542 4.08621303 0.94152659 Atomic Mass ----------- @@ -167022,13 +258092,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.1565212187 + Effective nuclear repulsion energy (a.u.) 15.9416351896 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -5.0545101234 -14.3799758031 -5.1638626220 + -5.1274832074 -15.7892175435 -5.2455846963 NWChem DFT Module @@ -167062,9 +258132,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -167077,8 +258147,8 @@ task dft frequencies numerical Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 Grid pruning is: on Number of quadrature shells: 376 Spatial weights used: Erf1 @@ -167088,7 +258158,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -167100,1973 +258170,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2513.5 - Time prior to 1st pass: 2513.5 + Time after variat. SCF: 180.7 + Time prior to 1st pass: 180.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7076976592 -4.59D+01 6.31D-05 1.73D-06 2517.3 - 4.00D-05 1.47D-06 - d= 0,ls=0.0,diis 2 -29.7076997137 -2.05D-06 7.17D-05 4.13D-07 2521.2 - 1.12D-05 2.67D-07 - d= 0,ls=0.0,diis 3 -29.7076996060 1.08D-07 4.07D-05 2.66D-07 2525.0 - 4.29D-06 1.23D-07 - d= 0,ls=0.0,diis 4 -29.7076996581 -5.21D-08 2.16D-05 2.45D-07 2528.8 - 2.35D-06 9.51D-08 - d= 0,ls=0.0,diis 5 -29.7077003523 -6.94D-07 4.87D-06 6.43D-09 2532.6 - 1.04D-06 3.02D-09 + d= 0,ls=0.0,diis 1 -29.7078197637 -4.56D+01 6.35D-04 1.83D-04 181.0 + 3.72D-04 1.59D-04 + d= 0,ls=0.0,diis 2 -29.7080428697 -2.23D-04 7.96D-04 2.34D-05 181.2 + 8.85D-05 1.36D-05 + d= 0,ls=0.0,diis 3 -29.7080152592 2.76D-05 3.80D-04 2.24D-05 181.4 + 3.83D-05 1.05D-05 + d= 0,ls=0.0,diis 4 -29.7079902348 2.50D-05 2.31D-04 2.93D-05 181.6 + 2.22D-05 1.07D-05 + d= 0,ls=0.0,diis 5 -29.7080757631 -8.55D-05 4.31D-05 9.55D-07 181.9 + 8.43D-06 3.35D-07 + d= 0,ls=0.0,diis 6 -29.7080775217 -1.76D-06 3.89D-05 1.84D-07 182.1 + 3.46D-06 3.36D-08 + d= 0,ls=0.0,diis 7 -29.7080778132 -2.92D-07 1.54D-05 3.97D-08 182.3 + 1.25D-06 3.72D-09 + d= 0,ls=0.0,diis 8 -29.7080778685 -5.53D-08 6.40D-06 8.49D-09 182.5 + 1.29D-06 1.06D-09 - Total DFT energy = -29.707700352335 - One electron energy = -71.097505476654 - Coulomb energy = 31.066265570865 - Exchange-Corr. energy = -5.832981665269 - Nuclear repulsion energy = 16.156521218723 + Total DFT energy = -29.708077868514 + One electron energy = -70.674614863345 + Coulomb energy = 30.858176597340 + Exchange-Corr. energy = -5.833274792066 + Nuclear repulsion energy = 15.941635189556 - Numeric. integr. density = 14.999997625770 + Numeric. integr. density = 15.000001860694 - Total iterative time = 19.1s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782404D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.784368D+00 + MO Center= 1.6D+00, -7.3D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587375 5 Li s 61 0.435949 5 Li s + 60 0.587390 5 Li s 61 0.435827 5 Li s + 65 0.091039 5 Li s 73 -0.060796 5 Li s + 88 -0.038237 5 Li dzz 83 -0.037321 5 Li dxx + 86 -0.035645 5 Li dyy 131 0.031180 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782114D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.783560D+00 + MO Center= -2.9D+00, -7.5D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587310 7 Li s 119 0.435955 7 Li s + 118 0.587349 7 Li s 119 0.435877 7 Li s + 123 0.090316 7 Li s 131 -0.061469 7 Li s + 141 -0.038077 7 Li dxx 146 -0.037262 7 Li dzz + 144 -0.035467 7 Li dyy 73 0.031349 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.773775D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.767942D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587352 6 Li s 90 0.435291 6 Li s + 89 0.587282 6 Li s 90 0.435167 6 Li s + 94 0.078626 6 Li s 117 -0.040994 6 Li dzz + 112 -0.040708 6 Li dxx 115 -0.034840 6 Li dyy + 102 -0.032181 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.749096D+00 - MO Center= -9.9D-01, -1.7D+00, -9.9D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752059D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588072 1 Li s 2 0.431148 1 Li s + 1 0.588164 1 Li s 2 0.430579 1 Li s + 6 0.113384 1 Li s 24 -0.050662 1 Li dxx + 29 -0.050649 1 Li dzz 14 -0.048237 1 Li s + 27 -0.044409 1 Li dyy 10 0.030096 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.506749D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.448075D-01 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246518 3 H s 148 0.246357 8 H s - 42 0.192649 3 H s 149 0.189607 8 H s - 40 0.182346 3 H s 147 0.182479 8 H s + 41 0.246647 3 H s 148 0.246500 8 H s + 42 0.190182 3 H s 149 0.188127 8 H s + 40 0.182574 3 H s 147 0.182683 8 H s + 98 0.038871 6 Li s 10 -0.038509 1 Li s + 102 0.030169 6 Li s 14 -0.027886 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.921356D-01 - MO Center= -3.7D-02, -1.3D+00, 5.9D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.926626D-01 + MO Center= -5.2D-03, -1.4D+00, -5.7D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265560 2 H s 52 0.254932 4 H s - 94 0.237292 6 Li s 6 0.195032 1 Li s - 31 0.172545 2 H s 51 0.164684 4 H s + 52 0.274159 4 H s 32 0.269929 2 H s + 94 0.227361 6 Li s 6 0.196491 1 Li s + 31 0.168501 2 H s 51 0.169020 4 H s + 30 0.113361 2 H s 50 0.113699 4 H s + 123 0.104240 7 Li s 65 0.102347 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.637056D-01 - MO Center= 4.7D-02, -1.3D+00, -3.6D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652749D-01 + MO Center= -1.0D-02, -1.4D+00, -1.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.325166 4 H s 32 0.312593 2 H s - 51 -0.191314 4 H s 31 0.184761 2 H s - 65 -0.154394 5 Li s 123 0.152332 7 Li s + 52 -0.325624 4 H s 32 0.323236 2 H s + 31 0.187777 2 H s 51 -0.187394 4 H s + 123 0.148369 7 Li s 65 -0.145241 5 Li s + 30 0.123037 2 H s 50 -0.122780 4 H s + 131 -0.079575 7 Li s 73 0.078944 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.644877D-01 - MO Center= -1.5D+00, -7.2D-01, -1.5D+00, r^2= 9.8D+00 + Vector 8 Occ=1.000000D+00 E=-1.639993D-01 + MO Center= -1.5D+00, -7.3D-01, -1.5D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.333273 1 Li s 102 -0.299018 6 Li s - 65 0.231915 5 Li s 123 0.220011 7 Li s - 98 -0.207963 6 Li s 6 0.203215 1 Li s - 14 0.184126 1 Li s 69 0.153514 5 Li s - 94 -0.153440 6 Li s 127 0.150459 7 Li s + 10 0.299219 1 Li s 102 -0.258903 6 Li s + 65 0.225475 5 Li s 123 0.219060 7 Li s + 6 0.217933 1 Li s 98 -0.203900 6 Li s + 69 0.175061 5 Li s 127 0.171882 7 Li s + 7 -0.137421 1 Li px 9 -0.134745 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.452259D-01 - MO Center= -1.5D+00, -3.2D-01, -1.3D+00, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.473388D-01 + MO Center= -1.3D+00, -4.7D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.519851 7 Li s 73 0.509553 5 Li s - 127 -0.321678 7 Li s 123 -0.317915 7 Li s - 65 0.310568 5 Li s 69 0.306311 5 Li s - 124 0.168917 7 Li px 68 -0.163332 5 Li pz - 17 0.153353 1 Li pz + 73 0.455516 5 Li s 131 -0.454892 7 Li s + 65 0.314481 5 Li s 123 -0.310089 7 Li s + 69 0.290075 5 Li s 127 -0.286496 7 Li s + 68 -0.169689 5 Li pz 124 0.169202 7 Li px + 17 0.148496 1 Li pz 15 -0.146126 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.314350D-01 - MO Center= 5.3D-01, -4.7D-01, 5.9D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.327230D-01 + MO Center= 4.3D-01, -6.6D-01, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.778808 6 Li s 14 -0.358010 1 Li s - 127 0.334707 7 Li s 69 0.327449 5 Li s - 94 0.261640 6 Li s 10 -0.260210 1 Li s - 6 -0.242655 1 Li s 98 0.208047 6 Li s - 101 0.161102 6 Li pz 99 0.152472 6 Li px + 102 -0.696952 6 Li s 14 0.689020 1 Li s + 127 -0.350468 7 Li s 10 0.348695 1 Li s + 69 -0.343008 5 Li s 98 -0.322044 6 Li s + 6 0.247295 1 Li s 94 -0.214336 6 Li s + 123 -0.159219 7 Li s 65 -0.155803 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.211655D-01 - MO Center= -2.0D-01, -2.4D+00, -1.9D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.209292D-01 + MO Center= -4.1D-01, -2.1D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.723597 1 Li s 73 -0.933529 5 Li s - 131 -0.883522 7 Li s 98 0.440201 6 Li s - 102 0.337790 6 Li s 16 0.201575 1 Li py - 76 -0.183085 5 Li pz 132 -0.172788 7 Li px - 53 -0.160578 4 H s 100 -0.160068 6 Li py + 14 0.855443 1 Li s 98 0.357262 6 Li s + 73 -0.333963 5 Li s 131 -0.329763 7 Li s + 100 -0.211163 6 Li py 129 -0.152267 7 Li py + 71 -0.150833 5 Li py 8 -0.139730 1 Li py + 124 -0.123448 7 Li px 67 -0.122630 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.157787D-01 - MO Center= 4.2D-01, -7.3D-01, 3.7D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.173010D-01 + MO Center= 6.5D-01, -1.0D+00, 6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.448103 6 Li s 73 -0.673154 5 Li s - 131 -0.583451 7 Li s 10 0.347706 1 Li s - 101 0.286486 6 Li pz 99 0.273424 6 Li px - 94 0.251744 6 Li s 103 -0.191367 6 Li px - 105 -0.190048 6 Li pz 43 -0.180811 3 H s + 102 1.590766 6 Li s 73 -0.901309 5 Li s + 131 -0.891792 7 Li s 98 0.401182 6 Li s + 14 0.359233 1 Li s 10 0.267244 1 Li s + 99 0.232107 6 Li px 101 0.227242 6 Li pz + 94 0.224804 6 Li s 53 -0.223374 4 H s - Vector 13 Occ=0.000000D+00 E=-1.122737D-01 - MO Center= 2.7D-01, -4.8D-01, 2.4D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.137184D-01 + MO Center= 2.3D-01, -7.6D-01, 2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.066145 7 Li s 73 1.995378 5 Li s - 17 0.709396 1 Li pz 15 -0.696603 1 Li px - 33 0.444428 2 H s 53 -0.441299 4 H s - 130 -0.328255 7 Li pz 70 0.316532 5 Li px - 132 -0.314043 7 Li px 76 0.303486 5 Li pz + 131 -1.949536 7 Li s 73 1.935131 5 Li s + 17 0.730586 1 Li pz 15 -0.719220 1 Li px + 33 0.416636 2 H s 53 -0.414393 4 H s + 130 -0.335546 7 Li pz 70 0.330188 5 Li px + 101 -0.302586 6 Li pz 99 0.297112 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.571646D-02 - MO Center= -6.6D-01, -1.5D+00, -6.5D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.742017D-02 + MO Center= -7.0D-01, -1.4D+00, -7.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.423584 7 Li py 71 0.410074 5 Li py - 131 -0.300542 7 Li s 73 0.297261 5 Li s - 15 -0.218314 1 Li px 17 0.217130 1 Li pz - 133 -0.181843 7 Li py 75 0.176611 5 Li py - 67 0.156566 5 Li py 101 0.155959 6 Li pz + 129 -0.416766 7 Li py 71 0.413031 5 Li py + 131 -0.395408 7 Li s 73 0.376900 5 Li s + 17 0.241385 1 Li pz 15 -0.239139 1 Li px + 75 0.175258 5 Li py 133 -0.174416 7 Li py + 67 0.169030 5 Li py 125 -0.165363 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.060160D-02 - MO Center= 6.2D-01, -7.3D-01, 5.7D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-8.880825D-02 + MO Center= 6.9D-01, -9.8D-01, 6.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.582731 1 Li s 102 -2.463332 6 Li s - 100 -0.617984 6 Li py 43 0.592623 3 H s - 150 -0.574328 8 H s 104 -0.513954 6 Li py - 15 0.456321 1 Li px 17 0.432369 1 Li pz - 103 0.386664 6 Li px 105 0.385348 6 Li pz + 14 3.021954 1 Li s 102 -2.385159 6 Li s + 100 -0.717540 6 Li py 104 -0.616067 6 Li py + 43 0.554673 3 H s 150 -0.553348 8 H s + 15 0.483462 1 Li px 17 0.458469 1 Li pz + 103 0.375108 6 Li px 105 0.367350 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.243904D-02 - MO Center= -7.7D-03, -5.7D-01, -3.3D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.240565D-02 + MO Center= 2.2D-01, -1.1D+00, 1.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -0.545006 6 Li s 53 -0.539600 4 H s - 14 0.530955 1 Li s 33 -0.526895 2 H s - 73 0.522560 5 Li s 131 0.492578 7 Li s - 102 -0.489717 6 Li s 128 0.381278 7 Li px - 72 0.369260 5 Li pz 100 -0.313460 6 Li py + 102 0.841165 6 Li s 73 -0.731530 5 Li s + 131 -0.693000 7 Li s 53 0.681625 4 H s + 33 0.649186 2 H s 72 -0.459109 5 Li pz + 128 -0.460809 7 Li px 100 0.390666 6 Li py + 76 -0.354756 5 Li pz 14 -0.348233 1 Li s - Vector 17 Occ=0.000000D+00 E=-7.850801D-02 - MO Center= -2.1D-01, -1.2D-01, -3.1D-01, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.813365D-02 + MO Center= -5.5D-01, 7.6D-02, -6.8D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.819477 7 Li s 69 0.779376 5 Li s - 53 -0.730692 4 H s 14 -0.691747 1 Li s - 33 -0.634856 2 H s 104 -0.608030 6 Li py - 16 0.598788 1 Li py 12 0.590374 1 Li py - 150 -0.521859 8 H s 72 0.471718 5 Li pz + 14 2.518809 1 Li s 102 -0.879445 6 Li s + 69 -0.808095 5 Li s 127 -0.787492 7 Li s + 12 -0.646225 1 Li py 17 0.558368 1 Li pz + 16 -0.533351 1 Li py 15 0.518189 1 Li px + 53 0.518660 4 H s 104 0.463956 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.595699D-02 - MO Center= 6.9D-01, -9.9D-01, 7.8D-01, r^2= 3.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.703790D-02 + MO Center= 6.7D-01, -1.2D+00, 8.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.538128 2 H s 53 -1.433763 4 H s - 101 -0.755055 6 Li pz 99 0.750227 6 Li px - 131 0.638349 7 Li s 105 -0.630651 6 Li pz - 103 0.622867 6 Li px 73 -0.527423 5 Li s - 128 -0.524823 7 Li px 72 0.465958 5 Li pz + 33 1.659845 2 H s 53 -1.565614 4 H s + 131 0.970753 7 Li s 73 -0.899450 5 Li s + 101 -0.768768 6 Li pz 99 0.744783 6 Li px + 103 0.543633 6 Li px 128 -0.530258 7 Li px + 15 0.518595 1 Li px 105 -0.520732 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.181485D-02 - MO Center= -5.2D-01, -1.5D+00, -4.3D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.157893D-02 + MO Center= -1.4D+00, -7.4D-01, -1.4D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.976591 1 Li s 102 -6.975806 6 Li s - 98 1.049522 6 Li s 103 0.970700 6 Li px - 105 0.940205 6 Li pz 131 -0.880247 7 Li s - 73 -0.810992 5 Li s 17 0.779712 1 Li pz - 15 0.774781 1 Li px 53 -0.700552 4 H s + 102 7.846741 6 Li s 14 -4.756406 1 Li s + 73 -1.909776 5 Li s 131 -1.781903 7 Li s + 103 -1.191408 6 Li px 105 -1.185038 6 Li pz + 150 0.800096 8 H s 43 -0.703605 3 H s + 17 -0.487321 1 Li pz 15 -0.455212 1 Li px - Vector 20 Occ=0.000000D+00 E=-7.057691D-02 - MO Center= -1.5D+00, -9.7D-03, -1.4D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.106761D-02 + MO Center= -7.8D-01, -1.5D+00, -7.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.502951 1 Li s 131 -4.729883 7 Li s - 73 -4.543055 5 Li s 102 3.023216 6 Li s - 53 -0.911704 4 H s 132 -0.861400 7 Li px - 33 -0.852469 2 H s 43 -0.843997 3 H s - 76 -0.835487 5 Li pz 104 0.778792 6 Li py + 14 7.605112 1 Li s 73 -3.539649 5 Li s + 131 -3.549902 7 Li s 53 -1.358007 4 H s + 98 1.311750 6 Li s 33 -1.291204 2 H s + 15 0.965196 1 Li px 17 0.936230 1 Li pz + 10 -0.820315 1 Li s 132 -0.703617 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.731712D-02 - MO Center= 3.3D-01, -2.0D+00, 5.9D-01, r^2= 4.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.712564D-02 + MO Center= 1.1D+00, -1.6D+00, 2.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.929166 6 Li s 98 -1.027436 6 Li s - 73 -0.708517 5 Li s 150 0.641412 8 H s - 13 0.616717 1 Li pz 127 -0.604188 7 Li s - 11 0.594048 1 Li px 76 -0.568873 5 Li pz - 43 -0.552545 3 H s 15 0.538323 1 Li px + 102 2.794250 6 Li s 14 -2.237082 1 Li s + 98 -1.240031 6 Li s 73 1.036953 5 Li s + 69 -0.859133 5 Li s 10 0.758718 1 Li s + 150 0.582624 8 H s 127 -0.555364 7 Li s + 11 0.539466 1 Li px 12 0.541132 1 Li py - Vector 22 Occ=0.000000D+00 E=-6.618762D-02 - MO Center= -1.8D+00, 1.3D+00, -2.2D+00, r^2= 5.5D+01 + Vector 22 Occ=0.000000D+00 E=-6.695673D-02 + MO Center= -2.3D+00, 1.1D+00, -1.5D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.054243 5 Li s 131 -2.980427 7 Li s - 69 -1.344092 5 Li s 127 1.254979 7 Li s - 74 -0.534511 5 Li px 134 0.470778 7 Li pz - 132 -0.371755 7 Li px 11 0.356880 1 Li px - 76 0.340855 5 Li pz 103 -0.334269 6 Li px + 131 -4.429796 7 Li s 73 4.253703 5 Li s + 127 1.284919 7 Li s 69 -1.103232 5 Li s + 134 0.712089 7 Li pz 15 -0.640150 1 Li px + 74 -0.595365 5 Li px 17 0.585188 1 Li pz + 76 0.526236 5 Li pz 105 0.489772 6 Li pz - Vector 23 Occ=0.000000D+00 E=-6.286180D-02 - MO Center= -4.4D-01, -6.4D-02, -3.9D-01, r^2= 4.9D+01 + Vector 23 Occ=0.000000D+00 E=-6.222291D-02 + MO Center= -2.9D-01, -3.7D-01, -3.6D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.432599 6 Li px 105 -1.417816 6 Li pz - 73 -1.153231 5 Li s 76 -1.091537 5 Li pz - 134 1.070506 7 Li pz 132 1.010712 7 Li px - 74 -0.945283 5 Li px 17 0.934101 1 Li pz - 15 -0.906809 1 Li px 99 0.766698 6 Li px + 73 1.952015 5 Li s 131 -1.940538 7 Li s + 103 -1.541277 6 Li px 105 1.547198 6 Li pz + 132 -1.075909 7 Li px 76 1.063584 5 Li pz + 74 0.950648 5 Li px 134 -0.925941 7 Li pz + 13 -0.908990 1 Li pz 11 0.889067 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.074007D-02 - MO Center= -1.0D+00, 5.7D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.102586D-02 + MO Center= -1.1D+00, 4.8D-01, -1.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.378363 1 Li s 131 -5.839102 7 Li s - 73 -5.608512 5 Li s 10 3.232289 1 Li s - 102 1.942428 6 Li s 132 -1.696996 7 Li px - 76 -1.598422 5 Li pz 74 1.475931 5 Li px - 134 1.478705 7 Li pz 127 -1.127419 7 Li s + 14 4.006226 1 Li s 10 2.975121 1 Li s + 73 -2.943853 5 Li s 131 -2.926597 7 Li s + 102 1.466703 6 Li s 98 1.215267 6 Li s + 76 -1.128398 5 Li pz 132 -1.119634 7 Li px + 134 0.988814 7 Li pz 74 0.966681 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.801352D-02 - MO Center= -6.3D-01, -1.6D+00, -5.9D-01, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-5.807391D-02 + MO Center= -6.6D-01, -1.7D+00, -6.4D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.183855 1 Li s 131 -6.935294 7 Li s - 73 -6.853565 5 Li s 102 6.422944 6 Li s - 17 -1.895820 1 Li pz 15 -1.871038 1 Li px - 74 1.497818 5 Li px 134 1.472892 7 Li pz - 16 1.235844 1 Li py 132 -0.933676 7 Li px + 102 5.384443 6 Li s 73 -3.739560 5 Li s + 131 -3.745653 7 Li s 14 1.977151 1 Li s + 15 -1.802943 1 Li px 17 -1.804941 1 Li pz + 74 0.915675 5 Li px 134 0.899820 7 Li pz + 98 -0.712259 6 Li s 10 0.634953 1 Li s - Vector 26 Occ=0.000000D+00 E=-5.464203D-02 - MO Center= 3.2D-01, -3.8D-01, 3.8D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.454017D-02 + MO Center= -8.0D-01, -2.7D+00, -8.8D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.531193 6 Li s 14 -14.599104 1 Li s - 131 -4.686042 7 Li s 105 -4.322296 6 Li pz - 103 -4.111836 6 Li px 73 -4.015025 5 Li s - 15 -3.815258 1 Li px 10 -3.060400 1 Li s - 17 -3.055435 1 Li pz 98 2.654276 6 Li s + 17 -2.003299 1 Li pz 15 1.901538 1 Li px + 103 -1.608632 6 Li px 105 1.504482 6 Li pz + 127 -1.065448 7 Li s 69 1.049034 5 Li s + 75 -0.868212 5 Li py 133 0.828291 7 Li py + 134 -0.753289 7 Li pz 74 0.723193 5 Li px - Vector 27 Occ=0.000000D+00 E=-5.415190D-02 - MO Center= -9.3D-01, -3.2D+00, -1.1D+00, r^2= 5.4D+01 + Vector 27 Occ=0.000000D+00 E=-5.439123D-02 + MO Center= 9.9D-02, -9.6D-03, 1.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.283304 1 Li pz 73 3.850457 5 Li s - 15 -3.785244 1 Li px 131 -3.379681 7 Li s - 103 1.982054 6 Li px 102 -1.575359 6 Li s - 105 -1.436595 6 Li pz 14 1.082395 1 Li s - 74 -1.048472 5 Li px 134 1.017191 7 Li pz + 102 25.855880 6 Li s 14 -18.145038 1 Li s + 103 -4.382589 6 Li px 105 -4.401605 6 Li pz + 131 -3.954569 7 Li s 15 -3.923317 1 Li px + 73 -3.759577 5 Li s 17 -3.611768 1 Li pz + 98 3.256733 6 Li s 10 -2.961593 1 Li s - Vector 28 Occ=0.000000D+00 E=-5.096839D-02 - MO Center= 1.4D-02, -1.5D+00, -1.2D-01, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.077700D-02 + MO Center= -2.2D-01, -1.6D+00, -2.2D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.403283 1 Li pz 73 -5.255788 5 Li s - 15 5.068207 1 Li px 131 4.943468 7 Li s - 75 1.660776 5 Li py 133 -1.663103 7 Li py - 103 -1.539158 6 Li px 105 1.321326 6 Li pz - 132 -1.035538 7 Li px 76 0.998159 5 Li pz + 17 -6.533568 1 Li pz 15 6.245637 1 Li px + 73 -5.026556 5 Li s 131 4.969591 7 Li s + 103 -2.451307 6 Li px 105 2.317380 6 Li pz + 132 -1.620952 7 Li px 76 1.571788 5 Li pz + 133 -1.122527 7 Li py 75 1.111932 5 Li py - Vector 29 Occ=0.000000D+00 E=-4.732753D-02 - MO Center= -9.8D-02, -1.3D+00, -1.5D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.573004D-02 + MO Center= 1.5D-01, -1.8D+00, 1.1D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.417214 6 Li s 131 -5.673095 7 Li s - 73 -5.513207 5 Li s 132 -2.015013 7 Li px - 76 -1.991320 5 Li pz 103 -1.735273 6 Li px - 98 1.688197 6 Li s 105 -1.664990 6 Li pz - 104 -1.279434 6 Li py 16 1.035331 1 Li py + 102 13.194247 6 Li s 131 -4.427463 7 Li s + 73 -4.386304 5 Li s 14 -4.357886 1 Li s + 98 2.166049 6 Li s 103 -1.863907 6 Li px + 105 -1.818172 6 Li pz 76 -1.734661 5 Li pz + 132 -1.738874 7 Li px 104 -1.530643 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.423637D-02 - MO Center= -7.8D-01, -2.0D+00, -7.7D-01, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.269404D-02 + MO Center= -9.1D-01, -1.0D+00, -9.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.390068 1 Li s 102 -14.282996 6 Li s - 73 -9.404912 5 Li s 131 -9.016486 7 Li s - 16 5.851379 1 Li py 15 3.982952 1 Li px - 17 3.776229 1 Li pz 103 2.384119 6 Li px - 105 2.326476 6 Li pz 10 2.162630 1 Li s + 14 38.841805 1 Li s 73 -14.051515 5 Li s + 131 -13.971014 7 Li s 102 -10.258622 6 Li s + 16 5.981211 1 Li py 15 3.684427 1 Li px + 17 3.574245 1 Li pz 134 2.646559 7 Li pz + 74 2.604641 5 Li px 76 -2.433921 5 Li pz - Vector 31 Occ=0.000000D+00 E=-3.754293D-02 - MO Center= 3.4D-01, -1.4D+00, -3.5D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.857957D-02 + MO Center= -3.1D-02, -1.3D+00, -3.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.885057 6 Li s 14 -6.520323 1 Li s - 131 -5.139468 7 Li s 132 -2.585497 7 Li px - 104 2.528800 6 Li py 17 2.332441 1 Li pz - 16 -2.136918 1 Li py 74 -1.948453 5 Li px - 76 -1.909447 5 Li pz 98 -1.438218 6 Li s + 14 5.673815 1 Li s 73 -2.238047 5 Li s + 74 2.248864 5 Li px 134 2.145177 7 Li pz + 17 -2.075622 1 Li pz 104 -2.012104 6 Li py + 15 -1.806893 1 Li px 131 -1.757805 7 Li s + 16 1.585069 1 Li py 98 1.581380 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.698804D-02 - MO Center= -5.9D-01, -1.7D+00, -4.6D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.482068D-02 + MO Center= -4.4D-01, -1.6D+00, -3.7D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.316645 7 Li s 73 42.681883 5 Li s - 17 18.123279 1 Li pz 15 -17.973549 1 Li px - 134 7.021811 7 Li pz 74 -6.441724 5 Li px - 75 -5.106579 5 Li py 133 5.091257 7 Li py - 76 4.708442 5 Li pz 132 -4.348403 7 Li px + 73 53.378021 5 Li s 131 -52.232129 7 Li s + 15 -24.153793 1 Li px 17 23.988155 1 Li pz + 74 -9.337524 5 Li px 134 9.301375 7 Li pz + 76 4.875106 5 Li pz 75 -4.632253 5 Li py + 133 4.445562 7 Li py 132 -4.410843 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.366927D-02 - MO Center= -4.2D-01, -1.8D+00, -8.8D-01, r^2= 8.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.414172D-02 + MO Center= -4.9D-01, -2.0D+00, -6.2D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.878034 1 Li s 73 -30.207757 5 Li s - 131 -28.026639 7 Li s 102 -10.495185 6 Li s - 16 6.703514 1 Li py 74 6.157885 5 Li px - 134 5.717923 7 Li pz 76 -4.915888 5 Li pz - 132 -4.536222 7 Li px 15 3.990066 1 Li px + 14 63.370038 1 Li s 131 -29.011185 7 Li s + 73 -26.113879 5 Li s 102 -7.623214 6 Li s + 134 5.642068 7 Li pz 17 5.135825 1 Li pz + 74 5.052208 5 Li px 76 -4.985286 5 Li pz + 132 -4.998892 7 Li px 10 4.278839 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.292026D-02 - MO Center= 1.6D+00, -1.4D+00, 1.8D+00, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.241740D-02 + MO Center= 4.3D-01, -7.5D-01, -2.5D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.004734 6 Li px 105 -3.959093 6 Li pz - 131 -3.714065 7 Li s 17 3.310164 1 Li pz - 134 3.149593 7 Li pz 14 2.963345 1 Li s - 15 -2.971100 1 Li px 74 -2.650259 5 Li px - 33 -1.490404 2 H s 53 1.364977 4 H s + 73 37.096829 5 Li s 131 -36.170697 7 Li s + 17 15.310377 1 Li pz 15 -14.297994 1 Li px + 74 -6.909997 5 Li px 134 6.518190 7 Li pz + 76 5.381966 5 Li pz 132 -5.054779 7 Li px + 133 3.095710 7 Li py 75 -3.075340 5 Li py - Vector 35 Occ=0.000000D+00 E=-2.962845D-02 - MO Center= -4.2D-01, -8.5D-01, -1.2D+00, r^2= 7.0D+01 + Vector 35 Occ=0.000000D+00 E=-3.151575D-02 + MO Center= -1.5D+00, -8.4D-01, -5.3D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.320886 1 Li s 102 -40.917431 6 Li s - 131 -10.456522 7 Li s 17 10.358986 1 Li pz - 73 10.147203 5 Li s 105 7.941190 6 Li pz - 103 6.005607 6 Li px 15 4.152540 1 Li px - 76 2.381698 5 Li pz 10 2.114980 1 Li s + 102 23.726075 6 Li s 131 -13.603235 7 Li s + 73 -6.611409 5 Li s 15 -4.677226 1 Li px + 103 -4.085528 6 Li px 105 -3.674344 6 Li pz + 14 -3.138566 1 Li s 134 3.072183 7 Li pz + 132 -2.908146 7 Li px 17 -2.198638 1 Li pz - Vector 36 Occ=0.000000D+00 E=-2.917562D-02 - MO Center= -2.0D+00, 1.2D-01, -1.1D+00, r^2= 8.4D+01 + Vector 36 Occ=0.000000D+00 E=-3.074408D-02 + MO Center= 6.3D-02, -1.4D+00, -3.7D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.053366 7 Li s 73 33.263993 5 Li s - 102 12.545927 6 Li s 15 -11.969688 1 Li px - 14 -10.780922 1 Li s 17 8.194777 1 Li pz - 132 -7.083833 7 Li px 76 6.522407 5 Li pz - 103 -5.703511 6 Li px 134 4.099811 7 Li pz + 131 -23.545941 7 Li s 73 23.140400 5 Li s + 105 6.283062 6 Li pz 103 -5.961741 6 Li px + 17 5.585507 1 Li pz 15 -5.106988 1 Li px + 132 -5.052043 7 Li px 76 5.011206 5 Li pz + 75 -2.070917 5 Li py 133 2.020068 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.610740D-02 - MO Center= 5.5D-01, -1.9D-01, 8.3D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.727627D-02 + MO Center= -2.6D-01, -4.6D-01, -1.3D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.164313 6 Li s 14 -11.098654 1 Li s - 10 7.953347 1 Li s 73 -6.531113 5 Li s - 131 -4.896700 7 Li s 105 -4.344942 6 Li pz - 103 -4.247858 6 Li px 127 -3.377415 7 Li s - 69 -3.118242 5 Li s 98 -3.092012 6 Li s + 14 50.555081 1 Li s 102 -39.596601 6 Li s + 17 7.152122 1 Li pz 103 6.781290 6 Li px + 15 6.681188 1 Li px 105 6.594787 6 Li pz + 131 -5.843324 7 Li s 10 -4.615488 1 Li s + 73 -4.212452 5 Li s 134 2.078679 7 Li pz - Vector 38 Occ=0.000000D+00 E=-2.235142D-02 - MO Center= 3.3D-01, 2.2D-01, 3.5D-01, r^2= 4.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.283032D-02 + MO Center= 2.2D+00, -1.4D+00, 2.2D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.142809 6 Li s 73 -11.698153 5 Li s - 131 -11.192802 7 Li s 98 6.579140 6 Li s - 14 5.694376 1 Li s 10 -5.318178 1 Li s - 76 -2.971165 5 Li pz 101 -2.917423 6 Li pz - 99 -2.888133 6 Li px 132 -2.826354 7 Li px + 14 16.354343 1 Li s 131 -11.725592 7 Li s + 73 -11.357563 5 Li s 98 -7.948372 6 Li s + 102 7.619015 6 Li s 53 4.095298 4 H s + 33 3.965779 2 H s 16 3.306519 1 Li py + 10 2.908482 1 Li s 105 -2.797152 6 Li pz - Vector 39 Occ=0.000000D+00 E=-2.179960D-02 - MO Center= -4.7D-01, -1.2D+00, -3.1D-01, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.134100D-02 + MO Center= -7.9D-01, 7.2D-01, -8.1D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.343638 1 Li s 73 -17.970667 5 Li s - 131 -17.621305 7 Li s 102 10.303192 6 Li s - 16 4.646936 1 Li py 10 -3.861120 1 Li s - 53 3.876291 4 H s 33 3.820413 2 H s - 76 -3.684927 5 Li pz 132 -3.538163 7 Li px + 102 29.977965 6 Li s 73 -19.804497 5 Li s + 131 -18.820333 7 Li s 14 9.157735 1 Li s + 10 -6.757143 1 Li s 76 -4.705194 5 Li pz + 105 -4.649920 6 Li pz 103 -4.605712 6 Li px + 132 -4.483249 7 Li px 98 3.745718 6 Li s - Vector 40 Occ=0.000000D+00 E=-1.716908D-02 - MO Center= -3.2D-01, 9.6D-01, -3.7D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.641890D-02 + MO Center= -2.4D-01, 5.8D-01, -1.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.446850 7 Li s 73 16.265616 5 Li s - 17 7.412276 1 Li pz 15 -7.343800 1 Li px - 69 -6.095403 5 Li s 127 6.028302 7 Li s - 11 4.329867 1 Li px 13 -4.282759 1 Li pz - 134 3.162677 7 Li pz 74 -3.023679 5 Li px + 131 -13.635371 7 Li s 73 13.226122 5 Li s + 127 6.370947 7 Li s 69 -6.256397 5 Li s + 17 5.579201 1 Li pz 15 -5.549709 1 Li px + 13 -4.390746 1 Li pz 11 4.307201 1 Li px + 134 3.174953 7 Li pz 74 -3.051900 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.396261D-02 - MO Center= 1.2D+00, 1.7D+00, 1.2D+00, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.444243D-02 + MO Center= 1.0D+00, 1.8D+00, 1.0D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.084983 1 Li s 102 -20.591761 6 Li s - 73 -6.121567 5 Li s 131 -6.097708 7 Li s - 98 -4.717097 6 Li s 10 4.353563 1 Li s - 16 3.970447 1 Li py 103 3.507332 6 Li px - 105 3.460325 6 Li pz 74 2.406008 5 Li px + 14 19.295134 1 Li s 102 -14.070002 6 Li s + 10 3.994330 1 Li s 98 -3.701042 6 Li s + 131 -3.280588 7 Li s 73 -2.704786 5 Li s + 103 2.610934 6 Li px 105 2.602278 6 Li pz + 150 2.095413 8 H s 16 2.026404 1 Li py - Vector 42 Occ=0.000000D+00 E= 3.227888D-03 - MO Center= -3.9D-01, -9.6D-01, -1.8D-02, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.533267D-03 + MO Center= 2.6D-01, -3.4D-01, 1.9D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.749481 5 Li s 14 -14.210466 1 Li s - 15 -7.513555 1 Li px 131 -7.401049 7 Li s - 102 6.463060 6 Li s 17 4.303111 1 Li pz - 69 -3.377432 5 Li s 75 -2.730687 5 Li py - 74 -2.314293 5 Li px 53 2.234432 4 H s + 14 18.448055 1 Li s 102 -14.198941 6 Li s + 69 3.728635 5 Li s 127 3.558696 7 Li s + 73 -3.187657 5 Li s 15 2.802973 1 Li px + 105 2.599097 6 Li pz 103 2.513984 6 Li px + 131 -2.330197 7 Li s 17 2.199735 1 Li pz - Vector 43 Occ=0.000000D+00 E= 3.576463D-03 - MO Center= -1.5D-01, -1.6D+00, -4.2D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.429020D-03 + MO Center= 1.2D-01, -2.9D+00, 2.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 19.373886 7 Li s 73 -15.228063 5 Li s - 17 -10.124496 1 Li pz 14 -9.584044 1 Li s - 15 7.402906 1 Li px 102 6.000200 6 Li s - 33 3.195099 2 H s 127 -3.148120 7 Li s - 133 -3.149859 7 Li py 134 -2.767392 7 Li pz + 102 14.092370 6 Li s 73 -8.180672 5 Li s + 131 -6.241214 7 Li s 98 -4.750272 6 Li s + 33 3.577284 2 H s 53 3.050663 4 H s + 127 -2.429010 7 Li s 103 -2.126071 6 Li px + 14 2.106668 1 Li s 69 -2.111132 5 Li s - Vector 44 Occ=0.000000D+00 E= 6.249468D-03 - MO Center= 5.3D-01, -2.4D+00, 4.1D-01, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 6.734471D-03 + MO Center= -4.2D-01, -2.2D+00, -5.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.637472 6 Li s 131 -14.747436 7 Li s - 73 -12.023468 5 Li s 14 11.142380 1 Li s - 98 -6.642473 6 Li s 10 3.738734 1 Li s - 53 3.650038 4 H s 33 3.451374 2 H s - 69 -3.214052 5 Li s 127 -3.066426 7 Li s + 131 -21.678397 7 Li s 73 19.911400 5 Li s + 17 11.048924 1 Li pz 15 -10.575870 1 Li px + 53 4.269942 4 H s 33 -4.009834 2 H s + 134 3.596619 7 Li pz 74 -3.321353 5 Li px + 69 -2.973169 5 Li s 127 2.963440 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.177135D-02 - MO Center= 6.4D-02, 8.5D-01, 5.8D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 1.028321D-02 + MO Center= -2.8D-01, 4.7D-01, -3.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.742317 1 Li s 102 -17.074577 6 Li s - 98 4.824105 6 Li s 10 -4.052835 1 Li s - 73 -3.548582 5 Li s 131 -3.474015 7 Li s - 103 3.413876 6 Li px 105 3.231576 6 Li pz - 17 2.544740 1 Li pz 15 2.501657 1 Li px + 102 -16.645276 6 Li s 14 16.204576 1 Li s + 98 6.067052 6 Li s 103 3.139016 6 Li px + 105 2.966109 6 Li pz 53 -2.055677 4 H s + 33 -1.944480 2 H s 15 1.687091 1 Li px + 17 1.669701 1 Li pz 10 -1.426471 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.348577D-02 - MO Center= -9.9D-01, -2.2D+00, -1.1D+00, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.354855D-02 + MO Center= -1.2D+00, -2.6D+00, -1.2D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.053705 7 Li s 73 -3.214532 5 Li s - 105 -1.759513 6 Li pz 13 -1.641875 1 Li pz - 103 1.627147 6 Li px 11 1.604347 1 Li px - 53 -1.159176 4 H s 33 1.127410 2 H s - 75 0.922236 5 Li py 14 -0.916742 1 Li s + 17 -2.695013 1 Li pz 15 2.624261 1 Li px + 105 2.484517 6 Li pz 53 2.440093 4 H s + 103 -2.434654 6 Li px 33 -2.408827 2 H s + 13 2.037633 1 Li pz 11 -1.973928 1 Li px + 76 1.108776 5 Li pz 132 -1.092628 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.720379D-02 - MO Center= -2.4D-01, -1.4D+00, -1.7D-01, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.744307D-02 + MO Center= -4.5D-01, -5.8D-01, -4.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.039255 5 Li s 131 -8.612890 7 Li s - 33 -6.665909 2 H s 53 6.309751 4 H s - 127 2.725106 7 Li s 69 -2.550523 5 Li s - 76 1.980973 5 Li pz 15 -1.947048 1 Li px - 132 -1.851133 7 Li px 14 -1.831792 1 Li s + 14 38.458938 1 Li s 73 -12.950637 5 Li s + 131 -12.965011 7 Li s 102 -11.682582 6 Li s + 10 -6.210270 1 Li s 15 5.213681 1 Li px + 17 4.764473 1 Li pz 132 -3.188620 7 Li px + 76 -3.022384 5 Li pz 16 2.781520 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.918242D-02 - MO Center= -1.0D+00, -7.0D-01, -1.0D+00, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 1.767977D-02 + MO Center= -3.1D-01, -1.2D+00, -2.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.012734 1 Li s 73 -12.155651 5 Li s - 131 -11.996361 7 Li s 102 -7.324234 6 Li s - 10 -5.312920 1 Li s 16 4.316616 1 Li py - 15 4.292560 1 Li px 17 3.897991 1 Li pz - 132 -2.948785 7 Li px 76 -2.879522 5 Li pz + 33 5.917437 2 H s 53 -5.790197 4 H s + 73 -4.766700 5 Li s 14 4.107696 1 Li s + 127 -3.060267 7 Li s 69 2.995866 5 Li s + 131 2.254336 7 Li s 102 -1.540387 6 Li s + 76 -1.347951 5 Li pz 72 1.222795 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.698222D-02 - MO Center= -9.9D-02, -1.4D+00, -8.8D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.561075D-02 + MO Center= -8.8D-02, -1.5D+00, -9.0D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.132531 6 Li s 14 -17.828743 1 Li s - 98 -9.396972 6 Li s 131 -4.711434 7 Li s - 10 4.636998 1 Li s 73 -4.355974 5 Li s - 103 -4.129467 6 Li px 105 -3.945793 6 Li pz - 15 -3.315902 1 Li px 17 -3.228985 1 Li pz + 102 29.380300 6 Li s 14 -14.285384 1 Li s + 98 -9.564745 6 Li s 131 -7.996377 7 Li s + 73 -7.711984 5 Li s 10 6.325282 1 Li s + 103 -4.463857 6 Li px 105 -4.358209 6 Li pz + 15 -3.228752 1 Li px 17 -3.086314 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.813996D-02 - MO Center= -2.4D-01, -7.6D-01, -4.9D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.939214D-02 + MO Center= -2.2D-01, -7.2D-01, -8.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.971038 6 Li pz 101 -1.959877 6 Li pz - 103 -1.863667 6 Li px 99 1.790843 6 Li px - 72 -1.436921 5 Li pz 74 1.418408 5 Li px - 134 -1.388595 7 Li pz 69 -1.336138 5 Li s - 128 1.295589 7 Li px 70 -1.021163 5 Li px + 73 6.506982 5 Li s 131 -4.928531 7 Li s + 17 3.956993 1 Li pz 15 -3.450240 1 Li px + 74 -2.439424 5 Li px 134 1.995974 7 Li pz + 101 1.952067 6 Li pz 72 1.916134 5 Li pz + 103 1.774907 6 Li px 105 -1.486027 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.176590D-02 - MO Center= -3.2D-01, -6.6D-01, -3.8D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 2.957825D-02 + MO Center= -5.6D-01, -8.5D-01, -1.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.722835 1 Li s 73 -5.601054 5 Li s - 131 -4.826559 7 Li s 98 4.233068 6 Li s - 102 2.711740 6 Li s 10 -2.136865 1 Li s - 100 1.899985 6 Li py 127 -1.905460 7 Li s - 128 -1.739414 7 Li px 69 -1.727272 5 Li s + 131 4.448623 7 Li s 98 -3.888539 6 Li s + 14 -3.405321 1 Li s 102 -2.196528 6 Li s + 128 1.915826 7 Li px 100 -1.691444 6 Li py + 15 1.623213 1 Li px 73 1.505123 5 Li s + 134 -1.410624 7 Li pz 127 1.392555 7 Li s - Vector 52 Occ=0.000000D+00 E= 3.877295D-02 - MO Center= -5.9D-01, -5.9D-01, -5.3D-01, r^2= 4.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.989059D-02 + MO Center= -5.4D-01, -6.8D-01, -4.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.931830 7 Li s 73 31.506597 5 Li s - 17 11.675966 1 Li pz 15 -11.107405 1 Li px - 69 -4.702711 5 Li s 127 4.627290 7 Li s - 132 -4.570188 7 Li px 76 4.453310 5 Li pz - 134 4.444925 7 Li pz 74 -4.051138 5 Li px + 131 -38.303617 7 Li s 73 37.272844 5 Li s + 17 14.542231 1 Li pz 15 -14.113693 1 Li px + 134 5.710876 7 Li pz 127 5.593740 7 Li s + 69 -5.534742 5 Li s 74 -5.414320 5 Li px + 132 -4.953117 7 Li px 76 4.912697 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.186452D-02 - MO Center= -6.1D-01, -2.3D+00, -7.5D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.213574D-02 + MO Center= -8.9D-01, -2.3D+00, -9.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.191920 1 Li s 73 -15.130166 5 Li s - 102 -13.612079 6 Li s 131 -12.752699 7 Li s - 10 -4.476228 1 Li s 53 3.663280 4 H s - 15 3.315227 1 Li px 33 3.302330 2 H s - 16 3.141643 1 Li py 98 -2.987954 6 Li s + 14 35.521457 1 Li s 73 -14.157546 5 Li s + 131 -12.459775 7 Li s 102 -8.456656 6 Li s + 10 -3.879263 1 Li s 74 2.985267 5 Li px + 98 -2.826610 6 Li s 134 2.774837 7 Li pz + 15 2.692576 1 Li px 76 -2.235326 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.954648D-02 - MO Center= -1.0D+00, -7.3D-01, -1.0D+00, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.686517D-02 + MO Center= -1.1D+00, -6.3D-01, -1.2D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.003759 1 Li s 73 -8.239423 5 Li s - 10 -7.541200 1 Li s 131 -6.869828 7 Li s - 102 6.469186 6 Li s 98 -4.072818 6 Li s - 69 3.637239 5 Li s 127 3.254198 7 Li s - 12 -3.100248 1 Li py 33 2.834366 2 H s + 14 17.158779 1 Li s 73 -12.218433 5 Li s + 131 -12.021316 7 Li s 102 7.476674 6 Li s + 10 -6.862040 1 Li s 98 -3.931297 6 Li s + 16 3.311608 1 Li py 69 3.299451 5 Li s + 127 3.147029 7 Li s 74 2.793907 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.369980D-02 - MO Center= -2.6D-02, -1.6D+00, -8.7D-03, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.566246D-02 + MO Center= 2.5D-01, -1.7D+00, 1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.631513 1 Li s 131 -8.438675 7 Li s - 73 -7.745079 5 Li s 53 -7.388186 4 H s - 33 -7.332863 2 H s 10 -7.236269 1 Li s - 98 5.268489 6 Li s 127 4.766040 7 Li s - 69 4.437915 5 Li s 6 1.874481 1 Li s + 14 9.650453 1 Li s 53 -9.195020 4 H s + 33 -8.467169 2 H s 98 6.598106 6 Li s + 131 -5.665423 7 Li s 10 -5.435494 1 Li s + 73 -5.337073 5 Li s 69 4.405050 5 Li s + 127 4.297410 7 Li s 101 -1.975317 6 Li pz - Vector 56 Occ=0.000000D+00 E= 5.609372D-02 - MO Center= -2.2D-02, -6.2D-01, 6.0D-03, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.579088D-02 + MO Center= 1.1D-01, -1.1D+00, 2.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.369706 7 Li s 73 9.898815 5 Li s - 53 5.146107 4 H s 127 4.565926 7 Li s - 69 -4.332693 5 Li s 33 -4.237758 2 H s - 15 -2.728243 1 Li px 17 2.669359 1 Li pz - 132 -2.299433 7 Li px 76 2.245344 5 Li pz + 33 5.383557 2 H s 53 -5.132087 4 H s + 127 -3.505544 7 Li s 131 3.494758 7 Li s + 69 2.934480 5 Li s 73 -2.149546 5 Li s + 128 -1.526752 7 Li px 72 1.368058 5 Li pz + 101 -1.344155 6 Li pz 52 1.322467 4 H s - Vector 57 Occ=0.000000D+00 E= 7.723140D-02 - MO Center= -7.4D-01, -1.2D+00, -5.8D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.471009D-02 + MO Center= -8.6D-01, -1.4D+00, -7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.653555 6 Li s 53 6.823191 4 H s - 33 6.753090 2 H s 10 -6.402914 1 Li s - 14 -5.606780 1 Li s 13 -3.121889 1 Li pz - 69 -2.481181 5 Li s 11 -2.439521 1 Li px - 131 -1.756433 7 Li s 127 -1.727324 7 Li s + 53 -6.992301 4 H s 33 -6.819401 2 H s + 10 6.625056 1 Li s 102 -5.762398 6 Li s + 13 2.768716 1 Li pz 11 2.478947 1 Li px + 131 2.257910 7 Li s 69 1.891075 5 Li s + 73 1.684597 5 Li s 94 1.530974 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.846882D-02 - MO Center= -7.5D-01, -1.3D+00, -9.0D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.773543D-02 + MO Center= -7.7D-01, -1.2D+00, -8.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.825986 5 Li s 131 -6.229955 7 Li s - 127 5.311729 7 Li s 69 -5.098638 5 Li s - 11 4.187597 1 Li px 13 -3.767367 1 Li pz - 17 3.438199 1 Li pz 15 -3.346059 1 Li px - 70 1.977621 5 Li px 130 -1.894352 7 Li pz + 73 7.779281 5 Li s 131 -7.817013 7 Li s + 127 5.993026 7 Li s 69 -5.919095 5 Li s + 11 4.431280 1 Li px 13 -4.271391 1 Li pz + 15 -3.764850 1 Li px 17 3.778727 1 Li pz + 70 2.336502 5 Li px 130 -2.322352 7 Li pz - Vector 59 Occ=0.000000D+00 E= 8.114664D-02 - MO Center= 4.8D-01, 3.1D+00, 4.8D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.464953D-02 + MO Center= 5.6D-01, 3.4D+00, 5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.498510 6 Li s 131 -5.542072 7 Li s - 73 -5.446182 5 Li s 150 -4.830127 8 H s - 43 4.563661 3 H s 14 -4.103598 1 Li s - 149 2.607181 8 H s 42 -2.554114 3 H s - 103 -2.526722 6 Li px 105 -2.473951 6 Li pz + 102 17.153997 6 Li s 14 -8.067831 1 Li s + 150 -4.642822 8 H s 73 -4.538997 5 Li s + 43 4.376147 3 H s 131 -4.108561 7 Li s + 103 -2.794746 6 Li px 105 -2.766340 6 Li pz + 149 2.605738 8 H s 42 -2.526180 3 H s - Vector 60 Occ=0.000000D+00 E= 9.217992D-02 - MO Center= 1.3D-01, -5.8D-01, 1.3D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.374363D-02 + MO Center= 1.7D-01, -4.5D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.525136 1 Li s 98 -6.344188 6 Li s - 10 4.205247 1 Li s 102 -3.698266 6 Li s - 131 -3.642607 7 Li s 73 -3.438183 5 Li s - 33 2.561094 2 H s 53 2.462130 4 H s - 101 2.091982 6 Li pz 127 -2.099706 7 Li s + 14 9.457426 1 Li s 98 -5.806507 6 Li s + 102 -4.794625 6 Li s 10 4.582981 1 Li s + 131 -2.152871 7 Li s 43 -2.053435 3 H s + 33 2.025099 2 H s 99 2.018066 6 Li px + 101 1.991187 6 Li pz 73 -1.954855 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.084967D-01 - MO Center= -6.3D-01, -7.6D-01, -5.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.003978D-01 + MO Center= -4.6D-01, -9.4D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.937545 5 Li s 131 -1.937439 7 Li s - 33 1.610660 2 H s 53 -1.476112 4 H s - 11 0.999259 1 Li px 13 -0.991904 1 Li pz - 52 0.995333 4 H s 32 -0.985171 2 H s - 15 -0.779169 1 Li px 17 0.768579 1 Li pz + 53 -2.093237 4 H s 73 2.052521 5 Li s + 33 1.997530 2 H s 131 -1.901095 7 Li s + 52 1.081060 4 H s 32 -1.008469 2 H s + 13 -0.892062 1 Li pz 11 0.807504 1 Li px + 15 -0.768696 1 Li px 17 0.622576 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.199368D-01 - MO Center= -1.7D-01, -1.1D+00, -2.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.234918D-01 + MO Center= -1.5D-01, -1.2D+00, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.456489 1 Li s 53 3.360817 4 H s - 33 2.662199 2 H s 102 -2.441731 6 Li s - 69 -1.178513 5 Li s 127 -1.154215 7 Li s - 94 -0.982007 6 Li s 15 0.844282 1 Li px - 43 -0.806662 3 H s 17 0.773363 1 Li pz + 53 3.802915 4 H s 14 3.668362 1 Li s + 33 3.229832 2 H s 10 -2.035351 1 Li s + 102 -1.593106 6 Li s 94 -1.280624 6 Li s + 131 -1.059659 7 Li s 69 -1.015255 5 Li s + 17 0.871614 1 Li pz 97 0.872077 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.298569D-01 - MO Center= -3.2D-02, -1.1D+00, -1.5D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.294629D-01 + MO Center= -7.7D-01, -9.9D-01, -6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.045537 2 H s 53 -4.427545 4 H s - 13 -1.535192 1 Li pz 11 1.423167 1 Li px - 52 0.643774 4 H s 123 -0.621543 7 Li s - 124 -0.623983 7 Li px 95 0.616443 6 Li px - 85 -0.603543 5 Li dxz 101 -0.582676 6 Li pz + 131 -4.312162 7 Li s 73 4.230547 5 Li s + 127 3.038218 7 Li s 69 -2.967976 5 Li s + 11 2.251062 1 Li px 13 -2.259642 1 Li pz + 15 -2.125302 1 Li px 17 2.117884 1 Li pz + 33 -1.869514 2 H s 53 1.847514 4 H s - Vector 64 Occ=0.000000D+00 E= 1.423803D-01 - MO Center= -4.4D-01, -1.0D+00, -5.9D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.348364D-01 + MO Center= 3.1D-02, -1.4D+00, -8.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.069194 1 Li s 98 -1.902118 6 Li s - 33 1.719664 2 H s 53 1.545102 4 H s - 127 -1.370335 7 Li s 69 -1.067778 5 Li s - 6 -0.950859 1 Li s 102 -0.934698 6 Li s - 9 -0.790088 1 Li pz 99 0.775696 6 Li px + 33 6.071087 2 H s 53 -5.953074 4 H s + 131 1.682067 7 Li s 73 -1.584004 5 Li s + 97 -1.032027 6 Li pz 95 1.018355 6 Li px + 123 -0.979758 7 Li s 65 0.950061 5 Li s + 124 -0.916470 7 Li px 68 0.885512 5 Li pz - Vector 65 Occ=0.000000D+00 E= 1.459458D-01 - MO Center= -7.8D-01, -8.3D-01, -5.3D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.413038D-01 + MO Center= -5.3D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.221488 7 Li s 73 4.198529 5 Li s - 53 3.568070 4 H s 33 -3.118892 2 H s - 17 1.908912 1 Li pz 15 -1.865839 1 Li px - 69 -1.586679 5 Li s 127 1.367250 7 Li s - 11 0.842301 1 Li px 65 -0.838923 5 Li s + 14 2.266138 1 Li s 53 1.915225 4 H s + 98 -1.787322 6 Li s 33 1.509146 2 H s + 102 -1.407180 6 Li s 69 -0.814245 5 Li s + 7 -0.799825 1 Li px 9 -0.788160 1 Li pz + 6 -0.781647 1 Li s 101 0.766332 6 Li pz - Vector 66 Occ=0.000000D+00 E= 1.652296D-01 - MO Center= -5.7D-01, -8.1D-01, -5.1D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.589861D-01 + MO Center= -5.6D-01, -9.1D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.091428 1 Li s 98 -3.523711 6 Li s - 33 2.664164 2 H s 53 2.512377 4 H s - 127 -1.502083 7 Li s 69 -1.459464 5 Li s - 145 1.108860 7 Li dyz 12 1.100085 1 Li py - 84 1.085231 5 Li dxy 102 0.913796 6 Li s + 98 2.882972 6 Li s 53 -2.558333 4 H s + 10 -2.542200 1 Li s 33 -2.508513 2 H s + 84 -1.111550 5 Li dxy 145 -1.111750 7 Li dyz + 127 1.042279 7 Li s 69 1.035302 5 Li s + 14 0.901865 1 Li s 94 0.746376 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.761705D-01 - MO Center= 2.1D-01, -9.8D-01, 3.3D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.814499D-01 + MO Center= 1.4D-01, -1.1D+00, 6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.942804 5 Li dyz 116 0.925975 6 Li dyz - 142 -0.905231 7 Li dxy 113 -0.896636 6 Li dxy - 53 0.836004 4 H s 33 -0.688476 2 H s - 84 0.658690 5 Li dxy 73 -0.584282 5 Li s - 145 -0.586318 7 Li dyz 32 -0.575330 2 H s + 87 1.003348 5 Li dyz 142 -0.974362 7 Li dxy + 53 0.949985 4 H s 116 0.927595 6 Li dyz + 33 -0.892117 2 H s 113 -0.890828 6 Li dxy + 32 -0.742440 2 H s 52 0.739424 4 H s + 84 0.515408 5 Li dxy 11 -0.503841 1 Li px - Vector 68 Occ=0.000000D+00 E= 1.937031D-01 - MO Center= -2.7D-01, -7.5D-01, -2.3D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.843632D-01 + MO Center= -3.3D-01, -8.8D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.288490 6 Li s 14 -3.854243 1 Li s - 10 3.013021 1 Li s 98 -2.083369 6 Li s - 33 1.121238 2 H s 53 1.111368 4 H s - 103 -0.919407 6 Li px 105 -0.908853 6 Li pz - 6 -0.863915 1 Li s 142 -0.863682 7 Li dxy + 14 4.739437 1 Li s 102 -4.269442 6 Li s + 10 -2.772425 1 Li s 98 2.012770 6 Li s + 53 -1.079341 4 H s 6 0.986390 1 Li s + 33 -0.985870 2 H s 13 -0.862412 1 Li pz + 11 -0.841467 1 Li px 142 0.836355 7 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.107835D-01 - MO Center= 7.5D-02, -1.3D+00, 8.5D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.105014D-01 + MO Center= 4.3D-02, -1.4D+00, 6.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.838096 1 Li s 53 3.733812 4 H s - 33 3.462849 2 H s 127 -3.429049 7 Li s - 69 -3.386428 5 Li s 10 2.671438 1 Li s - 131 -1.954884 7 Li s 73 -1.784251 5 Li s - 94 -1.371357 6 Li s 114 1.373419 6 Li dxz + 53 3.318656 4 H s 69 -3.229659 5 Li s + 127 -3.173300 7 Li s 33 3.040332 2 H s + 10 2.490189 1 Li s 94 -1.531499 6 Li s + 14 1.292928 1 Li s 72 -1.232128 5 Li pz + 128 -1.199558 7 Li px 114 1.092071 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.211841D-01 - MO Center= 4.3D-01, -1.2D+00, 3.4D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.251783D-01 + MO Center= 4.0D-01, -1.2D+00, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.558932 1 Li s 98 -6.121824 6 Li s - 33 3.724377 2 H s 73 -3.662476 5 Li s - 131 -2.984785 7 Li s 53 2.769707 4 H s - 99 1.540216 6 Li px 101 1.406181 6 Li pz - 114 1.145562 6 Li dxz 115 1.064389 6 Li dyy + 14 5.767525 1 Li s 98 -4.940792 6 Li s + 73 -3.400236 5 Li s 131 -3.388721 7 Li s + 33 1.812488 2 H s 53 1.579132 4 H s + 102 1.283652 6 Li s 115 1.202922 6 Li dyy + 99 1.088547 6 Li px 101 1.056511 6 Li pz - Vector 71 Occ=0.000000D+00 E= 2.241145D-01 - MO Center= -4.3D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.290898D-01 + MO Center= -5.3D-01, -1.3D+00, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.125118 2 H s 131 2.997917 7 Li s - 53 -2.890822 4 H s 73 -2.630764 5 Li s - 17 -1.777777 1 Li pz 15 1.660445 1 Li px - 9 -1.118065 1 Li pz 69 -1.118186 5 Li s - 145 1.045453 7 Li dyz 84 -1.030196 5 Li dxy + 33 8.346144 2 H s 98 -8.024767 6 Li s + 53 7.633629 4 H s 102 2.305739 6 Li s + 6 -2.257052 1 Li s 73 -2.096366 5 Li s + 94 -1.858536 6 Li s 99 1.863861 6 Li px + 101 1.522672 6 Li pz 123 -1.400405 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.405600D-01 - MO Center= -3.5D-01, -1.2D+00, -3.7D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.304064D-01 + MO Center= -3.6D-01, -1.3D+00, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.988470 4 H s 33 5.732432 2 H s - 98 -5.403036 6 Li s 14 3.456055 1 Li s - 6 -2.260346 1 Li s 101 1.356736 6 Li pz - 7 -1.302002 1 Li px 99 1.295218 6 Li px - 9 -1.200567 1 Li pz 131 -1.204131 7 Li s + 53 4.116564 4 H s 131 -3.808658 7 Li s + 73 3.078475 5 Li s 17 2.213016 1 Li pz + 15 -2.188091 1 Li px 98 -1.587877 6 Li s + 7 -1.187671 1 Li px 101 1.148446 6 Li pz + 127 -1.124280 7 Li s 33 -1.027244 2 H s - Vector 73 Occ=0.000000D+00 E= 2.467254D-01 - MO Center= -8.4D-03, -1.2D+00, -2.3D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.455019D-01 + MO Center= -1.1D-01, -1.3D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.296083 4 H s 33 -2.696569 2 H s - 131 -2.223919 7 Li s 69 -2.196083 5 Li s - 127 2.145082 7 Li s 52 2.045161 4 H s - 32 -1.786039 2 H s 73 1.630605 5 Li s - 97 1.057011 6 Li pz 68 -0.982960 5 Li pz + 53 4.231143 4 H s 33 -3.842223 2 H s + 52 2.617867 4 H s 32 -2.386861 2 H s + 69 -2.276564 5 Li s 127 2.237701 7 Li s + 97 1.466388 6 Li pz 68 -1.324523 5 Li pz + 131 -1.293404 7 Li s 124 1.238073 7 Li px - Vector 74 Occ=0.000000D+00 E= 2.581425D-01 - MO Center= -7.8D-01, -1.2D+00, -8.3D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.537523D-01 + MO Center= -7.6D-01, -1.2D+00, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.309641 1 Li dzz 24 1.284358 1 Li dxx - 52 -1.253061 4 H s 32 1.061881 2 H s - 127 0.806699 7 Li s 69 -0.762037 5 Li s - 53 0.706211 4 H s 83 0.602982 5 Li dxx - 72 -0.585730 5 Li pz 128 0.582660 7 Li px + 32 1.397084 2 H s 52 -1.323162 4 H s + 24 1.082884 1 Li dxx 29 -1.086074 1 Li dzz + 69 -0.929366 5 Li s 127 0.881496 7 Li s + 28 0.735161 1 Li dyz 72 -0.690796 5 Li pz + 128 0.669847 7 Li px 25 -0.657598 1 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.691457D-01 - MO Center= -3.1D-01, -1.1D+00, -3.2D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.617331D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.821021 1 Li s 102 -5.015704 6 Li s - 33 -1.708487 2 H s 10 1.677212 1 Li s - 53 -1.622310 4 H s 131 -1.420445 7 Li s - 73 -1.409588 5 Li s 25 1.286031 1 Li dxy - 28 1.269855 1 Li dyz 113 1.244836 6 Li dxy + 14 8.003551 1 Li s 102 -5.149691 6 Li s + 32 1.708769 2 H s 52 1.659987 4 H s + 25 1.527275 1 Li dxy 28 1.486483 1 Li dyz + 73 -1.342075 5 Li s 116 1.321894 6 Li dyz + 131 -1.327618 7 Li s 113 1.294854 6 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.856307D-01 - MO Center= 3.4D-01, -9.1D-01, 4.2D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.829665D-01 + MO Center= 4.8D-01, -1.2D+00, 5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.118889 6 Li s 102 -4.962473 6 Li s - 32 -4.009723 2 H s 73 3.861691 5 Li s - 33 -3.803410 2 H s 52 -3.749608 4 H s - 53 -3.699324 4 H s 95 -3.539050 6 Li px - 97 -3.551677 6 Li pz 131 3.318115 7 Li s + 102 7.825399 6 Li s 94 -5.968999 6 Li s + 14 -4.711768 1 Li s 97 4.214752 6 Li pz + 95 4.164720 6 Li px 52 3.573308 4 H s + 32 3.483505 2 H s 53 3.487999 4 H s + 33 3.392454 2 H s 7 2.442093 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.023135D-01 - MO Center= -1.4D-01, -1.2D+00, -7.7D-02, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 2.988509D-01 + MO Center= -3.6D-01, -1.1D+00, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.317526 1 Li s 102 -10.339438 6 Li s - 10 -6.344807 1 Li s 6 -3.914049 1 Li s - 7 -3.642354 1 Li px 9 -3.557317 1 Li pz - 73 -3.472069 5 Li s 94 3.427219 6 Li s - 98 3.410980 6 Li s 97 -3.204358 6 Li pz + 14 16.949937 1 Li s 102 -10.183190 6 Li s + 10 -6.433938 1 Li s 6 -4.258670 1 Li s + 7 -3.866219 1 Li px 9 -3.751861 1 Li pz + 73 -3.427541 5 Li s 98 3.121635 6 Li s + 131 -2.956278 7 Li s 97 -2.916238 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.122592D-01 - MO Center= -2.4D-01, -1.1D+00, -1.5D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.087418D-01 + MO Center= -1.7D-01, -1.3D+00, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.501927 7 Li s 73 -6.362452 5 Li s - 53 -5.817456 4 H s 52 -5.500025 4 H s - 33 5.247273 2 H s 32 5.160004 2 H s - 123 -3.097547 7 Li s 95 3.072192 6 Li px - 124 -3.038016 7 Li px 68 2.999610 5 Li pz + 53 6.310969 4 H s 33 -5.839950 2 H s + 52 5.647985 4 H s 131 -5.536930 7 Li s + 32 -5.439912 2 H s 73 4.841790 5 Li s + 95 -3.442336 6 Li px 97 3.309822 6 Li pz + 68 -2.946268 5 Li pz 124 2.952833 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.411250D-01 - MO Center= -1.9D-01, -5.5D-01, -1.9D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.275081D-01 + MO Center= -7.7D-01, -1.0D+00, -8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.286453 6 Li s 10 -3.824178 1 Li s - 131 -3.749486 7 Li s 73 -3.727664 5 Li s - 65 2.943269 5 Li s 123 2.877070 7 Li s - 26 2.834651 1 Li dxz 69 2.221950 5 Li s - 127 2.209639 7 Li s 94 -1.794693 6 Li s + 73 3.990583 5 Li s 131 -3.840953 7 Li s + 17 1.797611 1 Li pz 15 -1.787397 1 Li px + 69 -1.685236 5 Li s 9 -1.593569 1 Li pz + 127 1.587525 7 Li s 7 1.564548 1 Li px + 28 -1.403086 1 Li dyz 25 1.379436 1 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.476734D-01 - MO Center= -7.2D-01, -1.1D+00, -8.2D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.434281D-01 + MO Center= -1.9D-02, 1.3D+00, 9.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.641159 5 Li s 131 -3.100628 7 Li s - 69 -1.795268 5 Li s 25 1.729869 1 Li dxy - 28 -1.730661 1 Li dyz 7 1.675021 1 Li px - 9 -1.648180 1 Li pz 127 1.510107 7 Li s - 17 1.493842 1 Li pz 15 -1.474371 1 Li px + 102 6.544440 6 Li s 131 -3.101637 7 Li s + 73 -2.964870 5 Li s 10 -2.849724 1 Li s + 26 2.045955 1 Li dxz 65 1.995880 5 Li s + 123 1.989245 7 Li s 95 1.811396 6 Li px + 97 1.710576 6 Li pz 33 1.657195 2 H s - Vector 81 Occ=0.000000D+00 E= 3.531121D-01 - MO Center= 1.3D-02, 1.7D+00, 4.5D-02, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.480922D-01 + MO Center= -4.3D-01, 9.0D-02, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.544831 1 Li s 102 -4.691449 6 Li s - 131 -3.295381 7 Li s 73 -3.057352 5 Li s - 6 -2.928562 1 Li s 98 2.275216 6 Li s - 10 -2.250289 1 Li s 53 -1.961328 4 H s - 33 -1.845888 2 H s 127 1.624190 7 Li s + 14 10.253613 1 Li s 131 -5.750905 7 Li s + 73 -5.408509 5 Li s 10 -3.388801 1 Li s + 123 2.791925 7 Li s 65 2.726599 5 Li s + 69 2.608491 5 Li s 127 2.621323 7 Li s + 6 -2.360943 1 Li s 53 -2.140576 4 H s - Vector 82 Occ=0.000000D+00 E= 3.651553D-01 - MO Center= -6.7D-01, 4.1D-02, -2.8D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.643062D-01 + MO Center= -5.1D-01, -5.2D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -2.011287 7 Li s 14 1.888695 1 Li s - 65 -1.729538 5 Li s 6 -1.550817 1 Li s - 10 -1.519473 1 Li s 102 -1.356946 6 Li s - 98 1.254938 6 Li s 33 -1.238241 2 H s - 144 1.012932 7 Li dyy 141 0.906540 7 Li dxx + 14 2.828873 1 Li s 10 -2.349489 1 Li s + 6 -2.061909 1 Li s 33 -2.004210 2 H s + 53 -1.969481 4 H s 98 1.438861 6 Li s + 27 1.240191 1 Li dyy 102 -1.037626 6 Li s + 123 -1.028425 7 Li s 65 -0.957481 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.740405D-01 - MO Center= -1.9D-01, -4.3D-01, -5.5D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.773446D-01 + MO Center= -3.3D-01, -7.1D-01, -2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.287222 7 Li s 73 10.037460 5 Li s - 17 3.293354 1 Li pz 15 -3.064557 1 Li px - 65 -2.829131 5 Li s 123 2.448712 7 Li s - 53 -2.374448 4 H s 33 2.209828 2 H s - 9 -1.804609 1 Li pz 7 1.709966 1 Li px + 131 -12.141342 7 Li s 73 11.727027 5 Li s + 17 4.305243 1 Li pz 15 -4.093525 1 Li px + 65 -3.032969 5 Li s 123 2.951489 7 Li s + 53 -2.716221 4 H s 33 2.531148 2 H s + 86 1.760312 5 Li dyy 132 -1.725848 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.845717D-01 - MO Center= 5.1D-01, -8.1D-01, -6.1D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.824417D-01 + MO Center= -4.3D-03, -1.1D+00, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.344493 1 Li s 131 -3.290274 7 Li s - 102 -3.215927 6 Li s 73 -2.776035 5 Li s - 52 1.421810 4 H s 98 -1.281336 6 Li s - 94 -1.179469 6 Li s 66 -1.051948 5 Li px - 32 0.979691 2 H s 16 0.943341 1 Li py + 14 10.269162 1 Li s 73 -4.701076 5 Li s + 131 -3.422050 7 Li s 94 -2.511467 6 Li s + 102 -2.029708 6 Li s 98 -1.813844 6 Li s + 112 1.240404 6 Li dxx 117 1.201367 6 Li dzz + 115 1.187360 6 Li dyy 52 1.156479 4 H s - Vector 85 Occ=0.000000D+00 E= 3.857868D-01 - MO Center= -5.1D-01, -9.3D-01, 4.7D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.906530D-01 + MO Center= -8.5D-02, -9.8D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.760184 1 Li s 73 -2.803647 5 Li s - 102 -1.502702 6 Li s 33 -1.264020 2 H s - 53 1.182609 4 H s 126 -0.862331 7 Li pz - 15 0.765391 1 Li px 65 0.755625 5 Li s - 88 -0.736693 5 Li dzz 32 0.706409 2 H s + 73 2.236849 5 Li s 33 1.870777 2 H s + 131 -1.863874 7 Li s 53 -1.678227 4 H s + 17 0.757577 1 Li pz 15 -0.734754 1 Li px + 66 -0.670348 5 Li px 126 0.662223 7 Li pz + 88 0.649436 5 Li dzz 141 -0.641232 7 Li dxx - Vector 86 Occ=0.000000D+00 E= 3.929349D-01 - MO Center= -4.6D-01, -4.5D-01, -8.4D-02, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.930005D-01 + MO Center= -2.8D-01, -1.2D+00, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.519116 7 Li s 7 1.612721 1 Li px - 14 -1.611343 1 Li s 97 1.158108 6 Li pz - 126 -1.125748 7 Li pz 66 0.983867 5 Li px - 83 -0.970608 5 Li dxx 123 -0.966554 7 Li s - 33 0.921435 2 H s 65 0.919639 5 Li s + 53 2.860488 4 H s 102 -2.826892 6 Li s + 33 2.583641 2 H s 94 1.362846 6 Li s + 117 -1.306350 6 Li dzz 115 -1.276772 6 Li dyy + 131 1.281696 7 Li s 127 -1.248040 7 Li s + 112 -1.241476 6 Li dxx 69 -1.205083 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.944116D-01 - MO Center= -8.6D-02, -1.3D+00, -3.1D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.973902D-01 + MO Center= 2.8D-01, 2.7D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.311095 1 Li s 73 -3.532796 5 Li s - 131 -2.724566 7 Li s 53 -2.709036 4 H s - 94 -2.466224 6 Li s 33 -2.436563 2 H s - 112 2.300426 6 Li dxx 102 2.277426 6 Li s - 117 2.276300 6 Li dzz 9 -2.020241 1 Li pz + 14 2.186187 1 Li s 94 -2.166726 6 Li s + 102 2.116717 6 Li s 73 -1.958874 5 Li s + 131 -1.951490 7 Li s 98 -1.594600 6 Li s + 115 1.489976 6 Li dyy 117 1.489483 6 Li dzz + 112 1.468140 6 Li dxx 7 -0.927452 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.994142D-01 - MO Center= 1.1D-01, -2.3D-01, -5.2D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.984906D-01 + MO Center= -8.7D-02, -7.7D-01, -7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.445610 1 Li s 98 -1.879749 6 Li s - 33 1.846663 2 H s 53 1.844900 4 H s - 94 -1.583190 6 Li s 73 -1.513966 5 Li s - 131 -1.443364 7 Li s 102 -1.252280 6 Li s - 96 0.974791 6 Li py 66 -0.765919 5 Li px + 33 1.065652 2 H s 53 -0.909458 4 H s + 125 0.775428 7 Li py 97 0.750557 6 Li pz + 67 -0.724247 5 Li py 99 0.677713 6 Li px + 95 -0.668304 6 Li px 101 -0.652862 6 Li pz + 32 -0.596369 2 H s 52 0.593814 4 H s - Vector 89 Occ=0.000000D+00 E= 4.060870D-01 - MO Center= -1.1D-01, -1.0D+00, -4.7D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.050205D-01 + MO Center= -6.5D-02, -1.3D+00, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.285669 1 Li s 102 -4.094675 6 Li s - 6 -1.608381 1 Li s 10 -1.419589 1 Li s - 98 1.363187 6 Li s 33 -1.267781 2 H s - 53 -1.219988 4 H s 73 -1.128989 5 Li s - 95 -1.102099 6 Li px 9 -1.089132 1 Li pz + 102 -2.801814 6 Li s 14 2.565930 1 Li s + 53 -1.925069 4 H s 98 1.792747 6 Li s + 33 -1.748302 2 H s 6 -1.399860 1 Li s + 95 -1.051960 6 Li px 97 -1.037274 6 Li pz + 10 -1.017658 1 Li s 9 -0.973202 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.216113D-01 - MO Center= -7.0D-01, -9.8D-01, -8.9D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.218562D-01 + MO Center= -6.1D-01, -1.1D+00, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.360450 1 Li pz 33 2.177181 2 H s - 53 -2.184435 4 H s 7 -1.971572 1 Li px - 83 1.706818 5 Li dxx 146 -1.685690 7 Li dzz - 126 1.674325 7 Li pz 66 -1.641247 5 Li px - 13 -1.522709 1 Li pz 95 1.494195 6 Li px + 53 -2.040229 4 H s 52 -1.969120 4 H s + 32 1.919210 2 H s 95 1.915215 6 Li px + 97 -1.914112 6 Li pz 33 1.878343 2 H s + 66 -1.603959 5 Li px 126 1.611481 7 Li pz + 9 1.458342 1 Li pz 7 -1.312593 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.298637D-01 - MO Center= -1.1D-02, -1.4D+00, 6.9D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.309357D-01 + MO Center= 1.3D-01, -1.5D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.029607 1 Li dxz 14 -3.646128 1 Li s - 97 2.941620 6 Li pz 7 2.914262 1 Li px - 95 2.783784 6 Li px 6 2.726007 1 Li s - 114 -2.563975 6 Li dxz 9 2.456256 1 Li pz - 117 -2.182071 6 Li dzz 112 -2.116404 6 Li dxx + 26 3.357133 1 Li dxz 97 2.806687 6 Li pz + 95 2.692191 6 Li px 6 2.417270 1 Li s + 114 -2.388473 6 Li dxz 7 2.334342 1 Li px + 9 2.290482 1 Li pz 117 -2.127912 6 Li dzz + 112 -2.093466 6 Li dxx 14 -1.989383 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.458311D-01 - MO Center= -7.7D-01, -1.8D+00, -7.8D-01, r^2= 6.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.419530D-01 + MO Center= -8.9D-01, -1.4D+00, -8.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.298183 1 Li s 73 -2.357983 5 Li s - 131 -2.242626 7 Li s 52 -2.067112 4 H s - 32 -1.781671 2 H s 8 -1.747369 1 Li py - 7 1.610987 1 Li px 26 1.601071 1 Li dxz - 102 -1.521975 6 Li s 9 1.233059 1 Li pz + 14 3.300183 1 Li s 26 2.252917 1 Li dxz + 8 -1.904060 1 Li py 7 1.260674 1 Li px + 102 -1.237175 6 Li s 53 -1.224515 4 H s + 4 1.159660 1 Li py 12 1.160510 1 Li py + 9 1.153402 1 Li pz 33 -1.137315 2 H s - Vector 93 Occ=0.000000D+00 E= 4.604545D-01 - MO Center= -3.0D-01, -1.2D+00, -4.1D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.639392D-01 + MO Center= -6.3D-01, -1.4D+00, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 7.083675 4 H s 7 -3.445761 1 Li px - 97 2.629570 6 Li pz 53 2.221096 4 H s - 124 -2.216103 7 Li px 141 -2.139347 7 Li dxx - 146 -2.104165 7 Li dzz 9 2.049149 1 Li pz - 117 -1.964419 6 Li dzz 98 -1.941822 6 Li s + 52 5.145178 4 H s 32 4.844016 2 H s + 53 4.664538 4 H s 33 4.295676 2 H s + 98 -3.510833 6 Li s 124 -2.886613 7 Li px + 26 -2.838569 1 Li dxz 68 -2.728671 5 Li pz + 141 -2.496943 7 Li dxx 88 -2.328175 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.614850D-01 - MO Center= -4.6D-01, -1.2D+00, -1.4D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.650311D-01 + MO Center= 5.7D-01, 3.8D+00, 5.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.392410 2 H s 9 -3.979942 1 Li pz - 95 2.459198 6 Li px 7 2.443620 1 Li px - 83 -1.995633 5 Li dxx 68 -1.924472 5 Li pz - 88 -1.912936 5 Li dzz 13 1.835861 1 Li pz - 65 1.824914 5 Li s 112 -1.763445 6 Li dxx + 131 -1.162765 7 Li s 73 1.150312 5 Li s + 127 -0.697215 7 Li s 69 0.682098 5 Li s + 9 0.440838 1 Li pz 17 0.424592 1 Li pz + 154 -0.404166 8 H px 156 0.404737 8 H pz + 15 -0.400553 1 Li px 47 -0.396933 3 H px - Vector 95 Occ=0.000000D+00 E= 4.664067D-01 - MO Center= 4.6D-01, 3.2D+00, 4.7D-01, r^2= 5.9D+00 + Vector 95 Occ=0.000000D+00 E= 4.742610D-01 + MO Center= -7.3D-01, -1.5D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.477778 2 H s 9 1.444526 1 Li pz - 7 -1.248232 1 Li px 52 1.017867 4 H s - 127 -0.866045 7 Li s 69 0.803663 5 Li s - 131 0.724250 7 Li s 73 -0.661488 5 Li s - 95 -0.612332 6 Li px 97 0.595183 6 Li pz + 32 6.060555 2 H s 52 -5.090744 4 H s + 9 -4.584780 1 Li pz 7 3.978958 1 Li px + 131 2.611358 7 Li s 13 2.432366 1 Li pz + 73 -2.435510 5 Li s 11 -2.235773 1 Li px + 69 2.109090 5 Li s 127 -2.021367 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.783239D-01 - MO Center= -4.3D-01, -3.7D-01, -4.5D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.792049D-01 + MO Center= -2.8D-01, -4.7D-01, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.771900 1 Li dxx 29 3.785434 1 Li dzz - 6 -2.548976 1 Li s 10 -2.413365 1 Li s - 27 2.176853 1 Li dyy 7 1.897699 1 Li px - 98 1.896081 6 Li s 95 1.883443 6 Li px - 9 1.854078 1 Li pz 97 1.802097 6 Li pz + 24 3.961966 1 Li dxx 29 3.683120 1 Li dzz + 52 -3.015412 4 H s 7 2.795605 1 Li px + 6 -2.408652 1 Li s 27 1.869507 1 Li dyy + 14 1.831948 1 Li s 9 1.818549 1 Li pz + 98 1.791585 6 Li s 114 -1.750999 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.975932D-01 - MO Center= 2.4D-02, -1.2D+00, -1.2D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.061680D-01 + MO Center= 2.2D-01, 2.2D+00, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.546063 4 H s 32 -3.043282 2 H s - 68 -2.299770 5 Li pz 88 -2.150138 5 Li dzz - 124 2.065541 7 Li px 141 1.960401 7 Li dxx - 73 1.786572 5 Li s 131 -1.739366 7 Li s - 65 1.676827 5 Li s 123 -1.590475 7 Li s + 98 2.992250 6 Li s 33 -2.536805 2 H s + 53 -2.517443 4 H s 102 -2.504116 6 Li s + 24 -2.395046 1 Li dxx 29 -2.380033 1 Li dzz + 7 -1.552945 1 Li px 6 1.528270 1 Li s + 9 -1.474483 1 Li pz 73 1.316867 5 Li s - Vector 98 Occ=0.000000D+00 E= 5.129046D-01 - MO Center= 2.6D-01, 1.7D+00, 2.6D-01, r^2= 1.2D+01 + Vector 98 Occ=0.000000D+00 E= 5.093637D-01 + MO Center= -1.7D-02, -1.2D+00, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.883764 6 Li s 102 -3.444532 6 Li s - 33 -2.810774 2 H s 53 -2.821268 4 H s - 29 -2.348382 1 Li dzz 24 -2.320443 1 Li dxx - 32 1.784176 2 H s 52 1.745734 4 H s - 73 1.478942 5 Li s 8 -1.462725 1 Li py + 65 2.431845 5 Li s 88 -2.424590 5 Li dzz + 68 -2.410194 5 Li pz 123 -2.300019 7 Li s + 73 2.227522 5 Li s 131 -2.188074 7 Li s + 141 2.198324 7 Li dxx 124 2.137519 7 Li px + 9 -1.924586 1 Li pz 7 1.839146 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.245837D-01 + MO Center= 1.2D-01, -4.3D-01, 1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.512018 1 Li s 95 3.031718 6 Li px + 97 2.895894 6 Li pz 112 -2.852660 6 Li dxx + 117 -2.769086 6 Li dzz 32 2.406518 2 H s + 52 2.364587 4 H s 26 2.290673 1 Li dxz + 102 -2.296335 6 Li s 123 -2.145529 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.348458D-01 + MO Center= 5.3D-01, 3.3D+00, 5.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.114043 6 Li s 14 -6.020870 1 Li s + 149 3.623238 8 H s 42 -3.544220 3 H s + 150 -3.185431 8 H s 43 3.050906 3 H s + 95 1.722604 6 Li px 97 1.672851 6 Li pz + 73 -1.533625 5 Li s 131 -1.519675 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.636352D-01 + MO Center= -3.1D-01, -1.5D+00, -1.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.062853 2 H s 52 -4.072185 4 H s + 33 -2.215578 2 H s 9 1.999667 1 Li pz + 7 -1.805131 1 Li px 127 1.766691 7 Li s + 53 1.653852 4 H s 65 1.589270 5 Li s + 123 -1.553022 7 Li s 69 -1.474846 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.793512D-01 + MO Center= 5.3D-02, -1.6D+00, -1.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.925926 6 Li s 52 3.782952 4 H s + 6 -3.366609 1 Li s 98 3.229240 6 Li s + 32 3.141142 2 H s 53 -3.112143 4 H s + 33 -2.983975 2 H s 102 -2.906627 6 Li s + 24 2.540481 1 Li dxx 29 2.524158 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.088490D-01 + MO Center= 2.1D-01, -1.3D+00, -2.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.034529 4 H s 32 -2.685263 2 H s + 131 2.096327 7 Li s 73 -1.982304 5 Li s + 65 -1.389447 5 Li s 123 1.249127 7 Li s + 127 -1.243260 7 Li s 69 1.172739 5 Li s + 97 0.965091 6 Li pz 17 -0.958027 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.315459D-01 + MO Center= -1.9D-02, -1.3D+00, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.046451 6 Li s 32 2.821778 2 H s + 52 2.358054 4 H s 14 -2.011897 1 Li s + 98 1.324655 6 Li s 123 -1.270702 7 Li s + 95 1.243507 6 Li px 65 -1.117112 5 Li s + 124 -1.090624 7 Li px 97 1.049164 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.769372D-01 + MO Center= -3.4D-01, -1.5D+00, -2.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.599401 4 H s 32 3.426977 2 H s + 9 -2.177184 1 Li pz 7 2.049642 1 Li px + 29 -1.538832 1 Li dzz 24 1.413980 1 Li dxx + 97 -1.232779 6 Li pz 95 1.065441 6 Li px + 39 -0.898016 2 H pz 57 0.856433 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.151120D-01 + MO Center= 2.8D-01, -1.3D+00, 8.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.947249 7 Li s 112 -0.866389 6 Li dxx + 65 -0.847257 5 Li s 117 0.848479 6 Li dzz + 59 -0.797049 4 H pz 97 -0.777759 6 Li pz + 37 0.727782 2 H px 69 -0.691728 5 Li s + 127 0.663384 7 Li s 95 0.573831 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.202534D-01 + MO Center= -8.9D-02, -2.0D-01, 1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.333262 6 Li s 32 -2.016246 2 H s + 6 2.002089 1 Li s 52 -1.974577 4 H s + 98 -1.957684 6 Li s 33 1.833010 2 H s + 53 1.728813 4 H s 7 0.977460 1 Li px + 14 -0.925988 1 Li s 9 0.915469 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.263726D-01 + MO Center= 4.8D-01, 3.1D+00, 5.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.967604 2 H s 52 0.956457 4 H s + 6 -0.815558 1 Li s 41 -0.690722 3 H s + 14 0.686448 1 Li s 33 -0.673988 2 H s + 148 -0.645929 8 H s 53 -0.636486 4 H s + 154 -0.603802 8 H px 156 -0.599451 8 H pz + + Vector 109 Occ=0.000000D+00 E= 8.468710D-01 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852455 3 H px 49 -0.851537 3 H pz + 154 -0.848244 8 H px 156 0.847158 8 H pz + 69 -0.216521 5 Li s 127 0.205940 7 Li s + 131 -0.129428 7 Li s 73 0.108025 5 Li s + 33 0.070351 2 H s 99 0.068351 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.519740D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.493610 6 Li s 155 1.182117 8 H py + 48 -1.173031 3 H py 10 -0.872819 1 Li s + 14 0.750680 1 Li s 102 -0.633270 6 Li s + 32 0.592281 2 H s 52 0.569338 4 H s + 53 -0.564165 4 H s 33 -0.555520 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.892625D-01 + MO Center= -2.7D-02, -1.3D+00, -6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.892336 6 Li s 53 1.401986 4 H s + 123 -1.358791 7 Li s 33 1.315618 2 H s + 65 -1.234181 5 Li s 115 -1.122583 6 Li dyy + 69 -0.909068 5 Li s 6 0.892979 1 Li s + 127 -0.857700 7 Li s 59 -0.664556 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.120002D+00 + MO Center= -3.4D-01, -7.4D-01, -9.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.292514 5 Li dxy 139 -1.088945 7 Li dyz + 84 -0.606668 5 Li dxy 145 0.498611 7 Li dyz + 127 0.412704 7 Li s 13 -0.406369 1 Li pz + 69 -0.393195 5 Li s 131 0.392263 7 Li s + 11 0.386599 1 Li px 65 0.382925 5 Li s + + Vector 113 Occ=0.000000D+00 E= 1.123990D+00 + MO Center= -5.7D-01, -7.6D-01, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.063630 5 Li dxz 137 -1.012665 7 Li dxz + 85 -0.638259 5 Li dxz 33 0.604075 2 H s + 143 0.584404 7 Li dxz 53 -0.515774 4 H s + 77 0.486472 5 Li dxx 140 -0.456005 7 Li dzz + 73 -0.414120 5 Li s 7 -0.367701 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.126482D+00 + MO Center= -8.6D-01, -7.6D-01, -5.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.345821 1 Li s 6 -1.680897 1 Li s + 139 -1.380124 7 Li dyz 78 -1.219612 5 Li dxy + 131 -0.879865 7 Li s 73 -0.832057 5 Li s + 145 0.745679 7 Li dyz 53 0.671592 4 H s + 84 0.664225 5 Li dxy 98 -0.607373 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.132001D+00 + MO Center= -6.9D-01, -8.1D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.171425 6 Li s 102 -1.149796 6 Li s + 98 0.892728 6 Li s 14 0.699364 1 Li s + 137 0.700718 7 Li dxz 6 -0.684363 1 Li s + 140 0.679418 7 Li dzz 77 0.652367 5 Li dxx + 79 0.619508 5 Li dxz 65 -0.583888 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.144216D+00 + MO Center= -1.9D-01, -1.1D+00, -1.4D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.413455 1 Li s 14 -3.258684 1 Li s + 10 2.096642 1 Li s 123 -2.057409 7 Li s + 65 -1.990553 5 Li s 27 -1.521497 1 Li dyy + 131 1.258316 7 Li s 73 1.220607 5 Li s + 98 -1.184759 6 Li s 24 -1.042409 1 Li dxx + + Vector 117 Occ=0.000000D+00 E= 1.148672D+00 + MO Center= 6.6D-01, -1.3D+00, 5.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.403330 6 Li s 102 -2.037336 6 Li s + 53 -1.894854 4 H s 33 -1.679714 2 H s + 6 -1.633783 1 Li s 65 1.225732 5 Li s + 98 1.207739 6 Li s 52 -1.180234 4 H s + 115 -1.178589 6 Li dyy 123 1.153748 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.156611D+00 + MO Center= 4.8D-01, -1.3D+00, 2.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.804848 6 Li s 14 -1.484059 1 Li s + 115 -1.014966 6 Li dyy 110 0.951733 6 Li dyz + 107 0.885735 6 Li dxy 112 -0.740113 6 Li dxx + 131 0.737038 7 Li s 117 -0.708044 6 Li dzz + 65 0.682465 5 Li s 73 0.680551 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.164839D+00 + MO Center= -2.4D-01, -1.0D+00, -1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.434360 7 Li s 33 2.283120 2 H s + 53 -2.114991 4 H s 65 2.033665 5 Li s + 32 1.532808 2 H s 52 -1.533387 4 H s + 146 0.950678 7 Li dzz 136 -0.876181 7 Li dxy + 95 0.867120 6 Li px 127 -0.870938 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.170352D+00 + MO Center= 1.8D-01, -1.2D+00, 2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.084518 7 Li s 94 -2.042795 6 Li s + 53 1.923386 4 H s 98 -1.814129 6 Li s + 65 -1.738777 5 Li s 108 -1.382843 6 Li dxz + 33 1.259343 2 H s 114 1.102451 6 Li dxz + 10 1.025750 1 Li s 14 1.022165 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.175225D+00 + MO Center= -3.1D-01, -9.6D-01, -2.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.850121 2 H s 65 -1.606253 5 Li s + 53 -1.424921 4 H s 32 1.307476 2 H s + 123 1.126866 7 Li s 52 -1.095688 4 H s + 86 0.969855 5 Li dyy 144 -0.869701 7 Li dyy + 9 -0.772343 1 Li pz 97 -0.761464 6 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.179942D+00 + MO Center= 6.8D-01, -1.3D+00, 6.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.272267 6 Li dxy 110 -1.230842 6 Li dyz + 131 1.073746 7 Li s 73 -1.056421 5 Li s + 127 -0.897408 7 Li s 32 0.881831 2 H s + 69 0.876102 5 Li s 33 0.862027 2 H s + 52 -0.841175 4 H s 53 -0.825277 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.187962D+00 + MO Center= -5.6D-01, -8.6D-01, -5.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.638946 6 Li s 53 -1.470025 4 H s + 33 -1.447791 2 H s 10 1.244939 1 Li s + 14 -0.898512 1 Li s 81 0.880683 5 Li dyz + 136 0.884835 7 Li dxy 131 0.717386 7 Li s + 73 0.670159 5 Li s 95 -0.636553 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.189748D+00 + MO Center= -5.6D-01, -8.0D-01, -7.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.034124 5 Li s 123 -1.970454 7 Li s + 131 1.668530 7 Li s 73 -1.626288 5 Li s + 69 1.208113 5 Li s 127 -1.176028 7 Li s + 52 -1.029580 4 H s 32 0.979896 2 H s + 81 0.754005 5 Li dyz 136 -0.685475 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.215204D+00 + MO Center= -8.4D-01, -1.5D+00, -8.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.200997 6 Li s 6 3.982872 1 Li s + 123 1.619992 7 Li s 65 1.596820 5 Li s + 14 -1.544669 1 Li s 27 -1.534564 1 Li dyy + 115 1.425940 6 Li dyy 117 1.398508 6 Li dzz + 112 1.386895 6 Li dxx 10 1.202609 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.221445D+00 + MO Center= -7.6D-01, -1.4D+00, -7.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.355324 6 Li s 6 -2.172727 1 Li s + 10 -1.456735 1 Li s 115 -1.424313 6 Li dyy + 98 1.312345 6 Li s 117 -1.100700 6 Li dzz + 112 -1.081837 6 Li dxx 19 1.004779 1 Li dxy + 22 0.945029 1 Li dyz 26 -0.942624 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.257780D+00 + MO Center= -9.9D-01, -1.5D+00, -9.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.717595 7 Li s 65 -1.525307 5 Li s + 22 1.301676 1 Li dyz 19 -1.218072 1 Li dxy + 131 -1.142329 7 Li s 28 -1.109122 1 Li dyz + 73 1.089857 5 Li s 25 1.058234 1 Li dxy + 7 0.948191 1 Li px 9 -0.944293 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.301432D+00 + MO Center= -8.7D-01, -1.4D+00, -8.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.438004 5 Li s 131 -1.415083 7 Li s + 65 -1.060178 5 Li s 123 0.980895 7 Li s + 18 -0.846171 1 Li dxx 23 0.822673 1 Li dzz + 17 0.776563 1 Li pz 15 -0.769097 1 Li px + 32 -0.765164 2 H s 52 0.766920 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.311958D+00 + MO Center= -8.1D-01, -1.4D+00, -7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.586974 6 Li s 14 3.467341 1 Li s + 123 3.411436 7 Li s 65 3.336245 5 Li s + 131 -1.503484 7 Li s 73 -1.474110 5 Li s + 26 1.456579 1 Li dxz 6 -1.356323 1 Li s + 115 1.295204 6 Li dyy 20 -1.283530 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.338689D+00 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.707694 3 H s 148 -6.704650 8 H s + 47 2.895309 3 H px 49 2.898963 3 H pz + 154 2.896467 8 H px 156 2.900100 8 H pz + 102 -1.960941 6 Li s 14 1.544097 1 Li s + 149 -1.043131 8 H s 42 1.035017 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.400676D+00 + MO Center= -2.4D-01, -1.2D+00, -2.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.636905 5 Li s 123 4.505156 7 Li s + 83 -1.767123 5 Li dxx 146 -1.731809 7 Li dzz + 86 -1.697619 5 Li dyy 144 -1.656046 7 Li dyy + 88 -1.461830 5 Li dzz 98 -1.418231 6 Li s + 141 -1.421484 7 Li dxx 82 -1.227794 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.447897D+00 + MO Center= -1.3D-01, -1.1D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.202330 5 Li s 123 -10.155182 7 Li s + 83 -3.641839 5 Li dxx 146 3.635884 7 Li dzz + 88 -3.461284 5 Li dzz 141 3.444456 7 Li dxx + 86 -3.418443 5 Li dyy 144 3.406468 7 Li dyy + 82 -2.017237 5 Li dzz 135 2.014990 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.487228D+00 + MO Center= -5.1D-01, -9.9D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.520113 7 Li s 65 12.347898 5 Li s + 6 8.971153 1 Li s 94 7.360680 6 Li s + 141 -4.455099 7 Li dxx 88 -4.401786 5 Li dzz + 144 -4.128049 7 Li dyy 146 -4.122461 7 Li dzz + 83 -4.064327 5 Li dxx 86 -4.077530 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.512529D+00 + MO Center= -3.3D-01, -9.4D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.256016 5 Li s 123 -12.103065 7 Li s + 88 -4.241380 5 Li dzz 141 4.184064 7 Li dxx + 83 -4.032568 5 Li dxx 146 3.994832 7 Li dzz + 86 -3.883392 5 Li dyy 144 3.832065 7 Li dyy + 80 -2.192688 5 Li dyy 138 2.158931 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.533098D+00 + MO Center= 4.7D-01, -1.3D+00, 4.2D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.900952 6 Li s 65 -7.163692 5 Li s + 123 -7.044394 7 Li s 112 -6.713148 6 Li dxx + 117 -6.740911 6 Li dzz 6 6.252880 1 Li s + 115 -6.104121 6 Li dyy 109 -3.546123 6 Li dyy + 90 -3.319690 6 Li s 106 -2.999916 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.609942D+00 + MO Center= -7.0D-01, -1.5D+00, -6.8D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.809543 1 Li s 94 -8.328862 6 Li s + 24 -7.571114 1 Li dxx 29 -7.575383 1 Li dzz + 27 -6.558388 1 Li dyy 21 -3.868803 1 Li dyy + 123 -3.807646 7 Li s 65 -3.665238 5 Li s + 2 -3.639543 1 Li s 112 3.605223 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.236495D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.741459 1 Li s 102 -1.537844 6 Li s + 148 1.430157 8 H s 41 1.418390 3 H s + 40 -1.118304 3 H s 147 -1.122505 8 H s + 42 -1.027972 3 H s 149 -1.025481 8 H s + 98 0.529193 6 Li s 43 0.484099 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364587D+00 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.815902 6 Li s 41 3.717918 3 H s + 148 -3.713148 8 H s 14 -2.676368 1 Li s + 42 -2.034296 3 H s 149 2.034911 8 H s + 150 -1.520810 8 H s 43 1.492020 3 H s + 40 -1.096236 3 H s 147 1.092863 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.383468D+00 + MO Center= -2.6D-02, -1.5D+00, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.644342 2 H s 52 3.418311 4 H s + 31 -2.131778 2 H s 51 -1.977769 4 H s + 33 -1.240816 2 H s 30 1.217045 2 H s + 50 1.126629 4 H s 53 -1.099135 4 H s + 98 0.989457 6 Li s 102 -0.850082 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.414176D+00 + MO Center= 1.7D-01, -1.5D+00, 3.8D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.813755 4 H s 32 3.473655 2 H s + 51 2.131585 4 H s 31 -1.962952 2 H s + 50 -1.215775 4 H s 30 1.123596 2 H s + 97 -0.969763 6 Li pz 95 0.857669 6 Li px + 33 -0.794834 2 H s 53 0.777426 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.238368D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.559504 3 H s 148 0.557528 8 H s + 44 0.520370 3 H px 46 0.520994 3 H pz + 151 -0.519235 8 H px 153 -0.519915 8 H pz + 102 -0.438947 6 Li s 47 -0.387596 3 H px + 49 -0.388075 3 H pz 154 0.387042 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536594D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.786133 7 Li s 73 0.769619 5 Li s + 151 0.592559 8 H px 153 -0.591598 8 H pz + 44 0.587777 3 H px 46 -0.586937 3 H pz + 154 -0.285798 8 H px 156 0.285327 8 H pz + 47 -0.283762 3 H px 49 0.283406 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.556813D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.019661 6 Li s 45 -0.837103 3 H py + 152 -0.832195 8 H py 53 -0.723505 4 H s + 33 -0.712380 2 H s 48 0.413160 3 H py + 155 0.411175 8 H py 102 -0.370173 6 Li s + 94 0.365280 6 Li s 99 -0.264785 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.714093D+00 + MO Center= 1.0D-01, -1.5D+00, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.885869 4 H py 35 -0.855108 2 H py + 32 0.815349 2 H s 52 -0.817040 4 H s + 58 -0.575557 4 H py 38 0.556730 2 H py + 73 0.341001 5 Li s 97 -0.329084 6 Li pz + 131 -0.323204 7 Li s 95 0.316123 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.739947D+00 + MO Center= 2.9D-02, -1.5D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.897779 2 H s 35 -0.887582 2 H py + 52 0.866330 4 H s 55 -0.856734 4 H py + 38 0.595699 2 H py 58 0.573892 4 H py + 94 -0.530858 6 Li s 14 -0.479882 1 Li s + 53 0.453865 4 H s 33 0.437898 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.822017D+00 + MO Center= -1.2D-01, -1.5D+00, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.519977 1 Li s 36 -0.899337 2 H pz + 54 -0.782749 4 H px 39 0.678056 2 H pz + 32 -0.633140 2 H s 10 -0.621764 1 Li s + 9 0.617350 1 Li pz 57 0.589668 4 H px + 7 0.524834 1 Li px 102 0.507688 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839325D+00 + MO Center= 1.9D-01, -1.5D+00, -8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.027612 4 H s 32 0.956201 2 H s + 54 -0.960586 4 H px 36 0.844155 2 H pz + 7 0.794686 1 Li px 57 0.741079 4 H px + 9 -0.732140 1 Li pz 39 -0.651843 2 H pz + 11 -0.414123 1 Li px 73 -0.391470 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.846471D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646483 3 H px 46 -0.645022 3 H pz + 151 -0.641622 8 H px 153 0.640219 8 H pz + 47 -0.469820 3 H px 49 0.468744 3 H pz + 154 0.466903 8 H px 156 -0.465894 8 H pz + 69 0.066310 5 Li s 127 -0.063128 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849155D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910290 8 H py 45 0.903873 3 H py + 155 0.664566 8 H py 48 -0.660145 3 H py + 98 0.393475 6 Li s 10 -0.291751 1 Li s + 6 -0.207634 1 Li s 14 0.148075 1 Li s + 94 0.100262 6 Li s 150 -0.093626 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.981170D+00 + MO Center= 2.5D-02, -1.5D+00, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.146950 5 Li s 123 -1.096806 7 Li s + 34 0.908447 2 H px 56 -0.896195 4 H pz + 37 -0.826129 2 H px 59 0.818325 4 H pz + 73 -0.373077 5 Li s 131 0.367050 7 Li s + 97 0.324699 6 Li pz 95 -0.317923 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.989372D+00 + MO Center= 1.2D-01, -1.5D+00, 6.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.385967 6 Li s 65 -1.199759 5 Li s + 123 -1.116866 7 Li s 56 0.836316 4 H pz + 34 0.816506 2 H px 59 -0.754507 4 H pz + 37 -0.738527 2 H px 115 -0.674299 6 Li dyy + 14 0.553084 1 Li s 112 -0.500877 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.309371D+00 + MO Center= -2.7D-01, -1.1D+00, -1.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.992098 7 Li s 94 2.889887 6 Li s + 65 2.818288 5 Li s 6 -1.461849 1 Li s + 118 -0.913432 7 Li s 89 -0.896190 6 Li s + 60 -0.852754 5 Li s 144 -0.763288 7 Li dyy + 146 -0.752257 7 Li dzz 141 -0.726289 7 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.335537D+00 + MO Center= -5.5D-01, -7.7D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.387093 5 Li s 123 -3.240103 7 Li s + 131 -1.188231 7 Li s 73 1.177886 5 Li s + 60 -1.156358 5 Li s 118 1.113326 7 Li s + 61 0.906247 5 Li s 86 -0.878639 5 Li dyy + 83 -0.870647 5 Li dxx 88 -0.871942 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.376009D+00 + MO Center= -6.2D-01, -1.3D+00, -5.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.096088 1 Li s 123 1.617588 7 Li s + 65 1.562124 5 Li s 1 -1.165601 1 Li s + 94 -1.108311 6 Li s 102 -0.991556 6 Li s + 2 0.962025 1 Li s 14 0.876152 1 Li s + 27 -0.781663 1 Li dyy 24 -0.731437 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.420380D+00 + MO Center= 8.9D-02, -1.5D+00, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.061046 1 Li s 94 2.850269 6 Li s + 89 -1.160385 6 Li s 90 0.991009 6 Li s + 1 -0.981982 1 Li s 27 -0.812358 1 Li dyy + 24 -0.805506 1 Li dxx 29 -0.804031 1 Li dzz + 2 0.746924 1 Li s 111 -0.746069 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.045098D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.682738 3 H s 148 -1.682045 8 H s + 102 -1.242744 6 Li s 47 0.947895 3 H px + 49 0.949085 3 H pz 154 0.947945 8 H px + 156 0.949120 8 H pz 14 0.897933 1 Li s + 44 -0.830137 3 H px 46 -0.831176 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782111D+00 - MO Center= 1.4D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.784080D+00 + MO Center= 1.6D+00, -7.3D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586861 5 Li s 61 0.437567 5 Li s + 60 0.586896 5 Li s 61 0.437504 5 Li s + 65 0.075570 5 Li s 73 -0.053575 5 Li s + 88 -0.034431 5 Li dzz 83 -0.033359 5 Li dxx + 86 -0.031846 5 Li dyy 131 0.028582 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.781841D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.783282D+00 + MO Center= -2.9D+00, -7.5D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586843 7 Li s 119 0.437605 7 Li s + 118 0.586881 7 Li s 119 0.437532 7 Li s + 123 0.075002 7 Li s 131 -0.054037 7 Li s + 141 -0.034226 7 Li dxx 146 -0.033310 7 Li dzz + 144 -0.031652 7 Li dyy 73 0.028684 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.773501D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.767671D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587242 6 Li s 90 0.435370 6 Li s + 89 0.587186 6 Li s 90 0.435234 6 Li s + 94 0.079380 6 Li s 117 -0.041489 6 Li dzz + 112 -0.041182 6 Li dxx 115 -0.035313 6 Li dyy + 102 -0.030376 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.748913D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751843D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587291 1 Li s 2 0.433544 1 Li s + 1 0.587309 1 Li s 2 0.433316 1 Li s + 6 0.097481 1 Li s 14 -0.052777 1 Li s + 24 -0.047473 1 Li dxx 29 -0.047548 1 Li dzz + 27 -0.040632 1 Li dyy 10 0.033460 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.506979D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.448178D-01 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246767 3 H s 148 0.246402 8 H s - 42 0.190063 3 H s 149 0.188052 8 H s - 40 0.182231 3 H s 147 0.182108 8 H s + 41 0.246975 3 H s 148 0.246751 8 H s + 149 0.187858 8 H s 42 0.186748 3 H s + 40 0.182413 3 H s 147 0.182407 8 H s + 102 0.045690 6 Li s 98 0.042602 6 Li s + 53 -0.032628 4 H s 33 -0.032113 2 H s - Vector 6 Occ=1.000000D+00 E=-2.892973D-01 - MO Center= -4.9D-03, -1.3D+00, 1.0D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.902048D-01 + MO Center= 2.8D-02, -1.4D+00, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.300594 2 H s 52 0.286759 4 H s - 94 0.189772 6 Li s 6 0.178704 1 Li s - 31 0.173549 2 H s 51 0.164684 4 H s + 52 0.305757 4 H s 32 0.301536 2 H s + 6 0.179193 1 Li s 94 0.173566 6 Li s + 31 0.168693 2 H s 51 0.168877 4 H s + 30 0.115360 2 H s 50 0.115563 4 H s + 98 0.110659 6 Li s 123 0.103318 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.617633D-01 - MO Center= 8.9D-02, -1.3D+00, -3.2D-03, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.631999D-01 + MO Center= 3.1D-02, -1.4D+00, 3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.335102 4 H s 32 0.319829 2 H s - 51 -0.192592 4 H s 31 0.185514 2 H s - 65 -0.153647 5 Li s 123 0.150961 7 Li s + 52 -0.337249 4 H s 32 0.334248 2 H s + 31 0.188636 2 H s 51 -0.187985 4 H s + 123 0.146389 7 Li s 65 -0.143600 5 Li s + 30 0.124909 2 H s 50 -0.124590 4 H s + 119 -0.057538 7 Li s 61 0.056078 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.592046D-01 - MO Center= -1.6D+00, -2.1D-01, -4.3D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.597683D-01 + MO Center= -9.1D-01, -4.3D-01, -9.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.478291 7 Li s 123 0.464305 7 Li s - 69 0.380221 5 Li s 65 0.372726 5 Li s - 102 -0.249488 6 Li s 124 -0.198746 7 Li px - 98 -0.188947 6 Li s 33 -0.184627 2 H s - 14 0.183635 1 Li s 68 -0.156725 5 Li pz + 69 0.444598 5 Li s 127 0.446536 7 Li s + 65 0.421540 5 Li s 123 0.420297 7 Li s + 102 -0.257748 6 Li s 53 -0.186342 4 H s + 33 -0.185007 2 H s 68 -0.176985 5 Li pz + 124 -0.175260 7 Li px 98 -0.137901 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.556180D-01 - MO Center= -3.7D-01, -1.4D-01, -1.5D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.565914D-01 + MO Center= -8.3D-01, -4.0D-01, -8.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.566642 5 Li s 131 -0.556538 7 Li s - 65 0.463323 5 Li s 69 0.452816 5 Li s - 123 -0.372604 7 Li s 127 -0.370090 7 Li s - 53 -0.236912 4 H s 68 -0.220946 5 Li pz - 33 0.203602 2 H s 17 0.197800 1 Li pz + 73 0.624974 5 Li s 131 -0.625189 7 Li s + 65 0.421141 5 Li s 123 -0.420330 7 Li s + 127 -0.419703 7 Li s 69 0.416393 5 Li s + 17 0.232744 1 Li pz 15 -0.228764 1 Li px + 53 -0.224614 4 H s 33 0.223220 2 H s - Vector 10 Occ=0.000000D+00 E=-1.463204D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.442432D-01 + MO Center= 1.6D+00, -1.4D+00, 1.6D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.677540 6 Li s 102 0.385165 6 Li s - 94 0.325788 6 Li s 6 -0.182179 1 Li s - 10 -0.155784 1 Li s 101 0.150616 6 Li pz + 98 0.765488 6 Li s 102 0.456859 6 Li s + 14 -0.386043 1 Li s 10 -0.295233 1 Li s + 94 0.273675 6 Li s 6 -0.196540 1 Li s + 33 -0.140379 2 H s 53 -0.138902 4 H s + 99 0.129869 6 Li px 101 0.127702 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.283283D-01 - MO Center= -7.1D-01, -2.4D+00, -6.6D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.272937D-01 + MO Center= -5.8D-01, -2.4D+00, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.116490 1 Li s 10 0.699680 1 Li s - 102 -0.413723 6 Li s 131 -0.308481 7 Li s - 33 -0.304666 2 H s 73 -0.304592 5 Li s - 53 -0.300647 4 H s 98 0.209622 6 Li s - 6 0.188613 1 Li s 100 -0.154635 6 Li py + 14 0.913358 1 Li s 10 0.678659 1 Li s + 102 -0.321607 6 Li s 33 -0.282214 2 H s + 53 -0.272295 4 H s 131 -0.250714 7 Li s + 73 -0.242459 5 Li s 98 0.225360 6 Li s + 100 -0.195002 6 Li py 6 0.153142 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.171359D-01 - MO Center= -6.6D-01, -7.1D-01, -5.1D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.202397D-01 + MO Center= -6.1D-01, -6.5D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.265508 1 Li s 130 -0.241334 7 Li pz - 70 -0.224598 5 Li px 100 0.219198 6 Li py - 129 0.163007 7 Li py 99 0.161293 6 Li px - 101 0.156977 6 Li pz 6 0.156155 1 Li s + 14 0.502008 1 Li s 10 0.363723 1 Li s + 131 -0.297220 7 Li s 73 -0.288974 5 Li s + 100 0.215102 6 Li py 130 -0.189323 7 Li pz + 70 -0.184788 5 Li px 6 0.179516 1 Li s + 53 -0.168637 4 H s 33 -0.163129 2 H s - Vector 13 Occ=0.000000D+00 E=-1.081650D-01 - MO Center= -8.4D-02, -5.9D-01, -7.2D-02, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.089734D-01 + MO Center= -6.6D-02, -7.8D-01, -8.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.492371 5 Li s 131 -1.484262 7 Li s - 33 0.628270 2 H s 53 -0.611130 4 H s - 15 -0.576409 1 Li px 17 0.576925 1 Li pz - 101 -0.361940 6 Li pz 99 0.354544 6 Li px - 128 -0.278825 7 Li px 72 0.255817 5 Li pz + 73 0.967883 5 Li s 131 -0.969468 7 Li s + 33 0.624114 2 H s 53 -0.623414 4 H s + 17 0.421776 1 Li pz 15 -0.419024 1 Li px + 101 -0.370280 6 Li pz 99 0.359575 6 Li px + 128 -0.245500 7 Li px 72 0.236074 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.010457D-01 - MO Center= -2.9D-01, -1.3D+00, -2.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.027463D-01 + MO Center= -3.8D-01, -1.3D+00, -3.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.440363 7 Li py 71 0.424127 5 Li py - 101 0.289754 6 Li pz 99 -0.277159 6 Li px - 53 0.253123 4 H s 33 -0.243780 2 H s - 70 -0.218116 5 Li px 130 0.218588 7 Li pz + 129 -0.445194 7 Li py 71 0.438875 5 Li py + 101 0.237004 6 Li pz 99 -0.231246 6 Li px + 130 0.191400 7 Li pz 70 -0.188823 5 Li px + 67 0.146668 5 Li py 125 -0.144988 7 Li py + 33 -0.131869 2 H s 123 -0.129194 7 Li s - Vector 15 Occ=0.000000D+00 E=-9.552776D-02 - MO Center= 6.7D-01, -5.3D-01, 5.6D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.315117D-02 + MO Center= 5.7D-01, -6.5D-01, 5.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.253830 6 Li s 14 -1.628367 1 Li s - 43 -0.848592 3 H s 100 0.788784 6 Li py - 150 0.736805 8 H s 103 -0.357395 6 Li px - 105 -0.358613 6 Li pz 98 -0.334535 6 Li s - 104 0.304022 6 Li py 15 -0.296417 1 Li px + 102 2.587732 6 Li s 14 -2.217661 1 Li s + 100 0.810137 6 Li py 43 -0.755715 3 H s + 150 0.669994 8 H s 103 -0.409161 6 Li px + 105 -0.403296 6 Li pz 12 -0.393137 1 Li py + 104 0.374525 6 Li py 15 -0.344409 1 Li px - Vector 16 Occ=0.000000D+00 E=-8.841894D-02 - MO Center= -1.1D-01, -5.3D-01, -1.9D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.764296D-02 + MO Center= 2.2D-03, -8.8D-01, -3.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.834989 6 Li s 14 -1.399468 1 Li s - 53 -0.739019 4 H s 33 -0.701177 2 H s - 12 -0.513589 1 Li py 72 0.489099 5 Li pz - 128 0.490485 7 Li px 69 0.466393 5 Li s - 127 0.450270 7 Li s 103 -0.423714 6 Li px + 102 1.351283 6 Li s 53 -0.928160 4 H s + 33 -0.899744 2 H s 14 -0.650299 1 Li s + 72 0.520549 5 Li pz 128 0.522302 7 Li px + 69 0.484554 5 Li s 127 0.479024 7 Li s + 101 -0.396965 6 Li pz 99 -0.387580 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.513342D-02 - MO Center= 4.4D-01, -1.1D+00, 4.0D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.562921D-02 + MO Center= 4.7D-01, -1.2D+00, 3.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.166456 4 H s 33 1.151424 2 H s - 73 1.020044 5 Li s 131 -1.005638 7 Li s - 99 0.857230 6 Li px 101 -0.844690 6 Li pz - 130 0.471896 7 Li pz 70 -0.443705 5 Li px - 134 0.360143 7 Li pz 74 -0.340286 5 Li px + 73 1.904652 5 Li s 131 -1.693274 7 Li s + 33 1.277590 2 H s 53 -1.276770 4 H s + 99 0.845401 6 Li px 101 -0.820687 6 Li pz + 130 0.480020 7 Li pz 76 0.476286 5 Li pz + 70 -0.453216 5 Li px 74 -0.425841 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.415474D-02 - MO Center= 3.3D-01, -6.0D-01, 3.3D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.469712D-02 + MO Center= 9.3D-02, -7.1D-01, 1.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.727201 6 Li s 131 -2.314472 7 Li s - 73 -2.105041 5 Li s 150 1.146143 8 H s - 43 -1.020686 3 H s 127 -0.881272 7 Li s - 69 -0.826604 5 Li s 10 0.811646 1 Li s - 104 0.691527 6 Li py 132 -0.631307 7 Li px + 102 4.059435 6 Li s 131 -2.456836 7 Li s + 73 -2.140180 5 Li s 150 0.971942 8 H s + 43 -0.894903 3 H s 12 -0.740663 1 Li py + 127 -0.691281 7 Li s 104 0.664945 6 Li py + 69 -0.659936 5 Li s 132 -0.644981 7 Li px - Vector 19 Occ=0.000000D+00 E=-6.938734D-02 - MO Center= 1.4D+00, 8.1D-01, 1.4D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.781531D-02 + MO Center= 4.6D-01, 2.6D-01, 4.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.810739 1 Li s 102 -6.615614 6 Li s - 131 -1.753694 7 Li s 73 -1.494823 5 Li s - 105 0.929348 6 Li pz 103 0.923030 6 Li px - 150 -0.881303 8 H s 10 0.809032 1 Li s - 98 0.780625 6 Li s 17 0.773993 1 Li pz + 102 -4.454409 6 Li s 14 4.343597 1 Li s + 10 1.152079 1 Li s 103 0.704986 6 Li px + 105 0.702781 6 Li pz 131 -0.669810 7 Li s + 98 0.608070 6 Li s 73 -0.587598 5 Li s + 150 -0.525914 8 H s 12 -0.475455 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.507681D-02 - MO Center= -6.1D-01, 1.3D+00, -5.1D-01, r^2= 3.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.648127D-02 + MO Center= 2.0D-01, -1.5D+00, 2.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.881273 6 Li s 131 -4.889120 7 Li s - 73 -4.670869 5 Li s 43 -1.579036 3 H s - 98 1.506410 6 Li s 14 1.169945 1 Li s - 150 1.157563 8 H s 103 -1.003867 6 Li px - 132 -0.961556 7 Li px 76 -0.928457 5 Li pz + 14 9.891514 1 Li s 102 -7.705582 6 Li s + 15 1.668993 1 Li px 17 1.654833 1 Li pz + 53 -1.160273 4 H s 33 -1.134720 2 H s + 131 -0.929357 7 Li s 150 -0.927039 8 H s + 43 0.907582 3 H s 103 0.889045 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.400362D-02 - MO Center= -3.4D-01, -3.1D+00, -3.0D-01, r^2= 3.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.369749D-02 + MO Center= -2.2D-01, 4.7D-01, -1.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.017210 1 Li s 131 -2.025834 7 Li s - 73 -1.980430 5 Li s 53 -1.402456 4 H s - 33 -1.363469 2 H s 15 0.976446 1 Li px - 17 0.979737 1 Li pz 98 0.974163 6 Li s - 10 -0.912736 1 Li s 101 -0.599431 6 Li pz + 102 7.637918 6 Li s 131 -3.787196 7 Li s + 73 -3.680942 5 Li s 98 2.385461 6 Li s + 53 -1.467345 4 H s 33 -1.430347 2 H s + 43 -1.426592 3 H s 103 -1.075585 6 Li px + 150 1.051010 8 H s 105 -1.044931 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.989125D-02 - MO Center= 4.2D-01, 1.6D-01, 4.2D-01, r^2= 4.0D+01 + Vector 22 Occ=0.000000D+00 E=-5.795627D-02 + MO Center= 6.3D-01, -1.5D-01, 6.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.050933 5 Li s 131 -2.929578 7 Li s - 103 -1.452298 6 Li px 105 1.389827 6 Li pz - 76 1.252952 5 Li pz 132 -1.233944 7 Li px - 99 -1.055831 6 Li px 101 1.052311 6 Li pz - 17 -0.885246 1 Li pz 15 0.846798 1 Li px + 131 -4.411948 7 Li s 73 4.358443 5 Li s + 103 -1.744860 6 Li px 105 1.747093 6 Li pz + 132 -1.444006 7 Li px 76 1.432915 5 Li pz + 101 1.276478 6 Li pz 99 -1.247403 6 Li px + 128 -0.793310 7 Li px 72 0.785596 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.347345D-02 - MO Center= -1.1D+00, -5.7D-01, -1.0D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.345389D-02 + MO Center= -3.3D-01, -1.2D+00, -5.5D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.961338 1 Li s 131 -1.604324 7 Li s - 73 -1.441429 5 Li s 10 1.083498 1 Li s - 98 0.974009 6 Li s 134 0.914335 7 Li pz - 74 0.905943 5 Li px 17 -0.618024 1 Li pz - 127 -0.588778 7 Li s 16 0.562151 1 Li py + 14 3.619480 1 Li s 102 -3.496576 6 Li s + 10 1.696183 1 Li s 103 0.915831 6 Li px + 105 0.888198 6 Li pz 74 0.529390 5 Li px + 134 0.531133 7 Li pz 69 -0.509254 5 Li s + 127 -0.493578 7 Li s 104 -0.412731 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.172752D-02 - MO Center= 2.5D+00, -8.0D-01, 2.5D+00, r^2= 3.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.131674D-02 + MO Center= 1.5D+00, -7.5D-01, 1.6D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.111982 6 Li s 14 15.355611 1 Li s - 103 3.348106 6 Li px 105 3.362799 6 Li pz - 10 3.305569 1 Li s 98 -3.186483 6 Li s - 15 2.316769 1 Li px 17 2.217049 1 Li pz - 150 -1.615595 8 H s 43 1.605812 3 H s + 14 15.102303 1 Li s 102 -15.040471 6 Li s + 98 -3.592462 6 Li s 10 3.165490 1 Li s + 103 3.020860 6 Li px 105 2.942020 6 Li pz + 15 2.355510 1 Li px 17 2.329067 1 Li pz + 150 -1.587654 8 H s 43 1.549957 3 H s - Vector 25 Occ=0.000000D+00 E=-5.014480D-02 - MO Center= -1.6D+00, 4.1D-01, -1.6D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-4.956143D-02 + MO Center= -1.6D+00, 1.9D-01, -1.5D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 1.164644 7 Li px 131 1.157297 7 Li s - 76 -1.043494 5 Li pz 128 0.794448 7 Li px - 105 -0.769268 6 Li pz 72 -0.757345 5 Li pz - 15 -0.750039 1 Li px 127 0.731113 7 Li s - 103 0.687687 6 Li px 14 -0.672645 1 Li s + 131 -1.592164 7 Li s 73 1.447647 5 Li s + 132 -1.109783 7 Li px 76 1.060507 5 Li pz + 127 -1.046074 7 Li s 69 1.023543 5 Li s + 128 -0.883762 7 Li px 72 0.865038 5 Li pz + 105 0.808743 6 Li pz 103 -0.691459 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.727966D-02 - MO Center= -2.3D+00, -2.0D+00, -2.0D+00, r^2= 5.0D+01 + Vector 26 Occ=0.000000D+00 E=-4.722414D-02 + MO Center= -2.1D+00, -1.9D+00, -1.9D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.766760 1 Li s 102 -7.477955 6 Li s - 10 3.022068 1 Li s 73 -2.990003 5 Li s - 131 -2.375537 7 Li s 15 1.994736 1 Li px - 16 1.699828 1 Li py 17 1.548458 1 Li pz - 74 1.077496 5 Li px 134 1.053368 7 Li pz + 14 10.574775 1 Li s 102 -4.830132 6 Li s + 10 3.041037 1 Li s 73 -3.032320 5 Li s + 131 -3.018656 7 Li s 15 1.470349 1 Li px + 17 1.360337 1 Li pz 16 1.233487 1 Li py + 134 1.130090 7 Li pz 74 1.100465 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.590574D-02 - MO Center= -1.0D+00, -2.5D+00, -1.2D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.506031D-02 + MO Center= -8.5D-01, -2.1D+00, -8.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.396433 7 Li s 73 3.290315 5 Li s - 17 2.782380 1 Li pz 15 -2.457518 1 Li px - 103 1.033138 6 Li px 105 -0.838894 6 Li pz - 14 0.773578 1 Li s 102 -0.687120 6 Li s - 134 0.526873 7 Li pz 74 -0.452387 5 Li px + 131 -2.760516 7 Li s 73 2.718897 5 Li s + 103 -1.239580 6 Li px 105 1.223580 6 Li pz + 133 0.958466 7 Li py 75 -0.935276 5 Li py + 127 -0.851922 7 Li s 69 0.834647 5 Li s + 13 0.430321 1 Li pz 11 -0.427899 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.278671D-02 - MO Center= 7.7D-01, -1.5D+00, 5.2D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.228391D-02 + MO Center= 5.4D-01, -1.4D+00, 4.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.364086 1 Li pz 15 -2.105509 1 Li px - 103 1.664702 6 Li px 105 -1.542066 6 Li pz - 133 1.092687 7 Li py 75 -1.082155 5 Li py - 76 -0.997118 5 Li pz 132 0.925173 7 Li px - 14 0.838668 1 Li s 102 -0.497728 6 Li s + 131 -3.643899 7 Li s 73 3.616111 5 Li s + 103 -2.010230 6 Li px 105 1.959364 6 Li pz + 76 1.496770 5 Li pz 132 -1.502009 7 Li px + 17 -1.091077 1 Li pz 15 0.972246 1 Li px + 134 0.706058 7 Li pz 74 -0.693957 5 Li px - Vector 29 Occ=0.000000D+00 E=-3.905673D-02 - MO Center= 2.0D-01, -1.1D+00, 1.4D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.631489D-02 + MO Center= -1.5D-01, -2.0D+00, -2.1D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.159312 1 Li s 73 -6.964692 5 Li s - 102 -6.673652 6 Li s 131 -6.162619 7 Li s - 16 3.903819 1 Li py 15 1.768554 1 Li px - 104 1.769640 6 Li py 133 -1.424866 7 Li py - 17 1.374884 1 Li pz 75 -1.334396 5 Li py + 102 13.502044 6 Li s 14 -5.953570 1 Li s + 73 -3.790736 5 Li s 131 -3.671006 7 Li s + 103 -2.167092 6 Li px 105 -2.111909 6 Li pz + 98 1.872653 6 Li s 104 -1.855223 6 Li py + 132 -1.220169 7 Li px 76 -1.213440 5 Li pz - Vector 30 Occ=0.000000D+00 E=-3.823681D-02 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.601781D-02 + MO Center= -7.4D-01, -5.4D-01, -7.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.205792 1 Li s 73 -9.973017 5 Li s - 131 -9.180255 7 Li s 102 7.390218 6 Li s - 16 3.997545 1 Li py 76 -2.430187 5 Li pz - 132 -2.346551 7 Li px 103 -1.190415 6 Li px - 105 -1.104495 6 Li pz 15 1.040533 1 Li px + 14 25.159970 1 Li s 73 -13.463475 5 Li s + 131 -13.222451 7 Li s 16 4.948147 1 Li py + 76 -2.899164 5 Li pz 132 -2.824906 7 Li px + 74 1.976695 5 Li px 134 1.983433 7 Li pz + 15 1.853728 1 Li px 102 1.853064 6 Li s - Vector 31 Occ=0.000000D+00 E=-3.182998D-02 - MO Center= 1.6D-01, -1.2D+00, -8.5D-02, r^2= 8.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.132036D-02 + MO Center= 1.5D-01, -1.4D+00, 4.4D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.384615 1 Li s 131 -17.179104 7 Li s - 73 -15.231067 5 Li s 17 4.784259 1 Li pz - 132 -4.693636 7 Li px 76 -4.558462 5 Li pz - 102 -4.530834 6 Li s 15 4.024021 1 Li px - 104 2.894537 6 Li py 10 2.573980 1 Li s + 14 39.516548 1 Li s 73 -16.309594 5 Li s + 131 -15.904832 7 Li s 102 -6.830273 6 Li s + 15 4.959100 1 Li px 17 4.690393 1 Li pz + 10 4.441550 1 Li s 76 -4.340551 5 Li pz + 132 -4.238806 7 Li px 98 -2.556347 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.112483D-02 - MO Center= -2.2D-01, -2.5D+00, -2.5D-01, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.911957D-02 + MO Center= -1.6D+00, -1.0D+00, -1.8D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -44.033455 7 Li s 73 43.798735 5 Li s - 17 17.812379 1 Li pz 15 -17.642010 1 Li px - 134 6.044351 7 Li pz 74 -5.794237 5 Li px - 75 -5.375286 5 Li py 76 5.316284 5 Li pz - 133 5.301162 7 Li py 132 -5.150191 7 Li px + 14 14.781515 1 Li s 102 -7.173431 6 Li s + 131 -5.195733 7 Li s 10 3.416535 1 Li s + 73 -2.436667 5 Li s 127 -2.335010 7 Li s + 69 -2.179601 5 Li s 134 1.599006 7 Li pz + 103 1.142703 6 Li px 12 1.129665 1 Li py - Vector 33 Occ=0.000000D+00 E=-2.735469D-02 - MO Center= -1.2D+00, -1.2D+00, -4.5D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.695557D-02 + MO Center= -1.3D+00, -1.7D+00, -1.2D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.203759 1 Li s 131 -21.694419 7 Li s - 73 -20.149829 5 Li s 102 -15.558510 6 Li s - 134 5.567578 7 Li pz 16 5.187540 1 Li py - 74 4.501510 5 Li px 17 3.170955 1 Li pz - 103 3.138041 6 Li px 76 -2.649703 5 Li pz + 131 -61.471284 7 Li s 73 60.119926 5 Li s + 17 25.772788 1 Li pz 15 -25.528313 1 Li px + 134 10.156662 7 Li pz 74 -9.838956 5 Li px + 132 -7.121552 7 Li px 76 6.981406 5 Li pz + 75 -5.365287 5 Li py 133 5.364547 7 Li py - Vector 34 Occ=0.000000D+00 E=-2.697100D-02 - MO Center= 4.7D-01, -5.0D-01, -5.3D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.541768D-02 + MO Center= 1.8D+00, -1.5D+00, 9.0D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.152994 5 Li s 14 -7.634629 1 Li s - 15 -5.483177 1 Li px 17 4.946459 1 Li pz - 74 -4.489021 5 Li px 105 -4.435222 6 Li pz - 103 3.752905 6 Li px 131 -3.540275 7 Li s - 134 3.126012 7 Li pz 102 1.913362 6 Li s + 14 13.052135 1 Li s 131 -8.216035 7 Li s + 105 4.012658 6 Li pz 74 3.446124 5 Li px + 103 -3.308722 6 Li px 73 -3.130957 5 Li s + 53 -2.677691 4 H s 33 1.848746 2 H s + 101 -1.558733 6 Li pz 102 -1.518824 6 Li s - Vector 35 Occ=0.000000D+00 E=-2.508186D-02 - MO Center= 4.1D-01, -4.5D-01, 1.7D-01, r^2= 7.3D+01 + Vector 35 Occ=0.000000D+00 E=-2.520448D-02 + MO Center= -6.8D-01, -3.5D-01, 8.7D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.888182 6 Li s 14 -25.582868 1 Li s - 73 -8.295926 5 Li s 105 -7.174696 6 Li pz - 103 -6.923478 6 Li px 17 -6.449727 1 Li pz - 15 -5.905310 1 Li px 131 -5.848692 7 Li s - 10 -3.755517 1 Li s 127 2.053945 7 Li s + 14 36.709810 1 Li s 73 -19.799804 5 Li s + 131 -16.414319 7 Li s 134 5.238070 7 Li pz + 74 4.192887 5 Li px 76 -3.431421 5 Li pz + 10 -2.782642 1 Li s 98 2.700069 6 Li s + 132 -2.534855 7 Li px 16 2.445247 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.343476D-02 - MO Center= 2.6D-01, -7.5D-01, -4.5D-01, r^2= 6.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.361834D-02 + MO Center= -2.0D+00, -5.5D-01, -1.5D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.485821 6 Li s 131 -16.220237 7 Li s - 14 -11.618960 1 Li s 103 -6.334769 6 Li px - 10 5.925236 1 Li s 15 -4.838557 1 Li px - 105 -4.085117 6 Li pz 132 -3.615145 7 Li px - 69 -2.603631 5 Li s 127 -2.440881 7 Li s + 17 6.958808 1 Li pz 15 -5.538404 1 Li px + 103 4.865926 6 Li px 102 -4.772521 6 Li s + 132 3.478353 7 Li px 105 -3.399933 6 Li pz + 14 2.960359 1 Li s 76 -2.915355 5 Li pz + 73 2.716891 5 Li s 33 2.534665 2 H s - Vector 37 Occ=0.000000D+00 E=-2.309691D-02 - MO Center= -2.1D+00, -4.5D-02, -7.2D-01, r^2= 7.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.293147D-02 + MO Center= -8.3D-02, -1.2D+00, -3.7D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.707978 5 Li s 131 -14.979397 7 Li s - 102 -9.051817 6 Li s 76 5.516041 5 Li pz - 17 4.550192 1 Li pz 132 -4.486731 7 Li px - 105 4.291303 6 Li pz 10 -2.750581 1 Li s - 53 2.686061 4 H s 74 -2.506441 5 Li px + 102 51.621084 6 Li s 14 -45.308366 1 Li s + 105 -8.931497 6 Li pz 103 -8.418138 6 Li px + 15 -7.967074 1 Li px 17 -7.833248 1 Li pz + 73 -4.488628 5 Li s 131 -2.165694 7 Li s + 150 -2.147477 8 H s 43 1.996830 3 H s - Vector 38 Occ=0.000000D+00 E=-2.122753D-02 - MO Center= 1.1D-01, -6.5D-01, 7.1D-02, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.000099D-02 + MO Center= 8.3D-01, -1.1D+00, 8.7D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.847545 1 Li s 102 -16.303104 6 Li s - 98 -8.078546 6 Li s 131 -6.857739 7 Li s - 73 -5.650275 5 Li s 10 4.826408 1 Li s - 17 3.503793 1 Li pz 16 3.374748 1 Li py - 15 3.251069 1 Li px 53 3.226514 4 H s + 14 35.143524 1 Li s 131 -17.287415 7 Li s + 73 -16.548402 5 Li s 98 -8.602590 6 Li s + 16 4.605537 1 Li py 10 4.180979 1 Li s + 134 3.793877 7 Li pz 53 3.596584 4 H s + 74 3.590819 5 Li px 33 3.479595 2 H s - Vector 39 Occ=0.000000D+00 E=-1.578359D-02 - MO Center= -4.1D-01, 5.5D-01, -3.6D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.448111D-02 + MO Center= -1.2D+00, 4.0D-01, -1.3D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.046490 5 Li s 131 -21.731172 7 Li s - 15 -10.627213 1 Li px 17 10.571356 1 Li pz - 127 5.712030 7 Li s 69 -5.657740 5 Li s - 11 4.342781 1 Li px 74 -4.144254 5 Li px - 13 -4.059636 1 Li pz 134 4.054037 7 Li pz + 102 21.283177 6 Li s 73 -18.983046 5 Li s + 131 -16.743794 7 Li s 14 15.070669 1 Li s + 10 -6.443322 1 Li s 76 -4.238439 5 Li pz + 132 -3.869185 7 Li px 105 -3.532903 6 Li pz + 103 -3.491215 6 Li px 74 3.330676 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.515910D-02 - MO Center= -2.2D+00, -5.7D-01, -2.1D+00, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.350198D-02 + MO Center= -3.3D-01, 3.6D-01, 1.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.152993 1 Li s 131 -17.879561 7 Li s - 73 -15.920885 5 Li s 102 10.155624 6 Li s - 10 -6.608472 1 Li s 16 3.932953 1 Li py - 132 -3.698612 7 Li px 76 -3.654473 5 Li pz - 33 2.835840 2 H s 53 2.809046 4 H s + 131 19.666383 7 Li s 73 -17.235281 5 Li s + 17 -8.519030 1 Li pz 15 8.468774 1 Li px + 69 6.170652 5 Li s 127 -6.184358 7 Li s + 13 4.579996 1 Li pz 11 -4.458617 1 Li px + 134 -4.433301 7 Li pz 74 3.850468 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.198327D-02 - MO Center= 6.1D-01, 1.3D+00, 6.0D-01, r^2= 5.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.278871D-02 + MO Center= 1.4D-01, 7.5D-01, -8.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.413811 1 Li s 73 -12.287118 5 Li s - 131 -11.855708 7 Li s 102 -8.412579 6 Li s - 98 -5.863743 6 Li s 16 5.271743 1 Li py - 10 5.176646 1 Li s 74 3.530974 5 Li px - 134 3.486295 7 Li pz 99 2.037911 6 Li px + 14 10.425811 1 Li s 10 4.939767 1 Li s + 98 -4.947319 6 Li s 73 -4.784764 5 Li s + 131 -3.558143 7 Li s 16 2.351583 1 Li py + 102 -2.293006 6 Li s 74 2.079211 5 Li px + 13 1.919340 1 Li pz 150 1.916716 8 H s - Vector 42 Occ=0.000000D+00 E=-2.083326D-04 - MO Center= -2.4D-01, -2.0D+00, 5.1D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E=-2.676444D-03 + MO Center= -3.4D-01, -1.9D+00, -2.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.838671 6 Li s 73 -8.041404 5 Li s - 131 -7.060205 7 Li s 14 5.688413 1 Li s - 98 -2.268567 6 Li s 33 2.026640 2 H s - 69 -2.023262 5 Li s 127 -1.999824 7 Li s - 76 -1.770565 5 Li pz 132 -1.693257 7 Li px + 14 4.426462 1 Li s 102 -2.028857 6 Li s + 73 -1.135492 5 Li s 131 -1.047707 7 Li s + 33 0.919489 2 H s 12 0.826575 1 Li py + 16 -0.817994 1 Li py 53 0.772423 4 H s + 100 0.767181 6 Li py 129 0.703311 7 Li py - Vector 43 Occ=0.000000D+00 E= 1.620635D-03 - MO Center= 4.2D-01, 3.6D-01, 6.0D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 1.494037D-03 + MO Center= 5.7D-01, -3.6D-01, 6.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.810429 6 Li s 14 17.787998 1 Li s - 127 4.469958 7 Li s 69 4.187382 5 Li s - 105 3.635993 6 Li pz 103 3.611886 6 Li px - 98 3.286722 6 Li s 33 -2.622070 2 H s - 10 -2.452427 1 Li s 17 2.403896 1 Li pz + 14 25.706500 1 Li s 102 -21.256022 6 Li s + 131 -4.359585 7 Li s 127 3.868901 7 Li s + 103 3.695025 6 Li px 105 3.710675 6 Li pz + 69 3.668681 5 Li s 98 3.621932 6 Li s + 33 -3.000087 2 H s 73 -2.936488 5 Li s - Vector 44 Occ=0.000000D+00 E= 4.547590D-03 - MO Center= -2.2D-01, -2.5D+00, -2.1D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 5.398726D-03 + MO Center= -3.7D-01, -2.5D+00, -4.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.091427 7 Li s 73 24.828270 5 Li s - 15 -11.827124 1 Li px 17 11.656553 1 Li pz - 53 3.988845 4 H s 33 -3.959398 2 H s - 134 3.279330 7 Li pz 74 -3.239293 5 Li px - 75 -3.159876 5 Li py 133 2.916929 7 Li py + 131 -26.121319 7 Li s 73 25.482266 5 Li s + 15 -11.370672 1 Li px 17 11.421466 1 Li pz + 53 6.197979 4 H s 33 -6.006089 2 H s + 134 3.907378 7 Li pz 74 -3.789047 5 Li px + 69 -3.680146 5 Li s 127 3.477730 7 Li s - Vector 45 Occ=0.000000D+00 E= 7.027512D-03 - MO Center= -6.5D-01, -2.9D-01, -9.6D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 8.488268D-03 + MO Center= -9.8D-01, -2.6D+00, -1.5D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.431350 1 Li s 102 -9.646401 6 Li s - 131 -5.854117 7 Li s 17 3.544863 1 Li pz - 73 -2.542386 5 Li s 10 -2.218357 1 Li s - 15 1.872820 1 Li px 132 -1.659698 7 Li px - 72 1.621164 5 Li pz 103 1.531296 6 Li px + 131 -9.783090 7 Li s 73 9.698836 5 Li s + 15 -7.622442 1 Li px 17 6.401737 1 Li pz + 14 -2.730697 1 Li s 102 2.647772 6 Li s + 105 -2.182305 6 Li pz 134 1.998708 7 Li pz + 74 -1.957856 5 Li px 11 1.641500 1 Li px - Vector 46 Occ=0.000000D+00 E= 7.405282D-03 - MO Center= -9.9D-01, -2.1D+00, -1.1D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.775621D-03 + MO Center= -1.2D+00, -4.8D-01, -7.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.282113 7 Li s 73 9.620865 5 Li s - 53 3.360126 4 H s 33 -3.213226 2 H s - 15 -2.591287 1 Li px 17 2.273648 1 Li pz - 103 -1.869189 6 Li px 75 -1.654723 5 Li py - 102 1.645890 6 Li s 133 1.639803 7 Li py + 14 12.195781 1 Li s 102 -10.892284 6 Li s + 17 4.673229 1 Li pz 131 -3.142848 7 Li s + 10 -3.125582 1 Li s 73 2.370098 5 Li s + 103 2.212019 6 Li px 128 1.881155 7 Li px + 72 1.600730 5 Li pz 69 1.360293 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.581531D-02 - MO Center= -5.8D-01, -4.2D-01, -6.4D-01, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.451217D-02 + MO Center= -6.4D-01, -8.1D-02, -7.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.229866 5 Li s 131 -13.873151 7 Li s - 33 -3.892356 2 H s 15 -3.829516 1 Li px - 53 3.679149 4 H s 17 3.561598 1 Li pz - 76 2.538152 5 Li pz 132 -2.470962 7 Li px - 74 -2.218842 5 Li px 134 2.184198 7 Li pz + 131 -11.470605 7 Li s 73 11.412280 5 Li s + 15 -3.000210 1 Li px 17 3.000833 1 Li pz + 33 -2.490631 2 H s 53 2.498256 4 H s + 76 2.018491 5 Li pz 132 -2.023783 7 Li px + 134 1.969243 7 Li pz 74 -1.941544 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.736108D-02 - MO Center= 5.9D-01, -1.6D+00, 5.4D-01, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.874383D-02 + MO Center= 6.7D-01, -1.5D+00, 6.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.753960 6 Li s 73 -17.325325 5 Li s - 131 -16.724251 7 Li s 14 11.991850 1 Li s - 98 -8.102945 6 Li s 76 -4.136932 5 Li pz - 132 -4.053817 7 Li px 103 -3.424456 6 Li px - 105 -3.312461 6 Li pz 16 3.171845 1 Li py + 102 23.137595 6 Li s 73 -20.099702 5 Li s + 131 -19.923218 7 Li s 14 17.343272 1 Li s + 98 -7.296824 6 Li s 76 -4.834408 5 Li pz + 132 -4.764571 7 Li px 103 -3.072846 6 Li px + 105 -3.025202 6 Li pz 16 2.883676 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.354868D-02 - MO Center= -1.0D+00, -1.2D+00, -9.8D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.322385D-02 + MO Center= -8.0D-01, -1.0D+00, -8.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.324950 1 Li s 102 -25.880723 6 Li s - 15 5.451000 1 Li px 17 4.707094 1 Li pz - 103 4.366063 6 Li px 105 4.350202 6 Li pz - 10 -4.204830 1 Li s 98 3.859247 6 Li s - 16 2.736982 1 Li py 73 -1.962681 5 Li s + 14 41.509905 1 Li s 102 -32.497371 6 Li s + 15 6.430099 1 Li px 98 6.134041 6 Li s + 17 5.961835 1 Li pz 10 -5.822652 1 Li s + 103 5.545213 6 Li px 105 5.457945 6 Li pz + 73 -4.392796 5 Li s 131 -3.721181 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.784555D-02 - MO Center= -8.5D-01, -7.3D-01, -1.0D+00, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.795818D-02 + MO Center= -4.1D-01, -9.7D-01, -5.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.356685 7 Li s 73 26.124115 5 Li s - 17 10.748664 1 Li pz 15 -10.135099 1 Li px - 33 4.629820 2 H s 134 4.383381 7 Li pz - 74 -4.275018 5 Li px 53 -4.234431 4 H s - 76 2.921323 5 Li pz 132 -2.926028 7 Li px + 14 21.095043 1 Li s 73 -9.178912 5 Li s + 131 -7.938355 7 Li s 98 3.910045 6 Li s + 102 -3.811723 6 Li s 10 -2.012495 1 Li s + 74 2.014775 5 Li px 134 1.777298 7 Li pz + 100 1.695169 6 Li py 72 -1.583047 5 Li pz - Vector 51 Occ=0.000000D+00 E= 2.922543D-02 - MO Center= 1.7D-01, -9.7D-01, 8.8D-02, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 2.918065D-02 + MO Center= -9.1D-01, -9.7D-01, -7.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.488472 7 Li s 73 22.217052 5 Li s - 17 6.845553 1 Li pz 15 -6.362432 1 Li px - 132 -4.283034 7 Li px 69 -4.209004 5 Li s - 76 4.147341 5 Li pz 127 3.920415 7 Li s - 105 3.542959 6 Li pz 103 -3.286690 6 Li px + 131 -32.652604 7 Li s 73 31.629647 5 Li s + 17 14.547308 1 Li pz 15 -14.040319 1 Li px + 134 5.993252 7 Li pz 74 -5.725517 5 Li px + 33 4.626066 2 H s 53 -4.461899 4 H s + 13 -2.958135 1 Li pz 11 2.934756 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.112383D-02 - MO Center= -1.6D-01, -4.2D-01, -1.6D-01, r^2= 3.0D+01 + Vector 52 Occ=0.000000D+00 E= 3.046823D-02 + MO Center= -6.2D-02, -1.0D+00, -7.8D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.532664 1 Li s 131 -8.726446 7 Li s - 73 -7.541315 5 Li s 102 -6.523534 6 Li s - 98 6.116781 6 Li s 69 -2.957573 5 Li s - 127 -2.963930 7 Li s 16 2.742965 1 Li py - 10 -2.301575 1 Li s 99 -2.094431 6 Li px + 131 -27.806306 7 Li s 73 27.370582 5 Li s + 17 8.998382 1 Li pz 15 -8.740142 1 Li px + 76 4.590336 5 Li pz 132 -4.609741 7 Li px + 69 -4.412137 5 Li s 127 4.426295 7 Li s + 105 3.802403 6 Li pz 103 -3.696935 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.308941D-02 - MO Center= -2.4D-01, -2.1D+00, -4.3D-01, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 3.583731D-02 + MO Center= -1.6D-01, -2.2D+00, -2.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.365315 1 Li s 102 -18.196564 6 Li s - 73 -14.277918 5 Li s 131 -12.317035 7 Li s - 53 5.100613 4 H s 33 4.569269 2 H s - 15 3.902873 1 Li px 16 3.234658 1 Li py - 17 3.116563 1 Li pz 98 -3.080216 6 Li s + 14 29.954085 1 Li s 102 -10.592303 6 Li s + 73 -10.154416 5 Li s 131 -8.954480 7 Li s + 98 -4.320121 6 Li s 53 4.241242 4 H s + 33 3.870968 2 H s 15 2.537442 1 Li px + 74 2.223434 5 Li px 134 2.053072 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.852015D-02 - MO Center= -5.8D-01, -1.6D+00, -6.0D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.806154D-02 + MO Center= -5.9D-01, -1.5D+00, -6.6D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.903854 1 Li s 73 -13.079043 5 Li s - 131 -12.989324 7 Li s 10 -11.465333 1 Li s - 53 -5.274211 4 H s 33 -5.079257 2 H s - 127 5.028004 7 Li s 69 5.002407 5 Li s - 102 -4.995718 6 Li s 98 4.306821 6 Li s + 14 28.303408 1 Li s 131 -13.041227 7 Li s + 73 -12.870119 5 Li s 10 -9.971028 1 Li s + 53 -6.160236 4 H s 33 -5.714992 2 H s + 69 5.101629 5 Li s 127 5.024821 7 Li s + 98 4.482909 6 Li s 134 2.857602 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.846494D-02 - MO Center= -8.3D-01, -1.1D+00, -8.5D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.414815D-02 + MO Center= -8.5D-01, -9.9D-01, -8.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.524170 1 Li s 73 -7.880180 5 Li s - 131 -6.655828 7 Li s 98 -6.193247 6 Li s - 33 4.051480 2 H s 53 3.605120 4 H s - 102 3.612339 6 Li s 10 -3.022321 1 Li s - 16 2.928083 1 Li py 12 -2.251200 1 Li py + 14 12.991817 1 Li s 73 -8.490703 5 Li s + 131 -8.106335 7 Li s 98 -6.823167 6 Li s + 33 4.608336 2 H s 53 4.577569 4 H s + 102 4.161110 6 Li s 16 2.844326 1 Li py + 12 -2.114987 1 Li py 74 2.093594 5 Li px - Vector 56 Occ=0.000000D+00 E= 6.414229D-02 - MO Center= -1.3D-01, -5.3D-01, -2.8D-02, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.357161D-02 + MO Center= 3.0D-02, -8.5D-01, 1.4D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.376998 7 Li s 73 -8.308069 5 Li s - 53 -5.161075 4 H s 127 -5.040266 7 Li s - 69 4.731684 5 Li s 33 4.414833 2 H s - 15 2.601493 1 Li px 17 -2.576674 1 Li pz - 132 1.921494 7 Li px 134 -1.914056 7 Li pz + 53 -5.349310 4 H s 33 5.221002 2 H s + 131 5.199403 7 Li s 127 -4.665730 7 Li s + 69 4.363566 5 Li s 73 -4.300067 5 Li s + 128 -1.638207 7 Li px 72 1.556796 5 Li pz + 134 -1.494283 7 Li pz 101 -1.459604 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.694134D-02 - MO Center= -6.2D-01, -1.0D+00, -5.0D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.300891D-02 + MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.046567 1 Li s 33 -6.863911 2 H s - 53 -6.684758 4 H s 13 2.339653 1 Li pz - 11 2.095074 1 Li px 94 1.531781 6 Li s - 12 1.255975 1 Li py 102 1.222603 6 Li s - 69 1.063877 5 Li s 127 1.015862 7 Li s + 53 7.363769 4 H s 33 7.234182 2 H s + 10 -6.680061 1 Li s 14 2.606343 1 Li s + 13 -2.363983 1 Li pz 11 -2.294665 1 Li px + 131 -2.160996 7 Li s 102 2.028831 6 Li s + 73 -1.984097 5 Li s 94 -1.737992 6 Li s - Vector 58 Occ=0.000000D+00 E= 8.091805D-02 - MO Center= 4.6D-01, 3.0D+00, 4.8D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 8.455886D-02 + MO Center= 5.1D-01, 2.5D+00, 3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.937271 6 Li s 14 -8.730468 1 Li s - 150 -5.057227 8 H s 131 -4.963998 7 Li s - 43 4.804732 3 H s 73 -4.655461 5 Li s - 103 -3.151884 6 Li px 105 -3.124810 6 Li pz - 33 2.883956 2 H s 53 2.888060 4 H s + 102 17.776659 6 Li s 14 -8.080676 1 Li s + 131 -6.099052 7 Li s 150 -4.286769 8 H s + 43 4.013876 3 H s 73 -2.998493 5 Li s + 103 -2.990036 6 Li px 69 -2.965518 5 Li s + 105 -2.960337 6 Li pz 33 2.856396 2 H s - Vector 59 Occ=0.000000D+00 E= 8.215856D-02 - MO Center= -5.1D-01, -1.5D+00, -6.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.524551D-02 + MO Center= -5.2D-01, -1.1D+00, -4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.788008 5 Li s 131 -5.369250 7 Li s - 69 -4.816714 5 Li s 127 4.824634 7 Li s - 11 4.019492 1 Li px 13 -3.848665 1 Li pz - 17 3.154757 1 Li pz 15 -2.993066 1 Li px - 70 1.797073 5 Li px 130 -1.737952 7 Li pz + 73 7.767358 5 Li s 131 -5.739143 7 Li s + 127 5.401505 7 Li s 69 -4.710433 5 Li s + 102 -4.610463 6 Li s 11 4.311186 1 Li px + 13 -3.822000 1 Li pz 17 3.823562 1 Li pz + 15 -2.952442 1 Li px 14 2.468805 1 Li s - Vector 60 Occ=0.000000D+00 E= 8.927337D-02 - MO Center= -4.3D-02, -6.6D-01, -6.3D-04, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.063289D-02 + MO Center= 7.8D-02, 2.8D-02, 1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.258605 1 Li s 98 -6.177839 6 Li s - 73 -4.058970 5 Li s 131 -4.066837 7 Li s - 33 3.599827 2 H s 53 3.581125 4 H s - 10 3.431837 1 Li s 102 -3.250930 6 Li s - 127 -2.619698 7 Li s 69 -2.381726 5 Li s + 14 11.534776 1 Li s 102 -6.638658 6 Li s + 98 -6.021283 6 Li s 10 4.220223 1 Li s + 43 -2.637264 3 H s 33 2.617255 2 H s + 53 2.495531 4 H s 150 2.451308 8 H s + 73 -2.352433 5 Li s 127 -2.165187 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.110166D-01 - MO Center= -6.3D-01, -7.3D-01, -5.8D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.032725D-01 + MO Center= -4.7D-01, -9.1D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.417216 2 H s 53 -2.382853 4 H s - 11 1.086894 1 Li px 13 -1.053197 1 Li pz - 52 0.924513 4 H s 32 -0.884321 2 H s - 83 0.561538 5 Li dxx 146 -0.561219 7 Li dzz - 142 0.459870 7 Li dxy 143 -0.449493 7 Li dxz + 53 -2.794929 4 H s 33 2.656991 2 H s + 32 -0.794674 2 H s 52 0.782768 4 H s + 11 0.530744 1 Li px 13 -0.528522 1 Li pz + 87 -0.514519 5 Li dyz 142 0.506343 7 Li dxy + 84 -0.485925 5 Li dxy 145 0.479120 7 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.208433D-01 - MO Center= -2.8D-01, -1.1D+00, -1.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.248167D-01 + MO Center= 3.6D-02, -1.0D+00, -1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.068401 4 H s 10 2.874718 1 Li s - 33 -2.102013 2 H s 11 1.208443 1 Li px - 98 -1.193869 6 Li s 94 1.085725 6 Li s - 14 0.936633 1 Li s 99 0.836963 6 Li px - 13 0.758666 1 Li pz 97 -0.708260 6 Li pz + 53 3.540389 4 H s 131 -3.498115 7 Li s + 69 -3.087992 5 Li s 73 2.833463 5 Li s + 13 -2.722849 1 Li pz 127 2.730421 7 Li s + 10 -1.976341 1 Li s 17 1.758713 1 Li pz + 11 1.454797 1 Li px 15 -1.364733 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.260560D-01 - MO Center= -1.9D-01, -8.8D-01, -4.1D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.253247D-01 + MO Center= -1.0D+00, -1.2D+00, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.824426 2 H s 53 -3.099089 4 H s - 13 -2.031425 1 Li pz 11 1.696350 1 Li px - 73 1.584147 5 Li s 131 -1.519879 7 Li s - 69 -1.245213 5 Li s 17 1.142610 1 Li pz - 15 -1.059299 1 Li px 127 1.047576 7 Li s + 33 3.549783 2 H s 10 -3.095528 1 Li s + 11 -2.285178 1 Li px 73 -2.277864 5 Li s + 127 -2.062133 7 Li s 53 1.786329 4 H s + 131 1.541647 7 Li s 69 1.495926 5 Li s + 15 1.227624 1 Li px 94 -1.034726 6 Li s - Vector 64 Occ=0.000000D+00 E= 1.354543D-01 - MO Center= -4.7D-01, -9.7D-01, -5.2D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.329726D-01 + MO Center= -1.7D-01, -1.2D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.474553 1 Li s 98 -2.839562 6 Li s - 53 2.063889 4 H s 69 -1.891939 5 Li s - 127 -1.872882 7 Li s 33 1.836486 2 H s - 14 1.826158 1 Li s 102 -1.162111 6 Li s - 101 1.008805 6 Li pz 99 0.993087 6 Li px + 53 -5.207289 4 H s 33 5.121596 2 H s + 13 -1.292877 1 Li pz 11 1.191458 1 Li px + 95 0.862050 6 Li px 65 0.846843 5 Li s + 97 -0.841016 6 Li pz 123 -0.840338 7 Li s + 144 -0.809157 7 Li dyy 86 0.786563 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.394596D-01 - MO Center= -6.2D-01, -8.7D-01, -6.0D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.346185D-01 + MO Center= -3.8D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.645771 7 Li s 53 -3.563947 4 H s - 73 -3.530158 5 Li s 33 3.488731 2 H s - 17 -1.554551 1 Li pz 15 1.528184 1 Li px - 69 1.455296 5 Li s 127 -1.462449 7 Li s - 143 -0.739943 7 Li dxz 85 0.721784 5 Li dxz + 98 -2.270392 6 Li s 10 2.095951 1 Li s + 33 1.681876 2 H s 53 1.569617 4 H s + 14 1.486481 1 Li s 127 -1.295621 7 Li s + 69 -1.272017 5 Li s 102 -1.276979 6 Li s + 99 0.958790 6 Li px 101 0.923421 6 Li pz - Vector 66 Occ=0.000000D+00 E= 1.544268D-01 - MO Center= -5.7D-01, -7.8D-01, -5.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.493223D-01 + MO Center= -6.0D-01, -8.9D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.052444 1 Li s 98 -3.855355 6 Li s - 33 3.175088 2 H s 53 2.923095 4 H s - 127 -1.596385 7 Li s 69 -1.505226 5 Li s - 12 1.189101 1 Li py 84 1.130254 5 Li dxy - 145 1.129841 7 Li dyz 102 1.020470 6 Li s + 98 -3.464281 6 Li s 33 3.444480 2 H s + 53 3.388651 4 H s 10 2.425728 1 Li s + 127 -1.240750 7 Li s 69 -1.212723 5 Li s + 84 1.153337 5 Li dxy 145 1.153367 7 Li dyz + 94 -0.932990 6 Li s 6 -0.789984 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.708864D-01 - MO Center= 9.9D-02, -1.0D+00, 2.1D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.749541D-01 + MO Center= -3.2D-01, -8.7D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.232170 4 H s 33 1.160757 2 H s - 87 -1.029331 5 Li dyz 32 1.008170 2 H s - 142 1.007435 7 Li dxy 52 -0.957171 4 H s - 73 -0.932077 5 Li s 131 0.921296 7 Li s - 116 -0.914022 6 Li dyz 113 0.867247 6 Li dxy + 102 3.899603 6 Li s 14 -3.018692 1 Li s + 10 2.434204 1 Li s 98 -1.943148 6 Li s + 87 -0.904528 5 Li dyz 142 -0.867180 7 Li dxy + 11 0.839281 1 Li px 13 0.836854 1 Li pz + 103 -0.724485 6 Li px 105 -0.717457 6 Li pz - Vector 68 Occ=0.000000D+00 E= 1.842950D-01 - MO Center= -2.8D-01, -7.0D-01, -2.4D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.765445D-01 + MO Center= 4.6D-02, -1.2D+00, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.884188 6 Li s 14 -2.819902 1 Li s - 10 2.185131 1 Li s 98 -1.638962 6 Li s - 131 -1.047256 7 Li s 142 -1.000425 7 Li dxy - 73 -0.969716 5 Li s 87 -0.936869 5 Li dyz - 103 -0.856453 6 Li px 105 -0.828514 6 Li pz + 53 -1.373728 4 H s 33 1.265536 2 H s + 32 1.135329 2 H s 52 -1.121310 4 H s + 142 1.102465 7 Li dxy 131 1.074117 7 Li s + 87 -1.053784 5 Li dyz 73 -0.983027 5 Li s + 113 0.898911 6 Li dxy 116 -0.902231 6 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.071384D-01 - MO Center= 3.7D-02, -1.3D+00, 3.8D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.072011D-01 + MO Center= -1.1D-02, -1.3D+00, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.909927 1 Li s 10 3.271106 1 Li s - 69 -3.268174 5 Li s 127 -3.277882 7 Li s - 53 3.062992 4 H s 33 2.848373 2 H s - 131 -1.670035 7 Li s 73 -1.537582 5 Li s - 114 1.426348 6 Li dxz 72 -1.207910 5 Li pz + 69 3.132307 5 Li s 127 3.058413 7 Li s + 10 -2.809851 1 Li s 53 -2.226287 4 H s + 33 -1.985174 2 H s 72 1.230147 5 Li pz + 128 1.189193 7 Li px 114 -1.104014 6 Li dxz + 94 1.047295 6 Li s 130 -0.902647 7 Li pz - Vector 70 Occ=0.000000D+00 E= 2.187529D-01 - MO Center= -4.1D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.237298D-01 + MO Center= -1.0D-01, -1.2D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.051514 2 H s 73 -3.691100 5 Li s - 131 3.135112 7 Li s 53 -3.059707 4 H s - 15 1.933945 1 Li px 17 -1.844545 1 Li pz - 9 -1.415266 1 Li pz 7 1.230755 1 Li px - 32 1.080658 2 H s 84 -1.046211 5 Li dxy + 14 3.979587 1 Li s 131 -2.494468 7 Li s + 73 -2.376564 5 Li s 53 -2.145263 4 H s + 33 -2.021058 2 H s 69 1.648700 5 Li s + 127 1.593023 7 Li s 115 0.983973 6 Li dyy + 6 0.923169 1 Li s 98 -0.861054 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.210339D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.272495D-01 + MO Center= -5.7D-01, -1.4D+00, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.238439 6 Li s 14 4.907587 1 Li s - 131 -2.836615 7 Li s 73 -2.530737 5 Li s - 53 2.168065 4 H s 33 2.041160 2 H s - 69 1.553036 5 Li s 101 1.388309 6 Li pz - 127 1.345343 7 Li s 99 1.287836 6 Li px + 33 5.481088 2 H s 73 -4.490413 5 Li s + 131 3.026292 7 Li s 98 -2.813695 6 Li s + 15 2.267214 1 Li px 17 -2.155602 1 Li pz + 9 -1.503990 1 Li pz 32 1.424719 2 H s + 99 1.348032 6 Li px 14 1.165597 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.364941D-01 - MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.280389D-01 + MO Center= 1.2D-01, -1.5D+00, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.290356 4 H s 33 6.244287 2 H s - 98 -6.274066 6 Li s 14 4.853021 1 Li s - 6 -2.092729 1 Li s 73 -1.583237 5 Li s - 101 1.544923 6 Li pz 131 -1.516286 7 Li s - 99 1.453905 6 Li px 32 1.330446 2 H s + 98 -8.988362 6 Li s 53 8.846928 4 H s + 33 6.685445 2 H s 14 3.876343 1 Li s + 131 -3.661608 7 Li s 94 -2.212373 6 Li s + 101 2.102675 6 Li pz 6 -1.941629 1 Li s + 52 1.785181 4 H s 102 1.698397 6 Li s - Vector 73 Occ=0.000000D+00 E= 2.458218D-01 - MO Center= 1.2D-01, -1.0D+00, 3.7D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.446109D-01 + MO Center= 6.9D-02, -1.2D+00, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.403591 4 H s 131 -2.821674 7 Li s - 69 -2.795338 5 Li s 127 2.677275 7 Li s - 33 -2.491958 2 H s 73 2.233592 5 Li s - 52 1.770929 4 H s 32 -1.491438 2 H s - 72 -1.070934 5 Li pz 128 1.061421 7 Li px + 53 -4.120857 4 H s 33 3.758697 2 H s + 69 3.055627 5 Li s 127 -2.979624 7 Li s + 52 -2.164368 4 H s 131 2.095100 7 Li s + 32 1.960797 2 H s 73 -1.819335 5 Li s + 68 1.328052 5 Li pz 65 1.280777 5 Li s - Vector 74 Occ=0.000000D+00 E= 2.590756D-01 - MO Center= -9.2D-01, -1.4D+00, -8.9D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.583120D-01 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.473996 1 Li dzz 24 1.447758 1 Li dxx - 52 -1.285027 4 H s 32 1.018571 2 H s - 9 -0.610113 1 Li pz 127 0.571677 7 Li s - 146 -0.497928 7 Li dzz 7 0.483548 1 Li px - 83 0.475671 5 Li dxx 33 -0.427915 2 H s + 32 1.810342 2 H s 52 -1.667363 4 H s + 24 1.370428 1 Li dxx 29 -1.359504 1 Li dzz + 28 0.762722 1 Li dyz 53 -0.721475 4 H s + 25 -0.663727 1 Li dxy 33 0.604145 2 H s + 95 0.590645 6 Li px 97 -0.575060 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.725447D-01 - MO Center= -3.3D-01, -1.4D+00, -3.2D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.631711D-01 + MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.739325 1 Li s 102 -5.919463 6 Li s - 33 -3.295682 2 H s 53 -3.140031 4 H s - 94 1.813893 6 Li s 98 1.645390 6 Li s - 10 1.540682 1 Li s 113 1.303117 6 Li dxy - 95 -1.258833 6 Li px 116 1.231543 6 Li dyz + 14 6.162958 1 Li s 102 -4.030742 6 Li s + 32 1.701274 2 H s 52 1.683543 4 H s + 25 1.522016 1 Li dxy 28 1.466219 1 Li dyz + 116 1.203787 6 Li dyz 113 1.188096 6 Li dxy + 73 -1.076936 5 Li s 131 -0.938382 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.745367D-01 - MO Center= 1.1D-02, -7.2D-01, 1.4D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.722814D-01 + MO Center= 2.9D-01, -1.3D+00, 4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.301422 1 Li s 94 -4.566959 6 Li s - 32 4.252028 2 H s 73 -4.111589 5 Li s - 52 3.828799 4 H s 95 3.245403 6 Li px - 33 3.225988 2 H s 97 3.193708 6 Li pz - 131 -3.191415 7 Li s 53 3.033450 4 H s + 102 6.907878 6 Li s 94 -5.566649 6 Li s + 14 -4.390188 1 Li s 33 3.868064 2 H s + 53 3.851839 4 H s 95 3.856740 6 Li px + 97 3.854211 6 Li pz 32 3.779425 2 H s + 52 3.764556 4 H s 123 -2.751526 7 Li s - Vector 77 Occ=0.000000D+00 E= 2.939701D-01 - MO Center= -1.4D-01, -1.1D+00, -4.6D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.921351D-01 + MO Center= -3.3D-01, -1.2D+00, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.976625 1 Li s 102 -10.936537 6 Li s - 10 -6.130164 1 Li s 73 -4.664894 5 Li s - 6 -3.979629 1 Li s 7 -3.958610 1 Li px - 9 -3.690755 1 Li pz 97 -3.650853 6 Li pz - 94 3.486249 6 Li s 98 3.015513 6 Li s + 14 17.864019 1 Li s 102 -11.586622 6 Li s + 10 -5.971628 1 Li s 6 -4.492639 1 Li s + 7 -4.225781 1 Li px 9 -4.045945 1 Li pz + 73 -3.799118 5 Li s 97 -3.527853 6 Li pz + 94 3.141361 6 Li s 33 2.926671 2 H s - Vector 78 Occ=0.000000D+00 E= 2.992536D-01 - MO Center= -3.7D-01, -1.1D+00, -3.8D-01, r^2= 1.9D+01 + Vector 78 Occ=0.000000D+00 E= 2.967550D-01 + MO Center= -2.9D-01, -1.3D+00, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.971061 7 Li s 73 -7.967241 5 Li s - 53 -5.673715 4 H s 52 -5.465905 4 H s - 32 4.521850 2 H s 33 4.334322 2 H s - 14 -3.811783 1 Li s 68 3.141335 5 Li pz - 95 3.123192 6 Li px 17 -3.059090 1 Li pz + 131 7.811454 7 Li s 73 -6.544622 5 Li s + 53 -5.937606 4 H s 52 -5.497661 4 H s + 33 5.035659 2 H s 32 4.918837 2 H s + 95 3.379101 6 Li px 68 2.991779 5 Li pz + 65 2.885093 5 Li s 97 -2.851701 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.267211D-01 - MO Center= -4.0D-01, -5.0D-01, -6.2D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.293915D-01 + MO Center= -5.4D-01, -5.3D-01, -7.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.782266 6 Li s 73 -4.168494 5 Li s - 131 -3.309822 7 Li s 10 -3.053130 1 Li s - 65 2.956203 5 Li s 123 2.663387 7 Li s - 26 2.589317 1 Li dxz 94 -2.060554 6 Li s - 69 1.942250 5 Li s 95 1.809190 6 Li px + 73 6.259415 5 Li s 102 -5.872455 6 Li s + 14 -5.290565 1 Li s 131 4.978123 7 Li s + 10 3.031046 1 Li s 65 -2.804722 5 Li s + 123 -2.459914 7 Li s 26 -2.209520 1 Li dxz + 33 -1.868928 2 H s 53 -1.757180 4 H s - Vector 80 Occ=0.000000D+00 E= 3.449407D-01 - MO Center= -7.0D-01, -1.1D+00, -7.8D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.296716D-01 + MO Center= -8.0D-01, -1.0D+00, -7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.652272 5 Li s 131 -5.247093 7 Li s - 15 -2.167155 1 Li px 17 2.170955 1 Li pz - 69 -1.990793 5 Li s 7 1.964390 1 Li px - 9 -1.829060 1 Li pz 25 1.807283 1 Li dxy - 127 1.813602 7 Li s 28 -1.793631 1 Li dyz + 131 5.548328 7 Li s 73 -4.436972 5 Li s + 17 -2.219594 1 Li pz 15 2.199756 1 Li px + 127 -2.001007 7 Li s 69 1.796817 5 Li s + 7 -1.632204 1 Li px 9 1.460054 1 Li pz + 28 1.394748 1 Li dyz 123 -1.380280 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.483239D-01 - MO Center= -1.1D-01, 1.0D+00, -1.6D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.415859D-01 + MO Center= 9.7D-02, 1.8D+00, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.811111 1 Li s 131 -4.339253 7 Li s - 102 -3.504996 6 Li s 73 -3.371554 5 Li s - 6 -2.826116 1 Li s 10 -2.672498 1 Li s - 98 1.763431 6 Li s 127 1.652090 7 Li s - 69 1.512012 5 Li s 53 -1.496381 4 H s + 14 8.342869 1 Li s 131 -3.449465 7 Li s + 73 -3.199317 5 Li s 102 -2.319043 6 Li s + 6 -1.806267 1 Li s 53 -1.646799 4 H s + 98 1.504034 6 Li s 33 -1.462743 2 H s + 52 -1.350375 4 H s 69 1.328587 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.531665D-01 - MO Center= -8.9D-02, 2.4D-01, -2.9D-02, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.569807D-01 + MO Center= -1.0D-01, -5.7D-01, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.617469 1 Li s 14 -2.493963 1 Li s - 73 1.587026 5 Li s 6 1.445379 1 Li s - 131 1.199116 7 Li s 26 -1.115451 1 Li dxz - 33 1.064974 2 H s 102 -0.995825 6 Li s - 27 -0.919882 1 Li dyy 149 -0.867712 8 H s + 131 -12.505339 7 Li s 73 12.078346 5 Li s + 17 4.494040 1 Li pz 15 -4.370703 1 Li px + 53 -4.022749 4 H s 33 3.573048 2 H s + 52 -2.473487 4 H s 32 2.389472 2 H s + 123 2.206971 7 Li s 65 -2.147798 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.547863D-01 - MO Center= -3.3D-01, -3.9D-01, -4.1D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.579669D-01 + MO Center= -2.8D-01, -7.2D-01, -8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.560002 5 Li s 131 -9.476352 7 Li s - 33 3.280681 2 H s 53 -3.295781 4 H s - 17 3.044971 1 Li pz 15 -2.979009 1 Li px - 32 2.299910 2 H s 52 -2.243880 4 H s - 65 -1.849850 5 Li s 123 1.705372 7 Li s + 14 5.884538 1 Li s 73 -4.153073 5 Li s + 10 -3.622252 1 Li s 6 -2.294605 1 Li s + 131 -2.200075 7 Li s 33 -1.993245 2 H s + 69 1.547155 5 Li s 53 -1.401122 4 H s + 127 1.402183 7 Li s 26 1.351771 1 Li dxz - Vector 84 Occ=0.000000D+00 E= 3.627891D-01 - MO Center= -8.0D-01, -5.3D-01, -6.5D-01, r^2= 1.6D+01 + Vector 84 Occ=0.000000D+00 E= 3.652733D-01 + MO Center= -5.8D-01, -9.0D-01, -7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -0.939651 7 Li pz 125 0.924996 7 Li py - 66 0.913619 5 Li px 67 -0.906211 5 Li py - 7 0.822031 1 Li px 121 -0.794166 7 Li py - 9 -0.775502 1 Li pz 63 0.757778 5 Li py - 129 -0.732673 7 Li py 71 0.705330 5 Li py + 67 1.196993 5 Li py 125 -1.108977 7 Li py + 63 -0.852822 5 Li py 71 -0.835298 5 Li py + 121 0.822165 7 Li py 129 0.824821 7 Li py + 127 -0.768481 7 Li s 52 0.608096 4 H s + 28 0.582223 1 Li dyz 126 0.579907 7 Li pz - Vector 85 Occ=0.000000D+00 E= 3.706352D-01 - MO Center= -3.4D-01, -1.6D-01, -4.3D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.686726D-01 + MO Center= -4.5D-01, -3.8D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.857122 1 Li s 102 -4.302794 6 Li s - 131 -3.391508 7 Li s 73 -3.125654 5 Li s - 53 -2.286158 4 H s 33 -2.111320 2 H s - 6 -1.240435 1 Li s 16 1.075148 1 Li py - 127 1.002397 7 Li s 117 0.985322 6 Li dzz + 14 8.848277 1 Li s 102 -3.513657 6 Li s + 131 -2.842619 7 Li s 53 -2.559344 4 H s + 73 -2.518122 5 Li s 33 -2.411264 2 H s + 117 1.243238 6 Li dzz 112 1.201000 6 Li dxx + 94 -1.183047 6 Li s 127 1.057523 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.768861D-01 - MO Center= -3.2D-01, -9.4D-01, -5.2D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.753742D-01 + MO Center= -5.2D-01, -8.7D-01, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.580470 1 Li s 33 2.472509 2 H s - 53 2.331657 4 H s 102 -2.250736 6 Li s - 98 -2.212604 6 Li s 10 1.944964 1 Li s - 6 1.356552 1 Li s 131 -1.244204 7 Li s - 52 1.225839 4 H s 32 1.138477 2 H s + 14 4.614768 1 Li s 98 -2.515485 6 Li s + 53 2.488453 4 H s 33 2.430743 2 H s + 10 1.867904 1 Li s 131 -1.694722 7 Li s + 94 -1.541802 6 Li s 73 -1.525849 5 Li s + 6 1.333558 1 Li s 102 -1.258737 6 Li s - Vector 87 Occ=0.000000D+00 E= 3.827491D-01 - MO Center= 1.5D-01, -1.0D+00, 3.4D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.888788D-01 + MO Center= -4.9D-03, -1.1D+00, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.835970 4 H s 33 1.686960 2 H s - 14 -0.747504 1 Li s 131 0.650567 7 Li s - 101 -0.626912 6 Li pz 31 0.608978 2 H s - 51 -0.561866 4 H s 99 0.564661 6 Li px - 93 -0.541709 6 Li pz 142 0.526987 7 Li dxy + 53 2.559384 4 H s 33 -2.318995 2 H s + 117 -0.791505 6 Li dzz 126 -0.794303 7 Li pz + 11 -0.785789 1 Li px 51 0.647699 4 H s + 13 0.636098 1 Li pz 31 -0.636935 2 H s + 66 0.635130 5 Li px 7 0.630098 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.875946D-01 - MO Center= -2.0D-01, -1.0D+00, -1.7D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.893835D-01 + MO Center= -6.0D-02, -1.0D+00, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.288934 1 Li s 73 -4.436643 5 Li s - 131 -4.413225 7 Li s 102 3.088828 6 Li s - 94 -3.053880 6 Li s 98 -2.652425 6 Li s - 117 2.196524 6 Li dzz 112 2.157296 6 Li dxx - 115 2.093529 6 Li dyy 7 -1.640082 1 Li px + 102 4.388187 6 Li s 73 -3.498490 5 Li s + 131 -3.482482 7 Li s 14 2.997437 1 Li s + 94 -2.900061 6 Li s 98 -2.412781 6 Li s + 115 1.987832 6 Li dyy 112 1.952424 6 Li dxx + 117 1.873044 6 Li dzz 7 -1.342641 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.943619D-01 - MO Center= 5.2D-01, -9.8D-01, 4.4D-01, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 3.938631D-01 + MO Center= 5.1D-01, -9.9D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.506723 1 Li s 102 -3.837372 6 Li s - 96 1.484258 6 Li py 92 -1.061086 6 Li py - 100 -1.034803 6 Li py 65 -0.913105 5 Li s - 123 -0.882211 7 Li s 17 0.850957 1 Li pz - 15 0.846445 1 Li px 8 -0.791311 1 Li py + 14 2.619065 1 Li s 102 -2.024605 6 Li s + 96 1.407061 6 Li py 92 -1.040920 6 Li py + 100 -1.026872 6 Li py 123 -1.021972 7 Li s + 65 -0.985186 5 Li s 8 -0.855496 1 Li py + 83 0.669654 5 Li dxx 146 0.657587 7 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.034415D-01 - MO Center= -7.0D-01, -9.4D-01, -6.3D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.084511D-01 + MO Center= -4.4D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.309494 1 Li pz 7 -2.019172 1 Li px - 126 1.923639 7 Li pz 66 -1.863165 5 Li px - 33 1.835079 2 H s 53 -1.802027 4 H s - 146 -1.758842 7 Li dzz 83 1.746075 5 Li dxx - 95 1.715829 6 Li px 97 -1.565972 6 Li pz + 52 -2.177126 4 H s 32 2.143353 2 H s + 97 -2.084419 6 Li pz 95 2.002936 6 Li px + 126 1.662895 7 Li pz 66 -1.629903 5 Li px + 53 -1.391253 4 H s 83 1.284418 5 Li dxx + 146 -1.286687 7 Li dzz 9 1.219452 1 Li pz - Vector 91 Occ=0.000000D+00 E= 4.181476D-01 - MO Center= -6.9D-01, -1.7D+00, -7.0D-01, r^2= 7.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.140150D-01 + MO Center= -8.4D-01, -1.4D+00, -8.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.214470 1 Li s 131 -2.613143 7 Li s - 73 -2.534414 5 Li s 6 -1.693567 1 Li s - 26 -1.684354 1 Li dxz 8 -1.208205 1 Li py - 10 -1.010159 1 Li s 4 0.974987 1 Li py - 29 0.978120 1 Li dzz 24 0.963393 1 Li dxx + 14 2.621281 1 Li s 8 -1.560625 1 Li py + 73 -1.225593 5 Li s 131 -1.223050 7 Li s + 12 1.189495 1 Li py 4 1.163273 1 Li py + 24 0.618646 1 Li dxx 29 0.610387 1 Li dzz + 52 -0.607535 4 H s 94 0.550538 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.259698D-01 - MO Center= -1.9D-01, -1.6D+00, -2.2D-01, r^2= 9.2D+00 + Vector 92 Occ=0.000000D+00 E= 4.298161D-01 + MO Center= -3.6D-03, -1.5D+00, -2.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.810266 1 Li dxz 7 3.034883 1 Li px - 97 2.995544 6 Li pz 95 2.929430 6 Li px - 9 2.818051 1 Li pz 114 -2.679379 6 Li dxz - 6 2.089041 1 Li s 117 -2.025185 6 Li dzz - 112 -2.003281 6 Li dxx 94 -1.161375 6 Li s + 26 3.391498 1 Li dxz 97 3.125330 6 Li pz + 95 3.082654 6 Li px 114 -2.647146 6 Li dxz + 9 2.545062 1 Li pz 7 2.495396 1 Li px + 6 2.255545 1 Li s 112 -2.148223 6 Li dxx + 117 -2.146203 6 Li dzz 53 2.022983 4 H s - Vector 93 Occ=0.000000D+00 E= 4.476179D-01 - MO Center= -4.4D-01, -1.3D+00, -2.7D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.508616D-01 + MO Center= -6.3D-01, -1.4D+00, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.257480 4 H s 32 4.482913 2 H s - 14 -3.190190 1 Li s 124 -2.763593 7 Li px - 53 2.724272 4 H s 102 2.585088 6 Li s - 33 2.533142 2 H s 68 -2.454557 5 Li pz - 26 -2.428312 1 Li dxz 141 -2.278431 7 Li dxx + 53 4.406004 4 H s 52 4.287871 4 H s + 32 4.129822 2 H s 33 4.083147 2 H s + 26 -3.849566 1 Li dxz 98 -3.002954 6 Li s + 124 -2.950531 7 Li px 68 -2.814654 5 Li pz + 141 -2.383391 7 Li dxx 146 -2.328990 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.545150D-01 - MO Center= -2.6D-01, -1.3D+00, -2.7D-01, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.641524D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.667529 2 H s 52 -4.654483 4 H s - 9 -4.566272 1 Li pz 7 4.324266 1 Li px - 95 2.349691 6 Li px 13 2.247614 1 Li pz - 11 -2.143272 1 Li px 97 -2.132277 6 Li pz - 69 2.091018 5 Li s 127 -1.951968 7 Li s + 131 -1.592085 7 Li s 73 1.561480 5 Li s + 127 -0.595135 7 Li s 69 0.557035 5 Li s + 17 0.544130 1 Li pz 15 -0.532533 1 Li px + 154 -0.407550 8 H px 156 0.407448 8 H pz + 47 -0.400906 3 H px 49 0.400626 3 H pz - Vector 95 Occ=0.000000D+00 E= 4.648432D-01 - MO Center= 5.2D-01, 3.5D+00, 5.4D-01, r^2= 4.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.681091D-01 + MO Center= -7.5D-01, -1.5D+00, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.937605 7 Li s 69 -0.866489 5 Li s - 7 0.833658 1 Li px 9 -0.836121 1 Li pz - 32 0.750143 2 H s 52 -0.709179 4 H s - 95 0.485686 6 Li px 97 -0.459110 6 Li pz - 156 -0.408039 8 H pz 128 0.404819 7 Li px + 32 5.942899 2 H s 52 -4.844620 4 H s + 9 -4.657459 1 Li pz 7 4.007457 1 Li px + 131 2.740164 7 Li s 13 2.565457 1 Li pz + 73 -2.540992 5 Li s 11 -2.337382 1 Li px + 69 2.220142 5 Li s 127 -2.141562 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.672296D-01 - MO Center= -4.2D-01, -3.9D-01, -4.1D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.706349D-01 + MO Center= -2.5D-01, -4.3D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.917164 1 Li dzz 24 3.863937 1 Li dxx - 10 -2.591390 1 Li s 9 2.468550 1 Li pz - 6 -2.437335 1 Li s 7 2.374788 1 Li px - 98 2.263058 6 Li s 27 2.210403 1 Li dyy - 32 -2.086078 2 H s 52 -2.040174 4 H s + 52 -4.016893 4 H s 24 3.989420 1 Li dxx + 29 3.668639 1 Li dzz 7 3.228469 1 Li px + 32 -2.682832 2 H s 6 -2.363537 1 Li s + 98 2.360767 6 Li s 9 2.068352 1 Li pz + 14 1.987417 1 Li s 27 1.901476 1 Li dyy - Vector 97 Occ=0.000000D+00 E= 4.869715D-01 - MO Center= -4.8D-04, -1.2D+00, -1.3D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.984220D-01 + MO Center= 4.7D-03, -1.1D+00, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.266731 4 H s 32 -2.900257 2 H s - 68 -2.131122 5 Li pz 88 -2.040981 5 Li dzz - 124 1.917841 7 Li px 141 1.874208 7 Li dxx - 65 1.711243 5 Li s 73 1.678123 5 Li s - 123 -1.634001 7 Li s 131 -1.589519 7 Li s + 65 2.542948 5 Li s 123 -2.396336 7 Li s + 88 -2.373289 5 Li dzz 68 -2.289901 5 Li pz + 141 2.144846 7 Li dxx 73 2.070078 5 Li s + 131 -2.041296 7 Li s 124 2.014881 7 Li px + 9 -1.827378 1 Li pz 83 -1.835650 5 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.088400D-01 - MO Center= 3.8D-01, 2.0D+00, 3.9D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.023785D-01 + MO Center= 3.1D-01, 2.6D+00, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.785350 6 Li s 102 -3.237982 6 Li s - 33 -2.478570 2 H s 53 -2.482796 4 H s - 29 -2.002767 1 Li dzz 24 -1.978412 1 Li dxx - 32 1.943541 2 H s 52 1.881890 4 H s - 94 1.527486 6 Li s 73 1.452478 5 Li s + 98 2.628914 6 Li s 102 -2.242622 6 Li s + 24 -2.152043 1 Li dxx 29 -2.151540 1 Li dzz + 33 -2.058177 2 H s 53 -2.052665 4 H s + 9 -1.543812 1 Li pz 7 -1.534431 1 Li px + 6 1.354953 1 Li s 73 1.311830 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.133437D-01 + MO Center= 1.2D-01, -1.0D+00, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.429393 6 Li px 112 -3.283440 6 Li dxx + 97 3.260659 6 Li pz 117 -3.178167 6 Li dzz + 32 2.578988 2 H s 26 2.562490 1 Li dxz + 52 2.571477 4 H s 123 -2.284068 7 Li s + 65 -2.133212 5 Li s 14 1.746055 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.346620D-01 + MO Center= 5.8D-01, 3.9D+00, 6.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.419784 6 Li s 14 -6.809385 1 Li s + 149 3.810664 8 H s 42 -3.777483 3 H s + 150 -3.355957 8 H s 43 3.250774 3 H s + 103 -1.397871 6 Li px 105 -1.386779 6 Li pz + 73 -1.319887 5 Li s 131 -1.259868 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.575830D-01 + MO Center= -3.4D-01, -1.5D+00, -1.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.403147 2 H s 52 -4.241621 4 H s + 33 -2.348485 2 H s 9 2.048626 1 Li pz + 7 -1.793662 1 Li px 127 1.802047 7 Li s + 123 -1.729751 7 Li s 65 1.694927 5 Li s + 53 1.607288 4 H s 97 -1.445136 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.707121D-01 + MO Center= 1.2D-01, -1.6D+00, -1.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.143955 4 H s 94 -3.810737 6 Li s + 98 3.544988 6 Li s 53 -3.461875 4 H s + 32 3.305142 2 H s 33 -3.256945 2 H s + 6 -3.183418 1 Li s 102 -3.153746 6 Li s + 24 2.364601 1 Li dxx 29 2.337390 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.030530D-01 + MO Center= 2.0D-01, -1.3D+00, -2.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.829407 4 H s 32 -2.527757 2 H s + 131 2.096771 7 Li s 73 -1.984269 5 Li s + 65 -1.399582 5 Li s 123 1.261549 7 Li s + 127 -1.244204 7 Li s 69 1.166567 5 Li s + 17 -0.941289 1 Li pz 15 0.907313 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.255504D-01 + MO Center= -1.9D-02, -1.3D+00, 1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.011896 6 Li s 32 -2.721682 2 H s + 52 -2.302169 4 H s 14 1.982087 1 Li s + 98 -1.363276 6 Li s 123 1.351489 7 Li s + 65 1.219989 5 Li s 95 -1.147211 6 Li px + 124 1.076570 7 Li px 68 1.034689 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.706160D-01 + MO Center= -3.5D-01, -1.5D+00, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.612007 4 H s 32 3.442160 2 H s + 9 -2.207673 1 Li pz 7 2.086321 1 Li px + 29 -1.544659 1 Li dzz 24 1.430422 1 Li dxx + 97 -1.236268 6 Li pz 95 1.077159 6 Li px + 39 -0.887145 2 H pz 57 0.843627 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.065133D-01 + MO Center= 2.0D-01, -1.3D+00, 7.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.177513 7 Li s 65 -1.024529 5 Li s + 112 -0.837162 6 Li dxx 69 -0.825675 5 Li s + 117 0.811831 6 Li dzz 127 0.783107 7 Li s + 59 -0.774843 4 H pz 37 0.728979 2 H px + 97 -0.719918 6 Li pz 95 0.546758 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.156141D-01 + MO Center= -1.9D-01, -9.4D-01, -3.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.275138 6 Li s 32 -2.160089 2 H s + 52 -2.088980 4 H s 6 2.035774 1 Li s + 98 -1.943749 6 Li s 33 1.845711 2 H s + 53 1.763301 4 H s 7 1.092058 1 Li px + 9 1.022379 1 Li pz 14 -0.992791 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.258530D-01 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.734829 3 H s 148 0.710144 8 H s + 154 0.642657 8 H px 156 0.641153 8 H pz + 47 -0.637882 3 H px 49 -0.636810 3 H pz + 42 -0.614293 3 H s 149 -0.567261 8 H s + 32 -0.525915 2 H s 14 -0.522688 1 Li s + + Vector 109 Occ=0.000000D+00 E= 8.468926D-01 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853005 3 H px 49 -0.851955 3 H pz + 154 -0.849062 8 H px 156 0.847781 8 H pz + 69 -0.209951 5 Li s 127 0.202054 7 Li s + 131 -0.122185 7 Li s 73 0.100856 5 Li s + 99 0.064761 6 Li px 72 -0.063237 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.517516D-01 + MO Center= 6.0D-01, 3.9D+00, 6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.404119 6 Li s 155 1.188589 8 H py + 48 -1.180021 3 H py 10 -0.854336 1 Li s + 14 0.709515 1 Li s 102 -0.543389 6 Li s + 32 0.526160 2 H s 52 0.509291 4 H s + 53 -0.497963 4 H s 33 -0.488033 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.746691D-01 + MO Center= -6.5D-02, -1.2D+00, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.706126 6 Li s 123 -1.611341 7 Li s + 53 1.598581 4 H s 33 1.505907 2 H s + 65 -1.472352 5 Li s 115 -1.061237 6 Li dyy + 69 -1.019168 5 Li s 127 -0.967236 7 Li s + 6 0.927245 1 Li s 52 -0.682162 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.073425D+00 + MO Center= -4.2D-02, -7.3D-01, -1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.034691 5 Li dxy 139 -0.783319 7 Li dyz + 52 -0.714094 4 H s 81 0.686476 5 Li dyz + 32 0.603065 2 H s 136 -0.535145 7 Li dxy + 53 -0.490371 4 H s 77 -0.492580 5 Li dxx + 84 -0.468896 5 Li dxy 80 0.402746 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.078063D+00 + MO Center= 9.0D-01, -7.3D-01, -2.3D+00, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.074390 5 Li dxz 78 0.968572 5 Li dxy + 80 -0.588236 5 Li dyy 131 0.584702 7 Li s + 137 -0.567598 7 Li dxz 85 -0.554311 5 Li dxz + 13 -0.534262 1 Li pz 69 -0.514132 5 Li s + 6 0.493202 1 Li s 53 -0.493093 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.080200D+00 + MO Center= -2.2D+00, -7.6D-01, 8.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.931410 7 Li dxz 6 0.876309 1 Li s + 138 -0.756330 7 Li dyy 140 0.620995 7 Li dzz + 139 0.475873 7 Li dyz 73 0.459058 5 Li s + 29 -0.450224 1 Li dzz 127 -0.431643 7 Li s + 144 0.410909 7 Li dyy 143 -0.407148 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.082585D+00 + MO Center= -1.3D+00, -7.6D-01, -1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.999626 1 Li s 139 -1.430306 7 Li dyz + 78 -1.057316 5 Li dxy 33 0.898135 2 H s + 98 -0.760181 6 Li s 53 0.726259 4 H s + 6 -0.721645 1 Li s 145 0.723874 7 Li dyz + 73 -0.677522 5 Li s 102 -0.624838 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.114864D+00 + MO Center= -2.6D-01, -8.2D-01, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.076257 1 Li s 14 -2.318605 1 Li s + 98 -1.799671 6 Li s 10 1.650654 1 Li s + 123 -1.348611 7 Li s 53 1.206119 4 H s + 65 -1.137845 5 Li s 27 -1.049305 1 Li dyy + 52 0.972633 4 H s 131 0.845398 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.116746D+00 + MO Center= -7.2D-01, -8.0D-01, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.355841 2 H s 32 1.278408 2 H s + 53 -1.012895 4 H s 6 0.954216 1 Li s + 52 -0.947957 4 H s 95 0.920465 6 Li px + 136 -0.739749 7 Li dxy 65 -0.728938 5 Li s + 14 -0.680136 1 Li s 7 0.676590 1 Li px + + Vector 118 Occ=0.000000D+00 E= 1.122896D+00 + MO Center= -2.1D-01, -1.1D+00, -1.2D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.486326 1 Li s 65 -2.357713 5 Li s + 94 -2.029118 6 Li s 14 -1.941450 1 Li s + 123 -1.860305 7 Li s 10 1.363172 1 Li s + 102 1.241595 6 Li s 115 0.991364 6 Li dyy + 98 -0.946551 6 Li s 27 -0.880700 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.129653D+00 + MO Center= -3.3D-03, -1.0D+00, -1.9D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.077907 7 Li s 65 -2.686299 5 Li s + 53 2.351823 4 H s 33 -1.837493 2 H s + 52 1.744400 4 H s 131 -1.562521 7 Li s + 32 -1.485154 2 H s 127 1.346465 7 Li s + 69 -1.207126 5 Li s 73 1.151431 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.133773D+00 + MO Center= -2.6D-01, -1.1D+00, 1.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.868367 2 H s 53 2.493719 4 H s + 94 -2.451449 6 Li s 98 -2.154370 6 Li s + 14 1.673618 1 Li s 73 -1.601601 5 Li s + 102 1.563829 6 Li s 123 -1.532285 7 Li s + 10 -1.494823 1 Li s 32 1.341564 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.151693D+00 + MO Center= -7.1D-01, -8.3D-01, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.417400 5 Li s 131 -1.406420 7 Li s + 9 -1.080031 1 Li pz 7 1.058577 1 Li px + 85 0.917249 5 Li dxz 69 -0.886977 5 Li s + 143 -0.885941 7 Li dxz 127 0.856194 7 Li s + 79 -0.787906 5 Li dxz 137 0.756539 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.153263D+00 + MO Center= 3.9D-01, -1.4D+00, 3.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.552897 1 Li s 110 -1.201601 6 Li dyz + 107 -1.129897 6 Li dxy 116 0.857278 6 Li dyz + 113 0.822950 6 Li dxy 6 -0.810601 1 Li s + 102 -0.813023 6 Li s 98 -0.773061 6 Li s + 19 -0.642146 1 Li dxy 22 -0.607720 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.158675D+00 + MO Center= -4.1D-03, -1.5D+00, -4.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.419973 6 Li s 6 1.528744 1 Li s + 108 1.287546 6 Li dxz 112 -1.104700 6 Li dxx + 117 -1.072875 6 Li dzz 10 -0.922845 1 Li s + 115 -0.887454 6 Li dyy 114 -0.833649 6 Li dxz + 14 -0.739665 1 Li s 21 -0.691533 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.165701D+00 + MO Center= -4.1D-01, -1.5D+00, -4.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.708580 6 Li s 6 1.283225 1 Li s + 19 1.129237 1 Li dxy 22 1.091841 1 Li dyz + 53 -1.077677 4 H s 52 -1.016279 4 H s + 32 -0.854632 2 H s 33 -0.841712 2 H s + 14 -0.794096 1 Li s 65 0.787927 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.171700D+00 + MO Center= 9.3D-01, -1.5D+00, 9.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.598489 2 H s 53 -1.537306 4 H s + 107 1.433850 6 Li dxy 32 1.374020 2 H s + 110 -1.319817 6 Li dyz 52 -1.264144 4 H s + 113 -0.817900 6 Li dxy 127 -0.817350 7 Li s + 116 0.740820 6 Li dyz 124 -0.712736 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.201883D+00 + MO Center= -1.7D-01, -1.4D+00, -1.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.008075 6 Li s 6 -4.921982 1 Li s + 14 2.599233 1 Li s 102 -1.868833 6 Li s + 27 1.794821 1 Li dyy 115 -1.784265 6 Li dyy + 10 -1.765550 1 Li s 98 1.477200 6 Li s + 114 1.311707 6 Li dxz 117 -1.272385 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.220682D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.874773 7 Li s 65 1.723706 5 Li s + 131 1.435221 7 Li s 73 -1.399416 5 Li s + 22 -1.374481 1 Li dyz 19 1.329822 1 Li dxy + 28 1.173537 1 Li dyz 25 -1.144628 1 Li dxy + 7 -0.931642 1 Li px 9 0.921417 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.262955D+00 + MO Center= -8.2D-01, -1.5D+00, -8.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.147425 7 Li s 73 1.121654 5 Li s + 32 -1.003604 2 H s 52 0.978133 4 H s + 23 0.899009 1 Li dzz 18 -0.888926 1 Li dxx + 65 -0.707562 5 Li s 123 0.706080 7 Li s + 53 -0.698448 4 H s 33 0.694919 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.283824D+00 + MO Center= -7.5D-01, -1.4D+00, -7.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.505188 7 Li s 65 4.393626 5 Li s + 94 -4.012882 6 Li s 14 3.186106 1 Li s + 26 1.606061 1 Li dxz 73 -1.522421 5 Li s + 131 -1.523961 7 Li s 115 1.422641 6 Li dyy + 20 -1.400889 1 Li dxz 112 1.311846 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338622D+00 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.703638 3 H s 148 -6.700139 8 H s + 47 2.893124 3 H px 49 2.896789 3 H pz + 154 2.894845 8 H px 156 2.898465 8 H pz + 102 -1.947491 6 Li s 14 1.513990 1 Li s + 149 -1.042735 8 H s 42 1.034680 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.374697D+00 + MO Center= -1.8D-01, -1.3D+00, -1.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.548986 5 Li s 123 4.338206 7 Li s + 83 -1.748646 5 Li dxx 146 -1.687492 7 Li dzz + 86 -1.677053 5 Li dyy 144 -1.610178 7 Li dyy + 98 -1.556932 6 Li s 88 -1.469228 5 Li dzz + 141 -1.400662 7 Li dxx 26 -1.230314 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.416626D+00 + MO Center= -2.8D-01, -9.9D-01, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.771484 5 Li s 123 -12.528854 7 Li s + 83 -4.462619 5 Li dxx 88 -4.386114 5 Li dzz + 146 4.394894 7 Li dzz 141 4.298493 7 Li dxx + 86 -4.255673 5 Li dyy 144 4.179609 7 Li dyy + 82 -2.336469 5 Li dzz 135 2.304022 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.449314D+00 + MO Center= -6.2D-01, -8.6D-01, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.859818 7 Li s 65 13.621327 5 Li s + 6 6.263944 1 Li s 141 -4.957505 7 Li dxx + 88 -4.880521 5 Li dzz 144 -4.581969 7 Li dyy + 146 -4.600120 7 Li dzz 83 -4.513549 5 Li dxx + 86 -4.505766 5 Li dyy 94 3.220415 6 Li s + + Vector 134 Occ=0.000000D+00 E= 1.475937D+00 + MO Center= -8.5D-02, -1.1D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.893206 5 Li s 123 -9.760998 7 Li s + 88 -3.436839 5 Li dzz 141 3.388484 7 Li dxx + 83 -3.177637 5 Li dxx 146 3.143019 7 Li dzz + 86 -3.118900 5 Li dyy 144 3.076319 7 Li dyy + 131 1.803301 7 Li s 73 -1.792942 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.518981D+00 + MO Center= 3.2D-01, -1.5D+00, 3.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.579042 6 Li s 6 11.624828 1 Li s + 117 -6.539357 6 Li dzz 112 -6.506476 6 Li dxx + 115 -6.032482 6 Li dyy 123 -4.668236 7 Li s + 65 -4.611078 5 Li s 24 -3.978111 1 Li dxx + 29 -3.995231 1 Li dzz 27 -3.774718 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.577341D+00 + MO Center= -4.0D-01, -1.5D+00, -4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.612791 1 Li s 94 -11.650505 6 Li s + 24 -7.165573 1 Li dxx 29 -7.165495 1 Li dzz + 27 -6.217784 1 Li dyy 112 4.781896 6 Li dxx + 117 4.769419 6 Li dzz 115 4.006558 6 Li dyy + 21 -3.623902 1 Li dyy 2 -3.437497 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.236826D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.736714 1 Li s 102 -1.531485 6 Li s + 148 1.434254 8 H s 41 1.414205 3 H s + 147 -1.123498 8 H s 40 -1.117298 3 H s + 42 -1.026628 3 H s 149 -1.026549 8 H s + 98 0.528303 6 Li s 43 0.483189 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364820D+00 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.774470 6 Li s 41 3.701011 3 H s + 148 -3.693229 8 H s 14 -2.699584 1 Li s + 42 -2.026685 3 H s 149 2.023401 8 H s + 150 -1.515779 8 H s 43 1.488001 3 H s + 40 -1.091373 3 H s 147 1.086346 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.374849D+00 + MO Center= -3.0D-02, -1.4D+00, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.637391 2 H s 52 3.372762 4 H s + 31 -2.130555 2 H s 51 -1.954827 4 H s + 33 -1.259051 2 H s 30 1.217748 2 H s + 50 1.114889 4 H s 53 -1.108502 4 H s + 102 -1.059410 6 Li s 98 0.972218 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.405198D+00 + MO Center= 1.8D-01, -1.5D+00, -7.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.828732 4 H s 32 -3.451433 2 H s + 51 -2.141731 4 H s 31 1.951336 2 H s + 50 1.222675 4 H s 30 -1.117928 2 H s + 97 0.972351 6 Li pz 95 -0.852834 6 Li px + 33 0.796151 2 H s 53 -0.792476 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.238567D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.559820 3 H s 148 0.557354 8 H s + 44 0.520198 3 H px 46 0.520822 3 H pz + 151 -0.519397 8 H px 153 -0.520077 8 H pz + 102 -0.436504 6 Li s 47 -0.387362 3 H px + 49 -0.387841 3 H pz 154 0.387239 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.536993D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.789498 7 Li s 73 0.772951 5 Li s + 151 0.591848 8 H px 44 0.588483 3 H px + 153 -0.590888 8 H pz 46 -0.587642 3 H pz + 47 -0.284264 3 H px 49 0.283908 3 H pz + 154 -0.285264 8 H px 156 0.284793 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.557122D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.018749 6 Li s 45 -0.838106 3 H py + 152 -0.831045 8 H py 53 -0.722439 4 H s + 33 -0.711299 2 H s 48 0.413855 3 H py + 155 0.410295 8 H py 102 -0.367781 6 Li s + 94 0.362847 6 Li s 99 -0.264685 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.709914D+00 + MO Center= 8.7D-02, -1.5D+00, 4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.881633 4 H py 35 -0.863797 2 H py + 32 0.835402 2 H s 52 -0.824795 4 H s + 58 -0.572627 4 H py 38 0.562555 2 H py + 73 0.331810 5 Li s 97 -0.323209 6 Li pz + 95 0.315521 6 Li px 131 -0.312228 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.735680D+00 + MO Center= 4.4D-02, -1.5D+00, 9.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.908533 2 H s 35 -0.885468 2 H py + 52 0.888793 4 H s 55 -0.866760 4 H py + 38 0.594385 2 H py 58 0.580352 4 H py + 94 -0.490049 6 Li s 6 -0.468407 1 Li s + 14 -0.457891 1 Li s 53 0.440941 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.813148D+00 + MO Center= -1.3D-01, -1.5D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.486942 1 Li s 36 -0.897003 2 H pz + 54 -0.779076 4 H px 39 0.674438 2 H pz + 9 0.621495 1 Li pz 10 -0.621713 1 Li s + 32 -0.621515 2 H s 57 0.585251 4 H px + 7 0.528744 1 Li px 102 0.518000 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831984D+00 + MO Center= 2.0D-01, -1.5D+00, -9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.022660 4 H s 54 -0.958369 4 H px + 32 0.951313 2 H s 36 0.840141 2 H pz + 7 0.787572 1 Li px 57 0.737872 4 H px + 9 -0.722841 1 Li pz 39 -0.647482 2 H pz + 11 -0.414342 1 Li px 73 -0.406849 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.846662D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645848 3 H px 46 -0.644391 3 H pz + 151 -0.642298 8 H px 153 0.640897 8 H pz + 47 -0.469510 3 H px 49 0.468437 3 H pz + 154 0.467213 8 H px 156 -0.466205 8 H pz + 69 0.064673 5 Li s 127 -0.061498 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849319D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911678 8 H py 45 0.903594 3 H py + 155 0.665314 8 H py 48 -0.660140 3 H py + 98 0.394200 6 Li s 10 -0.299609 1 Li s + 6 -0.185005 1 Li s 14 0.143433 1 Li s + 94 0.098256 6 Li s 150 -0.094168 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.976393D+00 + MO Center= -1.1D-01, -1.5D+00, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.146459 7 Li s 65 1.056154 5 Li s + 34 0.956438 2 H px 37 -0.868033 2 H px + 56 -0.840466 4 H pz 59 0.766521 4 H pz + 73 -0.369459 5 Li s 131 0.348540 7 Li s + 95 -0.333671 6 Li px 144 0.308766 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.985747D+00 + MO Center= 2.5D-01, -1.5D+00, -7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.381126 6 Li s 65 -1.263833 5 Li s + 123 -1.037147 7 Li s 56 0.887749 4 H pz + 59 -0.799920 4 H pz 34 0.754999 2 H px + 37 -0.681336 2 H px 115 -0.674372 6 Li dyy + 14 0.556068 1 Li s 112 -0.516857 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.294545D+00 + MO Center= -3.6D-01, -1.0D+00, -1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.996453 7 Li s 65 2.835142 5 Li s + 94 2.714354 6 Li s 6 -1.381772 1 Li s + 118 -0.957383 7 Li s 60 -0.899885 5 Li s + 89 -0.813803 6 Li s 144 -0.763136 7 Li dyy + 146 -0.747354 7 Li dzz 119 0.729201 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317021D+00 + MO Center= -5.5D-01, -7.7D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.289015 5 Li s 123 -3.146926 7 Li s + 131 -1.185801 7 Li s 73 1.177119 5 Li s + 60 -1.160242 5 Li s 118 1.115175 7 Li s + 61 0.922197 5 Li s 119 -0.887721 7 Li s + 86 -0.850700 5 Li dyy 83 -0.838563 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.361566D+00 + MO Center= -6.9D-01, -1.3D+00, -6.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.303660 1 Li s 123 1.408354 7 Li s + 65 1.332783 5 Li s 1 -1.259622 1 Li s + 2 1.044327 1 Li s 94 -1.024226 6 Li s + 102 -0.956327 6 Li s 14 0.933502 1 Li s + 27 -0.832949 1 Li dyy 24 -0.775689 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.411714D+00 + MO Center= 2.4D-01, -1.5D+00, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.036412 6 Li s 6 2.701223 1 Li s + 89 -1.242518 6 Li s 90 1.064152 6 Li s + 1 -0.872975 1 Li s 111 -0.790718 6 Li dzz + 106 -0.786390 6 Li dxx 115 -0.771619 6 Li dyy + 112 -0.747641 6 Li dxx 117 -0.744291 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.046239D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.682504 3 H s 148 -1.682488 8 H s + 102 -1.244027 6 Li s 47 0.947912 3 H px + 49 0.949101 3 H pz 154 0.947904 8 H px + 156 0.949079 8 H pz 14 0.899727 1 Li s + 44 -0.830179 3 H px 46 -0.831217 3 H pz alpha - beta orbital overlaps @@ -169075,82 +261351,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.748 0.905 0.763 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.751 0.905 0.752 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.902 0.759 0.869 0.939 0.973 0.954 0.749 0.862 0.668 0.520 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.830 0.639 0.853 0.928 0.971 0.933 0.735 0.865 0.530 0.680 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.668 0.675 0.746 0.710 0.628 0.850 0.781 0.885 0.787 0.752 + beta 19 25 22 23 26 27 24 28 29 30 + overlap 0.820 0.705 0.737 0.625 0.638 0.791 0.840 0.787 0.927 0.872 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.818 0.892 0.785 0.891 0.870 0.799 0.843 0.777 0.811 0.972 + beta 31 33 31 34 35 36 37 38 39 40 + overlap 0.616 0.696 0.689 0.630 0.599 0.619 0.796 0.909 0.942 0.975 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.953 0.699 0.710 0.893 0.829 0.925 0.889 0.713 0.751 0.797 + beta 41 46 42 44 46 45 49 47 48 52 + overlap 0.933 0.692 0.796 0.895 0.571 0.871 0.745 0.850 0.755 0.645 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 57 59 58 60 - overlap 0.897 0.770 0.936 0.919 0.906 0.957 0.798 0.966 0.841 0.953 + beta 50 52 53 55 54 56 57 59 58 60 + overlap 0.910 0.701 0.924 0.900 0.859 0.954 0.944 0.924 0.936 0.960 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.968 0.945 0.963 0.969 0.970 0.986 0.988 0.983 0.984 0.972 + beta 61 63 62 64 65 66 68 67 69 70 + overlap 0.970 0.795 0.813 0.977 0.985 0.979 0.990 0.986 0.990 0.896 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.977 0.976 0.960 0.958 0.938 0.938 0.984 0.970 0.889 0.982 + beta 72 71 73 74 75 76 77 78 80 79 + overlap 0.777 0.868 0.926 0.920 0.970 0.980 0.984 0.974 0.985 0.779 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 84 88 89 89 90 - overlap 0.968 0.894 0.943 0.688 0.750 0.730 0.825 0.614 0.757 0.912 + beta 81 83 82 86 87 88 88 84 89 90 + overlap 0.810 0.874 0.960 0.698 0.736 0.585 0.692 0.672 0.690 0.898 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 99 100 - overlap 0.769 0.743 0.742 0.812 0.992 0.946 0.996 0.991 0.838 0.836 + beta 92 91 93 94 95 96 98 97 99 100 + overlap 0.842 0.816 0.908 0.997 0.997 0.957 0.993 0.997 0.974 0.980 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 101 103 104 105 106 107 108 109 110 - overlap 0.969 0.962 0.999 0.999 0.998 0.996 0.975 0.970 1.000 0.989 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.997 0.996 0.999 0.999 0.999 0.997 0.977 0.979 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.994 0.898 0.815 0.822 0.734 0.572 0.781 0.680 0.753 0.525 + beta 111 112 113 115 114 116 120 122 119 123 + overlap 0.997 0.847 0.741 0.900 0.797 0.606 0.662 0.677 0.884 0.694 alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 123 126 125 127 128 129 130 - overlap 0.682 0.689 0.829 0.635 0.908 0.833 0.985 0.957 0.952 0.999 + beta 117 125 120 121 126 126 127 128 129 130 + overlap 0.840 0.900 0.589 0.853 0.586 0.750 0.974 0.976 0.984 1.000 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.983 0.956 0.981 0.943 0.982 1.000 0.976 0.976 1.000 + overlap 0.996 0.972 0.965 0.971 0.954 0.982 1.000 0.998 0.998 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.995 1.000 0.995 0.999 0.814 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.998 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.814 0.998 1.000 0.990 0.991 1.000 + overlap 0.998 0.998 1.000 0.996 0.996 1.000 -------------------------- Expectation value of S2: @@ -169160,13 +261436,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.47600565 y = -1.42942507 z = -0.48673611 + x = -0.48283586 y = -1.56132867 z = -0.49438522 moments of inertia (a.u.) ------------------ - 514.492929317809 -19.883521657704 168.099839817510 - -19.883521657704 645.514806495480 -17.850447918141 - 168.099839817510 -17.850447918141 504.883933604568 + 546.256948464243 -22.154849576944 193.607470313732 + -22.154849576944 677.606710049715 -20.122589908328 + 193.607470313732 -20.122589908328 538.986856339623 Multipole analysis of the density --------------------------------- @@ -169175,18 +261451,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.332762 4.147344 1.239929 -5.054510 - 1 0 1 0 -1.585754 7.059046 5.735175 -14.379976 - 1 0 0 1 0.391109 4.304134 1.250837 -5.163863 + 1 1 0 0 0.359465 4.208778 1.278170 -5.127483 + 1 0 1 0 -1.941164 7.583409 6.264645 -15.789218 + 1 0 0 1 0.351289 4.297468 1.299406 -5.245585 - 2 2 0 0 2.655924 -82.660230 -60.728578 146.044733 - 2 1 1 0 -0.228323 -15.497367 -11.640047 26.909091 - 2 1 0 1 -14.827950 27.706818 29.314786 -71.849554 - 2 0 2 0 -11.620045 -97.402490 -89.281368 175.063812 - 2 0 1 1 -0.400617 -15.355332 -11.352516 26.307231 - 2 0 0 2 2.912288 -85.227039 -62.184165 150.323492 + 2 2 0 0 3.635910 -86.627774 -63.230328 153.494013 + 2 1 1 0 -0.130901 -17.104249 -13.078064 30.051411 + 2 1 0 1 -16.607386 33.006986 32.899383 -82.513755 + 2 0 2 0 -11.609825 -108.961323 -101.085335 198.436833 + 2 0 1 1 -0.189064 -16.874101 -12.837469 29.522506 + 2 0 0 2 3.878442 -88.533790 -64.543179 156.955412 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -169202,29 +261538,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.879511 -3.193001 -1.879536 0.000791 -0.000004 0.000956 - 2 h -1.967440 -2.636657 2.265588 -0.001111 0.000089 -0.000226 - 3 h 0.590537 7.230336 0.619143 0.000514 -0.000153 0.000507 - 4 h 2.260518 -2.596659 -1.950952 -0.000428 -0.000155 0.000275 - 5 li 2.679038 -1.017972 -5.536270 -0.000079 0.000525 -0.000428 - 6 li 2.084646 -2.587167 2.037044 0.000278 -0.000253 -0.000119 - 7 li -5.434811 -1.062882 2.769468 0.000670 0.000124 -0.000334 - 8 h 1.713785 7.206069 1.730240 -0.000635 -0.000174 -0.000631 + 1 li -2.030338 -2.908501 -2.013754 0.000594 0.000217 0.000668 + 2 h -1.972336 -2.841835 2.246311 0.000725 -0.000734 0.000198 + 3 h 0.642548 7.825553 0.667726 0.001472 -0.000219 0.001472 + 4 h 2.211020 -2.797830 -1.988383 -0.000198 -0.000810 0.001786 + 5 li 2.991552 -1.375487 -5.580992 0.000149 0.000625 -0.000688 + 6 li 1.948053 -2.861271 1.885950 -0.001128 0.000443 -0.001723 + 7 li -5.496390 -1.420384 3.058641 -0.000064 0.000445 -0.000161 + 8 h 1.752656 7.721823 1.779227 -0.001550 0.000032 -0.001552 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.39 | + | CPU | 0.00 | 0.22 | ---------------------------------------- - | WALL | 0.01 | 4.42 | + | WALL | 0.00 | 0.22 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -29.70770035 -8.9D-05 0.00111 0.00049 0.03445 0.08961 2601.5 +@ 38 -29.70807787 -4.5D-04 0.00179 0.00093 0.22817 0.55555 183.5 - Forcing step in negative mode 1 eval=-1.5D-01 grad= 3.7D-04 step=-9.0D-03 + Forcing step in negative mode 1 eval=-1.9D+00 grad= 2.1D-03 step=-9.0D-03 NWChem DFT Module ----------------- @@ -169257,9 +261593,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -169272,8 +261608,8 @@ task dft frequencies numerical Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 Grid pruning is: on Number of quadrature shells: 376 Spatial weights used: Erf1 @@ -169283,7 +261619,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -169295,1976 +261631,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2542.2 - Time prior to 1st pass: 2542.2 + Time after variat. SCF: 183.7 + Time prior to 1st pass: 183.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7077233371 -4.58D+01 1.09D-04 8.25D-06 2545.9 - 7.19D-05 7.51D-06 - d= 0,ls=0.0,diis 2 -29.7077320364 -8.70D-06 1.29D-04 1.17D-06 2549.6 - 2.02D-05 7.61D-07 - d= 0,ls=0.0,diis 3 -29.7077326294 -5.93D-07 5.22D-05 4.48D-07 2553.2 - 8.61D-06 3.79D-07 - d= 0,ls=0.0,diis 4 -29.7077329299 -3.01D-07 2.95D-05 2.33D-07 2557.1 - 2.73D-06 8.90D-08 - d= 0,ls=0.0,diis 5 -29.7077333952 -4.65D-07 1.20D-05 6.86D-08 2560.8 - 1.47D-06 2.63D-08 - d= 0,ls=0.0,diis 6 -29.7077335858 -1.91D-07 4.35D-06 3.26D-09 2564.6 - 5.92D-07 1.45D-09 + d= 0,ls=0.0,diis 1 -29.7081827745 -4.56D+01 2.57D-04 2.50D-05 183.9 + 9.69D-05 2.12D-05 + d= 0,ls=0.0,diis 2 -29.7082062531 -2.35D-05 1.05D-04 3.87D-06 184.2 + 3.80D-05 3.29D-06 + d= 0,ls=0.0,diis 3 -29.7082097207 -3.47D-06 5.84D-05 1.44D-06 184.4 + 1.51D-05 1.14D-06 + d= 0,ls=0.0,diis 4 -29.7082120725 -2.35D-06 2.95D-05 1.18D-07 184.6 + 4.54D-06 6.39D-08 + d= 0,ls=0.0,diis 5 -29.7082115868 4.86D-07 2.64D-05 2.67D-07 184.8 + 2.34D-06 9.25D-08 + d= 0,ls=0.0,diis 6 -29.7082122669 -6.80D-07 9.71D-06 4.02D-08 185.1 + 1.25D-06 1.29D-08 - Total DFT energy = -29.707733585847 - One electron energy = -71.034855545848 - Coulomb energy = 31.035245013257 - Exchange-Corr. energy = -5.832254265875 - Nuclear repulsion energy = 16.124131212618 + Total DFT energy = -29.708212266915 + One electron energy = -70.587713285440 + Coulomb energy = 30.814787750209 + Exchange-Corr. energy = -5.831721788068 + Nuclear repulsion energy = 15.896435056384 - Numeric. integr. density = 14.999997004009 + Numeric. integr. density = 15.000001331193 - Total iterative time = 22.4s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782641D+00 - MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.783266D+00 + MO Center= 1.6D+00, -7.3D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587383 5 Li s 61 0.435916 5 Li s + 60 0.587386 5 Li s 61 0.435777 5 Li s + 65 0.091240 5 Li s 73 -0.060015 5 Li s + 88 -0.038356 5 Li dzz 83 -0.037340 5 Li dxx + 86 -0.035705 5 Li dyy 131 0.030944 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782424D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782576D+00 + MO Center= -2.9D+00, -7.6D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587319 7 Li s 119 0.435910 7 Li s + 118 0.587346 7 Li s 119 0.435818 7 Li s + 123 0.090632 7 Li s 131 -0.060647 7 Li s + 141 -0.038217 7 Li dxx 146 -0.037301 7 Li dzz + 144 -0.035557 7 Li dyy 73 0.031144 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.772387D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770900D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587339 6 Li s 90 0.435287 6 Li s + 89 0.587326 6 Li s 90 0.435200 6 Li s + 94 0.080332 6 Li s 117 -0.040838 6 Li dzz + 112 -0.040582 6 Li dxx 115 -0.035079 6 Li dyy + 102 -0.033669 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.750168D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751369D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588081 1 Li s 2 0.431131 1 Li s + 1 0.588155 1 Li s 2 0.430634 1 Li s + 6 0.113471 1 Li s 24 -0.050427 1 Li dxx + 29 -0.050408 1 Li dzz 14 -0.049701 1 Li s + 27 -0.044345 1 Li dyy 10 0.029343 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.503232D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.445357D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246551 3 H s 148 0.246379 8 H s - 42 0.192768 3 H s 149 0.189729 8 H s - 40 0.182256 3 H s 147 0.182392 8 H s + 41 0.246679 3 H s 148 0.246579 8 H s + 42 0.190642 3 H s 149 0.188257 8 H s + 40 0.182338 3 H s 147 0.182428 8 H s + 98 0.039202 6 Li s 102 0.038256 6 Li s + 10 -0.037460 1 Li s 14 -0.037216 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.919079D-01 - MO Center= -3.9D-02, -1.3D+00, 6.1D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.924263D-01 + MO Center= -1.3D-02, -1.4D+00, -1.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.266818 2 H s 52 0.255905 4 H s - 94 0.236256 6 Li s 6 0.195751 1 Li s - 31 0.172659 2 H s 51 0.164500 4 H s + 52 0.272834 4 H s 32 0.269135 2 H s + 94 0.233308 6 Li s 6 0.196743 1 Li s + 31 0.168577 2 H s 51 0.168819 4 H s + 30 0.113335 2 H s 50 0.113461 4 H s + 123 0.105365 7 Li s 65 0.103180 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.633614D-01 - MO Center= 5.1D-02, -1.3D+00, -3.5D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.649675D-01 + MO Center= -2.0D-02, -1.4D+00, -1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.326605 4 H s 32 0.313282 2 H s - 51 -0.191294 4 H s 31 0.184461 2 H s - 65 -0.153637 5 Li s 123 0.151984 7 Li s + 52 -0.324603 4 H s 32 0.321901 2 H s + 31 0.187584 2 H s 51 -0.187469 4 H s + 123 0.149959 7 Li s 65 -0.146931 5 Li s + 30 0.122807 2 H s 50 -0.122699 4 H s + 131 -0.078488 7 Li s 73 0.077903 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.641938D-01 - MO Center= -1.5D+00, -7.1D-01, -1.5D+00, r^2= 1.0D+01 + Vector 8 Occ=1.000000D+00 E=-1.631070D-01 + MO Center= -1.5D+00, -7.6D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.332157 1 Li s 102 -0.298207 6 Li s - 65 0.231669 5 Li s 123 0.219739 7 Li s - 98 -0.208121 6 Li s 6 0.204899 1 Li s - 14 0.175382 1 Li s 69 0.157874 5 Li s - 127 0.154631 7 Li s 94 -0.151347 6 Li s + 10 0.299092 1 Li s 102 -0.254981 6 Li s + 65 0.227126 5 Li s 123 0.221148 7 Li s + 6 0.215241 1 Li s 98 -0.201806 6 Li s + 69 0.179263 5 Li s 127 0.176292 7 Li s + 94 -0.140460 6 Li s 7 -0.135218 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.454691D-01 - MO Center= -1.4D+00, -3.1D-01, -1.2D+00, r^2= 1.7D+01 + Vector 9 Occ=0.000000D+00 E=-1.467795D-01 + MO Center= -1.3D+00, -4.9D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.503912 7 Li s 73 0.493203 5 Li s - 127 -0.321488 7 Li s 123 -0.319224 7 Li s - 65 0.310310 5 Li s 69 0.304568 5 Li s - 124 0.170875 7 Li px 68 -0.164415 5 Li pz + 73 0.460137 5 Li s 131 -0.460611 7 Li s + 65 0.313965 5 Li s 123 -0.311118 7 Li s + 69 0.292980 5 Li s 127 -0.291146 7 Li s + 68 -0.171711 5 Li pz 124 0.171866 7 Li px + 17 0.150756 1 Li pz 15 -0.148481 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.315554D-01 - MO Center= 4.8D-01, -4.7D-01, 5.3D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.327320D-01 + MO Center= 4.7D-01, -6.7D-01, 4.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.767798 6 Li s 14 -0.405613 1 Li s - 127 0.335902 7 Li s 69 0.329796 5 Li s - 10 -0.264485 1 Li s 94 0.251391 6 Li s - 6 -0.245890 1 Li s 98 0.201344 6 Li s - 101 0.158271 6 Li pz + 102 -0.723821 6 Li s 14 0.669164 1 Li s + 10 0.347352 1 Li s 127 -0.348180 7 Li s + 69 -0.341828 5 Li s 98 -0.316964 6 Li s + 6 0.248495 1 Li s 94 -0.227712 6 Li s + 123 -0.155699 7 Li s 65 -0.153276 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.211494D-01 - MO Center= -1.8D-01, -2.4D+00, -1.7D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.208287D-01 + MO Center= -3.6D-01, -2.2D+00, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.630440 1 Li s 73 -0.914887 5 Li s - 131 -0.863467 7 Li s 98 0.460874 6 Li s - 102 0.395203 6 Li s 16 0.193390 1 Li py - 76 -0.180080 5 Li pz 132 -0.169583 7 Li px - 53 -0.166860 4 H s 33 -0.162415 2 H s + 14 0.862949 1 Li s 73 -0.426887 5 Li s + 131 -0.422299 7 Li s 98 0.379766 6 Li s + 100 -0.205711 6 Li py 102 0.185186 6 Li s + 129 -0.149774 7 Li py 71 -0.148177 5 Li py + 8 -0.133460 1 Li py 67 -0.122661 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.156444D-01 - MO Center= 4.5D-01, -7.3D-01, 3.8D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.173366D-01 + MO Center= 5.6D-01, -9.5D-01, 5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.461426 6 Li s 73 -0.662592 5 Li s - 131 -0.551684 7 Li s 10 0.354362 1 Li s - 101 0.293369 6 Li pz 99 0.277147 6 Li px - 94 0.247924 6 Li s 14 -0.202162 1 Li s - 103 -0.192575 6 Li px 105 -0.192220 6 Li pz + 102 1.544325 6 Li s 73 -0.861872 5 Li s + 131 -0.847019 7 Li s 98 0.335088 6 Li s + 14 0.299285 1 Li s 10 0.297515 1 Li s + 99 0.239360 6 Li px 101 0.236025 6 Li pz + 94 0.232249 6 Li s 53 -0.208256 4 H s - Vector 13 Occ=0.000000D+00 E=-1.123320D-01 - MO Center= 2.6D-01, -4.8D-01, 2.4D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.135306D-01 + MO Center= 2.5D-01, -7.6D-01, 2.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.005031 7 Li s 73 1.929668 5 Li s - 17 0.682592 1 Li pz 15 -0.673159 1 Li px - 33 0.436754 2 H s 53 -0.436330 4 H s - 130 -0.327632 7 Li pz 70 0.313923 5 Li px - 132 -0.304799 7 Li px 99 0.301046 6 Li px + 131 -1.943566 7 Li s 73 1.930142 5 Li s + 17 0.730758 1 Li pz 15 -0.720266 1 Li px + 33 0.422523 2 H s 53 -0.421361 4 H s + 130 -0.328098 7 Li pz 70 0.322690 5 Li px + 101 -0.306034 6 Li pz 99 0.301340 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.578575D-02 - MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.7D+01 + Vector 14 Occ=0.000000D+00 E=-9.723157D-02 + MO Center= -6.9D-01, -1.5D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.420902 7 Li py 71 0.406573 5 Li py - 73 0.233662 5 Li s 131 -0.229281 7 Li s - 15 -0.191341 1 Li px 133 -0.189463 7 Li py - 17 0.186967 1 Li pz 75 0.183373 5 Li py - 101 0.161352 6 Li pz 67 0.156676 5 Li py + 129 -0.412633 7 Li py 71 0.408628 5 Li py + 131 -0.356917 7 Li s 73 0.340410 5 Li s + 15 -0.223624 1 Li px 17 0.224502 1 Li pz + 75 0.178163 5 Li py 133 -0.177758 7 Li py + 67 0.170675 5 Li py 125 -0.167460 7 Li py - Vector 15 Occ=0.000000D+00 E=-9.054207D-02 - MO Center= 6.2D-01, -7.6D-01, 5.7D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-8.901061D-02 + MO Center= 7.0D-01, -9.5D-01, 6.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.591042 1 Li s 102 -2.418184 6 Li s - 100 -0.617842 6 Li py 43 0.588995 3 H s - 150 -0.571576 8 H s 104 -0.518253 6 Li py - 15 0.455658 1 Li px 17 0.430972 1 Li pz - 103 0.381412 6 Li px 105 0.380848 6 Li pz + 14 2.974874 1 Li s 102 -2.355995 6 Li s + 100 -0.702874 6 Li py 104 -0.602945 6 Li py + 43 0.553890 3 H s 150 -0.548442 8 H s + 15 0.477653 1 Li px 17 0.452162 1 Li pz + 103 0.373742 6 Li px 105 0.366662 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.243961D-02 - MO Center= -2.4D-02, -5.2D-01, -3.9D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.249857D-02 + MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.614240 1 Li s 102 -0.596189 6 Li s - 73 0.533156 5 Li s 98 -0.528109 6 Li s - 53 -0.522382 4 H s 33 -0.511961 2 H s - 131 0.508712 7 Li s 128 0.363166 7 Li px - 72 0.349529 5 Li pz 100 -0.307764 6 Li py + 73 0.749955 5 Li s 131 0.715007 7 Li s + 102 -0.705448 6 Li s 53 -0.677386 4 H s + 33 -0.648760 2 H s 128 0.452496 7 Li px + 72 0.449599 5 Li pz 100 -0.387140 6 Li py + 76 0.352476 5 Li pz 132 0.345503 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.845304D-02 - MO Center= -1.8D-01, -2.0D-01, -2.9D-01, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-7.799166D-02 + MO Center= -5.0D-01, -1.5D-02, -6.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.814487 7 Li s 69 -0.772065 5 Li s - 53 0.744419 4 H s 14 0.662033 1 Li s - 33 0.640778 2 H s 104 0.608791 6 Li py - 16 -0.592064 1 Li py 12 -0.586571 1 Li py - 150 0.523709 8 H s 72 -0.482079 5 Li pz + 14 2.369272 1 Li s 69 -0.805727 5 Li s + 102 -0.796249 6 Li s 127 -0.786397 7 Li s + 12 -0.641054 1 Li py 16 -0.548717 1 Li py + 17 0.544030 1 Li pz 53 0.539607 4 H s + 15 0.506504 1 Li px 104 0.491419 6 Li py - Vector 18 Occ=0.000000D+00 E=-7.597221D-02 - MO Center= 6.7D-01, -9.8D-01, 7.8D-01, r^2= 3.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.697519D-02 + MO Center= 6.8D-01, -1.2D+00, 8.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.560153 2 H s 53 -1.452402 4 H s - 101 -0.751080 6 Li pz 99 0.744161 6 Li px - 105 -0.617048 6 Li pz 131 0.618497 7 Li s - 103 0.607625 6 Li px 128 -0.528416 7 Li px - 73 -0.520462 5 Li s 72 0.465633 5 Li pz + 33 1.642945 2 H s 53 -1.546684 4 H s + 131 0.928733 7 Li s 73 -0.867229 5 Li s + 101 -0.764190 6 Li pz 99 0.738619 6 Li px + 103 0.567802 6 Li px 105 -0.550829 6 Li pz + 128 -0.516485 7 Li px 15 0.486293 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.174530D-02 - MO Center= -6.3D-01, -1.5D+00, -5.4D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.157224D-02 + MO Center= -1.0D+00, -9.7D-01, -1.1D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.636803 1 Li s 102 -7.148229 6 Li s - 103 1.009656 6 Li px 98 0.998070 6 Li s - 105 0.979653 6 Li pz 15 0.754161 1 Li px - 17 0.757423 1 Li pz 150 -0.656313 8 H s - 10 -0.648029 1 Li s 53 -0.623439 4 H s + 102 7.822361 6 Li s 14 -5.401660 1 Li s + 73 -1.513160 5 Li s 131 -1.412354 7 Li s + 103 -1.148090 6 Li px 105 -1.138479 6 Li pz + 150 0.762136 8 H s 98 -0.672048 6 Li s + 43 -0.642189 3 H s 17 -0.569471 1 Li pz - Vector 20 Occ=0.000000D+00 E=-7.071521D-02 - MO Center= -1.4D+00, -4.8D-02, -1.3D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.098349D-02 + MO Center= -8.9D-01, -1.2D+00, -8.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.791505 1 Li s 131 -4.724230 7 Li s - 73 -4.512833 5 Li s 102 2.726885 6 Li s - 53 -0.966871 4 H s 33 -0.906360 2 H s - 132 -0.852436 7 Li px 98 0.826676 6 Li s - 76 -0.822299 5 Li pz 43 -0.811184 3 H s + 14 6.748050 1 Li s 73 -3.790337 5 Li s + 131 -3.785547 7 Li s 53 -1.341451 4 H s + 33 -1.276871 2 H s 98 1.222445 6 Li s + 15 0.860444 1 Li px 17 0.827880 1 Li pz + 10 -0.762094 1 Li s 76 -0.726311 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.740769D-02 - MO Center= 2.5D-01, -2.0D+00, 5.6D-01, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.749374D-02 + MO Center= 7.0D-01, -1.8D+00, 5.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.904957 6 Li s 98 -0.988358 6 Li s - 150 0.636192 8 H s 127 -0.607221 7 Li s - 13 0.600226 1 Li pz 11 0.579044 1 Li px - 43 -0.545207 3 H s 73 -0.536482 5 Li s - 15 0.527235 1 Li px 76 -0.528268 5 Li pz + 102 2.190919 6 Li s 98 -1.275887 6 Li s + 14 -1.250848 1 Li s 69 -0.715269 5 Li s + 10 0.702622 1 Li s 127 -0.663465 7 Li s + 12 0.540693 1 Li py 11 0.534789 1 Li px + 150 0.537023 8 H s 13 0.510587 1 Li pz - Vector 22 Occ=0.000000D+00 E=-6.632997D-02 - MO Center= -1.7D+00, 1.4D+00, -2.1D+00, r^2= 5.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.686841D-02 + MO Center= -1.9D+00, 1.1D+00, -1.8D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.120447 5 Li s 131 -2.990633 7 Li s - 69 -1.325653 5 Li s 127 1.227723 7 Li s - 74 -0.519173 5 Li px 134 0.442701 7 Li pz - 132 -0.382830 7 Li px 103 -0.374444 6 Li px - 105 0.373606 6 Li pz 76 0.358377 5 Li pz + 131 -4.360281 7 Li s 73 4.317074 5 Li s + 127 1.225177 7 Li s 69 -1.197189 5 Li s + 134 0.620623 7 Li pz 74 -0.587522 5 Li px + 15 -0.578353 1 Li px 17 0.564982 1 Li pz + 103 -0.539738 6 Li px 105 0.530907 6 Li pz - Vector 23 Occ=0.000000D+00 E=-6.283301D-02 - MO Center= -4.5D-01, -9.5D-02, -4.1D-01, r^2= 5.0D+01 + Vector 23 Occ=0.000000D+00 E=-6.235192D-02 + MO Center= -4.3D-01, -4.1D-01, -4.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.457321 6 Li px 105 -1.436490 6 Li pz - 73 -1.187156 5 Li s 76 -1.096175 5 Li pz - 134 1.087427 7 Li pz 132 1.002458 7 Li px - 74 -0.957476 5 Li px 17 0.915271 1 Li pz - 15 -0.875576 1 Li px 99 0.774171 6 Li px + 73 1.739983 5 Li s 131 -1.688712 7 Li s + 103 -1.495909 6 Li px 105 1.498196 6 Li pz + 76 1.062768 5 Li pz 132 -1.065639 7 Li px + 74 0.965350 5 Li px 134 -0.954171 7 Li pz + 13 -0.864324 1 Li pz 11 0.843182 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.082329D-02 - MO Center= -1.0D+00, 6.3D-01, -1.0D+00, r^2= 6.0D+01 + Vector 24 Occ=0.000000D+00 E=-6.102437D-02 + MO Center= -1.2D+00, 4.5D-01, -1.1D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.321864 1 Li s 131 -5.884823 7 Li s - 73 -5.638467 5 Li s 10 3.183340 1 Li s - 102 2.066040 6 Li s 132 -1.712083 7 Li px - 76 -1.603467 5 Li pz 74 1.490318 5 Li px - 134 1.487657 7 Li pz 127 -1.086963 7 Li s + 14 3.873557 1 Li s 131 -3.074937 7 Li s + 73 -3.045446 5 Li s 10 2.908126 1 Li s + 102 1.895012 6 Li s 98 1.218973 6 Li s + 76 -1.159283 5 Li pz 132 -1.163822 7 Li px + 134 1.007323 7 Li pz 74 0.985166 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.803602D-02 - MO Center= -5.1D-01, -1.6D+00, -4.7D-01, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-5.822918D-02 + MO Center= -7.1D-01, -1.7D+00, -6.9D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.820532 1 Li s 131 -6.525452 7 Li s - 73 -6.433326 5 Li s 102 5.983756 6 Li s - 17 -1.786702 1 Li pz 15 -1.766068 1 Li px - 74 1.408924 5 Li px 134 1.382310 7 Li pz - 16 1.180015 1 Li py 132 -0.858209 7 Li px + 102 4.781127 6 Li s 73 -3.930952 5 Li s + 131 -3.947015 7 Li s 14 2.920504 1 Li s + 15 -1.701909 1 Li px 17 -1.701337 1 Li pz + 74 0.957683 5 Li px 134 0.944939 7 Li pz + 10 0.668795 1 Li s 98 -0.655182 6 Li s - Vector 26 Occ=0.000000D+00 E=-5.465066D-02 - MO Center= 2.5D-01, -3.7D-01, 3.1D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-5.463640D-02 + MO Center= -8.0D-01, -2.7D+00, -8.8D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.589041 6 Li s 14 -14.357437 1 Li s - 131 -4.852897 7 Li s 105 -4.342837 6 Li pz - 73 -4.158220 5 Li s 103 -4.081117 6 Li px - 15 -3.844337 1 Li px 10 -2.995887 1 Li s - 17 -3.006990 1 Li pz 98 2.664664 6 Li s + 17 -1.994288 1 Li pz 15 1.902483 1 Li px + 103 -1.568978 6 Li px 105 1.482177 6 Li pz + 127 -1.035000 7 Li s 69 1.020730 5 Li s + 75 -0.847235 5 Li py 133 0.810807 7 Li py + 134 -0.751874 7 Li pz 74 0.721513 5 Li px - Vector 27 Occ=0.000000D+00 E=-5.421846D-02 - MO Center= -9.3D-01, -3.1D+00, -1.1D+00, r^2= 5.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.459735D-02 + MO Center= 4.1D-02, 7.8D-03, 5.4D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.130749 1 Li pz 15 -3.548168 1 Li px - 73 3.521419 5 Li s 131 -2.915351 7 Li s - 103 2.056950 6 Li px 102 -1.879070 6 Li s - 105 -1.406065 6 Li pz 14 1.247741 1 Li s - 74 -1.051149 5 Li px 134 0.997081 7 Li pz + 102 24.886533 6 Li s 14 -16.844133 1 Li s + 103 -4.257130 6 Li px 105 -4.271702 6 Li pz + 131 -4.109842 7 Li s 73 -3.892251 5 Li s + 15 -3.811883 1 Li px 17 -3.502921 1 Li pz + 98 3.026609 6 Li s 10 -2.899471 1 Li s - Vector 28 Occ=0.000000D+00 E=-5.103533D-02 - MO Center= 1.3D-02, -1.5D+00, -1.3D-01, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.084184D-02 + MO Center= -2.0D-01, -1.7D+00, -2.1D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.371551 1 Li pz 73 -5.120785 5 Li s - 15 5.030205 1 Li px 131 4.785490 7 Li s - 75 1.627588 5 Li py 133 -1.630560 7 Li py - 103 -1.570633 6 Li px 105 1.344379 6 Li pz - 132 -1.074964 7 Li px 76 1.035127 5 Li pz + 17 -6.545517 1 Li pz 15 6.275633 1 Li px + 73 -5.227440 5 Li s 131 5.081261 7 Li s + 103 -2.406887 6 Li px 105 2.279090 6 Li pz + 132 -1.573683 7 Li px 76 1.510802 5 Li pz + 133 -1.184710 7 Li py 75 1.175345 5 Li py - Vector 29 Occ=0.000000D+00 E=-4.725006D-02 - MO Center= -1.0D-01, -1.4D+00, -1.5D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.608793D-02 + MO Center= 1.3D-01, -1.8D+00, 9.4D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.449066 6 Li s 131 -5.582547 7 Li s - 73 -5.443355 5 Li s 132 -2.008883 7 Li px - 76 -1.983510 5 Li pz 103 -1.716787 6 Li px - 98 1.668563 6 Li s 105 -1.642124 6 Li pz - 104 -1.254166 6 Li py 16 1.033198 1 Li py + 102 13.326626 6 Li s 131 -4.477695 7 Li s + 73 -4.440442 5 Li s 14 -4.386274 1 Li s + 98 2.132508 6 Li s 103 -1.915452 6 Li px + 105 -1.866007 6 Li pz 76 -1.756681 5 Li pz + 132 -1.763956 7 Li px 104 -1.539923 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.435933D-02 - MO Center= -7.9D-01, -1.9D+00, -7.7D-01, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-4.281360D-02 + MO Center= -8.6D-01, -1.1D+00, -8.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.475043 1 Li s 102 -13.826687 6 Li s - 73 -9.188363 5 Li s 131 -8.772984 7 Li s - 16 5.701275 1 Li py 15 3.960412 1 Li px - 17 3.742501 1 Li pz 103 2.323103 6 Li px - 105 2.264179 6 Li pz 10 2.097548 1 Li s + 14 36.127108 1 Li s 73 -12.714009 5 Li s + 131 -12.471139 7 Li s 102 -10.407432 6 Li s + 16 5.849235 1 Li py 15 3.601226 1 Li px + 17 3.437953 1 Li pz 134 2.306725 7 Li pz + 74 2.292626 5 Li px 10 2.239013 1 Li s - Vector 31 Occ=0.000000D+00 E=-3.751478D-02 - MO Center= 2.2D-01, -1.4D+00, -3.7D-01, r^2= 7.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.873942D-02 + MO Center= -5.8D-02, -1.4D+00, -2.8D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.346109 6 Li s 14 -9.051415 1 Li s - 131 -3.361276 7 Li s 104 2.516590 6 Li py - 16 -2.386920 1 Li py 132 -2.340004 7 Li px - 74 -2.033922 5 Li px 17 1.824815 1 Li pz - 76 -1.822162 5 Li pz 73 1.673918 5 Li s + 14 5.532560 1 Li s 74 2.159713 5 Li px + 134 2.117290 7 Li pz 104 -2.027340 6 Li py + 17 -1.988065 1 Li pz 73 -1.919349 5 Li s + 15 -1.864761 1 Li px 102 -1.672859 6 Li s + 131 -1.676374 7 Li s 16 1.641640 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.694656D-02 - MO Center= -5.4D-01, -1.7D+00, -6.7D-02, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.488229D-02 + MO Center= -3.7D-01, -1.7D+00, -3.6D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -42.190377 7 Li s 73 41.175174 5 Li s - 17 17.654146 1 Li pz 15 -17.436039 1 Li px - 134 6.960837 7 Li pz 74 -6.365698 5 Li px - 75 -4.969584 5 Li py 133 4.976561 7 Li py - 76 4.410776 5 Li pz 132 -4.183790 7 Li px + 73 52.849236 5 Li s 131 -51.593792 7 Li s + 15 -23.772926 1 Li px 17 23.611289 1 Li pz + 74 -9.138822 5 Li px 134 9.061456 7 Li pz + 76 4.967034 5 Li pz 75 -4.748662 5 Li py + 133 4.557155 7 Li py 132 -4.516770 7 Li px - Vector 33 Occ=0.000000D+00 E=-3.404117D-02 - MO Center= -3.7D-01, -1.8D+00, -7.4D-01, r^2= 8.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.393866D-02 + MO Center= -5.2D-01, -2.0D+00, -6.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 66.937788 1 Li s 73 -29.856272 5 Li s - 131 -27.356211 7 Li s 102 -8.606673 6 Li s - 16 6.408002 1 Li py 74 6.019260 5 Li px - 134 5.615182 7 Li pz 76 -4.964222 5 Li pz - 132 -4.525381 7 Li px 15 3.971347 1 Li px + 14 63.507730 1 Li s 131 -28.748727 7 Li s + 73 -26.144425 5 Li s 102 -7.965116 6 Li s + 134 5.621080 7 Li pz 74 5.105667 5 Li px + 17 4.990101 1 Li pz 76 -4.938726 5 Li pz + 132 -4.929121 7 Li px 10 4.417963 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.274251D-02 - MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-3.251137D-02 + MO Center= 1.2D+00, -9.8D-01, 5.7D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -3.961383 6 Li pz 103 3.934166 6 Li px - 131 -3.827112 7 Li s 17 3.488956 1 Li pz - 15 -3.273200 1 Li px 134 3.124125 7 Li pz - 74 -2.855803 5 Li px 73 2.335186 5 Li s - 14 1.565313 1 Li s 33 -1.547850 2 H s + 73 29.385792 5 Li s 131 -28.665519 7 Li s + 17 13.143318 1 Li pz 15 -12.159668 1 Li px + 74 -6.307198 5 Li px 134 5.957745 7 Li pz + 76 3.947756 5 Li pz 132 -3.673196 7 Li px + 133 2.525074 7 Li py 53 2.501891 4 H s - Vector 35 Occ=0.000000D+00 E=-2.981365D-02 - MO Center= -5.0D-01, -8.6D-01, -1.4D+00, r^2= 6.9D+01 + Vector 35 Occ=0.000000D+00 E=-3.165122D-02 + MO Center= -1.3D+00, -8.9D-01, -4.6D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.908767 1 Li s 102 -38.862081 6 Li s - 131 -13.129098 7 Li s 17 10.566707 1 Li pz - 73 10.201964 5 Li s 105 7.805469 6 Li pz - 103 5.425495 6 Li px 15 3.640867 1 Li px - 76 2.418801 5 Li pz 10 2.261179 1 Li s + 102 23.361839 6 Li s 131 -11.689569 7 Li s + 73 -8.450608 5 Li s 15 -4.166778 1 Li px + 105 -4.097999 6 Li pz 103 -3.696349 6 Li px + 134 2.953117 7 Li pz 14 -2.838312 1 Li s + 17 -2.666338 1 Li pz 132 -2.517586 7 Li px - Vector 36 Occ=0.000000D+00 E=-2.940778D-02 - MO Center= -2.1D+00, 6.6D-02, -1.1D+00, r^2= 8.3D+01 + Vector 36 Occ=0.000000D+00 E=-3.093275D-02 + MO Center= -9.0D-01, -1.0D+00, -8.7D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.537056 7 Li s 73 32.724972 5 Li s - 102 13.932114 6 Li s 14 -13.156130 1 Li s - 15 -11.865124 1 Li px 17 7.445634 1 Li pz - 132 -6.839326 7 Li px 76 6.414157 5 Li pz - 103 -6.044748 6 Li px 134 3.929893 7 Li pz + 131 -31.181072 7 Li s 73 29.842977 5 Li s + 17 8.478524 1 Li pz 15 -8.339035 1 Li px + 132 -6.202359 7 Li px 76 5.973306 5 Li pz + 103 -5.915592 6 Li px 105 5.788829 6 Li pz + 75 -2.654709 5 Li py 133 2.653217 7 Li py - Vector 37 Occ=0.000000D+00 E=-2.631624D-02 - MO Center= 6.3D-01, -2.3D-01, 9.0D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.732611D-02 + MO Center= -3.5D-02, -3.3D-01, 6.0D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.408194 6 Li s 14 -14.151618 1 Li s - 10 7.650491 1 Li s 73 -6.085120 5 Li s - 105 -4.707438 6 Li pz 103 -4.621803 6 Li px - 131 -4.531894 7 Li s 17 -3.275646 1 Li pz - 127 -3.212672 7 Li s 98 -2.997128 6 Li s + 14 47.485146 1 Li s 102 -41.027947 6 Li s + 17 7.069664 1 Li pz 103 7.055595 6 Li px + 105 6.966027 6 Li pz 15 6.492480 1 Li px + 10 -4.280771 1 Li s 131 -3.825675 7 Li s + 43 -2.170361 3 H s 73 -1.816998 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.213279D-02 - MO Center= -1.2D-01, 3.3D-01, -9.9D-02, r^2= 4.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.320321D-02 + MO Center= 2.0D+00, -9.7D-01, 2.0D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.397074 6 Li s 73 -13.962336 5 Li s - 131 -13.534496 7 Li s 14 7.214423 1 Li s - 98 6.089716 6 Li s 10 -5.909981 1 Li s - 76 -3.431950 5 Li pz 132 -3.294182 7 Li px - 99 -2.757878 6 Li px 101 -2.771289 6 Li pz + 14 14.636652 1 Li s 98 -8.078204 6 Li s + 131 -7.170246 7 Li s 73 -6.547983 5 Li s + 53 3.790763 4 H s 10 3.736549 1 Li s + 33 3.671032 2 H s 99 2.981886 6 Li px + 101 2.991862 6 Li pz 16 2.760824 1 Li py - Vector 39 Occ=0.000000D+00 E=-2.172077D-02 - MO Center= 4.8D-02, -1.3D+00, 2.1D-01, r^2= 6.8D+01 + Vector 39 Occ=0.000000D+00 E=-2.167213D-02 + MO Center= -9.6D-01, 2.7D-01, -9.3D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.796474 1 Li s 73 -15.644625 5 Li s - 131 -15.391181 7 Li s 102 8.292639 6 Li s - 16 4.299782 1 Li py 53 4.081083 4 H s - 33 4.002392 2 H s 98 -3.988916 6 Li s - 76 -3.119939 5 Li pz 132 -2.999432 7 Li px + 102 26.021917 6 Li s 73 -22.201797 5 Li s + 131 -21.429799 7 Li s 14 18.349765 1 Li s + 10 -6.175598 1 Li s 76 -5.063522 5 Li pz + 132 -4.863651 7 Li px 105 -4.346067 6 Li pz + 103 -4.294987 6 Li px 74 3.774936 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.726962D-02 - MO Center= -3.0D-01, 9.4D-01, -3.6D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.631869D-02 + MO Center= -2.6D-01, 5.7D-01, -1.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.049833 7 Li s 73 15.924010 5 Li s - 17 7.245861 1 Li pz 15 -7.186801 1 Li px - 69 -5.956420 5 Li s 127 5.886730 7 Li s - 11 4.203867 1 Li px 13 -4.149343 1 Li pz - 134 3.149860 7 Li pz 74 -3.029191 5 Li px + 131 -13.548774 7 Li s 73 13.272672 5 Li s + 127 6.311300 7 Li s 69 -6.211457 5 Li s + 17 5.573179 1 Li pz 15 -5.538307 1 Li px + 13 -4.346043 1 Li pz 11 4.277155 1 Li px + 134 3.096806 7 Li pz 74 -2.997768 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.393278D-02 - MO Center= 1.2D+00, 1.7D+00, 1.2D+00, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.421199D-02 + MO Center= 1.0D+00, 1.7D+00, 1.0D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.455339 1 Li s 102 -20.569525 6 Li s - 73 -6.291604 5 Li s 131 -6.317921 7 Li s - 98 -4.776400 6 Li s 10 4.466869 1 Li s - 16 3.962632 1 Li py 103 3.493542 6 Li px - 105 3.441066 6 Li pz 74 2.416356 5 Li px + 14 19.681069 1 Li s 102 -14.525459 6 Li s + 10 4.093816 1 Li s 98 -3.773816 6 Li s + 131 -3.216103 7 Li s 103 2.699917 6 Li px + 105 2.683793 6 Li pz 73 -2.667896 5 Li s + 16 2.131451 1 Li py 150 2.103550 8 H s - Vector 42 Occ=0.000000D+00 E= 3.370924D-03 - MO Center= -4.6D-01, -1.1D+00, 1.1D-02, r^2= 4.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.227987D-03 + MO Center= 2.1D-01, -3.7D-01, 1.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.288789 5 Li s 14 -13.621896 1 Li s - 131 -7.952880 7 Li s 15 -7.758462 1 Li px - 102 5.827920 6 Li s 17 4.710292 1 Li pz - 69 -3.246115 5 Li s 75 -2.767573 5 Li py - 74 -2.427925 5 Li px 53 2.391770 4 H s + 14 18.113769 1 Li s 102 -12.272679 6 Li s + 73 -3.996656 5 Li s 69 3.420195 5 Li s + 127 3.217446 7 Li s 131 -2.901542 7 Li s + 15 2.709328 1 Li px 105 2.305127 6 Li pz + 103 2.205554 6 Li px 17 1.982483 1 Li pz - Vector 43 Occ=0.000000D+00 E= 3.750925D-03 - MO Center= -1.1D-01, -1.5D+00, -4.6D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 4.515933D-03 + MO Center= 2.4D-01, -2.9D+00, 3.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 18.171110 7 Li s 73 -13.213965 5 Li s - 14 -10.778501 1 Li s 17 -9.499259 1 Li pz - 15 6.501712 1 Li px 102 6.421564 6 Li s - 127 -3.244612 7 Li s 33 3.193687 2 H s - 133 -3.008481 7 Li py 134 -2.661676 7 Li pz + 102 15.902093 6 Li s 73 -8.502319 5 Li s + 131 -6.547010 7 Li s 98 -4.673578 6 Li s + 33 3.684540 2 H s 53 3.175601 4 H s + 127 -2.778586 7 Li s 69 -2.483830 5 Li s + 103 -2.487552 6 Li px 105 -2.421001 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.330038D-03 - MO Center= 5.2D-01, -2.4D+00, 4.0D-01, r^2= 3.5D+01 + Vector 44 Occ=0.000000D+00 E= 6.535654D-03 + MO Center= -4.0D-01, -2.2D+00, -5.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.099155 6 Li s 131 -14.145450 7 Li s - 73 -11.420879 5 Li s 14 9.505705 1 Li s - 98 -6.621154 6 Li s 53 3.704853 4 H s - 10 3.604248 1 Li s 33 3.459261 2 H s - 69 -3.217460 5 Li s 127 -3.071153 7 Li s + 131 -21.494341 7 Li s 73 19.680533 5 Li s + 17 11.151319 1 Li pz 15 -10.667234 1 Li px + 53 4.085188 4 H s 33 -3.833570 2 H s + 134 3.597646 7 Li pz 74 -3.314307 5 Li px + 69 -2.811655 5 Li s 127 2.802384 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.176935D-02 - MO Center= 5.0D-02, 9.0D-01, 4.1D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 1.036494D-02 + MO Center= -2.4D-01, 4.7D-01, -3.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.913547 1 Li s 102 -16.015268 6 Li s - 98 4.582770 6 Li s 10 -3.721762 1 Li s - 73 -3.717216 5 Li s 131 -3.523259 7 Li s - 103 3.249029 6 Li px 105 3.062170 6 Li pz - 15 2.440896 1 Li px 17 2.436864 1 Li pz + 102 -17.148320 6 Li s 14 16.191407 1 Li s + 98 6.057594 6 Li s 103 3.240005 6 Li px + 105 3.092669 6 Li pz 53 -2.154302 4 H s + 33 -2.026149 2 H s 15 1.801193 1 Li px + 17 1.684911 1 Li pz 10 -1.332473 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.355521D-02 - MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 4.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.361146D-02 + MO Center= -1.1D+00, -2.5D+00, -1.1D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.707546 7 Li s 73 -3.872177 5 Li s - 105 -1.788592 6 Li pz 103 1.708512 6 Li px - 13 -1.631700 1 Li pz 11 1.573916 1 Li px - 53 -1.512526 4 H s 33 1.486089 2 H s - 132 1.009789 7 Li px 75 0.983688 5 Li py + 53 -2.794053 4 H s 33 2.759729 2 H s + 131 2.738919 7 Li s 73 -2.552127 5 Li s + 105 -2.433503 6 Li pz 103 2.394849 6 Li px + 13 -1.875966 1 Li pz 11 1.824585 1 Li px + 17 1.802350 1 Li pz 15 -1.766684 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.709122D-02 - MO Center= -2.4D-01, -1.3D+00, -1.8D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.753609D-02 + MO Center= -4.9D-01, -6.1D-01, -5.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.537065 5 Li s 131 -7.847928 7 Li s - 33 -6.627223 2 H s 53 6.231350 4 H s - 127 2.783313 7 Li s 69 -2.603984 5 Li s - 14 -2.079394 1 Li s 76 1.916689 5 Li pz - 15 -1.786812 1 Li px 132 -1.727093 7 Li px + 14 38.377626 1 Li s 73 -13.042488 5 Li s + 131 -13.086262 7 Li s 102 -11.402725 6 Li s + 10 -6.027700 1 Li s 15 5.125132 1 Li px + 17 4.751350 1 Li pz 132 -3.203511 7 Li px + 76 -3.063652 5 Li pz 16 2.978593 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.918418D-02 - MO Center= -1.0D+00, -6.9D-01, -9.7D-01, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 1.781157D-02 + MO Center= -3.1D-01, -1.2D+00, -2.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.650817 1 Li s 73 -11.878170 5 Li s - 131 -11.762460 7 Li s 102 -6.508495 6 Li s - 10 -5.242140 1 Li s 15 4.230965 1 Li px - 16 4.123861 1 Li py 17 3.806142 1 Li pz - 132 -2.930276 7 Li px 76 -2.831682 5 Li pz + 33 5.819484 2 H s 53 -5.692178 4 H s + 73 -5.031392 5 Li s 14 3.613473 1 Li s + 127 -3.016024 7 Li s 69 2.964148 5 Li s + 131 2.843325 7 Li s 102 -1.385829 6 Li s + 76 -1.324032 5 Li pz 72 1.199094 5 Li pz - Vector 49 Occ=0.000000D+00 E= 2.690922D-02 - MO Center= -9.7D-02, -1.4D+00, -9.8D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.559830D-02 + MO Center= -9.5D-02, -1.4D+00, -9.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.410340 6 Li s 14 -17.806847 1 Li s - 98 -9.486336 6 Li s 10 4.986457 1 Li s - 131 -4.880237 7 Li s 73 -4.459339 5 Li s - 103 -4.173659 6 Li px 105 -3.995562 6 Li pz - 15 -3.371497 1 Li px 17 -3.254593 1 Li pz + 102 28.783582 6 Li s 14 -15.017727 1 Li s + 98 -9.367428 6 Li s 131 -7.361313 7 Li s + 73 -7.048006 5 Li s 10 6.259241 1 Li s + 103 -4.419419 6 Li px 105 -4.310328 6 Li pz + 15 -3.257572 1 Li px 17 -3.102015 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.846969D-02 - MO Center= -2.4D-01, -7.4D-01, -4.9D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.924252D-02 + MO Center= -3.4D-01, -7.5D-01, -6.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.964797 6 Li pz 101 -1.952588 6 Li pz - 103 -1.880956 6 Li px 99 1.789357 6 Li px - 72 -1.467221 5 Li pz 74 1.439230 5 Li px - 134 -1.417163 7 Li pz 69 -1.332583 5 Li s - 128 1.317318 7 Li px 15 1.074537 1 Li px + 73 5.353934 5 Li s 131 -4.885794 7 Li s + 17 3.554691 1 Li pz 15 -3.255031 1 Li px + 74 -2.247235 5 Li px 134 2.097854 7 Li pz + 101 1.899448 6 Li pz 103 1.780735 6 Li px + 99 -1.693269 6 Li px 72 1.650414 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.185689D-02 - MO Center= -3.2D-01, -6.2D-01, -3.8D-01, r^2= 3.2D+01 + Vector 51 Occ=0.000000D+00 E= 2.959104D-02 + MO Center= -3.9D-01, -8.8D-01, -2.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.415256 1 Li s 73 -5.441576 5 Li s - 131 -4.705802 7 Li s 98 4.521515 6 Li s - 10 -2.210296 1 Li s 127 -1.983487 7 Li s - 100 1.887760 6 Li py 69 -1.805132 5 Li s - 128 -1.759297 7 Li px 102 1.747143 6 Li s + 98 3.777818 6 Li s 131 -3.362871 7 Li s + 102 3.306897 6 Li s 73 -2.618772 5 Li s + 14 2.321431 1 Li s 100 1.758386 6 Li py + 128 -1.703627 7 Li px 72 -1.416381 5 Li pz + 127 -1.353899 7 Li s 43 1.178763 3 H s - Vector 52 Occ=0.000000D+00 E= 3.891889D-02 - MO Center= -5.7D-01, -6.1D-01, -5.0D-01, r^2= 4.1D+01 + Vector 52 Occ=0.000000D+00 E= 4.016043D-02 + MO Center= -5.7D-01, -7.1D-01, -4.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.299206 7 Li s 73 30.770917 5 Li s - 17 11.386216 1 Li pz 15 -10.778362 1 Li px - 69 -4.597939 5 Li s 127 4.528466 7 Li s - 132 -4.481237 7 Li px 134 4.407188 7 Li pz - 76 4.346401 5 Li pz 74 -3.990130 5 Li px + 131 -37.557246 7 Li s 73 36.401980 5 Li s + 17 14.279038 1 Li pz 15 -13.813887 1 Li px + 134 5.566587 7 Li pz 127 5.378109 7 Li s + 69 -5.330295 5 Li s 74 -5.239541 5 Li px + 132 -4.897969 7 Li px 76 4.833263 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.177148D-02 - MO Center= -6.6D-01, -2.4D+00, -8.1D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.182630D-02 + MO Center= -8.5D-01, -2.4D+00, -9.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.361437 1 Li s 73 -15.364414 5 Li s - 102 -13.531965 6 Li s 131 -12.751058 7 Li s - 10 -4.778340 1 Li s 15 3.469604 1 Li px - 53 3.379486 4 H s 16 3.138449 1 Li py - 33 2.996085 2 H s 74 3.001202 5 Li px + 14 35.496836 1 Li s 73 -14.239775 5 Li s + 131 -12.021077 7 Li s 102 -8.794786 6 Li s + 10 -3.737338 1 Li s 74 2.966804 5 Li px + 15 2.815282 1 Li px 98 -2.722816 6 Li s + 134 2.686778 7 Li pz 76 -2.235219 5 Li pz - Vector 54 Occ=0.000000D+00 E= 4.899370D-02 - MO Center= -1.1D+00, -7.5D-01, -1.1D+00, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 4.660786D-02 + MO Center= -1.2D+00, -6.5D-01, -1.2D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.144334 1 Li s 73 -8.366569 5 Li s - 10 -7.724449 1 Li s 131 -7.239367 7 Li s - 102 6.830931 6 Li s 98 -3.760957 6 Li s - 69 3.706004 5 Li s 127 3.426166 7 Li s - 12 -3.111319 1 Li py 16 2.750309 1 Li py + 14 18.036264 1 Li s 73 -12.419846 5 Li s + 131 -12.299076 7 Li s 102 7.092875 6 Li s + 10 -7.046124 1 Li s 98 -3.942439 6 Li s + 16 3.374560 1 Li py 69 3.377385 5 Li s + 127 3.250365 7 Li s 74 2.836303 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.430025D-02 - MO Center= 3.4D-02, -1.6D+00, 8.3D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.525581D-02 + MO Center= 1.0D-01, -1.1D+00, 1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.151418 1 Li s 33 -7.646847 2 H s - 53 -7.584519 4 H s 131 -7.470492 7 Li s - 10 -6.567130 1 Li s 73 -6.452852 5 Li s - 98 5.563102 6 Li s 127 4.601209 7 Li s - 69 4.133339 5 Li s 6 1.825554 1 Li s + 53 5.610983 4 H s 33 -4.872243 2 H s + 131 -3.389296 7 Li s 127 3.325770 7 Li s + 69 -3.278813 5 Li s 73 2.766334 5 Li s + 128 1.539037 7 Li px 72 -1.521683 5 Li pz + 132 -1.339080 7 Li px 52 -1.323011 4 H s - Vector 56 Occ=0.000000D+00 E= 5.606205D-02 - MO Center= 1.8D-02, -6.4D-01, 3.0D-02, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 5.568111D-02 + MO Center= 1.5D-01, -1.7D+00, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.962835 7 Li s 73 9.703262 5 Li s - 53 5.249413 4 H s 127 4.423490 7 Li s - 69 -4.319110 5 Li s 33 -4.203001 2 H s - 15 -2.643435 1 Li px 17 2.577705 1 Li pz - 132 -2.217043 7 Li px 76 2.199829 5 Li pz + 14 9.940679 1 Li s 53 -8.833991 4 H s + 33 -8.719094 2 H s 98 6.483923 6 Li s + 131 -5.840355 7 Li s 10 -5.376182 1 Li s + 73 -5.138762 5 Li s 127 4.514631 7 Li s + 69 4.246643 5 Li s 99 -1.950603 6 Li px - Vector 57 Occ=0.000000D+00 E= 7.666417D-02 - MO Center= -9.5D-01, -1.3D+00, -4.9D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.563511D-02 + MO Center= -9.0D-01, -1.4D+00, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.535310 6 Li s 53 6.492291 4 H s - 33 5.977001 2 H s 10 -5.645002 1 Li s - 14 -5.163173 1 Li s 13 -4.205614 1 Li pz - 69 -4.094158 5 Li s 131 -3.733033 7 Li s - 73 1.881588 5 Li s 9 1.558681 1 Li pz + 53 -7.063870 4 H s 10 6.781294 1 Li s + 33 -6.785979 2 H s 102 -5.251970 6 Li s + 13 3.088217 1 Li pz 131 2.475288 7 Li s + 69 2.283141 5 Li s 11 2.239133 1 Li px + 94 1.529559 6 Li s 14 1.335787 1 Li s - Vector 58 Occ=0.000000D+00 E= 7.703605D-02 - MO Center= -5.6D-01, -1.3D+00, -1.0D+00, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.660526D-02 + MO Center= -7.4D-01, -1.2D+00, -9.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.618034 5 Li s 127 5.510686 7 Li s - 131 -5.235313 7 Li s 11 4.728175 1 Li px - 69 -3.867625 5 Li s 102 -3.728378 6 Li s - 33 -3.581381 2 H s 17 3.133405 1 Li pz - 15 -3.022810 1 Li px 10 2.992896 1 Li s + 73 8.015629 5 Li s 131 -7.800855 7 Li s + 127 6.053599 7 Li s 69 -5.772552 5 Li s + 11 4.570634 1 Li px 13 -4.070670 1 Li pz + 15 -3.828686 1 Li px 17 3.812414 1 Li pz + 70 2.330091 5 Li px 130 -2.268550 7 Li pz - Vector 59 Occ=0.000000D+00 E= 8.103474D-02 - MO Center= 5.0D-01, 3.2D+00, 5.0D-01, r^2= 1.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.370652D-02 + MO Center= 5.5D-01, 3.2D+00, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.017187 6 Li s 131 -5.401486 7 Li s - 73 -5.328034 5 Li s 14 -4.877530 1 Li s - 150 -4.884500 8 H s 43 4.619223 3 H s - 149 2.630588 8 H s 103 -2.600176 6 Li px - 42 -2.576147 3 H s 105 -2.546725 6 Li pz + 102 16.560284 6 Li s 14 -6.861023 1 Li s + 73 -4.802792 5 Li s 150 -4.538985 8 H s + 131 -4.400037 7 Li s 43 4.244525 3 H s + 103 -2.751198 6 Li px 105 -2.722794 6 Li pz + 149 2.550285 8 H s 42 -2.460513 3 H s - Vector 60 Occ=0.000000D+00 E= 9.252882D-02 - MO Center= 1.5D-01, -6.1D-01, 1.4D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.265142D-02 + MO Center= 1.6D-01, -2.7D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.167207 1 Li s 98 -6.376181 6 Li s - 10 4.093705 1 Li s 131 -3.595945 7 Li s - 102 -3.459431 6 Li s 73 -3.368780 5 Li s - 33 2.537573 2 H s 53 2.450337 4 H s - 101 2.104544 6 Li pz 99 2.072314 6 Li px + 14 9.553578 1 Li s 98 -5.456833 6 Li s + 102 -5.373647 6 Li s 10 4.177566 1 Li s + 43 -2.233319 3 H s 150 2.068536 8 H s + 33 1.938925 2 H s 99 1.935122 6 Li px + 101 1.913370 6 Li pz 131 -1.918824 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.081562D-01 - MO Center= -6.1D-01, -7.6D-01, -5.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.011051D-01 + MO Center= -4.6D-01, -9.4D-01, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.940972 5 Li s 131 -1.924088 7 Li s - 33 1.582601 2 H s 53 -1.441383 4 H s - 52 0.998285 4 H s 32 -0.987789 2 H s - 11 0.981515 1 Li px 13 -0.973255 1 Li pz - 15 -0.776280 1 Li px 17 0.760055 1 Li pz + 53 -2.106096 4 H s 33 2.048067 2 H s + 73 1.935911 5 Li s 131 -1.830868 7 Li s + 52 1.033666 4 H s 32 -0.992485 2 H s + 13 -0.875588 1 Li pz 11 0.815493 1 Li px + 15 -0.733279 1 Li px 17 0.613573 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.194240D-01 - MO Center= -1.8D-01, -1.1D+00, -2.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.226633D-01 + MO Center= -1.6D-01, -1.2D+00, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.203936 1 Li s 53 3.364653 4 H s - 33 2.725247 2 H s 102 -2.391957 6 Li s - 69 -1.131320 5 Li s 127 -1.102983 7 Li s - 94 -1.001901 6 Li s 10 -0.878017 1 Li s - 15 0.831896 1 Li px 43 -0.830535 3 H s + 53 3.929435 4 H s 14 3.512546 1 Li s + 33 3.401185 2 H s 10 -1.964396 1 Li s + 102 -1.526940 6 Li s 94 -1.247518 6 Li s + 69 -1.045867 5 Li s 131 -0.971482 7 Li s + 97 0.855678 6 Li pz 17 0.834812 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.301228D-01 - MO Center= -3.0D-02, -1.1D+00, -1.6D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.293037D-01 + MO Center= -7.6D-01, -9.9D-01, -7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.012134 2 H s 53 -4.381487 4 H s - 13 -1.478031 1 Li pz 11 1.376084 1 Li px - 95 0.628035 6 Li px 85 -0.621421 5 Li dxz - 124 -0.615356 7 Li px 123 -0.608712 7 Li s - 52 0.597332 4 H s 101 -0.580804 6 Li pz + 131 -4.269591 7 Li s 73 4.187012 5 Li s + 127 2.933404 7 Li s 69 -2.885328 5 Li s + 13 -2.250152 1 Li pz 11 2.228381 1 Li px + 15 -2.115918 1 Li px 17 2.120044 1 Li pz + 53 1.653793 4 H s 33 -1.630784 2 H s - Vector 64 Occ=0.000000D+00 E= 1.415619D-01 - MO Center= -4.2D-01, -1.0D+00, -6.1D-01, r^2= 1.4D+01 + Vector 64 Occ=0.000000D+00 E= 1.338599D-01 + MO Center= 2.1D-02, -1.4D+00, -7.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.194681 1 Li s 98 -2.093691 6 Li s - 33 1.882096 2 H s 53 1.570555 4 H s - 127 -1.436487 7 Li s 69 -1.058914 5 Li s - 102 -1.015715 6 Li s 6 -0.965674 1 Li s - 99 0.828867 6 Li px 101 0.819961 6 Li pz + 33 6.096688 2 H s 53 -5.974452 4 H s + 131 1.845920 7 Li s 73 -1.754239 5 Li s + 97 -1.005353 6 Li pz 95 0.999488 6 Li px + 123 -0.988160 7 Li s 65 0.956862 5 Li s + 124 -0.932540 7 Li px 68 0.899592 5 Li pz - Vector 65 Occ=0.000000D+00 E= 1.446143D-01 - MO Center= -7.8D-01, -8.4D-01, -4.8D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.406658D-01 + MO Center= -5.3D-01, -1.1D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.091420 7 Li s 73 4.062721 5 Li s - 53 3.818136 4 H s 33 -3.262415 2 H s - 17 1.839047 1 Li pz 15 -1.794206 1 Li px - 69 -1.674621 5 Li s 127 1.393125 7 Li s - 65 -0.856614 5 Li s 11 0.836832 1 Li px + 14 2.032169 1 Li s 53 1.915022 4 H s + 98 -1.683773 6 Li s 33 1.557379 2 H s + 102 -1.344400 6 Li s 69 -0.824094 5 Li s + 127 -0.766477 7 Li s 6 -0.754155 1 Li s + 7 -0.756402 1 Li px 9 -0.745544 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.642025D-01 - MO Center= -5.5D-01, -8.0D-01, -4.9D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.588038D-01 + MO Center= -5.6D-01, -9.2D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.938629 1 Li s 98 -3.457589 6 Li s - 33 2.661441 2 H s 53 2.489961 4 H s - 127 -1.453562 7 Li s 69 -1.403845 5 Li s - 145 1.091930 7 Li dyz 12 1.074391 1 Li py - 84 1.067213 5 Li dxy 102 1.067724 6 Li s + 98 2.885212 6 Li s 10 -2.607650 1 Li s + 53 -2.558243 4 H s 33 -2.516493 2 H s + 84 -1.109894 5 Li dxy 145 -1.110848 7 Li dyz + 127 1.069979 7 Li s 69 1.061459 5 Li s + 14 0.835008 1 Li s 12 -0.717579 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.765939D-01 - MO Center= 2.0D-01, -9.8D-01, 1.8D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.804748D-01 + MO Center= 1.5D-01, -1.1D+00, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.947107 5 Li dyz 53 0.917530 4 H s - 116 0.913945 6 Li dyz 142 -0.908565 7 Li dxy - 113 -0.886174 6 Li dxy 33 -0.770768 2 H s - 84 0.664468 5 Li dxy 32 -0.594360 2 H s - 145 -0.589498 7 Li dyz 52 0.555567 4 H s + 87 0.988370 5 Li dyz 142 -0.965326 7 Li dxy + 53 0.939773 4 H s 116 0.929447 6 Li dyz + 113 -0.897366 6 Li dxy 33 -0.881519 2 H s + 32 -0.717012 2 H s 52 0.711804 4 H s + 84 0.533739 5 Li dxy 145 -0.515521 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.929203D-01 - MO Center= -2.9D-01, -7.5D-01, -2.5D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.836787D-01 + MO Center= -3.3D-01, -8.9D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.090421 6 Li s 14 -3.941303 1 Li s - 10 2.867768 1 Li s 98 -1.904826 6 Li s - 33 1.005149 2 H s 53 0.998377 4 H s - 103 -0.889959 6 Li px 105 -0.878376 6 Li pz - 6 -0.860370 1 Li s 142 -0.859382 7 Li dxy + 14 4.869340 1 Li s 102 -4.405529 6 Li s + 10 -2.659072 1 Li s 98 1.951257 6 Li s + 53 -1.080613 4 H s 33 -1.002210 2 H s + 6 0.940427 1 Li s 17 0.844071 1 Li pz + 15 0.834785 1 Li px 142 0.832817 7 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.108450D-01 - MO Center= 7.2D-02, -1.3D+00, 9.2D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.090627D-01 + MO Center= 4.7D-02, -1.4D+00, 1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.331277 1 Li s 53 3.792146 4 H s - 33 3.480267 2 H s 127 -3.418163 7 Li s - 69 -3.354230 5 Li s 10 2.716453 1 Li s - 131 -1.875919 7 Li s 73 -1.684097 5 Li s - 94 -1.413345 6 Li s 114 1.358777 6 Li dxz + 53 3.421825 4 H s 69 -3.206851 5 Li s + 33 3.158255 2 H s 127 -3.162473 7 Li s + 10 2.405809 1 Li s 14 1.654149 1 Li s + 94 -1.506903 6 Li s 72 -1.217149 5 Li pz + 128 -1.188827 7 Li px 114 1.138264 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.216173D-01 - MO Center= 4.4D-01, -1.2D+00, 3.3D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.232934D-01 + MO Center= 4.7D-01, -1.3D+00, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.045916 1 Li s 98 -6.042059 6 Li s - 33 3.745039 2 H s 73 -3.725678 5 Li s - 131 -2.789833 7 Li s 53 2.436872 4 H s - 99 1.539965 6 Li px 101 1.329306 6 Li pz - 114 1.112203 6 Li dxz 115 1.072788 6 Li dyy + 14 6.052751 1 Li s 98 -5.644565 6 Li s + 73 -3.541399 5 Li s 131 -3.504335 7 Li s + 33 2.646034 2 H s 53 2.435667 4 H s + 102 1.316130 6 Li s 99 1.274055 6 Li px + 101 1.234024 6 Li pz 115 1.204353 6 Li dyy - Vector 71 Occ=0.000000D+00 E= 2.232150D-01 - MO Center= -4.4D-01, -1.3D+00, -4.5D-01, r^2= 1.6D+01 + Vector 71 Occ=0.000000D+00 E= 2.285465D-01 + MO Center= -8.3D-01, -1.3D+00, -5.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.091514 2 H s 53 -3.033041 4 H s - 131 2.984792 7 Li s 73 -2.338844 5 Li s - 17 -1.707433 1 Li pz 15 1.546674 1 Li px - 9 -1.111102 1 Li pz 69 -1.115152 5 Li s - 145 1.045579 7 Li dyz 84 -1.030318 5 Li dxy + 33 8.133145 2 H s 98 -6.104643 6 Li s + 53 5.147022 4 H s 73 -2.875741 5 Li s + 6 -1.923341 1 Li s 99 1.761032 6 Li px + 102 1.549296 6 Li s 94 -1.445077 6 Li s + 9 -1.417988 1 Li pz 17 -1.336337 1 Li pz - Vector 72 Occ=0.000000D+00 E= 2.394825D-01 - MO Center= -3.4D-01, -1.2D+00, -3.6D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.290585D-01 + MO Center= -8.1D-02, -1.3D+00, -8.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.293678 4 H s 33 6.006723 2 H s - 98 -5.695563 6 Li s 14 3.651125 1 Li s - 6 -2.253685 1 Li s 101 1.394525 6 Li pz - 131 -1.371811 7 Li s 99 1.332724 6 Li px - 7 -1.300057 1 Li px 9 -1.196200 1 Li pz + 53 6.952986 4 H s 98 -4.206155 6 Li s + 131 -3.622803 7 Li s 73 2.104622 5 Li s + 33 2.049941 2 H s 15 -1.832019 1 Li px + 17 1.751917 1 Li pz 101 1.564321 6 Li pz + 7 -1.442223 1 Li px 6 -1.287212 1 Li s - Vector 73 Occ=0.000000D+00 E= 2.462011D-01 - MO Center= -4.0D-02, -1.3D+00, -5.4D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.453028D-01 + MO Center= -1.1D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.287658 4 H s 33 -2.695918 2 H s - 69 -2.219382 5 Li s 127 2.164378 7 Li s - 131 -2.136991 7 Li s 52 2.107844 4 H s - 32 -1.829358 2 H s 73 1.526794 5 Li s - 97 1.093182 6 Li pz 68 -1.004698 5 Li pz + 53 -3.977613 4 H s 33 3.635823 2 H s + 52 -2.497056 4 H s 32 2.300650 2 H s + 69 2.258070 5 Li s 127 -2.217546 7 Li s + 97 -1.323462 6 Li pz 68 1.281004 5 Li pz + 131 1.284895 7 Li s 124 -1.206057 7 Li px - Vector 74 Occ=0.000000D+00 E= 2.559698D-01 - MO Center= -7.4D-01, -1.2D+00, -8.0D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.522386D-01 + MO Center= -7.7D-01, -1.2D+00, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.224490 1 Li dzz 24 1.202928 1 Li dxx - 52 -1.128258 4 H s 32 0.951575 2 H s - 127 0.926116 7 Li s 69 -0.905563 5 Li s - 53 0.778516 4 H s 72 -0.645818 5 Li pz - 83 0.636377 5 Li dxx 128 0.635211 7 Li px + 32 1.313937 2 H s 52 -1.301878 4 H s + 24 1.087592 1 Li dxx 29 -1.089401 1 Li dzz + 69 -0.911065 5 Li s 127 0.883064 7 Li s + 72 -0.694861 5 Li pz 28 0.689542 1 Li dyz + 128 0.676571 7 Li px 25 -0.645609 1 Li dxy - Vector 75 Occ=0.000000D+00 E= 2.684943D-01 - MO Center= -3.0D-01, -1.2D+00, -3.1D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.612555D-01 + MO Center= -2.4D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.906243 1 Li s 102 -4.987427 6 Li s - 10 1.553124 1 Li s 73 -1.464129 5 Li s - 131 -1.460719 7 Li s 33 -1.427158 2 H s - 53 -1.347365 4 H s 25 1.308192 1 Li dxy - 28 1.293885 1 Li dyz 113 1.257680 6 Li dxy + 14 7.629369 1 Li s 102 -5.097877 6 Li s + 25 1.490785 1 Li dxy 32 1.492538 2 H s + 28 1.460418 1 Li dyz 52 1.431055 4 H s + 116 1.330530 6 Li dyz 113 1.319868 6 Li dxy + 73 -1.198908 5 Li s 131 -1.195514 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.854703D-01 - MO Center= 2.8D-01, -9.4D-01, 3.8D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.846435D-01 + MO Center= 3.9D-01, -1.1D+00, 4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.004508 6 Li s 102 -4.795986 6 Li s - 32 -4.082008 2 H s 33 -3.949536 2 H s - 73 3.860525 5 Li s 52 -3.802674 4 H s - 53 -3.808145 4 H s 95 -3.416749 6 Li px - 97 -3.421309 6 Li pz 131 3.296918 7 Li s + 102 6.478388 6 Li s 94 -5.538246 6 Li s + 97 3.826658 6 Li pz 95 3.780141 6 Li px + 52 3.746537 4 H s 32 3.679326 2 H s + 53 3.587203 4 H s 33 3.492445 2 H s + 123 -2.530510 7 Li s 14 -2.450449 1 Li s - Vector 77 Occ=0.000000D+00 E= 3.021692D-01 - MO Center= -1.0D-01, -1.2D+00, -6.2D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.984263D-01 + MO Center= -2.8D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.053164 1 Li s 102 -10.411152 6 Li s - 10 -6.313977 1 Li s 6 -3.911426 1 Li s - 7 -3.687575 1 Li px 9 -3.610702 1 Li pz - 94 3.567175 6 Li s 98 3.438466 6 Li s - 97 -3.326791 6 Li pz 73 -3.279863 5 Li s + 14 17.094456 1 Li s 102 -10.517748 6 Li s + 10 -6.387481 1 Li s 6 -4.244024 1 Li s + 7 -3.922238 1 Li px 9 -3.815652 1 Li pz + 73 -3.370255 5 Li s 98 3.185120 6 Li s + 97 -3.111703 6 Li pz 94 3.036791 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.124842D-01 - MO Center= -2.3D-01, -1.1D+00, -1.2D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.074033D-01 + MO Center= -1.9D-01, -1.3D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.271691 7 Li s 73 -6.144404 5 Li s - 53 -5.928856 4 H s 52 -5.542874 4 H s - 33 5.366193 2 H s 32 5.235375 2 H s - 95 3.151392 6 Li px 123 -3.070512 7 Li s - 124 -3.007057 7 Li px 68 2.952785 5 Li pz + 53 6.371559 4 H s 33 -5.898981 2 H s + 131 -5.657872 7 Li s 52 5.611757 4 H s + 32 -5.401851 2 H s 73 4.970715 5 Li s + 95 -3.309017 6 Li px 97 3.140575 6 Li pz + 68 -3.005906 5 Li pz 124 3.003981 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.409046D-01 - MO Center= -2.7D-01, -6.8D-01, -2.0D-01, r^2= 1.7D+01 + Vector 79 Occ=0.000000D+00 E= 3.265302D-01 + MO Center= -7.7D-01, -1.1D+00, -8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.418672 6 Li s 131 -3.802965 7 Li s - 10 -3.745118 1 Li s 73 -3.469093 5 Li s - 65 2.869950 5 Li s 123 2.879859 7 Li s - 26 2.824637 1 Li dxz 127 2.302251 7 Li s - 69 2.142729 5 Li s 94 -1.733598 6 Li s + 73 3.723934 5 Li s 131 -3.590843 7 Li s + 17 1.717473 1 Li pz 15 -1.705136 1 Li px + 69 -1.613124 5 Li s 9 -1.569849 1 Li pz + 7 1.548121 1 Li px 127 1.528403 7 Li s + 28 -1.427165 1 Li dyz 25 1.403550 1 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.444136D-01 - MO Center= -6.9D-01, -1.1D+00, -8.5D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.437917D-01 + MO Center= -1.3D-01, 6.4D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.585328 5 Li s 131 -2.726706 7 Li s - 69 -1.858767 5 Li s 28 -1.701240 1 Li dyz - 25 1.690381 1 Li dxy 9 -1.670402 1 Li pz - 7 1.517826 1 Li px 17 1.462453 1 Li pz - 15 -1.398140 1 Li px 32 1.380042 2 H s + 102 6.859328 6 Li s 131 -3.955006 7 Li s + 73 -3.811445 5 Li s 10 -3.406547 1 Li s + 65 2.400579 5 Li s 123 2.398372 7 Li s + 26 2.346602 1 Li dxz 95 1.761063 6 Li px + 97 1.652979 6 Li pz 94 -1.491374 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.528275D-01 - MO Center= 2.4D-02, 1.7D+00, 3.9D-02, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.470637D-01 + MO Center= -2.5D-01, 6.7D-01, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.408857 1 Li s 102 -4.939987 6 Li s - 131 -3.016487 7 Li s 73 -2.927851 5 Li s - 6 -2.833111 1 Li s 98 2.353080 6 Li s - 10 -2.050900 1 Li s 53 -2.023776 4 H s - 33 -1.960268 2 H s 127 1.467847 7 Li s + 14 10.445297 1 Li s 131 -4.931593 7 Li s + 73 -4.695350 5 Li s 10 -2.982120 1 Li s + 6 -2.512815 1 Li s 53 -2.509953 4 H s + 127 2.439005 7 Li s 69 2.425319 5 Li s + 33 -2.280936 2 H s 123 2.268196 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.651992D-01 - MO Center= -6.7D-01, 1.4D-01, -2.9D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.633465D-01 + MO Center= -5.6D-01, -4.9D-01, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 2.112518 7 Li s 65 1.830087 5 Li s - 6 1.329423 1 Li s 10 1.238749 1 Li s - 33 1.242316 2 H s 14 -1.202894 1 Li s - 102 1.179389 6 Li s 98 -1.136381 6 Li s - 144 -1.053088 7 Li dyy 131 -0.995543 7 Li s + 14 -1.952917 1 Li s 33 1.894928 2 H s + 6 1.864550 1 Li s 53 1.850245 4 H s + 10 1.818254 1 Li s 123 1.337045 7 Li s + 98 -1.298857 6 Li s 65 1.271888 5 Li s + 102 1.265808 6 Li s 27 -1.092979 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.750080D-01 - MO Center= -1.9D-01, -3.8D-01, -5.0D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.784001D-01 + MO Center= -3.7D-01, -7.1D-01, -1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.335487 7 Li s 73 10.039574 5 Li s - 17 3.316945 1 Li pz 15 -3.081356 1 Li px - 65 -2.916974 5 Li s 123 2.560468 7 Li s - 53 -2.404447 4 H s 33 2.237049 2 H s - 132 -1.650355 7 Li px 9 -1.599448 1 Li pz + 131 -11.991163 7 Li s 73 11.465195 5 Li s + 17 4.240372 1 Li pz 15 -4.018924 1 Li px + 65 -3.023493 5 Li s 123 2.985225 7 Li s + 53 -2.700516 4 H s 33 2.533291 2 H s + 86 1.750963 5 Li dyy 132 -1.726207 7 Li px - Vector 84 Occ=0.000000D+00 E= 3.847126D-01 - MO Center= 3.4D-01, -8.5D-01, -4.7D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.827412D-01 + MO Center= -4.6D-04, -1.2D+00, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.233588 1 Li s 73 -3.496892 5 Li s - 131 -3.499208 7 Li s 102 -3.152791 6 Li s - 94 -1.534574 6 Li s 52 1.475347 4 H s - 98 -1.471188 6 Li s 32 1.085809 2 H s - 16 1.058059 1 Li py 66 -1.043592 5 Li px + 14 10.551102 1 Li s 73 -5.047827 5 Li s + 131 -3.631703 7 Li s 94 -2.643393 6 Li s + 98 -1.954933 6 Li s 102 -1.733796 6 Li s + 112 1.347361 6 Li dxx 115 1.313473 6 Li dyy + 117 1.307231 6 Li dzz 66 -1.097623 5 Li px - Vector 85 Occ=0.000000D+00 E= 3.862004D-01 - MO Center= -3.9D-01, -9.1D-01, 2.5D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.890872D-01 + MO Center= 2.0D-02, -1.1D+00, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.202841 1 Li s 73 -2.401097 5 Li s - 33 -1.456786 2 H s 53 1.246953 4 H s - 102 -0.866123 6 Li s 126 -0.852602 7 Li pz - 88 -0.724871 5 Li dzz 65 0.718958 5 Li s - 15 0.666144 1 Li px 112 0.654716 6 Li dxx + 73 2.308833 5 Li s 33 1.959862 2 H s + 131 -1.903546 7 Li s 53 -1.782903 4 H s + 17 0.784426 1 Li pz 15 -0.771891 1 Li px + 88 0.660129 5 Li dzz 141 -0.655376 7 Li dxx + 31 0.595937 2 H s 112 -0.595008 6 Li dxx - Vector 86 Occ=0.000000D+00 E= 3.938526D-01 - MO Center= -5.0D-01, -9.1D-01, 7.9D-02, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.921863D-01 + MO Center= -3.2D-01, -1.3D+00, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.784068 7 Li s 14 2.747085 1 Li s - 33 -2.149824 2 H s 7 -1.894226 1 Li px - 53 -1.871656 4 H s 94 -1.795970 6 Li s - 102 1.786071 6 Li s 117 1.717599 6 Li dzz - 112 1.545568 6 Li dxx 73 -1.512008 5 Li s + 102 3.427824 6 Li s 53 -2.751176 4 H s + 33 -2.466440 2 H s 94 -1.491218 6 Li s + 14 -1.389802 1 Li s 115 1.337354 6 Li dyy + 117 1.309541 6 Li dzz 112 1.250352 6 Li dxx + 131 -1.217413 7 Li s 127 1.171666 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.947334D-01 - MO Center= -4.1D-02, -8.5D-01, -3.8D-01, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.956444D-01 + MO Center= 3.7D-01, 3.7D-01, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.559292 5 Li s 14 -2.271257 1 Li s - 53 2.081906 4 H s 102 -1.887052 6 Li s - 9 1.834048 1 Li pz 94 1.724402 6 Li s - 112 -1.601972 6 Li dxx 117 -1.510687 6 Li dzz - 33 1.439659 2 H s 95 1.431070 6 Li px + 14 1.903363 1 Li s 94 -1.839396 6 Li s + 102 1.636623 6 Li s 73 -1.594136 5 Li s + 131 -1.560421 7 Li s 98 -1.394606 6 Li s + 115 1.184774 6 Li dyy 117 1.142071 6 Li dzz + 112 1.126563 6 Li dxx 96 0.922183 6 Li py - Vector 88 Occ=0.000000D+00 E= 3.995065D-01 - MO Center= 1.2D-01, -2.0D-01, -1.3D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.984088D-01 + MO Center= -2.6D-01, -6.8D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.852656 1 Li s 98 -1.903419 6 Li s - 53 1.847189 4 H s 33 1.820506 2 H s - 94 -1.599894 6 Li s 73 -1.365759 5 Li s - 131 -1.286541 7 Li s 102 -0.970269 6 Li s - 96 0.923782 6 Li py 66 -0.743194 5 Li px + 125 -0.795755 7 Li py 97 -0.790898 6 Li pz + 67 0.745256 5 Li py 66 -0.711825 5 Li px + 95 0.698404 6 Li px 33 -0.694158 2 H s + 121 0.655878 7 Li py 32 0.648863 2 H s + 52 -0.648900 4 H s 126 0.652070 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.058473D-01 - MO Center= -5.0D-02, -1.1D+00, 5.2D-02, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.038054D-01 + MO Center= -8.8D-02, -1.2D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.758889 1 Li s 102 -3.860468 6 Li s - 6 -1.896156 1 Li s 10 -1.691181 1 Li s - 73 -1.464544 5 Li s 131 -1.333229 7 Li s - 98 1.302844 6 Li s 33 -1.281769 2 H s - 95 -1.285619 6 Li px 9 -1.273186 1 Li pz + 14 2.817607 1 Li s 102 -2.385558 6 Li s + 53 -2.138884 4 H s 33 -1.979565 2 H s + 98 1.624838 6 Li s 6 -1.554457 1 Li s + 26 -1.411791 1 Li dxz 95 -1.367780 6 Li px + 97 -1.341321 6 Li pz 9 -1.302001 1 Li pz - Vector 90 Occ=0.000000D+00 E= 4.210360D-01 - MO Center= -6.3D-01, -9.6D-01, -9.1D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.225157D-01 + MO Center= -5.9D-01, -1.1D+00, -7.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.174730 1 Li pz 33 2.176230 2 H s - 53 -2.158384 4 H s 7 -1.753339 1 Li px - 83 1.651681 5 Li dxx 66 -1.612811 5 Li px - 126 1.614372 7 Li pz 95 1.602431 6 Li px - 146 -1.606355 7 Li dzz 65 -1.416591 5 Li s + 53 -2.087175 4 H s 33 1.979058 2 H s + 32 1.940726 2 H s 52 -1.927464 4 H s + 95 1.889739 6 Li px 97 -1.782492 6 Li pz + 66 -1.610222 5 Li px 126 1.613014 7 Li pz + 9 1.483458 1 Li pz 83 1.324644 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.281308D-01 - MO Center= -2.0D-02, -1.4D+00, 1.1D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.268391D-01 + MO Center= 1.2D-01, -1.5D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.865025 1 Li dxz 14 -3.157814 1 Li s - 97 2.823724 6 Li pz 7 2.755881 1 Li px - 6 2.689808 1 Li s 95 2.586128 6 Li px - 114 -2.438597 6 Li dxz 9 2.268032 1 Li pz - 117 -2.125038 6 Li dzz 112 -2.020217 6 Li dxx + 26 3.415425 1 Li dxz 97 2.781295 6 Li pz + 95 2.603177 6 Li px 7 2.401340 1 Li px + 114 -2.400409 6 Li dxz 9 2.284139 1 Li pz + 117 -2.157016 6 Li dzz 6 2.137773 1 Li s + 112 -2.091274 6 Li dxx 102 -1.918586 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.453344D-01 - MO Center= -8.1D-01, -1.8D+00, -8.2D-01, r^2= 6.6D+00 + Vector 92 Occ=0.000000D+00 E= 4.419073D-01 + MO Center= -9.2D-01, -1.5D+00, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.119623 1 Li s 73 -2.334982 5 Li s - 131 -2.240615 7 Li s 8 -1.744074 1 Li py - 52 -1.744693 4 H s 7 1.509358 1 Li px - 32 -1.501193 2 H s 26 1.490648 1 Li dxz - 102 -1.369791 6 Li s 9 1.165862 1 Li pz + 14 3.607362 1 Li s 8 -1.916414 1 Li py + 26 1.857861 1 Li dxz 53 -1.362457 4 H s + 33 -1.260975 2 H s 73 -1.250004 5 Li s + 4 1.189835 1 Li py 131 -1.193970 7 Li s + 12 1.173845 1 Li py 102 -1.135906 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.611902D-01 - MO Center= -4.3D-01, -1.3D+00, -3.7D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.645902D-01 + MO Center= -5.7D-01, -1.0D+00, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 6.129092 4 H s 32 3.868323 2 H s - 53 2.844310 4 H s 33 2.524868 2 H s - 98 -2.486642 6 Li s 124 -2.461338 7 Li px - 102 2.296193 6 Li s 141 -2.225055 7 Li dxx - 7 -2.073069 1 Li px 97 1.984660 6 Li pz + 52 4.915061 4 H s 32 4.644661 2 H s + 53 4.586686 4 H s 33 4.291292 2 H s + 98 -3.341679 6 Li s 124 -2.828304 7 Li px + 26 -2.705515 1 Li dxz 68 -2.656984 5 Li pz + 141 -2.428301 7 Li dxx 88 -2.269557 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.633435D-01 - MO Center= -2.5D-01, -7.3D-01, -1.1D-01, r^2= 1.4D+01 + Vector 94 Occ=0.000000D+00 E= 4.646301D-01 + MO Center= 5.2D-01, 3.5D+00, 4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.101875 2 H s 9 -4.230714 1 Li pz - 52 -3.485337 4 H s 7 3.455279 1 Li px - 95 2.275060 6 Li px 13 2.022825 1 Li pz - 69 1.968095 5 Li s 127 -1.965011 7 Li s - 65 1.886802 5 Li s 97 -1.858803 6 Li pz + 53 1.386336 4 H s 52 1.361767 4 H s + 32 1.308736 2 H s 73 -1.144966 5 Li s + 33 1.060009 2 H s 98 -0.950994 6 Li s + 131 0.921898 7 Li s 69 -0.872585 5 Li s + 68 -0.814762 5 Li pz 26 -0.761824 1 Li dxz - Vector 95 Occ=0.000000D+00 E= 4.670087D-01 - MO Center= 3.7D-01, 2.8D+00, 3.9D-01, r^2= 8.5D+00 + Vector 95 Occ=0.000000D+00 E= 4.747368D-01 + MO Center= -8.0D-01, -1.5D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.409783 2 H s 9 -2.126448 1 Li pz - 7 1.843885 1 Li px 52 -1.740405 4 H s - 95 0.990407 6 Li px 97 -0.968514 6 Li pz - 66 0.820957 5 Li px 28 -0.779296 1 Li dyz - 25 0.732744 1 Li dxy 85 0.734331 5 Li dxz + 32 6.093818 2 H s 52 -5.011954 4 H s + 9 -4.700362 1 Li pz 7 3.925575 1 Li px + 131 2.673342 7 Li s 73 -2.459236 5 Li s + 13 2.432612 1 Li pz 11 -2.189921 1 Li px + 69 2.051317 5 Li s 127 -1.960564 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.774927D-01 - MO Center= -4.1D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.781493D-01 + MO Center= -2.4D-01, -5.5D-01, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.792059 1 Li dxx 29 3.792251 1 Li dzz - 6 -2.584148 1 Li s 10 -2.395339 1 Li s - 27 2.173881 1 Li dyy 7 2.076693 1 Li px - 95 2.029945 6 Li px 9 1.991776 1 Li pz - 97 1.921891 6 Li pz 98 1.927236 6 Li s + 24 4.037619 1 Li dxx 29 3.666291 1 Li dzz + 52 -3.210761 4 H s 7 2.969372 1 Li px + 6 -2.532984 1 Li s 27 1.922118 1 Li dyy + 98 1.894421 6 Li s 14 1.822626 1 Li s + 10 -1.728260 1 Li s 114 -1.727150 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.978175D-01 - MO Center= 2.1D-02, -1.2D+00, -1.3D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 5.054378D-01 + MO Center= 2.5D-01, 2.3D+00, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.528919 4 H s 32 -2.973881 2 H s - 68 -2.266740 5 Li pz 88 -2.138092 5 Li dzz - 124 2.032751 7 Li px 141 1.949605 7 Li dxx - 73 1.742189 5 Li s 65 1.704190 5 Li s - 131 -1.696119 7 Li s 123 -1.622130 7 Li s + 98 2.983486 6 Li s 102 -2.596876 6 Li s + 33 -2.504907 2 H s 53 -2.486752 4 H s + 24 -2.337654 1 Li dxx 29 -2.322668 1 Li dzz + 7 -1.565050 1 Li px 6 1.500335 1 Li s + 9 -1.491508 1 Li pz 73 1.272555 5 Li s - Vector 98 Occ=0.000000D+00 E= 5.130601D-01 - MO Center= 2.5D-01, 1.8D+00, 2.5D-01, r^2= 1.2D+01 + Vector 98 Occ=0.000000D+00 E= 5.087778D-01 + MO Center= 1.1D-02, -1.2D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.848223 6 Li s 102 -3.470610 6 Li s - 53 -2.751055 4 H s 33 -2.736394 2 H s - 29 -2.358218 1 Li dzz 24 -2.335127 1 Li dxx - 32 1.664725 2 H s 52 1.646457 4 H s - 73 1.447415 5 Li s 8 -1.417533 1 Li py + 65 2.468016 5 Li s 88 -2.378298 5 Li dzz + 123 -2.351911 7 Li s 68 -2.337243 5 Li pz + 141 2.159501 7 Li dxx 73 2.086473 5 Li s + 124 2.071002 7 Li px 131 -2.051164 7 Li s + 9 -1.965391 1 Li pz 7 1.885820 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.247434D-01 + MO Center= 1.4D-01, -3.8D-01, 1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.297065 1 Li s 95 2.949342 6 Li px + 97 2.819680 6 Li pz 112 -2.787749 6 Li dxx + 117 -2.709099 6 Li dzz 32 2.452346 2 H s + 52 2.386693 4 H s 102 -2.373807 6 Li s + 26 2.310482 1 Li dxz 123 -2.142546 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.333563D-01 + MO Center= 5.3D-01, 3.3D+00, 5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.732446 6 Li s 14 -5.542599 1 Li s + 149 3.591224 8 H s 42 -3.505218 3 H s + 150 -3.157151 8 H s 43 3.007058 3 H s + 95 1.690004 6 Li px 97 1.644791 6 Li pz + 73 -1.577938 5 Li s 131 -1.570856 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.650333D-01 + MO Center= -2.9D-01, -1.6D+00, -1.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.204420 2 H s 52 -4.203129 4 H s + 33 -2.179658 2 H s 9 1.909351 1 Li pz + 7 -1.725238 1 Li px 127 1.729438 7 Li s + 53 1.617556 4 H s 65 1.572058 5 Li s + 123 -1.527546 7 Li s 97 -1.466458 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.802480D-01 + MO Center= 6.3D-02, -1.6D+00, -1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.941351 6 Li s 52 3.723647 4 H s + 6 -3.352104 1 Li s 53 -3.197769 4 H s + 32 3.083651 2 H s 98 3.092848 6 Li s + 33 -3.065009 2 H s 102 -2.942842 6 Li s + 24 2.485196 1 Li dxx 29 2.475532 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.079515D-01 + MO Center= 1.9D-01, -1.3D+00, -8.9D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.165269 4 H s 32 -2.861213 2 H s + 131 2.027328 7 Li s 73 -1.940982 5 Li s + 65 -1.366702 5 Li s 123 1.243449 7 Li s + 127 -1.238579 7 Li s 69 1.176423 5 Li s + 97 1.001731 6 Li pz 17 -0.911172 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.310460D-01 + MO Center= -9.3D-03, -1.3D+00, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.962990 6 Li s 32 2.753682 2 H s + 52 2.348226 4 H s 14 -2.022845 1 Li s + 98 1.256894 6 Li s 95 1.242743 6 Li px + 123 -1.223990 7 Li s 65 -1.110632 5 Li s + 124 -1.075712 7 Li px 97 1.064889 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.772748D-01 + MO Center= -3.5D-01, -1.5D+00, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.509786 4 H s 32 3.337426 2 H s + 9 -2.160053 1 Li pz 7 2.028836 1 Li px + 29 -1.522360 1 Li dzz 24 1.400975 1 Li dxx + 97 -1.191626 6 Li pz 95 1.021171 6 Li px + 39 -0.890242 2 H pz 57 0.844734 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.104513D-01 + MO Center= 2.3D-01, -1.3D+00, 9.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.051698 7 Li s 65 -0.940902 5 Li s + 112 -0.812558 6 Li dxx 59 -0.781259 4 H pz + 117 0.774384 6 Li dzz 37 0.729126 2 H px + 69 -0.668109 5 Li s 97 -0.634749 6 Li pz + 127 0.621214 7 Li s 83 0.493551 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.213381D-01 + MO Center= 1.2D-01, 9.2D-01, 2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.259521 6 Li s 6 1.836613 1 Li s + 98 -1.795874 6 Li s 32 -1.768511 2 H s + 52 -1.705347 4 H s 33 1.630807 2 H s + 53 1.550259 4 H s 7 0.897376 1 Li px + 9 0.841509 1 Li pz 14 -0.829888 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.256496D-01 + MO Center= 3.1D-01, 2.0D+00, 3.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.409419 2 H s 52 -1.373404 4 H s + 6 1.322227 1 Li s 33 1.093405 2 H s + 53 1.035746 4 H s 14 -0.842224 1 Li s + 98 -0.692301 6 Li s 27 -0.609218 1 Li dyy + 41 0.604331 3 H s 7 0.548012 1 Li px + + Vector 109 Occ=0.000000D+00 E= 8.459989D-01 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850096 3 H px 49 -0.849514 3 H pz + 154 -0.845901 8 H px 156 0.845213 8 H pz + 69 -0.214170 5 Li s 127 0.202872 7 Li s + 131 -0.135771 7 Li s 73 0.115505 5 Li s + 33 0.076458 2 H s 99 0.068880 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.509344D-01 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.454748 6 Li s 155 1.175575 8 H py + 48 -1.164645 3 H py 10 -0.788958 1 Li s + 14 0.724187 1 Li s 32 0.633583 2 H s + 102 -0.615238 6 Li s 52 0.609238 4 H s + 53 -0.587999 4 H s 33 -0.581387 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.859165D-01 + MO Center= -5.7D-02, -1.3D+00, -6.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.642816 6 Li s 123 -1.417632 7 Li s + 53 1.370579 4 H s 33 1.285911 2 H s + 65 -1.289967 5 Li s 115 -1.053306 6 Li dyy + 6 0.919494 1 Li s 69 -0.887476 5 Li s + 127 -0.845031 7 Li s 59 -0.655172 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.120542D+00 + MO Center= -3.8D-01, -7.7D-01, -8.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.150675 5 Li dxy 139 -0.962186 7 Li dyz + 84 -0.542464 5 Li dxy 77 -0.472000 5 Li dxx + 140 0.470768 7 Li dzz 145 0.440447 7 Li dyz + 65 0.425399 5 Li s 81 0.420154 5 Li dyz + 123 -0.374155 7 Li s 136 -0.371387 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.124242D+00 + MO Center= -5.5D-01, -7.6D-01, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.102469 5 Li dxz 137 -1.034437 7 Li dxz + 53 -0.677421 4 H s 33 0.665350 2 H s + 85 -0.661675 5 Li dxz 143 0.612412 7 Li dxz + 139 -0.592259 7 Li dyz 78 0.526812 5 Li dxy + 73 -0.415980 5 Li s 131 0.390122 7 Li s + + Vector 114 Occ=0.000000D+00 E= 1.127856D+00 + MO Center= -8.8D-01, -7.8D-01, -4.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.547545 1 Li s 6 -1.895686 1 Li s + 139 -1.382005 7 Li dyz 78 -1.249732 5 Li dxy + 131 -0.879242 7 Li s 73 -0.852517 5 Li s + 145 0.749199 7 Li dyz 102 -0.696796 6 Li s + 84 0.684167 5 Li dxy 53 0.677018 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.131432D+00 + MO Center= -6.2D-01, -8.3D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.207571 6 Li s 102 -1.123628 6 Li s + 98 1.064358 6 Li s 6 -0.751269 1 Li s + 137 0.735669 7 Li dxz 79 0.660851 5 Li dxz + 140 0.655671 7 Li dzz 10 -0.641900 1 Li s + 77 0.642516 5 Li dxx 14 0.524874 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.145023D+00 + MO Center= -3.0D-02, -1.1D+00, -7.6D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.461262 1 Li s 14 -2.667879 1 Li s + 10 2.062336 1 Li s 123 -1.595676 7 Li s + 65 -1.541843 5 Li s 27 -1.289919 1 Li dyy + 131 1.295055 7 Li s 73 1.252300 5 Li s + 24 -0.871473 1 Li dxx 29 -0.852432 1 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.147475D+00 + MO Center= 6.8D-01, -1.4D+00, 5.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.439396 1 Li s 94 -3.244037 6 Li s + 102 2.164876 6 Li s 53 1.888807 4 H s + 65 -1.776959 5 Li s 123 -1.736096 7 Li s + 33 1.651883 2 H s 98 -1.600712 6 Li s + 14 -1.541524 1 Li s 52 1.264256 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.154585D+00 + MO Center= 3.5D-01, -1.2D+00, 9.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.149532 6 Li s 14 -1.815770 1 Li s + 115 -1.121570 6 Li dyy 131 0.959730 7 Li s + 73 0.890966 5 Li s 6 0.872982 1 Li s + 10 0.856106 1 Li s 112 -0.783090 6 Li dxx + 110 0.757150 6 Li dyz 65 0.748056 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.162715D+00 + MO Center= -2.5D-01, -1.0D+00, 9.9D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.542837 7 Li s 33 -2.235148 2 H s + 65 -2.141934 5 Li s 53 2.041562 4 H s + 32 -1.450355 2 H s 52 1.446953 4 H s + 146 -0.962028 7 Li dzz 127 0.896360 7 Li s + 136 0.864420 7 Li dxy 69 -0.857710 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.170510D+00 + MO Center= 2.3D-01, -1.2D+00, 2.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.003448 7 Li s 53 1.908175 4 H s + 65 -1.664616 5 Li s 98 -1.655680 6 Li s + 108 -1.429719 6 Li dxz 94 -1.247581 6 Li s + 114 1.144317 6 Li dxz 33 1.069892 2 H s + 14 1.063031 1 Li s 10 0.880904 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.173569D+00 + MO Center= 1.8D-01, -1.2D+00, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.159575 2 H s 53 -1.640240 4 H s + 32 1.597975 2 H s 52 -1.385675 4 H s + 65 -1.206208 5 Li s 107 1.012680 6 Li dxy + 110 -0.945935 6 Li dyz 97 -0.821900 6 Li pz + 86 0.785604 5 Li dyy 95 0.779877 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.178427D+00 + MO Center= 1.8D-01, -1.1D+00, 6.6D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.229708 7 Li s 73 -1.200983 5 Li s + 65 1.155934 5 Li s 123 -1.037636 7 Li s + 107 0.975476 6 Li dxy 110 -0.950526 6 Li dyz + 69 0.906342 5 Li s 127 -0.868499 7 Li s + 113 -0.620271 6 Li dxy 86 -0.604830 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.189550D+00 + MO Center= -4.4D-01, -8.7D-01, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.660880 6 Li s 53 -1.480596 4 H s + 33 -1.430611 2 H s 10 1.168666 1 Li s + 81 0.920731 5 Li dyz 136 0.846425 7 Li dxy + 131 0.751103 7 Li s 14 -0.736042 1 Li s + 97 -0.675670 6 Li pz 102 -0.651793 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.190055D+00 + MO Center= -6.6D-01, -8.2D-01, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.900752 5 Li s 123 -1.820737 7 Li s + 73 -1.535876 5 Li s 131 1.498985 7 Li s + 69 1.114086 5 Li s 127 -1.039047 7 Li s + 32 0.937612 2 H s 52 -0.919890 4 H s + 136 -0.748839 7 Li dxy 81 0.716315 5 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.211057D+00 + MO Center= -8.4D-01, -1.5D+00, -8.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.582718 6 Li s 6 -4.005268 1 Li s + 123 -1.687801 7 Li s 65 -1.656261 5 Li s + 27 1.607610 1 Li dyy 117 -1.529910 6 Li dzz + 112 -1.521813 6 Li dxx 115 -1.527258 6 Li dyy + 14 1.495368 1 Li s 10 -1.398349 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.219895D+00 + MO Center= -8.3D-01, -1.5D+00, -8.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.912679 6 Li s 6 -1.524769 1 Li s + 10 -1.306743 1 Li s 115 -1.296455 6 Li dyy + 98 1.210144 6 Li s 19 1.125285 1 Li dxy + 22 1.054024 1 Li dyz 117 -1.003654 6 Li dzz + 112 -0.986277 6 Li dxx 26 -0.845422 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.255896D+00 + MO Center= -9.7D-01, -1.5D+00, -9.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.732634 7 Li s 65 -1.546915 5 Li s + 22 1.287931 1 Li dyz 19 -1.197450 1 Li dxy + 131 -1.155218 7 Li s 28 -1.122821 1 Li dyz + 73 1.102053 5 Li s 25 1.068302 1 Li dxy + 7 0.968724 1 Li px 9 -0.970711 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.303742D+00 + MO Center= -8.6D-01, -1.5D+00, -8.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.426004 5 Li s 131 -1.337170 7 Li s + 65 -1.110303 5 Li s 123 0.893489 7 Li s + 18 -0.847657 1 Li dxx 23 0.790950 1 Li dzz + 15 -0.760336 1 Li px 17 0.753996 1 Li pz + 52 0.719829 4 H s 19 -0.706969 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.311097D+00 + MO Center= -8.1D-01, -1.4D+00, -7.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.348721 1 Li s 94 -3.342624 6 Li s + 123 3.283620 7 Li s 65 3.189359 5 Li s + 6 -1.561322 1 Li s 131 -1.485315 7 Li s + 26 1.405796 1 Li dxz 73 -1.401704 5 Li s + 20 -1.246706 1 Li dxz 115 1.218302 6 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.337479D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.607684 3 H s 148 -6.604566 8 H s + 47 2.873766 3 H px 49 2.876696 3 H pz + 154 2.874991 8 H px 156 2.877895 8 H pz + 102 -1.902334 6 Li s 14 1.443567 1 Li s + 149 -1.053931 8 H s 42 1.045346 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.396513D+00 + MO Center= -2.8D-01, -1.2D+00, -2.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.534895 5 Li s 123 4.444729 7 Li s + 83 -1.729686 5 Li dxx 146 -1.707755 7 Li dzz + 86 -1.670116 5 Li dyy 144 -1.641967 7 Li dyy + 88 -1.427240 5 Li dzz 141 -1.400565 7 Li dxx + 98 -1.328639 6 Li s 82 -1.218165 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.441261D+00 + MO Center= -8.2D-02, -1.1D+00, -9.1D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.348836 5 Li s 123 -9.322257 7 Li s + 83 -3.358566 5 Li dxx 146 3.357357 7 Li dzz + 86 -3.151116 5 Li dyy 88 -3.161587 5 Li dzz + 141 3.151456 7 Li dxx 144 3.144471 7 Li dyy + 82 -1.906892 5 Li dzz 135 1.906586 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.486899D+00 + MO Center= -4.8D-01, -1.0D+00, -4.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.315669 7 Li s 65 12.103577 5 Li s + 6 9.071476 1 Li s 94 8.104958 6 Li s + 141 -4.393673 7 Li dxx 88 -4.327695 5 Li dzz + 144 -4.068851 7 Li dyy 146 -4.058684 7 Li dzz + 83 -3.987864 5 Li dxx 86 -4.005967 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.508641D+00 + MO Center= -3.9D-01, -9.0D-01, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.931893 5 Li s 123 -12.733994 7 Li s + 88 -4.471010 5 Li dzz 141 4.397009 7 Li dxx + 83 -4.265744 5 Li dxx 146 4.212161 7 Li dzz + 86 -4.105689 5 Li dyy 144 4.039473 7 Li dyy + 80 -2.314579 5 Li dyy 138 2.273667 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529527D+00 + MO Center= 4.6D-01, -1.3D+00, 4.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.805292 6 Li s 65 -7.626481 5 Li s + 123 -7.515008 7 Li s 112 -6.644592 6 Li dxx + 117 -6.668877 6 Li dzz 115 -6.054308 6 Li dyy + 6 5.584129 1 Li s 109 -3.508912 6 Li dyy + 90 -3.291747 6 Li s 106 -2.980172 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.605587D+00 + MO Center= -7.1D-01, -1.5D+00, -7.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.011851 1 Li s 94 -8.137852 6 Li s + 24 -7.584498 1 Li dxx 29 -7.589124 1 Li dzz + 27 -6.597775 1 Li dyy 21 -3.883976 1 Li dyy + 123 -3.843600 7 Li s 65 -3.716469 5 Li s + 2 -3.654477 1 Li s 112 3.476840 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239183D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.916955 1 Li s 102 -1.678159 6 Li s + 41 1.424653 3 H s 148 1.427382 8 H s + 40 -1.120636 3 H s 147 -1.122322 8 H s + 42 -1.029650 3 H s 149 -1.026269 8 H s + 98 0.530702 6 Li s 43 0.482406 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364586D+00 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.708949 3 H s 102 3.691590 6 Li s + 148 -3.707768 8 H s 14 -2.459007 1 Li s + 42 -2.021918 3 H s 149 2.026370 8 H s + 150 -1.513081 8 H s 43 1.479292 3 H s + 40 -1.096498 3 H s 147 1.095637 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.383347D+00 + MO Center= -1.4D-02, -1.5D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.596803 2 H s 52 3.448403 4 H s + 31 -2.109089 2 H s 51 -1.999500 4 H s + 33 -1.221375 2 H s 30 1.204090 2 H s + 50 1.139629 4 H s 53 -1.102112 4 H s + 98 0.943731 6 Li s 102 -0.802849 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.413487D+00 + MO Center= 1.3D-01, -1.5D+00, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.792743 4 H s 32 3.535994 2 H s + 51 2.108104 4 H s 31 -1.987253 2 H s + 50 -1.202778 4 H s 30 1.136967 2 H s + 97 -0.940688 6 Li pz 95 0.846267 6 Li px + 33 -0.781133 2 H s 53 0.742705 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.233267D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.557092 3 H s 148 0.555200 8 H s + 44 0.521130 3 H px 46 0.521632 3 H pz + 151 -0.520112 8 H px 153 -0.520660 8 H pz + 102 -0.461216 6 Li s 47 -0.387856 3 H px + 49 -0.388242 3 H pz 154 0.387381 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.537788D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.769540 7 Li s 73 0.753624 5 Li s + 151 0.592953 8 H px 153 -0.592133 8 H pz + 44 0.588146 3 H px 46 -0.587442 3 H pz + 154 -0.285817 8 H px 156 0.285414 8 H pz + 47 -0.283769 3 H px 49 0.283476 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558214D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.029725 6 Li s 45 -0.838406 3 H py + 152 -0.832829 8 H py 53 -0.726729 4 H s + 33 -0.716318 2 H s 48 0.413623 3 H py + 155 0.411405 8 H py 94 0.368631 6 Li s + 102 -0.336976 6 Li s 99 -0.271765 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.713462D+00 + MO Center= 9.3D-02, -1.5D+00, 1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.885618 4 H py 35 -0.854479 2 H py + 32 0.812014 2 H s 52 -0.814788 4 H s + 58 -0.573962 4 H py 38 0.554919 2 H py + 73 0.320138 5 Li s 97 -0.314780 6 Li pz + 95 0.301295 6 Li px 131 -0.302430 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.740667D+00 + MO Center= 1.7D-02, -1.5D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.884851 2 H s 35 -0.889009 2 H py + 55 -0.857348 4 H py 52 0.851046 4 H s + 38 0.596169 2 H py 58 0.573856 4 H py + 94 -0.476152 6 Li s 53 0.466368 4 H s + 14 -0.457539 1 Li s 33 0.452530 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.823987D+00 + MO Center= -9.7D-02, -1.5D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.527893 1 Li s 36 -0.881334 2 H pz + 54 -0.795049 4 H px 39 0.664646 2 H pz + 10 -0.628845 1 Li s 32 -0.617495 2 H s + 9 0.612719 1 Li pz 57 0.599116 4 H px + 7 0.545852 1 Li px 52 -0.504325 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.842992D+00 + MO Center= 6.3D-01, 4.0D+00, 6.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.639973 3 H px 46 -0.638924 3 H pz + 151 -0.635587 8 H px 153 0.634567 8 H pz + 47 -0.464776 3 H px 49 0.464036 3 H pz + 154 0.462183 8 H px 156 -0.461428 8 H pz + 52 0.123921 4 H s 54 0.123978 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.843644D+00 + MO Center= 1.6D-01, -1.4D+00, -4.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.990899 4 H s 32 0.939438 2 H s + 54 -0.938230 4 H px 36 0.853071 2 H pz + 7 0.780123 1 Li px 9 -0.738991 1 Li pz + 57 0.726768 4 H px 39 -0.661402 2 H pz + 11 -0.415141 1 Li px 73 -0.408767 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845540D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.909671 8 H py 45 0.902167 3 H py + 155 0.663475 8 H py 48 -0.658359 3 H py + 98 0.367981 6 Li s 10 -0.260777 1 Li s + 6 -0.218075 1 Li s 14 0.135216 1 Li s + 94 0.101874 6 Li s 7 -0.095980 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.977967D+00 + MO Center= -3.2D-02, -1.5D+00, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.095596 7 Li s 65 1.087102 5 Li s + 34 0.929260 2 H px 56 -0.878157 4 H pz + 37 -0.837237 2 H px 59 0.793155 4 H pz + 73 -0.383817 5 Li s 131 0.375088 7 Li s + 95 -0.306360 6 Li px 97 0.301981 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.983802D+00 + MO Center= 1.7D-01, -1.5D+00, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.418266 6 Li s 65 -1.168892 5 Li s + 123 -1.038053 7 Li s 56 0.849864 4 H pz + 34 0.786627 2 H px 59 -0.762706 4 H pz + 37 -0.708175 2 H px 115 -0.684186 6 Li dyy + 14 0.553917 1 Li s 112 -0.516527 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.308846D+00 + MO Center= -2.4D-01, -1.1D+00, -1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.952945 7 Li s 94 2.912281 6 Li s + 65 2.835421 5 Li s 6 -1.498989 1 Li s + 89 -0.904682 6 Li s 118 -0.895407 7 Li s + 60 -0.853914 5 Li s 144 -0.753775 7 Li dyy + 146 -0.743847 7 Li dzz 115 -0.728741 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335402D+00 + MO Center= -6.0D-01, -7.7D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.369132 5 Li s 123 -3.285745 7 Li s + 131 -1.180183 7 Li s 73 1.165287 5 Li s + 60 -1.147811 5 Li s 118 1.126224 7 Li s + 61 0.898591 5 Li s 119 -0.883720 7 Li s + 86 -0.873647 5 Li dyy 83 -0.866534 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.374303D+00 + MO Center= -5.8D-01, -1.3D+00, -5.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.992329 1 Li s 123 1.660117 7 Li s + 65 1.635807 5 Li s 94 -1.152141 6 Li s + 1 -1.135393 1 Li s 102 -0.993116 6 Li s + 2 0.938652 1 Li s 14 0.875465 1 Li s + 27 -0.755879 1 Li dyy 24 -0.712650 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.420464D+00 + MO Center= 6.2D-02, -1.5D+00, 3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.108657 1 Li s 94 2.805735 6 Li s + 89 -1.136152 6 Li s 1 -1.010234 1 Li s + 90 0.968496 6 Li s 27 -0.821398 1 Li dyy + 24 -0.815037 1 Li dxx 29 -0.813778 1 Li dzz + 2 0.774403 1 Li s 14 0.745264 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.036807D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.657678 3 H s 148 -1.656742 8 H s + 102 -1.204836 6 Li s 47 0.942930 3 H px + 49 0.943884 3 H pz 154 0.942970 8 H px + 156 0.943909 8 H pz 14 0.828917 1 Li s + 44 -0.827230 3 H px 46 -0.828063 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782350D+00 - MO Center= 1.4D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782973D+00 + MO Center= 1.6D+00, -7.3D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586866 5 Li s 61 0.437573 5 Li s + 60 0.586883 5 Li s 61 0.437521 5 Li s + 65 0.075329 5 Li s 73 -0.053022 5 Li s + 88 -0.034429 5 Li dzz 83 -0.033236 5 Li dxx + 86 -0.031794 5 Li dyy 131 0.028481 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782153D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782293D+00 + MO Center= -2.9D+00, -7.6D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586850 7 Li s 119 0.437611 7 Li s + 118 0.586867 7 Li s 119 0.437552 7 Li s + 123 0.074786 7 Li s 131 -0.053447 7 Li s + 141 -0.034219 7 Li dxx 146 -0.033182 7 Li dzz + 144 -0.031602 7 Li dyy 73 0.028617 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.772111D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770625D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587231 6 Li s 90 0.435363 6 Li s + 89 0.587224 6 Li s 90 0.435267 6 Li s + 94 0.081042 6 Li s 117 -0.041348 6 Li dzz + 112 -0.041073 6 Li dxx 115 -0.035573 6 Li dyy + 102 -0.031710 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.749985D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751149D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587296 1 Li s 2 0.433577 1 Li s + 1 0.587325 1 Li s 2 0.433368 1 Li s + 6 0.097666 1 Li s 14 -0.053880 1 Li s + 24 -0.047181 1 Li dxx 29 -0.047251 1 Li dzz + 27 -0.040574 1 Li dyy 10 0.032564 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.503460D-01 - MO Center= 6.0D-01, 3.8D+00, 6.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.445427D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246801 3 H s 148 0.246433 8 H s - 42 0.190130 3 H s 149 0.188170 8 H s - 40 0.182139 3 H s 147 0.182018 8 H s + 41 0.247074 3 H s 148 0.246848 8 H s + 149 0.188201 8 H s 42 0.187011 3 H s + 40 0.182174 3 H s 147 0.182168 8 H s + 102 0.053167 6 Li s 98 0.043001 6 Li s + 14 -0.038486 1 Li s 53 -0.032547 4 H s - Vector 6 Occ=1.000000D+00 E=-2.891187D-01 - MO Center= -6.6D-03, -1.3D+00, 1.0D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.899278D-01 + MO Center= 2.1D-02, -1.4D+00, 2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.302151 2 H s 52 0.287702 4 H s - 94 0.187684 6 Li s 6 0.179213 1 Li s - 31 0.173505 2 H s 51 0.164369 4 H s + 52 0.305817 4 H s 32 0.302289 2 H s + 6 0.177474 1 Li s 94 0.177941 6 Li s + 31 0.168799 2 H s 51 0.168722 4 H s + 30 0.115399 2 H s 50 0.115401 4 H s + 98 0.106498 6 Li s 123 0.102740 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.614303D-01 - MO Center= 9.3D-02, -1.3D+00, -1.9D-03, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.628959D-01 + MO Center= 2.2D-02, -1.4D+00, 2.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.337339 4 H s 32 0.321621 2 H s - 51 -0.192423 4 H s 31 0.185135 2 H s - 65 -0.152923 5 Li s 123 0.150193 7 Li s + 52 -0.337597 4 H s 32 0.334385 2 H s + 31 0.188576 2 H s 51 -0.188192 4 H s + 123 0.146222 7 Li s 65 -0.143730 5 Li s + 30 0.124743 2 H s 50 -0.124571 4 H s + 119 -0.057804 7 Li s 61 0.056475 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.591838D-01 - MO Center= -1.6D+00, -2.0D-01, -3.4D-01, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.591048D-01 + MO Center= -9.7D-01, -4.4D-01, -8.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.484235 7 Li s 123 0.469228 7 Li s - 69 0.375640 5 Li s 65 0.367368 5 Li s - 102 -0.244335 6 Li s 124 -0.200329 7 Li px - 33 -0.188424 2 H s 98 -0.185544 6 Li s - 14 0.171708 1 Li s 68 -0.153699 5 Li pz + 127 0.455384 7 Li s 69 0.445031 5 Li s + 123 0.422323 7 Li s 65 0.414930 5 Li s + 102 -0.245069 6 Li s 33 -0.190196 2 H s + 53 -0.186812 4 H s 124 -0.177030 7 Li px + 68 -0.174652 5 Li pz 98 -0.139577 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.556466D-01 - MO Center= -2.8D-01, -1.3D-01, -1.6D+00, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.559186D-01 + MO Center= -7.8D-01, -4.1D-01, -8.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.558279 5 Li s 131 -0.545914 7 Li s - 65 0.467970 5 Li s 69 0.459789 5 Li s - 123 -0.367222 7 Li s 127 -0.366174 7 Li s - 53 -0.238312 4 H s 68 -0.221875 5 Li pz - 33 0.200416 2 H s 17 0.193426 1 Li pz + 73 0.623969 5 Li s 131 -0.621963 7 Li s + 69 0.426766 5 Li s 65 0.422516 5 Li s + 127 -0.421009 7 Li s 123 -0.413596 7 Li s + 17 0.232222 1 Li pz 53 -0.232679 4 H s + 15 -0.227484 1 Li px 33 0.227621 2 H s - Vector 10 Occ=0.000000D+00 E=-1.457814D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.4D+00 + Vector 10 Occ=0.000000D+00 E=-1.454860D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.682538 6 Li s 102 0.403243 6 Li s - 94 0.316938 6 Li s 6 -0.184656 1 Li s - 10 -0.163071 1 Li s 14 -0.162370 1 Li s - 101 0.151094 6 Li pz + 98 0.748524 6 Li s 102 0.428424 6 Li s + 14 -0.332888 1 Li s 94 0.288751 6 Li s + 10 -0.256759 1 Li s 6 -0.186491 1 Li s + 33 -0.140263 2 H s 53 -0.138064 4 H s + 95 0.132390 6 Li px 97 0.131473 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.285025D-01 - MO Center= -7.2D-01, -2.4D+00, -6.7D-01, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.273544D-01 + MO Center= -6.1D-01, -2.4D+00, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.091120 1 Li s 10 0.694142 1 Li s - 102 -0.386908 6 Li s 33 -0.307069 2 H s - 131 -0.307433 7 Li s 73 -0.305087 5 Li s - 53 -0.302533 4 H s 98 0.225372 6 Li s - 6 0.192422 1 Li s 100 -0.151753 6 Li py + 14 0.934160 1 Li s 10 0.693125 1 Li s + 102 -0.349623 6 Li s 33 -0.275721 2 H s + 53 -0.266229 4 H s 131 -0.248757 7 Li s + 73 -0.242150 5 Li s 98 0.196779 6 Li s + 100 -0.197052 6 Li py 6 0.156188 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.171181D-01 - MO Center= -6.4D-01, -7.0D-01, -4.9D-01, r^2= 1.7D+01 + Vector 12 Occ=0.000000D+00 E=-1.199140D-01 + MO Center= -6.3D-01, -6.8D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.264814 1 Li s 130 -0.235686 7 Li pz - 100 0.219823 6 Li py 70 -0.218277 5 Li px - 129 0.166532 7 Li py 99 0.164385 6 Li px - 101 0.159900 6 Li pz 6 0.154642 1 Li s - 71 0.151268 5 Li py + 14 0.508717 1 Li s 10 0.393000 1 Li s + 131 -0.285185 7 Li s 73 -0.278216 5 Li s + 100 0.222040 6 Li py 130 -0.192193 7 Li pz + 70 -0.187380 5 Li px 6 0.175010 1 Li s + 53 -0.163774 4 H s 33 -0.159210 2 H s - Vector 13 Occ=0.000000D+00 E=-1.081458D-01 - MO Center= -9.5D-02, -6.0D-01, -7.7D-02, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.088536D-01 + MO Center= -2.6D-02, -7.9D-01, -4.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.394750 5 Li s 131 -1.383835 7 Li s - 33 0.627265 2 H s 53 -0.609543 4 H s - 15 -0.538823 1 Li px 17 0.537625 1 Li pz - 101 -0.358777 6 Li pz 99 0.351378 6 Li px - 128 -0.278901 7 Li px 72 0.255005 5 Li pz + 73 0.989042 5 Li s 131 -0.989440 7 Li s + 33 0.636002 2 H s 53 -0.633656 4 H s + 17 0.432389 1 Li pz 15 -0.429850 1 Li px + 101 -0.381909 6 Li pz 99 0.371423 6 Li px + 128 -0.245721 7 Li px 72 0.235829 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.011360D-01 - MO Center= -2.8D-01, -1.3D+00, -2.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-1.024894D-01 + MO Center= -4.0D-01, -1.3D+00, -3.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.440327 7 Li py 71 0.423434 5 Li py - 101 0.288623 6 Li pz 99 -0.275271 6 Li px - 53 0.249169 4 H s 33 -0.240883 2 H s - 70 -0.216082 5 Li px 130 0.216685 7 Li pz + 129 -0.448346 7 Li py 71 0.441483 5 Li py + 101 0.234790 6 Li pz 99 -0.228870 6 Li px + 130 0.186798 7 Li pz 70 -0.184311 5 Li px + 67 0.146399 5 Li py 125 -0.145193 7 Li py + 123 -0.127554 7 Li s 65 0.125698 5 Li s - Vector 15 Occ=0.000000D+00 E=-9.542997D-02 - MO Center= 6.6D-01, -5.3D-01, 5.5D-01, r^2= 2.3D+01 + Vector 15 Occ=0.000000D+00 E=-9.343939D-02 + MO Center= 5.7D-01, -6.4D-01, 5.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.291018 6 Li s 14 -1.682840 1 Li s - 43 -0.846094 3 H s 100 0.781559 6 Li py - 150 0.734935 8 H s 105 -0.364928 6 Li pz - 103 -0.363040 6 Li px 98 -0.341984 6 Li s - 104 0.310203 6 Li py 15 -0.303826 1 Li px + 102 2.517510 6 Li s 14 -2.092650 1 Li s + 100 0.808687 6 Li py 43 -0.760174 3 H s + 150 0.670777 8 H s 103 -0.401318 6 Li px + 105 -0.395744 6 Li pz 12 -0.389459 1 Li py + 104 0.360072 6 Li py 15 -0.332368 1 Li px - Vector 16 Occ=0.000000D+00 E=-8.840019D-02 - MO Center= -1.1D-01, -5.5D-01, -2.0D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.781105D-02 + MO Center= 4.5D-03, -8.6D-01, -2.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.762044 6 Li s 14 -1.332872 1 Li s - 53 -0.739934 4 H s 33 -0.698485 2 H s - 12 -0.497736 1 Li py 72 0.480883 5 Li pz - 128 0.482083 7 Li px 69 0.443036 5 Li s - 127 0.425798 7 Li s 103 -0.411587 6 Li px + 102 1.490631 6 Li s 53 -0.945659 4 H s + 33 -0.917109 2 H s 14 -0.761536 1 Li s + 72 0.517509 5 Li pz 128 0.519157 7 Li px + 69 0.487532 5 Li s 127 0.481683 7 Li s + 101 -0.390156 6 Li pz 99 -0.380180 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.512222D-02 - MO Center= 4.4D-01, -1.1D+00, 4.0D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.562493D-02 + MO Center= 4.4D-01, -1.2D+00, 3.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.183914 4 H s 33 1.164710 2 H s - 73 1.086178 5 Li s 131 -1.050809 7 Li s - 99 0.852413 6 Li px 101 -0.836745 6 Li pz - 130 0.467324 7 Li pz 70 -0.435785 5 Li px - 134 0.363430 7 Li pz 76 0.353377 5 Li pz + 73 1.733758 5 Li s 131 -1.569018 7 Li s + 33 1.259245 2 H s 53 -1.258329 4 H s + 99 0.844934 6 Li px 101 -0.827419 6 Li pz + 130 0.480047 7 Li pz 70 -0.456674 5 Li px + 76 0.441966 5 Li pz 74 -0.408229 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.434062D-02 - MO Center= 3.0D-01, -6.2D-01, 3.2D-01, r^2= 3.1D+01 + Vector 18 Occ=0.000000D+00 E=-7.456080D-02 + MO Center= 1.1D-01, -7.4D-01, 1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.747008 6 Li s 131 -2.306139 7 Li s - 73 -2.069512 5 Li s 150 1.136879 8 H s - 43 -1.019365 3 H s 127 -0.872967 7 Li s - 69 -0.815518 5 Li s 10 0.773382 1 Li s - 104 0.688510 6 Li py 132 -0.629215 7 Li px + 102 3.956227 6 Li s 131 -2.450850 7 Li s + 73 -2.196244 5 Li s 150 0.970182 8 H s + 43 -0.893677 3 H s 14 0.754538 1 Li s + 12 -0.728606 1 Li py 127 -0.697983 7 Li s + 69 -0.671153 5 Li s 104 0.655951 6 Li py - Vector 19 Occ=0.000000D+00 E=-6.939189D-02 - MO Center= 1.3D+00, 9.2D-01, 1.4D+00, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-6.795257D-02 + MO Center= 1.0D+00, 3.5D-01, 9.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.652035 1 Li s 102 -6.455876 6 Li s - 131 -1.776303 7 Li s 73 -1.519876 5 Li s - 105 0.921447 6 Li pz 103 0.911135 6 Li px - 150 -0.871975 8 H s 10 0.833197 1 Li s - 98 0.777116 6 Li s 17 0.740673 1 Li pz + 102 -5.898425 6 Li s 14 5.832939 1 Li s + 10 1.062982 1 Li s 103 0.866736 6 Li px + 105 0.860461 6 Li pz 150 -0.728736 8 H s + 98 0.669762 6 Li s 131 -0.637865 7 Li s + 73 -0.562087 5 Li s 12 -0.503523 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.502919D-02 - MO Center= -6.2D-01, 1.1D+00, -5.2D-01, r^2= 3.9D+01 + Vector 20 Occ=0.000000D+00 E=-6.663971D-02 + MO Center= -2.7D-01, -1.5D+00, -2.5D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.075673 6 Li s 131 -4.577423 7 Li s - 73 -4.369848 5 Li s 43 -1.550403 3 H s - 98 1.409269 6 Li s 150 1.153771 8 H s - 103 -1.017727 6 Li px 15 -0.949621 1 Li px - 105 -0.940059 6 Li pz 17 -0.934315 1 Li pz + 14 8.284487 1 Li s 102 -6.669615 6 Li s + 15 1.577903 1 Li px 17 1.552305 1 Li pz + 53 -1.073958 4 H s 33 -1.048179 2 H s + 43 0.886898 3 H s 150 -0.836384 8 H s + 103 0.736504 6 Li px 105 0.719960 6 Li pz - Vector 21 Occ=0.000000D+00 E=-6.412072D-02 - MO Center= -2.8D-01, -2.9D+00, -2.3D-01, r^2= 3.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.361854D-02 + MO Center= -1.9D-01, 4.6D-01, -1.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.161572 1 Li s 131 -2.416568 7 Li s - 73 -2.348723 5 Li s 53 -1.475806 4 H s - 33 -1.437111 2 H s 98 1.151389 6 Li s - 10 -0.930194 1 Li s 15 0.909200 1 Li px - 17 0.910640 1 Li pz 101 -0.646216 6 Li pz + 102 7.033214 6 Li s 131 -3.947129 7 Li s + 73 -3.839923 5 Li s 98 2.356682 6 Li s + 53 -1.504515 4 H s 33 -1.469614 2 H s + 43 -1.397925 3 H s 150 1.010129 8 H s + 103 -0.996931 6 Li px 105 -0.966698 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.974988D-02 - MO Center= 4.5D-01, 1.5D-01, 4.5D-01, r^2= 4.1D+01 + Vector 22 Occ=0.000000D+00 E=-5.815547D-02 + MO Center= 6.0D-01, -1.3D-01, 6.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.092107 5 Li s 131 -2.957586 7 Li s - 103 -1.492316 6 Li px 105 1.429110 6 Li pz - 76 1.260467 5 Li pz 132 -1.236936 7 Li px - 99 -1.076072 6 Li px 101 1.074370 6 Li pz - 17 -0.883307 1 Li pz 15 0.838184 1 Li px + 131 -4.262094 7 Li s 73 4.218451 5 Li s + 103 -1.666965 6 Li px 105 1.667885 6 Li pz + 132 -1.419980 7 Li px 76 1.410781 5 Li pz + 101 1.242104 6 Li pz 99 -1.213908 6 Li px + 128 -0.791775 7 Li px 72 0.784183 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.346686D-02 - MO Center= -1.0D+00, -6.0D-01, -8.5D-01, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.328835D-02 + MO Center= -3.4D-01, -1.2D+00, -5.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.637469 1 Li s 131 -1.560501 7 Li s - 73 -1.356256 5 Li s 10 1.215570 1 Li s - 102 -0.944616 6 Li s 134 0.905421 7 Li pz - 74 0.894010 5 Li px 98 0.819964 6 Li s - 127 -0.590886 7 Li s 16 0.569058 1 Li py + 14 3.657962 1 Li s 102 -3.631892 6 Li s + 10 1.696563 1 Li s 103 0.940565 6 Li px + 105 0.915493 6 Li pz 74 0.529960 5 Li px + 134 0.530643 7 Li pz 69 -0.507491 5 Li s + 127 -0.498815 7 Li s 104 -0.414341 6 Li py - Vector 24 Occ=0.000000D+00 E=-5.179114D-02 - MO Center= 2.4D+00, -7.8D-01, 2.4D+00, r^2= 3.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.147897D-02 + MO Center= 1.6D+00, -7.4D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.047311 6 Li s 14 15.138813 1 Li s - 103 3.320041 6 Li px 105 3.329594 6 Li pz - 10 3.236702 1 Li s 98 -3.222838 6 Li s - 15 2.336472 1 Li px 17 2.246491 1 Li pz - 43 1.616546 3 H s 150 -1.620131 8 H s + 102 -14.420278 6 Li s 14 14.151021 1 Li s + 98 -3.478546 6 Li s 10 3.051220 1 Li s + 103 2.936223 6 Li px 105 2.869683 6 Li pz + 15 2.259137 1 Li px 17 2.217122 1 Li pz + 150 -1.587933 8 H s 43 1.556917 3 H s - Vector 25 Occ=0.000000D+00 E=-5.018138D-02 - MO Center= -1.6D+00, 4.2D-01, -1.6D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-4.921267D-02 + MO Center= -1.6D+00, 1.9D-01, -1.5D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.228329 7 Li s 132 1.162984 7 Li px - 76 -1.047767 5 Li pz 128 0.791131 7 Li px - 105 -0.786427 6 Li pz 72 -0.757845 5 Li pz - 73 -0.745898 5 Li s 127 0.727751 7 Li s - 15 -0.714093 1 Li px 103 0.697939 6 Li px + 131 -1.688897 7 Li s 73 1.545603 5 Li s + 132 -1.142791 7 Li px 76 1.094001 5 Li pz + 127 -1.035408 7 Li s 69 1.016113 5 Li s + 128 -0.882534 7 Li px 72 0.865686 5 Li pz + 105 0.803431 6 Li pz 103 -0.725290 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.728754D-02 - MO Center= -2.3D+00, -2.0D+00, -1.9D+00, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.711180D-02 + MO Center= -2.2D+00, -1.9D+00, -2.0D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.393860 1 Li s 102 -7.129729 6 Li s - 73 -2.968293 5 Li s 10 2.916755 1 Li s - 131 -2.383647 7 Li s 15 1.965704 1 Li px - 16 1.675456 1 Li py 17 1.525422 1 Li pz - 74 1.070385 5 Li px 134 1.052499 7 Li pz + 14 10.185187 1 Li s 102 -4.761403 6 Li s + 10 3.050221 1 Li s 73 -2.884012 5 Li s + 131 -2.841705 7 Li s 15 1.420605 1 Li px + 17 1.300519 1 Li pz 16 1.263124 1 Li py + 134 1.104629 7 Li pz 74 1.080478 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.583990D-02 - MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E=-4.499587D-02 + MO Center= -8.5D-01, -2.2D+00, -8.8D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.761169 7 Li s 73 -2.654435 5 Li s - 17 -2.507571 1 Li pz 15 2.179468 1 Li px - 103 -1.040631 6 Li px 105 0.848901 6 Li pz - 14 -0.776468 1 Li s 102 0.691642 6 Li s - 134 -0.444208 7 Li pz 74 0.372517 5 Li px + 73 2.424101 5 Li s 131 -2.429095 7 Li s + 103 -1.267753 6 Li px 105 1.247392 6 Li pz + 133 0.905639 7 Li py 75 -0.880574 5 Li py + 127 -0.789054 7 Li s 69 0.775561 5 Li s + 128 -0.408739 7 Li px 72 0.405907 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.278857D-02 - MO Center= 7.7D-01, -1.5D+00, 5.0D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.223818D-02 + MO Center= 5.6D-01, -1.4D+00, 4.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.284953 1 Li pz 15 -2.020814 1 Li px - 103 1.664755 6 Li px 105 -1.546212 6 Li pz - 133 1.057031 7 Li py 75 -1.049603 5 Li py - 76 -1.015471 5 Li pz 132 0.934805 7 Li px - 14 0.869831 1 Li s 102 -0.487823 6 Li s + 131 -3.029609 7 Li s 73 3.000910 5 Li s + 103 -1.981090 6 Li px 105 1.932530 6 Li pz + 76 1.412199 5 Li pz 132 -1.419102 7 Li px + 17 -1.312850 1 Li pz 15 1.195022 1 Li px + 133 -0.678663 7 Li py 75 0.663420 5 Li py - Vector 29 Occ=0.000000D+00 E=-3.908203D-02 - MO Center= 1.2D-01, -1.1D+00, 7.5D-02, r^2= 6.9D+01 + Vector 29 Occ=0.000000D+00 E=-3.641224D-02 + MO Center= -1.9D-01, -2.0D+00, -2.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.281613 1 Li s 73 -7.468455 5 Li s - 131 -6.636795 7 Li s 102 -5.792646 6 Li s - 16 3.999418 1 Li py 15 1.788938 1 Li px - 104 1.757299 6 Li py 133 -1.387083 7 Li py - 17 1.369332 1 Li pz 75 -1.289331 5 Li py + 102 13.565931 6 Li s 14 -5.778044 1 Li s + 73 -3.876383 5 Li s 131 -3.817348 7 Li s + 103 -2.196926 6 Li px 105 -2.138350 6 Li pz + 104 -1.870929 6 Li py 98 1.850007 6 Li s + 132 -1.245502 7 Li px 76 -1.234279 5 Li pz - Vector 30 Occ=0.000000D+00 E=-3.814713D-02 - MO Center= -1.6D+00, -1.8D+00, -1.6D+00, r^2= 6.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.614726D-02 + MO Center= -7.3D-01, -6.3D-01, -7.5D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.799184 1 Li s 73 -9.588124 5 Li s - 131 -8.796151 7 Li s 102 8.009128 6 Li s - 16 3.740547 1 Li py 76 -2.376180 5 Li pz - 132 -2.300095 7 Li px 103 -1.277491 6 Li px - 105 -1.182917 6 Li pz 98 0.993479 6 Li s + 14 23.754194 1 Li s 73 -12.475310 5 Li s + 131 -12.189537 7 Li s 16 4.883050 1 Li py + 76 -2.664946 5 Li pz 132 -2.587853 7 Li px + 74 1.837564 5 Li px 134 1.832940 7 Li pz + 15 1.730874 1 Li px 17 1.569260 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.174548D-02 - MO Center= 1.9D-01, -1.2D+00, -3.2D-02, r^2= 8.3D+01 + Vector 31 Occ=0.000000D+00 E=-3.120269D-02 + MO Center= 8.1D-02, -1.4D+00, -3.6D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.552835 1 Li s 131 -17.421533 7 Li s - 73 -15.563333 5 Li s 17 4.748465 1 Li pz - 132 -4.715391 7 Li px 76 -4.587878 5 Li pz - 102 -4.107277 6 Li s 15 4.035761 1 Li px - 104 2.925480 6 Li py 10 2.474074 1 Li s + 14 38.023592 1 Li s 73 -16.124219 5 Li s + 131 -15.318288 7 Li s 102 -6.109312 6 Li s + 15 4.991941 1 Li px 17 4.552424 1 Li pz + 76 -4.405563 5 Li pz 10 4.353268 1 Li s + 132 -4.263056 7 Li px 98 -2.589249 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.095650D-02 - MO Center= -2.8D-01, -2.5D+00, -3.0D-01, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.902476D-02 + MO Center= -1.4D+00, -1.1D+00, -1.6D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.042230 7 Li s 73 42.720552 5 Li s - 17 17.377453 1 Li pz 15 -17.205833 1 Li px - 134 6.044336 7 Li pz 74 -5.777352 5 Li px - 75 -5.270700 5 Li py 133 5.203886 7 Li py - 76 5.144830 5 Li pz 132 -4.995405 7 Li px + 14 16.624775 1 Li s 102 -7.864629 6 Li s + 131 -5.421589 7 Li s 10 3.686031 1 Li s + 73 -3.352599 5 Li s 127 -2.371111 7 Li s + 69 -2.244251 5 Li s 134 1.531609 7 Li pz + 103 1.378499 6 Li px 105 1.287617 6 Li pz - Vector 33 Occ=0.000000D+00 E=-2.752400D-02 - MO Center= -1.2D+00, -1.2D+00, -7.4D-01, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.694654D-02 + MO Center= -1.3D+00, -1.9D+00, -1.1D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 56.156578 1 Li s 131 -20.582936 7 Li s - 73 -19.922726 5 Li s 102 -14.856659 6 Li s - 134 5.308724 7 Li pz 16 5.068099 1 Li py - 74 4.635252 5 Li px 17 2.805258 1 Li pz - 103 2.808002 6 Li px 76 -2.458982 5 Li pz + 131 -60.040306 7 Li s 73 58.810348 5 Li s + 17 25.300582 1 Li pz 15 -25.066080 1 Li px + 134 9.801174 7 Li pz 74 -9.509890 5 Li px + 132 -6.955781 7 Li px 76 6.833837 5 Li pz + 75 -5.407718 5 Li py 133 5.400477 7 Li py - Vector 34 Occ=0.000000D+00 E=-2.687016D-02 - MO Center= 4.2D-01, -5.2D-01, -3.2D-01, r^2= 8.6D+01 + Vector 34 Occ=0.000000D+00 E=-2.549480D-02 + MO Center= 1.2D+00, -1.3D+00, 5.5D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.534037 5 Li s 15 -5.143212 1 Li px - 17 4.883749 1 Li pz 14 -4.701922 1 Li s - 105 -4.367908 6 Li pz 74 -4.207930 5 Li px - 103 3.976263 6 Li px 131 -3.968747 7 Li s - 134 3.311155 7 Li pz 69 1.086066 5 Li s + 14 5.356584 1 Li s 105 4.236573 6 Li pz + 103 -3.689752 6 Li px 74 3.164859 5 Li px + 53 -2.193624 4 H s 73 -2.073073 5 Li s + 134 -2.074531 7 Li pz 15 2.000745 1 Li px + 33 1.957225 2 H s 131 -1.854669 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.522285D-02 - MO Center= 2.2D-01, -3.6D-01, -5.3D-02, r^2= 6.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.505001D-02 + MO Center= -1.7D-01, -2.6D-01, 2.4D-01, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.348091 6 Li s 14 -24.696416 1 Li s - 73 -7.048648 5 Li s 105 -6.579268 6 Li pz - 103 -6.241047 6 Li px 17 -6.037309 1 Li pz - 15 -5.520680 1 Li px 131 -4.460926 7 Li s - 10 -4.274807 1 Li s 127 2.340361 7 Li s + 14 37.977074 1 Li s 73 -19.232594 5 Li s + 131 -17.810832 7 Li s 134 5.035917 7 Li pz + 74 4.612445 5 Li px 76 -3.337852 5 Li pz + 98 2.754816 6 Li s 132 -2.767764 7 Li px + 10 -2.657610 1 Li s 16 2.546373 1 Li py - Vector 36 Occ=0.000000D+00 E=-2.368087D-02 - MO Center= 5.6D-01, -9.3D-01, 7.4D-02, r^2= 6.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.336210D-02 + MO Center= -2.1D+00, -6.1D-01, -1.4D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.620725 6 Li s 14 -15.341191 1 Li s - 131 -14.624179 7 Li s 103 -6.960326 6 Li px - 10 5.789067 1 Li s 105 -5.084672 6 Li pz - 15 -5.050004 1 Li px 73 -3.667258 5 Li s - 17 -3.231905 1 Li pz 132 -3.236934 7 Li px + 102 8.530280 6 Li s 14 -6.162603 1 Li s + 17 -6.069180 1 Li pz 103 -5.191796 6 Li px + 132 -3.801379 7 Li px 15 3.541544 1 Li px + 76 3.044659 5 Li pz 33 -2.795807 2 H s + 105 2.433106 6 Li pz 53 2.387054 4 H s - Vector 37 Occ=0.000000D+00 E=-2.331931D-02 - MO Center= -2.0D+00, -2.9D-02, -8.7D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.294817D-02 + MO Center= 1.4D-01, -1.2D+00, -3.5D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.605374 5 Li s 131 -15.320569 7 Li s - 102 -7.760268 6 Li s 76 5.427063 5 Li pz - 132 -4.636327 7 Li px 105 4.225965 6 Li pz - 17 4.102731 1 Li pz 53 2.641738 4 H s - 33 -2.599070 2 H s 14 2.443704 1 Li s + 102 50.509246 6 Li s 14 -41.585467 1 Li s + 105 -9.122275 6 Li pz 103 -8.063351 6 Li px + 15 -7.848019 1 Li px 17 -7.308525 1 Li pz + 73 -6.161053 5 Li s 131 -3.075088 7 Li s + 76 -2.180712 5 Li pz 150 -2.125724 8 H s - Vector 38 Occ=0.000000D+00 E=-2.096272D-02 - MO Center= -3.6D-02, -6.5D-01, -4.4D-02, r^2= 5.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.031664D-02 + MO Center= 6.6D-01, -8.7D-01, 6.6D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.874156 1 Li s 102 -17.663745 6 Li s - 98 -8.059250 6 Li s 131 -6.053821 7 Li s - 73 -5.121817 5 Li s 10 4.271903 1 Li s - 17 3.755673 1 Li pz 15 3.580420 1 Li px - 53 3.328614 4 H s 16 3.255556 1 Li py + 14 34.239058 1 Li s 131 -15.525627 7 Li s + 73 -14.561486 5 Li s 98 -8.440579 6 Li s + 10 4.543773 1 Li s 16 4.433729 1 Li py + 134 3.514786 7 Li pz 53 3.297715 4 H s + 74 3.304634 5 Li px 33 3.166524 2 H s - Vector 39 Occ=0.000000D+00 E=-1.591878D-02 - MO Center= -3.7D-01, 5.6D-01, -3.5D-01, r^2= 6.2D+01 + Vector 39 Occ=0.000000D+00 E=-1.452414D-02 + MO Center= -1.3D+00, 1.4D-01, -1.4D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.525965 5 Li s 131 -21.661736 7 Li s - 15 -10.416507 1 Li px 17 10.455261 1 Li pz - 69 -5.538367 5 Li s 127 5.551426 7 Li s - 11 4.167243 1 Li px 74 -4.154464 5 Li px - 134 4.123044 7 Li pz 13 -3.943304 1 Li pz + 14 22.050427 1 Li s 73 -20.499526 5 Li s + 131 -18.422791 7 Li s 102 17.624580 6 Li s + 10 -5.983658 1 Li s 76 -4.422235 5 Li pz + 132 -4.067748 7 Li px 16 3.759184 1 Li py + 74 3.711636 5 Li px 134 3.403984 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.512125D-02 - MO Center= -2.1D+00, -5.3D-01, -2.0D+00, r^2= 5.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.348662D-02 + MO Center= -3.0D-01, 3.8D-01, 9.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.093974 1 Li s 131 -17.433630 7 Li s - 73 -16.106591 5 Li s 102 11.958400 6 Li s - 10 -6.586547 1 Li s 16 3.825339 1 Li py - 76 -3.655990 5 Li pz 132 -3.639947 7 Li px - 33 2.787338 2 H s 53 2.750649 4 H s + 131 19.976474 7 Li s 73 -17.679215 5 Li s + 17 -8.728575 1 Li pz 15 8.592461 1 Li px + 69 6.107258 5 Li s 127 -6.096372 7 Li s + 13 4.523546 1 Li pz 134 -4.425087 7 Li pz + 11 -4.395458 1 Li px 74 3.882904 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.186769D-02 - MO Center= 6.0D-01, 1.3D+00, 5.8D-01, r^2= 5.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.256489D-02 + MO Center= 1.0D-01, 6.7D-01, -5.0D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.114147 1 Li s 73 -12.105810 5 Li s - 131 -11.654714 7 Li s 102 -8.490547 6 Li s - 98 -5.948529 6 Li s 10 5.311332 1 Li s - 16 5.181000 1 Li py 74 3.490978 5 Li px - 134 3.442410 7 Li pz 99 2.079911 6 Li px + 14 10.019615 1 Li s 10 4.992949 1 Li s + 98 -4.910034 6 Li s 73 -4.315571 5 Li s + 131 -3.492312 7 Li s 102 -2.397526 6 Li s + 16 2.339532 1 Li py 74 1.985463 5 Li px + 150 1.908954 8 H s 13 1.896479 1 Li pz - Vector 42 Occ=0.000000D+00 E=-1.412494D-04 - MO Center= -2.6D-01, -2.0D+00, 2.3D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E=-2.459223D-03 + MO Center= -3.1D-01, -1.9D+00, -2.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.069143 6 Li s 73 -7.753001 5 Li s - 131 -6.597923 7 Li s 14 4.764202 1 Li s - 98 -2.340546 6 Li s 33 2.132788 2 H s - 69 -2.021236 5 Li s 127 -2.030519 7 Li s - 53 1.720073 4 H s 76 -1.727339 5 Li pz + 14 4.789622 1 Li s 73 -1.599653 5 Li s + 131 -1.533201 7 Li s 102 -1.401365 6 Li s + 33 0.951186 2 H s 12 0.825325 1 Li py + 53 0.804342 4 H s 100 0.787783 6 Li py + 16 -0.729157 1 Li py 129 0.704509 7 Li py - Vector 43 Occ=0.000000D+00 E= 1.545076D-03 - MO Center= 3.7D-01, 4.3D-01, 5.6D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 1.681175D-03 + MO Center= 6.7D-01, -3.4D-01, 7.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.190979 1 Li s 102 -18.118836 6 Li s - 127 4.337722 7 Li s 69 4.035705 5 Li s - 105 3.532155 6 Li pz 103 3.491359 6 Li px - 98 3.138642 6 Li s 131 -2.864272 7 Li s - 33 -2.546061 2 H s 17 2.413019 1 Li pz + 14 25.518547 1 Li s 102 -22.565933 6 Li s + 103 3.937430 6 Li px 105 3.949730 6 Li pz + 127 3.851322 7 Li s 69 3.661684 5 Li s + 131 -3.661214 7 Li s 98 3.470210 6 Li s + 33 -3.001594 2 H s 17 2.868141 1 Li pz - Vector 44 Occ=0.000000D+00 E= 4.557659D-03 - MO Center= -2.3D-01, -2.5D+00, -2.3D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 5.565123D-03 + MO Center= -3.5D-01, -2.5D+00, -3.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.412435 7 Li s 73 24.116533 5 Li s - 15 -11.483281 1 Li px 17 11.289744 1 Li pz - 53 4.161506 4 H s 33 -4.104111 2 H s - 134 3.236570 7 Li pz 74 -3.196833 5 Li px - 75 -3.093410 5 Li py 133 2.846223 7 Li py + 131 -26.857012 7 Li s 73 26.206011 5 Li s + 15 -11.935569 1 Li px 17 11.962898 1 Li pz + 53 6.152004 4 H s 33 -5.992419 2 H s + 134 4.030511 7 Li pz 74 -3.912680 5 Li px + 69 -3.568563 5 Li s 127 3.352059 7 Li s - Vector 45 Occ=0.000000D+00 E= 7.099847D-03 - MO Center= -6.0D-01, -2.8D-01, -9.7D-01, r^2= 4.7D+01 + Vector 45 Occ=0.000000D+00 E= 8.441163D-03 + MO Center= -5.7D-01, -1.9D+00, -1.7D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.148567 1 Li s 102 -9.942288 6 Li s - 131 -5.736665 7 Li s 17 3.579721 1 Li pz - 10 -2.410986 1 Li s 73 -2.145656 5 Li s - 15 1.875557 1 Li px 72 1.661186 5 Li pz - 132 -1.622097 7 Li px 103 1.557788 6 Li px + 15 6.457410 1 Li px 73 -6.415670 5 Li s + 131 6.236250 7 Li s 14 6.044870 1 Li s + 102 -5.507911 6 Li s 17 -3.722519 1 Li pz + 105 2.403852 6 Li pz 10 -1.623593 1 Li s + 11 -1.625466 1 Li px 72 1.498257 5 Li pz - Vector 46 Occ=0.000000D+00 E= 7.344577D-03 - MO Center= -1.0D+00, -2.1D+00, -1.1D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.586100D-03 + MO Center= -1.6D+00, -1.1D+00, -5.4D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.430467 7 Li s 73 8.964314 5 Li s - 53 3.355260 4 H s 33 -3.203578 2 H s - 15 -2.314368 1 Li px 102 1.936784 6 Li s - 103 -1.942590 6 Li px 17 1.846555 1 Li pz - 75 -1.585169 5 Li py 133 1.529109 7 Li py + 14 9.811979 1 Li s 102 -8.762331 6 Li s + 17 5.870978 1 Li pz 131 -4.967926 7 Li s + 73 4.390334 5 Li s 10 -2.485472 1 Li s + 103 2.430299 6 Li px 128 1.778829 7 Li px + 13 -1.536906 1 Li pz 15 -1.462008 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.564966D-02 - MO Center= -5.9D-01, -3.8D-01, -6.5D-01, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 1.486760D-02 + MO Center= -6.4D-01, -1.3D-01, -7.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.731047 5 Li s 131 -13.145563 7 Li s - 33 -3.828400 2 H s 15 -3.594105 1 Li px - 53 3.594008 4 H s 17 3.309098 1 Li pz - 76 2.479113 5 Li pz 132 -2.360105 7 Li px - 74 -2.175931 5 Li px 134 2.115595 7 Li pz + 131 -11.665822 7 Li s 73 11.599235 5 Li s + 15 -3.177379 1 Li px 17 3.167182 1 Li pz + 33 -2.561986 2 H s 53 2.570270 4 H s + 76 2.014281 5 Li pz 132 -2.022315 7 Li px + 134 1.998727 7 Li pz 74 -1.971869 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.746101D-02 - MO Center= 6.1D-01, -1.6D+00, 5.6D-01, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 1.845963D-02 + MO Center= 6.3D-01, -1.5D+00, 5.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.937727 6 Li s 73 -17.102069 5 Li s - 131 -16.670383 7 Li s 14 11.565669 1 Li s - 98 -8.148035 6 Li s 76 -4.108889 5 Li pz - 132 -4.058095 7 Li px 103 -3.432125 6 Li px - 105 -3.299214 6 Li pz 16 3.137139 1 Li py + 102 23.247077 6 Li s 73 -19.866064 5 Li s + 131 -19.680040 7 Li s 14 16.728989 1 Li s + 98 -7.298022 6 Li s 76 -4.813968 5 Li pz + 132 -4.744941 7 Li px 103 -3.158050 6 Li px + 105 -3.106031 6 Li pz 16 2.882273 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.353483D-02 - MO Center= -1.0D+00, -1.3D+00, -9.8D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.351234D-02 + MO Center= -8.2D-01, -1.0D+00, -8.4D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.768967 1 Li s 102 -25.451301 6 Li s - 15 5.358906 1 Li px 17 4.589110 1 Li pz - 103 4.310203 6 Li px 105 4.295437 6 Li pz - 10 -4.218426 1 Li s 98 4.010857 6 Li s - 16 2.520159 1 Li py 11 -1.451794 1 Li px + 14 41.330504 1 Li s 102 -31.647431 6 Li s + 15 6.391935 1 Li px 17 5.906277 1 Li pz + 98 5.799824 6 Li s 10 -5.614503 1 Li s + 103 5.447529 6 Li px 105 5.365545 6 Li pz + 73 -4.746275 5 Li s 131 -4.022740 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.795176D-02 - MO Center= -8.2D-01, -7.4D-01, -1.0D+00, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.806748D-02 + MO Center= -3.2D-01, -9.1D-01, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.822061 7 Li s 73 25.580091 5 Li s - 17 10.572952 1 Li pz 15 -9.950636 1 Li px - 33 4.668075 2 H s 134 4.359796 7 Li pz - 53 -4.296749 4 H s 74 -4.253198 5 Li px - 75 -2.860300 5 Li py 76 2.804582 5 Li pz + 14 19.685779 1 Li s 73 -8.877608 5 Li s + 131 -7.755309 7 Li s 98 3.951073 6 Li s + 102 -2.838580 6 Li s 74 1.898674 5 Li px + 10 -1.821574 1 Li s 100 1.761401 6 Li py + 134 1.693264 7 Li pz 127 -1.651263 7 Li s - Vector 51 Occ=0.000000D+00 E= 2.939672D-02 - MO Center= 1.7D-01, -9.6D-01, 8.3D-02, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 2.945928D-02 + MO Center= -8.6D-01, -9.4D-01, -7.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.273570 7 Li s 73 21.901544 5 Li s - 17 6.698881 1 Li pz 15 -6.178850 1 Li px - 132 -4.259139 7 Li px 69 -4.217332 5 Li s - 76 4.112647 5 Li pz 127 3.895832 7 Li s - 105 3.619426 6 Li pz 103 -3.336531 6 Li px + 131 -29.837227 7 Li s 73 28.847974 5 Li s + 17 13.468660 1 Li pz 15 -12.963926 1 Li px + 134 5.595882 7 Li pz 74 -5.342965 5 Li px + 33 4.481809 2 H s 53 -4.308228 4 H s + 13 -2.764939 1 Li pz 11 2.738896 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.115346D-02 - MO Center= -3.1D-01, -4.1D-01, -3.1D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.049868D-02 + MO Center= -6.2D-02, -1.1D+00, -5.9D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.597072 1 Li s 131 -9.497559 7 Li s - 73 -8.840559 5 Li s 102 -8.494265 6 Li s - 98 5.867264 6 Li s 127 -3.065877 7 Li s - 69 -2.978964 5 Li s 16 2.946811 1 Li py - 10 -2.620224 1 Li s 17 2.165094 1 Li pz + 131 -29.439287 7 Li s 73 28.892362 5 Li s + 17 9.818643 1 Li pz 15 -9.507519 1 Li px + 132 -4.752254 7 Li px 76 4.727526 5 Li pz + 69 -4.446349 5 Li s 127 4.433115 7 Li s + 105 3.780754 6 Li pz 103 -3.630002 6 Li px - Vector 53 Occ=0.000000D+00 E= 3.327659D-02 - MO Center= -1.1D-01, -2.1D+00, -3.1D-01, r^2= 2.9D+01 + Vector 53 Occ=0.000000D+00 E= 3.515099D-02 + MO Center= -2.0D-01, -2.2D+00, -3.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.251712 1 Li s 102 -17.688622 6 Li s - 73 -13.561836 5 Li s 131 -11.469805 7 Li s - 53 4.940299 4 H s 33 4.393276 2 H s - 15 3.928864 1 Li px 98 -3.568099 6 Li s - 17 3.091394 1 Li pz 16 2.953455 1 Li py + 14 31.799855 1 Li s 102 -11.250647 6 Li s + 73 -10.853482 5 Li s 131 -9.432106 7 Li s + 53 4.407904 4 H s 33 3.999824 2 H s + 98 -3.981971 6 Li s 15 2.728130 1 Li px + 74 2.340034 5 Li px 134 2.144489 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.853415D-02 - MO Center= -5.9D-01, -1.5D+00, -6.1D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.847828D-02 + MO Center= -6.1D-01, -1.5D+00, -6.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.527308 1 Li s 73 -12.685330 5 Li s - 131 -12.596309 7 Li s 10 -11.325721 1 Li s - 53 -5.293274 4 H s 33 -5.098148 2 H s - 127 5.022121 7 Li s 69 4.992598 5 Li s - 102 -4.415732 6 Li s 98 4.219404 6 Li s + 14 28.755946 1 Li s 131 -13.035994 7 Li s + 73 -12.839007 5 Li s 10 -9.918034 1 Li s + 53 -6.064402 4 H s 33 -5.644836 2 H s + 69 5.092669 5 Li s 127 5.018652 7 Li s + 98 4.363256 6 Li s 134 2.868989 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.801552D-02 - MO Center= -8.2D-01, -1.1D+00, -8.5D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.435474D-02 + MO Center= -8.4D-01, -1.0D+00, -8.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.496620 1 Li s 73 -7.347206 5 Li s - 98 -6.252063 6 Li s 131 -6.220797 7 Li s - 33 4.125623 2 H s 53 3.737630 4 H s - 102 3.634087 6 Li s 16 2.807658 1 Li py - 10 -2.649775 1 Li s 12 -2.224396 1 Li py + 14 13.436320 1 Li s 73 -8.564381 5 Li s + 131 -8.207250 7 Li s 98 -6.864792 6 Li s + 33 4.748495 2 H s 53 4.717803 4 H s + 102 3.928755 6 Li s 16 2.907463 1 Li py + 74 2.103485 5 Li px 12 -2.066864 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.409359D-02 - MO Center= -1.1D-01, -5.3D-01, -2.3D-03, r^2= 2.9D+01 + Vector 56 Occ=0.000000D+00 E= 6.339083D-02 + MO Center= -2.9D-02, -8.3D-01, 6.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.159076 7 Li s 73 -8.228294 5 Li s - 53 -5.167451 4 H s 127 -5.000886 7 Li s - 69 4.717073 5 Li s 33 4.450200 2 H s - 15 2.586992 1 Li px 17 -2.565053 1 Li pz - 134 -1.922235 7 Li pz 132 1.859256 7 Li px + 53 -5.314495 4 H s 131 5.243197 7 Li s + 33 5.161135 2 H s 127 -4.648162 7 Li s + 69 4.380261 5 Li s 73 -4.396853 5 Li s + 128 -1.679973 7 Li px 72 1.610864 5 Li pz + 134 -1.459754 7 Li pz 52 1.396585 4 H s - Vector 57 Occ=0.000000D+00 E= 7.620395D-02 - MO Center= -6.4D-01, -1.1D+00, -5.0D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.384539D-02 + MO Center= -6.8D-01, -1.2D+00, -6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -7.030022 2 H s 10 6.937968 1 Li s - 53 -6.848574 4 H s 13 2.361024 1 Li pz - 11 2.066508 1 Li px 94 1.554286 6 Li s - 12 1.213199 1 Li py 69 1.191980 5 Li s - 127 1.094531 7 Li s 97 -0.921101 6 Li pz + 53 -7.121859 4 H s 33 -7.008106 2 H s + 10 6.839116 1 Li s 14 -2.967135 1 Li s + 13 2.334487 1 Li pz 11 2.281971 1 Li px + 94 1.714582 6 Li s 131 1.679776 7 Li s + 73 1.554471 5 Li s 69 1.426831 5 Li s - Vector 58 Occ=0.000000D+00 E= 8.077083D-02 - MO Center= 4.7D-01, 3.0D+00, 4.8D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 8.377068D-02 + MO Center= 4.7D-01, 2.4D+00, 3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.188599 6 Li s 14 -9.088086 1 Li s - 131 -5.226470 7 Li s 150 -5.044204 8 H s - 43 4.790966 3 H s 73 -4.293163 5 Li s - 103 -3.175508 6 Li px 105 -3.161824 6 Li pz - 33 2.725971 2 H s 53 2.736393 4 H s + 102 17.372770 6 Li s 14 -7.010568 1 Li s + 131 -6.138875 7 Li s 150 -4.251138 8 H s + 43 3.959068 3 H s 73 -3.552399 5 Li s + 33 3.372221 2 H s 53 3.370600 4 H s + 69 -2.978020 5 Li s 103 -2.964636 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.129894D-02 - MO Center= -5.1D-01, -1.5D+00, -6.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.456811D-02 + MO Center= -5.5D-01, -1.2D+00, -5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.924107 5 Li s 131 -4.934580 7 Li s - 127 4.790106 7 Li s 69 -4.566586 5 Li s - 11 4.017631 1 Li px 13 -3.670270 1 Li pz - 17 3.180993 1 Li pz 15 -2.855409 1 Li px - 102 -1.824370 6 Li s 70 1.767047 5 Li px + 73 7.765892 5 Li s 131 -5.964829 7 Li s + 127 5.409715 7 Li s 69 -4.764489 5 Li s + 11 4.304917 1 Li px 13 -3.861369 1 Li pz + 17 3.807206 1 Li pz 102 -3.754983 6 Li s + 15 -3.124533 1 Li px 130 -2.047156 7 Li pz - Vector 60 Occ=0.000000D+00 E= 8.925284D-02 - MO Center= -1.3D-02, -6.6D-01, 2.4D-02, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.000810D-02 + MO Center= 5.9D-02, 1.4D-01, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.901631 1 Li s 98 -6.301574 6 Li s - 131 -3.996656 7 Li s 73 -3.976028 5 Li s - 33 3.669443 2 H s 53 3.662252 4 H s - 10 3.263868 1 Li s 102 -3.046162 6 Li s - 127 -2.510341 7 Li s 69 -2.286346 5 Li s + 14 11.517348 1 Li s 102 -6.983829 6 Li s + 98 -5.657546 6 Li s 10 3.820291 1 Li s + 43 -2.703527 3 H s 33 2.624262 2 H s + 150 2.540348 8 H s 53 2.498994 4 H s + 73 -2.138027 5 Li s 127 -2.108743 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.104659D-01 - MO Center= -6.2D-01, -7.3D-01, -5.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.036264D-01 + MO Center= -4.7D-01, -9.2D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.399444 2 H s 53 -2.345561 4 H s - 11 1.057994 1 Li px 13 -1.025668 1 Li pz - 52 0.915479 4 H s 32 -0.876505 2 H s - 83 0.551781 5 Li dxx 146 -0.553672 7 Li dzz - 142 0.469029 7 Li dxy 143 -0.446105 7 Li dxz + 53 -2.872168 4 H s 33 2.733390 2 H s + 32 -0.794018 2 H s 52 0.782366 4 H s + 11 0.643080 1 Li px 13 -0.640568 1 Li pz + 87 -0.517298 5 Li dyz 142 0.511706 7 Li dxy + 84 -0.462005 5 Li dxy 83 0.458385 5 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.203354D-01 - MO Center= -2.8D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.239951D-01 + MO Center= -1.6D-02, -1.3D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.048130 4 H s 10 2.906288 1 Li s - 33 -2.237268 2 H s 11 1.172430 1 Li px - 98 -1.169842 6 Li s 94 1.112419 6 Li s - 14 1.090638 1 Li s 13 0.815346 1 Li pz - 99 0.819332 6 Li px 97 -0.705112 6 Li pz + 53 -3.778559 4 H s 10 3.629618 1 Li s + 33 -2.864392 2 H s 13 1.490076 1 Li pz + 94 1.221078 6 Li s 131 1.061472 7 Li s + 69 0.887969 5 Li s 97 -0.849004 6 Li pz + 11 0.783511 1 Li px 102 -0.743351 6 Li s - Vector 63 Occ=0.000000D+00 E= 1.264690D-01 - MO Center= -2.0D-01, -8.6D-01, -4.1D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252932D-01 + MO Center= -9.6D-01, -9.6D-01, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.673188 2 H s 53 -3.044604 4 H s - 13 -1.951131 1 Li pz 11 1.657868 1 Li px - 73 1.562726 5 Li s 131 -1.510461 7 Li s - 69 -1.213583 5 Li s 17 1.118340 1 Li pz - 15 -1.049083 1 Li px 127 1.033620 7 Li s + 131 -3.653561 7 Li s 73 3.631917 5 Li s + 127 3.318264 7 Li s 69 -3.223039 5 Li s + 11 2.536271 1 Li px 13 -2.239477 1 Li pz + 33 -2.240905 2 H s 15 -1.836115 1 Li px + 17 1.788053 1 Li pz 53 1.410767 4 H s - Vector 64 Occ=0.000000D+00 E= 1.348912D-01 - MO Center= -4.7D-01, -9.6D-01, -5.1D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.323607D-01 + MO Center= -2.2D-01, -1.2D+00, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.604976 1 Li s 98 -3.047818 6 Li s - 53 2.129908 4 H s 14 1.931771 1 Li s - 69 -1.894617 5 Li s 33 1.873557 2 H s - 127 -1.862989 7 Li s 102 -1.246057 6 Li s - 101 1.073421 6 Li pz 99 1.055180 6 Li px + 53 -5.157385 4 H s 33 5.049367 2 H s + 13 -1.264068 1 Li pz 11 1.161608 1 Li px + 65 0.833056 5 Li s 95 0.823558 6 Li px + 123 -0.826397 7 Li s 144 -0.813579 7 Li dyy + 97 -0.787772 6 Li pz 86 0.772115 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.384807D-01 - MO Center= -5.9D-01, -8.9D-01, -5.8D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.342130D-01 + MO Center= -3.6D-01, -1.1D+00, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.769444 4 H s 33 3.706174 2 H s - 131 3.462097 7 Li s 73 -3.346216 5 Li s - 127 -1.492599 7 Li s 69 1.471165 5 Li s - 17 -1.456177 1 Li pz 15 1.436185 1 Li px - 143 -0.709951 7 Li dxz 85 0.688593 5 Li dxz + 98 2.140526 6 Li s 10 -1.916336 1 Li s + 33 -1.814608 2 H s 53 -1.571819 4 H s + 14 -1.345137 1 Li s 127 1.284469 7 Li s + 69 1.264074 5 Li s 102 1.188021 6 Li s + 99 -0.902205 6 Li px 101 -0.853942 6 Li pz - Vector 66 Occ=0.000000D+00 E= 1.534840D-01 - MO Center= -5.5D-01, -7.7D-01, -5.3D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.492230D-01 + MO Center= -6.1D-01, -9.0D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.795389 1 Li s 98 -3.745459 6 Li s - 33 3.170159 2 H s 53 2.900229 4 H s - 127 -1.512699 7 Li s 69 -1.417606 5 Li s - 102 1.187651 6 Li s 12 1.139485 1 Li py - 84 1.110952 5 Li dxy 145 1.109906 7 Li dyz + 98 -3.446677 6 Li s 33 3.400787 2 H s + 53 3.353770 4 H s 10 2.477738 1 Li s + 127 -1.249389 7 Li s 69 -1.220112 5 Li s + 84 1.153582 5 Li dxy 145 1.152407 7 Li dyz + 94 -0.880845 6 Li s 6 -0.829032 1 Li s - Vector 67 Occ=0.000000D+00 E= 1.712301D-01 - MO Center= 8.8D-02, -1.0D+00, 6.8D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.748031D-01 + MO Center= -3.1D-01, -8.7D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.326603 4 H s 33 1.258457 2 H s - 87 -1.032537 5 Li dyz 32 1.027092 2 H s - 142 1.009509 7 Li dxy 73 -0.980939 5 Li s - 52 -0.973743 4 H s 131 0.972602 7 Li s - 116 -0.904814 6 Li dyz 113 0.858140 6 Li dxy + 102 4.035190 6 Li s 14 -3.121635 1 Li s + 10 2.326265 1 Li s 98 -1.869647 6 Li s + 87 -0.919061 5 Li dyz 142 -0.853610 7 Li dxy + 11 0.797068 1 Li px 13 0.789522 1 Li pz + 103 -0.744527 6 Li px 105 -0.741065 6 Li pz - Vector 68 Occ=0.000000D+00 E= 1.838014D-01 - MO Center= -3.0D-01, -7.1D-01, -2.5D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.756511D-01 + MO Center= 4.8D-02, -1.2D+00, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.666504 6 Li s 14 -2.780591 1 Li s - 10 2.142824 1 Li s 98 -1.554265 6 Li s - 142 -0.985466 7 Li dxy 131 -0.961860 7 Li s - 87 -0.918907 5 Li dyz 73 -0.882668 5 Li s - 103 -0.824038 6 Li px 105 -0.795754 6 Li pz + 53 -1.342127 4 H s 33 1.237071 2 H s + 32 1.107453 2 H s 142 1.098555 7 Li dxy + 52 -1.087521 4 H s 131 1.057218 7 Li s + 87 -1.026552 5 Li dyz 73 -0.963614 5 Li s + 113 0.911813 6 Li dxy 116 -0.901455 6 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.072562D-01 - MO Center= 3.1D-02, -1.3D+00, 3.6D-02, r^2= 1.4D+01 + Vector 69 Occ=0.000000D+00 E= 2.063588D-01 + MO Center= -6.8D-03, -1.3D+00, -4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.408240 1 Li s 10 3.284057 1 Li s - 69 -3.247635 5 Li s 127 -3.262123 7 Li s - 53 3.051352 4 H s 33 2.809200 2 H s - 131 -1.538956 7 Li s 73 -1.396452 5 Li s - 114 1.397363 6 Li dxz 72 -1.201185 5 Li pz + 69 3.112066 5 Li s 127 3.045541 7 Li s + 10 -2.760528 1 Li s 53 -2.248824 4 H s + 33 -2.020487 2 H s 72 1.222324 5 Li pz + 128 1.184066 7 Li px 114 -1.145024 6 Li dxz + 94 0.995718 6 Li s 14 -0.943037 1 Li s - Vector 70 Occ=0.000000D+00 E= 2.179016D-01 - MO Center= -4.1D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 2.229082D-01 + MO Center= 1.3D-01, -1.2D+00, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.051766 2 H s 73 -3.448025 5 Li s - 53 -3.153625 4 H s 131 3.035240 7 Li s - 15 1.828519 1 Li px 17 -1.766978 1 Li pz - 9 -1.387682 1 Li pz 7 1.207645 1 Li px - 32 1.042514 2 H s 84 -1.045203 5 Li dxy + 14 4.873213 1 Li s 98 -2.980354 6 Li s + 73 -2.935486 5 Li s 131 -2.938840 7 Li s + 69 1.420644 5 Li s 127 1.396920 7 Li s + 115 1.076437 6 Li dyy 102 1.060508 6 Li s + 76 -0.802361 5 Li pz 132 -0.788902 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.213484D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 + Vector 71 Occ=0.000000D+00 E= 2.261200D-01 + MO Center= -5.8D-01, -1.5D+00, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.065193 6 Li s 14 -4.540788 1 Li s - 131 2.709891 7 Li s 73 2.613387 5 Li s - 33 -1.917676 2 H s 53 -1.828843 4 H s - 69 -1.543322 5 Li s 127 -1.372706 7 Li s - 101 -1.295980 6 Li pz 99 -1.247304 6 Li px + 33 5.244344 2 H s 73 -4.205196 5 Li s + 131 3.446871 7 Li s 15 2.239860 1 Li px + 17 -2.203483 1 Li pz 98 -1.899969 6 Li s + 9 -1.516143 1 Li pz 53 -1.498872 4 H s + 32 1.405256 2 H s 99 1.173283 6 Li px - Vector 72 Occ=0.000000D+00 E= 2.356624D-01 - MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.272062D-01 + MO Center= -5.4D-02, -1.5D+00, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -6.608476 6 Li s 53 6.549812 4 H s - 33 6.499780 2 H s 14 4.986011 1 Li s - 6 -2.092902 1 Li s 73 -1.712014 5 Li s - 131 -1.644773 7 Li s 101 1.599035 6 Li pz - 99 1.509556 6 Li px 32 1.362705 2 H s + 53 9.160848 4 H s 98 -8.510096 6 Li s + 33 7.385577 2 H s 14 3.410878 1 Li s + 131 -2.868336 7 Li s 6 -2.168590 1 Li s + 94 -2.152377 6 Li s 101 1.956845 6 Li pz + 52 1.726062 4 H s 65 -1.714885 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.458282D-01 - MO Center= 1.2D-01, -1.0D+00, 3.5D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.445667D-01 + MO Center= 6.6D-02, -1.1D+00, -3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.468480 4 H s 69 -2.846761 5 Li s - 131 -2.773133 7 Li s 127 2.723192 7 Li s - 33 -2.547750 2 H s 73 2.179711 5 Li s - 52 1.794432 4 H s 32 -1.506447 2 H s - 72 -1.085211 5 Li pz 128 1.071709 7 Li px + 53 -3.876167 4 H s 33 3.566809 2 H s + 69 3.011368 5 Li s 127 -2.941649 7 Li s + 131 2.084881 7 Li s 52 -2.000096 4 H s + 32 1.840456 2 H s 73 -1.844760 5 Li s + 68 1.262112 5 Li pz 65 1.219315 5 Li s - Vector 74 Occ=0.000000D+00 E= 2.569538D-01 - MO Center= -9.3D-01, -1.4D+00, -9.1D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.583074D-01 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.446564 1 Li dzz 24 1.425517 1 Li dxx - 52 -1.295258 4 H s 32 1.057524 2 H s - 9 -0.577942 1 Li pz 127 0.540993 7 Li s - 146 -0.495565 7 Li dzz 83 0.481943 5 Li dxx - 7 0.462861 1 Li px 69 -0.415872 5 Li s + 32 1.635605 2 H s 52 -1.572883 4 H s + 24 1.384924 1 Li dxx 29 -1.381066 1 Li dzz + 28 0.696875 1 Li dyz 53 -0.628384 4 H s + 25 -0.623178 1 Li dxy 9 -0.556222 1 Li pz + 7 0.551630 1 Li px 97 -0.490683 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.717135D-01 - MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.628103D-01 + MO Center= -3.9D-01, -1.2D+00, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.409879 1 Li s 102 -5.283152 6 Li s - 33 -2.542182 2 H s 53 -2.420117 4 H s - 98 1.331639 6 Li s 10 1.253186 1 Li s - 131 -1.246865 7 Li s 113 1.216006 6 Li dxy - 25 1.158822 1 Li dxy 116 1.164139 6 Li dyz + 14 6.043747 1 Li s 102 -4.309030 6 Li s + 25 1.492113 1 Li dxy 28 1.448253 1 Li dyz + 113 1.246349 6 Li dxy 116 1.244277 6 Li dyz + 32 1.221366 2 H s 52 1.190243 4 H s + 53 -0.983283 4 H s 33 -0.895949 2 H s - Vector 76 Occ=0.000000D+00 E= 2.742445D-01 - MO Center= 6.8D-02, -8.6D-01, 2.3D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.737830D-01 + MO Center= 2.1D-01, -1.1D+00, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.746676 6 Li s 32 -4.380960 2 H s - 14 -4.082642 1 Li s 73 3.957594 5 Li s - 33 -3.920436 2 H s 52 -3.920342 4 H s - 102 -3.773024 6 Li s 53 -3.663667 4 H s - 95 -3.324562 6 Li px 97 -3.254832 6 Li pz + 102 -5.621144 6 Li s 94 5.218865 6 Li s + 32 -4.014909 2 H s 52 -3.956913 4 H s + 33 -3.880272 2 H s 53 -3.850735 4 H s + 95 -3.579543 6 Li px 97 -3.564261 6 Li pz + 123 2.859133 7 Li s 65 2.691930 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.939953D-01 - MO Center= -1.1D-01, -1.1D+00, -5.4D-02, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.929521D-01 + MO Center= -2.7D-01, -1.2D+00, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.836155 1 Li s 102 -10.968822 6 Li s - 10 -6.143460 1 Li s 73 -4.382996 5 Li s - 6 -3.978030 1 Li s 7 -3.961735 1 Li px - 9 -3.750330 1 Li pz 97 -3.702578 6 Li pz - 94 3.563497 6 Li s 98 3.022882 6 Li s + 14 17.482614 1 Li s 102 -11.517154 6 Li s + 10 -5.860782 1 Li s 6 -4.303283 1 Li s + 7 -4.138560 1 Li px 73 -4.064129 5 Li s + 9 -3.946428 1 Li pz 97 -3.709187 6 Li pz + 94 3.328299 6 Li s 33 3.102915 2 H s - Vector 78 Occ=0.000000D+00 E= 2.997087D-01 - MO Center= -3.6D-01, -1.1D+00, -3.3D-01, r^2= 1.9D+01 + Vector 78 Occ=0.000000D+00 E= 2.960437D-01 + MO Center= -3.0D-01, -1.3D+00, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.629680 7 Li s 73 -7.730743 5 Li s - 53 -5.783453 4 H s 52 -5.495182 4 H s - 32 4.656946 2 H s 33 4.502604 2 H s - 14 -3.494898 1 Li s 95 3.172476 6 Li px - 68 3.080979 5 Li pz 123 -3.037673 7 Li s + 131 7.882693 7 Li s 73 -6.345785 5 Li s + 53 -6.122653 4 H s 52 -5.588445 4 H s + 33 4.988902 2 H s 32 4.829940 2 H s + 14 -3.507251 1 Li s 95 3.441984 6 Li px + 68 3.084163 5 Li pz 65 2.923871 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.273270D-01 - MO Center= -4.1D-01, -5.2D-01, -6.3D-01, r^2= 2.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.292936D-01 + MO Center= -7.2D-01, -1.1D+00, -8.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.087967 6 Li s 73 -4.031763 5 Li s - 131 -3.195685 7 Li s 65 2.958873 5 Li s - 10 -2.923731 1 Li s 123 2.665294 7 Li s - 26 2.538709 1 Li dxz 94 -2.057121 6 Li s - 69 1.915824 5 Li s 95 1.844205 6 Li px + 73 4.905496 5 Li s 131 -4.426761 7 Li s + 15 -2.092834 1 Li px 17 2.101156 1 Li pz + 69 -1.973267 5 Li s 127 1.783630 7 Li s + 9 -1.535250 1 Li pz 7 1.460237 1 Li px + 28 -1.417433 1 Li dyz 25 1.403009 1 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.423386D-01 - MO Center= -7.2D-01, -1.1D+00, -7.8D-01, r^2= 1.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.304511D-01 + MO Center= -6.0D-01, -6.0D-01, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.830782 5 Li s 131 -4.556099 7 Li s - 17 1.954518 1 Li pz 15 -1.938626 1 Li px - 69 -1.934495 5 Li s 127 1.812974 7 Li s - 7 1.753930 1 Li px 25 1.738856 1 Li dxy - 28 -1.741817 1 Li dyz 9 -1.665603 1 Li pz + 102 5.971739 6 Li s 131 -5.762504 7 Li s + 73 -5.633395 5 Li s 14 5.348062 1 Li s + 10 -3.101316 1 Li s 65 2.699207 5 Li s + 123 2.670919 7 Li s 26 2.227749 1 Li dxz + 33 1.784454 2 H s 94 -1.651754 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.479200D-01 - MO Center= -1.7D-01, 6.3D-01, -2.5D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.418731D-01 + MO Center= 1.1D-01, 1.8D+00, 9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.551805 1 Li s 131 -4.174438 7 Li s - 73 -3.484720 5 Li s 102 -3.215907 6 Li s - 6 -2.823762 1 Li s 10 -2.808258 1 Li s - 98 1.827007 6 Li s 53 -1.634990 4 H s - 127 1.637665 7 Li s 69 1.555536 5 Li s + 14 8.796982 1 Li s 131 -3.245723 7 Li s + 102 -3.153492 6 Li s 73 -3.012639 5 Li s + 6 -1.880758 1 Li s 98 1.715620 6 Li s + 53 -1.693155 4 H s 33 -1.527119 2 H s + 52 -1.318383 4 H s 69 1.286172 5 Li s - Vector 82 Occ=0.000000D+00 E= 3.530068D-01 - MO Center= -6.7D-02, 6.6D-01, 8.1D-02, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.560985D-01 + MO Center= -1.1D-01, -7.4D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.138318 1 Li s 102 -1.738169 6 Li s - 73 1.096463 5 Li s 26 -1.090204 1 Li dxz - 33 1.051062 2 H s 149 -1.000805 8 H s - 6 0.952906 1 Li s 42 -0.945123 3 H s - 27 -0.775101 1 Li dyy 94 0.753222 6 Li s + 14 5.217595 1 Li s 10 -3.512280 1 Li s + 131 -3.431818 7 Li s 6 -2.273408 1 Li s + 73 -2.194167 5 Li s 53 -1.978525 4 H s + 33 -1.580321 2 H s 127 1.508934 7 Li s + 69 1.362860 5 Li s 27 1.321453 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.550101D-01 - MO Center= -2.6D-01, -2.9D-01, -4.2D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.574804D-01 + MO Center= -3.1D-01, -5.6D-01, -2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.854452 5 Li s 131 -9.755896 7 Li s - 53 -3.378226 4 H s 33 3.346025 2 H s - 17 3.163898 1 Li pz 15 -3.097120 1 Li px - 32 2.292946 2 H s 52 -2.241274 4 H s - 65 -2.009049 5 Li s 123 1.844725 7 Li s + 73 12.392786 5 Li s 131 -12.041930 7 Li s + 15 -4.402403 1 Li px 17 4.416882 1 Li pz + 33 3.788134 2 H s 53 -3.774331 4 H s + 52 -2.357243 4 H s 32 2.345297 2 H s + 65 -2.268757 5 Li s 123 2.151964 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.630260D-01 - MO Center= -7.8D-01, -6.1D-01, -6.1D-01, r^2= 1.6D+01 + Vector 84 Occ=0.000000D+00 E= 3.658180D-01 + MO Center= -5.8D-01, -9.1D-01, -7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.957471 5 Li s 125 0.944626 7 Li py - 126 -0.948116 7 Li pz 66 0.929989 5 Li px - 67 -0.914724 5 Li py 131 -0.900055 7 Li s - 7 0.818861 1 Li px 52 -0.790742 4 H s - 121 -0.786524 7 Li py 9 -0.752466 1 Li pz + 67 1.176043 5 Li py 125 -1.101364 7 Li py + 63 -0.849680 5 Li py 71 -0.833424 5 Li py + 121 0.819534 7 Li py 129 0.819046 7 Li py + 127 -0.719900 7 Li s 52 0.605572 4 H s + 126 0.583669 7 Li pz 28 0.564078 1 Li dyz - Vector 85 Occ=0.000000D+00 E= 3.703703D-01 - MO Center= -3.3D-01, -2.2D-01, -4.2D-01, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.692323D-01 + MO Center= -4.5D-01, -3.3D-01, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.114050 1 Li s 102 -4.046341 6 Li s - 131 -3.647418 7 Li s 73 -3.360109 5 Li s - 53 -2.298032 4 H s 33 -2.112230 2 H s - 6 -1.343966 1 Li s 16 1.108932 1 Li py - 127 1.104526 7 Li s 117 1.074143 6 Li dzz + 14 9.034056 1 Li s 102 -3.684181 6 Li s + 131 -2.834187 7 Li s 53 -2.579099 4 H s + 73 -2.550408 5 Li s 33 -2.437739 2 H s + 117 1.240499 6 Li dzz 112 1.204169 6 Li dxx + 127 1.084564 7 Li s 69 1.065304 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.768079D-01 - MO Center= -3.6D-01, -9.4D-01, -5.2D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.758704D-01 + MO Center= -5.0D-01, -8.9D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.941274 1 Li s 33 2.402558 2 H s - 53 2.290823 4 H s 98 -2.290618 6 Li s - 102 -2.191382 6 Li s 10 1.841604 1 Li s - 131 -1.462248 7 Li s 73 -1.283182 5 Li s - 6 1.260029 1 Li s 52 1.245979 4 H s + 14 5.469138 1 Li s 98 -2.523761 6 Li s + 53 2.364425 4 H s 33 2.318641 2 H s + 131 -2.091211 7 Li s 73 -1.937900 5 Li s + 10 1.646774 1 Li s 94 -1.645826 6 Li s + 102 -1.271992 6 Li s 52 1.134198 4 H s - Vector 87 Occ=0.000000D+00 E= 3.837241D-01 - MO Center= 1.2D-01, -1.0D+00, 2.8D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.868105D-01 + MO Center= 1.0D-01, -1.1D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.977332 4 H s 33 1.895386 2 H s - 14 -0.649742 1 Li s 31 0.614610 2 H s - 101 -0.616550 6 Li pz 13 -0.596020 1 Li pz - 51 -0.573216 4 H s 99 0.569315 6 Li px - 142 0.568059 7 Li dxy 11 0.553336 1 Li px + 53 -2.359066 4 H s 33 2.236129 2 H s + 11 0.714635 1 Li px 13 -0.675433 1 Li pz + 126 0.647187 7 Li pz 51 -0.643032 4 H s + 31 0.636414 2 H s 99 0.604473 6 Li px + 117 0.602064 6 Li dzz 101 -0.595107 6 Li pz - Vector 88 Occ=0.000000D+00 E= 3.875289D-01 - MO Center= -2.2D-01, -9.4D-01, -1.9D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 3.878651D-01 + MO Center= -1.9D-01, -9.3D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.790067 1 Li s 73 -4.227814 5 Li s - 131 -4.181433 7 Li s 102 3.148328 6 Li s - 94 -3.032385 6 Li s 98 -2.548027 6 Li s - 117 2.128699 6 Li dzz 112 2.090771 6 Li dxx - 115 2.065528 6 Li dyy 7 -1.562868 1 Li px + 102 4.286584 6 Li s 73 -3.601762 5 Li s + 131 -3.555979 7 Li s 14 3.294006 1 Li s + 94 -2.803524 6 Li s 98 -2.229593 6 Li s + 115 1.968981 6 Li dyy 112 1.927082 6 Li dxx + 117 1.917887 6 Li dzz 7 -1.352901 1 Li px - Vector 89 Occ=0.000000D+00 E= 3.947925D-01 - MO Center= 5.1D-01, -1.0D+00, 4.4D-01, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 3.924291D-01 + MO Center= 5.5D-01, -1.0D+00, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.484094 1 Li s 102 -3.742502 6 Li s - 96 1.464539 6 Li py 92 -1.059187 6 Li py - 100 -1.045505 6 Li py 10 -0.883196 1 Li s - 65 -0.881163 5 Li s 15 0.866158 1 Li px - 17 0.868653 1 Li pz 123 -0.858324 7 Li s + 14 2.514291 1 Li s 102 -2.197222 6 Li s + 96 1.431084 6 Li py 92 -1.065919 6 Li py + 100 -1.042149 6 Li py 123 -0.992297 7 Li s + 65 -0.959004 5 Li s 8 -0.780859 1 Li py + 83 0.637442 5 Li dxx 146 0.635804 7 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.037137D-01 - MO Center= -6.2D-01, -9.3D-01, -5.8D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.094436D-01 + MO Center= -5.0D-01, -1.0D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.082841 1 Li pz 126 1.841277 7 Li pz - 66 -1.807118 5 Li px 7 -1.780781 1 Li px - 95 1.785741 6 Li px 33 1.735452 2 H s - 53 -1.684129 4 H s 83 1.673654 5 Li dxx - 32 1.663421 2 H s 146 -1.666549 7 Li dzz + 52 -2.184016 4 H s 32 2.168355 2 H s + 97 -2.033655 6 Li pz 95 1.966896 6 Li px + 126 1.701182 7 Li pz 66 -1.664254 5 Li px + 53 -1.618978 4 H s 33 1.454217 2 H s + 146 -1.334015 7 Li dzz 83 1.327304 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.164117D-01 - MO Center= -6.1D-01, -1.7D+00, -6.0D-01, r^2= 8.0D+00 + Vector 91 Occ=0.000000D+00 E= 4.142738D-01 + MO Center= -8.5D-01, -1.5D+00, -8.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.626337 1 Li s 131 -2.503622 7 Li s - 73 -2.406659 5 Li s 26 -1.910747 1 Li dxz - 6 -1.872173 1 Li s 10 -1.086258 1 Li s - 8 -1.079564 1 Li py 29 0.975681 1 Li dzz - 24 0.957297 1 Li dxx 4 0.906996 1 Li py + 14 2.686470 1 Li s 8 -1.537253 1 Li py + 73 -1.279316 5 Li s 131 -1.277642 7 Li s + 12 1.170631 1 Li py 4 1.148939 1 Li py + 6 -0.711442 1 Li s 52 -0.696813 4 H s + 94 0.633371 6 Li s 24 0.585299 1 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.244149D-01 - MO Center= -2.3D-01, -1.6D+00, -2.6D-01, r^2= 9.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.255516D-01 + MO Center= -5.2D-02, -1.5D+00, -6.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.620893 1 Li dxz 7 2.919100 1 Li px - 97 2.908271 6 Li pz 95 2.823405 6 Li px - 9 2.704121 1 Li pz 114 -2.578489 6 Li dxz - 6 1.993683 1 Li s 117 -2.000807 6 Li dzz - 112 -1.969405 6 Li dxx 53 1.206867 4 H s + 26 3.525627 1 Li dxz 97 3.071807 6 Li pz + 95 3.041282 6 Li px 114 -2.694683 6 Li dxz + 9 2.618141 1 Li pz 7 2.594809 1 Li px + 112 -2.157421 6 Li dxx 117 -2.148953 6 Li dzz + 6 1.967218 1 Li s 53 1.851406 4 H s - Vector 93 Occ=0.000000D+00 E= 4.483337D-01 - MO Center= -4.4D-01, -1.4D+00, -2.6D-01, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.515330D-01 + MO Center= -6.2D-01, -1.4D+00, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 5.170722 4 H s 32 4.604934 2 H s - 14 -3.247262 1 Li s 53 2.860271 4 H s - 124 -2.718103 7 Li px 33 2.657284 2 H s - 102 2.599057 6 Li s 68 -2.429293 5 Li pz - 26 -2.359873 1 Li dxz 141 -2.239204 7 Li dxx + 53 4.545586 4 H s 52 4.301737 4 H s + 33 4.223078 2 H s 32 4.157486 2 H s + 26 -3.663659 1 Li dxz 124 -2.995601 7 Li px + 98 -2.955257 6 Li s 68 -2.879131 5 Li pz + 141 -2.418743 7 Li dxx 88 -2.292681 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.568252D-01 - MO Center= -2.7D-01, -1.3D+00, -2.9D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.637379D-01 + MO Center= 6.0D-01, 3.9D+00, 6.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.494284 2 H s 52 -4.669483 4 H s - 9 -4.510047 1 Li pz 7 4.324291 1 Li px - 95 2.312543 6 Li px 13 2.189565 1 Li pz - 97 -2.126131 6 Li pz 11 -2.107461 1 Li px - 69 2.071193 5 Li s 127 -1.942148 7 Li s + 131 -1.451935 7 Li s 73 1.425703 5 Li s + 127 -0.654512 7 Li s 69 0.620586 5 Li s + 17 0.451272 1 Li pz 15 -0.443960 1 Li px + 154 -0.407923 8 H px 156 0.407787 8 H pz + 47 -0.401221 3 H px 49 0.400931 3 H pz - Vector 95 Occ=0.000000D+00 E= 4.652297D-01 - MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 4.6D+00 + Vector 95 Occ=0.000000D+00 E= 4.691806D-01 + MO Center= -8.4D-01, -1.5D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.002278 1 Li px 9 -0.963159 1 Li pz - 32 0.955250 2 H s 52 -0.922018 4 H s - 127 0.864655 7 Li s 69 -0.791579 5 Li s - 95 0.611605 6 Li px 97 -0.545873 6 Li pz - 85 0.450616 5 Li dxz 66 0.438810 5 Li px + 32 6.067964 2 H s 9 -4.789309 1 Li pz + 52 -4.687701 4 H s 7 3.902100 1 Li px + 131 2.800107 7 Li s 13 2.549968 1 Li pz + 73 -2.558062 5 Li s 11 -2.253865 1 Li px + 69 2.110778 5 Li s 127 -2.041691 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.670058D-01 - MO Center= -4.0D-01, -3.9D-01, -3.9D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.707342D-01 + MO Center= -1.9D-01, -4.4D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.895703 1 Li dzz 24 3.837354 1 Li dxx - 9 2.618157 1 Li pz 10 -2.533107 1 Li s - 7 2.487417 1 Li px 6 -2.440648 1 Li s - 98 2.316734 6 Li s 27 2.184502 1 Li dyy - 32 -2.170157 2 H s 52 -2.082070 4 H s + 52 -4.285155 4 H s 24 3.998587 1 Li dxx + 29 3.555057 1 Li dzz 7 3.378979 1 Li px + 98 2.492227 6 Li s 6 -2.446417 1 Li s + 32 -2.440872 2 H s 14 1.952625 1 Li s + 27 1.921157 1 Li dyy 10 -1.859872 1 Li s - Vector 97 Occ=0.000000D+00 E= 4.870338D-01 - MO Center= -3.1D-03, -1.2D+00, -1.3D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.979682D-01 + MO Center= 2.4D-02, -1.1D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.245184 4 H s 32 -2.839870 2 H s - 68 -2.102041 5 Li pz 88 -2.029510 5 Li dzz - 124 1.887208 7 Li px 141 1.862981 7 Li dxx - 65 1.729481 5 Li s 123 -1.653405 7 Li s - 73 1.629573 5 Li s 131 -1.541917 7 Li s + 65 2.579775 5 Li s 123 -2.452722 7 Li s + 88 -2.331693 5 Li dzz 68 -2.223001 5 Li pz + 141 2.115919 7 Li dxx 124 1.960174 7 Li px + 73 1.930353 5 Li s 9 -1.894110 1 Li pz + 131 -1.901798 7 Li s 7 1.827994 1 Li px - Vector 98 Occ=0.000000D+00 E= 5.090285D-01 - MO Center= 3.7D-01, 2.1D+00, 3.8D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.020452D-01 + MO Center= 3.1D-01, 2.6D+00, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.720877 6 Li s 102 -3.286838 6 Li s - 33 -2.392544 2 H s 53 -2.397726 4 H s - 29 -2.030578 1 Li dzz 24 -2.009163 1 Li dxx - 32 1.841040 2 H s 52 1.783515 4 H s - 94 1.468433 6 Li s 73 1.436838 5 Li s + 98 2.588367 6 Li s 102 -2.277558 6 Li s + 24 -2.155657 1 Li dxx 29 -2.155490 1 Li dzz + 33 -1.991379 2 H s 53 -1.985142 4 H s + 9 -1.586494 1 Li pz 7 -1.575488 1 Li px + 6 1.379214 1 Li s 73 1.279002 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.138359D-01 + MO Center= 1.2D-01, -1.1D+00, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.368056 6 Li px 112 -3.238179 6 Li dxx + 97 3.211018 6 Li pz 117 -3.141217 6 Li dzz + 32 2.637573 2 H s 52 2.613173 4 H s + 26 2.592643 1 Li dxz 123 -2.295651 7 Li s + 65 -2.158159 5 Li s 94 1.670523 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.332736D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.070189 6 Li s 14 -6.327532 1 Li s + 149 3.800838 8 H s 42 -3.762313 3 H s + 150 -3.345101 8 H s 43 3.225943 3 H s + 73 -1.379731 5 Li s 103 -1.353966 6 Li px + 105 -1.342651 6 Li pz 131 -1.327591 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.594665D-01 + MO Center= -3.3D-01, -1.5D+00, -9.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.504932 2 H s 52 -4.315382 4 H s + 33 -2.322318 2 H s 9 1.976450 1 Li pz + 127 1.779908 7 Li s 7 -1.729620 1 Li px + 123 -1.710093 7 Li s 65 1.680492 5 Li s + 53 1.561042 4 H s 97 -1.424910 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.717247D-01 + MO Center= 1.4D-01, -1.6D+00, -1.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.082468 4 H s 94 -3.825824 6 Li s + 53 -3.550064 4 H s 98 3.384567 6 Li s + 33 -3.330592 2 H s 32 3.222379 2 H s + 6 -3.178800 1 Li s 102 -3.190455 6 Li s + 24 2.317176 1 Li dxx 29 2.295239 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.020238D-01 + MO Center= 1.7D-01, -1.3D+00, -4.8D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.957193 4 H s 32 2.698259 2 H s + 131 -2.036529 7 Li s 73 1.952787 5 Li s + 65 1.370038 5 Li s 123 -1.250656 7 Li s + 127 1.243295 7 Li s 69 -1.174884 5 Li s + 17 0.897748 1 Li pz 97 -0.898600 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.249878D-01 + MO Center= -9.1D-03, -1.3D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.935887 6 Li s 32 -2.653237 2 H s + 52 -2.293218 4 H s 14 1.985520 1 Li s + 98 -1.301334 6 Li s 123 1.298715 7 Li s + 65 1.209853 5 Li s 95 -1.148230 6 Li px + 124 1.060839 7 Li px 68 1.037582 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.711925D-01 + MO Center= -3.5D-01, -1.5D+00, -2.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.522475 4 H s 32 3.350067 2 H s + 9 -2.188082 1 Li pz 7 2.062367 1 Li px + 29 -1.521710 1 Li dzz 24 1.409561 1 Li dxx + 97 -1.206743 6 Li pz 95 1.043744 6 Li px + 39 -0.875910 2 H pz 57 0.827917 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.022197D-01 + MO Center= 1.7D-01, -1.3D+00, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.251309 7 Li s 65 -1.124814 5 Li s + 69 -0.796510 5 Li s 112 -0.773156 6 Li dxx + 59 -0.762415 4 H pz 127 0.739220 7 Li s + 117 0.731966 6 Li dzz 37 0.716607 2 H px + 97 -0.578930 6 Li pz 83 0.546919 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 8.171543D-01 + MO Center= -1.6D-01, -7.6D-01, -3.0D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.255739 6 Li s 32 -2.154513 2 H s + 6 2.098954 1 Li s 52 -2.073502 4 H s + 98 -1.901594 6 Li s 33 1.839053 2 H s + 53 1.753278 4 H s 7 1.097670 1 Li px + 9 1.024973 1 Li pz 14 -1.017123 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.246343D-01 + MO Center= 5.7D-01, 3.6D+00, 5.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.723990 3 H s 148 0.694148 8 H s + 32 -0.644607 2 H s 154 0.632387 8 H px + 156 0.630361 8 H pz 47 -0.626310 3 H px + 52 -0.629016 4 H s 49 -0.624727 3 H pz + 42 -0.602160 3 H s 149 -0.551788 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.460192D-01 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850534 3 H px 49 -0.849812 3 H pz + 154 -0.846585 8 H px 156 0.845686 8 H pz + 69 -0.209094 5 Li s 127 0.200051 7 Li s + 131 -0.128788 7 Li s 73 0.108553 5 Li s + 99 0.065644 6 Li px 72 -0.063825 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.506782D-01 + MO Center= 6.1D-01, 3.9D+00, 6.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356690 6 Li s 155 1.183851 8 H py + 48 -1.173747 3 H py 10 -0.775839 1 Li s + 14 0.675770 1 Li s 32 0.553120 2 H s + 52 0.534964 4 H s 102 -0.515573 6 Li s + 53 -0.509338 4 H s 33 -0.500785 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.712273D-01 + MO Center= -9.5D-02, -1.2D+00, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.664086 7 Li s 53 -1.562708 4 H s + 65 1.518557 5 Li s 33 -1.473872 2 H s + 94 -1.467379 6 Li s 69 0.994921 5 Li s + 115 0.994262 6 Li dyy 127 0.954263 7 Li s + 6 -0.947944 1 Li s 59 0.629094 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.074111D+00 + MO Center= -1.1D-01, -7.4D-01, -1.2D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.979322 5 Li dxy 139 -0.763724 7 Li dyz + 52 -0.709534 4 H s 81 0.686837 5 Li dyz + 32 0.611160 2 H s 136 -0.553489 7 Li dxy + 77 -0.499919 5 Li dxx 53 -0.478562 4 H s + 84 -0.440412 5 Li dxy 80 0.414919 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.079164D+00 + MO Center= 8.6D-01, -7.4D-01, -2.2D+00, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.066504 5 Li dxz 78 1.005879 5 Li dxy + 80 -0.568086 5 Li dyy 137 -0.565152 7 Li dxz + 85 -0.550216 5 Li dxz 131 0.551083 7 Li s + 13 -0.523885 1 Li pz 139 -0.512200 7 Li dyz + 53 -0.502757 4 H s 84 -0.503514 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.081077D+00 + MO Center= -2.1D+00, -7.7D-01, 8.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.927907 7 Li dxz 6 0.823387 1 Li s + 138 -0.747006 7 Li dyy 140 0.609495 7 Li dzz + 139 0.511375 7 Li dyz 29 -0.441686 1 Li dzz + 73 0.427371 5 Li s 127 -0.418338 7 Li s + 80 -0.410901 5 Li dyy 143 -0.405705 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.083475D+00 + MO Center= -1.3D+00, -7.7D-01, -7.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.085741 1 Li s 139 -1.412193 7 Li dyz + 78 -1.067803 5 Li dxy 33 0.893095 2 H s + 6 -0.800924 1 Li s 98 -0.743357 6 Li s + 53 0.731504 4 H s 145 0.717371 7 Li dyz + 73 -0.695653 5 Li s 102 -0.663768 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.115850D+00 + MO Center= 2.4D-01, -8.2D-01, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.447072 1 Li s 14 -1.916794 1 Li s + 98 -1.472099 6 Li s 53 1.460649 4 H s + 123 -1.337886 7 Li s 10 1.325319 1 Li s + 52 1.212246 4 H s 97 0.931219 6 Li pz + 81 -0.881415 5 Li dyz 27 -0.857819 1 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.116665D+00 + MO Center= -1.2D+00, -8.3D-01, 2.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.133514 1 Li s 14 -1.595868 1 Li s + 33 1.460843 2 H s 32 1.305599 2 H s + 65 -1.294566 5 Li s 10 1.137871 1 Li s + 98 -1.135978 6 Li s 95 0.978504 6 Li px + 136 -0.842700 7 Li dxy 79 -0.801019 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.122506D+00 + MO Center= -1.1D-01, -1.1D+00, 2.1D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.285815 1 Li s 65 -2.433853 5 Li s + 94 -2.058068 6 Li s 123 -1.732819 7 Li s + 14 -1.631707 1 Li s 10 1.282982 1 Li s + 102 1.253311 6 Li s 98 -1.088232 6 Li s + 115 1.021550 6 Li dyy 53 1.011142 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.127383D+00 + MO Center= -8.6D-02, -1.0D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.139331 7 Li s 65 -2.503536 5 Li s + 53 2.329045 4 H s 33 -2.055212 2 H s + 52 1.714325 4 H s 32 -1.558600 2 H s + 131 -1.491291 7 Li s 127 1.367293 7 Li s + 73 1.191896 5 Li s 69 -1.179823 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.133126D+00 + MO Center= -1.8D-01, -1.1D+00, 1.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.838645 2 H s 53 2.590509 4 H s + 94 -2.284945 6 Li s 98 -2.099958 6 Li s + 14 1.781532 1 Li s 73 -1.571124 5 Li s + 10 -1.556577 1 Li s 102 1.503953 6 Li s + 131 -1.406234 7 Li s 123 -1.340601 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.150860D+00 + MO Center= 5.3D-01, -1.4D+00, 3.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.623792 1 Li s 110 -1.227491 6 Li dyz + 107 -1.126783 6 Li dxy 6 -1.002050 1 Li s + 116 0.845809 6 Li dyz 113 0.807682 6 Li dxy + 98 -0.799969 6 Li s 102 -0.786300 6 Li s + 69 0.645232 5 Li s 73 -0.645666 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.151372D+00 + MO Center= -7.7D-01, -8.5D-01, -6.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.492706 7 Li s 73 -1.339596 5 Li s + 9 1.051394 1 Li pz 7 -1.017028 1 Li px + 127 -0.941599 7 Li s 143 0.932556 7 Li dxz + 85 -0.854023 5 Li dxz 69 0.813295 5 Li s + 137 -0.790392 7 Li dxz 79 0.738094 5 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.160965D+00 + MO Center= -1.1D-01, -1.5D+00, -1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.809784 6 Li s 6 1.545644 1 Li s + 108 1.220063 6 Li dxz 112 -0.988702 6 Li dxx + 117 -0.959911 6 Li dzz 114 -0.809111 6 Li dxz + 32 0.789417 2 H s 10 -0.779882 1 Li s + 52 0.745120 4 H s 115 -0.723941 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.166877D+00 + MO Center= -2.9D-01, -1.5D+00, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.622626 1 Li s 94 1.616560 6 Li s + 53 -1.249551 4 H s 22 1.088250 1 Li dyz + 52 -1.074663 4 H s 19 1.032424 1 Li dxy + 14 -1.005615 1 Li s 108 0.897853 6 Li dxz + 69 0.814305 5 Li s 65 0.784082 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.167952D+00 + MO Center= 8.8D-01, -1.5D+00, 8.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.713334 2 H s 107 1.486853 6 Li dxy + 32 1.446412 2 H s 53 -1.314685 4 H s + 110 -1.187891 6 Li dyz 52 -1.037109 4 H s + 127 -0.890862 7 Li s 113 -0.820189 6 Li dxy + 124 -0.758487 7 Li px 116 0.701533 6 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.198147D+00 + MO Center= -2.1D-01, -1.5D+00, -2.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.043303 6 Li s 6 -4.733621 1 Li s + 14 2.380070 1 Li s 115 -1.811247 6 Li dyy + 102 -1.781695 6 Li s 10 -1.768742 1 Li s + 27 1.755474 1 Li dyy 98 1.477745 6 Li s + 117 -1.328318 6 Li dzz 112 -1.301244 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.221627D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.895984 7 Li s 65 1.764103 5 Li s + 131 1.430767 7 Li s 73 -1.393283 5 Li s + 22 -1.374324 1 Li dyz 19 1.327793 1 Li dxy + 28 1.189576 1 Li dyz 25 -1.159919 1 Li dxy + 7 -0.933749 1 Li px 9 0.933899 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.266211D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.081993 5 Li s 131 -1.076713 7 Li s + 32 -0.929012 2 H s 52 0.918327 4 H s + 18 -0.889186 1 Li dxx 23 0.888727 1 Li dzz + 53 -0.741321 4 H s 33 0.734067 2 H s + 65 -0.683501 5 Li s 17 0.657108 1 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.283672D+00 + MO Center= -7.5D-01, -1.4D+00, -7.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.333865 7 Li s 65 4.232403 5 Li s + 94 -3.722836 6 Li s 14 3.120634 1 Li s + 26 1.549842 1 Li dxz 131 -1.494792 7 Li s + 73 -1.477660 5 Li s 20 -1.362655 1 Li dxz + 115 1.336172 6 Li dyy 146 -1.242671 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.337407D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.602821 3 H s 148 -6.599170 8 H s + 47 2.871168 3 H px 49 2.874107 3 H pz + 154 2.872996 8 H px 156 2.875887 8 H pz + 102 -1.886498 6 Li s 14 1.403925 1 Li s + 149 -1.053408 8 H s 42 1.044721 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.370051D+00 + MO Center= -2.3D-01, -1.3D+00, -2.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.286210 5 Li s 123 4.145240 7 Li s + 83 -1.659408 5 Li dxx 146 -1.621169 7 Li dzz + 86 -1.598228 5 Li dyy 144 -1.554142 7 Li dyy + 98 -1.456433 6 Li s 88 -1.380655 5 Li dzz + 141 -1.335285 7 Li dxx 26 -1.249936 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.411876D+00 + MO Center= -2.1D-01, -1.0D+00, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.801267 5 Li s 123 -11.620679 7 Li s + 83 -4.147469 5 Li dxx 146 4.097268 7 Li dzz + 88 -4.044815 5 Li dzz 141 3.978796 7 Li dxx + 86 -3.950970 5 Li dyy 144 3.893452 7 Li dyy + 82 -2.218161 5 Li dzz 135 2.192775 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.449612D+00 + MO Center= -6.3D-01, -8.6D-01, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.948535 7 Li s 65 13.755891 5 Li s + 6 6.155664 1 Li s 141 -4.995795 7 Li dxx + 88 -4.935411 5 Li dzz 144 -4.614093 7 Li dyy + 146 -4.634402 7 Li dzz 83 -4.564100 5 Li dxx + 86 -4.553422 5 Li dyy 94 3.254252 6 Li s + + Vector 134 Occ=0.000000D+00 E= 1.469419D+00 + MO Center= -1.8D-01, -1.0D+00, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.005729 5 Li s 123 -10.842759 7 Li s + 88 -3.818905 5 Li dzz 141 3.759233 7 Li dxx + 83 -3.558422 5 Li dxx 146 3.513469 7 Li dzz + 86 -3.485655 5 Li dyy 144 3.433174 7 Li dyy + 77 -1.973289 5 Li dxx 140 1.941429 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.515919D+00 + MO Center= 4.0D-01, -1.5D+00, 3.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.049116 6 Li s 6 10.875353 1 Li s + 112 -6.667303 6 Li dxx 117 -6.697305 6 Li dzz + 115 -6.186634 6 Li dyy 123 -4.647370 7 Li s + 65 -4.591218 5 Li s 24 -3.697627 1 Li dxx + 29 -3.713852 1 Li dzz 27 -3.533264 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.574038D+00 + MO Center= -4.6D-01, -1.5D+00, -4.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.163818 1 Li s 94 -11.065713 6 Li s + 24 -7.294235 1 Li dxx 29 -7.295023 1 Li dzz + 27 -6.371090 1 Li dyy 112 4.511074 6 Li dxx + 117 4.498067 6 Li dzz 115 3.784404 6 Li dyy + 21 -3.693990 1 Li dyy 2 -3.511371 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239477D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.913975 1 Li s 102 -1.672526 6 Li s + 148 1.431484 8 H s 41 1.420454 3 H s + 40 -1.119629 3 H s 147 -1.123322 8 H s + 42 -1.028287 3 H s 149 -1.027302 8 H s + 98 0.529173 6 Li s 43 0.481387 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364806D+00 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.685935 3 H s 148 -3.681408 8 H s + 102 3.639158 6 Li s 14 -2.483241 1 Li s + 42 -2.011103 3 H s 149 2.011184 8 H s + 150 -1.505603 8 H s 43 1.472796 3 H s + 40 -1.089787 3 H s 147 1.087090 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.373957D+00 + MO Center= -1.6D-02, -1.4D+00, 1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.584252 2 H s 52 3.395861 4 H s + 31 -2.104715 2 H s 51 -1.972836 4 H s + 33 -1.238998 2 H s 30 1.203101 2 H s + 50 1.125881 4 H s 53 -1.111324 4 H s + 102 -1.052572 6 Li s 98 0.923118 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.403692D+00 + MO Center= 1.4D-01, -1.5D+00, -4.1D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.808409 4 H s 32 3.513129 2 H s + 51 2.118807 4 H s 31 -1.975439 2 H s + 50 -1.210112 4 H s 30 1.131330 2 H s + 97 -0.943477 6 Li pz 95 0.841433 6 Li px + 33 -0.782071 2 H s 53 0.757303 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.233432D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.557364 3 H s 148 0.555050 8 H s + 44 0.520969 3 H px 46 0.521470 3 H pz + 151 -0.520266 8 H px 153 -0.520815 8 H pz + 102 -0.458964 6 Li s 47 -0.387645 3 H px + 49 -0.388031 3 H pz 154 0.387562 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.538198D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.772827 7 Li s 73 0.756880 5 Li s + 151 0.592258 8 H px 44 0.588835 3 H px + 153 -0.591439 8 H pz 46 -0.588129 3 H pz + 47 -0.284258 3 H px 49 0.283965 3 H pz + 154 -0.285295 8 H px 156 0.284892 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558537D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.028769 6 Li s 45 -0.839383 3 H py + 152 -0.831697 8 H py 53 -0.725636 4 H s + 33 -0.715207 2 H s 48 0.414299 3 H py + 155 0.410539 8 H py 94 0.366211 6 Li s + 102 -0.334610 6 Li s 99 -0.271650 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.709222D+00 + MO Center= 7.7D-02, -1.5D+00, 3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.881404 4 H py 35 -0.862609 2 H py + 32 0.829871 2 H s 52 -0.821069 4 H s + 58 -0.571006 4 H py 38 0.560320 2 H py + 73 0.311420 5 Li s 97 -0.308671 6 Li pz + 95 0.300363 6 Li px 131 -0.292222 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.736344D+00 + MO Center= 3.2D-02, -1.5D+00, 8.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.894084 2 H s 35 -0.886715 2 H py + 52 0.871704 4 H s 55 -0.866661 4 H py + 38 0.594670 2 H py 58 0.579771 4 H py + 6 -0.473859 1 Li s 53 0.454168 4 H s + 14 -0.436316 1 Li s 33 0.436174 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.815137D+00 + MO Center= -1.0D-01, -1.5D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.497992 1 Li s 36 -0.879742 2 H pz + 54 -0.790585 4 H px 39 0.661772 2 H pz + 10 -0.626868 1 Li s 9 0.617407 1 Li pz + 32 -0.610323 2 H s 57 0.594195 4 H px + 7 0.548891 1 Li px 102 0.503121 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.836318D+00 + MO Center= 1.5D-01, -1.5D+00, -6.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.996813 4 H s 32 0.941676 2 H s + 54 -0.945677 4 H px 36 0.854911 2 H pz + 7 0.782274 1 Li px 9 -0.735262 1 Li pz + 57 0.731158 4 H px 39 -0.661614 2 H pz + 73 -0.423062 5 Li s 131 0.421111 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843172D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645157 3 H px 46 -0.643886 3 H pz + 151 -0.641503 8 H px 153 0.640292 8 H pz + 47 -0.468691 3 H px 49 0.467753 3 H pz + 154 0.466334 8 H px 156 -0.465466 8 H pz + 69 0.067872 5 Li s 127 -0.064966 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845675D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911464 8 H py 45 0.902498 3 H py + 155 0.664527 8 H py 48 -0.658783 3 H py + 98 0.369276 6 Li s 10 -0.272511 1 Li s + 6 -0.186470 1 Li s 14 0.128250 1 Li s + 94 0.097751 6 Li s 150 -0.091634 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.972617D+00 + MO Center= -2.0D-01, -1.5D+00, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.154204 7 Li s 34 -0.986779 2 H px + 65 -0.977998 5 Li s 37 0.887421 2 H px + 56 0.807651 4 H pz 59 -0.728364 4 H pz + 73 0.381922 5 Li s 131 -0.354555 7 Li s + 95 0.324582 6 Li px 144 -0.310908 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.979706D+00 + MO Center= 3.4D-01, -1.5D+00, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.405105 6 Li s 65 -1.241996 5 Li s + 123 -0.939155 7 Li s 56 0.913252 4 H pz + 59 -0.818303 4 H pz 34 0.708560 2 H px + 115 -0.681561 6 Li dyy 37 -0.636612 2 H px + 14 0.554786 1 Li s 112 -0.532715 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.294130D+00 + MO Center= -3.2D-01, -1.0D+00, -2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.966498 7 Li s 65 2.863335 5 Li s + 94 2.734781 6 Li s 6 -1.404166 1 Li s + 118 -0.942273 7 Li s 60 -0.905112 5 Li s + 89 -0.822436 6 Li s 144 -0.755891 7 Li dyy + 146 -0.741335 7 Li dzz 86 -0.729927 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.316887D+00 + MO Center= -6.0D-01, -7.7D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.272216 5 Li s 123 -3.192139 7 Li s + 131 -1.177456 7 Li s 73 1.164028 5 Li s + 60 -1.151806 5 Li s 118 1.128493 7 Li s + 61 0.914524 5 Li s 119 -0.897321 7 Li s + 86 -0.846058 5 Li dyy 83 -0.834684 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.360504D+00 + MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.182765 1 Li s 123 1.442272 7 Li s + 65 1.395370 5 Li s 1 -1.222828 1 Li s + 94 -1.125677 6 Li s 2 1.015504 1 Li s + 102 -0.967867 6 Li s 14 0.929158 1 Li s + 27 -0.802752 1 Li dyy 24 -0.752367 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.411835D+00 + MO Center= 2.0D-01, -1.5D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.975843 6 Li s 6 2.803650 1 Li s + 89 -1.209198 6 Li s 90 1.032623 6 Li s + 1 -0.919957 1 Li s 111 -0.771148 6 Li dzz + 106 -0.766522 6 Li dxx 115 -0.759107 6 Li dyy + 27 -0.742662 1 Li dyy 24 -0.737888 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.038060D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.657473 3 H s 148 -1.657189 8 H s + 102 -1.206056 6 Li s 47 0.942951 3 H px + 49 0.943905 3 H pz 154 0.942935 8 H px + 156 0.943874 8 H pz 14 0.830510 1 Li s + 44 -0.827267 3 H px 46 -0.828100 3 H pz alpha - beta orbital overlaps @@ -171273,98 +264808,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.747 0.903 0.754 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.753 0.907 0.748 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 18 - overlap 0.898 0.766 0.869 0.940 0.973 0.953 0.753 0.862 0.630 0.500 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.860 0.679 0.863 0.938 0.970 0.935 0.742 0.870 0.561 0.723 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.653 0.672 0.740 0.714 0.644 0.846 0.778 0.879 0.813 0.774 + beta 19 25 22 23 26 27 24 28 29 30 + overlap 0.804 0.699 0.719 0.621 0.624 0.773 0.828 0.782 0.927 0.876 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.792 0.889 0.769 0.901 0.853 0.807 0.870 0.692 0.705 0.973 + beta 31 33 31 34 35 36 37 38 39 40 + overlap 0.670 0.741 0.637 0.774 0.594 0.687 0.807 0.906 0.957 0.975 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.953 0.659 0.672 0.896 0.834 0.941 0.894 0.699 0.738 0.790 + beta 41 46 42 44 43 45 49 47 48 51 + overlap 0.932 0.590 0.764 0.895 0.557 0.745 0.751 0.861 0.756 0.701 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 57 59 58 60 - overlap 0.907 0.762 0.935 0.898 0.883 0.955 0.760 0.896 0.869 0.952 + beta 50 52 53 55 56 54 57 59 58 60 + overlap 0.945 0.732 0.932 0.890 0.952 0.854 0.929 0.933 0.937 0.961 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.968 0.947 0.963 0.967 0.966 0.987 0.988 0.984 0.986 0.968 + beta 61 62 63 64 65 66 68 67 69 70 + overlap 0.971 0.951 0.971 0.974 0.984 0.981 0.989 0.985 0.990 0.945 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.974 0.974 0.946 0.942 0.974 0.976 0.987 0.972 0.875 0.986 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.709 0.692 0.918 0.905 0.973 0.984 0.982 0.967 0.989 0.818 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 88 89 89 90 - overlap 0.953 0.889 0.949 0.701 0.749 0.597 0.604 0.552 0.791 0.901 + beta 81 82 83 86 87 88 89 84 89 90 + overlap 0.880 0.853 0.959 0.694 0.812 0.687 0.624 0.751 0.663 0.908 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 99 100 - overlap 0.714 0.706 0.895 0.956 0.973 0.947 0.996 0.991 0.890 0.886 + beta 92 91 93 94 95 96 98 97 99 100 + overlap 0.826 0.829 0.882 0.959 0.997 0.957 0.994 0.997 0.970 0.976 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.779 0.774 0.999 0.999 0.998 0.996 0.970 0.967 1.000 0.993 + overlap 0.998 0.996 0.999 0.999 0.998 0.997 0.928 0.929 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.995 0.873 0.816 0.857 0.750 0.546 0.756 0.654 0.748 0.571 + beta 111 112 113 115 114 120 118 121 119 123 + overlap 0.997 0.942 0.862 0.942 0.821 0.492 0.542 0.605 0.888 0.620 alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 124 121 123 126 125 127 128 129 130 - overlap 0.747 0.860 0.828 0.543 0.904 0.817 0.987 0.879 0.878 0.999 + beta 125 125 120 122 126 126 127 128 129 130 + overlap 0.684 0.667 0.567 0.830 0.638 0.692 0.972 0.973 0.985 1.000 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.980 0.953 0.979 0.939 0.981 1.000 0.981 0.980 1.000 + overlap 0.996 0.977 0.956 0.976 0.948 0.985 1.000 0.998 0.997 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.995 1.000 0.996 0.999 0.941 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.989 0.989 1.000 0.996 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.942 0.998 1.000 0.992 0.992 1.000 + overlap 0.997 0.997 1.000 0.997 0.997 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7548 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.47282967 y = -1.43099146 z = -0.48385168 + x = -0.48099020 y = -1.57190503 z = -0.49200664 moments of inertia (a.u.) ------------------ - 517.106009649575 -19.606824044473 171.419713697179 - -19.606824044473 648.828903536019 -17.528160806873 - 171.419713697179 -17.528160806873 507.356275956506 + 549.039478647613 -23.625823881054 192.776356457745 + -23.625823881054 681.374106662558 -21.640064174157 + 192.776356457745 -21.640064174157 541.765800947340 Multipole analysis of the density --------------------------------- @@ -171373,20 +264908,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.335886 4.127458 1.229007 -5.020578 - 1 0 1 0 -1.600340 7.053253 5.743117 -14.396711 - 1 0 0 1 0.398931 4.292194 1.239783 -5.133046 + 1 1 0 0 0.394672 4.218076 1.284360 -5.107764 + 1 0 1 0 -1.942394 7.673927 6.285894 -15.902214 + 1 0 0 1 0.390429 4.305494 1.305108 -5.220172 - 2 2 0 0 2.666681 -83.045095 -60.925049 146.636826 - 2 1 1 0 -0.225712 -15.358293 -11.522542 26.655124 - 2 1 0 1 -15.007598 28.495876 29.808014 -73.311489 - 2 0 2 0 -11.547634 -97.628411 -89.507958 175.588734 - 2 0 1 1 -0.407533 -15.217774 -11.233009 26.043250 - 2 0 0 2 2.900886 -85.677550 -62.396731 150.975168 + 2 2 0 0 3.505190 -87.267636 -63.568176 154.341002 + 2 1 1 0 -0.216643 -17.678337 -13.464086 30.925780 + 2 1 0 1 -16.328669 33.040620 32.804581 -82.173869 + 2 0 2 0 -11.555664 -109.520421 -101.375093 199.339850 + 2 0 1 1 -0.284347 -17.464734 -13.236340 30.416727 + 2 0 0 2 3.739923 -89.177892 -64.877200 157.795015 Line search: - step= 1.00 grad=-5.1D-05 hess= 1.8D-05 energy= -29.707734 mode=downhill - new step= 1.45 predicted energy= -29.707737 + step= 1.00 grad=-2.0D-04 hess= 6.1D-05 energy= -29.708212 mode=downhill + new step= 1.59 predicted energy= -29.708234 -------- Step 39 @@ -171400,14 +264935,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.01358934 -1.69055643 -1.01371359 - 2 h 1.0000 -1.03672390 -1.39518129 1.19671701 - 3 h 1.0000 0.30426930 3.83126049 0.31960145 - 4 h 1.0000 1.19411813 -1.37525977 -1.02694224 - 5 li 3.0000 1.45594387 -0.52851785 -2.92510667 - 6 li 3.0000 1.09143806 -1.39416377 1.06558797 - 7 li 3.0000 -2.87055074 -0.55303823 1.50424263 - 8 h 1.0000 0.89984113 3.81564895 0.90857292 + 1 li 3.0000 -1.06746301 -1.59704259 -1.05947157 + 2 h 1.0000 -1.06543136 -1.48821460 1.17498276 + 3 h 1.0000 0.35076162 4.14562674 0.36439197 + 4 h 1.0000 1.15805300 -1.46571438 -1.07497031 + 5 li 3.0000 1.57293823 -0.73877323 -2.96872423 + 6 li 3.0000 1.05900549 -1.48280726 1.02641162 + 7 li 3.0000 -2.92520797 -0.76179564 1.61010438 + 8 h 1.0000 0.94209049 4.09891306 0.95623486 Atomic Mass ----------- @@ -171416,13 +264951,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 16.1094670525 + Effective nuclear repulsion energy (a.u.) 15.8690337547 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -5.0054491257 -14.4041726287 -5.1193052246 + -5.0960392208 -15.9694040886 -5.2050615058 NWChem DFT Module @@ -171456,19726 +264991,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2564.7 - Time prior to 1st pass: 2564.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7077347425 -4.58D+01 4.88D-05 1.63D-06 2568.5 - 3.15D-05 1.48D-06 - d= 0,ls=0.0,diis 2 -29.7077364612 -1.72D-06 6.02D-05 2.42D-07 2572.3 - 8.88D-06 1.55D-07 - d= 0,ls=0.0,diis 3 -29.7077365632 -1.02D-07 2.52D-05 9.92D-08 2576.1 - 3.94D-06 7.95D-08 - d= 0,ls=0.0,diis 4 -29.7077365865 -2.33D-08 1.46D-05 6.92D-08 2579.8 - 1.33D-06 2.59D-08 - d= 0,ls=0.0,diis 5 -29.7077367545 -1.68D-07 4.90D-06 1.13D-08 2583.5 - 6.60D-07 4.35D-09 - - - Total DFT energy = -29.707736754511 - One electron energy = -71.006306939838 - Coulomb energy = 31.021001785550 - Exchange-Corr. energy = -5.831898652744 - Nuclear repulsion energy = 16.109467052520 - - Numeric. integr. density = 14.999996837790 - - Total iterative time = 18.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782751D+00 - MO Center= 1.5D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587386 5 Li s 61 0.435902 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782557D+00 - MO Center= -2.9D+00, -5.5D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587324 7 Li s 119 0.435890 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771770D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587333 6 Li s 90 0.435285 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750643D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588084 1 Li s 2 0.431123 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.501672D-01 - MO Center= 6.0D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246566 3 H s 148 0.246389 8 H s - 42 0.192824 3 H s 149 0.189781 8 H s - 40 0.182216 3 H s 147 0.182353 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918011D-01 - MO Center= -3.9D-02, -1.3D+00, 6.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.267312 2 H s 52 0.256332 4 H s - 94 0.235834 6 Li s 6 0.196060 1 Li s - 31 0.172700 2 H s 51 0.164441 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.632055D-01 - MO Center= 5.2D-02, -1.3D+00, -3.4D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.327173 4 H s 32 0.313556 2 H s - 51 -0.191278 4 H s 31 0.184346 2 H s - 65 -0.153306 5 Li s 123 0.151854 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.640607D-01 - MO Center= -1.5D+00, -7.1D-01, -1.5D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.331743 1 Li s 102 -0.298100 6 Li s - 65 0.231617 5 Li s 123 0.219627 7 Li s - 98 -0.208076 6 Li s 6 0.205633 1 Li s - 14 0.171673 1 Li s 69 0.159880 5 Li s - 127 0.156496 7 Li s 94 -0.150424 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.455723D-01 - MO Center= -1.4D+00, -3.1D-01, -1.2D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.496740 7 Li s 73 0.485785 5 Li s - 127 -0.321506 7 Li s 123 -0.319856 7 Li s - 65 0.310213 5 Li s 69 0.303890 5 Li s - 124 0.171692 7 Li px 68 -0.164827 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.316001D-01 - MO Center= 4.5D-01, -4.7D-01, 5.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.762994 6 Li s 14 -0.426470 1 Li s - 127 0.336588 7 Li s 69 0.331012 5 Li s - 10 -0.266864 1 Li s 6 -0.247538 1 Li s - 94 0.246944 6 Li s 98 0.197437 6 Li s - 101 0.156691 6 Li pz 65 0.150759 5 Li s - - Vector 11 Occ=0.000000D+00 E=-1.211381D-01 - MO Center= -1.7D-01, -2.4D+00, -1.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.589033 1 Li s 73 -0.906578 5 Li s - 131 -0.854246 7 Li s 98 0.469517 6 Li s - 102 0.420732 6 Li s 16 0.189826 1 Li py - 76 -0.178793 5 Li pz 53 -0.169361 4 H s - 132 -0.168167 7 Li px 33 -0.165056 2 H s - - Vector 12 Occ=0.000000D+00 E=-1.155651D-01 - MO Center= 4.6D-01, -7.3D-01, 3.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.469766 6 Li s 73 -0.660568 5 Li s - 131 -0.538232 7 Li s 10 0.356835 1 Li s - 101 0.296569 6 Li pz 99 0.278609 6 Li px - 94 0.246826 6 Li s 14 -0.222824 1 Li s - 103 -0.193381 6 Li px 105 -0.193543 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.123549D-01 - MO Center= 2.5D-01, -4.8D-01, 2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.978083 7 Li s 73 1.899746 5 Li s - 17 0.670533 1 Li pz 15 -0.662772 1 Li px - 33 0.432944 2 H s 53 -0.434093 4 H s - 130 -0.327484 7 Li pz 70 0.312794 5 Li px - 99 0.301261 6 Li px 132 -0.300753 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.581484D-02 - MO Center= -6.4D-01, -1.5D+00, -6.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.419681 7 Li py 71 0.405083 5 Li py - 73 0.207792 5 Li s 131 -0.200123 7 Li s - 133 -0.192575 7 Li py 75 0.186162 5 Li py - 15 -0.180252 1 Li px 17 0.174474 1 Li pz - 101 0.163647 6 Li pz 99 -0.158173 6 Li px - - Vector 15 Occ=0.000000D+00 E=-9.051042D-02 - MO Center= 6.2D-01, -7.8D-01, 5.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.596390 1 Li s 102 -2.397773 6 Li s - 100 -0.617082 6 Li py 43 0.587252 3 H s - 150 -0.570259 8 H s 104 -0.520053 6 Li py - 15 0.455885 1 Li px 17 0.430408 1 Li pz - 103 0.378942 6 Li px 105 0.378774 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.243891D-02 - MO Center= -3.1D-02, -5.0D-01, -4.2D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.651477 1 Li s 102 -0.643826 6 Li s - 73 0.537901 5 Li s 98 -0.520269 6 Li s - 53 -0.514303 4 H s 131 0.515216 7 Li s - 33 -0.504969 2 H s 128 0.354857 7 Li px - 72 0.340539 5 Li pz 10 0.304834 1 Li s - - Vector 17 Occ=0.000000D+00 E=-7.842586D-02 - MO Center= -1.6D-01, -2.3D-01, -2.7D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.811362 7 Li s 69 -0.768149 5 Li s - 53 0.751007 4 H s 14 0.644989 1 Li s - 33 0.643818 2 H s 104 0.609964 6 Li py - 16 -0.589182 1 Li py 12 -0.584928 1 Li py - 150 0.524824 8 H s 72 -0.486413 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.597714D-02 - MO Center= 6.6D-01, -9.8D-01, 7.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.569339 2 H s 53 -1.460172 4 H s - 101 -0.748805 6 Li pz 99 0.740835 6 Li px - 105 -0.611029 6 Li pz 131 0.607774 7 Li s - 103 0.600854 6 Li px 128 -0.530118 7 Li px - 73 -0.515656 5 Li s 72 0.465743 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.171893D-02 - MO Center= -6.9D-01, -1.4D+00, -6.0D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.425419 1 Li s 102 -7.240368 6 Li s - 103 1.029984 6 Li px 105 1.000055 6 Li pz - 98 0.966871 6 Li s 15 0.738297 1 Li px - 17 0.740618 1 Li pz 150 -0.681895 8 H s - 10 -0.636267 1 Li s 53 -0.579036 4 H s - - Vector 20 Occ=0.000000D+00 E=-7.076985D-02 - MO Center= -1.4D+00, -8.0D-02, -1.2D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.979893 1 Li s 131 -4.714399 7 Li s - 73 -4.495507 5 Li s 102 2.527274 6 Li s - 53 -0.994172 4 H s 33 -0.933577 2 H s - 98 0.870688 6 Li s 132 -0.847045 7 Li px - 76 -0.815456 5 Li pz 43 -0.791374 3 H s - - Vector 21 Occ=0.000000D+00 E=-6.745641D-02 - MO Center= 2.1D-01, -2.0D+00, 5.5D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.881496 6 Li s 98 -0.971169 6 Li s - 150 0.633106 8 H s 127 -0.607083 7 Li s - 13 0.592825 1 Li pz 11 0.572726 1 Li px - 43 -0.541638 3 H s 104 0.530880 6 Li py - 15 0.523204 1 Li px 76 -0.510714 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.639146D-02 - MO Center= -1.7D+00, 1.4D+00, -2.1D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.149911 5 Li s 131 -2.994503 7 Li s - 69 -1.317806 5 Li s 127 1.216846 7 Li s - 74 -0.513629 5 Li px 134 0.432062 7 Li pz - 103 -0.390266 6 Li px 105 0.391266 6 Li pz - 132 -0.385827 7 Li px 76 0.365218 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.281787D-02 - MO Center= -4.5D-01, -1.1D-01, -4.2D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 1.468890 6 Li px 105 -1.444582 6 Li pz - 73 -1.206995 5 Li s 76 -1.098585 5 Li pz - 134 1.094370 7 Li pz 132 0.998405 7 Li px - 74 -0.961063 5 Li px 17 0.907156 1 Li pz - 15 -0.861101 1 Li px 99 0.777067 6 Li px - - Vector 24 Occ=0.000000D+00 E=-6.086087D-02 - MO Center= -1.0D+00, 6.6D-01, -1.0D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.270007 1 Li s 131 -5.891948 7 Li s - 73 -5.638183 5 Li s 10 3.160914 1 Li s - 102 2.122059 6 Li s 132 -1.717088 7 Li px - 76 -1.603493 5 Li pz 74 1.493779 5 Li px - 134 1.487815 7 Li pz 127 -1.069575 7 Li s - - Vector 25 Occ=0.000000D+00 E=-5.804266D-02 - MO Center= -4.5D-01, -1.7D+00, -4.2D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.688594 1 Li s 131 -6.342156 7 Li s - 73 -6.245688 5 Li s 102 5.756520 6 Li s - 17 -1.734845 1 Li pz 15 -1.716571 1 Li px - 74 1.369483 5 Li px 134 1.342422 7 Li pz - 16 1.154690 1 Li py 132 -0.823959 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.465268D-02 - MO Center= 2.1D-01, -3.6D-01, 2.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.620511 6 Li s 14 -14.261691 1 Li s - 131 -4.924881 7 Li s 105 -4.352977 6 Li pz - 73 -4.217923 5 Li s 103 -4.066414 6 Li px - 15 -3.861574 1 Li px 17 -2.986579 1 Li pz - 10 -2.966038 1 Li s 98 2.665744 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.424514D-02 - MO Center= -9.3D-01, -3.1D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.073844 1 Li pz 15 -3.448594 1 Li px - 73 3.394392 5 Li s 131 -2.720697 7 Li s - 103 2.094075 6 Li px 102 -2.029602 6 Li s - 105 -1.391426 6 Li pz 14 1.329285 1 Li s - 74 -1.054419 5 Li px 134 0.988708 7 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.106372D-02 - MO Center= 1.2D-02, -1.5D+00, -1.3D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -5.352734 1 Li pz 73 -5.055282 5 Li s - 15 5.008075 1 Li px 131 4.707357 7 Li s - 75 1.612171 5 Li py 133 -1.615076 7 Li py - 103 -1.584442 6 Li px 105 1.353911 6 Li pz - 132 -1.092103 7 Li px 76 1.050972 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.721510D-02 - MO Center= -1.0D-01, -1.4D+00, -1.5D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.482774 6 Li s 131 -5.517148 7 Li s - 73 -5.400349 5 Li s 132 -2.002079 7 Li px - 76 -1.977475 5 Li pz 103 -1.711852 6 Li px - 98 1.659911 6 Li s 105 -1.635441 6 Li pz - 104 -1.243882 6 Li py 16 1.024207 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.441036D-02 - MO Center= -7.9D-01, -1.9D+00, -7.8D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.051267 1 Li s 102 -13.608011 6 Li s - 73 -9.102848 5 Li s 131 -8.653168 7 Li s - 16 5.633567 1 Li py 15 3.953056 1 Li px - 17 3.721434 1 Li pz 103 2.294387 6 Li px - 105 2.233489 6 Li pz 10 2.065573 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.750281D-02 - MO Center= 1.6D-01, -1.4D+00, -3.7D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -10.533554 6 Li s 14 10.208907 1 Li s - 16 2.501510 1 Li py 104 -2.507776 6 Li py - 131 2.414177 7 Li s 132 2.212135 7 Li px - 74 2.054769 5 Li px 76 1.790643 5 Li pz - 73 -1.682524 5 Li s 17 -1.537033 1 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.692183D-02 - MO Center= -5.0D-01, -1.7D+00, -8.8D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -41.639997 7 Li s 73 40.462279 5 Li s - 17 17.428642 1 Li pz 15 -17.179376 1 Li px - 134 6.917452 7 Li pz 74 -6.329039 5 Li px - 75 -4.903562 5 Li py 133 4.919061 7 Li py - 76 4.265285 5 Li pz 132 -4.110787 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.419409D-02 - MO Center= -3.4D-01, -1.8D+00, -6.9D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 65.606532 1 Li s 73 -29.687546 5 Li s - 131 -27.010231 7 Li s 102 -7.804476 6 Li s - 16 6.270075 1 Li py 74 5.962302 5 Li px - 134 5.548713 7 Li pz 76 -4.980797 5 Li pz - 132 -4.517460 7 Li px 15 3.979145 1 Li px - - Vector 34 Occ=0.000000D+00 E=-3.266275D-02 - MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.027318 7 Li s 105 -3.939937 6 Li pz - 103 3.908512 6 Li px 17 3.595029 1 Li pz - 15 -3.393747 1 Li px 134 3.140580 7 Li pz - 74 -2.926974 5 Li px 73 2.791903 5 Li s - 33 -1.575767 2 H s 53 1.471905 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.990185D-02 - MO Center= -5.4D-01, -8.7D-01, -1.4D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.088364 1 Li s 102 -38.038088 6 Li s - 131 -13.816509 7 Li s 17 10.543627 1 Li pz - 73 9.895155 5 Li s 105 7.724581 6 Li pz - 103 5.221622 6 Li px 15 3.548668 1 Li px - 76 2.367871 5 Li pz 10 2.323563 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.950618D-02 - MO Center= -2.1D+00, 4.6D-02, -1.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.029056 7 Li s 73 32.619406 5 Li s - 102 13.999148 6 Li s 14 -13.629270 1 Li s - 15 -11.767860 1 Li px 17 7.253330 1 Li pz - 132 -6.755474 7 Li px 76 6.397109 5 Li pz - 103 -6.119406 6 Li px 134 3.869742 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.641029D-02 - MO Center= 6.6D-01, -2.5D-01, 9.3D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.375847 6 Li s 14 -15.504099 1 Li s - 10 7.513766 1 Li s 73 -5.879950 5 Li s - 105 -4.865598 6 Li pz 103 -4.781368 6 Li px - 131 -4.351682 7 Li s 17 -3.442311 1 Li pz - 127 -3.138439 7 Li s 15 -3.080171 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.204485D-02 - MO Center= -3.8D-01, 3.6D-01, -3.5D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.963355 6 Li s 73 -15.288580 5 Li s - 131 -14.899822 7 Li s 14 8.448208 1 Li s - 10 -6.181413 1 Li s 98 5.650227 6 Li s - 76 -3.693676 5 Li pz 132 -3.558025 7 Li px - 103 -3.105827 6 Li px 105 -3.057822 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-2.167481D-02 - MO Center= 3.3D-01, -1.3D+00, 4.9D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.510692 1 Li s 73 -14.033364 5 Li s - 131 -13.839003 7 Li s 102 6.399403 6 Li s - 98 -4.698193 6 Li s 53 4.153259 4 H s - 16 4.057960 1 Li py 33 4.062703 2 H s - 76 -2.733141 5 Li pz 132 -2.629157 7 Li px - - Vector 40 Occ=0.000000D+00 E=-1.731706D-02 - MO Center= -3.0D-01, 9.3D-01, -3.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.894413 7 Li s 73 15.793660 5 Li s - 17 7.180881 1 Li pz 15 -7.125199 1 Li px - 69 -5.892950 5 Li s 127 5.821912 7 Li s - 11 4.147025 1 Li px 13 -4.088978 1 Li pz - 134 3.146589 7 Li pz 74 -3.034343 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.391683D-02 - MO Center= 1.2D+00, 1.7D+00, 1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.613235 1 Li s 102 -20.545832 6 Li s - 131 -6.415771 7 Li s 73 -6.373853 5 Li s - 98 -4.801060 6 Li s 10 4.513359 1 Li s - 16 3.958389 1 Li py 103 3.485999 6 Li px - 105 3.430973 6 Li pz 74 2.422119 5 Li px - - Vector 42 Occ=0.000000D+00 E= 3.431994D-03 - MO Center= -4.8D-01, -1.1D+00, 2.2D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.377706 5 Li s 14 -13.375058 1 Li s - 131 -8.064816 7 Li s 15 -7.801695 1 Li px - 102 5.582112 6 Li s 17 4.815418 1 Li pz - 69 -3.192806 5 Li s 75 -2.766861 5 Li py - 53 2.450833 4 H s 74 -2.458593 5 Li px - - Vector 43 Occ=0.000000D+00 E= 3.828414D-03 - MO Center= -1.0D-01, -1.5D+00, -4.7D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 17.691742 7 Li s 73 -12.432017 5 Li s - 14 -11.197085 1 Li s 17 -9.249810 1 Li pz - 102 6.550006 6 Li s 15 6.153041 1 Li px - 127 -3.271955 7 Li s 33 3.193510 2 H s - 133 -2.948975 7 Li py 134 -2.618690 7 Li pz - - Vector 44 Occ=0.000000D+00 E= 6.374886D-03 - MO Center= 5.2D-01, -2.4D+00, 3.9D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.288826 6 Li s 131 -13.881627 7 Li s - 73 -11.168794 5 Li s 14 8.813483 1 Li s - 98 -6.611910 6 Li s 53 3.726688 4 H s - 10 3.542736 1 Li s 33 3.462048 2 H s - 69 -3.216580 5 Li s 105 -3.061129 6 Li pz - - Vector 45 Occ=0.000000D+00 E= 1.177051D-02 - MO Center= 4.4D-02, 9.3D-01, 3.4D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.530340 1 Li s 102 -15.524495 6 Li s - 98 4.472306 6 Li s 73 -3.794909 5 Li s - 10 -3.577145 1 Li s 131 -3.546470 7 Li s - 103 3.173054 6 Li px 105 2.983080 6 Li pz - 15 2.410700 1 Li px 17 2.386524 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.357861D-02 - MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.985704 7 Li s 73 -4.157303 5 Li s - 105 -1.803720 6 Li pz 103 1.746625 6 Li px - 53 -1.680838 4 H s 33 1.658741 2 H s - 13 -1.627100 1 Li pz 11 1.559339 1 Li px - 132 1.049273 7 Li px 75 1.008844 5 Li py - - Vector 47 Occ=0.000000D+00 E= 1.705080D-02 - MO Center= -2.4D-01, -1.3D+00, -1.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.313943 5 Li s 131 -7.511922 7 Li s - 33 -6.601139 2 H s 53 6.187303 4 H s - 127 2.804009 7 Li s 69 -2.622824 5 Li s - 14 -2.175999 1 Li s 76 1.887686 5 Li pz - 15 -1.719030 1 Li px 132 -1.672109 7 Li px - - Vector 48 Occ=0.000000D+00 E= 1.919194D-02 - MO Center= -9.9D-01, -6.9D-01, -9.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.049446 1 Li s 73 -11.753724 5 Li s - 131 -11.662299 7 Li s 102 -6.146566 6 Li s - 10 -5.207066 1 Li s 15 4.201008 1 Li px - 16 4.039688 1 Li py 17 3.764977 1 Li pz - 132 -2.922319 7 Li px 76 -2.810186 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.688443D-02 - MO Center= -9.7D-02, -1.4D+00, -1.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.514143 6 Li s 14 -17.789991 1 Li s - 98 -9.518030 6 Li s 10 5.133854 1 Li s - 131 -4.946025 7 Li s 73 -4.501759 5 Li s - 103 -4.191023 6 Li px 105 -4.013266 6 Li pz - 15 -3.391740 1 Li px 17 -3.264822 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.860842D-02 - MO Center= -2.4D-01, -7.3D-01, -5.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.964105 6 Li pz 101 -1.950388 6 Li pz - 103 -1.884123 6 Li px 99 1.786324 6 Li px - 72 -1.481541 5 Li pz 74 1.448171 5 Li px - 134 -1.429286 7 Li pz 69 -1.334957 5 Li s - 128 1.326942 7 Li px 15 1.142114 1 Li px - - Vector 51 Occ=0.000000D+00 E= 3.189073D-02 - MO Center= -3.2D-01, -6.0D-01, -3.8D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.719411 1 Li s 73 -5.362418 5 Li s - 98 4.655319 6 Li s 131 -4.642652 7 Li s - 10 -2.249285 1 Li s 127 -2.015420 7 Li s - 100 1.881841 6 Li py 69 -1.836011 5 Li s - 128 -1.766954 7 Li px 72 -1.736622 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.898231D-02 - MO Center= -5.6D-01, -6.1D-01, -4.9D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.011543 7 Li s 73 30.435695 5 Li s - 17 11.252690 1 Li pz 15 -10.627209 1 Li px - 69 -4.549783 5 Li s 127 4.484748 7 Li s - 132 -4.442414 7 Li px 134 4.388066 7 Li pz - 76 4.299032 5 Li pz 74 -3.960474 5 Li px - - Vector 53 Occ=0.000000D+00 E= 4.171698D-02 - MO Center= -6.8D-01, -2.4D+00, -8.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.399016 1 Li s 73 -15.459236 5 Li s - 102 -13.470483 6 Li s 131 -12.748226 7 Li s - 10 -4.908559 1 Li s 15 3.531013 1 Li px - 53 3.267413 4 H s 16 3.137815 1 Li py - 74 3.026959 5 Li px 33 2.873282 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.874766D-02 - MO Center= -1.1D+00, -7.6D-01, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.993168 1 Li s 73 -8.338344 5 Li s - 10 -7.744058 1 Li s 131 -7.315530 7 Li s - 102 7.028236 6 Li s 69 3.703766 5 Li s - 98 -3.646660 6 Li s 127 3.467812 7 Li s - 12 -3.114760 1 Li py 16 2.750305 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.458890D-02 - MO Center= 4.8D-02, -1.6D+00, 1.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.192061 1 Li s 33 -7.770298 2 H s - 53 -7.626329 4 H s 131 -7.137378 7 Li s - 10 -6.320554 1 Li s 73 -5.929470 5 Li s - 98 5.657711 6 Li s 127 4.558331 7 Li s - 69 4.004213 5 Li s 6 1.807478 1 Li s - - Vector 56 Occ=0.000000D+00 E= 5.604443D-02 - MO Center= 4.1D-02, -6.4D-01, 3.7D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.766143 7 Li s 73 9.628939 5 Li s - 53 5.321005 4 H s 127 4.346232 7 Li s - 69 -4.323410 5 Li s 33 -4.159840 2 H s - 15 -2.608345 1 Li px 17 2.535067 1 Li pz - 76 2.181855 5 Li pz 132 -2.176957 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.619899D-02 - MO Center= -1.0D+00, -1.3D+00, -6.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.083363 7 Li s 69 5.574346 5 Li s - 73 -5.476324 5 Li s 13 4.785570 1 Li pz - 102 -3.835483 6 Li s 53 -3.811959 4 H s - 127 -3.428481 7 Li s 15 3.014627 1 Li px - 17 -3.026449 1 Li pz 14 2.961428 1 Li s - - Vector 58 Occ=0.000000D+00 E= 7.658867D-02 - MO Center= -5.1D-01, -1.3D+00, -9.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.361637 6 Li s 33 6.460192 2 H s - 53 5.861176 4 H s 10 -5.724766 1 Li s - 14 -4.695333 1 Li s 11 -4.265382 1 Li px - 127 -4.283092 7 Li s 73 -4.195927 5 Li s - 131 2.048093 7 Li s 17 -1.673351 1 Li pz - - Vector 59 Occ=0.000000D+00 E= 8.098586D-02 - MO Center= 5.0D-01, 3.3D+00, 5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.226394 6 Li s 131 -5.337791 7 Li s - 73 -5.272137 5 Li s 14 -5.205673 1 Li s - 150 -4.902800 8 H s 43 4.638186 3 H s - 103 -2.629176 6 Li px 149 2.638252 8 H s - 42 -2.583348 3 H s 105 -2.575339 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.269314D-02 - MO Center= 1.6D-01, -6.2D-01, 1.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.010138 1 Li s 98 -6.389634 6 Li s - 10 4.042800 1 Li s 131 -3.575808 7 Li s - 73 -3.338774 5 Li s 102 -3.353842 6 Li s - 33 2.527969 2 H s 53 2.445810 4 H s - 101 2.109495 6 Li pz 99 2.075961 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.080165D-01 - MO Center= -6.1D-01, -7.6D-01, -5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.940185 5 Li s 131 -1.915751 7 Li s - 33 1.570413 2 H s 53 -1.427242 4 H s - 52 0.999044 4 H s 32 -0.988401 2 H s - 11 0.973445 1 Li px 13 -0.964706 1 Li pz - 15 -0.774430 1 Li px 17 0.755048 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.191839D-01 - MO Center= -1.9D-01, -1.1D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.095655 1 Li s 53 3.365620 4 H s - 33 2.752151 2 H s 102 -2.371956 6 Li s - 69 -1.109647 5 Li s 127 -1.080170 7 Li s - 94 -1.010888 6 Li s 10 -0.931515 1 Li s - 43 -0.841733 3 H s 15 0.826063 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.302325D-01 - MO Center= -3.0D-02, -1.1D+00, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.992410 2 H s 53 -4.353899 4 H s - 13 -1.454115 1 Li pz 11 1.356974 1 Li px - 85 -0.630359 5 Li dxz 95 0.632356 6 Li px - 124 -0.610745 7 Li px 123 -0.602309 7 Li s - 52 0.576467 4 H s 101 -0.579155 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.411895D-01 - MO Center= -4.1D-01, -1.0D+00, -6.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.247398 1 Li s 98 -2.176930 6 Li s - 33 1.960575 2 H s 53 1.572581 4 H s - 127 -1.467421 7 Li s 69 -1.050575 5 Li s - 102 -1.046689 6 Li s 6 -0.971190 1 Li s - 99 0.852280 6 Li px 101 0.839148 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.440349D-01 - MO Center= -7.9D-01, -8.5D-01, -4.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.032229 7 Li s 73 4.000582 5 Li s - 53 3.938379 4 H s 33 -3.328286 2 H s - 17 1.807208 1 Li pz 15 -1.760909 1 Li px - 69 -1.714389 5 Li s 127 1.401671 7 Li s - 65 -0.864678 5 Li s 123 0.843788 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.637541D-01 - MO Center= -5.4D-01, -8.0D-01, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.869298 1 Li s 98 -3.426592 6 Li s - 33 2.659862 2 H s 53 2.479025 4 H s - 127 -1.431920 7 Li s 69 -1.378902 5 Li s - 102 1.135033 6 Li s 145 1.084052 7 Li dyz - 12 1.062873 1 Li py 84 1.058979 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.767627D-01 - MO Center= 2.0D-01, -9.8D-01, 1.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.955061 4 H s 87 0.948765 5 Li dyz - 116 0.908420 6 Li dyz 142 -0.909705 7 Li dxy - 113 -0.881248 6 Li dxy 33 -0.809199 2 H s - 84 0.666945 5 Li dxy 32 -0.602313 2 H s - 145 -0.591191 7 Li dyz 52 0.562092 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.925436D-01 - MO Center= -3.1D-01, -7.5D-01, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.993830 6 Li s 14 -3.959124 1 Li s - 10 2.804478 1 Li s 98 -1.832189 6 Li s - 33 0.960514 2 H s 53 0.955339 4 H s - 103 -0.875839 6 Li px 6 -0.859909 1 Li s - 105 -0.863727 6 Li pz 142 -0.856276 7 Li dxy - - Vector 69 Occ=0.000000D+00 E= 2.108616D-01 - MO Center= 7.1D-02, -1.3D+00, 9.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.106847 1 Li s 53 3.814634 4 H s - 33 3.481023 2 H s 127 -3.411998 7 Li s - 69 -3.338323 5 Li s 10 2.734631 1 Li s - 131 -1.840386 7 Li s 73 -1.637256 5 Li s - 94 -1.431311 6 Li s 114 1.350700 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.218007D-01 - MO Center= 4.3D-01, -1.2D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.954066 6 Li s 14 5.789206 1 Li s - 33 3.878762 2 H s 73 -3.837146 5 Li s - 131 -2.569578 7 Li s 53 2.139685 4 H s - 99 1.560859 6 Li px 101 1.248454 6 Li pz - 114 1.093461 6 Li dxz 115 1.065099 6 Li dyy - - Vector 71 Occ=0.000000D+00 E= 2.227919D-01 - MO Center= -4.3D-01, -1.3D+00, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.177473 4 H s 131 3.086591 7 Li s - 33 2.907523 2 H s 73 -2.039481 5 Li s - 17 -1.685022 1 Li pz 15 1.457331 1 Li px - 69 -1.152639 5 Li s 9 -1.087162 1 Li pz - 145 1.035911 7 Li dyz 101 -1.025243 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.390044D-01 - MO Center= -3.4D-01, -1.2D+00, -3.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.423655 4 H s 33 6.126836 2 H s - 98 -5.827549 6 Li s 14 3.719803 1 Li s - 6 -2.247477 1 Li s 131 -1.442585 7 Li s - 101 1.411106 6 Li pz 99 1.349271 6 Li px - 7 -1.296436 1 Li px 73 -1.210140 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.459343D-01 - MO Center= -6.5D-02, -1.3D+00, -7.8D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.281463 4 H s 33 -2.692301 2 H s - 69 -2.216012 5 Li s 127 2.160255 7 Li s - 52 2.142931 4 H s 131 -2.103986 7 Li s - 32 -1.853819 2 H s 73 1.484149 5 Li s - 97 1.111560 6 Li pz 68 -1.014596 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.550264D-01 - MO Center= -7.1D-01, -1.2D+00, -7.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.177195 1 Li dzz 24 1.157548 1 Li dxx - 52 -1.050615 4 H s 127 0.999331 7 Li s - 69 -0.990672 5 Li s 32 0.883239 2 H s - 53 0.843655 4 H s 72 -0.679562 5 Li pz - 128 0.665275 7 Li px 33 -0.660030 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.682233D-01 - MO Center= -2.9D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.952539 1 Li s 102 -4.969922 6 Li s - 10 1.491850 1 Li s 73 -1.494396 5 Li s - 131 -1.484860 7 Li s 25 1.316254 1 Li dxy - 28 1.302651 1 Li dyz 33 -1.296420 2 H s - 113 1.262238 6 Li dxy 53 -1.219720 4 H s - - Vector 76 Occ=0.000000D+00 E= 2.853774D-01 - MO Center= 2.6D-01, -9.5D-01, 3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.949263 6 Li s 102 -4.715788 6 Li s - 32 -4.110802 2 H s 33 -4.014597 2 H s - 53 -3.856806 4 H s 73 3.859791 5 Li s - 52 -3.823144 4 H s 95 -3.358338 6 Li px - 97 -3.359335 6 Li pz 131 3.287559 7 Li s - - Vector 77 Occ=0.000000D+00 E= 3.021000D-01 - MO Center= -8.7D-02, -1.2D+00, -5.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.924516 1 Li s 102 -10.436050 6 Li s - 10 -6.295556 1 Li s 6 -3.907492 1 Li s - 7 -3.705255 1 Li px 9 -3.632048 1 Li pz - 94 3.631398 6 Li s 98 3.447819 6 Li s - 97 -3.380763 6 Li pz 73 -3.190878 5 Li s - - Vector 78 Occ=0.000000D+00 E= 3.125793D-01 - MO Center= -2.2D-01, -1.1D+00, -1.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.171024 7 Li s 73 -6.049807 5 Li s - 53 -5.978299 4 H s 52 -5.562605 4 H s - 33 5.420630 2 H s 32 5.271246 2 H s - 95 3.186570 6 Li px 123 -3.059814 7 Li s - 124 -2.994150 7 Li px 97 -2.960845 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.406918D-01 - MO Center= -3.4D-01, -7.5D-01, -1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.416187 6 Li s 131 -3.930046 7 Li s - 10 -3.667533 1 Li s 73 -3.177294 5 Li s - 123 2.887623 7 Li s 26 2.801816 1 Li dxz - 65 2.777307 5 Li s 127 2.398857 7 Li s - 69 2.013716 5 Li s 94 -1.689096 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.429658D-01 - MO Center= -6.4D-01, -1.1D+00, -8.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.739722 5 Li s 131 -2.383257 7 Li s - 69 -1.992752 5 Li s 9 -1.729373 1 Li pz - 28 -1.673053 1 Li dyz 25 1.664082 1 Li dxy - 17 1.459046 1 Li pz 32 1.404183 2 H s - 85 1.400913 5 Li dxz 7 1.380161 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.526847D-01 - MO Center= 2.6D-02, 1.7D+00, 3.9D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.347288 1 Li s 102 -5.060551 6 Li s - 131 -2.902080 7 Li s 73 -2.849620 5 Li s - 6 -2.788039 1 Li s 98 2.384823 6 Li s - 53 -2.052486 4 H s 33 -2.007207 2 H s - 10 -1.953325 1 Li s 94 1.424379 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.652135D-01 - MO Center= -6.6D-01, 1.8D-01, -2.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 2.151429 7 Li s 65 1.869869 5 Li s - 33 1.242720 2 H s 6 1.236325 1 Li s - 10 1.123449 1 Li s 102 1.100811 6 Li s - 98 -1.082127 6 Li s 131 -1.086088 7 Li s - 144 -1.068146 7 Li dyy 52 -0.937536 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.753696D-01 - MO Center= -1.9D-01, -3.6D-01, -4.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.333256 7 Li s 73 10.016303 5 Li s - 17 3.317130 1 Li pz 15 -3.079206 1 Li px - 65 -2.950440 5 Li s 123 2.605818 7 Li s - 53 -2.417885 4 H s 33 2.249343 2 H s - 132 -1.644480 7 Li px 86 1.602439 5 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.847343D-01 - MO Center= 2.9D-01, -8.8D-01, -4.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.457243 1 Li s 73 -3.750857 5 Li s - 131 -3.547783 7 Li s 102 -3.065490 6 Li s - 94 -1.672694 6 Li s 98 -1.534385 6 Li s - 52 1.487386 4 H s 32 1.109614 2 H s - 16 1.091657 1 Li py 66 -1.026379 5 Li px - - Vector 85 Occ=0.000000D+00 E= 3.863752D-01 - MO Center= -3.6D-01, -9.0D-01, 1.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.663541 1 Li s 73 -2.186696 5 Li s - 33 -1.499658 2 H s 53 1.265114 4 H s - 126 -0.853993 7 Li pz 88 -0.709809 5 Li dzz - 65 0.689331 5 Li s 9 -0.671494 1 Li pz - 102 -0.666682 6 Li s 112 0.649386 6 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.940305D-01 - MO Center= -4.6D-01, -1.1D+00, 1.2D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.840982 1 Li s 131 -2.771124 7 Li s - 33 -2.485247 2 H s 102 2.322386 6 Li s - 53 -2.298271 4 H s 94 -2.145795 6 Li s - 73 -2.110897 5 Li s 117 1.990008 6 Li dzz - 112 1.863505 6 Li dxx 7 -1.847963 1 Li px - - Vector 87 Occ=0.000000D+00 E= 3.951096D-01 - MO Center= -9.6D-02, -6.5D-01, -2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.757998 5 Li s 53 1.560585 4 H s - 9 1.540691 1 Li pz 102 -1.380009 6 Li s - 14 -1.253585 1 Li s 95 1.230570 6 Li px - 94 1.169464 6 Li s 66 -1.103840 5 Li px - 112 -1.081400 6 Li dxx 117 -0.978158 6 Li dzz - - Vector 88 Occ=0.000000D+00 E= 3.995419D-01 - MO Center= 1.3D-01, -1.9D-01, -1.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.569372 1 Li s 98 -1.916008 6 Li s - 53 1.856502 4 H s 33 1.810286 2 H s - 94 -1.604241 6 Li s 73 -1.293080 5 Li s - 131 -1.204023 7 Li s 96 0.898532 6 Li py - 102 -0.845924 6 Li s 66 -0.734320 5 Li px - - Vector 89 Occ=0.000000D+00 E= 4.056714D-01 - MO Center= -2.0D-02, -1.1D+00, 9.7D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.941293 1 Li s 102 -3.724310 6 Li s - 6 -2.027961 1 Li s 10 -1.807739 1 Li s - 73 -1.614852 5 Li s 131 -1.484276 7 Li s - 95 -1.366347 6 Li px 9 -1.352620 1 Li pz - 7 -1.291393 1 Li px 33 -1.290485 2 H s - - Vector 90 Occ=0.000000D+00 E= 4.207566D-01 - MO Center= -5.9D-01, -9.5D-01, -9.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.175284 2 H s 53 -2.147012 4 H s - 9 2.086590 1 Li pz 7 -1.660109 1 Li px - 95 1.645441 6 Li px 83 1.625342 5 Li dxx - 66 -1.598899 5 Li px 126 1.585794 7 Li pz - 146 -1.569950 7 Li dzz 32 1.417225 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.274484D-01 - MO Center= -2.8D-02, -1.4D+00, 1.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.781056 1 Li dxz 14 -2.900378 1 Li s - 97 2.765677 6 Li pz 7 2.676710 1 Li px - 6 2.655873 1 Li s 95 2.491664 6 Li px - 114 -2.377703 6 Li dxz 9 2.182670 1 Li pz - 117 -2.092005 6 Li dzz 112 -1.969520 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.450765D-01 - MO Center= -8.3D-01, -1.8D+00, -8.4D-01, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.046844 1 Li s 73 -2.326226 5 Li s - 131 -2.238729 7 Li s 8 -1.742078 1 Li py - 52 -1.609735 4 H s 7 1.462388 1 Li px - 26 1.440288 1 Li dxz 32 -1.382227 2 H s - 102 -1.308245 6 Li s 4 1.169132 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.614504D-01 - MO Center= -4.4D-01, -1.3D+00, -3.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.930106 4 H s 32 4.312161 2 H s - 53 2.937915 4 H s 33 2.631822 2 H s - 98 -2.532330 6 Li s 124 -2.465999 7 Li px - 102 2.355928 6 Li s 141 -2.208784 7 Li dxx - 68 -2.002326 5 Li pz 26 -1.884959 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.642134D-01 - MO Center= -1.6D-01, -2.5D-01, -4.9D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.501029 2 H s 9 -3.943574 1 Li pz - 52 -3.561980 4 H s 7 3.317922 1 Li px - 95 2.078444 6 Li px 69 2.032334 5 Li s - 127 -2.008905 7 Li s 13 1.933926 1 Li pz - 65 1.843731 5 Li s 97 -1.826190 6 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.673961D-01 - MO Center= 2.9D-01, 2.3D+00, 3.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.067380 2 H s 9 -2.623184 1 Li pz - 7 2.279053 1 Li px 52 -2.261588 4 H s - 95 1.252571 6 Li px 97 -1.233110 6 Li pz - 66 0.993791 5 Li px 28 -0.960795 1 Li dyz - 25 0.906689 1 Li dxy 85 0.862470 5 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.771118D-01 - MO Center= -4.0D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.801876 1 Li dxx 29 3.794423 1 Li dzz - 6 -2.598279 1 Li s 10 -2.386552 1 Li s - 27 2.172113 1 Li dyy 7 2.158295 1 Li px - 95 2.093642 6 Li px 9 2.048677 1 Li pz - 97 1.969759 6 Li pz 98 1.939363 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.978893D-01 - MO Center= 2.0D-02, -1.2D+00, -1.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.516580 4 H s 32 -2.938395 2 H s - 68 -2.252081 5 Li pz 88 -2.132694 5 Li dzz - 124 2.017767 7 Li px 141 1.944462 7 Li dxx - 65 1.715917 5 Li s 73 1.718026 5 Li s - 131 -1.673548 7 Li s 123 -1.635851 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.130829D-01 - MO Center= 2.5D-01, 1.8D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.832548 6 Li s 102 -3.465626 6 Li s - 53 -2.719041 4 H s 33 -2.702381 2 H s - 29 -2.355091 1 Li dzz 24 -2.334545 1 Li dxx - 32 1.612213 2 H s 52 1.606115 4 H s - 7 -1.426944 1 Li px 73 1.432190 5 Li s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782460D+00 - MO Center= 1.5D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586869 5 Li s 61 0.437575 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782287D+00 - MO Center= -2.9D+00, -5.5D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586853 7 Li s 119 0.437614 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771494D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587225 6 Li s 90 0.435360 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750460D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587298 1 Li s 2 0.433593 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.501900D-01 - MO Center= 6.0D-01, 3.8D+00, 6.1D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246818 3 H s 148 0.246446 8 H s - 42 0.190162 3 H s 149 0.188221 8 H s - 40 0.182098 3 H s 147 0.181978 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.890343D-01 - MO Center= -7.2D-03, -1.3D+00, 1.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.302789 2 H s 52 0.288125 4 H s - 94 0.186761 6 Li s 6 0.179422 1 Li s - 31 0.173472 2 H s 51 0.164251 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.612788D-01 - MO Center= 9.5D-02, -1.3D+00, -1.1D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.338287 4 H s 32 0.322427 2 H s - 51 -0.192337 4 H s 31 0.184986 2 H s - 65 -0.152590 5 Li s - - Vector 8 Occ=0.000000D+00 E=-1.591726D-01 - MO Center= -1.7D+00, -1.9D-01, -3.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.486483 7 Li s 123 0.471103 7 Li s - 69 0.373898 5 Li s 65 0.365393 5 Li s - 102 -0.242067 6 Li s 124 -0.200817 7 Li px - 33 -0.189896 2 H s 98 -0.184072 6 Li s - 14 0.166431 1 Li s 68 -0.152509 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.556584D-01 - MO Center= -2.4D-01, -1.3D-01, -1.6D+00, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.554192 5 Li s 131 -0.540885 7 Li s - 65 0.469744 5 Li s 69 0.462428 5 Li s - 123 -0.365226 7 Li s 127 -0.364733 7 Li s - 53 -0.238785 4 H s 68 -0.222109 5 Li pz - 33 0.199142 2 H s 17 0.191295 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.455376D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.684520 6 Li s 102 0.411417 6 Li s - 94 0.313040 6 Li s 6 -0.185854 1 Li s - 14 -0.178552 1 Li s 10 -0.166428 1 Li s - 101 0.151316 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.285785D-01 - MO Center= -7.3D-01, -2.4D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.079641 1 Li s 10 0.691628 1 Li s - 102 -0.374925 6 Li s 33 -0.308245 2 H s - 131 -0.306840 7 Li s 73 -0.305229 5 Li s - 53 -0.303456 4 H s 98 0.232593 6 Li s - 6 0.194074 1 Li s 100 -0.150512 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.171022D-01 - MO Center= -6.3D-01, -7.0D-01, -4.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.264572 1 Li s 130 -0.233195 7 Li pz - 100 0.220021 6 Li py 70 -0.215566 5 Li px - 129 0.168015 7 Li py 99 0.165830 6 Li px - 101 0.161318 6 Li pz 6 0.153982 1 Li s - 71 0.152288 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081323D-01 - MO Center= -1.0D-01, -6.0D-01, -7.9D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.352519 5 Li s 131 -1.340520 7 Li s - 33 0.626820 2 H s 53 -0.608985 4 H s - 15 -0.522575 1 Li px 17 0.520671 1 Li pz - 101 -0.357347 6 Li pz 99 0.349958 6 Li px - 128 -0.278958 7 Li px 72 0.254727 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.011728D-01 - MO Center= -2.8D-01, -1.3D+00, -2.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.440274 7 Li py 71 0.423166 5 Li py - 101 0.288127 6 Li pz 99 -0.274490 6 Li px - 53 0.247526 4 H s 33 -0.239721 2 H s - 70 -0.215219 5 Li px 130 0.215878 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.538725D-02 - MO Center= 6.6D-01, -5.3D-01, 5.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.306823 6 Li s 14 -1.706803 1 Li s - 43 -0.844835 3 H s 100 0.778092 6 Li py - 150 0.733965 8 H s 105 -0.367549 6 Li pz - 103 -0.365492 6 Li px 98 -0.345690 6 Li s - 104 0.312841 6 Li py 15 -0.307176 1 Li px - - Vector 16 Occ=0.000000D+00 E=-8.838935D-02 - MO Center= -1.2D-01, -5.5D-01, -2.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.728807 6 Li s 14 -1.303434 1 Li s - 53 -0.740146 4 H s 33 -0.697129 2 H s - 12 -0.490846 1 Li py 72 0.477123 5 Li pz - 128 0.478225 7 Li px 69 0.432628 5 Li s - 127 0.414903 7 Li s 103 -0.406152 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.511747D-02 - MO Center= 4.4D-01, -1.1D+00, 4.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.191549 4 H s 33 1.169832 2 H s - 73 1.117538 5 Li s 131 -1.065887 7 Li s - 99 0.850410 6 Li px 101 -0.832802 6 Li pz - 130 0.465348 7 Li pz 70 -0.432144 5 Li px - 134 0.364569 7 Li pz 76 0.361617 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.442340D-02 - MO Center= 2.9D-01, -6.3D-01, 3.2D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.758603 6 Li s 131 -2.301069 7 Li s - 73 -2.051096 5 Li s 150 1.133255 8 H s - 43 -1.019168 3 H s 127 -0.869133 7 Li s - 69 -0.810760 5 Li s 10 0.756286 1 Li s - 104 0.687333 6 Li py 132 -0.628338 7 Li px - - Vector 19 Occ=0.000000D+00 E=-6.939846D-02 - MO Center= 1.3D+00, 9.6D-01, 1.4D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.569689 1 Li s 102 -6.379068 6 Li s - 131 -1.783149 7 Li s 73 -1.528119 5 Li s - 105 0.917168 6 Li pz 103 0.905280 6 Li px - 150 -0.866726 8 H s 10 0.844468 1 Li s - 98 0.773558 6 Li s 17 0.725078 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.500639D-02 - MO Center= -6.3D-01, 9.5D-01, -5.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.144892 6 Li s 131 -4.416164 7 Li s - 73 -4.217080 5 Li s 43 -1.534252 3 H s - 98 1.355511 6 Li s 150 1.150650 8 H s - 103 -1.020848 6 Li px 15 -0.983977 1 Li px - 17 -0.970278 1 Li pz 105 -0.942996 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.416496D-02 - MO Center= -2.5D-01, -2.8D+00, -2.0D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.195093 1 Li s 131 -2.595632 7 Li s - 73 -2.517554 5 Li s 53 -1.506864 4 H s - 33 -1.468794 2 H s 98 1.233304 6 Li s - 10 -0.937462 1 Li s 15 0.873383 1 Li px - 17 0.874568 1 Li pz 102 0.701513 6 Li s - - Vector 22 Occ=0.000000D+00 E=-5.968470D-02 - MO Center= 4.7D-01, 1.4D-01, 4.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.105801 5 Li s 131 -2.968558 7 Li s - 103 -1.510366 6 Li px 105 1.446370 6 Li pz - 76 1.262982 5 Li pz 132 -1.238291 7 Li px - 99 -1.085027 6 Li px 101 1.083696 6 Li pz - 17 -0.883893 1 Li pz 15 0.835676 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.346575D-02 - MO Center= -9.5D-01, -6.1D-01, -7.9D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.946111 1 Li s 131 -1.533304 7 Li s - 73 -1.321444 5 Li s 102 -1.311158 6 Li s - 10 1.275886 1 Li s 134 0.900245 7 Li pz - 74 0.888914 5 Li px 98 0.748256 6 Li s - 127 -0.590929 7 Li s 105 0.578530 6 Li pz - - Vector 24 Occ=0.000000D+00 E=-5.181730D-02 - MO Center= 2.3D+00, -7.7D-01, 2.3D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -15.999570 6 Li s 14 15.026109 1 Li s - 103 3.303792 6 Li px 105 3.311164 6 Li pz - 98 -3.236778 6 Li s 10 3.202373 1 Li s - 15 2.343050 1 Li px 17 2.256395 1 Li pz - 43 1.620396 3 H s 150 -1.621150 8 H s - - Vector 25 Occ=0.000000D+00 E=-5.019774D-02 - MO Center= -1.5D+00, 4.2D-01, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.237476 7 Li s 132 1.158514 7 Li px - 76 -1.047990 5 Li pz 105 -0.792973 6 Li pz - 128 0.789994 7 Li px 73 -0.770225 5 Li s - 72 -0.757281 5 Li pz 127 0.726647 7 Li s - 15 -0.702583 1 Li px 103 0.701755 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.728741D-02 - MO Center= -2.2D+00, -2.0D+00, -1.9D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.213143 1 Li s 102 -6.970192 6 Li s - 73 -2.953667 5 Li s 10 2.870531 1 Li s - 131 -2.382302 7 Li s 15 1.949863 1 Li px - 16 1.662723 1 Li py 17 1.515163 1 Li pz - 74 1.066886 5 Li px 134 1.050413 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.581067D-02 - MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.498321 7 Li s 17 2.392451 1 Li pz - 73 2.396106 5 Li s 15 -2.067212 1 Li px - 103 1.043299 6 Li px 105 -0.854106 6 Li pz - 14 0.766648 1 Li s 102 -0.687148 6 Li s - 134 0.408866 7 Li pz 133 -0.361913 7 Li py - - Vector 28 Occ=0.000000D+00 E=-4.278938D-02 - MO Center= 7.6D-01, -1.5D+00, 5.0D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.249347 1 Li pz 15 -1.981909 1 Li px - 103 1.664692 6 Li px 105 -1.546639 6 Li pz - 133 1.041084 7 Li py 75 -1.035417 5 Li py - 76 -1.022872 5 Li pz 132 0.938835 7 Li px - 14 0.880882 1 Li s 73 -0.540717 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.909101D-02 - MO Center= 9.7D-02, -1.1D+00, 4.8D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.244692 1 Li s 73 -7.620193 5 Li s - 131 -6.812552 7 Li s 102 -5.419532 6 Li s - 16 4.018952 1 Li py 15 1.783908 1 Li px - 104 1.755903 6 Li py 17 1.369027 1 Li pz - 133 -1.368372 7 Li py 75 -1.271593 5 Li py - - Vector 30 Occ=0.000000D+00 E=-3.810050D-02 - MO Center= -1.5D+00, -1.8D+00, -1.6D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.252055 1 Li s 73 -9.442746 5 Li s - 131 -8.622233 7 Li s 102 8.229686 6 Li s - 16 3.642581 1 Li py 76 -2.354951 5 Li pz - 132 -2.276710 7 Li px 103 -1.304490 6 Li px - 105 -1.211319 6 Li pz 98 1.018088 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.170522D-02 - MO Center= 2.1D-01, -1.2D+00, -1.3D-02, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.581275 1 Li s 131 -17.448292 7 Li s - 73 -15.754007 5 Li s 17 4.706575 1 Li pz - 132 -4.712468 7 Li px 76 -4.605622 5 Li pz - 15 4.061392 1 Li px 102 -3.910819 6 Li s - 104 2.937744 6 Li py 10 2.433492 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.087806D-02 - MO Center= -3.0D-01, -2.5D+00, -3.2D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -42.562131 7 Li s 73 42.212023 5 Li s - 17 17.172536 1 Li pz 15 -16.996111 1 Li px - 134 6.033528 7 Li pz 74 -5.766108 5 Li px - 75 -5.220021 5 Li py 133 5.155967 7 Li py - 76 5.062480 5 Li pz 132 -4.924857 7 Li px - - Vector 33 Occ=0.000000D+00 E=-2.759230D-02 - MO Center= -1.2D+00, -1.2D+00, -8.4D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 55.191867 1 Li s 131 -20.134028 7 Li s - 73 -19.675653 5 Li s 102 -14.592988 6 Li s - 134 5.216344 7 Li pz 16 5.004535 1 Li py - 74 4.642843 5 Li px 17 2.709993 1 Li pz - 103 2.702007 6 Li px 76 -2.367042 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.682580D-02 - MO Center= 4.1D-01, -5.4D-01, -2.5D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.980397 5 Li s 15 -5.005621 1 Li px - 17 4.814276 1 Li pz 105 -4.361871 6 Li pz - 74 -4.117992 5 Li px 103 4.040795 6 Li px - 14 -3.954063 1 Li s 131 -3.949768 7 Li s - 134 3.340179 7 Li pz 101 1.091707 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-2.529611D-02 - MO Center= 1.3D-01, -3.2D-01, -1.6D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 34.348551 6 Li s 14 -23.805027 1 Li s - 73 -6.550744 5 Li s 105 -6.243745 6 Li pz - 103 -5.855613 6 Li px 17 -5.795756 1 Li pz - 15 -5.286888 1 Li px 10 -4.519644 1 Li s - 131 -3.858453 7 Li s 127 2.468655 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.378412D-02 - MO Center= 6.8D-01, -1.0D+00, 3.0D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 35.621538 6 Li s 14 -17.344629 1 Li s - 131 -13.932023 7 Li s 103 -7.262899 6 Li px - 10 5.614242 1 Li s 105 -5.534584 6 Li pz - 15 -5.213496 1 Li px 73 -4.333692 5 Li s - 17 -3.699090 1 Li pz 132 -3.089551 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.340854D-02 - MO Center= -2.0D+00, -2.3D-02, -9.3D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.066392 5 Li s 131 -15.410817 7 Li s - 102 -7.212234 6 Li s 76 5.375049 5 Li pz - 132 -4.685831 7 Li px 105 4.186732 6 Li pz - 17 3.899059 1 Li pz 33 -2.641221 2 H s - 53 2.632332 4 H s 14 2.521130 1 Li s - - Vector 38 Occ=0.000000D+00 E=-2.083909D-02 - MO Center= -9.2D-02, -6.6D-01, -8.2D-02, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.910712 1 Li s 102 -18.047164 6 Li s - 98 -8.056532 6 Li s 131 -5.813487 7 Li s - 73 -5.016709 5 Li s 10 4.087884 1 Li s - 17 3.843941 1 Li pz 15 3.701046 1 Li px - 53 3.364196 4 H s 16 3.217943 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.597870D-02 - MO Center= -3.6D-01, 5.6D-01, -3.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.345009 5 Li s 131 -21.620674 7 Li s - 17 10.404746 1 Li pz 15 -10.336402 1 Li px - 69 -5.479290 5 Li s 127 5.480593 7 Li s - 74 -4.164908 5 Li px 134 4.151871 7 Li pz - 11 4.092044 1 Li px 13 -3.885203 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.510061D-02 - MO Center= -2.0D+00, -5.1D-01, -2.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.152813 1 Li s 131 -17.275132 7 Li s - 73 -16.122950 5 Li s 102 12.759072 6 Li s - 10 -6.576998 1 Li s 16 3.774781 1 Li py - 76 -3.649367 5 Li pz 132 -3.617207 7 Li px - 33 2.763480 2 H s 134 2.738190 7 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.181420D-02 - MO Center= 5.9D-01, 1.3D+00, 5.7D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.992609 1 Li s 73 -12.023051 5 Li s - 131 -11.580855 7 Li s 102 -8.522912 6 Li s - 98 -5.983795 6 Li s 10 5.366147 1 Li s - 16 5.141703 1 Li py 74 3.473211 5 Li px - 134 3.425089 7 Li pz 99 2.097323 6 Li px - - Vector 42 Occ=0.000000D+00 E=-1.055331D-04 - MO Center= -2.6D-01, -2.1D+00, 3.1D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.182427 6 Li s 73 -7.624080 5 Li s - 131 -6.394111 7 Li s 14 4.346052 1 Li s - 98 -2.375501 6 Li s 33 2.180456 2 H s - 127 -2.048287 7 Li s 69 -2.024006 5 Li s - 53 1.748892 4 H s 105 -1.718129 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 1.516427D-03 - MO Center= 3.5D-01, 4.6D-01, 5.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.345219 1 Li s 102 -17.787452 6 Li s - 127 4.277055 7 Li s 69 3.969335 5 Li s - 105 3.481841 6 Li pz 103 3.434973 6 Li px - 131 -3.096844 7 Li s 98 3.070052 6 Li s - 33 -2.506597 2 H s 17 2.410975 1 Li pz - - Vector 44 Occ=0.000000D+00 E= 4.561631D-03 - MO Center= -2.4D-01, -2.4D+00, -2.4D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.106462 7 Li s 73 23.799543 5 Li s - 15 -11.327190 1 Li px 17 11.124808 1 Li pz - 53 4.236368 4 H s 33 -4.167798 2 H s - 134 3.215464 7 Li pz 74 -3.175973 5 Li px - 75 -3.062695 5 Li py 133 2.814611 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.131976D-03 - MO Center= -5.7D-01, -2.7D-01, -9.9D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.009071 1 Li s 102 -10.022038 6 Li s - 131 -5.797291 7 Li s 17 3.606893 1 Li pz - 10 -2.485644 1 Li s 73 -1.891366 5 Li s - 15 1.854581 1 Li px 72 1.684886 5 Li pz - 132 -1.623300 7 Li px 105 1.608477 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.321785D-03 - MO Center= -1.0D+00, -2.1D+00, -1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.002465 7 Li s 73 8.713679 5 Li s - 53 3.343513 4 H s 33 -3.194768 2 H s - 15 -2.221237 1 Li px 102 2.176513 6 Li s - 103 -1.991434 6 Li px 14 -1.813550 1 Li s - 17 1.623363 1 Li pz 75 -1.565561 5 Li py - - Vector 47 Occ=0.000000D+00 E= 1.557841D-02 - MO Center= -5.9D-01, -3.6D-01, -6.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.507568 5 Li s 131 -12.856418 7 Li s - 33 -3.799585 2 H s 53 3.558930 4 H s - 15 -3.495264 1 Li px 17 3.203878 1 Li pz - 76 2.451254 5 Li pz 132 -2.317317 7 Li px - 74 -2.155888 5 Li px 134 2.088163 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.751355D-02 - MO Center= 6.2D-01, -1.6D+00, 5.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.024856 6 Li s 73 -17.011635 5 Li s - 131 -16.630042 7 Li s 14 11.362379 1 Li s - 98 -8.166762 6 Li s 76 -4.097808 5 Li pz - 132 -4.056677 7 Li px 103 -3.434622 6 Li px - 105 -3.295269 6 Li pz 16 3.120106 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.353211D-02 - MO Center= -1.0D+00, -1.3D+00, -9.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.082741 1 Li s 102 -25.255395 6 Li s - 15 5.310975 1 Li px 17 4.538569 1 Li pz - 103 4.284208 6 Li px 105 4.269859 6 Li pz - 10 -4.220841 1 Li s 98 4.071909 6 Li s - 16 2.425780 1 Li py 11 -1.457506 1 Li px - - Vector 50 Occ=0.000000D+00 E= 2.799755D-02 - MO Center= -8.1D-01, -7.4D-01, -1.0D+00, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.530379 7 Li s 73 25.293194 5 Li s - 17 10.475367 1 Li pz 15 -9.855874 1 Li px - 33 4.683075 2 H s 53 -4.323484 4 H s - 134 4.342949 7 Li pz 74 -4.238542 5 Li px - 75 -2.836782 5 Li py 76 2.745649 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.946973D-02 - MO Center= 1.7D-01, -9.6D-01, 8.2D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -23.221682 7 Li s 73 21.803112 5 Li s - 17 6.650490 1 Li pz 15 -6.113288 1 Li px - 132 -4.254156 7 Li px 69 -4.223157 5 Li s - 76 4.101875 5 Li pz 127 3.889170 7 Li s - 105 3.654020 6 Li pz 103 -3.360089 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.115217D-02 - MO Center= -3.6D-01, -4.2D-01, -3.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.111000 1 Li s 131 -9.760220 7 Li s - 73 -9.308461 5 Li s 102 -9.270056 6 Li s - 98 5.765653 6 Li s 127 -3.087947 7 Li s - 16 3.012996 1 Li py 69 -2.968454 5 Li s - 10 -2.760422 1 Li s 17 2.301100 1 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.336699D-02 - MO Center= -6.9D-02, -2.1D+00, -2.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.337148 1 Li s 102 -17.436904 6 Li s - 73 -13.245876 5 Li s 131 -11.137432 7 Li s - 53 4.851665 4 H s 33 4.301935 2 H s - 15 3.926731 1 Li px 98 -3.745173 6 Li s - 17 3.081731 1 Li pz 103 2.915134 6 Li px - - Vector 54 Occ=0.000000D+00 E= 4.854967D-02 - MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.940045 1 Li s 73 -12.523709 5 Li s - 131 -12.436132 7 Li s 10 -11.262205 1 Li s - 53 -5.292090 4 H s 33 -5.097042 2 H s - 127 5.015950 7 Li s 69 4.985233 5 Li s - 98 4.173124 6 Li s 102 -4.154163 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.781885D-02 - MO Center= -8.2D-01, -1.2D+00, -8.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.025992 1 Li s 73 -7.105376 5 Li s - 98 -6.282110 6 Li s 131 -6.019908 7 Li s - 33 4.166409 2 H s 53 3.803327 4 H s - 102 3.644670 6 Li s 16 2.751798 1 Li py - 10 -2.472802 1 Li s 12 -2.209424 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.406949D-02 - MO Center= -1.0D-01, -5.3D-01, 8.1D-03, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 9.073697 7 Li s 73 -8.196246 5 Li s - 53 -5.170044 4 H s 127 -4.986111 7 Li s - 69 4.712964 5 Li s 33 4.463364 2 H s - 15 2.584573 1 Li px 17 -2.564048 1 Li pz - 134 -1.927732 7 Li pz 132 1.832527 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.587247D-02 - MO Center= -6.5D-01, -1.1D+00, -5.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -7.101694 2 H s 10 6.885511 1 Li s - 53 -6.918272 4 H s 13 2.367683 1 Li pz - 11 2.052130 1 Li px 94 1.563665 6 Li s - 69 1.245056 5 Li s 12 1.194057 1 Li py - 127 1.127821 7 Li s 97 -0.920992 6 Li pz - - Vector 58 Occ=0.000000D+00 E= 8.069798D-02 - MO Center= 4.4D-01, 2.8D+00, 4.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.832088 6 Li s 14 -9.046677 1 Li s - 131 -5.870943 7 Li s 150 -4.920067 8 H s - 43 4.671326 3 H s 73 -3.350675 5 Li s - 105 -3.118251 6 Li pz 103 -3.093328 6 Li px - 69 -2.762564 5 Li s 33 2.568639 2 H s - - Vector 59 Occ=0.000000D+00 E= 8.091393D-02 - MO Center= -4.7D-01, -1.3D+00, -5.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.440378 5 Li s 127 4.881388 7 Li s - 102 -4.704366 6 Li s 69 -4.140014 5 Li s - 11 4.080854 1 Li px 131 -4.036275 7 Li s - 13 -3.350891 1 Li pz 17 3.309968 1 Li pz - 15 -2.534712 1 Li px 14 2.158097 1 Li s - - Vector 60 Occ=0.000000D+00 E= 8.925582D-02 - MO Center= 1.5D-04, -6.6D-01, 3.5D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.742611 1 Li s 98 -6.355070 6 Li s - 131 -3.965085 7 Li s 73 -3.939872 5 Li s - 33 3.698721 2 H s 53 3.696344 4 H s - 10 3.192302 1 Li s 102 -2.954487 6 Li s - 127 -2.463232 7 Li s 69 -2.244328 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.102325D-01 - MO Center= -6.1D-01, -7.3D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.391494 2 H s 53 -2.329460 4 H s - 11 1.045029 1 Li px 13 -1.013197 1 Li pz - 52 0.910640 4 H s 32 -0.872321 2 H s - 83 0.547432 5 Li dxx 146 -0.550126 7 Li dzz - 142 0.473207 7 Li dxy 73 0.465052 5 Li s - - Vector 62 Occ=0.000000D+00 E= 1.200985D-01 - MO Center= -2.8D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.043796 4 H s 10 2.915002 1 Li s - 33 -2.289842 2 H s 11 1.158838 1 Li px - 14 1.154748 1 Li s 98 -1.155656 6 Li s - 94 1.124351 6 Li s 13 0.835053 1 Li pz - 99 0.811049 6 Li px 97 -0.704243 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.266525D-01 - MO Center= -2.1D-01, -8.5D-01, -4.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.598555 2 H s 53 -3.005227 4 H s - 13 -1.918182 1 Li pz 11 1.640551 1 Li px - 73 1.559011 5 Li s 131 -1.511715 7 Li s - 69 -1.204316 5 Li s 17 1.110330 1 Li pz - 15 -1.046031 1 Li px 127 1.030811 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.346423D-01 - MO Center= -4.7D-01, -9.6D-01, -5.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.661523 1 Li s 98 -3.140800 6 Li s - 53 2.161045 4 H s 14 1.977009 1 Li s - 33 1.890608 2 H s 69 -1.895503 5 Li s - 127 -1.858384 7 Li s 102 -1.278760 6 Li s - 101 1.101822 6 Li pz 99 1.082282 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.380610D-01 - MO Center= -5.7D-01, -9.0D-01, -5.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.865855 4 H s 33 3.809164 2 H s - 131 3.378221 7 Li s 73 -3.262248 5 Li s - 127 -1.503717 7 Li s 69 1.475246 5 Li s - 17 -1.410823 1 Li pz 15 1.393790 1 Li px - 143 -0.694898 7 Li dxz 85 0.672157 5 Li dxz - - Vector 66 Occ=0.000000D+00 E= 1.530767D-01 - MO Center= -5.4D-01, -7.7D-01, -5.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.679601 1 Li s 98 -3.693611 6 Li s - 33 3.166446 2 H s 53 2.888710 4 H s - 127 -1.475286 7 Li s 69 -1.378754 5 Li s - 102 1.262347 6 Li s 12 1.117375 1 Li py - 84 1.102074 5 Li dxy 145 1.100710 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.713690D-01 - MO Center= 8.2D-02, -1.0D+00, 1.6D-04, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.369775 4 H s 33 1.303490 2 H s - 32 1.034822 2 H s 87 -1.033680 5 Li dyz - 142 1.009948 7 Li dxy 73 -1.001306 5 Li s - 131 0.994075 7 Li s 52 -0.980688 4 H s - 116 -0.900606 6 Li dyz 113 0.853860 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.835658D-01 - MO Center= -3.0D-01, -7.1D-01, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.564441 6 Li s 14 -2.751653 1 Li s - 10 2.125268 1 Li s 98 -1.520820 6 Li s - 142 -0.978122 7 Li dxy 131 -0.927077 7 Li s - 87 -0.909957 5 Li dyz 73 -0.846422 5 Li s - 103 -0.809007 6 Li px 105 -0.780557 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.073050D-01 - MO Center= 2.8D-02, -1.3D+00, 3.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.288568 1 Li s 127 -3.254583 7 Li s - 69 -3.238029 5 Li s 14 3.191433 1 Li s - 53 3.044721 4 H s 33 2.789126 2 H s - 131 -1.481334 7 Li s 114 1.383950 6 Li dxz - 73 -1.334191 5 Li s 72 -1.197939 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.175056D-01 - MO Center= -4.1D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.060420 2 H s 73 -3.350201 5 Li s - 53 -3.178630 4 H s 131 2.974147 7 Li s - 15 1.783152 1 Li px 17 -1.728123 1 Li pz - 9 -1.374456 1 Li pz 7 1.194840 1 Li px - 84 -1.043803 5 Li dxy 145 1.041419 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.214866D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.970683 6 Li s 14 -4.363952 1 Li s - 131 2.665114 7 Li s 73 2.622915 5 Li s - 33 -1.830622 2 H s 53 -1.680374 4 H s - 69 -1.543032 5 Li s 127 -1.382002 7 Li s - 101 -1.255855 6 Li pz 99 -1.221594 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.353029D-01 - MO Center= -2.7D-01, -1.4D+00, -2.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -6.758444 6 Li s 53 6.660488 4 H s - 33 6.610942 2 H s 14 5.033082 1 Li s - 6 -2.090640 1 Li s 73 -1.770945 5 Li s - 131 -1.701929 7 Li s 101 1.622467 6 Li pz - 99 1.533856 6 Li px 32 1.376590 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458251D-01 - MO Center= 1.2D-01, -1.0D+00, 3.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.501176 4 H s 69 -2.868286 5 Li s - 131 -2.756076 7 Li s 127 2.742172 7 Li s - 33 -2.575057 2 H s 73 2.159445 5 Li s - 52 1.808427 4 H s 32 -1.515811 2 H s - 72 -1.090378 5 Li pz 128 1.075180 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.560166D-01 - MO Center= -9.3D-01, -1.4D+00, -9.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.433249 1 Li dzz 24 1.414137 1 Li dxx - 52 -1.293714 4 H s 32 1.067214 2 H s - 9 -0.564468 1 Li pz 127 0.534329 7 Li s - 146 -0.495551 7 Li dzz 83 0.485368 5 Li dxx - 7 0.453825 1 Li px 69 -0.419032 5 Li s - - Vector 75 Occ=0.000000D+00 E= 2.713202D-01 - MO Center= -4.4D-01, -1.2D+00, -4.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.554400 1 Li s 102 -5.054515 6 Li s - 33 -2.261186 2 H s 53 -2.152995 4 H s - 131 -1.378499 7 Li s 73 -1.264327 5 Li s - 98 1.204320 6 Li s 25 1.181076 1 Li dxy - 113 1.185796 6 Li dxy 28 1.174635 1 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.741343D-01 - MO Center= 7.2D-02, -9.0D-01, 2.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -4.758577 6 Li s 32 4.399398 2 H s - 33 4.122129 2 H s 102 4.002570 6 Li s - 52 3.929281 4 H s 73 -3.889308 5 Li s - 53 3.842934 4 H s 14 3.713425 1 Li s - 95 3.311950 6 Li px 97 3.236354 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.940162D-01 - MO Center= -9.4D-02, -1.1D+00, -5.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.757100 1 Li s 102 -10.974898 6 Li s - 10 -6.143207 1 Li s 73 -4.262506 5 Li s - 6 -3.972536 1 Li s 7 -3.961219 1 Li px - 9 -3.772132 1 Li pz 97 -3.725867 6 Li pz - 94 3.598232 6 Li s 98 3.024341 6 Li s - - Vector 78 Occ=0.000000D+00 E= 2.999139D-01 - MO Center= -3.6D-01, -1.1D+00, -3.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 9.478859 7 Li s 73 -7.622530 5 Li s - 53 -5.830701 4 H s 52 -5.509172 4 H s - 32 4.714819 2 H s 33 4.574470 2 H s - 14 -3.365034 1 Li s 95 3.195960 6 Li px - 68 3.054202 5 Li pz 123 -3.031278 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.275507D-01 - MO Center= -4.1D-01, -5.4D-01, -6.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.224277 6 Li s 73 -3.966331 5 Li s - 131 -3.142956 7 Li s 65 2.959697 5 Li s - 10 -2.864900 1 Li s 123 2.666437 7 Li s - 26 2.519819 1 Li dxz 94 -2.053443 6 Li s - 69 1.904428 5 Li s 95 1.860342 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.411314D-01 - MO Center= -7.3D-01, -1.1D+00, -7.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.590464 5 Li s 131 -4.341926 7 Li s - 69 -1.918040 5 Li s 17 1.891204 1 Li pz - 15 -1.871185 1 Li px 127 1.807795 7 Li s - 25 1.714340 1 Li dxy 28 -1.721307 1 Li dyz - 7 1.684289 1 Li px 9 -1.609867 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.476866D-01 - MO Center= -1.9D-01, 4.7D-01, -2.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.318999 1 Li s 131 -4.080760 7 Li s - 73 -3.467338 5 Li s 102 -3.060019 6 Li s - 10 -2.834484 1 Li s 6 -2.795115 1 Li s - 98 1.848179 6 Li s 53 -1.698690 4 H s - 127 1.626521 7 Li s 69 1.558277 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.529615D-01 - MO Center= -5.3D-02, 8.4D-01, 1.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.031655 6 Li s 10 1.931941 1 Li s - 26 -1.075780 1 Li dxz 149 -1.051453 8 H s - 33 1.029232 2 H s 42 -0.999439 3 H s - 73 0.854861 5 Li s 94 0.795530 6 Li s - 6 0.747892 1 Li s 97 -0.722847 6 Li pz - - Vector 83 Occ=0.000000D+00 E= 3.551047D-01 - MO Center= -2.4D-01, -2.5D-01, -4.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.898070 5 Li s 131 -9.775575 7 Li s - 53 -3.398004 4 H s 33 3.363742 2 H s - 17 3.177244 1 Li pz 15 -3.115041 1 Li px - 32 2.273840 2 H s 52 -2.221908 4 H s - 65 -2.057824 5 Li s 123 1.883829 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.631293D-01 - MO Center= -7.7D-01, -6.4D-01, -6.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.260060 5 Li s 131 -1.180870 7 Li s - 125 0.952253 7 Li py 126 -0.945951 7 Li pz - 66 0.931594 5 Li px 67 -0.918378 5 Li py - 52 -0.826831 4 H s 7 0.810381 1 Li px - 121 -0.782690 7 Li py 63 0.741508 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.702546D-01 - MO Center= -3.3D-01, -2.5D-01, -4.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.202040 1 Li s 102 -3.924980 6 Li s - 131 -3.751926 7 Li s 73 -3.454861 5 Li s - 53 -2.299564 4 H s 33 -2.107616 2 H s - 6 -1.386424 1 Li s 127 1.146145 7 Li s - 16 1.121209 1 Li py 117 1.109944 6 Li dzz - - Vector 86 Occ=0.000000D+00 E= 3.767522D-01 - MO Center= -3.7D-01, -9.3D-01, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.072953 1 Li s 33 2.373634 2 H s - 98 -2.320317 6 Li s 53 2.271829 4 H s - 102 -2.152838 6 Li s 10 1.790737 1 Li s - 131 -1.548085 7 Li s 73 -1.353341 5 Li s - 52 1.253073 4 H s 6 1.215947 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.841241D-01 - MO Center= 9.8D-02, -1.0D+00, 2.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.039325 4 H s 33 1.978249 2 H s - 13 -0.631358 1 Li pz 31 0.616165 2 H s - 14 -0.607758 1 Li s 101 -0.610171 6 Li pz - 11 0.592978 1 Li px 142 0.584454 7 Li dxy - 51 -0.576870 4 H s 99 0.570139 6 Li px - - Vector 88 Occ=0.000000D+00 E= 3.875129D-01 - MO Center= -2.3D-01, -9.0D-01, -2.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.573600 1 Li s 73 -4.137685 5 Li s - 131 -4.080790 7 Li s 102 3.174168 6 Li s - 94 -3.017507 6 Li s 98 -2.500525 6 Li s - 117 2.095310 6 Li dzz 112 2.059337 6 Li dxx - 115 2.050034 6 Li dyy 7 -1.526501 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.949502D-01 - MO Center= 4.9D-01, -1.1D+00, 4.3D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.486873 1 Li s 102 -3.684600 6 Li s - 96 1.451219 6 Li py 92 -1.054961 6 Li py - 100 -1.047126 6 Li py 10 -0.986325 1 Li s - 15 0.873874 1 Li px 17 0.875274 1 Li pz - 65 -0.862820 5 Li s 123 -0.844460 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.038215D-01 - MO Center= -5.8D-01, -9.2D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.978427 1 Li pz 95 1.815368 6 Li px - 126 1.800401 7 Li pz 66 -1.778945 5 Li px - 32 1.713095 2 H s 33 1.690383 2 H s - 7 -1.671981 1 Li px 52 -1.671159 4 H s - 83 1.639450 5 Li dxx 53 -1.629911 4 H s - - Vector 91 Occ=0.000000D+00 E= 4.156789D-01 - MO Center= -5.7D-01, -1.7D+00, -5.6D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.340552 1 Li s 131 -2.449830 7 Li s - 73 -2.345756 5 Li s 26 -1.979977 1 Li dxz - 6 -1.932077 1 Li s 10 -1.106804 1 Li s - 8 -1.022223 1 Li py 29 0.974286 1 Li dzz - 24 0.955144 1 Li dxx 94 0.925862 6 Li s - - Vector 92 Occ=0.000000D+00 E= 4.237691D-01 - MO Center= -2.5D-01, -1.6D+00, -2.8D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.540563 1 Li dxz 7 2.866734 1 Li px - 97 2.871706 6 Li pz 95 2.777685 6 Li px - 9 2.654145 1 Li pz 114 -2.534738 6 Li dxz - 117 -1.991490 6 Li dzz 6 1.952172 1 Li s - 112 -1.955466 6 Li dxx 53 1.245863 4 H s - - Vector 93 Occ=0.000000D+00 E= 4.486610D-01 - MO Center= -4.4D-01, -1.4D+00, -2.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.135306 4 H s 32 4.646216 2 H s - 14 -3.262269 1 Li s 53 2.917780 4 H s - 33 2.712300 2 H s 124 -2.697131 7 Li px - 102 2.602154 6 Li s 68 -2.414997 5 Li pz - 26 -2.325020 1 Li dxz 141 -2.221560 7 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.578999D-01 - MO Center= -2.7D-01, -1.2D+00, -3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.405088 2 H s 52 -4.654426 4 H s - 9 -4.467083 1 Li pz 7 4.307615 1 Li px - 95 2.289636 6 Li px 13 2.160194 1 Li pz - 97 -2.110811 6 Li pz 11 -2.087791 1 Li px - 69 2.064263 5 Li s 127 -1.939792 7 Li s - - Vector 95 Occ=0.000000D+00 E= 4.654134D-01 - MO Center= 5.0D-01, 3.4D+00, 5.1D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116712 1 Li px 32 1.076892 2 H s - 52 -1.056703 4 H s 9 -1.043719 1 Li pz - 127 0.818086 7 Li s 69 -0.743191 5 Li s - 95 0.689890 6 Li px 97 -0.594624 6 Li pz - 66 0.481514 5 Li px 85 0.483389 5 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.669171D-01 - MO Center= -4.0D-01, -3.9D-01, -3.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.885960 1 Li dzz 24 3.821570 1 Li dxx - 9 2.687974 1 Li pz 7 2.525959 1 Li px - 10 -2.506108 1 Li s 6 -2.440094 1 Li s - 98 2.339704 6 Li s 32 -2.220194 2 H s - 27 2.171672 1 Li dyy 52 -2.096714 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.870412D-01 - MO Center= -4.1D-03, -1.2D+00, -1.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.231935 4 H s 32 -2.809338 2 H s - 68 -2.089008 5 Li pz 88 -2.024257 5 Li dzz - 124 1.873372 7 Li px 141 1.857678 7 Li dxx - 65 1.737003 5 Li s 123 -1.661301 7 Li s - 73 1.603966 5 Li s 131 -1.517303 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.090809D-01 - MO Center= 3.6D-01, 2.1D+00, 3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.692724 6 Li s 102 -3.296105 6 Li s - 33 -2.354964 2 H s 53 -2.360628 4 H s - 29 -2.036603 1 Li dzz 24 -2.016642 1 Li dxx - 32 1.797533 2 H s 52 1.742974 4 H s - 94 1.438064 6 Li s 73 1.429019 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.746 0.902 0.750 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.768 0.869 0.940 0.973 0.953 0.754 0.862 0.609 0.524 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.646 0.671 0.737 0.716 0.650 0.843 0.777 0.877 0.822 0.780 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 40 38 39 - overlap 0.779 0.887 0.758 0.903 0.847 0.810 0.874 0.722 0.692 0.974 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 44 44 42 43 46 47 49 48 51 - overlap 0.953 0.657 0.657 0.897 0.836 0.948 0.897 0.693 0.732 0.785 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 59 57 58 60 - overlap 0.909 0.758 0.933 0.888 0.872 0.953 0.759 0.721 0.861 0.952 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.968 0.948 0.963 0.966 0.964 0.987 0.988 0.985 0.987 0.955 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.962 0.973 0.936 0.933 0.979 0.982 0.988 0.972 0.862 0.978 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 84 89 89 90 - overlap 0.942 0.886 0.950 0.698 0.743 0.732 0.599 0.521 0.806 0.896 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 99 100 - overlap 0.692 0.690 0.906 0.939 0.947 0.947 0.996 0.991 0.906 0.901 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.939 0.934 0.999 0.999 0.998 0.996 0.968 0.966 1.000 0.995 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.996 0.861 0.807 0.867 0.756 0.530 0.732 0.637 0.743 0.587 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 124 121 123 126 125 127 128 129 130 - overlap 0.767 0.900 0.823 0.494 0.902 0.809 0.987 0.810 0.810 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.979 0.952 0.977 0.937 0.980 1.000 0.983 0.982 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.996 1.000 0.996 0.999 0.962 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.963 0.997 1.000 0.993 0.993 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47141359 y = -1.43168987 z = -0.48256559 - - moments of inertia (a.u.) - ------------------ - 518.293185617169 -19.489294617195 172.893149800420 - -19.489294617195 650.337634641770 -17.390187104071 - 172.893149800420 -17.390187104071 508.480302409103 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.336626 4.117994 1.224081 -5.005449 - 1 0 1 0 -1.606620 7.050824 5.746729 -14.404173 - 1 0 0 1 0.402985 4.287471 1.234819 -5.119305 - - 2 2 0 0 2.675790 -83.217032 -61.014736 146.907558 - 2 1 1 0 -0.224005 -15.297544 -11.470767 26.544305 - 2 1 0 1 -15.084749 28.848698 30.026828 -73.960275 - 2 0 2 0 -11.515802 -97.730979 -89.610361 175.825538 - 2 0 1 1 -0.411076 -15.158616 -11.180375 25.927915 - 2 0 0 2 2.893511 -85.885371 -62.493743 151.272625 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.915406 -3.194688 -1.915641 0.000546 -0.000303 0.000728 - 2 h -1.959124 -2.636510 2.261467 -0.000523 0.000109 -0.000210 - 3 h 0.574986 7.240033 0.603959 0.000024 -0.000141 0.000023 - 4 h 2.256556 -2.598864 -1.940639 -0.000428 -0.000140 0.000894 - 5 li 2.751335 -0.998754 -5.527650 0.000125 0.000707 -0.000743 - 6 li 2.062519 -2.634588 2.013669 0.000069 -0.000353 -0.000396 - 7 li -5.424554 -1.045091 2.842606 0.000330 0.000305 -0.000150 - 8 h 1.700453 7.210531 1.716954 -0.000144 -0.000183 -0.000146 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.41 | - ---------------------------------------- - | WALL | 0.01 | 4.42 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -29.70773675 -3.6D-05 0.00089 0.00040 0.02774 0.07314 2653.6 - - - Forcing step in negative mode 1 eval=-2.1D-01 grad= 5.4D-04 step=-9.0D-03 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2593.3 - Time prior to 1st pass: 2593.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7077573758 -4.58D+01 4.59D-05 6.42D-07 2597.1 - 1.72D-05 5.41D-07 - d= 0,ls=0.0,diis 2 -29.7077578060 -4.30D-07 5.40D-05 1.77D-07 2600.9 - 6.20D-06 8.09D-08 - d= 0,ls=0.0,diis 3 -29.7077558673 1.94D-06 4.27D-05 7.81D-07 2604.6 - 3.65D-06 2.85D-07 - d= 0,ls=0.0,diis 4 -29.7077582015 -2.33D-06 7.07D-06 2.52D-08 2608.4 - 1.12D-06 1.42D-08 - d= 0,ls=0.0,diis 5 -29.7077582577 -5.63D-08 1.25D-06 1.43D-09 2612.2 - 5.29D-07 1.19D-09 - - - Total DFT energy = -29.707758257744 - One electron energy = -70.992071386638 - Coulomb energy = 31.013792031521 - Exchange-Corr. energy = -5.831843703780 - Nuclear repulsion energy = 16.102364801153 - - Numeric. integr. density = 14.999996833236 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782612D+00 - MO Center= 1.5D+00, -5.4D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587382 5 Li s 61 0.435899 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782471D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587326 7 Li s 119 0.435884 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772201D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587337 6 Li s 90 0.435289 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750518D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588083 1 Li s 2 0.431119 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.501515D-01 - MO Center= 6.1D-01, 3.8D+00, 6.2D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246545 3 H s 148 0.246384 8 H s - 42 0.192820 3 H s 149 0.189662 8 H s - 40 0.182243 3 H s 147 0.182374 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.917936D-01 - MO Center= -3.5D-02, -1.3D+00, 5.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.266601 2 H s 52 0.256826 4 H s - 94 0.236468 6 Li s 6 0.196001 1 Li s - 31 0.172289 2 H s 51 0.164876 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.632565D-01 - MO Center= 4.6D-02, -1.3D+00, -3.3D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.326438 4 H s 32 0.314107 2 H s - 51 -0.190948 4 H s 31 0.184699 2 H s - 65 -0.153132 5 Li s 123 0.152048 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.639711D-01 - MO Center= -1.5D+00, -7.1D-01, -1.5D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.331768 1 Li s 102 -0.296778 6 Li s - 65 0.230966 5 Li s 123 0.220328 7 Li s - 98 -0.208156 6 Li s 6 0.205321 1 Li s - 14 0.167247 1 Li s 69 0.160256 5 Li s - 127 0.157207 7 Li s 94 -0.151403 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.455332D-01 - MO Center= -1.4D+00, -3.2D-01, -1.2D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.497631 7 Li s 73 0.487618 5 Li s - 127 -0.320935 7 Li s 123 -0.319322 7 Li s - 65 0.310189 5 Li s 69 0.304659 5 Li s - 124 0.171919 7 Li px 68 -0.165302 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.316245D-01 - MO Center= 4.7D-01, -4.7D-01, 5.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.766935 6 Li s 14 -0.425935 1 Li s - 127 0.335579 7 Li s 69 0.331194 5 Li s - 10 -0.267276 1 Li s 94 0.249288 6 Li s - 6 -0.247409 1 Li s 98 0.198518 6 Li s - 101 0.156787 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.211208D-01 - MO Center= -1.7D-01, -2.4D+00, -1.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.582919 1 Li s 73 -0.904320 5 Li s - 131 -0.857314 7 Li s 98 0.466664 6 Li s - 102 0.427277 6 Li s 16 0.189555 1 Li py - 76 -0.178738 5 Li pz 132 -0.168943 7 Li px - 53 -0.166858 4 H s 33 -0.163113 2 H s - - Vector 12 Occ=0.000000D+00 E=-1.156212D-01 - MO Center= 4.5D-01, -7.3D-01, 3.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.459023 6 Li s 73 -0.655552 5 Li s - 131 -0.546689 7 Li s 10 0.359825 1 Li s - 101 0.294674 6 Li pz 99 0.279305 6 Li px - 94 0.247697 6 Li s 14 -0.209585 1 Li s - 103 -0.192073 6 Li px 105 -0.191890 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.123566D-01 - MO Center= 2.5D-01, -4.9D-01, 2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.978482 7 Li s 73 1.909597 5 Li s - 17 0.674393 1 Li pz 15 -0.666125 1 Li px - 33 0.433709 2 H s 53 -0.434347 4 H s - 130 -0.326152 7 Li pz 70 0.313008 5 Li px - 99 0.300915 6 Li px 132 -0.300855 7 Li px - - Vector 14 Occ=0.000000D+00 E=-9.582407D-02 - MO Center= -6.4D-01, -1.5D+00, -6.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.418721 7 Li py 71 0.405185 5 Li py - 73 0.210221 5 Li s 131 -0.201747 7 Li s - 133 -0.192122 7 Li py 75 0.186013 5 Li py - 15 -0.181238 1 Li px 17 0.175194 1 Li pz - 101 0.162018 6 Li pz 67 0.156844 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.048708D-02 - MO Center= 6.2D-01, -7.8D-01, 5.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.596538 1 Li s 102 -2.397587 6 Li s - 100 -0.617827 6 Li py 43 0.587714 3 H s - 150 -0.569962 8 H s 104 -0.519259 6 Li py - 15 0.454904 1 Li px 17 0.431345 1 Li pz - 103 0.379387 6 Li px 105 0.378634 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.245458D-02 - MO Center= -2.6D-02, -5.1D-01, -3.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.623137 6 Li s 14 0.614681 1 Li s - 73 0.544596 5 Li s 98 -0.524478 6 Li s - 131 0.523896 7 Li s 53 -0.518534 4 H s - 33 -0.510027 2 H s 128 0.358921 7 Li px - 72 0.345686 5 Li pz 100 -0.308434 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.841304D-02 - MO Center= -1.7D-01, -2.2D-01, -2.7D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.810739 7 Li s 69 0.771309 5 Li s - 53 -0.742985 4 H s 14 -0.682458 1 Li s - 33 -0.643372 2 H s 104 -0.612129 6 Li py - 16 0.590458 1 Li py 12 0.586118 1 Li py - 150 -0.524670 8 H s 72 0.482307 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.599629D-02 - MO Center= 6.7D-01, -9.8D-01, 7.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.562076 2 H s 53 -1.461954 4 H s - 101 -0.749513 6 Li pz 99 0.740765 6 Li px - 105 -0.613982 6 Li pz 131 0.607989 7 Li s - 103 0.604825 6 Li px 73 -0.524981 5 Li s - 128 -0.524802 7 Li px 72 0.466062 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.174126D-02 - MO Center= -6.3D-01, -1.4D+00, -5.5D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.422885 1 Li s 102 -7.206224 6 Li s - 103 1.017809 6 Li px 98 0.991914 6 Li s - 105 0.990565 6 Li pz 15 0.740357 1 Li px - 17 0.741563 1 Li pz 150 -0.672593 8 H s - 10 -0.641099 1 Li s 53 -0.595283 4 H s - - Vector 20 Occ=0.000000D+00 E=-7.074944D-02 - MO Center= -1.4D+00, -7.6D-02, -1.3D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.895909 1 Li s 131 -4.703154 7 Li s - 73 -4.500259 5 Li s 102 2.602242 6 Li s - 53 -0.983202 4 H s 33 -0.928437 2 H s - 98 0.846844 6 Li s 132 -0.844613 7 Li px - 76 -0.816264 5 Li pz 43 -0.798431 3 H s - - Vector 21 Occ=0.000000D+00 E=-6.748386D-02 - MO Center= 2.2D-01, -2.1D+00, 5.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.822887 6 Li s 98 -0.978284 6 Li s - 150 0.627679 8 H s 127 -0.597882 7 Li s - 13 0.592462 1 Li pz 11 0.576879 1 Li px - 43 -0.538762 3 H s 15 0.527417 1 Li px - 104 0.528015 6 Li py 76 -0.513802 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.638883D-02 - MO Center= -1.7D+00, 1.4D+00, -2.1D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.157508 5 Li s 131 -3.015518 7 Li s - 69 -1.312382 5 Li s 127 1.221782 7 Li s - 74 -0.504604 5 Li px 134 0.432491 7 Li pz - 105 0.399866 6 Li pz 103 -0.395905 6 Li px - 132 -0.387263 7 Li px 76 0.371545 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.281621D-02 - MO Center= -4.7D-01, -1.2D-01, -4.5D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 1.461827 6 Li px 105 -1.440928 6 Li pz - 73 -1.173616 5 Li s 76 -1.092802 5 Li pz - 134 1.085351 7 Li pz 132 1.004683 7 Li px - 74 -0.968874 5 Li px 17 0.899721 1 Li pz - 15 -0.855920 1 Li px 99 0.773290 6 Li px - - Vector 24 Occ=0.000000D+00 E=-6.086575D-02 - MO Center= -1.0D+00, 6.4D-01, -1.0D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.198069 1 Li s 131 -5.846550 7 Li s - 73 -5.613718 5 Li s 10 3.150237 1 Li s - 102 2.124164 6 Li s 132 -1.703960 7 Li px - 76 -1.603916 5 Li pz 74 1.486017 5 Li px - 134 1.485220 7 Li pz 127 -1.064950 7 Li s - - Vector 25 Occ=0.000000D+00 E=-5.806676D-02 - MO Center= -4.8D-01, -1.6D+00, -4.5D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.664989 1 Li s 131 -6.343668 7 Li s - 73 -6.254930 5 Li s 102 5.783543 6 Li s - 17 -1.742592 1 Li pz 15 -1.733351 1 Li px - 74 1.370043 5 Li px 134 1.347768 7 Li pz - 16 1.139484 1 Li py 132 -0.824799 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.464817D-02 - MO Center= 2.2D-01, -3.6D-01, 2.9D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.557034 6 Li s 14 -14.240876 1 Li s - 131 -4.883970 7 Li s 105 -4.340505 6 Li pz - 73 -4.214210 5 Li s 103 -4.066157 6 Li px - 15 -3.839035 1 Li px 17 -2.996768 1 Li pz - 10 -2.964034 1 Li s 98 2.652802 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.426255D-02 - MO Center= -9.3D-01, -3.1D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.042004 1 Li pz 15 -3.431664 1 Li px - 73 3.358328 5 Li s 131 -2.700509 7 Li s - 103 2.075905 6 Li px 102 -1.968123 6 Li s - 105 -1.395422 6 Li pz 14 1.284666 1 Li s - 74 -1.053145 5 Li px 134 0.985854 7 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.107354D-02 - MO Center= 6.2D-03, -1.5D+00, -1.3D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -5.394567 1 Li pz 73 -5.103584 5 Li s - 15 5.064412 1 Li px 131 4.776205 7 Li s - 75 1.616866 5 Li py 133 -1.621437 7 Li py - 103 -1.594522 6 Li px 105 1.378313 6 Li pz - 132 -1.090155 7 Li px 76 1.051054 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.723603D-02 - MO Center= -1.0D-01, -1.4D+00, -1.5D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.550262 6 Li s 131 -5.520745 7 Li s - 73 -5.423734 5 Li s 132 -2.004865 7 Li px - 76 -1.981931 5 Li pz 103 -1.724343 6 Li px - 98 1.668679 6 Li s 105 -1.651822 6 Li pz - 104 -1.256345 6 Li py 16 1.025244 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.439476D-02 - MO Center= -7.9D-01, -1.9D+00, -7.8D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.239288 1 Li s 102 -13.750389 6 Li s - 73 -9.117481 5 Li s 131 -8.688551 7 Li s - 16 5.665699 1 Li py 15 3.953066 1 Li px - 17 3.731324 1 Li pz 103 2.318200 6 Li px - 105 2.257605 6 Li pz 10 2.084290 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.754900D-02 - MO Center= 9.4D-02, -1.4D+00, -3.1D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -10.391094 6 Li s 14 10.134504 1 Li s - 16 2.484566 1 Li py 104 -2.494850 6 Li py - 132 2.151629 7 Li px 74 1.964280 5 Li px - 76 1.841927 5 Li pz 131 1.786884 7 Li s - 134 1.508406 7 Li pz 17 -1.311401 1 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.690291D-02 - MO Center= -4.4D-01, -1.7D+00, -1.4D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -41.847409 7 Li s 73 40.836768 5 Li s - 17 17.567679 1 Li pz 15 -17.313702 1 Li px - 134 6.897477 7 Li pz 74 -6.405567 5 Li px - 75 -4.932776 5 Li py 133 4.933539 7 Li py - 76 4.296112 5 Li pz 132 -4.181796 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.418005D-02 - MO Center= -3.5D-01, -1.8D+00, -6.7D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 66.025828 1 Li s 73 -29.526895 5 Li s - 131 -27.208195 7 Li s 102 -8.190801 6 Li s - 16 6.281596 1 Li py 74 5.937934 5 Li px - 134 5.579645 7 Li pz 76 -4.965357 5 Li pz - 132 -4.551852 7 Li px 15 3.952846 1 Li px - - Vector 34 Occ=0.000000D+00 E=-3.272848D-02 - MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.235931 7 Li s 105 -3.924502 6 Li pz - 103 3.892004 6 Li px 17 3.674403 1 Li pz - 15 -3.467024 1 Li px 134 3.167909 7 Li pz - 73 2.991158 5 Li s 74 -2.953561 5 Li px - 33 -1.568170 2 H s 53 1.474578 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.994395D-02 - MO Center= -5.7D-01, -9.0D-01, -1.3D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.036155 1 Li s 102 -38.864207 6 Li s - 131 -11.160860 7 Li s 17 9.971643 1 Li pz - 73 8.105646 5 Li s 105 7.611491 6 Li pz - 103 5.614769 6 Li px 15 4.271943 1 Li px - 10 2.337770 1 Li s 127 -2.086325 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.952347D-02 - MO Center= -2.0D+00, 6.9D-02, -1.2D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -33.952176 7 Li s 73 33.229428 5 Li s - 15 -11.544796 1 Li px 102 11.358849 6 Li s - 14 -10.663683 1 Li s 17 7.986125 1 Li pz - 132 -6.901115 7 Li px 76 6.549141 5 Li pz - 103 -5.749497 6 Li px 134 3.968081 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.644019D-02 - MO Center= 6.6D-01, -2.4D-01, 9.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.463755 6 Li s 14 -15.334964 1 Li s - 10 7.460963 1 Li s 73 -5.982314 5 Li s - 105 -4.869662 6 Li pz 103 -4.793684 6 Li px - 131 -4.507456 7 Li s 17 -3.434027 1 Li pz - 127 -3.115316 7 Li s 15 -3.081703 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.216580D-02 - MO Center= -5.6D-02, 3.4D-01, -3.6D-02, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.317119 6 Li s 73 -13.524469 5 Li s - 131 -13.118894 7 Li s 14 6.423104 1 Li s - 98 6.163160 6 Li s 10 -5.870019 1 Li s - 76 -3.341466 5 Li pz 132 -3.217634 7 Li px - 99 -2.784086 6 Li px 101 -2.795627 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-2.171565D-02 - MO Center= 1.4D-02, -1.3D+00, 1.6D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.849423 1 Li s 73 -15.927301 5 Li s - 131 -15.730597 7 Li s 102 8.863745 6 Li s - 16 4.338341 1 Li py 53 4.074813 4 H s - 33 4.004202 2 H s 98 -3.913097 6 Li s - 76 -3.185953 5 Li pz 132 -3.073807 7 Li px - - Vector 40 Occ=0.000000D+00 E=-1.727763D-02 - MO Center= -3.0D-01, 9.2D-01, -3.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.767738 5 Li s 131 -15.825506 7 Li s - 17 7.153114 1 Li pz 15 -7.104350 1 Li px - 69 -5.903390 5 Li s 127 5.839669 7 Li s - 11 4.154278 1 Li px 13 -4.108858 1 Li pz - 134 3.126858 7 Li pz 74 -3.027859 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.386524D-02 - MO Center= 1.2D+00, 1.7D+00, 1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.146022 1 Li s 102 -20.540559 6 Li s - 131 -6.185900 7 Li s 73 -6.143569 5 Li s - 98 -4.791324 6 Li s 10 4.537062 1 Li s - 16 3.908383 1 Li py 103 3.495846 6 Li px - 105 3.440715 6 Li pz 74 2.383821 5 Li px - - Vector 42 Occ=0.000000D+00 E= 3.409697D-03 - MO Center= -4.5D-01, -1.0D+00, 2.1D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -15.497968 5 Li s 14 14.210224 1 Li s - 15 7.367869 1 Li px 131 6.807781 7 Li s - 102 -6.081613 6 Li s 17 -4.164520 1 Li pz - 69 3.284699 5 Li s 75 2.662971 5 Li py - 74 2.348257 5 Li px 53 -2.310234 4 H s - - Vector 43 Occ=0.000000D+00 E= 3.801391D-03 - MO Center= -1.1D-01, -1.6D+00, -4.6D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 18.387596 7 Li s 73 -13.534403 5 Li s - 14 -10.298853 1 Li s 17 -9.598837 1 Li pz - 15 6.747798 1 Li px 102 6.000231 6 Li s - 33 3.266036 2 H s 127 -3.131507 7 Li s - 133 -2.996258 7 Li py 134 -2.713305 7 Li pz - - Vector 44 Occ=0.000000D+00 E= 6.317651D-03 - MO Center= 5.2D-01, -2.4D+00, 4.1D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.373985 6 Li s 131 -13.658753 7 Li s - 73 -11.238937 5 Li s 14 8.574980 1 Li s - 98 -6.545130 6 Li s 53 3.714280 4 H s - 10 3.496004 1 Li s 33 3.468794 2 H s - 69 -3.214327 5 Li s 105 -3.066275 6 Li pz - - Vector 45 Occ=0.000000D+00 E= 1.176185D-02 - MO Center= 4.6D-02, 9.2D-01, 3.2D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.452392 1 Li s 102 -15.849725 6 Li s - 98 4.540631 6 Li s 73 -3.603464 5 Li s - 10 -3.545950 1 Li s 131 -3.358641 7 Li s - 103 3.215699 6 Li px 105 3.045091 6 Li pz - 15 2.424382 1 Li px 17 2.380217 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.359548D-02 - MO Center= -1.0D+00, -2.2D+00, -1.1D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.965634 7 Li s 73 -4.301531 5 Li s - 105 -1.819355 6 Li pz 103 1.767687 6 Li px - 33 1.708505 2 H s 53 -1.716887 4 H s - 13 -1.642004 1 Li pz 11 1.571546 1 Li px - 132 1.052198 7 Li px 75 1.005555 5 Li py - - Vector 47 Occ=0.000000D+00 E= 1.702784D-02 - MO Center= -2.3D-01, -1.3D+00, -1.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.151073 5 Li s 131 -7.331841 7 Li s - 33 -6.542353 2 H s 53 6.167305 4 H s - 127 2.778607 7 Li s 69 -2.612944 5 Li s - 14 -2.095109 1 Li s 76 1.861659 5 Li pz - 15 -1.658567 1 Li px 132 -1.645509 7 Li px - - Vector 48 Occ=0.000000D+00 E= 1.913349D-02 - MO Center= -9.9D-01, -6.9D-01, -9.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.400124 1 Li s 73 -11.840875 5 Li s - 131 -11.773053 7 Li s 102 -6.303089 6 Li s - 10 -5.242873 1 Li s 15 4.208070 1 Li px - 16 4.077238 1 Li py 17 3.800146 1 Li pz - 132 -2.938071 7 Li px 76 -2.830305 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.688371D-02 - MO Center= -1.0D-01, -1.4D+00, -1.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.477525 6 Li s 14 -17.756872 1 Li s - 98 -9.464828 6 Li s 10 5.118640 1 Li s - 131 -4.941215 7 Li s 73 -4.509272 5 Li s - 103 -4.185506 6 Li px 105 -4.007849 6 Li pz - 15 -3.383315 1 Li px 17 -3.256261 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.858044D-02 - MO Center= -2.5D-01, -7.3D-01, -4.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.964821 6 Li pz 101 -1.946603 6 Li pz - 103 -1.870476 6 Li px 99 1.794508 6 Li px - 72 -1.465977 5 Li pz 74 1.449886 5 Li px - 134 -1.438973 7 Li pz 128 1.332611 7 Li px - 69 -1.306556 5 Li s 15 1.149486 1 Li px - - Vector 51 Occ=0.000000D+00 E= 3.183269D-02 - MO Center= -3.1D-01, -6.0D-01, -3.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.507816 1 Li s 73 -5.297329 5 Li s - 98 4.623611 6 Li s 131 -4.630509 7 Li s - 10 -2.191884 1 Li s 127 -1.996435 7 Li s - 100 1.879551 6 Li py 69 -1.842816 5 Li s - 128 -1.757511 7 Li px 72 -1.740769 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.899954D-02 - MO Center= -5.6D-01, -6.1D-01, -5.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.048393 7 Li s 73 30.643686 5 Li s - 17 11.300653 1 Li pz 15 -10.719691 1 Li px - 69 -4.562163 5 Li s 127 4.498269 7 Li s - 132 -4.453780 7 Li px 134 4.382520 7 Li pz - 76 4.331928 5 Li pz 74 -3.990370 5 Li px - - Vector 53 Occ=0.000000D+00 E= 4.169683D-02 - MO Center= -6.8D-01, -2.4D+00, -8.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.241061 1 Li s 73 -15.269336 5 Li s - 102 -13.423179 6 Li s 131 -12.836803 7 Li s - 10 -4.867339 1 Li s 15 3.457799 1 Li px - 53 3.263312 4 H s 16 3.120840 1 Li py - 74 3.000286 5 Li px 33 2.911670 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.869728D-02 - MO Center= -1.1D+00, -7.6D-01, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.219771 1 Li s 73 -8.352569 5 Li s - 10 -7.717542 1 Li s 131 -7.464548 7 Li s - 102 6.968212 6 Li s 98 -3.701270 6 Li s - 69 3.668185 5 Li s 127 3.466676 7 Li s - 12 -3.102205 1 Li py 16 2.766180 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.454959D-02 - MO Center= 5.1D-02, -1.6D+00, 1.1D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.268171 1 Li s 33 -7.758969 2 H s - 53 -7.651050 4 H s 131 -7.107775 7 Li s - 10 -6.340115 1 Li s 73 -6.097227 5 Li s - 98 5.641413 6 Li s 127 4.546435 7 Li s - 69 4.069167 5 Li s 6 1.815576 1 Li s - - Vector 56 Occ=0.000000D+00 E= 5.596751D-02 - MO Center= 2.8D-02, -6.5D-01, 2.9D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.735202 7 Li s 73 9.581343 5 Li s - 53 5.236620 4 H s 127 4.359672 7 Li s - 69 -4.317493 5 Li s 33 -4.246857 2 H s - 15 -2.580677 1 Li px 17 2.523407 1 Li pz - 76 2.182942 5 Li pz 132 -2.182096 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.626919D-02 - MO Center= -1.0D+00, -1.3D+00, -6.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.231145 7 Li s 73 -5.715070 5 Li s - 69 5.612527 5 Li s 13 4.756971 1 Li pz - 127 -3.689313 7 Li s 53 -3.455567 4 H s - 102 -3.404822 6 Li s 17 -3.125755 1 Li pz - 15 3.106883 1 Li px 14 2.652531 1 Li s - - Vector 58 Occ=0.000000D+00 E= 7.667226D-02 - MO Center= -5.2D-01, -1.3D+00, -8.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.575042 6 Li s 33 6.591755 2 H s - 53 6.067819 4 H s 10 -5.905547 1 Li s - 14 -4.807255 1 Li s 11 -4.145959 1 Li px - 127 -4.076356 7 Li s 73 -3.904693 5 Li s - 131 1.671219 7 Li s 7 1.524609 1 Li px - - Vector 59 Occ=0.000000D+00 E= 8.104157D-02 - MO Center= 5.0D-01, 3.2D+00, 5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.051207 6 Li s 131 -5.392430 7 Li s - 73 -5.344389 5 Li s 14 -4.890517 1 Li s - 150 -4.878606 8 H s 43 4.608036 3 H s - 149 2.631336 8 H s 103 -2.608276 6 Li px - 42 -2.573160 3 H s 105 -2.558627 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.253498D-02 - MO Center= 1.5D-01, -6.0D-01, 1.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.988648 1 Li s 98 -6.334334 6 Li s - 10 4.000876 1 Li s 102 -3.496466 6 Li s - 131 -3.489808 7 Li s 73 -3.269535 5 Li s - 33 2.522415 2 H s 53 2.445342 4 H s - 101 2.094600 6 Li pz 99 2.067939 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.079411D-01 - MO Center= -6.1D-01, -7.6D-01, -5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.941681 5 Li s 131 -1.919486 7 Li s - 33 1.578621 2 H s 53 -1.447495 4 H s - 52 0.996066 4 H s 32 -0.986667 2 H s - 11 0.973351 1 Li px 13 -0.969986 1 Li pz - 15 -0.775372 1 Li px 17 0.757268 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.192394D-01 - MO Center= -1.9D-01, -1.1D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.090836 1 Li s 53 3.347232 4 H s - 33 2.806218 2 H s 102 -2.348386 6 Li s - 69 -1.109315 5 Li s 127 -1.086035 7 Li s - 94 -1.008518 6 Li s 10 -0.939757 1 Li s - 43 -0.843294 3 H s 15 0.821543 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.302457D-01 - MO Center= -4.0D-02, -1.1D+00, -1.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.947594 2 H s 53 -4.374981 4 H s - 13 -1.461241 1 Li pz 11 1.370813 1 Li px - 85 -0.625520 5 Li dxz 95 0.625206 6 Li px - 124 -0.603414 7 Li px 123 -0.596162 7 Li s - 52 0.577892 4 H s 101 -0.576733 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.411530D-01 - MO Center= -4.1D-01, -1.0D+00, -6.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.207519 1 Li s 98 -2.145182 6 Li s - 33 1.961205 2 H s 53 1.559047 4 H s - 127 -1.449502 7 Li s 69 -1.047856 5 Li s - 102 -1.051632 6 Li s 6 -0.966088 1 Li s - 99 0.845447 6 Li px 101 0.828381 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.437782D-01 - MO Center= -7.8D-01, -8.5D-01, -4.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.046240 7 Li s 73 4.024114 5 Li s - 53 3.907546 4 H s 33 -3.332536 2 H s - 17 1.818382 1 Li pz 15 -1.772392 1 Li px - 69 -1.721592 5 Li s 127 1.424307 7 Li s - 65 -0.864457 5 Li s 11 0.842780 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.636972D-01 - MO Center= -5.4D-01, -8.0D-01, -4.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.856074 1 Li s 98 -3.417169 6 Li s - 33 2.643835 2 H s 53 2.486638 4 H s - 127 -1.424401 7 Li s 69 -1.376796 5 Li s - 102 1.083079 6 Li s 145 1.085476 7 Li dyz - 12 1.060994 1 Li py 84 1.062171 5 Li dxy - - Vector 67 Occ=0.000000D+00 E= 1.767215D-01 - MO Center= 1.9D-01, -9.8D-01, 1.9D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 0.947582 5 Li dyz 53 0.940713 4 H s - 116 0.909027 6 Li dyz 142 -0.912485 7 Li dxy - 113 -0.883681 6 Li dxy 33 -0.807357 2 H s - 84 0.664552 5 Li dxy 32 -0.600320 2 H s - 145 -0.592469 7 Li dyz 52 0.563231 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.923524D-01 - MO Center= -3.1D-01, -7.5D-01, -2.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.030772 6 Li s 14 -3.997617 1 Li s - 10 2.791589 1 Li s 98 -1.833755 6 Li s - 33 0.965174 2 H s 53 0.955476 4 H s - 103 -0.882237 6 Li px 105 -0.870317 6 Li pz - 6 -0.856337 1 Li s 142 -0.854289 7 Li dxy - - Vector 69 Occ=0.000000D+00 E= 2.107199D-01 - MO Center= 7.2D-02, -1.3D+00, 9.4D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.116887 1 Li s 53 3.796978 4 H s - 33 3.490665 2 H s 127 -3.406183 7 Li s - 69 -3.334920 5 Li s 10 2.718137 1 Li s - 131 -1.833476 7 Li s 73 -1.648357 5 Li s - 94 -1.424022 6 Li s 114 1.353715 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.216922D-01 - MO Center= 4.4D-01, -1.2D+00, 3.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.997456 6 Li s 14 5.884997 1 Li s - 33 3.710318 2 H s 73 -3.724498 5 Li s - 131 -2.742675 7 Li s 53 2.344560 4 H s - 99 1.537623 6 Li px 101 1.302399 6 Li pz - 114 1.097013 6 Li dxz 115 1.077616 6 Li dyy - - Vector 71 Occ=0.000000D+00 E= 2.228577D-01 - MO Center= -4.4D-01, -1.3D+00, -4.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.108554 4 H s 33 3.080180 2 H s - 131 2.980845 7 Li s 73 -2.250061 5 Li s - 17 -1.683214 1 Li pz 15 1.511383 1 Li px - 9 -1.106122 1 Li pz 69 -1.101081 5 Li s - 145 1.044078 7 Li dyz 84 -1.030370 5 Li dxy - - Vector 72 Occ=0.000000D+00 E= 2.387693D-01 - MO Center= -3.4D-01, -1.2D+00, -3.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.421148 4 H s 33 6.139488 2 H s - 98 -5.788893 6 Li s 14 3.679169 1 Li s - 6 -2.248056 1 Li s 131 -1.422030 7 Li s - 101 1.398723 6 Li pz 99 1.345185 6 Li px - 7 -1.289473 1 Li px 9 -1.190301 1 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.460155D-01 - MO Center= -5.6D-02, -1.3D+00, -7.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.214684 4 H s 33 -2.709443 2 H s - 69 -2.211336 5 Li s 127 2.160207 7 Li s - 52 2.107680 4 H s 131 -2.053092 7 Li s - 32 -1.851926 2 H s 73 1.505247 5 Li s - 97 1.075810 6 Li pz 68 -1.003546 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.550207D-01 - MO Center= -7.2D-01, -1.2D+00, -7.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.184525 1 Li dzz 24 1.167088 1 Li dxx - 52 -1.056168 4 H s 127 0.979930 7 Li s - 69 -0.972913 5 Li s 32 0.895584 2 H s - 53 0.817339 4 H s 72 -0.672954 5 Li pz - 33 -0.657863 2 H s 128 0.659165 7 Li px - - Vector 75 Occ=0.000000D+00 E= 2.679872D-01 - MO Center= -2.9D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.858462 1 Li s 102 -4.956455 6 Li s - 10 1.491596 1 Li s 73 -1.456739 5 Li s - 131 -1.447348 7 Li s 33 -1.320437 2 H s - 25 1.311050 1 Li dxy 28 1.298450 1 Li dyz - 113 1.262869 6 Li dxy 53 -1.251647 4 H s - - Vector 76 Occ=0.000000D+00 E= 2.855475D-01 - MO Center= 2.6D-01, -9.5D-01, 3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.916210 6 Li s 102 -4.638117 6 Li s - 32 -4.096655 2 H s 33 -3.976270 2 H s - 52 -3.835801 4 H s 53 -3.830889 4 H s - 73 3.835091 5 Li s 95 -3.339905 6 Li px - 97 -3.334614 6 Li pz 14 -3.315700 1 Li s - - Vector 77 Occ=0.000000D+00 E= 3.020152D-01 - MO Center= -8.1D-02, -1.2D+00, -5.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.922775 1 Li s 102 -10.436838 6 Li s - 10 -6.276367 1 Li s 6 -3.901520 1 Li s - 7 -3.703143 1 Li px 9 -3.628944 1 Li pz - 94 3.637894 6 Li s 98 3.438482 6 Li s - 97 -3.349075 6 Li pz 73 -3.138703 5 Li s - - Vector 78 Occ=0.000000D+00 E= 3.123789D-01 - MO Center= -2.2D-01, -1.1D+00, -1.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.116657 7 Li s 73 -6.105716 5 Li s - 53 -5.934143 4 H s 52 -5.544777 4 H s - 33 5.437680 2 H s 32 5.278560 2 H s - 95 3.150973 6 Li px 123 -3.046014 7 Li s - 124 -3.000858 7 Li px 68 2.944070 5 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.407158D-01 - MO Center= -3.6D-01, -7.7D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.335157 6 Li s 131 -4.043463 7 Li s - 10 -3.697977 1 Li s 73 -3.175106 5 Li s - 123 2.895778 7 Li s 26 2.783063 1 Li dxz - 65 2.751944 5 Li s 127 2.434482 7 Li s - 69 1.986902 5 Li s 94 -1.674114 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.427491D-01 - MO Center= -6.2D-01, -1.1D+00, -9.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.766276 5 Li s 131 -2.297939 7 Li s - 69 -2.015126 5 Li s 9 -1.744754 1 Li pz - 28 -1.667312 1 Li dyz 25 1.658368 1 Li dxy - 17 1.452926 1 Li pz 32 1.421487 2 H s - 85 1.408728 5 Li dxz 7 1.352257 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.526140D-01 - MO Center= 3.5D-02, 1.7D+00, 4.7D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.361600 1 Li s 102 -5.182125 6 Li s - 131 -2.841235 7 Li s 73 -2.808408 5 Li s - 6 -2.789659 1 Li s 98 2.407353 6 Li s - 53 -2.041917 4 H s 33 -2.009340 2 H s - 10 -1.951974 1 Li s 94 1.450084 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.651105D-01 - MO Center= -6.5D-01, 1.5D-01, -3.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 2.142447 7 Li s 65 1.894129 5 Li s - 6 1.247656 1 Li s 33 1.216401 2 H s - 10 1.114031 1 Li s 102 1.112027 6 Li s - 98 -1.084108 6 Li s 144 -1.056475 7 Li dyy - 131 -1.011001 7 Li s 14 -0.939152 1 Li s - - Vector 83 Occ=0.000000D+00 E= 3.755442D-01 - MO Center= -2.1D-01, -3.6D-01, -4.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.361677 7 Li s 73 10.066000 5 Li s - 17 3.331329 1 Li pz 15 -3.108813 1 Li px - 65 -2.938559 5 Li s 123 2.634415 7 Li s - 53 -2.402639 4 H s 33 2.260205 2 H s - 132 -1.649126 7 Li px 76 1.598416 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.848285D-01 - MO Center= 3.0D-01, -8.8D-01, -4.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.398410 1 Li s 73 -3.673831 5 Li s - 131 -3.575524 7 Li s 102 -3.059965 6 Li s - 94 -1.647691 6 Li s 98 -1.522828 6 Li s - 52 1.458478 4 H s 16 1.086368 1 Li py - 32 1.090897 2 H s 66 -1.028124 5 Li px - - Vector 85 Occ=0.000000D+00 E= 3.862058D-01 - MO Center= -3.6D-01, -9.2D-01, 2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.886753 1 Li s 73 -2.269327 5 Li s - 33 -1.482651 2 H s 53 1.276893 4 H s - 126 -0.841804 7 Li pz 102 -0.747712 6 Li s - 88 -0.715813 5 Li dzz 65 0.698660 5 Li s - 9 -0.645648 1 Li pz 112 0.648611 6 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.939652D-01 - MO Center= -4.4D-01, -1.1D+00, -2.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.943355 1 Li s 131 -2.845281 7 Li s - 33 -2.486600 2 H s 102 2.395994 6 Li s - 53 -2.356354 4 H s 94 -2.219615 6 Li s - 73 -2.201216 5 Li s 117 2.042192 6 Li dzz - 112 1.917928 6 Li dxx 7 -1.846863 1 Li px - - Vector 87 Occ=0.000000D+00 E= 3.949825D-01 - MO Center= -1.4D-01, -6.1D-01, -2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.715328 5 Li s 9 1.505323 1 Li pz - 53 1.393960 4 H s 102 -1.241777 6 Li s - 14 -1.190197 1 Li s 95 1.193713 6 Li px - 66 -1.109978 5 Li px 94 1.079267 6 Li s - 112 -1.004524 6 Li dxx 117 -0.873085 6 Li dzz - - Vector 88 Occ=0.000000D+00 E= 3.993361D-01 - MO Center= 1.5D-01, -2.0D-01, -1.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.633383 1 Li s 53 1.884106 4 H s - 98 -1.873045 6 Li s 33 1.832924 2 H s - 94 -1.558718 6 Li s 73 -1.274200 5 Li s - 131 -1.199351 7 Li s 102 -0.935460 6 Li s - 96 0.923379 6 Li py 66 -0.745772 5 Li px - - Vector 89 Occ=0.000000D+00 E= 4.055454D-01 - MO Center= -3.6D-02, -1.1D+00, 7.7D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.928693 1 Li s 102 -3.737292 6 Li s - 6 -2.021471 1 Li s 10 -1.778720 1 Li s - 73 -1.597564 5 Li s 131 -1.481908 7 Li s - 95 -1.382129 6 Li px 9 -1.366467 1 Li pz - 33 -1.321669 2 H s 7 -1.309925 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.209563D-01 - MO Center= -6.0D-01, -9.6D-01, -9.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.171957 2 H s 53 -2.138079 4 H s - 9 2.080798 1 Li pz 7 -1.676882 1 Li px - 83 1.625395 5 Li dxx 95 1.630723 6 Li px - 66 -1.603235 5 Li px 126 1.589574 7 Li pz - 146 -1.573716 7 Li dzz 32 1.415981 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.272903D-01 - MO Center= -2.3D-02, -1.4D+00, 1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.776375 1 Li dxz 14 -2.872380 1 Li s - 97 2.760767 6 Li pz 7 2.669537 1 Li px - 6 2.620620 1 Li s 95 2.505449 6 Li px - 114 -2.380929 6 Li dxz 9 2.202833 1 Li pz - 117 -2.093402 6 Li dzz 112 -1.980357 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.450293D-01 - MO Center= -8.3D-01, -1.8D+00, -8.4D-01, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.006156 1 Li s 73 -2.308852 5 Li s - 131 -2.226186 7 Li s 8 -1.741079 1 Li py - 52 -1.618944 4 H s 7 1.447250 1 Li px - 26 1.441367 1 Li dxz 32 -1.407444 2 H s - 102 -1.299195 6 Li s 4 1.168640 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.614589D-01 - MO Center= -4.4D-01, -1.3D+00, -3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.802517 4 H s 32 4.484573 2 H s - 53 2.930335 4 H s 33 2.667542 2 H s - 98 -2.554475 6 Li s 124 -2.448960 7 Li px - 102 2.351155 6 Li s 141 -2.182891 7 Li dxx - 68 -2.057951 5 Li pz 26 -1.903779 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.643892D-01 - MO Center= -1.2D-01, -7.6D-02, -2.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.247536 2 H s 9 -3.822323 1 Li pz - 52 -3.699898 4 H s 7 3.289136 1 Li px - 69 2.052785 5 Li s 127 -2.023749 7 Li s - 95 1.987415 6 Li px 13 1.906623 1 Li pz - 97 -1.823851 6 Li pz 65 1.783400 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.672259D-01 - MO Center= 2.6D-01, 2.1D+00, 2.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.255482 2 H s 9 -2.785158 1 Li pz - 52 -2.474580 4 H s 7 2.446320 1 Li px - 95 1.326701 6 Li px 97 -1.312743 6 Li pz - 66 1.041809 5 Li px 28 -1.020468 1 Li dyz - 25 0.966230 1 Li dxy 85 0.901213 5 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.771253D-01 - MO Center= -4.0D-01, -3.9D-01, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.809484 1 Li dxx 29 3.801105 1 Li dzz - 6 -2.616010 1 Li s 10 -2.392226 1 Li s - 27 2.177560 1 Li dyy 7 2.143005 1 Li px - 95 2.075541 6 Li px 9 2.029536 1 Li pz - 97 1.955464 6 Li pz 98 1.929352 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.979230D-01 - MO Center= 1.7D-02, -1.2D+00, -1.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.419460 4 H s 32 -2.898466 2 H s - 68 -2.244331 5 Li pz 88 -2.131636 5 Li dzz - 124 2.029946 7 Li px 141 1.960022 7 Li dxx - 65 1.732249 5 Li s 73 1.723284 5 Li s - 131 -1.685289 7 Li s 123 -1.661842 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.130168D-01 - MO Center= 2.6D-01, 1.9D+00, 2.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.840732 6 Li s 102 -3.504406 6 Li s - 53 -2.721151 4 H s 33 -2.703315 2 H s - 29 -2.344937 1 Li dzz 24 -2.326231 1 Li dxx - 32 1.618753 2 H s 52 1.618867 4 H s - 73 1.437544 5 Li s 7 -1.416819 1 Li px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782322D+00 - MO Center= 1.5D+00, -5.3D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586866 5 Li s 61 0.437580 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782199D+00 - MO Center= -2.9D+00, -5.6D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586852 7 Li s 119 0.437616 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771925D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587229 6 Li s 90 0.435364 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750336D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587300 1 Li s 2 0.433591 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.501731D-01 - MO Center= 6.0D-01, 3.8D+00, 6.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246815 3 H s 148 0.246452 8 H s - 42 0.190095 3 H s 149 0.188176 8 H s - 40 0.182123 3 H s 147 0.182004 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.890224D-01 - MO Center= -2.5D-03, -1.3D+00, 9.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.301953 2 H s 52 0.288778 4 H s - 94 0.187425 6 Li s 6 0.179228 1 Li s - 31 0.173022 2 H s 51 0.164745 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.613294D-01 - MO Center= 8.8D-02, -1.3D+00, 1.2D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.337261 4 H s 32 0.323030 2 H s - 51 -0.191997 4 H s 31 0.185388 2 H s - 65 -0.152402 5 Li s 123 0.150020 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.590991D-01 - MO Center= -1.6D+00, -2.0D-01, -3.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.483767 7 Li s 123 0.467503 7 Li s - 69 0.378957 5 Li s 65 0.368988 5 Li s - 102 -0.241156 6 Li s 124 -0.199452 7 Li px - 33 -0.188888 2 H s 98 -0.184103 6 Li s - 14 0.163364 1 Li s 68 -0.154322 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.556000D-01 - MO Center= -2.9D-01, -1.4D-01, -1.5D+00, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.556817 5 Li s 131 -0.543955 7 Li s - 65 0.466086 5 Li s 69 0.460648 5 Li s - 123 -0.368734 7 Li s 127 -0.368945 7 Li s - 53 -0.238695 4 H s 68 -0.220940 5 Li pz - 33 0.201417 2 H s 17 0.192187 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.457113D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.682109 6 Li s 102 0.407688 6 Li s - 94 0.315439 6 Li s 6 -0.184978 1 Li s - 14 -0.173631 1 Li s 10 -0.163834 1 Li s - 101 0.151095 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.285218D-01 - MO Center= -7.3D-01, -2.4D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.079355 1 Li s 10 0.692676 1 Li s - 102 -0.378176 6 Li s 33 -0.307285 2 H s - 131 -0.305355 7 Li s 53 -0.302937 4 H s - 73 -0.303555 5 Li s 98 0.229200 6 Li s - 6 0.193226 1 Li s 100 -0.151512 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.171433D-01 - MO Center= -6.3D-01, -7.0D-01, -4.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.272891 1 Li s 130 -0.232397 7 Li pz - 100 0.221097 6 Li py 70 -0.216187 5 Li px - 129 0.166496 7 Li py 99 0.165061 6 Li px - 101 0.160494 6 Li pz 6 0.153835 1 Li s - 71 0.152244 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081503D-01 - MO Center= -9.3D-02, -6.0D-01, -7.4D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.353866 5 Li s 131 -1.342945 7 Li s - 33 0.627552 2 H s 53 -0.611107 4 H s - 15 -0.524576 1 Li px 17 0.523604 1 Li pz - 101 -0.359723 6 Li pz 99 0.352036 6 Li px - 128 -0.277081 7 Li px 72 0.254729 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.011705D-01 - MO Center= -2.9D-01, -1.3D+00, -2.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.439980 7 Li py 71 0.424014 5 Li py - 101 0.286184 6 Li pz 99 -0.273729 6 Li px - 53 0.242809 4 H s 33 -0.236308 2 H s - 70 -0.214834 5 Li px 130 0.215492 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.536480D-02 - MO Center= 6.6D-01, -5.3D-01, 5.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.295004 6 Li s 14 -1.692215 1 Li s - 43 -0.845482 3 H s 100 0.780345 6 Li py - 150 0.734122 8 H s 103 -0.364317 6 Li px - 105 -0.365694 6 Li pz 98 -0.347776 6 Li s - 104 0.311250 6 Li py 15 -0.304889 1 Li px - - Vector 16 Occ=0.000000D+00 E=-8.840337D-02 - MO Center= -1.2D-01, -5.6D-01, -2.0D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.741910 6 Li s 14 -1.307045 1 Li s - 53 -0.742184 4 H s 33 -0.703172 2 H s - 12 -0.490194 1 Li py 72 0.478877 5 Li pz - 128 0.479896 7 Li px 69 0.436239 5 Li s - 127 0.420089 7 Li s 103 -0.408370 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.513410D-02 - MO Center= 4.4D-01, -1.1D+00, 4.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.188969 4 H s 33 1.169007 2 H s - 73 1.103288 5 Li s 131 -1.054678 7 Li s - 99 0.849759 6 Li px 101 -0.834708 6 Li pz - 130 0.464798 7 Li pz 70 -0.434076 5 Li px - 134 0.362506 7 Li pz 76 0.357219 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.440253D-02 - MO Center= 2.9D-01, -6.3D-01, 3.2D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.745676 6 Li s 131 -2.303506 7 Li s - 73 -2.072482 5 Li s 150 1.130788 8 H s - 43 -1.017066 3 H s 127 -0.865394 7 Li s - 69 -0.811924 5 Li s 10 0.755639 1 Li s - 104 0.685896 6 Li py 132 -0.628960 7 Li px - - Vector 19 Occ=0.000000D+00 E=-6.942339D-02 - MO Center= 1.4D+00, 9.3D-01, 1.4D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.510573 1 Li s 102 -6.437275 6 Li s - 131 -1.706450 7 Li s 73 -1.478740 5 Li s - 105 0.920486 6 Li pz 103 0.911590 6 Li px - 150 -0.875211 8 H s 10 0.835704 1 Li s - 98 0.773236 6 Li s 17 0.726546 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.501473D-02 - MO Center= -6.7D-01, 8.9D-01, -5.8D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.011450 6 Li s 131 -4.308360 7 Li s - 73 -4.128675 5 Li s 43 -1.506112 3 H s - 98 1.320192 6 Li s 150 1.126284 8 H s - 15 -1.012790 1 Li px 17 -0.995817 1 Li pz - 103 -0.991370 6 Li px 105 -0.921176 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.417044D-02 - MO Center= -2.2D-01, -2.8D+00, -1.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.220795 1 Li s 131 -2.776035 7 Li s - 73 -2.697295 5 Li s 53 -1.513524 4 H s - 33 -1.479601 2 H s 98 1.271924 6 Li s - 102 1.016133 6 Li s 10 -0.921404 1 Li s - 15 0.836637 1 Li px 17 0.835405 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-5.967947D-02 - MO Center= 4.6D-01, 1.4D-01, 4.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.096024 5 Li s 131 -2.977453 7 Li s - 103 -1.500945 6 Li px 105 1.444583 6 Li pz - 76 1.260697 5 Li pz 132 -1.239380 7 Li px - 99 -1.082163 6 Li px 101 1.083409 6 Li pz - 17 -0.879685 1 Li pz 15 0.832964 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.346035D-02 - MO Center= -9.8D-01, -6.2D-01, -8.1D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.758477 1 Li s 131 -1.472971 7 Li s - 73 -1.278663 5 Li s 10 1.246316 1 Li s - 102 -1.226401 6 Li s 134 0.892044 7 Li pz - 74 0.880435 5 Li px 98 0.772147 6 Li s - 127 -0.586745 7 Li s 16 0.556464 1 Li py - - Vector 24 Occ=0.000000D+00 E=-5.180858D-02 - MO Center= 2.3D+00, -7.7D-01, 2.4D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -16.019766 6 Li s 14 15.017400 1 Li s - 103 3.313626 6 Li px 105 3.315808 6 Li pz - 98 -3.227717 6 Li s 10 3.209773 1 Li s - 15 2.333490 1 Li px 17 2.252479 1 Li pz - 43 1.625582 3 H s 150 -1.626518 8 H s - - Vector 25 Occ=0.000000D+00 E=-5.014760D-02 - MO Center= -1.5D+00, 4.1D-01, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.229324 7 Li s 132 1.158568 7 Li px - 76 -1.058203 5 Li pz 73 -0.802877 5 Li s - 105 -0.790094 6 Li pz 128 0.789520 7 Li px - 72 -0.760607 5 Li pz 127 0.726069 7 Li s - 103 0.714173 6 Li px 15 -0.694863 1 Li px - - Vector 26 Occ=0.000000D+00 E=-4.729499D-02 - MO Center= -2.2D+00, -2.0D+00, -1.9D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.196612 1 Li s 102 -6.939199 6 Li s - 73 -2.935841 5 Li s 10 2.881454 1 Li s - 131 -2.417293 7 Li s 15 1.919242 1 Li px - 16 1.670331 1 Li py 17 1.521642 1 Li pz - 74 1.069622 5 Li px 134 1.055567 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.581292D-02 - MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.479072 7 Li s 17 2.381342 1 Li pz - 73 2.370100 5 Li s 15 -2.080107 1 Li px - 103 1.043406 6 Li px 105 -0.874505 6 Li pz - 14 0.709821 1 Li s 102 -0.621810 6 Li s - 134 0.407088 7 Li pz 133 -0.357268 7 Li py - - Vector 28 Occ=0.000000D+00 E=-4.279083D-02 - MO Center= 7.5D-01, -1.5D+00, 5.1D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.245809 1 Li pz 15 -1.997822 1 Li px - 103 1.665924 6 Li px 105 -1.556681 6 Li pz - 133 1.047180 7 Li py 75 -1.039847 5 Li py - 76 -1.016377 5 Li pz 132 0.941817 7 Li px - 14 0.805205 1 Li s 73 -0.509400 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.905315D-02 - MO Center= 1.1D-01, -1.1D+00, 6.2D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.327655 1 Li s 73 -7.524256 5 Li s - 131 -6.755427 7 Li s 102 -5.664600 6 Li s - 16 4.009728 1 Li py 15 1.781889 1 Li px - 104 1.762073 6 Li py 17 1.391227 1 Li pz - 133 -1.375135 7 Li py 75 -1.285092 5 Li py - - Vector 30 Occ=0.000000D+00 E=-3.810040D-02 - MO Center= -1.5D+00, -1.8D+00, -1.6D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.342081 1 Li s 73 -9.428033 5 Li s - 131 -8.687167 7 Li s 102 8.190677 6 Li s - 16 3.667701 1 Li py 76 -2.353544 5 Li pz - 132 -2.282480 7 Li px 103 -1.295784 6 Li px - 105 -1.206732 6 Li pz 98 1.010721 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.171855D-02 - MO Center= 1.9D-01, -1.2D+00, -1.3D-02, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.683910 1 Li s 131 -17.128662 7 Li s - 73 -15.938501 5 Li s 132 -4.681299 7 Li px - 17 4.630755 1 Li pz 76 -4.623054 5 Li pz - 15 4.194970 1 Li px 102 -4.149370 6 Li s - 104 2.927097 6 Li py 10 2.475598 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.084110D-02 - MO Center= -3.0D-01, -2.5D+00, -3.2D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -42.841817 7 Li s 73 42.369934 5 Li s - 17 17.304971 1 Li pz 15 -17.088792 1 Li px - 134 6.050854 7 Li pz 74 -5.780377 5 Li px - 75 -5.224410 5 Li py 133 5.172002 7 Li py - 76 5.077610 5 Li pz 132 -4.990864 7 Li px - - Vector 33 Occ=0.000000D+00 E=-2.756919D-02 - MO Center= -1.2D+00, -1.2D+00, -8.2D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 55.767089 1 Li s 131 -20.096592 7 Li s - 73 -19.558487 5 Li s 102 -15.329294 6 Li s - 134 5.192636 7 Li pz 16 4.994834 1 Li py - 74 4.617434 5 Li px 17 2.832888 1 Li pz - 103 2.838370 6 Li px 15 2.369815 1 Li px - - Vector 34 Occ=0.000000D+00 E=-2.683890D-02 - MO Center= 3.9D-01, -5.3D-01, -2.4D-01, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.162731 5 Li s 15 -5.105014 1 Li px - 17 4.884416 1 Li pz 105 -4.365197 6 Li pz - 131 -4.225637 7 Li s 74 -4.137657 5 Li px - 103 3.999879 6 Li px 14 -3.975630 1 Li s - 134 3.381205 7 Li pz 101 1.089302 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-2.534210D-02 - MO Center= 1.1D-01, -2.9D-01, -1.3D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 33.632642 6 Li s 14 -22.175549 1 Li s - 73 -6.795517 5 Li s 105 -6.086935 6 Li pz - 103 -5.772587 6 Li px 17 -5.624994 1 Li pz - 15 -5.191618 1 Li px 10 -4.556104 1 Li s - 131 -4.507939 7 Li s 127 2.472086 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.379086D-02 - MO Center= 6.1D-01, -1.0D+00, 3.2D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 36.213466 6 Li s 14 -17.481588 1 Li s - 131 -13.407256 7 Li s 103 -7.235071 6 Li px - 105 -5.737316 6 Li pz 10 5.594303 1 Li s - 73 -5.327239 5 Li s 15 -5.187223 1 Li px - 17 -3.926333 1 Li pz 132 -2.932180 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.338802D-02 - MO Center= -1.9D+00, -1.3D-02, -1.1D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.018340 5 Li s 131 -15.953548 7 Li s - 102 -6.239475 6 Li s 76 5.402156 5 Li pz - 132 -4.792614 7 Li px 105 4.043544 6 Li pz - 17 3.840972 1 Li pz 33 -2.673396 2 H s - 53 2.672388 4 H s 74 -2.302537 5 Li px - - Vector 38 Occ=0.000000D+00 E=-2.098807D-02 - MO Center= -2.2D-02, -6.4D-01, -3.0D-02, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.373865 1 Li s 102 -17.558250 6 Li s - 98 -8.069630 6 Li s 131 -5.852204 7 Li s - 73 -4.936073 5 Li s 10 4.259196 1 Li s - 17 3.743843 1 Li pz 15 3.550507 1 Li px - 53 3.313670 4 H s 16 3.209088 1 Li py - - Vector 39 Occ=0.000000D+00 E=-1.593075D-02 - MO Center= -3.6D-01, 5.6D-01, -3.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.357124 5 Li s 131 -21.557223 7 Li s - 15 -10.342263 1 Li px 17 10.384117 1 Li pz - 69 -5.489864 5 Li s 127 5.502047 7 Li s - 74 -4.163347 5 Li px 134 4.133678 7 Li pz - 11 4.104032 1 Li px 13 -3.908217 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.510969D-02 - MO Center= -2.1D+00, -5.4D-01, -2.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.191012 1 Li s 131 -17.492487 7 Li s - 73 -16.323005 5 Li s 102 12.153911 6 Li s - 10 -6.503508 1 Li s 16 3.877587 1 Li py - 76 -3.668380 5 Li pz 132 -3.645851 7 Li px - 33 2.799886 2 H s 134 2.790451 7 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.180996D-02 - MO Center= 5.8D-01, 1.3D+00, 5.7D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.454459 1 Li s 73 -11.819994 5 Li s - 131 -11.360531 7 Li s 102 -8.399336 6 Li s - 98 -5.970534 6 Li s 10 5.359218 1 Li s - 16 5.084873 1 Li py 74 3.439777 5 Li px - 134 3.386653 7 Li pz 99 2.081573 6 Li px - - Vector 42 Occ=0.000000D+00 E=-1.593623D-04 - MO Center= -2.5D-01, -2.1D+00, 6.3D-03, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.875471 6 Li s 73 -7.482450 5 Li s - 131 -6.457602 7 Li s 14 4.515578 1 Li s - 98 -2.267480 6 Li s 33 2.100719 2 H s - 127 -1.934272 7 Li s 69 -1.919598 5 Li s - 53 1.727477 4 H s 76 -1.693779 5 Li pz - - Vector 43 Occ=0.000000D+00 E= 1.554339D-03 - MO Center= 3.9D-01, 4.2D-01, 5.7D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.520511 1 Li s 102 -18.395667 6 Li s - 127 4.303532 7 Li s 69 4.021392 5 Li s - 105 3.574582 6 Li pz 103 3.533534 6 Li px - 98 3.098385 6 Li s 131 -2.805840 7 Li s - 33 -2.549243 2 H s 17 2.417229 1 Li pz - - Vector 44 Occ=0.000000D+00 E= 4.543446D-03 - MO Center= -2.3D-01, -2.5D+00, -2.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.259634 7 Li s 73 23.985490 5 Li s - 15 -11.394152 1 Li px 17 11.217251 1 Li pz - 53 4.275638 4 H s 33 -4.213214 2 H s - 134 3.235487 7 Li pz 74 -3.197404 5 Li px - 75 -3.072386 5 Li py 133 2.841486 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.105693D-03 - MO Center= -6.0D-01, -2.7D-01, -9.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.785723 1 Li s 102 -10.015410 6 Li s - 131 -5.436554 7 Li s 17 3.496165 1 Li pz - 10 -2.457115 1 Li s 73 -2.026785 5 Li s - 15 1.927689 1 Li px 72 1.671295 5 Li pz - 105 1.581482 6 Li pz 132 -1.579938 7 Li px - - Vector 46 Occ=0.000000D+00 E= 7.322016D-03 - MO Center= -1.0D+00, -2.1D+00, -1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.839379 7 Li s 73 8.513730 5 Li s - 53 3.312140 4 H s 33 -3.174204 2 H s - 15 -2.076170 1 Li px 103 -1.948617 6 Li px - 102 1.871605 6 Li s 17 1.587344 1 Li pz - 75 -1.518609 5 Li py 14 -1.476711 1 Li s - - Vector 47 Occ=0.000000D+00 E= 1.559467D-02 - MO Center= -5.9D-01, -3.7D-01, -6.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.321410 5 Li s 131 -12.715232 7 Li s - 33 -3.753406 2 H s 53 3.543779 4 H s - 15 -3.438968 1 Li px 17 3.172019 1 Li pz - 76 2.423033 5 Li pz 132 -2.297768 7 Li px - 74 -2.128993 5 Li px 134 2.066927 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.747897D-02 - MO Center= 6.1D-01, -1.6D+00, 5.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.934312 6 Li s 73 -17.054642 5 Li s - 131 -16.695203 7 Li s 14 11.553481 1 Li s - 98 -8.120334 6 Li s 76 -4.113094 5 Li pz - 132 -4.072024 7 Li px 103 -3.420140 6 Li px - 105 -3.287736 6 Li pz 16 3.122497 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.355324D-02 - MO Center= -1.0D+00, -1.3D+00, -9.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.467065 1 Li s 102 -25.438275 6 Li s - 15 5.319569 1 Li px 17 4.588331 1 Li pz - 103 4.314423 6 Li px 105 4.298630 6 Li pz - 10 -4.239559 1 Li s 98 4.077329 6 Li s - 16 2.478198 1 Li py 11 -1.446209 1 Li px - - Vector 50 Occ=0.000000D+00 E= 2.802195D-02 - MO Center= -8.2D-01, -7.4D-01, -1.0D+00, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.860939 7 Li s 73 25.625697 5 Li s - 17 10.587180 1 Li pz 15 -9.991393 1 Li px - 33 4.648522 2 H s 134 4.377015 7 Li pz - 53 -4.329827 4 H s 74 -4.272713 5 Li px - 75 -2.863768 5 Li py 76 2.807257 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.946456D-02 - MO Center= 1.6D-01, -9.6D-01, 8.2D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -23.011508 7 Li s 73 21.781609 5 Li s - 17 6.593331 1 Li pz 15 -6.115629 1 Li px - 132 -4.233187 7 Li px 69 -4.183794 5 Li s - 76 4.104716 5 Li pz 127 3.898375 7 Li s - 105 3.631707 6 Li pz 103 -3.369643 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.109669D-02 - MO Center= -3.3D-01, -4.2D-01, -3.4D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.233851 1 Li s 131 -9.579118 7 Li s - 73 -9.049722 5 Li s 102 -8.838127 6 Li s - 98 5.800978 6 Li s 127 -3.040880 7 Li s - 16 2.956940 1 Li py 69 -2.960989 5 Li s - 10 -2.699224 1 Li s 17 2.213202 1 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.332177D-02 - MO Center= -1.0D-01, -2.1D+00, -2.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.698495 1 Li s 102 -17.535715 6 Li s - 73 -13.284662 5 Li s 131 -11.357499 7 Li s - 53 4.838547 4 H s 33 4.352165 2 H s - 15 3.898298 1 Li px 98 -3.627875 6 Li s - 17 3.127651 1 Li pz 103 2.929023 6 Li px - - Vector 54 Occ=0.000000D+00 E= 4.855408D-02 - MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.925371 1 Li s 73 -12.531147 5 Li s - 131 -12.446574 7 Li s 10 -11.222068 1 Li s - 53 -5.293549 4 H s 33 -5.128748 2 H s - 127 5.017079 7 Li s 69 4.985240 5 Li s - 98 4.176730 6 Li s 102 -4.127947 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.777750D-02 - MO Center= -8.2D-01, -1.1D+00, -8.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.282709 1 Li s 73 -7.147183 5 Li s - 98 -6.292391 6 Li s 131 -6.178311 7 Li s - 33 4.167159 2 H s 53 3.836027 4 H s - 102 3.597392 6 Li s 16 2.776582 1 Li py - 10 -2.512784 1 Li s 12 -2.201844 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.400608D-02 - MO Center= -1.0D-01, -5.3D-01, -6.8D-03, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.993902 7 Li s 73 8.209372 5 Li s - 53 5.134948 4 H s 127 4.965706 7 Li s - 69 -4.725783 5 Li s 33 -4.498035 2 H s - 15 -2.562450 1 Li px 17 2.546952 1 Li pz - 134 1.906287 7 Li pz 132 -1.829896 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.595493D-02 - MO Center= -6.4D-01, -1.1D+00, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -7.029523 2 H s 10 6.915075 1 Li s - 53 -6.862245 4 H s 13 2.353725 1 Li pz - 11 2.062555 1 Li px 94 1.562369 6 Li s - 69 1.216556 5 Li s 12 1.206006 1 Li py - 127 1.097679 7 Li s 97 -0.920603 6 Li pz - - Vector 58 Occ=0.000000D+00 E= 8.077815D-02 - MO Center= 4.4D-01, 2.8D+00, 4.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.692999 6 Li s 14 -8.733644 1 Li s - 131 -5.937622 7 Li s 150 -4.905435 8 H s - 43 4.650529 3 H s 73 -3.439458 5 Li s - 105 -3.106210 6 Li pz 103 -3.080027 6 Li px - 69 -2.812999 5 Li s 33 2.684210 2 H s - - Vector 59 Occ=0.000000D+00 E= 8.099213D-02 - MO Center= -4.7D-01, -1.3D+00, -5.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.490530 5 Li s 127 4.911179 7 Li s - 102 -4.598436 6 Li s 69 -4.144650 5 Li s - 11 4.085685 1 Li px 131 -4.082785 7 Li s - 13 -3.373410 1 Li pz 17 3.313417 1 Li pz - 15 -2.568141 1 Li px 14 2.045546 1 Li s - - Vector 60 Occ=0.000000D+00 E= 8.920895D-02 - MO Center= -5.9D-03, -6.4D-01, 2.6D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.774790 1 Li s 98 -6.296634 6 Li s - 131 -3.897113 7 Li s 73 -3.871763 5 Li s - 33 3.689073 2 H s 53 3.680335 4 H s - 10 3.161453 1 Li s 102 -3.131573 6 Li s - 127 -2.447727 7 Li s 69 -2.248744 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.101564D-01 - MO Center= -6.1D-01, -7.3D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.399093 2 H s 53 -2.341039 4 H s - 11 1.042747 1 Li px 13 -1.020038 1 Li pz - 52 0.909310 4 H s 32 -0.873228 2 H s - 83 0.546868 5 Li dxx 146 -0.549424 7 Li dzz - 142 0.471491 7 Li dxy 73 0.458373 5 Li s - - Vector 62 Occ=0.000000D+00 E= 1.201195D-01 - MO Center= -2.7D-01, -1.1D+00, -1.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.025146 4 H s 10 2.928164 1 Li s - 33 -2.353962 2 H s 11 1.146775 1 Li px - 98 -1.138102 6 Li s 94 1.120992 6 Li s - 14 1.115268 1 Li s 13 0.852364 1 Li pz - 99 0.802560 6 Li px 101 0.709076 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.266574D-01 - MO Center= -2.3D-01, -8.6D-01, -4.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.551020 2 H s 53 -3.022120 4 H s - 13 -1.921969 1 Li pz 11 1.669589 1 Li px - 73 1.580658 5 Li s 131 -1.541245 7 Li s - 69 -1.213824 5 Li s 17 1.120304 1 Li pz - 15 -1.062023 1 Li px 127 1.060805 7 Li s - - Vector 64 Occ=0.000000D+00 E= 1.346179D-01 - MO Center= -4.8D-01, -9.6D-01, -5.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.606152 1 Li s 98 -3.091263 6 Li s - 53 2.143302 4 H s 14 1.942393 1 Li s - 69 -1.884581 5 Li s 33 1.874247 2 H s - 127 -1.835313 7 Li s 102 -1.279071 6 Li s - 101 1.087854 6 Li pz 99 1.070940 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.378723D-01 - MO Center= -5.6D-01, -9.0D-01, -5.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.846912 4 H s 33 3.815473 2 H s - 131 3.371816 7 Li s 73 -3.272563 5 Li s - 127 -1.517711 7 Li s 69 1.476141 5 Li s - 17 -1.411827 1 Li pz 15 1.396478 1 Li px - 143 -0.690274 7 Li dxz 123 -0.673592 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.530350D-01 - MO Center= -5.5D-01, -7.7D-01, -5.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.697005 6 Li s 10 3.677552 1 Li s - 33 3.151383 2 H s 53 2.908644 4 H s - 127 -1.470288 7 Li s 69 -1.382980 5 Li s - 102 1.210188 6 Li s 12 1.117481 1 Li py - 84 1.104926 5 Li dxy 145 1.103556 7 Li dyz - - Vector 67 Occ=0.000000D+00 E= 1.713398D-01 - MO Center= 8.1D-02, -1.0D+00, 4.8D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.350264 4 H s 33 1.292346 2 H s - 32 1.030537 2 H s 87 -1.032212 5 Li dyz - 142 1.012178 7 Li dxy 73 -0.996445 5 Li s - 131 0.989639 7 Li s 52 -0.981082 4 H s - 116 -0.899784 6 Li dyz 113 0.856742 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.833731D-01 - MO Center= -3.0D-01, -7.1D-01, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.604023 6 Li s 14 -2.782442 1 Li s - 10 2.116855 1 Li s 98 -1.524084 6 Li s - 142 -0.973443 7 Li dxy 131 -0.921970 7 Li s - 87 -0.913933 5 Li dyz 73 -0.857178 5 Li s - 103 -0.814893 6 Li px 105 -0.788699 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.072026D-01 - MO Center= 2.9D-02, -1.3D+00, 3.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.267096 1 Li s 69 -3.232064 5 Li s - 127 -3.247893 7 Li s 14 3.207177 1 Li s - 53 3.025377 4 H s 33 2.790051 2 H s - 131 -1.472942 7 Li s 114 1.386440 6 Li dxz - 73 -1.339326 5 Li s 72 -1.196706 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.176299D-01 - MO Center= -4.1D-01, -1.4D+00, -4.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.030459 2 H s 73 -3.360380 5 Li s - 53 -3.211739 4 H s 131 3.003958 7 Li s - 15 1.792335 1 Li px 17 -1.742588 1 Li pz - 9 -1.371233 1 Li pz 7 1.205369 1 Li px - 84 -1.043568 5 Li dxy 145 1.041248 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.214107D-01 - MO Center= 2.4D-01, -1.1D+00, 1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.995355 6 Li s 14 -4.455898 1 Li s - 131 2.691475 7 Li s 73 2.634890 5 Li s - 33 -1.853841 2 H s 53 -1.741814 4 H s - 69 -1.528190 5 Li s 127 -1.385188 7 Li s - 101 -1.262908 6 Li pz 99 -1.232236 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.351148D-01 - MO Center= -2.7D-01, -1.4D+00, -2.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -6.709367 6 Li s 53 6.673434 4 H s - 33 6.612785 2 H s 14 4.988330 1 Li s - 6 -2.094118 1 Li s 73 -1.739019 5 Li s - 131 -1.694069 7 Li s 101 1.604968 6 Li pz - 99 1.529923 6 Li px 32 1.363026 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458513D-01 - MO Center= 1.2D-01, -1.0D+00, 3.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.406909 4 H s 69 -2.854905 5 Li s - 127 2.741982 7 Li s 131 -2.699185 7 Li s - 33 -2.610907 2 H s 73 2.180186 5 Li s - 52 1.766367 4 H s 32 -1.514039 2 H s - 72 -1.092874 5 Li pz 128 1.076388 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.561847D-01 - MO Center= -9.3D-01, -1.4D+00, -9.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.435899 1 Li dzz 24 1.418796 1 Li dxx - 52 -1.275351 4 H s 32 1.066846 2 H s - 9 -0.565509 1 Li pz 127 0.517935 7 Li s - 146 -0.490995 7 Li dzz 83 0.481741 5 Li dxx - 7 0.465914 1 Li px 69 -0.413114 5 Li s - - Vector 75 Occ=0.000000D+00 E= 2.711182D-01 - MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.402925 1 Li s 102 -5.036329 6 Li s - 33 -2.313878 2 H s 53 -2.214907 4 H s - 131 -1.316042 7 Li s 98 1.220343 6 Li s - 73 -1.205952 5 Li s 113 1.191626 6 Li dxy - 25 1.176486 1 Li dxy 10 1.169784 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.743264D-01 - MO Center= 7.3D-02, -9.0D-01, 2.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -4.721203 6 Li s 32 4.373582 2 H s - 33 4.056497 2 H s 52 3.950717 4 H s - 102 3.914974 6 Li s 73 -3.840723 5 Li s - 14 3.793421 1 Li s 53 3.805727 4 H s - 95 3.288490 6 Li px 97 3.215816 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.939929D-01 - MO Center= -9.0D-02, -1.1D+00, -5.4D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.796838 1 Li s 102 -10.992061 6 Li s - 10 -6.139094 1 Li s 73 -4.146473 5 Li s - 6 -3.972559 1 Li s 7 -3.956992 1 Li px - 9 -3.778471 1 Li pz 97 -3.673618 6 Li pz - 94 3.602919 6 Li s 98 3.022192 6 Li s - - Vector 78 Occ=0.000000D+00 E= 2.997576D-01 - MO Center= -3.6D-01, -1.1D+00, -3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 9.407173 7 Li s 73 -7.723567 5 Li s - 53 -5.773569 4 H s 52 -5.492416 4 H s - 32 4.763697 2 H s 33 4.638464 2 H s - 95 3.154682 6 Li px 14 -3.072606 1 Li s - 68 3.066543 5 Li pz 123 -3.030380 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.276462D-01 - MO Center= -4.2D-01, -5.4D-01, -6.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.175369 6 Li s 73 -3.986350 5 Li s - 131 -3.251353 7 Li s 65 2.945692 5 Li s - 10 -2.890723 1 Li s 123 2.682618 7 Li s - 26 2.517833 1 Li dxz 94 -2.052991 6 Li s - 69 1.895781 5 Li s 95 1.839500 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.410056D-01 - MO Center= -7.4D-01, -1.1D+00, -7.8D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.521227 5 Li s 131 -4.303997 7 Li s - 69 -1.907909 5 Li s 17 1.877703 1 Li pz - 15 -1.855430 1 Li px 127 1.810528 7 Li s - 28 -1.719431 1 Li dyz 25 1.710096 1 Li dxy - 7 1.668843 1 Li px 9 -1.606886 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.475870D-01 - MO Center= -2.0D-01, 4.9D-01, -2.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.385682 1 Li s 131 -4.010695 7 Li s - 73 -3.494152 5 Li s 102 -3.173716 6 Li s - 10 -2.847830 1 Li s 6 -2.807326 1 Li s - 98 1.872648 6 Li s 53 -1.674886 4 H s - 127 1.617413 7 Li s 69 1.559771 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.527963D-01 - MO Center= -3.8D-02, 8.1D-01, 9.9D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.042113 6 Li s 10 1.950280 1 Li s - 26 -1.066577 1 Li dxz 149 -1.042994 8 H s - 33 1.002782 2 H s 42 -0.987843 3 H s - 73 0.821300 5 Li s 94 0.793418 6 Li s - 6 0.777601 1 Li s 27 -0.719499 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.551799D-01 - MO Center= -2.7D-01, -2.6D-01, -4.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.961503 5 Li s 131 -9.870474 7 Li s - 53 -3.386440 4 H s 33 3.360862 2 H s - 17 3.214155 1 Li pz 15 -3.151685 1 Li px - 32 2.267655 2 H s 52 -2.224011 4 H s - 65 -2.060793 5 Li s 123 1.910382 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.632113D-01 - MO Center= -7.6D-01, -6.5D-01, -6.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.230465 5 Li s 131 -1.149636 7 Li s - 125 0.954501 7 Li py 126 -0.941472 7 Li pz - 66 0.928737 5 Li px 67 -0.920905 5 Li py - 52 -0.816643 4 H s 7 0.801222 1 Li px - 121 -0.781934 7 Li py 63 0.743943 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.703638D-01 - MO Center= -3.3D-01, -2.3D-01, -4.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.171974 1 Li s 102 -3.974868 6 Li s - 131 -3.698901 7 Li s 73 -3.435561 5 Li s - 53 -2.301746 4 H s 33 -2.132640 2 H s - 6 -1.393479 1 Li s 127 1.139273 7 Li s - 16 1.117915 1 Li py 117 1.100774 6 Li dzz - - Vector 86 Occ=0.000000D+00 E= 3.767903D-01 - MO Center= -3.7D-01, -9.3D-01, -5.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.143917 1 Li s 33 2.361242 2 H s - 98 -2.308404 6 Li s 53 2.263804 4 H s - 102 -2.173973 6 Li s 10 1.778872 1 Li s - 131 -1.560698 7 Li s 73 -1.389774 5 Li s - 52 1.243124 4 H s 6 1.208172 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.838337D-01 - MO Center= 1.1D-01, -1.0D+00, 2.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.014411 4 H s 33 1.945334 2 H s - 13 -0.614994 1 Li pz 31 0.613487 2 H s - 101 -0.608613 6 Li pz 11 0.585428 1 Li px - 51 -0.577930 4 H s 99 0.573372 6 Li px - 142 0.574092 7 Li dxy 87 -0.558779 5 Li dyz - - Vector 88 Occ=0.000000D+00 E= 3.873796D-01 - MO Center= -2.3D-01, -9.0D-01, -2.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.654931 1 Li s 73 -4.174106 5 Li s - 131 -4.120095 7 Li s 102 3.170377 6 Li s - 94 -3.018954 6 Li s 98 -2.500351 6 Li s - 117 2.098787 6 Li dzz 112 2.069060 6 Li dxx - 115 2.052522 6 Li dyy 7 -1.523385 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.947115D-01 - MO Center= 4.9D-01, -1.1D+00, 4.4D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.452316 1 Li s 102 -3.726031 6 Li s - 96 1.453679 6 Li py 92 -1.057334 6 Li py - 100 -1.048360 6 Li py 10 -0.957804 1 Li s - 15 0.875102 1 Li px 17 0.873735 1 Li pz - 65 -0.860853 5 Li s 123 -0.850061 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.040268D-01 - MO Center= -5.9D-01, -9.2D-01, -5.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.972825 1 Li pz 95 1.802335 6 Li px - 126 1.805214 7 Li pz 66 -1.785024 5 Li px - 32 1.715285 2 H s 33 1.708148 2 H s - 7 -1.688306 1 Li px 52 -1.674943 4 H s - 53 -1.646718 4 H s 83 1.641687 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.157101D-01 - MO Center= -5.7D-01, -1.7D+00, -5.6D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.303718 1 Li s 131 -2.428261 7 Li s - 73 -2.337525 5 Li s 26 -2.021805 1 Li dxz - 6 -1.937394 1 Li s 10 -1.091868 1 Li s - 8 -1.028586 1 Li py 29 0.949158 1 Li dzz - 24 0.929128 1 Li dxx 94 0.925185 6 Li s - - Vector 92 Occ=0.000000D+00 E= 4.236248D-01 - MO Center= -2.6D-01, -1.6D+00, -2.9D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.520131 1 Li dxz 7 2.865267 1 Li px - 97 2.861109 6 Li pz 95 2.780016 6 Li px - 9 2.668164 1 Li pz 114 -2.529481 6 Li dxz - 117 -1.987100 6 Li dzz 112 -1.958167 6 Li dxx - 6 1.903558 1 Li s 53 1.225792 4 H s - - Vector 93 Occ=0.000000D+00 E= 4.486359D-01 - MO Center= -4.3D-01, -1.4D+00, -2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.099584 4 H s 32 4.674662 2 H s - 14 -3.221660 1 Li s 53 2.910003 4 H s - 33 2.731624 2 H s 124 -2.691060 7 Li px - 102 2.588553 6 Li s 68 -2.444801 5 Li pz - 26 -2.344612 1 Li dxz 141 -2.212759 7 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.581805D-01 - MO Center= -2.8D-01, -1.2D+00, -3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.387237 2 H s 52 -4.738948 4 H s - 9 -4.472934 1 Li pz 7 4.323992 1 Li px - 95 2.260473 6 Li px 13 2.171347 1 Li pz - 97 -2.116370 6 Li pz 11 -2.103024 1 Li px - 69 2.063824 5 Li s 127 -1.950936 7 Li s - - Vector 95 Occ=0.000000D+00 E= 4.652163D-01 - MO Center= 5.1D-01, 3.4D+00, 5.1D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.125442 1 Li px 32 1.091432 2 H s - 9 -1.070702 1 Li pz 52 -1.062727 4 H s - 127 0.789768 7 Li s 69 -0.720822 5 Li s - 95 0.685400 6 Li px 97 -0.605571 6 Li pz - 66 0.481224 5 Li px 85 0.482954 5 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.669633D-01 - MO Center= -4.0D-01, -3.9D-01, -3.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.887560 1 Li dzz 24 3.829590 1 Li dxx - 9 2.656030 1 Li pz 7 2.515671 1 Li px - 10 -2.511305 1 Li s 6 -2.460249 1 Li s - 98 2.336965 6 Li s 32 -2.223115 2 H s - 27 2.177854 1 Li dyy 52 -2.110739 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.870871D-01 - MO Center= -6.2D-03, -1.2D+00, -1.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.146567 4 H s 32 -2.766800 2 H s - 68 -2.082221 5 Li pz 88 -2.024541 5 Li dzz - 124 1.885687 7 Li px 141 1.873150 7 Li dxx - 65 1.754412 5 Li s 123 -1.687581 7 Li s - 73 1.609342 5 Li s 131 -1.532024 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.090602D-01 - MO Center= 3.7D-01, 2.1D+00, 3.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.699416 6 Li s 102 -3.305318 6 Li s - 33 -2.352208 2 H s 53 -2.358939 4 H s - 29 -2.031013 1 Li dzz 24 -2.012513 1 Li dxx - 32 1.799786 2 H s 52 1.750066 4 H s - 94 1.441849 6 Li s 73 1.427870 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.747 0.904 0.751 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.768 0.870 0.941 0.973 0.953 0.755 0.863 0.623 0.532 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.650 0.670 0.734 0.714 0.648 0.844 0.775 0.875 0.818 0.777 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.779 0.888 0.755 0.903 0.854 0.837 0.883 0.711 0.723 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.953 0.690 0.710 0.896 0.829 0.950 0.898 0.694 0.732 0.788 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 59 57 58 60 - overlap 0.909 0.762 0.934 0.891 0.875 0.954 0.792 0.741 0.856 0.952 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.968 0.948 0.963 0.967 0.964 0.987 0.988 0.985 0.987 0.967 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.974 0.974 0.936 0.932 0.978 0.981 0.988 0.973 0.858 0.975 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 84 89 89 90 - overlap 0.941 0.885 0.950 0.700 0.751 0.759 0.630 0.534 0.797 0.900 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 99 100 - overlap 0.685 0.685 0.907 0.929 0.934 0.947 0.996 0.991 0.887 0.883 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.967 0.961 0.999 0.999 0.998 0.997 0.967 0.965 1.000 0.994 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.995 0.859 0.808 0.870 0.760 0.536 0.716 0.631 0.740 0.592 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 124 121 123 126 125 127 128 129 130 - overlap 0.765 0.870 0.824 0.496 0.900 0.810 0.987 0.816 0.815 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.980 0.951 0.978 0.937 0.981 1.000 0.981 0.981 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.996 1.000 0.996 0.999 0.960 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.960 0.997 1.000 0.993 0.993 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47251989 y = -1.43511473 z = -0.48287790 - - moments of inertia (a.u.) - ------------------ - 518.794000120842 -19.909066898570 173.039726600267 - -19.909066898570 651.325176734753 -17.936410101617 - 173.039726600267 -17.936410101617 509.384041973295 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.343924 4.132956 1.228237 -5.017269 - 1 0 1 0 -1.609192 7.074217 5.757354 -14.440763 - 1 0 0 1 0.400970 4.283643 1.239969 -5.122642 - - 2 2 0 0 2.673682 -83.430296 -61.125423 147.229401 - 2 1 1 0 -0.215682 -15.458682 -11.584449 26.827448 - 2 1 0 1 -15.077936 28.883413 30.047809 -74.009158 - 2 0 2 0 -11.539288 -97.970671 -89.813325 176.244708 - 2 0 1 1 -0.394160 -15.334968 -11.333477 26.274285 - 2 0 0 2 2.916566 -85.948517 -62.569729 151.434812 - - Line search: - step= 1.00 grad=-2.3D-05 hess= 1.4D-06 energy= -29.707758 mode=restrict - new step= 4.00 predicted energy= -29.707806 - - -------- - Step 40 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.01011954 -1.70291582 -1.00805752 - 2 h 1.0000 -1.04049760 -1.39640707 1.19398888 - 3 h 1.0000 0.31604858 3.85131614 0.33205400 - 4 h 1.0000 1.18898243 -1.38249648 -1.04624432 - 5 li 3.0000 1.45351910 -0.55574758 -2.93434629 - 6 li 3.0000 1.09769978 -1.36934514 1.07005313 - 7 li 3.0000 -2.89036679 -0.57699377 1.49982959 - 8 h 1.0000 0.90948055 3.84278181 0.92168200 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.0807264959 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.0527274401 -14.5505358063 -5.1326520672 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 22.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2612.3 - Time prior to 1st pass: 2612.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7077965390 -4.58D+01 1.36D-04 5.76D-06 2616.1 - 5.14D-05 4.84D-06 - d= 0,ls=0.0,diis 2 -29.7078012389 -4.70D-06 1.46D-04 1.31D-06 2619.8 - 1.77D-05 6.23D-07 - d= 0,ls=0.0,diis 3 -29.7077867747 1.45D-05 1.20D-04 5.74D-06 2623.6 - 1.02D-05 2.07D-06 - d= 0,ls=0.0,diis 4 -29.7078037196 -1.69D-05 2.24D-05 2.86D-07 2627.3 - 3.48D-06 1.50D-07 - d= 0,ls=0.0,diis 5 -29.7078043890 -6.69D-07 3.83D-06 1.33D-08 2631.1 - 1.59D-06 1.11D-08 - - - Total DFT energy = -29.707804389026 - One electron energy = -70.948547244894 - Coulomb energy = 30.991658688571 - Exchange-Corr. energy = -5.831642328598 - Nuclear repulsion energy = 16.080726495894 - - Numeric. integr. density = 14.999997223010 - - Total iterative time = 18.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782206D+00 - MO Center= 1.5D+00, -5.6D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587341 5 Li s 61 0.435870 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782184D+00 - MO Center= -2.9D+00, -5.8D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587304 7 Li s 119 0.435850 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773492D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587351 6 Li s 90 0.435300 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750140D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588081 1 Li s 2 0.431105 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.500903D-01 - MO Center= 6.1D-01, 3.8D+00, 6.3D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246483 3 H s 148 0.246367 8 H s - 42 0.192818 3 H s 149 0.189302 8 H s - 40 0.182320 3 H s 147 0.182431 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.917584D-01 - MO Center= -2.1D-02, -1.3D+00, 3.4D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.264285 2 H s 52 0.258281 4 H s - 94 0.238393 6 Li s 6 0.195875 1 Li s - 31 0.170964 2 H s 51 0.166270 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.633940D-01 - MO Center= 2.7D-02, -1.3D+00, -2.6D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.323944 4 H s 32 0.315852 2 H s - 51 -0.189863 4 H s 31 0.185839 2 H s - 65 -0.152746 5 Li s 123 0.152540 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.636913D-01 - MO Center= -1.5D+00, -7.3D-01, -1.5D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.331654 1 Li s 102 -0.293086 6 Li s - 65 0.229174 5 Li s 123 0.222233 7 Li s - 98 -0.207976 6 Li s 6 0.204400 1 Li s - 69 0.161549 5 Li s 127 0.159337 7 Li s - 94 -0.154482 6 Li s 14 0.153659 1 Li s - - Vector 9 Occ=0.000000D+00 E=-1.453978D-01 - MO Center= -1.4D+00, -3.4D-01, -1.3D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.499797 7 Li s 73 0.492974 5 Li s - 127 -0.319200 7 Li s 123 -0.317487 7 Li s - 65 0.310415 5 Li s 69 0.307487 5 Li s - 124 0.172330 7 Li px 68 -0.166696 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.316743D-01 - MO Center= 5.0D-01, -4.8D-01, 5.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.780051 6 Li s 14 -0.425391 1 Li s - 69 0.331852 5 Li s 127 0.333245 7 Li s - 10 -0.268903 1 Li s 94 0.256387 6 Li s - 6 -0.247041 1 Li s 98 0.200887 6 Li s - 101 0.156502 6 Li pz 99 0.152233 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.210540D-01 - MO Center= -1.7D-01, -2.4D+00, -1.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.568722 1 Li s 73 -0.899361 5 Li s - 131 -0.867754 7 Li s 98 0.455904 6 Li s - 102 0.446363 6 Li s 16 0.189223 1 Li py - 76 -0.178989 5 Li pz 132 -0.171590 7 Li px - 53 -0.158704 4 H s 100 -0.159368 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.157559D-01 - MO Center= 4.2D-01, -7.3D-01, 3.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.432972 6 Li s 73 -0.644529 5 Li s - 131 -0.576204 7 Li s 10 0.367957 1 Li s - 101 0.288786 6 Li pz 99 0.281072 6 Li px - 94 0.250718 6 Li s 103 -0.189087 6 Li px - 105 -0.187766 6 Li pz 43 -0.185053 3 H s - - Vector 13 Occ=0.000000D+00 E=-1.123538D-01 - MO Center= 2.6D-01, -5.0D-01, 2.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.978783 7 Li s 73 1.937818 5 Li s - 17 0.685671 1 Li pz 15 -0.676025 1 Li px - 33 0.435910 2 H s 53 -0.435403 4 H s - 130 -0.322178 7 Li pz 70 0.313749 5 Li px - 132 -0.300944 7 Li px 99 0.299347 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.584931D-02 - MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.415807 7 Li py 71 0.405854 5 Li py - 73 0.216112 5 Li s 131 -0.208897 7 Li s - 133 -0.190426 7 Li py 75 0.185781 5 Li py - 15 -0.183590 1 Li px 17 0.178473 1 Li pz - 67 0.157333 5 Li py 101 0.156625 6 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.040622D-02 - MO Center= 6.3D-01, -7.7D-01, 5.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.599517 1 Li s 102 -2.394125 6 Li s - 100 -0.618868 6 Li py 43 0.588985 3 H s - 150 -0.569000 8 H s 104 -0.516826 6 Li py - 15 0.452432 1 Li px 17 0.434032 1 Li pz - 103 0.380297 6 Li px 105 0.377476 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.249855D-02 - MO Center= -1.2D-02, -5.5D-01, -2.1D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.565875 5 Li s 102 -0.560426 6 Li s - 131 0.550061 7 Li s 98 -0.537324 6 Li s - 53 -0.530540 4 H s 33 -0.524351 2 H s - 14 0.501698 1 Li s 128 0.370270 7 Li px - 72 0.360686 5 Li pz 100 -0.317455 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.837259D-02 - MO Center= -1.9D-01, -1.9D-01, -2.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.807469 7 Li s 14 0.782576 1 Li s - 69 -0.780066 5 Li s 53 0.718232 4 H s - 33 0.643755 2 H s 104 0.619286 6 Li py - 16 -0.594588 1 Li py 12 -0.589324 1 Li py - 150 0.524324 8 H s 72 -0.469501 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.604066D-02 - MO Center= 7.0D-01, -9.9D-01, 7.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.538897 2 H s 53 -1.467462 4 H s - 101 -0.750610 6 Li pz 99 0.739802 6 Li px - 105 -0.623016 6 Li pz 103 0.618641 6 Li px - 131 0.609128 7 Li s 73 -0.555127 5 Li s - 128 -0.508563 7 Li px 72 0.467895 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.181402D-02 - MO Center= -4.4D-01, -1.4D+00, -3.9D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.354151 1 Li s 102 -7.113871 6 Li s - 98 1.060568 6 Li s 103 0.982992 6 Li px - 105 0.963778 6 Li pz 15 0.740220 1 Li px - 17 0.738286 1 Li pz 10 -0.653431 1 Li s - 150 -0.649097 8 H s 53 -0.635588 4 H s - - Vector 20 Occ=0.000000D+00 E=-7.068082D-02 - MO Center= -1.4D+00, -7.8D-02, -1.3D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.734150 1 Li s 131 -4.680871 7 Li s - 73 -4.533393 5 Li s 102 2.773233 6 Li s - 53 -0.952294 4 H s 33 -0.914808 2 H s - 132 -0.840344 7 Li px 76 -0.822329 5 Li pz - 43 -0.815637 3 H s 98 0.777937 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.756725D-02 - MO Center= 2.4D-01, -2.1D+00, 4.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.631395 6 Li s 98 -0.997043 6 Li s - 150 0.608905 8 H s 13 0.591890 1 Li pz - 11 0.587781 1 Li px 14 0.576287 1 Li s - 127 -0.571851 7 Li s 15 0.538836 1 Li px - 43 -0.527946 3 H s 76 -0.523121 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.637517D-02 - MO Center= -1.8D+00, 1.4D+00, -2.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.170672 5 Li s 131 -3.069789 7 Li s - 69 -1.296476 5 Li s 127 1.236646 7 Li s - 74 -0.478944 5 Li px 134 0.433225 7 Li pz - 105 0.421010 6 Li pz 103 -0.411834 6 Li px - 132 -0.391083 7 Li px 76 0.387410 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.280700D-02 - MO Center= -5.2D-01, -1.5D-01, -5.2D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 1.438610 6 Li px 105 -1.431100 6 Li pz - 73 -1.081009 5 Li s 76 -1.076089 5 Li pz - 134 1.058861 7 Li pz 132 1.021491 7 Li px - 74 -0.989775 5 Li px 17 0.876146 1 Li pz - 15 -0.841335 1 Li px 99 0.761040 6 Li px - - Vector 24 Occ=0.000000D+00 E=-6.088228D-02 - MO Center= -1.0D+00, 6.1D-01, -1.0D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.011881 1 Li s 131 -5.723917 7 Li s - 73 -5.564533 5 Li s 10 3.118940 1 Li s - 102 2.140352 6 Li s 132 -1.666427 7 Li px - 76 -1.608680 5 Li pz 134 1.478855 7 Li pz - 74 1.467828 5 Li px 127 -1.052880 7 Li s - - Vector 25 Occ=0.000000D+00 E=-5.813721D-02 - MO Center= -5.7D-01, -1.6D+00, -5.5D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.613346 1 Li s 131 -6.347590 7 Li s - 73 -6.290061 5 Li s 102 5.852590 6 Li s - 15 -1.779406 1 Li px 17 -1.765337 1 Li pz - 74 1.372691 5 Li px 134 1.363557 7 Li pz - 16 1.094937 1 Li py 132 -0.826618 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.463301D-02 - MO Center= 2.7D-01, -3.3D-01, 3.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.379720 6 Li s 14 -14.185904 1 Li s - 131 -4.754109 7 Li s 105 -4.295905 6 Li pz - 73 -4.214710 5 Li s 103 -4.077087 6 Li px - 15 -3.757567 1 Li px 17 -3.047091 1 Li pz - 10 -2.956904 1 Li s 98 2.607367 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.431027D-02 - MO Center= -9.3D-01, -3.1D+00, -1.1D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.931220 1 Li pz 15 -3.395599 1 Li px - 73 3.219641 5 Li s 131 -2.649187 7 Li s - 103 2.003769 6 Li px 102 -1.672897 6 Li s - 105 -1.430117 6 Li pz 14 1.081411 1 Li s - 74 -1.044910 5 Li px 134 0.977471 7 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.109762D-02 - MO Center= -1.3D-02, -1.6D+00, -1.0D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -5.499518 1 Li pz 15 5.217614 1 Li px - 73 -5.217539 5 Li s 131 4.947394 7 Li s - 133 -1.636504 7 Li py 75 1.628134 5 Li py - 103 -1.621814 6 Li px 105 1.451570 6 Li pz - 132 -1.086027 7 Li px 76 1.052128 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.730393D-02 - MO Center= -1.0D-01, -1.4D+00, -1.4D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.790496 6 Li s 131 -5.542614 7 Li s - 73 -5.500735 5 Li s 132 -2.014410 7 Li px - 76 -1.997094 5 Li pz 103 -1.769603 6 Li px - 105 -1.708430 6 Li pz 98 1.694851 6 Li s - 104 -1.294323 6 Li py 16 1.021875 1 Li py - - Vector 30 Occ=0.000000D+00 E=-4.435000D-02 - MO Center= -7.9D-01, -1.9D+00, -7.8D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.907343 1 Li s 102 -14.161367 6 Li s - 73 -9.183232 5 Li s 131 -8.891241 7 Li s - 16 5.773862 1 Li py 15 3.943153 1 Li px - 17 3.782894 1 Li pz 103 2.386438 6 Li px - 105 2.328837 6 Li pz 10 2.140655 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.768319D-02 - MO Center= -2.4D-02, -1.4D+00, -1.8D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -9.928745 6 Li s 14 9.686145 1 Li s - 104 -2.456222 6 Li py 16 2.410225 1 Li py - 132 2.042765 7 Li px 76 1.942734 5 Li pz - 74 1.785224 5 Li px 134 1.682903 7 Li pz - 98 1.309334 6 Li s 103 1.182742 6 Li px - - Vector 32 Occ=0.000000D+00 E=-3.682258D-02 - MO Center= -3.2D-01, -1.7D+00, -2.3D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -42.392306 7 Li s 73 41.715588 5 Li s - 17 17.931761 1 Li pz 15 -17.660242 1 Li px - 134 6.863312 7 Li pz 74 -6.558912 5 Li px - 75 -4.990949 5 Li py 133 4.967461 7 Li py - 76 4.386135 5 Li pz 132 -4.348069 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.417423D-02 - MO Center= -4.0D-01, -1.8D+00, -6.5D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 67.342758 1 Li s 73 -29.181125 5 Li s - 131 -27.669268 7 Li s 102 -9.404063 6 Li s - 16 6.323309 1 Li py 74 5.888117 5 Li px - 134 5.657816 7 Li pz 76 -4.925950 5 Li pz - 132 -4.635507 7 Li px 15 3.932755 1 Li px - - Vector 34 Occ=0.000000D+00 E=-3.292499D-02 - MO Center= 1.6D+00, -1.4D+00, 1.7D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.703814 7 Li s 17 -3.885870 1 Li pz - 105 3.885090 6 Li pz 103 -3.859438 6 Li px - 15 3.668018 1 Li px 73 -3.561783 5 Li s - 134 -3.228457 7 Li pz 74 3.034752 5 Li px - 33 1.535118 2 H s 53 -1.473397 4 H s - - Vector 35 Occ=0.000000D+00 E=-3.009006D-02 - MO Center= -6.7D-01, -9.4D-01, -1.0D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.301631 1 Li s 102 -40.004088 6 Li s - 17 8.443494 1 Li pz 105 7.232609 6 Li pz - 103 6.395192 6 Li px 15 5.801255 1 Li px - 131 -4.575974 7 Li s 73 4.351236 5 Li s - 10 2.289762 1 Li s 127 -2.036526 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.953478D-02 - MO Center= -1.9D+00, 7.8D-02, -1.4D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -35.360100 7 Li s 73 34.404732 5 Li s - 15 -10.968308 1 Li px 17 9.536894 1 Li pz - 132 -7.092833 7 Li px 76 6.843631 5 Li pz - 102 5.258540 6 Li s 103 -4.814877 6 Li px - 14 -4.309287 1 Li s 134 4.104130 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.653992D-02 - MO Center= 6.4D-01, -2.1D-01, 8.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.669910 6 Li s 14 -14.666024 1 Li s - 10 7.278341 1 Li s 73 -6.312053 5 Li s - 131 -5.054682 7 Li s 105 -4.867626 6 Li pz - 103 -4.820482 6 Li px 17 -3.377830 1 Li pz - 15 -3.074406 1 Li px 127 -3.046865 7 Li s - - Vector 38 Occ=0.000000D+00 E=-2.256791D-02 - MO Center= 4.6D-01, 2.2D-01, 4.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.697699 6 Li s 73 -10.997114 5 Li s - 131 -10.493858 7 Li s 98 6.614669 6 Li s - 10 -5.365121 1 Li s 14 4.736300 1 Li s - 99 -2.918605 6 Li px 101 -2.922731 6 Li pz - 76 -2.824328 5 Li pz 132 -2.710648 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.180052D-02 - MO Center= -4.9D-01, -1.2D+00, -4.0D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.234554 1 Li s 73 -18.177605 5 Li s - 131 -17.954357 7 Li s 102 10.949446 6 Li s - 16 4.686349 1 Li py 53 3.869136 4 H s - 10 -3.823439 1 Li s 33 3.834361 2 H s - 76 -3.718618 5 Li pz 132 -3.601188 7 Li px - - Vector 40 Occ=0.000000D+00 E=-1.716147D-02 - MO Center= -3.2D-01, 8.9D-01, -3.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.665747 5 Li s 131 -15.682320 7 Li s - 17 7.088812 1 Li pz 15 -7.036426 1 Li px - 69 -5.934089 5 Li s 127 5.885568 7 Li s - 11 4.172196 1 Li px 13 -4.168030 1 Li pz - 134 3.078206 7 Li pz 74 -3.005017 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.370843D-02 - MO Center= 1.2D+00, 1.7D+00, 1.2D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.647197 1 Li s 102 -20.461628 6 Li s - 131 -5.501792 7 Li s 73 -5.413150 5 Li s - 98 -4.759365 6 Li s 10 4.605093 1 Li s - 16 3.749867 1 Li py 103 3.514248 6 Li px - 105 3.461777 6 Li pz 150 2.369245 8 H s - - Vector 42 Occ=0.000000D+00 E= 3.324650D-03 - MO Center= -3.3D-01, -6.6D-01, -5.5D-03, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.501031 1 Li s 73 -12.090353 5 Li s - 102 -7.315530 6 Li s 15 5.615752 1 Li px - 69 3.399578 5 Li s 127 2.368569 7 Li s - 131 2.249417 7 Li s 75 2.223903 5 Li py - 76 -2.116478 5 Li pz 74 1.904250 5 Li px - - Vector 43 Occ=0.000000D+00 E= 3.737309D-03 - MO Center= -1.7D-01, -1.9D+00, -4.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 20.006467 7 Li s 73 -16.713443 5 Li s - 17 -10.399451 1 Li pz 15 8.483412 1 Li px - 14 -6.808307 1 Li s 102 3.857951 6 Li s - 33 3.396830 2 H s 133 -3.048360 7 Li py - 134 -2.918543 7 Li pz 53 -2.607481 4 H s - - Vector 44 Occ=0.000000D+00 E= 6.160904D-03 - MO Center= 5.3D-01, -2.4D+00, 4.5D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.585313 6 Li s 131 -12.870610 7 Li s - 73 -11.480679 5 Li s 14 7.816103 1 Li s - 98 -6.314023 6 Li s 53 3.652413 4 H s - 33 3.497959 2 H s 10 3.350105 1 Li s - 69 -3.208093 5 Li s 127 -3.120886 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.174163D-02 - MO Center= 5.1D-02, 8.8D-01, 2.9D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.227725 1 Li s 102 -16.824493 6 Li s - 98 4.749453 6 Li s 10 -3.461850 1 Li s - 103 3.344480 6 Li px 105 3.231469 6 Li pz - 73 -3.022940 5 Li s 131 -2.810640 7 Li s - 15 2.462991 1 Li px 17 2.370563 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.364206D-02 - MO Center= -1.0D+00, -2.3D+00, -1.0D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.924137 7 Li s 73 4.691631 5 Li s - 105 1.866559 6 Li pz 33 -1.844111 2 H s - 53 1.826156 4 H s 103 -1.826270 6 Li px - 13 1.680117 1 Li pz 11 -1.610066 1 Li px - 132 -1.066683 7 Li px 76 1.060395 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.698691D-02 - MO Center= -2.2D-01, -1.3D+00, -2.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.651545 5 Li s 131 -6.875714 7 Li s - 33 -6.363430 2 H s 53 6.112700 4 H s - 127 2.703371 7 Li s 69 -2.585295 5 Li s - 76 1.776431 5 Li pz 14 -1.747276 1 Li s - 132 -1.578544 7 Li px 15 -1.482083 1 Li px - - Vector 48 Occ=0.000000D+00 E= 1.896102D-02 - MO Center= -9.8D-01, -6.9D-01, -9.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.389475 1 Li s 73 -12.067727 5 Li s - 131 -12.079282 7 Li s 102 -6.769730 6 Li s - 10 -5.342401 1 Li s 15 4.213702 1 Li px - 16 4.183489 1 Li py 17 3.910786 1 Li pz - 132 -2.976548 7 Li px 76 -2.887794 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.688185D-02 - MO Center= -1.1D-01, -1.4D+00, -9.5D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.355909 6 Li s 14 -17.625329 1 Li s - 98 -9.313417 6 Li s 10 5.069311 1 Li s - 131 -4.924540 7 Li s 73 -4.551895 5 Li s - 103 -4.163918 6 Li px 105 -3.992916 6 Li pz - 15 -3.350823 1 Li px 17 -3.229105 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.847273D-02 - MO Center= -2.9D-01, -7.5D-01, -4.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.961734 6 Li pz 101 -1.932955 6 Li pz - 103 -1.833923 6 Li px 99 1.819018 6 Li px - 74 1.456539 5 Li px 134 -1.462393 7 Li pz - 72 -1.418834 5 Li pz 128 1.350045 7 Li px - 69 -1.219003 5 Li s 15 1.167517 1 Li px - - Vector 51 Occ=0.000000D+00 E= 3.165499D-02 - MO Center= -3.0D-01, -6.2D-01, -3.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.813868 1 Li s 73 -5.086816 5 Li s - 131 -4.579361 7 Li s 98 4.519913 6 Li s - 10 -2.016258 1 Li s 127 -1.937937 7 Li s - 100 1.871964 6 Li py 69 -1.858066 5 Li s - 102 1.865812 6 Li s 72 -1.749790 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.906004D-02 - MO Center= -5.6D-01, -6.2D-01, -5.2D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -32.163130 7 Li s 73 31.276226 5 Li s - 17 11.448454 1 Li pz 15 -11.003327 1 Li px - 69 -4.595478 5 Li s 127 4.542204 7 Li s - 132 -4.487884 7 Li px 76 4.431510 5 Li pz - 134 4.367227 7 Li pz 74 -4.082111 5 Li px - - Vector 53 Occ=0.000000D+00 E= 4.163771D-02 - MO Center= -7.0D-01, -2.4D+00, -7.8D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.718499 1 Li s 73 -14.671170 5 Li s - 102 -13.276085 6 Li s 131 -13.087616 7 Li s - 10 -4.745315 1 Li s 15 3.232464 1 Li px - 53 3.238030 4 H s 16 3.062724 1 Li py - 33 3.015882 2 H s 74 2.916564 5 Li px - - Vector 54 Occ=0.000000D+00 E= 4.855057D-02 - MO Center= -1.1D+00, -7.6D-01, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.919057 1 Li s 73 -8.416771 5 Li s - 131 -7.897955 7 Li s 10 -7.641287 1 Li s - 102 6.776617 6 Li s 98 -3.858384 6 Li s - 69 3.568741 5 Li s 127 3.457924 7 Li s - 12 -3.062978 1 Li py 16 2.815207 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.444739D-02 - MO Center= 5.6D-02, -1.6D+00, 7.9D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.451387 1 Li s 33 -7.724074 2 H s - 53 -7.703586 4 H s 131 -7.020340 7 Li s - 73 -6.556542 5 Li s 10 -6.392747 1 Li s - 98 5.584453 6 Li s 127 4.512858 7 Li s - 69 4.252547 5 Li s 6 1.838376 1 Li s - - Vector 56 Occ=0.000000D+00 E= 5.574974D-02 - MO Center= -1.2D-02, -6.5D-01, 4.4D-03, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.628523 7 Li s 73 9.431809 5 Li s - 53 5.007327 4 H s 33 -4.483927 2 H s - 127 4.387322 7 Li s 69 -4.305180 5 Li s - 15 -2.495374 1 Li px 17 2.484193 1 Li pz - 76 2.184453 5 Li pz 132 -2.194995 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.647109D-02 - MO Center= -9.5D-01, -1.3D+00, -7.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.548627 7 Li s 73 6.266990 5 Li s - 69 -5.609193 5 Li s 13 -4.594081 1 Li pz - 127 4.347958 7 Li s 17 3.349937 1 Li pz - 15 -3.308427 1 Li px 11 3.037895 1 Li px - 53 2.417529 4 H s 102 2.147818 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.694837D-02 - MO Center= -5.7D-01, -1.3D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.007641 6 Li s 33 6.845337 2 H s - 53 6.529018 4 H s 10 -6.315430 1 Li s - 14 -4.994105 1 Li s 11 -3.742854 1 Li px - 127 -3.429212 7 Li s 73 -3.034666 5 Li s - 13 -1.586130 1 Li pz 103 -1.556059 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.118455D-02 - MO Center= 5.1D-01, 3.2D+00, 5.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.513055 6 Li s 73 -5.559948 5 Li s - 131 -5.547508 7 Li s 150 -4.795714 8 H s - 43 4.506866 3 H s 14 -3.940951 1 Li s - 149 2.605583 8 H s 42 -2.537139 3 H s - 103 -2.545991 6 Li px 105 -2.507960 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.208165D-02 - MO Center= 1.3D-01, -5.1D-01, 1.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.905184 1 Li s 98 -6.157676 6 Li s - 102 -3.966415 6 Li s 10 3.860963 1 Li s - 131 -3.203824 7 Li s 73 -3.031946 5 Li s - 33 2.503144 2 H s 53 2.442921 4 H s - 99 2.041627 6 Li px 101 2.047804 6 Li pz - - Vector 61 Occ=0.000000D+00 E= 1.077158D-01 - MO Center= -6.0D-01, -7.8D-01, -5.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.939552 5 Li s 131 -1.931041 7 Li s - 33 1.604592 2 H s 53 -1.511264 4 H s - 13 -0.986117 1 Li pz 52 0.987697 4 H s - 32 -0.981795 2 H s 11 0.973318 1 Li px - 15 -0.777294 1 Li px 17 0.762807 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.193949D-01 - MO Center= -1.9D-01, -1.1D+00, -2.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.078860 1 Li s 53 3.290849 4 H s - 33 2.970019 2 H s 102 -2.278713 6 Li s - 69 -1.110911 5 Li s 127 -1.103021 7 Li s - 94 -1.000542 6 Li s 10 -0.961805 1 Li s - 43 -0.847763 3 H s 15 0.807229 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.302742D-01 - MO Center= -6.8D-02, -1.1D+00, -1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.808711 2 H s 53 -4.444749 4 H s - 13 -1.480461 1 Li pz 11 1.412652 1 Li px - 85 -0.610512 5 Li dxz 95 0.601947 6 Li px - 52 0.579010 4 H s 124 -0.580180 7 Li px - 123 -0.577183 7 Li s 101 -0.568386 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.410435D-01 - MO Center= -4.2D-01, -1.0D+00, -6.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.088763 1 Li s 98 -2.050208 6 Li s - 33 1.933651 2 H s 53 1.543432 4 H s - 127 -1.380028 7 Li s 102 -1.059121 6 Li s - 69 -1.053314 5 Li s 6 -0.950733 1 Li s - 99 0.822952 6 Li px 101 0.798226 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.430449D-01 - MO Center= -7.5D-01, -8.7D-01, -5.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.097698 5 Li s 131 -4.097559 7 Li s - 53 3.799842 4 H s 33 -3.359763 2 H s - 17 1.854288 1 Li pz 15 -1.809603 1 Li px - 69 -1.735376 5 Li s 127 1.503546 7 Li s - 11 0.870489 1 Li px 65 -0.862023 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.635146D-01 - MO Center= -5.4D-01, -8.2D-01, -5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.814553 1 Li s 98 -3.385724 6 Li s - 33 2.595793 2 H s 53 2.506966 4 H s - 127 -1.401087 7 Li s 69 -1.370719 5 Li s - 145 1.088569 7 Li dyz 84 1.071702 5 Li dxy - 12 1.054706 1 Li py 102 0.925440 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.765726D-01 - MO Center= 1.7D-01, -9.9D-01, 4.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 0.942617 5 Li dyz 142 -0.921337 7 Li dxy - 116 0.911052 6 Li dyz 53 0.895846 4 H s - 113 -0.891249 6 Li dxy 33 -0.802155 2 H s - 84 0.655912 5 Li dxy 145 -0.596532 7 Li dyz - 32 -0.593335 2 H s 52 0.566235 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.917855D-01 - MO Center= -3.0D-01, -7.5D-01, -2.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.136223 6 Li s 14 -4.107233 1 Li s - 10 2.755126 1 Li s 98 -1.839398 6 Li s - 33 0.977924 2 H s 53 0.959028 4 H s - 103 -0.900306 6 Li px 105 -0.889449 6 Li pz - 6 -0.845322 1 Li s 15 -0.843414 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.102889D-01 - MO Center= 7.9D-02, -1.3D+00, 9.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.140563 1 Li s 53 3.736911 4 H s - 33 3.517978 2 H s 127 -3.387006 7 Li s - 69 -3.329802 5 Li s 10 2.669105 1 Li s - 131 -1.805445 7 Li s 73 -1.680301 5 Li s - 94 -1.401597 6 Li s 114 1.361298 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.213128D-01 - MO Center= 4.4D-01, -1.2D+00, 3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.106272 1 Li s 98 -6.038182 6 Li s - 73 -3.504433 5 Li s 33 3.403354 2 H s - 131 -3.048162 7 Li s 53 2.748161 4 H s - 99 1.497400 6 Li px 101 1.388994 6 Li pz - 114 1.101584 6 Li dxz 115 1.091445 6 Li dyy - - Vector 71 Occ=0.000000D+00 E= 2.230810D-01 - MO Center= -4.4D-01, -1.3D+00, -4.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.294787 2 H s 53 -3.034254 4 H s - 131 2.824964 7 Li s 73 -2.605883 5 Li s - 17 -1.687331 1 Li pz 15 1.609129 1 Li px - 9 -1.122374 1 Li pz 145 1.051357 7 Li dyz - 84 -1.044849 5 Li dxy 7 0.993532 1 Li px - - Vector 72 Occ=0.000000D+00 E= 2.380959D-01 - MO Center= -3.5D-01, -1.2D+00, -3.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.399276 4 H s 33 6.181550 2 H s - 98 -5.667690 6 Li s 14 3.545873 1 Li s - 6 -2.248870 1 Li s 101 1.359128 6 Li pz - 131 -1.346624 7 Li s 99 1.332322 6 Li px - 7 -1.265741 1 Li px 9 -1.184488 1 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.462400D-01 - MO Center= -3.0D-02, -1.3D+00, -5.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.028309 4 H s 33 2.756746 2 H s - 69 2.195262 5 Li s 127 -2.159245 7 Li s - 52 -2.000803 4 H s 131 1.906485 7 Li s - 32 1.843012 2 H s 73 -1.567057 5 Li s - 68 0.970112 5 Li pz 97 -0.972197 6 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.549987D-01 - MO Center= -7.5D-01, -1.2D+00, -8.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.207503 1 Li dzz 24 1.196700 1 Li dxx - 52 -1.067810 4 H s 32 0.939471 2 H s - 69 -0.916515 5 Li s 127 0.917898 7 Li s - 53 0.740498 4 H s 33 -0.649834 2 H s - 72 -0.651059 5 Li pz 83 0.638372 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.673067D-01 - MO Center= -2.8D-01, -1.2D+00, -2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.569027 1 Li s 102 -4.910767 6 Li s - 10 1.491828 1 Li s 33 -1.394088 2 H s - 53 -1.350261 4 H s 73 -1.342659 5 Li s - 131 -1.334177 7 Li s 25 1.295388 1 Li dxy - 28 1.284775 1 Li dyz 113 1.263758 6 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.860961D-01 - MO Center= 2.6D-01, -9.4D-01, 3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.810033 6 Li s 102 -4.383539 6 Li s - 32 -4.054154 2 H s 33 -3.863844 2 H s - 52 -3.880183 4 H s 53 -3.760640 4 H s - 73 3.761447 5 Li s 14 -3.571656 1 Li s - 131 3.385002 7 Li s 95 -3.275812 6 Li px - - Vector 77 Occ=0.000000D+00 E= 3.018041D-01 - MO Center= -5.7D-02, -1.2D+00, -4.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.890045 1 Li s 102 -10.432349 6 Li s - 10 -6.210118 1 Li s 6 -3.880648 1 Li s - 7 -3.694155 1 Li px 94 3.664942 6 Li s - 9 -3.618123 1 Li pz 98 3.409446 6 Li s - 97 -3.257636 6 Li pz 73 -2.965798 5 Li s - - Vector 78 Occ=0.000000D+00 E= 3.117909D-01 - MO Center= -2.2D-01, -1.1D+00, -1.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.950658 7 Li s 73 -6.276541 5 Li s - 53 -5.801133 4 H s 33 5.486637 2 H s - 52 -5.485827 4 H s 32 5.300550 2 H s - 95 3.042303 6 Li px 124 -3.019365 7 Li px - 123 -3.003285 7 Li s 68 2.978362 5 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.407885D-01 - MO Center= -4.2D-01, -8.2D-01, -1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.047462 6 Li s 131 -4.400517 7 Li s - 10 -3.765329 1 Li s 73 -3.102507 5 Li s - 123 2.910987 7 Li s 26 2.709661 1 Li dxz - 65 2.648969 5 Li s 127 2.553141 7 Li s - 69 1.871222 5 Li s 94 -1.617462 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.421050D-01 - MO Center= -5.7D-01, -1.1D+00, -9.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.912520 5 Li s 69 -2.116392 5 Li s - 131 -1.948454 7 Li s 9 -1.794366 1 Li pz - 25 1.633866 1 Li dxy 28 -1.639168 1 Li dyz - 102 -1.559202 6 Li s 32 1.481610 2 H s - 85 1.440725 5 Li dxz 17 1.428146 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.524047D-01 - MO Center= 6.3D-02, 1.8D+00, 7.5D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.380431 1 Li s 102 -5.555484 6 Li s - 6 -2.786892 1 Li s 73 -2.660441 5 Li s - 131 -2.651057 7 Li s 98 2.475551 6 Li s - 33 -2.012111 2 H s 53 -2.011589 4 H s - 10 -1.935167 1 Li s 94 1.529925 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.647773D-01 - MO Center= -6.1D-01, 8.0D-02, -4.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 2.123388 7 Li s 65 1.965983 5 Li s - 6 1.279532 1 Li s 102 1.150399 6 Li s - 33 1.136147 2 H s 98 -1.095161 6 Li s - 10 1.083722 1 Li s 144 -1.024925 7 Li dyy - 14 -0.948410 1 Li s 86 -0.914780 5 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.760395D-01 - MO Center= -2.7D-01, -3.9D-01, -4.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.431616 7 Li s 73 10.218977 5 Li s - 17 3.370114 1 Li pz 15 -3.198220 1 Li px - 65 -2.905323 5 Li s 123 2.713560 7 Li s - 53 -2.360242 4 H s 33 2.285795 2 H s - 132 -1.660307 7 Li px 76 1.628562 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.850903D-01 - MO Center= 4.3D-01, -9.0D-01, -5.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.708681 1 Li s 131 -3.633676 7 Li s - 73 -3.090539 5 Li s 102 -2.910340 6 Li s - 94 -1.488392 6 Li s 98 -1.407666 6 Li s - 52 1.328014 4 H s 66 -1.043659 5 Li px - 16 1.014747 1 Li py 123 1.002982 7 Li s - - Vector 85 Occ=0.000000D+00 E= 3.856915D-01 - MO Center= -4.5D-01, -9.5D-01, 4.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.672087 1 Li s 73 -2.852044 5 Li s - 33 -1.350852 2 H s 102 -1.334718 6 Li s - 53 1.253510 4 H s 126 -0.872182 7 Li pz - 65 0.821671 5 Li s 88 -0.781394 5 Li dzz - 15 0.763719 1 Li px 94 -0.760797 6 Li s - - Vector 86 Occ=0.000000D+00 E= 3.937456D-01 - MO Center= -3.6D-01, -1.2D+00, -1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.344406 1 Li s 131 -3.028541 7 Li s - 102 2.569762 6 Li s 73 -2.556135 5 Li s - 33 -2.481474 2 H s 53 -2.485142 4 H s - 94 -2.452841 6 Li s 117 2.183502 6 Li dzz - 112 2.091905 6 Li dxx 115 1.938714 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.946996D-01 - MO Center= -3.0D-01, -4.7D-01, -2.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.467544 5 Li s 9 1.320084 1 Li pz - 66 -1.107869 5 Li px 95 1.019423 6 Li px - 126 0.926608 7 Li pz 14 -0.826078 1 Li s - 146 -0.811918 7 Li dzz 53 0.797865 4 H s - 28 0.743913 1 Li dyz 83 0.724139 5 Li dxx - - Vector 88 Occ=0.000000D+00 E= 3.987146D-01 - MO Center= 1.9D-01, -2.4D-01, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.789388 1 Li s 53 1.967699 4 H s - 33 1.914389 2 H s 98 -1.741990 6 Li s - 94 -1.409931 6 Li s 102 -1.204243 6 Li s - 73 -1.197835 5 Li s 131 -1.171328 7 Li s - 96 0.992707 6 Li py 66 -0.773150 5 Li px - - Vector 89 Occ=0.000000D+00 E= 4.051959D-01 - MO Center= -7.7D-02, -1.1D+00, 1.1D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.898166 1 Li s 102 -3.775327 6 Li s - 6 -2.000740 1 Li s 10 -1.688172 1 Li s - 73 -1.549116 5 Li s 131 -1.478689 7 Li s - 95 -1.430057 6 Li px 9 -1.408177 1 Li pz - 33 -1.408706 2 H s 7 -1.371564 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.215587D-01 - MO Center= -6.4D-01, -9.7D-01, -8.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.157935 2 H s 53 -2.117572 4 H s - 9 2.056965 1 Li pz 7 -1.729482 1 Li px - 83 1.624497 5 Li dxx 66 -1.614713 5 Li px - 126 1.601436 7 Li pz 95 1.580189 6 Li px - 146 -1.584848 7 Li dzz 32 1.406299 2 H s - - Vector 91 Occ=0.000000D+00 E= 4.268171D-01 - MO Center= -7.2D-03, -1.4D+00, 1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.759897 1 Li dxz 14 -2.789727 1 Li s - 97 2.738584 6 Li pz 7 2.637876 1 Li px - 95 2.548612 6 Li px 6 2.513031 1 Li s - 114 -2.388160 6 Li dxz 9 2.269535 1 Li pz - 117 -2.093522 6 Li dzz 112 -2.013816 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.449157D-01 - MO Center= -8.3D-01, -1.8D+00, -8.3D-01, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.874930 1 Li s 73 -2.253146 5 Li s - 131 -2.187690 7 Li s 8 -1.735904 1 Li py - 52 -1.637791 4 H s 32 -1.482618 2 H s - 26 1.445371 1 Li dxz 7 1.402873 1 Li px - 102 -1.267190 6 Li s 9 1.174884 1 Li pz - - Vector 93 Occ=0.000000D+00 E= 4.614817D-01 - MO Center= -4.4D-01, -1.3D+00, -3.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.491389 4 H s 32 4.829723 2 H s - 53 2.895150 4 H s 33 2.749751 2 H s - 98 -2.598382 6 Li s 124 -2.401691 7 Li px - 102 2.308968 6 Li s 68 -2.182021 5 Li pz - 141 -2.120411 7 Li dxx 26 -1.940343 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.648024D-01 - MO Center= 6.0D-02, 9.0D-01, 1.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.233610 2 H s 52 -3.591663 4 H s - 9 -3.127751 1 Li pz 7 2.845193 1 Li px - 69 2.029953 5 Li s 127 -2.008709 7 Li s - 13 1.695186 1 Li pz 11 -1.602149 1 Li px - 95 1.589196 6 Li px 97 -1.587762 6 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.668492D-01 - MO Center= 8.6D-02, 1.1D+00, 1.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.110919 2 H s 9 -3.491592 1 Li pz - 52 -3.456527 4 H s 7 3.181589 1 Li px - 97 -1.668905 6 Li pz 95 1.657353 6 Li px - 28 -1.280911 1 Li dyz 13 1.249253 1 Li pz - 66 1.247090 5 Li px 25 1.228356 1 Li dxy - - Vector 96 Occ=0.000000D+00 E= 4.772133D-01 - MO Center= -4.2D-01, -4.3D-01, -4.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.827427 1 Li dxx 29 3.819742 1 Li dzz - 6 -2.670351 1 Li s 10 -2.405266 1 Li s - 27 2.192254 1 Li dyy 7 2.086526 1 Li px - 95 2.011481 6 Li px 9 1.976436 1 Li pz - 97 1.910612 6 Li pz 98 1.900049 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.980908D-01 - MO Center= 6.5D-03, -1.2D+00, -8.7D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.116889 4 H s 32 -2.769590 2 H s - 68 -2.217733 5 Li pz 88 -2.125710 5 Li dzz - 124 2.065622 7 Li px 141 2.005941 7 Li dxx - 65 1.782489 5 Li s 73 1.739001 5 Li s - 123 -1.740347 7 Li s 131 -1.716700 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.128225D-01 - MO Center= 2.8D-01, 1.9D+00, 2.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.858047 6 Li s 102 -3.601328 6 Li s - 53 -2.722020 4 H s 33 -2.703248 2 H s - 29 -2.315844 1 Li dzz 24 -2.301519 1 Li dxx - 52 1.648762 4 H s 32 1.638267 2 H s - 73 1.453978 5 Li s 7 -1.386065 1 Li px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781918D+00 - MO Center= 1.5D+00, -5.6D-01, -2.9D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586831 5 Li s 61 0.437574 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781908D+00 - MO Center= -2.9D+00, -5.8D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586821 7 Li s 119 0.437601 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773216D+00 - MO Center= 1.1D+00, -1.4D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587240 6 Li s 90 0.435377 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749957D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587305 1 Li s 2 0.433585 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.501087D-01 - MO Center= 6.1D-01, 3.8D+00, 6.3D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246806 3 H s 148 0.246464 8 H s - 42 0.189906 3 H s 149 0.188043 8 H s - 40 0.182195 3 H s 147 0.182077 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.889728D-01 - MO Center= 1.3D-02, -1.4D+00, 7.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.299298 2 H s 52 0.290901 4 H s - 94 0.189385 6 Li s 6 0.178628 1 Li s - 31 0.171591 2 H s 51 0.166328 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.614667D-01 - MO Center= 6.8D-02, -1.3D+00, 9.4D-03, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.334036 4 H s 32 0.324940 2 H s - 51 -0.190910 4 H s 31 0.186681 2 H s - 65 -0.151785 5 Li s 123 0.150459 7 Li s - - Vector 8 Occ=0.000000D+00 E=-1.588765D-01 - MO Center= -1.5D+00, -2.2D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.473148 7 Li s 123 0.454557 7 Li s - 69 0.396420 5 Li s 65 0.382104 5 Li s - 102 -0.238118 6 Li s 124 -0.194264 7 Li px - 33 -0.184490 2 H s 98 -0.184132 6 Li s - 68 -0.160915 5 Li pz 14 0.153886 1 Li s - - Vector 9 Occ=0.000000D+00 E=-1.554247D-01 - MO Center= -4.6D-01, -1.6D-01, -1.4D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.563708 5 Li s 131 -0.553510 7 Li s - 65 0.453013 5 Li s 69 0.452639 5 Li s - 127 -0.383806 7 Li s 123 -0.381592 7 Li s - 53 -0.237336 4 H s 68 -0.216527 5 Li pz - 33 0.209063 2 H s 17 0.194617 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.462258D-01 - MO Center= 1.8D+00, -1.3D+00, 1.8D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.674685 6 Li s 102 0.396907 6 Li s - 94 0.322655 6 Li s 6 -0.182429 1 Li s - 14 -0.159047 1 Li s 10 -0.156117 1 Li s - 101 0.150265 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.283501D-01 - MO Center= -7.1D-01, -2.4D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.079060 1 Li s 10 0.695480 1 Li s - 102 -0.387655 6 Li s 33 -0.304557 2 H s - 53 -0.301334 4 H s 131 -0.301083 7 Li s - 73 -0.299112 5 Li s 98 0.219280 6 Li s - 6 0.190575 1 Li s 100 -0.154462 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.172505D-01 - MO Center= -6.3D-01, -7.1D-01, -5.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.296969 1 Li s 130 -0.229889 7 Li pz - 100 0.224274 6 Li py 70 -0.218450 5 Li px - 99 0.162514 6 Li px 129 0.161825 7 Li py - 101 0.158130 6 Li pz 6 0.153471 1 Li s - 71 0.152189 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081982D-01 - MO Center= -7.3D-02, -6.1D-01, -6.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.357797 5 Li s 131 -1.350573 7 Li s - 33 0.629029 2 H s 53 -0.617678 4 H s - 15 -0.530597 1 Li px 17 0.532631 1 Li pz - 101 -0.366620 6 Li pz 99 0.358011 6 Li px - 128 -0.271240 7 Li px 72 0.254903 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.011558D-01 - MO Center= -3.0D-01, -1.3D+00, -3.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.438936 7 Li py 71 0.426788 5 Li py - 101 0.280233 6 Li pz 99 -0.271536 6 Li px - 53 0.229071 4 H s 33 -0.226847 2 H s - 70 -0.213769 5 Li px 130 0.214391 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.529378D-02 - MO Center= 6.5D-01, -5.4D-01, 5.7D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.258241 6 Li s 14 -1.647586 1 Li s - 43 -0.847382 3 H s 100 0.786968 6 Li py - 150 0.734600 8 H s 103 -0.360837 6 Li px - 105 -0.359630 6 Li pz 98 -0.353994 6 Li s - 104 0.306521 6 Li py 15 -0.298079 1 Li px - - Vector 16 Occ=0.000000D+00 E=-8.844577D-02 - MO Center= -1.2D-01, -5.6D-01, -1.8D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.780887 6 Li s 14 -1.319443 1 Li s - 53 -0.747582 4 H s 33 -0.721069 2 H s - 12 -0.488084 1 Li py 72 0.483910 5 Li pz - 128 0.484565 7 Li px 69 0.446659 5 Li s - 127 0.435107 7 Li s 103 -0.415167 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.518152D-02 - MO Center= 4.2D-01, -1.1D+00, 4.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.181266 4 H s 33 1.164986 2 H s - 73 1.065368 5 Li s 131 -1.014369 7 Li s - 99 0.847676 6 Li px 101 -0.839521 6 Li pz - 130 0.463123 7 Li pz 70 -0.439661 5 Li px - 134 0.356420 7 Li pz 76 0.345434 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.433272D-02 - MO Center= 2.9D-01, -6.4D-01, 3.2D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.709698 6 Li s 131 -2.317657 7 Li s - 73 -2.142989 5 Li s 150 1.123455 8 H s - 43 -1.010903 3 H s 127 -0.853497 7 Li s - 69 -0.816204 5 Li s 10 0.754422 1 Li s - 104 0.682044 6 Li py 132 -0.633064 7 Li px - - Vector 19 Occ=0.000000D+00 E=-6.950354D-02 - MO Center= 1.4D+00, 8.4D-01, 1.4D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.343612 1 Li s 102 -6.600934 6 Li s - 131 -1.487914 7 Li s 73 -1.338920 5 Li s - 103 0.928226 6 Li px 105 0.929643 6 Li pz - 150 -0.899538 8 H s 10 0.809570 1 Li s - 98 0.770330 6 Li s 17 0.731561 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.505052D-02 - MO Center= -7.7D-01, 6.6D-01, -7.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.540441 6 Li s 131 -3.945445 7 Li s - 73 -3.836036 5 Li s 43 -1.408911 3 H s - 98 1.212041 6 Li s 15 -1.084981 1 Li px - 17 -1.060032 1 Li pz 150 1.042824 8 H s - 103 -0.894463 6 Li px 105 -0.850604 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.416848D-02 - MO Center= -1.1D-01, -2.4D+00, -6.9D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.295496 1 Li s 131 -3.275968 7 Li s - 73 -3.200674 5 Li s 102 1.877278 6 Li s - 53 -1.519228 4 H s 33 -1.497805 2 H s - 98 1.376045 6 Li s 10 -0.863826 1 Li s - 43 -0.820529 3 H s 132 -0.799768 7 Li px - - Vector 22 Occ=0.000000D+00 E=-5.966570D-02 - MO Center= 4.5D-01, 1.5D-01, 4.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.059713 5 Li s 131 -3.005622 7 Li s - 103 -1.472197 6 Li px 105 1.438619 6 Li pz - 76 1.252065 5 Li pz 132 -1.242903 7 Li px - 101 1.081589 6 Li pz 99 -1.073342 6 Li px - 17 -0.867013 1 Li pz 15 0.825623 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.344822D-02 - MO Center= -1.0D+00, -6.5D-01, -8.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.225080 1 Li s 131 -1.295835 7 Li s - 10 1.161876 1 Li s 73 -1.157415 5 Li s - 102 -0.990663 6 Li s 134 0.867425 7 Li pz - 74 0.856157 5 Li px 98 0.840247 6 Li s - 127 -0.574879 7 Li s 69 -0.545479 5 Li s - - Vector 24 Occ=0.000000D+00 E=-5.177708D-02 - MO Center= 2.4D+00, -7.5D-01, 2.4D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -16.063002 6 Li s 14 14.955824 1 Li s - 103 3.342122 6 Li px 105 3.324533 6 Li pz - 10 3.227379 1 Li s 98 -3.198061 6 Li s - 15 2.299970 1 Li px 17 2.236743 1 Li pz - 43 1.641354 3 H s 150 -1.642675 8 H s - - Vector 25 Occ=0.000000D+00 E=-5.000431D-02 - MO Center= -1.5D+00, 3.8D-01, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.198963 7 Li s 132 1.158749 7 Li px - 76 -1.089711 5 Li pz 73 -0.899089 5 Li s - 105 -0.786100 6 Li pz 128 0.788396 7 Li px - 72 -0.770160 5 Li pz 103 0.748380 6 Li px - 127 0.724781 7 Li s 69 -0.692225 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.730596D-02 - MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.151053 1 Li s 102 -6.810200 6 Li s - 10 2.915467 1 Li s 73 -2.894504 5 Li s - 131 -2.550383 7 Li s 15 1.819516 1 Li px - 16 1.696392 1 Li py 17 1.539854 1 Li pz - 74 1.080119 5 Li px 134 1.074578 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.582443D-02 - MO Center= -1.1D+00, -2.5D+00, -1.2D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.414747 7 Li s 17 2.346281 1 Li pz - 73 2.292475 5 Li s 15 -2.120143 1 Li px - 103 1.042074 6 Li px 105 -0.939630 6 Li pz - 14 0.521490 1 Li s 102 -0.414756 6 Li s - 134 0.401052 7 Li pz 74 -0.347261 5 Li px - - Vector 28 Occ=0.000000D+00 E=-4.280057D-02 - MO Center= 7.2D-01, -1.5D+00, 5.5D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.233395 1 Li pz 15 2.043703 1 Li px - 103 -1.669729 6 Li px 105 1.586911 6 Li pz - 133 -1.064191 7 Li py 75 1.054782 5 Li py - 76 0.995806 5 Li pz 132 -0.952297 7 Li px - 14 -0.557772 1 Li s 73 0.408687 5 Li s - - Vector 29 Occ=0.000000D+00 E=-3.894255D-02 - MO Center= 1.5D-01, -1.1D+00, 1.0D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.666131 1 Li s 73 -7.223999 5 Li s - 131 -6.697772 7 Li s 102 -6.386422 6 Li s - 16 3.991309 1 Li py 104 1.786611 6 Li py - 15 1.758206 1 Li px 17 1.490871 1 Li pz - 133 -1.384153 7 Li py 75 -1.327312 5 Li py - - Vector 30 Occ=0.000000D+00 E=-3.809913D-02 - MO Center= -1.6D+00, -1.8D+00, -1.6D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.677574 1 Li s 73 -9.419696 5 Li s - 131 -8.914051 7 Li s 102 8.076252 6 Li s - 16 3.745997 1 Li py 76 -2.356882 5 Li pz - 132 -2.304996 7 Li px 103 -1.266739 6 Li px - 105 -1.196382 6 Li pz 98 0.985937 6 Li s - - Vector 31 Occ=0.000000D+00 E=-3.178416D-02 - MO Center= 1.1D-01, -1.3D+00, -8.0D-03, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.141605 1 Li s 131 -16.676257 7 Li s - 73 -16.205886 5 Li s 102 -4.790034 6 Li s - 76 -4.642065 5 Li pz 132 -4.644424 7 Li px - 17 4.552438 1 Li pz 15 4.426749 1 Li px - 104 2.892916 6 Li py 10 2.608171 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.071488D-02 - MO Center= -3.0D-01, -2.6D+00, -3.0D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -43.438607 7 Li s 73 42.909982 5 Li s - 17 17.634222 1 Li pz 15 -17.366357 1 Li px - 134 6.068258 7 Li pz 74 -5.817284 5 Li px - 75 -5.235488 5 Li py 133 5.200137 7 Li py - 76 5.159362 5 Li pz 132 -5.131788 7 Li px - - Vector 33 Occ=0.000000D+00 E=-2.753232D-02 - MO Center= -1.2D+00, -1.3D+00, -7.7D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 57.252212 1 Li s 131 -19.761893 7 Li s - 73 -19.147497 5 Li s 102 -17.584244 6 Li s - 134 5.088566 7 Li pz 16 4.949997 1 Li py - 74 4.513627 5 Li px 103 3.274020 6 Li px - 17 3.176634 1 Li pz 15 2.646462 1 Li px - - Vector 34 Occ=0.000000D+00 E=-2.688728D-02 - MO Center= 3.1D-01, -4.9D-01, -2.5D-01, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.844495 5 Li s 15 -5.442625 1 Li px - 17 5.137433 1 Li pz 131 -5.096553 7 Li s - 105 -4.368606 6 Li pz 74 -4.218974 5 Li px - 14 -4.129638 1 Li s 103 3.872611 6 Li px - 134 3.502771 7 Li pz 102 1.325236 6 Li s - - Vector 35 Occ=0.000000D+00 E=-2.546185D-02 - MO Center= 4.6D-02, -2.2D-01, -6.5D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.972250 6 Li s 14 -16.651876 1 Li s - 73 -7.667290 5 Li s 131 -6.433766 7 Li s - 105 -5.551463 6 Li pz 103 -5.417169 6 Li px - 17 -5.049133 1 Li pz 15 -4.837281 1 Li px - 10 -4.674068 1 Li s 127 2.473373 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.382571D-02 - MO Center= 3.7D-01, -1.0D+00, 2.8D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.065519 6 Li s 14 -18.167674 1 Li s - 131 -12.139470 7 Li s 73 -7.810801 5 Li s - 103 -7.204617 6 Li px 105 -6.281759 6 Li pz - 10 5.311377 1 Li s 15 -5.193131 1 Li px - 17 -4.557016 1 Li pz 132 -2.574810 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.331384D-02 - MO Center= -1.8D+00, -1.2D-02, -1.4D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.776072 5 Li s 131 -17.228277 7 Li s - 76 5.430996 5 Li pz 132 -5.025896 7 Li px - 102 -3.810120 6 Li s 17 3.685732 1 Li pz - 105 3.663251 6 Li pz 33 -2.742442 2 H s - 53 2.746193 4 H s 15 -2.604930 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.142420D-02 - MO Center= 2.0D-01, -6.0D-01, 1.5D-01, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.558997 1 Li s 102 -15.687146 6 Li s - 98 -8.100863 6 Li s 131 -5.976283 7 Li s - 73 -4.891010 5 Li s 10 4.788021 1 Li s - 17 3.356466 1 Li pz 16 3.180531 1 Li py - 53 3.157302 4 H s 15 3.084899 1 Li px - - Vector 39 Occ=0.000000D+00 E=-1.578661D-02 - MO Center= -3.7D-01, 5.5D-01, -3.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.425509 5 Li s 131 -21.370223 7 Li s - 15 -10.354566 1 Li px 17 10.337447 1 Li pz - 127 5.559054 7 Li s 69 -5.517332 5 Li s - 74 -4.164597 5 Li px 11 4.141759 1 Li px - 134 4.079515 7 Li pz 13 -3.968587 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.512512D-02 - MO Center= -2.1D+00, -6.2D-01, -2.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.255197 1 Li s 131 -18.133986 7 Li s - 73 -16.834693 5 Li s 102 10.285630 6 Li s - 10 -6.272922 1 Li s 16 4.188453 1 Li py - 76 -3.711577 5 Li pz 132 -3.726379 7 Li px - 134 2.951928 7 Li pz 33 2.903904 2 H s - - Vector 41 Occ=0.000000D+00 E=-1.180203D-02 - MO Center= 5.6D-01, 1.3D+00, 5.5D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.576855 1 Li s 73 -11.060112 5 Li s - 131 -10.633306 7 Li s 102 -7.985946 6 Li s - 98 -5.927830 6 Li s 10 5.353705 1 Li s - 16 4.879823 1 Li py 74 3.311570 5 Li px - 134 3.256804 7 Li pz 99 2.033480 6 Li px - - Vector 42 Occ=0.000000D+00 E=-3.185542D-04 - MO Center= -2.0D-01, -2.0D+00, -5.9D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.036290 6 Li s 73 -7.045574 5 Li s - 131 -6.560224 7 Li s 14 4.869230 1 Li s - 98 -1.974579 6 Li s 33 1.882936 2 H s - 53 1.680068 4 H s 69 -1.650999 5 Li s - 76 -1.647708 5 Li pz 127 -1.645225 7 Li s - - Vector 43 Occ=0.000000D+00 E= 1.682004D-03 - MO Center= 5.0D-01, 3.2D-01, 6.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -20.006518 6 Li s 14 19.011261 1 Li s - 127 4.341663 7 Li s 69 4.144693 5 Li s - 103 3.799054 6 Li px 105 3.816959 6 Li pz - 98 3.142540 6 Li s 33 -2.629856 2 H s - 17 2.385919 1 Li pz 53 -2.334196 4 H s - - Vector 44 Occ=0.000000D+00 E= 4.499886D-03 - MO Center= -2.2D-01, -2.5D+00, -2.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.678707 7 Li s 73 24.531131 5 Li s - 15 -11.581606 1 Li px 17 11.497368 1 Li pz - 53 4.374298 4 H s 33 -4.334829 2 H s - 134 3.292536 7 Li pz 74 -3.260030 5 Li px - 75 -3.093535 5 Li py 133 2.920276 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.030749D-03 - MO Center= -6.8D-01, -2.6D-01, -9.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.072649 1 Li s 102 -9.923874 6 Li s - 131 -4.506565 7 Li s 17 3.179224 1 Li pz - 10 -2.370307 1 Li s 73 -2.306982 5 Li s - 15 2.119355 1 Li px 72 1.642165 5 Li pz - 128 1.565126 7 Li px 103 1.554927 6 Li px - - Vector 46 Occ=0.000000D+00 E= 7.328840D-03 - MO Center= -1.1D+00, -2.2D+00, -1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.288263 7 Li s 73 8.029220 5 Li s - 53 3.209511 4 H s 33 -3.112806 2 H s - 103 -1.842539 6 Li px 15 -1.702746 1 Li px - 105 1.493794 6 Li pz 17 1.443510 1 Li pz - 75 -1.402522 5 Li py 133 1.385098 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.565542D-02 - MO Center= -6.0D-01, -3.8D-01, -6.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.791396 5 Li s 131 -12.379460 7 Li s - 33 -3.619320 2 H s 53 3.504707 4 H s - 15 -3.290077 1 Li px 17 3.102664 1 Li pz - 76 2.338492 5 Li pz 132 -2.250983 7 Li px - 74 -2.052151 5 Li px 134 2.016137 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.737144D-02 - MO Center= 5.9D-01, -1.6D+00, 5.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.660714 6 Li s 73 -17.163869 5 Li s - 131 -16.873735 7 Li s 14 12.092462 1 Li s - 98 -7.979433 6 Li s 76 -4.155795 5 Li pz - 132 -4.113072 7 Li px 103 -3.374443 6 Li px - 105 -3.266428 6 Li pz 16 3.125898 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.361791D-02 - MO Center= -1.0D+00, -1.3D+00, -9.7D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.611670 1 Li s 102 -25.989128 6 Li s - 15 5.323318 1 Li px 17 4.756518 1 Li pz - 103 4.406288 6 Li px 105 4.384689 6 Li pz - 10 -4.294204 1 Li s 98 4.093252 6 Li s - 16 2.634308 1 Li py 11 -1.405988 1 Li px - - Vector 50 Occ=0.000000D+00 E= 2.809095D-02 - MO Center= -8.5D-01, -7.5D-01, -9.8D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -26.683564 7 Li s 73 26.459925 5 Li s - 17 10.867246 1 Li pz 15 -10.364397 1 Li px - 33 4.531409 2 H s 134 4.464891 7 Li pz - 53 -4.343202 4 H s 74 -4.360286 5 Li px - 76 2.964556 5 Li pz 132 -2.962363 7 Li px - - Vector 51 Occ=0.000000D+00 E= 2.944666D-02 - MO Center= 1.5D-01, -9.6D-01, 8.7D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -22.530909 7 Li s 73 21.912638 5 Li s - 17 6.491555 1 Li pz 15 -6.196847 1 Li px - 132 -4.185193 7 Li px 76 4.132053 5 Li pz - 69 -4.067305 5 Li s 127 3.943525 7 Li s - 105 3.562112 6 Li pz 103 -3.402365 6 Li px - - Vector 52 Occ=0.000000D+00 E= 3.091322D-02 - MO Center= -2.4D-01, -4.2D-01, -2.7D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.572748 1 Li s 131 -8.977545 7 Li s - 73 -8.296745 5 Li s 102 -7.547569 6 Li s - 98 5.885860 6 Li s 69 -2.933251 5 Li s - 127 -2.891890 7 Li s 16 2.781196 1 Li py - 10 -2.512083 1 Li s 99 -1.945054 6 Li px - - Vector 53 Occ=0.000000D+00 E= 3.318999D-02 - MO Center= -2.1D-01, -2.1D+00, -3.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.590607 1 Li s 102 -17.742888 6 Li s - 73 -13.316825 5 Li s 131 -12.000384 7 Li s - 53 4.778858 4 H s 33 4.480255 2 H s - 15 3.784333 1 Li px 98 -3.277922 6 Li s - 17 3.253308 1 Li pz 16 2.996340 1 Li py - - Vector 54 Occ=0.000000D+00 E= 4.856913D-02 - MO Center= -6.0D-01, -1.5D+00, -6.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.819081 1 Li s 73 -12.538484 5 Li s - 131 -12.439271 7 Li s 10 -11.101705 1 Li s - 53 -5.301173 4 H s 33 -5.218983 2 H s - 127 5.016508 7 Li s 69 4.988075 5 Li s - 98 4.190200 6 Li s 102 -4.041414 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.765639D-02 - MO Center= -8.4D-01, -1.1D+00, -8.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.017995 1 Li s 73 -7.260679 5 Li s - 131 -6.643430 7 Li s 98 -6.317649 6 Li s - 33 4.160847 2 H s 53 3.935060 4 H s - 102 3.467255 6 Li s 16 2.847383 1 Li py - 10 -2.622804 1 Li s 12 -2.176824 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.383083D-02 - MO Center= -1.1D-01, -5.4D-01, -5.1D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.760084 7 Li s 73 8.244769 5 Li s - 53 5.025234 4 H s 127 4.907171 7 Li s - 69 -4.763775 5 Li s 33 -4.606064 2 H s - 15 -2.494031 1 Li px 17 2.498177 1 Li pz - 134 1.842683 7 Li pz 132 -1.822613 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.620746D-02 - MO Center= -6.0D-01, -1.0D+00, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.995876 1 Li s 33 -6.792113 2 H s - 53 -6.677193 4 H s 13 2.304369 1 Li pz - 11 2.087512 1 Li px 94 1.556270 6 Li s - 12 1.243641 1 Li py 102 1.136694 6 Li s - 69 1.116631 5 Li s 127 0.994663 7 Li s - - Vector 58 Occ=0.000000D+00 E= 8.101680D-02 - MO Center= 4.3D-01, 2.7D+00, 4.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.283290 6 Li s 14 -7.792505 1 Li s - 131 -6.082204 7 Li s 150 -4.862033 8 H s - 43 4.588993 3 H s 73 -3.768704 5 Li s - 53 3.080391 4 H s 33 3.063817 2 H s - 105 -3.070424 6 Li pz 103 -3.044256 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.122406D-02 - MO Center= -5.0D-01, -1.3D+00, -5.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.586987 5 Li s 127 4.988540 7 Li s - 131 -4.297996 7 Li s 69 -4.186039 5 Li s - 11 4.096602 1 Li px 102 -4.097215 6 Li s - 13 -3.459503 1 Li pz 17 3.319045 1 Li pz - 15 -2.686762 1 Li px 130 -1.727193 7 Li pz - - Vector 60 Occ=0.000000D+00 E= 8.908826D-02 - MO Center= -2.2D-02, -5.6D-01, -1.5D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.845480 1 Li s 98 -6.110435 6 Li s - 102 -3.686463 6 Li s 131 -3.673904 7 Li s - 33 3.652693 2 H s 53 3.630169 4 H s - 73 -3.639852 5 Li s 10 3.059634 1 Li s - 127 -2.392922 7 Li s 69 -2.257941 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.099409D-01 - MO Center= -6.1D-01, -7.5D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.423233 2 H s 53 -2.378162 4 H s - 11 1.036390 1 Li px 13 -1.040051 1 Li pz - 52 0.904602 4 H s 32 -0.877155 2 H s - 83 0.545605 5 Li dxx 146 -0.546844 7 Li dzz - 142 0.466232 7 Li dxy 143 -0.457601 7 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.201806D-01 - MO Center= -2.5D-01, -1.1D+00, -1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.965127 1 Li s 53 -2.963156 4 H s - 33 -2.545960 2 H s 11 1.105340 1 Li px - 94 1.110505 6 Li s 98 -1.085689 6 Li s - 14 0.992702 1 Li s 13 0.907708 1 Li pz - 99 0.776346 6 Li px 101 0.714519 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.266774D-01 - MO Center= -2.8D-01, -8.6D-01, -3.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.402853 2 H s 53 -3.075602 4 H s - 13 -1.930626 1 Li pz 11 1.757654 1 Li px - 73 1.645480 5 Li s 131 -1.627070 7 Li s - 69 -1.242008 5 Li s 17 1.149928 1 Li pz - 127 1.149132 7 Li s 15 -1.108819 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.345456D-01 - MO Center= -5.0D-01, -9.7D-01, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.439450 1 Li s 98 -2.942634 6 Li s - 53 2.087644 4 H s 69 -1.849699 5 Li s - 14 1.833677 1 Li s 33 1.829791 2 H s - 127 -1.769116 7 Li s 102 -1.270931 6 Li s - 101 1.045384 6 Li pz 99 1.035985 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.373248D-01 - MO Center= -5.4D-01, -9.2D-01, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.827061 2 H s 53 -3.792909 4 H s - 131 3.358071 7 Li s 73 -3.303470 5 Li s - 127 -1.557050 7 Li s 69 1.482162 5 Li s - 17 -1.416374 1 Li pz 15 1.404998 1 Li px - 143 -0.676069 7 Li dxz 123 -0.669999 7 Li s - - Vector 66 Occ=0.000000D+00 E= 1.529224D-01 - MO Center= -5.5D-01, -7.9D-01, -5.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.701910 6 Li s 10 3.667668 1 Li s - 33 3.105750 2 H s 53 2.964219 4 H s - 127 -1.453618 7 Li s 69 -1.395116 5 Li s - 12 1.117138 1 Li py 84 1.112991 5 Li dxy - 145 1.111375 7 Li dyz 102 1.050418 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.712455D-01 - MO Center= 7.5D-02, -1.1D+00, 2.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.293128 4 H s 33 1.258926 2 H s - 87 -1.026842 5 Li dyz 32 1.016693 2 H s - 142 1.018637 7 Li dxy 52 -0.982018 4 H s - 73 -0.981868 5 Li s 131 0.977746 7 Li s - 116 -0.897174 6 Li dyz 113 0.865657 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.828018D-01 - MO Center= -2.9D-01, -7.1D-01, -2.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.717955 6 Li s 14 -2.867264 1 Li s - 10 2.091908 1 Li s 98 -1.534697 6 Li s - 142 -0.958919 7 Li dxy 87 -0.926137 5 Li dyz - 131 -0.909636 7 Li s 73 -0.889183 5 Li s - 103 -0.831735 6 Li px 105 -0.812395 6 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.068947D-01 - MO Center= 3.1D-02, -1.3D+00, 3.4D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.254732 1 Li s 127 -3.226524 7 Li s - 10 3.203114 1 Li s 69 -3.213672 5 Li s - 53 2.966496 4 H s 33 2.793775 2 H s - 131 -1.446761 7 Li s 114 1.393893 6 Li dxz - 73 -1.355895 5 Li s 72 -1.192636 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.180016D-01 - MO Center= -4.1D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.927379 2 H s 73 -3.385788 5 Li s - 53 -3.325203 4 H s 131 3.103875 7 Li s - 15 1.819747 1 Li px 17 -1.788496 1 Li pz - 9 -1.360195 1 Li pz 7 1.238449 1 Li px - 84 -1.042626 5 Li dxy 145 1.040760 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.211644D-01 - MO Center= 2.5D-01, -1.1D+00, 2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -5.068491 6 Li s 14 4.726695 1 Li s - 131 -2.757612 7 Li s 73 -2.675183 5 Li s - 33 1.937396 2 H s 53 1.917662 4 H s - 69 1.483890 5 Li s 127 1.393266 7 Li s - 101 1.282963 6 Li pz 99 1.265970 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.345681D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.692858 4 H s 33 6.619779 2 H s - 98 -6.553261 6 Li s 14 4.836630 1 Li s - 6 -2.102916 1 Li s 131 -1.654656 7 Li s - 73 -1.644589 5 Li s 101 1.551083 6 Li pz - 99 1.515603 6 Li px 32 1.323785 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.459023D-01 - MO Center= 1.2D-01, -1.0D+00, 5.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.144703 4 H s 69 -2.812411 5 Li s - 127 2.737604 7 Li s 33 -2.704604 2 H s - 131 -2.538832 7 Li s 73 2.234272 5 Li s - 52 1.649118 4 H s 32 -1.507341 2 H s - 72 -1.097515 5 Li pz 128 1.079153 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.566922D-01 - MO Center= -9.2D-01, -1.5D+00, -9.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -1.440919 1 Li dzz 24 1.430171 1 Li dxx - 52 -1.208362 4 H s 32 1.061824 2 H s - 9 -0.566944 1 Li pz 7 0.500869 1 Li px - 127 0.476748 7 Li s 146 -0.478108 7 Li dzz - 83 0.473059 5 Li dxx 69 -0.406763 5 Li s - - Vector 75 Occ=0.000000D+00 E= 2.705147D-01 - MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.982997 1 Li s 102 -4.944475 6 Li s - 33 -2.430416 2 H s 53 -2.364510 4 H s - 98 1.255007 6 Li s 10 1.235679 1 Li s - 113 1.201899 6 Li dxy 25 1.162577 1 Li dxy - 116 1.165058 6 Li dyz 28 1.156236 1 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.749383D-01 - MO Center= 7.9D-02, -8.8D-01, 1.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.610829 6 Li s 32 -4.291208 2 H s - 52 -4.014311 4 H s 14 -3.977040 1 Li s - 33 -3.880443 2 H s 53 -3.714617 4 H s - 73 3.681337 5 Li s 102 -3.686485 6 Li s - 95 -3.216809 6 Li px 97 -3.153308 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.939307D-01 - MO Center= -7.2D-02, -1.1D+00, -4.6D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.874942 1 Li s 102 -11.032895 6 Li s - 10 -6.115185 1 Li s 6 -3.965957 1 Li s - 7 -3.938862 1 Li px 9 -3.793439 1 Li pz - 73 -3.750685 5 Li s 94 3.621522 6 Li s - 97 -3.510334 6 Li pz 98 3.016968 6 Li s - - Vector 78 Occ=0.000000D+00 E= 2.993249D-01 - MO Center= -3.7D-01, -1.1D+00, -3.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 9.172843 7 Li s 73 -8.032646 5 Li s - 53 -5.588655 4 H s 52 -5.424661 4 H s - 32 4.912689 2 H s 33 4.830069 2 H s - 68 3.095785 5 Li pz 95 3.017393 6 Li px - 123 -3.026234 7 Li s 124 -2.989833 7 Li px - - Vector 79 Occ=0.000000D+00 E= 3.279474D-01 - MO Center= -4.4D-01, -5.6D-01, -5.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.025465 6 Li s 73 -4.050950 5 Li s - 131 -3.572596 7 Li s 10 -2.967485 1 Li s - 65 2.903828 5 Li s 123 2.730745 7 Li s - 26 2.511372 1 Li dxz 94 -2.049984 6 Li s - 69 1.871351 5 Li s 95 1.775413 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.406156D-01 - MO Center= -7.5D-01, -1.1D+00, -7.7D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.322990 5 Li s 131 -4.193872 7 Li s - 69 -1.878612 5 Li s 17 1.838680 1 Li pz - 15 -1.809493 1 Li px 127 1.816772 7 Li s - 28 -1.713481 1 Li dyz 25 1.697282 1 Li dxy - 7 1.623451 1 Li px 9 -1.597866 1 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.472900D-01 - MO Center= -2.0D-01, 5.3D-01, -2.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.566084 1 Li s 131 -3.799168 7 Li s - 73 -3.555344 5 Li s 102 -3.514399 6 Li s - 10 -2.885011 1 Li s 6 -2.840296 1 Li s - 98 1.948456 6 Li s 53 -1.612711 4 H s - 127 1.589074 7 Li s 69 1.561135 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.522861D-01 - MO Center= -8.2D-03, 7.2D-01, 5.4D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.072029 6 Li s 10 1.996551 1 Li s - 26 -1.034471 1 Li dxz 149 -1.018863 8 H s - 42 -0.955681 3 H s 33 0.942083 2 H s - 6 0.859371 1 Li s 94 0.781527 6 Li s - 73 0.776961 5 Li s 27 -0.742701 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.554172D-01 - MO Center= -3.1D-01, -2.8D-01, -4.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.145977 5 Li s 131 -10.127095 7 Li s - 33 3.344633 2 H s 53 -3.353354 4 H s - 17 3.319542 1 Li pz 15 -3.256481 1 Li px - 32 2.247597 2 H s 52 -2.227226 4 H s - 65 -2.069717 5 Li s 123 1.982202 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.634767D-01 - MO Center= -7.5D-01, -6.6D-01, -6.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.128063 5 Li s 131 -1.053056 7 Li s - 125 0.959585 7 Li py 67 -0.930431 5 Li py - 126 -0.926587 7 Li pz 66 0.918980 5 Li px - 52 -0.785878 4 H s 121 -0.779281 7 Li py - 7 0.769969 1 Li px 63 0.751983 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.706896D-01 - MO Center= -3.4D-01, -1.9D-01, -4.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.040193 1 Li s 102 -4.118996 6 Li s - 131 -3.526379 7 Li s 73 -3.354400 5 Li s - 53 -2.311490 4 H s 33 -2.207160 2 H s - 6 -1.409535 1 Li s 127 1.117791 7 Li s - 16 1.103159 1 Li py 117 1.070466 6 Li dzz - - Vector 86 Occ=0.000000D+00 E= 3.769097D-01 - MO Center= -3.8D-01, -9.4D-01, -4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.354698 1 Li s 33 2.319785 2 H s - 98 -2.269521 6 Li s 53 2.243165 4 H s - 102 -2.241947 6 Li s 10 1.742204 1 Li s - 131 -1.599733 7 Li s 73 -1.491609 5 Li s - 52 1.210461 4 H s 6 1.182884 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.829634D-01 - MO Center= 1.4D-01, -1.0D+00, 2.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.936033 4 H s 33 1.853020 2 H s - 31 0.604304 2 H s 101 -0.602611 6 Li pz - 51 -0.580847 4 H s 99 0.581445 6 Li px - 13 -0.568840 1 Li pz 11 0.562623 1 Li px - 142 0.543100 7 Li dxy 87 -0.535823 5 Li dyz - - Vector 88 Occ=0.000000D+00 E= 3.869803D-01 - MO Center= -2.2D-01, -9.0D-01, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.931598 1 Li s 73 -4.286690 5 Li s - 131 -4.243816 7 Li s 102 3.135377 6 Li s - 94 -3.022749 6 Li s 98 -2.495276 6 Li s - 117 2.110672 6 Li dzz 112 2.097615 6 Li dxx - 115 2.059734 6 Li dyy 7 -1.516808 1 Li px - - Vector 89 Occ=0.000000D+00 E= 3.939878D-01 - MO Center= 4.9D-01, -1.1D+00, 4.6D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.347202 1 Li s 102 -3.864926 6 Li s - 96 1.460363 6 Li py 92 -1.062953 6 Li py - 100 -1.051342 6 Li py 10 -0.874520 1 Li s - 15 0.878887 1 Li px 17 0.872688 1 Li pz - 65 -0.858179 5 Li s 123 -0.861844 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.046629D-01 - MO Center= -6.2D-01, -9.3D-01, -6.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.949679 1 Li pz 126 1.816745 7 Li pz - 66 -1.800556 5 Li px 33 1.750762 2 H s - 95 1.759326 6 Li px 7 -1.734439 1 Li px - 32 1.719133 2 H s 52 -1.687543 4 H s - 53 -1.693424 4 H s 83 1.645854 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.157953D-01 - MO Center= -5.5D-01, -1.7D+00, -5.5D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.178234 1 Li s 131 -2.357948 7 Li s - 73 -2.306722 5 Li s 26 -2.157301 1 Li dxz - 6 -1.951631 1 Li s 8 -1.044692 1 Li py - 10 -1.042542 1 Li s 114 1.022383 6 Li dxz - 94 0.924912 6 Li s 97 -0.922888 6 Li pz - - Vector 92 Occ=0.000000D+00 E= 4.232104D-01 - MO Center= -2.9D-01, -1.6D+00, -3.2D-01, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.444992 1 Li dxz 7 2.854469 1 Li px - 97 2.821345 6 Li pz 95 2.778658 6 Li px - 9 2.703451 1 Li pz 114 -2.504957 6 Li dxz - 112 -1.960581 6 Li dxx 117 -1.968266 6 Li dzz - 6 1.749025 1 Li s 14 1.262031 1 Li s - - Vector 93 Occ=0.000000D+00 E= 4.485832D-01 - MO Center= -4.2D-01, -1.4D+00, -3.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.997592 4 H s 32 4.741249 2 H s - 14 -3.092875 1 Li s 53 2.887715 4 H s - 33 2.788486 2 H s 124 -2.676096 7 Li px - 68 -2.527685 5 Li pz 102 2.539910 6 Li s - 26 -2.400994 1 Li dxz 141 -2.191090 7 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.589918D-01 - MO Center= -2.9D-01, -1.2D+00, -3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.341351 2 H s 52 -4.961274 4 H s - 9 -4.478475 1 Li pz 7 4.358017 1 Li px - 13 2.203064 1 Li pz 95 2.169228 6 Li px - 11 -2.146025 1 Li px 97 -2.111872 6 Li pz - 69 2.059617 5 Li s 127 -1.984429 7 Li s - - Vector 95 Occ=0.000000D+00 E= 4.646456D-01 - MO Center= 5.1D-01, 3.4D+00, 5.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.192212 1 Li px 9 -1.163531 1 Li pz - 32 1.156608 2 H s 52 -1.129282 4 H s - 95 0.692990 6 Li px 127 0.693308 7 Li s - 69 -0.640574 5 Li s 97 -0.640903 6 Li pz - 66 0.492234 5 Li px 85 0.491882 5 Li dxz - - Vector 96 Occ=0.000000D+00 E= 4.671286D-01 - MO Center= -4.1D-01, -4.1D-01, -3.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.890281 1 Li dzz 24 3.850025 1 Li dxx - 9 2.563186 1 Li pz 6 -2.519872 1 Li s - 10 -2.522604 1 Li s 7 2.479965 1 Li px - 98 2.327152 6 Li s 32 -2.240076 2 H s - 27 2.194365 1 Li dyy 52 -2.155737 4 H s - - Vector 97 Occ=0.000000D+00 E= 4.872758D-01 - MO Center= -1.2D-02, -1.2D+00, -9.6D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.880054 4 H s 32 2.626532 2 H s - 68 2.060157 5 Li pz 88 2.024393 5 Li dzz - 124 -1.922213 7 Li px 141 -1.919649 7 Li dxx - 65 -1.809337 5 Li s 123 1.768950 7 Li s - 73 -1.623754 5 Li s 131 1.571795 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.089947D-01 - MO Center= 3.8D-01, 2.1D+00, 3.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.714154 6 Li s 102 -3.322524 6 Li s - 33 -2.341362 2 H s 53 -2.349852 4 H s - 29 -2.013018 1 Li dzz 24 -1.998691 1 Li dxx - 32 1.802413 2 H s 52 1.766991 4 H s - 94 1.448225 6 Li s 73 1.426596 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.751 0.908 0.753 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.899 0.767 0.872 0.943 0.973 0.952 0.757 0.866 0.661 0.556 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 25 22 23 26 24 27 28 30 29 - overlap 0.654 0.667 0.725 0.709 0.641 0.848 0.768 0.869 0.808 0.769 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.780 0.887 0.745 0.903 0.850 0.881 0.890 0.811 0.837 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.951 0.809 0.849 0.892 0.812 0.957 0.900 0.697 0.734 0.794 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 59 57 58 60 - overlap 0.910 0.770 0.936 0.899 0.882 0.954 0.872 0.778 0.841 0.954 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.968 0.949 0.964 0.970 0.965 0.987 0.989 0.985 0.987 0.981 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.987 0.974 0.938 0.933 0.977 0.980 0.991 0.974 0.841 0.962 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 84 89 89 90 - overlap 0.940 0.880 0.953 0.674 0.735 0.839 0.717 0.569 0.773 0.908 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 99 100 - overlap 0.663 0.665 0.907 0.848 0.851 0.946 0.996 0.992 0.788 0.786 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.995 0.988 0.999 0.999 0.998 0.997 0.964 0.961 1.000 0.993 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 122 120 118 119 123 - overlap 0.995 0.850 0.805 0.875 0.772 0.551 0.668 0.587 0.702 0.606 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 116 124 121 122 126 125 127 128 129 130 - overlap 0.721 0.742 0.822 0.505 0.895 0.812 0.987 0.851 0.848 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.983 0.949 0.981 0.937 0.982 1.000 0.974 0.974 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 0.999 0.996 1.000 0.997 0.999 0.956 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.956 0.997 1.000 0.993 0.993 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.47583879 y = -1.44538932 z = -0.48381484 - - moments of inertia (a.u.) - ------------------ - 520.339122042479 -21.180656150530 173.475599276878 - -21.180656150530 654.301335390551 -19.584170386801 - 173.475599276878 -19.584170386801 512.141838365777 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.364446 4.176575 1.240599 -5.052727 - 1 0 1 0 -1.616234 7.144967 5.789335 -14.550536 - 1 0 0 1 0.396305 4.273465 1.255492 -5.132652 - - 2 2 0 0 2.674776 -84.065620 -61.458876 148.199272 - 2 1 1 0 -0.190189 -15.946065 -11.927694 27.683570 - 2 1 0 1 -15.059047 28.984643 30.109826 -74.153517 - 2 0 2 0 -11.608790 -98.701040 -90.429907 177.522157 - 2 0 1 1 -0.343087 -15.866413 -11.795273 27.318599 - 2 0 0 2 2.980027 -86.145016 -62.799482 151.924524 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.908849 -3.218044 -1.904952 0.000663 -0.000247 0.000751 - 2 h -1.966255 -2.638827 2.256312 -0.000783 0.000029 -0.000275 - 3 h 0.597245 7.277932 0.627491 0.000396 -0.000130 0.000393 - 4 h 2.246851 -2.612540 -1.977115 -0.000431 -0.000126 0.000063 - 5 li 2.746753 -1.050211 -5.545110 0.000076 0.000571 -0.000387 - 6 li 2.074352 -2.587687 2.022107 0.000336 -0.000252 0.000056 - 7 li -5.462001 -1.090360 2.834267 0.000253 0.000330 -0.000091 - 8 h 1.718669 7.261805 1.741726 -0.000511 -0.000175 -0.000509 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.56 | - ---------------------------------------- - | WALL | 0.01 | 4.59 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -29.70780439 -6.8D-05 0.00078 0.00039 0.02690 0.05146 2701.9 - - - Forcing step in negative mode 1 eval=-1.3D+01 grad=-9.6D-04 step= 9.0D-03 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2641.1 - Time prior to 1st pass: 2641.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7078667652 -4.57D+01 3.32D-04 2.86D-05 2644.9 - 1.42D-04 2.31D-05 - d= 0,ls=0.0,diis 2 -29.7078897626 -2.30D-05 4.24D-04 1.08D-05 2648.7 - 4.62D-05 4.53D-06 - d= 0,ls=0.0,diis 3 -29.7077864558 1.03D-04 3.24D-04 4.20D-05 2652.4 - 2.61D-05 1.48D-05 - d= 0,ls=0.0,diis 4 -29.7079121505 -1.26D-04 6.71D-05 2.05D-06 2656.0 - 1.06D-05 1.03D-06 - d= 0,ls=0.0,diis 5 -29.7079167329 -4.58D-06 1.26D-05 1.71D-07 2659.8 - 3.78D-06 8.13D-08 - d= 0,ls=0.0,diis 6 -29.7079169956 -2.63D-07 1.10D-05 4.32D-08 2663.4 - 1.54D-06 1.18D-08 - d= 0,ls=0.0,diis 7 -29.7079170941 -9.85D-08 4.56D-06 5.14D-09 2667.2 - 6.68D-07 8.51D-10 - - - Total DFT energy = -29.707917094119 - One electron energy = -70.823233339317 - Coulomb energy = 30.928913616558 - Exchange-Corr. energy = -5.830726976376 - Nuclear repulsion energy = 16.017129605015 - - Numeric. integr. density = 14.999997046522 - - Total iterative time = 26.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782070D+00 - MO Center= -2.9D+00, -6.3D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587369 7 Li s 119 0.435791 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781781D+00 - MO Center= 1.5D+00, -6.1D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587350 5 Li s 61 0.435796 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774108D+00 - MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587360 6 Li s 90 0.435270 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750465D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588089 1 Li s 2 0.430984 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.490393D-01 - MO Center= 6.3D-01, 3.9D+00, 6.5D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246449 3 H s 148 0.246477 8 H s - 42 0.193507 3 H s 149 0.188512 8 H s - 40 0.182192 3 H s 147 0.182233 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918629D-01 - MO Center= 2.7D-02, -1.3D+00, -3.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.265231 4 H s 32 0.260002 2 H s - 94 0.240442 6 Li s 6 0.197102 1 Li s - 51 0.170598 4 H s 31 0.166760 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.638174D-01 - MO Center= -2.4D-02, -1.3D+00, 6.5D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.324014 2 H s 52 -0.318059 4 H s - 31 0.189286 2 H s 51 -0.186143 4 H s - 123 0.152395 7 Li s 65 -0.150962 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.630204D-01 - MO Center= -1.5D+00, -8.0D-01, -1.5D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.329520 1 Li s 102 -0.287506 6 Li s - 123 0.227339 7 Li s 65 0.225016 5 Li s - 98 -0.208262 6 Li s 6 0.205909 1 Li s - 69 0.169050 5 Li s 127 0.169107 7 Li s - 94 -0.156406 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.455430D-01 - MO Center= -1.4D+00, -4.1D-01, -1.4D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.487203 5 Li s 131 -0.482880 7 Li s - 65 0.314338 5 Li s 69 0.314547 5 Li s - 123 -0.313663 7 Li s 127 -0.311437 7 Li s - 124 0.173367 7 Li px 68 -0.171249 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.318508D-01 - MO Center= 4.9D-01, -5.1D-01, 4.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.779872 6 Li s 14 -0.478802 1 Li s - 69 0.339763 5 Li s 127 0.333953 7 Li s - 10 -0.282374 1 Li s 94 0.256648 6 Li s - 6 -0.253852 1 Li s 98 0.200403 6 Li s - 99 0.155434 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.211526D-01 - MO Center= -1.5D-01, -2.4D+00, -1.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.405565 1 Li s 131 -0.847340 7 Li s - 73 -0.842568 5 Li s 102 0.528836 6 Li s - 98 0.466773 6 Li s 16 0.171479 1 Li py - 76 -0.171646 5 Li pz 132 -0.170146 7 Li px - 100 -0.160844 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.158764D-01 - MO Center= 3.9D-01, -7.3D-01, 3.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.413193 6 Li s 131 -0.656419 7 Li s - 73 -0.602065 5 Li s 10 0.388775 1 Li s - 99 0.296424 6 Li px 101 0.281847 6 Li pz - 94 0.256916 6 Li s 103 -0.188060 6 Li px - 43 -0.185223 3 H s 105 -0.182829 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.124878D-01 - MO Center= 2.5D-01, -5.4D-01, 2.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.963010 5 Li s 131 -1.922131 7 Li s - 17 0.694781 1 Li pz 15 -0.680524 1 Li px - 33 0.433647 2 H s 53 -0.431970 4 H s - 70 0.316303 5 Li px 101 -0.308896 6 Li pz - 130 -0.310075 7 Li pz 76 0.300778 5 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.616840D-02 - MO Center= -6.5D-01, -1.5D+00, -6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.405758 5 Li py 129 -0.404818 7 Li py - 131 -0.211475 7 Li s 73 0.206667 5 Li s - 75 0.186835 5 Li py 133 -0.186255 7 Li py - 17 0.180449 1 Li pz 15 -0.176566 1 Li px - 125 -0.163274 7 Li py 67 0.160618 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.012187D-02 - MO Center= 6.1D-01, -8.0D-01, 6.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.697683 1 Li s 102 -2.384699 6 Li s - 100 -0.627054 6 Li py 43 0.584844 3 H s - 150 -0.559918 8 H s 104 -0.512234 6 Li py - 15 0.456044 1 Li px 17 0.450818 1 Li pz - 103 0.382442 6 Li px 105 0.371939 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.265098D-02 - MO Center= 2.0D-03, -5.9D-01, 9.6D-03, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.673702 7 Li s 73 0.669048 5 Li s - 102 -0.595805 6 Li s 33 -0.546993 2 H s - 53 -0.544259 4 H s 98 -0.526146 6 Li s - 72 0.383703 5 Li pz 128 0.382184 7 Li px - 100 -0.333206 6 Li py 76 0.322163 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.819487D-02 - MO Center= -2.5D-01, -1.8D-01, -2.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.022929 1 Li s 69 -0.793536 5 Li s - 127 -0.787051 7 Li s 33 0.678616 2 H s - 53 0.652033 4 H s 104 0.634173 6 Li py - 12 -0.595614 1 Li py 16 -0.594358 1 Li py - 150 0.514403 8 H s 128 -0.451466 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.623350D-02 - MO Center= 7.5D-01, -9.8D-01, 7.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.529409 4 H s 33 1.501947 2 H s - 101 -0.747889 6 Li pz 99 0.732235 6 Li px - 103 0.619817 6 Li px 105 -0.618643 6 Li pz - 73 -0.594804 5 Li s 131 0.580744 7 Li s - 72 0.492904 5 Li pz 128 -0.470974 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.190895D-02 - MO Center= -2.9D-01, -1.3D+00, -3.3D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.622074 1 Li s 102 -7.261784 6 Li s - 98 1.094596 6 Li s 103 0.985182 6 Li px - 105 0.983565 6 Li pz 15 0.706208 1 Li px - 17 0.680026 1 Li pz 150 -0.667076 8 H s - 10 -0.644085 1 Li s 33 -0.610433 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.060697D-02 - MO Center= -1.3D+00, -2.8D-01, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.112750 1 Li s 73 -4.598562 5 Li s - 131 -4.541781 7 Li s 102 2.397422 6 Li s - 33 -0.990541 2 H s 53 -0.977177 4 H s - 76 -0.830236 5 Li pz 132 -0.813443 7 Li px - 43 -0.804878 3 H s 98 0.781393 6 Li s - - Vector 21 Occ=0.000000D+00 E=-6.789751D-02 - MO Center= 2.9D-01, -2.2D+00, 2.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.254151 6 Li s 98 -1.030429 6 Li s - 14 0.982629 1 Li s 11 0.582537 1 Li px - 150 0.580564 8 H s 13 0.571507 1 Li pz - 69 -0.555125 5 Li s 127 -0.542925 7 Li s - 17 0.527359 1 Li pz 15 0.519371 1 Li px - - Vector 22 Occ=0.000000D+00 E=-6.650879D-02 - MO Center= -1.9D+00, 1.3D+00, -1.8D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.226992 5 Li s 131 -3.228300 7 Li s - 127 1.253165 7 Li s 69 -1.241252 5 Li s - 105 0.486882 6 Li pz 103 -0.473175 6 Li px - 134 0.428072 7 Li pz 74 -0.420968 5 Li px - 76 0.413579 5 Li pz 132 -0.399438 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.278334D-02 - MO Center= -6.1D-01, -2.6D-01, -6.4D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.450738 6 Li pz 103 1.406865 6 Li px - 132 1.055306 7 Li px 74 -1.046166 5 Li px - 76 -1.023102 5 Li pz 131 1.012083 7 Li s - 134 0.995692 7 Li pz 73 -0.923063 5 Li s - 15 -0.785650 1 Li px 17 0.784181 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.107320D-02 - MO Center= -1.0D+00, 5.7D-01, -1.0D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.252766 1 Li s 73 -5.430825 5 Li s - 131 -5.348160 7 Li s 10 2.995751 1 Li s - 102 2.365638 6 Li s 76 -1.620432 5 Li pz - 132 -1.558661 7 Li px 134 1.452521 7 Li pz - 74 1.417558 5 Li px 98 1.026131 6 Li s - - Vector 25 Occ=0.000000D+00 E=-5.823462D-02 - MO Center= -7.2D-01, -1.7D+00, -7.4D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.178103 6 Li s 73 -5.976059 5 Li s - 131 -5.906011 7 Li s 14 5.521854 1 Li s - 15 -1.889488 1 Li px 17 -1.833891 1 Li pz - 134 1.298676 7 Li pz 74 1.280654 5 Li px - 16 0.902717 1 Li py 76 -0.787467 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.458575D-02 - MO Center= 4.8D-01, -3.7D-01, 2.8D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.588211 6 Li s 14 -13.848621 1 Li s - 73 -4.723154 5 Li s 103 -4.416427 6 Li px - 17 -3.874711 1 Li pz 131 -3.798788 7 Li s - 105 -3.710666 6 Li pz 10 -2.854464 1 Li s - 15 -2.694736 1 Li px 98 2.533831 6 Li s - - Vector 27 Occ=0.000000D+00 E=-5.453490D-02 - MO Center= -1.0D+00, -2.9D+00, -7.5D-01, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.360545 6 Li s 15 -3.800019 1 Li px - 131 -3.064163 7 Li s 14 -2.744691 1 Li s - 17 2.617598 1 Li pz 105 -2.444928 6 Li pz - 73 1.495579 5 Li s 134 1.059623 7 Li pz - 101 -0.913399 6 Li pz 74 -0.880519 5 Li px - - Vector 28 Occ=0.000000D+00 E=-5.121602D-02 - MO Center= -9.2D-02, -1.6D+00, -4.3D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -5.788848 1 Li pz 15 5.673966 1 Li px - 73 -5.433800 5 Li s 131 5.299607 7 Li s - 103 -1.739132 6 Li px 105 1.719360 6 Li pz - 133 -1.631252 7 Li py 75 1.614742 5 Li py - 132 -1.117025 7 Li px 76 1.093780 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.730142D-02 - MO Center= -1.3D-01, -1.4D+00, -1.3D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.343353 6 Li s 73 -5.566373 5 Li s - 131 -5.399296 7 Li s 76 -2.026378 5 Li pz - 132 -2.018280 7 Li px 103 -1.831332 6 Li px - 105 -1.808926 6 Li pz 98 1.759273 6 Li s - 104 -1.371435 6 Li py 14 -1.280923 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.427006D-02 - MO Center= -7.6D-01, -1.8D+00, -7.7D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.085654 1 Li s 102 -15.135687 6 Li s - 73 -9.136080 5 Li s 131 -9.177310 7 Li s - 16 5.921784 1 Li py 15 3.883706 1 Li px - 17 3.896773 1 Li pz 103 2.550856 6 Li px - 105 2.499589 6 Li pz 10 2.239159 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.804521D-02 - MO Center= -2.7D-01, -1.3D+00, -1.1D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.124295 1 Li s 102 -8.949237 6 Li s - 16 2.457412 1 Li py 104 -2.327816 6 Li py - 134 2.002603 7 Li pz 74 1.888164 5 Li px - 76 1.766060 5 Li pz 132 1.740820 7 Li px - 131 -1.267518 7 Li s 98 1.257223 6 Li s - - Vector 32 Occ=0.000000D+00 E=-3.648018D-02 - MO Center= -1.6D-01, -1.7D+00, -3.3D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 43.115308 5 Li s 131 -41.974331 7 Li s - 17 18.379255 1 Li pz 15 -18.255449 1 Li px - 74 -6.910599 5 Li px 134 6.716241 7 Li pz - 75 -4.996418 5 Li py 133 4.865415 7 Li py - 76 4.506591 5 Li pz 132 -4.314377 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.446002D-02 - MO Center= -5.4D-01, -1.9D+00, -3.9D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 69.090215 1 Li s 131 -28.733081 7 Li s - 73 -27.050369 5 Li s 102 -12.296144 6 Li s - 16 6.100104 1 Li py 134 5.835004 7 Li pz - 74 5.448492 5 Li px 132 -4.880068 7 Li px - 76 -4.759347 5 Li pz 17 4.468445 1 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.304213D-02 - MO Center= 1.7D+00, -1.3D+00, 1.6D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.983605 5 Li s 131 -5.500318 7 Li s - 15 -4.445215 1 Li px 17 4.418586 1 Li pz - 105 -3.857396 6 Li pz 103 3.715919 6 Li px - 74 -3.395608 5 Li px 134 3.292776 7 Li pz - 53 1.565028 4 H s 33 -1.536112 2 H s - - Vector 35 Occ=0.000000D+00 E=-3.081889D-02 - MO Center= -9.7D-01, -9.6D-01, -7.9D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.383105 6 Li s 14 -32.400540 1 Li s - 15 -7.186087 1 Li px 103 -6.774062 6 Li px - 105 -6.234462 6 Li pz 17 -5.862204 1 Li pz - 131 -4.875221 7 Li s 10 -2.190827 1 Li s - 69 1.967786 5 Li s 127 1.924294 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.978535D-02 - MO Center= -1.6D+00, -9.8D-02, -1.8D+00, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.426109 5 Li s 131 -35.583362 7 Li s - 17 11.203538 1 Li pz 15 -10.441662 1 Li px - 76 7.264233 5 Li pz 132 -7.002915 7 Li px - 105 4.529562 6 Li pz 74 -4.058337 5 Li px - 134 4.064061 7 Li pz 103 -3.768979 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.714120D-02 - MO Center= 5.2D-01, -1.7D-01, 4.9D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.949218 6 Li s 14 -15.625844 1 Li s - 73 -7.061220 5 Li s 131 -6.627066 7 Li s - 10 6.382703 1 Li s 103 -5.297483 6 Li px - 105 -5.224781 6 Li pz 17 -3.615490 1 Li pz - 15 -3.495576 1 Li px 69 -2.718258 5 Li s - - Vector 38 Occ=0.000000D+00 E=-2.343337D-02 - MO Center= 8.3D-01, 1.5D-01, 7.4D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -11.993032 6 Li s 73 10.926408 5 Li s - 131 10.322760 7 Li s 14 -9.254189 1 Li s - 98 -6.650999 6 Li s 10 5.831260 1 Li s - 99 2.964041 6 Li px 101 2.892836 6 Li pz - 76 2.818912 5 Li pz 132 2.699960 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.201130D-02 - MO Center= -5.1D-01, -1.1D+00, -5.7D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.631555 1 Li s 73 -18.929835 5 Li s - 131 -18.726697 7 Li s 102 10.075908 6 Li s - 16 4.954737 1 Li py 33 3.918556 2 H s - 53 3.882444 4 H s 76 -3.826019 5 Li pz - 132 -3.733929 7 Li px 10 -3.585389 1 Li s - - Vector 40 Occ=0.000000D+00 E=-1.701311D-02 - MO Center= -3.7D-01, 8.3D-01, -3.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.345692 7 Li s 73 15.267589 5 Li s - 17 6.892859 1 Li pz 15 -6.761659 1 Li px - 69 -5.932559 5 Li s 127 5.891803 7 Li s - 13 -4.200143 1 Li pz 11 4.110155 1 Li px - 134 3.022857 7 Li pz 74 -2.970891 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.315984D-02 - MO Center= 1.1D+00, 1.7D+00, 1.2D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.795171 1 Li s 102 -20.001503 6 Li s - 10 4.920357 1 Li s 98 -4.840865 6 Li s - 73 -3.747049 5 Li s 131 -3.764608 7 Li s - 103 3.488990 6 Li px 105 3.461144 6 Li pz - 16 3.288941 1 Li py 150 2.282174 8 H s - - Vector 42 Occ=0.000000D+00 E= 3.094565D-03 - MO Center= -8.2D-02, -5.3D-01, -1.7D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.429921 1 Li s 131 -7.700570 7 Li s - 102 -6.720660 6 Li s 73 -4.531210 5 Li s - 127 2.881328 7 Li s 17 2.829919 1 Li pz - 69 2.628270 5 Li s 98 -2.497447 6 Li s - 132 -2.059552 7 Li px 76 -1.856695 5 Li pz - - Vector 43 Occ=0.000000D+00 E= 3.981435D-03 - MO Center= -3.0D-01, -2.2D+00, -3.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.794809 5 Li s 131 -19.409798 7 Li s - 15 -10.428371 1 Li px 17 10.052357 1 Li pz - 53 3.537642 4 H s 33 -3.142937 2 H s - 74 -2.873265 5 Li px 75 -2.842551 5 Li py - 134 2.799595 7 Li pz 133 2.610611 7 Li py - - Vector 44 Occ=0.000000D+00 E= 6.001383D-03 - MO Center= 5.3D-01, -2.3D+00, 5.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.908646 6 Li s 73 -11.812317 5 Li s - 131 -9.686580 7 Li s 98 -5.496907 6 Li s - 14 3.694954 1 Li s 33 3.623733 2 H s - 53 3.390522 4 H s 127 -3.391883 7 Li s - 103 -3.346285 6 Li px 69 -3.238400 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.155894D-02 - MO Center= 1.1D-02, 7.9D-01, 4.8D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.724910 1 Li s 102 -18.865627 6 Li s - 98 5.099425 6 Li s 105 3.615646 6 Li pz - 103 3.596152 6 Li px 10 -3.008903 1 Li s - 15 2.491419 1 Li px 17 2.428307 1 Li pz - 69 2.041475 5 Li s 127 1.982949 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.376335D-02 - MO Center= -1.0D+00, -2.4D+00, -9.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.837163 5 Li s 131 -5.344136 7 Li s - 33 -2.313850 2 H s 53 2.290392 4 H s - 105 2.043239 6 Li pz 103 -1.931899 6 Li px - 11 -1.661270 1 Li px 13 1.663754 1 Li pz - 76 1.283938 5 Li pz 132 -1.196634 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.720309D-02 - MO Center= -2.2D-01, -1.2D+00, -2.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.664587 5 Li s 131 -6.689762 7 Li s - 53 6.192155 4 H s 33 -6.029274 2 H s - 69 -2.709243 5 Li s 127 2.673227 7 Li s - 76 1.556861 5 Li pz 132 -1.563459 7 Li px - 97 1.303991 6 Li pz 95 -1.284260 6 Li px - - Vector 48 Occ=0.000000D+00 E= 1.846080D-02 - MO Center= -9.4D-01, -7.0D-01, -9.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.773185 1 Li s 131 -12.562289 7 Li s - 73 -12.313825 5 Li s 102 -7.479068 6 Li s - 10 -5.506703 1 Li s 16 4.250911 1 Li py - 17 4.228867 1 Li pz 15 4.085410 1 Li px - 76 -3.015368 5 Li pz 132 -2.995336 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.670991D-02 - MO Center= -1.3D-01, -1.5D+00, -1.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.803068 6 Li s 14 -17.504135 1 Li s - 98 -9.019104 6 Li s 10 5.395285 1 Li s - 131 -5.052678 7 Li s 73 -4.991933 5 Li s - 103 -4.173546 6 Li px 105 -4.091689 6 Li pz - 15 -3.344075 1 Li px 17 -3.259337 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.855559D-02 - MO Center= -4.5D-01, -7.6D-01, -3.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.895857 6 Li px 105 1.888744 6 Li pz - 101 -1.846582 6 Li pz 103 -1.803578 6 Li px - 134 -1.570289 7 Li pz 74 1.548527 5 Li px - 15 1.489646 1 Li px 17 -1.465703 1 Li pz - 128 1.458085 7 Li px 72 -1.325948 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.134063D-02 - MO Center= -2.7D-01, -6.0D-01, -3.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.708690 1 Li s 98 4.714563 6 Li s - 73 -4.482546 5 Li s 131 -4.372848 7 Li s - 69 -1.974338 5 Li s 10 -1.873290 1 Li s - 127 -1.862136 7 Li s 100 1.816498 6 Li py - 72 -1.769799 5 Li pz 128 -1.653057 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.945770D-02 - MO Center= -5.0D-01, -6.8D-01, -5.8D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.694602 5 Li s 131 -31.792775 7 Li s - 15 -11.592223 1 Li px 17 11.598036 1 Li pz - 76 4.650036 5 Li pz 69 -4.596329 5 Li s - 127 4.550175 7 Li s 132 -4.477305 7 Li px - 74 -4.330723 5 Li px 134 4.247833 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.133225D-02 - MO Center= -8.2D-01, -2.4D+00, -7.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.552043 1 Li s 131 -14.513870 7 Li s - 73 -12.858866 5 Li s 102 -12.553074 6 Li s - 10 -4.668334 1 Li s 17 3.074461 1 Li pz - 33 2.998602 2 H s 134 2.958234 7 Li pz - 16 2.904027 1 Li py 53 2.802268 4 H s - - Vector 54 Occ=0.000000D+00 E= 4.764452D-02 - MO Center= -1.1D+00, -8.1D-01, -1.1D+00, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.026589 1 Li s 131 -9.075770 7 Li s - 73 -8.660052 5 Li s 10 -7.514683 1 Li s - 102 7.101281 6 Li s 98 -3.897766 6 Li s - 127 3.542479 7 Li s 69 3.431122 5 Li s - 12 -2.982005 1 Li py 16 2.912648 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.501845D-02 - MO Center= 1.9D-01, -1.6D+00, 2.4D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.475435 1 Li s 53 -8.247992 4 H s - 33 -7.785420 2 H s 73 -6.874919 5 Li s - 10 -6.003563 1 Li s 98 5.857740 6 Li s - 131 -5.543657 7 Li s 69 4.651202 5 Li s - 127 4.072487 7 Li s 101 -1.881259 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.550286D-02 - MO Center= -8.3D-02, -7.0D-01, 4.3D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.947352 7 Li s 73 8.534083 5 Li s - 33 -5.404792 2 H s 127 4.426459 7 Li s - 53 4.207815 4 H s 69 -4.030623 5 Li s - 17 2.261449 1 Li pz 15 -2.169106 1 Li px - 132 -2.141808 7 Li px 76 2.066689 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.545389D-02 - MO Center= -8.7D-01, -1.3D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.998508 5 Li s 131 -7.001283 7 Li s - 69 -5.286303 5 Li s 127 5.270911 7 Li s - 13 -4.076783 1 Li pz 11 3.969693 1 Li px - 17 3.618447 1 Li pz 15 -3.546187 1 Li px - 130 -2.002495 7 Li pz 70 1.970784 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.697112D-02 - MO Center= -6.8D-01, -1.3D+00, -7.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.472200 6 Li s 33 7.050291 2 H s - 53 7.071132 4 H s 10 -6.549298 1 Li s - 14 -4.536441 1 Li s 11 -2.811079 1 Li px - 13 -2.705574 1 Li pz 127 -2.201631 7 Li s - 69 -2.181719 5 Li s 73 -1.704403 5 Li s - - Vector 59 Occ=0.000000D+00 E= 8.080147D-02 - MO Center= 5.0D-01, 3.0D+00, 5.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.636520 6 Li s 73 -5.841275 5 Li s - 131 -5.613955 7 Li s 150 -4.587809 8 H s - 43 4.261917 3 H s 14 -2.648469 1 Li s - 149 2.528472 8 H s 42 -2.441762 3 H s - 103 -2.428277 6 Li px 105 -2.419528 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.220710D-02 - MO Center= 1.3D-01, -3.1D-01, 1.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.313534 1 Li s 98 -5.845520 6 Li s - 102 -4.771164 6 Li s 10 3.644698 1 Li s - 73 -2.477420 5 Li s 131 -2.458596 7 Li s - 53 2.234379 4 H s 33 2.220267 2 H s - 43 -2.038187 3 H s 99 2.020920 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.066414D-01 - MO Center= -5.6D-01, -8.2D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.951646 7 Li s 73 1.877423 5 Li s - 53 -1.671988 4 H s 33 1.658999 2 H s - 13 -1.002519 1 Li pz 32 -0.983499 2 H s - 52 0.985190 4 H s 11 0.947094 1 Li px - 15 -0.759706 1 Li px 17 0.760189 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.194891D-01 - MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.810946 1 Li s 33 3.437911 2 H s - 53 3.122870 4 H s 102 -2.022111 6 Li s - 10 -1.214573 1 Li s 127 -1.064809 7 Li s - 69 -1.040711 5 Li s 94 -1.034504 6 Li s - 43 -0.862549 3 H s 98 -0.769299 6 Li s - - Vector 63 Occ=0.000000D+00 E= 1.303178D-01 - MO Center= -1.8D-01, -1.1D+00, -1.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.623969 4 H s 33 4.338725 2 H s - 11 1.514248 1 Li px 13 -1.500771 1 Li pz - 143 0.622400 7 Li dxz 85 -0.601106 5 Li dxz - 97 -0.593352 6 Li pz 68 0.555377 5 Li pz - 95 0.554901 6 Li px 101 -0.556819 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.396606D-01 - MO Center= -8.6D-01, -9.6D-01, -3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.257452 5 Li s 53 4.173925 4 H s - 131 -4.095874 7 Li s 33 -3.442427 2 H s - 69 -2.081502 5 Li s 17 1.902565 1 Li pz - 15 -1.814328 1 Li px 127 1.574311 7 Li s - 11 0.971927 1 Li px 65 -0.901414 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.404993D-01 - MO Center= -2.3D-01, -1.0D+00, -8.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.664687 2 H s 98 -1.970849 6 Li s - 10 1.857401 1 Li s 127 -1.522801 7 Li s - 131 1.147587 7 Li s 102 -1.099723 6 Li s - 6 -0.912998 1 Li s 99 0.854902 6 Li px - 53 0.802057 4 H s 9 -0.754265 1 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.621439D-01 - MO Center= -5.4D-01, -8.5D-01, -5.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.598361 1 Li s 98 -3.309233 6 Li s - 53 2.585054 4 H s 33 2.508018 2 H s - 69 -1.317951 5 Li s 127 -1.290528 7 Li s - 84 1.083182 5 Li dxy 145 1.079691 7 Li dyz - 12 1.010979 1 Li py 94 -0.772035 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.769989D-01 - MO Center= 9.0D-02, -1.0D+00, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.957043 7 Li dxy 33 0.919687 2 H s - 87 -0.923827 5 Li dyz 53 -0.902446 4 H s - 113 0.906438 6 Li dxy 116 -0.905243 6 Li dyz - 84 -0.635011 5 Li dxy 145 0.612240 7 Li dyz - 32 0.604138 2 H s 52 -0.606914 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.893706D-01 - MO Center= -3.1D-01, -7.7D-01, -3.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.262622 6 Li s 14 -4.404267 1 Li s - 10 2.600907 1 Li s 98 -1.783763 6 Li s - 33 0.958163 2 H s 103 -0.921957 6 Li px - 53 0.915965 4 H s 105 -0.918561 6 Li pz - 15 -0.858079 1 Li px 6 -0.848642 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.095728D-01 - MO Center= 8.6D-02, -1.3D+00, 7.4D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.620471 1 Li s 33 3.594096 2 H s - 53 3.547228 4 H s 69 -3.352958 5 Li s - 127 -3.343430 7 Li s 10 2.655521 1 Li s - 73 -1.694985 5 Li s 131 -1.618400 7 Li s - 94 -1.436078 6 Li s 114 1.321221 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.211669D-01 - MO Center= 4.1D-01, -1.2D+00, 4.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.101080 1 Li s 98 -5.931609 6 Li s - 131 -3.391085 7 Li s 53 3.145444 4 H s - 73 -3.148109 5 Li s 33 2.762302 2 H s - 101 1.421133 6 Li pz 99 1.408027 6 Li px - 115 1.103902 6 Li dyy 114 1.091405 6 Li dxz - - Vector 71 Occ=0.000000D+00 E= 2.233373D-01 - MO Center= -4.3D-01, -1.3D+00, -4.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.372006 4 H s 33 3.275006 2 H s - 73 -2.957664 5 Li s 131 2.751746 7 Li s - 15 1.716710 1 Li px 17 -1.698507 1 Li pz - 7 1.102884 1 Li px 9 -1.065778 1 Li pz - 84 -1.051198 5 Li dxy 145 1.048026 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.357503D-01 - MO Center= -3.7D-01, -1.2D+00, -3.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.847714 2 H s 53 6.765674 4 H s - 98 -6.001044 6 Li s 14 3.401359 1 Li s - 6 -2.297621 1 Li s 99 1.419208 6 Li px - 73 -1.365641 5 Li s 101 1.343763 6 Li pz - 131 -1.327455 7 Li s 7 -1.194311 1 Li px - - Vector 73 Occ=0.000000D+00 E= 2.459150D-01 - MO Center= -6.0D-02, -1.3D+00, -7.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.075527 2 H s 53 -2.717996 4 H s - 127 -2.194501 7 Li s 69 2.174799 5 Li s - 32 2.019312 2 H s 52 -1.909508 4 H s - 73 -1.767957 5 Li s 131 1.529955 7 Li s - 124 -1.020114 7 Li px 123 -0.982844 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.528747D-01 - MO Center= -7.7D-01, -1.2D+00, -7.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.160170 1 Li dxx 29 -1.159168 1 Li dzz - 32 0.987321 2 H s 52 -0.969404 4 H s - 69 -0.964557 5 Li s 127 0.948411 7 Li s - 33 -0.745730 2 H s 72 -0.682734 5 Li pz - 128 0.677127 7 Li px 53 0.671718 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.653268D-01 - MO Center= -2.5D-01, -1.3D+00, -2.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.299782 1 Li s 102 -4.920749 6 Li s - 113 1.287775 6 Li dxy 25 1.277408 1 Li dxy - 116 1.276690 6 Li dyz 28 1.268891 1 Li dyz - 73 -1.203291 5 Li s 10 1.196110 1 Li s - 131 -1.198508 7 Li s 53 -1.177838 4 H s - - Vector 76 Occ=0.000000D+00 E= 2.866063D-01 - MO Center= 3.0D-01, -9.6D-01, 2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.861892 6 Li s 102 -4.588238 6 Li s - 52 -4.027610 4 H s 32 -3.910700 2 H s - 53 -3.813859 4 H s 33 -3.758305 2 H s - 131 3.450938 7 Li s 73 3.317066 5 Li s - 95 -3.328673 6 Li px 97 -3.272404 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.999669D-01 - MO Center= -6.1D-02, -1.1D+00, -8.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.212470 1 Li s 102 -10.412993 6 Li s - 10 -6.160064 1 Li s 6 -3.945395 1 Li s - 7 -3.735552 1 Li px 9 -3.656954 1 Li pz - 94 3.580004 6 Li s 98 3.232602 6 Li s - 95 -3.197138 6 Li px 97 -2.987864 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.103843D-01 - MO Center= -1.9D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.727821 5 Li s 131 -6.356162 7 Li s - 33 -5.943466 2 H s 53 5.717648 4 H s - 32 -5.472064 2 H s 52 5.382976 4 H s - 68 -3.065453 5 Li pz 97 3.060322 6 Li pz - 124 3.068227 7 Li px 65 -2.953560 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.371388D-01 - MO Center= -8.1D-01, -1.2D+00, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.026418 7 Li s 73 -2.635968 5 Li s - 28 1.671851 1 Li dyz 25 -1.643613 1 Li dxy - 127 -1.608799 7 Li s 7 -1.553859 1 Li px - 9 1.524077 1 Li pz 52 1.474466 4 H s - 32 -1.436723 2 H s 69 1.418891 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.408103D-01 - MO Center= -2.9D-01, -9.3D-01, -3.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.886587 6 Li s 73 -4.330026 5 Li s - 10 -4.066486 1 Li s 131 -4.076531 7 Li s - 65 2.920902 5 Li s 123 2.877893 7 Li s - 26 2.746451 1 Li dxz 14 2.585946 1 Li s - 69 2.413420 5 Li s 127 2.305650 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.515508D-01 - MO Center= 1.2D-01, 2.0D+00, 1.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.369707 1 Li s 102 -6.487180 6 Li s - 6 -2.672827 1 Li s 98 2.630666 6 Li s - 73 -2.261710 5 Li s 33 -2.171448 2 H s - 131 -2.143873 7 Li s 53 -2.097051 4 H s - 10 -1.741506 1 Li s 94 1.628229 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.641981D-01 - MO Center= -5.3D-01, -8.1D-02, -5.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 2.034212 5 Li s 123 2.008490 7 Li s - 6 1.282865 1 Li s 53 1.183166 4 H s - 33 1.079016 2 H s 98 -1.037561 6 Li s - 102 0.990701 6 Li s 86 -0.962413 5 Li dyy - 10 0.952857 1 Li s 144 -0.936222 7 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.778048D-01 - MO Center= -3.5D-01, -4.4D-01, -3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.579551 5 Li s 131 -10.444395 7 Li s - 15 -3.429262 1 Li px 17 3.430311 1 Li pz - 123 2.925369 7 Li s 65 -2.847586 5 Li s - 33 2.458058 2 H s 53 -2.409179 4 H s - 76 1.690054 5 Li pz 132 -1.647401 7 Li px - - Vector 84 Occ=0.000000D+00 E= 3.853931D-01 - MO Center= -4.2D-01, -9.9D-01, 3.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.845941 1 Li s 73 -4.063316 5 Li s - 131 -3.075182 7 Li s 102 -2.630167 6 Li s - 94 -1.710945 6 Li s 98 -1.500911 6 Li s - 32 1.134349 2 H s 65 1.088846 5 Li s - 16 1.058746 1 Li py 112 0.996571 6 Li dxx - - Vector 85 Occ=0.000000D+00 E= 3.858162D-01 - MO Center= 3.1D-01, -1.0D+00, -3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.004102 1 Li s 131 -3.200937 7 Li s - 53 -1.550431 4 H s 102 -1.240558 6 Li s - 33 1.219825 2 H s 94 -0.925075 6 Li s - 123 0.851255 7 Li s 66 -0.841639 5 Li px - 117 0.842331 6 Li dzz 17 0.818473 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.929933D-01 - MO Center= -1.8D-01, -1.1D+00, -3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.237933 6 Li s 73 -2.624711 5 Li s - 33 -2.496061 2 H s 94 -2.465184 6 Li s - 131 -2.451646 7 Li s 53 -2.392286 4 H s - 14 2.172958 1 Li s 112 2.122474 6 Li dxx - 117 2.074784 6 Li dzz 115 1.957541 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.955974D-01 - MO Center= -3.2D-01, -4.7D-01, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 -1.055360 7 Li pz 66 0.984652 5 Li px - 7 0.891338 1 Li px 97 0.780765 6 Li pz - 9 -0.773364 1 Li pz 83 -0.725312 5 Li dxx - 131 0.719141 7 Li s 146 0.710104 7 Li dzz - 25 0.683874 1 Li dxy 28 -0.680489 1 Li dyz - - Vector 88 Occ=0.000000D+00 E= 3.974148D-01 - MO Center= 6.1D-02, -2.7D-01, 1.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.064401 1 Li s 33 1.885429 2 H s - 53 1.872006 4 H s 98 -1.517986 6 Li s - 102 -1.422554 6 Li s 131 -1.269422 7 Li s - 94 -1.257367 6 Li s 73 -1.157233 5 Li s - 96 1.064964 6 Li py 126 -0.761945 7 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.044115D-01 - MO Center= -6.2D-02, -1.1D+00, -8.8D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.381369 1 Li s 102 -3.545097 6 Li s - 6 -2.094592 1 Li s 10 -1.634483 1 Li s - 33 -1.636135 2 H s 53 -1.615385 4 H s - 95 -1.536933 6 Li px 26 -1.509573 1 Li dxz - 97 -1.508913 6 Li pz 7 -1.500142 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.216977D-01 - MO Center= -7.9D-01, -1.0D+00, -7.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.162408 4 H s 33 2.142332 2 H s - 7 -1.760164 1 Li px 9 1.651085 1 Li pz - 97 -1.612989 6 Li pz 52 -1.567100 4 H s - 66 -1.562154 5 Li px 126 1.566848 7 Li pz - 146 -1.530608 7 Li dzz 83 1.514077 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.258974D-01 - MO Center= 1.1D-01, -1.3D+00, 2.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.596495 1 Li dxz 95 2.611514 6 Li px - 97 2.457318 6 Li pz 9 2.400355 1 Li pz - 6 2.334201 1 Li s 114 -2.303685 6 Li dxz - 7 2.289530 1 Li px 14 -2.114700 1 Li s - 112 -2.025526 6 Li dxx 117 -1.929544 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.441375D-01 - MO Center= -8.6D-01, -1.8D+00, -8.5D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.328195 1 Li s 131 -2.068809 7 Li s - 73 -2.050569 5 Li s 8 -1.743279 1 Li py - 26 1.379994 1 Li dxz 32 -1.338675 2 H s - 52 -1.291229 4 H s 4 1.189269 1 Li py - 9 1.171886 1 Li pz 7 1.140884 1 Li px - - Vector 93 Occ=0.000000D+00 E= 4.625172D-01 - MO Center= -4.0D-01, -1.3D+00, -4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.386817 2 H s 52 5.097057 4 H s - 33 3.343531 2 H s 53 3.186326 4 H s - 98 -2.871323 6 Li s 68 -2.511604 5 Li pz - 124 -2.414928 7 Li px 102 2.292355 6 Li s - 88 -2.192351 5 Li dzz 26 -2.111188 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.644785D-01 - MO Center= 5.2D-01, 3.5D+00, 5.4D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.224697 7 Li s 69 1.213947 5 Li s - 52 -0.758483 4 H s 32 0.667234 2 H s - 131 0.568366 7 Li s 73 -0.543242 5 Li s - 13 0.497915 1 Li pz 11 -0.495400 1 Li px - 123 -0.494209 7 Li s 128 -0.489901 7 Li px - - Vector 95 Occ=0.000000D+00 E= 4.691955D-01 - MO Center= -3.4D-01, -1.4D+00, -4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -5.769650 4 H s 32 5.344062 2 H s - 7 4.614562 1 Li px 9 -4.506932 1 Li pz - 97 -2.211950 6 Li pz 95 2.173242 6 Li px - 11 -2.063959 1 Li px 13 2.045154 1 Li pz - 25 1.677116 1 Li dxy 28 -1.665519 1 Li dyz - - Vector 96 Occ=0.000000D+00 E= 4.767379D-01 - MO Center= -4.8D-01, -5.6D-01, -4.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.918220 1 Li dzz 24 3.883253 1 Li dxx - 6 -2.728360 1 Li s 10 -2.429357 1 Li s - 27 2.211035 1 Li dyy 9 2.148046 1 Li pz - 7 2.077310 1 Li px 97 1.979943 6 Li pz - 95 1.946078 6 Li px 98 1.900419 6 Li s - - Vector 97 Occ=0.000000D+00 E= 4.991785D-01 - MO Center= -5.5D-02, -1.2D+00, -1.2D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.459057 2 H s 52 -2.291593 4 H s - 124 -2.175985 7 Li px 141 -2.150051 7 Li dxx - 68 2.121941 5 Li pz 88 2.101229 5 Li dzz - 123 1.959306 7 Li s 65 -1.927908 5 Li s - 73 -1.797884 5 Li s 131 1.795933 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.119030D-01 - MO Center= 3.3D-01, 2.1D+00, 3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.964554 6 Li s 98 3.832413 6 Li s - 33 -2.526331 2 H s 53 -2.537268 4 H s - 24 -2.241809 1 Li dxx 29 -2.248740 1 Li dzz - 32 1.590585 2 H s 52 1.574581 4 H s - 73 1.479660 5 Li s 7 -1.428752 1 Li px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781783D+00 - MO Center= -2.9D+00, -6.3D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586856 7 Li s 119 0.437608 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781498D+00 - MO Center= 1.5D+00, -6.1D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586848 5 Li s 61 0.437614 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773829D+00 - MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587247 6 Li s 90 0.435347 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750275D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587317 1 Li s 2 0.433565 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.490549D-01 - MO Center= 6.3D-01, 3.9D+00, 6.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246863 3 H s 148 0.246583 8 H s - 42 0.190270 3 H s 149 0.187779 8 H s - 40 0.182056 3 H s 147 0.181917 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.891164D-01 - MO Center= 6.4D-02, -1.4D+00, 3.2D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.300564 4 H s 32 0.294243 2 H s - 94 0.189033 6 Li s 6 0.178121 1 Li s - 51 0.170987 4 H s 31 0.166862 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.618765D-01 - MO Center= 1.4D-02, -1.3D+00, 4.6D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.335286 2 H s 52 -0.328430 4 H s - 31 0.190286 2 H s 51 -0.187077 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.585950D-01 - MO Center= -8.9D-01, -2.9D-01, -1.1D+00, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.453476 5 Li s 127 0.432383 7 Li s - 65 0.426102 5 Li s 123 0.409194 7 Li s - 102 -0.233933 6 Li s 68 -0.183121 5 Li pz - 98 -0.181411 6 Li s 53 -0.178115 4 H s - 124 -0.174825 7 Li px 33 -0.167459 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.552557D-01 - MO Center= -1.0D+00, -2.4D-01, -7.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.566494 5 Li s 131 -0.568238 7 Li s - 127 -0.432392 7 Li s 123 -0.425479 7 Li s - 69 0.418259 5 Li s 65 0.407889 5 Li s - 33 0.231365 2 H s 53 -0.226878 4 H s - 124 0.206181 7 Li px 68 -0.199144 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.464470D-01 - MO Center= 1.8D+00, -1.2D+00, 1.8D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.668953 6 Li s 102 0.396731 6 Li s - 94 0.325717 6 Li s 6 -0.182412 1 Li s - 14 -0.172249 1 Li s 10 -0.157503 1 Li s - 99 0.153360 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.282838D-01 - MO Center= -6.7D-01, -2.5D+00, -6.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.047120 1 Li s 10 0.695175 1 Li s - 102 -0.375850 6 Li s 33 -0.296282 2 H s - 53 -0.295026 4 H s 73 -0.291318 5 Li s - 131 -0.289243 7 Li s 98 0.216232 6 Li s - 6 0.186602 1 Li s 100 -0.158621 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.176236D-01 - MO Center= -5.8D-01, -7.3D-01, -6.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.360780 1 Li s 100 0.227164 6 Li py - 70 -0.220430 5 Li px 130 -0.216210 7 Li pz - 99 0.161561 6 Li px 101 0.159126 6 Li pz - 14 0.156663 1 Li s 71 0.155213 5 Li py - 6 0.152381 1 Li s 129 0.151518 7 Li py - - Vector 13 Occ=0.000000D+00 E=-1.083069D-01 - MO Center= -5.5D-02, -6.5D-01, -5.6D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.279521 5 Li s 131 -1.281026 7 Li s - 53 -0.635768 4 H s 33 0.628370 2 H s - 17 0.521004 1 Li pz 15 -0.510609 1 Li px - 101 -0.376723 6 Li pz 99 0.365610 6 Li px - 72 0.256284 5 Li pz 128 -0.254140 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.013950D-01 - MO Center= -3.3D-01, -1.3D+00, -3.1D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.432066 5 Li py 129 -0.432004 7 Li py - 99 -0.266725 6 Li px 101 0.264412 6 Li pz - 70 -0.212255 5 Li px 130 0.212097 7 Li pz - 33 -0.202614 2 H s 53 0.190495 4 H s - - Vector 15 Occ=0.000000D+00 E=-9.487989D-02 - MO Center= 6.1D-01, -5.6D-01, 6.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.222803 6 Li s 14 -1.643889 1 Li s - 43 -0.848828 3 H s 100 0.800335 6 Li py - 150 0.733101 8 H s 98 -0.388556 6 Li s - 103 -0.358134 6 Li px 105 -0.348582 6 Li pz - 12 -0.302980 1 Li py 104 0.300000 6 Li py - - Vector 16 Occ=0.000000D+00 E=-8.854857D-02 - MO Center= -1.6D-01, -5.7D-01, -1.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.802856 6 Li s 14 -1.322169 1 Li s - 33 -0.776674 2 H s 53 -0.766650 4 H s - 72 0.492410 5 Li pz 128 0.490333 7 Li px - 12 -0.468114 1 Li py 69 0.460013 5 Li s - 127 0.457851 7 Li s 103 -0.420795 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.532423D-02 - MO Center= 4.1D-01, -1.1D+00, 3.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.193205 4 H s 33 1.179649 2 H s - 73 1.103708 5 Li s 131 -0.978403 7 Li s - 101 -0.845597 6 Li pz 99 0.837424 6 Li px - 130 0.451668 7 Li pz 70 -0.447612 5 Li px - 74 -0.345662 5 Li px 76 0.346491 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.436848D-02 - MO Center= 2.7D-01, -6.5D-01, 3.0D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.725076 6 Li s 131 -2.304052 7 Li s - 73 -2.276284 5 Li s 150 1.097838 8 H s - 43 -0.998010 3 H s 69 -0.816589 5 Li s - 127 -0.802113 7 Li s 14 0.735186 1 Li s - 10 0.703676 1 Li s 104 0.669352 6 Li py - - Vector 19 Occ=0.000000D+00 E=-6.958628D-02 - MO Center= 1.6D+00, 7.3D-01, 1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.838253 1 Li s 102 -6.833921 6 Li s - 73 -1.077517 5 Li s 131 -0.995853 7 Li s - 103 0.954157 6 Li px 105 0.941358 6 Li pz - 150 -0.937934 8 H s 10 0.780513 1 Li s - 98 0.764009 6 Li s 15 0.739608 1 Li px - - Vector 20 Occ=0.000000D+00 E=-6.529893D-02 - MO Center= -8.7D-01, -3.9D-01, -8.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.293446 6 Li s 73 -2.587797 5 Li s - 131 -2.477390 7 Li s 14 -2.129815 1 Li s - 15 -1.239115 1 Li px 17 -1.205526 1 Li pz - 43 -1.096338 3 H s 98 0.867187 6 Li s - 150 0.807269 8 H s 105 -0.678742 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.405614D-02 - MO Center= 7.0D-02, -1.3D+00, 3.2D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.188489 1 Li s 73 -4.243582 5 Li s - 131 -4.187665 7 Li s 102 3.675886 6 Li s - 98 1.703057 6 Li s 33 -1.517975 2 H s - 53 -1.508975 4 H s 43 -1.178740 3 H s - 76 -0.975597 5 Li pz 132 -0.959398 7 Li px - - Vector 22 Occ=0.000000D+00 E=-5.938133D-02 - MO Center= 4.4D-01, 1.2D-01, 4.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.068689 7 Li s 73 2.963903 5 Li s - 105 1.489635 6 Li pz 103 -1.451041 6 Li px - 132 -1.252418 7 Li px 76 1.230984 5 Li pz - 101 1.110975 6 Li pz 99 -1.083300 6 Li px - 17 -0.858537 1 Li pz 15 0.830819 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.347917D-02 - MO Center= -1.0D+00, -7.6D-01, -9.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.289683 1 Li s 102 -1.066998 6 Li s - 10 1.047044 1 Li s 98 0.865107 6 Li s - 134 0.772217 7 Li pz 74 0.767686 5 Li px - 73 -0.743827 5 Li s 131 -0.687602 7 Li s - 69 -0.533467 5 Li s 127 -0.529714 7 Li s - - Vector 24 Occ=0.000000D+00 E=-5.162116D-02 - MO Center= 2.4D+00, -6.6D-01, 2.4D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.325798 6 Li s 14 -14.803894 1 Li s - 103 -3.419222 6 Li px 105 -3.329527 6 Li pz - 10 -3.259704 1 Li s 98 3.187897 6 Li s - 15 -2.245298 1 Li px 17 -2.248332 1 Li pz - 43 -1.688878 3 H s 150 1.684139 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.977302D-02 - MO Center= -1.5D+00, 2.9D-01, -1.6D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.326563 5 Li s 131 -1.214170 7 Li s - 76 1.191381 5 Li pz 132 -1.154687 7 Li px - 103 -0.833784 6 Li px 105 0.800573 6 Li pz - 72 0.794429 5 Li pz 128 -0.784319 7 Li px - 69 0.748362 5 Li s 127 -0.731515 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.736291D-02 - MO Center= -2.0D+00, -2.1D+00, -2.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.589677 1 Li s 102 -5.997668 6 Li s - 131 -2.933167 7 Li s 10 2.862980 1 Li s - 73 -2.797387 5 Li s 16 1.728515 1 Li py - 17 1.580162 1 Li pz 15 1.469883 1 Li px - 134 1.122408 7 Li pz 74 1.105429 5 Li px - - Vector 27 Occ=0.000000D+00 E=-4.576259D-02 - MO Center= -1.1D+00, -2.5D+00, -1.0D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.983929 1 Li px 17 -1.927588 1 Li pz - 131 1.602167 7 Li s 73 -1.563261 5 Li s - 105 1.120229 6 Li pz 103 -0.998417 6 Li px - 75 -0.414350 5 Li py 133 0.402461 7 Li py - 102 -0.305240 6 Li s 74 0.298495 5 Li px - - Vector 28 Occ=0.000000D+00 E=-4.283359D-02 - MO Center= 6.2D-01, -1.4D+00, 6.6D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -2.168457 1 Li pz 15 2.126413 1 Li px - 103 -1.703687 6 Li px 105 1.684608 6 Li pz - 133 -1.061445 7 Li py 75 1.050867 5 Li py - 132 -0.988898 7 Li px 76 0.950192 5 Li pz - 131 -0.484467 7 Li s 101 -0.363303 6 Li pz - - Vector 29 Occ=0.000000D+00 E=-3.864179D-02 - MO Center= 1.2D-01, -1.0D+00, 1.1D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.942623 1 Li s 102 -7.381181 6 Li s - 73 -7.109687 5 Li s 131 -7.131634 7 Li s - 16 4.098761 1 Li py 104 1.816248 6 Li py - 17 1.745653 1 Li pz 15 1.711125 1 Li px - 75 -1.390074 5 Li py 103 1.395153 6 Li px - - Vector 30 Occ=0.000000D+00 E=-3.793791D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.877137 1 Li s 131 -9.012025 7 Li s - 73 -8.919393 5 Li s 102 8.453804 6 Li s - 16 3.625546 1 Li py 76 -2.316473 5 Li pz - 132 -2.307736 7 Li px 103 -1.261996 6 Li px - 105 -1.266319 6 Li pz 104 -1.048802 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.192941D-02 - MO Center= -3.7D-02, -1.3D+00, 5.0D-02, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.824346 1 Li s 73 -16.565462 5 Li s - 131 -15.918696 7 Li s 102 -6.858300 6 Li s - 15 4.943008 1 Li px 76 -4.624565 5 Li pz - 17 4.584676 1 Li pz 132 -4.558114 7 Li px - 10 2.917954 1 Li s 104 2.841477 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.004192D-02 - MO Center= -3.1D-01, -2.7D+00, -3.6D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 44.351304 5 Li s 131 -44.010928 7 Li s - 17 18.232202 1 Li pz 15 -18.027775 1 Li px - 74 -6.077501 5 Li px 134 6.077185 7 Li pz - 76 5.351582 5 Li pz 132 -5.305189 7 Li px - 75 -5.220588 5 Li py 133 5.146696 7 Li py - - Vector 33 Occ=0.000000D+00 E=-2.771045D-02 - MO Center= -9.9D-01, -1.4D+00, -1.0D+00, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 57.560263 1 Li s 102 -23.470825 6 Li s - 73 -16.736939 5 Li s 131 -16.712737 7 Li s - 16 4.499129 1 Li py 74 4.201335 5 Li px - 134 4.144731 7 Li pz 105 4.032118 6 Li pz - 103 3.998983 6 Li px 15 3.725059 1 Li px - - Vector 34 Occ=0.000000D+00 E=-2.686399D-02 - MO Center= -6.5D-02, -4.6D-01, 7.9D-02, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.999219 7 Li s 73 -7.242111 5 Li s - 17 -5.900083 1 Li pz 15 5.779274 1 Li px - 105 4.148955 6 Li pz 134 -4.113980 7 Li pz - 103 -4.069670 6 Li px 74 3.955857 5 Li px - 127 1.145166 7 Li s 69 -1.131700 5 Li s - - Vector 35 Occ=0.000000D+00 E=-2.593246D-02 - MO Center= -2.6D-01, 5.3D-02, -1.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.968427 6 Li s 131 -10.772173 7 Li s - 73 -9.378014 5 Li s 10 -5.119874 1 Li s - 14 3.572791 1 Li s 103 -3.132867 6 Li px - 15 -3.004629 1 Li px 134 2.925604 7 Li pz - 105 -2.872084 6 Li pz 74 2.752155 5 Li px - - Vector 36 Occ=0.000000D+00 E=-2.429883D-02 - MO Center= -3.4D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 45.128067 6 Li s 14 -22.524996 1 Li s - 73 -12.134822 5 Li s 131 -10.641582 7 Li s - 103 -7.678492 6 Li px 105 -7.635150 6 Li pz - 17 -6.252361 1 Li pz 15 -5.850009 1 Li px - 10 3.173832 1 Li s 76 -2.583645 5 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.338721D-02 - MO Center= -1.5D+00, -1.3D-01, -1.7D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.292633 5 Li s 131 -18.062278 7 Li s - 76 5.306497 5 Li pz 132 -5.172583 7 Li px - 105 3.084556 6 Li pz 17 3.033639 1 Li pz - 103 -2.995086 6 Li px 15 -2.976731 1 Li px - 53 2.823460 4 H s 33 -2.759502 2 H s - - Vector 38 Occ=0.000000D+00 E=-2.211601D-02 - MO Center= 1.1D+00, -6.4D-01, 1.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.324807 1 Li s 98 -8.273627 6 Li s - 131 -6.749663 7 Li s 73 -6.474684 5 Li s - 102 -6.177323 6 Li s 10 5.769379 1 Li s - 16 2.994155 1 Li py 99 2.977502 6 Li px - 101 2.884851 6 Li pz 33 2.851329 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.546260D-02 - MO Center= -3.8D-01, 5.3D-01, -3.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.324957 5 Li s 131 -19.936520 7 Li s - 15 -10.344519 1 Li px 17 10.053024 1 Li pz - 127 5.643301 7 Li s 69 -5.431296 5 Li s - 74 -4.382833 5 Li px 11 4.194235 1 Li px - 13 -3.922422 1 Li pz 134 3.855432 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.526369D-02 - MO Center= -2.1D+00, -7.0D-01, -2.1D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.656370 1 Li s 131 -20.707668 7 Li s - 73 -17.223560 5 Li s 102 7.958121 6 Li s - 10 -5.590514 1 Li s 16 4.895824 1 Li py - 132 -4.045081 7 Li px 76 -3.721267 5 Li pz - 134 3.604085 7 Li pz 53 3.190541 4 H s - - Vector 41 Occ=0.000000D+00 E=-1.166325D-02 - MO Center= 4.4D-01, 1.1D+00, 4.5D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.135804 1 Li s 73 -8.262091 5 Li s - 131 -8.208021 7 Li s 102 -6.696109 6 Li s - 98 -6.012372 6 Li s 10 5.581258 1 Li s - 16 4.080915 1 Li py 74 2.801778 5 Li px - 134 2.793603 7 Li pz 99 1.965728 6 Li px - - Vector 42 Occ=0.000000D+00 E=-7.596810D-04 - MO Center= -1.1D-01, -1.9D+00, -2.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.113930 6 Li s 131 -6.224092 7 Li s - 14 5.781910 1 Li s 73 -5.739756 5 Li s - 53 1.593996 4 H s 76 -1.477146 5 Li pz - 132 -1.482817 7 Li px 33 1.368195 2 H s - 98 -1.326076 6 Li s 12 1.015357 1 Li py - - Vector 43 Occ=0.000000D+00 E= 2.177491D-03 - MO Center= 8.0D-01, 1.6D-01, 7.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.304467 6 Li s 14 -20.749995 1 Li s - 103 -4.356472 6 Li px 69 -4.328888 5 Li s - 105 -4.276214 6 Li pz 127 -4.204426 7 Li s - 98 -3.026537 6 Li s 53 2.776585 4 H s - 33 2.613774 2 H s 15 -2.444041 1 Li px - - Vector 44 Occ=0.000000D+00 E= 4.647905D-03 - MO Center= -1.9D-01, -2.5D+00, -2.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.550898 5 Li s 131 -25.088447 7 Li s - 17 12.064529 1 Li pz 15 -11.785749 1 Li px - 33 -4.695120 2 H s 53 4.659405 4 H s - 74 -3.412118 5 Li px 134 3.419747 7 Li pz - 133 3.063170 7 Li py 75 -3.041415 5 Li py - - Vector 45 Occ=0.000000D+00 E= 7.004911D-03 - MO Center= -9.3D-01, -2.4D-01, -7.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.379655 1 Li s 102 -10.117324 6 Li s - 73 -3.156230 5 Li s 15 2.844389 1 Li px - 10 -2.434714 1 Li s 17 2.275045 1 Li pz - 131 -1.779514 7 Li s 128 1.698940 7 Li px - 72 1.622590 5 Li pz 103 1.621743 6 Li px - - Vector 46 Occ=0.000000D+00 E= 7.456046D-03 - MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.071505 5 Li s 131 -6.921472 7 Li s - 33 -3.009214 2 H s 53 2.962461 4 H s - 105 1.938595 6 Li pz 103 -1.532543 6 Li px - 127 1.286018 7 Li s 133 1.229550 7 Li py - 76 1.171658 5 Li pz 132 -1.175472 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.576020D-02 - MO Center= -6.6D-01, -3.7D-01, -6.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.578558 7 Li s 73 12.335770 5 Li s - 53 3.511321 4 H s 33 -3.373116 2 H s - 17 3.298388 1 Li pz 15 -3.230394 1 Li px - 132 -2.265629 7 Li px 76 2.230169 5 Li pz - 134 2.058494 7 Li pz 74 -1.993963 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.736757D-02 - MO Center= 5.8D-01, -1.6D+00, 5.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.575320 6 Li s 73 -17.433105 5 Li s - 131 -17.380693 7 Li s 14 12.948521 1 Li s - 98 -7.804401 6 Li s 76 -4.268104 5 Li pz - 132 -4.223846 7 Li px 103 -3.303956 6 Li px - 105 -3.274118 6 Li pz 16 3.119887 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.369780D-02 - MO Center= -9.8D-01, -1.3D+00, -9.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.692068 1 Li s 102 -27.436748 6 Li s - 17 5.218801 1 Li pz 15 5.187637 1 Li px - 103 4.649877 6 Li px 105 4.586302 6 Li pz - 10 -4.489332 1 Li s 98 4.311708 6 Li s - 16 2.873850 1 Li py 69 -1.334036 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.845977D-02 - MO Center= -9.2D-01, -7.9D-01, -8.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.224434 7 Li s 73 24.969739 5 Li s - 17 10.535722 1 Li pz 15 -10.339826 1 Li px - 53 -4.482977 4 H s 134 4.384228 7 Li pz - 74 -4.279371 5 Li px 33 4.230860 2 H s - 75 -2.680470 5 Li py 133 2.693235 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.964994D-02 - MO Center= 9.4D-02, -1.0D+00, 9.2D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.710126 5 Li s 131 -24.037304 7 Li s - 15 -7.668744 1 Li px 17 7.404565 1 Li pz - 76 4.583031 5 Li pz 127 4.357474 7 Li s - 132 -4.358952 7 Li px 69 -3.913205 5 Li s - 103 -3.637385 6 Li px 105 3.457429 6 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.051228D-02 - MO Center= -2.6D-01, -4.7D-01, -3.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.852481 1 Li s 131 -9.438462 7 Li s - 73 -8.098725 5 Li s 102 -7.558421 6 Li s - 98 5.581518 6 Li s 69 -3.000903 5 Li s - 16 2.696969 1 Li py 10 -2.527318 1 Li s - 127 -2.496459 7 Li s 101 -1.984598 6 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.319980D-02 - MO Center= -3.0D-01, -2.2D+00, -2.2D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.849771 1 Li s 102 -17.118660 6 Li s - 131 -12.663170 7 Li s 73 -11.599537 5 Li s - 33 4.621740 2 H s 53 4.368413 4 H s - 17 3.541181 1 Li pz 98 -3.333475 6 Li s - 15 3.151798 1 Li px 16 2.775041 1 Li py - - Vector 54 Occ=0.000000D+00 E= 4.872145D-02 - MO Center= -6.2D-01, -1.5D+00, -5.9D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.352077 1 Li s 73 -12.340187 5 Li s - 131 -12.302332 7 Li s 10 -10.810063 1 Li s - 33 -5.454069 2 H s 53 -5.316930 4 H s - 69 5.021744 5 Li s 127 5.038486 7 Li s - 98 4.189575 6 Li s 102 -2.969666 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.705614D-02 - MO Center= -8.4D-01, -1.2D+00, -8.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.357910 1 Li s 131 -7.230750 7 Li s - 73 -6.820183 5 Li s 98 -6.547478 6 Li s - 53 4.437865 4 H s 33 4.313528 2 H s - 102 3.287888 6 Li s 16 2.842321 1 Li py - 10 -2.320405 1 Li s 12 -2.068897 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.370826D-02 - MO Center= -8.3D-02, -5.7D-01, -1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.314374 5 Li s 131 -7.877832 7 Li s - 33 -4.998745 2 H s 69 -4.879620 5 Li s - 127 4.753052 7 Li s 53 4.727847 4 H s - 17 2.378002 1 Li pz 15 -2.341344 1 Li px - 76 1.804597 5 Li pz 72 -1.743639 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.586925D-02 - MO Center= -5.1D-01, -8.7D-01, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.847655 1 Li s 53 -6.432094 4 H s - 33 -6.377086 2 H s 102 2.254293 6 Li s - 13 2.114019 1 Li pz 11 2.080046 1 Li px - 14 -1.626332 1 Li s 94 1.555813 6 Li s - 12 1.254808 1 Li py 150 -1.178435 8 H s - - Vector 58 Occ=0.000000D+00 E= 8.087846D-02 - MO Center= 3.9D-01, 2.5D+00, 4.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.862016 6 Li s 14 -6.020974 1 Li s - 73 -5.859856 5 Li s 131 -5.180189 7 Li s - 150 -4.729211 8 H s 43 4.406970 3 H s - 53 4.183045 4 H s 33 4.133735 2 H s - 103 -3.073509 6 Li px 105 -3.030149 6 Li pz - - Vector 59 Occ=0.000000D+00 E= 8.121414D-02 - MO Center= -5.7D-01, -1.5D+00, -5.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.025657 7 Li s 73 5.606307 5 Li s - 69 -4.783554 5 Li s 127 4.624551 7 Li s - 13 -3.960608 1 Li pz 11 3.810619 1 Li px - 15 -3.209148 1 Li px 17 3.141443 1 Li pz - 70 1.761053 5 Li px 130 -1.752707 7 Li pz - - Vector 60 Occ=0.000000D+00 E= 8.940602D-02 - MO Center= 5.1D-03, -3.4D-01, -1.7D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.577267 1 Li s 98 -5.860043 6 Li s - 102 -4.819164 6 Li s 33 3.319749 2 H s - 53 3.303063 4 H s 131 -3.046551 7 Li s - 10 2.963950 1 Li s 73 -2.963964 5 Li s - 69 -2.108700 5 Li s 43 -2.069981 3 H s - - Vector 61 Occ=0.000000D+00 E= 1.086346D-01 - MO Center= -5.8D-01, -8.0D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.514021 2 H s 53 -2.480915 4 H s - 13 -1.059604 1 Li pz 11 0.982267 1 Li px - 32 -0.877167 2 H s 52 0.872994 4 H s - 83 0.534639 5 Li dxx 146 -0.530684 7 Li dzz - 143 -0.481586 7 Li dxz 142 0.463988 7 Li dxy - - Vector 62 Occ=0.000000D+00 E= 1.201711D-01 - MO Center= -1.9D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.127060 1 Li s 33 -3.093581 2 H s - 53 -2.806541 4 H s 94 1.139265 6 Li s - 13 1.091241 1 Li pz 11 0.996114 1 Li px - 98 -0.966473 6 Li s 14 0.829449 1 Li s - 101 0.744584 6 Li pz 99 0.716288 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.270106D-01 - MO Center= -4.5D-01, -8.6D-01, -3.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.991767 4 H s 33 2.727880 2 H s - 11 1.989127 1 Li px 73 1.970332 5 Li s - 131 -1.965150 7 Li s 13 -1.931326 1 Li pz - 127 1.465793 7 Li s 69 -1.406411 5 Li s - 15 -1.269932 1 Li px 17 1.268260 1 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.341776D-01 - MO Center= -6.6D-01, -1.0D+00, -3.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.146622 1 Li s 98 -2.776154 6 Li s - 53 2.233799 4 H s 69 -1.842630 5 Li s - 14 1.682877 1 Li s 33 1.532818 2 H s - 127 -1.517077 7 Li s 102 -1.332245 6 Li s - 101 1.023959 6 Li pz 99 0.991816 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.349877D-01 - MO Center= -3.3D-01, -1.0D+00, -7.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.376857 2 H s 53 -4.011578 4 H s - 73 -3.228616 5 Li s 131 3.153173 7 Li s - 127 -1.751318 7 Li s 69 1.430499 5 Li s - 15 1.333926 1 Li px 17 -1.300281 1 Li pz - 86 0.710358 5 Li dyy 97 -0.710335 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.517731D-01 - MO Center= -5.7D-01, -8.2D-01, -5.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.664619 6 Li s 10 3.423186 1 Li s - 53 3.143583 4 H s 33 3.019811 2 H s - 69 -1.364483 5 Li s 127 -1.332389 7 Li s - 84 1.118645 5 Li dxy 145 1.115489 7 Li dyz - 12 1.064772 1 Li py 6 -0.917887 1 Li s - - Vector 67 Occ=0.000000D+00 E= 1.717663D-01 - MO Center= 3.6D-02, -1.1D+00, 5.7D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.325635 2 H s 53 -1.302308 4 H s - 142 1.043516 7 Li dxy 52 -1.022486 4 H s - 131 1.025907 7 Li s 32 1.013073 2 H s - 73 -1.015516 5 Li s 87 -1.006898 5 Li dyz - 113 0.890422 6 Li dxy 116 -0.880737 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.808257D-01 - MO Center= -2.8D-01, -7.4D-01, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.837178 6 Li s 14 -2.995106 1 Li s - 10 2.065460 1 Li s 98 -1.556050 6 Li s - 87 -0.951034 5 Li dyz 73 -0.938630 5 Li s - 142 -0.895372 7 Li dxy 103 -0.845888 6 Li px - 105 -0.849569 6 Li pz 131 -0.823245 7 Li s - - Vector 69 Occ=0.000000D+00 E= 2.066368D-01 - MO Center= 2.1D-02, -1.2D+00, 1.9D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.209780 5 Li s 127 -3.214579 7 Li s - 10 3.135882 1 Li s 14 2.806974 1 Li s - 33 2.734101 2 H s 53 2.721506 4 H s - 114 1.347778 6 Li dxz 73 -1.254711 5 Li s - 72 -1.207851 5 Li pz 131 -1.212558 7 Li s - - Vector 70 Occ=0.000000D+00 E= 2.187718D-01 - MO Center= -4.1D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.923979 4 H s 33 3.578747 2 H s - 131 3.449193 7 Li s 73 -3.289090 5 Li s - 17 -1.891484 1 Li pz 15 1.828701 1 Li px - 7 1.319940 1 Li px 9 -1.290493 1 Li pz - 52 -1.086655 4 H s 84 -1.034217 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.212392D-01 - MO Center= 2.2D-01, -1.1D+00, 2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.954427 1 Li s 98 -4.938183 6 Li s - 73 -2.847218 5 Li s 131 -2.718309 7 Li s - 33 1.880334 2 H s 53 1.810182 4 H s - 127 1.398650 7 Li s 69 1.321256 5 Li s - 99 1.267166 6 Li px 101 1.190162 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.328786D-01 - MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.121009 2 H s 53 7.087496 4 H s - 98 -6.808754 6 Li s 14 4.588409 1 Li s - 6 -2.163231 1 Li s 131 -1.693848 7 Li s - 73 -1.658690 5 Li s 99 1.598860 6 Li px - 101 1.516912 6 Li pz 94 -1.401439 6 Li s - - Vector 73 Occ=0.000000D+00 E= 2.457110D-01 - MO Center= 6.9D-02, -1.0D+00, 7.1D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.176269 2 H s 127 -2.829384 7 Li s - 69 2.800554 5 Li s 53 -2.760092 4 H s - 73 -2.448094 5 Li s 131 2.212658 7 Li s - 32 1.596120 2 H s 52 -1.479941 4 H s - 72 1.122061 5 Li pz 128 -1.109809 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.563901D-01 - MO Center= -9.2D-01, -1.5D+00, -9.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.444385 1 Li dxx 29 -1.440111 1 Li dzz - 32 1.210913 2 H s 52 -1.164116 4 H s - 7 0.554325 1 Li px 9 -0.538772 1 Li pz - 83 0.458866 5 Li dxx 146 -0.444482 7 Li dzz - 69 -0.359900 5 Li s 143 -0.342748 7 Li dxz - - Vector 75 Occ=0.000000D+00 E= 2.682871D-01 - MO Center= -3.9D-01, -1.3D+00, -3.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.296467 1 Li s 102 -4.646307 6 Li s - 53 -2.332377 4 H s 33 -2.297405 2 H s - 113 1.210520 6 Li dxy 116 1.201687 6 Li dyz - 25 1.177218 1 Li dxy 28 1.172255 1 Li dyz - 98 1.175485 6 Li s 10 1.132772 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.755963D-01 - MO Center= 1.7D-01, -9.1D-01, 9.6D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.691565 6 Li s 52 -4.233178 4 H s - 102 -4.127538 6 Li s 32 -4.052847 2 H s - 53 -3.865725 4 H s 33 -3.763644 2 H s - 95 -3.260935 6 Li px 97 -3.232085 6 Li pz - 131 3.229094 7 Li s 14 -2.997790 1 Li s - - Vector 77 Occ=0.000000D+00 E= 2.928455D-01 - MO Center= -6.8D-02, -1.1D+00, -1.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.228805 1 Li s 102 -11.133570 6 Li s - 10 -6.007774 1 Li s 6 -4.017500 1 Li s - 7 -3.919259 1 Li px 9 -3.863002 1 Li pz - 94 3.542962 6 Li s 95 -3.350416 6 Li px - 131 -3.269185 7 Li s 97 -2.988462 6 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.984576D-01 - MO Center= -3.8D-01, -1.2D+00, -3.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.764917 5 Li s 131 -8.139653 7 Li s - 33 -5.649319 2 H s 32 -5.399770 2 H s - 53 5.217472 4 H s 52 5.144931 4 H s - 124 3.160063 7 Li px 68 -3.087186 5 Li pz - 65 -2.997058 5 Li s 97 2.974050 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.288227D-01 - MO Center= -5.7D-01, -6.2D-01, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.711268 6 Li s 131 -4.340609 7 Li s - 73 -4.103920 5 Li s 10 -3.107746 1 Li s - 123 2.873076 7 Li s 65 2.786708 5 Li s - 26 2.455193 1 Li dxz 94 -1.946612 6 Li s - 127 1.833085 7 Li s 69 1.730512 5 Li s - - Vector 80 Occ=0.000000D+00 E= 3.371317D-01 - MO Center= -7.8D-01, -1.2D+00, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.860266 7 Li s 73 3.822141 5 Li s - 127 1.813033 7 Li s 69 -1.796564 5 Li s - 17 1.748034 1 Li pz 15 -1.696518 1 Li px - 28 -1.669363 1 Li dyz 25 1.634775 1 Li dxy - 9 -1.532316 1 Li pz 7 1.452999 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.464422D-01 - MO Center= -2.0D-01, 7.2D-01, -1.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.631916 1 Li s 102 -4.284088 6 Li s - 73 -3.606621 5 Li s 131 -3.098397 7 Li s - 6 -2.743815 1 Li s 10 -2.734967 1 Li s - 98 2.133961 6 Li s 33 -1.748524 2 H s - 53 -1.562209 4 H s 69 1.549773 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.518420D-01 - MO Center= -1.3D-02, 4.5D-01, 4.9D-03, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.361260 6 Li s 10 -2.103083 1 Li s - 26 1.062164 1 Li dxz 33 -1.029514 2 H s - 53 -1.025364 4 H s 6 -1.002655 1 Li s - 73 -0.953672 5 Li s 149 0.939811 8 H s - 42 0.872210 3 H s 27 0.790696 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.564904D-01 - MO Center= -3.6D-01, -2.9D-01, -3.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.596012 7 Li s 73 10.480670 5 Li s - 17 3.550175 1 Li pz 15 -3.479570 1 Li px - 53 -3.473120 4 H s 33 3.449966 2 H s - 52 -2.222668 4 H s 32 2.189626 2 H s - 123 2.147786 7 Li s 65 -2.083005 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.641757D-01 - MO Center= -6.8D-01, -7.7D-01, -6.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.273009 5 Li s 131 -1.229904 7 Li s - 125 0.985870 7 Li py 67 -0.973308 5 Li py - 66 0.886884 5 Li px 126 -0.873895 7 Li pz - 32 0.804603 2 H s 52 -0.776260 4 H s - 63 0.768265 5 Li py 121 -0.766542 7 Li py - - Vector 85 Occ=0.000000D+00 E= 3.707668D-01 - MO Center= -3.6D-01, -1.9D-01, -3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.722383 1 Li s 102 -4.169574 6 Li s - 73 -3.295319 5 Li s 131 -3.249271 7 Li s - 33 -2.462777 2 H s 53 -2.388754 4 H s - 6 -1.493765 1 Li s 69 1.173402 5 Li s - 127 1.158043 7 Li s 112 1.123882 6 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.770607D-01 - MO Center= -4.9D-01, -9.4D-01, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.220198 1 Li s 102 -2.355657 6 Li s - 98 -2.302221 6 Li s 53 2.236693 4 H s - 33 2.154187 2 H s 73 -1.923122 5 Li s - 131 -1.880819 7 Li s 10 1.603157 1 Li s - 94 -1.168602 6 Li s 32 1.146203 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.830312D-01 - MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.002274 4 H s 33 1.926091 2 H s - 11 0.638684 1 Li px 99 0.618386 6 Li px - 51 -0.612436 4 H s 14 0.593666 1 Li s - 31 0.590206 2 H s 117 0.587400 6 Li dzz - 101 -0.563994 6 Li pz 13 -0.540974 1 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.864722D-01 - MO Center= -1.5D-01, -8.1D-01, -2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.558835 1 Li s 73 -4.250720 5 Li s - 131 -4.251252 7 Li s 102 3.478015 6 Li s - 94 -2.995005 6 Li s 98 -2.389532 6 Li s - 112 2.137702 6 Li dxx 117 2.086107 6 Li dzz - 115 2.065772 6 Li dyy 9 -1.462915 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.930866D-01 - MO Center= 4.5D-01, -1.1D+00, 4.7D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.991124 1 Li s 102 -4.069186 6 Li s - 96 1.448467 6 Li py 92 -1.065697 6 Li py - 100 -1.067810 6 Li py 15 0.881627 1 Li px - 17 0.880092 1 Li pz 65 -0.861518 5 Li s - 123 -0.865680 7 Li s 10 -0.855745 1 Li s - - Vector 90 Occ=0.000000D+00 E= 4.059257D-01 - MO Center= -6.0D-01, -9.6D-01, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.848224 4 H s 32 1.831699 2 H s - 97 -1.783053 6 Li pz 33 1.751642 2 H s - 66 -1.753627 5 Li px 126 1.744045 7 Li pz - 53 -1.731990 4 H s 95 1.725666 6 Li px - 7 -1.631613 1 Li px 9 1.621542 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.153560D-01 - MO Center= -5.8D-01, -1.7D+00, -5.8D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.405355 1 Li s 73 -2.133239 5 Li s - 131 -2.066875 7 Li s 26 -1.960357 1 Li dxz - 6 -1.789702 1 Li s 8 -1.126286 1 Li py - 94 0.940528 6 Li s 114 0.937498 6 Li dxz - 4 0.880460 1 Li py 10 -0.856961 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.225238D-01 - MO Center= -2.8D-01, -1.6D+00, -2.8D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.438001 1 Li dxz 95 2.852281 6 Li px - 7 2.773472 1 Li px 97 2.786452 6 Li pz - 9 2.741322 1 Li pz 114 -2.508845 6 Li dxz - 112 -2.006744 6 Li dxx 117 -1.953176 6 Li dzz - 6 1.775816 1 Li s 33 1.218192 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.498272D-01 - MO Center= -3.7D-01, -1.4D+00, -4.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.851875 2 H s 52 4.718130 4 H s - 33 3.291014 2 H s 53 3.157995 4 H s - 68 -2.756700 5 Li pz 14 -2.682454 1 Li s - 124 -2.667884 7 Li px 26 -2.567863 1 Li dxz - 102 2.455362 6 Li s 98 -2.255429 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.624106D-01 - MO Center= 8.6D-02, 1.1D+00, 9.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -3.892176 4 H s 32 3.767310 2 H s - 9 -3.148647 1 Li pz 7 3.069124 1 Li px - 127 -1.989859 7 Li s 69 1.960519 5 Li s - 13 1.779447 1 Li pz 11 -1.748880 1 Li px - 97 -1.403507 6 Li pz 65 1.325132 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.639234D-01 - MO Center= 8.9D-02, 1.0D+00, 7.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.957024 4 H s 32 -3.763324 2 H s - 7 -3.453825 1 Li px 9 3.440407 1 Li pz - 97 1.690028 6 Li pz 95 -1.647199 6 Li px - 11 1.375246 1 Li px 13 -1.378010 1 Li pz - 25 -1.301521 1 Li dxy 28 1.307333 1 Li dyz - - Vector 96 Occ=0.000000D+00 E= 4.676678D-01 - MO Center= -4.2D-01, -4.6D-01, -4.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.886477 1 Li dxx 29 3.876879 1 Li dzz - 6 -2.577676 1 Li s 7 2.556403 1 Li px - 10 -2.520644 1 Li s 9 2.502246 1 Li pz - 32 -2.463201 2 H s 52 -2.455969 4 H s - 98 2.453100 6 Li s 27 2.198399 1 Li dyy - - Vector 97 Occ=0.000000D+00 E= 4.882839D-01 - MO Center= -6.3D-02, -1.2D+00, -2.5D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.256247 2 H s 52 -2.151820 4 H s - 141 -2.064351 7 Li dxx 124 -2.036441 7 Li px - 88 2.020443 5 Li dzz 68 1.985695 5 Li pz - 123 1.992756 7 Li s 65 -1.961978 5 Li s - 73 -1.668524 5 Li s 131 1.671733 7 Li s - - Vector 98 Occ=0.000000D+00 E= 5.085015D-01 - MO Center= 4.1D-01, 2.3D+00, 4.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.638445 6 Li s 102 -3.521871 6 Li s - 33 -2.119794 2 H s 53 -2.130094 4 H s - 24 -1.998833 1 Li dxx 29 -2.000741 1 Li dzz - 32 1.682400 2 H s 52 1.675101 4 H s - 94 1.431434 6 Li s 73 1.417660 5 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.757 0.913 0.745 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.898 0.767 0.875 0.946 0.972 0.950 0.759 0.873 0.674 0.652 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 24 27 28 30 29 - overlap 0.588 0.666 0.708 0.696 0.649 0.847 0.744 0.842 0.819 0.778 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 40 39 - overlap 0.747 0.873 0.670 0.904 0.744 0.885 0.817 0.828 0.866 0.970 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 51 - overlap 0.946 0.852 0.938 0.838 0.767 0.972 0.904 0.694 0.729 0.726 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 50 53 55 54 56 59 57 58 60 - overlap 0.920 0.704 0.937 0.886 0.867 0.950 0.961 0.773 0.811 0.956 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 71 - overlap 0.969 0.951 0.959 0.916 0.933 0.987 0.989 0.986 0.990 0.983 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 80 79 - overlap 0.990 0.972 0.913 0.905 0.978 0.982 0.994 0.974 0.990 0.850 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 84 89 89 90 - overlap 0.936 0.874 0.953 0.667 0.748 0.874 0.757 0.600 0.734 0.909 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 100 99 - overlap 0.676 0.695 0.912 0.787 0.791 0.943 0.997 0.993 0.994 0.986 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.993 0.988 0.999 0.999 0.998 0.997 0.953 0.951 1.000 0.995 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 115 114 120 120 118 119 123 - overlap 0.996 0.721 0.682 0.900 0.807 0.591 0.572 0.612 0.813 0.635 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 122 126 125 127 129 128 130 - overlap 0.718 0.618 0.812 0.520 0.883 0.812 0.985 0.974 0.969 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.983 0.944 0.981 0.934 0.984 1.000 0.976 0.976 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.996 1.000 0.997 1.000 0.979 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.979 0.997 1.000 0.995 0.995 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7548 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.48681665 y = -1.48094122 z = -0.48739096 - - moments of inertia (a.u.) - ------------------ - 526.194323704571 -24.496382718080 178.244426884767 - -24.496382718080 663.925097833359 -23.976394005592 - 178.244426884767 -23.976394005592 521.299832531682 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.401182 4.300791 1.270404 -5.170013 - 1 0 1 0 -1.659705 7.374614 5.896049 -14.930368 - 1 0 0 1 0.368627 4.244909 1.294578 -5.170859 - - 2 2 0 0 2.655719 -86.057228 -62.421569 151.134516 - 2 1 1 0 -0.150642 -17.321782 -12.784377 29.955516 - 2 1 0 1 -15.298263 29.977162 30.746907 -76.022332 - 2 0 2 0 -11.644540 -101.016336 -92.363914 181.735710 - 2 0 1 1 -0.226694 -17.349112 -12.999969 30.122387 - 2 0 0 2 3.144863 -86.913002 -63.487729 153.545593 - - Line search: - step= 1.00 grad=-1.5D-04 hess= 4.1D-05 energy= -29.707917 mode=downhill - new step= 1.86 predicted energy= -29.707948 - - -------- - Step 41 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.01808931 -1.74565197 -1.00900080 - 2 h 1.0000 -1.03219791 -1.38623334 1.18480379 - 3 h 1.0000 0.35017779 3.93360015 0.36917389 - 4 h 1.0000 1.17258248 -1.39718347 -1.10057901 - 5 li 3.0000 1.48644480 -0.66196204 -2.96250852 - 6 li 3.0000 1.08621110 -1.31404093 1.05298186 - 7 li 3.0000 -2.96156019 -0.67029413 1.52720161 - 8 h 1.0000 0.94117774 3.95195785 0.96688665 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.9605888742 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.2709006345 -15.2570921486 -5.2037237712 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2667.3 - Time prior to 1st pass: 2667.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7079046583 -4.57D+01 2.91D-04 2.17D-05 2671.1 - 1.21D-04 1.77D-05 - d= 0,ls=0.0,diis 2 -29.7079168198 -1.22D-05 4.08D-04 1.03D-05 2674.7 - 4.18D-05 4.00D-06 - d= 0,ls=0.0,diis 3 -29.7078163887 1.00D-04 3.16D-04 4.07D-05 2678.5 - 2.42D-05 1.41D-05 - d= 0,ls=0.0,diis 4 -29.7079393123 -1.23D-04 5.70D-05 1.75D-06 2682.2 - 9.79D-06 8.39D-07 - d= 0,ls=0.0,diis 5 -29.7079430100 -3.70D-06 1.46D-05 2.18D-07 2685.9 - 3.43D-06 7.90D-08 - d= 0,ls=0.0,diis 6 -29.7079433315 -3.22D-07 1.47D-05 7.13D-08 2689.6 - 1.72D-06 1.49D-08 - d= 0,ls=0.0,diis 7 -29.7079434902 -1.59D-07 6.62D-06 9.80D-09 2693.2 - 9.24D-07 1.39D-09 - - - Total DFT energy = -29.707943490192 - One electron energy = -70.711841340989 - Coulomb energy = 30.873157378699 - Exchange-Corr. energy = -5.829848402098 - Nuclear repulsion energy = 15.960588874196 - - Numeric. integr. density = 14.999997804173 - - Total iterative time = 25.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781931D+00 - MO Center= -3.0D+00, -6.7D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587401 7 Li s 119 0.435725 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781438D+00 - MO Center= 1.5D+00, -6.6D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587332 5 Li s 61 0.435693 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774613D+00 - MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587365 6 Li s 90 0.435245 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750730D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588100 1 Li s 2 0.430857 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.481584D-01 - MO Center= 6.5D-01, 3.9D+00, 6.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246437 3 H s 148 0.246578 8 H s - 42 0.194123 3 H s 149 0.187814 8 H s - 40 0.182049 3 H s 147 0.182023 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.919108D-01 - MO Center= 7.2D-02, -1.3D+00, -9.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.271199 4 H s 32 0.255605 2 H s - 94 0.242619 6 Li s 6 0.198626 1 Li s - 51 0.174575 4 H s 31 0.162614 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.640884D-01 - MO Center= -7.2D-02, -1.4D+00, 4.0D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.331545 2 H s 52 -0.311545 4 H s - 31 0.192492 2 H s 51 -0.182399 4 H s - 123 0.152534 7 Li s 65 -0.150315 5 Li s - - Vector 8 Occ=1.000000D+00 E=-1.624386D-01 - MO Center= -1.6D+00, -8.5D-01, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.326453 1 Li s 102 -0.283235 6 Li s - 123 0.232362 7 Li s 65 0.222955 5 Li s - 6 0.207201 1 Li s 98 -0.207340 6 Li s - 127 0.177568 7 Li s 69 0.175621 5 Li s - 94 -0.158293 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.456783D-01 - MO Center= -1.3D+00, -4.7D-01, -1.4D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.482510 5 Li s 131 -0.466556 7 Li s - 65 0.320335 5 Li s 69 0.321788 5 Li s - 123 -0.309678 7 Li s 127 -0.302499 7 Li s - 68 -0.175693 5 Li pz 124 0.172891 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.320186D-01 - MO Center= 4.7D-01, -5.3D-01, 3.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.776565 6 Li s 14 -0.523292 1 Li s - 69 0.344299 5 Li s 127 0.334837 7 Li s - 10 -0.295225 1 Li s 6 -0.261452 1 Li s - 94 0.256349 6 Li s 98 0.203529 6 Li s - 99 0.157074 6 Li px 123 0.152941 7 Li s - - Vector 11 Occ=0.000000D+00 E=-1.212632D-01 - MO Center= -1.2D-01, -2.4D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.249265 1 Li s 131 -0.824707 7 Li s - 73 -0.790564 5 Li s 102 0.606728 6 Li s - 98 0.474847 6 Li s 132 -0.167856 7 Li px - 76 -0.164565 5 Li pz 100 -0.161755 6 Li py - 16 0.153970 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.159922D-01 - MO Center= 3.4D-01, -7.3D-01, 4.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.388436 6 Li s 131 -0.738004 7 Li s - 73 -0.533355 5 Li s 10 0.402500 1 Li s - 99 0.310773 6 Li px 101 0.270437 6 Li pz - 94 0.262357 6 Li s 53 -0.188441 4 H s - 103 -0.186774 6 Li px 43 -0.184047 3 H s - - Vector 13 Occ=0.000000D+00 E=-1.125927D-01 - MO Center= 2.6D-01, -5.7D-01, 2.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.989364 5 Li s 131 -1.865846 7 Li s - 17 0.704372 1 Li pz 15 -0.681606 1 Li px - 33 0.431000 2 H s 53 -0.423565 4 H s - 101 -0.325415 6 Li pz 70 0.319359 5 Li px - 76 0.305617 5 Li pz 130 -0.297428 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.643972D-02 - MO Center= -6.6D-01, -1.5D+00, -6.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.404550 5 Li py 129 -0.395309 7 Li py - 131 -0.223657 7 Li s 73 0.194112 5 Li s - 75 0.187585 5 Li py 17 0.185313 1 Li pz - 133 -0.182018 7 Li py 125 -0.170765 7 Li py - 15 -0.168807 1 Li px 67 0.164115 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.990469D-02 - MO Center= 6.0D-01, -8.2D-01, 6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.804003 1 Li s 102 -2.383665 6 Li s - 100 -0.635499 6 Li py 43 0.581072 3 H s - 150 -0.552265 8 H s 104 -0.507403 6 Li py - 17 0.467965 1 Li pz 15 0.459590 1 Li px - 103 0.385614 6 Li px 105 0.367346 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.281077D-02 - MO Center= 1.4D-02, -6.2D-01, 3.5D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.777579 7 Li s 73 0.761430 5 Li s - 102 -0.624313 6 Li s 33 -0.560220 2 H s - 53 -0.552513 4 H s 98 -0.508216 6 Li s - 72 0.400275 5 Li pz 128 0.387013 7 Li px - 76 0.342892 5 Li pz 100 -0.342651 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.804494D-02 - MO Center= -3.2D-01, -1.9D-01, -1.8D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.197435 1 Li s 69 -0.795052 5 Li s - 127 -0.766203 7 Li s 33 0.739955 2 H s - 104 0.640331 6 Li py 12 -0.597697 1 Li py - 16 -0.591514 1 Li py 53 0.567611 4 H s - 150 0.496431 8 H s 128 -0.453897 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.640559D-02 - MO Center= 8.2D-01, -9.6D-01, 6.6D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.592307 4 H s 33 1.455000 2 H s - 101 -0.739617 6 Li pz 99 0.725282 6 Li px - 73 -0.621473 5 Li s 103 0.619196 6 Li px - 105 -0.612342 6 Li pz 131 0.588104 7 Li s - 72 0.521104 5 Li pz 128 -0.429884 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.199023D-02 - MO Center= -1.3D-01, -1.2D+00, -2.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -7.339529 6 Li s 14 6.956627 1 Li s - 98 1.128601 6 Li s 105 0.991742 6 Li pz - 103 0.979478 6 Li px 150 -0.685198 8 H s - 15 0.670945 1 Li px 10 -0.638901 1 Li s - 17 0.618597 1 Li pz 33 -0.586485 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.054018D-02 - MO Center= -1.2D+00, -4.8D-01, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.398598 1 Li s 73 -4.639055 5 Li s - 131 -4.370154 7 Li s 102 2.056737 6 Li s - 33 -1.049225 2 H s 53 -0.998349 4 H s - 76 -0.835245 5 Li pz 43 -0.797784 3 H s - 98 0.785201 6 Li s 132 -0.785206 7 Li px - - Vector 21 Occ=0.000000D+00 E=-6.820305D-02 - MO Center= 2.9D-01, -2.2D+00, 3.4D-02, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.315958 1 Li s 98 -1.052063 6 Li s - 102 0.871608 6 Li s 69 -0.610270 5 Li s - 11 0.568049 1 Li px 17 0.569959 1 Li pz - 13 0.555696 1 Li pz 150 0.553416 8 H s - 12 0.535864 1 Li py 127 -0.530170 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.661822D-02 - MO Center= -2.1D+00, 1.2D+00, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.400390 7 Li s 73 3.272416 5 Li s - 127 1.266270 7 Li s 69 -1.193609 5 Li s - 105 0.535881 6 Li pz 103 -0.526745 6 Li px - 76 0.426427 5 Li pz 134 0.425826 7 Li pz - 132 -0.415422 7 Li px 74 -0.380317 5 Li px - - Vector 23 Occ=0.000000D+00 E=-6.279248D-02 - MO Center= -6.8D-01, -3.5D-01, -7.3D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.463508 6 Li pz 103 1.369842 6 Li px - 131 1.245845 7 Li s 74 -1.093227 5 Li px - 132 1.089473 7 Li px 76 -0.965045 5 Li pz - 134 0.931267 7 Li pz 73 -0.778453 5 Li s - 101 -0.765635 6 Li pz 15 -0.738523 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.126060D-02 - MO Center= -1.0D+00, 5.4D-01, -1.0D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.549903 1 Li s 73 -5.333508 5 Li s - 131 -5.017807 7 Li s 10 2.885916 1 Li s - 102 2.621231 6 Li s 76 -1.635598 5 Li pz - 132 -1.457758 7 Li px 134 1.434346 7 Li pz - 74 1.364313 5 Li px 98 1.093951 6 Li s - - Vector 25 Occ=0.000000D+00 E=-5.834034D-02 - MO Center= -8.6D-01, -1.7D+00, -9.2D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.457858 6 Li s 73 -5.644551 5 Li s - 131 -5.434435 7 Li s 14 4.434761 1 Li s - 15 -1.970851 1 Li px 17 -1.908916 1 Li pz - 134 1.216995 7 Li pz 74 1.182644 5 Li px - 76 -0.743887 5 Li pz 16 0.726952 1 Li py - - Vector 26 Occ=0.000000D+00 E=-5.475270D-02 - MO Center= -7.6D-01, -2.8D+00, -9.0D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.847484 6 Li s 17 -3.596801 1 Li pz - 14 -2.834424 1 Li s 73 -2.760602 5 Li s - 103 -2.461455 6 Li px 15 2.071944 1 Li px - 74 1.101882 5 Li px 99 -0.929643 6 Li px - 69 0.838066 5 Li s 131 0.777125 7 Li s - - Vector 27 Occ=0.000000D+00 E=-5.455487D-02 - MO Center= 3.6D-01, -3.4D-01, 6.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.927039 6 Li s 14 -13.643338 1 Li s - 131 -4.332257 7 Li s 105 -4.266380 6 Li pz - 15 -3.734234 1 Li px 73 -3.735996 5 Li s - 103 -3.696566 6 Li px 10 -2.788149 1 Li s - 17 -2.577847 1 Li pz 98 2.488724 6 Li s - - Vector 28 Occ=0.000000D+00 E=-5.129206D-02 - MO Center= -1.7D-01, -1.7D+00, 4.9D-03, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.052463 1 Li px 17 -6.000348 1 Li pz - 73 -5.573514 5 Li s 131 5.596961 7 Li s - 105 1.955235 6 Li pz 103 -1.818958 6 Li px - 133 -1.621274 7 Li py 75 1.602474 5 Li py - 132 -1.135573 7 Li px 76 1.128607 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.730140D-02 - MO Center= -1.5D-01, -1.3D+00, -1.1D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.804880 6 Li s 73 -5.522097 5 Li s - 131 -5.260814 7 Li s 76 -2.038921 5 Li pz - 132 -2.013992 7 Li px 14 -1.905468 1 Li s - 105 -1.894464 6 Li pz 103 -1.881065 6 Li px - 98 1.812413 6 Li s 104 -1.440113 6 Li py - - Vector 30 Occ=0.000000D+00 E=-4.421736D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.953715 1 Li s 102 -15.905642 6 Li s - 131 -9.479523 7 Li s 73 -8.965851 5 Li s - 16 6.029545 1 Li py 17 4.024965 1 Li pz - 15 3.779709 1 Li px 103 2.677669 6 Li px - 105 2.642178 6 Li pz 10 2.310860 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.838223D-02 - MO Center= -3.8D-01, -1.3D+00, -1.1D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.872497 1 Li s 102 -7.982820 6 Li s - 16 2.439675 1 Li py 104 -2.232359 6 Li py - 134 2.094317 7 Li pz 74 2.079196 5 Li px - 131 -1.908084 7 Li s 132 1.576891 7 Li px - 73 -1.542827 5 Li s 76 1.545683 5 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.629489D-02 - MO Center= -8.7D-02, -1.7D+00, -3.6D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 44.805468 5 Li s 131 -41.674994 7 Li s - 15 -18.914967 1 Li px 17 18.790161 1 Li pz - 74 -7.260400 5 Li px 134 6.620423 7 Li pz - 75 -5.027209 5 Li py 133 4.801118 7 Li py - 76 4.750942 5 Li pz 132 -4.257002 7 Li px - - Vector 33 Occ=0.000000D+00 E=-3.476294D-02 - MO Center= -6.8D-01, -1.9D+00, -2.0D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 70.203763 1 Li s 131 -29.383263 7 Li s - 73 -24.287431 5 Li s 102 -15.604690 6 Li s - 134 5.925431 7 Li pz 16 5.847814 1 Li py - 17 5.734885 1 Li pz 132 -4.989534 7 Li px - 74 4.922351 5 Li px 76 -4.429908 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.315394D-02 - MO Center= 1.7D+00, -1.2D+00, 1.5D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.923582 5 Li s 131 -6.406251 7 Li s - 15 -5.221241 1 Li px 17 4.810139 1 Li pz - 105 -3.901602 6 Li pz 74 -3.657629 5 Li px - 103 3.491799 6 Li px 134 3.396548 7 Li pz - 14 -2.485020 1 Li s 53 1.622737 4 H s - - Vector 35 Occ=0.000000D+00 E=-3.149069D-02 - MO Center= -1.1D+00, -1.0D+00, -7.2D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 35.897680 6 Li s 14 -23.722045 1 Li s - 131 -10.639243 7 Li s 15 -7.412471 1 Li px - 103 -6.658435 6 Li px 105 -5.468753 6 Li pz - 17 -4.246589 1 Li pz 132 -2.417392 7 Li px - 134 2.023801 7 Li pz 10 -1.936495 1 Li s - - Vector 36 Occ=0.000000D+00 E=-3.007438D-02 - MO Center= -1.4D+00, -2.6D-01, -2.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.779952 5 Li s 131 -34.610942 7 Li s - 17 11.707072 1 Li pz 15 -10.371978 1 Li px - 76 7.541747 5 Li pz 132 -6.777168 7 Li px - 105 5.097459 6 Li pz 102 -4.935249 6 Li s - 74 -4.224606 5 Li px 134 3.870996 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.778974D-02 - MO Center= 3.2D-01, -1.2D-01, 1.8D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.159742 6 Li s 14 -15.169165 1 Li s - 131 -8.514452 7 Li s 73 -7.825819 5 Li s - 103 -5.603935 6 Li px 10 5.476344 1 Li s - 105 -5.382737 6 Li pz 15 -3.792332 1 Li px - 17 -3.624363 1 Li pz 69 -2.541370 5 Li s - - Vector 38 Occ=0.000000D+00 E=-2.414270D-02 - MO Center= 1.2D+00, 8.7D-02, 9.4D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.760908 1 Li s 73 -10.948158 5 Li s - 131 -10.264024 7 Li s 102 7.521487 6 Li s - 98 6.631367 6 Li s 10 -6.319410 1 Li s - 99 -2.981400 6 Li px 76 -2.848029 5 Li pz - 101 -2.840661 6 Li pz 132 -2.683626 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.224446D-02 - MO Center= -4.5D-01, -1.1D+00, -6.4D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.009943 1 Li s 73 -19.285585 5 Li s - 131 -18.960353 7 Li s 102 9.287241 6 Li s - 16 5.088910 1 Li py 33 4.025171 2 H s - 53 3.916018 4 H s 76 -3.858474 5 Li pz - 132 -3.765883 7 Li px 74 3.542120 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.691436D-02 - MO Center= -4.2D-01, 7.5D-01, -3.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.006599 7 Li s 73 14.776812 5 Li s - 17 6.706732 1 Li pz 15 -6.455916 1 Li px - 69 -5.935884 5 Li s 127 5.882175 7 Li s - 13 -4.210777 1 Li pz 11 4.065326 1 Li px - 134 2.978834 7 Li pz 74 -2.901981 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.272045D-02 - MO Center= 1.1D+00, 1.6D+00, 1.1D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.589857 1 Li s 102 -19.350412 6 Li s - 10 5.074350 1 Li s 98 -4.875866 6 Li s - 103 3.409222 6 Li px 105 3.423241 6 Li pz - 16 2.926110 1 Li py 73 -2.571765 5 Li s - 131 -2.353881 7 Li s 150 2.179651 8 H s - - Vector 42 Occ=0.000000D+00 E= 2.702088D-03 - MO Center= 4.4D-02, -7.6D-01, -2.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.398861 1 Li s 131 -10.533831 7 Li s - 102 -5.137933 6 Li s 17 4.062992 1 Li pz - 98 -3.179290 6 Li s 127 2.718319 7 Li s - 132 -2.266943 7 Li px 73 -2.065964 5 Li s - 69 1.950015 5 Li s 134 1.776104 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 4.232788D-03 - MO Center= -3.1D-01, -2.1D+00, -2.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.899270 5 Li s 131 -17.870872 7 Li s - 15 -10.731488 1 Li px 17 9.299586 1 Li pz - 14 -5.836741 1 Li s 102 4.124306 6 Li s - 53 3.699115 4 H s 74 -2.983701 5 Li px - 75 -2.901527 5 Li py 33 -2.874106 2 H s - - Vector 44 Occ=0.000000D+00 E= 5.993231D-03 - MO Center= 5.2D-01, -2.1D+00, 5.5D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.150549 6 Li s 73 -11.971701 5 Li s - 131 -7.362499 7 Li s 98 -4.551342 6 Li s - 33 3.573119 2 H s 127 -3.525287 7 Li s - 103 -3.504242 6 Li px 69 -3.140666 5 Li s - 105 -3.110873 6 Li pz 53 3.057307 4 H s - - Vector 45 Occ=0.000000D+00 E= 1.139597D-02 - MO Center= -2.5D-02, 6.7D-01, 1.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -20.863705 6 Li s 14 20.313413 1 Li s - 98 5.453184 6 Li s 105 3.939748 6 Li pz - 103 3.893906 6 Li px 10 -2.627311 1 Li s - 17 2.587701 1 Li pz 15 2.448708 1 Li px - 33 -2.184475 2 H s 69 2.104384 5 Li s - - Vector 46 Occ=0.000000D+00 E= 1.385898D-02 - MO Center= -9.8D-01, -2.4D+00, -9.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.504538 5 Li s 131 -5.999112 7 Li s - 53 2.687439 4 H s 33 -2.665436 2 H s - 105 2.279058 6 Li pz 103 -1.875004 6 Li px - 11 -1.711727 1 Li px 13 1.551534 1 Li pz - 76 1.394065 5 Li pz 132 -1.360891 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.739038D-02 - MO Center= -2.5D-01, -1.2D+00, -2.8D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.309394 7 Li s 53 -6.328804 4 H s - 14 -5.899125 1 Li s 33 5.484862 2 H s - 73 -4.390036 5 Li s 69 2.859908 5 Li s - 127 -2.539372 7 Li s 17 -2.021952 1 Li pz - 132 1.923811 7 Li px 102 1.794856 6 Li s - - Vector 48 Occ=0.000000D+00 E= 1.801158D-02 - MO Center= -9.0D-01, -7.3D-01, -8.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.080891 1 Li s 73 -13.056184 5 Li s - 131 -11.978560 7 Li s 102 -7.700983 6 Li s - 10 -5.465605 1 Li s 17 4.300442 1 Li pz - 16 4.206826 1 Li py 15 3.971273 1 Li px - 76 -3.272199 5 Li pz 132 -2.771213 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.644517D-02 - MO Center= -1.5D-01, -1.6D+00, -1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.238103 6 Li s 14 -17.845823 1 Li s - 98 -8.827591 6 Li s 10 5.751699 1 Li s - 73 -5.177281 5 Li s 131 -4.961660 7 Li s - 103 -4.182988 6 Li px 105 -4.189986 6 Li pz - 15 -3.358358 1 Li px 17 -3.307052 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.859115D-02 - MO Center= -5.9D-01, -7.7D-01, -2.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.961475 6 Li px 105 1.811042 6 Li pz - 103 -1.791920 6 Li px 15 1.769741 1 Li px - 17 -1.755321 1 Li pz 101 -1.760390 6 Li pz - 73 -1.733843 5 Li s 74 1.641667 5 Li px - 134 -1.640395 7 Li pz 128 1.545645 7 Li px - - Vector 51 Occ=0.000000D+00 E= 3.107086D-02 - MO Center= -2.6D-01, -6.0D-01, -3.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.232609 1 Li s 98 4.677232 6 Li s - 131 -4.109105 7 Li s 73 -4.064595 5 Li s - 69 -2.013727 5 Li s 72 -1.772908 5 Li pz - 100 1.759063 6 Li py 127 -1.760063 7 Li s - 10 -1.679564 1 Li s 128 -1.569238 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.975684D-02 - MO Center= -3.9D-01, -7.4D-01, -6.9D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 34.004807 5 Li s 131 -30.659610 7 Li s - 15 -12.053785 1 Li px 17 11.501792 1 Li pz - 76 4.862367 5 Li pz 14 -4.835397 1 Li s - 69 -4.606402 5 Li s 74 -4.597579 5 Li px - 127 4.467496 7 Li s 132 -4.346197 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.102462D-02 - MO Center= -9.9D-01, -2.4D+00, -6.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.233036 1 Li s 131 -16.911897 7 Li s - 102 -11.687847 6 Li s 73 -10.062560 5 Li s - 10 -4.559358 1 Li s 17 3.844148 1 Li pz - 134 3.275918 7 Li pz 33 3.065714 2 H s - 98 -2.768126 6 Li s 16 2.753336 1 Li py - - Vector 54 Occ=0.000000D+00 E= 4.672202D-02 - MO Center= -1.1D+00, -8.6D-01, -1.1D+00, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.687152 1 Li s 131 -9.730853 7 Li s - 73 -9.101348 5 Li s 102 7.535464 6 Li s - 10 -7.376033 1 Li s 98 -3.883383 6 Li s - 127 3.531842 7 Li s 69 3.415350 5 Li s - 16 2.967892 1 Li py 12 -2.916264 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.527680D-02 - MO Center= 3.3D-01, -7.7D-01, -4.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.530020 5 Li s 53 6.325141 4 H s - 131 -6.016683 7 Li s 69 -5.206369 5 Li s - 33 -3.096592 2 H s 14 -2.945159 1 Li s - 127 2.859065 7 Li s 76 2.332395 5 Li pz - 72 -2.000993 5 Li pz 15 -1.978070 1 Li px - - Vector 56 Occ=0.000000D+00 E= 5.549962D-02 - MO Center= -1.7D-01, -1.6D+00, 4.4D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.418664 1 Li s 33 -9.392025 2 H s - 131 -6.918382 7 Li s 53 -6.837342 4 H s - 98 6.060838 6 Li s 10 -5.451537 1 Li s - 127 4.969607 7 Li s 73 -4.001365 5 Li s - 69 3.359872 5 Li s 99 -2.162204 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.427885D-02 - MO Center= -9.0D-01, -1.3D+00, -8.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.472989 7 Li s 73 7.187757 5 Li s - 127 5.585506 7 Li s 69 -5.132539 5 Li s - 11 4.204412 1 Li px 13 -3.948284 1 Li pz - 17 3.747274 1 Li pz 15 -3.659231 1 Li px - 130 -2.054146 7 Li pz 70 1.971051 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.700342D-02 - MO Center= -7.0D-01, -1.3D+00, -7.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.453189 6 Li s 53 7.223394 4 H s - 33 7.113559 2 H s 10 -6.563108 1 Li s - 14 -3.822346 1 Li s 13 -2.938969 1 Li pz - 69 -2.657681 5 Li s 11 -2.527406 1 Li px - 131 -2.388282 7 Li s 127 -1.873587 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.028734D-02 - MO Center= 4.9D-01, 2.8D+00, 5.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.915783 6 Li s 73 -6.018286 5 Li s - 131 -5.514217 7 Li s 150 -4.399692 8 H s - 43 4.047026 3 H s 149 2.453738 8 H s - 42 -2.354129 3 H s 103 -2.331604 6 Li px - 105 -2.342844 6 Li pz 14 -1.805116 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.234360D-02 - MO Center= 1.3D-01, -1.1D-01, 1.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.729142 1 Li s 98 -5.531920 6 Li s - 102 -5.377875 6 Li s 10 3.476584 1 Li s - 43 -2.268384 3 H s 150 2.166485 8 H s - 73 -2.020616 5 Li s 53 2.000246 4 H s - 99 1.987607 6 Li px 33 1.924620 2 H s - - Vector 61 Occ=0.000000D+00 E= 1.058550D-01 - MO Center= -5.2D-01, -8.6D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.967355 7 Li s 53 1.816696 4 H s - 73 -1.759186 5 Li s 33 -1.719757 2 H s - 13 1.002814 1 Li pz 32 0.976988 2 H s - 52 -0.978222 4 H s 11 -0.911894 1 Li px - 17 -0.746565 1 Li pz 15 0.723423 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.195735D-01 - MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.800201 2 H s 14 3.527710 1 Li s - 53 2.988887 4 H s 102 -1.758182 6 Li s - 10 -1.421530 1 Li s 94 -1.066073 6 Li s - 127 -1.022450 7 Li s 69 -0.982639 5 Li s - 43 -0.865982 3 H s 98 -0.779621 6 Li s - - Vector 63 Occ=0.000000D+00 E= 1.302050D-01 - MO Center= -3.0D-01, -1.1D+00, -1.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.588870 4 H s 33 -3.692331 2 H s - 11 -1.647345 1 Li px 13 1.542928 1 Li pz - 15 0.702099 1 Li px 143 -0.690192 7 Li dxz - 85 0.617044 5 Li dxz 17 -0.612952 1 Li pz - 127 -0.608611 7 Li s 97 0.596955 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.367802D-01 - MO Center= -7.6D-01, -1.1D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.513353 4 H s 73 4.424331 5 Li s - 131 -4.208416 7 Li s 33 -4.003136 2 H s - 69 -2.248759 5 Li s 17 1.954811 1 Li pz - 15 -1.842919 1 Li px 127 1.830001 7 Li s - 11 0.972133 1 Li px 65 -0.959031 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400501D-01 - MO Center= -2.3D-01, -1.1D+00, -7.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.772961 2 H s 98 -1.949351 6 Li s - 10 1.717329 1 Li s 127 -1.401429 7 Li s - 102 -1.132622 6 Li s 6 -0.896845 1 Li s - 131 0.877447 7 Li s 99 0.861367 6 Li px - 14 0.808474 1 Li s 69 -0.783906 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.608298D-01 - MO Center= -5.5D-01, -8.8D-01, -5.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.430429 1 Li s 98 -3.242418 6 Li s - 53 2.646845 4 H s 33 2.425565 2 H s - 69 -1.284562 5 Li s 127 -1.191985 7 Li s - 84 1.089034 5 Li dxy 145 1.072561 7 Li dyz - 12 0.977284 1 Li py 94 -0.753237 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.772893D-01 - MO Center= 1.0D-02, -1.0D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.995905 2 H s 142 0.994115 7 Li dxy - 53 -0.927822 4 H s 113 0.922655 6 Li dxy - 87 -0.890058 5 Li dyz 116 -0.891273 6 Li dyz - 52 -0.637609 4 H s 84 -0.625555 5 Li dxy - 145 0.615488 7 Li dyz 32 0.611624 2 H s - - Vector 68 Occ=0.000000D+00 E= 1.871544D-01 - MO Center= -2.9D-01, -7.9D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.336117 6 Li s 14 -4.614477 1 Li s - 10 2.476794 1 Li s 98 -1.736069 6 Li s - 33 0.970791 2 H s 105 -0.940943 6 Li pz - 103 -0.930601 6 Li px 53 0.888666 4 H s - 87 -0.883554 5 Li dyz 15 -0.876460 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.086395D-01 - MO Center= 9.0D-02, -1.3D+00, 5.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.659582 2 H s 53 3.361530 4 H s - 69 -3.348791 5 Li s 127 -3.256374 7 Li s - 14 3.228058 1 Li s 10 2.611524 1 Li s - 73 -1.754722 5 Li s 94 -1.476822 6 Li s - 131 -1.473832 7 Li s 114 1.285917 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.209195D-01 - MO Center= 3.8D-01, -1.2D+00, 4.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.022224 1 Li s 98 -5.723248 6 Li s - 131 -3.472907 7 Li s 53 3.196700 4 H s - 73 -2.937577 5 Li s 33 2.245838 2 H s - 101 1.389911 6 Li pz 99 1.359004 6 Li px - 115 1.111861 6 Li dyy 114 1.060292 6 Li dxz - - Vector 71 Occ=0.000000D+00 E= 2.233762D-01 - MO Center= -4.1D-01, -1.3D+00, -4.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.032049 4 H s 73 2.949880 5 Li s - 131 -2.881497 7 Li s 33 -2.767255 2 H s - 15 -1.748509 1 Li px 17 1.724137 1 Li pz - 7 -1.233191 1 Li px 84 1.047123 5 Li dxy - 145 -1.038766 7 Li dyz 52 1.014492 4 H s - - Vector 72 Occ=0.000000D+00 E= 2.336708D-01 - MO Center= -3.9D-01, -1.3D+00, -3.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.446199 2 H s 53 6.994684 4 H s - 98 -6.331109 6 Li s 14 3.287848 1 Li s - 6 -2.318431 1 Li s 73 -1.636371 5 Li s - 99 1.524669 6 Li px 101 1.316733 6 Li pz - 94 -1.305561 6 Li s 131 -1.259040 7 Li s - - Vector 73 Occ=0.000000D+00 E= 2.453888D-01 - MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.343127 2 H s 53 -2.399509 4 H s - 32 2.224056 2 H s 127 -2.172513 7 Li s - 69 2.094933 5 Li s 73 -1.946467 5 Li s - 52 -1.848672 4 H s 131 1.188336 7 Li s - 124 -1.112437 7 Li px 95 1.064460 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.505587D-01 - MO Center= -7.6D-01, -1.2D+00, -6.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -1.083043 5 Li s 127 1.084192 7 Li s - 24 1.074691 1 Li dxx 29 -1.078098 1 Li dzz - 32 0.941358 2 H s 33 -0.942876 2 H s - 52 -0.796810 4 H s 128 0.750670 7 Li px - 72 -0.741297 5 Li pz 53 0.722063 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.639141D-01 - MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.061902 1 Li s 102 -4.891180 6 Li s - 116 1.309720 6 Li dyz 113 1.300813 6 Li dxy - 25 1.256322 1 Li dxy 28 1.248265 1 Li dyz - 131 -1.102521 7 Li s 73 -1.088760 5 Li s - 53 -1.001672 4 H s 10 0.948206 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.871140D-01 - MO Center= 3.3D-01, -9.9D-01, 1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 4.834373 6 Li s 102 -4.609901 6 Li s - 52 -4.198802 4 H s 53 -3.927347 4 H s - 32 -3.772404 2 H s 33 -3.649161 2 H s - 131 3.562116 7 Li s 95 -3.298543 6 Li px - 97 -3.244654 6 Li pz 73 2.918713 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.978479D-01 - MO Center= -4.6D-02, -1.1D+00, -1.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.387696 1 Li s 102 -10.457342 6 Li s - 10 -6.056625 1 Li s 6 -4.006255 1 Li s - 7 -3.784718 1 Li px 9 -3.711699 1 Li pz - 94 3.587722 6 Li s 95 -3.427703 6 Li px - 131 -3.287720 7 Li s 98 3.102945 6 Li s - - Vector 78 Occ=0.000000D+00 E= 3.092766D-01 - MO Center= -1.8D-01, -1.2D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.094873 5 Li s 33 -6.323918 2 H s - 131 -5.780607 7 Li s 32 -5.587175 2 H s - 53 5.594900 4 H s 52 5.242569 4 H s - 97 3.134288 6 Li pz 68 -3.100357 5 Li pz - 124 3.094300 7 Li px 65 -3.059070 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.327130D-01 - MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.749111 5 Li s 131 -2.726678 7 Li s - 28 -1.652151 1 Li dyz 25 1.628982 1 Li dxy - 9 -1.601807 1 Li pz 32 1.588053 2 H s - 69 -1.500035 5 Li s 52 -1.467985 4 H s - 7 1.446598 1 Li px 127 1.416050 7 Li s - - Vector 80 Occ=0.000000D+00 E= 3.405210D-01 - MO Center= -4.5D-01, -1.1D+00, -3.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.339583 6 Li s 131 -4.572947 7 Li s - 73 -4.403590 5 Li s 10 -4.233149 1 Li s - 14 3.674775 1 Li s 123 2.957791 7 Li s - 65 2.871216 5 Li s 26 2.697994 1 Li dxz - 127 2.533220 7 Li s 69 2.377948 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.506940D-01 - MO Center= 1.8D-01, 2.2D+00, 1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.241438 1 Li s 102 -7.401550 6 Li s - 98 2.732584 6 Li s 6 -2.523890 1 Li s - 33 -2.301757 2 H s 53 -2.203025 4 H s - 73 -1.760338 5 Li s 94 1.675461 6 Li s - 95 -1.672816 6 Li px 131 -1.625196 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.635564D-01 - MO Center= -5.2D-01, -1.9D-01, -6.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 2.065472 5 Li s 123 1.959512 7 Li s - 53 1.409953 4 H s 6 1.249408 1 Li s - 33 1.024613 2 H s 86 -0.989371 5 Li dyy - 32 -0.980623 2 H s 98 -0.933806 6 Li s - 88 -0.922842 5 Li dzz 144 -0.881981 7 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.791718D-01 - MO Center= -3.1D-01, -4.9D-01, -3.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.896622 5 Li s 131 -10.242178 7 Li s - 15 -3.602034 1 Li px 17 3.432948 1 Li pz - 123 3.024262 7 Li s 65 -2.834235 5 Li s - 33 2.581159 2 H s 53 -2.453754 4 H s - 76 1.747585 5 Li pz 144 -1.686742 7 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.850679D-01 - MO Center= -3.8D-01, -1.1D+00, 3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.133032 1 Li s 73 -3.721721 5 Li s - 131 -3.275488 7 Li s 102 -2.052898 6 Li s - 94 -1.818897 6 Li s 98 -1.515354 6 Li s - 32 1.116874 2 H s 112 1.095988 6 Li dxx - 16 1.021804 1 Li py 126 -0.971783 7 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.860674D-01 - MO Center= 1.0D-01, -1.1D+00, -2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.196898 1 Li s 131 -4.246535 7 Li s - 53 -1.957950 4 H s 94 -1.446059 6 Li s - 117 1.206755 6 Li dzz 98 -1.069375 6 Li s - 102 -1.035466 6 Li s 123 1.033370 7 Li s - 33 0.969543 2 H s 17 0.958987 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.921234D-01 - MO Center= -7.6D-02, -8.6D-01, -3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.904525 6 Li s 33 -2.488116 2 H s - 73 -2.265731 5 Li s 94 -2.255699 6 Li s - 53 -2.025506 4 H s 112 1.938899 6 Li dxx - 115 1.812320 6 Li dyy 117 1.792109 6 Li dzz - 131 -1.640637 7 Li s 9 -1.297519 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.961281D-01 - MO Center= 1.2D+00, -3.3D-01, -1.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.816117 1 Li s 53 1.512276 4 H s - 131 -1.386237 7 Li s 33 1.150584 2 H s - 66 -1.108206 5 Li px 98 -1.089408 6 Li s - 94 -0.936601 6 Li s 96 0.844888 6 Li py - 102 -0.780588 6 Li s 65 -0.746609 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.967824D-01 - MO Center= -1.5D+00, -5.0D-01, 1.1D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.038111 1 Li s 33 1.565897 2 H s - 102 -1.459989 6 Li s 126 -1.367507 7 Li pz - 53 1.022633 4 H s 73 -0.944524 5 Li s - 98 -0.762602 6 Li s 125 0.749326 7 Li py - 121 -0.727990 7 Li py 146 0.714295 7 Li dzz - - Vector 89 Occ=0.000000D+00 E= 4.035614D-01 - MO Center= -5.8D-03, -1.1D+00, -1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.870689 1 Li s 102 -3.201691 6 Li s - 6 -2.179311 1 Li s 33 -1.823771 2 H s - 53 -1.829516 4 H s 26 -1.726623 1 Li dxz - 97 -1.678503 6 Li pz 7 -1.642324 1 Li px - 95 -1.636927 6 Li px 10 -1.574657 1 Li s - - Vector 90 Occ=0.000000D+00 E= 4.214985D-01 - MO Center= -9.9D-01, -1.0D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.189642 4 H s 33 2.047893 2 H s - 97 -1.933606 6 Li pz 7 -1.845929 1 Li px - 52 -1.841503 4 H s 126 1.522588 7 Li pz - 146 -1.470452 7 Li dzz 66 -1.452586 5 Li px - 32 1.437542 2 H s 83 1.356736 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.249423D-01 - MO Center= 2.7D-01, -1.3D+00, -1.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.379018 1 Li dxz 95 2.739251 6 Li px - 9 2.537683 1 Li pz 114 -2.179925 6 Li dxz - 6 2.114311 1 Li s 112 -2.064412 6 Li dxx - 97 2.029599 6 Li pz 7 1.886697 1 Li px - 102 -1.764637 6 Li s 117 -1.690304 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.432305D-01 - MO Center= -8.8D-01, -1.8D+00, -8.7D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.997707 1 Li s 131 -2.004595 7 Li s - 73 -1.890650 5 Li s 8 -1.772457 1 Li py - 26 1.324388 1 Li dxz 32 -1.236967 2 H s - 4 1.202425 1 Li py 12 1.146887 1 Li py - 9 1.128188 1 Li pz 52 -1.022744 4 H s - - Vector 93 Occ=0.000000D+00 E= 4.633067D-01 - MO Center= -4.9D-02, -8.2D-02, -2.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.631213 2 H s 52 4.366493 4 H s - 33 3.248003 2 H s 53 3.044299 4 H s - 98 -2.643756 6 Li s 68 -2.398390 5 Li pz - 124 -2.064037 7 Li px 88 -2.039186 5 Li dzz - 26 -1.897404 1 Li dxz 102 1.875555 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.634933D-01 - MO Center= 2.3D-01, 2.3D+00, 3.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.128649 2 H s 52 2.211702 4 H s - 33 2.090930 2 H s 53 1.600017 4 H s - 98 -1.561273 6 Li s 68 -1.319911 5 Li pz - 124 -1.317460 7 Li px 88 -1.245342 5 Li dzz - 127 -1.173054 7 Li s 26 -1.149138 1 Li dxz - - Vector 95 Occ=0.000000D+00 E= 4.715151D-01 - MO Center= -2.9D-01, -1.5D+00, -6.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.266777 4 H s 32 -5.025034 2 H s - 7 -4.910785 1 Li px 9 4.183994 1 Li pz - 11 2.215421 1 Li px 95 -2.172181 6 Li px - 13 -2.021832 1 Li pz 97 1.884410 6 Li pz - 127 1.748648 7 Li s 25 -1.688502 1 Li dxy - - Vector 96 Occ=0.000000D+00 E= 4.759403D-01 - MO Center= -5.9D-01, -7.1D-01, -3.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.057370 1 Li dzz 24 3.865812 1 Li dxx - 6 -2.769071 1 Li s 9 2.554001 1 Li pz - 10 -2.426467 1 Li s 27 2.223010 1 Li dyy - 97 2.150727 6 Li pz 98 1.898434 6 Li s - 7 1.866820 1 Li px 95 1.790794 6 Li px - - Vector 97 Occ=0.000000D+00 E= 5.004652D-01 - MO Center= -1.1D-01, -1.1D+00, 6.1D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 -2.264376 7 Li px 141 -2.269256 7 Li dxx - 123 2.164778 7 Li s 32 2.085874 2 H s - 65 -2.092717 5 Li s 88 2.054321 5 Li dzz - 68 1.998010 5 Li pz 73 -1.806811 5 Li s - 131 1.769341 7 Li s 146 -1.454994 7 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781633D+00 - MO Center= -3.0D+00, -6.7D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586860 7 Li s 119 0.437597 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781158D+00 - MO Center= 1.5D+00, -6.6D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586835 5 Li s 61 0.437630 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.774330D+00 - MO Center= 1.1D+00, -1.3D+00, 1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587251 6 Li s 90 0.435322 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750530D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587329 1 Li s 2 0.433551 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.481662D-01 - MO Center= 6.5D-01, 3.9D+00, 6.7D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246964 3 H s 148 0.246739 8 H s - 42 0.190481 3 H s 149 0.187649 8 H s - 40 0.181902 3 H s 147 0.181752 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.892000D-01 - MO Center= 1.1D-01, -1.4D+00, -6.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.309165 4 H s 32 0.288577 2 H s - 94 0.188566 6 Li s 6 0.177209 1 Li s - 51 0.175258 4 H s 31 0.162351 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.621207D-01 - MO Center= -3.5D-02, -1.4D+00, 8.2D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.344407 2 H s 52 -0.322770 4 H s - 31 0.193569 2 H s 51 -0.183349 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.584136D-01 - MO Center= -3.2D-01, -3.5D-01, -1.7D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.505283 5 Li s 65 0.465466 5 Li s - 127 0.385877 7 Li s 123 0.360656 7 Li s - 102 -0.226102 6 Li s 53 -0.208632 4 H s - 68 -0.203144 5 Li pz 98 -0.175932 6 Li s - 124 -0.153093 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.550248D-01 - MO Center= -1.6D+00, -3.1D-01, -2.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.578803 7 Li s 73 0.559505 5 Li s - 127 -0.475577 7 Li s 123 -0.464438 7 Li s - 69 0.375894 5 Li s 65 0.359489 5 Li s - 33 0.250812 2 H s 124 0.224399 7 Li px - 53 -0.211723 4 H s 15 -0.204671 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.466200D-01 - MO Center= 1.9D+00, -1.2D+00, 1.8D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.664554 6 Li s 102 0.396592 6 Li s - 94 0.328326 6 Li s 14 -0.184011 1 Li s - 6 -0.182426 1 Li s 99 0.160165 6 Li px - 10 -0.158017 1 Li s - - Vector 11 Occ=0.000000D+00 E=-1.282193D-01 - MO Center= -6.3D-01, -2.5D+00, -7.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.019881 1 Li s 10 0.691694 1 Li s - 102 -0.366010 6 Li s 33 -0.290087 2 H s - 53 -0.288627 4 H s 73 -0.283670 5 Li s - 131 -0.280236 7 Li s 98 0.214087 6 Li s - 6 0.183868 1 Li s 100 -0.162563 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.179575D-01 - MO Center= -5.4D-01, -7.4D-01, -7.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.412936 1 Li s 14 0.250582 1 Li s - 100 0.229998 6 Li py 70 -0.222407 5 Li px - 130 -0.203881 7 Li pz 99 0.159427 6 Li px - 101 0.159302 6 Li pz 71 0.158014 5 Li py - 6 0.150153 1 Li s - - Vector 13 Occ=0.000000D+00 E=-1.083767D-01 - MO Center= -3.9D-02, -6.8D-01, -5.2D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.220570 7 Li s 73 1.208348 5 Li s - 53 -0.651786 4 H s 33 0.624360 2 H s - 17 0.509787 1 Li pz 15 -0.491412 1 Li px - 101 -0.385106 6 Li pz 99 0.371201 6 Li px - 72 0.257977 5 Li pz 128 -0.239370 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.015645D-01 - MO Center= -3.6D-01, -1.3D+00, -3.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.436350 5 Li py 129 -0.426228 7 Li py - 99 -0.262609 6 Li px 101 0.250273 6 Li pz - 70 -0.211314 5 Li px 130 0.210642 7 Li pz - 33 -0.185066 2 H s 53 0.157721 4 H s - - Vector 15 Occ=0.000000D+00 E=-9.451599D-02 - MO Center= 5.7D-01, -5.7D-01, 6.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.190160 6 Li s 14 -1.647318 1 Li s - 43 -0.850009 3 H s 100 0.811888 6 Li py - 150 0.732401 8 H s 98 -0.414036 6 Li s - 103 -0.355299 6 Li px 105 -0.338160 6 Li pz - 12 -0.309985 1 Li py 17 -0.295536 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.862666D-02 - MO Center= -1.8D-01, -5.9D-01, -9.0D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.829293 6 Li s 14 -1.328531 1 Li s - 33 -0.822678 2 H s 53 -0.780210 4 H s - 72 0.498823 5 Li pz 128 0.492732 7 Li px - 127 0.472346 7 Li s 69 0.469869 5 Li s - 12 -0.450415 1 Li py 103 -0.428156 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.544672D-02 - MO Center= 4.0D-01, -1.1D+00, 3.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.204777 4 H s 33 1.189667 2 H s - 73 1.150566 5 Li s 131 -0.928820 7 Li s - 101 -0.849478 6 Li pz 99 0.829210 6 Li px - 70 -0.455228 5 Li px 130 0.442029 7 Li pz - 74 -0.350971 5 Li px 76 0.350962 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.437756D-02 - MO Center= 2.4D-01, -6.5D-01, 2.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.729564 6 Li s 73 -2.370234 5 Li s - 131 -2.276693 7 Li s 150 1.075929 8 H s - 43 -0.985246 3 H s 14 0.830367 1 Li s - 69 -0.817466 5 Li s 127 -0.753427 7 Li s - 10 0.660368 1 Li s 104 0.657545 6 Li py - - Vector 19 Occ=0.000000D+00 E=-6.966513D-02 - MO Center= 1.7D+00, 6.6D-01, 1.6D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.434882 1 Li s 102 -6.970916 6 Li s - 103 0.964500 6 Li px 150 -0.965209 8 H s - 105 0.943928 6 Li pz 73 -0.887741 5 Li s - 15 0.773545 1 Li px 10 0.757364 1 Li s - 98 0.759801 6 Li s 43 0.720782 3 H s - - Vector 20 Occ=0.000000D+00 E=-6.564608D-02 - MO Center= -8.6D-01, -8.5D-01, -9.1D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.457327 6 Li s 14 -2.922283 1 Li s - 73 -1.878154 5 Li s 131 -1.617829 7 Li s - 15 -1.262123 1 Li px 17 -1.230364 1 Li pz - 43 -0.933338 3 H s 98 0.728832 6 Li s - 150 0.682147 8 H s 13 -0.658912 1 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.389560D-02 - MO Center= 1.3D-01, -7.6D-01, -4.3D-03, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.011046 1 Li s 73 -4.536362 5 Li s - 131 -4.314938 7 Li s 102 4.139908 6 Li s - 98 1.832664 6 Li s 33 -1.501964 2 H s - 53 -1.478673 4 H s 43 -1.293610 3 H s - 76 -1.024360 5 Li pz 132 -0.971636 7 Li px - - Vector 22 Occ=0.000000D+00 E=-5.913428D-02 - MO Center= 4.5D-01, 1.0D-01, 4.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.095704 7 Li s 73 2.912465 5 Li s - 105 1.534750 6 Li pz 103 -1.422172 6 Li px - 132 -1.254034 7 Li px 76 1.215750 5 Li pz - 101 1.135068 6 Li pz 99 -1.089120 6 Li px - 17 -0.843379 1 Li pz 15 0.831497 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.350127D-02 - MO Center= -1.0D+00, -8.5D-01, -1.1D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.527596 1 Li s 102 -1.050930 6 Li s - 10 0.940459 1 Li s 98 0.889189 6 Li s - 74 0.698125 5 Li px 134 0.696205 7 Li pz - 15 -0.554025 1 Li px 69 -0.528748 5 Li s - 127 -0.486910 7 Li s 103 0.481128 6 Li px - - Vector 24 Occ=0.000000D+00 E=-5.148298D-02 - MO Center= 2.5D+00, -5.8D-01, 2.3D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.463172 6 Li s 14 -14.576948 1 Li s - 103 -3.475691 6 Li px 105 -3.309718 6 Li pz - 10 -3.285041 1 Li s 98 3.168059 6 Li s - 17 -2.246804 1 Li pz 15 -2.181317 1 Li px - 43 -1.731470 3 H s 150 1.723283 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.959483D-02 - MO Center= -1.5D+00, 2.2D-01, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.740822 5 Li s 76 1.283366 5 Li pz - 131 -1.249574 7 Li s 132 -1.150384 7 Li px - 103 -0.893782 6 Li px 105 0.826057 6 Li pz - 72 0.814208 5 Li pz 69 0.796442 5 Li s - 128 -0.780261 7 Li px 127 -0.738878 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.744065D-02 - MO Center= -1.9D+00, -2.2D+00, -2.2D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.946458 1 Li s 102 -5.168888 6 Li s - 131 -3.195097 7 Li s 10 2.793866 1 Li s - 73 -2.749188 5 Li s 16 1.730196 1 Li py - 17 1.567399 1 Li pz 15 1.176425 1 Li px - 134 1.152247 7 Li pz 74 1.125093 5 Li px - - Vector 27 Occ=0.000000D+00 E=-4.569361D-02 - MO Center= -1.1D+00, -2.5D+00, -9.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.839551 1 Li px 17 -1.563858 1 Li pz - 105 1.275882 6 Li pz 103 -0.952023 6 Li px - 102 -0.920863 6 Li s 131 0.921558 7 Li s - 73 -0.894615 5 Li s 14 0.863070 1 Li s - 75 -0.523412 5 Li py 133 0.449901 7 Li py - - Vector 28 Occ=0.000000D+00 E=-4.281820D-02 - MO Center= 5.2D-01, -1.4D+00, 7.4D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.154438 1 Li px 17 -2.084790 1 Li pz - 105 1.761091 6 Li pz 103 -1.730779 6 Li px - 133 -1.049626 7 Li py 75 1.042259 5 Li py - 132 -1.030582 7 Li px 76 0.918077 5 Li pz - 131 -0.793837 7 Li s 14 0.627232 1 Li s - - Vector 29 Occ=0.000000D+00 E=-3.837630D-02 - MO Center= 6.0D-02, -9.7D-01, 8.1D-02, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.321081 1 Li s 102 -8.149745 6 Li s - 131 -7.701315 7 Li s 73 -7.175670 5 Li s - 16 4.271613 1 Li py 17 1.999588 1 Li pz - 104 1.817175 6 Li py 15 1.681860 1 Li px - 103 1.566095 6 Li px 105 1.491721 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.781076D-02 - MO Center= -1.5D+00, -1.8D+00, -1.4D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.938777 6 Li s 131 -8.884579 7 Li s - 14 8.600569 1 Li s 73 -8.282148 5 Li s - 16 3.403452 1 Li py 132 -2.273300 7 Li px - 76 -2.250654 5 Li pz 105 -1.364201 6 Li pz - 103 -1.279770 6 Li px 104 -1.183003 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.207177D-02 - MO Center= -1.5D-01, -1.3D+00, 1.0D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.492723 1 Li s 73 -16.323103 5 Li s - 131 -15.769803 7 Li s 102 -8.902405 6 Li s - 15 5.189209 1 Li px 17 4.845653 1 Li pz - 76 -4.522217 5 Li pz 132 -4.517347 7 Li px - 10 3.214196 1 Li s 104 2.799402 6 Li py - - Vector 32 Occ=0.000000D+00 E=-2.954441D-02 - MO Center= -3.4D-01, -2.7D+00, -4.4D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.162863 5 Li s 131 -44.633035 7 Li s - 15 -18.816548 1 Li px 17 18.789612 1 Li pz - 74 -6.406838 5 Li px 134 6.121868 7 Li pz - 76 5.635429 5 Li pz 132 -5.462759 7 Li px - 75 -5.254827 5 Li py 133 5.113913 7 Li py - - Vector 33 Occ=0.000000D+00 E=-2.809423D-02 - MO Center= -1.0D+00, -1.4D+00, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 52.025583 1 Li s 102 -25.418834 6 Li s - 73 -13.271195 5 Li s 131 -12.855957 7 Li s - 105 4.491749 6 Li pz 103 4.251139 6 Li px - 15 3.958506 1 Li px 16 3.728873 1 Li py - 17 3.722094 1 Li pz 74 3.457812 5 Li px - - Vector 34 Occ=0.000000D+00 E=-2.684342D-02 - MO Center= -1.4D-01, -4.4D-01, 1.2D-01, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 9.013634 7 Li s 73 -7.959539 5 Li s - 17 -6.512289 1 Li pz 15 6.001274 1 Li px - 103 -4.275617 6 Li px 134 -4.277524 7 Li pz - 74 4.030575 5 Li px 105 3.906673 6 Li pz - 14 -2.430012 1 Li s 102 1.354196 6 Li s - - Vector 35 Occ=0.000000D+00 E=-2.624824D-02 - MO Center= -3.9D-01, 1.5D-01, 6.5D-02, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.418009 1 Li s 131 -13.793585 7 Li s - 73 -9.533504 5 Li s 10 -4.708874 1 Li s - 134 3.776811 7 Li pz 74 3.161384 5 Li px - 16 2.581821 1 Li py 69 2.434122 5 Li s - 132 -2.225607 7 Li px 127 2.182637 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.480889D-02 - MO Center= -9.8D-01, -1.0D+00, -1.2D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 46.571324 6 Li s 14 -20.741993 1 Li s - 73 -14.449012 5 Li s 131 -11.612576 7 Li s - 105 -7.753790 6 Li pz 103 -7.452995 6 Li px - 17 -6.546435 1 Li pz 15 -6.044418 1 Li px - 76 -3.310631 5 Li pz 132 -2.629478 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.347736D-02 - MO Center= -1.4D+00, -2.6D-01, -1.9D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.582080 7 Li s 73 17.084935 5 Li s - 76 5.190330 5 Li pz 132 -5.105006 7 Li px - 103 -3.335148 6 Li px 15 -2.951222 1 Li px - 53 2.889990 4 H s 105 2.838463 6 Li pz - 33 -2.767571 2 H s 17 2.447164 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.254511D-02 - MO Center= 1.8D+00, -7.5D-01, 1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.765953 1 Li s 73 -8.717098 5 Li s - 98 -8.049841 6 Li s 131 -7.776559 7 Li s - 10 6.186356 1 Li s 102 3.557759 6 Li s - 99 2.962374 6 Li px 16 2.754816 1 Li py - 101 2.747844 6 Li pz 33 2.594530 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.542926D-02 - MO Center= -2.0D+00, -7.5D-01, -2.1D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.313112 1 Li s 73 -20.849669 5 Li s - 131 -19.181923 7 Li s 102 6.496422 6 Li s - 16 5.408500 1 Li py 10 -5.081275 1 Li s - 76 -4.096767 5 Li pz 132 -3.915286 7 Li px - 74 3.779393 5 Li px 134 3.442602 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.521193D-02 - MO Center= -3.3D-01, 5.1D-01, -3.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.781257 7 Li s 73 20.721904 5 Li s - 17 10.190281 1 Li pz 15 -9.876564 1 Li px - 69 -5.652187 5 Li s 127 5.511348 7 Li s - 13 -4.226403 1 Li pz 134 4.208395 7 Li pz - 74 -3.988770 5 Li px 11 3.965908 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.155511D-02 - MO Center= 2.9D-01, 8.7D-01, 3.3D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.255796 1 Li s 131 -6.111962 7 Li s - 98 -6.003543 6 Li s 10 5.695638 1 Li s - 73 -5.630475 5 Li s 102 -5.495909 6 Li s - 16 3.338608 1 Li py 134 2.368877 7 Li pz - 74 2.287952 5 Li px 11 1.939519 1 Li px - - Vector 42 Occ=0.000000D+00 E=-1.090017D-03 - MO Center= -2.6D-02, -1.8D+00, -3.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.075355 1 Li s 131 -5.751270 7 Li s - 102 5.157934 6 Li s 73 -4.750966 5 Li s - 53 1.603211 4 H s 132 -1.358661 7 Li px - 76 -1.334679 5 Li pz 33 1.036375 2 H s - 98 -0.940760 6 Li s 12 0.913101 1 Li py - - Vector 43 Occ=0.000000D+00 E= 2.747950D-03 - MO Center= 1.1D+00, 1.4D-01, 6.6D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.004876 6 Li s 14 -21.788796 1 Li s - 103 -4.685113 6 Li px 105 -4.477272 6 Li pz - 69 -4.437705 5 Li s 127 -3.892634 7 Li s - 15 -3.404357 1 Li px 53 3.228677 4 H s - 98 -2.806747 6 Li s 131 -2.535766 7 Li s - - Vector 44 Occ=0.000000D+00 E= 4.776787D-03 - MO Center= -1.8D-01, -2.5D+00, -1.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.172242 5 Li s 131 -24.941701 7 Li s - 17 12.478936 1 Li pz 15 -11.731403 1 Li px - 33 -4.940587 2 H s 53 4.754329 4 H s - 74 -3.502442 5 Li px 134 3.488731 7 Li pz - 133 3.143479 7 Li py 75 -2.914426 5 Li py - - Vector 45 Occ=0.000000D+00 E= 7.048036D-03 - MO Center= -1.1D+00, -2.8D-01, -5.5D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.057762 1 Li s 102 -10.005863 6 Li s - 73 -4.227867 5 Li s 15 3.537942 1 Li px - 10 -2.448761 1 Li s 128 1.778112 7 Li px - 103 1.633323 6 Li px 72 1.602380 5 Li pz - 69 1.539248 5 Li s 105 1.430061 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.638297D-03 - MO Center= -1.1D+00, -2.4D+00, -1.0D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.461245 5 Li s 131 -5.938149 7 Li s - 102 -3.426696 6 Li s 33 -2.950726 2 H s - 14 2.777010 1 Li s 53 2.741873 4 H s - 105 2.379841 6 Li pz 127 1.524368 7 Li s - 11 -1.227477 1 Li px 103 -1.202788 6 Li px - - Vector 47 Occ=0.000000D+00 E= 1.582113D-02 - MO Center= -7.3D-01, -3.5D-01, -6.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.990206 7 Li s 73 11.897796 5 Li s - 17 3.524828 1 Li pz 53 3.486125 4 H s - 15 -3.209632 1 Li px 33 -3.131489 2 H s - 132 -2.317887 7 Li px 134 2.130773 7 Li pz - 76 2.116052 5 Li pz 74 -1.937301 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.735520D-02 - MO Center= 5.7D-01, -1.6D+00, 6.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.437678 6 Li s 73 -17.702977 5 Li s - 131 -17.683412 7 Li s 14 13.652535 1 Li s - 98 -7.627449 6 Li s 76 -4.371567 5 Li pz - 132 -4.295098 7 Li px 105 -3.282615 6 Li pz - 103 -3.220688 6 Li px 16 3.105050 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.376279D-02 - MO Center= -9.9D-01, -1.3D+00, -9.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.472302 1 Li s 102 -28.737662 6 Li s - 17 5.576894 1 Li pz 15 5.095532 1 Li px - 103 4.889781 6 Li px 105 4.744035 6 Li pz - 10 -4.671022 1 Li s 98 4.580159 6 Li s - 16 3.071118 1 Li py 131 -1.941582 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.872793D-02 - MO Center= -9.9D-01, -8.2D-01, -7.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -22.856298 7 Li s 73 21.710961 5 Li s - 17 9.776093 1 Li pz 15 -9.669486 1 Li px - 53 -4.447295 4 H s 134 4.193405 7 Li pz - 74 -3.932722 5 Li px 33 3.850373 2 H s - 133 2.456846 7 Li py 75 -2.288243 5 Li py - - Vector 51 Occ=0.000000D+00 E= 2.976300D-02 - MO Center= 3.6D-02, -1.0D+00, -4.9D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.493282 5 Li s 131 -24.499017 7 Li s - 15 -9.459119 1 Li px 14 -8.841146 1 Li s - 17 8.266233 1 Li pz 76 5.068627 5 Li pz - 127 4.892820 7 Li s 132 -4.318441 7 Li px - 103 -3.846961 6 Li px 69 -3.390523 5 Li s - - Vector 52 Occ=0.000000D+00 E= 3.017329D-02 - MO Center= -2.3D-01, -5.6D-01, -4.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.190855 1 Li s 131 -12.292335 7 Li s - 102 -6.830143 6 Li s 98 5.042044 6 Li s - 73 -4.358627 5 Li s 69 -3.457448 5 Li s - 17 2.511381 1 Li pz 16 2.438705 1 Li py - 10 -2.316157 1 Li s 101 -2.278227 6 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.324036D-02 - MO Center= -4.0D-01, -2.2D+00, -1.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.137866 1 Li s 102 -16.459217 6 Li s - 131 -13.532911 7 Li s 73 -9.731410 5 Li s - 33 4.743844 2 H s 53 3.960089 4 H s - 17 3.903513 1 Li pz 98 -3.347893 6 Li s - 105 2.716429 6 Li pz 134 2.715493 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.883454D-02 - MO Center= -6.5D-01, -1.4D+00, -6.0D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.306314 1 Li s 73 -12.234255 5 Li s - 131 -12.243383 7 Li s 10 -10.582549 1 Li s - 33 -5.599534 2 H s 53 -5.286432 4 H s - 69 5.032672 5 Li s 127 5.044535 7 Li s - 98 4.166175 6 Li s 16 2.886471 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.652336D-02 - MO Center= -8.2D-01, -1.2D+00, -7.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.434756 1 Li s 131 -7.526265 7 Li s - 98 -6.752461 6 Li s 73 -6.462847 5 Li s - 53 4.836769 4 H s 33 4.491224 2 H s - 102 3.155548 6 Li s 16 2.812535 1 Li py - 10 -1.981002 1 Li s 12 -1.963008 1 Li py - - Vector 56 Occ=0.000000D+00 E= 6.361596D-02 - MO Center= -7.1D-02, -6.0D-01, -1.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.225462 5 Li s 131 -7.057288 7 Li s - 33 -5.334680 2 H s 69 -4.937211 5 Li s - 127 4.643034 7 Li s 53 4.460442 4 H s - 17 2.226083 1 Li pz 15 -2.182189 1 Li px - 76 1.812473 5 Li pz 72 -1.781746 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.552914D-02 - MO Center= -4.1D-01, -6.7D-01, -4.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.650242 1 Li s 53 -6.124140 4 H s - 33 -5.883724 2 H s 102 3.359203 6 Li s - 14 -2.178908 1 Li s 11 2.027741 1 Li px - 13 1.932715 1 Li pz 94 1.529879 6 Li s - 150 -1.427190 8 H s 12 1.256781 1 Li py - - Vector 58 Occ=0.000000D+00 E= 8.060359D-02 - MO Center= 2.8D-01, 2.0D+00, 2.7D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.690483 6 Li s 73 -6.958861 5 Li s - 53 4.976120 4 H s 33 4.863146 2 H s - 131 -4.479728 7 Li s 150 -4.391259 8 H s - 14 -4.353092 1 Li s 43 4.042824 3 H s - 127 -3.404645 7 Li s 103 -2.950297 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.120462D-02 - MO Center= -5.6D-01, -1.4D+00, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.005297 7 Li s 69 5.083889 5 Li s - 73 -4.825738 5 Li s 127 -4.210982 7 Li s - 13 4.162426 1 Li pz 11 -3.511330 1 Li px - 15 3.364862 1 Li px 102 -3.156217 6 Li s - 17 -3.050805 1 Li pz 70 -1.751396 5 Li px - - Vector 60 Occ=0.000000D+00 E= 8.973506D-02 - MO Center= 3.5D-02, -1.4D-01, -1.7D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.196331 1 Li s 102 -5.634389 6 Li s - 98 -5.585936 6 Li s 33 2.967962 2 H s - 53 2.969644 4 H s 10 2.885307 1 Li s - 131 -2.508844 7 Li s 73 -2.395036 5 Li s - 43 -2.317835 3 H s 150 2.202249 8 H s - - Vector 61 Occ=0.000000D+00 E= 1.075485D-01 - MO Center= -5.6D-01, -8.4D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.601760 2 H s 53 -2.581081 4 H s - 13 -1.066184 1 Li pz 11 0.929860 1 Li px - 32 -0.876434 2 H s 52 0.840761 4 H s - 83 0.526471 5 Li dxx 146 -0.515417 7 Li dzz - 143 -0.499445 7 Li dxz 85 0.476861 5 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.200709D-01 - MO Center= -1.4D-01, -1.2D+00, -2.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.487246 2 H s 10 3.233204 1 Li s - 53 -2.694509 4 H s 13 1.223876 1 Li pz - 94 1.162955 6 Li s 11 0.902633 1 Li px - 98 -0.852322 6 Li s 95 -0.775876 6 Li px - 101 0.760032 6 Li pz 124 0.693239 7 Li px - - Vector 63 Occ=0.000000D+00 E= 1.272199D-01 - MO Center= -6.3D-01, -8.6D-01, -3.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.578131 4 H s 73 -2.428671 5 Li s - 131 2.365271 7 Li s 11 -2.192608 1 Li px - 13 1.961780 1 Li pz 33 -1.834672 2 H s - 127 -1.827705 7 Li s 69 1.659536 5 Li s - 15 1.455603 1 Li px 17 -1.426513 1 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.331891D-01 - MO Center= -6.4D-01, -1.1D+00, -2.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.823242 4 H s 33 -4.373650 2 H s - 73 2.970987 5 Li s 131 -2.827930 7 Li s - 69 -1.716098 5 Li s 127 1.357380 7 Li s - 17 1.180824 1 Li pz 15 -1.100801 1 Li px - 65 -0.786716 5 Li s 95 -0.756861 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.339097D-01 - MO Center= -2.8D-01, -1.0D+00, -6.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.948727 1 Li s 98 -2.676623 6 Li s - 33 2.433972 2 H s 127 -1.733937 7 Li s - 14 1.565931 1 Li s 69 -1.420820 5 Li s - 102 -1.350285 6 Li s 53 1.199249 4 H s - 99 1.053702 6 Li px 101 0.925919 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.507694D-01 - MO Center= -5.8D-01, -8.6D-01, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.610410 6 Li s 53 -3.279933 4 H s - 10 -3.210862 1 Li s 33 -2.921920 2 H s - 69 1.338016 5 Li s 127 1.218701 7 Li s - 84 -1.119966 5 Li dxy 145 -1.116669 7 Li dyz - 12 -1.018775 1 Li py 6 0.892877 1 Li s - - Vector 67 Occ=0.000000D+00 E= 1.721638D-01 - MO Center= -1.3D-02, -1.1D+00, 1.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.355771 2 H s 53 -1.321889 4 H s - 131 1.070488 7 Li s 142 1.074296 7 Li dxy - 52 -1.048839 4 H s 73 -1.010297 5 Li s - 32 1.001977 2 H s 87 -0.967380 5 Li dyz - 113 0.920259 6 Li dxy 116 -0.853888 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.791799D-01 - MO Center= -2.6D-01, -7.6D-01, -3.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.906581 6 Li s 14 -3.053402 1 Li s - 10 2.042473 1 Li s 98 -1.570177 6 Li s - 73 -1.005894 5 Li s 87 -0.991384 5 Li dyz - 105 -0.878293 6 Li pz 103 -0.848682 6 Li px - 142 -0.822593 7 Li dxy 131 -0.743379 7 Li s - - Vector 69 Occ=0.000000D+00 E= 2.063125D-01 - MO Center= 1.3D-02, -1.2D+00, 5.8D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.175075 5 Li s 127 -3.171586 7 Li s - 10 3.054192 1 Li s 33 2.658489 2 H s - 53 2.460686 4 H s 14 2.438495 1 Li s - 114 1.307431 6 Li dxz 72 -1.208013 5 Li pz - 128 -1.204170 7 Li px 73 -1.179719 5 Li s - - Vector 70 Occ=0.000000D+00 E= 2.193460D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.624836 4 H s 131 -3.817402 7 Li s - 33 -3.073704 2 H s 73 3.076375 5 Li s - 17 1.978646 1 Li pz 15 -1.802415 1 Li px - 7 -1.403217 1 Li px 52 1.267028 4 H s - 9 1.209370 1 Li pz 145 -1.024010 7 Li dyz - - Vector 71 Occ=0.000000D+00 E= 2.213144D-01 - MO Center= 1.9D-01, -1.1D+00, 2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.021571 1 Li s 98 -4.700347 6 Li s - 73 -3.028653 5 Li s 131 -2.515094 7 Li s - 33 1.783311 2 H s 53 1.466180 4 H s - 127 1.450540 7 Li s 99 1.261953 6 Li px - 69 1.227756 5 Li s 101 1.073384 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.314843D-01 - MO Center= -2.9D-01, -1.4D+00, -2.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.576805 2 H s 53 7.331038 4 H s - 98 -7.011370 6 Li s 14 4.362493 1 Li s - 6 -2.207107 1 Li s 73 -1.736492 5 Li s - 99 1.677250 6 Li px 131 -1.649585 7 Li s - 94 -1.526621 6 Li s 65 -1.473318 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.453853D-01 - MO Center= 1.9D-02, -1.0D+00, 9.0D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.548364 2 H s 127 -2.895230 7 Li s - 69 2.775480 5 Li s 73 -2.584498 5 Li s - 53 -2.453477 4 H s 131 1.928023 7 Li s - 32 1.648884 2 H s 52 -1.343911 4 H s - 72 1.135465 5 Li pz 128 -1.137181 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.561278D-01 - MO Center= -9.1D-01, -1.5D+00, -9.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.451982 1 Li dxx 29 -1.435575 1 Li dzz - 32 1.335093 2 H s 52 -1.112082 4 H s - 7 0.596682 1 Li px 9 -0.513136 1 Li pz - 83 0.448559 5 Li dxx 146 -0.417837 7 Li dzz - 85 0.346765 5 Li dxz 69 -0.325621 5 Li s - - Vector 75 Occ=0.000000D+00 E= 2.664996D-01 - MO Center= -3.7D-01, -1.3D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.733890 1 Li s 102 -4.403658 6 Li s - 53 -2.293596 4 H s 33 -2.173928 2 H s - 116 1.226660 6 Li dyz 113 1.212804 6 Li dxy - 25 1.186409 1 Li dxy 28 1.179354 1 Li dyz - 98 1.106872 6 Li s 10 1.040874 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.762888D-01 - MO Center= 2.5D-01, -9.3D-01, -2.0D-03, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 94 -4.710467 6 Li s 52 4.453284 4 H s - 102 4.396549 6 Li s 53 4.029925 4 H s - 32 3.816085 2 H s 33 3.609782 2 H s - 131 -3.413287 7 Li s 97 3.278526 6 Li pz - 95 3.243314 6 Li px 65 -3.043923 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.918255D-01 - MO Center= -3.1D-02, -1.1D+00, -1.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.921117 1 Li s 102 -11.070939 6 Li s - 10 -5.734613 1 Li s 131 -4.207729 7 Li s - 6 -3.958591 1 Li s 7 -3.849912 1 Li px - 9 -3.826915 1 Li pz 95 -3.710130 6 Li px - 94 3.509862 6 Li s 53 2.954956 4 H s - - Vector 78 Occ=0.000000D+00 E= 2.980589D-01 - MO Center= -4.3D-01, -1.2D+00, -3.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.176334 5 Li s 131 -7.038171 7 Li s - 33 -6.259429 2 H s 32 -5.697988 2 H s - 52 4.731661 4 H s 53 4.740863 4 H s - 14 -3.797511 1 Li s 124 3.249042 7 Li px - 97 3.196621 6 Li pz 68 -2.960103 5 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.297552D-01 - MO Center= -6.8D-01, -6.9D-01, -4.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.398552 6 Li s 131 -4.955965 7 Li s - 73 -4.189141 5 Li s 10 -3.233589 1 Li s - 123 2.990852 7 Li s 65 2.695593 5 Li s - 14 2.644736 1 Li s 26 2.405661 1 Li dxz - 127 1.938422 7 Li s 94 -1.836676 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.340444D-01 - MO Center= -8.0D-01, -1.2D+00, -7.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.685131 7 Li s 73 3.630576 5 Li s - 127 1.791605 7 Li s 69 -1.759635 5 Li s - 17 1.718934 1 Li pz 15 -1.658073 1 Li px - 28 -1.637995 1 Li dyz 25 1.595265 1 Li dxy - 9 -1.499406 1 Li pz 7 1.347699 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.457239D-01 - MO Center= -2.0D-01, 8.5D-01, -1.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.643446 1 Li s 102 -4.991878 6 Li s - 73 -3.473600 5 Li s 6 -2.662280 1 Li s - 10 -2.604936 1 Li s 131 -2.566146 7 Li s - 98 2.313335 6 Li s 33 -1.963339 2 H s - 53 -1.587414 4 H s 69 1.502052 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.514757D-01 - MO Center= -3.4D-02, 3.0D-01, -3.3D-03, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.645014 6 Li s 10 -2.137583 1 Li s - 53 -1.189091 4 H s 73 -1.107452 5 Li s - 33 -1.091187 2 H s 6 -1.067956 1 Li s - 26 1.066641 1 Li dxz 149 0.894591 8 H s - 42 0.828754 3 H s 27 0.811754 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.573834D-01 - MO Center= -3.9D-01, -3.2D-01, -3.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.836803 7 Li s 73 10.680459 5 Li s - 17 3.700758 1 Li pz 15 -3.623573 1 Li px - 53 -3.578708 4 H s 33 3.525635 2 H s - 123 2.246498 7 Li s 52 -2.202960 4 H s - 32 2.147808 2 H s 65 -2.074075 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.648228D-01 - MO Center= -6.2D-01, -8.4D-01, -7.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.292999 7 Li s 73 1.259527 5 Li s - 67 -1.011139 5 Li py 125 0.995157 7 Li py - 66 0.845436 5 Li px 32 0.834780 2 H s - 126 -0.820608 7 Li pz 63 0.785862 5 Li py - 71 0.771081 5 Li py 121 -0.755104 7 Li py - - Vector 85 Occ=0.000000D+00 E= 3.706845D-01 - MO Center= -4.0D-01, -1.9D-01, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.356040 1 Li s 102 -4.250080 6 Li s - 73 -3.179157 5 Li s 131 -2.945629 7 Li s - 33 -2.657522 2 H s 53 -2.410560 4 H s - 6 -1.524597 1 Li s 69 1.257589 5 Li s - 112 1.176493 6 Li dxx 127 1.163846 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.771308D-01 - MO Center= -5.7D-01, -9.5D-01, -3.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.793193 1 Li s 102 -2.352624 6 Li s - 98 -2.329283 6 Li s 73 -2.261975 5 Li s - 53 2.249441 4 H s 131 -2.081983 7 Li s - 33 2.008469 2 H s 10 1.479185 1 Li s - 94 -1.306577 6 Li s 32 1.136013 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.830768D-01 - MO Center= 1.6D-01, -1.0D+00, 1.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.110107 4 H s 33 -1.878639 2 H s - 14 -1.592246 1 Li s 73 0.855599 5 Li s - 117 -0.754132 6 Li dzz 11 -0.721544 1 Li px - 99 -0.651003 6 Li px 51 0.628686 4 H s - 131 0.630351 7 Li s 31 -0.570732 2 H s - - Vector 88 Occ=0.000000D+00 E= 3.860060D-01 - MO Center= -4.1D-02, -7.6D-01, -3.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.063980 1 Li s 131 -4.215797 7 Li s - 73 -4.136689 5 Li s 102 3.812872 6 Li s - 94 -2.922426 6 Li s 98 -2.241225 6 Li s - 112 2.167435 6 Li dxx 115 2.050496 6 Li dyy - 117 2.031787 6 Li dzz 9 -1.466885 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.924624D-01 - MO Center= 4.3D-01, -1.2D+00, 4.7D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.668844 1 Li s 102 -4.205855 6 Li s - 96 1.433427 6 Li py 100 -1.079458 6 Li py - 92 -1.064878 6 Li py 15 0.875975 1 Li px - 17 0.878148 1 Li pz 65 -0.872670 5 Li s - 10 -0.859636 1 Li s 123 -0.856588 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.068722D-01 - MO Center= -5.8D-01, -9.9D-01, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.002747 4 H s 97 -1.917992 6 Li pz - 32 1.903371 2 H s 53 -1.800778 4 H s - 33 1.746243 2 H s 66 -1.703757 5 Li px - 95 1.671611 6 Li px 126 1.679509 7 Li pz - 7 -1.549273 1 Li px 146 -1.492238 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.149622D-01 - MO Center= -5.9D-01, -1.7D+00, -6.0D-01, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.736206 1 Li s 73 -1.963581 5 Li s - 26 -1.816174 1 Li dxz 131 -1.818264 7 Li s - 6 -1.664508 1 Li s 8 -1.177108 1 Li py - 94 0.959820 6 Li s 4 0.896719 1 Li py - 114 0.880411 6 Li dxz 12 0.828356 1 Li py - - Vector 92 Occ=0.000000D+00 E= 4.218905D-01 - MO Center= -2.7D-01, -1.6D+00, -2.5D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.404612 1 Li dxz 95 2.925051 6 Li px - 9 2.761483 1 Li pz 97 2.712264 6 Li pz - 7 2.693559 1 Li px 114 -2.496708 6 Li dxz - 112 -2.048509 6 Li dxx 117 -1.915986 6 Li dzz - 6 1.757760 1 Li s 33 1.407796 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.509038D-01 - MO Center= -3.4D-01, -1.4D+00, -5.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.829881 2 H s 52 4.498197 4 H s - 33 3.711994 2 H s 53 3.378798 4 H s - 68 -2.918203 5 Li pz 26 -2.691702 1 Li dxz - 124 -2.665882 7 Li px 88 -2.375280 5 Li dzz - 98 -2.384729 6 Li s 102 2.348897 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.620778D-01 - MO Center= 5.6D-01, 3.6D+00, 5.9D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.052358 7 Li s 69 1.043108 5 Li s - 32 0.823864 2 H s 52 -0.783223 4 H s - 13 0.587905 1 Li pz 11 -0.561026 1 Li px - 9 -0.502313 1 Li pz 72 0.412296 5 Li pz - 128 -0.412707 7 Li px 154 -0.405552 8 H px - - Vector 95 Occ=0.000000D+00 E= 4.663203D-01 - MO Center= -5.0D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -5.594938 4 H s 32 5.358917 2 H s - 9 -4.741446 1 Li pz 7 4.470174 1 Li px - 13 2.235484 1 Li pz 97 -2.164069 6 Li pz - 11 -2.144571 1 Li px 95 1.831459 6 Li px - 127 -1.793488 7 Li s 28 -1.734175 1 Li dyz - - Vector 96 Occ=0.000000D+00 E= 4.683136D-01 - MO Center= -3.6D-01, -5.2D-01, -5.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.959205 1 Li dxx 29 3.779658 1 Li dzz - 52 -3.074267 4 H s 7 2.878464 1 Li px - 6 -2.600599 1 Li s 98 2.590587 6 Li s - 10 -2.484620 1 Li s 32 -2.389976 2 H s - 9 2.214557 1 Li pz 27 2.191776 1 Li dyy - - Vector 97 Occ=0.000000D+00 E= 4.895401D-01 - MO Center= -1.1D-01, -1.1D+00, 5.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -2.217849 7 Li s 141 2.191688 7 Li dxx - 65 2.139656 5 Li s 124 2.133689 7 Li px - 88 -2.002467 5 Li dzz 68 -1.893007 5 Li pz - 32 -1.815900 2 H s 131 -1.667467 7 Li s - 73 1.653736 5 Li s 146 1.422775 7 Li dzz - - Vector 98 Occ=0.000000D+00 E= 5.078217D-01 - MO Center= 4.3D-01, 2.5D+00, 4.5D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.749025 6 Li s 98 3.511565 6 Li s - 24 -1.986395 1 Li dxx 29 -1.975468 1 Li dzz - 33 -1.909257 2 H s 53 -1.913372 4 H s - 7 -1.498329 1 Li px 32 1.484630 2 H s - 52 1.490940 4 H s 9 -1.457700 1 Li pz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.751 0.904 0.740 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.767 0.876 0.949 0.971 0.948 0.756 0.875 0.687 0.683 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 30 29 - overlap 0.581 0.665 0.695 0.687 0.661 0.719 0.850 0.817 0.838 0.795 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 40 - overlap 0.716 0.862 0.586 0.899 0.590 0.864 0.700 0.818 0.881 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 50 - overlap 0.940 0.759 0.878 0.777 0.747 0.975 0.894 0.683 0.720 0.698 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 56 54 59 57 58 60 - overlap 0.899 0.713 0.935 0.868 0.922 0.830 0.934 0.727 0.751 0.957 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.969 0.951 0.947 0.946 0.979 0.987 0.989 0.986 0.990 0.972 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 80 79 - overlap 0.978 0.971 0.868 0.856 0.976 0.983 0.989 0.968 0.989 0.831 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 84 84 89 90 - overlap 0.923 0.866 0.948 0.638 0.735 0.861 0.482 0.587 0.701 0.896 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 93 94 95 96 97 98 100 99 - overlap 0.669 0.708 0.787 0.856 0.978 0.927 0.997 0.995 0.922 0.915 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.986 0.982 0.999 0.999 0.997 0.996 0.940 0.939 1.000 0.996 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 120 117 118 119 123 - overlap 0.996 0.844 0.793 0.940 0.787 0.681 0.534 0.562 0.813 0.617 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 122 126 125 127 129 128 130 - overlap 0.787 0.626 0.787 0.532 0.831 0.781 0.981 0.886 0.880 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.984 0.935 0.978 0.931 0.987 1.000 0.979 0.979 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.996 1.000 0.997 1.000 0.959 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.959 0.997 1.000 0.996 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.49625958 y = -1.51152227 z = -0.49046708 - - moments of inertia (a.u.) - ------------------ - 531.517079249665 -27.372461306944 182.373607329635 - -27.372461306944 672.306148773667 -27.757036011166 - 182.373607329635 -27.757036011166 529.503770349870 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.437114 4.412495 1.295519 -5.270901 - 1 0 1 0 -1.693724 7.575672 5.987696 -15.257092 - 1 0 0 1 0.336870 4.212089 1.328505 -5.203724 - - 2 2 0 0 2.594664 -87.837696 -63.262585 153.694945 - 2 1 1 0 -0.143190 -18.548150 -13.529850 31.934810 - 2 1 0 1 -15.471912 30.870492 31.294881 -77.637285 - 2 0 2 0 -11.671755 -103.100693 -94.085791 185.514729 - 2 0 1 1 -0.115024 -18.616468 -14.044753 32.546197 - 2 0 0 2 3.313352 -87.555765 -64.090640 154.959758 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.923910 -3.298804 -1.906735 0.001006 -0.000361 0.000638 - 2 h -1.950571 -2.619601 2.238955 -0.000173 -0.000089 -0.000394 - 3 h 0.661740 7.433426 0.697638 -0.000884 -0.000123 -0.000892 - 4 h 2.215860 -2.640294 -2.079793 -0.000162 0.000112 -0.001606 - 5 li 2.808973 -1.250927 -5.598329 -0.000095 0.000189 0.000707 - 6 li 2.052641 -2.483177 1.989847 0.000164 -0.000239 0.000418 - 7 li -5.596537 -1.266672 2.885993 -0.000648 0.000615 0.000324 - 8 h 1.778568 7.468117 1.827151 0.000792 -0.000103 0.000806 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.21 | - ---------------------------------------- - | WALL | 0.01 | 4.35 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -29.70794349 -1.4D-04 0.00161 0.00061 0.09529 0.20631 2764.9 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2702.6 - Time prior to 1st pass: 2702.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7079803262 -4.57D+01 8.60D-05 6.48D-06 2706.4 - 6.90D-05 5.97D-06 - d= 0,ls=0.0,diis 2 -29.7079869173 -6.59D-06 8.15D-05 9.18D-07 2710.1 - 1.05D-05 8.10D-07 - d= 0,ls=0.0,diis 3 -29.7079870988 -1.82D-07 5.53D-05 4.78D-07 2713.7 - 6.04D-06 3.11D-07 - d= 0,ls=0.0,diis 4 -29.7079860826 1.02D-06 4.13D-05 6.90D-07 2717.2 - 3.33D-06 2.40D-07 - d= 0,ls=0.0,diis 5 -29.7079880096 -1.93D-06 1.36D-05 4.58D-08 2720.9 - 1.84D-06 1.71D-08 - d= 0,ls=0.0,diis 6 -29.7079881269 -1.17D-07 6.28D-06 8.00D-09 2724.6 - 6.75D-07 1.57D-09 - - - Total DFT energy = -29.707988126899 - One electron energy = -70.723732051115 - Coulomb energy = 30.879234607104 - Exchange-Corr. energy = -5.830568284360 - Nuclear repulsion energy = 15.967077601472 - - Numeric. integr. density = 14.999996769095 - - Total iterative time = 21.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782275D+00 - MO Center= -3.0D+00, -6.8D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587412 7 Li s 119 0.435674 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781769D+00 - MO Center= 1.5D+00, -6.8D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587344 5 Li s 61 0.435638 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773287D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587352 6 Li s 90 0.435212 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751018D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588106 1 Li s 2 0.430791 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.481998D-01 - MO Center= 6.5D-01, 3.9D+00, 6.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246354 3 H s 148 0.246520 8 H s - 42 0.194060 3 H s 149 0.187276 8 H s - 40 0.182235 3 H s 147 0.182189 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.923286D-01 - MO Center= 7.3D-02, -1.3D+00, -9.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.272836 4 H s 32 0.256712 2 H s - 94 0.241109 6 Li s 6 0.198624 1 Li s - 51 0.174908 4 H s 31 0.162524 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.643291D-01 - MO Center= -7.4D-02, -1.4D+00, 4.1D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333638 2 H s 52 -0.312732 4 H s - 31 0.192686 2 H s 51 -0.182228 4 H s - 123 0.151762 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.624054D-01 - MO Center= -1.6D+00, -8.7D-01, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.324512 1 Li s 102 -0.283805 6 Li s - 123 0.233766 7 Li s 65 0.224139 5 Li s - 98 -0.208331 6 Li s 6 0.207189 1 Li s - 127 0.181401 7 Li s 69 0.179536 5 Li s - 94 -0.155090 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.459889D-01 - MO Center= -1.3D+00, -4.9D-01, -1.4D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.476710 5 Li s 131 -0.459779 7 Li s - 65 0.322135 5 Li s 69 0.320901 5 Li s - 123 -0.310799 7 Li s 127 -0.300756 7 Li s - 68 -0.176842 5 Li pz 124 0.173515 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.322045D-01 - MO Center= 4.4D-01, -5.5D-01, 3.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.759660 6 Li s 14 -0.548082 1 Li s - 69 0.346001 5 Li s 127 0.336647 7 Li s - 10 -0.302971 1 Li s 6 -0.265728 1 Li s - 94 0.250715 6 Li s 98 0.207620 6 Li s - 99 0.155322 6 Li px 123 0.155862 7 Li s - - Vector 11 Occ=0.000000D+00 E=-1.214259D-01 - MO Center= -1.2D-01, -2.4D+00, -1.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.159806 1 Li s 131 -0.791626 7 Li s - 73 -0.756092 5 Li s 102 0.624839 6 Li s - 98 0.493359 6 Li s 100 -0.164315 6 Li py - 132 -0.162163 7 Li px 76 -0.158595 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.160532D-01 - MO Center= 3.6D-01, -7.3D-01, 4.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.395627 6 Li s 131 -0.752767 7 Li s - 73 -0.525720 5 Li s 10 0.407641 1 Li s - 99 0.316047 6 Li px 101 0.271353 6 Li pz - 94 0.261759 6 Li s 53 -0.198605 4 H s - 43 -0.186990 3 H s 103 -0.187787 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.127304D-01 - MO Center= 2.6D-01, -5.8D-01, 2.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.979338 5 Li s 131 -1.844570 7 Li s - 17 0.701452 1 Li pz 15 -0.676807 1 Li px - 33 0.430399 2 H s 53 -0.419205 4 H s - 101 -0.330157 6 Li pz 70 0.318215 5 Li px - 76 0.303381 5 Li pz 130 -0.294848 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.668362D-02 - MO Center= -6.6D-01, -1.5D+00, -6.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.401691 5 Li py 129 -0.392771 7 Li py - 131 -0.216448 7 Li s 75 0.187083 5 Li py - 73 0.183549 5 Li s 17 0.180912 1 Li pz - 133 -0.181568 7 Li py 125 -0.173929 7 Li py - 67 0.166764 5 Li py 15 -0.164254 1 Li px - - Vector 15 Occ=0.000000D+00 E=-8.978314D-02 - MO Center= 6.0D-01, -8.6D-01, 6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.870713 1 Li s 102 -2.385123 6 Li s - 100 -0.647001 6 Li py 43 0.579432 3 H s - 150 -0.550162 8 H s 104 -0.507772 6 Li py - 17 0.475495 1 Li pz 15 0.465491 1 Li px - 103 0.385100 6 Li px 105 0.366594 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.286762D-02 - MO Center= 1.9D-02, -6.0D-01, 3.8D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.822602 7 Li s 73 0.812056 5 Li s - 102 -0.697057 6 Li s 33 -0.558546 2 H s - 53 -0.550931 4 H s 98 -0.490671 6 Li s - 72 0.400856 5 Li pz 128 0.386586 7 Li px - 76 0.352476 5 Li pz 100 -0.342650 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.800878D-02 - MO Center= -3.5D-01, -1.8D-01, -2.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.264741 1 Li s 69 -0.791904 5 Li s - 127 -0.763810 7 Li s 33 0.757149 2 H s - 104 0.637257 6 Li py 12 -0.598498 1 Li py - 16 -0.583851 1 Li py 53 0.560249 4 H s - 150 0.489421 8 H s 128 -0.455201 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.652066D-02 - MO Center= 8.1D-01, -9.5D-01, 6.4D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.618296 4 H s 33 -1.469823 2 H s - 101 0.739532 6 Li pz 99 -0.726083 6 Li px - 73 0.610528 5 Li s 103 -0.606260 6 Li px - 105 0.597044 6 Li pz 131 -0.589851 7 Li s - 72 -0.526198 5 Li pz 128 0.428334 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.197604D-02 - MO Center= -2.3D-01, -1.2D+00, -3.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -7.451005 6 Li s 14 6.823813 1 Li s - 98 1.100057 6 Li s 105 1.015185 6 Li pz - 103 1.003082 6 Li px 150 -0.693850 8 H s - 15 0.668226 1 Li px 10 -0.624185 1 Li s - 17 0.615857 1 Li pz 33 -0.551692 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.056664D-02 - MO Center= -1.2D+00, -6.0D-01, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.485302 1 Li s 73 -4.573614 5 Li s - 131 -4.276035 7 Li s 102 1.840151 6 Li s - 33 -1.080867 2 H s 53 -1.029285 4 H s - 98 0.835700 6 Li s 76 -0.819198 5 Li pz - 43 -0.782415 3 H s 132 -0.766067 7 Li px - - Vector 21 Occ=0.000000D+00 E=-6.829694D-02 - MO Center= 3.5D-01, -2.2D+00, 6.3D-02, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.157642 1 Li s 98 -1.061638 6 Li s - 102 0.909649 6 Li s 69 -0.625239 5 Li s - 150 0.569471 8 H s 17 0.563260 1 Li pz - 11 0.559764 1 Li px 12 0.546386 1 Li py - 13 0.547260 1 Li pz 127 -0.539270 7 Li s - - Vector 22 Occ=0.000000D+00 E=-6.674495D-02 - MO Center= -2.1D+00, 1.2D+00, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.494594 7 Li s 73 3.358322 5 Li s - 127 1.259540 7 Li s 69 -1.181187 5 Li s - 105 0.557119 6 Li pz 103 -0.548104 6 Li px - 76 0.432683 5 Li pz 134 0.429410 7 Li pz - 132 -0.421639 7 Li px 74 -0.382612 5 Li px - - Vector 23 Occ=0.000000D+00 E=-6.276418D-02 - MO Center= -6.7D-01, -3.7D-01, -7.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.478712 6 Li pz 103 1.385356 6 Li px - 131 1.336133 7 Li s 74 -1.100554 5 Li px - 132 1.095305 7 Li px 76 -0.954387 5 Li pz - 134 0.922649 7 Li pz 73 -0.817481 5 Li s - 101 -0.771314 6 Li pz 11 -0.732298 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.134892D-02 - MO Center= -1.1D+00, 5.7D-01, -1.0D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.314340 1 Li s 73 -5.310657 5 Li s - 131 -4.967478 7 Li s 10 2.853762 1 Li s - 102 2.758417 6 Li s 76 -1.632639 5 Li pz - 132 -1.438244 7 Li px 134 1.436670 7 Li pz - 74 1.352448 5 Li px 98 1.129702 6 Li s - - Vector 25 Occ=0.000000D+00 E=-5.835149D-02 - MO Center= -9.2D-01, -1.8D+00, -9.8D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.692242 6 Li s 73 -5.367835 5 Li s - 131 -5.137453 7 Li s 14 3.646814 1 Li s - 15 -2.013383 1 Li px 17 -1.961557 1 Li pz - 134 1.146927 7 Li pz 74 1.114706 5 Li px - 76 -0.680283 5 Li pz 16 0.652673 1 Li py - - Vector 26 Occ=0.000000D+00 E=-5.486648D-02 - MO Center= -8.5D-01, -2.9D+00, -8.5D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.078008 1 Li pz 102 -2.389563 6 Li s - 15 -2.269034 1 Li px 103 2.029041 6 Li px - 73 2.002726 5 Li s 14 1.313486 1 Li s - 105 -1.213639 6 Li pz 74 -1.044175 5 Li px - 131 -0.929678 7 Li s 69 -0.861055 5 Li s - - Vector 27 Occ=0.000000D+00 E=-5.445807D-02 - MO Center= 5.7D-01, -2.4D-01, 7.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.483104 6 Li s 14 -13.974696 1 Li s - 131 -4.213201 7 Li s 105 -4.173670 6 Li pz - 73 -4.087492 5 Li s 103 -3.977099 6 Li px - 15 -3.427964 1 Li px 17 -2.967852 1 Li pz - 10 -2.823452 1 Li s 98 2.604636 6 Li s - - Vector 28 Occ=0.000000D+00 E=-5.132841D-02 - MO Center= -1.8D-01, -1.7D+00, -8.7D-03, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.190969 1 Li px 17 -6.132616 1 Li pz - 73 -5.636935 5 Li s 131 5.661039 7 Li s - 105 2.049649 6 Li pz 103 -1.902866 6 Li px - 133 -1.600750 7 Li py 75 1.584705 5 Li py - 132 -1.164527 7 Li px 76 1.158240 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.719383D-02 - MO Center= -1.7D-01, -1.4D+00, -1.4D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.873763 6 Li s 73 -5.538611 5 Li s - 131 -5.278150 7 Li s 76 -2.052764 5 Li pz - 132 -2.023998 7 Li px 14 -1.926338 1 Li s - 105 -1.878832 6 Li pz 103 -1.859754 6 Li px - 98 1.835014 6 Li s 104 -1.452589 6 Li py - - Vector 30 Occ=0.000000D+00 E=-4.417405D-02 - MO Center= -7.1D-01, -1.6D+00, -7.5D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.358785 1 Li s 102 -16.437217 6 Li s - 131 -9.442855 7 Li s 73 -8.889193 5 Li s - 16 6.028030 1 Li py 17 4.065073 1 Li pz - 15 3.802297 1 Li px 103 2.754793 6 Li px - 105 2.720510 6 Li pz 10 2.359670 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.849577D-02 - MO Center= -4.4D-01, -1.3D+00, -1.9D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.465713 1 Li s 102 -7.883161 6 Li s - 131 -2.654681 7 Li s 16 2.556630 1 Li py - 73 -2.472510 5 Li s 74 2.251580 5 Li px - 134 2.243845 7 Li pz 104 -2.183069 6 Li py - 132 1.422455 7 Li px 76 1.370910 5 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.624561D-02 - MO Center= -7.3D-02, -1.7D+00, -3.4D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.206277 5 Li s 131 -41.616004 7 Li s - 15 -19.114823 1 Li px 17 18.901213 1 Li pz - 74 -7.368592 5 Li px 134 6.642754 7 Li pz - 75 -5.010191 5 Li py 76 4.786717 5 Li pz - 133 4.758201 7 Li py 14 -4.380805 1 Li s - - Vector 33 Occ=0.000000D+00 E=-3.489147D-02 - MO Center= -6.2D-01, -1.9D+00, -1.4D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 69.957085 1 Li s 131 -29.266600 7 Li s - 73 -23.457914 5 Li s 102 -16.352725 6 Li s - 17 6.086864 1 Li pz 134 5.842214 7 Li pz - 16 5.625406 1 Li py 132 -5.016367 7 Li px - 74 4.736321 5 Li px 76 -4.372946 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.300740D-02 - MO Center= 1.6D+00, -1.1D+00, 1.6D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.698763 5 Li s 131 -8.545877 7 Li s - 15 -6.015256 1 Li px 17 5.443106 1 Li pz - 74 -3.857794 5 Li px 105 -3.834960 6 Li pz - 134 3.696890 7 Li pz 103 3.250058 6 Li px - 14 -2.624484 1 Li s 53 1.702863 4 H s - - Vector 35 Occ=0.000000D+00 E=-3.176319D-02 - MO Center= -1.1D+00, -1.0D+00, -8.1D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 34.217561 6 Li s 14 -20.925576 1 Li s - 131 -11.287937 7 Li s 15 -7.087847 1 Li px - 103 -6.433184 6 Li px 105 -5.028368 6 Li pz - 17 -3.940485 1 Li pz 132 -2.549572 7 Li px - 134 2.126855 7 Li pz 69 1.960990 5 Li s - - Vector 36 Occ=0.000000D+00 E=-3.032349D-02 - MO Center= -1.4D+00, -3.4D-01, -2.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.805659 5 Li s 131 -34.470409 7 Li s - 17 11.605528 1 Li pz 15 -10.286614 1 Li px - 76 7.565890 5 Li pz 132 -6.767343 7 Li px - 105 5.328193 6 Li pz 102 -4.946572 6 Li s - 74 -4.148238 5 Li px 134 3.754045 7 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.807587D-02 - MO Center= 2.9D-01, -9.8D-02, 1.7D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 33.341028 6 Li s 14 -16.589030 1 Li s - 131 -8.847395 7 Li s 73 -8.244740 5 Li s - 103 -5.921404 6 Li px 105 -5.700758 6 Li pz - 10 5.158021 1 Li s 15 -4.066736 1 Li px - 17 -3.922342 1 Li pz 69 -2.406717 5 Li s - - Vector 38 Occ=0.000000D+00 E=-2.425252D-02 - MO Center= 1.1D+00, 8.3D-02, 9.0D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.922617 1 Li s 73 -11.201330 5 Li s - 131 -10.539356 7 Li s 102 6.910279 6 Li s - 98 6.653527 6 Li s 10 -6.494432 1 Li s - 99 -2.973662 6 Li px 76 -2.890201 5 Li pz - 101 -2.830879 6 Li pz 132 -2.720971 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.225650D-02 - MO Center= -3.2D-01, -1.1D+00, -5.2D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.181193 1 Li s 73 -19.440702 5 Li s - 131 -19.103405 7 Li s 102 9.423915 6 Li s - 16 5.100666 1 Li py 33 4.107936 2 H s - 53 3.986942 4 H s 76 -3.884006 5 Li pz - 132 -3.790006 7 Li px 74 3.614613 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.693650D-02 - MO Center= -4.2D-01, 7.2D-01, -3.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.754836 7 Li s 73 14.539322 5 Li s - 17 6.577520 1 Li pz 15 -6.320769 1 Li px - 69 -5.935131 5 Li s 127 5.872428 7 Li s - 13 -4.190045 1 Li pz 11 4.047749 1 Li px - 134 2.963349 7 Li pz 74 -2.884327 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.254510D-02 - MO Center= 1.1D+00, 1.6D+00, 1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.890355 1 Li s 102 -19.513892 6 Li s - 10 5.230185 1 Li s 98 -5.058656 6 Li s - 105 3.446976 6 Li pz 103 3.427185 6 Li px - 16 2.802481 1 Li py 150 2.164273 8 H s - 73 -2.152686 5 Li s 99 1.898821 6 Li px - - Vector 42 Occ=0.000000D+00 E= 2.688626D-03 - MO Center= 5.1D-02, -8.4D-01, -2.5D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.994949 1 Li s 131 -10.474896 7 Li s - 102 -4.434429 6 Li s 17 3.920054 1 Li pz - 98 -3.374802 6 Li s 127 2.579977 7 Li s - 73 -2.343954 5 Li s 132 -2.283188 7 Li px - 69 1.807208 5 Li s 76 -1.769661 5 Li pz - - Vector 43 Occ=0.000000D+00 E= 4.378803D-03 - MO Center= -3.3D-01, -2.1D+00, -2.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.850156 5 Li s 131 -17.666919 7 Li s - 15 -10.725943 1 Li px 17 9.266932 1 Li pz - 14 -6.004716 1 Li s 102 4.124639 6 Li s - 53 3.746391 4 H s 74 -3.003202 5 Li px - 33 -2.953747 2 H s 75 -2.862443 5 Li py - - Vector 44 Occ=0.000000D+00 E= 6.051254D-03 - MO Center= 5.3D-01, -2.0D+00, 5.4D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.975794 6 Li s 73 -11.430639 5 Li s - 131 -6.838427 7 Li s 98 -4.202741 6 Li s - 103 -3.652136 6 Li px 127 -3.598919 7 Li s - 33 3.538585 2 H s 105 -3.236746 6 Li pz - 69 -3.201429 5 Li s 53 3.017802 4 H s - - Vector 45 Occ=0.000000D+00 E= 1.128747D-02 - MO Center= -3.9D-02, 6.6D-01, 1.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -21.474385 6 Li s 14 20.420053 1 Li s - 98 5.504302 6 Li s 105 4.014228 6 Li pz - 103 3.981744 6 Li px 17 2.633098 1 Li pz - 15 2.456398 1 Li px 10 -2.430729 1 Li s - 33 -2.228795 2 H s 69 2.048966 5 Li s - - Vector 46 Occ=0.000000D+00 E= 1.379711D-02 - MO Center= -9.8D-01, -2.4D+00, -1.0D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.653590 5 Li s 131 -6.219611 7 Li s - 53 2.862866 4 H s 33 -2.842380 2 H s - 105 2.354533 6 Li pz 103 -1.873686 6 Li px - 11 -1.707812 1 Li px 13 1.516265 1 Li pz - 102 -1.463291 6 Li s 76 1.428748 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.738788D-02 - MO Center= -2.7D-01, -1.2D+00, -3.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.990488 7 Li s 14 -8.041386 1 Li s - 53 -6.382036 4 H s 33 5.369701 2 H s - 73 -3.508007 5 Li s 69 2.915577 5 Li s - 127 -2.519849 7 Li s 17 -2.306211 1 Li pz - 102 2.299529 6 Li s 132 2.078571 7 Li px - - Vector 48 Occ=0.000000D+00 E= 1.786983D-02 - MO Center= -8.6D-01, -7.4D-01, -7.8D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.680084 1 Li s 73 -13.326013 5 Li s - 131 -11.466619 7 Li s 102 -7.586218 6 Li s - 10 -5.395895 1 Li s 17 4.195307 1 Li pz - 16 4.090575 1 Li py 15 3.996485 1 Li px - 76 -3.345552 5 Li pz 132 -2.656196 7 Li px - - Vector 49 Occ=0.000000D+00 E= 2.626995D-02 - MO Center= -1.7D-01, -1.6D+00, -1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.739650 6 Li s 14 -18.203004 1 Li s - 98 -8.859420 6 Li s 10 6.030532 1 Li s - 73 -5.243904 5 Li s 131 -5.031575 7 Li s - 103 -4.244147 6 Li px 105 -4.243747 6 Li pz - 15 -3.415724 1 Li px 17 -3.364765 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.891122D-02 - MO Center= -6.3D-01, -7.5D-01, -2.7D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -2.201060 5 Li s 131 2.073038 7 Li s - 15 2.032768 1 Li px 17 -2.016808 1 Li pz - 99 1.967348 6 Li px 105 1.803300 6 Li pz - 103 -1.774407 6 Li px 101 -1.728322 6 Li pz - 134 -1.710465 7 Li pz 74 1.697375 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.105855D-02 - MO Center= -2.6D-01, -6.0D-01, -3.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.051042 1 Li s 98 4.809950 6 Li s - 73 -4.213808 5 Li s 131 -4.037014 7 Li s - 69 -2.030576 5 Li s 10 -1.806084 1 Li s - 72 -1.784976 5 Li pz 127 -1.768685 7 Li s - 100 1.720583 6 Li py 128 -1.536773 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.985710D-02 - MO Center= -3.4D-01, -7.6D-01, -7.1D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 34.231320 5 Li s 131 -30.390838 7 Li s - 15 -12.098941 1 Li px 17 11.455326 1 Li pz - 14 -5.505639 1 Li s 76 4.908920 5 Li pz - 69 -4.639371 5 Li s 74 -4.647385 5 Li px - 127 4.404923 7 Li s 132 -4.312068 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.099780D-02 - MO Center= -1.0D+00, -2.4D+00, -5.9D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.955374 1 Li s 131 -17.574898 7 Li s - 102 -11.281883 6 Li s 73 -9.544190 5 Li s - 10 -4.614896 1 Li s 17 4.025340 1 Li pz - 134 3.382595 7 Li pz 33 2.932875 2 H s - 98 -2.883303 6 Li s 16 2.709579 1 Li py - - Vector 54 Occ=0.000000D+00 E= 4.642158D-02 - MO Center= -1.1D+00, -8.9D-01, -1.1D+00, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.550702 1 Li s 131 -9.799075 7 Li s - 73 -9.309032 5 Li s 102 7.941710 6 Li s - 10 -7.309319 1 Li s 98 -3.783385 6 Li s - 127 3.520060 7 Li s 69 3.442859 5 Li s - 16 2.964989 1 Li py 12 -2.906536 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.520382D-02 - MO Center= 1.6D-01, -7.6D-01, -1.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.402580 5 Li s 131 -6.690686 7 Li s - 53 5.240131 4 H s 33 -4.551332 2 H s - 69 -4.561948 5 Li s 127 3.552909 7 Li s - 76 2.114997 5 Li pz 15 -1.845276 1 Li px - 72 -1.831821 5 Li pz 17 1.794348 1 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.607654D-02 - MO Center= 5.9D-02, -1.6D+00, 2.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -9.025499 2 H s 14 8.459666 1 Li s - 53 -7.932737 4 H s 98 6.425497 6 Li s - 10 -5.390318 1 Li s 131 -5.357346 7 Li s - 73 -5.015099 5 Li s 127 4.366351 7 Li s - 69 4.060290 5 Li s 99 -2.108798 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.368423D-02 - MO Center= -9.0D-01, -1.3D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.597988 7 Li s 73 7.283435 5 Li s - 127 5.614175 7 Li s 69 -5.149814 5 Li s - 11 4.225696 1 Li px 13 -3.967267 1 Li pz - 17 3.792496 1 Li pz 15 -3.702983 1 Li px - 130 -2.065215 7 Li pz 70 1.978318 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.685124D-02 - MO Center= -7.2D-01, -1.4D+00, -7.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.242601 6 Li s 53 7.338507 4 H s - 33 7.239677 2 H s 10 -6.624134 1 Li s - 14 -3.510063 1 Li s 13 -2.933842 1 Li pz - 69 -2.633370 5 Li s 11 -2.516725 1 Li px - 131 -2.443196 7 Li s 127 -1.839678 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.065080D-02 - MO Center= 5.1D-01, 2.8D+00, 5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.097044 6 Li s 73 -6.019148 5 Li s - 131 -5.501169 7 Li s 150 -4.397698 8 H s - 43 4.033785 3 H s 149 2.461317 8 H s - 105 -2.373007 6 Li pz 42 -2.356109 3 H s - 103 -2.362817 6 Li px 14 -1.975903 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.302685D-02 - MO Center= 1.4D-01, -6.4D-02, 1.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.663235 1 Li s 102 -5.636481 6 Li s - 98 -5.535865 6 Li s 10 3.505665 1 Li s - 43 -2.336829 3 H s 150 2.249243 8 H s - 99 2.001723 6 Li px 101 1.907550 6 Li pz - 73 -1.884921 5 Li s 53 1.856051 4 H s - - Vector 61 Occ=0.000000D+00 E= 1.053889D-01 - MO Center= -5.1D-01, -8.7D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.973198 7 Li s 53 1.852253 4 H s - 33 -1.756167 2 H s 73 -1.742779 5 Li s - 13 1.002794 1 Li pz 32 0.973046 2 H s - 52 -0.973803 4 H s 11 -0.906399 1 Li px - 17 -0.741946 1 Li pz 15 0.713667 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.198003D-01 - MO Center= -2.0D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.853750 2 H s 14 3.393906 1 Li s - 53 3.027431 4 H s 102 -1.658116 6 Li s - 10 -1.548152 1 Li s 94 -1.112494 6 Li s - 127 -0.983763 7 Li s 69 -0.941151 5 Li s - 43 -0.874982 3 H s 95 0.782252 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.303763D-01 - MO Center= -3.8D-01, -1.0D+00, -1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.161616 4 H s 33 -3.243674 2 H s - 11 -1.745129 1 Li px 13 1.632862 1 Li pz - 131 0.910848 7 Li s 73 -0.905816 5 Li s - 15 0.887241 1 Li px 127 -0.848638 7 Li s - 17 -0.805897 1 Li pz 143 -0.742858 7 Li dxz - - Vector 64 Occ=0.000000D+00 E= 1.355005D-01 - MO Center= -6.7D-01, -1.1D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.096763 4 H s 33 -4.600296 2 H s - 73 4.402843 5 Li s 131 -4.198914 7 Li s - 69 -2.297427 5 Li s 17 1.905582 1 Li pz - 127 1.906366 7 Li s 15 -1.783865 1 Li px - 65 -1.028327 5 Li s 68 -0.972529 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.399011D-01 - MO Center= -2.5D-01, -1.1D+00, -7.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.759946 2 H s 98 -2.035450 6 Li s - 10 1.735399 1 Li s 127 -1.340552 7 Li s - 102 -1.249626 6 Li s 14 0.988098 1 Li s - 6 -0.915886 1 Li s 99 0.891124 6 Li px - 53 0.838189 4 H s 69 -0.832286 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.602520D-01 - MO Center= -5.5D-01, -8.9D-01, -5.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.336652 1 Li s 98 -3.241120 6 Li s - 53 2.680970 4 H s 33 2.439773 2 H s - 69 -1.249841 5 Li s 127 -1.150791 7 Li s - 84 1.085232 5 Li dxy 145 1.069746 7 Li dyz - 12 0.958272 1 Li py 94 -0.772487 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.779373D-01 - MO Center= -6.0D-03, -1.0D+00, 1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062631 2 H s 53 -1.014754 4 H s - 142 1.007359 7 Li dxy 113 0.923588 6 Li dxy - 87 -0.885906 5 Li dyz 116 -0.883013 6 Li dyz - 52 -0.667254 4 H s 32 0.643742 2 H s - 84 -0.632936 5 Li dxy 145 0.610891 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.862606D-01 - MO Center= -3.0D-01, -8.0D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.338918 6 Li s 14 -4.652437 1 Li s - 10 2.427427 1 Li s 98 -1.733196 6 Li s - 33 1.001089 2 H s 105 -0.945202 6 Li pz - 103 -0.929779 6 Li px 6 -0.886705 1 Li s - 87 -0.889447 5 Li dyz 15 -0.881561 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.086934D-01 - MO Center= 8.2D-02, -1.3D+00, 4.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.664224 2 H s 53 3.337627 4 H s - 69 -3.352367 5 Li s 127 -3.257361 7 Li s - 14 2.926665 1 Li s 10 2.606167 1 Li s - 73 -1.736948 5 Li s 94 -1.539862 6 Li s - 131 -1.433406 7 Li s 72 -1.251072 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.215897D-01 - MO Center= 3.6D-01, -1.2D+00, 4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.835160 1 Li s 98 -5.565375 6 Li s - 131 -3.438487 7 Li s 53 2.989301 4 H s - 73 -2.883404 5 Li s 33 1.961495 2 H s - 101 1.339908 6 Li pz 99 1.307665 6 Li px - 115 1.114077 6 Li dyy 114 1.043525 6 Li dxz - - Vector 71 Occ=0.000000D+00 E= 2.234391D-01 - MO Center= -4.1D-01, -1.3D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.235068 4 H s 73 2.926790 5 Li s - 131 -2.916933 7 Li s 33 -2.696378 2 H s - 15 -1.742719 1 Li px 17 1.721119 1 Li pz - 7 -1.261881 1 Li px 52 1.051530 4 H s - 84 1.044676 5 Li dxy 145 -1.036605 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.328434D-01 - MO Center= -3.9D-01, -1.3D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.812431 2 H s 53 7.299503 4 H s - 98 -6.737183 6 Li s 14 3.415716 1 Li s - 6 -2.367893 1 Li s 73 -1.830668 5 Li s - 99 1.602019 6 Li px 94 -1.460992 6 Li s - 131 -1.390122 7 Li s 101 1.369613 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.450021D-01 - MO Center= -2.0D-01, -1.4D+00, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.473913 2 H s 53 -2.435095 4 H s - 32 2.388506 2 H s 127 -2.152375 7 Li s - 69 2.071675 5 Li s 52 -1.967794 4 H s - 73 -1.961844 5 Li s 124 -1.173840 7 Li px - 95 1.154420 6 Li px 131 1.139551 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.496374D-01 - MO Center= -6.9D-01, -1.2D+00, -6.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 1.267237 7 Li s 69 -1.251234 5 Li s - 33 -1.150828 2 H s 29 -0.989219 1 Li dzz - 24 0.981633 1 Li dxx 53 0.891167 4 H s - 128 0.822124 7 Li px 72 -0.809971 5 Li pz - 32 0.781841 2 H s 146 -0.716007 7 Li dzz - - Vector 75 Occ=0.000000D+00 E= 2.637700D-01 - MO Center= -2.2D-01, -1.3D+00, -2.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.187367 1 Li s 102 -4.956885 6 Li s - 113 1.318188 6 Li dxy 116 1.324689 6 Li dyz - 25 1.257640 1 Li dxy 28 1.251568 1 Li dyz - 131 -1.128196 7 Li s 73 -1.108217 5 Li s - 52 0.944895 4 H s 27 0.893099 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.864845D-01 - MO Center= 4.2D-01, -9.9D-01, 2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.683018 6 Li s 94 5.209396 6 Li s - 52 -4.092557 4 H s 53 -3.873645 4 H s - 32 -3.694942 2 H s 33 -3.610040 2 H s - 95 -3.621818 6 Li px 97 -3.545696 6 Li pz - 131 3.260972 7 Li s 65 2.696082 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.962695D-01 - MO Center= -1.5D-01, -1.1D+00, -2.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.904037 1 Li s 102 -10.286912 6 Li s - 10 -6.245766 1 Li s 6 -4.097316 1 Li s - 7 -3.786695 1 Li px 9 -3.713992 1 Li pz - 131 -3.604321 7 Li s 95 -3.261738 6 Li px - 94 3.240003 6 Li s 98 3.000686 6 Li s - - Vector 78 Occ=0.000000D+00 E= 3.089157D-01 - MO Center= -1.7D-01, -1.2D+00, -2.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.065301 5 Li s 33 6.504104 2 H s - 53 -5.707913 4 H s 32 5.678125 2 H s - 131 5.674886 7 Li s 52 -5.297666 4 H s - 97 -3.222179 6 Li pz 68 3.091974 5 Li pz - 124 -3.104770 7 Li px 65 3.048755 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.307062D-01 - MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.745155 5 Li s 131 -2.733646 7 Li s - 28 -1.641240 1 Li dyz 25 1.619698 1 Li dxy - 32 1.627080 2 H s 9 -1.604209 1 Li pz - 52 -1.504835 4 H s 69 -1.481135 5 Li s - 7 1.449731 1 Li px 127 1.398506 7 Li s - - Vector 80 Occ=0.000000D+00 E= 3.403296D-01 - MO Center= -5.1D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.336259 6 Li s 131 -4.595608 7 Li s - 73 -4.437967 5 Li s 10 -4.240738 1 Li s - 14 3.720367 1 Li s 123 3.002554 7 Li s - 65 2.916658 5 Li s 26 2.720894 1 Li dxz - 127 2.550577 7 Li s 69 2.390427 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.501826D-01 - MO Center= 1.7D-01, 2.2D+00, 1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.290474 1 Li s 102 -7.543096 6 Li s - 98 2.743047 6 Li s 6 -2.488041 1 Li s - 33 -2.429175 2 H s 53 -2.322839 4 H s - 73 -1.703390 5 Li s 95 -1.664431 6 Li px - 94 1.605365 6 Li s 97 -1.588617 6 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.634715D-01 - MO Center= -5.1D-01, -2.0D-01, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.994826 5 Li s 123 1.884764 7 Li s - 53 1.523438 4 H s 6 1.220495 1 Li s - 33 1.136373 2 H s 32 -0.990029 2 H s - 86 -0.967008 5 Li dyy 88 -0.902588 5 Li dzz - 98 -0.863834 6 Li s 144 -0.858391 7 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.794409D-01 - MO Center= -2.7D-01, -5.1D-01, -4.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.000906 5 Li s 131 -10.230913 7 Li s - 15 -3.638921 1 Li px 17 3.459156 1 Li pz - 123 3.028358 7 Li s 65 -2.869186 5 Li s - 33 2.683099 2 H s 53 -2.520614 4 H s - 76 1.759363 5 Li pz 144 -1.701806 7 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.849480D-01 - MO Center= -3.3D-01, -1.2D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.597869 1 Li s 131 -4.810826 7 Li s - 73 -3.794433 5 Li s 94 -2.421134 6 Li s - 98 -1.878238 6 Li s 102 -1.871502 6 Li s - 112 1.367913 6 Li dxx 117 1.300728 6 Li dzz - 123 1.283049 7 Li s 115 1.263453 6 Li dyy - - Vector 85 Occ=0.000000D+00 E= 3.867835D-01 - MO Center= -4.7D-02, -1.0D+00, -9.2D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.846457 7 Li s 14 -2.387804 1 Li s - 53 2.165811 4 H s 33 -1.271538 2 H s - 117 -0.934445 6 Li dzz 94 0.754298 6 Li s - 17 -0.720894 1 Li pz 141 0.702641 7 Li dxx - 66 0.679175 5 Li px 123 -0.664592 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.922821D-01 - MO Center= -5.7D-02, -8.4D-01, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.414594 6 Li s 33 -2.546988 2 H s - 53 -2.034188 4 H s 94 -2.043885 6 Li s - 73 -1.907483 5 Li s 112 1.800342 6 Li dxx - 115 1.711480 6 Li dyy 117 1.637780 6 Li dzz - 131 -1.205707 7 Li s 9 -1.193342 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.962699D-01 - MO Center= 8.0D-01, -2.2D-01, -5.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.617219 1 Li s 53 1.652781 4 H s - 131 -1.543488 7 Li s 33 1.386783 2 H s - 98 -1.325601 6 Li s 94 -1.207132 6 Li s - 96 1.019287 6 Li py 73 -0.986586 5 Li s - 66 -0.875447 5 Li px 102 -0.862796 6 Li s - - Vector 88 Occ=0.000000D+00 E= 3.972380D-01 - MO Center= -1.1D+00, -5.7D-01, 4.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.911283 1 Li s 126 -1.251174 7 Li pz - 33 1.084565 2 H s 102 -1.020277 6 Li s - 97 0.690821 6 Li pz 125 0.690340 7 Li py - 121 -0.676643 7 Li py 146 0.667960 7 Li dzz - 95 -0.647871 6 Li px 7 0.644557 1 Li px - - Vector 89 Occ=0.000000D+00 E= 4.038494D-01 - MO Center= 2.0D-02, -1.2D+00, -1.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.401315 1 Li s 102 -3.048348 6 Li s - 6 -2.206434 1 Li s 33 -1.894791 2 H s - 53 -1.873229 4 H s 26 -1.698436 1 Li dxz - 97 -1.639110 6 Li pz 10 -1.596836 1 Li s - 95 -1.585134 6 Li px 98 1.577316 6 Li s - - Vector 90 Occ=0.000000D+00 E= 4.207233D-01 - MO Center= -9.6D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.194836 4 H s 33 2.089724 2 H s - 52 -1.905134 4 H s 97 -1.896365 6 Li pz - 7 -1.649244 1 Li px 32 1.569105 2 H s - 126 1.493430 7 Li pz 66 -1.434733 5 Li px - 146 -1.408434 7 Li dzz 83 1.325612 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.254518D-01 - MO Center= 2.6D-01, -1.3D+00, -1.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.362491 1 Li dxz 95 2.681308 6 Li px - 9 2.430641 1 Li pz 6 2.208614 1 Li s - 114 -2.176425 6 Li dxz 97 2.063791 6 Li pz - 112 -2.013698 6 Li dxx 7 1.930606 1 Li px - 102 -1.932708 6 Li s 117 -1.686844 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.428449D-01 - MO Center= -8.9D-01, -1.8D+00, -8.8D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.821968 1 Li s 131 -1.937530 7 Li s - 73 -1.818155 5 Li s 8 -1.787119 1 Li py - 26 1.313748 1 Li dxz 4 1.209394 1 Li py - 12 1.158252 1 Li py 32 -1.104074 2 H s - 9 1.060401 1 Li pz 102 -0.960055 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.632842D-01 - MO Center= 5.5D-01, 3.5D+00, 5.3D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.008008 4 H s 69 -0.944154 5 Li s - 127 0.771776 7 Li s 53 0.753244 4 H s - 32 0.662277 2 H s 67 0.646909 5 Li py - 33 0.553143 2 H s 68 -0.536964 5 Li pz - 98 -0.522214 6 Li s 144 -0.422089 7 Li dyy - - Vector 94 Occ=0.000000D+00 E= 4.638001D-01 - MO Center= -3.6D-01, -1.3D+00, -4.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.571898 2 H s 52 4.816827 4 H s - 33 4.153036 2 H s 53 3.646393 4 H s - 98 -3.194732 6 Li s 68 -2.760042 5 Li pz - 124 -2.484980 7 Li px 88 -2.416867 5 Li dzz - 26 -2.264934 1 Li dxz 102 2.225437 6 Li s - - Vector 95 Occ=0.000000D+00 E= 4.723876D-01 - MO Center= -2.9D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.291118 4 H s 7 -5.002460 1 Li px - 32 -4.951838 2 H s 9 4.110864 1 Li pz - 11 2.253183 1 Li px 95 -2.193720 6 Li px - 13 -2.012997 1 Li pz 127 1.799770 7 Li s - 97 1.779648 6 Li pz 24 -1.736881 1 Li dxx - - Vector 96 Occ=0.000000D+00 E= 4.757230D-01 - MO Center= -6.3D-01, -7.6D-01, -3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.115484 1 Li dzz 24 3.855768 1 Li dxx - 9 2.811520 1 Li pz 6 -2.692345 1 Li s - 10 -2.444055 1 Li s 97 2.268627 6 Li pz - 27 2.214530 1 Li dyy 32 -2.058086 2 H s - 98 1.977247 6 Li s 7 1.863413 1 Li px - - Vector 97 Occ=0.000000D+00 E= 5.008903D-01 - MO Center= -1.2D-01, -1.1D+00, 5.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 -2.308817 7 Li dxx 124 -2.294253 7 Li px - 123 2.222576 7 Li s 65 -2.151689 5 Li s - 88 2.074187 5 Li dzz 68 2.000159 5 Li pz - 32 1.959731 2 H s 73 -1.823826 5 Li s - 131 1.758577 7 Li s 146 -1.500455 7 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781975D+00 - MO Center= -3.0D+00, -6.8D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586866 7 Li s 119 0.437581 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781487D+00 - MO Center= 1.5D+00, -6.8D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586841 5 Li s 61 0.437615 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.773001D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587241 6 Li s 90 0.435285 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750812D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587335 1 Li s 2 0.433530 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.482051D-01 - MO Center= 6.5D-01, 3.9D+00, 6.7D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246910 3 H s 148 0.246702 8 H s - 42 0.190286 3 H s 149 0.187296 8 H s - 40 0.182085 3 H s 147 0.181931 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.896564D-01 - MO Center= 1.1D-01, -1.4D+00, -6.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.311181 4 H s 32 0.289833 2 H s - 94 0.185546 6 Li s 6 0.176857 1 Li s - 51 0.175509 4 H s 31 0.162199 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.623478D-01 - MO Center= -3.6D-02, -1.4D+00, 8.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.347393 2 H s 52 -0.324957 4 H s - 31 0.193657 2 H s 51 -0.183134 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.585557D-01 - MO Center= -2.8D-01, -3.7D-01, -1.7D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.509472 5 Li s 65 0.467625 5 Li s - 127 0.384542 7 Li s 123 0.358206 7 Li s - 102 -0.226409 6 Li s 53 -0.213340 4 H s - 68 -0.204280 5 Li pz 98 -0.172415 6 Li s - 73 0.156747 5 Li s 124 -0.152014 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.551746D-01 - MO Center= -1.6D+00, -3.3D-01, -1.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.580411 7 Li s 73 0.559824 5 Li s - 127 -0.478990 7 Li s 123 -0.467003 7 Li s - 69 0.374418 5 Li s 65 0.357541 5 Li s - 33 0.253352 2 H s 124 0.225333 7 Li px - 53 -0.211671 4 H s 15 -0.206091 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.462469D-01 - MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.671073 6 Li s 102 0.406760 6 Li s - 94 0.323281 6 Li s 14 -0.206957 1 Li s - 6 -0.186773 1 Li s 10 -0.169724 1 Li s - 99 0.160615 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.283548D-01 - MO Center= -6.2D-01, -2.5D+00, -7.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993494 1 Li s 10 0.688514 1 Li s - 102 -0.345981 6 Li s 33 -0.287137 2 H s - 53 -0.285312 4 H s 73 -0.279302 5 Li s - 131 -0.277435 7 Li s 98 0.221898 6 Li s - 6 0.183292 1 Li s 100 -0.162753 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.181844D-01 - MO Center= -5.3D-01, -7.3D-01, -7.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.431601 1 Li s 14 0.277257 1 Li s - 100 0.229510 6 Li py 70 -0.218746 5 Li px - 130 -0.199864 7 Li pz 99 0.161059 6 Li px - 101 0.160619 6 Li pz 71 0.157814 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.084673D-01 - MO Center= -4.9D-02, -6.9D-01, -6.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.167322 7 Li s 73 1.155155 5 Li s - 53 -0.654877 4 H s 33 0.626558 2 H s - 17 0.491933 1 Li pz 15 -0.473485 1 Li px - 101 -0.385612 6 Li pz 99 0.371162 6 Li px - 72 0.255742 5 Li pz 128 -0.236603 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.017747D-01 - MO Center= -3.7D-01, -1.3D+00, -3.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.434624 5 Li py 129 -0.424791 7 Li py - 99 -0.260527 6 Li px 101 0.247377 6 Li pz - 70 -0.211430 5 Li px 130 0.210820 7 Li pz - 33 -0.174173 2 H s - - Vector 15 Occ=0.000000D+00 E=-9.428550D-02 - MO Center= 5.6D-01, -5.9D-01, 6.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.203491 6 Li s 14 -1.696003 1 Li s - 43 -0.851287 3 H s 100 0.816469 6 Li py - 150 0.733622 8 H s 98 -0.430126 6 Li s - 103 -0.355341 6 Li px 105 -0.337961 6 Li pz - 12 -0.316098 1 Li py 17 -0.301888 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.863777D-02 - MO Center= -1.9D-01, -5.9D-01, -9.0D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.809880 6 Li s 14 -1.316895 1 Li s - 33 -0.837729 2 H s 53 -0.791930 4 H s - 72 0.499426 5 Li pz 128 0.493065 7 Li px - 127 0.471905 7 Li s 69 0.469435 5 Li s - 12 -0.440154 1 Li py 103 -0.424533 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.548804D-02 - MO Center= 4.0D-01, -1.1D+00, 3.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.222038 4 H s 33 1.205493 2 H s - 73 1.205548 5 Li s 131 -0.961617 7 Li s - 101 -0.847651 6 Li pz 99 0.828863 6 Li px - 70 -0.452771 5 Li px 130 0.439231 7 Li pz - 76 0.361877 5 Li pz 74 -0.354543 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.445358D-02 - MO Center= 2.3D-01, -6.5D-01, 2.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.767478 6 Li s 73 -2.348511 5 Li s - 131 -2.260031 7 Li s 150 1.065658 8 H s - 43 -0.978118 3 H s 69 -0.807511 5 Li s - 14 0.766596 1 Li s 127 -0.741845 7 Li s - 104 0.654692 6 Li py 10 0.632643 1 Li s - - Vector 19 Occ=0.000000D+00 E=-6.961728D-02 - MO Center= 1.6D+00, 6.9D-01, 1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.312520 1 Li s 102 -6.926597 6 Li s - 103 0.958610 6 Li px 150 -0.954353 8 H s - 105 0.937400 6 Li pz 73 -0.863907 5 Li s - 98 0.784690 6 Li s 10 0.761082 1 Li s - 15 0.755030 1 Li px 43 0.708708 3 H s - - Vector 20 Occ=0.000000D+00 E=-6.580656D-02 - MO Center= -8.1D-01, -1.1D+00, -8.7D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.376782 6 Li s 14 -3.505397 1 Li s - 73 -1.531268 5 Li s 15 -1.287057 1 Li px - 131 -1.284190 7 Li s 17 -1.255516 1 Li pz - 43 -0.894059 3 H s 13 -0.676918 1 Li pz - 150 0.666193 8 H s 11 -0.657257 1 Li px - - Vector 21 Occ=0.000000D+00 E=-6.381952D-02 - MO Center= 1.2D-01, -5.8D-01, -1.8D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.725269 1 Li s 73 -4.555288 5 Li s - 102 4.395453 6 Li s 131 -4.314275 7 Li s - 98 1.918002 6 Li s 33 -1.504289 2 H s - 53 -1.481804 4 H s 43 -1.336498 3 H s - 76 -1.024415 5 Li pz 132 -0.967075 7 Li px - - Vector 22 Occ=0.000000D+00 E=-5.891268D-02 - MO Center= 4.8D-01, 8.9D-02, 4.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.106881 7 Li s 73 2.947489 5 Li s - 105 1.577689 6 Li pz 103 -1.454394 6 Li px - 132 -1.256620 7 Li px 76 1.222452 5 Li pz - 101 1.159412 6 Li pz 99 -1.110257 6 Li px - 17 -0.849044 1 Li pz 15 0.840597 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.354884D-02 - MO Center= -9.9D-01, -8.9D-01, -1.0D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.603852 1 Li s 102 -1.470231 6 Li s - 10 0.971655 1 Li s 98 0.810928 6 Li s - 74 0.662871 5 Li px 134 0.661277 7 Li pz - 103 0.566257 6 Li px 69 -0.519008 5 Li s - 15 -0.503614 1 Li px 127 -0.472918 7 Li s - - Vector 24 Occ=0.000000D+00 E=-5.135680D-02 - MO Center= 2.4D+00, -5.4D-01, 2.2D+00, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.794065 6 Li s 14 -14.669133 1 Li s - 103 -3.511156 6 Li px 105 -3.341096 6 Li pz - 10 -3.310120 1 Li s 98 3.229433 6 Li s - 17 -2.282988 1 Li pz 15 -2.214691 1 Li px - 43 -1.763789 3 H s 150 1.749888 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.960383D-02 - MO Center= -1.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.874058 5 Li s 131 -1.387673 7 Li s - 76 1.304712 5 Li pz 132 -1.172245 7 Li px - 103 -0.932114 6 Li px 105 0.846122 6 Li pz - 72 0.820114 5 Li pz 69 0.809939 5 Li s - 128 -0.785872 7 Li px 127 -0.752679 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.742271D-02 - MO Center= -1.8D+00, -2.2D+00, -2.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.718787 1 Li s 102 -4.787466 6 Li s - 131 -3.261559 7 Li s 73 -2.845123 5 Li s - 10 2.756113 1 Li s 16 1.719741 1 Li py - 17 1.510779 1 Li pz 134 1.168465 7 Li pz - 74 1.145659 5 Li px 15 1.127265 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.565416D-02 - MO Center= -1.1D+00, -2.5D+00, -9.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.673673 1 Li px 17 -1.391455 1 Li pz - 105 1.297103 6 Li pz 103 -0.964382 6 Li px - 102 -0.944551 6 Li s 14 0.881305 1 Li s - 75 -0.581314 5 Li py 131 0.523796 7 Li s - 133 0.505978 7 Li py 73 -0.492582 5 Li s - - Vector 28 Occ=0.000000D+00 E=-4.281297D-02 - MO Center= 5.0D-01, -1.4D+00, 7.3D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.111238 1 Li px 17 -2.032310 1 Li pz - 105 1.795252 6 Li pz 103 -1.757357 6 Li px - 132 -1.043305 7 Li px 133 -1.024698 7 Li py - 75 1.016043 5 Li py 131 -0.952963 7 Li s - 76 0.927177 5 Li pz 14 0.652791 1 Li s - - Vector 29 Occ=0.000000D+00 E=-3.825494D-02 - MO Center= -4.9D-03, -9.4D-01, 1.7D-02, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.195158 1 Li s 102 -8.167390 6 Li s - 131 -8.117316 7 Li s 73 -7.610769 5 Li s - 16 4.412038 1 Li py 17 2.068194 1 Li pz - 104 1.799217 6 Li py 15 1.750721 1 Li px - 103 1.585248 6 Li px 105 1.503642 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.769847D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.456125 6 Li s 131 -8.542499 7 Li s - 73 -7.980075 5 Li s 14 7.423361 1 Li s - 16 3.193201 1 Li py 132 -2.230456 7 Li px - 76 -2.211695 5 Li pz 105 -1.432277 6 Li pz - 103 -1.345485 6 Li px 104 -1.272614 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.205679D-02 - MO Center= -1.2D-01, -1.3D+00, 1.3D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.346450 1 Li s 73 -16.330950 5 Li s - 131 -15.756471 7 Li s 102 -9.761600 6 Li s - 15 5.309271 1 Li px 17 4.957993 1 Li pz - 76 -4.497944 5 Li pz 132 -4.489844 7 Li px - 10 3.352028 1 Li s 104 2.805334 6 Li py - - Vector 32 Occ=0.000000D+00 E=-2.932077D-02 - MO Center= -3.6D-01, -2.7D+00, -5.1D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.941826 5 Li s 131 -45.112451 7 Li s - 15 -19.150080 1 Li px 17 19.045184 1 Li pz - 74 -6.584769 5 Li px 134 6.222704 7 Li pz - 76 5.734258 5 Li pz 132 -5.531726 7 Li px - 75 -5.275311 5 Li py 133 5.101375 7 Li py - - Vector 33 Occ=0.000000D+00 E=-2.830662D-02 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 48.304844 1 Li s 102 -24.710597 6 Li s - 131 -11.680690 7 Li s 73 -11.496335 5 Li s - 105 4.319272 6 Li pz 103 4.101059 6 Li px - 17 3.665673 1 Li pz 15 3.605201 1 Li px - 10 3.366468 1 Li s 16 3.378221 1 Li py - - Vector 34 Occ=0.000000D+00 E=-2.675957D-02 - MO Center= 2.3D-02, -4.5D-01, 5.3D-02, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.605307 7 Li s 73 8.520225 5 Li s - 17 6.561547 1 Li pz 15 -6.104151 1 Li px - 103 4.284882 6 Li px 74 -4.192652 5 Li px - 134 4.170728 7 Li pz 105 -3.987854 6 Li pz - 127 -1.322922 7 Li s 14 1.243501 1 Li s - - Vector 35 Occ=0.000000D+00 E=-2.640503D-02 - MO Center= -4.6D-01, 1.8D-01, 1.9D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.081148 1 Li s 131 -14.084737 7 Li s - 73 -8.773619 5 Li s 102 -4.663489 6 Li s - 10 -4.474530 1 Li s 134 3.973558 7 Li pz - 74 3.062311 5 Li px 16 2.774953 1 Li py - 69 2.392812 5 Li s 132 -2.112169 7 Li px - - Vector 36 Occ=0.000000D+00 E=-2.488945D-02 - MO Center= -1.1D+00, -1.1D+00, -1.3D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 46.927063 6 Li s 14 -19.716149 1 Li s - 73 -14.980985 5 Li s 131 -12.438633 7 Li s - 105 -7.753264 6 Li pz 103 -7.430431 6 Li px - 17 -6.545141 1 Li pz 15 -6.182071 1 Li px - 76 -3.425750 5 Li pz 132 -2.776261 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.364886D-02 - MO Center= -1.4D+00, -3.0D-01, -1.9D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.957571 7 Li s 73 16.453865 5 Li s - 76 5.130446 5 Li pz 132 -5.052140 7 Li px - 103 -3.445634 6 Li px 53 2.906825 4 H s - 105 2.874778 6 Li pz 33 -2.766841 2 H s - 15 -2.679431 1 Li px 17 2.103068 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.253908D-02 - MO Center= 1.9D+00, -7.6D-01, 1.9D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.813959 1 Li s 73 -8.963621 5 Li s - 98 -8.135354 6 Li s 131 -8.035821 7 Li s - 10 6.092321 1 Li s 102 5.007064 6 Li s - 99 2.988310 6 Li px 101 2.770565 6 Li pz - 16 2.676077 1 Li py 33 2.570166 2 H s - - Vector 39 Occ=0.000000D+00 E=-1.550463D-02 - MO Center= -1.9D+00, -7.2D-01, -2.0D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.252612 1 Li s 73 -21.230266 5 Li s - 131 -20.007311 7 Li s 102 6.796897 6 Li s - 16 5.580573 1 Li py 10 -4.912149 1 Li s - 76 -4.166274 5 Li pz 132 -4.031824 7 Li px - 74 3.934092 5 Li px 134 3.678124 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.515117D-02 - MO Center= -3.2D-01, 4.9D-01, -3.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.334529 7 Li s 73 20.624951 5 Li s - 17 10.048814 1 Li pz 15 -9.780758 1 Li px - 69 -5.649757 5 Li s 127 5.528954 7 Li s - 13 -4.210504 1 Li pz 134 4.175374 7 Li pz - 74 -4.015598 5 Li px 11 3.985074 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.146118D-02 - MO Center= 2.3D-01, 7.5D-01, 2.6D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.114736 1 Li s 98 -6.171439 6 Li s - 10 5.896190 1 Li s 102 -5.564078 6 Li s - 131 -5.023164 7 Li s 73 -4.488468 5 Li s - 16 3.009998 1 Li py 134 2.153632 7 Li pz - 74 2.064144 5 Li px 11 2.007231 1 Li px - - Vector 42 Occ=0.000000D+00 E=-1.272612D-03 - MO Center= -3.4D-02, -1.8D+00, -3.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.217792 1 Li s 131 -5.493094 7 Li s - 73 -4.476318 5 Li s 102 4.409164 6 Li s - 53 1.570862 4 H s 132 -1.310136 7 Li px - 76 -1.283925 5 Li pz 33 0.975749 2 H s - 12 0.873113 1 Li py 98 -0.814595 6 Li s - - Vector 43 Occ=0.000000D+00 E= 3.008359D-03 - MO Center= 1.1D+00, 1.5D-01, 6.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.617932 6 Li s 14 -22.443632 1 Li s - 103 -4.788329 6 Li px 105 -4.551026 6 Li pz - 69 -4.412342 5 Li s 127 -3.760492 7 Li s - 15 -3.656284 1 Li px 53 3.366985 4 H s - 131 -2.968324 7 Li s 73 2.781327 5 Li s - - Vector 44 Occ=0.000000D+00 E= 4.858890D-03 - MO Center= -2.1D-01, -2.5D+00, -1.2D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.379048 5 Li s 131 -25.002202 7 Li s - 17 12.548097 1 Li pz 15 -11.743548 1 Li px - 33 -5.171977 2 H s 53 4.872609 4 H s - 74 -3.544624 5 Li px 134 3.530976 7 Li pz - 102 -3.382267 6 Li s 133 3.136685 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.229588D-03 - MO Center= -1.2D+00, -3.0D-01, -5.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.729188 1 Li s 102 -10.345285 6 Li s - 73 -4.060045 5 Li s 15 3.448541 1 Li px - 10 -2.510018 1 Li s 128 1.839507 7 Li px - 103 1.824118 6 Li px 69 1.724750 5 Li s - 72 1.594048 5 Li pz 17 1.486743 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.654080D-03 - MO Center= -1.0D+00, -2.4D+00, -1.1D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.659358 5 Li s 131 -5.346894 7 Li s - 102 -4.345176 6 Li s 14 3.906729 1 Li s - 33 -2.848301 2 H s 53 2.645343 4 H s - 105 2.547400 6 Li pz 127 1.664235 7 Li s - 11 -1.264632 1 Li px 132 -1.140135 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.571382D-02 - MO Center= -7.5D-01, -3.3D-01, -6.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.977860 7 Li s 73 11.906363 5 Li s - 17 3.540229 1 Li pz 53 3.474605 4 H s - 15 -3.215289 1 Li px 33 -3.117577 2 H s - 132 -2.304421 7 Li px 134 2.138823 7 Li pz - 76 2.111411 5 Li pz 74 -1.944082 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.745875D-02 - MO Center= 5.8D-01, -1.5D+00, 6.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.733179 6 Li s 73 -17.846335 5 Li s - 131 -17.819716 7 Li s 14 13.652545 1 Li s - 98 -7.650766 6 Li s 76 -4.407862 5 Li pz - 132 -4.330268 7 Li px 105 -3.300215 6 Li pz - 103 -3.234977 6 Li px 16 3.085303 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.373551D-02 - MO Center= -9.9D-01, -1.3D+00, -9.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.070192 1 Li s 102 -29.369248 6 Li s - 17 5.616453 1 Li pz 15 5.174345 1 Li px - 103 4.979075 6 Li px 105 4.822715 6 Li pz - 10 -4.788454 1 Li s 98 4.736206 6 Li s - 16 3.093073 1 Li py 131 -1.865608 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.886598D-02 - MO Center= -1.0D+00, -8.6D-01, -6.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -23.558846 7 Li s 73 22.167645 5 Li s - 17 10.086019 1 Li pz 15 -9.902505 1 Li px - 53 -4.582352 4 H s 134 4.288889 7 Li pz - 33 4.028204 2 H s 74 -3.979101 5 Li px - 133 2.507717 7 Li py 75 -2.320885 5 Li py - - Vector 51 Occ=0.000000D+00 E= 2.986245D-02 - MO Center= -1.4D-02, -9.5D-01, -2.3D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 30.777138 5 Li s 131 -20.515943 7 Li s - 14 -15.202777 1 Li s 15 -9.353299 1 Li px - 17 7.274884 1 Li pz 127 5.059188 7 Li s - 76 4.988569 5 Li pz 102 4.553154 6 Li s - 103 -3.895565 6 Li px 132 -3.715140 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.017122D-02 - MO Center= -2.9D-01, -6.9D-01, -3.8D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.092718 1 Li s 131 -17.908043 7 Li s - 102 -7.151348 6 Li s 17 4.379789 1 Li pz - 98 4.381356 6 Li s 69 -4.085123 5 Li s - 132 -2.902373 7 Li px 105 2.857004 6 Li pz - 101 -2.429422 6 Li pz 134 2.329842 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.353647D-02 - MO Center= -3.0D-01, -2.2D+00, -2.0D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.067586 1 Li s 102 -15.853023 6 Li s - 131 -12.871646 7 Li s 73 -8.984378 5 Li s - 33 4.636597 2 H s 17 3.809209 1 Li pz - 53 3.808719 4 H s 98 -3.712324 6 Li s - 105 2.597002 6 Li pz 134 2.608653 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.894529D-02 - MO Center= -6.8D-01, -1.4D+00, -6.2D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.699992 1 Li s 73 -12.211660 5 Li s - 131 -12.247088 7 Li s 10 -10.501409 1 Li s - 33 -5.630109 2 H s 53 -5.285438 4 H s - 127 5.074220 7 Li s 69 5.047063 5 Li s - 98 4.112363 6 Li s 16 2.880178 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.640352D-02 - MO Center= -7.9D-01, -1.2D+00, -7.6D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.878021 1 Li s 131 -7.235837 7 Li s - 98 -6.985115 6 Li s 73 -6.154465 5 Li s - 53 5.066709 4 H s 33 4.739580 2 H s - 102 3.092859 6 Li s 16 2.724060 1 Li py - 12 -1.908378 1 Li py 101 1.904351 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.349390D-02 - MO Center= -5.5D-02, -6.1D-01, -1.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.107373 5 Li s 131 -6.910166 7 Li s - 33 -5.378556 2 H s 69 -4.950412 5 Li s - 127 4.650374 7 Li s 53 4.466154 4 H s - 17 2.214325 1 Li pz 15 -2.173186 1 Li px - 74 -1.788544 5 Li px 72 -1.771753 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.540037D-02 - MO Center= -4.4D-01, -7.7D-01, -5.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.702408 1 Li s 53 -6.358852 4 H s - 33 -6.108543 2 H s 102 2.729040 6 Li s - 14 -2.320114 1 Li s 11 2.070851 1 Li px - 13 1.969291 1 Li pz 94 1.589971 6 Li s - 150 -1.289189 8 H s 12 1.242665 1 Li py - - Vector 58 Occ=0.000000D+00 E= 8.086470D-02 - MO Center= 2.3D-01, 1.9D+00, 2.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.354861 6 Li s 73 -7.615525 5 Li s - 53 4.891775 4 H s 33 4.771201 2 H s - 150 -4.238784 8 H s 131 -3.952091 7 Li s - 14 -3.874753 1 Li s 43 3.876416 3 H s - 127 -3.801732 7 Li s 103 -2.902556 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.132820D-02 - MO Center= -4.9D-01, -1.3D+00, -5.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.482441 7 Li s 69 5.222073 5 Li s - 102 -4.794259 6 Li s 13 4.190740 1 Li pz - 73 -4.065766 5 Li s 127 -3.820704 7 Li s - 15 3.374916 1 Li px 11 -3.289373 1 Li px - 17 -2.900333 1 Li pz 70 -1.736232 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.023500D-02 - MO Center= 6.0D-02, -2.8D-02, 1.4D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.191802 1 Li s 102 -6.121290 6 Li s - 98 -5.611658 6 Li s 10 2.937247 1 Li s - 33 2.764511 2 H s 53 2.753754 4 H s - 43 -2.458318 3 H s 150 2.359239 8 H s - 131 -2.285393 7 Li s 73 -2.172984 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.069049D-01 - MO Center= -5.5D-01, -8.5D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.636964 2 H s 53 -2.622066 4 H s - 13 -1.054250 1 Li pz 11 0.913637 1 Li px - 32 -0.855996 2 H s 52 0.822379 4 H s - 83 0.520303 5 Li dxx 143 -0.506221 7 Li dxz - 146 -0.508450 7 Li dzz 85 0.484813 5 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.202977D-01 - MO Center= -1.4D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.550242 2 H s 10 3.293982 1 Li s - 53 -2.753910 4 H s 13 1.232995 1 Li pz - 94 1.198221 6 Li s 11 0.920400 1 Li px - 98 -0.819516 6 Li s 95 -0.794473 6 Li px - 101 0.756428 6 Li pz 102 -0.721026 6 Li s - - Vector 63 Occ=0.000000D+00 E= 1.273002D-01 - MO Center= -7.1D-01, -8.4D-01, -4.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.781089 5 Li s 131 -2.684237 7 Li s - 11 2.236009 1 Li px 127 2.077257 7 Li s - 13 -2.020867 1 Li pz 69 -1.915067 5 Li s - 53 -1.901567 4 H s 15 -1.573460 1 Li px - 17 1.547513 1 Li pz 33 1.166036 2 H s - - Vector 64 Occ=0.000000D+00 E= 1.326196D-01 - MO Center= -5.4D-01, -1.2D+00, -1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.251355 4 H s 33 4.804688 2 H s - 73 -2.637581 5 Li s 131 2.494484 7 Li s - 69 1.517069 5 Li s 127 -1.211641 7 Li s - 17 -0.976432 1 Li pz 15 0.905241 1 Li px - 65 0.842864 5 Li s 95 0.810287 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.338475D-01 - MO Center= -3.0D-01, -1.0D+00, -6.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.993691 1 Li s 98 -2.761829 6 Li s - 33 2.355880 2 H s 14 1.652687 1 Li s - 127 -1.652050 7 Li s 102 -1.497180 6 Li s - 69 -1.435765 5 Li s 53 1.240347 4 H s - 99 1.090668 6 Li px 101 0.965095 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.502445D-01 - MO Center= -5.7D-01, -8.6D-01, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.599623 6 Li s 53 -3.339993 4 H s - 10 -3.058092 1 Li s 33 -2.950258 2 H s - 69 1.290458 5 Li s 127 1.166032 7 Li s - 84 -1.115135 5 Li dxy 145 -1.111507 7 Li dyz - 12 -0.987369 1 Li py 94 0.882786 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.727783D-01 - MO Center= -3.4D-02, -1.1D+00, 1.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.425206 2 H s 53 -1.406321 4 H s - 131 1.123082 7 Li s 142 1.089158 7 Li dxy - 52 -1.077175 4 H s 73 -1.038300 5 Li s - 32 1.031931 2 H s 87 -0.955811 5 Li dyz - 113 0.925485 6 Li dxy 116 -0.842062 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.786206D-01 - MO Center= -2.6D-01, -7.8D-01, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.895556 6 Li s 14 -3.042313 1 Li s - 10 2.056176 1 Li s 98 -1.594416 6 Li s - 73 -1.022879 5 Li s 87 -0.997943 5 Li dyz - 105 -0.881059 6 Li pz 103 -0.844758 6 Li px - 142 -0.794551 7 Li dxy 17 -0.716194 1 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.065366D-01 - MO Center= 3.3D-03, -1.2D+00, -1.7D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.190600 5 Li s 127 -3.190002 7 Li s - 10 3.034347 1 Li s 33 2.627942 2 H s - 53 2.407070 4 H s 14 2.155766 1 Li s - 114 1.268672 6 Li dxz 72 -1.221504 5 Li pz - 128 -1.218671 7 Li px 73 -1.116470 5 Li s - - Vector 70 Occ=0.000000D+00 E= 2.196405D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.726474 4 H s 131 -3.788110 7 Li s - 73 3.142123 5 Li s 33 -3.117251 2 H s - 17 1.971631 1 Li pz 15 -1.816651 1 Li px - 7 -1.418422 1 Li px 52 1.310002 4 H s - 9 1.202736 1 Li pz 84 1.016717 5 Li dxy - - Vector 71 Occ=0.000000D+00 E= 2.219775D-01 - MO Center= 1.6D-01, -1.1D+00, 2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.846281 1 Li s 98 -4.415941 6 Li s - 73 -2.908635 5 Li s 131 -2.548366 7 Li s - 127 1.452239 7 Li s 33 1.341523 2 H s - 69 1.246945 5 Li s 53 1.221700 4 H s - 99 1.158121 6 Li px 115 1.022681 6 Li dyy - - Vector 72 Occ=0.000000D+00 E= 2.310315D-01 - MO Center= -2.5D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.912390 2 H s 53 7.625157 4 H s - 98 -7.425988 6 Li s 14 4.501714 1 Li s - 6 -2.264284 1 Li s 73 -1.917356 5 Li s - 131 -1.779465 7 Li s 99 1.757058 6 Li px - 94 -1.673676 6 Li s 65 -1.538990 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.452677D-01 - MO Center= 5.2D-03, -1.0D+00, 7.7D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.744539 2 H s 127 -2.967711 7 Li s - 69 2.841747 5 Li s 73 -2.626628 5 Li s - 53 -2.565260 4 H s 131 1.924368 7 Li s - 32 1.720456 2 H s 52 -1.390894 4 H s - 72 1.157040 5 Li pz 128 -1.157892 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.556648D-01 - MO Center= -9.2D-01, -1.6D+00, -9.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.459084 1 Li dxx 29 -1.438681 1 Li dzz - 32 1.421401 2 H s 52 -1.183311 4 H s - 7 0.610211 1 Li px 9 -0.512415 1 Li pz - 83 0.439726 5 Li dxx 146 -0.408502 7 Li dzz - 95 0.385284 6 Li px 124 -0.355352 7 Li px - - Vector 75 Occ=0.000000D+00 E= 2.659848D-01 - MO Center= -3.7D-01, -1.3D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.716552 1 Li s 102 -4.387219 6 Li s - 53 -2.138653 4 H s 33 -2.022828 2 H s - 116 1.234643 6 Li dyz 113 1.222629 6 Li dxy - 25 1.206673 1 Li dxy 28 1.198724 1 Li dyz - 98 1.038712 6 Li s 10 0.928475 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.758162D-01 - MO Center= 3.1D-01, -9.5D-01, 6.2D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.250014 6 Li s 94 5.005709 6 Li s - 52 -4.410099 4 H s 53 -4.066075 4 H s - 32 -3.775923 2 H s 33 -3.636391 2 H s - 97 -3.505383 6 Li pz 95 -3.478409 6 Li px - 131 3.187746 7 Li s 65 3.029693 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.907590D-01 - MO Center= -9.3D-02, -1.1D+00, -2.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.299218 1 Li s 102 -11.072986 6 Li s - 10 -5.807113 1 Li s 131 -4.296624 7 Li s - 6 -4.065611 1 Li s 7 -3.899461 1 Li px - 9 -3.859017 1 Li pz 95 -3.631721 6 Li px - 94 3.323327 6 Li s 53 3.148738 4 H s - - Vector 78 Occ=0.000000D+00 E= 2.979121D-01 - MO Center= -4.3D-01, -1.2D+00, -3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.086873 5 Li s 131 -6.902717 7 Li s - 33 -6.439542 2 H s 32 -5.794609 2 H s - 53 4.844735 4 H s 52 4.784773 4 H s - 14 -3.742671 1 Li s 97 3.252735 6 Li pz - 124 3.263730 7 Li px 68 -2.943655 5 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.298188D-01 - MO Center= -7.1D-01, -6.9D-01, -4.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.311490 6 Li s 131 -5.051172 7 Li s - 73 -4.242459 5 Li s 10 -3.265985 1 Li s - 123 3.002104 7 Li s 14 2.882314 1 Li s - 65 2.690329 5 Li s 26 2.381915 1 Li dxz - 127 1.925055 7 Li s 94 -1.757187 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.325869D-01 - MO Center= -7.9D-01, -1.2D+00, -7.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.674352 5 Li s 131 -3.629152 7 Li s - 69 -1.769529 5 Li s 127 1.766428 7 Li s - 17 1.728956 1 Li pz 15 -1.669592 1 Li px - 28 -1.621171 1 Li dyz 25 1.581125 1 Li dxy - 9 -1.492848 1 Li pz 7 1.329276 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.455215D-01 - MO Center= -1.8D-01, 9.8D-01, -8.5D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.646800 1 Li s 102 -5.207339 6 Li s - 73 -3.362101 5 Li s 6 -2.575534 1 Li s - 131 -2.503208 7 Li s 10 -2.455906 1 Li s - 98 2.329838 6 Li s 33 -2.007757 2 H s - 53 -1.611760 4 H s 69 1.474785 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.518931D-01 - MO Center= -5.2D-02, 1.8D-01, -2.5D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.704436 6 Li s 10 -2.237885 1 Li s - 53 -1.331315 4 H s 33 -1.239574 2 H s - 73 -1.234752 5 Li s 6 -1.137346 1 Li s - 26 1.131150 1 Li dxz 131 -0.933365 7 Li s - 149 0.853859 8 H s 27 0.845230 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.574620D-01 - MO Center= -3.9D-01, -3.3D-01, -3.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.940736 7 Li s 73 10.773397 5 Li s - 17 3.752789 1 Li pz 15 -3.671471 1 Li px - 53 -3.671253 4 H s 33 3.629237 2 H s - 123 2.264285 7 Li s 52 -2.216581 4 H s - 32 2.170956 2 H s 65 -2.083800 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.648014D-01 - MO Center= -6.1D-01, -8.7D-01, -7.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.244585 7 Li s 73 1.217461 5 Li s - 67 -1.023846 5 Li py 125 1.006596 7 Li py - 32 0.825100 2 H s 66 0.815674 5 Li px - 63 0.792586 5 Li py 126 -0.790784 7 Li pz - 71 0.781715 5 Li py 121 -0.759655 7 Li py - - Vector 85 Occ=0.000000D+00 E= 3.703003D-01 - MO Center= -3.9D-01, -2.3D-01, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.263542 1 Li s 102 -4.165008 6 Li s - 73 -3.190543 5 Li s 131 -2.927642 7 Li s - 33 -2.717991 2 H s 53 -2.456972 4 H s - 6 -1.520786 1 Li s 69 1.291703 5 Li s - 112 1.220600 6 Li dxx 127 1.193655 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.770522D-01 - MO Center= -5.8D-01, -9.4D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.989612 1 Li s 73 -2.419079 5 Li s - 98 -2.409095 6 Li s 102 -2.243439 6 Li s - 53 2.205510 4 H s 131 -2.202144 7 Li s - 33 2.016157 2 H s 94 -1.462937 6 Li s - 10 1.446217 1 Li s 32 1.131193 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.844250D-01 - MO Center= -7.9D-03, -1.0D+00, 2.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.389204 4 H s 33 -1.884515 2 H s - 14 -1.697976 1 Li s 73 0.996931 5 Li s - 131 0.963315 7 Li s 117 -0.945051 6 Li dzz - 11 -0.831602 1 Li px 99 -0.671129 6 Li px - 94 0.659485 6 Li s 51 0.626347 4 H s - - Vector 88 Occ=0.000000D+00 E= 3.862573D-01 - MO Center= 9.7D-02, -7.4D-01, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.240291 1 Li s 102 4.241293 6 Li s - 131 -4.025525 7 Li s 73 -3.950033 5 Li s - 94 -2.848120 6 Li s 98 -2.183685 6 Li s - 112 2.162967 6 Li dxx 115 2.022503 6 Li dyy - 117 1.943917 6 Li dzz 33 -1.660614 2 H s - - Vector 89 Occ=0.000000D+00 E= 3.929493D-01 - MO Center= 4.3D-01, -1.2D+00, 4.7D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.571392 1 Li s 102 -4.138883 6 Li s - 96 1.427207 6 Li py 100 -1.091327 6 Li py - 92 -1.065603 6 Li py 10 -0.924936 1 Li s - 65 -0.873045 5 Li s 15 0.865262 1 Li px - 17 0.865591 1 Li pz 123 -0.857146 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.066868D-01 - MO Center= -5.5D-01, -1.0D+00, -5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.070157 4 H s 32 1.973263 2 H s - 97 -1.961204 6 Li pz 53 -1.743435 4 H s - 95 1.734592 6 Li px 33 1.701152 2 H s - 66 -1.654690 5 Li px 126 1.635730 7 Li pz - 146 -1.440673 7 Li dzz 83 1.427485 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.150368D-01 - MO Center= -6.5D-01, -1.7D+00, -6.6D-01, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.478350 1 Li s 73 -1.869425 5 Li s - 131 -1.733919 7 Li s 6 -1.469480 1 Li s - 26 -1.412151 1 Li dxz 8 -1.223859 1 Li py - 4 0.964273 1 Li py 94 0.915322 6 Li s - 12 0.903979 1 Li py 29 0.836883 1 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.227231D-01 - MO Center= -1.9D-01, -1.5D+00, -1.7D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.517546 1 Li dxz 95 2.985943 6 Li px - 97 2.739131 6 Li pz 9 2.722637 1 Li pz - 7 2.653503 1 Li px 114 -2.542790 6 Li dxz - 112 -2.059084 6 Li dxx 6 2.019678 1 Li s - 117 -1.909371 6 Li dzz 33 1.543969 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.515335D-01 - MO Center= -3.4D-01, -1.5D+00, -5.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.778041 2 H s 52 4.469677 4 H s - 33 3.970193 2 H s 53 3.608786 4 H s - 68 -2.948541 5 Li pz 26 -2.747038 1 Li dxz - 124 -2.682252 7 Li px 98 -2.499643 6 Li s - 88 -2.393622 5 Li dzz 102 2.372885 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.619999D-01 - MO Center= 5.8D-01, 3.7D+00, 6.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.920845 5 Li s 127 -0.922264 7 Li s - 32 0.536205 2 H s 13 0.464888 1 Li pz - 52 -0.455741 4 H s 11 -0.437517 1 Li px - 154 -0.408058 8 H px 156 0.403530 8 H pz - 47 -0.398809 3 H px 49 0.394274 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.674087D-01 - MO Center= -6.2D-01, -1.5D+00, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.554458 2 H s 52 -5.418899 4 H s - 9 -4.909237 1 Li pz 7 4.311269 1 Li px - 13 2.312648 1 Li pz 97 -2.218770 6 Li pz - 11 -2.118774 1 Li px 127 -1.877329 7 Li s - 131 1.818762 7 Li s 69 1.781820 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.686800D-01 - MO Center= -2.9D-01, -5.6D-01, -5.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 4.014230 1 Li dxx 29 3.692025 1 Li dzz - 52 -3.527069 4 H s 7 3.231795 1 Li px - 98 2.722543 6 Li s 6 -2.499619 1 Li s - 10 -2.481002 1 Li s 32 -2.187336 2 H s - 27 2.168047 1 Li dyy 9 2.025103 1 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.900187D-01 - MO Center= -1.3D-01, -1.1D+00, 5.1D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -2.280666 7 Li s 141 2.234770 7 Li dxx - 65 2.202801 5 Li s 124 2.168177 7 Li px - 88 -2.028291 5 Li dzz 68 -1.902973 5 Li pz - 32 -1.670456 2 H s 73 1.663284 5 Li s - 131 -1.659343 7 Li s 146 1.477444 7 Li dzz - - Vector 98 Occ=0.000000D+00 E= 5.077054D-01 - MO Center= 4.3D-01, 2.6D+00, 4.5D-01, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.792679 6 Li s 98 3.492956 6 Li s - 24 -1.992095 1 Li dxx 29 -1.979317 1 Li dzz - 33 -1.814499 2 H s 53 -1.819212 4 H s - 7 -1.559724 1 Li px 9 -1.511907 1 Li pz - 73 1.453389 5 Li s 131 1.424433 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.903 0.736 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.767 0.876 0.950 0.971 0.948 0.757 0.876 0.661 0.691 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 30 29 - overlap 0.606 0.668 0.694 0.680 0.676 0.732 0.873 0.801 0.861 0.815 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 31 34 36 37 36 38 39 40 - overlap 0.688 0.855 0.611 0.894 0.566 0.848 0.673 0.814 0.873 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 50 - overlap 0.937 0.733 0.877 0.737 0.744 0.973 0.883 0.671 0.713 0.696 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 55 56 54 59 57 58 60 - overlap 0.833 0.675 0.928 0.849 0.945 0.830 0.907 0.763 0.767 0.958 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.970 0.953 0.941 0.935 0.980 0.987 0.989 0.985 0.991 0.973 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 80 79 - overlap 0.981 0.970 0.820 0.807 0.976 0.984 0.989 0.968 0.988 0.829 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 89 84 89 90 - overlap 0.927 0.868 0.950 0.671 0.805 0.828 0.566 0.698 0.708 0.890 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 100 99 - overlap 0.726 0.761 0.979 0.901 0.963 0.909 0.997 0.995 0.897 0.889 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.982 0.978 0.999 0.999 0.997 0.996 0.929 0.928 1.000 0.997 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 120 117 118 119 123 - overlap 0.996 0.887 0.829 0.949 0.784 0.624 0.523 0.545 0.833 0.639 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 120 126 125 127 129 128 130 - overlap 0.752 0.597 0.794 0.533 0.774 0.737 0.979 0.887 0.881 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.981 0.936 0.977 0.931 0.987 1.000 0.988 0.988 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 1.000 0.998 1.000 0.980 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.981 0.997 1.000 0.996 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.49858610 y = -1.52091858 z = -0.49248897 - - moments of inertia (a.u.) - ------------------ - 532.832849935888 -28.322844196755 184.778669847233 - -28.322844196755 673.954759655983 -28.735568701432 - 184.778669847233 -28.735568701432 530.881319277649 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.433547 4.427371 1.301933 -5.295757 - 1 0 1 0 -1.710583 7.632961 6.013937 -15.357481 - 1 0 0 1 0.328675 4.218587 1.335414 -5.225325 - - 2 2 0 0 2.579006 -88.138216 -63.341326 154.058548 - 2 1 1 0 -0.118740 -18.903408 -13.752321 32.536989 - 2 1 0 1 -15.622696 31.381546 31.567614 -78.571856 - 2 0 2 0 -11.649804 -103.614550 -94.497390 186.462136 - 2 0 1 1 -0.079776 -18.963222 -14.283874 33.167321 - 2 0 0 2 3.321859 -87.811176 -64.164385 155.297420 - - Line search: - step= 1.00 grad=-5.9D-05 hess= 1.5D-05 energy= -29.707988 mode=downhill - new step= 2.02 predicted energy= -29.708003 - - -------- - Step 42 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.02437118 -1.74900300 -1.01555401 - 2 h 1.0000 -1.02115822 -1.38065642 1.17316298 - 3 h 1.0000 0.35874760 3.95290820 0.37798688 - 4 h 1.0000 1.16130325 -1.39405072 -1.09195255 - 5 li 3.0000 1.51027317 -0.69172365 -2.96842590 - 6 li 3.0000 1.06310333 -1.30529677 1.03005807 - 7 li 3.0000 -2.96930802 -0.69967813 1.55102957 - 8 h 1.0000 0.94615657 3.97769260 0.97265445 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.9735447282 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.3212017561 -15.4602470194 -5.2474385259 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2724.8 - Time prior to 1st pass: 2724.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7079943044 -4.57D+01 9.10D-05 7.01D-06 2728.5 - 7.23D-05 6.49D-06 - d= 0,ls=0.0,diis 2 -29.7080013600 -7.06D-06 8.15D-05 9.74D-07 2732.2 - 1.05D-05 8.64D-07 - d= 0,ls=0.0,diis 3 -29.7080018735 -5.13D-07 4.43D-05 3.87D-07 2736.0 - 5.66D-06 2.87D-07 - d= 0,ls=0.0,diis 4 -29.7080013019 5.72D-07 3.78D-05 4.37D-07 2739.7 - 2.96D-06 1.53D-07 - d= 0,ls=0.0,diis 5 -29.7080023771 -1.08D-06 1.56D-05 7.89D-08 2743.4 - 1.90D-06 2.83D-08 - d= 0,ls=0.0,diis 6 -29.7080025961 -2.19D-07 6.30D-06 7.66D-09 2747.2 - 7.21D-07 1.71D-09 - - - Total DFT energy = -29.708002596067 - One electron energy = -70.735531636703 - Coulomb energy = 30.885289645374 - Exchange-Corr. energy = -5.831305332946 - Nuclear repulsion energy = 15.973544728208 - - Numeric. integr. density = 14.999995760391 - - Total iterative time = 22.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782633D+00 - MO Center= -3.0D+00, -7.0D-01, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587425 7 Li s 119 0.435620 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782122D+00 - MO Center= 1.5D+00, -6.9D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587356 5 Li s 61 0.435582 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771917D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587336 6 Li s 90 0.435178 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751312D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588111 1 Li s 2 0.430719 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.482477D-01 - MO Center= 6.5D-01, 4.0D+00, 6.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246272 3 H s 148 0.246459 8 H s - 42 0.194012 3 H s 149 0.186719 8 H s - 40 0.182427 3 H s 147 0.182357 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.927468D-01 - MO Center= 7.5D-02, -1.3D+00, -1.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.274661 4 H s 32 0.257800 2 H s - 94 0.239482 6 Li s 6 0.198506 1 Li s - 51 0.175296 4 H s 31 0.162380 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.645668D-01 - MO Center= -7.6D-02, -1.3D+00, 4.4D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.335785 2 H s 52 -0.313871 4 H s - 31 0.192916 2 H s 51 -0.182020 4 H s - 123 0.150992 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.623798D-01 - MO Center= -1.6D+00, -8.8D-01, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.322599 1 Li s 102 -0.285047 6 Li s - 123 0.235283 7 Li s 65 0.225430 5 Li s - 98 -0.209290 6 Li s 6 0.206977 1 Li s - 127 0.185256 7 Li s 69 0.183617 5 Li s - 94 -0.151710 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.463070D-01 - MO Center= -1.3D+00, -5.1D-01, -1.4D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.470681 5 Li s 131 -0.453101 7 Li s - 65 0.324005 5 Li s 69 0.319969 5 Li s - 123 -0.312150 7 Li s 127 -0.299027 7 Li s - 68 -0.177890 5 Li pz 124 0.174093 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.323929D-01 - MO Center= 4.0D-01, -5.6D-01, 3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.741570 6 Li s 14 -0.572095 1 Li s - 69 0.347537 5 Li s 127 0.338186 7 Li s - 10 -0.310932 1 Li s 6 -0.270111 1 Li s - 94 0.245003 6 Li s 98 0.211197 6 Li s - 123 0.158956 7 Li s 99 0.153302 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.215870D-01 - MO Center= -1.2D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.069849 1 Li s 131 -0.759031 7 Li s - 73 -0.721076 5 Li s 102 0.643390 6 Li s - 98 0.512094 6 Li s 100 -0.166783 6 Li py - 132 -0.156498 7 Li px 76 -0.152503 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.161101D-01 - MO Center= 3.7D-01, -7.2D-01, 4.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.403657 6 Li s 131 -0.765852 7 Li s - 73 -0.516059 5 Li s 10 0.411275 1 Li s - 99 0.321356 6 Li px 101 0.272048 6 Li pz - 94 0.261623 6 Li s 53 -0.208618 4 H s - 43 -0.189883 3 H s 103 -0.188928 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.128643D-01 - MO Center= 2.5D-01, -6.0D-01, 2.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.968099 5 Li s 131 -1.823113 7 Li s - 17 0.698417 1 Li pz 15 -0.671574 1 Li px - 33 0.429278 2 H s 53 -0.414155 4 H s - 101 -0.334817 6 Li pz 70 0.317136 5 Li px - 76 0.300953 5 Li pz 130 -0.292333 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.693505D-02 - MO Center= -6.6D-01, -1.5D+00, -6.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.398781 5 Li py 129 -0.390183 7 Li py - 131 -0.209436 7 Li s 75 0.186278 5 Li py - 133 -0.180975 7 Li py 17 0.176797 1 Li pz - 125 -0.177281 7 Li py 73 0.175546 5 Li s - 67 0.169474 5 Li py 15 -0.160421 1 Li px - - Vector 15 Occ=0.000000D+00 E=-8.965664D-02 - MO Center= 6.0D-01, -8.9D-01, 6.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.938906 1 Li s 102 -2.387316 6 Li s - 100 -0.658489 6 Li py 43 0.577633 3 H s - 150 -0.547948 8 H s 104 -0.508210 6 Li py - 17 0.484032 1 Li pz 15 0.470978 1 Li px - 103 0.384434 6 Li px 105 0.365817 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.292247D-02 - MO Center= 2.5D-02, -5.9D-01, 4.2D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.870552 7 Li s 73 0.862789 5 Li s - 102 -0.772619 6 Li s 33 -0.555192 2 H s - 53 -0.548379 4 H s 98 -0.473318 6 Li s - 72 0.400814 5 Li pz 128 0.385378 7 Li px - 76 0.362069 5 Li pz 132 0.352804 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.797118D-02 - MO Center= -3.9D-01, -1.8D-01, -2.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.333013 1 Li s 69 -0.787805 5 Li s - 33 0.777778 2 H s 127 -0.760764 7 Li s - 104 0.634365 6 Li py 12 -0.599040 1 Li py - 16 -0.575743 1 Li py 53 0.550783 4 H s - 150 0.481795 8 H s 128 -0.457192 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.664054D-02 - MO Center= 8.1D-01, -9.5D-01, 6.3D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.645265 4 H s 33 -1.483316 2 H s - 101 0.739134 6 Li pz 99 -0.726420 6 Li px - 73 0.601597 5 Li s 103 -0.593293 6 Li px - 131 -0.595033 7 Li s 105 0.581618 6 Li pz - 72 -0.531618 5 Li pz 128 0.425804 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.196715D-02 - MO Center= -3.3D-01, -1.2D+00, -4.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.553462 6 Li s 14 -6.683207 1 Li s - 98 -1.067696 6 Li s 105 -1.037289 6 Li pz - 103 -1.025155 6 Li px 150 0.701306 8 H s - 15 -0.663126 1 Li px 131 -0.620141 7 Li s - 17 -0.612279 1 Li pz 10 0.607824 1 Li s - - Vector 20 Occ=0.000000D+00 E=-7.058956D-02 - MO Center= -1.1D+00, -7.3D-01, -1.3D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.566444 1 Li s 73 -4.494067 5 Li s - 131 -4.176920 7 Li s 102 1.611360 6 Li s - 33 -1.111089 2 H s 53 -1.058871 4 H s - 98 0.886594 6 Li s 76 -0.800898 5 Li pz - 43 -0.766091 3 H s 15 0.758950 1 Li px - - Vector 21 Occ=0.000000D+00 E=-6.839491D-02 - MO Center= 4.1D-01, -2.1D+00, 9.4D-02, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -1.072134 6 Li s 14 1.004137 1 Li s - 102 0.952079 6 Li s 69 -0.638601 5 Li s - 150 0.585874 8 H s 12 0.555489 1 Li py - 17 0.556457 1 Li pz 11 0.551167 1 Li px - 127 -0.546350 7 Li s 13 0.538354 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.687327D-02 - MO Center= -2.1D+00, 1.1D+00, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.594476 7 Li s 73 3.444577 5 Li s - 127 1.253061 7 Li s 69 -1.168761 5 Li s - 105 0.577553 6 Li pz 103 -0.569121 6 Li px - 76 0.437873 5 Li pz 134 0.434891 7 Li pz - 132 -0.428108 7 Li px 74 -0.386076 5 Li px - - Vector 23 Occ=0.000000D+00 E=-6.273734D-02 - MO Center= -6.6D-01, -3.9D-01, -7.5D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.492530 6 Li pz 131 1.440300 7 Li s - 103 1.400308 6 Li px 74 -1.110331 5 Li px - 132 1.103832 7 Li px 76 -0.938812 5 Li pz - 134 0.909566 7 Li pz 73 -0.842720 5 Li s - 101 -0.775861 6 Li pz 11 -0.744055 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.145211D-02 - MO Center= -1.1D+00, 5.9D-01, -1.0D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.048138 1 Li s 73 -5.280257 5 Li s - 131 -4.909612 7 Li s 102 2.913513 6 Li s - 10 2.815778 1 Li s 76 -1.630192 5 Li pz - 134 1.438710 7 Li pz 132 -1.414864 7 Li px - 74 1.334818 5 Li px 98 1.164918 6 Li s - - Vector 25 Occ=0.000000D+00 E=-5.836176D-02 - MO Center= -9.8D-01, -1.8D+00, -1.0D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.896320 6 Li s 73 -5.089833 5 Li s - 131 -4.846421 7 Li s 14 2.894454 1 Li s - 15 -2.052210 1 Li px 17 -2.008204 1 Li pz - 134 1.077843 7 Li pz 74 1.047171 5 Li px - 76 -0.615561 5 Li pz 16 0.582681 1 Li py - - Vector 26 Occ=0.000000D+00 E=-5.498645D-02 - MO Center= -8.6D-01, -2.8D+00, -8.0D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.766184 1 Li pz 15 -2.188303 1 Li px - 103 1.881744 6 Li px 102 -1.601435 6 Li s - 73 1.546025 5 Li s 105 -1.352760 6 Li pz - 74 -1.014973 5 Li px 69 -0.873404 5 Li s - 134 0.844445 7 Li pz 14 0.818204 1 Li s - - Vector 27 Occ=0.000000D+00 E=-5.435478D-02 - MO Center= 6.9D-01, -2.2D-01, 8.1D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.719357 6 Li s 14 -14.132456 1 Li s - 73 -4.208779 5 Li s 131 -4.180930 7 Li s - 105 -4.147733 6 Li pz 103 -4.076638 6 Li px - 15 -3.302605 1 Li px 17 -3.074388 1 Li pz - 10 -2.820421 1 Li s 98 2.686822 6 Li s - - Vector 28 Occ=0.000000D+00 E=-5.135609D-02 - MO Center= -2.0D-01, -1.8D+00, -2.3D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.314240 1 Li px 17 -6.252679 1 Li pz - 131 5.708332 7 Li s 73 -5.652184 5 Li s - 105 2.148940 6 Li pz 103 -1.988675 6 Li px - 133 -1.577842 7 Li py 75 1.562594 5 Li py - 76 1.195695 5 Li pz 132 -1.193594 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.708397D-02 - MO Center= -1.9D-01, -1.4D+00, -1.6D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.934303 6 Li s 73 -5.547292 5 Li s - 131 -5.300597 7 Li s 76 -2.064237 5 Li pz - 132 -2.034959 7 Li px 14 -1.941834 1 Li s - 98 1.855843 6 Li s 105 -1.860031 6 Li pz - 103 -1.836952 6 Li px 104 -1.464628 6 Li py - - Vector 30 Occ=0.000000D+00 E=-4.412825D-02 - MO Center= -7.0D-01, -1.5D+00, -7.3D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.818548 1 Li s 102 -16.985279 6 Li s - 131 -9.403780 7 Li s 73 -8.853049 5 Li s - 16 6.028879 1 Li py 17 4.101171 1 Li pz - 15 3.838361 1 Li px 103 2.832471 6 Li px - 105 2.798211 6 Li pz 10 2.409601 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.861777D-02 - MO Center= -5.0D-01, -1.3D+00, -2.6D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.053274 1 Li s 102 -7.768098 6 Li s - 73 -3.417357 5 Li s 131 -3.397523 7 Li s - 16 2.666080 1 Li py 74 2.426179 5 Li px - 134 2.390114 7 Li pz 104 -2.130514 6 Li py - 132 1.262962 7 Li px 76 1.189278 5 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.620842D-02 - MO Center= -6.1D-02, -1.7D+00, -3.2D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.582751 5 Li s 131 -41.567488 7 Li s - 15 -19.307805 1 Li px 17 19.015530 1 Li pz - 74 -7.475083 5 Li px 134 6.669395 7 Li pz - 75 -4.988922 5 Li py 14 -4.886975 1 Li s - 76 4.820116 5 Li pz 133 4.714018 7 Li py - - Vector 33 Occ=0.000000D+00 E=-3.503755D-02 - MO Center= -5.4D-01, -1.9D+00, -8.5D-02, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 69.686436 1 Li s 131 -29.043001 7 Li s - 73 -22.608022 5 Li s 102 -17.204980 6 Li s - 17 6.433750 1 Li pz 134 5.732929 7 Li pz - 16 5.394888 1 Li py 132 -5.024952 7 Li px - 74 4.542964 5 Li px 76 -4.306208 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.288300D-02 - MO Center= 1.5D+00, -1.0D+00, 1.7D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.955753 5 Li s 131 -11.579681 7 Li s - 15 -7.111749 1 Li px 17 6.194446 1 Li pz - 134 4.119281 7 Li pz 74 -4.074789 5 Li px - 105 -3.757429 6 Li pz 14 -2.941398 1 Li s - 103 2.802090 6 Li px 102 2.582970 6 Li s - - Vector 35 Occ=0.000000D+00 E=-3.204815D-02 - MO Center= -1.1D+00, -1.1D+00, -9.6D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.223023 6 Li s 14 -17.561372 1 Li s - 131 -11.588847 7 Li s 15 -6.486434 1 Li px - 103 -6.205455 6 Li px 105 -4.486198 6 Li pz - 17 -3.777898 1 Li pz 73 -2.850496 5 Li s - 132 -2.636699 7 Li px 134 2.137333 7 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.056481D-02 - MO Center= -1.4D+00, -4.5D-01, -2.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.523753 5 Li s 131 -34.113409 7 Li s - 17 11.323812 1 Li pz 15 -10.104018 1 Li px - 76 7.550692 5 Li pz 132 -6.742326 7 Li px - 105 5.568923 6 Li pz 102 -4.687244 6 Li s - 74 -3.989154 5 Li px 103 -3.988842 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.837339D-02 - MO Center= 2.5D-01, -7.6D-02, 1.5D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 35.567199 6 Li s 14 -17.981278 1 Li s - 131 -9.127160 7 Li s 73 -8.787352 5 Li s - 103 -6.232446 6 Li px 105 -6.027990 6 Li pz - 10 4.826389 1 Li s 15 -4.314419 1 Li px - 17 -4.252580 1 Li pz 69 -2.266758 5 Li s - - Vector 38 Occ=0.000000D+00 E=-2.437195D-02 - MO Center= 1.1D+00, 7.5D-02, 8.6D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.084462 1 Li s 73 -11.451082 5 Li s - 131 -10.759705 7 Li s 10 -6.664836 1 Li s - 98 6.668985 6 Li s 102 6.240393 6 Li s - 99 -2.962939 6 Li px 76 -2.931372 5 Li pz - 101 -2.818490 6 Li pz 132 -2.747972 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.228294D-02 - MO Center= -2.0D-01, -1.2D+00, -4.1D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.243002 1 Li s 73 -19.534158 5 Li s - 131 -19.206172 7 Li s 102 9.566951 6 Li s - 16 5.094923 1 Li py 33 4.197858 2 H s - 53 4.064784 4 H s 76 -3.899639 5 Li pz - 98 -3.909517 6 Li s 132 -3.809400 7 Li px - - Vector 40 Occ=0.000000D+00 E=-1.696814D-02 - MO Center= -4.2D-01, 6.9D-01, -3.6D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.478456 7 Li s 73 14.300642 5 Li s - 17 6.441533 1 Li pz 15 -6.180732 1 Li px - 69 -5.932157 5 Li s 127 5.861396 7 Li s - 13 -4.169448 1 Li pz 11 4.028803 1 Li px - 134 2.942496 7 Li pz 74 -2.867088 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.237480D-02 - MO Center= 1.0D+00, 1.6D+00, 1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 22.119233 1 Li s 102 -19.647547 6 Li s - 10 5.376994 1 Li s 98 -5.239264 6 Li s - 105 3.467031 6 Li pz 103 3.439506 6 Li px - 16 2.672162 1 Li py 150 2.145070 8 H s - 99 1.921539 6 Li px 101 1.865195 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.665536D-03 - MO Center= 5.8D-02, -9.3D-01, -2.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.477806 1 Li s 131 -10.306587 7 Li s - 102 -3.783060 6 Li s 17 3.757787 1 Li pz - 98 -3.524763 6 Li s 73 -2.572444 5 Li s - 127 2.449955 7 Li s 132 -2.279844 7 Li px - 76 -1.799049 5 Li pz 134 1.723137 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 4.537189D-03 - MO Center= -3.4D-01, -2.2D+00, -2.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.761072 5 Li s 131 -17.472021 7 Li s - 15 -10.711210 1 Li px 17 9.236545 1 Li pz - 14 -6.106507 1 Li s 102 4.107653 6 Li s - 53 3.795690 4 H s 33 -3.028960 2 H s - 74 -3.017468 5 Li px 75 -2.818170 5 Li py - - Vector 44 Occ=0.000000D+00 E= 6.142566D-03 - MO Center= 5.3D-01, -1.9D+00, 5.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.758596 6 Li s 73 -10.903336 5 Li s - 131 -6.377900 7 Li s 98 -3.836486 6 Li s - 103 -3.793455 6 Li px 127 -3.651688 7 Li s - 33 3.488039 2 H s 105 -3.354820 6 Li pz - 69 -3.249400 5 Li s 53 2.976187 4 H s - - Vector 45 Occ=0.000000D+00 E= 1.118684D-02 - MO Center= -5.2D-02, 6.5D-01, 9.8D-02, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -22.109604 6 Li s 14 20.561678 1 Li s - 98 5.548260 6 Li s 103 4.073351 6 Li px - 105 4.089049 6 Li pz 17 2.680041 1 Li pz - 15 2.468070 1 Li px 33 -2.268579 2 H s - 10 -2.229842 1 Li s 53 -2.072152 4 H s - - Vector 46 Occ=0.000000D+00 E= 1.372538D-02 - MO Center= -9.9D-01, -2.5D+00, -1.0D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.823826 5 Li s 131 -6.433332 7 Li s - 33 -3.025358 2 H s 53 3.039570 4 H s - 105 2.434833 6 Li pz 103 -1.868237 6 Li px - 102 -1.708939 6 Li s 11 -1.695927 1 Li px - 13 1.473682 1 Li pz 76 1.466950 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.738371D-02 - MO Center= -3.0D-01, -1.1D+00, -3.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.116804 1 Li s 131 -9.958216 7 Li s - 53 6.384421 4 H s 33 -5.145929 2 H s - 102 -3.026145 6 Li s 69 -2.948580 5 Li s - 17 2.708200 1 Li pz 127 2.451120 7 Li s - 132 -2.299516 7 Li px 73 2.232262 5 Li s - - Vector 48 Occ=0.000000D+00 E= 1.774457D-02 - MO Center= -8.1D-01, -7.6D-01, -7.0D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.743015 1 Li s 73 -13.576622 5 Li s - 131 -10.586557 7 Li s 102 -7.339412 6 Li s - 10 -5.241776 1 Li s 15 4.003068 1 Li px - 17 3.985153 1 Li pz 16 3.911329 1 Li py - 76 -3.411794 5 Li pz 33 3.124772 2 H s - - Vector 49 Occ=0.000000D+00 E= 2.609672D-02 - MO Center= -1.8D-01, -1.7D+00, -1.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.267621 6 Li s 14 -18.617254 1 Li s - 98 -8.896379 6 Li s 10 6.308676 1 Li s - 73 -5.298039 5 Li s 131 -5.082279 7 Li s - 103 -4.307018 6 Li px 105 -4.302323 6 Li pz - 15 -3.476994 1 Li px 17 -3.427764 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.921904D-02 - MO Center= -6.8D-01, -7.4D-01, -2.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.680347 5 Li s 131 -2.647498 7 Li s - 15 -2.299059 1 Li px 17 2.291642 1 Li pz - 99 -1.976236 6 Li px 105 -1.783787 6 Li pz - 134 1.786026 7 Li pz 74 -1.751106 5 Li px - 103 1.757767 6 Li px 101 1.684446 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.103154D-02 - MO Center= -2.6D-01, -6.0D-01, -4.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.817330 1 Li s 98 4.932806 6 Li s - 73 -4.365963 5 Li s 131 -3.926332 7 Li s - 69 -2.036741 5 Li s 10 -1.939693 1 Li s - 72 -1.798332 5 Li pz 127 -1.756848 7 Li s - 100 1.678328 6 Li py 101 -1.496345 6 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.995323D-02 - MO Center= -2.8D-01, -7.9D-01, -7.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 34.440036 5 Li s 131 -30.006751 7 Li s - 15 -12.121246 1 Li px 17 11.373062 1 Li pz - 14 -6.290421 1 Li s 76 4.956858 5 Li pz - 69 -4.676932 5 Li s 74 -4.698815 5 Li px - 127 4.321328 7 Li s 53 -4.262742 4 H s - - Vector 53 Occ=0.000000D+00 E= 4.095643D-02 - MO Center= -1.1D+00, -2.4D+00, -5.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.605007 1 Li s 131 -18.323471 7 Li s - 102 -10.798564 6 Li s 73 -8.946314 5 Li s - 10 -4.674709 1 Li s 17 4.224229 1 Li pz - 134 3.503039 7 Li pz 98 -3.016035 6 Li s - 33 2.829238 2 H s 132 -2.838450 7 Li px - - Vector 54 Occ=0.000000D+00 E= 4.615132D-02 - MO Center= -1.1D+00, -9.3D-01, -1.1D+00, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.208575 1 Li s 131 -9.794998 7 Li s - 73 -9.425117 5 Li s 102 8.386948 6 Li s - 10 -7.200769 1 Li s 98 -3.676672 6 Li s - 127 3.483809 7 Li s 69 3.443353 5 Li s - 16 2.945779 1 Li py 12 -2.899379 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.513487D-02 - MO Center= 1.7D-01, -7.8D-01, -1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.903891 5 Li s 131 -6.458788 7 Li s - 53 5.126821 4 H s 33 -4.774849 2 H s - 69 -4.422741 5 Li s 127 3.601541 7 Li s - 76 2.017648 5 Li pz 72 -1.789179 5 Li pz - 15 -1.743623 1 Li px 132 -1.718262 7 Li px - - Vector 56 Occ=0.000000D+00 E= 5.669216D-02 - MO Center= 1.1D-01, -1.6D+00, 2.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.141908 2 H s 53 8.216122 4 H s - 14 -7.325533 1 Li s 98 -6.706557 6 Li s - 10 5.189633 1 Li s 73 4.812486 5 Li s - 131 4.739864 7 Li s 127 -4.198990 7 Li s - 69 -4.085754 5 Li s 102 -2.214360 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.307611D-02 - MO Center= -9.0D-01, -1.3D+00, -8.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.723574 7 Li s 73 7.392416 5 Li s - 127 5.638953 7 Li s 69 -5.162915 5 Li s - 11 4.248622 1 Li px 13 -3.985564 1 Li pz - 17 3.840905 1 Li pz 15 -3.749666 1 Li px - 130 -2.074242 7 Li pz 70 1.984392 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.668995D-02 - MO Center= -7.3D-01, -1.4D+00, -7.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.183830 6 Li s 53 7.448502 4 H s - 33 7.362396 2 H s 10 -6.667506 1 Li s - 14 -3.257872 1 Li s 13 -2.926133 1 Li pz - 69 -2.615952 5 Li s 131 -2.537498 7 Li s - 11 -2.500119 1 Li px 127 -1.808887 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.101893D-02 - MO Center= 5.1D-01, 2.8D+00, 5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.197416 6 Li s 73 -5.999091 5 Li s - 131 -5.459099 7 Li s 150 -4.379590 8 H s - 43 4.006502 3 H s 149 2.461936 8 H s - 103 -2.377822 6 Li px 105 -2.387447 6 Li pz - 42 -2.352404 3 H s 14 -2.122885 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.375902D-02 - MO Center= 1.6D-01, -1.8D-02, 1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.595288 1 Li s 102 -5.886203 6 Li s - 98 -5.534823 6 Li s 10 3.535348 1 Li s - 43 -2.398793 3 H s 150 2.325803 8 H s - 99 2.013094 6 Li px 101 1.917688 6 Li pz - 32 -1.762270 2 H s 73 -1.750370 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.049287D-01 - MO Center= -5.0D-01, -8.8D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.968466 7 Li s 53 -1.894355 4 H s - 33 1.795833 2 H s 73 1.718021 5 Li s - 13 -0.999718 1 Li pz 32 -0.966584 2 H s - 52 0.966621 4 H s 11 0.897709 1 Li px - 17 0.732177 1 Li pz 15 -0.699608 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.200449D-01 - MO Center= -2.0D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.905298 2 H s 14 3.247834 1 Li s - 53 3.064420 4 H s 10 -1.676107 1 Li s - 102 -1.550063 6 Li s 94 -1.163184 6 Li s - 127 -0.943713 7 Li s 69 -0.898631 5 Li s - 43 -0.883085 3 H s 95 0.817834 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.303490D-01 - MO Center= -4.9D-01, -9.9D-01, -3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.245666 4 H s 33 -2.349897 2 H s - 11 -1.879595 1 Li px 13 1.759280 1 Li pz - 73 -1.670837 5 Li s 131 1.639110 7 Li s - 127 -1.240059 7 Li s 15 1.184105 1 Li px - 17 -1.120619 1 Li pz 69 0.900289 5 Li s - - Vector 64 Occ=0.000000D+00 E= 1.343816D-01 - MO Center= -5.6D-01, -1.2D+00, -1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.904698 4 H s 33 -5.295836 2 H s - 73 4.210765 5 Li s 131 -4.015538 7 Li s - 69 -2.274034 5 Li s 127 1.849816 7 Li s - 17 1.756577 1 Li pz 15 -1.616737 1 Li px - 65 -1.114098 5 Li s 68 -1.069776 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.397471D-01 - MO Center= -2.5D-01, -1.1D+00, -7.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.800502 2 H s 98 -2.118990 6 Li s - 10 1.750517 1 Li s 102 -1.368114 6 Li s - 127 -1.302654 7 Li s 14 1.167287 1 Li s - 6 -0.932919 1 Li s 99 0.923859 6 Li px - 53 0.857692 4 H s 69 -0.846996 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.596491D-01 - MO Center= -5.5D-01, -9.0D-01, -5.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.241674 1 Li s 98 -3.238079 6 Li s - 53 2.716303 4 H s 33 2.452674 2 H s - 69 -1.214941 5 Li s 127 -1.109777 7 Li s - 84 1.081359 5 Li dxy 145 1.066572 7 Li dyz - 12 0.939542 1 Li py 94 -0.793890 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.785814D-01 - MO Center= -2.6D-02, -1.0D+00, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.128780 2 H s 53 -1.112448 4 H s - 142 1.023606 7 Li dxy 113 0.925531 6 Li dxy - 87 -0.876490 5 Li dyz 116 -0.871729 6 Li dyz - 52 -0.697477 4 H s 32 0.677281 2 H s - 84 -0.642413 5 Li dxy 145 0.604174 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.853351D-01 - MO Center= -3.0D-01, -8.2D-01, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.336412 6 Li s 14 -4.669169 1 Li s - 10 2.376316 1 Li s 98 -1.740472 6 Li s - 33 1.048573 2 H s 105 -0.949584 6 Li pz - 6 -0.923118 1 Li s 103 -0.927538 6 Li px - 87 -0.899800 5 Li dyz 15 -0.884638 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.087227D-01 - MO Center= 7.4D-02, -1.3D+00, 3.8D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.657368 2 H s 69 -3.349410 5 Li s - 53 3.301974 4 H s 127 -3.252874 7 Li s - 14 2.614630 1 Li s 10 2.595034 1 Li s - 73 -1.718874 5 Li s 94 -1.604576 6 Li s - 131 -1.390942 7 Li s 72 -1.255868 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.222557D-01 - MO Center= 3.3D-01, -1.2D+00, 4.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.596931 1 Li s 98 -5.307804 6 Li s - 131 -3.363463 7 Li s 73 -2.804608 5 Li s - 53 2.661490 4 H s 33 1.571945 2 H s - 101 1.268604 6 Li pz 99 1.239138 6 Li px - 115 1.116680 6 Li dyy 114 1.008588 6 Li dxz - - Vector 71 Occ=0.000000D+00 E= 2.234683D-01 - MO Center= -4.0D-01, -1.3D+00, -4.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.472972 4 H s 131 -2.965304 7 Li s - 73 2.872990 5 Li s 33 -2.587251 2 H s - 15 -1.730110 1 Li px 17 1.716085 1 Li pz - 7 -1.291075 1 Li px 52 1.090537 4 H s - 84 1.040491 5 Li dxy 145 -1.033109 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.320264D-01 - MO Center= -3.8D-01, -1.3D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.191641 2 H s 53 7.617206 4 H s - 98 -7.195665 6 Li s 14 3.574174 1 Li s - 6 -2.415927 1 Li s 73 -2.054689 5 Li s - 99 1.689439 6 Li px 94 -1.634539 6 Li s - 131 -1.548692 7 Li s 101 1.429839 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.445098D-01 - MO Center= -2.8D-01, -1.4D+00, -2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.597227 2 H s 32 2.554457 2 H s - 53 -2.456492 4 H s 127 -2.101973 7 Li s - 52 -2.086747 4 H s 69 2.022019 5 Li s - 73 -1.971282 5 Li s 95 1.248577 6 Li px - 124 -1.230935 7 Li px 24 1.153163 1 Li dxx - - Vector 74 Occ=0.000000D+00 E= 2.487853D-01 - MO Center= -6.1D-01, -1.1D+00, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.477110 7 Li s 69 1.444526 5 Li s - 33 1.414466 2 H s 53 -1.093832 4 H s - 128 -0.898343 7 Li px 29 0.881627 1 Li dzz - 72 0.883909 5 Li pz 24 -0.869613 1 Li dxx - 146 0.735345 7 Li dzz 83 -0.707179 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.637191D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.303748 1 Li s 102 -5.011687 6 Li s - 113 1.333704 6 Li dxy 116 1.336997 6 Li dyz - 25 1.256464 1 Li dxy 28 1.252913 1 Li dyz - 131 -1.154385 7 Li s 73 -1.128321 5 Li s - 52 1.046809 4 H s 32 0.942314 2 H s - - Vector 76 Occ=0.000000D+00 E= 2.856737D-01 - MO Center= 5.1D-01, -9.9D-01, 3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.916446 6 Li s 94 -5.604123 6 Li s - 95 3.983141 6 Li px 52 3.919182 4 H s - 97 3.876717 6 Li pz 53 3.745918 4 H s - 32 3.568905 2 H s 33 3.512972 2 H s - 131 -2.864539 7 Li s 65 -2.630613 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.947622D-01 - MO Center= -2.7D-01, -1.2D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.228576 1 Li s 102 -9.899614 6 Li s - 10 -6.445975 1 Li s 6 -4.141399 1 Li s - 131 -3.933692 7 Li s 7 -3.724853 1 Li px - 9 -3.653621 1 Li pz 95 -3.002539 6 Li px - 73 -2.895693 5 Li s 98 2.866921 6 Li s - - Vector 78 Occ=0.000000D+00 E= 3.085366D-01 - MO Center= -1.6D-01, -1.2D+00, -2.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.021745 5 Li s 33 6.690644 2 H s - 53 -5.826066 4 H s 32 5.776647 2 H s - 131 5.556406 7 Li s 52 -5.358631 4 H s - 97 -3.316109 6 Li pz 124 -3.112761 7 Li px - 68 3.080789 5 Li pz 95 3.082126 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.286633D-01 - MO Center= -7.9D-01, -1.2D+00, -7.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.765951 5 Li s 131 -2.763130 7 Li s - 32 1.651638 2 H s 28 -1.630315 1 Li dyz - 9 -1.606955 1 Li pz 25 1.610687 1 Li dxy - 52 -1.529046 4 H s 69 -1.469215 5 Li s - 7 1.452952 1 Li px 17 1.407515 1 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.400942D-01 - MO Center= -5.8D-01, -1.1D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.308994 6 Li s 131 -4.619564 7 Li s - 73 -4.477876 5 Li s 10 -4.247667 1 Li s - 14 3.795087 1 Li s 123 3.043022 7 Li s - 65 2.959543 5 Li s 26 2.739817 1 Li dxz - 127 2.569509 7 Li s 69 2.405161 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.496505D-01 - MO Center= 1.6D-01, 2.2D+00, 1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.298783 1 Li s 102 -7.697759 6 Li s - 98 2.761091 6 Li s 33 -2.561659 2 H s - 6 -2.442689 1 Li s 53 -2.446985 4 H s - 95 -1.653342 6 Li px 73 -1.617302 5 Li s - 97 -1.574133 6 Li pz 94 1.534577 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.633382D-01 - MO Center= -4.9D-01, -2.1D-01, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.924047 5 Li s 123 1.808381 7 Li s - 53 1.633961 4 H s 33 1.245478 2 H s - 6 1.175125 1 Li s 32 -1.001803 2 H s - 86 -0.943167 5 Li dyy 88 -0.879373 5 Li dzz - 144 -0.833040 7 Li dyy 98 -0.791540 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.796881D-01 - MO Center= -2.3D-01, -5.2D-01, -4.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.110406 5 Li s 131 -10.198615 7 Li s - 15 -3.674194 1 Li px 17 3.480392 1 Li pz - 123 3.027061 7 Li s 65 -2.907910 5 Li s - 33 2.792390 2 H s 53 -2.595065 4 H s - 76 1.772267 5 Li pz 144 -1.714013 7 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.846636D-01 - MO Center= -3.2D-01, -1.2D+00, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.541390 1 Li s 131 -5.316245 7 Li s - 73 -3.632172 5 Li s 94 -2.640334 6 Li s - 98 -1.976458 6 Li s 117 1.510129 6 Li dzz - 112 1.477782 6 Li dxx 102 -1.463429 6 Li s - 115 1.425556 6 Li dyy 123 1.430223 7 Li s - - Vector 85 Occ=0.000000D+00 E= 3.876237D-01 - MO Center= -1.6D-01, -9.7D-01, -6.8D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.261070 7 Li s 53 2.218742 4 H s - 33 -1.396557 2 H s 14 -1.083146 1 Li s - 73 -0.964853 5 Li s 117 -0.831079 6 Li dzz - 88 -0.700202 5 Li dzz 66 0.672608 5 Li px - 141 0.648024 7 Li dxx 17 -0.608974 1 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.924858D-01 - MO Center= -6.0D-02, -8.7D-01, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.827463 6 Li s 33 -2.591928 2 H s - 14 -2.156635 1 Li s 53 -2.054711 4 H s - 94 -1.841596 6 Li s 112 1.652680 6 Li dxx - 115 1.606123 6 Li dyy 73 -1.583910 5 Li s - 117 1.480858 6 Li dzz 9 -1.092156 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.963408D-01 - MO Center= 4.8D-01, -1.3D-01, -9.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.609455 1 Li s 131 -1.640865 7 Li s - 53 1.480714 4 H s 98 -1.396681 6 Li s - 94 -1.365831 6 Li s 33 1.260390 2 H s - 73 -1.241816 5 Li s 96 1.024884 6 Li py - 92 -0.776285 6 Li py 66 -0.679668 5 Li px - - Vector 88 Occ=0.000000D+00 E= 3.979024D-01 - MO Center= -6.5D-01, -6.2D-01, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.405909 1 Li s 126 -1.115184 7 Li pz - 33 0.939754 2 H s 102 -0.850515 6 Li s - 95 -0.711826 6 Li px 97 0.714223 6 Li pz - 66 0.635822 5 Li px 125 0.629606 7 Li py - 121 -0.605583 7 Li py 28 -0.599373 1 Li dyz - - Vector 89 Occ=0.000000D+00 E= 4.042530D-01 - MO Center= 4.3D-02, -1.2D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.980919 1 Li s 102 -2.917744 6 Li s - 6 -2.226845 1 Li s 33 -1.964835 2 H s - 53 -1.909869 4 H s 98 1.680920 6 Li s - 26 -1.652576 1 Li dxz 10 -1.619101 1 Li s - 97 -1.593963 6 Li pz 95 -1.523735 6 Li px - - Vector 90 Occ=0.000000D+00 E= 4.198638D-01 - MO Center= -9.4D-01, -1.0D+00, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.190018 4 H s 33 2.118495 2 H s - 52 -1.966854 4 H s 97 -1.885094 6 Li pz - 32 1.682303 2 H s 7 -1.481390 1 Li px - 95 1.461880 6 Li px 126 1.461388 7 Li pz - 66 -1.407018 5 Li px 146 -1.345405 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.260395D-01 - MO Center= 2.6D-01, -1.3D+00, -5.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.337008 1 Li dxz 95 2.637348 6 Li px - 9 2.345816 1 Li pz 6 2.307345 1 Li s - 114 -2.167181 6 Li dxz 97 2.074536 6 Li pz - 102 -2.079945 6 Li s 112 -1.967679 6 Li dxx - 7 1.944526 1 Li px 117 -1.669026 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.425127D-01 - MO Center= -9.0D-01, -1.8D+00, -8.9D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.640920 1 Li s 131 -1.861297 7 Li s - 8 -1.798494 1 Li py 73 -1.738592 5 Li s - 26 1.303518 1 Li dxz 4 1.214779 1 Li py - 12 1.168260 1 Li py 9 0.995186 1 Li pz - 32 -0.973478 2 H s 102 -0.949609 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.631438D-01 - MO Center= 5.6D-01, 3.6D+00, 5.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.883957 5 Li s 127 -0.786035 7 Li s - 52 -0.509106 4 H s 67 -0.500211 5 Li py - 53 -0.433429 4 H s 154 -0.403021 8 H px - 156 0.401195 8 H pz 47 -0.393360 3 H px - 49 0.390299 3 H pz 128 -0.376454 7 Li px - - Vector 94 Occ=0.000000D+00 E= 4.642241D-01 - MO Center= -3.4D-01, -1.4D+00, -5.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.611386 2 H s 52 4.915776 4 H s - 33 4.516467 2 H s 53 3.991398 4 H s - 98 -3.393242 6 Li s 68 -2.866831 5 Li pz - 124 -2.556553 7 Li px 88 -2.492270 5 Li dzz - 26 -2.350208 1 Li dxz 102 2.306520 6 Li s - - Vector 95 Occ=0.000000D+00 E= 4.732266D-01 - MO Center= -2.6D-01, -1.5D+00, -7.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.310451 4 H s 7 -5.112182 1 Li px - 32 -4.822607 2 H s 9 3.965738 1 Li pz - 11 2.290381 1 Li px 95 -2.236119 6 Li px - 13 -1.976536 1 Li pz 24 -1.919955 1 Li dxx - 127 1.833859 7 Li s 73 1.751543 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.755620D-01 - MO Center= -6.9D-01, -8.3D-01, -2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.177580 1 Li dzz 24 3.809627 1 Li dxx - 9 3.138170 1 Li pz 6 -2.599239 1 Li s - 10 -2.453295 1 Li s 32 -2.429208 2 H s - 97 2.405922 6 Li pz 27 2.199048 1 Li dyy - 98 2.068480 6 Li s 114 -1.922468 6 Li dxz - - Vector 97 Occ=0.000000D+00 E= 5.013587D-01 - MO Center= -1.4D-01, -1.1D+00, 5.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 2.348234 7 Li dxx 124 2.323376 7 Li px - 123 -2.285004 7 Li s 65 2.215807 5 Li s - 88 -2.093025 5 Li dzz 68 -2.000197 5 Li pz - 73 1.830892 5 Li s 32 -1.819778 2 H s - 131 -1.734881 7 Li s 146 1.550721 7 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782329D+00 - MO Center= -3.0D+00, -7.0D-01, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586871 7 Li s 119 0.437564 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781838D+00 - MO Center= 1.5D+00, -6.9D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586847 5 Li s 61 0.437598 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771629D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587229 6 Li s 90 0.435250 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751103D+00 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587340 1 Li s 2 0.433508 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.482505D-01 - MO Center= 6.5D-01, 4.0D+00, 6.7D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246857 3 H s 148 0.246663 8 H s - 42 0.190099 3 H s 149 0.186932 8 H s - 40 0.182274 3 H s 147 0.182115 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.901152D-01 - MO Center= 1.1D-01, -1.4D+00, -6.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.313329 4 H s 32 0.291042 2 H s - 94 0.182272 6 Li s 6 0.176482 1 Li s - 51 0.175812 4 H s 31 0.161986 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.625728D-01 - MO Center= -3.8D-02, -1.3D+00, 8.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350532 2 H s 52 -0.327101 4 H s - 31 0.193774 2 H s 51 -0.182870 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.587029D-01 - MO Center= -2.4D-01, -3.9D-01, -1.7D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.513631 5 Li s 65 0.469939 5 Li s - 127 0.382991 7 Li s 123 0.355670 7 Li s - 102 -0.226947 6 Li s 53 -0.217996 4 H s - 68 -0.205390 5 Li pz 98 -0.168914 6 Li s - 73 0.164047 5 Li s 124 -0.150886 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.553287D-01 - MO Center= -1.7D+00, -3.6D-01, -1.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.581817 7 Li s 73 0.559518 5 Li s - 127 -0.482388 7 Li s 123 -0.469655 7 Li s - 69 0.372731 5 Li s 65 0.355562 5 Li s - 33 0.255878 2 H s 124 0.226286 7 Li px - 53 -0.211520 4 H s 15 -0.207332 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.458652D-01 - MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.677331 6 Li s 102 0.416925 6 Li s - 94 0.318148 6 Li s 14 -0.230812 1 Li s - 6 -0.191331 1 Li s 10 -0.182120 1 Li s - 99 0.161089 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.284860D-01 - MO Center= -6.1D-01, -2.5D+00, -6.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.964786 1 Li s 10 0.684679 1 Li s - 102 -0.324708 6 Li s 33 -0.284174 2 H s - 53 -0.281981 4 H s 73 -0.274408 5 Li s - 131 -0.274085 7 Li s 98 0.230486 6 Li s - 6 0.182606 1 Li s 100 -0.163046 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.184120D-01 - MO Center= -5.3D-01, -7.2D-01, -7.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.450062 1 Li s 14 0.301788 1 Li s - 100 0.228970 6 Li py 70 -0.215018 5 Li px - 130 -0.195789 7 Li pz 99 0.162757 6 Li px - 101 0.161929 6 Li pz 71 0.157625 5 Li py - 131 -0.156342 7 Li s 73 -0.152516 5 Li s - - Vector 13 Occ=0.000000D+00 E=-1.085576D-01 - MO Center= -5.9D-02, -7.0D-01, -7.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.111938 7 Li s 73 1.099692 5 Li s - 53 -0.657994 4 H s 33 0.628854 2 H s - 17 0.473171 1 Li pz 15 -0.454663 1 Li px - 101 -0.386172 6 Li pz 99 0.371137 6 Li px - 72 0.253378 5 Li pz 128 -0.233705 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.019870D-01 - MO Center= -3.8D-01, -1.3D+00, -3.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.432921 5 Li py 129 -0.423326 7 Li py - 99 -0.258274 6 Li px 101 0.244348 6 Li pz - 70 -0.211609 5 Li px 130 0.211004 7 Li pz - 33 -0.162744 2 H s - - Vector 15 Occ=0.000000D+00 E=-9.404702D-02 - MO Center= 5.6D-01, -6.0D-01, 6.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.215555 6 Li s 14 -1.746389 1 Li s - 43 -0.852327 3 H s 100 0.821102 6 Li py - 150 0.734748 8 H s 98 -0.447406 6 Li s - 103 -0.355072 6 Li px 105 -0.337427 6 Li pz - 12 -0.322254 1 Li py 17 -0.308653 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.864463D-02 - MO Center= -1.9D-01, -6.0D-01, -9.0D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.791100 6 Li s 14 -1.310363 1 Li s - 33 -0.852755 2 H s 53 -0.803530 4 H s - 72 0.499857 5 Li pz 128 0.493170 7 Li px - 127 0.471077 7 Li s 69 0.468491 5 Li s - 12 -0.429726 1 Li py 103 -0.420994 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.553366D-02 - MO Center= 4.1D-01, -1.1D+00, 3.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.259278 5 Li s 53 -1.239337 4 H s - 33 1.220787 2 H s 131 -0.989129 7 Li s - 101 -0.845679 6 Li pz 99 0.828568 6 Li px - 70 -0.450363 5 Li px 130 0.436414 7 Li pz - 76 0.372726 5 Li pz 74 -0.357860 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.453251D-02 - MO Center= 2.2D-01, -6.5D-01, 2.8D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.807931 6 Li s 73 -2.324440 5 Li s - 131 -2.244742 7 Li s 150 1.055271 8 H s - 43 -0.970931 3 H s 69 -0.797001 5 Li s - 127 -0.729360 7 Li s 14 0.699575 1 Li s - 104 0.651481 6 Li py 76 -0.626336 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.957198D-02 - MO Center= 1.6D+00, 7.2D-01, 1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.160244 1 Li s 102 -6.860888 6 Li s - 103 0.950168 6 Li px 150 -0.941038 8 H s - 105 0.928618 6 Li pz 73 -0.837180 5 Li s - 98 0.810710 6 Li s 10 0.763851 1 Li s - 15 0.731649 1 Li px 43 0.693745 3 H s - - Vector 20 Occ=0.000000D+00 E=-6.597749D-02 - MO Center= -7.6D-01, -1.2D+00, -8.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.340710 6 Li s 14 -4.029644 1 Li s - 15 -1.309037 1 Li px 17 -1.275018 1 Li pz - 73 -1.229467 5 Li s 131 -0.999553 7 Li s - 43 -0.868856 3 H s 13 -0.691208 1 Li pz - 11 -0.669584 1 Li px 150 0.661590 8 H s - - Vector 21 Occ=0.000000D+00 E=-6.373626D-02 - MO Center= 1.1D-01, -4.6D-01, -3.0D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.595245 6 Li s 73 -4.530726 5 Li s - 14 4.427757 1 Li s 131 -4.278391 7 Li s - 98 1.996188 6 Li s 33 -1.509921 2 H s - 53 -1.487914 4 H s 43 -1.369375 3 H s - 76 -1.016922 5 Li pz 150 0.964363 8 H s - - Vector 22 Occ=0.000000D+00 E=-5.868213D-02 - MO Center= 5.0D-01, 7.8D-02, 4.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.114899 7 Li s 73 2.981358 5 Li s - 105 1.623880 6 Li pz 103 -1.486851 6 Li px - 132 -1.258918 7 Li px 76 1.229257 5 Li pz - 101 1.184219 6 Li pz 99 -1.131370 6 Li px - 15 0.852580 1 Li px 17 -0.856434 1 Li pz - - Vector 23 Occ=0.000000D+00 E=-5.360189D-02 - MO Center= -9.7D-01, -9.4D-01, -9.9D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.651841 1 Li s 102 -1.865636 6 Li s - 10 0.993576 1 Li s 98 0.738999 6 Li s - 103 0.645554 6 Li px 74 0.626087 5 Li px - 134 0.626410 7 Li pz 69 -0.508928 5 Li s - 105 0.509956 6 Li pz 15 -0.461692 1 Li px - - Vector 24 Occ=0.000000D+00 E=-5.123029D-02 - MO Center= 2.3D+00, -5.0D-01, 2.1D+00, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.127494 6 Li s 14 -14.788846 1 Li s - 103 -3.546389 6 Li px 105 -3.372582 6 Li pz - 10 -3.341494 1 Li s 98 3.285478 6 Li s - 17 -2.315173 1 Li pz 15 -2.247782 1 Li px - 43 -1.795010 3 H s 150 1.776337 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.961675D-02 - MO Center= -1.5D+00, 1.4D-01, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.010001 5 Li s 131 -1.515427 7 Li s - 76 1.326597 5 Li pz 132 -1.192776 7 Li px - 103 -0.974373 6 Li px 105 0.866128 6 Li pz - 69 0.823890 5 Li s 72 0.826211 5 Li pz - 128 -0.791646 7 Li px 14 -0.768476 1 Li s - - Vector 26 Occ=0.000000D+00 E=-4.739884D-02 - MO Center= -1.7D+00, -2.2D+00, -2.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.475030 1 Li s 102 -4.354402 6 Li s - 131 -3.354165 7 Li s 73 -2.949797 5 Li s - 10 2.714989 1 Li s 16 1.710606 1 Li py - 17 1.453427 1 Li pz 134 1.188204 7 Li pz - 74 1.167339 5 Li px 15 1.069492 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.562089D-02 - MO Center= -1.1D+00, -2.4D+00, -8.8D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.510300 1 Li px 105 1.323344 6 Li pz - 17 -1.217817 1 Li pz 102 -0.978549 6 Li s - 103 -0.977997 6 Li px 14 0.916208 1 Li s - 75 -0.636828 5 Li py 133 0.560488 7 Li py - 127 -0.392167 7 Li s 69 0.371120 5 Li s - - Vector 28 Occ=0.000000D+00 E=-4.280698D-02 - MO Center= 4.9D-01, -1.4D+00, 7.3D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.058536 1 Li px 17 -1.966563 1 Li pz - 105 1.832098 6 Li pz 103 -1.784801 6 Li px - 131 -1.140434 7 Li s 132 -1.060261 7 Li px - 133 -0.997017 7 Li py 75 0.988680 5 Li py - 76 0.938893 5 Li pz 14 0.689062 1 Li s - - Vector 29 Occ=0.000000D+00 E=-3.813205D-02 - MO Center= -6.8D-02, -9.0D-01, -4.5D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.102478 1 Li s 131 -8.543871 7 Li s - 102 -8.223714 6 Li s 73 -8.030391 5 Li s - 16 4.540432 1 Li py 17 2.149851 1 Li pz - 15 1.824298 1 Li px 104 1.784888 6 Li py - 103 1.609879 6 Li px 105 1.525780 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.757589D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.972635 6 Li s 131 -8.238816 7 Li s - 73 -7.661099 5 Li s 14 6.270183 1 Li s - 16 2.984873 1 Li py 132 -2.192386 7 Li px - 76 -2.172641 5 Li pz 105 -1.499625 6 Li pz - 103 -1.409846 6 Li px 104 -1.357878 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.205467D-02 - MO Center= -8.4D-02, -1.3D+00, 1.5D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.299333 1 Li s 73 -16.293120 5 Li s - 131 -15.824849 7 Li s 102 -10.682374 6 Li s - 15 5.403903 1 Li px 17 5.100471 1 Li pz - 76 -4.460926 5 Li pz 132 -4.462898 7 Li px - 10 3.516722 1 Li s 104 2.807379 6 Li py - - Vector 32 Occ=0.000000D+00 E=-2.910554D-02 - MO Center= -3.7D-01, -2.7D+00, -6.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 47.850298 5 Li s 131 -45.519332 7 Li s - 15 -19.537175 1 Li px 17 19.264625 1 Li pz - 74 -6.796833 5 Li px 134 6.306669 7 Li pz - 76 5.847024 5 Li pz 132 -5.601618 7 Li px - 75 -5.306465 5 Li py 133 5.076748 7 Li py - - Vector 33 Occ=0.000000D+00 E=-2.854980D-02 - MO Center= -1.4D+00, -1.4D+00, -1.2D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.853614 1 Li s 102 -23.401569 6 Li s - 131 -10.896473 7 Li s 73 -9.203034 5 Li s - 105 4.071470 6 Li pz 103 3.813967 6 Li px - 17 3.687032 1 Li pz 10 3.648183 1 Li s - 16 3.001925 1 Li py 15 2.954734 1 Li px - - Vector 34 Occ=0.000000D+00 E=-2.668016D-02 - MO Center= 5.7D-01, -4.5D-01, -4.0D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.867398 5 Li s 131 -6.523312 7 Li s - 17 6.216209 1 Li pz 15 -6.170651 1 Li px - 74 -4.651675 5 Li px 105 -4.272944 6 Li pz - 103 4.014834 6 Li px 14 -3.935088 1 Li s - 134 3.559219 7 Li pz 127 -1.556984 7 Li s - - Vector 35 Occ=0.000000D+00 E=-2.656635D-02 - MO Center= -8.9D-01, 1.8D-01, 7.2D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.842573 1 Li s 131 -15.180356 7 Li s - 102 -10.297292 6 Li s 73 -6.801554 5 Li s - 134 4.582580 7 Li pz 10 -4.068021 1 Li s - 17 3.285341 1 Li pz 16 2.905126 1 Li py - 69 2.392954 5 Li s 74 2.402320 5 Li px - - Vector 36 Occ=0.000000D+00 E=-2.496163D-02 - MO Center= -1.2D+00, -1.1D+00, -1.4D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 46.825525 6 Li s 14 -18.529086 1 Li s - 73 -15.377217 5 Li s 131 -13.110576 7 Li s - 105 -7.669428 6 Li pz 103 -7.317756 6 Li px - 17 -6.477460 1 Li pz 15 -6.248024 1 Li px - 76 -3.513343 5 Li pz 132 -2.892429 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.382430D-02 - MO Center= -1.4D+00, -3.5D-01, -1.8D+00, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.184555 7 Li s 73 15.720310 5 Li s - 76 5.060698 5 Li pz 132 -4.988989 7 Li px - 103 -3.557589 6 Li px 105 2.931661 6 Li pz - 53 2.911312 4 H s 33 -2.774184 2 H s - 15 -2.339016 1 Li px 134 1.720799 7 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.252767D-02 - MO Center= 2.0D+00, -7.8D-01, 1.9D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.869122 1 Li s 73 -9.164144 5 Li s - 131 -8.388462 7 Li s 98 -8.211045 6 Li s - 102 6.494663 6 Li s 10 6.021027 1 Li s - 99 3.007072 6 Li px 101 2.791187 6 Li pz - 16 2.593862 1 Li py 105 -2.565937 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.560016D-02 - MO Center= -1.8D+00, -6.9D-01, -2.0D+00, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.034603 1 Li s 73 -21.527992 5 Li s - 131 -20.751144 7 Li s 102 7.091296 6 Li s - 16 5.728022 1 Li py 10 -4.731568 1 Li s - 76 -4.221935 5 Li pz 132 -4.135701 7 Li px - 74 4.074395 5 Li px 134 3.901901 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.509702D-02 - MO Center= -3.0D-01, 4.6D-01, -3.3D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.815090 7 Li s 73 20.525103 5 Li s - 17 9.892350 1 Li pz 15 -9.665751 1 Li px - 69 -5.645309 5 Li s 127 5.547712 7 Li s - 13 -4.197497 1 Li pz 134 4.127477 7 Li pz - 74 -4.045114 5 Li px 11 4.001979 1 Li px - - Vector 41 Occ=0.000000D+00 E=-1.135540D-02 - MO Center= 1.4D-01, 6.2D-01, 1.8D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.843863 1 Li s 98 -6.328028 6 Li s - 10 6.095237 1 Li s 102 -5.648258 6 Li s - 131 -3.888547 7 Li s 73 -3.249709 5 Li s - 16 2.664222 1 Li py 11 2.075392 1 Li px - 13 1.969531 1 Li pz 99 1.935151 6 Li px - - Vector 42 Occ=0.000000D+00 E=-1.457068D-03 - MO Center= -4.0D-02, -1.8D+00, -3.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.284400 1 Li s 131 -5.244568 7 Li s - 73 -4.201264 5 Li s 102 3.756635 6 Li s - 53 1.547906 4 H s 132 -1.262671 7 Li px - 76 -1.233059 5 Li pz 33 0.919806 2 H s - 12 0.837635 1 Li py 10 -0.800434 1 Li s - - Vector 43 Occ=0.000000D+00 E= 3.290230D-03 - MO Center= 1.2D+00, 1.6D-01, 5.8D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.124659 6 Li s 14 -23.089968 1 Li s - 103 -4.877695 6 Li px 105 -4.602986 6 Li pz - 69 -4.398742 5 Li s 15 -4.001465 1 Li px - 127 -3.588625 7 Li s 131 -3.577095 7 Li s - 53 3.539520 4 H s 73 3.544669 5 Li s - - Vector 44 Occ=0.000000D+00 E= 4.945667D-03 - MO Center= -2.6D-01, -2.5D+00, -6.1D-02, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.506277 5 Li s 131 -24.983951 7 Li s - 17 12.606459 1 Li pz 15 -11.701091 1 Li px - 33 -5.414805 2 H s 53 4.959817 4 H s - 102 -4.120916 6 Li s 74 -3.571850 5 Li px - 134 3.569883 7 Li pz 133 3.123090 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.414971D-03 - MO Center= -1.4D+00, -4.3D-01, -3.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.979507 1 Li s 102 -10.216000 6 Li s - 73 -4.178986 5 Li s 15 3.224465 1 Li px - 10 -2.488027 1 Li s 103 2.073302 6 Li px - 69 1.957403 5 Li s 128 1.894641 7 Li px - 131 1.655575 7 Li s 17 1.558703 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 7.684428D-03 - MO Center= -9.0D-01, -2.3D+00, -1.2D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -6.147904 6 Li s 14 6.032596 1 Li s - 73 4.665655 5 Li s 131 -4.668629 7 Li s - 105 2.815639 6 Li pz 33 -2.666505 2 H s - 53 2.476619 4 H s 127 1.898981 7 Li s - 11 -1.340287 1 Li px 15 1.235891 1 Li px - - Vector 47 Occ=0.000000D+00 E= 1.559364D-02 - MO Center= -7.7D-01, -3.1D-01, -6.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.957944 7 Li s 73 11.885856 5 Li s - 17 3.548552 1 Li pz 53 3.461007 4 H s - 15 -3.212798 1 Li px 33 -3.099353 2 H s - 132 -2.290622 7 Li px 134 2.145721 7 Li pz - 76 2.102247 5 Li pz 74 -1.946535 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.756410D-02 - MO Center= 6.0D-01, -1.5D+00, 6.5D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.036953 6 Li s 73 -17.977590 5 Li s - 131 -17.933783 7 Li s 14 13.610929 1 Li s - 98 -7.665577 6 Li s 76 -4.441531 5 Li pz - 132 -4.360699 7 Li px 105 -3.318805 6 Li pz - 103 -3.248481 6 Li px 16 3.059113 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.370920D-02 - MO Center= -9.9D-01, -1.3D+00, -8.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.705570 1 Li s 102 -30.042563 6 Li s - 17 5.670526 1 Li pz 15 5.245599 1 Li px - 103 5.071834 6 Li px 10 -4.911133 1 Li s - 98 4.899114 6 Li s 105 4.907925 6 Li pz - 16 3.115658 1 Li py 131 -1.817162 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.900091D-02 - MO Center= -1.1D+00, -8.9D-01, -6.6D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.262684 7 Li s 73 22.425931 5 Li s - 17 10.376592 1 Li pz 15 -10.078728 1 Li px - 53 -4.704644 4 H s 134 4.391643 7 Li pz - 33 4.208206 2 H s 74 -3.991828 5 Li px - 133 2.555869 7 Li py 132 -2.356211 7 Li px - - Vector 51 Occ=0.000000D+00 E= 2.988878D-02 - MO Center= -1.6D-01, -8.5D-01, -6.1D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.542694 5 Li s 14 -24.352820 1 Li s - 131 -12.279657 7 Li s 15 -8.467980 1 Li px - 102 7.489526 6 Li s 17 5.084047 1 Li pz - 127 4.766981 7 Li s 76 4.376437 5 Li pz - 74 -3.851198 5 Li px 98 -3.620047 6 Li s - - Vector 52 Occ=0.000000D+00 E= 3.018818D-02 - MO Center= -2.3D-01, -8.7D-01, -1.5D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 23.974734 7 Li s 14 -18.325287 1 Li s - 73 -11.778313 5 Li s 17 -6.593414 1 Li pz - 102 5.659751 6 Li s 69 4.654413 5 Li s - 15 4.052353 1 Li px 132 4.071859 7 Li px - 105 -3.701001 6 Li pz 98 -3.062885 6 Li s - - Vector 53 Occ=0.000000D+00 E= 3.386189D-02 - MO Center= -2.3D-01, -2.2D+00, 4.1D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.161368 1 Li s 102 -15.258794 6 Li s - 131 -12.230203 7 Li s 73 -8.360646 5 Li s - 33 4.499353 2 H s 98 -3.988645 6 Li s - 17 3.699505 1 Li pz 53 3.643166 4 H s - 134 2.506802 7 Li pz 105 2.477533 6 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.905631D-02 - MO Center= -7.2D-01, -1.3D+00, -6.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.144795 1 Li s 131 -12.280408 7 Li s - 73 -12.217475 5 Li s 10 -10.411556 1 Li s - 33 -5.625599 2 H s 53 -5.247959 4 H s - 127 5.094718 7 Li s 69 5.050568 5 Li s - 98 4.023393 6 Li s 16 2.886546 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.629982D-02 - MO Center= -7.5D-01, -1.3D+00, -7.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.210694 1 Li s 98 -7.248125 6 Li s - 131 -6.889427 7 Li s 73 -5.786652 5 Li s - 53 5.326574 4 H s 33 5.026053 2 H s - 102 3.024366 6 Li s 16 2.621068 1 Li py - 101 1.970346 6 Li pz 99 1.902105 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.335465D-02 - MO Center= -4.0D-02, -6.2D-01, -1.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.983718 5 Li s 131 -6.769381 7 Li s - 33 -5.419833 2 H s 69 -4.962559 5 Li s - 127 4.658414 7 Li s 53 4.472897 4 H s - 17 2.206555 1 Li pz 15 -2.166331 1 Li px - 74 -1.802447 5 Li px 72 -1.760125 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.526156D-02 - MO Center= -4.6D-01, -8.5D-01, -5.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.740985 1 Li s 53 -6.591971 4 H s - 33 -6.334486 2 H s 14 -2.465994 1 Li s - 11 2.109776 1 Li px 102 2.115050 6 Li s - 13 1.996969 1 Li pz 94 1.649091 6 Li s - 12 1.228053 1 Li py 150 -1.166432 8 H s - - Vector 58 Occ=0.000000D+00 E= 8.109299D-02 - MO Center= 1.3D-01, 1.5D+00, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.546860 6 Li s 73 -8.284609 5 Li s - 53 4.675059 4 H s 33 4.526523 2 H s - 127 -4.281418 7 Li s 150 -3.964408 8 H s - 43 3.600700 3 H s 14 -3.378888 1 Li s - 131 -2.989317 7 Li s 11 -2.828973 1 Li px - - Vector 59 Occ=0.000000D+00 E= 8.147247D-02 - MO Center= -3.6D-01, -9.4D-01, -4.4D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.036054 7 Li s 102 -7.052855 6 Li s - 69 5.339918 5 Li s 13 4.153140 1 Li pz - 15 3.324105 1 Li px 127 -3.217198 7 Li s - 11 -2.930262 1 Li px 73 -2.888520 5 Li s - 17 -2.631224 1 Li pz 33 -2.167871 2 H s - - Vector 60 Occ=0.000000D+00 E= 9.078526D-02 - MO Center= 8.3D-02, 8.3D-02, 4.3D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.156738 1 Li s 102 -6.593318 6 Li s - 98 -5.620214 6 Li s 10 2.992150 1 Li s - 43 -2.588406 3 H s 33 2.554197 2 H s - 53 2.529604 4 H s 150 2.506767 8 H s - 131 -2.057812 7 Li s 73 -1.940874 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.062504D-01 - MO Center= -5.4D-01, -8.6D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.678992 2 H s 53 -2.669542 4 H s - 13 -1.040777 1 Li pz 11 0.894937 1 Li px - 32 -0.832820 2 H s 52 0.801999 4 H s - 83 0.513791 5 Li dxx 143 -0.512876 7 Li dxz - 146 -0.501275 7 Li dzz 85 0.492545 5 Li dxz - - Vector 62 Occ=0.000000D+00 E= 1.205293D-01 - MO Center= -1.5D-01, -1.2D+00, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.610112 2 H s 10 3.351936 1 Li s - 53 -2.813830 4 H s 13 1.240994 1 Li pz - 94 1.235515 6 Li s 11 0.937995 1 Li px - 95 -0.813109 6 Li px 98 -0.784886 6 Li s - 102 -0.784042 6 Li s 101 0.751743 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.271298D-01 - MO Center= -7.7D-01, -8.3D-01, -5.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.137619 5 Li s 131 -3.002850 7 Li s - 127 2.336040 7 Li s 11 2.240304 1 Li px - 69 -2.189802 5 Li s 13 -2.047536 1 Li pz - 15 -1.677882 1 Li px 17 1.656279 1 Li pz - 53 -0.996743 4 H s 143 0.899075 7 Li dxz - - Vector 64 Occ=0.000000D+00 E= 1.322873D-01 - MO Center= -5.0D-01, -1.2D+00, -4.6D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.644924 4 H s 33 -5.093789 2 H s - 73 2.171392 5 Li s 131 -2.038763 7 Li s - 69 -1.258460 5 Li s 127 0.922781 7 Li s - 65 -0.891017 5 Li s 95 -0.865441 6 Li px - 68 -0.828175 5 Li pz 97 0.823886 6 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.337851D-01 - MO Center= -2.7D-01, -1.0D+00, -6.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.045384 1 Li s 98 -2.850591 6 Li s - 33 2.383939 2 H s 14 1.738982 1 Li s - 102 -1.651477 6 Li s 127 -1.598432 7 Li s - 69 -1.412341 5 Li s 53 1.157327 4 H s - 99 1.138676 6 Li px 101 0.995398 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.497032D-01 - MO Center= -5.7D-01, -8.7D-01, -5.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.583635 6 Li s 53 3.402148 4 H s - 33 2.976898 2 H s 10 2.898475 1 Li s - 69 -1.242118 5 Li s 84 1.109660 5 Li dxy - 127 -1.112138 7 Li s 145 1.105570 7 Li dyz - 12 0.955409 1 Li py 94 -0.920999 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.733960D-01 - MO Center= -6.2D-02, -1.1D+00, 1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.491145 2 H s 53 -1.496751 4 H s - 131 1.181636 7 Li s 142 1.109654 7 Li dxy - 52 -1.103810 4 H s 32 1.062396 2 H s - 73 -1.056193 5 Li s 87 -0.934614 5 Li dyz - 113 0.933856 6 Li dxy 116 -0.824619 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.780363D-01 - MO Center= -2.5D-01, -7.9D-01, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.877146 6 Li s 14 -3.020093 1 Li s - 10 2.067801 1 Li s 98 -1.623828 6 Li s - 73 -1.052406 5 Li s 87 -1.012680 5 Li dyz - 105 -0.884236 6 Li pz 103 -0.838243 6 Li px - 142 -0.755976 7 Li dxy 17 -0.720064 1 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.067211D-01 - MO Center= -6.1D-03, -1.2D+00, -9.5D-03, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.198898 5 Li s 127 -3.201420 7 Li s - 10 3.005009 1 Li s 33 2.591068 2 H s - 53 2.345115 4 H s 14 1.863426 1 Li s - 72 -1.231746 5 Li pz 114 1.228059 6 Li dxz - 128 -1.229921 7 Li px 94 -1.143388 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.199329D-01 - MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.853847 4 H s 131 -3.760080 7 Li s - 73 3.190285 5 Li s 33 -3.131800 2 H s - 17 1.961765 1 Li pz 15 -1.824578 1 Li px - 7 -1.434842 1 Li px 52 1.356075 4 H s - 9 1.191464 1 Li pz 97 1.032186 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.226385D-01 - MO Center= 1.0D-01, -1.1D+00, 1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.582985 1 Li s 98 -3.989300 6 Li s - 73 -2.744165 5 Li s 131 -2.536076 7 Li s - 127 1.477801 7 Li s 69 1.288950 5 Li s - 99 1.025272 6 Li px 115 1.005271 6 Li dyy - 101 0.919493 6 Li pz 128 0.866051 7 Li px - - Vector 72 Occ=0.000000D+00 E= 2.306015D-01 - MO Center= -2.0D-01, -1.4D+00, -1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.247852 2 H s 53 7.916141 4 H s - 98 -7.886722 6 Li s 14 4.668168 1 Li s - 6 -2.315391 1 Li s 73 -2.133032 5 Li s - 131 -1.937186 7 Li s 99 1.845423 6 Li px - 94 -1.834578 6 Li s 65 -1.603827 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.450851D-01 - MO Center= -9.1D-03, -1.0D+00, 6.3D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.949269 2 H s 127 -3.041590 7 Li s - 69 2.909922 5 Li s 53 -2.680481 4 H s - 73 -2.663844 5 Li s 131 1.914044 7 Li s - 32 1.798030 2 H s 52 -1.441491 4 H s - 124 -1.189667 7 Li px 72 1.179260 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.551856D-01 - MO Center= -9.3D-01, -1.6D+00, -9.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.511545 2 H s 24 1.466090 1 Li dxx - 29 -1.440839 1 Li dzz 52 -1.256635 4 H s - 7 0.625601 1 Li px 9 -0.510776 1 Li pz - 33 0.474559 2 H s 95 0.457756 6 Li px - 83 0.431093 5 Li dxx 124 -0.410646 7 Li px - - Vector 75 Occ=0.000000D+00 E= 2.655071D-01 - MO Center= -3.6D-01, -1.3D+00, -3.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.670103 1 Li s 102 -4.350541 6 Li s - 53 -1.975093 4 H s 33 -1.864015 2 H s - 116 1.241375 6 Li dyz 25 1.226578 1 Li dxy - 113 1.231519 6 Li dxy 28 1.217691 1 Li dyz - 98 0.961714 6 Li s 27 0.932600 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.752377D-01 - MO Center= 3.7D-01, -9.7D-01, 1.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.168603 6 Li s 94 -5.309859 6 Li s - 52 4.341078 4 H s 53 4.071978 4 H s - 97 3.742983 6 Li pz 32 3.717150 2 H s - 95 3.727268 6 Li px 33 3.637799 2 H s - 65 -2.997263 5 Li s 131 -2.930787 7 Li s - - Vector 77 Occ=0.000000D+00 E= 2.897252D-01 - MO Center= -1.6D-01, -1.1D+00, -3.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.567602 1 Li s 102 -10.983451 6 Li s - 10 -5.885298 1 Li s 131 -4.397027 7 Li s - 6 -4.158289 1 Li s 7 -3.924529 1 Li px - 9 -3.868754 1 Li pz 95 -3.524841 6 Li px - 53 3.379917 4 H s 52 3.122856 4 H s - - Vector 78 Occ=0.000000D+00 E= 2.977722D-01 - MO Center= -4.2D-01, -1.2D+00, -3.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.979184 5 Li s 131 -6.742695 7 Li s - 33 -6.623012 2 H s 32 -5.894404 2 H s - 53 4.942857 4 H s 52 4.834362 4 H s - 14 -3.712853 1 Li s 97 3.317724 6 Li pz - 124 3.273290 7 Li px 123 2.953840 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.298969D-01 - MO Center= -7.6D-01, -7.0D-01, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.216939 6 Li s 131 -5.220767 7 Li s - 73 -4.227084 5 Li s 10 -3.297362 1 Li s - 14 3.133451 1 Li s 123 3.026639 7 Li s - 65 2.665079 5 Li s 26 2.353199 1 Li dxz - 127 1.947331 7 Li s 94 -1.674297 6 Li s - - Vector 80 Occ=0.000000D+00 E= 3.310842D-01 - MO Center= -7.7D-01, -1.2D+00, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.835301 5 Li s 131 -3.494244 7 Li s - 69 -1.814323 5 Li s 17 1.748588 1 Li pz - 127 1.707899 7 Li s 15 -1.683752 1 Li px - 28 -1.604342 1 Li dyz 25 1.565709 1 Li dxy - 9 -1.508234 1 Li pz 7 1.292503 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.452868D-01 - MO Center= -1.6D-01, 1.1D+00, -6.8D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.637331 1 Li s 102 -5.418437 6 Li s - 73 -3.243723 5 Li s 6 -2.495760 1 Li s - 131 -2.431335 7 Li s 98 2.353338 6 Li s - 10 -2.322694 1 Li s 33 -2.061328 2 H s - 53 -1.645676 4 H s 69 1.447865 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.523231D-01 - MO Center= -6.5D-02, 8.8D-02, -4.5D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.821533 6 Li s 10 -2.302939 1 Li s - 53 -1.462634 4 H s 33 -1.368540 2 H s - 73 -1.313883 5 Li s 26 1.191795 1 Li dxz - 6 -1.170563 1 Li s 131 -1.065020 7 Li s - 27 0.867764 1 Li dyy 69 0.858006 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.575163D-01 - MO Center= -4.0D-01, -3.6D-01, -3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.034160 7 Li s 73 10.858204 5 Li s - 17 3.800446 1 Li pz 53 -3.764654 4 H s - 33 3.736828 2 H s 15 -3.715306 1 Li px - 123 2.280817 7 Li s 52 -2.230602 4 H s - 32 2.195581 2 H s 65 -2.091959 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.647706D-01 - MO Center= -6.0D-01, -8.8D-01, -7.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.173970 7 Li s 73 1.153896 5 Li s - 67 -1.036163 5 Li py 125 1.017288 7 Li py - 32 0.809944 2 H s 63 0.799853 5 Li py - 71 0.792387 5 Li py 66 0.784172 5 Li px - 121 -0.764579 7 Li py 129 -0.764918 7 Li py - - Vector 85 Occ=0.000000D+00 E= 3.699167D-01 - MO Center= -3.8D-01, -2.7D-01, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.152223 1 Li s 102 -4.080410 6 Li s - 73 -3.192703 5 Li s 131 -2.900539 7 Li s - 33 -2.777505 2 H s 53 -2.499334 4 H s - 6 -1.511994 1 Li s 69 1.322730 5 Li s - 112 1.257917 6 Li dxx 127 1.220607 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.768967D-01 - MO Center= -5.8D-01, -9.3D-01, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.107264 1 Li s 73 -2.549167 5 Li s - 98 -2.475413 6 Li s 131 -2.303693 7 Li s - 53 2.167167 4 H s 102 -2.103203 6 Li s - 33 2.015249 2 H s 94 -1.606596 6 Li s - 10 1.412908 1 Li s 32 1.123470 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.857174D-01 - MO Center= -4.0D-01, -9.8D-01, 5.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.693395 4 H s 14 -2.239770 1 Li s - 131 1.830357 7 Li s 73 1.696749 5 Li s - 33 -1.582367 2 H s 102 -1.494045 6 Li s - 117 -1.389736 6 Li dzz 94 1.245107 6 Li s - 11 -1.043384 1 Li px 98 0.909207 6 Li s - - Vector 88 Occ=0.000000D+00 E= 3.866196D-01 - MO Center= 4.5D-01, -7.7D-01, -7.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.445908 6 Li s 131 -3.586626 7 Li s - 73 -3.551808 5 Li s 14 3.151018 1 Li s - 94 -2.601778 6 Li s 33 -2.127001 2 H s - 112 2.114600 6 Li dxx 98 -2.010041 6 Li s - 115 1.869299 6 Li dyy 117 1.640601 6 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.934640D-01 - MO Center= 4.2D-01, -1.3D+00, 4.7D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.479276 1 Li s 102 -4.067426 6 Li s - 96 1.421420 6 Li py 100 -1.102429 6 Li py - 92 -1.064983 6 Li py 10 -0.989882 1 Li s - 98 0.920080 6 Li s 65 -0.866266 5 Li s - 15 0.853720 1 Li px 17 0.851127 1 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.064681D-01 - MO Center= -5.2D-01, -1.0D+00, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.130874 4 H s 32 2.036935 2 H s - 97 -2.001182 6 Li pz 95 1.793229 6 Li px - 53 -1.665879 4 H s 33 1.638419 2 H s - 66 -1.599756 5 Li px 126 1.587098 7 Li pz - 146 -1.385950 7 Li dzz 83 1.368494 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.150040D-01 - MO Center= -6.8D-01, -1.7D+00, -7.0D-01, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.195701 1 Li s 73 -1.761170 5 Li s - 131 -1.632228 7 Li s 6 -1.280017 1 Li s - 8 -1.247577 1 Li py 26 -1.070161 1 Li dxz - 4 1.009916 1 Li py 12 0.955819 1 Li py - 29 0.878643 1 Li dzz 94 0.861942 6 Li s - - Vector 92 Occ=0.000000D+00 E= 4.237770D-01 - MO Center= -1.3D-01, -1.5D+00, -1.1D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.560017 1 Li dxz 95 3.007467 6 Li px - 97 2.731009 6 Li pz 9 2.649521 1 Li pz - 7 2.582490 1 Li px 114 -2.548017 6 Li dxz - 6 2.239024 1 Li s 112 -2.041108 6 Li dxx - 117 -1.876710 6 Li dzz 33 1.682205 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.521537D-01 - MO Center= -3.4D-01, -1.5D+00, -5.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.712152 2 H s 52 4.432317 4 H s - 33 4.225016 2 H s 53 3.836574 4 H s - 68 -2.973107 5 Li pz 26 -2.793892 1 Li dxz - 124 -2.692530 7 Li px 98 -2.612224 6 Li s - 88 -2.407836 5 Li dzz 102 2.406439 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.619038D-01 - MO Center= 5.9D-01, 3.7D+00, 6.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.830788 5 Li s 127 -0.827539 7 Li s - 73 0.465928 5 Li s 131 -0.425849 7 Li s - 154 -0.408878 8 H px 156 0.404096 8 H pz - 47 -0.399766 3 H px 49 0.395001 3 H pz - 13 0.388501 1 Li pz 32 0.363016 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.684442D-01 - MO Center= -8.5D-01, -1.4D+00, -2.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.890301 2 H s 9 -5.208649 1 Li pz - 52 -4.735060 4 H s 7 3.709020 1 Li px - 13 2.396057 1 Li pz 97 -2.372521 6 Li pz - 29 -2.261379 1 Li dzz 11 -1.922584 1 Li px - 131 1.910514 7 Li s 127 -1.881709 7 Li s - - Vector 96 Occ=0.000000D+00 E= 4.691174D-01 - MO Center= -1.1D-01, -6.5D-01, -7.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.478311 4 H s 24 -4.078155 1 Li dxx - 7 -3.981145 1 Li px 29 -3.373604 1 Li dzz - 98 -2.796990 6 Li s 10 2.402153 1 Li s - 6 2.306722 1 Li s 27 -2.080883 1 Li dyy - 95 -2.002116 6 Li px 114 1.884138 6 Li dxz - - Vector 97 Occ=0.000000D+00 E= 4.905485D-01 - MO Center= -1.4D-01, -1.1D+00, 5.2D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -2.348749 7 Li s 65 2.272011 5 Li s - 141 2.278067 7 Li dxx 124 2.202177 7 Li px - 88 -2.053006 5 Li dzz 68 -1.910535 5 Li pz - 73 1.661531 5 Li s 131 -1.637468 7 Li s - 146 1.537855 7 Li dzz 32 -1.510914 2 H s - - Vector 98 Occ=0.000000D+00 E= 5.075555D-01 - MO Center= 4.3D-01, 2.6D+00, 4.5D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.839462 6 Li s 98 -3.478487 6 Li s - 24 1.990069 1 Li dxx 29 1.975449 1 Li dzz - 33 1.730480 2 H s 53 1.735362 4 H s - 7 1.617129 1 Li px 9 1.561740 1 Li pz - 73 -1.449070 5 Li s 131 -1.418982 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.902 0.733 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.896 0.767 0.875 0.950 0.971 0.947 0.758 0.878 0.632 0.695 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 30 29 - overlap 0.632 0.671 0.693 0.674 0.689 0.731 0.882 0.785 0.880 0.832 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 31 34 36 37 36 38 39 40 - overlap 0.654 0.847 0.648 0.864 0.582 0.828 0.652 0.808 0.864 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 50 - overlap 0.934 0.690 0.875 0.697 0.742 0.951 0.860 0.650 0.705 0.696 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 53 55 56 54 59 57 58 60 - overlap 0.668 0.609 0.918 0.826 0.946 0.808 0.856 0.791 0.753 0.959 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.970 0.955 0.946 0.937 0.981 0.987 0.989 0.985 0.991 0.973 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 80 79 - overlap 0.983 0.968 0.760 0.745 0.976 0.983 0.986 0.968 0.986 0.825 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 89 84 89 90 - overlap 0.928 0.868 0.952 0.650 0.763 0.755 0.567 0.691 0.718 0.879 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 100 99 - overlap 0.767 0.796 0.991 0.913 0.893 0.841 0.997 0.996 0.864 0.856 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.977 0.973 0.999 0.999 0.997 0.996 0.925 0.925 1.000 0.998 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 118 120 122 119 123 - overlap 0.997 0.917 0.850 0.956 0.777 0.554 0.591 0.533 0.842 0.659 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 120 126 125 127 129 128 130 - overlap 0.699 0.636 0.798 0.566 0.688 0.665 0.977 0.882 0.876 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.978 0.937 0.976 0.930 0.987 1.000 0.993 0.993 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 0.990 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.990 0.997 1.000 0.997 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.50096772 y = -1.53053736 z = -0.49455873 - - moments of inertia (a.u.) - ------------------ - 534.214300159753 -29.286462086658 187.238104249275 - -29.286462086658 675.673059123731 -29.727614742963 - 187.238104249275 -29.727614742963 532.326351067920 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.428925 4.441533 1.308594 -5.321202 - 1 0 1 0 -1.727357 7.692133 6.040757 -15.460247 - 1 0 0 1 0.320862 4.225712 1.342588 -5.247439 - - 2 2 0 0 2.567698 -88.445729 -63.424470 154.437897 - 2 1 1 0 -0.094854 -19.265992 -13.979275 33.150414 - 2 1 0 1 -15.770555 31.910356 31.846535 -79.527445 - 2 0 2 0 -11.627850 -104.148830 -94.922892 187.443873 - 2 0 1 1 -0.046034 -19.318037 -14.527848 33.799851 - 2 0 0 2 3.325523 -88.081945 -64.242535 155.650003 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.935781 -3.305136 -1.919119 0.001160 -0.000395 0.000742 - 2 h -1.929709 -2.609062 2.216957 0.000830 -0.000078 -0.000604 - 3 h 0.677935 7.469913 0.714292 0.000487 -0.000070 0.000494 - 4 h 2.194545 -2.634374 -2.063491 -0.000330 0.000087 -0.000730 - 5 li 2.854002 -1.307168 -5.609512 -0.000038 0.000279 0.000488 - 6 li 2.008974 -2.466653 1.946527 -0.000624 -0.000371 -0.000247 - 7 li -5.611179 -1.322200 2.931021 -0.000913 0.000687 0.000431 - 8 h 1.787977 7.516749 1.838050 -0.000572 -0.000139 -0.000574 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.34 | - ---------------------------------------- - | WALL | 0.01 | 4.35 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -29.70800260 -5.9D-05 0.00116 0.00055 0.02976 0.05624 2819.8 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2756.8 - Time prior to 1st pass: 2756.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7080229787 -4.57D+01 5.16D-05 1.18D-06 2760.6 - 2.66D-05 1.04D-06 - d= 0,ls=0.0,diis 2 -29.7080242266 -1.25D-06 3.75D-05 1.19D-07 2764.3 - 5.26D-06 7.34D-08 - d= 0,ls=0.0,diis 3 -29.7080232540 9.73D-07 3.93D-05 3.98D-07 2768.0 - 2.97D-06 1.42D-07 - d= 0,ls=0.0,diis 4 -29.7080241498 -8.96D-07 1.33D-05 1.06D-07 2771.8 - 1.46D-06 3.98D-08 - d= 0,ls=0.0,diis 5 -29.7080244474 -2.98D-07 3.18D-06 2.61D-09 2775.5 - 6.20D-07 1.25D-09 - - - Total DFT energy = -29.708024447410 - One electron energy = -70.731451334037 - Coulomb energy = 30.883355794010 - Exchange-Corr. energy = -5.831194767680 - Nuclear repulsion energy = 15.971265860297 - - Numeric. integr. density = 14.999995950212 - - Total iterative time = 18.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782637D+00 - MO Center= -3.0D+00, -7.1D-01, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587427 7 Li s 119 0.435617 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782132D+00 - MO Center= 1.5D+00, -7.0D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587356 5 Li s 61 0.435574 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771940D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587335 6 Li s 90 0.435175 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751187D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588112 1 Li s 2 0.430700 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.480193D-01 - MO Center= 6.6D-01, 4.0D+00, 6.8D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246291 3 H s 148 0.246505 8 H s - 42 0.194279 3 H s 149 0.186654 8 H s - 40 0.182325 3 H s 147 0.182239 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.928323D-01 - MO Center= 7.7D-02, -1.3D+00, -1.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.275071 4 H s 32 0.257625 2 H s - 94 0.239422 6 Li s 6 0.198353 1 Li s - 51 0.175513 4 H s 31 0.162188 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.646883D-01 - MO Center= -8.0D-02, -1.4D+00, 4.4D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.336270 2 H s 52 -0.313649 4 H s - 31 0.193089 2 H s 51 -0.181831 4 H s - 123 0.150868 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.623838D-01 - MO Center= -1.6D+00, -9.0D-01, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.321788 1 Li s 102 -0.284883 6 Li s - 123 0.235626 7 Li s 65 0.225363 5 Li s - 98 -0.209383 6 Li s 6 0.206989 1 Li s - 127 0.185890 7 Li s 69 0.184261 5 Li s - 94 -0.151467 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.463500D-01 - MO Center= -1.3D+00, -5.3D-01, -1.5D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.471892 5 Li s 131 -0.453686 7 Li s - 65 0.324352 5 Li s 69 0.319985 5 Li s - 123 -0.311750 7 Li s 127 -0.297854 7 Li s - 68 -0.178297 5 Li pz 124 0.174015 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.324142D-01 - MO Center= 4.0D-01, -5.7D-01, 3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.740452 6 Li s 14 -0.578695 1 Li s - 69 0.348252 5 Li s 127 0.338958 7 Li s - 10 -0.312243 1 Li s 6 -0.270733 1 Li s - 94 0.246109 6 Li s 98 0.212656 6 Li s - 123 0.159044 7 Li s 99 0.153584 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.215743D-01 - MO Center= -1.3D-01, -2.4D+00, -2.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.048720 1 Li s 131 -0.749109 7 Li s - 73 -0.710415 5 Li s 102 0.642131 6 Li s - 98 0.512397 6 Li s 100 -0.167834 6 Li py - 132 -0.155033 7 Li px 76 -0.150895 5 Li pz - - Vector 12 Occ=0.000000D+00 E=-1.161782D-01 - MO Center= 3.7D-01, -7.2D-01, 4.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.405897 6 Li s 131 -0.782935 7 Li s - 73 -0.523050 5 Li s 10 0.411898 1 Li s - 99 0.321818 6 Li px 101 0.270920 6 Li pz - 94 0.263594 6 Li s 53 -0.208908 4 H s - 43 -0.188895 3 H s 103 -0.189524 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.129104D-01 - MO Center= 2.5D-01, -6.0D-01, 2.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.977988 5 Li s 131 -1.828672 7 Li s - 17 0.704389 1 Li pz 15 -0.677020 1 Li px - 33 0.429004 2 H s 53 -0.413787 4 H s - 101 -0.336256 6 Li pz 70 0.317665 5 Li px - 76 0.301986 5 Li pz 130 -0.292089 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.700323D-02 - MO Center= -6.7D-01, -1.5D+00, -6.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.398918 5 Li py 129 -0.390138 7 Li py - 131 -0.219790 7 Li s 75 0.185028 5 Li py - 73 0.183986 5 Li s 17 0.181085 1 Li pz - 133 -0.179647 7 Li py 125 -0.178489 7 Li py - 67 0.170329 5 Li py 15 -0.164246 1 Li px - - Vector 15 Occ=0.000000D+00 E=-8.956496D-02 - MO Center= 6.1D-01, -8.9D-01, 6.4D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.965661 1 Li s 102 -2.398997 6 Li s - 100 -0.662985 6 Li py 43 0.579943 3 H s - 150 -0.549257 8 H s 104 -0.508247 6 Li py - 17 0.488232 1 Li pz 15 0.473474 1 Li px - 103 0.385740 6 Li px 105 0.366874 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.295466D-02 - MO Center= 3.0D-02, -5.9D-01, 4.8D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.896247 7 Li s 73 0.888343 5 Li s - 102 -0.767100 6 Li s 33 -0.557289 2 H s - 53 -0.551345 4 H s 98 -0.475084 6 Li s - 72 0.407537 5 Li pz 128 0.391131 7 Li px - 76 0.367842 5 Li pz 132 0.358273 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.794618D-02 - MO Center= -4.1D-01, -1.5D-01, -2.3D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.372646 1 Li s 33 0.790799 2 H s - 69 -0.786956 5 Li s 127 -0.761763 7 Li s - 104 0.632955 6 Li py 12 -0.598517 1 Li py - 16 -0.573135 1 Li py 53 0.536454 4 H s - 150 0.475355 8 H s 128 -0.455630 7 Li px - - Vector 18 Occ=0.000000D+00 E=-7.668575D-02 - MO Center= 8.2D-01, -9.4D-01, 6.2D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.652034 4 H s 33 -1.476106 2 H s - 101 0.738788 6 Li pz 99 -0.726229 6 Li px - 73 0.614013 5 Li s 131 -0.612616 7 Li s - 103 -0.593389 6 Li px 105 0.581869 6 Li pz - 72 -0.534978 5 Li pz 128 0.420983 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.200055D-02 - MO Center= -3.0D-01, -1.2D+00, -4.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.558210 6 Li s 14 -6.620705 1 Li s - 98 -1.081321 6 Li s 105 -1.035170 6 Li pz - 103 -1.022000 6 Li px 150 0.697860 8 H s - 15 -0.662130 1 Li px 131 -0.649282 7 Li s - 10 0.608960 1 Li s 17 -0.609856 1 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.055690D-02 - MO Center= -1.1D+00, -7.8D-01, -1.3D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.583282 1 Li s 73 -4.487513 5 Li s - 131 -4.156222 7 Li s 102 1.589389 6 Li s - 33 -1.109345 2 H s 53 -1.057242 4 H s - 98 0.868214 6 Li s 76 -0.801755 5 Li pz - 15 0.771820 1 Li px 43 -0.772262 3 H s - - Vector 21 Occ=0.000000D+00 E=-6.841993D-02 - MO Center= 4.1D-01, -2.1D+00, 7.8D-02, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -1.079905 6 Li s 14 1.070008 1 Li s - 102 0.905016 6 Li s 69 -0.649202 5 Li s - 150 0.583491 8 H s 12 0.568779 1 Li py - 17 0.556536 1 Li pz 127 -0.553040 7 Li s - 11 0.547154 1 Li px 13 0.534852 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-6.688472D-02 - MO Center= -2.2D+00, 1.1D+00, -1.6D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.626406 7 Li s 73 3.469659 5 Li s - 127 1.255565 7 Li s 69 -1.167067 5 Li s - 105 0.576597 6 Li pz 103 -0.570287 6 Li px - 76 0.437837 5 Li pz 134 0.439646 7 Li pz - 132 -0.428640 7 Li px 74 -0.390073 5 Li px - - Vector 23 Occ=0.000000D+00 E=-6.272424D-02 - MO Center= -6.6D-01, -4.0D-01, -7.6D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -1.491473 6 Li pz 131 1.473238 7 Li s - 103 1.399393 6 Li px 74 -1.112652 5 Li px - 132 1.106065 7 Li px 76 -0.931183 5 Li pz - 134 0.902360 7 Li pz 73 -0.843464 5 Li s - 101 -0.775531 6 Li pz 11 -0.750898 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.147967D-02 - MO Center= -1.1D+00, 5.8D-01, -1.0D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.854848 1 Li s 73 -5.228379 5 Li s - 131 -4.834232 7 Li s 102 2.968654 6 Li s - 10 2.798365 1 Li s 76 -1.620538 5 Li pz - 134 1.430631 7 Li pz 132 -1.394140 7 Li px - 74 1.320860 5 Li px 98 1.193861 6 Li s - - Vector 25 Occ=0.000000D+00 E=-5.838342D-02 - MO Center= -1.0D+00, -1.8D+00, -1.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.098752 6 Li s 73 -5.030201 5 Li s - 131 -4.771428 7 Li s 14 2.555506 1 Li s - 15 -2.093739 1 Li px 17 -2.056934 1 Li pz - 134 1.061729 7 Li pz 74 1.032476 5 Li px - 76 -0.603029 5 Li pz 127 0.548695 7 Li s - - Vector 26 Occ=0.000000D+00 E=-5.501768D-02 - MO Center= -8.5D-01, -2.8D+00, -7.8D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.699972 1 Li pz 15 -2.134480 1 Li px - 103 1.866829 6 Li px 102 -1.557392 6 Li s - 73 1.444622 5 Li s 105 -1.352193 6 Li pz - 74 -1.005708 5 Li px 69 -0.886496 5 Li s - 134 0.837516 7 Li pz 127 0.816317 7 Li s - - Vector 27 Occ=0.000000D+00 E=-5.432562D-02 - MO Center= 7.6D-01, -2.0D-01, 8.7D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.566032 6 Li s 14 -14.093272 1 Li s - 73 -4.165798 5 Li s 105 -4.125236 6 Li pz - 131 -4.112498 7 Li s 103 -4.068777 6 Li px - 15 -3.250412 1 Li px 17 -3.055483 1 Li pz - 10 -2.813037 1 Li s 98 2.686808 6 Li s - - Vector 28 Occ=0.000000D+00 E=-5.134659D-02 - MO Center= -2.1D-01, -1.8D+00, -2.2D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.379404 1 Li px 17 -6.309232 1 Li pz - 131 5.753307 7 Li s 73 -5.678837 5 Li s - 105 2.189862 6 Li pz 103 -2.017810 6 Li px - 133 -1.575204 7 Li py 75 1.560955 5 Li py - 76 1.205007 5 Li pz 132 -1.200757 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.705554D-02 - MO Center= -2.0D-01, -1.4D+00, -1.6D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.902270 6 Li s 73 -5.522049 5 Li s - 131 -5.266893 7 Li s 76 -2.059371 5 Li pz - 132 -2.029278 7 Li px 14 -1.963171 1 Li s - 98 1.863159 6 Li s 105 -1.852877 6 Li pz - 103 -1.828189 6 Li px 104 -1.490956 6 Li py - - Vector 30 Occ=0.000000D+00 E=-4.405734D-02 - MO Center= -7.0D-01, -1.5D+00, -7.3D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.472300 1 Li s 102 -17.291450 6 Li s - 131 -9.596383 7 Li s 73 -9.016040 5 Li s - 16 6.104355 1 Li py 17 4.125966 1 Li pz - 15 3.850209 1 Li px 103 2.878224 6 Li px - 105 2.845184 6 Li pz 10 2.456319 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.868045D-02 - MO Center= -4.9D-01, -1.3D+00, -2.6D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.754173 1 Li s 102 -7.475947 6 Li s - 73 -3.479433 5 Li s 131 -3.333014 7 Li s - 16 2.603392 1 Li py 74 2.435006 5 Li px - 134 2.375402 7 Li pz 104 -2.116792 6 Li py - 132 1.261895 7 Li px 76 1.177642 5 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.613655D-02 - MO Center= -5.5D-02, -1.7D+00, -3.2D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.168177 5 Li s 131 -41.949967 7 Li s - 15 -19.604944 1 Li px 17 19.255756 1 Li pz - 74 -7.556731 5 Li px 134 6.709468 7 Li pz - 14 -5.216855 1 Li s 75 -5.001329 5 Li py - 76 4.893953 5 Li pz 133 4.718501 7 Li py - - Vector 33 Occ=0.000000D+00 E=-3.507172D-02 - MO Center= -5.6D-01, -1.9D+00, -1.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 70.229276 1 Li s 131 -28.737925 7 Li s - 73 -21.994592 5 Li s 102 -18.694565 6 Li s - 17 6.682977 1 Li pz 134 5.665178 7 Li pz - 16 5.303959 1 Li py 132 -4.943314 7 Li px - 74 4.427432 5 Li px 76 -4.195127 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-3.289609D-02 - MO Center= 1.4D+00, -1.0D+00, 1.7D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.749867 5 Li s 131 -12.765522 7 Li s - 15 -7.546221 1 Li px 17 6.545308 1 Li pz - 134 4.291467 7 Li pz 74 -4.154183 5 Li px - 105 -3.739234 6 Li pz 102 2.899162 6 Li s - 14 -2.858304 1 Li s 103 2.678041 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.212153D-02 - MO Center= -1.0D+00, -1.1D+00, -9.8D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.711965 6 Li s 14 -14.212897 1 Li s - 131 -13.018504 7 Li s 15 -6.257085 1 Li px - 103 -6.166428 6 Li px 105 -4.341426 6 Li pz - 73 -4.221038 5 Li s 17 -3.566757 1 Li pz - 132 -2.912301 7 Li px 134 2.375488 7 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.061550D-02 - MO Center= -1.4D+00, -5.0D-01, -2.0D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.951665 5 Li s 131 -34.202321 7 Li s - 17 11.452753 1 Li pz 15 -10.231921 1 Li px - 76 7.617861 5 Li pz 132 -6.741564 7 Li px - 105 5.637178 6 Li pz 102 -4.805983 6 Li s - 74 -4.020182 5 Li px 103 -4.020127 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.854359D-02 - MO Center= 1.6D-01, -5.0D-02, 7.0D-02, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 35.514428 6 Li s 14 -16.954741 1 Li s - 131 -9.636380 7 Li s 73 -9.247534 5 Li s - 103 -6.178404 6 Li px 105 -5.972276 6 Li pz - 10 4.611050 1 Li s 15 -4.234856 1 Li px - 17 -4.161159 1 Li pz 43 2.258494 3 H s - - Vector 38 Occ=0.000000D+00 E=-2.453735D-02 - MO Center= 1.2D+00, 3.6D-02, 9.6D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.439268 1 Li s 73 -11.229486 5 Li s - 131 -10.598161 7 Li s 10 -6.775446 1 Li s - 98 6.691614 6 Li s 102 4.516009 6 Li s - 99 -2.963548 6 Li px 76 -2.887230 5 Li pz - 101 -2.814101 6 Li pz 132 -2.705647 7 Li px - - Vector 39 Occ=0.000000D+00 E=-2.234596D-02 - MO Center= -2.2D-01, -1.1D+00, -4.3D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.834883 1 Li s 73 -19.792065 5 Li s - 131 -19.443658 7 Li s 102 9.473197 6 Li s - 16 5.137247 1 Li py 33 4.202051 2 H s - 53 4.066089 4 H s 76 -3.949901 5 Li pz - 98 -3.919103 6 Li s 132 -3.859107 7 Li px - - Vector 40 Occ=0.000000D+00 E=-1.692649D-02 - MO Center= -4.2D-01, 6.8D-01, -3.7D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.353251 7 Li s 73 14.155804 5 Li s - 17 6.368771 1 Li pz 15 -6.096047 1 Li px - 69 -5.967649 5 Li s 127 5.898348 7 Li s - 13 -4.195755 1 Li pz 11 4.054938 1 Li px - 134 2.924716 7 Li pz 74 -2.843464 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.224839D-02 - MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.159471 1 Li s 102 -19.393105 6 Li s - 10 5.401176 1 Li s 98 -5.266904 6 Li s - 105 3.438011 6 Li pz 103 3.405341 6 Li px - 16 2.569332 1 Li py 150 2.111121 8 H s - 99 1.906520 6 Li px 101 1.849728 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.635828D-03 - MO Center= 6.6D-02, -9.8D-01, -2.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.136141 1 Li s 131 -10.270724 7 Li s - 17 3.702960 1 Li pz 98 -3.629304 6 Li s - 102 -3.454314 6 Li s 73 -2.557130 5 Li s - 127 2.389730 7 Li s 132 -2.280386 7 Li px - 76 -1.794690 5 Li pz 134 1.706155 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 4.618757D-03 - MO Center= -3.4D-01, -2.2D+00, -2.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.002456 5 Li s 131 -17.644487 7 Li s - 15 -10.821341 1 Li px 17 9.347492 1 Li pz - 14 -6.144536 1 Li s 102 4.066993 6 Li s - 53 3.808645 4 H s 33 -3.073694 2 H s - 74 -3.055590 5 Li px 75 -2.826071 5 Li py - - Vector 44 Occ=0.000000D+00 E= 6.135117D-03 - MO Center= 5.3D-01, -1.8D+00, 5.2D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.810139 6 Li s 73 -10.709716 5 Li s - 131 -6.166407 7 Li s 103 -3.806029 6 Li px - 127 -3.674246 7 Li s 98 -3.578157 6 Li s - 33 3.432986 2 H s 105 -3.360648 6 Li pz - 69 -3.256052 5 Li s 53 2.916250 4 H s - - Vector 45 Occ=0.000000D+00 E= 1.118392D-02 - MO Center= -4.3D-02, 6.2D-01, 1.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -22.709626 6 Li s 14 20.770435 1 Li s - 98 5.606146 6 Li s 103 4.170607 6 Li px - 105 4.176149 6 Li pz 17 2.718573 1 Li pz - 15 2.494727 1 Li px 33 -2.321093 2 H s - 10 -2.170464 1 Li s 53 -2.132917 4 H s - - Vector 46 Occ=0.000000D+00 E= 1.369709D-02 - MO Center= -9.8D-01, -2.5D+00, -1.0D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.695546 5 Li s 131 -6.398232 7 Li s - 53 3.067164 4 H s 33 -3.047367 2 H s - 105 2.478669 6 Li pz 103 -1.868168 6 Li px - 102 -1.835005 6 Li s 11 -1.720133 1 Li px - 14 1.577455 1 Li s 132 -1.485924 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.737276D-02 - MO Center= -3.3D-01, -1.1D+00, -4.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.467770 1 Li s 131 -10.855907 7 Li s - 53 6.242310 4 H s 33 -4.801582 2 H s - 102 -3.856002 6 Li s 17 3.084355 1 Li pz - 69 -2.899187 5 Li s 132 -2.506147 7 Li px - 10 -2.477734 1 Li s 127 2.297251 7 Li s - - Vector 48 Occ=0.000000D+00 E= 1.766817D-02 - MO Center= -7.9D-01, -7.9D-01, -6.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.868579 1 Li s 73 -13.716748 5 Li s - 131 -9.696797 7 Li s 102 -7.267123 6 Li s - 10 -5.057751 1 Li s 15 3.970754 1 Li px - 16 3.782062 1 Li py 17 3.758916 1 Li pz - 33 3.576387 2 H s 76 -3.439294 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.605872D-02 - MO Center= -1.8D-01, -1.7D+00, -1.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.391481 6 Li s 14 -18.555265 1 Li s - 98 -8.869066 6 Li s 10 6.328861 1 Li s - 73 -5.392909 5 Li s 131 -5.168115 7 Li s - 103 -4.318766 6 Li px 105 -4.317419 6 Li pz - 15 -3.471927 1 Li px 17 -3.423489 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.923193D-02 - MO Center= -6.9D-01, -7.4D-01, -2.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.916705 5 Li s 131 -2.849506 7 Li s - 15 -2.391434 1 Li px 17 2.384816 1 Li pz - 99 -1.975071 6 Li px 134 1.812800 7 Li pz - 74 -1.782286 5 Li px 105 -1.771227 6 Li pz - 103 1.748714 6 Li px 101 1.680000 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.098097D-02 - MO Center= -2.6D-01, -6.1D-01, -4.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.773997 1 Li s 98 4.891551 6 Li s - 73 -4.357649 5 Li s 131 -3.887854 7 Li s - 69 -2.024978 5 Li s 10 -1.913281 1 Li s - 72 -1.788150 5 Li pz 127 -1.742902 7 Li s - 100 1.665511 6 Li py 101 -1.489360 6 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.997665D-02 - MO Center= -2.9D-01, -7.9D-01, -7.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 34.796292 5 Li s 131 -30.368865 7 Li s - 15 -12.296356 1 Li px 17 11.555224 1 Li pz - 14 -6.267695 1 Li s 76 5.009954 5 Li pz - 69 -4.727990 5 Li s 74 -4.745721 5 Li px - 127 4.371270 7 Li s 132 -4.314594 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.098587D-02 - MO Center= -1.1D+00, -2.4D+00, -5.6D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.254673 1 Li s 131 -18.319362 7 Li s - 102 -10.632406 6 Li s 73 -8.784547 5 Li s - 10 -4.593625 1 Li s 17 4.208347 1 Li pz - 134 3.496655 7 Li pz 98 -3.004013 6 Li s - 132 -2.843887 7 Li px 33 2.777790 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.610935D-02 - MO Center= -1.1D+00, -9.3D-01, -1.1D+00, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.719436 1 Li s 131 -10.004902 7 Li s - 73 -9.696609 5 Li s 102 8.363633 6 Li s - 10 -7.186918 1 Li s 98 -3.725414 6 Li s - 127 3.477035 7 Li s 69 3.450230 5 Li s - 16 2.978963 1 Li py 12 -2.873675 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.509144D-02 - MO Center= 1.7D-01, -7.9D-01, -1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.689780 5 Li s 131 -6.206323 7 Li s - 53 5.146983 4 H s 33 -4.791891 2 H s - 69 -4.399575 5 Li s 127 3.564077 7 Li s - 76 1.991973 5 Li pz 72 -1.795008 5 Li pz - 132 -1.684221 7 Li px 15 -1.659441 1 Li px - - Vector 56 Occ=0.000000D+00 E= 5.666996D-02 - MO Center= 1.1D-01, -1.6D+00, 2.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.178137 2 H s 53 8.253124 4 H s - 14 -7.251849 1 Li s 98 -6.750481 6 Li s - 10 5.183109 1 Li s 73 4.854527 5 Li s - 131 4.771974 7 Li s 127 -4.198370 7 Li s - 69 -4.094761 5 Li s 102 -2.357165 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.326515D-02 - MO Center= -9.0D-01, -1.4D+00, -8.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.760873 7 Li s 73 7.443292 5 Li s - 127 5.696036 7 Li s 69 -5.167239 5 Li s - 11 4.293856 1 Li px 13 -3.981206 1 Li pz - 17 3.853032 1 Li pz 15 -3.762320 1 Li px - 130 -2.082425 7 Li pz 70 1.991119 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.671939D-02 - MO Center= -7.3D-01, -1.4D+00, -7.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.373875 6 Li s 53 7.467338 4 H s - 33 7.365556 2 H s 10 -6.681402 1 Li s - 14 -3.102549 1 Li s 13 -2.961118 1 Li pz - 131 -2.767396 7 Li s 69 -2.685010 5 Li s - 11 -2.459256 1 Li px 73 -1.770039 5 Li s - - Vector 59 Occ=0.000000D+00 E= 8.070423D-02 - MO Center= 5.0D-01, 2.8D+00, 5.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.976851 6 Li s 73 -5.984498 5 Li s - 131 -5.417501 7 Li s 150 -4.335555 8 H s - 43 3.958975 3 H s 149 2.441923 8 H s - 105 -2.350843 6 Li pz 42 -2.331919 3 H s - 103 -2.340269 6 Li px 14 -1.962910 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.381704D-02 - MO Center= 1.6D-01, 4.5D-03, 1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.439480 1 Li s 102 -5.882582 6 Li s - 98 -5.480637 6 Li s 10 3.528550 1 Li s - 43 -2.410903 3 H s 150 2.347185 8 H s - 99 2.001274 6 Li px 101 1.903572 6 Li pz - 32 -1.760015 2 H s 52 -1.712005 4 H s - - Vector 61 Occ=0.000000D+00 E= 1.046696D-01 - MO Center= -5.0D-01, -8.9D-01, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.981129 7 Li s 53 -1.924668 4 H s - 33 1.819265 2 H s 73 1.714150 5 Li s - 13 -0.999882 1 Li pz 32 -0.965706 2 H s - 52 0.967006 4 H s 11 0.896057 1 Li px - 17 0.730424 1 Li pz 15 -0.698864 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.203173D-01 - MO Center= -2.0D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.922979 2 H s 14 3.221588 1 Li s - 53 3.070645 4 H s 10 -1.711322 1 Li s - 102 -1.493707 6 Li s 94 -1.172563 6 Li s - 127 -0.931778 7 Li s 69 -0.893739 5 Li s - 43 -0.874075 3 H s 95 0.827584 6 Li px - - Vector 63 Occ=0.000000D+00 E= 1.303542D-01 - MO Center= -5.4D-01, -9.8D-01, -3.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.833294 4 H s 73 -2.007635 5 Li s - 131 1.961473 7 Li s 11 -1.949355 1 Li px - 33 -1.943067 2 H s 13 1.822761 1 Li pz - 127 -1.424532 7 Li s 15 1.314183 1 Li px - 17 -1.258654 1 Li pz 69 1.100311 5 Li s - - Vector 64 Occ=0.000000D+00 E= 1.340890D-01 - MO Center= -5.2D-01, -1.2D+00, -1.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.120852 4 H s 33 -5.460918 2 H s - 73 4.107580 5 Li s 131 -3.920754 7 Li s - 69 -2.231578 5 Li s 127 1.794757 7 Li s - 17 1.691203 1 Li pz 15 -1.545766 1 Li px - 65 -1.134905 5 Li s 68 -1.093820 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.398545D-01 - MO Center= -2.5D-01, -1.1D+00, -7.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.772611 2 H s 98 -2.083942 6 Li s - 10 1.684543 1 Li s 102 -1.368079 6 Li s - 127 -1.270553 7 Li s 14 1.198056 1 Li s - 6 -0.926562 1 Li s 99 0.915076 6 Li px - 53 0.855144 4 H s 69 -0.839313 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.595640D-01 - MO Center= -5.6D-01, -9.1D-01, -5.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.208963 1 Li s 98 -3.224276 6 Li s - 53 2.712739 4 H s 33 2.451019 2 H s - 69 -1.202031 5 Li s 127 -1.093891 7 Li s - 84 1.082934 5 Li dxy 145 1.068292 7 Li dyz - 12 0.930997 1 Li py 94 -0.794224 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.787426D-01 - MO Center= -3.4D-02, -1.0D+00, 1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.113673 2 H s 53 -1.111514 4 H s - 142 1.030427 7 Li dxy 113 0.930453 6 Li dxy - 87 -0.870050 5 Li dyz 116 -0.870070 6 Li dyz - 52 -0.702466 4 H s 32 0.682358 2 H s - 84 -0.642539 5 Li dxy 145 0.597545 7 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.851081D-01 - MO Center= -2.9D-01, -8.2D-01, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.389105 6 Li s 14 -4.709736 1 Li s - 10 2.379597 1 Li s 98 -1.761990 6 Li s - 33 1.066446 2 H s 105 -0.958869 6 Li pz - 103 -0.934492 6 Li px 6 -0.927214 1 Li s - 87 -0.908351 5 Li dyz 15 -0.888614 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.086836D-01 - MO Center= 7.2D-02, -1.3D+00, 3.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.648944 2 H s 69 -3.345732 5 Li s - 53 3.287044 4 H s 127 -3.243917 7 Li s - 10 2.576278 1 Li s 14 2.578552 1 Li s - 73 -1.723409 5 Li s 94 -1.614144 6 Li s - 131 -1.386366 7 Li s 72 -1.257469 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.223748D-01 - MO Center= 3.2D-01, -1.1D+00, 4.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.643361 1 Li s 98 -5.254551 6 Li s - 131 -3.311736 7 Li s 73 -2.843396 5 Li s - 53 2.545360 4 H s 33 1.549871 2 H s - 99 1.242735 6 Li px 101 1.245671 6 Li pz - 115 1.116646 6 Li dyy 127 1.041265 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.238506D-01 - MO Center= -4.0D-01, -1.3D+00, -5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.625204 4 H s 131 -3.096032 7 Li s - 73 2.838742 5 Li s 33 -2.415483 2 H s - 15 -1.749222 1 Li px 17 1.755769 1 Li pz - 7 -1.314778 1 Li px 52 1.129132 4 H s - 84 1.039545 5 Li dxy 145 -1.032400 7 Li dyz - - Vector 72 Occ=0.000000D+00 E= 2.317290D-01 - MO Center= -3.9D-01, -1.3D+00, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.264283 2 H s 53 7.616282 4 H s - 98 -7.241168 6 Li s 14 3.476515 1 Li s - 6 -2.420085 1 Li s 73 -2.084042 5 Li s - 99 1.707472 6 Li px 94 -1.656439 6 Li s - 131 -1.491741 7 Li s 101 1.425755 6 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.446089D-01 - MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.665479 2 H s 32 2.572324 2 H s - 53 -2.498322 4 H s 127 -2.129750 7 Li s - 52 -2.091491 4 H s 69 2.052204 5 Li s - 73 -1.967842 5 Li s 95 1.269414 6 Li px - 124 -1.246931 7 Li px 123 -1.149841 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.488418D-01 - MO Center= -6.4D-01, -1.1D+00, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.430762 7 Li s 69 1.396721 5 Li s - 33 1.337857 2 H s 53 -1.043196 4 H s - 29 0.908946 1 Li dzz 24 -0.896243 1 Li dxx - 128 -0.886095 7 Li px 72 0.869154 5 Li pz - 146 0.733497 7 Li dzz 83 -0.704203 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.635230D-01 - MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.244593 1 Li s 102 -5.018342 6 Li s - 113 1.336029 6 Li dxy 116 1.339665 6 Li dyz - 25 1.249314 1 Li dxy 28 1.245280 1 Li dyz - 131 -1.125069 7 Li s 73 -1.093235 5 Li s - 52 1.061734 4 H s 32 0.949959 2 H s - - Vector 76 Occ=0.000000D+00 E= 2.857305D-01 - MO Center= 5.4D-01, -9.9D-01, 3.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.238769 6 Li s 94 -5.697754 6 Li s - 95 4.077680 6 Li px 97 3.962634 6 Li pz - 52 3.853943 4 H s 53 3.662249 4 H s - 32 3.508013 2 H s 33 3.429179 2 H s - 131 -2.724993 7 Li s 65 -2.613164 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.944621D-01 - MO Center= -2.9D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.264549 1 Li s 102 -9.712448 6 Li s - 10 -6.478238 1 Li s 6 -4.127957 1 Li s - 131 -4.060430 7 Li s 7 -3.673598 1 Li px - 9 -3.609553 1 Li pz 53 2.972270 4 H s - 73 -2.964352 5 Li s 95 -2.902847 6 Li px - - Vector 78 Occ=0.000000D+00 E= 3.083375D-01 - MO Center= -1.7D-01, -1.2D+00, -2.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.019134 5 Li s 33 6.693717 2 H s - 32 5.785935 2 H s 53 -5.802287 4 H s - 131 5.495839 7 Li s 52 -5.339537 4 H s - 97 -3.314953 6 Li pz 124 -3.119729 7 Li px - 68 3.081849 5 Li pz 95 3.077644 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.283630D-01 - MO Center= -7.8D-01, -1.2D+00, -7.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.811536 5 Li s 131 -2.790350 7 Li s - 32 1.658272 2 H s 28 -1.629046 1 Li dyz - 9 -1.614836 1 Li pz 25 1.609439 1 Li dxy - 52 -1.530284 4 H s 69 -1.473304 5 Li s - 7 1.455976 1 Li px 17 1.420894 1 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.404218D-01 - MO Center= -6.0D-01, -1.1D+00, -4.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.170251 6 Li s 131 -4.744171 7 Li s - 73 -4.601113 5 Li s 10 -4.300792 1 Li s - 14 4.176096 1 Li s 123 3.069602 7 Li s - 65 2.984621 5 Li s 26 2.730929 1 Li dxz - 127 2.595572 7 Li s 69 2.424423 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.495676D-01 - MO Center= 1.7D-01, 2.3D+00, 1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.262174 1 Li s 102 -7.871227 6 Li s - 98 2.777315 6 Li s 33 -2.576699 2 H s - 53 -2.462985 4 H s 6 -2.426888 1 Li s - 95 -1.663863 6 Li px 97 -1.583272 6 Li pz - 94 1.533558 6 Li s 73 -1.510507 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.632149D-01 - MO Center= -4.8D-01, -2.4D-01, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.891699 5 Li s 123 1.774179 7 Li s - 53 1.668259 4 H s 33 1.269252 2 H s - 6 1.205990 1 Li s 32 -1.001453 2 H s - 86 -0.930578 5 Li dyy 88 -0.873844 5 Li dzz - 144 -0.817614 7 Li dyy 10 0.791299 1 Li s - - Vector 83 Occ=0.000000D+00 E= 3.797227D-01 - MO Center= -2.2D-01, -5.4D-01, -4.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.209865 5 Li s 131 -10.248138 7 Li s - 15 -3.719272 1 Li px 17 3.516957 1 Li pz - 123 3.026920 7 Li s 65 -2.908403 5 Li s - 33 2.796007 2 H s 53 -2.594163 4 H s - 76 1.788206 5 Li pz 144 -1.713479 7 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.845953D-01 - MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.487851 1 Li s 131 -5.381611 7 Li s - 73 -3.563557 5 Li s 94 -2.659347 6 Li s - 98 -1.981657 6 Li s 117 1.525361 6 Li dzz - 112 1.484304 6 Li dxx 115 1.439251 6 Li dyy - 123 1.435514 7 Li s 102 -1.414025 6 Li s - - Vector 85 Occ=0.000000D+00 E= 3.877394D-01 - MO Center= -1.7D-01, -9.7D-01, -5.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.327202 7 Li s 53 2.259114 4 H s - 33 -1.402878 2 H s 73 -1.045888 5 Li s - 14 -1.015435 1 Li s 117 -0.840989 6 Li dzz - 88 -0.716060 5 Li dzz 66 0.655985 5 Li px - 141 0.648730 7 Li dxx 15 0.630778 1 Li px - - Vector 86 Occ=0.000000D+00 E= 3.924430D-01 - MO Center= -5.2D-02, -8.7D-01, -5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.935020 6 Li s 33 -2.604804 2 H s - 14 -2.294678 1 Li s 53 -2.029878 4 H s - 94 -1.825091 6 Li s 112 1.642750 6 Li dxx - 73 -1.609453 5 Li s 115 1.598008 6 Li dyy - 117 1.461486 6 Li dzz 9 -1.083083 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.961531D-01 - MO Center= 4.5D-01, -1.3D-01, -4.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.594188 1 Li s 131 -1.665087 7 Li s - 53 1.452763 4 H s 98 -1.378719 6 Li s - 94 -1.350145 6 Li s 73 -1.256645 5 Li s - 33 1.241609 2 H s 96 1.030861 6 Li py - 92 -0.785761 6 Li py 66 -0.658973 5 Li px - - Vector 88 Occ=0.000000D+00 E= 3.979420D-01 - MO Center= -6.2D-01, -6.3D-01, 1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.372811 1 Li s 126 -1.105186 7 Li pz - 33 0.903588 2 H s 102 -0.859535 6 Li s - 95 -0.719264 6 Li px 97 0.715955 6 Li pz - 66 0.638256 5 Li px 125 0.626102 7 Li py - 121 -0.602147 7 Li py 28 -0.596993 1 Li dyz - - Vector 89 Occ=0.000000D+00 E= 4.043700D-01 - MO Center= 3.1D-02, -1.2D+00, -1.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.833319 1 Li s 102 -2.963020 6 Li s - 6 -2.176230 1 Li s 33 -1.990291 2 H s - 53 -1.933670 4 H s 98 1.697409 6 Li s - 26 -1.619560 1 Li dxz 97 -1.583594 6 Li pz - 10 -1.556197 1 Li s 95 -1.507821 6 Li px - - Vector 90 Occ=0.000000D+00 E= 4.200014D-01 - MO Center= -9.4D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.180155 4 H s 33 2.098994 2 H s - 52 -1.979859 4 H s 97 -1.899637 6 Li pz - 32 1.685467 2 H s 7 -1.489381 1 Li px - 95 1.456509 6 Li px 126 1.463229 7 Li pz - 66 -1.405139 5 Li px 146 -1.339053 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.262614D-01 - MO Center= 2.6D-01, -1.3D+00, -4.8D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.343783 1 Li dxz 95 2.670598 6 Li px - 9 2.368750 1 Li pz 6 2.312869 1 Li s - 114 -2.181557 6 Li dxz 97 2.082991 6 Li pz - 102 -2.087110 6 Li s 112 -1.987710 6 Li dxx - 7 1.956767 1 Li px 117 -1.675920 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.424678D-01 - MO Center= -8.9D-01, -1.8D+00, -8.9D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.530048 1 Li s 131 -1.816307 7 Li s - 8 -1.798005 1 Li py 73 -1.681041 5 Li s - 26 1.340403 1 Li dxz 4 1.213223 1 Li py - 12 1.170779 1 Li py 9 1.010162 1 Li pz - 32 -0.981621 2 H s 33 -0.977384 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.628154D-01 - MO Center= 5.7D-01, 3.6D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.842715 5 Li s 127 -0.750946 7 Li s - 67 -0.487354 5 Li py 52 -0.434349 4 H s - 53 -0.414077 4 H s 154 -0.403646 8 H px - 156 0.401313 8 H pz 47 -0.394123 3 H px - 49 0.390568 3 H pz 128 -0.364944 7 Li px - - Vector 94 Occ=0.000000D+00 E= 4.642616D-01 - MO Center= -3.5D-01, -1.4D+00, -5.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.606205 2 H s 52 4.896345 4 H s - 33 4.573124 2 H s 53 4.051416 4 H s - 98 -3.440862 6 Li s 68 -2.895218 5 Li pz - 124 -2.578695 7 Li px 88 -2.516203 5 Li dzz - 26 -2.381866 1 Li dxz 102 2.273682 6 Li s - - Vector 95 Occ=0.000000D+00 E= 4.731785D-01 - MO Center= -2.9D-01, -1.6D+00, -7.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.322571 4 H s 7 -5.086763 1 Li px - 32 -4.854378 2 H s 9 3.999225 1 Li pz - 11 2.310180 1 Li px 95 -2.180011 6 Li px - 13 -2.014641 1 Li pz 24 -1.863957 1 Li dxx - 127 1.865801 7 Li s 73 1.845011 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.757506D-01 - MO Center= -6.8D-01, -8.4D-01, -2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.175352 1 Li dzz 24 3.844821 1 Li dxx - 9 3.066678 1 Li pz 6 -2.597305 1 Li s - 10 -2.454750 1 Li s 32 -2.402953 2 H s - 97 2.350045 6 Li pz 27 2.201854 1 Li dyy - 98 2.071391 6 Li s 114 -1.913973 6 Li dxz - - Vector 97 Occ=0.000000D+00 E= 5.018760D-01 - MO Center= -1.4D-01, -1.1D+00, 5.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 2.364275 7 Li dxx 124 2.337190 7 Li px - 123 -2.310739 7 Li s 65 2.244397 5 Li s - 88 -2.099853 5 Li dzz 68 -2.000509 5 Li pz - 73 1.850732 5 Li s 131 -1.740945 7 Li s - 32 -1.727335 2 H s 146 1.580218 7 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782332D+00 - MO Center= -3.0D+00, -7.1D-01, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586871 7 Li s 119 0.437560 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781848D+00 - MO Center= 1.5D+00, -7.0D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586846 5 Li s 61 0.437596 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771653D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587229 6 Li s 90 0.435246 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750975D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587341 1 Li s 2 0.433492 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.480205D-01 - MO Center= 6.6D-01, 4.0D+00, 6.8D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246897 3 H s 148 0.246713 8 H s - 42 0.190296 3 H s 149 0.186986 8 H s - 40 0.182170 3 H s 147 0.182006 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.902051D-01 - MO Center= 1.2D-01, -1.4D+00, -7.3D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.313837 4 H s 32 0.290733 2 H s - 94 0.182114 6 Li s 6 0.176215 1 Li s - 51 0.176054 4 H s 31 0.161793 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.626857D-01 - MO Center= -4.1D-02, -1.4D+00, 8.8D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350936 2 H s 52 -0.326813 4 H s - 31 0.193967 2 H s 51 -0.182697 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.587323D-01 - MO Center= -2.0D-01, -4.1D-01, -1.8D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.516893 5 Li s 65 0.472106 5 Li s - 127 0.380280 7 Li s 123 0.352497 7 Li s - 102 -0.226578 6 Li s 53 -0.220402 4 H s - 68 -0.206879 5 Li pz 73 0.169744 5 Li s - 98 -0.167815 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.553473D-01 - MO Center= -1.7D+00, -3.7D-01, -1.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.586002 7 Li s 73 0.561623 5 Li s - 127 -0.484669 7 Li s 123 -0.471773 7 Li s - 69 0.369500 5 Li s 65 0.352459 5 Li s - 33 0.257368 2 H s 124 0.227751 7 Li px - 15 -0.209852 1 Li px 53 -0.210562 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.458826D-01 - MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.675636 6 Li s 102 0.416918 6 Li s - 94 0.319276 6 Li s 14 -0.231659 1 Li s - 6 -0.191999 1 Li s 10 -0.183116 1 Li s - 99 0.162103 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.284167D-01 - MO Center= -6.0D-01, -2.5D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.958989 1 Li s 10 0.682457 1 Li s - 102 -0.323965 6 Li s 33 -0.283505 2 H s - 53 -0.280871 4 H s 73 -0.271752 5 Li s - 131 -0.271916 7 Li s 98 0.231019 6 Li s - 6 0.180935 1 Li s 100 -0.164037 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.185306D-01 - MO Center= -5.4D-01, -7.2D-01, -7.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.461373 1 Li s 14 0.324601 1 Li s - 100 0.229087 6 Li py 70 -0.214947 5 Li px - 130 -0.194974 7 Li pz 131 -0.165755 7 Li s - 73 -0.161814 5 Li s 99 0.162144 6 Li px - 101 0.161433 6 Li pz 71 0.156857 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.086037D-01 - MO Center= -5.9D-02, -7.1D-01, -7.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.106358 7 Li s 73 1.092546 5 Li s - 53 -0.659227 4 H s 33 0.628663 2 H s - 17 0.473542 1 Li pz 15 -0.454422 1 Li px - 101 -0.387658 6 Li pz 99 0.372434 6 Li px - 72 0.251578 5 Li pz 128 -0.231149 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.020346D-01 - MO Center= -3.8D-01, -1.3D+00, -3.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.432951 5 Li py 129 -0.423048 7 Li py - 99 -0.256145 6 Li px 101 0.241957 6 Li pz - 70 -0.212264 5 Li px 130 0.211608 7 Li pz - 33 -0.157673 2 H s - - Vector 15 Occ=0.000000D+00 E=-9.393242D-02 - MO Center= 5.6D-01, -6.0D-01, 6.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.201400 6 Li s 14 -1.742095 1 Li s - 43 -0.855108 3 H s 100 0.826724 6 Li py - 150 0.736931 8 H s 98 -0.454712 6 Li s - 103 -0.351999 6 Li px 105 -0.334421 6 Li pz - 12 -0.322572 1 Li py 17 -0.309338 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.865034D-02 - MO Center= -1.9D-01, -6.0D-01, -8.6D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.804275 6 Li s 14 -1.323272 1 Li s - 33 -0.857141 2 H s 53 -0.807441 4 H s - 72 0.503426 5 Li pz 128 0.495993 7 Li px - 69 0.475708 5 Li s 127 0.477213 7 Li s - 12 -0.427456 1 Li py 103 -0.423662 6 Li px - - Vector 17 Occ=0.000000D+00 E=-7.556137D-02 - MO Center= 4.1D-01, -1.1D+00, 3.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.262135 5 Li s 53 -1.240594 4 H s - 33 1.222328 2 H s 131 -0.992989 7 Li s - 101 -0.846894 6 Li pz 99 0.828484 6 Li px - 70 -0.451516 5 Li px 130 0.436144 7 Li pz - 76 0.371871 5 Li pz 74 -0.358517 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.450039D-02 - MO Center= 2.2D-01, -6.3D-01, 2.8D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.852644 6 Li s 73 -2.345388 5 Li s - 131 -2.253532 7 Li s 150 1.055695 8 H s - 43 -0.970984 3 H s 69 -0.794430 5 Li s - 127 -0.724143 7 Li s 14 0.701492 1 Li s - 104 0.649509 6 Li py 76 -0.631277 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-6.958933D-02 - MO Center= 1.6D+00, 6.8D-01, 1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.126674 1 Li s 102 -6.898170 6 Li s - 103 0.949059 6 Li px 150 -0.942272 8 H s - 105 0.927528 6 Li pz 98 0.817385 6 Li s - 73 -0.798748 5 Li s 10 0.756893 1 Li s - 15 0.745172 1 Li px 43 0.700670 3 H s - - Vector 20 Occ=0.000000D+00 E=-6.607793D-02 - MO Center= -7.8D-01, -1.2D+00, -8.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.201273 6 Li s 14 -4.028644 1 Li s - 15 -1.301487 1 Li px 17 -1.270972 1 Li pz - 73 -1.171400 5 Li s 131 -0.933543 7 Li s - 43 -0.858860 3 H s 13 -0.697554 1 Li pz - 11 -0.672295 1 Li px 150 0.647315 8 H s - - Vector 21 Occ=0.000000D+00 E=-6.369629D-02 - MO Center= 1.2D-01, -4.8D-01, -2.7D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.522945 6 Li s 73 -4.498216 5 Li s - 14 4.434509 1 Li s 131 -4.245077 7 Li s - 98 2.001337 6 Li s 33 -1.510179 2 H s - 53 -1.489104 4 H s 43 -1.373780 3 H s - 76 -1.009637 5 Li pz 150 0.969285 8 H s - - Vector 22 Occ=0.000000D+00 E=-5.862252D-02 - MO Center= 5.0D-01, 7.5D-02, 4.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.104717 7 Li s 73 2.983507 5 Li s - 105 1.628998 6 Li pz 103 -1.485848 6 Li px - 132 -1.256417 7 Li px 76 1.228643 5 Li pz - 101 1.188797 6 Li pz 99 -1.134754 6 Li px - 15 0.854184 1 Li px 17 -0.857981 1 Li pz - - Vector 23 Occ=0.000000D+00 E=-5.362428D-02 - MO Center= -1.0D+00, -9.6D-01, -1.0D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.391089 1 Li s 102 -1.779354 6 Li s - 10 0.952865 1 Li s 98 0.762057 6 Li s - 103 0.627309 6 Li px 74 0.609735 5 Li px - 134 0.607329 7 Li pz 69 -0.506025 5 Li s - 105 0.486437 6 Li pz 15 -0.481193 1 Li px - - Vector 24 Occ=0.000000D+00 E=-5.117015D-02 - MO Center= 2.3D+00, -4.8D-01, 2.2D+00, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.188903 6 Li s 14 -14.794805 1 Li s - 103 -3.558079 6 Li px 10 -3.365456 1 Li s - 105 -3.379067 6 Li pz 98 3.276440 6 Li s - 17 -2.312366 1 Li pz 15 -2.234386 1 Li px - 43 -1.803588 3 H s 150 1.786080 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.959427D-02 - MO Center= -1.5D+00, 1.2D-01, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.081956 5 Li s 131 -1.570166 7 Li s - 76 1.341977 5 Li pz 132 -1.205084 7 Li px - 103 -0.985539 6 Li px 105 0.876024 6 Li pz - 69 0.837210 5 Li s 72 0.831982 5 Li pz - 14 -0.792091 1 Li s 128 -0.795586 7 Li px - - Vector 26 Occ=0.000000D+00 E=-4.741044D-02 - MO Center= -1.7D+00, -2.2D+00, -2.0D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.282460 1 Li s 102 -4.081125 6 Li s - 131 -3.404106 7 Li s 73 -2.986196 5 Li s - 10 2.700779 1 Li s 16 1.702447 1 Li py - 17 1.415619 1 Li pz 134 1.197273 7 Li pz - 74 1.175022 5 Li px 15 1.011371 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.563332D-02 - MO Center= -1.1D+00, -2.4D+00, -8.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.456006 1 Li px 105 1.345379 6 Li pz - 17 -1.150383 1 Li pz 102 -1.023384 6 Li s - 103 -0.987543 6 Li px 14 0.971681 1 Li s - 75 -0.656791 5 Li py 133 0.578381 7 Li py - 127 -0.416211 7 Li s 69 0.390270 5 Li s - - Vector 28 Occ=0.000000D+00 E=-4.279989D-02 - MO Center= 4.8D-01, -1.4D+00, 7.3D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.060707 1 Li px 17 -1.969009 1 Li pz - 105 1.845118 6 Li pz 103 -1.800347 6 Li px - 131 -1.170234 7 Li s 132 -1.064635 7 Li px - 133 -0.996612 7 Li py 75 0.988682 5 Li py - 76 0.939425 5 Li pz 14 0.689075 1 Li s - - Vector 29 Occ=0.000000D+00 E=-3.802798D-02 - MO Center= -6.2D-02, -8.8D-01, -3.5D-02, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.684094 1 Li s 102 -8.646562 6 Li s - 131 -8.640092 7 Li s 73 -8.101714 5 Li s - 16 4.585363 1 Li py 17 2.210036 1 Li pz - 15 1.871573 1 Li px 104 1.805860 6 Li py - 103 1.682053 6 Li px 105 1.593974 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.754557D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.983914 6 Li s 131 -8.286556 7 Li s - 73 -7.645088 5 Li s 14 6.289759 1 Li s - 16 2.980419 1 Li py 132 -2.201844 7 Li px - 76 -2.175125 5 Li pz 105 -1.495976 6 Li pz - 103 -1.405327 6 Li px 104 -1.381153 6 Li py - - Vector 31 Occ=0.000000D+00 E=-3.210584D-02 - MO Center= -9.6D-02, -1.3D+00, 1.4D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.719392 1 Li s 73 -16.172993 5 Li s - 131 -15.722347 7 Li s 102 -11.327432 6 Li s - 15 5.470886 1 Li px 17 5.167144 1 Li pz - 76 -4.422308 5 Li pz 132 -4.429679 7 Li px - 10 3.637867 1 Li s 104 2.786684 6 Li py - - Vector 32 Occ=0.000000D+00 E=-2.896471D-02 - MO Center= -3.2D-01, -2.7D+00, -6.8D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 48.774456 5 Li s 131 -45.863037 7 Li s - 15 -19.928905 1 Li px 17 19.459175 1 Li pz - 74 -6.940035 5 Li px 134 6.290869 7 Li pz - 76 5.960692 5 Li pz 132 -5.689413 7 Li px - 75 -5.351836 5 Li py 14 -5.126594 1 Li s - - Vector 33 Occ=0.000000D+00 E=-2.865362D-02 - MO Center= -1.5D+00, -1.4D+00, -1.1D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.986455 1 Li s 102 -23.039276 6 Li s - 131 -11.470921 7 Li s 73 -7.157807 5 Li s - 17 4.110634 1 Li pz 105 4.079287 6 Li pz - 10 3.723380 1 Li s 103 3.678630 6 Li px - 16 2.822591 1 Li py 134 2.646289 7 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.667604D-02 - MO Center= 8.1D-01, -4.2D-01, -6.6D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.083999 5 Li s 14 -7.155611 1 Li s - 15 -6.530185 1 Li px 17 6.155952 1 Li pz - 131 -6.142632 7 Li s 74 -4.930469 5 Li px - 105 -4.450644 6 Li pz 103 3.673464 6 Li px - 134 3.309607 7 Li pz 102 2.086074 6 Li s - - Vector 35 Occ=0.000000D+00 E=-2.658404D-02 - MO Center= -1.1D+00, 1.7D-01, 9.5D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.108296 1 Li s 131 -15.548223 7 Li s - 102 -13.914341 6 Li s 73 -5.069633 5 Li s - 134 4.827340 7 Li pz 17 4.431972 1 Li pz - 10 -3.781969 1 Li s 103 3.037048 6 Li px - 16 2.953284 1 Li py 69 2.376435 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.510476D-02 - MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 45.322524 6 Li s 14 -15.804136 1 Li s - 73 -15.723578 5 Li s 131 -13.983948 7 Li s - 105 -7.326194 6 Li pz 103 -6.973690 6 Li px - 17 -6.157361 1 Li pz 15 -6.121780 1 Li px - 76 -3.605264 5 Li pz 98 3.186921 6 Li s - - Vector 37 Occ=0.000000D+00 E=-2.385676D-02 - MO Center= -1.4D+00, -3.8D-01, -1.9D+00, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -16.024543 7 Li s 73 15.689457 5 Li s - 76 5.071560 5 Li pz 132 -4.974808 7 Li px - 103 -3.555610 6 Li px 105 2.984315 6 Li pz - 53 2.915072 4 H s 33 -2.790055 2 H s - 15 -2.284355 1 Li px 13 1.692738 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.260360D-02 - MO Center= 2.2D+00, -8.2D-01, 2.0D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.511231 1 Li s 73 -9.929014 5 Li s - 102 9.297045 6 Li s 131 -9.094617 7 Li s - 98 -8.069493 6 Li s 10 6.074763 1 Li s - 103 -2.988843 6 Li px 105 -2.990202 6 Li pz - 99 2.955712 6 Li px 101 2.740006 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.566642D-02 - MO Center= -1.8D+00, -6.9D-01, -1.9D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.978580 1 Li s 73 -21.685647 5 Li s - 131 -21.140476 7 Li s 102 6.717135 6 Li s - 16 5.829295 1 Li py 10 -4.615791 1 Li s - 76 -4.246595 5 Li pz 132 -4.187727 7 Li px - 74 4.140401 5 Li px 134 4.010587 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.499716D-02 - MO Center= -3.0D-01, 4.5D-01, -3.3D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.428840 5 Li s 131 -20.520914 7 Li s - 17 9.799632 1 Li pz 15 -9.586608 1 Li px - 69 -5.683690 5 Li s 127 5.605641 7 Li s - 13 -4.235663 1 Li pz 134 4.078860 7 Li pz - 11 4.053594 1 Li px 74 -4.035149 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.133290D-02 - MO Center= 9.7D-02, 5.4D-01, 1.4D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.168280 1 Li s 98 -6.303187 6 Li s - 10 6.092224 1 Li s 102 -5.293888 6 Li s - 131 -3.265506 7 Li s 73 -2.543839 5 Li s - 16 2.452447 1 Li py 11 2.081840 1 Li px - 13 1.966309 1 Li pz 99 1.903357 6 Li px - - Vector 42 Occ=0.000000D+00 E=-1.551912D-03 - MO Center= -4.0D-02, -1.8D+00, -3.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.046292 1 Li s 131 -5.032020 7 Li s - 73 -4.013390 5 Li s 102 3.576317 6 Li s - 53 1.531713 4 H s 132 -1.223081 7 Li px - 76 -1.195409 5 Li pz 33 0.900045 2 H s - 10 -0.836072 1 Li s 12 0.831160 1 Li py - - Vector 43 Occ=0.000000D+00 E= 3.479809D-03 - MO Center= 1.2D+00, 2.0D-01, 5.6D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.311629 6 Li s 14 -23.209896 1 Li s - 103 -4.918103 6 Li px 105 -4.621505 6 Li pz - 69 -4.416491 5 Li s 15 -4.210626 1 Li px - 131 -4.097263 7 Li s 73 3.998491 5 Li s - 53 3.642059 4 H s 127 -3.496842 7 Li s - - Vector 44 Occ=0.000000D+00 E= 4.973155D-03 - MO Center= -2.8D-01, -2.5D+00, -2.4D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.820073 5 Li s 131 -25.222627 7 Li s - 17 12.766314 1 Li pz 15 -11.771054 1 Li px - 33 -5.529448 2 H s 53 4.989431 4 H s - 102 -4.652946 6 Li s 74 -3.602398 5 Li px - 134 3.616553 7 Li pz 133 3.146763 7 Li py - - Vector 45 Occ=0.000000D+00 E= 7.464503D-03 - MO Center= -1.5D+00, -5.7D-01, -3.1D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.208286 1 Li s 102 -9.743198 6 Li s - 73 -4.256382 5 Li s 15 3.001389 1 Li px - 10 -2.393018 1 Li s 103 2.168082 6 Li px - 69 2.034992 5 Li s 131 2.029434 7 Li s - 128 1.899835 7 Li px 33 1.586278 2 H s - - Vector 46 Occ=0.000000D+00 E= 7.696280D-03 - MO Center= -8.1D-01, -2.2D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.360717 1 Li s 102 -7.294844 6 Li s - 131 -3.901286 7 Li s 73 3.726183 5 Li s - 105 2.957367 6 Li pz 33 -2.428134 2 H s - 53 2.266528 4 H s 127 1.985123 7 Li s - 15 1.834590 1 Li px 11 -1.403167 1 Li px - - Vector 47 Occ=0.000000D+00 E= 1.557329D-02 - MO Center= -7.8D-01, -3.1D-01, -6.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.913392 7 Li s 73 11.785237 5 Li s - 17 3.553401 1 Li pz 53 3.419138 4 H s - 15 -3.201557 1 Li px 33 -3.056537 2 H s - 132 -2.276786 7 Li px 134 2.141943 7 Li pz - 76 2.080465 5 Li pz 74 -1.932597 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.758392D-02 - MO Center= 6.0D-01, -1.5D+00, 6.5D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.970007 6 Li s 73 -18.109676 5 Li s - 131 -18.097471 7 Li s 14 13.970058 1 Li s - 98 -7.615623 6 Li s 76 -4.472611 5 Li pz - 132 -4.393658 7 Li px 105 -3.306997 6 Li pz - 103 -3.231445 6 Li px 16 3.063027 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.370284D-02 - MO Center= -9.8D-01, -1.3D+00, -8.7D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.441621 1 Li s 102 -30.503627 6 Li s - 17 5.725602 1 Li pz 15 5.295110 1 Li px - 103 5.145612 6 Li px 10 -4.970280 1 Li s - 98 4.968166 6 Li s 105 4.967108 6 Li pz - 16 3.192829 1 Li py 131 -1.942686 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.903357D-02 - MO Center= -1.1D+00, -9.1D-01, -6.3D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.699311 7 Li s 73 22.548994 5 Li s - 17 10.553349 1 Li pz 15 -10.204392 1 Li px - 53 -4.671358 4 H s 134 4.460630 7 Li pz - 33 4.199647 2 H s 74 -3.998878 5 Li px - 133 2.584018 7 Li py 14 2.554980 1 Li s - - Vector 51 Occ=0.000000D+00 E= 2.985795D-02 - MO Center= -2.1D-01, -8.3D-01, -7.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -27.500903 5 Li s 14 26.136541 1 Li s - 131 9.950665 7 Li s 15 8.141215 1 Li px - 102 -7.944250 6 Li s 17 -4.569392 1 Li pz - 127 -4.547076 7 Li s 76 -4.108029 5 Li pz - 74 3.876598 5 Li px 98 3.868422 6 Li s - - Vector 52 Occ=0.000000D+00 E= 3.017883D-02 - MO Center= -1.9D-01, -9.1D-01, -8.1D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 25.197959 7 Li s 14 -15.270887 1 Li s - 73 -15.006577 5 Li s 17 -7.121009 1 Li pz - 15 5.037527 1 Li px 69 4.711584 5 Li s - 102 4.688784 6 Li s 132 4.321698 7 Li px - 105 -3.807858 6 Li pz 76 -3.093303 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 3.392523D-02 - MO Center= -2.3D-01, -2.2D+00, 4.9D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.547522 1 Li s 102 -14.999304 6 Li s - 131 -12.131231 7 Li s 73 -8.128088 5 Li s - 33 4.492939 2 H s 98 -4.015581 6 Li s - 17 3.648857 1 Li pz 53 3.636616 4 H s - 134 2.490445 7 Li pz 105 2.433468 6 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.903982D-02 - MO Center= -7.2D-01, -1.3D+00, -6.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.161736 1 Li s 131 -12.378128 7 Li s - 73 -12.298300 5 Li s 10 -10.376925 1 Li s - 33 -5.654563 2 H s 53 -5.285079 4 H s - 127 5.094693 7 Li s 69 5.052752 5 Li s - 98 4.054361 6 Li s 16 2.875401 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.621968D-02 - MO Center= -7.5D-01, -1.3D+00, -7.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.434604 1 Li s 98 -7.275831 6 Li s - 131 -6.989842 7 Li s 73 -5.887473 5 Li s - 53 5.352692 4 H s 33 5.036468 2 H s - 102 3.006432 6 Li s 16 2.632820 1 Li py - 101 1.972233 6 Li pz 99 1.902010 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.330841D-02 - MO Center= -4.1D-02, -6.3D-01, -1.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.867156 5 Li s 131 -6.621661 7 Li s - 33 -5.447324 2 H s 69 -4.952765 5 Li s - 127 4.645757 7 Li s 53 4.471528 4 H s - 17 2.154205 1 Li pz 15 -2.115131 1 Li px - 74 -1.785697 5 Li px 72 -1.766347 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.521498D-02 - MO Center= -4.3D-01, -7.6D-01, -5.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.695601 1 Li s 53 -6.439855 4 H s - 33 -6.164778 2 H s 14 -2.648923 1 Li s - 102 2.555660 6 Li s 11 2.074853 1 Li px - 13 1.953479 1 Li pz 94 1.632935 6 Li s - 150 -1.274161 8 H s 12 1.232223 1 Li py - - Vector 58 Occ=0.000000D+00 E= 8.089173D-02 - MO Center= 2.7D-01, 1.9D+00, 2.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.628695 6 Li s 73 -7.458955 5 Li s - 53 5.250754 4 H s 33 5.119444 2 H s - 131 -4.814363 7 Li s 150 -4.231325 8 H s - 43 3.837629 3 H s 127 -3.477615 7 Li s - 14 -3.377659 1 Li s 103 -2.948712 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.173256D-02 - MO Center= -5.2D-01, -1.4D+00, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.210222 7 Li s 69 5.087853 5 Li s - 73 -4.793947 5 Li s 13 4.162253 1 Li pz - 127 -4.155092 7 Li s 11 -3.518943 1 Li px - 15 3.383307 1 Li px 102 -3.215300 6 Li s - 17 -3.097287 1 Li pz 70 -1.747585 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.088538D-02 - MO Center= 8.5D-02, 9.0D-02, 4.4D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.983186 1 Li s 102 -6.545899 6 Li s - 98 -5.565906 6 Li s 10 3.008713 1 Li s - 43 -2.583532 3 H s 150 2.510077 8 H s - 33 2.495070 2 H s 53 2.470577 4 H s - 131 -2.004185 7 Li s 73 -1.883426 5 Li s - - Vector 61 Occ=0.000000D+00 E= 1.060200D-01 - MO Center= -5.4D-01, -8.7D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.694401 2 H s 53 -2.689463 4 H s - 13 -1.030512 1 Li pz 11 0.884769 1 Li px - 32 -0.830986 2 H s 52 0.796567 4 H s - 143 -0.518351 7 Li dxz 83 0.512840 5 Li dxx - 85 0.500287 5 Li dxz 146 -0.498787 7 Li dzz - - Vector 62 Occ=0.000000D+00 E= 1.208051D-01 - MO Center= -1.5D-01, -1.2D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.634013 2 H s 10 3.381118 1 Li s - 53 -2.815959 4 H s 13 1.258868 1 Li pz - 94 1.236532 6 Li s 11 0.929595 1 Li px - 95 -0.817421 6 Li px 102 -0.810161 6 Li s - 98 -0.771510 6 Li s 101 0.752664 6 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.270354D-01 - MO Center= -8.0D-01, -8.5D-01, -5.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.276518 5 Li s 131 -3.129537 7 Li s - 127 2.448426 7 Li s 69 -2.304194 5 Li s - 11 2.270668 1 Li px 13 -2.075144 1 Li pz - 15 -1.724450 1 Li px 17 1.702446 1 Li pz - 143 0.896602 7 Li dxz 85 -0.834497 5 Li dxz - - Vector 64 Occ=0.000000D+00 E= 1.321906D-01 - MO Center= -4.6D-01, -1.2D+00, -3.7D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.689448 4 H s 33 -5.127226 2 H s - 73 2.002431 5 Li s 131 -1.883690 7 Li s - 69 -1.133542 5 Li s 65 -0.897870 5 Li s - 95 -0.859084 6 Li px 97 0.837248 6 Li pz - 68 -0.833078 5 Li pz 144 0.825905 7 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.338572D-01 - MO Center= -2.9D-01, -1.0D+00, -6.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.979406 1 Li s 98 -2.796853 6 Li s - 33 2.310025 2 H s 14 1.692734 1 Li s - 102 -1.634598 6 Li s 127 -1.559348 7 Li s - 69 -1.406685 5 Li s 53 1.177552 4 H s - 99 1.123923 6 Li px 101 0.988383 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.496602D-01 - MO Center= -5.8D-01, -8.8D-01, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.584703 6 Li s 53 3.419585 4 H s - 33 2.987547 2 H s 10 2.873374 1 Li s - 69 -1.236533 5 Li s 84 1.111772 5 Li dxy - 127 -1.102268 7 Li s 145 1.107476 7 Li dyz - 12 0.949200 1 Li py 94 -0.925851 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.735726D-01 - MO Center= -7.6D-02, -1.1D+00, 1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.489398 4 H s 33 1.468820 2 H s - 131 1.193608 7 Li s 142 1.120213 7 Li dxy - 52 -1.104929 4 H s 32 1.064434 2 H s - 73 -1.040767 5 Li s 113 0.940995 6 Li dxy - 87 -0.920169 5 Li dyz 116 -0.816182 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.777885D-01 - MO Center= -2.4D-01, -8.0D-01, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.924329 6 Li s 14 -3.038281 1 Li s - 10 2.069775 1 Li s 98 -1.639415 6 Li s - 73 -1.079736 5 Li s 87 -1.026474 5 Li dyz - 105 -0.894158 6 Li pz 103 -0.843279 6 Li px - 142 -0.739820 7 Li dxy 17 -0.725516 1 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.067275D-01 - MO Center= -8.2D-03, -1.2D+00, -1.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.193711 5 Li s 127 -3.194713 7 Li s - 10 2.980871 1 Li s 33 2.576910 2 H s - 53 2.317180 4 H s 14 1.831659 1 Li s - 72 -1.232774 5 Li pz 128 -1.230518 7 Li px - 114 1.222727 6 Li dxz 94 -1.146651 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.204010D-01 - MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.937886 4 H s 131 -3.847800 7 Li s - 73 3.208598 5 Li s 33 -3.029648 2 H s - 17 1.997819 1 Li pz 15 -1.850132 1 Li px - 7 -1.452476 1 Li px 52 1.393233 4 H s - 9 1.185560 1 Li pz 97 1.045727 6 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.227570D-01 - MO Center= 9.3D-02, -1.1D+00, 1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.626565 1 Li s 98 -3.892571 6 Li s - 73 -2.754487 5 Li s 131 -2.510562 7 Li s - 127 1.492015 7 Li s 69 1.297197 5 Li s - 99 1.008081 6 Li px 115 0.999487 6 Li dyy - 101 0.896982 6 Li pz 128 0.869058 7 Li px - - Vector 72 Occ=0.000000D+00 E= 2.303779D-01 - MO Center= -2.0D-01, -1.5D+00, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.316182 2 H s 53 7.931115 4 H s - 98 -7.938918 6 Li s 14 4.592090 1 Li s - 6 -2.322966 1 Li s 73 -2.160429 5 Li s - 131 -1.898417 7 Li s 94 -1.856230 6 Li s - 99 1.861952 6 Li px 65 -1.617680 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.450491D-01 - MO Center= -1.4D-02, -1.0D+00, 6.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.981113 2 H s 127 -3.044586 7 Li s - 69 2.912588 5 Li s 53 -2.696977 4 H s - 73 -2.651200 5 Li s 131 1.888755 7 Li s - 32 1.813267 2 H s 52 -1.453296 4 H s - 124 -1.200770 7 Li px 72 1.181123 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.555199D-01 - MO Center= -9.3D-01, -1.6D+00, -9.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.527399 2 H s 24 1.469476 1 Li dxx - 29 -1.442652 1 Li dzz 52 -1.258909 4 H s - 7 0.633273 1 Li px 9 -0.510799 1 Li pz - 33 0.478281 2 H s 95 0.467640 6 Li px - 83 0.430696 5 Li dxx 124 -0.417334 7 Li px - - Vector 75 Occ=0.000000D+00 E= 2.652505D-01 - MO Center= -3.6D-01, -1.3D+00, -3.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.584423 1 Li s 102 -4.330656 6 Li s - 53 -1.970671 4 H s 33 -1.856598 2 H s - 116 1.242764 6 Li dyz 113 1.232240 6 Li dxy - 25 1.224029 1 Li dxy 28 1.213668 1 Li dyz - 98 0.978251 6 Li s 27 0.940271 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.753365D-01 - MO Center= 3.9D-01, -9.8D-01, 1.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.362271 6 Li s 94 -5.365588 6 Li s - 52 4.324031 4 H s 53 4.033034 4 H s - 95 3.776845 6 Li px 97 3.794262 6 Li pz - 32 3.681529 2 H s 33 3.580647 2 H s - 65 -2.998233 5 Li s 131 -2.853821 7 Li s - - Vector 77 Occ=0.000000D+00 E= 2.895126D-01 - MO Center= -1.7D-01, -1.1D+00, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.569094 1 Li s 102 -10.918041 6 Li s - 10 -5.869573 1 Li s 131 -4.482013 7 Li s - 6 -4.161506 1 Li s 7 -3.904832 1 Li px - 9 -3.855431 1 Li pz 95 -3.502343 6 Li px - 53 3.467884 4 H s 52 3.226325 4 H s - - Vector 78 Occ=0.000000D+00 E= 2.976239D-01 - MO Center= -4.3D-01, -1.2D+00, -2.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.983087 5 Li s 33 -6.636169 2 H s - 131 -6.662074 7 Li s 32 -5.915386 2 H s - 53 4.891407 4 H s 52 4.792012 4 H s - 14 -3.857965 1 Li s 97 3.318465 6 Li pz - 124 3.285503 7 Li px 123 2.959435 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.300399D-01 - MO Center= -7.7D-01, -7.1D-01, -5.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.093341 6 Li s 131 -5.365629 7 Li s - 73 -4.314106 5 Li s 14 3.488244 1 Li s - 10 -3.317366 1 Li s 123 3.035585 7 Li s - 65 2.655743 5 Li s 26 2.341759 1 Li dxz - 127 1.955525 7 Li s 53 1.659815 4 H s - - Vector 80 Occ=0.000000D+00 E= 3.309151D-01 - MO Center= -7.7D-01, -1.2D+00, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.900079 5 Li s 131 -3.494766 7 Li s - 69 -1.823288 5 Li s 17 1.762015 1 Li pz - 15 -1.699227 1 Li px 127 1.698223 7 Li s - 28 -1.602098 1 Li dyz 25 1.563044 1 Li dxy - 9 -1.518162 1 Li pz 7 1.293661 1 Li px - - Vector 81 Occ=0.000000D+00 E= 3.452627D-01 - MO Center= -1.4D-01, 1.2D+00, -5.1D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.712675 1 Li s 102 -5.636880 6 Li s - 73 -3.174538 5 Li s 6 -2.486160 1 Li s - 98 2.370457 6 Li s 131 -2.372818 7 Li s - 10 -2.278925 1 Li s 33 -2.056627 2 H s - 53 -1.635414 4 H s 69 1.426196 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.525097D-01 - MO Center= -7.4D-02, 1.1D-02, -4.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.794265 6 Li s 10 -2.402037 1 Li s - 53 -1.493724 4 H s 73 -1.493527 5 Li s - 33 -1.405765 2 H s 6 -1.259249 1 Li s - 131 -1.234508 7 Li s 26 1.206309 1 Li dxz - 69 0.918236 5 Li s 27 0.899377 1 Li dyy - - Vector 83 Occ=0.000000D+00 E= 3.575712D-01 - MO Center= -4.0D-01, -3.8D-01, -3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.155466 7 Li s 73 10.988608 5 Li s - 17 3.861896 1 Li pz 15 -3.776157 1 Li px - 53 -3.779358 4 H s 33 3.743806 2 H s - 123 2.288281 7 Li s 52 -2.243952 4 H s - 32 2.211689 2 H s 65 -2.096364 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.648552D-01 - MO Center= -6.0D-01, -8.9D-01, -7.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.043196 5 Li py 131 1.035353 7 Li s - 73 -1.020398 5 Li s 125 -1.021013 7 Li py - 63 -0.805369 5 Li py 71 -0.797497 5 Li py - 32 -0.787891 2 H s 66 -0.771895 5 Li px - 121 0.767674 7 Li py 129 0.768525 7 Li py - - Vector 85 Occ=0.000000D+00 E= 3.698992D-01 - MO Center= -3.8D-01, -2.6D-01, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.014677 1 Li s 102 -4.160002 6 Li s - 73 -3.092494 5 Li s 33 -2.809474 2 H s - 131 -2.794019 7 Li s 53 -2.524295 4 H s - 6 -1.486668 1 Li s 69 1.317834 5 Li s - 112 1.250337 6 Li dxx 127 1.211171 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.768847D-01 - MO Center= -5.8D-01, -9.3D-01, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.134314 1 Li s 73 -2.569834 5 Li s - 98 -2.481207 6 Li s 131 -2.321608 7 Li s - 53 2.160666 4 H s 102 -2.089815 6 Li s - 33 2.006874 2 H s 94 -1.625816 6 Li s - 10 1.428524 1 Li s 32 1.119678 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.857889D-01 - MO Center= -4.7D-01, -9.6D-01, 5.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.718162 4 H s 14 -2.403721 1 Li s - 131 2.042770 7 Li s 73 1.916288 5 Li s - 102 -1.786942 6 Li s 117 -1.488350 6 Li dzz - 33 -1.433273 2 H s 94 1.396829 6 Li s - 11 -1.078655 1 Li px 98 1.016084 6 Li s - - Vector 88 Occ=0.000000D+00 E= 3.866257D-01 - MO Center= 5.3D-01, -7.9D-01, -8.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.443315 6 Li s 131 -3.493194 7 Li s - 73 -3.454517 5 Li s 14 2.946221 1 Li s - 94 -2.522023 6 Li s 33 -2.240529 2 H s - 112 2.095393 6 Li dxx 98 -1.946291 6 Li s - 115 1.820111 6 Li dyy 117 1.562251 6 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.934263D-01 - MO Center= 4.2D-01, -1.3D+00, 4.7D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.390172 1 Li s 102 -4.121997 6 Li s - 96 1.421063 6 Li py 100 -1.105069 6 Li py - 92 -1.066058 6 Li py 10 -0.948676 1 Li s - 98 0.938725 6 Li s 65 -0.879315 5 Li s - 123 -0.861873 7 Li s 15 0.849260 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.066648D-01 - MO Center= -5.2D-01, -1.0D+00, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.143776 4 H s 32 2.046559 2 H s - 97 -2.011440 6 Li pz 95 1.796158 6 Li px - 53 -1.668145 4 H s 33 1.630347 2 H s - 66 -1.600262 5 Li px 126 1.587422 7 Li pz - 146 -1.380105 7 Li dzz 83 1.362965 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.151552D-01 - MO Center= -7.0D-01, -1.7D+00, -7.2D-01, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.116305 1 Li s 73 -1.718043 5 Li s - 131 -1.597652 7 Li s 8 -1.272807 1 Li py - 6 -1.201632 1 Li s 4 1.026800 1 Li py - 12 0.978642 1 Li py 26 -0.977791 1 Li dxz - 29 0.865998 1 Li dzz 24 0.828316 1 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.241843D-01 - MO Center= -1.1D-01, -1.5D+00, -9.5D-02, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.568414 1 Li dxz 95 3.028666 6 Li px - 97 2.736203 6 Li pz 9 2.648912 1 Li pz - 7 2.578418 1 Li px 114 -2.555627 6 Li dxz - 6 2.258172 1 Li s 112 -2.047204 6 Li dxx - 117 -1.874206 6 Li dzz 33 1.709634 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.522088D-01 - MO Center= -3.4D-01, -1.5D+00, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.690878 2 H s 52 4.401377 4 H s - 33 4.274275 2 H s 53 3.891876 4 H s - 68 -3.000740 5 Li pz 26 -2.863626 1 Li dxz - 124 -2.713029 7 Li px 98 -2.656181 6 Li s - 88 -2.429603 5 Li dzz 102 2.373699 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.616059D-01 - MO Center= 6.0D-01, 3.7D+00, 6.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.786665 5 Li s 127 -0.784179 7 Li s - 73 0.549818 5 Li s 131 -0.510519 7 Li s - 154 -0.409315 8 H px 156 0.404359 8 H pz - 47 -0.400345 3 H px 49 0.395413 3 H pz - 13 0.357269 1 Li pz 72 0.345584 5 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.684711D-01 - MO Center= -8.1D-01, -1.5D+00, -2.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.834280 2 H s 9 -5.123389 1 Li pz - 52 -4.966229 4 H s 7 3.911514 1 Li px - 13 2.407706 1 Li pz 97 -2.272170 6 Li pz - 29 -2.084958 1 Li dzz 11 -2.022564 1 Li px - 131 2.018560 7 Li s 127 -1.932567 7 Li s - - Vector 96 Occ=0.000000D+00 E= 4.693452D-01 - MO Center= -1.6D-01, -6.4D-01, -7.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 4.267403 4 H s 24 -4.078898 1 Li dxx - 7 -3.770045 1 Li px 29 -3.492663 1 Li dzz - 98 -2.843942 6 Li s 10 2.437783 1 Li s - 6 2.346577 1 Li s 27 -2.113681 1 Li dyy - 95 -1.890774 6 Li px 114 1.899412 6 Li dxz - - Vector 97 Occ=0.000000D+00 E= 4.910903D-01 - MO Center= -1.5D-01, -1.1D+00, 5.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -2.382150 7 Li s 65 2.306550 5 Li s - 141 2.296309 7 Li dxx 124 2.216984 7 Li px - 88 -2.062522 5 Li dzz 68 -1.913089 5 Li pz - 73 1.673636 5 Li s 131 -1.644983 7 Li s - 146 1.573352 7 Li dzz 97 -1.450717 6 Li pz - - Vector 98 Occ=0.000000D+00 E= 5.074582D-01 - MO Center= 4.4D-01, 2.6D+00, 4.6D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.953420 6 Li s 98 -3.466093 6 Li s - 24 1.983337 1 Li dxx 29 1.966675 1 Li dzz - 33 1.710984 2 H s 53 1.708814 4 H s - 7 1.634146 1 Li px 9 1.569079 1 Li pz - 73 -1.487396 5 Li s 131 -1.454497 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.752 0.901 0.733 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.764 0.875 0.950 0.971 0.947 0.755 0.877 0.639 0.697 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 30 29 - overlap 0.628 0.672 0.693 0.670 0.692 0.731 0.886 0.781 0.881 0.833 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 31 34 36 37 35 38 39 40 - overlap 0.649 0.841 0.654 0.843 0.613 0.823 0.636 0.802 0.869 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 45 44 42 43 46 47 49 48 50 - overlap 0.933 0.660 0.871 0.685 0.745 0.925 0.829 0.629 0.705 0.699 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 50 53 55 56 54 59 57 58 60 - overlap 0.737 0.603 0.919 0.827 0.946 0.809 0.928 0.768 0.789 0.960 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.971 0.955 0.950 0.940 0.981 0.986 0.989 0.985 0.991 0.973 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 80 79 - overlap 0.984 0.967 0.773 0.758 0.976 0.982 0.984 0.968 0.986 0.822 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 89 84 89 90 - overlap 0.929 0.866 0.953 0.653 0.755 0.739 0.572 0.696 0.715 0.880 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 100 99 - overlap 0.778 0.805 0.992 0.912 0.920 0.867 0.997 0.996 0.808 0.800 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.982 0.978 0.999 0.999 0.997 0.996 0.917 0.916 1.000 0.998 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 118 120 122 119 123 - overlap 0.997 0.919 0.847 0.955 0.768 0.564 0.616 0.536 0.845 0.663 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 124 121 120 126 126 127 129 128 130 - overlap 0.714 0.621 0.799 0.570 0.659 0.692 0.976 0.865 0.858 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.978 0.937 0.975 0.931 0.987 1.000 0.993 0.993 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.999 0.999 0.990 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.990 0.997 1.000 0.997 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.50356354 y = -1.53614332 z = -0.49687784 - - moments of inertia (a.u.) - ------------------ - 534.871491819578 -30.188448807191 187.643277451979 - -30.188448807191 676.588757776711 -30.644499694097 - 187.643277451979 -30.644499694097 533.106775870160 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.428085 4.459609 1.317411 -5.348935 - 1 0 1 0 -1.729712 7.733646 6.056782 -15.520140 - 1 0 0 1 0.314502 4.234842 1.351876 -5.272216 - - 2 2 0 0 2.574539 -88.621979 -63.519224 154.715742 - 2 1 1 0 -0.064556 -19.588804 -14.207105 33.731353 - 2 1 0 1 -15.809349 31.953480 31.878425 -79.641254 - 2 0 2 0 -11.662672 -104.521426 -95.221011 188.079764 - 2 0 1 1 -0.003427 -19.627224 -14.763533 34.387330 - 2 0 0 2 3.356339 -88.194482 -64.329825 155.880646 - - Line search: - step= 1.00 grad=-2.3D-05 hess= 1.4D-06 energy= -29.708024 mode=restrict - new step= 4.00 predicted energy= -29.708073 - - -------- - Step 43 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.02211258 -1.75544572 -1.01187056 - 2 h 1.0000 -1.02249931 -1.38329886 1.16930853 - 3 h 1.0000 0.37531591 3.98017186 0.39447445 - 4 h 1.0000 1.15600579 -1.39737748 -1.09881615 - 5 li 3.0000 1.50734452 -0.74355674 -2.98596107 - 6 li 3.0000 1.05487939 -1.25987307 1.02208584 - 7 li 3.0000 -2.98976592 -0.75021448 1.54663061 - 8 h 1.0000 0.96557871 4.01978659 0.99310783 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.9629809958 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.4321358355 -15.6998206671 -5.3465467062 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 28.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2775.6 - Time prior to 1st pass: 2775.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7080592765 -4.57D+01 1.59D-04 1.07D-05 2779.4 - 8.05D-05 9.46D-06 - d= 0,ls=0.0,diis 2 -29.7080706411 -1.14D-05 1.11D-04 9.93D-07 2783.1 - 1.58D-05 6.25D-07 - d= 0,ls=0.0,diis 3 -29.7080625576 8.08D-06 1.15D-04 3.30D-06 2786.8 - 8.68D-06 1.18D-06 - d= 0,ls=0.0,diis 4 -29.7080697220 -7.16D-06 4.03D-05 9.61D-07 2790.5 - 4.46D-06 3.60D-07 - d= 0,ls=0.0,diis 5 -29.7080724569 -2.73D-06 9.62D-06 1.96D-08 2794.2 - 1.83D-06 1.17D-08 - d= 0,ls=0.0,diis 6 -29.7080724872 -3.02D-08 3.56D-06 5.41D-09 2798.0 - 7.86D-07 2.76D-09 - - - Total DFT energy = -29.708072487174 - One electron energy = -70.715621418881 - Coulomb energy = 30.875262557527 - Exchange-Corr. energy = -5.830694621663 - Nuclear repulsion energy = 15.962980995842 - - Numeric. integr. density = 14.999996379084 - - Total iterative time = 22.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782641D+00 - MO Center= -3.0D+00, -7.5D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587431 7 Li s 119 0.435608 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782172D+00 - MO Center= 1.5D+00, -7.4D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587354 5 Li s 61 0.435551 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772066D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587336 6 Li s 90 0.435166 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750867D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588116 1 Li s 2 0.430635 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.473532D-01 - MO Center= 6.7D-01, 4.0D+00, 6.9D-01, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246356 3 H s 148 0.246651 8 H s - 42 0.195089 3 H s 149 0.186484 8 H s - 40 0.182015 3 H s 147 0.181882 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.930962D-01 - MO Center= 8.1D-02, -1.4D+00, -1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.276417 4 H s 32 0.257099 2 H s - 94 0.239243 6 Li s 6 0.197814 1 Li s - 51 0.176209 4 H s 31 0.161595 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.650473D-01 - MO Center= -9.0D-02, -1.4D+00, 4.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.337655 2 H s 52 -0.312851 4 H s - 31 0.193668 2 H s 51 -0.181269 4 H s - 123 0.150544 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.624097D-01 - MO Center= -1.6D+00, -9.4D-01, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.319172 1 Li s 102 -0.283802 6 Li s - 123 0.236546 7 Li s 65 0.225162 5 Li s - 98 -0.209609 6 Li s 6 0.207003 1 Li s - 127 0.187553 7 Li s 69 0.186109 5 Li s - 94 -0.150902 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.464726D-01 - MO Center= -1.2D+00, -5.8D-01, -1.5D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.475711 5 Li s 131 -0.455736 7 Li s - 65 0.325307 5 Li s 69 0.320022 5 Li s - 123 -0.310533 7 Li s 127 -0.294311 7 Li s - 68 -0.179551 5 Li pz 124 0.173804 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.324788D-01 - MO Center= 4.1D-01, -5.8D-01, 3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.738815 6 Li s 14 -0.602009 1 Li s - 69 0.349728 5 Li s 127 0.340656 7 Li s - 10 -0.315512 1 Li s 6 -0.272129 1 Li s - 94 0.249469 6 Li s 98 0.218252 6 Li s - 123 0.159238 7 Li s 99 0.154839 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.215351D-01 - MO Center= -1.5D-01, -2.3D+00, -2.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.984142 1 Li s 131 -0.715658 7 Li s - 73 -0.676035 5 Li s 102 0.633026 6 Li s - 98 0.512464 6 Li s 100 -0.171148 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.164000D-01 - MO Center= 3.7D-01, -7.3D-01, 4.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.410481 6 Li s 131 -0.828167 7 Li s - 73 -0.542231 5 Li s 10 0.414220 1 Li s - 99 0.322450 6 Li px 94 0.268285 6 Li s - 101 0.267504 6 Li pz 53 -0.208790 4 H s - 103 -0.190939 6 Li px 15 -0.186701 1 Li px - - Vector 13 Occ=0.000000D+00 E=-1.130263D-01 - MO Center= 2.4D-01, -6.2D-01, 1.9D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.010078 5 Li s 131 -1.850103 7 Li s - 17 0.723620 1 Li pz 15 -0.694976 1 Li px - 33 0.427928 2 H s 53 -0.413149 4 H s - 101 -0.340586 6 Li pz 70 0.318906 5 Li px - 76 0.305474 5 Li pz 130 -0.291270 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.719581D-02 - MO Center= -6.9D-01, -1.5D+00, -6.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.398982 5 Li py 129 -0.389628 7 Li py - 131 -0.253646 7 Li s 73 0.211834 5 Li s - 17 0.195373 1 Li pz 125 -0.182123 7 Li py - 75 0.181170 5 Li py 15 -0.177086 1 Li px - 133 -0.175555 7 Li py 67 0.172835 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.929119D-02 - MO Center= 6.2D-01, -8.9D-01, 6.5D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.043173 1 Li s 102 -2.431631 6 Li s - 100 -0.677340 6 Li py 43 0.587446 3 H s - 150 -0.553638 8 H s 104 -0.508500 6 Li py - 17 0.500007 1 Li pz 15 0.480287 1 Li px - 103 0.389279 6 Li px 105 0.369350 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.306283D-02 - MO Center= 4.6D-02, -6.1D-01, 6.4D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.967374 7 Li s 73 0.959851 5 Li s - 102 -0.732465 6 Li s 33 -0.561403 2 H s - 53 -0.558569 4 H s 98 -0.478790 6 Li s - 72 0.426433 5 Li pz 128 0.406814 7 Li px - 76 0.383653 5 Li pz 132 0.372936 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.786641D-02 - MO Center= -5.0D-01, -8.1D-02, -2.6D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.496645 1 Li s 33 0.841068 2 H s - 69 -0.780010 5 Li s 127 -0.764245 7 Li s - 104 0.628641 6 Li py 12 -0.594482 1 Li py - 16 -0.561875 1 Li py 102 -0.543757 6 Li s - 53 0.480286 4 H s 15 0.460311 1 Li px - - Vector 18 Occ=0.000000D+00 E=-7.682058D-02 - MO Center= 8.5D-01, -9.2D-01, 5.7D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.675042 4 H s 33 -1.447015 2 H s - 101 0.736920 6 Li pz 99 -0.724504 6 Li px - 131 -0.669955 7 Li s 73 0.657744 5 Li s - 103 -0.592231 6 Li px 105 0.583360 6 Li pz - 72 -0.546805 5 Li pz 69 -0.431138 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.210653D-02 - MO Center= -2.0D-01, -1.2D+00, -3.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.565188 6 Li s 14 -6.456032 1 Li s - 98 -1.123690 6 Li s 105 -1.026905 6 Li pz - 103 -1.011013 6 Li px 131 -0.723694 7 Li s - 150 0.686732 8 H s 15 -0.663588 1 Li px - 73 -0.639514 5 Li s 10 0.613710 1 Li s - - Vector 20 Occ=0.000000D+00 E=-7.045671D-02 - MO Center= -1.1D+00, -9.4D-01, -1.3D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.630178 1 Li s 73 -4.464695 5 Li s - 131 -4.096435 7 Li s 102 1.528408 6 Li s - 33 -1.100169 2 H s 53 -1.048420 4 H s - 15 0.811286 1 Li px 76 -0.804718 5 Li pz - 98 0.803785 6 Li s 43 -0.792157 3 H s - - Vector 21 Occ=0.000000D+00 E=-6.848527D-02 - MO Center= 4.3D-01, -2.1D+00, 2.3D-02, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.224708 1 Li s 98 -1.098663 6 Li s - 102 0.773925 6 Li s 69 -0.680679 5 Li s - 12 0.607628 1 Li py 150 0.576886 8 H s - 10 0.572073 1 Li s 127 -0.571669 7 Li s - 17 0.551756 1 Li pz 11 0.532241 1 Li px - - Vector 22 Occ=0.000000D+00 E=-6.691496D-02 - MO Center= -2.2D+00, 1.0D+00, -1.6D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.729953 7 Li s 73 3.553193 5 Li s - 127 1.262990 7 Li s 69 -1.160745 5 Li s - 103 -0.573472 6 Li px 105 0.573098 6 Li pz - 134 0.455108 7 Li pz 76 0.438881 5 Li pz - 132 -0.431058 7 Li px 74 -0.403729 5 Li px - - Vector 23 Occ=0.000000D+00 E=-6.268425D-02 - MO Center= -6.5D-01, -4.4D-01, -8.0D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.591297 7 Li s 105 -1.486673 6 Li pz - 103 1.396056 6 Li px 74 -1.119706 5 Li px - 132 1.116791 7 Li px 76 -0.906852 5 Li pz - 134 0.875415 7 Li pz 14 -0.847910 1 Li s - 73 -0.848254 5 Li s 11 -0.770732 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.156105D-02 - MO Center= -1.1D+00, 5.5D-01, -1.0D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.240949 1 Li s 73 -5.060869 5 Li s - 131 -4.575155 7 Li s 102 3.123542 6 Li s - 10 2.739726 1 Li s 76 -1.589141 5 Li pz - 134 1.403457 7 Li pz 132 -1.322654 7 Li px - 98 1.279738 6 Li s 74 1.273292 5 Li px - - Vector 25 Occ=0.000000D+00 E=-5.846109D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.658962 6 Li s 73 -4.814755 5 Li s - 131 -4.513382 7 Li s 15 -2.209446 1 Li px - 17 -2.197479 1 Li pz 14 1.515525 1 Li s - 134 1.005080 7 Li pz 74 0.980991 5 Li px - 127 0.581073 7 Li s 76 -0.556141 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-5.511852D-02 - MO Center= -8.1D-01, -2.8D+00, -7.3D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.498731 1 Li pz 15 -1.975189 1 Li px - 103 1.817104 6 Li px 102 -1.407677 6 Li s - 105 -1.351514 6 Li pz 73 1.138759 5 Li s - 74 -0.974563 5 Li px 69 -0.924417 5 Li s - 127 0.851697 7 Li s 134 0.813432 7 Li pz - - Vector 27 Occ=0.000000D+00 E=-5.422858D-02 - MO Center= 9.6D-01, -1.6D-01, 1.1D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.003949 6 Li s 14 -13.874831 1 Li s - 73 -4.023833 5 Li s 103 -4.029362 6 Li px - 105 -4.041108 6 Li pz 131 -3.919514 7 Li s - 15 -3.084381 1 Li px 17 -2.978567 1 Li pz - 10 -2.782233 1 Li s 98 2.672858 6 Li s - - Vector 28 Occ=0.000000D+00 E=-5.131312D-02 - MO Center= -2.3D-01, -1.8D+00, -1.9D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.570247 1 Li px 17 -6.474032 1 Li pz - 131 5.895904 7 Li s 73 -5.762442 5 Li s - 105 2.306403 6 Li pz 103 -2.098711 6 Li px - 133 -1.569357 7 Li py 75 1.557750 5 Li py - 76 1.229065 5 Li pz 132 -1.217713 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.697595D-02 - MO Center= -2.1D-01, -1.3D+00, -1.6D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.773277 6 Li s 73 -5.444322 5 Li s - 131 -5.171409 7 Li s 76 -2.042193 5 Li pz - 132 -2.011597 7 Li px 14 -1.991661 1 Li s - 98 1.888508 6 Li s 105 -1.826850 6 Li pz - 103 -1.797331 6 Li px 104 -1.568993 6 Li py - - Vector 30 Occ=0.000000D+00 E=-4.384229D-02 - MO Center= -7.1D-01, -1.4D+00, -7.4D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.394678 1 Li s 102 -18.246406 6 Li s - 131 -10.163511 7 Li s 73 -9.442391 5 Li s - 16 6.318236 1 Li py 17 4.205582 1 Li pz - 15 3.868683 1 Li px 103 3.019896 6 Li px - 105 2.993309 6 Li pz 10 2.595521 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.887119D-02 - MO Center= -4.7D-01, -1.3D+00, -2.7D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.541085 1 Li s 102 -6.480452 6 Li s - 73 -3.545765 5 Li s 131 -3.066411 7 Li s - 74 2.436232 5 Li px 16 2.380379 1 Li py - 134 2.313916 7 Li pz 104 -2.085395 6 Li py - 132 1.271858 7 Li px 98 1.218303 6 Li s - - Vector 32 Occ=0.000000D+00 E=-3.595481D-02 - MO Center= -3.1D-02, -1.7D+00, -3.0D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 48.160973 5 Li s 131 -43.321200 7 Li s - 15 -20.596799 1 Li px 17 20.049373 1 Li pz - 74 -7.834638 5 Li px 134 6.857591 7 Li pz - 14 -6.322307 1 Li s 76 5.155012 5 Li pz - 75 -5.053597 5 Li py 133 4.746538 7 Li py - - Vector 33 Occ=0.000000D+00 E=-3.522687D-02 - MO Center= -6.3D-01, -1.8D+00, -2.0D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 70.837180 1 Li s 131 -27.281926 7 Li s - 102 -23.248123 6 Li s 73 -19.598070 5 Li s - 17 7.391655 1 Li pz 134 5.363838 7 Li pz - 16 4.941017 1 Li py 132 -4.583427 7 Li px - 10 4.129716 1 Li s 15 4.014741 1 Li px - - Vector 34 Occ=0.000000D+00 E=-3.295209D-02 - MO Center= 1.1D+00, -8.8D-01, 1.7D+00, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 16.778575 7 Li s 73 -15.163279 5 Li s - 15 8.896112 1 Li px 17 -7.741299 1 Li pz - 134 -4.870562 7 Li pz 74 4.372725 5 Li px - 102 -3.655902 6 Li s 105 3.625858 6 Li pz - 103 -2.309781 6 Li px 14 1.987710 1 Li s - - Vector 35 Occ=0.000000D+00 E=-3.225932D-02 - MO Center= -8.7D-01, -1.2D+00, -1.0D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.846490 6 Li s 131 -17.296149 7 Li s - 73 -8.346037 5 Li s 103 -5.999169 6 Li px - 15 -5.519638 1 Li px 14 -3.845436 1 Li s - 105 -3.850590 6 Li pz 132 -3.742824 7 Li px - 134 3.086595 7 Li pz 17 -2.913797 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.077658D-02 - MO Center= -1.3D+00, -6.4D-01, -2.0D+00, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.047542 5 Li s 131 -33.957583 7 Li s - 17 11.726480 1 Li pz 15 -10.433831 1 Li px - 76 7.810552 5 Li pz 132 -6.663143 7 Li px - 105 5.886353 6 Li pz 102 -5.481108 6 Li s - 74 -4.081764 5 Li px 103 -4.051537 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.910689D-02 - MO Center= -8.2D-02, 3.4D-03, -1.4D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 34.651060 6 Li s 14 -13.384435 1 Li s - 131 -11.310104 7 Li s 73 -10.264949 5 Li s - 103 -5.932357 6 Li px 105 -5.660900 6 Li pz - 10 3.972856 1 Li s 15 -3.977639 1 Li px - 17 -3.709791 1 Li pz 132 -2.459499 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.497865D-02 - MO Center= 1.5D+00, -6.4D-02, 1.2D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.083947 1 Li s 73 -10.440409 5 Li s - 131 -9.970032 7 Li s 10 -7.063988 1 Li s - 98 6.721553 6 Li s 99 -2.946690 6 Li px - 101 -2.782367 6 Li pz 76 -2.727271 5 Li pz - 132 -2.546075 7 Li px 11 -2.039333 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.254117D-02 - MO Center= -2.6D-01, -1.1D+00, -5.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.505555 1 Li s 73 -20.461106 5 Li s - 131 -20.078492 7 Li s 102 9.114848 6 Li s - 16 5.242215 1 Li py 33 4.219186 2 H s - 53 4.072067 4 H s 76 -4.078674 5 Li pz - 132 -3.992003 7 Li px 98 -3.942455 6 Li s - - Vector 40 Occ=0.000000D+00 E=-1.680364D-02 - MO Center= -4.4D-01, 6.3D-01, -3.7D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.942157 7 Li s 73 13.659925 5 Li s - 17 6.127957 1 Li pz 69 -6.074743 5 Li s - 127 6.008793 7 Li s 15 -5.820889 1 Li px - 13 -4.277407 1 Li pz 11 4.135551 1 Li px - 134 2.866738 7 Li pz 74 -2.763394 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.187286D-02 - MO Center= 9.5D-01, 1.4D+00, 1.0D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -18.556093 6 Li s 14 18.204235 1 Li s - 10 5.463603 1 Li s 98 -5.342536 6 Li s - 105 3.338634 6 Li pz 103 3.289764 6 Li px - 16 2.258057 1 Li py 150 2.002525 8 H s - 99 1.855440 6 Li px 101 1.796973 6 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.544477D-03 - MO Center= 8.8D-02, -1.1D+00, -2.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.078997 1 Li s 131 -10.056353 7 Li s - 98 -3.878050 6 Li s 17 3.518899 1 Li pz - 102 -2.556539 6 Li s 73 -2.506341 5 Li s - 132 -2.263989 7 Li px 127 2.218817 7 Li s - 76 -1.771027 5 Li pz 53 1.671154 4 H s - - Vector 43 Occ=0.000000D+00 E= 4.893225D-03 - MO Center= -3.5D-01, -2.2D+00, -2.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.726257 5 Li s 131 -18.117669 7 Li s - 15 -11.129976 1 Li px 17 9.686330 1 Li pz - 14 -6.179874 1 Li s 53 3.834594 4 H s - 102 3.810377 6 Li s 33 -3.219212 2 H s - 74 -3.166812 5 Li px 69 -2.877715 5 Li s - - Vector 44 Occ=0.000000D+00 E= 6.178765D-03 - MO Center= 5.1D-01, -1.5D+00, 4.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.859959 6 Li s 73 -10.081368 5 Li s - 131 -5.757585 7 Li s 14 -3.917870 1 Li s - 103 -3.823620 6 Li px 127 -3.715444 7 Li s - 105 -3.368187 6 Li pz 69 -3.277359 5 Li s - 33 3.226944 2 H s 17 -2.822129 1 Li pz - - Vector 45 Occ=0.000000D+00 E= 1.121682D-02 - MO Center= -5.6D-03, 5.5D-01, 1.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.437680 6 Li s 14 -21.315186 1 Li s - 98 -5.747190 6 Li s 103 -4.453200 6 Li px - 105 -4.422495 6 Li pz 17 -2.818875 1 Li pz - 15 -2.565043 1 Li px 33 2.465457 2 H s - 53 2.311172 4 H s 69 -2.092645 5 Li s - - Vector 46 Occ=0.000000D+00 E= 1.362908D-02 - MO Center= -9.4D-01, -2.5D+00, -1.0D+00, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.224153 5 Li s 131 -6.215097 7 Li s - 53 3.115248 4 H s 33 -3.090370 2 H s - 105 2.612949 6 Li pz 14 2.313315 1 Li s - 102 -2.281137 6 Li s 103 -1.848319 6 Li px - 11 -1.791316 1 Li px 132 -1.534386 7 Li px - - Vector 47 Occ=0.000000D+00 E= 1.728905D-02 - MO Center= -5.9D-01, -8.7D-01, -6.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.437105 1 Li s 131 -14.363231 7 Li s - 102 -7.950504 6 Li s 73 -7.111039 5 Li s - 10 -4.911850 1 Li s 17 4.730457 1 Li pz - 53 4.323083 4 H s 16 3.523822 1 Li py - 132 -3.286425 7 Li px 15 2.599836 1 Li px - - Vector 48 Occ=0.000000D+00 E= 1.753438D-02 - MO Center= -5.4D-01, -1.0D+00, -3.5D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.590321 1 Li s 73 -11.648794 5 Li s - 33 5.490046 2 H s 53 -4.649802 4 H s - 102 -4.508122 6 Li s 15 3.018638 1 Li px - 10 -2.965533 1 Li s 76 -2.874544 5 Li pz - 131 -2.717447 7 Li s 127 -2.611398 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.596205D-02 - MO Center= -1.7D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.771082 6 Li s 14 -18.323829 1 Li s - 98 -8.798259 6 Li s 10 6.374683 1 Li s - 73 -5.710658 5 Li s 131 -5.442736 7 Li s - 103 -4.355517 6 Li px 105 -4.365219 6 Li pz - 15 -3.451086 1 Li px 17 -3.411272 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.924900D-02 - MO Center= -7.4D-01, -7.6D-01, -2.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.645693 5 Li s 131 -3.448342 7 Li s - 15 -2.673583 1 Li px 17 2.665544 1 Li pz - 99 -1.967881 6 Li px 134 1.891086 7 Li pz - 74 -1.878765 5 Li px 105 -1.733715 6 Li pz - 103 1.720808 6 Li px 101 1.668067 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.080319D-02 - MO Center= -2.7D-01, -6.2D-01, -4.2D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.486759 1 Li s 98 4.742665 6 Li s - 73 -4.290474 5 Li s 131 -3.741388 7 Li s - 69 -1.985891 5 Li s 10 -1.811752 1 Li s - 72 -1.754495 5 Li pz 127 -1.698478 7 Li s - 100 1.629947 6 Li py 101 -1.460379 6 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.002619D-02 - MO Center= -3.1D-01, -8.0D-01, -7.5D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 35.786693 5 Li s 131 -31.507634 7 Li s - 15 -12.816597 1 Li px 17 12.111059 1 Li pz - 14 -6.042955 1 Li s 76 5.156305 5 Li pz - 69 -4.876109 5 Li s 74 -4.872723 5 Li px - 127 4.539077 7 Li s 132 -4.480230 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.108607D-02 - MO Center= -1.1D+00, -2.4D+00, -5.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.166213 1 Li s 131 -18.147328 7 Li s - 102 -10.154124 6 Li s 73 -8.399080 5 Li s - 10 -4.346587 1 Li s 17 4.116951 1 Li pz - 134 3.453436 7 Li pz 98 -2.953406 6 Li s - 132 -2.835246 7 Li px 33 2.623862 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.604257D-02 - MO Center= -1.2D+00, -9.2D-01, -1.1D+00, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.318866 1 Li s 131 -10.629773 7 Li s - 73 -10.544990 5 Li s 102 8.255700 6 Li s - 10 -7.150885 1 Li s 98 -3.863133 6 Li s - 69 3.476408 5 Li s 127 3.460421 7 Li s - 16 3.076656 1 Li py 12 -2.791633 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.495700D-02 - MO Center= 1.7D-01, -8.3D-01, -1.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.994671 5 Li s 131 -5.385950 7 Li s - 53 5.213838 4 H s 33 -4.835541 2 H s - 69 -4.334617 5 Li s 127 3.448567 7 Li s - 76 1.907940 5 Li pz 72 -1.813909 5 Li pz - 132 -1.573004 7 Li px 128 1.542072 7 Li px - - Vector 56 Occ=0.000000D+00 E= 5.657671D-02 - MO Center= 1.1D-01, -1.6D+00, 2.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.275276 2 H s 53 8.347133 4 H s - 14 -7.104136 1 Li s 98 -6.887103 6 Li s - 10 5.176620 1 Li s 73 5.003413 5 Li s - 131 4.884318 7 Li s 127 -4.191600 7 Li s - 69 -4.112235 5 Li s 102 -2.753303 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.386351D-02 - MO Center= -8.9D-01, -1.4D+00, -8.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.808069 7 Li s 73 7.596837 5 Li s - 127 5.869291 7 Li s 69 -5.146153 5 Li s - 11 4.444129 1 Li px 13 -3.941736 1 Li pz - 17 3.877507 1 Li pz 15 -3.788008 1 Li px - 130 -2.102313 7 Li pz 70 2.009424 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.682102D-02 - MO Center= -7.2D-01, -1.3D+00, -7.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.170102 6 Li s 53 7.524025 4 H s - 33 7.368731 2 H s 10 -6.661622 1 Li s - 131 -3.602136 7 Li s 13 -3.086388 1 Li pz - 69 -2.964096 5 Li s 14 -2.674763 1 Li s - 11 -2.289346 1 Li px 73 -2.106662 5 Li s - - Vector 59 Occ=0.000000D+00 E= 7.971806D-02 - MO Center= 4.7D-01, 2.6D+00, 4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.091235 6 Li s 73 -5.833807 5 Li s - 131 -5.167966 7 Li s 150 -4.168533 8 H s - 43 3.787943 3 H s 149 2.367386 8 H s - 42 -2.258541 3 H s 105 -2.197408 6 Li pz - 103 -2.184501 6 Li px 10 1.839485 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.394975D-02 - MO Center= 1.6D-01, 6.5D-02, 1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.972949 1 Li s 102 -5.827525 6 Li s - 98 -5.318744 6 Li s 10 3.497630 1 Li s - 43 -2.434139 3 H s 150 2.397738 8 H s - 99 1.964342 6 Li px 101 1.859744 6 Li pz - 32 -1.752250 2 H s 52 -1.696052 4 H s - - Vector 61 Occ=0.000000D+00 E= 1.039186D-01 - MO Center= -4.9D-01, -9.2D-01, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.016126 4 H s 131 -2.004958 7 Li s - 33 1.890368 2 H s 73 1.686466 5 Li s - 13 -0.995485 1 Li pz 52 0.967939 4 H s - 32 -0.962508 2 H s 11 0.886099 1 Li px - 17 0.718406 1 Li pz 15 -0.690714 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.211206D-01 - MO Center= -2.0D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.971974 2 H s 14 3.141635 1 Li s - 53 3.083996 4 H s 10 -1.814376 1 Li s - 102 -1.341470 6 Li s 94 -1.200835 6 Li s - 127 -0.893800 7 Li s 69 -0.880746 5 Li s - 95 0.856982 6 Li px 43 -0.846208 3 H s - - Vector 63 Occ=0.000000D+00 E= 1.300793D-01 - MO Center= -6.7D-01, -9.7D-01, -6.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.109354 5 Li s 131 -3.019216 7 Li s - 11 2.120003 1 Li px 127 2.016488 7 Li s - 13 -1.982921 1 Li pz 69 -1.769132 5 Li s - 15 -1.722538 1 Li px 17 1.700252 1 Li pz - 53 -1.252078 4 H s 143 0.831445 7 Li dxz - - Vector 64 Occ=0.000000D+00 E= 1.334925D-01 - MO Center= -3.9D-01, -1.3D+00, 7.6D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.647135 4 H s 33 -5.768760 2 H s - 73 3.516954 5 Li s 131 -3.367639 7 Li s - 69 -1.940482 5 Li s 127 1.444874 7 Li s - 17 1.365220 1 Li pz 15 -1.202474 1 Li px - 65 -1.166611 5 Li s 68 -1.133404 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.401601D-01 - MO Center= -2.6D-01, -1.1D+00, -7.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.706821 2 H s 98 -1.971057 6 Li s - 10 1.476530 1 Li s 102 -1.350670 6 Li s - 14 1.300176 1 Li s 127 -1.183869 7 Li s - 6 -0.905854 1 Li s 99 0.886359 6 Li px - 7 -0.828264 1 Li px 53 0.824445 4 H s - - Vector 66 Occ=0.000000D+00 E= 1.593329D-01 - MO Center= -5.8D-01, -9.3D-01, -5.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.175896 6 Li s 10 3.108344 1 Li s - 53 2.692720 4 H s 33 2.442081 2 H s - 69 -1.162995 5 Li s 84 1.086051 5 Li dxy - 145 1.072378 7 Li dyz 127 -1.045506 7 Li s - 12 0.904073 1 Li py 94 -0.792393 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.791796D-01 - MO Center= -5.9D-02, -1.0D+00, 1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.110468 4 H s 33 1.058583 2 H s - 142 1.052425 7 Li dxy 113 0.946268 6 Li dxy - 116 -0.861849 6 Li dyz 87 -0.844230 5 Li dyz - 52 -0.713564 4 H s 32 0.693427 2 H s - 102 -0.647858 6 Li s 84 -0.644246 5 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.844641D-01 - MO Center= -2.7D-01, -8.4D-01, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.529283 6 Li s 14 -4.800122 1 Li s - 10 2.382031 1 Li s 98 -1.822308 6 Li s - 33 1.117044 2 H s 105 -0.983930 6 Li pz - 103 -0.951288 6 Li px 6 -0.933747 1 Li s - 87 -0.938023 5 Li dyz 15 -0.898146 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.085620D-01 - MO Center= 6.3D-02, -1.3D+00, 2.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.606613 2 H s 69 -3.331947 5 Li s - 53 3.227325 4 H s 127 -3.214273 7 Li s - 10 2.519636 1 Li s 14 2.462991 1 Li s - 73 -1.727545 5 Li s 94 -1.635368 6 Li s - 131 -1.363674 7 Li s 72 -1.261409 5 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.226558D-01 - MO Center= 3.1D-01, -1.1D+00, 4.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.774584 1 Li s 98 -5.077441 6 Li s - 131 -3.202444 7 Li s 73 -2.890401 5 Li s - 53 2.270090 4 H s 33 1.397500 2 H s - 99 1.233157 6 Li px 101 1.190961 6 Li pz - 115 1.113249 6 Li dyy 127 1.110353 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.249847D-01 - MO Center= -3.7D-01, -1.3D+00, -5.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.151997 4 H s 131 -3.438156 7 Li s - 73 2.767991 5 Li s 17 1.856179 1 Li pz - 15 -1.814384 1 Li px 33 -1.780954 2 H s - 7 -1.397165 1 Li px 52 1.246572 4 H s - 98 -1.225721 6 Li s 84 1.030007 5 Li dxy - - Vector 72 Occ=0.000000D+00 E= 2.308842D-01 - MO Center= -4.3D-01, -1.3D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.496014 2 H s 53 7.515275 4 H s - 98 -7.346051 6 Li s 14 3.160181 1 Li s - 6 -2.420835 1 Li s 73 -2.220162 5 Li s - 99 1.768298 6 Li px 94 -1.711677 6 Li s - 65 -1.407977 5 Li s 123 -1.407925 7 Li s - - Vector 73 Occ=0.000000D+00 E= 2.449005D-01 - MO Center= -1.9D-01, -1.4D+00, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.880200 2 H s 53 -2.640399 4 H s - 32 2.592752 2 H s 127 -2.230098 7 Li s - 69 2.160926 5 Li s 52 -2.082084 4 H s - 73 -1.932818 5 Li s 95 1.323792 6 Li px - 124 -1.286177 7 Li px 123 -1.170853 7 Li s - - Vector 74 Occ=0.000000D+00 E= 2.491108D-01 - MO Center= -7.3D-01, -1.2D+00, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -1.236954 7 Li s 69 1.200235 5 Li s - 29 1.012528 1 Li dzz 33 1.005693 2 H s - 24 -0.998679 1 Li dxx 32 -0.907418 2 H s - 128 -0.829054 7 Li px 53 -0.824182 4 H s - 72 0.803824 5 Li pz 52 0.736565 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.629611D-01 - MO Center= -1.9D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.058153 1 Li s 102 -5.038375 6 Li s - 113 1.342796 6 Li dxy 116 1.347263 6 Li dyz - 25 1.226539 1 Li dxy 28 1.220814 1 Li dyz - 52 1.099890 4 H s 131 -1.033327 7 Li s - 73 -0.983550 5 Li s 32 0.962864 2 H s - - Vector 76 Occ=0.000000D+00 E= 2.858268D-01 - MO Center= 6.2D-01, -9.7D-01, 4.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.204339 6 Li s 94 -5.958003 6 Li s - 95 4.353245 6 Li px 97 4.207043 6 Li pz - 14 -3.612618 1 Li s 52 3.615065 4 H s - 53 3.369951 4 H s 32 3.297439 2 H s - 33 3.151551 2 H s 7 2.572259 1 Li px - - Vector 77 Occ=0.000000D+00 E= 2.937885D-01 - MO Center= -3.7D-01, -1.2D+00, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.166634 1 Li s 102 -9.029019 6 Li s - 10 -6.548408 1 Li s 131 -4.406997 7 Li s - 6 -4.042427 1 Li s 7 -3.472273 1 Li px - 9 -3.432278 1 Li pz 53 3.385331 4 H s - 52 3.305210 4 H s 73 -3.121916 5 Li s - - Vector 78 Occ=0.000000D+00 E= 3.077956D-01 - MO Center= -1.8D-01, -1.2D+00, -2.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -6.998191 5 Li s 33 6.703678 2 H s - 32 5.814127 2 H s 53 -5.727571 4 H s - 52 -5.274775 4 H s 131 5.296679 7 Li s - 97 -3.309282 6 Li pz 124 -3.139198 7 Li px - 68 3.080448 5 Li pz 95 3.062409 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.274734D-01 - MO Center= -7.8D-01, -1.2D+00, -7.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.943185 5 Li s 131 -2.873349 7 Li s - 32 1.674491 2 H s 9 -1.634930 1 Li pz - 28 -1.625074 1 Li dyz 25 1.605710 1 Li dxy - 52 -1.534528 4 H s 69 -1.481467 5 Li s - 7 1.465475 1 Li px 17 1.459808 1 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.414227D-01 - MO Center= -6.5D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.425252 1 Li s 131 -5.115622 7 Li s - 73 -4.979849 5 Li s 102 4.646483 6 Li s - 10 -4.459634 1 Li s 123 3.143069 7 Li s - 65 3.055736 5 Li s 26 2.696808 1 Li dxz - 127 2.680446 7 Li s 69 2.492930 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.493891D-01 - MO Center= 2.2D-01, 2.4D+00, 2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.028354 1 Li s 102 -8.458804 6 Li s - 98 2.819893 6 Li s 33 -2.597436 2 H s - 53 -2.492250 4 H s 6 -2.349871 1 Li s - 95 -1.702118 6 Li px 97 -1.619326 6 Li pz - 94 1.544646 6 Li s 103 1.510675 6 Li px - - Vector 82 Occ=0.000000D+00 E= 3.628633D-01 - MO Center= -4.8D-01, -3.2D-01, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 1.798343 5 Li s 53 1.771002 4 H s - 123 1.673803 7 Li s 33 1.338700 2 H s - 6 1.307600 1 Li s 32 -0.998520 2 H s - 10 0.903425 1 Li s 86 -0.893951 5 Li dyy - 88 -0.860958 5 Li dzz 98 -0.813168 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.798077D-01 - MO Center= -1.9D-01, -6.0D-01, -5.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.495775 5 Li s 131 -10.380931 7 Li s - 15 -3.852208 1 Li px 17 3.622648 1 Li pz - 123 3.029702 7 Li s 65 -2.911628 5 Li s - 33 2.807865 2 H s 53 -2.593937 4 H s - 76 1.833746 5 Li pz 144 -1.712767 7 Li dyy - - Vector 84 Occ=0.000000D+00 E= 3.844424D-01 - MO Center= -3.9D-01, -1.2D+00, 1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.326545 1 Li s 131 -5.571545 7 Li s - 73 -3.323301 5 Li s 94 -2.693727 6 Li s - 98 -1.984251 6 Li s 117 1.557772 6 Li dzz - 112 1.492828 6 Li dxx 115 1.465390 6 Li dyy - 123 1.451136 7 Li s 102 -1.307101 6 Li s - - Vector 85 Occ=0.000000D+00 E= 3.880397D-01 - MO Center= -1.9D-01, -9.8D-01, -8.3D-03, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.518734 7 Li s 53 2.372533 4 H s - 33 -1.404864 2 H s 73 -1.218712 5 Li s - 14 -0.878220 1 Li s 117 -0.877888 6 Li dzz - 88 -0.750423 5 Li dzz 15 0.724197 1 Li px - 17 -0.666526 1 Li pz 141 0.644395 7 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.923214D-01 - MO Center= -2.6D-02, -8.9D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.224002 6 Li s 33 -2.646115 2 H s - 14 -2.588177 1 Li s 53 -1.946367 4 H s - 94 -1.797839 6 Li s 73 -1.732839 5 Li s - 112 1.627347 6 Li dxx 115 1.583606 6 Li dyy - 117 1.416360 6 Li dzz 17 -1.077845 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.955656D-01 - MO Center= 4.1D-01, -1.2D-01, 6.0D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.508421 1 Li s 131 -1.705854 7 Li s - 53 1.390374 4 H s 98 -1.323890 6 Li s - 94 -1.291429 6 Li s 73 -1.284796 5 Li s - 33 1.177098 2 H s 96 1.043012 6 Li py - 92 -0.809600 6 Li py 117 0.636264 6 Li dzz - - Vector 88 Occ=0.000000D+00 E= 3.980890D-01 - MO Center= -5.7D-01, -6.3D-01, 1.7D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.331722 1 Li s 126 -1.089385 7 Li pz - 102 -0.899168 6 Li s 33 0.809063 2 H s - 95 -0.738020 6 Li px 97 0.714429 6 Li pz - 66 0.637182 5 Li px 125 0.625066 7 Li py - 67 -0.620354 5 Li py 121 -0.600945 7 Li py - - Vector 89 Occ=0.000000D+00 E= 4.047055D-01 - MO Center= -9.0D-03, -1.2D+00, -1.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.401050 1 Li s 102 -3.111378 6 Li s - 33 -2.065484 2 H s 6 -2.021743 1 Li s - 53 -2.003942 4 H s 98 1.740958 6 Li s - 97 -1.552410 6 Li pz 26 -1.517228 1 Li dxz - 95 -1.460133 6 Li px 7 -1.401791 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.204733D-01 - MO Center= -9.6D-01, -1.1D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.155977 4 H s 33 2.038647 2 H s - 52 -2.020477 4 H s 97 -1.946954 6 Li pz - 32 1.693992 2 H s 7 -1.513878 1 Li px - 126 1.467662 7 Li pz 95 1.437318 6 Li px - 66 -1.399290 5 Li px 146 -1.317335 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.269417D-01 - MO Center= 2.8D-01, -1.3D+00, -3.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.352582 1 Li dxz 95 2.772958 6 Li px - 9 2.431911 1 Li pz 6 2.325059 1 Li s - 114 -2.220828 6 Li dxz 97 2.106846 6 Li pz - 102 -2.087233 6 Li s 112 -2.049759 6 Li dxx - 7 1.990866 1 Li px 117 -1.696399 6 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.424747D-01 - MO Center= -8.9D-01, -1.8D+00, -8.9D-01, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.170736 1 Li s 8 -1.781736 1 Li py - 131 -1.670558 7 Li s 73 -1.496632 5 Li s - 26 1.462154 1 Li dxz 4 1.207324 1 Li py - 12 1.174031 1 Li py 33 -1.106188 2 H s - 9 1.084017 1 Li pz 53 -1.081536 4 H s - - Vector 93 Occ=0.000000D+00 E= 4.618421D-01 - MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.731557 5 Li s 127 -0.647293 7 Li s - 73 0.479253 5 Li s 67 -0.464654 5 Li py - 154 -0.404835 8 H px 53 -0.402413 4 H s - 156 0.401388 8 H pz 47 -0.395908 3 H px - 49 0.391180 3 H pz 9 0.388280 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.643521D-01 - MO Center= -3.6D-01, -1.4D+00, -5.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.578548 2 H s 52 4.814224 4 H s - 33 4.728116 2 H s 53 4.219009 4 H s - 98 -3.565592 6 Li s 68 -2.976793 5 Li pz - 124 -2.643415 7 Li px 88 -2.586944 5 Li dzz - 26 -2.480703 1 Li dxz 141 -2.251170 7 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.729294D-01 - MO Center= -3.6D-01, -1.6D+00, -7.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 6.327881 4 H s 7 -5.007868 1 Li px - 32 -4.912270 2 H s 9 4.065224 1 Li pz - 11 2.365122 1 Li px 131 -2.127723 7 Li s - 13 -2.116543 1 Li pz 73 2.123753 5 Li s - 95 -2.018504 6 Li px 127 1.944691 7 Li s - - Vector 96 Occ=0.000000D+00 E= 4.764702D-01 - MO Center= -6.5D-01, -8.8D-01, -3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.159617 1 Li dzz 24 3.927806 1 Li dxx - 9 2.862504 1 Li pz 6 -2.592733 1 Li s - 10 -2.445569 1 Li s 32 -2.364881 2 H s - 27 2.203885 1 Li dyy 97 2.175483 6 Li pz - 98 2.089301 6 Li s 7 2.000856 1 Li px - - Vector 97 Occ=0.000000D+00 E= 5.035741D-01 - MO Center= -1.6D-01, -1.1D+00, 5.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 2.407420 7 Li dxx 123 -2.375455 7 Li s - 124 2.376221 7 Li px 65 2.322575 5 Li s - 88 -2.114560 5 Li dzz 68 -1.996916 5 Li pz - 73 1.917474 5 Li s 131 -1.743217 7 Li s - 146 1.663904 7 Li dzz 97 -1.610552 6 Li pz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782333D+00 - MO Center= -3.0D+00, -7.5D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586871 7 Li s 119 0.437549 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781888D+00 - MO Center= 1.5D+00, -7.4D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586845 5 Li s 61 0.437587 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771778D+00 - MO Center= 1.1D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587230 6 Li s 90 0.435235 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750651D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587345 1 Li s 2 0.433447 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.473507D-01 - MO Center= 6.7D-01, 4.0D+00, 6.9D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247014 3 H s 148 0.246868 8 H s - 42 0.190926 3 H s 149 0.187147 8 H s - 40 0.181856 3 H s 147 0.181676 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.904844D-01 - MO Center= 1.2D-01, -1.4D+00, -8.5D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.315372 4 H s 32 0.289711 2 H s - 94 0.181699 6 Li s 51 0.176815 4 H s - 6 0.175523 1 Li s 31 0.161187 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.630220D-01 - MO Center= -5.2D-02, -1.4D+00, 9.1D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.352036 2 H s 52 -0.325759 4 H s - 31 0.194591 2 H s 51 -0.182166 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.588022D-01 - MO Center= -9.9D-02, -4.6D-01, -1.9D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.526766 5 Li s 65 0.479184 5 Li s - 127 0.371090 7 Li s 123 0.342248 7 Li s - 53 -0.227743 4 H s 102 -0.225476 6 Li s - 68 -0.211429 5 Li pz 73 0.188193 5 Li s - 98 -0.164428 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.553741D-01 - MO Center= -1.8D+00, -4.3D-01, 1.2D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.598499 7 Li s 73 0.566709 5 Li s - 127 -0.491620 7 Li s 123 -0.478623 7 Li s - 69 0.358494 5 Li s 65 0.342400 5 Li s - 33 0.261856 2 H s 124 0.232165 7 Li px - 15 -0.217171 1 Li px 53 -0.206977 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.459364D-01 - MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.670288 6 Li s 102 0.417336 6 Li s - 94 0.322947 6 Li s 14 -0.235845 1 Li s - 6 -0.194056 1 Li s 10 -0.185186 1 Li s - 99 0.165207 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.282098D-01 - MO Center= -5.7D-01, -2.5D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.939738 1 Li s 10 0.675112 1 Li s - 102 -0.322723 6 Li s 33 -0.281491 2 H s - 53 -0.277415 4 H s 131 -0.264005 7 Li s - 73 -0.262516 5 Li s 98 0.232488 6 Li s - 6 0.175958 1 Li s 100 -0.167084 6 Li py - - Vector 12 Occ=0.000000D+00 E=-1.188778D-01 - MO Center= -5.5D-01, -7.3D-01, -7.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.494968 1 Li s 14 0.390606 1 Li s - 100 0.229517 6 Li py 70 -0.214893 5 Li px - 130 -0.192568 7 Li pz 131 -0.193528 7 Li s - 73 -0.189370 5 Li s 99 0.160096 6 Li px - 101 0.159817 6 Li pz 71 0.154207 5 Li py - - Vector 13 Occ=0.000000D+00 E=-1.087246D-01 - MO Center= -5.9D-02, -7.2D-01, -7.1D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.092413 7 Li s 73 1.073242 5 Li s - 53 -0.663021 4 H s 33 0.627836 2 H s - 17 0.475695 1 Li pz 15 -0.454805 1 Li px - 101 -0.392221 6 Li pz 99 0.376414 6 Li px - 72 0.246099 5 Li pz 128 -0.223349 7 Li px - - Vector 14 Occ=0.000000D+00 E=-1.021596D-01 - MO Center= -4.1D-01, -1.3D+00, -3.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.433114 5 Li py 129 -0.422191 7 Li py - 99 -0.249641 6 Li px 101 0.234725 6 Li pz - 70 -0.214314 5 Li px 130 0.213449 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-9.358936D-02 - MO Center= 5.7D-01, -6.1D-01, 6.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.150064 6 Li s 14 -1.730008 1 Li s - 43 -0.863447 3 H s 100 0.843873 6 Li py - 150 0.743602 8 H s 98 -0.476214 6 Li s - 103 -0.341358 6 Li px 12 -0.323078 1 Li py - 105 -0.323580 6 Li pz 17 -0.310545 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.866890D-02 - MO Center= -1.9D-01, -6.0D-01, -7.3D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.848797 6 Li s 14 -1.367275 1 Li s - 33 -0.868887 2 H s 53 -0.817871 4 H s - 72 0.513444 5 Li pz 128 0.503668 7 Li px - 69 0.495886 5 Li s 127 0.494016 7 Li s - 103 -0.432667 6 Li px 12 -0.420673 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.564180D-02 - MO Center= 4.1D-01, -1.0D+00, 3.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.267408 5 Li s 53 -1.244335 4 H s - 33 1.226545 2 H s 131 -0.999399 7 Li s - 101 -0.850069 6 Li pz 99 0.828206 6 Li px - 70 -0.455139 5 Li px 130 0.435629 7 Li pz - 76 0.368882 5 Li pz 74 -0.360098 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.439871D-02 - MO Center= 2.3D-01, -5.5D-01, 2.9D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.981122 6 Li s 73 -2.400352 5 Li s - 131 -2.279231 7 Li s 150 1.057478 8 H s - 43 -0.970847 3 H s 69 -0.786108 5 Li s - 14 0.704791 1 Li s 127 -0.707544 7 Li s - 76 -0.644427 5 Li pz 104 0.643505 6 Li py - - Vector 19 Occ=0.000000D+00 E=-6.965563D-02 - MO Center= 1.7D+00, 5.3D-01, 1.6D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.063596 1 Li s 102 -7.015332 6 Li s - 103 0.944026 6 Li px 150 -0.948144 8 H s - 105 0.923749 6 Li pz 98 0.826341 6 Li s - 15 0.795757 1 Li px 10 0.736602 1 Li s - 43 0.725599 3 H s 73 -0.694931 5 Li s - - Vector 20 Occ=0.000000D+00 E=-6.638749D-02 - MO Center= -8.3D-01, -1.1D+00, -8.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.722274 6 Li s 14 -3.990106 1 Li s - 15 -1.269352 1 Li px 17 -1.252279 1 Li pz - 73 -0.990047 5 Li s 43 -0.823477 3 H s - 131 -0.723185 7 Li s 13 -0.713180 1 Li pz - 98 0.696150 6 Li s 11 -0.675890 1 Li px - - Vector 21 Occ=0.000000D+00 E=-6.358770D-02 - MO Center= 1.4D-01, -5.3D-01, -1.7D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.440572 1 Li s 73 -4.387995 5 Li s - 102 4.289227 6 Li s 131 -4.126864 7 Li s - 98 2.012999 6 Li s 33 -1.510041 2 H s - 53 -1.491429 4 H s 43 -1.387587 3 H s - 76 -0.985088 5 Li pz 150 0.985800 8 H s - - Vector 22 Occ=0.000000D+00 E=-5.845725D-02 - MO Center= 5.1D-01, 6.7D-02, 4.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.070551 7 Li s 73 2.987819 5 Li s - 105 1.641579 6 Li pz 103 -1.479773 6 Li px - 132 -1.247230 7 Li px 76 1.225313 5 Li pz - 101 1.201926 6 Li pz 99 -1.143805 6 Li px - 15 0.858117 1 Li px 17 -0.860323 1 Li pz - - Vector 23 Occ=0.000000D+00 E=-5.369875D-02 - MO Center= -1.1D+00, -1.0D+00, -1.1D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.626999 1 Li s 102 -1.551765 6 Li s - 10 0.839310 1 Li s 98 0.820384 6 Li s - 103 0.579553 6 Li px 131 0.564299 7 Li s - 74 0.556713 5 Li px 134 0.552148 7 Li pz - 15 -0.547626 1 Li px 69 -0.498184 5 Li s - - Vector 24 Occ=0.000000D+00 E=-5.098536D-02 - MO Center= 2.4D+00, -4.0D-01, 2.2D+00, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.297735 6 Li s 14 -14.734360 1 Li s - 103 -3.578740 6 Li px 10 -3.431172 1 Li s - 105 -3.383247 6 Li pz 98 3.240570 6 Li s - 17 -2.288761 1 Li pz 15 -2.193130 1 Li px - 43 -1.829329 3 H s 150 1.815861 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.953009D-02 - MO Center= -1.6D+00, 4.5D-02, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.326342 5 Li s 131 -1.747814 7 Li s - 76 1.390141 5 Li pz 132 -1.238758 7 Li px - 103 -1.016657 6 Li px 105 0.905290 6 Li pz - 69 0.880488 5 Li s 14 -0.872311 1 Li s - 72 0.850151 5 Li pz 127 -0.811363 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.745577D-02 - MO Center= -1.6D+00, -2.2D+00, -2.0D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.650466 1 Li s 131 -3.529711 7 Li s - 102 -3.222801 6 Li s 73 -3.103299 5 Li s - 10 2.643344 1 Li s 16 1.670262 1 Li py - 17 1.284559 1 Li pz 134 1.217964 7 Li pz - 74 1.197610 5 Li px 33 -0.941940 2 H s - - Vector 27 Occ=0.000000D+00 E=-4.567717D-02 - MO Center= -1.1D+00, -2.4D+00, -7.9D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 1.413675 6 Li pz 15 1.306317 1 Li px - 102 -1.153867 6 Li s 14 1.109590 1 Li s - 103 -1.013452 6 Li px 17 -0.962573 1 Li pz - 75 -0.707640 5 Li py 133 0.624317 7 Li py - 73 0.530502 5 Li s 131 -0.527280 7 Li s - - Vector 28 Occ=0.000000D+00 E=-4.277833D-02 - MO Center= 4.4D-01, -1.3D+00, 7.2D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.062070 1 Li px 17 -1.976565 1 Li pz - 105 1.879838 6 Li pz 103 -1.840087 6 Li px - 131 -1.236811 7 Li s 132 -1.071065 7 Li px - 133 -0.998337 7 Li py 75 0.990260 5 Li py - 76 0.943609 5 Li pz 14 0.666002 1 Li s - - Vector 29 Occ=0.000000D+00 E=-3.773118D-02 - MO Center= -1.5D-02, -8.1D-01, 2.6D-02, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.496601 1 Li s 102 -10.196169 6 Li s - 131 -8.799858 7 Li s 73 -8.236039 5 Li s - 16 4.682904 1 Li py 17 2.398969 1 Li pz - 15 2.044879 1 Li px 103 1.941206 6 Li px - 104 1.895745 6 Li py 105 1.843332 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-3.746951D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.834881 6 Li s 131 -8.495702 7 Li s - 73 -7.721095 5 Li s 14 6.725173 1 Li s - 16 3.026483 1 Li py 132 -2.239801 7 Li px - 76 -2.202744 5 Li pz 105 -1.460232 6 Li pz - 104 -1.426500 6 Li py 103 -1.352002 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.227428D-02 - MO Center= -1.3D-01, -1.3D+00, 1.1D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.941487 1 Li s 73 -15.707749 5 Li s - 131 -15.355577 7 Li s 102 -13.388513 6 Li s - 15 5.648949 1 Li px 17 5.378464 1 Li pz - 76 -4.278567 5 Li pz 132 -4.298777 7 Li px - 10 3.997867 1 Li s 98 -2.777939 6 Li s - - Vector 32 Occ=0.000000D+00 E=-2.896440D-02 - MO Center= -1.3D+00, -1.3D+00, -1.4D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.886977 1 Li s 102 -21.649331 6 Li s - 73 -11.740702 5 Li s 15 4.451636 1 Li px - 103 3.832294 6 Li px 10 3.768117 1 Li s - 105 3.442810 6 Li pz 131 -3.265263 7 Li s - 74 2.762146 5 Li px 16 2.362923 1 Li py - - Vector 33 Occ=0.000000D+00 E=-2.859029D-02 - MO Center= -5.5D-01, -2.8D+00, -4.4D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 49.767363 5 Li s 131 -48.918881 7 Li s - 17 20.708967 1 Li pz 15 -20.528591 1 Li px - 74 -6.854635 5 Li px 134 6.743747 7 Li pz - 76 6.255823 5 Li pz 132 -6.031361 7 Li px - 75 -5.251094 5 Li py 133 5.220888 7 Li py - - Vector 34 Occ=0.000000D+00 E=-2.675069D-02 - MO Center= 2.5D-01, 1.8D-01, -8.3D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.304833 1 Li s 102 -26.143482 6 Li s - 131 -7.570132 7 Li s 73 -5.969606 5 Li s - 105 5.322748 6 Li pz 15 3.845972 1 Li px - 74 3.348904 5 Li px 10 -3.029393 1 Li s - 16 3.023688 1 Li py 103 3.036865 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.664743D-02 - MO Center= -6.7D-01, -3.4D-01, 7.3D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.938661 7 Li s 73 -11.758440 5 Li s - 14 -10.123078 1 Li s 17 -9.075712 1 Li pz - 102 7.791065 6 Li s 15 6.985028 1 Li px - 134 -5.265509 7 Li pz 103 -5.019343 6 Li px - 74 4.162140 5 Li px 105 2.656226 6 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.550713D-02 - MO Center= -1.4D+00, -1.0D+00, -1.3D+00, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 36.633014 6 Li s 131 -17.485956 7 Li s - 73 -16.700418 5 Li s 105 -5.685431 6 Li pz - 15 -5.361081 1 Li px 103 -5.309444 6 Li px - 17 -4.425132 1 Li pz 98 4.406295 6 Li s - 76 -3.787618 5 Li pz 132 -3.637962 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.394809D-02 - MO Center= -1.5D+00, -4.8D-01, -1.9D+00, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.296855 5 Li s 131 -15.157164 7 Li s - 76 5.071555 5 Li pz 132 -4.884048 7 Li px - 103 -3.549170 6 Li px 105 3.132426 6 Li pz - 53 2.947220 4 H s 33 -2.817223 2 H s - 15 -1.957700 1 Li px 13 1.631833 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.274360D-02 - MO Center= 2.3D+00, -9.3D-01, 2.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.942317 6 Li s 73 -12.078625 5 Li s - 131 -11.095938 7 Li s 14 7.946617 1 Li s - 98 -7.579594 6 Li s 10 6.088378 1 Li s - 103 -4.022219 6 Li px 105 -3.961209 6 Li pz - 99 2.778408 6 Li px 101 2.565337 6 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.590385D-02 - MO Center= -1.7D+00, -6.9D-01, -1.8D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.437125 1 Li s 73 -22.384836 5 Li s - 131 -21.873825 7 Li s 16 6.080576 1 Li py - 102 5.757907 6 Li s 74 4.379844 5 Li px - 76 -4.342540 5 Li pz 10 -4.299557 1 Li s - 132 -4.293513 7 Li px 134 4.244425 7 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.472050D-02 - MO Center= -2.9D-01, 4.1D-01, -3.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.884198 7 Li s 73 19.630008 5 Li s - 17 9.501070 1 Li pz 15 -9.243033 1 Li px - 69 -5.829430 5 Li s 127 5.754240 7 Li s - 13 -4.379962 1 Li pz 11 4.183527 1 Li px - 134 3.983026 7 Li pz 74 -3.914735 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.125449D-02 - MO Center= -3.8D-02, 2.8D-01, 1.1D-02, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.197720 1 Li s 98 -6.209384 6 Li s - 10 6.059704 1 Li s 102 -4.255566 6 Li s - 11 2.093891 1 Li px 13 1.944712 1 Li pz - 16 1.828050 1 Li py 99 1.801489 6 Li px - 101 1.767553 6 Li pz 150 1.758120 8 H s - - Vector 42 Occ=0.000000D+00 E=-1.815960D-03 - MO Center= -3.9D-02, -1.8D+00, -3.6D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.357810 1 Li s 131 -4.414403 7 Li s - 73 -3.460601 5 Li s 102 3.041009 6 Li s - 53 1.484409 4 H s 132 -1.105916 7 Li px - 76 -1.082516 5 Li pz 10 -0.928220 1 Li s - 33 0.838573 2 H s 12 0.814071 1 Li py - - Vector 43 Occ=0.000000D+00 E= 4.065844D-03 - MO Center= 1.4D+00, 2.5D-01, 3.6D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.278358 6 Li s 14 -23.055645 1 Li s - 131 -6.793690 7 Li s 73 6.539516 5 Li s - 15 -5.298003 1 Li px 103 -4.955115 6 Li px - 69 -4.540155 5 Li s 105 -4.562461 6 Li pz - 53 4.162051 4 H s 127 -3.047197 7 Li s - - Vector 44 Occ=0.000000D+00 E= 5.066543D-03 - MO Center= -3.5D-01, -2.4D+00, 1.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 27.345254 5 Li s 131 -25.479835 7 Li s - 17 13.156502 1 Li pz 15 -11.695864 1 Li px - 102 -7.415186 6 Li s 33 -5.889503 2 H s - 14 4.839574 1 Li s 53 4.861176 4 H s - 134 3.725665 7 Li pz 74 -3.604215 5 Li px - - Vector 45 Occ=0.000000D+00 E= 7.586574D-03 - MO Center= -1.7D+00, -1.3D+00, -2.0D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.344264 1 Li s 102 -6.809435 6 Li s - 73 -3.767093 5 Li s 131 2.469524 7 Li s - 103 2.288263 6 Li px 33 2.132046 2 H s - 69 2.085389 5 Li s 10 -1.827988 1 Li s - 17 1.788897 1 Li pz 128 1.734886 7 Li px - - Vector 46 Occ=0.000000D+00 E= 7.778991D-03 - MO Center= -5.6D-01, -1.6D+00, -1.4D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.544957 1 Li s 102 -11.180459 6 Li s - 15 3.551740 1 Li px 105 3.268766 6 Li pz - 127 2.194654 7 Li s 10 -1.906084 1 Li s - 72 1.685081 5 Li pz 11 -1.500289 1 Li px - 33 -1.489701 2 H s 53 1.419612 4 H s - - Vector 47 Occ=0.000000D+00 E= 1.551685D-02 - MO Center= -8.2D-01, -3.2D-01, -6.5D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 12.887385 7 Li s 73 -11.560199 5 Li s - 17 -3.605990 1 Li pz 53 -3.292380 4 H s - 15 3.201113 1 Li px 33 2.928876 2 H s - 132 2.250050 7 Li px 134 -2.146262 7 Li pz - 14 -2.084843 1 Li s 76 -2.023543 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.763622D-02 - MO Center= 5.9D-01, -1.5D+00, 6.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.739668 6 Li s 73 -18.522653 5 Li s - 131 -18.586228 7 Li s 14 15.095447 1 Li s - 98 -7.447857 6 Li s 76 -4.569266 5 Li pz - 132 -4.491917 7 Li px 105 -3.269456 6 Li pz - 103 -3.175033 6 Li px 16 3.077413 1 Li py - - Vector 49 Occ=0.000000D+00 E= 2.366044D-02 - MO Center= -9.7D-01, -1.3D+00, -8.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.608138 1 Li s 102 -31.911998 6 Li s - 17 5.889580 1 Li pz 15 5.428562 1 Li px - 103 5.372219 6 Li px 98 5.201839 6 Li s - 10 -5.151760 1 Li s 105 5.144696 6 Li pz - 16 3.413123 1 Li py 131 -2.297308 7 Li s - - Vector 50 Occ=0.000000D+00 E= 2.910688D-02 - MO Center= -1.2D+00, -9.4D-01, -5.0D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 25.882066 7 Li s 73 -22.367673 5 Li s - 17 -10.977123 1 Li pz 15 10.430241 1 Li px - 134 -4.659216 7 Li pz 53 4.515986 4 H s - 14 -4.427209 1 Li s 33 -4.157907 2 H s - 74 3.926917 5 Li px 133 -2.657209 7 Li py - - Vector 51 Occ=0.000000D+00 E= 2.970671D-02 - MO Center= -2.5D-01, -8.3D-01, -9.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.818481 1 Li s 73 -25.268101 5 Li s - 102 -8.110445 6 Li s 15 7.561528 1 Li px - 131 6.235090 7 Li s 98 4.055228 6 Li s - 17 -3.973335 1 Li pz 74 3.934013 5 Li px - 127 -3.921309 7 Li s 76 -3.501826 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.016241D-02 - MO Center= -1.2D-01, -9.7D-01, 6.0D-03, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 26.852206 7 Li s 73 -21.142464 5 Li s - 14 -8.509716 1 Li s 17 -8.042146 1 Li pz - 15 6.943343 1 Li px 69 4.665442 5 Li s - 132 4.675881 7 Li px 76 -4.000361 5 Li pz - 105 -3.866896 6 Li pz 127 -3.166833 7 Li s - - Vector 53 Occ=0.000000D+00 E= 3.410841D-02 - MO Center= -2.2D-01, -2.2D+00, 6.5D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.848165 1 Li s 102 -14.257073 6 Li s - 131 -11.864800 7 Li s 73 -7.498775 5 Li s - 33 4.475750 2 H s 98 -4.077324 6 Li s - 53 3.625019 4 H s 17 3.503066 1 Li pz - 134 2.445974 7 Li pz 105 2.307525 6 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.897731D-02 - MO Center= -7.1D-01, -1.4D+00, -6.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.212737 1 Li s 131 -12.660686 7 Li s - 73 -12.552673 5 Li s 10 -10.275257 1 Li s - 33 -5.733446 2 H s 53 -5.389640 4 H s - 127 5.088615 7 Li s 69 5.055362 5 Li s - 98 4.151272 6 Li s 16 2.838082 1 Li py - - Vector 55 Occ=0.000000D+00 E= 5.595616D-02 - MO Center= -7.6D-01, -1.2D+00, -7.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.097967 1 Li s 98 -7.353341 6 Li s - 131 -7.286099 7 Li s 73 -6.199540 5 Li s - 53 5.429020 4 H s 33 5.066025 2 H s - 102 2.964953 6 Li s 16 2.665234 1 Li py - 101 1.975955 6 Li pz 99 1.900490 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.314270D-02 - MO Center= -4.5D-02, -6.6D-01, -2.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.474631 5 Li s 131 -6.140103 7 Li s - 33 -5.525646 2 H s 69 -4.922709 5 Li s - 127 4.606078 7 Li s 53 4.468356 4 H s - 17 1.978916 1 Li pz 15 -1.942993 1 Li px - 72 -1.784838 5 Li pz 74 -1.729116 5 Li px - - Vector 57 Occ=0.000000D+00 E= 7.498731D-02 - MO Center= -3.4D-01, -4.3D-01, -4.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.496205 1 Li s 53 -5.850884 4 H s - 33 -5.528100 2 H s 102 4.053465 6 Li s - 14 -3.144194 1 Li s 11 1.933738 1 Li px - 13 1.796987 1 Li pz 150 -1.644160 8 H s - 94 1.560296 6 Li s 43 1.448783 3 H s - - Vector 58 Occ=0.000000D+00 E= 8.020779D-02 - MO Center= 2.2D-01, 1.6D+00, 1.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.322399 6 Li s 73 -7.054052 5 Li s - 53 6.059479 4 H s 33 5.887316 2 H s - 131 -5.627502 7 Li s 150 -4.110079 8 H s - 43 3.703520 3 H s 10 -3.181367 1 Li s - 127 -3.188673 7 Li s 103 -2.915056 6 Li px - - Vector 59 Occ=0.000000D+00 E= 8.257593D-02 - MO Center= -5.8D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.920967 7 Li s 73 -5.727967 5 Li s - 69 4.976980 5 Li s 127 -4.599510 7 Li s - 13 4.162516 1 Li pz 11 -3.771439 1 Li px - 15 3.408712 1 Li px 17 -3.318151 1 Li pz - 130 1.780809 7 Li pz 70 -1.762540 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.114592D-02 - MO Center= 9.2D-02, 1.1D-01, 4.6D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.452214 1 Li s 102 -6.380626 6 Li s - 98 -5.404739 6 Li s 10 3.053990 1 Li s - 43 -2.562032 3 H s 150 2.513046 8 H s - 33 2.330487 2 H s 53 2.305620 4 H s - 131 -1.851523 7 Li s 99 1.839331 6 Li px - - Vector 61 Occ=0.000000D+00 E= 1.053525D-01 - MO Center= -5.3D-01, -9.0D-01, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.746062 2 H s 53 -2.752248 4 H s - 13 -0.995371 1 Li pz 11 0.849517 1 Li px - 32 -0.826595 2 H s 52 0.780999 4 H s - 143 -0.533854 7 Li dxz 85 0.522402 5 Li dxz - 83 0.510175 5 Li dxx 146 -0.491562 7 Li dzz - - Vector 62 Occ=0.000000D+00 E= 1.216290D-01 - MO Center= -1.3D-01, -1.2D+00, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.691938 2 H s 10 3.465437 1 Li s - 53 -2.817889 4 H s 13 1.321543 1 Li pz - 94 1.240169 6 Li s 11 0.893958 1 Li px - 102 -0.878002 6 Li s 95 -0.830590 6 Li px - 101 0.758358 6 Li pz 98 -0.739875 6 Li s - - Vector 63 Occ=0.000000D+00 E= 1.265857D-01 - MO Center= -8.5D-01, -9.0D-01, -6.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.613019 5 Li s 131 -3.436622 7 Li s - 127 2.741363 7 Li s 69 -2.603389 5 Li s - 11 2.336778 1 Li px 13 -2.129455 1 Li pz - 15 -1.830514 1 Li px 17 1.805743 1 Li pz - 143 0.873301 7 Li dxz 33 -0.863838 2 H s - - Vector 64 Occ=0.000000D+00 E= 1.320530D-01 - MO Center= -4.0D-01, -1.2D+00, -1.1D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.741022 4 H s 33 -5.097719 2 H s - 73 1.482349 5 Li s 131 -1.414283 7 Li s - 65 -0.906459 5 Li s 97 0.856590 6 Li pz - 68 -0.834870 5 Li pz 95 -0.825839 6 Li px - 123 0.813420 7 Li s 144 0.812976 7 Li dyy - - Vector 65 Occ=0.000000D+00 E= 1.340545D-01 - MO Center= -3.4D-01, -1.1D+00, -5.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.768357 1 Li s 98 -2.627751 6 Li s - 33 2.140531 2 H s 14 1.549663 1 Li s - 102 -1.550358 6 Li s 127 -1.462035 7 Li s - 69 -1.370510 5 Li s 53 1.188657 4 H s - 99 1.078773 6 Li px 101 0.958698 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.495445D-01 - MO Center= -6.0D-01, -9.1D-01, -6.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -3.579527 6 Li s 53 3.461932 4 H s - 33 3.013170 2 H s 10 2.795124 1 Li s - 69 -1.219154 5 Li s 84 1.116112 5 Li dxy - 145 1.111690 7 Li dyz 127 -1.070819 7 Li s - 94 -0.936953 6 Li s 12 0.929108 1 Li py - - Vector 67 Occ=0.000000D+00 E= 1.740529D-01 - MO Center= -1.4D-01, -1.1D+00, 1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.468277 4 H s 33 1.381706 2 H s - 131 1.239826 7 Li s 142 1.163047 7 Li dxy - 52 -1.096250 4 H s 32 1.062818 2 H s - 113 0.968977 6 Li dxy 73 -0.958795 5 Li s - 102 -0.919571 6 Li s 87 -0.850821 5 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.770583D-01 - MO Center= -1.9D-01, -8.2D-01, -4.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.030809 6 Li s 14 -3.058338 1 Li s - 10 2.060082 1 Li s 98 -1.675774 6 Li s - 73 -1.183658 5 Li s 87 -1.084392 5 Li dyz - 105 -0.920670 6 Li pz 103 -0.848686 6 Li px - 17 -0.742941 1 Li pz 11 0.717677 1 Li px - - Vector 69 Occ=0.000000D+00 E= 2.066954D-01 - MO Center= -1.5D-02, -1.2D+00, -2.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 -3.174434 5 Li s 127 -3.170256 7 Li s - 10 2.905878 1 Li s 33 2.528272 2 H s - 53 2.230360 4 H s 14 1.734464 1 Li s - 72 -1.233993 5 Li pz 128 -1.230458 7 Li px - 114 1.206674 6 Li dxz 94 -1.154810 6 Li s - - Vector 70 Occ=0.000000D+00 E= 2.217813D-01 - MO Center= -3.8D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.266106 4 H s 131 -4.156489 7 Li s - 73 3.217122 5 Li s 33 -2.632060 2 H s - 17 2.111907 1 Li pz 15 -1.918784 1 Li px - 52 1.522612 4 H s 7 -1.510547 1 Li px - 98 -1.298711 6 Li s 9 1.156716 1 Li pz - - Vector 71 Occ=0.000000D+00 E= 2.230434D-01 - MO Center= 6.2D-02, -1.1D+00, 1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.724148 1 Li s 98 -3.535031 6 Li s - 73 -2.809658 5 Li s 131 -2.370528 7 Li s - 127 1.548721 7 Li s 69 1.331581 5 Li s - 115 0.978314 6 Li dyy 99 0.950336 6 Li px - 128 0.882847 7 Li px 101 0.808645 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.297155D-01 - MO Center= -2.0D-01, -1.5D+00, -1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.524901 2 H s 98 -8.085235 6 Li s - 53 7.909007 4 H s 14 4.358507 1 Li s - 6 -2.336390 1 Li s 73 -2.282239 5 Li s - 94 -1.911096 6 Li s 99 1.918316 6 Li px - 131 -1.730656 7 Li s 65 -1.644419 5 Li s - - Vector 73 Occ=0.000000D+00 E= 2.448980D-01 - MO Center= -3.0D-02, -1.0D+00, 4.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.074764 2 H s 127 -3.048630 7 Li s - 69 2.918166 5 Li s 53 -2.749678 4 H s - 73 -2.604216 5 Li s 32 1.857629 2 H s - 131 1.809457 7 Li s 52 -1.490545 4 H s - 124 -1.231954 7 Li px 72 1.185594 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.565268D-01 - MO Center= -9.3D-01, -1.6D+00, -9.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.572406 2 H s 24 1.478771 1 Li dxx - 29 -1.447510 1 Li dzz 52 -1.262079 4 H s - 7 0.656376 1 Li px 9 -0.510280 1 Li pz - 95 0.495795 6 Li px 33 0.479310 2 H s - 124 -0.435034 7 Li px 83 0.430094 5 Li dxx - - Vector 75 Occ=0.000000D+00 E= 2.644771D-01 - MO Center= -3.4D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.341374 1 Li s 102 -4.283527 6 Li s - 53 -1.954336 4 H s 33 -1.833898 2 H s - 116 1.246514 6 Li dyz 113 1.234000 6 Li dxy - 25 1.214589 1 Li dxy 28 1.199395 1 Li dyz - 98 1.022923 6 Li s 27 0.962785 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.756164D-01 - MO Center= 4.4D-01, -9.9D-01, 1.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.920739 6 Li s 94 -5.524261 6 Li s - 52 4.265785 4 H s 97 3.940482 6 Li pz - 53 3.913207 4 H s 95 3.918551 6 Li px - 32 3.570015 2 H s 33 3.409633 2 H s - 65 -2.993091 5 Li s 131 -2.617602 7 Li s - - Vector 77 Occ=0.000000D+00 E= 2.889333D-01 - MO Center= -1.9D-01, -1.1D+00, -4.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.490660 1 Li s 102 -10.686909 6 Li s - 10 -5.820763 1 Li s 131 -4.709258 7 Li s - 6 -4.160710 1 Li s 7 -3.834844 1 Li px - 9 -3.804762 1 Li pz 53 3.721786 4 H s - 52 3.524904 4 H s 95 -3.427246 6 Li px - - Vector 78 Occ=0.000000D+00 E= 2.972390D-01 - MO Center= -4.7D-01, -1.3D+00, -2.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.974968 5 Li s 33 -6.673540 2 H s - 131 -6.406812 7 Li s 32 -5.976708 2 H s - 53 4.735479 4 H s 52 4.658681 4 H s - 14 -4.273618 1 Li s 97 3.313651 6 Li pz - 124 3.319823 7 Li px 123 2.977176 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.303220D-01 - MO Center= -8.3D-01, -1.2D+00, -6.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.507660 7 Li s 73 -3.172032 5 Li s - 127 -2.009652 7 Li s 17 -1.795081 1 Li pz - 15 1.778628 1 Li px 28 1.583844 1 Li dyz - 25 -1.552944 1 Li dxy 69 1.553212 5 Li s - 7 -1.459901 1 Li px 9 1.369725 1 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.304581D-01 - MO Center= -7.5D-01, -7.4D-01, -6.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.682072 6 Li s 73 5.258429 5 Li s - 131 5.047535 7 Li s 14 -4.518275 1 Li s - 10 3.340720 1 Li s 123 -2.887845 7 Li s - 65 -2.782445 5 Li s 26 -2.302406 1 Li dxz - 53 -1.747090 4 H s 69 -1.732803 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.451634D-01 - MO Center= -9.2D-02, 1.4D+00, -4.4D-03, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.841125 1 Li s 102 -6.278903 6 Li s - 73 -2.922219 5 Li s 6 -2.458261 1 Li s - 98 2.432553 6 Li s 10 -2.149256 1 Li s - 131 -2.147368 7 Li s 33 -2.072358 2 H s - 53 -1.638460 4 H s 95 -1.432629 6 Li px - - Vector 82 Occ=0.000000D+00 E= 3.530548D-01 - MO Center= -9.0D-02, -1.7D-01, -5.1D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.747017 6 Li s 10 2.653202 1 Li s - 73 1.962988 5 Li s 131 1.717797 7 Li s - 53 1.566175 4 H s 14 -1.535976 1 Li s - 6 1.486813 1 Li s 33 1.481075 2 H s - 26 -1.238848 1 Li dxz 69 -1.069323 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.576880D-01 - MO Center= -4.2D-01, -4.5D-01, -3.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.493395 7 Li s 73 11.365178 5 Li s - 17 4.040602 1 Li pz 15 -3.954355 1 Li px - 53 -3.818379 4 H s 33 3.760858 2 H s - 123 2.310318 7 Li s 52 -2.281135 4 H s - 32 2.256714 2 H s 65 -2.110311 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.651444D-01 - MO Center= -5.9D-01, -9.0D-01, -7.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.064444 5 Li py 125 -1.030122 7 Li py - 63 -0.820924 5 Li py 71 -0.811404 5 Li py - 121 0.774949 7 Li py 129 0.777474 7 Li py - 66 -0.736020 5 Li px 32 -0.722243 2 H s - 126 0.707439 7 Li pz 73 -0.628680 5 Li s - - Vector 85 Occ=0.000000D+00 E= 3.698164D-01 - MO Center= -3.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.562244 1 Li s 102 -4.411916 6 Li s - 33 -2.896370 2 H s 73 -2.764044 5 Li s - 53 -2.593425 4 H s 131 -2.449489 7 Li s - 6 -1.403002 1 Li s 69 1.298267 5 Li s - 112 1.221471 6 Li dxx 127 1.176672 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.768241D-01 - MO Center= -6.0D-01, -9.5D-01, -4.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.181589 1 Li s 73 -2.611204 5 Li s - 98 -2.493564 6 Li s 131 -2.360463 7 Li s - 53 2.134606 4 H s 102 -2.052759 6 Li s - 33 1.978409 2 H s 94 -1.678164 6 Li s - 10 1.483831 1 Li s 32 1.107352 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.858874D-01 - MO Center= -6.6D-01, -9.0D-01, 7.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.866919 1 Li s 102 2.797425 6 Li s - 53 -2.728149 4 H s 131 -2.731460 7 Li s - 73 -2.623949 5 Li s 94 -1.882493 6 Li s - 117 1.792221 6 Li dzz 98 -1.354848 6 Li s - 115 1.358178 6 Li dyy 11 1.172884 1 Li px - - Vector 88 Occ=0.000000D+00 E= 3.866294D-01 - MO Center= 7.5D-01, -8.8D-01, -9.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.217125 6 Li s 131 -3.060039 7 Li s - 73 -3.001036 5 Li s 33 -2.542909 2 H s - 14 2.218696 1 Li s 94 -2.175519 6 Li s - 112 1.959357 6 Li dxx 98 -1.681017 6 Li s - 115 1.591007 6 Li dyy 9 -1.291715 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.932695D-01 - MO Center= 4.2D-01, -1.3D+00, 4.7D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -4.293903 6 Li s 14 4.103922 1 Li s - 96 1.417469 6 Li py 100 -1.111829 6 Li py - 92 -1.067770 6 Li py 98 0.996074 6 Li s - 65 -0.918755 5 Li s 123 -0.888919 7 Li s - 15 0.836431 1 Li px 17 0.835814 1 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.072650D-01 - MO Center= -5.3D-01, -1.0D+00, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.184260 4 H s 32 2.076627 2 H s - 97 -2.043371 6 Li pz 95 1.804839 6 Li px - 53 -1.682616 4 H s 33 1.610436 2 H s - 66 -1.601905 5 Li px 126 1.588457 7 Li pz - 146 -1.361511 7 Li dzz 83 1.345406 5 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.155008D-01 - MO Center= -7.5D-01, -1.7D+00, -7.6D-01, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.857214 1 Li s 73 -1.579983 5 Li s - 131 -1.487811 7 Li s 8 -1.332667 1 Li py - 4 1.067042 1 Li py 12 1.033838 1 Li py - 6 -0.993325 1 Li s 29 0.823503 1 Li dzz - 24 0.786799 1 Li dxx 26 -0.741144 1 Li dxz - - Vector 92 Occ=0.000000D+00 E= 4.253832D-01 - MO Center= -8.6D-02, -1.5D+00, -6.0D-02, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.555209 1 Li dxz 95 3.090770 6 Li px - 97 2.749813 6 Li pz 9 2.640653 1 Li pz - 7 2.563989 1 Li px 114 -2.567707 6 Li dxz - 6 2.278261 1 Li s 112 -2.068907 6 Li dxx - 117 -1.869831 6 Li dzz 33 1.810449 2 H s - - Vector 93 Occ=0.000000D+00 E= 4.523434D-01 - MO Center= -3.5D-01, -1.5D+00, -5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.618391 2 H s 33 4.406322 2 H s - 52 4.297581 4 H s 53 4.046651 4 H s - 26 -3.085559 1 Li dxz 68 -3.079454 5 Li pz - 98 -2.783551 6 Li s 124 -2.770757 7 Li px - 88 -2.492472 5 Li dzz 102 2.252573 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.607227D-01 - MO Center= 6.2D-01, 3.8D+00, 6.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.787339 5 Li s 131 -0.750944 7 Li s - 69 0.672717 5 Li s 127 -0.674869 7 Li s - 154 -0.410216 8 H px 156 0.404732 8 H pz - 47 -0.401791 3 H px 49 0.396404 3 H pz - 72 0.315428 5 Li pz 125 0.307178 7 Li py - - Vector 95 Occ=0.000000D+00 E= 4.683639D-01 - MO Center= -7.3D-01, -1.5D+00, -4.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.678958 2 H s 52 -5.335974 4 H s - 9 -4.912337 1 Li pz 7 4.232989 1 Li px - 13 2.435586 1 Li pz 131 2.326096 7 Li s - 11 -2.213877 1 Li px 73 -2.043031 5 Li s - 97 -2.024643 6 Li pz 127 -2.030747 7 Li s - - Vector 96 Occ=0.000000D+00 E= 4.700552D-01 - MO Center= -2.8D-01, -6.4D-01, -6.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 4.060525 1 Li dxx 52 -3.902880 4 H s - 29 3.689149 1 Li dzz 7 3.343391 1 Li px - 98 2.915308 6 Li s 10 -2.478388 1 Li s - 6 -2.409118 1 Li s 32 -2.345596 2 H s - 27 2.160389 1 Li dyy 9 1.988911 1 Li pz - - Vector 97 Occ=0.000000D+00 E= 4.928378D-01 - MO Center= -1.7D-01, -1.1D+00, 5.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -2.468349 7 Li s 65 2.396089 5 Li s - 141 2.344408 7 Li dxx 124 2.257425 7 Li px - 88 -2.082447 5 Li dzz 68 -1.914689 5 Li pz - 73 1.707561 5 Li s 146 1.670836 7 Li dzz - 131 -1.662294 7 Li s 97 -1.561146 6 Li pz - - Vector 98 Occ=0.000000D+00 E= 5.070016D-01 - MO Center= 4.4D-01, 2.7D+00, 4.7D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.338013 6 Li s 98 -3.374589 6 Li s - 24 1.950407 1 Li dxx 29 1.927254 1 Li dzz - 7 1.702548 1 Li px 33 1.636069 2 H s - 73 -1.623069 5 Li s 53 1.613988 4 H s - 9 1.601260 1 Li pz 131 -1.583276 7 Li s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.749 0.896 0.736 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.898 0.755 0.874 0.949 0.971 0.946 0.745 0.875 0.660 0.702 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 30 29 - overlap 0.612 0.674 0.692 0.659 0.700 0.728 0.898 0.769 0.879 0.833 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 31 35 36 37 34 38 39 40 - overlap 0.630 0.827 0.674 0.866 0.702 0.806 0.754 0.783 0.880 0.973 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 44 42 43 46 49 47 48 50 - overlap 0.928 0.617 0.849 0.647 0.750 0.754 0.561 0.731 0.706 0.705 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 55 56 54 59 58 58 60 - overlap 0.839 0.622 0.921 0.832 0.948 0.812 0.941 0.682 0.703 0.962 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 71 - overlap 0.971 0.956 0.969 0.958 0.981 0.985 0.987 0.983 0.991 0.970 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 - overlap 0.982 0.965 0.823 0.806 0.975 0.977 0.975 0.966 0.978 0.803 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 87 88 89 84 89 90 - overlap 0.928 0.858 0.953 0.664 0.711 0.668 0.584 0.712 0.709 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.803 0.824 0.993 0.910 0.961 0.907 0.997 0.995 0.754 0.754 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.991 0.987 0.999 0.999 0.997 0.996 0.935 0.933 1.000 0.997 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 118 120 122 119 123 - overlap 0.997 0.920 0.832 0.951 0.737 0.559 0.670 0.542 0.854 0.675 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 120 125 126 127 129 128 130 - overlap 0.755 0.600 0.799 0.581 0.582 0.762 0.973 0.779 0.771 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.996 0.978 0.940 0.975 0.935 0.987 1.000 0.993 0.993 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.997 1.000 0.990 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.990 0.997 1.000 0.997 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.51135103 y = -1.55296121 z = -0.50383516 - - moments of inertia (a.u.) - ------------------ - 536.983377649065 -32.907274334057 188.855149515237 - -32.907274334057 679.352040279391 -33.407779615171 - 188.855149515237 -33.407779615171 535.589448522726 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.424155 4.512228 1.344063 -5.432136 - 1 0 1 0 -1.735744 7.859293 6.104784 -15.699821 - 1 0 0 1 0.296778 4.263323 1.380002 -5.346547 - - 2 2 0 0 2.611166 -89.139193 -63.804759 155.555118 - 2 1 1 0 0.025412 -20.563834 -14.894790 35.484036 - 2 1 0 1 -15.934906 32.072640 31.971498 -79.979044 - 2 0 2 0 -11.758371 -105.673596 -96.138019 190.053244 - 2 0 1 1 0.122199 -20.562103 -15.475052 36.159355 - 2 0 0 2 3.450233 -88.534478 -64.593125 156.577837 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.931513 -3.317311 -1.912158 0.001288 -0.000176 0.000830 - 2 h -1.932244 -2.614056 2.209673 0.000920 -0.000222 -0.000635 - 3 h 0.709244 7.521434 0.745449 -0.001106 -0.000159 -0.001122 - 4 h 2.184534 -2.640661 -2.076461 -0.000319 -0.000051 -0.000871 - 5 li 2.848468 -1.405118 -5.642648 -0.000124 0.000221 0.000656 - 6 li 1.993433 -2.380815 1.931462 -0.000757 -0.000239 -0.000305 - 7 li -5.649838 -1.417700 2.922708 -0.000930 0.000653 0.000398 - 8 h 1.824679 7.596295 1.876702 0.001028 -0.000027 0.001049 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.33 | - ---------------------------------------- - | WALL | 0.01 | 4.33 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -29.70807249 -7.0D-05 0.00129 0.00070 0.04263 0.09795 2870.9 - - - Restricting large step in mode 1 eval= 3.9D-04 step=-3.7D-01 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -191199,7 +265017,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -191211,1964 +265029,3175 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2807.6 - Time prior to 1st pass: 2807.6 + Time after variat. SCF: 185.6 + Time prior to 1st pass: 185.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7081408479 -4.56D+01 3.50D-04 3.29D-05 2811.4 - 1.65D-04 2.84D-05 - d= 0,ls=0.0,diis 2 -29.7081877082 -4.69D-05 1.45D-04 1.66D-06 2815.1 - 2.77D-05 8.97D-07 - d= 0,ls=0.0,diis 3 -29.7081850612 2.65D-06 1.27D-04 2.17D-06 2818.8 - 1.04D-05 8.35D-07 - d= 0,ls=0.0,diis 4 -29.7081815568 3.50D-06 8.53D-05 3.12D-06 2822.6 - 6.82D-06 1.06D-06 - d= 0,ls=0.0,diis 5 -29.7081907032 -9.15D-06 2.53D-05 1.19D-07 2826.3 - 3.65D-06 4.56D-08 - d= 0,ls=0.0,diis 6 -29.7081909814 -2.78D-07 9.31D-06 1.33D-08 2829.9 - 1.53D-06 5.08D-09 + d= 0,ls=0.0,diis 1 -29.7082249624 -4.56D+01 1.52D-04 8.59D-06 185.8 + 5.60D-05 7.26D-06 + d= 0,ls=0.0,diis 2 -29.7082332139 -8.25D-06 5.84D-05 1.47D-06 186.0 + 2.30D-05 1.23D-06 + d= 0,ls=0.0,diis 3 -29.7082345233 -1.31D-06 3.87D-05 5.37D-07 186.2 + 9.03D-06 4.04D-07 + d= 0,ls=0.0,diis 4 -29.7082351416 -6.18D-07 3.09D-05 1.45D-07 186.4 + 3.00D-06 5.73D-08 + d= 0,ls=0.0,diis 5 -29.7082349452 1.96D-07 1.99D-05 2.06D-07 186.7 + 2.06D-06 7.13D-08 + d= 0,ls=0.0,diis 6 -29.7082355357 -5.90D-07 5.64D-06 9.14D-09 186.9 + 7.68D-07 2.41D-09 - Total DFT energy = -29.708190981380 - One electron energy = -70.668389723375 - Coulomb energy = 30.852104720713 - Exchange-Corr. energy = -5.830318966797 - Nuclear repulsion energy = 15.938412988079 + Total DFT energy = -29.708235535655 + One electron energy = -70.534934545080 + Coulomb energy = 30.788456429872 + Exchange-Corr. energy = -5.830791175156 + Nuclear repulsion energy = 15.869033754709 - Numeric. integr. density = 14.999995072958 + Numeric. integr. density = 15.000000443572 - Total iterative time = 22.3s + Total iterative time = 1.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782535D+00 - MO Center= -3.0D+00, -8.3D-01, 1.5D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782595D+00 + MO Center= 1.6D+00, -7.4D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587420 7 Li s 119 0.435702 7 Li s + 60 0.587384 5 Li s 61 0.435741 5 Li s + 65 0.091391 5 Li s 73 -0.059526 5 Li s + 88 -0.038441 5 Li dzz 83 -0.037363 5 Li dxx + 86 -0.035752 5 Li dyy 131 0.030779 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782302D+00 - MO Center= 1.5D+00, -8.2D-01, -3.0D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781977D+00 + MO Center= -2.9D+00, -7.6D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587342 5 Li s 61 0.435611 5 Li s + 118 0.587345 7 Li s 119 0.435776 7 Li s + 123 0.090852 7 Li s 131 -0.060147 7 Li s + 141 -0.038315 7 Li dxx 146 -0.037336 7 Li dzz + 144 -0.035623 7 Li dyy 73 0.030992 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.772097D+00 - MO Center= 1.0D+00, -1.2D+00, 1.0D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772644D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587339 6 Li s 90 0.435154 6 Li s + 89 0.587347 6 Li s 90 0.435221 6 Li s + 94 0.081313 6 Li s 117 -0.040745 6 Li dzz + 112 -0.040507 6 Li dxx 115 -0.035216 6 Li dyy + 102 -0.034476 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.750463D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750986D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588135 1 Li s 2 0.430578 1 Li s + 1 0.588150 1 Li s 2 0.430650 1 Li s + 6 0.113579 1 Li s 14 -0.050539 1 Li s + 24 -0.050314 1 Li dxx 29 -0.050292 1 Li dzz + 27 -0.044330 1 Li dyy 10 0.028909 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.464771D-01 - MO Center= 7.0D-01, 4.0D+00, 7.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.443759D-01 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246413 3 H s 148 0.246818 8 H s - 42 0.196034 3 H s 149 0.185934 8 H s - 40 0.181738 3 H s 147 0.181526 8 H s + 41 0.246698 3 H s 148 0.246632 8 H s + 42 0.190911 3 H s 149 0.188338 8 H s + 40 0.182196 3 H s 147 0.182276 8 H s + 102 0.042876 6 Li s 14 -0.042569 1 Li s + 98 0.039340 6 Li s 10 -0.036843 1 Li s - Vector 6 Occ=1.000000D+00 E=-2.932892D-01 - MO Center= 7.4D-02, -1.4D+00, -1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.922592D-01 + MO Center= -1.8D-02, -1.4D+00, -1.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.278763 4 H s 32 0.259366 2 H s - 94 0.238666 6 Li s 6 0.196328 1 Li s - 51 0.176120 4 H s 31 0.161637 2 H s + 52 0.271959 4 H s 32 0.268612 2 H s + 94 0.236853 6 Li s 6 0.197250 1 Li s + 31 0.168613 2 H s 51 0.168673 4 H s + 30 0.113324 2 H s 50 0.113316 4 H s + 123 0.106227 7 Li s 65 0.103858 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.653864D-01 - MO Center= -9.7D-02, -1.4D+00, 4.0D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.647761D-01 + MO Center= -2.5D-02, -1.4D+00, -2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.337895 2 H s 52 -0.313337 4 H s - 31 0.193610 2 H s 51 -0.181228 4 H s + 52 -0.323847 4 H s 32 0.320949 2 H s + 31 0.187434 2 H s 51 -0.187488 4 H s + 123 0.151082 7 Li s 65 -0.148124 5 Li s + 30 0.122670 2 H s 50 -0.122660 4 H s + 131 -0.078289 7 Li s 73 0.077641 5 Li s - Vector 8 Occ=1.000000D+00 E=-1.624733D-01 - MO Center= -1.6D+00, -1.0D+00, -1.5D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.625812D-01 + MO Center= -1.5D+00, -7.8D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.313634 1 Li s 102 -0.281290 6 Li s - 123 0.234958 7 Li s 65 0.224086 5 Li s - 6 0.208987 1 Li s 98 -0.208666 6 Li s - 69 0.189889 5 Li s 127 0.190333 7 Li s + 10 0.298912 1 Li s 102 -0.253065 6 Li s + 65 0.228235 5 Li s 123 0.222576 7 Li s + 6 0.213844 1 Li s 98 -0.200432 6 Li s + 69 0.181810 5 Li s 127 0.179020 7 Li s + 94 -0.146045 6 Li s 7 -0.133801 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.466420D-01 - MO Center= -1.2D+00, -7.0D-01, -1.5D+00, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.464656D-01 + MO Center= -1.3D+00, -4.9D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.474024 5 Li s 131 -0.453778 7 Li s - 65 0.325100 5 Li s 69 0.317061 5 Li s - 123 -0.307240 7 Li s 127 -0.287847 7 Li s - 68 -0.181290 5 Li pz 124 0.173585 7 Li px - 17 0.153001 1 Li pz 15 -0.151939 1 Li px + 73 0.461286 5 Li s 131 -0.463528 7 Li s + 65 0.313934 5 Li s 123 -0.311967 7 Li s + 69 0.294595 5 Li s 127 -0.293792 7 Li s + 68 -0.172820 5 Li pz 124 0.173345 7 Li px + 17 0.151876 1 Li pz 15 -0.149305 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.324916D-01 - MO Center= 3.9D-01, -6.0D-01, 3.1D-01, r^2= 2.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.327495D-01 + MO Center= 4.9D-01, -6.7D-01, 5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.721905 6 Li s 14 0.665488 1 Li s - 69 -0.353838 5 Li s 127 -0.348028 7 Li s - 10 0.318865 1 Li s 6 0.271978 1 Li s - 94 -0.253717 6 Li s 98 -0.233412 6 Li s - 123 -0.160716 7 Li s 99 -0.152690 6 Li px + 102 0.739894 6 Li s 14 -0.662502 1 Li s + 10 -0.346335 1 Li s 127 0.346650 7 Li s + 69 0.341105 5 Li s 98 0.313764 6 Li s + 6 -0.249688 1 Li s 94 0.235412 6 Li s + 123 0.153780 7 Li s 65 0.151991 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.214304D-01 - MO Center= -1.9D-01, -2.3D+00, -3.0D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.208240D-01 + MO Center= -3.3D-01, -2.3D+00, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.822605 1 Li s 131 -0.627227 7 Li s - 102 0.613402 6 Li s 73 -0.598154 5 Li s - 98 0.517797 6 Li s 100 -0.178920 6 Li py - 71 -0.150500 5 Li py + 14 0.872960 1 Li s 73 -0.483621 5 Li s + 131 -0.481629 7 Li s 98 0.390073 6 Li s + 102 0.298269 6 Li s 100 -0.201055 6 Li py + 129 -0.147466 7 Li py 71 -0.145807 5 Li py + 8 -0.129312 1 Li py 12 -0.122523 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.166912D-01 - MO Center= 3.8D-01, -7.4D-01, 5.2D-01, r^2= 2.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.173293D-01 + MO Center= 5.0D-01, -9.0D-01, 4.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.428071 6 Li s 131 -0.888117 7 Li s - 73 -0.589132 5 Li s 10 0.407647 1 Li s - 99 0.319620 6 Li px 94 0.277301 6 Li s - 101 0.264102 6 Li pz 53 -0.202674 4 H s - 103 -0.193925 6 Li px 15 -0.186695 1 Li px + 102 1.503597 6 Li s 73 -0.832032 5 Li s + 131 -0.814825 7 Li s 10 0.312811 1 Li s + 98 0.295106 6 Li s 14 0.263814 1 Li s + 99 0.243252 6 Li px 101 0.240800 6 Li pz + 94 0.235892 6 Li s 53 -0.199852 4 H s - Vector 13 Occ=0.000000D+00 E=-1.132764D-01 - MO Center= 2.3D-01, -6.5D-01, 1.8D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.134298D-01 + MO Center= 2.6D-01, -7.6D-01, 2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.043609 5 Li s 131 -1.892268 7 Li s - 17 0.755243 1 Li pz 15 -0.726699 1 Li px - 33 0.426164 2 H s 53 -0.413039 4 H s - 101 -0.342323 6 Li pz 70 0.321827 5 Li px - 76 0.304956 5 Li pz 130 -0.294451 7 Li pz + 131 -1.942586 7 Li s 73 1.923256 5 Li s + 17 0.731694 1 Li pz 15 -0.719766 1 Li px + 33 0.425260 2 H s 53 -0.424437 4 H s + 130 -0.323439 7 Li pz 70 0.318105 5 Li px + 101 -0.307684 6 Li pz 99 0.303598 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.751654D-02 - MO Center= -7.1D-01, -1.5D+00, -6.4D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.713601D-02 + MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.399847 5 Li py 129 -0.391423 7 Li py - 131 -0.320911 7 Li s 73 0.271227 5 Li s - 17 0.221690 1 Li pz 15 -0.203264 1 Li px - 125 -0.187657 7 Li py 67 0.177961 5 Li py - 75 0.174843 5 Li py 133 -0.169727 7 Li py + 129 -0.409935 7 Li py 71 0.405763 5 Li py + 131 -0.332724 7 Li s 73 0.316972 5 Li s + 15 -0.213246 1 Li px 17 0.213798 1 Li pz + 75 0.179927 5 Li py 133 -0.179834 7 Li py + 67 0.171831 5 Li py 125 -0.168897 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.866800D-02 - MO Center= 6.6D-01, -9.0D-01, 6.8D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-8.914733D-02 + MO Center= 7.0D-01, -9.3D-01, 6.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.121072 1 Li s 102 -2.422493 6 Li s - 100 -0.710749 6 Li py 43 0.602992 3 H s - 150 -0.563683 8 H s 17 0.514643 1 Li pz - 104 -0.513468 6 Li py 15 0.486568 1 Li px - 103 0.384770 6 Li px 16 0.379322 1 Li py + 14 2.986583 1 Li s 102 -2.348891 6 Li s + 100 -0.694162 6 Li py 104 -0.594153 6 Li py + 43 0.552420 3 H s 150 -0.544628 8 H s + 15 0.472910 1 Li px 17 0.456623 1 Li pz + 103 0.373997 6 Li px 105 0.368197 6 Li pz - Vector 16 Occ=0.000000D+00 E=-8.327626D-02 - MO Center= 7.7D-02, -6.1D-01, 8.3D-02, r^2= 3.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.256289D-02 + MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.096720 5 Li s 131 1.093582 7 Li s - 102 -0.681068 6 Li s 53 -0.574323 4 H s - 33 -0.566447 2 H s 14 -0.536618 1 Li s - 98 -0.470117 6 Li s 72 0.456984 5 Li pz - 128 0.433592 7 Li px 76 0.411764 5 Li pz + 73 0.758722 5 Li s 131 0.726506 7 Li s + 53 -0.675182 4 H s 33 -0.648699 2 H s + 102 -0.630986 6 Li s 128 0.447088 7 Li px + 72 0.443631 5 Li pz 100 -0.385126 6 Li py + 76 0.350612 5 Li pz 132 0.344717 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.764840D-02 - MO Center= -7.2D-01, -2.9D-02, -2.5D-01, r^2= 4.5D+01 + Vector 17 Occ=0.000000D+00 E=-7.791561D-02 + MO Center= -4.7D-01, -7.5D-02, -6.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.735710 1 Li s 33 1.040185 2 H s - 102 -0.872683 6 Li s 127 -0.775915 7 Li s - 69 -0.716552 5 Li s 104 0.601770 6 Li py - 15 0.575812 1 Li px 12 -0.570945 1 Li py - 16 -0.515273 1 Li py 128 -0.477329 7 Li px + 14 2.330979 1 Li s 69 -0.802975 5 Li s + 127 -0.784095 7 Li s 102 -0.775853 6 Li s + 12 -0.637897 1 Li py 16 -0.554329 1 Li py + 53 0.550875 4 H s 17 0.543080 1 Li pz + 104 0.506719 6 Li py 15 0.500208 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.707992D-02 - MO Center= 9.1D-01, -8.2D-01, 3.8D-01, r^2= 3.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.694171D-02 + MO Center= 6.9D-01, -1.2D+00, 8.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.735366 4 H s 33 -1.326641 2 H s - 131 -0.819083 7 Li s 73 0.781061 5 Li s - 101 0.716536 6 Li pz 99 -0.703093 6 Li px - 105 0.588822 6 Li pz 72 -0.582940 5 Li pz - 103 -0.565759 6 Li px 69 -0.532249 5 Li s + 33 1.632761 2 H s 53 -1.535019 4 H s + 131 0.903791 7 Li s 73 -0.843422 5 Li s + 101 -0.760655 6 Li pz 99 0.734032 6 Li px + 103 0.582252 6 Li px 105 -0.568293 6 Li pz + 128 -0.508246 7 Li px 15 0.465708 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.224862D-02 - MO Center= -4.1D-02, -1.1D+00, -1.9D-01, r^2= 5.1D+01 + Vector 19 Occ=0.000000D+00 E=-7.160320D-02 + MO Center= -7.8D-01, -1.0D+00, -7.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.425443 6 Li s 14 -5.773473 1 Li s - 98 -1.192483 6 Li s 105 -0.990735 6 Li pz - 103 -0.974992 6 Li px 131 -0.962103 7 Li s - 73 -0.890546 5 Li s 150 0.680157 8 H s - 15 -0.619302 1 Li px 10 0.612533 1 Li s + 102 7.753046 6 Li s 14 -5.647582 1 Li s + 73 -1.338467 5 Li s 131 -1.196134 7 Li s + 103 -1.111916 6 Li px 105 -1.103133 6 Li pz + 98 -0.824557 6 Li s 150 0.742287 8 H s + 43 -0.611368 3 H s 17 -0.607658 1 Li pz - Vector 20 Occ=0.000000D+00 E=-7.017291D-02 - MO Center= -1.0D+00, -1.3D+00, -1.3D+00, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-7.093410D-02 + MO Center= -9.6D-01, -1.0D+00, -9.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.662209 1 Li s 73 -4.260234 5 Li s - 131 -3.896614 7 Li s 102 1.285596 6 Li s - 33 -1.088779 2 H s 53 -1.048821 4 H s - 15 0.904071 1 Li px 17 0.838007 1 Li pz - 43 -0.823495 3 H s 76 -0.787887 5 Li pz + 14 6.490296 1 Li s 131 -3.971604 7 Li s + 73 -3.916094 5 Li s 53 -1.321260 4 H s + 33 -1.259258 2 H s 102 1.171295 6 Li s + 98 1.151510 6 Li s 15 0.807085 1 Li px + 17 0.799880 1 Li pz 132 -0.752788 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.859956D-02 - MO Center= 4.3D-01, -2.0D+00, -9.5D-02, r^2= 5.0D+01 + Vector 21 Occ=0.000000D+00 E=-6.772130D-02 + MO Center= 5.6D-01, -1.9D+00, 4.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.185572 1 Li s 98 -1.132414 6 Li s - 69 -0.745937 5 Li s 10 0.721046 1 Li s - 12 0.681178 1 Li py 127 -0.623829 7 Li s - 102 0.555274 6 Li s 150 0.550638 8 H s - 43 -0.507541 3 H s 17 0.487443 1 Li pz + 102 1.792881 6 Li s 98 -1.276776 6 Li s + 14 -0.701874 1 Li s 69 -0.691199 5 Li s + 127 -0.665349 7 Li s 10 0.659670 1 Li s + 11 0.537582 1 Li px 12 0.536451 1 Li py + 13 0.518140 1 Li pz 150 0.502099 8 H s - Vector 22 Occ=0.000000D+00 E=-6.693522D-02 - MO Center= -2.4D+00, 8.0D-01, -1.7D+00, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-6.682314D-02 + MO Center= -1.8D+00, 1.1D+00, -1.8D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.935962 7 Li s 73 3.738779 5 Li s - 127 1.269144 7 Li s 69 -1.153306 5 Li s - 103 -0.570768 6 Li px 105 0.553232 6 Li pz - 134 0.492969 7 Li pz 74 -0.445566 5 Li px - 76 0.432987 5 Li pz 132 -0.429443 7 Li px + 131 -4.339154 7 Li s 73 4.284678 5 Li s + 127 1.218500 7 Li s 69 -1.208218 5 Li s + 134 0.583940 7 Li pz 103 -0.567315 6 Li px + 105 0.565120 6 Li pz 74 -0.553373 5 Li px + 15 -0.540815 1 Li px 17 0.539483 1 Li pz - Vector 23 Occ=0.000000D+00 E=-6.260169D-02 - MO Center= -6.1D-01, -5.2D-01, -8.5D-01, r^2= 5.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.243204D-02 + MO Center= -5.2D-01, -4.3D-01, -5.7D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.820937 7 Li s 105 -1.469961 6 Li pz - 103 1.403431 6 Li px 132 1.126155 7 Li px - 74 -1.110287 5 Li px 73 -0.970535 5 Li s - 76 -0.868312 5 Li pz 14 -0.852848 1 Li s - 134 0.832173 7 Li pz 11 -0.815498 1 Li px + 73 1.598060 5 Li s 131 -1.550042 7 Li s + 103 -1.461885 6 Li px 105 1.465664 6 Li pz + 76 1.056301 5 Li pz 132 -1.059266 7 Li px + 74 0.975195 5 Li px 134 -0.964179 7 Li pz + 13 -0.836651 1 Li pz 11 0.815946 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.170569D-02 - MO Center= -1.2D+00, 5.2D-01, -9.5D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.102980D-02 + MO Center= -1.2D+00, 4.4D-01, -1.1D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.670479 1 Li s 73 -4.549938 5 Li s - 131 -3.898701 7 Li s 102 3.436863 6 Li s - 10 2.610854 1 Li s 76 -1.484405 5 Li pz - 98 1.459975 6 Li s 134 1.302158 7 Li pz - 132 -1.160707 7 Li px 74 1.137681 5 Li px + 14 3.943099 1 Li s 131 -3.225596 7 Li s + 73 -3.152023 5 Li s 10 2.872855 1 Li s + 102 2.111659 6 Li s 98 1.210285 6 Li s + 132 -1.196240 7 Li px 76 -1.187607 5 Li pz + 134 1.032862 7 Li pz 74 1.003822 5 Li px - Vector 25 Occ=0.000000D+00 E=-5.864525D-02 - MO Center= -1.6D+00, -1.8D+00, -1.6D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.830721D-02 + MO Center= -7.4D-01, -1.7D+00, -7.2D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.199742 6 Li s 73 -4.164448 5 Li s - 131 -3.800214 7 Li s 17 -2.386244 1 Li pz - 15 -2.325641 1 Li px 74 0.838865 5 Li px - 134 0.839768 7 Li pz 10 -0.685609 1 Li s - 127 0.648163 7 Li s 104 -0.591267 6 Li py + 102 4.470442 6 Li s 131 -4.103035 7 Li s + 73 -4.039192 5 Li s 14 3.470190 1 Li s + 15 -1.655706 1 Li px 17 -1.633903 1 Li pz + 74 0.980118 5 Li px 134 0.976386 7 Li pz + 10 0.673271 1 Li s 98 -0.627528 6 Li s - Vector 26 Occ=0.000000D+00 E=-5.527205D-02 - MO Center= -7.3D-01, -2.8D+00, -6.4D-01, r^2= 6.0D+01 + Vector 26 Occ=0.000000D+00 E=-5.472835D-02 + MO Center= 2.1D-02, 1.3D-02, 2.3D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.038689 1 Li pz 103 1.708696 6 Li px - 15 -1.642694 1 Li px 105 -1.366989 6 Li pz - 102 -1.025435 6 Li s 69 -1.005392 5 Li s - 127 0.942682 7 Li s 74 -0.882290 5 Li px - 134 0.752301 7 Li pz 75 0.707070 5 Li py + 102 24.331594 6 Li s 14 -16.440591 1 Li s + 103 -4.205424 6 Li px 105 -4.178285 6 Li pz + 73 -3.953249 5 Li s 131 -3.878731 7 Li s + 15 -3.672728 1 Li px 17 -3.555837 1 Li pz + 98 2.904143 6 Li s 10 -2.868355 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.397542D-02 - MO Center= 1.3D+00, -6.3D-02, 1.4D+00, r^2= 4.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.469861D-02 + MO Center= -8.1D-01, -2.7D+00, -8.7D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.540328 6 Li s 14 -12.435456 1 Li s - 73 -4.033021 5 Li s 131 -3.908706 7 Li s - 103 -3.879498 6 Li px 105 -3.824569 6 Li pz - 15 -2.727235 1 Li px 17 -2.731903 1 Li pz - 10 -2.633199 1 Li s 98 2.593701 6 Li s + 15 1.934469 1 Li px 17 -1.912075 1 Li pz + 105 1.529016 6 Li pz 103 -1.479687 6 Li px + 127 -1.018707 7 Li s 69 1.000560 5 Li s + 75 -0.832901 5 Li py 133 0.812179 7 Li py + 134 -0.751550 7 Li pz 74 0.706336 5 Li px - Vector 28 Occ=0.000000D+00 E=-5.121524D-02 - MO Center= -2.5D-01, -1.7D+00, -2.4D-02, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E=-5.088591D-02 + MO Center= -1.8D-01, -1.7D+00, -2.0D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.764989 1 Li px 17 -6.669229 1 Li pz - 131 5.849671 7 Li s 73 -5.603512 5 Li s - 105 2.514447 6 Li pz 103 -2.285360 6 Li px - 75 1.515514 5 Li py 133 -1.521863 7 Li py - 76 1.323270 5 Li pz 132 -1.301455 7 Li px + 17 -6.560403 1 Li pz 15 6.283227 1 Li px + 73 -5.277769 5 Li s 131 5.196870 7 Li s + 103 -2.388388 6 Li px 105 2.259689 6 Li pz + 132 -1.536862 7 Li px 76 1.486394 5 Li pz + 133 -1.219129 7 Li py 75 1.210273 5 Li py - Vector 29 Occ=0.000000D+00 E=-4.672604D-02 - MO Center= -2.2D-01, -1.2D+00, -1.8D-01, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.630422D-02 + MO Center= 1.2D-01, -1.8D+00, 8.5D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.316218 6 Li s 73 -5.244645 5 Li s - 131 -5.000909 7 Li s 76 -1.996970 5 Li pz - 132 -1.971228 7 Li px 98 1.934860 6 Li s - 14 -1.872776 1 Li s 105 -1.740391 6 Li pz - 103 -1.710478 6 Li px 104 -1.705854 6 Li py + 102 13.444772 6 Li s 14 -4.512482 1 Li s + 73 -4.514133 5 Li s 131 -4.396704 7 Li s + 98 2.115900 6 Li s 103 -1.949416 6 Li px + 105 -1.906189 6 Li pz 76 -1.773342 5 Li pz + 132 -1.762630 7 Li px 104 -1.546681 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.321947D-02 - MO Center= -7.3D-01, -1.2D+00, -7.6D-01, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.297786D-02 + MO Center= -8.3D-01, -1.2D+00, -8.7D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.511927 1 Li s 102 -19.493946 6 Li s - 131 -10.695653 7 Li s 73 -9.861058 5 Li s - 16 6.530206 1 Li py 17 4.166968 1 Li pz - 15 3.794245 1 Li px 103 3.215010 6 Li px - 105 3.197972 6 Li pz 10 2.862959 1 Li s + 14 36.249798 1 Li s 131 -12.925480 7 Li s + 73 -11.964631 5 Li s 102 -10.818200 6 Li s + 16 5.881248 1 Li py 17 3.754711 1 Li pz + 15 3.414203 1 Li px 134 2.361194 7 Li pz + 10 2.224450 1 Li s 132 -2.217800 7 Li px - Vector 31 Occ=0.000000D+00 E=-3.919159D-02 - MO Center= -3.3D-01, -1.3D+00, -2.2D-01, r^2= 7.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.882618D-02 + MO Center= -7.6D-02, -1.4D+00, -2.6D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.079747 1 Li s 102 -3.423547 6 Li s - 73 -3.082436 5 Li s 74 2.319270 5 Li px - 131 -2.175136 7 Li s 134 2.113346 7 Li pz - 104 -2.075545 6 Li py 17 -1.884337 1 Li pz - 16 1.752267 1 Li py 15 -1.452935 1 Li px + 14 5.713929 1 Li s 134 2.141697 7 Li pz + 74 2.105044 5 Li px 104 -2.031059 6 Li py + 15 -1.928425 1 Li px 102 -1.894826 6 Li s + 131 -1.867128 7 Li s 17 -1.855868 1 Li pz + 73 -1.678335 5 Li s 16 1.669727 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.557931D-02 - MO Center= 4.4D-01, -1.7D+00, -1.1D+00, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.492926D-02 + MO Center= -5.3D-01, -1.7D+00, -1.1D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.493957 5 Li s 14 -44.918351 1 Li s - 131 -25.814271 7 Li s 15 -21.171953 1 Li px - 102 19.865306 6 Li s 17 13.151882 1 Li pz - 74 -8.541195 5 Li px 76 6.067551 5 Li pz - 75 -4.869488 5 Li py 103 -4.429823 6 Li px + 131 54.620231 7 Li s 73 -48.617764 5 Li s + 17 -23.904124 1 Li pz 15 22.764739 1 Li px + 134 -9.595563 7 Li pz 74 8.242242 5 Li px + 14 -6.642560 1 Li s 132 5.207456 7 Li px + 133 -4.828585 7 Li py 75 4.552989 5 Li py - Vector 33 Occ=0.000000D+00 E=-3.550479D-02 - MO Center= -1.3D+00, -1.7D+00, 3.1D-01, r^2= 7.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.414347D-02 + MO Center= -5.0D-01, -2.0D+00, -7.4D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.431283 1 Li s 131 -45.774484 7 Li s - 102 -23.225428 6 Li s 73 19.920013 5 Li s - 17 19.558116 1 Li pz 15 -9.969952 1 Li px - 134 7.906754 7 Li pz 132 -5.556143 7 Li px - 105 4.650256 6 Li pz 133 4.472675 7 Li py + 14 64.382482 1 Li s 73 -31.397092 5 Li s + 131 -23.415261 7 Li s 102 -8.888776 6 Li s + 15 6.384620 1 Li px 74 6.066250 5 Li px + 76 -5.313944 5 Li pz 134 4.710521 7 Li pz + 132 -4.544735 7 Li px 10 4.267466 1 Li s - Vector 34 Occ=0.000000D+00 E=-3.304659D-02 - MO Center= 7.5D-01, -7.0D-01, 1.6D+00, r^2= 7.5D+01 + Vector 34 Occ=0.000000D+00 E=-3.267289D-02 + MO Center= 1.7D+00, -1.1D+00, 8.4D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 25.886698 7 Li s 73 -22.534468 5 Li s - 15 11.880441 1 Li px 17 -11.228169 1 Li pz - 134 -6.070279 7 Li pz 74 5.193606 5 Li px - 132 3.272209 7 Li px 105 2.780747 6 Li pz - 76 -2.672131 5 Li pz 75 2.491755 5 Li py + 73 25.396451 5 Li s 131 -23.200305 7 Li s + 17 11.619199 1 Li pz 15 -10.879450 1 Li px + 74 -6.018752 5 Li px 134 5.397605 7 Li pz + 76 3.193075 5 Li pz 132 -2.670601 7 Li px + 53 2.336431 4 H s 103 2.288573 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.224075D-02 - MO Center= -8.0D-01, -1.5D+00, -1.0D+00, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-3.175669D-02 + MO Center= -1.2D+00, -9.2D-01, -4.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.147066 6 Li s 131 -24.491792 7 Li s - 73 -15.807088 5 Li s 14 14.607141 1 Li s - 103 -5.378102 6 Li px 132 -5.126229 7 Li px - 134 4.403183 7 Li pz 15 -4.193350 1 Li px - 74 3.994238 5 Li px 76 -3.436459 5 Li pz + 102 23.027359 6 Li s 131 -9.993380 7 Li s + 73 -9.569833 5 Li s 105 -4.288596 6 Li pz + 15 -3.743937 1 Li px 103 -3.483126 6 Li px + 17 -3.097202 1 Li pz 14 -3.081582 1 Li s + 134 2.758851 7 Li pz 76 -2.249779 5 Li pz - Vector 36 Occ=0.000000D+00 E=-3.117099D-02 - MO Center= -1.2D+00, -9.3D-01, -1.9D+00, r^2= 8.0D+01 + Vector 36 Occ=0.000000D+00 E=-3.094995D-02 + MO Center= -1.3D+00, -8.2D-01, -1.2D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.143336 5 Li s 131 -31.110337 7 Li s - 17 11.309659 1 Li pz 15 -9.821499 1 Li px - 76 7.912363 5 Li pz 102 -7.064897 6 Li s - 105 6.461552 6 Li pz 132 -6.162523 7 Li px - 103 -4.112898 6 Li px 74 -3.834801 5 Li px + 131 -33.896692 7 Li s 73 33.096087 5 Li s + 15 -9.845569 1 Li px 17 9.773107 1 Li pz + 132 -6.582228 7 Li px 76 6.430752 5 Li pz + 103 -5.659462 6 Li px 105 5.372092 6 Li pz + 134 3.227167 7 Li pz 74 -2.986059 5 Li px - Vector 37 Occ=0.000000D+00 E=-3.026778D-02 - MO Center= -3.8D-01, 2.3D-02, -3.5D-01, r^2= 4.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.748318D-02 + MO Center= 3.4D-02, -3.0D-01, 8.9D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.059103 6 Li s 131 -13.690878 7 Li s - 73 -9.570736 5 Li s 14 -7.106274 1 Li s - 103 -5.166981 6 Li px 105 -4.497010 6 Li pz - 15 -3.458800 1 Li px 132 -3.036061 7 Li px - 10 2.891228 1 Li s 17 -2.280979 1 Li pz + 14 44.093275 1 Li s 102 -41.136046 6 Li s + 103 7.155526 6 Li px 105 6.959775 6 Li pz + 15 6.669100 1 Li px 17 6.474535 1 Li pz + 10 -4.251524 1 Li s 43 -2.208259 3 H s + 150 1.761142 8 H s 16 1.458477 1 Li py - Vector 38 Occ=0.000000D+00 E=-2.551819D-02 - MO Center= 2.0D+00, -1.6D-01, 1.7D+00, r^2= 6.0D+01 + Vector 38 Occ=0.000000D+00 E=-2.346601D-02 + MO Center= 2.0D+00, -7.4D-01, 2.0D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.280695 1 Li s 73 -8.823602 5 Li s - 131 -8.799808 7 Li s 102 -8.448578 6 Li s - 10 -7.134332 1 Li s 98 6.641271 6 Li s - 99 -2.848537 6 Li px 101 -2.674154 6 Li pz - 103 2.652176 6 Li px 17 2.617766 1 Li pz + 14 11.529859 1 Li s 98 -7.966009 6 Li s + 131 -4.174546 7 Li s 10 4.123799 1 Li s + 73 -3.808578 5 Li s 53 3.563232 4 H s + 33 3.454385 2 H s 99 3.043209 6 Li px + 101 3.044173 6 Li pz 102 -2.893530 6 Li s - Vector 39 Occ=0.000000D+00 E=-2.290989D-02 - MO Center= -4.1D-01, -1.1D+00, -6.3D-01, r^2= 7.3D+01 + Vector 39 Occ=0.000000D+00 E=-2.184761D-02 + MO Center= -1.0D+00, 2.6D-02, -9.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.387846 1 Li s 73 -21.796574 5 Li s - 131 -21.727125 7 Li s 102 8.250342 6 Li s - 16 5.412869 1 Li py 76 -4.352720 5 Li pz - 132 -4.316769 7 Li px 74 4.281378 5 Li px - 33 4.230218 2 H s 134 4.202278 7 Li pz + 102 23.611810 6 Li s 73 -22.907825 5 Li s + 14 21.935155 1 Li s 131 -21.812315 7 Li s + 10 -5.856582 1 Li s 76 -5.119716 5 Li pz + 132 -4.878634 7 Li px 105 -4.139288 6 Li pz + 103 -4.062254 6 Li px 74 3.955869 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.660679D-02 - MO Center= -5.0D-01, 5.0D-01, -3.8D-01, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-1.626484D-02 + MO Center= -2.7D-01, 5.6D-01, -1.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.865892 7 Li s 73 12.367196 5 Li s - 69 -6.287055 5 Li s 127 6.248327 7 Li s - 17 5.440567 1 Li pz 15 -5.113984 1 Li px - 13 -4.404237 1 Li pz 11 4.273508 1 Li px - 134 2.737939 7 Li pz 74 -2.580016 5 Li px + 131 -13.505823 7 Li s 73 13.373939 5 Li s + 127 6.276408 7 Li s 69 -6.174727 5 Li s + 15 -5.561939 1 Li px 17 5.570693 1 Li pz + 13 -4.312576 1 Li pz 11 4.253458 1 Li px + 134 3.052468 7 Li pz 74 -2.976813 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.114482D-02 - MO Center= 8.4D-01, 1.1D+00, 9.0D-01, r^2= 4.5D+01 + Vector 41 Occ=0.000000D+00 E=-1.410801D-02 + MO Center= 1.0D+00, 1.7D+00, 1.0D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.831579 6 Li s 14 -12.398022 1 Li s - 10 -5.451659 1 Li s 98 5.409839 6 Li s - 105 -3.132542 6 Li pz 103 -3.063081 6 Li px - 131 -2.151579 7 Li s 73 -1.804673 5 Li s - 150 -1.794562 8 H s 13 -1.721031 1 Li pz + 14 19.444289 1 Li s 102 -14.649623 6 Li s + 10 4.102309 1 Li s 98 -3.755429 6 Li s + 131 -2.854731 7 Li s 103 2.744672 6 Li px + 105 2.706751 6 Li pz 73 -2.658500 5 Li s + 16 2.155427 1 Li py 150 2.098416 8 H s - Vector 42 Occ=0.000000D+00 E= 2.570957D-03 - MO Center= 9.5D-02, -1.4D+00, -1.7D-01, r^2= 4.3D+01 + Vector 42 Occ=0.000000D+00 E= 3.011772D-03 + MO Center= 2.1D-01, -4.0D-01, 1.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.940239 1 Li s 131 -8.710666 7 Li s - 98 -4.069223 6 Li s 17 2.860118 1 Li pz - 73 -2.847173 5 Li s 132 -2.125362 7 Li px - 127 1.929922 7 Li s 53 1.770205 4 H s - 76 -1.724614 5 Li pz 134 1.361605 7 Li pz + 14 17.778987 1 Li s 102 -11.488673 6 Li s + 73 -4.196095 5 Li s 69 3.287078 5 Li s + 127 3.104666 7 Li s 131 -3.077515 7 Li s + 15 2.627248 1 Li px 105 2.177646 6 Li pz + 103 2.080608 6 Li px 17 1.897131 1 Li pz - Vector 43 Occ=0.000000D+00 E= 5.752138D-03 - MO Center= -3.7D-01, -2.2D+00, -2.9D-01, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 4.592278D-03 + MO Center= 3.0D-01, -2.8D+00, 4.2D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.828672 5 Li s 131 -18.962965 7 Li s - 15 -11.502355 1 Li px 17 10.481966 1 Li pz - 14 -4.890567 1 Li s 53 3.754433 4 H s - 33 -3.531426 2 H s 74 -3.361247 5 Li px - 69 -2.993795 5 Li s 134 2.939671 7 Li pz + 102 16.450594 6 Li s 73 -8.783110 5 Li s + 131 -6.774864 7 Li s 98 -4.574201 6 Li s + 33 3.697103 2 H s 53 3.189257 4 H s + 127 -2.876830 7 Li s 103 -2.611790 6 Li px + 69 -2.590086 5 Li s 105 -2.538441 6 Li pz - Vector 44 Occ=0.000000D+00 E= 6.633687D-03 - MO Center= 4.6D-01, -9.6D-01, 4.1D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 6.373554D-03 + MO Center= -3.9D-01, -2.2D+00, -4.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.593047 6 Li s 73 -8.272342 5 Li s - 131 -6.400846 7 Li s 14 -4.889638 1 Li s - 103 -3.753828 6 Li px 127 -3.613355 7 Li s - 69 -3.395447 5 Li s 105 -3.396728 6 Li pz - 33 2.634695 2 H s 53 2.545585 4 H s + 131 -21.278335 7 Li s 73 19.492154 5 Li s + 17 11.172649 1 Li pz 15 -10.692909 1 Li px + 53 3.945306 4 H s 33 -3.702446 2 H s + 134 3.578973 7 Li pz 74 -3.309189 5 Li px + 69 -2.707851 5 Li s 127 2.683550 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.127724D-02 - MO Center= 7.6D-02, 4.7D-01, 1.6D-01, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.040051D-02 + MO Center= -2.1D-01, 4.6D-01, -2.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.855510 6 Li s 14 -21.478338 1 Li s - 98 -5.818044 6 Li s 103 -4.860575 6 Li px - 105 -4.739165 6 Li pz 17 -2.820927 1 Li pz - 33 2.689035 2 H s 53 2.654736 4 H s - 15 -2.621824 1 Li px 69 -2.186435 5 Li s + 102 -17.468288 6 Li s 14 16.212866 1 Li s + 98 6.084500 6 Li s 103 3.302134 6 Li px + 105 3.178084 6 Li pz 53 -2.221398 4 H s + 33 -2.073924 2 H s 15 1.921455 1 Li px + 17 1.665848 1 Li pz 10 -1.329244 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.353753D-02 - MO Center= -8.9D-01, -2.6D+00, -9.7D-01, r^2= 3.8D+01 + Vector 46 Occ=0.000000D+00 E= 1.366992D-02 + MO Center= -1.0D+00, -2.5D+00, -1.0D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.429489 7 Li s 73 -4.935257 5 Li s - 14 -3.565928 1 Li s 33 3.091088 2 H s - 53 -3.051704 4 H s 102 3.057332 6 Li s - 105 -2.838599 6 Li pz 11 1.853526 1 Li px - 103 1.794270 6 Li px 132 1.552495 7 Li px + 131 -3.800567 7 Li s 73 3.523573 5 Li s + 53 3.000151 4 H s 33 -2.959857 2 H s + 105 2.393921 6 Li pz 103 -2.366613 6 Li px + 13 1.773343 1 Li pz 11 -1.732559 1 Li px + 69 -1.408391 5 Li s 127 1.363938 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.695047D-02 - MO Center= -7.2D-01, -7.5D-01, -7.0D-01, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.747666D-02 + MO Center= -5.2D-01, -6.2D-01, -5.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.447725 1 Li s 131 -14.326670 7 Li s - 73 -11.868960 5 Li s 102 -11.184906 6 Li s - 10 -5.856592 1 Li s 17 5.252671 1 Li pz - 16 4.223497 1 Li py 15 3.798291 1 Li px - 132 -3.204245 7 Li px 76 -3.051997 5 Li pz + 14 37.923094 1 Li s 73 -13.099546 5 Li s + 131 -12.852445 7 Li s 102 -11.125644 6 Li s + 10 -5.971291 1 Li s 15 5.092758 1 Li px + 17 4.652664 1 Li pz 132 -3.159357 7 Li px + 76 -3.082484 5 Li pz 16 3.062458 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.784294D-02 - MO Center= -3.7D-01, -1.2D+00, -2.6D-01, r^2= 2.8D+01 + Vector 48 Occ=0.000000D+00 E= 1.788999D-02 + MO Center= -3.1D-01, -1.2D+00, -2.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.960728 5 Li s 53 6.175939 4 H s - 33 -5.886753 2 H s 14 -3.914481 1 Li s - 131 -3.929641 7 Li s 69 -3.110122 5 Li s - 127 2.981925 7 Li s 15 -1.624909 1 Li px - 76 1.610177 5 Li pz 95 -1.240750 6 Li px + 33 5.771735 2 H s 53 -5.662268 4 H s + 73 -5.035022 5 Li s 131 3.460296 7 Li s + 127 -3.001439 7 Li s 69 2.959282 5 Li s + 14 2.712644 1 Li s 76 -1.267978 5 Li pz + 72 1.178114 5 Li pz 97 -1.175255 6 Li pz - Vector 49 Occ=0.000000D+00 E= 2.583725D-02 - MO Center= -1.5D-01, -1.7D+00, -9.2D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.557700D-02 + MO Center= -9.3D-02, -1.4D+00, -9.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.567834 6 Li s 14 -17.774955 1 Li s - 98 -8.660764 6 Li s 10 6.401218 1 Li s - 73 -6.333154 5 Li s 131 -6.110480 7 Li s - 103 -4.465566 6 Li px 105 -4.473734 6 Li pz - 15 -3.435894 1 Li px 17 -3.387752 1 Li pz + 102 28.376631 6 Li s 14 -15.334372 1 Li s + 98 -9.236655 6 Li s 131 -7.015623 7 Li s + 73 -6.685603 5 Li s 10 6.228742 1 Li s + 103 -4.379996 6 Li px 105 -4.271041 6 Li pz + 15 -3.255854 1 Li px 17 -3.089486 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.927406D-02 - MO Center= -7.5D-01, -7.9D-01, -3.6D-01, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.910562D-02 + MO Center= -3.5D-01, -7.6D-01, -5.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.184783 5 Li s 131 -4.621155 7 Li s - 15 -3.258540 1 Li px 17 3.271901 1 Li pz - 74 -2.107692 5 Li px 134 2.046026 7 Li pz - 99 -1.912941 6 Li px 101 1.702680 6 Li pz - 103 1.686644 6 Li px 105 -1.670824 6 Li pz + 73 4.784992 5 Li s 131 -4.613220 7 Li s + 17 3.284610 1 Li pz 15 -3.065587 1 Li px + 74 -2.150988 5 Li px 134 2.076230 7 Li pz + 101 1.886893 6 Li pz 99 -1.756860 6 Li px + 103 1.760139 6 Li px 105 -1.651176 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.047861D-02 - MO Center= -3.0D-01, -6.4D-01, -3.8D-01, r^2= 3.4D+01 + Vector 51 Occ=0.000000D+00 E= 2.958766D-02 + MO Center= -3.3D-01, -9.0D-01, -3.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.616463 1 Li s 98 4.401597 6 Li s - 73 -3.858356 5 Li s 131 -3.518865 7 Li s - 69 -1.876764 5 Li s 72 -1.625173 5 Li pz - 127 -1.620746 7 Li s 100 1.581967 6 Li py - 10 -1.566110 1 Li s 128 -1.400113 7 Li px + 102 3.930740 6 Li s 98 3.655072 6 Li s + 131 -3.007344 7 Li s 73 -2.785170 5 Li s + 100 1.769159 6 Li py 128 -1.638129 7 Li px + 14 1.510203 1 Li s 72 -1.494106 5 Li pz + 127 -1.332473 7 Li s 69 -1.210416 5 Li s - Vector 52 Occ=0.000000D+00 E= 4.021224D-02 - MO Center= -3.7D-01, -8.3D-01, -7.6D-01, r^2= 4.0D+01 + Vector 52 Occ=0.000000D+00 E= 4.031912D-02 + MO Center= -6.7D-01, -7.3D-01, -3.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.524436 5 Li s 131 -34.004963 7 Li s - 15 -13.850161 1 Li px 17 13.306454 1 Li pz - 76 5.370080 5 Li pz 69 -5.172806 5 Li s - 74 -5.134618 5 Li px 14 -4.948941 1 Li s - 127 4.905334 7 Li s 132 -4.794490 7 Li px + 131 -37.538474 7 Li s 73 35.193282 5 Li s + 17 14.140973 1 Li pz 15 -13.511723 1 Li px + 134 5.584255 7 Li pz 127 5.313515 7 Li s + 69 -5.100875 5 Li s 74 -4.996516 5 Li px + 132 -4.930661 7 Li px 76 4.681027 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.133433D-02 - MO Center= -1.0D+00, -2.5D+00, -5.2D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.152517D-02 + MO Center= -7.6D-01, -2.4D+00, -1.1D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.962520 1 Li s 131 -17.333661 7 Li s - 102 -9.351443 6 Li s 73 -7.915707 5 Li s - 17 3.879302 1 Li pz 10 -3.806407 1 Li s - 134 3.301771 7 Li pz 132 -2.729376 7 Li px - 98 -2.671021 6 Li s 127 2.399776 7 Li s + 14 35.167002 1 Li s 73 -15.990161 5 Li s + 131 -10.068599 7 Li s 102 -8.670824 6 Li s + 10 -3.713462 1 Li s 15 3.473903 1 Li px + 74 3.207109 5 Li px 98 -2.693102 6 Li s + 76 -2.458246 5 Li pz 134 2.388487 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.598259D-02 - MO Center= -1.2D+00, -8.8D-01, -1.2D+00, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 4.636383D-02 + MO Center= -1.2D+00, -6.7D-01, -1.2D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.425240 1 Li s 73 -12.499393 5 Li s - 131 -12.168250 7 Li s 102 7.671725 6 Li s - 10 -7.102009 1 Li s 98 -4.159119 6 Li s - 69 3.577744 5 Li s 127 3.468342 7 Li s - 16 3.286831 1 Li py 74 2.798752 5 Li px + 14 17.871746 1 Li s 73 -12.479759 5 Li s + 131 -12.062870 7 Li s 10 -7.104838 1 Li s + 102 7.079208 6 Li s 98 -3.912804 6 Li s + 69 3.435455 5 Li s 16 3.378074 1 Li py + 127 3.290419 7 Li s 74 2.837970 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.481310D-02 - MO Center= 1.5D-01, -9.2D-01, -1.3D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.500362D-02 + MO Center= 5.0D-02, -1.0D+00, 7.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.275435 4 H s 33 5.061035 2 H s - 73 -4.789644 5 Li s 69 3.933103 5 Li s - 131 3.333626 7 Li s 127 -3.184069 7 Li s - 72 1.788285 5 Li pz 76 -1.621714 5 Li pz - 128 -1.556947 7 Li px 52 1.356955 4 H s + 53 5.537035 4 H s 33 -4.905643 2 H s + 131 -3.558362 7 Li s 127 3.382594 7 Li s + 69 -3.307085 5 Li s 73 2.949700 5 Li s + 128 1.588965 7 Li px 72 -1.564532 5 Li pz + 132 -1.395411 7 Li px 52 -1.320926 4 H s - Vector 56 Occ=0.000000D+00 E= 5.652435D-02 - MO Center= 1.5D-01, -1.5D+00, 2.5D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 5.569191D-02 + MO Center= 1.5D-01, -1.7D+00, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.296373 2 H s 53 8.642686 4 H s - 98 -7.220729 6 Li s 14 -7.033704 1 Li s - 73 5.372286 5 Li s 10 5.261160 1 Li s - 131 5.072534 7 Li s 69 -4.194181 5 Li s - 127 -4.118765 7 Li s 102 -3.353964 6 Li s + 14 9.718516 1 Li s 53 -8.832328 4 H s + 33 -8.673115 2 H s 98 6.441174 6 Li s + 131 -5.635855 7 Li s 10 -5.296085 1 Li s + 73 -5.028792 5 Li s 127 4.493712 7 Li s + 69 4.264011 5 Li s 99 -1.948164 6 Li px - Vector 57 Occ=0.000000D+00 E= 7.499764D-02 - MO Center= -8.3D-01, -1.4D+00, -8.9D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.580048D-02 + MO Center= -1.0D+00, -1.2D+00, -7.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.995858 5 Li s 131 -7.532030 7 Li s - 127 6.304980 7 Li s 69 -5.011491 5 Li s - 11 4.813693 1 Li px 17 3.822144 1 Li pz - 15 -3.761188 1 Li px 13 -3.665967 1 Li pz - 33 -2.313991 2 H s 130 -2.115288 7 Li pz + 131 8.199900 7 Li s 73 -7.350481 5 Li s + 69 6.208552 5 Li s 127 -5.258830 7 Li s + 13 4.908935 1 Li pz 17 -3.834070 1 Li pz + 15 3.674571 1 Li px 11 -3.454950 1 Li px + 53 -2.639468 4 H s 130 2.309947 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.680343D-02 - MO Center= -7.3D-01, -1.2D+00, -6.1D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.616105D-02 + MO Center= -6.4D-01, -1.4D+00, -9.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.946490 6 Li s 53 7.657115 4 H s - 33 7.298972 2 H s 10 -6.370057 1 Li s - 131 -5.428029 7 Li s 69 -3.766950 5 Li s - 13 -3.484025 1 Li pz 73 -2.067801 5 Li s - 103 -1.886686 6 Li px 105 -1.877253 6 Li pz + 33 -6.895076 2 H s 10 6.717169 1 Li s + 53 -6.581909 4 H s 102 -4.668597 6 Li s + 11 3.745891 1 Li px 73 3.555433 5 Li s + 127 3.178927 7 Li s 94 1.499347 6 Li s + 13 1.456121 1 Li pz 7 -1.309032 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.839081D-02 - MO Center= 3.8D-01, 2.3D+00, 4.4D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.312298D-02 + MO Center= 5.4D-01, 3.1D+00, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.330926 6 Li s 73 -5.382557 5 Li s - 131 -4.331609 7 Li s 150 -3.842746 8 H s - 43 3.462877 3 H s 10 2.785689 1 Li s - 149 2.231171 8 H s 42 -2.124717 3 H s - 103 -1.888668 6 Li px 105 -1.890699 6 Li pz + 102 16.214777 6 Li s 14 -6.119940 1 Li s + 73 -4.957132 5 Li s 131 -4.603627 7 Li s + 150 -4.474297 8 H s 43 4.163904 3 H s + 103 -2.727806 6 Li px 105 -2.698497 6 Li pz + 149 2.514150 8 H s 42 -2.418429 3 H s - Vector 60 Occ=0.000000D+00 E= 9.443586D-02 - MO Center= 1.7D-01, 2.0D-01, 1.8D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.203703D-02 + MO Center= 1.5D-01, -1.6D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.836343 1 Li s 102 -5.638505 6 Li s - 98 -4.933929 6 Li s 10 3.400364 1 Li s - 150 2.513306 8 H s 43 -2.496472 3 H s - 99 1.861736 6 Li px 101 1.758668 6 Li pz - 32 -1.718944 2 H s 52 -1.654261 4 H s + 14 9.477608 1 Li s 102 -5.662649 6 Li s + 98 -5.237390 6 Li s 10 3.912391 1 Li s + 43 -2.336285 3 H s 150 2.184055 8 H s + 33 1.907053 2 H s 99 1.880516 6 Li px + 101 1.861172 6 Li pz 131 -1.721312 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.022551D-01 - MO Center= -4.8D-01, -9.7D-01, -5.7D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 1.015475D-01 + MO Center= -4.6D-01, -9.5D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.181967 4 H s 33 2.032431 2 H s - 131 -2.018587 7 Li s 73 1.615697 5 Li s - 52 0.971144 4 H s 32 -0.950141 2 H s - 13 -0.942457 1 Li pz 11 0.837733 1 Li px - 17 0.676148 1 Li pz 15 -0.662723 1 Li px + 53 -2.119491 4 H s 33 2.075381 2 H s + 73 1.870031 5 Li s 131 -1.779732 7 Li s + 52 1.008199 4 H s 32 -0.979581 2 H s + 13 -0.867652 1 Li pz 11 0.816900 1 Li px + 15 -0.712941 1 Li px 17 0.604233 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.225503D-01 - MO Center= -1.9D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.221604D-01 + MO Center= -1.6D-01, -1.2D+00, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.993605 2 H s 53 3.241207 4 H s - 14 2.920359 1 Li s 10 -2.047699 1 Li s - 94 -1.285299 6 Li s 102 -1.083810 6 Li s - 13 -0.926780 1 Li pz 95 0.918031 6 Li px - 69 -0.862656 5 Li s 124 -0.827063 7 Li px + 53 4.004600 4 H s 33 3.501844 2 H s + 14 3.385898 1 Li s 10 -1.930499 1 Li s + 102 -1.474019 6 Li s 94 -1.230583 6 Li s + 69 -1.067151 5 Li s 131 -0.908306 7 Li s + 97 0.848561 6 Li pz 127 -0.852678 7 Li s - Vector 63 Occ=0.000000D+00 E= 1.284122D-01 - MO Center= -7.8D-01, -1.1D+00, -7.5D-01, r^2= 1.7D+01 + Vector 63 Occ=0.000000D+00 E= 1.291299D-01 + MO Center= -7.6D-01, -9.9D-01, -7.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.359091 5 Li s 131 -4.266669 7 Li s - 127 2.849735 7 Li s 69 -2.748037 5 Li s - 11 2.249273 1 Li px 17 2.174128 1 Li pz - 13 -2.143821 1 Li pz 15 -2.143180 1 Li px - 33 -1.782525 2 H s 53 1.254097 4 H s + 131 -4.213599 7 Li s 73 4.140341 5 Li s + 127 2.856341 7 Li s 69 -2.822127 5 Li s + 13 -2.252929 1 Li pz 11 2.224232 1 Li px + 15 -2.105690 1 Li px 17 2.113407 1 Li pz + 53 1.456860 4 H s 33 -1.410774 2 H s - Vector 64 Occ=0.000000D+00 E= 1.332876D-01 - MO Center= -2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.332623D-01 + MO Center= 1.3D-02, -1.4D+00, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.712650 4 H s 33 -5.672839 2 H s - 73 2.109841 5 Li s 131 -2.062741 7 Li s - 69 -1.195973 5 Li s 65 -1.112432 5 Li s - 68 -1.081480 5 Li pz 97 1.051910 6 Li pz - 95 -0.989988 6 Li px 123 0.909246 7 Li s + 33 6.129189 2 H s 53 -6.007501 4 H s + 131 2.009864 7 Li s 73 -1.920860 5 Li s + 127 -1.033351 7 Li s 95 0.994133 6 Li px + 97 -0.997071 6 Li pz 123 -0.998763 7 Li s + 65 0.967201 5 Li s 124 -0.948526 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.406937D-01 - MO Center= -3.0D-01, -1.1D+00, -7.3D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.402603D-01 + MO Center= -5.3D-01, -1.1D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.496133 2 H s 98 -1.723997 6 Li s - 14 1.600007 1 Li s 102 -1.219697 6 Li s - 127 -1.018167 7 Li s 10 0.959965 1 Li s - 53 0.934846 4 H s 7 -0.838055 1 Li px - 6 -0.830494 1 Li s 99 0.795413 6 Li px + 53 1.922350 4 H s 14 1.874237 1 Li s + 98 -1.629273 6 Li s 33 1.590565 2 H s + 102 -1.294995 6 Li s 69 -0.832813 5 Li s + 127 -0.776485 7 Li s 6 -0.741219 1 Li s + 7 -0.730645 1 Li px 9 -0.720540 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.588295D-01 - MO Center= -6.3D-01, -9.8D-01, -5.8D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.586538D-01 + MO Center= -5.7D-01, -9.3D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -3.032725 6 Li s 10 2.822383 1 Li s - 53 2.628091 4 H s 33 2.455024 2 H s - 84 1.077203 5 Li dxy 69 -1.069076 5 Li s - 145 1.070944 7 Li dyz 127 -0.948492 7 Li s - 12 0.827783 1 Li py 94 -0.779269 6 Li s + 98 -2.884558 6 Li s 10 2.649457 1 Li s + 53 2.557739 4 H s 33 2.521363 2 H s + 84 1.108606 5 Li dxy 145 1.110048 7 Li dyz + 127 -1.088133 7 Li s 69 -1.078862 5 Li s + 14 -0.800979 1 Li s 12 0.732860 1 Li py - Vector 67 Occ=0.000000D+00 E= 1.802160D-01 - MO Center= -1.0D-01, -1.1D+00, 2.2D-01, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 1.798778D-01 + MO Center= 1.6D-01, -1.1D+00, 7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.122064 4 H s 142 -1.090073 7 Li dxy - 102 1.045907 6 Li s 113 -0.982877 6 Li dxy - 14 -0.931548 1 Li s 33 -0.889415 2 H s - 116 0.838198 6 Li dyz 87 0.771119 5 Li dyz - 52 0.726189 4 H s 32 -0.707342 2 H s + 87 0.979712 5 Li dyz 142 -0.959627 7 Li dxy + 53 0.937447 4 H s 116 0.930234 6 Li dyz + 113 -0.900604 6 Li dxy 33 -0.879132 2 H s + 32 -0.702806 2 H s 52 0.696686 4 H s + 84 0.544395 5 Li dxy 145 -0.523253 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.834803D-01 - MO Center= -2.3D-01, -8.8D-01, -4.9D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.832175D-01 + MO Center= -3.3D-01, -8.9D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.663485 6 Li s 14 -4.909735 1 Li s - 10 2.356825 1 Li s 98 -1.910194 6 Li s - 33 1.210362 2 H s 105 -1.012485 6 Li pz - 87 -1.001715 5 Li dyz 103 -0.962750 6 Li px - 6 -0.918471 1 Li s 53 0.914377 4 H s + 14 4.924659 1 Li s 102 -4.473031 6 Li s + 10 -2.585351 1 Li s 98 1.914272 6 Li s + 53 -1.079760 4 H s 33 -1.009953 2 H s + 6 0.914763 1 Li s 17 0.847911 1 Li pz + 15 0.842576 1 Li px 103 0.830427 6 Li px - Vector 69 Occ=0.000000D+00 E= 2.082598D-01 - MO Center= 4.3D-02, -1.3D+00, 1.1D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.081116D-01 + MO Center= 4.9D-02, -1.4D+00, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.600270 2 H s 53 3.291377 4 H s - 69 -3.274269 5 Li s 127 -3.140668 7 Li s - 10 2.386460 1 Li s 14 2.289122 1 Li s - 73 -1.728897 5 Li s 94 -1.703084 6 Li s - 102 1.416145 6 Li s 131 -1.383043 7 Li s + 53 3.503939 4 H s 33 3.248917 2 H s + 69 -3.190750 5 Li s 127 -3.153012 7 Li s + 10 2.350666 1 Li s 14 1.884724 1 Li s + 94 -1.500412 6 Li s 72 -1.205595 5 Li pz + 128 -1.179486 7 Li px 114 1.167143 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.233410D-01 - MO Center= 2.9D-01, -1.1D+00, 4.0D-01, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.221228D-01 + MO Center= 5.0D-01, -1.3D+00, 4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.961802 1 Li s 98 -4.697601 6 Li s - 131 -3.020897 7 Li s 73 -2.922827 5 Li s - 53 1.732289 4 H s 127 1.268403 7 Li s - 99 1.191363 6 Li px 115 1.118280 6 Li dyy - 101 1.112199 6 Li pz 33 1.013890 2 H s + 14 6.162100 1 Li s 98 -5.817489 6 Li s + 73 -3.571209 5 Li s 131 -3.515147 7 Li s + 33 2.904803 2 H s 53 2.704794 4 H s + 99 1.333933 6 Li px 101 1.292258 6 Li pz + 102 1.263934 6 Li s 115 1.204440 6 Li dyy - Vector 71 Occ=0.000000D+00 E= 2.269749D-01 - MO Center= -9.7D-02, -1.4D+00, -7.3D-01, r^2= 1.6D+01 + Vector 71 Occ=0.000000D+00 E= 2.278433D-01 + MO Center= -7.7D-01, -1.3D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.519900 4 H s 98 -3.985597 6 Li s - 131 -4.005184 7 Li s 73 2.104580 5 Li s - 17 1.822054 1 Li pz 15 -1.810034 1 Li px - 7 -1.603227 1 Li px 14 1.602589 1 Li s - 52 1.578908 4 H s 33 1.554245 2 H s + 33 5.772901 2 H s 73 -3.501512 5 Li s + 131 2.755008 7 Li s 98 -2.641077 6 Li s + 17 -2.032953 1 Li pz 15 1.889587 1 Li px + 9 -1.384527 1 Li pz 99 1.310260 6 Li px + 69 -1.224523 5 Li s 32 1.048561 2 H s - Vector 72 Occ=0.000000D+00 E= 2.292126D-01 - MO Center= -7.1D-01, -1.4D+00, -5.5D-02, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.285079D-01 + MO Center= -1.4D-01, -1.3D+00, -7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.719794 2 H s 98 -6.804816 6 Li s - 53 5.734290 4 H s 73 -3.005609 5 Li s - 6 -2.096034 1 Li s 99 1.886088 6 Li px - 14 1.869110 1 Li s 94 -1.661466 6 Li s - 123 -1.449828 7 Li s 9 -1.381849 1 Li pz + 53 8.652081 4 H s 98 -6.582356 6 Li s + 33 6.109834 2 H s 131 -2.424889 7 Li s + 6 -2.139305 1 Li s 101 1.700034 6 Li pz + 94 -1.615212 6 Li s 102 1.530931 6 Li s + 65 -1.449363 5 Li s 7 -1.354340 1 Li px - Vector 73 Occ=0.000000D+00 E= 2.449381D-01 - MO Center= -1.2D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.451275D-01 + MO Center= -1.1D-01, -1.3D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.254272 2 H s 53 -3.135938 4 H s - 32 2.630249 2 H s 127 -2.318991 7 Li s - 69 2.297234 5 Li s 52 -2.180043 4 H s - 73 -1.673097 5 Li s 95 1.413484 6 Li px - 124 -1.362426 7 Li px 123 -1.208801 7 Li s + 53 -3.833728 4 H s 33 3.510803 2 H s + 52 -2.436069 4 H s 32 2.256878 2 H s + 69 2.234894 5 Li s 127 -2.193270 7 Li s + 131 1.294509 7 Li s 68 1.256852 5 Li pz + 97 -1.246960 6 Li pz 124 -1.187165 7 Li px - Vector 74 Occ=0.000000D+00 E= 2.500905D-01 - MO Center= -8.3D-01, -1.3D+00, -7.2D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.511783D-01 + MO Center= -7.6D-01, -1.2D+00, -8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.375666 2 H s 29 -1.144546 1 Li dzz - 24 1.127806 1 Li dxx 52 -1.091666 4 H s - 127 0.946353 7 Li s 69 -0.896260 5 Li s - 128 0.744222 7 Li px 72 -0.702220 5 Li pz - 146 -0.686878 7 Li dzz 83 0.653848 5 Li dxx + 52 -1.268553 4 H s 32 1.256936 2 H s + 24 1.081298 1 Li dxx 29 -1.082160 1 Li dzz + 69 -0.918448 5 Li s 127 0.898211 7 Li s + 72 -0.704567 5 Li pz 128 0.687521 7 Li px + 28 0.664216 1 Li dyz 83 0.656668 5 Li dxx - Vector 75 Occ=0.000000D+00 E= 2.616054D-01 - MO Center= -1.7D-01, -1.4D+00, -1.7D-01, r^2= 1.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.609428D-01 + MO Center= -2.3D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.587123 1 Li s 102 -4.909472 6 Li s - 113 1.338179 6 Li dxy 116 1.340880 6 Li dyz - 52 1.199123 4 H s 25 1.183705 1 Li dxy - 28 1.170811 1 Li dyz 32 1.011036 2 H s - 27 0.964334 1 Li dyy 131 -0.874021 7 Li s + 14 7.344710 1 Li s 102 -5.017971 6 Li s + 25 1.467864 1 Li dxy 28 1.440861 1 Li dyz + 32 1.368772 2 H s 113 1.330096 6 Li dxy + 116 1.332804 6 Li dyz 52 1.305956 4 H s + 73 -1.112715 5 Li s 131 -1.103959 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.867495D-01 - MO Center= 6.8D-01, -9.6D-01, 5.5D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.855672D-01 + MO Center= 3.1D-01, -1.1D+00, 3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.981754 6 Li s 94 -6.138350 6 Li s - 14 -5.806330 1 Li s 95 4.527934 6 Li px - 97 4.389161 6 Li pz 52 3.415572 4 H s - 32 3.112806 2 H s 53 3.112053 4 H s - 7 2.872949 1 Li px 33 2.866375 2 H s + 102 -5.515218 6 Li s 94 5.219416 6 Li s + 52 -3.860835 4 H s 32 -3.813005 2 H s + 53 -3.665269 4 H s 33 -3.577809 2 H s + 97 -3.539057 6 Li pz 95 -3.496797 6 Li px + 123 2.578895 7 Li s 65 2.489121 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.934154D-01 - MO Center= -4.3D-01, -1.2D+00, -6.8D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 2.981624D-01 + MO Center= -2.1D-01, -1.1D+00, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.833339 1 Li s 102 -8.110549 6 Li s - 10 -6.561918 1 Li s 131 -4.722089 7 Li s - 6 -3.937089 1 Li s 53 3.874168 4 H s - 52 3.664526 4 H s 73 -3.304833 5 Li s - 7 -3.216582 1 Li px 9 -3.230749 1 Li pz + 14 17.050324 1 Li s 102 -10.705779 6 Li s + 10 -6.306218 1 Li s 6 -4.227188 1 Li s + 7 -3.955174 1 Li px 9 -3.855129 1 Li pz + 94 3.316908 6 Li s 73 -3.289819 5 Li s + 97 -3.257073 6 Li pz 98 3.214336 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.064411D-01 - MO Center= -2.3D-01, -1.3D+00, -2.0D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 3.065728D-01 + MO Center= -2.1D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.809029 2 H s 73 -6.620948 5 Li s - 32 5.857119 2 H s 53 -5.775187 4 H s - 52 -5.188533 4 H s 131 4.817106 7 Li s - 97 -3.319479 6 Li pz 124 -3.204448 7 Li px - 68 3.090334 5 Li pz 95 3.060565 6 Li px + 53 -6.408307 4 H s 33 5.943016 2 H s + 131 5.734525 7 Li s 52 -5.582885 4 H s + 32 5.380205 2 H s 73 -5.060919 5 Li s + 95 3.230668 6 Li px 68 3.038009 5 Li pz + 97 -3.042061 6 Li pz 124 -3.035458 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.253119D-01 - MO Center= -7.9D-01, -1.2D+00, -8.0D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.258482D-01 + MO Center= -7.7D-01, -1.1D+00, -7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.355770 5 Li s 131 -3.185445 7 Li s - 9 -1.654462 1 Li pz 28 -1.611983 1 Li dyz - 25 1.597194 1 Li dxy 32 1.602188 2 H s - 15 -1.584947 1 Li px 17 1.583079 1 Li pz - 69 -1.527733 5 Li s 7 1.500318 1 Li px + 73 3.564077 5 Li s 131 -3.438249 7 Li s + 17 1.667614 1 Li pz 15 -1.654936 1 Li px + 69 -1.567703 5 Li s 9 -1.558419 1 Li pz + 7 1.540842 1 Li px 127 1.490915 7 Li s + 28 -1.440406 1 Li dyz 25 1.417038 1 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.432818D-01 - MO Center= -7.7D-01, -1.3D+00, -6.3D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.436537D-01 + MO Center= -2.8D-01, -1.6D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.585639 1 Li s 131 -5.781313 7 Li s - 73 -5.665112 5 Li s 10 -4.633497 1 Li s - 123 3.266613 7 Li s 65 3.188601 5 Li s - 127 2.902062 7 Li s 69 2.713242 5 Li s - 102 2.694453 6 Li s 26 2.543719 1 Li dxz + 102 6.539584 6 Li s 131 -4.806342 7 Li s + 73 -4.656898 5 Li s 10 -3.956101 1 Li s + 14 3.146336 1 Li s 65 2.769991 5 Li s + 123 2.772242 7 Li s 26 2.555310 1 Li dxz + 69 1.938185 5 Li s 127 1.913182 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.493597D-01 - MO Center= 3.2D-01, 2.7D+00, 3.3D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.465734D-01 + MO Center= -4.4D-02, 1.4D+00, -3.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.959288 6 Li s 14 -8.369603 1 Li s - 98 -2.858009 6 Li s 33 2.500387 2 H s - 53 2.491675 4 H s 6 1.914265 1 Li s - 95 1.795402 6 Li px 97 1.744086 6 Li pz - 103 -1.733320 6 Li px 105 -1.719056 6 Li pz + 14 10.097264 1 Li s 131 -3.844842 7 Li s + 73 -3.689573 5 Li s 102 -3.130837 6 Li s + 53 -2.709290 4 H s 33 -2.534020 2 H s + 6 -2.470222 1 Li s 10 -2.233913 1 Li s + 98 2.137266 6 Li s 127 2.077106 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.622905D-01 - MO Center= -4.7D-01, -4.8D-01, -5.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.628914D-01 + MO Center= -5.9D-01, -4.8D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.013982 4 H s 33 1.600099 2 H s - 6 1.541007 1 Li s 65 1.483949 5 Li s - 123 1.360531 7 Li s 10 1.219921 1 Li s - 32 -0.922006 2 H s 14 -0.903191 1 Li s - 27 -0.892381 1 Li dyy 98 -0.847423 6 Li s + 33 1.826381 2 H s 53 1.777740 4 H s + 6 1.742707 1 Li s 10 1.504429 1 Li s + 123 1.508832 7 Li s 14 -1.468987 1 Li s + 65 1.447925 5 Li s 102 1.389596 6 Li s + 98 -1.211138 6 Li s 27 -1.004561 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.796449D-01 - MO Center= -8.2D-02, -7.2D-01, -6.2D-01, r^2= 2.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.790571D-01 + MO Center= -4.1D-01, -7.0D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.046875 5 Li s 131 -10.602121 7 Li s - 15 -4.098596 1 Li px 17 3.848309 1 Li pz - 123 2.975580 7 Li s 65 -2.941642 5 Li s - 33 2.840978 2 H s 53 -2.620627 4 H s - 76 1.908221 5 Li pz 14 -1.828763 1 Li s + 131 -11.907014 7 Li s 73 11.260322 5 Li s + 17 4.195925 1 Li pz 15 -3.964028 1 Li px + 65 -3.006579 5 Li s 123 3.007512 7 Li s + 53 -2.696958 4 H s 33 2.530966 2 H s + 86 1.741139 5 Li dyy 144 -1.739956 7 Li dyy - Vector 84 Occ=0.000000D+00 E= 3.832607D-01 - MO Center= -5.5D-01, -1.2D+00, 2.3D-01, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.826883D-01 + MO Center= 3.2D-03, -1.2D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.074962 1 Li s 131 -6.097488 7 Li s - 94 -2.766191 6 Li s 73 -2.722609 5 Li s - 98 -1.982538 6 Li s 117 1.561281 6 Li dzz - 115 1.478803 6 Li dyy 123 1.483645 7 Li s - 112 1.432672 6 Li dxx 9 -1.135540 1 Li pz + 14 10.570269 1 Li s 73 -5.318269 5 Li s + 131 -3.661988 7 Li s 94 -2.763021 6 Li s + 98 -2.058737 6 Li s 102 -1.432928 6 Li s + 112 1.415837 6 Li dxx 115 1.410332 6 Li dyy + 117 1.369843 6 Li dzz 65 1.163630 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.886902D-01 - MO Center= -2.9D-01, -9.9D-01, 1.2D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.880990D-01 + MO Center= 5.8D-02, -1.1D+00, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.745014 7 Li s 53 2.558833 4 H s - 73 -1.600937 5 Li s 33 -1.450184 2 H s - 15 0.923385 1 Li px 117 -0.900669 6 Li dzz - 102 -0.884570 6 Li s 88 -0.808525 5 Li dzz - 17 -0.710772 1 Li pz 141 0.651196 7 Li dxx + 73 2.377788 5 Li s 33 1.981377 2 H s + 131 -1.954233 7 Li s 53 -1.799471 4 H s + 17 0.813323 1 Li pz 15 -0.799205 1 Li px + 88 0.666447 5 Li dzz 141 -0.662585 7 Li dxx + 31 0.608633 2 H s 51 -0.597806 4 H s - Vector 86 Occ=0.000000D+00 E= 3.917254D-01 - MO Center= -6.4D-03, -1.0D+00, -7.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.916007D-01 + MO Center= -3.6D-01, -1.2D+00, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.603765 6 Li s 14 -3.236264 1 Li s - 33 -2.683166 2 H s 73 -1.805840 5 Li s - 53 -1.770043 4 H s 94 -1.697140 6 Li s - 115 1.470756 6 Li dyy 112 1.454794 6 Li dxx - 17 -1.238089 1 Li pz 117 1.211016 6 Li dzz + 102 3.787874 6 Li s 53 -2.608924 4 H s + 33 -2.304797 2 H s 14 -2.113997 1 Li s + 94 -1.504029 6 Li s 115 1.318940 6 Li dyy + 117 1.240141 6 Li dzz 112 1.179577 6 Li dxx + 127 1.067641 7 Li s 131 -1.041279 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.943846D-01 - MO Center= 3.7D-01, -7.8D-02, 2.3D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.947152D-01 + MO Center= 4.4D-01, 3.4D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.666928 1 Li s 131 -1.568816 7 Li s - 73 -1.407705 5 Li s 94 -1.266176 6 Li s - 98 -1.253808 6 Li s 53 1.172187 4 H s - 96 1.029565 6 Li py 33 0.863829 2 H s - 92 -0.831110 6 Li py 112 0.719408 6 Li dxx + 14 1.763780 1 Li s 94 -1.568886 6 Li s + 73 -1.327002 5 Li s 131 -1.261879 7 Li s + 98 -1.230894 6 Li s 102 1.194913 6 Li s + 96 1.025563 6 Li py 115 0.950282 6 Li dyy + 117 0.888109 6 Li dzz 112 0.877065 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 3.986497D-01 - MO Center= -4.4D-01, -6.6D-01, -2.1D-01, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 3.985518D-01 + MO Center= -3.3D-01, -6.4D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.001419 1 Li s 126 -0.997471 7 Li pz - 95 -0.822137 6 Li px 102 -0.727837 6 Li s - 67 -0.714471 5 Li py 32 -0.704073 2 H s - 97 0.706705 6 Li pz 66 0.661215 5 Li px - 52 0.647164 4 H s 125 0.632358 7 Li py + 97 0.805900 6 Li pz 125 0.793132 7 Li py + 66 0.767380 5 Li px 67 -0.738794 5 Li py + 126 -0.712804 7 Li pz 95 -0.700181 6 Li px + 121 -0.679614 7 Li py 52 0.676007 4 H s + 32 -0.672210 2 H s 63 0.651898 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.048540D-01 - MO Center= -8.4D-02, -1.2D+00, -1.6D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.029237D-01 + MO Center= -8.5D-02, -1.2D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.528213 1 Li s 102 -3.083697 6 Li s - 33 -2.294932 2 H s 53 -2.214025 4 H s - 6 -1.761344 1 Li s 98 1.737755 6 Li s - 97 -1.594986 6 Li pz 95 -1.484002 6 Li px - 26 -1.453433 1 Li dxz 7 -1.379757 1 Li px + 14 3.001681 1 Li s 53 -2.281234 4 H s + 33 -2.126232 2 H s 102 -2.070513 6 Li s + 26 -1.698141 1 Li dxz 6 -1.657099 1 Li s + 95 -1.579923 6 Li px 97 -1.544780 6 Li pz + 9 -1.522984 1 Li pz 98 1.498839 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.212921D-01 - MO Center= -9.4D-01, -1.1D+00, -3.6D-01, r^2= 1.5D+01 + Vector 90 Occ=0.000000D+00 E= 4.227648D-01 + MO Center= -5.4D-01, -1.1D+00, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.159905 4 H s 52 -2.090754 4 H s - 97 -2.080323 6 Li pz 33 1.966546 2 H s - 32 1.741179 2 H s 7 -1.582125 1 Li px - 73 -1.474724 5 Li s 126 1.481377 7 Li pz - 95 1.414054 6 Li px 66 -1.387673 5 Li px + 53 -2.070024 4 H s 33 2.057248 2 H s + 32 1.986225 2 H s 95 1.970449 6 Li px + 52 -1.852285 4 H s 66 -1.614261 5 Li px + 97 -1.592759 6 Li pz 126 1.596034 7 Li pz + 9 1.581575 1 Li pz 83 1.343730 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.268593D-01 - MO Center= 3.1D-01, -1.3D+00, -1.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.245721D-01 + MO Center= 4.4D-02, -1.4D+00, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.314746 1 Li dxz 95 2.910695 6 Li px - 9 2.520915 1 Li pz 102 -2.271369 6 Li s - 114 -2.252646 6 Li dxz 112 -2.169213 6 Li dxx - 6 2.157138 1 Li s 97 2.109673 6 Li pz - 7 2.050969 1 Li px 131 1.816486 7 Li s + 26 3.336509 1 Li dxz 97 2.780473 6 Li pz + 7 2.423666 1 Li px 95 2.417760 6 Li px + 114 -2.334924 6 Li dxz 117 -2.176021 6 Li dzz + 9 2.154074 1 Li pz 102 -2.114277 6 Li s + 112 -2.017606 6 Li dxx 6 1.934097 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.424679D-01 - MO Center= -8.9D-01, -1.7D+00, -8.9D-01, r^2= 6.6D+00 + Vector 92 Occ=0.000000D+00 E= 4.419146D-01 + MO Center= -9.2D-01, -1.5D+00, -9.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.472239 1 Li s 8 -1.747385 1 Li py - 26 1.653414 1 Li dxz 53 -1.444197 4 H s - 33 -1.419059 2 H s 131 -1.359749 7 Li s - 4 1.192686 1 Li py 12 1.171329 1 Li py - 73 -1.155526 5 Li s 9 1.146478 1 Li pz + 14 3.749124 1 Li s 8 -1.921720 1 Li py + 26 1.698024 1 Li dxz 53 -1.414827 4 H s + 73 -1.336253 5 Li s 33 -1.310791 2 H s + 131 -1.278291 7 Li s 4 1.198911 1 Li py + 12 1.176998 1 Li py 102 -1.103073 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.602557D-01 - MO Center= 6.2D-01, 3.7D+00, 6.3D-01, r^2= 4.0D+00 + Vector 93 Occ=0.000000D+00 E= 4.643866D-01 + MO Center= 5.8D-01, 3.8D+00, 5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.908204 5 Li s 131 -0.825635 7 Li s - 69 0.539898 5 Li s 127 -0.480783 7 Li s - 9 0.447132 1 Li pz 67 -0.411510 5 Li py - 154 -0.406065 8 H px 156 0.401604 8 H pz - 47 -0.398630 3 H px 7 -0.392204 1 Li px + 131 -1.083765 7 Li s 73 1.051357 5 Li s + 127 -0.702657 7 Li s 69 0.653589 5 Li s + 154 -0.404815 8 H px 156 0.404797 8 H pz + 47 -0.397284 3 H px 49 0.397216 3 H pz + 125 0.352956 7 Li py 15 -0.349142 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.646669D-01 - MO Center= -4.0D-01, -1.4D+00, -5.9D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.649334D-01 + MO Center= -6.2D-01, -1.4D+00, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.320581 2 H s 33 5.152739 2 H s - 53 4.777416 4 H s 52 4.684062 4 H s - 98 -3.829035 6 Li s 68 -3.176897 5 Li pz - 124 -2.873613 7 Li px 88 -2.742867 5 Li dzz - 26 -2.724350 1 Li dxz 141 -2.448848 7 Li dxx + 52 5.068464 4 H s 53 4.867397 4 H s + 32 4.808725 2 H s 33 4.494672 2 H s + 98 -3.447908 6 Li s 124 -2.933224 7 Li px + 68 -2.807621 5 Li pz 26 -2.787821 1 Li dxz + 141 -2.525106 7 Li dxx 88 -2.385539 5 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.731797D-01 - MO Center= -4.8D-01, -1.6D+00, -7.0D-01, r^2= 9.9D+00 + Vector 95 Occ=0.000000D+00 E= 4.749234D-01 + MO Center= -8.7D-01, -1.5D+00, -3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 6.118428 4 H s 32 -5.026477 2 H s - 7 -4.843254 1 Li px 9 4.144513 1 Li pz - 131 -2.751931 7 Li s 73 2.679089 5 Li s - 11 2.452040 1 Li px 13 -2.284215 1 Li pz - 127 2.105498 7 Li s 69 -2.080121 5 Li s + 32 6.126349 2 H s 52 -4.889529 4 H s + 9 -4.795661 1 Li pz 7 3.830098 1 Li px + 131 2.705655 7 Li s 13 2.435138 1 Li pz + 73 -2.446582 5 Li s 11 -2.140165 1 Li px + 29 -2.001940 1 Li dzz 69 2.010731 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.779807D-01 - MO Center= -6.1D-01, -9.4D-01, -4.1D-01, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.774537D-01 + MO Center= -2.0D-01, -6.1D-01, -7.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.130992 1 Li dzz 24 4.013300 1 Li dxx - 32 -2.676845 2 H s 9 2.649052 1 Li pz - 6 -2.603516 1 Li s 10 -2.331342 1 Li s - 98 2.253799 6 Li s 7 2.184259 1 Li px - 27 2.184771 1 Li dyy 52 -1.876599 4 H s + 24 4.096338 1 Li dxx 29 3.622113 1 Li dzz + 52 -3.422672 4 H s 7 3.158020 1 Li px + 6 -2.589831 1 Li s 27 1.946723 1 Li dyy + 98 1.944363 6 Li s 14 1.784229 1 Li s + 95 1.782823 6 Li px 10 -1.761163 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.074691D-01 - MO Center= -7.6D-03, -4.9D-01, 1.7D-02, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 5.049564D-01 + MO Center= 2.7D-01, 2.4D+00, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.565993 5 Li s 65 2.399204 5 Li s - 9 -2.316424 1 Li pz 102 -2.308966 6 Li s - 124 2.263648 7 Li px 141 2.244575 7 Li dxx - 97 -2.083109 6 Li pz 123 -2.086622 7 Li s - 88 -2.003837 5 Li dzz 68 -1.842293 5 Li pz + 98 2.977149 6 Li s 102 -2.653277 6 Li s + 33 -2.480982 2 H s 53 -2.463651 4 H s + 24 -2.291291 1 Li dxx 29 -2.276489 1 Li dzz + 7 -1.566976 1 Li px 9 -1.496736 1 Li pz + 6 1.476039 1 Li s 73 1.244646 5 Li s + + Vector 98 Occ=0.000000D+00 E= 5.084159D-01 + MO Center= 2.9D-02, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.487827 5 Li s 123 -2.380333 7 Li s + 88 -2.347974 5 Li dzz 68 -2.291303 5 Li pz + 141 2.134019 7 Li dxx 124 2.029791 7 Li px + 9 -1.994318 1 Li pz 73 1.997697 5 Li s + 131 -1.962688 7 Li s 7 1.916229 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.248834D-01 + MO Center= 1.5D-01, -3.3D-01, 1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.179518 1 Li s 95 2.888646 6 Li px + 97 2.762813 6 Li pz 112 -2.741353 6 Li dxx + 117 -2.665632 6 Li dzz 32 2.471593 2 H s + 102 -2.461637 6 Li s 52 2.393203 4 H s + 26 2.312660 1 Li dxz 123 -2.134783 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.324807D-01 + MO Center= 5.3D-01, 3.2D+00, 5.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.484616 6 Li s 14 -5.234247 1 Li s + 149 3.562564 8 H s 42 -3.472216 3 H s + 150 -3.132091 8 H s 43 2.972746 3 H s + 95 1.683568 6 Li px 97 1.640249 6 Li pz + 73 -1.604140 5 Li s 131 -1.604707 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.659733D-01 + MO Center= -2.7D-01, -1.6D+00, -1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.297392 2 H s 52 -4.287388 4 H s + 33 -2.152205 2 H s 9 1.847536 1 Li pz + 127 1.705820 7 Li s 7 -1.669108 1 Li px + 53 1.588570 4 H s 65 1.564445 5 Li s + 123 -1.516037 7 Li s 97 -1.462812 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.808885D-01 + MO Center= 7.0D-02, -1.6D+00, -1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.954677 6 Li s 52 3.691774 4 H s + 6 -3.342562 1 Li s 53 -3.249884 4 H s + 33 -3.114039 2 H s 32 3.050126 2 H s + 98 3.015739 6 Li s 102 -2.951598 6 Li s + 24 2.452681 1 Li dxx 29 2.446823 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.071077D-01 + MO Center= 1.7D-01, -1.3D+00, 3.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.227436 4 H s 32 2.953307 2 H s + 131 -1.984924 7 Li s 73 1.915538 5 Li s + 65 1.344207 5 Li s 123 -1.233039 7 Li s + 127 1.235058 7 Li s 69 -1.178470 5 Li s + 97 -1.016820 6 Li pz 95 0.905693 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.307583D-01 + MO Center= -2.6D-03, -1.3D+00, 1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.907359 6 Li s 32 2.708247 2 H s + 52 2.348301 4 H s 14 -2.021070 1 Li s + 95 1.240769 6 Li px 98 1.209941 6 Li s + 123 -1.194127 7 Li s 65 -1.106032 5 Li s + 97 1.076688 6 Li pz 124 -1.066208 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.773936D-01 + MO Center= -3.5D-01, -1.5D+00, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.428515 4 H s 32 3.259295 2 H s + 9 -2.146568 1 Li pz 7 2.013967 1 Li px + 29 -1.508433 1 Li dzz 24 1.390213 1 Li dxx + 97 -1.160726 6 Li pz 95 0.989917 6 Li px + 39 -0.883625 2 H pz 57 0.836442 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.082902D-01 + MO Center= 2.1D-01, -1.3D+00, 7.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.102513 7 Li s 65 1.004205 5 Li s + 59 0.774792 4 H pz 112 0.774642 6 Li dxx + 117 -0.729289 6 Li dzz 37 -0.723080 2 H px + 69 0.648643 5 Li s 127 -0.595236 7 Li s + 97 0.556071 6 Li pz 32 0.513841 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.215543D-01 + MO Center= 2.9D-01, 1.9D+00, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.122066 6 Li s 98 -1.606544 6 Li s + 6 1.576615 1 Li s 32 -1.473217 2 H s + 52 -1.415593 4 H s 33 1.386637 2 H s + 53 1.319266 4 H s 7 0.781606 1 Li px + 9 0.735345 1 Li pz 14 -0.698434 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.255009D-01 + MO Center= 1.5D-01, 1.0D+00, 2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.727741 2 H s 6 1.696996 1 Li s + 52 -1.675564 4 H s 33 1.398113 2 H s + 53 1.324883 4 H s 98 -0.993648 6 Li s + 14 -0.970822 1 Li s 102 0.851705 6 Li s + 27 -0.740532 1 Li dyy 7 0.716429 1 Li px + + Vector 109 Occ=0.000000D+00 E= 8.454752D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848629 3 H px 49 -0.848247 3 H pz + 154 -0.844431 8 H px 156 0.843982 8 H pz + 69 -0.213269 5 Li s 127 0.201505 7 Li s + 131 -0.139467 7 Li s 73 0.119921 5 Li s + 33 0.080256 2 H s 99 0.069306 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.503010D-01 + MO Center= 6.0D-01, 3.8D+00, 6.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.430510 6 Li s 155 1.171607 8 H py + 48 -1.159613 3 H py 10 -0.737861 1 Li s + 14 0.705926 1 Li s 32 0.656755 2 H s + 52 0.631404 4 H s 53 -0.602472 4 H s + 102 -0.604039 6 Li s 33 -0.597166 2 H s + + Vector 111 Occ=0.000000D+00 E= 8.842058D-01 + MO Center= -7.6D-02, -1.3D+00, -7.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.487595 6 Li s 123 -1.453514 7 Li s + 53 1.349669 4 H s 65 -1.323812 5 Li s + 33 1.265623 2 H s 115 -1.008686 6 Li dyy + 6 0.934769 1 Li s 69 -0.873562 5 Li s + 127 -0.836005 7 Li s 59 -0.649850 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.120458D+00 + MO Center= -4.0D-01, -7.8D-01, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.000260 5 Li dxy 139 -0.834970 7 Li dyz + 77 -0.537554 5 Li dxx 140 0.525753 7 Li dzz + 84 -0.473125 5 Li dxy 81 0.439969 5 Li dyz + 65 0.430235 5 Li s 136 -0.395745 7 Li dxy + 145 0.382632 7 Li dyz 123 -0.365340 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.124713D+00 + MO Center= -5.3D-01, -7.6D-01, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.067654 5 Li dxz 137 -0.996442 7 Li dxz + 78 0.755592 5 Li dxy 139 -0.755442 7 Li dyz + 53 -0.732683 4 H s 33 0.679001 2 H s + 85 -0.644530 5 Li dxz 143 0.599316 7 Li dxz + 131 0.438187 7 Li s 73 -0.416049 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.128539D+00 + MO Center= -8.5D-01, -8.1D-01, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.669243 1 Li s 6 -2.092857 1 Li s + 139 -1.336304 7 Li dyz 78 -1.222112 5 Li dxy + 102 -0.909807 6 Li s 131 -0.829618 7 Li s + 73 -0.808453 5 Li s 145 0.727113 7 Li dyz + 84 0.672553 5 Li dxy 53 0.648923 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.131102D+00 + MO Center= -6.1D-01, -8.3D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.204751 6 Li s 98 1.178266 6 Li s + 102 -0.971527 6 Li s 137 0.733554 7 Li dxz + 79 0.661616 5 Li dxz 10 -0.657964 1 Li s + 77 0.631086 5 Li dxx 140 0.631438 7 Li dzz + 115 -0.504521 6 Li dyy 95 -0.477332 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.144793D+00 + MO Center= 3.6D-01, -1.2D+00, 3.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.641222 1 Li s 14 -1.663459 1 Li s + 10 1.652002 1 Li s 94 1.427026 6 Li s + 131 1.179065 7 Li s 53 -1.149518 4 H s + 73 1.133018 5 Li s 110 -1.067231 6 Li dyz + 33 -1.061890 2 H s 107 -1.033358 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.147294D+00 + MO Center= 3.7D-01, -1.3D+00, 3.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.938354 1 Li s 94 -2.871094 6 Li s + 14 -2.392708 1 Li s 65 -2.217629 5 Li s + 123 -2.190768 7 Li s 102 2.006778 6 Li s + 98 -1.819932 6 Li s 53 1.584785 4 H s + 27 -1.377840 1 Li dyy 33 1.358724 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.153648D+00 + MO Center= 3.0D-01, -1.2D+00, 2.5D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.265302 6 Li s 14 -2.038685 1 Li s + 115 -1.150769 6 Li dyy 6 1.134578 1 Li s + 131 1.089753 7 Li s 10 1.018493 1 Li s + 73 1.012578 5 Li s 112 -0.795786 6 Li dxx + 111 -0.777751 6 Li dzz 65 0.756843 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.161573D+00 + MO Center= -2.5D-01, -1.0D+00, 2.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.594345 7 Li s 33 -2.207972 2 H s + 65 -2.194728 5 Li s 53 1.999101 4 H s + 32 -1.401334 2 H s 52 1.396081 4 H s + 146 -0.966334 7 Li dzz 127 0.903269 7 Li s + 69 -0.865329 5 Li s 136 0.855188 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.170559D+00 + MO Center= 2.8D-01, -1.2D+00, 2.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.010299 4 H s 123 -1.971126 7 Li s + 65 -1.583767 5 Li s 98 -1.526103 6 Li s + 108 -1.428162 6 Li dxz 114 1.144385 6 Li dxz + 14 1.038802 1 Li s 6 -0.980914 1 Li s + 33 0.800740 2 H s 10 0.785678 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.172182D+00 + MO Center= 3.8D-01, -1.3D+00, 4.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.286686 2 H s 32 1.670483 2 H s + 53 -1.528395 4 H s 52 -1.420353 4 H s + 107 1.122218 6 Li dxy 65 -1.066247 5 Li s + 110 -1.064704 6 Li dyz 97 -0.814613 6 Li pz + 95 0.748546 6 Li px 127 -0.721430 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177961D+00 + MO Center= -5.5D-02, -1.0D+00, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.344095 5 Li s 131 1.221518 7 Li s + 73 -1.193739 5 Li s 123 -1.163878 7 Li s + 69 0.866757 5 Li s 107 0.804884 6 Li dxy + 127 -0.804577 7 Li s 110 -0.785836 6 Li dyz + 86 -0.719564 5 Li dyy 144 0.662287 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.190226D+00 + MO Center= -7.8D-02, -8.2D-01, -1.2D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.763706 7 Li s 65 1.708921 5 Li s + 131 1.574120 7 Li s 73 -1.259311 5 Li s + 127 -1.072596 7 Li s 52 -1.012020 4 H s + 81 0.956480 5 Li dyz 69 0.916764 5 Li s + 87 -0.742833 5 Li dyz 32 0.730746 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.190410D+00 + MO Center= -1.0D+00, -8.8D-01, -6.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.637379 6 Li s 33 -1.456367 2 H s + 53 -1.319261 4 H s 10 1.060267 1 Li s + 136 1.025439 7 Li dxy 73 0.906486 5 Li s + 95 -0.788873 6 Li px 32 -0.708607 2 H s + 142 -0.689592 7 Li dxy 102 -0.680396 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.208547D+00 + MO Center= -8.6D-01, -1.5D+00, -8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.517777 6 Li s 6 -3.882032 1 Li s + 123 -1.678998 7 Li s 65 -1.645587 5 Li s + 27 1.597398 1 Li dyy 112 -1.551538 6 Li dxx + 117 -1.555694 6 Li dzz 115 -1.508372 6 Li dyy + 10 -1.463850 1 Li s 14 1.434032 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.219029D+00 + MO Center= -8.5D-01, -1.5D+00, -8.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.841837 6 Li s 6 -1.323039 1 Li s + 115 -1.286209 6 Li dyy 10 -1.275131 1 Li s + 98 1.171818 6 Li s 19 1.150662 1 Li dxy + 22 1.075490 1 Li dyz 117 -1.010985 6 Li dzz + 112 -0.994341 6 Li dxx 26 -0.840462 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.254415D+00 + MO Center= -9.6D-01, -1.5D+00, -9.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.740852 7 Li s 65 -1.561256 5 Li s + 22 1.278092 1 Li dyz 19 -1.183871 1 Li dxy + 131 -1.161938 7 Li s 28 -1.130224 1 Li dyz + 73 1.109632 5 Li s 25 1.073715 1 Li dxy + 9 -0.985711 1 Li pz 7 0.980475 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.305125D+00 + MO Center= -8.4D-01, -1.5D+00, -9.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.432285 5 Li s 131 -1.277336 7 Li s + 65 -1.168905 5 Li s 18 -0.854456 1 Li dxx + 123 0.810693 7 Li s 23 0.761275 1 Li dzz + 15 -0.756957 1 Li px 17 0.736845 1 Li pz + 22 0.732752 1 Li dyz 19 -0.727442 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.310588D+00 + MO Center= -8.2D-01, -1.4D+00, -7.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.269283 1 Li s 123 3.217792 7 Li s + 94 -3.196559 6 Li s 65 3.091563 5 Li s + 6 -1.677411 1 Li s 131 -1.483077 7 Li s + 26 1.374018 1 Li dxz 73 -1.341955 5 Li s + 20 -1.223863 1 Li dxz 115 1.171876 6 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.336751D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.548426 3 H s 148 -6.545287 8 H s + 47 2.860884 3 H px 49 2.863390 3 H pz + 154 2.862135 8 H px 156 2.864612 8 H pz + 102 -1.865972 6 Li s 14 1.380892 1 Li s + 149 -1.060249 8 H s 42 1.051430 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.394202D+00 + MO Center= -3.0D-01, -1.2D+00, -2.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.496335 5 Li s 123 4.429499 7 Li s + 83 -1.714442 5 Li dxx 146 -1.700071 7 Li dzz + 86 -1.660338 5 Li dyy 144 -1.639766 7 Li dyy + 88 -1.414637 5 Li dzz 141 -1.395639 7 Li dxx + 98 -1.275425 6 Li s 82 -1.215172 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.437057D+00 + MO Center= -6.1D-02, -1.2D+00, -7.1D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.867133 5 Li s 123 -8.847642 7 Li s + 83 -3.198914 5 Li dxx 146 3.198857 7 Li dzz + 86 -3.000734 5 Li dyy 88 -2.992928 5 Li dzz + 141 2.984942 7 Li dxx 144 2.995598 7 Li dyy + 82 -1.844608 5 Li dzz 135 1.844612 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.486590D+00 + MO Center= -4.6D-01, -1.0D+00, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.144872 7 Li s 65 11.910410 5 Li s + 6 9.143699 1 Li s 94 8.629679 6 Li s + 141 -4.340229 7 Li dxx 88 -4.267264 5 Li dzz + 144 -4.018350 7 Li dyy 146 -4.004393 7 Li dzz + 86 -3.948494 5 Li dyy 83 -3.926468 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.506631D+00 + MO Center= -4.3D-01, -8.8D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.270211 5 Li s 123 -13.057317 7 Li s + 88 -4.585918 5 Li dzz 141 4.506056 7 Li dxx + 83 -4.382431 5 Li dxx 146 4.323315 7 Li dzz + 86 -4.217401 5 Li dyy 144 4.146023 7 Li dyy + 80 -2.375834 5 Li dyy 138 2.332641 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527636D+00 + MO Center= 4.5D-01, -1.3D+00, 4.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.684494 6 Li s 65 -7.947279 5 Li s + 123 -7.836590 7 Li s 112 -6.579048 6 Li dxx + 117 -6.601402 6 Li dzz 115 -6.002485 6 Li dyy + 6 5.162723 1 Li s 109 -3.474767 6 Li dyy + 90 -3.262913 6 Li s 106 -2.956740 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602913D+00 + MO Center= -7.2D-01, -1.6D+00, -7.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.119051 1 Li s 94 -8.037892 6 Li s + 24 -7.588272 1 Li dxx 29 -7.593179 1 Li dzz + 27 -6.617463 1 Li dyy 21 -3.890935 1 Li dyy + 123 -3.865235 7 Li s 65 -3.746910 5 Li s + 2 -3.661378 1 Li s 112 3.405795 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240809D+00 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.011953 1 Li s 102 -1.755250 6 Li s + 41 1.428093 3 H s 148 1.426071 8 H s + 40 -1.121949 3 H s 147 -1.122298 8 H s + 42 -1.030659 3 H s 149 -1.026834 8 H s + 98 0.531330 6 Li s 43 0.481578 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364613D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.703751 3 H s 148 -3.704414 8 H s + 102 3.616720 6 Li s 14 -2.329028 1 Li s + 42 -2.014846 3 H s 149 2.021328 8 H s + 150 -1.508396 8 H s 43 1.471877 3 H s + 40 -1.096846 3 H s 147 1.097271 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.383607D+00 + MO Center= -8.3D-03, -1.5D+00, 1.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.571586 2 H s 52 3.465815 4 H s + 31 -2.097152 2 H s 51 -2.011874 4 H s + 33 -1.209547 2 H s 30 1.197094 2 H s + 50 1.146828 4 H s 53 -1.102251 4 H s + 98 0.917278 6 Li s 102 -0.771908 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.413368D+00 + MO Center= 1.0D-01, -1.5D+00, 1.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.782258 4 H s 32 3.571132 2 H s + 51 2.096042 4 H s 31 -2.001281 2 H s + 50 -1.195683 4 H s 30 1.144307 2 H s + 97 -0.923658 6 Li pz 95 0.838864 6 Li px + 33 -0.771490 2 H s 68 0.749259 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230259D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.555658 3 H s 148 0.553768 8 H s + 44 0.521581 3 H px 46 0.522010 3 H pz + 151 -0.520636 8 H px 153 -0.521107 8 H pz + 102 -0.472565 6 Li s 47 -0.388001 3 H px + 49 -0.388333 3 H pz 154 0.387582 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.538528D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.759693 7 Li s 73 0.744216 5 Li s + 151 0.593178 8 H px 153 -0.592444 8 H pz + 44 0.588373 3 H px 46 -0.587750 3 H pz + 154 -0.285823 8 H px 156 0.285461 8 H pz + 47 -0.283778 3 H px 49 0.283523 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559084D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.033795 6 Li s 45 -0.839157 3 H py + 152 -0.833198 8 H py 53 -0.727905 4 H s + 33 -0.717912 2 H s 48 0.413899 3 H py + 155 0.411533 8 H py 94 0.370286 6 Li s + 102 -0.317302 6 Li s 99 -0.275475 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.713075D+00 + MO Center= 8.6D-02, -1.5D+00, 9.4D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.884738 4 H py 35 -0.853903 2 H py + 32 0.807133 2 H s 52 -0.810064 4 H s + 58 -0.572507 4 H py 38 0.553675 2 H py + 73 0.308539 5 Li s 97 -0.305062 6 Li pz + 53 -0.298046 4 H s 95 0.291564 6 Li px + + Vector 145 Occ=0.000000D+00 E= 3.741141D+00 + MO Center= 1.1D-02, -1.4D+00, 9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.889479 2 H py 32 0.877128 2 H s + 55 -0.857909 4 H py 52 0.842691 4 H s + 38 0.596214 2 H py 58 0.573986 4 H py + 53 0.474831 4 H s 33 0.462041 2 H s + 94 -0.445103 6 Li s 6 -0.440442 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825110D+00 + MO Center= -8.6D-02, -1.5D+00, 1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.530633 1 Li s 36 -0.871757 2 H pz + 54 -0.799778 4 H px 39 0.657498 2 H pz + 10 -0.632656 1 Li s 9 0.610147 1 Li pz + 32 -0.610391 2 H s 57 0.602781 4 H px + 7 0.555531 1 Li px 52 -0.514064 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.840947D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645280 3 H px 46 -0.644172 3 H pz + 151 -0.640460 8 H px 153 0.639407 8 H pz + 47 -0.468443 3 H px 49 0.467632 3 H pz + 154 0.465558 8 H px 156 -0.464799 8 H pz + 69 0.057385 5 Li s 127 -0.054643 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843400D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.909367 8 H py 45 0.901231 3 H py + 155 0.662870 8 H py 48 -0.657356 3 H py + 98 0.353178 6 Li s 10 -0.242238 1 Li s + 6 -0.224713 1 Li s 14 0.127859 1 Li s + 94 0.103417 6 Li s 123 -0.096382 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846142D+00 + MO Center= 1.3D-01, -1.5D+00, -5.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.984978 4 H s 32 0.936939 2 H s + 54 -0.941271 4 H px 36 0.865306 2 H pz + 7 0.786499 1 Li px 9 -0.748605 1 Li pz + 57 0.730896 4 H px 39 -0.672412 2 H pz + 73 -0.418257 5 Li s 131 0.419100 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.975750D+00 + MO Center= -6.4D-02, -1.5D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.092823 7 Li s 65 1.052654 5 Li s + 34 0.940561 2 H px 56 -0.867525 4 H pz + 37 -0.842892 2 H px 59 0.778492 4 H pz + 73 -0.389195 5 Li s 131 0.378855 7 Li s + 95 -0.299486 6 Li px 144 0.297447 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.980787D+00 + MO Center= 2.0D-01, -1.5D+00, -1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.436530 6 Li s 65 -1.151804 5 Li s + 123 -0.995018 7 Li s 56 0.857290 4 H pz + 34 0.769100 2 H px 59 -0.767471 4 H pz + 37 -0.691117 2 H px 115 -0.690765 6 Li dyy + 14 0.551530 1 Li s 112 -0.526602 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.308736D+00 + MO Center= -2.2D-01, -1.1D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.931435 6 Li s 123 2.927516 7 Li s + 65 2.840046 5 Li s 6 -1.522016 1 Li s + 89 -0.910495 6 Li s 118 -0.884274 7 Li s + 60 -0.853010 5 Li s 144 -0.747550 7 Li dyy + 115 -0.737138 6 Li dyy 146 -0.738270 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335344D+00 + MO Center= -6.3D-01, -7.7D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.359927 5 Li s 123 -3.311053 7 Li s + 131 -1.174156 7 Li s 73 1.157174 5 Li s + 60 -1.143262 5 Li s 118 1.133204 7 Li s + 61 0.894483 5 Li s 119 -0.888573 7 Li s + 86 -0.871042 5 Li dyy 83 -0.864417 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.373180D+00 + MO Center= -5.6D-01, -1.3D+00, -5.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.926607 1 Li s 65 1.682148 5 Li s + 123 1.688617 7 Li s 94 -1.181082 6 Li s + 1 -1.115367 1 Li s 102 -0.992670 6 Li s + 2 0.923021 1 Li s 14 0.870891 1 Li s + 27 -0.739377 1 Li dyy 24 -0.700005 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.420052D+00 + MO Center= 4.3D-02, -1.5D+00, 8.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.139334 1 Li s 94 2.777311 6 Li s + 89 -1.121224 6 Li s 1 -1.028345 1 Li s + 90 0.954799 6 Li s 27 -0.827448 1 Li dyy + 24 -0.821552 1 Li dxx 29 -0.820400 1 Li dzz + 2 0.791838 1 Li s 14 0.754184 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.031875D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642852 3 H s 148 -1.641800 8 H s + 102 -1.181574 6 Li s 47 0.939968 3 H px + 49 0.940784 3 H pz 154 0.939998 8 H px + 156 0.940799 8 H pz 44 -0.825486 3 H px + 46 -0.826199 3 H pz 151 -0.825652 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782225D+00 - MO Center= -3.0D+00, -8.3D-01, 1.5D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782299D+00 + MO Center= 1.6D+00, -7.4D-01, -3.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586875 7 Li s 119 0.437513 7 Li s + 60 0.586874 5 Li s 61 0.437531 5 Li s + 65 0.075183 5 Li s 73 -0.052667 5 Li s + 88 -0.034432 5 Li dzz 83 -0.033165 5 Li dxx + 86 -0.031765 5 Li dyy 131 0.028393 7 Li s - Vector 2 Occ=1.000000D+00 E=-1.782014D+00 - MO Center= 1.5D+00, -8.2D-01, -3.0D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781690D+00 + MO Center= -2.9D+00, -7.6D-01, 1.6D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586851 5 Li s 61 0.437551 5 Li s + 118 0.586858 7 Li s 119 0.437562 7 Li s + 123 0.074654 7 Li s 131 -0.053081 7 Li s + 141 -0.034219 7 Li dxx 146 -0.033108 7 Li dzz + 144 -0.031575 7 Li dyy 73 0.028543 5 Li s - Vector 3 Occ=1.000000D+00 E=-1.771812D+00 - MO Center= 1.0D+00, -1.2D+00, 1.0D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772365D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587236 6 Li s 90 0.435215 6 Li s + 89 0.587241 6 Li s 90 0.435288 6 Li s + 94 0.081980 6 Li s 117 -0.041262 6 Li dzz + 112 -0.041005 6 Li dxx 115 -0.035720 6 Li dyy + 102 -0.032426 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.750239D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.750763D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587348 1 Li s 2 0.433363 1 Li s + 1 0.587332 1 Li s 2 0.433397 1 Li s + 6 0.097771 1 Li s 14 -0.054487 1 Li s + 24 -0.047009 1 Li dxx 29 -0.047076 1 Li dzz + 27 -0.040543 1 Li dyy 10 0.032040 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.464711D-01 - MO Center= 7.0D-01, 4.0D+00, 7.2D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.443811D-01 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.247104 3 H s 148 0.247021 8 H s - 42 0.191867 3 H s 149 0.186980 8 H s - 40 0.181580 3 H s 147 0.181364 8 H s + 41 0.247130 3 H s 148 0.246910 8 H s + 149 0.188405 8 H s 42 0.187172 3 H s + 40 0.182030 3 H s 147 0.182025 8 H s + 102 0.057402 6 Li s 98 0.043171 6 Li s + 14 -0.042533 1 Li s 53 -0.032469 4 H s - Vector 6 Occ=1.000000D+00 E=-2.907315D-01 - MO Center= 1.1D-01, -1.4D+00, -9.0D-02, r^2= 3.7D+00 + Vector 6 Occ=1.000000D+00 E=-2.897322D-01 + MO Center= 1.6D-02, -1.4D+00, 2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.317436 4 H s 32 0.291270 2 H s - 94 0.180005 6 Li s 51 0.176717 4 H s - 6 0.174273 1 Li s 31 0.161274 2 H s + 52 0.305846 4 H s 32 0.302773 2 H s + 94 0.180407 6 Li s 6 0.176452 1 Li s + 31 0.168871 2 H s 51 0.168618 4 H s + 30 0.115436 2 H s 50 0.115308 4 H s + 98 0.104155 6 Li s 123 0.102407 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.633054D-01 - MO Center= -5.8D-02, -1.4D+00, 8.5D-02, r^2= 4.5D+00 + Vector 7 Occ=1.000000D+00 E=-2.627030D-01 + MO Center= 1.7D-02, -1.4D+00, 1.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.352633 2 H s 52 -0.326952 4 H s - 31 0.194584 2 H s 51 -0.182151 4 H s + 52 -0.337784 4 H s 32 0.334416 2 H s + 31 0.188528 2 H s 51 -0.188315 4 H s + 123 0.146092 7 Li s 65 -0.143782 5 Li s + 30 0.124651 2 H s 50 -0.124579 4 H s + 119 -0.057957 7 Li s 61 0.056711 5 Li s - Vector 8 Occ=0.000000D+00 E=-1.588983D-01 - MO Center= -2.1D-02, -5.7D-01, -2.0D+00, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.587030D-01 + MO Center= -1.0D+00, -4.5D-01, -8.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.534799 5 Li s 65 0.485311 5 Li s - 127 0.365154 7 Li s 123 0.333781 7 Li s - 53 -0.236593 4 H s 102 -0.227749 6 Li s - 68 -0.216251 5 Li pz 73 0.213899 5 Li s - 98 -0.157111 6 Li s + 127 0.460765 7 Li s 69 0.445346 5 Li s + 123 0.423404 7 Li s 65 0.410981 5 Li s + 102 -0.237798 6 Li s 33 -0.193377 2 H s + 53 -0.187110 4 H s 124 -0.178038 7 Li px + 68 -0.173263 5 Li pz 98 -0.140511 6 Li s - Vector 9 Occ=0.000000D+00 E=-1.554365D-01 - MO Center= -1.9D+00, -5.4D-01, 7.5D-02, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.555107D-01 + MO Center= -7.5D-01, -4.1D-01, -9.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.614214 7 Li s 73 0.570446 5 Li s - 127 -0.496611 7 Li s 123 -0.483809 7 Li s - 69 0.346689 5 Li s 65 0.334297 5 Li s - 33 0.266935 2 H s 124 0.237057 7 Li px - 15 -0.227641 1 Li px 17 0.214109 1 Li pz + 73 0.622519 5 Li s 131 -0.620456 7 Li s + 69 0.433121 5 Li s 65 0.423237 5 Li s + 127 -0.421925 7 Li s 123 -0.409588 7 Li s + 53 -0.237586 4 H s 17 0.231972 1 Li pz + 33 0.230346 2 H s 15 -0.226421 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.458848D-01 - MO Center= 1.8D+00, -1.0D+00, 1.7D+00, r^2= 8.6D+00 + Vector 10 Occ=0.000000D+00 E=-1.462448D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.663688 6 Li s 102 0.414480 6 Li s - 94 0.326826 6 Li s 14 -0.252756 1 Li s - 6 -0.195853 1 Li s 10 -0.188216 1 Li s - 99 0.168064 6 Li px + 98 0.737695 6 Li s 102 0.412867 6 Li s + 14 -0.305974 1 Li s 94 0.297532 6 Li s + 10 -0.235803 1 Li s 6 -0.180949 1 Li s + 33 -0.139357 2 H s 53 -0.136816 4 H s + 95 0.136681 6 Li px 97 0.135780 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.277663D-01 - MO Center= -5.2D-01, -2.4D+00, -6.4D-01, r^2= 1.4D+01 + Vector 11 Occ=0.000000D+00 E=-1.273814D-01 + MO Center= -6.2D-01, -2.4D+00, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.897367 1 Li s 10 0.654574 1 Li s - 102 -0.317362 6 Li s 33 -0.276754 2 H s - 53 -0.270018 4 H s 131 -0.248488 7 Li s - 73 -0.243331 5 Li s 98 0.238419 6 Li s - 100 -0.173372 6 Li py 6 0.167696 1 Li s + 14 0.952048 1 Li s 10 0.699678 1 Li s + 102 -0.366022 6 Li s 33 -0.271897 2 H s + 53 -0.262711 4 H s 131 -0.252297 7 Li s + 73 -0.242685 5 Li s 100 -0.198385 6 Li py + 98 0.182057 6 Li s 6 0.157505 1 Li s - Vector 12 Occ=0.000000D+00 E=-1.194810D-01 - MO Center= -6.0D-01, -7.5D-01, -8.0D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.197186D-01 + MO Center= -6.4D-01, -7.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.551671 1 Li s 14 0.514036 1 Li s - 131 -0.247352 7 Li s 73 -0.242927 5 Li s - 100 0.229969 6 Li py 70 -0.213170 5 Li px - 130 -0.189925 7 Li pz 99 0.155832 6 Li px - 101 0.156560 6 Li pz 53 -0.152957 4 H s + 14 0.516711 1 Li s 10 0.409727 1 Li s + 131 -0.281030 7 Li s 73 -0.271783 5 Li s + 100 0.226124 6 Li py 130 -0.193679 7 Li pz + 70 -0.188723 5 Li px 6 0.172152 1 Li s + 53 -0.161135 4 H s 33 -0.157134 2 H s - Vector 13 Occ=0.000000D+00 E=-1.088617D-01 - MO Center= -5.8D-02, -7.5D-01, -6.7D-02, r^2= 2.2D+01 + Vector 13 Occ=0.000000D+00 E=-1.087870D-01 + MO Center= -1.7D-03, -8.0D-01, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.015662 7 Li s 73 0.988983 5 Li s - 53 -0.669668 4 H s 33 0.630226 2 H s - 17 0.458859 1 Li pz 15 -0.437263 1 Li px - 101 -0.399362 6 Li pz 99 0.383802 6 Li px - 72 0.231452 5 Li pz 128 -0.208829 7 Li px + 73 0.998933 5 Li s 131 -1.001558 7 Li s + 33 0.642613 2 H s 53 -0.639156 4 H s + 17 0.438627 1 Li pz 15 -0.435115 1 Li px + 101 -0.388749 6 Li pz 99 0.378473 6 Li px + 128 -0.245704 7 Li px 72 0.235529 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.023928D-01 - MO Center= -4.4D-01, -1.4D+00, -3.6D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-1.023331D-01 + MO Center= -4.0D-01, -1.3D+00, -3.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.433931 5 Li py 129 -0.423440 7 Li py - 99 -0.233473 6 Li px 101 0.220355 6 Li pz - 70 -0.217199 5 Li px 130 0.216067 7 Li pz - 73 -0.198341 5 Li s 131 0.164671 7 Li s - 125 -0.150298 7 Li py + 129 -0.450181 7 Li py 71 0.442936 5 Li py + 101 0.233097 6 Li pz 99 -0.227070 6 Li px + 130 0.184190 7 Li pz 70 -0.181768 5 Li px + 67 0.146220 5 Li py 125 -0.145311 7 Li py + 123 -0.126372 7 Li s 65 0.124346 5 Li s - Vector 15 Occ=0.000000D+00 E=-9.281089D-02 - MO Center= 5.9D-01, -6.2D-01, 6.7D-01, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-9.361345D-02 + MO Center= 5.8D-01, -6.4D-01, 5.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.972943 6 Li s 14 -1.658901 1 Li s - 43 -0.879553 3 H s 100 0.880497 6 Li py - 150 0.757505 8 H s 98 -0.524339 6 Li s - 33 0.347156 2 H s 12 -0.320894 1 Li py - 53 0.314000 4 H s 17 -0.306242 1 Li pz + 102 2.479595 6 Li s 14 -2.037472 1 Li s + 100 0.807565 6 Li py 43 -0.762498 3 H s + 150 0.671044 8 H s 103 -0.396956 6 Li px + 105 -0.392181 6 Li pz 12 -0.387291 1 Li py + 104 0.351340 6 Li py 15 -0.324016 1 Li px - Vector 16 Occ=0.000000D+00 E=-8.866160D-02 - MO Center= -1.6D-01, -5.9D-01, -5.2D-02, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.790852D-02 + MO Center= 5.8D-03, -8.5D-01, -2.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.912437 6 Li s 14 -1.431146 1 Li s - 33 -0.892061 2 H s 53 -0.848732 4 H s - 69 0.534449 5 Li s 72 0.531533 5 Li pz - 127 0.523822 7 Li s 128 0.518208 7 Li px - 103 -0.445990 6 Li px 105 -0.419694 6 Li pz + 102 1.567085 6 Li s 53 -0.955934 4 H s + 33 -0.927399 2 H s 14 -0.821592 1 Li s + 72 0.515288 5 Li pz 128 0.516817 7 Li px + 69 0.488641 5 Li s 127 0.482401 7 Li s + 101 -0.386077 6 Li pz 103 -0.378172 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.578735D-02 - MO Center= 4.1D-01, -1.0D+00, 3.7D-01, r^2= 2.9D+01 + Vector 17 Occ=0.000000D+00 E=-7.562523D-02 + MO Center= 4.2D-01, -1.2D+00, 3.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.277812 5 Li s 53 -1.254049 4 H s - 33 1.237406 2 H s 131 -1.033265 7 Li s - 101 -0.852426 6 Li pz 99 0.827011 6 Li px - 70 -0.463841 5 Li px 130 0.440765 7 Li pz - 74 -0.364977 5 Li px 76 0.359995 5 Li pz + 73 1.631162 5 Li s 131 -1.498234 7 Li s + 33 1.248648 2 H s 53 -1.247203 4 H s + 99 0.844815 6 Li px 101 -0.830425 6 Li pz + 130 0.480388 7 Li pz 70 -0.458429 5 Li px + 76 0.421233 5 Li pz 134 0.400936 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.407427D-02 - MO Center= 2.6D-01, -3.8D-01, 3.0D-01, r^2= 3.2D+01 + Vector 18 Occ=0.000000D+00 E=-7.448240D-02 + MO Center= 1.2D-01, -7.7D-01, 1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.209606 6 Li s 73 -2.482226 5 Li s - 131 -2.344162 7 Li s 150 1.056230 8 H s - 43 -0.963480 3 H s 69 -0.756750 5 Li s - 14 0.725333 1 Li s 105 -0.679145 6 Li pz - 127 -0.677118 7 Li s 76 -0.666006 5 Li pz + 102 3.869861 6 Li s 131 -2.460813 7 Li s + 73 -2.230922 5 Li s 150 0.967907 8 H s + 43 -0.891811 3 H s 14 0.876504 1 Li s + 12 -0.720973 1 Li py 127 -0.701690 7 Li s + 69 -0.676462 5 Li s 104 0.650606 6 Li py - Vector 19 Occ=0.000000D+00 E=-6.973621D-02 - MO Center= 1.8D+00, 1.7D-01, 1.6D+00, r^2= 3.4D+01 + Vector 19 Occ=0.000000D+00 E=-6.809013D-02 + MO Center= 1.3D+00, 3.5D-01, 1.3D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.999812 6 Li s 14 6.794023 1 Li s - 150 -0.976157 8 H s 15 0.882516 1 Li px - 103 0.875365 6 Li px 105 0.871991 6 Li pz - 43 0.798210 3 H s 98 0.785540 6 Li s - 17 0.756441 1 Li pz 10 0.690611 1 Li s + 102 -6.627350 6 Li s 14 6.571146 1 Li s + 10 1.002094 1 Li s 103 0.946099 6 Li px + 105 0.939557 6 Li pz 150 -0.836306 8 H s + 98 0.676737 6 Li s 131 -0.627104 7 Li s + 43 0.598213 3 H s 17 0.578944 1 Li pz - Vector 20 Occ=0.000000D+00 E=-6.699457D-02 - MO Center= -9.2D-01, -8.1D-01, -9.2D-01, r^2= 3.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.669061D-02 + MO Center= -5.1D-01, -1.5D+00, -5.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.628841 1 Li s 102 -3.377892 6 Li s - 17 1.163515 1 Li pz 15 1.136623 1 Li px - 98 -0.864848 6 Li s 43 0.734633 3 H s - 13 0.707420 1 Li pz 11 0.651326 1 Li px - 73 0.578881 5 Li s 33 -0.492633 2 H s + 14 7.391202 1 Li s 102 -5.962716 6 Li s + 15 1.496157 1 Li px 17 1.494222 1 Li pz + 53 -1.014442 4 H s 33 -0.988883 2 H s + 43 0.847138 3 H s 150 -0.760884 8 H s + 11 0.660093 1 Li px 13 0.635440 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.329883D-02 - MO Center= 1.7D-01, -6.4D-01, 1.3D-02, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.357523D-02 + MO Center= -1.7D-01, 4.6D-01, -1.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.365568 1 Li s 73 -4.059492 5 Li s - 131 -3.834345 7 Li s 102 3.736248 6 Li s - 98 2.047261 6 Li s 33 -1.524296 2 H s - 53 -1.515512 4 H s 43 -1.407679 3 H s - 150 1.012844 8 H s 76 -0.915957 5 Li pz + 102 6.694996 6 Li s 131 -4.039944 7 Li s + 73 -3.936239 5 Li s 98 2.330684 6 Li s + 53 -1.520219 4 H s 33 -1.486077 2 H s + 43 -1.383663 3 H s 14 1.185698 1 Li s + 150 0.989799 8 H s 103 -0.950503 6 Li px - Vector 22 Occ=0.000000D+00 E=-5.810742D-02 - MO Center= 5.2D-01, 2.6D-02, 3.8D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.826721D-02 + MO Center= 5.8D-01, -1.1D-01, 5.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.065901 5 Li s 131 -3.047212 7 Li s - 105 1.652735 6 Li pz 103 -1.493648 6 Li px - 132 -1.234097 7 Li px 76 1.227310 5 Li pz - 101 1.224577 6 Li pz 99 -1.168098 6 Li px - 17 -0.846027 1 Li pz 15 0.837511 1 Li px + 131 -4.180038 7 Li s 73 4.116837 5 Li s + 103 -1.617945 6 Li px 105 1.624103 6 Li pz + 132 -1.407050 7 Li px 76 1.394460 5 Li pz + 101 1.221564 6 Li pz 99 -1.193222 6 Li px + 128 -0.790531 7 Li px 72 0.782935 5 Li pz - Vector 23 Occ=0.000000D+00 E=-5.384795D-02 - MO Center= -1.1D+00, -1.1D+00, -1.3D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.318046D-02 + MO Center= -3.4D-01, -1.2D+00, -4.7D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.482819 6 Li s 131 -1.151793 7 Li s - 98 -0.841876 6 Li s 10 -0.689271 1 Li s - 73 -0.684042 5 Li s 15 0.595333 1 Li px - 103 -0.555680 6 Li px 17 0.517490 1 Li pz - 69 0.482494 5 Li s 14 -0.474825 1 Li s + 14 3.774840 1 Li s 102 -3.758844 6 Li s + 10 1.702594 1 Li s 103 0.964028 6 Li px + 105 0.943550 6 Li pz 134 0.538356 7 Li pz + 74 0.530879 5 Li px 69 -0.506653 5 Li s + 127 -0.502272 7 Li s 73 0.428166 5 Li s - Vector 24 Occ=0.000000D+00 E=-5.068289D-02 - MO Center= 2.4D+00, -2.5D-01, 2.1D+00, r^2= 4.1D+01 + Vector 24 Occ=0.000000D+00 E=-5.158708D-02 + MO Center= 1.6D+00, -7.4D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.233619 6 Li s 14 -13.912289 1 Li s - 103 -3.598682 6 Li px 10 -3.438292 1 Li s - 105 -3.344069 6 Li pz 98 3.092147 6 Li s - 17 -2.172502 1 Li pz 15 -2.097075 1 Li px - 43 -1.899818 3 H s 150 1.887362 8 H s + 102 -14.121550 6 Li s 14 13.880416 1 Li s + 98 -3.420966 6 Li s 10 2.989177 1 Li s + 103 2.890146 6 Li px 105 2.839285 6 Li pz + 17 2.221241 1 Li pz 15 2.188083 1 Li px + 150 -1.585553 8 H s 43 1.558938 3 H s - Vector 25 Occ=0.000000D+00 E=-4.943004D-02 - MO Center= -1.6D+00, -1.1D-01, -1.5D+00, r^2= 6.2D+01 + Vector 25 Occ=0.000000D+00 E=-4.900501D-02 + MO Center= -1.6D+00, 2.0D-01, -1.5D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.955599 5 Li s 131 -2.398779 7 Li s - 76 1.498585 5 Li pz 132 -1.350207 7 Li px - 103 -1.046630 6 Li px 105 0.992789 6 Li pz - 69 0.969731 5 Li s 127 -0.911698 7 Li s - 72 0.883206 5 Li pz 128 -0.847435 7 Li px + 131 1.763852 7 Li s 73 -1.595985 5 Li s + 132 1.164338 7 Li px 76 -1.111348 5 Li pz + 127 1.029507 7 Li s 69 -1.010366 5 Li s + 128 0.882055 7 Li px 72 -0.866103 5 Li pz + 105 -0.806124 6 Li pz 103 0.743794 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.751933D-02 - MO Center= -1.5D+00, -2.2D+00, -1.9D+00, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E=-4.705253D-02 + MO Center= -2.2D+00, -1.9D+00, -2.0D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.084519 1 Li s 131 -3.620533 7 Li s - 73 -3.330966 5 Li s 10 2.525980 1 Li s - 16 1.540098 1 Li py 102 -1.375301 6 Li s - 74 1.234915 5 Li px 134 1.238187 7 Li pz - 17 0.938060 1 Li pz 33 -0.923882 2 H s + 14 10.209010 1 Li s 102 -4.738608 6 Li s + 10 3.045899 1 Li s 131 -2.924843 7 Li s + 73 -2.840750 5 Li s 15 1.381471 1 Li px + 17 1.313089 1 Li pz 16 1.304280 1 Li py + 134 1.123465 7 Li pz 74 1.079022 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.578206D-02 - MO Center= -9.4D-01, -2.4D+00, -6.4D-01, r^2= 6.4D+01 + Vector 27 Occ=0.000000D+00 E=-4.495168D-02 + MO Center= -8.6D-01, -2.2D+00, -8.9D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.046919 5 Li s 131 -2.020402 7 Li s - 105 1.555278 6 Li pz 102 -1.188799 6 Li s - 103 -1.137173 6 Li px 14 1.117045 1 Li s - 75 -0.840299 5 Li py 133 0.762243 7 Li py - 15 0.748622 1 Li px 127 -0.644733 7 Li s + 73 2.213482 5 Li s 131 -2.223018 7 Li s + 103 -1.287816 6 Li px 105 1.264637 6 Li pz + 133 0.868422 7 Li py 75 -0.840938 5 Li py + 127 -0.747932 7 Li s 69 0.737215 5 Li s + 17 -0.463687 1 Li pz 15 0.409950 1 Li px - Vector 28 Occ=0.000000D+00 E=-4.273702D-02 - MO Center= 4.0D-01, -1.2D+00, 6.5D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.220690D-02 + MO Center= 5.7D-01, -1.4D+00, 4.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -1.936344 6 Li px 105 1.937042 6 Li pz - 15 1.923516 1 Li px 17 -1.904102 1 Li pz - 131 -1.554666 7 Li s 132 -1.105979 7 Li px - 73 1.079357 5 Li s 76 1.002473 5 Li pz - 75 0.976551 5 Li py 133 -0.978804 7 Li py + 131 -2.708355 7 Li s 73 2.666487 5 Li s + 103 -1.959056 6 Li px 105 1.918394 6 Li pz + 17 -1.421199 1 Li pz 132 -1.375042 7 Li px + 76 1.364922 5 Li pz 15 1.312234 1 Li px + 133 -0.729197 7 Li py 75 0.713397 5 Li py - Vector 29 Occ=0.000000D+00 E=-3.729658D-02 - MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 7.2D+01 + Vector 29 Occ=0.000000D+00 E=-3.647813D-02 + MO Center= -2.4D-01, -2.0D+00, -3.0D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.132515 6 Li s 131 -7.457372 7 Li s - 73 -6.733400 5 Li s 14 3.360497 1 Li s - 16 2.398634 1 Li py 132 -2.071679 7 Li px - 76 -2.041459 5 Li pz 104 -1.773297 6 Li py - 105 -1.666969 6 Li pz 103 -1.547824 6 Li px + 102 13.626621 6 Li s 14 -5.400765 1 Li s + 73 -4.166562 5 Li s 131 -3.958456 7 Li s + 103 -2.205095 6 Li px 105 -2.154251 6 Li pz + 98 1.862473 6 Li s 104 -1.864890 6 Li py + 76 -1.288388 5 Li pz 132 -1.279971 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.706081D-02 - MO Center= -1.3D-01, -6.6D-01, -7.8D-02, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.628976D-02 + MO Center= -6.5D-01, -6.6D-01, -7.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.434451 1 Li s 102 -11.964731 6 Li s - 131 -9.872362 7 Li s 73 -9.368734 5 Li s - 16 5.139383 1 Li py 17 2.786266 1 Li pz - 15 2.444443 1 Li px 103 2.307467 6 Li px - 105 2.166047 6 Li pz 10 2.034276 1 Li s + 14 24.368632 1 Li s 131 -12.310067 7 Li s + 73 -11.960619 5 Li s 16 4.881713 1 Li py + 76 -2.556834 5 Li pz 132 -2.552862 7 Li px + 134 1.887088 7 Li pz 74 1.789905 5 Li px + 17 1.773790 1 Li pz 15 1.664694 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.252047D-02 - MO Center= -2.4D-01, -1.4D+00, -7.0D-02, r^2= 7.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.124403D-02 + MO Center= 1.2D-02, -1.4D+00, -4.2D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.683207 1 Li s 102 -15.571771 6 Li s - 73 -14.060812 5 Li s 131 -13.602563 7 Li s - 15 5.749494 1 Li px 17 5.435844 1 Li pz - 10 4.592335 1 Li s 76 -3.876982 5 Li pz - 132 -3.861966 7 Li px 98 -3.262916 6 Li s + 14 39.007952 1 Li s 131 -16.708644 7 Li s + 73 -15.365834 5 Li s 102 -6.435999 6 Li s + 17 5.099717 1 Li pz 15 4.628285 1 Li px + 132 -4.455878 7 Li px 76 -4.348413 5 Li pz + 10 4.276693 1 Li s 98 -2.631860 6 Li s - Vector 32 Occ=0.000000D+00 E=-2.950040D-02 - MO Center= -1.4D+00, -1.4D+00, -1.3D+00, r^2= 5.8D+01 + Vector 32 Occ=0.000000D+00 E=-2.898391D-02 + MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.502998 1 Li s 102 -16.105832 6 Li s - 73 -7.353457 5 Li s 10 3.578156 1 Li s - 103 2.867017 6 Li px 15 2.624393 1 Li px - 105 2.634637 6 Li pz 69 -2.229575 5 Li s - 131 -1.980171 7 Li s 127 -1.954763 7 Li s + 14 17.826703 1 Li s 102 -8.489682 6 Li s + 131 -6.698080 7 Li s 10 3.688186 1 Li s + 73 -2.641857 5 Li s 127 -2.396252 7 Li s + 69 -2.184671 5 Li s 134 1.724156 7 Li pz + 17 1.491108 1 Li pz 103 1.487521 6 Li px - Vector 33 Occ=0.000000D+00 E=-2.778847D-02 - MO Center= -4.8D-01, -2.7D+00, -5.7D-01, r^2= 7.8D+01 + Vector 33 Occ=0.000000D+00 E=-2.695618D-02 + MO Center= -1.3D+00, -2.0D+00, -9.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.546006 5 Li s 131 -51.380723 7 Li s - 15 -22.437330 1 Li px 17 20.230974 1 Li pz - 14 -9.634108 1 Li s 102 9.311879 6 Li s - 74 -7.068602 5 Li px 132 -6.918833 7 Li px - 76 6.467039 5 Li pz 134 6.458648 7 Li pz + 131 -59.434499 7 Li s 73 57.296300 5 Li s + 17 25.020172 1 Li pz 15 -24.549991 1 Li px + 134 9.723121 7 Li pz 74 -9.083805 5 Li px + 132 -6.886401 7 Li px 76 6.670376 5 Li pz + 133 5.425012 7 Li py 75 -5.378311 5 Li py - Vector 34 Occ=0.000000D+00 E=-2.753066D-02 - MO Center= -1.2D+00, -1.8D-01, -1.2D+00, r^2= 6.3D+01 + Vector 34 Occ=0.000000D+00 E=-2.554898D-02 + MO Center= 1.1D+00, -1.2D+00, 5.1D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 40.331976 6 Li s 14 -35.967811 1 Li s - 73 -16.498575 5 Li s 131 11.562491 7 Li s - 17 -10.591014 1 Li pz 105 -7.153786 6 Li pz - 103 -5.179962 6 Li px 76 -3.505183 5 Li pz - 98 2.678308 6 Li s 134 -2.672720 7 Li pz + 14 4.649477 1 Li s 105 4.270071 6 Li pz + 103 -3.696881 6 Li px 73 -3.417334 5 Li s + 74 3.408695 5 Li px 15 2.880208 1 Li px + 134 -2.517909 7 Li pz 17 -2.429233 1 Li pz + 53 -2.018894 4 H s 33 1.844395 2 H s - Vector 35 Occ=0.000000D+00 E=-2.665249D-02 - MO Center= 2.3D-01, -1.9D-01, -2.3D-01, r^2= 8.7D+01 + Vector 35 Occ=0.000000D+00 E=-2.506627D-02 + MO Center= 4.9D-02, -2.5D-01, 6.5D-02, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.952773 5 Li s 131 -21.411887 7 Li s - 17 12.285028 1 Li pz 15 -12.062486 1 Li px - 74 -6.394526 5 Li px 134 5.859533 7 Li pz - 103 3.431805 6 Li px 105 -3.297884 6 Li pz - 75 -2.609311 5 Li py 133 2.403058 7 Li py + 14 39.574091 1 Li s 73 -20.928655 5 Li s + 131 -15.449305 7 Li s 74 4.965395 5 Li px + 134 4.640103 7 Li pz 76 -3.455790 5 Li pz + 10 -2.715199 1 Li s 16 2.684555 1 Li py + 102 -2.642524 6 Li s 98 2.584777 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.569211D-02 - MO Center= -5.9D-01, -6.3D-01, 2.9D-01, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.320417D-02 + MO Center= -2.2D+00, -6.9D-01, -7.9D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.092192 1 Li s 131 -20.946928 7 Li s - 73 -13.724543 5 Li s 102 11.700778 6 Li s - 98 5.003569 6 Li s 134 4.752194 7 Li pz - 132 -3.921404 7 Li px 10 -3.810145 1 Li s - 74 3.356174 5 Li px 15 -3.116235 1 Li px + 102 21.361698 6 Li s 14 -15.961756 1 Li s + 103 -6.979737 6 Li px 17 -6.815585 1 Li pz + 131 -5.235764 7 Li s 132 -4.116686 7 Li px + 33 -2.888653 2 H s 76 2.465608 5 Li pz + 53 2.041778 4 H s 74 1.350581 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.412887D-02 - MO Center= -1.5D+00, -7.9D-01, -1.9D+00, r^2= 7.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.303070D-02 + MO Center= 7.2D-02, -1.1D+00, -1.1D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.087818 5 Li s 131 -9.490313 7 Li s - 76 4.503807 5 Li pz 132 -4.253254 7 Li px - 103 -3.553009 6 Li px 105 3.221231 6 Li pz - 53 3.062788 4 H s 33 -2.819020 2 H s - 13 1.396704 1 Li pz 14 -1.400661 1 Li s + 102 45.887761 6 Li s 14 -35.854298 1 Li s + 105 -9.234953 6 Li pz 15 -8.402019 1 Li px + 73 -6.714325 5 Li s 103 -6.371063 6 Li px + 17 -5.256900 1 Li pz 131 -3.609618 7 Li s + 76 -3.082408 5 Li pz 150 -1.992664 8 H s - Vector 38 Occ=0.000000D+00 E=-2.292127D-02 - MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 6.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.061404D-02 + MO Center= 8.3D-01, -8.0D-01, 8.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.406438 6 Li s 73 -15.565659 5 Li s - 131 -14.381767 7 Li s 14 8.168341 1 Li s - 98 -6.609988 6 Li s 10 5.769376 1 Li s - 105 -4.878645 6 Li pz 103 -4.818934 6 Li px - 74 3.237529 5 Li px 134 3.158743 7 Li pz + 14 30.891485 1 Li s 131 -13.898427 7 Li s + 73 -13.785832 5 Li s 98 -8.309557 6 Li s + 10 4.690548 1 Li s 16 4.246888 1 Li py + 134 3.206450 7 Li pz 53 3.161259 4 H s + 74 3.147525 5 Li px 33 3.009520 2 H s - Vector 39 Occ=0.000000D+00 E=-1.643479D-02 - MO Center= -1.4D+00, -7.1D-01, -1.6D+00, r^2= 7.5D+01 + Vector 39 Occ=0.000000D+00 E=-1.455982D-02 + MO Center= -1.4D+00, 3.5D-02, -1.4D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.444539 1 Li s 73 -23.523362 5 Li s - 131 -23.348099 7 Li s 16 6.409650 1 Li py - 74 4.825449 5 Li px 134 4.747605 7 Li pz - 76 -4.507651 5 Li pz 102 4.497403 6 Li s - 132 -4.483041 7 Li px 33 3.627911 2 H s + 14 24.818220 1 Li s 73 -20.783355 5 Li s + 131 -19.060711 7 Li s 102 15.817914 6 Li s + 10 -5.799594 1 Li s 76 -4.437857 5 Li pz + 132 -4.119200 7 Li px 16 4.044474 1 Li py + 74 3.794405 5 Li px 134 3.583030 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.411489D-02 - MO Center= -3.2D-01, 3.1D-01, -3.4D-01, r^2= 6.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.347312D-02 + MO Center= -2.8D-01, 3.9D-01, 5.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.716231 7 Li s 73 17.003601 5 Li s - 17 8.364250 1 Li pz 15 -8.076215 1 Li px - 69 -6.140837 5 Li s 127 6.093338 7 Li s - 13 -4.640613 1 Li pz 11 4.458772 1 Li px - 134 3.698085 7 Li pz 74 -3.539330 5 Li px + 131 -19.802471 7 Li s 73 18.298414 5 Li s + 17 8.783359 1 Li pz 15 -8.728166 1 Li px + 127 6.075742 7 Li s 69 -6.033912 5 Li s + 13 -4.447915 1 Li pz 11 4.393480 1 Li px + 134 4.359009 7 Li pz 74 -3.959945 5 Li px - Vector 41 Occ=0.000000D+00 E=-1.101307D-02 - MO Center= -3.1D-01, -2.6D-01, -2.7D-01, r^2= 5.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.245060D-02 + MO Center= 9.8D-02, 6.3D-01, -7.0D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.894790 1 Li s 98 -5.908836 6 Li s - 14 -4.047894 1 Li s 73 3.948774 5 Li s - 131 2.862903 7 Li s 102 -2.660185 6 Li s - 15 -2.165938 1 Li px 11 2.060789 1 Li px - 13 1.903662 1 Li pz 17 -1.676445 1 Li pz + 14 9.424014 1 Li s 10 4.987816 1 Li s + 98 -4.846786 6 Li s 73 -4.205692 5 Li s + 131 -3.106373 7 Li s 16 2.301601 1 Li py + 102 -2.292275 6 Li s 74 1.958982 5 Li px + 13 1.912652 1 Li pz 150 1.894941 8 H s - Vector 42 Occ=0.000000D+00 E=-2.133259D-03 - MO Center= -7.9D-02, -1.8D+00, -3.6D-01, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E=-2.330323D-03 + MO Center= -2.9D-01, -1.9D+00, -2.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.486674 1 Li s 131 -3.272365 7 Li s - 73 -2.665369 5 Li s 102 1.856880 6 Li s - 53 1.335239 4 H s 10 -1.052381 1 Li s - 132 -0.892424 7 Li px 76 -0.884242 5 Li pz - 33 0.781964 2 H s 12 0.772161 1 Li py + 14 5.120277 1 Li s 73 -1.884336 5 Li s + 131 -1.815008 7 Li s 102 -1.156546 6 Li s + 33 0.950439 2 H s 12 0.818144 1 Li py + 53 0.809533 4 H s 100 0.797298 6 Li py + 129 0.703928 7 Li py 71 0.694681 5 Li py - Vector 43 Occ=0.000000D+00 E= 5.194880D-03 - MO Center= 1.3D+00, -8.4D-01, -7.8D-01, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 1.766148D-03 + MO Center= 7.2D-01, -3.4D-01, 8.5D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.026082 5 Li s 131 -19.593035 7 Li s - 102 18.142983 6 Li s 14 -16.378575 1 Li s - 15 -10.392597 1 Li px 17 7.682516 1 Li pz - 53 6.310499 4 H s 69 -4.905704 5 Li s - 103 -3.683169 6 Li px 74 -3.374670 5 Li px + 14 25.117570 1 Li s 102 -23.228186 6 Li s + 103 4.065494 6 Li px 105 4.077235 6 Li pz + 127 3.881306 7 Li s 69 3.651086 5 Li s + 98 3.402983 6 Li s 131 -3.236801 7 Li s + 33 -3.034632 2 H s 17 2.930041 1 Li pz - Vector 44 Occ=0.000000D+00 E= 5.663433D-03 - MO Center= -3.5D-01, -1.1D+00, 1.1D+00, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 5.679280D-03 + MO Center= -3.3D-01, -2.5D+00, -3.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.345717 5 Li s 102 -19.454050 6 Li s - 131 -19.407340 7 Li s 14 15.376186 1 Li s - 17 11.248001 1 Li pz 15 -8.035597 1 Li px - 33 -6.051519 2 H s 127 4.671245 7 Li s - 105 3.522536 6 Li pz 103 3.444567 6 Li px + 131 -27.218137 7 Li s 73 26.612661 5 Li s + 15 -12.283014 1 Li px 17 12.279403 1 Li pz + 53 6.112300 4 H s 33 -5.945492 2 H s + 134 4.088773 7 Li pz 74 -3.995153 5 Li px + 69 -3.499610 5 Li s 127 3.253667 7 Li s - Vector 45 Occ=0.000000D+00 E= 7.837513D-03 - MO Center= -1.6D+00, -2.5D+00, -5.6D-01, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 8.376576D-03 + MO Center= -4.1D-01, -8.1D-01, -1.6D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.388833 1 Li pz 15 -2.318910 1 Li px - 103 1.977418 6 Li px 33 1.787657 2 H s - 105 -1.704388 6 Li pz 69 1.504471 5 Li s - 13 -1.369489 1 Li pz 14 1.294585 1 Li s - 53 -1.233838 4 H s 102 -1.160834 6 Li s + 14 9.325043 1 Li s 102 -8.387428 6 Li s + 15 4.566491 1 Li px 73 -2.790465 5 Li s + 10 -2.480358 1 Li s 131 2.418787 7 Li s + 105 2.168856 6 Li pz 72 1.831970 5 Li pz + 98 -1.379319 6 Li s 11 -1.319507 1 Li px - Vector 46 Occ=0.000000D+00 E= 8.223071D-03 - MO Center= -5.4D-01, -6.0D-01, -9.0D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 8.519167D-03 + MO Center= -1.7D+00, -2.2D+00, -6.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.467978 6 Li s 14 15.467972 1 Li s - 15 4.738442 1 Li px 105 3.419945 6 Li pz - 10 -2.402586 1 Li s 127 2.353432 7 Li s - 131 2.116017 7 Li s 72 2.078183 5 Li pz - 103 2.049354 6 Li px 69 1.914005 5 Li s + 17 6.219509 1 Li pz 131 -5.807019 7 Li s + 14 5.540467 1 Li s 73 5.493493 5 Li s + 102 -4.962388 6 Li s 15 -3.697019 1 Li px + 103 2.454639 6 Li px 13 -1.649469 1 Li pz + 10 -1.387346 1 Li s 128 1.326799 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.534743D-02 - MO Center= -8.9D-01, -2.9D-01, -6.9D-01, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.508043D-02 + MO Center= -6.3D-01, -1.6D-01, -7.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.216661 7 Li s 73 -11.870700 5 Li s - 17 -3.900381 1 Li pz 15 3.466146 1 Li px - 53 -2.984438 4 H s 33 2.715303 2 H s - 14 -2.286233 1 Li s 132 2.214716 7 Li px - 134 -2.221015 7 Li pz 76 -2.013694 5 Li pz + 131 -11.844785 7 Li s 73 11.717887 5 Li s + 15 -3.290620 1 Li px 17 3.281070 1 Li pz + 53 2.621325 4 H s 33 -2.607424 2 H s + 132 -2.033237 7 Li px 134 2.023072 7 Li pz + 76 2.011335 5 Li pz 74 -1.991828 5 Li px - Vector 48 Occ=0.000000D+00 E= 1.778717D-02 - MO Center= 6.0D-01, -1.4D+00, 6.3D-01, r^2= 4.6D+01 + Vector 48 Occ=0.000000D+00 E= 1.825903D-02 + MO Center= 6.1D-01, -1.5D+00, 5.7D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.280841 6 Li s 131 -19.751574 7 Li s - 73 -19.514994 5 Li s 14 17.708528 1 Li s - 98 -7.033346 6 Li s 76 -4.788925 5 Li pz - 132 -4.727610 7 Li px 105 -3.183226 6 Li pz - 16 3.109928 1 Li py 103 -3.079294 6 Li px + 102 22.953240 6 Li s 73 -19.760658 5 Li s + 131 -19.533040 7 Li s 14 16.768443 1 Li s + 98 -7.204571 6 Li s 76 -4.801595 5 Li pz + 132 -4.730736 7 Li px 103 -3.147631 6 Li px + 105 -3.091250 6 Li pz 16 2.900649 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.362130D-02 - MO Center= -9.3D-01, -1.3D+00, -7.7D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.358258D-02 + MO Center= -8.2D-01, -9.9D-01, -8.5D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.059691 1 Li s 102 -34.344326 6 Li s - 17 6.004254 1 Li pz 103 5.785486 6 Li px - 15 5.749582 1 Li px 98 5.702422 6 Li s - 105 5.463645 6 Li pz 10 -5.382930 1 Li s - 16 3.739643 1 Li py 131 -2.499658 7 Li s + 14 41.076617 1 Li s 102 -31.390050 6 Li s + 15 6.279941 1 Li px 17 5.925829 1 Li pz + 98 5.751548 6 Li s 10 -5.570279 1 Li s + 103 5.403934 6 Li px 105 5.356865 6 Li pz + 73 -4.563117 5 Li s 131 -4.199009 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.929164D-02 - MO Center= -1.2D+00, -8.7D-01, 6.5D-02, r^2= 3.4D+01 + Vector 50 Occ=0.000000D+00 E= 2.806807D-02 + MO Center= -2.9D-01, -9.0D-01, -3.6D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.960291 1 Li s 131 -17.459169 7 Li s - 17 6.024140 1 Li pz 102 -4.873827 6 Li s - 15 -3.685329 1 Li px 98 3.642095 6 Li s - 134 3.534846 7 Li pz 33 2.367603 2 H s - 128 -2.095176 7 Li px 69 -2.005886 5 Li s + 14 17.895397 1 Li s 73 -7.950010 5 Li s + 131 -7.930855 7 Li s 98 3.925563 6 Li s + 100 1.801478 6 Li py 102 -1.786320 6 Li s + 74 1.712267 5 Li px 134 1.689238 7 Li pz + 69 -1.658779 5 Li s 10 -1.645184 1 Li s - Vector 51 Occ=0.000000D+00 E= 2.956915D-02 - MO Center= -1.8D-01, -9.9D-01, -1.5D+00, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 2.961076D-02 + MO Center= -8.2D-01, -9.1D-01, -7.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.749529 5 Li s 131 -18.001381 7 Li s - 14 -15.274253 1 Li s 15 -11.397981 1 Li px - 17 9.661136 1 Li pz 74 -5.194759 5 Li px - 53 -4.495586 4 H s 102 4.176187 6 Li s - 33 3.338757 2 H s 134 3.075599 7 Li pz + 131 -26.899737 7 Li s 73 26.186650 5 Li s + 17 12.376902 1 Li pz 15 -11.986264 1 Li px + 134 5.203513 7 Li pz 74 -5.007326 5 Li px + 33 4.315539 2 H s 53 -4.108320 4 H s + 11 2.573649 1 Li px 13 -2.569271 1 Li pz - Vector 52 Occ=0.000000D+00 E= 3.024761D-02 - MO Center= -1.4D-01, -1.1D+00, -5.9D-02, r^2= 4.2D+01 + Vector 52 Occ=0.000000D+00 E= 3.051884D-02 + MO Center= -8.4D-02, -1.1D+00, -5.9D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.286633 7 Li s 73 30.361790 5 Li s - 17 10.638133 1 Li pz 15 -10.403360 1 Li px - 132 -5.181384 7 Li px 76 5.107285 5 Li pz - 69 -4.636538 5 Li s 127 4.212863 7 Li s - 105 3.717396 6 Li pz 103 -3.476435 6 Li px + 131 -31.197933 7 Li s 73 30.653925 5 Li s + 17 10.660503 1 Li pz 15 -10.375430 1 Li px + 76 4.885565 5 Li pz 132 -4.895235 7 Li px + 69 -4.476349 5 Li s 127 4.498201 7 Li s + 105 3.727355 6 Li pz 134 3.711709 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.462353D-02 - MO Center= -2.4D-01, -2.2D+00, 3.6D-02, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 3.471280D-02 + MO Center= -2.3D-01, -2.3D+00, -4.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.586182 1 Li s 102 -12.997752 6 Li s - 131 -11.521971 7 Li s 73 -6.919768 5 Li s - 33 4.381447 2 H s 98 -4.043540 6 Li s - 53 3.654968 4 H s 17 3.242640 1 Li pz - 134 2.397254 7 Li pz 105 2.099565 6 Li pz + 14 32.544703 1 Li s 73 -11.783117 5 Li s + 102 -11.378150 6 Li s 131 -9.110249 7 Li s + 53 4.498510 4 H s 33 3.983236 2 H s + 98 -3.762269 6 Li s 15 3.005161 1 Li px + 74 2.486266 5 Li px 134 2.108497 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.895864D-02 - MO Center= -7.0D-01, -1.4D+00, -6.6D-01, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.866742D-02 + MO Center= -6.3D-01, -1.5D+00, -7.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.701313 1 Li s 131 -13.325895 7 Li s - 73 -13.092778 5 Li s 10 -10.096360 1 Li s - 33 -5.836730 2 H s 53 -5.634352 4 H s - 69 5.060980 5 Li s 127 5.069731 7 Li s - 98 4.383323 6 Li s 134 2.840651 7 Li pz + 14 28.392505 1 Li s 73 -12.799334 5 Li s + 131 -12.703826 7 Li s 10 -9.867314 1 Li s + 53 -5.998146 4 H s 33 -5.606804 2 H s + 69 5.103779 5 Li s 127 5.014260 7 Li s + 98 4.266080 6 Li s 74 2.805022 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.525890D-02 - MO Center= -7.9D-01, -1.2D+00, -7.6D-01, r^2= 2.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.443795D-02 + MO Center= -8.3D-01, -1.0D+00, -8.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.580606 1 Li s 131 -7.819094 7 Li s - 98 -7.519996 6 Li s 73 -6.989679 5 Li s - 53 5.509786 4 H s 33 5.151168 2 H s - 102 2.826580 6 Li s 16 2.715559 1 Li py - 134 1.994483 7 Li pz 101 1.982683 6 Li pz + 14 13.287895 1 Li s 73 -8.508440 5 Li s + 131 -8.043405 7 Li s 98 -6.909549 6 Li s + 33 4.846341 2 H s 53 4.826199 4 H s + 102 3.873788 6 Li s 16 2.915541 1 Li py + 74 2.085027 5 Li px 12 -2.034277 1 Li py - Vector 56 Occ=0.000000D+00 E= 6.301314D-02 - MO Center= -5.2D-02, -7.3D-01, -1.9D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.333178D-02 + MO Center= -6.3D-02, -8.2D-01, 2.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -6.131790 5 Li s 33 5.615779 2 H s - 131 4.946487 7 Li s 69 4.770095 5 Li s - 53 -4.626370 4 H s 127 -4.502743 7 Li s - 72 1.807103 5 Li pz 128 -1.732071 7 Li px - 76 -1.551365 5 Li pz 74 1.522733 5 Li px + 53 -5.292591 4 H s 131 5.272451 7 Li s + 33 5.128173 2 H s 127 -4.637624 7 Li s + 73 -4.491801 5 Li s 69 4.392868 5 Li s + 128 -1.703990 7 Li px 72 1.642560 5 Li pz + 134 -1.438706 7 Li pz 52 1.387414 4 H s - Vector 57 Occ=0.000000D+00 E= 7.414720D-02 - MO Center= -2.3D-01, 2.8D-02, -3.0D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.426277D-02 + MO Center= -6.5D-01, -1.1D+00, -6.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.214468 1 Li s 102 5.411978 6 Li s - 53 -4.968218 4 H s 33 -4.607285 2 H s - 14 -3.691313 1 Li s 150 -2.017760 8 H s - 43 1.785294 3 H s 11 1.710003 1 Li px - 13 1.552686 1 Li pz 94 1.421931 6 Li s + 53 -6.935873 4 H s 10 6.898518 1 Li s + 33 -6.830072 2 H s 14 -3.137304 1 Li s + 13 2.296827 1 Li pz 11 2.254702 1 Li px + 94 1.695688 6 Li s 131 1.330510 7 Li s + 69 1.307383 5 Li s 127 1.257975 7 Li s - Vector 58 Occ=0.000000D+00 E= 7.940048D-02 - MO Center= 6.9D-02, 1.1D+00, -1.4D-02, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 8.333905D-02 + MO Center= 4.3D-01, 2.3D+00, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.056957 6 Li s 53 7.054200 4 H s - 73 -7.013097 5 Li s 33 6.813023 2 H s - 131 -5.933699 7 Li s 150 -3.754388 8 H s - 10 -3.642961 1 Li s 43 3.329697 3 H s - 127 -3.270256 7 Li s 69 -3.041044 5 Li s + 102 17.058055 6 Li s 14 -6.331135 1 Li s + 131 -6.236810 7 Li s 150 -4.220644 8 H s + 43 3.920710 3 H s 73 -3.777696 5 Li s + 53 3.750948 4 H s 33 3.720445 2 H s + 69 -3.037399 5 Li s 103 -2.936713 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.417114D-02 - MO Center= -6.0D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.415253D-02 + MO Center= -5.6D-01, -1.3D+00, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.214899 7 Li s 73 -6.305004 5 Li s - 69 5.187202 5 Li s 127 -4.977065 7 Li s - 13 4.280719 1 Li pz 11 -3.961780 1 Li px - 15 3.495930 1 Li px 17 -3.490490 1 Li pz - 130 1.886631 7 Li pz 70 -1.839407 5 Li px + 73 7.799685 5 Li s 131 -6.021985 7 Li s + 127 5.411541 7 Li s 69 -4.766428 5 Li s + 11 4.298073 1 Li px 13 -3.858619 1 Li pz + 17 3.799772 1 Li pz 102 -3.436095 6 Li s + 15 -3.199393 1 Li px 130 -2.038337 7 Li pz - Vector 60 Occ=0.000000D+00 E= 9.176404D-02 - MO Center= 1.1D-01, 2.3D-01, 6.9D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 8.966593D-02 + MO Center= 4.4D-02, 1.9D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.196861 1 Li s 102 -6.250575 6 Li s - 98 -5.036791 6 Li s 10 3.121983 1 Li s - 43 -2.615665 3 H s 150 2.621503 8 H s - 33 2.006477 2 H s 53 1.963515 4 H s - 99 1.755554 6 Li px 101 1.616566 6 Li pz + 14 11.343608 1 Li s 102 -7.054008 6 Li s + 98 -5.437513 6 Li s 10 3.564994 1 Li s + 43 -2.718481 3 H s 33 2.653795 2 H s + 150 2.566865 8 H s 53 2.529008 4 H s + 127 -2.090691 7 Li s 73 -2.025640 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.039824D-01 - MO Center= -5.2D-01, -9.6D-01, -5.7D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.038459D-01 + MO Center= -4.7D-01, -9.3D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.918136 4 H s 33 2.883649 2 H s - 13 -0.864393 1 Li pz 32 -0.797079 2 H s - 11 0.741086 1 Li px 52 0.742781 4 H s - 85 0.558933 5 Li dxz 143 -0.559189 7 Li dxz - 83 0.502416 5 Li dxx 87 -0.478112 5 Li dyz + 53 -2.917021 4 H s 33 2.778494 2 H s + 32 -0.793441 2 H s 52 0.781789 4 H s + 11 0.706137 1 Li px 13 -0.703499 1 Li pz + 87 -0.518469 5 Li dyz 142 0.514436 7 Li dxy + 143 -0.466764 7 Li dxz 83 0.461336 5 Li dxx - Vector 62 Occ=0.000000D+00 E= 1.233653D-01 - MO Center= -4.8D-02, -1.2D+00, -4.5D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.232894D-01 + MO Center= -9.1D-02, -1.3D+00, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.639980 1 Li s 33 -3.577983 2 H s - 53 -3.021816 4 H s 13 1.549441 1 Li pz - 94 1.264846 6 Li s 102 -0.983104 6 Li s - 131 0.943438 7 Li s 95 -0.830457 6 Li px - 69 0.778159 5 Li s 101 0.774607 6 Li pz + 53 -3.739254 4 H s 10 3.649525 1 Li s + 33 -3.114583 2 H s 13 1.317568 1 Li pz + 94 1.227125 6 Li s 11 0.958074 1 Li px + 97 -0.827636 6 Li pz 131 0.764548 7 Li s + 102 -0.746715 6 Li s 68 0.706843 5 Li pz - Vector 63 Occ=0.000000D+00 E= 1.252135D-01 - MO Center= -9.4D-01, -1.0D+00, -6.2D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.254567D-01 + MO Center= -8.7D-01, -9.6D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.879397 5 Li s 131 -3.663896 7 Li s - 127 3.223392 7 Li s 69 -3.084466 5 Li s - 11 2.480045 1 Li px 33 -2.322602 2 H s - 13 -2.153027 1 Li pz 15 -1.886758 1 Li px - 17 1.831785 1 Li pz 53 1.217646 4 H s + 131 -3.714010 7 Li s 73 3.638820 5 Li s + 127 3.266582 7 Li s 69 -3.225583 5 Li s + 11 2.446208 1 Li px 13 -2.313753 1 Li pz + 33 -1.967943 2 H s 15 -1.833402 1 Li px + 17 1.829457 1 Li pz 53 1.598345 4 H s - Vector 64 Occ=0.000000D+00 E= 1.322266D-01 - MO Center= -2.9D-01, -1.2D+00, -9.7D-02, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.319976D-01 + MO Center= -2.4D-01, -1.2D+00, -8.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.597287 4 H s 33 -4.918118 2 H s - 11 -1.259913 1 Li px 13 1.007002 1 Li pz - 65 -0.906298 5 Li s 97 0.880407 6 Li pz - 68 -0.817761 5 Li pz 123 0.798916 7 Li s - 86 -0.768004 5 Li dyy 95 -0.745846 6 Li px + 53 -5.135950 4 H s 33 5.014004 2 H s + 13 -1.231312 1 Li pz 11 1.130677 1 Li px + 65 0.826215 5 Li s 123 -0.818770 7 Li s + 144 -0.815660 7 Li dyy 95 0.802572 6 Li px + 86 0.765139 5 Li dyy 97 -0.762011 6 Li pz - Vector 65 Occ=0.000000D+00 E= 1.344152D-01 - MO Center= -4.6D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.339732D-01 + MO Center= -3.5D-01, -1.1D+00, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.233881 6 Li s 10 2.208279 1 Li s - 33 1.804911 2 H s 53 1.350664 4 H s - 127 -1.329718 7 Li s 69 -1.268080 5 Li s - 14 1.222275 1 Li s 102 -1.200156 6 Li s - 99 0.942943 6 Li px 101 0.878098 6 Li pz + 98 2.074710 6 Li s 33 -1.887953 2 H s + 10 -1.823095 1 Li s 53 -1.581396 4 H s + 127 1.281217 7 Li s 69 1.258917 5 Li s + 14 -1.250867 1 Li s 102 1.128154 6 Li s + 99 -0.871124 6 Li px 101 -0.817560 6 Li pz - Vector 66 Occ=0.000000D+00 E= 1.494152D-01 - MO Center= -6.6D-01, -9.7D-01, -6.3D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.491679D-01 + MO Center= -6.1D-01, -9.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.507510 4 H s 98 -3.511621 6 Li s - 33 3.115002 2 H s 10 2.559220 1 Li s - 69 -1.171653 5 Li s 84 1.111306 5 Li dxy - 145 1.109525 7 Li dyz 127 -1.017636 7 Li s - 94 -0.949381 6 Li s 12 0.865640 1 Li py + 98 -3.429520 6 Li s 33 3.372272 2 H s + 53 3.329439 4 H s 10 2.502925 1 Li s + 127 -1.253387 7 Li s 69 -1.223065 5 Li s + 84 1.153178 5 Li dxy 145 1.151332 7 Li dyz + 6 -0.849065 1 Li s 94 -0.851873 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.749359D-01 - MO Center= -6.0D-01, -9.8D-01, 2.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.747111D-01 + MO Center= -2.7D-01, -8.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.719123 6 Li s 14 -2.253810 1 Li s - 10 1.455530 1 Li s 131 -1.418499 7 Li s - 142 -1.329296 7 Li dxy 53 1.298026 4 H s - 98 -1.272409 6 Li s 113 -1.014905 6 Li dxy - 32 -0.821842 2 H s 103 -0.761556 6 Li px + 102 4.098479 6 Li s 14 -3.155803 1 Li s + 10 2.259323 1 Li s 98 -1.827436 6 Li s + 87 -0.950423 5 Li dyz 142 -0.818783 7 Li dxy + 11 0.775082 1 Li px 13 0.757012 1 Li pz + 105 -0.756053 6 Li pz 103 -0.750536 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.759416D-01 - MO Center= 2.7D-01, -9.8D-01, -6.0D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.751161D-01 + MO Center= 2.8D-02, -1.2D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.853410 6 Li s 14 -2.272658 1 Li s - 73 -1.515269 5 Li s 10 1.506725 1 Li s - 87 -1.360862 5 Li dyz 98 -1.283324 6 Li s - 33 1.274199 2 H s 116 -1.018896 6 Li dyz - 52 -0.907837 4 H s 105 -0.788293 6 Li pz + 53 1.334379 4 H s 33 -1.209416 2 H s + 142 -1.115544 7 Li dxy 32 -1.092404 2 H s + 52 1.062849 4 H s 131 -1.053737 7 Li s + 87 0.987835 5 Li dyz 73 0.938573 5 Li s + 113 -0.930660 6 Li dxy 116 0.887573 6 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.065536D-01 - MO Center= -3.1D-02, -1.2D+00, -4.2D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.058399D-01 + MO Center= -4.0D-03, -1.3D+00, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.114195 5 Li s 127 3.098699 7 Li s - 10 -2.736239 1 Li s 33 -2.429898 2 H s - 53 -2.132225 4 H s 14 -1.504161 1 Li s - 72 1.222070 5 Li pz 128 1.214210 7 Li px - 114 -1.187639 6 Li dxz 94 1.170150 6 Li s + 69 3.097548 5 Li s 127 3.035367 7 Li s + 10 -2.729338 1 Li s 53 -2.267057 4 H s + 33 -2.046019 2 H s 72 1.215729 5 Li pz + 128 1.179015 7 Li px 114 -1.169707 6 Li dxz + 14 -1.086806 1 Li s 94 0.969370 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.234766D-01 - MO Center= -4.9D-02, -1.1D+00, 2.1D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.222256D-01 + MO Center= 2.4D-01, -1.2D+00, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.836210 1 Li s 73 -2.596586 5 Li s - 98 -2.424251 6 Li s 131 -2.341131 7 Li s - 127 1.683126 7 Li s 69 1.531331 5 Li s - 115 0.922446 6 Li dyy 33 -0.911048 2 H s - 128 0.881527 7 Li px 72 0.800481 5 Li pz + 14 5.301883 1 Li s 98 -3.986887 6 Li s + 73 -3.177731 5 Li s 131 -3.103367 7 Li s + 69 1.276039 5 Li s 127 1.267495 7 Li s + 102 1.130896 6 Li s 115 1.103041 6 Li dyy + 33 1.074488 2 H s 99 0.936651 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.247145D-01 - MO Center= -2.5D-01, -1.5D+00, -4.8D-01, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 2.254343D-01 + MO Center= -5.5D-01, -1.5D+00, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.722563 4 H s 131 -4.716217 7 Li s - 73 3.121444 5 Li s 98 -2.852159 6 Li s - 17 2.266960 1 Li pz 15 -2.040714 1 Li px - 52 1.880634 4 H s 14 1.684442 1 Li s - 7 -1.675940 1 Li px 101 1.348831 6 Li pz + 33 4.914495 2 H s 73 -4.047759 5 Li s + 131 3.674455 7 Li s 15 2.222652 1 Li px + 17 -2.226858 1 Li pz 53 -2.171267 4 H s + 9 -1.494007 1 Li pz 32 1.360731 2 H s + 98 -1.260788 6 Li s 7 1.129212 1 Li px - Vector 72 Occ=0.000000D+00 E= 2.281985D-01 - MO Center= -2.4D-01, -1.5D+00, 3.5D-02, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.268836D-01 + MO Center= -1.7D-01, -1.5D+00, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.059193 2 H s 98 -8.259910 6 Li s - 53 7.105068 4 H s 14 3.715026 1 Li s - 73 -3.043744 5 Li s 6 -2.197544 1 Li s - 99 2.079231 6 Li px 94 -2.003708 6 Li s - 32 1.678396 2 H s 123 -1.640080 7 Li s + 53 9.071541 4 H s 98 -8.050500 6 Li s + 33 7.654599 2 H s 14 3.081715 1 Li s + 131 -2.332437 7 Li s 6 -2.245964 1 Li s + 94 -2.071721 6 Li s 101 1.822753 6 Li pz + 65 -1.717588 5 Li s 52 1.632977 4 H s - Vector 73 Occ=0.000000D+00 E= 2.444495D-01 - MO Center= -5.5D-02, -1.1D+00, 1.2D-02, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.445105D-01 + MO Center= 6.4D-02, -1.1D+00, -3.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.249873 2 H s 53 -3.094333 4 H s - 127 -3.064256 7 Li s 69 2.967868 5 Li s - 73 -2.384736 5 Li s 32 1.994306 2 H s - 52 -1.689456 4 H s 131 1.685093 7 Li s - 124 -1.315507 7 Li px 123 -1.231352 7 Li s + 53 -3.738828 4 H s 33 3.454307 2 H s + 69 2.982735 5 Li s 127 -2.916002 7 Li s + 131 2.080869 7 Li s 52 -1.909904 4 H s + 73 -1.860621 5 Li s 32 1.772285 2 H s + 68 1.223923 5 Li pz 65 1.184445 5 Li s - Vector 74 Occ=0.000000D+00 E= 2.583162D-01 - MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.582444D-01 + MO Center= -1.0D+00, -1.4D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.676417 2 H s 24 1.477176 1 Li dxx - 29 -1.454654 1 Li dzz 52 -1.362024 4 H s - 7 0.664592 1 Li px 95 0.554259 6 Li px - 9 -0.524084 1 Li pz 33 0.509228 2 H s - 124 -0.480562 7 Li px 83 0.433201 5 Li dxx + 32 1.529007 2 H s 52 -1.500272 4 H s + 24 1.389340 1 Li dxx 29 -1.387743 1 Li dzz + 28 0.659026 1 Li dyz 25 -0.596633 1 Li dxy + 9 -0.571539 1 Li pz 7 0.562427 1 Li px + 53 -0.553663 4 H s 97 -0.434286 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.626268D-01 - MO Center= -3.2D-01, -1.3D+00, -3.3D-01, r^2= 1.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.625040D-01 + MO Center= -3.7D-01, -1.3D+00, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.829362 1 Li s 102 -4.150210 6 Li s - 53 -1.870425 4 H s 33 -1.771258 2 H s - 116 1.238502 6 Li dyz 113 1.226017 6 Li dxy - 25 1.196646 1 Li dxy 28 1.165836 1 Li dyz - 98 1.081198 6 Li s 27 0.992083 1 Li dyy + 14 5.822329 1 Li s 102 -4.326097 6 Li s + 25 1.466492 1 Li dxy 28 1.427508 1 Li dyz + 53 -1.265490 4 H s 113 1.265992 6 Li dxy + 116 1.256284 6 Li dyz 33 -1.185952 2 H s + 32 0.981421 2 H s 52 0.948913 4 H s - Vector 76 Occ=0.000000D+00 E= 2.765507D-01 - MO Center= 4.6D-01, -1.0D+00, 1.6D-01, r^2= 1.8D+01 + Vector 76 Occ=0.000000D+00 E= 2.747256D-01 + MO Center= 1.5D-01, -1.1D+00, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.081356 6 Li s 94 -5.588403 6 Li s - 52 4.339647 4 H s 97 3.990418 6 Li pz - 53 3.937714 4 H s 95 3.911992 6 Li px - 32 3.562281 2 H s 33 3.309690 2 H s - 14 -3.090795 1 Li s 65 -3.035449 5 Li s + 94 4.985675 6 Li s 102 -4.911027 6 Li s + 32 -4.116201 2 H s 52 -4.032460 4 H s + 33 -3.878599 2 H s 53 -3.839315 4 H s + 95 -3.396446 6 Li px 97 -3.373542 6 Li pz + 123 2.903808 7 Li s 65 2.731121 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.891456D-01 - MO Center= -1.7D-01, -1.1D+00, -5.2D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.934657D-01 + MO Center= -2.3D-01, -1.2D+00, -6.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.187942 1 Li s 102 -10.380211 6 Li s - 10 -5.655122 1 Li s 131 -4.983345 7 Li s - 6 -4.154649 1 Li s 53 4.087622 4 H s - 9 -3.762969 1 Li pz 52 3.755876 4 H s - 7 -3.735766 1 Li px 95 -3.488226 6 Li px + 14 16.962514 1 Li s 102 -11.309562 6 Li s + 10 -5.723004 1 Li s 73 -4.400467 5 Li s + 6 -4.138254 1 Li s 7 -4.037333 1 Li px + 97 -3.865653 6 Li pz 9 -3.829804 1 Li pz + 94 3.399237 6 Li s 33 3.368759 2 H s - Vector 78 Occ=0.000000D+00 E= 2.961305D-01 - MO Center= -5.5D-01, -1.3D+00, -2.3D-01, r^2= 1.8D+01 + Vector 78 Occ=0.000000D+00 E= 2.956870D-01 + MO Center= -3.0D-01, -1.3D+00, -4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.647823 5 Li s 33 -6.777677 2 H s - 32 -6.034079 2 H s 131 -5.808964 7 Li s - 14 -5.018135 1 Li s 53 4.576552 4 H s - 52 4.414490 4 H s 97 3.374596 6 Li pz - 124 3.387609 7 Li px 123 3.033364 7 Li s + 131 7.939750 7 Li s 53 -6.240365 4 H s + 73 -6.095319 5 Li s 52 -5.632599 4 H s + 33 4.854263 2 H s 32 4.682841 2 H s + 14 -4.577933 1 Li s 95 3.555809 6 Li px + 68 3.125055 5 Li pz 65 2.923274 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.289895D-01 - MO Center= -7.8D-01, -1.2D+00, -7.5D-01, r^2= 1.0D+01 + Vector 79 Occ=0.000000D+00 E= 3.290367D-01 + MO Center= -7.2D-01, -1.1D+00, -7.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.340184 5 Li s 131 -4.007697 7 Li s - 17 1.934903 1 Li pz 15 -1.910003 1 Li px - 69 -1.851445 5 Li s 127 1.764169 7 Li s - 28 -1.582047 1 Li dyz 9 -1.550049 1 Li pz - 25 1.546708 1 Li dxy 7 1.389821 1 Li px + 73 4.626949 5 Li s 131 -4.281723 7 Li s + 15 -2.018705 1 Li px 17 2.026367 1 Li pz + 69 -1.929980 5 Li s 127 1.777622 7 Li s + 9 -1.493095 1 Li pz 7 1.444003 1 Li px + 28 -1.431993 1 Li dyz 25 1.416433 1 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.312302D-01 - MO Center= -8.8D-01, -8.3D-01, -5.9D-01, r^2= 2.0D+01 + Vector 80 Occ=0.000000D+00 E= 3.310495D-01 + MO Center= -5.8D-01, -6.5D-01, -6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.815928 1 Li s 131 -6.416133 7 Li s - 73 -5.451224 5 Li s 102 4.912078 6 Li s - 10 -3.413791 1 Li s 123 3.023421 7 Li s - 65 2.641717 5 Li s 26 2.253920 1 Li dxz - 127 1.919780 7 Li s 53 1.689015 4 H s + 102 5.982516 6 Li s 73 -5.744007 5 Li s + 131 -5.759314 7 Li s 14 5.443540 1 Li s + 10 -3.163535 1 Li s 65 2.738519 5 Li s + 123 2.687697 7 Li s 26 2.234965 1 Li dxz + 94 -1.692523 6 Li s 33 1.673134 2 H s - Vector 81 Occ=0.000000D+00 E= 3.451587D-01 - MO Center= 6.9D-03, 1.7D+00, 8.3D-02, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.420798D-01 + MO Center= 1.1D-01, 1.8D+00, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.512813 1 Li s 102 -7.660354 6 Li s - 98 2.656623 6 Li s 6 -2.358511 1 Li s - 33 -2.212910 2 H s 73 -2.014670 5 Li s - 53 -1.840973 4 H s 10 -1.801274 1 Li s - 95 -1.561200 6 Li px 131 -1.402294 7 Li s + 14 8.972065 1 Li s 102 -3.646579 6 Li s + 131 -3.073660 7 Li s 73 -2.860274 5 Li s + 6 -1.916759 1 Li s 98 1.853448 6 Li s + 53 -1.733480 4 H s 33 -1.576596 2 H s + 52 -1.299847 4 H s 42 -1.280720 3 H s - Vector 82 Occ=0.000000D+00 E= 3.549870D-01 - MO Center= -6.9D-02, -4.2D-01, -4.4D-02, r^2= 1.5D+01 + Vector 82 Occ=0.000000D+00 E= 3.549757D-01 + MO Center= -1.4D-01, -7.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -3.206344 1 Li s 10 3.009038 1 Li s - 102 -2.850333 6 Li s 131 2.840703 7 Li s - 73 2.654361 5 Li s 6 1.857858 1 Li s - 53 1.734633 4 H s 33 1.574225 2 H s - 69 -1.314200 5 Li s 26 -1.276481 1 Li dxz + 14 4.711430 1 Li s 10 -3.409695 1 Li s + 131 -2.824025 7 Li s 73 -2.265419 5 Li s + 6 -2.238269 1 Li s 53 -1.904483 4 H s + 33 -1.713432 2 H s 127 1.442229 7 Li s + 69 1.348954 5 Li s 27 1.292958 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.579254D-01 - MO Center= -4.3D-01, -5.8D-01, -3.4D-01, r^2= 2.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.578005D-01 + MO Center= -3.0D-01, -5.5D-01, -3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.117570 5 Li s 131 -12.055712 7 Li s - 17 4.389146 1 Li pz 15 -4.307646 1 Li px - 53 -3.939811 4 H s 33 3.871719 2 H s - 32 2.340100 2 H s 52 -2.348994 4 H s - 123 2.300257 7 Li s 65 -2.146352 5 Li s + 73 12.248270 5 Li s 131 -12.061062 7 Li s + 17 4.407477 1 Li pz 15 -4.372020 1 Li px + 53 -3.812898 4 H s 33 3.737228 2 H s + 52 -2.311728 4 H s 32 2.291979 2 H s + 65 -2.265967 5 Li s 123 2.190080 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.659907D-01 - MO Center= -5.5D-01, -9.5D-01, -8.6D-01, r^2= 1.7D+01 + Vector 84 Occ=0.000000D+00 E= 3.661512D-01 + MO Center= -5.9D-01, -9.1D-01, -7.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.111141 5 Li py 125 -1.039033 7 Li py - 63 -0.848787 5 Li py 71 -0.832097 5 Li py - 129 0.786306 7 Li py 121 0.782275 7 Li py - 66 -0.664766 5 Li px 126 0.638026 7 Li pz - 32 -0.585199 2 H s 28 0.548473 1 Li dyz + 67 1.161751 5 Li py 125 -1.096730 7 Li py + 63 -0.845797 5 Li py 71 -0.830039 5 Li py + 121 0.818511 7 Li py 129 0.815795 7 Li py + 127 -0.693719 7 Li s 52 0.604691 4 H s + 126 0.587584 7 Li pz 28 0.552497 1 Li dyz - Vector 85 Occ=0.000000D+00 E= 3.694848D-01 - MO Center= -4.4D-01, -2.6D-01, -2.1D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.695731D-01 + MO Center= -4.4D-01, -3.1D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.686537 1 Li s 102 -4.911934 6 Li s - 33 -3.002649 2 H s 53 -2.746737 4 H s - 73 -2.060144 5 Li s 131 -1.831860 7 Li s - 98 1.334714 6 Li s 69 1.246571 5 Li s - 6 -1.237369 1 Li s 112 1.146255 6 Li dxx + 14 9.114987 1 Li s 102 -3.781441 6 Li s + 131 -2.806886 7 Li s 53 -2.597076 4 H s + 73 -2.567335 5 Li s 33 -2.462215 2 H s + 117 1.234679 6 Li dzz 112 1.202132 6 Li dxx + 6 -1.131380 1 Li s 127 1.103130 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.765165D-01 - MO Center= -6.3D-01, -9.8D-01, -4.8D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.761660D-01 + MO Center= -4.8D-01, -9.0D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.149955 1 Li s 73 -2.679203 5 Li s - 98 -2.561581 6 Li s 131 -2.488712 7 Li s - 53 2.066903 4 H s 33 1.963372 2 H s - 94 -1.844850 6 Li s 102 -1.813137 6 Li s - 10 1.608480 1 Li s 32 1.096541 2 H s + 14 5.982666 1 Li s 98 -2.531569 6 Li s + 131 -2.321673 7 Li s 53 2.284971 4 H s + 33 2.245900 2 H s 73 -2.191682 5 Li s + 94 -1.704981 6 Li s 10 1.514740 1 Li s + 102 -1.281547 6 Li s 52 1.111421 4 H s - Vector 87 Occ=0.000000D+00 E= 3.860348D-01 - MO Center= -7.3D-01, -8.3D-01, 5.7D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.856621D-01 + MO Center= 1.2D-01, -1.1D+00, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.614805 6 Li s 131 -3.674760 7 Li s - 73 -3.526263 5 Li s 14 2.978267 1 Li s - 94 -2.531861 6 Li s 53 -2.486349 4 H s - 117 2.122656 6 Li dzz 115 1.884440 6 Li dyy - 98 -1.728466 6 Li s 112 1.667647 6 Li dxx + 53 -2.263748 4 H s 33 2.166524 2 H s + 11 0.698622 1 Li px 13 -0.680472 1 Li pz + 51 -0.637521 4 H s 31 0.632938 2 H s + 99 0.600509 6 Li px 101 -0.602612 6 Li pz + 126 0.581697 7 Li pz 117 0.534639 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.868622D-01 - MO Center= 7.9D-01, -1.0D+00, -7.9D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.870545D-01 + MO Center= -2.3D-01, -8.9D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.895761 6 Li s 33 2.710743 2 H s - 131 1.744556 7 Li s 73 1.704090 5 Li s - 53 -1.597379 4 H s 112 -1.382510 6 Li dxx - 94 1.226707 6 Li s 13 -1.126178 1 Li pz - 98 0.957865 6 Li s 9 0.909950 1 Li pz + 102 4.201021 6 Li s 73 -3.628909 5 Li s + 131 -3.566084 7 Li s 14 3.424422 1 Li s + 94 -2.733025 6 Li s 98 -2.104739 6 Li s + 115 1.947794 6 Li dyy 112 1.915693 6 Li dxx + 117 1.917859 6 Li dzz 53 -1.430630 4 H s - Vector 89 Occ=0.000000D+00 E= 3.930438D-01 - MO Center= 4.2D-01, -1.2D+00, 4.7D-01, r^2= 9.5D+00 + Vector 89 Occ=0.000000D+00 E= 3.915464D-01 + MO Center= 5.7D-01, -1.1D+00, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.422728 6 Li s 14 -3.428016 1 Li s - 96 -1.388411 6 Li py 100 1.116095 6 Li py - 92 1.067177 6 Li py 98 -1.051883 6 Li s - 65 0.986262 5 Li s 123 0.943040 7 Li s - 15 -0.792310 1 Li px 17 -0.782463 1 Li pz + 14 2.483190 1 Li s 102 -2.308280 6 Li s + 96 1.440649 6 Li py 92 -1.076078 6 Li py + 100 -1.048841 6 Li py 123 -0.973418 7 Li s + 65 -0.942410 5 Li s 8 -0.740416 1 Li py + 83 0.617126 5 Li dxx 146 0.618950 7 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.090178D-01 - MO Center= -5.4D-01, -1.1D+00, -5.6D-01, r^2= 1.4D+01 + Vector 90 Occ=0.000000D+00 E= 4.100206D-01 + MO Center= -5.3D-01, -1.0D+00, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.253024 4 H s 32 2.135131 2 H s - 97 -2.116198 6 Li pz 95 1.840951 6 Li px - 53 -1.747248 4 H s 33 1.589604 2 H s - 66 -1.596792 5 Li px 126 1.596748 7 Li pz - 146 -1.319562 7 Li dzz 83 1.298755 5 Li dxx + 32 2.175130 2 H s 52 -2.174633 4 H s + 97 -1.991549 6 Li pz 95 1.942401 6 Li px + 53 -1.726577 4 H s 126 1.715075 7 Li pz + 66 -1.676058 5 Li px 33 1.582141 2 H s + 146 -1.356105 7 Li dzz 83 1.346583 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.155873D-01 - MO Center= -8.2D-01, -1.7D+00, -8.1D-01, r^2= 7.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.143208D-01 + MO Center= -8.3D-01, -1.5D+00, -8.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.198786 1 Li s 8 -1.410965 1 Li py - 73 -1.259399 5 Li s 131 -1.242636 7 Li s - 4 1.108778 1 Li py 12 1.099679 1 Li py - 6 -0.693291 1 Li s 29 0.694589 1 Li dzz - 32 -0.671433 2 H s 24 0.659542 1 Li dxx + 14 2.688419 1 Li s 8 -1.497661 1 Li py + 73 -1.319681 5 Li s 131 -1.314466 7 Li s + 12 1.134834 1 Li py 4 1.118657 1 Li py + 6 -0.862302 1 Li s 26 -0.833141 1 Li dxz + 52 -0.773079 4 H s 94 0.704308 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.261257D-01 - MO Center= -6.1D-02, -1.5D+00, -2.6D-02, r^2= 9.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.231609D-01 + MO Center= -1.0D-01, -1.5D+00, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.447505 1 Li dxz 95 3.169635 6 Li px - 97 2.781823 6 Li pz 9 2.639492 1 Li pz - 7 2.559620 1 Li px 114 -2.565569 6 Li dxz - 112 -2.139702 6 Li dxx 6 2.074000 1 Li s - 33 2.057524 2 H s 117 -1.916049 6 Li dzz + 26 3.538471 1 Li dxz 97 3.028519 6 Li pz + 95 3.004704 6 Li px 114 -2.690172 6 Li dxz + 7 2.641139 1 Li px 9 2.652180 1 Li pz + 112 -2.162421 6 Li dxx 117 -2.150839 6 Li dzz + 6 1.766271 1 Li s 53 1.761302 4 H s - Vector 93 Occ=0.000000D+00 E= 4.525770D-01 - MO Center= -4.1D-01, -1.5D+00, -6.4D-01, r^2= 1.3D+01 + Vector 93 Occ=0.000000D+00 E= 4.519200D-01 + MO Center= -6.2D-01, -1.4D+00, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.756033 2 H s 53 4.524954 4 H s - 32 4.370554 2 H s 52 4.088103 4 H s - 26 -3.554433 1 Li dxz 68 -3.237429 5 Li pz - 98 -3.116569 6 Li s 124 -2.949141 7 Li px - 88 -2.616039 5 Li dzz 141 -2.343250 7 Li dxx + 53 4.613030 4 H s 33 4.292563 2 H s + 52 4.289936 4 H s 32 4.156426 2 H s + 26 -3.566988 1 Li dxz 124 -3.013474 7 Li px + 68 -2.908636 5 Li pz 98 -2.914348 6 Li s + 141 -2.431863 7 Li dxx 88 -2.316985 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.593279D-01 - MO Center= 6.5D-01, 3.8D+00, 6.8D-01, r^2= 3.0D+00 + Vector 94 Occ=0.000000D+00 E= 4.634859D-01 + MO Center= 6.1D-01, 3.9D+00, 6.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.215740 5 Li s 131 -1.197025 7 Li s - 127 -0.502680 7 Li s 69 0.479150 5 Li s - 154 -0.410490 8 H px 47 -0.403490 3 H px - 156 0.405179 8 H pz 49 0.398515 3 H pz - 15 -0.339311 1 Li px 17 0.308744 1 Li pz + 131 -1.397040 7 Li s 73 1.372822 5 Li s + 127 -0.666626 7 Li s 69 0.634193 5 Li s + 17 0.413822 1 Li pz 15 -0.408343 1 Li px + 154 -0.407880 8 H px 156 0.407771 8 H pz + 47 -0.401156 3 H px 49 0.400902 3 H pz - Vector 95 Occ=0.000000D+00 E= 4.688177D-01 - MO Center= -7.2D-01, -1.6D+00, -5.0D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.698223D-01 + MO Center= -9.3D-01, -1.5D+00, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.546648 2 H s 52 -5.391277 4 H s - 9 -4.693689 1 Li pz 7 4.379027 1 Li px - 131 2.881952 7 Li s 73 -2.621160 5 Li s - 13 2.512098 1 Li pz 11 -2.396242 1 Li px - 127 -2.187396 7 Li s 69 2.138384 5 Li s + 32 6.220424 2 H s 9 -4.919641 1 Li pz + 52 -4.386438 4 H s 7 3.677804 1 Li px + 131 2.805164 7 Li s 13 2.544209 1 Li pz + 73 -2.496022 5 Li s 11 -2.147379 1 Li px + 29 -2.111220 1 Li dzz 69 2.023823 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.720700D-01 - MO Center= -3.7D-01, -6.8D-01, -6.0D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.708378D-01 + MO Center= -1.0D-01, -4.6D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 4.019212 1 Li dxx 52 -3.859738 4 H s - 29 3.792610 1 Li dzz 98 3.035943 6 Li s - 7 2.965390 1 Li px 32 -2.969551 2 H s - 6 -2.495914 1 Li s 10 -2.393713 1 Li s - 9 2.183780 1 Li pz 27 2.170551 1 Li dyy + 52 4.632702 4 H s 24 -4.017174 1 Li dxx + 7 -3.631038 1 Li px 29 -3.394434 1 Li dzz + 98 -2.540298 6 Li s 6 2.457663 1 Li s + 32 2.036695 2 H s 27 -1.911326 1 Li dyy + 14 -1.893207 1 Li s 10 1.837647 1 Li s - Vector 97 Occ=0.000000D+00 E= 4.969437D-01 - MO Center= -2.0D-01, -1.1D+00, 3.4D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.976819D-01 + MO Center= 3.5D-02, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -2.562200 7 Li s 65 2.499212 5 Li s - 141 2.401530 7 Li dxx 124 2.309401 7 Li px - 88 -2.121026 5 Li dzz 68 -1.945599 5 Li pz - 7 1.908239 1 Li px 9 -1.832416 1 Li pz - 73 1.816987 5 Li s 146 1.810296 7 Li dzz + 65 2.600482 5 Li s 123 -2.485202 7 Li s + 88 -2.305217 5 Li dzz 68 -2.181843 5 Li pz + 141 2.097434 7 Li dxx 9 -1.936834 1 Li pz + 124 1.926924 7 Li px 7 1.874065 1 Li px + 73 1.845190 5 Li s 83 -1.822828 5 Li dxx - Vector 98 Occ=0.000000D+00 E= 5.055702D-01 - MO Center= 4.2D-01, 2.7D+00, 4.6D-01, r^2= 9.8D+00 + Vector 98 Occ=0.000000D+00 E= 5.018277D-01 + MO Center= 3.2D-01, 2.6D+00, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.095039 6 Li s 98 -3.000176 6 Li s - 73 -1.944997 5 Li s 95 1.941636 6 Li px - 131 -1.916284 7 Li s 97 1.866934 6 Li pz - 7 1.848470 1 Li px 24 1.799388 1 Li dxx - 29 1.771792 1 Li dzz 9 1.685592 1 Li pz + 98 2.558806 6 Li s 102 -2.300437 6 Li s + 24 -2.154645 1 Li dxx 29 -2.154773 1 Li dzz + 33 -1.945021 2 H s 53 -1.938990 4 H s + 9 -1.609979 1 Li pz 7 -1.596978 1 Li px + 6 1.395333 1 Li s 73 1.260993 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.142085D-01 + MO Center= 1.3D-01, -1.1D+00, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.329058 6 Li px 112 -3.209998 6 Li dxx + 97 3.179187 6 Li pz 117 -3.118043 6 Li dzz + 32 2.672934 2 H s 52 2.638864 4 H s + 26 2.608084 1 Li dxz 123 -2.301586 7 Li s + 65 -2.172066 5 Li s 94 1.709753 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.324482D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.857168 6 Li s 14 -6.029491 1 Li s + 149 3.794189 8 H s 42 -3.753060 3 H s + 150 -3.337666 8 H s 43 3.210784 3 H s + 73 -1.416436 5 Li s 131 -1.372848 7 Li s + 103 -1.326881 6 Li px 105 -1.315173 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.606876D-01 + MO Center= -3.2D-01, -1.5D+00, -8.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.573328 2 H s 52 -4.365420 4 H s + 33 -2.301753 2 H s 9 1.927925 1 Li pz + 127 1.766418 7 Li s 123 -1.700304 7 Li s + 7 -1.685458 1 Li px 65 1.673342 5 Li s + 53 1.526660 4 H s 97 -1.415945 6 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.724616D-01 + MO Center= 1.4D-01, -1.6D+00, -1.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.048613 4 H s 94 -3.839300 6 Li s + 53 -3.602940 4 H s 33 -3.374706 2 H s + 98 3.292460 6 Li s 102 -3.195211 6 Li s + 6 -3.174792 1 Li s 32 3.172601 2 H s + 24 2.289839 1 Li dxx 29 2.271103 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.011107D-01 + MO Center= 1.6D-01, -1.3D+00, 7.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.018226 4 H s 32 2.786996 2 H s + 131 -1.999847 7 Li s 73 1.933622 5 Li s + 65 1.343346 5 Li s 123 -1.236771 7 Li s + 127 1.241825 7 Li s 69 -1.179546 5 Li s + 97 -0.916833 6 Li pz 17 0.870984 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.246558D-01 + MO Center= -2.3D-03, -1.3D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.884849 6 Li s 32 -2.608228 2 H s + 52 -2.293190 4 H s 14 1.979590 1 Li s + 123 1.265226 7 Li s 98 -1.257853 6 Li s + 65 1.202273 5 Li s 95 -1.147983 6 Li px + 124 1.051030 7 Li px 68 1.039832 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.714895D-01 + MO Center= -3.5D-01, -1.5D+00, -2.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.435117 4 H s 32 3.264107 2 H s + 9 -2.171321 1 Li pz 7 2.043543 1 Li px + 29 -1.502266 1 Li dzz 24 1.391912 1 Li dxx + 97 -1.182695 6 Li pz 95 1.018616 6 Li px + 39 -0.866089 2 H pz 57 0.816037 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.002931D-01 + MO Center= 1.5D-01, -1.3D+00, 2.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.289533 7 Li s 65 1.185235 5 Li s + 69 0.775867 5 Li s 59 0.753758 4 H pz + 112 0.728981 6 Li dxx 32 0.722965 2 H s + 127 -0.711692 7 Li s 37 -0.705802 2 H px + 117 -0.681309 6 Li dzz 52 -0.574865 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.179016D-01 + MO Center= -1.3D-01, -5.8D-01, -1.2D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.247413 6 Li s 32 -2.134507 2 H s + 6 2.114738 1 Li s 52 -2.050933 4 H s + 98 -1.872308 6 Li s 33 1.820362 2 H s + 53 1.732575 4 H s 7 1.091916 1 Li px + 9 1.018835 1 Li pz 14 -1.020353 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.239276D-01 + MO Center= 5.5D-01, 3.5D+00, 5.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.754539 2 H s 52 0.732551 4 H s + 41 -0.712382 3 H s 148 -0.677877 8 H s + 6 -0.650839 1 Li s 154 -0.621769 8 H px + 156 -0.619264 8 H pz 47 0.614477 3 H px + 49 0.612445 3 H pz 42 0.589792 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.454940D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849037 3 H px 49 -0.848506 3 H pz + 154 -0.845076 8 H px 156 0.844403 8 H pz + 69 -0.208850 5 Li s 127 0.199029 7 Li s + 131 -0.132582 7 Li s 73 0.113120 5 Li s + 33 0.067304 2 H s 99 0.066181 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.500257D-01 + MO Center= 6.1D-01, 3.9D+00, 6.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.327550 6 Li s 155 1.181063 8 H py + 48 -1.170095 3 H py 10 -0.728585 1 Li s + 14 0.653428 1 Li s 32 0.567401 2 H s + 52 0.548320 4 H s 53 -0.515770 4 H s + 33 -0.508096 2 H s 102 -0.498746 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.694375D-01 + MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.696139 7 Li s 53 -1.539083 4 H s + 65 1.546778 5 Li s 33 -1.451940 2 H s + 94 -1.317623 6 Li s 69 0.979668 5 Li s + 6 -0.959476 1 Li s 115 0.950816 6 Li dyy + 127 0.945152 7 Li s 59 0.623207 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.074518D+00 + MO Center= -1.6D-01, -7.5D-01, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.947429 5 Li dxy 139 -0.751461 7 Li dyz + 52 -0.706923 4 H s 81 0.686979 5 Li dyz + 32 0.615817 2 H s 136 -0.564144 7 Li dxy + 77 -0.503084 5 Li dxx 53 -0.473469 4 H s + 84 -0.424055 5 Li dxy 80 0.420393 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.079831D+00 + MO Center= 8.4D-01, -7.4D-01, -2.2D+00, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.061700 5 Li dxz 78 1.024549 5 Li dxy + 137 -0.562494 7 Li dxz 80 -0.556997 5 Li dyy + 85 -0.547401 5 Li dxz 131 0.530390 7 Li s + 139 -0.529486 7 Li dyz 13 -0.517236 1 Li pz + 84 -0.511927 5 Li dxy 53 -0.506478 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.081607D+00 + MO Center= -2.1D+00, -7.7D-01, 7.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.925871 7 Li dxz 6 0.789154 1 Li s + 138 -0.741315 7 Li dyy 140 0.602955 7 Li dzz + 139 0.529442 7 Li dyz 29 -0.436121 1 Li dzz + 80 -0.417094 5 Li dyy 127 -0.411176 7 Li s + 73 0.406987 5 Li s 143 -0.404884 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084003D+00 + MO Center= -1.2D+00, -7.7D-01, -1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.133188 1 Li s 139 -1.401979 7 Li dyz + 78 -1.073851 5 Li dxy 33 0.890464 2 H s + 6 -0.850474 1 Li s 53 0.734817 4 H s + 98 -0.734886 6 Li s 145 0.713764 7 Li dyz + 73 -0.706389 5 Li s 102 -0.684015 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.115907D+00 + MO Center= 1.7D-01, -8.2D-01, -1.3D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.291526 4 H s 52 1.163083 4 H s + 123 -0.981352 7 Li s 6 0.973731 1 Li s + 14 -0.823435 1 Li s 97 0.826404 6 Li pz + 82 -0.806451 5 Li dzz 81 -0.776635 5 Li dyz + 98 -0.646860 6 Li s 9 0.632177 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.117024D+00 + MO Center= -1.2D+00, -8.5D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.099119 1 Li s 14 -2.391345 1 Li s + 98 -1.746138 6 Li s 10 1.671540 1 Li s + 65 -1.531985 5 Li s 33 1.335898 2 H s + 123 -1.121578 7 Li s 32 1.085486 2 H s + 27 -1.056077 1 Li dyy 73 0.915008 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.122212D+00 + MO Center= -4.7D-02, -1.1D+00, 4.6D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.158889 1 Li s 65 -2.475161 5 Li s + 94 -2.044321 6 Li s 123 -1.641919 7 Li s + 14 -1.442691 1 Li s 102 1.247025 6 Li s + 10 1.233663 1 Li s 98 -1.169283 6 Li s + 53 1.153674 4 H s 115 1.029318 6 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.126246D+00 + MO Center= -1.2D-01, -1.0D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.156124 7 Li s 65 -2.389767 5 Li s + 53 2.333787 4 H s 33 -2.166247 2 H s + 52 1.713526 4 H s 32 -1.595668 2 H s + 131 -1.457785 7 Li s 127 1.377613 7 Li s + 73 1.205745 5 Li s 69 -1.159224 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.132714D+00 + MO Center= -1.3D-01, -1.1D+00, 1.3D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.828372 2 H s 53 2.616658 4 H s + 94 -2.178460 6 Li s 98 -2.057257 6 Li s + 14 1.812959 1 Li s 10 -1.582484 1 Li s + 73 -1.554938 5 Li s 102 1.474658 6 Li s + 131 -1.421972 7 Li s 123 -1.263563 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.149580D+00 + MO Center= 5.2D-01, -1.4D+00, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.699163 1 Li s 110 -1.229580 6 Li dyz + 6 -1.135417 1 Li s 107 -1.129990 6 Li dxy + 116 0.845035 6 Li dyz 98 -0.828521 6 Li s + 113 0.799659 6 Li dxy 102 -0.775536 6 Li s + 69 0.589774 5 Li s 10 -0.572969 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.151117D+00 + MO Center= -7.4D-01, -8.5D-01, -6.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.485921 7 Li s 73 1.406030 5 Li s + 9 -1.038904 1 Li pz 7 1.003813 1 Li px + 127 0.922882 7 Li s 143 -0.908770 7 Li dxz + 85 0.892863 5 Li dxz 69 -0.884525 5 Li s + 79 -0.770731 5 Li dxz 137 0.768275 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.162209D+00 + MO Center= -1.9D-01, -1.5D+00, -2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.516654 1 Li s 94 1.449506 6 Li s + 108 1.157317 6 Li dxz 112 -0.910114 6 Li dxx + 32 0.898938 2 H s 117 -0.884171 6 Li dzz + 52 0.859062 4 H s 114 -0.779209 6 Li dxz + 22 -0.735781 1 Li dyz 19 -0.727972 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.165613D+00 + MO Center= 9.4D-01, -1.5D+00, 9.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.673952 4 H s 33 -1.473081 2 H s + 110 1.376011 6 Li dyz 107 -1.359667 6 Li dxy + 52 1.311229 4 H s 32 -1.184070 2 H s + 113 0.804961 6 Li dxy 69 -0.756413 5 Li s + 116 -0.755597 6 Li dyz 131 -0.717437 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.167730D+00 + MO Center= -2.8D-01, -1.5D+00, -3.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.914974 1 Li s 94 1.574240 6 Li s + 14 -1.131759 1 Li s 19 1.096237 1 Li dxy + 108 1.048514 6 Li dxz 22 0.986584 1 Li dyz + 33 -0.883850 2 H s 65 0.833261 5 Li s + 114 -0.793079 6 Li dxz 32 -0.776977 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.195949D+00 + MO Center= -2.5D-01, -1.5D+00, -2.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.051437 6 Li s 6 -4.594281 1 Li s + 14 2.244596 1 Li s 115 -1.823194 6 Li dyy + 10 -1.772134 1 Li s 27 1.725381 1 Li dyy + 102 -1.724296 6 Li s 98 1.476817 6 Li s + 117 -1.359227 6 Li dzz 112 -1.332887 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.222040D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.904891 7 Li s 65 1.783054 5 Li s + 131 1.422852 7 Li s 73 -1.385983 5 Li s + 22 -1.372336 1 Li dyz 19 1.324881 1 Li dxy + 28 1.197651 1 Li dyz 25 -1.167578 1 Li dxy + 7 -0.935561 1 Li px 9 0.939403 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.268140D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.062852 5 Li s 131 -1.036661 7 Li s + 18 -0.888244 1 Li dxx 23 0.880301 1 Li dzz + 32 -0.884060 2 H s 52 0.884297 4 H s + 53 -0.760749 4 H s 33 0.751440 2 H s + 65 -0.672293 5 Li s 17 0.645734 1 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.283600D+00 + MO Center= -7.4D-01, -1.4D+00, -7.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.233330 7 Li s 65 4.136991 5 Li s + 94 -3.555010 6 Li s 14 3.070291 1 Li s + 26 1.515579 1 Li dxz 131 -1.473193 7 Li s + 73 -1.446096 5 Li s 20 -1.338889 1 Li dxz + 115 1.285831 6 Li dyy 146 -1.224137 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.336675D+00 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.543029 3 H s 148 -6.539313 8 H s + 47 2.858014 3 H px 49 2.860528 3 H pz + 154 2.859892 8 H px 156 2.862356 8 H pz + 102 -1.848817 6 Li s 14 1.335621 1 Li s + 149 -1.059633 8 H s 42 1.050624 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.367504D+00 + MO Center= -2.6D-01, -1.3D+00, -2.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.162593 5 Li s 123 4.059865 7 Li s + 83 -1.617039 5 Li dxx 146 -1.591419 7 Li dzz + 86 -1.561682 5 Li dyy 144 -1.530129 7 Li dyy + 98 -1.397020 6 Li s 88 -1.340283 5 Li dzz + 141 -1.307611 7 Li dxx 26 -1.264969 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.408603D+00 + MO Center= -1.6D-01, -1.1D+00, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.159792 5 Li s 123 -11.011165 7 Li s + 83 -3.939140 5 Li dxx 146 3.897755 7 Li dzz + 88 -3.820186 5 Li dzz 86 -3.749368 5 Li dyy + 141 3.765227 7 Li dxx 144 3.701248 7 Li dyy + 82 -2.137910 5 Li dzz 135 2.115985 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.449854D+00 + MO Center= -6.3D-01, -8.6D-01, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.992881 7 Li s 65 13.805391 5 Li s + 6 6.104238 1 Li s 141 -5.015787 7 Li dxx + 88 -4.957696 5 Li dzz 144 -4.630578 7 Li dyy + 146 -4.651552 7 Li dzz 83 -4.583647 5 Li dxx + 86 -4.572058 5 Li dyy 94 3.318186 6 Li s + + Vector 134 Occ=0.000000D+00 E= 1.466013D+00 + MO Center= -2.4D-01, -1.0D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.650422 5 Li s 123 -11.458444 7 Li s + 88 -4.040069 5 Li dzz 141 3.969723 7 Li dxx + 83 -3.779576 5 Li dxx 146 3.724935 7 Li dzz + 86 -3.699144 5 Li dyy 144 3.637055 7 Li dyy + 77 -2.080439 5 Li dxx 80 -2.042638 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.514086D+00 + MO Center= 4.4D-01, -1.5D+00, 4.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.301691 6 Li s 6 10.422798 1 Li s + 112 -6.749910 6 Li dxx 117 -6.778373 6 Li dzz + 115 -6.267704 6 Li dyy 123 -4.656746 7 Li s + 65 -4.604482 5 Li s 24 -3.531384 1 Li dxx + 29 -3.547067 1 Li dzz 109 -3.518200 6 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.572060D+00 + MO Center= -5.0D-01, -1.6D+00, -4.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.468285 1 Li s 94 -10.721302 6 Li s + 24 -7.362367 1 Li dxx 29 -7.363673 1 Li dzz + 27 -6.455485 1 Li dyy 112 4.351685 6 Li dxx + 117 4.338480 6 Li dzz 21 -3.731447 1 Li dyy + 115 3.654200 6 Li dyy 2 -3.551515 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.241082D+00 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.009928 1 Li s 102 -1.750019 6 Li s + 41 1.423871 3 H s 148 1.430190 8 H s + 40 -1.120935 3 H s 147 -1.123306 8 H s + 42 -1.029274 3 H s 149 -1.027856 8 H s + 98 0.529424 6 Li s 43 0.480486 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.364827D+00 + MO Center= 6.3D-01, 4.0D+00, 6.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.678340 3 H s 148 -3.675335 8 H s + 102 3.560666 6 Li s 14 -2.354122 1 Li s + 42 -2.002837 3 H s 149 2.004606 8 H s + 150 -1.499899 8 H s 43 1.464418 3 H s + 40 -1.089435 3 H s 147 1.087820 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.373717D+00 + MO Center= -9.4D-03, -1.4D+00, 1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.556812 2 H s 52 3.410250 4 H s + 31 -2.091561 2 H s 51 -1.983647 4 H s + 33 -1.227074 2 H s 30 1.195469 2 H s + 50 1.132257 4 H s 53 -1.111604 4 H s + 102 -1.036040 6 Li s 98 0.895713 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.403055D+00 + MO Center= 1.2D-01, -1.5D+00, 3.2D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.798266 4 H s 32 3.547968 2 H s + 51 2.107026 4 H s 31 -1.989392 2 H s + 50 -1.203241 4 H s 30 1.138710 2 H s + 97 -0.926560 6 Li pz 95 0.834057 6 Li px + 33 -0.772181 2 H s 68 0.752378 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230405D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.555901 3 H s 148 0.553632 8 H s + 44 0.521428 3 H px 46 0.521857 3 H pz + 151 -0.520782 8 H px 153 -0.521254 8 H pz + 102 -0.470413 6 Li s 47 -0.387807 3 H px + 49 -0.388139 3 H pz 154 0.387751 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.538945D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.762937 7 Li s 73 0.747428 5 Li s + 151 0.592501 8 H px 44 0.589044 3 H px + 153 -0.591767 8 H pz 46 -0.588420 3 H pz + 47 -0.284254 3 H px 49 0.283998 3 H pz + 154 -0.285313 8 H px 156 0.284952 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559413D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.032823 6 Li s 45 -0.840109 3 H py + 152 -0.832088 8 H py 53 -0.726803 4 H s + 33 -0.716790 2 H s 48 0.414555 3 H py + 155 0.410683 8 H py 94 0.367864 6 Li s + 102 -0.314953 6 Li s 99 -0.275350 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.708772D+00 + MO Center= 7.1D-02, -1.5D+00, 2.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.880609 4 H py 35 -0.861723 2 H py + 32 0.823819 2 H s 52 -0.815639 4 H s + 58 -0.569590 4 H py 38 0.558845 2 H py + 73 0.300132 5 Li s 97 -0.298908 6 Li pz + 95 0.290493 6 Li px 53 -0.287171 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.736746D+00 + MO Center= 2.6D-02, -1.4D+00, 8.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.885597 2 H s 35 -0.887127 2 H py + 55 -0.866784 4 H py 52 0.862313 4 H s + 38 0.594640 2 H py 58 0.579571 4 H py + 6 -0.476204 1 Li s 53 0.462997 4 H s + 33 0.446150 2 H s 14 -0.420559 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.816265D+00 + MO Center= -9.2D-02, -1.5D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.503076 1 Li s 36 -0.870561 2 H pz + 54 -0.795213 4 H px 39 0.655031 2 H pz + 10 -0.629262 1 Li s 9 0.615132 1 Li pz + 32 -0.605616 2 H s 57 0.597850 4 H px + 7 0.558389 1 Li px 52 -0.506475 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.838813D+00 + MO Center= 1.3D-01, -1.5D+00, -5.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.981000 4 H s 32 0.933918 2 H s + 54 -0.938088 4 H px 36 0.860657 2 H pz + 7 0.778269 1 Li px 9 -0.740175 1 Li pz + 57 0.727027 4 H px 39 -0.667649 2 H pz + 73 -0.431018 5 Li s 131 0.429708 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.841109D+00 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644181 3 H px 46 -0.642995 3 H pz + 151 -0.640367 8 H px 153 0.639247 8 H pz + 47 -0.467791 3 H px 49 0.466908 3 H pz + 154 0.465333 8 H px 156 -0.464536 8 H pz + 69 0.078814 5 Li s 127 -0.076071 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843519D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911265 8 H py 45 0.901803 3 H py + 155 0.664004 8 H py 48 -0.657945 3 H py + 98 0.354767 6 Li s 10 -0.256014 1 Li s + 6 -0.188256 1 Li s 14 0.119319 1 Li s + 94 0.097961 6 Li s 150 -0.090077 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.970005D+00 + MO Center= -2.4D-01, -1.5D+00, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.152491 7 Li s 34 -1.000649 2 H px + 65 -0.937593 5 Li s 37 0.895252 2 H px + 56 0.791414 4 H pz 59 -0.708855 4 H pz + 73 0.387768 5 Li s 131 -0.357748 7 Li s + 94 -0.327995 6 Li s 95 0.318147 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.976347D+00 + MO Center= 3.7D-01, -1.5D+00, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.418233 6 Li s 65 -1.225950 5 Li s + 56 0.924459 4 H pz 123 -0.889271 7 Li s + 59 -0.826034 4 H pz 34 0.684592 2 H px + 115 -0.686492 6 Li dyy 37 -0.614169 2 H px + 14 0.551056 1 Li s 112 -0.542038 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.294104D+00 + MO Center= -3.0D-01, -1.0D+00, -2.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.947844 7 Li s 65 2.875240 5 Li s + 94 2.751940 6 Li s 6 -1.417636 1 Li s + 118 -0.933365 7 Li s 60 -0.906856 5 Li s + 89 -0.827930 6 Li s 144 -0.751351 7 Li dyy + 146 -0.737503 7 Li dzz 86 -0.733238 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.316837D+00 + MO Center= -6.3D-01, -7.7D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.263901 5 Li s 123 -3.216886 7 Li s + 131 -1.171220 7 Li s 73 1.155647 5 Li s + 60 -1.147405 5 Li s 118 1.135622 7 Li s + 61 0.910478 5 Li s 119 -0.902410 7 Li s + 86 -0.843708 5 Li dyy 83 -0.832736 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359744D+00 + MO Center= -6.1D-01, -1.3D+00, -5.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.106494 1 Li s 123 1.464082 7 Li s + 65 1.433929 5 Li s 1 -1.198753 1 Li s + 94 -1.189975 6 Li s 2 0.996511 1 Li s + 102 -0.973372 6 Li s 14 0.922574 1 Li s + 27 -0.783558 1 Li dyy 24 -0.736939 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.411464D+00 + MO Center= 1.7D-01, -1.5D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.937077 6 Li s 6 2.865985 1 Li s + 89 -1.188622 6 Li s 90 1.013436 6 Li s + 1 -0.949001 1 Li s 27 -0.756840 1 Li dyy + 111 -0.758449 6 Li dzz 24 -0.751591 1 Li dxx + 29 -0.750779 1 Li dzz 106 -0.753750 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.033190D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642666 3 H s 148 -1.642245 8 H s + 102 -1.182762 6 Li s 47 0.939991 3 H px + 49 0.940807 3 H pz 154 0.939968 8 H px + 156 0.940768 8 H pz 44 -0.825520 3 H px + 46 -0.826232 3 H pz 151 -0.825577 8 H px alpha - beta orbital overlaps @@ -193177,4436 +268206,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.746 0.891 0.737 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.754 0.908 0.746 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.897 0.738 0.872 0.949 0.969 0.943 0.706 0.851 0.692 0.726 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.875 0.703 0.869 0.944 0.970 0.936 0.745 0.872 0.533 0.734 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 29 30 - overlap 0.583 0.684 0.694 0.631 0.714 0.724 0.913 0.746 0.912 0.865 + beta 19 25 22 23 26 24 27 28 29 30 + overlap 0.764 0.692 0.706 0.618 0.618 0.821 0.761 0.779 0.926 0.877 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 31 35 36 37 34 38 39 40 - overlap 0.609 0.629 0.517 0.869 0.692 0.741 0.764 0.720 0.894 0.974 + beta 31 33 31 34 35 36 37 38 39 40 + overlap 0.673 0.761 0.631 0.841 0.569 0.680 0.746 0.904 0.960 0.975 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 43 45 49 47 48 51 - overlap 0.918 0.699 0.638 0.587 0.600 0.878 0.684 0.869 0.702 0.599 + beta 41 45 42 44 43 46 49 47 48 51 + overlap 0.931 0.645 0.750 0.897 0.555 0.820 0.748 0.867 0.750 0.747 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 52 53 55 56 54 59 58 57 60 - overlap 0.791 0.774 0.929 0.840 0.950 0.816 0.920 0.792 0.811 0.966 + beta 50 52 53 55 56 54 59 57 58 60 + overlap 0.951 0.769 0.935 0.881 0.950 0.849 0.889 0.894 0.933 0.962 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.972 0.953 0.974 0.968 0.981 0.983 0.822 0.820 0.990 0.954 + beta 61 62 63 64 65 66 68 67 69 70 + overlap 0.971 0.956 0.977 0.971 0.984 0.983 0.987 0.983 0.990 0.968 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.957 0.934 0.896 0.875 0.973 0.963 0.955 0.962 0.987 0.782 + overlap 0.957 0.930 0.909 0.894 0.974 0.985 0.974 0.956 0.989 0.842 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 88 87 89 84 89 90 - overlap 0.900 0.852 0.952 0.703 0.627 0.632 0.574 0.742 0.703 0.887 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 94 93 95 96 97 98 99 100 - overlap 0.822 0.842 0.994 0.913 0.985 0.939 0.931 0.919 0.890 0.896 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.997 0.995 0.999 0.999 0.997 0.996 0.987 0.983 1.000 0.997 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 114 118 120 122 119 123 - overlap 0.997 0.933 0.831 0.922 0.724 0.626 0.728 0.553 0.867 0.674 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 124 116 121 120 125 126 127 128 129 130 - overlap 0.781 0.581 0.798 0.571 0.593 0.818 0.968 0.908 0.921 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.979 0.947 0.977 0.942 0.988 1.000 0.996 0.996 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.991 1.000 0.991 1.000 0.992 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.992 0.997 1.000 0.997 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.52627511 y = -1.58888942 z = -0.51926420 - - moments of inertia (a.u.) - ------------------ - 542.078023183273 -38.638938510371 190.899375794317 - -38.638938510371 685.092945981293 -38.895413064133 - 190.899375794317 -38.895413064133 540.415028035646 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.407892 4.601256 1.398219 -5.591583 - 1 0 1 0 -1.752523 8.129781 6.201369 -16.083673 - 1 0 0 1 0.270162 4.347356 1.434194 -5.511389 - - 2 2 0 0 2.745452 -89.976251 -64.353583 157.075285 - 2 1 1 0 0.180663 -22.622999 -16.335716 39.139378 - 2 1 0 1 -16.232872 32.143723 32.104345 -80.480941 - 2 0 2 0 -11.893885 -108.056679 -97.951245 194.114039 - 2 0 1 1 0.328324 -22.505358 -16.850231 39.683913 - 2 0 0 2 3.656250 -89.375334 -65.189342 158.220927 - - Line search: - step= 1.00 grad=-1.6D-04 hess= 3.9D-05 energy= -29.708191 mode=downhill - new step= 2.02 predicted energy= -29.708232 - - -------- - Step 44 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.03295967 -1.76712845 -1.01854691 - 2 h 1.0000 -1.03153036 -1.38536029 1.15922233 - 3 h 1.0000 0.42741140 4.05936861 0.44503908 - 4 h 1.0000 1.14270410 -1.39114712 -1.10525770 - 5 li 3.0000 1.50408754 -0.90667074 -3.03876667 - 6 li 3.0000 1.03033889 -1.12772231 1.00125281 - 7 li 3.0000 -3.03648734 -0.91307853 1.53869117 - 8 h 1.0000 1.02118194 4.14193093 1.04732536 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.9039246737 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -5.7547724459 -16.4765359132 -5.6801000496 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2830.1 - Time prior to 1st pass: 2830.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7082205120 -4.56D+01 3.52D-04 3.50D-05 2833.8 - 1.72D-04 3.09D-05 - d= 0,ls=0.0,diis 2 -29.7082711574 -5.06D-05 1.50D-04 1.59D-06 2837.3 - 2.50D-05 8.84D-07 - d= 0,ls=0.0,diis 3 -29.7082679727 3.18D-06 1.27D-04 2.35D-06 2841.0 - 1.06D-05 9.31D-07 - d= 0,ls=0.0,diis 4 -29.7082654444 2.53D-06 8.50D-05 2.98D-06 2844.6 - 6.87D-06 1.01D-06 - d= 0,ls=0.0,diis 5 -29.7082741748 -8.73D-06 2.11D-05 1.33D-07 2848.2 - 2.80D-06 6.51D-08 - d= 0,ls=0.0,diis 6 -29.7082745004 -3.26D-07 1.21D-05 8.40D-09 2851.9 - 1.76D-06 3.49D-09 - d= 0,ls=0.0,diis 7 -29.7082745172 -1.68D-08 4.80D-06 1.48D-09 2855.5 - 5.58D-07 4.75D-10 - - - Total DFT energy = -29.708274517213 - One electron energy = -70.602458723995 - Coulomb energy = 30.819898113108 - Exchange-Corr. energy = -5.829638580003 - Nuclear repulsion energy = 15.903924673678 - - Numeric. integr. density = 14.999994259865 - - Total iterative time = 25.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782451D+00 - MO Center= -3.0D+00, -9.1D-01, 1.5D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.585273 7 Li s 119 0.434085 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782448D+00 - MO Center= 1.5D+00, -9.1D-01, -3.0D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.585198 5 Li s 61 0.433979 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772196D+00 - MO Center= 1.0D+00, -1.1D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587345 6 Li s 90 0.435139 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750028D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588151 1 Li s 2 0.430481 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.455592D-01 - MO Center= 7.2D-01, 4.1D+00, 7.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246485 3 H s 148 0.246971 8 H s - 42 0.197045 3 H s 149 0.185521 8 H s - 40 0.181427 3 H s 147 0.181141 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.932555D-01 - MO Center= 6.6D-02, -1.4D+00, -1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.281588 4 H s 32 0.262212 2 H s - 94 0.238563 6 Li s 6 0.195390 1 Li s - 51 0.175795 4 H s 31 0.161698 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.654598D-01 - MO Center= -1.0D-01, -1.4D+00, 3.1D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.337329 2 H s 52 -0.313396 4 H s - 31 0.193418 2 H s 51 -0.181248 4 H s - - Vector 8 Occ=1.000000D+00 E=-1.625618D-01 - MO Center= -1.6D+00, -1.1D+00, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.307614 1 Li s 102 -0.278536 6 Li s - 123 0.234517 7 Li s 65 0.223835 5 Li s - 6 0.210756 1 Li s 98 -0.206518 6 Li s - 69 0.192324 5 Li s 127 0.191930 7 Li s - - Vector 9 Occ=0.000000D+00 E=-1.468248D-01 - MO Center= -1.2D+00, -8.2D-01, -1.6D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.472373 5 Li s 131 -0.451522 7 Li s - 65 0.325721 5 Li s 69 0.311484 5 Li s - 123 -0.305099 7 Li s 127 -0.278969 7 Li s - 68 -0.183016 5 Li pz 124 0.173481 7 Li px - 17 0.156871 1 Li pz 15 -0.155566 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.324525D-01 - MO Center= 3.8D-01, -6.3D-01, 3.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.746994 1 Li s 102 -0.704485 6 Li s - 69 -0.356131 5 Li s 127 -0.353986 7 Li s - 10 0.321391 1 Li s 6 0.271897 1 Li s - 94 -0.258266 6 Li s 98 -0.253329 6 Li s - 123 -0.162558 7 Li s 99 -0.150512 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.212527D-01 - MO Center= -2.3D-01, -2.2D+00, -3.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.665302 1 Li s 102 0.558741 6 Li s - 98 0.519773 6 Li s 131 -0.521783 7 Li s - 73 -0.508985 5 Li s 100 -0.188899 6 Li py - 71 -0.157866 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169486D-01 - MO Center= 4.0D-01, -7.6D-01, 5.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.439803 6 Li s 131 -0.925494 7 Li s - 73 -0.622287 5 Li s 10 0.399244 1 Li s - 99 0.314213 6 Li px 94 0.284516 6 Li s - 101 0.259595 6 Li pz 14 0.222045 1 Li s - 53 -0.196146 4 H s 103 -0.195382 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.134454D-01 - MO Center= 2.1D-01, -6.8D-01, 1.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.077997 5 Li s 131 -1.944451 7 Li s - 17 0.789467 1 Li pz 15 -0.761760 1 Li px - 33 0.423490 2 H s 53 -0.412625 4 H s - 101 -0.343421 6 Li pz 70 0.325203 5 Li px - 76 0.304376 5 Li pz 130 -0.298840 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.775360D-02 - MO Center= -7.4D-01, -1.6D+00, -6.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.409706 7 Li s 71 0.400510 5 Li py - 129 -0.392699 7 Li py 73 0.352903 5 Li s - 17 0.258500 1 Li pz 15 -0.240163 1 Li px - 125 -0.192517 7 Li py 67 0.182880 5 Li py - 75 0.168363 5 Li py 133 -0.163601 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.803057D-02 - MO Center= 7.0D-01, -9.0D-01, 7.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.233411 1 Li s 102 -2.413878 6 Li s - 100 -0.748559 6 Li py 43 0.621834 3 H s - 150 -0.576044 8 H s 17 0.529390 1 Li pz - 104 -0.518227 6 Li py 15 0.493687 1 Li px - 16 0.416425 1 Li py 131 -0.391915 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.353215D-02 - MO Center= 9.8D-02, -5.9D-01, 8.8D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.204603 5 Li s 131 1.190416 7 Li s - 14 -0.894739 1 Li s 53 -0.582165 4 H s - 33 -0.561461 2 H s 102 -0.556289 6 Li s - 72 0.480653 5 Li pz 98 -0.456049 6 Li s - 128 0.453344 7 Li px 76 0.432061 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.753086D-02 - MO Center= -4.1D-01, -4.8D-01, 5.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.592528 2 H s 14 1.488007 1 Li s - 102 -0.939293 6 Li s 15 0.734154 1 Li px - 131 0.720998 7 Li s 53 -0.706204 4 H s - 127 -0.675249 7 Li s 73 -0.622584 5 Li s - 128 -0.569270 7 Li px 99 0.555239 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.721561D-02 - MO Center= 4.3D-01, -2.9D-01, -6.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.611771 4 H s 14 1.563033 1 Li s - 102 -0.883668 6 Li s 69 -0.829176 5 Li s - 17 0.749081 1 Li pz 73 0.749544 5 Li s - 131 -0.716418 7 Li s 72 -0.603817 5 Li pz - 33 -0.573007 2 H s 101 0.508143 6 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.240562D-02 - MO Center= 1.4D-01, -1.0D+00, -8.5D-03, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.296983 6 Li s 14 -5.245272 1 Li s - 98 -1.256581 6 Li s 131 -1.125370 7 Li s - 73 -1.065599 5 Li s 105 -0.955907 6 Li pz - 103 -0.940239 6 Li px 150 0.682721 8 H s - 10 0.609056 1 Li s 33 0.594188 2 H s - - Vector 20 Occ=0.000000D+00 E=-6.983956D-02 - MO Center= -8.7D-01, -1.7D+00, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.877908 1 Li s 73 -4.034255 5 Li s - 131 -3.697678 7 Li s 33 -1.053622 2 H s - 15 1.022377 1 Li px 53 -1.024129 4 H s - 17 0.955071 1 Li pz 102 0.876433 6 Li s - 43 -0.851230 3 H s 76 -0.773069 5 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.866239D-02 - MO Center= 3.8D-01, -2.0D+00, -2.8D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.139311 6 Li s 14 -0.882178 1 Li s - 10 -0.875539 1 Li s 69 0.807795 5 Li s - 12 -0.743010 1 Li py 127 0.668395 7 Li s - 73 -0.589890 5 Li s 75 0.518095 5 Li py - 150 -0.519449 8 H s 16 -0.504198 1 Li py - - Vector 22 Occ=0.000000D+00 E=-6.693797D-02 - MO Center= -2.5D+00, 5.8D-01, -1.7D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.157848 7 Li s 73 3.948910 5 Li s - 127 1.267855 7 Li s 69 -1.139321 5 Li s - 103 -0.553523 6 Li px 17 0.541990 1 Li pz - 134 0.539965 7 Li pz 105 0.520915 6 Li pz - 74 -0.501714 5 Li px 15 -0.473902 1 Li px - - Vector 23 Occ=0.000000D+00 E=-6.251212D-02 - MO Center= -4.9D-01, -5.7D-01, -9.6D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.217380 7 Li s 105 -1.434845 6 Li pz - 103 1.412671 6 Li px 132 1.168082 7 Li px - 73 -1.101549 5 Li s 74 -1.103223 5 Li px - 14 -0.902379 1 Li s 11 -0.853129 1 Li px - 13 0.837773 1 Li pz 76 -0.808057 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-6.189548D-02 - MO Center= -1.3D+00, 5.0D-01, -8.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.065286 5 Li s 102 -3.627177 6 Li s - 14 -3.137290 1 Li s 131 3.103707 7 Li s - 10 -2.414325 1 Li s 98 -1.613006 6 Li s - 76 1.381304 5 Li pz 134 -1.204912 7 Li pz - 74 -0.961356 5 Li px 132 0.945046 7 Li px - - Vector 25 Occ=0.000000D+00 E=-5.891737D-02 - MO Center= -1.9D+00, -1.9D+00, -1.9D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.206869 6 Li s 73 -3.274771 5 Li s - 131 -2.887002 7 Li s 17 -2.490766 1 Li pz - 15 -2.355245 1 Li px 14 -2.207522 1 Li s - 10 -1.018274 1 Li s 127 0.727597 7 Li s - 69 0.651164 5 Li s 74 0.643650 5 Li px - - Vector 26 Occ=0.000000D+00 E=-5.540341D-02 - MO Center= -6.5D-01, -2.8D+00, -5.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 1.624032 6 Li px 17 1.584606 1 Li pz - 105 -1.356278 6 Li pz 15 -1.286862 1 Li px - 69 -1.075477 5 Li s 127 1.024186 7 Li s - 75 0.774885 5 Li py 74 -0.765577 5 Li px - 102 -0.766799 6 Li s 132 0.756457 7 Li px - - Vector 27 Occ=0.000000D+00 E=-5.369118D-02 - MO Center= 1.6D+00, 5.1D-02, 1.7D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.927240 6 Li s 14 -11.309873 1 Li s - 73 -3.805387 5 Li s 103 -3.696800 6 Li px - 131 -3.687324 7 Li s 105 -3.595061 6 Li pz - 17 -2.470902 1 Li pz 98 2.480109 6 Li s - 10 -2.452388 1 Li s 15 -2.390938 1 Li px - - Vector 28 Occ=0.000000D+00 E=-5.112089D-02 - MO Center= -2.6D-01, -1.6D+00, -2.9D-02, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.778973 1 Li px 17 -6.675385 1 Li pz - 131 5.482280 7 Li s 73 -5.143132 5 Li s - 105 2.689117 6 Li pz 103 -2.440483 6 Li px - 75 1.456378 5 Li py 133 -1.452550 7 Li py - 76 1.429818 5 Li pz 132 -1.406180 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.644860D-02 - MO Center= -2.3D-01, -1.1D+00, -1.9D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.743453 6 Li s 73 -4.831055 5 Li s - 131 -4.630271 7 Li s 14 -2.064210 1 Li s - 98 1.984189 6 Li s 76 -1.910759 5 Li pz - 132 -1.886859 7 Li px 104 -1.836614 6 Li py - 105 -1.647117 6 Li pz 103 -1.609883 6 Li px - - Vector 30 Occ=0.000000D+00 E=-4.276040D-02 - MO Center= -8.6D-01, -9.7D-01, -8.6D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.109825 1 Li s 102 -22.188602 6 Li s - 131 -12.081594 7 Li s 73 -11.432389 5 Li s - 16 6.898310 1 Li py 17 4.321122 1 Li pz - 15 4.057186 1 Li px 103 3.639432 6 Li px - 105 3.621377 6 Li pz 10 3.198147 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.949172D-02 - MO Center= -1.6D-01, -1.3D+00, -1.3D-01, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.428753 1 Li s 17 -2.643724 1 Li pz - 73 -2.388500 5 Li s 74 2.132395 5 Li px - 104 -2.125161 6 Li py 15 -2.086289 1 Li px - 134 1.888410 7 Li pz 98 1.736639 6 Li s - 10 -1.450527 1 Li s 132 1.397496 7 Li px - - Vector 32 Occ=0.000000D+00 E=-3.652456D-02 - MO Center= -8.2D-01, -1.4D+00, -9.4D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 58.732230 1 Li s 102 -34.367528 6 Li s - 73 -14.219049 5 Li s 131 -9.774350 7 Li s - 15 7.204768 1 Li px 103 5.621846 6 Li px - 105 5.241102 6 Li pz 17 5.139700 1 Li pz - 10 3.953232 1 Li s 98 -3.308172 6 Li s - - Vector 33 Occ=0.000000D+00 E=-3.524030D-02 - MO Center= -1.6D-01, -1.9D+00, -2.3D-03, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 56.517053 5 Li s 131 -55.734245 7 Li s - 17 25.716809 1 Li pz 15 -25.134227 1 Li px - 74 -8.871274 5 Li px 134 8.716987 7 Li pz - 76 6.097079 5 Li pz 132 -5.869501 7 Li px - 133 5.209642 7 Li py 75 -5.083735 5 Li py - - Vector 34 Occ=0.000000D+00 E=-3.320146D-02 - MO Center= 5.3D-01, -6.2D-01, 1.1D+00, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -34.792874 7 Li s 73 32.587301 5 Li s - 15 -15.386871 1 Li px 17 15.223391 1 Li pz - 134 7.064476 7 Li pz 74 -6.381319 5 Li px - 132 -4.604347 7 Li px 76 4.302573 5 Li pz - 75 -3.127140 5 Li py 133 3.069888 7 Li py - - Vector 35 Occ=0.000000D+00 E=-3.217769D-02 - MO Center= -1.0D+00, -1.6D+00, -9.5D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.578943 6 Li s 131 -30.343680 7 Li s - 73 -24.580511 5 Li s 14 23.643328 1 Li s - 132 -6.407701 7 Li px 103 -5.758507 6 Li px - 134 5.300717 7 Li pz 76 -5.222997 5 Li pz - 74 4.987020 5 Li px 105 -4.278387 6 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.158078D-02 - MO Center= -7.7D-01, -9.1D-01, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 29.353945 5 Li s 131 -22.592665 7 Li s - 102 -10.502060 6 Li s 17 8.016575 1 Li pz - 105 6.559777 6 Li pz 15 -6.413521 1 Li px - 76 6.290913 5 Li pz 132 -4.713506 7 Li px - 14 3.946411 1 Li s 103 -3.285748 6 Li px - - Vector 37 Occ=0.000000D+00 E=-3.129791D-02 - MO Center= -5.7D-01, -6.2D-01, -9.5D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.083998 5 Li s 131 -14.048978 7 Li s - 14 -10.487041 1 Li s 102 9.036705 6 Li s - 15 -4.535256 1 Li px 103 -3.872437 6 Li px - 17 3.565389 1 Li pz 76 3.187973 5 Li pz - 132 -3.191027 7 Li px 74 -2.080317 5 Li px - - Vector 38 Occ=0.000000D+00 E=-2.591681D-02 - MO Center= 2.3D+00, -1.5D-01, 1.9D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.595075 1 Li s 102 -13.717104 6 Li s - 131 -7.574523 7 Li s 10 -7.104148 1 Li s - 73 -7.082510 5 Li s 98 6.546813 6 Li s - 103 3.529648 6 Li px 17 3.248987 1 Li pz - 105 3.193411 6 Li pz 15 2.770095 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.343324D-02 - MO Center= -4.6D-01, -1.2D+00, -6.7D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.753200 1 Li s 131 -22.408117 7 Li s - 73 -22.129333 5 Li s 102 7.905902 6 Li s - 16 5.291215 1 Li py 74 4.439121 5 Li px - 76 -4.443921 5 Li pz 132 -4.459067 7 Li px - 134 4.414039 7 Li pz 33 4.264500 2 H s - - Vector 40 Occ=0.000000D+00 E=-1.644049D-02 - MO Center= -5.6D-01, 3.4D-01, -4.1D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.597139 7 Li s 73 11.033459 5 Li s - 69 -6.477236 5 Li s 127 6.473446 7 Li s - 17 4.668276 1 Li pz 13 -4.528852 1 Li pz - 11 4.410951 1 Li px 15 -4.352308 1 Li px - 134 2.572546 7 Li pz 130 -2.451601 7 Li pz - - Vector 41 Occ=0.000000D+00 E=-1.044767D-02 - MO Center= 7.1D-01, 7.9D-01, 7.6D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.895683 6 Li s 14 -6.095156 1 Li s - 98 5.389850 6 Li s 10 -5.312682 1 Li s - 131 -4.431969 7 Li s 73 -4.004688 5 Li s - 105 -2.882354 6 Li pz 103 -2.796045 6 Li px - 13 -1.714616 1 Li pz 150 -1.562981 8 H s - - Vector 42 Occ=0.000000D+00 E= 2.581585D-03 - MO Center= 1.0D-01, -1.5D+00, -1.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.653978 1 Li s 131 -6.983966 7 Li s - 98 -3.939369 6 Li s 73 -2.691016 5 Li s - 17 2.281335 1 Li pz 132 -1.878391 7 Li px - 53 1.718193 4 H s 127 1.713377 7 Li s - 76 -1.568907 5 Li pz 128 1.251601 7 Li px - - Vector 43 Occ=0.000000D+00 E= 6.897182D-03 - MO Center= -3.9D-01, -2.2D+00, -2.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.001524 5 Li s 131 -18.814069 7 Li s - 15 -11.579270 1 Li px 17 11.116623 1 Li pz - 33 -3.763666 2 H s 14 -3.580339 1 Li s - 74 -3.541612 5 Li px 53 3.446555 4 H s - 134 3.048968 7 Li pz 127 3.009477 7 Li s - - Vector 44 Occ=0.000000D+00 E= 7.410818D-03 - MO Center= 3.1D-01, -4.7D-01, 2.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.765302 6 Li s 131 -8.941074 7 Li s - 73 -5.011850 5 Li s 14 -3.985758 1 Li s - 69 -3.640420 5 Li s 103 -3.338851 6 Li px - 105 -3.258348 6 Li pz 127 -3.085517 7 Li s - 15 -2.508571 1 Li px 53 2.464909 4 H s - - Vector 45 Occ=0.000000D+00 E= 1.138580D-02 - MO Center= 2.3D-01, 4.1D-01, 2.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.219886 6 Li s 14 -20.519737 1 Li s - 98 -5.740467 6 Li s 103 -5.263371 6 Li px - 105 -5.034099 6 Li pz 73 -3.135093 5 Li s - 131 -3.096237 7 Li s 53 3.003745 4 H s - 33 2.902625 2 H s 17 -2.752998 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.357890D-02 - MO Center= -8.5D-01, -2.7D+00, -9.2D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.299839 1 Li s 131 -4.273041 7 Li s - 102 -4.227912 6 Li s 73 3.177519 5 Li s - 105 3.098401 6 Li pz 33 -2.965831 2 H s - 53 2.806056 4 H s 15 1.987345 1 Li px - 11 -1.908215 1 Li px 103 -1.639728 6 Li px - - Vector 47 Occ=0.000000D+00 E= 1.640296D-02 - MO Center= -6.5D-01, -7.7D-01, -6.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.378160 1 Li s 131 -14.130674 7 Li s - 102 -13.162023 6 Li s 73 -12.198444 5 Li s - 10 -5.976383 1 Li s 17 5.486632 1 Li pz - 16 4.203374 1 Li py 15 3.870447 1 Li px - 76 -3.160670 5 Li pz 132 -3.079181 7 Li px - - Vector 48 Occ=0.000000D+00 E= 1.843055D-02 - MO Center= -3.7D-01, -1.3D+00, -2.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.602804 5 Li s 53 6.413685 4 H s - 33 -5.995734 2 H s 131 -5.432111 7 Li s - 69 -3.525345 5 Li s 127 3.276943 7 Li s - 15 -1.701465 1 Li px 17 1.454135 1 Li pz - 76 1.391039 5 Li pz 14 -1.278556 1 Li s - - Vector 49 Occ=0.000000D+00 E= 2.577296D-02 - MO Center= -1.3D-01, -1.7D+00, -7.0D-02, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.348229 6 Li s 14 -16.903246 1 Li s - 98 -8.533210 6 Li s 73 -7.057276 5 Li s - 131 -6.971241 7 Li s 10 6.373645 1 Li s - 103 -4.574418 6 Li px 105 -4.579948 6 Li pz - 15 -3.410200 1 Li px 17 -3.321422 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.916754D-02 - MO Center= -7.2D-01, -8.4D-01, -4.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.802776 5 Li s 131 -5.708595 7 Li s - 17 3.906023 1 Li pz 15 -3.838217 1 Li px - 74 -2.354239 5 Li px 134 2.184063 7 Li pz - 99 -1.833386 6 Li px 101 1.747602 6 Li pz - 103 1.671677 6 Li px 105 -1.600730 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.002462D-02 - MO Center= -3.6D-01, -6.7D-01, -3.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.030957 1 Li s 98 3.917517 6 Li s - 131 -3.431436 7 Li s 73 -3.034537 5 Li s - 69 -1.776505 5 Li s 100 1.548587 6 Li py - 127 -1.532317 7 Li s 72 -1.452370 5 Li pz - 128 -1.384461 7 Li px 10 -1.217025 1 Li s - - Vector 52 Occ=0.000000D+00 E= 4.033430D-02 - MO Center= -4.5D-01, -8.6D-01, -7.5D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.022890 5 Li s 131 -36.436675 7 Li s - 15 -14.849877 1 Li px 17 14.516866 1 Li pz - 76 5.538825 5 Li pz 69 -5.474065 5 Li s - 74 -5.375621 5 Li px 127 5.288158 7 Li s - 132 -5.093638 7 Li px 134 4.907535 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.151942D-02 - MO Center= -9.8D-01, -2.5D+00, -5.5D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.978052 1 Li s 131 -16.085318 7 Li s - 102 -7.965967 6 Li s 73 -7.653101 5 Li s - 17 3.417868 1 Li pz 10 -3.370577 1 Li s - 134 3.088222 7 Li pz 132 -2.549372 7 Li px - 98 -2.466851 6 Li s 127 2.330642 7 Li s - - Vector 54 Occ=0.000000D+00 E= 4.599351D-02 - MO Center= -1.3D+00, -8.6D-01, -1.3D+00, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.394662 1 Li s 73 -14.056773 5 Li s - 131 -13.329611 7 Li s 102 7.424468 6 Li s - 10 -6.973835 1 Li s 98 -4.287336 6 Li s - 69 3.662937 5 Li s 127 3.469674 7 Li s - 16 3.353687 1 Li py 74 3.095609 5 Li px - - Vector 55 Occ=0.000000D+00 E= 5.474483D-02 - MO Center= 1.1D-01, -1.0D+00, -1.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.288124 2 H s 53 -5.309842 4 H s - 69 3.502279 5 Li s 127 -2.905716 7 Li s - 73 -2.226227 5 Li s 72 1.750952 5 Li pz - 128 -1.564837 7 Li px 52 1.353430 4 H s - 32 -1.281945 2 H s 76 -1.285173 5 Li pz - - Vector 56 Occ=0.000000D+00 E= 5.638815D-02 - MO Center= 1.8D-01, -1.5D+00, 2.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.258085 2 H s 53 8.903520 4 H s - 98 -7.578540 6 Li s 14 -7.089537 1 Li s - 73 5.567703 5 Li s 10 5.347058 1 Li s - 131 5.283245 7 Li s 69 -4.232680 5 Li s - 127 -4.016917 7 Li s 102 -3.675843 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.602618D-02 - MO Center= -6.7D-01, -1.4D+00, -1.0D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.381242 5 Li s 127 6.503776 7 Li s - 131 -5.526943 7 Li s 11 5.186872 1 Li px - 102 -4.638594 6 Li s 33 -4.600679 2 H s - 69 -3.795331 5 Li s 53 -3.477681 4 H s - 17 3.350859 1 Li pz 15 -3.332016 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.664489D-02 - MO Center= 4.6D-01, 2.1D+00, 1.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.373879 6 Li s 131 -7.469736 7 Li s - 53 4.230158 4 H s 69 -4.139270 5 Li s - 150 -3.958178 8 H s 33 3.818213 2 H s - 73 -3.780130 5 Li s 43 3.493187 3 H s - 105 -2.361831 6 Li pz 103 -2.333674 6 Li px - - Vector 59 Occ=0.000000D+00 E= 7.727024D-02 - MO Center= -1.0D+00, -1.1D+00, -2.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.426330 1 Li s 53 -5.726908 4 H s - 33 -5.023539 2 H s 131 4.340309 7 Li s - 13 4.122675 1 Li pz 69 3.545789 5 Li s - 73 -3.026378 5 Li s 17 -2.214831 1 Li pz - 127 -2.034263 7 Li s 130 1.458244 7 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.471557D-02 - MO Center= 1.8D-01, 2.8D-01, 2.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.508342 1 Li s 102 -5.099558 6 Li s - 98 -4.567729 6 Li s 10 3.291949 1 Li s - 150 2.536665 8 H s 43 -2.471180 3 H s - 99 1.756028 6 Li px 32 -1.680190 2 H s - 101 1.654039 6 Li pz 52 -1.601778 4 H s - - Vector 61 Occ=0.000000D+00 E= 1.008371D-01 - MO Center= -4.7D-01, -1.0D+00, -5.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.351572 4 H s 33 2.172001 2 H s - 131 -1.909665 7 Li s 73 1.430181 5 Li s - 52 0.972247 4 H s 32 -0.930465 2 H s - 13 -0.838851 1 Li pz 11 0.738481 1 Li px - 15 -0.585537 1 Li px 17 0.582135 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.240356D-01 - MO Center= -1.6D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.901715 2 H s 53 3.459814 4 H s - 14 2.677943 1 Li s 10 -2.222001 1 Li s - 94 -1.358648 6 Li s 13 -1.080516 1 Li pz - 69 -0.952528 5 Li s 95 0.956644 6 Li px - 102 -0.955530 6 Li s 131 -0.939361 7 Li s - - Vector 63 Occ=0.000000D+00 E= 1.261565D-01 - MO Center= -8.1D-01, -1.2D+00, -7.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.781921 5 Li s 131 -4.700248 7 Li s - 127 3.421059 7 Li s 69 -3.317414 5 Li s - 33 -2.848776 2 H s 11 2.433640 1 Li px - 13 -2.298083 1 Li pz 17 2.301212 1 Li pz - 15 -2.288404 1 Li px 53 2.221730 4 H s - - Vector 64 Occ=0.000000D+00 E= 1.334734D-01 - MO Center= -2.2D-01, -1.3D+00, 7.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.455567 4 H s 33 -5.424577 2 H s - 73 1.377975 5 Li s 131 -1.370800 7 Li s - 11 -1.078318 1 Li px 65 -1.063403 5 Li s - 97 1.041508 6 Li pz 68 -1.024976 5 Li pz - 13 0.920236 1 Li pz 95 -0.912546 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.411069D-01 - MO Center= -3.6D-01, -1.2D+00, -6.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.308344 2 H s 14 1.939387 1 Li s - 98 -1.453073 6 Li s 53 1.072603 4 H s - 102 -0.990350 6 Li s 127 -0.891438 7 Li s - 7 -0.828708 1 Li px 9 -0.781767 1 Li pz - 6 -0.747404 1 Li s 69 -0.678751 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.584551D-01 - MO Center= -6.7D-01, -1.0D+00, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 2.851418 6 Li s 10 -2.511648 1 Li s - 53 -2.507941 4 H s 33 -2.422251 2 H s - 102 1.230041 6 Li s 84 -1.056336 5 Li dxy - 145 -1.059657 7 Li dyz 73 -1.051031 5 Li s - 69 0.967853 5 Li s 131 -0.901232 7 Li s - - Vector 67 Occ=0.000000D+00 E= 1.810194D-01 - MO Center= -2.4D-01, -1.1D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.047461 6 Li s 14 -1.741431 1 Li s - 53 1.212413 4 H s 142 -1.174841 7 Li dxy - 113 -1.035225 6 Li dxy 10 0.768888 1 Li s - 116 0.725690 6 Li dyz 84 0.708280 5 Li dxy - 13 0.697099 1 Li pz 52 0.693677 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.826972D-01 - MO Center= -8.2D-02, -9.3D-01, -5.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.476276 6 Li s 14 -4.669728 1 Li s - 10 2.200911 1 Li s 98 -1.889274 6 Li s - 33 1.319862 2 H s 87 -1.127938 5 Li dyz - 105 -0.998666 6 Li pz 103 -0.903476 6 Li px - 15 -0.883204 1 Li px 6 -0.837420 1 Li s - - Vector 69 Occ=0.000000D+00 E= 2.078492D-01 - MO Center= 2.0D-02, -1.3D+00, -1.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.536172 2 H s 53 3.296697 4 H s - 69 -3.200848 5 Li s 127 -3.051380 7 Li s - 10 2.241728 1 Li s 14 2.094667 1 Li s - 94 -1.739496 6 Li s 73 -1.674017 5 Li s - 102 1.499288 6 Li s 131 -1.340115 7 Li s - - Vector 70 Occ=0.000000D+00 E= 2.237010D-01 - MO Center= 2.4D-01, -1.1D+00, 3.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.028303 1 Li s 98 -3.897262 6 Li s - 73 -2.854478 5 Li s 131 -2.733564 7 Li s - 127 1.448725 7 Li s 69 1.114623 5 Li s - 115 1.106038 6 Li dyy 99 1.054113 6 Li px - 101 0.956354 6 Li pz 128 0.874410 7 Li px - - Vector 71 Occ=0.000000D+00 E= 2.264893D-01 - MO Center= -1.4D-02, -1.4D+00, -5.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.697797 4 H s 98 -8.238536 6 Li s - 33 7.623757 2 H s 131 -2.606187 7 Li s - 6 -2.436235 1 Li s 94 -2.060234 6 Li s - 101 1.898677 6 Li pz 14 1.861794 1 Li s - 102 1.867125 6 Li s 65 -1.835711 5 Li s - - Vector 72 Occ=0.000000D+00 E= 2.300364D-01 - MO Center= -7.6D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.749112 2 H s 73 -3.902115 5 Li s - 131 3.653573 7 Li s 17 -2.426621 1 Li pz - 15 2.229617 1 Li px 98 -1.993058 6 Li s - 99 1.239708 6 Li px 9 -1.219009 1 Li pz - 53 -0.994052 4 H s 84 -0.986976 5 Li dxy - - Vector 73 Occ=0.000000D+00 E= 2.449195D-01 - MO Center= -8.7D-02, -1.2D+00, -1.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.542415 2 H s 53 -3.608194 4 H s - 32 2.559199 2 H s 69 2.356704 5 Li s - 127 -2.335246 7 Li s 52 -2.213654 4 H s - 95 1.455937 6 Li px 124 -1.384670 7 Li px - 73 -1.343661 5 Li s 68 1.246074 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.515818D-01 - MO Center= -9.0D-01, -1.4D+00, -7.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.889962 2 H s 52 -1.500133 4 H s - 29 -1.260326 1 Li dzz 24 1.234629 1 Li dxx - 73 -0.985335 5 Li s 95 0.679121 6 Li px - 15 0.648917 1 Li px 128 0.640924 7 Li px - 146 -0.632082 7 Li dzz 127 0.628875 7 Li s - - Vector 75 Occ=0.000000D+00 E= 2.605692D-01 - MO Center= -1.6D-01, -1.4D+00, -1.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.097354 1 Li s 102 -4.786039 6 Li s - 113 1.330521 6 Li dxy 116 1.331400 6 Li dyz - 52 1.279323 4 H s 25 1.133732 1 Li dxy - 28 1.109711 1 Li dyz 32 1.014896 2 H s - 27 0.990280 1 Li dyy 6 -0.827595 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.879511D-01 - MO Center= 7.0D-01, -9.5D-01, 5.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.268992 6 Li s 14 -7.128371 1 Li s - 94 -6.212241 6 Li s 95 4.568529 6 Li px - 97 4.465426 6 Li pz 52 3.355333 4 H s - 32 3.013977 2 H s 7 2.993203 1 Li px - 53 3.003008 4 H s 9 2.924634 1 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.934637D-01 - MO Center= -4.7D-01, -1.2D+00, -7.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.360521 1 Li s 102 -7.463616 6 Li s - 10 -6.505077 1 Li s 131 -4.787588 7 Li s - 53 4.178355 4 H s 6 -3.900036 1 Li s - 52 3.823435 4 H s 73 -3.367540 5 Li s - 9 -3.113622 1 Li pz 7 -3.055958 1 Li px - - Vector 78 Occ=0.000000D+00 E= 3.057100D-01 - MO Center= -2.6D-01, -1.3D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.927959 2 H s 73 -6.093613 5 Li s - 32 5.882789 2 H s 53 -5.856915 4 H s - 52 -5.107507 4 H s 131 4.234061 7 Li s - 97 -3.315459 6 Li pz 124 -3.254477 7 Li px - 68 3.097421 5 Li pz 95 3.073359 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.229959D-01 - MO Center= -8.0D-01, -1.2D+00, -8.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.748101 5 Li s 131 -3.498964 7 Li s - 15 -1.720975 1 Li px 17 1.704796 1 Li pz - 9 -1.677176 1 Li pz 28 -1.597754 1 Li dyz - 25 1.588500 1 Li dxy 69 -1.569985 5 Li s - 7 1.537511 1 Li px 32 1.515468 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.441669D-01 - MO Center= -7.1D-01, -8.4D-01, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.570173 1 Li s 131 -5.736839 7 Li s - 73 -5.609315 5 Li s 10 -4.473221 1 Li s - 123 3.143135 7 Li s 65 3.062353 5 Li s - 127 2.993131 7 Li s 69 2.810718 5 Li s - 6 -2.403870 1 Li s 33 -2.231549 2 H s - - Vector 81 Occ=0.000000D+00 E= 3.506766D-01 - MO Center= 2.8D-01, 2.4D+00, 2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.049024 6 Li s 14 -4.781002 1 Li s - 73 -2.869576 5 Li s 131 -2.810697 7 Li s - 98 -2.645364 6 Li s 53 2.256150 4 H s - 33 2.115620 2 H s 103 -1.870446 6 Li px - 105 -1.859759 6 Li pz 97 1.779745 6 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.618334D-01 - MO Center= -4.6D-01, -6.1D-01, -5.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.214895 4 H s 33 1.801268 2 H s - 6 1.769233 1 Li s 10 1.525481 1 Li s - 14 -1.294735 1 Li s 131 1.219399 7 Li s - 65 1.183773 5 Li s 123 1.059498 7 Li s - 27 -1.015101 1 Li dyy 98 -0.887351 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.793401D-01 - MO Center= 1.7D-03, -8.1D-01, -7.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.516946 5 Li s 131 -10.782380 7 Li s - 15 -4.326636 1 Li px 17 4.069714 1 Li pz - 65 -2.967575 5 Li s 123 2.948262 7 Li s - 33 2.885649 2 H s 53 -2.661995 4 H s - 14 -2.087587 1 Li s 76 1.965634 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.821999D-01 - MO Center= -7.1D-01, -1.2D+00, 2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.575014 1 Li s 131 -6.539248 7 Li s - 94 -2.797261 6 Li s 73 -1.975174 5 Li s - 98 -1.955822 6 Li s 117 1.549761 6 Li dzz - 115 1.472151 6 Li dyy 123 1.471756 7 Li s - 112 1.357144 6 Li dxx 17 1.308269 1 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.891503D-01 - MO Center= -3.4D-01, -1.0D+00, 2.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.813590 7 Li s 53 2.628801 4 H s - 73 -1.628643 5 Li s 33 -1.395308 2 H s - 102 -1.304343 6 Li s 15 1.025018 1 Li px - 117 -0.923395 6 Li dzz 88 -0.795574 5 Li dzz - 17 -0.669389 1 Li pz 99 -0.642233 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.912986D-01 - MO Center= 5.0D-02, -1.1D+00, -8.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.802393 6 Li s 14 -3.317375 1 Li s - 33 -2.646602 2 H s 73 -1.966001 5 Li s - 94 -1.687298 6 Li s 53 -1.532300 4 H s - 115 1.405099 6 Li dyy 112 1.357595 6 Li dxx - 17 -1.312952 1 Li pz 66 1.159846 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.931934D-01 - MO Center= 3.9D-01, -1.2D-01, 2.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.939976 1 Li s 73 -1.411037 5 Li s - 131 -1.255823 7 Li s 53 1.149245 4 H s - 98 -1.143681 6 Li s 94 -1.107081 6 Li s - 96 1.021918 6 Li py 102 0.963985 6 Li s - 92 -0.849572 6 Li py 52 -0.707348 4 H s - - Vector 88 Occ=0.000000D+00 E= 3.995091D-01 - MO Center= -4.5D-01, -7.1D-01, -3.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.948866 7 Li pz 95 0.859164 6 Li px - 14 -0.820840 1 Li s 67 0.797879 5 Li py - 32 0.752557 2 H s 63 -0.674361 5 Li py - 73 0.674398 5 Li s 125 -0.672704 7 Li py - 66 -0.666418 5 Li px 97 -0.661944 6 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.050491D-01 - MO Center= -1.9D-01, -1.2D+00, -1.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.093869 6 Li s 14 -2.654670 1 Li s - 33 2.478015 2 H s 53 2.391590 4 H s - 98 -1.727365 6 Li s 97 1.623832 6 Li pz - 95 1.494139 6 Li px 6 1.474936 1 Li s - 26 1.379493 1 Li dxz 7 1.352177 1 Li px - - Vector 90 Occ=0.000000D+00 E= 4.227060D-01 - MO Center= -9.3D-01, -1.2D+00, -2.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 2.337850 6 Li pz 53 2.247390 4 H s - 73 2.208489 5 Li s 52 2.184031 4 H s - 33 -1.783407 2 H s 7 1.771342 1 Li px - 32 -1.671586 2 H s 126 -1.484809 7 Li pz - 131 -1.403585 7 Li s 66 1.355026 5 Li px - - Vector 91 Occ=0.000000D+00 E= 4.266469D-01 - MO Center= 3.5D-01, -1.3D+00, -5.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.198372 1 Li dxz 95 3.112893 6 Li px - 9 2.637125 1 Li pz 102 -2.342779 6 Li s - 112 -2.309725 6 Li dxx 114 -2.237967 6 Li dxz - 131 2.059113 7 Li s 7 1.993116 1 Li px - 97 1.966820 6 Li pz 6 1.945099 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.431280D-01 - MO Center= -8.8D-01, -1.7D+00, -8.9D-01, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.761003 1 Li s 26 1.860948 1 Li dxz - 53 -1.798498 4 H s 33 -1.709104 2 H s - 8 -1.668578 1 Li py 9 1.271221 1 Li pz - 4 1.171889 1 Li py 12 1.151599 1 Li py - 32 -1.098892 2 H s 131 -1.029634 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.588847D-01 - MO Center= 6.5D-01, 3.8D+00, 6.7D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.298129 5 Li s 131 -1.252326 7 Li s - 9 0.438646 1 Li pz 154 -0.406987 8 H px - 17 0.400613 1 Li pz 47 -0.401372 3 H px - 156 0.401881 8 H pz 15 -0.398462 1 Li px - 49 0.395153 3 H pz 53 -0.392757 4 H s - - Vector 94 Occ=0.000000D+00 E= 4.642986D-01 - MO Center= -4.7D-01, -1.4D+00, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.411558 2 H s 53 5.192180 4 H s - 32 4.864286 2 H s 52 4.446027 4 H s - 98 -3.979726 6 Li s 68 -3.331167 5 Li pz - 124 -3.063364 7 Li px 26 -3.005226 1 Li dxz - 88 -2.878328 5 Li dzz 141 -2.634468 7 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.727272D-01 - MO Center= -5.8D-01, -1.6D+00, -6.8D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 5.784311 4 H s 32 -5.103760 2 H s - 7 -4.681674 1 Li px 9 4.152418 1 Li pz - 131 -3.405241 7 Li s 73 3.307515 5 Li s - 11 2.548471 1 Li px 13 -2.437451 1 Li pz - 127 2.265579 7 Li s 69 -2.254173 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.801434D-01 - MO Center= -5.7D-01, -9.4D-01, -4.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 4.065711 1 Li dzz 24 4.016893 1 Li dxx - 32 -3.115140 2 H s 52 -2.652438 4 H s - 6 -2.619441 1 Li s 98 2.530037 6 Li s - 9 2.478586 1 Li pz 7 2.239190 1 Li px - 10 -2.173674 1 Li s 27 2.152496 1 Li dyy - - Vector 97 Occ=0.000000D+00 E= 5.060623D-01 - MO Center= 4.9D-01, 2.8D+00, 4.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.725424 6 Li s 98 -3.486125 6 Li s - 73 -2.229083 5 Li s 53 2.111253 4 H s - 33 2.010811 2 H s 131 -2.005860 7 Li s - 97 1.871441 6 Li pz 149 1.824618 8 H s - 29 1.776681 1 Li dzz 24 1.734817 1 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782160D+00 - MO Center= 1.5D+00, -9.1D-01, -3.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586823 5 Li s 61 0.437487 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782140D+00 - MO Center= -3.0D+00, -9.1D-01, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586844 7 Li s 119 0.437452 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771913D+00 - MO Center= 1.0D+00, -1.1D+00, 1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587242 6 Li s 90 0.435196 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.749794D+00 - MO Center= -1.0D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587353 1 Li s 2 0.433285 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.455524D-01 - MO Center= 7.2D-01, 4.1D+00, 7.4D-01, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247138 3 H s 148 0.247128 8 H s - 42 0.193223 3 H s 149 0.186727 8 H s - 40 0.181281 3 H s 147 0.181016 8 H s - 102 0.152210 6 Li s - - Vector 6 Occ=1.000000D+00 E=-2.907576D-01 - MO Center= 1.0D-01, -1.4D+00, -9.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.319395 4 H s 32 0.292862 2 H s - 94 0.179077 6 Li s 51 0.176401 4 H s - 6 0.173296 1 Li s 31 0.161416 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.633318D-01 - MO Center= -6.2D-02, -1.4D+00, 7.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.352267 2 H s 52 -0.327665 4 H s - 31 0.194448 2 H s 51 -0.182214 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.589565D-01 - MO Center= 4.4D-02, -6.9D-01, -2.1D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.540010 5 Li s 65 0.490635 5 Li s - 127 0.359625 7 Li s 123 0.326814 7 Li s - 53 -0.243664 4 H s 73 0.238223 5 Li s - 102 -0.232244 6 Li s 68 -0.220337 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.554578D-01 - MO Center= -2.0D+00, -6.6D-01, 1.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.628979 7 Li s 73 0.572263 5 Li s - 127 -0.498512 7 Li s 123 -0.488099 7 Li s - 69 0.334499 5 Li s 65 0.327282 5 Li s - 33 0.270345 2 H s 124 0.241358 7 Li px - 15 -0.237838 1 Li px 17 0.224319 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.458067D-01 - MO Center= 1.8D+00, -9.3D-01, 1.6D+00, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.655471 6 Li s 102 0.414367 6 Li s - 94 0.332076 6 Li s 14 -0.279301 1 Li s - 6 -0.197142 1 Li s 10 -0.188083 1 Li s - 99 0.171322 6 Li px 101 0.150000 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.272520D-01 - MO Center= -4.7D-01, -2.4D+00, -6.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.860357 1 Li s 10 0.631653 1 Li s - 102 -0.324769 6 Li s 33 -0.271679 2 H s - 53 -0.262809 4 H s 98 0.244442 6 Li s - 131 -0.228479 7 Li s 73 -0.222453 5 Li s - 100 -0.179911 6 Li py 71 -0.166567 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.200281D-01 - MO Center= -6.5D-01, -7.7D-01, -8.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.628555 1 Li s 10 0.604968 1 Li s - 131 -0.302720 7 Li s 73 -0.294084 5 Li s - 100 0.229781 6 Li py 70 -0.211738 5 Li px - 130 -0.187882 7 Li pz 53 -0.161659 4 H s - 6 0.152312 1 Li s 101 0.152539 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.089194D-01 - MO Center= -5.4D-02, -7.7D-01, -6.2D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.937676 7 Li s 73 0.902669 5 Li s - 53 -0.673859 4 H s 33 0.630763 2 H s - 17 0.440198 1 Li pz 15 -0.418406 1 Li px - 101 -0.406315 6 Li pz 99 0.391189 6 Li px - 72 0.216181 5 Li pz 70 0.212433 5 Li px - - Vector 14 Occ=0.000000D+00 E=-1.025703D-01 - MO Center= -4.8D-01, -1.4D+00, -4.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.434406 5 Li py 129 -0.424137 7 Li py - 73 -0.260154 5 Li s 131 0.229060 7 Li s - 70 -0.221196 5 Li px 130 0.219459 7 Li pz - 99 -0.216554 6 Li px 101 0.206061 6 Li pz - 125 -0.153388 7 Li py 67 0.151779 5 Li py - - Vector 15 Occ=0.000000D+00 E=-9.201876D-02 - MO Center= 6.2D-01, -6.4D-01, 6.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.715835 6 Li s 14 1.587382 1 Li s - 100 -0.920303 6 Li py 43 0.897707 3 H s - 150 -0.773326 8 H s 98 0.571792 6 Li s - 33 -0.475341 2 H s 53 -0.437748 4 H s - 12 0.311922 1 Li py 17 0.298702 1 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.866638D-02 - MO Center= -1.3D-01, -5.8D-01, -2.8D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.034059 6 Li s 14 -1.570630 1 Li s - 33 -0.894462 2 H s 53 -0.861234 4 H s - 69 0.564282 5 Li s 72 0.544716 5 Li pz - 127 0.544597 7 Li s 128 0.527830 7 Li px - 103 -0.466736 6 Li px 105 -0.435927 6 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.593695D-02 - MO Center= 4.2D-01, -1.0D+00, 3.7D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.291273 5 Li s 53 -1.261628 4 H s - 33 1.246912 2 H s 131 -1.077179 7 Li s - 101 -0.853804 6 Li pz 99 0.825509 6 Li px - 70 -0.474303 5 Li px 130 0.447598 7 Li pz - 74 -0.371275 5 Li px 76 0.349081 5 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.370634D-02 - MO Center= 3.1D-01, -1.2D-01, 3.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.459156 6 Li s 73 -2.530019 5 Li s - 131 -2.380275 7 Li s 150 1.068833 8 H s - 43 -0.965619 3 H s 69 -0.720781 5 Li s - 105 -0.714693 6 Li pz 103 -0.696795 6 Li px - 76 -0.680976 5 Li pz 14 0.669252 1 Li s - - Vector 19 Occ=0.000000D+00 E=-6.992281D-02 - MO Center= 1.7D+00, -3.3D-01, 1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.050848 1 Li s 102 -6.930807 6 Li s - 15 1.049452 1 Li px 150 -1.004203 8 H s - 17 0.923780 1 Li pz 43 0.892382 3 H s - 105 0.804311 6 Li pz 103 0.795863 6 Li px - 33 -0.700446 2 H s 53 -0.664911 4 H s - - Vector 20 Occ=0.000000D+00 E=-6.752331D-02 - MO Center= -9.2D-01, -4.2D-01, -8.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.977884 1 Li s 102 -1.657894 6 Li s - 98 -1.067301 6 Li s 17 1.004608 1 Li pz - 15 0.928187 1 Li px 13 0.650089 1 Li pz - 43 0.588031 3 H s 11 0.576938 1 Li px - 104 0.524924 6 Li py 71 -0.512303 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.297081D-02 - MO Center= 1.9D-01, -7.9D-01, 3.9D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.311256 1 Li s 73 -3.683393 5 Li s - 131 -3.499920 7 Li s 102 3.082751 6 Li s - 98 2.035597 6 Li s 33 -1.530630 2 H s - 53 -1.532548 4 H s 43 -1.426311 3 H s - 150 1.044692 8 H s 76 -0.834583 5 Li pz - - Vector 22 Occ=0.000000D+00 E=-5.779626D-02 - MO Center= 5.4D-01, -3.6D-02, 3.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.188657 5 Li s 131 -3.065527 7 Li s - 105 1.656986 6 Li pz 103 -1.488922 6 Li px - 101 1.244715 6 Li pz 76 1.228068 5 Li pz - 132 -1.219618 7 Li px 99 -1.186687 6 Li px - 128 -0.804690 7 Li px 17 -0.793192 1 Li pz - - Vector 23 Occ=0.000000D+00 E=-5.400309D-02 - MO Center= -1.2D+00, -1.2D+00, -1.4D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.644141 7 Li s 102 -1.348993 6 Li s - 73 1.078331 5 Li s 98 0.840747 6 Li s - 15 -0.627829 1 Li px 17 -0.566741 1 Li pz - 10 0.540338 1 Li s 14 -0.528318 1 Li s - 103 0.511635 6 Li px 69 -0.473296 5 Li s - - Vector 24 Occ=0.000000D+00 E=-5.027462D-02 - MO Center= 2.2D+00, -9.7D-02, 2.0D+00, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.711225 6 Li s 14 -13.306906 1 Li s - 10 -3.500156 1 Li s 103 -3.493884 6 Li px - 105 -3.215045 6 Li pz 98 2.906792 6 Li s - 17 -2.034639 1 Li pz 15 -1.972655 1 Li px - 43 -1.948747 3 H s 150 1.949906 8 H s - - Vector 25 Occ=0.000000D+00 E=-4.938403D-02 - MO Center= -1.7D+00, -2.6D-01, -1.5D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.690955 5 Li s 131 -3.096391 7 Li s - 76 1.611015 5 Li pz 132 -1.452763 7 Li px - 69 1.074735 5 Li s 105 1.075872 6 Li pz - 103 -1.056202 6 Li px 127 -1.019894 7 Li s - 72 0.917757 5 Li pz 128 -0.883936 7 Li px - - Vector 26 Occ=0.000000D+00 E=-4.751605D-02 - MO Center= -1.2D+00, -2.1D+00, -1.6D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.365292 1 Li s 131 -3.852745 7 Li s - 73 -3.685366 5 Li s 10 2.249184 1 Li s - 16 1.373871 1 Li py 74 1.275768 5 Li px - 134 1.267439 7 Li pz 33 -0.915206 2 H s - 102 0.900444 6 Li s 53 -0.889386 4 H s - - Vector 27 Occ=0.000000D+00 E=-4.587365D-02 - MO Center= -8.4D-01, -2.3D+00, -4.9D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.672884 7 Li s 73 3.635128 5 Li s - 105 1.684517 6 Li pz 103 -1.253711 6 Li px - 102 -1.232708 6 Li s 14 1.218101 1 Li s - 75 -0.948909 5 Li py 133 0.876470 7 Li py - 127 -0.805033 7 Li s 69 0.753052 5 Li s - - Vector 28 Occ=0.000000D+00 E=-4.267327D-02 - MO Center= 3.4D-01, -1.1D+00, 5.6D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.080785 7 Li s 103 1.988552 6 Li px - 105 -1.971154 6 Li pz 17 1.698287 1 Li pz - 15 -1.687799 1 Li px 73 -1.661384 5 Li s - 132 1.156541 7 Li px 76 -1.061306 5 Li pz - 75 -0.957811 5 Li py 133 0.952437 7 Li py - - Vector 29 Occ=0.000000D+00 E=-3.708992D-02 - MO Center= -1.2D+00, -1.6D+00, -1.1D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.249160 6 Li s 131 -8.074682 7 Li s - 73 -7.201831 5 Li s 14 5.334792 1 Li s - 16 2.566435 1 Li py 132 -2.199368 7 Li px - 76 -2.154114 5 Li pz 104 -1.798322 6 Li py - 105 -1.484733 6 Li pz 103 -1.357746 6 Li px - - Vector 30 Occ=0.000000D+00 E=-3.668534D-02 - MO Center= 1.7D-01, -3.8D-01, 2.4D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.657629 1 Li s 102 -18.218861 6 Li s - 131 -10.735994 7 Li s 73 -10.512380 5 Li s - 16 5.321481 1 Li py 17 3.713157 1 Li pz - 15 3.543296 1 Li px 10 3.432279 1 Li s - 103 3.355747 6 Li px 105 3.202575 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.295091D-02 - MO Center= -5.2D-01, -1.5D+00, -3.9D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.360723 1 Li s 102 -17.197923 6 Li s - 73 -11.563691 5 Li s 131 -11.164542 7 Li s - 15 5.589658 1 Li px 17 5.251211 1 Li pz - 10 4.554007 1 Li s 98 -3.720569 6 Li s - 76 -3.226229 5 Li pz 132 -3.225953 7 Li px - - Vector 32 Occ=0.000000D+00 E=-2.997563D-02 - MO Center= -1.4D+00, -1.7D+00, -1.2D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.552501 1 Li s 102 -7.387170 6 Li s - 73 -6.149487 5 Li s 10 2.838184 1 Li s - 69 -2.076551 5 Li s 127 -1.815826 7 Li s - 74 1.578743 5 Li px 103 1.450706 6 Li px - 105 1.318693 6 Li pz 75 1.279830 5 Li py - - Vector 33 Occ=0.000000D+00 E=-2.883206D-02 - MO Center= -1.5D+00, -1.5D-01, -1.6D+00, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 40.673133 6 Li s 14 -29.395103 1 Li s - 131 -6.322182 7 Li s 103 -6.063293 6 Li px - 105 -6.055411 6 Li pz 73 -5.440462 5 Li s - 15 -4.814223 1 Li px 17 -4.085642 1 Li pz - 98 3.226014 6 Li s 76 -2.568540 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.719867D-02 - MO Center= -3.2D-01, -2.7D+00, -2.9D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 49.440300 5 Li s 131 -48.209318 7 Li s - 17 19.523852 1 Li pz 15 -19.213221 1 Li px - 76 7.094856 5 Li pz 132 -6.777173 7 Li px - 74 -5.587380 5 Li px 134 5.443526 7 Li pz - 105 4.927666 6 Li pz 103 -4.629155 6 Li px - - Vector 35 Occ=0.000000D+00 E=-2.662048D-02 - MO Center= 7.3D-02, -1.5D-01, -6.8D-01, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 44.102614 5 Li s 131 -41.413329 7 Li s - 15 -20.173363 1 Li px 17 20.250204 1 Li pz - 74 -8.881010 5 Li px 134 8.352688 7 Li pz - 76 5.115279 5 Li pz 132 -4.345576 7 Li px - 75 -4.198808 5 Li py 133 4.008222 7 Li py - - Vector 36 Occ=0.000000D+00 E=-2.557937D-02 - MO Center= 2.1D-02, -4.2D-01, 1.1D+00, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.165580 1 Li s 131 -19.918271 7 Li s - 73 -9.821916 5 Li s 98 5.460304 6 Li s - 134 4.538854 7 Li pz 10 -4.214697 1 Li s - 132 -3.744544 7 Li px 33 -2.923179 2 H s - 74 2.860402 5 Li px 53 -2.540536 4 H s - - Vector 37 Occ=0.000000D+00 E=-2.415108D-02 - MO Center= -1.5D+00, -1.2D+00, -1.9D+00, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -5.984258 1 Li pz 15 5.547613 1 Li px - 103 -3.383902 6 Li px 76 3.175089 5 Li pz - 53 3.099563 4 H s 105 3.074448 6 Li pz - 132 -2.849821 7 Li px 33 -2.734502 2 H s - 131 2.134252 7 Li s 14 -1.943739 1 Li s - - Vector 38 Occ=0.000000D+00 E=-2.276744D-02 - MO Center= 1.1D+00, -1.2D+00, 1.1D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.220717 6 Li s 73 -17.500448 5 Li s - 131 -16.951406 7 Li s 14 9.778081 1 Li s - 98 -5.728375 6 Li s 10 5.335488 1 Li s - 103 -5.124762 6 Li px 105 -5.088887 6 Li pz - 74 3.788270 5 Li px 134 3.783521 7 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.728943D-02 - MO Center= -1.2D+00, -7.5D-01, -1.3D+00, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.894501 1 Li s 131 -23.911400 7 Li s - 73 -23.645939 5 Li s 16 6.385865 1 Li py - 74 5.031608 5 Li px 134 5.029106 7 Li pz - 76 -4.510193 5 Li pz 132 -4.531048 7 Li px - 102 3.819632 6 Li s 33 3.692660 2 H s - - Vector 40 Occ=0.000000D+00 E=-1.353575D-02 - MO Center= -3.6D-01, 1.5D-01, -3.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.775162 7 Li s 73 13.749039 5 Li s - 17 6.837243 1 Li pz 15 -6.556393 1 Li px - 69 -6.388995 5 Li s 127 6.385253 7 Li s - 13 -4.873761 1 Li pz 11 4.714848 1 Li px - 134 3.285925 7 Li pz 74 -3.061458 5 Li px - - Vector 41 Occ=0.000000D+00 E=-1.058656D-02 - MO Center= -5.1D-01, -7.2D-01, -4.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.367346 1 Li s 73 -7.947408 5 Li s - 131 -6.937913 7 Li s 10 -5.621254 1 Li s - 98 5.575686 6 Li s 15 2.585446 1 Li px - 17 2.138879 1 Li pz 11 -1.975690 1 Li px - 13 -1.824426 1 Li pz 76 -1.764587 5 Li pz - - Vector 42 Occ=0.000000D+00 E=-2.305452D-03 - MO Center= -1.2D-01, -1.7D+00, -3.7D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.587156 1 Li s 131 -2.099255 7 Li s - 73 -1.908308 5 Li s 53 1.177187 4 H s - 10 -1.085076 1 Li s 16 -0.794276 1 Li py - 12 0.741772 1 Li py 33 0.726314 2 H s - 71 0.717388 5 Li py 100 0.712660 6 Li py - - Vector 43 Occ=0.000000D+00 E= 6.096333D-03 - MO Center= 6.7D-01, -2.0D+00, -1.0D+00, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.289879 5 Li s 131 -25.280785 7 Li s - 15 -11.966783 1 Li px 17 11.311647 1 Li pz - 102 7.784051 6 Li s 14 -7.601600 1 Li s - 53 6.858597 4 H s 69 -4.872106 5 Li s - 33 -4.446376 2 H s 74 -4.003917 5 Li px - - Vector 44 Occ=0.000000D+00 E= 6.812996D-03 - MO Center= -1.5D-01, 1.1D-03, 9.2D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.581002 6 Li s 14 -17.287411 1 Li s - 73 -12.962473 5 Li s 131 11.382565 7 Li s - 17 -7.281271 1 Li pz 33 4.924124 2 H s - 15 4.551443 1 Li px 127 -4.193235 7 Li s - 103 -4.021172 6 Li px 105 -3.846899 6 Li pz - - Vector 45 Occ=0.000000D+00 E= 8.236197D-03 - MO Center= -1.4D+00, -2.7D+00, -6.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.683520 5 Li s 17 5.967123 1 Li pz - 131 -5.726764 7 Li s 15 -5.183711 1 Li px - 103 2.049447 6 Li px 105 -1.828637 6 Li pz - 13 -1.549424 1 Li pz 74 -1.548851 5 Li px - 134 1.301621 7 Li pz 11 1.229405 1 Li px - - Vector 46 Occ=0.000000D+00 E= 8.900427D-03 - MO Center= -2.1D-01, -3.3D-01, -3.7D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.842952 6 Li s 14 -18.349832 1 Li s - 15 -5.372574 1 Li px 105 -4.260204 6 Li pz - 131 -4.060949 7 Li s 103 -3.210541 6 Li px - 69 -2.864189 5 Li s 127 -2.817935 7 Li s - 72 -2.235584 5 Li pz 10 1.989944 1 Li s - - Vector 47 Occ=0.000000D+00 E= 1.516884D-02 - MO Center= -9.7D-01, -2.6D-01, -7.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 14.118696 7 Li s 73 -12.687075 5 Li s - 17 -4.433061 1 Li pz 15 3.979315 1 Li px - 53 -2.709533 4 H s 33 2.514425 2 H s - 14 -2.481988 1 Li s 134 -2.378556 7 Li pz - 132 2.248594 7 Li px 74 2.089960 5 Li px - - Vector 48 Occ=0.000000D+00 E= 1.796955D-02 - MO Center= 6.0D-01, -1.2D+00, 6.1D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.297962 6 Li s 14 21.028901 1 Li s - 131 -20.986790 7 Li s 73 -20.577868 5 Li s - 98 -6.407313 6 Li s 76 -5.016258 5 Li pz - 132 -4.958658 7 Li px 16 3.184132 1 Li py - 105 -3.030992 6 Li pz 103 -2.893224 6 Li px - - Vector 49 Occ=0.000000D+00 E= 2.334048D-02 - MO Center= -8.9D-01, -1.3D+00, -7.0D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.491103 1 Li s 102 -36.890255 6 Li s - 98 6.392295 6 Li s 103 6.204277 6 Li px - 15 6.018838 1 Li px 17 5.975195 1 Li pz - 105 5.787973 6 Li pz 10 -5.651138 1 Li s - 16 3.897060 1 Li py 73 -2.777742 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.891966D-02 - MO Center= -6.8D-01, -9.1D-01, -3.4D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.516605 1 Li s 131 -9.120740 7 Li s - 73 -7.768637 5 Li s 98 3.571691 6 Li s - 102 -3.092919 6 Li s 127 -1.929070 7 Li s - 134 1.892343 7 Li pz 10 -1.829570 1 Li s - 69 -1.822785 5 Li s 128 -1.522307 7 Li px - - Vector 51 Occ=0.000000D+00 E= 2.974859D-02 - MO Center= -6.0D-01, -1.0D+00, -7.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.420873 5 Li s 131 -14.998491 7 Li s - 15 -8.858837 1 Li px 17 8.509994 1 Li pz - 74 -3.848098 5 Li px 53 -3.637841 4 H s - 14 -3.578543 1 Li s 134 3.361149 7 Li pz - 33 3.229159 2 H s 13 -2.128372 1 Li pz - - Vector 52 Occ=0.000000D+00 E= 3.035544D-02 - MO Center= -3.1D-01, -1.2D+00, -3.5D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.268414 5 Li s 131 -38.425185 7 Li s - 15 -14.605511 1 Li px 17 14.662359 1 Li pz - 76 5.905446 5 Li pz 132 -5.728380 7 Li px - 74 -4.906660 5 Li px 134 4.817757 7 Li pz - 69 -4.770211 5 Li s 127 4.707466 7 Li s - - Vector 53 Occ=0.000000D+00 E= 3.508354D-02 - MO Center= -2.7D-01, -2.2D+00, -1.5D-02, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.161639 1 Li s 102 -11.057732 6 Li s - 131 -10.762661 7 Li s 73 -6.263989 5 Li s - 33 4.287127 2 H s 98 -4.074221 6 Li s - 53 3.687621 4 H s 17 2.814424 1 Li pz - 134 2.276210 7 Li pz 105 1.755515 6 Li pz - - Vector 54 Occ=0.000000D+00 E= 4.886024D-02 - MO Center= -7.1D-01, -1.4D+00, -7.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.646190 1 Li s 131 -13.878533 7 Li s - 73 -13.420176 5 Li s 10 -9.904629 1 Li s - 33 -5.845476 2 H s 53 -5.786128 4 H s - 69 5.054119 5 Li s 127 5.049593 7 Li s - 98 4.525545 6 Li s 134 2.961783 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.445792D-02 - MO Center= -7.9D-01, -1.2D+00, -7.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.205853 1 Li s 131 -8.075653 7 Li s - 98 -7.707731 6 Li s 73 -7.489618 5 Li s - 53 5.661180 4 H s 33 5.297568 2 H s - 102 2.964209 6 Li s 16 2.666603 1 Li py - 134 2.045007 7 Li pz 101 1.995474 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.283270D-02 - MO Center= -6.4D-02, -8.0D-01, -1.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.692349 2 H s 53 -4.778470 4 H s - 69 4.619614 5 Li s 73 -4.538989 5 Li s - 127 -4.394239 7 Li s 131 3.548673 7 Li s - 72 1.826995 5 Li pz 128 -1.761463 7 Li px - 32 -1.369472 2 H s 52 1.368773 4 H s - - Vector 57 Occ=0.000000D+00 E= 7.300176D-02 - MO Center= -9.4D-02, 6.0D-01, -1.4D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.636735 6 Li s 10 5.811852 1 Li s - 14 -4.031146 1 Li s 53 -3.779226 4 H s - 33 -3.398833 2 H s 150 -2.410435 8 H s - 43 2.139393 3 H s 149 1.589868 8 H s - 42 -1.527847 3 H s 73 -1.433358 5 Li s - - Vector 58 Occ=0.000000D+00 E= 7.859398D-02 - MO Center= -1.1D-01, 4.1D-01, -2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.395245 6 Li s 53 7.905842 4 H s - 33 7.571713 2 H s 73 -6.794409 5 Li s - 131 -5.807900 7 Li s 10 -4.225010 1 Li s - 127 -3.315896 7 Li s 150 -3.319231 8 H s - 69 -3.197162 5 Li s 43 2.895412 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.569515D-02 - MO Center= -6.1D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 7.560293 7 Li s 73 -6.703343 5 Li s - 69 5.392964 5 Li s 127 -5.261346 7 Li s - 13 4.412110 1 Li pz 11 -4.119033 1 Li px - 17 -3.616979 1 Li pz 15 3.580303 1 Li px - 130 1.977938 7 Li pz 70 -1.915020 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.220783D-02 - MO Center= 1.3D-01, 3.1D-01, 9.0D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.645751 1 Li s 102 -5.753566 6 Li s - 98 -4.705448 6 Li s 10 3.163577 1 Li s - 150 2.647260 8 H s 43 -2.590579 3 H s - 33 1.801772 2 H s 53 1.727984 4 H s - 99 1.670378 6 Li px 101 1.539141 6 Li pz - - Vector 61 Occ=0.000000D+00 E= 1.027548D-01 - MO Center= -5.0D-01, -1.0D+00, -5.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.101897 4 H s 33 3.042314 2 H s - 32 -0.769405 2 H s 52 0.708830 4 H s - 13 -0.681647 1 Li pz 85 0.587014 5 Li dxz - 11 0.581472 1 Li px 143 -0.578809 7 Li dxz - 69 0.507122 5 Li s 83 0.495734 5 Li dxx - - Vector 62 Occ=0.000000D+00 E= 1.233775D-01 - MO Center= -5.9D-01, -1.2D+00, -9.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.897480 7 Li s 73 -3.761565 5 Li s - 69 3.619653 5 Li s 127 -3.599923 7 Li s - 53 -2.723930 4 H s 13 2.651626 1 Li pz - 11 -2.372411 1 Li px 33 2.025641 2 H s - 17 -1.896642 1 Li pz 15 1.806590 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.251750D-01 - MO Center= -3.7D-01, -1.3D+00, -7.5D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -4.155218 2 H s 10 3.817780 1 Li s - 53 -2.527961 4 H s 94 1.316817 6 Li s - 11 1.299636 1 Li px 73 1.073794 5 Li s - 102 -1.018333 6 Li s 13 1.001140 1 Li pz - 95 -1.005691 6 Li px 124 0.830611 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.325746D-01 - MO Center= -1.3D-01, -1.2D+00, -3.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.309152 4 H s 33 -4.714156 2 H s - 11 -1.632287 1 Li px 13 1.340946 1 Li pz - 65 -0.896329 5 Li s 97 0.898592 6 Li pz - 68 -0.790896 5 Li pz 86 -0.775901 5 Li dyy - 123 0.778262 7 Li s 99 -0.742508 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.347462D-01 - MO Center= -6.7D-01, -1.2D+00, -3.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 1.802250 6 Li s 53 -1.674756 4 H s - 10 -1.532246 1 Li s 33 -1.464725 2 H s - 127 1.270528 7 Li s 69 1.122725 5 Li s - 14 -0.932958 1 Li s 101 -0.774335 6 Li pz - 99 -0.755999 6 Li px 7 0.746436 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.493594D-01 - MO Center= -7.2D-01, -1.0D+00, -6.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.486882 4 H s 98 -3.381182 6 Li s - 33 3.161829 2 H s 10 2.286964 1 Li s - 69 -1.113405 5 Li s 84 1.088878 5 Li dxy - 145 1.092320 7 Li dyz 102 -1.037099 6 Li s - 127 -0.956252 7 Li s 94 -0.936106 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.740113D-01 - MO Center= -5.4D-01, -9.0D-01, -2.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.417164 6 Li s 14 -3.130500 1 Li s - 10 2.019390 1 Li s 98 -1.857712 6 Li s - 131 -1.199054 7 Li s 142 -1.039496 7 Li dxy - 103 -0.970531 6 Li px 105 -0.920899 6 Li pz - 73 -0.883809 5 Li s 53 0.803001 4 H s - - Vector 68 Occ=0.000000D+00 E= 1.765625D-01 - MO Center= 2.0D-01, -1.1D+00, -1.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.328900 2 H s 73 -1.199874 5 Li s - 53 -1.175914 4 H s 52 -1.142768 4 H s - 87 -1.142769 5 Li dyz 32 1.029073 2 H s - 102 0.999902 6 Li s 116 -0.994798 6 Li dyz - 142 0.805446 7 Li dxy 113 0.787071 6 Li dxy - - Vector 69 Occ=0.000000D+00 E= 2.061913D-01 - MO Center= -5.1D-02, -1.2D+00, -6.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 3.031226 5 Li s 127 3.003878 7 Li s - 10 -2.551873 1 Li s 33 -2.287045 2 H s - 53 -2.003783 4 H s 14 -1.306714 1 Li s - 72 1.198896 5 Li pz 128 1.187267 7 Li px - 94 1.169321 6 Li s 114 -1.168472 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.233609D-01 - MO Center= -2.6D-01, -1.2D+00, -2.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.387771 1 Li s 53 -3.475570 4 H s - 33 -3.180416 2 H s 73 -2.356537 5 Li s - 127 1.933296 7 Li s 69 1.849380 5 Li s - 131 -1.649215 7 Li s 6 1.169798 1 Li s - 128 0.867643 7 Li px 94 0.794656 6 Li s - - Vector 71 Occ=0.000000D+00 E= 2.259517D-01 - MO Center= 3.3D-01, -1.4D+00, -2.8D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.439732 4 H s 98 -8.450452 6 Li s - 33 5.836223 2 H s 14 4.178348 1 Li s - 131 -4.193331 7 Li s 52 2.246932 4 H s - 101 2.096648 6 Li pz 6 -1.967553 1 Li s - 65 -1.952500 5 Li s 94 -1.935805 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.286954D-01 - MO Center= -6.0D-01, -1.5D+00, -1.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.487451 2 H s 73 -4.769535 5 Li s - 98 -3.626133 6 Li s 131 3.320035 7 Li s - 15 2.357057 1 Li px 17 -2.320362 1 Li pz - 32 1.664757 2 H s 9 -1.597804 1 Li pz - 99 1.535361 6 Li px 95 1.258552 6 Li px - - Vector 73 Occ=0.000000D+00 E= 2.438420D-01 - MO Center= -9.0D-02, -1.1D+00, -3.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.481345 2 H s 53 -3.492809 4 H s - 127 -3.053198 7 Li s 69 2.996172 5 Li s - 73 -2.160210 5 Li s 32 2.126572 2 H s - 52 -1.893197 4 H s 131 1.564098 7 Li s - 124 -1.393507 7 Li px 95 1.280184 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.602623D-01 - MO Center= -1.0D+00, -1.6D+00, -8.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.866994 2 H s 29 -1.484650 1 Li dzz - 24 1.385108 1 Li dxx 52 -1.352716 4 H s - 53 -0.814525 4 H s 14 0.701505 1 Li s - 7 0.604617 1 Li px 95 0.597457 6 Li px - 9 -0.592977 1 Li pz 28 0.543505 1 Li dyz - - Vector 75 Occ=0.000000D+00 E= 2.609381D-01 - MO Center= -2.7D-01, -1.3D+00, -3.9D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.373735 1 Li s 102 -4.065067 6 Li s - 33 -1.744619 2 H s 53 -1.634844 4 H s - 116 1.220667 6 Li dyz 25 1.186205 1 Li dxy - 113 1.186711 6 Li dxy 98 1.099627 6 Li s - 28 1.040709 1 Li dyz 27 0.997169 1 Li dyy - - Vector 76 Occ=0.000000D+00 E= 2.775987D-01 - MO Center= 4.4D-01, -1.0D+00, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.911116 6 Li s 94 -5.579473 6 Li s - 52 4.471307 4 H s 53 4.054142 4 H s - 97 3.968177 6 Li pz 95 3.820508 6 Li px - 14 -3.638071 1 Li s 32 3.595455 2 H s - 33 3.283958 2 H s 65 -3.089563 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.897003D-01 - MO Center= -1.4D-01, -1.1D+00, -5.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.733333 1 Li s 102 -10.132056 6 Li s - 10 -5.443898 1 Li s 131 -5.077068 7 Li s - 53 4.353348 4 H s 6 -4.161184 1 Li s - 52 3.843392 4 H s 9 -3.739240 1 Li pz - 7 -3.666784 1 Li px 95 -3.627924 6 Li px - - Vector 78 Occ=0.000000D+00 E= 2.955620D-01 - MO Center= -6.1D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.159272 5 Li s 33 -6.870131 2 H s - 32 -6.040816 2 H s 14 -5.681592 1 Li s - 131 -5.111272 7 Li s 53 4.425446 4 H s - 52 4.167406 4 H s 97 3.433517 6 Li pz - 124 3.422861 7 Li px 123 3.067853 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.271951D-01 - MO Center= -7.8D-01, -1.2D+00, -7.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.712788 5 Li s 131 -4.302774 7 Li s - 15 -2.049596 1 Li px 17 2.058340 1 Li pz - 69 -1.906512 5 Li s 127 1.789341 7 Li s - 9 -1.591577 1 Li pz 28 -1.566037 1 Li dyz - 25 1.531422 1 Li dxy 7 1.442593 1 Li px - - Vector 80 Occ=0.000000D+00 E= 3.316279D-01 - MO Center= -9.1D-01, -8.9D-01, -6.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.033627 1 Li s 131 -7.035235 7 Li s - 73 -6.027107 5 Li s 102 3.832477 6 Li s - 10 -3.450637 1 Li s 123 2.989008 7 Li s - 65 2.591167 5 Li s 26 2.202536 1 Li dxz - 127 1.951080 7 Li s 53 1.523779 4 H s - - Vector 81 Occ=0.000000D+00 E= 3.455739D-01 - MO Center= 4.0D-02, 1.8D+00, 1.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.568462 1 Li s 102 -8.872756 6 Li s - 98 2.912518 6 Li s 33 -2.487401 2 H s - 6 -2.284540 1 Li s 53 -2.190841 4 H s - 95 -1.646395 6 Li px 103 1.583871 6 Li px - 105 1.517649 6 Li pz 10 -1.501050 1 Li s - - Vector 82 Occ=0.000000D+00 E= 3.566307D-01 - MO Center= 3.9D-02, -4.7D-01, -6.5D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.527695 7 Li s 14 4.304482 1 Li s - 102 3.185431 6 Li s 10 -3.143965 1 Li s - 73 -2.413126 5 Li s 6 -2.055116 1 Li s - 53 -2.038417 4 H s 127 1.488536 7 Li s - 69 1.378119 5 Li s 33 -1.321746 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.579050D-01 - MO Center= -4.8D-01, -6.8D-01, -3.0D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.960950 5 Li s 131 -12.276058 7 Li s - 17 4.696180 1 Li pz 15 -4.636888 1 Li px - 33 4.036015 2 H s 53 -3.940187 4 H s - 32 2.402670 2 H s 52 -2.383871 4 H s - 123 2.236400 7 Li s 65 -2.222111 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.669601D-01 - MO Center= -4.5D-01, -1.0D+00, -1.0D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.172186 5 Li py 125 -1.019456 7 Li py - 63 -0.881065 5 Li py 71 -0.851997 5 Li py - 129 0.773564 7 Li py 121 0.764526 7 Li py - 66 -0.603322 5 Li px 126 0.588910 7 Li pz - 127 -0.576568 7 Li s 131 -0.564952 7 Li s - - Vector 85 Occ=0.000000D+00 E= 3.690637D-01 - MO Center= -5.7D-01, -2.8D-01, -1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.610112 1 Li s 102 -5.482126 6 Li s - 33 -3.046542 2 H s 53 -2.851171 4 H s - 98 1.528451 6 Li s 73 -1.186594 5 Li s - 69 1.169323 5 Li s 131 -1.114345 7 Li s - 103 1.059490 6 Li px 6 -1.038310 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.759807D-01 - MO Center= -6.6D-01, -1.0D+00, -5.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.826598 1 Li s 73 -2.591155 5 Li s - 98 -2.578658 6 Li s 131 -2.440568 7 Li s - 53 1.966936 4 H s 94 -1.964526 6 Li s - 33 1.910452 2 H s 10 1.791186 1 Li s - 102 -1.627009 6 Li s 32 1.068077 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.858181D-01 - MO Center= -6.1D-01, -8.8D-01, 3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.286904 6 Li s 131 -3.827811 7 Li s - 73 -3.647339 5 Li s 94 -2.637452 6 Li s - 14 2.561285 1 Li s 53 -2.383675 4 H s - 117 2.146195 6 Li dzz 115 2.014147 6 Li dyy - 112 1.894549 6 Li dxx 98 -1.658934 6 Li s - - Vector 88 Occ=0.000000D+00 E= 3.869195D-01 - MO Center= 6.2D-01, -1.0D+00, -5.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.562545 2 H s 102 -2.027795 6 Li s - 53 -2.000662 4 H s 131 1.102817 7 Li s - 73 1.032163 5 Li s 112 -1.029453 6 Li dxx - 13 -0.996491 1 Li pz 94 0.743787 6 Li s - 101 -0.717929 6 Li pz 66 -0.697840 5 Li px - - Vector 89 Occ=0.000000D+00 E= 3.927770D-01 - MO Center= 4.2D-01, -1.2D+00, 4.6D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.556708 6 Li s 14 -2.629448 1 Li s - 96 -1.350211 6 Li py 98 -1.116297 6 Li s - 100 1.116845 6 Li py 92 1.063539 6 Li py - 65 1.052691 5 Li s 123 1.000944 7 Li s - 73 -0.980101 5 Li s 131 -0.908773 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.108653D-01 - MO Center= -5.4D-01, -1.1D+00, -5.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.322329 4 H s 32 2.190086 2 H s - 97 -2.197258 6 Li pz 95 1.873547 6 Li px - 53 -1.853425 4 H s 126 1.601824 7 Li pz - 33 1.593314 2 H s 66 -1.593501 5 Li px - 7 -1.270885 1 Li px 146 -1.271787 7 Li dzz - - Vector 91 Occ=0.000000D+00 E= 4.156425D-01 - MO Center= -8.6D-01, -1.7D+00, -8.5D-01, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -1.558597 1 Li s 8 1.467148 1 Li py - 12 -1.140795 1 Li py 4 -1.133367 1 Li py - 131 0.979021 7 Li s 73 0.916848 5 Li s - 32 0.703533 2 H s 7 -0.601104 1 Li px - 9 -0.580391 1 Li pz 94 -0.579222 6 Li s - - Vector 92 Occ=0.000000D+00 E= 4.264613D-01 - MO Center= -5.6D-02, -1.4D+00, -8.6D-03, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.212899 1 Li dxz 95 3.225041 6 Li px - 97 2.788841 6 Li pz 9 2.613861 1 Li pz - 7 2.527698 1 Li px 114 -2.528036 6 Li dxz - 33 2.393442 2 H s 112 -2.201924 6 Li dxx - 53 1.981885 4 H s 117 -1.953952 6 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.521802D-01 - MO Center= -4.6D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.959194 2 H s 53 4.870844 4 H s - 26 -4.061394 1 Li dxz 32 4.053321 2 H s - 52 3.836067 4 H s 98 -3.397196 6 Li s - 68 -3.349009 5 Li pz 124 -3.088915 7 Li px - 88 -2.714142 5 Li dzz 141 -2.470155 7 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.581386D-01 - MO Center= 6.8D-01, 3.9D+00, 7.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.585069 5 Li s 131 -1.579764 7 Li s - 15 -0.479959 1 Li px 17 0.453179 1 Li pz - 154 -0.410445 8 H px 47 -0.405116 3 H px - 156 0.405572 8 H pz 49 0.400811 3 H pz - 127 -0.370849 7 Li s 69 0.328336 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.683555D-01 - MO Center= -7.2D-01, -1.6D+00, -5.7D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.368361 2 H s 52 -5.292011 4 H s - 9 -4.502156 1 Li pz 7 4.421390 1 Li px - 131 3.484845 7 Li s 73 -3.270339 5 Li s - 13 2.603308 1 Li pz 11 -2.553687 1 Li px - 127 -2.338289 7 Li s 69 2.304047 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.744468D-01 - MO Center= -4.3D-01, -7.1D-01, -5.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.968289 1 Li dxx 52 -3.904038 4 H s - 29 3.831918 1 Li dzz 32 -3.432146 2 H s - 98 3.135719 6 Li s 7 2.660997 1 Li px - 6 -2.559466 1 Li s 10 -2.259757 1 Li s - 9 2.233739 1 Li pz 27 2.158209 1 Li dyy - - Vector 97 Occ=0.000000D+00 E= 5.015833D-01 - MO Center= -2.3D-01, -1.1D+00, -1.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 2.568055 5 Li s 123 -2.554494 7 Li s - 141 2.418912 7 Li dxx 124 2.343298 7 Li px - 9 -2.261103 1 Li pz 7 2.181088 1 Li px - 88 -2.147665 5 Li dzz 73 2.030790 5 Li s - 68 -1.974427 5 Li pz 146 1.903640 7 Li dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 3 4 5 6 7 8 9 10 - overlap 0.995 0.995 1.000 1.000 1.000 0.998 0.998 0.744 0.885 0.740 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 17 19 21 - overlap 0.895 0.721 0.870 0.948 0.965 0.940 0.654 0.594 0.706 0.755 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 25 22 23 26 27 24 28 29 30 - overlap 0.526 0.693 0.696 0.599 0.735 0.717 0.914 0.728 0.907 0.842 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 31 34 35 38 34 32 36 39 40 - overlap 0.527 0.711 0.643 0.875 0.579 0.593 0.547 0.688 0.900 0.975 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 44 45 49 47 48 51 - overlap 0.912 0.756 0.768 0.750 0.794 0.867 0.680 0.857 0.684 0.896 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 52 53 55 56 54 59 58 57 60 - overlap 0.957 0.911 0.934 0.838 0.953 0.814 0.796 0.791 0.777 0.969 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 68 67 69 70 - overlap 0.971 0.945 0.962 0.964 0.978 0.981 0.852 0.848 0.989 0.886 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.880 0.956 0.950 0.914 0.960 0.948 0.933 0.956 0.987 0.737 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 86 88 87 85 84 89 90 - overlap 0.817 0.854 0.948 0.737 0.728 0.699 0.602 0.787 0.698 0.887 + beta 81 82 83 86 87 88 89 84 89 90 + overlap 0.939 0.842 0.958 0.684 0.835 0.742 0.655 0.776 0.638 0.909 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 94 93 95 96 98 97 99 100 - overlap 0.821 0.851 0.994 0.913 0.993 0.961 0.960 0.989 0.920 0.937 + overlap 0.782 0.810 0.996 0.917 0.995 0.956 0.995 0.997 0.966 0.972 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.998 0.996 0.999 0.999 0.997 0.996 0.999 0.993 1.000 0.995 + overlap 0.998 0.996 0.999 0.999 0.998 0.997 0.866 0.867 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 115 114 120 118 121 119 123 - overlap 0.997 0.930 0.737 0.938 0.648 0.599 0.589 0.557 0.855 0.625 + overlap 0.997 0.961 0.896 0.962 0.838 0.660 0.639 0.558 0.881 0.557 alpha 121 122 123 124 125 126 127 128 129 130 - beta 125 117 120 122 123 126 127 128 129 130 - overlap 0.719 0.548 0.554 0.813 0.617 0.846 0.965 0.962 0.978 0.999 + beta 124 116 122 120 123 126 127 128 129 130 + overlap 0.739 0.610 0.806 0.541 0.646 0.688 0.970 0.971 0.985 1.000 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.980 0.951 0.978 0.946 0.988 1.000 0.998 0.998 1.000 + overlap 0.996 0.981 0.950 0.979 0.943 0.987 1.000 0.997 0.997 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 147 148 146 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.990 0.989 1.000 0.993 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.993 0.997 1.000 0.997 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.54154949 y = -1.62566097 z = -0.53505541 - - moments of inertia (a.u.) - ------------------ - 548.178102048436 -44.552927545163 192.982009391663 - -44.552927545163 691.038405660896 -44.585960099708 - 192.982009391663 -44.585960099708 546.236236683085 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.388956 4.689369 1.454360 -5.754772 - 1 0 1 0 -1.768483 8.407813 6.300240 -16.476536 - 1 0 0 1 0.241474 4.431268 1.490307 -5.680100 - - 2 2 0 0 2.880087 -90.844666 -64.933122 158.657875 - 2 1 1 0 0.345519 -24.752034 -17.829795 42.927349 - 2 1 0 1 -16.509450 32.234386 32.234155 -80.977991 - 2 0 2 0 -11.982980 -110.717050 -99.957710 198.691780 - 2 0 1 1 0.546287 -24.522445 -18.280816 43.349548 - 2 0 0 2 3.860041 -90.252973 -65.817802 159.930816 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.952011 -3.339389 -1.924775 0.001079 0.000294 0.000703 - 2 h -1.949310 -2.617951 2.190613 0.001047 -0.000553 -0.000589 - 3 h 0.807690 7.671094 0.841002 -0.003470 -0.000548 -0.003521 - 4 h 2.159398 -2.628887 -2.088634 -0.000259 -0.000439 -0.000661 - 5 li 2.842313 -1.713359 -5.742436 -0.000273 0.000185 0.000672 - 6 li 1.947058 -2.131086 1.892093 -0.000734 0.000121 -0.000274 - 7 li -5.738129 -1.725468 2.907705 -0.000805 0.000498 0.000199 - 8 h 1.929754 7.827115 1.979158 0.003416 0.000441 0.003470 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.32 | - ---------------------------------------- - | WALL | 0.01 | 4.33 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -29.70827452 -2.0D-04 0.00352 0.00151 0.12788 0.30824 2928.6 - - - Restricting large step in mode 1 eval= 2.7D-04 step=-6.0D-01 new=-3.0D-01 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 23.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2864.8 - Time prior to 1st pass: 2864.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7083972365 -4.56D+01 3.79D-04 5.00D-05 2868.4 - 2.17D-04 4.52D-05 - d= 0,ls=0.0,diis 2 -29.7084699338 -7.27D-05 2.42D-04 5.01D-06 2872.0 - 4.41D-05 3.23D-06 - d= 0,ls=0.0,diis 3 -29.7084435588 2.64D-05 2.53D-04 1.16D-05 2875.6 - 2.03D-05 4.08D-06 - d= 0,ls=0.0,diis 4 -29.7084531176 -9.56D-06 1.15D-04 8.99D-06 2879.1 - 1.25D-05 3.28D-06 - d= 0,ls=0.0,diis 5 -29.7084790231 -2.59D-05 3.37D-05 1.36D-07 2882.6 - 4.04D-06 7.30D-08 - d= 0,ls=0.0,diis 6 -29.7084792637 -2.41D-07 1.54D-05 2.50D-08 2886.3 - 2.31D-06 1.52D-08 - d= 0,ls=0.0,diis 7 -29.7084793129 -4.92D-08 5.73D-06 2.44D-09 2890.0 - 1.07D-06 8.77D-10 - - - Total DFT energy = -29.708479312938 - One electron energy = -70.529555599850 - Coulomb energy = 30.784517120613 - Exchange-Corr. energy = -5.830155131932 - Nuclear repulsion energy = 15.866714298231 - - Numeric. integr. density = 14.999997179606 - - Total iterative time = 25.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782533D+00 - MO Center= 1.5D+00, -1.0D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587357 5 Li s 61 0.435537 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.782048D+00 - MO Center= -3.0D+00, -1.0D+00, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587401 7 Li s 119 0.435676 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771657D+00 - MO Center= 1.0D+00, -1.1D+00, 9.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587356 6 Li s 90 0.435073 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750651D+00 - MO Center= -1.1D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588185 1 Li s 2 0.430385 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.451422D-01 - MO Center= 7.5D-01, 4.1D+00, 7.7D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246474 3 H s 148 0.246976 8 H s - 42 0.197043 3 H s 149 0.184865 8 H s - 40 0.181591 3 H s 147 0.181263 8 H s - 102 0.158823 6 Li s - - Vector 6 Occ=1.000000D+00 E=-2.930295D-01 - MO Center= 3.0D-02, -1.3D+00, -9.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.284706 4 H s 32 0.271994 2 H s - 94 0.235474 6 Li s 6 0.194540 1 Li s - 51 0.173058 4 H s 31 0.163873 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.654483D-01 - MO Center= -8.4D-02, -1.3D+00, 2.0D-03, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333389 2 H s 52 -0.317460 4 H s - 31 0.191269 2 H s 51 -0.183152 4 H s - - Vector 8 Occ=1.000000D+00 E=-1.626904D-01 - MO Center= -1.6D+00, -1.2D+00, -1.5D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.302654 1 Li s 102 -0.281078 6 Li s - 123 0.228365 7 Li s 65 0.221664 5 Li s - 6 0.218599 1 Li s 98 -0.204290 6 Li s - 69 0.194282 5 Li s 127 0.192988 7 Li s - - Vector 9 Occ=0.000000D+00 E=-1.469548D-01 - MO Center= -1.3D+00, -9.6D-01, -1.6D+00, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.436117 5 Li s 131 -0.419241 7 Li s - 65 0.323721 5 Li s 123 -0.302498 7 Li s - 69 0.299057 5 Li s 127 -0.268595 7 Li s - 68 -0.182511 5 Li pz 124 0.173172 7 Li px - - Vector 10 Occ=0.000000D+00 E=-1.322726D-01 - MO Center= 3.2D-01, -6.9D-01, 2.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.855050 1 Li s 102 -0.658674 6 Li s - 127 -0.370009 7 Li s 69 -0.364825 5 Li s - 10 0.318575 1 Li s 98 -0.277269 6 Li s - 6 0.268580 1 Li s 94 -0.255101 6 Li s - 131 -0.198011 7 Li s 73 -0.195460 5 Li s - - Vector 11 Occ=0.000000D+00 E=-1.210992D-01 - MO Center= -2.8D-01, -2.1D+00, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.538493 6 Li s 102 0.505123 6 Li s - 14 0.495983 1 Li s 73 -0.420348 5 Li s - 131 -0.409525 7 Li s 100 -0.201579 6 Li py - 71 -0.163559 5 Li py 8 -0.159341 1 Li py - 129 -0.152675 7 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169232D-01 - MO Center= 4.5D-01, -7.8D-01, 5.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.466760 6 Li s 131 -0.900653 7 Li s - 73 -0.657351 5 Li s 10 0.377388 1 Li s - 99 0.305729 6 Li px 94 0.290053 6 Li s - 101 0.262539 6 Li pz 14 0.218063 1 Li s - 103 -0.197078 6 Li px 53 -0.187866 4 H s - - Vector 13 Occ=0.000000D+00 E=-1.137638D-01 - MO Center= 1.9D-01, -7.3D-01, 1.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.997497 5 Li s 131 -1.923481 7 Li s - 17 0.782484 1 Li pz 15 -0.758181 1 Li px - 33 0.426719 2 H s 53 -0.416465 4 H s - 101 -0.334301 6 Li pz 70 0.330834 5 Li px - 130 -0.311874 7 Li pz 99 0.286730 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.786372D-02 - MO Center= -7.5D-01, -1.6D+00, -6.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.458213 7 Li s 71 -0.405624 5 Li py - 73 -0.401581 5 Li s 129 0.399829 7 Li py - 17 -0.273757 1 Li pz 15 0.257836 1 Li px - 125 0.192130 7 Li py 67 -0.186780 5 Li py - 75 -0.169982 5 Li py 133 0.165729 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.730701D-02 - MO Center= 7.5D-01, -9.2D-01, 7.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.211366 1 Li s 102 -2.262823 6 Li s - 100 -0.795942 6 Li py 43 0.638859 3 H s - 150 -0.588963 8 H s 104 -0.537487 6 Li py - 17 0.525575 1 Li pz 15 0.490077 1 Li px - 98 0.456973 6 Li s 16 0.450467 1 Li py - - Vector 16 Occ=0.000000D+00 E=-8.372630D-02 - MO Center= 1.3D-01, -5.6D-01, 7.1D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.269319 5 Li s 131 1.239769 7 Li s - 14 -1.065432 1 Li s 53 -0.597258 4 H s - 33 -0.558332 2 H s 102 -0.529635 6 Li s - 72 0.496189 5 Li pz 128 0.470247 7 Li px - 76 0.442992 5 Li pz 98 -0.437143 6 Li s - - Vector 17 Occ=0.000000D+00 E=-7.767528D-02 - MO Center= 4.9D-01, -8.5D-01, 8.9D-01, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.696160 2 H s 53 -1.440812 4 H s - 131 1.313459 7 Li s 73 -1.223817 5 Li s - 15 0.738713 1 Li px 99 0.723525 6 Li px - 101 -0.721735 6 Li pz 103 0.632415 6 Li px - 105 -0.559728 6 Li pz 14 0.532102 1 Li s - - Vector 18 Occ=0.000000D+00 E=-7.704276D-02 - MO Center= -6.8D-01, 5.0D-02, -1.2D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.640236 1 Li s 102 -1.688834 6 Li s - 53 1.029727 4 H s 69 -0.862010 5 Li s - 17 0.775960 1 Li pz 127 -0.666578 7 Li s - 104 0.590946 6 Li py 12 -0.534256 1 Li py - 15 0.503433 1 Li px 98 -0.486934 6 Li s - - Vector 19 Occ=0.000000D+00 E=-7.243416D-02 - MO Center= 2.2D-01, -8.6D-01, 1.2D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.944446 6 Li s 14 -4.418245 1 Li s - 73 -1.303714 5 Li s 98 -1.300100 6 Li s - 131 -1.300052 7 Li s 105 -0.894993 6 Li pz - 103 -0.888451 6 Li px 150 0.681766 8 H s - 33 0.601178 2 H s 53 0.589107 4 H s - - Vector 20 Occ=0.000000D+00 E=-6.954671D-02 - MO Center= -5.5D-01, -2.2D+00, -6.7D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.587834 1 Li s 73 -3.422986 5 Li s - 131 -3.340298 7 Li s 15 1.078778 1 Li px - 17 1.067245 1 Li pz 33 -0.976473 2 H s - 53 -0.965921 4 H s 43 -0.898082 3 H s - 150 0.837635 8 H s 104 0.751414 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.868073D-02 - MO Center= 1.3D-01, -1.8D+00, -6.3D-01, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.343315 5 Li s 98 -1.155176 6 Li s - 10 1.075491 1 Li s 69 -0.890526 5 Li s - 12 0.765458 1 Li py 127 -0.741077 7 Li s - 14 -0.731896 1 Li s 16 0.628820 1 Li py - 75 -0.513186 5 Li py 133 -0.492014 7 Li py - - Vector 22 Occ=0.000000D+00 E=-6.689545D-02 - MO Center= -2.6D+00, 2.6D-01, -1.9D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.442369 7 Li s 73 4.216786 5 Li s - 127 1.238270 7 Li s 69 -1.116010 5 Li s - 17 0.729118 1 Li pz 15 -0.651736 1 Li px - 134 0.614645 7 Li pz 74 -0.584025 5 Li px - 103 -0.525704 6 Li px 105 0.476080 6 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.235147D-02 - MO Center= -4.1D-02, -5.1D-01, -1.4D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.026144 7 Li s 103 1.421502 6 Li px - 132 1.299747 7 Li px 105 -1.260341 6 Li pz - 74 -1.142806 5 Li px 102 -1.029615 6 Li s - 73 -0.953507 5 Li s 10 -0.888467 1 Li s - 13 0.887816 1 Li pz 14 -0.860665 1 Li s - - Vector 24 Occ=0.000000D+00 E=-6.214132D-02 - MO Center= -1.8D+00, 3.4D-01, -3.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.535409 5 Li s 102 -3.436960 6 Li s - 10 -2.031478 1 Li s 98 -1.683146 6 Li s - 131 1.450080 7 Li s 76 1.329187 5 Li pz - 14 -1.115891 1 Li s 134 -1.112597 7 Li pz - 105 0.941635 6 Li pz 16 0.924615 1 Li py - - Vector 25 Occ=0.000000D+00 E=-5.920275D-02 - MO Center= -2.1D+00, -1.9D+00, -2.0D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.351416 6 Li s 14 -3.306137 1 Li s - 17 -2.395986 1 Li pz 73 -2.248292 5 Li s - 15 -2.219845 1 Li px 131 -1.934550 7 Li s - 10 -1.276666 1 Li s 127 0.795327 7 Li s - 69 0.737055 5 Li s 104 -0.599394 6 Li py - - Vector 26 Occ=0.000000D+00 E=-5.538815D-02 - MO Center= -5.5D-01, -2.8D+00, -5.3D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.702855 7 Li s 103 1.537635 6 Li px - 73 -1.500558 5 Li s 105 -1.373259 6 Li pz - 69 -1.150447 5 Li s 127 1.137361 7 Li s - 17 0.947545 1 Li pz 75 0.873684 5 Li py - 132 0.860429 7 Li px 133 -0.833436 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.340990D-02 - MO Center= 1.9D+00, 2.0D-01, 1.9D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.261823 6 Li s 14 -9.198502 1 Li s - 73 -3.996489 5 Li s 131 -3.996639 7 Li s - 103 -3.457549 6 Li px 105 -3.365229 6 Li pz - 98 2.376718 6 Li s 10 -2.195220 1 Li s - 43 -2.178937 3 H s 150 2.161207 8 H s - - Vector 28 Occ=0.000000D+00 E=-5.104788D-02 - MO Center= -2.3D-01, -1.4D+00, -4.3D-02, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.073157 1 Li px 17 -6.039097 1 Li pz - 131 3.525869 7 Li s 73 -3.150850 5 Li s - 105 2.892713 6 Li pz 103 -2.717958 6 Li px - 76 1.760155 5 Li pz 132 -1.747231 7 Li px - 75 1.260084 5 Li py 133 -1.253420 7 Li py - - Vector 29 Occ=0.000000D+00 E=-4.599923D-02 - MO Center= -2.1D-01, -9.6D-01, -2.0D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.178010 6 Li s 73 -4.355129 5 Li s - 131 -4.353850 7 Li s 14 -2.234782 1 Li s - 98 2.067590 6 Li s 104 -1.949099 6 Li py - 76 -1.807227 5 Li pz 132 -1.796997 7 Li px - 43 -1.678589 3 H s 105 -1.544533 6 Li pz - - Vector 30 Occ=0.000000D+00 E=-4.199742D-02 - MO Center= -1.1D+00, -7.3D-01, -1.0D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 47.804584 1 Li s 102 -23.179991 6 Li s - 131 -12.331507 7 Li s 73 -11.986840 5 Li s - 16 6.709283 1 Li py 17 4.094083 1 Li pz - 15 4.035957 1 Li px 103 3.803982 6 Li px - 105 3.792590 6 Li pz 10 3.446887 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.969965D-02 - MO Center= 1.6D-01, -1.3D+00, 3.9D-02, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.148429 6 Li s 14 -5.556600 1 Li s - 17 -3.622291 1 Li pz 15 -3.200767 1 Li px - 104 -2.267350 6 Li py 98 2.216191 6 Li s - 10 -2.023459 1 Li s 74 1.787470 5 Li px - 103 -1.668874 6 Li px 134 1.593080 7 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.707495D-02 - MO Center= -1.1D+00, -1.3D+00, -1.2D+00, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 47.902920 1 Li s 102 -35.018253 6 Li s - 73 -8.071178 5 Li s 15 6.548024 1 Li px - 103 5.626722 6 Li px 105 5.316021 6 Li pz - 17 4.857342 1 Li pz 131 -4.522776 7 Li s - 10 3.356711 1 Li s 98 -3.194023 6 Li s - - Vector 33 Occ=0.000000D+00 E=-3.493811D-02 - MO Center= -2.8D-01, -2.0D+00, -1.2D-01, r^2= 9.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 67.014249 5 Li s 131 -66.954434 7 Li s - 17 30.472276 1 Li pz 15 -29.937578 1 Li px - 74 -10.448436 5 Li px 134 10.489409 7 Li pz - 76 7.454522 5 Li pz 132 -7.234620 7 Li px - 133 5.475128 7 Li py 75 -5.342208 5 Li py - - Vector 34 Occ=0.000000D+00 E=-3.356132D-02 - MO Center= 1.5D-01, -8.5D-01, 2.6D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -38.509967 7 Li s 73 38.163626 5 Li s - 17 16.489285 1 Li pz 15 -16.192810 1 Li px - 134 6.880678 7 Li pz 74 -6.617176 5 Li px - 76 5.666640 5 Li pz 132 -5.551328 7 Li px - 75 -2.982713 5 Li py 133 2.889910 7 Li py - - Vector 35 Occ=0.000000D+00 E=-3.284690D-02 - MO Center= -7.8D-01, -9.8D-01, -5.7D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.207827 6 Li s 131 -25.064515 7 Li s - 73 -23.355157 5 Li s 14 19.143919 1 Li s - 132 -5.317253 7 Li px 76 -5.163194 5 Li pz - 105 -4.494424 6 Li pz 103 -4.363329 6 Li px - 134 4.179217 7 Li pz 74 3.700992 5 Li px - - Vector 36 Occ=0.000000D+00 E=-3.166427D-02 - MO Center= -5.8D-01, -1.0D+00, -5.4D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.238522 7 Li s 73 -7.497654 5 Li s - 103 5.573054 6 Li px 105 -5.504673 6 Li pz - 14 -5.337051 1 Li s 132 4.430696 7 Li px - 76 -3.205624 5 Li pz 74 -1.962486 5 Li px - 99 -0.884025 6 Li px 127 -0.827463 7 Li s - - Vector 37 Occ=0.000000D+00 E=-3.129490D-02 - MO Center= -7.1D-01, -1.5D+00, -9.6D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.676203 1 Li s 73 -18.044725 5 Li s - 131 -13.864614 7 Li s 102 6.717525 6 Li s - 134 3.995638 7 Li pz 76 -3.958094 5 Li pz - 74 3.740793 5 Li px 16 2.706856 1 Li py - 132 -2.467576 7 Li px 105 -2.023934 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.605485D-02 - MO Center= 2.6D+00, -7.9D-02, 2.3D+00, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.414382 1 Li s 102 -16.643024 6 Li s - 98 6.623936 6 Li s 10 -6.513276 1 Li s - 131 -6.097305 7 Li s 73 -5.518387 5 Li s - 103 4.072598 6 Li px 105 3.746909 6 Li pz - 17 3.379514 1 Li pz 15 2.895386 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.412582D-02 - MO Center= -6.5D-01, -1.3D+00, -7.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.600782 1 Li s 131 -23.762935 7 Li s - 73 -23.029706 5 Li s 102 7.355952 6 Li s - 16 5.111058 1 Li py 134 4.837414 7 Li pz - 74 4.737881 5 Li px 132 -4.714394 7 Li px - 76 -4.673251 5 Li pz 33 4.174456 2 H s - - Vector 40 Occ=0.000000D+00 E=-1.646338D-02 - MO Center= -6.3D-01, 1.3D-01, -4.4D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -10.349141 7 Li s 73 9.770160 5 Li s - 127 6.701614 7 Li s 69 -6.618030 5 Li s - 13 -4.550779 1 Li pz 11 4.449945 1 Li px - 17 3.767524 1 Li pz 15 -3.539861 1 Li px - 130 -2.576180 7 Li pz 70 2.499560 5 Li px - - Vector 41 Occ=0.000000D+00 E=-9.691055D-03 - MO Center= 5.8D-01, 4.0D-01, 6.2D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.602220 6 Li s 131 -6.605197 7 Li s - 73 -6.257423 5 Li s 98 5.306594 6 Li s - 10 -5.056451 1 Li s 105 -2.715297 6 Li pz - 103 -2.631528 6 Li px 76 -1.816252 5 Li pz - 132 -1.813735 7 Li px 13 -1.671486 1 Li pz - - Vector 42 Occ=0.000000D+00 E= 2.910732D-03 - MO Center= 6.1D-02, -1.5D+00, -5.5D-02, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.069386 1 Li s 131 -5.089693 7 Li s - 98 -3.681937 6 Li s 73 -2.906822 5 Li s - 17 1.673768 1 Li pz 132 -1.616683 7 Li px - 127 1.540551 7 Li s 53 1.483094 4 H s - 76 -1.454286 5 Li pz 128 1.216637 7 Li px - - Vector 43 Occ=0.000000D+00 E= 8.456285D-03 - MO Center= -9.0D-02, -4.3D-01, 1.8D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -16.036087 6 Li s 73 14.660485 5 Li s - 17 5.285053 1 Li pz 127 4.059231 7 Li s - 15 -3.180265 1 Li px 103 3.185048 6 Li px - 33 -2.506653 2 H s 101 2.383331 6 Li pz - 105 2.133145 6 Li pz 98 -2.052993 6 Li s - - Vector 44 Occ=0.000000D+00 E= 8.842316D-03 - MO Center= -2.2D-01, -1.7D+00, -5.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 20.712197 7 Li s 73 -17.035702 5 Li s - 15 11.074660 1 Li px 17 -9.785766 1 Li pz - 102 -6.937139 6 Li s 69 4.236115 5 Li s - 53 -3.625174 4 H s 134 -3.279564 7 Li pz - 11 -2.945103 1 Li px 74 2.922744 5 Li px - - Vector 45 Occ=0.000000D+00 E= 1.141173D-02 - MO Center= 3.4D-01, 4.4D-01, 2.1D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.853759 6 Li s 14 -17.798784 1 Li s - 103 -5.340185 6 Li px 98 -5.228191 6 Li s - 105 -5.059808 6 Li pz 131 -4.967023 7 Li s - 73 -4.385811 5 Li s 53 3.280354 4 H s - 33 3.040547 2 H s 69 -2.438495 5 Li s - - Vector 46 Occ=0.000000D+00 E= 1.368022D-02 - MO Center= -8.5D-01, -2.8D+00, -8.6D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.656028 1 Li s 102 -4.506063 6 Li s - 105 3.215687 6 Li pz 15 3.093409 1 Li px - 33 -2.819187 2 H s 53 2.505466 4 H s - 131 -2.231590 7 Li s 127 1.838156 7 Li s - 11 -1.783351 1 Li px 103 -1.631066 6 Li px - - Vector 47 Occ=0.000000D+00 E= 1.611154D-02 - MO Center= -4.7D-01, -8.0D-01, -4.7D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.209236 1 Li s 102 -15.520342 6 Li s - 131 -13.836560 7 Li s 73 -12.305980 5 Li s - 10 -5.871579 1 Li s 17 5.660203 1 Li pz - 15 4.171841 1 Li px 16 4.012576 1 Li py - 103 3.265844 6 Li px 76 -3.157096 5 Li pz - - Vector 48 Occ=0.000000D+00 E= 1.998003D-02 - MO Center= -3.6D-01, -1.3D+00, -2.7D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.054706 5 Li s 131 -7.691863 7 Li s - 53 6.873270 4 H s 33 -6.580222 2 H s - 69 -4.501489 5 Li s 127 4.257814 7 Li s - 15 -2.557938 1 Li px 17 2.548983 1 Li pz - 76 1.423317 5 Li pz 74 -1.324057 5 Li px - - Vector 49 Occ=0.000000D+00 E= 2.593524D-02 - MO Center= -1.2D-01, -1.7D+00, -6.4D-02, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.509813 6 Li s 14 -16.237528 1 Li s - 98 -8.344895 6 Li s 131 -7.991465 7 Li s - 73 -7.776057 5 Li s 10 6.299995 1 Li s - 103 -4.774797 6 Li px 105 -4.752701 6 Li pz - 15 -3.473116 1 Li px 17 -3.308472 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.915948D-02 - MO Center= -5.3D-01, -9.1D-01, -6.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.983424 5 Li s 131 -6.294710 7 Li s - 17 4.436721 1 Li pz 15 -4.256350 1 Li px - 74 -2.571441 5 Li px 134 2.260522 7 Li pz - 101 1.871825 6 Li pz 103 1.718901 6 Li px - 99 -1.676853 6 Li px 72 1.601199 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 2.983917D-02 - MO Center= -4.6D-01, -6.8D-01, -1.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.937806 1 Li s 131 -3.866571 7 Li s - 98 3.589565 6 Li s 69 -1.625515 5 Li s - 100 1.524036 6 Li py 127 -1.448670 7 Li s - 128 -1.430781 7 Li px 73 -1.372212 5 Li s - 129 -1.262774 7 Li py 99 -1.252784 6 Li px - - Vector 52 Occ=0.000000D+00 E= 4.055359D-02 - MO Center= -5.5D-01, -9.2D-01, -6.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.425100 5 Li s 131 -38.426431 7 Li s - 15 -15.489481 1 Li px 17 15.478713 1 Li pz - 69 -5.677266 5 Li s 127 5.631867 7 Li s - 74 -5.574641 5 Li px 76 5.450159 5 Li pz - 134 5.402649 7 Li pz 132 -5.215543 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.172352D-02 - MO Center= -9.0D-01, -2.6D+00, -6.5D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.793604 1 Li s 131 -13.555306 7 Li s - 73 -8.341358 5 Li s 102 -6.707829 6 Li s - 10 -2.923347 1 Li s 134 2.686800 7 Li pz - 17 2.641302 1 Li pz 132 -2.169476 7 Li px - 127 2.033686 7 Li s 98 -2.004554 6 Li s - - Vector 54 Occ=0.000000D+00 E= 4.611312D-02 - MO Center= -1.4D+00, -8.3D-01, -1.4D+00, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.230157 1 Li s 73 -15.569470 5 Li s - 131 -14.979750 7 Li s 10 -6.796005 1 Li s - 102 6.730232 6 Li s 98 -4.407990 6 Li s - 69 3.771474 5 Li s 127 3.533013 7 Li s - 74 3.431310 5 Li px 134 3.391336 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.507297D-02 - MO Center= 2.6D-02, -1.1D+00, -3.2D-02, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.693719 2 H s 53 -5.240359 4 H s - 69 2.599945 5 Li s 127 -2.496664 7 Li s - 17 1.942821 1 Li pz 15 -1.917842 1 Li px - 131 -1.909709 7 Li s 73 1.621572 5 Li s - 72 1.594250 5 Li pz 128 -1.549186 7 Li px - - Vector 56 Occ=0.000000D+00 E= 5.699523D-02 - MO Center= 2.8D-01, -1.5D+00, 1.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.488308 4 H s 33 9.160203 2 H s - 98 -8.113468 6 Li s 14 -7.023545 1 Li s - 10 5.552090 1 Li s 73 5.377407 5 Li s - 131 5.298789 7 Li s 69 -4.398713 5 Li s - 127 -3.942473 7 Li s 102 -3.497435 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.595349D-02 - MO Center= -1.5D-01, -6.6D-01, -8.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 6.055081 1 Li s 33 -5.339155 2 H s - 53 -4.631675 4 H s 11 3.569514 1 Li px - 73 3.105471 5 Li s 127 2.687196 7 Li s - 131 -2.397299 7 Li s 15 -1.789628 1 Li px - 69 -1.712854 5 Li s 70 1.364625 5 Li px - - Vector 58 Occ=0.000000D+00 E= 7.629988D-02 - MO Center= 1.1D-01, 1.6D+00, 2.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.146096 6 Li s 73 -6.138800 5 Li s - 33 5.968478 2 H s 53 5.845718 4 H s - 131 -4.311509 7 Li s 150 -3.713150 8 H s - 127 -3.599687 7 Li s 43 3.234932 3 H s - 69 -2.417656 5 Li s 103 -2.392046 6 Li px - - Vector 59 Occ=0.000000D+00 E= 7.752626D-02 - MO Center= -1.2D+00, -1.4D+00, -4.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.700922 7 Li s 69 6.323934 5 Li s - 73 -6.215109 5 Li s 127 -5.719606 7 Li s - 13 5.157496 1 Li pz 17 -3.657433 1 Li pz - 53 -3.440078 4 H s 11 -3.362036 1 Li px - 15 3.315752 1 Li px 10 2.929060 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.564740D-02 - MO Center= 1.8D-01, 3.6D-01, 2.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.094226 1 Li s 102 -4.716693 6 Li s - 98 -4.092093 6 Li s 10 3.217393 1 Li s - 150 2.593454 8 H s 43 -2.486130 3 H s - 32 -1.626033 2 H s 99 1.611098 6 Li px - 101 1.529929 6 Li pz 52 -1.518233 4 H s - - Vector 61 Occ=0.000000D+00 E= 9.893301D-02 - MO Center= -4.4D-01, -1.1D+00, -5.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.574853 4 H s 33 2.386236 2 H s - 131 -1.514982 7 Li s 73 1.032242 5 Li s - 52 0.964092 4 H s 32 -0.871225 2 H s - 13 -0.585842 1 Li pz 85 0.582739 5 Li dxz - 143 -0.559978 7 Li dxz 11 0.489480 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.235019D-01 - MO Center= -5.8D-01, -1.3D+00, -9.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.763677 7 Li s 73 4.559531 5 Li s - 69 -4.118700 5 Li s 127 3.989010 7 Li s - 53 3.764741 4 H s 33 -2.949297 2 H s - 13 -2.729914 1 Li pz 11 2.511732 1 Li px - 17 2.301222 1 Li pz 15 -2.086870 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.253246D-01 - MO Center= -3.3D-01, -1.3D+00, -3.6D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.327267 2 H s 53 3.369249 4 H s - 10 -2.428568 1 Li s 14 2.407411 1 Li s - 94 -1.499889 6 Li s 11 -1.180321 1 Li px - 95 1.132840 6 Li px 127 -1.096609 7 Li s - 73 -1.043210 5 Li s 124 -0.991576 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337348D-01 - MO Center= -1.4D-01, -1.3D+00, -6.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.232235 4 H s 33 -5.659065 2 H s - 11 -1.196041 1 Li px 13 1.121663 1 Li pz - 97 1.085086 6 Li pz 65 -1.060969 5 Li s - 68 -1.008156 5 Li pz 95 -0.979592 6 Li px - 123 0.914636 7 Li s 124 0.876502 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.413659D-01 - MO Center= -4.9D-01, -1.2D+00, -6.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.505248 1 Li s 33 2.042929 2 H s - 53 1.460161 4 H s 98 -1.274025 6 Li s - 73 -0.853549 5 Li s 7 -0.768929 1 Li px - 131 -0.768768 7 Li s 102 -0.759258 6 Li s - 127 -0.758737 7 Li s 9 -0.747317 1 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.578692D-01 - MO Center= -6.9D-01, -1.1D+00, -6.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -2.613018 6 Li s 33 2.421568 2 H s - 53 2.399006 4 H s 10 2.024267 1 Li s - 102 -1.937706 6 Li s 73 1.268416 5 Li s - 131 1.158887 7 Li s 145 1.022763 7 Li dyz - 84 1.010352 5 Li dxy 69 -0.832043 5 Li s - - Vector 67 Occ=0.000000D+00 E= 1.821472D-01 - MO Center= -5.5D-01, -9.9D-01, -8.4D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.321504 6 Li s 14 -4.493246 1 Li s - 10 2.040566 1 Li s 98 -1.854481 6 Li s - 53 1.379273 4 H s 142 -1.136386 7 Li dxy - 103 -0.974942 6 Li px 105 -0.876384 6 Li pz - 17 -0.803964 1 Li pz 113 -0.796888 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.830484D-01 - MO Center= 2.5D-01, -1.1D+00, -1.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.959933 6 Li s 14 -1.697375 1 Li s - 33 1.159472 2 H s 87 -1.148122 5 Li dyz - 116 -1.086348 6 Li dyz 10 0.801757 1 Li s - 145 0.726180 7 Li dyz 98 -0.715045 6 Li s - 113 0.718507 6 Li dxy 52 -0.696847 4 H s - - Vector 69 Occ=0.000000D+00 E= 2.076589D-01 - MO Center= 1.1D-03, -1.3D+00, -3.2D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.658663 2 H s 53 3.571562 4 H s - 69 -3.119706 5 Li s 127 -2.972633 7 Li s - 10 2.113690 1 Li s 94 -1.850731 6 Li s - 14 1.660758 1 Li s 102 1.617093 6 Li s - 73 -1.472263 5 Li s 114 1.233947 6 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.240819D-01 - MO Center= -3.4D-01, -1.5D+00, -5.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.216161 4 H s 33 8.492461 2 H s - 98 -7.689703 6 Li s 102 2.731832 6 Li s - 6 -2.406206 1 Li s 94 -2.254990 6 Li s - 65 -1.773612 5 Li s 123 -1.602965 7 Li s - 101 1.581185 6 Li pz 14 -1.512219 1 Li s - - Vector 71 Occ=0.000000D+00 E= 2.250119D-01 - MO Center= 4.4D-01, -1.1D+00, 4.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.104185 1 Li s 98 -5.954601 6 Li s - 53 3.070132 4 H s 73 -3.040620 5 Li s - 131 -2.971766 7 Li s 33 2.470743 2 H s - 99 1.469549 6 Li px 101 1.396672 6 Li pz - 52 1.265191 4 H s 127 1.239671 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.314966D-01 - MO Center= -6.3D-01, -1.4D+00, -4.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.707231 7 Li s 73 -4.192183 5 Li s - 17 -2.891753 1 Li pz 15 2.693078 1 Li px - 33 2.667384 2 H s 53 -2.149184 4 H s - 127 1.054745 7 Li s 69 -1.006474 5 Li s - 7 0.981406 1 Li px 9 -0.975294 1 Li pz - - Vector 73 Occ=0.000000D+00 E= 2.450669D-01 - MO Center= -1.6D-01, -1.2D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.960892 2 H s 53 -4.551049 4 H s - 32 2.623125 2 H s 52 -2.493500 4 H s - 69 2.389551 5 Li s 127 -2.329054 7 Li s - 95 1.549156 6 Li px 124 -1.478941 7 Li px - 68 1.443613 5 Li pz 97 -1.308899 6 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.533896D-01 - MO Center= -8.8D-01, -1.5D+00, -7.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.318473 2 H s 52 -1.908678 4 H s - 29 -1.270013 1 Li dzz 24 1.223441 1 Li dxx - 33 1.210029 2 H s 73 -1.107431 5 Li s - 53 -1.037901 4 H s 95 0.964505 6 Li px - 124 -0.796849 7 Li px 97 -0.771495 6 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.594689D-01 - MO Center= -1.5D-01, -1.4D+00, -1.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.409039 1 Li s 102 -4.357014 6 Li s - 52 1.454943 4 H s 113 1.292442 6 Li dxy - 116 1.278847 6 Li dyz 25 1.119221 1 Li dxy - 32 1.086165 2 H s 28 1.067347 1 Li dyz - 27 0.980525 1 Li dyy 6 -0.862387 1 Li s - - Vector 76 Occ=0.000000D+00 E= 2.900453D-01 - MO Center= 5.0D-01, -1.1D+00, 2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.133354 6 Li s 94 -5.769953 6 Li s - 52 4.265196 4 H s 53 4.122350 4 H s - 14 -4.020622 1 Li s 97 3.975734 6 Li pz - 95 3.860455 6 Li px 32 3.672332 2 H s - 33 3.445215 2 H s 65 -2.802242 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.948232D-01 - MO Center= -3.5D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.372617 1 Li s 102 -8.965245 6 Li s - 10 -6.209786 1 Li s 6 -4.351108 1 Li s - 131 -4.321383 7 Li s 9 -3.664196 1 Li pz - 7 -3.606297 1 Li px 53 3.523257 4 H s - 73 -3.493444 5 Li s 95 -2.921029 6 Li px - - Vector 78 Occ=0.000000D+00 E= 3.047073D-01 - MO Center= -3.1D-01, -1.4D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.370894 2 H s 53 -6.498382 4 H s - 32 5.938197 2 H s 52 -5.263941 4 H s - 73 -4.673089 5 Li s 97 -3.428441 6 Li pz - 124 -3.364278 7 Li px 131 3.280112 7 Li s - 68 3.190913 5 Li pz 95 3.190718 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.198094D-01 - MO Center= -8.0D-01, -1.2D+00, -8.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.556827 5 Li s 131 -4.188211 7 Li s - 15 -1.959986 1 Li px 17 1.937552 1 Li pz - 69 -1.864360 5 Li s 9 -1.695600 1 Li pz - 127 1.680915 7 Li s 7 1.584672 1 Li px - 25 1.554247 1 Li dxy 28 -1.554732 1 Li dyz - - Vector 80 Occ=0.000000D+00 E= 3.438541D-01 - MO Center= -5.2D-01, -8.2D-02, -3.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.625241 1 Li s 131 -5.320106 7 Li s - 73 -5.079792 5 Li s 10 -3.926040 1 Li s - 123 3.016836 7 Li s 65 2.909612 5 Li s - 127 2.888412 7 Li s 102 -2.781011 6 Li s - 69 2.734116 5 Li s 33 -2.513034 2 H s - - Vector 81 Occ=0.000000D+00 E= 3.533874D-01 - MO Center= 7.0D-02, 1.8D+00, 9.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.702960 6 Li s 131 -4.630415 7 Li s - 73 -4.599353 5 Li s 98 -2.640536 6 Li s - 53 2.247089 4 H s 33 2.040764 2 H s - 14 -1.955077 1 Li s 103 -1.956875 6 Li px - 123 1.957321 7 Li s 105 -1.929632 6 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.623129D-01 - MO Center= -4.1D-01, -7.0D-01, -4.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.546316 4 H s 14 -2.272613 1 Li s - 33 2.220110 2 H s 131 2.155152 7 Li s - 6 2.030867 1 Li s 10 2.025739 1 Li s - 102 -1.816645 6 Li s 73 1.373646 5 Li s - 27 -1.198683 1 Li dyy 69 -1.055627 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.787001D-01 - MO Center= 7.2D-02, -9.1D-01, -7.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.735634 5 Li s 131 -11.014851 7 Li s - 15 -4.482399 1 Li px 17 4.296837 1 Li pz - 33 3.035264 2 H s 65 -2.963995 5 Li s - 53 -2.892065 4 H s 123 2.851379 7 Li s - 76 1.944537 5 Li pz 14 -1.900295 1 Li s - - Vector 84 Occ=0.000000D+00 E= 3.802039D-01 - MO Center= -7.8D-01, -1.2D+00, 2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.985326 1 Li s 131 -6.521730 7 Li s - 94 -2.848591 6 Li s 98 -1.883827 6 Li s - 73 -1.569341 5 Li s 117 1.463179 6 Li dzz - 115 1.431118 6 Li dyy 17 1.388570 1 Li pz - 123 1.279337 7 Li s 112 1.226124 6 Li dxx - - Vector 85 Occ=0.000000D+00 E= 3.908999D-01 - MO Center= -2.6D-01, -1.0D+00, 2.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.672826 7 Li s 53 2.478570 4 H s - 73 -1.805804 5 Li s 33 -1.712897 2 H s - 102 -1.096976 6 Li s 15 1.022948 1 Li px - 88 -0.791350 5 Li dzz 117 -0.781881 6 Li dzz - 17 -0.724629 1 Li pz 99 -0.670945 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.912852D-01 - MO Center= -8.0D-02, -1.2D+00, -5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.820256 6 Li s 14 -3.397890 1 Li s - 33 -2.322148 2 H s 53 -1.766525 4 H s - 94 -1.196620 6 Li s 66 1.168204 5 Li px - 17 -1.079137 1 Li pz 73 -1.036107 5 Li s - 126 1.001716 7 Li pz 115 0.986555 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.925189D-01 - MO Center= 3.9D-01, -1.2D-01, 4.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.212464 6 Li s 73 -1.892213 5 Li s - 94 -1.527552 6 Li s 98 -1.236429 6 Li s - 115 1.020663 6 Li dyy 131 -1.020665 7 Li s - 112 1.004401 6 Li dxx 117 0.830817 6 Li dzz - 96 0.776991 6 Li py 105 -0.740271 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.011635D-01 - MO Center= -3.8D-01, -7.9D-01, -5.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.897416 5 Li py 95 0.883587 6 Li px - 32 0.801642 2 H s 126 0.792653 7 Li pz - 125 -0.749451 7 Li py 63 -0.738392 5 Li py - 73 0.725719 5 Li s 71 -0.661730 5 Li py - 52 -0.656382 4 H s 121 0.655841 7 Li py - - Vector 89 Occ=0.000000D+00 E= 4.049774D-01 - MO Center= -2.8D-01, -1.2D+00, -2.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.718701 2 H s 53 2.683286 4 H s - 102 2.632675 6 Li s 14 -1.768400 1 Li s - 97 1.761771 6 Li pz 98 -1.663750 6 Li s - 95 1.594122 6 Li px 26 1.470205 1 Li dxz - 7 1.406200 1 Li px 117 -1.330973 6 Li dzz - - Vector 90 Occ=0.000000D+00 E= 4.238457D-01 - MO Center= -5.8D-01, -1.3D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 3.134291 6 Li pz 73 2.754140 5 Li s - 7 2.617704 1 Li px 26 2.472763 1 Li dxz - 53 2.443252 4 H s 102 -2.333978 6 Li s - 117 -2.140130 6 Li dzz 52 2.069974 4 H s - 114 -1.702764 6 Li dxz 96 1.268793 6 Li py - - Vector 91 Occ=0.000000D+00 E= 4.253215D-01 - MO Center= 7.9D-02, -1.3D+00, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 3.298808 6 Li px 131 2.765326 7 Li s - 33 2.728469 2 H s 9 2.549678 1 Li pz - 32 2.276359 2 H s 112 -2.192278 6 Li dxx - 26 2.091397 1 Li dxz 102 -1.663200 6 Li s - 114 -1.485489 6 Li dxz 66 -1.180581 5 Li px - - Vector 92 Occ=0.000000D+00 E= 4.435365D-01 - MO Center= -9.0D-01, -1.6D+00, -9.1D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.257305 4 H s 33 -2.105826 2 H s - 14 2.078213 1 Li s 26 1.962701 1 Li dxz - 8 -1.623750 1 Li py 98 1.235516 6 Li s - 9 1.210743 1 Li pz 32 -1.166796 2 H s - 68 1.159533 5 Li pz 4 1.150650 1 Li py - - Vector 93 Occ=0.000000D+00 E= 4.581853D-01 - MO Center= 6.9D-01, 3.9D+00, 7.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.602130 7 Li s 73 1.589831 5 Li s - 17 0.517879 1 Li pz 15 -0.512808 1 Li px - 154 -0.406887 8 H px 47 -0.403112 3 H px - 156 0.402833 8 H pz 49 0.398069 3 H pz - 9 0.385878 1 Li pz 53 -0.374108 4 H s - - Vector 94 Occ=0.000000D+00 E= 4.628308D-01 - MO Center= -6.0D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.758101 4 H s 33 5.676313 2 H s - 52 4.117159 4 H s 98 -4.096730 6 Li s - 32 4.000170 2 H s 68 -3.436916 5 Li pz - 26 -3.317445 1 Li dxz 124 -3.272252 7 Li px - 88 -2.969217 5 Li dzz 141 -2.842365 7 Li dxx - - Vector 95 Occ=0.000000D+00 E= 4.742562D-01 - MO Center= -6.8D-01, -1.6D+00, -7.1D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.300949 2 H s 52 -5.301231 4 H s - 7 4.474358 1 Li px 9 -4.177431 1 Li pz - 131 3.893505 7 Li s 73 -3.820141 5 Li s - 11 -2.606408 1 Li px 13 2.560392 1 Li pz - 127 -2.541334 7 Li s 69 2.470363 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.838725D-01 - MO Center= -5.2D-01, -8.9D-01, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.967181 1 Li dzz 24 3.938677 1 Li dxx - 32 -3.760283 2 H s 52 -3.463088 4 H s - 98 3.228611 6 Li s 6 -2.591299 1 Li s - 9 2.537002 1 Li pz 7 2.363573 1 Li px - 27 2.110118 1 Li dyy 10 -1.944574 1 Li s - - Vector 97 Occ=0.000000D+00 E= 5.049493D-01 - MO Center= 4.8D-01, 2.7D+00, 4.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.579791 6 Li s 98 -3.798553 6 Li s - 53 2.573469 4 H s 33 2.411919 2 H s - 73 -2.104603 5 Li s 97 2.106666 6 Li pz - 131 -2.104457 7 Li s 95 1.936847 6 Li px - 149 1.727334 8 H s 29 1.675142 1 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782249D+00 - MO Center= 1.5D+00, -1.0D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586877 5 Li s 61 0.437423 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781750D+00 - MO Center= -3.0D+00, -1.0D+00, 1.5D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586887 7 Li s 119 0.437400 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771378D+00 - MO Center= 1.0D+00, -1.1D+00, 9.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587256 6 Li s 90 0.435121 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.750398D+00 - MO Center= -1.1D+00, -1.8D+00, -1.0D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587350 1 Li s 2 0.433195 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.451382D-01 - MO Center= 7.5D-01, 4.1D+00, 7.7D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.247029 3 H s 148 0.247088 8 H s - 42 0.193852 3 H s 149 0.185902 8 H s - 40 0.181465 3 H s 147 0.181157 8 H s - 102 0.166927 6 Li s - - Vector 6 Occ=1.000000D+00 E=-2.906511D-01 - MO Center= 6.6D-02, -1.3D+00, -6.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.320796 4 H s 32 0.301684 2 H s - 94 0.173955 6 Li s 6 0.172662 1 Li s - 51 0.173386 4 H s 31 0.163691 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.632759D-01 - MO Center= -4.2D-02, -1.3D+00, 4.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350632 2 H s 52 -0.335137 4 H s - 31 0.192166 2 H s 51 -0.183977 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.589578D-01 - MO Center= -5.6D-02, -8.2D-01, -2.0D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.532268 5 Li s 65 0.485929 5 Li s - 127 0.373424 7 Li s 123 0.336854 7 Li s - 102 -0.248611 6 Li s 53 -0.244127 4 H s - 73 0.242716 5 Li s 68 -0.217866 5 Li pz - 33 -0.154485 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.555491D-01 - MO Center= -1.9D+00, -7.9D-01, 3.1D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.615739 7 Li s 73 -0.554272 5 Li s - 127 0.491626 7 Li s 123 0.482277 7 Li s - 65 -0.337576 5 Li s 69 -0.338571 5 Li s - 33 -0.269582 2 H s 124 -0.239784 7 Li px - 15 0.236233 1 Li px 17 -0.225810 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.453676D-01 - MO Center= 1.7D+00, -8.7D-01, 1.6D+00, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.655877 6 Li s 102 0.413661 6 Li s - 14 -0.337496 1 Li s 94 0.326521 6 Li s - 6 -0.196733 1 Li s 10 -0.194446 1 Li s - 99 0.169389 6 Li px 101 0.153616 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.268484D-01 - MO Center= -4.5D-01, -2.4D+00, -5.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.804777 1 Li s 10 0.597409 1 Li s - 102 -0.312791 6 Li s 33 -0.265823 2 H s - 98 0.262863 6 Li s 53 -0.258292 4 H s - 131 -0.209340 7 Li s 73 -0.202014 5 Li s - 100 -0.188272 6 Li py 71 -0.172353 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.205686D-01 - MO Center= -7.1D-01, -7.8D-01, -8.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.716631 1 Li s 10 0.645086 1 Li s - 131 -0.352984 7 Li s 73 -0.336739 5 Li s - 100 0.227892 6 Li py 70 -0.205457 5 Li px - 130 -0.187287 7 Li pz 53 -0.166564 4 H s - 6 0.154537 1 Li s 101 0.152149 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.088923D-01 - MO Center= -4.2D-02, -8.1D-01, -5.8D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.694727 7 Li s 53 -0.674482 4 H s - 73 0.657030 5 Li s 33 0.638806 2 H s - 101 -0.410368 6 Li pz 99 0.398595 6 Li px - 17 0.346335 1 Li pz 15 -0.329491 1 Li px - 70 0.225470 5 Li px 130 -0.218252 7 Li pz - - Vector 14 Occ=0.000000D+00 E=-1.028557D-01 - MO Center= -5.0D-01, -1.4D+00, -4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.436930 5 Li py 129 -0.429076 7 Li py - 73 -0.368875 5 Li s 131 0.346096 7 Li s - 70 -0.221151 5 Li px 130 0.219254 7 Li pz - 99 -0.194664 6 Li px 101 0.189900 6 Li pz - 17 -0.178558 1 Li pz 15 0.177521 1 Li px - - Vector 15 Occ=0.000000D+00 E=-9.111920D-02 - MO Center= 6.3D-01, -6.7D-01, 6.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.416146 1 Li s 102 -1.321837 6 Li s - 100 -0.960391 6 Li py 43 0.914785 3 H s - 150 -0.788841 8 H s 98 0.633418 6 Li s - 33 -0.629777 2 H s 53 -0.601543 4 H s - 12 0.293896 1 Li py 104 -0.282658 6 Li py - - Vector 16 Occ=0.000000D+00 E=-8.850818D-02 - MO Center= -6.8D-02, -5.7D-01, 3.2D-03, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.117237 6 Li s 14 -1.692122 1 Li s - 33 -0.873609 2 H s 53 -0.859837 4 H s - 69 0.582938 5 Li s 127 0.559682 7 Li s - 72 0.551679 5 Li pz 128 0.536146 7 Li px - 103 -0.478046 6 Li px 105 -0.448006 6 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.606401D-02 - MO Center= 4.4D-01, -9.8D-01, 3.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.368462 5 Li s 53 -1.285088 4 H s - 33 1.274551 2 H s 131 -1.241037 7 Li s - 101 -0.847938 6 Li pz 99 0.822172 6 Li px - 70 -0.491991 5 Li px 130 0.468656 7 Li pz - 74 -0.387305 5 Li px 134 0.367546 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.325799D-02 - MO Center= 3.4D-01, 7.5D-02, 3.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.616811 6 Li s 73 -2.532227 5 Li s - 131 -2.434164 7 Li s 150 1.054177 8 H s - 43 -0.941332 3 H s 105 -0.731176 6 Li pz - 103 -0.724181 6 Li px 76 -0.687460 5 Li pz - 12 -0.675275 1 Li py 132 -0.675636 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.008596D-02 - MO Center= 1.4D+00, -7.2D-01, 1.3D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.217177 1 Li s 102 -6.273705 6 Li s - 15 1.174962 1 Li px 17 1.105141 1 Li pz - 150 -1.042941 8 H s 43 1.010430 3 H s - 33 -0.741097 2 H s 53 -0.698350 4 H s - 73 -0.655185 5 Li s 105 0.647362 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.793805D-02 - MO Center= -6.4D-01, -1.5D-01, -5.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.700012 1 Li s 98 -1.155270 6 Li s - 17 0.686981 1 Li pz 131 -0.679011 7 Li s - 102 0.637391 6 Li s 12 0.601400 1 Li py - 15 0.590344 1 Li px 71 -0.530778 5 Li py - 129 -0.526344 7 Li py 104 0.487246 6 Li py - - Vector 21 Occ=0.000000D+00 E=-6.259167D-02 - MO Center= 1.7D-01, -8.8D-01, 6.5D-02, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.787761 1 Li s 73 -3.156565 5 Li s - 131 -3.077906 7 Li s 102 2.633801 6 Li s - 98 2.106001 6 Li s 53 -1.589182 4 H s - 33 -1.571291 2 H s 43 -1.440825 3 H s - 150 1.069430 8 H s 99 -0.760005 6 Li px - - Vector 22 Occ=0.000000D+00 E=-5.738106D-02 - MO Center= 5.4D-01, -1.3D-01, 3.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.619719 5 Li s 131 -3.497022 7 Li s - 105 1.678493 6 Li pz 103 -1.550004 6 Li px - 101 1.275577 6 Li pz 76 1.264986 5 Li pz - 132 -1.262264 7 Li px 99 -1.228557 6 Li px - 128 -0.843407 7 Li px 72 0.813526 5 Li pz - - Vector 23 Occ=0.000000D+00 E=-5.410736D-02 - MO Center= -1.2D+00, -1.3D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.036759 7 Li s 102 -1.664354 6 Li s - 73 1.412217 5 Li s 14 -0.915808 1 Li s - 98 0.724137 6 Li s 15 -0.542289 1 Li px - 17 -0.542446 1 Li pz 103 0.526894 6 Li px - 10 0.506310 1 Li s 69 -0.471548 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.989481D-02 - MO Center= 1.9D+00, -2.0D-02, 1.6D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.339376 6 Li s 14 -11.386140 1 Li s - 10 -3.436301 1 Li s 103 -3.219465 6 Li px - 105 -2.948929 6 Li pz 98 2.620030 6 Li s - 131 -2.205469 7 Li s 150 2.012361 8 H s - 43 -2.001769 3 H s 15 -1.781604 1 Li px - - Vector 25 Occ=0.000000D+00 E=-4.938139D-02 - MO Center= -1.8D+00, -4.6D-01, -1.4D+00, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.729402 5 Li s 131 -4.242797 7 Li s - 76 1.753438 5 Li pz 132 -1.625780 7 Li px - 105 1.216474 6 Li pz 69 1.200461 5 Li s - 127 -1.177785 7 Li s 103 -1.048067 6 Li px - 72 0.955208 5 Li pz 128 -0.939662 7 Li px - - Vector 26 Occ=0.000000D+00 E=-4.744826D-02 - MO Center= -9.5D-01, -2.0D+00, -1.2D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.429674 1 Li s 73 -4.141715 5 Li s - 131 -3.960752 7 Li s 102 3.351797 6 Li s - 10 1.921858 1 Li s 74 1.310815 5 Li px - 134 1.271036 7 Li pz 105 -1.237839 6 Li pz - 16 1.124311 1 Li py 103 -1.086426 6 Li px - - Vector 27 Occ=0.000000D+00 E=-4.596279D-02 - MO Center= -6.3D-01, -2.2D+00, -2.9D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.855084 7 Li s 73 6.701282 5 Li s - 105 1.799880 6 Li pz 103 -1.494882 6 Li px - 17 1.483028 1 Li pz 15 -1.196744 1 Li px - 75 -1.129612 5 Li py 76 1.119507 5 Li pz - 132 -1.108954 7 Li px 133 1.078157 7 Li py - - Vector 28 Occ=0.000000D+00 E=-4.268126D-02 - MO Center= 2.6D-01, -9.7D-01, 4.0D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.547572 7 Li s 73 3.252543 5 Li s - 103 -2.040396 6 Li px 105 2.008568 6 Li pz - 132 -1.309540 7 Li px 76 1.241547 5 Li pz - 17 -1.027228 1 Li pz 15 0.989524 1 Li px - 75 0.866679 5 Li py 133 -0.861266 7 Li py - - Vector 29 Occ=0.000000D+00 E=-3.678675D-02 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.408949 6 Li s 131 -8.188598 7 Li s - 73 -7.431363 5 Li s 14 6.493274 1 Li s - 16 2.522651 1 Li py 132 -2.245414 7 Li px - 76 -2.208265 5 Li pz 104 -1.841599 6 Li py - 105 -1.279090 6 Li pz 43 -1.222341 3 H s - - Vector 30 Occ=0.000000D+00 E=-3.644804D-02 - MO Center= 4.4D-01, -1.7D-01, 4.8D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.383316 1 Li s 102 -22.598644 6 Li s - 73 -10.862849 5 Li s 131 -10.789989 7 Li s - 10 4.947416 1 Li s 16 4.953032 1 Li py - 15 4.471144 1 Li px 17 4.420400 1 Li pz - 103 4.130707 6 Li px 105 3.992366 6 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.277827D-02 - MO Center= -8.6D-01, -1.6D+00, -7.6D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.191579 1 Li s 102 -13.002033 6 Li s - 131 -8.447782 7 Li s 73 -8.322474 5 Li s - 15 4.652184 1 Li px 17 4.558683 1 Li pz - 98 -3.916845 6 Li s 10 3.760766 1 Li s - 132 -2.687927 7 Li px 76 -2.643003 5 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.045141D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.063542 6 Li s 73 -6.791548 5 Li s - 131 -3.741938 7 Li s 17 -2.347691 1 Li pz - 10 2.027317 1 Li s 98 2.033403 6 Li s - 69 -1.923347 5 Li s 127 -1.755239 7 Li s - 14 1.258034 1 Li s 74 1.185819 5 Li px - - Vector 33 Occ=0.000000D+00 E=-2.959356D-02 - MO Center= -1.7D+00, -5.0D-01, -1.8D+00, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 37.658937 6 Li s 14 -25.270623 1 Li s - 131 -6.933956 7 Li s 73 -5.802384 5 Li s - 105 -5.623128 6 Li pz 103 -5.586146 6 Li px - 15 -3.890394 1 Li px 17 -3.163762 1 Li pz - 132 -3.055502 7 Li px 76 -2.975556 5 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.687574D-02 - MO Center= 6.3D-01, -1.0D+00, 5.9D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 -4.673121 6 Li pz 103 4.580942 6 Li px - 131 3.572228 7 Li s 73 -2.789363 5 Li s - 74 -2.419282 5 Li px 134 2.269055 7 Li pz - 53 1.770430 4 H s 33 -1.656441 2 H s - 132 1.549379 7 Li px 76 -1.265194 5 Li pz - - Vector 35 Occ=0.000000D+00 E=-2.649823D-02 - MO Center= -1.3D+00, -1.6D+00, -1.7D+00, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 66.621269 5 Li s 131 -65.874963 7 Li s - 17 27.730060 1 Li pz 15 -27.507548 1 Li px - 74 -10.086163 5 Li px 134 9.998953 7 Li pz - 76 9.330459 5 Li pz 132 -8.923883 7 Li px - 75 -5.093830 5 Li py 133 5.040094 7 Li py - - Vector 36 Occ=0.000000D+00 E=-2.538277D-02 - MO Center= 8.9D-01, -2.9D-01, 1.3D+00, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.740629 1 Li s 131 -13.393649 7 Li s - 73 -9.938419 5 Li s 98 6.042625 6 Li s - 102 -5.451223 6 Li s 10 -4.111546 1 Li s - 33 -3.324886 2 H s 134 3.315336 7 Li pz - 53 -2.997147 4 H s 132 -2.789435 7 Li px - - Vector 37 Occ=0.000000D+00 E=-2.365761D-02 - MO Center= -1.6D+00, -1.8D+00, -1.5D+00, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -27.341304 7 Li s 73 26.134223 5 Li s - 17 16.948054 1 Li pz 15 -16.649539 1 Li px - 134 5.687013 7 Li pz 74 -5.434590 5 Li px - 133 3.018205 7 Li py 75 -2.879125 5 Li py - 53 -2.716295 4 H s 103 2.627770 6 Li px - - Vector 38 Occ=0.000000D+00 E=-2.252305D-02 - MO Center= 4.6D-01, -1.3D+00, 4.5D-01, r^2= 7.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.665939 6 Li s 73 -17.684934 5 Li s - 131 -17.485930 7 Li s 14 9.942036 1 Li s - 103 -5.048405 6 Li px 10 4.989937 1 Li s - 105 -4.928738 6 Li pz 98 -4.867008 6 Li s - 74 3.980855 5 Li px 134 3.994132 7 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.836471D-02 - MO Center= -8.2D-01, -8.9D-01, -9.1D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.058160 1 Li s 131 -24.900131 7 Li s - 73 -23.972312 5 Li s 16 6.139502 1 Li py - 134 5.475461 7 Li pz 74 5.328187 5 Li px - 132 -4.600136 7 Li px 76 -4.544783 5 Li pz - 102 4.059533 6 Li s 33 3.581015 2 H s - - Vector 40 Occ=0.000000D+00 E=-1.300581D-02 - MO Center= -4.6D-01, -8.2D-02, -3.5D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 10.120355 7 Li s 73 -9.068931 5 Li s - 127 -6.618742 7 Li s 69 6.526533 5 Li s - 13 4.948442 1 Li pz 11 -4.843763 1 Li px - 17 -4.335971 1 Li pz 15 4.171852 1 Li px - 130 2.750962 7 Li pz 70 -2.693288 5 Li px - - Vector 41 Occ=0.000000D+00 E=-9.756342D-03 - MO Center= -6.9D-01, -1.0D+00, -7.0D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 21.629827 1 Li s 73 -11.832725 5 Li s - 131 -11.338465 7 Li s 10 -5.255222 1 Li s - 98 5.275400 6 Li s 15 2.678949 1 Li px - 76 -2.490428 5 Li pz 17 2.473772 1 Li pz - 132 -2.419196 7 Li px 11 -1.827138 1 Li px - - Vector 42 Occ=0.000000D+00 E=-2.255039D-03 - MO Center= -2.0D-01, -1.6D+00, -3.7D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.152866 1 Li s 73 -1.611260 5 Li s - 131 -1.185805 7 Li s 10 -1.022042 1 Li s - 53 0.963490 4 H s 16 -0.896602 1 Li py - 33 0.796852 2 H s 43 -0.729341 3 H s - 71 0.714827 5 Li py 12 0.708157 1 Li py - - Vector 43 Occ=0.000000D+00 E= 7.487198D-03 - MO Center= 8.2D-01, -7.1D-01, -1.7D+00, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.627626 5 Li s 102 11.928870 6 Li s - 131 -11.568799 7 Li s 14 -10.839343 1 Li s - 53 5.212689 4 H s 15 -4.815186 1 Li px - 69 -4.496776 5 Li s 17 4.463208 1 Li pz - 103 -3.117519 6 Li px 10 -2.545917 1 Li s - - Vector 44 Occ=0.000000D+00 E= 7.992916D-03 - MO Center= -1.4D+00, -1.7D+00, 8.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.413355 5 Li s 131 -17.346766 7 Li s - 102 -10.723059 6 Li s 14 9.096402 1 Li s - 17 7.442993 1 Li pz 15 -6.499136 1 Li px - 33 -6.163450 2 H s 127 5.170578 7 Li s - 53 3.445911 4 H s 105 2.949007 6 Li pz - - Vector 45 Occ=0.000000D+00 E= 9.154286D-03 - MO Center= -8.8D-01, -2.8D+00, -7.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.674857 5 Li s 131 -18.114711 7 Li s - 17 12.066781 1 Li pz 15 -10.879063 1 Li px - 102 -4.105623 6 Li s 74 -3.402195 5 Li px - 134 3.264814 7 Li pz 33 -2.618718 2 H s - 53 2.557379 4 H s 103 2.471691 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.005802D-02 - MO Center= 3.4D-01, 1.7D-01, 2.6D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 26.636629 6 Li s 14 -21.391495 1 Li s - 15 -6.105352 1 Li px 131 -6.132278 7 Li s - 105 -5.021974 6 Li pz 103 -4.302819 6 Li px - 69 -3.914719 5 Li s 127 -2.981617 7 Li s - 73 2.419468 5 Li s 72 -2.286089 5 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.472435D-02 - MO Center= -1.0D+00, -1.9D-01, -8.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.700361 7 Li s 73 14.623994 5 Li s - 17 5.307511 1 Li pz 15 -4.978597 1 Li px - 134 2.663727 7 Li pz 53 2.558709 4 H s - 33 -2.504139 2 H s 74 -2.431905 5 Li px - 69 -2.376237 5 Li s 132 -2.306337 7 Li px - - Vector 48 Occ=0.000000D+00 E= 1.829378D-02 - MO Center= 6.0D-01, -1.1D+00, 5.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.756193 1 Li s 131 -22.422322 7 Li s - 73 -21.868061 5 Li s 102 20.325559 6 Li s - 98 -5.547959 6 Li s 76 -5.264676 5 Li pz - 132 -5.216997 7 Li px 16 3.195987 1 Li py - 134 2.923276 7 Li pz 105 -2.828232 6 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.325774D-02 - MO Center= -7.9D-01, -1.4D+00, -6.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.954442 1 Li s 102 -38.810947 6 Li s - 98 7.117722 6 Li s 103 6.516030 6 Li px - 15 6.202350 1 Li px 105 6.107717 6 Li pz - 17 5.842706 1 Li pz 10 -5.709746 1 Li s - 16 3.781343 1 Li py 73 -2.422696 5 Li s - - Vector 50 Occ=0.000000D+00 E= 2.866982D-02 - MO Center= -4.7D-01, -9.7D-01, -3.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.824232 1 Li s 131 -7.987657 7 Li s - 73 -7.046573 5 Li s 98 3.141715 6 Li s - 69 -1.762058 5 Li s 127 -1.509612 7 Li s - 134 1.494044 7 Li pz 100 1.463874 6 Li py - 10 -1.413164 1 Li s 74 1.394844 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.012443D-02 - MO Center= -4.3D-01, -9.8D-01, -1.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 2.888077 6 Li pz 131 -2.866789 7 Li s - 73 2.777399 5 Li s 103 -2.674448 6 Li px - 127 2.142231 7 Li s 69 -2.071113 5 Li s - 99 1.967566 6 Li px 101 -1.977302 6 Li pz - 128 1.908474 7 Li px 132 -1.887754 7 Li px - - Vector 52 Occ=0.000000D+00 E= 3.110755D-02 - MO Center= -6.2D-01, -1.4D+00, -7.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 43.671283 5 Li s 131 -42.941242 7 Li s - 17 18.148486 1 Li pz 15 -17.941538 1 Li px - 74 -6.427385 5 Li px 134 6.324208 7 Li pz - 76 5.628245 5 Li pz 53 -5.420944 4 H s - 132 -5.404226 7 Li px 33 4.993789 2 H s - - Vector 53 Occ=0.000000D+00 E= 3.585487D-02 - MO Center= -3.1D-01, -2.2D+00, -1.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.104139 1 Li s 131 -9.946980 7 Li s - 102 -9.267861 6 Li s 73 -6.823626 5 Li s - 33 4.001795 2 H s 98 -3.914576 6 Li s - 53 3.683182 4 H s 17 2.315892 1 Li pz - 134 2.162545 7 Li pz 12 1.706815 1 Li py - - Vector 54 Occ=0.000000D+00 E= 4.906445D-02 - MO Center= -7.9D-01, -1.4D+00, -8.1D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.196868 1 Li s 131 -14.633007 7 Li s - 73 -13.963500 5 Li s 10 -9.744700 1 Li s - 53 -5.781522 4 H s 33 -5.606550 2 H s - 69 5.133629 5 Li s 127 5.092605 7 Li s - 98 4.347507 6 Li s 134 3.182131 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.331231D-02 - MO Center= -7.3D-01, -1.2D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.814011 1 Li s 98 -8.216974 6 Li s - 131 -7.654692 7 Li s 73 -7.370528 5 Li s - 53 6.160060 4 H s 33 5.882117 2 H s - 102 2.792387 6 Li s 16 2.451973 1 Li py - 99 2.100102 6 Li px 101 2.105439 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.319413D-02 - MO Center= -7.5D-02, -8.7D-01, -1.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.763545 2 H s 53 -5.209011 4 H s - 69 4.334475 5 Li s 127 -4.241835 7 Li s - 73 -2.149358 5 Li s 72 1.814221 5 Li pz - 128 -1.775130 7 Li px 131 1.782706 7 Li s - 52 1.380570 4 H s 32 -1.364063 2 H s - - Vector 57 Occ=0.000000D+00 E= 7.177412D-02 - MO Center= -1.7D-01, 3.7D-01, -2.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.976597 1 Li s 102 4.733103 6 Li s - 14 -4.502765 1 Li s 53 -4.139612 4 H s - 33 -3.775494 2 H s 150 -2.116105 8 H s - 43 1.908549 3 H s 11 1.472335 1 Li px - 149 1.478705 8 H s 42 -1.438214 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.770358D-02 - MO Center= -1.2D-01, 4.5D-01, -1.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.862528 6 Li s 53 7.994795 4 H s - 33 7.732449 2 H s 73 -6.500575 5 Li s - 131 -5.803481 7 Li s 10 -3.483623 1 Li s - 127 -3.412507 7 Li s 69 -3.335064 5 Li s - 150 -3.220910 8 H s 43 2.765500 3 H s - - Vector 59 Occ=0.000000D+00 E= 8.676885D-02 - MO Center= -6.4D-01, -1.5D+00, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.707853 7 Li s 73 7.023603 5 Li s - 69 -5.643176 5 Li s 127 5.604622 7 Li s - 13 -4.494698 1 Li pz 11 4.281991 1 Li px - 17 3.651773 1 Li pz 15 -3.567246 1 Li px - 130 -2.111259 7 Li pz 70 2.041095 5 Li px - - Vector 60 Occ=0.000000D+00 E= 9.297604D-02 - MO Center= 1.4D-01, 5.1D-01, 1.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.993042 1 Li s 102 -5.609009 6 Li s - 98 -4.327742 6 Li s 10 3.190369 1 Li s - 150 2.803736 8 H s 43 -2.692181 3 H s - 33 1.548542 2 H s 99 1.554714 6 Li px - 149 -1.486073 8 H s 101 1.474072 6 Li pz - - Vector 61 Occ=0.000000D+00 E= 1.012064D-01 - MO Center= -4.6D-01, -1.1D+00, -5.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.404945 4 H s 33 3.305524 2 H s - 69 1.004016 5 Li s 127 -0.951644 7 Li s - 32 -0.674989 2 H s 73 -0.656670 5 Li s - 52 0.626870 4 H s 85 0.593886 5 Li dxz - 143 -0.582075 7 Li dxz 128 -0.531117 7 Li px - - Vector 62 Occ=0.000000D+00 E= 1.210359D-01 - MO Center= -6.6D-01, -1.3D+00, -8.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -4.259809 7 Li s 69 4.236707 5 Li s - 131 3.613392 7 Li s 53 -3.507265 4 H s - 73 -3.466377 5 Li s 33 3.143313 2 H s - 13 2.807211 1 Li pz 11 -2.665641 1 Li px - 17 -1.675567 1 Li pz 15 1.622579 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.270231D-01 - MO Center= -2.4D-01, -1.3D+00, -1.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.041507 1 Li s 33 -3.841265 2 H s - 53 -2.955088 4 H s 94 1.418223 6 Li s - 11 1.170973 1 Li px 13 1.152172 1 Li pz - 95 -1.043906 6 Li px 102 -0.983155 6 Li s - 14 -0.937609 1 Li s 73 0.927808 5 Li s - - Vector 64 Occ=0.000000D+00 E= 1.331722D-01 - MO Center= 2.3D-01, -1.2D+00, -7.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.832115 2 H s 53 -4.764183 4 H s - 11 1.831574 1 Li px 13 -1.705266 1 Li pz - 69 -1.084053 5 Li s 97 -0.935789 6 Li pz - 65 0.893653 5 Li s 123 -0.817977 7 Li s - 86 0.801822 5 Li dyy 127 0.801524 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.350116D-01 - MO Center= -1.1D+00, -1.2D+00, 9.3D-03, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.420623 4 H s 98 -1.407567 6 Li s - 127 -1.308451 7 Li s 33 0.994507 2 H s - 69 -0.877875 5 Li s 14 0.793715 1 Li s - 144 0.729199 7 Li dyy 10 0.721291 1 Li s - 9 -0.702999 1 Li pz 101 0.684346 6 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.492330D-01 - MO Center= -7.5D-01, -1.1D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.464981 4 H s 33 3.299335 2 H s - 98 -3.147951 6 Li s 10 1.789048 1 Li s - 102 -1.662067 6 Li s 145 1.042332 7 Li dyz - 84 1.032375 5 Li dxy 69 -1.016898 5 Li s - 73 1.011418 5 Li s 94 -0.939147 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.727674D-01 - MO Center= -4.3D-01, -9.6D-01, -3.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.472336 6 Li s 14 -3.111423 1 Li s - 10 1.953016 1 Li s 98 -1.941264 6 Li s - 131 -1.095191 7 Li s 73 -1.038928 5 Li s - 103 -0.963699 6 Li px 105 -0.949209 6 Li pz - 142 -0.915954 7 Li dxy 87 -0.859087 5 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.783786D-01 - MO Center= 1.1D-01, -1.1D+00, 5.5D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.242988 4 H s 33 1.195276 2 H s - 52 -1.117155 4 H s 32 1.052379 2 H s - 87 -0.987387 5 Li dyz 116 -0.946793 6 Li dyz - 142 0.919492 7 Li dxy 73 -0.897526 5 Li s - 113 0.894737 6 Li dxy 131 0.823388 7 Li s - - Vector 69 Occ=0.000000D+00 E= 2.058740D-01 - MO Center= -7.3D-02, -1.2D+00, -9.7D-02, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.919723 5 Li s 127 2.877929 7 Li s - 10 -2.361114 1 Li s 33 -2.024218 2 H s - 53 -1.839625 4 H s 72 1.157644 5 Li pz - 94 1.152305 6 Li s 114 -1.140736 6 Li dxz - 128 1.138216 7 Li px 85 -0.969224 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.219530D-01 - MO Center= -4.6D-01, -1.5D+00, -5.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 8.077718 4 H s 33 7.418061 2 H s - 98 -5.404233 6 Li s 14 -2.915480 1 Li s - 69 -2.154840 5 Li s 6 -2.120235 1 Li s - 94 -2.092172 6 Li s 127 -2.067884 7 Li s - 65 -1.679634 5 Li s 102 1.679548 6 Li s - - Vector 71 Occ=0.000000D+00 E= 2.256105D-01 - MO Center= 4.9D-01, -1.2D+00, 4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 7.863487 6 Li s 53 -6.029542 4 H s - 14 -5.353764 1 Li s 33 -4.943499 2 H s - 131 3.348442 7 Li s 73 2.452176 5 Li s - 101 -1.785947 6 Li pz 99 -1.711777 6 Li px - 52 -1.620226 4 H s 94 1.563293 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.314481D-01 - MO Center= -5.3D-01, -1.5D+00, -3.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.885441 5 Li s 131 -4.793197 7 Li s - 33 -4.020910 2 H s 17 2.884359 1 Li pz - 53 2.832007 4 H s 15 -2.804401 1 Li px - 9 1.399678 1 Li pz 7 -1.282479 1 Li px - 32 -1.212729 2 H s 52 1.076241 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.433116D-01 - MO Center= -1.4D-01, -1.1D+00, -1.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.908914 2 H s 53 -4.434675 4 H s - 69 3.144131 5 Li s 127 -3.143864 7 Li s - 32 2.413483 2 H s 52 -2.334412 4 H s - 73 -1.853858 5 Li s 124 -1.565985 7 Li px - 131 1.558661 7 Li s 68 1.540958 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.585632D-01 - MO Center= -3.0D-01, -1.3D+00, -2.8D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.909857 1 Li s 102 -3.852478 6 Li s - 53 -1.526635 4 H s 33 -1.319713 2 H s - 116 1.190555 6 Li dyz 113 1.182667 6 Li dxy - 28 1.131826 1 Li dyz 25 1.119946 1 Li dxy - 27 1.023307 1 Li dyy 98 0.994548 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.615799D-01 - MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.067633 2 H s 52 -1.988868 4 H s - 24 1.477848 1 Li dxx 29 -1.425577 1 Li dzz - 33 1.194638 2 H s 53 -1.015656 4 H s - 95 0.830081 6 Li px 124 -0.724754 7 Li px - 68 0.712468 5 Li pz 7 0.682312 1 Li px - - Vector 76 Occ=0.000000D+00 E= 2.782133D-01 - MO Center= 2.7D-01, -1.1D+00, -4.2D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.684877 6 Li s 94 5.306647 6 Li s - 52 -4.775056 4 H s 53 -4.525581 4 H s - 32 -4.014454 2 H s 33 -3.737299 2 H s - 97 -3.631810 6 Li pz 95 -3.434556 6 Li px - 65 3.201679 5 Li s 14 3.058023 1 Li s - - Vector 77 Occ=0.000000D+00 E= 2.920035D-01 - MO Center= -5.3D-02, -1.2D+00, -4.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.011382 1 Li s 102 -9.285155 6 Li s - 131 -5.692364 7 Li s 53 5.342767 4 H s - 10 -4.639381 1 Li s 95 -4.308648 6 Li px - 52 4.166354 4 H s 6 -3.781600 1 Li s - 9 -3.488802 1 Li pz 7 -3.272767 1 Li px - - Vector 78 Occ=0.000000D+00 E= 2.943205D-01 - MO Center= -6.4D-01, -1.4D+00, -1.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.319168 1 Li s 73 -7.054282 5 Li s - 33 6.991734 2 H s 32 5.672066 2 H s - 102 -4.986027 6 Li s 97 -3.983048 6 Li pz - 53 -3.722061 4 H s 52 -3.367444 4 H s - 124 -3.254698 7 Li px 10 -3.126539 1 Li s - - Vector 79 Occ=0.000000D+00 E= 3.245435D-01 - MO Center= -7.7D-01, -1.2D+00, -8.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.460108 5 Li s 131 -4.948591 7 Li s - 15 -2.301775 1 Li px 17 2.301938 1 Li pz - 69 -2.111689 5 Li s 127 1.930778 7 Li s - 9 -1.655013 1 Li pz 28 -1.531151 1 Li dyz - 7 1.517110 1 Li px 25 1.497970 1 Li dxy - - Vector 80 Occ=0.000000D+00 E= 3.314226D-01 - MO Center= -8.3D-01, -8.5D-01, -5.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.769907 1 Li s 131 -7.412306 7 Li s - 73 -6.424974 5 Li s 10 -3.390469 1 Li s - 123 2.835730 7 Li s 102 2.798159 6 Li s - 65 2.488010 5 Li s 26 2.147106 1 Li dxz - 127 1.922859 7 Li s 69 1.530118 5 Li s - - Vector 81 Occ=0.000000D+00 E= 3.469475D-01 - MO Center= 3.3D-02, 1.8D+00, 1.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.104399 6 Li s 14 -7.795837 1 Li s - 98 -3.238433 6 Li s 33 2.876007 2 H s - 53 2.735981 4 H s 6 2.091991 1 Li s - 103 -1.775076 6 Li px 105 -1.712613 6 Li pz - 95 1.703990 6 Li px 94 -1.589221 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.583225D-01 - MO Center= -2.7D-01, -8.1D-01, -5.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.346564 7 Li s 73 12.340947 5 Li s - 17 4.944707 1 Li pz 15 -4.825926 1 Li px - 53 -4.662036 4 H s 33 3.928904 2 H s - 52 -2.522946 4 H s 32 2.435531 2 H s - 123 2.298778 7 Li s 65 -1.989618 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.599756D-01 - MO Center= -4.5D-02, -4.1D-01, 1.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.895807 5 Li s 14 -5.001633 1 Li s - 102 -4.087885 6 Li s 10 3.038073 1 Li s - 131 2.652130 7 Li s 33 2.316252 2 H s - 6 2.135977 1 Li s 69 -1.734859 5 Li s - 127 -1.443118 7 Li s 26 -1.259292 1 Li dxz - - Vector 84 Occ=0.000000D+00 E= 3.681609D-01 - MO Center= 8.7D-01, -7.8D-01, -2.0D+00, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.557854 1 Li s 102 -3.920594 6 Li s - 53 -2.092537 4 H s 33 -2.036115 2 H s - 67 -1.462397 5 Li py 98 1.160032 6 Li s - 127 1.078844 7 Li s 63 1.058128 5 Li py - 73 -0.964566 5 Li s 71 0.915871 5 Li py - - Vector 85 Occ=0.000000D+00 E= 3.685987D-01 - MO Center= -1.9D+00, -7.1D-01, 8.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.262505 1 Li s 102 -4.393528 6 Li s - 33 -2.298226 2 H s 53 -2.197663 4 H s - 125 -1.440003 7 Li py 98 1.199269 6 Li s - 69 1.129755 5 Li s 121 1.038164 7 Li py - 131 -1.035951 7 Li s 129 0.888800 7 Li py - - Vector 86 Occ=0.000000D+00 E= 3.751601D-01 - MO Center= -6.6D-01, -1.1D+00, -5.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.113514 1 Li s 98 -2.638813 6 Li s - 73 -2.404514 5 Li s 131 -2.280882 7 Li s - 94 -2.146948 6 Li s 10 2.002084 1 Li s - 33 1.982690 2 H s 53 1.976118 4 H s - 102 -1.267189 6 Li s 32 1.071423 2 H s - - Vector 87 Occ=0.000000D+00 E= 3.863336D-01 - MO Center= -3.6D-01, -1.0D+00, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.680269 6 Li s 131 -3.607929 7 Li s - 73 -3.422763 5 Li s 94 -2.587791 6 Li s - 115 1.969839 6 Li dyy 53 -1.954956 4 H s - 112 1.915545 6 Li dxx 117 1.918078 6 Li dzz - 33 -1.876978 2 H s 14 1.665990 1 Li s - - Vector 88 Occ=0.000000D+00 E= 3.878735D-01 - MO Center= 2.1D-01, -1.0D+00, -5.2D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.561643 4 H s 33 -2.258611 2 H s - 13 0.829182 1 Li pz 88 -0.730407 5 Li dzz - 11 -0.719948 1 Li px 51 0.675188 4 H s - 31 -0.656293 2 H s 66 0.634435 5 Li px - 101 0.629407 6 Li pz 99 -0.557215 6 Li px - - Vector 89 Occ=0.000000D+00 E= 3.928841D-01 - MO Center= 4.4D-01, -1.2D+00, 4.6D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.209278 6 Li s 14 -1.729742 1 Li s - 96 -1.289038 6 Li py 131 -1.228103 7 Li s - 73 -1.190125 5 Li s 98 -1.112002 6 Li s - 100 1.112532 6 Li py 65 1.070402 5 Li s - 92 1.063853 6 Li py 123 1.046660 7 Li s - - Vector 90 Occ=0.000000D+00 E= 4.135015D-01 - MO Center= -5.0D-01, -1.2D+00, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.383508 4 H s 97 -2.330030 6 Li pz - 32 2.241867 2 H s 53 -2.075409 4 H s - 95 1.954587 6 Li px 73 -1.714720 5 Li s - 33 1.686284 2 H s 126 1.610414 7 Li pz - 66 -1.565651 5 Li px 131 1.570873 7 Li s - - Vector 91 Occ=0.000000D+00 E= 4.145953D-01 - MO Center= -9.0D-01, -1.7D+00, -8.9D-01, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.509684 1 Li py 12 -1.169029 1 Li py - 4 -1.144913 1 Li py 14 -0.830411 1 Li s - 33 0.695839 2 H s 32 0.686604 2 H s - 131 0.663617 7 Li s 98 -0.617091 6 Li s - 16 0.605885 1 Li py 7 -0.592577 1 Li px - - Vector 92 Occ=0.000000D+00 E= 4.243697D-01 - MO Center= -5.1D-02, -1.4D+00, 4.1D-03, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 3.169564 6 Li px 26 2.978640 1 Li dxz - 33 2.810970 2 H s 97 2.753173 6 Li pz - 9 2.575350 1 Li pz 7 2.451790 1 Li px - 53 2.461339 4 H s 114 -2.452980 6 Li dxz - 112 -2.244250 6 Li dxx 117 -2.015902 6 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.505220D-01 - MO Center= -5.8D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.416148 4 H s 33 5.270338 2 H s - 26 -4.512278 1 Li dxz 98 -3.769291 6 Li s - 52 3.625870 4 H s 32 3.587165 2 H s - 68 -3.430564 5 Li pz 124 -3.275419 7 Li px - 88 -2.794326 5 Li dzz 141 -2.653722 7 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.576279D-01 - MO Center= 7.2D-01, 4.0D+00, 7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.880512 7 Li s 73 1.850707 5 Li s - 15 -0.584222 1 Li px 17 0.572343 1 Li pz - 154 -0.409279 8 H px 47 -0.405836 3 H px - 156 0.406191 8 H pz 49 0.403120 3 H pz - 132 -0.313199 7 Li px 76 0.310159 5 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.694196D-01 - MO Center= -7.6D-01, -1.6D+00, -6.7D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.307182 2 H s 52 -5.017856 4 H s - 9 -4.390136 1 Li pz 7 4.365774 1 Li px - 131 3.949630 7 Li s 73 -3.804382 5 Li s - 13 2.690621 1 Li pz 11 -2.654855 1 Li px - 127 -2.601688 7 Li s 69 2.546245 5 Li s - - Vector 96 Occ=0.000000D+00 E= 4.784129D-01 - MO Center= -4.8D-01, -7.4D-01, -5.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -4.000473 4 H s 24 3.907639 1 Li dxx - 29 3.834122 1 Li dzz 32 -3.787270 2 H s - 98 3.472611 6 Li s 6 -2.559939 1 Li s - 7 2.554051 1 Li px 9 2.342375 1 Li pz - 53 -2.142606 4 H s 27 2.130138 1 Li dyy - - Vector 97 Occ=0.000000D+00 E= 5.010825D-01 - MO Center= 4.2D-01, 2.0D+00, 4.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.408227 6 Li s 98 -3.059731 6 Li s - 97 2.826353 6 Li pz 95 2.735016 6 Li px - 53 2.352190 4 H s 33 2.167487 2 H s - 131 -2.104910 7 Li s 73 -2.045883 5 Li s - 117 -1.979938 6 Li dzz 112 -1.931602 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.744 0.885 0.736 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.892 0.709 0.867 0.948 0.955 0.931 0.865 0.651 0.665 0.802 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 25 22 23 26 27 24 28 29 30 - overlap 0.560 0.704 0.665 0.534 0.746 0.706 0.896 0.703 0.907 0.780 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 37 35 32 34 38 36 39 40 - overlap 0.493 0.662 0.692 0.717 0.703 0.706 0.674 0.794 0.908 0.977 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 46 44 43 45 48 47 48 51 - overlap 0.908 0.796 0.668 0.526 0.731 0.664 0.659 0.830 0.648 0.928 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 52 53 55 56 54 57 58 59 60 - overlap 0.960 0.925 0.941 0.804 0.952 0.784 0.879 0.947 0.898 0.972 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.969 0.974 0.957 0.953 0.966 0.977 0.937 0.941 0.985 0.923 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.944 0.959 0.969 0.934 0.960 0.974 0.884 0.883 0.991 0.775 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 83 82 86 88 87 87 84 89 90 - overlap 0.786 0.867 0.938 0.768 0.858 0.651 0.607 0.643 0.707 0.648 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 90 91 94 93 95 96 97 98 99 100 - overlap 0.656 0.865 0.996 0.911 0.996 0.981 0.965 0.990 0.935 0.962 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.998 0.997 0.999 1.000 0.998 0.997 1.000 0.997 1.000 0.998 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 114 115 113 120 118 121 119 124 - overlap 0.997 0.954 0.879 0.933 0.842 0.598 0.613 0.519 0.809 0.812 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 125 117 118 122 123 126 127 128 129 130 - overlap 0.770 0.630 0.457 0.845 0.835 0.841 0.963 0.966 0.982 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.995 0.980 0.950 0.979 0.944 0.987 1.000 1.000 0.999 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.999 1.000 0.996 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 1.000 0.997 0.996 alpha 151 152 153 154 155 156 @@ -197621,13 +268291,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.55426405 y = -1.66857410 z = -0.55144344 + x = -0.47989273 y = -1.57819395 z = -0.49059229 moments of inertia (a.u.) ------------------ - 555.182345164840 -50.594281726530 195.131541792344 - -50.594281726530 696.585404903130 -50.016613981015 - 195.131541792344 -50.016613981015 551.436843709285 + 550.746082887589 -24.507793299390 192.270440213895 + -24.507793299390 683.638840238948 -22.550073850323 + 192.270440213895 -22.550073850323 543.470824010189 Multipole analysis of the density --------------------------------- @@ -197636,20 +268306,37761 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.360910 4.743845 1.507678 -5.890613 - 1 0 1 0 -1.806979 8.722757 6.405278 -16.935014 - 1 0 0 1 0.232162 4.548572 1.538778 -5.855188 + 1 1 0 0 0.415205 4.223076 1.288168 -5.096039 + 1 0 1 0 -1.942101 7.728764 6.298539 -15.969404 + 1 0 0 1 0.412061 4.308500 1.308622 -5.205062 - 2 2 0 0 3.086061 -91.321768 -65.420036 159.827865 - 2 1 1 0 0.440641 -26.968409 -19.360781 46.769832 - 2 1 0 1 -16.923979 32.209518 32.403988 -81.537486 - 2 0 2 0 -11.966088 -113.546728 -101.941473 203.522113 - 2 0 1 1 0.638581 -26.635158 -19.594895 46.868634 - 2 0 0 2 4.056508 -91.297886 -66.492130 161.846524 + 2 2 0 0 3.423203 -87.655497 -63.772068 154.850768 + 2 1 1 0 -0.268135 -18.021794 -13.694690 31.448349 + 2 1 0 1 -16.154524 33.065209 32.746281 -81.966014 + 2 0 2 0 -11.527832 -109.869476 -101.554228 199.895872 + 2 0 1 1 -0.340211 -17.816809 -13.474573 30.951171 + 2 0 0 2 3.659682 -89.561744 -65.078834 158.300259 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.017213 -3.017973 -2.002111 0.000551 -0.000017 0.000606 + 2 h -2.013373 -2.812318 2.220395 -0.000655 -0.000414 -0.000010 + 3 h 0.662843 7.834099 0.688601 0.000001 -0.000077 0.000000 + 4 h 2.188403 -2.769799 -2.031399 -0.000391 -0.000477 0.000231 + 5 li 2.972422 -1.396079 -5.610075 0.000197 0.000504 -0.000328 + 6 li 2.001230 -2.802099 1.939637 0.000108 0.000243 -0.000336 + 7 li -5.527842 -1.439585 3.042656 0.000263 0.000334 -0.000089 + 8 h 1.780293 7.745823 1.807022 -0.000075 -0.000097 -0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -29.70823554 -1.6D-04 0.00065 0.00032 0.03773 0.10947 187.9 + + + Forcing step in negative mode 1 eval=-1.5D+01 grad=-6.8D-04 step= 9.0D-03 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 188.1 + Time prior to 1st pass: 188.1 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7082569614 -4.55D+01 2.41D-04 1.92D-05 188.3 + 1.56D-04 1.64D-05 + d= 0,ls=0.0,diis 2 -29.7082845682 -2.76D-05 2.27D-04 4.97D-06 188.5 + 3.46D-05 2.99D-06 + d= 0,ls=0.0,diis 3 -29.7082865302 -1.96D-06 1.42D-04 2.36D-06 188.7 + 1.68D-05 1.21D-06 + d= 0,ls=0.0,diis 4 -29.7082777585 8.77D-06 1.05D-04 5.00D-06 189.0 + 8.61D-06 1.66D-06 + d= 0,ls=0.0,diis 5 -29.7082919948 -1.42D-05 2.84D-05 3.09D-07 189.2 + 3.74D-06 9.42D-08 + d= 0,ls=0.0,diis 6 -29.7082927484 -7.54D-07 1.49D-05 3.92D-08 189.4 + 1.71D-06 1.23D-08 + d= 0,ls=0.0,diis 7 -29.7082928202 -7.18D-08 5.36D-06 5.60D-09 189.6 + 7.71D-07 1.71D-09 + + + Total DFT energy = -29.708292820174 + One electron energy = -70.406254708967 + Coulomb energy = 30.724665896170 + Exchange-Corr. energy = -5.830115641331 + Nuclear repulsion energy = 15.803411633954 + + Numeric. integr. density = 15.000000810717 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782482D+00 + MO Center= 1.6D+00, -7.8D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587409 5 Li s 61 0.435578 5 Li s + 65 0.092295 5 Li s 73 -0.059332 5 Li s + 88 -0.038924 5 Li dzz 83 -0.037638 5 Li dxx + 86 -0.036093 5 Li dyy 131 0.028689 7 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781886D+00 + MO Center= -2.9D+00, -8.0D-01, 1.6D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587367 7 Li s 119 0.435609 7 Li s + 123 0.091762 7 Li s 131 -0.060018 7 Li s + 141 -0.038812 7 Li dxx 146 -0.037620 7 Li dzz + 144 -0.035979 7 Li dyy 73 0.028958 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772309D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587347 6 Li s 90 0.435169 6 Li s + 94 0.080662 6 Li s 117 -0.040990 6 Li dzz + 112 -0.040702 6 Li dxx 115 -0.035264 6 Li dyy + 102 -0.034411 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751624D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588156 1 Li s 2 0.430530 1 Li s + 6 0.114341 1 Li s 24 -0.050627 1 Li dxx + 29 -0.050593 1 Li dzz 14 -0.049029 1 Li s + 27 -0.044548 1 Li dyy 10 0.027847 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.434047D-01 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246696 3 H s 148 0.246697 8 H s + 42 0.190917 3 H s 149 0.187675 8 H s + 40 0.182230 3 H s 147 0.182275 8 H s + 102 0.047385 6 Li s 98 0.040052 6 Li s + 14 -0.038680 1 Li s 10 -0.035671 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.924023D-01 + MO Center= -2.7D-02, -1.4D+00, -1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.274730 4 H s 32 0.271683 2 H s + 94 0.238620 6 Li s 6 0.198086 1 Li s + 31 0.168760 2 H s 51 0.168476 4 H s + 30 0.113515 2 H s 50 0.113293 4 H s + 123 0.106794 7 Li s 65 0.103970 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.648028D-01 + MO Center= -3.2D-02, -1.4D+00, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.325509 4 H s 32 0.322034 2 H s + 31 0.187101 2 H s 51 -0.187467 4 H s + 123 0.151003 7 Li s 65 -0.147890 5 Li s + 30 0.122518 2 H s 50 -0.122716 4 H s + 131 -0.079528 7 Li s 73 0.078896 5 Li s + + Vector 8 Occ=1.000000D+00 E=-1.617641D-01 + MO Center= -1.5D+00, -8.2D-01, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.293804 1 Li s 102 -0.250213 6 Li s + 65 0.232550 5 Li s 123 0.226213 7 Li s + 6 0.211726 1 Li s 98 -0.199314 6 Li s + 69 0.193323 5 Li s 127 0.190374 7 Li s + 94 -0.146330 6 Li s 7 -0.133726 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.466397D-01 + MO Center= -1.3D+00, -5.4D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.442944 5 Li s 131 -0.444812 7 Li s + 65 0.317539 5 Li s 123 -0.316146 7 Li s + 69 0.293252 5 Li s 127 -0.293910 7 Li s + 124 0.176121 7 Li px 68 -0.175137 5 Li pz + 17 0.147653 1 Li pz 33 0.146685 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.330803D-01 + MO Center= 4.4D-01, -7.3D-01, 4.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.711656 6 Li s 14 0.698824 1 Li s + 10 0.366329 1 Li s 127 -0.348036 7 Li s + 69 -0.341799 5 Li s 98 -0.328394 6 Li s + 6 0.259212 1 Li s 94 -0.229015 6 Li s + 123 -0.159380 7 Li s 65 -0.158215 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.210756D-01 + MO Center= -2.9D-01, -2.3D+00, -2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.684883 1 Li s 73 -0.465287 5 Li s + 131 -0.457791 7 Li s 102 0.441622 6 Li s + 98 0.417385 6 Li s 100 -0.201225 6 Li py + 129 -0.143185 7 Li py 71 -0.141117 5 Li py + 8 -0.126789 1 Li py 67 -0.125379 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.174404D-01 + MO Center= 4.8D-01, -8.8D-01, 4.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.478363 6 Li s 73 -0.765254 5 Li s + 131 -0.741845 7 Li s 10 0.312675 1 Li s + 98 0.287409 6 Li s 99 0.244795 6 Li px + 101 0.243091 6 Li pz 94 0.236258 6 Li s + 53 -0.212918 4 H s 33 -0.208325 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.134731D-01 + MO Center= 2.6D-01, -8.1D-01, 2.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.878079 7 Li s 73 1.858545 5 Li s + 17 0.713321 1 Li pz 15 -0.703160 1 Li px + 33 0.417993 2 H s 53 -0.417090 4 H s + 130 -0.315616 7 Li pz 101 -0.312773 6 Li pz + 70 0.309280 5 Li px 99 0.309740 6 Li px + + Vector 14 Occ=0.000000D+00 E=-9.747557D-02 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.401276 7 Li py 71 0.396540 5 Li py + 131 -0.291130 7 Li s 73 0.281350 5 Li s + 15 -0.192817 1 Li px 17 0.192067 1 Li pz + 75 0.181777 5 Li py 133 -0.182152 7 Li py + 67 0.179332 5 Li py 125 -0.175665 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.910980D-02 + MO Center= 7.0D-01, -9.8D-01, 6.6D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.014283 1 Li s 102 -2.294661 6 Li s + 100 -0.705415 6 Li py 104 -0.595740 6 Li py + 43 0.537870 3 H s 150 -0.529241 8 H s + 15 0.477629 1 Li px 17 0.453054 1 Li pz + 73 -0.399179 5 Li s 131 -0.367812 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.270408D-02 + MO Center= 2.4D-01, -1.1D+00, 1.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.855291 5 Li s 131 0.824890 7 Li s + 102 -0.694976 6 Li s 53 -0.673463 4 H s + 33 -0.650409 2 H s 128 0.436882 7 Li px + 72 0.430558 5 Li pz 100 -0.378436 6 Li py + 76 0.364685 5 Li pz 132 0.360041 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.775737D-02 + MO Center= -4.1D-01, -2.1D-01, -6.1D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.437928 1 Li s 69 -0.795453 5 Li s + 127 -0.758154 7 Li s 102 -0.699938 6 Li s + 12 -0.631998 1 Li py 53 0.598350 4 H s + 17 0.571315 1 Li pz 16 -0.555542 1 Li py + 104 0.507520 6 Li py 131 -0.495497 7 Li s + + Vector 18 Occ=0.000000D+00 E=-7.711470D-02 + MO Center= 6.3D-01, -1.2D+00, 8.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.670122 2 H s 53 -1.539313 4 H s + 73 -0.846274 5 Li s 131 0.838545 7 Li s + 101 -0.760242 6 Li pz 99 0.714572 6 Li px + 103 0.570009 6 Li px 105 -0.554368 6 Li pz + 128 -0.514248 7 Li px 15 0.501630 1 Li px + + Vector 19 Occ=0.000000D+00 E=-7.163732D-02 + MO Center= -8.9D-01, -7.6D-01, -8.9D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.813311 6 Li s 14 -4.372007 1 Li s + 73 -1.977569 5 Li s 131 -1.889344 7 Li s + 103 -1.134610 6 Li px 105 -1.121442 6 Li pz + 150 0.793028 8 H s 43 -0.692083 3 H s + 98 -0.659268 6 Li s 17 -0.463605 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.094441D-02 + MO Center= -8.2D-01, -1.4D+00, -7.7D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.658633 1 Li s 131 -3.516478 7 Li s + 73 -3.455664 5 Li s 53 -1.408932 4 H s + 33 -1.348490 2 H s 98 1.297695 6 Li s + 15 0.852535 1 Li px 17 0.840731 1 Li pz + 10 -0.804798 1 Li s 132 -0.670373 7 Li px + + Vector 21 Occ=0.000000D+00 E=-6.807753D-02 + MO Center= 5.3D-01, -1.9D+00, 4.7D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.570874 6 Li s 98 -1.336667 6 Li s + 14 -0.725132 1 Li s 69 -0.690656 5 Li s + 127 -0.675802 7 Li s 10 0.618721 1 Li s + 12 0.520830 1 Li py 11 0.513627 1 Li px + 13 0.494642 1 Li pz 150 0.475286 8 H s + + Vector 22 Occ=0.000000D+00 E=-6.701181D-02 + MO Center= -1.8D+00, 1.1D+00, -1.8D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.519934 5 Li s 131 -4.535838 7 Li s + 69 -1.186101 5 Li s 127 1.189789 7 Li s + 103 -0.648476 6 Li px 105 0.646100 6 Li pz + 15 -0.624262 1 Li px 17 0.615838 1 Li pz + 134 0.564461 7 Li pz 76 0.543822 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.245651D-02 + MO Center= -6.1D-01, -5.2D-01, -6.6D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.700809 5 Li s 131 -1.614688 7 Li s + 103 -1.456807 6 Li px 105 1.456057 6 Li pz + 76 1.061941 5 Li pz 132 -1.051477 7 Li px + 74 0.957804 5 Li px 134 -0.955287 7 Li pz + 13 -0.824312 1 Li pz 11 0.800105 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.125687D-02 + MO Center= -1.2D+00, 5.0D-01, -1.1D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.304486 1 Li s 131 -3.135730 7 Li s + 73 -3.066810 5 Li s 10 2.781547 1 Li s + 102 2.566162 6 Li s 98 1.223405 6 Li s + 132 -1.182513 7 Li px 76 -1.162619 5 Li pz + 134 1.005215 7 Li pz 74 0.988518 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.847072D-02 + MO Center= -7.4D-01, -1.8D+00, -7.1D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.772416 6 Li s 131 -3.429436 7 Li s + 73 -3.357448 5 Li s 14 2.832762 1 Li s + 15 -1.579591 1 Li px 17 -1.562530 1 Li pz + 74 0.819913 5 Li px 134 0.809542 7 Li pz + 98 -0.789431 6 Li s 10 0.608756 1 Li s + + Vector 26 Occ=0.000000D+00 E=-5.501097D-02 + MO Center= -7.6D-01, -2.6D+00, -8.3D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -1.431534 6 Li px 105 1.425818 6 Li pz + 17 -1.412019 1 Li pz 15 1.403903 1 Li px + 127 -0.980934 7 Li s 69 0.965545 5 Li s + 75 -0.949418 5 Li py 133 0.921126 7 Li py + 72 0.649610 5 Li pz 134 -0.645856 7 Li pz + + Vector 27 Occ=0.000000D+00 E=-5.479462D-02 + MO Center= -5.1D-02, 8.4D-02, -4.2D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.983563 6 Li s 14 -15.937915 1 Li s + 103 -4.102116 6 Li px 105 -4.107363 6 Li pz + 131 -4.039649 7 Li s 73 -3.955709 5 Li s + 15 -3.676352 1 Li px 17 -3.443691 1 Li pz + 98 2.884968 6 Li s 10 -2.814991 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.093870D-02 + MO Center= -1.9D-01, -1.7D+00, -2.1D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.480172 1 Li pz 15 6.198725 1 Li px + 73 -4.702282 5 Li s 131 4.578998 7 Li s + 103 -2.580796 6 Li px 105 2.448204 6 Li pz + 132 -1.660297 7 Li px 76 1.606722 5 Li pz + 133 -1.097167 7 Li py 75 1.083730 5 Li py + + Vector 29 Occ=0.000000D+00 E=-4.633386D-02 + MO Center= 1.1D-01, -1.8D+00, 7.3D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.994749 6 Li s 14 -4.996398 1 Li s + 73 -4.499436 5 Li s 131 -4.474991 7 Li s + 98 2.193723 6 Li s 103 -2.012872 6 Li px + 105 -1.960407 6 Li pz 76 -1.789622 5 Li pz + 132 -1.792828 7 Li px 104 -1.558656 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.303055D-02 + MO Center= -7.9D-01, -1.0D+00, -8.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.031698 1 Li s 131 -11.195629 7 Li s + 73 -11.110998 5 Li s 102 -10.249819 6 Li s + 16 5.537404 1 Li py 15 3.347425 1 Li px + 17 3.331048 1 Li pz 10 2.173374 1 Li s + 134 2.077638 7 Li pz 74 2.006906 5 Li px + + Vector 31 Occ=0.000000D+00 E=-3.925417D-02 + MO Center= -1.0D-01, -1.4D+00, -2.7D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.421569 1 Li s 131 -2.273503 7 Li s + 134 2.202347 7 Li pz 74 2.165729 5 Li px + 73 -2.107678 5 Li s 15 -2.016687 1 Li px + 104 -1.974401 6 Li py 17 -1.934611 1 Li pz + 16 1.581866 1 Li py 98 1.579851 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.495443D-02 + MO Center= -3.4D-01, -1.7D+00, -3.3D-01, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 53.038657 5 Li s 131 -52.605275 7 Li s + 15 -24.014161 1 Li px 17 23.923668 1 Li pz + 134 9.274352 7 Li pz 74 -9.173610 5 Li px + 76 5.097430 5 Li pz 132 -4.826210 7 Li px + 75 -4.763628 5 Li py 133 4.597546 7 Li py + + Vector 33 Occ=0.000000D+00 E=-3.439611D-02 + MO Center= -6.8D-01, -2.0D+00, -5.3D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 58.943737 1 Li s 131 -27.250146 7 Li s + 73 -21.953991 5 Li s 102 -9.198064 6 Li s + 17 5.665054 1 Li pz 134 5.234802 7 Li pz + 132 -4.645410 7 Li px 10 4.524523 1 Li s + 76 -4.252010 5 Li pz 74 4.222760 5 Li px + + Vector 34 Occ=0.000000D+00 E=-3.296376D-02 + MO Center= 2.0D+00, -9.9D-01, -4.2D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 30.869178 5 Li s 131 -22.721960 7 Li s + 17 12.309119 1 Li pz 15 -11.295758 1 Li px + 74 -6.776364 5 Li px 134 4.789731 7 Li pz + 14 -4.475384 1 Li s 76 4.443301 5 Li pz + 102 -3.847237 6 Li s 53 2.676172 4 H s + + Vector 35 Occ=0.000000D+00 E=-3.248063D-02 + MO Center= -1.8D+00, -1.0D+00, 5.0D-01, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.946885 7 Li s 102 18.195119 6 Li s + 14 10.006248 1 Li s 73 -8.780005 5 Li s + 134 4.523343 7 Li pz 15 -4.310497 1 Li px + 132 -3.683862 7 Li px 105 -3.458322 6 Li pz + 103 -2.582555 6 Li px 16 2.371082 1 Li py + + Vector 36 Occ=0.000000D+00 E=-3.125602D-02 + MO Center= -9.6D-01, -9.6D-01, -9.5D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -27.741274 7 Li s 73 26.743488 5 Li s + 17 7.128856 1 Li pz 15 -7.016608 1 Li px + 103 -5.823654 6 Li px 132 -5.851519 7 Li px + 105 5.731665 6 Li pz 76 5.674235 5 Li pz + 75 -2.304116 5 Li py 133 2.278794 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.764755D-02 + MO Center= 3.2D-02, -2.6D-01, 9.0D-02, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.549999 1 Li s 102 -43.867010 6 Li s + 103 7.585843 6 Li px 105 7.455126 6 Li pz + 17 7.221449 1 Li pz 15 6.917072 1 Li px + 10 -3.429280 1 Li s 43 -2.318994 3 H s + 131 -2.141618 7 Li s 150 1.874257 8 H s + + Vector 38 Occ=0.000000D+00 E=-2.383338D-02 + MO Center= 1.9D+00, -6.3D-01, 1.9D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.095216 1 Li s 98 -8.140885 6 Li s + 10 4.397019 1 Li s 102 -3.928433 6 Li s + 131 -3.614918 7 Li s 53 3.555151 4 H s + 33 3.436380 2 H s 99 3.101421 6 Li px + 101 3.109303 6 Li pz 73 -2.919311 5 Li s + + Vector 39 Occ=0.000000D+00 E=-2.207117D-02 + MO Center= -1.1D+00, -1.0D-01, -9.7D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.726598 1 Li s 73 -22.741154 5 Li s + 131 -22.045749 7 Li s 102 21.925305 6 Li s + 10 -5.610457 1 Li s 76 -5.075473 5 Li pz + 132 -4.884967 7 Li px 134 4.113680 7 Li pz + 74 4.073756 5 Li px 105 -3.876153 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.628628D-02 + MO Center= -2.8D-01, 4.6D-01, -1.9D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.289067 7 Li s 73 13.130586 5 Li s + 127 6.135232 7 Li s 69 -6.036079 5 Li s + 15 -5.387286 1 Li px 17 5.401793 1 Li pz + 13 -4.183985 1 Li pz 11 4.120190 1 Li px + 134 3.025984 7 Li pz 74 -2.953045 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.403347D-02 + MO Center= 1.0D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.651777 1 Li s 102 -14.790720 6 Li s + 10 4.216592 1 Li s 98 -3.703580 6 Li s + 103 2.804432 6 Li px 105 2.774670 6 Li pz + 150 2.060603 8 H s 131 -2.032778 7 Li s + 16 1.878865 1 Li py 73 -1.517478 5 Li s + + Vector 42 Occ=0.000000D+00 E= 2.657927D-03 + MO Center= 2.0D-01, -4.6D-01, 1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.869474 1 Li s 102 -10.994642 6 Li s + 73 -4.418362 5 Li s 131 -3.323659 7 Li s + 69 3.021687 5 Li s 127 2.820142 7 Li s + 15 2.596965 1 Li px 105 2.118907 6 Li pz + 103 2.000014 6 Li px 17 1.850216 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.670966D-03 + MO Center= 4.0D-01, -2.7D+00, 4.6D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.395639 6 Li s 73 -7.741525 5 Li s + 131 -6.431275 7 Li s 98 -4.092141 6 Li s + 33 3.611724 2 H s 53 3.222899 4 H s + 127 -2.955804 7 Li s 103 -2.781374 6 Li px + 69 -2.752878 5 Li s 105 -2.737823 6 Li pz + + Vector 44 Occ=0.000000D+00 E= 6.864635D-03 + MO Center= -4.2D-01, -2.2D+00, -4.5D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.966472 7 Li s 73 18.425984 5 Li s + 17 10.966749 1 Li pz 15 -10.426949 1 Li px + 53 3.650904 4 H s 33 -3.560195 2 H s + 134 3.536766 7 Li pz 74 -3.292274 5 Li px + 13 -2.696516 1 Li pz 127 2.653048 7 Li s + + Vector 45 Occ=0.000000D+00 E= 1.027993D-02 + MO Center= -2.4D-01, 3.7D-01, -3.3D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.707375 6 Li s 14 -15.254348 1 Li s + 98 -6.221554 6 Li s 103 -3.293433 6 Li px + 105 -3.197367 6 Li pz 53 2.335522 4 H s + 33 2.181576 2 H s 15 -1.888328 1 Li px + 17 -1.568597 1 Li pz 99 1.127219 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.374746D-02 + MO Center= -1.0D+00, -2.5D+00, -1.0D+00, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.492769 7 Li s 73 5.070536 5 Li s + 53 3.457882 4 H s 33 -3.405037 2 H s + 103 -2.355891 6 Li px 105 2.345671 6 Li pz + 69 -1.884956 5 Li s 127 1.841142 7 Li s + 13 1.448728 1 Li pz 132 -1.430083 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.739326D-02 + MO Center= -4.2D-01, -6.8D-01, -4.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.843839 1 Li s 73 -12.919027 5 Li s + 131 -12.458489 7 Li s 102 -10.769050 6 Li s + 10 -5.605338 1 Li s 15 5.031587 1 Li px + 17 4.573876 1 Li pz 76 -3.091486 5 Li pz + 132 -3.102779 7 Li px 16 2.805941 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.835837D-02 + MO Center= -3.2D-01, -1.2D+00, -3.0D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.905677 2 H s 53 -5.828073 4 H s + 73 -5.506081 5 Li s 131 5.013472 7 Li s + 127 -3.239464 7 Li s 69 3.194629 5 Li s + 15 1.431659 1 Li px 76 -1.232836 5 Li pz + 97 -1.211608 6 Li pz 72 1.160594 5 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.534867D-02 + MO Center= -1.4D-01, -1.4D+00, -1.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.499550 6 Li s 14 -17.634538 1 Li s + 98 -9.188062 6 Li s 10 6.753525 1 Li s + 131 -6.464791 7 Li s 73 -6.075548 5 Li s + 103 -4.566742 6 Li px 105 -4.449166 6 Li pz + 15 -3.548553 1 Li px 17 -3.350166 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.931799D-02 + MO Center= -2.7D-02, -8.8D-01, -6.1D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.797616 5 Li s 98 -3.489653 6 Li s + 102 -3.460054 6 Li s 17 2.006666 1 Li pz + 72 1.917160 5 Li pz 100 -1.664976 6 Li py + 101 1.347582 6 Li pz 69 1.331475 5 Li s + 74 -1.269901 5 Li px 129 1.132476 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.938093D-02 + MO Center= -6.2D-01, -8.0D-01, -2.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 5.533260 7 Li s 73 -3.987404 5 Li s + 15 3.439573 1 Li px 17 -3.003297 1 Li pz + 134 -2.258233 7 Li pz 99 1.985796 6 Li px + 74 1.868601 5 Li px 128 1.822929 7 Li px + 105 1.802328 6 Li pz 101 -1.496084 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.063143D-02 + MO Center= -8.0D-01, -8.1D-01, -1.9D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 36.711615 7 Li s 73 -32.509774 5 Li s + 17 -13.702908 1 Li pz 15 12.718760 1 Li px + 14 -5.624261 1 Li s 134 -5.577126 7 Li pz + 127 -5.071332 7 Li s 132 4.866894 7 Li px + 69 4.635963 5 Li s 74 4.584733 5 Li px + + Vector 53 Occ=0.000000D+00 E= 4.117538D-02 + MO Center= -6.9D-01, -2.4D+00, -1.3D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.175273 1 Li s 73 -18.541542 5 Li s + 131 -8.310028 7 Li s 102 -7.889913 6 Li s + 15 4.276573 1 Li px 10 -3.923172 1 Li s + 74 3.626859 5 Li px 76 -2.860702 5 Li pz + 98 -2.768270 6 Li s 69 2.486228 5 Li s + + Vector 54 Occ=0.000000D+00 E= 4.573657D-02 + MO Center= -1.2D+00, -7.2D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.199050 1 Li s 73 -12.181471 5 Li s + 131 -12.196729 7 Li s 102 7.541777 6 Li s + 10 -6.941030 1 Li s 98 -3.538379 6 Li s + 69 3.418658 5 Li s 127 3.339589 7 Li s + 16 3.315783 1 Li py 134 2.814082 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.479185D-02 + MO Center= 1.2D-02, -1.1D+00, 1.1D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.421814 4 H s 33 5.206707 2 H s + 127 -3.386858 7 Li s 69 3.095084 5 Li s + 131 2.790192 7 Li s 73 -1.925120 5 Li s + 128 -1.620541 7 Li px 72 1.535764 5 Li pz + 32 -1.315716 2 H s 52 1.315768 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.697998D-02 + MO Center= 2.2D-01, -1.7D+00, 1.5D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.273126 4 H s 33 8.831141 2 H s + 14 -7.751320 1 Li s 98 -6.918065 6 Li s + 10 4.895239 1 Li s 131 4.540566 7 Li s + 127 -4.287489 7 Li s 69 -4.228149 5 Li s + 73 4.078867 5 Li s 101 2.047904 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.308883D-02 + MO Center= -8.6D-01, -1.2D+00, -8.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.744451 7 Li s 73 8.613206 5 Li s + 69 -6.074032 5 Li s 127 5.877424 7 Li s + 13 -4.513991 1 Li pz 11 4.230382 1 Li px + 17 4.172907 1 Li pz 15 -4.116039 1 Li px + 130 -2.335121 7 Li pz 70 2.304238 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.619723D-02 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.230729 4 H s 33 -7.163014 2 H s + 10 6.921027 1 Li s 102 -4.862283 6 Li s + 11 2.865499 1 Li px 13 2.463040 1 Li pz + 127 1.981018 7 Li s 73 1.960201 5 Li s + 94 1.571973 6 Li s 69 1.451745 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.333921D-02 + MO Center= 5.2D-01, 2.9D+00, 5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.817301 6 Li s 14 -6.066939 1 Li s + 73 -4.740852 5 Li s 131 -4.447904 7 Li s + 150 -4.307572 8 H s 43 3.983296 3 H s + 103 -2.685414 6 Li px 105 -2.659963 6 Li pz + 149 2.444446 8 H s 42 -2.345371 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.260102D-02 + MO Center= 1.8D-01, 5.4D-02, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.560094 1 Li s 102 -6.530877 6 Li s + 98 -4.918353 6 Li s 10 3.675587 1 Li s + 43 -2.546971 3 H s 150 2.415020 8 H s + 99 1.819392 6 Li px 101 1.801273 6 Li pz + 32 -1.620538 2 H s 52 -1.587661 4 H s + + Vector 61 Occ=0.000000D+00 E= 1.011137D-01 + MO Center= -4.2D-01, -9.8D-01, -4.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.273741 4 H s 33 2.237128 2 H s + 73 1.576986 5 Li s 131 -1.476363 7 Li s + 52 0.952151 4 H s 32 -0.919428 2 H s + 13 -0.766845 1 Li pz 11 0.706256 1 Li px + 15 -0.588490 1 Li px 14 -0.530800 1 Li s + + Vector 62 Occ=0.000000D+00 E= 1.218880D-01 + MO Center= -1.2D-01, -1.3D+00, -2.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.356875 4 H s 33 3.650020 2 H s + 14 2.992440 1 Li s 10 -2.175555 1 Li s + 94 -1.329473 6 Li s 69 -1.146176 5 Li s + 102 -1.147045 6 Li s 131 -1.014499 7 Li s + 13 -0.945008 1 Li pz 97 0.949141 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.256366D-01 + MO Center= -7.9D-01, -1.1D+00, -6.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.407814 7 Li s 73 4.358169 5 Li s + 127 3.248583 7 Li s 69 -3.142732 5 Li s + 33 -2.667372 2 H s 53 2.472838 4 H s + 11 2.229976 1 Li px 13 -2.201939 1 Li pz + 15 -2.161085 1 Li px 17 2.125104 1 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.328622D-01 + MO Center= 1.0D-02, -1.4D+00, -1.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.078753 2 H s 53 -5.925618 4 H s + 131 1.403953 7 Li s 73 -1.328237 5 Li s + 95 1.001797 6 Li px 97 -1.000401 6 Li pz + 123 -0.965169 7 Li s 65 0.927176 5 Li s + 124 -0.917296 7 Li px 13 -0.911425 1 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.390784D-01 + MO Center= -5.4D-01, -1.1D+00, -4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.008494 1 Li s 53 2.002946 4 H s + 98 -1.653947 6 Li s 33 1.624459 2 H s + 102 -1.409701 6 Li s 69 -0.809874 5 Li s + 127 -0.750053 7 Li s 6 -0.724742 1 Li s + 7 -0.706829 1 Li px 9 -0.696948 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.567196D-01 + MO Center= -5.6D-01, -9.5D-01, -5.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.832770 6 Li s 53 -2.564484 4 H s + 33 -2.541017 2 H s 10 -2.484418 1 Li s + 84 -1.103723 5 Li dxy 145 -1.105313 7 Li dyz + 127 1.038248 7 Li s 69 1.028061 5 Li s + 14 0.845355 1 Li s 12 -0.712151 1 Li py + + Vector 67 Occ=0.000000D+00 E= 1.803661D-01 + MO Center= 2.7D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.343866 1 Li s 33 -1.260976 2 H s + 102 -1.170218 6 Li s 87 1.147610 5 Li dyz + 116 1.013930 6 Li dyz 53 0.779402 4 H s + 113 -0.742484 6 Li dxy 52 0.725400 4 H s + 142 -0.721500 7 Li dxy 32 -0.690576 2 H s + + Vector 68 Occ=0.000000D+00 E= 1.804626D-01 + MO Center= -4.6D-01, -9.5D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.652935 1 Li s 102 -4.161121 6 Li s + 10 -2.314793 1 Li s 98 1.851161 6 Li s + 53 -1.360390 4 H s 142 1.035163 7 Li dxy + 6 0.896469 1 Li s 13 -0.869031 1 Li pz + 17 0.841370 1 Li pz 103 0.819841 6 Li px + + Vector 69 Occ=0.000000D+00 E= 2.065952D-01 + MO Center= 2.8D-02, -1.3D+00, 3.8D-05, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.285206 4 H s 69 -3.081494 5 Li s + 127 -3.045960 7 Li s 33 3.004134 2 H s + 10 2.244681 1 Li s 94 -1.529820 6 Li s + 14 1.504131 1 Li s 72 -1.170611 5 Li pz + 128 -1.145713 7 Li px 114 1.098165 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.217579D-01 + MO Center= 4.6D-01, -1.3D+00, 4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.771527 1 Li s 98 -4.980229 6 Li s + 73 -3.321763 5 Li s 131 -3.293077 7 Li s + 33 1.942609 2 H s 53 1.704278 4 H s + 115 1.240803 6 Li dyy 99 1.156695 6 Li px + 101 1.122442 6 Li pz 102 1.098530 6 Li s + + Vector 71 Occ=0.000000D+00 E= 2.257907D-01 + MO Center= -7.2D-01, -1.4D+00, -2.9D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.317935 2 H s 98 -7.173840 6 Li s + 53 6.729219 4 H s 73 -2.886244 5 Li s + 6 -2.214350 1 Li s 94 -1.919597 6 Li s + 102 1.905807 6 Li s 99 1.818993 6 Li px + 14 1.752089 1 Li s 123 -1.646222 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.263211D-01 + MO Center= -1.3D-01, -1.3D+00, -8.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.823857 4 H s 131 -3.718904 7 Li s + 98 -3.494511 6 Li s 73 2.158067 5 Li s + 17 1.814598 1 Li pz 15 -1.802906 1 Li px + 101 1.409920 6 Li pz 7 -1.400222 1 Li px + 52 1.169797 4 H s 65 -1.092934 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.438098D-01 + MO Center= -1.8D-01, -1.4D+00, -2.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.031844 4 H s 33 -3.657132 2 H s + 52 2.598317 4 H s 32 -2.398634 2 H s + 69 -2.277271 5 Li s 127 2.235965 7 Li s + 68 -1.330328 5 Li pz 97 1.329390 6 Li pz + 124 1.252816 7 Li px 65 -1.222530 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.477081D-01 + MO Center= -6.7D-01, -1.2D+00, -7.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.144744 4 H s 32 1.130793 2 H s + 69 -1.103078 5 Li s 127 1.078268 7 Li s + 24 0.957665 1 Li dxx 29 -0.959548 1 Li dzz + 72 -0.790829 5 Li pz 128 0.767584 7 Li px + 15 0.695744 1 Li px 17 -0.690919 1 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.609196D-01 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.940350 1 Li s 102 -4.832877 6 Li s + 25 1.467206 1 Li dxy 28 1.438577 1 Li dyz + 32 1.392182 2 H s 113 1.352138 6 Li dxy + 116 1.353467 6 Li dyz 52 1.319650 4 H s + 131 -0.999489 7 Li s 73 -0.991410 5 Li s + + Vector 76 Occ=0.000000D+00 E= 2.855411D-01 + MO Center= 2.5D-01, -1.1D+00, 3.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.334712 6 Li s 94 5.158933 6 Li s + 52 -3.949695 4 H s 32 -3.878050 2 H s + 53 -3.802380 4 H s 33 -3.689703 2 H s + 97 -3.482704 6 Li pz 95 -3.417945 6 Li px + 10 2.618327 1 Li s 123 2.560857 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.956852D-01 + MO Center= -2.3D-01, -1.2D+00, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.377672 1 Li s 102 -11.051796 6 Li s + 10 -6.284847 1 Li s 6 -4.362993 1 Li s + 7 -4.077897 1 Li px 9 -3.988402 1 Li pz + 94 3.403521 6 Li s 97 -3.386347 6 Li pz + 73 -3.246516 5 Li s 98 3.161656 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.050862D-01 + MO Center= -2.2D-01, -1.3D+00, -1.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -6.890331 4 H s 33 6.432273 2 H s + 52 -5.741382 4 H s 32 5.570412 2 H s + 131 5.512235 7 Li s 73 -4.823383 5 Li s + 95 3.362118 6 Li px 97 -3.165672 6 Li pz + 124 -3.100047 7 Li px 68 3.080420 5 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.195918D-01 + MO Center= -7.7D-01, -1.1D+00, -7.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.564359 5 Li s 131 -3.492518 7 Li s + 17 1.709266 1 Li pz 15 -1.686339 1 Li px + 69 -1.567795 5 Li s 9 -1.532958 1 Li pz + 7 1.506867 1 Li px 127 1.505369 7 Li s + 28 -1.400870 1 Li dyz 25 1.371921 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.421825D-01 + MO Center= -5.8D-01, -1.0D+00, -5.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.716200 1 Li s 131 -5.562743 7 Li s + 73 -5.422967 5 Li s 102 5.306497 6 Li s + 10 -4.404406 1 Li s 65 3.049412 5 Li s + 123 3.053567 7 Li s 26 2.630244 1 Li dxz + 69 2.517270 5 Li s 127 2.485570 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.448871D-01 + MO Center= 2.1D-01, 2.3D+00, 2.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.414584 1 Li s 102 -5.220674 6 Li s + 53 -2.942818 4 H s 33 -2.827924 2 H s + 98 2.360215 6 Li s 131 -1.940652 7 Li s + 6 -1.924872 1 Li s 73 -1.874970 5 Li s + 97 -1.509434 6 Li pz 95 -1.496318 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.618869D-01 + MO Center= -6.2D-01, -5.4D-01, -5.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.977930 2 H s 53 1.923809 4 H s + 123 1.621059 7 Li s 65 1.572187 5 Li s + 6 1.481977 1 Li s 102 1.365187 6 Li s + 10 0.972847 1 Li s 98 -0.976102 6 Li s + 14 -0.963877 1 Li s 27 -0.875614 1 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.804399D-01 + MO Center= -7.2D-01, -7.6D-01, 2.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.020257 7 Li s 73 -10.215571 5 Li s + 17 -4.146206 1 Li pz 15 3.773412 1 Li px + 123 -3.141907 7 Li s 53 2.928392 4 H s + 65 2.844982 5 Li s 33 -2.661714 2 H s + 14 -2.071975 1 Li s 141 1.828923 7 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.820522D-01 + MO Center= 3.0D-01, -1.3D+00, -6.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.684481 1 Li s 73 -6.743171 5 Li s + 94 -3.024169 6 Li s 131 -2.450973 7 Li s + 98 -2.239310 6 Li s 65 1.665387 5 Li s + 112 1.608254 6 Li dxx 115 1.615709 6 Li dyy + 117 1.436173 6 Li dzz 15 1.352561 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.884486D-01 + MO Center= 1.1D-01, -1.1D+00, -1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.249151 2 H s 73 2.234784 5 Li s + 53 -1.936966 4 H s 131 -1.922603 7 Li s + 17 0.841952 1 Li pz 15 -0.735654 1 Li px + 141 -0.701791 7 Li dxx 88 0.684963 5 Li dzz + 112 -0.617527 6 Li dxx 31 0.609382 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.908240D-01 + MO Center= -4.2D-01, -1.1D+00, -2.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.077511 1 Li s 102 -3.936373 6 Li s + 53 2.347538 4 H s 33 1.836306 2 H s + 15 1.124164 1 Li px 94 1.108174 6 Li s + 126 -1.107405 7 Li pz 66 -1.068631 5 Li px + 115 -0.996758 6 Li dyy 11 -0.873120 1 Li px + + Vector 87 Occ=0.000000D+00 E= 3.941995D-01 + MO Center= 4.3D-01, 3.4D-01, 4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.535739 6 Li s 94 1.423659 6 Li s + 98 1.142215 6 Li s 73 1.037899 5 Li s + 96 -1.020037 6 Li py 131 1.021735 7 Li s + 14 -0.874292 1 Li s 115 -0.817717 6 Li dyy + 92 0.803797 6 Li py 117 -0.697820 6 Li dzz + + Vector 88 Occ=0.000000D+00 E= 4.002618D-01 + MO Center= -4.1D-01, -7.1D-01, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.922497 6 Li pz 125 0.825998 7 Li py + 52 0.821375 4 H s 32 -0.758390 2 H s + 66 0.720985 5 Li px 67 -0.704829 5 Li py + 121 -0.699032 7 Li py 126 -0.672138 7 Li pz + 95 -0.665525 6 Li px 63 0.625390 5 Li py + + Vector 89 Occ=0.000000D+00 E= 4.020641D-01 + MO Center= 8.4D-02, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.597417 1 Li s 53 -2.517885 4 H s + 33 -2.276098 2 H s 26 -2.058247 1 Li dxz + 6 -1.878961 1 Li s 95 -1.799183 6 Li px + 9 -1.717724 1 Li pz 97 -1.700944 6 Li pz + 7 -1.650787 1 Li px 112 1.586380 6 Li dxx + + Vector 90 Occ=0.000000D+00 E= 4.210494D-01 + MO Center= -3.5D-01, -1.1D+00, -8.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.206758 2 H s 33 2.198813 2 H s + 95 2.191883 6 Li px 53 -2.091549 4 H s + 52 -1.891212 4 H s 131 1.775405 7 Li s + 66 -1.547759 5 Li px 9 1.477051 1 Li pz + 126 1.474393 7 Li pz 97 -1.431022 6 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.221454D-01 + MO Center= -1.2D-01, -1.4D+00, 3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.021776 1 Li dxz 97 2.711460 6 Li pz + 102 -2.567290 6 Li s 7 2.254602 1 Li px + 114 -2.128414 6 Li dxz 117 -2.091282 6 Li dzz + 95 1.968330 6 Li px 73 1.920640 5 Li s + 9 1.822411 1 Li pz 6 1.765498 1 Li s + + Vector 92 Occ=0.000000D+00 E= 4.418710D-01 + MO Center= -9.5D-01, -1.5D+00, -9.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.583730 1 Li s 8 -1.912320 1 Li py + 26 1.448707 1 Li dxz 53 -1.423061 4 H s + 33 -1.335492 2 H s 73 -1.242999 5 Li s + 4 1.215953 1 Li py 131 -1.194881 7 Li s + 12 1.180480 1 Li py 102 -1.131680 6 Li s + + Vector 93 Occ=0.000000D+00 E= 4.642309D-01 + MO Center= 5.9D-01, 3.9D+00, 6.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.367305 7 Li s 73 1.340600 5 Li s + 127 -0.598100 7 Li s 69 0.567720 5 Li s + 17 0.440222 1 Li pz 15 -0.430874 1 Li px + 154 -0.405086 8 H px 156 0.405125 8 H pz + 47 -0.398415 3 H px 49 0.398271 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.662531D-01 + MO Center= -6.5D-01, -1.5D+00, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.466247 4 H s 33 5.067063 2 H s + 52 4.764998 4 H s 32 4.494917 2 H s + 98 -3.534413 6 Li s 124 -3.020056 7 Li px + 68 -2.889546 5 Li pz 26 -2.842037 1 Li dxz + 141 -2.583539 7 Li dxx 88 -2.435844 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.760775D-01 + MO Center= -1.3D+00, -1.2D+00, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.172609 2 H s 9 -5.068643 1 Li pz + 29 -3.663461 1 Li dzz 131 2.395190 7 Li s + 13 2.176725 1 Li pz 97 -2.074197 6 Li pz + 98 -1.761913 6 Li s 6 1.746127 1 Li s + 24 -1.731467 1 Li dxx 52 -1.732116 4 H s + + Vector 96 Occ=0.000000D+00 E= 4.768060D-01 + MO Center= 1.3D-01, -1.1D+00, -1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.827077 4 H s 7 -4.969340 1 Li px + 24 -3.845731 1 Li dxx 73 2.262598 5 Li s + 95 -2.181581 6 Li px 11 2.053100 1 Li px + 29 -2.045649 1 Li dzz 98 -1.926919 6 Li s + 6 1.892510 1 Li s 53 1.595877 4 H s + + Vector 97 Occ=0.000000D+00 E= 5.019251D-01 + MO Center= 3.3D-01, 2.6D+00, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.876995 6 Li s 102 -2.653593 6 Li s + 33 -2.437122 2 H s 53 -2.439937 4 H s + 24 -2.113236 1 Li dxx 29 -2.101517 1 Li dzz + 7 -1.576451 1 Li px 9 -1.547508 1 Li pz + 95 -1.485775 6 Li px 97 -1.469675 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.102677D-01 + MO Center= 3.0D-02, -1.2D+00, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.640040 5 Li s 123 -2.530091 7 Li s + 88 -2.325622 5 Li dzz 9 -2.248523 1 Li pz + 68 -2.217138 5 Li pz 7 2.180355 1 Li px + 141 2.082789 7 Li dxx 124 1.916078 7 Li px + 83 -1.873360 5 Li dxx 73 1.716091 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.246422D-01 + MO Center= 1.5D-01, -6.1D-01, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.891095 6 Li px 112 -2.838392 6 Li dxx + 32 2.774418 2 H s 14 2.754243 1 Li s + 97 2.744568 6 Li pz 117 -2.752118 6 Li dzz + 52 2.644782 4 H s 26 2.362508 1 Li dxz + 123 -2.176521 7 Li s 65 -2.087947 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.325565D-01 + MO Center= 5.7D-01, 3.5D+00, 5.9D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.551948 6 Li s 14 -5.389073 1 Li s + 149 3.645814 8 H s 42 -3.568312 3 H s + 150 -3.189507 8 H s 43 3.038573 3 H s + 73 -1.559976 5 Li s 131 -1.544784 7 Li s + 95 1.461729 6 Li px 97 1.420039 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.702324D-01 + MO Center= -2.5D-01, -1.6D+00, -2.9D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.938039 2 H s 52 -4.787540 4 H s + 33 -1.891693 2 H s 97 -1.644549 6 Li pz + 65 1.587833 5 Li s 123 -1.571669 7 Li s + 9 1.558600 1 Li pz 127 1.496901 7 Li s + 95 1.447567 6 Li px 124 -1.398571 7 Li px + + Vector 102 Occ=0.000000D+00 E= 5.837730D-01 + MO Center= 1.1D-01, -1.6D+00, -1.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.145061 4 H s 94 -4.006028 6 Li s + 6 -3.378232 1 Li s 32 3.271120 2 H s + 53 -3.122389 4 H s 33 -2.994374 2 H s + 98 3.003004 6 Li s 102 -2.899703 6 Li s + 24 2.384356 1 Li dxx 29 2.382909 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 7.024847D-01 + MO Center= 1.6D-01, -1.3D+00, -8.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.270315 4 H s 32 2.998635 2 H s + 131 -1.939186 7 Li s 73 1.876997 5 Li s + 65 1.330839 5 Li s 123 -1.226126 7 Li s + 127 1.207667 7 Li s 69 -1.140931 5 Li s + 97 -1.013947 6 Li pz 95 0.901857 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.285643D-01 + MO Center= -9.2D-03, -1.3D+00, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.858319 6 Li s 32 2.809204 2 H s + 52 2.419586 4 H s 14 -1.899156 1 Li s + 95 1.247725 6 Li px 123 -1.188952 7 Li s + 98 1.102803 6 Li s 65 -1.092061 5 Li s + 124 -1.081484 7 Li px 97 1.075768 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.748248D-01 + MO Center= -3.8D-01, -1.5D+00, -3.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.467534 4 H s 32 3.276177 2 H s + 9 -2.103964 1 Li pz 7 1.969157 1 Li px + 29 -1.513343 1 Li dzz 24 1.394356 1 Li dxx + 97 -1.170652 6 Li pz 95 0.984156 6 Li px + 39 -0.889084 2 H pz 57 0.840924 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.071758D-01 + MO Center= 2.1D-01, -1.3D+00, 1.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.060944 7 Li s 65 -0.924189 5 Li s + 112 -0.830875 6 Li dxx 59 -0.786033 4 H pz + 117 0.780368 6 Li dzz 37 0.741349 2 H px + 69 -0.642506 5 Li s 97 -0.645044 6 Li pz + 127 0.586751 7 Li s 95 0.492914 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.217927D-01 + MO Center= -5.2D-02, -2.3D-01, 3.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.319323 6 Li s 6 2.219289 1 Li s + 32 -2.044262 2 H s 52 -1.994384 4 H s + 98 -1.907374 6 Li s 33 1.880854 2 H s + 53 1.787626 4 H s 7 1.053532 1 Li px + 14 -1.036704 1 Li s 9 0.970563 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.247752D-01 + MO Center= 5.0D-01, 3.2D+00, 5.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.916979 1 Li s 32 -0.900782 2 H s + 52 -0.883242 4 H s 33 0.691691 2 H s + 41 0.685918 3 H s 53 0.652115 4 H s + 148 0.647345 8 H s 154 0.600816 8 H px + 156 0.598275 8 H pz 47 -0.591666 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.465257D-01 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849180 3 H px 49 -0.848304 3 H pz + 154 -0.845534 8 H px 156 0.844493 8 H pz + 69 -0.199460 5 Li s 127 0.189310 7 Li s + 131 -0.083772 7 Li s 33 0.068389 2 H s + 73 0.065352 5 Li s 99 0.065205 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.506300D-01 + MO Center= 6.2D-01, 3.9D+00, 6.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.298481 6 Li s 155 1.180509 8 H py + 48 -1.169173 3 H py 10 -0.677971 1 Li s + 14 0.569108 1 Li s 53 -0.558481 4 H s + 33 -0.546100 2 H s 32 0.532446 2 H s + 52 0.509308 4 H s 102 -0.474322 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.852348D-01 + MO Center= -8.5D-02, -1.3D+00, -7.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.489324 7 Li s 94 1.448241 6 Li s + 53 1.380361 4 H s 65 -1.341131 5 Li s + 33 1.293357 2 H s 115 -1.010305 6 Li dyy + 6 0.950866 1 Li s 69 -0.913669 5 Li s + 127 -0.876238 7 Li s 59 -0.651879 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.118917D+00 + MO Center= -3.7D-01, -8.3D-01, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.803014 5 Li dxy 139 -0.656332 7 Li dyz + 77 -0.571513 5 Li dxx 79 -0.555603 5 Li dxz + 140 0.531779 7 Li dzz 137 0.524340 7 Li dxz + 81 0.484492 5 Li dyz 65 0.464527 5 Li s + 136 -0.429637 7 Li dxy 84 -0.383341 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.125772D+00 + MO Center= -3.7D-01, -7.9D-01, -9.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.990674 5 Li dxz 78 0.966019 5 Li dxy + 139 -0.903737 7 Li dyz 53 -0.861401 4 H s + 137 -0.855021 7 Li dxz 33 0.726686 2 H s + 85 -0.612905 5 Li dxz 131 0.584251 7 Li s + 143 0.537315 7 Li dxz 73 -0.494804 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.127340D+00 + MO Center= -6.8D-01, -9.1D-01, -2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.881118 1 Li s 6 -1.695235 1 Li s + 102 -1.315124 6 Li s 94 0.834911 6 Li s + 78 -0.750261 5 Li dxy 139 -0.751620 7 Li dyz + 137 0.618165 7 Li dxz 98 0.572589 6 Li s + 10 -0.565753 1 Li s 140 0.518133 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.130454D+00 + MO Center= -8.9D-01, -8.1D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.543759 1 Li s 139 -1.135454 7 Li dyz + 98 -1.123745 6 Li s 94 -0.994265 6 Li s + 78 -0.960771 5 Li dxy 73 -0.829931 5 Li s + 131 -0.803636 7 Li s 33 0.783711 2 H s + 53 0.778798 4 H s 6 -0.731853 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.144132D+00 + MO Center= 5.9D-01, -1.3D+00, 5.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.802063 6 Li s 6 1.441068 1 Li s + 53 -1.406600 4 H s 33 -1.270372 2 H s + 10 1.253859 1 Li s 102 -1.208713 6 Li s + 110 -1.199460 6 Li dyz 107 -1.153699 6 Li dxy + 131 1.027570 7 Li s 14 -0.996055 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.147959D+00 + MO Center= 2.7D-01, -1.3D+00, 2.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.836263 1 Li s 94 -2.973018 6 Li s + 14 -2.363529 1 Li s 65 -2.335686 5 Li s + 123 -2.267558 7 Li s 102 1.828545 6 Li s + 98 -1.812507 6 Li s 53 1.456673 4 H s + 27 -1.340381 1 Li dyy 10 1.201052 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.153141D+00 + MO Center= 1.2D-01, -1.1D+00, -1.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.660475 1 Li s 6 -2.124393 1 Li s + 94 -1.857309 6 Li s 10 -1.419941 1 Li s + 131 -1.255114 7 Li s 73 -1.176766 5 Li s + 115 0.965952 6 Li dyy 112 0.787280 6 Li dxx + 27 0.746012 1 Li dyy 117 0.732137 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.161378D+00 + MO Center= -2.9D-01, -1.0D+00, 2.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.596726 7 Li s 65 -2.221137 5 Li s + 33 -2.209617 2 H s 53 2.012667 4 H s + 32 -1.345502 2 H s 52 1.343886 4 H s + 146 -0.970880 7 Li dzz 127 0.885183 7 Li s + 69 -0.865241 5 Li s 83 0.842425 5 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.170492D+00 + MO Center= 5.1D-01, -1.3D+00, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.594559 4 H s 52 1.606417 4 H s + 32 -1.436587 2 H s 33 -1.363898 2 H s + 123 -1.127660 7 Li s 107 -1.064103 6 Li dxy + 110 0.936576 6 Li dyz 95 -0.846193 6 Li px + 69 -0.807739 5 Li s 141 0.750832 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.171333D+00 + MO Center= 1.7D-01, -1.3D+00, 5.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.173557 2 H s 65 -1.717426 5 Li s + 123 -1.593135 7 Li s 98 -1.437358 6 Li s + 108 -1.306288 6 Li dxz 6 -1.062296 1 Li s + 114 1.062642 6 Li dxz 32 1.033770 2 H s + 14 0.913143 1 Li s 127 -0.807567 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177921D+00 + MO Center= -1.1D-01, -1.0D+00, -2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.443550 5 Li s 131 1.194661 7 Li s + 123 -1.176660 7 Li s 73 -1.153983 5 Li s + 69 0.842432 5 Li s 86 -0.758378 5 Li dyy + 127 -0.758355 7 Li s 107 0.748732 6 Li dxy + 110 -0.719501 6 Li dyz 144 0.680895 7 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.188918D+00 + MO Center= -3.3D-01, -9.5D-01, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.671256 6 Li s 53 -1.343825 4 H s + 33 -1.285392 2 H s 6 -1.131954 1 Li s + 81 0.923984 5 Li dyz 94 0.868042 6 Li s + 10 0.808995 1 Li s 102 -0.799557 6 Li s + 136 0.789447 7 Li dxy 97 -0.692500 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.189778D+00 + MO Center= -6.6D-01, -8.8D-01, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.796217 5 Li s 123 -1.653691 7 Li s + 73 -1.395888 5 Li s 131 1.343453 7 Li s + 69 1.049850 5 Li s 127 -0.944879 7 Li s + 32 0.881890 2 H s 52 -0.857187 4 H s + 136 -0.795054 7 Li dxy 81 0.715790 5 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.202471D+00 + MO Center= -9.3D-01, -1.5D+00, -8.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.779035 1 Li s 94 -3.398376 6 Li s + 27 -1.526364 1 Li dyy 10 1.424258 1 Li s + 14 -1.428298 1 Li s 112 1.371967 6 Li dxx + 117 1.363505 6 Li dzz 123 1.357442 7 Li s + 65 1.324678 5 Li s 53 -1.259985 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.216070D+00 + MO Center= -8.2D-01, -1.5D+00, -7.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.558648 6 Li s 6 -2.095452 1 Li s + 115 -1.551792 6 Li dyy 10 -1.474098 1 Li s + 117 -1.296486 6 Li dzz 112 -1.277979 6 Li dxx + 98 1.242540 6 Li s 26 -1.056825 1 Li dxz + 123 -1.027589 7 Li s 19 1.004885 1 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.247954D+00 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.559420 7 Li s 65 -1.384677 5 Li s + 22 1.265511 1 Li dyz 19 -1.166926 1 Li dxy + 131 -1.109921 7 Li s 28 -1.096921 1 Li dyz + 73 1.059126 5 Li s 25 1.038306 1 Li dxy + 9 -0.930769 1 Li pz 7 0.924587 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.303107D+00 + MO Center= -8.5D-01, -1.5D+00, -9.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.431179 5 Li s 131 -1.262408 7 Li s + 65 -0.976766 5 Li s 18 -0.846714 1 Li dxx + 15 -0.758820 1 Li px 19 -0.751854 1 Li dxy + 22 0.755099 1 Li dyz 23 0.739935 1 Li dzz + 17 0.735346 1 Li pz 52 0.687885 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.310450D+00 + MO Center= -8.4D-01, -1.5D+00, -7.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.205368 1 Li s 123 3.028133 7 Li s + 94 -2.980505 6 Li s 65 2.924901 5 Li s + 6 -1.910569 1 Li s 131 -1.463959 7 Li s + 26 1.371131 1 Li dxz 73 -1.309856 5 Li s + 20 -1.224755 1 Li dxz 27 1.137354 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.337756D+00 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.557985 3 H s 148 -6.555068 8 H s + 47 2.862972 3 H px 49 2.865892 3 H pz + 154 2.864209 8 H px 156 2.867097 8 H pz + 102 -1.838764 6 Li s 14 1.383474 1 Li s + 149 -1.057106 8 H s 42 1.048510 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.394456D+00 + MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.059332 5 Li s 123 4.962637 7 Li s + 83 -1.893746 5 Li dxx 146 -1.867970 7 Li dzz + 86 -1.838467 5 Li dyy 144 -1.807306 7 Li dyy + 88 -1.606512 5 Li dzz 141 -1.577266 7 Li dxx + 98 -1.355406 6 Li s 82 -1.302245 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.437254D+00 + MO Center= -8.4D-02, -1.2D+00, -7.4D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.149252 5 Li s 123 -9.194578 7 Li s + 146 3.298985 7 Li dzz 83 -3.276469 5 Li dxx + 141 3.103138 7 Li dxx 144 3.104694 7 Li dyy + 86 -3.087313 5 Li dyy 88 -3.090513 5 Li dzz + 135 1.896829 7 Li dxx 82 -1.882167 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.489302D+00 + MO Center= -4.3D-01, -1.1D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.943282 7 Li s 65 11.738896 5 Li s + 6 8.976558 1 Li s 94 8.832425 6 Li s + 141 -4.304146 7 Li dxx 88 -4.241818 5 Li dzz + 144 -3.965751 7 Li dyy 146 -3.947152 7 Li dzz + 86 -3.905692 5 Li dyy 83 -3.879065 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.509029D+00 + MO Center= -4.0D-01, -9.3D-01, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.114981 5 Li s 123 -12.897319 7 Li s + 88 -4.538976 5 Li dzz 141 4.456811 7 Li dxx + 83 -4.325353 5 Li dxx 146 4.263717 7 Li dzz + 86 -4.160644 5 Li dyy 144 4.086711 7 Li dyy + 80 -2.359887 5 Li dyy 138 2.315636 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.526153D+00 + MO Center= 4.0D-01, -1.3D+00, 3.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.361291 6 Li s 65 -8.130288 5 Li s + 123 -8.033604 7 Li s 112 -6.442727 6 Li dxx + 117 -6.468095 6 Li dzz 115 -5.880898 6 Li dyy + 6 5.799025 1 Li s 109 -3.413299 6 Li dyy + 90 -3.195780 6 Li s 106 -2.887110 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602281D+00 + MO Center= -6.9D-01, -1.6D+00, -6.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.042183 1 Li s 94 -8.575660 6 Li s + 24 -7.542026 1 Li dxx 29 -7.546043 1 Li dzz + 27 -6.567696 1 Li dyy 21 -3.878556 1 Li dyy + 2 -3.640406 1 Li s 112 3.603646 6 Li dxx + 117 3.589514 6 Li dzz 123 -3.486396 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.240176D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.931783 1 Li s 102 -1.825402 6 Li s + 41 1.432533 3 H s 148 1.416422 8 H s + 40 -1.123556 3 H s 147 -1.120079 8 H s + 42 -1.026084 3 H s 149 -1.021357 8 H s + 98 0.544869 6 Li s 43 0.474955 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.365233D+00 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.706996 3 H s 148 -3.712679 8 H s + 102 3.598223 6 Li s 14 -2.327775 1 Li s + 149 2.023307 8 H s 42 -2.011570 3 H s + 150 -1.501223 8 H s 43 1.461833 3 H s + 40 -1.096356 3 H s 147 1.100199 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.387195D+00 + MO Center= -2.8D-02, -1.5D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.687963 2 H s 52 3.553877 4 H s + 31 -2.119293 2 H s 51 -2.018501 4 H s + 30 1.204122 2 H s 50 1.145131 4 H s + 33 -1.051095 2 H s 53 -0.933575 4 H s + 98 0.827387 6 Li s 124 -0.789305 7 Li px + + Vector 140 Occ=0.000000D+00 E= 2.416981D+00 + MO Center= 1.0D-01, -1.5D+00, -1.4D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.917711 4 H s 32 3.671045 2 H s + 51 2.116588 4 H s 31 -2.005334 2 H s + 50 -1.201096 4 H s 30 1.140867 2 H s + 97 -0.991250 6 Li pz 95 0.892607 6 Li px + 68 0.801269 5 Li pz 124 -0.750643 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.231743D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554982 3 H s 148 0.552901 8 H s + 44 0.521546 3 H px 46 0.522056 3 H pz + 151 -0.520732 8 H px 153 -0.521273 8 H pz + 102 -0.497237 6 Li s 47 -0.387895 3 H px + 49 -0.388283 3 H pz 154 0.387712 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.538838D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.796169 7 Li s 73 0.779776 5 Li s + 151 0.592785 8 H px 153 -0.591974 8 H pz + 44 0.588626 3 H px 46 -0.587913 3 H pz + 154 -0.285474 8 H px 47 -0.283724 3 H px + 156 0.285075 8 H pz 49 0.283420 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558315D+00 + MO Center= 6.6D-01, 4.1D+00, 6.7D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.031335 6 Li s 45 -0.839008 3 H py + 152 -0.832972 8 H py 53 -0.740432 4 H s + 33 -0.729026 2 H s 48 0.413069 3 H py + 155 0.410639 8 H py 94 0.344086 6 Li s + 102 -0.289308 6 Li s 99 -0.274827 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.710747D+00 + MO Center= 7.6D-02, -1.5D+00, 2.7D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.884346 4 H py 35 0.853335 2 H py + 32 -0.761030 2 H s 52 0.758865 4 H s + 58 0.569329 4 H py 38 -0.550433 2 H py + 73 -0.309299 5 Li s 53 0.299832 4 H s + 131 0.291454 7 Li s 97 0.284777 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.740506D+00 + MO Center= 5.3D-04, -1.4D+00, 8.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.891359 2 H py 32 0.866866 2 H s + 55 -0.859392 4 H py 52 0.831037 4 H s + 38 0.595842 2 H py 58 0.573457 4 H py + 53 0.524705 4 H s 33 0.512927 2 H s + 6 -0.433939 1 Li s 14 -0.424675 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825827D+00 + MO Center= -1.0D-01, -1.5D+00, 9.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.536784 1 Li s 36 -0.869682 2 H pz + 54 -0.794146 4 H px 39 0.655571 2 H pz + 10 -0.640876 1 Li s 9 0.611860 1 Li pz + 57 0.598324 4 H px 32 -0.582159 2 H s + 7 0.556316 1 Li px 52 -0.483883 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.842325D+00 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645018 3 H px 46 -0.643837 3 H pz + 151 -0.640835 8 H px 153 0.639711 8 H pz + 47 -0.468307 3 H px 49 0.467441 3 H pz + 154 0.465794 8 H px 156 -0.464984 8 H pz + 69 0.052392 5 Li s 127 -0.049938 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.844475D+00 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910161 8 H py 45 0.902516 3 H py + 155 0.663161 8 H py 48 -0.658002 3 H py + 98 0.328717 6 Li s 10 -0.230291 1 Li s + 6 -0.191033 1 Li s 94 0.097124 6 Li s + 14 0.093925 1 Li s 123 -0.084123 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846513D+00 + MO Center= 1.2D-01, -1.5D+00, -6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.946353 4 H s 54 -0.940242 4 H px + 32 0.898311 2 H s 36 0.860365 2 H pz + 7 0.759799 1 Li px 57 0.728867 4 H px + 9 -0.719808 1 Li pz 39 -0.667403 2 H pz + 73 -0.442332 5 Li s 131 0.440383 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.976381D+00 + MO Center= 7.3D-03, -1.5D+00, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.108396 5 Li s 123 -1.060706 7 Li s + 34 0.908716 2 H px 56 -0.899075 4 H pz + 37 -0.813979 2 H px 59 0.806582 4 H pz + 73 -0.357313 5 Li s 131 0.355614 7 Li s + 86 -0.310558 5 Li dyy 97 0.302429 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.984541D+00 + MO Center= 1.1D-01, -1.5D+00, 6.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.470917 6 Li s 65 -1.148771 5 Li s + 123 -1.069355 7 Li s 56 0.819369 4 H pz + 34 0.800260 2 H px 59 -0.735087 4 H pz + 37 -0.721035 2 H px 115 -0.702318 6 Li dyy + 6 0.539975 1 Li s 14 0.532193 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.310133D+00 + MO Center= -2.1D-01, -1.1D+00, -1.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.981153 6 Li s 123 2.946073 7 Li s + 65 2.832399 5 Li s 6 -1.491672 1 Li s + 89 -0.923257 6 Li s 118 -0.884920 7 Li s + 60 -0.845189 5 Li s 144 -0.750679 7 Li dyy + 115 -0.745004 6 Li dyy 146 -0.739836 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335509D+00 + MO Center= -6.1D-01, -8.1D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.372019 5 Li s 123 -3.300508 7 Li s + 60 -1.145969 5 Li s 131 -1.142265 7 Li s + 73 1.127600 5 Li s 118 1.128971 7 Li s + 61 0.896903 5 Li s 119 -0.885789 7 Li s + 83 -0.867848 5 Li dxx 86 -0.871961 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369779D+00 + MO Center= -6.3D-01, -1.3D+00, -6.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.051164 1 Li s 123 1.654858 7 Li s + 65 1.637587 5 Li s 1 -1.162630 1 Li s + 94 -1.033447 6 Li s 102 -0.978483 6 Li s + 2 0.961887 1 Li s 14 0.849822 1 Li s + 27 -0.769921 1 Li dyy 24 -0.731941 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.421939D+00 + MO Center= 8.0D-02, -1.5D+00, 4.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.017042 1 Li s 94 2.768821 6 Li s + 89 -1.140326 6 Li s 1 -0.979912 1 Li s + 90 0.980482 6 Li s 24 -0.792505 1 Li dxx + 27 -0.796320 1 Li dyy 29 -0.791744 1 Li dzz + 2 0.751523 1 Li s 111 -0.724000 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.033775D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.646020 3 H s 148 -1.644665 8 H s + 102 -1.165934 6 Li s 47 0.940571 3 H px + 49 0.941524 3 H pz 154 0.940595 8 H px + 156 0.941531 8 H pz 44 -0.825937 3 H px + 46 -0.826771 3 H pz 151 -0.826072 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782177D+00 + MO Center= 1.6D+00, -7.8D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586878 5 Li s 61 0.437506 5 Li s + 65 0.075069 5 Li s 73 -0.052718 5 Li s + 88 -0.034646 5 Li dzz 83 -0.033162 5 Li dxx + 86 -0.031837 5 Li dyy 131 0.026323 7 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781592D+00 + MO Center= -2.9D+00, -8.0D-01, 1.6D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586862 7 Li s 119 0.437542 7 Li s + 123 0.074462 7 Li s 131 -0.053160 7 Li s + 141 -0.034410 7 Li dxx 146 -0.033081 7 Li dzz + 144 -0.031624 7 Li dyy 73 0.026532 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772022D+00 + MO Center= 1.1D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587241 6 Li s 90 0.435234 6 Li s + 94 0.081355 6 Li s 117 -0.041532 6 Li dzz + 112 -0.041227 6 Li dxx 115 -0.035787 6 Li dyy + 102 -0.032238 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751391D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587352 1 Li s 2 0.433407 1 Li s + 6 0.097771 1 Li s 14 -0.052276 1 Li s + 24 -0.046889 1 Li dxx 29 -0.046945 1 Li dzz + 27 -0.040454 1 Li dyy 10 0.030696 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.434067D-01 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247174 3 H s 148 0.246989 8 H s + 149 0.188048 8 H s 42 0.187032 3 H s + 40 0.182061 3 H s 147 0.182052 8 H s + 102 0.062025 6 Li s 98 0.043784 6 Li s + 14 -0.041046 1 Li s 53 -0.032188 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.899324D-01 + MO Center= 5.6D-03, -1.4D+00, 1.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.310168 4 H s 32 0.307477 2 H s + 94 0.177038 6 Li s 6 0.175040 1 Li s + 31 0.168872 2 H s 51 0.168241 4 H s + 30 0.115561 2 H s 50 0.115203 4 H s + 98 0.102133 6 Li s 123 0.099796 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.627167D-01 + MO Center= 1.1D-02, -1.4D+00, 1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.343478 4 H s 32 0.339344 2 H s + 31 0.188117 2 H s 51 -0.188172 4 H s + 123 0.142890 7 Li s 65 -0.140552 5 Li s + 30 0.124506 2 H s 50 -0.124638 4 H s + 119 -0.057635 7 Li s 61 0.056316 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.583885D-01 + MO Center= -1.1D+00, -5.0D-01, -7.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.472238 7 Li s 69 0.444777 5 Li s + 123 0.427466 7 Li s 65 0.404072 5 Li s + 102 -0.234212 6 Li s 33 -0.204449 2 H s + 53 -0.191226 4 H s 124 -0.180203 7 Li px + 68 -0.170371 5 Li pz 98 -0.132622 6 Li s + + Vector 9 Occ=0.000000D+00 E=-1.552422D-01 + MO Center= -6.6D-01, -4.7D-01, -9.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.616062 5 Li s 131 -0.609485 7 Li s + 69 0.445802 5 Li s 65 0.427964 5 Li s + 127 -0.422844 7 Li s 123 -0.403706 7 Li s + 53 -0.246435 4 H s 33 0.233861 2 H s + 17 0.231157 1 Li pz 15 -0.224917 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.463408D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.747467 6 Li s 102 0.406221 6 Li s + 14 -0.326280 1 Li s 94 0.293714 6 Li s + 10 -0.240508 1 Li s 6 -0.180919 1 Li s + 33 -0.139874 2 H s 53 -0.137151 4 H s + 95 0.136021 6 Li px 97 0.135166 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.275681D-01 + MO Center= -6.3D-01, -2.4D+00, -6.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.903823 1 Li s 10 0.702533 1 Li s + 102 -0.346233 6 Li s 33 -0.259364 2 H s + 53 -0.249622 4 H s 131 -0.238383 7 Li s + 73 -0.229534 5 Li s 100 -0.203660 6 Li py + 98 0.175441 6 Li s 6 0.156950 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.199610D-01 + MO Center= -6.5D-01, -7.1D-01, -6.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.548805 1 Li s 10 0.444707 1 Li s + 131 -0.295818 7 Li s 73 -0.287312 5 Li s + 100 0.229435 6 Li py 130 -0.185891 7 Li pz + 53 -0.181340 4 H s 70 -0.180176 5 Li px + 33 -0.178592 2 H s 6 0.170638 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.087825D-01 + MO Center= 1.6D-02, -8.5D-01, 6.5D-03, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.868288 5 Li s 131 -0.867873 7 Li s + 33 0.651805 2 H s 53 -0.645810 4 H s + 101 -0.396908 6 Li pz 15 -0.390456 1 Li px + 17 0.392284 1 Li pz 99 0.386781 6 Li px + 128 -0.242523 7 Li px 72 0.230898 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.025366D-01 + MO Center= -4.2D-01, -1.3D+00, -4.1D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.451523 7 Li py 71 0.443018 5 Li py + 101 0.223576 6 Li pz 99 -0.216922 6 Li px + 130 0.177200 7 Li pz 70 -0.174607 5 Li px + 67 0.149357 5 Li py 125 -0.148515 7 Li py + 123 -0.121443 7 Li s 65 0.118727 5 Li s + + Vector 15 Occ=0.000000D+00 E=-9.337083D-02 + MO Center= 5.6D-01, -6.6D-01, 5.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.488165 6 Li s 14 -2.065805 1 Li s + 100 0.807553 6 Li py 43 -0.747167 3 H s + 150 0.657827 8 H s 12 -0.402653 1 Li py + 103 -0.397057 6 Li px 105 -0.393053 6 Li pz + 104 0.351776 6 Li py 15 -0.330365 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.795974D-02 + MO Center= 1.9D-02, -8.8D-01, -2.1D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.553361 6 Li s 53 -1.009436 4 H s + 33 -0.976524 2 H s 14 -0.776176 1 Li s + 72 0.508677 5 Li pz 128 0.510895 7 Li px + 69 0.478494 5 Li s 127 0.472435 7 Li s + 101 -0.408544 6 Li pz 99 -0.395588 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.572684D-02 + MO Center= 4.1D-01, -1.2D+00, 3.6D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.675713 5 Li s 131 -1.528390 7 Li s + 33 1.270313 2 H s 53 -1.263760 4 H s + 99 0.842600 6 Li px 101 -0.823180 6 Li pz + 130 0.483132 7 Li pz 70 -0.456499 5 Li px + 76 0.423472 5 Li pz 134 0.405064 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.468642D-02 + MO Center= 8.2D-02, -8.3D-01, 1.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.827110 6 Li s 131 -2.450953 7 Li s + 73 -2.188233 5 Li s 150 0.923317 8 H s + 14 0.888640 1 Li s 43 -0.856840 3 H s + 12 -0.737060 1 Li py 127 -0.676693 7 Li s + 69 -0.643750 5 Li s 132 -0.646797 7 Li px + + Vector 19 Occ=0.000000D+00 E=-6.818126D-02 + MO Center= 7.8D-01, 7.4D-02, 7.6D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.293204 6 Li s 14 -4.267262 1 Li s + 10 -1.071523 1 Li s 103 -0.795458 6 Li px + 105 -0.793646 6 Li pz 150 0.660969 8 H s + 98 -0.527114 6 Li s 12 0.486881 1 Li py + 104 0.461226 6 Li py 43 -0.433174 3 H s + + Vector 20 Occ=0.000000D+00 E=-6.705350D-02 + MO Center= 9.9D-02, -1.3D+00, 1.1D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.584072 1 Li s 102 -7.123450 6 Li s + 15 1.549025 1 Li px 17 1.537477 1 Li pz + 53 -1.139105 4 H s 33 -1.112573 2 H s + 43 0.980555 3 H s 150 -0.954419 8 H s + 103 0.805197 6 Li px 105 0.786270 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.330784D-02 + MO Center= -2.0D-01, 5.4D-01, -1.4D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.644680 6 Li s 131 -3.827867 7 Li s + 73 -3.715222 5 Li s 98 2.432822 6 Li s + 53 -1.566101 4 H s 33 -1.532840 2 H s + 43 -1.361048 3 H s 150 0.965557 8 H s + 103 -0.937002 6 Li px 105 -0.903709 6 Li pz + + Vector 22 Occ=0.000000D+00 E=-5.792367D-02 + MO Center= 6.0D-01, -1.7D-01, 6.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.352426 7 Li s 73 4.299169 5 Li s + 103 -1.655794 6 Li px 105 1.657439 6 Li pz + 132 -1.425828 7 Li px 76 1.416302 5 Li pz + 101 1.247395 6 Li pz 99 -1.218365 6 Li px + 128 -0.794237 7 Li px 72 0.789464 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.321559D-02 + MO Center= -9.4D-02, -1.3D+00, -2.0D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.997070 6 Li s 14 -4.295542 1 Li s + 10 -1.860296 1 Li s 103 -1.185945 6 Li px + 105 -1.166945 6 Li pz 73 -0.805436 5 Li s + 131 -0.694841 7 Li s 150 0.525584 8 H s + 127 0.475227 7 Li s 69 0.469172 5 Li s + + Vector 24 Occ=0.000000D+00 E=-5.158483D-02 + MO Center= 1.3D+00, -6.9D-01, 1.3D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.576857 6 Li s 14 12.820990 1 Li s + 98 -3.399020 6 Li s 10 2.821307 1 Li s + 103 2.766361 6 Li px 105 2.711680 6 Li pz + 15 2.143237 1 Li px 17 2.122156 1 Li pz + 150 -1.571811 8 H s 43 1.562220 3 H s + + Vector 25 Occ=0.000000D+00 E=-4.878131D-02 + MO Center= -1.5D+00, 1.4D-01, -1.4D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.062184 7 Li s 73 1.908572 5 Li s + 132 -1.204117 7 Li px 76 1.155326 5 Li pz + 127 -1.051115 7 Li s 69 1.035712 5 Li s + 128 -0.887062 7 Li px 72 0.873476 5 Li pz + 105 0.860092 6 Li pz 103 -0.799215 6 Li px + + Vector 26 Occ=0.000000D+00 E=-4.704063D-02 + MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.542050 1 Li s 102 -4.237680 6 Li s + 10 3.021901 1 Li s 73 -2.833790 5 Li s + 131 -2.794686 7 Li s 15 1.322531 1 Li px + 16 1.269015 1 Li py 17 1.179377 1 Li pz + 134 1.103433 7 Li pz 74 1.076887 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.477112D-02 + MO Center= -8.0D-01, -2.2D+00, -8.5D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.021717 5 Li s 131 -3.009600 7 Li s + 103 -1.368048 6 Li px 105 1.327296 6 Li pz + 133 0.928485 7 Li py 75 -0.893338 5 Li py + 127 -0.775745 7 Li s 69 0.770480 5 Li s + 76 0.434739 5 Li pz 132 -0.432473 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.226371D-02 + MO Center= 5.6D-01, -1.4D+00, 4.7D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.365198 5 Li s 131 -3.358077 7 Li s + 103 -2.004752 6 Li px 105 1.962192 6 Li pz + 76 1.426287 5 Li pz 132 -1.424636 7 Li px + 17 -1.103064 1 Li pz 15 0.990507 1 Li px + 133 -0.674797 7 Li py 75 0.657572 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.639121D-02 + MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.034567 6 Li s 73 -9.759460 5 Li s + 131 -9.515183 7 Li s 14 7.440476 1 Li s + 16 3.507698 1 Li py 76 -2.404734 5 Li pz + 132 -2.374942 7 Li px 98 2.183255 6 Li s + 103 -1.646125 6 Li px 105 -1.593866 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.619120D-02 + MO Center= 4.5D-01, -7.0D-01, 3.4D-01, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.240821 1 Li s 102 -7.578679 6 Li s + 131 -7.310532 7 Li s 73 -7.217476 5 Li s + 16 3.138689 1 Li py 104 1.973184 6 Li py + 15 1.906602 1 Li px 17 1.906588 1 Li pz + 103 1.655375 6 Li px 105 1.633731 6 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.126911D-02 + MO Center= 1.0D-01, -1.4D+00, 6.0D-02, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.236574 1 Li s 131 -15.333494 7 Li s + 73 -15.139814 5 Li s 102 -6.287513 6 Li s + 10 4.797748 1 Li s 15 4.640096 1 Li px + 17 4.602994 1 Li pz 76 -4.094840 5 Li pz + 132 -4.085939 7 Li px 98 -2.688748 6 Li s + + Vector 32 Occ=0.000000D+00 E=-2.956522D-02 + MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.073605 1 Li s 102 -6.212119 6 Li s + 10 2.860543 1 Li s 127 -2.083995 7 Li s + 69 -1.922001 5 Li s 131 -1.892710 7 Li s + 76 1.524490 5 Li pz 132 1.151261 7 Li px + 12 1.015860 1 Li py 103 0.991209 6 Li px + + Vector 33 Occ=0.000000D+00 E=-2.677893D-02 + MO Center= -1.4D+00, -1.6D+00, -1.1D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -58.129874 7 Li s 73 56.566197 5 Li s + 17 24.539051 1 Li pz 15 -24.302630 1 Li px + 134 9.820353 7 Li pz 74 -9.419193 5 Li px + 132 -6.907283 7 Li px 76 6.712560 5 Li pz + 75 -5.137865 5 Li py 133 5.150778 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.541004D-02 + MO Center= 1.0D+00, -1.5D+00, 5.7D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.372362 7 Li s 73 -4.699017 5 Li s + 105 -4.620605 6 Li pz 103 4.173920 6 Li px + 14 -3.766356 1 Li s 74 -2.075502 5 Li px + 53 2.017467 4 H s 33 -1.824319 2 H s + 132 1.604764 7 Li px 134 1.285836 7 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.494090D-02 + MO Center= 9.2D-02, -3.5D-01, 1.3D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.880873 1 Li s 73 -19.139966 5 Li s + 131 -15.727169 7 Li s 74 4.666521 5 Li px + 134 4.609535 7 Li pz 76 -3.272544 5 Li pz + 98 3.003691 6 Li s 132 -2.492733 7 Li px + 16 2.228415 1 Li py 10 -2.197872 1 Li s + + Vector 36 Occ=0.000000D+00 E=-2.310262D-02 + MO Center= -1.9D+00, -9.2D-01, -4.0D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.779291 6 Li s 14 -23.923300 1 Li s + 17 -9.977877 1 Li pz 103 -8.055940 6 Li px + 73 -6.437987 5 Li s 132 -3.389446 7 Li px + 33 -2.614425 2 H s 105 -2.309527 6 Li pz + 74 2.099778 5 Li px 53 1.668493 4 H s + + Vector 37 Occ=0.000000D+00 E=-2.296226D-02 + MO Center= 3.2D-03, -1.0D+00, -1.3D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 40.155210 6 Li s 14 -32.102640 1 Li s + 15 -9.494325 1 Li px 105 -8.967885 6 Li pz + 131 -4.830237 7 Li s 103 -4.804206 6 Li px + 73 -3.468152 5 Li s 76 -3.184974 5 Li pz + 17 -2.422550 1 Li pz 53 -2.106972 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.057239D-02 + MO Center= 6.0D-01, -6.7D-01, 5.8D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.998575 1 Li s 131 -14.243704 7 Li s + 73 -13.575960 5 Li s 98 -8.310480 6 Li s + 10 4.734122 1 Li s 16 4.253581 1 Li py + 134 3.379339 7 Li pz 74 3.235213 5 Li px + 53 2.974777 4 H s 102 -2.970807 6 Li s + + Vector 39 Occ=0.000000D+00 E=-1.475842D-02 + MO Center= -1.2D+00, 6.2D-02, -1.2D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.798674 1 Li s 73 -21.091406 5 Li s + 131 -19.809038 7 Li s 102 14.962565 6 Li s + 10 -5.195622 1 Li s 76 -4.450704 5 Li pz + 16 4.323513 1 Li py 132 -4.178423 7 Li px + 74 4.097169 5 Li px 134 3.962453 7 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.332221D-02 + MO Center= -2.8D-01, 3.2D-01, 9.3D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.117526 7 Li s 73 17.907230 5 Li s + 17 8.495786 1 Li pz 15 -8.442803 1 Li px + 127 5.923601 7 Li s 69 -5.879210 5 Li s + 11 4.302598 1 Li px 134 4.316109 7 Li pz + 13 -4.294415 1 Li pz 74 -3.955123 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.233420D-02 + MO Center= -1.3D-01, 3.7D-01, -2.9D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.510866 1 Li s 98 -4.841026 6 Li s + 14 4.016987 1 Li s 102 -3.391790 6 Li s + 13 2.102676 1 Li pz 150 1.955382 8 H s + 11 1.758515 1 Li px 17 -1.716190 1 Li pz + 101 1.632496 6 Li pz 99 1.600157 6 Li px + + Vector 42 Occ=0.000000D+00 E=-2.577842D-03 + MO Center= -2.9D-01, -1.8D+00, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.296014 1 Li s 102 -2.504571 6 Li s + 73 -1.804144 5 Li s 131 -1.811045 7 Li s + 33 0.898327 2 H s 100 0.810695 6 Li py + 12 0.773479 1 Li py 53 0.746865 4 H s + 96 -0.702658 6 Li py 129 0.701740 7 Li py + + Vector 43 Occ=0.000000D+00 E= 2.315316D-03 + MO Center= 7.7D-01, -3.9D-01, 8.9D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.760434 1 Li s 102 -23.939450 6 Li s + 105 4.194517 6 Li pz 103 4.165334 6 Li px + 127 3.763504 7 Li s 69 3.518631 5 Li s + 98 3.268313 6 Li s 131 -3.200635 7 Li s + 33 -3.045332 2 H s 17 3.021852 1 Li pz + + Vector 44 Occ=0.000000D+00 E= 6.371599D-03 + MO Center= -3.6D-01, -2.6D+00, -3.0D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -27.202049 7 Li s 73 26.480362 5 Li s + 15 -12.447889 1 Li px 17 12.381310 1 Li pz + 53 6.256519 4 H s 33 -6.161662 2 H s + 134 4.226984 7 Li pz 74 -4.104598 5 Li px + 69 -3.827532 5 Li s 127 3.568584 7 Li s + + Vector 45 Occ=0.000000D+00 E= 8.577872D-03 + MO Center= -5.4D-01, -4.4D-01, -1.4D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.194265 1 Li s 102 -8.689369 6 Li s + 15 3.104538 1 Li px 10 -2.713875 1 Li s + 72 1.860555 5 Li pz 105 1.812785 6 Li pz + 98 -1.657971 6 Li s 128 1.554652 7 Li px + 127 1.412715 7 Li s 17 1.386212 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 8.802260D-03 + MO Center= -1.6D+00, -2.6D+00, -9.1D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 5.628481 1 Li pz 131 -4.816480 7 Li s + 73 4.779040 5 Li s 15 -4.158779 1 Li px + 14 3.181977 1 Li s 102 -3.019577 6 Li s + 103 2.400906 6 Li px 13 -1.492863 1 Li pz + 105 -1.485575 6 Li pz 134 1.254033 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.500470D-02 + MO Center= -6.4D-01, -1.4D-01, -7.1D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.963666 5 Li s 131 -12.010181 7 Li s + 15 -3.483487 1 Li px 17 3.455664 1 Li pz + 53 2.568303 4 H s 33 -2.549320 2 H s + 134 2.063389 7 Li pz 74 -2.043352 5 Li px + 76 2.004116 5 Li pz 132 -2.012654 7 Li px + + Vector 48 Occ=0.000000D+00 E= 1.827690D-02 + MO Center= 6.3D-01, -1.5D+00, 5.8D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.259073 6 Li s 73 -19.573329 5 Li s + 131 -19.418668 7 Li s 14 16.134113 1 Li s + 98 -7.074744 6 Li s 76 -4.803885 5 Li pz + 132 -4.741094 7 Li px 103 -3.158411 6 Li px + 105 -3.098096 6 Li pz 16 2.773224 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.367620D-02 + MO Center= -8.1D-01, -9.5D-01, -8.5D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.206955 1 Li s 102 -32.241894 6 Li s + 15 6.449079 1 Li px 98 6.063190 6 Li s + 17 5.999676 1 Li pz 10 -5.693734 1 Li s + 103 5.556207 6 Li px 105 5.505974 6 Li pz + 73 -4.804759 5 Li s 131 -4.265021 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.775443D-02 + MO Center= -2.5D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.646115 1 Li s 73 -7.378553 5 Li s + 131 -7.013989 7 Li s 98 3.507408 6 Li s + 100 1.794182 6 Li py 74 1.601070 5 Li px + 134 1.542064 7 Li pz 72 -1.482918 5 Li pz + 127 -1.419288 7 Li s 128 -1.415582 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.016839D-02 + MO Center= -6.2D-01, -9.2D-01, -6.5D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.441502 7 Li s 73 16.794082 5 Li s + 17 9.147688 1 Li pz 15 -8.778715 1 Li px + 134 4.022822 7 Li pz 74 -3.869402 5 Li px + 33 3.744079 2 H s 53 -3.611808 4 H s + 11 2.060487 1 Li px 13 -2.051390 1 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.071919D-02 + MO Center= -2.7D-01, -1.2D+00, -1.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -35.751436 7 Li s 73 34.827704 5 Li s + 17 13.052524 1 Li pz 15 -12.583412 1 Li px + 132 -5.147691 7 Li px 76 5.105528 5 Li pz + 134 4.811213 7 Li pz 74 -4.522293 5 Li px + 69 -4.495423 5 Li s 127 4.451513 7 Li s + + Vector 53 Occ=0.000000D+00 E= 3.490344D-02 + MO Center= -2.9D-01, -2.3D+00, -4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.340801 1 Li s 73 -12.000644 5 Li s + 102 -11.532695 6 Li s 131 -9.493210 7 Li s + 53 4.280289 4 H s 33 3.709345 2 H s + 98 -3.477831 6 Li s 15 3.120465 1 Li px + 74 2.554063 5 Li px 10 -2.235948 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.920569D-02 + MO Center= -7.8D-01, -1.3D+00, -8.6D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.283868 1 Li s 73 -13.081460 5 Li s + 131 -13.108919 7 Li s 10 -9.694930 1 Li s + 53 -5.567984 4 H s 33 -5.142303 2 H s + 69 5.117981 5 Li s 127 5.006553 7 Li s + 98 3.615816 6 Li s 134 2.996382 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.407465D-02 + MO Center= -6.5D-01, -1.2D+00, -6.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.399113 1 Li s 98 -7.622964 6 Li s + 73 -7.095174 5 Li s 131 -6.713513 7 Li s + 53 5.837833 4 H s 33 5.771230 2 H s + 102 3.983147 6 Li s 16 2.598729 1 Li py + 99 2.109187 6 Li px 101 2.048124 6 Li pz + + Vector 56 Occ=0.000000D+00 E= 6.314037D-02 + MO Center= -8.1D-02, -8.4D-01, 1.3D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.338641 4 H s 33 5.151648 2 H s + 131 4.987619 7 Li s 127 -4.659086 7 Li s + 69 4.411752 5 Li s 73 -4.197556 5 Li s + 128 -1.702160 7 Li px 72 1.641273 5 Li pz + 134 -1.428879 7 Li pz 130 1.410818 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.403808D-02 + MO Center= -6.5D-01, -1.1D+00, -5.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.110096 4 H s 33 -7.011333 2 H s + 10 6.797603 1 Li s 14 -3.472540 1 Li s + 13 2.283163 1 Li pz 11 2.215035 1 Li px + 94 1.750475 6 Li s 131 1.522381 7 Li s + 69 1.397197 5 Li s 73 1.375065 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.322085D-02 + MO Center= -1.5D-01, -4.9D-01, -4.8D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.761401 6 Li s 131 -8.797342 7 Li s + 69 -5.476584 5 Li s 13 -4.015545 1 Li pz + 15 -3.621418 1 Li px 73 3.323998 5 Li s + 127 2.964764 7 Li s 11 2.869535 1 Li px + 14 -2.851986 1 Li s 17 2.583556 1 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.362128D-02 + MO Center= -4.1D-02, 1.1D+00, 2.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.101754 6 Li s 73 -8.205347 5 Li s + 14 -4.939555 1 Li s 127 -4.639378 7 Li s + 33 3.504793 2 H s 53 3.481845 4 H s + 150 -3.436514 8 H s 11 -3.158739 1 Li px + 43 3.165577 3 H s 17 -2.909690 1 Li pz + + Vector 60 Occ=0.000000D+00 E= 9.016884D-02 + MO Center= 9.3D-02, 5.6D-01, 1.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.603879 1 Li s 102 -8.444332 6 Li s + 98 -5.127243 6 Li s 10 3.392080 1 Li s + 43 -3.028047 3 H s 150 2.904206 8 H s + 33 2.230839 2 H s 53 2.097713 4 H s + 101 1.741965 6 Li pz 15 1.731313 1 Li px + + Vector 61 Occ=0.000000D+00 E= 1.026185D-01 + MO Center= -4.3D-01, -9.7D-01, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.136234 4 H s 33 2.983718 2 H s + 32 -0.737521 2 H s 52 0.719600 4 H s + 11 0.654166 1 Li px 13 -0.654312 1 Li pz + 87 -0.548968 5 Li dyz 142 0.543076 7 Li dxy + 143 -0.469079 7 Li dxz 85 0.458870 5 Li dxz + + Vector 62 Occ=0.000000D+00 E= 1.227227D-01 + MO Center= 1.8D-01, -1.3D+00, -7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.557676 4 H s 10 -3.575757 1 Li s + 33 2.462486 2 H s 13 -1.902474 1 Li pz + 131 -1.757712 7 Li s 69 -1.591273 5 Li s + 94 -1.247227 6 Li s 97 0.983525 6 Li pz + 102 0.895332 6 Li s 17 0.888625 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.233715D-01 + MO Center= -1.1D+00, -1.1D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.577877 2 H s 73 -3.401020 5 Li s + 127 -3.312854 7 Li s 131 3.205573 7 Li s + 69 3.057624 5 Li s 11 -2.541010 1 Li px + 13 1.766603 1 Li pz 15 1.683430 1 Li px + 17 -1.523058 1 Li pz 10 -1.301611 1 Li s + + Vector 64 Occ=0.000000D+00 E= 1.323479D-01 + MO Center= -4.8D-01, -1.2D+00, 1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.149058 4 H s 33 4.753235 2 H s + 13 -1.417892 1 Li pz 11 1.286234 1 Li px + 144 -0.843027 7 Li dyy 95 0.832380 6 Li px + 65 0.825681 5 Li s 123 -0.798641 7 Li s + 97 -0.723338 6 Li pz 101 -0.725859 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.331961D-01 + MO Center= -1.1D-01, -1.1D+00, -7.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.224671 2 H s 98 -2.055732 6 Li s + 10 1.748958 1 Li s 102 -1.265643 6 Li s + 69 -1.197954 5 Li s 14 1.185304 1 Li s + 127 -1.160764 7 Li s 53 1.132210 4 H s + 99 0.920041 6 Li px 101 0.772713 6 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.475629D-01 + MO Center= -6.1D-01, -9.2D-01, -6.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.403870 2 H s 53 3.346427 4 H s + 98 -3.334537 6 Li s 10 2.181737 1 Li s + 127 -1.166905 7 Li s 84 1.143899 5 Li dxy + 145 1.140268 7 Li dyz 69 -1.129161 5 Li s + 94 -0.871519 6 Li s 6 -0.817052 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.729707D-01 + MO Center= -3.3D-01, -9.1D-01, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.965562 6 Li s 14 -3.071095 1 Li s + 10 2.216513 1 Li s 98 -1.896889 6 Li s + 87 -0.869141 5 Li dyz 142 -0.857227 7 Li dxy + 11 0.759982 1 Li px 13 0.760908 1 Li pz + 103 -0.746553 6 Li px 105 -0.734430 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.756933D-01 + MO Center= 8.0D-02, -1.2D+00, 7.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.441277 4 H s 33 1.375874 2 H s + 32 1.111738 2 H s 52 -1.094925 4 H s + 131 1.060200 7 Li s 142 1.060003 7 Li dxy + 87 -1.032420 5 Li dyz 73 -0.987438 5 Li s + 116 -0.926200 6 Li dyz 113 0.909245 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.049925D-01 + MO Center= -1.9D-02, -1.3D+00, -5.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.990376 5 Li s 127 2.925398 7 Li s + 10 -2.587801 1 Li s 53 -1.897012 4 H s + 33 -1.645491 2 H s 72 1.191995 5 Li pz + 128 1.154920 7 Li px 114 -1.084454 6 Li dxz + 85 -0.924744 5 Li dxz 143 -0.916210 7 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.222311D-01 + MO Center= 9.9D-02, -1.2D+00, 6.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.662424 1 Li s 131 -2.803117 7 Li s + 73 -2.784915 5 Li s 98 -2.604535 6 Li s + 69 1.512819 5 Li s 127 1.492169 7 Li s + 115 1.084351 6 Li dyy 102 0.947605 6 Li s + 72 0.804022 5 Li pz 128 0.796277 7 Li px + + Vector 71 Occ=0.000000D+00 E= 2.248175D-01 + MO Center= -5.9D-01, -1.5D+00, -1.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.890738 2 H s 98 -4.415699 6 Li s + 73 -4.344968 5 Li s 131 2.246411 7 Li s + 15 1.981378 1 Li px 32 1.869273 2 H s + 14 1.811998 1 Li s 17 -1.792204 1 Li pz + 9 -1.659767 1 Li pz 99 1.584111 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.254066D-01 + MO Center= 4.7D-02, -1.5D+00, -4.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.964452 4 H s 98 -7.703843 6 Li s + 33 5.841467 2 H s 131 -3.864967 7 Li s + 14 3.243253 1 Li s 94 -2.109723 6 Li s + 6 -2.034430 1 Li s 52 2.035503 4 H s + 101 1.956151 6 Li pz 65 -1.878955 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.435104D-01 + MO Center= 5.1D-02, -1.1D+00, -6.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.830927 4 H s 33 3.572246 2 H s + 69 3.090961 5 Li s 127 -3.025107 7 Li s + 131 1.938133 7 Li s 52 -1.894851 4 H s + 32 1.765283 2 H s 73 -1.735714 5 Li s + 68 1.234598 5 Li pz 65 1.195915 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.566926D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.592357 2 H s 52 -1.590210 4 H s + 24 1.375770 1 Li dxx 29 -1.376683 1 Li dzz + 53 -0.861062 4 H s 28 0.698970 1 Li dyz + 33 0.648396 2 H s 25 -0.634906 1 Li dxy + 9 -0.601685 1 Li pz 7 0.585626 1 Li px + + Vector 75 Occ=0.000000D+00 E= 2.612040D-01 + MO Center= -3.4D-01, -1.3D+00, -3.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.289449 1 Li s 102 -4.184537 6 Li s + 25 1.489088 1 Li dxy 28 1.446829 1 Li dyz + 113 1.312795 6 Li dxy 116 1.298123 6 Li dyz + 53 -1.199671 4 H s 33 -1.124702 2 H s + 32 0.899591 2 H s 52 0.863857 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.751747D-01 + MO Center= 1.3D-01, -1.1D+00, 2.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.046961 6 Li s 102 -5.056602 6 Li s + 32 -4.171864 2 H s 52 -4.067593 4 H s + 33 -3.982842 2 H s 53 -3.921608 4 H s + 95 -3.434453 6 Li px 97 -3.408727 6 Li pz + 123 2.896724 7 Li s 65 2.701165 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.928067D-01 + MO Center= -2.8D-01, -1.2D+00, -7.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.774653 1 Li s 102 -11.401943 6 Li s + 10 -5.660106 1 Li s 73 -4.247544 5 Li s + 6 -4.176771 1 Li s 7 -4.009191 1 Li px + 97 -3.942144 6 Li pz 9 -3.894985 1 Li pz + 33 3.694579 2 H s 94 3.343376 6 Li s + + Vector 78 Occ=0.000000D+00 E= 2.952577D-01 + MO Center= -2.9D-01, -1.3D+00, -4.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.473000 7 Li s 53 -6.739901 4 H s + 52 -5.818783 4 H s 73 -5.557807 5 Li s + 33 5.174598 2 H s 14 -4.891613 1 Li s + 32 4.783532 2 H s 95 3.713157 6 Li px + 68 3.175135 5 Li pz 65 2.952775 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.243075D-01 + MO Center= -7.2D-01, -1.1D+00, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.447119 5 Li s 131 -4.367507 7 Li s + 17 2.044226 1 Li pz 15 -2.025973 1 Li px + 69 -1.923037 5 Li s 127 1.846432 7 Li s + 9 -1.415901 1 Li pz 7 1.385060 1 Li px + 28 -1.389563 1 Li dyz 25 1.367680 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.323573D-01 + MO Center= -6.0D-01, -7.6D-01, -6.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.088092 1 Li s 73 -6.059870 5 Li s + 131 -5.917338 7 Li s 102 5.803697 6 Li s + 10 -3.355099 1 Li s 65 2.808361 5 Li s + 123 2.710711 7 Li s 26 2.154410 1 Li dxz + 33 1.680324 2 H s 69 1.652216 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.412991D-01 + MO Center= 1.6D-01, 1.9D+00, 1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.588615 1 Li s 102 -4.208901 6 Li s + 131 -2.576058 7 Li s 73 -2.423386 5 Li s + 98 2.095936 6 Li s 53 -2.002066 4 H s + 33 -1.834867 2 H s 6 -1.762704 1 Li s + 97 -1.354857 6 Li pz 95 -1.311902 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.540472D-01 + MO Center= -1.7D-01, -7.4D-01, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.611504 1 Li s 10 -3.171456 1 Li s + 131 -2.301914 7 Li s 53 -2.082966 4 H s + 6 -2.054531 1 Li s 33 -1.950616 2 H s + 73 -1.959043 5 Li s 127 1.433074 7 Li s + 69 1.360968 5 Li s 27 1.243230 1 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.584721D-01 + MO Center= -2.7D-01, -6.0D-01, -3.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.033540 5 Li s 131 -11.892940 7 Li s + 17 4.389715 1 Li pz 15 -4.349295 1 Li px + 53 -4.050881 4 H s 33 3.959568 2 H s + 52 -2.292025 4 H s 65 -2.285091 5 Li s + 32 2.265623 2 H s 123 2.214904 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.667168D-01 + MO Center= -5.3D-01, -9.6D-01, -7.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.179646 5 Li py 125 -1.087791 7 Li py + 63 -0.862831 5 Li py 71 -0.842397 5 Li py + 121 0.814969 7 Li py 129 0.813868 7 Li py + 127 -0.734035 7 Li s 69 0.554407 5 Li s + 52 0.543847 4 H s 11 -0.533366 1 Li px + + Vector 85 Occ=0.000000D+00 E= 3.689857D-01 + MO Center= -4.7D-01, -3.5D-01, -2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.872296 1 Li s 102 -3.621399 6 Li s + 131 -2.787678 7 Li s 53 -2.682538 4 H s + 33 -2.524641 2 H s 73 -2.509801 5 Li s + 117 1.280488 6 Li dzz 112 1.244556 6 Li dxx + 6 -1.218482 1 Li s 69 1.162953 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.760356D-01 + MO Center= -4.8D-01, -8.7D-01, -4.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.525400 1 Li s 131 -2.705508 7 Li s + 98 -2.573085 6 Li s 73 -2.540824 5 Li s + 53 2.128618 4 H s 33 2.114781 2 H s + 94 -1.953692 6 Li s 10 1.259977 1 Li s + 52 1.055354 4 H s 32 1.045601 2 H s + + Vector 87 Occ=0.000000D+00 E= 3.864555D-01 + MO Center= -7.1D-01, -1.1D+00, 7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.888631 4 H s 102 -2.000484 6 Li s + 33 -1.490479 2 H s 131 1.493891 7 Li s + 117 -1.293186 6 Li dzz 73 1.269269 5 Li s + 11 -1.146367 1 Li px 94 1.069426 6 Li s + 14 -0.921822 1 Li s 7 0.858395 1 Li px + + Vector 88 Occ=0.000000D+00 E= 3.865103D-01 + MO Center= 4.9D-01, -9.4D-01, -9.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.953756 6 Li s 73 -3.154770 5 Li s + 131 -2.959063 7 Li s 14 2.519350 1 Li s + 33 -2.383661 2 H s 94 -2.355670 6 Li s + 112 1.905096 6 Li dxx 98 -1.753596 6 Li s + 115 1.718034 6 Li dyy 117 1.430379 6 Li dzz + + Vector 89 Occ=0.000000D+00 E= 3.915199D-01 + MO Center= 5.8D-01, -1.1D+00, 5.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.337975 1 Li s 102 -2.136957 6 Li s + 96 1.439023 6 Li py 92 -1.078177 6 Li py + 100 -1.057588 6 Li py 123 -0.896109 7 Li s + 65 -0.866001 5 Li s 8 -0.735081 1 Li py + 10 -0.640708 1 Li s 98 0.634252 6 Li s + + Vector 90 Occ=0.000000D+00 E= 4.100791D-01 + MO Center= -4.9D-01, -1.1D+00, -4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.329902 2 H s 52 -2.300650 4 H s + 97 -2.049220 6 Li pz 95 2.031647 6 Li px + 53 -1.853575 4 H s 33 1.720301 2 H s + 126 1.616831 7 Li pz 66 -1.582054 5 Li px + 83 1.262367 5 Li dxx 146 -1.265674 7 Li dzz + + Vector 91 Occ=0.000000D+00 E= 4.132994D-01 + MO Center= -7.9D-01, -1.5D+00, -7.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.118173 1 Li s 8 -1.440100 1 Li py + 73 -1.132539 5 Li s 131 -1.105580 7 Li s + 12 1.095748 1 Li py 4 1.088306 1 Li py + 26 -0.976899 1 Li dxz 6 -0.948977 1 Li s + 94 0.832618 6 Li s 52 -0.809360 4 H s + + Vector 92 Occ=0.000000D+00 E= 4.212866D-01 + MO Center= -1.2D-01, -1.6D+00, -1.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.408320 1 Li dxz 97 2.950139 6 Li pz + 95 2.899044 6 Li px 114 -2.616546 6 Li dxz + 7 2.528939 1 Li px 9 2.530992 1 Li pz + 112 -2.096280 6 Li dxx 117 -2.097964 6 Li dzz + 53 1.992407 4 H s 33 1.785796 2 H s + + Vector 93 Occ=0.000000D+00 E= 4.536707D-01 + MO Center= -6.5D-01, -1.4D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.042093 4 H s 33 4.707161 2 H s + 52 4.010453 4 H s 32 3.895540 2 H s + 26 -3.498345 1 Li dxz 98 -2.994836 6 Li s + 124 -3.004856 7 Li px 68 -2.893111 5 Li pz + 141 -2.427143 7 Li dxx 146 -2.326986 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.634329D-01 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.668746 7 Li s 73 1.636612 5 Li s + 127 -0.557244 7 Li s 69 0.525157 5 Li s + 17 0.502405 1 Li pz 15 -0.495278 1 Li px + 154 -0.407803 8 H px 156 0.407625 8 H pz + 47 -0.401852 3 H px 49 0.401553 3 H pz + + Vector 95 Occ=0.000000D+00 E= 4.717755D-01 + MO Center= -1.1D+00, -8.5D-01, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.193337 2 H s 9 -4.783637 1 Li pz + 29 -3.766437 1 Li dzz 98 -2.502286 6 Li s + 24 -2.280300 1 Li dxx 131 2.114149 7 Li s + 13 2.000055 1 Li pz 6 1.932518 1 Li s + 33 1.874363 2 H s 97 -1.717484 6 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.721636D-01 + MO Center= 3.5D-02, -1.1D+00, -1.2D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.405099 4 H s 7 -5.173895 1 Li px + 24 -3.287633 1 Li dxx 73 2.572375 5 Li s + 11 2.319086 1 Li px 32 -2.075641 2 H s + 131 -1.944052 7 Li s 53 1.899100 4 H s + 98 -1.897057 6 Li s 95 -1.886674 6 Li px + + Vector 97 Occ=0.000000D+00 E= 4.993042D-01 + MO Center= 3.1D-01, 2.7D+00, 3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.381687 6 Li s 102 -2.226757 6 Li s + 24 -2.118601 1 Li dxx 29 -2.058648 1 Li dzz + 33 -1.930762 2 H s 7 -1.824818 1 Li px + 53 -1.814347 4 H s 95 -1.635784 6 Li px + 9 -1.522741 1 Li pz 97 -1.402382 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 4.996658D-01 + MO Center= 5.5D-02, -1.1D+00, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.807169 5 Li s 123 -2.582637 7 Li s + 9 -2.389361 1 Li pz 88 -2.298785 5 Li dzz + 68 -2.108901 5 Li pz 7 2.062464 1 Li px + 141 2.040421 7 Li dxx 83 -1.914701 5 Li dxx + 97 -1.868147 6 Li pz 124 1.829405 7 Li px + + Vector 99 Occ=0.000000D+00 E= 5.143434D-01 + MO Center= 1.4D-01, -1.1D+00, 2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.256529 6 Li px 112 -3.244732 6 Li dxx + 117 -3.136519 6 Li dzz 97 3.076128 6 Li pz + 32 2.940518 2 H s 52 2.840696 4 H s + 26 2.550803 1 Li dxz 123 -2.293881 7 Li s + 65 -2.130490 5 Li s 94 1.791142 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.328478D-01 + MO Center= 6.1D-01, 4.0D+00, 6.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.803106 6 Li s 14 -5.985313 1 Li s + 149 3.804649 8 H s 42 -3.759257 3 H s + 150 -3.328034 8 H s 43 3.200598 3 H s + 73 -1.405650 5 Li s 131 -1.356893 7 Li s + 103 -1.320069 6 Li px 105 -1.309638 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.651588D-01 + MO Center= -3.2D-01, -1.6D+00, 2.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.197174 2 H s 52 -4.788219 4 H s + 33 -2.063354 2 H s 123 -1.775762 7 Li s + 65 1.694313 5 Li s 9 1.644535 1 Li pz + 97 -1.586442 6 Li pz 127 1.571834 7 Li s + 124 -1.510547 7 Li px 95 1.471837 6 Li px + + Vector 102 Occ=0.000000D+00 E= 5.757949D-01 + MO Center= 2.0D-01, -1.6D+00, -2.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.528150 4 H s 94 -3.888843 6 Li s + 53 -3.447389 4 H s 32 3.338866 2 H s + 98 3.256067 6 Li s 33 -3.224276 2 H s + 6 -3.179984 1 Li s 102 -3.106438 6 Li s + 24 2.215646 1 Li dxx 29 2.203651 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.968104D-01 + MO Center= 1.4D-01, -1.3D+00, -4.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.044009 4 H s 32 2.817469 2 H s + 131 -1.951969 7 Li s 73 1.892461 5 Li s + 65 1.329699 5 Li s 123 -1.231223 7 Li s + 127 1.214783 7 Li s 69 -1.142864 5 Li s + 97 -0.908542 6 Li pz 17 0.862558 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.226554D-01 + MO Center= -9.2D-03, -1.3D+00, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.834884 6 Li s 32 2.705102 2 H s + 52 2.363548 4 H s 14 -1.859939 1 Li s + 123 -1.255899 7 Li s 65 -1.182200 5 Li s + 95 1.164385 6 Li px 98 1.155624 6 Li s + 124 -1.064723 7 Li px 68 -1.046925 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.700481D-01 + MO Center= -3.8D-01, -1.5D+00, -2.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.506285 4 H s 32 3.312327 2 H s + 9 -2.125220 1 Li pz 7 1.996157 1 Li px + 29 -1.509611 1 Li dzz 24 1.397240 1 Li dxx + 97 -1.207738 6 Li pz 95 1.027866 6 Li px + 39 -0.873298 2 H pz 57 0.821892 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.993868D-01 + MO Center= 1.6D-01, -1.3D+00, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.241627 7 Li s 65 -1.096689 5 Li s + 112 -0.783355 6 Li dxx 69 -0.770160 5 Li s + 59 -0.765691 4 H pz 117 0.730270 6 Li dzz + 37 0.725368 2 H px 127 0.705506 7 Li s + 97 -0.576194 6 Li pz 144 -0.555548 7 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.170920D-01 + MO Center= -2.1D-01, -1.1D+00, -1.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.259073 1 Li s 32 -2.207902 2 H s + 102 2.165156 6 Li s 52 -2.149144 4 H s + 33 1.928478 2 H s 98 -1.867008 6 Li s + 53 1.833651 4 H s 7 1.171997 1 Li px + 14 -1.088828 1 Li s 9 1.078065 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.244573D-01 + MO Center= 6.4D-01, 4.0D+00, 6.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.757062 6 Li s 41 0.740033 3 H s + 148 0.726615 8 H s 47 -0.645879 3 H px + 49 -0.645323 3 H pz 154 0.648248 8 H px + 156 0.647474 8 H pz 42 -0.614699 3 H s + 149 -0.586144 8 H s 73 0.453430 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.465444D-01 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849448 3 H px 49 -0.848510 3 H pz + 154 -0.845993 8 H px 156 0.844843 8 H pz + 69 -0.196056 5 Li s 127 0.187421 7 Li s + 131 -0.077386 7 Li s 72 -0.063303 5 Li pz + 99 0.062630 6 Li px 101 -0.059594 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.504228D-01 + MO Center= 6.3D-01, 4.0D+00, 6.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.212945 6 Li s 155 -1.186099 8 H py + 48 1.175668 3 H py 10 0.671544 1 Li s + 14 -0.534599 1 Li s 53 0.505568 4 H s + 33 0.491160 2 H s 32 -0.469767 2 H s + 52 -0.455316 4 H s 102 0.384807 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.702260D-01 + MO Center= -1.2D-01, -1.2D+00, -1.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.731306 7 Li s 65 1.559952 5 Li s + 53 -1.549933 4 H s 33 -1.459190 2 H s + 94 -1.279270 6 Li s 69 1.019840 5 Li s + 127 0.985099 7 Li s 115 0.954199 6 Li dyy + 6 -0.919368 1 Li s 146 -0.635865 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.073498D+00 + MO Center= -8.4D-02, -7.8D-01, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.986379 5 Li dxy 139 -0.758766 7 Li dyz + 81 0.718604 5 Li dyz 52 -0.709561 4 H s + 32 0.607501 2 H s 136 -0.576240 7 Li dxy + 53 -0.501913 4 H s 77 -0.481505 5 Li dxx + 84 -0.440052 5 Li dxy 80 0.399232 5 Li dyy + + Vector 113 Occ=0.000000D+00 E= 1.079479D+00 + MO Center= 1.2D+00, -7.8D-01, -2.6D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.044304 5 Li dxz 78 0.943875 5 Li dxy + 80 -0.674619 5 Li dyy 131 0.610448 7 Li s + 6 0.580627 1 Li s 85 -0.507866 5 Li dxz + 77 0.488050 5 Li dxx 13 -0.483958 1 Li pz + 84 -0.480201 5 Li dxy 53 -0.464090 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.080937D+00 + MO Center= -2.3D+00, -8.1D-01, 9.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 1.013599 7 Li dxz 138 -0.749384 7 Li dyy + 140 0.600666 7 Li dzz 53 0.526909 4 H s + 127 -0.504262 7 Li s 6 0.470236 1 Li s + 143 -0.466361 7 Li dxz 78 -0.458736 5 Li dxy + 139 0.429940 7 Li dyz 9 -0.426658 1 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.082661D+00 + MO Center= -1.5D+00, -8.0D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.964092 1 Li s 139 -1.468024 7 Li dyz + 78 -0.998424 5 Li dxy 33 0.936682 2 H s + 6 -0.827315 1 Li s 98 -0.765658 6 Li s + 145 0.737163 7 Li dyz 73 -0.691324 5 Li s + 53 0.676223 4 H s 102 -0.639183 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.114503D+00 + MO Center= -1.3D-02, -8.6D-01, -1.1D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.116014 4 H s 52 1.010260 4 H s + 32 -0.790480 2 H s 82 -0.771077 5 Li dzz + 33 -0.755767 2 H s 123 -0.709305 7 Li s + 81 -0.682639 5 Li dyz 97 0.685571 6 Li pz + 86 -0.673314 5 Li dyy 144 0.606458 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.117522D+00 + MO Center= -9.9D-01, -8.7D-01, -3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.409255 1 Li s 14 -2.307092 1 Li s + 98 -1.682750 6 Li s 10 1.524814 1 Li s + 33 1.204311 2 H s 65 -1.106851 5 Li s + 123 -1.020158 7 Li s 32 0.933452 2 H s + 27 -0.910855 1 Li dyy 73 0.881195 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.121052D+00 + MO Center= -7.1D-02, -1.1D+00, 3.3D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.450897 1 Li s 65 -2.371150 5 Li s + 14 -1.902929 1 Li s 94 -1.866964 6 Li s + 123 -1.789193 7 Li s 10 1.472436 1 Li s + 98 -1.304381 6 Li s 102 1.280466 6 Li s + 53 1.075819 4 H s 115 0.955781 6 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.126059D+00 + MO Center= -1.2D-02, -1.0D+00, -2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.990728 7 Li s 53 2.643551 4 H s + 65 -2.527592 5 Li s 33 -2.183991 2 H s + 52 1.850700 4 H s 32 -1.636372 2 H s + 131 -1.465921 7 Li s 127 1.385323 7 Li s + 69 -1.239374 5 Li s 73 1.093809 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.130967D+00 + MO Center= -2.4D-01, -1.1D+00, 1.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.993332 2 H s 53 2.586162 4 H s + 94 -2.320129 6 Li s 98 -2.132614 6 Li s + 14 1.719814 1 Li s 73 -1.561326 5 Li s + 10 -1.536013 1 Li s 123 -1.522320 7 Li s + 102 1.502966 6 Li s 131 -1.345781 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.148271D+00 + MO Center= 5.7D-01, -1.4D+00, 4.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.553843 1 Li s 110 -1.271532 6 Li dyz + 107 -1.159595 6 Li dxy 6 -0.904364 1 Li s + 102 -0.867405 6 Li s 116 0.859946 6 Li dyz + 113 0.808702 6 Li dxy 98 -0.619398 6 Li s + 69 0.586711 5 Li s 10 -0.530286 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.149648D+00 + MO Center= -7.2D-01, -9.0D-01, -6.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.497574 7 Li s 73 1.441543 5 Li s + 9 -1.004733 1 Li pz 7 0.970878 1 Li px + 127 0.915263 7 Li s 143 -0.893639 7 Li dxz + 69 -0.885482 5 Li s 85 0.887861 5 Li dxz + 79 -0.766671 5 Li dxz 137 0.752512 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.162025D+00 + MO Center= -5.0D-01, -1.6D+00, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.095963 4 H s 22 1.033304 1 Li dyz + 32 -1.036091 2 H s 19 1.025758 1 Li dxy + 6 -0.887587 1 Li s 53 -0.816360 4 H s + 94 -0.812060 6 Li s 108 -0.772652 6 Li dxz + 112 0.720393 6 Li dxx 117 0.720641 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.164759D+00 + MO Center= 9.2D-01, -1.5D+00, 9.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.652764 4 H s 33 1.589332 2 H s + 107 1.400112 6 Li dxy 110 -1.318477 6 Li dyz + 32 1.283547 2 H s 52 -1.217022 4 H s + 113 -0.810100 6 Li dxy 116 0.725241 6 Li dyz + 69 0.694656 5 Li s 127 -0.696002 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.166865D+00 + MO Center= -1.3D-03, -1.5D+00, -4.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.349530 1 Li s 94 2.009192 6 Li s + 108 1.359151 6 Li dxz 14 -1.351783 1 Li s + 114 -0.980476 6 Li dxz 19 0.844482 1 Li dxy + 10 -0.809157 1 Li s 65 0.804258 5 Li s + 22 0.731986 1 Li dyz 123 0.687878 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.194274D+00 + MO Center= -2.4D-01, -1.5D+00, -2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.024327 6 Li s 6 -4.789016 1 Li s + 14 2.319188 1 Li s 115 -1.822976 6 Li dyy + 10 -1.784517 1 Li s 27 1.783371 1 Li dyy + 102 -1.733715 6 Li s 98 1.473574 6 Li s + 117 -1.359634 6 Li dzz 112 -1.332257 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.217849D+00 + MO Center= -9.7D-01, -1.5D+00, -9.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.654416 7 Li s 65 1.534968 5 Li s + 22 -1.371990 1 Li dyz 131 1.352580 7 Li s + 19 1.322089 1 Li dxy 73 -1.318625 5 Li s + 28 1.160747 1 Li dyz 25 -1.129599 1 Li dxy + 7 -0.845476 1 Li px 9 0.846744 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.267170D+00 + MO Center= -8.2D-01, -1.5D+00, -8.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.059126 5 Li s 131 -1.009631 7 Li s + 18 -0.888532 1 Li dxx 23 0.875408 1 Li dzz + 52 0.870836 4 H s 32 -0.856795 2 H s + 53 -0.745485 4 H s 33 0.734314 2 H s + 17 0.643454 1 Li pz 15 -0.640136 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.284480D+00 + MO Center= -7.6D-01, -1.5D+00, -7.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.007265 7 Li s 65 3.904409 5 Li s + 94 -3.476253 6 Li s 14 3.014829 1 Li s + 26 1.533861 1 Li dxz 131 -1.461687 7 Li s + 73 -1.415896 5 Li s 20 -1.352263 1 Li dxz + 115 1.278854 6 Li dyy 112 1.174707 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.337668D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.549368 3 H s 148 -6.545841 8 H s + 47 2.858652 3 H px 49 2.861577 3 H pz + 154 2.860582 8 H px 156 2.863455 8 H pz + 102 -1.812968 6 Li s 14 1.333858 1 Li s + 149 -1.056007 8 H s 42 1.047264 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.368197D+00 + MO Center= -2.7D-01, -1.3D+00, -2.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.803868 5 Li s 123 4.688761 7 Li s + 83 -1.824144 5 Li dxx 146 -1.793247 7 Li dzz + 86 -1.768473 5 Li dyy 144 -1.732198 7 Li dyy + 88 -1.565542 5 Li dzz 141 -1.528296 7 Li dxx + 98 -1.497102 6 Li s 26 -1.256251 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.408678D+00 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.358038 5 Li s 123 -11.304291 7 Li s + 83 -3.990552 5 Li dxx 146 3.981363 7 Li dzz + 88 -3.889730 5 Li dzz 141 3.867304 7 Li dxx + 86 -3.809373 5 Li dyy 144 3.793307 7 Li dyy + 82 -2.164201 5 Li dzz 135 2.159365 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.452090D+00 + MO Center= -6.2D-01, -8.9D-01, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.994166 7 Li s 65 13.822826 5 Li s + 6 5.502682 1 Li s 141 -5.043659 7 Li dxx + 88 -4.990408 5 Li dzz 146 -4.659298 7 Li dzz + 144 -4.631445 7 Li dyy 83 -4.597224 5 Li dxx + 86 -4.578727 5 Li dyy 94 2.802872 6 Li s + + Vector 134 Occ=0.000000D+00 E= 1.468673D+00 + MO Center= -2.1D-01, -1.0D+00, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.515389 5 Li s 123 -11.261282 7 Li s + 88 -3.998707 5 Li dzz 141 3.906690 7 Li dxx + 83 -3.732994 5 Li dxx 86 -3.651762 5 Li dyy + 146 3.657242 7 Li dzz 144 3.568352 7 Li dyy + 77 -2.050412 5 Li dxx 80 -2.029211 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.513213D+00 + MO Center= 4.1D-01, -1.5D+00, 4.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.160432 6 Li s 6 11.042318 1 Li s + 112 -6.708338 6 Li dxx 117 -6.740810 6 Li dzz + 115 -6.229811 6 Li dyy 123 -4.330245 7 Li s + 65 -4.272191 5 Li s 24 -3.751093 1 Li dxx + 29 -3.764825 1 Li dzz 27 -3.590164 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.571925D+00 + MO Center= -4.7D-01, -1.6D+00, -4.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.372103 1 Li s 94 -11.105682 6 Li s + 24 -7.303254 1 Li dxx 29 -7.303650 1 Li dzz + 27 -6.403821 1 Li dyy 112 4.491078 6 Li dxx + 117 4.479102 6 Li dzz 115 3.778846 6 Li dyy + 21 -3.708288 1 Li dyy 2 -3.526451 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.240415D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.931932 1 Li s 102 -1.820722 6 Li s + 41 1.428384 3 H s 148 1.420455 8 H s + 40 -1.122572 3 H s 147 -1.121041 8 H s + 42 -1.024781 3 H s 149 -1.022263 8 H s + 98 0.542105 6 Li s 43 0.473830 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.365516D+00 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.701667 3 H s 148 -3.702979 8 H s + 102 3.583020 6 Li s 14 -2.347579 1 Li s + 42 -2.011189 3 H s 149 2.018432 8 H s + 150 -1.500513 8 H s 43 1.462793 3 H s + 40 -1.095423 3 H s 147 1.096555 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.376896D+00 + MO Center= -3.8D-02, -1.5D+00, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.696216 2 H s 52 3.513184 4 H s + 31 -2.126997 2 H s 51 -1.999360 4 H s + 30 1.210186 2 H s 50 1.135881 4 H s + 33 -1.072496 2 H s 53 -0.946657 4 H s + 98 0.819160 6 Li s 102 -0.787419 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.406399D+00 + MO Center= 1.2D-01, -1.5D+00, -1.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.937825 4 H s 32 3.644339 2 H s + 51 2.129211 4 H s 31 -1.991295 2 H s + 50 -1.209635 4 H s 30 1.134155 2 H s + 97 -0.995581 6 Li pz 95 0.887380 6 Li px + 68 0.805551 5 Li pz 124 -0.744954 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.231850D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.555145 3 H s 148 0.552842 8 H s + 44 0.521412 3 H px 46 0.521921 3 H pz + 151 -0.520861 8 H px 153 -0.521403 8 H pz + 102 -0.495288 6 Li s 47 -0.387747 3 H px + 49 -0.388135 3 H pz 154 0.387843 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539213D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.799329 7 Li s 73 0.782908 5 Li s + 151 0.592177 8 H px 44 0.589228 3 H px + 46 -0.588513 3 H pz 153 -0.591366 8 H pz + 47 -0.284152 3 H px 49 0.283847 3 H pz + 154 -0.285016 8 H px 156 0.284618 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558607D+00 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.030425 6 Li s 45 -0.839869 3 H py + 152 -0.831971 8 H py 53 -0.739343 4 H s + 33 -0.727917 2 H s 48 0.413659 3 H py + 155 0.409873 8 H py 94 0.341398 6 Li s + 102 -0.287261 6 Li s 99 -0.274701 6 Li px + + Vector 144 Occ=0.000000D+00 E= 3.706929D+00 + MO Center= 5.9D-02, -1.5D+00, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.879181 4 H py 35 0.861610 2 H py + 32 -0.776407 2 H s 52 0.761812 4 H s + 58 0.565648 4 H py 38 -0.555814 2 H py + 73 -0.302464 5 Li s 53 0.288983 4 H s + 131 0.283351 7 Li s 97 0.278680 6 Li pz + + Vector 145 Occ=0.000000D+00 E= 3.736515D+00 + MO Center= 1.7D-02, -1.4D+00, 6.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.887582 2 H py 32 0.871717 2 H s + 55 -0.868334 4 H py 52 0.847940 4 H s + 38 0.593207 2 H py 58 0.578910 4 H py + 53 0.514667 4 H s 33 0.498308 2 H s + 6 -0.463972 1 Li s 14 -0.408002 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817729D+00 + MO Center= -1.1D-01, -1.5D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.511670 1 Li s 36 -0.869980 2 H pz + 54 -0.788340 4 H px 39 0.654392 2 H pz + 10 -0.638132 1 Li s 9 0.616644 1 Li pz + 57 0.592564 4 H px 32 -0.582519 2 H s + 7 0.556811 1 Li px 102 0.491540 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839719D+00 + MO Center= 1.3D-01, -1.5D+00, -7.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.946597 4 H s 54 -0.939225 4 H px + 32 0.896714 2 H s 36 0.854776 2 H pz + 7 0.754447 1 Li px 57 0.726678 4 H px + 9 -0.711693 1 Li pz 39 -0.661978 2 H pz + 73 -0.454402 5 Li s 131 0.450463 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.842456D+00 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644286 3 H px 46 -0.643048 3 H pz + 151 -0.641029 8 H px 153 0.639857 8 H pz + 47 -0.467906 3 H px 49 0.466988 3 H pz + 154 0.465792 8 H px 156 -0.464957 8 H pz + 69 0.070487 5 Li s 127 -0.068024 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.844575D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911540 8 H py 45 0.902590 3 H py + 155 0.663946 8 H py 48 -0.658224 3 H py + 98 0.330120 6 Li s 10 -0.240269 1 Li s + 6 -0.164884 1 Li s 94 0.092547 6 Li s + 14 0.088323 1 Li s 150 -0.083625 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.971177D+00 + MO Center= -1.4D-01, -1.5D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.118983 7 Li s 65 -1.009676 5 Li s + 34 -0.963272 2 H px 37 0.861583 2 H px + 56 0.835545 4 H pz 59 -0.748006 4 H pz + 73 0.356754 5 Li s 131 -0.339467 7 Li s + 144 -0.308635 7 Li dyy 95 0.306384 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.980323D+00 + MO Center= 2.6D-01, -1.5D+00, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.461697 6 Li s 65 -1.219920 5 Li s + 123 -0.979910 7 Li s 56 0.880119 4 H pz + 59 -0.787844 4 H pz 34 0.729378 2 H px + 115 -0.700828 6 Li dyy 37 -0.656149 2 H px + 6 0.563259 1 Li s 112 -0.545977 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.295700D+00 + MO Center= -2.9D-01, -1.1D+00, -1.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.977752 7 Li s 65 2.874651 5 Li s + 94 2.806693 6 Li s 6 -1.353922 1 Li s + 118 -0.939522 7 Li s 60 -0.902578 5 Li s + 89 -0.840139 6 Li s 144 -0.757155 7 Li dyy + 146 -0.742026 7 Li dzz 86 -0.731174 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317064D+00 + MO Center= -6.0D-01, -8.1D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.275117 5 Li s 123 -3.202164 7 Li s + 60 -1.150637 5 Li s 131 -1.140051 7 Li s + 73 1.127024 5 Li s 118 1.130714 7 Li s + 61 0.913608 5 Li s 119 -0.899366 7 Li s + 86 -0.844447 5 Li dyy 83 -0.835875 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357138D+00 + MO Center= -6.4D-01, -1.4D+00, -6.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.170714 1 Li s 123 1.413462 7 Li s + 65 1.376948 5 Li s 1 -1.226308 1 Li s + 94 -1.127526 6 Li s 2 1.020297 1 Li s + 102 -0.967557 6 Li s 14 0.889203 1 Li s + 27 -0.798616 1 Li dyy 24 -0.752277 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.414062D+00 + MO Center= 1.7D-01, -1.5D+00, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.896377 6 Li s 6 2.815902 1 Li s + 89 -1.191393 6 Li s 90 1.024163 6 Li s + 1 -0.925759 1 Li s 111 -0.753443 6 Li dzz + 106 -0.748452 6 Li dxx 27 -0.744099 1 Li dyy + 24 -0.739177 1 Li dxx 29 -0.738698 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.034996D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.645853 3 H s 148 -1.645058 8 H s + 102 -1.167119 6 Li s 47 0.940597 3 H px + 49 0.941550 3 H pz 154 0.940574 8 H px + 156 0.941510 8 H pz 44 -0.825965 3 H px + 46 -0.826799 3 H pz 151 -0.826007 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.758 0.910 0.734 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.885 0.731 0.877 0.952 0.968 0.934 0.750 0.873 0.554 0.734 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 29 30 + overlap 0.822 0.690 0.688 0.601 0.636 0.733 0.798 0.739 0.767 0.713 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 31 34 35 34 37 38 39 40 + overlap 0.593 0.711 0.715 0.692 0.610 0.558 0.691 0.885 0.953 0.975 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 45 42 44 45 46 49 47 48 50 + overlap 0.919 0.655 0.686 0.875 0.632 0.886 0.733 0.862 0.725 0.920 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 55 56 54 58 57 59 60 + overlap 0.835 0.885 0.928 0.802 0.947 0.775 0.810 0.929 0.806 0.960 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 68 67 69 70 + overlap 0.971 0.917 0.934 0.965 0.976 0.984 0.953 0.948 0.989 0.955 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.795 0.797 0.858 0.832 0.974 0.985 0.970 0.951 0.986 0.807 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 86 87 88 89 84 89 90 + overlap 0.958 0.813 0.946 0.627 0.716 0.613 0.610 0.757 0.644 0.884 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.723 0.792 0.996 0.930 0.966 0.966 0.993 0.995 0.976 0.982 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.996 0.999 0.999 0.997 0.996 0.960 0.961 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 115 115 120 118 117 119 124 + overlap 0.997 0.940 0.787 0.636 0.722 0.639 0.766 0.643 0.863 0.729 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 120 122 123 126 127 128 129 130 + overlap 0.637 0.657 0.519 0.789 0.784 0.774 0.963 0.965 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.981 0.938 0.980 0.933 0.988 1.000 0.999 0.999 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 0.998 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47980118 y = -1.61548332 z = -0.49137404 + + moments of inertia (a.u.) + ------------------ + 560.074711192740 -26.306707392112 197.941701133975 + -26.306707392112 692.926720561561 -24.265441594074 + 197.941701133975 -24.265441594074 552.552594478541 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.429697 4.224732 1.300026 -5.095061 + 1 0 1 0 -2.015949 7.934111 6.417739 -16.367799 + 1 0 0 1 0.432902 4.325804 1.320512 -5.213414 + + 2 2 0 0 3.403407 -88.961581 -64.434835 156.799824 + 2 1 1 0 -0.348744 -18.885245 -14.289300 32.825801 + 2 1 0 1 -16.268259 34.528764 33.506416 -84.303438 + 2 0 2 0 -11.310654 -112.610529 -103.982505 205.282380 + 2 0 1 1 -0.432632 -18.689918 -14.056583 32.313869 + 2 0 0 2 3.601632 -90.989401 -65.768545 160.359577 Line search: - step= 1.00 grad=-2.5D-04 hess= 4.2D-05 energy= -29.708479 mode=downhill - new step= 2.91 predicted energy= -29.708635 + step= 1.00 grad=-7.8D-05 hess= 2.0D-05 energy= -29.708293 mode=downhill + new step= 1.91 predicted energy= -29.708310 + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.08610082 -1.62521003 -1.07821767 + 2 h 1.0000 -1.07770543 -1.48944484 1.15040668 + 3 h 1.0000 0.36937858 4.24458628 0.38302574 + 4 h 1.0000 1.13294606 -1.46653155 -1.08326264 + 5 li 3.0000 1.63391457 -0.81113162 -2.99623348 + 6 li 3.0000 1.04175978 -1.50976219 1.00733002 + 7 li 3.0000 -2.94980717 -0.83538246 1.67122607 + 8 h 1.0000 0.96036093 4.20306852 0.97468476 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.7431709323 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.0941736007 -16.7293293826 -5.2209928744 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 190.1 + Time prior to 1st pass: 190.1 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7082775500 -4.55D+01 2.08D-04 1.66D-05 190.4 + 1.44D-04 1.47D-05 + d= 0,ls=0.0,diis 2 -29.7082994227 -2.19D-05 2.03D-04 4.56D-06 190.6 + 3.34D-05 2.73D-06 + d= 0,ls=0.0,diis 3 -29.7082991581 2.65D-07 1.64D-04 2.77D-06 190.8 + 1.59D-05 1.31D-06 + d= 0,ls=0.0,diis 4 -29.7082864283 1.27D-05 1.17D-04 6.65D-06 191.0 + 8.97D-06 2.14D-06 + d= 0,ls=0.0,diis 5 -29.7083062237 -1.98D-05 2.28D-05 2.07D-07 191.2 + 3.25D-06 7.07D-08 + d= 0,ls=0.0,diis 6 -29.7083067213 -4.98D-07 1.19D-05 2.19D-08 191.5 + 1.53D-06 9.64D-09 + d= 0,ls=0.0,diis 7 -29.7083067643 -4.30D-08 3.16D-06 2.04D-09 191.7 + 5.67D-07 9.10D-10 + + + Total DFT energy = -29.708306764334 + One electron energy = -70.288099218662 + Coulomb energy = 30.666135931676 + Exchange-Corr. energy = -5.829514409614 + Nuclear repulsion energy = 15.743170932266 + + Numeric. integr. density = 15.000000476743 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782448D+00 + MO Center= 1.6D+00, -8.1D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587433 5 Li s 61 0.435429 5 Li s + 65 0.093102 5 Li s 73 -0.059032 5 Li s + 88 -0.039381 5 Li dzz 83 -0.037888 5 Li dxx + 86 -0.036406 5 Li dyy 131 0.026868 7 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781854D+00 + MO Center= -3.0D+00, -8.4D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587388 7 Li s 119 0.435465 7 Li s + 123 0.092521 7 Li s 131 -0.059763 7 Li s + 141 -0.039267 7 Li dxx 146 -0.037865 7 Li dzz + 144 -0.036292 7 Li dyy 73 0.027171 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.771979D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587348 6 Li s 90 0.435120 6 Li s + 94 0.080042 6 Li s 117 -0.041222 6 Li dzz + 112 -0.040886 6 Li dxx 115 -0.035317 6 Li dyy + 102 -0.034269 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752206D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588165 1 Li s 2 0.430375 1 Li s + 6 0.115496 1 Li s 24 -0.051029 1 Li dxx + 29 -0.050991 1 Li dzz 14 -0.047610 1 Li s + 27 -0.044897 1 Li dyy 10 0.026845 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.425098D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246738 3 H s 148 0.246776 8 H s + 42 0.190709 3 H s 149 0.187255 8 H s + 40 0.182252 3 H s 147 0.182276 8 H s + 102 0.052041 6 Li s 98 0.040377 6 Li s + 14 -0.036231 1 Li s 10 -0.034820 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.924630D-01 + MO Center= -3.5D-02, -1.4D+00, -2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.277290 4 H s 32 0.274509 2 H s + 94 0.239861 6 Li s 6 0.198344 1 Li s + 31 0.168782 2 H s 51 0.168354 4 H s + 30 0.113617 2 H s 50 0.113318 4 H s + 123 0.107026 7 Li s 65 0.104272 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.647381D-01 + MO Center= -3.9D-02, -1.4D+00, -3.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.326361 4 H s 32 0.322880 2 H s + 31 0.186914 2 H s 51 -0.187400 4 H s + 123 0.150688 7 Li s 65 -0.147771 5 Li s + 30 0.122427 2 H s 50 -0.122707 4 H s + 131 -0.080242 7 Li s 73 0.079596 5 Li s + + Vector 8 Occ=1.000000D+00 E=-1.610953D-01 + MO Center= -1.5D+00, -8.6D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.290684 1 Li s 102 -0.247035 6 Li s + 65 0.236754 5 Li s 123 0.229513 7 Li s + 6 0.210009 1 Li s 69 0.203105 5 Li s + 127 0.199836 7 Li s 98 -0.198510 6 Li s + 94 -0.146551 6 Li s 7 -0.133973 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.467650D-01 + MO Center= -1.3D+00, -5.9D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.428767 5 Li s 131 -0.430311 7 Li s + 65 0.321200 5 Li s 123 -0.319431 7 Li s + 69 0.293116 5 Li s 127 -0.294484 7 Li s + 124 0.178144 7 Li px 68 -0.177041 5 Li pz + 33 0.152067 2 H s 53 -0.152699 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.333900D-01 + MO Center= 3.9D-01, -7.8D-01, 4.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.735574 1 Li s 102 -0.690843 6 Li s + 10 0.380830 1 Li s 127 -0.347669 7 Li s + 98 -0.342074 6 Li s 69 -0.340092 5 Li s + 6 0.266702 1 Li s 94 -0.223145 6 Li s + 123 -0.164231 7 Li s 65 -0.163248 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.212754D-01 + MO Center= -2.4D-01, -2.4D+00, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.547189 1 Li s 102 0.549671 6 Li s + 73 -0.453418 5 Li s 98 0.441319 6 Li s + 131 -0.441779 7 Li s 100 -0.201975 6 Li py + 129 -0.138989 7 Li py 71 -0.136889 5 Li py + 67 -0.127640 5 Li py 125 -0.124383 7 Li py + + Vector 12 Occ=0.000000D+00 E=-1.175554D-01 + MO Center= 4.5D-01, -8.6D-01, 4.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.441163 6 Li s 73 -0.700999 5 Li s + 131 -0.678722 7 Li s 10 0.313453 1 Li s + 98 0.279764 6 Li s 99 0.245921 6 Li px + 101 0.244112 6 Li pz 94 0.235628 6 Li s + 53 -0.224699 4 H s 33 -0.220009 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.134656D-01 + MO Center= 2.5D-01, -8.5D-01, 2.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.819773 7 Li s 73 1.799951 5 Li s + 17 0.696638 1 Li pz 15 -0.686732 1 Li px + 33 0.411706 2 H s 53 -0.409238 4 H s + 101 -0.318435 6 Li pz 99 0.315582 6 Li px + 130 -0.308769 7 Li pz 70 0.301973 5 Li px + + Vector 14 Occ=0.000000D+00 E=-9.777039D-02 + MO Center= -6.7D-01, -1.5D+00, -6.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.394421 7 Li py 71 0.389208 5 Li py + 131 -0.268102 7 Li s 73 0.257702 5 Li s + 67 0.186378 5 Li py 75 0.182498 5 Li py + 133 -0.182916 7 Li py 125 -0.181594 7 Li py + 15 -0.177969 1 Li px 17 0.178495 1 Li pz + + Vector 15 Occ=0.000000D+00 E=-8.905866D-02 + MO Center= 6.9D-01, -1.0D+00, 6.6D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.079447 1 Li s 102 -2.270017 6 Li s + 100 -0.715950 6 Li py 104 -0.597072 6 Li py + 43 0.525637 3 H s 150 -0.516178 8 H s + 15 0.483953 1 Li px 17 0.457317 1 Li pz + 73 -0.444954 5 Li s 131 -0.411094 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.281286D-02 + MO Center= 2.5D-01, -1.1D+00, 2.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.929678 5 Li s 131 0.899503 7 Li s + 102 -0.731717 6 Li s 53 -0.671659 4 H s + 33 -0.652979 2 H s 128 0.427365 7 Li px + 72 0.418524 5 Li pz 76 0.375179 5 Li pz + 100 -0.370987 6 Li py 132 0.371616 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.762390D-02 + MO Center= -2.7D-01, -3.6D-01, -6.5D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.564379 1 Li s 69 -0.791655 5 Li s + 53 0.733897 4 H s 127 -0.706346 7 Li s + 131 -0.675763 7 Li s 102 -0.640835 6 Li s + 17 0.626764 1 Li pz 12 -0.618152 1 Li py + 16 -0.544878 1 Li py 104 0.502847 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.725873D-02 + MO Center= 5.0D-01, -1.1D+00, 9.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.705102 2 H s 53 -1.502274 4 H s + 73 -0.871994 5 Li s 101 -0.763274 6 Li pz + 131 0.727129 7 Li s 99 0.675535 6 Li px + 15 0.560074 1 Li px 103 0.552970 6 Li px + 105 -0.532107 6 Li pz 128 -0.534488 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.168045D-02 + MO Center= -9.5D-01, -5.9D-01, -9.5D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.817591 6 Li s 14 -3.670259 1 Li s + 73 -2.314325 5 Li s 131 -2.242233 7 Li s + 103 -1.144751 6 Li px 105 -1.128293 6 Li pz + 150 0.813580 8 H s 43 -0.735132 3 H s + 98 -0.522947 6 Li s 104 0.436561 6 Li py + + Vector 20 Occ=0.000000D+00 E=-7.092211D-02 + MO Center= -7.3D-01, -1.7D+00, -6.7D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.721745 1 Li s 131 -3.169322 7 Li s + 73 -3.071326 5 Li s 53 -1.452084 4 H s + 33 -1.394998 2 H s 98 1.377761 6 Li s + 15 0.875535 1 Li px 17 0.876091 1 Li pz + 10 -0.857781 1 Li s 99 -0.652570 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.835384D-02 + MO Center= 5.1D-01, -1.8D+00, 4.8D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.432823 6 Li s 98 1.391778 6 Li s + 14 0.820828 1 Li s 69 0.689852 5 Li s + 127 0.682288 7 Li s 10 -0.582940 1 Li s + 73 -0.525248 5 Li s 12 -0.506329 1 Li py + 11 -0.489857 1 Li px 13 -0.471854 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.716921D-02 + MO Center= -1.7D+00, 9.5D-01, -1.7D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.716695 5 Li s 131 -4.722161 7 Li s + 69 -1.167644 5 Li s 127 1.166850 7 Li s + 103 -0.711107 6 Li px 105 0.712256 6 Li pz + 15 -0.703598 1 Li px 17 0.694630 1 Li pz + 76 0.564928 5 Li pz 134 0.558165 7 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.245959D-02 + MO Center= -6.8D-01, -5.8D-01, -7.3D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.784493 5 Li s 131 -1.670264 7 Li s + 103 -1.451412 6 Li px 105 1.451270 6 Li pz + 76 1.068313 5 Li pz 132 -1.048157 7 Li px + 74 0.942279 5 Li px 134 -0.945736 7 Li pz + 13 -0.811986 1 Li pz 11 0.786852 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.148345D-02 + MO Center= -1.2D+00, 5.5D-01, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.080094 7 Li s 73 3.007757 5 Li s + 14 -2.909180 1 Li s 102 -2.843281 6 Li s + 10 -2.704738 1 Li s 98 -1.214378 6 Li s + 132 1.169453 7 Li px 76 1.139389 5 Li pz + 134 -0.984420 7 Li pz 74 -0.977136 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.861708D-02 + MO Center= -7.5D-01, -1.9D+00, -7.1D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.105440 6 Li s 131 -2.907539 7 Li s + 73 -2.803784 5 Li s 14 2.447481 1 Li s + 15 -1.507184 1 Li px 17 -1.478823 1 Li pz + 98 -0.946602 6 Li s 74 0.685924 5 Li px + 134 0.674020 7 Li pz 10 0.543941 1 Li s + + Vector 26 Occ=0.000000D+00 E=-5.526523D-02 + MO Center= -7.2D-01, -2.5D+00, -8.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.391210 6 Li px 105 -1.338965 6 Li pz + 73 -1.062342 5 Li s 17 1.031819 1 Li pz + 75 1.033791 5 Li py 133 -0.997703 7 Li py + 15 -0.990652 1 Li px 127 0.944458 7 Li s + 69 -0.930022 5 Li s 131 0.892730 7 Li s + + Vector 27 Occ=0.000000D+00 E=-5.487261D-02 + MO Center= -9.8D-02, 1.4D-01, -8.1D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.944540 6 Li s 14 -16.355253 1 Li s + 105 -4.085093 6 Li pz 103 -4.062346 6 Li px + 131 -3.797482 7 Li s 73 -3.759403 5 Li s + 15 -3.702389 1 Li px 17 -3.471146 1 Li pz + 98 2.903229 6 Li s 10 -2.783436 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.094601D-02 + MO Center= -1.9D-01, -1.8D+00, -2.2D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.318173 1 Li pz 15 6.038302 1 Li px + 73 -4.029051 5 Li s 131 3.902913 7 Li s + 103 -2.739240 6 Li px 105 2.604504 6 Li pz + 132 -1.777374 7 Li px 76 1.720964 5 Li pz + 133 -0.980922 7 Li py 75 0.966183 5 Li py + + Vector 29 Occ=0.000000D+00 E=-4.633326D-02 + MO Center= 1.0D-01, -1.9D+00, 6.3D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.524942 6 Li s 14 -5.731268 1 Li s + 73 -4.399234 5 Li s 131 -4.375532 7 Li s + 98 2.262249 6 Li s 103 -2.069432 6 Li px + 105 -2.018060 6 Li pz 76 -1.790172 5 Li pz + 132 -1.790024 7 Li px 104 -1.571344 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.324437D-02 + MO Center= -7.8D-01, -8.5D-01, -8.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.782653 1 Li s 73 -10.975385 5 Li s + 131 -11.009220 7 Li s 102 -10.352037 6 Li s + 16 5.392512 1 Li py 15 3.338737 1 Li px + 17 3.303975 1 Li pz 10 2.149474 1 Li s + 134 2.095717 7 Li pz 74 2.028413 5 Li px + + Vector 31 Occ=0.000000D+00 E=-3.962496D-02 + MO Center= -1.3D-01, -1.4D+00, -2.8D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.418038 1 Li s 131 -2.796416 7 Li s + 73 -2.524094 5 Li s 134 2.288699 7 Li pz + 74 2.230604 5 Li px 15 -2.089348 1 Li px + 17 -1.957210 1 Li pz 104 -1.926548 6 Li py + 98 1.616780 6 Li s 16 1.496958 1 Li py + + Vector 32 Occ=0.000000D+00 E=-3.515106D-02 + MO Center= -1.0D-01, -1.9D+00, -1.1D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.279739 1 Li s 73 -40.289528 5 Li s + 15 13.848148 1 Li px 102 -9.984536 6 Li s + 74 7.227160 5 Li px 17 -5.583197 1 Li pz + 76 -5.584648 5 Li pz 10 3.882013 1 Li s + 75 3.199543 5 Li py 69 -2.518172 5 Li s + + Vector 33 Occ=0.000000D+00 E=-3.504259D-02 + MO Center= -1.1D+00, -1.8D+00, 1.4D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 60.469585 7 Li s 73 -41.479913 5 Li s + 17 -25.087031 1 Li pz 14 -22.846100 1 Li s + 15 21.058564 1 Li px 134 -10.881726 7 Li pz + 74 7.137486 5 Li px 132 6.575518 7 Li px + 133 -4.964193 7 Li py 75 3.822228 5 Li py + + Vector 34 Occ=0.000000D+00 E=-3.332175D-02 + MO Center= 2.6D+00, -9.9D-01, -2.1D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 33.588283 5 Li s 14 -13.899299 1 Li s + 131 -13.835727 7 Li s 17 10.326868 1 Li pz + 15 -9.721429 1 Li px 74 -7.144341 5 Li px + 102 -6.197359 6 Li s 76 5.526811 5 Li pz + 53 2.926829 4 H s 134 2.588028 7 Li pz + + Vector 35 Occ=0.000000D+00 E=-3.296889D-02 + MO Center= -2.6D+00, -1.1D+00, 1.9D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 26.779281 7 Li s 14 -18.337316 1 Li s + 102 -13.196460 6 Li s 134 -5.975235 7 Li pz + 15 5.458861 1 Li px 132 5.014217 7 Li px + 73 4.273202 5 Li s 17 -3.858433 1 Li pz + 33 2.779816 2 H s 16 -2.530649 1 Li py + + Vector 36 Occ=0.000000D+00 E=-3.145698D-02 + MO Center= -5.7D-01, -1.0D+00, -6.4D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -21.136357 7 Li s 73 20.350357 5 Li s + 105 5.920267 6 Li pz 103 -5.866221 6 Li px + 132 -5.040997 7 Li px 76 4.897870 5 Li pz + 17 4.345139 1 Li pz 15 -4.147966 1 Li px + 75 -1.694725 5 Li py 133 1.659967 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.800398D-02 + MO Center= -5.2D-02, -3.0D-01, -3.8D-03, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.872454 1 Li s 102 -45.142007 6 Li s + 103 7.789359 6 Li px 105 7.623229 6 Li pz + 17 7.414452 1 Li pz 15 7.124901 1 Li px + 10 -3.116785 1 Li s 43 -2.359013 3 H s + 150 1.961993 8 H s 131 -1.636835 7 Li s + + Vector 38 Occ=0.000000D+00 E=-2.419489D-02 + MO Center= 1.9D+00, -6.2D-01, 1.9D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.183485 1 Li s 98 -8.243513 6 Li s + 10 4.428592 1 Li s 53 3.633443 4 H s + 131 -3.547254 7 Li s 33 3.504072 2 H s + 99 3.114582 6 Li px 101 3.126806 6 Li pz + 102 -3.102548 6 Li s 73 -2.904504 5 Li s + + Vector 39 Occ=0.000000D+00 E=-2.229315D-02 + MO Center= -1.1D+00, -7.7D-02, -9.7D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.967646 1 Li s 73 -22.136815 5 Li s + 102 21.465033 6 Li s 131 -21.457059 7 Li s + 10 -5.531046 1 Li s 76 -4.972450 5 Li pz + 132 -4.774983 7 Li px 134 4.097558 7 Li pz + 74 4.047698 5 Li px 105 -3.776031 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.632507D-02 + MO Center= -3.0D-01, 3.6D-01, -2.0D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.129002 7 Li s 73 12.948401 5 Li s + 127 6.011576 7 Li s 69 -5.906556 5 Li s + 15 -5.261743 1 Li px 17 5.272039 1 Li pz + 13 -4.073157 1 Li pz 11 4.006971 1 Li px + 134 3.010687 7 Li pz 74 -2.933744 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.399015D-02 + MO Center= 9.5D-01, 1.5D+00, 9.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.185292 1 Li s 102 -14.725300 6 Li s + 10 4.289720 1 Li s 98 -3.611354 6 Li s + 103 2.826968 6 Li px 105 2.802484 6 Li pz + 150 2.021435 8 H s 16 1.564032 1 Li py + 11 1.406348 1 Li px 13 1.363501 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.301415D-03 + MO Center= 2.2D-01, -5.1D-01, 2.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.718071 1 Li s 102 -10.929325 6 Li s + 73 -4.262940 5 Li s 131 -3.335567 7 Li s + 69 2.846966 5 Li s 127 2.661617 7 Li s + 15 2.539919 1 Li px 105 2.110990 6 Li pz + 103 1.991389 6 Li px 17 1.871555 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.778387D-03 + MO Center= 4.6D-01, -2.6D+00, 5.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.062142 6 Li s 73 -7.036856 5 Li s + 131 -6.119635 7 Li s 98 -3.690753 6 Li s + 33 3.519024 2 H s 53 3.202610 4 H s + 127 -2.953319 7 Li s 103 -2.902242 6 Li px + 105 -2.880252 6 Li pz 69 -2.802105 5 Li s + + Vector 44 Occ=0.000000D+00 E= 7.298180D-03 + MO Center= -4.6D-01, -2.2D+00, -4.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.598020 7 Li s 73 17.337795 5 Li s + 17 10.708164 1 Li pz 15 -10.156430 1 Li px + 134 3.465241 7 Li pz 33 -3.317928 2 H s + 53 3.279298 4 H s 74 -3.259985 5 Li px + 13 -2.804876 1 Li pz 11 2.638739 1 Li px + + Vector 45 Occ=0.000000D+00 E= 1.018196D-02 + MO Center= -2.8D-01, 2.9D-01, -3.6D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.811459 6 Li s 14 -14.377741 1 Li s + 98 -6.363730 6 Li s 103 -3.256537 6 Li px + 105 -3.208448 6 Li pz 53 2.417194 4 H s + 33 2.273443 2 H s 15 -1.886383 1 Li px + 17 -1.444880 1 Li pz 131 -1.207084 7 Li s + + Vector 46 Occ=0.000000D+00 E= 1.392453D-02 + MO Center= -1.0D+00, -2.6D+00, -1.0D+00, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.060148 7 Li s 73 -6.373978 5 Li s + 53 -3.793981 4 H s 33 3.723798 2 H s + 69 2.280483 5 Li s 103 2.288016 6 Li px + 105 -2.268135 6 Li pz 127 -2.246658 7 Li s + 132 1.545516 7 Li px 76 -1.422337 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.721608D-02 + MO Center= -3.3D-01, -7.4D-01, -3.5D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.220769 1 Li s 73 -12.432482 5 Li s + 131 -11.959144 7 Li s 102 -10.239931 6 Li s + 10 -5.347086 1 Li s 15 4.885292 1 Li px + 17 4.454526 1 Li pz 76 -3.024923 5 Li pz + 132 -3.025901 7 Li px 16 2.545957 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.883408D-02 + MO Center= -3.2D-01, -1.2D+00, -3.1D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -6.544849 5 Li s 131 6.174882 7 Li s + 33 6.083770 2 H s 53 -5.999367 4 H s + 127 -3.490903 7 Li s 69 3.436059 5 Li s + 15 1.887208 1 Li px 17 -1.652994 1 Li pz + 76 -1.336474 5 Li pz 97 -1.251023 6 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.518005D-02 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.233889 6 Li s 14 -19.021785 1 Li s + 98 -9.161789 6 Li s 10 7.126991 1 Li s + 131 -6.147220 7 Li s 73 -5.742393 5 Li s + 103 -4.684143 6 Li px 105 -4.564852 6 Li pz + 15 -3.723736 1 Li px 17 -3.509315 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.912012D-02 + MO Center= -2.3D-01, -9.0D-01, -3.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.580052 6 Li s 102 3.484591 6 Li s + 73 -2.014487 5 Li s 100 1.727322 6 Li py + 72 -1.517843 5 Li pz 128 -1.454618 7 Li px + 131 -1.403572 7 Li s 127 -1.271548 7 Li s + 69 -1.179223 5 Li s 71 -1.102877 5 Li py + + Vector 51 Occ=0.000000D+00 E= 2.963076D-02 + MO Center= -3.8D-01, -8.1D-01, -5.3D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.333533 7 Li s 73 5.109119 5 Li s + 17 3.607943 1 Li pz 15 -3.500500 1 Li px + 134 2.215216 7 Li pz 74 -2.191658 5 Li px + 99 -1.816899 6 Li px 101 1.820829 6 Li pz + 103 1.730914 6 Li px 105 -1.700066 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.072686D-02 + MO Center= -1.8D+00, -2.0D+00, -6.0D-03, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.833243 1 Li s 131 -28.919862 7 Li s + 17 8.418280 1 Li pz 102 -6.006136 6 Li s + 134 5.177369 7 Li pz 73 4.469220 5 Li s + 15 -4.340559 1 Li px 132 -4.134614 7 Li px + 127 4.000028 7 Li s 10 -3.747754 1 Li s + + Vector 53 Occ=0.000000D+00 E= 4.094196D-02 + MO Center= 2.7D-01, -1.2D+00, -1.5D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 35.905527 5 Li s 131 -22.035437 7 Li s + 14 -17.292074 1 Li s 15 -12.096605 1 Li px + 17 10.086976 1 Li pz 74 -5.742184 5 Li px + 76 5.058974 5 Li pz 69 -5.032488 5 Li s + 53 -4.182804 4 H s 102 3.202492 6 Li s + + Vector 54 Occ=0.000000D+00 E= 4.540672D-02 + MO Center= -1.2D+00, -7.8D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.323633 1 Li s 131 -11.627528 7 Li s + 73 -11.462289 5 Li s 102 8.073203 6 Li s + 10 -6.604921 1 Li s 69 3.339354 5 Li s + 127 3.273922 7 Li s 16 3.183791 1 Li py + 98 -3.169210 6 Li s 12 -2.686162 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.463840D-02 + MO Center= -2.9D-03, -1.1D+00, 1.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.435796 4 H s 33 5.337716 2 H s + 127 -3.385820 7 Li s 69 3.029286 5 Li s + 131 2.179563 7 Li s 128 -1.637903 7 Li px + 72 1.535338 5 Li pz 32 -1.318715 2 H s + 52 1.313959 4 H s 73 -1.275962 5 Li s + + Vector 56 Occ=0.000000D+00 E= 5.818980D-02 + MO Center= 2.5D-01, -1.7D+00, 1.5D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.508381 4 H s 33 8.963106 2 H s + 98 -7.307521 6 Li s 14 -6.258237 1 Li s + 10 4.639675 1 Li s 69 -4.178124 5 Li s + 127 -4.138716 7 Li s 131 3.695079 7 Li s + 73 3.355613 5 Li s 101 2.143631 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.085486D-02 + MO Center= -8.7D-01, -1.3D+00, -8.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.322384 7 Li s 73 9.240541 5 Li s + 69 -6.041304 5 Li s 127 5.928070 7 Li s + 13 -4.517041 1 Li pz 17 4.429921 1 Li pz + 15 -4.377249 1 Li px 11 4.302295 1 Li px + 130 -2.342858 7 Li pz 70 2.309773 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.629349D-02 + MO Center= -8.1D-01, -1.5D+00, -7.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.498801 4 H s 33 -7.400960 2 H s + 10 6.869056 1 Li s 102 -4.869308 6 Li s + 11 2.766873 1 Li px 13 2.488438 1 Li pz + 127 1.953579 7 Li s 73 1.911389 5 Li s + 94 1.598601 6 Li s 69 1.578569 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.352646D-02 + MO Center= 5.1D-01, 2.8D+00, 5.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.452603 6 Li s 14 -6.001697 1 Li s + 73 -4.559156 5 Li s 131 -4.315502 7 Li s + 150 -4.177807 8 H s 43 3.843906 3 H s + 103 -2.638399 6 Li px 105 -2.615318 6 Li pz + 149 2.390792 8 H s 42 -2.290430 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.325482D-02 + MO Center= 1.9D-01, 2.0D-01, 2.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.486949 1 Li s 102 -7.098247 6 Li s + 98 -4.612248 6 Li s 10 3.506672 1 Li s + 43 -2.674321 3 H s 150 2.558682 8 H s + 99 1.754817 6 Li px 101 1.737789 6 Li pz + 32 -1.561133 2 H s 52 -1.518118 4 H s + + Vector 61 Occ=0.000000D+00 E= 1.007636D-01 + MO Center= -3.8D-01, -1.0D+00, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.469799 4 H s 33 2.436334 2 H s + 73 1.275883 5 Li s 131 -1.182118 7 Li s + 52 0.877712 4 H s 32 -0.840776 2 H s + 13 -0.674526 1 Li pz 11 0.603500 1 Li px + 14 -0.572684 1 Li s 87 -0.488388 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.215867D-01 + MO Center= 9.8D-02, -1.3D+00, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.156958 4 H s 33 3.136489 2 H s + 14 2.579176 1 Li s 10 -2.344902 1 Li s + 131 -1.856954 7 Li s 69 -1.793370 5 Li s + 13 -1.439653 1 Li pz 94 -1.395023 6 Li s + 17 1.200571 1 Li pz 97 1.140437 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.225695D-01 + MO Center= -9.9D-01, -1.2D+00, -3.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.357681 5 Li s 131 4.143003 7 Li s + 33 3.993365 2 H s 127 -3.578212 7 Li s + 69 3.103663 5 Li s 11 -2.376060 1 Li px + 15 2.200497 1 Li px 53 -2.092733 4 H s + 13 1.982280 1 Li pz 17 -1.902709 1 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.327239D-01 + MO Center= 2.1D-04, -1.4D+00, -1.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.088669 2 H s 53 -5.919555 4 H s + 131 1.154506 7 Li s 73 -1.091426 5 Li s + 95 1.025882 6 Li px 97 -1.025612 6 Li pz + 13 -0.968790 1 Li pz 123 -0.963797 7 Li s + 65 0.921782 5 Li s 124 -0.917176 7 Li px + + Vector 65 Occ=0.000000D+00 E= 1.380757D-01 + MO Center= -5.6D-01, -1.1D+00, -4.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.101506 1 Li s 53 2.056447 4 H s + 98 -1.651956 6 Li s 33 1.617622 2 H s + 102 -1.517746 6 Li s 69 -0.784107 5 Li s + 6 -0.711716 1 Li s 127 -0.714354 7 Li s + 7 -0.688813 1 Li px 9 -0.677262 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.549707D-01 + MO Center= -5.6D-01, -9.7D-01, -5.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.800358 6 Li s 33 2.573276 2 H s + 53 2.577875 4 H s 10 2.342968 1 Li s + 84 1.101350 5 Li dxy 145 1.103177 7 Li dyz + 127 -0.994225 7 Li s 69 -0.987492 5 Li s + 14 -0.879133 1 Li s 94 -0.712619 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.780966D-01 + MO Center= -3.3D-01, -9.7D-01, -3.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.660131 1 Li s 102 -4.156843 6 Li s + 10 -2.233117 1 Li s 98 1.919384 6 Li s + 53 -1.152538 4 H s 33 -1.103628 2 H s + 6 0.937711 1 Li s 17 0.801790 1 Li pz + 87 0.797485 5 Li dyz 142 0.800277 7 Li dxy + + Vector 68 Occ=0.000000D+00 E= 1.807999D-01 + MO Center= 1.3D-01, -1.2D+00, 6.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.266372 4 H s 33 1.162363 2 H s + 87 -0.967114 5 Li dyz 142 0.966842 7 Li dxy + 116 -0.920901 6 Li dyz 113 0.903147 6 Li dxy + 32 0.765664 2 H s 52 -0.764942 4 H s + 84 -0.548243 5 Li dxy 145 0.517639 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 2.052813D-01 + MO Center= 4.2D-03, -1.3D+00, -2.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.939513 4 H s 69 -2.951585 5 Li s + 127 -2.911106 7 Li s 33 2.641574 2 H s + 10 2.137407 1 Li s 94 -1.502705 6 Li s + 14 1.171846 1 Li s 102 1.145163 6 Li s + 72 -1.130930 5 Li pz 128 -1.104864 7 Li px + + Vector 70 Occ=0.000000D+00 E= 2.214555D-01 + MO Center= 3.8D-01, -1.3D+00, 3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.260931 1 Li s 98 -3.838099 6 Li s + 73 -2.968720 5 Li s 131 -2.942150 7 Li s + 69 1.332537 5 Li s 115 1.258426 6 Li dyy + 127 1.242955 7 Li s 99 0.932308 6 Li px + 101 0.902075 6 Li pz 32 0.854608 2 H s + + Vector 71 Occ=0.000000D+00 E= 2.240673D-01 + MO Center= -5.6D-01, -1.5D+00, 2.9D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.134364 2 H s 98 -8.198698 6 Li s + 53 7.891296 4 H s 73 -3.138973 5 Li s + 14 2.526349 1 Li s 6 -2.396488 1 Li s + 94 -2.347391 6 Li s 102 2.349643 6 Li s + 99 1.918306 6 Li px 123 -1.866906 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.245224D-01 + MO Center= -1.9D-01, -1.3D+00, -7.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.678154 4 H s 131 -3.715590 7 Li s + 98 -3.185286 6 Li s 73 2.037503 5 Li s + 17 1.793099 1 Li pz 15 -1.718374 1 Li px + 7 -1.352255 1 Li px 101 1.314161 6 Li pz + 52 1.121743 4 H s 97 1.091881 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.428528D-01 + MO Center= -2.2D-01, -1.4D+00, -2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.224974 4 H s 33 -3.826592 2 H s + 52 2.682516 4 H s 32 -2.471612 2 H s + 69 -2.341329 5 Li s 127 2.303302 7 Li s + 97 1.386650 6 Li pz 68 -1.377514 5 Li pz + 124 1.296736 7 Li px 65 -1.275316 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.452815D-01 + MO Center= -6.1D-01, -1.3D+00, -6.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.194244 5 Li s 127 1.170511 7 Li s + 52 -1.094614 4 H s 32 1.085885 2 H s + 24 0.875285 1 Li dxx 29 -0.878826 1 Li dzz + 15 0.831196 1 Li px 72 -0.830070 5 Li pz + 17 -0.824034 1 Li pz 128 0.802980 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.610980D-01 + MO Center= -2.0D-01, -1.5D+00, -2.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.487757 1 Li s 102 -4.613247 6 Li s + 25 1.467966 1 Li dxy 28 1.435594 1 Li dyz + 32 1.391945 2 H s 113 1.370962 6 Li dxy + 116 1.371736 6 Li dyz 52 1.315550 4 H s + 131 -0.886483 7 Li s 6 -0.879641 1 Li s + + Vector 76 Occ=0.000000D+00 E= 2.854910D-01 + MO Center= 1.7D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.036559 6 Li s 102 -4.996438 6 Li s + 52 -4.048695 4 H s 53 -3.963472 4 H s + 32 -3.942453 2 H s 33 -3.811096 2 H s + 97 -3.378436 6 Li pz 95 -3.285016 6 Li px + 10 3.023919 1 Li s 123 2.533294 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.940248D-01 + MO Center= -2.1D-01, -1.2D+00, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.461755 1 Li s 102 -11.392515 6 Li s + 10 -6.182131 1 Li s 6 -4.461437 1 Li s + 7 -4.174533 1 Li px 9 -4.105126 1 Li pz + 94 3.570160 6 Li s 97 -3.554250 6 Li pz + 95 -3.267558 6 Li px 73 -3.114603 5 Li s + + Vector 78 Occ=0.000000D+00 E= 3.038615D-01 + MO Center= -2.4D-01, -1.4D+00, -1.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.359008 4 H s 33 6.919950 2 H s + 52 -5.915023 4 H s 32 5.780462 2 H s + 131 5.260938 7 Li s 73 -4.566245 5 Li s + 95 3.506891 6 Li px 97 -3.279220 6 Li pz + 127 -3.212575 7 Li s 124 -3.167156 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.144120D-01 + MO Center= -7.7D-01, -1.1D+00, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.688714 5 Li s 131 -3.642438 7 Li s + 17 1.778461 1 Li pz 15 -1.747676 1 Li px + 69 -1.643703 5 Li s 127 1.578207 7 Li s + 9 -1.502524 1 Li pz 7 1.463303 1 Li px + 28 -1.363358 1 Li dyz 25 1.330499 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.402856D-01 + MO Center= -7.0D-01, -1.3D+00, -7.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.529898 1 Li s 131 -5.563896 7 Li s + 73 -5.444591 5 Li s 102 4.396600 6 Li s + 10 -4.316516 1 Li s 65 3.046998 5 Li s + 123 3.049731 7 Li s 69 2.724922 5 Li s + 127 2.690294 7 Li s 26 2.560246 1 Li dxz + + Vector 81 Occ=0.000000D+00 E= 3.442104D-01 + MO Center= 3.2D-01, 2.6D+00, 3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.224933 1 Li s 102 -6.237533 6 Li s + 53 -2.936601 4 H s 33 -2.846590 2 H s + 98 2.394167 6 Li s 95 -1.622951 6 Li px + 97 -1.626589 6 Li pz 6 -1.503622 1 Li s + 42 -1.463721 3 H s 149 -1.382249 8 H s + + Vector 82 Occ=0.000000D+00 E= 3.611942D-01 + MO Center= -6.3D-01, -6.2D-01, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.127409 2 H s 53 2.085207 4 H s + 123 1.669165 7 Li s 65 1.635102 5 Li s + 102 1.416365 6 Li s 6 1.350618 1 Li s + 52 -0.883928 4 H s 98 -0.861650 6 Li s + 144 -0.817205 7 Li dyy 141 -0.807695 7 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.812740D-01 + MO Center= -1.5D+00, -1.1D+00, 1.1D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.291427 7 Li s 14 -6.552004 1 Li s + 73 -4.690155 5 Li s 17 -3.268830 1 Li pz + 123 -2.997311 7 Li s 53 2.687474 4 H s + 15 2.472009 1 Li px 94 2.217359 6 Li s + 33 -1.800580 2 H s 132 1.751406 7 Li px + + Vector 84 Occ=0.000000D+00 E= 3.819254D-01 + MO Center= 1.0D+00, -1.1D+00, -1.5D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.024443 5 Li s 14 -6.509600 1 Li s + 131 -4.170826 7 Li s 15 -3.037211 1 Li px + 65 -3.023748 5 Li s 33 2.570062 2 H s + 17 2.441899 1 Li pz 94 2.348644 6 Li s + 98 1.756523 6 Li s 69 -1.740064 5 Li s + + Vector 85 Occ=0.000000D+00 E= 3.886471D-01 + MO Center= 2.1D-01, -1.1D+00, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.499324 2 H s 53 -2.024808 4 H s + 73 1.937688 5 Li s 131 -1.835361 7 Li s + 17 0.845730 1 Li pz 141 -0.718988 7 Li dxx + 66 -0.686924 5 Li px 88 0.677889 5 Li dzz + 112 -0.641224 6 Li dxx 51 -0.614049 4 H s + + Vector 86 Occ=0.000000D+00 E= 3.903533D-01 + MO Center= -4.7D-01, -1.1D+00, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.243961 1 Li s 102 -3.763252 6 Li s + 53 2.170697 4 H s 73 -1.375430 5 Li s + 33 1.340998 2 H s 15 1.261468 1 Li px + 126 -1.189937 7 Li pz 66 -1.100058 5 Li px + 10 -0.936213 1 Li s 103 0.844564 6 Li px + + Vector 87 Occ=0.000000D+00 E= 3.937518D-01 + MO Center= 4.1D-01, 2.8D-01, 4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.649324 6 Li s 94 -1.322413 6 Li s + 98 -1.088616 6 Li s 96 1.014980 6 Li py + 73 -0.884340 5 Li s 131 -0.862549 7 Li s + 92 -0.799521 6 Li py 33 0.715492 2 H s + 115 0.697616 6 Li dyy 149 0.683341 8 H s + + Vector 88 Occ=0.000000D+00 E= 4.014061D-01 + MO Center= -4.7D-01, -1.3D+00, 5.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.506894 4 H s 33 2.435248 2 H s + 26 2.196693 1 Li dxz 97 2.017874 6 Li pz + 6 1.934993 1 Li s 14 -1.893871 1 Li s + 7 1.732279 1 Li px 117 -1.696098 6 Li dzz + 9 1.670955 1 Li pz 114 -1.636479 6 Li dxz + + Vector 89 Occ=0.000000D+00 E= 4.018294D-01 + MO Center= 2.2D-01, -8.1D-01, -7.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.310067 6 Li px 32 1.066116 2 H s + 53 1.002158 4 H s 67 0.934468 5 Li py + 63 -0.776730 5 Li py 66 -0.697622 5 Li px + 71 -0.680775 5 Li py 26 0.670919 1 Li dxz + 9 0.655276 1 Li pz 127 -0.638137 7 Li s + + Vector 90 Occ=0.000000D+00 E= 4.195062D-01 + MO Center= -2.2D-01, -1.2D+00, -9.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.341498 2 H s 33 2.284889 2 H s + 95 2.247684 6 Li px 53 -2.163425 4 H s + 131 2.106387 7 Li s 52 -1.978818 4 H s + 66 -1.489726 5 Li px 97 -1.424924 6 Li pz + 73 -1.393725 5 Li s 126 1.390765 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.205038D-01 + MO Center= -2.4D-01, -1.4D+00, 4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.874169 6 Li s 26 2.747647 1 Li dxz + 97 2.574924 6 Li pz 7 2.019463 1 Li px + 117 -1.958442 6 Li dzz 114 -1.945814 6 Li dxz + 73 1.904354 5 Li s 95 1.655337 6 Li px + 6 1.607840 1 Li s 9 1.606711 1 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.423256D-01 + MO Center= -9.6D-01, -1.5D+00, -9.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.361034 1 Li s 8 -1.889192 1 Li py + 53 -1.354691 4 H s 33 -1.284451 2 H s + 26 1.239669 1 Li dxz 4 1.227731 1 Li py + 12 1.182604 1 Li py 73 -1.134983 5 Li s + 102 -1.123548 6 Li s 131 -1.100612 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.641909D-01 + MO Center= 6.1D-01, 4.0D+00, 6.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.594548 7 Li s 73 1.565938 5 Li s + 127 -0.513402 7 Li s 17 0.506909 1 Li pz + 15 -0.495778 1 Li px 69 0.489125 5 Li s + 154 -0.405390 8 H px 156 0.405279 8 H pz + 47 -0.399446 3 H px 49 0.399131 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.673745D-01 + MO Center= -6.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.716818 4 H s 33 5.322662 2 H s + 52 4.225568 4 H s 32 3.973063 2 H s + 98 -3.338907 6 Li s 124 -2.963454 7 Li px + 68 -2.832454 5 Li pz 26 -2.727972 1 Li dxz + 141 -2.517372 7 Li dxx 88 -2.365897 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.764265D-01 + MO Center= -9.9D-01, -1.0D+00, -1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.471212 2 H s 9 -4.452824 1 Li pz + 29 -4.118032 1 Li dzz 24 -3.177265 1 Li dxx + 98 -3.116796 6 Li s 33 2.586749 2 H s + 6 2.208246 1 Li s 53 2.110652 4 H s + 114 1.972952 6 Li dxz 27 -1.876471 1 Li dyy + + Vector 96 Occ=0.000000D+00 E= 4.771549D-01 + MO Center= -2.0D-01, -1.4D+00, -1.1D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.053255 4 H s 7 -5.015380 1 Li px + 32 -3.449036 2 H s 24 -2.713672 1 Li dxx + 9 2.681983 1 Li pz 73 2.680704 5 Li s + 131 -2.307621 7 Li s 11 2.293520 1 Li px + 53 1.915409 4 H s 69 -1.885643 5 Li s + + Vector 97 Occ=0.000000D+00 E= 4.994606D-01 + MO Center= 3.8D-01, 2.7D+00, 3.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.899203 6 Li s 102 -2.628617 6 Li s + 53 -2.564613 4 H s 33 -2.541585 2 H s + 24 -1.936684 1 Li dxx 29 -1.932360 1 Li dzz + 95 -1.619795 6 Li px 97 -1.622553 6 Li pz + 9 -1.514028 1 Li pz 7 -1.505583 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.122342D-01 + MO Center= 2.5D-02, -1.2D+00, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.754055 5 Li s 123 -2.631625 7 Li s + 9 -2.467394 1 Li pz 7 2.390373 1 Li px + 88 -2.292215 5 Li dzz 68 -2.143749 5 Li pz + 141 2.019831 7 Li dxx 83 -1.930782 5 Li dxx + 95 1.805904 6 Li px 124 1.806373 7 Li px + + Vector 99 Occ=0.000000D+00 E= 5.248101D-01 + MO Center= 1.4D-01, -7.2D-01, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.969584 2 H s 112 -2.875072 6 Li dxx + 95 2.852882 6 Li px 52 2.803575 4 H s + 117 -2.778024 6 Li dzz 97 2.685679 6 Li pz + 14 2.576906 1 Li s 26 2.319740 1 Li dxz + 123 -2.197040 7 Li s 65 -2.087320 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.329343D-01 + MO Center= 5.9D-01, 3.6D+00, 6.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.538208 6 Li s 14 -5.398427 1 Li s + 149 3.674013 8 H s 42 -3.598747 3 H s + 150 -3.198966 8 H s 43 3.051208 3 H s + 73 -1.541014 5 Li s 131 -1.521458 7 Li s + 95 1.368694 6 Li px 97 1.323085 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.751571D-01 + MO Center= -2.6D-01, -1.6D+00, 7.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.517669 2 H s 52 -5.146871 4 H s + 97 -1.798048 6 Li pz 123 -1.660776 7 Li s + 95 1.645784 6 Li px 65 1.624452 5 Li s + 33 -1.613669 2 H s 124 -1.553060 7 Li px + 68 1.339582 5 Li pz 9 1.311113 1 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.867361D-01 + MO Center= 1.7D-01, -1.6D+00, -2.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.609556 4 H s 94 -4.059728 6 Li s + 32 3.417554 2 H s 6 -3.394193 1 Li s + 53 -2.954132 4 H s 98 2.961688 6 Li s + 33 -2.843701 2 H s 102 -2.813459 6 Li s + 24 2.303786 1 Li dxx 29 2.309125 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.980811D-01 + MO Center= 1.4D-01, -1.3D+00, -2.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.276191 4 H s 32 3.013007 2 H s + 131 -1.886041 7 Li s 73 1.831664 5 Li s + 65 1.306721 5 Li s 123 -1.209840 7 Li s + 127 1.179679 7 Li s 69 -1.103886 5 Li s + 97 -1.000564 6 Li pz 95 0.889099 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.266609D-01 + MO Center= -1.6D-02, -1.3D+00, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.897806 2 H s 94 -2.806873 6 Li s + 52 2.482998 4 H s 14 -1.787173 1 Li s + 95 1.256449 6 Li px 123 -1.186893 7 Li s + 124 -1.098943 7 Li px 65 -1.080435 5 Li s + 97 1.077983 6 Li pz 68 -1.062877 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.729579D-01 + MO Center= -4.0D-01, -1.5D+00, -3.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.500039 4 H s 32 3.289745 2 H s + 9 -2.064411 1 Li pz 7 1.929440 1 Li px + 29 -1.512425 1 Li dzz 24 1.396411 1 Li dxx + 97 -1.184026 6 Li pz 95 0.984582 6 Li px + 39 -0.891435 2 H pz 53 -0.880471 4 H s + + Vector 106 Occ=0.000000D+00 E= 8.061304D-01 + MO Center= 2.1D-01, -1.3D+00, 1.4D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.017143 7 Li s 112 -0.878056 6 Li dxx + 65 -0.845400 5 Li s 117 0.823269 6 Li dzz + 59 -0.792115 4 H pz 37 0.756230 2 H px + 97 -0.722490 6 Li pz 69 -0.636667 5 Li s + 127 0.580608 7 Li s 95 0.566043 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.209265D-01 + MO Center= -1.9D-01, -1.2D+00, -1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.461330 1 Li s 32 -2.184943 2 H s + 52 -2.147640 4 H s 102 2.157754 6 Li s + 33 2.016595 2 H s 53 1.916058 4 H s + 98 -1.880436 6 Li s 7 1.154271 1 Li px + 14 -1.146584 1 Li s 9 1.051945 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.252436D-01 + MO Center= 6.6D-01, 4.1D+00, 6.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.920670 6 Li s 41 -0.741548 3 H s + 148 -0.735586 8 H s 47 0.650291 3 H px + 49 0.650202 3 H pz 154 -0.651231 8 H px + 156 -0.651008 8 H pz 42 0.614459 3 H s + 149 0.597340 8 H s 73 -0.472958 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.474791D-01 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849613 3 H px 49 -0.848366 3 H pz + 154 -0.846438 8 H px 156 0.844940 8 H pz + 69 -0.186298 5 Li s 127 0.177583 7 Li s + 72 -0.062931 5 Li pz 99 0.061316 6 Li px + 33 0.058969 2 H s 101 -0.058012 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.510170D-01 + MO Center= 6.4D-01, 4.0D+00, 6.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.186506 6 Li s 155 -1.186375 8 H py + 48 1.175844 3 H py 10 0.626686 1 Li s + 53 0.523131 4 H s 33 0.504341 2 H s + 14 -0.456820 1 Li s 32 -0.429874 2 H s + 52 -0.406943 4 H s 102 0.365837 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.860228D-01 + MO Center= -9.2D-02, -1.3D+00, -8.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.515902 7 Li s 53 -1.416676 4 H s + 94 -1.421497 6 Li s 65 1.350916 5 Li s + 33 -1.328885 2 H s 115 1.012434 6 Li dyy + 6 -0.962480 1 Li s 69 0.946713 5 Li s + 127 0.910802 7 Li s 59 0.652783 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117549D+00 + MO Center= -2.6D-01, -8.7D-01, -8.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.721053 5 Li dxy 79 -0.672716 5 Li dxz + 137 0.599148 7 Li dxz 77 -0.579745 5 Li dxx + 139 -0.574373 7 Li dyz 81 0.515239 5 Li dyz + 140 0.499723 7 Li dzz 65 0.487606 5 Li s + 136 -0.439669 7 Li dxy 33 -0.373475 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.125254D+00 + MO Center= -6.6D-01, -9.5D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.465012 1 Li s 6 1.425117 1 Li s + 102 1.316710 6 Li s 94 -0.998110 6 Li s + 98 -0.765243 6 Li s 79 -0.662019 5 Li dxz + 139 0.641439 7 Li dyz 10 0.626797 1 Li s + 137 -0.625754 7 Li dxz 140 -0.570034 7 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.126873D+00 + MO Center= -2.6D-01, -8.3D-01, -1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.118769 5 Li dxy 53 1.027818 4 H s + 79 -0.865512 5 Li dxz 137 0.855893 7 Li dxz + 139 0.827096 7 Li dyz 33 -0.773452 2 H s + 131 -0.705986 7 Li s 85 0.551614 5 Li dxz + 143 -0.545229 7 Li dxz 73 0.534759 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.131019D+00 + MO Center= -1.0D+00, -8.5D-01, -2.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.638948 1 Li s 139 -1.264007 7 Li dyz + 98 -1.084039 6 Li s 78 -1.020285 5 Li dxy + 94 -0.958444 6 Li s 33 0.942501 2 H s + 53 0.895568 4 H s 73 -0.813930 5 Li s + 6 -0.753578 1 Li s 131 -0.740734 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.143456D+00 + MO Center= 6.7D-01, -1.4D+00, 5.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.886533 6 Li s 53 -1.488310 4 H s + 102 -1.387611 6 Li s 33 -1.325287 2 H s + 110 -1.245460 6 Li dyz 107 -1.190261 6 Li dxy + 10 1.019831 1 Li s 131 0.904105 7 Li s + 52 -0.884341 4 H s 6 0.865034 1 Li s + + Vector 117 Occ=0.000000D+00 E= 1.148385D+00 + MO Center= 3.5D-01, -1.2D+00, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052098 1 Li s 94 -3.270107 6 Li s + 65 -2.290009 5 Li s 123 -2.128864 7 Li s + 14 -1.739100 1 Li s 98 -1.712603 6 Li s + 102 1.643738 6 Li s 53 1.439866 4 H s + 115 1.353611 6 Li dyy 33 1.132943 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.153237D+00 + MO Center= -8.4D-02, -1.1D+00, -2.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.291177 1 Li s 6 3.171146 1 Li s + 10 1.765315 1 Li s 131 1.393359 7 Li s + 73 1.310947 5 Li s 94 1.209056 6 Li s + 27 -1.049683 1 Li dyy 26 -0.775583 1 Li dxz + 112 -0.736683 6 Li dxx 143 0.727109 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.160900D+00 + MO Center= -3.3D-01, -1.1D+00, 2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.573384 7 Li s 65 -2.229822 5 Li s + 33 -2.189950 2 H s 53 2.004763 4 H s + 32 -1.272419 2 H s 52 1.278312 4 H s + 146 -0.971332 7 Li dzz 135 -0.861433 7 Li dxx + 69 -0.851180 5 Li s 127 0.850435 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.169057D+00 + MO Center= 4.9D-01, -1.3D+00, 4.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.387707 4 H s 33 2.193334 2 H s + 32 1.791559 2 H s 52 -1.724293 4 H s + 107 1.184944 6 Li dxy 110 -1.069919 6 Li dyz + 95 0.934890 6 Li px 97 -0.887171 6 Li pz + 69 0.828975 5 Li s 127 -0.829136 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.171733D+00 + MO Center= 1.7D-01, -1.3D+00, 4.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.958401 7 Li s 65 1.657571 5 Li s + 98 1.599326 6 Li s 33 -1.566617 2 H s + 108 1.445310 6 Li dxz 6 1.411814 1 Li s + 53 -1.309918 4 H s 114 -1.170816 6 Li dxz + 14 -1.025504 1 Li s 10 -0.677886 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177873D+00 + MO Center= -1.3D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.518485 5 Li s 131 1.166062 7 Li s + 123 -1.153862 7 Li s 73 -1.111070 5 Li s + 69 0.822928 5 Li s 86 -0.782250 5 Li dyy + 127 -0.716272 7 Li s 107 0.709932 6 Li dxy + 144 0.682496 7 Li dyy 85 -0.674504 5 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.187773D+00 + MO Center= -3.6D-01, -1.0D+00, -6.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.647629 1 Li s 98 -1.647057 6 Li s + 94 -1.284139 6 Li s 53 1.251463 4 H s + 33 1.204658 2 H s 81 -0.887606 5 Li dyz + 102 0.883948 6 Li s 136 -0.786980 7 Li dxy + 97 0.681193 6 Li pz 95 0.632046 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.189366D+00 + MO Center= -5.3D-01, -9.3D-01, -5.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.754595 5 Li s 123 -1.589599 7 Li s + 73 -1.306292 5 Li s 131 1.304554 7 Li s + 69 1.026896 5 Li s 127 -0.936649 7 Li s + 52 -0.844099 4 H s 32 0.815894 2 H s + 136 -0.774930 7 Li dxy 81 0.761477 5 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.199370D+00 + MO Center= -9.6D-01, -1.5D+00, -8.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.611075 1 Li s 94 -2.839081 6 Li s + 27 -1.454916 1 Li dyy 10 1.439185 1 Li s + 14 -1.394443 1 Li s 33 -1.363585 2 H s + 53 -1.348180 4 H s 112 1.273243 6 Li dxx + 117 1.252233 6 Li dzz 32 -1.164331 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.214640D+00 + MO Center= -8.3D-01, -1.5D+00, -8.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.732933 6 Li s 6 -2.465955 1 Li s + 115 -1.642126 6 Li dyy 10 -1.558084 1 Li s + 117 -1.413253 6 Li dzz 112 -1.395270 6 Li dxx + 98 1.216861 6 Li s 26 -1.128160 1 Li dxz + 123 -1.117536 7 Li s 27 1.086526 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.243848D+00 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.429944 7 Li s 65 -1.269488 5 Li s + 22 1.256100 1 Li dyz 19 -1.161856 1 Li dxy + 28 -1.069843 1 Li dyz 131 -1.071427 7 Li s + 73 1.023100 5 Li s 25 1.014132 1 Li dxy + 9 -0.878969 1 Li pz 7 0.870905 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.301509D+00 + MO Center= -8.6D-01, -1.5D+00, -9.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.413858 5 Li s 131 -1.240367 7 Li s + 18 -0.842690 1 Li dxx 65 -0.774213 5 Li s + 19 -0.762417 1 Li dxy 22 0.763306 1 Li dyz + 15 -0.756062 1 Li px 17 0.731011 1 Li pz + 23 0.726803 1 Li dzz 52 0.680863 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.310271D+00 + MO Center= -8.6D-01, -1.5D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.140777 1 Li s 123 2.858226 7 Li s + 65 2.788690 5 Li s 94 -2.789711 6 Li s + 6 -2.092276 1 Li s 131 -1.439047 7 Li s + 26 1.375152 1 Li dxz 73 -1.283611 5 Li s + 20 -1.231117 1 Li dxz 27 1.208322 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.338693D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.566510 3 H s 148 -6.563817 8 H s + 47 2.864875 3 H px 49 2.868171 3 H pz + 154 2.866046 8 H px 156 2.869308 8 H pz + 102 -1.811829 6 Li s 14 1.386695 1 Li s + 149 -1.054524 8 H s 42 1.046130 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.394092D+00 + MO Center= -2.9D-01, -1.3D+00, -3.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.484515 5 Li s 123 5.344082 7 Li s + 83 -2.028510 5 Li dxx 146 -1.986648 7 Li dzz + 86 -1.972983 5 Li dyy 144 -1.926714 7 Li dyy + 88 -1.752577 5 Li dzz 141 -1.708139 7 Li dxx + 98 -1.421805 6 Li s 82 -1.367315 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.437052D+00 + MO Center= -9.9D-02, -1.2D+00, -7.0D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.371462 7 Li s 65 9.277657 5 Li s + 146 3.344933 7 Li dzz 83 -3.305433 5 Li dxx + 141 3.164714 7 Li dxx 144 3.161012 7 Li dyy + 86 -3.126579 5 Li dyy 88 -3.137706 5 Li dzz + 135 1.923768 7 Li dxx 82 -1.896667 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.492387D+00 + MO Center= -4.0D-01, -1.1D+00, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.763588 7 Li s 65 11.640360 5 Li s + 94 9.033669 6 Li s 6 8.750051 1 Li s + 141 -4.273622 7 Li dxx 88 -4.239762 5 Li dzz + 144 -3.921898 7 Li dyy 86 -3.887163 5 Li dyy + 146 -3.900783 7 Li dzz 83 -3.858587 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.511025D+00 + MO Center= -3.9D-01, -9.6D-01, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.052982 5 Li s 123 -12.826224 7 Li s + 88 -4.521709 5 Li dzz 141 4.436801 7 Li dxx + 83 -4.301720 5 Li dxx 146 4.235545 7 Li dzz + 86 -4.135451 5 Li dyy 144 4.059574 7 Li dyy + 80 -2.357974 5 Li dyy 138 2.312611 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.525083D+00 + MO Center= 3.6D-01, -1.3D+00, 3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.121211 6 Li s 65 -8.194560 5 Li s + 123 -8.219065 7 Li s 112 -6.343413 6 Li dxx + 117 -6.369774 6 Li dzz 6 6.230940 1 Li s + 115 -5.790743 6 Li dyy 109 -3.368366 6 Li dyy + 90 -3.146302 6 Li s 141 2.862376 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.602956D+00 + MO Center= -6.8D-01, -1.6D+00, -6.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.036684 1 Li s 94 -8.877152 6 Li s + 24 -7.519497 1 Li dxx 29 -7.522769 1 Li dzz + 27 -6.545747 1 Li dyy 21 -3.875867 1 Li dyy + 112 3.715347 6 Li dxx 117 3.702128 6 Li dzz + 2 -3.632911 1 Li s 18 -3.280186 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239665D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.889614 6 Li s 14 1.860653 1 Li s + 41 1.436685 3 H s 148 1.407734 8 H s + 40 -1.124988 3 H s 147 -1.118067 8 H s + 42 -1.022477 3 H s 149 -1.016499 8 H s + 98 0.561097 6 Li s 43 0.469678 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.365806D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707042 3 H s 148 -3.718065 8 H s + 102 3.571959 6 Li s 14 -2.326186 1 Li s + 149 2.023925 8 H s 42 -2.006965 3 H s + 150 -1.493776 8 H s 43 1.451482 3 H s + 147 1.102409 8 H s 40 -1.094886 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.390525D+00 + MO Center= -4.7D-02, -1.5D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.799712 2 H s 52 3.629209 4 H s + 31 -2.140627 2 H s 51 -2.020908 4 H s + 30 1.210995 2 H s 50 1.141387 4 H s + 33 -0.891482 2 H s 124 -0.841025 7 Li px + 68 -0.802140 5 Li pz 53 -0.766210 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.420219D+00 + MO Center= 1.0D-01, -1.5D+00, -1.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.046792 4 H s 32 3.758381 2 H s + 51 2.137459 4 H s 31 -2.006302 2 H s + 50 -1.207247 4 H s 30 1.136295 2 H s + 97 -1.056761 6 Li pz 95 0.943091 6 Li px + 68 0.850327 5 Li pz 124 -0.790814 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.233068D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554314 3 H s 148 0.552183 8 H s + 44 0.521514 3 H px 46 0.522096 3 H pz + 153 -0.521418 8 H pz 102 -0.518680 6 Li s + 151 -0.520811 8 H px 47 -0.387805 3 H px + 49 -0.388246 3 H pz 154 0.387809 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539197D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.821675 7 Li s 73 0.804592 5 Li s + 151 0.592456 8 H px 44 0.588844 3 H px + 153 -0.591578 8 H pz 46 -0.588052 3 H pz + 154 -0.285187 8 H px 47 -0.283693 3 H px + 49 0.283344 3 H pz 156 0.284755 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.557725D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.028488 6 Li s 45 -0.838860 3 H py + 152 -0.832841 8 H py 53 -0.753132 4 H s + 33 -0.740291 2 H s 48 0.412364 3 H py + 155 0.409903 8 H py 94 0.319481 6 Li s + 99 -0.273893 6 Li px 101 -0.270990 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.708680D+00 + MO Center= 6.7D-02, -1.5D+00, -8.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.884006 4 H py 35 0.852561 2 H py + 32 -0.709277 2 H s 52 0.702085 4 H s + 58 0.566517 4 H py 38 -0.547351 2 H py + 73 -0.308941 5 Li s 53 0.290387 4 H s + 131 0.291591 7 Li s 33 -0.265202 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.739880D+00 + MO Center= -9.3D-03, -1.4D+00, 7.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.893050 2 H py 55 -0.860484 4 H py + 32 0.854174 2 H s 52 0.816669 4 H s + 38 0.595417 2 H py 58 0.572772 4 H py + 53 0.568963 4 H s 33 0.558786 2 H s + 6 -0.424694 1 Li s 14 -0.410197 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.826474D+00 + MO Center= -1.1D-01, -1.5D+00, 9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.538333 1 Li s 36 -0.866858 2 H pz + 54 -0.789219 4 H px 39 0.653078 2 H pz + 10 -0.649076 1 Li s 9 0.612531 1 Li pz + 57 0.594417 4 H px 7 0.557083 1 Li px + 32 -0.555147 2 H s 102 0.485186 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.843571D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644816 3 H px 46 -0.643567 3 H pz + 151 -0.641169 8 H px 153 0.639977 8 H pz + 47 -0.468208 3 H px 49 0.467291 3 H pz + 154 0.466005 8 H px 156 -0.465147 8 H pz + 69 0.048330 5 Li s 127 -0.046120 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.845473D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910627 8 H py 45 0.903489 3 H py + 155 0.663271 8 H py 48 -0.658474 3 H py + 98 0.307373 6 Li s 10 -0.219317 1 Li s + 6 -0.162010 1 Li s 94 0.090156 6 Li s + 150 -0.077554 8 H s 43 0.074701 3 H s + + Vector 149 Occ=0.000000D+00 E= 3.846922D+00 + MO Center= 1.2D-01, -1.5D+00, -7.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.938673 4 H px 52 -0.910154 4 H s + 32 0.862727 2 H s 36 0.856183 2 H pz + 7 0.735730 1 Li px 57 0.726592 4 H px + 9 -0.694484 1 Li pz 39 -0.663119 2 H pz + 73 -0.462203 5 Li s 131 0.457743 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.976355D+00 + MO Center= 3.7D-02, -1.5D+00, -2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.139549 5 Li s 123 -1.045716 7 Li s + 56 -0.912878 4 H pz 34 0.892070 2 H px + 59 0.818283 4 H pz 37 -0.798046 2 H px + 131 0.332308 7 Li s 73 -0.330591 5 Li s + 86 -0.323998 5 Li dyy 97 0.310470 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.987450D+00 + MO Center= 5.9D-02, -1.5D+00, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.491065 6 Li s 65 -1.162326 5 Li s + 123 -1.118804 7 Li s 34 0.812509 2 H px + 56 0.798969 4 H pz 37 -0.733258 2 H px + 59 -0.717797 4 H pz 115 -0.708971 6 Li dyy + 6 0.573008 1 Li s 117 -0.536892 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.311497D+00 + MO Center= -2.0D-01, -1.1D+00, -7.5D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.029531 6 Li s 123 2.962623 7 Li s + 65 2.827389 5 Li s 6 -1.450819 1 Li s + 89 -0.935591 6 Li s 118 -0.886002 7 Li s + 60 -0.839428 5 Li s 115 -0.752473 6 Li dyy + 144 -0.753099 7 Li dyy 146 -0.740783 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335630D+00 + MO Center= -5.9D-01, -8.4D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.386157 5 Li s 123 -3.292495 7 Li s + 60 -1.148746 5 Li s 118 1.124499 7 Li s + 131 -1.111407 7 Li s 73 1.099773 5 Li s + 61 0.899055 5 Li s 119 -0.882334 7 Li s + 83 -0.871899 5 Li dxx 86 -0.873781 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.366757D+00 + MO Center= -6.7D-01, -1.3D+00, -6.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.130367 1 Li s 123 1.628198 7 Li s + 65 1.595761 5 Li s 1 -1.191090 1 Li s + 2 0.984775 1 Li s 102 -0.971573 6 Li s + 94 -0.952851 6 Li s 14 0.823836 1 Li s + 27 -0.788985 1 Li dyy 24 -0.752376 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.423976D+00 + MO Center= 9.0D-02, -1.5D+00, 5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.953118 1 Li s 94 2.739291 6 Li s + 89 -1.145898 6 Li s 90 0.992642 6 Li s + 1 -0.952124 1 Li s 24 -0.777373 1 Li dxx + 27 -0.780093 1 Li dyy 29 -0.776984 1 Li dzz + 2 0.727804 1 Li s 111 -0.721199 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.035532D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.648833 3 H s 148 -1.647211 8 H s + 102 -1.150318 6 Li s 47 0.941099 3 H px + 49 0.942177 3 H pz 154 0.941123 8 H px + 156 0.942182 8 H pz 44 -0.826329 3 H px + 46 -0.827271 3 H pz 151 -0.826440 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782136D+00 + MO Center= 1.6D+00, -8.1D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586882 5 Li s 61 0.437481 5 Li s + 65 0.074966 5 Li s 73 -0.052645 5 Li s + 88 -0.034857 5 Li dzz 83 -0.033171 5 Li dxx + 86 -0.031911 5 Li dyy 53 0.026145 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781555D+00 + MO Center= -3.0D+00, -8.3D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586867 7 Li s 119 0.437520 7 Li s + 123 0.074288 7 Li s 131 -0.053116 7 Li s + 141 -0.034602 7 Li dxx 146 -0.033071 7 Li dzz + 144 -0.031681 7 Li dyy + + Vector 3 Occ=1.000000D+00 E=-1.771687D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587241 6 Li s 90 0.435181 6 Li s + 94 0.080763 6 Li s 117 -0.041786 6 Li dzz + 112 -0.041436 6 Li dxx 115 -0.035857 6 Li dyy + 102 -0.031990 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751973D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587366 1 Li s 2 0.433424 1 Li s + 6 0.097706 1 Li s 14 -0.050463 1 Li s + 24 -0.046762 1 Li dxx 29 -0.046807 1 Li dzz + 27 -0.040367 1 Li dyy 10 0.029499 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.425107D-01 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247222 3 H s 148 0.247056 8 H s + 42 0.186906 3 H s 149 0.187756 8 H s + 40 0.182087 3 H s 147 0.182073 8 H s + 102 0.066631 6 Li s 98 0.043829 6 Li s + 14 -0.040091 1 Li s 53 -0.031570 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.900489D-01 + MO Center= -3.1D-03, -1.4D+00, 9.2D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.314000 4 H s 32 0.311423 2 H s + 6 0.173443 1 Li s 94 0.173976 6 Li s + 31 0.168765 2 H s 51 0.167947 4 H s + 30 0.115600 2 H s 50 0.115136 4 H s + 98 0.099829 6 Li s 123 0.097493 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.626517D-01 + MO Center= 4.8D-03, -1.4D+00, 3.3D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.348265 4 H s 32 0.343698 2 H s + 31 0.187774 2 H s 51 -0.187953 4 H s + 123 0.140091 7 Li s 65 -0.137682 5 Li s + 30 0.124395 2 H s 50 -0.124627 4 H s + 119 -0.057318 7 Li s 61 0.055904 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.581203D-01 + MO Center= -1.1D+00, -5.5D-01, -6.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.480639 7 Li s 69 0.444439 5 Li s + 123 0.430110 7 Li s 65 0.399132 5 Li s + 102 -0.230303 6 Li s 33 -0.213219 2 H s + 53 -0.194669 4 H s 124 -0.181507 7 Li px + 68 -0.168316 5 Li pz 131 0.140452 7 Li s + + Vector 9 Occ=0.000000D+00 E=-1.550106D-01 + MO Center= -5.8D-01, -5.2D-01, -1.0D+00, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.607453 5 Li s 131 -0.597443 7 Li s + 69 0.455347 5 Li s 65 0.431218 5 Li s + 127 -0.424188 7 Li s 123 -0.399760 7 Li s + 53 -0.253325 4 H s 33 0.236984 2 H s + 17 0.229221 1 Li pz 15 -0.222578 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.464008D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.754648 6 Li s 102 0.401358 6 Li s + 14 -0.345369 1 Li s 94 0.290466 6 Li s + 10 -0.243459 1 Li s 6 -0.181303 1 Li s + 33 -0.139291 2 H s 53 -0.136660 4 H s + 95 0.135281 6 Li px 97 0.134371 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.277390D-01 + MO Center= -6.3D-01, -2.4D+00, -6.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873835 1 Li s 10 0.702541 1 Li s + 102 -0.334054 6 Li s 33 -0.249015 2 H s + 53 -0.238770 4 H s 131 -0.229224 7 Li s + 73 -0.222099 5 Li s 100 -0.208099 6 Li py + 98 0.170435 6 Li s 6 0.157067 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.201716D-01 + MO Center= -6.5D-01, -7.1D-01, -6.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.573500 1 Li s 10 0.475108 1 Li s + 131 -0.307105 7 Li s 73 -0.300612 5 Li s + 100 0.232747 6 Li py 53 -0.197649 4 H s + 33 -0.196163 2 H s 130 -0.178772 7 Li pz + 70 -0.172693 5 Li px 6 0.168747 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.087754D-01 + MO Center= 3.0D-02, -8.9D-01, 2.4D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.753925 5 Li s 131 -0.752413 7 Li s + 33 0.658024 2 H s 53 -0.650004 4 H s + 101 -0.403638 6 Li pz 99 0.393766 6 Li px + 15 -0.351058 1 Li px 17 0.352241 1 Li pz + 128 -0.239520 7 Li px 72 0.226750 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.026987D-01 + MO Center= -4.4D-01, -1.3D+00, -4.2D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.452918 7 Li py 71 0.443378 5 Li py + 101 0.215053 6 Li pz 99 -0.207954 6 Li px + 130 0.171223 7 Li pz 70 -0.168441 5 Li px + 67 0.152417 5 Li py 125 -0.151534 7 Li py + 103 -0.117084 6 Li px 123 -0.116457 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.314338D-02 + MO Center= 5.4D-01, -6.9D-01, 4.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.510655 6 Li s 14 -2.133213 1 Li s + 100 0.806634 6 Li py 43 -0.732015 3 H s + 150 0.645009 8 H s 12 -0.416200 1 Li py + 103 -0.399740 6 Li px 105 -0.396448 6 Li pz + 104 0.351694 6 Li py 15 -0.337729 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.799956D-02 + MO Center= 3.1D-02, -9.1D-01, -1.4D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.544635 6 Li s 53 -1.056886 4 H s + 33 -1.020812 2 H s 14 -0.747408 1 Li s + 128 0.504731 7 Li px 72 0.501912 5 Li pz + 69 0.468077 5 Li s 127 0.462412 7 Li s + 101 -0.428372 6 Li pz 99 -0.413720 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.581510D-02 + MO Center= 3.9D-01, -1.2D+00, 3.5D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.722431 5 Li s 131 -1.546902 7 Li s + 33 1.290562 2 H s 53 -1.277488 4 H s + 99 0.841242 6 Li px 101 -0.815132 6 Li pz + 130 0.485923 7 Li pz 70 -0.454314 5 Li px + 76 0.426950 5 Li pz 134 0.408945 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.487345D-02 + MO Center= 5.2D-02, -8.8D-01, 9.9D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.784656 6 Li s 131 -2.440326 7 Li s + 73 -2.148378 5 Li s 14 0.902244 1 Li s + 150 0.883509 8 H s 43 -0.824530 3 H s + 12 -0.749335 1 Li py 127 -0.654417 7 Li s + 132 -0.644234 7 Li px 104 0.632508 6 Li py + + Vector 19 Occ=0.000000D+00 E=-6.843367D-02 + MO Center= 1.0D-01, -4.2D-01, 7.8D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.512460 6 Li s 14 -1.722912 1 Li s + 10 -1.056461 1 Li s 105 -0.591089 6 Li pz + 103 -0.587326 6 Li px 12 0.444611 1 Li py + 129 -0.435021 7 Li py 71 -0.429403 5 Li py + 104 0.422892 6 Li py 150 0.400720 8 H s + + Vector 20 Occ=0.000000D+00 E=-6.725021D-02 + MO Center= 8.5D-01, -8.0D-01, 8.6D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.425036 1 Li s 102 -8.210151 6 Li s + 15 1.539736 1 Li px 17 1.529584 1 Li pz + 53 -1.148369 4 H s 33 -1.126657 2 H s + 150 -1.112835 8 H s 43 1.083452 3 H s + 103 0.974189 6 Li px 105 0.953548 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.306628D-02 + MO Center= -2.2D-01, 5.8D-01, -1.5D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.573486 6 Li s 131 -3.630292 7 Li s + 73 -3.507083 5 Li s 98 2.513363 6 Li s + 53 -1.606842 4 H s 33 -1.574484 2 H s + 43 -1.339129 3 H s 150 0.944475 8 H s + 103 -0.921135 6 Li px 99 -0.905332 6 Li px + + Vector 22 Occ=0.000000D+00 E=-5.761060D-02 + MO Center= 6.2D-01, -2.1D-01, 6.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.521781 7 Li s 73 4.470352 5 Li s + 103 -1.689178 6 Li px 105 1.689683 6 Li pz + 132 -1.444702 7 Li px 76 1.437213 5 Li pz + 101 1.270559 6 Li pz 99 -1.241020 6 Li px + 72 0.794461 5 Li pz 128 -0.798008 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.327294D-02 + MO Center= 1.5D-01, -1.4D+00, 5.0D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.148614 6 Li s 14 -4.952745 1 Li s + 10 -2.001358 1 Li s 103 -1.389530 6 Li px + 105 -1.371173 6 Li pz 73 -1.060169 5 Li s + 131 -0.938649 7 Li s 150 0.655380 8 H s + 98 0.581770 6 Li s 101 -0.520296 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.158434D-02 + MO Center= 1.0D+00, -6.7D-01, 1.1D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.193947 6 Li s 14 12.410362 1 Li s + 98 -3.366639 6 Li s 10 2.668009 1 Li s + 103 2.669934 6 Li px 105 2.618048 6 Li pz + 15 2.121498 1 Li px 17 2.102907 1 Li pz + 43 1.546214 3 H s 150 -1.542372 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.859273D-02 + MO Center= -1.4D+00, 8.4D-02, -1.4D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.390332 7 Li s 73 2.228021 5 Li s + 132 -1.247944 7 Li px 76 1.196527 5 Li pz + 127 -1.071010 7 Li s 69 1.056977 5 Li s + 105 0.913992 6 Li pz 128 -0.892829 7 Li px + 72 0.880233 5 Li pz 103 -0.855251 6 Li px + + Vector 26 Occ=0.000000D+00 E=-4.705598D-02 + MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.367949 1 Li s 102 -3.921606 6 Li s + 10 3.008615 1 Li s 131 -2.911217 7 Li s + 73 -2.880811 5 Li s 15 1.258435 1 Li px + 16 1.261481 1 Li py 17 1.157580 1 Li pz + 134 1.125398 7 Li pz 74 1.086308 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.461575D-02 + MO Center= -7.5D-01, -2.2D+00, -8.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.765677 5 Li s 131 -3.753814 7 Li s + 103 -1.454806 6 Li px 105 1.405466 6 Li pz + 133 0.968664 7 Li py 75 -0.933851 5 Li py + 127 -0.799647 7 Li s 69 0.790081 5 Li s + 76 0.536014 5 Li pz 134 0.534766 7 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.230554D-02 + MO Center= 5.2D-01, -1.3D+00, 4.4D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.949715 5 Li s 131 -3.943974 7 Li s + 103 -2.033821 6 Li px 105 1.989636 6 Li pz + 76 1.471888 5 Li pz 132 -1.468785 7 Li px + 17 -0.803542 1 Li pz 15 0.696047 1 Li px + 134 0.672941 7 Li pz 74 -0.666637 5 Li px + + Vector 29 Occ=0.000000D+00 E=-3.643636D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.454389 1 Li s 73 -11.434889 5 Li s + 131 -11.374891 7 Li s 102 8.554069 6 Li s + 16 4.174508 1 Li py 76 -2.664584 5 Li pz + 132 -2.646178 7 Li px 98 2.043198 6 Li s + 134 1.540751 7 Li pz 74 1.511760 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.607395D-02 + MO Center= 6.2D-01, -1.2D+00, 5.0D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.537177 1 Li s 102 -12.191263 6 Li s + 131 -3.749137 7 Li s 73 -3.548703 5 Li s + 103 2.305230 6 Li px 105 2.263031 6 Li pz + 104 2.224281 6 Li py 17 2.010385 1 Li pz + 15 1.955075 1 Li px 10 1.728922 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.156580D-02 + MO Center= 6.0D-02, -1.6D+00, 6.8D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.917551 1 Li s 131 -14.344456 7 Li s + 73 -13.789699 5 Li s 102 -7.326486 6 Li s + 10 5.054980 1 Li s 17 4.397048 1 Li pz + 15 4.282669 1 Li px 132 -3.561817 7 Li px + 76 -3.517262 5 Li pz 98 -2.703602 6 Li s + + Vector 32 Occ=0.000000D+00 E=-2.995077D-02 + MO Center= -1.5D+00, -1.1D+00, -1.8D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.130876 5 Li s 102 -4.202121 6 Li s + 14 -3.631062 1 Li s 76 2.541831 5 Li pz + 131 2.462021 7 Li s 132 2.178909 7 Li px + 15 -2.110645 1 Li px 127 -1.601951 7 Li s + 10 1.585117 1 Li s 69 -1.448181 5 Li s + + Vector 33 Occ=0.000000D+00 E=-2.679465D-02 + MO Center= -1.4D+00, -1.4D+00, -1.1D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -56.084541 7 Li s 73 54.561674 5 Li s + 17 23.709878 1 Li pz 15 -23.466052 1 Li px + 134 9.751696 7 Li pz 74 -9.376420 5 Li px + 132 -6.814370 7 Li px 76 6.603820 5 Li pz + 75 -4.821566 5 Li py 133 4.823709 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.525612D-02 + MO Center= 1.0D+00, -1.7D+00, 3.6D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 13.276538 7 Li s 73 -8.984194 5 Li s + 14 -5.862810 1 Li s 105 -5.038560 6 Li pz + 103 4.375761 6 Li px 17 -2.892237 1 Li pz + 132 2.426623 7 Li px 15 2.311376 1 Li px + 53 2.013591 4 H s 76 -1.830409 5 Li pz + + Vector 35 Occ=0.000000D+00 E=-2.500092D-02 + MO Center= 1.1D-01, -4.2D-01, 4.0D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.752301 1 Li s 73 -18.431916 5 Li s + 131 -13.993813 7 Li s 102 -4.936722 6 Li s + 134 4.494318 7 Li pz 74 4.435615 5 Li px + 76 -3.137402 5 Li pz 98 3.121937 6 Li s + 33 -2.199356 2 H s 132 -2.130316 7 Li px + + Vector 36 Occ=0.000000D+00 E=-2.316172D-02 + MO Center= -7.6D-01, -1.1D+00, -2.1D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 48.877281 6 Li s 14 -37.663270 1 Li s + 17 -9.653772 1 Li pz 103 -9.040732 6 Li px + 73 -8.681233 5 Li s 105 -7.377986 6 Li pz + 15 -4.943066 1 Li px 131 -2.870296 7 Li s + 150 -2.171171 8 H s 132 -2.126629 7 Li px + + Vector 37 Occ=0.000000D+00 E=-2.287400D-02 + MO Center= -1.4D+00, -9.9D-01, -1.8D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.177135 6 Li s 15 -9.853613 1 Li px + 14 -9.097281 1 Li s 131 -8.199327 7 Li s + 17 6.609145 1 Li pz 73 6.060500 5 Li s + 105 -5.198235 6 Li pz 134 2.791812 7 Li pz + 53 -2.704385 4 H s 74 -2.684939 5 Li px + + Vector 38 Occ=0.000000D+00 E=-2.064660D-02 + MO Center= 7.5D-01, -6.6D-01, 7.3D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.497616 1 Li s 131 -14.048237 7 Li s + 73 -13.649458 5 Li s 98 -8.276210 6 Li s + 10 4.739363 1 Li s 16 4.144970 1 Li py + 134 3.384690 7 Li pz 74 3.284766 5 Li px + 53 2.844866 4 H s 101 2.798416 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.506251D-02 + MO Center= -1.0D+00, 1.3D-01, -1.0D+00, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.405075 1 Li s 73 -20.739394 5 Li s + 131 -19.669329 7 Li s 102 14.879303 6 Li s + 10 -4.830403 1 Li s 76 -4.368677 5 Li pz + 16 4.344778 1 Li py 74 4.188362 5 Li px + 132 -4.116575 7 Li px 134 4.103477 7 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.321027D-02 + MO Center= -2.5D-01, 2.4D-01, 9.8D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.341968 7 Li s 73 17.669958 5 Li s + 15 -8.199499 1 Li px 17 8.207018 1 Li pz + 127 5.799577 7 Li s 69 -5.720688 5 Li s + 11 4.212988 1 Li px 134 4.231626 7 Li pz + 13 -4.165492 1 Li pz 74 -3.976792 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.218521D-02 + MO Center= -3.4D-01, 1.6D-01, -4.8D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.825910 1 Li s 98 -4.757504 6 Li s + 102 -4.062846 6 Li s 131 2.587358 7 Li s + 13 2.200364 1 Li pz 150 1.969561 8 H s + 17 -1.908875 1 Li pz 11 1.868576 1 Li px + 101 1.608568 6 Li pz 99 1.576287 6 Li px + + Vector 42 Occ=0.000000D+00 E=-2.712043D-03 + MO Center= -2.8D-01, -1.8D+00, -2.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.226292 1 Li s 102 -3.484498 6 Li s + 131 -1.840002 7 Li s 73 -1.788117 5 Li s + 33 0.860303 2 H s 100 0.822039 6 Li py + 15 0.811632 1 Li px 103 0.785737 6 Li px + 17 0.776527 1 Li pz 105 0.760260 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 2.761590D-03 + MO Center= 8.3D-01, -4.1D-01, 9.5D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.877924 1 Li s 102 -24.444729 6 Li s + 105 4.284613 6 Li pz 103 4.243242 6 Li px + 127 3.689883 7 Li s 69 3.425971 5 Li s + 98 3.181434 6 Li s 17 3.069023 1 Li pz + 33 -3.046163 2 H s 131 -2.986520 7 Li s + + Vector 44 Occ=0.000000D+00 E= 7.099178D-03 + MO Center= -4.1D-01, -2.6D+00, -2.5D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -27.263425 7 Li s 73 26.472654 5 Li s + 15 -12.748864 1 Li px 17 12.583990 1 Li pz + 33 -6.288957 2 H s 53 6.280469 4 H s + 134 4.380192 7 Li pz 74 -4.243138 5 Li px + 69 -4.076833 5 Li s 127 3.785754 7 Li s + + Vector 45 Occ=0.000000D+00 E= 8.764295D-03 + MO Center= -6.5D-01, -3.5D-01, -1.3D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.392058 1 Li s 102 -8.239612 6 Li s + 10 -2.800788 1 Li s 17 2.438123 1 Li pz + 15 1.939446 1 Li px 98 -1.846141 6 Li s + 72 1.825973 5 Li pz 128 1.696265 7 Li px + 73 1.529432 5 Li s 105 1.494711 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 9.078918D-03 + MO Center= -1.4D+00, -2.6D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 4.510686 1 Li pz 15 -3.624320 1 Li px + 73 2.708662 5 Li s 131 -2.639041 7 Li s + 103 2.389281 6 Li px 102 -2.002238 6 Li s + 14 1.968914 1 Li s 105 -1.778443 6 Li pz + 69 1.452048 5 Li s 13 -1.259900 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.491237D-02 + MO Center= -6.4D-01, -1.2D-01, -7.2D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.988974 5 Li s 131 -12.042240 7 Li s + 15 -3.593288 1 Li px 17 3.557989 1 Li pz + 53 2.520270 4 H s 33 -2.485256 2 H s + 134 2.081413 7 Li pz 74 -2.062082 5 Li px + 132 -1.983382 7 Li px 76 1.968474 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.827966D-02 + MO Center= 6.4D-01, -1.5D+00, 6.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.114696 6 Li s 73 -19.469513 5 Li s + 131 -19.272883 7 Li s 14 16.023086 1 Li s + 98 -6.836696 6 Li s 76 -4.807964 5 Li pz + 132 -4.741023 7 Li px 103 -3.095018 6 Li px + 105 -3.033180 6 Li pz 16 2.684386 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.352952D-02 + MO Center= -7.9D-01, -9.0D-01, -8.4D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.753519 1 Li s 102 -33.105434 6 Li s + 15 6.490032 1 Li px 98 6.463200 6 Li s + 17 6.054548 1 Li pz 10 -5.892189 1 Li s + 103 5.685965 6 Li px 105 5.648400 6 Li pz + 73 -4.610952 5 Li s 131 -4.166070 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.750782D-02 + MO Center= -2.4D-01, -1.1D+00, -3.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.929439 1 Li s 73 -6.629164 5 Li s + 131 -6.253489 7 Li s 98 2.981720 6 Li s + 102 2.044479 6 Li s 100 1.771958 6 Li py + 74 1.468577 5 Li px 72 -1.436040 5 Li pz + 134 1.416247 7 Li pz 128 -1.385417 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.052256D-02 + MO Center= -2.2D-01, -9.4D-01, -3.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.778018 6 Li px 105 -2.708570 6 Li pz + 17 2.162139 1 Li pz 69 2.073504 5 Li s + 127 -2.073096 7 Li s 15 -2.040044 1 Li px + 101 1.971105 6 Li pz 99 -1.927988 6 Li px + 72 1.888150 5 Li pz 128 -1.876899 7 Li px + + Vector 52 Occ=0.000000D+00 E= 3.104270D-02 + MO Center= -6.8D-01, -1.3D+00, -4.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -38.249609 7 Li s 73 36.976372 5 Li s + 17 15.286853 1 Li pz 15 -14.673709 1 Li px + 134 5.970130 7 Li pz 74 -5.606756 5 Li px + 33 5.517032 2 H s 53 -5.042753 4 H s + 132 -4.743684 7 Li px 76 4.671673 5 Li pz + + Vector 53 Occ=0.000000D+00 E= 3.492585D-02 + MO Center= -3.4D-01, -2.4D+00, -5.6D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.743661 1 Li s 73 -12.207017 5 Li s + 102 -11.012731 6 Li s 131 -9.189387 7 Li s + 53 4.088363 4 H s 33 3.388301 2 H s + 98 -3.296246 6 Li s 15 3.200175 1 Li px + 74 2.609689 5 Li px 10 -2.498812 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.939642D-02 + MO Center= -9.8D-01, -1.1D+00, -1.1D+00, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.551527 1 Li s 73 -13.337821 5 Li s + 131 -13.305376 7 Li s 10 -9.307927 1 Li s + 69 5.001913 5 Li s 127 4.857767 7 Li s + 53 -4.709913 4 H s 33 -4.283340 2 H s + 74 3.116607 5 Li px 134 3.131373 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.400973D-02 + MO Center= -4.2D-01, -1.4D+00, -4.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.348711 6 Li s 53 -6.919956 4 H s + 33 -6.741246 2 H s 14 -6.397414 1 Li s + 73 5.189525 5 Li s 131 4.801981 7 Li s + 102 -4.121956 6 Li s 99 -2.314074 6 Li px + 101 -2.263531 6 Li pz 16 -2.156971 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.289447D-02 + MO Center= -9.7D-02, -8.5D-01, 3.4D-03, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.368472 4 H s 33 5.158585 2 H s + 131 4.804731 7 Li s 127 -4.689298 7 Li s + 69 4.442824 5 Li s 73 -4.037469 5 Li s + 128 -1.697427 7 Li px 72 1.638651 5 Li pz + 130 1.474594 7 Li pz 134 -1.431467 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.386333D-02 + MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.321685 4 H s 33 -7.233143 2 H s + 10 6.685273 1 Li s 14 -3.641368 1 Li s + 13 2.270025 1 Li pz 11 2.178398 1 Li px + 94 1.798732 6 Li s 131 1.652766 7 Li s + 69 1.498782 5 Li s 73 1.479352 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.256512D-02 + MO Center= -4.6D-01, -1.4D+00, -6.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.269143 7 Li s 73 -6.229517 5 Li s + 69 5.307772 5 Li s 127 -4.298651 7 Li s + 13 4.174358 1 Li pz 15 3.842767 1 Li px + 11 -3.766307 1 Li px 17 -3.561684 1 Li pz + 102 -3.095127 6 Li s 70 -2.018595 5 Li px + + Vector 59 Occ=0.000000D+00 E= 8.358266D-02 + MO Center= 2.1D-01, 1.7D+00, 3.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.549062 6 Li s 73 -6.495678 5 Li s + 14 -4.926228 1 Li s 33 4.292790 2 H s + 53 4.312264 4 H s 150 -3.719859 8 H s + 43 3.383243 3 H s 127 -3.309652 7 Li s + 131 -3.318186 7 Li s 103 -2.735233 6 Li px + + Vector 60 Occ=0.000000D+00 E= 9.070919D-02 + MO Center= 1.3D-01, 8.7D-01, 1.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.564077 1 Li s 102 -9.376101 6 Li s + 98 -4.822979 6 Li s 10 3.251586 1 Li s + 43 -3.234891 3 H s 150 3.134127 8 H s + 33 1.859525 2 H s 15 1.755283 1 Li px + 53 1.716353 4 H s 42 1.687632 3 H s + + Vector 61 Occ=0.000000D+00 E= 1.014539D-01 + MO Center= -3.9D-01, -1.0D+00, -4.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.384996 4 H s 33 3.214162 2 H s + 32 -0.668554 2 H s 52 0.642389 4 H s + 127 -0.605363 7 Li s 87 -0.580775 5 Li dyz + 11 0.577695 1 Li px 13 -0.580025 1 Li pz + 142 0.573062 7 Li dxy 69 0.560206 5 Li s + + Vector 62 Occ=0.000000D+00 E= 1.211823D-01 + MO Center= -4.6D-01, -1.1D+00, -9.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.009471 4 H s 69 -3.572788 5 Li s + 131 -3.495905 7 Li s 127 3.377290 7 Li s + 73 3.124312 5 Li s 13 -2.479092 1 Li pz + 33 -2.170908 2 H s 11 1.946777 1 Li px + 17 1.644493 1 Li pz 15 -1.486254 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.223884D-01 + MO Center= -5.0D-01, -1.3D+00, 5.6D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.343739 2 H s 10 -3.849381 1 Li s + 53 3.350187 4 H s 11 -1.640373 1 Li px + 94 -1.370402 6 Li s 73 -1.159372 5 Li s + 127 -1.092921 7 Li s 102 1.081723 6 Li s + 95 0.941124 6 Li px 124 -0.813037 7 Li px + + Vector 64 Occ=0.000000D+00 E= 1.324539D-01 + MO Center= -1.2D+00, -1.1D+00, 4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.018687 4 H s 98 -2.038323 6 Li s + 10 1.695034 1 Li s 102 -1.361069 6 Li s + 127 -1.211765 7 Li s 14 1.118101 1 Li s + 101 1.010718 6 Li pz 69 -0.907127 5 Li s + 144 0.840548 7 Li dyy 95 -0.682620 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.328580D-01 + MO Center= 6.2D-01, -1.2D+00, -1.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.170194 2 H s 53 -4.241870 4 H s + 11 1.380076 1 Li px 13 -1.322106 1 Li pz + 86 0.913015 5 Li dyy 97 -0.886828 6 Li pz + 123 -0.822562 7 Li s 99 0.782005 6 Li px + 65 0.744349 5 Li s 69 -0.746149 5 Li s + + Vector 66 Occ=0.000000D+00 E= 1.461252D-01 + MO Center= -6.1D-01, -9.5D-01, -6.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.421530 2 H s 53 3.348780 4 H s + 98 -3.242358 6 Li s 10 1.902176 1 Li s + 84 1.135494 5 Li dxy 145 1.130378 7 Li dyz + 127 -1.087090 7 Li s 69 -1.044239 5 Li s + 94 -0.891140 6 Li s 6 -0.788526 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.714012D-01 + MO Center= -3.3D-01, -9.5D-01, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.819372 6 Li s 14 -2.940650 1 Li s + 10 2.167164 1 Li s 98 -1.958764 6 Li s + 87 -0.846101 5 Li dyz 142 -0.841618 7 Li dxy + 11 0.751651 1 Li px 13 0.755220 1 Li pz + 103 -0.730567 6 Li px 105 -0.717318 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.762009D-01 + MO Center= 8.4D-02, -1.3D+00, 7.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.557476 4 H s 33 1.506366 2 H s + 32 1.130318 2 H s 52 -1.111697 4 H s + 131 1.074334 7 Li s 142 1.047889 7 Li dxy + 87 -1.025890 5 Li dyz 73 -1.001591 5 Li s + 116 -0.936441 6 Li dyz 113 0.914311 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.040579D-01 + MO Center= -3.6D-02, -1.2D+00, -6.7D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.857840 5 Li s 127 2.789945 7 Li s + 10 -2.455326 1 Li s 53 -1.472723 4 H s + 98 -1.214819 6 Li s 33 -1.195885 2 H s + 72 1.157633 5 Li pz 128 1.120162 7 Li px + 114 -1.000587 6 Li dxz 85 -0.970528 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.220093D-01 + MO Center= -1.9D-01, -1.2D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -3.378275 2 H s 14 3.345137 1 Li s + 53 -3.334065 4 H s 131 -2.105772 7 Li s + 69 1.958511 5 Li s 127 1.912108 7 Li s + 73 -1.871237 5 Li s 6 1.206580 1 Li s + 115 0.979975 6 Li dyy 72 0.828096 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.239832D-01 + MO Center= -1.2D-01, -1.6D+00, 2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.786707 2 H s 98 -8.091518 6 Li s + 53 5.795727 4 H s 73 -4.338475 5 Li s + 14 4.051233 1 Li s 94 -2.211841 6 Li s + 32 2.178575 2 H s 99 2.031925 6 Li px + 123 -1.961146 7 Li s 6 -1.903861 1 Li s + + Vector 72 Occ=0.000000D+00 E= 2.245580D-01 + MO Center= -1.1D-01, -1.5D+00, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.296482 4 H s 98 -4.758764 6 Li s + 131 -4.668849 7 Li s 14 2.286490 1 Li s + 52 2.039136 4 H s 17 1.988691 1 Li pz + 73 1.780234 5 Li s 15 -1.635907 1 Li px + 7 -1.620730 1 Li px 101 1.596217 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.425417D-01 + MO Center= 3.6D-02, -1.1D+00, -1.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.878787 4 H s 33 3.658305 2 H s + 69 3.180764 5 Li s 127 -3.118293 7 Li s + 52 -1.863286 4 H s 131 1.809086 7 Li s + 32 1.746112 2 H s 73 -1.628640 5 Li s + 72 1.239622 5 Li pz 68 1.229903 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.553580D-01 + MO Center= -1.0D+00, -1.5D+00, -9.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.660391 4 H s 32 1.641750 2 H s + 24 1.361685 1 Li dxx 29 -1.364934 1 Li dzz + 53 -1.154148 4 H s 33 0.896125 2 H s + 28 0.736071 1 Li dyz 25 -0.668425 1 Li dxy + 9 -0.632270 1 Li pz 7 0.610395 1 Li px + + Vector 75 Occ=0.000000D+00 E= 2.601300D-01 + MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.848999 1 Li s 102 -4.029448 6 Li s + 25 1.505695 1 Li dxy 28 1.459676 1 Li dyz + 113 1.347042 6 Li dxy 116 1.328414 6 Li dyz + 53 -1.117352 4 H s 33 -1.046942 2 H s + 32 0.844888 2 H s 52 0.807115 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.756540D-01 + MO Center= 1.0D-01, -1.1D+00, 2.4D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.200150 6 Li s 94 5.088512 6 Li s + 32 -4.209718 2 H s 33 -4.090591 2 H s + 52 -4.087564 4 H s 53 -4.007575 4 H s + 95 -3.462309 6 Li px 97 -3.433892 6 Li pz + 123 2.879786 7 Li s 65 2.664423 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.922228D-01 + MO Center= -3.2D-01, -1.2D+00, -9.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.550576 1 Li s 102 -11.467903 6 Li s + 10 -5.624652 1 Li s 6 -4.229750 1 Li s + 73 -4.021542 5 Li s 7 -3.983220 1 Li px + 97 -3.994319 6 Li pz 9 -3.972976 1 Li pz + 33 3.947129 2 H s 94 3.304853 6 Li s + + Vector 78 Occ=0.000000D+00 E= 2.949426D-01 + MO Center= -3.0D-01, -1.4D+00, -4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.197640 4 H s 131 -7.023967 7 Li s + 52 5.984611 4 H s 33 -5.515092 2 H s + 73 5.123316 5 Li s 14 4.962234 1 Li s + 32 -4.913363 2 H s 95 -3.831853 6 Li px + 68 -3.218213 5 Li pz 65 -2.982851 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.201132D-01 + MO Center= -7.1D-01, -1.1D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.471416 5 Li s 131 -4.470152 7 Li s + 17 2.094862 1 Li pz 15 -2.066532 1 Li px + 69 -1.976549 5 Li s 127 1.923346 7 Li s + 9 -1.358761 1 Li pz 28 -1.348639 1 Li dyz + 7 1.318377 1 Li px 25 1.323179 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.333371D-01 + MO Center= -6.3D-01, -8.7D-01, -7.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.700218 1 Li s 73 -6.264561 5 Li s + 131 -6.093911 7 Li s 102 5.546496 6 Li s + 10 -3.527710 1 Li s 65 2.874282 5 Li s + 123 2.760188 7 Li s 26 2.090195 1 Li dxz + 69 1.743367 5 Li s 33 1.590629 2 H s + + Vector 81 Occ=0.000000D+00 E= 3.408199D-01 + MO Center= 2.0D-01, 2.0D+00, 2.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.979022 1 Li s 102 -4.822834 6 Li s + 98 2.330900 6 Li s 53 -2.288372 4 H s + 33 -2.115565 2 H s 131 -1.948762 7 Li s + 73 -1.837508 5 Li s 6 -1.593398 1 Li s + 97 -1.427081 6 Li pz 95 -1.383773 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.531060D-01 + MO Center= -2.0D-01, -7.5D-01, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.924622 1 Li s 14 -2.646490 1 Li s + 53 2.270057 4 H s 33 2.157908 2 H s + 6 1.880595 1 Li s 131 1.868642 7 Li s + 73 1.599284 5 Li s 127 -1.415725 7 Li s + 69 -1.348899 5 Li s 98 -1.295519 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.589933D-01 + MO Center= -2.5D-01, -6.6D-01, -3.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.794786 5 Li s 131 -11.660629 7 Li s + 17 4.342142 1 Li pz 15 -4.304782 1 Li px + 53 -4.257019 4 H s 33 4.167134 2 H s + 52 -2.282951 4 H s 65 -2.293011 5 Li s + 32 2.250851 2 H s 123 2.222654 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.671116D-01 + MO Center= -3.9D-01, -9.9D-01, -8.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.215048 5 Li py 125 -1.046582 7 Li py + 63 -0.895282 5 Li py 71 -0.862988 5 Li py + 129 0.799155 7 Li py 121 0.793280 7 Li py + 127 -0.790142 7 Li s 14 -0.729884 1 Li s + 11 -0.548219 1 Li px 69 0.507939 5 Li s + + Vector 85 Occ=0.000000D+00 E= 3.683501D-01 + MO Center= -5.7D-01, -3.8D-01, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.569250 1 Li s 102 -3.475390 6 Li s + 53 -2.726206 4 H s 131 -2.737407 7 Li s + 33 -2.536030 2 H s 73 -2.410656 5 Li s + 117 1.300241 6 Li dzz 6 -1.274051 1 Li s + 112 1.260156 6 Li dxx 69 1.227980 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.757784D-01 + MO Center= -4.6D-01, -8.4D-01, -4.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.842898 1 Li s 131 -3.010930 7 Li s + 73 -2.816594 5 Li s 98 -2.585533 6 Li s + 94 -2.159259 6 Li s 33 1.977094 2 H s + 53 1.958835 4 H s 10 1.028255 1 Li s + 32 0.998344 2 H s 52 0.996841 4 H s + + Vector 87 Occ=0.000000D+00 E= 3.859767D-01 + MO Center= -3.7D-01, -9.5D-01, -3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.603260 6 Li s 73 -3.158692 5 Li s + 131 -3.072039 7 Li s 94 -2.437419 6 Li s + 14 1.979591 1 Li s 115 1.833965 6 Li dyy + 53 -1.779348 4 H s 117 1.785335 6 Li dzz + 98 -1.771423 6 Li s 112 1.746892 6 Li dxx + + Vector 88 Occ=0.000000D+00 E= 3.870253D-01 + MO Center= 6.5D-02, -1.2D+00, 3.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.608025 2 H s 53 -2.566236 4 H s + 13 -0.803404 1 Li pz 11 0.756659 1 Li px + 51 -0.650808 4 H s 112 -0.650350 6 Li dxx + 31 0.642644 2 H s 126 0.639439 7 Li pz + 141 -0.628780 7 Li dxx 101 -0.596482 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.915629D-01 + MO Center= 5.9D-01, -1.2D+00, 5.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.185075 1 Li s 102 -1.958453 6 Li s + 96 1.438029 6 Li py 92 -1.079166 6 Li py + 100 -1.062207 6 Li py 123 -0.820171 7 Li s + 65 -0.791739 5 Li s 10 -0.751999 1 Li s + 98 0.755345 6 Li s 8 -0.730723 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.100007D-01 + MO Center= -4.6D-01, -1.1D+00, -4.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.466882 2 H s 52 -2.396795 4 H s + 95 2.116722 6 Li px 97 -2.087938 6 Li pz + 53 -1.974229 4 H s 33 1.874076 2 H s + 126 1.533956 7 Li pz 66 -1.504262 5 Li px + 83 1.196386 5 Li dxx 146 -1.193945 7 Li dzz + + Vector 91 Occ=0.000000D+00 E= 4.124114D-01 + MO Center= -7.5D-01, -1.5D+00, -7.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.609418 1 Li s 8 -1.382787 1 Li py + 26 -1.099481 1 Li dxz 4 1.055427 1 Li py + 12 1.055824 1 Li py 6 -1.024355 1 Li s + 73 -0.975789 5 Li s 94 0.951555 6 Li s + 131 -0.912488 7 Li s 52 -0.882704 4 H s + + Vector 92 Occ=0.000000D+00 E= 4.197062D-01 + MO Center= -1.5D-01, -1.6D+00, -1.7D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.290508 1 Li dxz 97 2.878584 6 Li pz + 95 2.795480 6 Li px 114 -2.545356 6 Li dxz + 7 2.427227 1 Li px 9 2.423476 1 Li pz + 53 2.200832 4 H s 117 -2.046905 6 Li dzz + 112 -2.030093 6 Li dxx 33 1.935975 2 H s + + Vector 93 Occ=0.000000D+00 E= 4.552531D-01 + MO Center= -6.6D-01, -1.4D+00, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.316036 4 H s 33 4.981394 2 H s + 52 3.699022 4 H s 32 3.608987 2 H s + 26 -3.360075 1 Li dxz 98 -2.984407 6 Li s + 124 -2.950957 7 Li px 68 -2.831944 5 Li pz + 141 -2.385256 7 Li dxx 146 -2.337104 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.634877D-01 + MO Center= 6.3D-01, 4.0D+00, 6.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.866213 7 Li s 73 1.827992 5 Li s + 17 0.562027 1 Li pz 15 -0.553901 1 Li px + 127 -0.474518 7 Li s 69 0.443283 5 Li s + 154 -0.407654 8 H px 156 0.407417 8 H pz + 47 -0.402396 3 H px 49 0.402056 3 H pz + + Vector 95 Occ=0.000000D+00 E= 4.729358D-01 + MO Center= -1.2D+00, -1.1D+00, 1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.450874 2 H s 9 -5.050640 1 Li pz + 29 -3.409664 1 Li dzz 131 2.446666 7 Li s + 33 2.412919 2 H s 98 -2.423423 6 Li s + 13 2.180231 1 Li pz 73 -1.710512 5 Li s + 97 -1.648195 6 Li pz 17 -1.584758 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.732372D-01 + MO Center= 7.2D-02, -9.9D-01, -1.2D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.320990 4 H s 7 -5.100683 1 Li px + 24 -3.613073 1 Li dxx 53 2.912584 4 H s + 98 -2.732634 6 Li s 73 2.289333 5 Li s + 11 2.090899 1 Li px 29 -1.870017 1 Li dzz + 95 -1.788449 6 Li px 69 -1.622851 5 Li s + + Vector 97 Occ=0.000000D+00 E= 4.970523D-01 + MO Center= 3.6D-01, 2.8D+00, 3.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.335412 6 Li s 102 -2.158772 6 Li s + 24 -1.983172 1 Li dxx 29 -1.976579 1 Li dzz + 33 -1.909655 2 H s 53 -1.910930 4 H s + 7 -1.670160 1 Li px 95 -1.676817 6 Li px + 9 -1.664377 1 Li pz 97 -1.664806 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.016991D-01 + MO Center= 2.9D-02, -1.2D+00, -2.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.893971 5 Li s 123 -2.723258 7 Li s + 9 -2.551037 1 Li pz 7 2.419307 1 Li px + 88 -2.266095 5 Li dzz 68 -2.050806 5 Li pz + 83 -1.998012 5 Li dxx 141 1.992438 7 Li dxx + 97 -1.890331 6 Li pz 146 1.815529 7 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.147589D-01 + MO Center= 1.3D-01, -1.2D+00, 2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -3.260794 6 Li dxx 95 3.199570 6 Li px + 32 3.157116 2 H s 117 -3.134078 6 Li dzz + 52 2.994673 4 H s 97 2.983925 6 Li pz + 26 2.461832 1 Li dxz 123 -2.305104 7 Li s + 65 -2.096795 5 Li s 94 1.818313 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.333222D-01 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.748321 6 Li s 14 -5.916633 1 Li s + 149 3.808591 8 H s 42 -3.757315 3 H s + 150 -3.314740 8 H s 43 3.185497 3 H s + 73 -1.403902 5 Li s 131 -1.354725 7 Li s + 103 -1.312719 6 Li px 105 -1.303257 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.700667D-01 + MO Center= -3.4D-01, -1.6D+00, 1.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.797111 2 H s 52 -5.077257 4 H s + 123 -1.886273 7 Li s 33 -1.813070 2 H s + 97 -1.728128 6 Li pz 65 1.719218 5 Li s + 95 1.682280 6 Li px 124 -1.658348 7 Li px + 9 1.394380 1 Li pz 68 1.387422 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.790903D-01 + MO Center= 2.7D-01, -1.6D+00, -2.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.041119 4 H s 94 -3.937619 6 Li s + 32 3.412911 2 H s 53 -3.245024 4 H s + 6 -3.178098 1 Li s 98 3.188383 6 Li s + 33 -3.039838 2 H s 102 -2.984902 6 Li s + 24 2.129211 1 Li dxx 29 2.128070 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.927231D-01 + MO Center= 1.2D-01, -1.3D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.034476 4 H s 32 2.817453 2 H s + 131 -1.896953 7 Li s 73 1.844527 5 Li s + 65 1.303336 5 Li s 123 -1.214008 7 Li s + 127 1.187603 7 Li s 69 -1.107129 5 Li s + 97 -0.890460 6 Li pz 17 0.849484 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.208670D-01 + MO Center= -1.7D-02, -1.3D+00, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.791932 2 H s 94 -2.781526 6 Li s + 52 2.423863 4 H s 14 -1.755684 1 Li s + 123 -1.249062 7 Li s 95 1.179570 6 Li px + 65 -1.162601 5 Li s 124 -1.080473 7 Li px + 68 -1.054954 5 Li pz 98 1.041324 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.689044D-01 + MO Center= -4.0D-01, -1.5D+00, -3.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.571127 4 H s 32 3.354808 2 H s + 9 -2.084704 1 Li pz 7 1.955270 1 Li px + 29 -1.513989 1 Li dzz 24 1.400522 1 Li dxx + 97 -1.233971 6 Li pz 95 1.039264 6 Li px + 53 -0.904832 4 H s 39 -0.877598 2 H pz + + Vector 106 Occ=0.000000D+00 E= 7.984989D-01 + MO Center= 1.5D-01, -1.3D+00, 9.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.189529 7 Li s 65 -1.006257 5 Li s + 112 -0.831851 6 Li dxx 59 -0.773045 4 H pz + 117 0.774156 6 Li dzz 69 -0.763113 5 Li s + 37 0.742449 2 H px 127 0.699971 7 Li s + 97 -0.651314 6 Li pz 144 -0.558755 7 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.160102D-01 + MO Center= -2.2D-01, -1.3D+00, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.322060 1 Li s 32 -2.183321 2 H s + 52 -2.143993 4 H s 102 2.068614 6 Li s + 33 1.953812 2 H s 53 1.857363 4 H s + 98 -1.815909 6 Li s 7 1.215527 1 Li px + 9 1.108651 1 Li pz 14 -1.096349 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.252529D-01 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.022913 6 Li s 41 -0.744198 3 H s + 148 -0.742171 8 H s 47 0.653636 3 H px + 49 0.653803 3 H pz 154 -0.653035 8 H px + 156 -0.653108 8 H pz 42 0.621221 3 H s + 149 0.602834 8 H s 98 -0.521410 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.474979D-01 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849796 3 H px 49 -0.848522 3 H pz + 154 -0.846781 8 H px 156 0.845224 8 H pz + 69 -0.183542 5 Li s 127 0.176155 7 Li s + 72 -0.061844 5 Li pz 99 0.059173 6 Li px + 128 0.056934 7 Li px 101 -0.056046 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.508511D-01 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.189632 8 H py 48 1.179921 3 H py + 98 -1.112793 6 Li s 10 0.621996 1 Li s + 53 0.492301 4 H s 33 0.471667 2 H s + 14 -0.433686 1 Li s 32 -0.383669 2 H s + 52 -0.371326 4 H s 7 0.290679 1 Li px + + Vector 111 Occ=0.000000D+00 E= 8.707981D-01 + MO Center= -1.3D-01, -1.2D+00, -1.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.750095 7 Li s 53 -1.569343 4 H s + 65 1.559466 5 Li s 33 -1.477655 2 H s + 94 -1.253952 6 Li s 69 1.052593 5 Li s + 127 1.018272 7 Li s 115 0.957887 6 Li dyy + 6 -0.889768 1 Li s 146 -0.639304 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.072424D+00 + MO Center= -8.2D-03, -8.2D-01, -1.3D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.014522 5 Li dxy 81 0.751781 5 Li dyz + 139 -0.755291 7 Li dyz 52 -0.704531 4 H s + 32 0.593154 2 H s 136 -0.588363 7 Li dxy + 53 -0.519544 4 H s 77 -0.462935 5 Li dxx + 84 -0.451077 5 Li dxy 87 -0.405200 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.078885D+00 + MO Center= 9.9D-01, -8.2D-01, -2.3D+00, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.960090 5 Li dxz 78 0.749293 5 Li dxy + 80 -0.734982 5 Li dyy 6 0.592983 1 Li s + 131 0.592487 7 Li s 77 0.550566 5 Li dxx + 85 -0.436256 5 Li dxz 33 0.421845 2 H s + 13 -0.415716 1 Li pz 69 -0.395941 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080342D+00 + MO Center= -1.5D+00, -8.4D-01, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.945881 5 Li dxy 137 -0.926061 7 Li dxz + 53 -0.825456 4 H s 14 -0.751606 1 Li s + 138 0.657472 7 Li dyy 127 0.574854 7 Li s + 140 -0.548459 7 Li dzz 136 0.539654 7 Li dxy + 102 0.525136 6 Li s 84 -0.448419 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081487D+00 + MO Center= -2.0D+00, -8.4D-01, 7.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.675425 1 Li s 139 -1.537687 7 Li dyz + 33 0.987858 2 H s 6 -0.804774 1 Li s + 98 -0.763551 6 Li s 145 0.765397 7 Li dyz + 73 -0.745065 5 Li s 78 -0.738815 5 Li dxy + 137 -0.548510 7 Li dxz 32 0.498319 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.112983D+00 + MO Center= -3.2D-02, -8.9D-01, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.094546 4 H s 52 0.957151 4 H s + 32 -0.801210 2 H s 33 -0.795559 2 H s + 82 -0.735264 5 Li dzz 81 -0.682249 5 Li dyz + 86 -0.665767 5 Li dyy 97 0.643632 6 Li pz + 123 -0.631727 7 Li s 144 0.586035 7 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.117650D+00 + MO Center= -9.7D-01, -9.0D-01, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.540118 1 Li s 98 1.258468 6 Li s + 33 -1.136835 2 H s 10 -0.933332 1 Li s + 6 -0.924941 1 Li s 32 -0.851294 2 H s + 136 0.766644 7 Li dxy 94 -0.723018 6 Li s + 131 -0.674449 7 Li s 135 0.658258 7 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.120446D+00 + MO Center= -9.8D-02, -1.1D+00, -1.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.793514 1 Li s 14 -2.627647 1 Li s + 65 -2.372758 5 Li s 123 -1.917780 7 Li s + 10 1.884283 1 Li s 98 -1.669075 6 Li s + 94 -1.549715 6 Li s 102 1.350924 6 Li s + 53 1.168478 4 H s 27 -1.081492 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.125717D+00 + MO Center= 1.2D-01, -1.1D+00, -4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.956210 4 H s 123 2.814014 7 Li s + 65 -2.634245 5 Li s 33 -2.107535 2 H s + 52 1.965971 4 H s 32 -1.607481 2 H s + 131 -1.498875 7 Li s 127 1.386020 7 Li s + 69 -1.291383 5 Li s 97 1.101727 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.129280D+00 + MO Center= -3.8D-01, -1.1D+00, 3.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.185351 2 H s 53 2.443484 4 H s + 94 -2.438988 6 Li s 98 -2.166190 6 Li s + 123 -1.826876 7 Li s 14 1.594607 1 Li s + 73 -1.574360 5 Li s 102 1.516710 6 Li s + 10 -1.474835 1 Li s 32 1.430762 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.147134D+00 + MO Center= 6.2D-01, -1.4D+00, 5.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.436730 1 Li s 110 -1.305745 6 Li dyz + 107 -1.180988 6 Li dxy 102 -0.951045 6 Li s + 116 0.868564 6 Li dyz 113 0.811753 6 Li dxy + 6 -0.746274 1 Li s 69 0.582728 5 Li s + 52 -0.516376 4 H s 10 -0.481709 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.148262D+00 + MO Center= -7.0D-01, -9.4D-01, -6.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.510851 7 Li s 73 1.469777 5 Li s + 9 -0.971911 1 Li pz 7 0.937801 1 Li px + 127 0.915886 7 Li s 69 -0.886835 5 Li s + 85 0.882042 5 Li dxz 143 -0.883771 7 Li dxz + 79 -0.765500 5 Li dxz 137 0.745215 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.160872D+00 + MO Center= -7.4D-01, -1.6D+00, -7.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.203604 1 Li dxy 22 1.205864 1 Li dyz + 52 -1.132628 4 H s 32 -1.035156 2 H s + 53 -0.947338 4 H s 33 -0.767681 2 H s + 28 -0.682366 1 Li dyz 25 -0.669931 1 Li dxy + 68 0.606789 5 Li pz 124 0.569998 7 Li px + + Vector 124 Occ=0.000000D+00 E= 1.163937D+00 + MO Center= 9.0D-01, -1.5D+00, 8.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.684768 2 H s 53 -1.608370 4 H s + 107 1.428916 6 Li dxy 32 1.327511 2 H s + 110 -1.277573 6 Li dyz 52 -1.146964 4 H s + 113 -0.806614 6 Li dxy 127 -0.716317 7 Li s + 116 0.706897 6 Li dyz 124 -0.668380 7 Li px + + Vector 125 Occ=0.000000D+00 E= 1.167278D+00 + MO Center= 1.9D-01, -1.5D+00, 1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.522739 1 Li s 94 2.177207 6 Li s + 108 1.512164 6 Li dxz 14 -1.427358 1 Li s + 114 -1.059644 6 Li dxz 10 -0.853366 1 Li s + 112 -0.853857 6 Li dxx 117 -0.838043 6 Li dzz + 65 0.739933 5 Li s 21 -0.716367 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.192805D+00 + MO Center= -2.3D-01, -1.5D+00, -2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.995726 6 Li s 6 -4.961453 1 Li s + 14 2.380996 1 Li s 27 1.834962 1 Li dyy + 115 -1.820559 6 Li dyy 10 -1.795838 1 Li s + 102 -1.741490 6 Li s 98 1.471416 6 Li s + 117 -1.356814 6 Li dzz 112 -1.328557 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.214222D+00 + MO Center= -9.7D-01, -1.6D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.454555 7 Li s 22 1.371366 1 Li dyz + 65 -1.336231 5 Li s 19 -1.319332 1 Li dxy + 131 -1.294127 7 Li s 73 1.263077 5 Li s + 28 -1.129466 1 Li dyz 25 1.097388 1 Li dxy + 7 0.766660 1 Li px 9 -0.765452 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.266261D+00 + MO Center= -8.2D-01, -1.5D+00, -8.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.049701 5 Li s 131 -0.982069 7 Li s + 18 -0.888459 1 Li dxx 23 0.871216 1 Li dzz + 52 0.853820 4 H s 32 -0.826239 2 H s + 53 -0.737154 4 H s 33 0.726921 2 H s + 15 -0.639489 1 Li px 17 0.640034 1 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.284868D+00 + MO Center= -7.8D-01, -1.5D+00, -7.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.776614 7 Li s 65 3.677370 5 Li s + 94 -3.395194 6 Li s 14 2.952560 1 Li s + 26 1.555642 1 Li dxz 131 -1.442241 7 Li s + 73 -1.383305 5 Li s 20 -1.368958 1 Li dxz + 115 1.270154 6 Li dyy 112 1.175676 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338580D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.554642 3 H s 148 -6.551398 8 H s + 47 2.859125 3 H px 49 2.862421 3 H pz + 154 2.861023 8 H px 156 2.864269 8 H pz + 102 -1.777541 6 Li s 14 1.336352 1 Li s + 149 -1.052796 8 H s 42 1.044498 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.367978D+00 + MO Center= -2.7D-01, -1.3D+00, -2.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.300295 5 Li s 123 5.175281 7 Li s + 83 -1.983898 5 Li dxx 146 -1.948714 7 Li dzz + 86 -1.927625 5 Li dyy 144 -1.887526 7 Li dyy + 88 -1.739686 5 Li dzz 141 -1.698835 7 Li dxx + 98 -1.582853 6 Li s 82 -1.308984 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.408559D+00 + MO Center= -2.0D-01, -1.1D+00, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.425236 5 Li s 123 -11.451770 7 Li s + 83 -4.001589 5 Li dxx 146 4.019572 7 Li dzz + 88 -3.915840 5 Li dzz 141 3.920948 7 Li dxx + 86 -3.829410 5 Li dyy 144 3.840501 7 Li dyy + 82 -2.172550 5 Li dzz 135 2.182400 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.454318D+00 + MO Center= -6.1D-01, -9.1D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.999108 7 Li s 65 13.865999 5 Li s + 141 -5.069692 7 Li dxx 88 -5.028653 5 Li dzz + 6 4.878673 1 Li s 146 -4.671255 7 Li dzz + 83 -4.621371 5 Li dxx 144 -4.634839 7 Li dyy + 86 -4.594431 5 Li dyy 138 -2.504698 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.470568D+00 + MO Center= -2.0D-01, -1.1D+00, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.471772 5 Li s 123 -11.193111 7 Li s + 88 -3.986736 5 Li dzz 141 3.886715 7 Li dxx + 83 -3.718901 5 Li dxx 86 -3.635649 5 Li dyy + 146 3.634645 7 Li dzz 144 3.543590 7 Li dyy + 77 -2.035591 5 Li dxx 80 -2.029861 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.512484D+00 + MO Center= 3.8D-01, -1.5D+00, 3.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.045358 6 Li s 6 11.560885 1 Li s + 117 -6.716807 6 Li dzz 112 -6.680799 6 Li dxx + 115 -6.204481 6 Li dyy 123 -3.970358 7 Li s + 24 -3.936628 1 Li dxx 29 -3.948561 1 Li dzz + 65 -3.900033 5 Li s 27 -3.762561 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.571933D+00 + MO Center= -4.5D-01, -1.6D+00, -4.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.286297 1 Li s 94 -11.406443 6 Li s + 24 -7.250448 1 Li dxx 29 -7.249967 1 Li dzz + 27 -6.359170 1 Li dyy 112 4.600208 6 Li dxx + 117 4.589372 6 Li dzz 115 3.876306 6 Li dyy + 21 -3.687557 1 Li dyy 2 -3.504571 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239873D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.885224 6 Li s 14 1.862105 1 Li s + 41 1.432792 3 H s 148 1.411471 8 H s + 40 -1.124069 3 H s 147 -1.118943 8 H s + 42 -1.021242 3 H s 149 -1.017291 8 H s + 98 0.557837 6 Li s 150 0.470902 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.366105D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707099 3 H s 148 -3.714324 8 H s + 102 3.573393 6 Li s 14 -2.340323 1 Li s + 149 2.022890 8 H s 42 -2.009525 3 H s + 150 -1.495236 8 H s 43 1.454532 3 H s + 40 -1.095623 3 H s 147 1.100728 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.379999D+00 + MO Center= -6.1D-02, -1.5D+00, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.815695 2 H s 52 3.592867 4 H s + 31 -2.152250 2 H s 51 -2.004291 4 H s + 30 1.219333 2 H s 50 1.133649 4 H s + 33 -0.911692 2 H s 124 -0.842976 7 Li px + 68 -0.793146 5 Li pz 53 -0.779476 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.409489D+00 + MO Center= 1.2D-01, -1.5D+00, -3.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.069049 4 H s 32 3.730663 2 H s + 51 2.150492 4 H s 31 -1.991519 2 H s + 50 -1.216039 4 H s 30 1.129247 2 H s + 97 -1.062144 6 Li pz 95 0.937905 6 Li px + 68 0.855344 5 Li pz 124 -0.784805 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.233154D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.554438 3 H s 148 0.552151 8 H s + 44 0.521391 3 H px 46 0.521972 3 H pz + 151 -0.520930 8 H px 153 -0.521537 8 H pz + 102 -0.516888 6 Li s 47 -0.387680 3 H px + 49 -0.388120 3 H pz 154 0.387922 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539532D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.824761 7 Li s 73 0.807650 5 Li s + 44 0.589403 3 H px 151 0.591892 8 H px + 46 -0.588609 3 H pz 153 -0.591014 8 H pz + 47 -0.284091 3 H px 49 0.283741 3 H pz + 154 -0.284763 8 H px 156 0.284331 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.557983D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.027650 6 Li s 45 -0.839665 3 H py + 152 -0.831915 8 H py 53 -0.752062 4 H s + 33 -0.739201 2 H s 48 0.412916 3 H py + 155 0.409197 8 H py 94 0.316690 6 Li s + 99 -0.273775 6 Li px 101 -0.270880 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.705332D+00 + MO Center= 5.0D-02, -1.5D+00, 9.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.878115 4 H py 35 0.861113 2 H py + 32 -0.723523 2 H s 52 0.703122 4 H s + 58 0.562295 4 H py 38 -0.552835 2 H py + 73 -0.303422 5 Li s 131 0.284899 7 Li s + 53 0.279655 4 H s 33 -0.263716 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.736289D+00 + MO Center= 8.4D-03, -1.4D+00, 6.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.888248 2 H py 55 -0.869392 4 H py + 32 0.856408 2 H s 52 0.831084 4 H s + 38 0.592009 2 H py 58 0.578053 4 H py + 53 0.560360 4 H s 33 0.545393 2 H s + 6 -0.449658 1 Li s 14 -0.396645 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819037D+00 + MO Center= -1.2D-01, -1.5D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.515069 1 Li s 36 -0.868865 2 H pz + 54 -0.782195 4 H px 39 0.653305 2 H pz + 10 -0.646702 1 Li s 9 0.617559 1 Li pz + 57 0.587801 4 H px 32 -0.560073 2 H s + 7 0.555623 1 Li px 102 0.489403 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.840620D+00 + MO Center= 1.3D-01, -1.5D+00, -8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.939699 4 H px 52 -0.913752 4 H s + 32 0.861965 2 H s 36 0.849446 2 H pz + 7 0.732790 1 Li px 57 0.725965 4 H px + 9 -0.686235 1 Li pz 39 -0.656854 2 H pz + 73 -0.473555 5 Li s 131 0.467117 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843683D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644307 3 H px 46 -0.643021 3 H pz + 151 -0.641545 8 H px 153 0.640324 8 H pz + 47 -0.467960 3 H px 49 0.467008 3 H pz + 154 0.466144 8 H px 156 -0.465273 8 H pz + 69 0.063395 5 Li s 127 -0.061171 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845562D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911697 8 H py 45 0.903252 3 H py + 155 0.663849 8 H py 48 -0.658466 3 H py + 98 0.308573 6 Li s 10 -0.226457 1 Li s + 6 -0.143458 1 Li s 94 0.086507 6 Li s + 150 -0.078073 8 H s 43 0.074895 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.971693D+00 + MO Center= -9.6D-02, -1.5D+00, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.100632 7 Li s 65 1.054098 5 Li s + 34 0.940397 2 H px 56 -0.858540 4 H pz + 37 -0.840167 2 H px 59 0.767839 4 H pz + 73 -0.330071 5 Li s 131 0.319297 7 Li s + 144 0.309254 7 Li dyy 95 -0.299896 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.983493D+00 + MO Center= 1.9D-01, -1.5D+00, -5.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.485703 6 Li s 65 -1.228787 5 Li s + 123 -1.042254 7 Li s 56 0.852874 4 H pz + 59 -0.764321 4 H pz 34 0.751841 2 H px + 115 -0.708812 6 Li dyy 37 -0.677454 2 H px + 6 0.591804 1 Li s 112 -0.548014 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.297159D+00 + MO Center= -2.9D-01, -1.1D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.004906 7 Li s 65 2.872333 5 Li s + 94 2.856512 6 Li s 6 -1.286564 1 Li s + 118 -0.945868 7 Li s 60 -0.898842 5 Li s + 89 -0.850890 6 Li s 144 -0.761968 7 Li dyy + 146 -0.745638 7 Li dzz 86 -0.728446 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317218D+00 + MO Center= -5.8D-01, -8.5D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.289157 5 Li s 123 -3.188975 7 Li s + 60 -1.154079 5 Li s 118 1.125361 7 Li s + 131 -1.110054 7 Li s 73 1.100282 5 Li s + 61 0.916541 5 Li s 119 -0.895533 7 Li s + 86 -0.846265 5 Li dyy 83 -0.839872 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.354636D+00 + MO Center= -6.6D-01, -1.4D+00, -6.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.219035 1 Li s 123 1.368531 7 Li s + 65 1.323065 5 Li s 1 -1.246289 1 Li s + 94 -1.097232 6 Li s 2 1.037295 1 Li s + 102 -0.964845 6 Li s 14 0.859117 1 Li s + 27 -0.809861 1 Li dyy 24 -0.763928 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.416420D+00 + MO Center= 1.7D-01, -1.5D+00, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.853793 6 Li s 6 2.786328 1 Li s + 89 -1.189858 6 Li s 90 1.029744 6 Li s + 1 -0.910916 1 Li s 111 -0.747036 6 Li dzz + 106 -0.741885 6 Li dxx 27 -0.736393 1 Li dyy + 24 -0.731447 1 Li dxx 29 -0.731284 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.036634D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.648673 3 H s 148 -1.647563 8 H s + 102 -1.151469 6 Li s 47 0.941126 3 H px + 49 0.942203 3 H pz 154 0.941106 8 H px + 156 0.942165 8 H pz 44 -0.826355 3 H px + 46 -0.827298 3 H pz 151 -0.826381 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.913 0.724 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.891 0.754 0.884 0.959 0.967 0.933 0.741 0.858 0.563 0.727 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 30 29 + overlap 0.819 0.689 0.677 0.582 0.652 0.702 0.774 0.700 0.739 0.694 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.638 0.761 0.637 0.538 0.568 0.674 0.817 0.877 0.946 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 45 43 44 45 46 49 47 48 50 + overlap 0.909 0.620 0.692 0.859 0.684 0.909 0.712 0.857 0.698 0.971 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 55 56 55 58 57 59 60 + overlap 0.944 0.788 0.799 0.689 0.945 0.672 0.930 0.933 0.929 0.957 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 65 64 66 67 68 69 70 + overlap 0.969 0.860 0.876 0.941 0.950 0.985 0.985 0.991 0.987 0.898 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.894 0.946 0.823 0.784 0.975 0.984 0.968 0.950 0.986 0.772 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 83 88 87 89 89 84 90 + overlap 0.946 0.795 0.696 0.676 0.829 0.697 0.568 0.618 0.725 0.864 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.671 0.776 0.997 0.941 0.891 0.895 0.995 0.997 0.979 0.986 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.996 0.999 1.000 0.997 0.996 0.997 0.998 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 118 117 119 124 + overlap 0.997 0.914 0.595 0.692 0.878 0.707 0.748 0.636 0.839 0.772 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.726 0.654 0.527 0.762 0.805 0.787 0.958 0.961 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.982 0.925 0.980 0.920 0.988 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.998 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.47971811 y = -1.64932218 z = -0.49208345 + + moments of inertia (a.u.) + ------------------ + 568.707670498262 -27.926609332972 203.115962020292 + -27.926609332972 701.481255005424 -25.809511649050 + 203.115962020292 -25.809511649050 560.958882820328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.441300 4.224476 1.310998 -5.094174 + 1 0 1 0 -2.082938 8.120589 6.525802 -16.729329 + 1 0 0 1 0.450558 4.340010 1.331541 -5.220993 + + 2 2 0 0 3.384788 -90.163678 -65.047864 158.596330 + 2 1 1 0 -0.422003 -19.665468 -14.830535 34.074000 + 2 1 0 1 -16.354510 35.881884 34.198906 -86.435300 + 2 0 2 0 -11.106849 -115.147336 -106.227072 210.267559 + 2 0 1 1 -0.517795 -19.480558 -14.586703 33.549466 + 2 0 0 2 3.552076 -92.298812 -66.406307 162.257195 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.052433 -3.071202 -2.037536 0.000520 -0.000430 0.000572 + 2 h -2.036568 -2.814643 2.173953 -0.000364 -0.000166 -0.000282 + 3 h 0.698024 8.021105 0.723814 0.000226 -0.000074 0.000225 + 4 h 2.140958 -2.771343 -2.047070 -0.000712 -0.000241 0.000696 + 5 li 3.087651 -1.532817 -5.662060 0.000554 0.000587 -0.000665 + 6 li 1.968641 -2.853037 1.903578 0.000056 -0.000054 -0.000497 + 7 li -5.574327 -1.578644 3.158159 -0.000001 0.000413 0.000229 + 8 h 1.814819 7.942648 1.841887 -0.000278 -0.000035 -0.000278 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 40 -29.70830676 -7.1D-05 0.00071 0.00040 0.08256 0.19683 192.6 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 192.8 + Time prior to 1st pass: 192.8 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7083213426 -4.55D+01 5.57D-05 2.64D-06 193.0 + 3.80D-05 2.53D-06 + d= 0,ls=0.0,diis 2 -29.7083234348 -2.09D-06 5.59D-05 7.17D-07 193.2 + 1.35D-05 5.81D-07 + d= 0,ls=0.0,diis 3 -29.7083226750 7.60D-07 7.45D-05 6.94D-07 193.5 + 5.99D-06 3.26D-07 + d= 0,ls=0.0,diis 4 -29.7083208935 1.78D-06 4.53D-05 1.22D-06 193.7 + 3.49D-06 3.98D-07 + d= 0,ls=0.0,diis 5 -29.7083245626 -3.67D-06 7.29D-06 4.05D-09 193.9 + 1.15D-06 1.88D-09 + d= 0,ls=0.0,diis 6 -29.7083245704 -7.78D-09 1.96D-06 6.72D-10 194.1 + 3.87D-07 3.34D-10 + + + Total DFT energy = -29.708324570428 + One electron energy = -70.297086988518 + Coulomb energy = 30.670005099953 + Exchange-Corr. energy = -5.829631538530 + Nuclear repulsion energy = 15.748388856667 + + Numeric. integr. density = 15.000000937406 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782472D+00 + MO Center= 1.6D+00, -8.3D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587432 5 Li s 61 0.435422 5 Li s + 65 0.092917 5 Li s 73 -0.059481 5 Li s + 88 -0.039482 5 Li dzz 83 -0.037890 5 Li dxx + 86 -0.036387 5 Li dyy 131 0.026966 7 Li s + 53 0.025394 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781903D+00 + MO Center= -3.0D+00, -8.5D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587389 7 Li s 119 0.435460 7 Li s + 123 0.092352 7 Li s 131 -0.060163 7 Li s + 141 -0.039364 7 Li dxx 146 -0.037864 7 Li dzz + 144 -0.036269 7 Li dyy 73 0.027248 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772152D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587350 6 Li s 90 0.435072 6 Li s + 94 0.079765 6 Li s 117 -0.041401 6 Li dzz + 112 -0.041096 6 Li dxx 115 -0.035372 6 Li dyy + 102 -0.033942 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752153D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588165 1 Li s 2 0.430345 1 Li s + 6 0.115233 1 Li s 24 -0.051134 1 Li dxx + 29 -0.051093 1 Li dzz 14 -0.047338 1 Li s + 27 -0.044877 1 Li dyy 10 0.027179 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.422634D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246728 3 H s 148 0.246794 8 H s + 42 0.190963 3 H s 149 0.187084 8 H s + 40 0.182195 3 H s 147 0.182198 8 H s + 102 0.054895 6 Li s 98 0.041847 6 Li s + 10 -0.034968 1 Li s 14 -0.034131 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.926811D-01 + MO Center= -3.3D-02, -1.4D+00, -2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.278099 4 H s 32 0.275024 2 H s + 94 0.240657 6 Li s 6 0.198206 1 Li s + 31 0.168614 2 H s 51 0.168516 4 H s + 30 0.113558 2 H s 50 0.113476 4 H s + 123 0.106281 7 Li s 65 0.103981 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.652690D-01 + MO Center= -4.1D-02, -1.4D+00, -3.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.326998 4 H s 32 0.324159 2 H s + 31 0.187032 2 H s 51 -0.187235 4 H s + 123 0.149673 7 Li s 65 -0.146852 5 Li s + 30 0.122575 2 H s 50 -0.122667 4 H s + 131 -0.081813 7 Li s 73 0.081291 5 Li s + + Vector 8 Occ=1.000000D+00 E=-1.611388D-01 + MO Center= -1.5D+00, -8.8D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.290685 1 Li s 102 -0.251123 6 Li s + 65 0.236769 5 Li s 123 0.230019 7 Li s + 6 0.209415 1 Li s 69 0.202947 5 Li s + 127 0.199819 7 Li s 98 -0.198393 6 Li s + 94 -0.145778 6 Li s 7 -0.134928 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.468060D-01 + MO Center= -1.3D+00, -6.1D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.433368 5 Li s 131 -0.434445 7 Li s + 65 0.321687 5 Li s 123 -0.319691 7 Li s + 69 0.292895 5 Li s 127 -0.293640 7 Li s + 124 0.177829 7 Li px 68 -0.176881 5 Li pz + 33 0.152314 2 H s 53 -0.152963 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.333277D-01 + MO Center= 3.8D-01, -7.9D-01, 4.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.746296 1 Li s 102 -0.692311 6 Li s + 10 0.387232 1 Li s 127 -0.349723 7 Li s + 98 -0.345233 6 Li s 69 -0.342429 5 Li s + 6 0.268625 1 Li s 94 -0.223181 6 Li s + 123 -0.164428 7 Li s 65 -0.163213 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.213386D-01 + MO Center= -2.5D-01, -2.4D+00, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.526456 1 Li s 102 0.524639 6 Li s + 98 0.438451 6 Li s 73 -0.431991 5 Li s + 131 -0.421445 7 Li s 100 -0.204259 6 Li py + 129 -0.139980 7 Li py 71 -0.138145 5 Li py + 67 -0.128998 5 Li py 8 -0.125755 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.175441D-01 + MO Center= 4.7D-01, -8.7D-01, 4.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.468708 6 Li s 73 -0.711552 5 Li s + 131 -0.695120 7 Li s 10 0.309877 1 Li s + 98 0.292581 6 Li s 99 0.245300 6 Li px + 101 0.242370 6 Li pz 94 0.239781 6 Li s + 53 -0.229680 4 H s 33 -0.223596 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.134730D-01 + MO Center= 2.5D-01, -8.6D-01, 2.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.845029 7 Li s 73 1.828288 5 Li s + 17 0.711250 1 Li pz 15 -0.700672 1 Li px + 33 0.412715 2 H s 53 -0.409556 4 H s + 101 -0.320039 6 Li pz 99 0.316173 6 Li px + 130 -0.308907 7 Li pz 70 0.302869 5 Li px + + Vector 14 Occ=0.000000D+00 E=-9.784805D-02 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.394621 7 Li py 71 0.389808 5 Li py + 131 -0.312643 7 Li s 73 0.300818 5 Li s + 17 0.198697 1 Li pz 15 -0.197414 1 Li px + 67 0.187029 5 Li py 125 -0.182639 7 Li py + 75 0.178890 5 Li py 133 -0.179113 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.900115D-02 + MO Center= 6.9D-01, -1.0D+00, 6.6D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.135264 1 Li s 102 -2.311414 6 Li s + 100 -0.719386 6 Li py 104 -0.597786 6 Li py + 43 0.524767 3 H s 150 -0.514633 8 H s + 15 0.489061 1 Li px 17 0.464706 1 Li pz + 73 -0.446024 5 Li s 131 -0.416893 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.286619D-02 + MO Center= 2.6D-01, -1.1D+00, 2.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.946560 5 Li s 131 0.919442 7 Li s + 102 -0.739389 6 Li s 53 -0.674181 4 H s + 33 -0.655914 2 H s 128 0.432680 7 Li px + 72 0.424757 5 Li pz 76 0.378738 5 Li pz + 132 0.374936 7 Li px 100 -0.370104 6 Li py + + Vector 17 Occ=0.000000D+00 E=-7.761983D-02 + MO Center= -2.9D-01, -3.4D-01, -6.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.632017 1 Li s 69 -0.794040 5 Li s + 102 -0.728411 6 Li s 53 0.723919 4 H s + 127 -0.703201 7 Li s 131 -0.659589 7 Li s + 17 0.640851 1 Li pz 12 -0.619201 1 Li py + 16 -0.545185 1 Li py 104 0.505694 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.727773D-02 + MO Center= 5.0D-01, -1.1D+00, 8.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.703662 2 H s 53 -1.507455 4 H s + 73 -0.891079 5 Li s 101 -0.764868 6 Li pz + 131 0.752838 7 Li s 99 0.676878 6 Li px + 15 0.574725 1 Li px 103 0.554347 6 Li px + 128 -0.535129 7 Li px 105 -0.529135 6 Li pz + + Vector 19 Occ=0.000000D+00 E=-7.167829D-02 + MO Center= -9.4D-01, -7.0D-01, -9.3D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.870139 6 Li s 14 -3.970720 1 Li s + 73 -2.201002 5 Li s 131 -2.118955 7 Li s + 103 -1.146940 6 Li px 105 -1.131797 6 Li pz + 150 0.790878 8 H s 43 -0.707744 3 H s + 98 -0.568602 6 Li s 17 -0.426703 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.089519D-02 + MO Center= -7.9D-01, -1.7D+00, -7.4D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.576131 1 Li s 131 -3.240995 7 Li s + 73 -3.155189 5 Li s 53 -1.445729 4 H s + 33 -1.391001 2 H s 98 1.333618 6 Li s + 15 0.870876 1 Li px 17 0.870030 1 Li pz + 10 -0.849071 1 Li s 99 -0.651496 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.831902D-02 + MO Center= 5.9D-01, -1.8D+00, 5.4D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.534302 6 Li s 98 1.441622 6 Li s + 14 0.892911 1 Li s 69 0.699836 5 Li s + 127 0.688447 7 Li s 10 -0.635450 1 Li s + 73 -0.519096 5 Li s 12 -0.515124 1 Li py + 11 -0.487908 1 Li px 13 -0.470132 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.715744D-02 + MO Center= -1.7D+00, 9.1D-01, -1.7D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.745693 5 Li s 131 -4.758926 7 Li s + 69 -1.167073 5 Li s 127 1.170803 7 Li s + 15 -0.724806 1 Li px 17 0.718055 1 Li pz + 103 -0.706590 6 Li px 105 0.707560 6 Li pz + 76 0.565385 5 Li pz 134 0.567338 7 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.246018D-02 + MO Center= -6.7D-01, -5.9D-01, -7.3D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.840545 5 Li s 131 -1.752650 7 Li s + 103 -1.455990 6 Li px 105 1.458744 6 Li pz + 76 1.068008 5 Li pz 132 -1.056000 7 Li px + 74 0.935758 5 Li px 134 -0.930513 7 Li pz + 13 -0.820138 1 Li pz 11 0.797155 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.156571D-02 + MO Center= -1.2D+00, 5.5D-01, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.954467 7 Li s 73 2.921938 5 Li s + 102 -2.906829 6 Li s 10 -2.685262 1 Li s + 14 -2.627736 1 Li s 98 -1.243213 6 Li s + 132 1.137657 7 Li px 76 1.120709 5 Li pz + 134 -0.965909 7 Li pz 74 -0.956398 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.862355D-02 + MO Center= -8.4D-01, -1.9D+00, -8.1D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.507524 6 Li s 131 -2.832047 7 Li s + 73 -2.743850 5 Li s 14 1.908484 1 Li s + 15 -1.594612 1 Li px 17 -1.566960 1 Li pz + 98 -0.886657 6 Li s 74 0.670028 5 Li px + 134 0.657425 7 Li pz 69 0.521183 5 Li s + + Vector 26 Occ=0.000000D+00 E=-5.529647D-02 + MO Center= -7.1D-01, -2.5D+00, -8.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.379492 6 Li px 105 -1.312531 6 Li pz + 73 -1.058282 5 Li s 75 1.035773 5 Li py + 17 1.008344 1 Li pz 133 -0.997722 7 Li py + 15 -0.953151 1 Li px 127 0.951777 7 Li s + 69 -0.938670 5 Li s 131 0.912628 7 Li s + + Vector 27 Occ=0.000000D+00 E=-5.485800D-02 + MO Center= -1.7D-02, 1.3D-01, 4.2D-03, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.067608 6 Li s 14 -16.726247 1 Li s + 105 -4.110678 6 Li pz 103 -4.085539 6 Li px + 15 -3.717462 1 Li px 131 -3.677583 7 Li s + 73 -3.630864 5 Li s 17 -3.478873 1 Li pz + 98 2.953098 6 Li s 10 -2.843854 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.093389D-02 + MO Center= -1.9D-01, -1.8D+00, -2.2D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.377454 1 Li pz 15 6.096689 1 Li px + 73 -4.067512 5 Li s 131 3.973228 7 Li s + 103 -2.762281 6 Li px 105 2.630347 6 Li pz + 132 -1.767278 7 Li px 76 1.717132 5 Li pz + 133 -0.978942 7 Li py 75 0.963963 5 Li py + + Vector 29 Occ=0.000000D+00 E=-4.631526D-02 + MO Center= 1.1D-01, -1.8D+00, 7.2D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.903903 6 Li s 14 -6.538510 1 Li s + 73 -4.189705 5 Li s 131 -4.161274 7 Li s + 98 2.317155 6 Li s 103 -2.132457 6 Li px + 105 -2.079967 6 Li pz 76 -1.758712 5 Li pz + 132 -1.758602 7 Li px 104 -1.608261 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.321691D-02 + MO Center= -7.9D-01, -8.2D-01, -8.1D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.793692 1 Li s 131 -11.263597 7 Li s + 73 -10.971567 5 Li s 102 -10.133094 6 Li s + 16 5.436579 1 Li py 17 3.258915 1 Li pz + 15 3.176788 1 Li px 10 2.155693 1 Li s + 134 2.157643 7 Li pz 74 2.045387 5 Li px + + Vector 31 Occ=0.000000D+00 E=-3.970063D-02 + MO Center= -1.1D-01, -1.4D+00, -2.5D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.029643 1 Li s 131 -2.443030 7 Li s + 15 -2.262029 1 Li px 134 2.207710 7 Li pz + 73 -2.185673 5 Li s 74 2.154990 5 Li px + 17 -2.130683 1 Li pz 104 -1.938246 6 Li py + 98 1.673175 6 Li s 16 1.329792 1 Li py + + Vector 32 Occ=0.000000D+00 E=-3.520887D-02 + MO Center= -4.6D-01, -1.9D+00, -7.8D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.890499 1 Li s 73 -27.989417 5 Li s + 131 -12.139310 7 Li s 102 -11.380998 6 Li s + 15 8.161633 1 Li px 74 5.073127 5 Li px + 76 -4.446131 5 Li pz 10 4.200942 1 Li s + 132 -2.857230 7 Li px 134 2.388258 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.496211D-02 + MO Center= -7.2D-01, -1.8D+00, -1.4D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 59.552293 7 Li s 73 -50.964554 5 Li s + 17 -26.107415 1 Li pz 15 24.275575 1 Li px + 134 -10.620648 7 Li pz 14 -9.897033 1 Li s + 74 8.818492 5 Li px 132 6.032464 7 Li px + 133 -4.918270 7 Li py 76 -4.657789 5 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.321653D-02 + MO Center= 2.4D+00, -9.9D-01, -1.8D+00, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.894254 5 Li s 131 -17.227137 7 Li s + 14 -13.149899 1 Li s 17 11.283791 1 Li pz + 15 -10.919737 1 Li px 74 -7.314072 5 Li px + 76 5.602265 5 Li pz 102 -4.820774 6 Li s + 134 3.262656 7 Li pz 53 2.894149 4 H s + + Vector 35 Occ=0.000000D+00 E=-3.285899D-02 + MO Center= -2.5D+00, -1.2D+00, 1.6D+00, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 27.260337 7 Li s 14 -21.590232 1 Li s + 102 -13.476140 6 Li s 73 7.281215 5 Li s + 134 -6.043919 7 Li pz 132 5.143035 7 Li px + 15 4.869734 1 Li px 17 -3.430828 1 Li pz + 16 -2.792621 1 Li py 33 2.620287 2 H s + + Vector 36 Occ=0.000000D+00 E=-3.147013D-02 + MO Center= -5.5D-01, -1.1D+00, -6.2D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -21.915886 7 Li s 73 21.256961 5 Li s + 105 5.963401 6 Li pz 103 -5.881670 6 Li px + 132 -5.115894 7 Li px 76 5.003494 5 Li pz + 17 4.754201 1 Li pz 15 -4.540177 1 Li px + 75 -1.729601 5 Li py 133 1.690607 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.816652D-02 + MO Center= -2.6D-01, -2.5D-01, -2.1D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.749035 1 Li s 102 -45.845390 6 Li s + 103 7.801571 6 Li px 105 7.627528 6 Li pz + 17 7.511985 1 Li pz 15 7.187068 1 Li px + 10 -2.859368 1 Li s 43 -2.428755 3 H s + 150 2.014378 8 H s 131 -1.738742 7 Li s + + Vector 38 Occ=0.000000D+00 E=-2.434457D-02 + MO Center= 2.1D+00, -6.6D-01, 2.1D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -8.312807 6 Li s 14 7.885642 1 Li s + 10 4.653720 1 Li s 53 3.616763 4 H s + 131 -3.600164 7 Li s 33 3.502039 2 H s + 99 3.124252 6 Li px 101 3.128069 6 Li pz + 73 -3.046037 5 Li s 16 2.197494 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.247276D-02 + MO Center= -1.1D+00, -4.9D-02, -1.0D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.601662 1 Li s 73 -22.210214 5 Li s + 131 -21.439306 7 Li s 102 20.875905 6 Li s + 10 -5.513892 1 Li s 76 -4.982367 5 Li pz + 132 -4.772425 7 Li px 134 4.113101 7 Li pz + 74 4.081308 5 Li px 105 -3.661796 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.627376D-02 + MO Center= -3.1D-01, 3.3D-01, -2.1D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.019192 7 Li s 73 12.831850 5 Li s + 127 6.065478 7 Li s 69 -5.964374 5 Li s + 15 -5.193993 1 Li px 17 5.208459 1 Li pz + 13 -4.132330 1 Li pz 11 4.062280 1 Li px + 134 2.983952 7 Li pz 74 -2.905382 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.388655D-02 + MO Center= 9.4D-01, 1.5D+00, 9.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -14.979938 6 Li s 14 14.066138 1 Li s + 10 4.379746 1 Li s 98 -3.645412 6 Li s + 103 2.876801 6 Li px 105 2.852497 6 Li pz + 150 2.011041 8 H s 11 1.435002 1 Li px + 16 1.438014 1 Li py 13 1.392142 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.093757D-03 + MO Center= 2.0D-01, -5.9D-01, 1.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.888646 1 Li s 102 -10.735432 6 Li s + 73 -4.334241 5 Li s 131 -3.545534 7 Li s + 69 2.721767 5 Li s 127 2.556978 7 Li s + 15 2.501738 1 Li px 105 2.064446 6 Li pz + 103 1.960804 6 Li px 17 1.917544 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.743004D-03 + MO Center= 4.9D-01, -2.5D+00, 5.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.254993 6 Li s 73 -6.645753 5 Li s + 131 -5.980910 7 Li s 14 -3.451517 1 Li s + 33 3.405607 2 H s 98 -3.402986 6 Li s + 53 3.164741 4 H s 127 -3.024465 7 Li s + 69 -2.921350 5 Li s 103 -2.929900 6 Li px + + Vector 44 Occ=0.000000D+00 E= 7.494977D-03 + MO Center= -4.7D-01, -2.2D+00, -4.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.004785 7 Li s 73 17.959882 5 Li s + 17 10.957854 1 Li pz 15 -10.418558 1 Li px + 134 3.528743 7 Li pz 74 -3.350383 5 Li px + 33 -3.333497 2 H s 53 3.239084 4 H s + 13 -2.854548 1 Li pz 11 2.692841 1 Li px + + Vector 45 Occ=0.000000D+00 E= 1.007515D-02 + MO Center= -2.7D-01, 2.4D-01, -3.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.627176 6 Li s 14 -14.463683 1 Li s + 98 -6.523634 6 Li s 103 -3.369627 6 Li px + 105 -3.330521 6 Li pz 53 2.549244 4 H s + 33 2.399054 2 H s 15 -1.935066 1 Li px + 131 -1.590696 7 Li s 17 -1.436909 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.397716D-02 + MO Center= -1.0D+00, -2.6D+00, -1.0D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.882226 7 Li s 73 6.274944 5 Li s + 53 3.632651 4 H s 33 -3.571187 2 H s + 103 -2.287571 6 Li px 105 2.289798 6 Li pz + 69 -2.215868 5 Li s 127 2.185472 7 Li s + 132 -1.535199 7 Li px 76 1.426810 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.712092D-02 + MO Center= -3.2D-01, -7.4D-01, -3.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.962308 1 Li s 73 -12.512703 5 Li s + 131 -12.060099 7 Li s 102 -10.809081 6 Li s + 10 -5.416497 1 Li s 15 4.927382 1 Li px + 17 4.518420 1 Li pz 76 -3.041485 5 Li pz + 132 -3.036138 7 Li px 16 2.573437 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.898327D-02 + MO Center= -3.2D-01, -1.2D+00, -3.1D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.272568 5 Li s 131 -6.989802 7 Li s + 33 -6.210632 2 H s 53 6.140840 4 H s + 127 3.606590 7 Li s 69 -3.557279 5 Li s + 15 -2.166635 1 Li px 17 1.976645 1 Li pz + 76 1.424709 5 Li pz 132 -1.321843 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.516643D-02 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.549092 6 Li s 14 -19.233203 1 Li s + 98 -9.194778 6 Li s 10 7.201585 1 Li s + 131 -6.189436 7 Li s 73 -5.802840 5 Li s + 103 -4.718424 6 Li px 105 -4.601867 6 Li pz + 15 -3.753005 1 Li px 17 -3.542136 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.899019D-02 + MO Center= -2.4D-01, -9.1D-01, -3.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.646461 6 Li s 98 3.526046 6 Li s + 73 -1.954033 5 Li s 100 1.715187 6 Li py + 72 -1.482477 5 Li pz 128 -1.444405 7 Li px + 131 -1.418856 7 Li s 127 -1.254336 7 Li s + 69 -1.155154 5 Li s 71 -1.124851 5 Li py + + Vector 51 Occ=0.000000D+00 E= 2.949297D-02 + MO Center= -3.9D-01, -8.2D-01, -5.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.386426 7 Li s 73 5.219688 5 Li s + 17 3.665486 1 Li pz 15 -3.545447 1 Li px + 74 -2.206067 5 Li px 134 2.215952 7 Li pz + 101 1.822618 6 Li pz 99 -1.807233 6 Li px + 103 1.740462 6 Li px 105 -1.700628 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.079981D-02 + MO Center= -1.7D+00, -2.2D+00, -2.3D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.734921 1 Li s 131 -26.231354 7 Li s + 17 7.129319 1 Li pz 102 -6.146013 6 Li s + 134 4.839967 7 Li pz 10 -4.002350 1 Li s + 132 -3.809985 7 Li px 127 3.658117 7 Li s + 33 3.330294 2 H s 15 -2.979661 1 Li px + + Vector 53 Occ=0.000000D+00 E= 4.104596D-02 + MO Center= 1.7D-01, -1.1D+00, -1.3D+00, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.694538 5 Li s 131 -25.915665 7 Li s + 14 -13.306547 1 Li s 15 -12.789296 1 Li px + 17 11.361485 1 Li pz 74 -5.744077 5 Li px + 69 -5.108439 5 Li s 76 5.120359 5 Li pz + 53 -4.239736 4 H s 134 3.466037 7 Li pz + + Vector 54 Occ=0.000000D+00 E= 4.546171D-02 + MO Center= -1.2D+00, -7.9D-01, -1.2D+00, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.071758 1 Li s 131 -11.540906 7 Li s + 73 -11.442111 5 Li s 102 8.213451 6 Li s + 10 -6.502345 1 Li s 69 3.281735 5 Li s + 127 3.214996 7 Li s 16 3.171834 1 Li py + 98 -3.173506 6 Li s 12 -2.689340 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.481310D-02 + MO Center= 4.2D-03, -1.1D+00, 1.1D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.469573 4 H s 33 5.349143 2 H s + 127 -3.379951 7 Li s 69 3.069810 5 Li s + 131 1.943373 7 Li s 128 -1.640776 7 Li px + 72 1.552407 5 Li pz 32 -1.314398 2 H s + 52 1.312023 4 H s 132 1.187936 7 Li px + + Vector 56 Occ=0.000000D+00 E= 5.808925D-02 + MO Center= 2.5D-01, -1.7D+00, 1.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.582859 4 H s 33 9.086410 2 H s + 98 -7.353129 6 Li s 14 -6.446547 1 Li s + 10 4.723375 1 Li s 69 -4.259476 5 Li s + 127 -4.228474 7 Li s 131 3.802922 7 Li s + 73 3.478898 5 Li s 101 2.139635 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.114408D-02 + MO Center= -8.7D-01, -1.3D+00, -8.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.354332 7 Li s 73 9.257857 5 Li s + 69 -6.049150 5 Li s 127 5.945162 7 Li s + 13 -4.550559 1 Li pz 17 4.446893 1 Li pz + 15 -4.394830 1 Li px 11 4.343634 1 Li px + 130 -2.348096 7 Li pz 70 2.313843 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.643996D-02 + MO Center= -8.1D-01, -1.5D+00, -8.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.407241 4 H s 33 -7.320289 2 H s + 10 6.857077 1 Li s 102 -5.030872 6 Li s + 11 2.762447 1 Li px 13 2.493198 1 Li pz + 73 1.981945 5 Li s 127 1.971285 7 Li s + 69 1.613822 5 Li s 94 1.586159 6 Li s + + Vector 59 Occ=0.000000D+00 E= 8.330700D-02 + MO Center= 5.0D-01, 2.8D+00, 5.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.422528 6 Li s 14 -6.106937 1 Li s + 73 -4.501671 5 Li s 131 -4.243924 7 Li s + 150 -4.154110 8 H s 43 3.817131 3 H s + 103 -2.628892 6 Li px 105 -2.606215 6 Li pz + 149 2.381480 8 H s 42 -2.281269 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.347334D-02 + MO Center= 1.9D-01, 2.2D-01, 2.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.482076 1 Li s 102 -7.255667 6 Li s + 98 -4.581616 6 Li s 10 3.646246 1 Li s + 43 -2.681150 3 H s 150 2.573326 8 H s + 99 1.757717 6 Li px 101 1.737433 6 Li pz + 32 -1.549218 2 H s 52 -1.504532 4 H s + + Vector 61 Occ=0.000000D+00 E= 1.005837D-01 + MO Center= -3.8D-01, -1.0D+00, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.531531 4 H s 33 2.504306 2 H s + 73 1.201423 5 Li s 131 -1.118394 7 Li s + 52 0.880332 4 H s 32 -0.840584 2 H s + 13 -0.652246 1 Li pz 11 0.573940 1 Li px + 14 -0.567645 1 Li s 87 -0.488357 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.217654D-01 + MO Center= 2.4D-01, -1.3D+00, -9.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.551931 4 H s 131 -3.193360 7 Li s + 69 -2.753108 5 Li s 14 2.259301 1 Li s + 10 -2.052401 1 Li s 13 -2.052591 1 Li pz + 73 1.966128 5 Li s 17 1.788461 1 Li pz + 33 1.670605 2 H s 97 1.238739 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.222638D-01 + MO Center= -1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.829432 2 H s 73 -4.073674 5 Li s + 127 -3.442108 7 Li s 131 3.401721 7 Li s + 11 -2.412581 1 Li px 69 2.414267 5 Li s + 15 2.158335 1 Li px 17 -1.450602 1 Li pz + 13 1.443109 1 Li pz 14 1.423863 1 Li s + + Vector 64 Occ=0.000000D+00 E= 1.325954D-01 + MO Center= -1.9D-02, -1.4D+00, -1.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.094013 2 H s 53 -5.960429 4 H s + 131 1.196116 7 Li s 73 -1.135554 5 Li s + 95 1.036652 6 Li px 97 -1.036588 6 Li pz + 13 -0.983958 1 Li pz 123 -0.972083 7 Li s + 65 0.935649 5 Li s 124 -0.925023 7 Li px + + Vector 65 Occ=0.000000D+00 E= 1.384274D-01 + MO Center= -5.5D-01, -1.1D+00, -4.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.149552 1 Li s 53 1.969892 4 H s + 33 1.617398 2 H s 98 -1.578984 6 Li s + 102 -1.575155 6 Li s 69 -0.766230 5 Li s + 6 -0.711773 1 Li s 127 -0.711412 7 Li s + 7 -0.702030 1 Li px 9 -0.690481 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.549927D-01 + MO Center= -5.7D-01, -9.8D-01, -5.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.795385 6 Li s 53 -2.554971 4 H s + 33 -2.541791 2 H s 10 -2.339062 1 Li s + 84 -1.107588 5 Li dxy 145 -1.109276 7 Li dyz + 69 0.976105 5 Li s 127 0.978937 7 Li s + 14 0.863132 1 Li s 94 0.712654 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.779396D-01 + MO Center= -3.3D-01, -9.7D-01, -3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.658367 1 Li s 102 -4.209817 6 Li s + 10 -2.268267 1 Li s 98 1.941288 6 Li s + 53 -1.157821 4 H s 33 -1.101381 2 H s + 6 0.950283 1 Li s 142 0.810413 7 Li dxy + 17 0.800833 1 Li pz 87 0.800553 5 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.809077D-01 + MO Center= 1.3D-01, -1.2D+00, 6.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.244541 4 H s 33 1.161681 2 H s + 87 -0.971488 5 Li dyz 142 0.964369 7 Li dxy + 116 -0.929580 6 Li dyz 113 0.907530 6 Li dxy + 32 0.762724 2 H s 52 -0.762589 4 H s + 84 -0.541892 5 Li dxy 145 0.516253 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 2.052294D-01 + MO Center= -5.0D-03, -1.3D+00, -3.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.934064 5 Li s 127 -2.893985 7 Li s + 53 2.721925 4 H s 33 2.450335 2 H s + 10 2.136809 1 Li s 94 -1.476524 6 Li s + 72 -1.133837 5 Li pz 14 1.106295 1 Li s + 102 1.106678 6 Li s 128 -1.108366 7 Li px + + Vector 70 Occ=0.000000D+00 E= 2.213692D-01 + MO Center= 3.3D-01, -1.3D+00, 2.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.193276 1 Li s 98 -3.369678 6 Li s + 73 -2.832775 5 Li s 131 -2.814944 7 Li s + 69 1.378294 5 Li s 127 1.296497 7 Li s + 115 1.247707 6 Li dyy 99 0.836782 6 Li px + 72 0.813795 5 Li pz 101 0.809160 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.243016D-01 + MO Center= -3.1D-01, -1.5D+00, -7.8D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.004749 2 H s 53 9.324299 4 H s + 98 -8.976006 6 Li s 14 2.828905 1 Li s + 73 -2.714525 5 Li s 102 2.624646 6 Li s + 94 -2.570109 6 Li s 6 -2.556780 1 Li s + 99 1.905320 6 Li px 123 -1.901061 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.252940D-01 + MO Center= -4.1D-01, -1.3D+00, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.697125 4 H s 131 -3.565083 7 Li s + 73 2.868851 5 Li s 33 -2.199047 2 H s + 17 1.981031 1 Li pz 15 -1.919451 1 Li px + 98 -1.200876 6 Li s 7 -1.190956 1 Li px + 9 0.970544 1 Li pz 101 0.972093 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.430529D-01 + MO Center= -1.2D-01, -1.4D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.210299 4 H s 33 3.903625 2 H s + 52 -2.559587 4 H s 69 2.481019 5 Li s + 127 -2.441709 7 Li s 32 2.370898 2 H s + 68 1.357116 5 Li pz 97 -1.342530 6 Li pz + 124 -1.288017 7 Li px 65 1.257167 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.453891D-01 + MO Center= -7.1D-01, -1.3D+00, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.476469 4 H s 32 1.444469 2 H s + 24 0.998944 1 Li dxx 29 -1.002306 1 Li dzz + 69 -0.873450 5 Li s 131 0.872435 7 Li s + 127 0.860420 7 Li s 15 0.785540 1 Li px + 28 0.786082 1 Li dyz 17 -0.781265 1 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.614380D-01 + MO Center= -2.0D-01, -1.5D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.485020 1 Li s 102 -4.671468 6 Li s + 25 1.473587 1 Li dxy 28 1.441140 1 Li dyz + 32 1.409620 2 H s 113 1.384227 6 Li dxy + 116 1.384265 6 Li dyz 52 1.338094 4 H s + 6 -0.896153 1 Li s 131 -0.855668 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.849680D-01 + MO Center= 3.6D-01, -1.2D+00, 4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.676182 6 Li s 94 -5.550494 6 Li s + 97 3.899920 6 Li pz 52 3.844770 4 H s + 95 3.801649 6 Li px 32 3.689488 2 H s + 53 3.707112 4 H s 33 3.511169 2 H s + 14 -3.183459 1 Li s 123 -2.447490 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.929264D-01 + MO Center= -4.1D-01, -1.2D+00, -3.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.474125 1 Li s 102 -10.835888 6 Li s + 10 -6.475267 1 Li s 6 -4.483003 1 Li s + 7 -4.043164 1 Li px 9 -3.962349 1 Li pz + 73 -3.308409 5 Li s 97 -3.085174 6 Li pz + 98 3.027991 6 Li s 94 2.885713 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.038040D-01 + MO Center= -2.5D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.408318 4 H s 33 7.019739 2 H s + 52 -5.940685 4 H s 32 5.817530 2 H s + 131 5.257983 7 Li s 73 -4.652328 5 Li s + 95 3.503218 6 Li px 97 -3.344412 6 Li pz + 127 -3.227424 7 Li s 124 -3.207081 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.141423D-01 + MO Center= -7.6D-01, -1.1D+00, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.808739 5 Li s 131 -3.771894 7 Li s + 17 1.821179 1 Li pz 15 -1.791203 1 Li px + 69 -1.684879 5 Li s 127 1.622645 7 Li s + 9 -1.508313 1 Li pz 7 1.466912 1 Li px + 28 -1.367085 1 Li dyz 25 1.334517 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.406633D-01 + MO Center= -7.3D-01, -1.3D+00, -7.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.492790 1 Li s 131 -5.748755 7 Li s + 73 -5.624943 5 Li s 10 -4.408413 1 Li s + 102 3.752819 6 Li s 65 3.075560 5 Li s + 123 3.081330 7 Li s 69 2.801010 5 Li s + 127 2.771233 7 Li s 26 2.510127 1 Li dxz + + Vector 81 Occ=0.000000D+00 E= 3.441718D-01 + MO Center= 3.5D-01, 2.7D+00, 3.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.489858 1 Li s 102 -6.518529 6 Li s + 53 -2.853184 4 H s 33 -2.781577 2 H s + 98 2.333342 6 Li s 95 -1.653239 6 Li px + 97 -1.649467 6 Li pz 42 -1.474751 3 H s + 149 -1.391400 8 H s 6 -1.347240 1 Li s + + Vector 82 Occ=0.000000D+00 E= 3.611687D-01 + MO Center= -6.3D-01, -6.5D-01, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.187087 2 H s 53 2.152745 4 H s + 123 1.635488 7 Li s 65 1.607047 5 Li s + 102 1.371875 6 Li s 6 1.350750 1 Li s + 98 -0.901160 6 Li s 52 -0.858193 4 H s + 27 -0.807925 1 Li dyy 141 -0.805544 7 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.815291D-01 + MO Center= -1.4D+00, -9.7D-01, 1.0D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.832997 7 Li s 73 -6.394080 5 Li s + 14 -5.518910 1 Li s 17 -3.660831 1 Li pz + 123 -3.121374 7 Li s 53 2.965545 4 H s + 15 2.936025 1 Li px 33 -2.216283 2 H s + 65 1.865537 5 Li s 141 1.835747 7 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.821797D-01 + MO Center= 1.0D+00, -1.2D+00, -1.4D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.198386 5 Li s 14 -7.532361 1 Li s + 65 -2.735518 5 Li s 15 -2.675607 1 Li px + 94 2.613741 6 Li s 131 -2.432241 7 Li s + 33 2.305715 2 H s 98 1.936087 6 Li s + 17 1.914181 1 Li pz 112 -1.676818 6 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.888815D-01 + MO Center= 2.3D-01, -1.1D+00, -3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.580676 2 H s 73 2.130035 5 Li s + 53 -2.043527 4 H s 131 -1.945119 7 Li s + 17 0.906573 1 Li pz 141 -0.732192 7 Li dxx + 88 0.703795 5 Li dzz 112 -0.675780 6 Li dxx + 66 -0.666583 5 Li px 15 -0.660390 1 Li px + + Vector 86 Occ=0.000000D+00 E= 3.903783D-01 + MO Center= -4.9D-01, -1.2D+00, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.805894 1 Li s 102 -3.861268 6 Li s + 53 2.390693 4 H s 33 1.528766 2 H s + 15 1.255315 1 Li px 126 -1.184639 7 Li pz + 73 -1.123233 5 Li s 66 -1.098377 5 Li px + 10 -0.912269 1 Li s 94 0.905643 6 Li s + + Vector 87 Occ=0.000000D+00 E= 3.936786D-01 + MO Center= 4.1D-01, 3.2D-01, 4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.087710 6 Li s 94 -1.434700 6 Li s + 98 -1.110980 6 Li s 131 -1.026605 7 Li s + 96 0.982886 6 Li py 73 -0.962695 5 Li s + 115 0.834143 6 Li dyy 92 -0.780268 6 Li py + 149 0.694549 8 H s 117 0.689705 6 Li dzz + + Vector 88 Occ=0.000000D+00 E= 4.017196D-01 + MO Center= -6.2D-01, -7.8D-01, -5.8D-04, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.151533 6 Li pz 52 1.017958 4 H s + 125 0.899278 7 Li py 32 -0.790938 2 H s + 33 0.757513 2 H s 121 -0.750954 7 Li py + 66 0.670037 5 Li px 129 -0.668101 7 Li py + 126 -0.653042 7 Li pz 67 -0.618727 5 Li py + + Vector 89 Occ=0.000000D+00 E= 4.023689D-01 + MO Center= 3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.596259 4 H s 33 2.273200 2 H s + 26 2.110752 1 Li dxz 6 1.935182 1 Li s + 14 -1.914183 1 Li s 95 1.866290 6 Li px + 9 1.681815 1 Li pz 114 -1.609004 6 Li dxz + 7 1.592305 1 Li px 97 1.588966 6 Li pz + + Vector 90 Occ=0.000000D+00 E= 4.196677D-01 + MO Center= -4.0D-01, -1.2D+00, -8.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.315064 2 H s 33 2.322953 2 H s + 53 -2.323949 4 H s 52 -2.126929 4 H s + 131 2.130586 7 Li s 95 2.119871 6 Li px + 73 -1.710571 5 Li s 97 -1.668355 6 Li pz + 66 -1.486100 5 Li px 126 1.443786 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.212435D-01 + MO Center= -5.3D-02, -1.4D+00, 2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.885093 1 Li dxz 102 -2.786164 6 Li s + 97 2.533967 6 Li pz 114 -2.072863 6 Li dxz + 7 2.058764 1 Li px 95 1.971700 6 Li px + 117 -1.945260 6 Li dzz 9 1.817557 1 Li pz + 6 1.791474 1 Li s 73 1.780803 5 Li s + + Vector 92 Occ=0.000000D+00 E= 4.425766D-01 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.217048 1 Li s 8 -1.882167 1 Li py + 53 -1.340426 4 H s 26 1.326272 1 Li dxz + 33 -1.279996 2 H s 4 1.224428 1 Li py + 12 1.185590 1 Li py 102 -1.146793 6 Li s + 73 -1.052319 5 Li s 131 -1.022588 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.639952D-01 + MO Center= 6.1D-01, 4.0D+00, 6.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.689873 7 Li s 73 1.662398 5 Li s + 17 0.542942 1 Li pz 15 -0.532377 1 Li px + 127 -0.486917 7 Li s 69 0.463922 5 Li s + 154 -0.405720 8 H px 156 0.405353 8 H pz + 47 -0.399977 3 H px 49 0.399403 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.670252D-01 + MO Center= -6.6D-01, -1.4D+00, -4.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.736709 4 H s 33 5.369256 2 H s + 52 4.227208 4 H s 32 3.952526 2 H s + 98 -3.434663 6 Li s 124 -3.008603 7 Li px + 68 -2.894734 5 Li pz 26 -2.864867 1 Li dxz + 141 -2.565791 7 Li dxx 88 -2.431121 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.758453D-01 + MO Center= -9.8D-01, -1.5D+00, -3.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.941164 2 H s 9 -4.745862 1 Li pz + 52 -4.046042 4 H s 7 3.298514 1 Li px + 131 2.899715 7 Li s 73 -2.672279 5 Li s + 13 2.358146 1 Li pz 29 -2.104733 1 Li dzz + 11 -1.945687 1 Li px 127 -1.903889 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.770045D-01 + MO Center= -2.2D-01, -9.6D-01, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.743182 4 H s 24 -4.183962 1 Li dxx + 7 -4.057060 1 Li px 29 -3.583380 1 Li dzz + 98 -3.289118 6 Li s 53 2.741153 4 H s + 32 2.495746 2 H s 6 2.288917 1 Li s + 9 -2.142873 1 Li pz 33 2.119090 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.992965D-01 + MO Center= 3.8D-01, 2.8D+00, 3.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.965655 6 Li s 102 -2.710865 6 Li s + 53 -2.640618 4 H s 33 -2.610362 2 H s + 24 -1.942571 1 Li dxx 29 -1.940797 1 Li dzz + 95 -1.629647 6 Li px 97 -1.635998 6 Li pz + 9 -1.505624 1 Li pz 7 -1.492222 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.128171D-01 + MO Center= 1.5D-02, -1.2D+00, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.752266 5 Li s 123 -2.618120 7 Li s + 9 -2.465770 1 Li pz 7 2.386608 1 Li px + 88 -2.292168 5 Li dzz 68 -2.141338 5 Li pz + 141 2.030346 7 Li dxx 83 -1.924390 5 Li dxx + 124 1.823579 7 Li px 95 1.772100 6 Li px + + Vector 99 Occ=0.000000D+00 E= 5.241522D-01 + MO Center= 1.4D-01, -8.5D-01, 2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.100474 2 H s 95 2.979461 6 Li px + 112 -2.975545 6 Li dxx 52 2.943508 4 H s + 117 -2.874802 6 Li dzz 97 2.803458 6 Li pz + 14 2.331562 1 Li s 26 2.326739 1 Li dxz + 123 -2.213030 7 Li s 65 -2.084597 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.325812D-01 + MO Center= 6.0D-01, 3.7D+00, 6.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.626201 6 Li s 14 -5.528584 1 Li s + 149 3.708945 8 H s 42 -3.636438 3 H s + 150 -3.224074 8 H s 43 3.076330 3 H s + 73 -1.522827 5 Li s 131 -1.492926 7 Li s + 95 1.273159 6 Li px 103 -1.272512 6 Li px + + Vector 101 Occ=0.000000D+00 E= 5.753590D-01 + MO Center= -2.6D-01, -1.6D+00, 8.5D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.595473 2 H s 52 -5.165486 4 H s + 97 -1.806851 6 Li pz 95 1.682346 6 Li px + 123 -1.681351 7 Li s 65 1.626641 5 Li s + 124 -1.607119 7 Li px 33 -1.569045 2 H s + 68 1.377360 5 Li pz 9 1.333814 1 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.858602D-01 + MO Center= 1.8D-01, -1.6D+00, -2.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.678787 4 H s 94 -4.086493 6 Li s + 32 3.452804 2 H s 6 -3.378856 1 Li s + 98 2.927272 6 Li s 53 -2.866458 4 H s + 102 -2.847318 6 Li s 33 -2.754981 2 H s + 24 2.308458 1 Li dxx 29 2.310364 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.976457D-01 + MO Center= 1.3D-01, -1.3D+00, -1.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.213610 4 H s 32 2.971690 2 H s + 131 -1.923303 7 Li s 73 1.871238 5 Li s + 65 1.295790 5 Li s 123 -1.207019 7 Li s + 127 1.184898 7 Li s 69 -1.114299 5 Li s + 97 -0.992030 6 Li pz 95 0.890110 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.259129D-01 + MO Center= -1.3D-02, -1.3D+00, 1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.882526 2 H s 94 -2.815066 6 Li s + 52 2.512239 4 H s 14 -1.835290 1 Li s + 95 1.246890 6 Li px 123 -1.177698 7 Li s + 124 -1.116928 7 Li px 65 -1.081284 5 Li s + 68 -1.083457 5 Li pz 97 1.083538 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.737459D-01 + MO Center= -4.0D-01, -1.5D+00, -3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.538836 4 H s 32 3.339819 2 H s + 9 -2.042808 1 Li pz 7 1.917172 1 Li px + 29 -1.501981 1 Li dzz 24 1.393696 1 Li dxx + 97 -1.197800 6 Li pz 95 1.011083 6 Li px + 53 -0.891780 4 H s 39 -0.887293 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.069673D-01 + MO Center= 2.0D-01, -1.3D+00, 1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.020871 7 Li s 65 -0.868443 5 Li s + 112 -0.871472 6 Li dxx 117 0.820497 6 Li dzz + 59 -0.791404 4 H pz 37 0.756986 2 H px + 97 -0.711398 6 Li pz 69 -0.630105 5 Li s + 127 0.578730 7 Li s 95 0.565434 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.213947D-01 + MO Center= -2.0D-01, -1.2D+00, -1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.490765 1 Li s 32 -2.189881 2 H s + 102 2.170182 6 Li s 52 -2.155474 4 H s + 33 2.046444 2 H s 53 1.952539 4 H s + 98 -1.897116 6 Li s 14 -1.197918 1 Li s + 7 1.148144 1 Li px 9 1.052146 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.249775D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.025977 6 Li s 41 -0.742493 3 H s + 148 -0.740045 8 H s 47 0.652085 3 H px + 49 0.652468 3 H pz 154 -0.651706 8 H px + 156 -0.651980 8 H pz 42 0.618459 3 H s + 149 0.601010 8 H s 73 -0.513146 5 Li s + + Vector 109 Occ=0.000000D+00 E= 8.473674D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848966 3 H px 49 -0.847279 3 H pz + 154 -0.845885 8 H px 156 0.843976 8 H pz + 69 -0.187319 5 Li s 127 0.178921 7 Li s + 72 -0.064422 5 Li pz 99 0.061967 6 Li px + 33 0.060074 2 H s 101 -0.058826 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.507774D-01 + MO Center= 6.4D-01, 4.1D+00, 6.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.185650 8 H py 48 1.174987 3 H py + 98 -1.170271 6 Li s 10 0.625464 1 Li s + 53 0.519581 4 H s 33 0.501711 2 H s + 14 -0.480783 1 Li s 32 -0.423825 2 H s + 52 -0.401582 4 H s 102 0.359505 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.857298D-01 + MO Center= -9.5D-02, -1.3D+00, -8.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.523898 7 Li s 53 -1.422280 4 H s + 94 -1.413070 6 Li s 65 1.372757 5 Li s + 33 -1.339939 2 H s 115 1.015712 6 Li dyy + 6 -1.001011 1 Li s 69 0.954040 5 Li s + 127 0.919897 7 Li s 59 0.651427 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117509D+00 + MO Center= -2.7D-01, -8.8D-01, -8.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.720962 5 Li dxy 79 -0.664228 5 Li dxz + 137 0.589455 7 Li dxz 77 -0.581053 5 Li dxx + 139 -0.581237 7 Li dyz 81 0.507743 5 Li dyz + 140 0.502460 7 Li dzz 65 0.474415 5 Li s + 136 -0.435964 7 Li dxy 33 -0.361617 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.125005D+00 + MO Center= -6.5D-01, -9.7D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.529189 1 Li s 6 1.503804 1 Li s + 102 1.358874 6 Li s 94 -1.004154 6 Li s + 98 -0.783611 6 Li s 79 -0.664693 5 Li dxz + 10 0.638105 1 Li s 137 -0.638302 7 Li dxz + 139 0.624025 7 Li dyz 140 -0.562509 7 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.126799D+00 + MO Center= -2.9D-01, -8.4D-01, -1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.110048 5 Li dxy 53 1.027791 4 H s + 79 -0.862053 5 Li dxz 137 0.854884 7 Li dxz + 139 0.838717 7 Li dyz 33 -0.791104 2 H s + 131 -0.724195 7 Li s 73 0.564894 5 Li s + 85 0.550961 5 Li dxz 143 -0.547017 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130807D+00 + MO Center= -1.0D+00, -8.6D-01, -2.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.626270 1 Li s 139 -1.265135 7 Li dyz + 98 -1.081316 6 Li s 78 -1.038705 5 Li dxy + 94 -0.955157 6 Li s 33 0.940617 2 H s + 53 0.894739 4 H s 73 -0.802761 5 Li s + 6 -0.762930 1 Li s 131 -0.728150 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.143319D+00 + MO Center= 6.4D-01, -1.4D+00, 5.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.708425 6 Li s 53 -1.409469 4 H s + 33 -1.270509 2 H s 102 -1.275702 6 Li s + 110 -1.233821 6 Li dyz 6 1.194550 1 Li s + 107 -1.183990 6 Li dxy 10 1.057057 1 Li s + 131 0.927292 7 Li s 73 0.886641 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.147019D+00 + MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.219019 1 Li s 94 -3.045018 6 Li s + 65 -2.270956 5 Li s 123 -2.169300 7 Li s + 14 -2.056018 1 Li s 102 1.764807 6 Li s + 98 -1.647231 6 Li s 53 1.445220 4 H s + 115 1.234129 6 Li dyy 33 1.186397 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.152399D+00 + MO Center= -2.8D-02, -1.1D+00, -2.0D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.091489 1 Li s 6 -2.748200 1 Li s + 10 -1.636005 1 Li s 94 -1.598278 6 Li s + 131 -1.372455 7 Li s 73 -1.301623 5 Li s + 27 0.923826 1 Li dyy 115 0.830967 6 Li dyy + 112 0.779526 6 Li dxx 26 0.731700 1 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.160884D+00 + MO Center= -3.0D-01, -1.1D+00, 3.1D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.598623 7 Li s 65 -2.285247 5 Li s + 33 -2.101865 2 H s 53 1.937476 4 H s + 32 -1.228733 2 H s 52 1.234304 4 H s + 146 -0.967799 7 Li dzz 135 -0.874757 7 Li dxx + 83 0.851923 5 Li dxx 69 -0.822919 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.168823D+00 + MO Center= 5.0D-01, -1.3D+00, 4.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.549261 4 H s 33 -2.230259 2 H s + 32 -1.828785 2 H s 52 1.796256 4 H s + 107 -1.181402 6 Li dxy 110 1.072110 6 Li dyz + 95 -0.965427 6 Li px 97 0.922896 6 Li pz + 69 -0.906769 5 Li s 127 0.844384 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.170713D+00 + MO Center= 1.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.969659 7 Li s 65 1.727741 5 Li s + 33 -1.684408 2 H s 98 1.691351 6 Li s + 108 1.386877 6 Li dxz 53 -1.205629 4 H s + 114 -1.108452 6 Li dxz 6 0.998010 1 Li s + 94 0.937991 6 Li s 10 -0.868131 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177967D+00 + MO Center= -1.6D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.439076 5 Li s 123 -1.157042 7 Li s + 131 1.143933 7 Li s 73 -1.107304 5 Li s + 69 0.780763 5 Li s 86 -0.764914 5 Li dyy + 107 0.701669 6 Li dxy 127 -0.691089 7 Li s + 144 0.683744 7 Li dyy 110 -0.669396 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.187187D+00 + MO Center= -4.2D-01, -1.0D+00, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.606339 6 Li s 6 -1.355942 1 Li s + 53 -1.314008 4 H s 33 -1.275522 2 H s + 94 0.993118 6 Li s 81 0.904942 5 Li dyz + 136 0.836674 7 Li dxy 102 -0.827083 6 Li s + 10 0.684238 1 Li s 97 -0.661877 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.189586D+00 + MO Center= -5.3D-01, -9.3D-01, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.760449 5 Li s 123 -1.642199 7 Li s + 73 -1.340149 5 Li s 131 1.345556 7 Li s + 69 1.053545 5 Li s 127 -0.983407 7 Li s + 52 -0.858813 4 H s 32 0.832016 2 H s + 81 0.774952 5 Li dyz 136 -0.770848 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.199340D+00 + MO Center= -9.6D-01, -1.5D+00, -9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.773374 1 Li s 94 -2.710187 6 Li s + 14 -1.474596 1 Li s 27 -1.480179 1 Li dyy + 10 1.347378 1 Li s 33 -1.297268 2 H s + 53 -1.286853 4 H s 112 1.200704 6 Li dxx + 117 1.184891 6 Li dzz 123 1.144941 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.215238D+00 + MO Center= -7.8D-01, -1.5D+00, -7.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.981218 6 Li s 6 -2.903851 1 Li s + 115 -1.726257 6 Li dyy 10 -1.616179 1 Li s + 117 -1.472090 6 Li dzz 112 -1.452051 6 Li dxx + 98 1.284532 6 Li s 27 1.218123 1 Li dyy + 26 -1.174713 1 Li dxz 123 -1.171735 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244231D+00 + MO Center= -9.6D-01, -1.6D+00, -9.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.462123 7 Li s 65 -1.308594 5 Li s + 22 1.255009 1 Li dyz 19 -1.170881 1 Li dxy + 131 -1.086400 7 Li s 28 -1.070668 1 Li dyz + 73 1.042595 5 Li s 25 1.020570 1 Li dxy + 9 -0.882221 1 Li pz 7 0.875015 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.301514D+00 + MO Center= -8.6D-01, -1.5D+00, -9.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.435602 5 Li s 131 -1.305457 7 Li s + 18 -0.829552 1 Li dxx 15 -0.774980 1 Li px + 17 0.759557 1 Li pz 19 -0.757570 1 Li dxy + 22 0.758018 1 Li dyz 23 0.741902 1 Li dzz + 52 0.725237 4 H s 65 -0.709656 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.311920D+00 + MO Center= -8.4D-01, -1.5D+00, -7.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.207791 1 Li s 123 2.968688 7 Li s + 65 2.916307 5 Li s 94 -2.915368 6 Li s + 6 -2.120275 1 Li s 131 -1.450669 7 Li s + 26 1.389956 1 Li dxz 73 -1.332159 5 Li s + 20 -1.232578 1 Li dxz 27 1.216621 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.338475D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.534879 3 H s 148 -6.532200 8 H s + 47 2.857568 3 H px 49 2.862462 3 H pz + 154 2.858791 8 H px 156 2.863646 8 H pz + 102 -1.818795 6 Li s 14 1.403769 1 Li s + 149 -1.057906 8 H s 42 1.049579 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.394947D+00 + MO Center= -2.9D-01, -1.3D+00, -2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.475702 5 Li s 123 5.365945 7 Li s + 83 -2.029411 5 Li dxx 146 -1.998194 7 Li dzz + 86 -1.974517 5 Li dyy 144 -1.938758 7 Li dyy + 88 -1.755698 5 Li dzz 141 -1.720940 7 Li dxx + 98 -1.446048 6 Li s 82 -1.370915 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.438480D+00 + MO Center= -1.1D-01, -1.2D+00, -9.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.511569 7 Li s 65 9.453328 5 Li s + 146 3.395256 7 Li dzz 83 -3.368106 5 Li dxx + 88 -3.203258 5 Li dzz 141 3.218804 7 Li dxx + 144 3.204569 7 Li dyy 86 -3.182491 5 Li dyy + 135 1.946213 7 Li dxx 82 -1.927005 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.492723D+00 + MO Center= -4.2D-01, -1.1D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.894561 7 Li s 65 11.751352 5 Li s + 94 8.736637 6 Li s 6 8.596794 1 Li s + 141 -4.329737 7 Li dxx 88 -4.287985 5 Li dzz + 144 -3.961040 7 Li dyy 146 -3.944722 7 Li dzz + 86 -3.919792 5 Li dyy 83 -3.895562 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.512518D+00 + MO Center= -3.8D-01, -9.8D-01, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.953686 5 Li s 123 -12.687725 7 Li s + 88 -4.499676 5 Li dzz 141 4.400582 7 Li dxx + 83 -4.270642 5 Li dxx 146 4.191031 7 Li dzz + 86 -4.104086 5 Li dyy 144 4.016139 7 Li dyy + 80 -2.345894 5 Li dyy 138 2.294022 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.526323D+00 + MO Center= 3.6D-01, -1.3D+00, 3.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.191942 6 Li s 123 -8.033413 7 Li s + 65 -7.951999 5 Li s 6 6.493623 1 Li s + 112 -6.388110 6 Li dxx 117 -6.412311 6 Li dzz + 115 -5.825464 6 Li dyy 109 -3.388080 6 Li dyy + 90 -3.165625 6 Li s 106 -2.850910 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.605320D+00 + MO Center= -6.7D-01, -1.6D+00, -6.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.978026 1 Li s 94 -8.897524 6 Li s + 24 -7.528819 1 Li dxx 29 -7.531086 1 Li dzz + 27 -6.537774 1 Li dyy 21 -3.880016 1 Li dyy + 112 3.745399 6 Li dxx 117 3.730848 6 Li dzz + 2 -3.632453 1 Li s 18 -3.274682 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240296D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.961467 6 Li s 14 1.822452 1 Li s + 41 1.437725 3 H s 148 1.407685 8 H s + 40 -1.125589 3 H s 147 -1.118279 8 H s + 42 -1.022478 3 H s 149 -1.016432 8 H s + 98 0.568944 6 Li s 43 0.468970 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.365708D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.704644 3 H s 148 -3.716157 8 H s + 102 3.582009 6 Li s 14 -2.340996 1 Li s + 149 2.020808 8 H s 42 -2.003228 3 H s + 150 -1.490077 8 H s 43 1.446654 3 H s + 147 1.103117 8 H s 40 -1.095204 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.390491D+00 + MO Center= -4.2D-02, -1.5D+00, 9.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.809252 2 H s 52 3.655055 4 H s + 31 -2.137360 2 H s 51 -2.027814 4 H s + 30 1.208096 2 H s 50 1.144373 4 H s + 33 -0.866671 2 H s 124 -0.854542 7 Li px + 68 -0.818570 5 Li pz 53 -0.749883 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.421248D+00 + MO Center= 9.8D-02, -1.5D+00, -1.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.044971 4 H s 32 3.777584 2 H s + 51 2.132994 4 H s 31 -2.012657 2 H s + 50 -1.204504 4 H s 30 1.139537 2 H s + 97 -1.061514 6 Li pz 95 0.954412 6 Li px + 68 0.860725 5 Li pz 124 -0.804633 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.231233D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.553265 3 H s 148 0.550718 8 H s + 102 -0.534962 6 Li s 44 0.521698 3 H px + 46 0.522574 3 H pz 151 -0.521099 8 H px + 153 -0.521996 8 H pz 47 -0.387848 3 H px + 49 -0.388507 3 H pz 154 0.387992 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.539700D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.843485 7 Li s 73 0.826752 5 Li s + 151 0.592607 8 H px 44 0.589280 3 H px + 153 -0.591407 8 H pz 46 -0.588166 3 H pz + 47 -0.283831 3 H px 154 -0.285145 8 H px + 49 0.283328 3 H pz 156 0.284560 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558317D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.041396 6 Li s 45 -0.839248 3 H py + 152 -0.833287 8 H py 53 -0.756146 4 H s + 33 -0.743380 2 H s 48 0.412525 3 H py + 155 0.409995 8 H py 94 0.321741 6 Li s + 99 -0.276854 6 Li px 101 -0.273721 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.708491D+00 + MO Center= 6.6D-02, -1.5D+00, -6.8D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.884174 4 H py 35 0.854486 2 H py + 32 -0.705665 2 H s 52 0.699854 4 H s + 58 0.567011 4 H py 38 -0.548827 2 H py + 73 -0.311179 5 Li s 53 0.296170 4 H s + 131 0.295739 7 Li s 33 -0.272407 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.738861D+00 + MO Center= -6.7D-03, -1.4D+00, 7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.892808 2 H py 55 -0.861976 4 H py + 32 0.851049 2 H s 52 0.816639 4 H s + 38 0.594876 2 H py 58 0.573529 4 H py + 53 0.569858 4 H s 33 0.561262 2 H s + 14 -0.429947 1 Li s 6 -0.420258 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825830D+00 + MO Center= -1.0D-01, -1.5D+00, 8.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.539518 1 Li s 36 -0.864391 2 H pz + 54 -0.794977 4 H px 10 -0.651804 1 Li s + 39 0.651203 2 H pz 9 0.608399 1 Li pz + 57 0.598717 4 H px 7 0.559064 1 Li px + 32 -0.557333 2 H s 102 0.491762 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.842361D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644743 3 H px 46 -0.643192 3 H pz + 151 -0.641339 8 H px 153 0.639845 8 H pz + 47 -0.468088 3 H px 49 0.466951 3 H pz + 154 0.466006 8 H px 156 -0.464930 8 H pz + 69 0.050263 5 Li s 127 -0.048121 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.844190D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910643 8 H py 45 0.903556 3 H py + 155 0.663056 8 H py 48 -0.658340 3 H py + 98 0.298550 6 Li s 10 -0.217804 1 Li s + 6 -0.160771 1 Li s 94 0.088880 6 Li s + 150 -0.076016 8 H s 43 0.073133 3 H s + + Vector 149 Occ=0.000000D+00 E= 3.846875D+00 + MO Center= 1.1D-01, -1.5D+00, -6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.934554 4 H px 52 -0.926806 4 H s + 32 0.884266 2 H s 36 0.860195 2 H pz + 7 0.736947 1 Li px 57 0.724609 4 H px + 9 -0.701789 1 Li pz 39 -0.667339 2 H pz + 73 -0.489265 5 Li s 131 0.485283 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.977698D+00 + MO Center= 2.6D-02, -1.5D+00, -1.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.131077 5 Li s 123 -1.053655 7 Li s + 56 -0.908965 4 H pz 34 0.896918 2 H px + 59 0.817003 4 H pz 37 -0.804632 2 H px + 73 -0.331024 5 Li s 131 0.332153 7 Li s + 86 -0.322640 5 Li dyy 97 0.313269 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.987006D+00 + MO Center= 7.1D-02, -1.5D+00, 7.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.498493 6 Li s 65 -1.169232 5 Li s + 123 -1.119300 7 Li s 34 0.809863 2 H px + 56 0.805717 4 H pz 37 -0.730986 2 H px + 59 -0.724221 4 H pz 115 -0.710661 6 Li dyy + 6 0.547797 1 Li s 112 -0.536946 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.311473D+00 + MO Center= -2.1D-01, -1.1D+00, -8.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.017306 6 Li s 123 2.964822 7 Li s + 65 2.840592 5 Li s 6 -1.443078 1 Li s + 89 -0.931248 6 Li s 118 -0.886713 7 Li s + 60 -0.844066 5 Li s 144 -0.753353 7 Li dyy + 115 -0.747636 6 Li dyy 146 -0.740580 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335638D+00 + MO Center= -6.0D-01, -8.6D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.379819 5 Li s 123 -3.295620 7 Li s + 60 -1.147692 5 Li s 118 1.126127 7 Li s + 131 -1.113933 7 Li s 73 1.102635 5 Li s + 61 0.899074 5 Li s 119 -0.884261 7 Li s + 83 -0.869476 5 Li dxx 86 -0.871104 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.367411D+00 + MO Center= -6.7D-01, -1.4D+00, -6.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.129107 1 Li s 123 1.617860 7 Li s + 65 1.588898 5 Li s 1 -1.193346 1 Li s + 2 0.988360 1 Li s 102 -0.978248 6 Li s + 94 -0.946303 6 Li s 14 0.822609 1 Li s + 27 -0.787061 1 Li dyy 24 -0.748534 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.423751D+00 + MO Center= 9.4D-02, -1.5D+00, 5.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.965295 1 Li s 94 2.757964 6 Li s + 89 -1.148190 6 Li s 90 0.993398 6 Li s + 1 -0.949817 1 Li s 24 -0.782425 1 Li dxx + 27 -0.785119 1 Li dyy 29 -0.781856 1 Li dzz + 2 0.723069 1 Li s 111 -0.724270 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.035976D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640619 3 H s 148 -1.639060 8 H s + 102 -1.153425 6 Li s 47 0.939304 3 H px + 49 0.940906 3 H pz 154 0.939304 8 H px + 156 0.940889 8 H pz 44 -0.825289 3 H px + 46 -0.826692 3 H pz 151 -0.825363 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782160D+00 + MO Center= 1.6D+00, -8.3D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586882 5 Li s 61 0.437473 5 Li s + 65 0.074783 5 Li s 73 -0.052913 5 Li s + 88 -0.034968 5 Li dzz 83 -0.033169 5 Li dxx + 86 -0.031890 5 Li dyy 53 0.026577 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781603D+00 + MO Center= -3.0D+00, -8.5D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586867 7 Li s 119 0.437511 7 Li s + 123 0.074154 7 Li s 131 -0.053352 7 Li s + 141 -0.034726 7 Li dxx 146 -0.033081 7 Li dzz + 144 -0.031672 7 Li dyy 33 0.025210 2 H s + + Vector 3 Occ=1.000000D+00 E=-1.771859D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587244 6 Li s 90 0.435136 6 Li s + 94 0.080504 6 Li s 117 -0.041958 6 Li dzz + 112 -0.041637 6 Li dxx 115 -0.035912 6 Li dyy + 102 -0.031685 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751919D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587369 1 Li s 2 0.433386 1 Li s + 6 0.097548 1 Li s 14 -0.050257 1 Li s + 24 -0.046902 1 Li dxx 29 -0.046942 1 Li dzz + 27 -0.040385 1 Li dyy 10 0.029843 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.422602D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247254 3 H s 148 0.247095 8 H s + 42 0.187091 3 H s 149 0.187740 8 H s + 40 0.182032 3 H s 147 0.182012 8 H s + 102 0.069265 6 Li s 98 0.044514 6 Li s + 14 -0.037773 1 Li s 53 -0.031381 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.902744D-01 + MO Center= -8.9D-04, -1.4D+00, 6.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.314706 4 H s 32 0.311742 2 H s + 6 0.173520 1 Li s 94 0.173645 6 Li s + 31 0.168603 2 H s 51 0.168159 4 H s + 30 0.115519 2 H s 50 0.115291 4 H s + 98 0.099132 6 Li s 123 0.096908 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.631759D-01 + MO Center= 2.7D-03, -1.4D+00, 4.1D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.348383 4 H s 32 0.344632 2 H s + 31 0.187915 2 H s 51 -0.187830 4 H s + 123 0.139194 7 Li s 65 -0.136787 5 Li s + 30 0.124541 2 H s 50 -0.124577 4 H s + 119 -0.057277 7 Li s 61 0.055905 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.581914D-01 + MO Center= -1.1D+00, -5.7D-01, -7.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.478476 7 Li s 69 0.447520 5 Li s + 123 0.428141 7 Li s 65 0.401685 5 Li s + 102 -0.235913 6 Li s 33 -0.211648 2 H s + 53 -0.195756 4 H s 124 -0.181436 7 Li px + 68 -0.170296 5 Li pz 131 0.139371 7 Li s + + Vector 9 Occ=0.000000D+00 E=-1.550968D-01 + MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.614739 5 Li s 131 -0.606110 7 Li s + 69 0.452652 5 Li s 65 0.429167 5 Li s + 127 -0.426058 7 Li s 123 -0.402269 7 Li s + 53 -0.252135 4 H s 33 0.238049 2 H s + 17 0.234065 1 Li pz 15 -0.227771 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.463267D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.758529 6 Li s 102 0.401943 6 Li s + 14 -0.348994 1 Li s 94 0.291256 6 Li s + 10 -0.248709 1 Li s 6 -0.183009 1 Li s + 33 -0.140047 2 H s 53 -0.137714 4 H s + 95 0.134587 6 Li px 97 0.133486 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.277402D-01 + MO Center= -6.1D-01, -2.4D+00, -6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.864091 1 Li s 10 0.696170 1 Li s + 102 -0.339650 6 Li s 33 -0.245242 2 H s + 53 -0.235641 4 H s 131 -0.222284 7 Li s + 73 -0.215017 5 Li s 100 -0.212530 6 Li py + 98 0.165706 6 Li s 6 0.154165 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.203013D-01 + MO Center= -6.7D-01, -7.1D-01, -6.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.601576 1 Li s 10 0.495690 1 Li s + 131 -0.317271 7 Li s 73 -0.310419 5 Li s + 100 0.229805 6 Li py 53 -0.203276 4 H s + 33 -0.202085 2 H s 130 -0.179190 7 Li pz + 70 -0.173780 5 Li px 6 0.169565 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.088077D-01 + MO Center= 2.6D-02, -9.0D-01, 1.9D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.770591 5 Li s 131 -0.770364 7 Li s + 33 0.658317 2 H s 53 -0.651010 4 H s + 101 -0.404618 6 Li pz 99 0.394721 6 Li px + 17 0.362023 1 Li pz 15 -0.360217 1 Li px + 128 -0.238241 7 Li px 72 0.226429 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.028032D-01 + MO Center= -4.4D-01, -1.3D+00, -4.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.451722 7 Li py 71 0.442851 5 Li py + 101 0.213641 6 Li pz 99 -0.207103 6 Li px + 130 0.172627 7 Li pz 70 -0.170020 5 Li px + 67 0.153454 5 Li py 125 -0.152645 7 Li py + 103 -0.116793 6 Li px 123 -0.116459 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.304180D-02 + MO Center= 5.4D-01, -6.9D-01, 4.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.529326 6 Li s 14 -2.163878 1 Li s + 100 0.813524 6 Li py 43 -0.731082 3 H s + 150 0.644446 8 H s 12 -0.417273 1 Li py + 103 -0.401296 6 Li px 105 -0.397487 6 Li pz + 104 0.350080 6 Li py 15 -0.340136 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.803954D-02 + MO Center= 2.9D-02, -9.1D-01, -1.0D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.569663 6 Li s 53 -1.059951 4 H s + 33 -1.027457 2 H s 14 -0.768151 1 Li s + 128 0.507627 7 Li px 72 0.504911 5 Li pz + 69 0.476932 5 Li s 127 0.471786 7 Li s + 101 -0.428976 6 Li pz 99 -0.416134 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.585520D-02 + MO Center= 4.0D-01, -1.2D+00, 3.5D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.728658 5 Li s 131 -1.564426 7 Li s + 33 1.293803 2 H s 53 -1.279921 4 H s + 99 0.842744 6 Li px 101 -0.819165 6 Li pz + 130 0.486067 7 Li pz 70 -0.456830 5 Li px + 76 0.424846 5 Li pz 134 0.410248 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.485409D-02 + MO Center= 5.5D-02, -8.7D-01, 9.9D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.807845 6 Li s 131 -2.443010 7 Li s + 73 -2.169188 5 Li s 14 0.912397 1 Li s + 150 0.880347 8 H s 43 -0.822358 3 H s + 12 -0.754253 1 Li py 127 -0.648113 7 Li s + 132 -0.645687 7 Li px 104 0.631527 6 Li py + + Vector 19 Occ=0.000000D+00 E=-6.837662D-02 + MO Center= -6.9D-02, -5.3D-01, -9.1D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.966087 6 Li s 10 -1.026235 1 Li s + 14 -0.983192 1 Li s 105 -0.524826 6 Li pz + 103 -0.521051 6 Li px 129 -0.450434 7 Li py + 12 0.443291 1 Li py 71 -0.445187 5 Li py + 104 0.405881 6 Li py 130 -0.361429 7 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.734776D-02 + MO Center= 1.0D+00, -6.7D-01, 1.0D+00, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.648020 1 Li s 102 -8.513424 6 Li s + 15 1.533504 1 Li px 17 1.525880 1 Li pz + 150 -1.136563 8 H s 53 -1.127436 4 H s + 33 -1.109935 2 H s 43 1.095376 3 H s + 103 1.019181 6 Li px 105 1.000629 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.302464D-02 + MO Center= -2.1D-01, 5.6D-01, -1.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.549740 6 Li s 131 -3.563659 7 Li s + 73 -3.451976 5 Li s 98 2.552634 6 Li s + 53 -1.619749 4 H s 33 -1.588558 2 H s + 43 -1.339839 3 H s 150 0.945373 8 H s + 99 -0.912149 6 Li px 103 -0.912158 6 Li px + + Vector 22 Occ=0.000000D+00 E=-5.756420D-02 + MO Center= 6.1D-01, -2.2D-01, 6.3D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.552635 7 Li s 73 4.496445 5 Li s + 103 -1.690530 6 Li px 105 1.693261 6 Li pz + 132 -1.448204 7 Li px 76 1.439563 5 Li pz + 101 1.275077 6 Li pz 99 -1.245065 6 Li px + 72 0.800208 5 Li pz 128 -0.803833 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.327221D-02 + MO Center= 3.4D-02, -1.4D+00, -5.7D-02, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.835324 6 Li s 14 -4.484855 1 Li s + 10 -1.929815 1 Li s 103 -1.322433 6 Li px + 105 -1.300964 6 Li pz 73 -1.130587 5 Li s + 131 -1.028401 7 Li s 150 0.611051 8 H s + 98 0.491006 6 Li s 101 -0.480111 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-5.151215D-02 + MO Center= 1.1D+00, -6.7D-01, 1.2D+00, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.551054 6 Li s 14 12.664294 1 Li s + 98 -3.416105 6 Li s 10 2.760121 1 Li s + 103 2.736299 6 Li px 105 2.680193 6 Li pz + 15 2.138936 1 Li px 17 2.121758 1 Li pz + 43 1.563798 3 H s 150 -1.563824 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.858229D-02 + MO Center= -1.4D+00, 6.0D-02, -1.4D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.425365 7 Li s 73 2.290575 5 Li s + 132 -1.251167 7 Li px 76 1.207612 5 Li pz + 127 -1.082310 7 Li s 69 1.070900 5 Li s + 105 0.915231 6 Li pz 128 -0.893927 7 Li px + 72 0.883147 5 Li pz 103 -0.857125 6 Li px + + Vector 26 Occ=0.000000D+00 E=-4.713143D-02 + MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.288186 1 Li s 102 -3.866112 6 Li s + 10 3.029575 1 Li s 131 -2.913768 7 Li s + 73 -2.869551 5 Li s 16 1.259837 1 Li py + 15 1.219226 1 Li px 17 1.135668 1 Li pz + 134 1.121597 7 Li pz 74 1.080766 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.458479D-02 + MO Center= -7.4D-01, -2.2D+00, -7.8D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.811033 5 Li s 131 -3.804353 7 Li s + 103 -1.458648 6 Li px 105 1.420722 6 Li pz + 133 0.968938 7 Li py 75 -0.937425 5 Li py + 127 -0.816147 7 Li s 69 0.805630 5 Li s + 76 0.546930 5 Li pz 132 -0.541726 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.230700D-02 + MO Center= 5.1D-01, -1.3D+00, 4.4D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.022222 5 Li s 131 -4.026556 7 Li s + 103 -2.047968 6 Li px 105 2.005235 6 Li pz + 76 1.480723 5 Li pz 132 -1.478398 7 Li px + 17 -0.778881 1 Li pz 134 0.685362 7 Li pz + 15 0.676185 1 Li px 74 -0.674367 5 Li px + + Vector 29 Occ=0.000000D+00 E=-3.638737D-02 + MO Center= -1.3D+00, -1.3D+00, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.386353 1 Li s 131 -11.189825 7 Li s + 73 -11.126966 5 Li s 102 9.110614 6 Li s + 16 4.047963 1 Li py 76 -2.619238 5 Li pz + 132 -2.614841 7 Li px 98 2.099197 6 Li s + 134 1.492477 7 Li pz 74 1.441104 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.598878D-02 + MO Center= 6.1D-01, -1.1D+00, 4.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.609558 1 Li s 102 -12.248695 6 Li s + 131 -4.276518 7 Li s 73 -4.035230 5 Li s + 103 2.334724 6 Li px 105 2.292202 6 Li pz + 104 2.214507 6 Li py 17 2.085398 1 Li pz + 15 2.012824 1 Li px 10 1.899603 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.166669D-02 + MO Center= 3.7D-02, -1.6D+00, 4.2D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.646716 1 Li s 131 -14.013943 7 Li s + 73 -13.480457 5 Li s 102 -7.703829 6 Li s + 10 5.097175 1 Li s 17 4.372969 1 Li pz + 15 4.263805 1 Li px 132 -3.499166 7 Li px + 76 -3.455981 5 Li pz 98 -2.820540 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.004705D-02 + MO Center= -1.5D+00, -1.2D+00, -1.8D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -5.254637 5 Li s 14 4.816426 1 Li s + 102 3.676930 6 Li s 131 -2.977019 7 Li s + 76 -2.571057 5 Li pz 132 -2.257526 7 Li px + 15 2.171465 1 Li px 127 1.533946 7 Li s + 10 -1.471484 1 Li s 69 1.400848 5 Li s + + Vector 33 Occ=0.000000D+00 E=-2.660389D-02 + MO Center= -1.4D+00, -1.3D+00, -1.1D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -57.090540 7 Li s 73 55.569048 5 Li s + 17 24.243158 1 Li pz 15 -24.013626 1 Li px + 134 9.922229 7 Li pz 74 -9.540496 5 Li px + 132 -6.965792 7 Li px 76 6.764180 5 Li pz + 75 -4.838149 5 Li py 133 4.838494 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.524462D-02 + MO Center= 8.7D-01, -1.7D+00, 4.2D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 13.811586 7 Li s 73 -10.794404 5 Li s + 105 -5.124739 6 Li pz 103 4.557851 6 Li px + 14 -4.365285 1 Li s 17 -3.233238 1 Li pz + 15 2.753858 1 Li px 132 2.550996 7 Li px + 76 -2.151445 5 Li pz 53 1.886272 4 H s + + Vector 35 Occ=0.000000D+00 E=-2.490666D-02 + MO Center= 2.6D-01, -4.2D-01, 3.5D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.309066 1 Li s 73 -18.058002 5 Li s + 131 -14.340796 7 Li s 102 -5.536922 6 Li s + 74 4.468161 5 Li px 134 4.442595 7 Li pz + 98 3.251106 6 Li s 76 -3.092867 5 Li pz + 132 -2.227706 7 Li px 33 -2.193511 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.324075D-02 + MO Center= -9.3D-01, -1.0D+00, -5.1D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 49.809232 6 Li s 14 -39.765439 1 Li s + 17 -9.399617 1 Li pz 103 -8.841317 6 Li px + 73 -7.944965 5 Li s 105 -7.647276 6 Li pz + 15 -5.534856 1 Li px 131 -2.505705 7 Li s + 150 -2.244420 8 H s 43 2.155795 3 H s + + Vector 37 Occ=0.000000D+00 E=-2.282696D-02 + MO Center= -1.5D+00, -1.1D+00, -1.8D+00, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.005364 1 Li px 131 9.065244 7 Li s + 102 -8.083872 6 Li s 73 -7.826428 5 Li s + 17 -7.687309 1 Li pz 14 6.894018 1 Li s + 105 4.599780 6 Li pz 74 2.924788 5 Li px + 134 -2.919401 7 Li pz 53 2.737989 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.066803D-02 + MO Center= 9.7D-01, -7.5D-01, 9.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.753516 1 Li s 131 -14.739629 7 Li s + 73 -14.537857 5 Li s 98 -8.222768 6 Li s + 10 4.899170 1 Li s 16 4.137773 1 Li py + 134 3.527769 7 Li pz 74 3.460447 5 Li px + 101 2.767693 6 Li pz 99 2.752124 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.524812D-02 + MO Center= -9.7D-01, 1.8D-01, -9.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.651564 1 Li s 73 -20.613383 5 Li s + 131 -19.604233 7 Li s 102 14.429403 6 Li s + 10 -4.702178 1 Li s 16 4.356167 1 Li py + 76 -4.338782 5 Li pz 74 4.199791 5 Li px + 134 4.124340 7 Li pz 132 -4.098393 7 Li px + + Vector 40 Occ=0.000000D+00 E=-1.308552D-02 + MO Center= -2.4D-01, 2.1D-01, 7.8D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.071312 7 Li s 73 17.646327 5 Li s + 15 -8.155452 1 Li px 17 8.136469 1 Li pz + 127 5.858165 7 Li s 69 -5.768559 5 Li s + 11 4.286699 1 Li px 13 -4.227566 1 Li pz + 134 4.170465 7 Li pz 74 -3.965947 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.207631D-02 + MO Center= -4.3D-01, 5.8D-02, -5.6D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.956726 1 Li s 98 -4.783309 6 Li s + 102 -4.134521 6 Li s 131 3.696017 7 Li s + 73 2.677845 5 Li s 14 -2.580613 1 Li s + 13 2.247284 1 Li pz 17 -2.057771 1 Li pz + 150 1.957001 8 H s 11 1.905527 1 Li px + + Vector 42 Occ=0.000000D+00 E=-2.757442D-03 + MO Center= -2.8D-01, -1.8D+00, -2.2D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.198476 1 Li s 102 -3.810257 6 Li s + 131 -1.671598 7 Li s 73 -1.608775 5 Li s + 33 0.836983 2 H s 15 0.826130 1 Li px + 103 0.829167 6 Li px 100 0.824337 6 Li py + 105 0.804982 6 Li pz 17 0.798248 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 2.960912D-03 + MO Center= 8.8D-01, -3.7D-01, 9.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.364582 1 Li s 102 -25.084362 6 Li s + 105 4.377708 6 Li pz 103 4.344444 6 Li px + 127 3.690302 7 Li s 69 3.454992 5 Li s + 98 3.120042 6 Li s 17 3.089165 1 Li pz + 33 -3.014390 2 H s 131 -2.841583 7 Li s + + Vector 44 Occ=0.000000D+00 E= 7.341972D-03 + MO Center= -4.3D-01, -2.6D+00, -2.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -27.865386 7 Li s 73 27.134701 5 Li s + 15 -13.049215 1 Li px 17 12.844007 1 Li pz + 33 -6.321720 2 H s 53 6.267045 4 H s + 134 4.464247 7 Li pz 74 -4.328575 5 Li px + 69 -4.161434 5 Li s 127 3.866700 7 Li s + + Vector 45 Occ=0.000000D+00 E= 8.697670D-03 + MO Center= -7.3D-01, -3.6D-01, -1.3D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.480969 1 Li s 102 -8.023592 6 Li s + 10 -2.842261 1 Li s 17 2.790635 1 Li pz + 98 -1.991918 6 Li s 73 1.827796 5 Li s + 72 1.813529 5 Li pz 128 1.745677 7 Li px + 15 1.632406 1 Li px 53 1.560398 4 H s + + Vector 46 Occ=0.000000D+00 E= 9.197408D-03 + MO Center= -1.4D+00, -2.7D+00, -1.1D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 4.739573 1 Li pz 15 -4.081796 1 Li px + 73 3.318046 5 Li s 131 -3.308438 7 Li s + 103 2.328330 6 Li px 105 -1.878837 6 Li pz + 14 1.488298 1 Li s 102 -1.487331 6 Li s + 69 1.352566 5 Li s 13 -1.246000 1 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.495371D-02 + MO Center= -6.6D-01, -1.1D-01, -7.4D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.872228 7 Li s 73 12.777560 5 Li s + 15 -3.952602 1 Li px 17 3.932457 1 Li pz + 53 2.572125 4 H s 33 -2.531792 2 H s + 134 2.208833 7 Li pz 74 -2.181345 5 Li px + 132 -2.074917 7 Li px 76 2.055823 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.827036D-02 + MO Center= 6.4D-01, -1.5D+00, 6.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.122265 6 Li s 73 -19.626688 5 Li s + 131 -19.416129 7 Li s 14 16.309116 1 Li s + 98 -6.808589 6 Li s 76 -4.834941 5 Li pz + 132 -4.765313 7 Li px 103 -3.092638 6 Li px + 105 -3.034306 6 Li pz 16 2.691506 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.347525D-02 + MO Center= -7.9D-01, -9.0D-01, -8.4D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.667914 1 Li s 102 -33.802008 6 Li s + 98 6.571152 6 Li s 15 6.537125 1 Li px + 17 6.138633 1 Li pz 10 -5.968242 1 Li s + 103 5.776130 6 Li px 105 5.736015 6 Li pz + 73 -4.680520 5 Li s 131 -4.312509 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.742416D-02 + MO Center= -2.5D-01, -1.2D+00, -3.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.200979 1 Li s 73 -6.539148 5 Li s + 131 -6.150631 7 Li s 98 2.872164 6 Li s + 102 2.574981 6 Li s 100 1.760516 6 Li py + 74 1.436599 5 Li px 72 -1.410967 5 Li pz + 134 1.387818 7 Li pz 128 -1.369902 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.045122D-02 + MO Center= -2.1D-01, -9.6D-01, -3.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.845939 6 Li px 105 -2.794997 6 Li pz + 73 -2.202398 5 Li s 69 2.178698 5 Li s + 127 -2.169731 7 Li s 131 2.137330 7 Li s + 101 1.990062 6 Li pz 99 -1.946929 6 Li px + 72 1.886772 5 Li pz 128 -1.869765 7 Li px + + Vector 52 Occ=0.000000D+00 E= 3.121553D-02 + MO Center= -7.0D-01, -1.3D+00, -4.7D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -38.623005 7 Li s 73 37.446016 5 Li s + 17 15.615712 1 Li pz 15 -15.035162 1 Li px + 134 6.049218 7 Li pz 74 -5.704003 5 Li px + 33 5.611516 2 H s 53 -5.165795 4 H s + 132 -4.750387 7 Li px 76 4.694820 5 Li pz + + Vector 53 Occ=0.000000D+00 E= 3.501140D-02 + MO Center= -3.5D-01, -2.4D+00, -5.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.377696 1 Li s 73 -12.019093 5 Li s + 102 -10.939175 6 Li s 131 -9.093667 7 Li s + 53 4.126608 4 H s 33 3.454526 2 H s + 98 -3.317717 6 Li s 15 3.103980 1 Li px + 74 2.579977 5 Li px 10 -2.417718 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.935489D-02 + MO Center= -9.8D-01, -1.1D+00, -1.1D+00, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.639819 1 Li s 73 -13.378220 5 Li s + 131 -13.336878 7 Li s 10 -9.367663 1 Li s + 69 5.036148 5 Li s 127 4.899950 7 Li s + 53 -4.801415 4 H s 33 -4.398918 2 H s + 74 3.121689 5 Li px 134 3.136828 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.399659D-02 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.386118 6 Li s 53 -6.968872 4 H s + 33 -6.794759 2 H s 14 -6.736460 1 Li s + 73 5.389439 5 Li s 131 5.028392 7 Li s + 102 -4.228424 6 Li s 99 -2.302761 6 Li px + 101 -2.256016 6 Li pz 16 -2.198838 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.304298D-02 + MO Center= -9.9D-02, -8.6D-01, -9.1D-03, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.380623 4 H s 33 5.191435 2 H s + 127 -4.725391 7 Li s 131 4.653073 7 Li s + 69 4.499592 5 Li s 73 -3.939072 5 Li s + 128 -1.713549 7 Li px 72 1.662169 5 Li pz + 130 1.480396 7 Li pz 134 -1.400736 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.401074D-02 + MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.249133 4 H s 33 -7.170667 2 H s + 10 6.634267 1 Li s 14 -3.699948 1 Li s + 13 2.265390 1 Li pz 11 2.183168 1 Li px + 94 1.803914 6 Li s 131 1.619049 7 Li s + 69 1.534162 5 Li s 127 1.473279 7 Li s + + Vector 58 Occ=0.000000D+00 E= 8.284493D-02 + MO Center= -3.3D-01, -1.1D+00, -6.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.795046 7 Li s 102 -5.822289 6 Li s + 69 5.442465 5 Li s 73 -5.083876 5 Li s + 13 4.180910 1 Li pz 15 3.862422 1 Li px + 127 -3.645959 7 Li s 11 -3.393833 1 Li px + 17 -3.240271 1 Li pz 70 -1.986055 5 Li px + + Vector 59 Occ=0.000000D+00 E= 8.339872D-02 + MO Center= 8.0D-02, 1.4D+00, 3.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.841333 6 Li s 73 -7.502666 5 Li s + 14 -4.822844 1 Li s 53 4.126973 4 H s + 33 4.032411 2 H s 127 -4.044624 7 Li s + 150 -3.533963 8 H s 43 3.211533 3 H s + 105 -2.613214 6 Li pz 103 -2.596168 6 Li px + + Vector 60 Occ=0.000000D+00 E= 9.098155D-02 + MO Center= 1.3D-01, 8.4D-01, 1.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.489733 1 Li s 102 -9.382673 6 Li s + 98 -4.797566 6 Li s 10 3.372791 1 Li s + 43 -3.207302 3 H s 150 3.108832 8 H s + 15 1.731572 1 Li px 33 1.733945 2 H s + 101 1.678926 6 Li pz 42 1.669476 3 H s + + Vector 61 Occ=0.000000D+00 E= 1.012253D-01 + MO Center= -4.0D-01, -1.0D+00, -4.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.437828 4 H s 33 3.279836 2 H s + 32 -0.664764 2 H s 127 -0.664654 7 Li s + 52 0.640680 4 H s 69 0.622440 5 Li s + 87 -0.580437 5 Li dyz 142 0.572097 7 Li dxy + 13 -0.550381 1 Li pz 11 0.540763 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.208173D-01 + MO Center= -5.7D-01, -1.1D+00, -8.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.728404 4 H s 69 -3.654878 5 Li s + 131 -3.592496 7 Li s 127 3.528004 7 Li s + 73 3.296130 5 Li s 33 -2.498040 2 H s + 13 -2.480766 1 Li pz 11 2.125782 1 Li px + 17 1.684287 1 Li pz 15 -1.566231 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.226440D-01 + MO Center= -3.7D-01, -1.3D+00, -2.6D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.177851 2 H s 10 3.954107 1 Li s + 53 -3.626864 4 H s 11 1.511686 1 Li px + 94 1.405219 6 Li s 102 -1.140832 6 Li s + 73 0.999844 5 Li s 95 -0.935895 6 Li px + 13 0.922849 1 Li pz 97 -0.835280 6 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.326040D-01 + MO Center= -1.7D+00, -1.2D+00, 1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.849694 4 H s 33 -2.772174 2 H s + 98 -1.379134 6 Li s 13 1.289362 1 Li pz + 10 1.128193 1 Li s 127 -1.073298 7 Li s + 101 1.034392 6 Li pz 144 1.001654 7 Li dyy + 11 -0.966571 1 Li px 95 -0.928829 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.328256D-01 + MO Center= 1.1D+00, -1.2D+00, -1.8D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.379036 2 H s 53 -1.929777 4 H s + 98 -1.469003 6 Li s 10 1.244301 1 Li s + 69 -1.132548 5 Li s 102 -1.097811 6 Li s + 11 1.049160 1 Li px 99 1.019388 6 Li px + 86 0.986014 5 Li dyy 97 -0.878370 6 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.460904D-01 + MO Center= -6.2D-01, -9.5D-01, -6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.389817 2 H s 53 3.331048 4 H s + 98 -3.250145 6 Li s 10 1.930760 1 Li s + 84 1.142693 5 Li dxy 145 1.138192 7 Li dyz + 127 -1.082975 7 Li s 69 -1.044916 5 Li s + 94 -0.897331 6 Li s 6 -0.773452 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.711293D-01 + MO Center= -3.4D-01, -9.5D-01, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.864434 6 Li s 14 -2.926191 1 Li s + 10 2.198518 1 Li s 98 -1.978648 6 Li s + 87 -0.848160 5 Li dyz 142 -0.848987 7 Li dxy + 13 0.764406 1 Li pz 11 0.760539 1 Li px + 103 -0.736361 6 Li px 105 -0.722800 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.763248D-01 + MO Center= 9.1D-02, -1.3D+00, 7.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.542633 4 H s 33 1.501398 2 H s + 32 1.129176 2 H s 52 -1.112835 4 H s + 131 1.077873 7 Li s 142 1.045503 7 Li dxy + 87 -1.030166 5 Li dyz 73 -1.012817 5 Li s + 116 -0.943177 6 Li dyz 113 0.918463 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.039845D-01 + MO Center= -4.2D-02, -1.2D+00, -7.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.824809 5 Li s 127 2.761180 7 Li s + 10 -2.427986 1 Li s 98 -1.396513 6 Li s + 53 -1.275483 4 H s 72 1.154673 5 Li pz + 128 1.119145 7 Li px 33 -1.023191 2 H s + 85 -0.975229 5 Li dxz 114 -0.973150 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.219578D-01 + MO Center= -1.8D-01, -1.2D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.516954 1 Li s 53 -3.354100 4 H s + 33 -3.316706 2 H s 131 -2.092693 7 Li s + 69 1.975975 5 Li s 73 -1.938573 5 Li s + 127 1.939234 7 Li s 6 1.206129 1 Li s + 115 0.986952 6 Li dyy 72 0.839788 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.244164D-01 + MO Center= 4.1D-02, -1.6D+00, 2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.801048 2 H s 98 -9.067376 6 Li s + 53 7.761385 4 H s 14 4.342825 1 Li s + 73 -3.726874 5 Li s 94 -2.516932 6 Li s + 6 -2.159216 1 Li s 32 2.070773 2 H s + 99 2.048437 6 Li px 123 -1.998270 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.252797D-01 + MO Center= -2.8D-01, -1.5D+00, -5.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.592489 4 H s 131 -4.524820 7 Li s + 73 2.983939 5 Li s 98 -2.577189 6 Li s + 17 2.200273 1 Li pz 15 -2.008517 1 Li px + 52 1.795470 4 H s 7 -1.546306 1 Li px + 33 -1.553905 2 H s 97 1.412639 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.423832D-01 + MO Center= 2.5D-02, -1.1D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.910237 4 H s 33 3.736855 2 H s + 69 3.188577 5 Li s 127 -3.132586 7 Li s + 52 -1.869976 4 H s 131 1.830548 7 Li s + 32 1.766624 2 H s 73 -1.675002 5 Li s + 68 1.244209 5 Li pz 72 1.242492 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.560219D-01 + MO Center= -1.0D+00, -1.5D+00, -9.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.722682 2 H s 52 -1.727820 4 H s + 24 1.377083 1 Li dxx 29 -1.381064 1 Li dzz + 53 -1.184998 4 H s 33 0.936666 2 H s + 28 0.729245 1 Li dyz 25 -0.655338 1 Li dxy + 9 -0.632649 1 Li pz 7 0.609224 1 Li px + + Vector 75 Occ=0.000000D+00 E= 2.603300D-01 + MO Center= -3.1D-01, -1.4D+00, -3.3D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.771850 1 Li s 102 -4.041455 6 Li s + 25 1.517309 1 Li dxy 28 1.468284 1 Li dyz + 113 1.359119 6 Li dxy 116 1.341362 6 Li dyz + 53 -1.095650 4 H s 33 -1.029090 2 H s + 32 0.862380 2 H s 52 0.835117 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.751684D-01 + MO Center= 2.0D-01, -1.2D+00, 3.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.082745 6 Li s 94 -5.358509 6 Li s + 32 4.071462 2 H s 52 4.001803 4 H s + 33 3.934626 2 H s 53 3.893570 4 H s + 95 3.727158 6 Li px 97 3.709909 6 Li pz + 14 -3.537394 1 Li s 123 -2.821375 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.912385D-01 + MO Center= -4.1D-01, -1.2D+00, -1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.871484 1 Li s 102 -11.575922 6 Li s + 10 -5.791578 1 Li s 6 -4.390593 1 Li s + 7 -4.061435 1 Li px 9 -4.018463 1 Li pz + 33 3.784448 2 H s 73 -3.671550 5 Li s + 97 -3.663398 6 Li pz 32 3.081529 2 H s + + Vector 78 Occ=0.000000D+00 E= 2.946894D-01 + MO Center= -3.1D-01, -1.4D+00, -4.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.202511 4 H s 131 -7.010233 7 Li s + 52 6.007969 4 H s 33 -5.817374 2 H s + 73 5.516306 5 Li s 32 -5.100477 2 H s + 14 3.706680 1 Li s 95 -3.656422 6 Li px + 68 -3.279488 5 Li pz 65 -3.066196 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.199382D-01 + MO Center= -7.1D-01, -1.1D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.599104 5 Li s 131 -4.604930 7 Li s + 17 2.145898 1 Li pz 15 -2.118049 1 Li px + 69 -1.996096 5 Li s 127 1.947450 7 Li s + 9 -1.374719 1 Li pz 28 -1.349074 1 Li dyz + 7 1.334066 1 Li px 25 1.323934 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.334267D-01 + MO Center= -6.5D-01, -8.9D-01, -7.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.485651 1 Li s 73 -6.445588 5 Li s + 131 -6.289984 7 Li s 102 5.129750 6 Li s + 10 -3.633513 1 Li s 65 2.867922 5 Li s + 123 2.763897 7 Li s 26 2.083423 1 Li dxz + 69 1.742730 5 Li s 127 1.598729 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.407137D-01 + MO Center= 2.2D-01, 2.1D+00, 2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.732874 1 Li s 102 -5.028810 6 Li s + 98 2.359026 6 Li s 53 -2.337545 4 H s + 33 -2.186137 2 H s 131 -1.706690 7 Li s + 73 -1.630352 5 Li s 6 -1.565360 1 Li s + 97 -1.438828 6 Li pz 95 -1.405571 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.533996D-01 + MO Center= -2.1D-01, -7.8D-01, -2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.053399 1 Li s 10 3.012586 1 Li s + 53 2.284346 4 H s 33 2.163826 2 H s + 131 2.059119 7 Li s 6 1.940309 1 Li s + 73 1.765446 5 Li s 127 -1.456778 7 Li s + 69 -1.393427 5 Li s 98 -1.315966 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.593053D-01 + MO Center= -2.6D-01, -6.8D-01, -3.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.886896 5 Li s 131 -11.758149 7 Li s + 17 4.410687 1 Li pz 15 -4.369432 1 Li px + 53 -4.337160 4 H s 33 4.260645 2 H s + 52 -2.323620 4 H s 32 2.291887 2 H s + 65 -2.263494 5 Li s 123 2.198668 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.672252D-01 + MO Center= -3.4D-01, -1.0D+00, -9.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.236590 5 Li py 125 -1.032967 7 Li py + 63 -0.907572 5 Li py 14 -0.871062 1 Li s + 71 -0.871392 5 Li py 127 -0.810054 7 Li s + 129 0.791170 7 Li py 121 0.780736 7 Li py + 11 -0.567426 1 Li px 13 0.491185 1 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.682634D-01 + MO Center= -6.3D-01, -3.6D-01, -4.6D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.195793 1 Li s 102 -3.574817 6 Li s + 53 -2.773391 4 H s 33 -2.595864 2 H s + 131 -2.515455 7 Li s 73 -2.177543 5 Li s + 117 1.272646 6 Li dzz 112 1.235883 6 Li dxx + 69 1.228680 5 Li s 6 -1.206080 1 Li s + + Vector 86 Occ=0.000000D+00 E= 3.757599D-01 + MO Center= -4.8D-01, -8.6D-01, -4.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.791614 1 Li s 131 -2.907834 7 Li s + 73 -2.727080 5 Li s 98 -2.546031 6 Li s + 94 -2.103914 6 Li s 33 1.955438 2 H s + 53 1.936690 4 H s 10 1.123118 1 Li s + 32 0.984381 2 H s 52 0.978978 4 H s + + Vector 87 Occ=0.000000D+00 E= 3.861328D-01 + MO Center= -3.4D-01, -9.7D-01, -2.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.792455 6 Li s 73 -3.238109 5 Li s + 131 -3.176413 7 Li s 94 -2.490228 6 Li s + 14 1.974562 1 Li s 115 1.896342 6 Li dyy + 117 1.884000 6 Li dzz 53 -1.850235 4 H s + 98 -1.831838 6 Li s 112 1.839189 6 Li dxx + + Vector 88 Occ=0.000000D+00 E= 3.871450D-01 + MO Center= 8.8D-02, -1.2D+00, 3.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.635576 2 H s 53 -2.572880 4 H s + 13 -0.792050 1 Li pz 11 0.734624 1 Li px + 51 -0.655138 4 H s 112 -0.657441 6 Li dxx + 31 0.645949 2 H s 141 -0.628381 7 Li dxx + 126 0.618951 7 Li pz 101 -0.604232 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.915260D-01 + MO Center= 6.0D-01, -1.2D+00, 5.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.148692 1 Li s 102 -2.043672 6 Li s + 96 1.448913 6 Li py 92 -1.085234 6 Li py + 100 -1.070530 6 Li py 123 -0.829146 7 Li s + 65 -0.799989 5 Li s 98 0.788284 6 Li s + 8 -0.735762 1 Li py 10 -0.729685 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.100239D-01 + MO Center= -4.7D-01, -1.1D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.479893 2 H s 52 -2.442201 4 H s + 97 -2.139426 6 Li pz 95 2.124257 6 Li px + 53 -2.049384 4 H s 33 1.920192 2 H s + 126 1.543496 7 Li pz 66 -1.509955 5 Li px + 83 1.194617 5 Li dxx 146 -1.197749 7 Li dzz + + Vector 91 Occ=0.000000D+00 E= 4.128480D-01 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.640490 1 Li s 8 -1.463382 1 Li py + 12 1.119035 1 Li py 4 1.107225 1 Li py + 73 -0.883258 5 Li s 94 0.879317 6 Li s + 6 -0.861566 1 Li s 131 -0.825408 7 Li s + 26 -0.765117 1 Li dxz 52 -0.755495 4 H s + + Vector 92 Occ=0.000000D+00 E= 4.214318D-01 + MO Center= -9.2D-02, -1.5D+00, -1.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.269636 1 Li dxz 97 2.936400 6 Li pz + 95 2.856232 6 Li px 114 -2.583099 6 Li dxz + 7 2.404564 1 Li px 9 2.412689 1 Li pz + 53 2.349112 4 H s 33 2.085298 2 H s + 117 -2.031692 6 Li dzz 112 -2.016883 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.551201D-01 + MO Center= -6.7D-01, -1.4D+00, -5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.269488 4 H s 33 4.966076 2 H s + 52 3.626485 4 H s 26 -3.559939 1 Li dxz + 32 3.533670 2 H s 98 -3.026595 6 Li s + 124 -2.968487 7 Li px 68 -2.861347 5 Li pz + 141 -2.401386 7 Li dxx 146 -2.346229 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.633196D-01 + MO Center= 6.4D-01, 4.0D+00, 6.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.943442 7 Li s 73 1.906775 5 Li s + 17 0.588719 1 Li pz 15 -0.581519 1 Li px + 127 -0.459740 7 Li s 69 0.429546 5 Li s + 154 -0.407774 8 H px 156 0.407285 8 H pz + 47 -0.402716 3 H px 49 0.402131 3 H pz + + Vector 95 Occ=0.000000D+00 E= 4.720034D-01 + MO Center= -8.4D-01, -1.5D+00, -5.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.439351 2 H s 52 -4.549716 4 H s + 9 -4.391854 1 Li pz 7 3.798439 1 Li px + 131 3.045433 7 Li s 73 -2.907526 5 Li s + 13 2.345125 1 Li pz 11 -2.139477 1 Li px + 17 -1.954504 1 Li pz 69 1.943154 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.735478D-01 + MO Center= -3.4D-01, -6.1D-01, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.469661 4 H s 24 -3.866229 1 Li dxx + 98 -3.684992 6 Li s 29 -3.577370 1 Li dzz + 7 -3.545057 1 Li px 32 3.489967 2 H s + 53 3.059134 4 H s 33 2.625095 2 H s + 9 -2.602711 1 Li pz 6 2.119962 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.969094D-01 + MO Center= 3.7D-01, 2.8D+00, 3.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.391584 6 Li s 102 -2.214435 6 Li s + 24 -1.988915 1 Li dxx 29 -1.984906 1 Li dzz + 53 -1.979513 4 H s 33 -1.967829 2 H s + 95 -1.698717 6 Li px 97 -1.694821 6 Li pz + 7 -1.664182 1 Li px 9 -1.667582 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.022708D-01 + MO Center= 1.9D-02, -1.2D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.889703 5 Li s 123 -2.708496 7 Li s + 9 -2.538211 1 Li pz 7 2.409580 1 Li px + 88 -2.265553 5 Li dzz 68 -2.048517 5 Li pz + 141 2.001980 7 Li dxx 83 -1.989658 5 Li dxx + 97 -1.899639 6 Li pz 146 1.812156 7 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.139469D-01 + MO Center= 1.4D-01, -1.2D+00, 2.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -3.323768 6 Li dxx 95 3.278536 6 Li px + 32 3.251329 2 H s 117 -3.193708 6 Li dzz + 52 3.095715 4 H s 97 3.053910 6 Li pz + 26 2.441814 1 Li dxz 123 -2.300537 7 Li s + 65 -2.073868 5 Li s 6 1.803704 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.330349D-01 + MO Center= 6.3D-01, 4.1D+00, 6.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.768607 6 Li s 14 -5.954423 1 Li s + 149 3.810832 8 H s 42 -3.758387 3 H s + 150 -3.311965 8 H s 43 3.180191 3 H s + 73 -1.396655 5 Li s 131 -1.341381 7 Li s + 103 -1.314406 6 Li px 105 -1.304903 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.702526D-01 + MO Center= -3.5D-01, -1.6D+00, 1.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.891381 2 H s 52 -5.067071 4 H s + 123 -1.915735 7 Li s 33 -1.777963 2 H s + 97 -1.730901 6 Li pz 65 1.718703 5 Li s + 95 1.725019 6 Li px 124 -1.715762 7 Li px + 9 1.417203 1 Li pz 68 1.412647 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.782472D-01 + MO Center= 2.9D-01, -1.6D+00, -2.9D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.137021 4 H s 94 -3.965665 6 Li s + 32 3.423004 2 H s 6 -3.154627 1 Li s + 53 -3.155020 4 H s 98 3.151572 6 Li s + 102 -3.013012 6 Li s 33 -2.940890 2 H s + 24 2.132185 1 Li dxx 29 2.126351 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.923133D-01 + MO Center= 1.1D-01, -1.3D+00, -1.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.973996 4 H s 32 2.775122 2 H s + 131 -1.935382 7 Li s 73 1.884944 5 Li s + 65 1.290229 5 Li s 123 -1.208485 7 Li s + 127 1.192192 7 Li s 69 -1.117516 5 Li s + 97 -0.881854 6 Li pz 17 0.867774 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.201574D-01 + MO Center= -1.3D-02, -1.3D+00, 1.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.779334 2 H s 94 -2.789765 6 Li s + 52 2.449998 4 H s 14 -1.805516 1 Li s + 123 -1.239817 7 Li s 95 1.171761 6 Li px + 65 -1.161646 5 Li s 124 -1.098213 7 Li px + 68 -1.074424 5 Li pz 98 1.030367 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.696229D-01 + MO Center= -4.0D-01, -1.5D+00, -3.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.599438 4 H s 32 3.393353 2 H s + 9 -2.059583 1 Li pz 7 1.938577 1 Li px + 29 -1.501593 1 Li dzz 24 1.395167 1 Li dxx + 97 -1.245643 6 Li pz 95 1.062549 6 Li px + 53 -0.916806 4 H s 39 -0.872922 2 H pz + + Vector 106 Occ=0.000000D+00 E= 7.993040D-01 + MO Center= 1.5D-01, -1.3D+00, 8.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.194994 7 Li s 65 -1.032195 5 Li s + 112 -0.823850 6 Li dxx 59 -0.771647 4 H pz + 117 0.769859 6 Li dzz 69 -0.758231 5 Li s + 37 0.742776 2 H px 127 0.699579 7 Li s + 97 -0.637540 6 Li pz 144 -0.562061 7 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.165388D-01 + MO Center= -2.2D-01, -1.3D+00, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.345629 1 Li s 32 -2.185186 2 H s + 52 -2.148453 4 H s 102 2.091500 6 Li s + 33 1.981920 2 H s 53 1.893472 4 H s + 98 -1.836298 6 Li s 7 1.208846 1 Li px + 14 -1.144376 1 Li s 9 1.109250 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.249914D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.099926 6 Li s 41 -0.743692 3 H s + 148 -0.744037 8 H s 47 0.653940 3 H px + 49 0.654533 3 H pz 154 -0.652360 8 H px + 156 -0.652877 8 H pz 42 0.623091 3 H s + 149 0.603939 8 H s 98 -0.581813 6 Li s + + Vector 109 Occ=0.000000D+00 E= 8.473806D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849168 3 H px 49 -0.847458 3 H pz + 154 -0.846244 8 H px 156 0.844278 8 H pz + 69 -0.184554 5 Li s 127 0.177451 7 Li s + 72 -0.063311 5 Li pz 99 0.059711 6 Li px + 128 0.058518 7 Li px 101 -0.056727 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.506103D-01 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.189041 8 H py 48 1.179255 3 H py + 98 -1.095478 6 Li s 10 0.620243 1 Li s + 53 0.486285 4 H s 33 0.466702 2 H s + 14 -0.456373 1 Li s 32 -0.376035 2 H s + 52 -0.363298 4 H s 7 0.288409 1 Li px + + Vector 111 Occ=0.000000D+00 E= 8.705133D-01 + MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.759744 7 Li s 65 1.584545 5 Li s + 53 -1.573328 4 H s 33 -1.487426 2 H s + 94 -1.246472 6 Li s 69 1.060134 5 Li s + 127 1.027631 7 Li s 115 0.961648 6 Li dyy + 6 -0.923774 1 Li s 146 -0.638117 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.072431D+00 + MO Center= -5.2D-02, -8.3D-01, -1.3D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.015848 5 Li dxy 139 -0.770326 7 Li dyz + 81 0.738003 5 Li dyz 52 -0.712476 4 H s + 32 0.605263 2 H s 136 -0.586983 7 Li dxy + 53 -0.528796 4 H s 77 -0.458868 5 Li dxx + 84 -0.452103 5 Li dxy 87 -0.398336 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.078872D+00 + MO Center= 9.5D-01, -8.4D-01, -2.3D+00, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.939300 5 Li dxz 80 -0.742711 5 Li dyy + 78 0.726272 5 Li dxy 6 0.603599 1 Li s + 131 0.588367 7 Li s 77 0.562304 5 Li dxx + 85 -0.422298 5 Li dxz 33 0.419027 2 H s + 13 -0.411215 1 Li pz 69 -0.394338 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080296D+00 + MO Center= -1.5D+00, -8.5D-01, 2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.959691 5 Li dxy 137 -0.926612 7 Li dxz + 53 -0.843293 4 H s 14 -0.744569 1 Li s + 138 0.658091 7 Li dyy 127 0.584448 7 Li s + 140 -0.543781 7 Li dzz 102 0.515469 6 Li s + 136 0.513660 7 Li dxy 84 -0.456755 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081335D+00 + MO Center= -2.0D+00, -8.5D-01, 7.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.673786 1 Li s 139 -1.538013 7 Li dyz + 33 0.997603 2 H s 6 -0.800724 1 Li s + 98 -0.762755 6 Li s 145 0.765602 7 Li dyz + 78 -0.749013 5 Li dxy 73 -0.742351 5 Li s + 137 -0.526382 7 Li dxz 102 -0.516005 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.112962D+00 + MO Center= -2.2D-03, -9.0D-01, -1.1D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.055725 4 H s 52 0.933075 4 H s + 32 -0.779951 2 H s 33 -0.757759 2 H s + 82 -0.749464 5 Li dzz 81 -0.688736 5 Li dyz + 86 -0.676976 5 Li dyy 123 -0.670331 7 Li s + 65 0.643605 5 Li s 97 0.626818 6 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.117032D+00 + MO Center= -9.9D-01, -9.2D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.448008 1 Li s 98 1.194789 6 Li s + 33 -1.081535 2 H s 10 -0.882652 1 Li s + 6 -0.804848 1 Li s 32 -0.805833 2 H s + 136 0.772309 7 Li dxy 94 -0.744018 6 Li s + 135 0.680280 7 Li dxx 73 -0.641073 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.119478D+00 + MO Center= -1.3D-01, -1.1D+00, -1.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.893317 1 Li s 14 -2.742704 1 Li s + 65 -2.333252 5 Li s 123 -2.037818 7 Li s + 10 1.866999 1 Li s 98 -1.721748 6 Li s + 94 -1.483791 6 Li s 102 1.414957 6 Li s + 53 1.146970 4 H s 27 -1.098858 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.125856D+00 + MO Center= 1.6D-01, -1.1D+00, -4.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.029698 4 H s 123 2.752533 7 Li s + 65 -2.719877 5 Li s 33 -2.117919 2 H s + 52 2.019610 4 H s 32 -1.634202 2 H s + 131 -1.494955 7 Li s 127 1.376270 7 Li s + 69 -1.319727 5 Li s 97 1.144761 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.128924D+00 + MO Center= -4.4D-01, -1.1D+00, 3.0D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.202674 2 H s 53 2.390286 4 H s + 94 -2.386236 6 Li s 98 -2.123412 6 Li s + 123 -1.832941 7 Li s 14 1.622259 1 Li s + 73 -1.583675 5 Li s 10 -1.504308 1 Li s + 102 1.480421 6 Li s 32 1.458397 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.146992D+00 + MO Center= 6.8D-01, -1.4D+00, 6.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.354306 1 Li s 110 -1.328403 6 Li dyz + 107 -1.215874 6 Li dxy 102 -0.961860 6 Li s + 116 0.873915 6 Li dyz 113 0.822297 6 Li dxy + 6 -0.710170 1 Li s 69 0.585584 5 Li s + 52 -0.572361 4 H s 127 0.455855 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.148842D+00 + MO Center= -7.0D-01, -9.5D-01, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.533396 7 Li s 73 1.507447 5 Li s + 9 -0.981603 1 Li pz 7 0.950203 1 Li px + 127 0.933175 7 Li s 69 -0.909300 5 Li s + 85 0.896113 5 Li dxz 143 -0.894454 7 Li dxz + 79 -0.779006 5 Li dxz 137 0.759587 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.159872D+00 + MO Center= -6.6D-01, -1.6D+00, -6.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.130187 1 Li dxy 22 1.123594 1 Li dyz + 52 -1.054991 4 H s 32 -1.049143 2 H s + 53 -0.781400 4 H s 33 -0.722136 2 H s + 6 -0.646289 1 Li s 28 -0.643528 1 Li dyz + 108 -0.645788 6 Li dxz 25 -0.635738 1 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.163645D+00 + MO Center= 8.6D-01, -1.5D+00, 8.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.722271 4 H s 33 1.566694 2 H s + 107 1.364298 6 Li dxy 110 -1.286892 6 Li dyz + 32 1.256050 2 H s 52 -1.194967 4 H s + 113 -0.795607 6 Li dxy 69 0.695900 5 Li s + 116 0.688647 6 Li dyz 131 0.680587 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.164531D+00 + MO Center= 6.9D-02, -1.5D+00, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.256467 1 Li s 94 2.204842 6 Li s + 108 1.373433 6 Li dxz 14 -1.362141 1 Li s + 114 -0.961729 6 Li dxz 10 -0.837414 1 Li s + 33 -0.797540 2 H s 19 0.783661 1 Li dxy + 65 0.781179 5 Li s 117 -0.780746 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.195354D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.043056 6 Li s 6 -5.098059 1 Li s + 14 2.482110 1 Li s 27 1.867959 1 Li dyy + 115 -1.834981 6 Li dyy 10 -1.804234 1 Li s + 102 -1.810236 6 Li s 98 1.492787 6 Li s + 117 -1.360791 6 Li dzz 112 -1.332835 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.214377D+00 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.483707 7 Li s 22 1.372421 1 Li dyz + 65 -1.371019 5 Li s 19 -1.324028 1 Li dxy + 131 -1.322529 7 Li s 73 1.293605 5 Li s + 28 -1.128979 1 Li dyz 25 1.098751 1 Li dxy + 7 0.759445 1 Li px 9 -0.758926 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.266925D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.079639 5 Li s 131 -1.026979 7 Li s + 52 0.910983 4 H s 32 -0.891436 2 H s + 18 -0.885521 1 Li dxx 23 0.873765 1 Li dzz + 53 -0.693920 4 H s 33 0.685168 2 H s + 17 0.661811 1 Li pz 15 -0.658489 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.286769D+00 + MO Center= -7.7D-01, -1.5D+00, -7.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.919827 7 Li s 65 3.824905 5 Li s + 94 -3.523366 6 Li s 14 3.010304 1 Li s + 26 1.568781 1 Li dxz 131 -1.468391 7 Li s + 73 -1.417593 5 Li s 20 -1.366478 1 Li dxz + 115 1.309735 6 Li dyy 112 1.208910 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338363D+00 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.523737 3 H s 148 -6.520474 8 H s + 47 2.852119 3 H px 49 2.857010 3 H pz + 154 2.854057 8 H px 156 2.858894 8 H pz + 102 -1.784531 6 Li s 14 1.344176 1 Li s + 149 -1.056289 8 H s 42 1.047888 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.369030D+00 + MO Center= -2.7D-01, -1.3D+00, -2.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.266306 5 Li s 123 5.167821 7 Li s + 83 -1.977467 5 Li dxx 146 -1.951330 7 Li dzz + 86 -1.921143 5 Li dyy 144 -1.890013 7 Li dyy + 88 -1.735093 5 Li dzz 141 -1.702868 7 Li dxx + 98 -1.598805 6 Li s 82 -1.308371 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.409782D+00 + MO Center= -2.1D-01, -1.1D+00, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.581828 5 Li s 123 -11.579796 7 Li s + 83 -4.058027 5 Li dxx 146 4.066224 7 Li dzz + 88 -3.977469 5 Li dzz 141 3.973249 7 Li dxx + 86 -3.879655 5 Li dyy 144 3.880886 7 Li dyy + 82 -2.197523 5 Li dzz 135 2.201535 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.454519D+00 + MO Center= -6.1D-01, -9.2D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.973049 7 Li s 65 13.843313 5 Li s + 141 -5.072357 7 Li dxx 88 -5.032113 5 Li dzz + 6 4.828889 1 Li s 146 -4.663382 7 Li dzz + 83 -4.614510 5 Li dxx 144 -4.626017 7 Li dyy + 86 -4.586771 5 Li dyy 138 -2.504780 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.472425D+00 + MO Center= -1.9D-01, -1.1D+00, -2.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.313667 5 Li s 123 -11.051097 7 Li s + 88 -3.942625 5 Li dzz 141 3.847881 7 Li dxx + 83 -3.667650 5 Li dxx 86 -3.585239 5 Li dyy + 146 3.588415 7 Li dzz 144 3.498875 7 Li dyy + 77 -2.012397 5 Li dxx 80 -2.007352 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.514018D+00 + MO Center= 3.7D-01, -1.5D+00, 3.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.982276 6 Li s 6 11.643983 1 Li s + 117 -6.708518 6 Li dzz 112 -6.675081 6 Li dxx + 115 -6.191051 6 Li dyy 24 -3.965961 1 Li dxx + 29 -3.979361 1 Li dzz 123 -3.937359 7 Li s + 65 -3.849088 5 Li s 27 -3.783438 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.574054D+00 + MO Center= -4.4D-01, -1.6D+00, -4.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.218359 1 Li s 94 -11.403942 6 Li s + 24 -7.256371 1 Li dxx 29 -7.254944 1 Li dzz + 27 -6.349672 1 Li dyy 112 4.624016 6 Li dxx + 117 4.611664 6 Li dzz 115 3.890421 6 Li dyy + 21 -3.689495 1 Li dyy 2 -3.502850 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.240449D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.956986 6 Li s 14 1.824962 1 Li s + 41 1.434355 3 H s 148 1.410848 8 H s + 40 -1.124816 3 H s 147 -1.119011 8 H s + 42 -1.021367 3 H s 149 -1.017003 8 H s + 98 0.565563 6 Li s 150 0.471672 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.365989D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.704609 3 H s 148 -3.712719 8 H s + 102 3.583813 6 Li s 14 -2.354105 1 Li s + 149 2.020015 8 H s 42 -2.005657 3 H s + 150 -1.491565 8 H s 43 1.449545 3 H s + 147 1.101613 8 H s 40 -1.095848 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.379904D+00 + MO Center= -5.3D-02, -1.5D+00, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.821537 2 H s 52 3.622962 4 H s + 31 -2.147014 2 H s 51 -2.013532 4 H s + 30 1.215343 2 H s 50 1.137995 4 H s + 33 -0.886049 2 H s 124 -0.855827 7 Li px + 68 -0.810465 5 Li pz 53 -0.763458 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.410462D+00 + MO Center= 1.1D-01, -1.5D+00, -2.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.063445 4 H s 32 3.753617 2 H s + 51 2.143931 4 H s 31 -2.000069 2 H s + 50 -1.212132 4 H s 30 1.133767 2 H s + 97 -1.066112 6 Li pz 95 0.949960 6 Li px + 68 0.865016 5 Li pz 124 -0.799424 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.231285D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.553318 3 H s 148 0.550712 8 H s + 102 -0.533261 6 Li s 44 0.521585 3 H px + 46 0.522461 3 H pz 151 -0.521211 8 H px + 153 -0.522108 8 H pz 47 -0.387745 3 H px + 49 -0.388403 3 H pz 154 0.388089 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540039D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.846584 7 Li s 73 0.829826 5 Li s + 44 0.589808 3 H px 151 0.592074 8 H px + 46 -0.588692 3 H pz 153 -0.590874 8 H pz + 47 -0.284207 3 H px 154 -0.284744 8 H px + 156 0.284159 8 H pz 17 0.282623 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.558579D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.040591 6 Li s 45 -0.840008 3 H py + 152 -0.832403 8 H py 53 -0.755114 4 H s + 33 -0.742333 2 H s 48 0.413042 3 H py + 155 0.409319 8 H py 94 0.319055 6 Li s + 99 -0.276744 6 Li px 101 -0.273617 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.705153D+00 + MO Center= 4.9D-02, -1.5D+00, 1.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.878626 4 H py 35 0.862463 2 H py + 32 -0.719817 2 H s 52 0.701692 4 H s + 58 0.562999 4 H py 38 -0.553897 2 H py + 73 -0.305343 5 Li s 131 0.288702 7 Li s + 53 0.285700 4 H s 33 -0.270617 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.735291D+00 + MO Center= 9.9D-03, -1.4D+00, 5.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.888280 2 H py 55 -0.870315 4 H py + 32 0.853917 2 H s 52 0.830820 4 H s + 38 0.591611 2 H py 58 0.578428 4 H py + 53 0.561019 4 H s 33 0.547827 2 H s + 6 -0.445504 1 Li s 14 -0.416609 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818345D+00 + MO Center= -1.1D-01, -1.5D+00, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.516331 1 Li s 36 -0.866019 2 H pz + 54 -0.788154 4 H px 10 -0.649372 1 Li s + 39 0.651150 2 H pz 9 0.613374 1 Li pz + 57 0.592252 4 H px 32 -0.562052 2 H s + 7 0.557915 1 Li px 102 0.496319 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.840488D+00 + MO Center= 1.2D-01, -1.5D+00, -7.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.934793 4 H px 52 -0.929731 4 H s + 32 0.882637 2 H s 36 0.852740 2 H pz + 7 0.733378 1 Li px 57 0.723374 4 H px + 9 -0.692664 1 Li pz 39 -0.660468 2 H pz + 73 -0.500805 5 Li s 131 0.495166 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.842451D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.643860 3 H px 46 -0.642279 3 H pz + 151 -0.641272 8 H px 153 0.639756 8 H pz + 47 -0.467562 3 H px 49 0.466395 3 H pz + 154 0.465833 8 H px 156 -0.464749 8 H pz + 69 0.068135 5 Li s 127 -0.065993 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.844256D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911631 8 H py 45 0.903344 3 H py + 155 0.663586 8 H py 48 -0.658341 3 H py + 98 0.299681 6 Li s 10 -0.225260 1 Li s + 6 -0.141508 1 Li s 94 0.084912 6 Li s + 150 -0.076519 8 H s 43 0.073317 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.973189D+00 + MO Center= -1.2D-01, -1.5D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.114451 7 Li s 65 -1.038197 5 Li s + 34 -0.948928 2 H px 37 0.850065 2 H px + 56 0.849220 4 H pz 59 -0.761707 4 H pz + 73 0.330515 5 Li s 131 -0.317947 7 Li s + 144 -0.314233 7 Li dyy 95 0.307320 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.983182D+00 + MO Center= 2.2D-01, -1.5D+00, -7.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.491341 6 Li s 65 -1.240614 5 Li s + 123 -1.036243 7 Li s 56 0.863936 4 H pz + 59 -0.774738 4 H pz 34 0.743471 2 H px + 115 -0.710120 6 Li dyy 37 -0.669914 2 H px + 6 0.567032 1 Li s 112 -0.553027 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.297104D+00 + MO Center= -3.0D-01, -1.1D+00, -1.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.005327 7 Li s 65 2.882383 5 Li s + 94 2.845595 6 Li s 6 -1.282536 1 Li s + 118 -0.945920 7 Li s 60 -0.902468 5 Li s + 89 -0.847118 6 Li s 144 -0.761760 7 Li dyy + 146 -0.744968 7 Li dzz 86 -0.730605 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317243D+00 + MO Center= -5.9D-01, -8.6D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.283258 5 Li s 123 -3.191936 7 Li s + 60 -1.153018 5 Li s 118 1.126968 7 Li s + 131 -1.112349 7 Li s 73 1.102927 5 Li s + 61 0.916503 5 Li s 119 -0.897456 7 Li s + 86 -0.843703 5 Li dyy 83 -0.837544 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.355313D+00 + MO Center= -6.6D-01, -1.4D+00, -6.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.217799 1 Li s 123 1.360606 7 Li s + 65 1.319489 5 Li s 1 -1.248519 1 Li s + 94 -1.085251 6 Li s 2 1.040936 1 Li s + 102 -0.970329 6 Li s 14 0.857553 1 Li s + 27 -0.807871 1 Li dyy 24 -0.759734 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.416198D+00 + MO Center= 1.7D-01, -1.5D+00, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.871880 6 Li s 6 2.797312 1 Li s + 89 -1.192217 6 Li s 90 1.030678 6 Li s + 1 -0.907938 1 Li s 111 -0.749990 6 Li dzz + 106 -0.744964 6 Li dxx 27 -0.741252 1 Li dyy + 24 -0.736317 1 Li dxx 29 -0.735976 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.037147D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640493 3 H s 148 -1.639403 8 H s + 102 -1.154539 6 Li s 47 0.939331 3 H px + 49 0.940933 3 H pz 154 0.939290 8 H px + 156 0.940875 8 H pz 44 -0.825310 3 H px + 46 -0.826714 3 H pz 151 -0.825307 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.762 0.913 0.724 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.893 0.748 0.883 0.958 0.967 0.932 0.739 0.860 0.594 0.739 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 30 29 + overlap 0.803 0.692 0.679 0.587 0.654 0.703 0.788 0.697 0.722 0.678 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.643 0.815 0.661 0.592 0.590 0.699 0.832 0.864 0.943 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 45 43 44 45 46 49 47 48 50 + overlap 0.905 0.612 0.702 0.857 0.690 0.912 0.715 0.856 0.701 0.972 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 55 56 54 58 57 59 60 + overlap 0.941 0.841 0.853 0.701 0.945 0.673 0.883 0.931 0.879 0.958 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 65 66 67 68 69 70 + overlap 0.969 0.725 0.738 0.737 0.744 0.985 0.985 0.991 0.988 0.920 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.912 0.955 0.883 0.842 0.975 0.985 0.977 0.963 0.987 0.760 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 83 88 87 89 84 89 90 + overlap 0.939 0.796 0.790 0.561 0.832 0.679 0.562 0.731 0.649 0.876 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.729 0.812 0.997 0.938 0.990 0.975 0.995 0.998 0.983 0.990 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.996 0.999 1.000 0.997 0.996 0.998 0.999 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 118 117 119 124 + overlap 0.997 0.914 0.602 0.710 0.873 0.715 0.741 0.640 0.828 0.777 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.702 0.658 0.541 0.769 0.827 0.816 0.957 0.962 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.982 0.931 0.980 0.926 0.989 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 0.998 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48329060 y = -1.65736118 z = -0.49506953 + + moments of inertia (a.u.) + ------------------ + 569.458539557156 -28.655330929719 203.760589617425 + -28.655330929719 701.995172676940 -26.605957405292 + 203.760589617425 -26.605957405292 561.827591775913 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.434831 4.245747 1.321425 -5.132342 + 1 0 1 0 -2.090909 8.175493 6.548814 -16.815217 + 1 0 0 1 0.441339 4.351799 1.342436 -5.252896 + + 2 2 0 0 3.383926 -90.308055 -65.140997 158.832977 + 2 1 1 0 -0.401411 -19.981292 -15.044629 34.624510 + 2 1 0 1 -16.434063 35.947387 34.291940 -86.673390 + 2 0 2 0 -11.096379 -115.670620 -106.662548 211.236789 + 2 0 1 1 -0.497822 -19.807198 -14.825904 34.135280 + 2 0 0 2 3.569506 -92.385119 -66.493045 162.447670 + + Line search: + step= 1.00 grad=-2.4D-05 hess= 5.9D-06 energy= -29.708325 mode=downhill + new step= 2.00 predicted energy= -29.708331 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.07395881 -1.62883580 -1.06594854 + 2 h 1.0000 -1.08306864 -1.48739075 1.15733584 + 3 h 1.0000 0.37772250 4.26118585 0.39173269 + 4 h 1.0000 1.14044538 -1.46667750 -1.09276336 + 5 li 3.0000 1.62551273 -0.84027324 -3.00993998 + 6 li 3.0000 1.03407743 -1.49419371 0.99991404 + 7 li 3.0000 -2.96606462 -0.86363780 1.66319548 + 8 h 1.0000 0.97008053 4.23001505 0.98543331 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.7533385497 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.1705171736 -16.9011215124 -5.2848049203 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 194.6 + Time prior to 1st pass: 194.6 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7083259695 -4.55D+01 5.61D-05 2.68D-06 194.8 + 3.59D-05 2.59D-06 + d= 0,ls=0.0,diis 2 -29.7083279989 -2.03D-06 6.14D-05 7.24D-07 195.1 + 1.35D-05 5.72D-07 + d= 0,ls=0.0,diis 3 -29.7083266912 1.31D-06 8.04D-05 8.84D-07 195.3 + 6.17D-06 3.86D-07 + d= 0,ls=0.0,diis 4 -29.7083253559 1.34D-06 4.60D-05 1.27D-06 195.5 + 3.62D-06 4.19D-07 + d= 0,ls=0.0,diis 5 -29.7083291618 -3.81D-06 6.93D-06 3.73D-09 195.7 + 1.17D-06 1.74D-09 + d= 0,ls=0.0,diis 6 -29.7083291687 -6.83D-09 2.07D-06 6.44D-10 195.9 + 3.58D-07 3.20D-10 + + + Total DFT energy = -29.708329168659 + One electron energy = -70.305527104586 + Coulomb energy = 30.673589029849 + Exchange-Corr. energy = -5.829729643646 + Nuclear repulsion energy = 15.753338549723 + + Numeric. integr. density = 15.000000612097 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782496D+00 + MO Center= 1.6D+00, -8.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587430 5 Li s 61 0.435418 5 Li s + 65 0.092711 5 Li s 73 -0.059916 5 Li s + 88 -0.039576 5 Li dzz 83 -0.037883 5 Li dxx + 86 -0.036360 5 Li dyy 131 0.027061 7 Li s + 53 0.025804 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781958D+00 + MO Center= -3.0D+00, -8.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587390 7 Li s 119 0.435456 7 Li s + 123 0.092171 7 Li s 131 -0.060547 7 Li s + 141 -0.039459 7 Li dxx 146 -0.037857 7 Li dzz + 144 -0.036241 7 Li dyy 73 0.027321 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772330D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587353 6 Li s 90 0.435026 6 Li s + 94 0.079477 6 Li s 117 -0.041577 6 Li dzz + 112 -0.041303 6 Li dxx 115 -0.035427 6 Li dyy + 102 -0.033601 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752114D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588164 1 Li s 2 0.430313 1 Li s + 6 0.114984 1 Li s 24 -0.051246 1 Li dxx + 29 -0.051202 1 Li dzz 14 -0.047016 1 Li s + 27 -0.044864 1 Li dyy 10 0.027519 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.420045D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246757 3 H s 148 0.246849 8 H s + 42 0.191202 3 H s 149 0.186937 8 H s + 40 0.182120 3 H s 147 0.182106 8 H s + 102 0.057698 6 Li s 98 0.042622 6 Li s + 10 -0.035514 1 Li s 14 -0.031435 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.928986D-01 + MO Center= -3.1D-02, -1.4D+00, -3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.278871 4 H s 32 0.275501 2 H s + 94 0.241297 6 Li s 6 0.198068 1 Li s + 31 0.168464 2 H s 51 0.168688 4 H s + 30 0.113499 2 H s 50 0.113628 4 H s + 123 0.105565 7 Li s 65 0.103683 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.657950D-01 + MO Center= -4.2D-02, -1.4D+00, -3.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.327487 4 H s 32 0.325275 2 H s + 31 0.187163 2 H s 51 -0.187092 4 H s + 123 0.148702 7 Li s 65 -0.145949 5 Li s + 30 0.122719 2 H s 50 -0.122628 4 H s + 131 -0.083600 7 Li s 73 0.083158 5 Li s + + Vector 8 Occ=1.000000D+00 E=-1.611857D-01 + MO Center= -1.5D+00, -9.0D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.291418 1 Li s 102 -0.254264 6 Li s + 65 0.236668 5 Li s 123 0.230478 7 Li s + 6 0.208804 1 Li s 69 0.202741 5 Li s + 98 -0.199149 6 Li s 127 0.199802 7 Li s + 94 -0.144952 6 Li s 7 -0.135704 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.468470D-01 + MO Center= -1.3D+00, -6.3D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.438208 5 Li s 131 -0.438988 7 Li s + 65 0.322108 5 Li s 123 -0.319941 7 Li s + 69 0.293075 5 Li s 127 -0.293238 7 Li s + 68 -0.176669 5 Li pz 124 0.177486 7 Li px + 33 0.152403 2 H s 53 -0.153062 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.332702D-01 + MO Center= 3.7D-01, -7.9D-01, 3.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.756619 1 Li s 102 -0.692786 6 Li s + 10 0.393145 1 Li s 127 -0.351425 7 Li s + 98 -0.348648 6 Li s 69 -0.344536 5 Li s + 6 0.270392 1 Li s 94 -0.222776 6 Li s + 123 -0.164640 7 Li s 65 -0.163257 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.214210D-01 + MO Center= -2.6D-01, -2.3D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.505189 1 Li s 102 0.494154 6 Li s + 98 0.434386 6 Li s 73 -0.407531 5 Li s + 131 -0.398558 7 Li s 100 -0.206910 6 Li py + 129 -0.140950 7 Li py 71 -0.139368 5 Li py + 67 -0.130350 5 Li py 8 -0.128317 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.175443D-01 + MO Center= 4.9D-01, -8.9D-01, 4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.494456 6 Li s 73 -0.722205 5 Li s + 131 -0.710427 7 Li s 10 0.306920 1 Li s + 98 0.306328 6 Li s 99 0.244410 6 Li px + 94 0.242972 6 Li s 101 0.240356 6 Li pz + 53 -0.234312 4 H s 33 -0.226906 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.134775D-01 + MO Center= 2.5D-01, -8.7D-01, 2.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.872114 7 Li s 73 1.858506 5 Li s + 17 0.727037 1 Li pz 15 -0.715660 1 Li px + 33 0.413553 2 H s 53 -0.409794 4 H s + 101 -0.321542 6 Li pz 99 0.316682 6 Li px + 130 -0.308973 7 Li pz 70 0.303704 5 Li px + + Vector 14 Occ=0.000000D+00 E=-9.793673D-02 + MO Center= -6.8D-01, -1.5D+00, -6.9D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.394681 7 Li py 71 0.390275 5 Li py + 131 -0.359543 7 Li s 73 0.346789 5 Li s + 17 0.220038 1 Li pz 15 -0.218207 1 Li px + 67 0.187618 5 Li py 125 -0.183671 7 Li py + 75 0.174867 5 Li py 133 -0.175062 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.894693D-02 + MO Center= 6.8D-01, -1.0D+00, 6.5D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.185866 1 Li s 102 -2.349532 6 Li s + 100 -0.723195 6 Li py 104 -0.597948 6 Li py + 43 0.523296 3 H s 150 -0.512595 8 H s + 15 0.493658 1 Li px 17 0.471320 1 Li pz + 73 -0.446286 5 Li s 131 -0.421526 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.291845D-02 + MO Center= 2.6D-01, -1.1D+00, 2.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.964478 5 Li s 131 0.935944 7 Li s + 102 -0.741799 6 Li s 53 -0.675563 4 H s + 33 -0.657783 2 H s 128 0.438242 7 Li px + 72 0.431151 5 Li pz 76 0.382309 5 Li pz + 132 0.377997 7 Li px 100 -0.369611 6 Li py + + Vector 17 Occ=0.000000D+00 E=-7.761221D-02 + MO Center= -3.0D-01, -3.2D-01, -6.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.705257 1 Li s 102 -0.819464 6 Li s + 69 -0.796976 5 Li s 53 0.721096 4 H s + 127 -0.697083 7 Li s 17 0.660918 1 Li pz + 131 -0.657363 7 Li s 12 -0.619519 1 Li py + 16 -0.544237 1 Li py 104 0.507831 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.730131D-02 + MO Center= 5.0D-01, -1.1D+00, 8.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.701249 2 H s 53 -1.508123 4 H s + 73 -0.911125 5 Li s 131 0.772921 7 Li s + 101 -0.766145 6 Li pz 99 0.675853 6 Li px + 15 0.589781 1 Li px 14 0.553472 1 Li s + 103 0.555941 6 Li px 128 -0.537192 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.168140D-02 + MO Center= -9.1D-01, -8.4D-01, -9.1D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.902736 6 Li s 14 -4.337213 1 Li s + 73 -2.044281 5 Li s 131 -1.953031 7 Li s + 103 -1.144496 6 Li px 105 -1.130911 6 Li pz + 150 0.761224 8 H s 43 -0.671693 3 H s + 98 -0.631590 6 Li s 17 -0.481765 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.088274D-02 + MO Center= -8.5D-01, -1.6D+00, -8.1D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.360983 1 Li s 131 -3.334811 7 Li s + 73 -3.256549 5 Li s 53 -1.436250 4 H s + 33 -1.383958 2 H s 98 1.287123 6 Li s + 15 0.856738 1 Li px 17 0.855790 1 Li pz + 10 -0.837790 1 Li s 99 -0.651880 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.828163D-02 + MO Center= 6.6D-01, -1.7D+00, 6.0D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.639430 6 Li s 98 -1.488966 6 Li s + 14 -0.957969 1 Li s 69 -0.708750 5 Li s + 127 -0.693771 7 Li s 10 0.687488 1 Li s + 12 0.522983 1 Li py 73 0.501964 5 Li s + 11 0.486543 1 Li px 13 0.468854 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.714346D-02 + MO Center= -1.8D+00, 8.7D-01, -1.7D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.784685 5 Li s 131 -4.802177 7 Li s + 127 1.174123 7 Li s 69 -1.167205 5 Li s + 15 -0.751184 1 Li px 17 0.747131 1 Li pz + 103 -0.699823 6 Li px 105 0.702004 6 Li pz + 134 0.578640 7 Li pz 76 0.566428 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.245899D-02 + MO Center= -6.6D-01, -6.1D-01, -7.2D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.909842 5 Li s 131 -1.853400 7 Li s + 103 -1.461837 6 Li px 105 1.466033 6 Li pz + 76 1.068807 5 Li pz 132 -1.066390 7 Li px + 74 0.926962 5 Li px 134 -0.912046 7 Li pz + 13 -0.829190 1 Li pz 11 0.807778 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.164203D-02 + MO Center= -1.2D+00, 5.3D-01, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.951420 6 Li s 131 -2.842508 7 Li s + 73 -2.819131 5 Li s 10 2.666834 1 Li s + 14 2.361015 1 Li s 98 1.275831 6 Li s + 132 -1.108235 7 Li px 76 -1.100615 5 Li pz + 134 0.949980 7 Li pz 74 0.932231 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.863382D-02 + MO Center= -9.3D-01, -1.9D+00, -9.0D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.901023 6 Li s 131 -2.756054 7 Li s + 73 -2.679630 5 Li s 15 -1.681651 1 Li px + 17 -1.651902 1 Li pz 14 1.371422 1 Li s + 98 -0.823176 6 Li s 74 0.654827 5 Li px + 134 0.642700 7 Li pz 69 0.523611 5 Li s + + Vector 26 Occ=0.000000D+00 E=-5.533083D-02 + MO Center= -7.1D-01, -2.6D+00, -7.9D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.360136 6 Li px 105 -1.299651 6 Li pz + 73 -1.059181 5 Li s 75 1.034861 5 Li py + 133 -0.999033 7 Li py 17 0.981835 1 Li pz + 127 0.961697 7 Li s 69 -0.950632 5 Li s + 15 -0.930465 1 Li px 131 0.923731 7 Li s + + Vector 27 Occ=0.000000D+00 E=-5.482968D-02 + MO Center= 6.1D-02, 1.2D-01, 8.3D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.186346 6 Li s 14 -17.057101 1 Li s + 105 -4.130544 6 Li pz 103 -4.108758 6 Li px + 15 -3.706541 1 Li px 73 -3.564103 5 Li s + 131 -3.532814 7 Li s 17 -3.509032 1 Li pz + 98 3.000332 6 Li s 10 -2.897241 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.093345D-02 + MO Center= -1.9D-01, -1.7D+00, -2.1D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.422942 1 Li pz 15 6.150214 1 Li px + 73 -4.107426 5 Li s 131 4.004314 7 Li s + 103 -2.785249 6 Li px 105 2.659086 6 Li pz + 132 -1.762296 7 Li px 76 1.710210 5 Li pz + 133 -0.977021 7 Li py 75 0.961028 5 Li py + + Vector 29 Occ=0.000000D+00 E=-4.630317D-02 + MO Center= 1.1D-01, -1.8D+00, 7.7D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.276724 6 Li s 14 -7.254371 1 Li s + 73 -4.045032 5 Li s 131 -3.966126 7 Li s + 98 2.383472 6 Li s 103 -2.189821 6 Li px + 105 -2.139566 6 Li pz 76 -1.736138 5 Li pz + 132 -1.730222 7 Li px 104 -1.642924 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.317762D-02 + MO Center= -8.0D-01, -8.0D-01, -8.2D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.755882 1 Li s 131 -11.324311 7 Li s + 73 -11.060348 5 Li s 102 -9.965810 6 Li s + 16 5.471594 1 Li py 17 3.139760 1 Li pz + 15 3.062694 1 Li px 134 2.193056 7 Li pz + 10 2.155440 1 Li s 74 2.087777 5 Li px + + Vector 31 Occ=0.000000D+00 E=-3.978720D-02 + MO Center= -8.4D-02, -1.4D+00, -2.2D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -2.438758 1 Li px 14 2.379280 1 Li s + 17 -2.331238 1 Li pz 134 2.098520 7 Li pz + 74 2.060236 5 Li px 104 -1.950931 6 Li py + 131 -1.939911 7 Li s 73 -1.756683 5 Li s + 98 1.747940 6 Li s 102 1.513176 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.527370D-02 + MO Center= -5.9D-01, -1.9D+00, -6.9D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.947807 1 Li s 73 -23.308395 5 Li s + 131 -16.201133 7 Li s 102 -12.078568 6 Li s + 15 6.208887 1 Li px 10 4.267788 1 Li s + 74 4.244732 5 Li px 76 -3.938907 5 Li pz + 132 -3.212097 7 Li px 134 3.097849 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.489626D-02 + MO Center= -5.9D-01, -1.8D+00, -2.4D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -59.040977 7 Li s 73 53.856139 5 Li s + 17 26.457604 1 Li pz 15 -25.304783 1 Li px + 134 10.461277 7 Li pz 74 -9.298928 5 Li px + 132 -5.844409 7 Li px 14 5.764925 1 Li s + 76 5.092690 5 Li pz 133 4.840417 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.313191D-02 + MO Center= 2.2D+00, -9.8D-01, -1.3D+00, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 35.465062 5 Li s 131 -21.224890 7 Li s + 17 12.246695 1 Li pz 15 -12.087068 1 Li px + 14 -11.270959 1 Li s 74 -7.328205 5 Li px + 76 5.533313 5 Li pz 134 4.076527 7 Li pz + 102 -3.213856 6 Li s 53 2.822340 4 H s + + Vector 35 Occ=0.000000D+00 E=-3.274063D-02 + MO Center= -2.2D+00, -1.2D+00, 1.1D+00, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -26.838357 7 Li s 14 24.706271 1 Li s + 102 13.734402 6 Li s 73 -11.035338 5 Li s + 134 5.938798 7 Li pz 132 -5.144463 7 Li px + 15 -3.938936 1 Li px 16 3.052699 1 Li py + 76 -2.706773 5 Li pz 74 2.637834 5 Li px + + Vector 36 Occ=0.000000D+00 E=-3.149458D-02 + MO Center= -5.5D-01, -1.1D+00, -6.3D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -22.503951 7 Li s 73 22.125577 5 Li s + 105 6.005743 6 Li pz 103 -5.876953 6 Li px + 132 -5.168550 7 Li px 17 5.114020 1 Li pz + 76 5.118019 5 Li pz 15 -4.880693 1 Li px + 75 -1.755838 5 Li py 133 1.706716 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.832239D-02 + MO Center= -4.3D-01, -2.0D-01, -3.9D-01, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.564169 1 Li s 102 -46.398747 6 Li s + 103 7.801810 6 Li px 105 7.607526 6 Li pz + 17 7.545943 1 Li pz 15 7.267389 1 Li px + 10 -2.604988 1 Li s 43 -2.482765 3 H s + 150 2.056412 8 H s 16 1.861837 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.447792D-02 + MO Center= 2.3D+00, -7.2D-01, 2.3D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.345300 6 Li s 14 -5.969954 1 Li s + 10 -4.776603 1 Li s 131 3.948915 7 Li s + 53 -3.626300 4 H s 33 -3.523716 2 H s + 73 3.396608 5 Li s 99 -3.111107 6 Li px + 101 -3.109172 6 Li pz 16 -2.205853 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.265163D-02 + MO Center= -1.1D+00, -5.3D-03, -1.0D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.060502 1 Li s 73 -22.196291 5 Li s + 131 -21.386346 7 Li s 102 20.333568 6 Li s + 10 -5.564487 1 Li s 76 -4.985155 5 Li pz + 132 -4.766825 7 Li px 134 4.116980 7 Li pz + 74 4.093579 5 Li px 16 3.582301 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.622545D-02 + MO Center= -3.1D-01, 3.0D-01, -2.2D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.880391 7 Li s 73 12.699663 5 Li s + 127 6.119802 7 Li s 69 -6.022459 5 Li s + 15 -5.118696 1 Li px 17 5.134499 1 Li pz + 13 -4.192487 1 Li pz 11 4.118504 1 Li px + 134 2.953062 7 Li pz 74 -2.876352 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.377105D-02 + MO Center= 9.3D-01, 1.4D+00, 9.2D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.132562 6 Li s 14 -12.937067 1 Li s + 10 -4.461542 1 Li s 98 3.681905 6 Li s + 103 -2.908719 6 Li px 105 -2.885026 6 Li pz + 150 -1.993641 8 H s 11 -1.460990 1 Li px + 13 -1.417276 1 Li pz 16 -1.320909 1 Li py + + Vector 42 Occ=0.000000D+00 E= 1.935116D-03 + MO Center= 1.9D-01, -6.6D-01, 1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.010357 1 Li s 102 -10.633996 6 Li s + 73 -4.365126 5 Li s 131 -3.677165 7 Li s + 69 2.637118 5 Li s 127 2.491643 7 Li s + 15 2.472682 1 Li px 98 -2.108138 6 Li s + 105 2.032035 6 Li pz 17 1.953772 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.737784D-03 + MO Center= 5.0D-01, -2.4D+00, 4.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.411132 6 Li s 73 -6.399286 5 Li s + 131 -5.890964 7 Li s 14 -3.952660 1 Li s + 33 3.310889 2 H s 98 -3.165394 6 Li s + 53 3.118941 4 H s 127 -3.061615 7 Li s + 69 -2.988319 5 Li s 103 -2.952839 6 Li px + + Vector 44 Occ=0.000000D+00 E= 7.679607D-03 + MO Center= -4.7D-01, -2.2D+00, -4.2D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.419906 7 Li s 73 18.531123 5 Li s + 17 11.196272 1 Li pz 15 -10.674815 1 Li px + 134 3.591540 7 Li pz 74 -3.432362 5 Li px + 33 -3.331757 2 H s 53 3.206396 4 H s + 13 -2.904630 1 Li pz 11 2.748961 1 Li px + + Vector 45 Occ=0.000000D+00 E= 1.000862D-02 + MO Center= -2.6D-01, 2.0D-01, -3.3D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.381518 6 Li s 14 -14.691541 1 Li s + 98 -6.629020 6 Li s 103 -3.476011 6 Li px + 105 -3.444141 6 Li pz 53 2.652201 4 H s + 33 2.496559 2 H s 15 -1.988234 1 Li px + 131 -1.865328 7 Li s 17 -1.445832 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.402936D-02 + MO Center= -1.0D+00, -2.6D+00, -1.0D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.704349 7 Li s 73 6.159311 5 Li s + 53 3.479744 4 H s 33 -3.425686 2 H s + 105 2.312614 6 Li pz 103 -2.287462 6 Li px + 69 -2.156681 5 Li s 127 2.129201 7 Li s + 132 -1.526571 7 Li px 76 1.429271 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.702622D-02 + MO Center= -3.1D-01, -7.4D-01, -3.3D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.706271 1 Li s 73 -12.544773 5 Li s + 131 -12.129805 7 Li s 102 -11.460205 6 Li s + 10 -5.491915 1 Li s 15 4.969403 1 Li px + 17 4.590769 1 Li pz 76 -3.047254 5 Li pz + 132 -3.038084 7 Li px 16 2.596680 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.914709D-02 + MO Center= -3.2D-01, -1.2D+00, -3.1D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.064082 5 Li s 131 -7.817900 7 Li s + 33 -6.322405 2 H s 53 6.266631 4 H s + 127 3.718258 7 Li s 69 -3.674734 5 Li s + 15 -2.480087 1 Li px 17 2.317923 1 Li pz + 76 1.522048 5 Li pz 132 -1.426114 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.514562D-02 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.899336 6 Li s 14 -19.464864 1 Li s + 98 -9.199803 6 Li s 10 7.264339 1 Li s + 131 -6.244305 7 Li s 73 -5.865605 5 Li s + 103 -4.757857 6 Li px 105 -4.643203 6 Li pz + 15 -3.788511 1 Li px 17 -3.576657 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.886965D-02 + MO Center= -2.6D-01, -9.1D-01, -3.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.692801 6 Li s 98 3.501624 6 Li s + 73 -1.882569 5 Li s 100 1.704269 6 Li py + 72 -1.445581 5 Li pz 128 -1.434876 7 Li px + 131 -1.433603 7 Li s 127 -1.237903 7 Li s + 71 -1.145404 5 Li py 69 -1.133138 5 Li s + + Vector 51 Occ=0.000000D+00 E= 2.934867D-02 + MO Center= -4.0D-01, -8.3D-01, -5.6D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.440233 7 Li s 73 5.321768 5 Li s + 17 3.722344 1 Li pz 15 -3.587317 1 Li px + 74 -2.218675 5 Li px 134 2.216092 7 Li pz + 101 1.824539 6 Li pz 99 -1.796037 6 Li px + 103 1.749426 6 Li px 105 -1.700963 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.086684D-02 + MO Center= -1.7D+00, -2.2D+00, -3.3D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.309839 1 Li s 131 -25.051632 7 Li s + 17 6.540056 1 Li pz 102 -6.054861 6 Li s + 134 4.687456 7 Li pz 10 -4.071788 1 Li s + 132 -3.670605 7 Li px 127 3.509782 7 Li s + 33 3.217552 2 H s 98 -2.881748 6 Li s + + Vector 53 Occ=0.000000D+00 E= 4.113665D-02 + MO Center= 1.1D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 37.157237 5 Li s 131 -27.719682 7 Li s + 15 -13.188376 1 Li px 17 12.027349 1 Li pz + 14 -11.567053 1 Li s 74 -5.757446 5 Li px + 69 -5.139971 5 Li s 76 5.162766 5 Li pz + 53 -4.287034 4 H s 134 3.772853 7 Li pz + + Vector 54 Occ=0.000000D+00 E= 4.552489D-02 + MO Center= -1.2D+00, -8.0D-01, -1.2D+00, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.952039 1 Li s 131 -11.528991 7 Li s + 73 -11.425979 5 Li s 102 8.300815 6 Li s + 10 -6.417703 1 Li s 69 3.235770 5 Li s + 16 3.164063 1 Li py 98 -3.174009 6 Li s + 127 3.173977 7 Li s 12 -2.688826 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.497807D-02 + MO Center= 1.1D-02, -1.1D+00, 1.0D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.504379 4 H s 33 5.361636 2 H s + 127 -3.376291 7 Li s 69 3.111962 5 Li s + 131 1.695069 7 Li s 128 -1.644250 7 Li px + 72 1.569882 5 Li pz 32 -1.310323 2 H s + 52 1.310027 4 H s 101 -1.188141 6 Li pz + + Vector 56 Occ=0.000000D+00 E= 5.797540D-02 + MO Center= 2.4D-01, -1.7D+00, 1.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.652891 4 H s 33 9.207099 2 H s + 98 -7.412584 6 Li s 14 -6.636681 1 Li s + 10 4.812428 1 Li s 69 -4.334107 5 Li s + 127 -4.315041 7 Li s 131 3.898511 7 Li s + 73 3.589573 5 Li s 101 2.138496 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.143701D-02 + MO Center= -8.6D-01, -1.3D+00, -8.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.372160 7 Li s 73 9.264194 5 Li s + 69 -6.055011 5 Li s 127 5.958764 7 Li s + 13 -4.583253 1 Li pz 17 4.459194 1 Li pz + 15 -4.408413 1 Li px 11 4.384725 1 Li px + 130 -2.352686 7 Li pz 70 2.317893 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.660676D-02 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.320896 4 H s 33 -7.241763 2 H s + 10 6.848133 1 Li s 102 -5.192424 6 Li s + 11 2.757371 1 Li px 13 2.498589 1 Li pz + 73 2.049232 5 Li s 127 1.984801 7 Li s + 69 1.647938 5 Li s 94 1.575605 6 Li s + + Vector 59 Occ=0.000000D+00 E= 8.307563D-02 + MO Center= 5.1D-01, 2.8D+00, 5.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.416975 6 Li s 14 -6.235500 1 Li s + 73 -4.443032 5 Li s 131 -4.174565 7 Li s + 150 -4.137192 8 H s 43 3.797274 3 H s + 103 -2.622233 6 Li px 105 -2.599907 6 Li pz + 149 2.375609 8 H s 42 -2.275736 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.371133D-02 + MO Center= 1.9D-01, 2.2D-01, 2.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.456479 1 Li s 102 -7.356941 6 Li s + 98 -4.566115 6 Li s 10 3.777324 1 Li s + 43 -2.677744 3 H s 150 2.576559 8 H s + 99 1.763089 6 Li px 101 1.739732 6 Li pz + 32 -1.539531 2 H s 52 -1.492516 4 H s + + Vector 61 Occ=0.000000D+00 E= 1.003814D-01 + MO Center= -3.8D-01, -1.0D+00, -4.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.597660 4 H s 33 2.575421 2 H s + 73 1.109767 5 Li s 131 -1.036872 7 Li s + 52 0.883353 4 H s 32 -0.839951 2 H s + 13 -0.625986 1 Li pz 14 -0.565091 1 Li s + 11 0.539739 1 Li px 87 -0.488431 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.216231D-01 + MO Center= -2.0D-01, -1.2D+00, -1.1D+00, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.755635 4 H s 131 -4.677865 7 Li s + 73 4.037911 5 Li s 69 -3.709691 5 Li s + 127 3.031049 7 Li s 13 -2.569588 1 Li pz + 17 2.347981 1 Li pz 11 1.807904 1 Li px + 15 -1.804732 1 Li px 33 -1.349329 2 H s + + Vector 63 Occ=0.000000D+00 E= 1.222517D-01 + MO Center= -6.9D-01, -1.3D+00, 1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.957423 2 H s 53 2.858181 4 H s + 14 2.475335 1 Li s 73 -2.328707 5 Li s + 10 -2.228804 1 Li s 127 -2.184280 7 Li s + 11 -1.758706 1 Li px 15 1.441060 1 Li px + 94 -1.337142 6 Li s 95 1.144705 6 Li px + + Vector 64 Occ=0.000000D+00 E= 1.324476D-01 + MO Center= -3.7D-02, -1.4D+00, -1.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.095486 2 H s 53 -5.996409 4 H s + 131 1.242240 7 Li s 73 -1.185331 5 Li s + 95 1.046318 6 Li px 97 -1.047031 6 Li pz + 13 -0.998333 1 Li pz 123 -0.979347 7 Li s + 65 0.948543 5 Li s 11 0.937505 1 Li px + + Vector 65 Occ=0.000000D+00 E= 1.387683D-01 + MO Center= -5.5D-01, -1.1D+00, -4.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.193784 1 Li s 53 1.896435 4 H s + 33 1.622262 2 H s 102 -1.614993 6 Li s + 98 -1.516658 6 Li s 69 -0.749838 5 Li s + 6 -0.713789 1 Li s 7 -0.716882 1 Li px + 127 -0.708761 7 Li s 9 -0.705226 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.550262D-01 + MO Center= -5.8D-01, -9.9D-01, -5.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.783775 6 Li s 53 -2.525403 4 H s + 33 -2.504044 2 H s 10 -2.333101 1 Li s + 84 -1.113171 5 Li dxy 145 -1.114718 7 Li dyz + 69 0.962697 5 Li s 127 0.962236 7 Li s + 14 0.842418 1 Li s 94 0.712045 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.777778D-01 + MO Center= -3.4D-01, -9.8D-01, -3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.650032 1 Li s 102 -4.268965 6 Li s + 10 -2.300956 1 Li s 98 1.970659 6 Li s + 53 -1.159622 4 H s 33 -1.099035 2 H s + 6 0.961992 1 Li s 142 0.819523 7 Li dxy + 103 0.808847 6 Li px 87 0.804463 5 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.809960D-01 + MO Center= 1.3D-01, -1.2D+00, 7.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.224995 4 H s 33 1.160578 2 H s + 87 -0.974977 5 Li dyz 142 0.962449 7 Li dxy + 116 -0.937662 6 Li dyz 113 0.912227 6 Li dxy + 32 0.759538 2 H s 52 -0.759773 4 H s + 84 -0.535887 5 Li dxy 145 0.514396 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 2.051831D-01 + MO Center= -1.4D-02, -1.3D+00, -3.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.913731 5 Li s 127 2.874360 7 Li s + 53 -2.506500 4 H s 33 -2.260237 2 H s + 10 -2.131726 1 Li s 94 1.451780 6 Li s + 72 1.135432 5 Li pz 128 1.110587 7 Li px + 102 -1.070509 6 Li s 14 -1.040203 1 Li s + + Vector 70 Occ=0.000000D+00 E= 2.212201D-01 + MO Center= 2.9D-01, -1.2D+00, 2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.160870 1 Li s 98 -2.996200 6 Li s + 73 -2.724660 5 Li s 131 -2.711023 7 Li s + 69 1.417538 5 Li s 127 1.345044 7 Li s + 115 1.237774 6 Li dyy 72 0.815243 5 Li pz + 128 0.792154 7 Li px 76 -0.782334 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.245204D-01 + MO Center= -2.1D-01, -1.5D+00, -8.9D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.912467 2 H s 53 9.669274 4 H s + 98 -9.232047 6 Li s 14 2.910665 1 Li s + 102 2.745870 6 Li s 94 -2.644461 6 Li s + 73 -2.612887 5 Li s 6 -2.582697 1 Li s + 131 -2.177789 7 Li s 99 1.904032 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.261089D-01 + MO Center= -4.7D-01, -1.3D+00, -5.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.133665 4 H s 131 -3.612783 7 Li s + 73 3.205783 5 Li s 33 -2.864076 2 H s + 17 2.078483 1 Li pz 15 -2.021550 1 Li px + 7 -1.145401 1 Li px 9 1.051588 1 Li pz + 97 0.887066 6 Li pz 145 -0.883986 7 Li dyz + + Vector 73 Occ=0.000000D+00 E= 2.431748D-01 + MO Center= -4.9D-02, -1.3D+00, -1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.122814 4 H s 33 3.912841 2 H s + 69 2.578704 5 Li s 127 -2.540870 7 Li s + 52 -2.373311 4 H s 32 2.209669 2 H s + 68 1.306708 5 Li pz 97 -1.269472 6 Li pz + 124 -1.250658 7 Li px 65 1.211054 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.455662D-01 + MO Center= -7.9D-01, -1.4D+00, -8.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.855087 4 H s 32 1.804121 2 H s + 53 -1.198650 4 H s 24 1.111259 1 Li dxx + 29 -1.114467 1 Li dzz 131 1.055083 7 Li s + 73 -0.943469 5 Li s 28 0.834119 1 Li dyz + 33 0.814096 2 H s 25 -0.796439 1 Li dxy + + Vector 75 Occ=0.000000D+00 E= 2.617502D-01 + MO Center= -2.0D-01, -1.5D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.491479 1 Li s 102 -4.737152 6 Li s + 25 1.479013 1 Li dxy 28 1.446617 1 Li dyz + 32 1.424294 2 H s 113 1.398233 6 Li dxy + 116 1.397211 6 Li dyz 52 1.358714 4 H s + 6 -0.915052 1 Li s 131 -0.825993 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.840736D-01 + MO Center= 5.2D-01, -1.2D+00, 5.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.375624 6 Li s 14 -5.983954 1 Li s + 94 -5.993265 6 Li s 97 4.381261 6 Li pz + 95 4.288361 6 Li px 52 3.526608 4 H s + 32 3.339464 2 H s 53 3.343815 4 H s + 33 3.122903 2 H s 7 2.607949 1 Li px + + Vector 77 Occ=0.000000D+00 E= 2.921614D-01 + MO Center= -5.8D-01, -1.2D+00, -5.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.006867 1 Li s 102 -9.936211 6 Li s + 10 -6.664305 1 Li s 6 -4.370321 1 Li s + 7 -3.776344 1 Li px 9 -3.689371 1 Li pz + 73 -3.442353 5 Li s 131 -3.079140 7 Li s + 33 3.016356 2 H s 98 2.865119 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.037548D-01 + MO Center= -2.6D-01, -1.4D+00, -2.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.454915 4 H s 33 7.117714 2 H s + 52 -5.959875 4 H s 32 5.852642 2 H s + 131 5.256750 7 Li s 73 -4.734352 5 Li s + 95 3.506093 6 Li px 97 -3.399716 6 Li pz + 124 -3.246893 7 Li px 127 -3.243653 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.138624D-01 + MO Center= -7.6D-01, -1.1D+00, -7.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.928902 5 Li s 131 -3.901076 7 Li s + 17 1.863834 1 Li pz 15 -1.834755 1 Li px + 69 -1.725720 5 Li s 127 1.667630 7 Li s + 9 -1.514395 1 Li pz 7 1.471175 1 Li px + 28 -1.370277 1 Li dyz 25 1.338139 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.410075D-01 + MO Center= -7.4D-01, -1.3D+00, -7.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.501054 1 Li s 131 -5.877972 7 Li s + 73 -5.754298 5 Li s 10 -4.442117 1 Li s + 65 3.080234 5 Li s 123 3.087253 7 Li s + 102 2.941400 6 Li s 69 2.875458 5 Li s + 127 2.849337 7 Li s 26 2.427926 1 Li dxz + + Vector 81 Occ=0.000000D+00 E= 3.441763D-01 + MO Center= 3.6D-01, 2.7D+00, 3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.828614 6 Li s 14 -5.482129 1 Li s + 53 2.705179 4 H s 33 2.656227 2 H s + 98 -2.229946 6 Li s 95 1.685892 6 Li px + 97 1.673308 6 Li pz 42 1.475864 3 H s + 149 1.389410 8 H s 103 -1.228998 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.611344D-01 + MO Center= -6.2D-01, -6.9D-01, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.250315 2 H s 53 2.222834 4 H s + 123 1.603688 7 Li s 65 1.580329 5 Li s + 6 1.353460 1 Li s 102 1.343870 6 Li s + 98 -0.945584 6 Li s 52 -0.832286 4 H s + 27 -0.815165 1 Li dyy 141 -0.804735 7 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.817417D-01 + MO Center= -1.4D+00, -9.4D-01, 9.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.039572 7 Li s 73 -7.469109 5 Li s + 14 -4.750994 1 Li s 17 -3.890279 1 Li pz + 15 3.221948 1 Li px 123 -3.147988 7 Li s + 53 3.124952 4 H s 33 -2.492898 2 H s + 65 2.122852 5 Li s 141 1.868288 7 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.824124D-01 + MO Center= 9.6D-01, -1.2D+00, -1.3D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.490423 5 Li s 14 -8.121548 1 Li s + 94 2.717031 6 Li s 65 -2.492203 5 Li s + 15 -2.416374 1 Li px 33 2.096961 2 H s + 98 2.007713 6 Li s 112 -1.733467 6 Li dxx + 76 1.587733 5 Li pz 17 1.531413 1 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.890955D-01 + MO Center= 2.5D-01, -1.1D+00, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.663046 2 H s 73 2.312281 5 Li s + 53 -2.056019 4 H s 131 -2.056201 7 Li s + 17 0.969057 1 Li pz 141 -0.743490 7 Li dxx + 88 0.727598 5 Li dzz 15 -0.709646 1 Li px + 112 -0.708882 6 Li dxx 66 -0.646673 5 Li px + + Vector 86 Occ=0.000000D+00 E= 3.903352D-01 + MO Center= -5.0D-01, -1.2D+00, -1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.389225 1 Li s 102 -3.907583 6 Li s + 53 2.567319 4 H s 33 1.662315 2 H s + 15 1.244297 1 Li px 126 -1.167850 7 Li pz + 66 -1.080803 5 Li px 94 0.979169 6 Li s + 115 -0.928860 6 Li dyy 11 -0.911635 1 Li px + + Vector 87 Occ=0.000000D+00 E= 3.935713D-01 + MO Center= 4.0D-01, 3.3D-01, 4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.493665 6 Li s 94 -1.535127 6 Li s + 131 -1.193486 7 Li s 98 -1.131288 6 Li s + 73 -1.051457 5 Li s 115 0.965446 6 Li dyy + 96 0.949933 6 Li py 117 0.849128 6 Li dzz + 112 0.814870 6 Li dxx 92 -0.761222 6 Li py + + Vector 88 Occ=0.000000D+00 E= 4.016691D-01 + MO Center= -4.6D-01, -7.7D-01, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.991946 6 Li pz 52 0.969898 4 H s + 32 -0.891246 2 H s 125 0.831028 7 Li py + 95 -0.747688 6 Li px 67 -0.706334 5 Li py + 121 -0.706697 7 Li py 66 0.697512 5 Li px + 126 -0.670028 7 Li pz 129 -0.644075 7 Li py + + Vector 89 Occ=0.000000D+00 E= 4.032096D-01 + MO Center= 9.2D-02, -1.3D+00, -1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.503436 4 H s 33 2.277353 2 H s + 26 1.936402 1 Li dxz 14 -1.917208 1 Li s + 6 1.868684 1 Li s 95 1.687431 6 Li px + 98 -1.595248 6 Li s 97 1.577759 6 Li pz + 9 1.550904 1 Li pz 114 -1.526548 6 Li dxz + + Vector 90 Occ=0.000000D+00 E= 4.198229D-01 + MO Center= -4.9D-01, -1.2D+00, -7.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.424150 4 H s 33 2.360620 2 H s + 32 2.300196 2 H s 52 -2.207199 4 H s + 131 2.211602 7 Li s 95 2.053774 6 Li px + 73 -1.948943 5 Li s 97 -1.804256 6 Li pz + 66 -1.478106 5 Li px 126 1.464254 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.221690D-01 + MO Center= 4.7D-02, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.974435 1 Li dxz 102 -2.611263 6 Li s + 97 2.553878 6 Li pz 95 2.187935 6 Li px + 114 -2.176529 6 Li dxz 7 2.109886 1 Li px + 6 1.965629 1 Li s 9 1.964769 1 Li pz + 117 -1.947882 6 Li dzz 112 -1.796106 6 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.428432D-01 + MO Center= -9.5D-01, -1.4D+00, -9.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.065773 1 Li s 8 -1.871886 1 Li py + 26 1.422508 1 Li dxz 53 -1.316041 4 H s + 33 -1.265698 2 H s 4 1.220449 1 Li py + 12 1.187747 1 Li py 102 -1.169275 6 Li s + 73 -0.965880 5 Li s 131 -0.941395 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.637958D-01 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.783553 7 Li s 73 1.757230 5 Li s + 17 0.578233 1 Li pz 15 -0.568252 1 Li px + 127 -0.462161 7 Li s 69 0.440548 5 Li s + 154 -0.406030 8 H px 156 0.405410 8 H pz + 47 -0.400490 3 H px 49 0.399664 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.666026D-01 + MO Center= -6.6D-01, -1.4D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.748241 4 H s 33 5.408334 2 H s + 52 4.217545 4 H s 32 3.925993 2 H s + 98 -3.529716 6 Li s 124 -3.049323 7 Li px + 26 -3.003090 1 Li dxz 68 -2.951472 5 Li pz + 141 -2.611153 7 Li dxx 88 -2.492287 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.747276D-01 + MO Center= -8.2D-01, -1.5D+00, -5.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.574567 2 H s 52 -4.612012 4 H s + 9 -4.444679 1 Li pz 7 3.794545 1 Li px + 131 3.063967 7 Li s 73 -2.963343 5 Li s + 13 2.343854 1 Li pz 11 -2.134817 1 Li px + 17 -1.974468 1 Li pz 127 -1.963695 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.773876D-01 + MO Center= -3.9D-01, -9.5D-01, -6.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.123767 1 Li dxx 52 -4.130860 4 H s + 29 3.854413 1 Li dzz 7 3.588941 1 Li px + 98 3.354703 6 Li s 32 -3.177180 2 H s + 9 2.722237 1 Li pz 53 -2.589645 4 H s + 6 -2.298660 1 Li s 33 -2.220258 2 H s + + Vector 97 Occ=0.000000D+00 E= 4.991690D-01 + MO Center= 3.9D-01, 2.8D+00, 3.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.031226 6 Li s 102 -2.780004 6 Li s + 53 -2.709122 4 H s 33 -2.673661 2 H s + 24 -1.949904 1 Li dxx 29 -1.949996 1 Li dzz + 97 -1.641097 6 Li pz 95 -1.632802 6 Li px + 9 -1.494939 1 Li pz 7 -1.479202 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.133640D-01 + MO Center= 3.5D-03, -1.2D+00, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.749989 5 Li s 123 -2.604905 7 Li s + 9 -2.464349 1 Li pz 7 2.382830 1 Li px + 88 -2.291663 5 Li dzz 68 -2.138533 5 Li pz + 141 2.041453 7 Li dxx 83 -1.917906 5 Li dxx + 124 1.841482 7 Li px 97 -1.763134 6 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.234928D-01 + MO Center= 1.5D-01, -9.5D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.222074 2 H s 95 3.094873 6 Li px + 52 3.075103 4 H s 112 -3.066424 6 Li dxx + 117 -2.962669 6 Li dzz 97 2.911028 6 Li pz + 26 2.322060 1 Li dxz 123 -2.221136 7 Li s + 14 2.110916 1 Li s 65 -2.075658 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.322059D-01 + MO Center= 6.1D-01, 3.8D+00, 6.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.688277 6 Li s 14 -5.629255 1 Li s + 149 3.733759 8 H s 42 -3.662505 3 H s + 150 -3.240076 8 H s 43 3.091544 3 H s + 73 -1.506257 5 Li s 131 -1.466530 7 Li s + 103 -1.283529 6 Li px 105 -1.275748 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.755193D-01 + MO Center= -2.7D-01, -1.6D+00, 1.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.675162 2 H s 52 -5.181537 4 H s + 97 -1.815690 6 Li pz 95 1.719957 6 Li px + 123 -1.702110 7 Li s 124 -1.662156 7 Li px + 65 1.628705 5 Li s 33 -1.523100 2 H s + 68 1.413866 5 Li pz 9 1.356328 1 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.849882D-01 + MO Center= 1.8D-01, -1.6D+00, -2.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.753432 4 H s 94 -4.112043 6 Li s + 32 3.488625 2 H s 6 -3.362200 1 Li s + 98 2.891277 6 Li s 102 -2.877146 6 Li s + 53 -2.776181 4 H s 33 -2.662862 2 H s + 24 2.312219 1 Li dxx 29 2.310674 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.971990D-01 + MO Center= 1.2D-01, -1.3D+00, -1.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.148522 4 H s 32 2.927784 2 H s + 131 -1.958796 7 Li s 73 1.909538 5 Li s + 65 1.283537 5 Li s 123 -1.202676 7 Li s + 127 1.189788 7 Li s 69 -1.124625 5 Li s + 97 -0.982216 6 Li pz 17 0.899555 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.251531D-01 + MO Center= -8.9D-03, -1.3D+00, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.868491 2 H s 94 -2.821221 6 Li s + 52 2.540848 4 H s 14 -1.880321 1 Li s + 95 1.236970 6 Li px 123 -1.168541 7 Li s + 124 -1.134898 7 Li px 68 -1.104105 5 Li pz + 97 1.088177 6 Li pz 65 -1.082187 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.745576D-01 + MO Center= -3.9D-01, -1.5D+00, -3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.574620 4 H s 32 3.386075 2 H s + 9 -2.019069 1 Li pz 7 1.902823 1 Li px + 29 -1.490622 1 Li dzz 24 1.390046 1 Li dxx + 97 -1.210583 6 Li pz 95 1.036463 6 Li px + 53 -0.901835 4 H s 39 -0.882923 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.077928D-01 + MO Center= 2.0D-01, -1.3D+00, 1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.025120 7 Li s 65 -0.890506 5 Li s + 112 -0.864435 6 Li dxx 117 0.817315 6 Li dzz + 59 -0.790247 4 H pz 37 0.757957 2 H px + 97 -0.699230 6 Li pz 69 -0.624074 5 Li s + 127 0.577506 7 Li s 95 0.564230 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.218404D-01 + MO Center= -2.0D-01, -1.3D+00, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.516654 1 Li s 32 -2.190585 2 H s + 52 -2.157756 4 H s 102 2.157831 6 Li s + 33 2.069037 2 H s 53 1.982711 4 H s + 98 -1.898609 6 Li s 14 -1.254914 1 Li s + 7 1.139297 1 Li px 9 1.050437 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.247180D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.172171 6 Li s 41 -0.742744 3 H s + 148 -0.745367 8 H s 47 0.653686 3 H px + 49 0.654591 3 H pz 154 -0.651557 8 H px + 156 -0.652388 8 H pz 98 -0.627342 6 Li s + 42 0.622761 3 H s 149 0.606032 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.472491D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848298 3 H px 49 -0.846171 3 H pz + 154 -0.845316 8 H px 156 0.842991 8 H pz + 69 -0.188092 5 Li s 127 0.180032 7 Li s + 72 -0.065818 5 Li pz 99 0.062532 6 Li px + 33 0.061144 2 H s 128 0.060591 7 Li px + + Vector 110 Occ=0.000000D+00 E= 8.505310D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.184892 8 H py 48 1.174138 3 H py + 98 -1.152567 6 Li s 10 0.623820 1 Li s + 53 0.514958 4 H s 14 -0.504305 1 Li s + 33 0.497997 2 H s 32 -0.416787 2 H s + 52 -0.395283 4 H s 6 0.357911 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.853920D-01 + MO Center= -9.7D-02, -1.3D+00, -9.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.531421 7 Li s 53 -1.426956 4 H s + 94 -1.407266 6 Li s 65 1.394453 5 Li s + 33 -1.350100 2 H s 6 -1.039301 1 Li s + 115 1.019617 6 Li dyy 69 0.961261 5 Li s + 127 0.928528 7 Li s 59 0.650415 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117482D+00 + MO Center= -2.8D-01, -8.9D-01, -8.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.721717 5 Li dxy 79 -0.653554 5 Li dxz + 139 -0.589971 7 Li dyz 77 -0.581260 5 Li dxx + 137 0.579506 7 Li dxz 140 0.505737 7 Li dzz + 81 0.499850 5 Li dyz 65 0.459276 5 Li s + 136 -0.432901 7 Li dxy 85 0.354900 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.124718D+00 + MO Center= -6.3D-01, -9.9D-01, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.604428 1 Li s 14 -1.606499 1 Li s + 102 1.409673 6 Li s 94 -1.021149 6 Li s + 98 -0.807988 6 Li s 79 -0.666671 5 Li dxz + 10 0.651787 1 Li s 137 -0.653168 7 Li dxz + 139 0.601113 7 Li dyz 140 -0.552011 7 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.126722D+00 + MO Center= -3.3D-01, -8.6D-01, -9.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.098870 5 Li dxy 53 1.027469 4 H s + 79 -0.860758 5 Li dxz 137 0.852654 7 Li dxz + 139 0.851639 7 Li dyz 33 -0.809873 2 H s + 131 -0.742068 7 Li s 73 0.595516 5 Li s + 85 0.551289 5 Li dxz 143 -0.547935 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130588D+00 + MO Center= -1.0D+00, -8.7D-01, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.608263 1 Li s 139 -1.266660 7 Li dyz + 98 -1.079626 6 Li s 78 -1.058123 5 Li dxy + 94 -0.955631 6 Li s 33 0.939938 2 H s + 53 0.896173 4 H s 73 -0.789179 5 Li s + 6 -0.763158 1 Li s 131 -0.714480 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.143106D+00 + MO Center= 5.5D-01, -1.3D+00, 4.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.822055 1 Li s 94 1.363457 6 Li s + 53 -1.230498 4 H s 110 -1.179896 6 Li dyz + 10 1.134803 1 Li s 107 -1.136548 6 Li dxy + 33 -1.127679 2 H s 14 -1.077243 1 Li s + 102 -1.027065 6 Li s 131 0.977371 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.145423D+00 + MO Center= 3.4D-01, -1.3D+00, 2.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119317 1 Li s 94 -2.902454 6 Li s + 14 -2.189350 1 Li s 65 -2.184023 5 Li s + 123 -2.120428 7 Li s 102 1.915950 6 Li s + 98 -1.558805 6 Li s 53 1.521980 4 H s + 33 1.295983 2 H s 115 1.127880 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.151641D+00 + MO Center= 4.7D-03, -1.2D+00, -1.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.896835 1 Li s 6 -2.395611 1 Li s + 94 -1.884990 6 Li s 10 -1.532127 1 Li s + 131 -1.343491 7 Li s 73 -1.283099 5 Li s + 115 0.946553 6 Li dyy 27 0.821663 1 Li dyy + 112 0.799808 6 Li dxx 117 0.755894 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.160814D+00 + MO Center= -2.7D-01, -1.1D+00, -1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.617908 7 Li s 65 -2.332361 5 Li s + 33 -2.004650 2 H s 53 1.859170 4 H s + 32 -1.177653 2 H s 52 1.182824 4 H s + 146 -0.962324 7 Li dzz 135 -0.886417 7 Li dxx + 83 0.860045 5 Li dxx 144 -0.806787 7 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.168595D+00 + MO Center= 5.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.768838 4 H s 33 -2.139576 2 H s + 52 1.858295 4 H s 32 -1.818724 2 H s + 107 -1.160708 6 Li dxy 110 1.049255 6 Li dyz + 69 -1.007242 5 Li s 95 -0.982082 6 Li px + 97 0.944011 6 Li pz 127 0.805891 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.169675D+00 + MO Center= 8.1D-02, -1.3D+00, 3.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.994374 7 Li s 33 1.951607 2 H s + 65 -1.751345 5 Li s 98 -1.747049 6 Li s + 108 -1.303269 6 Li dxz 94 -1.211251 6 Li s + 10 1.026446 1 Li s 114 1.028954 6 Li dxz + 53 0.918187 4 H s 127 -0.800385 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178083D+00 + MO Center= -1.9D-01, -1.0D+00, -3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.363865 5 Li s 123 -1.145083 7 Li s + 131 1.122177 7 Li s 73 -1.097742 5 Li s + 86 -0.747399 5 Li dyy 69 0.736962 5 Li s + 107 0.693050 6 Li dxy 144 0.680832 7 Li dyy + 110 -0.668083 6 Li dyz 127 -0.662051 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.186516D+00 + MO Center= -4.8D-01, -1.0D+00, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.572340 6 Li s 53 -1.367617 4 H s + 33 -1.334309 2 H s 6 -1.072260 1 Li s + 81 0.923160 5 Li dyz 136 0.879267 7 Li dxy + 10 0.762261 1 Li s 102 -0.765232 6 Li s + 94 0.751611 6 Li s 97 -0.639360 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.189815D+00 + MO Center= -5.3D-01, -9.4D-01, -6.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.770745 5 Li s 123 -1.686839 7 Li s + 131 1.383340 7 Li s 73 -1.373391 5 Li s + 69 1.080745 5 Li s 127 -1.026418 7 Li s + 52 -0.869409 4 H s 32 0.842832 2 H s + 81 0.783872 5 Li dyz 136 -0.767302 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.199424D+00 + MO Center= -9.6D-01, -1.5D+00, -9.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.824725 1 Li s 94 -2.482830 6 Li s + 14 -1.515847 1 Li s 27 -1.469330 1 Li dyy + 10 1.235014 1 Li s 33 -1.235759 2 H s + 53 -1.229150 4 H s 112 1.108745 6 Li dxx + 123 1.107392 7 Li s 32 -1.099973 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.216116D+00 + MO Center= -7.2D-01, -1.5D+00, -7.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.220747 6 Li s 6 -3.354228 1 Li s + 115 -1.809311 6 Li dyy 10 -1.676100 1 Li s + 117 -1.531759 6 Li dzz 112 -1.510131 6 Li dxx + 27 1.354061 1 Li dyy 98 1.346409 6 Li s + 123 -1.230285 7 Li s 26 -1.219525 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.244625D+00 + MO Center= -9.5D-01, -1.6D+00, -9.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.492195 7 Li s 65 -1.346863 5 Li s + 22 1.254566 1 Li dyz 19 -1.179439 1 Li dxy + 131 -1.100792 7 Li s 28 -1.071533 1 Li dyz + 73 1.061558 5 Li s 25 1.026440 1 Li dxy + 9 -0.884222 1 Li pz 7 0.877913 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.301542D+00 + MO Center= -8.6D-01, -1.5D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.464478 5 Li s 131 -1.366769 7 Li s + 18 -0.819759 1 Li dxx 15 -0.795795 1 Li px + 17 0.787585 1 Li pz 52 0.774079 4 H s + 19 -0.752004 1 Li dxy 22 0.752421 1 Li dyz + 23 0.752911 1 Li dzz 32 -0.722173 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.313560D+00 + MO Center= -8.2D-01, -1.5D+00, -7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.271731 1 Li s 123 3.082949 7 Li s + 65 3.041311 5 Li s 94 -3.044781 6 Li s + 6 -2.145324 1 Li s 131 -1.466570 7 Li s + 26 1.403881 1 Li dxz 73 -1.374580 5 Li s + 20 -1.233146 1 Li dxz 27 1.223462 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.338244D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.502489 3 H s 148 -6.499811 8 H s + 47 2.849959 3 H px 49 2.856438 3 H pz + 154 2.851228 8 H px 156 2.857665 8 H pz + 102 -1.825010 6 Li s 14 1.420081 1 Li s + 149 -1.061331 8 H s 42 1.053004 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.395733D+00 + MO Center= -3.0D-01, -1.3D+00, -2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.462673 5 Li s 123 5.379224 7 Li s + 83 -2.029101 5 Li dxx 146 -2.007009 7 Li dzz + 86 -1.974647 5 Li dyy 144 -1.947955 7 Li dyy + 88 -1.757701 5 Li dzz 141 -1.731268 7 Li dxx + 98 -1.469137 6 Li s 82 -1.373669 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.439845D+00 + MO Center= -1.2D-01, -1.2D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.616413 5 Li s 123 -9.641274 7 Li s + 83 -3.426535 5 Li dxx 146 3.442088 7 Li dzz + 88 -3.264699 5 Li dzz 141 3.269479 7 Li dxx + 86 -3.234367 5 Li dyy 144 3.244878 7 Li dyy + 135 1.966945 7 Li dxx 82 -1.955178 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.493027D+00 + MO Center= -4.4D-01, -1.1D+00, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.013063 7 Li s 65 11.852508 5 Li s + 6 8.447818 1 Li s 94 8.463580 6 Li s + 141 -4.381388 7 Li dxx 88 -4.332706 5 Li dzz + 144 -3.996214 7 Li dyy 146 -3.984485 7 Li dzz + 86 -3.949355 5 Li dyy 83 -3.929305 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.514018D+00 + MO Center= -3.7D-01, -1.0D+00, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.851379 5 Li s 123 -12.563080 7 Li s + 88 -4.476714 5 Li dzz 141 4.369268 7 Li dxx + 83 -4.238662 5 Li dxx 146 4.151318 7 Li dzz + 86 -4.072053 5 Li dyy 144 3.977309 7 Li dyy + 80 -2.333290 5 Li dyy 138 2.277835 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527550D+00 + MO Center= 3.6D-01, -1.3D+00, 3.6D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.250576 6 Li s 123 -7.846912 7 Li s + 65 -7.728787 5 Li s 6 6.731901 1 Li s + 112 -6.428864 6 Li dxx 117 -6.451109 6 Li dzz + 115 -5.855979 6 Li dyy 109 -3.406226 6 Li dyy + 90 -3.182868 6 Li s 106 -2.866473 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.607653D+00 + MO Center= -6.6D-01, -1.6D+00, -6.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.922070 1 Li s 94 -8.902860 6 Li s + 24 -7.538934 1 Li dxx 29 -7.540210 1 Li dzz + 27 -6.531037 1 Li dyy 21 -3.884649 1 Li dyy + 112 3.770378 6 Li dxx 117 3.754476 6 Li dzz + 2 -3.632590 1 Li s 18 -3.269833 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241181D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.034287 6 Li s 14 -1.785823 1 Li s + 41 -1.438901 3 H s 148 -1.407099 8 H s + 40 1.126176 3 H s 147 1.118296 8 H s + 42 1.022469 3 H s 149 1.016184 8 H s + 98 -0.576442 6 Li s 150 -0.471532 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.365878D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.701764 3 H s 148 -3.714038 8 H s + 102 3.590741 6 Li s 14 -2.355117 1 Li s + 149 2.017592 8 H s 42 -1.999163 3 H s + 150 -1.486154 8 H s 43 1.441512 3 H s + 147 1.103943 8 H s 40 -1.095454 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.390462D+00 + MO Center= -3.7D-02, -1.5D+00, 8.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.819913 2 H s 52 3.679156 4 H s + 31 -2.134807 2 H s 51 -2.033911 4 H s + 30 1.205616 2 H s 50 1.146899 4 H s + 124 -0.868197 7 Li px 33 -0.842546 2 H s + 68 -0.834668 5 Li pz 53 -0.733812 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.422221D+00 + MO Center= 9.4D-02, -1.5D+00, -9.2D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.043830 4 H s 32 3.794771 2 H s + 51 2.129228 4 H s 31 -2.018121 2 H s + 50 -1.202186 4 H s 30 1.142309 2 H s + 97 -1.066363 6 Li pz 95 0.965366 6 Li px + 68 0.871255 5 Li pz 124 -0.818042 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.229762D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.552628 3 H s 102 -0.551938 6 Li s + 148 0.549700 8 H s 44 0.521827 3 H px + 46 0.522998 3 H pz 151 -0.521326 8 H px + 153 -0.522513 8 H pz 47 -0.387815 3 H px + 49 -0.388691 3 H pz 154 0.388085 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540183D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.865526 7 Li s 73 0.849191 5 Li s + 151 0.592774 8 H px 44 0.589707 3 H px + 153 -0.591255 8 H pz 46 -0.588275 3 H pz + 17 0.291505 1 Li pz 15 -0.288302 1 Li px + 47 -0.283968 3 H px 154 -0.285120 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558886D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.054074 6 Li s 45 -0.839573 3 H py + 152 -0.833747 8 H py 53 -0.758796 4 H s + 33 -0.746122 2 H s 48 0.412654 3 H py + 155 0.410104 8 H py 94 0.324124 6 Li s + 99 -0.279745 6 Li px 101 -0.276369 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.708305D+00 + MO Center= 6.4D-02, -1.5D+00, -5.2D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.884266 4 H py 35 0.856432 2 H py + 32 -0.701650 2 H s 52 0.697077 4 H s + 58 0.567453 4 H py 38 -0.550318 2 H py + 73 -0.312947 5 Li s 53 0.301680 4 H s + 131 0.299359 7 Li s 33 -0.279457 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.737823D+00 + MO Center= -4.0D-03, -1.4D+00, 7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.892493 2 H py 55 -0.863496 4 H py + 32 0.847676 2 H s 52 0.816406 4 H s + 38 0.594271 2 H py 58 0.574286 4 H py + 53 0.570633 4 H s 33 0.563451 2 H s + 14 -0.448757 1 Li s 6 -0.415618 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825180D+00 + MO Center= -9.3D-02, -1.5D+00, 7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.540315 1 Li s 36 -0.862240 2 H pz + 54 -0.800501 4 H px 10 -0.654080 1 Li s + 39 0.649578 2 H pz 9 0.604241 1 Li pz + 57 0.602857 4 H px 7 0.560622 1 Li px + 32 -0.559739 2 H s 102 0.497862 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.841391D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644618 3 H px 46 -0.642771 3 H pz + 151 -0.641445 8 H px 153 0.639654 8 H pz + 47 -0.467917 3 H px 49 0.466565 3 H pz + 154 0.465953 8 H px 156 -0.464661 8 H pz + 69 0.051234 5 Li s 127 -0.049155 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843148D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910564 8 H py 45 0.903635 3 H py + 155 0.662766 8 H py 48 -0.658195 3 H py + 98 0.289416 6 Li s 10 -0.216672 1 Li s + 6 -0.157987 1 Li s 94 0.087073 6 Li s + 14 0.077665 1 Li s 150 -0.074479 8 H s + + Vector 149 Occ=0.000000D+00 E= 3.846825D+00 + MO Center= 1.0D-01, -1.5D+00, -6.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.943177 4 H s 54 -0.930626 4 H px + 32 0.905110 2 H s 36 0.863636 2 H pz + 7 0.737978 1 Li px 57 0.722746 4 H px + 9 -0.708069 1 Li pz 39 -0.671095 2 H pz + 73 -0.517526 5 Li s 131 0.514315 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.979067D+00 + MO Center= 6.1D-03, -1.5D+00, 8.1D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.117504 5 Li s 123 -1.066243 7 Li s + 34 0.905001 2 H px 56 -0.901595 4 H pz + 37 -0.814104 2 H px 59 0.812605 4 H pz + 73 -0.331164 5 Li s 131 0.330781 7 Li s + 86 -0.319894 5 Li dyy 97 0.315028 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.986505D+00 + MO Center= 9.2D-02, -1.5D+00, 5.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.505530 6 Li s 65 -1.180476 5 Li s + 123 -1.115105 7 Li s 56 0.816238 4 H pz + 34 0.803491 2 H px 59 -0.734057 4 H pz + 37 -0.725293 2 H px 115 -0.712217 6 Li dyy + 112 -0.541646 6 Li dxx 117 -0.540183 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.311472D+00 + MO Center= -2.1D-01, -1.1D+00, -1.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.005178 6 Li s 123 2.967366 7 Li s + 65 2.854944 5 Li s 6 -1.433666 1 Li s + 89 -0.926859 6 Li s 118 -0.887540 7 Li s + 60 -0.849097 5 Li s 144 -0.753738 7 Li dyy + 115 -0.742826 6 Li dyy 146 -0.740529 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335647D+00 + MO Center= -6.1D-01, -8.7D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.373704 5 Li s 123 -3.298821 7 Li s + 60 -1.146706 5 Li s 118 1.127677 7 Li s + 131 -1.115750 7 Li s 73 1.104888 5 Li s + 61 0.899145 5 Li s 119 -0.886094 7 Li s + 83 -0.867094 5 Li dxx 86 -0.868499 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.368090D+00 + MO Center= -6.7D-01, -1.4D+00, -6.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.129009 1 Li s 123 1.606751 7 Li s + 65 1.579854 5 Li s 1 -1.195848 1 Li s + 2 0.992123 1 Li s 102 -0.984822 6 Li s + 94 -0.942058 6 Li s 14 0.821550 1 Li s + 27 -0.785384 1 Li dyy 24 -0.744870 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.423402D+00 + MO Center= 9.7D-02, -1.5D+00, 5.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.977539 1 Li s 94 2.775788 6 Li s + 89 -1.150277 6 Li s 90 0.994026 6 Li s + 1 -0.947650 1 Li s 24 -0.787570 1 Li dxx + 27 -0.790206 1 Li dyy 29 -0.786843 1 Li dzz + 111 -0.727077 6 Li dzz 106 -0.722351 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.033506D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.632453 3 H s 148 -1.630940 8 H s + 102 -1.155885 6 Li s 47 0.937506 3 H px + 49 0.939629 3 H pz 154 0.937483 8 H px + 156 0.939591 8 H pz 44 -0.824190 3 H px + 46 -0.826053 3 H pz 151 -0.824230 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782184D+00 + MO Center= 1.6D+00, -8.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586882 5 Li s 61 0.437466 5 Li s + 65 0.074585 5 Li s 73 -0.053161 5 Li s + 88 -0.035073 5 Li dzz 83 -0.033159 5 Li dxx + 86 -0.031862 5 Li dyy 53 0.026996 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781657D+00 + MO Center= -3.0D+00, -8.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586868 7 Li s 119 0.437502 7 Li s + 123 0.074009 7 Li s 131 -0.053565 7 Li s + 141 -0.034846 7 Li dxx 146 -0.033086 7 Li dzz + 144 -0.031659 7 Li dyy 33 0.025699 2 H s + + Vector 3 Occ=1.000000D+00 E=-1.772036D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587246 6 Li s 90 0.435091 6 Li s + 94 0.080227 6 Li s 117 -0.042125 6 Li dzz + 112 -0.041833 6 Li dxx 115 -0.035967 6 Li dyy + 102 -0.031372 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751880D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587372 1 Li s 2 0.433347 1 Li s + 6 0.097391 1 Li s 14 -0.049997 1 Li s + 24 -0.047045 1 Li dxx 29 -0.047082 1 Li dzz + 27 -0.040406 1 Li dyy 10 0.030191 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.420011D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247284 3 H s 148 0.247137 8 H s + 42 0.187358 3 H s 149 0.187644 8 H s + 40 0.181959 3 H s 147 0.181926 8 H s + 102 0.072058 6 Li s 98 0.045344 6 Li s + 14 -0.036003 1 Li s 53 -0.031344 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.904966D-01 + MO Center= 1.3D-03, -1.4D+00, 3.4D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.315617 4 H s 32 0.312216 2 H s + 6 0.173792 1 Li s 94 0.173323 6 Li s + 31 0.168431 2 H s 51 0.168346 4 H s + 30 0.115444 2 H s 50 0.115448 4 H s + 98 0.098514 6 Li s 123 0.096274 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.636965D-01 + MO Center= 6.0D-04, -1.4D+00, 4.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.348451 4 H s 32 0.345461 2 H s + 31 0.188058 2 H s 51 -0.187712 4 H s + 123 0.138340 7 Li s 65 -0.135928 5 Li s + 30 0.124683 2 H s 50 -0.124530 4 H s + 119 -0.057235 7 Li s 61 0.055906 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.582611D-01 + MO Center= -1.0D+00, -5.9D-01, -7.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.476486 7 Li s 69 0.450423 5 Li s + 123 0.426239 7 Li s 65 0.404005 5 Li s + 102 -0.241446 6 Li s 33 -0.210408 2 H s + 53 -0.197024 4 H s 124 -0.181376 7 Li px + 68 -0.172177 5 Li pz 131 0.138126 7 Li s + + Vector 9 Occ=0.000000D+00 E=-1.551801D-01 + MO Center= -6.6D-01, -5.6D-01, -9.7D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.622365 5 Li s 131 -0.615112 7 Li s + 69 0.450014 5 Li s 65 0.427264 5 Li s + 127 -0.427634 7 Li s 123 -0.404608 7 Li s + 53 -0.250884 4 H s 17 0.239114 1 Li pz + 33 0.238818 2 H s 15 -0.233082 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.462541D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.762917 6 Li s 102 0.401594 6 Li s + 14 -0.350651 1 Li s 94 0.291772 6 Li s + 10 -0.254731 1 Li s 6 -0.184478 1 Li s + 33 -0.140962 2 H s 53 -0.138948 4 H s + 95 0.133566 6 Li px 97 0.132289 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.277390D-01 + MO Center= -5.9D-01, -2.4D+00, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.852451 1 Li s 10 0.691342 1 Li s + 102 -0.343889 6 Li s 33 -0.240401 2 H s + 53 -0.231211 4 H s 100 -0.216393 6 Li py + 131 -0.215208 7 Li s 73 -0.207251 5 Li s + 98 0.161018 6 Li s 6 0.150540 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.204178D-01 + MO Center= -6.8D-01, -7.1D-01, -6.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.632422 1 Li s 10 0.514652 1 Li s + 131 -0.327833 7 Li s 73 -0.320607 5 Li s + 100 0.226433 6 Li py 53 -0.210623 4 H s + 33 -0.209506 2 H s 130 -0.179885 7 Li pz + 70 -0.175056 5 Li px 6 0.171390 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.088376D-01 + MO Center= 2.1D-02, -9.0D-01, 1.4D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.788357 5 Li s 131 -0.789431 7 Li s + 33 0.658367 2 H s 53 -0.651918 4 H s + 101 -0.405531 6 Li pz 99 0.395551 6 Li px + 17 0.372269 1 Li pz 15 -0.369752 1 Li px + 128 -0.236968 7 Li px 72 0.226099 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.029076D-01 + MO Center= -4.5D-01, -1.3D+00, -4.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.450401 7 Li py 71 0.442203 5 Li py + 101 0.212349 6 Li pz 99 -0.206355 6 Li px + 130 0.174123 7 Li pz 70 -0.171753 5 Li px + 67 0.154434 5 Li py 125 -0.153705 7 Li py + 103 -0.116313 6 Li px 123 -0.116414 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.294708D-02 + MO Center= 5.4D-01, -7.0D-01, 5.0D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.538167 6 Li s 14 -2.187276 1 Li s + 100 0.820577 6 Li py 43 -0.730528 3 H s + 150 0.643918 8 H s 12 -0.418257 1 Li py + 103 -0.400886 6 Li px 105 -0.396684 6 Li pz + 104 0.348394 6 Li py 15 -0.341633 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.808854D-02 + MO Center= 2.8D-02, -9.1D-01, -8.0D-03, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.599397 6 Li s 53 -1.062106 4 H s + 33 -1.032948 2 H s 14 -0.788020 1 Li s + 72 0.508215 5 Li pz 128 0.510754 7 Li px + 69 0.485506 5 Li s 127 0.480877 7 Li s + 101 -0.428834 6 Li pz 99 -0.417698 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.589642D-02 + MO Center= 4.0D-01, -1.2D+00, 3.6D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.731154 5 Li s 131 -1.577861 7 Li s + 33 1.296102 2 H s 53 -1.282128 4 H s + 99 0.843848 6 Li px 101 -0.823063 6 Li pz + 130 0.486131 7 Li pz 70 -0.459357 5 Li px + 76 0.423007 5 Li pz 74 -0.408511 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.483509D-02 + MO Center= 5.8D-02, -8.7D-01, 9.8D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.819656 6 Li s 131 -2.443770 7 Li s + 73 -2.187077 5 Li s 14 0.928577 1 Li s + 150 0.876482 8 H s 43 -0.819740 3 H s + 12 -0.759822 1 Li py 132 -0.646328 7 Li px + 127 -0.641556 7 Li s 104 0.630191 6 Li py + + Vector 19 Occ=0.000000D+00 E=-6.833602D-02 + MO Center= -2.9D-01, -6.7D-01, -3.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.156547 6 Li s 10 -0.975978 1 Li s + 129 -0.467559 7 Li py 71 -0.462762 5 Li py + 73 -0.452769 5 Li s 15 0.438423 1 Li px + 12 0.432614 1 Li py 53 -0.431328 4 H s + 105 -0.426182 6 Li pz 103 -0.422879 6 Li px + + Vector 20 Occ=0.000000D+00 E=-6.744925D-02 + MO Center= 1.3D+00, -5.0D-01, 1.3D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.805010 1 Li s 102 -8.841491 6 Li s + 15 1.506775 1 Li px 17 1.503628 1 Li pz + 150 -1.161792 8 H s 43 1.103959 3 H s + 53 -1.089799 4 H s 33 -1.077567 2 H s + 103 1.070363 6 Li px 105 1.054845 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.299705D-02 + MO Center= -2.0D-01, 5.2D-01, -1.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.521402 6 Li s 131 -3.482749 7 Li s + 73 -3.390221 5 Li s 98 2.580259 6 Li s + 53 -1.626173 4 H s 33 -1.595313 2 H s + 43 -1.339049 3 H s 150 0.945491 8 H s + 99 -0.915359 6 Li px 103 -0.903531 6 Li px + + Vector 22 Occ=0.000000D+00 E=-5.752360D-02 + MO Center= 6.0D-01, -2.4D-01, 6.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.573668 7 Li s 73 4.512639 5 Li s + 103 -1.690763 6 Li px 105 1.697455 6 Li pz + 132 -1.450659 7 Li px 76 1.440709 5 Li pz + 101 1.279548 6 Li pz 99 -1.248955 6 Li px + 72 0.805496 5 Li pz 128 -0.809386 7 Li px + + Vector 23 Occ=0.000000D+00 E=-5.328514D-02 + MO Center= -8.7D-02, -1.4D+00, -1.7D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.489528 6 Li s 14 -3.992866 1 Li s + 10 -1.848205 1 Li s 103 -1.248342 6 Li px + 105 -1.224757 6 Li pz 73 -1.198583 5 Li s + 131 -1.112690 7 Li s 150 0.564768 8 H s + 104 0.469737 6 Li py 127 0.448090 7 Li s + + Vector 24 Occ=0.000000D+00 E=-5.144341D-02 + MO Center= 1.3D+00, -6.6D-01, 1.3D+00, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.918534 6 Li s 14 12.934079 1 Li s + 98 -3.463942 6 Li s 10 2.858789 1 Li s + 103 2.804723 6 Li px 105 2.744919 6 Li pz + 15 2.150644 1 Li px 17 2.146354 1 Li pz + 43 1.582163 3 H s 150 -1.586360 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.858595D-02 + MO Center= -1.4D+00, 3.8D-02, -1.4D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.454330 7 Li s 73 2.346791 5 Li s + 132 -1.253993 7 Li px 76 1.217415 5 Li pz + 127 -1.092773 7 Li s 69 1.084175 5 Li s + 105 0.913578 6 Li pz 128 -0.894343 7 Li px + 72 0.885590 5 Li pz 103 -0.856626 6 Li px + + Vector 26 Occ=0.000000D+00 E=-4.721427D-02 + MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.186692 1 Li s 102 -3.780519 6 Li s + 10 3.044902 1 Li s 131 -2.914009 7 Li s + 73 -2.868824 5 Li s 16 1.259513 1 Li py + 15 1.177580 1 Li px 134 1.117189 7 Li pz + 17 1.107711 1 Li pz 74 1.077425 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.456784D-02 + MO Center= -7.5D-01, -2.3D+00, -7.7D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.813988 5 Li s 131 -3.796808 7 Li s + 103 -1.442445 6 Li px 105 1.418110 6 Li pz + 133 0.971864 7 Li py 75 -0.944765 5 Li py + 127 -0.830635 7 Li s 69 0.818945 5 Li s + 76 0.547383 5 Li pz 132 -0.539588 7 Li px + + Vector 28 Occ=0.000000D+00 E=-4.230530D-02 + MO Center= 5.0D-01, -1.3D+00, 4.5D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.184380 7 Li s 73 4.161925 5 Li s + 103 -2.072081 6 Li px 105 2.027817 6 Li pz + 76 1.495125 5 Li pz 132 -1.495747 7 Li px + 17 -0.729799 1 Li pz 134 0.711049 7 Li pz + 74 -0.694161 5 Li px 15 0.630811 1 Li px + + Vector 29 Occ=0.000000D+00 E=-3.636471D-02 + MO Center= -1.3D+00, -1.3D+00, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.096941 1 Li s 73 -11.023205 5 Li s + 131 -11.054907 7 Li s 102 9.143501 6 Li s + 16 3.997675 1 Li py 76 -2.594771 5 Li pz + 132 -2.585794 7 Li px 98 2.127977 6 Li s + 134 1.465066 7 Li pz 74 1.418331 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.595096D-02 + MO Center= 5.9D-01, -1.1D+00, 4.7D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.068979 1 Li s 102 -12.709112 6 Li s + 131 -4.296893 7 Li s 73 -4.023641 5 Li s + 103 2.410715 6 Li px 105 2.366027 6 Li pz + 104 2.218962 6 Li py 17 2.137245 1 Li pz + 10 2.041909 1 Li s 15 2.051864 1 Li px + + Vector 31 Occ=0.000000D+00 E=-3.177308D-02 + MO Center= 9.2D-03, -1.6D+00, 1.9D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.466052 1 Li s 131 -13.817219 7 Li s + 73 -13.167149 5 Li s 102 -8.037759 6 Li s + 10 5.131362 1 Li s 17 4.388884 1 Li pz + 15 4.226847 1 Li px 132 -3.462589 7 Li px + 76 -3.403794 5 Li pz 98 -2.935184 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.015007D-02 + MO Center= -1.5D+00, -1.2D+00, -1.8D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.814716 1 Li s 73 -5.383677 5 Li s + 131 -3.316557 7 Li s 102 3.162758 6 Li s + 76 -2.590077 5 Li pz 132 -2.309057 7 Li px + 15 2.248020 1 Li px 127 1.481606 7 Li s + 10 -1.373800 1 Li s 69 1.360995 5 Li s + + Vector 33 Occ=0.000000D+00 E=-2.645335D-02 + MO Center= -1.3D+00, -1.3D+00, -1.0D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -58.201578 7 Li s 73 56.712074 5 Li s + 17 24.858672 1 Li pz 15 -24.619153 1 Li px + 134 10.108027 7 Li pz 74 -9.722328 5 Li px + 132 -7.120071 7 Li px 76 6.932708 5 Li pz + 75 -4.863400 5 Li py 133 4.862913 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.524149D-02 + MO Center= 8.0D-01, -1.7D+00, 4.3D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 14.605514 7 Li s 73 -12.109648 5 Li s + 105 -5.189199 6 Li pz 103 4.660964 6 Li px + 14 -3.750287 1 Li s 17 -3.608643 1 Li pz + 15 3.169900 1 Li px 132 2.689853 7 Li px + 76 -2.367649 5 Li pz 53 1.819742 4 H s + + Vector 35 Occ=0.000000D+00 E=-2.482933D-02 + MO Center= 3.7D-01, -4.3D-01, 3.6D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.450182 1 Li s 73 -17.861678 5 Li s + 131 -14.269594 7 Li s 102 -5.971131 6 Li s + 74 4.460029 5 Li px 134 4.369201 7 Li pz + 98 3.412077 6 Li s 76 -3.081749 5 Li pz + 132 -2.255142 7 Li px 33 -2.243802 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.334312D-02 + MO Center= -1.1D+00, -9.2D-01, -7.8D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 50.213013 6 Li s 14 -41.456392 1 Li s + 17 -9.212316 1 Li pz 103 -8.673067 6 Li px + 105 -7.716603 6 Li pz 73 -7.147435 5 Li s + 15 -5.871732 1 Li px 150 -2.288148 8 H s + 43 2.240554 3 H s 131 -2.078257 7 Li s + + Vector 37 Occ=0.000000D+00 E=-2.281181D-02 + MO Center= -1.5D+00, -1.1D+00, -1.8D+00, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.221464 1 Li px 131 9.822802 7 Li s + 73 -9.117537 5 Li s 17 -8.417184 1 Li pz + 102 -6.395684 6 Li s 14 5.735621 1 Li s + 105 4.259636 6 Li pz 74 3.101285 5 Li px + 134 -3.020529 7 Li pz 53 2.757422 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.069047D-02 + MO Center= 1.1D+00, -8.2D-01, 1.1D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.121625 1 Li s 131 -15.443970 7 Li s + 73 -15.324012 5 Li s 98 -8.146125 6 Li s + 102 5.761426 6 Li s 10 5.038982 1 Li s + 16 4.115022 1 Li py 134 3.678476 7 Li pz + 74 3.618698 5 Li px 99 2.722099 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.544476D-02 + MO Center= -9.2D-01, 2.1D-01, -9.6D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.908456 1 Li s 73 -20.471139 5 Li s + 131 -19.502490 7 Li s 102 13.920129 6 Li s + 10 -4.605622 1 Li s 16 4.356092 1 Li py + 76 -4.306021 5 Li pz 74 4.203226 5 Li px + 134 4.133016 7 Li pz 132 -4.071109 7 Li px + + Vector 40 Occ=0.000000D+00 E=-1.296787D-02 + MO Center= -2.4D-01, 1.8D-01, 5.6D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.811387 7 Li s 73 17.503608 5 Li s + 15 -8.078756 1 Li px 17 8.049497 1 Li pz + 127 5.915345 7 Li s 69 -5.824008 5 Li s + 11 4.355146 1 Li px 13 -4.303315 1 Li pz + 134 4.109963 7 Li pz 74 -3.934199 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.196422D-02 + MO Center= -5.0D-01, -2.7D-02, -6.2D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.050280 1 Li s 98 -4.798601 6 Li s + 14 -4.625452 1 Li s 131 4.633498 7 Li s + 102 -4.107222 6 Li s 73 3.740006 5 Li s + 13 2.270136 1 Li pz 17 -2.166644 1 Li pz + 11 1.939067 1 Li px 150 1.938147 8 H s + + Vector 42 Occ=0.000000D+00 E=-2.870158D-03 + MO Center= -2.7D-01, -1.9D+00, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.971624 1 Li s 102 -3.996906 6 Li s + 131 -1.464657 7 Li s 73 -1.395802 5 Li s + 103 0.852499 6 Li px 100 0.829158 6 Li py + 105 0.829447 6 Li pz 15 0.819163 1 Li px + 33 0.811696 2 H s 17 0.796830 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 3.150454D-03 + MO Center= 9.2D-01, -3.0D-01, 1.0D+00, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.832381 1 Li s 102 -25.713660 6 Li s + 105 4.469306 6 Li pz 103 4.444250 6 Li px + 127 3.694422 7 Li s 69 3.480318 5 Li s + 17 3.117511 1 Li pz 98 3.052191 6 Li s + 33 -2.985564 2 H s 131 -2.712460 7 Li s + + Vector 44 Occ=0.000000D+00 E= 7.584853D-03 + MO Center= -4.5D-01, -2.6D+00, -2.0D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -28.420449 7 Li s 73 27.768992 5 Li s + 15 -13.334341 1 Li px 17 13.063395 1 Li pz + 33 -6.349465 2 H s 53 6.242897 4 H s + 134 4.537668 7 Li pz 74 -4.406367 5 Li px + 69 -4.259554 5 Li s 127 3.941234 7 Li s + + Vector 45 Occ=0.000000D+00 E= 8.618790D-03 + MO Center= -7.7D-01, -4.0D-01, -1.3D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.548639 1 Li s 102 -7.773733 6 Li s + 17 3.102714 1 Li pz 10 -2.869515 1 Li s + 73 2.208747 5 Li s 131 -2.185794 7 Li s + 98 -2.128763 6 Li s 72 1.806295 5 Li pz + 128 1.775973 7 Li px 53 1.701741 4 H s + + Vector 46 Occ=0.000000D+00 E= 9.308900D-03 + MO Center= -1.3D+00, -2.7D+00, -1.2D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 5.084058 1 Li pz 15 -4.542473 1 Li px + 131 -4.118542 7 Li s 73 4.081584 5 Li s + 103 2.291815 6 Li px 105 -1.939755 6 Li pz + 13 -1.256219 1 Li pz 69 1.254631 5 Li s + 14 1.224191 1 Li s 74 -1.195166 5 Li px + + Vector 47 Occ=0.000000D+00 E= 1.499203D-02 + MO Center= -6.8D-01, -9.4D-02, -7.5D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.730653 7 Li s 73 13.595410 5 Li s + 15 -4.323546 1 Li px 17 4.316999 1 Li pz + 53 2.619277 4 H s 33 -2.573029 2 H s + 134 2.339092 7 Li pz 74 -2.303095 5 Li px + 132 -2.171994 7 Li px 76 2.149562 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.827688D-02 + MO Center= 6.4D-01, -1.5D+00, 6.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.216825 6 Li s 73 -19.767232 5 Li s + 131 -19.555575 7 Li s 14 16.487276 1 Li s + 98 -6.791414 6 Li s 76 -4.859006 5 Li pz + 132 -4.787994 7 Li px 103 -3.106518 6 Li px + 105 -3.051090 6 Li pz 16 2.694433 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.340613D-02 + MO Center= -7.9D-01, -9.0D-01, -8.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.621217 1 Li s 102 -34.489240 6 Li s + 98 6.652222 6 Li s 15 6.591975 1 Li px + 17 6.219377 1 Li pz 10 -6.041116 1 Li s + 103 5.864873 6 Li px 105 5.821029 6 Li pz + 73 -4.788385 5 Li s 131 -4.469518 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.733387D-02 + MO Center= -2.6D-01, -1.2D+00, -3.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.538843 1 Li s 73 -6.441710 5 Li s + 131 -6.037149 7 Li s 102 3.019972 6 Li s + 98 2.784016 6 Li s 100 1.747761 6 Li py + 74 1.404187 5 Li px 72 -1.384458 5 Li pz + 128 -1.353293 7 Li px 134 1.358386 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.037204D-02 + MO Center= -2.1D-01, -9.7D-01, -3.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -2.884518 6 Li px 105 2.844296 6 Li pz + 73 2.776745 5 Li s 131 -2.772516 7 Li s + 69 -2.235680 5 Li s 127 2.219594 7 Li s + 101 -1.999764 6 Li pz 99 1.956413 6 Li px + 132 -1.902138 7 Li px 72 -1.887265 5 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.138194D-02 + MO Center= -7.1D-01, -1.3D+00, -4.9D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -38.975343 7 Li s 73 37.862937 5 Li s + 17 15.897860 1 Li pz 15 -15.348863 1 Li px + 134 6.104099 7 Li pz 74 -5.771802 5 Li px + 33 5.693849 2 H s 53 -5.266307 4 H s + 132 -4.777720 7 Li px 76 4.731299 5 Li pz + + Vector 53 Occ=0.000000D+00 E= 3.509381D-02 + MO Center= -3.5D-01, -2.4D+00, -5.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.981451 1 Li s 73 -11.887153 5 Li s + 102 -10.810206 6 Li s 131 -8.966838 7 Li s + 53 4.168991 4 H s 33 3.517158 2 H s + 98 -3.355835 6 Li s 15 3.019261 1 Li px + 74 2.559061 5 Li px 10 -2.330732 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.934293D-02 + MO Center= -9.8D-01, -1.1D+00, -1.0D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.755555 1 Li s 73 -13.449251 5 Li s + 131 -13.415325 7 Li s 10 -9.429084 1 Li s + 69 5.058890 5 Li s 127 4.933564 7 Li s + 53 -4.843462 4 H s 33 -4.467815 2 H s + 134 3.151031 7 Li pz 74 3.132581 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.397792D-02 + MO Center= -4.2D-01, -1.4D+00, -4.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.424558 6 Li s 53 -7.027877 4 H s + 14 -6.938570 1 Li s 33 -6.859291 2 H s + 73 5.513656 5 Li s 131 5.191128 7 Li s + 102 -4.328296 6 Li s 99 -2.293025 6 Li px + 101 -2.249942 6 Li pz 16 -2.224566 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.318005D-02 + MO Center= -1.0D-01, -8.6D-01, -2.1D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.392261 4 H s 33 5.224337 2 H s + 127 -4.761451 7 Li s 69 4.556914 5 Li s + 131 4.494788 7 Li s 73 -3.842398 5 Li s + 128 -1.729878 7 Li px 72 1.685890 5 Li pz + 130 1.485903 7 Li pz 70 -1.382021 5 Li px + + Vector 57 Occ=0.000000D+00 E= 7.414326D-02 + MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.175237 4 H s 33 -7.104515 2 H s + 10 6.574124 1 Li s 14 -3.738446 1 Li s + 13 2.260221 1 Li pz 11 2.186832 1 Li px + 94 1.810031 6 Li s 69 1.572188 5 Li s + 131 1.575655 7 Li s 127 1.514523 7 Li s + + Vector 58 Occ=0.000000D+00 E= 8.297520D-02 + MO Center= 1.5D-01, 6.8D-01, -1.4D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.927309 6 Li s 131 -8.372775 7 Li s + 69 -4.756226 5 Li s 14 -4.254040 1 Li s + 33 3.658335 2 H s 53 3.404375 4 H s + 13 -3.271304 1 Li pz 15 -3.032132 1 Li px + 150 -3.044590 8 H s 43 2.752561 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.335406D-02 + MO Center= -4.0D-01, -3.4D-01, -1.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.470156 6 Li s 73 9.101302 5 Li s + 127 5.391321 7 Li s 11 4.022970 1 Li px + 17 3.754411 1 Li pz 131 -3.325410 7 Li s + 14 3.217924 1 Li s 53 -2.747893 4 H s + 13 -2.718843 1 Li pz 69 -2.691434 5 Li s + + Vector 60 Occ=0.000000D+00 E= 9.125604D-02 + MO Center= 1.3D-01, 8.0D-01, 1.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.387609 1 Li s 102 -9.383210 6 Li s + 98 -4.775429 6 Li s 10 3.503734 1 Li s + 43 -3.177719 3 H s 150 3.082345 8 H s + 15 1.704814 1 Li px 101 1.675633 6 Li pz + 99 1.659462 6 Li px 42 1.650418 3 H s + + Vector 61 Occ=0.000000D+00 E= 1.009908D-01 + MO Center= -4.0D-01, -1.0D+00, -4.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.491401 4 H s 33 3.344764 2 H s + 127 -0.726115 7 Li s 69 0.688957 5 Li s + 32 -0.660218 2 H s 52 0.639233 4 H s + 87 -0.579847 5 Li dyz 142 0.570548 7 Li dxy + 13 -0.518224 1 Li pz 11 0.500833 1 Li px + + Vector 62 Occ=0.000000D+00 E= 1.204472D-01 + MO Center= -6.3D-01, -1.1D+00, -8.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -3.726112 5 Li s 131 -3.676599 7 Li s + 127 3.634615 7 Li s 53 3.565339 4 H s + 73 3.429676 5 Li s 33 -2.656433 2 H s + 13 -2.508675 1 Li pz 11 2.245187 1 Li px + 17 1.720894 1 Li pz 15 -1.625057 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.229206D-01 + MO Center= -3.1D-01, -1.3D+00, -6.7D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.087717 2 H s 10 4.029379 1 Li s + 53 -3.749650 4 H s 11 1.451470 1 Li px + 94 1.429937 6 Li s 102 -1.179038 6 Li s + 13 1.032189 1 Li pz 95 -0.949355 6 Li px + 73 0.941137 5 Li s 97 -0.887159 6 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.325283D-01 + MO Center= -8.9D-01, -1.2D+00, 4.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.225006 4 H s 33 -4.428498 2 H s + 13 1.520034 1 Li pz 11 -1.367260 1 Li px + 95 -0.903843 6 Li px 144 0.895426 7 Li dyy + 65 -0.840792 5 Li s 101 0.826954 6 Li pz + 123 0.785713 7 Li s 127 -0.742639 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.329805D-01 + MO Center= 2.5D-01, -1.1D+00, -1.2D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.715247 2 H s 98 -1.846155 6 Li s + 10 1.536580 1 Li s 102 -1.391314 6 Li s + 69 -1.151544 5 Li s 14 1.065977 1 Li s + 127 -0.965886 7 Li s 99 0.951973 6 Li px + 86 0.819613 5 Li dyy 6 -0.681237 1 Li s + + Vector 66 Occ=0.000000D+00 E= 1.460751D-01 + MO Center= -6.4D-01, -9.6D-01, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.359383 2 H s 53 3.316406 4 H s + 98 -3.254166 6 Li s 10 1.957692 1 Li s + 84 1.149137 5 Li dxy 145 1.145236 7 Li dyz + 127 -1.081826 7 Li s 69 -1.048916 5 Li s + 94 -0.903379 6 Li s 6 -0.757647 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.708830D-01 + MO Center= -3.5D-01, -9.6D-01, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.919320 6 Li s 14 -2.918363 1 Li s + 10 2.225902 1 Li s 98 -2.005624 6 Li s + 142 -0.855636 7 Li dxy 87 -0.850063 5 Li dyz + 13 0.771290 1 Li pz 11 0.767290 1 Li px + 103 -0.743637 6 Li px 105 -0.729856 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.764309D-01 + MO Center= 9.7D-02, -1.3D+00, 7.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.528526 4 H s 33 1.496353 2 H s + 32 1.127320 2 H s 52 -1.113273 4 H s + 131 1.079908 7 Li s 142 1.042970 7 Li dxy + 87 -1.033889 5 Li dyz 73 -1.022621 5 Li s + 116 -0.949690 6 Li dyz 113 0.922641 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.039009D-01 + MO Center= -4.8D-02, -1.2D+00, -7.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.793265 5 Li s 127 2.733657 7 Li s + 10 -2.397865 1 Li s 98 -1.579351 6 Li s + 72 1.152338 5 Li pz 128 1.118642 7 Li px + 53 -1.083290 4 H s 85 -0.979543 5 Li dxz + 143 -0.969660 7 Li dxz 114 -0.943164 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.218463D-01 + MO Center= -1.7D-01, -1.2D+00, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.714704 1 Li s 53 -3.294971 4 H s + 33 -3.214561 2 H s 131 -2.112125 7 Li s + 73 -2.008594 5 Li s 69 1.983908 5 Li s + 127 1.955246 7 Li s 6 1.189881 1 Li s + 115 0.997216 6 Li dyy 72 0.852012 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.248059D-01 + MO Center= 9.3D-02, -1.6D+00, 2.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.650080 2 H s 98 -9.336113 6 Li s + 53 8.531346 4 H s 14 4.262048 1 Li s + 73 -3.313357 5 Li s 94 -2.621360 6 Li s + 6 -2.249925 1 Li s 131 -2.083897 7 Li s + 99 2.010898 6 Li px 102 2.005103 6 Li s + + Vector 72 Occ=0.000000D+00 E= 2.260506D-01 + MO Center= -3.5D-01, -1.5D+00, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.711728 4 H s 131 -4.485204 7 Li s + 73 3.561287 5 Li s 33 -2.678145 2 H s + 17 2.308440 1 Li pz 15 -2.187010 1 Li px + 52 1.670758 4 H s 98 -1.552971 6 Li s + 7 -1.487806 1 Li px 97 1.332216 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.422180D-01 + MO Center= 1.3D-02, -1.1D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.945482 4 H s 33 3.820756 2 H s + 69 3.194580 5 Li s 127 -3.145861 7 Li s + 52 -1.877483 4 H s 131 1.859316 7 Li s + 32 1.788027 2 H s 73 -1.729590 5 Li s + 68 1.258843 5 Li pz 72 1.244536 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.566852D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.803391 2 H s 52 -1.793178 4 H s + 24 1.392082 1 Li dxx 29 -1.396652 1 Li dzz + 53 -1.212770 4 H s 33 0.974527 2 H s + 28 0.722604 1 Li dyz 124 -0.644397 7 Li px + 25 -0.640393 1 Li dxy 68 0.642312 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.605103D-01 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.691231 1 Li s 102 -4.049195 6 Li s + 25 1.529066 1 Li dxy 28 1.476303 1 Li dyz + 113 1.371376 6 Li dxy 116 1.354337 6 Li dyz + 53 -1.075970 4 H s 33 -1.014829 2 H s + 32 0.875841 2 H s 52 0.862634 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.745145D-01 + MO Center= 2.9D-01, -1.2D+00, 3.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.013780 6 Li s 94 -5.628771 6 Li s + 14 -4.909533 1 Li s 95 3.997627 6 Li px + 97 3.989162 6 Li pz 32 3.903200 2 H s + 52 3.882070 4 H s 33 3.748255 2 H s + 53 3.745803 4 H s 123 -2.740597 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.903368D-01 + MO Center= -5.0D-01, -1.2D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.893785 1 Li s 102 -11.479280 6 Li s + 10 -5.889365 1 Li s 6 -4.474036 1 Li s + 7 -4.057291 1 Li px 9 -3.993322 1 Li pz + 33 3.767902 2 H s 73 -3.429925 5 Li s + 97 -3.347384 6 Li pz 32 3.136813 2 H s + + Vector 78 Occ=0.000000D+00 E= 2.944738D-01 + MO Center= -3.3D-01, -1.4D+00, -5.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.185120 4 H s 131 -7.004111 7 Li s + 33 -6.023375 2 H s 52 5.995107 4 H s + 73 5.796060 5 Li s 32 -5.215559 2 H s + 95 -3.545054 6 Li px 68 -3.316184 5 Li pz + 65 -3.115008 5 Li s 69 -3.115259 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.197352D-01 + MO Center= -7.1D-01, -1.1D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.726527 5 Li s 131 -4.738204 7 Li s + 17 2.196762 1 Li pz 15 -2.169540 1 Li px + 69 -2.015470 5 Li s 127 1.971550 7 Li s + 9 -1.391121 1 Li pz 7 1.350124 1 Li px + 28 -1.349391 1 Li dyz 13 -1.325657 1 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.335177D-01 + MO Center= -6.8D-01, -9.2D-01, -7.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.274047 1 Li s 73 -6.620137 5 Li s + 131 -6.478740 7 Li s 102 4.692887 6 Li s + 10 -3.726602 1 Li s 65 2.859547 5 Li s + 123 2.765001 7 Li s 26 2.075577 1 Li dxz + 69 1.745482 5 Li s 127 1.611521 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.406459D-01 + MO Center= 2.3D-01, 2.1D+00, 2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.426346 1 Li s 102 -5.240028 6 Li s + 53 -2.402347 4 H s 98 2.391415 6 Li s + 33 -2.271286 2 H s 6 -1.537404 1 Li s + 97 -1.453924 6 Li pz 95 -1.430159 6 Li px + 131 -1.432303 7 Li s 73 -1.387439 5 Li s + + Vector 82 Occ=0.000000D+00 E= 3.536892D-01 + MO Center= -2.1D-01, -8.1D-01, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.431793 1 Li s 10 -3.094890 1 Li s + 53 -2.292277 4 H s 131 -2.235462 7 Li s + 33 -2.166651 2 H s 6 -1.990400 1 Li s + 73 -1.924514 5 Li s 127 1.493235 7 Li s + 69 1.433802 5 Li s 98 1.331080 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.596219D-01 + MO Center= -2.7D-01, -7.0D-01, -3.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.976753 5 Li s 131 -11.853664 7 Li s + 17 4.478731 1 Li pz 15 -4.433890 1 Li px + 53 -4.419693 4 H s 33 4.355408 2 H s + 52 -2.363845 4 H s 32 2.332804 2 H s + 65 -2.233676 5 Li s 123 2.174148 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.673351D-01 + MO Center= -2.6D-01, -1.0D+00, -1.0D+00, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.263776 5 Li py 14 -1.057911 1 Li s + 125 -1.010215 7 Li py 63 -0.923595 5 Li py + 71 -0.881870 5 Li py 127 -0.837379 7 Li s + 129 0.778319 7 Li py 121 0.761749 7 Li py + 11 -0.589275 1 Li px 28 0.495027 1 Li dyz + + Vector 85 Occ=0.000000D+00 E= 3.681728D-01 + MO Center= -7.1D-01, -3.5D-01, 3.8D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.812313 1 Li s 102 -3.675099 6 Li s + 53 -2.811621 4 H s 33 -2.650783 2 H s + 131 -2.293246 7 Li s 73 -1.933248 5 Li s + 117 1.242583 6 Li dzz 69 1.231812 5 Li s + 112 1.209760 6 Li dxx 6 -1.136974 1 Li s + + Vector 86 Occ=0.000000D+00 E= 3.757353D-01 + MO Center= -4.9D-01, -8.8D-01, -4.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.716751 1 Li s 131 -2.788612 7 Li s + 73 -2.622585 5 Li s 98 -2.505213 6 Li s + 94 -2.044739 6 Li s 33 1.933678 2 H s + 53 1.916068 4 H s 10 1.221116 1 Li s + 102 -1.030894 6 Li s 32 0.970005 2 H s + + Vector 87 Occ=0.000000D+00 E= 3.862676D-01 + MO Center= -3.1D-01, -9.8D-01, -2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.967906 6 Li s 73 -3.303244 5 Li s + 131 -3.267948 7 Li s 94 -2.539888 6 Li s + 117 1.980507 6 Li dzz 14 1.956421 1 Li s + 115 1.957047 6 Li dyy 53 -1.928503 4 H s + 112 1.926889 6 Li dxx 98 -1.888676 6 Li s + + Vector 88 Occ=0.000000D+00 E= 3.872372D-01 + MO Center= 1.2D-01, -1.2D+00, 2.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.663223 2 H s 53 -2.572667 4 H s + 13 -0.781346 1 Li pz 11 0.708391 1 Li px + 112 -0.669189 6 Li dxx 51 -0.659245 4 H s + 31 0.648777 2 H s 141 -0.626201 7 Li dxx + 101 -0.613037 6 Li pz 126 0.595963 7 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.913938D-01 + MO Center= 6.0D-01, -1.2D+00, 5.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.132335 6 Li s 14 2.077852 1 Li s + 96 1.458390 6 Li py 92 -1.090786 6 Li py + 100 -1.078354 6 Li py 123 -0.837963 7 Li s + 98 0.827121 6 Li s 65 -0.808219 5 Li s + 8 -0.737856 1 Li py 10 -0.706632 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.100460D-01 + MO Center= -4.8D-01, -1.1D+00, -4.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.499088 2 H s 52 -2.480806 4 H s + 97 -2.180311 6 Li pz 95 2.141145 6 Li px + 53 -2.116000 4 H s 33 1.975440 2 H s + 126 1.550637 7 Li pz 66 -1.515826 5 Li px + 146 -1.199198 7 Li dzz 83 1.192909 5 Li dxx + + Vector 91 Occ=0.000000D+00 E= 4.131636D-01 + MO Center= -8.5D-01, -1.5D+00, -8.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.642132 1 Li s 8 1.512933 1 Li py + 12 -1.158715 1 Li py 4 -1.139001 1 Li py + 73 0.806071 5 Li s 94 -0.809504 6 Li s + 131 0.748581 7 Li s 6 0.729674 1 Li s + 52 0.665000 4 H s 98 -0.633672 6 Li s + + Vector 92 Occ=0.000000D+00 E= 4.232780D-01 + MO Center= -6.5D-02, -1.5D+00, -9.1D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.170387 1 Li dxz 97 2.966745 6 Li pz + 95 2.892757 6 Li px 114 -2.584961 6 Li dxz + 53 2.502945 4 H s 9 2.378719 1 Li pz + 7 2.357438 1 Li px 33 2.247453 2 H s + 117 -2.003320 6 Li dzz 112 -1.991746 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.549787D-01 + MO Center= -6.8D-01, -1.4D+00, -5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.202596 4 H s 33 4.931399 2 H s + 26 -3.771864 1 Li dxz 52 3.539405 4 H s + 32 3.448426 2 H s 98 -3.058005 6 Li s + 124 -2.975204 7 Li px 68 -2.878661 5 Li pz + 141 -2.407597 7 Li dxx 146 -2.349022 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.631522D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.013719 7 Li s 73 1.978796 5 Li s + 17 0.611753 1 Li pz 15 -0.605532 1 Li px + 127 -0.449333 7 Li s 69 0.420432 5 Li s + 154 -0.407828 8 H px 156 0.407095 8 H pz + 47 -0.402972 3 H px 49 0.402152 3 H pz + + Vector 95 Occ=0.000000D+00 E= 4.709428D-01 + MO Center= -7.8D-01, -1.5D+00, -6.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.269258 2 H s 52 -4.753607 4 H s + 9 -4.280087 1 Li pz 7 3.973568 1 Li px + 131 3.211211 7 Li s 73 -3.121144 5 Li s + 13 2.360084 1 Li pz 11 -2.230332 1 Li px + 17 -2.029658 1 Li pz 69 2.018109 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.739450D-01 + MO Center= -4.1D-01, -6.2D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.227226 4 H s 24 3.850036 1 Li dxx + 32 -3.721480 2 H s 98 3.736144 6 Li s + 29 3.682368 1 Li dzz 7 3.369022 1 Li px + 53 -2.995603 4 H s 9 2.820412 1 Li pz + 33 -2.667497 2 H s 6 -2.090980 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.967704D-01 + MO Center= 3.7D-01, 2.8D+00, 3.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.453945 6 Li s 102 -2.275416 6 Li s + 53 -2.045402 4 H s 33 -2.025908 2 H s + 24 -1.997309 1 Li dxx 29 -1.994836 1 Li dzz + 95 -1.705855 6 Li px 97 -1.706695 6 Li pz + 7 -1.656668 1 Li px 9 -1.663673 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.027999D-01 + MO Center= 8.2D-03, -1.2D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.885070 5 Li s 123 -2.694141 7 Li s + 9 -2.527750 1 Li pz 7 2.399496 1 Li px + 88 -2.264557 5 Li dzz 68 -2.045865 5 Li pz + 141 2.012147 7 Li dxx 83 -1.981180 5 Li dxx + 97 -1.907457 6 Li pz 146 1.809918 7 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.132581D-01 + MO Center= 1.5D-01, -1.2D+00, 2.6D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -3.385217 6 Li dxx 95 3.360457 6 Li px + 32 3.338685 2 H s 117 -3.252727 6 Li dzz + 52 3.190470 4 H s 97 3.128318 6 Li pz + 26 2.421692 1 Li dxz 123 -2.295136 7 Li s + 65 -2.053184 5 Li s 6 1.876779 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.327256D-01 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.781781 6 Li s 14 -5.990410 1 Li s + 149 3.811762 8 H s 42 -3.758145 3 H s + 150 -3.307974 8 H s 43 3.173614 3 H s + 73 -1.387007 5 Li s 131 -1.325464 7 Li s + 103 -1.314679 6 Li px 105 -1.305198 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.703876D-01 + MO Center= -3.7D-01, -1.6D+00, 1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.990954 2 H s 52 -5.049300 4 H s + 123 -1.946309 7 Li s 95 1.769598 6 Li px + 124 -1.775053 7 Li px 33 -1.743198 2 H s + 97 -1.732370 6 Li pz 65 1.716507 5 Li s + 9 1.439784 1 Li pz 68 1.434616 5 Li pz + + Vector 102 Occ=0.000000D+00 E= 5.774128D-01 + MO Center= 3.1D-01, -1.6D+00, -3.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.242819 4 H s 94 -3.991621 6 Li s + 32 3.428063 2 H s 6 -3.128483 1 Li s + 98 3.112325 6 Li s 53 -3.062732 4 H s + 102 -3.037691 6 Li s 33 -2.837551 2 H s + 24 2.133802 1 Li dxx 29 2.122986 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.919034D-01 + MO Center= 1.0D-01, -1.3D+00, -1.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.911419 4 H s 32 2.731014 2 H s + 131 -1.971454 7 Li s 73 1.923904 5 Li s + 65 1.275730 5 Li s 123 -1.201598 7 Li s + 127 1.196269 7 Li s 69 -1.127776 5 Li s + 17 0.885156 1 Li pz 97 -0.872167 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.194393D-01 + MO Center= -1.0D-02, -1.3D+00, 9.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.796058 6 Li s 32 2.767556 2 H s + 52 2.476266 4 H s 14 -1.849833 1 Li s + 123 -1.230457 7 Li s 65 -1.160920 5 Li s + 95 1.164176 6 Li px 124 -1.115446 7 Li px + 68 -1.093635 5 Li pz 97 1.029080 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.703496D-01 + MO Center= -3.9D-01, -1.5D+00, -3.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.624480 4 H s 32 3.428431 2 H s + 9 -2.032169 1 Li pz 7 1.919730 1 Li px + 29 -1.488128 1 Li dzz 24 1.388984 1 Li dxx + 97 -1.256245 6 Li pz 95 1.084811 6 Li px + 53 -0.927466 4 H s 39 -0.867990 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.001020D-01 + MO Center= 1.4D-01, -1.3D+00, 8.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.201013 7 Li s 65 -1.057164 5 Li s + 112 -0.815332 6 Li dxx 59 -0.769827 4 H pz + 117 0.765099 6 Li dzz 69 -0.753820 5 Li s + 37 0.743241 2 H px 127 0.699883 7 Li s + 97 -0.622777 6 Li pz 144 -0.565431 7 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.170705D-01 + MO Center= -2.2D-01, -1.3D+00, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.367370 1 Li s 32 -2.185449 2 H s + 52 -2.150603 4 H s 102 2.109151 6 Li s + 33 2.006920 2 H s 53 1.927063 4 H s + 98 -1.852523 6 Li s 7 1.201275 1 Li px + 14 -1.198099 1 Li s 9 1.109432 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.247415D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.184015 6 Li s 41 -0.743026 3 H s + 148 -0.745855 8 H s 47 0.654045 3 H px + 49 0.655066 3 H pz 154 -0.651412 8 H px + 156 -0.652374 8 H pz 98 -0.647776 6 Li s + 42 0.625181 3 H s 149 0.604964 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.472611D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848520 3 H px 49 -0.846375 3 H pz + 154 -0.845691 8 H px 156 0.843315 8 H pz + 69 -0.185334 5 Li s 127 0.178551 7 Li s + 72 -0.064686 5 Li pz 99 0.060167 6 Li px + 128 0.060035 7 Li px 101 -0.057325 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.503672D-01 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.188392 8 H py 48 1.178564 3 H py + 98 -1.077054 6 Li s 10 0.618057 1 Li s + 14 -0.478813 1 Li s 53 0.479585 4 H s + 33 0.461088 2 H s 32 -0.368088 2 H s + 52 -0.355108 4 H s 6 0.289870 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.701867D-01 + MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.768709 7 Li s 65 1.609415 5 Li s + 53 -1.577133 4 H s 33 -1.497041 2 H s + 94 -1.241205 6 Li s 69 1.067622 5 Li s + 127 1.036516 7 Li s 115 0.965872 6 Li dyy + 6 -0.958252 1 Li s 146 -0.636292 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.072434D+00 + MO Center= -9.8D-02, -8.5D-01, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.017186 5 Li dxy 139 -0.786329 7 Li dyz + 81 0.723958 5 Li dyz 52 -0.719355 4 H s + 32 0.617102 2 H s 136 -0.585738 7 Li dxy + 53 -0.537612 4 H s 77 -0.454329 5 Li dxx + 84 -0.453093 5 Li dxy 87 -0.391245 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.078857D+00 + MO Center= 9.1D-01, -8.5D-01, -2.3D+00, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.917018 5 Li dxz 80 -0.749270 5 Li dyy + 78 0.703575 5 Li dxy 6 0.614766 1 Li s + 131 0.582214 7 Li s 77 0.573259 5 Li dxx + 33 0.413116 2 H s 13 -0.405427 1 Li pz + 85 -0.407324 5 Li dxz 86 0.400079 5 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.080248D+00 + MO Center= -1.5D+00, -8.6D-01, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.972413 5 Li dxy 137 -0.925890 7 Li dxz + 53 -0.859316 4 H s 14 -0.735869 1 Li s + 138 0.657933 7 Li dyy 127 0.593370 7 Li s + 140 -0.538638 7 Li dzz 102 0.504277 6 Li s + 136 0.487474 7 Li dxy 131 0.468907 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.081181D+00 + MO Center= -2.0D+00, -8.7D-01, 6.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.670867 1 Li s 139 -1.537073 7 Li dyz + 33 1.007254 2 H s 6 -0.794553 1 Li s + 145 0.765158 7 Li dyz 78 -0.759077 5 Li dxy + 98 -0.761003 6 Li s 73 -0.738416 5 Li s + 102 -0.538110 6 Li s 137 -0.503407 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.112925D+00 + MO Center= 3.4D-02, -9.2D-01, -1.1D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.008810 4 H s 52 0.903259 4 H s + 82 -0.765435 5 Li dzz 32 -0.759230 2 H s + 33 -0.721046 2 H s 65 0.715187 5 Li s + 123 -0.700790 7 Li s 81 -0.693846 5 Li dyz + 86 -0.690278 5 Li dyy 97 0.605430 6 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.116374D+00 + MO Center= -1.0D+00, -9.5D-01, -4.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.236085 1 Li s 98 1.051531 6 Li s + 33 -0.989211 2 H s 94 -0.825465 6 Li s + 136 0.770872 7 Li dxy 10 -0.764388 1 Li s + 32 -0.734979 2 H s 135 0.715716 7 Li dxx + 73 -0.604327 5 Li s 112 0.593009 6 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.118405D+00 + MO Center= -1.6D-01, -1.1D+00, -1.9D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.002373 1 Li s 14 -2.898258 1 Li s + 65 -2.318804 5 Li s 123 -2.132861 7 Li s + 10 1.867134 1 Li s 98 -1.820234 6 Li s + 102 1.485376 6 Li s 94 -1.391560 6 Li s + 53 1.180907 4 H s 27 -1.128045 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.125969D+00 + MO Center= 2.0D-01, -1.1D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.104106 4 H s 65 -2.785530 5 Li s + 123 2.695291 7 Li s 33 -2.111072 2 H s + 52 2.070488 4 H s 32 -1.649868 2 H s + 131 -1.497573 7 Li s 127 1.369546 7 Li s + 69 -1.338808 5 Li s 97 1.183818 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.128522D+00 + MO Center= -5.1D-01, -1.1D+00, 3.0D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.224985 2 H s 53 2.316185 4 H s + 94 -2.325648 6 Li s 98 -2.071446 6 Li s + 123 -1.839617 7 Li s 14 1.651262 1 Li s + 73 -1.595984 5 Li s 10 -1.536171 1 Li s + 32 1.492197 2 H s 102 1.437404 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.146808D+00 + MO Center= 7.4D-01, -1.4D+00, 6.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.349290 6 Li dyz 14 1.271647 1 Li s + 107 -1.247125 6 Li dxy 102 -0.967387 6 Li s + 116 0.876232 6 Li dyz 113 0.829332 6 Li dxy + 6 -0.679565 1 Li s 52 -0.634976 4 H s + 69 0.594561 5 Li s 32 -0.487868 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.149443D+00 + MO Center= -7.1D-01, -9.6D-01, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.555944 7 Li s 73 1.543353 5 Li s + 9 -0.990839 1 Li pz 7 0.962831 1 Li px + 127 0.954113 7 Li s 69 -0.927165 5 Li s + 85 0.906869 5 Li dxz 143 -0.907746 7 Li dxz + 79 -0.789219 5 Li dxz 137 0.776792 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.158474D+00 + MO Center= -3.9D-01, -1.6D+00, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.259305 6 Li s 6 1.150557 1 Li s + 108 0.994004 6 Li dxz 32 0.976113 2 H s + 19 -0.904996 1 Li dxy 52 0.908704 4 H s + 22 -0.899661 1 Li dyz 112 -0.818269 6 Li dxx + 117 -0.790676 6 Li dzz 10 -0.677403 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.162150D+00 + MO Center= -2.7D-01, -1.5D+00, -3.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.095997 6 Li s 6 1.924448 1 Li s + 14 -1.328483 1 Li s 108 1.149761 6 Li dxz + 22 1.010279 1 Li dyz 19 0.999129 1 Li dxy + 53 -0.944130 4 H s 65 0.877488 5 Li s + 114 -0.805967 6 Li dxz 123 0.744608 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.163449D+00 + MO Center= 8.6D-01, -1.5D+00, 8.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.786562 2 H s 53 -1.591864 4 H s + 107 1.407958 6 Li dxy 32 1.313636 2 H s + 110 -1.280456 6 Li dyz 52 -1.184902 4 H s + 113 -0.780702 6 Li dxy 127 -0.748952 7 Li s + 116 0.726243 6 Li dyz 124 -0.653838 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.197984D+00 + MO Center= -2.0D-01, -1.5D+00, -2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.092389 6 Li s 6 -5.224682 1 Li s + 14 2.580534 1 Li s 27 1.899005 1 Li dyy + 102 -1.878040 6 Li s 115 -1.849592 6 Li dyy + 10 -1.814706 1 Li s 98 1.514621 6 Li s + 117 -1.366235 6 Li dzz 112 -1.338615 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.214505D+00 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.510751 7 Li s 65 -1.403950 5 Li s + 22 1.373293 1 Li dyz 131 -1.350686 7 Li s + 19 -1.328421 1 Li dxy 73 1.324110 5 Li s + 28 -1.128128 1 Li dyz 25 1.099730 1 Li dxy + 7 0.751620 1 Li px 9 -0.751304 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.267601D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.112710 5 Li s 131 -1.074006 7 Li s + 52 0.968420 4 H s 32 -0.956056 2 H s + 18 -0.882744 1 Li dxx 23 0.875679 1 Li dzz + 17 0.684523 1 Li pz 15 -0.678657 1 Li px + 53 -0.649099 4 H s 33 0.641633 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.288634D+00 + MO Center= -7.5D-01, -1.5D+00, -7.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.063679 7 Li s 65 3.972485 5 Li s + 94 -3.654648 6 Li s 14 3.064366 1 Li s + 26 1.581132 1 Li dxz 131 -1.493869 7 Li s + 73 -1.450393 5 Li s 20 -1.363342 1 Li dxz + 115 1.350218 6 Li dyy 112 1.243021 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338134D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.491962 3 H s 148 -6.488689 8 H s + 47 2.844772 3 H px 49 2.851245 3 H pz + 154 2.846747 8 H px 156 2.853165 8 H pz + 102 -1.790848 6 Li s 14 1.352061 1 Li s + 149 -1.059818 8 H s 42 1.051337 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.370015D+00 + MO Center= -2.7D-01, -1.3D+00, -2.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.224882 5 Li s 123 5.150438 7 Li s + 83 -1.968732 5 Li dxx 146 -1.950851 7 Li dzz + 86 -1.912199 5 Li dyy 144 -1.889245 7 Li dyy + 88 -1.728332 5 Li dzz 141 -1.703975 7 Li dxx + 98 -1.613356 6 Li s 82 -1.306316 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.410940D+00 + MO Center= -2.2D-01, -1.1D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.723622 5 Li s 123 -11.691826 7 Li s + 83 -4.109565 5 Li dxx 146 4.107516 7 Li dzz + 88 -4.034198 5 Li dzz 141 4.020146 7 Li dxx + 86 -3.925236 5 Li dyy 144 3.916189 7 Li dyy + 82 -2.220241 5 Li dzz 135 2.218188 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.454693D+00 + MO Center= -6.2D-01, -9.3D-01, -5.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.952634 7 Li s 65 13.814634 5 Li s + 141 -5.076732 7 Li dxx 88 -5.033315 5 Li dzz + 6 4.786610 1 Li s 146 -4.657240 7 Li dzz + 83 -4.605610 5 Li dxx 144 -4.619002 7 Li dyy + 86 -4.577229 5 Li dyy 138 -2.505785 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.474243D+00 + MO Center= -1.9D-01, -1.1D+00, -2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.171681 5 Li s 123 -10.917148 7 Li s + 88 -3.904287 5 Li dzz 141 3.811747 7 Li dxx + 83 -3.621952 5 Li dxx 86 -3.540372 5 Li dyy + 146 3.545108 7 Li dzz 144 3.456941 7 Li dyy + 77 -1.992007 5 Li dxx 80 -1.987703 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.515484D+00 + MO Center= 3.6D-01, -1.5D+00, 3.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.919860 6 Li s 6 11.722615 1 Li s + 112 -6.669690 6 Li dxx 117 -6.700674 6 Li dzz + 115 -6.177368 6 Li dyy 24 -3.993483 1 Li dxx + 29 -4.008278 1 Li dzz 123 -3.907522 7 Li s + 27 -3.802199 1 Li dyy 65 -3.807301 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.576137D+00 + MO Center= -4.4D-01, -1.6D+00, -4.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.151858 1 Li s 94 -11.393987 6 Li s + 24 -7.262785 1 Li dxx 29 -7.260407 1 Li dzz + 27 -6.341119 1 Li dyy 112 4.645390 6 Li dxx + 117 4.631517 6 Li dzz 115 3.902340 6 Li dyy + 21 -3.691813 1 Li dyy 2 -3.501574 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.241326D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.029914 6 Li s 14 -1.788597 1 Li s + 41 -1.435573 3 H s 148 -1.410206 8 H s + 40 1.125409 3 H s 147 1.119015 8 H s + 42 1.021351 3 H s 149 1.016747 8 H s + 98 -0.572936 6 Li s 150 -0.472517 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.366160D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.701814 3 H s 148 -3.710684 8 H s + 102 3.592687 6 Li s 14 -2.367910 1 Li s + 149 2.016882 8 H s 42 -2.001646 3 H s + 150 -1.487649 8 H s 43 1.444391 3 H s + 147 1.102465 8 H s 40 -1.096131 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.379824D+00 + MO Center= -4.6D-02, -1.5D+00, 1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.829659 2 H s 52 3.650057 4 H s + 31 -2.143095 2 H s 51 -2.021266 4 H s + 30 1.212105 2 H s 50 1.141471 4 H s + 124 -0.868986 7 Li px 33 -0.861451 2 H s + 68 -0.827147 5 Li pz 53 -0.747742 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.411376D+00 + MO Center= 1.1D-01, -1.5D+00, -1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.059624 4 H s 32 3.773342 2 H s + 51 2.138697 4 H s 31 -2.007035 2 H s + 50 -1.209003 4 H s 30 1.137422 2 H s + 97 -1.070384 6 Li pz 95 0.961406 6 Li px + 68 0.875041 5 Li pz 124 -0.813382 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.229810D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.552670 3 H s 102 -0.550255 6 Li s + 148 0.549698 8 H s 44 0.521719 3 H px + 46 0.522890 3 H pz 151 -0.521433 8 H px + 153 -0.522620 8 H pz 47 -0.387718 3 H px + 49 -0.388594 3 H pz 154 0.388177 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540513D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.868640 7 Li s 73 0.852278 5 Li s + 44 0.590224 3 H px 151 0.592252 8 H px + 46 -0.588789 3 H pz 153 -0.590734 8 H pz + 17 0.292494 1 Li pz 15 -0.289278 1 Li px + 47 -0.284336 3 H px 49 0.283679 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.559139D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.053250 6 Li s 45 -0.840317 3 H py + 152 -0.832875 8 H py 53 -0.757738 4 H s + 33 -0.745052 2 H s 48 0.413160 3 H py + 155 0.409439 8 H py 94 0.321413 6 Li s + 99 -0.279624 6 Li px 101 -0.276254 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.704975D+00 + MO Center= 4.8D-02, -1.5D+00, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.879007 4 H py 35 0.863893 2 H py + 32 -0.715771 2 H s 52 0.699651 4 H s + 58 0.563615 4 H py 38 -0.555014 2 H py + 73 -0.306756 5 Li s 53 0.291450 4 H s + 131 0.291941 7 Li s 33 -0.277400 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.734272D+00 + MO Center= 1.2D-02, -1.4D+00, 5.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.888188 2 H py 55 -0.871325 4 H py + 32 0.851113 2 H s 52 0.830365 4 H s + 38 0.591117 2 H py 58 0.578842 4 H py + 53 0.561568 4 H s 33 0.549977 2 H s + 6 -0.441177 1 Li s 14 -0.435477 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817624D+00 + MO Center= -1.0D-01, -1.5D+00, 8.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.517132 1 Li s 36 -0.863530 2 H pz + 54 -0.793777 4 H px 10 -0.651606 1 Li s + 39 0.649274 2 H pz 9 0.609182 1 Li pz + 57 0.596465 4 H px 32 -0.564349 2 H s + 7 0.559699 1 Li px 102 0.502787 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.840324D+00 + MO Center= 1.1D-01, -1.5D+00, -6.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.944501 4 H s 54 -0.929174 4 H px + 32 0.901901 2 H s 36 0.854784 2 H pz + 7 0.732990 1 Li px 57 0.720195 4 H px + 9 -0.697705 1 Li pz 39 -0.663097 2 H pz + 73 -0.529211 5 Li s 131 0.524319 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.841479D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.642776 3 H px 46 -0.640903 3 H pz + 151 -0.640353 8 H px 153 0.638543 8 H pz + 47 -0.466692 3 H px 49 0.465311 3 H pz + 154 0.465042 8 H px 156 -0.463747 8 H pz + 69 0.076950 5 Li s 127 -0.074889 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843211D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911514 8 H py 45 0.903421 3 H py + 155 0.663273 8 H py 48 -0.658191 3 H py + 98 0.290498 6 Li s 10 -0.224112 1 Li s + 6 -0.138840 1 Li s 94 0.082992 6 Li s + 150 -0.074970 8 H s 14 0.073934 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.974690D+00 + MO Center= -1.6D-01, -1.5D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.135406 7 Li s 65 -1.013057 5 Li s + 34 -0.962464 2 H px 37 0.864429 2 H px + 56 0.833514 4 H pz 59 -0.749823 4 H pz + 73 0.330739 5 Li s 144 -0.321152 7 Li dyy + 95 0.316273 6 Li px 131 -0.314897 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.982808D+00 + MO Center= 2.6D-01, -1.5D+00, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.494905 6 Li s 65 -1.259108 5 Li s + 123 -1.021742 7 Li s 56 0.880861 4 H pz + 59 -0.790467 4 H pz 34 0.728273 2 H px + 115 -0.710819 6 Li dyy 37 -0.656150 2 H px + 112 -0.558913 6 Li dxx 6 0.541532 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.297070D+00 + MO Center= -3.0D-01, -1.1D+00, -1.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.005858 7 Li s 65 2.893935 5 Li s + 94 2.834336 6 Li s 6 -1.276883 1 Li s + 118 -0.946027 7 Li s 60 -0.906637 5 Li s + 89 -0.843129 6 Li s 144 -0.761626 7 Li dyy + 146 -0.744394 7 Li dzz 86 -0.733186 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317264D+00 + MO Center= -6.0D-01, -8.7D-01, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.277177 5 Li s 123 -3.195407 7 Li s + 60 -1.151883 5 Li s 118 1.128650 7 Li s + 131 -1.113947 7 Li s 73 1.104889 5 Li s + 61 0.916403 5 Li s 119 -0.899408 7 Li s + 86 -0.841108 5 Li dyy 83 -0.835154 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.356018D+00 + MO Center= -6.6D-01, -1.4D+00, -6.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.217950 1 Li s 123 1.351476 7 Li s + 65 1.313745 5 Li s 1 -1.251044 1 Li s + 94 -1.075557 6 Li s 2 1.044783 1 Li s + 102 -0.975614 6 Li s 14 0.856160 1 Li s + 27 -0.806186 1 Li dyy 24 -0.755780 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.415851D+00 + MO Center= 1.7D-01, -1.5D+00, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.889574 6 Li s 6 2.807935 1 Li s + 89 -1.194521 6 Li s 90 1.031603 6 Li s + 1 -0.904974 1 Li s 111 -0.752779 6 Li dzz + 27 -0.746053 1 Li dyy 106 -0.747899 6 Li dxx + 24 -0.741177 1 Li dxx 29 -0.740677 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.034655D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.632330 3 H s 148 -1.631272 8 H s + 102 -1.157001 6 Li s 47 0.937533 3 H px + 49 0.939656 3 H pz 154 0.937471 8 H px + 156 0.939579 8 H pz 44 -0.824211 3 H px + 46 -0.826073 3 H pz 151 -0.824176 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.763 0.913 0.724 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.895 0.741 0.882 0.957 0.967 0.931 0.737 0.860 0.627 0.751 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 30 29 + overlap 0.773 0.696 0.683 0.591 0.654 0.710 0.802 0.697 0.729 0.683 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.646 0.819 0.646 0.641 0.616 0.714 0.842 0.849 0.940 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 49 47 48 50 + overlap 0.903 0.618 0.704 0.852 0.690 0.910 0.719 0.855 0.705 0.973 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 55 56 54 59 57 58 60 + overlap 0.940 0.859 0.870 0.710 0.946 0.681 0.762 0.929 0.762 0.959 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.970 0.932 0.918 0.944 0.953 0.985 0.985 0.991 0.988 0.937 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.933 0.960 0.933 0.890 0.975 0.979 0.973 0.969 0.988 0.744 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 86 88 87 87 84 89 90 + overlap 0.923 0.797 0.842 0.558 0.835 0.655 0.556 0.745 0.664 0.880 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.768 0.833 0.997 0.933 0.996 0.980 0.995 0.998 0.986 0.993 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.997 0.995 0.999 1.000 0.997 0.996 0.999 1.000 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 118 117 119 125 + overlap 0.997 0.915 0.605 0.726 0.868 0.693 0.687 0.635 0.811 0.736 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 117 122 123 126 127 128 129 130 + overlap 0.544 0.660 0.557 0.776 0.767 0.846 0.957 0.962 0.984 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.982 0.936 0.980 0.931 0.989 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.996 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48686379 y = -1.66540175 z = -0.49805619 + + moments of inertia (a.u.) + ------------------ + 570.236817145676 -29.389822756739 204.400246232086 + -29.389822756739 702.521359426846 -27.407670640041 + 204.400246232086 -27.407670640041 562.724386068329 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.428432 4.267057 1.331892 -5.170517 + 1 0 1 0 -2.099381 8.229733 6.572008 -16.901122 + 1 0 0 1 0.431377 4.362803 1.353380 -5.284805 + + 2 2 0 0 3.383916 -90.453374 -65.235726 159.073016 + 2 1 1 0 -0.379158 -20.298319 -15.259555 35.178717 + 2 1 0 1 -16.514222 36.010323 34.384440 -86.908985 + 2 0 2 0 -11.084238 -116.200250 -107.102188 212.218200 + 2 0 1 1 -0.474851 -20.133363 -15.065998 34.724510 + 2 0 0 2 3.592124 -92.467802 -66.581299 162.641225 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.029488 -3.078053 -2.014351 0.000926 -0.000362 0.000955 + 2 h -2.046703 -2.810761 2.187048 -0.000666 -0.000122 -0.000046 + 3 h 0.713792 8.052474 0.740267 -0.000423 -0.000030 -0.000425 + 4 h 2.155129 -2.771619 -2.065023 -0.000435 -0.000179 0.000251 + 5 li 3.071774 -1.587886 -5.687962 0.000455 0.000494 -0.000465 + 6 li 1.954123 -2.823617 1.889564 -0.000332 -0.000076 -0.000818 + 7 li -5.605049 -1.632039 3.142984 0.000103 0.000350 0.000175 + 8 h 1.833186 7.993569 1.862199 0.000372 -0.000075 0.000373 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -29.70832917 -2.2D-05 0.00095 0.00045 0.02584 0.05507 196.9 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 197.1 + Time prior to 1st pass: 197.1 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7083479292 -4.55D+01 4.23D-05 8.68D-07 197.3 + 2.84D-05 8.53D-07 + d= 0,ls=0.0,diis 2 -29.7083479385 -9.26D-09 9.50D-05 4.34D-07 197.6 + 7.63D-06 1.67D-07 + d= 0,ls=0.0,diis 3 -29.7083397756 8.16D-06 8.05D-05 3.00D-06 197.8 + 5.37D-06 9.46D-07 + d= 0,ls=0.0,diis 4 -29.7083488624 -9.09D-06 1.09D-05 7.21D-08 198.0 + 1.91D-06 3.20D-08 + d= 0,ls=0.0,diis 5 -29.7083490353 -1.73D-07 2.57D-06 3.62D-09 198.2 + 4.59D-07 1.56D-09 + + + Total DFT energy = -29.708349035254 + One electron energy = -70.298319538844 + Coulomb energy = 30.670137435457 + Exchange-Corr. energy = -5.829818615674 + Nuclear repulsion energy = 15.749651683807 + + Numeric. integr. density = 15.000000842902 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782389D+00 + MO Center= 1.6D+00, -8.5D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587426 5 Li s 61 0.435408 5 Li s + 65 0.092603 5 Li s 73 -0.060042 5 Li s + 88 -0.039636 5 Li dzz 83 -0.037900 5 Li dxx + 86 -0.036378 5 Li dyy 131 0.026760 7 Li s + 53 0.026249 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781964D+00 + MO Center= -3.0D+00, -8.7D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587395 7 Li s 119 0.435442 7 Li s + 123 0.092163 7 Li s 131 -0.060537 7 Li s + 141 -0.039528 7 Li dxx 146 -0.037886 7 Li dzz + 144 -0.036271 7 Li dyy 73 0.026967 5 Li s + 33 0.025406 2 H s + + Vector 3 Occ=1.000000D+00 E=-1.772197D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587353 6 Li s 90 0.435018 6 Li s + 94 0.079383 6 Li s 112 -0.041371 6 Li dxx + 117 -0.041575 6 Li dzz 115 -0.035439 6 Li dyy + 102 -0.033551 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752274D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588168 1 Li s 2 0.430299 1 Li s + 6 0.115148 1 Li s 24 -0.051306 1 Li dxx + 29 -0.051257 1 Li dzz 14 -0.046623 1 Li s + 27 -0.044899 1 Li dyy 10 0.027300 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.419467D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246753 3 H s 148 0.246846 8 H s + 42 0.191146 3 H s 149 0.186861 8 H s + 40 0.182149 3 H s 147 0.182133 8 H s + 102 0.057594 6 Li s 98 0.042600 6 Li s + 10 -0.035364 1 Li s 14 -0.030703 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.929387D-01 + MO Center= -2.8D-02, -1.4D+00, -3.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.279722 4 H s 32 0.276214 2 H s + 94 0.240811 6 Li s 6 0.197954 1 Li s + 31 0.168233 2 H s 51 0.168890 4 H s + 30 0.113379 2 H s 50 0.113798 4 H s + 123 0.104966 7 Li s 65 0.103778 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.657928D-01 + MO Center= -4.4D-02, -1.4D+00, -3.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.325962 2 H s 52 -0.327034 4 H s + 31 0.187349 2 H s 51 -0.186902 4 H s + 123 0.148299 7 Li s 65 -0.145803 5 Li s + 30 0.122847 2 H s 50 -0.122509 4 H s + 73 0.082889 5 Li s 131 -0.083238 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.611203D-01 + MO Center= -1.5D+00, -9.0D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.290843 1 Li s 102 -0.254612 6 Li s + 65 0.235727 5 Li s 123 0.230943 7 Li s + 6 0.209669 1 Li s 69 0.203586 5 Li s + 127 0.201089 7 Li s 98 -0.199038 6 Li s + 94 -0.144374 6 Li s 7 -0.136083 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.468427D-01 + MO Center= -1.3D+00, -6.3D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.433735 5 Li s 131 -0.433812 7 Li s + 65 0.322218 5 Li s 123 -0.319941 7 Li s + 69 0.293151 5 Li s 127 -0.292494 7 Li s + 68 -0.176840 5 Li pz 124 0.177588 7 Li px + 53 -0.154416 4 H s 33 0.153583 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.333077D-01 + MO Center= 3.7D-01, -8.0D-01, 3.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.763240 1 Li s 102 -0.688009 6 Li s + 10 0.392992 1 Li s 98 -0.351065 6 Li s + 127 -0.351916 7 Li s 69 -0.346458 5 Li s + 6 0.270331 1 Li s 94 -0.222111 6 Li s + 123 -0.165550 7 Li s 65 -0.164185 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.214326D-01 + MO Center= -2.6D-01, -2.3D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.507157 6 Li s 14 0.489936 1 Li s + 98 0.438072 6 Li s 73 -0.405661 5 Li s + 131 -0.398727 7 Li s 100 -0.207395 6 Li py + 129 -0.140508 7 Li py 71 -0.139407 5 Li py + 67 -0.130110 5 Li py 8 -0.127997 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.175383D-01 + MO Center= 4.9D-01, -8.9D-01, 4.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.490023 6 Li s 73 -0.710778 5 Li s + 131 -0.708623 7 Li s 10 0.305359 1 Li s + 98 0.305901 6 Li s 99 0.245295 6 Li px + 94 0.242790 6 Li s 101 0.239772 6 Li pz + 53 -0.236298 4 H s 33 -0.227857 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.135198D-01 + MO Center= 2.5D-01, -8.7D-01, 2.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.843062 5 Li s 131 -1.849462 7 Li s + 17 0.719864 1 Li pz 15 -0.708229 1 Li px + 33 0.414520 2 H s 53 -0.410407 4 H s + 101 -0.322533 6 Li pz 99 0.316172 6 Li px + 130 -0.308163 7 Li pz 70 0.304467 5 Li px + + Vector 14 Occ=0.000000D+00 E=-9.794946D-02 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.394613 7 Li py 71 0.390934 5 Li py + 131 -0.347045 7 Li s 73 0.335239 5 Li s + 17 0.213556 1 Li pz 15 -0.211490 1 Li px + 67 0.187328 5 Li py 125 -0.184431 7 Li py + 75 0.176434 5 Li py 133 -0.176596 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.892128D-02 + MO Center= 6.8D-01, -1.0D+00, 6.6D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.175450 1 Li s 102 -2.332071 6 Li s + 100 -0.725287 6 Li py 104 -0.600194 6 Li py + 43 0.522687 3 H s 150 -0.512103 8 H s + 15 0.491656 1 Li px 17 0.471096 1 Li pz + 73 -0.449361 5 Li s 131 -0.427123 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.290862D-02 + MO Center= 2.6D-01, -1.1D+00, 2.2D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.975764 5 Li s 131 0.949853 7 Li s + 102 -0.759008 6 Li s 53 -0.677340 4 H s + 33 -0.662294 2 H s 128 0.437247 7 Li px + 72 0.431177 5 Li pz 76 0.384677 5 Li pz + 132 0.380569 7 Li px 100 -0.369391 6 Li py + + Vector 17 Occ=0.000000D+00 E=-7.757814D-02 + MO Center= -3.2D-01, -3.2D-01, -6.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.743943 1 Li s 102 -0.807970 6 Li s + 69 -0.798736 5 Li s 53 0.702284 4 H s + 127 -0.701463 7 Li s 131 -0.675251 7 Li s + 17 0.663520 1 Li pz 12 -0.619740 1 Li py + 16 -0.543939 1 Li py 104 0.505921 6 Li py + + Vector 18 Occ=0.000000D+00 E=-7.732048D-02 + MO Center= 5.2D-01, -1.2D+00, 8.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.703581 2 H s 53 -1.526671 4 H s + 73 -0.930046 5 Li s 131 0.783101 7 Li s + 101 -0.766611 6 Li pz 99 0.679371 6 Li px + 15 0.592290 1 Li px 103 0.556849 6 Li px + 14 0.542484 1 Li s 128 -0.532346 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.168817D-02 + MO Center= -9.2D-01, -8.0D-01, -9.2D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.904693 6 Li s 14 -4.194415 1 Li s + 73 -2.103863 5 Li s 131 -2.030205 7 Li s + 103 -1.146658 6 Li px 105 -1.133810 6 Li pz + 150 0.768445 8 H s 43 -0.682795 3 H s + 98 -0.603388 6 Li s 17 -0.457935 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.087863D-02 + MO Center= -8.2D-01, -1.7D+00, -8.0D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.372157 1 Li s 131 -3.256085 7 Li s + 73 -3.204109 5 Li s 53 -1.441337 4 H s + 33 -1.398687 2 H s 98 1.305445 6 Li s + 15 0.865453 1 Li px 17 0.858665 1 Li pz + 10 -0.851678 1 Li s 99 -0.654521 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.831512D-02 + MO Center= 6.6D-01, -1.7D+00, 5.9D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.609763 6 Li s 98 1.496791 6 Li s + 14 0.991820 1 Li s 69 0.714364 5 Li s + 127 0.696799 7 Li s 10 -0.688720 1 Li s + 73 -0.544224 5 Li s 12 -0.521070 1 Li py + 11 -0.480900 1 Li px 13 -0.464185 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.715736D-02 + MO Center= -1.8D+00, 8.6D-01, -1.7D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.830015 5 Li s 131 -4.843716 7 Li s + 127 1.172808 7 Li s 69 -1.162628 5 Li s + 15 -0.767298 1 Li px 17 0.765967 1 Li pz + 103 -0.707917 6 Li px 105 0.710489 6 Li pz + 134 0.581430 7 Li pz 76 0.570393 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.244103D-02 + MO Center= -6.6D-01, -6.2D-01, -7.3D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.915781 5 Li s 131 -1.883807 7 Li s + 105 1.469256 6 Li pz 103 -1.461119 6 Li px + 132 -1.069990 7 Li px 76 1.064193 5 Li pz + 74 0.929901 5 Li px 134 -0.907453 7 Li pz + 13 -0.829928 1 Li pz 11 0.810740 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.165762D-02 + MO Center= -1.2D+00, 5.4D-01, -1.1D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.953909 6 Li s 73 -2.794381 5 Li s + 131 -2.799134 7 Li s 10 2.661179 1 Li s + 14 2.287198 1 Li s 98 1.280178 6 Li s + 76 -1.100071 5 Li pz 132 -1.094363 7 Li px + 134 0.945476 7 Li pz 74 0.920877 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.864788D-02 + MO Center= -9.0D-01, -1.9D+00, -8.8D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.669779 6 Li s 131 -2.643651 7 Li s + 73 -2.597335 5 Li s 15 -1.644056 1 Li px + 17 -1.618308 1 Li pz 14 1.411293 1 Li s + 98 -0.859720 6 Li s 74 0.631934 5 Li px + 134 0.621026 7 Li pz 69 0.523781 5 Li s + + Vector 26 Occ=0.000000D+00 E=-5.533532D-02 + MO Center= -7.1D-01, -2.5D+00, -7.8D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.375524 6 Li px 105 -1.273559 6 Li pz + 73 -1.129853 5 Li s 131 1.063897 7 Li s + 75 1.049123 5 Li py 133 -1.013259 7 Li py + 69 -0.953757 5 Li s 127 0.958026 7 Li s + 17 0.939572 1 Li pz 15 -0.841025 1 Li px + + Vector 27 Occ=0.000000D+00 E=-5.484461D-02 + MO Center= 2.8D-02, 1.4D-01, 5.7D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.190929 6 Li s 14 -17.063158 1 Li s + 105 -4.126550 6 Li pz 103 -4.098275 6 Li px + 15 -3.719650 1 Li px 73 -3.558162 5 Li s + 131 -3.542653 7 Li s 17 -3.510083 1 Li pz + 98 3.000963 6 Li s 10 -2.874909 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.092693D-02 + MO Center= -1.9D-01, -1.7D+00, -2.1D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.334485 1 Li pz 15 6.079437 1 Li px + 73 -3.866863 5 Li s 131 3.760559 7 Li s + 103 -2.814021 6 Li px 105 2.703780 6 Li pz + 132 -1.804581 7 Li px 76 1.756022 5 Li pz + 133 -0.944671 7 Li py 75 0.927050 5 Li py + + Vector 29 Occ=0.000000D+00 E=-4.627990D-02 + MO Center= 1.1D-01, -1.8D+00, 8.2D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.288681 6 Li s 14 -7.310888 1 Li s + 73 -4.015331 5 Li s 131 -3.951980 7 Li s + 98 2.390133 6 Li s 103 -2.187163 6 Li px + 105 -2.138158 6 Li pz 76 -1.728243 5 Li pz + 132 -1.726665 7 Li px 104 -1.646140 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.318357D-02 + MO Center= -8.1D-01, -7.7D-01, -8.2D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.876201 1 Li s 131 -11.376996 7 Li s + 73 -11.235144 5 Li s 102 -9.861877 6 Li s + 16 5.449585 1 Li py 17 3.117880 1 Li pz + 15 3.083696 1 Li px 134 2.216514 7 Li pz + 10 2.152812 1 Li s 74 2.136112 5 Li px + + Vector 31 Occ=0.000000D+00 E=-3.980465D-02 + MO Center= -1.0D-01, -1.4D+00, -2.0D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -2.446489 1 Li px 14 2.398483 1 Li s + 17 -2.329598 1 Li pz 134 2.112781 7 Li pz + 74 2.075563 5 Li px 131 -1.988680 7 Li s + 104 -1.938878 6 Li py 73 -1.808041 5 Li s + 98 1.741133 6 Li s 102 1.592886 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.537458D-02 + MO Center= -5.8D-01, -1.9D+00, -7.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 51.343508 1 Li s 73 -23.175184 5 Li s + 131 -15.964982 7 Li s 102 -11.850840 6 Li s + 15 6.204114 1 Li px 74 4.216400 5 Li px + 10 4.193389 1 Li s 76 -3.928192 5 Li pz + 132 -3.167954 7 Li px 134 3.046487 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.490786D-02 + MO Center= -6.1D-01, -1.8D+00, -3.0D-01, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -59.851927 7 Li s 73 55.469157 5 Li s + 17 26.879349 1 Li pz 15 -25.808217 1 Li px + 134 10.596184 7 Li pz 74 -9.614749 5 Li px + 132 -5.944369 7 Li px 76 5.328804 5 Li pz + 14 4.868018 1 Li s 133 4.881852 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.319423D-02 + MO Center= 1.8D+00, -9.9D-01, -9.1D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 33.351462 5 Li s 131 -22.175101 7 Li s + 17 11.758913 1 Li pz 15 -11.679242 1 Li px + 14 -9.032222 1 Li s 74 -6.811253 5 Li px + 76 5.272765 5 Li pz 134 4.268364 7 Li pz + 132 -2.940622 7 Li px 53 2.846437 4 H s + + Vector 35 Occ=0.000000D+00 E=-3.280326D-02 + MO Center= -2.0D+00, -1.2D+00, 6.8D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.137769 1 Li s 131 -25.754795 7 Li s + 102 13.743969 6 Li s 73 -13.543133 5 Li s + 134 5.689898 7 Li pz 132 -5.048627 7 Li px + 74 3.190746 5 Li px 16 3.141947 1 Li py + 76 -3.108297 5 Li pz 15 -3.031841 1 Li px + + Vector 36 Occ=0.000000D+00 E=-3.149876D-02 + MO Center= -4.5D-01, -1.1D+00, -5.2D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.188715 7 Li s 73 20.011352 5 Li s + 105 6.013444 6 Li pz 103 -5.882901 6 Li px + 76 4.863014 5 Li pz 132 -4.878912 7 Li px + 17 4.099502 1 Li pz 15 -3.916391 1 Li px + 75 -1.561391 5 Li py 133 1.516627 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.833214D-02 + MO Center= -4.2D-01, -2.2D-01, -3.8D-01, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.656590 1 Li s 102 -46.234016 6 Li s + 103 7.764786 6 Li px 17 7.614461 1 Li pz + 105 7.617361 6 Li pz 15 7.217562 1 Li px + 10 -2.633467 1 Li s 43 -2.470788 3 H s + 131 -2.058465 7 Li s 150 2.050995 8 H s + + Vector 38 Occ=0.000000D+00 E=-2.452328D-02 + MO Center= 2.3D+00, -7.4D-01, 2.3D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.360253 6 Li s 14 -6.554734 1 Li s + 10 -4.682612 1 Li s 131 4.257009 7 Li s + 73 3.707572 5 Li s 53 -3.675829 4 H s + 33 -3.588244 2 H s 99 -3.111711 6 Li px + 101 -3.098577 6 Li pz 16 -2.259536 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.268223D-02 + MO Center= -1.1D+00, 3.1D-02, -1.0D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.392428 1 Li s 73 -22.029108 5 Li s + 131 -21.265682 7 Li s 102 20.698641 6 Li s + 10 -5.590754 1 Li s 76 -4.961524 5 Li pz + 132 -4.751383 7 Li px 74 4.075766 5 Li px + 134 4.092061 7 Li pz 105 -3.559312 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.624158D-02 + MO Center= -3.1D-01, 2.9D-01, -2.2D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.820220 7 Li s 73 12.634531 5 Li s + 127 6.103930 7 Li s 69 -6.022996 5 Li s + 17 5.090644 1 Li pz 15 -5.059924 1 Li px + 13 -4.169752 1 Li pz 11 4.094690 1 Li px + 134 2.951826 7 Li pz 74 -2.872879 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.377856D-02 + MO Center= 9.2D-01, 1.4D+00, 9.2D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.142859 6 Li s 14 -12.685311 1 Li s + 10 -4.457662 1 Li s 98 3.657110 6 Li s + 103 -2.915504 6 Li px 105 -2.894128 6 Li pz + 150 -1.992939 8 H s 11 -1.457164 1 Li px + 13 -1.428170 1 Li pz 99 -1.294894 6 Li px + + Vector 42 Occ=0.000000D+00 E= 1.944447D-03 + MO Center= 1.9D-01, -6.5D-01, 1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.041595 1 Li s 102 -10.711559 6 Li s + 73 -4.245463 5 Li s 131 -3.757340 7 Li s + 69 2.623575 5 Li s 127 2.506102 7 Li s + 15 2.427069 1 Li px 98 -2.063245 6 Li s + 105 2.036795 6 Li pz 17 2.026271 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.723504D-03 + MO Center= 5.1D-01, -2.4D+00, 4.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.483931 6 Li s 73 -6.223465 5 Li s + 131 -5.930081 7 Li s 14 -4.153491 1 Li s + 33 3.283510 2 H s 53 3.164149 4 H s + 98 -3.161203 6 Li s 127 -3.032363 7 Li s + 69 -2.998903 5 Li s 103 -2.965058 6 Li px + + Vector 44 Occ=0.000000D+00 E= 7.790909D-03 + MO Center= -4.7D-01, -2.2D+00, -4.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.000393 7 Li s 73 18.378914 5 Li s + 17 11.073712 1 Li pz 15 -10.622234 1 Li px + 134 3.559033 7 Li pz 74 -3.437912 5 Li px + 33 -3.283920 2 H s 53 3.153313 4 H s + 13 -2.915843 1 Li pz 11 2.783093 1 Li px + + Vector 45 Occ=0.000000D+00 E= 9.994075D-03 + MO Center= -2.8D-01, 1.9D-01, -3.4D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.175640 6 Li s 14 -14.543452 1 Li s + 98 -6.637874 6 Li s 103 -3.438634 6 Li px + 105 -3.405490 6 Li pz 53 2.647080 4 H s + 33 2.504967 2 H s 15 -1.929132 1 Li px + 131 -1.780348 7 Li s 17 -1.458942 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.401842D-02 + MO Center= -1.0D+00, -2.6D+00, -1.0D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.738794 7 Li s 73 6.300597 5 Li s + 53 3.536477 4 H s 33 -3.494628 2 H s + 105 2.318325 6 Li pz 103 -2.259373 6 Li px + 69 -2.226920 5 Li s 127 2.209300 7 Li s + 132 -1.517919 7 Li px 76 1.440404 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.702237D-02 + MO Center= -3.0D-01, -7.5D-01, -3.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.391429 1 Li s 73 -12.452322 5 Li s + 131 -12.138223 7 Li s 102 -11.247390 6 Li s + 10 -5.462057 1 Li s 15 4.905537 1 Li px + 17 4.611944 1 Li pz 76 -3.045246 5 Li pz + 132 -3.030165 7 Li px 16 2.540462 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.925846D-02 + MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.080871 5 Li s 131 -7.915656 7 Li s + 33 -6.353011 2 H s 53 6.325226 4 H s + 127 3.789906 7 Li s 69 -3.759897 5 Li s + 15 -2.490825 1 Li px 17 2.386730 1 Li pz + 76 1.506645 5 Li pz 132 -1.432882 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.514679D-02 + MO Center= -1.8D-01, -1.5D+00, -1.8D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.945742 6 Li s 14 -19.478943 1 Li s + 98 -9.196730 6 Li s 10 7.287826 1 Li s + 131 -6.226478 7 Li s 73 -5.913411 5 Li s + 103 -4.764047 6 Li px 105 -4.654075 6 Li pz + 15 -3.784027 1 Li px 17 -3.596075 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.889489D-02 + MO Center= -2.7D-01, -9.1D-01, -3.0D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.639935 6 Li s 98 3.490565 6 Li s + 73 -1.719996 5 Li s 100 1.705923 6 Li py + 131 -1.482070 7 Li s 128 -1.447488 7 Li px + 72 -1.414390 5 Li pz 127 -1.224422 7 Li s + 71 -1.155507 5 Li py 129 -1.133266 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.943906D-02 + MO Center= -3.9D-01, -8.4D-01, -5.5D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.415126 7 Li s 73 5.384942 5 Li s + 17 3.754230 1 Li pz 15 -3.601840 1 Li px + 74 -2.237313 5 Li px 134 2.213803 7 Li pz + 101 1.839929 6 Li pz 99 -1.788388 6 Li px + 103 1.758947 6 Li px 105 -1.704005 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.084464D-02 + MO Center= -1.5D+00, -2.3D+00, -6.0D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.307629 1 Li s 131 -21.418677 7 Li s + 73 -6.406978 5 Li s 102 -6.075698 6 Li s + 17 4.989763 1 Li pz 10 -4.220176 1 Li s + 134 4.189648 7 Li pz 132 -3.207927 7 Li px + 127 3.058145 7 Li s 98 -2.971756 6 Li s + + Vector 53 Occ=0.000000D+00 E= 4.114545D-02 + MO Center= -6.3D-02, -9.3D-01, -9.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.442700 5 Li s 131 -30.355660 7 Li s + 15 -13.300163 1 Li px 17 12.639868 1 Li pz + 14 -7.377798 1 Li s 74 -5.552753 5 Li px + 69 -5.016736 5 Li s 76 5.001266 5 Li pz + 134 4.303619 7 Li pz 53 -4.225864 4 H s + + Vector 54 Occ=0.000000D+00 E= 4.550899D-02 + MO Center= -1.2D+00, -7.9D-01, -1.2D+00, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.974725 1 Li s 131 -11.535855 7 Li s + 73 -11.444758 5 Li s 102 8.300145 6 Li s + 10 -6.393961 1 Li s 69 3.229538 5 Li s + 127 3.176868 7 Li s 16 3.152917 1 Li py + 98 -3.149527 6 Li s 12 -2.682024 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.498053D-02 + MO Center= 2.1D-02, -1.1D+00, 9.2D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.512167 4 H s 33 5.402892 2 H s + 127 -3.297453 7 Li s 69 3.087928 5 Li s + 128 -1.629746 7 Li px 72 1.571920 5 Li pz + 131 1.387318 7 Li s 32 -1.310178 2 H s + 52 1.311513 4 H s 101 -1.184326 6 Li pz + + Vector 56 Occ=0.000000D+00 E= 5.822685D-02 + MO Center= 2.4D-01, -1.7D+00, 1.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.649812 4 H s 33 9.294299 2 H s + 98 -7.472976 6 Li s 14 -6.434914 1 Li s + 10 4.782106 1 Li s 69 -4.328884 5 Li s + 127 -4.307554 7 Li s 131 3.753469 7 Li s + 73 3.521006 5 Li s 99 2.140569 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.123451D-02 + MO Center= -8.7D-01, -1.3D+00, -8.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.416213 7 Li s 73 9.310858 5 Li s + 69 -6.070417 5 Li s 127 6.007186 7 Li s + 13 -4.567243 1 Li pz 17 4.471570 1 Li pz + 11 4.401091 1 Li px 15 -4.416209 1 Li px + 130 -2.363636 7 Li pz 70 2.328440 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.651530D-02 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.372965 4 H s 33 -7.297956 2 H s + 10 6.829968 1 Li s 102 -5.253553 6 Li s + 11 2.720340 1 Li px 13 2.517800 1 Li pz + 73 2.013949 5 Li s 127 1.946475 7 Li s + 69 1.699862 5 Li s 131 1.618976 7 Li s + + Vector 59 Occ=0.000000D+00 E= 8.319237D-02 + MO Center= 5.1D-01, 2.8D+00, 5.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.385093 6 Li s 14 -6.299398 1 Li s + 73 -4.397948 5 Li s 131 -4.127567 7 Li s + 150 -4.130141 8 H s 43 3.790413 3 H s + 103 -2.615110 6 Li px 105 -2.594490 6 Li pz + 149 2.373813 8 H s 42 -2.274018 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.385456D-02 + MO Center= 1.9D-01, 2.3D-01, 2.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.409139 1 Li s 102 -7.377497 6 Li s + 98 -4.508633 6 Li s 10 3.740789 1 Li s + 43 -2.687064 3 H s 150 2.584278 8 H s + 99 1.748067 6 Li px 101 1.722325 6 Li pz + 32 -1.533136 2 H s 52 -1.488319 4 H s + + Vector 61 Occ=0.000000D+00 E= 1.002104D-01 + MO Center= -3.8D-01, -1.0D+00, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.632020 4 H s 33 2.613784 2 H s + 73 1.059724 5 Li s 131 -1.013648 7 Li s + 52 0.866378 4 H s 32 -0.824088 2 H s + 13 -0.606100 1 Li pz 11 0.517410 1 Li px + 14 -0.512474 1 Li s 87 -0.491688 5 Li dyz + + Vector 62 Occ=0.000000D+00 E= 1.213379D-01 + MO Center= -4.3D-01, -1.2D+00, -9.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.731973 7 Li s 73 -4.340736 5 Li s + 53 -4.286342 4 H s 69 3.787634 5 Li s + 127 -3.415081 7 Li s 13 2.543076 1 Li pz + 17 -2.320336 1 Li pz 33 2.295863 2 H s + 11 -2.093456 1 Li px 15 1.999023 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.222224D-01 + MO Center= -4.6D-01, -1.3D+00, 4.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.780224 2 H s 53 3.617350 4 H s + 14 2.586729 1 Li s 10 -2.405869 1 Li s + 127 -1.642668 7 Li s 73 -1.608781 5 Li s + 94 -1.442007 6 Li s 11 -1.424650 1 Li px + 95 1.109612 6 Li px 15 1.099764 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.325829D-01 + MO Center= -5.9D-02, -1.4D+00, -1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.083822 2 H s 53 -6.053098 4 H s + 131 1.179549 7 Li s 73 -1.129285 5 Li s + 97 -1.063850 6 Li pz 95 1.054837 6 Li px + 13 -0.996926 1 Li pz 123 -0.981625 7 Li s + 65 0.963830 5 Li s 11 0.952683 1 Li px + + Vector 65 Occ=0.000000D+00 E= 1.386405D-01 + MO Center= -5.3D-01, -1.1D+00, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.236120 1 Li s 53 1.847374 4 H s + 33 1.683601 2 H s 102 -1.626179 6 Li s + 98 -1.527832 6 Li s 69 -0.730290 5 Li s + 7 -0.712262 1 Li px 6 -0.706879 1 Li s + 127 -0.709147 7 Li s 9 -0.700182 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.548450D-01 + MO Center= -5.8D-01, -9.9D-01, -5.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.772642 6 Li s 53 -2.548831 4 H s + 33 -2.518350 2 H s 10 -2.284153 1 Li s + 84 -1.111342 5 Li dxy 145 -1.112337 7 Li dyz + 69 0.958159 5 Li s 127 0.953696 7 Li s + 14 0.835579 1 Li s 94 0.719145 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.776612D-01 + MO Center= -3.4D-01, -9.8D-01, -3.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.620350 1 Li s 102 -4.224822 6 Li s + 10 -2.282625 1 Li s 98 1.975851 6 Li s + 53 -1.176920 4 H s 33 -1.111273 2 H s + 6 0.961631 1 Li s 142 0.823555 7 Li dxy + 103 0.804220 6 Li px 87 0.799006 5 Li dyz + + Vector 68 Occ=0.000000D+00 E= 1.812489D-01 + MO Center= 1.3D-01, -1.2D+00, 7.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.219763 4 H s 33 1.188384 2 H s + 87 -0.978693 5 Li dyz 142 0.957754 7 Li dxy + 116 -0.941394 6 Li dyz 113 0.911002 6 Li dxy + 32 0.764309 2 H s 52 -0.765812 4 H s + 84 -0.531199 5 Li dxy 145 0.516656 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 2.051207D-01 + MO Center= -1.7D-02, -1.3D+00, -3.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.898650 5 Li s 127 2.864028 7 Li s + 53 -2.478379 4 H s 33 -2.278362 2 H s + 10 -2.115075 1 Li s 94 1.455241 6 Li s + 72 1.128635 5 Li pz 128 1.105210 7 Li px + 102 -1.093665 6 Li s 14 -0.978287 1 Li s + + Vector 70 Occ=0.000000D+00 E= 2.214083D-01 + MO Center= 2.8D-01, -1.2D+00, 2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.128199 1 Li s 98 -2.889025 6 Li s + 73 -2.705286 5 Li s 131 -2.691927 7 Li s + 69 1.436969 5 Li s 127 1.384265 7 Li s + 115 1.239833 6 Li dyy 72 0.818191 5 Li pz + 128 0.802322 7 Li px 76 -0.777007 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.241706D-01 + MO Center= -1.6D-01, -1.5D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.898877 2 H s 53 9.902046 4 H s + 98 -9.334811 6 Li s 14 2.899285 1 Li s + 102 2.835687 6 Li s 94 -2.708200 6 Li s + 6 -2.590697 1 Li s 73 -2.514303 5 Li s + 131 -2.341365 7 Li s 123 -1.916549 7 Li s + + Vector 72 Occ=0.000000D+00 E= 2.258747D-01 + MO Center= -5.0D-01, -1.3D+00, -5.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.768113 4 H s 131 -3.489560 7 Li s + 73 3.270695 5 Li s 33 -3.220493 2 H s + 17 2.063379 1 Li pz 15 -2.010017 1 Li px + 7 -1.103532 1 Li px 9 1.076925 1 Li pz + 145 -0.864268 7 Li dyz 84 0.852573 5 Li dxy + + Vector 73 Occ=0.000000D+00 E= 2.431173D-01 + MO Center= -7.2D-02, -1.3D+00, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.175954 4 H s 33 4.033604 2 H s + 69 2.581023 5 Li s 127 -2.550703 7 Li s + 52 -2.431783 4 H s 32 2.307220 2 H s + 68 1.333849 5 Li pz 97 -1.287464 6 Li pz + 124 -1.293481 7 Li px 65 1.239610 5 Li s + + Vector 74 Occ=0.000000D+00 E= 2.454588D-01 + MO Center= -7.7D-01, -1.4D+00, -7.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.797107 4 H s 32 1.761443 2 H s + 53 -1.134920 4 H s 24 1.080426 1 Li dxx + 29 -1.082415 1 Li dzz 131 1.020377 7 Li s + 73 -0.933257 5 Li s 28 0.833205 1 Li dyz + 33 0.816135 2 H s 25 -0.796203 1 Li dxy + + Vector 75 Occ=0.000000D+00 E= 2.617089D-01 + MO Center= -2.0D-01, -1.5D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.411130 1 Li s 102 -4.674403 6 Li s + 25 1.477806 1 Li dxy 28 1.447680 1 Li dyz + 32 1.428747 2 H s 113 1.397375 6 Li dxy + 116 1.393192 6 Li dyz 52 1.377841 4 H s + 6 -0.911947 1 Li s 131 -0.818455 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.843345D-01 + MO Center= 4.9D-01, -1.2D+00, 5.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.091238 6 Li s 94 -5.922903 6 Li s + 14 -5.615978 1 Li s 97 4.289624 6 Li pz + 95 4.214110 6 Li px 52 3.608117 4 H s + 32 3.425719 2 H s 53 3.431433 4 H s + 33 3.220168 2 H s 7 2.483969 1 Li px + + Vector 77 Occ=0.000000D+00 E= 2.922261D-01 + MO Center= -5.5D-01, -1.2D+00, -4.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.105923 1 Li s 102 -10.128276 6 Li s + 10 -6.653072 1 Li s 6 -4.415592 1 Li s + 7 -3.841246 1 Li px 9 -3.756884 1 Li pz + 73 -3.358776 5 Li s 131 -3.085482 7 Li s + 33 2.901063 2 H s 98 2.897914 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.034217D-01 + MO Center= -2.7D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.499916 4 H s 33 7.263076 2 H s + 52 -5.983169 4 H s 32 5.921394 2 H s + 131 5.022297 7 Li s 73 -4.633580 5 Li s + 95 3.518109 6 Li px 97 -3.435565 6 Li pz + 124 -3.257393 7 Li px 127 -3.236559 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.133509D-01 + MO Center= -7.6D-01, -1.1D+00, -7.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.055167 5 Li s 131 -4.048672 7 Li s + 17 1.906810 1 Li pz 15 -1.874503 1 Li px + 69 -1.799388 5 Li s 127 1.752166 7 Li s + 9 -1.509500 1 Li pz 7 1.459179 1 Li px + 28 -1.358372 1 Li dyz 25 1.328537 1 Li dxy + + Vector 80 Occ=0.000000D+00 E= 3.409260D-01 + MO Center= -7.4D-01, -1.2D+00, -7.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.487430 1 Li s 131 -5.860564 7 Li s + 73 -5.756219 5 Li s 10 -4.377189 1 Li s + 65 3.092136 5 Li s 123 3.099347 7 Li s + 102 2.921911 6 Li s 69 2.883334 5 Li s + 127 2.864422 7 Li s 26 2.419564 1 Li dxz + + Vector 81 Occ=0.000000D+00 E= 3.441657D-01 + MO Center= 3.6D-01, 2.7D+00, 3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.902360 6 Li s 14 -5.361607 1 Li s + 53 2.695939 4 H s 33 2.665517 2 H s + 98 -2.239325 6 Li s 95 1.693123 6 Li px + 97 1.672589 6 Li pz 42 1.474809 3 H s + 149 1.386831 8 H s 103 -1.238982 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.611727D-01 + MO Center= -6.2D-01, -7.0D-01, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.302207 2 H s 53 2.288895 4 H s + 123 1.561687 7 Li s 65 1.544294 5 Li s + 6 1.359517 1 Li s 102 1.310046 6 Li s + 98 -0.939835 6 Li s 27 -0.824395 1 Li dyy + 52 -0.814223 4 H s 141 -0.793941 7 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.817634D-01 + MO Center= -1.5D+00, -9.8D-01, 1.0D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.860266 7 Li s 73 -6.547447 5 Li s + 14 -5.397562 1 Li s 17 -3.716966 1 Li pz + 123 -3.103057 7 Li s 53 3.046521 4 H s + 15 2.995794 1 Li px 33 -2.322639 2 H s + 65 1.872742 5 Li s 141 1.837295 7 Li dxx + + Vector 84 Occ=0.000000D+00 E= 3.822608D-01 + MO Center= 1.1D+00, -1.2D+00, -1.4D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.127729 5 Li s 14 -7.614740 1 Li s + 15 -2.691370 1 Li px 65 -2.669448 5 Li s + 94 2.591674 6 Li s 131 -2.351733 7 Li s + 33 2.334861 2 H s 98 1.903549 6 Li s + 17 1.875379 1 Li pz 112 -1.698171 6 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.893857D-01 + MO Center= 2.2D-01, -1.1D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.647716 2 H s 73 2.254911 5 Li s + 53 -2.153305 4 H s 131 -2.084999 7 Li s + 17 0.951602 1 Li pz 141 -0.745818 7 Li dxx + 88 0.741897 5 Li dzz 15 -0.722784 1 Li px + 112 -0.672915 6 Li dxx 66 -0.648500 5 Li px + + Vector 86 Occ=0.000000D+00 E= 3.903695D-01 + MO Center= -4.7D-01, -1.2D+00, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.503340 1 Li s 102 -3.820056 6 Li s + 53 2.442193 4 H s 33 1.665686 2 H s + 15 1.204357 1 Li px 126 -1.172394 7 Li pz + 66 -1.091057 5 Li px 10 -0.919492 1 Li s + 94 0.923410 6 Li s 73 -0.892018 5 Li s + + Vector 87 Occ=0.000000D+00 E= 3.936174D-01 + MO Center= 3.9D-01, 3.1D-01, 4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.536466 6 Li s 94 -1.541022 6 Li s + 98 -1.144620 6 Li s 131 -1.136388 7 Li s + 73 -1.035240 5 Li s 115 0.950779 6 Li dyy + 96 0.938098 6 Li py 117 0.805223 6 Li dzz + 112 0.783251 6 Li dxx 92 -0.750900 6 Li py + + Vector 88 Occ=0.000000D+00 E= 4.019580D-01 + MO Center= -4.6D-01, -7.8D-01, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.003037 6 Li pz 52 0.984359 4 H s + 32 -0.893556 2 H s 125 0.839479 7 Li py + 95 -0.736017 6 Li px 67 -0.710244 5 Li py + 121 -0.711491 7 Li py 66 0.669603 5 Li px + 126 -0.654104 7 Li pz 129 -0.648315 7 Li py + + Vector 89 Occ=0.000000D+00 E= 4.030586D-01 + MO Center= 1.3D-01, -1.3D+00, -1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.536382 4 H s 33 2.334813 2 H s + 26 2.000938 1 Li dxz 6 1.888887 1 Li s + 14 -1.827060 1 Li s 95 1.730363 6 Li px + 97 1.604013 6 Li pz 9 1.580275 1 Li pz + 98 -1.561715 6 Li s 114 -1.558574 6 Li dxz + + Vector 90 Occ=0.000000D+00 E= 4.197310D-01 + MO Center= -5.2D-01, -1.2D+00, -7.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.451878 4 H s 33 2.384426 2 H s + 32 2.303915 2 H s 52 -2.244641 4 H s + 131 2.172165 7 Li s 95 2.032782 6 Li px + 73 -1.973533 5 Li s 97 -1.861058 6 Li pz + 66 -1.479650 5 Li px 126 1.469613 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.217379D-01 + MO Center= 6.7D-02, -1.4D+00, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.946007 1 Li dxz 102 -2.695628 6 Li s + 97 2.468905 6 Li pz 95 2.195003 6 Li px + 114 -2.146058 6 Li dxz 7 2.062406 1 Li px + 9 1.949142 1 Li pz 6 1.914521 1 Li s + 117 -1.905468 6 Li dzz 112 -1.798025 6 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.428324D-01 + MO Center= -9.5D-01, -1.4D+00, -9.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.039074 1 Li s 8 -1.871722 1 Li py + 26 1.383530 1 Li dxz 53 -1.324846 4 H s + 33 -1.284051 2 H s 4 1.222063 1 Li py + 12 1.187937 1 Li py 102 -1.166681 6 Li s + 73 -0.951397 5 Li s 131 -0.934279 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.638371D-01 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.803296 7 Li s 73 1.781541 5 Li s + 17 0.584590 1 Li pz 15 -0.576826 1 Li px + 127 -0.454978 7 Li s 69 0.434131 5 Li s + 154 -0.406207 8 H px 156 0.405262 8 H pz + 47 -0.400719 3 H px 49 0.399596 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.667095D-01 + MO Center= -6.5D-01, -1.4D+00, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.767733 4 H s 33 5.501855 2 H s + 52 4.099871 4 H s 32 3.873970 2 H s + 98 -3.512208 6 Li s 124 -3.028822 7 Li px + 26 -2.974745 1 Li dxz 68 -2.954747 5 Li pz + 141 -2.586637 7 Li dxx 88 -2.494283 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.751484D-01 + MO Center= -8.2D-01, -1.5D+00, -5.7D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.491430 2 H s 52 -4.652546 4 H s + 9 -4.402514 1 Li pz 7 3.821748 1 Li px + 131 3.037414 7 Li s 73 -2.946398 5 Li s + 13 2.323190 1 Li pz 11 -2.136534 1 Li px + 127 -1.976627 7 Li s 17 -1.962701 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.776059D-01 + MO Center= -4.0D-01, -9.7D-01, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.175489 4 H s 24 4.094124 1 Li dxx + 29 3.849562 1 Li dzz 7 3.595555 1 Li px + 98 3.482988 6 Li s 32 -3.337292 2 H s + 9 2.819551 1 Li pz 53 -2.785182 4 H s + 33 -2.456317 2 H s 6 -2.266936 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.989577D-01 + MO Center= 3.9D-01, 2.8D+00, 4.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.041772 6 Li s 102 -2.773563 6 Li s + 53 -2.730413 4 H s 33 -2.697580 2 H s + 24 -1.928206 1 Li dxx 29 -1.929027 1 Li dzz + 95 -1.643491 6 Li px 97 -1.646928 6 Li pz + 9 -1.485168 1 Li pz 7 -1.473042 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.136706D-01 + MO Center= -1.9D-02, -1.2D+00, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.745389 5 Li s 123 -2.625562 7 Li s + 9 -2.480785 1 Li pz 7 2.413245 1 Li px + 88 -2.267127 5 Li dzz 68 -2.107701 5 Li pz + 141 2.061552 7 Li dxx 83 -1.908580 5 Li dxx + 124 1.864071 7 Li px 97 -1.779112 6 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.235311D-01 + MO Center= 1.5D-01, -9.5D-01, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.244102 2 H s 52 3.133891 4 H s + 95 3.068601 6 Li px 112 -3.060831 6 Li dxx + 117 -2.976159 6 Li dzz 97 2.911407 6 Li pz + 26 2.299935 1 Li dxz 123 -2.208900 7 Li s + 14 2.113547 1 Li s 65 -2.091477 5 Li s + + Vector 100 Occ=0.000000D+00 E= 5.323999D-01 + MO Center= 6.1D-01, 3.8D+00, 6.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.695236 6 Li s 14 -5.638700 1 Li s + 149 3.735203 8 H s 42 -3.664003 3 H s + 150 -3.240036 8 H s 43 3.092702 3 H s + 73 -1.511109 5 Li s 131 -1.455768 7 Li s + 103 -1.285449 6 Li px 105 -1.277719 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.765005D-01 + MO Center= -2.3D-01, -1.6D+00, 7.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.736070 2 H s 52 -5.317307 4 H s + 97 -1.848299 6 Li pz 95 1.774731 6 Li px + 123 -1.732140 7 Li s 65 1.667942 5 Li s + 124 -1.655742 7 Li px 68 1.451688 5 Li pz + 33 -1.366137 2 H s 31 -1.288940 2 H s + + Vector 102 Occ=0.000000D+00 E= 5.860445D-01 + MO Center= 1.5D-01, -1.6D+00, -2.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.715885 4 H s 94 -4.138248 6 Li s + 32 3.666401 2 H s 6 -3.377633 1 Li s + 98 2.864898 6 Li s 102 -2.840062 6 Li s + 53 -2.710461 4 H s 33 -2.632535 2 H s + 24 2.309972 1 Li dxx 29 2.312714 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.965329D-01 + MO Center= 1.0D-01, -1.3D+00, 2.8D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.143855 4 H s 32 2.972107 2 H s + 131 -1.949945 7 Li s 73 1.912463 5 Li s + 65 1.276448 5 Li s 123 -1.213413 7 Li s + 127 1.181710 7 Li s 69 -1.131505 5 Li s + 97 -0.975774 6 Li pz 17 0.897928 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.248942D-01 + MO Center= 7.0D-03, -1.3D+00, 9.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.848249 2 H s 94 -2.827267 6 Li s + 52 2.597542 4 H s 14 -1.863015 1 Li s + 95 1.226804 6 Li px 123 -1.161915 7 Li s + 124 -1.133149 7 Li px 68 -1.110065 5 Li pz + 97 1.105506 6 Li pz 65 -1.098427 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.736814D-01 + MO Center= -3.9D-01, -1.5D+00, -3.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.545172 4 H s 32 3.387976 2 H s + 9 -2.011248 1 Li pz 7 1.915713 1 Li px + 29 -1.484580 1 Li dzz 24 1.404883 1 Li dxx + 97 -1.188346 6 Li pz 95 1.046301 6 Li px + 53 -0.908205 4 H s 39 -0.880555 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.080175D-01 + MO Center= 2.0D-01, -1.3D+00, 1.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.008135 7 Li s 65 -0.896973 5 Li s + 112 -0.870164 6 Li dxx 117 0.832879 6 Li dzz + 59 -0.787432 4 H pz 37 0.765181 2 H px + 97 -0.705927 6 Li pz 69 -0.611984 5 Li s + 95 0.596222 6 Li px 127 0.576938 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.212889D-01 + MO Center= -2.0D-01, -1.3D+00, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.517291 1 Li s 32 -2.194242 2 H s + 52 -2.161147 4 H s 102 2.135569 6 Li s + 33 2.064117 2 H s 53 2.001378 4 H s + 98 -1.890678 6 Li s 14 -1.237689 1 Li s + 7 1.134281 1 Li px 9 1.064113 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.249502D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.205232 6 Li s 148 -0.746625 8 H s + 41 -0.742635 3 H s 47 0.653942 3 H px + 49 0.655376 3 H pz 98 -0.654826 6 Li s + 154 -0.651407 8 H px 156 -0.652776 8 H pz + 42 0.623519 3 H s 149 0.607406 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.474422D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848893 3 H px 49 -0.846125 3 H pz + 154 -0.845947 8 H px 156 0.842972 8 H pz + 69 -0.186855 5 Li s 127 0.179507 7 Li s + 72 -0.065484 5 Li pz 99 0.062014 6 Li px + 128 0.060753 7 Li px 101 -0.059444 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.506773D-01 + MO Center= 6.5D-01, 4.1D+00, 6.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.186172 8 H py 48 1.175682 3 H py + 98 -1.140054 6 Li s 10 0.621056 1 Li s + 53 0.512790 4 H s 33 0.497222 2 H s + 14 -0.490004 1 Li s 32 -0.399438 2 H s + 52 -0.380667 4 H s 6 0.343483 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.859007D-01 + MO Center= -9.2D-02, -1.3D+00, -9.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.528085 7 Li s 65 1.425351 5 Li s + 53 -1.399384 4 H s 94 -1.405469 6 Li s + 33 -1.338233 2 H s 115 1.021985 6 Li dyy + 6 -1.000610 1 Li s 69 0.962160 5 Li s + 127 0.932228 7 Li s 59 0.654294 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117547D+00 + MO Center= -3.4D-01, -9.0D-01, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.713507 5 Li dxy 79 -0.646866 5 Li dxz + 139 -0.609277 7 Li dyz 137 0.591121 7 Li dxz + 77 -0.568440 5 Li dxx 140 0.505475 7 Li dzz + 81 0.500538 5 Li dyz 136 -0.448406 7 Li dxy + 65 0.434264 5 Li s 85 0.349883 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.124724D+00 + MO Center= -5.8D-01, -9.9D-01, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.562528 1 Li s 6 1.552310 1 Li s + 102 1.396755 6 Li s 94 -1.028412 6 Li s + 98 -0.799090 6 Li s 79 -0.659580 5 Li dxz + 137 -0.655424 7 Li dxz 10 0.640073 1 Li s + 139 0.582155 7 Li dyz 140 -0.549354 7 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.126864D+00 + MO Center= -4.0D-01, -8.6D-01, -9.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.070674 5 Li dxy 53 1.021053 4 H s + 139 0.881732 7 Li dyz 79 -0.861409 5 Li dxz + 137 0.854046 7 Li dxz 33 -0.846648 2 H s + 131 -0.743915 7 Li s 73 0.632309 5 Li s + 85 0.554240 5 Li dxz 143 -0.550722 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130596D+00 + MO Center= -9.2D-01, -8.8D-01, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.588528 1 Li s 139 -1.239786 7 Li dyz + 78 -1.081557 5 Li dxy 98 -1.083916 6 Li s + 94 -0.969408 6 Li s 33 0.946973 2 H s + 53 0.916462 4 H s 73 -0.774499 5 Li s + 6 -0.754200 1 Li s 131 -0.716829 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.143099D+00 + MO Center= 5.9D-01, -1.3D+00, 5.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.594530 1 Li s 94 1.472347 6 Li s + 53 -1.283028 4 H s 33 -1.194128 2 H s + 110 -1.197734 6 Li dyz 107 -1.168769 6 Li dxy + 102 -1.120797 6 Li s 10 1.091793 1 Li s + 14 -0.943390 1 Li s 131 0.947782 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.145872D+00 + MO Center= 3.1D-01, -1.3D+00, 2.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.157633 1 Li s 94 -2.951906 6 Li s + 65 -2.218576 5 Li s 14 -2.192741 1 Li s + 123 -2.164732 7 Li s 102 1.872390 6 Li s + 98 -1.579801 6 Li s 53 1.466324 4 H s + 33 1.286271 2 H s 115 1.162023 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.151870D+00 + MO Center= -5.1D-02, -1.2D+00, -1.5D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.968813 1 Li s 6 -2.494420 1 Li s + 94 -1.814875 6 Li s 10 -1.568988 1 Li s + 131 -1.350650 7 Li s 73 -1.307486 5 Li s + 115 0.916313 6 Li dyy 27 0.853280 1 Li dyy + 112 0.791113 6 Li dxx 117 0.763255 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.161066D+00 + MO Center= -2.3D-01, -1.1D+00, -5.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.591146 7 Li s 65 2.360994 5 Li s + 33 2.005060 2 H s 53 -1.886854 4 H s + 32 1.186737 2 H s 52 -1.184662 4 H s + 146 0.952061 7 Li dzz 83 -0.876740 5 Li dxx + 135 0.877368 7 Li dxx 82 -0.810313 5 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.168442D+00 + MO Center= 4.9D-01, -1.3D+00, 4.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.686328 4 H s 33 -2.327271 2 H s + 32 -1.872359 2 H s 52 1.875164 4 H s + 107 -1.163734 6 Li dxy 110 1.086528 6 Li dyz + 95 -0.997815 6 Li px 69 -0.985529 5 Li s + 97 0.969120 6 Li pz 127 0.880011 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.169888D+00 + MO Center= 1.2D-01, -1.3D+00, 3.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.972271 7 Li s 65 1.807266 5 Li s + 98 1.764703 6 Li s 33 -1.752230 2 H s + 108 1.346845 6 Li dxz 94 1.202031 6 Li s + 53 -1.161126 4 H s 114 -1.064884 6 Li dxz + 10 -0.990040 1 Li s 6 0.721274 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177951D+00 + MO Center= -1.9D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.375132 5 Li s 123 -1.197517 7 Li s + 131 1.133283 7 Li s 73 -1.109208 5 Li s + 86 -0.747583 5 Li dyy 69 0.743155 5 Li s + 107 0.694959 6 Li dxy 144 0.694007 7 Li dyy + 127 -0.685221 7 Li s 110 -0.675330 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.186334D+00 + MO Center= -4.8D-01, -1.0D+00, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.564262 6 Li s 53 -1.350544 4 H s + 33 -1.317888 2 H s 6 -1.162088 1 Li s + 81 0.914145 5 Li dyz 136 0.877394 7 Li dxy + 94 0.809101 6 Li s 102 -0.782128 6 Li s + 10 0.733599 1 Li s 97 -0.644554 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.189573D+00 + MO Center= -5.4D-01, -9.5D-01, -6.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.763813 5 Li s 123 -1.696773 7 Li s + 131 1.375204 7 Li s 73 -1.366452 5 Li s + 69 1.073678 5 Li s 127 -1.031992 7 Li s + 52 -0.872279 4 H s 32 0.851092 2 H s + 81 0.784616 5 Li dyz 136 -0.772957 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.199083D+00 + MO Center= -9.6D-01, -1.5D+00, -9.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.818923 1 Li s 94 -2.502516 6 Li s + 14 -1.503890 1 Li s 27 -1.471602 1 Li dyy + 10 1.261033 1 Li s 33 -1.253080 2 H s + 53 -1.248028 4 H s 112 1.119233 6 Li dxx + 117 1.110450 6 Li dzz 123 1.108834 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.215557D+00 + MO Center= -7.3D-01, -1.5D+00, -7.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.166368 6 Li s 6 -3.287305 1 Li s + 115 -1.792398 6 Li dyy 10 -1.664114 1 Li s + 117 -1.522402 6 Li dzz 112 -1.502389 6 Li dxx + 27 1.335781 1 Li dyy 98 1.329014 6 Li s + 26 -1.215191 1 Li dxz 123 -1.211725 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244060D+00 + MO Center= -9.6D-01, -1.6D+00, -9.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.452260 7 Li s 65 1.339998 5 Li s + 22 -1.248010 1 Li dyz 19 1.185485 1 Li dxy + 131 1.084482 7 Li s 28 1.062021 1 Li dyz + 73 -1.055804 5 Li s 25 -1.023989 1 Li dxy + 9 0.873686 1 Li pz 7 -0.866326 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.300839D+00 + MO Center= -8.7D-01, -1.5D+00, -8.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.443377 5 Li s 131 -1.375367 7 Li s + 18 -0.810422 1 Li dxx 15 -0.789759 1 Li px + 17 0.787256 1 Li pz 23 0.762324 1 Li dzz + 19 -0.751148 1 Li dxy 22 0.753052 1 Li dyz + 52 0.753109 4 H s 32 -0.719510 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.313442D+00 + MO Center= -8.2D-01, -1.5D+00, -7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.270890 1 Li s 123 3.067866 7 Li s + 65 3.031775 5 Li s 94 -2.981377 6 Li s + 6 -2.164172 1 Li s 131 -1.451408 7 Li s + 26 1.408269 1 Li dxz 73 -1.386527 5 Li s + 20 -1.238094 1 Li dxz 27 1.231878 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.338467D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.514007 3 H s 148 -6.511365 8 H s + 47 2.851604 3 H px 49 2.860098 3 H pz + 154 2.852863 8 H px 156 2.861309 8 H pz + 102 -1.820436 6 Li s 14 1.422621 1 Li s + 149 -1.059913 8 H s 42 1.051650 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.396563D+00 + MO Center= -3.0D-01, -1.3D+00, -2.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.533230 5 Li s 123 5.499910 7 Li s + 83 -2.052292 5 Li dxx 146 -2.047171 7 Li dzz + 86 -1.995497 5 Li dyy 144 -1.985959 7 Li dyy + 88 -1.782418 5 Li dzz 141 -1.772640 7 Li dxx + 98 -1.483776 6 Li s 82 -1.383786 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.440534D+00 + MO Center= -1.1D-01, -1.2D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.744922 5 Li s 123 -9.711773 7 Li s + 83 -3.468567 5 Li dxx 146 3.463320 7 Li dzz + 88 -3.310447 5 Li dzz 141 3.296308 7 Li dxx + 86 -3.276547 5 Li dyy 144 3.266851 7 Li dyy + 82 -1.976259 5 Li dzz 135 1.974232 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.493597D+00 + MO Center= -4.3D-01, -1.1D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.946503 7 Li s 65 11.754053 5 Li s + 94 8.570244 6 Li s 6 8.493435 1 Li s + 141 -4.367911 7 Li dxx 88 -4.306880 5 Li dzz + 144 -3.979881 7 Li dyy 146 -3.966287 7 Li dzz + 86 -3.922758 5 Li dyy 83 -3.900300 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.514862D+00 + MO Center= -3.6D-01, -1.0D+00, -4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.764863 5 Li s 123 -12.505372 7 Li s + 88 -4.448804 5 Li dzz 141 4.350254 7 Li dxx + 83 -4.209558 5 Li dxx 146 4.131426 7 Li dzz + 86 -4.043444 5 Li dyy 144 3.957285 7 Li dyy + 80 -2.319123 5 Li dyy 138 2.269495 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527462D+00 + MO Center= 3.6D-01, -1.3D+00, 3.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.199955 6 Li s 123 -7.885283 7 Li s + 65 -7.801646 5 Li s 6 6.692305 1 Li s + 112 -6.407696 6 Li dxx 117 -6.425616 6 Li dzz + 115 -5.834056 6 Li dyy 109 -3.396532 6 Li dyy + 90 -3.171050 6 Li s 106 -2.850434 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.607592D+00 + MO Center= -6.6D-01, -1.6D+00, -6.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.921857 1 Li s 94 -8.931129 6 Li s + 24 -7.534802 1 Li dxx 29 -7.534725 1 Li dzz + 27 -6.525228 1 Li dyy 21 -3.882311 1 Li dyy + 112 3.782258 6 Li dxx 117 3.764780 6 Li dzz + 2 -3.630010 1 Li s 18 -3.267532 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240844D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.028308 6 Li s 14 -1.762222 1 Li s + 41 -1.438744 3 H s 148 -1.406472 8 H s + 40 1.126082 3 H s 147 1.118114 8 H s + 42 1.022011 3 H s 149 1.015677 8 H s + 98 -0.581181 6 Li s 150 -0.471142 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.365922D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.702712 3 H s 148 -3.715228 8 H s + 102 3.588303 6 Li s 14 -2.360453 1 Li s + 149 2.018570 8 H s 42 -1.999926 3 H s + 150 -1.486268 8 H s 43 1.441723 3 H s + 147 1.103873 8 H s 40 -1.095220 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.391403D+00 + MO Center= -2.9D-02, -1.5D+00, 8.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.839176 2 H s 52 3.709100 4 H s + 31 -2.132658 2 H s 51 -2.042405 4 H s + 30 1.202926 2 H s 50 1.150470 4 H s + 124 -0.879453 7 Li px 68 -0.848687 5 Li pz + 33 -0.793039 2 H s 95 0.744459 6 Li px + + Vector 140 Occ=0.000000D+00 E= 2.422762D+00 + MO Center= 8.9D-02, -1.5D+00, -5.9D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.053136 4 H s 32 3.832609 2 H s + 51 2.126071 4 H s 31 -2.026907 2 H s + 50 -1.199321 4 H s 30 1.145840 2 H s + 97 -1.072581 6 Li pz 95 0.983306 6 Li px + 68 0.878275 5 Li pz 124 -0.830100 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.230436D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.552836 3 H s 102 -0.552319 6 Li s + 148 0.549875 8 H s 44 0.521580 3 H px + 46 0.523119 3 H pz 151 -0.521085 8 H px + 153 -0.522637 8 H pz 47 -0.387660 3 H px + 49 -0.388809 3 H pz 154 0.387942 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540083D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.865560 7 Li s 73 0.851435 5 Li s + 151 0.592906 8 H px 44 0.589883 3 H px + 46 -0.588027 3 H pz 153 -0.590960 8 H pz + 17 0.291535 1 Li pz 15 -0.288649 1 Li px + 47 -0.284057 3 H px 154 -0.285188 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558674D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.053873 6 Li s 45 -0.839475 3 H py + 152 -0.833677 8 H py 53 -0.761425 4 H s + 33 -0.750621 2 H s 48 0.412560 3 H py + 155 0.410022 8 H py 94 0.320711 6 Li s + 99 -0.279639 6 Li px 101 -0.275813 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.707999D+00 + MO Center= 5.7D-02, -1.5D+00, 4.3D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.881161 4 H py 35 0.859470 2 H py + 32 -0.693009 2 H s 52 0.688713 4 H s + 58 0.565247 4 H py 38 -0.551816 2 H py + 73 -0.314391 5 Li s 131 0.303962 7 Li s + 53 0.296228 4 H s 33 -0.280302 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.737731D+00 + MO Center= 4.4D-03, -1.4D+00, 6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.889616 2 H py 55 -0.866691 4 H py + 32 0.841666 2 H s 52 0.817892 4 H s + 38 0.592057 2 H py 53 0.576453 4 H s + 58 0.576358 4 H py 33 0.570731 2 H s + 14 -0.447206 1 Li s 6 -0.411765 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825153D+00 + MO Center= -7.6D-02, -1.5D+00, 5.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.541574 1 Li s 36 -0.855405 2 H pz + 54 -0.807021 4 H px 10 -0.653957 1 Li s + 39 0.644246 2 H pz 57 0.607677 4 H px + 9 0.598672 1 Li pz 7 0.565389 1 Li px + 32 -0.546365 2 H s 102 0.496980 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.841893D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644868 3 H px 46 -0.642577 3 H pz + 151 -0.641748 8 H px 153 0.639509 8 H pz + 47 -0.468138 3 H px 49 0.466464 3 H pz + 154 0.466205 8 H px 156 -0.464588 8 H pz + 69 0.050561 5 Li s 127 -0.048432 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843637D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910679 8 H py 45 0.903862 3 H py + 155 0.662893 8 H py 48 -0.658394 3 H py + 98 0.289097 6 Li s 10 -0.216753 1 Li s + 6 -0.154098 1 Li s 94 0.085556 6 Li s + 14 0.075539 1 Li s 150 -0.074164 8 H s + + Vector 149 Occ=0.000000D+00 E= 3.846326D+00 + MO Center= 8.5D-02, -1.5D+00, -4.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.928335 4 H s 54 -0.924101 4 H px + 32 0.899462 2 H s 36 0.869986 2 H pz + 7 0.728877 1 Li px 57 0.716829 4 H px + 9 -0.707373 1 Li pz 39 -0.675115 2 H pz + 73 -0.513360 5 Li s 131 0.510827 7 Li s + + Vector 150 Occ=0.000000D+00 E= 3.979915D+00 + MO Center= -3.0D-02, -1.5D+00, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.094547 5 Li s 123 -1.094044 7 Li s + 34 0.918431 2 H px 56 -0.888206 4 H pz + 37 -0.826924 2 H px 59 0.801364 4 H pz + 73 -0.333503 5 Li s 131 0.329334 7 Li s + 86 -0.314139 5 Li dyy 144 0.313239 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.987904D+00 + MO Center= 1.3D-01, -1.5D+00, 2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.516051 6 Li s 65 -1.197652 5 Li s + 123 -1.108030 7 Li s 56 0.830749 4 H pz + 34 0.788296 2 H px 59 -0.748589 4 H pz + 37 -0.712165 2 H px 115 -0.715141 6 Li dyy + 112 -0.547007 6 Li dxx 117 -0.539465 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.311624D+00 + MO Center= -2.0D-01, -1.1D+00, -1.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.009235 6 Li s 123 2.956651 7 Li s + 65 2.866257 5 Li s 6 -1.434703 1 Li s + 89 -0.927705 6 Li s 118 -0.883332 7 Li s + 60 -0.852672 5 Li s 144 -0.750049 7 Li dyy + 115 -0.742311 6 Li dyy 146 -0.736431 7 Li dzz + + Vector 153 Occ=0.000000D+00 E= 4.335728D+00 + MO Center= -6.1D-01, -8.8D-01, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.366081 5 Li s 123 -3.305507 7 Li s + 60 -1.145142 5 Li s 118 1.129555 7 Li s + 131 -1.110687 7 Li s 73 1.102326 5 Li s + 61 0.898467 5 Li s 119 -0.887646 7 Li s + 83 -0.864806 5 Li dxx 86 -0.866003 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.367810D+00 + MO Center= -6.8D-01, -1.4D+00, -6.6D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.149201 1 Li s 123 1.601094 7 Li s + 65 1.577318 5 Li s 1 -1.201468 1 Li s + 2 0.996005 1 Li s 102 -0.981710 6 Li s + 94 -0.919765 6 Li s 14 0.813727 1 Li s + 27 -0.790848 1 Li dyy 24 -0.749965 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.423895D+00 + MO Center= 1.0D-01, -1.5D+00, 6.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.954865 1 Li s 94 2.770037 6 Li s + 89 -1.153587 6 Li s 90 0.998862 6 Li s + 1 -0.940126 1 Li s 24 -0.781099 1 Li dxx + 27 -0.783877 1 Li dyy 29 -0.780354 1 Li dzz + 111 -0.726957 6 Li dzz 106 -0.723005 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.034569D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.635440 3 H s 148 -1.633916 8 H s + 102 -1.153953 6 Li s 47 0.937821 3 H px + 49 0.940604 3 H pz 154 0.937796 8 H px + 156 0.940567 8 H pz 44 -0.824302 3 H px + 46 -0.826744 3 H pz 151 -0.824339 8 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782078D+00 + MO Center= 1.6D+00, -8.5D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586882 5 Li s 61 0.437460 5 Li s + 65 0.074422 5 Li s 73 -0.053281 5 Li s + 88 -0.035107 5 Li dzz 83 -0.033159 5 Li dxx + 86 -0.031856 5 Li dyy 53 0.027446 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781663D+00 + MO Center= -3.0D+00, -8.7D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586871 7 Li s 119 0.437489 7 Li s + 123 0.073980 7 Li s 131 -0.053601 7 Li s + 141 -0.034918 7 Li dxx 146 -0.033118 7 Li dzz + 144 -0.031690 7 Li dyy 33 0.026364 2 H s + + Vector 3 Occ=1.000000D+00 E=-1.771904D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587247 6 Li s 90 0.435082 6 Li s + 94 0.080129 6 Li s 117 -0.042129 6 Li dzz + 112 -0.041905 6 Li dxx 115 -0.035978 6 Li dyy + 102 -0.031294 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752038D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587372 1 Li s 2 0.433347 1 Li s + 6 0.097463 1 Li s 14 -0.049572 1 Li s + 24 -0.047060 1 Li dxx 29 -0.047091 1 Li dzz + 27 -0.040412 1 Li dyy 10 0.029973 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.419433D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247279 3 H s 148 0.247133 8 H s + 42 0.187314 3 H s 149 0.187575 8 H s + 40 0.181988 3 H s 147 0.181955 8 H s + 102 0.071972 6 Li s 98 0.045310 6 Li s + 14 -0.035653 1 Li s 53 -0.031297 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.905522D-01 + MO Center= 4.5D-03, -1.4D+00, -1.5D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.316658 4 H s 32 0.312934 2 H s + 6 0.173540 1 Li s 94 0.172366 6 Li s + 31 0.168127 2 H s 51 0.168552 4 H s + 30 0.115290 2 H s 50 0.115624 4 H s + 98 0.097910 6 Li s 123 0.095513 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.636931D-01 + MO Center= -1.1D-03, -1.4D+00, 5.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.346993 2 H s 52 -0.348646 4 H s + 31 0.188183 2 H s 51 -0.187490 4 H s + 123 0.137794 7 Li s 65 -0.135518 5 Li s + 30 0.124815 2 H s 50 -0.124408 4 H s + 119 -0.057193 7 Li s 61 0.056038 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.582315D-01 + MO Center= -1.0D+00, -6.0D-01, -7.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.473809 7 Li s 69 0.454984 5 Li s + 123 0.423301 7 Li s 65 0.407023 5 Li s + 102 -0.241302 6 Li s 33 -0.209898 2 H s + 53 -0.200300 4 H s 124 -0.179802 7 Li px + 68 -0.173351 5 Li pz 131 0.136233 7 Li s + + Vector 9 Occ=0.000000D+00 E=-1.551593D-01 + MO Center= -7.0D-01, -5.7D-01, -9.2D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.617771 5 Li s 131 -0.612205 7 Li s + 69 0.448323 5 Li s 127 -0.431578 7 Li s + 65 0.424435 5 Li s 123 -0.407854 7 Li s + 53 -0.250609 4 H s 33 0.241109 2 H s + 17 0.237289 1 Li pz 15 -0.232074 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.462474D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.764450 6 Li s 102 0.400709 6 Li s + 14 -0.355584 1 Li s 94 0.290310 6 Li s + 10 -0.255734 1 Li s 6 -0.184332 1 Li s + 33 -0.140303 2 H s 53 -0.139026 4 H s + 95 0.133916 6 Li px 97 0.132130 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.277653D-01 + MO Center= -5.9D-01, -2.4D+00, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848898 1 Li s 10 0.690305 1 Li s + 102 -0.339205 6 Li s 33 -0.238398 2 H s + 53 -0.230282 4 H s 100 -0.216974 6 Li py + 131 -0.215170 7 Li s 73 -0.208357 5 Li s + 98 0.161951 6 Li s 6 0.150836 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.204567D-01 + MO Center= -6.7D-01, -7.1D-01, -6.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.634683 1 Li s 10 0.515743 1 Li s + 131 -0.329124 7 Li s 73 -0.322850 5 Li s + 100 0.226653 6 Li py 53 -0.212645 4 H s + 33 -0.211371 2 H s 130 -0.178124 7 Li pz + 70 -0.174576 5 Li px 6 0.171631 1 Li s + + Vector 13 Occ=0.000000D+00 E=-1.088481D-01 + MO Center= 2.5D-02, -9.1D-01, 1.8D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.752748 5 Li s 131 -0.754615 7 Li s + 33 0.659015 2 H s 53 -0.654422 4 H s + 101 -0.406426 6 Li pz 99 0.396517 6 Li px + 17 0.358634 1 Li pz 15 -0.355355 1 Li px + 128 -0.235237 7 Li px 72 0.226075 5 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.029431D-01 + MO Center= -4.5D-01, -1.3D+00, -4.4D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.450664 7 Li py 71 0.443710 5 Li py + 101 0.209995 6 Li pz 99 -0.205246 6 Li px + 130 0.172182 7 Li pz 70 -0.170247 5 Li px + 67 0.154656 5 Li py 125 -0.154245 7 Li py + 103 -0.116473 6 Li px 123 -0.115479 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.290217D-02 + MO Center= 5.4D-01, -7.0D-01, 5.0D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.537110 6 Li s 14 -2.186048 1 Li s + 100 0.820777 6 Li py 43 -0.729484 3 H s + 150 0.643116 8 H s 12 -0.419848 1 Li py + 103 -0.401267 6 Li px 105 -0.396087 6 Li pz + 104 0.349991 6 Li py 15 -0.341219 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.806252D-02 + MO Center= 2.8D-02, -9.1D-01, -5.4D-04, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.592779 6 Li s 53 -1.068101 4 H s + 33 -1.044808 2 H s 14 -0.782464 1 Li s + 72 0.508693 5 Li pz 128 0.510611 7 Li px + 69 0.485340 5 Li s 127 0.481158 7 Li s + 101 -0.430430 6 Li pz 99 -0.423120 6 Li px + + Vector 17 Occ=0.000000D+00 E=-7.589652D-02 + MO Center= 4.0D-01, -1.2D+00, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.751617 5 Li s 131 -1.607983 7 Li s + 33 1.299251 2 H s 53 -1.287193 4 H s + 99 0.840715 6 Li px 101 -0.823847 6 Li pz + 130 0.486423 7 Li pz 70 -0.462841 5 Li px + 76 0.423831 5 Li pz 74 -0.412868 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.485577D-02 + MO Center= 5.4D-02, -8.7D-01, 9.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.832847 6 Li s 131 -2.436511 7 Li s + 73 -2.210324 5 Li s 14 0.937508 1 Li s + 150 0.871300 8 H s 43 -0.815279 3 H s + 12 -0.760947 1 Li py 132 -0.644892 7 Li px + 127 -0.635997 7 Li s 104 0.629469 6 Li py + + Vector 19 Occ=0.000000D+00 E=-6.839671D-02 + MO Center= -3.6D-01, -7.4D-01, -3.8D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.906621 6 Li s 10 -0.966605 1 Li s + 73 -0.486384 5 Li s 15 0.477800 1 Li px + 53 -0.474272 4 H s 129 -0.472601 7 Li py + 71 -0.469240 5 Li py 17 0.466100 1 Li pz + 131 -0.459099 7 Li s 33 -0.453730 2 H s + + Vector 20 Occ=0.000000D+00 E=-6.742895D-02 + MO Center= 1.3D+00, -4.4D-01, 1.3D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.781808 1 Li s 102 -8.872782 6 Li s + 15 1.494182 1 Li px 17 1.480974 1 Li pz + 150 -1.170701 8 H s 43 1.106295 3 H s + 53 -1.075889 4 H s 103 1.077261 6 Li px + 33 -1.069770 2 H s 105 1.064002 6 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.296660D-02 + MO Center= -2.0D-01, 5.2D-01, -1.7D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.531829 6 Li s 131 -3.437069 7 Li s + 73 -3.371082 5 Li s 98 2.597037 6 Li s + 53 -1.634593 4 H s 33 -1.607297 2 H s + 43 -1.335198 3 H s 150 0.941501 8 H s + 99 -0.916035 6 Li px 101 -0.901844 6 Li pz + + Vector 22 Occ=0.000000D+00 E=-5.746301D-02 + MO Center= 6.1D-01, -2.4D-01, 6.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.638673 7 Li s 73 4.587872 5 Li s + 105 1.711474 6 Li pz 103 -1.698065 6 Li px + 132 -1.458257 7 Li px 76 1.449888 5 Li pz + 101 1.286203 6 Li pz 99 -1.254625 6 Li px + 128 -0.811108 7 Li px 72 0.807003 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.329540D-02 + MO Center= -4.0D-02, -1.4D+00, -9.1D-02, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.776706 6 Li s 14 -4.202766 1 Li s + 10 -1.895834 1 Li s 103 -1.304723 6 Li px + 105 -1.272766 6 Li pz 73 -1.214342 5 Li s + 131 -1.173295 7 Li s 150 0.596756 8 H s + 104 0.477582 6 Li py 98 0.474256 6 Li s + + Vector 24 Occ=0.000000D+00 E=-5.144970D-02 + MO Center= 1.2D+00, -6.6D-01, 1.2D+00, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.773121 6 Li s 14 12.804124 1 Li s + 98 -3.446579 6 Li s 10 2.807898 1 Li s + 103 2.777062 6 Li px 105 2.712654 6 Li pz + 15 2.147893 1 Li px 17 2.131810 1 Li pz + 43 1.575346 3 H s 150 -1.576958 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.855438D-02 + MO Center= -1.4D+00, 2.5D-02, -1.4D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.562061 7 Li s 73 2.465298 5 Li s + 132 -1.268472 7 Li px 76 1.240204 5 Li pz + 127 -1.103035 7 Li s 69 1.094169 5 Li s + 105 0.925955 6 Li pz 128 -0.898891 7 Li px + 72 0.891520 5 Li pz 103 -0.878390 6 Li px + + Vector 26 Occ=0.000000D+00 E=-4.720533D-02 + MO Center= -2.2D+00, -2.0D+00, -2.0D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.176086 1 Li s 102 -3.728676 6 Li s + 10 3.039843 1 Li s 131 -2.924900 7 Li s + 73 -2.903381 5 Li s 16 1.253321 1 Li py + 15 1.167636 1 Li px 17 1.112556 1 Li pz + 134 1.118097 7 Li pz 74 1.086100 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.455453D-02 + MO Center= -7.4D-01, -2.2D+00, -7.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.122499 5 Li s 131 -4.094422 7 Li s + 103 -1.458183 6 Li px 105 1.452477 6 Li pz + 133 0.988091 7 Li py 75 -0.967589 5 Li py + 127 -0.847591 7 Li s 69 0.836810 5 Li s + 76 0.590012 5 Li pz 134 0.582020 7 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.232958D-02 + MO Center= 4.9D-01, -1.3D+00, 4.4D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.364842 7 Li s 73 4.326542 5 Li s + 103 -2.077258 6 Li px 105 2.031553 6 Li pz + 76 1.510434 5 Li pz 132 -1.514617 7 Li px + 134 0.738528 7 Li pz 74 -0.717162 5 Li px + 17 -0.644565 1 Li pz 133 -0.610752 7 Li py + + Vector 29 Occ=0.000000D+00 E=-3.635878D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.336795 1 Li s 73 -11.111455 5 Li s + 131 -11.135228 7 Li s 102 9.069385 6 Li s + 16 3.975407 1 Li py 76 -2.613562 5 Li pz + 132 -2.597943 7 Li px 98 2.136254 6 Li s + 134 1.483044 7 Li pz 74 1.434911 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.592820D-02 + MO Center= 5.9D-01, -1.1D+00, 4.9D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.211432 1 Li s 102 -12.818349 6 Li s + 131 -4.267689 7 Li s 73 -4.085883 5 Li s + 103 2.435359 6 Li px 105 2.389214 6 Li pz + 104 2.235777 6 Li py 17 2.145368 1 Li pz + 15 2.100023 1 Li px 10 2.089401 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.180647D-02 + MO Center= -1.2D-02, -1.6D+00, -8.7D-03, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.896216 1 Li s 131 -13.461606 7 Li s + 73 -13.090192 5 Li s 102 -7.904167 6 Li s + 10 5.102865 1 Li s 17 4.258765 1 Li pz + 15 4.206404 1 Li px 132 -3.357942 7 Li px + 76 -3.333044 5 Li pz 98 -2.925512 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.014623D-02 + MO Center= -1.6D+00, -1.2D+00, -1.7D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.926446 1 Li s 73 -5.688417 5 Li s + 131 -3.955901 7 Li s 102 3.003419 6 Li s + 76 -2.683873 5 Li pz 132 -2.451032 7 Li px + 15 2.302976 1 Li px 17 1.521449 1 Li pz + 127 1.415314 7 Li s 69 1.318733 5 Li s + + Vector 33 Occ=0.000000D+00 E=-2.649066D-02 + MO Center= -1.3D+00, -1.2D+00, -1.1D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -57.348939 7 Li s 73 56.321416 5 Li s + 17 24.512107 1 Li pz 15 -24.356970 1 Li px + 134 10.021714 7 Li pz 74 -9.753312 5 Li px + 132 -7.024012 7 Li px 76 6.907853 5 Li pz + 75 -4.776850 5 Li py 133 4.751160 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.520249D-02 + MO Center= 7.3D-01, -1.8D+00, 4.3D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 15.795727 7 Li s 73 -13.683405 5 Li s + 105 -5.227314 6 Li pz 103 4.786980 6 Li px + 17 -4.131966 1 Li pz 15 3.760681 1 Li px + 14 -3.097600 1 Li s 132 2.852461 7 Li px + 76 -2.572110 5 Li pz 53 1.773639 4 H s + + Vector 35 Occ=0.000000D+00 E=-2.485096D-02 + MO Center= 3.6D-01, -4.3D-01, 4.2D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.353907 1 Li s 73 -17.104839 5 Li s + 131 -14.760751 7 Li s 102 -6.148993 6 Li s + 134 4.417263 7 Li pz 74 4.376227 5 Li px + 98 3.454935 6 Li s 76 -2.942014 5 Li pz + 132 -2.339567 7 Li px 33 -2.278949 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.333512D-02 + MO Center= -1.0D+00, -9.5D-01, -8.2D-01, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 50.196730 6 Li s 14 -41.390838 1 Li s + 17 -9.042780 1 Li pz 103 -8.557791 6 Li px + 105 -7.854208 6 Li pz 73 -7.154798 5 Li s + 15 -6.062121 1 Li px 150 -2.288391 8 H s + 43 2.230263 3 H s 131 -2.116460 7 Li s + + Vector 37 Occ=0.000000D+00 E=-2.274461D-02 + MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.369895 7 Li s 73 -10.778019 5 Li s + 15 10.689524 1 Li px 17 -9.400162 1 Li pz + 102 -4.751030 6 Li s 14 4.192173 1 Li s + 105 3.955164 6 Li pz 74 3.387550 5 Li px + 134 -3.336696 7 Li pz 53 2.732222 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.068194D-02 + MO Center= 1.1D+00, -8.1D-01, 1.1D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.479686 1 Li s 131 -15.602357 7 Li s + 73 -15.325918 5 Li s 98 -8.140061 6 Li s + 102 5.568191 6 Li s 10 4.986166 1 Li s + 16 4.128749 1 Li py 134 3.720550 7 Li pz + 74 3.635133 5 Li px 99 2.725682 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.551166D-02 + MO Center= -8.8D-01, 2.3D-01, -9.3D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.320486 1 Li s 73 -20.337049 5 Li s + 131 -19.420559 7 Li s 102 14.287413 6 Li s + 10 -4.576661 1 Li s 16 4.300053 1 Li py + 76 -4.283196 5 Li pz 74 4.197192 5 Li px + 134 4.124501 7 Li pz 132 -4.056857 7 Li px + + Vector 40 Occ=0.000000D+00 E=-1.294533D-02 + MO Center= -2.3D-01, 1.7D-01, 5.2D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.490253 7 Li s 73 17.207880 5 Li s + 15 -7.901358 1 Li px 17 7.880104 1 Li pz + 127 5.905398 7 Li s 69 -5.830514 5 Li s + 11 4.332397 1 Li px 13 -4.289095 1 Li pz + 134 4.067577 7 Li pz 74 -3.899912 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.194477D-02 + MO Center= -5.3D-01, -4.2D-02, -6.5D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.067527 1 Li s 14 -4.985676 1 Li s + 131 4.883452 7 Li s 98 -4.772153 6 Li s + 102 -4.314181 6 Li s 73 4.045559 5 Li s + 13 2.267271 1 Li pz 17 -2.148023 1 Li pz + 11 1.954466 1 Li px 150 1.944139 8 H s + + Vector 42 Occ=0.000000D+00 E=-2.886890D-03 + MO Center= -2.6D-01, -1.9D+00, -2.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.081953 1 Li s 102 -4.086239 6 Li s + 131 -1.483910 7 Li s 73 -1.402656 5 Li s + 103 0.860628 6 Li px 105 0.840462 6 Li pz + 15 0.830412 1 Li px 100 0.830504 6 Li py + 17 0.819728 1 Li pz 33 0.793567 2 H s + + Vector 43 Occ=0.000000D+00 E= 3.173435D-03 + MO Center= 9.3D-01, -3.0D-01, 9.9D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.883516 1 Li s 102 -25.638888 6 Li s + 103 4.440427 6 Li px 105 4.448714 6 Li pz + 127 3.641868 7 Li s 69 3.498134 5 Li s + 17 3.049029 1 Li pz 98 3.062915 6 Li s + 33 -2.938814 2 H s 15 2.748062 1 Li px + + Vector 44 Occ=0.000000D+00 E= 7.707977D-03 + MO Center= -4.4D-01, -2.7D+00, -2.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -28.195639 7 Li s 73 27.669347 5 Li s + 15 -13.209848 1 Li px 17 13.019958 1 Li pz + 33 -6.403623 2 H s 53 6.301001 4 H s + 134 4.533785 7 Li pz 74 -4.411902 5 Li px + 69 -4.334459 5 Li s 127 4.080427 7 Li s + + Vector 45 Occ=0.000000D+00 E= 8.675319D-03 + MO Center= -8.1D-01, -3.9D-01, -1.2D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.491614 1 Li s 102 -7.840468 6 Li s + 17 2.992784 1 Li pz 10 -2.898280 1 Li s + 98 -2.125952 6 Li s 73 1.996148 5 Li s + 131 -1.847595 7 Li s 72 1.808556 5 Li pz + 128 1.790308 7 Li px 53 1.623098 4 H s + + Vector 46 Occ=0.000000D+00 E= 9.338091D-03 + MO Center= -1.3D+00, -2.7D+00, -1.2D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.055443 1 Li pz 15 4.616728 1 Li px + 131 4.110450 7 Li s 73 -4.089830 5 Li s + 103 -2.259509 6 Li px 105 2.004027 6 Li pz + 69 -1.258776 5 Li s 13 1.233053 1 Li pz + 74 1.210443 5 Li px 134 -1.206881 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.492014D-02 + MO Center= -6.8D-01, -8.6D-02, -7.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.568635 7 Li s 73 13.445097 5 Li s + 15 -4.255172 1 Li px 17 4.263876 1 Li pz + 53 2.600733 4 H s 33 -2.552776 2 H s + 134 2.320764 7 Li pz 74 -2.282046 5 Li px + 132 -2.141614 7 Li px 76 2.127369 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.829196D-02 + MO Center= 6.4D-01, -1.5D+00, 6.1D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.138156 6 Li s 73 -19.785126 5 Li s + 131 -19.622731 7 Li s 14 16.648933 1 Li s + 98 -6.737435 6 Li s 76 -4.866139 5 Li pz + 132 -4.800940 7 Li px 103 -3.079833 6 Li px + 105 -3.027842 6 Li pz 16 2.677286 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.337768D-02 + MO Center= -7.9D-01, -9.0D-01, -8.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.479689 1 Li s 102 -34.487247 6 Li s + 98 6.722115 6 Li s 15 6.559140 1 Li px + 17 6.232576 1 Li pz 10 -6.064006 1 Li s + 103 5.879339 6 Li px 105 5.816541 6 Li pz + 73 -4.704774 5 Li s 131 -4.422582 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.733271D-02 + MO Center= -2.6D-01, -1.2D+00, -3.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.003822 1 Li s 73 -6.305943 5 Li s + 131 -5.926305 7 Li s 102 3.294623 6 Li s + 98 2.716145 6 Li s 100 1.748396 6 Li py + 74 1.377628 5 Li px 72 -1.370039 5 Li pz + 128 -1.354429 7 Li px 134 1.346339 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.047451D-02 + MO Center= -1.8D-01, -9.8D-01, -2.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.410008 7 Li s 73 4.317924 5 Li s + 103 -2.973386 6 Li px 105 2.965190 6 Li pz + 69 -2.399145 5 Li s 127 2.369484 7 Li s + 132 -2.107079 7 Li px 76 2.088553 5 Li pz + 101 -2.032675 6 Li pz 99 1.987808 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.145943D-02 + MO Center= -7.1D-01, -1.3D+00, -5.4D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -38.498419 7 Li s 73 37.636632 5 Li s + 17 15.848416 1 Li pz 15 -15.351240 1 Li px + 134 6.112760 7 Li pz 74 -5.836764 5 Li px + 33 5.746509 2 H s 53 -5.438638 4 H s + 76 4.614209 5 Li pz 132 -4.630119 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.512473D-02 + MO Center= -3.9D-01, -2.4D+00, -5.4D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.870707 1 Li s 73 -11.525999 5 Li s + 102 -10.650483 6 Li s 131 -9.374781 7 Li s + 53 4.045250 4 H s 33 3.536975 2 H s + 98 -3.320060 6 Li s 15 2.857140 1 Li px + 74 2.507451 5 Li px 10 -2.383991 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.937509D-02 + MO Center= -1.0D+00, -1.1D+00, -1.1D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.622363 1 Li s 73 -13.492001 5 Li s + 131 -13.490260 7 Li s 10 -9.337026 1 Li s + 69 5.015693 5 Li s 127 4.915070 7 Li s + 53 -4.632739 4 H s 33 -4.334129 2 H s + 134 3.181005 7 Li pz 74 3.154874 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.394908D-02 + MO Center= -3.9D-01, -1.4D+00, -3.9D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.541201 6 Li s 53 -7.190667 4 H s + 33 -7.041743 2 H s 14 -6.266637 1 Li s + 73 5.135243 5 Li s 131 4.885135 7 Li s + 102 -4.306771 6 Li s 99 -2.328487 6 Li px + 101 -2.287527 6 Li pz 16 -2.140350 1 Li py + + Vector 56 Occ=0.000000D+00 E= 6.320497D-02 + MO Center= -9.0D-02, -8.7D-01, -2.8D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.393451 4 H s 33 5.280072 2 H s + 127 -4.727222 7 Li s 69 4.561602 5 Li s + 131 4.321222 7 Li s 73 -3.805877 5 Li s + 128 -1.721175 7 Li px 72 1.688463 5 Li pz + 130 1.478646 7 Li pz 70 -1.392136 5 Li px + + Vector 57 Occ=0.000000D+00 E= 7.401026D-02 + MO Center= -6.4D-01, -1.1D+00, -5.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.264074 4 H s 33 7.188164 2 H s + 10 -6.562163 1 Li s 14 3.697781 1 Li s + 13 -2.250500 1 Li pz 11 -2.197145 1 Li px + 94 -1.820517 6 Li s 131 -1.634646 7 Li s + 69 -1.603150 5 Li s 127 -1.543022 7 Li s + + Vector 58 Occ=0.000000D+00 E= 8.301201D-02 + MO Center= 3.6D-02, 1.7D-01, -2.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.297120 6 Li s 131 -8.762437 7 Li s + 69 -5.118057 5 Li s 14 -3.714526 1 Li s + 13 -3.638526 1 Li pz 15 -3.374733 1 Li px + 33 3.219713 2 H s 53 2.968322 4 H s + 150 -2.655522 8 H s 43 2.396656 3 H s + + Vector 59 Occ=0.000000D+00 E= 8.330110D-02 + MO Center= -2.9D-01, 1.5D-01, 6.6D-03, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.236060 6 Li s 73 -8.925503 5 Li s + 127 -5.191878 7 Li s 14 -3.800354 1 Li s + 11 -3.723827 1 Li px 17 -3.481414 1 Li pz + 53 3.199742 4 H s 33 2.944984 2 H s + 150 -2.661628 8 H s 43 2.415319 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.132437D-02 + MO Center= 1.4D-01, 8.5D-01, 1.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.372226 1 Li s 102 -9.499894 6 Li s + 98 -4.730041 6 Li s 10 3.473770 1 Li s + 43 -3.213173 3 H s 150 3.118408 8 H s + 15 1.699107 1 Li px 42 1.672017 3 H s + 99 1.653152 6 Li px 101 1.660135 6 Li pz + + Vector 61 Occ=0.000000D+00 E= 1.007740D-01 + MO Center= -4.0D-01, -1.0D+00, -4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.517307 4 H s 33 3.397330 2 H s + 127 -0.762609 7 Li s 69 0.734690 5 Li s + 32 -0.637791 2 H s 52 0.619794 4 H s + 87 -0.584910 5 Li dyz 142 0.577150 7 Li dxy + 13 -0.500017 1 Li pz 143 -0.483047 7 Li dxz + + Vector 62 Occ=0.000000D+00 E= 1.201837D-01 + MO Center= -6.6D-01, -1.2D+00, -8.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -3.763341 5 Li s 127 3.693617 7 Li s + 131 -3.591852 7 Li s 53 3.570181 4 H s + 73 3.398282 5 Li s 33 -2.867421 2 H s + 13 -2.484278 1 Li pz 11 2.279210 1 Li px + 17 1.678956 1 Li pz 15 -1.599491 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.229581D-01 + MO Center= -2.8D-01, -1.3D+00, -9.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.115113 2 H s 10 4.055409 1 Li s + 53 -3.827722 4 H s 94 1.447950 6 Li s + 11 1.398257 1 Li px 102 -1.213335 6 Li s + 13 1.094775 1 Li pz 95 -0.953339 6 Li px + 97 -0.897898 6 Li pz 73 0.877606 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.326952D-01 + MO Center= -1.6D+00, -1.2D+00, 1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.083101 4 H s 33 -3.365991 2 H s + 13 1.393520 1 Li pz 11 -1.158310 1 Li px + 98 -1.092542 6 Li s 127 -1.012025 7 Li s + 144 0.991160 7 Li dyy 101 0.979739 6 Li pz + 95 -0.956017 6 Li px 10 0.864527 1 Li s + + Vector 65 Occ=0.000000D+00 E= 1.329196D-01 + MO Center= 9.5D-01, -1.2D+00, -1.8D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.949198 2 H s 98 -1.600053 6 Li s + 10 1.336849 1 Li s 53 -1.301682 4 H s + 102 -1.232055 6 Li s 69 -1.164341 5 Li s + 99 1.023783 6 Li px 86 0.958642 5 Li dyy + 11 0.915628 1 Li px 14 0.915960 1 Li s + + Vector 66 Occ=0.000000D+00 E= 1.459363D-01 + MO Center= -6.3D-01, -9.7D-01, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.372498 2 H s 53 3.356209 4 H s + 98 -3.234405 6 Li s 10 1.887486 1 Li s + 84 1.146305 5 Li dxy 145 1.142503 7 Li dyz + 127 -1.067768 7 Li s 69 -1.044132 5 Li s + 94 -0.913451 6 Li s 6 -0.757189 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.707444D-01 + MO Center= -3.5D-01, -9.7D-01, -3.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.884069 6 Li s 14 -2.902136 1 Li s + 10 2.217856 1 Li s 98 -2.018994 6 Li s + 142 -0.856241 7 Li dxy 87 -0.844073 5 Li dyz + 11 0.766339 1 Li px 13 0.769113 1 Li pz + 103 -0.739578 6 Li px 105 -0.726142 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.766870D-01 + MO Center= 1.0D-01, -1.3D+00, 7.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.539242 4 H s 33 1.521229 2 H s + 32 1.130708 2 H s 52 -1.121974 4 H s + 131 1.070411 7 Li s 87 -1.037439 5 Li dyz + 142 1.037006 7 Li dxy 73 -1.028246 5 Li s + 116 -0.952964 6 Li dyz 113 0.923413 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.038351D-01 + MO Center= -5.1D-02, -1.2D+00, -7.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.770804 5 Li s 127 2.720843 7 Li s + 10 -2.381422 1 Li s 98 -1.631224 6 Li s + 72 1.145082 5 Li pz 128 1.114859 7 Li px + 53 -1.004971 4 H s 85 -0.984069 5 Li dxz + 143 -0.974977 7 Li dxz 114 -0.933107 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.218665D-01 + MO Center= -2.4D-01, -1.3D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.074634 4 H s 33 4.001444 2 H s + 14 -3.373996 1 Li s 69 -2.094046 5 Li s + 127 -2.068606 7 Li s 131 1.881449 7 Li s + 73 1.802548 5 Li s 6 -1.374507 1 Li s + 115 -0.953100 6 Li dyy 72 -0.845283 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.245603D-01 + MO Center= 2.1D-01, -1.6D+00, 2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -9.432510 6 Li s 33 9.230250 2 H s + 53 8.731176 4 H s 14 4.505507 1 Li s + 73 -3.179907 5 Li s 94 -2.661416 6 Li s + 131 -2.580662 7 Li s 6 -2.177671 1 Li s + 102 2.123246 6 Li s 99 1.969001 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.259857D-01 + MO Center= -4.0D-01, -1.5D+00, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.064428 4 H s 131 -4.292022 7 Li s + 73 3.763211 5 Li s 33 -3.459371 2 H s + 17 2.293759 1 Li pz 15 -2.207743 1 Li px + 52 1.555622 4 H s 7 -1.425248 1 Li px + 9 1.298596 1 Li pz 97 1.262007 6 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.421834D-01 + MO Center= 2.0D-03, -1.1D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.942206 4 H s 33 3.892734 2 H s + 69 3.216125 5 Li s 127 -3.179799 7 Li s + 52 -1.889698 4 H s 32 1.829397 2 H s + 131 1.800462 7 Li s 73 -1.719336 5 Li s + 68 1.267033 5 Li pz 72 1.248184 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.564471D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835435 2 H s 52 -1.816072 4 H s + 24 1.387061 1 Li dxx 29 -1.389441 1 Li dzz + 53 -1.274022 4 H s 33 1.074105 2 H s + 28 0.734007 1 Li dyz 124 -0.666272 7 Li px + 68 0.660460 5 Li pz 25 -0.656587 1 Li dxy + + Vector 75 Occ=0.000000D+00 E= 2.602841D-01 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.631110 1 Li s 102 -4.013873 6 Li s + 25 1.529716 1 Li dxy 28 1.479530 1 Li dyz + 113 1.372367 6 Li dxy 116 1.354695 6 Li dyz + 53 -1.044074 4 H s 33 -0.993855 2 H s + 32 0.874372 2 H s 52 0.869738 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.746383D-01 + MO Center= 2.9D-01, -1.2D+00, 3.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.834080 6 Li s 94 -5.583042 6 Li s + 14 -4.782839 1 Li s 32 3.936047 2 H s + 52 3.948400 4 H s 95 3.944315 6 Li px + 97 3.935886 6 Li pz 53 3.814310 4 H s + 33 3.790421 2 H s 123 -2.741969 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.905523D-01 + MO Center= -4.7D-01, -1.2D+00, -2.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.953654 1 Li s 102 -11.557407 6 Li s + 10 -5.908505 1 Li s 6 -4.498624 1 Li s + 7 -4.085421 1 Li px 9 -4.024947 1 Li pz + 33 3.638536 2 H s 97 -3.330994 6 Li pz + 73 -3.275278 5 Li s 32 2.965978 2 H s + + Vector 78 Occ=0.000000D+00 E= 2.941370D-01 + MO Center= -3.4D-01, -1.4D+00, -4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.166907 4 H s 131 -6.778726 7 Li s + 33 -6.208513 2 H s 52 5.960529 4 H s + 73 5.782813 5 Li s 32 -5.319323 2 H s + 95 -3.534515 6 Li px 68 -3.302157 5 Li pz + 65 -3.108172 5 Li s 69 -3.118195 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.193314D-01 + MO Center= -7.1D-01, -1.1D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.793091 5 Li s 131 -4.812449 7 Li s + 17 2.223112 1 Li pz 15 -2.192303 1 Li px + 69 -2.042706 5 Li s 127 2.007739 7 Li s + 9 -1.388955 1 Li pz 7 1.344531 1 Li px + 28 -1.339290 1 Li dyz 13 -1.332120 1 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.335959D-01 + MO Center= -6.9D-01, -9.3D-01, -7.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.337918 1 Li s 73 -6.636976 5 Li s + 131 -6.531908 7 Li s 102 4.688862 6 Li s + 10 -3.721929 1 Li s 65 2.851003 5 Li s + 123 2.777854 7 Li s 26 2.064563 1 Li dxz + 69 1.743007 5 Li s 127 1.636595 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.406579D-01 + MO Center= 2.4D-01, 2.1D+00, 2.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.234601 1 Li s 102 -5.344621 6 Li s + 53 -2.436669 4 H s 98 2.430918 6 Li s + 33 -2.345558 2 H s 6 -1.499912 1 Li s + 95 -1.453901 6 Li px 97 -1.460790 6 Li pz + 42 -1.344548 3 H s 149 -1.289944 8 H s + + Vector 82 Occ=0.000000D+00 E= 3.539724D-01 + MO Center= -2.1D-01, -8.1D-01, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.320334 1 Li s 10 3.059938 1 Li s + 53 2.337889 4 H s 33 2.223561 2 H s + 131 2.192808 7 Li s 6 1.978648 1 Li s + 73 1.921908 5 Li s 127 -1.503951 7 Li s + 69 -1.457990 5 Li s 98 -1.334028 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.597037D-01 + MO Center= -2.7D-01, -7.2D-01, -3.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.928566 5 Li s 131 -11.827443 7 Li s + 17 4.469393 1 Li pz 53 -4.452811 4 H s + 15 -4.419200 1 Li px 33 4.405293 2 H s + 52 -2.362935 4 H s 32 2.338484 2 H s + 65 -2.221580 5 Li s 123 2.173098 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.674362D-01 + MO Center= -2.3D-01, -1.0D+00, -1.1D+00, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.270855 5 Li py 14 1.156931 1 Li s + 125 0.998394 7 Li py 63 0.931957 5 Li py + 71 0.886155 5 Li py 127 0.842053 7 Li s + 129 -0.772336 7 Li py 121 -0.754725 7 Li py + 11 0.588088 1 Li px 73 -0.534161 5 Li s + + Vector 85 Occ=0.000000D+00 E= 3.680866D-01 + MO Center= -7.4D-01, -3.7D-01, 7.3D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.808559 1 Li s 102 -3.610527 6 Li s + 53 -2.802111 4 H s 33 -2.670310 2 H s + 131 -2.304209 7 Li s 73 -1.980060 5 Li s + 69 1.255493 5 Li s 117 1.247163 6 Li dzz + 112 1.222813 6 Li dxx 6 -1.149208 1 Li s + + Vector 86 Occ=0.000000D+00 E= 3.757139D-01 + MO Center= -4.9D-01, -8.7D-01, -4.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.732985 1 Li s 131 -2.830303 7 Li s + 73 -2.701372 5 Li s 98 -2.525446 6 Li s + 94 -2.098525 6 Li s 33 1.922052 2 H s + 53 1.907929 4 H s 10 1.184151 1 Li s + 32 0.970338 2 H s 52 0.963106 4 H s + + Vector 87 Occ=0.000000D+00 E= 3.863075D-01 + MO Center= -3.6D-01, -1.0D+00, -1.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.962096 6 Li s 73 -3.224333 5 Li s + 131 -3.204351 7 Li s 94 -2.501081 6 Li s + 53 -1.948795 4 H s 117 1.942886 6 Li dzz + 115 1.927260 6 Li dyy 112 1.875389 6 Li dxx + 98 -1.850359 6 Li s 14 1.808885 1 Li s + + Vector 88 Occ=0.000000D+00 E= 3.874986D-01 + MO Center= 1.4D-01, -1.2D+00, -2.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.714608 2 H s 53 -2.584779 4 H s + 13 -0.814174 1 Li pz 11 0.703882 1 Li px + 112 -0.695852 6 Li dxx 51 -0.662640 4 H s + 31 0.650814 2 H s 141 -0.628054 7 Li dxx + 101 -0.621404 6 Li pz 88 0.598686 5 Li dzz + + Vector 89 Occ=0.000000D+00 E= 3.914842D-01 + MO Center= 6.0D-01, -1.2D+00, 5.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.055967 1 Li s 102 -2.044113 6 Li s + 96 1.456193 6 Li py 92 -1.089364 6 Li py + 100 -1.076769 6 Li py 123 -0.823657 7 Li s + 98 0.816258 6 Li s 65 -0.800174 5 Li s + 8 -0.740732 1 Li py 10 -0.702049 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.101978D-01 + MO Center= -4.6D-01, -1.1D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.507868 2 H s 52 -2.496430 4 H s + 97 -2.195547 6 Li pz 95 2.149303 6 Li px + 53 -2.121657 4 H s 33 2.002327 2 H s + 126 1.539747 7 Li pz 66 -1.510262 5 Li px + 83 1.185313 5 Li dxx 146 -1.191174 7 Li dzz + + Vector 91 Occ=0.000000D+00 E= 4.129365D-01 + MO Center= -8.5D-01, -1.5D+00, -8.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.569576 1 Li s 8 1.506661 1 Li py + 12 -1.153753 1 Li py 4 -1.134786 1 Li py + 94 -0.826451 6 Li s 73 0.782935 5 Li s + 6 0.735986 1 Li s 131 0.732131 7 Li s + 52 0.649195 4 H s 98 -0.639467 6 Li s + + Vector 92 Occ=0.000000D+00 E= 4.227035D-01 + MO Center= -6.9D-02, -1.5D+00, -9.1D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.182539 1 Li dxz 97 2.936717 6 Li pz + 95 2.895207 6 Li px 114 -2.580539 6 Li dxz + 53 2.494708 4 H s 7 2.357953 1 Li px + 9 2.369114 1 Li pz 33 2.294397 2 H s + 112 -2.000200 6 Li dxx 117 -1.996056 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.550806D-01 + MO Center= -6.7D-01, -1.3D+00, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.258779 4 H s 33 5.045254 2 H s + 26 -3.741251 1 Li dxz 52 3.503494 4 H s + 32 3.432450 2 H s 98 -3.091612 6 Li s + 124 -2.967142 7 Li px 68 -2.894221 5 Li pz + 141 -2.399110 7 Li dxx 146 -2.348280 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.632036D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.033144 7 Li s 73 2.004587 5 Li s + 17 0.620468 1 Li pz 15 -0.615578 1 Li px + 127 -0.438225 7 Li s 69 0.411911 5 Li s + 154 -0.408013 8 H px 156 0.406957 8 H pz + 47 -0.403213 3 H px 49 0.402081 3 H pz + + Vector 95 Occ=0.000000D+00 E= 4.713241D-01 + MO Center= -7.8D-01, -1.5D+00, -6.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.216299 2 H s 52 -4.753968 4 H s + 9 -4.260025 1 Li pz 7 3.967253 1 Li px + 131 3.182653 7 Li s 73 -3.099063 5 Li s + 13 2.342747 1 Li pz 11 -2.222133 1 Li px + 17 -2.018217 1 Li pz 69 2.018712 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.742283D-01 + MO Center= -4.1D-01, -6.3D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.227096 4 H s 24 -3.832357 1 Li dxx + 98 -3.815876 6 Li s 32 3.766566 2 H s + 29 -3.675834 1 Li dzz 7 -3.377297 1 Li px + 53 3.110231 4 H s 9 -2.876325 1 Li pz + 33 2.826064 2 H s 114 2.096865 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.965794D-01 + MO Center= 3.8D-01, 2.8D+00, 3.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.461748 6 Li s 102 -2.270873 6 Li s + 53 -2.066472 4 H s 33 -2.045437 2 H s + 24 -1.980549 1 Li dxx 29 -1.978034 1 Li dzz + 95 -1.717965 6 Li px 97 -1.716525 6 Li pz + 7 -1.650049 1 Li px 9 -1.655281 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.031135D-01 + MO Center= -1.8D-02, -1.2D+00, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.876507 5 Li s 123 -2.719852 7 Li s + 9 -2.540503 1 Li pz 7 2.438539 1 Li px + 88 -2.239945 5 Li dzz 141 2.032726 7 Li dxx + 68 -2.016363 5 Li pz 83 -1.971635 5 Li dxx + 97 -1.907087 6 Li pz 146 1.836280 7 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.133819D-01 + MO Center= 1.6D-01, -1.2D+00, 2.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.369895 2 H s 112 -3.374861 6 Li dxx + 95 3.328054 6 Li px 52 3.256396 4 H s + 117 -3.266316 6 Li dzz 97 3.130205 6 Li pz + 26 2.397154 1 Li dxz 123 -2.272917 7 Li s + 65 -2.077309 5 Li s 6 1.898589 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.329217D-01 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.787428 6 Li s 14 -5.996339 1 Li s + 149 3.813000 8 H s 42 -3.758978 3 H s + 150 -3.307869 8 H s 43 3.174299 3 H s + 73 -1.391143 5 Li s 103 -1.316094 6 Li px + 131 -1.318053 7 Li s 105 -1.306890 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.713551D-01 + MO Center= -3.1D-01, -1.6D+00, 1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.023081 2 H s 52 -5.244963 4 H s + 123 -1.967707 7 Li s 95 1.816927 6 Li px + 65 1.776870 5 Li s 97 -1.783641 6 Li pz + 124 -1.762783 7 Li px 33 -1.549761 2 H s + 68 1.484563 5 Li pz 31 -1.362856 2 H s + + Vector 102 Occ=0.000000D+00 E= 5.784705D-01 + MO Center= 2.5D-01, -1.6D+00, -2.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.157439 4 H s 94 -4.025420 6 Li s + 32 3.664017 2 H s 6 -3.151768 1 Li s + 98 3.087960 6 Li s 102 -3.005295 6 Li s + 53 -2.986372 4 H s 33 -2.825900 2 H s + 24 2.135136 1 Li dxx 29 2.131289 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.912684D-01 + MO Center= 9.1D-02, -1.3D+00, 2.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.907483 4 H s 32 2.767560 2 H s + 131 -1.963513 7 Li s 73 1.927090 5 Li s + 65 1.268324 5 Li s 123 -1.210864 7 Li s + 127 1.189037 7 Li s 69 -1.136243 5 Li s + 17 0.883604 1 Li pz 97 -0.866777 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.191932D-01 + MO Center= 3.9D-03, -1.3D+00, 7.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.801220 6 Li s 32 2.752072 2 H s + 52 2.528886 4 H s 14 -1.833866 1 Li s + 123 -1.225393 7 Li s 65 -1.174353 5 Li s + 95 1.156043 6 Li px 124 -1.114590 7 Li px + 68 -1.098328 5 Li pz 97 1.045380 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.696322D-01 + MO Center= -3.9D-01, -1.5D+00, -3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.603129 4 H s 32 3.440768 2 H s + 9 -2.025656 1 Li pz 7 1.933344 1 Li px + 29 -1.484716 1 Li dzz 24 1.406716 1 Li dxx + 97 -1.235293 6 Li pz 95 1.095380 6 Li px + 53 -0.937014 4 H s 39 -0.867001 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.002785D-01 + MO Center= 1.4D-01, -1.3D+00, 9.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.183958 7 Li s 65 -1.063458 5 Li s + 112 -0.824025 6 Li dxx 117 0.784198 6 Li dzz + 59 -0.768664 4 H pz 37 0.751616 2 H px + 69 -0.740994 5 Li s 127 0.700884 7 Li s + 97 -0.635100 6 Li pz 144 -0.568313 7 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.165159D-01 + MO Center= -2.2D-01, -1.3D+00, -1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.363123 1 Li s 32 -2.187560 2 H s + 52 -2.154320 4 H s 102 2.097077 6 Li s + 33 2.009011 2 H s 53 1.951857 4 H s + 98 -1.849627 6 Li s 7 1.197573 1 Li px + 14 -1.181150 1 Li s 9 1.124463 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.249752D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.195882 6 Li s 41 -0.742964 3 H s + 148 -0.746282 8 H s 47 0.654097 3 H px + 49 0.655610 3 H pz 98 -0.656434 6 Li s + 154 -0.651299 8 H px 156 -0.652757 8 H pz + 42 0.625461 3 H s 149 0.605294 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.474542D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849110 3 H px 49 -0.846330 3 H pz + 154 -0.846313 8 H px 156 0.843300 8 H pz + 69 -0.184148 5 Li s 127 0.178125 7 Li s + 72 -0.064364 5 Li pz 128 0.060207 7 Li px + 99 0.059686 6 Li px 101 -0.057200 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.505161D-01 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.189225 8 H py 48 1.179636 3 H py + 98 -1.065817 6 Li s 10 0.615242 1 Li s + 53 0.481811 4 H s 14 -0.467061 1 Li s + 33 0.465182 2 H s 32 -0.353453 2 H s + 52 -0.341891 4 H s 6 0.278712 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.706652D-01 + MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.765536 7 Li s 65 1.645577 5 Li s + 53 -1.543788 4 H s 33 -1.480196 2 H s + 94 -1.240152 6 Li s 69 1.068731 5 Li s + 127 1.039483 7 Li s 115 0.968478 6 Li dyy + 6 -0.911758 1 Li s 59 0.636178 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.072483D+00 + MO Center= -2.1D-01, -8.5D-01, -1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.000922 5 Li dxy 139 -0.815244 7 Li dyz + 81 0.716928 5 Li dyz 52 -0.709108 4 H s + 32 0.628924 2 H s 136 -0.608912 7 Li dxy + 53 -0.521052 4 H s 84 -0.445361 5 Li dxy + 77 -0.437405 5 Li dxx 87 -0.385727 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.079051D+00 + MO Center= 6.2D-01, -8.6D-01, -2.0D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.860965 5 Li dxz 80 -0.748154 5 Li dyy + 6 0.613349 1 Li s 77 0.588968 5 Li dxx + 78 0.561745 5 Li dxy 131 0.529879 7 Li s + 138 -0.433551 7 Li dyy 140 0.416936 7 Li dzz + 33 0.399960 2 H s 86 0.398616 5 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.080285D+00 + MO Center= -1.1D+00, -8.6D-01, -2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.068170 5 Li dxy 53 -0.903183 4 H s + 137 -0.904121 7 Li dxz 14 -0.755605 1 Li s + 138 0.605076 7 Li dyy 127 0.599981 7 Li s + 79 0.552260 5 Li dxz 131 0.549501 7 Li s + 84 -0.513087 5 Li dxy 140 -0.484923 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.081078D+00 + MO Center= -1.9D+00, -8.7D-01, 6.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.643462 1 Li s 139 -1.520478 7 Li dyz + 33 1.011418 2 H s 6 -0.784523 1 Li s + 78 -0.766448 5 Li dxy 98 -0.759194 6 Li s + 145 0.756367 7 Li dyz 73 -0.735997 5 Li s + 102 -0.530988 6 Li s 137 -0.514504 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.112863D+00 + MO Center= -1.5D-01, -9.2D-01, -9.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.036454 4 H s 52 0.912731 4 H s + 32 -0.809481 2 H s 33 -0.810750 2 H s + 82 -0.719415 5 Li dzz 81 -0.680873 5 Li dyz + 123 -0.676566 7 Li s 65 0.665112 5 Li s + 86 -0.667271 5 Li dyy 97 0.612806 6 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.116382D+00 + MO Center= -8.4D-01, -9.5D-01, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.212799 1 Li s 98 1.093311 6 Li s + 33 -0.973271 2 H s 94 -0.788279 6 Li s + 136 0.747200 7 Li dxy 10 -0.738596 1 Li s + 32 -0.689596 2 H s 135 0.681824 7 Li dxx + 53 -0.658607 4 H s 73 -0.582594 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.118725D+00 + MO Center= -1.7D-01, -1.1D+00, -2.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.980028 1 Li s 14 -2.925440 1 Li s + 65 -2.288050 5 Li s 123 -2.137444 7 Li s + 10 1.894464 1 Li s 98 -1.794092 6 Li s + 102 1.462034 6 Li s 94 -1.397210 6 Li s + 27 -1.129284 1 Li dyy 53 1.093724 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.126212D+00 + MO Center= 1.9D-01, -1.1D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.084633 4 H s 65 -2.855070 5 Li s + 123 2.698243 7 Li s 33 -2.163684 2 H s + 52 2.067511 4 H s 32 -1.672998 2 H s + 131 -1.470319 7 Li s 127 1.377104 7 Li s + 69 -1.362180 5 Li s 97 1.183742 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.128344D+00 + MO Center= -4.7D-01, -1.1D+00, 2.7D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.206502 2 H s 94 -2.382432 6 Li s + 53 2.354576 4 H s 98 -2.085325 6 Li s + 123 -1.838135 7 Li s 14 1.630415 1 Li s + 73 -1.581699 5 Li s 10 -1.524905 1 Li s + 32 1.475557 2 H s 102 1.454840 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.146686D+00 + MO Center= 7.3D-01, -1.4D+00, 6.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.335863 6 Li dyz 14 1.271575 1 Li s + 107 -1.260607 6 Li dxy 102 -0.978638 6 Li s + 116 0.870128 6 Li dyz 113 0.836596 6 Li dxy + 6 -0.657389 1 Li s 52 -0.614106 4 H s + 69 0.574928 5 Li s 32 -0.500478 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.149293D+00 + MO Center= -7.0D-01, -9.7D-01, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.558550 7 Li s 73 1.543548 5 Li s + 9 -0.987694 1 Li pz 7 0.960423 1 Li px + 127 0.943957 7 Li s 69 -0.929220 5 Li s + 85 0.907672 5 Li dxz 143 -0.899845 7 Li dxz + 79 -0.787921 5 Li dxz 137 0.766412 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.158652D+00 + MO Center= -5.5D-01, -1.6D+00, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.033790 1 Li dxy 22 1.022613 1 Li dyz + 32 -1.016247 2 H s 52 -0.973187 4 H s + 94 -0.969888 6 Li s 6 -0.904378 1 Li s + 108 -0.833020 6 Li dxz 112 0.737718 6 Li dxx + 117 0.717297 6 Li dzz 33 -0.635927 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.162513D+00 + MO Center= -9.7D-02, -1.5D+00, -1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.228773 6 Li s 6 2.077079 1 Li s + 14 -1.359362 1 Li s 108 1.265664 6 Li dxz + 53 -0.920718 4 H s 22 0.891389 1 Li dyz + 65 0.880228 5 Li s 114 -0.879256 6 Li dxz + 19 0.847406 1 Li dxy 10 -0.799724 1 Li s + + Vector 125 Occ=0.000000D+00 E= 1.163370D+00 + MO Center= 8.5D-01, -1.5D+00, 8.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.793162 2 H s 53 -1.569578 4 H s + 107 1.386377 6 Li dxy 32 1.293651 2 H s + 110 -1.282495 6 Li dyz 52 -1.189872 4 H s + 113 -0.760653 6 Li dxy 127 -0.749986 7 Li s + 116 0.731558 6 Li dyz 124 -0.638437 7 Li px + + Vector 126 Occ=0.000000D+00 E= 1.197207D+00 + MO Center= -2.0D-01, -1.5D+00, -2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.071887 6 Li s 6 -5.205701 1 Li s + 14 2.567642 1 Li s 27 1.893618 1 Li dyy + 102 -1.861634 6 Li s 115 -1.842038 6 Li dyy + 10 -1.807712 1 Li s 98 1.505603 6 Li s + 117 -1.360280 6 Li dzz 112 -1.333014 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.213646D+00 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.465849 7 Li s 65 -1.379010 5 Li s + 22 1.370748 1 Li dyz 19 -1.331004 1 Li dxy + 131 -1.331870 7 Li s 73 1.312878 5 Li s + 28 -1.120829 1 Li dyz 25 1.095189 1 Li dxy + 7 0.738842 1 Li px 9 -0.739893 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.266926D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.100683 5 Li s 131 -1.076705 7 Li s + 32 -0.945770 2 H s 52 0.948799 4 H s + 18 -0.881484 1 Li dxx 23 0.877765 1 Li dzz + 17 0.683004 1 Li pz 15 -0.675435 1 Li px + 53 -0.658562 4 H s 33 0.649939 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.288487D+00 + MO Center= -7.5D-01, -1.5D+00, -7.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.042640 7 Li s 65 3.960813 5 Li s + 94 -3.611653 6 Li s 14 3.066345 1 Li s + 26 1.587783 1 Li dxz 131 -1.486642 7 Li s + 73 -1.455149 5 Li s 20 -1.370466 1 Li dxz + 115 1.339284 6 Li dyy 112 1.236431 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338354D+00 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.503476 3 H s 148 -6.500251 8 H s + 47 2.846422 3 H px 49 2.854905 3 H pz + 154 2.848387 8 H px 156 2.856810 8 H pz + 102 -1.784772 6 Li s 14 1.353904 1 Li s + 149 -1.058375 8 H s 42 1.050001 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.370863D+00 + MO Center= -2.8D-01, -1.3D+00, -2.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.329526 5 Li s 123 5.308048 7 Li s + 83 -2.003345 5 Li dxx 146 -2.003166 7 Li dzz + 86 -1.944989 5 Li dyy 144 -1.939852 7 Li dyy + 88 -1.765388 5 Li dzz 141 -1.759225 7 Li dxx + 98 -1.636197 6 Li s 82 -1.322500 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.411438D+00 + MO Center= -2.2D-01, -1.1D+00, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.840605 5 Li s 123 -11.762121 7 Li s + 83 -4.147742 5 Li dxx 146 4.128652 7 Li dzz + 88 -4.076855 5 Li dzz 141 4.047082 7 Li dxx + 86 -3.963987 5 Li dyy 144 3.938406 7 Li dyy + 82 -2.238290 5 Li dzz 135 2.225775 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.455366D+00 + MO Center= -6.2D-01, -9.4D-01, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.934022 7 Li s 65 13.745500 5 Li s + 141 -5.079137 7 Li dxx 88 -5.017983 5 Li dzz + 6 4.758193 1 Li s 146 -4.654798 7 Li dzz + 144 -4.615337 7 Li dyy 83 -4.586637 5 Li dxx + 86 -4.557751 5 Li dyy 138 -2.506103 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.475285D+00 + MO Center= -1.8D-01, -1.1D+00, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.082730 5 Li s 123 -10.812285 7 Li s + 88 -3.875838 5 Li dzz 141 3.775715 7 Li dxx + 83 -3.592636 5 Li dxx 86 -3.510849 5 Li dyy + 146 3.509754 7 Li dzz 144 3.421792 7 Li dyy + 77 -1.976318 5 Li dxx 80 -1.973489 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.515369D+00 + MO Center= 3.6D-01, -1.5D+00, 3.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.904910 6 Li s 6 11.768175 1 Li s + 112 -6.667137 6 Li dxx 117 -6.692476 6 Li dzz + 115 -6.172386 6 Li dyy 24 -4.012390 1 Li dxx + 29 -4.028773 1 Li dzz 123 -3.877639 7 Li s + 27 -3.820035 1 Li dyy 65 -3.785943 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.575885D+00 + MO Center= -4.4D-01, -1.6D+00, -4.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.139649 1 Li s 94 -11.447837 6 Li s + 24 -7.253774 1 Li dxx 29 -7.250141 1 Li dzz + 27 -6.331627 1 Li dyy 112 4.665592 6 Li dxx + 117 4.649726 6 Li dzz 115 3.918634 6 Li dyy + 21 -3.686589 1 Li dyy 2 -3.496719 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.240987D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.023981 6 Li s 14 -1.765069 1 Li s + 41 -1.435438 3 H s 148 -1.409557 8 H s + 40 1.125321 3 H s 147 1.118826 8 H s + 42 1.020903 3 H s 149 1.016232 8 H s + 98 -0.577716 6 Li s 150 -0.472121 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.366206D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.703041 3 H s 148 -3.712337 8 H s + 102 3.592121 6 Li s 14 -2.372482 1 Li s + 149 2.018182 8 H s 42 -2.002534 3 H s + 150 -1.487917 8 H s 43 1.444708 3 H s + 147 1.102579 8 H s 40 -1.095966 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.380802D+00 + MO Center= -3.7D-02, -1.5D+00, 9.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.846022 2 H s 52 3.684381 4 H s + 31 -2.139281 2 H s 51 -2.032092 4 H s + 30 1.208460 2 H s 50 1.146369 4 H s + 124 -0.879659 7 Li px 68 -0.842113 5 Li pz + 33 -0.811003 2 H s 95 0.747987 6 Li px + + Vector 140 Occ=0.000000D+00 E= 2.411966D+00 + MO Center= 1.0D-01, -1.5D+00, -1.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.065680 4 H s 32 3.814952 2 H s + 51 2.133650 4 H s 31 -2.017876 2 H s + 50 -1.205067 4 H s 30 1.142126 2 H s + 97 -1.075967 6 Li pz 95 0.980179 6 Li px + 68 0.881377 5 Li pz 124 -0.826293 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.230482D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.552876 3 H s 102 -0.550657 6 Li s + 148 0.549878 8 H s 44 0.521473 3 H px + 46 0.523012 3 H pz 151 -0.521191 8 H px + 153 -0.522744 8 H pz 47 -0.387565 3 H px + 49 -0.388715 3 H pz 154 0.388032 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.540409D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.868667 7 Li s 73 0.854515 5 Li s + 44 0.590395 3 H px 151 0.592389 8 H px + 46 -0.588537 3 H pz 153 -0.590445 8 H pz + 17 0.292522 1 Li pz 15 -0.289623 1 Li px + 47 -0.284421 3 H px 49 0.283562 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.558924D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.053061 6 Li s 45 -0.840212 3 H py + 152 -0.832815 8 H py 53 -0.760373 4 H s + 33 -0.749560 2 H s 48 0.413061 3 H py + 155 0.409365 8 H py 94 0.318000 6 Li s + 99 -0.279521 6 Li px 101 -0.275700 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.704733D+00 + MO Center= 4.4D-02, -1.5D+00, 1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.877058 4 H py 35 0.865666 2 H py + 32 -0.705805 2 H s 52 0.692137 4 H s + 58 0.562181 4 H py 38 -0.555654 2 H py + 73 -0.308306 5 Li s 131 0.296883 7 Li s + 53 0.286885 4 H s 33 -0.277602 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.734240D+00 + MO Center= 1.7D-02, -1.4D+00, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.886385 2 H py 55 -0.873308 4 H py + 32 0.845861 2 H s 52 0.830448 4 H s + 38 0.589575 2 H py 58 0.580134 4 H py + 53 0.567135 4 H s 33 0.557893 2 H s + 6 -0.436731 1 Li s 14 -0.434436 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817678D+00 + MO Center= -8.6D-02, -1.5D+00, 6.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.518628 1 Li s 36 -0.856783 2 H pz + 54 -0.800523 4 H px 10 -0.651615 1 Li s + 39 0.644026 2 H pz 9 0.603530 1 Li pz + 57 0.601463 4 H px 7 0.564427 1 Li px + 32 -0.551492 2 H s 102 0.501580 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839889D+00 + MO Center= 9.6D-02, -1.5D+00, -5.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.931977 4 H s 54 -0.924439 4 H px + 32 0.898501 2 H s 36 0.862843 2 H pz + 7 0.725313 1 Li px 57 0.715697 4 H px + 9 -0.698559 1 Li pz 39 -0.668438 2 H pz + 73 -0.525396 5 Li s 131 0.521358 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.841977D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644133 3 H px 46 -0.641826 3 H pz + 151 -0.641833 8 H px 153 0.639582 8 H pz + 47 -0.467716 3 H px 49 0.466026 3 H pz + 154 0.466147 8 H px 156 -0.464525 8 H pz + 69 0.066010 5 Li s 127 -0.063902 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843700D+00 + MO Center= 6.8D-01, 4.2D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911596 8 H py 45 0.903603 3 H py + 155 0.663377 8 H py 48 -0.658358 3 H py + 98 0.290108 6 Li s 10 -0.223642 1 Li s + 6 -0.136276 1 Li s 94 0.081792 6 Li s + 150 -0.074644 8 H s 14 0.072150 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.975547D+00 + MO Center= -1.5D-01, -1.5D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.142242 7 Li s 65 -1.014916 5 Li s + 34 -0.959831 2 H px 37 0.862761 2 H px + 56 0.837415 4 H pz 59 -0.754048 4 H pz + 73 0.331332 5 Li s 144 -0.324009 7 Li dyy + 95 0.315654 6 Li px 131 -0.315884 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.984181D+00 + MO Center= 2.5D-01, -1.5D+00, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.507286 6 Li s 65 -1.253580 5 Li s + 123 -1.037013 7 Li s 56 0.877419 4 H pz + 59 -0.788857 4 H pz 34 0.732032 2 H px + 115 -0.714353 6 Li dyy 37 -0.660012 2 H px + 112 -0.560838 6 Li dxx 6 0.547627 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.297246D+00 + MO Center= -2.9D-01, -1.1D+00, -1.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.995975 7 Li s 65 2.904461 5 Li s + 94 2.839947 6 Li s 6 -1.275717 1 Li s + 118 -0.942082 7 Li s 60 -0.910130 5 Li s + 89 -0.844296 6 Li s 144 -0.758104 7 Li dyy + 146 -0.740548 7 Li dzz 86 -0.734655 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317369D+00 + MO Center= -6.1D-01, -8.8D-01, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.269169 5 Li s 123 -3.202198 7 Li s + 60 -1.150034 5 Li s 118 1.130821 7 Li s + 131 -1.109268 7 Li s 73 1.102425 5 Li s + 61 0.915446 5 Li s 119 -0.901274 7 Li s + 86 -0.838519 5 Li dyy 83 -0.832761 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.355755D+00 + MO Center= -6.7D-01, -1.4D+00, -6.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.234358 1 Li s 123 1.344629 7 Li s + 65 1.313121 5 Li s 1 -1.255639 1 Li s + 94 -1.056535 6 Li s 2 1.047945 1 Li s + 102 -0.972489 6 Li s 14 0.847849 1 Li s + 27 -0.810754 1 Li dyy 24 -0.759818 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.416379D+00 + MO Center= 1.8D-01, -1.5D+00, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.882701 6 Li s 6 2.788340 1 Li s + 89 -1.197148 6 Li s 90 1.035810 6 Li s + 1 -0.898536 1 Li s 111 -0.752294 6 Li dzz + 106 -0.748221 6 Li dxx 27 -0.740468 1 Li dyy + 24 -0.735356 1 Li dxx 29 -0.734820 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.035704D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.635317 3 H s 148 -1.634243 8 H s + 102 -1.155064 6 Li s 47 0.937848 3 H px + 49 0.940632 3 H pz 154 0.937785 8 H px + 156 0.940555 8 H pz 44 -0.824323 3 H px + 46 -0.826765 3 H pz 151 -0.824286 8 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.762 0.913 0.723 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.895 0.744 0.883 0.958 0.967 0.931 0.741 0.864 0.619 0.750 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 30 29 + overlap 0.761 0.695 0.681 0.586 0.655 0.704 0.795 0.690 0.731 0.683 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.657 0.830 0.647 0.671 0.631 0.736 0.845 0.848 0.939 0.976 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 49 47 48 50 + overlap 0.902 0.624 0.709 0.846 0.696 0.907 0.714 0.852 0.699 0.974 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 55 56 55 59 57 58 60 + overlap 0.933 0.897 0.901 0.689 0.945 0.673 0.670 0.931 0.670 0.959 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.970 0.964 0.949 0.825 0.833 0.985 0.985 0.991 0.988 0.913 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.913 0.962 0.923 0.879 0.975 0.980 0.976 0.972 0.989 0.748 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 83 88 87 87 84 89 90 + overlap 0.924 0.797 0.797 0.552 0.838 0.658 0.555 0.743 0.666 0.881 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.761 0.833 0.997 0.935 0.997 0.982 0.995 0.998 0.986 0.993 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.996 0.999 1.000 0.997 0.996 0.999 1.000 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 118 117 119 125 + overlap 0.997 0.916 0.665 0.774 0.860 0.713 0.699 0.630 0.818 0.744 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 124 116 117 122 123 126 127 128 129 130 + overlap 0.613 0.665 0.570 0.772 0.812 0.839 0.957 0.961 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.995 0.982 0.933 0.980 0.928 0.989 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.999 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48717218 y = -1.66902088 z = -0.49691931 + + moments of inertia (a.u.) + ------------------ + 570.703260279096 -29.419802871279 204.832649086393 + -29.419802871279 703.114294936384 -27.598556414972 + 204.832649086393 -27.598556414972 563.434549831112 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.437217 4.280007 1.331023 -5.173812 + 1 0 1 0 -2.108479 8.248948 6.582361 -16.939788 + 1 0 0 1 0.430578 4.349805 1.353432 -5.272659 + + 2 2 0 0 3.344590 -90.615539 -65.278541 159.238670 + 2 1 1 0 -0.401595 -20.358342 -15.265534 35.222281 + 2 1 0 1 -16.540144 36.109074 34.440442 -87.089660 + 2 0 2 0 -11.055850 -116.412559 -107.286319 212.643028 + 2 0 1 1 -0.490017 -20.206631 -15.130196 34.846811 + 2 0 0 2 3.622657 -92.472772 -66.606081 162.701511 + + Line search: + step= 1.00 grad=-2.1D-05 hess= 1.3D-06 energy= -29.708349 mode=restrict + new step= 4.00 predicted energy= -29.708393 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.09021965 -1.62014835 -1.08090138 + 2 h 1.0000 -1.07358620 -1.47840964 1.14775429 + 3 h 1.0000 0.37803160 4.27758590 0.39425455 + 4 h 1.0000 1.13566979 -1.46842470 -1.10090586 + 5 li 3.0000 1.64375418 -0.86150509 -2.99826699 + 6 li 3.0000 1.02737809 -1.50512347 0.99518618 + 7 li 3.0000 -2.96483293 -0.88108626 1.68405829 + 8 h 1.0000 0.96855162 4.24730371 0.98778039 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.7382252919 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.1836962228 -17.0557865803 -5.2362196842 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 198.7 + Time prior to 1st pass: 198.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7083823567 -4.54D+01 1.23D-04 7.92D-06 199.0 + 8.47D-05 7.83D-06 + d= 0,ls=0.0,diis 2 -29.7083832947 -9.38D-07 2.79D-04 3.62D-06 199.2 + 2.27D-05 1.41D-06 + d= 0,ls=0.0,diis 3 -29.7083102242 7.31D-05 2.40D-04 2.64D-05 199.4 + 1.60D-05 8.34D-06 + d= 0,ls=0.0,diis 4 -29.7083905671 -8.03D-05 3.43D-05 7.12D-07 199.6 + 5.95D-06 3.16D-07 + d= 0,ls=0.0,diis 5 -29.7083922983 -1.73D-06 7.40D-06 3.74D-08 199.8 + 1.38D-06 1.55D-08 + d= 0,ls=0.0,diis 6 -29.7083923468 -4.85D-08 6.68D-06 1.24D-08 200.1 + 8.11D-07 4.07D-09 + + + Total DFT energy = -29.708392346756 + One electron energy = -70.276322977876 + Coulomb energy = 30.659817491897 + Exchange-Corr. energy = -5.830112152641 + Nuclear repulsion energy = 15.738225291863 + + Numeric. integr. density = 15.000001333518 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782102D+00 + MO Center= 1.6D+00, -8.6D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587414 5 Li s 61 0.435378 5 Li s + 65 0.092272 5 Li s 73 -0.060345 5 Li s + 88 -0.039821 5 Li dzz 83 -0.037954 5 Li dxx + 86 -0.036434 5 Li dyy 53 0.027618 4 H s + 131 0.025827 7 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781971D+00 + MO Center= -3.0D+00, -8.8D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587409 7 Li s 119 0.435396 7 Li s + 123 0.092157 7 Li s 131 -0.060437 7 Li s + 141 -0.039746 7 Li dxx 146 -0.037980 7 Li dzz + 144 -0.036367 7 Li dyy 33 0.027259 2 H s + 73 0.025870 5 Li s + + Vector 3 Occ=1.000000D+00 E=-1.771794D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587354 6 Li s 90 0.434995 6 Li s + 94 0.079068 6 Li s 112 -0.041583 6 Li dxx + 117 -0.041567 6 Li dzz 115 -0.035473 6 Li dyy + 102 -0.033361 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752720D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588179 1 Li s 2 0.430258 1 Li s + 6 0.115632 1 Li s 24 -0.051481 1 Li dxx + 29 -0.051420 1 Li dzz 14 -0.045435 1 Li s + 27 -0.045000 1 Li dyy 10 0.026633 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.417790D-01 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246742 3 H s 148 0.246842 8 H s + 42 0.190967 3 H s 149 0.186639 8 H s + 40 0.182235 3 H s 147 0.182214 8 H s + 102 0.057334 6 Li s 98 0.042504 6 Li s + 10 -0.034907 1 Li s 14 -0.028573 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.930257D-01 + MO Center= -1.8D-02, -1.4D+00, -4.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.282433 4 H s 32 0.278247 2 H s + 94 0.239266 6 Li s 6 0.197589 1 Li s + 51 0.169580 4 H s 31 0.167408 2 H s + 50 0.114371 4 H s 30 0.112946 2 H s + 65 0.104147 5 Li s 123 0.103086 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.657513D-01 + MO Center= -5.0D-02, -1.4D+00, -3.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.327995 2 H s 52 -0.325342 4 H s + 31 0.187990 2 H s 51 -0.186230 4 H s + 123 0.147159 7 Li s 65 -0.145398 5 Li s + 30 0.123286 2 H s 50 -0.122083 4 H s + 73 0.082155 5 Li s 131 -0.082267 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.609215D-01 + MO Center= -1.5D+00, -9.1D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.289326 1 Li s 102 -0.255851 6 Li s + 65 0.233167 5 Li s 123 0.232215 7 Li s + 6 0.212176 1 Li s 69 0.206325 5 Li s + 127 0.204749 7 Li s 98 -0.198796 6 Li s + 94 -0.142582 6 Li s 7 -0.137160 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.468316D-01 + MO Center= -1.3D+00, -6.5D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.420610 5 Li s 131 -0.419143 7 Li s + 65 0.322499 5 Li s 123 -0.320050 7 Li s + 69 0.293515 5 Li s 127 -0.290202 7 Li s + 68 -0.177315 5 Li pz 124 0.177943 7 Li px + 53 -0.158519 4 H s 33 0.157065 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.334317D-01 + MO Center= 3.7D-01, -8.3D-01, 3.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.781004 1 Li s 102 -0.672530 6 Li s + 10 0.392237 1 Li s 98 -0.358644 6 Li s + 69 -0.352150 5 Li s 127 -0.353147 7 Li s + 6 0.270062 1 Li s 94 -0.220177 6 Li s + 123 -0.168359 7 Li s 65 -0.166852 5 Li s + + Vector 11 Occ=0.000000D+00 E=-1.214660D-01 + MO Center= -2.4D-01, -2.4D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.546139 6 Li s 98 0.449910 6 Li s + 14 0.443351 1 Li s 73 -0.399229 5 Li s + 131 -0.399299 7 Li s 100 -0.208914 6 Li py + 71 -0.139561 5 Li py 129 -0.138952 7 Li py + 67 -0.129262 5 Li py 125 -0.128815 7 Li py + + Vector 12 Occ=0.000000D+00 E=-1.175272D-01 + MO Center= 4.7D-01, -8.8D-01, 4.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.472954 6 Li s 131 -0.701830 7 Li s + 73 -0.675167 5 Li s 98 0.304093 6 Li s + 10 0.300789 1 Li s 99 0.247853 6 Li px + 53 -0.242638 4 H s 94 0.242137 6 Li s + 101 0.237937 6 Li pz 33 -0.230805 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.136486D-01 + MO Center= 2.6D-01, -8.9D-01, 2.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.793522 5 Li s 131 -1.780843 7 Li s + 17 0.697688 1 Li pz 15 -0.684760 1 Li px + 33 0.417231 2 H s 53 -0.412461 4 H s + 101 -0.325608 6 Li pz 99 0.314543 6 Li px + 70 0.307016 5 Li px 130 -0.305747 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.798171D-02 + MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.393101 5 Li py 129 -0.394278 7 Li py + 131 -0.311281 7 Li s 73 0.301058 5 Li s + 17 0.194221 1 Li pz 15 -0.191269 1 Li px + 67 0.186359 5 Li py 125 -0.186809 7 Li py + 75 0.181111 5 Li py 133 -0.180924 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.885220D-02 + MO Center= 6.8D-01, -1.0D+00, 6.7D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.129205 1 Li s 102 -2.275577 6 Li s + 100 -0.731342 6 Li py 104 -0.606641 6 Li py + 43 0.520978 3 H s 150 -0.510673 8 H s + 15 0.481603 1 Li px 17 0.471509 1 Li pz + 73 -0.447827 5 Li s 131 -0.444478 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.288271D-02 + MO Center= 2.7D-01, -1.1D+00, 2.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.008426 5 Li s 131 0.992084 7 Li s + 102 -0.813723 6 Li s 53 -0.683422 4 H s + 33 -0.675104 2 H s 72 0.431739 5 Li pz + 128 0.433648 7 Li px 76 0.391888 5 Li pz + 132 0.388008 7 Li px 100 -0.369000 6 Li py + + Vector 17 Occ=0.000000D+00 E=-7.747464D-02 + MO Center= -4.5D-01, -3.1D-01, -6.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.868406 1 Li s 69 -0.795203 5 Li s + 102 -0.767807 6 Li s 127 -0.731943 7 Li s + 131 -0.686108 7 Li s 17 0.647260 1 Li pz + 12 -0.624318 1 Li py 53 0.558836 4 H s + 16 -0.546991 1 Li py 15 0.539144 1 Li px + + Vector 18 Occ=0.000000D+00 E=-7.738085D-02 + MO Center= 6.4D-01, -1.2D+00, 8.4D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.702991 2 H s 53 -1.612771 4 H s + 73 -0.949635 5 Li s 131 0.852117 7 Li s + 101 -0.761917 6 Li pz 99 0.705970 6 Li px + 15 0.566698 1 Li px 103 0.559604 6 Li px + 105 -0.544336 6 Li pz 128 -0.502820 7 Li px + + Vector 19 Occ=0.000000D+00 E=-7.171274D-02 + MO Center= -9.3D-01, -6.7D-01, -9.5D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.888738 6 Li s 14 -3.775508 1 Li s + 73 -2.274157 5 Li s 131 -2.234696 7 Li s + 103 -1.147770 6 Li px 105 -1.138816 6 Li pz + 150 0.787075 8 H s 43 -0.712754 3 H s + 98 -0.519005 6 Li s 76 -0.405805 5 Li pz + + Vector 20 Occ=0.000000D+00 E=-7.085878D-02 + MO Center= -7.6D-01, -1.9D+00, -7.8D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.333989 1 Li s 73 -3.021217 5 Li s + 131 -3.012822 7 Li s 53 -1.450672 4 H s + 33 -1.437176 2 H s 98 1.355271 6 Li s + 10 -0.889442 1 Li s 15 0.878206 1 Li px + 17 0.862914 1 Li pz 99 -0.660500 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.841354D-02 + MO Center= 6.7D-01, -1.7D+00, 5.4D-01, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.523608 6 Li s 102 -1.513249 6 Li s + 14 1.081215 1 Li s 69 0.734194 5 Li s + 127 0.703240 7 Li s 10 -0.695038 1 Li s + 73 -0.678242 5 Li s 12 -0.514997 1 Li py + 131 -0.479798 7 Li s 11 -0.464073 1 Li px + + Vector 22 Occ=0.000000D+00 E=-6.720020D-02 + MO Center= -1.8D+00, 8.0D-01, -1.7D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.991306 7 Li s 73 4.960871 5 Li s + 127 1.171243 7 Li s 69 -1.146533 5 Li s + 17 0.829042 1 Li pz 15 -0.817883 1 Li px + 105 0.736212 6 Li pz 103 -0.732043 6 Li px + 134 0.595551 7 Li pz 76 0.580774 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.238753D-02 + MO Center= -6.6D-01, -6.4D-01, -7.5D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.001161 7 Li s 73 1.904911 5 Li s + 105 1.478288 6 Li pz 103 -1.458477 6 Li px + 132 -1.090227 7 Li px 76 1.039835 5 Li pz + 74 0.946217 5 Li px 134 -0.884362 7 Li pz + 13 -0.829973 1 Li pz 11 0.820984 1 Li px + + Vector 24 Occ=0.000000D+00 E=-6.170691D-02 + MO Center= -1.2D+00, 5.6D-01, -1.1D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.957671 6 Li s 73 -2.744802 5 Li s + 10 2.643511 1 Li s 131 -2.627057 7 Li s + 14 2.053032 1 Li s 98 1.291185 6 Li s + 76 -1.108583 5 Li pz 132 -1.039033 7 Li px + 134 0.934299 7 Li pz 74 0.878905 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.869210D-02 + MO Center= -8.3D-01, -2.0D+00, -8.2D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.983886 6 Li s 73 -2.355073 5 Li s + 131 -2.304790 7 Li s 14 1.527554 1 Li s + 15 -1.531212 1 Li px 17 -1.521963 1 Li pz + 98 -0.971066 6 Li s 74 0.563479 5 Li px + 134 0.555439 7 Li pz 127 0.532527 7 Li s + + Vector 26 Occ=0.000000D+00 E=-5.534432D-02 + MO Center= -7.1D-01, -2.5D+00, -7.4D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.478174 7 Li s 103 1.413497 6 Li px + 73 -1.340648 5 Li s 105 -1.201212 6 Li pz + 75 1.089552 5 Li py 133 -1.054159 7 Li py + 69 -0.960357 5 Li s 127 0.945439 7 Li s + 17 0.808798 1 Li pz 102 -0.675054 6 Li s + + Vector 27 Occ=0.000000D+00 E=-5.488320D-02 + MO Center= -7.0D-02, 1.9D-01, -2.1D-02, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.128340 6 Li s 14 -16.964141 1 Li s + 105 -4.102257 6 Li pz 103 -4.054464 6 Li px + 15 -3.714212 1 Li px 73 -3.620786 5 Li s + 17 -3.527896 1 Li pz 131 -3.531292 7 Li s + 98 2.999290 6 Li s 10 -2.806905 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.089915D-02 + MO Center= -1.9D-01, -1.7D+00, -1.7D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -6.041049 1 Li pz 15 5.836734 1 Li px + 73 -3.064600 5 Li s 131 2.982916 7 Li s + 103 -2.903013 6 Li px 105 2.839843 6 Li pz + 132 -1.935409 7 Li px 76 1.900260 5 Li pz + 128 -0.883328 7 Li px 72 0.876798 5 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.620676D-02 + MO Center= 1.1D-01, -1.9D+00, 9.6D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.270770 6 Li s 14 -7.304450 1 Li s + 73 -4.039166 5 Li s 131 -3.916875 7 Li s + 98 2.408254 6 Li s 103 -2.166085 6 Li px + 105 -2.128353 6 Li pz 76 -1.721911 5 Li pz + 132 -1.717262 7 Li px 104 -1.652314 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.317616D-02 + MO Center= -8.1D-01, -6.8D-01, -8.2D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.857856 1 Li s 131 -11.558012 7 Li s + 73 -11.408623 5 Li s 102 -9.503947 6 Li s + 16 5.348403 1 Li py 17 3.106861 1 Li pz + 15 3.042768 1 Li px 134 2.283938 7 Li pz + 74 2.215931 5 Li px 10 2.150992 1 Li s + + Vector 31 Occ=0.000000D+00 E=-3.985304D-02 + MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -2.439100 1 Li px 14 2.370045 1 Li s + 17 -2.362150 1 Li pz 74 2.124698 5 Li px + 134 2.133366 7 Li pz 131 -2.035503 7 Li s + 73 -1.981161 5 Li s 104 -1.904022 6 Li py + 102 1.836662 6 Li s 98 1.723343 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.563110D-02 + MO Center= -6.0D-01, -1.9D+00, -6.9D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.929964 1 Li s 73 -20.421336 5 Li s + 131 -17.137252 7 Li s 102 -11.050341 6 Li s + 15 5.206845 1 Li px 10 4.008189 1 Li s + 74 3.706390 5 Li px 17 3.674385 1 Li pz + 76 -3.613560 5 Li pz 132 -3.210108 7 Li px + + Vector 33 Occ=0.000000D+00 E=-3.503887D-02 + MO Center= -7.0D-01, -1.8D+00, -6.0D-01, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -62.205326 7 Li s 73 60.997781 5 Li s + 17 28.091282 1 Li pz 15 -27.495933 1 Li px + 134 11.000135 7 Li pz 74 -10.666638 5 Li px + 132 -6.263540 7 Li px 76 6.201223 5 Li pz + 75 -4.968912 5 Li py 133 4.983722 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.341442D-02 + MO Center= 6.4D-01, -1.1D+00, 3.4D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.983950 5 Li s 131 -21.720016 7 Li s + 15 -8.863155 1 Li px 17 8.858863 1 Li pz + 74 -4.558010 5 Li px 134 4.296581 7 Li pz + 76 3.926048 5 Li pz 132 -3.621943 7 Li px + 53 2.781931 4 H s 33 -2.683778 2 H s + + Vector 35 Occ=0.000000D+00 E=-3.293461D-02 + MO Center= -9.0D-01, -1.2D+00, -5.9D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.152586 1 Li s 131 -21.959187 7 Li s + 73 -20.243838 5 Li s 102 13.652889 6 Li s + 134 4.870751 7 Li pz 74 4.579443 5 Li px + 132 -4.546642 7 Li px 76 -4.257974 5 Li pz + 16 3.252585 1 Li py 103 -2.240067 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.147313D-02 + MO Center= -2.4D-01, -1.1D+00, -2.7D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.299911 5 Li s 131 -13.845351 7 Li s + 105 5.998629 6 Li pz 103 -5.841911 6 Li px + 76 4.191561 5 Li pz 132 -4.098746 7 Li px + 17 1.350691 1 Li pz 15 -1.293859 1 Li px + 75 -1.047827 5 Li py 133 1.013037 7 Li py + + Vector 37 Occ=0.000000D+00 E=-2.831664D-02 + MO Center= -3.6D-01, -2.7D-01, -3.5D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 50.255294 1 Li s 102 -45.757927 6 Li s + 17 7.663669 1 Li pz 103 7.691810 6 Li px + 105 7.618927 6 Li pz 15 7.254329 1 Li px + 10 -2.656937 1 Li s 131 -2.598172 7 Li s + 43 -2.441811 3 H s 150 2.032318 8 H s + + Vector 38 Occ=0.000000D+00 E=-2.467123D-02 + MO Center= 2.3D+00, -7.9D-01, 2.2D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -8.406923 6 Li s 14 8.255444 1 Li s + 131 -5.163891 7 Li s 73 -4.636955 5 Li s + 10 4.410502 1 Li s 53 3.815358 4 H s + 33 3.779907 2 H s 99 3.114882 6 Li px + 101 3.064607 6 Li pz 16 2.409374 1 Li py + + Vector 39 Occ=0.000000D+00 E=-2.275282D-02 + MO Center= -1.0D+00, 1.3D-01, -1.0D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.624593 1 Li s 73 -21.608861 5 Li s + 102 21.632199 6 Li s 131 -20.892741 7 Li s + 10 -5.648180 1 Li s 76 -4.902094 5 Li pz + 132 -4.700649 7 Li px 74 4.036033 5 Li px + 134 4.021333 7 Li pz 105 -3.608107 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.629464D-02 + MO Center= -3.0D-01, 2.5D-01, -2.3D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.669876 7 Li s 73 12.485557 5 Li s + 127 6.054934 7 Li s 69 -6.019479 5 Li s + 17 4.974413 1 Li pz 15 -4.907115 1 Li px + 13 -4.101054 1 Li pz 11 4.019574 1 Li px + 134 2.952025 7 Li pz 74 -2.869765 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.379793D-02 + MO Center= 8.9D-01, 1.4D+00, 8.9D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.202682 6 Li s 14 -12.037138 1 Li s + 10 -4.443654 1 Li s 98 3.587006 6 Li s + 103 -2.941630 6 Li px 105 -2.923556 6 Li pz + 150 -1.991292 8 H s 13 -1.460182 1 Li pz + 11 -1.446386 1 Li px 73 -1.366525 5 Li s + + Vector 42 Occ=0.000000D+00 E= 1.978809D-03 + MO Center= 2.1D-01, -6.3D-01, 1.9D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.124345 1 Li s 102 -10.971664 6 Li s + 131 -3.955727 7 Li s 73 -3.895055 5 Li s + 69 2.579277 5 Li s 127 2.556469 7 Li s + 15 2.298624 1 Li px 17 2.232276 1 Li pz + 103 2.050048 6 Li px 105 2.052214 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.682010D-03 + MO Center= 5.4D-01, -2.4D+00, 4.8D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.688384 6 Li s 131 -5.955071 7 Li s + 73 -5.785011 5 Li s 14 -4.748530 1 Li s + 53 3.285513 4 H s 33 3.210797 2 H s + 98 -3.156656 6 Li s 69 -3.015581 5 Li s + 103 -3.004249 6 Li px 105 -2.994953 6 Li pz + + Vector 44 Occ=0.000000D+00 E= 8.123952D-03 + MO Center= -4.9D-01, -2.1D+00, -4.6D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.843709 5 Li s 131 -17.717420 7 Li s + 17 10.684389 1 Li pz 15 -10.465973 1 Li px + 74 -3.446157 5 Li px 134 3.455157 7 Li pz + 33 -3.072550 2 H s 53 2.964611 4 H s + 13 -2.936939 1 Li pz 11 2.879886 1 Li px + + Vector 45 Occ=0.000000D+00 E= 9.960043D-03 + MO Center= -3.3D-01, 1.7D-01, -3.5D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.531990 6 Li s 14 -14.051910 1 Li s + 98 -6.651899 6 Li s 103 -3.324375 6 Li px + 105 -3.281252 6 Li pz 53 2.628953 4 H s + 33 2.532847 2 H s 15 -1.747907 1 Li px + 131 -1.552580 7 Li s 17 -1.487462 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.401535D-02 + MO Center= -1.0D+00, -2.6D+00, -1.0D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.851914 7 Li s 73 6.776839 5 Li s + 33 -3.678802 2 H s 53 3.687722 4 H s + 69 -2.435108 5 Li s 127 2.441283 7 Li s + 105 2.323484 6 Li pz 103 -2.156223 6 Li px + 132 -1.480648 7 Li px 76 1.471980 5 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.704579D-02 + MO Center= -2.6D-01, -7.7D-01, -2.6D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.483798 1 Li s 73 -12.211261 5 Li s + 131 -12.194307 7 Li s 102 -10.580795 6 Li s + 10 -5.340322 1 Li s 15 4.716210 1 Li px + 17 4.670320 1 Li pz 76 -3.046432 5 Li pz + 132 -3.014428 7 Li px 16 2.380134 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.963013D-02 + MO Center= -3.3D-01, -1.2D+00, -3.2D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.302162 5 Li s 131 -8.242834 7 Li s + 53 6.522563 4 H s 33 -6.460980 2 H s + 69 -4.037300 5 Li s 127 4.017621 7 Li s + 17 2.602730 1 Li pz 15 -2.581969 1 Li px + 76 1.491685 5 Li pz 132 -1.450317 7 Li px + + Vector 49 Occ=0.000000D+00 E= 2.516649D-02 + MO Center= -2.0D-01, -1.5D+00, -1.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 31.142846 6 Li s 14 -19.651539 1 Li s + 98 -9.196196 6 Li s 10 7.359509 1 Li s + 131 -6.148232 7 Li s 73 -6.009629 5 Li s + 103 -4.794836 6 Li px 105 -4.697156 6 Li pz + 15 -3.792713 1 Li px 17 -3.668277 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.897550D-02 + MO Center= -2.8D-01, -9.2D-01, -2.5D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.476371 6 Li s 98 3.453811 6 Li s + 100 1.710548 6 Li py 131 -1.540817 7 Li s + 128 -1.457699 7 Li px 72 -1.346874 5 Li pz + 73 -1.319575 5 Li s 71 -1.176502 5 Li py + 127 -1.172772 7 Li s 129 -1.138917 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.972366D-02 + MO Center= -3.8D-01, -8.5D-01, -5.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.530045 5 Li s 131 -5.345842 7 Li s + 17 3.819848 1 Li pz 15 -3.657190 1 Li px + 74 -2.281420 5 Li px 134 2.212270 7 Li pz + 101 1.869229 6 Li pz 99 -1.780042 6 Li px + 103 1.774363 6 Li px 105 -1.725668 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.075981D-02 + MO Center= -1.2D+00, -2.4D+00, -1.1D+00, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.686822 1 Li s 131 -15.140133 7 Li s + 73 -13.383121 5 Li s 102 -5.758476 6 Li s + 10 -4.341964 1 Li s 134 3.287057 7 Li pz + 74 2.978607 5 Li px 98 -2.980522 6 Li s + 17 2.444420 1 Li pz 132 -2.405677 7 Li px + + Vector 53 Occ=0.000000D+00 E= 4.117201D-02 + MO Center= -4.2D-01, -8.8D-01, -5.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 33.759535 5 Li s 131 -33.128002 7 Li s + 17 13.004514 1 Li pz 15 -12.892655 1 Li px + 74 -5.017726 5 Li px 134 4.965724 7 Li pz + 69 -4.570408 5 Li s 76 4.516027 5 Li pz + 127 4.460460 7 Li s 132 -4.332711 7 Li px + + Vector 54 Occ=0.000000D+00 E= 4.546396D-02 + MO Center= -1.2D+00, -7.8D-01, -1.2D+00, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.104891 1 Li s 73 -11.595128 5 Li s + 131 -11.491122 7 Li s 102 8.265171 6 Li s + 10 -6.328886 1 Li s 69 3.220427 5 Li s + 127 3.174242 7 Li s 16 3.120699 1 Li py + 98 -3.075827 6 Li s 12 -2.659992 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.499345D-02 + MO Center= 5.4D-02, -1.1D+00, 5.7D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.545611 4 H s 33 5.510625 2 H s + 127 -3.054446 7 Li s 69 3.022040 5 Li s + 72 1.578671 5 Li pz 128 -1.583634 7 Li px + 52 1.316459 4 H s 32 -1.307987 2 H s + 101 -1.175586 6 Li pz 99 1.144391 6 Li px + + Vector 56 Occ=0.000000D+00 E= 5.899769D-02 + MO Center= 2.3D-01, -1.7D+00, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.615288 4 H s 33 9.554562 2 H s + 98 -7.648942 6 Li s 14 -5.907884 1 Li s + 10 4.706149 1 Li s 69 -4.306153 5 Li s + 127 -4.293211 7 Li s 73 3.355117 5 Li s + 131 3.342999 7 Li s 99 2.204256 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.062268D-02 + MO Center= -8.8D-01, -1.3D+00, -8.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.548680 7 Li s 73 9.454125 5 Li s + 69 -6.115824 5 Li s 127 6.144505 7 Li s + 13 -4.515048 1 Li pz 17 4.508371 1 Li pz + 11 4.446964 1 Li px 15 -4.441355 1 Li px + 130 -2.393942 7 Li pz 70 2.359108 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.625083D-02 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.536391 4 H s 33 7.477414 2 H s + 10 -6.769680 1 Li s 102 5.431893 6 Li s + 11 -2.608363 1 Li px 13 -2.574253 1 Li pz + 73 -1.902777 5 Li s 131 -1.878423 7 Li s + 69 -1.861062 5 Li s 127 -1.835411 7 Li s + + Vector 59 Occ=0.000000D+00 E= 8.354418D-02 + MO Center= 5.1D-01, 2.8D+00, 5.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.291008 6 Li s 14 -6.496471 1 Li s + 73 -4.263254 5 Li s 150 -4.111582 8 H s + 131 -3.982863 7 Li s 43 3.772462 3 H s + 103 -2.593439 6 Li px 105 -2.577524 6 Li pz + 149 2.369803 8 H s 42 -2.270245 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.429540D-02 + MO Center= 2.0D-01, 2.4D-01, 2.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.286540 1 Li s 102 -7.432755 6 Li s + 98 -4.337078 6 Li s 10 3.629179 1 Li s + 43 -2.711090 3 H s 150 2.603192 8 H s + 99 1.701722 6 Li px 101 1.669812 6 Li pz + 32 -1.508601 2 H s 52 -1.475908 4 H s + + Vector 61 Occ=0.000000D+00 E= 9.970069D-02 + MO Center= -3.6D-01, -1.0D+00, -3.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.748528 4 H s 33 2.734322 2 H s + 131 -0.940309 7 Li s 73 0.900196 5 Li s + 52 0.809071 4 H s 32 -0.773391 2 H s + 13 -0.543185 1 Li pz 87 -0.501072 5 Li dyz + 142 0.488908 7 Li dxy 84 -0.457886 5 Li dxy + + Vector 62 Occ=0.000000D+00 E= 1.203514D-01 + MO Center= -6.6D-01, -1.2D+00, -7.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.527673 7 Li s 73 4.449863 5 Li s + 53 3.857279 4 H s 69 -3.866523 5 Li s + 127 3.812079 7 Li s 33 -3.498323 2 H s + 13 -2.438996 1 Li pz 11 2.343641 1 Li px + 17 2.166748 1 Li pz 15 -2.076993 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.222385D-01 + MO Center= -2.2D-01, -1.3D+00, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.620027 2 H s 53 4.322462 4 H s + 10 -2.591170 1 Li s 14 2.554357 1 Li s + 94 -1.547470 6 Li s 95 1.079104 6 Li px + 11 -1.039823 1 Li px 127 -1.023466 7 Li s + 97 0.999669 6 Li pz 98 -1.003986 6 Li s + + Vector 64 Occ=0.000000D+00 E= 1.330197D-01 + MO Center= -1.4D-01, -1.4D+00, -6.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -6.227466 4 H s 33 6.039175 2 H s + 97 -1.111425 6 Li pz 95 1.082032 6 Li px + 65 1.011933 5 Li s 131 1.007769 7 Li s + 11 0.990937 1 Li px 13 -0.986160 1 Li pz + 123 -0.987544 7 Li s 73 -0.972601 5 Li s + + Vector 65 Occ=0.000000D+00 E= 1.382518D-01 + MO Center= -4.7D-01, -1.1D+00, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.358451 1 Li s 33 1.899552 2 H s + 53 1.662883 4 H s 102 -1.654335 6 Li s + 98 -1.565238 6 Li s 127 -0.714386 7 Li s + 7 -0.696649 1 Li px 6 -0.686754 1 Li s + 9 -0.686128 1 Li pz 99 0.670372 6 Li px + + Vector 66 Occ=0.000000D+00 E= 1.543023D-01 + MO Center= -5.7D-01, -1.0D+00, -5.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.742366 6 Li s 53 2.626631 4 H s + 33 2.561902 2 H s 10 2.137389 1 Li s + 84 1.105661 5 Li dxy 145 1.105185 7 Li dyz + 69 -0.945640 5 Li s 127 -0.928695 7 Li s + 14 -0.812396 1 Li s 94 -0.742590 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.773230D-01 + MO Center= -3.4D-01, -1.0D+00, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.529110 1 Li s 102 -4.095373 6 Li s + 10 -2.226065 1 Li s 98 1.993135 6 Li s + 53 -1.223777 4 H s 33 -1.156191 2 H s + 6 0.959864 1 Li s 142 0.829543 7 Li dxy + 87 0.789061 5 Li dyz 103 0.789777 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.820086D-01 + MO Center= 1.3D-01, -1.2D+00, 7.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.266899 2 H s 53 -1.213851 4 H s + 87 -0.984303 5 Li dyz 116 -0.949564 6 Li dyz + 142 0.948480 7 Li dxy 113 0.910485 6 Li dxy + 52 -0.783246 4 H s 32 0.778441 2 H s + 84 -0.519845 5 Li dxy 145 0.521228 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 2.049271D-01 + MO Center= -2.5D-02, -1.3D+00, -4.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.851392 5 Li s 127 2.832267 7 Li s + 53 -2.389389 4 H s 33 -2.329135 2 H s + 10 -2.064363 1 Li s 94 1.465100 6 Li s + 102 -1.154097 6 Li s 72 1.107656 5 Li pz + 128 1.088832 7 Li px 85 -0.949672 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.219550D-01 + MO Center= 2.0D-01, -1.3D+00, 1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.878022 1 Li s 73 -2.523971 5 Li s + 131 -2.475858 7 Li s 98 -2.037485 6 Li s + 127 1.576106 7 Li s 69 1.562043 5 Li s + 53 -1.436277 4 H s 33 -1.382165 2 H s + 115 1.225910 6 Li dyy 128 0.834699 7 Li px + + Vector 71 Occ=0.000000D+00 E= 2.230760D-01 + MO Center= -1.2D-02, -1.6D+00, -1.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.348710 4 H s 33 9.850768 2 H s + 98 -9.696736 6 Li s 14 3.110290 1 Li s + 102 3.082690 6 Li s 94 -2.883492 6 Li s + 131 -2.810059 7 Li s 6 -2.565639 1 Li s + 73 -2.470253 5 Li s 65 -2.025901 5 Li s + + Vector 72 Occ=0.000000D+00 E= 2.251205D-01 + MO Center= -5.8D-01, -1.3D+00, -4.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.938301 2 H s 73 -3.356649 5 Li s + 131 3.178312 7 Li s 53 -2.972044 4 H s + 17 -2.003318 1 Li pz 15 1.958926 1 Li px + 9 -1.109753 1 Li pz 7 1.006755 1 Li px + 84 -0.821718 5 Li dxy 99 0.813889 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.429159D-01 + MO Center= -1.4D-01, -1.3D+00, -1.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.405574 2 H s 53 -4.319759 4 H s + 32 2.578804 2 H s 52 -2.577620 4 H s + 69 2.585019 5 Li s 127 -2.574253 7 Li s + 124 -1.413527 7 Li px 68 1.403354 5 Li pz + 95 1.326146 6 Li px 97 -1.331385 6 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.452400D-01 + MO Center= -7.2D-01, -1.4D+00, -7.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.624546 2 H s 52 -1.629199 4 H s + 24 0.989321 1 Li dxx 29 -0.987272 1 Li dzz + 53 -0.957229 4 H s 131 0.924223 7 Li s + 73 -0.896950 5 Li s 17 -0.827999 1 Li pz + 28 0.827599 1 Li dyz 33 0.820847 2 H s + + Vector 75 Occ=0.000000D+00 E= 2.616135D-01 + MO Center= -2.0D-01, -1.5D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.169931 1 Li s 102 -4.487050 6 Li s + 25 1.473337 1 Li dxy 28 1.450815 1 Li dyz + 32 1.438901 2 H s 52 1.435182 4 H s + 113 1.395291 6 Li dxy 116 1.381027 6 Li dyz + 6 -0.902019 1 Li s 131 -0.793110 7 Li s + + Vector 76 Occ=0.000000D+00 E= 2.850258D-01 + MO Center= 4.1D-01, -1.2D+00, 3.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.094736 6 Li s 94 -5.662911 6 Li s + 14 -4.320313 1 Li s 97 3.969755 6 Li pz + 95 3.939905 6 Li px 52 3.863186 4 H s + 53 3.722898 4 H s 32 3.677876 2 H s + 33 3.523565 2 H s 65 -2.469058 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.924896D-01 + MO Center= -4.4D-01, -1.2D+00, -4.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.401906 1 Li s 102 -10.734676 6 Li s + 10 -6.560132 1 Li s 6 -4.527436 1 Li s + 7 -4.033268 1 Li px 9 -3.949465 1 Li pz + 73 -3.099959 5 Li s 131 -3.091543 7 Li s + 98 2.988069 6 Li s 95 -2.940723 6 Li px + + Vector 78 Occ=0.000000D+00 E= 3.023919D-01 + MO Center= -2.8D-01, -1.4D+00, -2.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.686169 2 H s 53 -7.603598 4 H s + 32 6.112024 2 H s 52 -6.029364 4 H s + 73 -4.294143 5 Li s 131 4.256029 7 Li s + 95 3.527800 6 Li px 97 -3.543461 6 Li pz + 124 -3.274418 7 Li px 68 3.209352 5 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.118774D-01 + MO Center= -7.4D-01, -1.1D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.456243 5 Li s 131 -4.464951 7 Li s + 69 -2.053579 5 Li s 127 2.035252 7 Li s + 17 2.021485 1 Li pz 15 -1.990307 1 Li px + 9 -1.472091 1 Li pz 7 1.419652 1 Li px + 85 1.330319 5 Li dxz 28 -1.311302 1 Li dyz + + Vector 80 Occ=0.000000D+00 E= 3.406408D-01 + MO Center= -7.7D-01, -1.2D+00, -7.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.407157 1 Li s 131 -5.796754 7 Li s + 73 -5.753226 5 Li s 10 -4.180764 1 Li s + 65 3.123567 5 Li s 123 3.130850 7 Li s + 69 2.897392 5 Li s 127 2.905177 7 Li s + 102 2.886092 6 Li s 26 2.399728 1 Li dxz + + Vector 81 Occ=0.000000D+00 E= 3.441423D-01 + MO Center= 3.5D-01, 2.7D+00, 3.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.117729 6 Li s 14 -5.065708 1 Li s + 33 2.691217 2 H s 53 2.673343 4 H s + 98 -2.274889 6 Li s 95 1.709281 6 Li px + 97 1.667521 6 Li pz 42 1.470319 3 H s + 149 1.377925 8 H s 103 -1.268631 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.612520D-01 + MO Center= -5.9D-01, -7.4D-01, -5.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.481201 4 H s 33 2.451210 2 H s + 65 1.439310 5 Li s 123 1.435111 7 Li s + 6 1.372729 1 Li s 102 1.209454 6 Li s + 98 -0.914426 6 Li s 27 -0.850586 1 Li dyy + 14 -0.824687 1 Li s 94 0.825493 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.816658D-01 + MO Center= -5.8D-01, -1.3D+00, 3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.997644 1 Li s 131 -6.575697 7 Li s + 94 -3.136557 6 Li s 73 -2.774237 5 Li s + 98 -2.249658 6 Li s 115 1.738672 6 Li dyy + 117 1.738653 6 Li dzz 123 1.657058 7 Li s + 112 1.532032 6 Li dxx 17 1.208880 1 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.819716D-01 + MO Center= 1.9D-01, -8.7D-01, -6.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.656517 5 Li s 131 -10.047820 7 Li s + 15 -4.013576 1 Li px 17 3.916349 1 Li pz + 33 3.393077 2 H s 53 -3.168707 4 H s + 65 -3.157714 5 Li s 123 2.759290 7 Li s + 88 1.921952 5 Li dzz 86 1.879802 5 Li dyy + + Vector 85 Occ=0.000000D+00 E= 3.902052D-01 + MO Center= -2.6D-01, -1.1D+00, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.731890 4 H s 33 -2.270807 2 H s + 73 -2.193122 5 Li s 131 2.003436 7 Li s + 15 0.932604 1 Li px 88 -0.777010 5 Li dzz + 141 0.743444 7 Li dxx 17 -0.708947 1 Li pz + 126 -0.699930 7 Li pz 31 -0.632653 2 H s + + Vector 86 Occ=0.000000D+00 E= 3.904792D-01 + MO Center= -2.3D-02, -1.2D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.762854 1 Li s 102 -3.515181 6 Li s + 33 2.080988 2 H s 53 1.579574 4 H s + 66 -1.209134 5 Li px 126 -1.066511 7 Li pz + 17 1.034549 1 Li pz 10 -0.986399 1 Li s + 15 0.928237 1 Li px 13 -0.776831 1 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.937158D-01 + MO Center= 3.5D-01, 2.6D-01, 3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.577858 6 Li s 94 -1.545180 6 Li s + 98 -1.189158 6 Li s 73 -1.002442 5 Li s + 131 -0.931421 7 Li s 96 0.904661 6 Li py + 115 0.882335 6 Li dyy 92 -0.720988 6 Li py + 149 0.678181 8 H s 112 0.663901 6 Li dxx + + Vector 88 Occ=0.000000D+00 E= 4.026213D-01 + MO Center= 1.2D-01, -1.3D+00, -1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.614001 4 H s 33 2.545128 2 H s + 26 2.185663 1 Li dxz 6 1.937806 1 Li s + 95 1.796321 6 Li px 97 1.727108 6 Li pz + 7 1.661944 1 Li px 9 1.654504 1 Li pz + 114 -1.644009 6 Li dxz 112 -1.577891 6 Li dxx + + Vector 89 Occ=0.000000D+00 E= 4.028086D-01 + MO Center= -3.7D-01, -7.9D-01, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.975552 4 H s 32 0.942485 2 H s + 97 -0.926400 6 Li pz 125 -0.820643 7 Li py + 95 0.807764 6 Li px 67 0.774534 5 Li py + 121 0.696396 7 Li py 63 -0.662965 5 Li py + 129 0.641946 7 Li py 71 -0.622108 5 Li py + + Vector 90 Occ=0.000000D+00 E= 4.194385D-01 + MO Center= -6.8D-01, -1.2D+00, -5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.586402 4 H s 52 2.419476 4 H s + 33 -2.385420 2 H s 32 -2.243642 2 H s + 97 2.161254 6 Li pz 73 2.127297 5 Li s + 131 -1.942442 7 Li s 95 -1.825646 6 Li px + 126 -1.496756 7 Li pz 66 1.457023 5 Li px + + Vector 91 Occ=0.000000D+00 E= 4.205511D-01 + MO Center= 2.2D-01, -1.4D+00, 1.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.907803 6 Li s 26 2.832359 1 Li dxz + 95 2.341823 6 Li px 97 2.057480 6 Li pz + 114 -2.035613 6 Li dxz 9 1.940525 1 Li pz + 7 1.849450 1 Li px 112 -1.854200 6 Li dxx + 6 1.752776 1 Li s 117 -1.698748 6 Li dzz + + Vector 92 Occ=0.000000D+00 E= 4.428545D-01 + MO Center= -9.6D-01, -1.4D+00, -9.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.958568 1 Li s 8 -1.869045 1 Li py + 53 -1.342672 4 H s 33 -1.331137 2 H s + 26 1.274999 1 Li dxz 4 1.226122 1 Li py + 12 1.187881 1 Li py 102 -1.159950 6 Li s + 73 -0.908579 5 Li s 131 -0.910376 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.639580D-01 + MO Center= 6.2D-01, 4.0D+00, 6.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.854240 7 Li s 73 1.844339 5 Li s + 15 -0.598495 1 Li px 17 0.598692 1 Li pz + 127 -0.436548 7 Li s 69 0.414658 5 Li s + 154 -0.406694 8 H px 156 0.404813 8 H pz + 47 -0.401346 3 H px 49 0.399391 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.669462D-01 + MO Center= -6.0D-01, -1.4D+00, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.789125 4 H s 33 5.745290 2 H s + 52 3.755846 4 H s 32 3.694212 2 H s + 98 -3.444992 6 Li s 68 -2.944592 5 Li pz + 124 -2.948619 7 Li px 26 -2.864016 1 Li dxz + 141 -2.498887 7 Li dxx 88 -2.484240 5 Li dzz + + Vector 95 Occ=0.000000D+00 E= 4.763514D-01 + MO Center= -7.8D-01, -1.5D+00, -6.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.209359 2 H s 52 -4.787669 4 H s + 9 -4.241818 1 Li pz 7 3.919513 1 Li px + 131 2.950479 7 Li s 73 -2.892287 5 Li s + 13 2.252993 1 Li pz 11 -2.144074 1 Li px + 127 -2.000464 7 Li s 69 1.958274 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.783420D-01 + MO Center= -4.6D-01, -1.0D+00, -5.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.237896 4 H s 24 3.974805 1 Li dxx + 98 3.858928 6 Li s 29 3.829707 1 Li dzz + 32 -3.819091 2 H s 7 3.557039 1 Li px + 53 -3.340891 4 H s 33 -3.198531 2 H s + 9 3.128000 1 Li pz 114 -2.208941 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.983158D-01 + MO Center= 4.0D-01, 2.8D+00, 4.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.076437 6 Li s 53 -2.798122 4 H s + 33 -2.770736 2 H s 102 -2.752477 6 Li s + 24 -1.859132 1 Li dxx 29 -1.862599 1 Li dzz + 95 -1.669722 6 Li px 97 -1.658981 6 Li pz + 7 -1.449304 1 Li px 9 -1.451837 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.146191D-01 + MO Center= -9.7D-02, -1.2D+00, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.722292 5 Li s 123 -2.695734 7 Li s + 9 -2.522037 1 Li pz 7 2.502496 1 Li px + 88 -2.185239 5 Li dzz 141 2.127340 7 Li dxx + 68 -2.007837 5 Li pz 124 1.936157 7 Li px + 83 -1.872347 5 Li dxx 146 1.863287 7 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.237108D-01 + MO Center= 1.9D-01, -9.7D-01, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.308829 2 H s 52 3.316198 4 H s + 112 -3.034547 6 Li dxx 117 -3.015686 6 Li dzz + 95 2.979075 6 Li px 97 2.916326 6 Li pz + 26 2.225168 1 Li dxz 65 -2.151791 5 Li s + 123 -2.159433 7 Li s 14 2.127866 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.329882D-01 + MO Center= 6.2D-01, 3.8D+00, 6.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.713554 6 Li s 14 -5.666900 1 Li s + 149 3.737704 8 H s 42 -3.666525 3 H s + 150 -3.238354 8 H s 43 3.094370 3 H s + 73 -1.523805 5 Li s 131 -1.422504 7 Li s + 103 -1.290984 6 Li px 105 -1.283093 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.795996D-01 + MO Center= -9.8D-02, -1.6D+00, -1.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.867282 2 H s 52 -5.749755 4 H s + 97 -1.954627 6 Li pz 95 1.921519 6 Li px + 123 -1.807539 7 Li s 65 1.795058 5 Li s + 124 -1.626300 7 Li px 68 1.575806 5 Li pz + 31 -1.247619 2 H s 51 1.198267 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.893260D-01 + MO Center= 2.0D-02, -1.6D+00, -8.7D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.555589 4 H s 32 4.250046 2 H s + 94 -4.215260 6 Li s 6 -3.418553 1 Li s + 98 2.773565 6 Li s 102 -2.716050 6 Li s + 33 -2.501619 2 H s 53 -2.506232 4 H s + 24 2.297675 1 Li dxx 29 2.306071 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.944932D-01 + MO Center= 6.0D-02, -1.3D+00, 4.4D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.127791 4 H s 32 3.094427 2 H s + 73 1.914753 5 Li s 131 -1.920242 7 Li s + 65 1.254150 5 Li s 123 -1.239738 7 Li s + 69 -1.149263 5 Li s 127 1.153981 7 Li s + 97 -0.955216 6 Li pz 95 0.934651 6 Li px + + Vector 104 Occ=0.000000D+00 E= 7.241174D-01 + MO Center= 5.2D-02, -1.3D+00, 4.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.838922 6 Li s 32 2.783416 2 H s + 52 2.761157 4 H s 14 -1.807434 1 Li s + 95 1.195741 6 Li px 97 1.154104 6 Li pz + 65 -1.144528 5 Li s 123 -1.139952 7 Li s + 68 -1.127080 5 Li pz 124 -1.126340 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.710524D-01 + MO Center= -3.7D-01, -1.5D+00, -3.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.446704 4 H s 32 3.378864 2 H s + 9 -1.984781 1 Li pz 7 1.950567 1 Li px + 29 -1.464045 1 Li dzz 24 1.445126 1 Li dxx + 97 -1.120445 6 Li pz 95 1.074067 6 Li px + 53 -0.925122 4 H s 33 0.901039 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.088545D-01 + MO Center= 1.8D-01, -1.3D+00, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.953699 7 Li s 65 0.915677 5 Li s + 112 0.885319 6 Li dxx 117 -0.874988 6 Li dzz + 37 -0.785125 2 H px 59 0.776942 4 H pz + 97 0.719357 6 Li pz 95 -0.691567 6 Li px + 69 0.576345 5 Li s 127 -0.574089 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.195856D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.515340 1 Li s 32 -2.212821 2 H s + 52 -2.162869 4 H s 102 2.093462 6 Li s + 53 2.053278 4 H s 33 2.041968 2 H s + 98 -1.875233 6 Li s 14 -1.180820 1 Li s + 7 1.116564 1 Li px 9 1.108095 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.256455D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.249166 6 Li s 148 -0.748049 8 H s + 41 -0.742279 3 H s 98 -0.689161 6 Li s + 47 0.654060 3 H px 49 0.656916 3 H pz + 154 -0.650930 8 H px 156 -0.653727 8 H pz + 42 0.624532 3 H s 149 0.608599 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.480156D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850659 3 H px 49 -0.845995 3 H pz + 154 -0.847801 8 H px 156 0.842939 8 H pz + 69 -0.183238 5 Li s 127 0.177869 7 Li s + 72 -0.064493 5 Li pz 128 0.061173 7 Li px + 99 0.060467 6 Li px 101 -0.059162 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.511172D-01 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.189660 8 H py 48 1.179936 3 H py + 98 -1.104074 6 Li s 10 0.612585 1 Li s + 53 0.504719 4 H s 33 0.496441 2 H s + 14 -0.449756 1 Li s 32 -0.349022 2 H s + 52 -0.336510 4 H s 6 0.300523 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.875744D-01 + MO Center= -7.7D-02, -1.3D+00, -1.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.516293 5 Li s 123 1.514185 7 Li s + 94 -1.398863 6 Li s 53 -1.318933 4 H s + 33 -1.305424 2 H s 115 1.027823 6 Li dyy + 69 0.963775 5 Li s 127 0.942832 7 Li s + 6 -0.890948 1 Li s 59 0.665222 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117723D+00 + MO Center= -5.1D-01, -9.1D-01, -6.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.686866 5 Li dxy 139 -0.666741 7 Li dyz + 79 -0.625142 5 Li dxz 137 0.623384 7 Li dxz + 77 -0.528136 5 Li dxx 140 0.503991 7 Li dzz + 81 0.500602 5 Li dyz 136 -0.497584 7 Li dxy + 65 0.355712 5 Li s 85 0.334753 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.124725D+00 + MO Center= -4.2D-01, -1.0D+00, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.430461 1 Li s 6 1.402237 1 Li s + 102 1.358185 6 Li s 94 -1.049099 6 Li s + 98 -0.776561 6 Li s 137 -0.653891 7 Li dxz + 79 -0.647411 5 Li dxz 10 0.607779 1 Li s + 77 -0.540876 5 Li dxx 140 -0.538235 7 Li dzz + + Vector 114 Occ=0.000000D+00 E= 1.127270D+00 + MO Center= -6.5D-01, -8.8D-01, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.993280 4 H s 78 0.978093 5 Li dxy + 33 0.970431 2 H s 139 -0.963768 7 Li dyz + 137 -0.867502 7 Li dxz 79 0.853530 5 Li dxz + 131 0.742406 7 Li s 73 -0.735067 5 Li s + 143 0.565381 7 Li dxz 85 -0.555832 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130653D+00 + MO Center= -6.3D-01, -8.9D-01, -6.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.519859 1 Li s 78 -1.154282 5 Li dxy + 139 -1.148974 7 Li dyz 98 -1.096065 6 Li s + 94 -1.011937 6 Li s 53 0.981832 4 H s + 33 0.960093 2 H s 131 -0.727469 7 Li s + 6 -0.718386 1 Li s 73 -0.720168 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.143026D+00 + MO Center= 6.3D-01, -1.4D+00, 6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.629244 6 Li s 53 -1.334785 4 H s + 33 -1.316383 2 H s 102 -1.276767 6 Li s + 107 -1.228030 6 Li dxy 110 -1.210093 6 Li dyz + 6 1.176870 1 Li s 10 0.996307 1 Li s + 73 0.885349 5 Li s 131 0.870555 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.147144D+00 + MO Center= 2.7D-01, -1.3D+00, 2.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.064686 1 Li s 94 -3.196241 6 Li s + 65 -2.245164 5 Li s 123 -2.244424 7 Li s + 14 -2.052400 1 Li s 102 1.782567 6 Li s + 98 -1.633456 6 Li s 53 1.357843 4 H s + 33 1.328751 2 H s 115 1.283354 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.152598D+00 + MO Center= -2.1D-01, -1.2D+00, -1.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.194061 1 Li s 6 -2.821963 1 Li s + 10 -1.688655 1 Li s 94 -1.541944 6 Li s + 73 -1.375658 5 Li s 131 -1.372587 7 Li s + 27 0.957361 1 Li dyy 115 0.798005 6 Li dyy + 26 0.776813 1 Li dxz 117 0.770048 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.161891D+00 + MO Center= -1.2D-01, -1.1D+00, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.504169 7 Li s 65 2.427443 5 Li s + 33 2.013138 2 H s 53 -1.968053 4 H s + 32 1.211561 2 H s 52 -1.190247 4 H s + 83 -0.921855 5 Li dxx 146 0.919302 7 Li dzz + 82 -0.851363 5 Li dzz 135 0.847878 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.167873D+00 + MO Center= 4.2D-01, -1.3D+00, 4.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.594448 4 H s 33 2.529992 2 H s + 32 1.880398 2 H s 52 -1.888237 4 H s + 110 -1.130344 6 Li dyz 107 1.115513 6 Li dxy + 95 0.998070 6 Li px 97 -0.997119 6 Li pz + 69 0.975172 5 Li s 127 -0.940439 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.170616D+00 + MO Center= 2.6D-01, -1.3D+00, 2.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.891874 5 Li s 123 1.822448 7 Li s + 98 1.732139 6 Li s 33 -1.508242 2 H s + 53 -1.418865 4 H s 108 1.406589 6 Li dxz + 114 -1.121970 6 Li dxz 6 1.101236 1 Li s + 94 1.085103 6 Li s 14 -0.847347 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.177598D+00 + MO Center= -2.2D-01, -1.1D+00, -2.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.396265 5 Li s 123 -1.376994 7 Li s + 131 1.159358 7 Li s 73 -1.143110 5 Li s + 69 0.761469 5 Li s 127 -0.758035 7 Li s + 86 -0.746690 5 Li dyy 144 0.737717 7 Li dyy + 110 -0.696751 6 Li dyz 107 0.693262 6 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.185831D+00 + MO Center= -4.8D-01, -1.0D+00, -5.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.537103 6 Li s 6 1.459296 1 Li s + 53 1.285557 4 H s 33 1.263738 2 H s + 94 -1.001962 6 Li s 81 -0.877938 5 Li dyz + 136 -0.872537 7 Li dxy 102 0.835674 6 Li s + 97 0.658475 6 Li pz 95 0.654422 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.188849D+00 + MO Center= -5.6D-01, -9.7D-01, -5.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.731041 5 Li s 123 -1.730706 7 Li s + 73 -1.342612 5 Li s 131 1.347845 7 Li s + 69 1.048106 5 Li s 127 -1.046615 7 Li s + 52 -0.875990 4 H s 32 0.869981 2 H s + 81 0.786974 5 Li dyz 136 -0.789385 7 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.198107D+00 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.765974 1 Li s 94 -2.539108 6 Li s + 27 -1.468296 1 Li dyy 14 -1.453232 1 Li s + 10 1.333807 1 Li s 53 -1.306883 4 H s + 33 -1.299797 2 H s 112 1.146705 6 Li dxx + 117 1.147724 6 Li dzz 32 -1.097466 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.213963D+00 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.996492 6 Li s 6 -3.085006 1 Li s + 115 -1.740949 6 Li dyy 10 -1.628707 1 Li s + 117 -1.495709 6 Li dzz 112 -1.480352 6 Li dxx + 27 1.280755 1 Li dyy 98 1.272369 6 Li s + 26 -1.202121 1 Li dxz 65 -1.154446 5 Li s + + Vector 127 Occ=0.000000D+00 E= 1.242436D+00 + MO Center= -9.7D-01, -1.6D+00, -9.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.336899 7 Li s 65 -1.323020 5 Li s + 22 1.227475 1 Li dyz 19 -1.203472 1 Li dxy + 73 1.038685 5 Li s 28 -1.033218 1 Li dyz + 131 -1.035538 7 Li s 25 1.016737 1 Li dxy + 9 -0.841421 1 Li pz 7 0.831124 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.298715D+00 + MO Center= -8.9D-01, -1.5D+00, -8.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.392136 7 Li s 73 1.380624 5 Li s + 17 0.783453 1 Li pz 18 -0.784278 1 Li dxx + 23 0.786672 1 Li dzz 15 -0.770651 1 Li px + 22 0.755511 1 Li dyz 19 -0.748246 1 Li dxy + 32 -0.706612 2 H s 52 0.689936 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.313067D+00 + MO Center= -8.2D-01, -1.5D+00, -8.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.264331 1 Li s 123 3.019001 7 Li s + 65 2.993274 5 Li s 94 -2.782676 6 Li s + 6 -2.220076 1 Li s 26 1.418560 1 Li dxz + 73 -1.413710 5 Li s 131 -1.410056 7 Li s + 20 -1.251232 1 Li dxz 27 1.256752 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.339131D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.548637 3 H s 148 -6.546107 8 H s + 49 2.871099 3 H pz 156 2.872256 8 H pz + 47 2.856528 3 H px 154 2.857749 8 H px + 102 -1.807037 6 Li s 14 1.431028 1 Li s + 149 -1.055663 8 H s 42 1.047590 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.398937D+00 + MO Center= -3.2D-01, -1.3D+00, -2.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.862312 7 Li s 65 5.730288 5 Li s + 146 -2.167791 7 Li dzz 83 -2.116788 5 Li dxx + 144 -2.100075 7 Li dyy 86 -2.053117 5 Li dyy + 141 -1.896948 7 Li dxx 88 -1.851587 5 Li dzz + 98 -1.525168 6 Li s 135 -1.442659 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.442514D+00 + MO Center= -8.8D-02, -1.2D+00, -1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.128323 5 Li s 123 -9.887051 7 Li s + 83 -3.594297 5 Li dxx 146 3.514898 7 Li dzz + 88 -3.447335 5 Li dzz 86 -3.402905 5 Li dyy + 141 3.364658 7 Li dxx 144 3.320952 7 Li dyy + 82 -2.039407 5 Li dzz 135 1.989832 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.495336D+00 + MO Center= -4.2D-01, -1.1D+00, -3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.738497 7 Li s 65 11.426827 5 Li s + 94 8.931628 6 Li s 6 8.645932 1 Li s + 141 -4.325025 7 Li dxx 88 -4.218346 5 Li dzz + 144 -3.929020 7 Li dyy 146 -3.909581 7 Li dzz + 86 -3.833477 5 Li dyy 83 -3.803093 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.517383D+00 + MO Center= -3.5D-01, -1.0D+00, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.493251 5 Li s 123 -12.356155 7 Li s + 88 -4.360355 5 Li dzz 141 4.301042 7 Li dxx + 83 -4.118111 5 Li dxx 146 4.080157 7 Li dzz + 86 -3.954025 5 Li dyy 144 3.904857 7 Li dyy + 80 -2.274249 5 Li dyy 138 2.248490 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527219D+00 + MO Center= 3.6D-01, -1.3D+00, 3.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.017768 6 Li s 65 -8.063346 5 Li s + 123 -7.998106 7 Li s 6 6.551343 1 Li s + 112 -6.331988 6 Li dxx 117 -6.338122 6 Li dzz + 115 -5.757598 6 Li dyy 109 -3.361805 6 Li dyy + 90 -3.129823 6 Li s 88 2.811524 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.607447D+00 + MO Center= -6.6D-01, -1.6D+00, -6.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.920434 1 Li s 94 -9.012936 6 Li s + 24 -7.521475 1 Li dxx 29 -7.517064 1 Li dzz + 27 -6.507308 1 Li dyy 21 -3.875043 1 Li dyy + 112 3.817699 6 Li dxx 117 3.794881 6 Li dzz + 2 -3.621983 1 Li s 18 -3.260243 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239836D+00 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.011341 6 Li s 14 -1.692503 1 Li s + 41 -1.438145 3 H s 148 -1.404745 8 H s + 40 1.125763 3 H s 147 1.117612 8 H s + 42 1.020614 3 H s 149 1.014237 8 H s + 98 -0.596005 6 Li s 150 -0.469995 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.366054D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.705417 3 H s 148 -3.718525 8 H s + 102 3.579329 6 Li s 14 -2.376220 1 Li s + 149 2.021351 8 H s 42 -2.002181 3 H s + 150 -1.486524 8 H s 43 1.442311 3 H s + 147 1.103560 8 H s 40 -1.094509 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.394378D+00 + MO Center= -6.0D-03, -1.5D+00, 5.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.896422 2 H s 52 3.801650 4 H s + 31 -2.125317 2 H s 51 -2.068943 4 H s + 30 1.194263 2 H s 50 1.161632 4 H s + 124 -0.913273 7 Li px 68 -0.891921 5 Li pz + 95 0.782725 6 Li px 97 0.746762 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.424472D+00 + MO Center= 7.5D-02, -1.5D+00, 5.0D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.077930 4 H s 32 3.949019 2 H s + 51 2.115636 4 H s 31 -2.054334 2 H s + 50 -1.190190 4 H s 30 1.156918 2 H s + 97 -1.090432 6 Li pz 95 1.038895 6 Li px + 68 0.898500 5 Li pz 124 -0.867209 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.232462D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.553478 3 H s 102 -0.553264 6 Li s + 148 0.550381 8 H s 46 0.523482 3 H pz + 44 0.520835 3 H px 153 -0.523014 8 H pz + 151 -0.520367 8 H px 49 -0.389159 3 H pz + 156 0.389492 8 H pz 47 -0.387188 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.539778D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.863577 7 Li s 73 0.856080 5 Li s + 44 0.590412 3 H px 151 0.593300 8 H px + 46 -0.587285 3 H pz 153 -0.590072 8 H pz + 17 0.290728 1 Li pz 15 -0.288807 1 Li px + 47 -0.284322 3 H px 154 -0.285390 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558035D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.053224 6 Li s 45 -0.839181 3 H py + 152 -0.833466 8 H py 53 -0.769423 4 H s + 33 -0.764126 2 H s 48 0.412281 3 H py + 155 0.409779 8 H py 94 0.310544 6 Li s + 99 -0.279280 6 Li px 101 -0.274133 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.707141D+00 + MO Center= 3.6D-02, -1.5D+00, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.868307 2 H py 55 -0.872004 4 H py + 32 -0.663702 2 H s 52 0.662474 4 H s + 38 -0.556148 2 H py 58 0.558761 4 H py + 73 -0.317132 5 Li s 131 0.315855 7 Li s + 33 -0.279544 2 H s 53 0.278843 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.737499D+00 + MO Center= 2.9D-02, -1.4D+00, 3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.881065 2 H py 55 -0.876025 4 H py + 32 0.822543 2 H s 52 0.821364 4 H s + 33 0.591272 2 H s 53 0.593182 4 H s + 38 0.585501 2 H py 58 0.582411 4 H py + 14 -0.441735 1 Li s 6 -0.399543 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825102D+00 + MO Center= -2.5D-02, -1.5D+00, -2.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544742 1 Li s 36 -0.833575 2 H pz + 54 -0.827224 4 H px 10 -0.653336 1 Li s + 39 0.627314 2 H pz 57 0.622589 4 H px + 7 0.579707 1 Li px 9 0.581075 1 Li pz + 32 -0.505788 2 H s 102 0.494212 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.843400D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645366 3 H px 46 -0.641743 3 H pz + 151 -0.642436 8 H px 153 0.638855 8 H pz + 47 -0.468618 3 H px 49 0.465980 3 H pz + 154 0.466800 8 H px 156 -0.464205 8 H pz + 69 0.044637 5 Li s 73 0.043026 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.844882D+00 + MO Center= 3.4D-02, -1.5D+00, 1.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.901831 4 H px 36 0.889902 2 H pz + 32 0.881068 2 H s 52 -0.881294 4 H s + 9 -0.706290 1 Li pz 7 0.698352 1 Li px + 57 0.697051 4 H px 39 -0.687852 2 H pz + 73 -0.500702 5 Li s 131 0.498895 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845107D+00 + MO Center= 6.8D-01, 4.3D+00, 6.9D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910723 8 H py 45 0.904202 3 H py + 155 0.663052 8 H py 48 -0.658746 3 H py + 98 0.288117 6 Li s 10 -0.216272 1 Li s + 6 -0.143785 1 Li s 94 0.081577 6 Li s + 150 -0.073197 8 H s 7 -0.070179 1 Li px + + Vector 150 Occ=0.000000D+00 E= 3.982313D+00 + MO Center= -1.2D-01, -1.5D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.167831 7 Li s 65 -1.034100 5 Li s + 34 -0.950344 2 H px 37 0.857880 2 H px + 56 0.854504 4 H pz 59 -0.773229 4 H pz + 73 0.337917 5 Li s 144 -0.336283 7 Li dyy + 131 -0.324558 7 Li s 95 0.318926 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.992093D+00 + MO Center= 2.1D-01, -1.5D+00, -6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.544622 6 Li s 65 -1.236022 5 Li s + 123 -1.094172 7 Li s 56 0.865277 4 H pz + 59 -0.784276 4 H pz 34 0.750068 2 H px + 115 -0.722988 6 Li dyy 37 -0.679218 2 H px + 112 -0.560450 6 Li dxx 6 0.549945 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.312136D+00 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.020992 6 Li s 65 2.906037 5 Li s + 123 2.919142 7 Li s 6 -1.437447 1 Li s + 89 -0.929989 6 Li s 60 -0.865207 5 Li s + 118 -0.869024 7 Li s 115 -0.740404 6 Li dyy + 144 -0.737508 7 Li dyy 86 -0.733436 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335943D+00 + MO Center= -6.3D-01, -8.9D-01, -6.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.340463 5 Li s 123 -3.328793 7 Li s + 60 -1.139546 5 Li s 118 1.135901 7 Li s + 73 1.092864 5 Li s 131 -1.094420 7 Li s + 61 0.895696 5 Li s 119 -0.892742 7 Li s + 83 -0.857315 5 Li dxx 86 -0.857913 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.366921D+00 + MO Center= -7.0D-01, -1.4D+00, -6.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.203616 1 Li s 123 1.586365 7 Li s + 65 1.569660 5 Li s 1 -1.216273 1 Li s + 2 1.006091 1 Li s 102 -0.973375 6 Li s + 94 -0.860634 6 Li s 27 -0.805504 1 Li dyy + 14 0.789778 1 Li s 24 -0.763552 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.425301D+00 + MO Center= 1.1D-01, -1.5D+00, 8.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.892266 1 Li s 94 2.750648 6 Li s + 89 -1.162144 6 Li s 90 1.011993 6 Li s + 1 -0.919821 1 Li s 24 -0.763051 1 Li dxx + 27 -0.766231 1 Li dyy 29 -0.762105 1 Li dzz + 106 -0.724308 6 Li dxx 111 -0.725949 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.037739D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644423 3 H s 148 -1.642878 8 H s + 102 -1.147966 6 Li s 49 0.943542 3 H pz + 156 0.943504 8 H pz 47 0.938767 3 H px + 154 0.938735 8 H px 46 -0.828825 3 H pz + 153 -0.828860 8 H pz 44 -0.824638 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781798D+00 + MO Center= 1.6D+00, -8.6D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586882 5 Li s 61 0.437443 5 Li s + 65 0.073910 5 Li s 73 -0.053568 5 Li s + 88 -0.035208 5 Li dzz 83 -0.033155 5 Li dxx + 86 -0.031832 5 Li dyy 53 0.028824 4 H s + + Vector 2 Occ=1.000000D+00 E=-1.781669D+00 + MO Center= -3.0D+00, -8.8D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586881 7 Li s 119 0.437448 7 Li s + 123 0.073894 7 Li s 131 -0.053653 7 Li s + 141 -0.035140 7 Li dxx 146 -0.033219 7 Li dzz + 144 -0.031786 7 Li dyy 33 0.028414 2 H s + + Vector 3 Occ=1.000000D+00 E=-1.771500D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587248 6 Li s 90 0.435055 6 Li s + 94 0.079803 6 Li s 112 -0.042128 6 Li dxx + 117 -0.042137 6 Li dzz 115 -0.036010 6 Li dyy + 102 -0.031022 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752480D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587372 1 Li s 2 0.433351 1 Li s + 6 0.097675 1 Li s 14 -0.048302 1 Li s + 24 -0.047102 1 Li dxx 29 -0.047116 1 Li dzz + 27 -0.040431 1 Li dyy 10 0.029317 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.417757D-01 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247262 3 H s 148 0.247124 8 H s + 42 0.187182 3 H s 149 0.187370 8 H s + 40 0.182075 3 H s 147 0.182041 8 H s + 102 0.071738 6 Li s 98 0.045174 6 Li s + 14 -0.034618 1 Li s 33 -0.031148 2 H s + + Vector 6 Occ=1.000000D+00 E=-2.906847D-01 + MO Center= 1.5D-02, -1.4D+00, -1.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.319962 4 H s 32 0.314927 2 H s + 6 0.172699 1 Li s 51 0.169253 4 H s + 94 0.169439 6 Li s 31 0.167078 2 H s + 50 0.116212 4 H s 30 0.114751 2 H s + 98 0.096045 6 Li s 65 0.093853 5 Li s + + Vector 7 Occ=1.000000D+00 E=-2.636483D-01 + MO Center= -7.5D-03, -1.4D+00, 1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.351725 2 H s 52 -0.348961 4 H s + 31 0.188614 2 H s 51 -0.186719 4 H s + 123 0.136218 7 Li s 65 -0.134306 5 Li s + 30 0.125260 2 H s 50 -0.123970 4 H s + 119 -0.057079 7 Li s 61 0.056416 5 Li s + + Vector 8 Occ=0.000000D+00 E=-1.581593D-01 + MO Center= -8.1D-01, -6.1D-01, -9.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.472406 5 Li s 127 0.461688 7 Li s + 65 0.419672 5 Li s 123 0.410615 7 Li s + 102 -0.240869 6 Li s 53 -0.212384 4 H s + 33 -0.206001 2 H s 68 -0.178539 5 Li pz + 124 -0.173324 7 Li px 73 0.140361 5 Li s + + Vector 9 Occ=0.000000D+00 E=-1.551102D-01 + MO Center= -8.6D-01, -5.9D-01, -7.3D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.601818 5 Li s 131 -0.604466 7 Li s + 127 -0.447510 7 Li s 69 0.438914 5 Li s + 123 -0.420954 7 Li s 65 0.412303 5 Li s + 33 0.249862 2 H s 53 -0.247747 4 H s + 17 0.231394 1 Li pz 15 -0.228940 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.462383D-01 + MO Center= 1.7D+00, -1.4D+00, 1.7D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.768865 6 Li s 102 0.397539 6 Li s + 14 -0.369814 1 Li s 94 0.285883 6 Li s + 10 -0.258533 1 Li s 6 -0.183812 1 Li s + 53 -0.139092 4 H s 33 -0.138122 2 H s + 95 0.135064 6 Li px 97 0.131794 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.278309D-01 + MO Center= -5.8D-01, -2.4D+00, -6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.837893 1 Li s 10 0.686707 1 Li s + 102 -0.326035 6 Li s 33 -0.232203 2 H s + 53 -0.226992 4 H s 100 -0.218990 6 Li py + 131 -0.215367 7 Li s 73 -0.210180 5 Li s + 98 0.164464 6 Li s 6 0.151602 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.205751D-01 + MO Center= -6.5D-01, -7.0D-01, -6.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.640423 1 Li s 10 0.519533 1 Li s + 131 -0.332751 7 Li s 73 -0.328413 5 Li s + 100 0.227104 6 Li py 53 -0.219208 4 H s + 33 -0.217104 2 H s 70 -0.173454 5 Li px + 6 0.172356 1 Li s 130 -0.172807 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.088834D-01 + MO Center= 3.4D-02, -9.3D-01, 2.8D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.660138 2 H s 53 -0.662294 4 H s + 131 -0.651838 7 Li s 73 0.646376 5 Li s + 101 -0.409192 6 Li pz 99 0.399298 6 Li px + 17 0.318089 1 Li pz 15 -0.312320 1 Li px + 128 -0.229905 7 Li px 70 0.228641 5 Li px + + Vector 14 Occ=0.000000D+00 E=-1.030540D-01 + MO Center= -4.6D-01, -1.3D+00, -4.4D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.451126 7 Li py 71 0.448328 5 Li py + 99 -0.202112 6 Li px 101 0.202706 6 Li pz + 70 -0.165825 5 Li px 130 0.166446 7 Li pz + 67 0.155523 5 Li py 125 -0.155937 7 Li py + 103 -0.116792 6 Li px 105 0.114404 6 Li pz + + Vector 15 Occ=0.000000D+00 E=-9.276967D-02 + MO Center= 5.2D-01, -7.1D-01, 5.1D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.530385 6 Li s 14 -2.173963 1 Li s + 100 0.821386 6 Li py 43 -0.726547 3 H s + 150 0.640878 8 H s 12 -0.424329 1 Li py + 103 -0.402007 6 Li px 105 -0.393436 6 Li pz + 104 0.354688 6 Li py 15 -0.337775 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.798781D-02 + MO Center= 2.8D-02, -9.3D-01, 2.3D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.570088 6 Li s 33 -1.081550 2 H s + 53 -1.085435 4 H s 14 -0.762664 1 Li s + 72 0.510348 5 Li pz 128 0.510179 7 Li px + 69 0.485161 5 Li s 127 0.482327 7 Li s + 99 -0.439844 6 Li px 101 -0.434663 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.590156D-02 + MO Center= 3.9D-01, -1.2D+00, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.813664 5 Li s 131 -1.694723 7 Li s + 33 1.307307 2 H s 53 -1.302811 4 H s + 99 0.830802 6 Li px 101 -0.826499 6 Li pz + 130 0.486704 7 Li pz 70 -0.474137 5 Li px + 17 0.425997 1 Li pz 74 -0.426482 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.491849D-02 + MO Center= 4.4D-02, -8.8D-01, 7.2D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.883188 6 Li s 131 -2.406335 7 Li s + 73 -2.277031 5 Li s 14 0.942854 1 Li s + 150 0.856495 8 H s 43 -0.802500 3 H s + 12 -0.763542 1 Li py 98 0.637972 6 Li s + 132 -0.639340 7 Li px 104 0.626891 6 Li py + + Vector 19 Occ=0.000000D+00 E=-6.858866D-02 + MO Center= -5.1D-01, -9.0D-01, -5.1D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.395627 6 Li s 14 1.077793 1 Li s + 10 -0.945291 1 Li s 131 -0.612565 7 Li s + 33 -0.570940 2 H s 53 -0.568285 4 H s + 17 0.559340 1 Li pz 73 -0.561115 5 Li s + 15 0.551432 1 Li px 71 -0.483033 5 Li py + + Vector 20 Occ=0.000000D+00 E=-6.735538D-02 + MO Center= 1.5D+00, -3.1D-01, 1.5D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.637968 1 Li s 102 -8.869557 6 Li s + 15 1.454854 1 Li px 17 1.424746 1 Li pz + 150 -1.187040 8 H s 43 1.109457 3 H s + 103 1.080081 6 Li px 105 1.074748 6 Li pz + 33 -1.050882 2 H s 53 -1.040809 4 H s + + Vector 21 Occ=0.000000D+00 E=-6.287834D-02 + MO Center= -1.8D-01, 5.4D-01, -2.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.548436 6 Li s 73 -3.320742 5 Li s + 131 -3.289534 7 Li s 98 2.644328 6 Li s + 53 -1.660473 4 H s 33 -1.642420 2 H s + 43 -1.323084 3 H s 150 0.929414 8 H s + 99 -0.916820 6 Li px 101 -0.911871 6 Li pz + + Vector 22 Occ=0.000000D+00 E=-5.728553D-02 + MO Center= 6.4D-01, -2.5D-01, 6.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.845250 7 Li s 73 4.812145 5 Li s + 105 1.758953 6 Li pz 103 -1.717399 6 Li px + 76 1.476277 5 Li pz 132 -1.483542 7 Li px + 101 1.306584 6 Li pz 99 -1.270611 6 Li px + 128 -0.816933 7 Li px 72 0.810049 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.333259D-02 + MO Center= 1.1D-01, -1.4D+00, 1.3D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.562567 6 Li s 14 -4.753613 1 Li s + 10 -2.021922 1 Li s 103 -1.464139 6 Li px + 105 -1.397787 6 Li pz 131 -1.361415 7 Li s + 73 -1.257629 5 Li s 150 0.687470 8 H s + 98 0.683425 6 Li s 99 -0.563778 6 Li px + + Vector 24 Occ=0.000000D+00 E=-5.145681D-02 + MO Center= 1.0D+00, -6.6D-01, 9.7D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.296187 6 Li s 14 12.335697 1 Li s + 98 -3.387988 6 Li s 103 2.683591 6 Li px + 10 2.657322 1 Li s 105 2.612460 6 Li pz + 15 2.116535 1 Li px 17 2.087288 1 Li pz + 43 1.553743 3 H s 150 -1.547919 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.846943D-02 + MO Center= -1.4D+00, -1.3D-02, -1.4D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.873556 7 Li s 73 2.850849 5 Li s + 76 1.311073 5 Li pz 132 -1.310829 7 Li px + 69 1.128193 5 Li s 127 -1.132161 7 Li s + 105 0.963540 6 Li pz 103 -0.947731 6 Li px + 72 0.910379 5 Li pz 128 -0.911899 7 Li px + + Vector 26 Occ=0.000000D+00 E=-4.717836D-02 + MO Center= -2.1D+00, -2.0D+00, -2.1D+00, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.087929 1 Li s 102 -3.565145 6 Li s + 10 3.025855 1 Li s 73 -2.968724 5 Li s + 131 -2.947743 7 Li s 16 1.226712 1 Li py + 15 1.127801 1 Li px 17 1.128375 1 Li pz + 134 1.118733 7 Li pz 74 1.105401 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.452497D-02 + MO Center= -7.0D-01, -2.2D+00, -6.7D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.043272 5 Li s 131 -4.995907 7 Li s + 105 1.558461 6 Li pz 103 -1.499471 6 Li px + 75 -1.034105 5 Li py 133 1.032609 7 Li py + 127 -0.894446 7 Li s 69 0.887518 5 Li s + 134 0.739297 7 Li pz 74 -0.718076 5 Li px + + Vector 28 Occ=0.000000D+00 E=-4.240068D-02 + MO Center= 4.4D-01, -1.3D+00, 4.4D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.924901 7 Li s 73 4.842635 5 Li s + 103 -2.087610 6 Li px 105 2.042359 6 Li pz + 132 -1.571010 7 Li px 76 1.557331 5 Li pz + 134 0.828905 7 Li pz 74 -0.791903 5 Li px + 133 -0.576962 7 Li py 75 0.561593 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.635429D-02 + MO Center= -1.2D+00, -1.1D+00, -1.2D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.966990 1 Li s 73 -11.311690 5 Li s + 131 -11.351518 7 Li s 102 8.845274 6 Li s + 16 3.899324 1 Li py 76 -2.656735 5 Li pz + 132 -2.625762 7 Li px 98 2.154088 6 Li s + 134 1.532694 7 Li pz 74 1.473546 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.585465D-02 + MO Center= 5.7D-01, -1.2D+00, 5.2D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.264452 1 Li s 102 -13.063002 6 Li s + 131 -4.116975 7 Li s 73 -4.047302 5 Li s + 103 2.484403 6 Li px 105 2.443859 6 Li pz + 104 2.277034 6 Li py 10 2.217041 1 Li s + 15 2.174117 1 Li px 17 2.169609 1 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.188181D-02 + MO Center= -8.7D-02, -1.7D+00, -9.2D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.702620 1 Li s 73 -12.460879 5 Li s + 131 -12.475112 7 Li s 102 -7.340181 6 Li s + 10 5.009624 1 Li s 15 4.005803 1 Li px + 17 3.932410 1 Li pz 76 -3.068826 5 Li pz + 132 -3.050718 7 Li px 98 -2.917520 6 Li s + + Vector 32 Occ=0.000000D+00 E=-3.012344D-02 + MO Center= -1.6D+00, -1.2D+00, -1.6D+00, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.800034 1 Li s 73 -6.275956 5 Li s + 131 -5.876461 7 Li s 76 -2.901264 5 Li pz + 132 -2.858154 7 Li px 102 2.658310 6 Li s + 15 2.356275 1 Li px 17 2.127839 1 Li pz + 104 1.260341 6 Li py 98 -1.217869 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.666470D-02 + MO Center= -1.2D+00, -1.2D+00, -1.1D+00, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 55.066574 5 Li s 131 -55.317086 7 Li s + 15 -23.580611 1 Li px 17 23.655742 1 Li pz + 134 9.834002 7 Li pz 74 -9.707977 5 Li px + 76 6.817708 5 Li pz 132 -6.772242 7 Li px + 75 -4.521916 5 Li py 133 4.469397 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.509429D-02 + MO Center= 5.7D-01, -1.8D+00, 4.2D-01, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -17.445734 7 Li s 73 16.241294 5 Li s + 105 5.311375 6 Li pz 103 -5.072253 6 Li px + 17 4.819898 1 Li pz 15 -4.626613 1 Li px + 132 -3.111965 7 Li px 76 2.926715 5 Li pz + 53 -1.646861 4 H s 14 1.574392 1 Li s + + Vector 35 Occ=0.000000D+00 E=-2.488891D-02 + MO Center= 3.7D-01, -4.3D-01, 4.8D-01, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 37.157171 1 Li s 73 -16.046271 5 Li s + 131 -15.006880 7 Li s 102 -5.802935 6 Li s + 134 4.353678 7 Li pz 74 4.278606 5 Li px + 98 3.616782 6 Li s 76 -2.714635 5 Li pz + 132 -2.448890 7 Li px 33 -2.418456 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.328722D-02 + MO Center= -8.4D-01, -1.0D+00, -8.1D-01, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 49.927392 6 Li s 14 -41.426678 1 Li s + 17 -8.492961 1 Li pz 103 -8.359391 6 Li px + 105 -8.073540 6 Li pz 15 -6.604340 1 Li px + 73 -6.424986 5 Li s 131 -2.530030 7 Li s + 150 -2.269234 8 H s 43 2.190203 3 H s + + Vector 37 Occ=0.000000D+00 E=-2.253408D-02 + MO Center= -1.6D+00, -1.2D+00, -1.7D+00, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.264748 7 Li s 73 14.790820 5 Li s + 15 -11.999354 1 Li px 17 11.610416 1 Li pz + 74 -4.099992 5 Li px 134 4.117573 7 Li pz + 105 -3.368611 6 Li pz 53 -2.670071 4 H s + 103 2.677367 6 Li px 33 2.580354 2 H s + + Vector 38 Occ=0.000000D+00 E=-2.064167D-02 + MO Center= 9.7D-01, -7.7D-01, 9.5D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.806046 1 Li s 131 -16.010571 7 Li s + 73 -15.473960 5 Li s 98 -8.117584 6 Li s + 10 4.838018 1 Li s 102 4.814230 6 Li s + 16 4.174524 1 Li py 134 3.841073 7 Li pz + 74 3.713733 5 Li px 99 2.733080 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.569977D-02 + MO Center= -7.5D-01, 2.7D-01, -8.6D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.744329 1 Li s 73 -19.986414 5 Li s + 131 -19.192438 7 Li s 102 15.273543 6 Li s + 10 -4.488471 1 Li s 76 -4.224030 5 Li pz + 74 4.184154 5 Li px 16 4.137937 1 Li py + 134 4.107690 7 Li pz 132 -4.016424 7 Li px + + Vector 40 Occ=0.000000D+00 E=-1.288275D-02 + MO Center= -2.0D-01, 1.2D-01, 2.3D-02, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.545367 7 Li s 73 16.360575 5 Li s + 15 -7.382351 1 Li px 17 7.382593 1 Li pz + 127 5.870311 7 Li s 69 -5.837794 5 Li s + 11 4.252130 1 Li px 13 -4.249014 1 Li pz + 134 3.934457 7 Li pz 74 -3.802858 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.188229D-02 + MO Center= -6.2D-01, -7.9D-02, -7.0D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.101703 1 Li s 14 -5.988414 1 Li s + 131 5.538259 7 Li s 73 4.969332 5 Li s + 102 -4.925127 6 Li s 98 -4.688506 6 Li s + 13 2.240306 1 Li pz 17 -2.068956 1 Li pz + 11 2.006981 1 Li px 150 1.960143 8 H s + + Vector 42 Occ=0.000000D+00 E=-2.932580D-03 + MO Center= -2.4D-01, -1.9D+00, -2.5D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.434603 1 Li s 102 -4.336408 6 Li s + 131 -1.540494 7 Li s 73 -1.463034 5 Li s + 17 0.879375 1 Li pz 103 0.882392 6 Li px + 15 0.873386 1 Li px 105 0.869751 6 Li pz + 100 0.833778 6 Li py 53 0.768475 4 H s + + Vector 43 Occ=0.000000D+00 E= 3.255940D-03 + MO Center= 9.6D-01, -3.2D-01, 9.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.014180 1 Li s 102 -25.372108 6 Li s + 103 4.423215 6 Li px 105 4.378369 6 Li pz + 69 3.540567 5 Li s 127 3.488393 7 Li s + 98 3.091070 6 Li s 15 2.951113 1 Li px + 17 2.888596 1 Li pz 53 -2.832343 4 H s + + Vector 44 Occ=0.000000D+00 E= 8.134448D-03 + MO Center= -3.7D-01, -2.7D+00, -3.1D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.441596 5 Li s 131 -27.523034 7 Li s + 17 12.979305 1 Li pz 15 -12.831381 1 Li px + 33 -6.499727 2 H s 53 6.494413 4 H s + 69 -4.532447 5 Li s 127 4.498354 7 Li s + 134 4.519908 7 Li pz 74 -4.451154 5 Li px + + Vector 45 Occ=0.000000D+00 E= 8.848186D-03 + MO Center= -9.6D-01, -3.9D-01, -1.1D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.311265 1 Li s 102 -8.007525 6 Li s + 10 -2.977606 1 Li s 17 2.350082 1 Li pz + 15 2.109543 1 Li px 98 -2.118406 6 Li s + 72 1.826927 5 Li pz 128 1.815187 7 Li px + 105 1.238017 6 Li pz 127 1.218547 7 Li s + + Vector 46 Occ=0.000000D+00 E= 9.428386D-03 + MO Center= -1.3D+00, -2.7D+00, -1.2D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.820161 1 Li pz 15 4.707740 1 Li px + 73 -3.807016 5 Li s 131 3.795577 7 Li s + 105 2.209379 6 Li pz 103 -2.156462 6 Li px + 69 -1.315642 5 Li s 127 1.290459 7 Li s + 74 1.206678 5 Li px 134 -1.182014 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.469968D-02 + MO Center= -7.1D-01, -6.3D-02, -6.9D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.115282 7 Li s 73 12.968759 5 Li s + 17 4.103915 1 Li pz 15 -4.048610 1 Li px + 53 2.545453 4 H s 33 -2.496412 2 H s + 134 2.267836 7 Li pz 74 -2.213240 5 Li px + 76 2.059107 5 Li pz 132 -2.057021 7 Li px + + Vector 48 Occ=0.000000D+00 E= 1.834182D-02 + MO Center= 6.4D-01, -1.5D+00, 6.2D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.927146 6 Li s 73 -19.862948 5 Li s + 131 -19.777165 7 Li s 14 17.083906 1 Li s + 98 -6.583817 6 Li s 76 -4.891322 5 Li pz + 132 -4.832755 7 Li px 103 -3.000372 6 Li px + 105 -2.964407 6 Li pz 16 2.619464 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.334200D-02 + MO Center= -8.0D-01, -8.9D-01, -7.9D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.052850 1 Li s 102 -34.504330 6 Li s + 98 6.908784 6 Li s 15 6.475619 1 Li px + 17 6.271362 1 Li pz 10 -6.106771 1 Li s + 103 5.928561 6 Li px 105 5.805546 6 Li pz + 73 -4.464538 5 Li s 131 -4.248354 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.733980D-02 + MO Center= -2.8D-01, -1.2D+00, -3.0D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.607168 1 Li s 73 -5.944730 5 Li s + 131 -5.605631 7 Li s 102 3.973136 6 Li s + 98 2.535328 6 Li s 100 1.751100 6 Li py + 128 -1.352220 7 Li px 72 -1.329850 5 Li pz + 74 1.307296 5 Li px 134 1.307073 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.076024D-02 + MO Center= -1.3D-01, -1.0D+00, -1.8D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -9.756836 7 Li s 73 9.499381 5 Li s + 105 3.311313 6 Li pz 103 -3.247638 6 Li px + 69 -2.881416 5 Li s 127 2.831116 7 Li s + 132 -2.740568 7 Li px 76 2.713258 5 Li pz + 101 -2.115714 6 Li pz 99 2.063742 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.168812D-02 + MO Center= -7.0D-01, -1.3D+00, -7.0D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.281545 5 Li s 131 -36.340905 7 Li s + 17 15.442706 1 Li pz 15 -15.142923 1 Li px + 134 6.044402 7 Li pz 74 -5.952909 5 Li px + 53 -5.909361 4 H s 33 5.855734 2 H s + 76 4.153017 5 Li pz 132 -4.070260 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.524142D-02 + MO Center= -5.0D-01, -2.4D+00, -5.1D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.661526 1 Li s 73 -10.537633 5 Li s + 131 -10.510983 7 Li s 102 -10.286504 6 Li s + 53 3.666231 4 H s 33 3.600896 2 H s + 98 -3.194544 6 Li s 10 -2.536475 1 Li s + 15 2.424145 1 Li px 134 2.395836 7 Li pz + + Vector 54 Occ=0.000000D+00 E= 4.943670D-02 + MO Center= -1.2D+00, -9.6D-01, -1.2D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.326621 1 Li s 73 -13.688356 5 Li s + 131 -13.686160 7 Li s 10 -9.011187 1 Li s + 69 4.842839 5 Li s 127 4.816966 7 Li s + 53 -3.903348 4 H s 33 -3.833165 2 H s + 134 3.265788 7 Li pz 74 3.230922 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.393755D-02 + MO Center= -2.7D-01, -1.5D+00, -2.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.861617 6 Li s 53 -7.648187 4 H s + 33 -7.601812 2 H s 102 -4.183396 6 Li s + 14 -4.127941 1 Li s 73 3.916014 5 Li s + 131 3.870936 7 Li s 99 -2.429550 6 Li px + 101 -2.390115 6 Li pz 10 -2.134853 1 Li s + + Vector 56 Occ=0.000000D+00 E= 6.327841D-02 + MO Center= -5.8D-02, -8.9D-01, -4.9D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.448860 2 H s 53 -5.394196 4 H s + 127 -4.628156 7 Li s 69 4.576997 5 Li s + 131 3.832103 7 Li s 73 -3.733768 5 Li s + 72 1.695520 5 Li pz 128 -1.694947 7 Li px + 130 1.458099 7 Li pz 70 -1.422204 5 Li px + + Vector 57 Occ=0.000000D+00 E= 7.362155D-02 + MO Center= -6.4D-01, -1.2D+00, -6.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.532763 4 H s 33 7.444633 2 H s + 10 -6.517491 1 Li s 14 3.586322 1 Li s + 11 -2.228626 1 Li px 13 -2.215810 1 Li pz + 94 -1.853604 6 Li s 131 -1.789625 7 Li s + 73 -1.720143 5 Li s 69 -1.694693 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.295357D-02 + MO Center= -5.4D-01, -1.5D+00, -6.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.120578 7 Li s 73 -7.072097 5 Li s + 69 5.209025 5 Li s 127 -4.707902 7 Li s + 13 4.226591 1 Li pz 11 -3.963454 1 Li px + 15 3.915511 1 Li px 17 -3.788811 1 Li pz + 70 -2.033020 5 Li px 130 1.950302 7 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.329733D-02 + MO Center= 2.6D-01, 1.7D+00, 3.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.562843 6 Li s 73 -5.667848 5 Li s + 14 -5.239907 1 Li s 53 4.317302 4 H s + 33 4.264562 2 H s 131 -3.835578 7 Li s + 150 -3.655750 8 H s 43 3.293262 3 H s + 127 -2.829730 7 Li s 103 -2.744690 6 Li px + + Vector 60 Occ=0.000000D+00 E= 9.154105D-02 + MO Center= 1.6D-01, 9.9D-01, 1.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.349917 1 Li s 102 -9.839035 6 Li s + 98 -4.592601 6 Li s 10 3.378237 1 Li s + 43 -3.313851 3 H s 150 3.220773 8 H s + 42 1.733899 3 H s 15 1.693198 1 Li px + 149 -1.691904 8 H s 17 1.654900 1 Li pz + + Vector 61 Occ=0.000000D+00 E= 1.001063D-01 + MO Center= -3.9D-01, -1.0D+00, -4.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.607740 4 H s 33 3.563543 2 H s + 69 0.880090 5 Li s 127 -0.876194 7 Li s + 87 -0.600758 5 Li dyz 142 0.597058 7 Li dxy + 32 -0.563196 2 H s 52 0.559652 4 H s + 128 -0.475665 7 Li px 143 -0.476017 7 Li dxz + + Vector 62 Occ=0.000000D+00 E= 1.193592D-01 + MO Center= -7.0D-01, -1.2D+00, -7.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.873401 5 Li s 127 -3.851591 7 Li s + 53 -3.641901 4 H s 33 3.418074 2 H s + 131 3.347678 7 Li s 73 -3.293230 5 Li s + 13 2.431596 1 Li pz 11 -2.350418 1 Li px + 17 -1.558506 1 Li pz 15 1.515396 1 Li px + + Vector 63 Occ=0.000000D+00 E= 1.230732D-01 + MO Center= -2.1D-01, -1.4D+00, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.221494 2 H s 10 4.113107 1 Li s + 53 -4.008469 4 H s 94 1.497458 6 Li s + 102 -1.303745 6 Li s 11 1.284522 1 Li px + 13 1.225109 1 Li pz 95 -0.970724 6 Li px + 97 -0.916333 6 Li pz 124 0.814310 7 Li px + + Vector 64 Occ=0.000000D+00 E= 1.325439D-01 + MO Center= -7.1D-01, -1.2D+00, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.969194 4 H s 98 -1.952236 6 Li s + 10 1.573932 1 Li s 102 -1.507732 6 Li s + 33 1.145376 2 H s 127 -1.119314 7 Li s + 14 1.090057 1 Li s 69 -0.963857 5 Li s + 101 0.889114 6 Li pz 99 0.797479 6 Li px + + Vector 65 Occ=0.000000D+00 E= 1.333874D-01 + MO Center= 4.0D-02, -1.2D+00, -4.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.050427 2 H s 53 -4.893436 4 H s + 11 1.521853 1 Li px 13 -1.478768 1 Li pz + 97 -0.893782 6 Li pz 123 -0.863997 7 Li s + 65 0.857811 5 Li s 86 0.813471 5 Li dyy + 95 0.770246 6 Li px 68 0.707148 5 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.455119D-01 + MO Center= -6.2D-01, -9.8D-01, -6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.483760 4 H s 33 3.407641 2 H s + 98 -3.174674 6 Li s 10 1.674694 1 Li s + 84 1.136879 5 Li dxy 145 1.134137 7 Li dyz + 69 -1.031247 5 Li s 127 -1.023874 7 Li s + 94 -0.945944 6 Li s 6 -0.755824 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.703302D-01 + MO Center= -3.6D-01, -9.8D-01, -3.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.781162 6 Li s 14 -2.852994 1 Li s + 10 2.191677 1 Li s 98 -2.062091 6 Li s + 142 -0.855023 7 Li dxy 87 -0.828936 5 Li dyz + 53 0.803674 4 H s 11 0.763550 1 Li px + 13 0.761421 1 Li pz 33 0.761852 2 H s + + Vector 68 Occ=0.000000D+00 E= 1.774533D-01 + MO Center= 1.1D-01, -1.3D+00, 6.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.591398 2 H s 53 -1.576436 4 H s + 52 -1.147445 4 H s 32 1.139029 2 H s + 73 -1.043218 5 Li s 87 -1.045322 5 Li dyz + 131 1.042447 7 Li s 142 1.020893 7 Li dxy + 116 -0.961435 6 Li dyz 113 0.927650 6 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.036230D-01 + MO Center= -6.0D-02, -1.2D+00, -7.4D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.698057 5 Li s 127 2.678364 7 Li s + 10 -2.332285 1 Li s 98 -1.800762 6 Li s + 72 1.122353 5 Li pz 128 1.102537 7 Li px + 85 -0.997176 5 Li dxz 143 -0.990703 7 Li dxz + 99 0.940113 6 Li px 101 0.919043 6 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.216305D-01 + MO Center= -4.2D-01, -1.4D+00, -4.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.017268 4 H s 33 6.792798 2 H s + 98 -3.871565 6 Li s 69 -2.412083 5 Li s + 127 -2.390145 7 Li s 6 -2.016315 1 Li s + 14 -1.906151 1 Li s 94 -1.610626 6 Li s + 65 -1.323467 5 Li s 123 -1.280257 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.240399D-01 + MO Center= 4.6D-01, -1.5D+00, 4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.785775 6 Li s 53 -7.780149 4 H s + 33 -7.189844 2 H s 14 -5.138417 1 Li s + 131 3.541898 7 Li s 73 3.095113 5 Li s + 94 2.463204 6 Li s 102 -2.254125 6 Li s + 52 -1.930658 4 H s 101 -1.754143 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.257931D-01 + MO Center= -4.5D-01, -1.5D+00, -4.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.804963 2 H s 73 -4.058468 5 Li s + 53 -3.920090 4 H s 131 3.796660 7 Li s + 15 2.190797 1 Li px 17 -2.201263 1 Li pz + 32 1.475663 2 H s 9 -1.400295 1 Li pz + 52 -1.318669 4 H s 7 1.306442 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.420630D-01 + MO Center= -3.2D-02, -1.1D+00, -8.1D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.108887 2 H s 53 -3.940521 4 H s + 69 3.280840 5 Li s 127 -3.280603 7 Li s + 32 1.953636 2 H s 52 -1.929644 4 H s + 73 -1.691514 5 Li s 131 1.633980 7 Li s + 124 -1.316739 7 Li px 123 -1.301364 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.557708D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.923746 2 H s 52 -1.881240 4 H s + 53 -1.452447 4 H s 24 1.370358 1 Li dxx + 33 1.374122 2 H s 29 -1.366399 1 Li dzz + 28 0.765602 1 Li dyz 124 -0.727104 7 Li px + 68 0.712998 5 Li pz 25 -0.705831 1 Li dxy + + Vector 75 Occ=0.000000D+00 E= 2.596236D-01 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.457613 1 Li s 102 -3.909324 6 Li s + 25 1.529771 1 Li dxy 28 1.489582 1 Li dyz + 113 1.374551 6 Li dxy 116 1.355915 6 Li dyz + 53 -0.948730 4 H s 33 -0.924700 2 H s + 52 0.890103 4 H s 32 0.872504 2 H s + + Vector 76 Occ=0.000000D+00 E= 2.749541D-01 + MO Center= 2.7D-01, -1.2D+00, 2.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.285363 6 Li s 94 -5.441616 6 Li s + 14 -4.407222 1 Li s 52 4.156540 4 H s + 53 4.036624 4 H s 32 4.010682 2 H s + 33 3.894566 2 H s 95 3.771870 6 Li px + 97 3.780111 6 Li pz 65 -2.781365 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.912161D-01 + MO Center= -3.4D-01, -1.2D+00, -3.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.127106 1 Li s 102 -11.792420 6 Li s + 10 -5.949566 1 Li s 6 -4.555075 1 Li s + 7 -4.177138 1 Li px 9 -4.093316 1 Li pz + 95 -3.110554 6 Li px 97 -3.055146 6 Li pz + 94 3.005287 6 Li s 114 2.871378 6 Li dxz + + Vector 78 Occ=0.000000D+00 E= 2.931809D-01 + MO Center= -4.4D-01, -1.4D+00, -3.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.957505 2 H s 53 -6.915559 4 H s + 131 5.931909 7 Li s 73 -5.895038 5 Li s + 32 5.761649 2 H s 52 -5.714831 4 H s + 95 3.293269 6 Li px 97 -3.308883 6 Li pz + 124 -3.237900 7 Li px 68 3.186876 5 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.181292D-01 + MO Center= -7.1D-01, -1.1D+00, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.003789 5 Li s 131 -5.012585 7 Li s + 17 2.295065 1 Li pz 15 -2.259620 1 Li px + 69 -2.134157 5 Li s 127 2.120398 7 Li s + 9 -1.376646 1 Li pz 13 -1.349847 1 Li pz + 7 1.328291 1 Li px 11 1.332010 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.338001D-01 + MO Center= -7.1D-01, -9.6D-01, -7.1D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.489193 1 Li s 73 -6.665509 5 Li s + 131 -6.659249 7 Li s 102 4.660539 6 Li s + 10 -3.695080 1 Li s 65 2.820867 5 Li s + 123 2.814756 7 Li s 26 2.027282 1 Li dxz + 69 1.730995 5 Li s 127 1.716002 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.407229D-01 + MO Center= 2.5D-01, 2.2D+00, 2.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.660227 1 Li s 102 -5.675879 6 Li s + 33 -2.563128 2 H s 53 -2.538679 4 H s + 98 2.548784 6 Li s 95 -1.522579 6 Li px + 97 -1.480675 6 Li pz 6 -1.387333 1 Li s + 42 -1.354324 3 H s 94 1.299249 6 Li s + + Vector 82 Occ=0.000000D+00 E= 3.548018D-01 + MO Center= -2.2D-01, -8.2D-01, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.989326 1 Li s 10 2.949640 1 Li s + 53 2.474227 4 H s 33 2.390426 2 H s + 131 2.078292 7 Li s 6 1.939290 1 Li s + 73 1.894958 5 Li s 127 -1.535064 7 Li s + 69 -1.522428 5 Li s 102 -1.383330 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.599163D-01 + MO Center= -2.8D-01, -7.6D-01, -2.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.753858 5 Li s 131 -11.715702 7 Li s + 33 4.555187 2 H s 53 -4.546630 4 H s + 17 4.427536 1 Li pz 15 -4.361922 1 Li px + 32 2.354447 2 H s 52 -2.359263 4 H s + 65 -2.182575 5 Li s 123 2.168678 7 Li s + + Vector 84 Occ=0.000000D+00 E= 3.677133D-01 + MO Center= 5.7D-01, -8.8D-01, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.647456 1 Li s 102 -1.615521 6 Li s + 67 -1.423384 5 Li py 33 -1.359435 2 H s + 73 -1.358511 5 Li s 53 -1.210999 4 H s + 127 1.139626 7 Li s 63 1.037892 5 Li py + 71 0.921768 5 Li py 131 -0.710404 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.678449D-01 + MO Center= -1.5D+00, -5.5D-01, 7.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.035640 1 Li s 102 -3.079441 6 Li s + 53 -2.537809 4 H s 33 -2.426150 2 H s + 131 -2.234812 7 Li s 73 -1.790705 5 Li s + 69 1.382695 5 Li s 125 -1.306158 7 Li py + 112 1.135250 6 Li dxx 117 1.139835 6 Li dzz + + Vector 86 Occ=0.000000D+00 E= 3.756315D-01 + MO Center= -4.6D-01, -8.6D-01, -4.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.773137 1 Li s 131 -2.942454 7 Li s + 73 -2.926086 5 Li s 98 -2.575303 6 Li s + 94 -2.248319 6 Li s 33 1.891864 2 H s + 53 1.887177 4 H s 10 1.070175 1 Li s + 32 0.972681 2 H s 52 0.966019 4 H s + + Vector 87 Occ=0.000000D+00 E= 3.864602D-01 + MO Center= -4.7D-01, -1.0D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.908174 6 Li s 131 -3.020736 7 Li s + 73 -2.992313 5 Li s 94 -2.388858 6 Li s + 53 -1.938625 4 H s 115 1.836786 6 Li dyy + 117 1.814220 6 Li dzz 98 -1.745840 6 Li s + 112 1.729886 6 Li dxx 33 -1.533398 2 H s + + Vector 88 Occ=0.000000D+00 E= 3.882245D-01 + MO Center= 1.9D-01, -1.2D+00, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.808429 2 H s 53 -2.676009 4 H s + 13 -0.881101 1 Li pz 112 -0.719654 6 Li dxx + 11 0.712698 1 Li px 66 -0.689000 5 Li px + 51 -0.670511 4 H s 88 0.663238 5 Li dzz + 31 0.656804 2 H s 101 -0.635869 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 3.917614D-01 + MO Center= 5.9D-01, -1.2D+00, 5.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.977887 1 Li s 102 -1.776648 6 Li s + 96 1.448499 6 Li py 92 -1.083603 6 Li py + 100 -1.070275 6 Li py 98 0.785162 6 Li s + 123 -0.779788 7 Li s 65 -0.773024 5 Li s + 8 -0.748212 1 Li py 10 -0.686888 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.106514D-01 + MO Center= -4.2D-01, -1.1D+00, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.561250 4 H s 32 2.521635 2 H s + 97 -2.252154 6 Li pz 53 -2.158617 4 H s + 95 2.164164 6 Li px 33 2.071621 2 H s + 126 1.506090 7 Li pz 66 -1.491114 5 Li px + 146 -1.167180 7 Li dzz 83 1.160945 5 Li dxx + + Vector 91 Occ=0.000000D+00 E= 4.122729D-01 + MO Center= -8.3D-01, -1.5D+00, -8.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.483157 1 Li py 14 -1.352804 1 Li s + 12 -1.135503 1 Li py 4 -1.119438 1 Li py + 94 -0.880476 6 Li s 6 0.760323 1 Li s + 73 0.701451 5 Li s 131 0.702573 7 Li s + 98 -0.662730 6 Li s 26 0.644875 1 Li dxz + + Vector 92 Occ=0.000000D+00 E= 4.210255D-01 + MO Center= -8.6D-02, -1.5D+00, -9.5D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.209460 1 Li dxz 95 2.904636 6 Li px + 97 2.838771 6 Li pz 114 -2.562141 6 Li dxz + 53 2.460970 4 H s 33 2.445898 2 H s + 7 2.350233 1 Li px 9 2.340853 1 Li pz + 112 -2.026761 6 Li dxx 117 -1.971075 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.553860D-01 + MO Center= -6.4D-01, -1.3D+00, -6.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.409056 4 H s 33 5.374497 2 H s + 26 -3.641978 1 Li dxz 32 3.379736 2 H s + 52 3.395243 4 H s 98 -3.184800 6 Li s + 68 -2.932327 5 Li pz 124 -2.936062 7 Li px + 102 2.396054 6 Li s 141 -2.368132 7 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.633535D-01 + MO Center= 6.4D-01, 4.1D+00, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.069426 5 Li s 131 -2.077346 7 Li s + 15 -0.638884 1 Li px 17 0.639524 1 Li pz + 127 -0.407798 7 Li s 154 -0.408515 8 H px + 156 0.406480 8 H pz 47 -0.403881 3 H px + 49 0.401790 3 H pz 69 0.390744 5 Li s + + Vector 95 Occ=0.000000D+00 E= 4.724211D-01 + MO Center= -7.8D-01, -1.5D+00, -6.8D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.051099 2 H s 52 -4.747370 4 H s + 9 -4.188766 1 Li pz 7 3.948268 1 Li px + 131 3.093215 7 Li s 73 -3.030763 5 Li s + 13 2.288495 1 Li pz 11 -2.196770 1 Li px + 127 -2.040736 7 Li s 69 2.019619 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.750762D-01 + MO Center= -4.3D-01, -6.6D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.207310 4 H s 98 -4.052134 6 Li s + 32 3.894216 2 H s 24 -3.771933 1 Li dxx + 29 -3.654223 1 Li dzz 53 3.439713 4 H s + 7 -3.389525 1 Li px 33 3.312441 2 H s + 9 -3.044218 1 Li pz 114 2.146566 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.959997D-01 + MO Center= 3.9D-01, 2.9D+00, 4.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.491414 6 Li s 102 -2.256291 6 Li s + 53 -2.133720 4 H s 33 -2.110472 2 H s + 24 -1.927759 1 Li dxx 29 -1.923638 1 Li dzz + 95 -1.749297 6 Li px 97 -1.735912 6 Li pz + 7 -1.628987 1 Li px 9 -1.620583 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.040540D-01 + MO Center= -1.0D-01, -1.2D+00, -1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.841362 5 Li s 123 -2.803298 7 Li s + 9 -2.573168 1 Li pz 7 2.546279 1 Li px + 88 -2.159263 5 Li dzz 141 2.098466 7 Li dxx + 83 -1.934024 5 Li dxx 68 -1.922259 5 Li pz + 146 1.919458 7 Li dzz 97 -1.892811 6 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.138438D-01 + MO Center= 2.0D-01, -1.3D+00, 2.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.459786 2 H s 52 3.464990 4 H s + 112 -3.334665 6 Li dxx 117 -3.307590 6 Li dzz + 95 3.221244 6 Li px 97 3.142754 6 Li pz + 26 2.315947 1 Li dxz 123 -2.193204 7 Li s + 65 -2.165449 5 Li s 6 1.959168 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.335106D-01 + MO Center= 6.3D-01, 4.1D+00, 6.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.802814 6 Li s 14 -6.015922 1 Li s + 149 3.815985 8 H s 42 -3.760754 3 H s + 150 -3.306894 8 H s 43 3.175570 3 H s + 73 -1.400715 5 Li s 103 -1.320397 6 Li px + 105 -1.311623 6 Li pz 131 -1.294997 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.743954D-01 + MO Center= -1.2D-01, -1.6D+00, 4.1D-04, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.048463 2 H s 52 -5.843947 4 H s + 123 -2.008326 7 Li s 65 1.963705 5 Li s + 95 1.934394 6 Li px 97 -1.941713 6 Li pz + 124 -1.710174 7 Li px 68 1.642429 5 Li pz + 31 -1.289601 2 H s 51 1.216920 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.817897D-01 + MO Center= 7.0D-02, -1.6D+00, -7.3D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.838532 4 H s 32 4.422818 2 H s + 94 -4.115571 6 Li s 6 -3.207254 1 Li s + 98 2.992574 6 Li s 102 -2.882767 6 Li s + 53 -2.746362 4 H s 33 -2.727415 2 H s + 24 2.129198 1 Li dxx 29 2.134263 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.893365D-01 + MO Center= 5.3D-02, -1.3D+00, 3.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.893723 4 H s 32 2.867059 2 H s + 73 1.930212 5 Li s 131 -1.936030 7 Li s + 65 1.245258 5 Li s 123 -1.232591 7 Li s + 69 -1.158895 5 Li s 127 1.163988 7 Li s + 17 0.876945 1 Li pz 15 -0.859803 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.184508D-01 + MO Center= 4.3D-02, -1.3D+00, 3.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.810148 6 Li s 32 2.702764 2 H s + 52 2.681076 4 H s 14 -1.782306 1 Li s + 65 -1.212537 5 Li s 123 -1.207801 7 Li s + 95 1.131512 6 Li px 68 -1.111939 5 Li pz + 124 -1.110555 7 Li px 97 1.091269 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.674655D-01 + MO Center= -3.7D-01, -1.5D+00, -3.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.528434 4 H s 32 3.458700 2 H s + 9 -2.001647 1 Li pz 7 1.968380 1 Li px + 29 -1.470993 1 Li dzz 24 1.453786 1 Li dxx + 97 -1.171639 6 Li pz 95 1.124806 6 Li px + 53 -0.962659 4 H s 33 0.936611 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.010026D-01 + MO Center= 1.3D-01, -1.3D+00, 1.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.126161 7 Li s 65 1.081947 5 Li s + 112 0.847058 6 Li dxx 117 -0.836066 6 Li dzz + 37 -0.773606 2 H px 59 0.762987 4 H pz + 69 0.702643 5 Li s 127 -0.702064 7 Li s + 97 0.664892 6 Li pz 95 -0.641545 6 Li px + + Vector 107 Occ=0.000000D+00 E= 8.147899D-01 + MO Center= -2.1D-01, -1.4D+00, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.343579 1 Li s 32 -2.200654 2 H s + 52 -2.154044 4 H s 102 2.062868 6 Li s + 53 2.016568 4 H s 33 2.004537 2 H s + 98 -1.837010 6 Li s 7 1.181691 1 Li px + 9 1.171274 1 Li pz 14 -1.127935 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.256720D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.219052 6 Li s 148 -0.747048 8 H s + 41 -0.742838 3 H s 98 -0.671788 6 Li s + 47 0.654140 3 H px 49 0.657081 3 H pz + 154 -0.650997 8 H px 156 -0.653885 8 H pz + 42 0.626115 3 H s 149 0.605620 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.480275D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850871 3 H px 49 -0.846206 3 H pz + 154 -0.848143 8 H px 156 0.843281 8 H pz + 69 -0.180634 5 Li s 127 0.176816 7 Li s + 72 -0.063390 5 Li pz 128 0.060663 7 Li px + 99 0.058233 6 Li px 101 -0.056853 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.509621D-01 + MO Center= 6.5D-01, 4.1D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.191584 8 H py 48 1.182703 3 H py + 98 -1.032759 6 Li s 10 0.606587 1 Li s + 53 0.483546 4 H s 33 0.475663 2 H s + 14 -0.433009 1 Li s 32 -0.309982 2 H s + 52 -0.299788 4 H s 7 0.259251 1 Li px + + Vector 111 Occ=0.000000D+00 E= 8.722667D-01 + MO Center= -1.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.751184 5 Li s 123 1.750381 7 Li s + 53 -1.447535 4 H s 33 -1.434549 2 H s + 94 -1.234606 6 Li s 69 1.070422 5 Li s + 127 1.047721 7 Li s 115 0.974582 6 Li dyy + 6 -0.780962 1 Li s 59 0.649655 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.072537D+00 + MO Center= -5.6D-01, -8.7D-01, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.942460 5 Li dxy 139 -0.901441 7 Li dyz + 81 0.691072 5 Li dyz 136 -0.679414 7 Li dxy + 52 -0.672563 4 H s 32 0.660894 2 H s + 53 -0.466205 4 H s 33 0.438100 2 H s + 84 -0.417858 5 Li dxy 145 0.398232 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.079361D+00 + MO Center= -5.2D-01, -8.8D-01, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.661255 5 Li dyy 138 0.627380 7 Li dyy + 79 -0.585789 5 Li dxz 77 -0.579537 5 Li dxx + 6 -0.555167 1 Li s 140 -0.556692 7 Li dzz + 102 0.536968 6 Li s 137 -0.514618 7 Li dxz + 86 -0.352248 5 Li dyy 144 -0.334313 7 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.080656D+00 + MO Center= 4.8D-01, -8.7D-01, -1.8D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.335956 5 Li dxy 53 -1.005909 4 H s + 14 -0.979785 1 Li s 79 0.802504 5 Li dxz + 131 0.777365 7 Li s 84 -0.654709 5 Li dxy + 137 -0.653977 7 Li dxz 127 0.559728 7 Li s + 85 -0.454415 5 Li dxz 98 0.453776 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.080796D+00 + MO Center= -2.0D+00, -8.8D-01, 7.2D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.473187 7 Li dyz 14 1.433132 1 Li s + 33 1.043186 2 H s 73 -0.765606 5 Li s + 145 0.729019 7 Li dyz 6 -0.684707 1 Li s + 98 -0.686267 6 Li s 137 -0.642998 7 Li dxz + 78 -0.594067 5 Li dxy 69 -0.489022 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.112495D+00 + MO Center= -6.3D-01, -9.3D-01, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.064461 2 H s 53 -1.058135 4 H s + 32 0.933532 2 H s 52 -0.901817 4 H s + 136 -0.667824 7 Li dxy 135 -0.635142 7 Li dxx + 81 0.626583 5 Li dyz 144 -0.619842 7 Li dyy + 95 0.615657 6 Li px 97 -0.609485 6 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.116477D+00 + MO Center= -4.1D-01, -9.5D-01, -6.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.197351 6 Li s 14 1.103847 1 Li s + 53 -1.046146 4 H s 33 -0.912355 2 H s + 81 0.735087 5 Li dyz 136 0.671753 7 Li dxy + 52 -0.665194 4 H s 94 -0.660084 6 Li s + 10 -0.637419 1 Li s 82 0.628181 5 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.119626D+00 + MO Center= -2.1D-01, -1.1D+00, -2.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.903664 1 Li s 14 -3.019996 1 Li s + 65 -2.158638 5 Li s 123 -2.145653 7 Li s + 10 1.987517 1 Li s 98 -1.710859 6 Li s + 94 -1.382191 6 Li s 102 1.378625 6 Li s + 27 -1.134554 1 Li dyy 79 -0.971025 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.126996D+00 + MO Center= -9.4D-02, -1.1D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.910286 5 Li s 123 -2.888365 7 Li s + 53 -2.720859 4 H s 33 2.644283 2 H s + 52 -1.932663 4 H s 32 1.881281 2 H s + 69 1.419528 5 Li s 127 -1.426171 7 Li s + 131 1.245053 7 Li s 73 -1.184002 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.127883D+00 + MO Center= -1.1D-01, -1.2D+00, -2.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.872202 2 H s 53 2.769228 4 H s + 94 -2.587084 6 Li s 98 -2.140770 6 Li s + 14 1.551214 1 Li s 123 -1.540484 7 Li s + 102 1.524102 6 Li s 10 -1.483424 1 Li s + 65 -1.457028 5 Li s 73 -1.407670 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.146305D+00 + MO Center= 6.9D-01, -1.4D+00, 6.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.298228 6 Li dxy 110 -1.294676 6 Li dyz + 14 1.273882 1 Li s 102 -1.009144 6 Li s + 113 0.855785 6 Li dxy 116 0.850565 6 Li dyz + 6 -0.602194 1 Li s 52 -0.555137 4 H s + 32 -0.535695 2 H s 127 0.523000 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.148779D+00 + MO Center= -6.9D-01, -9.8D-01, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.559971 7 Li s 73 1.539056 5 Li s + 9 -0.976677 1 Li pz 7 0.953910 1 Li px + 69 -0.921979 5 Li s 127 0.916999 7 Li s + 85 0.901427 5 Li dxz 143 -0.880431 7 Li dxz + 79 -0.774259 5 Li dxz 137 0.740889 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.158623D+00 + MO Center= -8.1D-01, -1.6D+00, -8.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.235955 1 Li dxy 22 1.216506 1 Li dyz + 32 -1.046919 2 H s 52 -1.026406 4 H s + 33 -0.841444 2 H s 53 -0.796095 4 H s + 25 -0.706010 1 Li dxy 28 -0.695635 1 Li dyz + 124 0.560833 7 Li px 68 0.547525 5 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.163089D+00 + MO Center= 8.7D-01, -1.5D+00, 8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.749040 4 H s 33 1.672952 2 H s + 110 -1.352362 6 Li dyz 107 1.340885 6 Li dxy + 32 1.255116 2 H s 52 -1.257460 4 H s + 113 -0.755684 6 Li dxy 116 0.739640 6 Li dyz + 69 0.700223 5 Li s 127 -0.667849 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.164353D+00 + MO Center= 1.3D-01, -1.5D+00, 1.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.440185 6 Li s 6 2.350285 1 Li s + 108 1.465521 6 Li dxz 14 -1.393853 1 Li s + 114 -1.003000 6 Li dxz 117 -0.902762 6 Li dzz + 10 -0.888825 1 Li s 112 -0.892121 6 Li dxx + 115 -0.773566 6 Li dyy 65 0.752179 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.194914D+00 + MO Center= -2.0D-01, -1.5D+00, -2.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.007032 6 Li s 6 -5.150821 1 Li s + 14 2.531802 1 Li s 27 1.877689 1 Li dyy + 102 -1.813723 6 Li s 115 -1.817863 6 Li dyy + 10 -1.785651 1 Li s 98 1.478124 6 Li s + 117 -1.340731 6 Li dzz 112 -1.314476 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.211115D+00 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.362440 1 Li dyz 19 1.338696 1 Li dxy + 123 -1.335832 7 Li s 65 1.307668 5 Li s + 73 -1.278624 5 Li s 131 1.276129 7 Li s + 28 1.098840 1 Li dyz 25 -1.081810 1 Li dxy + 9 0.705605 1 Li pz 7 -0.700173 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.264940D+00 + MO Center= -8.3D-01, -1.5D+00, -8.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.081139 7 Li s 73 1.062025 5 Li s + 32 -0.911596 2 H s 23 0.883145 1 Li dzz + 52 0.887241 4 H s 18 -0.877732 1 Li dxx + 53 -0.691442 4 H s 17 0.677189 1 Li pz + 33 0.678068 2 H s 15 -0.664697 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.287999D+00 + MO Center= -7.6D-01, -1.5D+00, -7.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.971885 7 Li s 65 3.920647 5 Li s + 94 -3.475810 6 Li s 14 3.069611 1 Li s + 26 1.605472 1 Li dxz 73 -1.466463 5 Li s + 131 -1.464453 7 Li s 20 -1.390817 1 Li dxz + 115 1.305156 6 Li dyy 112 1.216190 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.339009D+00 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.538135 3 H s 148 -6.535060 8 H s + 49 2.865928 3 H pz 156 2.867779 8 H pz + 47 2.851378 3 H px 154 2.853306 8 H px + 102 -1.766732 6 Li s 14 1.360342 1 Li s + 149 -1.054045 8 H s 42 1.045998 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.373280D+00 + MO Center= -2.9D-01, -1.3D+00, -2.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.778684 7 Li s 65 5.631281 5 Li s + 146 -2.159684 7 Li dzz 83 -2.103041 5 Li dxx + 144 -2.091148 7 Li dyy 86 -2.039394 5 Li dyy + 141 -1.924758 7 Li dxx 88 -1.872852 5 Li dzz + 98 -1.703323 6 Li s 135 -1.401438 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.412869D+00 + MO Center= -2.1D-01, -1.1D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.186345 5 Li s 123 -11.927833 7 Li s + 83 -4.261097 5 Li dxx 88 -4.203661 5 Li dzz + 146 4.177213 7 Li dzz 141 4.112389 7 Li dxx + 86 -4.079107 5 Li dyy 144 3.990388 7 Li dyy + 82 -2.291846 5 Li dzz 135 2.241474 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.457452D+00 + MO Center= -6.2D-01, -9.6D-01, -5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.890858 7 Li s 65 13.517984 5 Li s + 141 -5.090820 7 Li dxx 88 -4.965027 5 Li dzz + 6 4.667845 1 Li s 146 -4.652167 7 Li dzz + 144 -4.608580 7 Li dyy 83 -4.523353 5 Li dxx + 86 -4.492941 5 Li dyy 33 2.569543 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.478382D+00 + MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.832144 5 Li s 123 -10.511117 7 Li s + 88 -3.795793 5 Li dzz 141 3.671517 7 Li dxx + 83 -3.510305 5 Li dxx 86 -3.427530 5 Li dyy + 146 3.408583 7 Li dzz 144 3.320984 7 Li dyy + 77 -1.931418 5 Li dxx 80 -1.933586 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.515013D+00 + MO Center= 3.5D-01, -1.5D+00, 3.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.850984 6 Li s 6 11.915278 1 Li s + 112 -6.657047 6 Li dxx 117 -6.665252 6 Li dzz + 115 -6.155265 6 Li dyy 29 -4.093695 1 Li dzz + 24 -4.072528 1 Li dxx 27 -3.877052 1 Li dyy + 123 -3.784200 7 Li s 65 -3.718851 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.575129D+00 + MO Center= -4.3D-01, -1.6D+00, -4.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.096777 1 Li s 94 -11.614010 6 Li s + 24 -7.223868 1 Li dxx 29 -7.216324 1 Li dzz + 27 -6.300921 1 Li dyy 112 4.728658 6 Li dxx + 117 4.706191 6 Li dzz 115 3.969558 6 Li dyy + 21 -3.669642 1 Li dyy 2 -3.480921 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239976D+00 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.007129 6 Li s 14 -1.695476 1 Li s + 41 -1.434921 3 H s 148 -1.407749 8 H s + 40 1.125023 3 H s 147 1.118299 8 H s + 42 1.019539 3 H s 149 1.014766 8 H s + 98 -0.592677 6 Li s 150 -0.470951 8 H s + + Vector 138 Occ=0.000000D+00 E= 2.366341D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.706062 3 H s 148 -3.716396 8 H s + 102 3.586806 6 Li s 14 -2.386334 1 Li s + 149 2.021526 8 H s 42 -2.004886 3 H s + 150 -1.488397 8 H s 43 1.445391 3 H s + 147 1.102600 8 H s 40 -1.095308 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.383899D+00 + MO Center= -6.3D-03, -1.5D+00, 5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.891530 2 H s 52 3.791622 4 H s + 31 -2.125423 2 H s 51 -2.066331 4 H s + 30 1.196084 2 H s 50 1.161901 4 H s + 124 -0.911044 7 Li px 68 -0.888602 5 Li pz + 95 0.784199 6 Li px 97 0.746883 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.413828D+00 + MO Center= 7.8D-02, -1.5D+00, 4.6D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.078479 4 H s 32 3.944887 2 H s + 51 2.116399 4 H s 31 -2.052498 2 H s + 50 -1.192090 4 H s 30 1.157288 2 H s + 97 -1.091467 6 Li pz 95 1.038828 6 Li px + 68 0.898944 5 Li pz 124 -0.866567 7 Li px + + Vector 141 Occ=0.000000D+00 E= 3.232506D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.553512 3 H s 102 -0.551663 6 Li s + 148 0.550393 8 H s 46 0.523377 3 H pz + 44 0.520730 3 H px 153 -0.523118 8 H pz + 151 -0.520470 8 H px 49 -0.389069 3 H pz + 156 0.389579 8 H pz 47 -0.387098 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540093D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.866659 7 Li s 73 0.859137 5 Li s + 44 0.590909 3 H px 151 0.592797 8 H px + 46 -0.587780 3 H pz 153 -0.589572 8 H pz + 17 0.291706 1 Li pz 15 -0.289775 1 Li px + 47 -0.284677 3 H px 154 -0.285012 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558277D+00 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.052447 6 Li s 45 -0.839902 3 H py + 152 -0.832632 8 H py 53 -0.768384 4 H s + 33 -0.763089 2 H s 48 0.412771 3 H py + 155 0.409142 8 H py 94 0.307839 6 Li s + 99 -0.279174 6 Li px 101 -0.274027 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.704097D+00 + MO Center= 3.3D-02, -1.5D+00, 2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.870407 2 H py 55 -0.871767 4 H py + 32 -0.672084 2 H s 52 0.668647 4 H s + 38 -0.557215 2 H py 58 0.558273 4 H py + 73 -0.311410 5 Li s 131 0.309906 7 Li s + 33 -0.274626 2 H s 53 0.272458 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.734214D+00 + MO Center= 3.2D-02, -1.4D+00, 3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.881456 2 H py 55 -0.878693 4 H py + 32 0.828983 2 H s 52 0.829408 4 H s + 38 0.585280 2 H py 58 0.583647 4 H py + 33 0.580589 2 H s 53 0.583212 4 H s + 14 -0.430456 1 Li s 6 -0.422496 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.817896D+00 + MO Center= -3.1D-02, -1.5D+00, 6.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.522685 1 Li s 36 -0.834486 2 H pz + 54 -0.822163 4 H px 10 -0.651259 1 Li s + 39 0.626781 2 H pz 57 0.617501 4 H px + 9 0.585137 1 Li pz 7 0.579260 1 Li px + 32 -0.511877 2 H s 102 0.497781 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.838653D+00 + MO Center= 4.3D-02, -1.5D+00, -8.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.903831 4 H px 52 -0.887648 4 H s + 32 0.882804 2 H s 36 0.884326 2 H pz + 7 0.697276 1 Li px 9 -0.698551 1 Li pz + 57 0.697354 4 H px 39 -0.682317 2 H pz + 73 -0.511597 5 Li s 131 0.511048 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843480D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645273 3 H px 46 -0.641640 3 H pz + 151 -0.643154 8 H px 153 0.639563 8 H pz + 47 -0.468657 3 H px 49 0.466011 3 H pz + 154 0.467205 8 H px 156 -0.464604 8 H pz + 69 0.057919 5 Li s 127 -0.055667 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845168D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911839 8 H py 45 0.904121 3 H py + 155 0.663685 8 H py 48 -0.658838 3 H py + 98 0.289053 6 Li s 10 -0.221934 1 Li s + 6 -0.129085 1 Li s 94 0.078462 6 Li s + 150 -0.073672 8 H s 43 0.070569 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.978010D+00 + MO Center= -1.4D-01, -1.5D+00, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.165559 7 Li s 65 -1.015078 5 Li s + 34 -0.954106 2 H px 37 0.859660 2 H px + 56 0.846222 4 H pz 59 -0.764199 4 H pz + 73 0.332682 5 Li s 144 -0.333100 7 Li dyy + 131 -0.317476 7 Li s 95 0.314254 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.988286D+00 + MO Center= 2.2D-01, -1.5D+00, -8.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.542377 6 Li s 65 -1.239048 5 Li s + 123 -1.080066 7 Li s 56 0.869706 4 H pz + 59 -0.786441 4 H pz 34 0.740254 2 H px + 115 -0.724248 6 Li dyy 37 -0.668806 2 H px + 6 0.566186 1 Li s 112 -0.566434 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.297832D+00 + MO Center= -2.4D-01, -1.1D+00, -2.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.959701 7 Li s 65 2.943643 5 Li s + 94 2.855818 6 Li s 6 -1.271515 1 Li s + 118 -0.928084 7 Li s 60 -0.923148 5 Li s + 89 -0.847308 6 Li s 144 -0.745741 7 Li dyy + 86 -0.740917 5 Li dyy 83 -0.724714 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.317653D+00 + MO Center= -6.3D-01, -8.9D-01, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.240493 5 Li s 123 -3.227626 7 Li s + 60 -1.142931 5 Li s 118 1.138720 7 Li s + 73 1.093110 5 Li s 131 -1.094354 7 Li s + 61 0.911314 5 Li s 119 -0.907859 7 Li s + 86 -0.829673 5 Li dyy 83 -0.824488 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.354927D+00 + MO Center= -6.9D-01, -1.4D+00, -6.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.279091 1 Li s 123 1.325024 7 Li s + 65 1.310494 5 Li s 1 -1.267908 1 Li s + 2 1.056271 1 Li s 94 -1.006953 6 Li s + 102 -0.964005 6 Li s 14 0.822763 1 Li s + 27 -0.823187 1 Li dyy 24 -0.770679 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.417884D+00 + MO Center= 1.8D-01, -1.5D+00, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.860696 6 Li s 6 2.733979 1 Li s + 89 -1.203985 6 Li s 90 1.047347 6 Li s + 1 -0.881146 1 Li s 106 -0.748713 6 Li dxx + 111 -0.750377 6 Li dzz 27 -0.724797 1 Li dyy + 24 -0.718994 1 Li dxx 29 -0.718207 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.038833D+00 + MO Center= 6.7D-01, 4.3D+00, 6.9D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644301 3 H s 148 -1.643193 8 H s + 102 -1.149060 6 Li s 49 0.943569 3 H pz + 156 0.943493 8 H pz 47 0.938794 3 H px + 154 0.938724 8 H px 46 -0.828846 3 H pz + 153 -0.828808 8 H pz 44 -0.824659 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.912 0.718 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 20 21 + overlap 0.898 0.754 0.884 0.960 0.967 0.930 0.762 0.884 0.594 0.743 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 25 22 23 26 27 24 28 30 29 + overlap 0.727 0.692 0.675 0.572 0.658 0.686 0.773 0.669 0.739 0.683 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.684 0.857 0.691 0.682 0.652 0.773 0.850 0.845 0.935 0.978 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 49 47 48 50 + overlap 0.900 0.642 0.724 0.827 0.714 0.899 0.698 0.844 0.683 0.975 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 58 57 59 60 + overlap 0.898 0.927 0.888 0.690 0.943 0.742 0.940 0.936 0.940 0.957 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.969 0.974 0.960 0.973 0.981 0.985 0.985 0.991 0.986 0.800 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.805 0.958 0.894 0.849 0.975 0.984 0.988 0.982 0.992 0.762 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 88 87 87 89 84 90 + overlap 0.927 0.797 0.634 0.960 0.831 0.648 0.540 0.673 0.669 0.884 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 94 93 95 96 97 98 99 100 + overlap 0.734 0.829 0.997 0.940 0.998 0.987 0.995 0.998 0.987 0.993 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.999 0.997 0.999 1.000 0.998 0.997 0.999 1.000 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 118 117 119 124 + overlap 0.997 0.918 0.800 0.773 0.760 0.747 0.691 0.588 0.841 0.767 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.728 0.661 0.594 0.757 0.845 0.818 0.954 0.960 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.982 0.923 0.980 0.918 0.988 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 1.000 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.48809734 y = -1.67987825 z = -0.49350866 + + moments of inertia (a.u.) + ------------------ + 572.132480187894 -29.500547932358 206.120222316593 + -29.500547932358 704.920790601059 -28.159858259532 + 206.120222316593 -28.159858259532 565.591977241032 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.459129 4.314564 1.328261 -5.183696 + 1 0 1 0 -2.136052 8.306397 6.613337 -17.055787 + 1 0 0 1 0.431748 4.314427 1.353540 -5.236220 + + 2 2 0 0 3.244423 -91.086670 -65.410018 159.741111 + 2 1 1 0 -0.465647 -20.533181 -15.281799 35.349334 + 2 1 0 1 -16.609770 36.410363 34.607574 -87.627707 + 2 0 2 0 -10.969601 -117.054075 -107.842420 213.926894 + 2 0 1 1 -0.539898 -20.427202 -15.320891 35.208194 + 2 0 0 2 3.686650 -92.518542 -66.684200 162.889393 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.060216 -3.061636 -2.042607 0.000750 -0.000448 0.000714 + 2 h -2.028784 -2.793789 2.168941 -0.000179 -0.000051 -0.000248 + 3 h 0.714376 8.083465 0.745033 0.000023 -0.000052 0.000022 + 4 h 2.146105 -2.774920 -2.080410 -0.000348 -0.000056 -0.000018 + 5 li 3.106245 -1.628009 -5.665903 0.000365 0.000391 -0.000108 + 6 li 1.941463 -2.844271 1.880629 -0.000448 -0.000123 -0.000622 + 7 li -5.602722 -1.665012 3.182409 -0.000091 0.000383 0.000330 + 8 h 1.830297 8.026240 1.866634 -0.000071 -0.000044 -0.000070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.24 | + ---------------------------------------- + | WALL | 0.00 | 0.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -29.70839235 -6.3D-05 0.00075 0.00033 0.02232 0.04012 201.0 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 201.2 + Time prior to 1st pass: 201.2 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7084122341 -4.54D+01 2.85D-04 2.63D-05 201.4 + 1.41D-04 2.52D-05 + d= 0,ls=0.0,diis 2 -29.7084011330 1.11D-05 6.24D-04 1.76D-05 201.6 + 4.83D-05 5.56D-06 + d= 0,ls=0.0,diis 3 -29.7080350561 3.66D-04 4.97D-04 1.31D-04 201.9 + 3.28D-05 4.16D-05 + d= 0,ls=0.0,diis 4 -29.7084478450 -4.13D-04 5.66D-05 1.05D-06 202.1 + 1.11D-05 5.29D-07 + d= 0,ls=0.0,diis 5 -29.7084495639 -1.72D-06 1.76D-05 2.86D-07 202.3 + 3.57D-06 1.08D-07 + d= 0,ls=0.0,diis 6 -29.7084499891 -4.25D-07 2.01D-05 7.64D-08 202.5 + 1.84D-06 2.02D-08 + d= 0,ls=0.0,diis 7 -29.7084501911 -2.02D-07 4.64D-06 3.77D-09 202.7 + 7.12D-07 1.78D-09 + + + Total DFT energy = -29.708450191080 + One electron energy = -70.207260108245 + Coulomb energy = 30.626193436477 + Exchange-Corr. energy = -5.830019203213 + Nuclear repulsion energy = 15.702635683901 + + Numeric. integr. density = 15.000000095848 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782264D+00 + MO Center= -3.0D+00, -9.4D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587449 7 Li s 119 0.435303 7 Li s + 123 0.092492 7 Li s 131 -0.060956 7 Li s + 141 -0.040208 7 Li dxx 146 -0.038175 7 Li dzz + 144 -0.036493 7 Li dyy 33 0.030024 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781761D+00 + MO Center= 1.6D+00, -9.2D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587395 5 Li s 61 0.435324 5 Li s + 65 0.091799 5 Li s 73 -0.061652 5 Li s + 88 -0.040219 5 Li dzz 83 -0.038059 5 Li dxx + 86 -0.036465 5 Li dyy 53 0.029475 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771744D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587361 6 Li s 90 0.434950 6 Li s + 94 0.078473 6 Li s 112 -0.042060 6 Li dxx + 117 -0.041538 6 Li dzz 115 -0.035553 6 Li dyy + 102 -0.033308 6 Li s 33 0.025821 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.752575D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588192 1 Li s 2 0.430140 1 Li s + 6 0.116315 1 Li s 24 -0.051901 1 Li dxx + 29 -0.051814 1 Li dzz 27 -0.045158 1 Li dyy + 14 -0.044006 1 Li s 10 0.025704 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.410818D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246791 3 H s 148 0.246943 8 H s + 42 0.190909 3 H s 149 0.186166 8 H s + 40 0.182248 3 H s 147 0.182196 8 H s + 102 0.066563 6 Li s 98 0.043239 6 Li s + 10 -0.034570 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.930529D-01 + MO Center= 5.2D-03, -1.4D+00, -8.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.286834 4 H s 32 0.280923 2 H s + 94 0.238616 6 Li s 6 0.196140 1 Li s + 51 0.171085 4 H s 31 0.165575 2 H s + 50 0.115557 4 H s 30 0.111934 2 H s + 65 0.105680 5 Li s 102 -0.102285 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.656736D-01 + MO Center= -6.7D-02, -1.4D+00, -2.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.332028 2 H s 52 -0.321694 4 H s + 31 0.189356 2 H s 51 -0.184718 4 H s + 65 -0.145762 5 Li s 123 0.146319 7 Li s + 30 0.124184 2 H s 50 -0.121090 4 H s + 73 0.088386 5 Li s 131 -0.087822 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.607743D-01 + MO Center= -1.6D+00, -9.8D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.285375 1 Li s 102 -0.256155 6 Li s + 123 0.237524 7 Li s 65 0.230076 5 Li s + 6 0.212352 1 Li s 69 0.209551 5 Li s + 127 0.209942 7 Li s 98 -0.197215 6 Li s + 94 -0.141363 6 Li s 7 -0.139250 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.469166D-01 + MO Center= -1.2D+00, -7.4D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.415328 5 Li s 131 -0.411990 7 Li s + 65 0.323068 5 Li s 123 -0.320824 7 Li s + 69 0.291560 5 Li s 127 -0.282554 7 Li s + 68 -0.178694 5 Li pz 124 0.179033 7 Li px + 53 -0.161774 4 H s 33 0.158594 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.334979D-01 + MO Center= 4.0D-01, -8.7D-01, 3.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.832343 1 Li s 102 -0.658758 6 Li s + 10 0.395244 1 Li s 98 -0.378744 6 Li s + 69 -0.358881 5 Li s 127 -0.349814 7 Li s + 6 0.270105 1 Li s 94 -0.220266 6 Li s + 73 -0.181582 5 Li s 131 -0.181460 7 Li s + + Vector 11 Occ=0.000000D+00 E=-1.213931D-01 + MO Center= -2.4D-01, -2.3D+00, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.549582 6 Li s 98 0.456697 6 Li s + 131 -0.364594 7 Li s 73 -0.348359 5 Li s + 14 0.343572 1 Li s 100 -0.214512 6 Li py + 71 -0.143645 5 Li py 129 -0.139278 7 Li py + 125 -0.135362 7 Li py 67 -0.132190 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.176932D-01 + MO Center= 4.6D-01, -8.9D-01, 4.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.456089 6 Li s 131 -0.713596 7 Li s + 73 -0.631729 5 Li s 98 0.312686 6 Li s + 10 0.295644 1 Li s 99 0.249093 6 Li px + 53 -0.245491 4 H s 94 0.243762 6 Li s + 101 0.230672 6 Li pz 33 -0.227596 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.137218D-01 + MO Center= 2.7D-01, -9.4D-01, 2.5D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.794469 5 Li s 131 -1.747122 7 Li s + 17 0.702764 1 Li pz 15 -0.686527 1 Li px + 33 0.414793 2 H s 53 -0.411067 4 H s + 101 -0.333694 6 Li pz 70 0.313312 5 Li px + 99 0.312959 6 Li px 130 -0.301850 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.816321D-02 + MO Center= -7.1D-01, -1.5D+00, -6.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.396116 5 Li py 129 -0.392163 7 Li py + 131 -0.351950 7 Li s 73 0.343382 5 Li s + 17 0.210111 1 Li pz 15 -0.205443 1 Li px + 125 -0.196010 7 Li py 67 0.187654 5 Li py + 75 0.180261 5 Li py 133 -0.179607 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.856413D-02 + MO Center= 7.0D-01, -1.0D+00, 6.9D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.138185 1 Li s 102 -2.273418 6 Li s + 100 -0.751752 6 Li py 104 -0.617024 6 Li py + 43 0.521324 3 H s 150 -0.509311 8 H s + 17 0.484907 1 Li pz 15 0.468630 1 Li px + 131 -0.468745 7 Li s 73 -0.423094 5 Li s + + Vector 16 Occ=0.000000D+00 E=-8.302055D-02 + MO Center= 2.7D-01, -1.1D+00, 2.8D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.092411 5 Li s 131 1.093245 7 Li s + 102 -0.789982 6 Li s 33 -0.687649 2 H s + 53 -0.686345 4 H s 14 -0.470289 1 Li s + 72 0.446376 5 Li pz 128 0.437567 7 Li px + 76 0.409600 5 Li pz 132 0.405470 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.758184D-02 + MO Center= 5.4D-01, -1.2D+00, 8.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.706652 2 H s 53 -1.590127 4 H s + 73 -1.106787 5 Li s 131 0.850104 7 Li s + 101 -0.769904 6 Li pz 14 0.727383 1 Li s + 99 0.677765 6 Li px 15 0.672361 1 Li px + 103 0.562889 6 Li px 105 -0.526526 6 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.720490D-02 + MO Center= -4.6D-01, -3.1D-01, -8.0D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.189904 1 Li s 102 -1.011243 6 Li s + 69 -0.832124 5 Li s 131 -0.827544 7 Li s + 17 0.761764 1 Li pz 53 0.701711 4 H s + 127 -0.683839 7 Li s 12 -0.598362 1 Li py + 10 -0.578731 1 Li s 15 0.532736 1 Li px + + Vector 19 Occ=0.000000D+00 E=-7.171682D-02 + MO Center= -7.4D-01, -8.1D-01, -7.9D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.781389 6 Li s 14 -3.913181 1 Li s + 131 -2.122346 7 Li s 73 -2.089400 5 Li s + 103 -1.115782 6 Li px 105 -1.117304 6 Li pz + 150 0.747537 8 H s 43 -0.666857 3 H s + 98 -0.637206 6 Li s 15 -0.433666 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.075241D-02 + MO Center= -7.7D-01, -1.9D+00, -8.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.844142 1 Li s 73 -3.102377 5 Li s + 131 -2.959220 7 Li s 33 -1.468904 2 H s + 53 -1.430871 4 H s 98 1.289803 6 Li s + 10 -0.892700 1 Li s 15 0.868504 1 Li px + 17 0.834679 1 Li pz 99 -0.667287 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.841998D-02 + MO Center= 7.9D-01, -1.7D+00, 5.1D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.603017 6 Li s 102 -1.471393 6 Li s + 14 1.106295 1 Li s 73 -0.809478 5 Li s + 10 -0.788230 1 Li s 69 0.767248 5 Li s + 127 0.698186 7 Li s 12 -0.529440 1 Li py + 11 -0.438809 1 Li px 13 -0.428706 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.723111D-02 + MO Center= -2.0D+00, 6.4D-01, -1.6D+00, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.290202 7 Li s 73 5.221982 5 Li s + 127 1.173811 7 Li s 69 -1.114776 5 Li s + 17 0.993049 1 Li pz 15 -0.953293 1 Li px + 105 0.747801 6 Li pz 103 -0.742761 6 Li px + 134 0.639531 7 Li pz 74 -0.620122 5 Li px + + Vector 23 Occ=0.000000D+00 E=-6.233251D-02 + MO Center= -5.7D-01, -7.0D-01, -8.7D-01, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.470885 7 Li s 73 -1.931627 5 Li s + 105 -1.464324 6 Li pz 103 1.451697 6 Li px + 132 1.180524 7 Li px 74 -0.973738 5 Li px + 76 -0.957636 5 Li pz 11 -0.847167 1 Li px + 13 0.835306 1 Li pz 99 0.763444 6 Li px + + Vector 24 Occ=0.000000D+00 E=-6.188709D-02 + MO Center= -1.3D+00, 5.9D-01, -1.0D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.202170 6 Li s 73 -2.632062 5 Li s + 10 2.529219 1 Li s 131 -2.024897 7 Li s + 98 1.350970 6 Li s 76 -1.134533 5 Li pz + 14 1.074824 1 Li s 134 0.921610 7 Li pz + 132 -0.828811 7 Li px 16 -0.759949 1 Li py + + Vector 25 Occ=0.000000D+00 E=-5.882374D-02 + MO Center= -1.0D+00, -2.0D+00, -1.1D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.165156 6 Li s 73 -1.893080 5 Li s + 17 -1.654045 1 Li pz 15 -1.593041 1 Li px + 131 -1.579895 7 Li s 98 -0.924904 6 Li s + 127 0.595177 7 Li s 69 0.556004 5 Li s + 33 0.501980 2 H s 16 -0.489309 1 Li py + + Vector 26 Occ=0.000000D+00 E=-5.546736D-02 + MO Center= -7.3D-01, -2.5D+00, -6.6D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.079693 7 Li s 73 -1.622554 5 Li s + 103 1.432827 6 Li px 102 -1.297452 6 Li s + 75 1.125465 5 Li py 133 -1.097672 7 Li py + 105 -1.034701 6 Li pz 69 -0.983393 5 Li s + 127 0.929526 7 Li s 14 0.852212 1 Li s + + Vector 27 Occ=0.000000D+00 E=-5.489588D-02 + MO Center= 9.9D-02, 2.2D-01, 1.8D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.761992 6 Li s 14 -17.214186 1 Li s + 105 -4.074867 6 Li pz 103 -4.016141 6 Li px + 15 -3.618749 1 Li px 17 -3.491440 1 Li pz + 73 -3.371111 5 Li s 131 -3.179359 7 Li s + 98 3.043176 6 Li s 10 -2.790360 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.086106D-02 + MO Center= -2.0D-01, -1.6D+00, -1.1D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.524324 1 Li pz 15 5.413969 1 Li px + 105 3.036616 6 Li pz 103 -3.010923 6 Li px + 76 2.103992 5 Li pz 132 -2.110428 7 Li px + 131 1.709608 7 Li s 73 -1.696593 5 Li s + 72 0.955614 5 Li pz 128 -0.950183 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.608547D-02 + MO Center= 1.2D-01, -1.9D+00, 1.3D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.728094 6 Li s 14 -8.542904 1 Li s + 73 -3.665480 5 Li s 131 -3.514489 7 Li s + 98 2.542768 6 Li s 103 -2.222433 6 Li px + 105 -2.206398 6 Li pz 104 -1.764062 6 Li py + 76 -1.635645 5 Li pz 132 -1.631720 7 Li px + + Vector 30 Occ=0.000000D+00 E=-4.300470D-02 + MO Center= -9.0D-01, -5.3D-01, -8.7D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.312825 1 Li s 131 -12.462011 7 Li s + 73 -12.327884 5 Li s 102 -9.191251 6 Li s + 16 5.301495 1 Li py 17 2.997326 1 Li pz + 15 2.891566 1 Li px 134 2.566600 7 Li pz + 74 2.534132 5 Li px 10 2.230971 1 Li s + + Vector 31 Occ=0.000000D+00 E=-4.010388D-02 + MO Center= -1.3D-01, -1.4D+00, -7.2D-03, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.350802 6 Li s 17 -2.864557 1 Li pz + 15 -2.722014 1 Li px 74 1.967212 5 Li px + 134 1.866980 7 Li pz 104 -1.848744 6 Li py + 98 1.818396 6 Li s 132 1.523161 7 Li px + 76 1.420033 5 Li pz 10 -1.384535 1 Li s + + Vector 32 Occ=0.000000D+00 E=-3.620523D-02 + MO Center= -6.1D-01, -1.9D+00, -7.3D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.751164 1 Li s 73 -17.337845 5 Li s + 131 -16.480878 7 Li s 102 -10.679503 6 Li s + 15 4.323272 1 Li px 17 3.994197 1 Li pz + 10 3.624220 1 Li s 76 -3.188542 5 Li pz + 74 3.157634 5 Li px 134 3.063711 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.505369D-02 + MO Center= -8.7D-01, -1.9D+00, -1.0D+00, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 68.815618 5 Li s 131 -66.700341 7 Li s + 15 -30.444349 1 Li px 17 30.507750 1 Li pz + 74 -11.978966 5 Li px 134 11.653417 7 Li pz + 76 7.413845 5 Li pz 132 -6.924937 7 Li px + 75 -5.104966 5 Li py 133 5.009235 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.367632D-02 + MO Center= -4.7D-01, -1.2D+00, 1.5D+00, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 20.079623 7 Li s 73 -9.724345 5 Li s + 14 -8.926661 1 Li s 17 -5.727270 1 Li pz + 15 5.205535 1 Li px 134 -4.177965 7 Li pz + 132 4.046814 7 Li px 33 2.954995 2 H s + 53 -2.505780 4 H s 76 -2.027575 5 Li pz + + Vector 35 Occ=0.000000D+00 E=-3.273629D-02 + MO Center= 2.0D-01, -1.3D+00, -1.6D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.827843 1 Li s 73 -22.708273 5 Li s + 131 -21.219337 7 Li s 102 12.667497 6 Li s + 74 5.164596 5 Li px 76 -4.923115 5 Li pz + 134 4.622284 7 Li pz 132 -4.287655 7 Li px + 16 3.176114 1 Li py 103 -2.256148 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.149268D-02 + MO Center= -2.0D-01, -1.0D+00, -6.4D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.018046 5 Li s 131 -6.095229 7 Li s + 105 5.832981 6 Li pz 103 -5.700957 6 Li px + 76 3.539231 5 Li pz 132 -3.172795 7 Li px + 134 -2.029896 7 Li pz 17 -1.900856 1 Li pz + 14 -1.819449 1 Li s 74 1.695012 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.872972D-02 + MO Center= -6.3D-01, -1.3D-01, -6.7D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.225350 1 Li s 102 -45.675257 6 Li s + 17 7.766673 1 Li pz 105 7.601595 6 Li pz + 103 7.439576 6 Li px 15 6.978619 1 Li px + 43 -2.581109 3 H s 131 -2.571108 7 Li s + 150 2.158304 8 H s 10 -2.091413 1 Li s + + Vector 38 Occ=0.000000D+00 E=-2.524561D-02 + MO Center= 2.7D+00, -8.5D-01, 2.5D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.320538 6 Li s 102 -7.123814 6 Li s + 131 5.220341 7 Li s 73 4.925265 5 Li s + 10 -4.365084 1 Li s 33 -3.908199 2 H s + 53 -3.824805 4 H s 14 -3.627632 1 Li s + 99 -3.089648 6 Li px 101 -2.957548 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-2.321602D-02 + MO Center= -9.5D-01, 9.0D-02, -1.1D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.133414 1 Li s 73 -21.037243 5 Li s + 131 -20.551046 7 Li s 102 19.185335 6 Li s + 10 -5.689309 1 Li s 76 -4.800641 5 Li pz + 132 -4.634070 7 Li px 74 4.067911 5 Li px + 134 4.008456 7 Li pz 103 -3.139861 6 Li px + + Vector 40 Occ=0.000000D+00 E=-1.621211D-02 + MO Center= -3.1D-01, 1.2D-01, -2.7D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.092810 7 Li s 73 11.973500 5 Li s + 69 -6.127617 5 Li s 127 6.065109 7 Li s + 17 4.628236 1 Li pz 15 -4.495645 1 Li px + 13 -4.127326 1 Li pz 11 4.039711 1 Li px + 134 2.862943 7 Li pz 74 -2.780451 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.349247D-02 + MO Center= 8.3D-01, 1.2D+00, 8.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.323531 6 Li s 14 -8.148713 1 Li s + 10 -4.476813 1 Li s 98 3.524286 6 Li s + 131 -3.351581 7 Li s 73 -3.148175 5 Li s + 103 -3.006229 6 Li px 105 -2.980071 6 Li pz + 150 -1.946042 8 H s 13 -1.555013 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.007712D-03 + MO Center= 2.3D-01, -7.0D-01, 2.2D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.237603 1 Li s 102 -11.156338 6 Li s + 131 -3.852092 7 Li s 73 -2.890903 5 Li s + 127 2.491133 7 Li s 17 2.452628 1 Li pz + 69 2.336732 5 Li s 103 2.141391 6 Li px + 105 2.018448 6 Li pz 98 -1.993466 6 Li s + + Vector 43 Occ=0.000000D+00 E= 4.770235D-03 + MO Center= 6.3D-01, -2.2D+00, 5.1D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.330475 6 Li s 14 -6.262243 1 Li s + 131 -5.677422 7 Li s 73 -5.169973 5 Li s + 53 3.312192 4 H s 103 -3.157161 6 Li px + 69 -3.112261 5 Li s 105 -3.095047 6 Li pz + 33 2.956748 2 H s 127 -2.886816 7 Li s + + Vector 44 Occ=0.000000D+00 E= 9.136467D-03 + MO Center= -5.0D-01, -2.0D+00, -5.3D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.816805 5 Li s 131 -16.620497 7 Li s + 15 -10.846323 1 Li px 17 10.432571 1 Li pz + 74 -3.595088 5 Li px 134 3.409805 7 Li pz + 11 3.156238 1 Li px 13 -3.028735 1 Li pz + 53 2.619777 4 H s 14 -2.447896 1 Li s + + Vector 45 Occ=0.000000D+00 E= 9.885756D-03 + MO Center= -4.3D-01, 2.1D-02, -3.6D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.636966 6 Li s 14 -13.373687 1 Li s + 98 -6.797150 6 Li s 103 -3.409820 6 Li px + 105 -3.155234 6 Li pz 33 2.768214 2 H s + 53 2.627844 4 H s 73 -2.568821 5 Li s + 17 -2.062830 1 Li pz 99 1.172894 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.432377D-02 + MO Center= -1.0D+00, -2.7D+00, -9.6D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.392994 5 Li s 131 -6.424671 7 Li s + 33 -3.517574 2 H s 53 3.466143 4 H s + 127 2.607636 7 Li s 69 -2.580771 5 Li s + 105 2.274887 6 Li pz 103 -1.914202 6 Li px + 76 1.528382 5 Li pz 132 -1.318995 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.681332D-02 + MO Center= -2.1D-01, -8.3D-01, -1.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.566718 1 Li s 131 -12.407853 7 Li s + 73 -11.695902 5 Li s 102 -11.069377 6 Li s + 10 -5.267282 1 Li s 17 4.949608 1 Li pz + 15 4.449228 1 Li px 76 -3.028766 5 Li pz + 132 -2.975596 7 Li px 103 2.522076 6 Li px + + Vector 48 Occ=0.000000D+00 E= 2.064456D-02 + MO Center= -3.5D-01, -1.3D+00, -3.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.410928 5 Li s 131 -10.367541 7 Li s + 53 7.018847 4 H s 33 -6.734825 2 H s + 69 -4.754678 5 Li s 127 4.582330 7 Li s + 17 3.688542 1 Li pz 15 -3.417552 1 Li px + 134 1.713038 7 Li pz 74 -1.702220 5 Li px + + Vector 49 Occ=0.000000D+00 E= 2.518995D-02 + MO Center= -2.3D-01, -1.5D+00, -2.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 31.365752 6 Li s 14 -19.462622 1 Li s + 98 -9.039060 6 Li s 10 7.368186 1 Li s + 73 -6.336399 5 Li s 131 -6.224579 7 Li s + 103 -4.824469 6 Li px 105 -4.748589 6 Li pz + 15 -3.750968 1 Li px 17 -3.718502 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.878125D-02 + MO Center= -3.1D-01, -9.6D-01, -1.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.845201 6 Li s 98 3.100680 6 Li s + 131 -1.781681 7 Li s 14 -1.727584 1 Li s + 100 1.697288 6 Li py 128 -1.406277 7 Li px + 15 -1.366095 1 Li px 71 -1.221545 5 Li py + 72 -1.224419 5 Li pz 129 -1.182033 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.976877D-02 + MO Center= -4.4D-01, -9.0D-01, -4.3D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.965642 5 Li s 131 -5.448727 7 Li s + 17 3.999719 1 Li pz 15 -3.845415 1 Li px + 74 -2.359697 5 Li px 134 2.233726 7 Li pz + 101 1.870048 6 Li pz 103 1.775831 6 Li px + 99 -1.758045 6 Li px 105 -1.753030 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 4.082338D-02 + MO Center= -7.7D-01, -2.3D+00, -1.5D+00, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.723493 1 Li s 73 -19.806519 5 Li s + 131 -8.022598 7 Li s 102 -4.539849 6 Li s + 10 -4.221225 1 Li s 15 4.196009 1 Li px + 74 3.941058 5 Li px 76 -3.055985 5 Li pz + 69 3.022847 5 Li s 98 -2.905514 6 Li s + + Vector 53 Occ=0.000000D+00 E= 4.139516D-02 + MO Center= -8.7D-01, -9.9D-01, -1.1D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 35.344881 7 Li s 73 -30.282007 5 Li s + 17 -13.304867 1 Li pz 15 12.493924 1 Li px + 14 -5.826002 1 Li s 134 -5.558780 7 Li pz + 127 -4.851550 7 Li s 132 4.707375 7 Li px + 74 4.350588 5 Li px 33 -4.260770 2 H s + + Vector 54 Occ=0.000000D+00 E= 4.556953D-02 + MO Center= -1.2D+00, -7.6D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.545850 1 Li s 73 -12.041088 5 Li s + 131 -11.288045 7 Li s 102 8.041717 6 Li s + 10 -6.069413 1 Li s 69 3.187628 5 Li s + 127 3.127982 7 Li s 16 3.054350 1 Li py + 98 -3.000117 6 Li s 74 2.716252 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.497282D-02 + MO Center= 1.0D-01, -1.2D+00, -3.9D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.680081 2 H s 53 -5.596930 4 H s + 69 3.043396 5 Li s 127 -2.685370 7 Li s + 72 1.638331 5 Li pz 17 1.574352 1 Li pz + 128 -1.527379 7 Li px 15 -1.488463 1 Li px + 131 -1.461799 7 Li s 52 1.316664 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.964754D-02 + MO Center= 1.8D-01, -1.7D+00, 2.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.007915 2 H s 53 9.411608 4 H s + 98 -7.967227 6 Li s 14 -5.746611 1 Li s + 10 4.806858 1 Li s 127 -4.377104 7 Li s + 69 -4.274328 5 Li s 73 3.451299 5 Li s + 131 3.069561 7 Li s 99 2.330664 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.066051D-02 + MO Center= -8.7D-01, -1.3D+00, -8.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.739165 5 Li s 131 -9.775656 7 Li s + 127 6.324614 7 Li s 69 -6.154001 5 Li s + 11 4.633836 1 Li px 17 4.608081 1 Li pz + 15 -4.518091 1 Li px 13 -4.486026 1 Li pz + 130 -2.423204 7 Li pz 70 2.406276 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.647937D-02 + MO Center= -8.1D-01, -1.4D+00, -8.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.645045 2 H s 53 7.674275 4 H s + 10 -6.771073 1 Li s 102 5.326909 6 Li s + 13 -2.724071 1 Li pz 131 -2.416209 7 Li s + 11 -2.397045 1 Li px 69 -2.138633 5 Li s + 73 -1.611632 5 Li s 94 -1.618963 6 Li s + + Vector 59 Occ=0.000000D+00 E= 8.338788D-02 + MO Center= 4.9D-01, 2.6D+00, 4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.780071 6 Li s 14 -6.374567 1 Li s + 73 -4.087285 5 Li s 150 -3.982606 8 H s + 131 -3.764756 7 Li s 43 3.628611 3 H s + 103 -2.525082 6 Li px 105 -2.515908 6 Li pz + 149 2.313781 8 H s 42 -2.212037 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.505271D-02 + MO Center= 2.2D-01, 4.0D-01, 2.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.864741 1 Li s 102 -7.703397 6 Li s + 98 -3.939520 6 Li s 10 3.455532 1 Li s + 43 -2.818513 3 H s 150 2.732799 8 H s + 99 1.601589 6 Li px 101 1.561682 6 Li pz + 42 1.452512 3 H s 52 -1.428896 4 H s + + Vector 61 Occ=0.000000D+00 E= 9.877765D-02 + MO Center= -3.7D-01, -1.1D+00, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.011358 2 H s 53 -3.014401 4 H s + 69 0.750947 5 Li s 32 -0.714080 2 H s + 127 -0.709792 7 Li s 52 0.702038 4 H s + 131 -0.693981 7 Li s 142 0.519405 7 Li dxy + 87 -0.496706 5 Li dyz 113 -0.470536 6 Li dxy + + Vector 62 Occ=0.000000D+00 E= 1.178807D-01 + MO Center= -7.6D-01, -1.3D+00, -6.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.556271 5 Li s 33 4.455940 2 H s + 131 4.400348 7 Li s 127 -4.262298 7 Li s + 69 4.204108 5 Li s 53 -3.814715 4 H s + 11 -2.612366 1 Li px 13 2.500998 1 Li pz + 15 2.078441 1 Li px 17 -2.083812 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.229315D-01 + MO Center= -1.1D-01, -1.3D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.804707 2 H s 53 4.507467 4 H s + 10 -2.739952 1 Li s 14 2.354749 1 Li s + 94 -1.641896 6 Li s 13 -1.166211 1 Li pz + 95 1.168219 6 Li px 97 1.074489 6 Li pz + 98 -1.069179 6 Li s 69 -1.042034 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.330834D-01 + MO Center= -3.2D-01, -1.4D+00, 5.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.439455 4 H s 33 -5.749579 2 H s + 97 1.153683 6 Li pz 11 -1.107680 1 Li px + 65 -1.072056 5 Li s 95 -1.067061 6 Li px + 68 -1.013115 5 Li pz 13 0.979629 1 Li pz + 123 0.947257 7 Li s 124 0.882654 7 Li px + + Vector 65 Occ=0.000000D+00 E= 1.382658D-01 + MO Center= -3.3D-01, -1.2D+00, -6.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.520517 1 Li s 33 2.317713 2 H s + 102 -1.656600 6 Li s 98 -1.395323 6 Li s + 53 1.227077 4 H s 127 -0.709346 7 Li s + 7 -0.667108 1 Li px 9 -0.665598 1 Li pz + 86 0.658989 5 Li dyy 99 0.640069 6 Li px + + Vector 66 Occ=0.000000D+00 E= 1.535846D-01 + MO Center= -5.9D-01, -1.0D+00, -5.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.612416 4 H s 98 -2.604310 6 Li s + 33 2.468251 2 H s 10 1.887731 1 Li s + 84 1.111995 5 Li dxy 145 1.109649 7 Li dyz + 69 -0.879641 5 Li s 127 -0.840519 7 Li s + 94 -0.737978 6 Li s 14 -0.638125 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.764262D-01 + MO Center= -3.6D-01, -1.0D+00, -2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.366704 1 Li s 102 -4.064750 6 Li s + 10 -2.112426 1 Li s 98 2.019571 6 Li s + 53 -1.253846 4 H s 33 -1.201151 2 H s + 6 0.925904 1 Li s 142 0.859498 7 Li dxy + 87 0.802042 5 Li dyz 103 0.786394 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.827697D-01 + MO Center= 1.3D-01, -1.3D+00, 9.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.322640 2 H s 53 -1.120548 4 H s + 87 -0.989476 5 Li dyz 116 -0.971498 6 Li dyz + 142 0.934388 7 Li dxy 113 0.923449 6 Li dxy + 52 -0.783431 4 H s 32 0.776846 2 H s + 145 0.522033 7 Li dyz 84 -0.495968 5 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.041036D-01 + MO Center= -5.8D-02, -1.3D+00, -5.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.724281 7 Li s 69 2.700710 5 Li s + 33 -2.199755 2 H s 53 -1.976018 4 H s + 10 -1.892209 1 Li s 94 1.417317 6 Li s + 102 -1.076420 6 Li s 72 1.060006 5 Li pz + 128 1.054012 7 Li px 85 -0.984843 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.213544D-01 + MO Center= -2.4D-01, -1.6D+00, -4.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.600468 4 H s 33 10.098394 2 H s + 98 -8.523839 6 Li s 102 3.170594 6 Li s + 94 -2.894894 6 Li s 6 -2.734988 1 Li s + 65 -2.078995 5 Li s 127 -1.998682 7 Li s + 69 -1.909981 5 Li s 123 -1.910934 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.220229D-01 + MO Center= 4.5D-01, -1.3D+00, 5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.575499 1 Li s 98 -5.313298 6 Li s + 131 -3.225530 7 Li s 73 -3.082410 5 Li s + 53 2.576295 4 H s 33 1.946569 2 H s + 52 1.436052 4 H s 115 1.296555 6 Li dyy + 99 1.196470 6 Li px 101 1.192940 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.254636D-01 + MO Center= -6.6D-01, -1.3D+00, -5.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.162340 2 H s 73 -3.644840 5 Li s + 131 3.268857 7 Li s 53 -2.600761 4 H s + 17 -2.113677 1 Li pz 15 2.073079 1 Li px + 9 -1.102687 1 Li pz 7 0.980468 1 Li px + 99 0.863817 6 Li px 95 0.804624 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.422171D-01 + MO Center= -9.0D-02, -1.2D+00, -6.5D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.498916 2 H s 53 -3.998363 4 H s + 127 -2.737234 7 Li s 69 2.722709 5 Li s + 32 2.330945 2 H s 52 -2.079275 4 H s + 124 -1.343574 7 Li px 95 1.315386 6 Li px + 123 -1.253838 7 Li s 68 1.237250 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.465035D-01 + MO Center= -8.3D-01, -1.5D+00, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.379827 2 H s 32 2.349650 2 H s + 52 -2.269473 4 H s 53 -2.045334 4 H s + 73 -1.193010 5 Li s 24 1.135275 1 Li dxx + 95 1.136696 6 Li px 29 -1.114639 1 Li dzz + 131 1.031846 7 Li s 97 -1.000895 6 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.614358D-01 + MO Center= -1.9D-01, -1.5D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.467281 1 Li s 102 -4.196922 6 Li s + 25 1.461094 1 Li dxy 52 1.466278 4 H s + 28 1.457918 1 Li dyz 113 1.412926 6 Li dxy + 116 1.375495 6 Li dyz 32 1.358062 2 H s + 6 -0.849520 1 Li s 53 0.783636 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.858000D-01 + MO Center= 4.6D-01, -1.3D+00, 3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.036567 6 Li s 94 -5.664384 6 Li s + 14 -4.763289 1 Li s 95 3.987295 6 Li px + 52 3.900211 4 H s 97 3.901916 6 Li pz + 32 3.712503 2 H s 53 3.718776 4 H s + 33 3.549813 2 H s 65 -2.532339 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.924441D-01 + MO Center= -4.1D-01, -1.2D+00, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.188933 1 Li s 102 -10.677395 6 Li s + 10 -6.528003 1 Li s 6 -4.554181 1 Li s + 7 -4.036136 1 Li px 9 -3.915277 1 Li pz + 131 -3.275720 7 Li s 53 3.171255 4 H s + 95 -3.145509 6 Li px 98 2.917590 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.015664D-01 + MO Center= -3.5D-01, -1.5D+00, -3.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.305272 2 H s 53 -7.546668 4 H s + 32 6.316703 2 H s 52 -5.921453 4 H s + 73 -3.795402 5 Li s 97 -3.711363 6 Li pz + 95 3.395952 6 Li px 124 -3.272475 7 Li px + 68 3.182361 5 Li pz 69 3.071215 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.093890D-01 + MO Center= -7.0D-01, -1.1D+00, -7.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.061203 5 Li s 131 -4.921290 7 Li s + 127 2.476948 7 Li s 69 -2.445176 5 Li s + 15 -2.148583 1 Li px 17 2.129802 1 Li pz + 85 1.436993 5 Li dxz 143 -1.417541 7 Li dxz + 7 1.395938 1 Li px 9 -1.353034 1 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.405803D-01 + MO Center= -6.6D-01, -6.2D-01, -6.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.618557 1 Li s 73 -5.524897 5 Li s + 131 -5.456827 7 Li s 10 -3.702640 1 Li s + 33 -3.024001 2 H s 65 2.999197 5 Li s + 123 3.010975 7 Li s 127 2.983990 7 Li s + 69 2.893053 5 Li s 53 -2.653847 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.452841D-01 + MO Center= 2.5D-01, 2.2D+00, 2.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.001392 6 Li s 14 -2.587357 1 Li s + 73 -2.454130 5 Li s 131 -2.364807 7 Li s + 10 -2.170565 1 Li s 33 2.174256 2 H s + 53 2.122533 4 H s 98 -2.030523 6 Li s + 95 1.739221 6 Li px 97 1.675413 6 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.609436D-01 + MO Center= -6.0D-01, -8.6D-01, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.748922 4 H s 33 2.644066 2 H s + 6 1.440506 1 Li s 65 1.339494 5 Li s + 123 1.306849 7 Li s 102 1.250188 6 Li s + 98 -0.968978 6 Li s 14 -0.934855 1 Li s + 27 -0.887544 1 Li dyy 117 -0.884179 6 Li dzz + + Vector 83 Occ=0.000000D+00 E= 3.809525D-01 + MO Center= 6.4D-01, -1.3D+00, -9.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.335765 1 Li s 73 -7.943957 5 Li s + 94 -3.059006 6 Li s 98 -2.149255 6 Li s + 65 1.977440 5 Li s 15 1.733030 1 Li px + 112 1.731088 6 Li dxx 115 1.684575 6 Li dyy + 33 -1.642635 2 H s 76 -1.364782 5 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.821036D-01 + MO Center= -1.0D+00, -9.7D-01, 5.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.967919 7 Li s 73 -8.995266 5 Li s + 17 -4.032061 1 Li pz 15 3.764643 1 Li px + 53 3.493017 4 H s 123 -3.258230 7 Li s + 33 -3.168295 2 H s 14 -2.606043 1 Li s + 65 2.428332 5 Li s 141 1.997045 7 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.899284D-01 + MO Center= -1.1D+00, -1.2D+00, 6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.436862 1 Li s 102 -3.177919 6 Li s + 53 2.547528 4 H s 126 -1.300280 7 Li pz + 73 -1.150150 5 Li s 15 1.125847 1 Li px + 10 -0.927396 1 Li s 11 -0.870676 1 Li px + 66 -0.803719 5 Li px 103 0.765950 6 Li px + + Vector 86 Occ=0.000000D+00 E= 3.907855D-01 + MO Center= 7.1D-01, -1.1D+00, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.975542 2 H s 131 -2.502020 7 Li s + 14 1.928300 1 Li s 53 -1.740673 4 H s + 73 1.522014 5 Li s 17 1.159134 1 Li pz + 66 -0.959905 5 Li px 102 -0.863936 6 Li s + 88 0.803587 5 Li dzz 13 -0.687662 1 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.930310D-01 + MO Center= 3.7D-01, 1.0D-01, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.875791 6 Li s 94 -1.445723 6 Li s + 73 -1.235372 5 Li s 98 -1.116208 6 Li s + 14 -0.887643 1 Li s 96 0.865937 6 Li py + 53 0.804761 4 H s 115 0.799259 6 Li dyy + 92 -0.689405 6 Li py 105 -0.660878 6 Li pz + + Vector 88 Occ=0.000000D+00 E= 4.028494D-01 + MO Center= 4.0D-01, -1.3D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.797766 2 H s 53 2.555919 4 H s + 26 2.229466 1 Li dxz 95 1.955570 6 Li px + 6 1.779090 1 Li s 7 1.706956 1 Li px + 112 -1.665956 6 Li dxx 114 -1.646647 6 Li dxz + 9 1.637682 1 Li pz 97 1.629195 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.040205D-01 + MO Center= -6.7D-01, -8.5D-01, -4.6D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.121799 6 Li pz 52 1.069460 4 H s + 125 0.930385 7 Li py 32 -0.847079 2 H s + 121 -0.779775 7 Li py 67 -0.727947 5 Li py + 129 -0.701985 7 Li py 69 -0.639167 5 Li s + 13 -0.619620 1 Li pz 63 0.622152 5 Li py + + Vector 90 Occ=0.000000D+00 E= 4.190794D-01 + MO Center= -6.6D-01, -1.4D+00, 5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 2.840379 6 Li pz 102 -2.589230 6 Li s + 73 2.514877 5 Li s 26 2.377814 1 Li dxz + 53 2.190284 4 H s 52 2.071937 4 H s + 7 1.996649 1 Li px 117 -1.958635 6 Li dzz + 114 -1.724420 6 Li dxz 6 1.377153 1 Li s + + Vector 91 Occ=0.000000D+00 E= 4.202347D-01 + MO Center= 1.9D-01, -1.3D+00, -9.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.055509 2 H s 95 2.993670 6 Li px + 131 2.762676 7 Li s 32 2.683020 2 H s + 112 -1.822128 6 Li dxx 9 1.633697 1 Li pz + 53 -1.631541 4 H s 52 -1.559758 4 H s + 102 -1.500417 6 Li s 26 1.438144 1 Li dxz + + Vector 92 Occ=0.000000D+00 E= 4.438912D-01 + MO Center= -9.7D-01, -1.4D+00, -9.6D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.555071 1 Li s 8 -1.843887 1 Li py + 33 -1.506015 2 H s 53 -1.459223 4 H s + 26 1.293923 1 Li dxz 4 1.223229 1 Li py + 102 -1.205328 6 Li s 12 1.186602 1 Li py + 68 0.734778 5 Li pz 131 -0.716437 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.636514D-01 + MO Center= 6.3D-01, 4.1D+00, 6.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.109947 5 Li s 131 -2.114228 7 Li s + 15 -0.707389 1 Li px 17 0.687295 1 Li pz + 154 -0.407854 8 H px 47 -0.403059 3 H px + 156 0.404281 8 H pz 49 0.399862 3 H pz + 127 -0.366996 7 Li s 76 0.322233 5 Li pz + + Vector 94 Occ=0.000000D+00 E= 4.663288D-01 + MO Center= -5.2D-01, -1.3D+00, -6.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.167748 2 H s 53 5.769795 4 H s + 32 3.524899 2 H s 98 -3.527490 6 Li s + 52 3.295020 4 H s 68 -3.032022 5 Li pz + 26 -2.967480 1 Li dxz 124 -2.906604 7 Li px + 88 -2.595824 5 Li dzz 141 -2.462939 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.755740D-01 + MO Center= -7.3D-01, -1.5D+00, -7.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.986491 4 H s 32 4.717919 2 H s + 7 4.076123 1 Li px 9 -3.993697 1 Li pz + 131 3.238132 7 Li s 73 -3.206180 5 Li s + 11 -2.258593 1 Li px 13 2.249840 1 Li pz + 69 2.092523 5 Li s 127 -2.101662 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.806982D-01 + MO Center= -5.5D-01, -1.1D+00, -5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -4.228432 2 H s 98 4.170212 6 Li s + 52 -4.011747 4 H s 33 -3.984720 2 H s + 29 3.893528 1 Li dzz 24 3.865181 1 Li dxx + 53 -3.649980 4 H s 9 3.500295 1 Li pz + 7 3.362168 1 Li px 114 -2.240062 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.975685D-01 + MO Center= 4.4D-01, 2.9D+00, 4.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -3.337524 6 Li s 33 3.090972 2 H s + 53 3.091371 4 H s 102 2.820840 6 Li s + 24 1.784597 1 Li dxx 29 1.789836 1 Li dzz + 95 1.706463 6 Li px 97 1.652091 6 Li pz + 7 1.376116 1 Li px 9 1.340480 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.179204D-01 + MO Center= -4.0D-01, -1.2D+00, 1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.921834 7 Li s 7 2.658973 1 Li px + 9 -2.543156 1 Li pz 65 2.446293 5 Li s + 141 2.332998 7 Li dxx 124 2.144129 7 Li px + 146 2.066319 7 Li dzz 95 1.983598 6 Li px + 88 -1.961405 5 Li dzz 126 -1.852740 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.230332D-01 + MO Center= 3.7D-01, -1.1D+00, 2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.787523 4 H s 32 3.454221 2 H s + 117 -3.268774 6 Li dzz 97 3.214847 6 Li pz + 112 -3.008615 6 Li dxx 95 2.838819 6 Li px + 65 -2.435915 5 Li s 26 2.075146 1 Li dxz + 123 -1.815524 7 Li s 6 1.798486 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.332873D-01 + MO Center= 6.4D-01, 4.0D+00, 6.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.570224 6 Li s 14 -5.573752 1 Li s + 149 3.765587 8 H s 42 -3.688983 3 H s + 150 -3.243885 8 H s 43 3.094283 3 H s + 73 -1.538357 5 Li s 131 -1.334151 7 Li s + 103 -1.281413 6 Li px 105 -1.272341 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.825445D-01 + MO Center= 1.8D-01, -1.6D+00, -2.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.431960 4 H s 32 -5.751710 2 H s + 97 2.081835 6 Li pz 95 -2.044213 6 Li px + 65 -1.986742 5 Li s 68 -1.824773 5 Li pz + 123 1.816787 7 Li s 124 1.512175 7 Li px + 51 -1.344009 4 H s 112 1.288872 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.933444D-01 + MO Center= -2.4D-01, -1.7D+00, 1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.441814 2 H s 94 -4.300783 6 Li s + 52 4.054023 4 H s 6 -3.386950 1 Li s + 98 2.522118 6 Li s 102 -2.473414 6 Li s + 24 2.263369 1 Li dxx 29 2.253486 1 Li dzz + 53 -2.082909 4 H s 33 -2.059579 2 H s + + Vector 103 Occ=0.000000D+00 E= 6.911014D-01 + MO Center= -2.6D-02, -1.3D+00, 1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.185504 2 H s 52 -2.972520 4 H s + 73 1.970233 5 Li s 131 -1.916808 7 Li s + 123 -1.259867 7 Li s 65 1.195820 5 Li s + 69 -1.172993 5 Li s 127 1.080471 7 Li s + 95 0.982502 6 Li px 15 -0.903268 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.220214D-01 + MO Center= 1.3D-01, -1.3D+00, -4.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.998626 4 H s 94 -2.771743 6 Li s + 32 2.557424 2 H s 14 -1.788867 1 Li s + 97 1.225703 6 Li pz 65 -1.198453 5 Li s + 68 -1.164794 5 Li pz 95 1.109446 6 Li px + 124 -1.109258 7 Li px 123 -1.050937 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.698680D-01 + MO Center= -3.2D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.459220 2 H s 52 -3.342745 4 H s + 7 1.978766 1 Li px 9 -1.889734 1 Li pz + 24 1.498116 1 Li dxx 29 -1.395085 1 Li dzz + 95 1.167814 6 Li px 97 -1.015818 6 Li pz + 33 0.975800 2 H s 57 0.898423 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.083769D-01 + MO Center= 1.3D-01, -1.4D+00, 2.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.961948 5 Li s 117 -0.928305 6 Li dzz + 112 0.885793 6 Li dxx 95 -0.833622 6 Li px + 123 -0.826581 7 Li s 37 -0.819808 2 H px + 59 0.754673 4 H pz 97 0.681448 6 Li pz + 33 -0.626972 2 H s 53 0.573358 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.205952D-01 + MO Center= -1.4D-01, -1.3D+00, -2.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.536994 1 Li s 32 -2.237741 2 H s + 52 -2.124587 4 H s 53 2.087067 4 H s + 102 1.941550 6 Li s 33 1.930073 2 H s + 98 -1.805097 6 Li s 9 1.171592 1 Li pz + 14 -1.177284 1 Li s 7 1.042005 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.264911D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.565528 6 Li s 98 -0.947480 6 Li s + 148 -0.749552 8 H s 41 -0.734060 3 H s + 73 -0.677526 5 Li s 49 0.655019 3 H pz + 47 0.649907 3 H px 131 -0.651026 7 Li s + 156 -0.648054 8 H pz 154 -0.642993 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.487543D-01 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852615 3 H px 154 -0.850127 8 H px + 49 -0.844058 3 H pz 156 0.841505 8 H pz + 69 -0.174007 5 Li s 127 0.171807 7 Li s + 17 -0.071120 1 Li pz 15 0.070157 1 Li px + 73 -0.069398 5 Li s 72 -0.064374 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.514142D-01 + MO Center= 6.6D-01, 4.2D+00, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.192255 8 H py 48 1.182910 3 H py + 98 -1.003037 6 Li s 10 0.563916 1 Li s + 33 0.482086 2 H s 53 0.464608 4 H s + 14 -0.435849 1 Li s 32 -0.283236 2 H s + 52 -0.283931 4 H s 6 0.268992 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.885895D-01 + MO Center= -5.6D-02, -1.3D+00, -1.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.632907 5 Li s 123 1.400570 7 Li s + 94 -1.373391 6 Li s 33 -1.342063 2 H s + 53 -1.258450 4 H s 115 1.024193 6 Li dyy + 69 0.963898 5 Li s 127 0.961015 7 Li s + 6 -0.880463 1 Li s 59 0.674074 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117410D+00 + MO Center= -9.7D-01, -9.7D-01, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.767007 7 Li dyz 137 -0.692496 7 Li dxz + 78 -0.589021 5 Li dxy 136 0.575700 7 Li dxy + 79 0.554276 5 Li dxz 140 -0.532966 7 Li dzz + 77 0.448677 5 Li dxx 81 -0.445676 5 Li dyz + 123 0.421843 7 Li s 143 0.373939 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.124138D+00 + MO Center= 8.4D-03, -1.0D+00, -7.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.368248 1 Li s 6 1.356264 1 Li s + 102 1.349414 6 Li s 94 -1.041775 6 Li s + 98 -0.760371 6 Li s 79 -0.675576 5 Li dxz + 137 -0.631309 7 Li dxz 10 0.611835 1 Li s + 78 0.590443 5 Li dxy 77 -0.584104 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.127618D+00 + MO Center= -1.4D+00, -9.4D-01, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.303475 2 H s 139 -1.157129 7 Li dyz + 73 -0.969602 5 Li s 137 -0.908561 7 Li dxz + 53 -0.850122 4 H s 79 0.763034 5 Li dxz + 131 0.717577 7 Li s 78 0.711747 5 Li dxy + 32 0.658375 2 H s 143 0.604284 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130580D+00 + MO Center= 1.8D-01, -9.4D-01, -1.4D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.343015 5 Li dxy 14 1.298666 1 Li s + 53 1.157409 4 H s 98 -1.108967 6 Li s + 94 -1.091022 6 Li s 139 -0.880920 7 Li dyz + 33 0.871416 2 H s 131 -0.798728 7 Li s + 52 0.700877 4 H s 84 0.652909 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.142025D+00 + MO Center= 6.1D-01, -1.4D+00, 6.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.613794 6 Li s 33 -1.425566 2 H s + 102 -1.343116 6 Li s 107 -1.303358 6 Li dxy + 53 -1.259330 4 H s 110 -1.178144 6 Li dyz + 6 0.917597 1 Li s 32 -0.870477 2 H s + 10 0.846574 1 Li s 73 0.830315 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.147274D+00 + MO Center= 1.7D-01, -1.3D+00, 3.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.671464 1 Li s 94 -3.497454 6 Li s + 123 -2.328857 7 Li s 65 -2.127390 5 Li s + 14 -1.765315 1 Li s 102 1.730390 6 Li s + 98 -1.639283 6 Li s 33 1.547133 2 H s + 115 1.406399 6 Li dyy 53 1.213804 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.151712D+00 + MO Center= -3.9D-01, -1.2D+00, -1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.486740 1 Li s 6 3.398218 1 Li s + 10 1.816631 1 Li s 73 1.482040 5 Li s + 131 1.399883 7 Li s 27 -1.126917 1 Li dyy + 94 1.116464 6 Li s 65 -0.861197 5 Li s + 26 -0.845751 1 Li dxz 85 0.785200 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.161754D+00 + MO Center= 1.3D-01, -1.1D+00, -4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.527275 5 Li s 123 -2.309315 7 Li s + 53 -1.797200 4 H s 33 1.703854 2 H s + 32 1.060795 2 H s 52 -1.004888 4 H s + 83 -0.974741 5 Li dxx 82 -0.947227 5 Li dzz + 86 -0.834941 5 Li dyy 146 0.815408 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.165951D+00 + MO Center= 3.6D-01, -1.3D+00, 4.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.817135 4 H s 33 2.742899 2 H s + 52 -2.051476 4 H s 32 1.891394 2 H s + 110 -1.197864 6 Li dyz 69 1.153855 5 Li s + 97 -1.088431 6 Li pz 127 -1.033539 7 Li s + 95 1.019199 6 Li px 107 1.013561 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.170951D+00 + MO Center= 4.2D-01, -1.3D+00, 1.4D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.034308 5 Li s 98 1.633992 6 Li s + 123 1.489766 7 Li s 53 -1.434524 4 H s + 33 -1.411260 2 H s 108 1.417323 6 Li dxz + 6 1.391354 1 Li s 114 -1.140156 6 Li dxz + 14 -0.967702 1 Li s 94 0.828490 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178011D+00 + MO Center= -2.5D-01, -1.1D+00, -2.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.446754 7 Li s 65 -1.094181 5 Li s + 73 1.091275 5 Li s 131 -1.065121 7 Li s + 144 -0.747206 7 Li dyy 127 0.725698 7 Li s + 110 0.721325 6 Li dyz 86 0.667365 5 Li dyy + 107 -0.649469 6 Li dxy 143 -0.642306 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.184256D+00 + MO Center= -5.8D-01, -1.1D+00, -3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.607750 1 Li s 98 -1.441724 6 Li s + 33 1.206753 2 H s 53 1.190549 4 H s + 94 -1.162830 6 Li s 136 -0.932399 7 Li dxy + 81 -0.837731 5 Li dyz 102 0.830458 6 Li s + 108 0.731752 6 Li dxz 95 0.696269 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.189230D+00 + MO Center= -6.8D-01, -1.0D+00, -4.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.874195 7 Li s 65 -1.675999 5 Li s + 73 1.405413 5 Li s 131 -1.390252 7 Li s + 127 1.175147 7 Li s 69 -1.087498 5 Li s + 32 -0.890627 2 H s 52 0.852335 4 H s + 136 0.797289 7 Li dxy 81 -0.769452 5 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.197398D+00 + MO Center= -9.2D-01, -1.5D+00, -1.0D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.580916 1 Li s 94 -2.340623 6 Li s + 27 -1.415324 1 Li dyy 53 -1.347456 4 H s + 10 1.301235 1 Li s 14 -1.280438 1 Li s + 33 -1.267011 2 H s 52 -1.181116 4 H s + 117 1.123420 6 Li dzz 112 1.089349 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.213029D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.960993 6 Li s 6 -3.118332 1 Li s + 115 -1.751303 6 Li dyy 10 -1.641319 1 Li s + 117 -1.533129 6 Li dzz 112 -1.523690 6 Li dxx + 27 1.299950 1 Li dyy 26 -1.228101 1 Li dxz + 65 -1.222943 5 Li s 98 1.226510 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.242349D+00 + MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.401436 5 Li s 19 1.252250 1 Li dxy + 123 -1.223941 7 Li s 22 -1.209433 1 Li dyz + 73 -1.039847 5 Li s 25 -1.021837 1 Li dxy + 28 1.001405 1 Li dyz 131 0.970712 7 Li s + 53 -0.814460 4 H s 9 0.790273 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.296738D+00 + MO Center= -9.1D-01, -1.5D+00, -8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.500015 7 Li s 73 -1.347589 5 Li s + 23 -0.838146 1 Li dzz 17 -0.826625 1 Li pz + 15 0.786058 1 Li px 32 0.767421 2 H s + 18 0.745674 1 Li dxx 22 -0.734544 1 Li dyz + 19 0.712752 1 Li dxy 52 -0.662376 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.315337D+00 + MO Center= -7.9D-01, -1.5D+00, -8.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.393613 1 Li s 123 3.219678 7 Li s + 65 3.180125 5 Li s 94 -2.611075 6 Li s + 6 -2.445797 1 Li s 73 -1.523101 5 Li s + 26 1.432507 1 Li dxz 131 -1.407209 7 Li s + 27 1.339981 1 Li dyy 20 -1.237990 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.339819D+00 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.551233 3 H s 148 -6.548958 8 H s + 49 2.879299 3 H pz 156 2.880382 8 H pz + 47 2.851076 3 H px 154 2.852257 8 H px + 102 -1.738260 6 Li s 14 1.415978 1 Li s + 149 -1.054126 8 H s 42 1.046264 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.400261D+00 + MO Center= -4.0D-01, -1.3D+00, -2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.156739 7 Li s 65 5.597257 5 Li s + 146 -2.280115 7 Li dzz 144 -2.206563 7 Li dyy + 83 -2.081738 5 Li dxx 86 -2.014199 5 Li dyy + 141 -2.013947 7 Li dxx 88 -1.824648 5 Li dzz + 98 -1.586926 6 Li s 135 -1.501235 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.442900D+00 + MO Center= 2.4D-03, -1.2D+00, -2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.368095 5 Li s 123 -9.558955 7 Li s + 83 -3.682866 5 Li dxx 88 -3.539584 5 Li dzz + 86 -3.488843 5 Li dyy 146 3.400803 7 Li dzz + 141 3.267893 7 Li dxx 144 3.209268 7 Li dyy + 82 -2.105688 5 Li dzz 135 1.927566 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.497142D+00 + MO Center= -4.6D-01, -1.2D+00, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.906593 7 Li s 65 11.160989 5 Li s + 94 8.967381 6 Li s 6 8.415479 1 Li s + 141 -4.434203 7 Li dxx 88 -4.168966 5 Li dzz + 144 -3.993835 7 Li dyy 146 -3.980035 7 Li dzz + 86 -3.760211 5 Li dyy 83 -3.728084 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.519938D+00 + MO Center= -4.1D-01, -1.1D+00, -3.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.652620 7 Li s 65 12.282990 5 Li s + 141 4.409912 7 Li dxx 88 -4.303736 5 Li dzz + 146 4.187778 7 Li dzz 83 -4.054106 5 Li dxx + 144 3.989981 7 Li dyy 86 -3.888208 5 Li dyy + 138 2.314499 7 Li dyy 80 -2.248393 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527330D+00 + MO Center= 4.5D-01, -1.3D+00, 2.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.087056 6 Li s 65 -8.391155 5 Li s + 123 -7.448903 7 Li s 6 6.359113 1 Li s + 112 -6.367356 6 Li dxx 117 -6.358007 6 Li dzz + 115 -5.775078 6 Li dyy 109 -3.379791 6 Li dyy + 90 -3.141764 6 Li s 88 2.937985 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.610435D+00 + MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.072457 1 Li s 94 -8.769916 6 Li s + 24 -7.580520 1 Li dxx 29 -7.567341 1 Li dzz + 27 -6.531916 1 Li dyy 21 -3.904236 1 Li dyy + 112 3.748218 6 Li dxx 117 3.712733 6 Li dzz + 2 -3.641933 1 Li s 18 -3.271586 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239782D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.184206 6 Li s 14 -1.513004 1 Li s + 41 -1.443421 3 H s 148 -1.397267 8 H s + 40 1.127379 3 H s 147 1.115692 8 H s + 42 1.019759 3 H s 149 1.011663 8 H s + 98 -0.639020 6 Li s 33 0.502604 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366456D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.721787 8 H s 41 3.702853 3 H s + 102 3.488587 6 Li s 14 -2.307732 1 Li s + 149 2.020965 8 H s 42 -1.996128 3 H s + 150 -1.478660 8 H s 43 1.429763 3 H s + 147 1.105504 8 H s 40 -1.092306 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.398440D+00 + MO Center= 4.8D-02, -1.5D+00, -1.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.958347 2 H s 52 3.958994 4 H s + 51 -2.122177 4 H s 31 -2.097932 2 H s + 50 1.186121 4 H s 30 1.172222 2 H s + 68 -0.974572 5 Li pz 124 -0.967027 7 Li px + 95 0.850217 6 Li px 112 -0.784881 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.426543D+00 + MO Center= 4.0D-02, -1.5D+00, 3.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.132222 2 H s 52 -4.045345 4 H s + 31 -2.106163 2 H s 51 2.078632 4 H s + 30 1.181238 2 H s 50 -1.167228 4 H s + 95 1.128171 6 Li px 97 -1.089360 6 Li pz + 124 -0.927076 7 Li px 68 0.917404 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233357D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.596940 6 Li s 41 0.553502 3 H s + 148 0.549828 8 H s 46 0.524833 3 H pz + 153 -0.524561 8 H pz 44 0.519679 3 H px + 151 -0.519448 8 H px 49 -0.390090 3 H pz + 156 0.390703 8 H pz 47 -0.386267 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.539980D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.899269 5 Li s 131 -0.893743 7 Li s + 44 0.592100 3 H px 151 0.594250 8 H px + 46 -0.586189 3 H pz 153 -0.588230 8 H pz + 15 -0.307379 1 Li px 17 0.307515 1 Li pz + 47 -0.285013 3 H px 154 -0.285659 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558158D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.079744 6 Li s 45 -0.839241 3 H py + 152 -0.833896 8 H py 33 -0.794266 2 H s + 53 -0.786741 4 H s 48 0.412165 3 H py + 155 0.409682 8 H py 94 0.302244 6 Li s + 99 -0.287168 6 Li px 101 -0.279118 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.705798D+00 + MO Center= -5.8D-03, -1.5D+00, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.888457 2 H py 55 -0.856182 4 H py + 52 0.633104 4 H s 32 -0.619668 2 H s + 38 -0.566866 2 H py 58 0.547871 4 H py + 131 0.339734 7 Li s 73 -0.324870 5 Li s + 33 -0.293435 2 H s 53 0.269302 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.736110D+00 + MO Center= 7.7D-02, -1.4D+00, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.896355 4 H py 35 0.865150 2 H py + 52 -0.819372 4 H s 32 -0.772758 2 H s + 33 -0.604566 2 H s 53 -0.604554 4 H s + 58 -0.594968 4 H py 38 -0.572703 2 H py + 14 0.459181 1 Li s 68 0.391183 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826041D+00 + MO Center= 9.5D-02, -1.5D+00, -1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.539723 1 Li s 54 -0.873207 4 H px + 36 -0.783032 2 H pz 57 0.657757 4 H px + 10 -0.650976 1 Li s 7 0.615662 1 Li px + 39 0.589626 2 H pz 9 0.546093 1 Li pz + 52 -0.525820 4 H s 102 0.493066 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.844270D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646826 3 H px 151 -0.644567 8 H px + 46 -0.640322 3 H pz 153 0.638074 8 H pz + 47 -0.469745 3 H px 154 0.468294 8 H px + 49 0.465023 3 H pz 156 -0.463577 8 H pz + 69 0.050295 5 Li s 73 0.049855 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.845031D+00 + MO Center= -7.7D-02, -1.5D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.935720 2 H pz 32 0.888064 2 H s + 54 -0.855592 4 H px 52 -0.828600 4 H s + 9 -0.723817 1 Li pz 39 -0.722227 2 H pz + 57 0.660914 4 H px 7 0.656326 1 Li px + 131 0.536478 7 Li s 73 -0.525221 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845748D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911208 8 H py 45 0.905418 3 H py + 155 0.663182 8 H py 48 -0.659436 3 H py + 98 0.255277 6 Li s 10 -0.202963 1 Li s + 6 -0.120252 1 Li s 14 0.072057 1 Li s + 94 0.070737 6 Li s 150 -0.067990 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.982255D+00 + MO Center= -2.9D-01, -1.5D+00, 2.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.304186 7 Li s 34 -1.007888 2 H px + 37 0.909034 2 H px 65 -0.902064 5 Li s + 56 0.788692 4 H pz 59 -0.713306 4 H pz + 144 -0.377994 7 Li dyy 73 0.354292 5 Li s + 95 0.338608 6 Li px 94 -0.322106 6 Li s + + Vector 151 Occ=0.000000D+00 E= 3.994627D+00 + MO Center= 3.5D-01, -1.5D+00, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.564456 6 Li s 65 -1.290278 5 Li s + 123 -1.059791 7 Li s 56 0.927899 4 H pz + 59 -0.845731 4 H pz 115 -0.727237 6 Li dyy + 34 0.675267 2 H px 37 -0.610260 2 H px + 112 -0.577532 6 Li dxx 6 0.572498 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.312879D+00 + MO Center= -6.2D-02, -1.2D+00, -2.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.047913 6 Li s 65 2.994870 5 Li s + 123 2.827584 7 Li s 6 -1.430234 1 Li s + 89 -0.935284 6 Li s 60 -0.892326 5 Li s + 118 -0.834872 7 Li s 86 -0.752482 5 Li dyy + 115 -0.740130 6 Li dyy 83 -0.735413 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.336007D+00 + MO Center= -7.1D-01, -9.5D-01, -5.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.387027 7 Li s 65 3.281514 5 Li s + 118 1.150295 7 Li s 60 -1.124028 5 Li s + 73 1.082619 5 Li s 131 -1.073213 7 Li s + 119 -0.902838 7 Li s 61 0.885409 5 Li s + 144 0.869501 7 Li dyy 146 0.868919 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.366703D+00 + MO Center= -7.1D-01, -1.4D+00, -7.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.210442 1 Li s 65 1.585974 5 Li s + 123 1.577770 7 Li s 1 -1.218094 1 Li s + 2 1.007627 1 Li s 102 -0.980104 6 Li s + 94 -0.827633 6 Li s 27 -0.806487 1 Li dyy + 29 -0.766761 1 Li dzz 24 -0.762717 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.426561D+00 + MO Center= 8.7D-02, -1.5D+00, 9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.871839 1 Li s 94 2.716771 6 Li s + 89 -1.160898 6 Li s 90 1.015839 6 Li s + 1 -0.916673 1 Li s 27 -0.759555 1 Li dyy + 24 -0.755168 1 Li dxx 29 -0.753459 1 Li dzz + 106 -0.721439 6 Li dxx 111 -0.718404 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.038863D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.645809 3 H s 148 -1.644147 8 H s + 102 -1.110481 6 Li s 49 0.946363 3 H pz + 156 0.946293 8 H pz 47 0.937110 3 H px + 154 0.937029 8 H px 46 -0.831299 3 H pz + 153 -0.831272 8 H pz 44 -0.823183 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781952D+00 + MO Center= -3.0D+00, -9.4D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586897 7 Li s 119 0.437375 7 Li s + 123 0.074083 7 Li s 131 -0.054095 7 Li s + 141 -0.035654 7 Li dxx 146 -0.033436 7 Li dzz + 144 -0.031942 7 Li dyy 33 0.031639 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781464D+00 + MO Center= 1.6D+00, -9.2D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586878 5 Li s 61 0.437420 5 Li s + 65 0.073115 5 Li s 73 -0.054535 5 Li s + 88 -0.035467 5 Li dzz 83 -0.033143 5 Li dxx + 86 -0.031726 5 Li dyy 53 0.030635 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771448D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587256 6 Li s 90 0.435006 6 Li s + 94 0.079230 6 Li s 112 -0.042614 6 Li dxx + 117 -0.042132 6 Li dzz 115 -0.036103 6 Li dyy + 102 -0.030911 6 Li s 33 0.027819 2 H s + 53 0.026172 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.752332D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587380 1 Li s 2 0.433307 1 Li s + 6 0.097853 1 Li s 24 -0.047303 1 Li dxx + 29 -0.047288 1 Li dzz 14 -0.046796 1 Li s + 27 -0.040435 1 Li dyy 10 0.028390 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.410799D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247278 3 H s 148 0.247173 8 H s + 42 0.187432 3 H s 149 0.186918 8 H s + 40 0.182100 3 H s 147 0.182041 8 H s + 102 0.079931 6 Li s 98 0.046386 6 Li s + 33 -0.030928 2 H s 14 -0.030446 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.907730D-01 + MO Center= 3.9D-02, -1.4D+00, -5.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.324990 4 H s 32 0.316941 2 H s + 6 0.170963 1 Li s 51 0.170939 4 H s + 94 0.166410 6 Li s 31 0.164933 2 H s + 50 0.117471 4 H s 30 0.113548 2 H s + 65 0.093855 5 Li s 98 0.091897 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.635506D-01 + MO Center= -2.4D-02, -1.4D+00, 1.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.359106 2 H s 52 -0.346799 4 H s + 31 0.189737 2 H s 51 -0.185206 4 H s + 123 0.134545 7 Li s 65 -0.133290 5 Li s + 30 0.126199 2 H s 50 -0.122974 4 H s + 61 0.056877 5 Li s 119 -0.056477 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.580977D-01 + MO Center= -4.4D-01, -6.9D-01, -1.3D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.505167 5 Li s 65 0.446197 5 Li s + 127 0.429534 7 Li s 123 0.381462 7 Li s + 102 -0.241603 6 Li s 53 -0.233686 4 H s + 33 -0.190991 2 H s 68 -0.191423 5 Li pz + 73 0.180464 5 Li s 124 -0.160853 7 Li px + + Vector 9 Occ=0.000000D+00 E=-1.550237D-01 + MO Center= -1.2D+00, -6.8D-01, -3.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.609663 7 Li s 73 0.586306 5 Li s + 127 -0.473330 7 Li s 123 -0.447010 7 Li s + 69 0.409114 5 Li s 65 0.383885 5 Li s + 33 0.263725 2 H s 53 -0.236112 4 H s + 15 -0.234075 1 Li px 17 0.231236 1 Li pz + + Vector 10 Occ=0.000000D+00 E=-1.463438D-01 + MO Center= 1.7D+00, -1.4D+00, 1.6D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.769968 6 Li s 102 0.392836 6 Li s + 14 -0.385067 1 Li s 94 0.284752 6 Li s + 10 -0.259087 1 Li s 6 -0.182905 1 Li s + 53 -0.137577 4 H s 95 0.137412 6 Li px + 33 -0.132686 2 H s 97 0.131475 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.275868D-01 + MO Center= -5.4D-01, -2.4D+00, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.805987 1 Li s 10 0.672858 1 Li s + 102 -0.322042 6 Li s 100 -0.226770 6 Li py + 33 -0.220644 2 H s 53 -0.220451 4 H s + 131 -0.202147 7 Li s 73 -0.198387 5 Li s + 98 0.163442 6 Li s 6 0.145879 1 Li s + + Vector 12 Occ=0.000000D+00 E=-1.209223D-01 + MO Center= -6.4D-01, -7.1D-01, -7.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.702436 1 Li s 10 0.556909 1 Li s + 73 -0.354226 5 Li s 131 -0.354469 7 Li s + 53 -0.228520 4 H s 33 -0.223630 2 H s + 100 0.224308 6 Li py 70 -0.174976 5 Li px + 6 0.173722 1 Li s 130 -0.165668 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.088819D-01 + MO Center= 5.1D-02, -9.7D-01, 4.4D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.671398 4 H s 33 0.652809 2 H s + 131 -0.557932 7 Li s 73 0.541948 5 Li s + 101 -0.416509 6 Li pz 99 0.406123 6 Li px + 17 0.287355 1 Li pz 15 -0.275418 1 Li px + 70 0.236779 5 Li px 130 -0.229630 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.031861D-01 + MO Center= -4.9D-01, -1.4D+00, -4.6D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.456632 5 Li py 129 -0.450548 7 Li py + 99 -0.192629 6 Li px 101 0.184352 6 Li pz + 70 -0.163250 5 Li px 125 -0.161189 7 Li py + 130 0.161086 7 Li pz 67 0.158825 5 Li py + 69 0.116461 5 Li s 103 -0.112105 6 Li px + + Vector 15 Occ=0.000000D+00 E=-9.234220D-02 + MO Center= 5.0D-01, -7.2D-01, 5.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.495140 6 Li s 14 -2.168968 1 Li s + 100 0.837224 6 Li py 43 -0.723304 3 H s + 150 0.638969 8 H s 12 -0.432546 1 Li py + 103 -0.399498 6 Li px 105 -0.384171 6 Li pz + 104 0.354631 6 Li py 17 -0.336902 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.799578D-02 + MO Center= 2.3D-02, -9.3D-01, 6.6D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.594053 6 Li s 33 -1.149866 2 H s + 53 -1.113239 4 H s 14 -0.802487 1 Li s + 72 0.521853 5 Li pz 128 0.515789 7 Li px + 69 0.503487 5 Li s 127 0.499918 7 Li s + 99 -0.458979 6 Li px 101 -0.426332 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.599162D-02 + MO Center= 3.9D-01, -1.2D+00, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.860551 5 Li s 131 -1.821028 7 Li s + 53 -1.330093 4 H s 33 1.308638 2 H s + 101 -0.839277 6 Li pz 99 0.810380 6 Li px + 70 -0.500095 5 Li px 17 0.486081 1 Li pz + 130 0.484750 7 Li pz 15 -0.472023 1 Li px + + Vector 18 Occ=0.000000D+00 E=-7.478733D-02 + MO Center= 3.0D-02, -8.9D-01, 4.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.872215 6 Li s 73 -2.469314 5 Li s + 131 -2.376680 7 Li s 14 1.190252 1 Li s + 150 0.814754 8 H s 12 -0.774682 1 Li py + 43 -0.760234 3 H s 76 -0.651925 5 Li pz + 103 -0.637116 6 Li px 132 -0.637887 7 Li px + + Vector 19 Occ=0.000000D+00 E=-6.889190D-02 + MO Center= -8.5D-01, -1.2D+00, -8.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.762634 1 Li s 131 -0.984553 7 Li s + 17 0.912920 1 Li pz 15 0.873075 1 Li px + 102 -0.852202 6 Li s 33 -0.829644 2 H s + 73 -0.785627 5 Li s 53 -0.767374 4 H s + 10 -0.717991 1 Li s 13 0.522922 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.746551D-02 + MO Center= 1.9D+00, 1.3D-02, 1.8D+00, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.855570 1 Li s 102 -8.843413 6 Li s + 15 1.270106 1 Li px 17 1.199683 1 Li pz + 150 -1.175296 8 H s 103 1.102159 6 Li px + 105 1.105731 6 Li pz 43 1.065030 3 H s + 33 -0.886799 2 H s 53 -0.861611 4 H s + + Vector 21 Occ=0.000000D+00 E=-6.264764D-02 + MO Center= -1.2D-01, 4.1D-01, -2.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.320843 6 Li s 73 -3.119465 5 Li s + 131 -2.904441 7 Li s 98 2.718560 6 Li s + 33 -1.706392 2 H s 53 -1.709521 4 H s + 43 -1.306612 3 H s 101 -0.931442 6 Li pz + 99 -0.917431 6 Li px 150 0.916848 8 H s + + Vector 22 Occ=0.000000D+00 E=-5.705205D-02 + MO Center= 6.7D-01, -3.1D-01, 5.9D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.196878 5 Li s 131 -5.123722 7 Li s + 105 1.805485 6 Li pz 103 -1.700174 6 Li px + 76 1.516319 5 Li pz 132 -1.509357 7 Li px + 101 1.331263 6 Li pz 99 -1.283768 6 Li px + 128 -0.840641 7 Li px 72 0.827313 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.340501D-02 + MO Center= -7.3D-02, -1.4D+00, 9.7D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.559148 6 Li s 14 -4.103966 1 Li s + 10 -1.904103 1 Li s 131 -1.895790 7 Li s + 103 -1.479261 6 Li px 73 -1.388272 5 Li s + 105 -1.331687 6 Li pz 98 0.679254 6 Li s + 150 0.681877 8 H s 99 -0.589365 6 Li px + + Vector 24 Occ=0.000000D+00 E=-5.138703D-02 + MO Center= 1.1D+00, -6.2D-01, 9.5D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.473289 6 Li s 14 12.312529 1 Li s + 98 -3.363250 6 Li s 103 2.733501 6 Li px + 10 2.680911 1 Li s 105 2.634606 6 Li pz + 15 2.118543 1 Li px 17 2.066498 1 Li pz + 43 1.589848 3 H s 150 -1.585688 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.838726D-02 + MO Center= -1.4D+00, -1.3D-01, -1.4D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.560451 5 Li s 131 -3.455274 7 Li s + 76 1.425415 5 Li pz 132 -1.372444 7 Li px + 69 1.202778 5 Li s 127 -1.207409 7 Li s + 103 -1.030533 6 Li px 105 0.987309 6 Li pz + 72 0.938280 5 Li pz 128 -0.933619 7 Li px + + Vector 26 Occ=0.000000D+00 E=-4.721203D-02 + MO Center= -1.9D+00, -2.0D+00, -2.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.615367 1 Li s 73 -3.148224 5 Li s + 10 3.030112 1 Li s 102 -2.989039 6 Li s + 131 -2.899991 7 Li s 16 1.157339 1 Li py + 74 1.152602 5 Li px 134 1.104992 7 Li pz + 17 1.051930 1 Li pz 33 -1.017558 2 H s + + Vector 27 Occ=0.000000D+00 E=-4.450216D-02 + MO Center= -6.2D-01, -2.2D+00, -5.0D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.556094 5 Li s 131 -6.439137 7 Li s + 105 1.764545 6 Li pz 103 -1.558268 6 Li px + 17 1.329169 1 Li pz 15 -1.158392 1 Li px + 75 -1.112558 5 Li py 133 1.061735 7 Li py + 69 0.985540 5 Li s 127 -0.987347 7 Li s + + Vector 28 Occ=0.000000D+00 E=-4.247582D-02 + MO Center= 3.1D-01, -1.2D+00, 4.0D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.732213 7 Li s 73 5.598539 5 Li s + 103 -2.077825 6 Li px 105 2.015724 6 Li pz + 132 -1.634266 7 Li px 76 1.606717 5 Li pz + 134 0.965731 7 Li pz 74 -0.903323 5 Li px + 133 -0.561906 7 Li py 75 0.555747 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.631157D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.478558 1 Li s 73 -11.523258 5 Li s + 131 -11.372494 7 Li s 102 8.523308 6 Li s + 16 3.603535 1 Li py 76 -2.710791 5 Li pz + 132 -2.617421 7 Li px 98 2.127793 6 Li s + 134 1.548699 7 Li pz 74 1.507266 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.573625D-02 + MO Center= 5.5D-01, -1.1D+00, 6.1D-01, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.141478 1 Li s 102 -14.617427 6 Li s + 73 -5.449804 5 Li s 131 -5.024926 7 Li s + 10 3.000255 1 Li s 103 2.795560 6 Li px + 15 2.755468 1 Li px 105 2.750755 6 Li pz + 17 2.531390 1 Li pz 104 2.373892 6 Li py + + Vector 31 Occ=0.000000D+00 E=-3.214837D-02 + MO Center= -2.7D-01, -1.7D+00, -3.0D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.367086 1 Li s 73 -11.180706 5 Li s + 131 -10.305156 7 Li s 102 -6.444387 6 Li s + 10 4.488131 1 Li s 15 3.802636 1 Li px + 17 3.382526 1 Li pz 98 -3.195204 6 Li s + 76 -2.746219 5 Li pz 132 -2.621149 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.020770D-02 + MO Center= -1.8D+00, -1.4D+00, -1.4D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.549158 1 Li s 131 -8.329931 7 Li s + 73 -5.461551 5 Li s 132 -3.254233 7 Li px + 17 3.139759 1 Li pz 76 -2.846172 5 Li pz + 15 1.973007 1 Li px 102 1.564872 6 Li s + 16 1.283110 1 Li py 98 -1.232030 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.657006D-02 + MO Center= -9.1D-01, -1.1D+00, -1.2D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 54.760702 5 Li s 131 -53.558294 7 Li s + 15 -23.361594 1 Li px 17 23.204928 1 Li pz + 74 -9.812998 5 Li px 134 9.703686 7 Li pz + 76 6.993235 5 Li pz 132 -6.601855 7 Li px + 75 -4.116075 5 Li py 133 4.028874 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.501204D-02 + MO Center= 9.8D-02, -1.8D+00, 4.5D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 22.213565 5 Li s 131 -18.316111 7 Li s + 15 -6.311067 1 Li px 14 -5.896328 1 Li s + 103 -5.783521 6 Li px 17 5.711520 1 Li pz + 105 5.055710 6 Li pz 76 3.891395 5 Li pz + 132 -3.321065 7 Li px 102 1.956123 6 Li s + + Vector 35 Occ=0.000000D+00 E=-2.483291D-02 + MO Center= 7.1D-01, -4.5D-01, 6.5D-01, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.295139 1 Li s 131 -16.869968 7 Li s + 73 -10.741653 5 Li s 102 -8.482787 6 Li s + 134 4.081341 7 Li pz 98 4.014885 6 Li s + 74 3.819737 5 Li px 105 2.943471 6 Li pz + 132 -2.945554 7 Li px 53 -2.671427 4 H s + + Vector 36 Occ=0.000000D+00 E=-2.360524D-02 + MO Center= -1.3D+00, -8.1D-01, -1.4D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 47.756436 6 Li s 14 -41.194249 1 Li s + 105 -7.792271 6 Li pz 17 -7.610526 1 Li pz + 103 -7.537739 6 Li px 15 -6.947192 1 Li px + 73 -4.831237 5 Li s 98 2.687052 6 Li s + 150 -2.340131 8 H s 43 2.316751 3 H s + + Vector 37 Occ=0.000000D+00 E=-2.210438D-02 + MO Center= -1.5D+00, -1.5D+00, -1.6D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 23.816954 5 Li s 131 -23.821642 7 Li s + 17 15.920223 1 Li pz 15 -15.370953 1 Li px + 74 -5.586338 5 Li px 134 5.604573 7 Li pz + 103 2.857177 6 Li px 53 -2.632827 4 H s + 105 -2.424725 6 Li pz 33 2.297556 2 H s + + Vector 38 Occ=0.000000D+00 E=-2.080029D-02 + MO Center= 1.1D+00, -8.7D-01, 1.1D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.983040 1 Li s 131 -17.675319 7 Li s + 73 -16.304845 5 Li s 102 11.034175 6 Li s + 98 -7.578448 6 Li s 10 4.792728 1 Li s + 134 4.245434 7 Li pz 74 3.939801 5 Li px + 16 3.881543 1 Li py 103 -3.181875 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.652041D-02 + MO Center= -5.8D-01, 2.1D-01, -7.6D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.137038 1 Li s 73 -19.427800 5 Li s + 131 -19.091697 7 Li s 102 14.224721 6 Li s + 10 -4.373781 1 Li s 74 4.207932 5 Li px + 134 4.165922 7 Li pz 76 -4.125143 5 Li pz + 132 -3.974587 7 Li px 16 3.952995 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.252799D-02 + MO Center= -1.5D-01, -3.3D-02, -7.7D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.276840 5 Li s 131 -14.341754 7 Li s + 17 6.286706 1 Li pz 15 -6.249914 1 Li px + 69 -5.921010 5 Li s 127 5.859626 7 Li s + 13 -4.336723 1 Li pz 11 4.274599 1 Li px + 134 3.551090 7 Li pz 74 -3.468696 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.149510D-02 + MO Center= -7.7D-01, -2.5D-01, -8.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.202230 1 Li s 131 -8.015804 7 Li s + 73 -7.840788 5 Li s 10 -6.007404 1 Li s + 102 5.096171 6 Li s 98 4.443376 6 Li s + 17 2.220751 1 Li pz 13 -2.151150 1 Li pz + 15 2.135587 1 Li px 11 -2.038455 1 Li px + + Vector 42 Occ=0.000000D+00 E=-2.988802D-03 + MO Center= -1.8D-01, -1.9D+00, -3.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.005675 1 Li s 102 -4.896436 6 Li s + 73 -1.025901 5 Li s 131 -1.010363 7 Li s + 103 0.945981 6 Li px 105 0.945597 6 Li pz + 15 0.891106 1 Li px 17 0.889487 1 Li pz + 16 -0.844765 1 Li py 100 0.847800 6 Li py + + Vector 43 Occ=0.000000D+00 E= 3.796093D-03 + MO Center= 1.1D+00, -1.7D-01, 9.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.033804 1 Li s 102 -26.036893 6 Li s + 103 4.600036 6 Li px 105 4.432963 6 Li pz + 69 3.662300 5 Li s 15 3.188814 1 Li px + 127 3.189483 7 Li s 53 -3.040834 4 H s + 98 2.969957 6 Li s 17 2.685074 1 Li pz + + Vector 44 Occ=0.000000D+00 E= 9.124733D-03 + MO Center= -7.0D-01, -6.2D-01, -1.3D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.842601 5 Li s 102 -7.764605 6 Li s + 131 -7.306809 7 Li s 14 7.002787 1 Li s + 17 5.867469 1 Li pz 53 2.886165 4 H s + 10 -2.850695 1 Li s 127 2.534820 7 Li s + 98 -2.207888 6 Li s 128 1.992057 7 Li px + + Vector 45 Occ=0.000000D+00 E= 9.699695D-03 + MO Center= -8.4D-01, -2.6D+00, 3.3D-03, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.741068 5 Li s 131 -25.220415 7 Li s + 15 -11.929038 1 Li px 17 11.123729 1 Li pz + 33 -6.598239 2 H s 53 6.030355 4 H s + 69 -5.307192 5 Li s 127 4.787712 7 Li s + 134 4.164933 7 Li pz 74 -4.104575 5 Li px + + Vector 46 Occ=0.000000D+00 E= 9.834235D-03 + MO Center= -1.2D+00, -2.8D+00, -1.3D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.982357 5 Li s 131 -8.843273 7 Li s + 15 -7.618933 1 Li px 17 7.007099 1 Li pz + 105 -2.575417 6 Li pz 14 -2.174340 1 Li s + 74 -2.118120 5 Li px 102 2.052027 6 Li s + 134 2.056691 7 Li pz 103 1.851512 6 Li px + + Vector 47 Occ=0.000000D+00 E= 1.451106D-02 + MO Center= -8.3D-01, -4.3D-02, -6.3D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.165859 7 Li s 73 14.019200 5 Li s + 17 4.765166 1 Li pz 15 -4.627996 1 Li px + 53 2.556407 4 H s 33 -2.541890 2 H s + 134 2.471976 7 Li pz 74 -2.383285 5 Li px + 69 -2.252444 5 Li s 76 2.143287 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.836221D-02 + MO Center= 6.2D-01, -1.4D+00, 6.4D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.625803 6 Li s 131 -20.325796 7 Li s + 73 -20.140217 5 Li s 14 19.180525 1 Li s + 98 -6.106260 6 Li s 76 -4.967668 5 Li pz + 132 -4.931300 7 Li px 103 -2.747820 6 Li px + 105 -2.749039 6 Li pz 134 2.730432 7 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.303985D-02 + MO Center= -8.3D-01, -9.0D-01, -7.3D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.178979 1 Li s 102 -35.475397 6 Li s + 98 7.270319 6 Li s 17 6.368442 1 Li pz + 15 6.334296 1 Li px 10 -6.201067 1 Li s + 103 6.146201 6 Li px 105 5.881684 6 Li pz + 73 -4.034342 5 Li s 131 -3.876269 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.722014D-02 + MO Center= -3.0D-01, -1.3D+00, -1.9D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.296713 6 Li s 73 -4.963578 5 Li s + 131 -4.986388 7 Li s 14 3.641099 1 Li s + 98 1.969670 6 Li s 100 1.741954 6 Li py + 128 -1.290561 7 Li px 129 -1.259816 7 Li py + 71 -1.253142 5 Li py 133 1.242576 7 Li py + + Vector 51 Occ=0.000000D+00 E= 3.081128D-02 + MO Center= -1.8D-01, -1.1D+00, -9.7D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.615398 7 Li s 73 12.473360 5 Li s + 105 3.453556 6 Li pz 103 -3.341906 6 Li px + 69 -3.064441 5 Li s 76 3.046701 5 Li pz + 132 -3.059321 7 Li px 127 3.013088 7 Li s + 17 2.639296 1 Li pz 15 -2.587677 1 Li px + + Vector 52 Occ=0.000000D+00 E= 3.231886D-02 + MO Center= -5.3D-01, -1.4D+00, -9.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.119337 5 Li s 131 -34.387642 7 Li s + 15 -15.416435 1 Li px 17 15.328535 1 Li pz + 53 -6.567287 4 H s 74 -6.188489 5 Li px + 134 5.871084 7 Li pz 33 5.709381 2 H s + 76 3.936713 5 Li pz 132 -3.631772 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.552957D-02 + MO Center= -7.4D-01, -2.4D+00, -4.0D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.447695 1 Li s 131 -12.607580 7 Li s + 102 -8.974019 6 Li s 73 -7.573685 5 Li s + 33 3.968002 2 H s 17 3.198226 1 Li pz + 98 -3.060458 6 Li s 53 2.955635 4 H s + 134 2.762025 7 Li pz 10 -2.515238 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.937621D-02 + MO Center= -1.4D+00, -8.3D-01, -1.3D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.911301 1 Li s 73 -13.991804 5 Li s + 131 -14.054761 7 Li s 10 -8.420461 1 Li s + 127 4.630370 7 Li s 69 4.475436 5 Li s + 134 3.395172 7 Li pz 74 3.328820 5 Li px + 33 -3.006657 2 H s 16 2.952631 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.383494D-02 + MO Center= -1.2D-01, -1.6D+00, -1.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -9.248379 6 Li s 33 8.451817 2 H s + 53 8.110682 4 H s 102 3.935526 6 Li s + 10 3.359137 1 Li s 99 2.547844 6 Li px + 101 2.490490 6 Li pz 131 -2.440658 7 Li s + 69 -2.329066 5 Li s 127 -2.318016 7 Li s + + Vector 56 Occ=0.000000D+00 E= 6.312337D-02 + MO Center= -1.7D-02, -9.3D-01, -1.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.732062 2 H s 53 -5.317176 4 H s + 69 4.638563 5 Li s 127 -4.460469 7 Li s + 73 -3.250382 5 Li s 131 2.533858 7 Li s + 72 1.742522 5 Li pz 128 -1.676249 7 Li px + 70 -1.470973 5 Li px 130 1.405692 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.347696D-02 + MO Center= -5.9D-01, -1.2D+00, -6.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.669639 4 H s 33 7.543741 2 H s + 10 -6.436953 1 Li s 14 3.679719 1 Li s + 11 -2.277274 1 Li px 13 -2.116745 1 Li pz + 73 -1.872880 5 Li s 94 -1.877082 6 Li s + 131 -1.781906 7 Li s 69 -1.728938 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.285594D-02 + MO Center= 8.8D-02, 1.2D+00, 2.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.152505 6 Li s 73 -6.933041 5 Li s + 14 -4.626389 1 Li s 53 4.337097 4 H s + 33 4.153803 2 H s 127 -3.699538 7 Li s + 150 -3.312006 8 H s 43 2.944547 3 H s + 103 -2.517363 6 Li px 105 -2.525204 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.362088D-02 + MO Center= -4.5D-01, -1.2D+00, -6.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 9.018462 7 Li s 73 -6.062419 5 Li s + 69 5.572810 5 Li s 102 -4.632211 6 Li s + 13 4.379553 1 Li pz 127 -4.165980 7 Li s + 15 4.029300 1 Li px 11 -3.608177 1 Li px + 17 -3.550624 1 Li pz 70 -2.072361 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.225602D-02 + MO Center= 2.0D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.803688 1 Li s 102 -10.165092 6 Li s + 98 -4.209704 6 Li s 43 -3.423348 3 H s + 150 3.357823 8 H s 10 3.263776 1 Li s + 42 1.812853 3 H s 149 -1.783404 8 H s + 17 1.655408 1 Li pz 15 1.606301 1 Li px + + Vector 61 Occ=0.000000D+00 E= 9.887642D-02 + MO Center= -3.8D-01, -1.1D+00, -3.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.976682 2 H s 53 -3.858789 4 H s + 69 1.271373 5 Li s 127 -1.186140 7 Li s + 73 -0.744538 5 Li s 87 -0.616533 5 Li dyz + 142 0.617137 7 Li dxy 95 0.577636 6 Li px + 72 0.551996 5 Li pz 131 0.537566 7 Li s + + Vector 62 Occ=0.000000D+00 E= 1.174100D-01 + MO Center= -7.4D-01, -1.2D+00, -7.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.190519 7 Li s 69 4.164858 5 Li s + 33 4.104382 2 H s 53 -3.659601 4 H s + 73 -3.252715 5 Li s 131 3.092801 7 Li s + 11 -2.565349 1 Li px 13 2.504052 1 Li pz + 15 1.431050 1 Li px 17 -1.432212 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.238838D-01 + MO Center= -1.1D-01, -1.4D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.333260 2 H s 10 4.262322 1 Li s + 53 -4.096155 4 H s 94 1.562396 6 Li s + 102 -1.415613 6 Li s 13 1.398808 1 Li pz + 11 1.155859 1 Li px 95 -1.061530 6 Li px + 131 0.979646 7 Li s 97 -0.968744 6 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.325513D-01 + MO Center= -4.6D-01, -1.2D+00, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.728552 2 H s 98 -1.727888 6 Li s + 53 1.473069 4 H s 102 -1.373843 6 Li s + 10 1.156538 1 Li s 127 -0.993578 7 Li s + 69 -0.933961 5 Li s 14 0.903717 1 Li s + 99 0.779156 6 Li px 101 0.750176 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.338486D-01 + MO Center= -3.1D-01, -1.2D+00, -1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.042162 4 H s 33 4.780731 2 H s + 11 1.671875 1 Li px 13 -1.555129 1 Li pz + 65 0.897528 5 Li s 97 -0.866609 6 Li pz + 123 -0.851746 7 Li s 95 0.795037 6 Li px + 86 0.748811 5 Li dyy 144 -0.744258 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.450518D-01 + MO Center= -6.4D-01, -1.0D+00, -6.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.570541 4 H s 33 3.287852 2 H s + 98 -3.021153 6 Li s 10 1.390145 1 Li s + 84 1.133536 5 Li dxy 145 1.134119 7 Li dyz + 69 -0.994428 5 Li s 94 -0.957747 6 Li s + 127 -0.920898 7 Li s 6 -0.732797 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.692357D-01 + MO Center= -3.8D-01, -1.0D+00, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.786140 6 Li s 14 -2.774082 1 Li s + 10 2.115228 1 Li s 98 -2.120117 6 Li s + 53 0.931457 4 H s 142 -0.871482 7 Li dxy + 33 0.860429 2 H s 87 -0.825477 5 Li dyz + 11 0.740712 1 Li px 13 0.725851 1 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.783124D-01 + MO Center= 1.5D-01, -1.3D+00, 7.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.582907 2 H s 53 -1.533250 4 H s + 52 -1.148493 4 H s 32 1.101770 2 H s + 87 -1.054225 5 Li dyz 73 -1.007009 5 Li s + 116 -0.982085 6 Li dyz 142 0.985974 7 Li dxy + 113 0.944455 6 Li dxy 131 0.921443 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.027903D-01 + MO Center= -8.9D-02, -1.2D+00, -8.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.559765 7 Li s 69 2.506930 5 Li s + 98 -2.157968 6 Li s 10 -2.146343 1 Li s + 72 1.067072 5 Li pz 128 1.070617 7 Li px + 85 -1.022461 5 Li dxz 143 -1.022684 7 Li dxz + 101 1.003992 6 Li pz 99 0.993802 6 Li px + + Vector 70 Occ=0.000000D+00 E= 2.205010D-01 + MO Center= -4.1D-01, -1.5D+00, -5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.433270 4 H s 33 8.930181 2 H s + 98 -6.404028 6 Li s 69 -2.624525 5 Li s + 127 -2.612616 7 Li s 6 -2.475233 1 Li s + 94 -2.444025 6 Li s 65 -1.899438 5 Li s + 102 1.764856 6 Li s 123 -1.708211 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.234857D-01 + MO Center= 4.8D-01, -1.4D+00, 4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 7.191491 6 Li s 53 -5.700135 4 H s + 14 -5.152373 1 Li s 33 -4.648435 2 H s + 131 3.636579 7 Li s 73 2.869140 5 Li s + 94 1.970900 6 Li s 102 -1.902381 6 Li s + 52 -1.855013 4 H s 101 -1.496721 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.273620D-01 + MO Center= -5.1D-01, -1.5D+00, -3.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.437193 2 H s 73 -4.409399 5 Li s + 131 3.751715 7 Li s 53 -3.378285 4 H s + 15 2.300410 1 Li px 17 -2.298048 1 Li pz + 32 1.609454 2 H s 9 -1.450259 1 Li pz + 95 1.338653 6 Li px 7 1.281206 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.411545D-01 + MO Center= -1.3D-01, -1.2D+00, -5.0D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.569293 2 H s 53 -3.991562 4 H s + 127 -3.383429 7 Li s 69 3.323520 5 Li s + 32 2.140017 2 H s 52 -1.964155 4 H s + 73 -1.581002 5 Li s 124 -1.416306 7 Li px + 123 -1.375369 7 Li s 68 1.324676 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.566777D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.037816 2 H s 52 -1.976248 4 H s + 33 1.709297 2 H s 53 -1.529348 4 H s + 24 1.365793 1 Li dxx 29 -1.348716 1 Li dzz + 95 0.834487 6 Li px 124 -0.788162 7 Li px + 68 0.776103 5 Li pz 25 -0.768359 1 Li dxy + + Vector 75 Occ=0.000000D+00 E= 2.583300D-01 + MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.917068 1 Li s 102 -3.711893 6 Li s + 25 1.515113 1 Li dxy 28 1.509726 1 Li dyz + 113 1.385433 6 Li dxy 116 1.367583 6 Li dyz + 33 -0.897279 2 H s 53 -0.900738 4 H s + 52 0.871146 4 H s 32 0.832295 2 H s + + Vector 76 Occ=0.000000D+00 E= 2.756787D-01 + MO Center= 3.8D-01, -1.2D+00, 1.4D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.256067 6 Li s 94 -5.453303 6 Li s + 14 -5.069960 1 Li s 52 4.364409 4 H s + 53 4.211798 4 H s 32 3.859720 2 H s + 97 3.820051 6 Li pz 95 3.740104 6 Li px + 33 3.709178 2 H s 65 -2.944662 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.910823D-01 + MO Center= -5.4D-02, -1.3D+00, -6.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.492835 1 Li s 102 -10.372149 6 Li s + 53 5.888686 4 H s 10 -5.039776 1 Li s + 52 4.598168 4 H s 131 -4.436960 7 Li s + 95 -4.388848 6 Li px 6 -3.938061 1 Li s + 7 -3.763590 1 Li px 9 -3.404961 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.933949D-01 + MO Center= -7.7D-01, -1.4D+00, -1.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.545523 1 Li s 33 7.995097 2 H s + 32 6.174536 2 H s 73 -6.013624 5 Li s + 102 -5.409311 6 Li s 53 -4.571927 4 H s + 97 -4.240827 6 Li pz 52 -3.832368 4 H s + 124 -3.358972 7 Li px 131 3.174230 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.158001D-01 + MO Center= -7.1D-01, -1.1D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.388782 5 Li s 131 -5.262891 7 Li s + 17 2.400069 1 Li pz 15 -2.377734 1 Li px + 127 2.296423 7 Li s 69 -2.283786 5 Li s + 13 -1.377367 1 Li pz 9 -1.363776 1 Li pz + 11 1.356915 1 Li px 7 1.338873 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.341127D-01 + MO Center= -7.6D-01, -8.8D-01, -6.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.932200 1 Li s 131 -6.954852 7 Li s + 73 -6.725583 5 Li s 10 -3.633415 1 Li s + 102 3.456548 6 Li s 123 2.872577 7 Li s + 65 2.717309 5 Li s 127 1.938743 7 Li s + 26 1.883681 1 Li dxz 69 1.711405 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.415478D-01 + MO Center= 2.4D-01, 2.1D+00, 2.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.823523 6 Li s 14 -4.796411 1 Li s + 33 3.021207 2 H s 53 2.805051 4 H s + 98 -2.794515 6 Li s 95 1.686040 6 Li px + 97 1.562323 6 Li pz 94 -1.483109 6 Li s + 42 1.342186 3 H s 149 1.261731 8 H s + + Vector 82 Occ=0.000000D+00 E= 3.555702D-01 + MO Center= -2.2D-01, -8.7D-01, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.178722 1 Li s 10 2.952811 1 Li s + 33 2.562934 2 H s 53 2.537965 4 H s + 73 2.227929 5 Li s 131 2.188115 7 Li s + 6 1.991434 1 Li s 69 -1.650880 5 Li s + 102 -1.618295 6 Li s 127 -1.602358 7 Li s + + Vector 83 Occ=0.000000D+00 E= 3.599984D-01 + MO Center= -3.1D-01, -8.6D-01, -2.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.863255 7 Li s 73 11.797603 5 Li s + 33 4.797134 2 H s 53 -4.696835 4 H s + 17 4.564051 1 Li pz 15 -4.462553 1 Li px + 32 2.427286 2 H s 52 -2.389430 4 H s + 123 2.181179 7 Li s 65 -2.126682 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.672788D-01 + MO Center= -4.8D-01, -4.3D-01, -2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.271181 1 Li s 102 -3.673524 6 Li s + 33 -2.925148 2 H s 53 -2.747919 4 H s + 73 -1.933487 5 Li s 131 -1.771761 7 Li s + 112 1.252427 6 Li dxx 69 1.238347 5 Li s + 117 1.198456 6 Li dzz 127 1.133641 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.684348D-01 + MO Center= -5.2D-01, -1.1D+00, -7.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.180646 5 Li py 125 -1.119347 7 Li py + 63 -0.893996 5 Li py 71 -0.860089 5 Li py + 121 0.837290 7 Li py 129 0.816778 7 Li py + 73 0.799872 5 Li s 131 -0.757791 7 Li s + 127 -0.620173 7 Li s 69 0.615133 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.750944D-01 + MO Center= -4.3D-01, -8.7D-01, -4.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.712984 1 Li s 73 -3.150551 5 Li s + 131 -2.926923 7 Li s 98 -2.576601 6 Li s + 94 -2.398758 6 Li s 53 1.780229 4 H s + 33 1.736452 2 H s 10 1.058523 1 Li s + 52 0.940778 4 H s 32 0.933616 2 H s + + Vector 87 Occ=0.000000D+00 E= 3.861437D-01 + MO Center= -6.1D-01, -1.1D+00, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.986662 6 Li s 131 -2.925107 7 Li s + 73 -2.777101 5 Li s 94 -2.283421 6 Li s + 53 -2.129643 4 H s 115 1.792048 6 Li dyy + 117 1.768512 6 Li dzz 112 1.655455 6 Li dxx + 33 -1.633979 2 H s 98 -1.569629 6 Li s + + Vector 88 Occ=0.000000D+00 E= 3.885563D-01 + MO Center= 3.1D-01, -1.2D+00, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.808742 2 H s 53 -2.774344 4 H s + 13 -0.941792 1 Li pz 66 -0.775769 5 Li px + 88 0.757029 5 Li dzz 102 -0.721215 6 Li s + 112 -0.716125 6 Li dxx 101 -0.675489 6 Li pz + 11 0.669017 1 Li px 51 -0.669513 4 H s + + Vector 89 Occ=0.000000D+00 E= 3.917092D-01 + MO Center= 6.0D-01, -1.2D+00, 5.9D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.556239 1 Li s 102 -1.495489 6 Li s + 96 1.444404 6 Li py 92 -1.087940 6 Li py + 100 -1.069339 6 Li py 33 -1.026066 2 H s + 98 0.772402 6 Li s 65 -0.752182 5 Li s + 123 -0.722503 7 Li s 8 -0.717564 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.116803D-01 + MO Center= -4.5D-01, -1.2D+00, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.639731 4 H s 53 2.346085 4 H s + 97 2.237427 6 Li pz 32 -2.036746 2 H s + 95 -1.844607 6 Li px 33 -1.788184 2 H s + 73 1.427656 5 Li s 66 1.372944 5 Li px + 126 -1.309970 7 Li pz 83 -1.030572 5 Li dxx + + Vector 91 Occ=0.000000D+00 E= 4.121978D-01 + MO Center= -7.8D-01, -1.4D+00, -7.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.682156 2 H s 33 1.610059 2 H s + 8 1.364945 1 Li py 95 1.175829 6 Li px + 12 -1.041162 1 Li py 4 -1.023350 1 Li py + 131 0.982854 7 Li s 14 -0.877031 1 Li s + 97 -0.851981 6 Li pz 94 -0.786290 6 Li s + + Vector 92 Occ=0.000000D+00 E= 4.201741D-01 + MO Center= -1.1D-01, -1.5D+00, -8.1D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.117117 1 Li dxz 95 3.043686 6 Li px + 33 2.950404 2 H s 97 2.692322 6 Li pz + 114 -2.538386 6 Li dxz 53 2.472155 4 H s + 7 2.339009 1 Li px 9 2.308748 1 Li pz + 112 -2.114341 6 Li dxx 117 -1.922159 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.552830D-01 + MO Center= -5.9D-01, -1.3D+00, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.817791 2 H s 53 5.477999 4 H s + 26 -3.860608 1 Li dxz 98 -3.386786 6 Li s + 32 3.238974 2 H s 52 3.123332 4 H s + 68 -3.044056 5 Li pz 124 -2.913741 7 Li px + 88 -2.477035 5 Li dzz 83 -2.421401 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.631668D-01 + MO Center= 6.6D-01, 4.1D+00, 6.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.301795 5 Li s 131 -2.262073 7 Li s + 15 -0.721379 1 Li px 17 0.714769 1 Li pz + 154 -0.409517 8 H px 47 -0.405624 3 H px + 156 0.405351 8 H pz 49 0.401414 3 H pz + 76 0.375130 5 Li pz 132 -0.365770 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.716368D-01 + MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.781677 4 H s 32 4.748714 2 H s + 9 -4.085027 1 Li pz 7 3.993543 1 Li px + 131 3.384498 7 Li s 73 -3.359117 5 Li s + 13 2.317316 1 Li pz 11 -2.288186 1 Li px + 127 -2.198238 7 Li s 69 2.139709 5 Li s + + Vector 96 Occ=0.000000D+00 E= 4.772522D-01 + MO Center= -4.9D-01, -7.6D-01, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.295086 6 Li s 32 -4.013777 2 H s + 52 -3.997533 4 H s 33 -3.917367 2 H s + 24 3.742518 1 Li dxx 29 3.724317 1 Li dzz + 53 -3.637290 4 H s 7 3.302311 1 Li px + 9 3.298407 1 Li pz 114 -2.197130 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.951940D-01 + MO Center= 4.3D-01, 3.0D+00, 4.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.776372 6 Li s 33 -2.435617 2 H s + 53 -2.435572 4 H s 102 -2.334649 6 Li s + 24 -1.845168 1 Li dxx 29 -1.833156 1 Li dzz + 95 -1.776688 6 Li px 97 -1.715487 6 Li pz + 7 -1.541989 1 Li px 9 -1.476161 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.070995D-01 + MO Center= -3.8D-01, -1.2D+00, 7.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.018947 7 Li s 7 -2.689477 1 Li px + 9 2.560150 1 Li pz 65 -2.559452 5 Li s + 141 -2.283292 7 Li dxx 146 -2.105330 7 Li dzz + 95 -2.087120 6 Li px 124 -2.035130 7 Li px + 88 1.956732 5 Li dzz 126 1.829305 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.136547D-01 + MO Center= 3.7D-01, -1.3D+00, 4.6D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.952874 4 H s 32 3.585837 2 H s + 117 -3.513891 6 Li dzz 97 3.398289 6 Li pz + 112 -3.252134 6 Li dxx 95 3.019309 6 Li px + 65 -2.473510 5 Li s 26 2.139225 1 Li dxz + 6 2.029686 1 Li s 123 -1.801815 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.338415D-01 + MO Center= 6.5D-01, 4.2D+00, 6.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.604213 6 Li s 14 -5.824149 1 Li s + 149 3.819430 8 H s 42 -3.754502 3 H s + 150 -3.292174 8 H s 43 3.151900 3 H s + 73 -1.420577 5 Li s 103 -1.297495 6 Li px + 105 -1.288335 6 Li pz 131 -1.247498 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.771809D-01 + MO Center= 2.5D-01, -1.6D+00, -3.1D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.722411 4 H s 32 -5.697569 2 H s + 65 -2.236071 5 Li s 97 2.133203 6 Li pz + 95 -1.983226 6 Li px 68 -1.927501 5 Li pz + 123 1.930884 7 Li s 124 1.543396 7 Li px + 51 -1.412698 4 H s 112 1.268962 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.860297D-01 + MO Center= -2.8D-01, -1.6D+00, 2.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.860066 2 H s 94 -4.191066 6 Li s + 52 4.047536 4 H s 6 -3.175554 1 Li s + 98 2.706763 6 Li s 102 -2.608531 6 Li s + 33 -2.268274 2 H s 53 -2.255251 4 H s + 24 2.092599 1 Li dxx 29 2.071363 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.861310D-01 + MO Center= -2.2D-02, -1.3D+00, 9.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.927684 2 H s 52 -2.758746 4 H s + 73 1.979626 5 Li s 131 -1.928542 7 Li s + 123 -1.245777 7 Li s 65 1.189094 5 Li s + 69 -1.186525 5 Li s 127 1.090348 7 Li s + 15 -0.886887 1 Li px 17 0.888205 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.164536D-01 + MO Center= 1.1D-01, -1.3D+00, -4.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.896172 4 H s 94 -2.741917 6 Li s + 32 2.506703 2 H s 14 -1.770991 1 Li s + 65 -1.252016 5 Li s 97 1.157998 6 Li pz + 68 -1.143193 5 Li pz 123 -1.126235 7 Li s + 124 -1.098687 7 Li px 95 1.058445 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.666337D-01 + MO Center= -3.2D-01, -1.5D+00, -4.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.557093 2 H s 52 -3.441623 4 H s + 7 1.987923 1 Li px 9 -1.902331 1 Li pz + 24 1.510145 1 Li dxx 29 -1.403908 1 Li dzz + 95 1.219504 6 Li px 97 -1.073076 6 Li pz + 33 1.027538 2 H s 53 -0.889517 4 H s + + Vector 106 Occ=0.000000D+00 E= 8.005524D-01 + MO Center= 8.6D-02, -1.3D+00, 1.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.130408 5 Li s 123 -0.988635 7 Li s + 117 -0.896924 6 Li dzz 112 0.851662 6 Li dxx + 37 -0.806937 2 H px 95 -0.785839 6 Li px + 59 0.746270 4 H pz 127 -0.711064 7 Li s + 97 0.642669 6 Li pz 69 0.632164 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.157398D-01 + MO Center= -1.9D-01, -1.3D+00, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.356630 1 Li s 32 -2.239985 2 H s + 52 -2.131368 4 H s 53 2.081218 4 H s + 102 1.990763 6 Li s 33 1.934117 2 H s + 98 -1.816283 6 Li s 9 1.250842 1 Li pz + 14 -1.138353 1 Li s 7 1.119278 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.264715D-01 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.430443 6 Li s 98 -0.830553 6 Li s + 148 -0.749361 8 H s 41 -0.739498 3 H s + 49 0.658519 3 H pz 73 -0.661759 5 Li s + 47 0.652807 3 H px 156 -0.652811 8 H pz + 154 -0.647149 8 H px 131 -0.638702 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.487664D-01 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852816 3 H px 154 -0.850415 8 H px + 49 -0.844226 3 H pz 156 0.841802 8 H pz + 69 -0.171617 5 Li s 127 0.171826 7 Li s + 73 -0.075103 5 Li s 17 -0.070870 1 Li pz + 15 0.070029 1 Li px 72 -0.063440 5 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.512787D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.194034 8 H py 48 1.185605 3 H py + 98 -0.934228 6 Li s 10 0.558261 1 Li s + 33 0.461323 2 H s 53 0.440852 4 H s + 14 -0.419650 1 Li s 32 -0.249135 2 H s + 52 -0.241962 4 H s 9 0.235029 1 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.731540D-01 + MO Center= -9.0D-02, -1.3D+00, -1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.889162 5 Li s 123 1.623554 7 Li s + 33 -1.465633 2 H s 53 -1.373870 4 H s + 94 -1.205647 6 Li s 69 1.071587 5 Li s + 127 1.063089 7 Li s 115 0.971261 6 Li dyy + 6 -0.743584 1 Li s 83 -0.685016 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.071910D+00 + MO Center= -1.4D+00, -9.3D-01, 6.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.076935 7 Li dyz 136 0.792012 7 Li dxy + 78 -0.776354 5 Li dxy 32 -0.729187 2 H s + 33 -0.598870 2 H s 52 0.587289 4 H s + 81 -0.583443 5 Li dyz 145 -0.481955 7 Li dyz + 140 -0.404270 7 Li dzz 142 -0.406198 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.078815D+00 + MO Center= -1.8D+00, -9.4D-01, 4.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.813907 7 Li dxz 138 -0.759917 7 Li dyy + 6 0.596622 1 Li s 140 0.586478 7 Li dzz + 73 0.575873 5 Li s 80 -0.464540 5 Li dyy + 139 0.459392 7 Li dyz 77 0.452232 5 Li dxx + 102 -0.425923 6 Li s 53 0.414845 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.079897D+00 + MO Center= -6.1D-01, -9.4D-01, -7.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.483893 1 Li s 139 -1.232429 7 Li dyz + 78 -1.076003 5 Li dxy 33 0.976945 2 H s + 53 0.717046 4 H s 98 -0.691215 6 Li s + 81 -0.676740 5 Li dyz 102 -0.663201 6 Li s + 52 0.628139 4 H s 6 -0.614874 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.081601D+00 + MO Center= 1.1D+00, -9.3D-01, -2.4D+00, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.105813 5 Li dxy 79 0.979332 5 Li dxz + 131 0.864951 7 Li s 53 -0.811716 4 H s + 80 -0.627516 5 Li dyy 84 -0.548954 5 Li dxy + 137 -0.542351 7 Li dxz 85 -0.513339 5 Li dxz + 14 -0.509262 1 Li s 13 -0.497273 1 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.110956D+00 + MO Center= -1.5D+00, -9.9D-01, 4.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.238693 2 H s 32 0.968931 2 H s + 136 -0.875770 7 Li dxy 135 -0.736664 7 Li dxx + 53 -0.667761 4 H s 144 -0.648031 7 Li dyy + 52 -0.639928 4 H s 95 0.641330 6 Li px + 65 -0.615693 5 Li s 123 0.556787 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.115391D+00 + MO Center= 4.4D-01, -9.9D-01, -1.5D+00, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.526909 4 H s 98 -1.130896 6 Li s + 52 0.998240 4 H s 81 -0.995557 5 Li dyz + 14 -0.788476 1 Li s 82 -0.709643 5 Li dzz + 87 0.673342 5 Li dyz 78 0.613288 5 Li dxy + 97 0.612439 6 Li pz 117 -0.594135 6 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.119187D+00 + MO Center= -3.1D-01, -1.1D+00, -3.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.879334 1 Li s 14 -3.273715 1 Li s + 123 -2.125200 7 Li s 10 2.082842 1 Li s + 65 -1.912742 5 Li s 98 -1.663730 6 Li s + 102 1.338500 6 Li s 94 -1.251814 6 Li s + 27 -1.169180 1 Li dyy 131 1.033538 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.125770D+00 + MO Center= -1.2D+00, -1.2D+00, 9.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.974449 2 H s 123 -2.897942 7 Li s + 94 -2.211501 6 Li s 32 2.137423 2 H s + 73 -1.761464 5 Li s 98 -1.710971 6 Li s + 95 1.219511 6 Li px 102 1.206734 6 Li s + 14 1.180744 1 Li s 10 -1.147951 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.127464D+00 + MO Center= 9.9D-01, -1.2D+00, -1.1D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.837534 4 H s 65 -3.497470 5 Li s + 52 2.265382 4 H s 94 -1.666484 6 Li s + 131 -1.612847 7 Li s 69 -1.318047 5 Li s + 97 1.312509 6 Li pz 98 -1.302201 6 Li s + 123 1.165184 7 Li s 81 -1.106934 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.145107D+00 + MO Center= 7.0D-01, -1.4D+00, 7.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.386657 6 Li dxy 110 1.227959 6 Li dyz + 14 -1.125099 1 Li s 102 1.024708 6 Li s + 113 -0.891177 6 Li dxy 116 -0.809323 6 Li dyz + 32 0.626782 2 H s 127 -0.560337 7 Li s + 94 -0.517633 6 Li s 6 0.495940 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.149683D+00 + MO Center= -7.1D-01, -1.0D+00, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.651206 7 Li s 73 1.612283 5 Li s + 127 0.976762 7 Li s 69 -0.970299 5 Li s + 9 -0.960244 1 Li pz 7 0.950816 1 Li px + 85 0.907106 5 Li dxz 143 -0.899200 7 Li dxz + 79 -0.780411 5 Li dxz 137 0.762288 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.157919D+00 + MO Center= -9.3D-01, -1.6D+00, -9.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319118 1 Li dxy 22 1.294688 1 Li dyz + 32 -0.986138 2 H s 33 -0.973550 2 H s + 52 -0.931578 4 H s 53 -0.799994 4 H s + 25 -0.761858 1 Li dxy 28 -0.740239 1 Li dyz + 124 0.517970 7 Li px 68 0.499679 5 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.161807D+00 + MO Center= 8.5D-01, -1.4D+00, 8.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.781142 4 H s 33 -1.603306 2 H s + 110 1.434890 6 Li dyz 52 1.299835 4 H s + 107 -1.242263 6 Li dxy 32 -1.112384 2 H s + 116 -0.793175 6 Li dyz 69 -0.718075 5 Li s + 113 0.688444 6 Li dxy 68 -0.651510 5 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.165974D+00 + MO Center= 2.2D-01, -1.5D+00, 2.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465644 1 Li s 94 2.326859 6 Li s + 108 1.537420 6 Li dxz 14 -1.391835 1 Li s + 114 -1.045542 6 Li dxz 112 -0.966229 6 Li dxx + 117 -0.963477 6 Li dzz 10 -0.881671 1 Li s + 115 -0.799882 6 Li dyy 21 -0.749312 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.193561D+00 + MO Center= -2.1D-01, -1.5D+00, -2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.018707 6 Li s 6 -5.107093 1 Li s + 14 2.534481 1 Li s 27 1.866131 1 Li dyy + 115 -1.822218 6 Li dyy 102 -1.804968 6 Li s + 10 -1.780063 1 Li s 98 1.461940 6 Li s + 117 -1.353079 6 Li dzz 112 -1.329240 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.208692D+00 + MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.365208 1 Li dxy 22 -1.355060 1 Li dyz + 65 1.298423 5 Li s 73 -1.273617 5 Li s + 131 1.232110 7 Li s 123 -1.212401 7 Li s + 25 -1.069135 1 Li dxy 28 1.067719 1 Li dyz + 53 -0.709155 4 H s 33 0.662857 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.265010D+00 + MO Center= -8.4D-01, -1.5D+00, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.172391 7 Li s 73 -1.053894 5 Li s + 32 0.940808 2 H s 23 -0.899091 1 Li dzz + 18 0.872545 1 Li dxx 52 -0.855227 4 H s + 53 0.726457 4 H s 17 -0.713280 1 Li pz + 33 -0.698814 2 H s 15 0.688092 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.290118D+00 + MO Center= -7.4D-01, -1.5D+00, -7.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.170042 5 Li s 123 4.167282 7 Li s + 94 -3.343771 6 Li s 14 3.233652 1 Li s + 26 1.625545 1 Li dxz 73 -1.566366 5 Li s + 131 -1.488535 7 Li s 20 -1.380692 1 Li dxz + 115 1.287886 6 Li dyy 117 1.225130 6 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.339672D+00 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.541570 3 H s 148 -6.538815 8 H s + 49 2.874484 3 H pz 156 2.876259 8 H pz + 47 2.846302 3 H px 154 2.848187 8 H px + 102 -1.688071 6 Li s 14 1.316715 1 Li s + 149 -1.052389 8 H s 42 1.044702 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.374976D+00 + MO Center= -3.6D-01, -1.3D+00, -2.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.078126 7 Li s 65 5.518350 5 Li s + 146 -2.276632 7 Li dzz 144 -2.200584 7 Li dyy + 83 -2.078528 5 Li dxx 141 -2.052684 7 Li dxx + 86 -2.010042 5 Li dyy 88 -1.858205 5 Li dzz + 98 -1.782303 6 Li s 135 -1.456365 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.413390D+00 + MO Center= -1.3D-01, -1.1D+00, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.371912 5 Li s 123 -11.581464 7 Li s + 83 -4.334970 5 Li dxx 88 -4.285273 5 Li dzz + 86 -4.147603 5 Li dyy 146 4.060301 7 Li dzz + 141 4.008479 7 Li dxx 144 3.872703 7 Li dyy + 82 -2.343052 5 Li dzz 61 -2.198908 5 Li s + + Vector 133 Occ=0.000000D+00 E= 1.459011D+00 + MO Center= -7.0D-01, -1.0D+00, -4.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.112374 7 Li s 65 13.132355 5 Li s + 141 -5.213127 7 Li dxx 88 -4.876953 5 Li dzz + 146 -4.738939 7 Li dzz 144 -4.683649 7 Li dyy + 6 4.401642 1 Li s 83 -4.410761 5 Li dxx + 86 -4.376164 5 Li dyy 33 2.798686 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.480710D+00 + MO Center= -9.1D-02, -1.2D+00, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.046223 5 Li s 123 -10.500774 7 Li s + 88 -3.889892 5 Li dzz 141 3.667567 7 Li dxx + 83 -3.592120 5 Li dxx 86 -3.495868 5 Li dyy + 146 3.412346 7 Li dzz 144 3.313837 7 Li dyy + 80 -1.984299 5 Li dyy 77 -1.966484 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.515619D+00 + MO Center= 3.7D-01, -1.5D+00, 3.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.961687 6 Li s 6 11.805441 1 Li s + 112 -6.739880 6 Li dxx 117 -6.711374 6 Li dzz + 115 -6.204154 6 Li dyy 29 -4.077735 1 Li dzz + 24 -4.045766 1 Li dxx 27 -3.844772 1 Li dyy + 65 -3.538689 5 Li s 123 -3.509255 7 Li s + + Vector 136 Occ=0.000000D+00 E= 1.576051D+00 + MO Center= -4.5D-01, -1.6D+00, -4.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.255346 1 Li s 94 -11.455831 6 Li s + 24 -7.281193 1 Li dxx 29 -7.266111 1 Li dzz + 27 -6.331526 1 Li dyy 112 4.689562 6 Li dxx + 117 4.651603 6 Li dzz 115 3.922257 6 Li dyy + 21 -3.694621 1 Li dyy 2 -3.501384 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239900D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.180382 6 Li s 14 -1.516347 1 Li s + 41 -1.440548 3 H s 148 -1.399886 8 H s + 40 1.126716 3 H s 147 1.116288 8 H s + 42 1.018734 3 H s 149 1.012130 8 H s + 98 -0.635621 6 Li s 33 0.496642 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366733D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.703231 3 H s 148 -3.720128 8 H s + 102 3.498431 6 Li s 14 -2.314533 1 Li s + 149 2.021482 8 H s 42 -1.998443 3 H s + 150 -1.480495 8 H s 43 1.432526 3 H s + 147 1.104832 8 H s 40 -1.092921 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.387973D+00 + MO Center= 6.4D-02, -1.5D+00, -2.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.980807 4 H s 32 3.922827 2 H s + 51 -2.135945 4 H s 31 -2.081711 2 H s + 50 1.195623 4 H s 30 1.164772 2 H s + 68 -0.978537 5 Li pz 124 -0.958081 7 Li px + 95 0.844703 6 Li px 97 0.789233 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.415959D+00 + MO Center= 2.5D-02, -1.5D+00, 4.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.159607 2 H s 52 -4.016200 4 H s + 31 -2.120376 2 H s 51 2.063162 4 H s + 30 1.190585 2 H s 50 -1.160021 4 H s + 95 1.135671 6 Li px 97 -1.084363 6 Li pz + 124 -0.934194 7 Li px 68 0.910606 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233397D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.595507 6 Li s 41 0.553525 3 H s + 148 0.549840 8 H s 46 0.524737 3 H pz + 153 -0.524656 8 H pz 44 0.519584 3 H px + 151 -0.519542 8 H px 49 -0.390010 3 H pz + 156 0.390780 8 H pz 47 -0.386188 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540254D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.902299 5 Li s 131 -0.896793 7 Li s + 44 0.592560 3 H px 151 0.593785 8 H px + 46 -0.586644 3 H pz 153 -0.587770 8 H pz + 15 -0.308358 1 Li px 17 0.308497 1 Li pz + 47 -0.285342 3 H px 154 -0.285310 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558362D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.078927 6 Li s 45 -0.839913 3 H py + 152 -0.833122 8 H py 33 -0.793185 2 H s + 53 -0.785641 4 H s 48 0.412621 3 H py + 155 0.409093 8 H py 94 0.299588 6 Li s + 99 -0.287046 6 Li px 101 -0.278992 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.703017D+00 + MO Center= 1.1D-02, -1.5D+00, 3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882240 2 H py 55 -0.863969 4 H py + 52 0.645553 4 H s 32 -0.620203 2 H s + 38 -0.562301 2 H py 58 0.552679 4 H py + 131 0.334982 7 Li s 73 -0.318648 5 Li s + 33 -0.283357 2 H s 53 0.268747 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.733043D+00 + MO Center= 6.0D-02, -1.4D+00, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.890850 4 H py 35 0.873017 2 H py + 52 -0.819959 4 H s 32 -0.784351 2 H s + 33 -0.597657 2 H s 53 -0.592832 4 H s + 58 -0.590921 4 H py 38 -0.577103 2 H py + 14 0.449713 1 Li s 6 0.407235 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819058D+00 + MO Center= 9.6D-02, -1.5D+00, -1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.517533 1 Li s 54 -0.871192 4 H px + 36 -0.781197 2 H pz 57 0.654976 4 H px + 10 -0.648665 1 Li s 7 0.616896 1 Li px + 39 0.587042 2 H pz 9 0.547889 1 Li pz + 52 -0.530766 4 H s 102 0.495509 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839001D+00 + MO Center= -7.6D-02, -1.5D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.932710 2 H pz 32 0.892585 2 H s + 54 -0.854183 4 H px 52 -0.833413 4 H s + 9 -0.718832 1 Li pz 39 -0.718502 2 H pz + 57 0.658736 4 H px 7 0.651808 1 Li px + 131 0.547578 7 Li s 73 -0.535474 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.844341D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646441 3 H px 151 -0.645009 8 H px + 46 -0.639939 3 H pz 153 0.638510 8 H pz + 47 -0.469566 3 H px 154 0.468502 8 H px + 49 0.464846 3 H pz 156 -0.463780 8 H pz + 69 0.053599 5 Li s 127 -0.050949 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845804D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911961 8 H py 45 0.905003 3 H py + 155 0.663563 8 H py 48 -0.659277 3 H py + 98 0.255936 6 Li s 10 -0.206660 1 Li s + 6 -0.110187 1 Li s 14 0.070346 1 Li s + 94 0.068621 6 Li s 150 -0.068390 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.978222D+00 + MO Center= -1.7D-01, -1.5D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.232036 7 Li s 34 -0.963526 2 H px + 65 -0.966048 5 Li s 37 0.867227 2 H px + 56 0.840855 4 H pz 59 -0.759516 4 H pz + 144 -0.354880 7 Li dyy 73 0.347418 5 Li s + 131 -0.324573 7 Li s 95 0.316558 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.990678D+00 + MO Center= 2.3D-01, -1.5D+00, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.576996 6 Li s 65 -1.227950 5 Li s + 123 -1.133424 7 Li s 56 0.877726 4 H pz + 59 -0.798539 4 H pz 34 0.730861 2 H px + 115 -0.733078 6 Li dyy 37 -0.658833 2 H px + 6 0.589526 1 Li s 112 -0.574144 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.298622D+00 + MO Center= -1.4D-01, -1.1D+00, -3.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.036989 5 Li s 94 2.885736 6 Li s + 123 2.867068 7 Li s 6 -1.256306 1 Li s + 60 -0.953430 5 Li s 118 -0.893040 7 Li s + 89 -0.852346 6 Li s 86 -0.760634 5 Li dyy + 83 -0.739745 5 Li dxx 61 0.727862 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317703D+00 + MO Center= -7.2D-01, -9.5D-01, -5.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.293842 7 Li s 65 3.171291 5 Li s + 118 1.157402 7 Li s 60 -1.122986 5 Li s + 73 1.081694 5 Li s 131 -1.075334 7 Li s + 119 -0.921875 7 Li s 61 0.897194 5 Li s + 144 0.843070 7 Li dyy 146 0.837920 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.354787D+00 + MO Center= -6.9D-01, -1.4D+00, -6.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.278979 1 Li s 65 1.330195 5 Li s + 123 1.303467 7 Li s 1 -1.268955 1 Li s + 2 1.057747 1 Li s 94 -0.986720 6 Li s + 102 -0.969910 6 Li s 27 -0.822796 1 Li dyy + 14 0.775577 1 Li s 29 -0.771507 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.419244D+00 + MO Center= 1.6D-01, -1.5D+00, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.825528 6 Li s 6 2.718548 1 Li s + 89 -1.201646 6 Li s 90 1.050168 6 Li s + 1 -0.880312 1 Li s 106 -0.745445 6 Li dxx + 111 -0.742244 6 Li dzz 27 -0.719259 1 Li dyy + 24 -0.711643 1 Li dxx 29 -0.710009 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039804D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.645687 3 H s 148 -1.644421 8 H s + 102 -1.111491 6 Li s 49 0.946390 3 H pz + 156 0.946283 8 H pz 47 0.937136 3 H px + 154 0.937019 8 H px 46 -0.831320 3 H pz + 153 -0.831225 8 H pz 44 -0.823203 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.758 0.909 0.717 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.902 0.755 0.886 0.964 0.967 0.929 0.879 0.750 0.604 0.765 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 22 23 26 28 24 28 30 29 + overlap 0.604 0.695 0.673 0.561 0.682 0.659 0.789 0.633 0.731 0.664 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.697 0.856 0.700 0.671 0.607 0.790 0.856 0.789 0.932 0.980 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 45 44 46 49 47 48 50 + overlap 0.901 0.692 0.749 0.668 0.698 0.792 0.674 0.827 0.659 0.976 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.864 0.902 0.826 0.771 0.945 0.823 0.897 0.940 0.900 0.958 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.967 0.971 0.960 0.977 0.985 0.984 0.986 0.992 0.984 0.935 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.945 0.949 0.973 0.921 0.976 0.983 0.890 0.887 0.991 0.764 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 87 88 84 89 85 92 + overlap 0.885 0.787 0.645 0.930 0.675 0.801 0.586 0.660 0.773 0.600 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 90 91 94 93 95 96 97 98 99 100 + overlap 0.600 0.758 0.997 0.936 0.998 0.989 0.995 0.998 0.990 0.996 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.997 0.999 1.000 0.998 0.997 0.997 0.998 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 115 114 121 118 118 120 124 + overlap 0.996 0.914 0.695 0.734 0.698 0.786 0.596 0.528 0.687 0.754 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.727 0.602 0.583 0.761 0.847 0.811 0.952 0.958 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.982 0.918 0.980 0.912 0.987 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.998 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.49958279 y = -1.71346538 z = -0.49571289 + + moments of inertia (a.u.) + ------------------ + 577.413190625120 -31.878949721114 208.316831475988 + -31.878949721114 711.233237439382 -31.508584435953 + 208.316831475988 -31.508584435953 572.374623785098 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.482400 4.435858 1.352947 -5.306405 + 1 0 1 0 -2.179668 8.524004 6.710955 -17.414627 + 1 0 0 1 0.407972 4.283590 1.384151 -5.259769 + + 2 2 0 0 3.161087 -92.421042 -65.978692 161.560822 + 2 1 1 0 -0.493832 -21.719437 -15.927685 37.153290 + 2 1 0 1 -16.747755 36.795873 34.819152 -88.362780 + 2 0 2 0 -10.917150 -119.426111 -109.819272 218.328233 + 2 0 1 1 -0.519538 -21.672776 -16.326123 37.479361 + 2 0 0 2 3.965062 -92.948845 -67.147873 164.061780 + + Line search: + step= 1.00 grad=-9.2D-05 hess= 3.5D-05 energy= -29.708450 mode=downhill + new step= 1.34 predicted energy= -29.708454 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.09936584 -1.62061293 -1.08778416 + 2 h 1.0000 -1.05730639 -1.46599654 1.13142050 + 3 h 1.0000 0.39547737 4.33174715 0.41613578 + 4 h 1.0000 1.12960904 -1.47824045 -1.12207331 + 5 li 3.0000 1.64919251 -0.94243401 -3.00996818 + 6 li 3.0000 1.02166045 -1.47795139 0.99408483 + 7 li 3.0000 -2.99882159 -0.95382174 1.69541179 + 8 h 1.0000 0.98430094 4.31750202 1.01173223 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6900645996 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.3477779651 -17.5356141239 -5.2677094006 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 203.2 + Time prior to 1st pass: 203.2 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7084492409 -4.54D+01 1.01D-04 3.16D-06 203.5 + 4.80D-05 3.05D-06 + d= 0,ls=0.0,diis 2 -29.7084468537 2.39D-06 2.27D-04 2.43D-06 203.7 + 1.71D-05 7.55D-07 + d= 0,ls=0.0,diis 3 -29.7084001694 4.67D-05 1.78D-04 1.72D-05 203.9 + 1.15D-05 5.34D-06 + d= 0,ls=0.0,diis 4 -29.7084534833 -5.33D-05 1.86D-05 1.04D-07 204.1 + 3.94D-06 5.69D-08 + d= 0,ls=0.0,diis 5 -29.7084536541 -1.71D-07 5.53D-06 2.54D-08 204.3 + 1.21D-06 1.10D-08 + + + Total DFT energy = -29.708453654086 + One electron energy = -70.182757351248 + Coulomb energy = 30.614210476828 + Exchange-Corr. energy = -5.829971379261 + Nuclear repulsion energy = 15.690064599594 + + Numeric. integr. density = 14.999999673604 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782386D+00 + MO Center= -3.0D+00, -9.5D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587461 7 Li s 119 0.435273 7 Li s + 123 0.092613 7 Li s 131 -0.061065 7 Li s + 141 -0.040359 7 Li dxx 146 -0.038237 7 Li dzz + 144 -0.036535 7 Li dyy 33 0.030940 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781631D+00 + MO Center= 1.6D+00, -9.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587388 5 Li s 61 0.435308 5 Li s + 65 0.091617 5 Li s 73 -0.062010 5 Li s + 88 -0.040352 5 Li dzz 83 -0.038088 5 Li dxx + 86 -0.036469 5 Li dyy 53 0.030119 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771710D+00 + MO Center= 1.0D+00, -1.5D+00, 9.9D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587363 6 Li s 90 0.434934 6 Li s + 94 0.078257 6 Li s 112 -0.042228 6 Li dxx + 117 -0.041528 6 Li dzz 115 -0.035581 6 Li dyy + 102 -0.033262 6 Li s 33 0.027028 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.752531D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588196 1 Li s 2 0.430103 1 Li s + 6 0.116538 1 Li s 24 -0.052035 1 Li dxx + 29 -0.051936 1 Li dzz 27 -0.045211 1 Li dyy + 14 -0.043536 1 Li s 10 0.025395 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.408380D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246814 3 H s 148 0.246977 8 H s + 42 0.190869 3 H s 149 0.186038 8 H s + 40 0.182248 3 H s 147 0.182188 8 H s + 102 0.069724 6 Li s 98 0.043458 6 Li s + 10 -0.034419 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.930368D-01 + MO Center= 1.2D-02, -1.4D+00, -9.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.288217 4 H s 32 0.281877 2 H s + 94 0.238250 6 Li s 6 0.195593 1 Li s + 51 0.171506 4 H s 31 0.165015 2 H s + 50 0.115903 4 H s 30 0.111639 2 H s + 65 0.106040 5 Li s 102 -0.103712 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.656152D-01 + MO Center= -7.1D-02, -1.4D+00, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.333195 2 H s 52 -0.320617 4 H s + 31 0.189743 2 H s 51 -0.184267 4 H s + 65 -0.145835 5 Li s 123 0.146121 7 Li s + 30 0.124439 2 H s 50 -0.120798 4 H s + 73 0.090428 5 Li s 131 -0.089619 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.607287D-01 + MO Center= -1.6D+00, -1.0D+00, -1.4D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.284188 1 Li s 102 -0.255661 6 Li s + 123 0.239545 7 Li s 65 0.228761 5 Li s + 6 0.212268 1 Li s 127 0.211666 7 Li s + 69 0.210245 5 Li s 98 -0.196649 6 Li s + 94 -0.141093 6 Li s 7 -0.139932 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.469389D-01 + MO Center= -1.2D+00, -7.6D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.413868 5 Li s 131 -0.410078 7 Li s + 65 0.323110 5 Li s 123 -0.321034 7 Li s + 69 0.290619 5 Li s 127 -0.279770 7 Li s + 68 -0.179204 5 Li pz 124 0.179352 7 Li px + 53 -0.162733 4 H s 33 0.158802 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.335168D-01 + MO Center= 4.1D-01, -8.9D-01, 3.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849369 1 Li s 102 -0.654339 6 Li s + 10 0.395812 1 Li s 98 -0.385914 6 Li s + 69 -0.360958 5 Li s 127 -0.348320 7 Li s + 6 0.269784 1 Li s 94 -0.220196 6 Li s + 73 -0.191738 5 Li s 131 -0.191955 7 Li s + + Vector 11 Occ=0.000000D+00 E=-1.213596D-01 + MO Center= -2.4D-01, -2.3D+00, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.548683 6 Li s 98 0.459419 6 Li s + 131 -0.354869 7 Li s 73 -0.332264 5 Li s + 14 0.315043 1 Li s 100 -0.216566 6 Li py + 71 -0.144841 5 Li py 129 -0.139393 7 Li py + 125 -0.137506 7 Li py 67 -0.133054 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.177522D-01 + MO Center= 4.5D-01, -8.9D-01, 4.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.449010 6 Li s 131 -0.714974 7 Li s + 73 -0.615808 5 Li s 98 0.315430 6 Li s + 10 0.294830 1 Li s 99 0.249386 6 Li px + 53 -0.246197 4 H s 94 0.243741 6 Li s + 101 0.228219 6 Li pz 33 -0.226617 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.137373D-01 + MO Center= 2.7D-01, -9.5D-01, 2.5D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.794470 5 Li s 131 -1.736545 7 Li s + 17 0.704378 1 Li pz 15 -0.687027 1 Li px + 33 0.413485 2 H s 53 -0.410521 4 H s + 101 -0.336341 6 Li pz 70 0.315297 5 Li px + 99 0.312597 6 Li px 130 -0.300618 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.821289D-02 + MO Center= -7.1D-01, -1.5D+00, -6.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.397102 5 Li py 129 -0.391645 7 Li py + 131 -0.365749 7 Li s 73 0.357837 5 Li s + 17 0.215568 1 Li pz 15 -0.210882 1 Li px + 125 -0.199142 7 Li py 67 0.187934 5 Li py + 75 0.180046 5 Li py 133 -0.179427 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.846795D-02 + MO Center= 7.0D-01, -1.0D+00, 7.0D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.132404 1 Li s 102 -2.270877 6 Li s + 100 -0.759068 6 Li py 104 -0.620681 6 Li py + 43 0.521512 3 H s 150 -0.508826 8 H s + 17 0.488217 1 Li pz 131 -0.472616 7 Li s + 15 0.463513 1 Li px 73 -0.411707 5 Li s + + Vector 16 Occ=0.000000D+00 E=-8.306449D-02 + MO Center= 2.7D-01, -1.1D+00, 2.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.122504 7 Li s 73 1.116150 5 Li s + 102 -0.773659 6 Li s 33 -0.691132 2 H s + 53 -0.687141 4 H s 14 -0.544473 1 Li s + 72 0.450772 5 Li pz 128 0.438493 7 Li px + 76 0.414449 5 Li pz 132 0.410552 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.764748D-02 + MO Center= 5.5D-01, -1.2D+00, 8.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.705433 2 H s 53 -1.603754 4 H s + 73 -1.146458 5 Li s 131 0.879089 7 Li s + 101 -0.770107 6 Li pz 14 0.759405 1 Li s + 15 0.691199 1 Li px 99 0.679532 6 Li px + 103 0.565870 6 Li px 105 -0.524833 6 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.711560D-02 + MO Center= -5.0D-01, -3.1D-01, -8.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.314437 1 Li s 102 -1.099467 6 Li s + 131 -0.849229 7 Li s 69 -0.838290 5 Li s + 17 0.787573 1 Li pz 53 0.694945 4 H s + 127 -0.682097 7 Li s 10 -0.601129 1 Li s + 12 -0.592311 1 Li py 15 0.549624 1 Li px + + Vector 19 Occ=0.000000D+00 E=-7.171612D-02 + MO Center= -6.9D-01, -8.5D-01, -7.5D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.728440 6 Li s 14 -3.938500 1 Li s + 131 -2.094588 7 Li s 73 -2.024633 5 Li s + 103 -1.103347 6 Li px 105 -1.108258 6 Li pz + 150 0.733074 8 H s 98 -0.671722 6 Li s + 43 -0.650541 3 H s 15 -0.448888 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.071388D-02 + MO Center= -7.6D-01, -2.0D+00, -9.1D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.679576 1 Li s 73 -3.119398 5 Li s + 131 -2.940902 7 Li s 33 -1.474506 2 H s + 53 -1.421446 4 H s 98 1.263135 6 Li s + 10 -0.892535 1 Li s 15 0.863660 1 Li px + 17 0.826540 1 Li pz 99 -0.666951 6 Li px + + Vector 21 Occ=0.000000D+00 E=-6.841284D-02 + MO Center= 8.3D-01, -1.7D+00, 5.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.627530 6 Li s 102 -1.473402 6 Li s + 14 1.130793 1 Li s 73 -0.845942 5 Li s + 10 -0.819825 1 Li s 69 0.776255 5 Li s + 127 0.695926 7 Li s 12 -0.533076 1 Li py + 101 -0.442825 6 Li pz 99 -0.436193 6 Li px + + Vector 22 Occ=0.000000D+00 E=-6.723958D-02 + MO Center= -2.0D+00, 5.8D-01, -1.5D+00, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.395523 7 Li s 73 5.319376 5 Li s + 127 1.172592 7 Li s 69 -1.104190 5 Li s + 17 1.053741 1 Li pz 15 -1.003794 1 Li px + 105 0.750045 6 Li pz 103 -0.744247 6 Li px + 134 0.656114 7 Li pz 74 -0.639438 5 Li px + + Vector 23 Occ=0.000000D+00 E=-6.231381D-02 + MO Center= -4.9D-01, -7.0D-01, -9.6D-01, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.682270 7 Li s 73 -1.883634 5 Li s + 103 1.451583 6 Li px 105 -1.437805 6 Li pz + 132 1.229834 7 Li px 74 -0.996278 5 Li px + 76 -0.897001 5 Li pz 11 -0.849908 1 Li px + 13 0.833553 1 Li pz 99 0.766503 6 Li px + + Vector 24 Occ=0.000000D+00 E=-6.194988D-02 + MO Center= -1.4D+00, 5.8D-01, -9.6D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.267088 6 Li s 73 -2.656910 5 Li s + 10 2.465793 1 Li s 131 -1.712988 7 Li s + 98 1.361299 6 Li s 76 -1.168125 5 Li pz + 134 0.933467 7 Li pz 16 -0.822539 1 Li py + 14 0.721047 1 Li s 132 -0.714919 7 Li px + + Vector 25 Occ=0.000000D+00 E=-5.887457D-02 + MO Center= -1.1D+00, -2.0D+00, -1.2D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.219738 6 Li s 73 -1.737554 5 Li s + 17 -1.695840 1 Li pz 15 -1.609242 1 Li px + 131 -1.341669 7 Li s 98 -0.914354 6 Li s + 127 0.613926 7 Li s 69 0.568502 5 Li s + 16 -0.531149 1 Li py 33 0.509341 2 H s + + Vector 26 Occ=0.000000D+00 E=-5.550757D-02 + MO Center= -7.3D-01, -2.4D+00, -6.4D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.251060 7 Li s 73 -1.725417 5 Li s + 102 -1.458865 6 Li s 103 1.431203 6 Li px + 75 1.134089 5 Li py 133 -1.111065 7 Li py + 69 -0.987116 5 Li s 105 -0.985074 6 Li pz + 14 0.948990 1 Li s 127 0.921726 7 Li s + + Vector 27 Occ=0.000000D+00 E=-5.489396D-02 + MO Center= 1.6D-01, 2.3D-01, 2.5D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.623240 6 Li s 14 -17.252439 1 Li s + 105 -4.060398 6 Li pz 103 -4.004704 6 Li px + 15 -3.576261 1 Li px 17 -3.476827 1 Li pz + 73 -3.301838 5 Li s 131 -3.075825 7 Li s + 98 3.058103 6 Li s 10 -2.785678 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.085316D-02 + MO Center= -2.1D-01, -1.6D+00, -8.6D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.319712 1 Li pz 15 5.237931 1 Li px + 105 3.096823 6 Li pz 103 -3.042299 6 Li px + 76 2.176069 5 Li pz 132 -2.170988 7 Li px + 131 1.233529 7 Li s 73 -1.180990 5 Li s + 72 0.981847 5 Li pz 128 -0.971503 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.604324D-02 + MO Center= 1.3D-01, -1.9D+00, 1.4D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.897275 6 Li s 14 -9.008505 1 Li s + 73 -3.538734 5 Li s 131 -3.347240 7 Li s + 98 2.591809 6 Li s 103 -2.244134 6 Li px + 105 -2.236018 6 Li pz 104 -1.801825 6 Li py + 76 -1.604667 5 Li pz 132 -1.598035 7 Li px + + Vector 30 Occ=0.000000D+00 E=-4.296008D-02 + MO Center= -9.3D-01, -4.9D-01, -8.9D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.626431 1 Li s 131 -12.714077 7 Li s + 73 -12.604337 5 Li s 102 -8.997733 6 Li s + 16 5.256120 1 Li py 17 2.935233 1 Li pz + 15 2.822273 1 Li px 134 2.651355 7 Li pz + 74 2.635287 5 Li px 10 2.253106 1 Li s + + Vector 31 Occ=0.000000D+00 E=-4.018123D-02 + MO Center= -1.2D-01, -1.4D+00, 4.5D-02, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.851983 6 Li s 17 -3.036839 1 Li pz + 15 -2.825937 1 Li px 14 -2.634388 1 Li s + 74 1.892607 5 Li px 98 1.851470 6 Li s + 104 -1.830343 6 Li py 134 1.759656 7 Li pz + 132 1.601865 7 Li px 76 1.472357 5 Li pz + + Vector 32 Occ=0.000000D+00 E=-3.636959D-02 + MO Center= -6.1D-01, -2.0D+00, -7.4D-01, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.169702 1 Li s 73 -16.478671 5 Li s + 131 -16.043426 7 Li s 102 -10.416262 6 Li s + 15 4.090766 1 Li px 17 3.976091 1 Li pz + 10 3.494468 1 Li s 76 -3.057751 5 Li pz + 74 3.005203 5 Li px 134 2.976893 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.509752D-02 + MO Center= -9.7D-01, -1.9D+00, -1.1D+00, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 70.855927 5 Li s 131 -68.129350 7 Li s + 15 -31.257877 1 Li px 17 31.198684 1 Li pz + 74 -12.304438 5 Li px 134 11.867074 7 Li pz + 76 7.743388 5 Li pz 132 -7.166799 7 Li px + 75 -5.094391 5 Li py 133 4.986515 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.375462D-02 + MO Center= -5.8D-01, -1.2D+00, 1.6D+00, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 18.150371 7 Li s 14 -11.364195 1 Li s + 73 -5.473677 5 Li s 17 -4.458816 1 Li pz + 132 3.933023 7 Li px 134 -3.881655 7 Li pz + 15 3.730537 1 Li px 33 2.957747 2 H s + 53 -2.455323 4 H s 13 -2.003520 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-3.264465D-02 + MO Center= 3.6D-01, -1.4D+00, -1.8D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.006936 1 Li s 73 -22.361761 5 Li s + 131 -21.740238 7 Li s 102 12.641868 6 Li s + 74 5.142446 5 Li px 76 -4.935014 5 Li pz + 134 4.671205 7 Li pz 132 -4.341789 7 Li px + 16 3.104326 1 Li py 103 -2.333522 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.148111D-02 + MO Center= -2.2D-01, -1.0D+00, -8.7D-03, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.912022 5 Li s 105 5.769603 6 Li pz + 103 -5.639255 6 Li px 76 3.343360 5 Li pz + 131 -3.290403 7 Li s 17 -3.063382 1 Li pz + 132 -2.837688 7 Li px 15 2.713016 1 Li px + 14 -2.536438 1 Li s 134 -2.542055 7 Li pz + + Vector 37 Occ=0.000000D+00 E=-2.887664D-02 + MO Center= -7.2D-01, -7.7D-02, -7.7D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.922531 1 Li s 102 -45.480494 6 Li s + 17 7.785580 1 Li pz 105 7.575445 6 Li pz + 103 7.314640 6 Li px 15 6.873828 1 Li px + 131 -2.676437 7 Li s 43 -2.624531 3 H s + 150 2.196446 8 H s 16 2.084906 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.542805D-02 + MO Center= 2.8D+00, -8.7D-01, 2.6D+00, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.978211 6 Li s 98 8.272246 6 Li s + 131 5.339567 7 Li s 73 5.195265 5 Li s + 10 -4.303585 1 Li s 33 -3.963202 2 H s + 53 -3.841199 4 H s 103 3.171950 6 Li px + 99 -3.068997 6 Li px 101 -2.909877 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-2.336402D-02 + MO Center= -9.2D-01, 6.9D-02, -1.2D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.545130 1 Li s 73 -20.737179 5 Li s + 131 -20.358833 7 Li s 102 18.271905 6 Li s + 10 -5.735846 1 Li s 76 -4.747219 5 Li pz + 132 -4.596656 7 Li px 74 4.054389 5 Li px + 134 3.985545 7 Li pz 103 -2.973110 6 Li px + + Vector 40 Occ=0.000000D+00 E=-1.618344D-02 + MO Center= -3.0D-01, 7.2D-02, -2.9D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.822294 5 Li s 131 -11.868702 7 Li s + 69 -6.162329 5 Li s 127 6.064193 7 Li s + 17 4.508320 1 Li pz 15 -4.360965 1 Li px + 13 -4.134132 1 Li pz 11 4.048276 1 Li px + 134 2.826641 7 Li pz 74 -2.754562 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.337619D-02 + MO Center= 8.1D-01, 1.1D+00, 8.2D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.303964 6 Li s 14 -6.891256 1 Li s + 10 -4.479741 1 Li s 131 -4.044117 7 Li s + 73 -3.701121 5 Li s 98 3.507621 6 Li s + 103 -3.017094 6 Li px 105 -2.984413 6 Li pz + 150 -1.926743 8 H s 13 -1.584144 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.018865D-03 + MO Center= 2.4D-01, -7.2D-01, 2.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.873853 1 Li s 102 -11.156547 6 Li s + 131 -3.777241 7 Li s 73 -2.586087 5 Li s + 17 2.494469 1 Li pz 127 2.455883 7 Li s + 69 2.248101 5 Li s 103 2.155641 6 Li px + 98 -2.010843 6 Li s 105 2.000146 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.816896D-03 + MO Center= 6.5D-01, -2.1D+00, 5.3D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.560115 6 Li s 14 -6.765849 1 Li s + 131 -5.528351 7 Li s 73 -5.039702 5 Li s + 53 3.302627 4 H s 103 -3.214029 6 Li px + 69 -3.142172 5 Li s 105 -3.130271 6 Li pz + 33 2.881716 2 H s 127 -2.879198 7 Li s + + Vector 44 Occ=0.000000D+00 E= 9.472413D-03 + MO Center= -5.0D-01, -1.9D+00, -5.4D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.414027 5 Li s 131 -16.280822 7 Li s + 15 -10.966801 1 Li px 17 10.138861 1 Li pz + 14 -4.199072 1 Li s 74 -3.608998 5 Li px + 134 3.365975 7 Li pz 102 3.308344 6 Li s + 11 3.209274 1 Li px 13 -3.015464 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 9.873291D-03 + MO Center= -4.6D-01, -6.9D-02, -3.8D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.409733 6 Li s 14 -12.763072 1 Li s + 98 -6.758173 6 Li s 73 -4.343002 5 Li s + 103 -3.540808 6 Li px 17 -3.003932 1 Li pz + 33 2.954600 2 H s 105 -2.911500 6 Li pz + 53 2.456359 4 H s 99 1.267025 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.445212D-02 + MO Center= -1.0D+00, -2.8D+00, -9.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.602823 5 Li s 131 -6.192108 7 Li s + 33 -3.423699 2 H s 53 3.361107 4 H s + 127 2.636057 7 Li s 69 -2.611991 5 Li s + 105 2.228650 6 Li pz 103 -1.835428 6 Li px + 76 1.550553 5 Li pz 132 -1.242670 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.674881D-02 + MO Center= -2.0D-01, -8.4D-01, -1.3D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.620225 1 Li s 131 -12.489729 7 Li s + 73 -11.517164 5 Li s 102 -11.253392 6 Li s + 10 -5.239310 1 Li s 17 5.039846 1 Li pz + 15 4.367493 1 Li px 76 -3.017774 5 Li pz + 132 -2.966736 7 Li px 103 2.577073 6 Li px + + Vector 48 Occ=0.000000D+00 E= 2.104837D-02 + MO Center= -3.5D-01, -1.3D+00, -3.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.267368 5 Li s 131 -11.140125 7 Li s + 53 7.181905 4 H s 33 -6.810760 2 H s + 69 -5.024507 5 Li s 127 4.787052 7 Li s + 17 4.100938 1 Li pz 15 -3.748970 1 Li px + 74 -1.854202 5 Li px 134 1.850297 7 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.520438D-02 + MO Center= -2.4D-01, -1.5D+00, -2.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 31.439930 6 Li s 14 -19.396290 1 Li s + 98 -8.986830 6 Li s 10 7.362845 1 Li s + 73 -6.414529 5 Li s 131 -6.283764 7 Li s + 103 -4.836446 6 Li px 105 -4.764035 6 Li pz + 15 -3.749375 1 Li px 17 -3.721930 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.871237D-02 + MO Center= -3.2D-01, -9.7D-01, -1.7D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.978476 6 Li s 98 2.974351 6 Li s + 14 -1.973072 1 Li s 131 -1.894029 7 Li s + 100 1.692641 6 Li py 15 -1.465168 1 Li px + 128 -1.381352 7 Li px 71 -1.234460 5 Li py + 129 -1.196653 7 Li py 72 -1.189718 5 Li pz + + Vector 51 Occ=0.000000D+00 E= 2.978550D-02 + MO Center= -4.6D-01, -9.2D-01, -4.1D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.022057 5 Li s 131 -5.434669 7 Li s + 17 4.031586 1 Li pz 15 -3.882973 1 Li px + 74 -2.370245 5 Li px 134 2.233507 7 Li pz + 101 1.865852 6 Li pz 103 1.777274 6 Li px + 105 -1.768350 6 Li pz 99 -1.753485 6 Li px + + Vector 52 Occ=0.000000D+00 E= 4.086307D-02 + MO Center= -6.8D-01, -2.3D+00, -1.6D+00, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.021211 1 Li s 73 -21.131256 5 Li s + 131 -6.410082 7 Li s 15 4.706430 1 Li px + 10 -4.182891 1 Li s 74 4.142201 5 Li px + 102 -4.141353 6 Li s 69 3.208848 5 Li s + 76 -3.218183 5 Li pz 98 -2.872317 6 Li s + + Vector 53 Occ=0.000000D+00 E= 4.147414D-02 + MO Center= -9.7D-01, -1.0D+00, -3.6D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 35.552563 7 Li s 73 -29.254966 5 Li s + 17 -13.264261 1 Li pz 15 12.340003 1 Li px + 14 -7.147176 1 Li s 134 -5.653862 7 Li pz + 127 -4.907807 7 Li s 132 4.755332 7 Li px + 33 -4.287581 2 H s 74 4.168039 5 Li px + + Vector 54 Occ=0.000000D+00 E= 4.559776D-02 + MO Center= -1.2D+00, -7.5D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.594740 1 Li s 73 -12.169054 5 Li s + 131 -11.138077 7 Li s 102 7.960971 6 Li s + 10 -5.967657 1 Li s 69 3.166955 5 Li s + 127 3.099784 7 Li s 16 3.024660 1 Li py + 98 -2.966447 6 Li s 74 2.735169 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.498843D-02 + MO Center= 1.2D-01, -1.2D+00, -7.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.741243 2 H s 53 -5.604127 4 H s + 69 3.055274 5 Li s 127 -2.569980 7 Li s + 131 -2.094605 7 Li s 17 1.785784 1 Li pz + 15 -1.674903 1 Li px 72 1.656738 5 Li pz + 128 -1.508803 7 Li px 52 1.315660 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.987888D-02 + MO Center= 1.7D-01, -1.7D+00, 3.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.148901 2 H s 53 9.334892 4 H s + 98 -8.068172 6 Li s 14 -5.728674 1 Li s + 10 4.845003 1 Li s 127 -4.419632 7 Li s + 69 -4.246972 5 Li s 73 3.457952 5 Li s + 131 3.021492 7 Li s 99 2.370250 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.068746D-02 + MO Center= -8.7D-01, -1.3D+00, -8.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.835800 5 Li s 131 -9.825850 7 Li s + 127 6.363392 7 Li s 69 -6.165330 5 Li s + 11 4.694158 1 Li px 17 4.638124 1 Li pz + 15 -4.540737 1 Li px 13 -4.473955 1 Li pz + 70 2.422812 5 Li px 130 -2.427627 7 Li pz + + Vector 58 Occ=0.000000D+00 E= 7.656322D-02 + MO Center= -8.0D-01, -1.4D+00, -8.0D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.695874 2 H s 53 7.717807 4 H s + 10 -6.761230 1 Li s 102 5.262211 6 Li s + 13 -2.769910 1 Li pz 131 -2.581606 7 Li s + 11 -2.325165 1 Li px 69 -2.231955 5 Li s + 94 -1.626065 6 Li s 73 -1.505732 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.333222D-02 + MO Center= 4.9D-01, 2.6D+00, 4.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.622008 6 Li s 14 -6.359464 1 Li s + 73 -4.021724 5 Li s 150 -3.945333 8 H s + 131 -3.687138 7 Li s 43 3.587198 3 H s + 103 -2.502997 6 Li px 105 -2.495405 6 Li pz + 149 2.297933 8 H s 42 -2.195702 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.531092D-02 + MO Center= 2.3D-01, 4.4D-01, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.706774 1 Li s 102 -7.748104 6 Li s + 98 -3.807862 6 Li s 10 3.397511 1 Li s + 43 -2.840682 3 H s 150 2.762213 8 H s + 99 1.566264 6 Li px 101 1.525651 6 Li pz + 42 1.470653 3 H s 149 -1.453875 8 H s + + Vector 61 Occ=0.000000D+00 E= 9.848646D-02 + MO Center= -3.7D-01, -1.1D+00, -3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.114437 2 H s 53 -3.110164 4 H s + 69 0.859288 5 Li s 127 -0.817422 7 Li s + 32 -0.697223 2 H s 52 0.653667 4 H s + 131 -0.596039 7 Li s 142 0.533155 7 Li dxy + 87 -0.492380 5 Li dyz 113 -0.486386 6 Li dxy + + Vector 62 Occ=0.000000D+00 E= 1.170467D-01 + MO Center= -7.7D-01, -1.3D+00, -6.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.703529 2 H s 73 -4.560229 5 Li s + 127 -4.391533 7 Li s 69 4.329899 5 Li s + 131 4.351129 7 Li s 53 -3.864596 4 H s + 11 -2.686363 1 Li px 13 2.534284 1 Li pz + 15 2.057326 1 Li px 17 -2.057382 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.231433D-01 + MO Center= -9.7D-02, -1.3D+00, -2.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.914092 2 H s 53 4.507965 4 H s + 10 -2.778195 1 Li s 14 2.285717 1 Li s + 94 -1.671672 6 Li s 13 -1.220938 1 Li pz + 95 1.209192 6 Li px 98 -1.093573 6 Li s + 97 1.086357 6 Li pz 69 -1.075163 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.331150D-01 + MO Center= -3.9D-01, -1.4D+00, 9.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.508886 4 H s 33 -5.632934 2 H s + 97 1.168865 6 Li pz 11 -1.147307 1 Li px + 65 -1.092260 5 Li s 95 -1.055389 6 Li px + 68 -1.031995 5 Li pz 13 0.969666 1 Li pz + 123 0.929982 7 Li s 124 0.862339 7 Li px + + Vector 65 Occ=0.000000D+00 E= 1.382768D-01 + MO Center= -2.9D-01, -1.2D+00, -7.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.563871 1 Li s 33 2.456016 2 H s + 102 -1.647947 6 Li s 98 -1.343279 6 Li s + 53 1.090475 4 H s 127 -0.706481 7 Li s + 86 0.672549 5 Li dyy 7 -0.655708 1 Li px + 9 -0.658467 1 Li pz 99 0.629521 6 Li px + + Vector 66 Occ=0.000000D+00 E= 1.533457D-01 + MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.601703 4 H s 98 -2.551504 6 Li s + 33 2.428041 2 H s 10 1.802791 1 Li s + 84 1.113536 5 Li dxy 145 1.110693 7 Li dyz + 69 -0.855404 5 Li s 127 -0.810787 7 Li s + 94 -0.734672 6 Li s 73 0.592369 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.761526D-01 + MO Center= -3.6D-01, -1.0D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.295494 1 Li s 102 -4.046144 6 Li s + 10 -2.068711 1 Li s 98 2.021283 6 Li s + 53 -1.259690 4 H s 33 -1.213470 2 H s + 6 0.911532 1 Li s 142 0.869499 7 Li dxy + 87 0.807416 5 Li dyz 103 0.783350 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.830152D-01 + MO Center= 1.4D-01, -1.3D+00, 1.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.337498 2 H s 53 -1.088916 4 H s + 87 -0.990020 5 Li dyz 116 -0.978183 6 Li dyz + 113 0.928629 6 Li dxy 142 0.929513 7 Li dxy + 52 -0.780581 4 H s 32 0.775014 2 H s + 145 0.520824 7 Li dyz 84 -0.488702 5 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.038289D-01 + MO Center= -7.1D-02, -1.3D+00, -6.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.686503 7 Li s 69 2.644500 5 Li s + 33 -2.134181 2 H s 10 -1.832029 1 Li s + 53 -1.822364 4 H s 94 1.394747 6 Li s + 72 1.042596 5 Li pz 128 1.042248 7 Li px + 102 -1.035304 6 Li s 85 -0.995612 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.208288D-01 + MO Center= -1.4D-01, -1.6D+00, -3.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.951554 4 H s 33 10.417222 2 H s + 98 -9.168902 6 Li s 102 3.361275 6 Li s + 94 -3.079030 6 Li s 6 -2.775973 1 Li s + 65 -2.203404 5 Li s 131 -2.008904 7 Li s + 123 -1.982962 7 Li s 127 -1.912851 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.220045D-01 + MO Center= 3.6D-01, -1.3D+00, 4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.456167 1 Li s 98 -4.207239 6 Li s + 131 -2.956206 7 Li s 73 -2.886192 5 Li s + 127 1.416874 7 Li s 53 1.329052 4 H s + 115 1.303918 6 Li dyy 52 1.296540 4 H s + 69 1.213938 5 Li s 99 0.994125 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.255731D-01 + MO Center= -6.7D-01, -1.3D+00, -5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.144189 2 H s 73 -3.733572 5 Li s + 131 3.327084 7 Li s 53 -2.577276 4 H s + 17 -2.154320 1 Li pz 15 2.117053 1 Li px + 9 -1.093264 1 Li pz 7 0.981164 1 Li px + 99 0.862964 6 Li px 98 -0.819772 6 Li s + + Vector 73 Occ=0.000000D+00 E= 2.419132D-01 + MO Center= -1.0D-01, -1.2D+00, -5.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.517217 2 H s 53 -3.930987 4 H s + 127 -2.750674 7 Li s 69 2.735324 5 Li s + 32 2.299689 2 H s 52 -1.973862 4 H s + 95 1.325895 6 Li px 124 -1.331741 7 Li px + 123 -1.237148 7 Li s 68 1.200831 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.470781D-01 + MO Center= -8.4D-01, -1.5D+00, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.715698 2 H s 32 2.482321 2 H s + 52 -2.373079 4 H s 53 -2.230109 4 H s + 95 1.244102 6 Li px 73 -1.235306 5 Li s + 24 1.151971 1 Li dxx 29 -1.123785 1 Li dzz + 97 -1.042785 6 Li pz 124 -1.018726 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.613943D-01 + MO Center= -1.8D-01, -1.5D+00, -1.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.233371 1 Li s 102 -4.102638 6 Li s + 52 1.471091 4 H s 25 1.456716 1 Li dxy + 28 1.461283 1 Li dyz 113 1.418697 6 Li dxy + 116 1.373959 6 Li dyz 32 1.324029 2 H s + 6 -0.829592 1 Li s 53 0.810455 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.860731D-01 + MO Center= 4.8D-01, -1.3D+00, 3.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.000269 6 Li s 94 -5.661454 6 Li s + 14 -4.876048 1 Li s 95 4.000231 6 Li px + 52 3.912870 4 H s 97 3.874318 6 Li pz + 32 3.728072 2 H s 53 3.720002 4 H s + 33 3.563846 2 H s 65 -2.553920 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.924669D-01 + MO Center= -4.0D-01, -1.2D+00, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.072004 1 Li s 102 -10.654567 6 Li s + 10 -6.499159 1 Li s 6 -4.551852 1 Li s + 7 -4.038272 1 Li px 9 -3.888618 1 Li pz + 53 3.410649 4 H s 131 -3.301946 7 Li s + 95 -3.227241 6 Li px 98 2.897894 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.013398D-01 + MO Center= -3.9D-01, -1.5D+00, -3.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.443813 2 H s 53 -7.468614 4 H s + 32 6.344680 2 H s 52 -5.841639 4 H s + 97 -3.743960 6 Li pz 73 -3.510830 5 Li s + 95 3.315894 6 Li px 124 -3.235722 7 Li px + 68 3.139895 5 Li pz 69 2.995268 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.086492D-01 + MO Center= -6.7D-01, -1.1D+00, -6.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.304121 5 Li s 131 -5.051932 7 Li s + 127 2.682796 7 Li s 69 -2.637578 5 Li s + 15 -2.198974 1 Li px 17 2.146792 1 Li pz + 33 -1.655903 2 H s 85 1.486100 5 Li dxz + 65 -1.478687 5 Li s 123 1.472077 7 Li s + + Vector 80 Occ=0.000000D+00 E= 3.405112D-01 + MO Center= -6.2D-01, -4.5D-01, -5.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.790653 1 Li s 73 -5.423562 5 Li s + 131 -5.323769 7 Li s 10 -3.571765 1 Li s + 33 -3.245208 2 H s 123 2.982173 7 Li s + 127 2.991494 7 Li s 65 2.963367 5 Li s + 69 2.864496 5 Li s 53 -2.728613 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.457952D-01 + MO Center= 2.2D-01, 2.1D+00, 2.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.169890 6 Li s 73 -2.842028 5 Li s + 131 -2.709633 7 Li s 10 -2.340168 1 Li s + 14 -2.034411 1 Li s 33 2.043403 2 H s + 53 1.993209 4 H s 98 -1.971945 6 Li s + 95 1.726719 6 Li px 26 1.715763 1 Li dxz + + Vector 82 Occ=0.000000D+00 E= 3.608631D-01 + MO Center= -6.0D-01, -9.0D-01, -6.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.831189 4 H s 33 2.708539 2 H s + 6 1.460953 1 Li s 65 1.308222 5 Li s + 102 1.291287 6 Li s 123 1.274191 7 Li s + 98 -0.993706 6 Li s 14 -0.964032 1 Li s + 117 -0.902735 6 Li dzz 27 -0.897395 1 Li dyy + + Vector 83 Occ=0.000000D+00 E= 3.807121D-01 + MO Center= 7.0D-01, -1.3D+00, -1.0D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -8.236915 5 Li s 14 8.130638 1 Li s + 94 -3.033878 6 Li s 98 -2.111777 6 Li s + 65 2.032899 5 Li s 15 1.853758 1 Li px + 33 -1.768344 2 H s 112 1.727687 6 Li dxx + 115 1.667382 6 Li dyy 76 -1.400748 5 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.821513D-01 + MO Center= -1.1D+00, -9.9D-01, 6.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.987791 7 Li s 73 -8.721751 5 Li s + 17 -4.000713 1 Li pz 15 3.748276 1 Li px + 53 3.523757 4 H s 123 -3.272048 7 Li s + 33 -3.173532 2 H s 14 -2.778560 1 Li s + 65 2.343031 5 Li s 141 2.009577 7 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.897740D-01 + MO Center= -1.1D+00, -1.2D+00, 6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.490338 1 Li s 102 -3.169727 6 Li s + 53 2.450491 4 H s 126 -1.308797 7 Li pz + 15 1.066088 1 Li px 73 -1.008142 5 Li s + 10 -0.936220 1 Li s 11 -0.857190 1 Li px + 66 -0.819635 5 Li px 130 0.758265 7 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.909052D-01 + MO Center= 6.8D-01, -1.0D+00, -6.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.885924 2 H s 131 -2.575931 7 Li s + 53 -1.777482 4 H s 14 1.749936 1 Li s + 73 1.410192 5 Li s 17 1.103269 1 Li pz + 66 -0.910099 5 Li px 88 0.818991 5 Li dzz + 13 -0.644407 1 Li pz 83 0.634983 5 Li dxx + + Vector 87 Occ=0.000000D+00 E= 3.928639D-01 + MO Center= 3.9D-01, -1.0D-02, 1.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.952030 6 Li s 94 -1.391928 6 Li s + 73 -1.368690 5 Li s 14 -1.134068 1 Li s + 98 -1.075545 6 Li s 53 1.061733 4 H s + 96 0.826750 6 Li py 115 0.758297 6 Li dyy + 105 -0.710447 6 Li pz 92 -0.656412 6 Li py + + Vector 88 Occ=0.000000D+00 E= 4.029616D-01 + MO Center= 4.2D-01, -1.3D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.901999 2 H s 53 2.518719 4 H s + 26 2.244946 1 Li dxz 95 1.977094 6 Li px + 6 1.729443 1 Li s 7 1.723452 1 Li px + 112 -1.689100 6 Li dxx 114 -1.648088 6 Li dxz + 9 1.630966 1 Li pz 97 1.630734 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.044140D-01 + MO Center= -7.0D-01, -8.6D-01, -5.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.117186 6 Li pz 52 1.066695 4 H s + 125 0.942032 7 Li py 32 -0.840948 2 H s + 121 -0.789786 7 Li py 67 -0.745240 5 Li py + 129 -0.710514 7 Li py 69 -0.652110 5 Li s + 13 -0.633321 1 Li pz 63 0.631387 5 Li py + + Vector 90 Occ=0.000000D+00 E= 4.187116D-01 + MO Center= -5.2D-01, -1.4D+00, 5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.750102 6 Li s 97 -2.726422 6 Li pz + 26 -2.499520 1 Li dxz 73 -2.409534 5 Li s + 7 -2.007910 1 Li px 53 -2.008313 4 H s + 117 1.945030 6 Li dzz 52 -1.871075 4 H s + 114 1.809524 6 Li dxz 6 -1.418877 1 Li s + + Vector 91 Occ=0.000000D+00 E= 4.204671D-01 + MO Center= 4.9D-02, -1.3D+00, -9.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.224346 2 H s 95 2.947200 6 Li px + 131 2.832678 7 Li s 32 2.755059 2 H s + 53 -1.859874 4 H s 52 -1.798743 4 H s + 112 -1.738363 6 Li dxx 73 -1.632945 5 Li s + 9 1.478140 1 Li pz 66 -1.451995 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.442362D-01 + MO Center= -9.7D-01, -1.4D+00, -9.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.428377 1 Li s 8 -1.834619 1 Li py + 33 -1.561039 2 H s 53 -1.495938 4 H s + 26 1.300677 1 Li dxz 4 1.222111 1 Li py + 102 -1.221879 6 Li s 12 1.185947 1 Li py + 68 0.754255 5 Li pz 124 0.703347 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.635790D-01 + MO Center= 6.4D-01, 4.1D+00, 6.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.180217 5 Li s 131 -2.190587 7 Li s + 15 -0.739134 1 Li px 17 0.709708 1 Li pz + 154 -0.407987 8 H px 47 -0.403327 3 H px + 156 0.404037 8 H pz 49 0.400025 3 H pz + 127 -0.356834 7 Li s 76 0.334316 5 Li pz + + Vector 94 Occ=0.000000D+00 E= 4.660604D-01 + MO Center= -5.0D-01, -1.3D+00, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.299436 2 H s 53 5.760575 4 H s + 98 -3.562789 6 Li s 32 3.483874 2 H s + 52 3.161475 4 H s 68 -3.056241 5 Li pz + 26 -3.001157 1 Li dxz 124 -2.894117 7 Li px + 88 -2.630660 5 Li dzz 141 -2.453815 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.752943D-01 + MO Center= -7.4D-01, -1.5D+00, -7.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.986114 4 H s 32 4.628235 2 H s + 7 4.072300 1 Li px 9 -3.963649 1 Li pz + 131 3.342235 7 Li s 73 -3.306377 5 Li s + 11 -2.282977 1 Li px 13 2.262632 1 Li pz + 69 2.133477 5 Li s 127 -2.138787 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.815181D-01 + MO Center= -5.6D-01, -1.1D+00, -5.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.247413 2 H s 98 -4.238999 6 Li s + 33 4.178768 2 H s 52 3.974912 4 H s + 29 -3.900495 1 Li dzz 24 -3.854811 1 Li dxx + 53 3.716340 4 H s 9 -3.555431 1 Li pz + 7 -3.359358 1 Li px 114 2.252305 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.973579D-01 + MO Center= 4.5D-01, 2.9D+00, 4.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -3.433919 6 Li s 33 3.213325 2 H s + 53 3.195096 4 H s 102 2.830403 6 Li s + 24 1.755376 1 Li dxx 29 1.758490 1 Li dzz + 95 1.712270 6 Li px 97 1.636288 6 Li pz + 7 1.347242 1 Li px 9 1.290494 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.189670D-01 + MO Center= -5.7D-01, -1.2D+00, 2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.079931 7 Li s 7 -2.673091 1 Li px + 9 2.505729 1 Li pz 141 -2.411399 7 Li dxx + 65 -2.193690 5 Li s 95 -2.201719 6 Li px + 124 -2.197336 7 Li px 146 -2.157896 7 Li dzz + 126 1.944685 7 Li pz 88 1.828181 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.230120D-01 + MO Center= 5.0D-01, -1.1D+00, -1.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.940643 4 H s 32 3.453221 2 H s + 97 3.367466 6 Li pz 117 -3.365014 6 Li dzz + 112 -2.900011 6 Li dxx 65 -2.653015 5 Li s + 95 2.654510 6 Li px 26 1.978953 1 Li dxz + 6 1.797035 1 Li s 14 1.558623 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.334213D-01 + MO Center= 6.5D-01, 4.0D+00, 6.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.510417 6 Li s 14 -5.526635 1 Li s + 149 3.767298 8 H s 42 -3.687914 3 H s + 150 -3.239117 8 H s 43 3.087141 3 H s + 73 -1.548274 5 Li s 131 -1.303153 7 Li s + 52 1.289258 4 H s 103 -1.275512 6 Li px + + Vector 101 Occ=0.000000D+00 E= 5.835464D-01 + MO Center= 2.6D-01, -1.6D+00, -3.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.630918 4 H s 32 -5.687292 2 H s + 97 2.120814 6 Li pz 95 -2.066417 6 Li px + 65 -2.045776 5 Li s 68 -1.901880 5 Li pz + 123 1.805324 7 Li s 124 1.471335 7 Li px + 51 -1.384515 4 H s 112 1.339338 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.948146D-01 + MO Center= -3.2D-01, -1.7D+00, 2.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.816986 2 H s 94 -4.324645 6 Li s + 52 3.902408 4 H s 6 -3.367298 1 Li s + 98 2.420777 6 Li s 102 -2.371820 6 Li s + 24 2.243307 1 Li dxx 29 2.221444 1 Li dzz + 124 -1.972232 7 Li px 53 -1.932542 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.899427D-01 + MO Center= -5.2D-02, -1.3D+00, 1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.201874 2 H s 52 -2.920404 4 H s + 73 1.980745 5 Li s 131 -1.908876 7 Li s + 123 -1.259408 7 Li s 65 1.176180 5 Li s + 69 -1.176741 5 Li s 127 1.050972 7 Li s + 95 0.994873 6 Li px 15 -0.910205 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.212696D-01 + MO Center= 1.5D-01, -1.3D+00, -7.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.065745 4 H s 94 -2.738096 6 Li s + 32 2.472470 2 H s 14 -1.773806 1 Li s + 97 1.245388 6 Li pz 65 -1.213140 5 Li s + 68 -1.174712 5 Li pz 124 -1.098394 7 Li px + 95 1.078028 6 Li px 123 -1.015486 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.695321D-01 + MO Center= -3.1D-01, -1.5D+00, -4.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.483238 2 H s 52 -3.304225 4 H s + 7 1.984781 1 Li px 9 -1.857514 1 Li pz + 24 1.513883 1 Li dxx 29 -1.372265 1 Li dzz + 95 1.196673 6 Li px 33 1.000592 2 H s + 97 -0.979619 6 Li pz 57 0.907056 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.083615D-01 + MO Center= 1.2D-01, -1.4D+00, 2.6D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.976637 5 Li s 117 -0.946709 6 Li dzz + 95 -0.883164 6 Li px 112 0.886976 6 Li dxx + 37 -0.829545 2 H px 123 -0.778310 7 Li s + 59 0.748474 4 H pz 97 0.671550 6 Li pz + 33 -0.648082 2 H s 32 -0.621437 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.209522D-01 + MO Center= -1.3D-01, -1.2D+00, -2.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.535819 1 Li s 32 -2.240956 2 H s + 52 -2.106644 4 H s 53 2.084630 4 H s + 33 1.885861 2 H s 102 1.878421 6 Li s + 98 -1.771310 6 Li s 9 1.188173 1 Li pz + 14 -1.173978 1 Li s 7 1.013775 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.267961D-01 + MO Center= 6.7D-01, 4.1D+00, 6.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.666799 6 Li s 98 -1.031205 6 Li s + 148 -0.747695 8 H s 41 -0.729423 3 H s + 73 -0.711812 5 Li s 131 -0.677114 7 Li s + 49 0.652412 3 H pz 47 0.646760 3 H px + 156 -0.644232 8 H pz 154 -0.638631 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.489949D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853222 3 H px 154 -0.850847 8 H px + 49 -0.843388 3 H pz 156 0.841010 8 H pz + 69 -0.170621 5 Li s 127 0.168941 7 Li s + 73 -0.086005 5 Li s 17 -0.076356 1 Li pz + 15 0.075544 1 Li px 131 0.072076 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.515144D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.193038 8 H py 48 1.183877 3 H py + 98 -0.968302 6 Li s 10 0.547454 1 Li s + 33 0.477434 2 H s 53 0.449209 4 H s + 14 -0.430553 1 Li s 52 -0.265743 4 H s + 32 -0.258990 2 H s 6 0.257230 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.889973D-01 + MO Center= -4.8D-02, -1.3D+00, -1.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.671140 5 Li s 94 -1.365642 6 Li s + 123 1.359158 7 Li s 33 -1.352167 2 H s + 53 -1.237274 4 H s 115 1.022355 6 Li dyy + 69 0.963473 5 Li s 127 0.965643 7 Li s + 6 -0.876084 1 Li s 59 0.677391 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117297D+00 + MO Center= -1.2D+00, -9.9D-01, 8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.805005 7 Li dyz 137 -0.714071 7 Li dxz + 136 0.606411 7 Li dxy 78 -0.552988 5 Li dxy + 140 -0.543853 7 Li dzz 79 0.518046 5 Li dxz + 123 0.459993 7 Li s 81 -0.422335 5 Li dyz + 77 0.413703 5 Li dxx 143 0.387549 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.124064D+00 + MO Center= 1.8D-01, -1.1D+00, -9.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.333286 1 Li s 14 -1.339351 1 Li s + 102 1.339704 6 Li s 94 -1.033143 6 Li s + 98 -0.753346 6 Li s 79 -0.688382 5 Li dxz + 78 0.630534 5 Li dxy 137 -0.614009 7 Li dxz + 10 0.610502 1 Li s 77 -0.597989 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.127658D+00 + MO Center= -1.7D+00, -9.6D-01, 4.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.431511 2 H s 139 -1.212169 7 Li dyz + 73 -1.039410 5 Li s 137 -0.927386 7 Li dxz + 53 -0.775229 4 H s 32 0.740619 2 H s + 79 0.719681 5 Li dxz 131 0.693551 7 Li s + 143 0.620540 7 Li dxz 78 0.584019 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.130622D+00 + MO Center= 4.9D-01, -9.6D-01, -1.8D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.401324 5 Li dxy 53 -1.225771 4 H s + 14 -1.199345 1 Li s 94 1.106711 6 Li s + 98 1.098178 6 Li s 131 0.839956 7 Li s + 33 -0.794335 2 H s 139 0.760617 7 Li dyz + 52 -0.733662 4 H s 84 -0.675456 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.141673D+00 + MO Center= 6.0D-01, -1.4D+00, 7.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.599563 6 Li s 33 1.456031 2 H s + 102 1.362594 6 Li s 107 1.326008 6 Li dxy + 53 1.225420 4 H s 110 1.162393 6 Li dyz + 32 0.895827 2 H s 6 -0.829186 1 Li s + 113 -0.829163 6 Li dxy 73 -0.805191 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.147261D+00 + MO Center= 1.2D-01, -1.3D+00, 4.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.600540 6 Li s 6 3.453447 1 Li s + 123 -2.346215 7 Li s 65 -2.044459 5 Li s + 102 1.698840 6 Li s 33 1.623946 2 H s + 98 -1.626013 6 Li s 14 -1.596923 1 Li s + 115 1.448706 6 Li dyy 53 1.161752 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.151440D+00 + MO Center= -4.1D-01, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.632192 1 Li s 14 -3.595485 1 Li s + 10 1.858380 1 Li s 73 1.509991 5 Li s + 131 1.405368 7 Li s 27 -1.193019 1 Li dyy + 65 -1.080432 5 Li s 94 0.908247 6 Li s + 26 -0.868549 1 Li dxz 85 0.809945 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.161739D+00 + MO Center= 2.1D-01, -1.1D+00, -4.7D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.528812 5 Li s 123 -2.230644 7 Li s + 53 -1.688510 4 H s 33 1.560918 2 H s + 32 0.984813 2 H s 83 -0.982517 5 Li dxx + 82 -0.970801 5 Li dzz 52 -0.912178 4 H s + 86 -0.860572 5 Li dyy 135 0.785706 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.165324D+00 + MO Center= 3.4D-01, -1.3D+00, 4.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.931323 4 H s 33 2.796605 2 H s + 52 -2.115877 4 H s 32 1.894749 2 H s + 69 1.224196 5 Li s 110 -1.209053 6 Li dyz + 97 -1.122272 6 Li pz 127 -1.063065 7 Li s + 95 1.027382 6 Li px 107 0.973469 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.171029D+00 + MO Center= 4.4D-01, -1.3D+00, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.060497 5 Li s 98 1.593872 6 Li s + 6 1.482489 1 Li s 108 1.413001 6 Li dxz + 33 -1.405337 2 H s 53 -1.403394 4 H s + 123 1.388029 7 Li s 114 -1.140324 6 Li dxz + 14 -1.000937 1 Li s 94 0.733533 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178209D+00 + MO Center= -2.3D-01, -1.1D+00, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.446264 7 Li s 73 1.068304 5 Li s + 131 -1.027028 7 Li s 65 -0.993730 5 Li s + 144 -0.739658 7 Li dyy 110 0.731707 6 Li dyz + 127 0.706301 7 Li s 81 0.653060 5 Li dyz + 86 0.639986 5 Li dyy 143 -0.640580 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.183749D+00 + MO Center= -6.2D-01, -1.1D+00, -2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.649979 1 Li s 98 -1.404752 6 Li s + 94 -1.210329 6 Li s 33 1.184529 2 H s + 53 1.160365 4 H s 136 -0.952068 7 Li dxy + 81 -0.822175 5 Li dyz 102 0.825959 6 Li s + 108 0.766704 6 Li dxz 95 0.710151 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.189419D+00 + MO Center= -7.3D-01, -1.0D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.923394 7 Li s 65 -1.648324 5 Li s + 73 1.427433 5 Li s 131 -1.398944 7 Li s + 127 1.216117 7 Li s 69 -1.099528 5 Li s + 32 -0.897205 2 H s 52 0.832191 4 H s + 136 0.796705 7 Li dxy 13 -0.761478 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.197260D+00 + MO Center= -9.1D-01, -1.6D+00, -1.0D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.507562 1 Li s 94 -2.280699 6 Li s + 27 -1.394305 1 Li dyy 53 -1.357886 4 H s + 10 1.285162 1 Li s 33 -1.238364 2 H s + 14 -1.218234 1 Li s 52 -1.207554 4 H s + 117 1.116711 6 Li dzz 65 1.083596 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.212770D+00 + MO Center= -8.0D-01, -1.5D+00, -8.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.941200 6 Li s 6 -3.124131 1 Li s + 115 -1.753240 6 Li dyy 10 -1.645951 1 Li s + 117 -1.545205 6 Li dzz 112 -1.536708 6 Li dxx + 27 1.304748 1 Li dyy 65 -1.245671 5 Li s + 26 -1.236003 1 Li dxz 98 1.209135 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.242377D+00 + MO Center= -9.9D-01, -1.6D+00, -9.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.421612 5 Li s 19 1.265946 1 Li dxy + 22 -1.206866 1 Li dyz 123 -1.186846 7 Li s + 73 -1.036793 5 Li s 25 -1.021820 1 Li dxy + 28 0.992546 1 Li dyz 131 0.945923 7 Li s + 53 -0.821822 4 H s 9 0.770832 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.296121D+00 + MO Center= -9.2D-01, -1.5D+00, -8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.531999 7 Li s 73 -1.337347 5 Li s + 23 -0.854152 1 Li dzz 17 -0.840159 1 Li pz + 15 0.791370 1 Li px 32 0.784451 2 H s + 18 0.734043 1 Li dxx 22 -0.726481 1 Li dyz + 19 0.699198 1 Li dxy 52 -0.653287 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.316112D+00 + MO Center= -7.8D-01, -1.5D+00, -8.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.430280 1 Li s 123 3.286675 7 Li s + 65 3.232830 5 Li s 94 -2.558248 6 Li s + 6 -2.515127 1 Li s 73 -1.554896 5 Li s + 26 1.436154 1 Li dxz 131 -1.406257 7 Li s + 27 1.365303 1 Li dyy 20 -1.233268 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.340046D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.550663 3 H s 148 -6.548477 8 H s + 49 2.881573 3 H pz 156 2.882622 8 H pz + 47 2.848752 3 H px 154 2.849908 8 H px + 102 -1.715308 6 Li s 14 1.413526 1 Li s + 149 -1.053784 8 H s 42 1.045990 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.400532D+00 + MO Center= -4.3D-01, -1.3D+00, -2.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.254679 7 Li s 65 5.522345 5 Li s + 146 -2.318283 7 Li dzz 144 -2.242032 7 Li dyy + 83 -2.059592 5 Li dxx 141 -2.053666 7 Li dxx + 86 -1.991079 5 Li dyy 88 -1.805588 5 Li dzz + 98 -1.606548 6 Li s 135 -1.520937 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.442917D+00 + MO Center= 3.9D-02, -1.2D+00, -3.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.448097 5 Li s 123 -9.413595 7 Li s + 83 -3.712831 5 Li dxx 88 -3.570265 5 Li dzz + 86 -3.518103 5 Li dyy 146 3.350089 7 Li dzz + 141 3.223301 7 Li dxx 144 3.160001 7 Li dyy + 82 -2.129251 5 Li dzz 135 1.899802 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.497803D+00 + MO Center= -4.8D-01, -1.2D+00, -2.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.000253 7 Li s 65 11.054361 5 Li s + 94 8.962202 6 Li s 6 8.330374 1 Li s + 141 -4.483442 7 Li dxx 88 -4.146546 5 Li dzz + 144 -4.027088 7 Li dyy 146 -4.016021 7 Li dzz + 86 -3.730361 5 Li dyy 83 -3.697671 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.520703D+00 + MO Center= -4.5D-01, -1.1D+00, -3.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.829933 7 Li s 65 12.129155 5 Li s + 141 4.471569 7 Li dxx 88 -4.255758 5 Li dzz + 146 4.250240 7 Li dzz 144 4.041473 7 Li dyy + 83 -4.003821 5 Li dxx 86 -3.841862 5 Li dyy + 138 2.349333 7 Li dyy 80 -2.224745 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527409D+00 + MO Center= 5.1D-01, -1.3D+00, 1.9D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.092236 6 Li s 65 -8.654221 5 Li s + 123 -7.092006 7 Li s 112 -6.371243 6 Li dxx + 117 -6.361938 6 Li dzz 6 6.284389 1 Li s + 115 -5.776060 6 Li dyy 109 -3.382559 6 Li dyy + 90 -3.143074 6 Li s 88 3.033659 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.611447D+00 + MO Center= -6.9D-01, -1.6D+00, -7.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.123880 1 Li s 94 -8.687515 6 Li s + 24 -7.599978 1 Li dxx 29 -7.583758 1 Li dzz + 27 -6.540390 1 Li dyy 21 -3.913662 1 Li dyy + 112 3.724529 6 Li dxx 117 3.684647 6 Li dzz + 2 -3.648609 1 Li s 18 -3.275528 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.239846D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.243585 6 Li s 14 -1.456343 1 Li s + 41 -1.445228 3 H s 148 -1.394929 8 H s + 40 1.127922 3 H s 147 1.115093 8 H s + 42 1.019700 3 H s 149 1.010948 8 H s + 98 -0.653798 6 Li s 33 0.528069 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366595D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.722641 8 H s 41 3.701812 3 H s + 102 3.455486 6 Li s 14 -2.284864 1 Li s + 149 2.020558 8 H s 42 -1.993917 3 H s + 150 -1.475652 8 H s 43 1.425317 3 H s + 147 1.106129 8 H s 40 -1.091576 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.399925D+00 + MO Center= 6.7D-02, -1.5D+00, -3.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.014619 4 H s 32 3.975650 2 H s + 51 -2.141453 4 H s 31 -2.087229 2 H s + 50 1.195009 4 H s 30 1.163915 2 H s + 68 -1.003780 5 Li pz 124 -0.983637 7 Li px + 95 0.872845 6 Li px 112 -0.803400 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.427309D+00 + MO Center= 2.7D-02, -1.5D+00, 4.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.196780 2 H s 52 -4.031072 4 H s + 31 -2.124946 2 H s 51 2.064642 4 H s + 30 1.190079 2 H s 50 -1.158628 4 H s + 95 1.160263 6 Li px 97 -1.088404 6 Li pz + 124 -0.947726 7 Li px 68 0.922753 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233597D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.611331 6 Li s 41 -0.553491 3 H s + 148 -0.549657 8 H s 46 -0.525272 3 H pz + 153 0.525062 8 H pz 44 -0.519272 3 H px + 151 0.519119 8 H px 49 0.390393 3 H pz + 156 -0.391088 8 H pz 47 0.385946 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540084D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.911524 5 Li s 131 -0.901562 7 Li s + 44 0.592666 3 H px 151 0.594571 8 H px + 46 -0.585829 3 H pz 153 -0.587626 8 H pz + 15 -0.312910 1 Li px 17 0.312453 1 Li pz + 47 -0.285246 3 H px 154 -0.285752 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558231D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.088011 6 Li s 45 -0.839218 3 H py + 152 -0.834033 8 H py 33 -0.804999 2 H s + 53 -0.792429 4 H s 48 0.412109 3 H py + 155 0.409644 8 H py 94 0.299385 6 Li s + 99 -0.289578 6 Li px 101 -0.280558 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.705392D+00 + MO Center= -2.0D-02, -1.5D+00, 6.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.895058 2 H py 55 -0.850718 4 H py + 52 0.623073 4 H s 32 -0.603225 2 H s + 38 -0.570390 2 H py 58 0.544109 4 H py + 131 0.345565 7 Li s 73 -0.326266 5 Li s + 33 -0.296037 2 H s 53 0.266635 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.735666D+00 + MO Center= 9.4D-02, -1.4D+00, -4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.903034 4 H py 35 0.859578 2 H py + 52 -0.817314 4 H s 32 -0.753996 2 H s + 33 -0.605492 2 H s 53 -0.607436 4 H s + 58 -0.599039 4 H py 38 -0.568306 2 H py + 14 0.462240 1 Li s 68 0.390651 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826365D+00 + MO Center= 1.4D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.536879 1 Li s 54 -0.888379 4 H px + 36 -0.765025 2 H pz 57 0.669340 4 H px + 10 -0.649664 1 Li s 7 0.627369 1 Li px + 39 0.576189 2 H pz 52 -0.539670 4 H s + 9 0.533945 1 Li pz 102 0.492801 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.844520D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647205 3 H px 151 -0.645151 8 H px + 46 -0.639726 3 H pz 153 0.637671 8 H pz + 47 -0.470034 3 H px 154 0.468699 8 H px + 49 0.464610 3 H pz 156 -0.463258 8 H pz + 69 0.055551 5 Li s 127 -0.052725 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.845164D+00 + MO Center= -1.2D-01, -1.5D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.950795 2 H pz 32 0.889861 2 H s + 54 -0.838669 4 H px 52 -0.809403 4 H s + 39 -0.733589 2 H pz 9 -0.729731 1 Li pz + 57 0.647731 4 H px 7 0.640817 1 Li px + 131 0.549544 7 Li s 73 -0.533882 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845928D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911172 8 H py 45 0.905670 3 H py + 155 0.663082 8 H py 48 -0.659553 3 H py + 98 0.244192 6 Li s 10 -0.198541 1 Li s + 6 -0.112040 1 Li s 14 0.072743 1 Li s + 131 -0.069433 7 Li s 94 0.066991 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.981951D+00 + MO Center= -3.4D-01, -1.5D+00, 3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.345739 7 Li s 34 -1.023496 2 H px + 37 0.922724 2 H px 65 -0.861359 5 Li s + 56 0.768723 4 H pz 59 -0.694963 4 H pz + 144 -0.390858 7 Li dyy 94 -0.367866 6 Li s + 73 0.359318 5 Li s 95 0.344252 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.995405D+00 + MO Center= 3.9D-01, -1.5D+00, -2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.568869 6 Li s 65 -1.302285 5 Li s + 123 -1.049441 7 Li s 56 0.945144 4 H pz + 59 -0.862964 4 H pz 115 -0.728023 6 Li dyy + 34 0.652766 2 H px 37 -0.589444 2 H px + 6 0.579575 1 Li s 112 -0.581881 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.313218D+00 + MO Center= -3.3D-02, -1.2D+00, -2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.055604 6 Li s 65 3.023531 5 Li s + 123 2.796886 7 Li s 6 -1.429139 1 Li s + 89 -0.936654 6 Li s 60 -0.900907 5 Li s + 118 -0.823507 7 Li s 86 -0.758568 5 Li dyy + 83 -0.739902 5 Li dxx 115 -0.739580 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.336017D+00 + MO Center= -7.3D-01, -9.7D-01, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.407533 7 Li s 65 3.260713 5 Li s + 118 1.155403 7 Li s 60 -1.118121 5 Li s + 73 1.077231 5 Li s 131 -1.065181 7 Li s + 119 -0.906397 7 Li s 61 0.881253 5 Li s + 144 0.874532 7 Li dyy 146 0.874121 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.366577D+00 + MO Center= -7.0D-01, -1.4D+00, -7.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.207833 1 Li s 65 1.596440 5 Li s + 123 1.573653 7 Li s 1 -1.217051 1 Li s + 2 1.006861 1 Li s 102 -0.983379 6 Li s + 94 -0.821931 6 Li s 27 -0.805487 1 Li dyy + 29 -0.766426 1 Li dzz 24 -0.761179 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.426874D+00 + MO Center= 7.9D-02, -1.5D+00, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.870240 1 Li s 94 2.705607 6 Li s + 89 -1.159796 6 Li s 90 1.016307 6 Li s + 1 -0.917571 1 Li s 27 -0.758658 1 Li dyy + 24 -0.753807 1 Li dxx 29 -0.751803 1 Li dzz + 106 -0.720159 6 Li dxx 111 -0.715657 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039143D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.645951 3 H s 148 -1.644254 8 H s + 102 -1.097284 6 Li s 49 0.947200 3 H pz + 156 0.947118 8 H pz 47 0.936437 3 H px + 154 0.936340 8 H px 46 -0.832050 3 H pz + 153 -0.832003 8 H pz 44 -0.822609 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782071D+00 + MO Center= -3.0D+00, -9.5D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586901 7 Li s 119 0.437352 7 Li s + 123 0.074159 7 Li s 131 -0.054184 7 Li s + 141 -0.035824 7 Li dxx 146 -0.033507 7 Li dzz + 33 0.032716 2 H s 144 -0.031994 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781337D+00 + MO Center= 1.7D+00, -9.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586876 5 Li s 61 0.437412 5 Li s + 65 0.072842 5 Li s 73 -0.054782 5 Li s + 88 -0.035558 5 Li dzz 83 -0.033139 5 Li dxx + 86 -0.031690 5 Li dyy 53 0.031260 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771413D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587258 6 Li s 90 0.434989 6 Li s + 94 0.079019 6 Li s 112 -0.042785 6 Li dxx + 117 -0.042130 6 Li dzz 115 -0.036135 6 Li dyy + 102 -0.030849 6 Li s 33 0.029042 2 H s + 53 0.026684 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.752288D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587383 1 Li s 2 0.433294 1 Li s + 6 0.097911 1 Li s 24 -0.047366 1 Li dxx + 29 -0.047341 1 Li dzz 14 -0.046295 1 Li s + 27 -0.040436 1 Li dyy 10 0.028080 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.408365D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247285 3 H s 148 0.247189 8 H s + 42 0.187523 3 H s 149 0.186774 8 H s + 40 0.182106 3 H s 147 0.182037 8 H s + 102 0.082687 6 Li s 98 0.046740 6 Li s + 33 -0.030809 2 H s 53 -0.030291 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.907764D-01 + MO Center= 4.6D-02, -1.4D+00, -6.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.326521 4 H s 32 0.317690 2 H s + 51 0.171421 4 H s 6 0.170351 1 Li s + 94 0.165400 6 Li s 31 0.164280 2 H s + 50 0.117842 4 H s 30 0.113188 2 H s + 65 0.093804 5 Li s 98 0.090398 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.634877D-01 + MO Center= -2.9D-02, -1.4D+00, 1.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.361378 2 H s 52 -0.346128 4 H s + 31 0.190055 2 H s 51 -0.184747 4 H s + 123 0.134042 7 Li s 65 -0.133013 5 Li s + 30 0.126470 2 H s 50 -0.122677 4 H s + 61 0.057044 5 Li s 119 -0.056246 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.580791D-01 + MO Center= -3.4D-01, -7.2D-01, -1.4D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.513510 5 Li s 65 0.452685 5 Li s + 127 0.420621 7 Li s 123 0.373808 7 Li s + 102 -0.241467 6 Li s 53 -0.239413 4 H s + 68 -0.194577 5 Li pz 73 0.190298 5 Li s + 33 -0.186717 2 H s 124 -0.157655 7 Li px + + Vector 9 Occ=0.000000D+00 E=-1.549910D-01 + MO Center= -1.3D+00, -7.0D-01, -2.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.610499 7 Li s 73 0.581203 5 Li s + 127 -0.478824 7 Li s 123 -0.453388 7 Li s + 69 0.401225 5 Li s 65 0.376405 5 Li s + 33 0.266598 2 H s 15 -0.235390 1 Li px + 53 -0.233076 4 H s 17 0.231224 1 Li pz + + Vector 10 Occ=0.000000D+00 E=-1.463696D-01 + MO Center= 1.7D+00, -1.4D+00, 1.6D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.770061 6 Li s 14 -0.390717 1 Li s + 102 0.391716 6 Li s 94 0.284366 6 Li s + 10 -0.259032 1 Li s 6 -0.182638 1 Li s + 95 0.138115 6 Li px 53 -0.136948 4 H s + 33 -0.131025 2 H s 97 0.131404 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.275035D-01 + MO Center= -5.3D-01, -2.4D+00, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.794633 1 Li s 10 0.667795 1 Li s + 102 -0.320785 6 Li s 100 -0.229240 6 Li py + 33 -0.217629 2 H s 53 -0.218678 4 H s + 131 -0.197495 7 Li s 73 -0.194008 5 Li s + 98 0.163779 6 Li s 71 -0.147552 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.210326D-01 + MO Center= -6.4D-01, -7.1D-01, -7.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.718372 1 Li s 10 0.568711 1 Li s + 73 -0.361413 5 Li s 131 -0.360157 7 Li s + 53 -0.230872 4 H s 33 -0.224977 2 H s + 100 0.223437 6 Li py 70 -0.175347 5 Li px + 6 0.174031 1 Li s 130 -0.163443 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.088749D-01 + MO Center= 5.5D-02, -9.8D-01, 4.9D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.673728 4 H s 33 0.649557 2 H s + 131 -0.527052 7 Li s 73 0.507414 5 Li s + 101 -0.418740 6 Li pz 99 0.408145 6 Li px + 17 0.276928 1 Li pz 15 -0.263011 1 Li px + 70 0.239538 5 Li px 130 -0.231155 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.032207D-01 + MO Center= -5.0D-01, -1.4D+00, -4.7D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.459329 5 Li py 129 -0.450571 7 Li py + 99 -0.189493 6 Li px 101 0.178246 6 Li pz + 70 -0.162323 5 Li px 125 -0.163017 7 Li py + 67 0.159852 5 Li py 130 0.159286 7 Li pz + 69 0.120298 5 Li s 127 -0.112698 7 Li s + + Vector 15 Occ=0.000000D+00 E=-9.219664D-02 + MO Center= 5.0D-01, -7.3D-01, 5.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.480784 6 Li s 14 -2.165763 1 Li s + 100 0.842633 6 Li py 43 -0.721984 3 H s + 150 0.638163 8 H s 12 -0.435299 1 Li py + 103 -0.398181 6 Li px 105 -0.380869 6 Li pz + 104 0.354617 6 Li py 17 -0.339045 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.800197D-02 + MO Center= 2.2D-02, -9.4D-01, 7.9D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.604741 6 Li s 33 -1.171068 2 H s + 53 -1.122172 4 H s 14 -0.818974 1 Li s + 72 0.525482 5 Li pz 128 0.517134 7 Li px + 69 0.509390 5 Li s 127 0.504236 7 Li s + 99 -0.465138 6 Li px 101 -0.423530 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.602155D-02 + MO Center= 3.9D-01, -1.2D+00, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.878296 5 Li s 131 -1.863979 7 Li s + 53 -1.340183 4 H s 33 1.307035 2 H s + 101 -0.842757 6 Li pz 99 0.803468 6 Li px + 17 0.508758 1 Li pz 70 -0.508522 5 Li px + 15 -0.489678 1 Li px 130 0.484296 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.473819D-02 + MO Center= 2.3D-02, -9.0D-01, 3.3D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.862412 6 Li s 73 -2.530363 5 Li s + 131 -2.370364 7 Li s 14 1.279857 1 Li s + 150 0.799106 8 H s 12 -0.776775 1 Li py + 43 -0.744190 3 H s 76 -0.663830 5 Li pz + 103 -0.641373 6 Li px 132 -0.638442 7 Li px + + Vector 19 Occ=0.000000D+00 E=-6.903262D-02 + MO Center= -8.8D-01, -1.2D+00, -8.5D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.411919 1 Li s 102 -1.421015 6 Li s + 131 -1.073135 7 Li s 17 0.991437 1 Li pz + 15 0.943200 1 Li px 33 -0.890033 2 H s + 73 -0.836781 5 Li s 53 -0.807839 4 H s + 10 -0.643652 1 Li s 13 0.550909 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.746476D-02 + MO Center= 1.9D+00, 5.5D-02, 1.8D+00, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.737503 6 Li s 14 8.515557 1 Li s + 15 1.211585 1 Li px 150 -1.157566 8 H s + 17 1.122570 1 Li pz 103 1.095635 6 Li px + 105 1.098696 6 Li pz 43 1.040642 3 H s + 33 -0.835147 2 H s 53 -0.808404 4 H s + + Vector 21 Occ=0.000000D+00 E=-6.257103D-02 + MO Center= -1.0D-01, 3.7D-01, -2.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.242497 6 Li s 73 -3.047031 5 Li s + 131 -2.775928 7 Li s 98 2.739267 6 Li s + 33 -1.725140 2 H s 53 -1.724444 4 H s + 43 -1.301262 3 H s 101 -0.936491 6 Li pz + 99 -0.917085 6 Li px 150 0.913008 8 H s + + Vector 22 Occ=0.000000D+00 E=-5.697842D-02 + MO Center= 6.8D-01, -3.3D-01, 5.7D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.345400 5 Li s 131 -5.215532 7 Li s + 105 1.822856 6 Li pz 103 -1.690679 6 Li px + 76 1.532106 5 Li pz 132 -1.515742 7 Li px + 101 1.340399 6 Li pz 99 -1.286174 6 Li px + 128 -0.848292 7 Li px 72 0.833471 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.343244D-02 + MO Center= -1.4D-01, -1.4D+00, 8.6D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.516902 6 Li s 14 -3.876969 1 Li s + 131 -2.061254 7 Li s 10 -1.860234 1 Li s + 103 -1.476503 6 Li px 73 -1.414622 5 Li s + 105 -1.301526 6 Li pz 150 0.676635 8 H s + 98 0.672750 6 Li s 99 -0.595964 6 Li px + + Vector 24 Occ=0.000000D+00 E=-5.136160D-02 + MO Center= 1.2D+00, -6.0D-01, 9.4D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.533160 6 Li s 14 -12.268177 1 Li s + 98 3.356718 6 Li s 103 -2.749701 6 Li px + 10 -2.690848 1 Li s 105 -2.641972 6 Li pz + 15 -2.117544 1 Li px 17 -2.052238 1 Li pz + 43 -1.603521 3 H s 150 1.599992 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.837736D-02 + MO Center= -1.4D+00, -1.7D-01, -1.3D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.787016 5 Li s 131 -3.663916 7 Li s + 76 1.462604 5 Li pz 132 -1.394843 7 Li px + 127 -1.233950 7 Li s 69 1.223521 5 Li s + 103 -1.057955 6 Li px 105 0.996032 6 Li pz + 72 0.944829 5 Li pz 128 -0.941593 7 Li px + + Vector 26 Occ=0.000000D+00 E=-4.722479D-02 + MO Center= -1.8D+00, -2.0D+00, -2.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.451385 1 Li s 73 -3.229409 5 Li s + 10 3.030883 1 Li s 131 -2.854119 7 Li s + 102 -2.798917 6 Li s 74 1.170266 5 Li px + 16 1.130263 1 Li py 134 1.094204 7 Li pz + 33 -1.029034 2 H s 17 1.018985 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.449850D-02 + MO Center= -5.9D-01, -2.2D+00, -4.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.090202 5 Li s 131 -6.951512 7 Li s + 105 1.834823 6 Li pz 103 -1.577204 6 Li px + 17 1.559986 1 Li pz 15 -1.341027 1 Li px + 75 -1.134361 5 Li py 133 1.068376 7 Li py + 134 1.065994 7 Li pz 74 -1.046692 5 Li px + + Vector 28 Occ=0.000000D+00 E=-4.250039D-02 + MO Center= 2.6D-01, -1.2D+00, 3.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.978681 7 Li s 73 5.847347 5 Li s + 103 -2.069148 6 Li px 105 1.994930 6 Li pz + 132 -1.648079 7 Li px 76 1.619775 5 Li pz + 134 1.009518 7 Li pz 74 -0.942654 5 Li px + 75 0.558371 5 Li py 133 -0.560309 7 Li py + + Vector 29 Occ=0.000000D+00 E=-3.630957D-02 + MO Center= -1.0D+00, -9.8D-01, -1.0D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.371548 1 Li s 73 -11.759348 5 Li s + 131 -11.478430 7 Li s 102 7.960769 6 Li s + 16 3.527385 1 Li py 76 -2.752057 5 Li pz + 132 -2.627990 7 Li px 98 2.050275 6 Li s + 134 1.574574 7 Li pz 74 1.552678 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.572377D-02 + MO Center= 5.1D-01, -1.2D+00, 6.0D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.826507 1 Li s 102 -15.358861 6 Li s + 73 -5.533145 5 Li s 131 -4.882055 7 Li s + 10 3.213849 1 Li s 15 2.941182 1 Li px + 103 2.908119 6 Li px 105 2.864529 6 Li pz + 17 2.610769 1 Li pz 104 2.404383 6 Li py + + Vector 31 Occ=0.000000D+00 E=-3.218019D-02 + MO Center= -3.2D-01, -1.7D+00, -3.6D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.786709 1 Li s 73 -10.729951 5 Li s + 131 -9.641058 7 Li s 102 -5.969333 6 Li s + 10 4.262533 1 Li s 15 3.721380 1 Li px + 98 -3.295047 6 Li s 17 3.214964 1 Li pz + 76 -2.657349 5 Li pz 132 -2.508501 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.024155D-02 + MO Center= -1.9D+00, -1.4D+00, -1.4D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.049043 1 Li s 131 -9.075104 7 Li s + 73 -4.940476 5 Li s 17 3.472840 1 Li pz + 132 -3.354886 7 Li px 76 -2.780475 5 Li pz + 15 1.744304 1 Li px 16 1.379416 1 Li py + 102 1.287491 6 Li s 104 1.216253 6 Li py + + Vector 33 Occ=0.000000D+00 E=-2.656121D-02 + MO Center= -8.3D-01, -1.0D+00, -1.2D+00, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 54.564572 5 Li s 131 -53.034404 7 Li s + 15 -23.275605 1 Li px 17 23.047561 1 Li pz + 74 -9.799715 5 Li px 134 9.663961 7 Li pz + 76 7.037251 5 Li pz 132 -6.545548 7 Li px + 75 -3.972916 5 Li py 133 3.892787 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.499131D-02 + MO Center= 2.2D-03, -1.8D+00, 4.6D-01, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 23.426068 5 Li s 131 -17.972567 7 Li s + 14 -8.354364 1 Li s 15 -6.625174 1 Li px + 103 -5.977228 6 Li px 17 5.742021 1 Li pz + 105 4.863097 6 Li pz 76 4.094460 5 Li pz + 132 -3.289004 7 Li px 102 2.848263 6 Li s + + Vector 35 Occ=0.000000D+00 E=-2.482256D-02 + MO Center= 8.0D-01, -4.8D-01, 6.8D-01, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.297740 1 Li s 131 -17.172586 7 Li s + 73 -9.028079 5 Li s 102 -8.935702 6 Li s + 98 4.119773 6 Li s 134 3.901176 7 Li pz + 74 3.665917 5 Li px 105 3.412084 6 Li pz + 132 -3.088773 7 Li px 53 -2.775947 4 H s + + Vector 36 Occ=0.000000D+00 E=-2.372359D-02 + MO Center= -1.4D+00, -7.4D-01, -1.5D+00, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 46.962591 6 Li s 14 -41.164268 1 Li s + 105 -7.671982 6 Li pz 17 -7.338166 1 Li pz + 103 -7.300098 6 Li px 15 -6.995450 1 Li px + 73 -4.231344 5 Li s 98 2.939324 6 Li s + 43 2.350770 3 H s 150 -2.354836 8 H s + + Vector 37 Occ=0.000000D+00 E=-2.194785D-02 + MO Center= -1.5D+00, -1.6D+00, -1.6D+00, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.775593 5 Li s 131 -26.331306 7 Li s + 17 17.222717 1 Li pz 15 -16.482045 1 Li px + 74 -6.094251 5 Li px 134 6.033924 7 Li pz + 103 2.895442 6 Li px 53 -2.628048 4 H s + 133 2.219047 7 Li py 33 2.168324 2 H s + + Vector 38 Occ=0.000000D+00 E=-2.082204D-02 + MO Center= 1.1D+00, -9.0D-01, 1.1D+00, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.926105 1 Li s 131 -18.411919 7 Li s + 73 -16.247712 5 Li s 102 12.735890 6 Li s + 98 -7.367528 6 Li s 10 4.755544 1 Li s + 134 4.422727 7 Li pz 74 3.943088 5 Li px + 16 3.764524 1 Li py 103 -3.395806 6 Li px + + Vector 39 Occ=0.000000D+00 E=-1.680108D-02 + MO Center= -5.3D-01, 1.8D-01, -7.3D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.329511 1 Li s 73 -19.225374 5 Li s + 131 -19.045759 7 Li s 102 13.785559 6 Li s + 10 -4.376103 1 Li s 74 4.207795 5 Li px + 134 4.179376 7 Li pz 76 -4.089220 5 Li pz + 132 -3.958827 7 Li px 16 3.879128 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.242112D-02 + MO Center= -1.4D-01, -8.9D-02, -1.1D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.515882 5 Li s 131 -13.553186 7 Li s + 69 -5.940481 5 Li s 17 5.889741 1 Li pz + 15 -5.840709 1 Li px 127 5.845724 7 Li s + 13 -4.356902 1 Li pz 11 4.281816 1 Li px + 134 3.411474 7 Li pz 74 -3.340935 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.134796D-02 + MO Center= -8.1D-01, -3.0D-01, -8.4D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.742611 1 Li s 131 -8.746033 7 Li s + 73 -8.608459 5 Li s 10 -5.954348 1 Li s + 102 5.058197 6 Li s 98 4.374322 6 Li s + 17 2.282789 1 Li pz 15 2.219973 1 Li px + 13 -2.119999 1 Li pz 11 -2.034832 1 Li px + + Vector 42 Occ=0.000000D+00 E=-2.988844D-03 + MO Center= -1.6D-01, -1.9D+00, -3.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.842789 1 Li s 102 -5.044109 6 Li s + 103 0.961635 6 Li px 105 0.963697 6 Li pz + 15 0.896178 1 Li px 73 -0.895456 5 Li s + 17 0.884427 1 Li pz 16 -0.867118 1 Li py + 53 0.861766 4 H s 100 0.852826 6 Li py + + Vector 43 Occ=0.000000D+00 E= 3.978595D-03 + MO Center= 1.2D+00, -1.1D-01, 9.5D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.955693 1 Li s 102 -26.194024 6 Li s + 103 4.647697 6 Li px 105 4.442172 6 Li pz + 69 3.696878 5 Li s 15 3.209842 1 Li px + 53 -3.091197 4 H s 127 3.093732 7 Li s + 98 2.925213 6 Li s 17 2.654987 1 Li pz + + Vector 44 Occ=0.000000D+00 E= 9.226516D-03 + MO Center= -8.4D-01, -5.8D-01, -1.2D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.815752 6 Li s 73 -7.294188 5 Li s + 14 -6.800177 1 Li s 131 5.484875 7 Li s + 17 -5.081457 1 Li pz 10 2.893847 1 Li s + 53 -2.481997 4 H s 98 2.313068 6 Li s + 127 -2.267361 7 Li s 128 -2.020931 7 Li px + + Vector 45 Occ=0.000000D+00 E= 9.966709D-03 + MO Center= -1.3D+00, -2.8D+00, -1.2D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.579400 1 Li px 17 -3.985652 1 Li pz + 105 2.770604 6 Li pz 102 -2.456470 6 Li s + 14 2.321444 1 Li s 131 2.324147 7 Li s + 73 -2.304958 5 Li s 127 2.010659 7 Li s + 103 -1.891475 6 Li px 69 -1.834313 5 Li s + + Vector 46 Occ=0.000000D+00 E= 1.029500D-02 + MO Center= -5.9D-01, -2.7D+00, -1.9D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.872763 5 Li s 131 -26.926906 7 Li s + 15 -13.595801 1 Li px 17 12.954205 1 Li pz + 33 -6.393658 2 H s 53 6.064827 4 H s + 69 -5.190656 5 Li s 127 4.764192 7 Li s + 74 -4.653574 5 Li px 134 4.631230 7 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.445420D-02 + MO Center= -8.7D-01, -4.1D-02, -6.0D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.720441 7 Li s 73 14.604370 5 Li s + 17 5.088023 1 Li pz 15 -4.937229 1 Li px + 33 -2.611941 2 H s 53 2.610396 4 H s + 134 2.576609 7 Li pz 74 -2.479826 5 Li px + 69 -2.403991 5 Li s 76 2.195486 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.836960D-02 + MO Center= 6.1D-01, -1.4D+00, 6.4D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.166525 6 Li s 131 -20.504689 7 Li s + 73 -20.199565 5 Li s 14 19.868068 1 Li s + 98 -5.939308 6 Li s 76 -4.986968 5 Li pz + 132 -4.961445 7 Li px 134 2.777700 7 Li pz + 103 -2.659924 6 Li px 105 -2.673089 6 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.295212D-02 + MO Center= -8.4D-01, -9.1D-01, -7.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.075946 1 Li s 102 -35.777935 6 Li s + 98 7.374607 6 Li s 17 6.394844 1 Li pz + 15 6.278669 1 Li px 10 -6.215668 1 Li s + 103 6.215471 6 Li px 105 5.902594 6 Li pz + 73 -3.829123 5 Li s 131 -3.690931 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.718215D-02 + MO Center= -3.1D-01, -1.3D+00, -1.5D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.968821 6 Li s 131 -4.880162 7 Li s + 73 -4.604611 5 Li s 14 2.494562 1 Li s + 98 1.793471 6 Li s 100 1.739564 6 Li py + 129 -1.279623 7 Li py 71 -1.264860 5 Li py + 128 -1.263994 7 Li px 133 1.265354 7 Li py + + Vector 51 Occ=0.000000D+00 E= 3.081685D-02 + MO Center= -2.0D-01, -1.1D+00, -8.0D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.974330 5 Li s 131 -13.012657 7 Li s + 105 3.471033 6 Li pz 103 -3.346264 6 Li px + 76 3.100672 5 Li pz 132 -3.100198 7 Li px + 69 -3.074134 5 Li s 127 3.026427 7 Li s + 17 2.848019 1 Li pz 15 -2.805057 1 Li px + + Vector 52 Occ=0.000000D+00 E= 3.253108D-02 + MO Center= -4.6D-01, -1.4D+00, -9.9D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 36.073004 5 Li s 131 -33.730592 7 Li s + 15 -15.458363 1 Li px 17 15.259700 1 Li pz + 53 -6.780597 4 H s 74 -6.248021 5 Li px + 134 5.788988 7 Li pz 33 5.640219 2 H s + 76 3.887608 5 Li pz 132 -3.507969 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.565049D-02 + MO Center= -8.2D-01, -2.4D+00, -3.7D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.705423 1 Li s 131 -13.355749 7 Li s + 102 -8.552219 6 Li s 73 -6.514298 5 Li s + 33 4.093975 2 H s 17 3.513175 1 Li pz + 98 -3.006165 6 Li s 134 2.893859 7 Li pz + 53 2.685512 4 H s 10 -2.510186 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.930995D-02 + MO Center= -1.4D+00, -8.0D-01, -1.3D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.717662 1 Li s 131 -14.140369 7 Li s + 73 -14.039752 5 Li s 10 -8.180920 1 Li s + 127 4.541818 7 Li s 69 4.320680 5 Li s + 134 3.428155 7 Li pz 74 3.348165 5 Li px + 16 2.961412 1 Li py 33 -2.677943 2 H s + + Vector 55 Occ=0.000000D+00 E= 5.384853D-02 + MO Center= -7.9D-02, -1.6D+00, -5.1D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -9.343355 6 Li s 33 8.726137 2 H s + 53 8.209002 4 H s 102 3.819915 6 Li s + 10 3.756504 1 Li s 99 2.581246 6 Li px + 69 -2.546958 5 Li s 127 -2.557036 7 Li s + 101 2.511287 6 Li pz 131 -1.915796 7 Li s + + Vector 56 Occ=0.000000D+00 E= 6.307269D-02 + MO Center= -2.5D-03, -9.4D-01, -1.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.825250 2 H s 53 -5.291168 4 H s + 69 4.661556 5 Li s 127 -4.405553 7 Li s + 73 -3.087489 5 Li s 131 2.093849 7 Li s + 72 1.756850 5 Li pz 128 -1.669500 7 Li px + 70 -1.488741 5 Li px 130 1.389022 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.344168D-02 + MO Center= -5.7D-01, -1.2D+00, -6.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.723105 4 H s 33 7.574165 2 H s + 10 -6.403267 1 Li s 14 3.706845 1 Li s + 11 -2.291553 1 Li px 13 -2.083441 1 Li pz + 73 -1.924489 5 Li s 94 -1.884000 6 Li s + 131 -1.770631 7 Li s 69 -1.747755 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.269527D-02 + MO Center= 8.9D-02, 1.2D+00, 2.5D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.975049 6 Li s 73 -6.832497 5 Li s + 14 -4.555319 1 Li s 53 4.408134 4 H s + 33 4.182928 2 H s 127 -3.623586 7 Li s + 150 -3.270255 8 H s 43 2.895687 3 H s + 103 -2.495701 6 Li px 105 -2.499885 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.382860D-02 + MO Center= -4.7D-01, -1.2D+00, -5.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 9.083395 7 Li s 73 -6.234044 5 Li s + 69 5.590147 5 Li s 13 4.422720 1 Li pz + 102 -4.426419 6 Li s 127 -4.244813 7 Li s + 15 4.060704 1 Li px 11 -3.640706 1 Li px + 17 -3.611687 1 Li pz 70 -2.084672 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.249737D-02 + MO Center= 2.1D-01, 1.3D+00, 2.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.611753 1 Li s 102 -10.212300 6 Li s + 98 -4.088270 6 Li s 43 -3.445369 3 H s + 150 3.388259 8 H s 10 3.216491 1 Li s + 42 1.831398 3 H s 149 -1.805708 8 H s + 17 1.649000 1 Li pz 15 1.577536 1 Li px + + Vector 61 Occ=0.000000D+00 E= 9.845836D-02 + MO Center= -3.8D-01, -1.1D+00, -3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.126891 2 H s 53 -3.957025 4 H s + 69 1.430091 5 Li s 127 -1.310507 7 Li s + 73 -0.876305 5 Li s 95 0.625888 6 Li px + 131 0.625956 7 Li s 87 -0.622463 5 Li dyz + 142 0.622522 7 Li dxy 72 0.589972 5 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.167340D-01 + MO Center= -7.5D-01, -1.3D+00, -7.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.291026 2 H s 127 -4.292859 7 Li s + 69 4.263907 5 Li s 53 -3.681777 4 H s + 73 -3.220094 5 Li s 131 3.001370 7 Li s + 11 -2.628864 1 Li px 13 2.536339 1 Li pz + 15 1.393048 1 Li px 17 -1.385824 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.241462D-01 + MO Center= -9.1D-02, -1.4D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -4.373962 2 H s 10 4.304086 1 Li s + 53 -4.103855 4 H s 94 1.582976 6 Li s + 13 1.440162 1 Li pz 102 -1.443979 6 Li s + 11 1.124182 1 Li px 95 -1.094878 6 Li px + 131 1.053425 7 Li s 97 -0.984351 6 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.325562D-01 + MO Center= -4.1D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.859684 2 H s 98 -1.657284 6 Li s + 53 1.393853 4 H s 102 -1.314421 6 Li s + 10 1.009591 1 Li s 127 -0.957138 7 Li s + 69 -0.919628 5 Li s 14 0.844550 1 Li s + 99 0.762095 6 Li px 101 0.710916 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.340020D-01 + MO Center= -3.8D-01, -1.2D+00, -1.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.059107 4 H s 33 4.701667 2 H s + 11 1.720412 1 Li px 13 -1.568799 1 Li pz + 65 0.907387 5 Li s 97 -0.863830 6 Li pz + 123 -0.846487 7 Li s 95 0.791790 6 Li px + 127 0.787790 7 Li s 144 -0.749672 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.448956D-01 + MO Center= -6.5D-01, -1.0D+00, -6.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.592054 4 H s 33 3.236236 2 H s + 98 -2.960677 6 Li s 10 1.293568 1 Li s + 84 1.131229 5 Li dxy 145 1.132570 7 Li dyz + 69 -0.979094 5 Li s 94 -0.959597 6 Li s + 127 -0.885725 7 Li s 6 -0.723519 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.688906D-01 + MO Center= -3.9D-01, -1.0D+00, -3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.778563 6 Li s 14 -2.735039 1 Li s + 98 -2.133031 6 Li s 10 2.082584 1 Li s + 53 0.970587 4 H s 33 0.890078 2 H s + 142 -0.877335 7 Li dxy 87 -0.825180 5 Li dyz + 11 0.731115 1 Li px 103 -0.727405 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.785887D-01 + MO Center= 1.6D-01, -1.3D+00, 7.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.573486 2 H s 53 -1.519241 4 H s + 52 -1.145866 4 H s 32 1.085990 2 H s + 87 -1.055899 5 Li dyz 73 -0.992163 5 Li s + 116 -0.988699 6 Li dyz 142 0.973922 7 Li dxy + 113 0.950559 6 Li dxy 131 0.879496 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.024821D-01 + MO Center= -9.9D-02, -1.2D+00, -9.1D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.515864 7 Li s 69 2.435598 5 Li s + 98 -2.285207 6 Li s 10 -2.081670 1 Li s + 128 1.058349 7 Li px 72 1.046219 5 Li pz + 85 -1.029962 5 Li dxz 101 1.033106 6 Li pz + 143 -1.032837 7 Li dxz 99 1.013247 6 Li px + + Vector 70 Occ=0.000000D+00 E= 2.200466D-01 + MO Center= -3.7D-01, -1.6D+00, -5.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.917659 4 H s 33 9.369675 2 H s + 98 -6.924190 6 Li s 69 -2.664269 5 Li s + 127 -2.652812 7 Li s 94 -2.635745 6 Li s + 6 -2.560648 1 Li s 65 -2.030240 5 Li s + 102 2.001470 6 Li s 123 -1.790321 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.233654D-01 + MO Center= 4.5D-01, -1.3D+00, 4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.704707 6 Li s 14 -5.114242 1 Li s + 53 -5.094304 4 H s 33 -3.968934 2 H s + 131 3.570875 7 Li s 73 2.804285 5 Li s + 52 -1.816030 4 H s 94 1.820059 6 Li s + 102 -1.750966 6 Li s 101 -1.412566 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.278697D-01 + MO Center= -5.3D-01, -1.5D+00, -3.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.518155 2 H s 73 -4.492312 5 Li s + 131 3.776078 7 Li s 53 -3.313477 4 H s + 15 2.335781 1 Li px 17 -2.337765 1 Li pz + 32 1.619976 2 H s 9 -1.455605 1 Li pz + 95 1.364920 6 Li px 7 1.283644 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.408317D-01 + MO Center= -1.7D-01, -1.2D+00, -4.2D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.720267 2 H s 53 -4.018757 4 H s + 127 -3.412989 7 Li s 69 3.340235 5 Li s + 32 2.196659 2 H s 52 -1.976612 4 H s + 73 -1.535496 5 Li s 124 -1.444854 7 Li px + 123 -1.393864 7 Li s 68 1.335944 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.570021D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.053523 2 H s 52 -2.029913 4 H s + 33 1.838132 2 H s 53 -1.544954 4 H s + 24 1.365121 1 Li dxx 29 -1.339584 1 Li dzz + 95 0.877327 6 Li px 25 -0.821028 1 Li dxy + 68 0.806644 5 Li pz 124 -0.799401 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.579199D-01 + MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.742500 1 Li s 102 -3.639596 6 Li s + 28 1.532336 1 Li dyz 25 1.492223 1 Li dxy + 113 1.386694 6 Li dxy 116 1.371257 6 Li dyz + 53 -0.915823 4 H s 32 0.862543 2 H s + 33 -0.844332 2 H s 52 0.821673 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.759172D-01 + MO Center= 4.1D-01, -1.2D+00, 9.3D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.219382 6 Li s 94 -5.447063 6 Li s + 14 -5.254065 1 Li s 52 4.441380 4 H s + 53 4.286234 4 H s 97 3.829773 6 Li pz + 32 3.803488 2 H s 95 3.717215 6 Li px + 33 3.637086 2 H s 65 -3.004329 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.908697D-01 + MO Center= -2.2D-02, -1.3D+00, -6.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.497588 1 Li s 102 -9.876706 6 Li s + 53 6.308537 4 H s 52 4.917365 4 H s + 10 -4.666914 1 Li s 95 -4.547979 6 Li px + 131 -4.485158 7 Li s 6 -3.686589 1 Li s + 7 -3.602810 1 Li px 9 -3.151055 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.937204D-01 + MO Center= -8.2D-01, -1.4D+00, -1.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.886928 1 Li s 33 8.026439 2 H s + 102 -6.234216 6 Li s 32 6.078759 2 H s + 73 -5.781801 5 Li s 97 -4.270498 6 Li pz + 53 -3.976027 4 H s 10 -3.681240 1 Li s + 52 -3.344614 4 H s 124 -3.280213 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.150078D-01 + MO Center= -7.0D-01, -1.1D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.533653 5 Li s 131 -5.335942 7 Li s + 15 -2.418345 1 Li px 17 2.430415 1 Li pz + 127 2.368555 7 Li s 69 -2.349745 5 Li s + 13 -1.387269 1 Li pz 11 1.368862 1 Li px + 7 1.344451 1 Li px 9 -1.350640 1 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.341360D-01 + MO Center= -7.7D-01, -8.2D-01, -5.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.253629 1 Li s 131 -6.986184 7 Li s + 73 -6.662444 5 Li s 10 -3.592346 1 Li s + 102 3.069484 6 Li s 123 2.882701 7 Li s + 65 2.666542 5 Li s 127 2.006349 7 Li s + 26 1.834003 1 Li dxz 69 1.684688 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.419669D-01 + MO Center= 2.2D-01, 2.1D+00, 2.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.119782 6 Li s 14 -4.209790 1 Li s + 33 3.139783 2 H s 53 2.874952 4 H s + 98 -2.850941 6 Li s 95 1.716072 6 Li px + 97 1.571811 6 Li pz 94 -1.522623 6 Li s + 42 1.330606 3 H s 103 -1.262848 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.557876D-01 + MO Center= -2.2D-01, -8.8D-01, -1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.221678 1 Li s 10 2.947249 1 Li s + 33 2.623504 2 H s 53 2.547783 4 H s + 73 2.341092 5 Li s 131 2.204944 7 Li s + 6 2.002808 1 Li s 102 -1.700109 6 Li s + 69 -1.687921 5 Li s 127 -1.619555 7 Li s + + Vector 83 Occ=0.000000D+00 E= 3.600049D-01 + MO Center= -3.2D-01, -8.9D-01, -2.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.892136 7 Li s 73 11.806546 5 Li s + 33 4.875199 2 H s 53 -4.748616 4 H s + 17 4.604667 1 Li pz 15 -4.491770 1 Li px + 32 2.452921 2 H s 52 -2.398019 4 H s + 123 2.181816 7 Li s 65 -2.108820 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.670922D-01 + MO Center= -5.6D-01, -4.4D-01, -1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.046744 1 Li s 102 -3.738256 6 Li s + 33 -2.962362 2 H s 53 -2.730656 4 H s + 73 -1.817847 5 Li s 131 -1.607697 7 Li s + 69 1.244972 5 Li s 112 1.239902 6 Li dxx + 117 1.169810 6 Li dzz 6 -1.093547 1 Li s + + Vector 85 Occ=0.000000D+00 E= 3.686662D-01 + MO Center= -4.6D-01, -1.1D+00, -8.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.196974 5 Li py 125 -1.103225 7 Li py + 73 0.935215 5 Li s 63 -0.908715 5 Li py + 71 -0.867995 5 Li py 131 -0.851841 7 Li s + 121 0.824228 7 Li py 129 0.804189 7 Li py + 127 -0.619306 7 Li s 69 0.601402 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.748942D-01 + MO Center= -4.2D-01, -8.7D-01, -4.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.677038 1 Li s 73 -3.217782 5 Li s + 131 -2.909894 7 Li s 98 -2.569922 6 Li s + 94 -2.444684 6 Li s 53 1.744572 4 H s + 33 1.671702 2 H s 10 1.055956 1 Li s + 52 0.936238 4 H s 32 0.916528 2 H s + + Vector 87 Occ=0.000000D+00 E= 3.860271D-01 + MO Center= -6.6D-01, -1.1D+00, -9.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.998238 6 Li s 131 -2.894050 7 Li s + 73 -2.703274 5 Li s 94 -2.248537 6 Li s + 53 -2.196722 4 H s 115 1.776354 6 Li dyy + 117 1.753799 6 Li dzz 33 -1.659773 2 H s + 112 1.628735 6 Li dxx 98 -1.511647 6 Li s + + Vector 88 Occ=0.000000D+00 E= 3.886409D-01 + MO Center= 3.5D-01, -1.2D+00, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.807328 4 H s 33 2.784087 2 H s + 13 -0.957618 1 Li pz 102 -0.831357 6 Li s + 66 -0.802277 5 Li px 88 0.790167 5 Li dzz + 112 -0.710027 6 Li dxx 101 -0.687497 6 Li pz + 51 -0.666746 4 H s 11 0.650713 1 Li px + + Vector 89 Occ=0.000000D+00 E= 3.917255D-01 + MO Center= 6.1D-01, -1.2D+00, 6.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.440119 6 Li py 14 1.416012 1 Li s + 102 -1.388842 6 Li s 33 -1.183627 2 H s + 92 -1.086550 6 Li py 100 -1.065580 6 Li py + 98 0.760826 6 Li s 65 -0.740365 5 Li s + 8 -0.704508 1 Li py 123 -0.697395 7 Li s + + Vector 90 Occ=0.000000D+00 E= 4.118287D-01 + MO Center= -6.2D-01, -1.3D+00, -6.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.145888 4 H s 53 1.994086 4 H s + 97 1.719332 6 Li pz 73 1.284366 5 Li s + 8 1.167496 1 Li py 95 -1.142823 6 Li px + 32 -1.124949 2 H s 66 1.001675 5 Li px + 33 -0.925245 2 H s 126 -0.882482 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.123746D-01 + MO Center= -5.9D-01, -1.3D+00, -5.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.400693 2 H s 33 2.317364 2 H s + 95 1.859327 6 Li px 97 -1.745410 6 Li pz + 52 -1.721034 4 H s 53 -1.467349 4 H s + 131 1.315482 7 Li s 126 1.185197 7 Li pz + 66 -1.115484 5 Li px 8 0.973505 1 Li py + + Vector 92 Occ=0.000000D+00 E= 4.198921D-01 + MO Center= -1.1D-01, -1.5D+00, -7.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.141620 2 H s 95 3.101609 6 Li px + 26 3.084991 1 Li dxz 97 2.628740 6 Li pz + 114 -2.527917 6 Li dxz 53 2.457284 4 H s + 7 2.331503 1 Li px 9 2.296270 1 Li pz + 112 -2.148384 6 Li dxx 117 -1.898463 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.552003D-01 + MO Center= -5.7D-01, -1.3D+00, -7.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.954468 2 H s 53 5.493133 4 H s + 26 -3.927394 1 Li dxz 98 -3.452613 6 Li s + 32 3.201107 2 H s 68 -3.075912 5 Li pz + 52 3.037716 4 H s 124 -2.904665 7 Li px + 88 -2.513742 5 Li dzz 83 -2.464906 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.631332D-01 + MO Center= 6.6D-01, 4.2D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.364061 5 Li s 131 -2.306324 7 Li s + 15 -0.741345 1 Li px 17 0.732798 1 Li pz + 154 -0.409767 8 H px 47 -0.406135 3 H px + 156 0.404897 8 H pz 49 0.401212 3 H pz + 76 0.386738 5 Li pz 132 -0.374706 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.713255D-01 + MO Center= -7.8D-01, -1.5D+00, -7.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.768618 4 H s 32 4.681441 2 H s + 9 -4.071297 1 Li pz 7 3.989872 1 Li px + 131 3.490828 7 Li s 73 -3.471363 5 Li s + 13 2.333867 1 Li pz 11 -2.314863 1 Li px + 127 -2.251971 7 Li s 17 -2.175508 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.779588D-01 + MO Center= -5.0D-01, -7.9D-01, -5.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.348477 6 Li s 33 -4.074554 2 H s + 32 -3.997690 2 H s 52 -3.933510 4 H s + 24 3.744645 1 Li dxx 29 3.742642 1 Li dzz + 53 -3.670460 4 H s 9 3.353756 1 Li pz + 7 3.303491 1 Li px 114 -2.216303 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.949631D-01 + MO Center= 4.5D-01, 3.0D+00, 4.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.887793 6 Li s 33 -2.565043 2 H s + 53 -2.545643 4 H s 102 -2.348591 6 Li s + 24 -1.808160 1 Li dxx 29 -1.791750 1 Li dzz + 95 -1.773406 6 Li px 97 -1.688715 6 Li pz + 7 -1.502880 1 Li px 9 -1.411156 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.080268D-01 + MO Center= -5.1D-01, -1.2D+00, 1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.133664 7 Li s 7 -2.701012 1 Li px + 9 2.526851 1 Li pz 65 -2.365151 5 Li s + 141 -2.341943 7 Li dxx 95 -2.259308 6 Li px + 146 -2.174713 7 Li dzz 124 -2.077159 7 Li px + 126 1.900772 7 Li pz 88 1.860226 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.138065D-01 + MO Center= 4.6D-01, -1.3D+00, -5.1D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.121903 4 H s 32 3.592158 2 H s + 117 -3.585278 6 Li dzz 97 3.513157 6 Li pz + 112 -3.162598 6 Li dxx 95 2.868935 6 Li px + 65 -2.653391 5 Li s 26 2.049892 1 Li dxz + 6 2.024849 1 Li s 53 1.917010 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.339593D-01 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.535280 6 Li s 14 -5.759245 1 Li s + 149 3.818878 8 H s 42 -3.750336 3 H s + 150 -3.285510 8 H s 43 3.142165 3 H s + 73 -1.427281 5 Li s 103 -1.289351 6 Li px + 105 -1.279796 6 Li pz 131 -1.229453 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.781096D-01 + MO Center= 3.5D-01, -1.6D+00, -3.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.945093 4 H s 32 -5.580629 2 H s + 65 -2.308868 5 Li s 97 2.182055 6 Li pz + 68 -2.006021 5 Li pz 95 -1.986992 6 Li px + 123 1.896515 7 Li s 124 1.491056 7 Li px + 51 -1.458873 4 H s 112 1.310904 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.875853D-01 + MO Center= -3.6D-01, -1.6D+00, 3.8D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.270406 2 H s 94 -4.207999 6 Li s + 52 3.839248 4 H s 6 -3.153830 1 Li s + 98 2.590419 6 Li s 102 -2.490721 6 Li s + 53 -2.085931 4 H s 24 2.070448 1 Li dxx + 33 -2.046630 2 H s 29 2.033294 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.850405D-01 + MO Center= -4.5D-02, -1.3D+00, 1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.934414 2 H s 52 -2.713356 4 H s + 73 1.987851 5 Li s 131 -1.918955 7 Li s + 123 -1.242790 7 Li s 69 -1.191636 5 Li s + 65 1.170145 5 Li s 127 1.061216 7 Li s + 15 -0.892976 1 Li px 17 0.888795 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.157241D-01 + MO Center= 1.3D-01, -1.3D+00, -7.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.956852 4 H s 94 -2.708283 6 Li s + 32 2.430745 2 H s 14 -1.758485 1 Li s + 65 -1.262103 5 Li s 97 1.176309 6 Li pz + 68 -1.151175 5 Li pz 123 -1.092342 7 Li s + 124 -1.089487 7 Li px 95 1.031196 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.663823D-01 + MO Center= -3.1D-01, -1.5D+00, -4.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.587102 2 H s 52 -3.408723 4 H s + 7 1.991523 1 Li px 9 -1.868664 1 Li pz + 24 1.527791 1 Li dxx 29 -1.381196 1 Li dzz + 95 1.248864 6 Li px 33 1.058688 2 H s + 97 -1.038274 6 Li pz 57 0.899977 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.005440D-01 + MO Center= 7.6D-02, -1.4D+00, 2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.145424 5 Li s 123 -0.936156 7 Li s + 117 -0.917999 6 Li dzz 112 0.854751 6 Li dxx + 95 -0.837322 6 Li px 37 -0.816541 2 H px + 59 0.741780 4 H pz 127 -0.711467 7 Li s + 97 0.638223 6 Li pz 69 0.606707 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.160825D-01 + MO Center= -1.9D-01, -1.3D+00, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.359619 1 Li s 32 -2.253724 2 H s + 52 -2.122496 4 H s 53 2.095013 4 H s + 102 1.961388 6 Li s 33 1.908105 2 H s + 98 -1.804503 6 Li s 9 1.275429 1 Li pz + 14 -1.141840 1 Li s 7 1.097071 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.267443D-01 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.498269 6 Li s 98 -0.881318 6 Li s + 148 -0.749402 8 H s 41 -0.737943 3 H s + 73 -0.688984 5 Li s 49 0.658431 3 H pz + 131 -0.660251 7 Li s 47 0.651869 3 H px + 156 -0.651923 8 H pz 154 -0.645413 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.490070D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853430 3 H px 154 -0.851129 8 H px + 49 -0.843535 3 H pz 156 0.841286 8 H pz + 127 0.169289 7 Li s 69 -0.168275 5 Li s + 73 -0.091763 5 Li s 17 -0.076079 1 Li pz + 15 0.075384 1 Li px 131 0.075141 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.513866D-01 + MO Center= 6.7D-01, 4.2D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.194773 8 H py 48 1.186541 3 H py + 98 -0.900693 6 Li s 10 0.541836 1 Li s + 33 0.456161 2 H s 53 0.424326 4 H s + 14 -0.414244 1 Li s 9 0.226644 1 Li pz + 32 -0.226340 2 H s 52 -0.222480 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.735191D-01 + MO Center= -8.2D-02, -1.3D+00, -1.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.933798 5 Li s 123 1.576938 7 Li s + 33 -1.474409 2 H s 53 -1.348531 4 H s + 94 -1.196357 6 Li s 69 1.071348 5 Li s + 127 1.066889 7 Li s 115 0.969410 6 Li dyy + 6 -0.730997 1 Li s 83 -0.699728 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.071555D+00 + MO Center= -1.6D+00, -9.5D-01, 3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.130052 7 Li dyz 136 0.825289 7 Li dxy + 32 -0.745336 2 H s 78 -0.712281 5 Li dxy + 33 -0.647942 2 H s 52 0.552359 4 H s + 81 -0.543391 5 Li dyz 145 -0.507457 7 Li dyz + 142 -0.418729 7 Li dxy 140 -0.414065 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.078503D+00 + MO Center= -2.1D+00, -9.6D-01, 8.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.856321 7 Li dxz 138 -0.777646 7 Li dyy + 73 0.681435 5 Li s 6 0.646288 1 Li s + 139 0.640935 7 Li dyz 140 0.575328 7 Li dzz + 144 0.411781 7 Li dyy 98 0.408242 6 Li s + 80 -0.402674 5 Li dyy 77 0.393903 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.079712D+00 + MO Center= -1.1D-01, -9.5D-01, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402062 1 Li s 78 -1.157441 5 Li dxy + 139 -1.090911 7 Li dyz 33 0.916426 2 H s + 53 0.800509 4 H s 81 -0.731813 5 Li dyz + 102 -0.705785 6 Li s 52 0.670589 4 H s + 98 -0.640196 6 Li s 84 0.554250 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081973D+00 + MO Center= 1.1D+00, -9.5D-01, -2.5D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.077803 5 Li dxy 79 0.983763 5 Li dxz + 131 0.887251 7 Li s 53 -0.790625 4 H s + 80 -0.658214 5 Li dyy 84 -0.536692 5 Li dxy + 85 -0.509985 5 Li dxz 137 -0.505026 7 Li dxz + 13 -0.497195 1 Li pz 14 -0.474266 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.110276D+00 + MO Center= -1.7D+00, -1.0D+00, 7.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.271524 2 H s 32 0.959720 2 H s + 136 -0.930425 7 Li dxy 135 -0.747816 7 Li dxx + 144 -0.642717 7 Li dyy 95 0.636384 6 Li px + 65 -0.630575 5 Li s 139 0.591898 7 Li dyz + 142 0.552294 7 Li dxy 52 -0.548574 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.115113D+00 + MO Center= 6.6D-01, -1.0D+00, -1.7D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.640787 4 H s 98 -1.095592 6 Li s + 52 1.074459 4 H s 81 -1.059220 5 Li dyz + 82 -0.719581 5 Li dzz 87 0.703995 5 Li dyz + 14 -0.681011 1 Li s 97 0.653997 6 Li pz + 78 0.637364 5 Li dxy 117 -0.592840 6 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.119032D+00 + MO Center= -3.5D-01, -1.1D+00, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.857382 1 Li s 14 -3.343136 1 Li s + 10 2.105990 1 Li s 123 -2.097589 7 Li s + 65 -1.836366 5 Li s 98 -1.649258 6 Li s + 102 1.325144 6 Li s 94 -1.209988 6 Li s + 27 -1.176749 1 Li dyy 131 1.078533 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.125131D+00 + MO Center= -1.1D+00, -1.2D+00, 9.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.971001 2 H s 123 -2.830495 7 Li s + 94 -2.348413 6 Li s 32 2.106279 2 H s + 98 -1.765017 6 Li s 73 -1.721541 5 Li s + 102 1.251957 6 Li s 95 1.202757 6 Li px + 14 1.176790 1 Li s 10 -1.164018 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.127582D+00 + MO Center= 9.7D-01, -1.2D+00, -1.1D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.802635 4 H s 65 -3.602007 5 Li s + 52 2.275680 4 H s 94 -1.570563 6 Li s + 131 -1.527191 7 Li s 69 -1.377818 5 Li s + 97 1.324747 6 Li pz 98 -1.227526 6 Li s + 123 1.223961 7 Li s 83 1.094059 5 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.144708D+00 + MO Center= 6.9D-01, -1.4D+00, 7.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.413868 6 Li dxy 110 1.203781 6 Li dyz + 14 -1.076320 1 Li s 102 1.027526 6 Li s + 113 -0.901522 6 Li dxy 116 -0.794223 6 Li dyz + 32 0.648157 2 H s 127 -0.565838 7 Li s + 94 -0.537517 6 Li s 52 0.472380 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.149971D+00 + MO Center= -7.2D-01, -1.1D+00, -6.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.677198 7 Li s 73 1.633938 5 Li s + 127 0.998628 7 Li s 69 -0.983443 5 Li s + 7 0.949786 1 Li px 9 -0.953485 1 Li pz + 85 0.906596 5 Li dxz 143 -0.906428 7 Li dxz + 79 -0.780465 5 Li dxz 137 0.770481 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.157633D+00 + MO Center= -9.5D-01, -1.6D+00, -9.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331291 1 Li dxy 22 1.307322 1 Li dyz + 33 -0.991584 2 H s 32 -0.956335 2 H s + 52 -0.896364 4 H s 53 -0.787445 4 H s + 25 -0.770767 1 Li dxy 28 -0.747957 1 Li dyz + 124 0.499297 7 Li px 14 -0.485923 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.161419D+00 + MO Center= 8.4D-01, -1.4D+00, 8.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.793347 4 H s 33 -1.560696 2 H s + 110 1.459529 6 Li dyz 52 1.306368 4 H s + 107 -1.206030 6 Li dxy 32 -1.061221 2 H s + 116 -0.807536 6 Li dyz 69 -0.724887 5 Li s + 113 0.666195 6 Li dxy 68 -0.661153 5 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.166639D+00 + MO Center= 2.4D-01, -1.5D+00, 2.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.490302 1 Li s 94 2.265988 6 Li s + 108 1.547011 6 Li dxz 14 -1.391914 1 Li s + 114 -1.051819 6 Li dxz 112 -0.970396 6 Li dxx + 117 -0.971158 6 Li dzz 10 -0.871979 1 Li s + 115 -0.795911 6 Li dyy 21 -0.758913 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.193097D+00 + MO Center= -2.2D-01, -1.5D+00, -2.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.021990 6 Li s 6 -5.090682 1 Li s + 14 2.534011 1 Li s 27 1.862088 1 Li dyy + 115 -1.823772 6 Li dyy 102 -1.801864 6 Li s + 10 -1.779009 1 Li s 98 1.456537 6 Li s + 117 -1.357553 6 Li dzz 112 -1.334328 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.207892D+00 + MO Center= -9.9D-01, -1.6D+00, -9.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.373302 1 Li dxy 22 -1.352055 1 Li dyz + 65 1.291072 5 Li s 73 -1.267393 5 Li s + 131 1.213429 7 Li s 123 -1.170112 7 Li s + 25 -1.064638 1 Li dxy 28 1.057059 1 Li dyz + 53 -0.714941 4 H s 33 0.655581 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.265050D+00 + MO Center= -8.4D-01, -1.5D+00, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.206281 7 Li s 73 -1.050762 5 Li s + 32 0.949464 2 H s 23 -0.904571 1 Li dzz + 18 0.869397 1 Li dxx 52 -0.840496 4 H s + 53 0.740627 4 H s 17 -0.726424 1 Li pz + 33 -0.705463 2 H s 15 0.696305 1 Li px + + Vector 129 Occ=0.000000D+00 E= 1.290815D+00 + MO Center= -7.3D-01, -1.5D+00, -8.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.244972 5 Li s 123 4.230087 7 Li s + 94 -3.300599 6 Li s 14 3.282740 1 Li s + 26 1.630647 1 Li dxz 73 -1.599278 5 Li s + 131 -1.492564 7 Li s 20 -1.376609 1 Li dxz + 115 1.282688 6 Li dyy 117 1.226793 6 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.339890D+00 + MO Center= 6.8D-01, 4.3D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.541603 3 H s 148 -6.538962 8 H s + 49 2.877018 3 H pz 156 2.878759 8 H pz + 47 2.844243 3 H px 154 2.846102 8 H px + 102 -1.661685 6 Li s 14 1.303567 1 Li s + 149 -1.052039 8 H s 42 1.044478 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.375374D+00 + MO Center= -3.9D-01, -1.3D+00, -2.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.177504 7 Li s 65 5.449316 5 Li s + 146 -2.316323 7 Li dzz 144 -2.236889 7 Li dyy + 141 -2.096063 7 Li dxx 83 -2.059700 5 Li dxx + 86 -1.989801 5 Li dyy 88 -1.842939 5 Li dzz + 98 -1.807829 6 Li s 135 -1.474817 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.413472D+00 + MO Center= -9.4D-02, -1.2D+00, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.439064 5 Li s 123 -11.429564 7 Li s + 83 -4.361858 5 Li dxx 88 -4.314685 5 Li dzz + 86 -4.172869 5 Li dyy 146 4.008396 7 Li dzz + 141 3.960792 7 Li dxx 144 3.821164 7 Li dyy + 82 -2.362310 5 Li dzz 61 -2.212808 5 Li s + + Vector 133 Occ=0.000000D+00 E= 1.459527D+00 + MO Center= -7.3D-01, -1.0D+00, -4.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.227366 7 Li s 65 12.974107 5 Li s + 141 -5.267366 7 Li dxx 88 -4.837166 5 Li dzz + 146 -4.781315 7 Li dzz 144 -4.721520 7 Li dyy + 83 -4.363804 5 Li dxx 86 -4.327859 5 Li dyy + 6 4.305036 1 Li s 33 2.875252 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.481365D+00 + MO Center= -7.0D-02, -1.2D+00, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.155112 5 Li s 123 -10.479844 7 Li s + 88 -3.935402 5 Li dzz 141 3.658307 7 Li dxx + 83 -3.631881 5 Li dxx 86 -3.531396 5 Li dyy + 146 3.407552 7 Li dzz 144 3.305639 7 Li dyy + 80 -2.008165 5 Li dyy 77 -1.984981 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.515837D+00 + MO Center= 3.8D-01, -1.5D+00, 3.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.995440 6 Li s 6 11.771626 1 Li s + 112 -6.767314 6 Li dxx 117 -6.726673 6 Li dzz + 115 -6.220377 6 Li dyy 29 -4.073572 1 Li dzz + 24 -4.038187 1 Li dxx 27 -3.835493 1 Li dyy + 65 -3.481928 5 Li s 109 -3.497393 6 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.576350D+00 + MO Center= -4.6D-01, -1.6D+00, -4.6D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.306061 1 Li s 94 -11.404161 6 Li s + 24 -7.299233 1 Li dxx 29 -7.281567 1 Li dzz + 27 -6.340827 1 Li dyy 112 4.677022 6 Li dxx + 117 4.633719 6 Li dzz 115 3.907011 6 Li dyy + 21 -3.702423 1 Li dyy 2 -3.507717 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.239958D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.239843 6 Li s 14 -1.459622 1 Li s + 41 -1.442500 3 H s 148 -1.397393 8 H s + 40 1.127292 3 H s 147 1.115653 8 H s + 42 1.018695 3 H s 149 1.011393 8 H s + 98 -0.650414 6 Li s 33 0.522218 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366866D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.721036 8 H s 41 3.701999 3 H s + 102 3.465625 6 Li s 14 -2.290631 1 Li s + 149 2.021089 8 H s 42 -1.996019 3 H s + 150 -1.477422 8 H s 43 1.427923 3 H s + 147 1.105515 8 H s 40 -1.092090 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.389458D+00 + MO Center= 9.0D-02, -1.5D+00, -5.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.047762 4 H s 32 3.927969 2 H s + 51 -2.160978 4 H s 31 -2.064701 2 H s + 50 1.207755 4 H s 30 1.152904 2 H s + 68 -1.010433 5 Li pz 124 -0.971958 7 Li px + 95 0.864243 6 Li px 97 0.804184 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.416751D+00 + MO Center= 6.1D-03, -1.5D+00, 6.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.235881 2 H s 52 -3.990341 4 H s + 31 -2.144915 2 H s 51 2.042964 4 H s + 30 1.202618 2 H s 95 1.170755 6 Li px + 50 -1.147960 4 H s 97 -1.081052 6 Li pz + 124 -0.957858 7 Li px 68 0.912954 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233638D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.609947 6 Li s 41 -0.553516 3 H s + 148 -0.549662 8 H s 46 -0.525179 3 H pz + 153 0.525154 8 H pz 44 -0.519179 3 H px + 151 0.519210 8 H px 49 0.390314 3 H pz + 156 -0.391164 8 H pz 47 0.385867 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540345D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.914544 5 Li s 131 -0.904597 7 Li s + 44 0.593116 3 H px 151 0.594116 8 H px + 46 -0.586274 3 H pz 153 -0.587177 8 H pz + 15 -0.313892 1 Li px 17 0.313436 1 Li pz + 47 -0.285569 3 H px 154 -0.285411 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558424D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.087185 6 Li s 45 -0.839877 3 H py + 152 -0.833276 8 H py 33 -0.803906 2 H s + 53 -0.791315 4 H s 48 0.412557 3 H py + 155 0.409069 8 H py 94 0.296762 6 Li s + 99 -0.289452 6 Li px 101 -0.280427 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.702700D+00 + MO Center= 3.9D-03, -1.5D+00, 3.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.886206 2 H py 55 -0.861166 4 H py + 52 0.637539 4 H s 32 -0.601473 2 H s + 38 -0.564052 2 H py 58 0.550670 4 H py + 131 0.341248 7 Li s 73 -0.319866 5 Li s + 33 -0.284304 2 H s 53 0.267982 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.732669D+00 + MO Center= 7.0D-02, -1.4D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.894928 4 H py 35 0.869951 2 H py + 52 -0.815643 4 H s 32 -0.767084 2 H s + 33 -0.599846 2 H s 53 -0.595196 4 H s + 58 -0.593312 4 H py 38 -0.574254 2 H py + 14 0.453351 1 Li s 6 0.401371 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819462D+00 + MO Center= 1.4D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.514545 1 Li s 54 -0.887337 4 H px + 36 -0.762186 2 H pz 57 0.667294 4 H px + 10 -0.647216 1 Li s 7 0.629126 1 Li px + 39 0.572855 2 H pz 52 -0.546123 4 H s + 9 0.534944 1 Li pz 102 0.494803 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839217D+00 + MO Center= -1.2D-01, -1.5D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.948621 2 H pz 32 0.895367 2 H s + 54 -0.836493 4 H px 52 -0.813795 4 H s + 39 -0.730440 2 H pz 9 -0.725382 1 Li pz + 57 0.645022 4 H px 7 0.635633 1 Li px + 131 0.559924 7 Li s 73 -0.542611 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.844589D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646819 3 H px 151 -0.645615 8 H px + 46 -0.639344 3 H pz 153 0.638131 8 H pz + 47 -0.469856 3 H px 154 0.468922 8 H px + 49 0.464434 3 H pz 156 -0.463480 8 H pz + 69 0.052150 5 Li s 73 0.050768 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845982D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911928 8 H py 45 0.905255 3 H py + 155 0.663467 8 H py 48 -0.659393 3 H py + 98 0.244820 6 Li s 10 -0.201525 1 Li s + 6 -0.103711 1 Li s 14 0.071308 1 Li s + 150 -0.066644 8 H s 94 0.065226 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.978048D+00 + MO Center= -1.9D-01, -1.5D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258558 7 Li s 34 -0.969557 2 H px + 65 -0.944153 5 Li s 37 0.872266 2 H px + 56 0.835201 4 H pz 59 -0.754404 4 H pz + 144 -0.363285 7 Li dyy 73 0.353140 5 Li s + 131 -0.326297 7 Li s 95 0.318332 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.991390D+00 + MO Center= 2.4D-01, -1.5D+00, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.586545 6 Li s 65 -1.227822 5 Li s + 123 -1.145631 7 Li s 56 0.883908 4 H pz + 59 -0.805783 4 H pz 115 -0.735448 6 Li dyy + 34 0.723664 2 H px 37 -0.651798 2 H px + 6 0.597345 1 Li s 112 -0.576814 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.298967D+00 + MO Center= -1.0D-01, -1.1D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.068003 5 Li s 94 2.893590 6 Li s + 123 2.835865 7 Li s 6 -1.252081 1 Li s + 60 -0.963432 5 Li s 118 -0.881374 7 Li s + 89 -0.853259 6 Li s 86 -0.767148 5 Li dyy + 83 -0.744618 5 Li dxx 61 0.736433 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317696D+00 + MO Center= -7.5D-01, -9.7D-01, -5.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.316627 7 Li s 65 3.147131 5 Li s + 118 1.163787 7 Li s 60 -1.115666 5 Li s + 73 1.075896 5 Li s 131 -1.068032 7 Li s + 119 -0.926618 7 Li s 61 0.891820 5 Li s + 144 0.848688 7 Li dyy 146 0.843707 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.354673D+00 + MO Center= -6.8D-01, -1.4D+00, -7.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.275441 1 Li s 65 1.339540 5 Li s + 123 1.294819 7 Li s 1 -1.268134 1 Li s + 2 1.057328 1 Li s 94 -0.985295 6 Li s + 102 -0.972761 6 Li s 27 -0.821710 1 Li dyy + 29 -0.770787 1 Li dzz 24 -0.765274 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.419579D+00 + MO Center= 1.5D-01, -1.5D+00, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.814487 6 Li s 6 2.717261 1 Li s + 89 -1.200451 6 Li s 90 1.050543 6 Li s + 1 -0.881572 1 Li s 106 -0.744175 6 Li dxx + 111 -0.739445 6 Li dzz 27 -0.718377 1 Li dyy + 24 -0.710122 1 Li dxx 29 -0.708169 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.040032D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.645827 3 H s 148 -1.644516 8 H s + 102 -1.098261 6 Li s 49 0.947226 3 H pz + 156 0.947108 8 H pz 47 0.936462 3 H px + 154 0.936330 8 H px 46 -0.832071 3 H pz + 153 -0.831958 8 H pz 44 -0.822629 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.756 0.907 0.717 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.904 0.756 0.886 0.965 0.967 0.929 0.882 0.751 0.597 0.769 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 22 23 26 28 24 28 30 29 + overlap 0.648 0.696 0.670 0.555 0.691 0.673 0.795 0.620 0.746 0.671 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.697 0.850 0.710 0.655 0.591 0.781 0.860 0.767 0.931 0.980 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 46 44 45 48 47 48 50 + overlap 0.903 0.708 0.757 0.759 0.702 0.894 0.668 0.824 0.651 0.975 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.858 0.885 0.803 0.795 0.946 0.847 0.899 0.941 0.904 0.957 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.965 0.970 0.960 0.977 0.985 0.983 0.986 0.992 0.983 0.919 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.929 0.947 0.981 0.927 0.976 0.982 0.859 0.854 0.987 0.773 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 87 88 84 89 85 92 + overlap 0.876 0.783 0.650 0.920 0.690 0.797 0.586 0.658 0.780 0.629 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 90 94 93 95 96 97 98 99 100 + overlap 0.722 0.639 0.996 0.934 0.998 0.989 0.996 0.998 0.991 0.996 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.997 0.999 1.000 0.998 0.997 0.996 0.997 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 115 115 121 118 118 120 124 + overlap 0.996 0.914 0.626 0.672 0.629 0.796 0.547 0.591 0.700 0.745 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.714 0.567 0.567 0.763 0.846 0.808 0.952 0.958 0.982 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.983 0.917 0.978 0.909 0.987 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 147 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.997 0.996 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.50345522 y = -1.72478962 z = -0.49645607 + + moments of inertia (a.u.) + ------------------ + 579.267654829219 -32.689250075407 209.059644525833 + -32.689250075407 713.372146463442 -32.639771295454 + 209.059644525833 -32.639771295454 574.739046909925 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.494413 4.480914 1.361277 -5.347778 + 1 0 1 0 -2.194251 8.597386 6.743977 -17.535614 + 1 0 0 1 0.395049 4.268239 1.394520 -5.267709 + + 2 2 0 0 3.113399 -92.892833 -66.172406 162.178638 + 2 1 1 0 -0.511940 -22.132357 -16.148258 37.768674 + 2 1 0 1 -16.795241 36.925405 34.890439 -88.611085 + 2 0 2 0 -10.896680 -120.248292 -110.501857 219.853470 + 2 0 1 1 -0.501548 -22.082617 -16.666879 38.247948 + 2 0 0 2 4.085883 -93.067720 -67.305900 164.459503 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.077500 -3.062514 -2.055614 0.000724 -0.000381 0.000545 + 2 h -1.998019 -2.770332 2.138075 0.000847 -0.000136 -0.000715 + 3 h 0.747344 8.185815 0.786383 0.000083 -0.000041 0.000084 + 4 h 2.134652 -2.793469 -2.120411 -0.000182 -0.000045 -0.000684 + 5 li 3.116522 -1.780942 -5.688015 0.000111 0.000235 0.000449 + 6 li 1.930658 -2.792923 1.878548 -0.000718 -0.000081 -0.000185 + 7 li -5.666951 -1.802462 3.203864 -0.000746 0.000470 0.000624 + 8 h 1.860059 8.158896 1.911897 -0.000120 -0.000021 -0.000118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.22 | + ---------------------------------------- + | WALL | 0.00 | 0.22 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -29.70845365 -6.1D-05 0.00085 0.00045 0.06090 0.15293 205.3 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 205.5 + Time prior to 1st pass: 205.5 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7084670479 -4.54D+01 7.05D-05 2.18D-06 205.7 + 4.07D-05 2.15D-06 + d= 0,ls=0.0,diis 2 -29.7084689346 -1.89D-06 8.78D-05 4.82D-07 205.9 + 9.97D-06 3.03D-07 + d= 0,ls=0.0,diis 3 -29.7084658925 3.04D-06 8.06D-05 1.31D-06 206.1 + 5.73D-06 4.58D-07 + d= 0,ls=0.0,diis 4 -29.7084672281 -1.34D-06 3.74D-05 8.40D-07 206.3 + 3.20D-06 2.81D-07 + d= 0,ls=0.0,diis 5 -29.7084697410 -2.51D-06 3.14D-06 4.15D-09 206.5 + 8.05D-07 1.62D-09 + d= 0,ls=0.0,diis 6 -29.7084697483 -7.31D-09 1.95D-06 8.17D-10 206.8 + 4.12D-07 5.79D-10 + + + Total DFT energy = -29.708469748325 + One electron energy = -70.186440656864 + Coulomb energy = 30.616167122610 + Exchange-Corr. energy = -5.829857872761 + Nuclear repulsion energy = 15.691661658689 + + Numeric. integr. density = 14.999999365689 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782411D+00 + MO Center= -3.0D+00, -9.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587458 7 Li s 119 0.435302 7 Li s + 123 0.092500 7 Li s 131 -0.061400 7 Li s + 141 -0.040292 7 Li dxx 146 -0.038187 7 Li dzz + 144 -0.036455 7 Li dyy 33 0.030294 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781687D+00 + MO Center= 1.6D+00, -9.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587387 5 Li s 61 0.435333 5 Li s + 65 0.091532 5 Li s 73 -0.062345 5 Li s + 88 -0.040300 5 Li dzz 83 -0.038043 5 Li dxx + 86 -0.036395 5 Li dyy 53 0.029486 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771993D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587367 6 Li s 90 0.434942 6 Li s + 94 0.078504 6 Li s 112 -0.042194 6 Li dxx + 117 -0.041509 6 Li dzz 115 -0.035589 6 Li dyy + 102 -0.033500 6 Li s 33 0.026380 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.752225D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588193 1 Li s 2 0.430130 1 Li s + 6 0.116296 1 Li s 24 -0.051968 1 Li dxx + 29 -0.051880 1 Li dzz 27 -0.045115 1 Li dyy + 14 -0.044010 1 Li s 10 0.025629 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.409007D-01 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246814 3 H s 148 0.246990 8 H s + 42 0.191022 3 H s 149 0.186021 8 H s + 40 0.182215 3 H s 147 0.182149 8 H s + 102 0.070744 6 Li s 98 0.043617 6 Li s + 10 -0.034610 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.928599D-01 + MO Center= 1.3D-02, -1.4D+00, -8.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.287384 4 H s 32 0.281472 2 H s + 94 0.239129 6 Li s 6 0.195773 1 Li s + 51 0.171368 4 H s 31 0.165061 2 H s + 50 0.115802 4 H s 30 0.111652 2 H s + 65 0.106436 5 Li s 102 -0.102720 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.655397D-01 + MO Center= -6.9D-02, -1.4D+00, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.333039 2 H s 52 -0.320564 4 H s + 31 0.189625 2 H s 51 -0.184272 4 H s + 65 -0.146526 5 Li s 123 0.146441 7 Li s + 30 0.124363 2 H s 50 -0.120810 4 H s + 73 0.093126 5 Li s 131 -0.092299 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.609000D-01 + MO Center= -1.6D+00, -1.0D+00, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.284013 1 Li s 102 -0.256331 6 Li s + 123 0.238956 7 Li s 65 0.228601 5 Li s + 6 0.212115 1 Li s 127 0.209317 7 Li s + 69 0.208234 5 Li s 98 -0.196072 6 Li s + 94 -0.141586 6 Li s 7 -0.140122 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.469402D-01 + MO Center= -1.3D+00, -7.7D-01, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.419957 5 Li s 131 -0.416166 7 Li s + 65 0.322524 5 Li s 123 -0.320287 7 Li s + 69 0.289334 5 Li s 127 -0.278645 7 Li s + 68 -0.178850 5 Li pz 124 0.179087 7 Li px + 53 -0.160523 4 H s 33 0.156727 2 H s + + Vector 10 Occ=0.000000D+00 E=-1.333655D-01 + MO Center= 4.1D-01, -8.8D-01, 3.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.856924 1 Li s 102 -0.662229 6 Li s + 10 0.394439 1 Li s 98 -0.384344 6 Li s + 69 -0.360841 5 Li s 127 -0.348593 7 Li s + 6 0.269037 1 Li s 94 -0.221477 6 Li s + 73 -0.192906 5 Li s 131 -0.192230 7 Li s + + Vector 11 Occ=0.000000D+00 E=-1.212814D-01 + MO Center= -2.5D-01, -2.3D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.523700 6 Li s 98 0.454278 6 Li s + 131 -0.348705 7 Li s 14 0.329627 1 Li s + 73 -0.329528 5 Li s 100 -0.216354 6 Li py + 71 -0.146616 5 Li py 129 -0.140911 7 Li py + 125 -0.138117 7 Li py 67 -0.134024 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.177301D-01 + MO Center= 4.6D-01, -9.0D-01, 4.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.457171 6 Li s 131 -0.730437 7 Li s + 73 -0.630478 5 Li s 98 0.317604 6 Li s + 10 0.293530 1 Li s 99 0.248638 6 Li px + 94 0.245376 6 Li s 53 -0.241359 4 H s + 101 0.228337 6 Li pz 33 -0.223076 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.136862D-01 + MO Center= 2.7D-01, -9.4D-01, 2.4D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.834498 5 Li s 131 -1.778655 7 Li s + 17 0.722318 1 Li pz 15 -0.705023 1 Li px + 33 0.412901 2 H s 53 -0.410670 4 H s + 101 -0.334455 6 Li pz 70 0.317223 5 Li px + 99 0.311256 6 Li px 130 -0.302469 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.817237D-02 + MO Center= -7.2D-01, -1.5D+00, -6.7D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.405258 7 Li s 71 0.398013 5 Li py + 73 0.397195 5 Li s 129 -0.392524 7 Li py + 17 0.235226 1 Li pz 15 -0.229437 1 Li px + 125 -0.198631 7 Li py 67 0.187771 5 Li py + 75 0.177473 5 Li py 133 -0.176838 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.843946D-02 + MO Center= 7.0D-01, -1.0D+00, 7.0D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.181844 1 Li s 102 -2.307829 6 Li s + 100 -0.758239 6 Li py 104 -0.617952 6 Li py + 43 0.523624 3 H s 150 -0.510556 8 H s + 17 0.492908 1 Li pz 131 -0.475816 7 Li s + 15 0.469020 1 Li px 73 -0.415883 5 Li s + + Vector 16 Occ=0.000000D+00 E=-8.310440D-02 + MO Center= 2.7D-01, -1.1D+00, 2.9D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.110264 5 Li s 131 1.114442 7 Li s + 102 -0.745187 6 Li s 33 -0.690287 2 H s + 53 -0.685015 4 H s 14 -0.562268 1 Li s + 72 0.455209 5 Li pz 128 0.443280 7 Li px + 76 0.413014 5 Li pz 132 0.409076 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.764172D-02 + MO Center= 5.4D-01, -1.2D+00, 8.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.695224 2 H s 53 -1.589626 4 H s + 73 -1.162847 5 Li s 131 0.899186 7 Li s + 14 0.793272 1 Li s 101 -0.769533 6 Li pz + 15 0.702717 1 Li px 99 0.678393 6 Li px + 103 0.569009 6 Li px 105 -0.521894 6 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.710885D-02 + MO Center= -5.2D-01, -2.9D-01, -8.8D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.385770 1 Li s 102 -1.243170 6 Li s + 69 -0.842423 5 Li s 131 -0.817225 7 Li s + 17 0.803640 1 Li pz 53 0.708161 4 H s + 127 -0.680332 7 Li s 12 -0.589678 1 Li py + 10 -0.583732 1 Li s 15 0.556440 1 Li px + + Vector 19 Occ=0.000000D+00 E=-7.169483D-02 + MO Center= -6.4D-01, -9.3D-01, -7.1D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.673307 6 Li s 14 -4.145158 1 Li s + 131 -1.966917 7 Li s 73 -1.892243 5 Li s + 103 -1.094004 6 Li px 105 -1.097583 6 Li pz + 98 -0.730567 6 Li s 150 0.715751 8 H s + 43 -0.625715 3 H s 15 -0.478214 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.066599D-02 + MO Center= -7.9D-01, -1.9D+00, -9.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.739297 1 Li s 73 -3.255585 5 Li s + 131 -3.078763 7 Li s 33 -1.452603 2 H s + 53 -1.397903 4 H s 98 1.211214 6 Li s + 10 -0.874288 1 Li s 15 0.869900 1 Li px + 17 0.833507 1 Li pz 102 0.731202 6 Li s + + Vector 21 Occ=0.000000D+00 E=-6.832285D-02 + MO Center= 8.4D-01, -1.7D+00, 5.3D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.624557 6 Li s 102 -1.538062 6 Li s + 14 1.107789 1 Li s 10 -0.843844 1 Li s + 73 -0.790419 5 Li s 69 0.774925 5 Li s + 127 0.698452 7 Li s 12 -0.543351 1 Li py + 101 -0.439330 6 Li pz 16 -0.435224 1 Li py + + Vector 22 Occ=0.000000D+00 E=-6.718835D-02 + MO Center= -2.1D+00, 5.8D-01, -1.6D+00, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.354621 7 Li s 73 5.278365 5 Li s + 127 1.174976 7 Li s 69 -1.109186 5 Li s + 17 1.047342 1 Li pz 15 -0.996106 1 Li px + 105 0.726926 6 Li pz 103 -0.721331 6 Li px + 134 0.659431 7 Li pz 74 -0.644016 5 Li px + + Vector 23 Occ=0.000000D+00 E=-6.233538D-02 + MO Center= -5.1D-01, -7.0D-01, -9.0D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.658948 7 Li s 73 -2.000655 5 Li s + 103 1.449267 6 Li px 105 -1.453745 6 Li pz + 132 1.210043 7 Li px 74 -0.966994 5 Li px + 76 -0.935609 5 Li pz 11 -0.858651 1 Li px + 13 0.844440 1 Li pz 99 0.767914 6 Li px + + Vector 24 Occ=0.000000D+00 E=-6.192665D-02 + MO Center= -1.3D+00, 5.8D-01, -1.0D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.296432 6 Li s 73 -2.575229 5 Li s + 10 2.476119 1 Li s 131 -1.785851 7 Li s + 98 1.385567 6 Li s 76 -1.134331 5 Li pz + 134 0.909447 7 Li pz 16 -0.835381 1 Li py + 132 -0.750987 7 Li px 14 0.678419 1 Li s + + Vector 25 Occ=0.000000D+00 E=-5.885338D-02 + MO Center= -1.2D+00, -2.0D+00, -1.2D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.699861 6 Li s 17 -1.781670 1 Li pz + 73 -1.783440 5 Li s 15 -1.696728 1 Li px + 131 -1.397849 7 Li s 98 -0.814200 6 Li s + 14 -0.655170 1 Li s 127 0.620590 7 Li s + 69 0.573057 5 Li s 16 -0.544814 1 Li py + + Vector 26 Occ=0.000000D+00 E=-5.548095D-02 + MO Center= -7.3D-01, -2.5D+00, -6.5D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.145059 7 Li s 73 -1.605759 5 Li s + 102 -1.572839 6 Li s 103 1.451869 6 Li px + 75 1.120759 5 Li py 133 -1.092122 7 Li py + 14 1.049579 1 Li s 69 -1.002595 5 Li s + 105 -0.963322 6 Li pz 127 0.936186 7 Li s + + Vector 27 Occ=0.000000D+00 E=-5.487817D-02 + MO Center= 2.5D-01, 2.0D-01, 3.4D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.617250 6 Li s 14 -17.566420 1 Li s + 105 -4.090078 6 Li pz 103 -4.023662 6 Li px + 15 -3.585036 1 Li px 17 -3.473363 1 Li pz + 73 -3.139420 5 Li s 98 3.062057 6 Li s + 131 -2.916818 7 Li s 10 -2.805434 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.087398D-02 + MO Center= -2.1D-01, -1.6D+00, -8.9D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.431458 1 Li pz 15 5.348618 1 Li px + 105 3.038968 6 Li pz 103 -2.987719 6 Li px + 76 2.115550 5 Li pz 132 -2.113932 7 Li px + 131 1.561254 7 Li s 73 -1.520777 5 Li s + 72 0.979381 5 Li pz 128 -0.969827 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.604931D-02 + MO Center= 1.3D-01, -1.9D+00, 1.5D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.983701 6 Li s 14 -9.563684 1 Li s + 73 -3.305089 5 Li s 131 -3.113687 7 Li s + 98 2.602037 6 Li s 103 -2.271522 6 Li px + 105 -2.264466 6 Li pz 104 -1.826324 6 Li py + 10 -1.569587 1 Li s 76 -1.561544 5 Li pz + + Vector 30 Occ=0.000000D+00 E=-4.291559D-02 + MO Center= -9.6D-01, -5.3D-01, -9.3D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.173828 1 Li s 73 -13.269451 5 Li s + 131 -13.279275 7 Li s 102 -9.302263 6 Li s + 16 5.395603 1 Li py 17 2.966583 1 Li pz + 15 2.903959 1 Li px 74 2.782462 5 Li px + 134 2.780104 7 Li pz 10 2.257632 1 Li s + + Vector 31 Occ=0.000000D+00 E=-4.015323D-02 + MO Center= -9.8D-02, -1.4D+00, 6.8D-02, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.077532 6 Li s 14 3.750223 1 Li s + 17 3.114936 1 Li pz 15 2.952672 1 Li px + 98 -1.874006 6 Li s 104 1.836636 6 Li py + 74 -1.791020 5 Li px 132 -1.673029 7 Li px + 134 -1.673305 7 Li pz 76 -1.563258 5 Li pz + + Vector 32 Occ=0.000000D+00 E=-3.636103D-02 + MO Center= -6.3D-01, -2.0D+00, -7.6D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 45.743229 1 Li s 73 -17.557552 5 Li s + 131 -16.788985 7 Li s 102 -11.129247 6 Li s + 15 4.296121 1 Li px 17 4.022639 1 Li pz + 10 3.479467 1 Li s 74 3.254586 5 Li px + 76 -3.238417 5 Li pz 134 3.184298 7 Li pz + + Vector 33 Occ=0.000000D+00 E=-3.491282D-02 + MO Center= -8.3D-01, -1.9D+00, -1.0D+00, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 71.328988 5 Li s 131 -68.300965 7 Li s + 15 -31.563117 1 Li px 17 31.524259 1 Li pz + 74 -12.325741 5 Li px 134 11.803304 7 Li pz + 76 7.736666 5 Li pz 132 -7.106228 7 Li px + 75 -5.123876 5 Li py 133 5.018537 7 Li py + + Vector 34 Occ=0.000000D+00 E=-3.366617D-02 + MO Center= -7.0D-01, -1.2D+00, 1.6D+00, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 22.791247 7 Li s 14 -10.945907 1 Li s + 73 -10.549954 5 Li s 17 -6.637847 1 Li pz + 15 5.997573 1 Li px 134 -4.696290 7 Li pz + 132 4.400269 7 Li px 33 2.932030 2 H s + 53 -2.410240 4 H s 13 -2.094347 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-3.257131D-02 + MO Center= 3.7D-01, -1.4D+00, -1.8D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.555105 1 Li s 73 -22.518399 5 Li s + 131 -20.761626 7 Li s 102 12.283035 6 Li s + 74 5.188127 5 Li px 76 -4.908395 5 Li pz + 134 4.525666 7 Li pz 132 -4.175408 7 Li px + 16 3.134208 1 Li py 53 -2.299198 4 H s + + Vector 36 Occ=0.000000D+00 E=-3.153984D-02 + MO Center= -2.5D-01, -1.0D+00, -3.0D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.719059 5 Li s 105 5.734288 6 Li pz + 103 -5.634454 6 Li px 131 -4.297868 7 Li s + 76 3.412804 5 Li pz 132 -2.955149 7 Li px + 17 -2.616484 1 Li pz 14 -2.455249 1 Li s + 134 -2.352526 7 Li pz 15 2.275161 1 Li px + + Vector 37 Occ=0.000000D+00 E=-2.906317D-02 + MO Center= -7.8D-01, -8.1D-02, -8.3D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.692786 1 Li s 102 -45.137114 6 Li s + 17 7.608248 1 Li pz 105 7.489072 6 Li pz + 103 7.203851 6 Li px 15 6.685173 1 Li px + 43 -2.629720 3 H s 150 2.211539 8 H s + 16 2.031698 1 Li py 10 -1.967260 1 Li s + + Vector 38 Occ=0.000000D+00 E=-2.539452D-02 + MO Center= 2.9D+00, -8.5D-01, 2.7D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.819821 6 Li s 98 -8.195809 6 Li s + 131 -4.896032 7 Li s 73 -4.788679 5 Li s + 10 4.423796 1 Li s 33 3.878033 2 H s + 53 3.765108 4 H s 103 -3.309063 6 Li px + 99 3.051495 6 Li px 105 -2.993777 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-2.344388D-02 + MO Center= -9.4D-01, 3.3D-02, -1.2D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.092657 1 Li s 73 -20.744235 5 Li s + 131 -20.437492 7 Li s 102 17.814316 6 Li s + 10 -5.725341 1 Li s 76 -4.747970 5 Li pz + 132 -4.606462 7 Li px 74 4.048503 5 Li px + 134 3.990320 7 Li pz 16 2.999015 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.612753D-02 + MO Center= -3.1D-01, 7.1D-02, -3.0D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.625961 5 Li s 131 -11.665402 7 Li s + 69 -6.221172 5 Li s 127 6.124641 7 Li s + 17 4.425351 1 Li pz 15 -4.275376 1 Li px + 13 -4.196617 1 Li pz 11 4.113948 1 Li px + 134 2.785217 7 Li pz 74 -2.712695 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.331021D-02 + MO Center= 8.2D-01, 1.1D+00, 8.3D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.224425 6 Li s 14 -6.456173 1 Li s + 10 -4.448825 1 Li s 131 -4.249921 7 Li s + 73 -3.851799 5 Li s 98 3.497020 6 Li s + 103 -3.010112 6 Li px 105 -2.978564 6 Li pz + 150 -1.920136 8 H s 13 -1.578757 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.086437D-03 + MO Center= 2.4D-01, -7.3D-01, 2.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.631295 1 Li s 102 -11.102452 6 Li s + 131 -3.709035 7 Li s 17 2.488561 1 Li pz + 73 -2.461177 5 Li s 127 2.463313 7 Li s + 69 2.250260 5 Li s 103 2.151031 6 Li px + 98 -2.053499 6 Li s 105 1.989699 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 4.867974D-03 + MO Center= 6.5D-01, -2.1D+00, 5.3D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.419711 6 Li s 14 -6.390484 1 Li s + 131 -5.627335 7 Li s 73 -5.183714 5 Li s + 53 3.266220 4 H s 103 -3.199671 6 Li px + 69 -3.149996 5 Li s 105 -3.105285 6 Li pz + 127 -2.904107 7 Li s 33 2.869365 2 H s + + Vector 44 Occ=0.000000D+00 E= 9.548540D-03 + MO Center= -4.8D-01, -1.8D+00, -5.3D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 17.666181 5 Li s 131 -16.742166 7 Li s + 15 -11.154715 1 Li px 17 10.092106 1 Li pz + 14 -5.240163 1 Li s 102 4.685213 6 Li s + 74 -3.627720 5 Li px 134 3.366959 7 Li pz + 11 3.218642 1 Li px 13 -2.995600 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 9.856684D-03 + MO Center= -4.6D-01, -1.2D-01, -3.8D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.377749 6 Li s 14 -12.597162 1 Li s + 98 -6.683347 6 Li s 73 -5.695673 5 Li s + 17 -3.758390 1 Li pz 103 -3.652732 6 Li px + 33 3.102872 2 H s 105 -2.790745 6 Li pz + 53 2.256567 4 H s 131 1.693503 7 Li s + + Vector 46 Occ=0.000000D+00 E= 1.445580D-02 + MO Center= -1.0D+00, -2.8D+00, -9.5D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.147877 5 Li s 131 -5.874197 7 Li s + 33 -3.286816 2 H s 53 3.216291 4 H s + 127 2.536511 7 Li s 69 -2.502567 5 Li s + 105 2.272312 6 Li pz 103 -1.859849 6 Li px + 76 1.522447 5 Li pz 132 -1.251090 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.661609D-02 + MO Center= -2.1D-01, -8.3D-01, -1.5D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.059077 1 Li s 131 -12.543371 7 Li s + 102 -11.643377 6 Li s 73 -11.493189 5 Li s + 10 -5.355804 1 Li s 17 5.098300 1 Li pz + 15 4.358917 1 Li px 76 -3.012062 5 Li pz + 132 -2.958661 7 Li px 103 2.631057 6 Li px + + Vector 48 Occ=0.000000D+00 E= 2.107298D-02 + MO Center= -3.5D-01, -1.3D+00, -3.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.558588 5 Li s 131 -11.421727 7 Li s + 53 7.150728 4 H s 33 -6.788793 2 H s + 69 -5.014046 5 Li s 127 4.780477 7 Li s + 17 4.227020 1 Li pz 15 -3.891642 1 Li px + 74 -1.895454 5 Li px 134 1.891426 7 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.521532D-02 + MO Center= -2.3D-01, -1.5D+00, -1.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 31.120775 6 Li s 14 -18.794745 1 Li s + 98 -8.910525 6 Li s 10 7.266506 1 Li s + 73 -6.573277 5 Li s 131 -6.407758 7 Li s + 103 -4.784353 6 Li px 105 -4.716160 6 Li pz + 15 -3.665559 1 Li px 17 -3.655036 1 Li pz + + Vector 50 Occ=0.000000D+00 E= 2.865493D-02 + MO Center= -3.3D-01, -9.8D-01, -1.7D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.082895 6 Li s 98 2.935402 6 Li s + 131 -2.031294 7 Li s 14 -1.931011 1 Li s + 100 1.689406 6 Li py 15 -1.511813 1 Li px + 128 -1.392476 7 Li px 71 -1.231853 5 Li py + 129 -1.193377 7 Li py 133 1.190276 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.955574D-02 + MO Center= -4.7D-01, -9.3D-01, -4.2D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.034130 5 Li s 131 -5.372949 7 Li s + 17 4.006964 1 Li pz 15 -3.840572 1 Li px + 74 -2.363591 5 Li px 134 2.215202 7 Li pz + 101 1.862444 6 Li pz 103 1.779572 6 Li px + 105 -1.750630 6 Li pz 99 -1.737761 6 Li px + + Vector 52 Occ=0.000000D+00 E= 4.090313D-02 + MO Center= -6.9D-01, -2.3D+00, -1.6D+00, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.648256 1 Li s 73 -20.925935 5 Li s + 131 -6.364663 7 Li s 15 4.608198 1 Li px + 10 -4.106014 1 Li s 74 4.099370 5 Li px + 102 -4.025535 6 Li s 69 3.175172 5 Li s + 76 -3.179843 5 Li pz 98 -2.906725 6 Li s + + Vector 53 Occ=0.000000D+00 E= 4.154341D-02 + MO Center= -9.7D-01, -1.0D+00, -5.6D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 36.191221 7 Li s 73 -30.148121 5 Li s + 17 -13.616492 1 Li pz 15 12.751874 1 Li px + 14 -6.813348 1 Li s 134 -5.729405 7 Li pz + 127 -5.003031 7 Li s 132 4.831094 7 Li px + 74 4.300901 5 Li px 33 -4.252749 2 H s + + Vector 54 Occ=0.000000D+00 E= 4.565198D-02 + MO Center= -1.2D+00, -7.5D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.743864 1 Li s 73 -12.261624 5 Li s + 131 -11.200144 7 Li s 102 7.971653 6 Li s + 10 -5.973030 1 Li s 69 3.179663 5 Li s + 127 3.101479 7 Li s 16 3.037840 1 Li py + 98 -3.048083 6 Li s 74 2.750980 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.503144D-02 + MO Center= 1.1D-01, -1.2D+00, -6.9D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.734953 2 H s 53 -5.577612 4 H s + 69 3.030321 5 Li s 127 -2.560442 7 Li s + 131 -2.201067 7 Li s 17 1.849832 1 Li pz + 15 -1.739727 1 Li px 72 1.656537 5 Li pz + 128 -1.512276 7 Li px 52 1.311822 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.943466D-02 + MO Center= 1.7D-01, -1.7D+00, 2.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.076337 2 H s 53 9.293422 4 H s + 98 -8.012918 6 Li s 14 -6.054383 1 Li s + 10 4.971514 1 Li s 127 -4.426340 7 Li s + 69 -4.310070 5 Li s 73 3.709349 5 Li s + 131 3.180127 7 Li s 99 2.356811 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.133186D-02 + MO Center= -8.7D-01, -1.3D+00, -8.7D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.705196 5 Li s 131 -9.693217 7 Li s + 127 6.401844 7 Li s 69 -6.154456 5 Li s + 11 4.725582 1 Li px 17 4.578901 1 Li pz + 13 -4.477409 1 Li pz 15 -4.484490 1 Li px + 70 2.421863 5 Li px 130 -2.432636 7 Li pz + + Vector 58 Occ=0.000000D+00 E= 7.666708D-02 + MO Center= -8.1D-01, -1.4D+00, -7.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.604843 2 H s 53 7.625485 4 H s + 10 -6.768659 1 Li s 102 5.097541 6 Li s + 13 -2.802191 1 Li pz 131 -2.632968 7 Li s + 11 -2.298890 1 Li px 69 -2.243337 5 Li s + 94 -1.608262 6 Li s 73 -1.439798 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.309934D-02 + MO Center= 4.8D-01, 2.6D+00, 4.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.547278 6 Li s 14 -6.177627 1 Li s + 73 -4.056853 5 Li s 150 -3.933352 8 H s + 131 -3.750064 7 Li s 43 3.572245 3 H s + 103 -2.501261 6 Li px 105 -2.491609 6 Li pz + 149 2.289451 8 H s 42 -2.186530 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.515895D-02 + MO Center= 2.4D-01, 4.7D-01, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.564674 1 Li s 102 -7.683365 6 Li s + 98 -3.838313 6 Li s 10 3.430002 1 Li s + 43 -2.852305 3 H s 150 2.778785 8 H s + 99 1.575132 6 Li px 101 1.535021 6 Li pz + 42 1.478638 3 H s 149 -1.463262 8 H s + + Vector 61 Occ=0.000000D+00 E= 9.862678D-02 + MO Center= -3.8D-01, -1.1D+00, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.054420 2 H s 53 -3.057610 4 H s + 69 0.827832 5 Li s 127 -0.786096 7 Li s + 32 -0.733752 2 H s 52 0.688985 4 H s + 131 -0.623088 7 Li s 142 0.521101 7 Li dxy + 87 -0.480738 5 Li dyz 113 -0.477618 6 Li dxy + + Vector 62 Occ=0.000000D+00 E= 1.175416D-01 + MO Center= -7.8D-01, -1.3D+00, -6.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.642628 5 Li s 33 4.596230 2 H s + 131 4.430924 7 Li s 127 -4.382415 7 Li s + 69 4.313119 5 Li s 53 -3.735798 4 H s + 11 -2.712174 1 Li px 13 2.558843 1 Li pz + 15 2.102715 1 Li px 17 -2.097184 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.232076D-01 + MO Center= -9.4D-02, -1.3D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.825400 2 H s 53 4.409434 4 H s + 10 -2.710096 1 Li s 14 2.320910 1 Li s + 94 -1.637230 6 Li s 13 -1.222897 1 Li pz + 95 1.195086 6 Li px 69 -1.085639 5 Li s + 97 1.075609 6 Li pz 98 -1.052769 6 Li s + + Vector 64 Occ=0.000000D+00 E= 1.326873D-01 + MO Center= -3.2D-01, -1.4D+00, 5.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.459512 4 H s 33 -5.626961 2 H s + 11 -1.161007 1 Li px 97 1.164431 6 Li pz + 65 -1.081106 5 Li s 68 -1.027703 5 Li pz + 95 -1.032681 6 Li px 13 0.981954 1 Li pz + 123 0.922549 7 Li s 124 0.858842 7 Li px + + Vector 65 Occ=0.000000D+00 E= 1.386772D-01 + MO Center= -3.4D-01, -1.2D+00, -7.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.531908 1 Li s 33 2.354187 2 H s + 102 -1.586216 6 Li s 98 -1.275684 6 Li s + 53 1.223717 4 H s 127 -0.701999 7 Li s + 86 0.661913 5 Li dyy 7 -0.655775 1 Li px + 9 -0.649801 1 Li pz 6 -0.599112 1 Li s + + Vector 66 Occ=0.000000D+00 E= 1.537744D-01 + MO Center= -6.1D-01, -1.1D+00, -5.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.532879 4 H s 98 -2.531342 6 Li s + 33 2.391740 2 H s 10 1.832647 1 Li s + 84 1.116874 5 Li dxy 145 1.114151 7 Li dyz + 69 -0.849987 5 Li s 127 -0.808021 7 Li s + 94 -0.714513 6 Li s 73 0.610085 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.764700D-01 + MO Center= -3.7D-01, -1.0D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.334427 1 Li s 102 -4.118418 6 Li s + 10 -2.094582 1 Li s 98 2.004459 6 Li s + 53 -1.229488 4 H s 33 -1.174792 2 H s + 6 0.894920 1 Li s 142 0.879191 7 Li dxy + 87 0.812475 5 Li dyz 103 0.792399 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.826760D-01 + MO Center= 1.4D-01, -1.3D+00, 1.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.280237 2 H s 53 -1.036504 4 H s + 87 -0.990927 5 Li dyz 116 -0.982602 6 Li dyz + 113 0.929753 6 Li dxy 142 0.926714 7 Li dxy + 52 -0.767543 4 H s 32 0.758760 2 H s + 145 0.522486 7 Li dyz 84 -0.485791 5 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.039635D-01 + MO Center= -6.8D-02, -1.3D+00, -6.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.707567 7 Li s 69 2.671015 5 Li s + 33 -2.233540 2 H s 53 -1.929262 4 H s + 10 -1.842755 1 Li s 94 1.410511 6 Li s + 72 1.049973 5 Li pz 128 1.048062 7 Li px + 102 -1.009358 6 Li s 85 -0.985718 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.212570D-01 + MO Center= -2.1D-01, -1.6D+00, -4.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.641000 4 H s 33 10.234968 2 H s + 98 -8.789871 6 Li s 102 3.289815 6 Li s + 94 -2.943964 6 Li s 6 -2.740594 1 Li s + 65 -2.112805 5 Li s 127 -1.969152 7 Li s + 123 -1.927084 7 Li s 69 -1.872505 5 Li s + + Vector 71 Occ=0.000000D+00 E= 2.217269D-01 + MO Center= 4.2D-01, -1.3D+00, 5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.533539 1 Li s 98 -4.883495 6 Li s + 131 -3.052771 7 Li s 73 -2.978448 5 Li s + 53 2.093310 4 H s 33 1.378014 2 H s + 52 1.369914 4 H s 115 1.301259 6 Li dyy + 127 1.271083 7 Li s 99 1.134245 6 Li px + + Vector 72 Occ=0.000000D+00 E= 2.264935D-01 + MO Center= -6.7D-01, -1.3D+00, -5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.958302 2 H s 73 -3.864067 5 Li s + 131 3.543374 7 Li s 53 -2.618463 4 H s + 17 -2.270392 1 Li pz 15 2.221280 1 Li px + 9 -1.087241 1 Li pz 7 0.994918 1 Li px + 99 0.864347 6 Li px 95 0.773193 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.419412D-01 + MO Center= -1.1D-01, -1.2D+00, -5.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.498021 2 H s 53 -3.942753 4 H s + 127 -2.696968 7 Li s 69 2.682055 5 Li s + 32 2.250003 2 H s 52 -1.941737 4 H s + 95 1.311961 6 Li px 124 -1.313289 7 Li px + 123 -1.209558 7 Li s 68 1.190298 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.476843D-01 + MO Center= -8.4D-01, -1.5D+00, -7.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.679267 2 H s 32 2.523008 2 H s + 52 -2.405047 4 H s 53 -2.198119 4 H s + 73 -1.286061 5 Li s 95 1.249538 6 Li px + 24 1.173624 1 Li dxx 29 -1.145997 1 Li dzz + 131 1.055060 7 Li s 97 -1.044573 6 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.612546D-01 + MO Center= -1.8D-01, -1.5D+00, -1.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.229197 1 Li s 102 -4.118196 6 Li s + 25 1.455075 1 Li dxy 28 1.457906 1 Li dyz + 52 1.459950 4 H s 113 1.417156 6 Li dxy + 116 1.372849 6 Li dyz 32 1.310790 2 H s + 6 -0.828400 1 Li s 53 0.784916 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.861307D-01 + MO Center= 5.1D-01, -1.3D+00, 3.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.216955 6 Li s 94 -5.731998 6 Li s + 14 -5.178804 1 Li s 95 4.080518 6 Li px + 97 3.942858 6 Li pz 52 3.833012 4 H s + 32 3.677487 2 H s 53 3.622984 4 H s + 33 3.495928 2 H s 65 -2.521989 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.927160D-01 + MO Center= -4.2D-01, -1.2D+00, -5.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.967434 1 Li s 102 -10.417977 6 Li s + 10 -6.523938 1 Li s 6 -4.523208 1 Li s + 7 -3.961657 1 Li px 9 -3.841328 1 Li pz + 53 3.467477 4 H s 131 -3.353958 7 Li s + 95 -3.091527 6 Li px 98 2.836788 6 Li s + + Vector 78 Occ=0.000000D+00 E= 3.020251D-01 + MO Center= -3.7D-01, -1.5D+00, -3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.416408 2 H s 53 -7.469694 4 H s + 32 6.316137 2 H s 52 -5.832033 4 H s + 73 -3.759193 5 Li s 97 -3.735362 6 Li pz + 95 3.336456 6 Li px 124 -3.275286 7 Li px + 68 3.193176 5 Li pz 69 3.101562 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.093220D-01 + MO Center= -7.0D-01, -1.1D+00, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.157438 5 Li s 131 -4.946590 7 Li s + 127 2.530412 7 Li s 69 -2.488688 5 Li s + 15 -2.168517 1 Li px 17 2.128868 1 Li pz + 85 1.454384 5 Li dxz 7 1.426457 1 Li px + 143 -1.430438 7 Li dxz 65 -1.351169 5 Li s + + Vector 80 Occ=0.000000D+00 E= 3.408505D-01 + MO Center= -5.5D-01, -2.4D-01, -4.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.109530 1 Li s 73 -5.302972 5 Li s + 131 -5.204204 7 Li s 10 -3.489642 1 Li s + 33 -3.317449 2 H s 127 2.961716 7 Li s + 123 2.903298 7 Li s 65 2.883560 5 Li s + 69 2.833162 5 Li s 53 -2.796677 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.462700D-01 + MO Center= 1.7D-01, 1.9D+00, 1.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.179910 6 Li s 73 -3.253238 5 Li s + 131 -3.110554 7 Li s 10 -2.567458 1 Li s + 98 -1.849220 6 Li s 33 1.834641 2 H s + 26 1.823798 1 Li dxz 53 1.821119 4 H s + 95 1.712490 6 Li px 97 1.659469 6 Li pz + + Vector 82 Occ=0.000000D+00 E= 3.608409D-01 + MO Center= -6.1D-01, -9.0D-01, -6.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.786663 4 H s 33 2.645296 2 H s + 6 1.493132 1 Li s 65 1.323537 5 Li s + 102 1.329828 6 Li s 123 1.285327 7 Li s + 98 -1.024999 6 Li s 14 -0.959645 1 Li s + 27 -0.907716 1 Li dyy 117 -0.883471 6 Li dzz + + Vector 83 Occ=0.000000D+00 E= 3.805758D-01 + MO Center= 7.1D-01, -1.3D+00, -1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -8.352887 5 Li s 14 8.159529 1 Li s + 94 -2.993594 6 Li s 98 -2.086691 6 Li s + 65 2.022811 5 Li s 15 1.932711 1 Li px + 33 -1.804291 2 H s 112 1.710314 6 Li dxx + 115 1.638717 6 Li dyy 76 -1.417577 5 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.820271D-01 + MO Center= -1.1D+00, -1.0D+00, 6.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.100802 7 Li s 73 -8.742155 5 Li s + 17 -4.046640 1 Li pz 15 3.780048 1 Li px + 53 3.477545 4 H s 123 -3.260045 7 Li s + 33 -3.097519 2 H s 14 -2.900838 1 Li s + 65 2.326329 5 Li s 141 1.991948 7 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.896298D-01 + MO Center= -1.2D+00, -1.2D+00, 7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.114627 1 Li s 102 -3.212485 6 Li s + 53 2.665241 4 H s 126 -1.284775 7 Li pz + 15 1.115350 1 Li px 73 -1.030543 5 Li s + 11 -0.890233 1 Li px 10 -0.836882 1 Li s + 103 0.783906 6 Li px 94 0.776975 6 Li s + + Vector 86 Occ=0.000000D+00 E= 3.906138D-01 + MO Center= 7.5D-01, -1.0D+00, -7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.947845 2 H s 131 -2.655322 7 Li s + 14 2.094077 1 Li s 73 1.526828 5 Li s + 53 -1.493799 4 H s 17 1.223825 1 Li pz + 66 -0.956148 5 Li px 102 -0.856134 6 Li s + 88 0.809466 5 Li dzz 13 -0.704980 1 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= 4.1D-01, 3.3D-02, 1.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.048230 6 Li s 73 -1.443295 5 Li s + 94 -1.395384 6 Li s 14 -1.100210 1 Li s + 98 -1.041600 6 Li s 53 0.902548 4 H s + 96 0.844415 6 Li py 115 0.801236 6 Li dyy + 105 -0.724444 6 Li pz 112 0.691465 6 Li dxx + + Vector 88 Occ=0.000000D+00 E= 4.030830D-01 + MO Center= 5.2D-01, -1.3D+00, -5.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.826852 2 H s 53 2.494298 4 H s + 26 2.145281 1 Li dxz 95 1.998601 6 Li px + 7 1.683645 1 Li px 112 -1.657666 6 Li dxx + 6 1.644217 1 Li s 9 1.596565 1 Li pz + 114 -1.602659 6 Li dxz 97 1.549443 6 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.041337D-01 + MO Center= -8.5D-01, -8.7D-01, 9.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.210848 6 Li pz 52 1.079759 4 H s + 125 0.985598 7 Li py 121 -0.821338 7 Li py + 32 -0.759901 2 H s 129 -0.730111 7 Li py + 69 -0.692908 5 Li s 67 -0.682062 5 Li py + 13 -0.630210 1 Li pz 126 -0.619665 7 Li pz + + Vector 90 Occ=0.000000D+00 E= 4.190423D-01 + MO Center= -3.9D-01, -1.4D+00, 4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 2.735916 6 Li pz 102 -2.721901 6 Li s + 26 2.628331 1 Li dxz 73 2.355770 5 Li s + 7 2.110345 1 Li px 117 -2.001584 6 Li dzz + 53 1.942812 4 H s 114 -1.913808 6 Li dxz + 52 1.764731 4 H s 9 1.490474 1 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.209981D-01 + MO Center= -7.1D-02, -1.3D+00, -8.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.223018 2 H s 95 2.895735 6 Li px + 131 2.892101 7 Li s 32 2.727032 2 H s + 53 -1.969237 4 H s 52 -1.875664 4 H s + 73 -1.830449 5 Li s 112 -1.691950 6 Li dxx + 9 1.468556 1 Li pz 66 -1.472275 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.443483D-01 + MO Center= -9.6D-01, -1.4D+00, -9.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.391498 1 Li s 8 -1.834057 1 Li py + 33 -1.623775 2 H s 53 -1.554200 4 H s + 26 1.394564 1 Li dxz 102 -1.230940 6 Li s + 4 1.217045 1 Li py 12 1.184333 1 Li py + 68 0.799403 5 Li pz 124 0.746153 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.634206D-01 + MO Center= 6.4D-01, 4.1D+00, 6.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.215338 7 Li s 73 2.198729 5 Li s + 15 -0.753259 1 Li px 17 0.722982 1 Li pz + 154 -0.407913 8 H px 47 -0.403217 3 H px + 156 0.404136 8 H pz 49 0.400160 3 H pz + 127 -0.360335 7 Li s 76 0.336309 5 Li pz + + Vector 94 Occ=0.000000D+00 E= 4.656942D-01 + MO Center= -5.1D-01, -1.3D+00, -7.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.265912 2 H s 53 5.724522 4 H s + 98 -3.624398 6 Li s 32 3.563750 2 H s + 52 3.191640 4 H s 26 -3.113058 1 Li dxz + 68 -3.101753 5 Li pz 124 -2.942266 7 Li px + 88 -2.676850 5 Li dzz 141 -2.502434 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.748708D-01 + MO Center= -7.3D-01, -1.5D+00, -7.8D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -5.077019 4 H s 32 4.639817 2 H s + 7 4.119594 1 Li px 9 -3.968448 1 Li pz + 131 3.484908 7 Li s 73 -3.449772 5 Li s + 11 -2.332496 1 Li px 13 2.302650 1 Li pz + 69 2.183528 5 Li s 17 -2.164578 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.817076D-01 + MO Center= -5.5D-01, -1.1D+00, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -4.213520 2 H s 98 4.125866 6 Li s + 33 -3.962408 2 H s 29 3.919104 1 Li dzz + 52 -3.903946 4 H s 24 3.861885 1 Li dxx + 53 -3.512276 4 H s 9 3.477829 1 Li pz + 7 3.252091 1 Li px 114 -2.208739 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.977840D-01 + MO Center= 4.3D-01, 2.9D+00, 4.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -3.390839 6 Li s 33 3.122332 2 H s + 53 3.110490 4 H s 102 2.858848 6 Li s + 24 1.826033 1 Li dxx 29 1.832756 1 Li dzz + 95 1.698733 6 Li px 97 1.634275 6 Li pz + 7 1.386162 1 Li px 9 1.340882 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.189581D-01 + MO Center= -5.9D-01, -1.2D+00, 2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.085467 7 Li s 7 -2.662040 1 Li px + 9 2.462586 1 Li pz 141 -2.428562 7 Li dxx + 95 -2.229009 6 Li px 124 -2.215187 7 Li px + 146 -2.158435 7 Li dzz 65 -2.122269 5 Li s + 126 1.948256 7 Li pz 88 1.821967 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.226624D-01 + MO Center= 5.4D-01, -1.1D+00, -1.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.926486 4 H s 32 3.447142 2 H s + 97 3.440411 6 Li pz 117 -3.405048 6 Li dzz + 112 -2.909219 6 Li dxx 65 -2.679789 5 Li s + 95 2.676171 6 Li px 26 1.989855 1 Li dxz + 6 1.747728 1 Li s 123 -1.450066 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.331293D-01 + MO Center= 6.5D-01, 4.0D+00, 6.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.439743 6 Li s 14 -5.468643 1 Li s + 149 3.775150 8 H s 42 -3.696521 3 H s + 150 -3.245476 8 H s 43 3.091792 3 H s + 73 -1.540969 5 Li s 131 -1.301734 7 Li s + 103 -1.267270 6 Li px 105 -1.257176 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.820008D-01 + MO Center= 2.3D-01, -1.6D+00, -2.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.465472 4 H s 32 -5.668961 2 H s + 97 2.060253 6 Li pz 95 -2.042479 6 Li px + 65 -1.994634 5 Li s 68 -1.864958 5 Li pz + 123 1.791770 7 Li s 124 1.478294 7 Li px + 51 -1.366369 4 H s 112 1.321283 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.939295D-01 + MO Center= -2.9D-01, -1.7D+00, 2.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.648223 2 H s 94 -4.296689 6 Li s + 52 3.927360 4 H s 6 -3.359940 1 Li s + 98 2.449351 6 Li s 102 -2.408909 6 Li s + 24 2.277154 1 Li dxx 29 2.262104 1 Li dzz + 53 -1.985129 4 H s 33 -1.936482 2 H s + + Vector 103 Occ=0.000000D+00 E= 6.907172D-01 + MO Center= -4.9D-02, -1.3D+00, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.189325 2 H s 52 -2.908486 4 H s + 73 2.016133 5 Li s 131 -1.940840 7 Li s + 123 -1.261355 7 Li s 65 1.177474 5 Li s + 69 -1.182446 5 Li s 127 1.060723 7 Li s + 95 1.000080 6 Li px 15 -0.923805 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.213922D-01 + MO Center= 1.5D-01, -1.3D+00, -7.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.029630 4 H s 94 -2.730073 6 Li s + 32 2.456311 2 H s 14 -1.809739 1 Li s + 97 1.242053 6 Li pz 65 -1.199780 5 Li s + 68 -1.175808 5 Li pz 124 -1.103074 7 Li px + 95 1.077835 6 Li px 123 -1.011315 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.703383D-01 + MO Center= -3.0D-01, -1.5D+00, -4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.487838 2 H s 52 -3.303501 4 H s + 7 1.985488 1 Li px 9 -1.858560 1 Li pz + 24 1.512065 1 Li dxx 29 -1.364656 1 Li dzz + 95 1.195998 6 Li px 97 -0.979019 6 Li pz + 33 0.959923 2 H s 57 0.905326 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.078470D-01 + MO Center= 1.1D-01, -1.4D+00, 2.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.988372 5 Li s 117 -0.935635 6 Li dzz + 112 0.873267 6 Li dxx 95 -0.856373 6 Li px + 37 -0.828984 2 H px 123 -0.794138 7 Li s + 59 0.748151 4 H pz 97 0.648577 6 Li pz + 33 -0.629149 2 H s 127 -0.573981 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.219480D-01 + MO Center= -1.1D-01, -1.1D+00, -1.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.499388 1 Li s 32 -2.215933 2 H s + 52 -2.099797 4 H s 53 2.044340 4 H s + 33 1.855054 2 H s 102 1.795383 6 Li s + 98 -1.729601 6 Li s 14 -1.191300 1 Li s + 9 1.162127 1 Li pz 27 -1.003027 1 Li dyy + + Vector 108 Occ=0.000000D+00 E= 8.265813D-01 + MO Center= 6.5D-01, 4.0D+00, 6.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.766439 6 Li s 98 -1.128572 6 Li s + 148 -0.744083 8 H s 73 -0.737812 5 Li s + 41 -0.721905 3 H s 53 0.711883 4 H s + 131 -0.700452 7 Li s 6 0.658595 1 Li s + 33 0.656562 2 H s 49 0.646664 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.487750D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852706 3 H px 154 -0.850353 8 H px + 49 -0.843178 3 H pz 156 0.840797 8 H pz + 69 -0.172465 5 Li s 127 0.170808 7 Li s + 73 -0.085419 5 Li s 17 -0.076061 1 Li pz + 15 0.075231 1 Li px 131 0.071554 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.513061D-01 + MO Center= 6.7D-01, 4.2D+00, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.191834 8 H py 48 1.182313 3 H py + 98 -0.971733 6 Li s 10 0.546866 1 Li s + 33 0.477023 2 H s 14 -0.460081 1 Li s + 53 0.450806 4 H s 52 -0.286546 4 H s + 32 -0.278732 2 H s 6 0.272374 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.879825D-01 + MO Center= -5.1D-02, -1.3D+00, -1.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.652615 5 Li s 33 -1.354671 2 H s + 94 -1.355000 6 Li s 123 1.345096 7 Li s + 53 -1.240634 4 H s 115 1.016315 6 Li dyy + 69 0.955033 5 Li s 127 0.959336 7 Li s + 6 -0.901622 1 Li s 59 0.675567 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117299D+00 + MO Center= -1.1D+00, -9.9D-01, 2.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.806274 7 Li dyz 137 -0.695064 7 Li dxz + 136 0.587360 7 Li dxy 78 -0.561018 5 Li dxy + 140 -0.543782 7 Li dzz 79 0.516864 5 Li dxz + 123 0.448620 7 Li s 77 0.432212 5 Li dxx + 81 -0.415741 5 Li dyz 145 -0.382027 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.124202D+00 + MO Center= 1.3D-01, -1.1D+00, -9.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.399747 1 Li s 14 -1.398658 1 Li s + 102 1.345574 6 Li s 94 -1.001580 6 Li s + 98 -0.737672 6 Li s 79 -0.676548 5 Li dxz + 78 0.638822 5 Li dxy 10 0.617572 1 Li s + 137 -0.615235 7 Li dxz 77 -0.591649 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.127462D+00 + MO Center= -1.7D+00, -9.6D-01, 3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.382798 2 H s 139 -1.198695 7 Li dyz + 73 -1.033371 5 Li s 137 -0.926890 7 Li dxz + 53 -0.783163 4 H s 79 0.729285 5 Li dxz + 131 0.711459 7 Li s 32 0.697802 2 H s + 78 0.621610 5 Li dxy 143 0.617257 7 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.130434D+00 + MO Center= 4.0D-01, -9.6D-01, -1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.388808 5 Li dxy 14 -1.218619 1 Li s + 53 -1.182061 4 H s 94 1.103655 6 Li s + 98 1.104391 6 Li s 131 0.836907 7 Li s + 33 -0.805858 2 H s 139 0.787244 7 Li dyz + 52 -0.702248 4 H s 84 -0.674149 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.141544D+00 + MO Center= 5.9D-01, -1.4D+00, 7.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.563381 6 Li s 33 1.438221 2 H s + 102 1.320873 6 Li s 107 1.321990 6 Li dxy + 53 1.220002 4 H s 110 1.160658 6 Li dyz + 6 -0.923496 1 Li s 32 0.881634 2 H s + 113 -0.829011 6 Li dxy 73 -0.820422 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.146984D+00 + MO Center= 1.4D-01, -1.3D+00, 4.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.678798 1 Li s 94 -3.537843 6 Li s + 123 -2.367143 7 Li s 65 -2.114246 5 Li s + 14 -1.795448 1 Li s 102 1.770557 6 Li s + 98 -1.676993 6 Li s 33 1.649394 2 H s + 115 1.413067 6 Li dyy 53 1.205220 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.150572D+00 + MO Center= -4.0D-01, -1.2D+00, -1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.520924 1 Li s 14 -3.504717 1 Li s + 10 1.817108 1 Li s 73 1.508988 5 Li s + 131 1.402053 7 Li s 27 -1.157864 1 Li dyy + 94 1.096775 6 Li s 65 -0.939122 5 Li s + 26 -0.835634 1 Li dxz 79 -0.790182 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.161158D+00 + MO Center= 2.2D-01, -1.1D+00, -4.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.537393 5 Li s 123 -2.206025 7 Li s + 53 -1.574521 4 H s 33 1.427348 2 H s + 82 -0.972315 5 Li dzz 83 -0.970837 5 Li dxx + 32 0.917539 2 H s 86 -0.886470 5 Li dyy + 52 -0.842743 4 H s 135 0.785874 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.165336D+00 + MO Center= 3.6D-01, -1.3D+00, 4.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.978290 4 H s 33 2.846744 2 H s + 52 -2.145882 4 H s 32 1.936711 2 H s + 69 1.243089 5 Li s 110 -1.204493 6 Li dyz + 97 -1.140101 6 Li pz 127 -1.098362 7 Li s + 95 1.047677 6 Li px 107 0.981677 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.170767D+00 + MO Center= 4.3D-01, -1.3D+00, 1.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.023841 5 Li s 98 1.574218 6 Li s + 123 1.443344 7 Li s 6 1.433271 1 Li s + 33 -1.419291 2 H s 108 1.424019 6 Li dxz + 53 -1.386528 4 H s 114 -1.148676 6 Li dxz + 14 -0.967299 1 Li s 94 0.703649 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178391D+00 + MO Center= -2.3D-01, -1.1D+00, -2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.346838 7 Li s 73 1.041476 5 Li s + 131 -1.006157 7 Li s 65 -0.934303 5 Li s + 110 0.733229 6 Li dyz 144 -0.712576 7 Li dyy + 81 0.682360 5 Li dyz 127 0.658911 7 Li s + 107 -0.640476 6 Li dxy 143 -0.630248 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.183601D+00 + MO Center= -6.4D-01, -1.1D+00, -2.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.511812 1 Li s 98 -1.417842 6 Li s + 33 1.197986 2 H s 53 1.172326 4 H s + 94 -1.166630 6 Li s 136 -0.964698 7 Li dxy + 81 -0.846126 5 Li dyz 102 0.794243 6 Li s + 108 0.730267 6 Li dxz 95 0.697855 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.189897D+00 + MO Center= -7.6D-01, -1.0D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.943264 7 Li s 65 -1.693196 5 Li s + 73 1.466367 5 Li s 131 -1.442324 7 Li s + 127 1.241328 7 Li s 69 -1.130845 5 Li s + 32 -0.894513 2 H s 52 0.832072 4 H s + 136 0.791409 7 Li dxy 13 -0.780099 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.197697D+00 + MO Center= -9.2D-01, -1.6D+00, -1.0D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.502783 1 Li s 94 -2.255524 6 Li s + 27 -1.394093 1 Li dyy 53 -1.339131 4 H s + 10 1.253950 1 Li s 33 -1.233505 2 H s + 14 -1.205923 1 Li s 52 -1.189289 4 H s + 65 1.099811 5 Li s 117 1.104122 6 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.212986D+00 + MO Center= -7.9D-01, -1.5D+00, -8.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.985684 6 Li s 6 -3.135401 1 Li s + 115 -1.764331 6 Li dyy 10 -1.651997 1 Li s + 117 -1.551670 6 Li dzz 112 -1.543541 6 Li dxx + 27 1.307936 1 Li dyy 65 -1.256929 5 Li s + 26 -1.242331 1 Li dxz 98 1.221250 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.243276D+00 + MO Center= -9.9D-01, -1.6D+00, -9.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.467287 5 Li s 19 1.268677 1 Li dxy + 123 -1.223451 7 Li s 22 -1.208210 1 Li dyz + 73 -1.051788 5 Li s 25 -1.029114 1 Li dxy + 28 0.999043 1 Li dyz 131 0.961073 7 Li s + 53 -0.801548 4 H s 9 0.782890 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.296372D+00 + MO Center= -9.1D-01, -1.5D+00, -8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.565325 7 Li s 73 -1.374092 5 Li s + 17 -0.856886 1 Li pz 23 -0.853803 1 Li dzz + 15 0.808666 1 Li px 32 0.803983 2 H s + 18 0.737269 1 Li dxx 22 -0.725940 1 Li dyz + 19 0.697831 1 Li dxy 52 -0.678766 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.316700D+00 + MO Center= -7.7D-01, -1.5D+00, -8.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.488363 1 Li s 123 3.386603 7 Li s + 65 3.338440 5 Li s 94 -2.645280 6 Li s + 6 -2.541926 1 Li s 73 -1.581065 5 Li s + 26 1.433644 1 Li dxz 131 -1.429480 7 Li s + 27 1.369047 1 Li dyy 20 -1.221539 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.339769D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.536165 3 H s 148 -6.533968 8 H s + 49 2.877917 3 H pz 156 2.879002 8 H pz + 47 2.845985 3 H px 154 2.847179 8 H px + 102 -1.702563 6 Li s 14 1.397398 1 Li s + 149 -1.055447 8 H s 42 1.047665 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.399793D+00 + MO Center= -4.3D-01, -1.3D+00, -2.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.041677 7 Li s 65 5.362091 5 Li s + 146 -2.252625 7 Li dzz 144 -2.177853 7 Li dyy + 83 -2.012341 5 Li dxx 141 -1.984846 7 Li dxx + 86 -1.944878 5 Li dyy 88 -1.755020 5 Li dzz + 98 -1.589322 6 Li s 135 -1.490135 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.441998D+00 + MO Center= 3.6D-02, -1.2D+00, -2.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.276852 5 Li s 123 -9.294195 7 Li s + 83 -3.660920 5 Li dxx 88 -3.512658 5 Li dzz + 86 -3.463417 5 Li dyy 146 3.315760 7 Li dzz + 141 3.181761 7 Li dxx 144 3.122618 7 Li dyy + 82 -2.108185 5 Li dzz 135 1.888758 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.496561D+00 + MO Center= -4.8D-01, -1.2D+00, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.084010 7 Li s 65 11.237267 5 Li s + 94 8.771365 6 Li s 6 8.271999 1 Li s + 141 -4.505262 7 Li dxx 88 -4.204549 5 Li dzz + 144 -4.046513 7 Li dyy 146 -4.037725 7 Li dzz + 86 -3.781061 5 Li dyy 83 -3.752235 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.519988D+00 + MO Center= -4.5D-01, -1.1D+00, -3.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.868368 7 Li s 65 12.334807 5 Li s + 141 4.489355 7 Li dxx 88 -4.330069 5 Li dzz + 146 4.266194 7 Li dzz 83 -4.077196 5 Li dxx + 144 4.058207 7 Li dyy 86 -3.907155 5 Li dyy + 138 2.357101 7 Li dyy 80 -2.261674 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.527703D+00 + MO Center= 5.0D-01, -1.3D+00, 2.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.255465 6 Li s 65 -8.364063 5 Li s + 123 -7.147044 7 Li s 112 -6.441195 6 Li dxx + 117 -6.425069 6 Li dzz 6 6.230365 1 Li s + 115 -5.837101 6 Li dyy 109 -3.413692 6 Li dyy + 90 -3.176564 6 Li s 88 2.929164 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.611654D+00 + MO Center= -7.0D-01, -1.6D+00, -7.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.153562 1 Li s 94 -8.566740 6 Li s + 24 -7.618803 1 Li dxx 29 -7.603759 1 Li dzz + 27 -6.552649 1 Li dyy 21 -3.921727 1 Li dyy + 112 3.678207 6 Li dxx 2 -3.655410 1 Li s + 117 3.639672 6 Li dzz 18 -3.281344 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.240300D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.272129 6 Li s 14 -1.441940 1 Li s + 41 -1.445624 3 H s 148 -1.395641 8 H s + 40 1.128099 3 H s 147 1.115254 8 H s + 42 1.020495 3 H s 149 1.011760 8 H s + 98 -0.652188 6 Li s 33 0.519344 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366537D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.721490 8 H s 41 3.700761 3 H s + 102 3.434069 6 Li s 14 -2.250272 1 Li s + 149 2.019492 8 H s 42 -1.992822 3 H s + 150 -1.475141 8 H s 43 1.424148 3 H s + 147 1.106362 8 H s 40 -1.091853 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.398774D+00 + MO Center= 6.7D-02, -1.5D+00, -3.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.984165 4 H s 32 3.954816 2 H s + 51 -2.135323 4 H s 31 -2.086672 2 H s + 50 1.193064 4 H s 30 1.165106 2 H s + 68 -0.994723 5 Li pz 124 -0.976152 7 Li px + 95 0.865281 6 Li px 112 -0.801835 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.426277D+00 + MO Center= 3.2D-02, -1.5D+00, 3.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.158871 2 H s 52 -4.005462 4 H s + 31 -2.118401 2 H s 51 2.063958 4 H s + 30 1.188190 2 H s 50 -1.159892 4 H s + 95 1.142675 6 Li px 97 -1.074129 6 Li pz + 124 -0.937664 7 Li px 68 0.916010 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.232782D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.615898 6 Li s 41 -0.553412 3 H s + 148 -0.549404 8 H s 46 -0.525280 3 H pz + 153 0.525113 8 H pz 44 -0.519433 3 H px + 151 0.519326 8 H px 49 0.390358 3 H pz + 156 -0.391094 8 H pz 47 0.386026 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540164D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.920985 5 Li s 131 -0.911495 7 Li s + 44 0.592670 3 H px 151 0.594497 8 H px + 46 -0.586036 3 H pz 153 -0.587759 8 H pz + 15 -0.318324 1 Li px 17 0.318074 1 Li pz + 47 -0.285238 3 H px 154 -0.285681 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558606D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.094014 6 Li s 45 -0.839360 3 H py + 152 -0.834226 8 H py 33 -0.801442 2 H s + 53 -0.788398 4 H s 48 0.412311 3 H py + 155 0.409834 8 H py 94 0.306201 6 Li s + 99 -0.291710 6 Li px 101 -0.282735 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.705738D+00 + MO Center= -1.7D-02, -1.5D+00, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.895454 2 H py 55 -0.851391 4 H py + 52 0.637283 4 H s 32 -0.619703 2 H s + 38 -0.570939 2 H py 58 0.544765 4 H py + 131 0.348036 7 Li s 73 -0.329263 5 Li s + 33 -0.308501 2 H s 53 0.277967 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.735541D+00 + MO Center= 9.6D-02, -1.4D+00, -4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.903083 4 H py 35 0.859890 2 H py + 52 -0.817414 4 H s 32 -0.755627 2 H s + 33 -0.596132 2 H s 53 -0.598142 4 H s + 58 -0.598930 4 H py 38 -0.568432 2 H py + 14 0.471317 1 Li s 68 0.392913 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826289D+00 + MO Center= 1.4D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.533038 1 Li s 54 -0.889780 4 H px + 36 -0.766462 2 H pz 57 0.670472 4 H px + 10 -0.645967 1 Li s 7 0.628755 1 Li px + 39 0.577310 2 H pz 52 -0.552941 4 H s + 9 0.534514 1 Li pz 102 0.490084 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.843913D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.647004 3 H px 151 -0.645029 8 H px + 46 -0.639750 3 H pz 153 0.637771 8 H pz + 47 -0.469857 3 H px 154 0.468557 8 H px + 49 0.464597 3 H pz 156 -0.463278 8 H pz + 69 0.054196 5 Li s 127 -0.051315 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.845312D+00 + MO Center= 6.6D-01, 4.1D+00, 7.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.896748 8 H py 45 0.890923 3 H py + 155 0.652490 8 H py 48 -0.648773 3 H py + 98 0.236089 6 Li s 36 0.188369 2 H pz + 10 -0.185935 1 Li s 9 -0.169267 1 Li pz + 73 -0.160236 5 Li s 32 0.157574 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.845365D+00 + MO Center= -7.8D-02, -1.3D+00, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.932928 2 H pz 32 0.890422 2 H s + 54 -0.830338 4 H px 52 -0.810142 4 H s + 9 -0.717915 1 Li pz 39 -0.720164 2 H pz + 7 0.645806 1 Li px 57 0.642028 4 H px + 131 0.562057 7 Li s 73 -0.522660 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.981323D+00 + MO Center= -3.5D-01, -1.5D+00, 3.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.354943 7 Li s 34 -1.031748 2 H px + 37 0.928899 2 H px 65 -0.848716 5 Li s + 56 0.758814 4 H pz 59 -0.685016 4 H pz + 94 -0.396172 6 Li s 144 -0.392599 7 Li dyy + 73 0.366509 5 Li s 95 0.345093 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.993382D+00 + MO Center= 4.2D-01, -1.5D+00, -2.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.561422 6 Li s 65 -1.306809 5 Li s + 123 -1.026942 7 Li s 56 0.955022 4 H pz + 59 -0.870106 4 H pz 115 -0.726034 6 Li dyy + 34 0.642549 2 H px 112 -0.582985 6 Li dxx + 37 -0.579069 2 H px 6 0.565151 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.312868D+00 + MO Center= -4.3D-02, -1.2D+00, -2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.048060 6 Li s 65 3.020147 5 Li s + 123 2.800395 7 Li s 6 -1.440575 1 Li s + 89 -0.934174 6 Li s 60 -0.899884 5 Li s + 118 -0.824717 7 Li s 86 -0.758972 5 Li dyy + 83 -0.740497 5 Li dxx 115 -0.739589 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335958D+00 + MO Center= -7.4D-01, -9.7D-01, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.402947 7 Li s 65 3.263436 5 Li s + 118 1.154109 7 Li s 60 -1.119500 5 Li s + 73 1.085033 5 Li s 131 -1.071828 7 Li s + 119 -0.905300 7 Li s 61 0.882374 5 Li s + 144 0.873910 7 Li dyy 146 0.873029 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.367405D+00 + MO Center= -7.0D-01, -1.4D+00, -6.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.183043 1 Li s 65 1.601904 5 Li s + 123 1.586237 7 Li s 1 -1.209416 1 Li s + 2 1.001071 1 Li s 102 -0.986694 6 Li s + 94 -0.839975 6 Li s 27 -0.799530 1 Li dyy + 29 -0.760168 1 Li dzz 24 -0.755024 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.425975D+00 + MO Center= 7.7D-02, -1.5D+00, 9.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.891298 1 Li s 94 2.715215 6 Li s + 89 -1.157672 6 Li s 90 1.012237 6 Li s + 1 -0.926075 1 Li s 27 -0.764294 1 Li dyy + 24 -0.758882 1 Li dxx 29 -0.757065 1 Li dzz + 106 -0.720370 6 Li dxx 111 -0.715718 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.037855D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642240 3 H s 148 -1.640602 8 H s + 102 -1.090258 6 Li s 49 0.946324 3 H pz + 156 0.946229 8 H pz 47 0.935850 3 H px + 154 0.935740 8 H px 46 -0.831492 3 H pz + 153 -0.831427 8 H pz 44 -0.822302 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782096D+00 + MO Center= -3.0D+00, -9.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586900 7 Li s 119 0.437358 7 Li s + 123 0.074236 7 Li s 131 -0.054363 7 Li s + 141 -0.035816 7 Li dxx 146 -0.033502 7 Li dzz + 33 0.032013 2 H s 144 -0.031969 7 Li dyy + + Vector 2 Occ=1.000000D+00 E=-1.781393D+00 + MO Center= 1.6D+00, -9.4D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586875 5 Li s 61 0.437417 5 Li s + 65 0.072929 5 Li s 73 -0.054938 5 Li s + 88 -0.035560 5 Li dzz 83 -0.033137 5 Li dxx + 86 -0.031666 5 Li dyy 53 0.030593 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771698D+00 + MO Center= 1.0D+00, -1.5D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587261 6 Li s 90 0.434998 6 Li s + 94 0.079262 6 Li s 112 -0.042749 6 Li dxx + 117 -0.042109 6 Li dzz 115 -0.036143 6 Li dyy + 102 -0.031112 6 Li s 33 0.028392 2 H s + 53 0.026125 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.751981D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587381 1 Li s 2 0.433280 1 Li s + 6 0.097990 1 Li s 24 -0.047428 1 Li dxx + 29 -0.047410 1 Li dzz 14 -0.046859 1 Li s + 27 -0.040457 1 Li dyy 10 0.028351 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.408992D-01 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247286 3 H s 148 0.247198 8 H s + 42 0.187687 3 H s 149 0.186765 8 H s + 40 0.182074 3 H s 147 0.182000 8 H s + 102 0.083563 6 Li s 98 0.046944 6 Li s + 33 -0.030854 2 H s 53 -0.030317 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.905869D-01 + MO Center= 4.7D-02, -1.4D+00, -6.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.325298 4 H s 32 0.316831 2 H s + 6 0.170843 1 Li s 51 0.171346 4 H s + 94 0.166837 6 Li s 31 0.164395 2 H s + 50 0.117756 4 H s 30 0.113228 2 H s + 65 0.094631 5 Li s 98 0.091148 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.634033D-01 + MO Center= -2.7D-02, -1.4D+00, 1.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.359949 2 H s 52 -0.345065 4 H s + 31 0.190014 2 H s 51 -0.184862 4 H s + 123 0.134939 7 Li s 65 -0.134044 5 Li s + 30 0.126398 2 H s 50 -0.122716 4 H s + 61 0.057103 5 Li s 119 -0.056281 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.581284D-01 + MO Center= -3.5D-01, -7.2D-01, -1.4D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.511929 5 Li s 65 0.453488 5 Li s + 127 0.418502 7 Li s 123 0.373270 7 Li s + 102 -0.243741 6 Li s 53 -0.237056 4 H s + 68 -0.195717 5 Li pz 73 0.190705 5 Li s + 33 -0.184365 2 H s 124 -0.157842 7 Li px + + Vector 9 Occ=0.000000D+00 E=-1.550267D-01 + MO Center= -1.4D+00, -7.1D-01, -2.6D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.617995 7 Li s 73 0.588198 5 Li s + 127 -0.476556 7 Li s 123 -0.453737 7 Li s + 69 0.397255 5 Li s 65 0.375313 5 Li s + 33 0.264844 2 H s 15 -0.239186 1 Li px + 17 0.234900 1 Li pz 53 -0.230424 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.463542D-01 + MO Center= 1.7D+00, -1.4D+00, 1.6D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.767048 6 Li s 102 0.394067 6 Li s + 14 -0.388793 1 Li s 94 0.286223 6 Li s + 10 -0.256447 1 Li s 6 -0.181895 1 Li s + 95 0.138708 6 Li px 53 -0.137451 4 H s + 33 -0.131521 2 H s 97 0.132087 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.273662D-01 + MO Center= -5.2D-01, -2.4D+00, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.804396 1 Li s 10 0.665540 1 Li s + 102 -0.329516 6 Li s 100 -0.229077 6 Li py + 53 -0.220814 4 H s 33 -0.219573 2 H s + 131 -0.197395 7 Li s 73 -0.195707 5 Li s + 98 0.163596 6 Li s 71 -0.149567 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.209913D-01 + MO Center= -6.5D-01, -7.2D-01, -7.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.738194 1 Li s 10 0.570414 1 Li s + 73 -0.365574 5 Li s 131 -0.364669 7 Li s + 53 -0.227030 4 H s 33 -0.221106 2 H s + 100 0.221756 6 Li py 70 -0.177723 5 Li px + 6 0.174002 1 Li s 130 -0.165516 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.088162D-01 + MO Center= 5.2D-02, -9.7D-01, 4.6D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.672470 4 H s 33 0.647873 2 H s + 131 -0.572584 7 Li s 73 0.552566 5 Li s + 101 -0.417506 6 Li pz 99 0.407144 6 Li px + 17 0.295501 1 Li pz 15 -0.281228 1 Li px + 70 0.239847 5 Li px 130 -0.231531 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.031658D-01 + MO Center= -5.0D-01, -1.4D+00, -4.8D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.459013 5 Li py 129 -0.450010 7 Li py + 99 -0.189951 6 Li px 101 0.179135 6 Li pz + 70 -0.165019 5 Li px 125 -0.162699 7 Li py + 130 0.161853 7 Li pz 67 0.159719 5 Li py + 69 0.116046 5 Li s 65 0.108884 5 Li s + + Vector 15 Occ=0.000000D+00 E=-9.219157D-02 + MO Center= 5.1D-01, -7.3D-01, 5.5D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.469858 6 Li s 14 -2.171254 1 Li s + 100 0.846188 6 Li py 43 -0.725242 3 H s + 150 0.640828 8 H s 12 -0.431556 1 Li py + 103 -0.396510 6 Li px 105 -0.379535 6 Li pz + 104 0.351517 6 Li py 17 -0.339404 1 Li pz + + Vector 16 Occ=0.000000D+00 E=-8.803134D-02 + MO Center= 2.0D-02, -9.2D-01, 7.6D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.620303 6 Li s 33 -1.161889 2 H s + 53 -1.114456 4 H s 14 -0.848615 1 Li s + 72 0.528915 5 Li pz 128 0.520404 7 Li px + 69 0.517130 5 Li s 127 0.511351 7 Li s + 99 -0.457656 6 Li px 101 -0.415749 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.602523D-02 + MO Center= 3.9D-01, -1.2D+00, 3.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.863967 5 Li s 131 -1.845865 7 Li s + 53 -1.336118 4 H s 33 1.303626 2 H s + 101 -0.844289 6 Li pz 99 0.805274 6 Li px + 70 -0.509167 5 Li px 17 0.504897 1 Li pz + 15 -0.486249 1 Li px 130 0.485297 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.461369D-02 + MO Center= 2.9D-02, -8.9D-01, 3.9D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.824725 6 Li s 73 -2.551006 5 Li s + 131 -2.387759 7 Li s 14 1.358958 1 Li s + 150 0.804319 8 H s 12 -0.778246 1 Li py + 43 -0.747430 3 H s 76 -0.669016 5 Li pz + 132 -0.642956 7 Li px 103 -0.638524 6 Li px + + Vector 19 Occ=0.000000D+00 E=-6.892213D-02 + MO Center= -8.8D-01, -1.2D+00, -8.6D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.061646 1 Li s 102 -2.054307 6 Li s + 131 -1.094535 7 Li s 17 1.077832 1 Li pz + 15 1.037012 1 Li px 33 -0.908536 2 H s + 73 -0.870211 5 Li s 53 -0.826621 4 H s + 10 -0.580234 1 Li s 13 0.579526 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.748813D-02 + MO Center= 1.9D+00, 7.9D-02, 1.8D+00, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.662702 6 Li s 14 8.311826 1 Li s + 15 1.158061 1 Li px 150 -1.134112 8 H s + 103 1.100395 6 Li px 105 1.099926 6 Li pz + 17 1.064862 1 Li pz 43 1.008114 3 H s + 10 0.803560 1 Li s 33 -0.783447 2 H s + + Vector 21 Occ=0.000000D+00 E=-6.257421D-02 + MO Center= -9.7D-02, 3.3D-01, -2.3D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.171511 6 Li s 73 -3.065271 5 Li s + 131 -2.792427 7 Li s 98 2.723166 6 Li s + 33 -1.719813 2 H s 53 -1.716716 4 H s + 43 -1.305536 3 H s 101 -0.935474 6 Li pz + 99 -0.916105 6 Li px 150 0.917379 8 H s + + Vector 22 Occ=0.000000D+00 E=-5.707479D-02 + MO Center= 6.6D-01, -3.4D-01, 5.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.270024 5 Li s 131 -5.154317 7 Li s + 105 1.796053 6 Li pz 103 -1.674441 6 Li px + 76 1.521447 5 Li pz 132 -1.508117 7 Li px + 101 1.328020 6 Li pz 99 -1.279138 6 Li px + 128 -0.851969 7 Li px 72 0.836868 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.340862D-02 + MO Center= -2.7D-01, -1.4D+00, -6.7D-02, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.966423 6 Li s 14 -3.385184 1 Li s + 131 -2.020556 7 Li s 10 -1.751613 1 Li s + 73 -1.402214 5 Li s 103 -1.367878 6 Li px + 105 -1.205755 6 Li pz 150 0.610214 8 H s + 99 -0.532313 6 Li px 98 0.524395 6 Li s + + Vector 24 Occ=0.000000D+00 E=-5.133445D-02 + MO Center= 1.3D+00, -5.9D-01, 1.1D+00, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.873833 6 Li s 14 12.669831 1 Li s + 98 -3.379345 6 Li s 103 2.823322 6 Li px + 10 2.778709 1 Li s 105 2.714162 6 Li pz + 15 2.149329 1 Li px 17 2.083348 1 Li pz + 43 1.622196 3 H s 150 -1.623354 8 H s + + Vector 25 Occ=0.000000D+00 E=-4.842277D-02 + MO Center= -1.5D+00, -1.7D-01, -1.3D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.661062 5 Li s 131 -3.543622 7 Li s + 76 1.436698 5 Li pz 132 -1.370898 7 Li px + 127 -1.231451 7 Li s 69 1.219730 5 Li s + 103 -1.020320 6 Li px 105 0.951608 6 Li pz + 72 0.939293 5 Li pz 128 -0.936655 7 Li px + + Vector 26 Occ=0.000000D+00 E=-4.723747D-02 + MO Center= -1.8D+00, -2.0D+00, -2.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.552765 1 Li s 73 -3.278859 5 Li s + 10 3.028768 1 Li s 131 -2.890714 7 Li s + 102 -2.811126 6 Li s 74 1.182264 5 Li px + 16 1.140815 1 Li py 134 1.102177 7 Li pz + 33 -1.018173 2 H s 17 1.011308 1 Li pz + + Vector 27 Occ=0.000000D+00 E=-4.450915D-02 + MO Center= -6.0D-01, -2.2D+00, -4.5D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.898115 5 Li s 131 -6.772533 7 Li s + 105 1.802091 6 Li pz 103 -1.543800 6 Li px + 17 1.506563 1 Li pz 15 -1.283995 1 Li px + 75 -1.130378 5 Li py 133 1.065737 7 Li py + 134 1.030636 7 Li pz 69 1.022164 5 Li s + + Vector 28 Occ=0.000000D+00 E=-4.246253D-02 + MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.918647 7 Li s 73 5.780847 5 Li s + 103 -2.073131 6 Li px 105 2.000272 6 Li pz + 132 -1.649598 7 Li px 76 1.619874 5 Li pz + 134 1.000084 7 Li pz 74 -0.933330 5 Li px + 133 -0.563476 7 Li py 75 0.560105 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.626484D-02 + MO Center= -1.1D+00, -1.1D+00, -1.0D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.447578 1 Li s 73 -11.816625 5 Li s + 131 -11.569338 7 Li s 102 8.036435 6 Li s + 16 3.555983 1 Li py 76 -2.775088 5 Li pz + 132 -2.656013 7 Li px 98 2.051484 6 Li s + 134 1.589424 7 Li pz 74 1.560699 5 Li px + + Vector 30 Occ=0.000000D+00 E=-3.576377D-02 + MO Center= 5.5D-01, -1.1D+00, 6.4D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.621482 1 Li s 102 -15.640064 6 Li s + 73 -6.301557 5 Li s 131 -5.610970 7 Li s + 10 3.322540 1 Li s 15 3.104950 1 Li px + 103 2.975401 6 Li px 105 2.926681 6 Li pz + 17 2.762236 1 Li pz 104 2.411537 6 Li py + + Vector 31 Occ=0.000000D+00 E=-3.220629D-02 + MO Center= -3.4D-01, -1.7D+00, -3.6D-01, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.198673 1 Li s 73 -11.171901 5 Li s + 131 -10.218274 7 Li s 102 -6.339380 6 Li s + 10 4.197288 1 Li s 15 3.882379 1 Li px + 17 3.425340 1 Li pz 98 -3.345142 6 Li s + 76 -2.828490 5 Li pz 132 -2.701622 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.025590D-02 + MO Center= -1.9D+00, -1.5D+00, -1.4D+00, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.792961 1 Li s 131 -8.318932 7 Li s + 73 -4.341978 5 Li s 17 3.295674 1 Li pz + 132 -3.160751 7 Li px 76 -2.608233 5 Li pz + 15 1.622908 1 Li px 16 1.472393 1 Li py + 69 1.224164 5 Li s 102 1.175351 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.639280D-02 + MO Center= -7.6D-01, -9.9D-01, -1.1D+00, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 55.236953 5 Li s 131 -53.651803 7 Li s + 15 -23.654540 1 Li px 17 23.430322 1 Li pz + 74 -9.922618 5 Li px 134 9.763617 7 Li pz + 76 7.119884 5 Li pz 132 -6.627934 7 Li px + 75 -4.020530 5 Li py 133 3.934460 7 Li py + + Vector 34 Occ=0.000000D+00 E=-2.503378D-02 + MO Center= -4.6D-02, -1.8D+00, 3.9D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.526496 5 Li s 131 -19.731045 7 Li s + 14 -8.222910 1 Li s 15 -7.316887 1 Li px + 17 6.306154 1 Li pz 103 -6.052341 6 Li px + 105 4.825741 6 Li pz 76 4.224319 5 Li pz + 132 -3.565528 7 Li px 102 3.366571 6 Li s + + Vector 35 Occ=0.000000D+00 E=-2.483125D-02 + MO Center= 8.4D-01, -4.5D-01, 7.8D-01, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 39.187071 1 Li s 131 -17.201717 7 Li s + 102 -12.576962 6 Li s 73 -9.182876 5 Li s + 134 4.040282 7 Li pz 98 3.845055 6 Li s + 105 3.847403 6 Li pz 74 3.702388 5 Li px + 17 3.059462 1 Li pz 132 -2.998932 7 Li px + + Vector 36 Occ=0.000000D+00 E=-2.390778D-02 + MO Center= -1.6D+00, -6.8D-01, -1.8D+00, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 45.253337 6 Li s 14 -38.362178 1 Li s + 105 -7.269436 6 Li pz 17 -7.157036 1 Li pz + 103 -6.885849 6 Li px 15 -6.621703 1 Li px + 73 -4.955841 5 Li s 98 3.534173 6 Li s + 131 -2.550584 7 Li s 16 -2.398250 1 Li py + + Vector 37 Occ=0.000000D+00 E=-2.199548D-02 + MO Center= -1.5D+00, -1.6D+00, -1.6D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.484273 5 Li s 131 -27.094144 7 Li s + 17 17.518006 1 Li pz 15 -16.769749 1 Li px + 74 -6.141582 5 Li px 134 6.101584 7 Li pz + 103 2.827436 6 Li px 53 -2.649898 4 H s + 133 2.282615 7 Li py 33 2.199764 2 H s + + Vector 38 Occ=0.000000D+00 E=-2.085018D-02 + MO Center= 1.2D+00, -9.7D-01, 1.2D+00, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.900643 1 Li s 131 -18.542253 7 Li s + 73 -16.482268 5 Li s 102 15.094235 6 Li s + 98 -7.211273 6 Li s 10 4.713503 1 Li s + 134 4.417608 7 Li pz 74 3.959956 5 Li px + 103 -3.785048 6 Li px 105 -3.774975 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.687397D-02 + MO Center= -5.7D-01, 1.8D-01, -7.6D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.707464 1 Li s 73 -19.120263 5 Li s + 131 -19.054045 7 Li s 102 13.298645 6 Li s + 10 -4.463983 1 Li s 74 4.164708 5 Li px + 134 4.157428 7 Li pz 76 -4.079709 5 Li pz + 132 -3.962484 7 Li px 16 3.890839 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.235229D-02 + MO Center= -1.6D-01, -9.5D-02, -1.3D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.286703 5 Li s 131 -13.320585 7 Li s + 69 -6.006992 5 Li s 127 5.916144 7 Li s + 17 5.805075 1 Li pz 15 -5.757140 1 Li px + 13 -4.433603 1 Li pz 11 4.361204 1 Li px + 134 3.357556 7 Li pz 74 -3.287158 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.134285D-02 + MO Center= -7.8D-01, -3.1D-01, -8.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.075084 1 Li s 131 -8.790669 7 Li s + 73 -8.644738 5 Li s 10 -5.886197 1 Li s + 102 4.790191 6 Li s 98 4.349615 6 Li s + 17 2.318945 1 Li pz 15 2.251512 1 Li px + 13 -2.102600 1 Li pz 11 -2.015456 1 Li px + + Vector 42 Occ=0.000000D+00 E=-2.918875D-03 + MO Center= -1.7D-01, -1.9D+00, -3.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.459776 1 Li s 102 -4.968917 6 Li s + 103 0.957462 6 Li px 105 0.960298 6 Li pz + 16 -0.897630 1 Li py 15 0.855560 1 Li px + 100 0.850208 6 Li py 17 0.843623 1 Li pz + 53 0.843550 4 H s 12 0.748076 1 Li py + + Vector 43 Occ=0.000000D+00 E= 3.993836D-03 + MO Center= 1.2D+00, -7.5D-02, 9.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.731230 1 Li s 102 -26.297055 6 Li s + 103 4.672720 6 Li px 105 4.464155 6 Li pz + 69 3.718247 5 Li s 15 3.174889 1 Li px + 127 3.122569 7 Li s 53 -3.085536 4 H s + 98 2.921604 6 Li s 17 2.617185 1 Li pz + + Vector 44 Occ=0.000000D+00 E= 9.182331D-03 + MO Center= -8.4D-01, -5.8D-01, -1.2D+00, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.926606 6 Li s 14 -6.945468 1 Li s + 73 -6.912130 5 Li s 131 5.144764 7 Li s + 17 -4.902036 1 Li pz 10 2.884896 1 Li s + 53 -2.389235 4 H s 98 2.337909 6 Li s + 127 -2.223566 7 Li s 128 -2.016423 7 Li px + + Vector 45 Occ=0.000000D+00 E= 9.980704D-03 + MO Center= -1.4D+00, -2.8D+00, -1.0D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.768463 7 Li s 69 2.694303 5 Li s + 105 -2.681554 6 Li pz 33 2.552216 2 H s + 73 -2.466577 5 Li s 131 2.310350 7 Li s + 53 -2.224957 4 H s 102 2.226823 6 Li s + 15 -2.145721 1 Li px 14 -1.900003 1 Li s + + Vector 46 Occ=0.000000D+00 E= 1.033181D-02 + MO Center= -5.3D-01, -2.7D+00, -3.5D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.379527 5 Li s 131 -27.399499 7 Li s + 15 -14.427736 1 Li px 17 13.754646 1 Li pz + 33 -5.965803 2 H s 53 5.716191 4 H s + 74 -4.819957 5 Li px 134 4.776495 7 Li pz + 69 -4.744593 5 Li s 127 4.333087 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.455304D-02 + MO Center= -8.8D-01, -4.3D-02, -6.2D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.504324 7 Li s 73 15.423269 5 Li s + 17 5.470536 1 Li pz 15 -5.309480 1 Li px + 134 2.701631 7 Li pz 33 -2.654507 2 H s + 53 2.653212 4 H s 74 -2.607718 5 Li px + 69 -2.455690 5 Li s 76 2.289320 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.833924D-02 + MO Center= 6.0D-01, -1.4D+00, 6.4D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.640273 1 Li s 102 20.655490 6 Li s + 131 -20.646170 7 Li s 73 -20.306770 5 Li s + 98 -5.852171 6 Li s 76 -5.000601 5 Li pz + 132 -4.976498 7 Li px 134 2.796201 7 Li pz + 74 2.626104 5 Li px 105 -2.614887 6 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.282591D-02 + MO Center= -8.5D-01, -9.3D-01, -7.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.826143 1 Li s 102 -35.871139 6 Li s + 98 7.394305 6 Li s 17 6.355392 1 Li pz + 10 -6.209038 1 Li s 15 6.226757 1 Li px + 103 6.220610 6 Li px 105 5.903844 6 Li pz + 73 -3.648971 5 Li s 131 -3.518742 7 Li s + + Vector 50 Occ=0.000000D+00 E= 2.716574D-02 + MO Center= -3.0D-01, -1.3D+00, -1.4D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.019487 6 Li s 131 -4.969503 7 Li s + 73 -4.587638 5 Li s 14 2.527435 1 Li s + 98 1.807703 6 Li s 100 1.741918 6 Li py + 129 -1.281492 7 Li py 71 -1.264426 5 Li py + 133 1.264961 7 Li py 128 -1.258563 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.065726D-02 + MO Center= -2.3D-01, -1.1D+00, -1.0D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.176488 7 Li s 73 11.046652 5 Li s + 105 3.376512 6 Li pz 103 -3.241701 6 Li px + 69 -2.935890 5 Li s 132 -2.902772 7 Li px + 76 2.884470 5 Li pz 127 2.883800 7 Li s + 101 -2.133389 6 Li pz 17 2.065838 1 Li pz + + Vector 52 Occ=0.000000D+00 E= 3.256193D-02 + MO Center= -4.4D-01, -1.4D+00, -9.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 37.407784 5 Li s 131 -35.055166 7 Li s + 15 -15.897137 1 Li px 17 15.720103 1 Li pz + 53 -6.730785 4 H s 74 -6.341611 5 Li px + 134 5.885508 7 Li pz 33 5.566421 2 H s + 76 4.156063 5 Li pz 132 -3.776686 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.562303D-02 + MO Center= -8.3D-01, -2.4D+00, -3.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.024106 1 Li s 131 -13.352223 7 Li s + 102 -8.256608 6 Li s 73 -6.146279 5 Li s + 33 4.183490 2 H s 17 3.472433 1 Li pz + 98 -3.088289 6 Li s 134 2.879912 7 Li pz + 53 2.751266 4 H s 10 -2.384924 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.935899D-02 + MO Center= -1.4D+00, -8.4D-01, -1.3D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.747203 1 Li s 73 -14.042241 5 Li s + 131 -14.110656 7 Li s 10 -8.389605 1 Li s + 127 4.652678 7 Li s 69 4.435088 5 Li s + 134 3.408423 7 Li pz 74 3.335107 5 Li px + 33 -2.997468 2 H s 16 2.914954 1 Li py + + Vector 55 Occ=0.000000D+00 E= 5.361779D-02 + MO Center= -1.1D-01, -1.6D+00, -8.9D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -9.277904 6 Li s 33 8.543552 2 H s + 53 8.064160 4 H s 102 3.926215 6 Li s + 10 3.491226 1 Li s 99 2.554707 6 Li px + 101 2.489607 6 Li pz 69 -2.389479 5 Li s + 127 -2.378240 7 Li s 131 -2.374812 7 Li s + + Vector 56 Occ=0.000000D+00 E= 6.312384D-02 + MO Center= -4.9D-03, -9.4D-01, -1.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.798418 2 H s 53 -5.292427 4 H s + 69 4.650623 5 Li s 127 -4.390575 7 Li s + 73 -2.924617 5 Li s 131 1.944946 7 Li s + 72 1.768627 5 Li pz 128 -1.678339 7 Li px + 70 -1.464942 5 Li px 130 1.368037 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.353803D-02 + MO Center= -5.7D-01, -1.1D+00, -6.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.570924 4 H s 33 7.436607 2 H s + 10 -6.395263 1 Li s 14 3.765521 1 Li s + 11 -2.281879 1 Li px 13 -2.074575 1 Li pz + 73 -1.850517 5 Li s 94 -1.855449 6 Li s + 69 -1.689747 5 Li s 131 -1.696764 7 Li s + + Vector 58 Occ=0.000000D+00 E= 8.257871D-02 + MO Center= 1.5D-01, 1.3D+00, 2.5D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.275572 6 Li s 73 -6.336876 5 Li s + 53 4.566583 4 H s 14 -4.537040 1 Li s + 33 4.363027 2 H s 150 -3.358990 8 H s + 127 -3.319103 7 Li s 43 2.977494 3 H s + 131 -2.581374 7 Li s 103 -2.563129 6 Li px + + Vector 59 Occ=0.000000D+00 E= 8.412636D-02 + MO Center= -5.3D-01, -1.3D+00, -5.9D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.930572 7 Li s 73 -6.789433 5 Li s + 69 5.548339 5 Li s 127 -4.570691 7 Li s + 13 4.461531 1 Li pz 15 4.082506 1 Li px + 11 -3.833112 1 Li px 17 -3.771896 1 Li pz + 102 -3.252040 6 Li s 70 -2.096692 5 Li px + + Vector 60 Occ=0.000000D+00 E= 9.246455D-02 + MO Center= 2.1D-01, 1.2D+00, 1.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.390273 1 Li s 102 -10.034207 6 Li s + 98 -4.104869 6 Li s 43 -3.424181 3 H s + 150 3.369724 8 H s 10 3.265862 1 Li s + 42 1.818209 3 H s 149 -1.793407 8 H s + 17 1.621542 1 Li pz 15 1.538694 1 Li px + + Vector 61 Occ=0.000000D+00 E= 9.876295D-02 + MO Center= -3.9D-01, -1.1D+00, -3.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.077965 2 H s 53 -3.906158 4 H s + 69 1.385817 5 Li s 127 -1.273295 7 Li s + 73 -0.893843 5 Li s 131 0.638557 7 Li s + 142 0.612801 7 Li dxy 87 -0.609515 5 Li dyz + 95 0.601593 6 Li px 72 0.583389 5 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.171026D-01 + MO Center= -7.5D-01, -1.3D+00, -7.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.295372 7 Li s 69 4.265559 5 Li s + 33 4.200052 2 H s 53 -3.592039 4 H s + 73 -3.298190 5 Li s 131 3.079299 7 Li s + 11 -2.659397 1 Li px 13 2.567106 1 Li pz + 15 1.436442 1 Li px 17 -1.427426 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.242319D-01 + MO Center= -7.7D-02, -1.4D+00, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.285214 1 Li s 33 -4.275622 2 H s + 53 -4.000856 4 H s 94 1.558735 6 Li s + 13 1.440710 1 Li pz 102 -1.377653 6 Li s + 11 1.105924 1 Li px 95 -1.099334 6 Li px + 131 1.072241 7 Li s 97 -0.991220 6 Li pz + + Vector 64 Occ=0.000000D+00 E= 1.328913D-01 + MO Center= -1.7D-01, -1.2D+00, -8.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.289459 2 H s 98 -1.574263 6 Li s + 102 -1.163867 6 Li s 53 1.067674 4 H s + 69 -0.996746 5 Li s 127 -0.890798 7 Li s + 10 0.864575 1 Li s 14 0.799200 1 Li s + 99 0.770469 6 Li px 86 0.736816 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 1.335698D-01 + MO Center= -6.3D-01, -1.2D+00, 1.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.132756 4 H s 33 -4.478901 2 H s + 11 -1.752381 1 Li px 13 1.595470 1 Li pz + 127 -0.914320 7 Li s 65 -0.905431 5 Li s + 123 0.820799 7 Li s 97 0.813261 6 Li pz + 95 -0.799754 6 Li px 144 0.794361 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.452755D-01 + MO Center= -6.7D-01, -1.0D+00, -6.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.517684 4 H s 33 3.204173 2 H s + 98 -2.963028 6 Li s 10 1.377002 1 Li s + 84 1.136572 5 Li dxy 145 1.138062 7 Li dyz + 69 -0.990685 5 Li s 94 -0.935343 6 Li s + 127 -0.898358 7 Li s 6 -0.723443 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.690524D-01 + MO Center= -3.9D-01, -1.0D+00, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.847173 6 Li s 14 -2.758876 1 Li s + 98 -2.107422 6 Li s 10 2.089103 1 Li s + 53 0.932717 4 H s 142 -0.884652 7 Li dxy + 33 0.853115 2 H s 87 -0.833665 5 Li dyz + 103 -0.736286 6 Li px 11 0.728496 1 Li px + + Vector 68 Occ=0.000000D+00 E= 1.782658D-01 + MO Center= 1.6D-01, -1.3D+00, 8.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.517375 2 H s 53 -1.466213 4 H s + 52 -1.128984 4 H s 32 1.069592 2 H s + 87 -1.054365 5 Li dyz 116 -0.989395 6 Li dyz + 73 -0.970071 5 Li s 142 0.974157 7 Li dxy + 113 0.950979 6 Li dxy 131 0.856376 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.026232D-01 + MO Center= -9.9D-02, -1.2D+00, -9.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.545133 7 Li s 69 2.466915 5 Li s + 98 -2.161665 6 Li s 10 -2.085954 1 Li s + 128 1.065636 7 Li px 72 1.053776 5 Li pz + 85 -1.026114 5 Li dxz 143 -1.028356 7 Li dxz + 101 1.011343 6 Li pz 99 0.991458 6 Li px + + Vector 70 Occ=0.000000D+00 E= 2.204327D-01 + MO Center= -4.1D-01, -1.5D+00, -5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 9.353145 4 H s 33 8.923875 2 H s + 98 -6.343638 6 Li s 69 -2.645823 5 Li s + 127 -2.649477 7 Li s 6 -2.457088 1 Li s + 94 -2.439799 6 Li s 65 -1.894497 5 Li s + 102 1.859915 6 Li s 123 -1.690689 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.231240D-01 + MO Center= 5.0D-01, -1.4D+00, 4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 7.248079 6 Li s 53 -5.727325 4 H s + 14 -5.062393 1 Li s 33 -4.733692 2 H s + 131 3.521052 7 Li s 73 2.805272 5 Li s + 94 1.963926 6 Li s 52 -1.841457 4 H s + 102 -1.810519 6 Li s 101 -1.520844 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.286035D-01 + MO Center= -5.3D-01, -1.5D+00, -3.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.281926 2 H s 73 -4.584530 5 Li s + 131 3.988544 7 Li s 53 -3.323612 4 H s + 17 -2.452107 1 Li pz 15 2.431513 1 Li px + 32 1.553392 2 H s 9 -1.451874 1 Li pz + 95 1.317351 6 Li px 7 1.293442 1 Li px + + Vector 73 Occ=0.000000D+00 E= 2.408499D-01 + MO Center= -1.7D-01, -1.2D+00, -4.9D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.771054 2 H s 53 -4.083956 4 H s + 127 -3.370759 7 Li s 69 3.300064 5 Li s + 32 2.202675 2 H s 52 -1.992337 4 H s + 73 -1.591184 5 Li s 124 -1.451943 7 Li px + 123 -1.390363 7 Li s 68 1.347715 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.577069D-01 + MO Center= -9.9D-01, -1.5D+00, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.086315 4 H s 32 1.975645 2 H s + 33 1.795192 2 H s 24 1.376743 1 Li dxx + 53 -1.381837 4 H s 29 -1.336507 1 Li dzz + 25 -0.909934 1 Li dxy 95 0.842527 6 Li px + 68 0.817393 5 Li pz 124 -0.762478 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.579641D-01 + MO Center= -3.3D-01, -1.4D+00, -2.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.693320 1 Li s 102 -3.612546 6 Li s + 28 1.576327 1 Li dyz 25 1.424743 1 Li dxy + 113 1.374859 6 Li dxy 116 1.362708 6 Li dyz + 53 -1.064474 4 H s 32 1.000153 2 H s + 8 0.792820 1 Li py 33 -0.769070 2 H s + + Vector 76 Occ=0.000000D+00 E= 2.759757D-01 + MO Center= 4.2D-01, -1.2D+00, 1.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.272628 6 Li s 94 -5.472133 6 Li s + 14 -5.251816 1 Li s 52 4.390877 4 H s + 53 4.224081 4 H s 97 3.849399 6 Li pz + 32 3.798572 2 H s 95 3.756675 6 Li px + 33 3.623276 2 H s 65 -2.983382 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.911437D-01 + MO Center= -2.4D-02, -1.3D+00, -6.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.807610 1 Li s 102 -9.997714 6 Li s + 53 6.154490 4 H s 10 -4.793503 1 Li s + 52 4.808477 4 H s 131 -4.500335 7 Li s + 95 -4.446218 6 Li px 6 -3.775123 1 Li s + 7 -3.619363 1 Li px 9 -3.253200 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.940553D-01 + MO Center= -8.2D-01, -1.5D+00, -1.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.381797 1 Li s 33 8.034646 2 H s + 32 6.114267 2 H s 73 -5.978882 5 Li s + 102 -5.831499 6 Li s 97 -4.211644 6 Li pz + 53 -4.153398 4 H s 10 -3.491412 1 Li s + 52 -3.475702 4 H s 124 -3.331159 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.156480D-01 + MO Center= -7.1D-01, -1.1D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.487112 5 Li s 131 -5.306075 7 Li s + 17 2.420387 1 Li pz 15 -2.403259 1 Li px + 127 2.319456 7 Li s 69 -2.302339 5 Li s + 9 -1.379984 1 Li pz 13 -1.382170 1 Li pz + 7 1.367462 1 Li px 11 1.359829 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.339992D-01 + MO Center= -7.6D-01, -8.0D-01, -5.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.447859 1 Li s 131 -7.025016 7 Li s + 73 -6.692253 5 Li s 10 -3.569780 1 Li s + 102 2.941050 6 Li s 123 2.873178 7 Li s + 65 2.655536 5 Li s 127 2.003260 7 Li s + 26 1.840460 1 Li dxz 69 1.680307 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.420886D-01 + MO Center= 2.1D-01, 2.1D+00, 2.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.128809 6 Li s 14 -4.175100 1 Li s + 33 3.122372 2 H s 53 2.862674 4 H s + 98 -2.858363 6 Li s 95 1.726123 6 Li px + 97 1.583553 6 Li pz 94 -1.524905 6 Li s + 42 1.324634 3 H s 103 -1.264759 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.558240D-01 + MO Center= -2.0D-01, -8.8D-01, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.570590 1 Li s 10 -3.041092 1 Li s + 33 -2.529394 2 H s 73 -2.487926 5 Li s + 53 -2.472707 4 H s 131 -2.378919 7 Li s + 6 -2.064109 1 Li s 69 1.695916 5 Li s + 102 1.682230 6 Li s 127 1.627816 7 Li s + + Vector 83 Occ=0.000000D+00 E= 3.599717D-01 + MO Center= -3.3D-01, -8.7D-01, -2.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.048474 7 Li s 73 11.983334 5 Li s + 33 4.860285 2 H s 53 -4.732633 4 H s + 17 4.684894 1 Li pz 15 -4.575668 1 Li px + 32 2.468013 2 H s 52 -2.416533 4 H s + 123 2.180815 7 Li s 65 -2.111027 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.671970D-01 + MO Center= -5.7D-01, -4.2D-01, -1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.907178 1 Li s 102 -3.891041 6 Li s + 33 -2.947942 2 H s 53 -2.718664 4 H s + 73 -1.673163 5 Li s 131 -1.470165 7 Li s + 69 1.210084 5 Li s 112 1.208138 6 Li dxx + 117 1.139371 6 Li dzz 127 1.056127 7 Li s + + Vector 85 Occ=0.000000D+00 E= 3.686734D-01 + MO Center= -4.6D-01, -1.1D+00, -8.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.203819 5 Li py 125 -1.103869 7 Li py + 63 -0.908213 5 Li py 73 0.875439 5 Li s + 71 -0.867358 5 Li py 121 0.820448 7 Li py + 131 -0.820098 7 Li s 129 0.801199 7 Li py + 127 -0.619627 7 Li s 69 0.598926 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.748694D-01 + MO Center= -4.5D-01, -8.9D-01, -4.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.617773 1 Li s 73 -3.114443 5 Li s + 131 -2.828457 7 Li s 98 -2.564173 6 Li s + 94 -2.387788 6 Li s 53 1.754130 4 H s + 33 1.697084 2 H s 10 1.152495 1 Li s + 52 0.932240 4 H s 66 -0.932552 5 Li px + + Vector 87 Occ=0.000000D+00 E= 3.859243D-01 + MO Center= -6.5D-01, -1.1D+00, -7.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.002063 6 Li s 131 -2.971430 7 Li s + 73 -2.795011 5 Li s 94 -2.292455 6 Li s + 53 -2.269783 4 H s 115 1.815302 6 Li dyy + 117 1.819129 6 Li dzz 33 -1.710391 2 H s + 112 1.689989 6 Li dxx 98 -1.505014 6 Li s + + Vector 88 Occ=0.000000D+00 E= 3.882314D-01 + MO Center= 3.8D-01, -1.2D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.763908 2 H s 53 -2.692242 4 H s + 13 -0.957266 1 Li pz 102 -0.875469 6 Li s + 66 -0.769404 5 Li px 88 0.765275 5 Li dzz + 112 -0.732046 6 Li dxx 101 -0.693221 6 Li pz + 51 -0.664521 4 H s 73 0.667304 5 Li s + + Vector 89 Occ=0.000000D+00 E= 3.914952D-01 + MO Center= 6.2D-01, -1.1D+00, 6.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.474056 6 Li s 96 1.442794 6 Li py + 14 1.373376 1 Li s 33 -1.120321 2 H s + 92 -1.091835 6 Li py 100 -1.070334 6 Li py + 65 -0.769851 5 Li s 98 0.764992 6 Li s + 123 -0.721520 7 Li s 8 -0.694892 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.121179D-01 + MO Center= -5.8D-01, -1.3D+00, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.295668 4 H s 53 2.143066 4 H s + 97 1.873120 6 Li pz 73 1.428650 5 Li s + 32 -1.348802 2 H s 95 -1.334557 6 Li px + 33 -1.165163 2 H s 66 1.139555 5 Li px + 8 1.079023 1 Li py 126 -1.004383 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.126384D-01 + MO Center= -6.7D-01, -1.3D+00, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.261046 2 H s 33 2.219345 2 H s + 95 1.723963 6 Li px 97 -1.556956 6 Li pz + 52 -1.469917 4 H s 131 1.324432 7 Li s + 53 -1.257164 4 H s 126 1.112013 7 Li pz + 8 1.100456 1 Li py 66 -1.014973 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.204025D-01 + MO Center= -1.1D-01, -1.5D+00, -7.2D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.136034 2 H s 95 3.126760 6 Li px + 26 3.051380 1 Li dxz 97 2.667265 6 Li pz + 114 -2.536180 6 Li dxz 53 2.475037 4 H s + 7 2.359163 1 Li px 9 2.317498 1 Li pz + 112 -2.170220 6 Li dxx 117 -1.925719 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.547461D-01 + MO Center= -5.7D-01, -1.3D+00, -7.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.881579 2 H s 53 5.426755 4 H s + 26 -4.073056 1 Li dxz 98 -3.478382 6 Li s + 32 3.231660 2 H s 68 -3.108591 5 Li pz + 52 3.045783 4 H s 124 -2.938218 7 Li px + 88 -2.541614 5 Li dzz 83 -2.466900 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.629777D-01 + MO Center= 6.6D-01, 4.2D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.380351 5 Li s 131 -2.324922 7 Li s + 15 -0.751327 1 Li px 17 0.743872 1 Li pz + 154 -0.409716 8 H px 47 -0.406099 3 H px + 156 0.405017 8 H pz 49 0.401325 3 H pz + 76 0.389346 5 Li pz 132 -0.377706 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.709124D-01 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.836081 4 H s 32 4.710145 2 H s + 9 -4.093321 1 Li pz 7 4.029093 1 Li px + 73 -3.612509 5 Li s 131 3.629360 7 Li s + 13 2.380269 1 Li pz 11 -2.364781 1 Li px + 127 -2.290461 7 Li s 17 -2.234090 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.780457D-01 + MO Center= -5.0D-01, -7.5D-01, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.250596 6 Li s 32 -3.986993 2 H s + 33 -3.900905 2 H s 52 -3.912396 4 H s + 24 3.757485 1 Li dxx 29 3.761385 1 Li dzz + 53 -3.509391 4 H s 9 3.276066 1 Li pz + 7 3.214658 1 Li px 114 -2.169300 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.953767D-01 + MO Center= 4.4D-01, 3.0D+00, 4.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.873517 6 Li s 33 -2.516037 2 H s + 53 -2.499287 4 H s 102 -2.386510 6 Li s + 24 -1.860515 1 Li dxx 29 -1.846243 1 Li dzz + 95 -1.768324 6 Li px 97 -1.689736 6 Li pz + 7 -1.529232 1 Li px 9 -1.443279 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.080069D-01 + MO Center= -5.2D-01, -1.2D+00, 2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.128419 7 Li s 7 -2.686048 1 Li px + 9 2.488767 1 Li pz 141 -2.355059 7 Li dxx + 65 -2.314909 5 Li s 95 -2.267685 6 Li px + 146 -2.170521 7 Li dzz 124 -2.093339 7 Li px + 126 1.899109 7 Li pz 88 1.862484 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.134104D-01 + MO Center= 4.9D-01, -1.3D+00, -5.6D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.096641 4 H s 117 -3.612905 6 Li dzz + 32 3.574805 2 H s 97 3.565672 6 Li pz + 112 -3.173087 6 Li dxx 95 2.891795 6 Li px + 65 -2.662250 5 Li s 26 2.063351 1 Li dxz + 6 1.976639 1 Li s 53 1.830294 4 H s + + Vector 100 Occ=0.000000D+00 E= 5.336867D-01 + MO Center= 6.6D-01, 4.2D+00, 6.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.455573 6 Li s 14 -5.680841 1 Li s + 149 3.819395 8 H s 42 -3.751065 3 H s + 150 -3.285804 8 H s 43 3.140445 3 H s + 73 -1.425272 5 Li s 103 -1.278830 6 Li px + 105 -1.268710 6 Li pz 131 -1.233443 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.765864D-01 + MO Center= 3.0D-01, -1.6D+00, -3.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.760072 4 H s 32 -5.593406 2 H s + 65 -2.249749 5 Li s 97 2.115721 6 Li pz + 68 -1.966063 5 Li pz 95 -1.971894 6 Li px + 123 1.894680 7 Li s 124 1.506770 7 Li px + 51 -1.436318 4 H s 112 1.295877 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.866565D-01 + MO Center= -3.3D-01, -1.6D+00, 3.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.076309 2 H s 94 -4.184854 6 Li s + 52 3.898465 4 H s 6 -3.150390 1 Li s + 98 2.626429 6 Li s 102 -2.538059 6 Li s + 33 -2.136964 2 H s 53 -2.145708 4 H s + 24 2.105227 1 Li dxx 29 2.077118 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.857601D-01 + MO Center= -4.1D-02, -1.3D+00, 1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.927616 2 H s 52 -2.707396 4 H s + 73 2.022657 5 Li s 131 -1.950747 7 Li s + 123 -1.246730 7 Li s 69 -1.196121 5 Li s + 65 1.173417 5 Li s 127 1.069616 7 Li s + 15 -0.906894 1 Li px 17 0.903595 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.158573D-01 + MO Center= 1.3D-01, -1.3D+00, -6.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.922032 4 H s 94 -2.701037 6 Li s + 32 2.415724 2 H s 14 -1.793239 1 Li s + 65 -1.249976 5 Li s 97 1.172493 6 Li pz + 68 -1.152478 5 Li pz 123 -1.090509 7 Li s + 124 -1.094478 7 Li px 95 1.030333 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.670355D-01 + MO Center= -3.0D-01, -1.5D+00, -4.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.583243 2 H s 52 -3.399497 4 H s + 7 1.990236 1 Li px 9 -1.868098 1 Li pz + 24 1.522762 1 Li dxx 29 -1.372616 1 Li dzz + 95 1.246543 6 Li px 97 -1.036788 6 Li pz + 33 1.015774 2 H s 57 0.897395 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.000220D-01 + MO Center= 6.9D-02, -1.3D+00, 2.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.159256 5 Li s 123 -0.956594 7 Li s + 117 -0.904452 6 Li dzz 112 0.838956 6 Li dxx + 37 -0.815750 2 H px 95 -0.808178 6 Li px + 59 0.739896 4 H pz 127 -0.712817 7 Li s + 97 0.611075 6 Li pz 69 0.606193 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.170930D-01 + MO Center= -1.7D-01, -1.3D+00, -2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.348108 1 Li s 32 -2.252724 2 H s + 52 -2.138341 4 H s 53 2.078666 4 H s + 102 1.944265 6 Li s 33 1.897330 2 H s + 98 -1.806975 6 Li s 9 1.262928 1 Li pz + 14 -1.163105 1 Li s 7 1.089947 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.264923D-01 + MO Center= 6.8D-01, 4.2D+00, 7.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.535674 6 Li s 98 -0.917442 6 Li s + 148 -0.749451 8 H s 41 -0.736720 3 H s + 73 -0.705919 5 Li s 131 -0.676397 7 Li s + 49 0.657571 3 H pz 47 0.651340 3 H px + 156 -0.650476 8 H pz 154 -0.644287 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.487868D-01 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852921 3 H px 154 -0.850640 8 H px + 49 -0.843322 3 H pz 156 0.841069 8 H pz + 127 0.171218 7 Li s 69 -0.170132 5 Li s + 73 -0.091150 5 Li s 17 -0.075744 1 Li pz + 15 0.075040 1 Li px 131 0.074548 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.511742D-01 + MO Center= 6.7D-01, 4.2D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.194008 8 H py 48 1.185481 3 H py + 98 -0.901596 6 Li s 10 0.541219 1 Li s + 33 0.451174 2 H s 14 -0.441302 1 Li s + 53 0.421291 4 H s 32 -0.242056 2 H s + 52 -0.239621 4 H s 9 0.231392 1 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.725510D-01 + MO Center= -8.6D-02, -1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.918325 5 Li s 123 1.565773 7 Li s + 33 -1.482186 2 H s 53 -1.357229 4 H s + 94 -1.185498 6 Li s 69 1.064036 5 Li s + 127 1.061160 7 Li s 115 0.963477 6 Li dyy + 6 -0.762842 1 Li s 83 -0.695032 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.071720D+00 + MO Center= -1.6D+00, -9.5D-01, 2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.127106 7 Li dyz 136 0.809293 7 Li dxy + 32 -0.753872 2 H s 78 -0.717702 5 Li dxy + 33 -0.655240 2 H s 52 0.561842 4 H s + 81 -0.536904 5 Li dyz 145 -0.507062 7 Li dyz + 140 -0.420393 7 Li dzz 142 -0.412664 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.078568D+00 + MO Center= -2.2D+00, -9.6D-01, 9.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.861787 7 Li dxz 138 -0.778257 7 Li dyy + 73 0.696689 5 Li s 139 0.699283 7 Li dyz + 6 0.679162 1 Li s 140 0.573962 7 Li dzz + 98 0.428339 6 Li s 144 0.414253 7 Li dyy + 14 -0.401409 1 Li s 11 -0.384911 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.079887D+00 + MO Center= -5.6D-02, -9.6D-01, -1.3D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.398740 1 Li s 78 -1.148127 5 Li dxy + 139 -1.071592 7 Li dyz 33 0.909340 2 H s + 53 0.817899 4 H s 81 -0.722205 5 Li dyz + 102 -0.718169 6 Li s 52 0.674734 4 H s + 98 -0.620045 6 Li s 84 0.550216 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081918D+00 + MO Center= 1.2D+00, -9.5D-01, -2.5D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.097214 5 Li dxy 79 0.974566 5 Li dxz + 131 0.890924 7 Li s 53 -0.772726 4 H s + 80 -0.655032 5 Li dyy 84 -0.547479 5 Li dxy + 13 -0.502819 1 Li pz 85 -0.504289 5 Li dxz + 137 -0.497899 7 Li dxz 14 -0.493895 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.110241D+00 + MO Center= -1.7D+00, -1.0D+00, 7.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.177616 2 H s 32 0.918283 2 H s + 136 -0.916856 7 Li dxy 135 -0.771376 7 Li dxx + 65 -0.704229 5 Li s 144 -0.655062 7 Li dyy + 95 0.612769 6 Li px 123 0.610314 7 Li s + 139 0.580912 7 Li dyz 142 0.542456 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.114825D+00 + MO Center= 6.2D-01, -1.0D+00, -1.7D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.571485 4 H s 98 -1.122687 6 Li s + 52 1.068735 4 H s 81 -1.056153 5 Li dyz + 14 -0.880630 1 Li s 82 -0.726708 5 Li dzz + 87 0.709015 5 Li dyz 97 0.666449 6 Li pz + 78 0.630047 5 Li dxy 117 -0.591751 6 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.118580D+00 + MO Center= -3.0D-01, -1.1D+00, -3.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.951474 1 Li s 14 -3.308104 1 Li s + 123 -2.115747 7 Li s 10 2.076969 1 Li s + 65 -1.857692 5 Li s 98 -1.608491 6 Li s + 102 1.344477 6 Li s 94 -1.245283 6 Li s + 27 -1.185956 1 Li dyy 131 1.052016 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.125072D+00 + MO Center= -1.2D+00, -1.2D+00, 1.0D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.038803 2 H s 123 -2.889892 7 Li s + 32 2.188548 2 H s 94 -2.154550 6 Li s + 73 -1.736497 5 Li s 98 -1.641099 6 Li s + 95 1.253141 6 Li px 14 1.150750 1 Li s + 102 1.144221 6 Li s 136 -1.138434 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.127299D+00 + MO Center= 1.0D+00, -1.2D+00, -1.1D+00, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.879477 4 H s 65 -3.507683 5 Li s + 52 2.256852 4 H s 94 -1.771489 6 Li s + 131 -1.564793 7 Li s 98 -1.414592 6 Li s + 97 1.321536 6 Li pz 69 -1.302736 5 Li s + 81 -1.109423 5 Li dyz 83 1.072183 5 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.144712D+00 + MO Center= 7.0D-01, -1.4D+00, 7.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.413008 6 Li dxy 110 1.202498 6 Li dyz + 14 -1.060993 1 Li s 102 1.011470 6 Li s + 113 -0.902263 6 Li dxy 116 -0.793914 6 Li dyz + 32 0.647217 2 H s 127 -0.567917 7 Li s + 94 -0.539654 6 Li s 6 0.486813 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.150834D+00 + MO Center= -7.1D-01, -1.1D+00, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.699509 7 Li s 73 1.657507 5 Li s + 127 1.024660 7 Li s 69 -1.010207 5 Li s + 9 -0.964249 1 Li pz 7 0.958286 1 Li px + 85 0.921155 5 Li dxz 143 -0.919606 7 Li dxz + 79 -0.797820 5 Li dxz 137 0.783809 7 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.157960D+00 + MO Center= -9.4D-01, -1.6D+00, -9.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.325365 1 Li dxy 22 1.298047 1 Li dyz + 33 -1.004799 2 H s 32 -0.963391 2 H s + 52 -0.895770 4 H s 53 -0.782047 4 H s + 25 -0.770141 1 Li dxy 28 -0.742592 1 Li dyz + 124 0.507340 7 Li px 68 0.490145 5 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.161265D+00 + MO Center= 8.5D-01, -1.4D+00, 8.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.803348 4 H s 33 -1.568522 2 H s + 110 1.462048 6 Li dyz 52 1.310044 4 H s + 107 -1.205542 6 Li dxy 32 -1.053995 2 H s + 116 -0.811238 6 Li dyz 69 -0.723820 5 Li s + 68 -0.666886 5 Li pz 113 0.668676 6 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.165847D+00 + MO Center= 2.3D-01, -1.5D+00, 2.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.523759 1 Li s 94 2.220017 6 Li s + 108 1.549706 6 Li dxz 14 -1.383445 1 Li s + 114 -1.061201 6 Li dxz 112 -0.940374 6 Li dxx + 117 -0.941519 6 Li dzz 10 -0.868271 1 Li s + 21 -0.760066 1 Li dyy 115 -0.762425 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.193562D+00 + MO Center= -2.2D-01, -1.5D+00, -2.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.040270 6 Li s 6 -5.048588 1 Li s + 14 2.530496 1 Li s 27 1.849738 1 Li dyy + 115 -1.832659 6 Li dyy 102 -1.811206 6 Li s + 10 -1.783125 1 Li s 98 1.457891 6 Li s + 117 -1.367697 6 Li dzz 112 -1.345251 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.208823D+00 + MO Center= -9.9D-01, -1.6D+00, -9.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.375576 1 Li dxy 22 -1.355667 1 Li dyz + 65 1.346729 5 Li s 73 -1.295627 5 Li s + 131 1.242173 7 Li s 123 -1.224905 7 Li s + 25 -1.071883 1 Li dxy 28 1.064980 1 Li dyz + 53 -0.688099 4 H s 33 0.633563 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.265518D+00 + MO Center= -8.4D-01, -1.5D+00, -8.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.231628 7 Li s 73 -1.081012 5 Li s + 32 0.972814 2 H s 23 -0.905632 1 Li dzz + 18 0.870808 1 Li dxx 52 -0.871393 4 H s + 17 -0.739593 1 Li pz 53 0.728119 4 H s + 15 0.709707 1 Li px 33 -0.698465 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.291341D+00 + MO Center= -7.2D-01, -1.5D+00, -7.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.381406 5 Li s 123 4.362190 7 Li s + 14 3.345674 1 Li s 94 -3.355523 6 Li s + 26 1.623218 1 Li dxz 73 -1.626963 5 Li s + 131 -1.519132 7 Li s 20 -1.360771 1 Li dxz + 115 1.298670 6 Li dyy 117 1.237503 6 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.339614D+00 + MO Center= 6.8D-01, 4.3D+00, 7.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.527315 3 H s 148 -6.524617 8 H s + 49 2.873431 3 H pz 156 2.875222 8 H pz + 47 2.841542 3 H px 154 2.843453 8 H px + 102 -1.649600 6 Li s 14 1.279185 1 Li s + 149 -1.053737 8 H s 42 1.046041 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.374764D+00 + MO Center= -3.9D-01, -1.3D+00, -2.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.897351 7 Li s 65 5.212377 5 Li s + 146 -2.228901 7 Li dzz 144 -2.150093 7 Li dyy + 141 -2.004311 7 Li dxx 83 -1.987380 5 Li dxx + 86 -1.917877 5 Li dyy 98 -1.778065 6 Li s + 88 -1.766099 5 Li dzz 6 1.427628 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.412765D+00 + MO Center= -9.6D-02, -1.2D+00, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.256399 5 Li s 123 -11.311152 7 Li s + 83 -4.306354 5 Li dxx 88 -4.253256 5 Li dzz + 86 -4.114043 5 Li dyy 146 3.974585 7 Li dzz + 141 3.920772 7 Li dxx 144 3.783791 7 Li dyy + 82 -2.339830 5 Li dzz 61 -2.181624 5 Li s + + Vector 133 Occ=0.000000D+00 E= 1.458398D+00 + MO Center= -7.3D-01, -1.0D+00, -4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.227139 7 Li s 65 13.056282 5 Li s + 141 -5.262862 7 Li dxx 88 -4.861752 5 Li dzz + 146 -4.775823 7 Li dzz 144 -4.719285 7 Li dyy + 6 4.450688 1 Li s 83 -4.385253 5 Li dxx + 86 -4.351591 5 Li dyy 33 2.835924 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.480379D+00 + MO Center= -9.8D-02, -1.2D+00, -3.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.283203 5 Li s 123 -10.677692 7 Li s + 88 -3.982094 5 Li dzz 141 3.731205 7 Li dxx + 83 -3.677326 5 Li dxx 86 -3.574438 5 Li dyy + 146 3.476687 7 Li dzz 144 3.371463 7 Li dyy + 80 -2.031008 5 Li dyy 77 -2.009690 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.516328D+00 + MO Center= 3.9D-01, -1.5D+00, 3.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.070582 6 Li s 6 11.558231 1 Li s + 112 -6.793321 6 Li dxx 117 -6.752851 6 Li dzz + 115 -6.242497 6 Li dyy 29 -3.997499 1 Li dzz + 24 -3.962052 1 Li dxx 27 -3.761274 1 Li dyy + 65 -3.569435 5 Li s 109 -3.511220 6 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.576597D+00 + MO Center= -4.7D-01, -1.6D+00, -4.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.388742 1 Li s 94 -11.245624 6 Li s + 24 -7.335964 1 Li dxx 29 -7.319479 1 Li dzz + 27 -6.370787 1 Li dyy 112 4.617885 6 Li dxx + 117 4.575860 6 Li dzz 115 3.855529 6 Li dyy + 21 -3.719045 1 Li dyy 2 -3.523770 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.240408D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.268422 6 Li s 14 -1.445319 1 Li s + 41 -1.442894 3 H s 148 -1.398102 8 H s + 40 1.127467 3 H s 147 1.115816 8 H s + 42 1.019477 3 H s 149 1.012211 8 H s + 98 -0.648729 6 Li s 33 0.513452 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366808D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.719903 8 H s 41 3.701021 3 H s + 102 3.443943 6 Li s 14 -2.256194 1 Li s + 149 2.020028 8 H s 42 -1.994979 3 H s + 150 -1.476930 8 H s 43 1.426784 3 H s + 147 1.105741 8 H s 40 -1.092396 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.388279D+00 + MO Center= 9.0D-02, -1.5D+00, -5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.018675 4 H s 32 3.905874 2 H s + 51 -2.155696 4 H s 31 -2.063433 2 H s + 50 1.206268 4 H s 30 1.153662 2 H s + 68 -1.001645 5 Li pz 124 -0.964169 7 Li px + 95 0.856282 6 Li px 97 0.796859 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.415680D+00 + MO Center= 9.6D-03, -1.5D+00, 6.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.199067 2 H s 52 -3.963373 4 H s + 31 -2.139174 2 H s 51 2.041537 4 H s + 30 1.201180 2 H s 50 -1.148770 4 H s + 95 1.153248 6 Li px 97 -1.066430 6 Li pz + 124 -0.948005 7 Li px 68 0.905865 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.232821D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.614518 6 Li s 41 -0.553435 3 H s + 148 -0.549408 8 H s 46 -0.525188 3 H pz + 153 0.525205 8 H pz 44 -0.519341 3 H px + 151 0.519416 8 H px 49 0.390280 3 H pz + 156 -0.391170 8 H pz 47 0.385948 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540426D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.924028 5 Li s 131 -0.914556 7 Li s + 44 0.593119 3 H px 151 0.594043 8 H px + 46 -0.586480 3 H pz 153 -0.587310 8 H pz + 15 -0.319319 1 Li px 17 0.319071 1 Li pz + 47 -0.285560 3 H px 154 -0.285340 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.558798D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.093173 6 Li s 45 -0.840017 3 H py + 152 -0.833466 8 H py 33 -0.800337 2 H s + 53 -0.787278 4 H s 48 0.412756 3 H py + 155 0.409257 8 H py 94 0.303592 6 Li s + 99 -0.291580 6 Li px 101 -0.282600 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.702938D+00 + MO Center= 7.5D-03, -1.5D+00, 3.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.886169 2 H py 55 -0.862246 4 H py + 52 0.652368 4 H s 32 -0.617795 2 H s + 38 -0.564313 2 H py 58 0.551592 4 H py + 131 0.343397 7 Li s 73 -0.322342 5 Li s + 33 -0.296386 2 H s 53 0.279345 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.732448D+00 + MO Center= 7.1D-02, -1.4D+00, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.894547 4 H py 35 0.870680 2 H py + 52 -0.815759 4 H s 32 -0.769641 2 H s + 33 -0.590506 2 H s 58 -0.592929 4 H py + 53 -0.585403 4 H s 38 -0.574652 2 H py + 14 0.462044 1 Li s 6 0.404211 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819183D+00 + MO Center= 1.4D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.509898 1 Li s 54 -0.888636 4 H px + 36 -0.763082 2 H pz 57 0.668320 4 H px + 10 -0.643420 1 Li s 7 0.630686 1 Li px + 39 0.573533 2 H pz 52 -0.558845 4 H s + 9 0.535384 1 Li pz 102 0.492759 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839279D+00 + MO Center= -1.2D-01, -1.5D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.949514 2 H pz 32 0.909021 2 H s + 54 -0.837007 4 H px 52 -0.826302 4 H s + 9 -0.732366 1 Li pz 39 -0.731710 2 H pz + 57 0.645907 4 H px 7 0.642144 1 Li px + 131 0.569792 7 Li s 73 -0.553327 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843982D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646592 3 H px 151 -0.645452 8 H px + 46 -0.639341 3 H pz 153 0.638190 8 H pz + 47 -0.469659 3 H px 154 0.468752 8 H px + 49 0.464400 3 H pz 156 -0.463471 8 H pz + 69 0.052921 5 Li s 73 0.050448 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845368D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911841 8 H py 45 0.905192 3 H py + 155 0.663328 8 H py 48 -0.659292 3 H py + 98 0.239969 6 Li s 10 -0.200661 1 Li s + 6 -0.104831 1 Li s 14 0.078662 1 Li s + 131 -0.067116 7 Li s 150 -0.066593 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.977287D+00 + MO Center= -1.8D-01, -1.5D+00, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.255911 7 Li s 34 -0.970493 2 H px + 65 -0.944497 5 Li s 37 0.871959 2 H px + 56 0.835745 4 H pz 59 -0.753870 4 H pz + 144 -0.361777 7 Li dyy 73 0.359668 5 Li s + 131 -0.332367 7 Li s 95 0.317329 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.989281D+00 + MO Center= 2.4D-01, -1.5D+00, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.583102 6 Li s 65 -1.222066 5 Li s + 123 -1.137158 7 Li s 56 0.885119 4 H pz + 59 -0.805227 4 H pz 115 -0.734555 6 Li dyy + 34 0.724597 2 H px 37 -0.651422 2 H px + 6 0.585789 1 Li s 112 -0.576639 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.298580D+00 + MO Center= -1.2D-01, -1.1D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.061003 5 Li s 94 2.885561 6 Li s + 123 2.841005 7 Li s 6 -1.269495 1 Li s + 60 -0.960837 5 Li s 118 -0.882976 7 Li s + 89 -0.851013 6 Li s 86 -0.766736 5 Li dyy + 83 -0.744316 5 Li dxx 61 0.733799 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317606D+00 + MO Center= -7.5D-01, -9.7D-01, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.310786 7 Li s 65 3.152369 5 Li s + 118 1.161979 7 Li s 60 -1.117664 5 Li s + 73 1.083356 5 Li s 131 -1.074095 7 Li s + 119 -0.925079 7 Li s 61 0.893355 5 Li s + 144 0.847755 7 Li dyy 146 0.842287 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.355424D+00 + MO Center= -6.8D-01, -1.4D+00, -6.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.255818 1 Li s 65 1.349051 5 Li s + 123 1.309114 7 Li s 1 -1.261594 1 Li s + 2 1.052180 1 Li s 94 -0.995994 6 Li s + 102 -0.975780 6 Li s 27 -0.817045 1 Li dyy + 14 0.762834 1 Li s 29 -0.765853 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.418644D+00 + MO Center= 1.5D-01, -1.5D+00, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.825523 6 Li s 6 2.734007 1 Li s + 89 -1.199154 6 Li s 90 1.047214 6 Li s + 1 -0.888359 1 Li s 106 -0.744827 6 Li dxx + 111 -0.739935 6 Li dzz 27 -0.723044 1 Li dyy + 24 -0.714364 1 Li dxx 29 -0.712573 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.038749D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642118 3 H s 148 -1.640863 8 H s + 102 -1.091231 6 Li s 49 0.946350 3 H pz + 156 0.946219 8 H pz 47 0.935875 3 H px + 154 0.935731 8 H px 46 -0.831513 3 H pz + 153 -0.831381 8 H pz 44 -0.822322 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.757 0.907 0.720 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.903 0.750 0.885 0.963 0.967 0.930 0.880 0.744 0.590 0.773 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 22 23 26 28 24 28 30 29 + overlap 0.678 0.700 0.679 0.565 0.692 0.658 0.813 0.633 0.734 0.666 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 33 33 35 34 36 38 39 40 + overlap 0.678 0.833 0.658 0.704 0.565 0.789 0.837 0.763 0.934 0.980 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 46 44 45 48 47 48 50 + overlap 0.904 0.703 0.751 0.803 0.683 0.945 0.667 0.827 0.652 0.975 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.881 0.887 0.829 0.773 0.947 0.824 0.919 0.939 0.924 0.959 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.966 0.970 0.960 0.977 0.986 0.983 0.986 0.992 0.983 0.917 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.928 0.948 0.984 0.925 0.970 0.981 0.872 0.870 0.990 0.758 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 87 88 84 89 85 92 + overlap 0.849 0.782 0.660 0.914 0.686 0.780 0.584 0.646 0.773 0.661 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 91 94 93 95 96 97 98 99 100 + overlap 0.682 0.607 0.996 0.930 0.997 0.989 0.996 0.997 0.991 0.997 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.997 0.999 1.000 0.998 0.997 0.993 0.994 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 115 115 121 118 118 120 124 + overlap 0.997 0.915 0.667 0.677 0.628 0.790 0.600 0.524 0.642 0.750 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.725 0.565 0.554 0.776 0.855 0.816 0.953 0.958 0.982 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.983 0.924 0.980 0.917 0.987 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.984 0.984 0.996 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.996 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.50635073 y = -1.72253773 z = -0.49927958 + + moments of inertia (a.u.) + ------------------ + 578.593060182729 -33.024169308418 207.986188887588 + -33.024169308418 712.993558364363 -32.954125751775 + 207.986188887588 -32.954125751775 573.964703157469 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.481147 4.492078 1.367782 -5.378713 + 1 0 1 0 -2.180549 8.596658 6.734348 -17.511555 + 1 0 0 1 0.388742 4.285914 1.400703 -5.297875 + + 2 2 0 0 3.178620 -92.788555 -66.179850 162.147024 + 2 1 1 0 -0.469341 -22.227717 -16.217687 37.976063 + 2 1 0 1 -16.798540 36.585678 34.735554 -88.119772 + 2 0 2 0 -10.957046 -120.053639 -110.288285 219.384879 + 2 0 1 1 -0.470549 -22.182400 -16.727872 38.439722 + 2 0 0 2 4.137395 -93.003241 -67.324749 164.465385 + + Line search: + step= 1.00 grad=-1.8D-05 hess= 2.4D-06 energy= -29.708470 mode=downhill + new step= 3.87 predicted energy= -29.708489 + + -------- + Step 44 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 -1.08026720 -1.62584388 -1.06930791 + 2 h 1.0000 -1.05683328 -1.46523942 1.14736861 + 3 h 1.0000 0.40171226 4.31203586 0.42215634 + 4 h 1.0000 1.14664388 -1.47550189 -1.12020444 + 5 li 3.0000 1.60476275 -0.94902588 -3.03287227 + 6 li 3.0000 1.03646628 -1.43500484 1.01102715 + 7 li 3.0000 -3.01995185 -0.96032644 1.65202894 + 8 h 1.0000 0.99221367 4.30909860 1.01876306 + + Atomic Mass + ----------- + + li 7.016000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 15.6946751707 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.4674186067 -17.4425676948 -5.3843749045 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 207.3 + Time prior to 1st pass: 207.3 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7084663524 -4.54D+01 2.05D-04 1.79D-05 207.5 + 1.22D-04 1.76D-05 + d= 0,ls=0.0,diis 2 -29.7084842698 -1.79D-05 1.93D-04 3.31D-06 207.7 + 2.72D-05 2.40D-06 + d= 0,ls=0.0,diis 3 -29.7084869920 -2.72D-06 3.57D-05 1.04D-06 207.9 + 1.01D-05 8.56D-07 + d= 0,ls=0.0,diis 4 -29.7084885784 -1.59D-06 2.00D-05 4.34D-08 208.1 + 2.68D-06 1.58D-08 + d= 0,ls=0.0,diis 5 -29.7084883275 2.51D-07 2.06D-05 1.23D-07 208.3 + 1.55D-06 4.09D-08 + d= 0,ls=0.0,diis 6 -29.7084885857 -2.58D-07 9.61D-06 3.46D-08 208.5 + 1.15D-06 1.21D-08 + + + Total DFT energy = -29.708488585748 + One electron energy = -70.193272460859 + Coulomb energy = 30.619513907118 + Exchange-Corr. energy = -5.829405202752 + Nuclear repulsion energy = 15.694675170744 + + Numeric. integr. density = 14.999998440165 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782547D+00 + MO Center= -3.0D+00, -9.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587449 7 Li s 119 0.435393 7 Li s + 123 0.092146 7 Li s 131 -0.062328 7 Li s + 141 -0.040079 7 Li dxx 146 -0.038029 7 Li dzz + 144 -0.036215 7 Li dyy 33 0.028409 2 H s + 73 0.026165 5 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781824D+00 + MO Center= 1.6D+00, -9.5D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587382 5 Li s 61 0.435409 5 Li s + 65 0.091271 5 Li s 73 -0.063280 5 Li s + 88 -0.040130 5 Li dzz 83 -0.037902 5 Li dxx + 86 -0.036169 5 Li dyy 53 0.027623 4 H s + 131 0.026365 7 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772802D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587378 6 Li s 90 0.434969 6 Li s + 94 0.079229 6 Li s 112 -0.042083 6 Li dxx + 117 -0.041443 6 Li dzz 115 -0.035612 6 Li dyy + 102 -0.034213 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.751367D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588184 1 Li s 2 0.430216 1 Li s + 6 0.115583 1 Li s 24 -0.051752 1 Li dxx + 29 -0.051696 1 Li dzz 14 -0.045270 1 Li s + 27 -0.044837 1 Li dyy 10 0.026280 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.410548D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246819 3 H s 148 0.247023 8 H s + 42 0.191466 3 H s 149 0.185985 8 H s + 40 0.182118 3 H s 147 0.182034 8 H s + 102 0.073630 6 Li s 98 0.043902 6 Li s + 10 -0.035096 1 Li s + + Vector 6 Occ=1.000000D+00 E=-2.923217D-01 + MO Center= 1.3D-02, -1.4D+00, -7.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.284528 4 H s 32 0.280309 2 H s + 94 0.241411 6 Li s 6 0.196063 1 Li s + 51 0.170830 4 H s 31 0.165379 2 H s + 50 0.115393 4 H s 30 0.111793 2 H s + 65 0.107276 5 Li s 123 0.100430 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.652780D-01 + MO Center= -6.2D-02, -1.4D+00, -2.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.332105 2 H s 52 -0.320523 4 H s + 31 0.189164 2 H s 51 -0.184475 4 H s + 65 -0.148464 5 Li s 123 0.147367 7 Li s + 30 0.124039 2 H s 50 -0.120946 4 H s + 73 0.100588 5 Li s 131 -0.099571 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.613990D-01 + MO Center= -1.6D+00, -1.0D+00, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.283385 1 Li s 102 -0.256731 6 Li s + 123 0.237524 7 Li s 65 0.227571 5 Li s + 6 0.211499 1 Li s 69 0.201812 5 Li s + 127 0.202770 7 Li s 98 -0.194205 6 Li s + 94 -0.143429 6 Li s 7 -0.140627 1 Li px + + Vector 9 Occ=0.000000D+00 E=-1.469246D-01 + MO Center= -1.3D+00, -7.8D-01, -1.4D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.439999 5 Li s 131 -0.433896 7 Li s + 65 0.320707 5 Li s 123 -0.317803 7 Li s + 69 0.285964 5 Li s 127 -0.275901 7 Li s + 68 -0.177855 5 Li pz 124 0.178118 7 Li px + 17 0.154954 1 Li pz 53 -0.154340 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.329120D-01 + MO Center= 4.2D-01, -8.6D-01, 3.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.852961 1 Li s 102 -0.675457 6 Li s + 10 0.389895 1 Li s 98 -0.379297 6 Li s + 69 -0.360134 5 Li s 127 -0.349461 7 Li s + 6 0.266136 1 Li s 94 -0.225678 6 Li s + 73 -0.193054 5 Li s 131 -0.180405 7 Li s + + Vector 11 Occ=0.000000D+00 E=-1.210525D-01 + MO Center= -2.8D-01, -2.3D+00, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.449804 6 Li s 98 0.437762 6 Li s + 14 0.367809 1 Li s 131 -0.325354 7 Li s + 73 -0.321388 5 Li s 100 -0.215863 6 Li py + 71 -0.151363 5 Li py 129 -0.145433 7 Li py + 125 -0.139596 7 Li py 67 -0.136465 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.176457D-01 + MO Center= 4.8D-01, -9.3D-01, 5.0D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.478238 6 Li s 131 -0.774550 7 Li s + 73 -0.672355 5 Li s 98 0.323883 6 Li s + 10 0.290450 1 Li s 94 0.249399 6 Li s + 99 0.246265 6 Li px 53 -0.227592 4 H s + 101 0.228180 6 Li pz 33 -0.212907 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.135161D-01 + MO Center= 2.6D-01, -9.2D-01, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.966488 5 Li s 131 -1.903737 7 Li s + 17 0.777023 1 Li pz 15 -0.763141 1 Li px + 33 0.412036 2 H s 53 -0.411113 4 H s + 101 -0.329059 6 Li pz 70 0.322201 5 Li px + 99 0.307342 6 Li px 130 -0.307899 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.803799D-02 + MO Center= -7.4D-01, -1.5D+00, -7.0D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.526793 7 Li s 73 0.522867 5 Li s + 71 0.400578 5 Li py 129 -0.395534 7 Li py + 17 0.295792 1 Li pz 15 -0.288629 1 Li px + 125 -0.196875 7 Li py 67 0.187232 5 Li py + 75 0.169118 5 Li py 133 -0.168894 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.833423D-02 + MO Center= 7.1D-01, -9.9D-01, 7.1D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.169498 1 Li s 102 -2.344786 6 Li s + 100 -0.755381 6 Li py 104 -0.611895 6 Li py + 43 0.530494 3 H s 150 -0.516053 8 H s + 15 0.483681 1 Li px 17 0.476806 1 Li pz + 73 -0.419157 5 Li s 131 -0.409693 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.320652D-02 + MO Center= 2.4D-01, -1.1D+00, 2.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.084833 5 Li s 131 1.077829 7 Li s + 33 -0.689777 2 H s 53 -0.679619 4 H s + 102 -0.656051 6 Li s 14 -0.598453 1 Li s + 72 0.466951 5 Li pz 128 0.457327 7 Li px + 76 0.406827 5 Li pz 132 0.403101 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.761987D-02 + MO Center= 5.2D-01, -1.2D+00, 8.8D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.665546 2 H s 53 -1.546074 4 H s + 73 -1.189947 5 Li s 131 0.968840 7 Li s + 14 0.864817 1 Li s 101 -0.766534 6 Li pz + 15 0.731842 1 Li px 99 0.674572 6 Li px + 103 0.578498 6 Li px 105 -0.513056 6 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.709301D-02 + MO Center= -5.7D-01, -2.2D-01, -9.8D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.360006 1 Li s 102 -1.526960 6 Li s + 69 -0.849862 5 Li s 17 0.802587 1 Li pz + 53 0.742109 4 H s 127 -0.672458 7 Li s + 131 -0.628267 7 Li s 12 -0.582463 1 Li py + 15 0.572925 1 Li px 10 -0.533474 1 Li s + + Vector 19 Occ=0.000000D+00 E=-7.164183D-02 + MO Center= -5.4D-01, -1.1D+00, -6.0D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.355546 6 Li s 14 -4.393660 1 Li s + 131 -1.754291 7 Li s 73 -1.537120 5 Li s + 103 -1.043323 6 Li px 105 -1.038144 6 Li pz + 98 -0.874630 6 Li s 150 0.666414 8 H s + 43 -0.557968 3 H s 15 -0.549682 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.049329D-02 + MO Center= -8.6D-01, -1.7D+00, -9.9D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.559233 1 Li s 73 -3.552681 5 Li s + 131 -3.241461 7 Li s 33 -1.377261 2 H s + 53 -1.320486 4 H s 102 1.322366 6 Li s + 98 1.066405 6 Li s 15 0.882568 1 Li px + 10 -0.816105 1 Li s 17 0.785028 1 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.806681D-02 + MO Center= 8.7D-01, -1.7D+00, 6.3D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.689032 6 Li s 98 1.613881 6 Li s + 14 0.947766 1 Li s 10 -0.913033 1 Li s + 69 0.765459 5 Li s 127 0.711601 7 Li s + 73 -0.576472 5 Li s 12 -0.572428 1 Li py + 16 -0.453571 1 Li py 150 -0.449091 8 H s + + Vector 22 Occ=0.000000D+00 E=-6.703252D-02 + MO Center= -2.1D+00, 5.7D-01, -1.7D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.182693 5 Li s 131 -5.189859 7 Li s + 127 1.178718 7 Li s 69 -1.126946 5 Li s + 17 1.016564 1 Li pz 15 -0.983356 1 Li px + 74 -0.668112 5 Li px 134 0.662729 7 Li pz + 103 -0.657642 6 Li px 105 0.648822 6 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.239416D-02 + MO Center= -5.4D-01, -7.0D-01, -7.2D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.609930 7 Li s 73 -2.283825 5 Li s + 105 -1.476488 6 Li pz 103 1.446111 6 Li px + 132 1.167224 7 Li px 76 -1.018333 5 Li pz + 74 -0.891314 5 Li px 11 -0.877648 1 Li px + 13 0.868791 1 Li pz 101 -0.777619 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-6.184047D-02 + MO Center= -1.3D+00, 5.8D-01, -1.1D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.308834 6 Li s 10 2.489615 1 Li s + 73 -2.392324 5 Li s 131 -1.913941 7 Li s + 98 1.440642 6 Li s 76 -1.058629 5 Li pz + 16 -0.863479 1 Li py 134 0.856399 7 Li pz + 132 -0.819898 7 Li px 74 0.727717 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.880291D-02 + MO Center= -1.4D+00, -2.0D+00, -1.4D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.931215 6 Li s 17 -1.982488 1 Li pz + 15 -1.941023 1 Li px 73 -1.909133 5 Li s + 131 -1.630918 7 Li s 14 -1.556657 1 Li s + 127 0.634432 7 Li s 69 0.585595 5 Li s + 16 -0.581945 1 Li py 98 -0.537483 6 Li s + + Vector 26 Occ=0.000000D+00 E=-5.539067D-02 + MO Center= -7.3D-01, -2.5D+00, -6.7D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.812403 7 Li s 102 1.651440 6 Li s + 103 -1.471223 6 Li px 73 1.275142 5 Li s + 14 -1.129889 1 Li s 75 -1.077268 5 Li py + 69 1.045667 5 Li s 133 1.040716 7 Li py + 127 -0.984286 7 Li s 105 0.943688 6 Li pz + + Vector 27 Occ=0.000000D+00 E=-5.472255D-02 + MO Center= 4.7D-01, 1.4D-01, 5.7D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.903122 6 Li s 14 -16.553968 1 Li s + 105 -4.031311 6 Li pz 103 -3.974116 6 Li px + 15 -3.616421 1 Li px 131 -3.478464 7 Li s + 17 -3.109764 1 Li pz 98 3.011197 6 Li s + 73 -2.854501 5 Li s 10 -2.830989 1 Li s + + Vector 28 Occ=0.000000D+00 E=-5.093259D-02 + MO Center= -2.3D-01, -1.6D+00, -1.0D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.778639 1 Li pz 15 5.707743 1 Li px + 105 2.879733 6 Li pz 103 -2.827495 6 Li px + 73 -2.611664 5 Li s 131 2.531818 7 Li s + 132 -1.943838 7 Li px 76 1.925334 5 Li pz + 72 0.968111 5 Li pz 128 -0.961534 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.603813D-02 + MO Center= 1.2D-01, -1.8D+00, 1.4D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.667040 6 Li s 14 -8.979194 1 Li s + 131 -3.564761 7 Li s 73 -3.104924 5 Li s + 98 2.587280 6 Li s 103 -2.264077 6 Li px + 105 -2.229538 6 Li pz 104 -1.858299 6 Li py + 10 -1.609021 1 Li s 132 -1.616501 7 Li px + + Vector 30 Occ=0.000000D+00 E=-4.247246D-02 + MO Center= -1.0D+00, -6.3D-01, -9.1D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.981115 1 Li s 73 -14.703845 5 Li s + 131 -10.987142 7 Li s 102 -8.987546 6 Li s + 16 5.486520 1 Li py 15 3.360917 1 Li px + 74 3.081397 5 Li px 134 2.440043 7 Li pz + 10 2.245107 1 Li s 76 -2.165773 5 Li pz + + Vector 31 Occ=0.000000D+00 E=-4.006779D-02 + MO Center= -4.8D-02, -1.4D+00, 1.6D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.971850 1 Li s 102 -4.767115 6 Li s + 15 3.515187 1 Li px 17 3.082217 1 Li pz + 98 -1.940915 6 Li s 76 -1.856240 5 Li pz + 104 1.854708 6 Li py 132 -1.810748 7 Li px + 10 1.759905 1 Li s 73 -1.580893 5 Li s + + Vector 32 Occ=0.000000D+00 E=-3.588224D-02 + MO Center= -2.8D-01, -1.9D+00, -1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.488058 1 Li s 73 -31.474933 5 Li s + 102 -12.042746 6 Li s 15 10.304858 1 Li px + 74 5.634929 5 Li px 76 -4.757849 5 Li pz + 10 3.757904 1 Li s 131 -3.696228 7 Li s + 75 2.546543 5 Li py 103 2.490544 6 Li px + + Vector 33 Occ=0.000000D+00 E=-3.452872D-02 + MO Center= -4.5D-01, -2.0D+00, -4.0D-01, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 65.825210 5 Li s 131 -64.818295 7 Li s + 17 30.518032 1 Li pz 15 -29.564757 1 Li px + 74 -11.260133 5 Li px 134 10.855681 7 Li pz + 76 6.821700 5 Li pz 132 -6.515681 7 Li px + 133 4.920385 7 Li py 75 -4.621890 5 Li py + + Vector 34 Occ=0.000000D+00 E=-3.326945D-02 + MO Center= -4.8D-01, -1.0D+00, 8.3D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 38.234896 7 Li s 73 -30.526671 5 Li s + 17 -14.907784 1 Li pz 15 14.318993 1 Li px + 134 -7.227660 7 Li pz 14 -7.096786 1 Li s + 132 5.722959 7 Li px 74 5.433058 5 Li px + 76 -4.346494 5 Li pz 33 2.541471 2 H s + + Vector 35 Occ=0.000000D+00 E=-3.208912D-02 + MO Center= -3.9D-01, -1.5D+00, -1.3D+00, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.574453 1 Li s 131 -26.608612 7 Li s + 73 -17.830115 5 Li s 102 15.395125 6 Li s + 134 5.536583 7 Li pz 132 -5.008780 7 Li px + 74 4.375954 5 Li px 76 -4.243584 5 Li pz + 16 3.147501 1 Li py 103 -2.994665 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.169949D-02 + MO Center= -4.1D-01, -1.0D+00, -1.7D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.410543 5 Li s 131 -7.862694 7 Li s + 105 5.650901 6 Li pz 103 -5.583219 6 Li px + 76 3.838003 5 Li pz 132 -3.360445 7 Li px + 14 -2.737740 1 Li s 134 -1.706080 7 Li pz + 74 1.187561 5 Li px 17 -0.880912 1 Li pz + + Vector 37 Occ=0.000000D+00 E=-2.899692D-02 + MO Center= -8.9D-01, 1.6D-01, -9.4D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.251874 1 Li s 102 -44.000931 6 Li s + 17 8.961278 1 Li pz 105 7.369654 6 Li pz + 103 6.767835 6 Li px 131 -5.857017 7 Li s + 15 4.723437 1 Li px 73 4.444691 5 Li s + 43 -2.741097 3 H s 16 2.257453 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.527888D-02 + MO Center= 3.0D+00, -8.0D-01, 2.8D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.284786 6 Li s 98 -7.951153 6 Li s + 10 4.661824 1 Li s 73 -4.132656 5 Li s + 14 -3.975243 1 Li s 131 -3.714004 7 Li s + 33 3.674336 2 H s 103 -3.691054 6 Li px + 53 3.588008 4 H s 105 -3.411949 6 Li pz + + Vector 39 Occ=0.000000D+00 E=-2.350102D-02 + MO Center= -1.0D+00, -2.0D-01, -1.2D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.651584 1 Li s 131 -22.615655 7 Li s + 73 -20.418099 5 Li s 102 14.185369 6 Li s + 10 -5.633610 1 Li s 132 -4.892305 7 Li px + 76 -4.742076 5 Li pz 134 4.407042 7 Li pz + 74 4.057340 5 Li px 16 3.341971 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.596790D-02 + MO Center= -3.6D-01, 6.4D-02, -3.1D-01, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.079364 7 Li s 73 10.827133 5 Li s + 69 -6.408448 5 Li s 127 6.298993 7 Li s + 13 -4.385192 1 Li pz 11 4.312953 1 Li px + 17 4.164614 1 Li pz 15 -3.961854 1 Li px + 134 2.678317 7 Li pz 70 2.623151 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.309040D-02 + MO Center= 8.6D-01, 1.1D+00, 8.8D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.029741 6 Li s 14 -5.603474 1 Li s + 131 -4.541345 7 Li s 10 -4.378353 1 Li s + 73 -4.232226 5 Li s 98 3.497264 6 Li s + 103 -2.989261 6 Li px 105 -2.973587 6 Li pz + 150 -1.901683 8 H s 13 -1.568936 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.350346D-03 + MO Center= 2.0D-01, -7.9D-01, 2.0D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.085593 1 Li s 102 -10.606143 6 Li s + 131 -3.847483 7 Li s 17 2.503966 1 Li pz + 127 2.406072 7 Li s 98 -2.337400 6 Li s + 69 2.213294 5 Li s 73 -2.212800 5 Li s + 103 2.065870 6 Li px 105 1.911846 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 5.045621D-03 + MO Center= 6.4D-01, -2.0D+00, 5.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.943705 6 Li s 131 -5.830642 7 Li s + 73 -5.573540 5 Li s 14 -5.351182 1 Li s + 69 -3.189617 5 Li s 53 3.138871 4 H s + 103 -3.140474 6 Li px 105 -3.027937 6 Li pz + 127 -2.981642 7 Li s 33 2.804420 2 H s + + Vector 44 Occ=0.000000D+00 E= 9.719813D-03 + MO Center= -3.8D-01, -1.4D+00, -4.7D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.694841 7 Li s 73 16.203266 5 Li s + 102 10.945911 6 Li s 15 -10.779277 1 Li px + 14 -9.494873 1 Li s 17 8.753978 1 Li pz + 98 -3.792642 6 Li s 53 3.663610 4 H s + 105 -3.388424 6 Li pz 74 -3.340963 5 Li px + + Vector 45 Occ=0.000000D+00 E= 9.911907D-03 + MO Center= -4.7D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 16.397604 6 Li s 73 -12.324910 5 Li s + 14 -10.276681 1 Li s 131 7.813889 7 Li s + 17 -7.189630 1 Li pz 98 -5.703122 6 Li s + 15 4.801661 1 Li px 103 -3.767499 6 Li px + 33 3.607173 2 H s 105 -1.967561 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.451335D-02 + MO Center= -1.0D+00, -2.8D+00, -9.7D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.640393 5 Li s 131 -4.800797 7 Li s + 33 -2.859818 2 H s 53 2.768711 4 H s + 105 2.390588 6 Li pz 127 2.214695 7 Li s + 69 -2.147965 5 Li s 103 -1.936235 6 Li px + 76 1.417653 5 Li pz 102 -1.282076 6 Li s + + Vector 47 Occ=0.000000D+00 E= 1.661756D-02 + MO Center= -2.4D-01, -8.0D-01, -1.9D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.286538 1 Li s 102 -13.183973 6 Li s + 131 -13.187909 7 Li s 73 -11.537387 5 Li s + 10 -5.420678 1 Li s 17 5.445078 1 Li pz + 15 4.316922 1 Li px 76 -3.036640 5 Li pz + 132 -3.007504 7 Li px 103 2.874148 6 Li px + + Vector 48 Occ=0.000000D+00 E= 2.116338D-02 + MO Center= -3.5D-01, -1.3D+00, -3.1D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.485899 7 Li s 73 12.369880 5 Li s + 53 7.046245 4 H s 33 -6.717960 2 H s + 69 -4.955318 5 Li s 127 4.752381 7 Li s + 17 4.663807 1 Li pz 15 -4.303740 1 Li px + 134 2.036181 7 Li pz 74 -2.006824 5 Li px + + Vector 49 Occ=0.000000D+00 E= 2.538232D-02 + MO Center= -2.1D-01, -1.4D+00, -1.8D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.804401 6 Li s 14 -18.126199 1 Li s + 98 -8.797379 6 Li s 10 6.995665 1 Li s + 73 -6.924408 5 Li s 131 -6.404594 7 Li s + 103 -4.749223 6 Li px 105 -4.694626 6 Li pz + 17 -3.677313 1 Li pz 15 -3.525843 1 Li px + + Vector 50 Occ=0.000000D+00 E= 2.849000D-02 + MO Center= -4.2D-01, -9.9D-01, -1.2D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.521251 6 Li s 98 2.754188 6 Li s + 131 -2.720427 7 Li s 14 -1.900379 1 Li s + 15 -1.846732 1 Li px 100 1.664268 6 Li py + 128 -1.493975 7 Li px 71 -1.231170 5 Li py + 133 1.204885 7 Li py 129 -1.157556 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.890589D-02 + MO Center= -4.4D-01, -9.3D-01, -5.0D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.045573 5 Li s 131 -5.059300 7 Li s + 17 3.952737 1 Li pz 15 -3.594667 1 Li px + 74 -2.338517 5 Li px 134 2.118541 7 Li pz + 101 1.867353 6 Li pz 103 1.818327 6 Li px + 72 1.665098 5 Li pz 99 -1.645653 6 Li px + + Vector 52 Occ=0.000000D+00 E= 4.122006D-02 + MO Center= -1.2D-01, -2.2D+00, -1.9D+00, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.684912 1 Li s 73 -27.896077 5 Li s + 15 7.861299 1 Li px 74 5.002155 5 Li px + 17 -4.967569 1 Li pz 102 -4.285097 6 Li s + 76 -4.031398 5 Li pz 69 3.958210 5 Li s + 131 3.786812 7 Li s 53 3.656066 4 H s + + Vector 53 Occ=0.000000D+00 E= 4.177780D-02 + MO Center= -1.5D+00, -1.3D+00, 2.4D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 38.369711 7 Li s 73 -26.393798 5 Li s + 14 -14.426544 1 Li s 17 -13.940568 1 Li pz + 15 12.205961 1 Li px 134 -6.222692 7 Li pz + 127 -5.303029 7 Li s 132 5.207096 7 Li px + 33 -4.289286 2 H s 74 3.495211 5 Li px + + Vector 54 Occ=0.000000D+00 E= 4.591121D-02 + MO Center= -1.2D+00, -7.0D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.729267 1 Li s 131 -12.511066 7 Li s + 73 -12.417987 5 Li s 102 7.485173 6 Li s + 10 -6.126360 1 Li s 98 -3.362134 6 Li s + 127 3.206106 7 Li s 69 3.170182 5 Li s + 16 3.135234 1 Li py 134 2.868407 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.514562D-02 + MO Center= 8.5D-02, -1.2D+00, -5.8D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.762242 2 H s 53 -5.434792 4 H s + 69 2.955547 5 Li s 127 -2.570685 7 Li s + 131 -2.453444 7 Li s 17 2.006852 1 Li pz + 15 -1.889605 1 Li px 72 1.649742 5 Li pz + 128 -1.529811 7 Li px 52 1.298639 4 H s + + Vector 56 Occ=0.000000D+00 E= 5.819748D-02 + MO Center= 1.6D-01, -1.7D+00, 2.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.789847 2 H s 53 9.160489 4 H s + 98 -7.819072 6 Li s 14 -7.569498 1 Li s + 10 5.409715 1 Li s 73 4.542605 5 Li s + 69 -4.503777 5 Li s 127 -4.472555 7 Li s + 131 3.988750 7 Li s 99 2.302572 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.328031D-02 + MO Center= -8.7D-01, -1.3D+00, -8.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.264243 5 Li s 131 -9.236694 7 Li s + 127 6.505785 7 Li s 69 -6.095440 5 Li s + 11 4.833983 1 Li px 13 -4.449544 1 Li pz + 17 4.382179 1 Li pz 15 -4.288536 1 Li px + 130 -2.433322 7 Li pz 70 2.418502 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.694602D-02 + MO Center= -8.3D-01, -1.5D+00, -7.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.371923 4 H s 33 -7.331840 2 H s + 10 6.777717 1 Li s 102 -4.600269 6 Li s + 13 2.943103 1 Li pz 131 2.854302 7 Li s + 69 2.348840 5 Li s 11 2.171192 1 Li px + 94 1.558771 6 Li s 73 1.130942 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.246342D-02 + MO Center= 4.8D-01, 2.5D+00, 4.5D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.393516 6 Li s 14 -5.879213 1 Li s + 73 -4.105844 5 Li s 150 -3.901003 8 H s + 131 -3.822569 7 Li s 43 3.531624 3 H s + 103 -2.504160 6 Li px 105 -2.492404 6 Li pz + 149 2.265268 8 H s 42 -2.160361 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.477141D-02 + MO Center= 2.5D-01, 5.3D-01, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.407760 1 Li s 102 -7.577981 6 Li s + 98 -3.920027 6 Li s 10 3.498860 1 Li s + 43 -2.882269 3 H s 150 2.823222 8 H s + 99 1.598744 6 Li px 101 1.559098 6 Li pz + 42 1.498983 3 H s 149 -1.487759 8 H s + + Vector 61 Occ=0.000000D+00 E= 9.899975D-02 + MO Center= -4.2D-01, -1.1D+00, -3.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.906832 2 H s 53 -2.910315 4 H s + 32 -0.829076 2 H s 52 0.785685 4 H s + 69 0.733361 5 Li s 131 -0.709991 7 Li s + 127 -0.693112 7 Li s 142 0.487020 7 Li dxy + 143 -0.471704 7 Li dxz 85 0.467591 5 Li dxz + + Vector 62 Occ=0.000000D+00 E= 1.190294D-01 + MO Center= -8.1D-01, -1.3D+00, -6.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.897934 5 Li s 131 -4.673610 7 Li s + 33 -4.329806 2 H s 127 4.349044 7 Li s + 69 -4.241265 5 Li s 53 3.335010 4 H s + 11 2.783328 1 Li px 13 -2.609631 1 Li pz + 15 -2.243702 1 Li px 17 2.214316 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.232903D-01 + MO Center= -8.0D-02, -1.3D+00, -2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.524393 2 H s 53 4.182066 4 H s + 10 -2.507719 1 Li s 14 2.485325 1 Li s + 94 -1.540236 6 Li s 13 -1.246102 1 Li pz + 69 -1.155613 5 Li s 95 1.140685 6 Li px + 97 1.051988 6 Li pz 131 -0.994332 7 Li s + + Vector 64 Occ=0.000000D+00 E= 1.315449D-01 + MO Center= -2.1D-01, -1.4D+00, -3.4D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.299060 4 H s 33 -5.561189 2 H s + 11 -1.199785 1 Li px 97 1.130534 6 Li pz + 65 -1.043886 5 Li s 13 1.028463 1 Li pz + 68 -1.006612 5 Li pz 73 0.977952 5 Li s + 95 -0.969808 6 Li px 131 -0.966265 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.398689D-01 + MO Center= -4.4D-01, -1.2D+00, -6.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.459251 1 Li s 33 2.163272 2 H s + 53 1.448343 4 H s 102 -1.420003 6 Li s + 98 -1.082604 6 Li s 127 -0.694167 7 Li s + 7 -0.650139 1 Li px 86 0.642718 5 Li dyy + 9 -0.630413 1 Li pz 144 0.580525 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.550848D-01 + MO Center= -6.4D-01, -1.1D+00, -6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.465691 6 Li s 53 2.349906 4 H s + 33 2.283121 2 H s 10 1.898849 1 Li s + 84 1.122935 5 Li dxy 145 1.120465 7 Li dyz + 69 -0.833761 5 Li s 127 -0.795401 7 Li s + 102 -0.740751 6 Li s 73 0.667392 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.773822D-01 + MO Center= -3.8D-01, -1.0D+00, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.485888 1 Li s 102 -4.335448 6 Li s + 10 -2.177660 1 Li s 98 1.965019 6 Li s + 53 -1.153474 4 H s 33 -1.068364 2 H s + 142 0.910519 7 Li dxy 6 0.850220 1 Li s + 87 0.818650 5 Li dyz 103 0.821036 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.816487D-01 + MO Center= 1.6D-01, -1.2D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.136953 2 H s 87 -0.996995 5 Li dyz + 116 -0.996769 6 Li dyz 113 0.928480 6 Li dxy + 142 0.911226 7 Li dxy 53 -0.888316 4 H s + 52 -0.728451 4 H s 32 0.712280 2 H s + 145 0.530144 7 Li dyz 11 0.481850 1 Li px + + Vector 69 Occ=0.000000D+00 E= 2.044098D-01 + MO Center= -6.3D-02, -1.3D+00, -6.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.765600 7 Li s 69 2.740738 5 Li s + 33 -2.474821 2 H s 53 -2.189110 4 H s + 10 -1.881719 1 Li s 94 1.436382 6 Li s + 14 -1.377243 1 Li s 72 1.071460 5 Li pz + 128 1.066482 7 Li px 73 1.026433 5 Li s + + Vector 70 Occ=0.000000D+00 E= 2.209459D-01 + MO Center= 3.3D-01, -1.2D+00, 4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.597035 1 Li s 98 -3.800947 6 Li s + 73 -2.800627 5 Li s 131 -2.777294 7 Li s + 127 1.476558 7 Li s 69 1.290591 5 Li s + 115 1.283786 6 Li dyy 52 1.027879 4 H s + 99 0.964988 6 Li px 101 0.942098 6 Li pz + + Vector 71 Occ=0.000000D+00 E= 2.225821D-01 + MO Center= -1.5D-01, -1.6D+00, -3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.298798 4 H s 33 9.972308 2 H s + 98 -9.174383 6 Li s 102 3.282385 6 Li s + 94 -2.813445 6 Li s 6 -2.638232 1 Li s + 65 -2.037509 5 Li s 123 -1.871255 7 Li s + 131 -1.876094 7 Li s 101 1.822140 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.291220D-01 + MO Center= -6.4D-01, -1.4D+00, -4.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.306578 5 Li s 131 -4.146523 7 Li s + 33 -3.434802 2 H s 17 2.631234 1 Li pz + 15 -2.555464 1 Li px 53 2.513511 4 H s + 9 1.061291 1 Li pz 7 -1.002562 1 Li px + 99 -0.905253 6 Li px 69 0.819244 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.421892D-01 + MO Center= -1.4D-01, -1.2D+00, -8.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.535774 2 H s 53 -4.054285 4 H s + 69 2.499516 5 Li s 127 -2.511523 7 Li s + 32 2.136416 2 H s 52 -1.877690 4 H s + 95 1.297391 6 Li px 124 -1.273398 7 Li px + 68 1.171924 5 Li pz 123 -1.138595 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.495900D-01 + MO Center= -8.6D-01, -1.5D+00, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.592713 2 H s 33 2.483934 2 H s + 52 -2.456007 4 H s 53 -2.029686 4 H s + 73 -1.414475 5 Li s 24 1.231038 1 Li dxx + 95 1.232839 6 Li px 29 -1.206986 1 Li dzz + 131 1.181856 7 Li s 124 -1.046498 7 Li px + + Vector 75 Occ=0.000000D+00 E= 2.607909D-01 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.258093 1 Li s 102 -4.170446 6 Li s + 25 1.449632 1 Li dxy 28 1.446345 1 Li dyz + 52 1.430123 4 H s 113 1.413023 6 Li dxy + 116 1.369439 6 Li dyz 32 1.271283 2 H s + 6 -0.822495 1 Li s 8 0.714126 1 Li py + + Vector 76 Occ=0.000000D+00 E= 2.863144D-01 + MO Center= 5.7D-01, -1.2D+00, 4.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.637316 6 Li s 94 -5.866852 6 Li s + 14 -5.765804 1 Li s 95 4.234631 6 Li px + 97 4.079055 6 Li pz 52 3.634270 4 H s + 32 3.535121 2 H s 53 3.388745 4 H s + 33 3.314540 2 H s 65 -2.437380 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.937201D-01 + MO Center= -4.5D-01, -1.2D+00, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.848043 1 Li s 102 -9.902014 6 Li s + 10 -6.524184 1 Li s 6 -4.427833 1 Li s + 7 -3.767829 1 Li px 9 -3.713080 1 Li pz + 53 3.581589 4 H s 131 -3.555767 7 Li s + 52 2.883746 4 H s 73 -2.837713 5 Li s + + Vector 78 Occ=0.000000D+00 E= 3.039390D-01 + MO Center= -3.1D-01, -1.5D+00, -2.9D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.225250 2 H s 53 -7.353921 4 H s + 32 6.152768 2 H s 52 -5.715948 4 H s + 73 -4.456410 5 Li s 97 -3.674984 6 Li pz + 69 3.344875 5 Li s 124 -3.347704 7 Li px + 95 3.329985 6 Li px 68 3.300966 5 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.115085D-01 + MO Center= -7.6D-01, -1.1D+00, -7.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.664793 5 Li s 131 -4.577141 7 Li s + 127 2.087459 7 Li s 15 -2.049182 1 Li px + 17 2.043821 1 Li pz 69 -2.052858 5 Li s + 7 1.511422 1 Li px 9 -1.491291 1 Li pz + 85 1.358606 5 Li dxz 143 -1.340655 7 Li dxz + + Vector 80 Occ=0.000000D+00 E= 3.416915D-01 + MO Center= -3.8D-01, 2.9D-01, -3.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.831624 1 Li s 73 -4.943707 5 Li s + 131 -4.881238 7 Li s 33 -3.393772 2 H s + 10 -3.279724 1 Li s 53 -2.870313 4 H s + 127 2.848916 7 Li s 69 2.717749 5 Li s + 123 2.679589 7 Li s 65 2.655836 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.477731D-01 + MO Center= 7.0D-02, 1.3D+00, 8.4D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.012584 6 Li s 73 -4.236155 5 Li s + 131 -4.071744 7 Li s 10 -3.078539 1 Li s + 26 2.040192 1 Li dxz 65 1.884406 5 Li s + 123 1.887108 7 Li s 95 1.644278 6 Li px + 97 1.626358 6 Li pz 98 -1.547988 6 Li s + + Vector 82 Occ=0.000000D+00 E= 3.607583D-01 + MO Center= -6.2D-01, -9.0D-01, -6.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.638895 4 H s 33 2.458184 2 H s + 6 1.609124 1 Li s 102 1.476050 6 Li s + 65 1.358262 5 Li s 123 1.318271 7 Li s + 98 -1.136162 6 Li s 14 -1.012452 1 Li s + 27 -0.948252 1 Li dyy 10 0.885539 1 Li s + + Vector 83 Occ=0.000000D+00 E= 3.802842D-01 + MO Center= 7.4D-01, -1.2D+00, -1.2D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -8.821845 5 Li s 14 8.222179 1 Li s + 94 -2.819845 6 Li s 15 2.240186 1 Li px + 65 2.020859 5 Li s 98 -1.977098 6 Li s + 33 -1.934005 2 H s 112 1.641120 6 Li dxx + 115 1.522946 6 Li dyy 76 -1.483453 5 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.816166D-01 + MO Center= -1.2D+00, -1.0D+00, 7.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.383337 7 Li s 73 -8.608222 5 Li s + 17 -4.157016 1 Li pz 15 3.801058 1 Li px + 14 -3.502584 1 Li s 53 3.315975 4 H s + 123 -3.199861 7 Li s 33 -2.864175 2 H s + 65 2.254063 5 Li s 141 1.926682 7 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.889444D-01 + MO Center= -1.0D+00, -1.2D+00, 8.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.117623 4 H s 102 -2.559964 6 Li s + 14 2.188563 1 Li s 131 1.989542 7 Li s + 73 -1.657933 5 Li s 15 1.285249 1 Li px + 126 -0.964593 7 Li pz 117 -0.928777 6 Li dzz + 11 -0.894701 1 Li px 94 0.805577 6 Li s + + Vector 86 Occ=0.000000D+00 E= 3.898433D-01 + MO Center= 6.0D-01, -1.2D+00, -9.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.323241 1 Li s 33 3.054769 2 H s + 102 -2.711001 6 Li s 131 -2.130980 7 Li s + 73 1.586001 5 Li s 17 1.493859 1 Li pz + 66 -1.143578 5 Li px 13 -0.916138 1 Li pz + 105 0.760435 6 Li pz 126 -0.754711 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.920132D-01 + MO Center= 4.7D-01, 1.5D-01, 2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.129973 6 Li s 73 -1.590400 5 Li s + 94 -1.392894 6 Li s 98 -0.958526 6 Li s + 96 0.907485 6 Li py 115 0.891497 6 Li dyy + 112 0.839309 6 Li dxx 14 -0.772634 1 Li s + 92 -0.735579 6 Li py 105 -0.720132 6 Li pz + + Vector 88 Occ=0.000000D+00 E= 4.031275D-01 + MO Center= 5.2D-01, -9.2D-01, -1.3D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.486238 6 Li px 33 1.199762 2 H s + 53 1.190639 4 H s 67 1.155205 5 Li py + 32 1.087514 2 H s 63 -0.924207 5 Li py + 112 -0.858757 6 Li dxx 127 -0.822398 7 Li s + 71 -0.787074 5 Li py 26 0.779389 1 Li dxz + + Vector 89 Occ=0.000000D+00 E= 4.036779D-01 + MO Center= -1.0D+00, -1.2D+00, 7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.467478 2 H s 53 2.166063 4 H s + 97 1.881570 6 Li pz 26 1.772588 1 Li dxz + 7 1.521451 1 Li px 117 -1.390107 6 Li dzz + 114 -1.381113 6 Li dxz 9 1.339868 1 Li pz + 6 1.329545 1 Li s 98 -1.279390 6 Li s + + Vector 90 Occ=0.000000D+00 E= 4.201904D-01 + MO Center= -1.6D-01, -1.4D+00, 3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.881111 1 Li dxz 97 2.836555 6 Li pz + 102 -2.462161 6 Li s 7 2.370098 1 Li px + 73 2.239846 5 Li s 117 -2.159915 6 Li dzz + 114 -2.145710 6 Li dxz 95 1.920761 6 Li px + 53 1.897608 4 H s 9 1.805231 1 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.226858D-01 + MO Center= -2.9D-01, -1.3D+00, -7.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.174890 2 H s 131 3.057565 7 Li s + 95 2.779122 6 Li px 32 2.620046 2 H s + 73 -2.262342 5 Li s 53 -2.119743 4 H s + 52 -1.954571 4 H s 112 -1.605261 6 Li dxx + 9 1.497122 1 Li pz 66 -1.497158 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.446084D-01 + MO Center= -9.3D-01, -1.4D+00, -9.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.295188 1 Li s 8 -1.821607 1 Li py + 33 -1.778578 2 H s 53 -1.699862 4 H s + 26 1.688122 1 Li dxz 102 -1.244820 6 Li s + 4 1.199356 1 Li py 12 1.175236 1 Li py + 68 0.929479 5 Li pz 124 0.868903 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.629824D-01 + MO Center= 6.4D-01, 4.1D+00, 6.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.287916 7 Li s 73 2.246902 5 Li s + 15 -0.792836 1 Li px 17 0.759092 1 Li pz + 154 -0.407540 8 H px 47 -0.402699 3 H px + 156 0.404274 8 H pz 49 0.400479 3 H pz + 127 -0.374480 7 Li s 33 0.369876 2 H s + + Vector 94 Occ=0.000000D+00 E= 4.646364D-01 + MO Center= -5.4D-01, -1.4D+00, -7.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.062915 2 H s 53 5.542066 4 H s + 32 3.716699 2 H s 98 -3.722154 6 Li s + 26 -3.370167 1 Li dxz 52 3.237957 4 H s + 68 -3.191635 5 Li pz 124 -3.035381 7 Li px + 88 -2.772647 5 Li dzz 141 -2.601421 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.736725D-01 + MO Center= -7.0D-01, -1.5D+00, -7.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.286284 4 H s 32 -4.682820 2 H s + 7 -4.221440 1 Li px 9 3.987699 1 Li pz + 131 -3.909508 7 Li s 73 3.877011 5 Li s + 11 2.468048 1 Li px 13 -2.418241 1 Li pz + 15 -2.332088 1 Li px 17 2.341635 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 4.824388D-01 + MO Center= -5.3D-01, -8.8D-01, -4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -4.139027 2 H s 29 3.915392 1 Li dzz + 24 3.835526 1 Li dxx 98 3.831117 6 Li s + 52 -3.765019 4 H s 33 -3.417244 2 H s + 9 3.190363 1 Li pz 53 -3.012588 4 H s + 7 2.908183 1 Li px 6 -2.254749 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.990732D-01 + MO Center= 3.9D-01, 2.7D+00, 4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.269419 6 Li s 102 -2.931935 6 Li s + 33 -2.871656 2 H s 53 -2.874526 4 H s + 29 -2.049895 1 Li dzz 24 -2.033552 1 Li dxx + 95 -1.630855 6 Li px 97 -1.597448 6 Li pz + 7 -1.478997 1 Li px 9 -1.467194 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.189924D-01 + MO Center= -6.9D-01, -1.2D+00, 3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.124623 7 Li s 7 -2.650786 1 Li px + 141 -2.475667 7 Li dxx 95 -2.377012 6 Li px + 9 2.294734 1 Li pz 124 -2.254522 7 Li px + 146 -2.162368 7 Li dzz 131 1.985492 7 Li s + 126 1.958483 7 Li pz 65 -1.852636 5 Li s + + Vector 99 Occ=0.000000D+00 E= 5.217562D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.814336 4 H s 97 3.645977 6 Li pz + 117 -3.502956 6 Li dzz 32 3.385748 2 H s + 112 -2.885988 6 Li dxx 65 -2.790256 5 Li s + 95 2.682317 6 Li px 26 1.982397 1 Li dxz + 6 1.569733 1 Li s 94 1.416077 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.323113D-01 + MO Center= 6.6D-01, 4.1D+00, 6.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.220284 6 Li s 14 -5.322970 1 Li s + 149 3.793662 8 H s 42 -3.718472 3 H s + 150 -3.259694 8 H s 43 3.101813 3 H s + 73 -1.509057 5 Li s 131 -1.272162 7 Li s + 103 -1.241001 6 Li px 105 -1.230340 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.777195D-01 + MO Center= 1.5D-01, -1.6D+00, -2.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -6.007424 4 H s 32 5.555918 2 H s + 95 1.955969 6 Li px 97 -1.887747 6 Li pz + 65 1.857557 5 Li s 68 1.762882 5 Li pz + 123 -1.743327 7 Li s 124 -1.480805 7 Li px + 69 -1.333345 5 Li s 51 1.319874 4 H s + + Vector 102 Occ=0.000000D+00 E= 5.914706D-01 + MO Center= -2.3D-01, -1.6D+00, 1.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.194407 2 H s 94 -4.207367 6 Li s + 52 3.926781 4 H s 6 -3.335970 1 Li s + 98 2.530486 6 Li s 102 -2.512815 6 Li s + 24 2.375537 1 Li dxx 29 2.374583 1 Li dzz + 33 -2.151230 2 H s 53 -2.150380 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.928909D-01 + MO Center= -4.1D-02, -1.3D+00, 1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.144098 2 H s 52 -2.867031 4 H s + 73 2.107301 5 Li s 131 -2.024401 7 Li s + 123 -1.262308 7 Li s 69 -1.199756 5 Li s + 65 1.176609 5 Li s 127 1.089247 7 Li s + 95 1.010921 6 Li px 15 -0.958134 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.218019D-01 + MO Center= 1.5D-01, -1.3D+00, -6.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.928773 4 H s 94 -2.704489 6 Li s + 32 2.408590 2 H s 14 -1.918201 1 Li s + 97 1.233343 6 Li pz 68 -1.179808 5 Li pz + 65 -1.163267 5 Li s 124 -1.117350 7 Li px + 95 1.077150 6 Li px 123 -0.999925 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.727521D-01 + MO Center= -2.9D-01, -1.5D+00, -4.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.487933 2 H s 52 -3.283416 4 H s + 7 1.984383 1 Li px 9 -1.858108 1 Li pz + 24 1.503729 1 Li dxx 29 -1.338441 1 Li dzz + 95 1.193022 6 Li px 97 -0.975527 6 Li pz + 57 0.898555 4 H px 33 0.840806 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.063756D-01 + MO Center= 9.6D-02, -1.3D+00, 2.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.020750 5 Li s 117 -0.899714 6 Li dzz + 123 -0.839647 7 Li s 37 -0.825644 2 H px + 112 0.829433 6 Li dxx 95 -0.773436 6 Li px + 59 0.745429 4 H pz 97 0.578288 6 Li pz + 33 -0.574691 2 H s 127 -0.575464 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.243246D-01 + MO Center= 1.9D-01, 7.7D-01, 1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.952732 1 Li s 32 -1.732771 2 H s + 52 -1.675437 4 H s 53 1.507747 4 H s + 33 1.374649 2 H s 14 -1.098505 1 Li s + 98 -1.082089 6 Li s 9 0.866364 1 Li pz + 102 0.849869 6 Li s 27 -0.798610 1 Li dyy + + Vector 108 Occ=0.000000D+00 E= 8.263731D-01 + MO Center= 3.9D-01, 2.2D+00, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.386428 6 Li s 98 -1.798896 6 Li s + 6 1.643748 1 Li s 32 -1.521837 2 H s + 52 -1.493939 4 H s 53 1.500251 4 H s + 33 1.384562 2 H s 9 0.817806 1 Li pz + 73 -0.802263 5 Li s 131 -0.747063 7 Li s + + Vector 109 Occ=0.000000D+00 E= 8.481486D-01 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851170 3 H px 154 -0.848902 8 H px + 49 -0.842547 3 H pz 156 0.840154 8 H pz + 69 -0.177492 5 Li s 127 0.175984 7 Li s + 73 -0.081740 5 Li s 17 -0.074260 1 Li pz + 15 0.073383 1 Li px 131 0.068323 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.507207D-01 + MO Center= 6.7D-01, 4.1D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.187494 8 H py 48 1.176851 3 H py + 98 -0.984862 6 Li s 14 -0.551954 1 Li s + 10 0.544848 1 Li s 33 0.476129 2 H s + 53 0.456096 4 H s 52 -0.353453 4 H s + 32 -0.340949 2 H s 6 0.319272 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.849980D-01 + MO Center= -5.9D-02, -1.3D+00, -1.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.594092 5 Li s 33 -1.369424 2 H s + 94 -1.325947 6 Li s 123 1.300659 7 Li s + 53 -1.256809 4 H s 115 0.997404 6 Li dyy + 6 -0.983676 1 Li s 127 0.939910 7 Li s + 69 0.929420 5 Li s 59 0.668537 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117399D+00 + MO Center= -1.0D+00, -9.9D-01, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.829256 7 Li dyz 137 -0.625942 7 Li dxz + 78 -0.590348 5 Li dxy 136 0.538866 7 Li dxy + 140 -0.541246 7 Li dzz 79 0.492051 5 Li dxz + 77 0.477999 5 Li dxx 123 0.412948 7 Li s + 81 -0.393826 5 Li dyz 145 -0.391354 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.124745D+00 + MO Center= 2.1D-02, -1.1D+00, -8.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.638176 1 Li s 14 -1.624662 1 Li s + 102 1.353695 6 Li s 94 -0.879785 6 Li s + 78 0.694114 5 Li dxy 98 -0.655736 6 Li s + 79 -0.647523 5 Li dxz 10 0.626504 1 Li s + 137 -0.587605 7 Li dxz 77 -0.562053 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.126859D+00 + MO Center= -1.5D+00, -9.7D-01, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.239540 2 H s 139 -1.139606 7 Li dyz + 73 -0.999823 5 Li s 137 -0.947025 7 Li dxz + 53 -0.798161 4 H s 131 0.751664 7 Li s + 79 0.745589 5 Li dxz 78 0.716354 5 Li dxy + 143 0.619954 7 Li dxz 32 0.564728 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.129918D+00 + MO Center= 1.6D-01, -9.7D-01, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.329758 5 Li dxy 14 1.221903 1 Li s + 98 -1.133704 6 Li s 94 -1.104587 6 Li s + 53 1.053561 4 H s 131 -0.829545 7 Li s + 139 -0.831898 7 Li dyz 33 0.800756 2 H s + 6 -0.692537 1 Li s 84 0.657265 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.141204D+00 + MO Center= 5.7D-01, -1.3D+00, 6.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.446295 6 Li s 33 1.375474 2 H s + 107 1.300101 6 Li dxy 6 -1.237031 1 Li s + 53 1.186721 4 H s 102 1.186246 6 Li s + 110 1.146448 6 Li dyz 10 -0.883047 1 Li s + 73 -0.872475 5 Li s 32 0.833360 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.146043D+00 + MO Center= 1.9D-01, -1.3D+00, 2.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.634890 1 Li s 94 -3.076202 6 Li s + 14 -2.692140 1 Li s 123 -2.336664 7 Li s + 65 -2.293399 5 Li s 102 1.959097 6 Li s + 98 -1.768660 6 Li s 33 1.612071 2 H s + 27 -1.293440 1 Li dyy 53 1.253357 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.148302D+00 + MO Center= -3.7D-01, -1.2D+00, 4.1D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.850261 1 Li s 6 -2.505204 1 Li s + 94 -2.009223 6 Li s 10 -1.543202 1 Li s + 73 -1.429071 5 Li s 131 -1.330245 7 Li s + 115 0.965436 6 Li dyy 27 0.857638 1 Li dyy + 117 0.792859 6 Li dzz 33 0.716752 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.159300D+00 + MO Center= 2.1D-01, -1.1D+00, -3.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.553232 5 Li s 123 -2.138685 7 Li s + 53 -1.391031 4 H s 33 1.189746 2 H s + 82 -0.966525 5 Li dzz 83 -0.938574 5 Li dxx + 86 -0.933026 5 Li dyy 32 0.800606 2 H s + 144 0.785727 7 Li dyy 135 0.781296 7 Li dxx + + Vector 120 Occ=0.000000D+00 E= 1.165311D+00 + MO Center= 4.1D-01, -1.3D+00, 4.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.004561 4 H s 33 2.894398 2 H s + 52 -2.170696 4 H s 32 1.995055 2 H s + 69 1.263446 5 Li s 110 -1.207309 6 Li dyz + 97 -1.158370 6 Li pz 127 -1.155088 7 Li s + 95 1.075312 6 Li px 107 1.010461 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.170086D+00 + MO Center= 3.9D-01, -1.3D+00, 1.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.945286 5 Li s 123 1.563672 7 Li s + 98 1.516687 6 Li s 108 1.443873 6 Li dxz + 33 -1.433993 2 H s 53 -1.365473 4 H s + 6 1.278957 1 Li s 114 -1.162918 6 Li dxz + 14 -0.878954 1 Li s 10 -0.717656 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178855D+00 + MO Center= -2.4D-01, -1.1D+00, -3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.095696 7 Li s 73 0.960060 5 Li s + 131 -0.937270 7 Li s 65 -0.775200 5 Li s + 81 0.751611 5 Li dyz 110 0.728290 6 Li dyz + 53 -0.709253 4 H s 107 -0.646053 6 Li dxy + 144 -0.644597 7 Li dyy 7 0.612200 1 Li px + + Vector 123 Occ=0.000000D+00 E= 1.183324D+00 + MO Center= -6.7D-01, -1.1D+00, -3.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.454800 6 Li s 33 -1.236232 2 H s + 53 -1.214365 4 H s 6 -1.140239 1 Li s + 94 1.034528 6 Li s 136 0.997854 7 Li dxy + 81 0.907888 5 Li dyz 102 -0.709901 6 Li s + 95 -0.672689 6 Li px 10 0.638086 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.191369D+00 + MO Center= -8.1D-01, -1.0D+00, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.992967 7 Li s 65 1.812641 5 Li s + 73 -1.568319 5 Li s 131 1.553792 7 Li s + 127 -1.303314 7 Li s 69 1.210202 5 Li s + 32 0.860594 2 H s 13 0.827142 1 Li pz + 52 -0.813113 4 H s 11 -0.795612 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.199241D+00 + MO Center= -9.3D-01, -1.6D+00, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.440520 1 Li s 94 -2.162571 6 Li s + 27 -1.377433 1 Li dyy 53 -1.277032 4 H s + 33 -1.207458 2 H s 10 1.151230 1 Li s + 14 -1.153034 1 Li s 52 -1.135102 4 H s + 65 1.136450 5 Li s 123 1.102546 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.213645D+00 + MO Center= -7.7D-01, -1.5D+00, -7.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.117977 6 Li s 6 -3.163507 1 Li s + 115 -1.800131 6 Li dyy 10 -1.674073 1 Li s + 112 -1.568658 6 Li dxx 117 -1.576178 6 Li dzz + 27 1.316882 1 Li dyy 65 -1.292562 5 Li s + 26 -1.262657 1 Li dxz 98 1.250123 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.246026D+00 + MO Center= -9.8D-01, -1.6D+00, -9.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.601795 5 Li s 123 -1.336393 7 Li s + 19 1.277982 1 Li dxy 22 -1.215263 1 Li dyz + 73 -1.103948 5 Li s 25 -1.050960 1 Li dxy + 28 1.019735 1 Li dyz 131 1.013606 7 Li s + 9 0.813571 1 Li pz 7 -0.788283 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.297284D+00 + MO Center= -9.0D-01, -1.5D+00, -8.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.662234 7 Li s 73 -1.478059 5 Li s + 17 -0.905815 1 Li pz 32 0.862927 2 H s + 15 0.858534 1 Li px 23 -0.855752 1 Li dzz + 52 -0.751776 4 H s 18 0.747820 1 Li dxx + 22 -0.718765 1 Li dyz 19 0.689150 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.318147D+00 + MO Center= -7.4D-01, -1.5D+00, -8.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.661469 1 Li s 123 3.665462 7 Li s + 65 3.633552 5 Li s 94 -2.891836 6 Li s + 6 -2.601360 1 Li s 73 -1.655065 5 Li s + 131 -1.498454 7 Li s 26 1.424302 1 Li dxz + 27 1.373667 1 Li dyy 20 -1.184763 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.338973D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.493176 3 H s 148 -6.490954 8 H s + 49 2.866951 3 H pz 156 2.868141 8 H pz + 47 2.837560 3 H px 154 2.838858 8 H px + 102 -1.664338 6 Li s 14 1.348778 1 Li s + 149 -1.060430 8 H s 42 1.052699 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.397455D+00 + MO Center= -4.3D-01, -1.3D+00, -2.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.382381 7 Li s 65 4.840386 5 Li s + 146 -2.048651 7 Li dzz 144 -1.978844 7 Li dyy + 83 -1.856560 5 Li dxx 86 -1.792921 5 Li dyy + 141 -1.771578 7 Li dxx 88 -1.589073 5 Li dzz + 98 -1.533862 6 Li s 135 -1.393335 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.438981D+00 + MO Center= 2.8D-02, -1.2D+00, -2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.735252 5 Li s 123 -8.908079 7 Li s + 83 -3.494862 5 Li dxx 88 -3.329167 5 Li dzz + 86 -3.290503 5 Li dyy 146 3.202855 7 Li dzz + 141 3.047698 7 Li dxx 144 3.001957 7 Li dyy + 82 -2.039883 5 Li dzz 135 1.850356 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.493140D+00 + MO Center= -5.0D-01, -1.2D+00, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.308451 7 Li s 65 11.697579 5 Li s + 94 8.317372 6 Li s 6 8.140083 1 Li s + 141 -4.560350 7 Li dxx 88 -4.346060 5 Li dzz + 144 -4.098095 7 Li dyy 146 -4.095068 7 Li dzz + 83 -3.888211 5 Li dxx 86 -3.907132 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.517736D+00 + MO Center= -4.7D-01, -1.1D+00, -4.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.102612 7 Li s 65 12.796456 5 Li s + 141 4.581997 7 Li dxx 88 -4.498349 5 Li dzz + 146 4.355346 7 Li dzz 83 -4.245475 5 Li dxx + 144 4.143243 7 Li dyy 86 -4.056680 5 Li dyy + 138 2.400518 7 Li dyy 80 -2.344617 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.528641D+00 + MO Center= 4.9D-01, -1.3D+00, 3.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.632885 6 Li s 65 -7.788053 5 Li s + 123 -7.138148 7 Li s 112 -6.603050 6 Li dxx + 117 -6.575328 6 Li dzz 6 5.985779 1 Li s + 115 -5.980743 6 Li dyy 109 -3.485048 6 Li dyy + 90 -3.255497 6 Li s 106 -2.911352 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.612316D+00 + MO Center= -7.1D-01, -1.6D+00, -7.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.245128 1 Li s 94 -8.198868 6 Li s + 24 -7.673294 1 Li dxx 29 -7.661853 1 Li dzz + 27 -6.590601 1 Li dyy 21 -3.944760 1 Li dyy + 2 -3.675915 1 Li s 112 3.535462 6 Li dxx + 117 3.500870 6 Li dzz 18 -3.299738 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241678D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.349119 6 Li s 41 -1.446701 3 H s + 14 -1.394920 1 Li s 148 -1.397824 8 H s + 40 1.128611 3 H s 147 1.115756 8 H s + 42 1.022869 3 H s 149 1.014119 8 H s + 98 -0.647265 6 Li s 33 0.494248 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366400D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.717862 8 H s 41 3.697563 3 H s + 102 3.368562 6 Li s 14 -2.152451 1 Li s + 149 2.016136 8 H s 42 -1.989540 3 H s + 150 -1.473348 8 H s 43 1.420564 3 H s + 147 1.106991 8 H s 40 -1.092698 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.395358D+00 + MO Center= 6.6D-02, -1.5D+00, -1.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.890494 2 H s 52 3.896252 4 H s + 51 -2.118399 4 H s 31 -2.083774 2 H s + 50 1.187976 4 H s 30 1.167919 2 H s + 68 -0.966977 5 Li pz 124 -0.952261 7 Li px + 95 0.842093 6 Li px 112 -0.797055 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.423121D+00 + MO Center= 4.3D-02, -1.5D+00, 3.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.048351 2 H s 52 -3.925601 4 H s + 31 -2.100293 2 H s 51 2.060525 4 H s + 30 1.183272 2 H s 50 -1.162897 4 H s + 95 1.090819 6 Li px 97 -1.030905 6 Li pz + 124 -0.907048 7 Li px 68 0.893497 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230382D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.627003 6 Li s 41 -0.553113 3 H s + 148 -0.548636 8 H s 46 -0.525280 3 H pz + 153 0.525237 8 H pz 44 -0.519872 3 H px + 151 0.519896 8 H px 49 0.390243 3 H pz + 156 -0.391078 8 H pz 47 0.386241 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540443D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.949234 5 Li s 131 -0.941250 7 Li s + 44 0.592688 3 H px 151 0.594298 8 H px + 46 -0.586631 3 H pz 153 -0.588146 8 H pz + 15 -0.334316 1 Li px 17 0.334726 1 Li pz + 47 -0.285215 3 H px 154 -0.285481 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.559733D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.109548 6 Li s 45 -0.839668 3 H py + 152 -0.834787 8 H py 33 -0.789925 2 H s + 53 -0.775702 4 H s 48 0.412836 3 H py + 155 0.410379 8 H py 94 0.325732 6 Li s + 99 -0.297483 6 Li px 101 -0.288655 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.706756D+00 + MO Center= -1.0D-02, -1.5D+00, 6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.896578 2 H py 55 -0.853222 4 H py + 52 0.673558 4 H s 32 -0.662253 2 H s + 38 -0.572514 2 H py 58 0.546569 4 H py + 131 0.351760 7 Li s 33 -0.338673 2 H s + 73 -0.334560 5 Li s 53 0.305489 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.735195D+00 + MO Center= 1.0D-01, -1.4D+00, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.903186 4 H py 35 0.860697 2 H py + 52 -0.816733 4 H s 32 -0.759371 2 H s + 58 -0.598560 4 H py 33 -0.568990 2 H s + 38 -0.568723 2 H py 53 -0.571169 4 H s + 14 0.497054 1 Li s 68 0.399091 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.826079D+00 + MO Center= 1.4D-01, -1.5D+00, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.519928 1 Li s 54 -0.893675 4 H px + 36 -0.770461 2 H pz 57 0.673649 4 H px + 7 0.632478 1 Li px 10 -0.635135 1 Li s + 52 -0.590768 4 H s 39 0.580434 2 H pz + 9 0.535961 1 Li pz 102 0.480955 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.842138D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.646350 3 H px 151 -0.644567 8 H px + 46 -0.639727 3 H pz 153 0.637933 8 H pz + 47 -0.469283 3 H px 154 0.468067 8 H px + 49 0.464483 3 H pz 156 -0.463243 8 H pz + 69 0.054983 5 Li s 127 -0.052049 7 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843516D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910773 8 H py 45 0.905355 3 H py + 155 0.662493 8 H py 48 -0.659101 3 H py + 98 0.224603 6 Li s 10 -0.193071 1 Li s + 6 -0.120691 1 Li s 14 0.102147 1 Li s + 73 -0.075941 5 Li s 131 -0.073413 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845995D+00 + MO Center= -1.1D-01, -1.5D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.953851 2 H pz 32 0.942506 2 H s + 52 -0.857977 4 H s 54 -0.842332 4 H px + 9 -0.756451 1 Li pz 39 -0.738252 2 H pz + 7 0.668235 1 Li px 57 0.652519 4 H px + 131 0.585648 7 Li s 73 -0.571103 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.979138D+00 + MO Center= -4.4D-01, -1.5D+00, 4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.394015 7 Li s 34 -1.064694 2 H px + 37 0.954361 2 H px 65 -0.789108 5 Li s + 56 0.712772 4 H pz 59 -0.640412 4 H pz + 94 -0.519109 6 Li s 144 -0.400898 7 Li dyy + 73 0.385854 5 Li s 95 0.350498 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.987356D+00 + MO Center= 5.3D-01, -1.5D+00, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.526061 6 Li s 65 -1.332567 5 Li s + 56 0.994819 4 H pz 123 -0.939099 7 Li s + 59 -0.900411 4 H pz 115 -0.716170 6 Li dyy + 34 0.594786 2 H px 112 -0.585797 6 Li dxx + 37 -0.532767 2 H px 6 0.523270 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.311886D+00 + MO Center= -7.5D-02, -1.2D+00, -2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.029549 6 Li s 65 3.004865 5 Li s + 123 2.813865 7 Li s 6 -1.470476 1 Li s + 89 -0.927978 6 Li s 60 -0.895270 5 Li s + 118 -0.829497 7 Li s 86 -0.758687 5 Li dyy + 83 -0.740794 5 Li dxx 115 -0.740331 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335765D+00 + MO Center= -7.4D-01, -9.7D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.388185 7 Li s 65 3.273976 5 Li s + 118 1.149942 7 Li s 60 -1.123883 5 Li s + 73 1.106428 5 Li s 131 -1.090132 7 Li s + 119 -0.901773 7 Li s 61 0.885688 5 Li s + 144 0.871864 7 Li dyy 146 0.869543 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.369673D+00 + MO Center= -6.7D-01, -1.4D+00, -6.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.099493 1 Li s 65 1.623734 5 Li s + 123 1.622482 7 Li s 1 -1.182665 1 Li s + 102 -0.997909 6 Li s 2 0.980420 1 Li s + 94 -0.908510 6 Li s 27 -0.779275 1 Li dyy + 29 -0.739022 1 Li dzz 14 0.731337 1 Li s + + Vector 155 Occ=0.000000D+00 E= 4.423390D+00 + MO Center= 6.3D-02, -1.5D+00, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.966138 1 Li s 94 2.737907 6 Li s + 89 -1.148038 6 Li s 90 0.996868 6 Li s + 1 -0.956077 1 Li s 27 -0.784183 1 Li dyy + 24 -0.776865 1 Li dxx 29 -0.775580 1 Li dzz + 2 0.730929 1 Li s 106 -0.719454 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.034031D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631190 3 H s 148 -1.629723 8 H s + 102 -1.068757 6 Li s 49 0.943660 3 H pz + 156 0.943524 8 H pz 47 0.934011 3 H px + 154 0.933864 8 H px 46 -0.829778 3 H pz + 153 -0.829663 8 H pz 44 -0.821307 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782234D+00 + MO Center= -3.0D+00, -9.6D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586897 7 Li s 119 0.437376 7 Li s + 123 0.074465 7 Li s 131 -0.054819 7 Li s + 141 -0.035778 7 Li dxx 146 -0.033485 7 Li dzz + 144 -0.031893 7 Li dyy 33 0.029943 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781529D+00 + MO Center= 1.6D+00, -9.5D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586874 5 Li s 61 0.437430 5 Li s + 65 0.073213 5 Li s 73 -0.055357 5 Li s + 88 -0.035557 5 Li dzz 83 -0.033137 5 Li dxx + 86 -0.031602 5 Li dyy 53 0.028624 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.772510D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587270 6 Li s 90 0.435027 6 Li s + 94 0.079969 6 Li s 112 -0.042631 6 Li dxx + 117 -0.042036 6 Li dzz 115 -0.036167 6 Li dyy + 102 -0.031902 6 Li s 33 0.026492 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.751122D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587376 1 Li s 2 0.433245 1 Li s + 6 0.098197 1 Li s 14 -0.048408 1 Li s + 24 -0.047592 1 Li dxx 29 -0.047594 1 Li dzz + 27 -0.040508 1 Li dyy 10 0.029110 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.410531D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247295 3 H s 148 0.247221 8 H s + 42 0.188156 3 H s 149 0.186753 8 H s + 40 0.181979 3 H s 147 0.181888 8 H s + 102 0.086013 6 Li s 98 0.047299 6 Li s + 33 -0.030810 2 H s 53 -0.030259 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.900091D-01 + MO Center= 4.7D-02, -1.4D+00, -4.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.321307 4 H s 32 0.314517 2 H s + 6 0.172213 1 Li s 51 0.170970 4 H s + 94 0.171091 6 Li s 31 0.164920 2 H s + 50 0.117394 4 H s 30 0.113456 2 H s + 65 0.096934 5 Li s 98 0.093378 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.631242D-01 + MO Center= -1.9D-02, -1.4D+00, 1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.355252 2 H s 52 -0.341994 4 H s + 31 0.189778 2 H s 51 -0.185348 4 H s + 65 -0.137183 5 Li s 123 0.137583 7 Li s + 30 0.126090 2 H s 50 -0.122926 4 H s + 61 0.057281 5 Li s 119 -0.056325 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.582582D-01 + MO Center= -4.5D-01, -7.3D-01, -1.4D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.501572 5 Li s 65 0.450422 5 Li s + 127 0.418478 7 Li s 123 0.378177 7 Li s + 102 -0.250009 6 Li s 53 -0.227378 4 H s + 68 -0.196163 5 Li pz 73 0.183990 5 Li s + 33 -0.181247 2 H s 124 -0.161327 7 Li px + + Vector 9 Occ=0.000000D+00 E=-1.551299D-01 + MO Center= -1.4D+00, -7.1D-01, -3.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.637394 7 Li s 73 0.612851 5 Li s + 127 -0.463616 7 Li s 123 -0.449752 7 Li s + 69 0.392808 5 Li s 65 0.378474 5 Li s + 33 0.257122 2 H s 15 -0.250493 1 Li px + 17 0.246025 1 Li pz 53 -0.226369 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.462868D-01 + MO Center= 1.8D+00, -1.3D+00, 1.7D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.757314 6 Li s 102 0.396892 6 Li s + 14 -0.373182 1 Li s 94 0.291887 6 Li s + 10 -0.248241 1 Li s 6 -0.179897 1 Li s + 95 0.140049 6 Li px 53 -0.138618 4 H s + 97 0.133700 6 Li pz 33 -0.132933 2 H s + + Vector 11 Occ=0.000000D+00 E=-1.269835D-01 + MO Center= -5.1D-01, -2.4D+00, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.812745 1 Li s 10 0.659452 1 Li s + 102 -0.346637 6 Li s 53 -0.227938 4 H s + 100 -0.227871 6 Li py 33 -0.225623 2 H s + 73 -0.198206 5 Li s 131 -0.187747 7 Li s + 98 0.163651 6 Li s 71 -0.154865 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.208483D-01 + MO Center= -6.8D-01, -7.3D-01, -7.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.770233 1 Li s 10 0.574243 1 Li s + 73 -0.374514 5 Li s 131 -0.365407 7 Li s + 100 0.217626 6 Li py 53 -0.215206 4 H s + 33 -0.209800 2 H s 70 -0.184245 5 Li px + 6 0.173747 1 Li s 130 -0.171965 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.086348D-01 + MO Center= 3.9D-02, -9.5D-01, 3.7D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.719282 7 Li s 73 -0.704577 5 Li s + 53 0.667860 4 H s 33 -0.643798 2 H s + 101 0.413430 6 Li pz 99 -0.404044 6 Li px + 17 -0.357219 1 Li pz 15 0.343368 1 Li px + 70 -0.240160 5 Li px 130 0.232382 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.029902D-01 + MO Center= -5.1D-01, -1.4D+00, -4.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.457500 5 Li py 129 -0.448612 7 Li py + 99 -0.191830 6 Li px 101 0.182498 6 Li pz + 70 -0.172800 5 Li px 130 0.169311 7 Li pz + 125 -0.161760 7 Li py 67 0.159006 5 Li py + 65 0.108486 5 Li s 103 -0.103597 6 Li px + + Vector 15 Occ=0.000000D+00 E=-9.217114D-02 + MO Center= 5.3D-01, -7.2D-01, 5.8D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.394873 6 Li s 14 -2.098313 1 Li s + 100 0.855654 6 Li py 43 -0.733934 3 H s + 150 0.647841 8 H s 12 -0.419915 1 Li py + 103 -0.384961 6 Li px 105 -0.367650 6 Li pz + 104 0.343727 6 Li py 15 -0.325082 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.810817D-02 + MO Center= 1.6D-02, -8.9D-01, 6.7D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.653829 6 Li s 33 -1.134263 2 H s + 53 -1.092542 4 H s 14 -0.914528 1 Li s + 69 0.537366 5 Li s 72 0.537462 5 Li pz + 127 0.530368 7 Li s 128 0.528984 7 Li px + 99 -0.435575 6 Li px 101 -0.394718 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.603546D-02 + MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.830854 5 Li s 131 -1.794419 7 Li s + 53 -1.323109 4 H s 33 1.291504 2 H s + 101 -0.847740 6 Li pz 99 0.809923 6 Li px + 70 -0.509898 5 Li px 17 0.493994 1 Li pz + 130 0.488369 7 Li pz 15 -0.479685 1 Li px + + Vector 18 Occ=0.000000D+00 E=-7.425746D-02 + MO Center= 5.1D-02, -8.6D-01, 5.7D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.740038 6 Li s 73 -2.601757 5 Li s + 131 -2.407282 7 Li s 14 1.522656 1 Li s + 150 0.819873 8 H s 12 -0.781769 1 Li py + 43 -0.757318 3 H s 76 -0.681745 5 Li pz + 132 -0.651588 7 Li px 103 -0.634253 6 Li px + + Vector 19 Occ=0.000000D+00 E=-6.867429D-02 + MO Center= -7.4D-01, -1.1D+00, -7.4D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.787788 1 Li s 102 -4.039374 6 Li s + 15 1.322221 1 Li px 17 1.267784 1 Li pz + 33 -0.976879 2 H s 131 -0.948005 7 Li s + 73 -0.934912 5 Li s 53 -0.900571 4 H s + 43 0.772794 3 H s 13 0.653829 1 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.747774D-02 + MO Center= 1.7D+00, 1.0D-01, 1.7D+00, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.816433 6 Li s 14 -6.726675 1 Li s + 103 -1.032640 6 Li px 105 -1.012356 6 Li pz + 150 1.013144 8 H s 10 -0.893435 1 Li s + 15 -0.895794 1 Li px 43 -0.855130 3 H s + 17 -0.726568 1 Li pz 98 -0.657495 6 Li s + + Vector 21 Occ=0.000000D+00 E=-6.257194D-02 + MO Center= -8.0D-02, 2.3D-01, -2.1D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.948122 6 Li s 73 -3.107478 5 Li s + 131 -2.855562 7 Li s 98 2.665425 6 Li s + 33 -1.697920 2 H s 53 -1.687857 4 H s + 43 -1.319437 3 H s 101 -0.929011 6 Li pz + 150 0.932386 8 H s 99 -0.910026 6 Li px + + Vector 22 Occ=0.000000D+00 E=-5.736209D-02 + MO Center= 6.1D-01, -3.5D-01, 5.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.043414 5 Li s 131 -4.906166 7 Li s + 105 1.711873 6 Li pz 103 -1.634672 6 Li px + 76 1.491044 5 Li pz 132 -1.474801 7 Li px + 101 1.289928 6 Li pz 99 -1.258085 6 Li px + 128 -0.859295 7 Li px 72 0.845364 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.340073D-02 + MO Center= -6.3D-01, -1.4D+00, -4.8D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.236937 6 Li s 131 -1.955440 7 Li s + 14 -1.729468 1 Li s 10 -1.415743 1 Li s + 73 -1.400135 5 Li s 103 -1.024758 6 Li px + 105 -0.902061 6 Li pz 69 0.461734 5 Li s + 104 0.416150 6 Li py 150 0.416267 8 H s + + Vector 24 Occ=0.000000D+00 E=-5.118137D-02 + MO Center= 1.7D+00, -5.6D-01, 1.5D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.319634 6 Li s 14 -12.616847 1 Li s + 98 3.391344 6 Li s 10 -2.984357 1 Li s + 103 -2.947194 6 Li px 105 -2.823968 6 Li pz + 15 -2.207762 1 Li px 17 -1.944398 1 Li pz + 150 1.692072 8 H s 43 -1.678489 3 H s + + Vector 25 Occ=0.000000D+00 E=-4.857991D-02 + MO Center= -1.5D+00, -1.7D-01, -1.4D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.337875 5 Li s 131 -3.163821 7 Li s + 76 1.375531 5 Li pz 132 -1.299198 7 Li px + 127 -1.215921 7 Li s 69 1.208219 5 Li s + 72 0.924098 5 Li pz 103 -0.924807 6 Li px + 128 -0.919543 7 Li px 105 0.832333 6 Li pz + + Vector 26 Occ=0.000000D+00 E=-4.727177D-02 + MO Center= -1.8D+00, -2.0D+00, -2.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.120025 1 Li s 73 -3.285032 5 Li s + 10 3.032546 1 Li s 102 -2.625203 6 Li s + 131 -2.636590 7 Li s 74 1.182196 5 Li px + 16 1.124786 1 Li py 134 1.054276 7 Li pz + 33 -0.987380 2 H s 53 -0.923431 4 H s + + Vector 27 Occ=0.000000D+00 E=-4.455729D-02 + MO Center= -6.2D-01, -2.2D+00, -4.7D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.384220 5 Li s 131 -6.133216 7 Li s + 105 1.703718 6 Li pz 103 -1.470853 6 Li px + 17 1.296107 1 Li pz 15 -1.113796 1 Li px + 75 -1.111299 5 Li py 133 1.051241 7 Li py + 69 1.035606 5 Li s 127 -1.036471 7 Li s + + Vector 28 Occ=0.000000D+00 E=-4.236703D-02 + MO Center= 3.0D-01, -1.1D+00, 4.1D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.601841 5 Li s 131 -5.594820 7 Li s + 103 -2.087403 6 Li px 105 1.990491 6 Li pz + 76 1.625543 5 Li pz 132 -1.624577 7 Li px + 134 0.948192 7 Li pz 74 -0.913783 5 Li px + 133 -0.579457 7 Li py 75 0.572512 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.615562D-02 + MO Center= -1.1D+00, -1.9D+00, -1.0D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.478551 6 Li s 73 -9.257149 5 Li s + 131 -8.947356 7 Li s 14 5.788916 1 Li s + 16 2.953555 1 Li py 98 2.478519 6 Li s + 76 -2.319451 5 Li pz 132 -2.210162 7 Li px + 105 -1.620577 6 Li pz 103 -1.534153 6 Li px + + Vector 30 Occ=0.000000D+00 E=-3.565096D-02 + MO Center= 5.0D-01, -3.5D-01, 6.2D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.760881 1 Li s 102 -12.080120 6 Li s + 73 -10.788267 5 Li s 131 -7.823019 7 Li s + 10 3.719810 1 Li s 15 3.509252 1 Li px + 16 2.672486 1 Li py 103 2.597688 6 Li px + 105 2.469176 6 Li pz 17 2.196064 1 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.215507D-02 + MO Center= -3.1D-01, -1.5D+00, -4.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.434028 1 Li s 73 -13.291597 5 Li s + 131 -9.422446 7 Li s 102 -6.239498 6 Li s + 15 4.758637 1 Li px 10 4.325821 1 Li s + 98 -3.484517 6 Li s 76 -3.350576 5 Li pz + 17 2.984863 1 Li pz 132 -2.892402 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.024741D-02 + MO Center= -1.8D+00, -1.6D+00, -1.4D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.974843 1 Li s 131 -5.485512 7 Li s + 73 -2.865060 5 Li s 132 -2.532763 7 Li px + 17 2.489166 1 Li pz 76 -2.145319 5 Li pz + 102 1.631796 6 Li s 16 1.591692 1 Li py + 69 1.423734 5 Li s 15 1.390548 1 Li px + + Vector 33 Occ=0.000000D+00 E=-2.600579D-02 + MO Center= -1.8D-01, -7.9D-01, -1.2D+00, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 57.576820 5 Li s 131 -53.515676 7 Li s + 15 -25.122624 1 Li px 17 23.752444 1 Li pz + 74 -10.618178 5 Li px 134 9.552340 7 Li pz + 14 -8.963123 1 Li s 76 7.294903 5 Li pz + 132 -6.609666 7 Li px 102 4.814563 6 Li s + + Vector 34 Occ=0.000000D+00 E=-2.520222D-02 + MO Center= -2.3D-01, -1.9D+00, 2.5D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.654017 5 Li s 131 -24.577043 7 Li s + 15 -9.613150 1 Li px 14 -9.184118 1 Li s + 17 8.180514 1 Li pz 103 -6.216709 6 Li px + 102 5.013745 6 Li s 76 4.692364 5 Li pz + 105 4.561268 6 Li pz 132 -4.260129 7 Li px + + Vector 35 Occ=0.000000D+00 E=-2.451548D-02 + MO Center= -2.0D-01, -4.9D-01, 8.7D-01, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.107903 1 Li s 131 -19.196710 7 Li s + 73 -7.888834 5 Li s 98 4.926767 6 Li s + 134 4.231038 7 Li pz 132 -3.691406 7 Li px + 33 -3.236609 2 H s 74 2.935752 5 Li px + 53 -2.791985 4 H s 10 -2.290173 1 Li s + + Vector 36 Occ=0.000000D+00 E=-2.398444D-02 + MO Center= -8.8D-01, -4.3D-01, -1.7D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.889818 1 Li s 102 -45.640403 6 Li s + 17 9.057707 1 Li pz 105 8.310891 6 Li pz + 131 -7.455494 7 Li s 73 6.873520 5 Li s + 103 6.399186 6 Li px 15 4.626892 1 Li px + 16 2.649111 1 Li py 98 -2.518634 6 Li s + + Vector 37 Occ=0.000000D+00 E=-2.218755D-02 + MO Center= -1.5D+00, -1.7D+00, -1.4D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.607480 5 Li s 131 -28.609440 7 Li s + 17 18.725401 1 Li pz 15 -16.890457 1 Li px + 74 -6.220691 5 Li px 134 6.207378 7 Li pz + 102 -5.662757 6 Li s 14 4.644053 1 Li s + 103 3.338045 6 Li px 53 -2.820074 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.080086D-02 + MO Center= 1.1D+00, -1.0D+00, 1.2D+00, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.914539 7 Li s 14 19.937711 1 Li s + 102 16.929881 6 Li s 73 -15.028556 5 Li s + 98 -6.924857 6 Li s 10 4.844966 1 Li s + 134 4.851609 7 Li pz 103 -4.048967 6 Li px + 105 -4.033819 6 Li pz 74 3.721654 5 Li px + + Vector 39 Occ=0.000000D+00 E=-1.690499D-02 + MO Center= -6.2D-01, 3.2D-02, -7.9D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.807278 1 Li s 131 -20.922757 7 Li s + 73 -18.452360 5 Li s 102 10.438898 6 Li s + 134 4.502029 7 Li pz 10 -4.337842 1 Li s + 132 -4.173617 7 Li px 16 4.151982 1 Li py + 74 4.077606 5 Li px 76 -4.033449 5 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.218190D-02 + MO Center= -2.6D-01, -1.2D-01, -1.3D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.547266 5 Li s 131 -12.574637 7 Li s + 69 -6.219632 5 Li s 127 6.113800 7 Li s + 15 -5.503293 1 Li px 17 5.514526 1 Li pz + 11 4.630140 1 Li px 13 -4.629263 1 Li pz + 134 3.209931 7 Li pz 74 -3.105510 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.128883D-02 + MO Center= -7.4D-01, -3.5D-01, -8.2D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.136701 1 Li s 131 -9.906841 7 Li s + 73 -8.745412 5 Li s 10 -5.632996 1 Li s + 98 4.176949 6 Li s 102 3.939375 6 Li s + 17 2.713886 1 Li pz 15 2.186519 1 Li px + 132 -2.110959 7 Li px 13 -2.087523 1 Li pz + + Vector 42 Occ=0.000000D+00 E=-2.690234D-03 + MO Center= -1.8D-01, -1.9D+00, -3.1D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.505345 1 Li s 102 -4.579106 6 Li s + 16 -0.958873 1 Li py 105 0.918751 6 Li pz + 103 0.910614 6 Li px 100 0.843850 6 Li py + 53 0.815487 4 H s 12 0.770081 1 Li py + 17 0.769066 1 Li pz 96 -0.726753 6 Li py + + Vector 43 Occ=0.000000D+00 E= 4.225329D-03 + MO Center= 1.2D+00, 2.1D-02, 9.7D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -26.419980 6 Li s 14 26.197345 1 Li s + 103 4.708936 6 Li px 105 4.495938 6 Li pz + 69 3.797492 5 Li s 53 -3.111932 4 H s + 15 3.091143 1 Li px 127 3.089275 7 Li s + 98 2.859410 6 Li s 33 -2.518932 2 H s + + Vector 44 Occ=0.000000D+00 E= 9.061262D-03 + MO Center= -9.2D-01, -5.8D-01, -1.2D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.479427 6 Li s 14 -7.515373 1 Li s + 73 -5.690309 5 Li s 17 -4.429720 1 Li pz + 131 4.000486 7 Li s 10 2.776261 1 Li s + 98 2.408422 6 Li s 53 -2.022494 4 H s + 127 -2.029203 7 Li s 128 -2.014265 7 Li px + + Vector 45 Occ=0.000000D+00 E= 9.926222D-03 + MO Center= -1.3D+00, -2.8D+00, -7.5D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.795121 5 Li s 131 -10.355687 7 Li s + 33 -3.938218 2 H s 69 -3.820840 5 Li s + 127 3.832532 7 Li s 53 3.545668 4 H s + 17 2.502052 1 Li pz 105 2.356083 6 Li pz + 15 -2.261127 1 Li px 102 -1.943545 6 Li s + + Vector 46 Occ=0.000000D+00 E= 1.050024D-02 + MO Center= -5.3D-01, -2.7D+00, -6.5D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.063184 5 Li s 131 -27.002832 7 Li s + 15 -15.102940 1 Li px 17 14.538596 1 Li pz + 33 -4.843462 2 H s 74 -4.826400 5 Li px + 53 4.752620 4 H s 134 4.755143 7 Li pz + 69 -3.641501 5 Li s 127 3.361504 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.486097D-02 + MO Center= -9.1D-01, -5.8D-02, -6.6D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.106814 5 Li s 131 -17.753780 7 Li s + 17 6.621864 1 Li pz 15 -6.482030 1 Li px + 134 3.057138 7 Li pz 74 -3.008701 5 Li px + 33 -2.771018 2 H s 53 2.747345 4 H s + 76 2.619159 5 Li pz 69 -2.583143 5 Li s + + Vector 48 Occ=0.000000D+00 E= 1.835417D-02 + MO Center= 5.8D-01, -1.3D+00, 6.0D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.305995 1 Li s 131 -21.250923 7 Li s + 102 20.509717 6 Li s 73 -20.240665 5 Li s + 98 -5.947456 6 Li s 132 -5.055209 7 Li px + 76 -5.001507 5 Li pz 134 2.889089 7 Li pz + 103 -2.655126 6 Li px 105 -2.653551 6 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.299269D-02 + MO Center= -8.3D-01, -9.4D-01, -7.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 45.073649 1 Li s 102 -35.969805 6 Li s + 98 7.196289 6 Li s 17 6.525388 1 Li pz + 103 6.258537 6 Li px 15 6.164740 1 Li px + 10 -6.051643 1 Li s 105 5.917077 6 Li pz + 131 -4.298364 7 Li s 73 -4.008967 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.711991D-02 + MO Center= -2.8D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.815894 6 Li s 131 -5.309846 7 Li s + 73 -4.635873 5 Li s 14 3.159886 1 Li s + 98 1.906967 6 Li s 100 1.746811 6 Li py + 129 -1.281594 7 Li py 71 -1.262207 5 Li py + 133 1.257737 7 Li py 128 -1.245767 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.014408D-02 + MO Center= -3.1D-01, -1.0D+00, -1.5D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.415704 7 Li s 73 7.105843 5 Li s + 105 3.168898 6 Li pz 103 -2.970377 6 Li px + 69 -2.611778 5 Li s 127 2.528185 7 Li s + 132 -2.467588 7 Li px 76 2.409738 5 Li pz + 101 -2.062157 6 Li pz 99 1.971642 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.262215D-02 + MO Center= -3.5D-01, -1.5D+00, -1.0D+00, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.088862 5 Li s 131 -37.675162 7 Li s + 15 -16.753699 1 Li px 17 16.756232 1 Li pz + 53 -6.574256 4 H s 74 -6.499187 5 Li px + 134 6.021789 7 Li pz 33 5.232353 2 H s + 76 4.705573 5 Li pz 132 -4.341972 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.571728D-02 + MO Center= -8.5D-01, -2.4D+00, -2.4D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.802629 1 Li s 131 -14.596810 7 Li s + 102 -8.576747 6 Li s 33 4.550389 2 H s + 73 -4.391075 5 Li s 17 4.028278 1 Li pz + 98 -3.208800 6 Li s 134 3.042038 7 Li pz + 53 2.885886 4 H s 10 -2.032162 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.960494D-02 + MO Center= -1.3D+00, -1.0D+00, -1.1D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.347904 1 Li s 131 -14.729524 7 Li s + 73 -13.939932 5 Li s 10 -9.126562 1 Li s + 127 5.009117 7 Li s 69 4.758483 5 Li s + 33 -4.037068 2 H s 53 -3.560516 4 H s + 134 3.470343 7 Li pz 74 3.282157 5 Li px + + Vector 55 Occ=0.000000D+00 E= 5.308935D-02 + MO Center= -2.7D-01, -1.5D+00, -2.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.946894 6 Li s 33 -7.807502 2 H s + 53 -7.445695 4 H s 131 4.260565 7 Li s + 14 -4.212361 1 Li s 102 -4.208972 6 Li s + 73 3.628241 5 Li s 99 -2.435101 6 Li px + 101 -2.386183 6 Li pz 10 -2.361619 1 Li s + + Vector 56 Occ=0.000000D+00 E= 6.324078D-02 + MO Center= -9.2D-03, -9.5D-01, -1.4D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.711003 2 H s 53 -5.281736 4 H s + 69 4.620723 5 Li s 127 -4.343940 7 Li s + 73 -2.498226 5 Li s 72 1.799492 5 Li pz + 128 -1.701343 7 Li px 131 1.507955 7 Li s + 70 -1.398602 5 Li px 32 -1.310152 2 H s + + Vector 57 Occ=0.000000D+00 E= 7.381419D-02 + MO Center= -5.5D-01, -1.1D+00, -6.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.142272 4 H s 33 7.044129 2 H s + 10 -6.385274 1 Li s 14 4.067280 1 Li s + 11 -2.247749 1 Li px 13 -2.048549 1 Li pz + 94 -1.771852 6 Li s 73 -1.623420 5 Li s + 131 -1.567139 7 Li s 69 -1.521754 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.222356D-02 + MO Center= 1.9D-01, 1.4D+00, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.486615 6 Li s 73 -5.745346 5 Li s + 53 4.821732 4 H s 33 4.632630 2 H s + 14 -4.459968 1 Li s 131 -3.440118 7 Li s + 150 -3.448770 8 H s 43 3.063439 3 H s + 127 -3.042830 7 Li s 103 -2.626914 6 Li px + + Vector 59 Occ=0.000000D+00 E= 8.497583D-02 + MO Center= -5.8D-01, -1.4D+00, -5.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.684667 7 Li s 73 -7.341539 5 Li s + 69 5.530618 5 Li s 127 -4.991298 7 Li s + 13 4.524366 1 Li pz 11 -4.071114 1 Li px + 15 4.057465 1 Li px 17 -3.906804 1 Li pz + 70 -2.104981 5 Li px 130 2.056510 7 Li pz + + Vector 60 Occ=0.000000D+00 E= 9.240617D-02 + MO Center= 2.1D-01, 1.2D+00, 1.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.102353 1 Li s 102 -9.652492 6 Li s + 98 -4.151328 6 Li s 10 3.381700 1 Li s + 43 -3.366335 3 H s 150 3.320172 8 H s + 42 1.781738 3 H s 149 -1.759822 8 H s + 17 1.609355 1 Li pz 99 1.563959 6 Li px + + Vector 61 Occ=0.000000D+00 E= 9.964738D-02 + MO Center= -4.3D-01, -1.1D+00, -3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.952102 2 H s 53 -3.771325 4 H s + 69 1.265063 5 Li s 127 -1.170527 7 Li s + 73 -0.971415 5 Li s 131 0.706787 7 Li s + 52 0.581659 4 H s 142 0.583798 7 Li dxy + 87 -0.573213 5 Li dyz 72 0.564934 5 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.181611D-01 + MO Center= -7.7D-01, -1.3D+00, -7.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.288656 7 Li s 69 4.257255 5 Li s + 33 3.931006 2 H s 73 -3.547316 5 Li s + 53 -3.314906 4 H s 131 3.324192 7 Li s + 11 -2.743866 1 Li px 13 2.646846 1 Li pz + 15 1.570593 1 Li px 17 -1.558570 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.243538D-01 + MO Center= -4.4D-02, -1.4D+00, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.189915 1 Li s 33 -3.987341 2 H s + 53 -3.724262 4 H s 94 1.487496 6 Li s + 13 1.433060 1 Li pz 14 -1.147468 1 Li s + 102 -1.120874 6 Li s 131 1.119950 7 Li s + 95 -1.100019 6 Li px 11 1.040136 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.323260D-01 + MO Center= -3.1D-02, -1.2D+00, -5.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.709488 2 H s 53 -4.723954 4 H s + 11 1.847484 1 Li px 13 -1.724477 1 Li pz + 69 -0.993142 5 Li s 127 0.877962 7 Li s + 65 0.859262 5 Li s 97 -0.858172 6 Li pz + 123 -0.820993 7 Li s 86 0.805653 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 1.339479D-01 + MO Center= -8.1D-01, -1.2D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.176612 4 H s 33 1.561024 2 H s + 98 -1.296386 6 Li s 127 -1.067632 7 Li s + 69 -0.890785 5 Li s 102 -0.762374 6 Li s + 14 0.708896 1 Li s 144 0.697883 7 Li dyy + 7 -0.629353 1 Li px 9 -0.623699 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.464332D-01 + MO Center= -7.1D-01, -1.0D+00, -6.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.327302 4 H s 33 3.107036 2 H s + 98 -2.959850 6 Li s 10 1.595120 1 Li s + 84 1.148806 5 Li dxy 145 1.149643 7 Li dyz + 69 -1.021263 5 Li s 127 -0.934956 7 Li s + 94 -0.870834 6 Li s 102 -0.764762 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.694885D-01 + MO Center= -3.9D-01, -1.0D+00, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.051297 6 Li s 14 -2.852831 1 Li s + 10 2.110705 1 Li s 98 -2.044397 6 Li s + 142 -0.903966 7 Li dxy 87 -0.855816 5 Li dyz + 53 0.829646 4 H s 103 -0.763300 6 Li px + 33 0.755103 2 H s 105 -0.756906 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.772952D-01 + MO Center= 1.7D-01, -1.3D+00, 9.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.369535 2 H s 53 -1.318631 4 H s + 52 -1.079191 4 H s 87 -1.048247 5 Li dyz + 32 1.023718 2 H s 116 -0.990702 6 Li dyz + 142 0.973095 7 Li dxy 113 0.951467 6 Li dxy + 73 -0.910911 5 Li s 131 0.794084 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.029917D-01 + MO Center= -9.9D-02, -1.2D+00, -8.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.620805 7 Li s 69 2.546462 5 Li s + 10 -2.107140 1 Li s 98 -1.817480 6 Li s + 128 1.084526 7 Li px 72 1.072775 5 Li pz + 85 -1.011387 5 Li dxz 143 -1.012742 7 Li dxz + 101 0.947532 6 Li pz 114 -0.946427 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.211014D-01 + MO Center= -3.4D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.296643 2 H s 53 5.243242 4 H s + 14 -3.933276 1 Li s 127 -2.410160 7 Li s + 69 -2.360647 5 Li s 98 -1.980661 6 Li s + 73 1.892631 5 Li s 6 -1.594928 1 Li s + 131 1.543984 7 Li s 94 -1.168252 6 Li s + + Vector 71 Occ=0.000000D+00 E= 2.228915D-01 + MO Center= 4.2D-01, -1.5D+00, 2.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 9.361656 6 Li s 53 -9.040354 4 H s + 33 -8.271926 2 H s 14 -3.740886 1 Li s + 131 3.007690 7 Li s 94 2.676662 6 Li s + 102 -2.238347 6 Li s 73 2.155145 5 Li s + 6 2.025840 1 Li s 52 -2.020440 4 H s + + Vector 72 Occ=0.000000D+00 E= 2.305906D-01 + MO Center= -5.2D-01, -1.5D+00, -3.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.886555 5 Li s 33 4.553696 2 H s + 131 4.509596 7 Li s 53 -3.111542 4 H s + 17 -2.781949 1 Li pz 15 2.726965 1 Li px + 9 -1.423469 1 Li pz 32 1.336218 2 H s + 7 1.291715 1 Li px 95 1.162946 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.410200D-01 + MO Center= -2.0D-01, -1.2D+00, -8.6D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.977921 2 H s 53 -4.319868 4 H s + 127 -3.217759 7 Li s 69 3.154724 5 Li s + 32 2.240072 2 H s 52 -2.051274 4 H s + 73 -1.930752 5 Li s 131 1.560044 7 Li s + 124 -1.479030 7 Li px 95 1.397672 6 Li px + + Vector 74 Occ=0.000000D+00 E= 2.580953D-01 + MO Center= -2.9D-01, -1.4D+00, -2.9D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.720896 1 Li s 102 -3.697171 6 Li s + 25 1.506033 1 Li dxy 28 1.476293 1 Li dyz + 113 1.373169 6 Li dxy 116 1.352487 6 Li dyz + 33 -1.117930 2 H s 53 -1.023154 4 H s + 52 0.877670 4 H s 8 0.805837 1 Li py + + Vector 75 Occ=0.000000D+00 E= 2.597562D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.037692 2 H s 52 -1.989696 4 H s + 24 1.395378 1 Li dxx 29 -1.387819 1 Li dzz + 33 1.368295 2 H s 53 -1.238841 4 H s + 95 0.785933 6 Li px 68 0.757426 5 Li pz + 124 -0.745894 7 Li px 28 0.740289 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.762025D-01 + MO Center= 4.4D-01, -1.2D+00, 1.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.375682 6 Li s 94 -5.519843 6 Li s + 14 -5.188969 1 Li s 52 4.247572 4 H s + 53 4.060281 4 H s 97 3.884558 6 Li pz + 95 3.843553 6 Li px 32 3.778794 2 H s + 33 3.585893 2 H s 65 -2.921594 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.919870D-01 + MO Center= -3.3D-02, -1.3D+00, -6.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.638571 1 Li s 102 -10.267935 6 Li s + 53 5.723153 4 H s 10 -5.057687 1 Li s + 131 -4.596087 7 Li s 52 4.501571 4 H s + 95 -4.163006 6 Li px 6 -3.956749 1 Li s + 7 -3.634625 1 Li px 9 -3.470294 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.950676D-01 + MO Center= -7.9D-01, -1.5D+00, -1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.151661 1 Li s 33 7.933673 2 H s + 73 -6.543777 5 Li s 32 6.110845 2 H s + 102 -4.853585 6 Li s 53 -4.543495 4 H s + 97 -4.040795 6 Li pz 52 -3.770896 4 H s + 131 3.543619 7 Li s 124 -3.426460 7 Li px + + Vector 79 Occ=0.000000D+00 E= 3.175141D-01 + MO Center= -7.4D-01, -1.1D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.328987 5 Li s 131 -5.204443 7 Li s + 17 2.382262 1 Li pz 15 -2.348666 1 Li px + 127 2.182769 7 Li s 69 -2.167564 5 Li s + 9 -1.453900 1 Li pz 7 1.424399 1 Li px + 13 -1.364219 1 Li pz 11 1.331548 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.334828D-01 + MO Center= -7.6D-01, -7.5D-01, -5.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.999582 1 Li s 131 -7.176473 7 Li s + 73 -6.765459 5 Li s 10 -3.503121 1 Li s + 123 2.850190 7 Li s 65 2.628655 5 Li s + 102 2.609922 6 Li s 127 1.994781 7 Li s + 26 1.876868 1 Li dxz 69 1.668597 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.424256D-01 + MO Center= 1.9D-01, 2.0D+00, 2.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.139723 6 Li s 14 -4.244011 1 Li s + 33 3.052797 2 H s 98 -2.875324 6 Li s + 53 2.797623 4 H s 95 1.750919 6 Li px + 97 1.610042 6 Li pz 94 -1.519634 6 Li s + 42 1.310658 3 H s 103 -1.270084 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.558294D-01 + MO Center= -1.5D-01, -8.9D-01, -1.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.635369 1 Li s 10 -3.282555 1 Li s + 73 -2.949762 5 Li s 131 -2.811320 7 Li s + 33 -2.287381 2 H s 6 -2.225455 1 Li s + 53 -2.234830 4 H s 69 1.708989 5 Li s + 127 1.633290 7 Li s 102 1.539816 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.598345D-01 + MO Center= -3.4D-01, -8.4D-01, -2.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.446158 5 Li s 131 -12.497479 7 Li s + 17 4.909304 1 Li pz 15 -4.801324 1 Li px + 33 4.798427 2 H s 53 -4.682984 4 H s + 32 2.509243 2 H s 52 -2.467675 4 H s + 123 2.179682 7 Li s 65 -2.115639 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.675009D-01 + MO Center= -6.8D-01, -3.5D-01, -9.4D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.516626 1 Li s 102 -4.346140 6 Li s + 33 -2.887563 2 H s 53 -2.666742 4 H s + 73 -1.216623 5 Li s 69 1.115823 5 Li s + 131 -1.111636 7 Li s 112 1.104213 6 Li dxx + 98 1.061199 6 Li s 117 1.039437 6 Li dzz + + Vector 85 Occ=0.000000D+00 E= 3.686951D-01 + MO Center= -4.0D-01, -1.1D+00, -9.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.238550 5 Li py 125 -1.083144 7 Li py + 63 -0.917579 5 Li py 71 -0.872736 5 Li py + 121 0.793163 7 Li py 129 0.780498 7 Li py + 73 0.741275 5 Li s 131 -0.702614 7 Li s + 127 -0.639479 7 Li s 11 -0.571615 1 Li px + + Vector 86 Occ=0.000000D+00 E= 3.747691D-01 + MO Center= -5.3D-01, -9.2D-01, -5.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.453276 1 Li s 73 -2.790830 5 Li s + 131 -2.591291 7 Li s 98 -2.531015 6 Li s + 94 -2.201824 6 Li s 53 1.791804 4 H s + 33 1.773867 2 H s 10 1.422985 1 Li s + 66 -0.985111 5 Li px 126 -0.986915 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.856219D-01 + MO Center= -7.2D-01, -1.1D+00, 1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.864331 6 Li s 131 -3.178529 7 Li s + 73 -3.006732 5 Li s 53 -2.608567 4 H s + 94 -2.393823 6 Li s 117 2.014730 6 Li dzz + 115 1.901118 6 Li dyy 112 1.798815 6 Li dxx + 33 -1.652124 2 H s 14 1.600490 1 Li s + + Vector 88 Occ=0.000000D+00 E= 3.868478D-01 + MO Center= 5.5D-01, -1.2D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.818132 2 H s 53 -2.178255 4 H s + 102 -1.317206 6 Li s 13 -1.010894 1 Li pz + 112 -0.926277 6 Li dxx 73 0.921161 5 Li s + 101 -0.726237 6 Li pz 66 -0.697165 5 Li px + 88 0.675449 5 Li dzz 51 -0.644428 4 H s + + Vector 89 Occ=0.000000D+00 E= 3.907866D-01 + MO Center= 6.3D-01, -1.2D+00, 6.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.751492 6 Li s 96 -1.448279 6 Li py + 14 -1.220573 1 Li s 92 1.103848 6 Li py + 100 1.081261 6 Li py 33 0.924969 2 H s + 65 0.851710 5 Li s 98 -0.791234 6 Li s + 123 0.794891 7 Li s 8 0.667592 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.129127D-01 + MO Center= -4.8D-01, -1.2D+00, -6.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.549572 4 H s 53 2.410010 4 H s + 97 2.170981 6 Li pz 32 -1.846270 2 H s + 73 1.848079 5 Li s 95 -1.752641 6 Li px + 33 -1.718517 2 H s 66 1.445596 5 Li px + 131 -1.389667 7 Li s 126 -1.288863 7 Li pz + + Vector 91 Occ=0.000000D+00 E= 4.134791D-01 + MO Center= -8.4D-01, -1.4D+00, -7.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.855048 2 H s 32 1.816648 2 H s + 8 1.388975 1 Li py 95 1.286246 6 Li px + 131 1.227606 7 Li s 12 -1.051039 1 Li py + 4 -1.020601 1 Li py 97 -0.999705 6 Li pz + 126 0.865228 7 Li pz 14 -0.842213 1 Li s + + Vector 92 Occ=0.000000D+00 E= 4.218571D-01 + MO Center= -1.2D-01, -1.5D+00, -7.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.185698 6 Li px 33 3.126165 2 H s + 26 2.913489 1 Li dxz 97 2.764054 6 Li pz + 53 2.533635 4 H s 114 -2.546105 6 Li dxz + 7 2.426258 1 Li px 9 2.359949 1 Li pz + 112 -2.223332 6 Li dxx 117 -1.995278 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.534540D-01 + MO Center= -5.8D-01, -1.3D+00, -7.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.611356 2 H s 53 5.189844 4 H s + 26 -4.455649 1 Li dxz 98 -3.509645 6 Li s + 32 3.280959 2 H s 68 -3.176424 5 Li pz + 52 3.049770 4 H s 124 -3.006786 7 Li px + 88 -2.597911 5 Li dzz 83 -2.452316 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.625471D-01 + MO Center= 6.7D-01, 4.1D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.416668 5 Li s 131 -2.370978 7 Li s + 15 -0.774073 1 Li px 17 0.770342 1 Li pz + 154 -0.409492 8 H px 47 -0.405925 3 H px + 156 0.405267 8 H pz 49 0.401578 3 H pz + 76 0.396565 5 Li pz 132 -0.386588 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.696561D-01 + MO Center= -7.5D-01, -1.5D+00, -7.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.991784 4 H s 32 4.777086 2 H s + 9 -4.147523 1 Li pz 7 4.120144 1 Li px + 73 -4.036339 5 Li s 131 4.047987 7 Li s + 11 -2.504546 1 Li px 13 2.511741 1 Li pz + 17 -2.412274 1 Li pz 15 2.389004 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.783323D-01 + MO Center= -4.8D-01, -6.3D-01, -5.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -3.983020 2 H s 98 3.973255 6 Li s + 52 -3.887815 4 H s 29 3.782627 1 Li dzz + 24 3.763540 1 Li dxx 33 -3.437307 2 H s + 53 -3.082787 4 H s 9 3.015242 1 Li pz + 7 2.926724 1 Li px 6 -2.152754 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.965890D-01 + MO Center= 4.1D-01, 2.9D+00, 4.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.837008 6 Li s 102 -2.488382 6 Li s + 33 -2.379275 2 H s 53 -2.369317 4 H s + 24 -2.004980 1 Li dxx 29 -1.997005 1 Li dzz + 95 -1.727624 6 Li px 97 -1.665881 6 Li pz + 7 -1.585803 1 Li px 9 -1.518419 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.079682D-01 + MO Center= -5.7D-01, -1.2D+00, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.122611 7 Li s 7 -2.661114 1 Li px + 141 -2.392116 7 Li dxx 9 2.364457 1 Li pz + 95 -2.318339 6 Li px 146 -2.159894 7 Li dzz + 65 -2.148883 5 Li s 124 -2.135515 7 Li px + 126 1.893878 7 Li pz 88 1.856818 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 5.123446D-01 + MO Center= 5.8D-01, -1.3D+00, -8.7D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.985109 4 H s 97 3.712211 6 Li pz + 117 -3.683373 6 Li dzz 32 3.500203 2 H s + 112 -3.184729 6 Li dxx 95 2.937732 6 Li px + 65 -2.701863 5 Li s 26 2.074992 1 Li dxz + 6 1.814813 1 Li s 94 1.657545 6 Li s + + Vector 100 Occ=0.000000D+00 E= 5.329165D-01 + MO Center= 6.6D-01, 4.2D+00, 6.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.221227 6 Li s 14 -5.484973 1 Li s + 149 3.818945 8 H s 42 -3.751923 3 H s + 150 -3.284485 8 H s 43 3.133646 3 H s + 73 -1.410655 5 Li s 103 -1.247583 6 Li px + 105 -1.236780 6 Li pz 131 -1.219853 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.723449D-01 + MO Center= 2.0D-01, -1.6D+00, -2.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.255094 4 H s 32 -5.548379 2 H s + 65 -2.091969 5 Li s 97 1.928287 6 Li pz + 95 -1.903828 6 Li px 123 1.870675 7 Li s + 68 -1.857580 5 Li pz 124 1.529473 7 Li px + 51 -1.379192 4 H s 69 1.382794 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.840641D-01 + MO Center= -2.5D-01, -1.6D+00, 2.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.562364 2 H s 94 -4.105449 6 Li s + 52 3.973595 4 H s 6 -3.135237 1 Li s + 98 2.725377 6 Li s 102 -2.669759 6 Li s + 33 -2.378534 2 H s 53 -2.330432 4 H s + 24 2.204955 1 Li dxx 29 2.195324 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.877878D-01 + MO Center= -3.3D-02, -1.3D+00, 1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.898568 2 H s 52 -2.682167 4 H s + 73 2.112629 5 Li s 131 -2.034227 7 Li s + 123 -1.252353 7 Li s 69 -1.210121 5 Li s + 65 1.176933 5 Li s 127 1.094522 7 Li s + 15 -0.942132 1 Li px 17 0.941854 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.162934D-01 + MO Center= 1.2D-01, -1.3D+00, -5.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.824868 4 H s 94 -2.677967 6 Li s + 32 2.370139 2 H s 14 -1.898033 1 Li s + 65 -1.216756 5 Li s 68 -1.157131 5 Li pz + 97 1.162141 6 Li pz 124 -1.109382 7 Li px + 123 -1.085313 7 Li s 95 1.027171 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.688918D-01 + MO Center= -2.9D-01, -1.5D+00, -4.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.556651 2 H s 52 -3.352170 4 H s + 7 1.983345 1 Li px 9 -1.862457 1 Li pz + 24 1.504334 1 Li dxx 29 -1.342518 1 Li dzz + 95 1.238722 6 Li px 97 -1.030134 6 Li pz + 33 0.889691 2 H s 57 0.887275 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.985324D-01 + MO Center= 4.4D-02, -1.3D+00, 2.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.195598 5 Li s 123 -1.013483 7 Li s + 117 -0.860742 6 Li dzz 37 -0.810762 2 H px + 112 0.788203 6 Li dxx 59 0.732029 4 H pz + 95 -0.717509 6 Li px 127 -0.717478 7 Li s + 69 0.604887 5 Li s 86 -0.574988 5 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.198674D-01 + MO Center= -1.3D-01, -1.2D+00, -2.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.293179 1 Li s 32 -2.223427 2 H s + 52 -2.163066 4 H s 53 1.992569 4 H s + 102 1.837802 6 Li s 33 1.828515 2 H s + 98 -1.769854 6 Li s 14 -1.228398 1 Li s + 9 1.213872 1 Li pz 7 1.060354 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.257976D-01 + MO Center= 6.7D-01, 4.1D+00, 6.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.691344 6 Li s 98 -1.071520 6 Li s + 73 -0.760657 5 Li s 148 -0.747218 8 H s + 41 -0.728705 3 H s 131 -0.727637 7 Li s + 49 0.651669 3 H pz 47 0.646723 3 H px + 156 -0.642200 8 H pz 154 -0.637259 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.481594D-01 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851405 3 H px 154 -0.849205 8 H px + 49 -0.842684 3 H pz 156 0.840413 8 H pz + 127 0.176512 7 Li s 69 -0.175148 5 Li s + 73 -0.087414 5 Li s 17 -0.073850 1 Li pz + 15 0.073124 1 Li px 131 0.071160 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.505719D-01 + MO Center= 6.8D-01, 4.2D+00, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.191376 8 H py 48 1.181950 3 H py + 98 -0.905330 6 Li s 10 0.538929 1 Li s + 14 -0.522328 1 Li s 33 0.431359 2 H s + 53 0.407633 4 H s 52 -0.292758 4 H s + 32 -0.288573 2 H s 9 0.244398 1 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.697143D-01 + MO Center= -9.8D-02, -1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.864314 5 Li s 123 1.526082 7 Li s + 33 -1.516044 2 H s 53 -1.393263 4 H s + 94 -1.154447 6 Li s 69 1.041333 5 Li s + 127 1.042897 7 Li s 115 0.944310 6 Li dyy + 6 -0.869884 1 Li s 83 -0.675461 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.072153D+00 + MO Center= -1.6D+00, -9.6D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.122155 7 Li dyz 32 -0.772424 2 H s + 136 0.765047 7 Li dxy 78 -0.728514 5 Li dxy + 33 -0.671969 2 H s 52 0.580885 4 H s + 81 -0.514393 5 Li dyz 145 -0.507645 7 Li dyz + 140 -0.439123 7 Li dzz 142 -0.395399 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.078691D+00 + MO Center= -2.5D+00, -9.7D-01, 1.1D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.871565 7 Li dxz 139 0.841872 7 Li dyz + 138 -0.772551 7 Li dyy 6 0.750102 1 Li s + 73 0.730552 5 Li s 140 0.567549 7 Li dzz + 14 -0.511636 1 Li s 98 0.464591 6 Li s + 145 -0.438721 7 Li dyz 11 -0.423837 1 Li px + + Vector 114 Occ=0.000000D+00 E= 1.080401D+00 + MO Center= 4.0D-02, -9.6D-01, -1.4D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.385393 1 Li s 78 -1.094765 5 Li dxy + 139 -1.013951 7 Li dyz 33 0.896709 2 H s + 53 0.847078 4 H s 102 -0.735392 6 Li s + 81 -0.684469 5 Li dyz 52 0.680495 4 H s + 98 -0.561138 6 Li s 84 0.526356 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081766D+00 + MO Center= 1.2D+00, -9.5D-01, -2.6D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.167894 5 Li dxy 79 0.940522 5 Li dxz + 131 0.894115 7 Li s 53 -0.731437 4 H s + 80 -0.642967 5 Li dyy 84 -0.585966 5 Li dxy + 14 -0.581507 1 Li s 6 0.577857 1 Li s + 13 -0.515264 1 Li pz 85 -0.482601 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.109892D+00 + MO Center= -1.7D+00, -1.0D+00, 7.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.917142 5 Li s 33 0.895720 2 H s + 136 -0.872069 7 Li dxy 135 -0.833138 7 Li dxx + 32 0.793539 2 H s 123 0.794123 7 Li s + 144 -0.682162 7 Li dyy 139 0.551252 7 Li dyz + 95 0.540681 6 Li px 86 0.510928 5 Li dyy + + Vector 117 Occ=0.000000D+00 E= 1.113790D+00 + MO Center= 4.7D-01, -1.0D+00, -1.7D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.446157 1 Li s 53 -1.345425 4 H s + 98 1.198984 6 Li s 81 1.030092 5 Li dyz + 52 -1.024502 4 H s 6 -1.002628 1 Li s + 10 -0.781696 1 Li s 82 0.727924 5 Li dzz + 87 -0.710191 5 Li dyz 123 0.702154 7 Li s + + Vector 118 Occ=0.000000D+00 E= 1.117468D+00 + MO Center= -1.3D-01, -1.2D+00, -3.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.104542 1 Li s 14 -3.136125 1 Li s + 123 -2.112353 7 Li s 10 1.958944 1 Li s + 65 -1.923392 5 Li s 98 -1.487710 6 Li s + 102 1.390507 6 Li s 94 -1.333734 6 Li s + 27 -1.181610 1 Li dyy 79 -1.007257 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.124667D+00 + MO Center= -1.3D+00, -1.1D+00, 8.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.956807 2 H s 123 -2.872718 7 Li s + 32 2.309973 2 H s 65 1.692654 5 Li s + 73 -1.637900 5 Li s 94 -1.437662 6 Li s + 95 1.332694 6 Li px 127 -1.330359 7 Li s + 136 -1.223958 7 Li dxy 69 1.187946 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.126899D+00 + MO Center= 1.0D+00, -1.2D+00, -1.1D+00, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.844881 4 H s 65 -2.986383 5 Li s + 94 -2.265517 6 Li s 52 2.026573 4 H s + 98 -1.910947 6 Li s 131 -1.600810 7 Li s + 102 1.370446 6 Li s 97 1.207627 6 Li pz + 81 -1.115047 5 Li dyz 14 1.047196 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.144732D+00 + MO Center= 7.1D-01, -1.4D+00, 7.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.408393 6 Li dxy 110 1.196372 6 Li dyz + 14 -1.025141 1 Li s 102 0.968601 6 Li s + 113 -0.902686 6 Li dxy 116 -0.791392 6 Li dyz + 32 0.643315 2 H s 127 -0.575443 7 Li s + 6 0.570994 1 Li s 94 -0.537806 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.153247D+00 + MO Center= -6.8D-01, -1.1D+00, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.760849 7 Li s 73 1.722260 5 Li s + 127 1.100215 7 Li s 69 -1.094299 5 Li s + 9 -0.992351 1 Li pz 7 0.976736 1 Li px + 85 0.963633 5 Li dxz 143 -0.952568 7 Li dxz + 65 -0.862305 5 Li s 79 -0.848991 5 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.158840D+00 + MO Center= -8.9D-01, -1.6D+00, -9.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.285771 1 Li dxy 22 1.247216 1 Li dyz + 33 -1.014937 2 H s 32 -0.973421 2 H s + 52 -0.898338 4 H s 25 -0.757874 1 Li dxy + 53 -0.740783 4 H s 28 -0.710403 1 Li dyz + 68 0.522387 5 Li pz 124 0.522141 7 Li px + + Vector 124 Occ=0.000000D+00 E= 1.160799D+00 + MO Center= 8.5D-01, -1.4D+00, 8.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.812408 4 H s 33 -1.596730 2 H s + 110 1.462214 6 Li dyz 52 1.306281 4 H s + 107 -1.200396 6 Li dxy 32 -1.022460 2 H s + 116 -0.820720 6 Li dyz 69 -0.694032 5 Li s + 68 -0.672538 5 Li pz 113 0.671018 6 Li dxy + + Vector 125 Occ=0.000000D+00 E= 1.163881D+00 + MO Center= 1.6D-01, -1.5D+00, 2.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.563026 1 Li s 94 2.110883 6 Li s + 108 1.532597 6 Li dxz 14 -1.356610 1 Li s + 114 -1.069873 6 Li dxz 10 -0.857617 1 Li s + 112 -0.845894 6 Li dxx 117 -0.842593 6 Li dzz + 123 0.777966 7 Li s 21 -0.740080 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.194851D+00 + MO Center= -2.3D-01, -1.5D+00, -2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.082567 6 Li s 6 -4.934298 1 Li s + 14 2.535347 1 Li s 115 -1.853437 6 Li dyy + 102 -1.843415 6 Li s 27 1.815263 1 Li dyy + 10 -1.791028 1 Li s 98 1.461759 6 Li s + 117 -1.390998 6 Li dzz 112 -1.370651 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.211526D+00 + MO Center= -9.9D-01, -1.6D+00, -9.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.513793 5 Li s 123 -1.390586 7 Li s + 19 1.381315 1 Li dxy 73 -1.386316 5 Li s + 22 -1.365274 1 Li dyz 131 1.334341 7 Li s + 25 -1.092410 1 Li dxy 28 1.087581 1 Li dyz + 9 0.656198 1 Li pz 7 -0.640096 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.266925D+00 + MO Center= -8.3D-01, -1.5D+00, -8.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.304447 7 Li s 73 -1.165458 5 Li s + 32 1.039052 2 H s 52 -0.955942 4 H s + 23 -0.909260 1 Li dzz 18 0.874492 1 Li dxx + 17 -0.777318 1 Li pz 15 0.747520 1 Li px + 53 0.698855 4 H s 33 -0.681790 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.292470D+00 + MO Center= -6.8D-01, -1.5D+00, -7.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.749087 5 Li s 123 4.721136 7 Li s + 14 3.524806 1 Li s 94 -3.498717 6 Li s + 73 -1.701803 5 Li s 26 1.598053 1 Li dxz + 131 -1.594782 7 Li s 115 1.341501 6 Li dyy + 20 -1.311160 1 Li dxz 83 -1.297088 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.338827D+00 + MO Center= 6.9D-01, 4.3D+00, 7.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.484847 3 H s 148 -6.481995 8 H s + 49 2.862636 3 H pz 156 2.864558 8 H pz + 47 2.833281 3 H px 154 2.835322 8 H px + 102 -1.613346 6 Li s 14 1.208152 1 Li s + 149 -1.058820 8 H s 42 1.050750 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.372744D+00 + MO Center= -3.9D-01, -1.3D+00, -2.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.030621 7 Li s 65 4.458278 5 Li s + 146 -1.957537 7 Li dzz 144 -1.880898 7 Li dyy + 83 -1.755636 5 Li dxx 141 -1.719188 7 Li dxx + 86 -1.687581 5 Li dyy 98 -1.683986 6 Li s + 88 -1.519600 5 Li dzz 26 -1.426326 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.410386D+00 + MO Center= -9.5D-02, -1.2D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.670726 5 Li s 123 -10.919518 7 Li s + 83 -4.126789 5 Li dxx 88 -4.054603 5 Li dzz + 86 -3.925485 5 Li dyy 146 3.860855 7 Li dzz + 141 3.788034 7 Li dxx 144 3.660359 7 Li dyy + 82 -2.266528 5 Li dzz 135 2.105464 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.455263D+00 + MO Center= -7.3D-01, -1.0D+00, -4.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.245579 7 Li s 65 13.278263 5 Li s + 141 -5.254227 7 Li dxx 88 -4.925081 5 Li dzz + 6 4.831504 1 Li s 146 -4.767074 7 Li dzz + 144 -4.718657 7 Li dyy 83 -4.443720 5 Li dxx + 86 -4.415473 5 Li dyy 33 2.711982 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.477279D+00 + MO Center= -1.8D-01, -1.1D+00, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.710368 5 Li s 123 -11.240292 7 Li s + 88 -4.137265 5 Li dzz 141 3.937536 7 Li dxx + 83 -3.829572 5 Li dxx 86 -3.717821 5 Li dyy + 146 3.674695 7 Li dzz 144 3.558677 7 Li dyy + 80 -2.107024 5 Li dyy 77 -2.089567 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.517682D+00 + MO Center= 4.4D-01, -1.5D+00, 4.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.280380 6 Li s 6 10.932776 1 Li s + 112 -6.867165 6 Li dxx 117 -6.826938 6 Li dzz + 115 -6.306299 6 Li dyy 29 -3.774511 1 Li dzz + 65 -3.787411 5 Li s 24 -3.738749 1 Li dxx + 123 -3.688948 7 Li s 27 -3.544503 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.577278D+00 + MO Center= -5.0D-01, -1.6D+00, -5.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.620024 1 Li s 94 -10.777423 6 Li s + 24 -7.438357 1 Li dxx 29 -7.425281 1 Li dzz + 27 -6.455009 1 Li dyy 112 4.441579 6 Li dxx + 117 4.403270 6 Li dzz 21 -3.765266 1 Li dyy + 115 3.703000 6 Li dyy 2 -3.568691 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.241776D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.345489 6 Li s 41 -1.443988 3 H s + 14 -1.398600 1 Li s 148 -1.400251 8 H s + 40 1.127977 3 H s 147 1.116315 8 H s + 42 1.021825 3 H s 149 1.014573 8 H s + 98 -0.643590 6 Li s 33 0.488233 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366670D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.698037 3 H s 148 -3.716261 8 H s + 102 3.377118 6 Li s 14 -2.159305 1 Li s + 149 2.016634 8 H s 42 -1.991871 3 H s + 150 -1.475169 8 H s 43 1.423282 3 H s + 147 1.106314 8 H s 40 -1.093334 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.384818D+00 + MO Center= 9.1D-02, -1.5D+00, -4.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.932558 4 H s 32 3.839903 2 H s + 51 -2.140182 4 H s 31 -2.059472 2 H s + 50 1.201932 4 H s 30 1.155775 2 H s + 68 -0.974142 5 Li pz 124 -0.939844 7 Li px + 95 0.832415 6 Li px 112 -0.789735 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.412441D+00 + MO Center= 2.0D-02, -1.5D+00, 6.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.089803 2 H s 52 -3.881599 4 H s + 31 -2.122416 2 H s 51 2.036999 4 H s + 30 1.197020 2 H s 50 -1.151039 4 H s + 95 1.101200 6 Li px 97 -1.022615 6 Li pz + 124 -0.917486 7 Li px 68 0.882854 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230417D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.625637 6 Li s 41 -0.553130 3 H s + 148 -0.548639 8 H s 46 -0.525189 3 H pz + 153 0.525327 8 H pz 44 -0.519782 3 H px + 151 0.519985 8 H px 49 0.390167 3 H pz + 156 -0.391153 8 H pz 47 0.386165 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540707D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.952345 5 Li s 131 -0.944381 7 Li s + 44 0.593136 3 H px 151 0.593844 8 H px + 46 -0.587075 3 H pz 153 -0.587698 8 H pz + 15 -0.335348 1 Li px 17 0.335763 1 Li pz + 47 -0.285536 3 H px 154 -0.285141 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.559925D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.108675 6 Li s 45 -0.840321 3 H py + 152 -0.834015 8 H py 33 -0.788793 2 H s + 53 -0.774567 4 H s 48 0.413278 3 H py + 155 0.409794 8 H py 94 0.323162 6 Li s + 99 -0.297341 6 Li px 101 -0.288507 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.703638D+00 + MO Center= 1.6D-02, -1.5D+00, 4.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.886761 2 H py 55 -0.864480 4 H py + 52 0.689791 4 H s 32 -0.660683 2 H s + 38 -0.565529 2 H py 58 0.553649 4 H py + 131 0.346016 7 Li s 33 -0.325971 2 H s + 73 -0.326130 5 Li s 53 0.306447 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.731824D+00 + MO Center= 7.6D-02, -1.4D+00, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.894118 4 H py 35 0.871920 2 H py + 52 -0.815795 4 H s 32 -0.775628 2 H s + 58 -0.592224 4 H py 38 -0.575242 2 H py + 33 -0.563142 2 H s 53 -0.557267 4 H s + 14 0.486584 1 Li s 6 0.411204 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818385D+00 + MO Center= 1.5D-01, -1.5D+00, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.494566 1 Li s 54 -0.891102 4 H px + 36 -0.766744 2 H pz 57 0.670317 4 H px + 7 0.634104 1 Li px 10 -0.632361 1 Li s + 52 -0.594006 4 H s 39 0.576329 2 H pz + 9 0.537496 1 Li pz 102 0.485588 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839505D+00 + MO Center= -1.1D-01, -1.5D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.950939 2 H pz 32 0.945124 2 H s + 52 -0.860462 4 H s 54 -0.839588 4 H px + 9 -0.750770 1 Li pz 39 -0.734510 2 H pz + 7 0.660707 1 Li px 57 0.649297 4 H px + 131 0.598118 7 Li s 73 -0.584419 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.842204D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645937 3 H px 151 -0.644978 8 H px + 46 -0.639317 3 H pz 153 0.638340 8 H pz + 47 -0.469083 3 H px 154 0.468254 8 H px + 49 0.464285 3 H pz 156 -0.463427 8 H pz + 69 0.055501 5 Li s 127 -0.052577 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843567D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911468 8 H py 45 0.904983 3 H py + 155 0.662837 8 H py 48 -0.658968 3 H py + 98 0.225222 6 Li s 10 -0.197918 1 Li s + 6 -0.107663 1 Li s 14 0.100064 1 Li s + 131 -0.076908 7 Li s 73 -0.074551 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.974721D+00 + MO Center= -1.8D-01, -1.5D+00, 2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.249388 7 Li s 34 -0.974661 2 H px + 65 -0.941428 5 Li s 37 0.872029 2 H px + 56 0.834832 4 H pz 59 -0.749715 4 H pz + 73 0.377336 5 Li s 144 -0.357567 7 Li dyy + 131 -0.348459 7 Li s 95 0.314938 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.982989D+00 + MO Center= 2.6D-01, -1.5D+00, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.568751 6 Li s 65 -1.207930 5 Li s + 123 -1.109953 7 Li s 56 0.890544 4 H pz + 59 -0.805066 4 H pz 115 -0.730506 6 Li dyy + 34 0.724750 2 H px 37 -0.647896 2 H px + 112 -0.575129 6 Li dxx 6 0.554420 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.297486D+00 + MO Center= -1.6D-01, -1.1D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.035487 5 Li s 94 2.864464 6 Li s + 123 2.859922 7 Li s 6 -1.315850 1 Li s + 60 -0.951707 5 Li s 118 -0.889222 7 Li s + 89 -0.845033 6 Li s 86 -0.764122 5 Li dyy + 83 -0.742103 5 Li dxx 61 0.724972 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317313D+00 + MO Center= -7.5D-01, -9.7D-01, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.291403 7 Li s 65 3.171134 5 Li s + 118 1.155920 7 Li s 60 -1.124204 5 Li s + 73 1.103761 5 Li s 131 -1.090487 7 Li s + 119 -0.919937 7 Li s 61 0.898169 5 Li s + 144 0.844540 7 Li dyy 146 0.837620 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.357442D+00 + MO Center= -6.5D-01, -1.4D+00, -6.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.191693 1 Li s 65 1.380031 5 Li s + 123 1.349253 7 Li s 1 -1.239606 1 Li s + 94 -1.040805 6 Li s 2 1.034640 1 Li s + 102 -0.985654 6 Li s 27 -0.801699 1 Li dyy + 14 0.769089 1 Li s 29 -0.749795 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.415906D+00 + MO Center= 1.5D-01, -1.5D+00, 1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.854268 6 Li s 6 2.791945 1 Li s + 89 -1.192954 6 Li s 90 1.034971 6 Li s + 1 -0.911950 1 Li s 106 -0.745706 6 Li dxx + 27 -0.738958 1 Li dyy 111 -0.740396 6 Li dzz + 24 -0.728892 1 Li dxx 29 -0.727542 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.034946D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631073 3 H s 148 -1.629986 8 H s + 102 -1.069717 6 Li s 49 0.943687 3 H pz + 156 0.943515 8 H pz 47 0.934037 3 H px + 154 0.933855 8 H px 46 -0.829799 3 H pz + 153 -0.829618 8 H pz 44 -0.821327 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.906 0.729 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.899 0.730 0.881 0.959 0.968 0.933 0.872 0.723 0.526 0.772 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 22 23 26 27 24 28 29 30 + overlap 0.766 0.713 0.700 0.584 0.693 0.694 0.855 0.668 0.754 0.598 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 37 33 35 34 36 38 39 40 + overlap 0.635 0.764 0.702 0.849 0.634 0.796 0.888 0.724 0.934 0.979 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 46 44 45 49 47 48 50 + overlap 0.904 0.690 0.730 0.707 0.555 0.946 0.690 0.837 0.677 0.968 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.910 0.784 0.760 0.683 0.949 0.725 0.933 0.932 0.937 0.963 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.967 0.972 0.958 0.966 0.976 0.982 0.987 0.992 0.985 0.810 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 75 74 76 77 78 79 80 + overlap 0.807 0.951 0.989 0.938 0.974 0.978 0.902 0.904 0.992 0.714 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 87 88 84 85 89 92 + overlap 0.771 0.782 0.682 0.887 0.616 0.607 0.583 0.766 0.618 0.725 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 90 91 94 93 95 96 97 98 99 100 + overlap 0.710 0.739 0.995 0.916 0.997 0.988 0.996 0.996 0.990 0.998 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.998 0.997 0.999 1.000 0.998 0.997 0.883 0.884 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 115 115 121 118 117 119 124 + overlap 0.997 0.921 0.778 0.677 0.646 0.767 0.733 0.560 0.532 0.766 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.742 0.548 0.506 0.802 0.879 0.836 0.956 0.959 0.983 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.984 0.939 0.982 0.934 0.988 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.991 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.991 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.51465346 y = -1.71608056 z = -0.50737584 + + moments of inertia (a.u.) + ------------------ + 576.748960784720 -34.004423151127 204.863520658875 + -34.004423151127 712.016309912025 -33.877122882044 + 204.863520658875 -33.877122882044 571.833992169277 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.450936 4.531618 1.386736 -5.467419 + 1 0 1 0 -2.141990 8.593300 6.707278 -17.442568 + 1 0 0 1 0.361734 4.327594 1.418515 -5.384375 + + 2 2 0 0 3.328824 -92.541398 -66.211053 162.081275 + 2 1 1 0 -0.354032 -22.511506 -16.420564 38.578038 + 2 1 0 1 -16.800617 35.605229 34.284598 -86.690445 + 2 0 2 0 -11.124153 -119.496817 -109.685340 218.058004 + 2 0 1 1 -0.362951 -22.454518 -16.906084 38.997651 + 2 0 0 2 4.338433 -92.780766 -67.388073 164.507271 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.041409 -3.072399 -2.020699 0.000759 -0.000154 0.000594 + 2 h -1.997125 -2.768901 2.168212 0.000593 -0.000318 -0.000500 + 3 h 0.759126 8.148566 0.797760 -0.000456 -0.000039 -0.000462 + 4 h 2.166843 -2.788294 -2.116879 0.000033 -0.000243 -0.000849 + 5 li 3.032562 -1.793399 -5.731298 -0.000031 0.000252 0.000312 + 6 li 1.958637 -2.711766 1.910564 -0.000505 0.000060 0.000025 + 7 li -5.706881 -1.814754 3.121882 -0.000813 0.000469 0.000455 + 8 h 1.875012 8.143016 1.925183 0.000419 -0.000027 0.000426 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -29.70848859 -3.5D-05 0.00085 0.00044 0.03700 0.08396 209.5 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 23.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 209.7 + Time prior to 1st pass: 209.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7085181586 -4.54D+01 6.69D-05 2.79D-06 210.0 + 5.44D-05 2.70D-06 + d= 0,ls=0.0,diis 2 -29.7085214126 -3.25D-06 5.98D-05 2.66D-07 210.2 + 7.80D-06 1.49D-07 + d= 0,ls=0.0,diis 3 -29.7085179406 3.47D-06 6.74D-05 1.32D-06 210.4 + 5.10D-06 4.32D-07 + d= 0,ls=0.0,diis 4 -29.7085210266 -3.09D-06 2.41D-05 3.30D-07 210.6 + 3.67D-06 1.21D-07 + d= 0,ls=0.0,diis 5 -29.7085219675 -9.41D-07 9.23D-06 7.23D-09 210.8 + 9.51D-07 3.53D-09 + + + Total DFT energy = -29.708521967491 + One electron energy = -70.159735331523 + Coulomb energy = 30.603024971270 + Exchange-Corr. energy = -5.829298875475 + Nuclear repulsion energy = 15.677487268236 + + Numeric. integr. density = 14.999998643185 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782607D+00 + MO Center= -3.0D+00, -9.8D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587451 7 Li s 119 0.435371 7 Li s + 123 0.092037 7 Li s 131 -0.062548 7 Li s + 141 -0.040254 7 Li dxx 146 -0.038072 7 Li dzz + 144 -0.036239 7 Li dyy 33 0.029408 2 H s + 73 0.025682 5 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781896D+00 + MO Center= 1.6D+00, -9.7D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587387 5 Li s 61 0.435388 5 Li s + 65 0.091182 5 Li s 73 -0.063425 5 Li s + 88 -0.040309 5 Li dzz 83 -0.037945 5 Li dxx + 86 -0.036189 5 Li dyy 53 0.028610 4 H s + 131 0.025862 7 Li s + + Vector 3 Occ=1.000000D+00 E=-1.772564D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587381 6 Li s 90 0.434934 6 Li s + 94 0.078941 6 Li s 112 -0.042229 6 Li dxx + 117 -0.041605 6 Li dzz 115 -0.035661 6 Li dyy + 102 -0.034014 6 Li s 33 0.025576 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.751528D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588189 1 Li s 2 0.430185 1 Li s + 6 0.115828 1 Li s 24 -0.051891 1 Li dxx + 29 -0.051850 1 Li dzz 27 -0.044883 1 Li dyy + 14 -0.044586 1 Li s 10 0.026019 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.407420D-01 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.246847 3 H s 148 0.247062 8 H s + 42 0.191425 3 H s 149 0.185828 8 H s + 40 0.182120 3 H s 147 0.182026 8 H s + 102 0.076264 6 Li s 98 0.044085 6 Li s + 10 -0.034919 1 Li s 131 -0.025909 7 Li s + + Vector 6 Occ=1.000000D+00 E=-2.922146D-01 + MO Center= 6.9D-03, -1.4D+00, -7.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.285555 4 H s 32 0.282643 2 H s + 94 0.241049 6 Li s 6 0.195747 1 Li s + 51 0.170306 4 H s 31 0.165691 2 H s + 50 0.115138 4 H s 30 0.112093 2 H s + 65 0.106589 5 Li s 102 -0.100365 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.652250D-01 + MO Center= -5.8D-02, -1.4D+00, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.331824 2 H s 52 -0.321579 4 H s + 31 0.188743 2 H s 51 -0.184747 4 H s + 65 -0.148306 5 Li s 123 0.146845 7 Li s + 30 0.123784 2 H s 50 -0.121159 4 H s + 73 0.102833 5 Li s 131 -0.101891 7 Li s + + Vector 8 Occ=1.000000D+00 E=-1.613826D-01 + MO Center= -1.6D+00, -1.0D+00, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.282247 1 Li s 102 -0.257392 6 Li s + 123 0.237170 7 Li s 65 0.227764 5 Li s + 6 0.212159 1 Li s 69 0.202972 5 Li s + 127 0.203896 7 Li s 98 -0.193341 6 Li s + 7 -0.141702 1 Li px 94 -0.142203 6 Li s + + Vector 9 Occ=0.000000D+00 E=-1.469799D-01 + MO Center= -1.3D+00, -8.1D-01, -1.4D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.434049 5 Li s 131 -0.429200 7 Li s + 65 0.320434 5 Li s 123 -0.318281 7 Li s + 69 0.282823 5 Li s 127 -0.274137 7 Li s + 68 -0.177859 5 Li pz 124 0.178468 7 Li px + 53 -0.155115 4 H s 17 0.153850 1 Li pz + + Vector 10 Occ=0.000000D+00 E=-1.328746D-01 + MO Center= 4.0D-01, -8.8D-01, 3.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.877809 1 Li s 102 -0.666509 6 Li s + 10 0.391114 1 Li s 98 -0.386543 6 Li s + 69 -0.361254 5 Li s 127 -0.351114 7 Li s + 6 0.266434 1 Li s 94 -0.223312 6 Li s + 73 -0.209702 5 Li s 131 -0.196448 7 Li s + + Vector 11 Occ=0.000000D+00 E=-1.210143D-01 + MO Center= -2.8D-01, -2.2D+00, -3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.448379 6 Li s 98 0.443189 6 Li s + 14 0.336580 1 Li s 73 -0.308989 5 Li s + 131 -0.309435 7 Li s 100 -0.218080 6 Li py + 71 -0.151991 5 Li py 129 -0.146422 7 Li py + 125 -0.141057 7 Li py 67 -0.138125 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.176464D-01 + MO Center= 4.9D-01, -9.3D-01, 5.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.478774 6 Li s 131 -0.758215 7 Li s + 73 -0.666988 5 Li s 98 0.331582 6 Li s + 10 0.286006 1 Li s 94 0.249951 6 Li s + 99 0.244199 6 Li px 53 -0.228389 4 H s + 101 0.228645 6 Li pz 33 -0.217401 2 H s + + Vector 13 Occ=0.000000D+00 E=-1.135257D-01 + MO Center= 2.6D-01, -9.3D-01, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.955839 5 Li s 131 -1.901720 7 Li s + 17 0.777988 1 Li pz 15 -0.764488 1 Li px + 33 0.410316 2 H s 53 -0.410479 4 H s + 101 -0.328182 6 Li pz 70 0.322943 5 Li px + 99 0.308614 6 Li px 130 -0.309624 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.808300D-02 + MO Center= -7.5D-01, -1.5D+00, -7.0D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.550290 7 Li s 73 0.546544 5 Li s + 71 0.401130 5 Li py 129 -0.396461 7 Li py + 17 0.305133 1 Li pz 15 -0.298044 1 Li px + 125 -0.198102 7 Li py 67 0.188977 5 Li py + 75 0.168854 5 Li py 133 -0.168992 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.821590D-02 + MO Center= 7.1D-01, -1.0D+00, 7.2D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.172501 1 Li s 102 -2.336420 6 Li s + 100 -0.763032 6 Li py 104 -0.615932 6 Li py + 43 0.529176 3 H s 150 -0.514382 8 H s + 15 0.485105 1 Li px 17 0.475428 1 Li pz + 73 -0.426059 5 Li s 131 -0.409704 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.325427D-02 + MO Center= 2.5D-01, -1.1D+00, 2.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.108051 5 Li s 131 1.099054 7 Li s + 33 -0.693067 2 H s 53 -0.683584 4 H s + 102 -0.663940 6 Li s 14 -0.642711 1 Li s + 72 0.468756 5 Li pz 128 0.459943 7 Li px + 76 0.410647 5 Li pz 132 0.407186 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.767257D-02 + MO Center= 5.9D-01, -1.2D+00, 8.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.672671 2 H s 53 -1.591805 4 H s + 73 -1.227887 5 Li s 131 1.040172 7 Li s + 101 -0.764648 6 Li pz 15 0.727191 1 Li px + 14 0.710613 1 Li s 99 0.689729 6 Li px + 103 0.576242 6 Li px 105 -0.522949 6 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.701817D-02 + MO Center= -6.9D-01, -2.2D-01, -1.0D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.565364 1 Li s 102 -1.660791 6 Li s + 69 -0.838819 5 Li s 17 0.807919 1 Li pz + 127 -0.695660 7 Li s 53 0.651489 4 H s + 15 0.632785 1 Li px 131 -0.589970 7 Li s + 12 -0.580952 1 Li py 10 -0.564573 1 Li s + + Vector 19 Occ=0.000000D+00 E=-7.162481D-02 + MO Center= -5.5D-01, -1.1D+00, -6.0D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.278962 6 Li s 14 -4.292139 1 Li s + 131 -1.765492 7 Li s 73 -1.546090 5 Li s + 103 -1.036843 6 Li px 105 -1.030330 6 Li pz + 98 -0.862497 6 Li s 150 0.656220 8 H s + 43 -0.549327 3 H s 15 -0.538004 1 Li px + + Vector 20 Occ=0.000000D+00 E=-7.043738D-02 + MO Center= -8.6D-01, -1.8D+00, -9.7D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.481927 1 Li s 73 -3.497847 5 Li s + 131 -3.197595 7 Li s 33 -1.374809 2 H s + 102 1.338677 6 Li s 53 -1.319953 4 H s + 98 1.049958 6 Li s 15 0.889396 1 Li px + 10 -0.832993 1 Li s 17 0.790953 1 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.802423D-02 + MO Center= 8.9D-01, -1.6D+00, 7.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.765177 6 Li s 98 1.648364 6 Li s + 14 1.082646 1 Li s 10 -0.951591 1 Li s + 69 0.765199 5 Li s 127 0.725063 7 Li s + 12 -0.572494 1 Li py 73 -0.560083 5 Li s + 16 -0.476252 1 Li py 99 -0.447989 6 Li px + + Vector 22 Occ=0.000000D+00 E=-6.703622D-02 + MO Center= -2.1D+00, 4.9D-01, -1.8D+00, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.286878 5 Li s 131 -5.291298 7 Li s + 127 1.164959 7 Li s 69 -1.124503 5 Li s + 17 1.078861 1 Li pz 15 -1.043972 1 Li px + 74 -0.693255 5 Li px 134 0.684441 7 Li pz + 103 -0.654207 6 Li px 105 0.645992 6 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.236492D-02 + MO Center= -5.2D-01, -7.2D-01, -7.2D-01, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.773961 7 Li s 73 -2.454717 5 Li s + 105 -1.480692 6 Li pz 103 1.457138 6 Li px + 132 1.179087 7 Li px 76 -1.025927 5 Li pz + 11 -0.886304 1 Li px 13 0.879493 1 Li pz + 74 -0.864353 5 Li px 99 0.776961 6 Li px + + Vector 24 Occ=0.000000D+00 E=-6.193405D-02 + MO Center= -1.3D+00, 6.0D-01, -1.1D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.372631 6 Li s 10 2.440313 1 Li s + 73 -2.239150 5 Li s 131 -1.754017 7 Li s + 98 1.466389 6 Li s 76 -1.020617 5 Li pz + 16 -0.948316 1 Li py 134 0.823269 7 Li pz + 132 -0.780022 7 Li px 74 0.687618 5 Li px + + Vector 25 Occ=0.000000D+00 E=-5.886183D-02 + MO Center= -1.5D+00, -2.0D+00, -1.5D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.950530 6 Li s 14 -2.055687 1 Li s + 17 -1.999908 1 Li pz 15 -1.964364 1 Li px + 73 -1.643854 5 Li s 131 -1.402993 7 Li s + 127 0.646042 7 Li s 16 -0.634499 1 Li py + 69 0.604211 5 Li s 98 -0.542086 6 Li s + + Vector 26 Occ=0.000000D+00 E=-5.540351D-02 + MO Center= -7.3D-01, -2.5D+00, -6.6D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.941125 7 Li s 102 -1.581759 6 Li s + 73 -1.459126 5 Li s 103 1.432204 6 Li px + 14 1.115021 1 Li s 75 1.092423 5 Li py + 133 -1.058599 7 Li py 69 -1.042289 5 Li s + 127 0.985656 7 Li s 105 -0.924630 6 Li pz + + Vector 27 Occ=0.000000D+00 E=-5.470639D-02 + MO Center= 5.3D-01, 1.5D-01, 6.2D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.818019 6 Li s 14 -16.685729 1 Li s + 105 -4.022220 6 Li pz 103 -3.968366 6 Li px + 15 -3.594554 1 Li px 131 -3.372130 7 Li s + 17 -3.097832 1 Li pz 98 3.038023 6 Li s + 10 -2.823483 1 Li s 73 -2.753412 5 Li s + + Vector 28 Occ=0.000000D+00 E=-5.093208D-02 + MO Center= -2.2D-01, -1.5D+00, -9.9D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -5.554450 1 Li pz 15 5.473290 1 Li px + 105 2.923841 6 Li pz 103 -2.883050 6 Li px + 73 -2.028201 5 Li s 132 -2.019937 7 Li px + 76 2.001824 5 Li pz 131 1.954458 7 Li s + 72 0.996712 5 Li pz 128 -0.990042 7 Li px + + Vector 29 Occ=0.000000D+00 E=-4.596773D-02 + MO Center= 1.3D-01, -1.8D+00, 1.5D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.907104 6 Li s 14 -9.737409 1 Li s + 131 -3.342361 7 Li s 73 -2.813139 5 Li s + 98 2.646699 6 Li s 103 -2.303035 6 Li px + 105 -2.266404 6 Li pz 104 -1.895832 6 Li py + 10 -1.655046 1 Li s 132 -1.569385 7 Li px + + Vector 30 Occ=0.000000D+00 E=-4.244597D-02 + MO Center= -1.1D+00, -6.0D-01, -9.6D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.116977 1 Li s 73 -15.085382 5 Li s + 131 -11.224086 7 Li s 102 -8.529502 6 Li s + 16 5.394158 1 Li py 15 3.259374 1 Li px + 74 3.223121 5 Li px 134 2.552098 7 Li pz + 10 2.222885 1 Li s 76 -2.174943 5 Li pz + + Vector 31 Occ=0.000000D+00 E=-4.012500D-02 + MO Center= 2.1D-03, -1.3D+00, 2.0D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.099447 1 Li s 102 -5.467845 6 Li s + 15 3.794359 1 Li px 17 3.163937 1 Li pz + 73 -2.508197 5 Li s 76 -1.987766 5 Li pz + 98 -1.974517 6 Li s 10 1.879707 1 Li s + 132 -1.884980 7 Li px 104 1.828797 6 Li py + + Vector 32 Occ=0.000000D+00 E=-3.606280D-02 + MO Center= -3.3D-01, -1.9D+00, -1.2D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 45.956751 1 Li s 73 -29.323812 5 Li s + 102 -11.691878 6 Li s 15 9.495765 1 Li px + 74 5.268303 5 Li px 131 -4.684306 7 Li s + 76 -4.492287 5 Li pz 10 3.603662 1 Li s + 75 2.449455 5 Li py 103 2.382938 6 Li px + + Vector 33 Occ=0.000000D+00 E=-3.451306D-02 + MO Center= -5.3D-01, -2.0D+00, -5.4D-01, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 69.561398 5 Li s 131 -67.985020 7 Li s + 17 31.944398 1 Li pz 15 -31.186904 1 Li px + 74 -11.861655 5 Li px 134 11.371429 7 Li pz + 76 7.361575 5 Li pz 132 -6.947908 7 Li px + 133 4.975406 7 Li py 75 -4.718407 5 Li py + + Vector 34 Occ=0.000000D+00 E=-3.334964D-02 + MO Center= -4.7D-01, -1.1D+00, 6.7D-01, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 35.302169 7 Li s 73 -28.224694 5 Li s + 17 -13.506287 1 Li pz 15 12.949110 1 Li px + 14 -6.574694 1 Li s 134 -6.562409 7 Li pz + 132 5.519780 7 Li px 74 4.894701 5 Li px + 76 -4.256102 5 Li pz 33 2.588855 2 H s + + Vector 35 Occ=0.000000D+00 E=-3.204377D-02 + MO Center= -4.9D-01, -1.5D+00, -1.3D+00, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.205368 1 Li s 131 -27.059664 7 Li s + 73 -18.176746 5 Li s 102 15.548052 6 Li s + 134 5.670760 7 Li pz 132 -5.103116 7 Li px + 74 4.408963 5 Li px 76 -4.352196 5 Li pz + 16 3.102514 1 Li py 103 -2.932481 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.168209D-02 + MO Center= -2.5D-01, -1.0D+00, 2.3D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.680482 5 Li s 105 5.569393 6 Li pz + 103 -5.538044 6 Li px 131 -3.302714 7 Li s + 76 3.242576 5 Li pz 17 -2.978118 1 Li pz + 132 -2.816960 7 Li px 14 -2.686862 1 Li s + 15 2.611556 1 Li px 134 -2.512300 7 Li pz + + Vector 37 Occ=0.000000D+00 E=-2.919639D-02 + MO Center= -9.7D-01, 1.6D-01, -1.0D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.297940 1 Li s 102 -43.330132 6 Li s + 17 8.936982 1 Li pz 105 7.217080 6 Li pz + 103 6.610048 6 Li px 131 -6.247304 7 Li s + 15 4.626262 1 Li px 73 4.138169 5 Li s + 43 -2.749227 3 H s 16 2.374459 1 Li py + + Vector 38 Occ=0.000000D+00 E=-2.541543D-02 + MO Center= 3.1D+00, -8.4D-01, 2.9D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.428705 6 Li s 98 -7.902627 6 Li s + 73 -4.968310 5 Li s 14 -4.576483 1 Li s + 10 4.460818 1 Li s 131 -4.412560 7 Li s + 103 -4.028895 6 Li px 33 3.785935 2 H s + 105 -3.758292 6 Li pz 53 3.700606 4 H s + + Vector 39 Occ=0.000000D+00 E=-2.368425D-02 + MO Center= -1.0D+00, -1.8D-01, -1.2D+00, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.092360 1 Li s 131 -22.081427 7 Li s + 73 -19.833146 5 Li s 102 13.591888 6 Li s + 10 -5.779789 1 Li s 132 -4.804684 7 Li px + 76 -4.651211 5 Li pz 134 4.327112 7 Li pz + 74 3.962113 5 Li px 16 3.123169 1 Li py + + Vector 40 Occ=0.000000D+00 E=-1.594754D-02 + MO Center= -3.7D-01, 7.0D-03, -3.3D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -10.702559 7 Li s 73 10.545613 5 Li s + 69 -6.426728 5 Li s 127 6.318163 7 Li s + 13 -4.387724 1 Li pz 11 4.323940 1 Li px + 17 3.956515 1 Li pz 15 -3.778149 1 Li px + 70 2.642544 5 Li px 130 -2.646577 7 Li pz + + Vector 41 Occ=0.000000D+00 E=-1.295550D-02 + MO Center= 8.4D-01, 1.0D+00, 8.6D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.998387 6 Li s 131 -5.194602 7 Li s + 73 -4.829350 5 Li s 10 -4.353728 1 Li s + 14 -4.327843 1 Li s 98 3.453702 6 Li s + 103 -3.001546 6 Li px 105 -2.978890 6 Li pz + 150 -1.877847 8 H s 13 -1.573988 1 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.378092D-03 + MO Center= 2.0D-01, -8.0D-01, 2.0D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.839180 1 Li s 102 -10.718623 6 Li s + 131 -3.600017 7 Li s 17 2.463470 1 Li pz + 127 2.355548 7 Li s 98 -2.321815 6 Li s + 69 2.180286 5 Li s 73 -2.095547 5 Li s + 103 2.078147 6 Li px 105 1.930383 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 5.147948D-03 + MO Center= 6.3D-01, -1.9D+00, 5.5D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.992131 6 Li s 14 -5.695782 1 Li s + 73 -5.543390 5 Li s 131 -5.568866 7 Li s + 69 -3.167898 5 Li s 103 -3.160724 6 Li px + 53 3.048835 4 H s 105 -3.037652 6 Li pz + 127 -2.993755 7 Li s 33 2.772158 2 H s + + Vector 44 Occ=0.000000D+00 E= 9.799182D-03 + MO Center= -4.1D-01, -1.2D-01, -3.5D-01, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.433650 6 Li s 14 -13.630631 1 Li s + 98 -6.819587 6 Li s 131 -5.712411 7 Li s + 15 -3.753260 1 Li px 105 -3.747764 6 Li pz + 53 3.306800 4 H s 103 -3.083008 6 Li px + 33 2.294080 2 H s 73 1.760104 5 Li s + + Vector 45 Occ=0.000000D+00 E= 1.025158D-02 + MO Center= -4.8D-01, -1.8D+00, -5.7D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.903965 5 Li s 131 -17.283581 7 Li s + 17 11.282354 1 Li pz 15 -11.161789 1 Li px + 74 -3.719001 5 Li px 134 3.547043 7 Li pz + 11 3.323826 1 Li px 13 -3.131232 1 Li pz + 102 -3.007173 6 Li s 33 -2.689459 2 H s + + Vector 46 Occ=0.000000D+00 E= 1.463131D-02 + MO Center= -1.0D+00, -2.8D+00, -9.7D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.579887 5 Li s 131 -4.729804 7 Li s + 33 -2.762469 2 H s 53 2.674378 4 H s + 105 2.311537 6 Li pz 127 2.261921 7 Li s + 69 -2.201771 5 Li s 103 -1.902363 6 Li px + 76 1.391791 5 Li pz 132 -1.225457 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.652412D-02 + MO Center= -2.0D-01, -8.2D-01, -1.6D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.194626 1 Li s 102 -13.285304 6 Li s + 131 -13.118249 7 Li s 73 -11.453959 5 Li s + 17 5.436572 1 Li pz 10 -5.391089 1 Li s + 15 4.309352 1 Li px 76 -3.019637 5 Li pz + 132 -2.994976 7 Li px 103 2.900081 6 Li px + + Vector 48 Occ=0.000000D+00 E= 2.174975D-02 + MO Center= -3.7D-01, -1.3D+00, -3.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.708152 7 Li s 73 13.626969 5 Li s + 53 7.156211 4 H s 33 -6.839835 2 H s + 69 -5.267707 5 Li s 17 5.236324 1 Li pz + 127 5.068515 7 Li s 15 -4.902929 1 Li px + 134 2.262023 7 Li pz 74 -2.237057 5 Li px + + Vector 49 Occ=0.000000D+00 E= 2.541187D-02 + MO Center= -2.2D-01, -1.4D+00, -1.9D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.992133 6 Li s 14 -18.130266 1 Li s + 98 -8.755942 6 Li s 10 7.015147 1 Li s + 73 -7.032104 5 Li s 131 -6.471666 7 Li s + 103 -4.781812 6 Li px 105 -4.725651 6 Li pz + 17 -3.707225 1 Li pz 15 -3.531940 1 Li px + + Vector 50 Occ=0.000000D+00 E= 2.841631D-02 + MO Center= -3.7D-01, -1.0D+00, -1.4D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.524100 6 Li s 98 2.662854 6 Li s + 131 -2.476376 7 Li s 14 -2.030547 1 Li s + 15 -1.715538 1 Li px 100 1.670459 6 Li py + 128 -1.403839 7 Li px 71 -1.242479 5 Li py + 133 1.214045 7 Li py 129 -1.195531 7 Li py + + Vector 51 Occ=0.000000D+00 E= 2.889273D-02 + MO Center= -4.6D-01, -9.6D-01, -4.6D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.787683 5 Li s 131 -4.970618 7 Li s + 17 3.891673 1 Li pz 15 -3.620119 1 Li px + 74 -2.299535 5 Li px 134 2.124457 7 Li pz + 101 1.843434 6 Li pz 103 1.822643 6 Li px + 105 -1.701089 6 Li pz 99 -1.677255 6 Li px + + Vector 52 Occ=0.000000D+00 E= 4.128507D-02 + MO Center= -3.2D-01, -2.3D+00, -1.8D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.518039 1 Li s 73 -25.207463 5 Li s + 15 6.589054 1 Li px 74 4.662286 5 Li px + 102 -4.024080 6 Li s 17 -3.690756 1 Li pz + 76 -3.696480 5 Li pz 10 -3.666834 1 Li s + 69 3.655768 5 Li s 53 3.343604 4 H s + + Vector 53 Occ=0.000000D+00 E= 4.191284D-02 + MO Center= -1.3D+00, -1.2D+00, 1.4D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 38.387232 7 Li s 73 -28.765757 5 Li s + 17 -14.342032 1 Li pz 15 12.943835 1 Li px + 14 -11.428101 1 Li s 134 -6.174412 7 Li pz + 127 -5.267050 7 Li s 132 5.152395 7 Li px + 33 -4.377884 2 H s 74 3.958903 5 Li px + + Vector 54 Occ=0.000000D+00 E= 4.591874D-02 + MO Center= -1.2D+00, -7.0D-01, -1.2D+00, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.555707 1 Li s 131 -12.411905 7 Li s + 73 -12.347993 5 Li s 102 7.475358 6 Li s + 10 -5.982511 1 Li s 98 -3.315884 6 Li s + 127 3.159876 7 Li s 69 3.130446 5 Li s + 16 3.087198 1 Li py 134 2.849440 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.523757D-02 + MO Center= 7.8D-02, -1.2D+00, -5.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.816362 2 H s 53 -5.466335 4 H s + 131 -2.995586 7 Li s 69 2.845522 5 Li s + 127 -2.504137 7 Li s 17 2.259321 1 Li pz + 15 -2.140976 1 Li px 73 1.912558 5 Li s + 72 1.632235 5 Li pz 128 -1.523511 7 Li px + + Vector 56 Occ=0.000000D+00 E= 5.849703D-02 + MO Center= 1.7D-01, -1.7D+00, 2.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.816654 2 H s 53 9.229545 4 H s + 98 -7.959186 6 Li s 14 -7.490117 1 Li s + 10 5.490320 1 Li s 69 -4.523384 5 Li s + 127 -4.492911 7 Li s 73 4.465097 5 Li s + 131 3.965179 7 Li s 99 2.327035 6 Li px + + Vector 57 Occ=0.000000D+00 E= 7.322297D-02 + MO Center= -8.7D-01, -1.3D+00, -8.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.334298 5 Li s 131 -9.274806 7 Li s + 127 6.546684 7 Li s 69 -6.146444 5 Li s + 11 4.858321 1 Li px 13 -4.482297 1 Li pz + 17 4.395637 1 Li pz 15 -4.300615 1 Li px + 130 -2.449823 7 Li pz 70 2.437557 5 Li px + + Vector 58 Occ=0.000000D+00 E= 7.686687D-02 + MO Center= -8.3D-01, -1.4D+00, -7.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.395876 2 H s 53 7.420569 4 H s + 10 -6.700089 1 Li s 102 4.667123 6 Li s + 13 -2.916813 1 Li pz 131 -2.911458 7 Li s + 69 -2.360144 5 Li s 11 -2.146020 1 Li px + 94 -1.554019 6 Li s 73 -1.201284 5 Li s + + Vector 59 Occ=0.000000D+00 E= 8.247823D-02 + MO Center= 4.7D-01, 2.5D+00, 4.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.247995 6 Li s 14 -6.006318 1 Li s + 73 -3.956613 5 Li s 150 -3.873206 8 H s + 131 -3.707225 7 Li s 43 3.502019 3 H s + 103 -2.480334 6 Li px 105 -2.467164 6 Li pz + 149 2.257081 8 H s 42 -2.152324 3 H s + + Vector 60 Occ=0.000000D+00 E= 9.515800D-02 + MO Center= 2.5D-01, 5.5D-01, 2.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.210094 1 Li s 102 -7.568196 6 Li s + 98 -3.800252 6 Li s 10 3.472511 1 Li s + 43 -2.885871 3 H s 150 2.831098 8 H s + 99 1.563732 6 Li px 101 1.529824 6 Li pz + 42 1.505079 3 H s 149 -1.496443 8 H s + + Vector 61 Occ=0.000000D+00 E= 9.865044D-02 + MO Center= -4.2D-01, -1.1D+00, -3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.018342 2 H s 53 -3.014521 4 H s + 69 0.866228 5 Li s 127 -0.840334 7 Li s + 32 -0.805585 2 H s 52 0.747005 4 H s + 131 -0.534662 7 Li s 142 0.496279 7 Li dxy + 14 0.484179 1 Li s 72 0.468720 5 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.180885D-01 + MO Center= -7.9D-01, -1.3D+00, -6.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.843325 5 Li s 131 4.644001 7 Li s + 127 -4.494452 7 Li s 33 4.447445 2 H s + 69 4.417437 5 Li s 53 -3.575738 4 H s + 11 -2.836247 1 Li px 13 2.694374 1 Li pz + 15 2.197927 1 Li px 17 -2.188486 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.234015D-01 + MO Center= -9.0D-02, -1.3D+00, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.599685 2 H s 53 4.236461 4 H s + 10 -2.560236 1 Li s 14 2.416158 1 Li s + 94 -1.583667 6 Li s 13 -1.219209 1 Li pz + 95 1.182605 6 Li px 69 -1.089520 5 Li s + 97 1.085439 6 Li pz 98 -0.969997 6 Li s + + Vector 64 Occ=0.000000D+00 E= 1.314128D-01 + MO Center= -2.0D-01, -1.4D+00, -6.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.279004 4 H s 33 -5.619476 2 H s + 11 -1.210142 1 Li px 97 1.147342 6 Li pz + 13 1.054445 1 Li pz 65 -1.049143 5 Li s + 68 -1.012604 5 Li pz 95 -0.993012 6 Li px + 73 0.939759 5 Li s 131 -0.921204 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.398916D-01 + MO Center= -4.6D-01, -1.2D+00, -6.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.515313 1 Li s 33 2.136371 2 H s + 53 1.520182 4 H s 102 -1.403416 6 Li s + 98 -1.033353 6 Li s 127 -0.669236 7 Li s + 86 0.638380 5 Li dyy 7 -0.634542 1 Li px + 9 -0.616114 1 Li pz 144 0.585632 7 Li dyy + + Vector 66 Occ=0.000000D+00 E= 1.548019D-01 + MO Center= -6.4D-01, -1.1D+00, -6.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.398260 6 Li s 53 2.303608 4 H s + 33 2.252996 2 H s 10 1.797296 1 Li s + 84 1.122232 5 Li dxy 145 1.119407 7 Li dyz + 102 -0.851494 6 Li s 69 -0.797400 5 Li s + 127 -0.765384 7 Li s 73 0.682457 5 Li s + + Vector 67 Occ=0.000000D+00 E= 1.770844D-01 + MO Center= -3.7D-01, -1.0D+00, -2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.371931 1 Li s 102 -4.279255 6 Li s + 10 -2.132229 1 Li s 98 1.954857 6 Li s + 53 -1.135094 4 H s 33 -1.078205 2 H s + 142 0.905115 7 Li dxy 87 0.841120 5 Li dyz + 6 0.831962 1 Li s 103 0.810852 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.819252D-01 + MO Center= 1.5D-01, -1.2D+00, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.107352 2 H s 116 -0.996571 6 Li dyz + 87 -0.981276 5 Li dyz 113 0.943473 6 Li dxy + 142 0.921131 7 Li dxy 53 -0.903067 4 H s + 52 -0.723542 4 H s 32 0.709269 2 H s + 145 0.517216 7 Li dyz 84 -0.476139 5 Li dxy + + Vector 69 Occ=0.000000D+00 E= 2.041550D-01 + MO Center= -7.6D-02, -1.3D+00, -7.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.711373 7 Li s 69 2.682334 5 Li s + 33 -2.333948 2 H s 53 -2.061764 4 H s + 10 -1.825078 1 Li s 94 1.415973 6 Li s + 14 -1.343457 1 Li s 72 1.051954 5 Li pz + 128 1.047513 7 Li px 73 0.990862 5 Li s + + Vector 70 Occ=0.000000D+00 E= 2.210260D-01 + MO Center= 2.9D-01, -1.2D+00, 3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.525940 1 Li s 98 -3.275687 6 Li s + 73 -2.690852 5 Li s 131 -2.631507 7 Li s + 127 1.593892 7 Li s 69 1.414483 5 Li s + 115 1.283732 6 Li dyy 52 0.956343 4 H s + 128 0.923973 7 Li px 99 0.865870 6 Li px + + Vector 71 Occ=0.000000D+00 E= 2.221196D-01 + MO Center= -1.2D-01, -1.6D+00, -2.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.408962 4 H s 33 10.189277 2 H s + 98 -9.488454 6 Li s 102 3.461296 6 Li s + 94 -2.932960 6 Li s 6 -2.638275 1 Li s + 65 -2.076722 5 Li s 123 -1.927918 7 Li s + 131 -1.882810 7 Li s 101 1.870144 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.293032D-01 + MO Center= -6.4D-01, -1.4D+00, -5.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.410193 5 Li s 131 -4.301432 7 Li s + 33 -3.193599 2 H s 17 2.713896 1 Li pz + 15 -2.641813 1 Li px 53 2.547097 4 H s + 9 1.028993 1 Li pz 7 -0.990269 1 Li px + 99 -0.880952 6 Li px 69 0.825509 5 Li s + + Vector 73 Occ=0.000000D+00 E= 2.418850D-01 + MO Center= -1.6D-01, -1.2D+00, -1.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.570897 2 H s 53 -4.177394 4 H s + 69 2.513054 5 Li s 127 -2.518281 7 Li s + 32 2.105712 2 H s 52 -1.870396 4 H s + 95 1.294522 6 Li px 124 -1.269426 7 Li px + 68 1.183195 5 Li pz 123 -1.131688 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.500346D-01 + MO Center= -8.5D-01, -1.5D+00, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.713029 2 H s 32 2.677098 2 H s + 52 -2.554819 4 H s 53 -2.276893 4 H s + 73 -1.431379 5 Li s 95 1.301556 6 Li px + 24 1.223886 1 Li dxx 131 1.208778 7 Li s + 29 -1.200213 1 Li dzz 97 -1.104206 6 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.608510D-01 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.016586 1 Li s 102 -4.041574 6 Li s + 25 1.450302 1 Li dxy 28 1.448391 1 Li dyz + 52 1.433472 4 H s 113 1.413793 6 Li dxy + 116 1.370368 6 Li dyz 32 1.279683 2 H s + 6 -0.810105 1 Li s 53 0.791623 4 H s + + Vector 76 Occ=0.000000D+00 E= 2.864868D-01 + MO Center= 5.6D-01, -1.2D+00, 4.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.588828 6 Li s 14 -5.870876 1 Li s + 94 -5.864841 6 Li s 95 4.227025 6 Li px + 97 4.065657 6 Li pz 52 3.646374 4 H s + 32 3.581207 2 H s 53 3.430875 4 H s + 33 3.384096 2 H s 65 -2.425970 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.938299D-01 + MO Center= -4.6D-01, -1.2D+00, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.813029 1 Li s 102 -9.923152 6 Li s + 10 -6.511148 1 Li s 6 -4.463168 1 Li s + 7 -3.788101 1 Li px 9 -3.729126 1 Li pz + 53 3.591637 4 H s 131 -3.473042 7 Li s + 73 -2.860872 5 Li s 52 2.810973 4 H s + + Vector 78 Occ=0.000000D+00 E= 3.038741D-01 + MO Center= -3.5D-01, -1.5D+00, -3.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.342269 2 H s 53 -7.554587 4 H s + 32 6.173820 2 H s 52 -5.783451 4 H s + 73 -3.838594 5 Li s 97 -3.694782 6 Li pz + 95 3.367455 6 Li px 124 -3.324834 7 Li px + 68 3.301839 5 Li pz 69 3.265667 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.104060D-01 + MO Center= -7.2D-01, -1.1D+00, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.050832 5 Li s 131 -4.874989 7 Li s + 127 2.395289 7 Li s 69 -2.371953 5 Li s + 15 -2.132512 1 Li px 17 2.109820 1 Li pz + 7 1.492417 1 Li px 85 1.437419 5 Li dxz + 9 -1.419844 1 Li pz 143 -1.412455 7 Li dxz + + Vector 80 Occ=0.000000D+00 E= 3.414911D-01 + MO Center= -3.6D-01, 3.8D-01, -2.9D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.786789 1 Li s 73 -4.848470 5 Li s + 131 -4.791592 7 Li s 33 -3.476043 2 H s + 10 -3.200051 1 Li s 53 -2.955656 4 H s + 127 2.848019 7 Li s 69 2.711724 5 Li s + 123 2.687518 7 Li s 65 2.657555 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.484223D-01 + MO Center= 5.7D-02, 1.3D+00, 7.0D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.113372 6 Li s 73 -4.424627 5 Li s + 131 -4.261022 7 Li s 10 -3.112300 1 Li s + 26 2.050171 1 Li dxz 65 1.913088 5 Li s + 123 1.911087 7 Li s 95 1.620784 6 Li px + 97 1.603926 6 Li pz 98 -1.544565 6 Li s + + Vector 82 Occ=0.000000D+00 E= 3.606691D-01 + MO Center= -6.3D-01, -9.4D-01, -6.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.730249 4 H s 33 2.560155 2 H s + 6 1.617646 1 Li s 102 1.518327 6 Li s + 65 1.312158 5 Li s 123 1.279555 7 Li s + 98 -1.170796 6 Li s 14 -1.049808 1 Li s + 27 -0.959761 1 Li dyy 24 -0.895546 1 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.800784D-01 + MO Center= 6.1D-01, -1.2D+00, -1.0D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.336594 1 Li s 73 -8.117700 5 Li s + 94 -2.915797 6 Li s 98 -2.038412 6 Li s + 15 1.943833 1 Li px 65 1.826223 5 Li s + 33 -1.712627 2 H s 112 1.637260 6 Li dxx + 115 1.570673 6 Li dyy 76 -1.390210 5 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.815861D-01 + MO Center= -1.1D+00, -1.0D+00, 5.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.376252 7 Li s 73 -9.252809 5 Li s + 17 -4.272805 1 Li pz 15 3.986338 1 Li px + 53 3.451561 4 H s 123 -3.192355 7 Li s + 33 -3.094473 2 H s 14 -2.827075 1 Li s + 65 2.396589 5 Li s 141 1.951970 7 Li dxx + + Vector 85 Occ=0.000000D+00 E= 3.890971D-01 + MO Center= -1.1D+00, -1.3D+00, 8.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.102253 4 H s 102 -2.971863 6 Li s + 14 2.736379 1 Li s 131 1.592729 7 Li s + 73 -1.376614 5 Li s 15 1.285334 1 Li px + 126 -1.083542 7 Li pz 11 -0.947563 1 Li px + 117 -0.913160 6 Li dzz 94 0.905521 6 Li s + + Vector 86 Occ=0.000000D+00 E= 3.898573D-01 + MO Center= 7.6D-01, -1.1D+00, -9.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.109153 2 H s 14 2.740243 1 Li s + 131 -2.466468 7 Li s 102 -2.003441 6 Li s + 73 1.816138 5 Li s 17 1.467785 1 Li pz + 66 -1.050910 5 Li px 13 -0.876605 1 Li pz + 88 0.736579 5 Li dzz 105 0.680097 6 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.918586D-01 + MO Center= 4.6D-01, 1.0D-01, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.296470 6 Li s 73 -1.666687 5 Li s + 94 -1.395018 6 Li s 14 -0.974466 1 Li s + 98 -0.941596 6 Li s 115 0.895178 6 Li dyy + 96 0.879842 6 Li py 112 0.843144 6 Li dxx + 105 -0.758920 6 Li pz 33 -0.717694 2 H s + + Vector 88 Occ=0.000000D+00 E= 4.035254D-01 + MO Center= 9.0D-01, -1.0D+00, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.836142 2 H s 95 1.760687 6 Li px + 53 1.693766 4 H s 67 1.224511 5 Li py + 26 1.210489 1 Li dxz 112 -1.162040 6 Li dxx + 32 1.127875 2 H s 9 1.030881 1 Li pz + 7 0.992245 1 Li px 98 -0.969301 6 Li s + + Vector 89 Occ=0.000000D+00 E= 4.039155D-01 + MO Center= -1.4D+00, -1.1D+00, 9.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.073579 2 H s 53 1.832388 4 H s + 97 1.818806 6 Li pz 26 1.509865 1 Li dxz + 7 1.289308 1 Li px 117 -1.237303 6 Li dzz + 125 1.175376 7 Li py 114 -1.167130 6 Li dxz + 9 1.121049 1 Li pz 6 1.099007 1 Li s + + Vector 90 Occ=0.000000D+00 E= 4.198686D-01 + MO Center= -7.7D-02, -1.4D+00, 3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.907318 1 Li dxz 97 2.768724 6 Li pz + 102 -2.490831 6 Li s 7 2.344960 1 Li px + 114 -2.169573 6 Li dxz 117 -2.144758 6 Li dzz + 73 2.085550 5 Li s 95 2.057071 6 Li px + 9 1.884202 1 Li pz 53 1.881770 4 H s + + Vector 91 Occ=0.000000D+00 E= 4.227677D-01 + MO Center= -3.5D-01, -1.3D+00, -7.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.241917 2 H s 131 3.123806 7 Li s + 95 2.714492 6 Li px 32 2.628131 2 H s + 73 -2.511016 5 Li s 53 -2.299499 4 H s + 52 -2.077464 4 H s 97 -1.532163 6 Li pz + 112 -1.524664 6 Li dxx 66 -1.509042 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.448866D-01 + MO Center= -9.3D-01, -1.4D+00, -9.3D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.157339 1 Li s 33 -1.819802 2 H s + 8 -1.809938 1 Li py 53 -1.742949 4 H s + 26 1.698748 1 Li dxz 102 -1.264636 6 Li s + 4 1.197749 1 Li py 12 1.173786 1 Li py + 68 0.942170 5 Li pz 124 0.883087 7 Li px + + Vector 93 Occ=0.000000D+00 E= 4.629704D-01 + MO Center= 6.4D-01, 4.1D+00, 6.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.379702 7 Li s 73 2.305324 5 Li s + 15 -0.824099 1 Li px 17 0.781607 1 Li pz + 33 0.507342 2 H s 32 0.447339 2 H s + 154 -0.406588 8 H px 156 0.404127 8 H pz + 47 -0.401855 3 H px 49 0.400894 3 H pz + + Vector 94 Occ=0.000000D+00 E= 4.642568D-01 + MO Center= -5.5D-01, -1.3D+00, -7.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.092679 2 H s 53 5.601688 4 H s + 98 -3.751186 6 Li s 32 3.564095 2 H s + 26 -3.404340 1 Li dxz 68 -3.186644 5 Li pz + 52 3.127767 4 H s 124 -3.036919 7 Li px + 88 -2.776577 5 Li dzz 141 -2.610019 7 Li dxx + + Vector 95 Occ=0.000000D+00 E= 4.736765D-01 + MO Center= -7.2D-01, -1.5D+00, -7.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.222927 4 H s 32 -4.669178 2 H s + 7 -4.179730 1 Li px 131 -4.027729 7 Li s + 73 4.005625 5 Li s 9 3.975184 1 Li pz + 11 2.481514 1 Li px 13 -2.438959 1 Li pz + 17 2.402743 1 Li pz 15 -2.390067 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.833785D-01 + MO Center= -5.3D-01, -9.0D-01, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -4.147033 2 H s 98 3.960061 6 Li s + 29 3.896458 1 Li dzz 24 3.820214 1 Li dxx + 52 -3.797398 4 H s 33 -3.621338 2 H s + 9 3.225650 1 Li pz 53 -3.216416 4 H s + 7 2.960380 1 Li px 6 -2.200055 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.987416D-01 + MO Center= 4.0D-01, 2.8D+00, 4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.337426 6 Li s 33 -2.951302 2 H s + 53 -2.951049 4 H s 102 -2.928110 6 Li s + 29 -2.021322 1 Li dzz 24 -2.005254 1 Li dxx + 95 -1.635510 6 Li px 97 -1.600372 6 Li pz + 7 -1.453336 1 Li px 9 -1.440339 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.199406D-01 + MO Center= -8.0D-01, -1.2D+00, 5.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.261423 7 Li s 95 -2.755085 6 Li px + 7 -2.549503 1 Li px 141 -2.421045 7 Li dxx + 112 2.224731 6 Li dxx 146 -2.168121 7 Li dzz + 9 2.143807 1 Li pz 124 -2.132885 7 Li px + 131 2.008112 7 Li s 126 1.969328 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.219622D-01 + MO Center= 7.7D-01, -1.2D+00, -4.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.752189 4 H s 97 3.689815 6 Li pz + 117 -3.477072 6 Li dzz 32 3.319682 2 H s + 65 -3.019634 5 Li s 112 -2.604032 6 Li dxx + 95 2.294635 6 Li px 26 1.786946 1 Li dxz + 53 1.655273 4 H s 6 1.541252 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.325522D-01 + MO Center= 6.6D-01, 4.1D+00, 6.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.172586 6 Li s 14 -5.296451 1 Li s + 149 3.790039 8 H s 42 -3.711401 3 H s + 150 -3.250113 8 H s 43 3.090508 3 H s + 73 -1.492639 5 Li s 131 -1.257880 7 Li s + 103 -1.236083 6 Li px 105 -1.223766 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 5.794821D-01 + MO Center= 1.6D-01, -1.6D+00, -2.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -6.155648 4 H s 32 5.697228 2 H s + 95 2.016380 6 Li px 97 -1.971910 6 Li pz + 65 1.902852 5 Li s 68 1.806364 5 Li pz + 123 -1.780727 7 Li s 124 -1.526684 7 Li px + 51 1.328692 4 H s 69 -1.273548 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.934345D-01 + MO Center= -2.3D-01, -1.6D+00, 1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.333855 2 H s 94 -4.253235 6 Li s + 52 4.084630 4 H s 6 -3.343094 1 Li s + 98 2.442918 6 Li s 102 -2.413676 6 Li s + 24 2.372291 1 Li dxx 29 2.368456 1 Li dzz + 53 -1.990229 4 H s 33 -1.955074 2 H s + + Vector 103 Occ=0.000000D+00 E= 6.914257D-01 + MO Center= -3.6D-02, -1.3D+00, 1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.117212 2 H s 52 -2.865330 4 H s + 73 2.109329 5 Li s 131 -2.031561 7 Li s + 123 -1.247912 7 Li s 69 -1.183601 5 Li s + 65 1.172197 5 Li s 127 1.078504 7 Li s + 95 1.006394 6 Li px 15 -0.965467 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.208089D-01 + MO Center= 1.4D-01, -1.3D+00, -5.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.927704 4 H s 94 -2.688925 6 Li s + 32 2.440760 2 H s 14 -1.891879 1 Li s + 97 1.230417 6 Li pz 68 -1.190104 5 Li pz + 65 -1.152561 5 Li s 124 -1.126148 7 Li px + 95 1.083689 6 Li px 123 -0.998202 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.717922D-01 + MO Center= -3.0D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.474570 2 H s 52 -3.267789 4 H s + 7 1.970107 1 Li px 9 -1.852432 1 Li pz + 24 1.501101 1 Li dxx 29 -1.338510 1 Li dzz + 95 1.186783 6 Li px 97 -0.975984 6 Li pz + 57 0.898737 4 H px 33 0.856087 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.065569D-01 + MO Center= 1.1D-01, -1.3D+00, 2.4D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.999886 5 Li s 117 -0.914101 6 Li dzz + 112 0.848813 6 Li dxx 37 -0.825259 2 H px + 123 -0.820345 7 Li s 95 -0.800661 6 Li px + 59 0.752646 4 H pz 97 0.612843 6 Li pz + 33 -0.597719 2 H s 127 -0.558440 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.239836D-01 + MO Center= 1.0D-01, 2.1D-01, 4.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.115080 1 Li s 32 -1.883817 2 H s + 52 -1.823478 4 H s 53 1.648837 4 H s + 33 1.516291 2 H s 98 -1.267147 6 Li s + 14 -1.159896 1 Li s 102 1.084683 6 Li s + 9 0.952758 1 Li pz 27 -0.862061 1 Li dyy + + Vector 108 Occ=0.000000D+00 E= 8.266539D-01 + MO Center= 4.7D-01, 2.8D+00, 4.6D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.306245 6 Li s 98 -1.692315 6 Li s + 6 1.429210 1 Li s 32 -1.343088 2 H s + 53 1.342715 4 H s 52 -1.317929 4 H s + 33 1.250447 2 H s 73 -0.821736 5 Li s + 131 -0.773265 7 Li s 9 0.724816 1 Li pz + + Vector 109 Occ=0.000000D+00 E= 8.484568D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850871 3 H px 154 -0.848746 8 H px + 49 -0.842815 3 H pz 156 0.840610 8 H pz + 69 -0.173424 5 Li s 127 0.171431 7 Li s + 73 -0.103425 5 Li s 131 0.089034 7 Li s + 17 -0.081575 1 Li pz 15 0.080625 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.508663D-01 + MO Center= 6.8D-01, 4.2D+00, 7.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.189278 8 H py 48 1.179187 3 H py + 98 -0.939068 6 Li s 14 -0.537930 1 Li s + 10 0.532126 1 Li s 33 0.461697 2 H s + 53 0.438537 4 H s 52 -0.314244 4 H s + 32 -0.301540 2 H s 6 0.289596 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.850666D-01 + MO Center= -6.3D-02, -1.3D+00, -1.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.588589 5 Li s 33 -1.351986 2 H s + 94 -1.328293 6 Li s 123 1.312752 7 Li s + 53 -1.244651 4 H s 115 1.002105 6 Li dyy + 6 -0.953968 1 Li s 127 0.947932 7 Li s + 69 0.933335 5 Li s 59 0.670461 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.117289D+00 + MO Center= -1.0D+00, -1.0D+00, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.841962 7 Li dyz 137 -0.616634 7 Li dxz + 78 -0.604870 5 Li dxy 136 0.550009 7 Li dxy + 140 -0.529001 7 Li dzz 79 0.484724 5 Li dxz + 77 0.467867 5 Li dxx 81 -0.401179 5 Li dyz + 123 0.395830 7 Li s 145 -0.395992 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.124512D+00 + MO Center= 2.6D-02, -1.1D+00, -8.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.592217 1 Li s 14 -1.575643 1 Li s + 102 1.333406 6 Li s 94 -0.860727 6 Li s + 78 0.700965 5 Li dxy 79 -0.648184 5 Li dxz + 98 -0.625669 6 Li s 10 0.609740 1 Li s + 137 -0.572064 7 Li dxz 77 -0.560426 5 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.126931D+00 + MO Center= -1.6D+00, -9.9D-01, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.283483 2 H s 139 -1.130400 7 Li dyz + 73 -1.047034 5 Li s 137 -0.957670 7 Li dxz + 53 -0.819649 4 H s 131 0.801707 7 Li s + 79 0.730659 5 Li dxz 78 0.703396 5 Li dxy + 143 0.630101 7 Li dxz 32 0.587761 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.129668D+00 + MO Center= 2.0D-01, -9.9D-01, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.322028 5 Li dxy 98 1.149414 6 Li s + 94 1.135907 6 Li s 14 -1.125365 1 Li s + 53 -1.086018 4 H s 131 0.823536 7 Li s + 139 0.809540 7 Li dyz 33 -0.792896 2 H s + 84 -0.649316 5 Li dxy 6 0.636830 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.140953D+00 + MO Center= 5.7D-01, -1.3D+00, 6.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.416370 6 Li s 33 1.370708 2 H s + 107 1.302778 6 Li dxy 53 1.186905 4 H s + 102 1.190701 6 Li s 6 -1.175127 1 Li s + 110 1.153519 6 Li dyz 73 -0.841209 5 Li s + 10 -0.836790 1 Li s 32 0.833143 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.146207D+00 + MO Center= 1.9D-01, -1.3D+00, 2.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.585358 1 Li s 94 -3.155598 6 Li s + 14 -2.703772 1 Li s 123 -2.346561 7 Li s + 65 -2.298546 5 Li s 102 1.974524 6 Li s + 98 -1.788542 6 Li s 33 1.631051 2 H s + 27 -1.283943 1 Li dyy 53 1.278338 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.147893D+00 + MO Center= -3.7D-01, -1.2D+00, -1.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.904591 1 Li s 6 -2.603885 1 Li s + 94 -1.992710 6 Li s 10 -1.567642 1 Li s + 73 -1.444708 5 Li s 131 -1.357725 7 Li s + 115 0.948485 6 Li dyy 27 0.885982 1 Li dyy + 117 0.784848 6 Li dzz 79 0.730767 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.158932D+00 + MO Center= 1.9D-01, -1.2D+00, -3.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.457486 5 Li s 123 -2.088470 7 Li s + 53 -1.170807 4 H s 33 1.002324 2 H s + 82 -0.955357 5 Li dzz 86 -0.934775 5 Li dyy + 83 -0.901857 5 Li dxx 144 0.800886 7 Li dyy + 135 0.786765 7 Li dxx 146 0.717763 7 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.164716D+00 + MO Center= 3.8D-01, -1.3D+00, 3.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.143250 4 H s 33 2.998351 2 H s + 52 -2.218699 4 H s 32 2.045115 2 H s + 69 1.325141 5 Li s 127 -1.217873 7 Li s + 97 -1.198992 6 Li pz 110 -1.166412 6 Li dyz + 65 1.145570 5 Li s 95 1.111409 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.170219D+00 + MO Center= 3.8D-01, -1.3D+00, 1.4D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.908440 5 Li s 123 1.564558 7 Li s + 98 1.500056 6 Li s 33 -1.440105 2 H s + 108 1.443666 6 Li dxz 6 1.367209 1 Li s + 53 -1.364786 4 H s 114 -1.167536 6 Li dxz + 14 -0.894356 1 Li s 10 -0.676133 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.178888D+00 + MO Center= -2.0D-01, -1.1D+00, -3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.047952 7 Li s 73 0.949876 5 Li s + 131 -0.922897 7 Li s 81 0.783716 5 Li dyz + 65 -0.761422 5 Li s 110 0.743365 6 Li dyz + 53 -0.706389 4 H s 107 -0.657752 6 Li dxy + 144 -0.619078 7 Li dyy 136 -0.615246 7 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.182531D+00 + MO Center= -6.7D-01, -1.1D+00, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.409899 6 Li s 33 -1.208791 2 H s + 53 -1.180780 4 H s 6 -1.171244 1 Li s + 94 1.067164 6 Li s 136 1.005746 7 Li dxy + 81 0.907536 5 Li dyz 102 -0.704504 6 Li s + 95 -0.682236 6 Li px 108 -0.679132 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.191355D+00 + MO Center= -8.1D-01, -1.1D+00, -4.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.017506 7 Li s 65 1.851212 5 Li s + 73 -1.585324 5 Li s 131 1.570655 7 Li s + 127 -1.332442 7 Li s 69 1.246943 5 Li s + 32 0.856789 2 H s 13 0.846666 1 Li pz + 11 -0.815693 1 Li px 52 -0.812789 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.198840D+00 + MO Center= -9.5D-01, -1.6D+00, -1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.374132 1 Li s 94 -2.065896 6 Li s + 27 -1.355355 1 Li dyy 53 -1.251378 4 H s + 33 -1.180395 2 H s 10 1.120535 1 Li s + 52 -1.111154 4 H s 14 -1.103916 1 Li s + 65 1.109201 5 Li s 22 1.064596 1 Li dyz + + Vector 126 Occ=0.000000D+00 E= 1.213020D+00 + MO Center= -7.8D-01, -1.5D+00, -8.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.107841 6 Li s 6 -3.228348 1 Li s + 115 -1.804773 6 Li dyy 10 -1.688064 1 Li s + 112 -1.584955 6 Li dxx 117 -1.592506 6 Li dzz + 27 1.343557 1 Li dyy 65 -1.297110 5 Li s + 26 -1.276146 1 Li dxz 98 1.231074 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.245608D+00 + MO Center= -9.9D-01, -1.6D+00, -9.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.563288 5 Li s 123 -1.316551 7 Li s + 19 1.276615 1 Li dxy 22 -1.221886 1 Li dyz + 73 -1.071680 5 Li s 25 -1.039365 1 Li dxy + 28 1.012621 1 Li dyz 131 0.989897 7 Li s + 9 0.787746 1 Li pz 7 -0.761858 1 Li px + + Vector 128 Occ=0.000000D+00 E= 1.295661D+00 + MO Center= -9.0D-01, -1.5D+00, -8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.670512 7 Li s 73 -1.515808 5 Li s + 17 -0.917326 1 Li pz 15 0.875096 1 Li px + 32 0.864492 2 H s 23 -0.849394 1 Li dzz + 52 -0.772340 4 H s 18 0.756296 1 Li dxx + 22 -0.713432 1 Li dyz 19 0.684380 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.318803D+00 + MO Center= -7.5D-01, -1.5D+00, -8.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.730056 7 Li s 14 3.708410 1 Li s + 65 3.698436 5 Li s 94 -2.865867 6 Li s + 6 -2.676618 1 Li s 73 -1.662064 5 Li s + 131 -1.529028 7 Li s 26 1.434566 1 Li dxz + 27 1.399437 1 Li dyy 20 -1.185625 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.339278D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.492868 3 H s 148 -6.490770 8 H s + 49 2.865836 3 H pz 156 2.866986 8 H pz + 47 2.838198 3 H px 154 2.839449 8 H px + 102 -1.643993 6 Li s 14 1.359298 1 Li s + 149 -1.060013 8 H s 42 1.052452 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.397919D+00 + MO Center= -4.2D-01, -1.3D+00, -2.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.404381 7 Li s 65 4.909980 5 Li s + 146 -2.060397 7 Li dzz 144 -1.987109 7 Li dyy + 83 -1.885947 5 Li dxx 86 -1.818232 5 Li dyy + 141 -1.786769 7 Li dxx 88 -1.619597 5 Li dzz + 98 -1.565018 6 Li s 135 -1.396124 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.439640D+00 + MO Center= 1.2D-02, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.769095 5 Li s 123 -9.009078 7 Li s + 83 -3.505872 5 Li dxx 88 -3.349044 5 Li dzz + 86 -3.300977 5 Li dyy 146 3.237599 7 Li dzz + 141 3.088621 7 Li dxx 144 3.035650 7 Li dyy + 82 -2.045224 5 Li dzz 135 1.870749 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.493820D+00 + MO Center= -4.9D-01, -1.2D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.299576 7 Li s 65 11.763502 5 Li s + 94 8.178239 6 Li s 6 8.052179 1 Li s + 141 -4.576382 7 Li dxx 88 -4.389433 5 Li dzz + 144 -4.098856 7 Li dyy 146 -4.097397 7 Li dzz + 83 -3.915770 5 Li dxx 86 -3.931501 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.519236D+00 + MO Center= -4.8D-01, -1.1D+00, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.121516 7 Li s 65 12.692231 5 Li s + 141 4.596823 7 Li dxx 88 -4.469835 5 Li dzz + 146 4.364030 7 Li dzz 83 -4.212423 5 Li dxx + 144 4.148169 7 Li dyy 86 -4.023462 5 Li dyy + 138 2.409013 7 Li dyy 80 -2.331354 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529002D+00 + MO Center= 5.0D-01, -1.3D+00, 3.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.676294 6 Li s 65 -7.754221 5 Li s + 123 -6.948847 7 Li s 112 -6.622258 6 Li dxx + 117 -6.597129 6 Li dzz 6 6.060837 1 Li s + 115 -5.996457 6 Li dyy 109 -3.496324 6 Li dyy + 90 -3.264514 6 Li s 106 -2.921074 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.613355D+00 + MO Center= -7.1D-01, -1.6D+00, -7.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.250991 1 Li s 94 -8.201014 6 Li s + 24 -7.677635 1 Li dxx 29 -7.667986 1 Li dzz + 27 -6.584270 1 Li dyy 21 -3.946964 1 Li dyy + 2 -3.675431 1 Li s 112 3.545725 6 Li dxx + 117 3.513019 6 Li dzz 18 -3.297728 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.241774D+00 + MO Center= 7.1D-01, 4.3D+00, 7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.398925 6 Li s 41 -1.447996 3 H s + 148 -1.395893 8 H s 14 -1.321535 1 Li s + 40 1.129008 3 H s 147 1.115281 8 H s + 42 1.022702 3 H s 149 1.013347 8 H s + 98 -0.663168 6 Li s 33 0.516802 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366598D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.718589 8 H s 41 3.696699 3 H s + 102 3.337837 6 Li s 14 -2.143587 1 Li s + 149 2.015512 8 H s 42 -1.987446 3 H s + 150 -1.469809 8 H s 43 1.416123 3 H s + 147 1.107509 8 H s 40 -1.092074 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.396768D+00 + MO Center= 7.4D-02, -1.5D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.960231 4 H s 32 3.921916 2 H s + 51 -2.131992 4 H s 31 -2.080701 2 H s + 50 1.193142 4 H s 30 1.163516 2 H s + 68 -1.001711 5 Li pz 124 -0.978082 7 Li px + 95 0.858977 6 Li px 112 -0.816799 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.423958D+00 + MO Center= 3.4D-02, -1.5D+00, 4.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.103376 2 H s 52 -3.946491 4 H s + 31 -2.112800 2 H s 51 2.055326 4 H s + 30 1.188420 2 H s 50 -1.158351 4 H s + 95 1.120398 6 Li px 97 -1.054195 6 Li pz + 124 -0.932757 7 Li px 68 0.910396 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230712D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.639696 6 Li s 41 -0.553126 3 H s + 148 -0.548433 8 H s 46 -0.525088 3 H pz + 153 0.525119 8 H pz 44 -0.519998 3 H px + 151 0.520098 8 H px 49 0.390077 3 H pz + 156 -0.391003 8 H pz 47 0.386313 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540610D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.961709 5 Li s 131 -0.954847 7 Li s + 44 0.592620 3 H px 151 0.593933 8 H px + 46 -0.586960 3 H pz 153 -0.588188 8 H pz + 15 -0.341077 1 Li px 17 0.341877 1 Li pz + 47 -0.285150 3 H px 154 -0.285245 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.559790D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.117037 6 Li s 45 -0.839543 3 H py + 152 -0.834861 8 H py 33 -0.798118 2 H s + 53 -0.783374 4 H s 48 0.412699 3 H py + 155 0.410263 8 H py 94 0.321086 6 Li s + 99 -0.298561 6 Li px 101 -0.290103 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.706222D+00 + MO Center= -8.5D-03, -1.5D+00, 6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.896205 2 H py 55 -0.854662 4 H py + 52 0.657142 4 H s 32 -0.644622 2 H s + 38 -0.571682 2 H py 58 0.546684 4 H py + 131 0.354797 7 Li s 33 -0.338457 2 H s + 73 -0.339546 5 Li s 53 0.310173 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.734441D+00 + MO Center= 9.8D-02, -1.4D+00, -3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.902872 4 H py 35 0.862095 2 H py + 52 -0.802606 4 H s 32 -0.748291 2 H s + 58 -0.597310 4 H py 53 -0.576461 4 H s + 33 -0.572180 2 H s 38 -0.568892 2 H py + 14 0.498078 1 Li s 68 0.394698 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.825808D+00 + MO Center= 1.5D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.515803 1 Li s 54 -0.895909 4 H px + 36 -0.768571 2 H pz 57 0.674947 4 H px + 7 0.633366 1 Li px 10 -0.632711 1 Li s + 52 -0.588392 4 H s 39 0.578732 2 H pz + 9 0.533600 1 Li pz 102 0.480002 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.842470D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645995 3 H px 151 -0.644486 8 H px + 46 -0.639798 3 H pz 153 0.638276 8 H pz + 47 -0.469047 3 H px 154 0.467980 8 H px + 49 0.464557 3 H pz 156 -0.463462 8 H pz + 69 0.055634 5 Li s 73 0.053085 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843784D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910664 8 H py 45 0.905622 3 H py + 48 -0.659234 3 H py 155 0.662342 8 H py + 98 0.214606 6 Li s 10 -0.189867 1 Li s + 6 -0.110719 1 Li s 14 0.102515 1 Li s + 73 -0.082607 5 Li s 131 -0.075057 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.845137D+00 + MO Center= -1.1D-01, -1.5D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.955146 2 H pz 32 0.933294 2 H s + 52 -0.848127 4 H s 54 -0.840190 4 H px + 9 -0.750661 1 Li pz 39 -0.738006 2 H pz + 7 0.659912 1 Li px 57 0.649631 4 H px + 131 0.599242 7 Li s 73 -0.583396 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.980104D+00 + MO Center= -4.2D-01, -1.5D+00, 4.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.387569 7 Li s 34 -1.056018 2 H px + 37 0.947597 2 H px 65 -0.817256 5 Li s + 56 0.728375 4 H pz 59 -0.654823 4 H pz + 94 -0.482882 6 Li s 144 -0.400815 7 Li dyy + 73 0.384789 5 Li s 95 0.347805 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.988226D+00 + MO Center= 5.0D-01, -1.5D+00, -3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.546864 6 Li s 65 -1.338109 5 Li s + 56 0.984668 4 H pz 123 -0.970074 7 Li s + 59 -0.891322 4 H pz 115 -0.721500 6 Li dyy + 34 0.611841 2 H px 112 -0.586836 6 Li dxx + 37 -0.548503 2 H px 6 0.525531 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.312242D+00 + MO Center= -7.7D-02, -1.2D+00, -2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.038996 6 Li s 65 3.007856 5 Li s + 123 2.818723 7 Li s 6 -1.467519 1 Li s + 89 -0.928840 6 Li s 60 -0.894938 5 Li s + 118 -0.830198 7 Li s 86 -0.758199 5 Li dyy + 83 -0.738823 5 Li dxx 115 -0.739278 6 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.335868D+00 + MO Center= -7.5D-01, -9.9D-01, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.388670 7 Li s 65 3.270915 5 Li s + 118 1.150593 7 Li s 60 -1.122737 5 Li s + 73 1.094884 5 Li s 131 -1.081123 7 Li s + 119 -0.902913 7 Li s 61 0.885157 5 Li s + 144 0.871057 7 Li dyy 146 0.869140 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.369438D+00 + MO Center= -6.8D-01, -1.4D+00, -6.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.127862 1 Li s 65 1.615406 5 Li s + 123 1.607520 7 Li s 1 -1.191234 1 Li s + 102 -0.998286 6 Li s 2 0.986812 1 Li s + 94 -0.877730 6 Li s 27 -0.786634 1 Li dyy + 29 -0.745479 1 Li dzz 24 -0.740919 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.423713D+00 + MO Center= 7.0D-02, -1.5D+00, 8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.940847 1 Li s 94 2.734117 6 Li s + 89 -1.152712 6 Li s 90 1.003298 6 Li s + 1 -0.946038 1 Li s 27 -0.777625 1 Li dyy + 24 -0.769729 1 Li dxx 29 -0.768317 1 Li dzz + 2 0.722693 1 Li s 106 -0.719959 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.034439D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631457 3 H s 148 -1.629993 8 H s + 102 -1.056252 6 Li s 49 0.943407 3 H pz + 156 0.943255 8 H pz 47 0.934332 3 H px + 154 0.934171 8 H px 46 -0.829565 3 H pz + 153 -0.829423 8 H pz 44 -0.821597 3 H px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.782294D+00 + MO Center= -3.0D+00, -9.8D-01, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586901 7 Li s 119 0.437355 7 Li s + 123 0.074306 7 Li s 131 -0.054917 7 Li s + 141 -0.035947 7 Li dxx 146 -0.033519 7 Li dzz + 144 -0.031903 7 Li dyy 33 0.031023 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781602D+00 + MO Center= 1.6D+00, -9.7D-01, -3.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586879 5 Li s 61 0.437406 5 Li s + 65 0.073114 5 Li s 73 -0.055399 5 Li s + 88 -0.035748 5 Li dzz 83 -0.033185 5 Li dxx + 86 -0.031626 5 Li dyy 53 0.029694 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.772273D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587274 6 Li s 90 0.434991 6 Li s + 94 0.079676 6 Li s 112 -0.042785 6 Li dxx + 117 -0.042204 6 Li dzz 115 -0.036218 6 Li dyy + 102 -0.031683 6 Li s 33 0.027596 2 H s + 53 0.025582 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.751282D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587377 1 Li s 2 0.433229 1 Li s + 6 0.098347 1 Li s 14 -0.047707 1 Li s + 24 -0.047673 1 Li dxx 29 -0.047691 1 Li dzz + 27 -0.040529 1 Li dyy 10 0.028859 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.407411D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247302 3 H s 148 0.247240 8 H s + 42 0.188272 3 H s 149 0.186561 8 H s + 40 0.181987 3 H s 147 0.181885 8 H s + 102 0.088218 6 Li s 98 0.047608 6 Li s + 33 -0.030603 2 H s 53 -0.030091 4 H s + + Vector 6 Occ=1.000000D+00 E=-2.899314D-01 + MO Center= 4.1D-02, -1.4D+00, -4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.322144 4 H s 32 0.316935 2 H s + 6 0.171977 1 Li s 51 0.170384 4 H s + 94 0.169717 6 Li s 31 0.165216 2 H s + 50 0.117097 4 H s 30 0.113747 2 H s + 65 0.096097 5 Li s 98 0.092205 6 Li s + + Vector 7 Occ=1.000000D+00 E=-2.630671D-01 + MO Center= -1.5D-02, -1.4D+00, 1.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.355845 2 H s 52 -0.344045 4 H s + 31 0.189285 2 H s 51 -0.185580 4 H s + 65 -0.136819 5 Li s 123 0.136785 7 Li s + 30 0.125825 2 H s 50 -0.123159 4 H s + 61 0.057312 5 Li s 119 -0.056263 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.582565D-01 + MO Center= -5.0D-01, -7.6D-01, -1.4D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.497786 5 Li s 65 0.447747 5 Li s + 127 0.422081 7 Li s 123 0.381814 7 Li s + 102 -0.253206 6 Li s 53 -0.226059 4 H s + 68 -0.195218 5 Li pz 33 -0.183903 2 H s + 73 0.181453 5 Li s 124 -0.163333 7 Li px + + Vector 9 Occ=0.000000D+00 E=-1.551487D-01 + MO Center= -1.3D+00, -7.4D-01, -4.0D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.633903 7 Li s 73 0.610558 5 Li s + 127 -0.459691 7 Li s 123 -0.447067 7 Li s + 69 0.395055 5 Li s 65 0.382132 5 Li s + 33 0.255525 2 H s 15 -0.250558 1 Li px + 17 0.247058 1 Li pz 53 -0.227228 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.461310D-01 + MO Center= 1.7D+00, -1.3D+00, 1.7D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.760066 6 Li s 102 0.398195 6 Li s + 14 -0.386729 1 Li s 94 0.289427 6 Li s + 10 -0.250986 1 Li s 6 -0.179984 1 Li s + 95 0.139560 6 Li px 53 -0.138313 4 H s + 33 -0.133402 2 H s 97 0.133863 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.269003D-01 + MO Center= -5.1D-01, -2.4D+00, -5.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801360 1 Li s 10 0.653055 1 Li s + 102 -0.342393 6 Li s 100 -0.229956 6 Li py + 53 -0.226331 4 H s 33 -0.223414 2 H s + 73 -0.195949 5 Li s 131 -0.183714 7 Li s + 98 0.166273 6 Li s 71 -0.155634 5 Li py + + Vector 12 Occ=0.000000D+00 E=-1.209504D-01 + MO Center= -6.9D-01, -7.3D-01, -7.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.786431 1 Li s 10 0.583136 1 Li s + 73 -0.381835 5 Li s 131 -0.371303 7 Li s + 53 -0.218010 4 H s 100 0.216248 6 Li py + 33 -0.213108 2 H s 70 -0.182515 5 Li px + 6 0.174199 1 Li s 130 -0.170999 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.085874D-01 + MO Center= 4.1D-02, -9.6D-01, 3.9D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.676968 7 Li s 53 -0.666656 4 H s + 73 0.662282 5 Li s 33 0.643752 2 H s + 101 -0.414297 6 Li pz 99 0.405478 6 Li px + 17 0.341229 1 Li pz 15 -0.328099 1 Li px + 70 0.243454 5 Li px 130 -0.235848 7 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.030488D-01 + MO Center= -5.2D-01, -1.4D+00, -5.0D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.458740 5 Li py 129 -0.450253 7 Li py + 99 -0.186732 6 Li px 101 0.177943 6 Li pz + 70 -0.171305 5 Li px 130 0.167762 7 Li pz + 125 -0.163312 7 Li py 67 0.160613 5 Li py + 65 0.105578 5 Li s 69 0.104797 5 Li s + + Vector 15 Occ=0.000000D+00 E=-9.198047D-02 + MO Center= 5.3D-01, -7.3D-01, 5.8D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.378928 6 Li s 14 -2.105132 1 Li s + 100 0.861441 6 Li py 43 -0.731153 3 H s + 150 0.645944 8 H s 12 -0.422048 1 Li py + 103 -0.381680 6 Li px 105 -0.364742 6 Li pz + 104 0.344886 6 Li py 15 -0.326406 1 Li px + + Vector 16 Occ=0.000000D+00 E=-8.810277D-02 + MO Center= 2.4D-02, -9.0D-01, 6.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.654171 6 Li s 33 -1.148169 2 H s + 53 -1.109012 4 H s 14 -0.925412 1 Li s + 69 0.543161 5 Li s 72 0.539991 5 Li pz + 127 0.535499 7 Li s 128 0.531745 7 Li px + 99 -0.437703 6 Li px 101 -0.398694 6 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.606540D-02 + MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.881549 5 Li s 131 -1.855673 7 Li s + 53 -1.333694 4 H s 33 1.299853 2 H s + 101 -0.845811 6 Li pz 99 0.807855 6 Li px + 17 0.526132 1 Li pz 70 -0.514589 5 Li px + 15 -0.509640 1 Li px 130 0.493715 7 Li pz + + Vector 18 Occ=0.000000D+00 E=-7.421274D-02 + MO Center= 4.2D-02, -8.6D-01, 4.5D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.717077 6 Li s 73 -2.625484 5 Li s + 131 -2.428336 7 Li s 14 1.616145 1 Li s + 150 0.801480 8 H s 12 -0.785032 1 Li py + 43 -0.739118 3 H s 76 -0.687332 5 Li pz + 132 -0.656370 7 Li px 103 -0.635973 6 Li px + + Vector 19 Occ=0.000000D+00 E=-6.887855D-02 + MO Center= -7.2D-01, -1.0D+00, -7.2D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.930881 1 Li s 102 -4.079949 6 Li s + 15 1.326580 1 Li px 17 1.264761 1 Li pz + 73 -1.012486 5 Li s 131 -0.998419 7 Li s + 33 -0.978961 2 H s 53 -0.904974 4 H s + 43 0.791179 3 H s 150 -0.670152 8 H s + + Vector 20 Occ=0.000000D+00 E=-6.736418D-02 + MO Center= 1.7D+00, 8.1D-02, 1.7D+00, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.787489 6 Li s 14 -6.612462 1 Li s + 103 -1.025955 6 Li px 105 -1.005532 6 Li pz + 150 1.009242 8 H s 10 -0.894509 1 Li s + 15 -0.883899 1 Li px 43 -0.854125 3 H s + 17 -0.718547 1 Li pz 98 -0.653066 6 Li s + + Vector 21 Occ=0.000000D+00 E=-6.246889D-02 + MO Center= -8.4D-02, 1.9D-01, -2.0D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.868179 6 Li s 73 -2.979408 5 Li s + 131 -2.739976 7 Li s 98 2.696942 6 Li s + 33 -1.719399 2 H s 53 -1.708436 4 H s + 43 -1.310117 3 H s 101 -0.932002 6 Li pz + 150 0.924792 8 H s 99 -0.914695 6 Li px + + Vector 22 Occ=0.000000D+00 E=-5.726492D-02 + MO Center= 6.1D-01, -3.8D-01, 5.3D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.210037 5 Li s 131 -5.069231 7 Li s + 105 1.722510 6 Li pz 103 -1.648619 6 Li px + 76 1.508404 5 Li pz 132 -1.491951 7 Li px + 101 1.299103 6 Li pz 99 -1.268411 6 Li px + 128 -0.869749 7 Li px 72 0.854941 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-5.344098D-02 + MO Center= -6.4D-01, -1.4D+00, -5.2D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.252769 6 Li s 131 -2.034199 7 Li s + 14 -1.585692 1 Li s 73 -1.488243 5 Li s + 10 -1.388230 1 Li s 103 -1.016344 6 Li px + 105 -0.899359 6 Li pz 69 0.458635 5 Li s + 150 0.416383 8 H s 104 0.411151 6 Li py + + Vector 24 Occ=0.000000D+00 E=-5.113298D-02 + MO Center= 1.7D+00, -5.4D-01, 1.5D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.370894 6 Li s 14 -12.567761 1 Li s + 98 3.384821 6 Li s 10 -2.976956 1 Li s + 103 -2.949784 6 Li px 105 -2.837927 6 Li pz + 15 -2.202830 1 Li px 17 -1.938848 1 Li pz + 150 1.703104 8 H s 43 -1.689920 3 H s + + Vector 25 Occ=0.000000D+00 E=-4.859301D-02 + MO Center= -1.5D+00, -2.1D-01, -1.4D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.505649 5 Li s 131 -3.354587 7 Li s + 76 1.391930 5 Li pz 132 -1.322474 7 Li px + 127 -1.239508 7 Li s 69 1.226163 5 Li s + 103 -0.933623 6 Li px 72 0.926442 5 Li pz + 128 -0.925694 7 Li px 105 0.833620 6 Li pz + + Vector 26 Occ=0.000000D+00 E=-4.731532D-02 + MO Center= -1.8D+00, -2.0D+00, -2.2D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.977073 1 Li s 73 -3.331282 5 Li s + 10 3.028306 1 Li s 131 -2.648647 7 Li s + 102 -2.438554 6 Li s 74 1.188815 5 Li px + 16 1.095702 1 Li py 134 1.055046 7 Li pz + 33 -0.994208 2 H s 53 -0.932303 4 H s + + Vector 27 Occ=0.000000D+00 E=-4.452991D-02 + MO Center= -5.7D-01, -2.2D+00, -4.3D-01, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.034218 5 Li s 131 -6.777862 7 Li s + 105 1.742480 6 Li pz 17 1.559593 1 Li pz + 103 -1.520679 6 Li px 15 -1.384666 1 Li px + 75 -1.134362 5 Li py 69 1.080462 5 Li s + 127 -1.080225 7 Li s 133 1.076347 7 Li py + + Vector 28 Occ=0.000000D+00 E=-4.239813D-02 + MO Center= 2.8D-01, -1.1D+00, 3.6D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.034456 5 Li s 131 -6.001217 7 Li s + 103 -2.079895 6 Li px 105 1.976962 6 Li pz + 76 1.662090 5 Li pz 132 -1.654993 7 Li px + 134 1.016453 7 Li pz 74 -0.989763 5 Li px + 133 -0.565341 7 Li py 75 0.560163 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.612860D-02 + MO Center= -1.1D+00, -1.7D+00, -1.0D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.586940 6 Li s 73 -10.001504 5 Li s + 131 -9.458570 7 Li s 14 7.925838 1 Li s + 16 3.029441 1 Li py 76 -2.447190 5 Li pz + 98 2.406741 6 Li s 132 -2.313304 7 Li px + 105 -1.415676 6 Li pz 103 -1.332325 6 Li px + + Vector 30 Occ=0.000000D+00 E=-3.569321D-02 + MO Center= 5.6D-01, -5.1D-01, 6.6D-01, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.510661 1 Li s 102 -13.527529 6 Li s + 73 -10.483644 5 Li s 131 -7.427211 7 Li s + 10 3.979695 1 Li s 15 3.737048 1 Li px + 103 2.807400 6 Li px 105 2.692439 6 Li pz + 17 2.355823 1 Li pz 16 2.296295 1 Li py + + Vector 31 Occ=0.000000D+00 E=-3.217963D-02 + MO Center= -3.9D-01, -1.5D+00, -4.6D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.772863 1 Li s 73 -12.534115 5 Li s + 131 -9.017819 7 Li s 102 -5.724056 6 Li s + 15 4.570404 1 Li px 10 4.033376 1 Li s + 98 -3.575160 6 Li s 76 -3.229330 5 Li pz + 17 2.942015 1 Li pz 132 -2.816178 7 Li px + + Vector 32 Occ=0.000000D+00 E=-3.027833D-02 + MO Center= -1.8D+00, -1.7D+00, -1.4D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.755121 1 Li s 131 -5.586102 7 Li s + 73 -3.173616 5 Li s 132 -2.543631 7 Li px + 17 2.507031 1 Li pz 76 -2.189587 5 Li pz + 16 1.755225 1 Li py 15 1.488941 1 Li px + 69 1.393674 5 Li s 102 1.251209 6 Li s + + Vector 33 Occ=0.000000D+00 E=-2.600119D-02 + MO Center= -1.5D-01, -7.9D-01, -1.1D+00, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 56.402851 5 Li s 131 -52.716269 7 Li s + 15 -24.698913 1 Li px 17 23.357796 1 Li pz + 74 -10.464428 5 Li px 134 9.491602 7 Li pz + 14 -8.574335 1 Li s 76 7.196332 5 Li pz + 132 -6.574428 7 Li px 102 4.807108 6 Li s + + Vector 34 Occ=0.000000D+00 E=-2.515344D-02 + MO Center= -3.4D-01, -1.8D+00, 1.5D-01, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.385421 5 Li s 131 -25.592730 7 Li s + 15 -9.986676 1 Li px 14 -9.511004 1 Li s + 17 8.390733 1 Li pz 103 -6.391373 6 Li px + 102 5.621678 6 Li s 76 4.847259 5 Li pz + 105 4.548233 6 Li pz 132 -4.483750 7 Li px + + Vector 35 Occ=0.000000D+00 E=-2.453242D-02 + MO Center= -2.0D-01, -5.0D-01, 7.0D-01, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.470752 1 Li s 131 -17.216213 7 Li s + 73 -8.597724 5 Li s 98 5.257058 6 Li s + 102 4.262436 6 Li s 134 3.848963 7 Li pz + 132 -3.451451 7 Li px 33 -3.374388 2 H s + 53 -2.973990 4 H s 74 2.892539 5 Li px + + Vector 36 Occ=0.000000D+00 E=-2.411633D-02 + MO Center= -7.8D-01, -3.9D-01, -1.6D+00, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 48.226602 1 Li s 102 -44.740260 6 Li s + 17 9.092728 1 Li pz 131 -9.054945 7 Li s + 105 8.289430 6 Li pz 73 6.235135 5 Li s + 103 6.210533 6 Li px 15 4.309658 1 Li px + 16 2.696799 1 Li py 43 -2.479674 3 H s + + Vector 37 Occ=0.000000D+00 E=-2.200174D-02 + MO Center= -1.5D+00, -1.7D+00, -1.4D+00, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.008186 5 Li s 131 -32.251451 7 Li s + 17 20.484369 1 Li pz 15 -18.718426 1 Li px + 74 -6.993655 5 Li px 134 6.801739 7 Li pz + 102 -5.524601 6 Li s 14 3.732052 1 Li s + 103 3.173012 6 Li px 53 -2.735491 4 H s + + Vector 38 Occ=0.000000D+00 E=-2.076516D-02 + MO Center= 1.0D+00, -1.0D+00, 1.2D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 21.760505 7 Li s 14 -19.543511 1 Li s + 102 -18.115369 6 Li s 73 14.993403 5 Li s + 98 6.758093 6 Li s 134 -5.051637 7 Li pz + 10 -4.751429 1 Li s 103 4.187810 6 Li px + 105 4.203723 6 Li pz 74 -3.743790 5 Li px + + Vector 39 Occ=0.000000D+00 E=-1.723309D-02 + MO Center= -5.9D-01, 1.2D-02, -7.3D-01, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.294686 1 Li s 131 -20.684233 7 Li s + 73 -17.850960 5 Li s 102 10.095482 6 Li s + 134 4.478732 7 Li pz 10 -4.423555 1 Li s + 132 -4.117526 7 Li px 16 3.986154 1 Li py + 74 3.975626 5 Li px 76 -3.949367 5 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.205444D-02 + MO Center= -2.7D-01, -1.9D-01, -1.6D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.518430 5 Li s 131 -11.369250 7 Li s + 69 -6.216563 5 Li s 127 6.121769 7 Li s + 15 -4.952402 1 Li px 17 4.924204 1 Li pz + 11 4.650329 1 Li px 13 -4.633370 1 Li pz + 134 3.007999 7 Li pz 74 -2.941507 5 Li px + + Vector 41 Occ=0.000000D+00 E=-1.111247D-02 + MO Center= -7.5D-01, -3.8D-01, -8.4D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.491260 1 Li s 131 -10.662726 7 Li s + 73 -9.404408 5 Li s 10 -5.558018 1 Li s + 98 4.108301 6 Li s 102 4.001767 6 Li s + 17 2.774070 1 Li pz 132 -2.242350 7 Li px + 15 2.199929 1 Li px 13 -2.075212 1 Li pz + + Vector 42 Occ=0.000000D+00 E=-2.654359D-03 + MO Center= -1.9D-01, -1.9D+00, -3.0D-01, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.431346 1 Li s 102 -4.777685 6 Li s + 16 -0.973394 1 Li py 105 0.939157 6 Li pz + 103 0.932844 6 Li px 100 0.847594 6 Li py + 53 0.780978 4 H s 17 0.775462 1 Li pz + 12 0.768182 1 Li py 15 0.730644 1 Li px + + Vector 43 Occ=0.000000D+00 E= 4.452761D-03 + MO Center= 1.2D+00, 6.9D-02, 9.9D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -26.439337 6 Li s 14 26.098328 1 Li s + 103 4.715676 6 Li px 105 4.503623 6 Li pz + 69 3.746627 5 Li s 127 3.080310 7 Li s + 53 -3.061216 4 H s 15 2.982658 1 Li px + 98 2.834722 6 Li s 17 2.540510 1 Li pz + + Vector 44 Occ=0.000000D+00 E= 9.155990D-03 + MO Center= -1.0D+00, -6.0D-01, -1.1D+00, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.467256 6 Li s 14 -7.445615 1 Li s + 73 -4.253567 5 Li s 17 -3.767163 1 Li pz + 10 2.817514 1 Li s 98 2.497423 6 Li s + 131 2.492483 7 Li s 128 -2.024973 7 Li px + 72 -1.884044 5 Li pz 127 -1.814741 7 Li s + + Vector 45 Occ=0.000000D+00 E= 1.017273D-02 + MO Center= -1.3D+00, -2.8D+00, -1.0D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.504637 5 Li s 131 -3.315428 7 Li s + 127 3.065206 7 Li s 69 -2.956725 5 Li s + 105 2.619893 6 Li pz 33 -2.576620 2 H s + 53 2.276976 4 H s 102 -2.164522 6 Li s + 103 -1.833477 6 Li px 14 1.816694 1 Li s + + Vector 46 Occ=0.000000D+00 E= 1.118078D-02 + MO Center= -4.2D-01, -2.7D+00, -4.5D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.730945 5 Li s 131 -28.534271 7 Li s + 15 -15.133240 1 Li px 17 14.822861 1 Li pz + 33 -5.527754 2 H s 53 5.474430 4 H s + 74 -5.003825 5 Li px 134 4.923502 7 Li pz + 69 -4.566090 5 Li s 127 4.375835 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.479222D-02 + MO Center= -9.2D-01, -6.8D-02, -6.7D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.670535 5 Li s 131 -19.212144 7 Li s + 17 7.393725 1 Li pz 15 -7.276503 1 Li px + 134 3.312648 7 Li pz 74 -3.278755 5 Li px + 33 -2.964106 2 H s 53 2.929687 4 H s + 69 -2.871322 5 Li s 76 2.759742 5 Li pz + + Vector 48 Occ=0.000000D+00 E= 1.838310D-02 + MO Center= 5.8D-01, -1.3D+00, 6.0D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.138121 1 Li s 131 -21.446166 7 Li s + 73 -20.311855 5 Li s 102 19.943394 6 Li s + 98 -5.735688 6 Li s 132 -5.084755 7 Li px + 76 -5.019777 5 Li pz 134 2.939289 7 Li pz + 74 2.631171 5 Li px 16 2.577699 1 Li py + + Vector 49 Occ=0.000000D+00 E= 2.287733D-02 + MO Center= -8.2D-01, -9.5D-01, -7.1D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 44.722764 1 Li s 102 -36.389166 6 Li s + 98 7.362879 6 Li s 17 6.551069 1 Li pz + 103 6.312483 6 Li px 10 -6.076505 1 Li s + 15 6.092418 1 Li px 105 5.985660 6 Li pz + 131 -4.040980 7 Li s 73 -3.518136 5 Li s + + Vector 50 Occ=0.000000D+00 E= 2.706546D-02 + MO Center= -2.6D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.455987 6 Li s 131 -5.165359 7 Li s + 73 -4.318817 5 Li s 14 2.045465 1 Li s + 100 1.741050 6 Li py 98 1.704144 6 Li s + 15 -1.353917 1 Li px 129 -1.302263 7 Li py + 71 -1.277900 5 Li py 105 -1.280830 6 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.013378D-02 + MO Center= -3.1D-01, -1.1D+00, -1.5D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.060919 7 Li s 73 7.850576 5 Li s + 105 3.201637 6 Li pz 103 -3.008843 6 Li px + 69 -2.658402 5 Li s 127 2.597408 7 Li s + 132 -2.549477 7 Li px 76 2.503176 5 Li pz + 101 -2.066826 6 Li pz 99 1.982376 6 Li px + + Vector 52 Occ=0.000000D+00 E= 3.300445D-02 + MO Center= -3.5D-01, -1.5D+00, -1.0D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 39.669143 5 Li s 131 -37.226108 7 Li s + 15 -16.737582 1 Li px 17 16.743008 1 Li pz + 53 -6.722351 4 H s 74 -6.499415 5 Li px + 134 6.010103 7 Li pz 33 5.396659 2 H s + 76 4.596034 5 Li pz 132 -4.224397 7 Li px + + Vector 53 Occ=0.000000D+00 E= 3.588685D-02 + MO Center= -8.7D-01, -2.4D+00, -2.6D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.028185 1 Li s 131 -14.501499 7 Li s + 102 -8.110859 6 Li s 33 4.505084 2 H s + 73 -4.181430 5 Li s 17 3.982527 1 Li pz + 98 -3.171692 6 Li s 134 3.036438 7 Li pz + 53 2.775742 4 H s 10 -2.045851 1 Li s + + Vector 54 Occ=0.000000D+00 E= 4.955079D-02 + MO Center= -1.3D+00, -9.3D-01, -1.2D+00, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.130344 1 Li s 131 -14.878013 7 Li s + 73 -14.083695 5 Li s 10 -8.871740 1 Li s + 127 4.871853 7 Li s 69 4.624046 5 Li s + 134 3.524519 7 Li pz 33 -3.489487 2 H s + 74 3.334358 5 Li px 53 -3.052520 4 H s + + Vector 55 Occ=0.000000D+00 E= 5.300749D-02 + MO Center= -1.9D-01, -1.5D+00, -1.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 9.155127 6 Li s 33 -8.156459 2 H s + 53 -7.739935 4 H s 102 -4.124260 6 Li s + 131 3.294398 7 Li s 10 -3.056170 1 Li s + 73 2.725227 5 Li s 99 -2.496725 6 Li px + 101 -2.439258 6 Li pz 14 -2.406515 1 Li s + + Vector 56 Occ=0.000000D+00 E= 6.327242D-02 + MO Center= -9.2D-03, -9.6D-01, -1.4D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.732892 2 H s 53 -5.358169 4 H s + 69 4.604929 5 Li s 127 -4.334050 7 Li s + 73 -2.111310 5 Li s 72 1.801808 5 Li pz + 128 -1.702902 7 Li px 70 -1.396961 5 Li px + 130 1.314794 7 Li pz 32 -1.301741 2 H s + + Vector 57 Occ=0.000000D+00 E= 7.362464D-02 + MO Center= -5.6D-01, -1.1D+00, -6.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.238601 4 H s 33 7.165096 2 H s + 10 -6.293353 1 Li s 14 4.029566 1 Li s + 11 -2.240013 1 Li px 13 -2.039362 1 Li pz + 94 -1.779068 6 Li s 73 -1.734591 5 Li s + 131 -1.633029 7 Li s 69 -1.577039 5 Li s + + Vector 58 Occ=0.000000D+00 E= 8.209485D-02 + MO Center= 1.9D-01, 1.4D+00, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.302436 6 Li s 73 -5.554818 5 Li s + 53 4.787637 4 H s 33 4.595910 2 H s + 14 -4.517438 1 Li s 131 -3.395603 7 Li s + 150 -3.404896 8 H s 43 3.013696 3 H s + 127 -2.988480 7 Li s 103 -2.596672 6 Li px + + Vector 59 Occ=0.000000D+00 E= 8.506923D-02 + MO Center= -5.9D-01, -1.4D+00, -5.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.722490 7 Li s 73 -7.492897 5 Li s + 69 5.531005 5 Li s 127 -5.031266 7 Li s + 13 4.535575 1 Li pz 11 -4.109073 1 Li px + 15 4.080239 1 Li px 17 -3.952426 1 Li pz + 70 -2.119237 5 Li px 130 2.075164 7 Li pz + + Vector 60 Occ=0.000000D+00 E= 9.271924D-02 + MO Center= 2.1D-01, 1.2D+00, 1.8D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.886594 1 Li s 102 -9.696383 6 Li s + 98 -4.045239 6 Li s 43 -3.389609 3 H s + 10 3.357493 1 Li s 150 3.349731 8 H s + 42 1.799801 3 H s 149 -1.780725 8 H s + 17 1.584202 1 Li pz 99 1.534129 6 Li px + + Vector 61 Occ=0.000000D+00 E= 9.918664D-02 + MO Center= -4.2D-01, -1.1D+00, -3.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.089535 2 H s 53 -3.909948 4 H s + 69 1.441752 5 Li s 127 -1.347658 7 Li s + 73 -1.112510 5 Li s 131 0.859269 7 Li s + 72 0.603814 5 Li pz 142 0.590280 7 Li dxy + 87 -0.579506 5 Li dyz 95 0.578919 6 Li px + + Vector 62 Occ=0.000000D+00 E= 1.173672D-01 + MO Center= -7.6D-01, -1.3D+00, -7.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.411221 7 Li s 69 4.388537 5 Li s + 33 4.051474 2 H s 53 -3.485069 4 H s + 73 -3.447631 5 Li s 131 3.242054 7 Li s + 11 -2.790798 1 Li px 13 2.712125 1 Li pz + 15 1.509346 1 Li px 17 -1.501080 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.245458D-01 + MO Center= -3.9D-02, -1.4D+00, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.228798 1 Li s 33 -3.973881 2 H s + 53 -3.762698 4 H s 94 1.516793 6 Li s + 13 1.407171 1 Li pz 14 -1.227467 1 Li s + 95 -1.131218 6 Li px 102 -1.135231 6 Li s + 131 1.134152 7 Li s 11 1.071802 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.323832D-01 + MO Center= -1.3D-02, -1.2D+00, -5.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.732361 2 H s 53 -4.646260 4 H s + 11 1.872507 1 Li px 13 -1.787922 1 Li pz + 69 -1.070160 5 Li s 127 0.936275 7 Li s + 65 0.861523 5 Li s 97 -0.858278 6 Li pz + 123 -0.832928 7 Li s 86 0.805186 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 1.340354D-01 + MO Center= -8.4D-01, -1.2D+00, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.270628 4 H s 33 1.563781 2 H s + 98 -1.219196 6 Li s 127 -1.049769 7 Li s + 69 -0.864238 5 Li s 144 0.697756 7 Li dyy + 102 -0.673143 6 Li s 14 0.660935 1 Li s + 7 -0.616285 1 Li px 9 -0.611676 1 Li pz + + Vector 66 Occ=0.000000D+00 E= 1.462238D-01 + MO Center= -7.2D-01, -1.0D+00, -6.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.287217 4 H s 33 3.092388 2 H s + 98 -2.882824 6 Li s 10 1.482591 1 Li s + 84 1.145036 5 Li dxy 145 1.145046 7 Li dyz + 69 -0.988606 5 Li s 127 -0.910377 7 Li s + 102 -0.885039 6 Li s 94 -0.871342 6 Li s + + Vector 67 Occ=0.000000D+00 E= 1.690825D-01 + MO Center= -3.9D-01, -1.0D+00, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.008159 6 Li s 14 -2.782378 1 Li s + 10 2.080272 1 Li s 98 -2.051802 6 Li s + 142 -0.899050 7 Li dxy 87 -0.865385 5 Li dyz + 53 0.851661 4 H s 33 0.793902 2 H s + 103 -0.756868 6 Li px 105 -0.751332 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 1.776230D-01 + MO Center= 1.7D-01, -1.3D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.355907 2 H s 53 -1.322038 4 H s + 52 -1.066333 4 H s 87 -1.033936 5 Li dyz + 32 1.015086 2 H s 116 -0.994954 6 Li dyz + 142 0.974061 7 Li dxy 113 0.963366 6 Li dxy + 73 -0.872104 5 Li s 131 0.765901 7 Li s + + Vector 69 Occ=0.000000D+00 E= 2.026840D-01 + MO Center= -1.1D-01, -1.2D+00, -9.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.550313 7 Li s 69 2.473132 5 Li s + 10 -2.030889 1 Li s 98 -1.972248 6 Li s + 128 1.062296 7 Li px 72 1.050693 5 Li pz + 85 -1.024865 5 Li dxz 143 -1.026126 7 Li dxz + 101 0.975131 6 Li pz 99 0.959073 6 Li px + + Vector 70 Occ=0.000000D+00 E= 2.208452D-01 + MO Center= -4.2D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.520319 2 H s 53 6.488156 4 H s + 14 -3.601399 1 Li s 98 -3.282692 6 Li s + 127 -2.586097 7 Li s 69 -2.545043 5 Li s + 6 -1.861076 1 Li s 73 1.579958 5 Li s + 94 -1.572041 6 Li s 102 1.357127 6 Li s + + Vector 71 Occ=0.000000D+00 E= 2.227368D-01 + MO Center= 5.0D-01, -1.5D+00, 4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 9.074853 6 Li s 53 -8.270218 4 H s + 33 -7.666920 2 H s 14 -3.960886 1 Li s + 131 3.026398 7 Li s 94 2.573427 6 Li s + 73 2.372378 5 Li s 102 -2.198988 6 Li s + 52 -1.957796 4 H s 101 -1.862517 6 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.312074D-01 + MO Center= -5.1D-01, -1.5D+00, -3.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.927058 5 Li s 131 -4.618565 7 Li s + 33 -4.303031 2 H s 53 3.175479 4 H s + 17 2.857680 1 Li pz 15 -2.798786 1 Li px + 9 1.397428 1 Li pz 7 -1.291439 1 Li px + 32 -1.251784 2 H s 95 -1.116973 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.407021D-01 + MO Center= -2.2D-01, -1.2D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.130290 2 H s 53 -4.557065 4 H s + 127 -3.241146 7 Li s 69 3.190664 5 Li s + 32 2.292660 2 H s 52 -2.125910 4 H s + 73 -1.918899 5 Li s 131 1.588439 7 Li s + 124 -1.512524 7 Li px 68 1.435383 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.576984D-01 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.621632 6 Li s 14 3.534813 1 Li s + 25 1.511742 1 Li dxy 28 1.478708 1 Li dyz + 113 1.378179 6 Li dxy 116 1.356643 6 Li dyz + 33 -1.078807 2 H s 53 -0.963155 4 H s + 52 0.885545 4 H s 8 0.802512 1 Li py + + Vector 75 Occ=0.000000D+00 E= 2.599354D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.104259 2 H s 52 -2.083626 4 H s + 33 1.507213 2 H s 53 -1.402219 4 H s + 24 1.387760 1 Li dxx 29 -1.384258 1 Li dzz + 95 0.833585 6 Li px 68 0.816348 5 Li pz + 124 -0.788355 7 Li px 28 0.761533 1 Li dyz + + Vector 76 Occ=0.000000D+00 E= 2.762915D-01 + MO Center= 4.3D-01, -1.2D+00, 1.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.361161 6 Li s 94 -5.536293 6 Li s + 14 -5.397285 1 Li s 52 4.243807 4 H s + 53 4.095527 4 H s 97 3.884644 6 Li pz + 95 3.855164 6 Li px 32 3.827825 2 H s + 33 3.652577 2 H s 65 -2.902172 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.922535D-01 + MO Center= -2.7D-02, -1.3D+00, -7.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.392508 1 Li s 102 -10.136661 6 Li s + 53 5.946228 4 H s 10 -4.985867 1 Li s + 52 4.569813 4 H s 131 -4.510379 7 Li s + 95 -4.201736 6 Li px 6 -3.932971 1 Li s + 7 -3.618522 1 Li px 9 -3.405786 1 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.950628D-01 + MO Center= -8.1D-01, -1.5D+00, -1.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.375250 1 Li s 33 8.046367 2 H s + 73 -6.232472 5 Li s 32 6.093056 2 H s + 102 -5.081287 6 Li s 53 -4.554741 4 H s + 97 -4.100777 6 Li pz 52 -3.713905 4 H s + 124 -3.422579 7 Li px 127 -3.333682 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.164589D-01 + MO Center= -7.3D-01, -1.1D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.538749 5 Li s 131 -5.381048 7 Li s + 17 2.443324 1 Li pz 15 -2.414778 1 Li px + 69 -2.277057 5 Li s 127 2.284498 7 Li s + 9 -1.443577 1 Li pz 7 1.431191 1 Li px + 13 -1.381384 1 Li pz 11 1.349496 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.333924D-01 + MO Center= -7.4D-01, -6.9D-01, -5.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.197354 1 Li s 131 -7.133813 7 Li s + 73 -6.719848 5 Li s 10 -3.453023 1 Li s + 123 2.822027 7 Li s 65 2.602006 5 Li s + 102 2.294618 6 Li s 127 2.004949 7 Li s + 26 1.829051 1 Li dxz 69 1.674628 5 Li s + + Vector 81 Occ=0.000000D+00 E= 3.429200D-01 + MO Center= 1.7D-01, 1.9D+00, 2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.352028 6 Li s 14 -3.655759 1 Li s + 33 3.156478 2 H s 98 -2.945515 6 Li s + 53 2.923858 4 H s 95 1.748228 6 Li px + 131 -1.642783 7 Li s 97 1.618461 6 Li pz + 94 -1.544722 6 Li s 73 -1.460670 5 Li s + + Vector 82 Occ=0.000000D+00 E= 3.561886D-01 + MO Center= -1.4D-01, -8.9D-01, -1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.677182 1 Li s 10 -3.277981 1 Li s + 73 -3.037189 5 Li s 131 -2.906913 7 Li s + 33 -2.320327 2 H s 53 -2.266842 4 H s + 6 -2.225141 1 Li s 69 1.739545 5 Li s + 102 1.676927 6 Li s 127 1.670367 7 Li s + + Vector 83 Occ=0.000000D+00 E= 3.600066D-01 + MO Center= -3.3D-01, -8.8D-01, -2.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.452524 5 Li s 131 -12.491787 7 Li s + 17 4.946586 1 Li pz 33 4.927719 2 H s + 15 -4.839084 1 Li px 53 -4.811733 4 H s + 32 2.544530 2 H s 52 -2.501805 4 H s + 123 2.150981 7 Li s 65 -2.095311 5 Li s + + Vector 84 Occ=0.000000D+00 E= 3.672330D-01 + MO Center= -6.3D-01, -3.6D-01, -1.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.287748 1 Li s 102 -4.414976 6 Li s + 33 -2.880541 2 H s 53 -2.687461 4 H s + 98 1.099694 6 Li s 69 1.087173 5 Li s + 112 1.081255 6 Li dxx 73 -1.065486 5 Li s + 117 1.023765 6 Li dzz 125 -1.002170 7 Li py + + Vector 85 Occ=0.000000D+00 E= 3.689279D-01 + MO Center= -4.6D-01, -1.1D+00, -9.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.226849 5 Li py 125 -1.105677 7 Li py + 63 -0.909122 5 Li py 71 -0.864593 5 Li py + 131 -0.818787 7 Li s 121 0.809368 7 Li py + 73 0.798205 5 Li s 129 0.788896 7 Li py + 127 -0.619126 7 Li s 69 0.585272 5 Li s + + Vector 86 Occ=0.000000D+00 E= 3.745136D-01 + MO Center= -5.2D-01, -9.3D-01, -5.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.375570 1 Li s 73 -2.790270 5 Li s + 131 -2.584833 7 Li s 98 -2.522910 6 Li s + 94 -2.246779 6 Li s 53 1.750520 4 H s + 33 1.724316 2 H s 10 1.432611 1 Li s + 66 -0.991648 5 Li px 126 -0.989656 7 Li pz + + Vector 87 Occ=0.000000D+00 E= 3.856226D-01 + MO Center= -6.7D-01, -1.1D+00, 3.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.940192 6 Li s 131 -3.115935 7 Li s + 73 -2.978237 5 Li s 53 -2.561485 4 H s + 94 -2.388146 6 Li s 117 1.990273 6 Li dzz + 115 1.905797 6 Li dyy 33 -1.835054 2 H s + 112 1.824289 6 Li dxx 14 1.417257 1 Li s + + Vector 88 Occ=0.000000D+00 E= 3.869971D-01 + MO Center= 4.7D-01, -1.2D+00, -3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.796176 2 H s 53 -2.323780 4 H s + 102 -1.046328 6 Li s 13 -0.971793 1 Li pz + 112 -0.849671 6 Li dxx 73 0.780101 5 Li s + 101 -0.707992 6 Li pz 88 0.683769 5 Li dzz + 66 -0.677989 5 Li px 51 -0.651171 4 H s + + Vector 89 Occ=0.000000D+00 E= 3.908974D-01 + MO Center= 6.4D-01, -1.1D+00, 6.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.650731 6 Li s 96 -1.449438 6 Li py + 14 -1.113208 1 Li s 92 1.106870 6 Li py + 100 1.082994 6 Li py 33 0.965628 2 H s + 65 0.831873 5 Li s 98 -0.800498 6 Li s + 123 0.777828 7 Li s 8 0.664387 1 Li py + + Vector 90 Occ=0.000000D+00 E= 4.130271D-01 + MO Center= -7.4D-01, -1.4D+00, -8.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.782439 4 H s 52 1.764933 4 H s + 8 1.409482 1 Li py 97 1.323163 6 Li pz + 73 1.270850 5 Li s 12 -1.051745 1 Li py + 4 -1.015885 1 Li py 66 0.863840 5 Li px + 95 -0.815026 6 Li px 88 -0.802405 5 Li dzz + + Vector 91 Occ=0.000000D+00 E= 4.135630D-01 + MO Center= -5.7D-01, -1.3D+00, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.586340 2 H s 32 2.546062 2 H s + 95 2.064163 6 Li px 97 -2.039884 6 Li pz + 52 -2.026615 4 H s 53 -1.891354 4 H s + 131 1.863928 7 Li s 73 -1.586366 5 Li s + 126 1.416936 7 Li pz 66 -1.331488 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.215692D-01 + MO Center= -1.2D-01, -1.5D+00, -7.0D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.261453 2 H s 95 3.174657 6 Li px + 26 2.851912 1 Li dxz 97 2.755740 6 Li pz + 53 2.663005 4 H s 114 -2.525904 6 Li dxz + 7 2.402748 1 Li px 9 2.329878 1 Li pz + 112 -2.220763 6 Li dxx 117 -1.996179 6 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.533272D-01 + MO Center= -5.9D-01, -1.3D+00, -7.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.663860 2 H s 53 5.263209 4 H s + 26 -4.534296 1 Li dxz 98 -3.582939 6 Li s + 32 3.192624 2 H s 68 -3.178680 5 Li pz + 124 -3.014593 7 Li px 52 2.972802 4 H s + 88 -2.605614 5 Li dzz 83 -2.463700 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.625752D-01 + MO Center= 6.7D-01, 4.2D+00, 7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.462911 5 Li s 131 -2.420995 7 Li s + 15 -0.788587 1 Li px 17 0.786729 1 Li pz + 154 -0.409102 8 H px 47 -0.405857 3 H px + 76 0.406938 5 Li pz 156 0.405157 8 H pz + 49 0.401771 3 H pz 132 -0.397437 7 Li px + + Vector 95 Occ=0.000000D+00 E= 4.695777D-01 + MO Center= -7.7D-01, -1.5D+00, -7.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.947670 4 H s 32 4.736155 2 H s + 73 -4.178536 5 Li s 131 4.178188 7 Li s + 9 -4.121471 1 Li pz 7 4.095553 1 Li px + 11 -2.522317 1 Li px 13 2.529366 1 Li pz + 17 -2.476141 1 Li pz 15 2.452911 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.791891D-01 + MO Center= -5.0D-01, -6.7D-01, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.053118 6 Li s 32 -3.943965 2 H s + 52 -3.836881 4 H s 29 3.787184 1 Li dzz + 24 3.763924 1 Li dxx 33 -3.559097 2 H s + 53 -3.206529 4 H s 9 3.056745 1 Li pz + 7 2.963413 1 Li px 6 -2.110524 1 Li s + + Vector 97 Occ=0.000000D+00 E= 4.962694D-01 + MO Center= 4.2D-01, 2.9D+00, 4.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.935457 6 Li s 33 -2.487327 2 H s + 102 -2.489252 6 Li s 53 -2.470110 4 H s + 24 -1.962650 1 Li dxx 29 -1.955364 1 Li dzz + 95 -1.716407 6 Li px 97 -1.651496 6 Li pz + 7 -1.537871 1 Li px 9 -1.470260 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.089188D-01 + MO Center= -6.1D-01, -1.2D+00, 2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.172871 7 Li s 7 -2.627589 1 Li px + 95 -2.433108 6 Li px 141 -2.371636 7 Li dxx + 9 2.354189 1 Li pz 146 -2.164662 7 Li dzz + 124 -2.091484 7 Li px 65 -2.025556 5 Li s + 126 1.904873 7 Li pz 131 1.881752 7 Li s + + Vector 99 Occ=0.000000D+00 E= 5.126885D-01 + MO Center= 6.1D-01, -1.3D+00, -1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.083099 4 H s 97 3.741443 6 Li pz + 117 -3.702984 6 Li dzz 32 3.590873 2 H s + 112 -3.131615 6 Li dxx 95 2.840055 6 Li px + 65 -2.774841 5 Li s 26 1.982503 1 Li dxz + 53 1.929445 4 H s 6 1.860437 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.331228D-01 + MO Center= 6.7D-01, 4.2D+00, 6.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.170794 6 Li s 14 -5.452506 1 Li s + 149 3.817892 8 H s 42 -3.747138 3 H s + 150 -3.276923 8 H s 43 3.124098 3 H s + 73 -1.392908 5 Li s 103 -1.242222 6 Li px + 105 -1.229880 6 Li pz 131 -1.211264 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.740380D-01 + MO Center= 2.1D-01, -1.6D+00, -2.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.396453 4 H s 32 -5.708619 2 H s + 65 -2.138266 5 Li s 97 2.012831 6 Li pz + 95 -1.972492 6 Li px 123 1.917370 7 Li s + 68 -1.897110 5 Li pz 124 1.575976 7 Li px + 51 -1.384855 4 H s 69 1.313022 5 Li s + + Vector 102 Occ=0.000000D+00 E= 5.860989D-01 + MO Center= -2.4D-01, -1.6D+00, 2.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.687619 2 H s 52 4.148238 4 H s + 94 -4.154008 6 Li s 6 -3.145164 1 Li s + 98 2.629735 6 Li s 102 -2.561920 6 Li s + 24 2.203382 1 Li dxx 29 2.189760 1 Li dzz + 33 -2.165401 2 H s 53 -2.166037 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.864221D-01 + MO Center= -2.9D-02, -1.3D+00, 9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.868629 2 H s 52 -2.674996 4 H s + 73 2.112717 5 Li s 131 -2.038780 7 Li s + 123 -1.236701 7 Li s 69 -1.195055 5 Li s + 65 1.171408 5 Li s 127 1.085393 7 Li s + 15 -0.948405 1 Li px 17 0.949233 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.153627D-01 + MO Center= 1.2D-01, -1.3D+00, -5.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.828559 4 H s 94 -2.660974 6 Li s + 32 2.401751 2 H s 14 -1.873908 1 Li s + 65 -1.207098 5 Li s 68 -1.167658 5 Li pz + 97 1.161749 6 Li pz 124 -1.117223 7 Li px + 123 -1.081379 7 Li s 95 1.034667 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.680827D-01 + MO Center= -2.9D-01, -1.5D+00, -4.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.552224 2 H s 52 -3.347361 4 H s + 7 1.966997 1 Li px 9 -1.854683 1 Li pz + 24 1.503531 1 Li dxx 29 -1.345238 1 Li dzz + 95 1.234036 6 Li px 97 -1.031983 6 Li pz + 33 0.912610 2 H s 57 0.888946 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.986613D-01 + MO Center= 5.9D-02, -1.3D+00, 1.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.175899 5 Li s 123 -0.991954 7 Li s + 117 -0.878559 6 Li dzz 37 -0.811323 2 H px + 112 0.811057 6 Li dxx 95 -0.749435 6 Li px + 59 0.741021 4 H pz 127 -0.701143 7 Li s + 69 0.597988 5 Li s 86 -0.579122 5 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.194429D-01 + MO Center= -1.4D-01, -1.2D+00, -2.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.274134 1 Li s 32 -2.218816 2 H s + 52 -2.154576 4 H s 53 1.985960 4 H s + 33 1.837654 2 H s 102 1.815234 6 Li s + 98 -1.763901 6 Li s 14 -1.230645 1 Li s + 9 1.216675 1 Li pz 7 1.072100 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.261553D-01 + MO Center= 6.7D-01, 4.1D+00, 6.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.735639 6 Li s 98 -1.104741 6 Li s + 73 -0.778319 5 Li s 131 -0.745973 7 Li s + 148 -0.746243 8 H s 41 -0.727235 3 H s + 49 0.650757 3 H pz 47 0.646066 3 H px + 53 0.638667 4 H s 156 -0.640695 8 H pz + + Vector 109 Occ=0.000000D+00 E= 8.484680D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.851106 3 H px 154 -0.849045 8 H px + 49 -0.842936 3 H pz 156 0.840844 8 H pz + 69 -0.171421 5 Li s 127 0.172038 7 Li s + 73 -0.108742 5 Li s 131 0.091671 7 Li s + 17 -0.081102 1 Li pz 15 0.080293 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.507319D-01 + MO Center= 6.8D-01, 4.2D+00, 7.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.192522 8 H py 48 1.183592 3 H py + 98 -0.863677 6 Li s 10 0.525539 1 Li s + 14 -0.511592 1 Li s 33 0.421781 2 H s + 53 0.395581 4 H s 52 -0.257874 4 H s + 32 -0.253136 2 H s 9 0.229544 1 Li pz + + Vector 111 Occ=0.000000D+00 E= 8.697746D-01 + MO Center= -1.0D-01, -1.3D+00, -1.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.860604 5 Li s 123 1.542362 7 Li s + 33 -1.494056 2 H s 53 -1.376685 4 H s + 94 -1.157199 6 Li s 127 1.051459 7 Li s + 69 1.044873 5 Li s 115 0.949520 6 Li dyy + 6 -0.828729 1 Li s 83 -0.674469 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.071920D+00 + MO Center= -1.6D+00, -9.8D-01, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.132246 7 Li dyz 32 -0.771431 2 H s + 136 0.769740 7 Li dxy 78 -0.739550 5 Li dxy + 33 -0.683266 2 H s 52 0.582118 4 H s + 81 -0.520098 5 Li dyz 145 -0.512777 7 Li dyz + 140 -0.424912 7 Li dzz 142 -0.393168 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.078616D+00 + MO Center= -2.4D+00, -9.9D-01, 1.1D+00, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 0.847694 7 Li dxz 139 0.813918 7 Li dyz + 138 -0.776708 7 Li dyy 6 0.763698 1 Li s + 73 0.733740 5 Li s 140 0.574046 7 Li dzz + 14 -0.525755 1 Li s 98 0.473734 6 Li s + 145 -0.425130 7 Li dyz 144 0.420668 7 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.080010D+00 + MO Center= 6.0D-02, -9.8D-01, -1.5D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.349518 1 Li s 78 -1.177918 5 Li dxy + 139 -0.997429 7 Li dyz 53 0.912154 4 H s + 33 0.881667 2 H s 102 -0.724358 6 Li s + 52 0.689685 4 H s 81 -0.688577 5 Li dyz + 98 -0.591724 6 Li s 84 0.565886 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.081706D+00 + MO Center= 1.1D+00, -9.7D-01, -2.5D+00, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.068600 5 Li dxy 79 0.951516 5 Li dxz + 131 0.922064 7 Li s 53 -0.682382 4 H s + 80 -0.669037 5 Li dyy 84 -0.536179 5 Li dxy + 13 -0.523580 1 Li pz 73 -0.504394 5 Li s + 6 0.500443 1 Li s 137 -0.497771 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.109286D+00 + MO Center= -1.6D+00, -1.0D+00, 7.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927463 2 H s 65 -0.906802 5 Li s + 136 -0.896430 7 Li dxy 135 -0.805101 7 Li dxx + 32 0.795049 2 H s 123 0.771405 7 Li s + 144 -0.668171 7 Li dyy 139 0.574160 7 Li dyz + 95 0.541623 6 Li px 142 0.518615 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.112984D+00 + MO Center= 5.0D-01, -1.0D+00, -1.7D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.349742 4 H s 14 1.279806 1 Li s + 98 1.159148 6 Li s 81 1.055142 5 Li dyz + 52 -0.998877 4 H s 6 -0.775871 1 Li s + 82 0.717736 5 Li dzz 87 -0.707982 5 Li dyz + 10 -0.658460 1 Li s 97 -0.655003 6 Li pz + + Vector 118 Occ=0.000000D+00 E= 1.117311D+00 + MO Center= -2.2D-01, -1.2D+00, -3.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.135510 1 Li s 14 -3.287117 1 Li s + 10 2.033690 1 Li s 123 -2.041797 7 Li s + 65 -1.874995 5 Li s 98 -1.458328 6 Li s + 102 1.356926 6 Li s 94 -1.234566 6 Li s + 27 -1.210006 1 Li dyy 79 -1.028997 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.124483D+00 + MO Center= -1.3D+00, -1.1D+00, 1.0D+00, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.083265 2 H s 123 -2.948870 7 Li s + 32 2.313972 2 H s 94 -1.767486 6 Li s + 73 -1.624735 5 Li s 95 1.349188 6 Li px + 98 -1.348465 6 Li s 127 -1.299220 7 Li s + 65 1.270961 5 Li s 136 -1.202863 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.126510D+00 + MO Center= 1.1D+00, -1.2D+00, -1.2D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.956471 4 H s 65 -3.214161 5 Li s + 52 2.154106 4 H s 94 -2.141938 6 Li s + 98 -1.784412 6 Li s 131 -1.546627 7 Li s + 97 1.293347 6 Li pz 102 1.294794 6 Li s + 69 -1.143860 5 Li s 81 -1.135616 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.144434D+00 + MO Center= 7.3D-01, -1.4D+00, 7.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.411947 6 Li dxy 110 1.208108 6 Li dyz + 102 0.983467 6 Li s 14 -0.968240 1 Li s + 113 -0.901095 6 Li dxy 116 -0.794433 6 Li dyz + 32 0.646959 2 H s 94 -0.571643 6 Li s + 127 -0.561150 7 Li s 6 0.526157 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.153603D+00 + MO Center= -6.9D-01, -1.1D+00, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.782999 7 Li s 73 1.752104 5 Li s + 127 1.126024 7 Li s 69 -1.115023 5 Li s + 9 -0.990694 1 Li pz 7 0.976894 1 Li px + 85 0.968806 5 Li dxz 143 -0.960815 7 Li dxz + 65 -0.883776 5 Li s 79 -0.854889 5 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.158259D+00 + MO Center= -9.3D-01, -1.6D+00, -9.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.304721 1 Li dxy 22 1.275806 1 Li dyz + 33 -0.974372 2 H s 32 -0.916792 2 H s + 52 -0.890356 4 H s 53 -0.781649 4 H s + 25 -0.769339 1 Li dxy 28 -0.728880 1 Li dyz + 68 0.516882 5 Li pz 124 0.490511 7 Li px + + Vector 124 Occ=0.000000D+00 E= 1.160481D+00 + MO Center= 8.5D-01, -1.4D+00, 8.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.800171 4 H s 33 -1.616229 2 H s + 110 1.450909 6 Li dyz 52 1.268905 4 H s + 107 -1.208960 6 Li dxy 32 -1.032208 2 H s + 116 -0.814226 6 Li dyz 69 -0.675728 5 Li s + 113 0.670254 6 Li dxy 68 -0.652587 5 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.164107D+00 + MO Center= 1.8D-01, -1.5D+00, 2.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.589891 1 Li s 94 2.119303 6 Li s + 108 1.544142 6 Li dxz 14 -1.330383 1 Li s + 114 -1.074285 6 Li dxz 112 -0.871620 6 Li dxx + 10 -0.864809 1 Li s 117 -0.868957 6 Li dzz + 21 -0.762066 1 Li dyy 123 0.758855 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.194354D+00 + MO Center= -2.3D-01, -1.5D+00, -2.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.062730 6 Li s 6 -4.940914 1 Li s + 14 2.558143 1 Li s 102 -1.847110 6 Li s + 115 -1.847468 6 Li dyy 27 1.815473 1 Li dyy + 10 -1.786262 1 Li s 98 1.452121 6 Li s + 117 -1.384546 6 Li dzz 112 -1.365028 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.210181D+00 + MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.462135 5 Li s 19 1.381911 1 Li dxy + 22 -1.368348 1 Li dyz 73 -1.362256 5 Li s + 123 -1.345126 7 Li s 131 1.316184 7 Li s + 25 -1.081163 1 Li dxy 28 1.077439 1 Li dyz + 9 0.625503 1 Li pz 53 -0.620500 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.265789D+00 + MO Center= -8.3D-01, -1.5D+00, -8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.320719 7 Li s 73 1.205753 5 Li s + 32 -1.036157 2 H s 52 0.969344 4 H s + 23 0.907874 1 Li dzz 18 -0.878382 1 Li dxx + 17 0.791380 1 Li pz 15 -0.764448 1 Li px + 53 -0.695362 4 H s 33 0.683014 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.293102D+00 + MO Center= -6.9D-01, -1.5D+00, -7.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.827060 5 Li s 123 4.791476 7 Li s + 14 3.578501 1 Li s 94 -3.496660 6 Li s + 73 -1.715545 5 Li s 131 -1.622892 7 Li s + 26 1.610310 1 Li dxz 115 1.349717 6 Li dyy + 20 -1.313260 1 Li dxz 83 -1.309158 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.339121D+00 + MO Center= 6.9D-01, 4.3D+00, 7.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.485475 3 H s 148 -6.482757 8 H s + 49 2.861921 3 H pz 156 2.863816 8 H pz + 47 2.834313 3 H px 154 2.836320 8 H px + 102 -1.588462 6 Li s 14 1.204267 1 Li s + 149 -1.058413 8 H s 42 1.050550 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.373389D+00 + MO Center= -3.9D-01, -1.3D+00, -2.8D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.063903 7 Li s 65 4.541556 5 Li s + 146 -1.974304 7 Li dzz 144 -1.893709 7 Li dyy + 83 -1.790652 5 Li dxx 141 -1.740986 7 Li dxx + 86 -1.718021 5 Li dyy 98 -1.722834 6 Li s + 88 -1.558213 5 Li dzz 26 -1.442197 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.410943D+00 + MO Center= -1.1D-01, -1.2D+00, -3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.695791 5 Li s 123 -11.003792 7 Li s + 83 -4.135559 5 Li dxx 88 -4.073639 5 Li dzz + 86 -3.933561 5 Li dyy 146 3.890652 7 Li dzz + 141 3.825521 7 Li dxx 144 3.689068 7 Li dyy + 82 -2.270331 5 Li dzz 135 2.122292 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.455813D+00 + MO Center= -7.2D-01, -1.0D+00, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.169644 7 Li s 65 13.298670 5 Li s + 141 -5.246312 7 Li dxx 88 -4.951337 5 Li dzz + 6 4.747835 1 Li s 146 -4.746859 7 Li dzz + 144 -4.696378 7 Li dyy 83 -4.455246 5 Li dxx + 86 -4.423457 5 Li dyy 33 2.774033 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.478927D+00 + MO Center= -1.9D-01, -1.2D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.621192 5 Li s 123 -11.238305 7 Li s + 88 -4.112706 5 Li dzz 141 3.944630 7 Li dxx + 83 -3.802213 5 Li dxx 86 -3.688936 5 Li dyy + 146 3.676803 7 Li dzz 144 3.558131 7 Li dyy + 80 -2.096735 5 Li dyy 77 -2.073733 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.518325D+00 + MO Center= 4.3D-01, -1.5D+00, 4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.252961 6 Li s 6 11.004316 1 Li s + 112 -6.867380 6 Li dxx 117 -6.828756 6 Li dzz + 115 -6.302814 6 Li dyy 29 -3.807051 1 Li dzz + 24 -3.771842 1 Li dxx 65 -3.715290 5 Li s + 27 -3.569777 1 Li dyy 123 -3.585934 7 Li s + + Vector 136 Occ=0.000000D+00 E= 1.577685D+00 + MO Center= -4.9D-01, -1.6D+00, -5.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.604251 1 Li s 94 -10.825242 6 Li s + 24 -7.433774 1 Li dxx 29 -7.422436 1 Li dzz + 27 -6.442846 1 Li dyy 112 4.467319 6 Li dxx + 117 4.430881 6 Li dzz 21 -3.761725 1 Li dyy + 115 3.722901 6 Li dyy 2 -3.564185 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.241868D+00 + MO Center= 7.1D-01, 4.3D+00, 7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.395370 6 Li s 41 -1.445435 3 H s + 148 -1.398160 8 H s 14 -1.325000 1 Li s + 40 1.128407 3 H s 147 1.115803 8 H s + 42 1.021681 3 H s 149 1.013783 8 H s + 98 -0.659564 6 Li s 33 0.510926 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.366861D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.717105 8 H s 41 3.696916 3 H s + 102 3.347381 6 Li s 14 -2.148725 1 Li s + 149 2.016068 8 H s 42 -1.989488 3 H s + 150 -1.471567 8 H s 43 1.418653 3 H s + 147 1.106937 8 H s 40 -1.092572 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.386318D+00 + MO Center= 1.0D-01, -1.5D+00, -5.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.997383 4 H s 32 3.870812 2 H s + 51 -2.153865 4 H s 31 -2.056148 2 H s + 50 1.207101 4 H s 30 1.151218 2 H s + 68 -1.009273 5 Li pz 124 -0.965488 7 Li px + 95 0.849507 6 Li px 112 -0.810049 6 Li dxx + + Vector 140 Occ=0.000000D+00 E= 2.413393D+00 + MO Center= 1.0D-02, -1.5D+00, 7.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.145747 2 H s 52 -3.901973 4 H s + 31 -2.135015 2 H s 51 2.031528 4 H s + 30 1.202184 2 H s 50 -1.146339 4 H s + 95 1.131208 6 Li px 97 -1.045788 6 Li pz + 124 -0.943645 7 Li px 68 0.899448 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.230750D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.638376 6 Li s 41 -0.553148 3 H s + 148 -0.548428 8 H s 46 -0.525000 3 H pz + 153 0.525206 8 H pz 44 -0.519911 3 H px + 151 0.520185 8 H px 49 0.390001 3 H pz + 156 -0.391077 8 H pz 47 0.386236 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.540858D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.964795 5 Li s 131 -0.957956 7 Li s + 44 0.593057 3 H px 151 0.593492 8 H px + 46 -0.587392 3 H pz 153 -0.587751 8 H pz + 15 -0.342108 1 Li px 17 0.342912 1 Li pz + 47 -0.285464 3 H px 154 -0.284914 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.559968D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.116169 6 Li s 45 -0.840181 3 H py + 152 -0.834109 8 H py 33 -0.796980 2 H s + 53 -0.782237 4 H s 48 0.413131 3 H py + 155 0.409694 8 H py 94 0.318543 6 Li s + 99 -0.298417 6 Li px 101 -0.289955 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.703223D+00 + MO Center= 1.7D-02, -1.5D+00, 3.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.886380 2 H py 55 -0.865722 4 H py + 52 0.672905 4 H s 32 -0.642976 2 H s + 38 -0.564680 2 H py 58 0.553591 4 H py + 131 0.349228 7 Li s 73 -0.331287 5 Li s + 33 -0.325982 2 H s 53 0.311239 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.731183D+00 + MO Center= 7.3D-02, -1.4D+00, -1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.893714 4 H py 35 0.873107 2 H py + 52 -0.801587 4 H s 32 -0.763787 2 H s + 58 -0.590886 4 H py 38 -0.575243 2 H py + 33 -0.566677 2 H s 53 -0.562967 4 H s + 14 0.488361 1 Li s 6 0.399516 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818178D+00 + MO Center= 1.5D-01, -1.5D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.490290 1 Li s 54 -0.893634 4 H px + 36 -0.764521 2 H pz 57 0.671839 4 H px + 7 0.635114 1 Li px 10 -0.629904 1 Li s + 52 -0.592729 4 H s 39 0.574373 2 H pz + 9 0.534796 1 Li pz 102 0.484384 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.838714D+00 + MO Center= -1.1D-01, -1.5D+00, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.952708 2 H pz 32 0.936730 2 H s + 52 -0.850751 4 H s 54 -0.837080 4 H px + 9 -0.745405 1 Li pz 39 -0.734638 2 H pz + 7 0.652192 1 Li px 57 0.646132 4 H px + 131 0.610930 7 Li s 73 -0.596284 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.842537D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.645595 3 H px 151 -0.644907 8 H px + 46 -0.639401 3 H pz 153 0.638693 8 H pz + 47 -0.468857 3 H px 154 0.468175 8 H px + 49 0.464368 3 H pz 156 -0.463656 8 H pz + 73 0.058080 5 Li s 69 0.052686 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843834D+00 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.911327 8 H py 45 0.905212 3 H py + 155 0.662666 8 H py 48 -0.659071 3 H py + 98 0.215125 6 Li s 10 -0.193864 1 Li s + 14 0.100868 1 Li s 6 -0.099822 1 Li s + 131 -0.080560 7 Li s 73 -0.079044 5 Li s + + Vector 150 Occ=0.000000D+00 E= 3.975713D+00 + MO Center= -1.6D-01, -1.5D+00, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.243181 7 Li s 34 -0.966329 2 H px + 65 -0.966252 5 Li s 37 0.865532 2 H px + 56 0.845870 4 H pz 59 -0.759996 4 H pz + 73 0.375698 5 Li s 144 -0.357300 7 Li dyy + 131 -0.349969 7 Li s 95 0.311914 6 Li px + + Vector 151 Occ=0.000000D+00 E= 3.983947D+00 + MO Center= 2.3D-01, -1.5D+00, -8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.583747 6 Li s 65 -1.213644 5 Li s + 123 -1.135851 7 Li s 56 0.881170 4 H pz + 59 -0.796657 4 H pz 34 0.737232 2 H px + 115 -0.734417 6 Li dyy 37 -0.659640 2 H px + 112 -0.575953 6 Li dxx 6 0.554967 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.297847D+00 + MO Center= -1.6D-01, -1.2D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.038921 5 Li s 94 2.875626 6 Li s + 123 2.863400 7 Li s 6 -1.310559 1 Li s + 60 -0.951776 5 Li s 118 -0.889697 7 Li s + 89 -0.845964 6 Li s 86 -0.763663 5 Li dyy + 83 -0.740226 5 Li dxx 61 0.725675 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317428D+00 + MO Center= -7.6D-01, -9.9D-01, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.291299 7 Li s 65 3.167929 5 Li s + 118 1.156407 7 Li s 60 -1.123128 5 Li s + 73 1.092493 5 Li s 131 -1.081687 7 Li s + 119 -0.920957 7 Li s 61 0.897726 5 Li s + 144 0.843596 7 Li dyy 146 0.837069 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.357227D+00 + MO Center= -6.6D-01, -1.4D+00, -6.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.215833 1 Li s 65 1.370175 5 Li s + 123 1.335801 7 Li s 1 -1.247095 1 Li s + 2 1.040314 1 Li s 94 -1.013420 6 Li s + 102 -0.985126 6 Li s 27 -0.808148 1 Li dyy + 14 0.754608 1 Li s 29 -0.754879 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.416283D+00 + MO Center= 1.5D-01, -1.5D+00, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.850121 6 Li s 6 2.768808 1 Li s + 89 -1.197178 6 Li s 90 1.040983 6 Li s + 1 -0.902724 1 Li s 106 -0.745982 6 Li dxx + 111 -0.740787 6 Li dzz 27 -0.732916 1 Li dyy + 24 -0.722141 1 Li dxx 29 -0.720651 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.035289D+00 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631338 3 H s 148 -1.630242 8 H s + 102 -1.057178 6 Li s 49 0.943432 3 H pz + 156 0.943245 8 H pz 47 0.934357 3 H px + 154 0.934161 8 H px 46 -0.829586 3 H pz + 153 -0.829379 8 H pz 44 -0.821618 3 H px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.906 0.728 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.901 0.732 0.881 0.960 0.968 0.933 0.881 0.727 0.512 0.774 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 22 23 26 27 24 28 29 29 + overlap 0.777 0.717 0.703 0.580 0.702 0.687 0.860 0.656 0.710 0.533 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 31 37 33 35 34 36 38 39 40 + overlap 0.632 0.754 0.701 0.847 0.633 0.802 0.889 0.704 0.933 0.979 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 46 45 49 47 48 50 + overlap 0.906 0.705 0.736 0.701 0.880 0.956 0.676 0.843 0.664 0.972 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.910 0.827 0.800 0.726 0.949 0.769 0.934 0.935 0.940 0.962 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.966 0.971 0.958 0.966 0.975 0.982 0.987 0.992 0.984 0.762 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 75 74 76 77 78 79 80 + overlap 0.761 0.948 0.991 0.937 0.974 0.979 0.892 0.894 0.992 0.736 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 86 83 87 88 84 85 89 92 + overlap 0.771 0.776 0.710 0.915 0.656 0.687 0.587 0.665 0.536 0.738 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 90 94 93 95 96 97 98 99 100 + overlap 0.821 0.741 0.993 0.912 0.997 0.989 0.996 0.982 0.978 0.998 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.999 0.997 0.999 1.000 0.998 0.997 0.931 0.932 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 115 115 121 118 117 116 124 + overlap 0.997 0.924 0.779 0.709 0.595 0.779 0.717 0.547 0.541 0.746 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 125 116 117 122 123 126 127 128 129 130 + overlap 0.740 0.544 0.524 0.806 0.886 0.835 0.955 0.959 0.982 0.998 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.994 0.984 0.940 0.982 0.934 0.988 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.992 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 0.992 0.997 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.51779853 y = -1.72909837 z = -0.51079048 + + moments of inertia (a.u.) + ------------------ + 579.453625425605 -35.006733280217 205.924212591402 + -35.006733280217 714.626580995023 -34.802496073519 + 205.924212591402 -34.802496073519 574.142986371044 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.442368 4.545407 1.397981 -5.501020 + 1 0 1 0 -2.161715 8.675357 6.744577 -17.581648 + 1 0 0 1 0.360477 4.352307 1.429027 -5.420857 + + 2 2 0 0 3.391304 -92.826809 -66.418088 162.636201 + 2 1 1 0 -0.351808 -22.954637 -16.718387 39.321217 + 2 1 0 1 -16.903608 35.756267 34.409920 -87.069795 + 2 0 2 0 -11.079350 -120.405520 -110.435963 219.762133 + 2 0 1 1 -0.369452 -22.889898 -17.181008 39.701453 + 2 0 0 2 4.399556 -93.183287 -67.637448 165.220292 + + Line search: + step= 1.00 grad=-3.5D-05 hess= 1.2D-06 energy= -29.708522 mode=restrict + new step= 4.00 predicted energy= -29.708607 -------- Step 45 @@ -197663,14 +306074,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.10275726 -1.75751965 -1.08184951 - 2 h 1.0000 -1.06345667 -1.36515121 1.15026232 - 3 h 1.0000 0.50362622 4.17297880 0.51631879 - 4 h 1.0000 1.13155966 -1.33712600 -1.09251591 - 5 li 3.0000 1.53443308 -1.16545338 -3.09580988 - 6 li 3.0000 0.98092122 -0.96656263 0.96427189 - 7 li 3.0000 -3.05236035 -1.17858343 1.56101309 - 8 h 1.0000 1.09278060 4.30760961 1.10726868 + 1 li 3.0000 -1.09386277 -1.61795634 -1.08412344 + 2 h 1.0000 -1.06308685 -1.46132609 1.14445256 + 3 h 1.0000 0.42201486 4.37118072 0.44218400 + 4 h 1.0000 1.14718270 -1.46732077 -1.11795028 + 5 li 3.0000 1.61772430 -1.03386302 -3.06362731 + 6 li 3.0000 1.02423856 -1.41932704 1.00340587 + 7 li 3.0000 -3.04265237 -1.04625126 1.66661030 + 8 h 1.0000 1.01318806 4.38505591 1.03800776 Atomic Mass ----------- @@ -197679,13 +306090,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.7679322782 + Effective nuclear repulsion energy (a.u.) 15.6236223210 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.1506425699 -17.8126442816 -6.1903442624 + -5.6018244307 -17.9988902278 -5.5303013757 NWChem DFT Module @@ -197719,9 +306130,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -197745,7 +306156,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -197757,1970 +306168,3179 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2890.2 - Time prior to 1st pass: 2890.2 + Time after variat. SCF: 211.3 + Time prior to 1st pass: 211.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7083419888 -4.55D+01 6.67D-04 1.96D-04 2893.8 - 3.92D-04 1.79D-04 - d= 0,ls=0.0,diis 2 -29.7086120242 -2.70D-04 4.60D-04 2.10D-05 2897.5 - 8.73D-05 1.42D-05 - d= 0,ls=0.0,diis 3 -29.7084980188 1.14D-04 4.73D-04 5.05D-05 2901.1 - 4.43D-05 1.99D-05 - d= 0,ls=0.0,diis 4 -29.7085494271 -5.14D-05 2.19D-04 3.56D-05 2904.6 - 2.71D-05 1.35D-05 - d= 0,ls=0.0,diis 5 -29.7086516302 -1.02D-04 5.66D-05 5.80D-07 2908.3 - 8.20D-06 3.21D-07 - d= 0,ls=0.0,diis 6 -29.7086525970 -9.67D-07 3.26D-05 1.19D-07 2911.8 - 5.00D-06 6.05D-08 - d= 0,ls=0.0,diis 7 -29.7086528648 -2.68D-07 1.20D-05 8.52D-09 2915.4 - 1.93D-06 3.59D-09 - d= 0,ls=0.0,diis 8 -29.7086528825 -1.77D-08 1.89D-06 1.05D-09 2919.1 - 4.62D-07 7.22D-10 + d= 0,ls=0.0,diis 1 -29.7085743568 -4.53D+01 1.99D-04 2.59D-05 211.5 + 1.66D-04 2.53D-05 + d= 0,ls=0.0,diis 2 -29.7086054880 -3.11D-05 1.28D-04 2.21D-06 211.8 + 2.34D-05 1.37D-06 + d= 0,ls=0.0,diis 3 -29.7085925615 1.29D-05 1.82D-04 5.67D-06 212.0 + 1.51D-05 2.06D-06 + d= 0,ls=0.0,diis 4 -29.7085935488 -9.87D-07 9.48D-05 5.42D-06 212.2 + 1.07D-05 1.83D-06 + d= 0,ls=0.0,diis 5 -29.7086095903 -1.60D-05 2.47D-05 7.62D-08 212.4 + 2.62D-06 3.58D-08 + d= 0,ls=0.0,diis 6 -29.7086097376 -1.47D-07 1.13D-05 1.52D-08 212.6 + 1.46D-06 9.99D-09 + d= 0,ls=0.0,diis 7 -29.7086097678 -3.02D-08 3.73D-06 9.94D-10 212.8 + 6.44D-07 4.09D-10 - Total DFT energy = -29.708652882513 - One electron energy = -70.337422973160 - Coulomb energy = 30.691012440265 - Exchange-Corr. energy = -5.830174627785 - Nuclear repulsion energy = 15.767932278167 + Total DFT energy = -29.708609767763 + One electron energy = -70.054900319793 + Coulomb energy = 30.551574113396 + Exchange-Corr. energy = -5.828905882391 + Nuclear repulsion energy = 15.623622321025 - Numeric. integr. density = 14.999999389441 + Numeric. integr. density = 15.000000314713 - Total iterative time = 28.9s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783059D+00 - MO Center= 1.5D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782859D+00 + MO Center= -3.0D+00, -1.0D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587391 5 Li s 61 0.435478 5 Li s + 118 0.587460 7 Li s 119 0.435284 7 Li s + 123 0.091885 7 Li s 131 -0.062937 7 Li s + 141 -0.040826 7 Li dxx 146 -0.038246 7 Li dzz + 144 -0.036359 7 Li dyy 33 0.032414 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781564D+00 - MO Center= -3.1D+00, -1.2D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782157D+00 + MO Center= 1.6D+00, -1.0D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587368 7 Li s 119 0.435649 7 Li s + 60 0.587408 5 Li s 61 0.435312 5 Li s + 65 0.091040 5 Li s 73 -0.063528 5 Li s + 88 -0.040874 5 Li dzz 83 -0.038099 5 Li dxx + 86 -0.036274 5 Li dyy 53 0.031564 4 H s - Vector 3 Occ=1.000000D+00 E=-1.770414D+00 - MO Center= 9.8D-01, -9.7D-01, 9.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771812D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587382 6 Li s 90 0.434914 6 Li s + 89 0.587389 6 Li s 90 0.434819 6 Li s + 94 0.078078 6 Li s 112 -0.042697 6 Li dxx + 117 -0.042135 6 Li dzz 115 -0.035831 6 Li dyy + 102 -0.033376 6 Li s 33 0.028890 2 H s + 53 0.026936 4 H s - Vector 4 Occ=1.000000D+00 E=-1.751776D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752018D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588240 1 Li s 2 0.430227 1 Li s + 1 0.588206 1 Li s 2 0.430091 1 Li s + 6 0.116567 1 Li s 24 -0.052299 1 Li dxx + 29 -0.052299 1 Li dzz 27 -0.045016 1 Li dyy + 14 -0.042521 1 Li s 10 0.025254 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.442733D-01 - MO Center= 8.0D-01, 4.2D+00, 8.1D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.398389D-01 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246424 3 H s 148 0.246953 8 H s - 42 0.197677 3 H s 102 0.185335 6 Li s - 149 0.183416 8 H s 40 0.181844 3 H s - 147 0.181421 8 H s + 41 0.246878 3 H s 148 0.247142 8 H s + 42 0.191521 3 H s 149 0.185234 8 H s + 40 0.182126 3 H s 147 0.181990 8 H s + 102 0.083828 6 Li s 98 0.045608 6 Li s + 10 -0.034162 1 Li s 131 -0.032531 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.919110D-01 - MO Center= -5.0D-02, -1.3D+00, -3.7D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.918337D-01 + MO Center= -1.4D-02, -1.4D+00, -5.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.291543 2 H s 52 0.289745 4 H s - 94 0.230292 6 Li s 6 0.194172 1 Li s - 31 0.168448 2 H s 51 0.166704 4 H s + 32 0.289821 2 H s 52 0.288191 4 H s + 94 0.240444 6 Li s 6 0.194811 1 Li s + 51 0.168474 4 H s 31 0.166817 2 H s + 50 0.114208 4 H s 30 0.113133 2 H s + 102 -0.106372 6 Li s 65 0.104590 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.645949D-01 - MO Center= -3.9D-02, -1.3D+00, -6.3D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.650027D-01 + MO Center= -4.5D-02, -1.4D+00, -5.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.325525 4 H s 32 0.322856 2 H s - 51 -0.187264 4 H s 31 0.186282 2 H s + 32 0.330248 2 H s 52 -0.324882 4 H s + 31 0.187251 2 H s 51 -0.185731 4 H s + 65 -0.148155 5 Li s 123 0.145654 7 Li s + 30 0.122873 2 H s 50 -0.121919 4 H s + 73 0.110547 5 Li s 131 -0.110047 7 Li s - Vector 8 Occ=1.000000D+00 E=-1.630354D-01 - MO Center= -1.6D+00, -1.4D+00, -1.6D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.613522D-01 + MO Center= -1.6D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.288614 1 Li s 102 -0.286382 6 Li s - 6 0.230870 1 Li s 65 0.218833 5 Li s - 123 0.218210 7 Li s 69 0.195851 5 Li s - 98 -0.195009 6 Li s 127 0.195208 7 Li s + 10 0.275387 1 Li s 102 -0.261986 6 Li s + 123 0.236967 7 Li s 65 0.228595 5 Li s + 6 0.213942 1 Li s 127 0.208263 7 Li s + 69 0.206762 5 Li s 98 -0.188614 6 Li s + 7 -0.145613 1 Li px 9 -0.143213 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.473060D-01 - MO Center= -1.3D+00, -1.2D+00, -1.5D+00, r^2= 1.8D+01 + Vector 9 Occ=0.000000D+00 E=-1.471878D-01 + MO Center= -1.3D+00, -9.1D-01, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.351030 5 Li s 131 -0.338653 7 Li s - 65 0.318862 5 Li s 123 -0.299211 7 Li s - 69 0.266319 5 Li s 127 -0.241747 7 Li s - 68 -0.180201 5 Li pz 124 0.172656 7 Li px + 73 0.416009 5 Li s 131 -0.416811 7 Li s + 65 0.319737 5 Li s 123 -0.320497 7 Li s + 69 0.272344 5 Li s 127 -0.268298 7 Li s + 124 0.179725 7 Li px 68 -0.177872 5 Li pz + 53 -0.156800 4 H s 33 0.155004 2 H s - Vector 10 Occ=0.000000D+00 E=-1.318476D-01 - MO Center= 1.9D-01, -8.1D-01, 2.7D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.327847D-01 + MO Center= 3.4D-01, -9.4D-01, 2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.061681 1 Li s 102 -0.568257 6 Li s - 127 -0.391290 7 Li s 69 -0.375244 5 Li s - 131 -0.343188 7 Li s 73 -0.341026 5 Li s - 98 -0.327114 6 Li s 10 0.311415 1 Li s - 6 0.261691 1 Li s 94 -0.246658 6 Li s + 14 0.940400 1 Li s 102 -0.635159 6 Li s + 98 -0.406737 6 Li s 10 0.396330 1 Li s + 69 -0.364078 5 Li s 127 -0.354536 7 Li s + 6 0.268769 1 Li s 73 -0.248922 5 Li s + 131 -0.247694 7 Li s 94 -0.216065 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.206070D-01 - MO Center= -3.8D-01, -2.0D+00, -4.2D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.208752D-01 + MO Center= -2.8D-01, -2.2D+00, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.552110 6 Li s 102 0.337172 6 Li s - 14 0.281546 1 Li s 73 -0.264801 5 Li s - 131 -0.229597 7 Li s 100 -0.226017 6 Li py - 8 -0.175079 1 Li py 71 -0.171028 5 Li py - 129 -0.167270 7 Li py 53 -0.158888 4 H s + 98 0.463229 6 Li s 102 0.460486 6 Li s + 73 -0.277529 5 Li s 131 -0.273495 7 Li s + 14 0.245272 1 Li s 100 -0.223491 6 Li py + 71 -0.153281 5 Li py 129 -0.149231 7 Li py + 125 -0.145472 7 Li py 67 -0.142467 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.168244D-01 - MO Center= 5.9D-01, -8.2D-01, 6.4D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.176295D-01 + MO Center= 5.3D-01, -9.3D-01, 5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.476921 6 Li s 131 -0.753233 7 Li s - 73 -0.702033 5 Li s 10 0.327120 1 Li s - 94 0.296820 6 Li s 99 0.275391 6 Li px - 98 0.271938 6 Li s 101 0.266395 6 Li pz - 103 -0.193118 6 Li px 105 -0.186036 6 Li pz + 102 1.476416 6 Li s 131 -0.699536 7 Li s + 73 -0.644338 5 Li s 98 0.353776 6 Li s + 10 0.264786 1 Li s 94 0.253841 6 Li s + 99 0.237383 6 Li px 33 -0.230927 2 H s + 53 -0.229300 4 H s 101 0.230220 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.141101D-01 - MO Center= 1.3D-01, -8.3D-01, 1.4D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.135444D-01 + MO Center= 2.4D-01, -9.8D-01, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.843024 7 Li s 73 1.795700 5 Li s - 17 0.741110 1 Li pz 15 -0.729340 1 Li px - 33 0.417456 2 H s 53 -0.412624 4 H s - 70 0.341034 5 Li px 130 -0.341072 7 Li pz - 101 -0.307318 6 Li pz 99 0.297835 6 Li px + 73 1.919407 5 Li s 131 -1.900033 7 Li s + 17 0.781279 1 Li pz 15 -0.766369 1 Li px + 53 -0.405886 4 H s 33 0.400570 2 H s + 70 0.325176 5 Li px 101 -0.324610 6 Li pz + 130 -0.314778 7 Li pz 99 0.312259 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.793713D-02 - MO Center= -7.4D-01, -1.6D+00, -7.6D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.822865D-02 + MO Center= -7.5D-01, -1.5D+00, -7.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.523011 7 Li s 73 0.477970 5 Li s - 71 0.412826 5 Li py 129 -0.408771 7 Li py - 17 0.292300 1 Li pz 15 -0.282761 1 Li px - 67 0.194473 5 Li py 125 -0.190474 7 Li py - 75 0.177453 5 Li py 133 -0.173194 7 Li py + 73 0.607428 5 Li s 131 -0.610445 7 Li s + 71 0.402271 5 Li py 129 -0.398587 7 Li py + 17 0.327423 1 Li pz 15 -0.320771 1 Li px + 125 -0.202285 7 Li py 67 0.194559 5 Li py + 133 -0.170719 7 Li py 75 0.169320 5 Li py - Vector 15 Occ=0.000000D+00 E=-8.603528D-02 - MO Center= 8.0D-01, -9.6D-01, 8.0D-01, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-8.787291D-02 + MO Center= 7.3D-01, -1.0D+00, 7.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.153079 1 Li s 102 -2.008449 6 Li s - 100 -0.898509 6 Li py 43 0.685542 3 H s - 150 -0.620015 8 H s 53 -0.574229 4 H s - 33 -0.566563 2 H s 104 -0.564828 6 Li py - 98 0.555458 6 Li s 16 0.501271 1 Li py + 14 3.146980 1 Li s 102 -2.309167 6 Li s + 100 -0.785768 6 Li py 104 -0.628552 6 Li py + 43 0.526069 3 H s 150 -0.510202 8 H s + 17 0.482870 1 Li pz 15 0.471215 1 Li px + 131 -0.428479 7 Li s 73 -0.397826 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.404380D-02 - MO Center= 1.9D-01, -4.9D-01, 4.2D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.339864D-02 + MO Center= 2.6D-01, -1.1D+00, 2.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.560606 1 Li s 73 -1.287245 5 Li s - 131 -1.256652 7 Li s 53 0.546780 4 H s - 72 -0.503632 5 Li pz 128 -0.485435 7 Li px - 33 0.482454 2 H s 98 0.479750 6 Li s - 76 -0.442733 5 Li pz 132 -0.423351 7 Li px + 131 1.174467 7 Li s 73 1.158551 5 Li s + 14 -0.753966 1 Li s 33 -0.701056 2 H s + 102 -0.697833 6 Li s 53 -0.691300 4 H s + 72 0.470735 5 Li pz 128 0.465510 7 Li px + 76 0.419057 5 Li pz 132 0.420260 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.810339D-02 - MO Center= 7.3D-01, -8.4D-01, 8.2D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.785194D-02 + MO Center= 7.0D-01, -1.2D+00, 8.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.897143 7 Li s 73 -1.823903 5 Li s - 33 1.671793 2 H s 53 -1.615172 4 H s - 15 0.879365 1 Li px 17 -0.841462 1 Li pz - 99 0.733126 6 Li px 101 -0.733516 6 Li pz - 103 0.634294 6 Li px 105 -0.618403 6 Li pz + 33 1.690037 2 H s 53 -1.661949 4 H s + 73 -1.316242 5 Li s 131 1.179169 7 Li s + 101 -0.756249 6 Li pz 15 0.735953 1 Li px + 99 0.706960 6 Li px 17 -0.590593 1 Li pz + 103 0.560983 6 Li px 105 -0.534552 6 Li pz - Vector 18 Occ=0.000000D+00 E=-7.672127D-02 - MO Center= -1.3D+00, -2.3D-01, -1.4D+00, r^2= 4.6D+01 + Vector 18 Occ=0.000000D+00 E=-7.680767D-02 + MO Center= -9.3D-01, -2.5D-01, -1.1D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.102942 1 Li s 102 -2.607481 6 Li s - 17 0.882677 1 Li pz 15 0.802892 1 Li px - 69 -0.777909 5 Li s 127 -0.724600 7 Li s - 53 0.694409 4 H s 104 0.600552 6 Li py - 33 0.523463 2 H s 10 -0.517291 1 Li s + 14 4.067833 1 Li s 102 -2.009922 6 Li s + 17 0.866330 1 Li pz 69 -0.812407 5 Li s + 15 0.735117 1 Li px 127 -0.728419 7 Li s + 10 -0.648090 1 Li s 131 -0.578329 7 Li s + 12 -0.560429 1 Li py 53 0.497661 4 H s - Vector 19 Occ=0.000000D+00 E=-7.240651D-02 - MO Center= 3.3D-01, -5.5D-01, 3.4D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.156546D-02 + MO Center= -5.9D-01, -1.2D+00, -6.2D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.165325 6 Li s 14 -3.297831 1 Li s - 73 -1.486192 5 Li s 98 -1.367170 6 Li s - 131 -1.317856 7 Li s 103 -0.778172 6 Li px - 105 -0.768029 6 Li pz 150 0.657073 8 H s - 53 0.651996 4 H s 33 0.633765 2 H s + 102 6.985421 6 Li s 14 -3.830671 1 Li s + 131 -1.783730 7 Li s 73 -1.678061 5 Li s + 103 -1.006844 6 Li px 105 -1.000108 6 Li pz + 98 -0.809222 6 Li s 150 0.627428 8 H s + 43 -0.525382 3 H s 15 -0.452977 1 Li px - Vector 20 Occ=0.000000D+00 E=-6.924068D-02 - MO Center= 3.1D-01, -2.3D+00, 2.5D-01, r^2= 4.5D+01 + Vector 20 Occ=0.000000D+00 E=-7.027045D-02 + MO Center= -8.5D-01, -2.0D+00, -9.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.310193 1 Li s 131 -2.435318 7 Li s - 73 -2.199780 5 Li s 17 0.977964 1 Li pz - 43 -0.935595 3 H s 15 0.924293 1 Li px - 150 0.919769 8 H s 104 0.670454 6 Li py - 132 -0.639064 7 Li px 76 -0.614012 5 Li pz + 14 5.145341 1 Li s 73 -3.207358 5 Li s + 131 -3.099979 7 Li s 102 1.396215 6 Li s + 33 -1.353823 2 H s 53 -1.307114 4 H s + 98 1.000863 6 Li s 10 -0.894215 1 Li s + 15 0.858057 1 Li px 17 0.830531 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.857680D-02 - MO Center= -7.2D-01, -1.6D+00, -1.3D+00, r^2= 5.6D+01 + Vector 21 Occ=0.000000D+00 E=-6.788603D-02 + MO Center= 9.0D-01, -1.5D+00, 9.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.832494 1 Li s 73 -2.378437 5 Li s - 131 -1.754379 7 Li s 10 -1.400314 1 Li s - 15 0.879770 1 Li px 69 0.870718 5 Li s - 98 0.827006 6 Li s 127 0.756117 7 Li s - 53 -0.737460 4 H s 33 -0.704558 2 H s + 102 1.989750 6 Li s 98 -1.741598 6 Li s + 14 -1.462606 1 Li s 10 1.064570 1 Li s + 127 -0.773578 7 Li s 69 -0.749686 5 Li s + 12 0.563878 1 Li py 16 0.538019 1 Li py + 131 0.525312 7 Li s 33 0.521666 2 H s - Vector 22 Occ=0.000000D+00 E=-6.681744D-02 - MO Center= -2.7D+00, -3.9D-01, -2.2D+00, r^2= 6.1D+01 + Vector 22 Occ=0.000000D+00 E=-6.705992D-02 + MO Center= -2.1D+00, 2.7D-01, -2.0D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.042563 7 Li s 73 4.784683 5 Li s - 17 1.134912 1 Li pz 127 1.119514 7 Li s - 15 -1.045459 1 Li px 69 -1.026243 5 Li s - 134 0.793617 7 Li pz 74 -0.768527 5 Li px - 33 -0.459679 2 H s 103 -0.434147 6 Li px + 131 -5.634330 7 Li s 73 5.596575 5 Li s + 17 1.284004 1 Li pz 15 -1.226636 1 Li px + 69 -1.122584 5 Li s 127 1.112610 7 Li s + 74 -0.765657 5 Li px 134 0.757052 7 Li pz + 105 0.649439 6 Li pz 103 -0.635124 6 Li px - Vector 23 Occ=0.000000D+00 E=-6.294716D-02 - MO Center= -1.2D+00, 1.2D-01, -1.3D+00, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.230782D-02 + MO Center= -2.4D-01, 2.8D-01, -1.9D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.690515 6 Li s 98 1.942600 6 Li s - 16 -1.884421 1 Li py 10 1.439892 1 Li s - 73 -1.110392 5 Li s 14 -1.095679 1 Li s - 131 -0.972343 7 Li s 43 -0.820347 3 H s - 75 0.798810 5 Li py 133 0.791747 7 Li py + 102 3.016038 6 Li s 131 -2.913330 7 Li s + 10 1.987293 1 Li s 98 1.308900 6 Li s + 132 -1.233952 7 Li px 16 -1.047288 1 Li py + 103 -1.041861 6 Li px 74 0.917356 5 Li px + 69 -0.697357 5 Li s 70 0.692601 5 Li px - Vector 24 Occ=0.000000D+00 E=-6.194989D-02 - MO Center= -5.5D-01, -7.7D-01, -4.3D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.227984D-02 + MO Center= -1.5D+00, -4.3D-01, 7.4D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.882634 7 Li s 73 3.748297 5 Li s - 105 1.536954 6 Li pz 103 -1.462879 6 Li px - 132 -1.106073 7 Li px 76 1.075704 5 Li pz - 11 1.046746 1 Li px 13 -1.010284 1 Li pz - 101 0.831684 6 Li pz 99 -0.779976 6 Li px + 73 3.479379 5 Li s 131 -1.981897 7 Li s + 102 -1.901833 6 Li s 105 1.521201 6 Li pz + 76 1.378782 5 Li pz 10 -1.105148 1 Li s + 103 -1.083214 6 Li px 134 -0.942729 7 Li pz + 101 0.827363 6 Li pz 11 0.808303 1 Li px - Vector 25 Occ=0.000000D+00 E=-5.984586D-02 - MO Center= -2.4D+00, -1.9D+00, -2.2D+00, r^2= 5.5D+01 + Vector 25 Occ=0.000000D+00 E=-5.904661D-02 + MO Center= -1.7D+00, -2.0D+00, -1.7D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.155148 6 Li s 14 -4.127372 1 Li s - 17 -1.972072 1 Li pz 15 -1.913384 1 Li px - 10 -1.807097 1 Li s 127 0.901415 7 Li s - 69 0.860007 5 Li s 16 -0.660231 1 Li py - 43 -0.570299 3 H s 131 -0.569905 7 Li s + 102 4.910587 6 Li s 14 -3.289454 1 Li s + 17 -2.050966 1 Li pz 15 -1.979570 1 Li px + 73 -0.996796 5 Li s 16 -0.732084 1 Li py + 131 -0.725603 7 Li s 127 0.675632 7 Li s + 69 0.655170 5 Li s 98 -0.590854 6 Li s - Vector 26 Occ=0.000000D+00 E=-5.528727D-02 - MO Center= -4.0D-01, -2.7D+00, -5.2D-01, r^2= 6.4D+01 + Vector 26 Occ=0.000000D+00 E=-5.546733D-02 + MO Center= -7.0D-01, -2.5D+00, -6.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.270269 7 Li s 73 3.224852 5 Li s - 103 -1.329320 6 Li px 105 1.315515 6 Li pz - 127 -1.244123 7 Li s 69 1.186259 5 Li s - 75 -1.001834 5 Li py 132 -0.995657 7 Li px - 76 0.975692 5 Li pz 133 0.942116 7 Li py + 131 2.276635 7 Li s 73 -1.843557 5 Li s + 102 -1.302326 6 Li s 103 1.280527 6 Li px + 75 1.127798 5 Li py 133 -1.103557 7 Li py + 69 -1.005582 5 Li s 127 0.966001 7 Li s + 14 0.881156 1 Li s 105 -0.859724 6 Li pz - Vector 27 Occ=0.000000D+00 E=-5.283161D-02 - MO Center= 2.2D+00, 4.3D-01, 2.2D+00, r^2= 4.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.466529D-02 + MO Center= 7.2D-01, 2.0D-01, 8.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.723980 6 Li s 14 -6.289569 1 Li s - 131 -3.768500 7 Li s 73 -3.725852 5 Li s - 103 -2.906847 6 Li px 105 -2.916835 6 Li pz - 150 2.179689 8 H s 43 -2.115843 3 H s - 98 2.093750 6 Li s 10 -1.701564 1 Li s + 102 22.232219 6 Li s 14 -16.470465 1 Li s + 105 -3.956885 6 Li pz 103 -3.886333 6 Li px + 15 -3.271057 1 Li px 17 -3.182244 1 Li pz + 98 3.098534 6 Li s 73 -3.005793 5 Li s + 10 -2.796556 1 Li s 131 -2.771777 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.118530D-02 - MO Center= -1.3D-01, -9.5D-01, -6.6D-02, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-5.096286D-02 + MO Center= -1.6D-01, -1.4D+00, -8.0D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.303215 1 Li pz 15 3.250862 1 Li px - 73 3.253938 5 Li s 103 -3.161774 6 Li px - 105 3.156087 6 Li pz 131 -3.122629 7 Li s - 132 -2.601462 7 Li px 76 2.568512 5 Li pz - 127 -1.589481 7 Li s 69 1.523423 5 Li s + 17 -4.733758 1 Li pz 15 4.616622 1 Li px + 103 -3.052197 6 Li px 105 3.046128 6 Li pz + 132 -2.270343 7 Li px 76 2.250990 5 Li pz + 69 1.187374 5 Li s 127 -1.153928 7 Li s + 72 1.083521 5 Li pz 128 -1.076219 7 Li px - Vector 29 Occ=0.000000D+00 E=-4.500957D-02 - MO Center= -1.7D-01, -5.2D-01, -2.0D-01, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.574200D-02 + MO Center= 1.4D-01, -1.8D+00, 1.6D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.400409 6 Li s 131 -3.249837 7 Li s - 14 -3.106040 1 Li s 73 -2.816720 5 Li s - 98 2.199442 6 Li s 43 -2.140898 3 H s - 104 -2.082590 6 Li py 150 1.793598 8 H s - 10 -1.521992 1 Li s 132 -1.514736 7 Li px + 102 16.446579 6 Li s 14 -11.532573 1 Li s + 98 2.820467 6 Li s 73 -2.548260 5 Li s + 103 -2.376853 6 Li px 105 -2.357860 6 Li pz + 131 -2.361723 7 Li s 104 -1.996806 6 Li py + 10 -1.765879 1 Li s 17 -1.452437 1 Li pz - Vector 30 Occ=0.000000D+00 E=-4.173586D-02 - MO Center= -1.5D+00, -6.3D-01, -1.5D+00, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.239300D-02 + MO Center= -1.2D+00, -6.2D-01, -1.1D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 59.056671 1 Li s 102 -31.957333 6 Li s - 73 -14.003143 5 Li s 131 -12.900485 7 Li s - 16 5.861804 1 Li py 15 5.775551 1 Li px - 103 5.234132 6 Li px 105 5.162866 6 Li pz - 17 4.999949 1 Li pz 10 4.134693 1 Li s + 14 33.419331 1 Li s 131 -13.483498 7 Li s + 73 -13.220706 5 Li s 102 -6.525856 6 Li s + 16 4.906844 1 Li py 134 3.129888 7 Li pz + 74 3.111943 5 Li px 10 2.097403 1 Li s + 17 1.888555 1 Li pz 76 -1.810627 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.023384D-02 - MO Center= 2.2D-01, -1.6D+00, -4.2D-02, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-4.026960D-02 + MO Center= 1.9D-01, -1.1D+00, 2.8D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.105299 6 Li s 14 -14.240832 1 Li s - 15 -4.993057 1 Li px 17 -4.651404 1 Li pz - 103 -3.372313 6 Li px 98 3.267421 6 Li s - 105 -3.131565 6 Li pz 10 -2.405902 1 Li s - 131 -2.397390 7 Li s 104 -2.349770 6 Li py + 14 15.056062 1 Li s 102 -7.132379 6 Li s + 131 -4.079708 7 Li s 17 3.950854 1 Li pz + 15 3.911775 1 Li px 73 -3.899195 5 Li s + 10 2.249171 1 Li s 132 -2.258009 7 Li px + 76 -2.208755 5 Li pz 98 -2.047591 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.784280D-02 - MO Center= -1.0D+00, -6.3D-01, -1.1D+00, r^2= 6.9D+01 + Vector 32 Occ=0.000000D+00 E=-3.646462D-02 + MO Center= -7.3D-01, -2.1D+00, -7.9D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.023197 6 Li s 14 -14.933553 1 Li s - 131 -6.705128 7 Li s 73 -3.704006 5 Li s - 103 -3.637831 6 Li px 105 -3.491223 6 Li pz - 15 -3.446073 1 Li px 75 -2.186839 5 Li py - 98 2.175211 6 Li s 17 -2.057019 1 Li pz + 14 39.974948 1 Li s 131 -15.250134 7 Li s + 73 -14.421400 5 Li s 102 -10.103399 6 Li s + 17 3.730498 1 Li pz 15 3.321813 1 Li px + 10 3.220306 1 Li s 134 2.921045 7 Li pz + 74 2.717364 5 Li px 76 -2.675221 5 Li pz - Vector 33 Occ=0.000000D+00 E=-3.510886D-02 - MO Center= -1.5D+00, -2.5D+00, -1.7D+00, r^2= 9.0D+01 + Vector 33 Occ=0.000000D+00 E=-3.452781D-02 + MO Center= -1.0D+00, -2.1D+00, -1.1D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 85.021952 5 Li s 131 -84.931796 7 Li s - 17 38.405623 1 Li pz 15 -37.316759 1 Li px - 74 -13.341216 5 Li px 134 13.398312 7 Li pz - 76 10.308285 5 Li pz 132 -9.716300 7 Li px - 75 -4.994687 5 Li py 133 4.946778 7 Li py + 73 79.861016 5 Li s 131 -77.851804 7 Li s + 15 -35.843739 1 Li px 17 35.984970 1 Li pz + 74 -13.347444 5 Li px 134 13.088308 7 Li pz + 76 8.936913 5 Li pz 132 -8.482969 7 Li px + 75 -4.989758 5 Li py 133 4.892705 7 Li py - Vector 34 Occ=0.000000D+00 E=-3.443198D-02 - MO Center= -1.1D+00, -1.7D+00, 1.4D-01, r^2= 6.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.359430D-02 + MO Center= -2.5D-01, -1.2D+00, 6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 25.285256 7 Li s 14 -20.853204 1 Li s - 102 -20.322473 6 Li s 73 16.047174 5 Li s - 132 5.432112 7 Li px 134 -4.067426 7 Li pz - 76 3.853232 5 Li pz 103 2.848522 6 Li px - 105 2.816798 6 Li pz 10 -2.492205 1 Li s + 131 19.059746 7 Li s 73 -12.318061 5 Li s + 14 -6.449258 1 Li s 17 -5.824426 1 Li pz + 15 5.383432 1 Li px 132 3.971336 7 Li px + 134 -3.553934 7 Li pz 33 2.741165 2 H s + 76 -2.721344 5 Li pz 53 -2.542358 4 H s - Vector 35 Occ=0.000000D+00 E=-3.408258D-02 - MO Center= 1.4D+00, -9.9D-01, 4.5D-01, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-3.192162D-02 + MO Center= -5.6D-01, -1.5D+00, -1.5D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.115568 7 Li s 14 -5.033496 1 Li s - 102 -4.779882 6 Li s 15 2.650124 1 Li px - 53 2.601520 4 H s 33 -2.561830 2 H s - 17 -2.260830 1 Li pz 76 2.006445 5 Li pz - 73 1.713666 5 Li s 103 1.625222 6 Li px + 14 30.572177 1 Li s 73 -24.653865 5 Li s + 131 -22.978607 7 Li s 102 17.510326 6 Li s + 76 -5.398635 5 Li pz 74 5.319864 5 Li px + 134 5.176521 7 Li pz 132 -4.719952 7 Li px + 16 2.868173 1 Li py 105 -2.753453 6 Li pz - Vector 36 Occ=0.000000D+00 E=-3.100000D-02 - MO Center= -5.4D-01, -8.3D-01, 2.2D-01, r^2= 8.2D+01 + Vector 36 Occ=0.000000D+00 E=-3.154057D-02 + MO Center= 1.1D-01, -1.0D+00, 3.3D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 26.162863 7 Li s 73 -17.704902 5 Li s - 15 14.969843 1 Li px 17 -14.712551 1 Li pz - 134 -7.576823 7 Li pz 14 -6.299052 1 Li s - 74 5.594622 5 Li px 105 5.340603 6 Li pz - 103 -4.481005 6 Li px 133 -2.370200 7 Li py + 17 -8.672972 1 Li pz 15 7.990701 1 Li px + 131 7.886257 7 Li s 73 -7.602335 5 Li s + 103 -5.504209 6 Li px 105 5.138197 6 Li pz + 134 -4.437667 7 Li pz 74 4.337047 5 Li px + 14 -1.864342 1 Li s 132 -1.598002 7 Li px - Vector 37 Occ=0.000000D+00 E=-3.083074D-02 - MO Center= -7.6D-01, -1.7D+00, -1.3D+00, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.973657D-02 + MO Center= -1.1D+00, 2.1D-01, -1.2D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.193584 1 Li s 73 -24.586153 5 Li s - 131 -15.981496 7 Li s 102 10.770662 6 Li s - 74 5.951557 5 Li px 132 -4.188923 7 Li px - 76 -4.154161 5 Li pz 17 -3.766900 1 Li pz - 134 3.411626 7 Li pz 103 -2.776307 6 Li px + 14 47.881637 1 Li s 102 -40.523473 6 Li s + 17 6.673814 1 Li pz 105 6.553340 6 Li pz + 15 6.446198 1 Li px 103 6.082181 6 Li px + 131 -3.912585 7 Li s 16 2.838633 1 Li py + 43 -2.764238 3 H s 98 -2.756685 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.636572D-02 - MO Center= 3.0D+00, -4.6D-02, 2.9D+00, r^2= 5.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.579214D-02 + MO Center= 3.1D+00, -9.0D-01, 3.0D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.117462 6 Li s 14 -17.072614 1 Li s - 98 -7.396069 6 Li s 103 -4.854702 6 Li px - 10 4.819050 1 Li s 105 -4.688348 6 Li pz - 53 3.672533 4 H s 33 3.646094 2 H s - 15 -2.675002 1 Li px 17 -2.643600 1 Li pz + 102 20.936786 6 Li s 98 -7.589344 6 Li s + 14 -6.997928 1 Li s 73 -6.833935 5 Li s + 131 -6.619836 7 Li s 103 -5.024240 6 Li px + 105 -4.772303 6 Li pz 33 4.141234 2 H s + 53 4.059445 4 H s 10 3.630999 1 Li s - Vector 39 Occ=0.000000D+00 E=-2.583956D-02 - MO Center= -9.7D-01, -1.6D+00, -9.5D-01, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.416521D-02 + MO Center= -8.5D-01, -2.3D-01, -1.0D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.668822 1 Li s 131 -22.579977 7 Li s - 73 -21.323630 5 Li s 134 4.858416 7 Li pz - 10 -4.799979 1 Li s 132 -4.580898 7 Li px - 74 4.550669 5 Li px 76 -4.553617 5 Li pz - 16 3.989385 1 Li py 53 3.403057 4 H s + 14 28.278568 1 Li s 73 -18.894295 5 Li s + 131 -18.892469 7 Li s 102 10.183194 6 Li s + 10 -6.246569 1 Li s 76 -4.411016 5 Li pz + 132 -4.319615 7 Li px 74 3.814470 5 Li px + 134 3.809610 7 Li pz 16 2.446006 1 Li py - Vector 40 Occ=0.000000D+00 E=-1.664580D-02 - MO Center= -7.7D-01, -3.4D-01, -5.0D-01, r^2= 7.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.591712D-02 + MO Center= -3.7D-01, -1.8D-01, -4.2D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.564146 7 Li s 73 7.946897 5 Li s - 127 7.044577 7 Li s 69 -6.783086 5 Li s - 13 -4.576300 1 Li pz 11 4.489864 1 Li px - 130 -2.784305 7 Li pz 70 2.650564 5 Li px - 128 2.580075 7 Li px 72 -2.546187 5 Li pz + 73 9.616892 5 Li s 131 -9.366489 7 Li s + 69 -6.473024 5 Li s 127 6.377438 7 Li s + 13 -4.400734 1 Li pz 11 4.354035 1 Li px + 17 3.251857 1 Li pz 15 -3.173452 1 Li px + 70 2.698358 5 Li px 130 -2.700835 7 Li pz - Vector 41 Occ=0.000000D+00 E=-8.310042D-03 - MO Center= 4.1D-01, -1.9D-01, 4.2D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.255843D-02 + MO Center= 7.9D-01, 8.4D-01, 8.1D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.606950 6 Li s 131 -9.445790 7 Li s - 73 -9.320138 5 Li s 14 7.158866 1 Li s - 98 5.103201 6 Li s 10 -4.369958 1 Li s - 105 -2.398815 6 Li pz 76 -2.371529 5 Li pz - 103 -2.339765 6 Li px 132 -2.331195 7 Li px + 102 14.935358 6 Li s 131 -6.842488 7 Li s + 73 -6.352834 5 Li s 10 -4.248663 1 Li s + 98 3.342723 6 Li s 103 -3.035947 6 Li px + 105 -2.988621 6 Li pz 150 -1.803850 8 H s + 132 -1.751966 7 Li px 76 -1.678597 5 Li pz - Vector 42 Occ=0.000000D+00 E= 3.635795D-03 - MO Center= -3.4D-02, -1.3D+00, -1.4D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.581983D-03 + MO Center= 2.2D-01, -8.0D-01, 2.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.404503 1 Li s 98 -3.043964 6 Li s - 102 -2.675945 6 Li s 131 -2.084000 7 Li s - 73 -1.665080 5 Li s 69 1.364708 5 Li s - 33 1.264538 2 H s 127 1.245542 7 Li s - 100 1.138706 6 Li py 17 1.120471 1 Li pz + 14 15.461360 1 Li s 102 -11.461708 6 Li s + 131 -2.742242 7 Li s 17 2.342846 1 Li pz + 127 2.248925 7 Li s 98 -2.203690 6 Li s + 103 2.188090 6 Li px 69 2.095722 5 Li s + 105 2.042257 6 Li pz 15 1.839632 1 Li px - Vector 43 Occ=0.000000D+00 E= 1.028472D-02 - MO Center= -9.4D-01, -3.7D-01, -9.9D-01, r^2= 4.0D+01 + Vector 43 Occ=0.000000D+00 E= 5.491501D-03 + MO Center= 6.1D-01, -1.7D+00, 5.7D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.631671 1 Li s 98 6.084241 6 Li s - 73 -4.293176 5 Li s 128 -1.888178 7 Li px - 72 -1.865852 5 Li pz 101 -1.855952 6 Li pz - 102 -1.864590 6 Li s 131 -1.845920 7 Li s - 99 -1.769397 6 Li px 127 -1.694899 7 Li s + 102 18.780155 6 Li s 14 -6.180695 1 Li s + 73 -5.407205 5 Li s 131 -5.046151 7 Li s + 103 -3.151433 6 Li px 69 -3.061552 5 Li s + 105 -3.009652 6 Li pz 127 -2.989701 7 Li s + 53 2.740380 4 H s 33 2.609158 2 H s - Vector 44 Occ=0.000000D+00 E= 1.204846D-02 - MO Center= 8.8D-01, 7.8D-01, 9.3D-01, r^2= 4.7D+01 + Vector 44 Occ=0.000000D+00 E= 9.685884D-03 + MO Center= -4.5D-01, -2.1D-01, -3.9D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.749779 6 Li s 73 -14.513766 5 Li s - 14 -8.694953 1 Li s 103 -5.713569 6 Li px - 17 -4.755703 1 Li pz 105 -4.714202 6 Li pz - 131 -4.592610 7 Li s 127 -3.672504 7 Li s - 33 3.375123 2 H s 10 -2.748284 1 Li s + 102 19.684560 6 Li s 14 -12.616771 1 Li s + 98 -7.070737 6 Li s 105 -3.473222 6 Li pz + 103 -3.349419 6 Li px 131 -3.286109 7 Li s + 53 3.091423 4 H s 33 2.884795 2 H s + 73 -1.836331 5 Li s 15 -1.822118 1 Li px - Vector 45 Occ=0.000000D+00 E= 1.259466D-02 - MO Center= -3.9D-01, -1.3D+00, -6.9D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.149896D-02 + MO Center= -5.6D-01, -1.6D+00, -6.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.434649 7 Li s 73 -14.083182 5 Li s - 15 10.508018 1 Li px 17 -9.767820 1 Li pz - 102 -8.263288 6 Li s 134 -3.446140 7 Li pz - 69 3.298192 5 Li s 13 3.233143 1 Li pz - 11 -2.888662 1 Li px 74 2.835514 5 Li px + 73 18.436592 5 Li s 131 -17.095748 7 Li s + 15 -11.438464 1 Li px 17 11.219501 1 Li pz + 74 -3.764097 5 Li px 134 3.625097 7 Li pz + 11 3.415523 1 Li px 13 -3.272593 1 Li pz + 105 -2.195399 6 Li pz 103 2.072608 6 Li px - Vector 46 Occ=0.000000D+00 E= 1.435107D-02 - MO Center= -7.8D-01, -3.0D+00, -8.1D-01, r^2= 3.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.502201D-02 + MO Center= -9.8D-01, -2.9D+00, -9.4D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.468312 1 Li px 14 4.645118 1 Li s - 17 -4.287134 1 Li pz 73 -4.292305 5 Li s - 102 -3.110965 6 Li s 105 3.076228 6 Li pz - 131 2.689480 7 Li s 33 -2.128748 2 H s - 103 -1.924972 6 Li px 127 1.907388 7 Li s + 73 5.292324 5 Li s 131 -4.524718 7 Li s + 33 -2.390161 2 H s 53 2.327805 4 H s + 127 2.326601 7 Li s 69 -2.290939 5 Li s + 105 2.000307 6 Li pz 103 -1.735596 6 Li px + 76 1.263665 5 Li pz 129 -1.185089 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.546520D-02 - MO Center= -7.8D-02, -8.7D-01, -2.6D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.641903D-02 + MO Center= -1.0D-01, -8.9D-01, -8.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.668846 1 Li s 102 -18.518942 6 Li s - 131 -12.355342 7 Li s 73 -11.841354 5 Li s - 10 -5.437554 1 Li s 17 5.464175 1 Li pz - 15 4.716104 1 Li px 103 3.823860 6 Li px - 16 3.414958 1 Li py 98 3.278728 6 Li s + 14 37.641666 1 Li s 102 -13.212949 6 Li s + 131 -12.507487 7 Li s 73 -11.705776 5 Li s + 10 -5.158605 1 Li s 17 5.115812 1 Li pz + 15 4.503213 1 Li px 76 -3.016534 5 Li pz + 132 -2.948366 7 Li px 103 2.890448 6 Li px - Vector 48 Occ=0.000000D+00 E= 2.496233D-02 - MO Center= -3.9D-01, -1.5D+00, -3.5D-01, r^2= 2.5D+01 + Vector 48 Occ=0.000000D+00 E= 2.375895D-02 + MO Center= -4.5D-01, -1.3D+00, -4.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.446339 5 Li s 131 -14.779334 7 Li s - 33 -7.637722 2 H s 53 7.259486 4 H s - 69 -6.823548 5 Li s 127 6.740111 7 Li s - 17 6.398267 1 Li pz 15 -5.915396 1 Li px - 74 -2.785094 5 Li px 134 2.764623 7 Li pz + 73 17.931885 5 Li s 131 -17.759106 7 Li s + 53 7.271230 4 H s 17 7.227187 1 Li pz + 15 -7.004979 1 Li px 33 -6.998060 2 H s + 69 -6.200657 5 Li s 127 6.020111 7 Li s + 74 -3.073226 5 Li px 134 3.067137 7 Li pz - Vector 49 Occ=0.000000D+00 E= 2.636389D-02 - MO Center= -1.3D-01, -1.6D+00, -3.7D-02, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.555598D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.499840 6 Li s 14 -14.623061 1 Li s - 131 -10.734612 7 Li s 73 -8.471155 5 Li s - 98 -7.898756 6 Li s 10 5.988939 1 Li s - 103 -5.105293 6 Li px 105 -5.047830 6 Li pz - 15 -3.845451 1 Li px 17 -2.904471 1 Li pz + 102 31.733460 6 Li s 14 -18.660187 1 Li s + 98 -8.725095 6 Li s 10 7.100189 1 Li s + 73 -7.073340 5 Li s 131 -6.610935 7 Li s + 103 -4.922912 6 Li px 105 -4.850105 6 Li pz + 17 -3.808226 1 Li pz 15 -3.660129 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.894846D-02 - MO Center= 1.9D-01, -1.0D+00, -8.2D-01, r^2= 3.3D+01 + Vector 50 Occ=0.000000D+00 E= 2.814347D-02 + MO Center= -2.9D-01, -1.1D+00, -1.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.508413 5 Li s 17 2.981069 1 Li pz - 102 -2.560905 6 Li s 53 -2.517656 4 H s - 15 -2.275185 1 Li px 69 2.072019 5 Li s - 72 1.974540 5 Li pz 74 -1.821144 5 Li px - 101 1.809249 6 Li pz 103 1.642196 6 Li px + 102 5.106518 6 Li s 14 -2.859527 1 Li s + 131 -2.219678 7 Li s 98 2.175442 6 Li s + 100 1.672728 6 Li py 15 -1.609650 1 Li px + 71 -1.279508 5 Li py 129 -1.276689 7 Li py + 133 1.252828 7 Li py 128 -1.171121 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.928515D-02 - MO Center= -9.0D-01, -9.3D-01, 2.4D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 2.890656D-02 + MO Center= -4.7D-01, -1.1D+00, -3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.010194 7 Li s 15 3.290737 1 Li px - 73 -3.221013 5 Li s 17 -2.923123 1 Li pz - 33 -2.403700 2 H s 14 -1.984350 1 Li s - 128 1.965214 7 Li px 127 1.937302 7 Li s - 134 -1.931220 7 Li pz 98 -1.916540 6 Li s + 73 4.070812 5 Li s 131 -3.639771 7 Li s + 17 3.303241 1 Li pz 15 -3.235708 1 Li px + 33 2.046134 2 H s 74 -2.018417 5 Li px + 53 -1.962576 4 H s 134 1.935149 7 Li pz + 105 -1.913247 6 Li pz 103 1.867444 6 Li px - Vector 52 Occ=0.000000D+00 E= 4.074203D-02 - MO Center= -6.5D-01, -1.1D+00, -5.8D-01, r^2= 3.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.146526D-02 + MO Center= -9.6D-01, -2.4D+00, -1.4D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.336655 7 Li s 73 38.548271 5 Li s - 17 16.321783 1 Li pz 15 -15.902934 1 Li px - 134 5.910823 7 Li pz 74 -5.773109 5 Li px - 127 5.670619 7 Li s 69 -5.638282 5 Li s - 76 5.049574 5 Li pz 132 -5.007635 7 Li px + 14 30.614147 1 Li s 73 -17.356847 5 Li s + 131 -9.834421 7 Li s 10 -4.027261 1 Li s + 74 3.603437 5 Li px 102 -3.141596 6 Li s + 15 2.991505 1 Li px 98 -2.882073 6 Li s + 69 2.756085 5 Li s 76 -2.719201 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.209402D-02 - MO Center= -8.8D-01, -2.6D+00, -8.8D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.241957D-02 + MO Center= -7.3D-01, -1.1D+00, -2.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.314017 1 Li s 131 -9.497187 7 Li s - 73 -9.159609 5 Li s 102 -3.565735 6 Li s - 10 -2.547310 1 Li s 12 2.190125 1 Li py - 134 2.011407 7 Li pz 74 1.953582 5 Li px - 69 1.758537 5 Li s 127 1.670951 7 Li s + 131 -36.109860 7 Li s 73 33.157618 5 Li s + 17 14.578182 1 Li pz 15 -14.100660 1 Li px + 134 5.684141 7 Li pz 74 -4.937521 5 Li px + 127 4.732347 7 Li s 53 -4.688922 4 H s + 132 -4.676274 7 Li px 33 4.641172 2 H s - Vector 54 Occ=0.000000D+00 E= 4.578235D-02 - MO Center= -1.5D+00, -8.2D-01, -1.5D+00, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 4.596200D-02 + MO Center= -1.2D+00, -6.9D-01, -1.2D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.992132 1 Li s 131 -16.916988 7 Li s - 73 -15.796107 5 Li s 10 -6.162200 1 Li s - 102 6.013371 6 Li s 98 -4.304708 6 Li s - 134 3.807822 7 Li pz 69 3.682975 5 Li s - 127 3.678027 7 Li s 74 3.591653 5 Li px + 14 16.991814 1 Li s 73 -12.520848 5 Li s + 131 -11.492212 7 Li s 102 7.251640 6 Li s + 10 -5.536677 1 Li s 98 -3.172264 6 Li s + 69 3.019003 5 Li s 16 2.940152 1 Li py + 127 2.930912 7 Li s 74 2.812718 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.583207D-02 - MO Center= -7.9D-02, -1.2D+00, -3.0D-02, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.550354D-02 + MO Center= 5.6D-02, -1.2D+00, -2.9D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.568209 5 Li s 131 -6.703949 7 Li s - 33 5.703008 2 H s 53 -5.423214 4 H s - 15 -4.296258 1 Li px 17 4.310827 1 Li pz - 11 1.625949 1 Li px 13 -1.516893 1 Li pz - 127 -1.442236 7 Li s 128 -1.386479 7 Li px + 33 5.963679 2 H s 53 -5.560270 4 H s + 131 -4.410625 7 Li s 73 3.651553 5 Li s + 17 2.940606 1 Li pz 15 -2.824505 1 Li px + 69 2.548178 5 Li s 127 -2.332523 7 Li s + 72 1.581205 5 Li pz 128 -1.503720 7 Li px - Vector 56 Occ=0.000000D+00 E= 5.866429D-02 - MO Center= 3.7D-01, -1.4D+00, 1.3D-01, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 5.941795D-02 + MO Center= 1.9D-01, -1.7D+00, 2.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.095760 4 H s 33 9.038820 2 H s - 98 -9.020409 6 Li s 14 -7.238418 1 Li s - 10 6.102602 1 Li s 131 5.185415 7 Li s - 73 4.598045 5 Li s 69 -4.543138 5 Li s - 127 -3.970630 7 Li s 101 2.510612 6 Li pz + 33 9.855270 2 H s 53 9.386068 4 H s + 98 -8.354981 6 Li s 14 -7.632583 1 Li s + 10 5.795664 1 Li s 69 -4.579127 5 Li s + 127 -4.580444 7 Li s 73 4.408329 5 Li s + 131 3.969896 7 Li s 99 2.396286 6 Li px - Vector 57 Occ=0.000000D+00 E= 7.434235D-02 - MO Center= -3.5D-02, 4.4D-01, -2.8D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.285999D-02 + MO Center= -8.7D-01, -1.3D+00, -9.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.720460 1 Li s 33 -3.974920 2 H s - 53 -3.627428 4 H s 14 -3.203994 1 Li s - 73 2.199155 5 Li s 150 -2.042978 8 H s - 11 2.031524 1 Li px 43 1.973413 3 H s - 42 -1.475751 3 H s 149 1.468306 8 H s + 73 9.544111 5 Li s 131 -9.356840 7 Li s + 127 6.620740 7 Li s 69 -6.314640 5 Li s + 11 4.907597 1 Li px 13 -4.610731 1 Li pz + 17 4.427725 1 Li pz 15 -4.334342 1 Li px + 70 2.491653 5 Li px 130 -2.495227 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.550842D-02 - MO Center= -2.1D-01, 3.9D-01, -1.8D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.662282D-02 + MO Center= -8.2D-01, -1.4D+00, -7.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.843010 6 Li s 53 7.687979 4 H s - 33 7.587724 2 H s 131 -4.306161 7 Li s - 73 -4.131241 5 Li s 69 -3.169503 5 Li s - 127 -3.077389 7 Li s 10 -3.042251 1 Li s - 150 -2.968770 8 H s 43 2.540429 3 H s + 33 7.632088 2 H s 53 7.595613 4 H s + 10 -6.453458 1 Li s 102 5.011780 6 Li s + 131 -2.931752 7 Li s 13 -2.785834 1 Li pz + 69 -2.343499 5 Li s 11 -2.131732 1 Li px + 94 -1.539727 6 Li s 73 -1.486882 5 Li s - Vector 59 Occ=0.000000D+00 E= 7.899839D-02 - MO Center= -1.1D+00, -1.4D+00, -6.8D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 8.249185D-02 + MO Center= 4.7D-01, 2.5D+00, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.910941 7 Li s 127 -7.113480 7 Li s - 73 -6.909653 5 Li s 69 6.572808 5 Li s - 13 4.857905 1 Li pz 11 -4.500873 1 Li px - 17 -3.373464 1 Li pz 15 3.200681 1 Li px - 130 2.660087 7 Li pz 70 -2.331640 5 Li px + 102 13.807952 6 Li s 14 -6.481005 1 Li s + 150 -3.794009 8 H s 43 3.419935 3 H s + 73 -3.416871 5 Li s 131 -3.364859 7 Li s + 103 -2.404947 6 Li px 105 -2.385295 6 Li pz + 149 2.236755 8 H s 42 -2.132833 3 H s - Vector 60 Occ=0.000000D+00 E= 9.662382D-02 - MO Center= -5.0D-01, -9.5D-01, -2.2D-01, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 9.627871D-02 + MO Center= 2.8D-01, 5.7D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.952967 2 H s 53 -2.419754 4 H s - 127 -1.744891 7 Li s 98 -1.419119 6 Li s - 102 -1.389480 6 Li s 32 -1.366934 2 H s - 10 1.303490 1 Li s 14 1.169767 1 Li s - 150 1.031835 8 H s 69 0.976192 5 Li s + 14 7.728537 1 Li s 102 -7.527945 6 Li s + 98 -3.433480 6 Li s 10 3.334581 1 Li s + 43 -2.879000 3 H s 150 2.837314 8 H s + 42 1.513402 3 H s 149 -1.511937 8 H s + 99 1.444737 6 Li px 101 1.436236 6 Li pz - Vector 61 Occ=0.000000D+00 E= 9.709399D-02 - MO Center= 2.8D-01, 1.5D-01, -7.8D-02, r^2= 1.9D+01 + Vector 61 Occ=0.000000D+00 E= 9.769809D-02 + MO Center= -4.2D-01, -1.2D+00, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.565785 6 Li s 98 3.003736 6 Li s - 10 -2.706192 1 Li s 14 -2.413737 1 Li s - 150 -2.376008 8 H s 43 2.208912 3 H s - 53 -1.715466 4 H s 52 1.580833 4 H s - 149 1.315132 8 H s 101 -1.248462 6 Li pz + 33 3.388297 2 H s 53 -3.357112 4 H s + 127 -1.362019 7 Li s 69 1.300083 5 Li s + 14 0.869051 1 Li s 32 -0.749642 2 H s + 102 -0.590554 6 Li s 128 -0.571676 7 Li px + 52 0.567378 4 H s 72 0.542699 5 Li pz - Vector 62 Occ=0.000000D+00 E= 1.173238D-01 - MO Center= -6.1D-01, -1.4D+00, -8.2D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 1.150553D-01 + MO Center= -7.6D-01, -1.4D+00, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.422886 7 Li s 69 -5.365968 5 Li s - 53 5.081233 4 H s 33 -4.439738 2 H s - 131 -4.160684 7 Li s 73 4.010495 5 Li s - 13 -3.270672 1 Li pz 11 3.080634 1 Li px - 17 1.835337 1 Li pz 15 -1.718836 1 Li px + 69 4.904765 5 Li s 127 -4.922769 7 Li s + 33 4.833948 2 H s 73 -4.582447 5 Li s + 131 4.429039 7 Li s 53 -4.192676 4 H s + 11 -3.004573 1 Li px 13 2.924781 1 Li pz + 17 -2.042009 1 Li pz 15 2.022169 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.272050D-01 - MO Center= -1.5D-01, -1.3D+00, -1.3D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.237197D-01 + MO Center= -9.9D-02, -1.3D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.418122 4 H s 33 3.570692 2 H s - 10 -2.518626 1 Li s 14 1.876245 1 Li s - 94 -1.691622 6 Li s 102 -1.347780 6 Li s - 97 1.263917 6 Li pz 11 -1.221068 1 Li px - 68 -1.114095 5 Li pz 95 1.103011 6 Li px + 33 4.743409 2 H s 53 4.420568 4 H s + 10 -2.684393 1 Li s 14 2.140518 1 Li s + 94 -1.710479 6 Li s 95 1.291291 6 Li px + 97 1.194508 6 Li pz 13 -1.166805 1 Li pz + 124 -1.048619 7 Li px 98 -1.037437 6 Li s - Vector 64 Occ=0.000000D+00 E= 1.335121D-01 - MO Center= -8.8D-02, -1.4D+00, -2.1D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.309070D-01 + MO Center= -2.0D-01, -1.4D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.435569 2 H s 53 -5.557343 4 H s - 13 -1.362806 1 Li pz 95 1.232071 6 Li px - 11 1.118416 1 Li px 123 -1.110531 7 Li s - 124 -1.093008 7 Li px 97 -1.054442 6 Li pz - 65 0.985728 5 Li s 68 0.911373 5 Li pz + 53 -6.221525 4 H s 33 5.816373 2 H s + 11 1.212440 1 Li px 97 -1.195262 6 Li pz + 13 -1.111748 1 Li pz 95 1.072697 6 Li px + 65 1.062532 5 Li s 68 1.031336 5 Li pz + 123 -0.962211 7 Li s 124 -0.918929 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.417149D-01 - MO Center= -7.0D-01, -1.3D+00, -5.2D-01, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.399286D-01 + MO Center= -5.2D-01, -1.2D+00, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.288217 1 Li s 53 2.275330 4 H s - 33 1.832547 2 H s 131 -1.368579 7 Li s - 73 -1.324911 5 Li s 10 -1.090063 1 Li s - 98 -1.058840 6 Li s 7 -0.617112 1 Li px - 9 -0.619502 1 Li pz 69 -0.600079 5 Li s + 14 2.658247 1 Li s 33 2.079037 2 H s + 53 1.734929 4 H s 102 -1.367087 6 Li s + 98 -0.892822 6 Li s 10 -0.786529 1 Li s + 86 0.624250 5 Li dyy 73 -0.604653 5 Li s + 127 -0.606121 7 Li s 131 -0.605847 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.564689D-01 - MO Center= -6.9D-01, -1.2D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.539278D-01 + MO Center= -6.5D-01, -1.1D+00, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.067307 6 Li s 33 -2.162546 2 H s - 98 2.068963 6 Li s 53 -2.026334 4 H s - 73 -1.482868 5 Li s 131 -1.421126 7 Li s - 10 -1.167659 1 Li s 145 -0.932943 7 Li dyz - 84 -0.918866 5 Li dxy 99 -0.596599 6 Li px + 98 -2.183069 6 Li s 53 2.149271 4 H s + 33 2.137548 2 H s 10 1.509393 1 Li s + 102 -1.145049 6 Li s 84 1.120078 5 Li dxy + 145 1.114578 7 Li dyz 131 0.732582 7 Li s + 73 0.725320 5 Li s 69 -0.687726 5 Li s - Vector 67 Occ=0.000000D+00 E= 1.822082D-01 - MO Center= -2.9D-01, -1.1D+00, -4.7D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.761787D-01 + MO Center= -3.5D-01, -1.1D+00, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.962851 6 Li s 14 -3.808778 1 Li s - 10 1.645625 1 Li s 98 -1.642333 6 Li s - 87 -1.001468 5 Li dyz 33 0.906971 2 H s - 53 0.907433 4 H s 105 -0.863957 6 Li pz - 103 -0.859002 6 Li px 142 -0.851851 7 Li dxy + 102 -4.091369 6 Li s 14 3.997098 1 Li s + 10 -1.964258 1 Li s 98 1.884557 6 Li s + 33 -1.066131 2 H s 53 -1.064222 4 H s + 142 0.904100 7 Li dxy 87 0.895480 5 Li dyz + 103 0.777971 6 Li px 6 0.771062 1 Li s - Vector 68 Occ=0.000000D+00 E= 1.853069D-01 - MO Center= 3.4D-02, -1.1D+00, 2.3D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.827133D-01 + MO Center= 1.5D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.023961 6 Li dxy 116 -0.955690 6 Li dyz - 142 0.922029 7 Li dxy 87 -0.747876 5 Li dyz - 53 -0.711693 4 H s 52 -0.654359 4 H s - 32 0.644562 2 H s 33 0.521413 2 H s - 84 -0.487927 5 Li dxy 13 -0.458100 1 Li pz + 33 1.029031 2 H s 116 -1.001459 6 Li dyz + 113 0.979878 6 Li dxy 87 -0.941857 5 Li dyz + 142 0.935699 7 Li dxy 53 -0.918741 4 H s + 52 -0.697643 4 H s 32 0.689763 2 H s + 145 0.483964 7 Li dyz 84 -0.476611 5 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.066055D-01 - MO Center= -2.6D-02, -1.3D+00, -6.9D-02, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.031893D-01 + MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.103536 4 H s 33 4.028249 2 H s - 69 -2.979078 5 Li s 127 -2.845609 7 Li s - 94 -2.060603 6 Li s 10 1.937326 1 Li s - 102 1.538491 6 Li s 98 -1.422145 6 Li s - 114 1.286334 6 Li dxz 72 -1.088276 5 Li pz + 127 2.529320 7 Li s 69 2.484140 5 Li s + 33 -1.868242 2 H s 10 -1.637683 1 Li s + 53 -1.638212 4 H s 94 1.339809 6 Li s + 14 -1.310087 1 Li s 85 -1.010368 5 Li dxz + 143 -1.010625 7 Li dxz 72 0.983990 5 Li pz - Vector 70 Occ=0.000000D+00 E= 2.192587D-01 - MO Center= -3.7D-01, -1.6D+00, -4.3D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.206534D-01 + MO Center= -4.1D-01, -1.6D+00, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.746629 4 H s 33 9.528902 2 H s - 98 -9.198782 6 Li s 14 -3.802175 1 Li s - 102 3.662844 6 Li s 94 -2.670741 6 Li s - 6 -2.360833 1 Li s 65 -1.928047 5 Li s - 123 -1.927966 7 Li s 99 1.861133 6 Li px + 33 10.059347 2 H s 53 9.784504 4 H s + 98 -7.768193 6 Li s 102 3.743530 6 Li s + 94 -2.822230 6 Li s 6 -2.599376 1 Li s + 127 -2.392441 7 Li s 14 -2.358805 1 Li s + 69 -2.292653 5 Li s 65 -1.862003 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.264829D-01 - MO Center= 4.4D-01, -1.1D+00, 3.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.213760D-01 + MO Center= 5.8D-01, -1.3D+00, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.898640 1 Li s 98 -4.904504 6 Li s - 73 -2.712344 5 Li s 131 -2.724573 7 Li s - 33 1.727660 2 H s 53 1.634727 4 H s - 127 1.371668 7 Li s 69 1.307297 5 Li s - 99 1.230507 6 Li px 101 1.206258 6 Li pz + 98 6.794082 6 Li s 14 -4.905982 1 Li s + 53 -4.173177 4 H s 33 -3.820921 2 H s + 73 2.876883 5 Li s 131 2.876521 7 Li s + 52 -1.568498 4 H s 94 1.548282 6 Li s + 99 -1.524258 6 Li px 101 -1.520546 6 Li pz - Vector 72 Occ=0.000000D+00 E= 2.323438D-01 - MO Center= -5.8D-01, -1.4D+00, -5.1D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.294947D-01 + MO Center= -6.5D-01, -1.4D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.310007 7 Li s 73 5.820025 5 Li s - 17 3.921363 1 Li pz 15 -3.773024 1 Li px - 127 -1.397404 7 Li s 69 1.354636 5 Li s - 134 1.179395 7 Li pz 74 -1.100096 5 Li px - 99 -0.959488 6 Li px 101 0.946381 6 Li pz + 73 4.804127 5 Li s 131 -4.758417 7 Li s + 17 2.976092 1 Li pz 15 -2.923060 1 Li px + 33 -2.571390 2 H s 53 2.470728 4 H s + 9 0.941362 1 Li pz 7 -0.932815 1 Li px + 127 -0.897286 7 Li s 69 0.864884 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.461639D-01 - MO Center= -3.8D-01, -1.3D+00, -4.0D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.408657D-01 + MO Center= -2.2D-01, -1.2D+00, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.535053 4 H s 33 5.043642 2 H s - 52 -2.324498 4 H s 69 2.317920 5 Li s - 127 -2.283443 7 Li s 32 2.087513 2 H s - 97 -1.506438 6 Li pz 68 1.463271 5 Li pz - 95 1.394493 6 Li px 124 -1.328589 7 Li px + 33 4.628728 2 H s 53 -4.497209 4 H s + 69 2.546444 5 Li s 127 -2.532142 7 Li s + 32 2.006916 2 H s 52 -1.832041 4 H s + 95 1.273585 6 Li px 124 -1.246543 7 Li px + 68 1.204320 5 Li pz 72 1.147140 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.582443D-01 - MO Center= -6.3D-01, -1.5D+00, -2.8D-01, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 2.515826D-01 + MO Center= -8.1D-01, -1.6D+00, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.249999 2 H s 33 3.146755 2 H s - 14 2.607129 1 Li s 102 -2.409641 6 Li s - 53 -1.474638 4 H s 124 -1.424782 7 Li px - 95 1.348031 6 Li px 28 1.213438 1 Li dyz - 116 1.177928 6 Li dyz 52 -1.169432 4 H s + 33 3.304140 2 H s 53 -2.956156 4 H s + 32 2.862244 2 H s 52 -2.785901 4 H s + 95 1.467336 6 Li px 73 -1.417995 5 Li s + 97 -1.313173 6 Li pz 131 1.240910 7 Li s + 124 -1.222209 7 Li px 68 1.213735 5 Li pz - Vector 75 Occ=0.000000D+00 E= 2.590198D-01 - MO Center= -3.0D-01, -1.5D+00, -5.9D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.613024D-01 + MO Center= -1.6D-01, -1.5D+00, -1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.004311 4 H s 53 3.007682 4 H s - 14 2.726076 1 Li s 102 -2.558172 6 Li s - 68 -1.339319 5 Li pz 97 1.227084 6 Li pz - 25 1.210769 1 Li dxy 113 1.212469 6 Li dxy - 24 -1.154689 1 Li dxx 65 -1.120052 5 Li s + 14 4.294041 1 Li s 102 -3.639797 6 Li s + 25 1.453712 1 Li dxy 28 1.453073 1 Li dyz + 52 1.429256 4 H s 113 1.413039 6 Li dxy + 116 1.371515 6 Li dyz 32 1.296884 2 H s + 53 1.005273 4 H s 33 0.852752 2 H s - Vector 76 Occ=0.000000D+00 E= 2.911907D-01 - MO Center= -1.8D-01, -1.3D+00, -1.6D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.869228D-01 + MO Center= 4.9D-01, -1.3D+00, 3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.284444 4 H s 33 5.127524 2 H s - 52 4.634362 4 H s 32 4.566700 2 H s - 94 -4.503681 6 Li s 10 -4.079127 1 Li s - 102 3.050222 6 Li s 65 -2.842603 5 Li s - 123 -2.818628 7 Li s 68 -2.703793 5 Li pz + 102 7.200593 6 Li s 94 -5.803887 6 Li s + 14 -5.731408 1 Li s 95 4.150342 6 Li px + 97 3.950672 6 Li pz 32 3.781654 2 H s + 33 3.711161 2 H s 52 3.711645 4 H s + 53 3.623067 4 H s 65 -2.402468 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.998548D-01 - MO Center= 7.0D-02, -9.3D-01, 5.3D-02, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.941262D-01 + MO Center= -4.6D-01, -1.2D+00, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.709803 1 Li s 102 -10.180927 6 Li s - 10 -5.012457 1 Li s 6 -4.369426 1 Li s - 94 4.236981 6 Li s 7 -3.871885 1 Li px - 9 -3.883562 1 Li pz 95 -3.786273 6 Li px - 131 -3.686797 7 Li s 73 -3.638298 5 Li s + 14 16.900524 1 Li s 102 -10.201013 6 Li s + 10 -6.436079 1 Li s 6 -4.587661 1 Li s + 7 -3.897792 1 Li px 9 -3.824329 1 Li pz + 53 3.465614 4 H s 131 -3.196494 7 Li s + 73 -2.956932 5 Li s 95 -2.847056 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.042527D-01 - MO Center= -4.4D-01, -1.6D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 3.026750D-01 + MO Center= -5.9D-01, -1.5D+00, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.776536 2 H s 53 -7.738083 4 H s - 32 5.566265 2 H s 52 -5.482445 4 H s - 97 -3.506903 6 Li pz 95 3.165013 6 Li px - 124 -3.169982 7 Li px 68 3.141910 5 Li pz - 127 -3.062715 7 Li s 69 3.014428 5 Li s + 33 7.458655 2 H s 53 -7.047611 4 H s + 32 5.451187 2 H s 52 -5.244185 4 H s + 97 -3.210461 6 Li pz 95 2.968106 6 Li px + 68 2.757067 5 Li pz 124 -2.708312 7 Li px + 65 2.290061 5 Li s 123 -2.217778 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.139815D-01 - MO Center= -7.0D-01, -1.2D+00, -7.4D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.082447D-01 + MO Center= -4.8D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.103206 5 Li s 131 -5.063446 7 Li s - 69 -3.258116 5 Li s 127 3.047781 7 Li s - 53 2.553804 4 H s 65 -2.166402 5 Li s - 33 -2.004578 2 H s 123 1.990748 7 Li s - 17 1.888838 1 Li pz 15 -1.824638 1 Li px + 73 5.960565 5 Li s 131 -5.494814 7 Li s + 33 -4.807039 2 H s 53 4.501840 4 H s + 69 -3.844840 5 Li s 127 3.795408 7 Li s + 32 -2.953007 2 H s 52 2.915664 4 H s + 65 -2.611313 5 Li s 123 2.530754 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.420051D-01 - MO Center= -2.6D-01, 4.8D-01, -1.9D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.408927D-01 + MO Center= -3.4D-01, 4.8D-01, -2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.115422 1 Li s 131 -4.860165 7 Li s - 73 -4.428222 5 Li s 102 -3.514427 6 Li s - 10 -3.175489 1 Li s 123 2.938776 7 Li s - 65 2.864866 5 Li s 53 -2.767409 4 H s - 69 2.695845 5 Li s 127 2.642950 7 Li s + 14 10.634820 1 Li s 73 -4.719231 5 Li s + 131 -4.621626 7 Li s 33 -3.672296 2 H s + 53 -3.185074 4 H s 10 -3.077948 1 Li s + 127 2.880847 7 Li s 123 2.766773 7 Li s + 69 2.743903 5 Li s 65 2.726734 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.590540D-01 - MO Center= -3.8D-01, 8.0D-01, -2.7D-01, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.502661D-01 + MO Center= 6.2D-02, 1.3D+00, 7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.163353 6 Li s 131 -5.415265 7 Li s - 73 -4.964270 5 Li s 53 3.162922 4 H s - 98 -3.081594 6 Li s 33 3.040115 2 H s - 103 -2.056363 6 Li px 105 -1.984923 6 Li pz - 123 1.888009 7 Li s 65 1.746713 5 Li s + 102 8.460297 6 Li s 73 -4.737233 5 Li s + 131 -4.594647 7 Li s 10 -3.096494 1 Li s + 26 2.019662 1 Li dxz 65 1.877918 5 Li s + 123 1.866496 7 Li s 98 -1.589427 6 Li s + 95 1.575045 6 Li px 97 1.551944 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.628759D-01 - MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.603083D-01 + MO Center= -6.7D-01, -1.1D+00, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.041089 6 Li s 131 -5.044968 7 Li s - 73 -4.327024 5 Li s 14 3.931255 1 Li s - 10 -2.671948 1 Li s 53 -2.278256 4 H s - 33 -2.071809 2 H s 6 -2.042464 1 Li s - 127 1.803257 7 Li s 94 -1.766173 6 Li s + 53 2.977021 4 H s 33 2.847748 2 H s + 102 1.771957 6 Li s 6 1.612144 1 Li s + 98 -1.279837 6 Li s 65 1.216445 5 Li s + 123 1.206945 7 Li s 14 -1.178284 1 Li s + 27 -0.977416 1 Li dyy 24 -0.916677 1 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.764981D-01 - MO Center= -1.1D+00, -1.3D+00, 3.5D-01, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.794476D-01 + MO Center= 2.9D-01, -1.2D+00, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.115837 1 Li s 131 -6.835429 7 Li s - 94 -2.664147 6 Li s 17 1.906535 1 Li pz - 98 -1.695818 6 Li s 126 -1.381923 7 Li pz - 10 1.296177 1 Li s 32 1.233344 2 H s - 115 1.200253 6 Li dyy 117 1.201012 6 Li dzz + 14 8.294640 1 Li s 73 -6.604783 5 Li s + 94 -3.051002 6 Li s 131 -2.185056 7 Li s + 98 -2.109840 6 Li s 115 1.630914 6 Li dyy + 112 1.581548 6 Li dxx 65 1.414302 5 Li s + 117 1.341445 6 Li dzz 15 1.313855 1 Li px - Vector 84 Occ=0.000000D+00 E= 3.775173D-01 - MO Center= 4.3D-01, -1.1D+00, -1.2D+00, r^2= 1.9D+01 + Vector 84 Occ=0.000000D+00 E= 3.816154D-01 + MO Center= -7.4D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.704455 5 Li s 131 -10.475086 7 Li s - 15 -4.581241 1 Li px 17 4.391139 1 Li pz - 53 -3.436004 4 H s 33 3.182944 2 H s - 65 -2.862008 5 Li s 123 2.590808 7 Li s - 14 -2.262099 1 Li s 88 1.917661 5 Li dzz + 131 12.101817 7 Li s 73 -10.326417 5 Li s + 17 -4.449494 1 Li pz 15 4.302191 1 Li px + 53 3.788404 4 H s 33 -3.598478 2 H s + 123 -3.097986 7 Li s 65 2.613912 5 Li s + 141 1.980196 7 Li dxx 32 -1.858364 2 H s - Vector 85 Occ=0.000000D+00 E= 3.903067D-01 - MO Center= 1.4D-01, -8.3D-01, -1.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.891437D-01 + MO Center= -8.7D-01, -1.3D+00, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.696853 6 Li s 14 -1.531351 1 Li s - 33 -1.495240 2 H s 53 -1.287723 4 H s - 96 -0.952711 6 Li py 66 0.857180 5 Li px - 92 0.854033 6 Li py 126 0.775752 7 Li pz - 127 0.723807 7 Li s 52 0.683538 4 H s + 14 3.516979 1 Li s 102 -3.266310 6 Li s + 53 2.480184 4 H s 126 -1.197440 7 Li pz + 33 1.168473 2 H s 15 1.040886 1 Li px + 94 0.979942 6 Li s 66 -0.939111 5 Li px + 11 -0.891165 1 Li px 115 -0.817528 6 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.918106D-01 - MO Center= 6.1D-01, -8.2D-01, -9.3D-01, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.901986D-01 + MO Center= 4.6D-01, -1.1D+00, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.159132 6 Li s 14 -1.944885 1 Li s - 73 -1.853935 5 Li s 33 -1.604063 2 H s - 94 -1.469812 6 Li s 17 -1.000454 1 Li pz - 105 -0.985466 6 Li pz 115 0.982772 6 Li dyy - 112 0.906053 6 Li dxx 13 0.864890 1 Li pz + 131 -2.940719 7 Li s 33 2.848442 2 H s + 73 2.088033 5 Li s 53 -1.967061 4 H s + 17 1.159430 1 Li pz 14 0.864631 1 Li s + 88 0.862000 5 Li dzz 15 -0.826433 1 Li px + 13 -0.654447 1 Li pz 31 0.648310 2 H s - Vector 87 Occ=0.000000D+00 E= 3.933614D-01 - MO Center= -7.7D-01, -1.0D+00, 8.0D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.914547D-01 + MO Center= 4.3D-01, -7.7D-02, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.286529 6 Li s 53 2.168157 4 H s - 131 2.177313 7 Li s 33 -1.536669 2 H s - 14 1.028305 1 Li s 15 1.003419 1 Li px - 73 -0.983638 5 Li s 11 -0.917033 1 Li px - 94 0.824294 6 Li s 99 -0.763752 6 Li px + 102 3.573608 6 Li s 73 -1.914930 5 Li s + 94 -1.364836 6 Li s 14 -1.355273 1 Li s + 33 -1.095415 2 H s 98 -0.871347 6 Li s + 115 0.868694 6 Li dyy 105 -0.840569 6 Li pz + 112 0.834031 6 Li dxx 17 -0.817107 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.037975D-01 - MO Center= -4.2D-01, -1.0D+00, -7.8D-01, r^2= 1.6D+01 + Vector 88 Occ=0.000000D+00 E= 4.043944D-01 + MO Center= 4.7D-01, -1.3D+00, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.005922 5 Li py 125 -0.891839 7 Li py - 63 -0.808922 5 Li py 95 0.762712 6 Li px - 32 0.744681 2 H s 121 0.720138 7 Li py - 71 -0.701436 5 Li py 129 0.620812 7 Li py - 126 0.596331 7 Li pz 52 -0.589367 4 H s + 33 2.807679 2 H s 53 2.513220 4 H s + 95 1.913020 6 Li px 26 1.897613 1 Li dxz + 7 1.577039 1 Li px 112 -1.564836 6 Li dxx + 97 1.526793 6 Li pz 9 1.481683 1 Li pz + 114 -1.468202 6 Li dxz 117 -1.413995 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.055581D-01 - MO Center= -3.4D-01, -1.2D+00, 8.5D-02, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.050589D-01 + MO Center= -1.0D+00, -9.5D-01, 1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.186918 4 H s 33 2.929351 2 H s - 97 1.916816 6 Li pz 102 1.917921 6 Li s - 95 1.714223 6 Li px 98 -1.578354 6 Li s - 117 -1.567187 6 Li dzz 26 1.526686 1 Li dxz - 112 -1.483450 6 Li dxx 7 1.431950 1 Li px + 97 1.089778 6 Li pz 125 1.068664 7 Li py + 52 0.975151 4 H s 121 -0.875638 7 Li py + 67 -0.766090 5 Li py 129 -0.769649 7 Li py + 69 -0.748586 5 Li s 32 -0.682493 2 H s + 13 -0.641653 1 Li pz 63 0.643347 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.212658D-01 - MO Center= 2.2D-01, -1.3D+00, 2.7D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.187693D-01 + MO Center= 6.5D-02, -1.5D+00, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.116622 6 Li s 26 3.040930 1 Li dxz - 97 2.501990 6 Li pz 95 2.407185 6 Li px - 7 2.388530 1 Li px 9 2.248361 1 Li pz - 117 -2.209086 6 Li dzz 53 2.185001 4 H s - 112 -2.181418 6 Li dxx 114 -2.110535 6 Li dxz + 26 2.919030 1 Li dxz 97 2.607586 6 Li pz + 102 -2.490304 6 Li s 95 2.294045 6 Li px + 7 2.275571 1 Li px 114 -2.184690 6 Li dxz + 117 -2.099794 6 Li dzz 9 2.006535 1 Li pz + 112 -1.971179 6 Li dxx 53 1.923201 4 H s - Vector 91 Occ=0.000000D+00 E= 4.280014D-01 - MO Center= -5.6D-01, -1.3D+00, -3.8D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.229755D-01 + MO Center= -4.2D-01, -1.3D+00, -5.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.974179 2 H s 131 2.702092 7 Li s - 73 -2.678100 5 Li s 53 -2.651082 4 H s - 95 2.385279 6 Li px 32 2.287023 2 H s - 97 -2.202935 6 Li pz 52 -2.085263 4 H s - 126 1.643443 7 Li pz 66 -1.429972 5 Li px + 33 3.484133 2 H s 131 3.337640 7 Li s + 73 -3.063312 5 Li s 53 -2.786865 4 H s + 32 2.684484 2 H s 95 2.634975 6 Li px + 52 -2.347425 4 H s 97 -1.997382 6 Li pz + 66 -1.522508 5 Li px 126 1.527660 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.443095D-01 - MO Center= -9.2D-01, -1.5D+00, -9.0D-01, r^2= 8.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.458235D-01 + MO Center= -9.4D-01, -1.3D+00, -9.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.479108 4 H s 33 3.081195 2 H s - 26 -2.470609 1 Li dxz 98 -2.097073 6 Li s - 68 -1.682957 5 Li pz 124 -1.640056 7 Li px - 52 1.619153 4 H s 32 1.492031 2 H s - 8 1.436450 1 Li py 88 -1.420454 5 Li dzz + 33 1.953726 2 H s 53 1.883268 4 H s + 14 -1.820662 1 Li s 8 1.775658 1 Li py + 26 -1.727083 1 Li dxz 102 1.344282 6 Li s + 4 -1.191684 1 Li py 12 -1.167300 1 Li py + 68 -0.992972 5 Li pz 98 -0.978795 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.568689D-01 - MO Center= -7.4D-01, -1.3D+00, -6.9D-01, r^2= 1.5D+01 + Vector 93 Occ=0.000000D+00 E= 4.628953D-01 + MO Center= -1.2D-01, 9.5D-01, -9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.763376 4 H s 33 5.054907 2 H s - 98 -3.873679 6 Li s 26 -3.387886 1 Li dxz - 52 3.351255 4 H s 68 -3.196327 5 Li pz - 124 -3.109301 7 Li px 88 -2.840734 5 Li dzz - 141 -2.781377 7 Li dxx 32 2.717088 2 H s + 33 4.747165 2 H s 53 4.413918 4 H s + 98 -2.960287 6 Li s 26 -2.688381 1 Li dxz + 32 2.621822 2 H s 68 -2.416144 5 Li pz + 124 -2.359443 7 Li px 141 -2.097818 7 Li dxx + 88 -2.078219 5 Li dzz 52 2.048800 4 H s - Vector 94 Occ=0.000000D+00 E= 4.576406D-01 - MO Center= 6.9D-01, 3.9D+00, 7.6D-01, r^2= 4.1D+00 + Vector 94 Occ=0.000000D+00 E= 4.631358D-01 + MO Center= 2.1D-01, 1.9D+00, 4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.158576 7 Li s 73 2.007327 5 Li s - 33 1.195843 2 H s 53 0.761675 4 H s - 15 -0.718950 1 Li px 17 0.695409 1 Li pz - 98 -0.675968 6 Li s 124 -0.649412 7 Li px - 141 -0.637629 7 Li dxx 26 -0.579088 1 Li dxz + 33 3.979064 2 H s 53 3.744885 4 H s + 98 -2.495019 6 Li s 73 -2.431711 5 Li s + 26 -2.236688 1 Li dxz 68 -2.069997 5 Li pz + 52 1.996790 4 H s 124 -1.939763 7 Li px + 32 1.893809 2 H s 88 -1.865063 5 Li dzz - Vector 95 Occ=0.000000D+00 E= 4.754283D-01 - MO Center= -8.0D-01, -1.6D+00, -8.0D-01, r^2= 8.6D+00 + Vector 95 Occ=0.000000D+00 E= 4.735117D-01 + MO Center= -7.7D-01, -1.5D+00, -8.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.363308 2 H s 131 4.956121 7 Li s - 73 -4.809285 5 Li s 52 -4.777057 4 H s - 7 4.132727 1 Li px 9 -4.116915 1 Li pz - 127 -3.133100 7 Li s 69 2.923398 5 Li s - 13 2.815741 1 Li pz 17 -2.807809 1 Li pz + 52 -5.055893 4 H s 32 4.650972 2 H s + 73 -4.402940 5 Li s 131 4.394336 7 Li s + 7 4.049308 1 Li px 9 -3.953335 1 Li pz + 17 -2.588307 1 Li pz 15 2.569125 1 Li px + 11 -2.527438 1 Li px 69 2.537792 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.924576D-01 - MO Center= -5.0D-01, -8.1D-01, -5.1D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.859374D-01 + MO Center= -5.6D-01, -1.0D+00, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.925059 6 Li s 32 -3.900286 2 H s - 29 3.802372 1 Li dzz 24 3.783212 1 Li dxx - 52 -3.792682 4 H s 53 -3.065463 4 H s - 33 -2.794756 2 H s 9 2.621161 1 Li pz - 7 2.505669 1 Li px 6 -2.429105 1 Li s + 98 4.183375 6 Li s 32 -4.022716 2 H s + 33 -3.982295 2 H s 29 3.855455 1 Li dzz + 24 3.798693 1 Li dxx 52 -3.778322 4 H s + 53 -3.617571 4 H s 9 3.321335 1 Li pz + 7 3.139353 1 Li px 114 -2.185384 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.028412D-01 - MO Center= 5.4D-01, 2.7D+00, 5.5D-01, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 4.977890D-01 + MO Center= 4.6D-01, 2.9D+00, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.902621 6 Li s 102 -4.596278 6 Li s - 53 -3.806644 4 H s 33 -3.432666 2 H s - 97 -2.224340 6 Li pz 95 -2.008353 6 Li px - 131 1.646743 7 Li s 117 1.441707 6 Li dzz - 73 1.407307 5 Li s 14 1.357937 1 Li s + 98 3.613734 6 Li s 33 -3.263570 2 H s + 53 -3.242602 4 H s 102 -2.890742 6 Li s + 29 -1.870838 1 Li dzz 24 -1.859778 1 Li dxx + 95 -1.603604 6 Li px 97 -1.557146 6 Li pz + 7 -1.324482 1 Li px 9 -1.294206 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.217824D-01 + MO Center= -4.3D-01, -1.2D+00, 7.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.660151 4 H s 32 3.529721 2 H s + 95 3.534119 6 Li px 112 -3.367886 6 Li dxx + 123 -2.965088 7 Li s 117 -2.566262 6 Li dzz + 33 2.284718 2 H s 97 2.148105 6 Li pz + 6 1.788296 1 Li s 53 1.716929 4 H s + + Vector 99 Occ=0.000000D+00 E= 5.236971D-01 + MO Center= 3.8D-01, -1.2D+00, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.207893 5 Li s 97 -2.893572 6 Li pz + 117 2.420666 6 Li dzz 9 -2.272796 1 Li pz + 52 -2.221995 4 H s 7 2.207944 1 Li px + 73 2.079033 5 Li s 88 -2.061351 5 Li dzz + 124 1.985948 7 Li px 32 -1.940032 2 H s + + Vector 100 Occ=0.000000D+00 E= 5.332933D-01 + MO Center= 6.7D-01, 4.0D+00, 6.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.041841 6 Li s 14 -5.243131 1 Li s + 149 3.761896 8 H s 42 -3.671477 3 H s + 150 -3.207713 8 H s 43 3.042272 3 H s + 73 -1.430784 5 Li s 52 1.422564 4 H s + 32 1.338621 2 H s 103 -1.222631 6 Li px + + Vector 101 Occ=0.000000D+00 E= 5.850648D-01 + MO Center= 1.7D-01, -1.6D+00, -1.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -6.579831 4 H s 32 6.128145 2 H s + 97 -2.226016 6 Li pz 95 2.211198 6 Li px + 65 2.029645 5 Li s 68 1.943834 5 Li pz + 123 -1.899207 7 Li s 124 -1.676417 7 Li px + 51 1.352179 4 H s 112 -1.324460 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.995943D-01 + MO Center= -2.1D-01, -1.7D+00, 1.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.751049 2 H s 52 4.584748 4 H s + 94 -4.410631 6 Li s 6 -3.362733 1 Li s + 24 2.349321 1 Li dxx 29 2.337808 1 Li dzz + 98 2.146963 6 Li s 124 -2.119296 7 Li px + 102 -2.098508 6 Li s 68 -1.836924 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.870584D-01 + MO Center= -2.4D-02, -1.3D+00, 9.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.017602 2 H s 52 -2.833717 4 H s + 73 2.085227 5 Li s 131 -2.019973 7 Li s + 123 -1.196121 7 Li s 65 1.144842 5 Li s + 69 -1.114674 5 Li s 127 1.027454 7 Li s + 95 0.988885 6 Li px 15 -0.974290 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.177697D-01 + MO Center= 1.2D-01, -1.3D+00, -4.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.913031 4 H s 94 -2.626937 6 Li s + 32 2.514091 2 H s 14 -1.800229 1 Li s + 68 -1.213608 5 Li pz 97 1.219466 6 Li pz + 124 -1.144371 7 Li px 65 -1.113383 5 Li s + 95 1.094898 6 Li px 123 -0.985149 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.689577D-01 + MO Center= -3.1D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.429668 2 H s 52 -3.210740 4 H s + 7 1.926928 1 Li px 9 -1.834799 1 Li pz + 24 1.490154 1 Li dxx 29 -1.337199 1 Li dzz + 95 1.169359 6 Li px 97 -0.977023 6 Li pz + 33 0.901706 2 H s 57 0.897836 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.070295D-01 + MO Center= 1.4D-01, -1.4D+00, 2.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -0.955474 6 Li dzz 65 0.931143 5 Li s + 112 0.904784 6 Li dxx 95 -0.882221 6 Li px + 37 -0.822465 2 H px 59 0.771630 4 H pz + 123 -0.756776 7 Li s 97 0.716330 6 Li pz + 33 -0.673208 2 H s 32 -0.644705 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.227489D-01 + MO Center= -1.3D-02, -4.7D-01, -6.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.291566 1 Li s 32 -2.049886 2 H s + 52 -1.995346 4 H s 53 1.787736 4 H s + 33 1.683651 2 H s 98 -1.495663 6 Li s + 102 1.376751 6 Li s 14 -1.223831 1 Li s + 9 1.060058 1 Li pz 7 0.956793 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.274988D-01 + MO Center= 5.8D-01, 3.5D+00, 5.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.193579 6 Li s 98 -1.535551 6 Li s + 53 1.122644 4 H s 6 1.106066 1 Li s + 32 -1.079016 2 H s 33 1.071284 2 H s + 52 -1.058816 4 H s 73 -0.849204 5 Li s + 131 -0.817466 7 Li s 148 -0.709735 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.493015D-01 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849931 3 H px 154 -0.848232 8 H px + 49 -0.843455 3 H pz 156 0.841775 8 H pz + 73 -0.162085 5 Li s 69 -0.158344 5 Li s + 127 0.155252 7 Li s 131 0.145392 7 Li s + 17 -0.100511 1 Li pz 15 0.099407 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.512849D-01 + MO Center= 7.0D-01, 4.3D+00, 7.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.193273 8 H py 48 1.184868 3 H py + 98 -0.805653 6 Li s 14 -0.497434 1 Li s + 10 0.492384 1 Li s 33 0.417017 2 H s + 53 0.387684 4 H s 9 0.205286 1 Li pz + 95 0.204381 6 Li px 6 0.203005 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.851389D-01 + MO Center= -7.6D-02, -1.3D+00, -1.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.561432 5 Li s 94 -1.337279 6 Li s + 123 1.340189 7 Li s 33 -1.314077 2 H s + 53 -1.223127 4 H s 115 1.015534 6 Li dyy + 127 0.971802 7 Li s 69 0.945025 5 Li s + 6 -0.881741 1 Li s 59 0.674054 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.116834D+00 + MO Center= -1.0D+00, -1.1D+00, -8.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.862830 7 Li dyz 78 -0.638006 5 Li dxy + 137 -0.605273 7 Li dxz 136 0.584903 7 Li dxy + 140 -0.500065 7 Li dzz 79 0.463167 5 Li dxz + 77 0.431060 5 Li dxx 81 -0.425548 5 Li dyz + 145 -0.402021 7 Li dyz 123 0.356084 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.123681D+00 + MO Center= 5.3D-02, -1.1D+00, -8.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.443188 1 Li s 14 -1.411042 1 Li s + 102 1.264589 6 Li s 94 -0.795433 6 Li s + 78 0.740087 5 Li dxy 79 -0.632257 5 Li dxz + 10 0.567796 1 Li s 77 -0.552332 5 Li dxx + 137 -0.552481 7 Li dxz 98 -0.544335 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.127114D+00 + MO Center= -1.8D+00, -1.1D+00, 5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.470371 2 H s 73 -1.197532 5 Li s + 139 -1.150998 7 Li dyz 137 -0.974360 7 Li dxz + 131 0.907229 7 Li s 53 -0.836451 4 H s + 32 0.697922 2 H s 79 0.673764 5 Li dxz + 143 0.651464 7 Li dxz 78 0.596682 5 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.128928D+00 + MO Center= 4.8D-01, -1.0D+00, -1.8D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.312185 5 Li dxy 53 1.234136 4 H s + 94 -1.218802 6 Li s 98 -1.189766 6 Li s + 131 -0.850895 7 Li s 14 0.832866 1 Li s + 52 0.717759 4 H s 33 0.712896 2 H s + 139 -0.698070 7 Li dyz 79 -0.638943 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.140126D+00 + MO Center= 5.8D-01, -1.3D+00, 6.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.314272 2 H s 107 1.303454 6 Li dxy + 94 -1.277570 6 Li s 102 1.195332 6 Li s + 110 1.172180 6 Li dyz 53 1.160005 4 H s + 6 -0.932151 1 Li s 32 0.815719 2 H s + 113 -0.810423 6 Li dxy 116 -0.747180 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.146638D+00 + MO Center= 1.7D-02, -1.2D+00, 3.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.793830 6 Li s 123 1.868028 7 Li s + 33 -1.710084 2 H s 115 -1.544075 6 Li dyy + 65 1.521735 5 Li s 98 1.431693 6 Li s + 102 -1.430169 6 Li s 53 -1.357039 4 H s + 6 -1.196876 1 Li s 106 -1.022535 6 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.146937D+00 + MO Center= -1.8D-01, -1.2D+00, -3.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.146070 1 Li s 14 -4.087614 1 Li s + 10 1.854236 1 Li s 65 -1.739057 5 Li s + 27 -1.561768 1 Li dyy 123 -1.446078 7 Li s + 102 1.420429 6 Li s 73 1.400003 5 Li s + 131 1.316000 7 Li s 98 -1.167515 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.157353D+00 + MO Center= 1.6D-01, -1.2D+00, -1.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.024717 5 Li s 123 -1.816213 7 Li s + 86 -0.887522 5 Li dyy 82 -0.866335 5 Li dzz + 144 0.801748 7 Li dyy 135 0.755431 7 Li dxx + 83 -0.745785 5 Li dxx 110 0.680068 6 Li dyz + 146 0.627835 7 Li dzz 107 -0.548054 6 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.163115D+00 + MO Center= 2.6D-01, -1.3D+00, 2.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.438471 4 H s 33 3.230215 2 H s + 52 -2.291101 4 H s 32 2.137016 2 H s + 65 1.761879 5 Li s 69 1.470582 5 Li s + 123 -1.471573 7 Li s 127 -1.371235 7 Li s + 97 -1.275782 6 Li pz 95 1.183654 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.170597D+00 + MO Center= 2.9D-01, -1.3D+00, 1.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.792127 5 Li s 6 1.560585 1 Li s + 123 1.552224 7 Li s 98 1.465419 6 Li s + 33 -1.456389 2 H s 108 1.406118 6 Li dxz + 53 -1.384768 4 H s 114 -1.151876 6 Li dxz + 14 -0.906786 1 Li s 136 0.688941 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.179119D+00 + MO Center= 7.4D-02, -1.2D+00, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.914007 5 Li s 81 0.913932 5 Li dyz + 123 0.882029 7 Li s 131 -0.863905 7 Li s + 110 0.786727 6 Li dyz 53 -0.733794 4 H s + 65 -0.733344 5 Li s 107 -0.677144 6 Li dxy + 136 -0.627572 7 Li dxy 9 -0.551278 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.180377D+00 + MO Center= -7.7D-01, -1.1D+00, -5.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.326632 1 Li s 98 -1.220251 6 Li s + 94 -1.161317 6 Li s 33 1.082967 2 H s + 136 -1.036470 7 Li dxy 53 0.990322 4 H s + 108 0.840292 6 Li dxz 81 -0.831098 5 Li dyz + 95 0.719175 6 Li px 102 0.695569 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.191334D+00 + MO Center= -8.1D-01, -1.1D+00, -5.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.093130 7 Li s 65 1.958234 5 Li s + 73 -1.627749 5 Li s 131 1.607799 7 Li s + 127 -1.420942 7 Li s 69 1.353932 5 Li s + 13 0.903926 1 Li pz 11 -0.877359 1 Li px + 32 0.850552 2 H s 52 -0.806968 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.197613D+00 + MO Center= -9.9D-01, -1.6D+00, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.171114 1 Li s 94 -1.843419 6 Li s + 27 -1.289629 1 Li dyy 53 -1.153630 4 H s + 22 1.097543 1 Li dyz 19 1.080182 1 Li dxy + 33 -1.081111 2 H s 10 1.037339 1 Li s + 65 1.030643 5 Li s 52 -1.022987 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.211240D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.036407 6 Li s 6 -3.407980 1 Li s + 115 -1.805969 6 Li dyy 10 -1.723513 1 Li s + 112 -1.623006 6 Li dxx 117 -1.630135 6 Li dzz + 27 1.417695 1 Li dyy 26 -1.310541 1 Li dxz + 65 -1.304245 5 Li s 123 -1.216125 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244475D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.434076 5 Li s 19 1.270864 1 Li dxy + 123 -1.256625 7 Li s 22 -1.239482 1 Li dyz + 25 -1.004920 1 Li dxy 28 0.991122 1 Li dyz + 73 -0.950460 5 Li s 131 0.895911 7 Li s + 53 -0.730901 4 H s 9 0.708946 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.290488D+00 + MO Center= -8.9D-01, -1.5D+00, -8.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.695083 7 Li s 73 1.612157 5 Li s + 17 0.950310 1 Li pz 15 -0.919468 1 Li px + 32 -0.867257 2 H s 23 0.835291 1 Li dzz + 52 0.826462 4 H s 18 -0.772755 1 Li dxx + 22 0.697571 1 Li dyz 19 -0.673747 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.320596D+00 + MO Center= -7.7D-01, -1.5D+00, -8.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.891258 7 Li s 65 3.867921 5 Li s + 14 3.826944 1 Li s 6 -2.896006 1 Li s + 94 -2.780719 6 Li s 73 -1.684050 5 Li s + 131 -1.599978 7 Li s 27 1.474906 1 Li dyy + 26 1.459207 1 Li dxz 20 -1.187023 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.340141D+00 + MO Center= 7.1D-01, 4.3D+00, 7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.486510 3 H s 148 -6.484811 8 H s + 49 2.860514 3 H pz 156 2.861508 8 H pz + 47 2.838148 3 H px 154 2.839224 8 H px + 102 -1.583839 6 Li s 14 1.404457 1 Li s + 149 -1.058902 8 H s 42 1.051915 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.398722D+00 + MO Center= -4.0D-01, -1.3D+00, -3.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.424506 7 Li s 65 5.092915 5 Li s + 146 -2.079459 7 Li dzz 144 -1.996147 7 Li dyy + 83 -1.965196 5 Li dxx 86 -1.884922 5 Li dyy + 141 -1.816150 7 Li dxx 88 -1.702396 5 Li dzz + 98 -1.652501 6 Li s 94 -1.453792 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.441178D+00 + MO Center= -3.8D-02, -1.3D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.792151 5 Li s 123 -9.295187 7 Li s + 83 -3.512086 5 Li dxx 88 -3.382577 5 Li dzz + 146 3.336700 7 Li dzz 86 -3.306919 5 Li dyy + 141 3.207725 7 Li dxx 144 3.132408 7 Li dyy + 82 -2.047254 5 Li dzz 135 1.929202 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.496027D+00 + MO Center= -4.9D-01, -1.2D+00, -4.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.300388 7 Li s 65 11.973196 5 Li s + 6 7.793573 1 Li s 94 7.719543 6 Li s + 141 -4.632917 7 Li dxx 88 -4.523144 5 Li dzz + 144 -4.109014 7 Li dyy 146 -4.113676 7 Li dzz + 83 -4.003231 5 Li dxx 86 -4.007808 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.523250D+00 + MO Center= -5.4D-01, -1.1D+00, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -13.202914 7 Li s 65 12.389446 5 Li s + 141 4.647792 7 Li dxx 88 -4.387600 5 Li dzz + 146 4.397534 7 Li dzz 144 4.169952 7 Li dyy + 83 -4.115535 5 Li dxx 86 -3.929525 5 Li dyy + 138 2.438018 7 Li dyy 80 -2.291726 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.530031D+00 + MO Center= 5.6D-01, -1.3D+00, 3.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.796981 6 Li s 65 -7.723828 5 Li s + 112 -6.679550 6 Li dxx 117 -6.663345 6 Li dzz + 6 6.305927 1 Li s 123 -6.296338 7 Li s + 115 -6.044352 6 Li dyy 109 -3.528305 6 Li dyy + 90 -3.291452 6 Li s 106 -2.953912 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.616468D+00 + MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.254625 1 Li s 94 -8.225102 6 Li s + 24 -7.683870 1 Li dxx 29 -7.679512 1 Li dzz + 27 -6.560212 1 Li dyy 21 -3.950733 1 Li dyy + 2 -3.671180 1 Li s 112 3.584501 6 Li dxx + 117 3.557935 6 Li dzz 18 -3.289211 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.242225D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.552562 6 Li s 41 -1.451165 3 H s + 148 -1.391799 8 H s 14 -1.128492 1 Li s + 40 1.130008 3 H s 147 1.114375 8 H s + 42 1.022686 3 H s 149 1.011944 8 H s + 98 -0.712658 6 Li s 33 0.590361 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.367011D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.719015 8 H s 41 3.693460 3 H s + 102 3.237526 6 Li s 14 -2.117276 1 Li s + 149 2.012292 8 H s 42 -1.980928 3 H s + 150 -1.458092 8 H s 43 1.402557 3 H s + 147 1.108517 8 H s 40 -1.090438 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.401076D+00 + MO Center= 1.0D-01, -1.5D+00, -5.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.160088 4 H s 32 4.008777 2 H s + 51 -2.175158 4 H s 31 -2.068241 2 H s + 50 1.209843 4 H s 30 1.148503 2 H s + 68 -1.109029 5 Li pz 124 -1.053626 7 Li px + 95 0.907861 6 Li px 97 0.881853 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.426539D+00 + MO Center= 2.6D-03, -1.5D+00, 8.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.279458 2 H s 52 -4.005231 4 H s + 31 -2.153040 2 H s 51 2.036501 4 H s + 95 1.216094 6 Li px 30 1.205200 2 H s + 50 -1.142997 4 H s 97 -1.127270 6 Li pz + 124 -1.014525 7 Li px 68 0.960082 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.231309D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.676073 6 Li s 41 -0.552930 3 H s + 148 -0.547446 8 H s 46 -0.524481 3 H pz + 153 0.524733 8 H pz 44 -0.520347 3 H px + 151 0.520675 8 H px 49 0.389553 3 H pz + 156 -0.390779 8 H pz 47 0.386503 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.541500D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.989303 5 Li s 131 -0.985798 7 Li s + 44 0.592445 3 H px 151 0.592862 8 H px + 46 -0.587969 3 H pz 153 -0.588329 8 H pz + 17 0.359652 1 Li pz 15 -0.357782 1 Li px + 47 -0.284969 3 H px 154 -0.284541 8 H px + + Vector 143 Occ=0.000000D+00 E= 3.560335D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.138485 6 Li s 45 -0.839083 3 H py + 152 -0.834989 8 H py 33 -0.824106 2 H s + 53 -0.807725 4 H s 48 0.412240 3 H py + 155 0.409847 8 H py 94 0.307111 6 Li s + 99 -0.301181 6 Li px 101 -0.293845 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.704700D+00 + MO Center= -5.2D-03, -1.4D+00, 5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.895371 2 H py 55 -0.858258 4 H py + 52 0.603925 4 H s 32 -0.588785 2 H s + 38 -0.569428 2 H py 58 0.546621 4 H py + 131 0.356315 7 Li s 73 -0.346577 5 Li s + 33 -0.333379 2 H s 53 0.318892 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.732138D+00 + MO Center= 9.0D-02, -1.4D+00, -3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.902047 4 H py 35 0.865516 2 H py + 52 -0.753244 4 H s 32 -0.706739 2 H s + 58 -0.593607 4 H py 53 -0.581868 4 H s + 33 -0.571313 2 H s 38 -0.568829 2 H py + 14 0.491000 1 Li s 68 0.376730 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.825004D+00 + MO Center= 1.6D-01, -1.5D+00, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.502206 1 Li s 54 -0.902377 4 H px + 36 -0.762599 2 H pz 57 0.678622 4 H px + 7 0.635934 1 Li px 10 -0.625417 1 Li s + 52 -0.580521 4 H s 39 0.573434 2 H pz + 9 0.526693 1 Li pz 102 0.478527 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.842565D+00 + MO Center= -1.2D-01, -1.4D+00, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.956160 2 H pz 32 0.902024 2 H s + 54 -0.830503 4 H px 52 -0.816681 4 H s + 9 -0.731548 1 Li pz 39 -0.735143 2 H pz + 57 0.638479 4 H px 7 0.632009 1 Li px + 131 0.630571 7 Li s 73 -0.614420 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.843337D+00 + MO Center= 7.1D-01, 4.3D+00, 7.4D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.642666 3 H px 151 -0.642127 8 H px + 46 -0.637722 3 H pz 153 0.637150 8 H pz + 47 -0.466708 3 H px 154 0.466151 8 H px + 49 0.463114 3 H pz 156 -0.462546 8 H pz + 73 0.127246 5 Li s 131 -0.121054 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.844471D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.906170 3 H py 152 -0.910107 8 H py + 48 -0.659456 3 H py 155 0.661720 8 H py + 98 0.184992 6 Li s 10 -0.180160 1 Li s + 14 0.102944 1 Li s 131 -0.094683 7 Li s + 73 -0.087018 5 Li s 102 0.083547 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.982429D+00 + MO Center= -3.1D-01, -1.5D+00, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.353995 7 Li s 34 -1.021481 2 H px + 37 0.919011 2 H px 65 -0.916727 5 Li s + 56 0.782815 4 H pz 59 -0.704421 4 H pz + 144 -0.395838 7 Li dyy 73 0.379080 5 Li s + 94 -0.346858 6 Li s 131 -0.347547 7 Li s + + Vector 151 Occ=0.000000D+00 E= 3.990350D+00 + MO Center= 3.8D-01, -1.5D+00, -2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.600740 6 Li s 65 -1.342414 5 Li s + 123 -1.075686 7 Li s 56 0.944771 4 H pz + 59 -0.854811 4 H pz 115 -0.734913 6 Li dyy + 34 0.671707 2 H px 37 -0.603379 2 H px + 112 -0.585534 6 Li dxx 6 0.533174 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.313374D+00 + MO Center= -8.8D-02, -1.2D+00, -2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.069823 6 Li s 65 3.011213 5 Li s + 123 2.837742 7 Li s 6 -1.456563 1 Li s + 89 -0.932060 6 Li s 60 -0.892357 5 Li s + 118 -0.833893 7 Li s 86 -0.755335 5 Li dyy + 115 -0.736300 6 Li dyy 83 -0.731406 5 Li dxx + + Vector 153 Occ=0.000000D+00 E= 4.336145D+00 + MO Center= -7.5D-01, -1.1D+00, -6.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.387948 7 Li s 65 3.266349 5 Li s + 118 1.151450 7 Li s 60 -1.120049 5 Li s + 73 1.056905 5 Li s 131 -1.049930 7 Li s + 119 -0.905332 7 Li s 61 0.883865 5 Li s + 144 0.868190 7 Li dyy 146 0.867552 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.368528D+00 + MO Center= -7.1D-01, -1.4D+00, -7.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.207937 1 Li s 65 1.591111 5 Li s + 123 1.561382 7 Li s 1 -1.215179 1 Li s + 2 1.004506 1 Li s 102 -1.000061 6 Li s + 27 -0.807413 1 Li dyy 94 -0.794219 6 Li s + 24 -0.760158 1 Li dxx 29 -0.763862 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.424547D+00 + MO Center= 9.0D-02, -1.5D+00, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.869656 1 Li s 94 2.722179 6 Li s + 89 -1.165212 6 Li s 90 1.020872 6 Li s + 1 -0.917779 1 Li s 27 -0.759113 1 Li dyy + 24 -0.749701 1 Li dxx 29 -0.747878 1 Li dzz + 106 -0.720903 6 Li dxx 111 -0.716216 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.037068D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631547 3 H s 148 -1.630165 8 H s + 102 -1.016648 6 Li s 49 0.942289 3 H pz + 156 0.942087 8 H pz 47 0.934939 3 H px + 154 0.934734 8 H px 46 -0.828624 3 H pz + 153 -0.828395 8 H pz 44 -0.822170 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782783D+00 - MO Center= 1.5D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782549D+00 + MO Center= -3.0D+00, -1.0D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586922 5 Li s 61 0.437246 5 Li s + 118 0.586914 7 Li s 119 0.437289 7 Li s + 123 0.073880 7 Li s 131 -0.054943 7 Li s + 141 -0.036470 7 Li dxx 33 0.034300 2 H s + 146 -0.033632 7 Li dzz 144 -0.031947 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781285D+00 - MO Center= -3.1D+00, -1.2D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781863D+00 + MO Center= 1.6D+00, -1.0D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586902 7 Li s 119 0.437265 7 Li s + 60 0.586897 5 Li s 61 0.437332 5 Li s + 65 0.072870 5 Li s 73 -0.055204 5 Li s + 88 -0.036336 5 Li dzz 83 -0.033339 5 Li dxx + 53 0.032936 4 H s 86 -0.031705 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770142D+00 - MO Center= 9.8D-01, -9.7D-01, 9.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771521D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587283 6 Li s 90 0.434950 6 Li s + 89 0.587283 6 Li s 90 0.434873 6 Li s + 94 0.078812 6 Li s 112 -0.043277 6 Li dxx + 117 -0.042753 6 Li dzz 115 -0.036391 6 Li dyy + 33 0.030950 2 H s 102 -0.030989 6 Li s + 53 0.028981 4 H s - Vector 4 Occ=1.000000D+00 E=-1.751494D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751767D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587340 1 Li s 2 0.433052 1 Li s + 1 0.587383 1 Li s 2 0.433189 1 Li s + 6 0.098761 1 Li s 24 -0.047871 1 Li dxx + 29 -0.047940 1 Li dzz 14 -0.045634 1 Li s + 27 -0.040572 1 Li dyy 10 0.028137 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.442716D-01 - MO Center= 8.0D-01, 4.2D+00, 8.1D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.398343D-01 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246795 3 H s 148 0.247015 8 H s - 42 0.195623 3 H s 102 0.189561 6 Li s - 149 0.184073 8 H s 40 0.181754 3 H s - 147 0.181348 8 H s + 41 0.247332 3 H s 148 0.247314 8 H s + 42 0.188580 3 H s 149 0.186096 8 H s + 40 0.182006 3 H s 147 0.181882 8 H s + 102 0.095111 6 Li s 98 0.047626 6 Li s + 73 -0.033382 5 Li s 131 -0.033365 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.897437D-01 - MO Center= -1.5D-02, -1.3D+00, -5.0D-03, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.896431D-01 + MO Center= 2.0D-02, -1.4D+00, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.321415 4 H s 32 0.319566 2 H s - 6 0.171526 1 Li s 31 0.168397 2 H s - 51 0.166697 4 H s 94 0.165455 6 Li s + 32 0.324133 2 H s 52 0.323786 4 H s + 6 0.170988 1 Li s 51 0.168392 4 H s + 31 0.166315 2 H s 94 0.165468 6 Li s + 50 0.116030 4 H s 30 0.114732 2 H s + 65 0.093796 5 Li s 123 0.091400 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.623599D-01 - MO Center= 5.2D-03, -1.3D+00, -1.7D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.628249D-01 + MO Center= -9.0D-05, -1.4D+00, -6.2D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.349046 4 H s 32 0.344471 2 H s - 31 0.187037 2 H s 51 -0.187686 4 H s + 32 0.357020 2 H s 52 -0.350451 4 H s + 31 0.187600 2 H s 51 -0.186404 4 H s + 65 -0.136006 5 Li s 123 0.134460 7 Li s + 30 0.124882 2 H s 50 -0.123958 4 H s + 61 0.057417 5 Li s 119 -0.055999 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.589424D-01 - MO Center= -3.5D-01, -1.1D+00, -1.8D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.582660D-01 + MO Center= -6.6D-01, -8.6D-01, -1.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.503978 5 Li s 65 0.469643 5 Li s - 127 0.403561 7 Li s 123 0.365150 7 Li s - 102 -0.280164 6 Li s 53 -0.234194 4 H s - 73 0.232690 5 Li s 68 -0.208744 5 Li pz - 33 -0.178278 2 H s 124 -0.154545 7 Li px + 69 0.483940 5 Li s 65 0.437576 5 Li s + 127 0.434169 7 Li s 123 0.394533 7 Li s + 102 -0.262568 6 Li s 53 -0.219346 4 H s + 33 -0.191390 2 H s 68 -0.191503 5 Li pz + 73 0.171270 5 Li s 124 -0.170300 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.557019D-01 - MO Center= -1.7D+00, -1.0D+00, -2.7D-01, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.552166D-01 + MO Center= -1.2D+00, -8.4D-01, -5.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.572500 7 Li s 73 -0.517204 5 Li s - 123 0.465369 7 Li s 127 0.464735 7 Li s - 65 -0.364501 5 Li s 69 -0.349711 5 Li s - 33 -0.258826 2 H s 124 -0.232799 7 Li px - 15 0.227072 1 Li px 17 -0.222485 1 Li pz + 131 -0.622819 7 Li s 73 0.602918 5 Li s + 127 -0.445257 7 Li s 123 -0.437089 7 Li s + 69 0.403266 5 Li s 65 0.394693 5 Li s + 15 -0.249634 1 Li px 17 0.249907 1 Li pz + 33 0.248940 2 H s 53 -0.230072 4 H s - Vector 10 Occ=0.000000D+00 E=-1.442749D-01 - MO Center= 1.6D+00, -7.6D-01, 1.6D+00, r^2= 9.0D+00 + Vector 10 Occ=0.000000D+00 E=-1.456454D-01 + MO Center= 1.7D+00, -1.3D+00, 1.7D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.653239 6 Li s 14 -0.465349 1 Li s - 102 0.410182 6 Li s 94 0.315572 6 Li s - 10 -0.201739 1 Li s 6 -0.195814 1 Li s - 99 0.165037 6 Li px 101 0.161414 6 Li pz + 98 0.766836 6 Li s 14 -0.426235 1 Li s + 102 0.401463 6 Li s 94 0.282080 6 Li s + 10 -0.258277 1 Li s 6 -0.180897 1 Li s + 95 0.138167 6 Li px 53 -0.136455 4 H s + 33 -0.134154 2 H s 97 0.134470 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.258014D-01 - MO Center= -4.2D-01, -2.3D+00, -4.7D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.266296D-01 + MO Center= -4.9D-01, -2.4D+00, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.723167 1 Li s 10 0.524280 1 Li s - 102 -0.324996 6 Li s 98 0.301878 6 Li s - 53 -0.262161 4 H s 33 -0.257961 2 H s - 100 -0.204685 6 Li py 71 -0.181552 5 Li py - 129 -0.176747 7 Li py 73 -0.166001 5 Li s + 14 0.767560 1 Li s 10 0.626888 1 Li s + 102 -0.333635 6 Li s 100 -0.237686 6 Li py + 53 -0.224490 4 H s 33 -0.219711 2 H s + 73 -0.183404 5 Li s 98 0.177450 6 Li s + 131 -0.174907 7 Li s 71 -0.158241 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.215040D-01 - MO Center= -8.4D-01, -8.1D-01, -8.6D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.212890D-01 + MO Center= -7.3D-01, -7.3D-01, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.819317 1 Li s 10 0.701909 1 Li s - 131 -0.420002 7 Li s 73 -0.386695 5 Li s - 100 0.221820 6 Li py 70 -0.192376 5 Li px - 130 -0.187110 7 Li pz 53 -0.167889 4 H s - 33 -0.164722 2 H s 6 0.159259 1 Li s + 14 0.817397 1 Li s 10 0.614538 1 Li s + 73 -0.392306 5 Li s 131 -0.387149 7 Li s + 53 -0.221324 4 H s 33 -0.217888 2 H s + 100 0.210885 6 Li py 70 -0.176824 5 Li px + 6 0.174117 1 Li s 130 -0.167921 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.085884D-01 - MO Center= -3.4D-03, -8.7D-01, -5.3D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.084355D-01 + MO Center= 4.8D-02, -1.0D+00, 4.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.652462 4 H s 33 0.638407 2 H s - 101 -0.414686 6 Li pz 99 0.410650 6 Li px - 70 0.258343 5 Li px 130 -0.254060 7 Li pz - 131 -0.228415 7 Li s 71 0.216284 5 Li py - 73 0.210040 5 Li s 129 -0.209508 7 Li py + 53 -0.659675 4 H s 33 0.641350 2 H s + 131 -0.548269 7 Li s 73 0.532376 5 Li s + 101 -0.416903 6 Li pz 99 0.409885 6 Li px + 17 0.290108 1 Li pz 15 -0.279162 1 Li px + 70 0.254297 5 Li px 130 -0.247207 7 Li pz - Vector 14 Occ=0.000000D+00 E=-1.032113D-01 - MO Center= -5.4D-01, -1.5D+00, -5.7D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.032158D-01 + MO Center= -5.4D-01, -1.4D+00, -5.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.441737 5 Li py 129 -0.436814 7 Li py - 73 -0.421524 5 Li s 131 0.416056 7 Li s - 70 -0.222965 5 Li px 130 0.220562 7 Li pz - 17 -0.210353 1 Li pz 15 0.208604 1 Li px - 67 0.164959 5 Li py 125 -0.162117 7 Li py + 71 0.462940 5 Li py 129 -0.455597 7 Li py + 99 -0.170001 6 Li px 125 -0.168259 7 Li py + 67 0.165795 5 Li py 70 -0.166257 5 Li px + 101 0.163221 6 Li pz 130 0.162577 7 Li pz + 69 0.111168 5 Li s 127 -0.106199 7 Li s - Vector 15 Occ=0.000000D+00 E=-8.972874D-02 - MO Center= 4.8D-01, -6.9D-01, 4.8D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-9.141430D-02 + MO Center= 5.4D-01, -7.6D-01, 5.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.056138 2 H s 53 1.058904 4 H s - 100 0.940778 6 Li py 43 -0.894647 3 H s - 150 0.765204 8 H s 14 -0.676107 1 Li s - 98 -0.635609 6 Li s 69 -0.361245 5 Li s - 127 -0.344013 7 Li s 99 0.301087 6 Li px + 102 2.337542 6 Li s 14 -2.113959 1 Li s + 100 0.879634 6 Li py 43 -0.723462 3 H s + 150 0.641232 8 H s 12 -0.427704 1 Li py + 103 -0.371779 6 Li px 105 -0.357486 6 Li pz + 104 0.348520 6 Li py 98 -0.329548 6 Li s - Vector 16 Occ=0.000000D+00 E=-8.786470D-02 - MO Center= 2.2D-01, -6.2D-01, 2.3D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.807272D-02 + MO Center= 4.7D-02, -9.1D-01, 7.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.208925 6 Li s 14 2.155254 1 Li s - 53 0.554622 4 H s 98 0.546021 6 Li s - 33 0.542637 2 H s 69 -0.500689 5 Li s - 72 -0.486056 5 Li pz 127 -0.487740 7 Li s - 128 -0.479511 7 Li px 103 0.468718 6 Li px + 102 1.658819 6 Li s 33 -1.181514 2 H s + 53 -1.150630 4 H s 14 -0.971198 1 Li s + 69 0.557120 5 Li s 72 0.546132 5 Li pz + 127 0.548446 7 Li s 128 0.539358 7 Li px + 99 -0.441275 6 Li px 101 -0.409153 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.630922D-02 - MO Center= 4.7D-01, -9.4D-01, 4.0D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.615399D-02 + MO Center= 4.1D-01, -1.2D+00, 3.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.712164 7 Li s 73 1.668237 5 Li s - 33 1.342999 2 H s 53 -1.345737 4 H s - 101 -0.832275 6 Li pz 99 0.813482 6 Li px - 17 0.549963 1 Li pz 15 -0.540654 1 Li px - 70 -0.532660 5 Li px 130 0.520453 7 Li pz + 131 -2.075703 7 Li s 73 2.040172 5 Li s + 53 -1.368660 4 H s 33 1.327404 2 H s + 101 -0.841137 6 Li pz 99 0.802591 6 Li px + 17 0.636819 1 Li pz 15 -0.607788 1 Li px + 70 -0.528611 5 Li px 130 0.510587 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.243062D-02 - MO Center= 4.8D-01, 6.4D-01, 5.1D-01, r^2= 3.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.408903D-02 + MO Center= 9.9D-03, -8.7D-01, 8.5D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.961550 6 Li s 73 -2.268198 5 Li s - 131 -2.219103 7 Li s 150 1.087869 8 H s - 43 -0.958448 3 H s 103 -0.747479 6 Li px - 105 -0.736062 6 Li pz 12 -0.667581 1 Li py - 76 -0.635503 5 Li pz 132 -0.624216 7 Li px + 102 3.651073 6 Li s 73 -2.659641 5 Li s + 131 -2.495340 7 Li s 14 1.865787 1 Li s + 12 -0.788111 1 Li py 150 0.743483 8 H s + 76 -0.698993 5 Li pz 43 -0.679899 3 H s + 132 -0.669418 7 Li px 103 -0.642772 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.139975D-02 - MO Center= 2.5D-01, -9.0D-01, 2.3D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-6.949441D-02 + MO Center= -6.8D-01, -9.1D-01, -6.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.326028 1 Li s 102 -3.387264 6 Li s - 131 -1.833187 7 Li s 73 -1.798515 5 Li s - 15 1.181865 1 Li px 17 1.173650 1 Li pz - 43 0.978076 3 H s 150 -0.893829 8 H s - 13 0.703276 1 Li pz 11 0.697445 1 Li px + 14 7.067362 1 Li s 102 -4.026347 6 Li s + 15 1.266077 1 Li px 17 1.264552 1 Li pz + 131 -1.178090 7 Li s 73 -1.088861 5 Li s + 33 -0.965150 2 H s 53 -0.898765 4 H s + 43 0.829258 3 H s 150 -0.715989 8 H s - Vector 20 Occ=0.000000D+00 E=-6.783434D-02 - MO Center= 2.3D-01, -2.4D-01, 2.6D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.699829D-02 + MO Center= 1.7D+00, 1.6D-02, 1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.202915 6 Li s 98 -1.097467 6 Li s - 12 0.843084 1 Li py 131 -0.827593 7 Li s - 73 -0.761970 5 Li s 129 -0.513335 7 Li py - 71 -0.506774 5 Li py 16 0.504245 1 Li py - 10 -0.463198 1 Li s 14 -0.442687 1 Li s + 102 7.676052 6 Li s 14 -6.293009 1 Li s + 150 1.005629 8 H s 103 -0.993374 6 Li px + 105 -0.980388 6 Li pz 10 -0.889115 1 Li s + 43 -0.858788 3 H s 15 -0.822145 1 Li px + 17 -0.743428 1 Li pz 98 -0.645212 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.181601D-02 - MO Center= 1.2D-01, -1.1D+00, 8.9D-02, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-6.218431D-02 + MO Center= -1.1D-01, 1.0D-01, -2.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.178433 1 Li s 73 -2.177030 5 Li s - 131 -2.171165 7 Li s 98 2.131703 6 Li s - 53 -1.670570 4 H s 33 -1.637045 2 H s - 43 -1.430724 3 H s 102 1.340610 6 Li s - 150 1.091404 8 H s 101 -0.721517 6 Li pz + 102 5.649692 6 Li s 98 2.795066 6 Li s + 73 -2.619317 5 Li s 131 -2.408392 7 Li s + 33 -1.786398 2 H s 53 -1.772038 4 H s + 43 -1.286836 3 H s 101 -0.942988 6 Li pz + 99 -0.930469 6 Li px 150 0.907694 8 H s - Vector 22 Occ=0.000000D+00 E=-5.677012D-02 - MO Center= 4.5D-01, -3.7D-01, 3.8D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.699062D-02 + MO Center= 6.0D-01, -4.7D-01, 5.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.220213 7 Li s 73 5.042556 5 Li s - 105 1.716362 6 Li pz 103 -1.688461 6 Li px - 132 -1.441419 7 Li px 76 1.390114 5 Li pz - 101 1.318115 6 Li pz 99 -1.301143 6 Li px - 127 -1.117105 7 Li s 69 1.067978 5 Li s + 73 5.684811 5 Li s 131 -5.616339 7 Li s + 105 1.760331 6 Li pz 103 -1.684420 6 Li px + 76 1.555237 5 Li pz 132 -1.552080 7 Li px + 101 1.325607 6 Li pz 99 -1.296522 6 Li px + 69 0.912544 5 Li s 127 -0.906686 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.435266D-02 - MO Center= -1.2D+00, -1.5D+00, -1.7D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.353036D-02 + MO Center= -6.9D-01, -1.5D+00, -5.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.302146 7 Li s 102 -1.920018 6 Li s - 73 1.798070 5 Li s 14 -1.254850 1 Li s - 17 -0.503063 1 Li pz 98 0.488462 6 Li s - 103 0.462626 6 Li px 69 -0.443669 5 Li s - 10 0.410254 1 Li s 15 -0.409019 1 Li px + 102 4.288451 6 Li s 131 -2.159240 7 Li s + 73 -1.756350 5 Li s 10 -1.312509 1 Li s + 14 -1.248653 1 Li s 103 -0.984706 6 Li px + 105 -0.898505 6 Li pz 69 0.439453 5 Li s + 150 0.416448 8 H s 104 0.393594 6 Li py - Vector 24 Occ=0.000000D+00 E=-4.963542D-02 - MO Center= -1.5D+00, -8.1D-01, -1.6D+00, r^2= 6.4D+01 + Vector 24 Occ=0.000000D+00 E=-5.097215D-02 + MO Center= 1.7D+00, -4.7D-01, 1.5D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.567005 7 Li s 73 -5.913347 5 Li s - 102 -2.521520 6 Li s 132 1.969036 7 Li px - 14 1.757793 1 Li s 15 1.754970 1 Li px - 76 -1.738691 5 Li pz 103 1.676304 6 Li px - 69 -1.472107 5 Li s 127 1.363558 7 Li s + 102 14.352180 6 Li s 14 -12.082092 1 Li s + 98 3.362878 6 Li s 10 -2.933967 1 Li s + 103 -2.919132 6 Li px 105 -2.854023 6 Li pz + 15 -2.044807 1 Li px 17 -2.000946 1 Li pz + 150 1.742647 8 H s 43 -1.730423 3 H s - Vector 25 Occ=0.000000D+00 E=-4.942451D-02 - MO Center= 4.5D-01, -2.1D-01, 8.7D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-4.864393D-02 + MO Center= -1.6D+00, -3.4D-01, -1.4D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.152886 6 Li s 14 -7.901785 1 Li s - 10 -3.114269 1 Li s 73 -2.877191 5 Li s - 105 -2.497283 6 Li pz 103 -2.011607 6 Li px - 150 1.929830 8 H s 43 -1.894506 3 H s - 98 1.754787 6 Li s 17 -1.455221 1 Li pz + 131 -3.979657 7 Li s 73 3.936307 5 Li s + 76 1.419732 5 Li pz 132 -1.393949 7 Li px + 127 -1.311729 7 Li s 69 1.277529 5 Li s + 103 -0.947721 6 Li px 128 -0.944103 7 Li px + 72 0.931799 5 Li pz 15 -0.864348 1 Li px - Vector 26 Occ=0.000000D+00 E=-4.717353D-02 - MO Center= -1.0D-01, -1.5D+00, -1.7D-01, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-4.745151D-02 + MO Center= -1.8D+00, -2.0D+00, -2.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.126671 6 Li s 73 -5.262320 5 Li s - 131 -4.354209 7 Li s 14 2.118876 1 Li s - 105 -1.906970 6 Li pz 103 -1.756516 6 Li px - 98 1.693216 6 Li s 74 1.378766 5 Li px - 10 1.291445 1 Li s 134 1.260507 7 Li pz + 14 7.365713 1 Li s 73 -3.201064 5 Li s + 10 3.031630 1 Li s 131 -2.775081 7 Li s + 102 -1.876598 6 Li s 74 1.157564 5 Li px + 134 1.067500 7 Li pz 33 -1.004300 2 H s + 16 0.979225 1 Li py 53 -0.940713 4 H s - Vector 27 Occ=0.000000D+00 E=-4.617163D-02 - MO Center= -2.0D-01, -1.9D+00, 6.9D-02, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.443541D-02 + MO Center= -3.8D-01, -2.1D+00, -2.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.996893 7 Li s 73 12.215959 5 Li s - 17 3.896132 1 Li pz 15 -3.757857 1 Li px - 103 -1.955193 6 Li px 134 1.934815 7 Li pz - 132 -1.923308 7 Li px 105 1.900228 6 Li pz - 76 1.833334 5 Li pz 74 -1.703608 5 Li px + 73 9.015527 5 Li s 131 -8.900718 7 Li s + 17 2.420273 1 Li pz 15 -2.228748 1 Li px + 105 1.876346 6 Li pz 103 -1.668085 6 Li px + 134 1.387212 7 Li pz 74 -1.369654 5 Li px + 76 1.321958 5 Li pz 132 -1.274935 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.279993D-02 - MO Center= -4.2D-02, -7.6D-01, -5.6D-02, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.246333D-02 + MO Center= 1.7D-01, -1.0D+00, 2.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.088727 7 Li s 73 6.844664 5 Li s - 103 -1.881581 6 Li px 105 1.833406 6 Li pz - 132 -1.551727 7 Li px 76 1.524223 5 Li pz - 134 1.280919 7 Li pz 74 -1.228486 5 Li px - 15 -0.923333 1 Li px 17 0.886864 1 Li pz + 131 -7.303309 7 Li s 73 7.206841 5 Li s + 103 -2.002036 6 Li px 105 1.908713 6 Li pz + 132 -1.755277 7 Li px 76 1.740033 5 Li pz + 134 1.253758 7 Li pz 74 -1.209906 5 Li px + 15 -1.009334 1 Li px 17 0.927795 1 Li pz - Vector 29 Occ=0.000000D+00 E=-3.763883D-02 - MO Center= 2.3D-01, -5.1D-02, 2.1D-01, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E=-3.621733D-02 + MO Center= -6.1D-01, -5.0D-01, -5.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.953017 1 Li s 102 -25.797447 6 Li s - 73 -12.026457 5 Li s 131 -11.987438 7 Li s - 10 6.255081 1 Li s 15 5.452233 1 Li px - 17 5.282379 1 Li pz 103 4.767751 6 Li px - 105 4.663400 6 Li pz 16 4.450382 1 Li py + 14 22.919053 1 Li s 73 -12.994624 5 Li s + 131 -12.562945 7 Li s 16 3.196652 1 Li py + 10 2.920374 1 Li s 76 -2.917659 5 Li pz + 132 -2.803662 7 Li px 102 2.690353 6 Li s + 74 1.817469 5 Li px 134 1.783213 7 Li pz - Vector 30 Occ=0.000000D+00 E=-3.615691D-02 - MO Center= -7.9D-01, -1.4D+00, -7.7D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-3.575377D-02 + MO Center= 1.7D-01, -1.9D+00, 2.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.521267 6 Li s 131 -4.819740 7 Li s - 73 -4.613200 5 Li s 14 -3.889477 1 Li s - 104 -2.580484 6 Li py 105 -1.957041 6 Li pz - 103 -1.941709 6 Li px 76 -1.659420 5 Li pz - 132 -1.658903 7 Li px 98 1.587648 6 Li s + 14 24.569002 1 Li s 102 -18.344134 6 Li s + 10 3.622855 1 Li s 73 -3.326887 5 Li s + 15 3.192182 1 Li px 103 3.194933 6 Li px + 105 3.170845 6 Li pz 98 -2.993472 6 Li s + 17 2.908984 1 Li pz 131 -2.825129 7 Li s - Vector 31 Occ=0.000000D+00 E=-3.238066D-02 - MO Center= -1.5D+00, -1.2D+00, -1.6D+00, r^2= 4.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.205043D-02 + MO Center= -6.5D-01, -1.3D+00, -5.7D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.138176 6 Li s 14 -17.514760 1 Li s - 98 4.552635 6 Li s 15 -4.502538 1 Li px - 17 -4.036205 1 Li pz 103 -3.028419 6 Li px - 105 -2.883887 6 Li pz 131 -2.674775 7 Li s - 99 -1.751902 6 Li px 101 -1.675835 6 Li pz + 14 23.779253 1 Li s 131 -9.736844 7 Li s + 73 -9.476155 5 Li s 102 -4.010525 6 Li s + 98 -3.815632 6 Li s 17 3.578384 1 Li pz + 15 3.500353 1 Li px 10 3.245491 1 Li s + 132 -2.934231 7 Li px 76 -2.908691 5 Li pz - Vector 32 Occ=0.000000D+00 E=-3.145108D-02 - MO Center= -8.4D-01, -9.1D-01, -8.0D-01, r^2= 7.2D+01 + Vector 32 Occ=0.000000D+00 E=-3.026428D-02 + MO Center= -1.6D+00, -1.9D+00, -1.4D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.260297 6 Li s 131 -11.983603 7 Li s - 73 -11.323166 5 Li s 132 -3.939586 7 Li px - 76 -3.850911 5 Li pz 103 -3.009250 6 Li px - 105 -3.003977 6 Li pz 14 2.184916 1 Li s - 16 -2.149055 1 Li py 43 1.700966 3 H s + 14 8.577516 1 Li s 131 -6.049638 7 Li s + 73 -2.758490 5 Li s 17 2.692889 1 Li pz + 132 -2.498664 7 Li px 16 2.252719 1 Li py + 76 -2.062711 5 Li pz 69 1.359419 5 Li s + 75 -1.278255 5 Li py 15 1.244788 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.999905D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.593639D-02 + MO Center= -5.0D-01, -9.1D-01, -5.4D-01, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.405358 6 Li s 14 -15.024211 1 Li s - 105 -2.632750 6 Li pz 103 -2.550860 6 Li px - 133 -2.191641 7 Li py 75 -2.170734 5 Li py - 10 -1.705011 1 Li s 16 1.591899 1 Li py - 76 -1.557384 5 Li pz 15 -1.478252 1 Li px + 73 53.051956 5 Li s 131 -52.679052 7 Li s + 15 -23.166250 1 Li px 17 23.274444 1 Li pz + 134 9.806944 7 Li pz 74 -9.640175 5 Li px + 76 7.029025 5 Li pz 132 -6.735583 7 Li px + 75 -3.330755 5 Li py 133 3.338062 7 Li py - Vector 34 Occ=0.000000D+00 E=-2.707060D-02 - MO Center= 1.0D+00, -5.0D-01, 7.3D-01, r^2= 8.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.499445D-02 + MO Center= -4.3D-01, -1.7D+00, -2.0D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.792572 5 Li s 131 -29.414103 7 Li s - 17 14.653555 1 Li pz 15 -14.236230 1 Li px - 74 -7.003172 5 Li px 134 6.918179 7 Li pz - 76 3.477892 5 Li pz 132 -3.167268 7 Li px - 103 2.610852 6 Li px 53 2.478222 4 H s + 73 27.611314 5 Li s 131 -27.277862 7 Li s + 15 -8.973475 1 Li px 17 8.662089 1 Li pz + 103 -5.911057 6 Li px 105 5.563995 6 Li pz + 132 -4.961200 7 Li px 76 4.905368 5 Li pz + 74 -1.857917 5 Li px 14 -1.810418 1 Li s - Vector 35 Occ=0.000000D+00 E=-2.634605D-02 - MO Center= -1.8D+00, -2.1D+00, -1.9D+00, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.467526D-02 + MO Center= -8.0D-01, -5.8D-01, -9.0D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -51.322611 7 Li s 73 50.365937 5 Li s - 17 19.445802 1 Li pz 15 -18.890260 1 Li px - 76 8.045819 5 Li pz 132 -8.040349 7 Li px - 134 6.286661 7 Li pz 74 -6.178320 5 Li px - 105 5.199426 6 Li pz 103 -5.097909 6 Li px + 102 20.282035 6 Li s 73 -10.832629 5 Li s + 131 -7.459562 7 Li s 98 6.064757 6 Li s + 17 -3.782531 1 Li pz 33 -3.424130 2 H s + 53 -3.340960 4 H s 76 -2.642499 5 Li pz + 105 -2.501259 6 Li pz 14 -2.441025 1 Li s - Vector 36 Occ=0.000000D+00 E=-2.543710D-02 - MO Center= 1.3D+00, -3.0D-01, 1.5D+00, r^2= 7.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.428171D-02 + MO Center= 2.6D-01, -1.8D-01, 5.4D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.622732 1 Li s 102 -9.175992 6 Li s - 131 -8.318672 7 Li s 98 7.015903 6 Li s - 73 -4.467289 5 Li s 33 -3.988387 2 H s - 10 -3.910262 1 Li s 53 -3.887061 4 H s - 105 2.638761 6 Li pz 103 2.621582 6 Li px + 14 52.369644 1 Li s 102 -39.222130 6 Li s + 73 -6.927186 5 Li s 105 6.929989 6 Li pz + 103 6.614988 6 Li px 15 6.299677 1 Li px + 131 -5.712602 7 Li s 17 5.225227 1 Li pz + 74 2.826923 5 Li px 134 2.393082 7 Li pz - Vector 37 Occ=0.000000D+00 E=-2.222770D-02 - MO Center= -5.2D-01, -1.5D+00, -2.4D-01, r^2= 7.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.134644D-02 + MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.213175 6 Li s 131 -20.256713 7 Li s - 73 -8.897284 5 Li s 15 -6.810886 1 Li px - 10 4.765435 1 Li s 105 -4.772572 6 Li pz - 103 -4.563386 6 Li px 134 4.518962 7 Li pz - 14 4.094449 1 Li s 98 -3.567422 6 Li s + 73 44.914796 5 Li s 131 -42.776167 7 Li s + 17 24.913212 1 Li pz 15 -24.068064 1 Li px + 74 -8.974809 5 Li px 134 8.579488 7 Li pz + 133 3.063454 7 Li py 75 -3.027742 5 Li py + 76 2.379029 5 Li pz 53 -2.315686 4 H s - Vector 38 Occ=0.000000D+00 E=-2.179727D-02 - MO Center= -1.4D+00, -2.1D+00, -1.5D+00, r^2= 8.5D+01 + Vector 38 Occ=0.000000D+00 E=-2.066685D-02 + MO Center= 7.8D-01, -1.1D+00, 8.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 57.982325 5 Li s 131 -56.152301 7 Li s - 17 30.848845 1 Li pz 15 -29.782635 1 Li px - 74 -10.983609 5 Li px 134 10.457864 7 Li pz - 75 -4.315778 5 Li py 133 4.322526 7 Li py - 76 4.208905 5 Li pz 132 -3.479488 7 Li px + 131 22.158103 7 Li s 102 -21.047823 6 Li s + 14 -19.687481 1 Li s 73 17.698102 5 Li s + 98 6.242743 6 Li s 134 -5.271136 7 Li pz + 105 4.572324 6 Li pz 103 4.531735 6 Li px + 10 -4.340924 1 Li s 74 -4.356187 5 Li px - Vector 39 Occ=0.000000D+00 E=-2.097223D-02 - MO Center= -5.0D-01, -1.2D+00, -4.3D-01, r^2= 8.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.815439D-02 + MO Center= -4.3D-01, -9.0D-02, -5.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.746231 1 Li s 131 -27.524920 7 Li s - 73 -23.902790 5 Li s 134 6.393001 7 Li pz - 74 5.688175 5 Li px 16 5.158872 1 Li py - 102 4.951040 6 Li s 132 -4.847849 7 Li px - 76 -4.600738 5 Li pz 53 2.969166 4 H s + 14 28.349321 1 Li s 131 -17.765602 7 Li s + 73 -17.576889 5 Li s 102 7.783168 6 Li s + 10 -4.844411 1 Li s 134 3.983254 7 Li pz + 74 3.924048 5 Li px 76 -3.802979 5 Li pz + 132 -3.719012 7 Li px 16 3.432532 1 Li py - Vector 40 Occ=0.000000D+00 E=-1.246001D-02 - MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 6.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.168748D-02 + MO Center= -2.9D-01, -4.3D-01, -3.0D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.682305 7 Li s 69 6.403675 5 Li s - 13 4.902186 1 Li pz 11 -4.836212 1 Li px - 130 2.964153 7 Li pz 70 -2.845120 5 Li px - 128 -2.374514 7 Li px 72 2.350942 5 Li pz - 134 -1.108846 7 Li pz 129 0.996454 7 Li py + 73 7.978703 5 Li s 131 -7.452922 7 Li s + 69 -6.184526 5 Li s 127 6.117984 7 Li s + 11 4.671943 1 Li px 13 -4.657387 1 Li pz + 15 -3.083708 1 Li px 17 2.976414 1 Li pz + 70 2.826712 5 Li px 130 -2.828861 7 Li pz - Vector 41 Occ=0.000000D+00 E=-7.978177D-03 - MO Center= -7.2D-01, -1.2D+00, -7.4D-01, r^2= 5.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.053204D-02 + MO Center= -7.9D-01, -4.2D-01, -8.5D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.100825 1 Li s 131 -15.470386 7 Li s - 73 -15.261114 5 Li s 98 5.248885 6 Li s - 10 -4.578755 1 Li s 76 -3.151650 5 Li pz - 132 -3.094122 7 Li px 134 2.727306 7 Li pz - 17 2.670845 1 Li pz 74 2.618388 5 Li px + 14 19.953969 1 Li s 131 -11.945416 7 Li s + 73 -11.646763 5 Li s 10 -5.290060 1 Li s + 102 4.057963 6 Li s 98 3.936178 6 Li s + 17 2.631859 1 Li pz 15 2.510279 1 Li px + 132 -2.505776 7 Li px 76 -2.461432 5 Li pz - Vector 42 Occ=0.000000D+00 E=-1.914201D-03 - MO Center= -3.5D-01, -1.5D+00, -3.5D-01, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E=-2.398803D-03 + MO Center= -2.0D-01, -1.9D+00, -2.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.528558 1 Li s 102 -1.168621 6 Li s - 16 -1.039309 1 Li py 33 0.919512 2 H s - 150 0.806892 8 H s 43 -0.705294 3 H s - 100 0.707610 6 Li py 129 0.700691 7 Li py - 12 0.693197 1 Li py 71 0.695520 5 Li py + 102 -5.213347 6 Li s 14 5.124000 1 Li s + 16 -1.000850 1 Li py 103 0.977356 6 Li px + 105 0.976663 6 Li pz 100 0.854405 6 Li py + 12 0.761581 1 Li py 15 0.747104 1 Li px + 17 0.748827 1 Li pz 150 0.743840 8 H s - Vector 43 Occ=0.000000D+00 E= 8.693338D-03 - MO Center= -5.6D-01, -4.2D-01, -1.2D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 5.206843D-03 + MO Center= 1.2D+00, 1.9D-01, 1.0D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.387642 1 Li s 102 -7.431626 6 Li s - 10 3.553053 1 Li s 131 -2.314167 7 Li s - 53 -2.065158 4 H s 33 -1.938899 2 H s - 73 -1.817244 5 Li s 98 1.782359 6 Li s - 103 1.773256 6 Li px 72 -1.270978 5 Li pz + 102 -26.312939 6 Li s 14 25.681838 1 Li s + 103 4.704342 6 Li px 105 4.496077 6 Li pz + 69 3.509960 5 Li s 127 3.102424 7 Li s + 53 -2.862829 4 H s 17 2.722863 1 Li pz + 98 2.724393 6 Li s 15 2.688723 1 Li px - Vector 44 Occ=0.000000D+00 E= 9.884681D-03 - MO Center= -1.2D+00, -3.1D+00, -7.5D-01, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.425302D-03 + MO Center= -1.1D+00, -7.0D-01, -1.1D+00, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.894857 1 Li px 17 -4.799519 1 Li pz - 127 3.490879 7 Li s 69 -3.165967 5 Li s - 73 -3.117843 5 Li s 131 2.913970 7 Li s - 105 2.737667 6 Li pz 33 -2.154271 2 H s - 103 -2.046261 6 Li px 102 -1.818558 6 Li s + 102 8.639863 6 Li s 14 -7.293082 1 Li s + 17 -3.092541 1 Li pz 10 2.838799 1 Li s + 73 -2.820396 5 Li s 98 2.702011 6 Li s + 128 -2.075853 7 Li px 72 -1.988254 5 Li pz + 127 -1.651464 7 Li s 15 -1.547424 1 Li px - Vector 45 Occ=0.000000D+00 E= 1.265293D-02 - MO Center= 4.8D-01, 8.7D-01, 7.7D-01, r^2= 4.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.079965D-02 + MO Center= -1.3D+00, -2.9D+00, -1.2D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.225461 6 Li s 14 -23.534900 1 Li s - 103 -5.258510 6 Li px 17 -5.062212 1 Li pz - 105 -4.592362 6 Li pz 127 -4.246889 7 Li s - 73 -3.437256 5 Li s 69 -3.227764 5 Li s - 98 2.307862 6 Li s 128 -2.200682 7 Li px + 15 4.890321 1 Li px 17 -4.478765 1 Li pz + 105 2.756559 6 Li pz 131 2.725979 7 Li s + 73 -2.710505 5 Li s 127 2.549880 7 Li s + 69 -2.413359 5 Li s 103 -2.064137 6 Li px + 102 -1.903649 6 Li s 14 1.785691 1 Li s - Vector 46 Occ=0.000000D+00 E= 1.319920D-02 - MO Center= -6.6D-01, -4.8D-01, -1.1D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.336330D-02 + MO Center= -4.9D-01, -1.8D+00, -5.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.793853 6 Li s 14 5.612040 1 Li s - 15 3.887687 1 Li px 17 -2.400961 1 Li pz - 105 2.381761 6 Li pz 73 -2.341985 5 Li s - 131 2.129905 7 Li s 11 -1.680756 1 Li px - 13 1.620115 1 Li pz 53 -1.571367 4 H s + 73 18.142355 5 Li s 131 -17.355681 7 Li s + 15 -9.804870 1 Li px 17 9.726247 1 Li pz + 53 3.876468 4 H s 33 -3.786834 2 H s + 69 -3.609197 5 Li s 127 3.552827 7 Li s + 74 -3.077964 5 Li px 134 2.983233 7 Li pz - Vector 47 Occ=0.000000D+00 E= 1.602662D-02 - MO Center= -3.9D-01, -2.1D+00, -4.6D-01, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.494060D-02 + MO Center= -8.2D-01, -8.9D-01, -6.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.352268 5 Li s 131 -32.053711 7 Li s - 15 -15.104450 1 Li px 17 14.942699 1 Li pz - 69 -7.399796 5 Li s 127 7.051164 7 Li s - 33 -6.621259 2 H s 53 6.348705 4 H s - 74 -5.596995 5 Li px 134 5.417075 7 Li pz + 73 32.615111 5 Li s 131 -31.931002 7 Li s + 17 14.079590 1 Li pz 15 -13.984178 1 Li px + 74 -5.523824 5 Li px 134 5.519841 7 Li pz + 69 -5.472614 5 Li s 127 5.226474 7 Li s + 33 -5.159583 2 H s 53 5.178716 4 H s - Vector 48 Occ=0.000000D+00 E= 1.860029D-02 - MO Center= 4.8D-01, -6.1D-01, 4.6D-01, r^2= 4.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.844783D-02 + MO Center= 5.8D-01, -1.3D+00, 6.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.412475 1 Li s 131 -25.312036 7 Li s - 73 -22.168013 5 Li s 102 16.067115 6 Li s - 132 -5.521838 7 Li px 76 -5.288237 5 Li pz - 134 3.560678 7 Li pz 16 3.160980 1 Li py - 74 2.923469 5 Li px 10 -2.787460 1 Li s + 14 24.516044 1 Li s 131 -21.433309 7 Li s + 73 -20.893820 5 Li s 102 18.129555 6 Li s + 76 -5.100712 5 Li pz 98 -5.083988 6 Li s + 132 -5.103070 7 Li px 134 2.983055 7 Li pz + 74 2.786936 5 Li px 16 2.424714 1 Li py - Vector 49 Occ=0.000000D+00 E= 2.277008D-02 - MO Center= -5.3D-01, -1.5D+00, -4.5D-01, r^2= 4.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.269170D-02 + MO Center= -7.8D-01, -9.8D-01, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.689367 6 Li s 14 -36.698222 1 Li s - 98 -8.465708 6 Li s 103 -6.990969 6 Li px - 105 -6.742229 6 Li pz 15 -5.927623 1 Li px - 10 5.449794 1 Li s 17 -5.333885 1 Li pz - 131 -3.870603 7 Li s 16 -2.916415 1 Li py + 14 43.678737 1 Li s 102 -37.702908 6 Li s + 98 7.815874 6 Li s 103 6.473333 6 Li px + 17 6.420924 1 Li pz 105 6.216220 6 Li pz + 15 6.126067 1 Li px 10 -6.094152 1 Li s + 131 -2.799813 7 Li s 73 -2.475840 5 Li s - Vector 50 Occ=0.000000D+00 E= 2.815187D-02 - MO Center= -2.2D-01, -1.1D+00, -1.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.694607D-02 + MO Center= -2.2D-01, -1.4D+00, -9.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.654242 7 Li s 14 7.387629 1 Li s - 102 5.561015 6 Li s 73 -4.895111 5 Li s - 98 1.983315 6 Li s 69 -1.557212 5 Li s - 100 1.542026 6 Li py 129 -1.405779 7 Li py - 71 -1.381246 5 Li py 132 -1.277526 7 Li px + 102 9.472572 6 Li s 131 -4.852498 7 Li s + 73 -3.489291 5 Li s 15 -1.741499 1 Li px + 100 1.725563 6 Li py 103 -1.557506 6 Li px + 105 -1.562406 6 Li pz 129 -1.350920 7 Li py + 133 1.336456 7 Li py 71 -1.317871 5 Li py - Vector 51 Occ=0.000000D+00 E= 3.018236D-02 - MO Center= -3.7D-01, -1.1D+00, -1.7D-01, r^2= 3.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.006994D-02 + MO Center= -3.1D-01, -1.1D+00, -1.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.407185 5 Li s 131 -10.169752 7 Li s - 105 3.163015 6 Li pz 103 -2.954853 6 Li px - 127 2.781231 7 Li s 76 2.725292 5 Li pz - 132 -2.730308 7 Li px 69 -2.490212 5 Li s - 99 2.093638 6 Li px 17 2.025646 1 Li pz + 73 9.191384 5 Li s 131 -9.145144 7 Li s + 105 3.235942 6 Li pz 103 -3.100615 6 Li px + 69 -2.704606 5 Li s 127 2.706747 7 Li s + 76 2.677682 5 Li pz 132 -2.686692 7 Li px + 101 -2.065393 6 Li pz 99 2.013541 6 Li px - Vector 52 Occ=0.000000D+00 E= 3.300083D-02 - MO Center= -7.9D-01, -1.7D+00, -6.5D-01, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 3.429530D-02 + MO Center= -3.9D-01, -1.6D+00, -9.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -42.672240 7 Li s 73 41.852729 5 Li s - 17 19.284968 1 Li pz 15 -18.755474 1 Li px - 134 7.011185 7 Li pz 74 -6.837745 5 Li px - 33 6.028258 2 H s 53 -5.566278 4 H s - 76 4.715998 5 Li pz 132 -4.602091 7 Li px + 73 38.121216 5 Li s 131 -35.782404 7 Li s + 15 -16.597352 1 Li px 17 16.491576 1 Li pz + 53 -7.099207 4 H s 74 -6.399663 5 Li px + 33 6.018564 2 H s 134 5.940996 7 Li pz + 76 4.274076 5 Li pz 132 -3.885356 7 Li px - Vector 53 Occ=0.000000D+00 E= 3.745023D-02 - MO Center= -3.8D-01, -2.3D+00, -4.3D-01, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 3.646285D-02 + MO Center= -8.7D-01, -2.4D+00, -3.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.230342 1 Li s 73 -7.624615 5 Li s - 131 -7.360273 7 Li s 102 -5.168934 6 Li s - 98 -3.584336 6 Li s 53 3.515015 4 H s - 33 3.242992 2 H s 12 1.949585 1 Li py - 74 1.762385 5 Li px 134 1.718912 7 Li pz + 14 25.190050 1 Li s 131 -12.932973 7 Li s + 102 -7.105575 6 Li s 73 -4.920924 5 Li s + 33 4.263622 2 H s 17 3.327815 1 Li pz + 98 -3.043290 6 Li s 134 2.803959 7 Li pz + 53 2.622177 4 H s 10 -2.099143 1 Li s - Vector 54 Occ=0.000000D+00 E= 4.872320D-02 - MO Center= -1.5D+00, -1.1D+00, -1.5D+00, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 4.916193D-02 + MO Center= -1.5D+00, -7.7D-01, -1.4D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.598232 1 Li s 131 -16.369413 7 Li s - 73 -15.186190 5 Li s 10 -8.161761 1 Li s - 69 4.546545 5 Li s 127 4.424076 7 Li s - 134 3.787042 7 Li pz 74 3.574509 5 Li px - 102 3.450696 6 Li s 16 2.622407 1 Li py + 14 27.266817 1 Li s 73 -14.640855 5 Li s + 131 -14.617504 7 Li s 10 -7.870002 1 Li s + 127 4.281845 7 Li s 69 4.102406 5 Li s + 134 3.539785 7 Li pz 74 3.486791 5 Li px + 16 2.860483 1 Li py 102 2.514387 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.174314D-02 - MO Center= -7.4D-02, -1.5D+00, -1.4D-01, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 5.298196D-02 + MO Center= -2.3D-02, -1.7D+00, 2.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 9.901183 6 Li s 53 -8.772853 4 H s - 33 -8.128206 2 H s 10 -4.722897 1 Li s - 69 2.722811 5 Li s 99 -2.575326 6 Li px - 101 -2.565506 6 Li pz 127 2.490780 7 Li s - 6 1.560598 1 Li s 11 -1.536340 1 Li px + 98 -9.562913 6 Li s 33 8.927159 2 H s + 53 8.374863 4 H s 10 4.963582 1 Li s + 102 3.775892 6 Li s 127 -3.115821 7 Li s + 69 -3.041463 5 Li s 14 -2.880616 1 Li s + 99 2.615687 6 Li px 101 2.538498 6 Li pz - Vector 56 Occ=0.000000D+00 E= 6.355966D-02 - MO Center= -1.0D-01, -9.6D-01, -1.2D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.330613D-02 + MO Center= -8.7D-03, -1.0D+00, -1.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.038477 4 H s 33 5.805909 2 H s - 127 -3.923336 7 Li s 69 3.859623 5 Li s - 73 2.023147 5 Li s 17 1.904931 1 Li pz - 15 -1.893159 1 Li px 72 1.773244 5 Li pz - 128 -1.750009 7 Li px 131 -1.413411 7 Li s + 33 5.807507 2 H s 53 -5.606968 4 H s + 69 4.587469 5 Li s 127 -4.322118 7 Li s + 72 1.811223 5 Li pz 128 -1.706507 7 Li px + 70 -1.401312 5 Li px 130 1.340995 7 Li pz + 99 1.298623 6 Li px 32 -1.271853 2 H s - Vector 57 Occ=0.000000D+00 E= 6.951607D-02 - MO Center= -2.3D-01, 1.9D-01, -2.6D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.308969D-02 + MO Center= -5.8D-01, -1.2D+00, -6.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.767746 1 Li s 14 -4.901542 1 Li s - 53 -4.609319 4 H s 33 -4.442935 2 H s - 73 2.051898 5 Li s 150 -1.790155 8 H s - 43 1.738242 3 H s 11 1.460651 1 Li px - 42 -1.391930 3 H s 149 1.373807 8 H s + 33 7.564326 2 H s 53 7.562541 4 H s + 10 -5.980746 1 Li s 14 3.749326 1 Li s + 11 -2.211596 1 Li px 13 -2.010518 1 Li pz + 73 -2.020298 5 Li s 94 -1.801185 6 Li s + 127 -1.806633 7 Li s 69 -1.762186 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.555469D-02 - MO Center= -1.8D-01, 4.0D-01, -1.2D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 8.162647D-02 + MO Center= 1.8D-01, 1.4D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.809049 6 Li s 33 8.018723 2 H s - 53 8.056357 4 H s 131 -4.950505 7 Li s - 73 -4.868987 5 Li s 127 -3.476189 7 Li s - 69 -3.433454 5 Li s 150 -2.935326 8 H s - 98 -2.712168 6 Li s 43 2.493592 3 H s + 102 13.804718 6 Li s 73 -4.949632 5 Li s + 14 -4.780667 1 Li s 53 4.637614 4 H s + 33 4.437582 2 H s 150 -3.287295 8 H s + 131 -3.265236 7 Li s 43 2.880282 3 H s + 127 -2.799581 7 Li s 103 -2.511207 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.798129D-02 - MO Center= -6.8D-01, -1.4D+00, -6.4D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.525585D-02 + MO Center= -6.1D-01, -1.4D+00, -6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.625596 7 Li s 73 7.308417 5 Li s - 127 5.795953 7 Li s 69 -5.638197 5 Li s - 13 -4.473744 1 Li pz 11 4.399600 1 Li px - 17 3.544536 1 Li pz 15 -3.432773 1 Li px - 130 -2.270934 7 Li pz 70 2.176732 5 Li px + 131 8.766904 7 Li s 73 -7.872460 5 Li s + 69 5.472676 5 Li s 127 -5.080461 7 Li s + 13 4.550275 1 Li pz 11 -4.192980 1 Li px + 15 4.131480 1 Li px 17 -4.049828 1 Li pz + 70 -2.148112 5 Li px 130 2.117069 7 Li pz - Vector 60 Occ=0.000000D+00 E= 9.406132D-02 - MO Center= 1.6D-01, 7.4D-01, 2.2D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 9.360085D-02 + MO Center= 2.2D-01, 1.3D+00, 2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.734625 6 Li s 98 3.787181 6 Li s - 14 -3.183005 1 Li s 10 -3.068514 1 Li s - 150 -2.903773 8 H s 43 2.704427 3 H s - 149 1.605708 8 H s 42 -1.525278 3 H s - 99 -1.350098 6 Li px 101 -1.345343 6 Li pz + 102 -9.770946 6 Li s 14 9.378611 1 Li s + 98 -3.741457 6 Li s 43 -3.434299 3 H s + 150 3.411505 8 H s 10 3.234411 1 Li s + 42 1.840219 3 H s 149 -1.828340 8 H s + 17 1.489372 1 Li pz 99 1.442221 6 Li px - Vector 61 Occ=0.000000D+00 E= 9.945103D-02 - MO Center= -4.0D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 9.777612D-02 + MO Center= -3.7D-01, -1.2D+00, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.003923 4 H s 33 3.950158 2 H s - 127 -2.547929 7 Li s 69 2.404570 5 Li s - 73 -1.622146 5 Li s 131 1.407418 7 Li s - 128 -0.899702 7 Li px 17 -0.847546 1 Li pz - 72 0.819727 5 Li pz 13 0.789972 1 Li pz + 33 4.552704 2 H s 53 -4.385655 4 H s + 69 2.085238 5 Li s 127 -1.982764 7 Li s + 73 -1.585305 5 Li s 131 1.382781 7 Li s + 17 -0.806275 1 Li pz 15 0.753425 1 Li px + 72 0.742982 5 Li pz 95 0.730239 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.154146D-01 - MO Center= -6.0D-01, -1.4D+00, -7.7D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.148511D-01 + MO Center= -7.5D-01, -1.3D+00, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.559113 7 Li s 69 -5.419191 5 Li s - 53 5.073542 4 H s 33 -4.536755 2 H s - 13 -3.327280 1 Li pz 11 3.142632 1 Li px - 131 -2.870738 7 Li s 73 2.660184 5 Li s - 128 1.305690 7 Li px 72 -1.266651 5 Li pz + 69 4.751238 5 Li s 127 -4.753522 7 Li s + 33 4.362715 2 H s 53 -3.909462 4 H s + 73 -3.086368 5 Li s 11 -2.935453 1 Li px + 131 2.934238 7 Li s 13 2.898828 1 Li pz + 15 1.296954 1 Li px 17 -1.295868 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.292825D-01 - MO Center= -1.4D-02, -1.3D+00, -7.7D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.249767D-01 + MO Center= -1.2D-02, -1.4D+00, -6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.854765 1 Li s 53 -3.152721 4 H s - 33 -2.785294 2 H s 94 1.506952 6 Li s - 14 -1.356085 1 Li s 11 1.330170 1 Li px - 97 -1.163456 6 Li pz 95 -1.113757 6 Li px - 99 0.911828 6 Li px 68 0.884623 5 Li pz + 10 4.299992 1 Li s 33 -3.889988 2 H s + 53 -3.852872 4 H s 94 1.600880 6 Li s + 14 -1.432091 1 Li s 13 1.316625 1 Li pz + 95 -1.216141 6 Li px 97 -1.163001 6 Li pz + 11 1.153801 1 Li px 131 1.155186 7 Li s - Vector 64 Occ=0.000000D+00 E= 1.340057D-01 - MO Center= 1.0D-01, -1.3D+00, -8.6D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.325238D-01 + MO Center= -5.1D-02, -1.3D+00, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.090498 2 H s 53 -3.736597 4 H s - 13 -2.394681 1 Li pz 11 1.976152 1 Li px - 69 -1.728187 5 Li s 127 1.532527 7 Li s - 123 -0.961840 7 Li s 70 0.878786 5 Li px - 130 -0.875732 7 Li pz 95 0.849060 6 Li px + 33 4.768306 2 H s 53 -4.459427 4 H s + 13 -1.961263 1 Li pz 11 1.937840 1 Li px + 69 -1.257242 5 Li s 127 1.121354 7 Li s + 65 0.867936 5 Li s 123 -0.867917 7 Li s + 97 -0.843344 6 Li pz 86 0.786730 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 1.361680D-01 - MO Center= -1.2D+00, -1.3D+00, -9.3D-02, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.343554D-01 + MO Center= -8.7D-01, -1.3D+00, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.160103 4 H s 33 1.613434 2 H s - 127 -1.243955 7 Li s 10 -0.980440 1 Li s - 14 0.984040 1 Li s 11 -0.955426 1 Li px - 73 -0.899538 5 Li s 102 0.864176 6 Li s - 98 -0.846292 6 Li s 131 -0.724879 7 Li s + 53 2.449682 4 H s 33 1.709197 2 H s + 98 -1.023446 6 Li s 127 -0.974529 7 Li s + 69 -0.822396 5 Li s 144 0.674750 7 Li dyy + 7 -0.573371 1 Li px 9 -0.567382 1 Li pz + 86 0.553082 5 Li dyy 143 -0.547588 7 Li dxz - Vector 66 Occ=0.000000D+00 E= 1.486549D-01 - MO Center= -7.8D-01, -1.2D+00, -7.1D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.455462D-01 + MO Center= -7.3D-01, -1.1D+00, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.294133 2 H s 53 3.163932 4 H s - 102 -2.833983 6 Li s 98 -2.535205 6 Li s - 73 1.361943 5 Li s 131 1.329549 7 Li s - 145 0.886342 7 Li dyz 84 0.867291 5 Li dxy - 94 -0.867573 6 Li s 10 0.802485 1 Li s + 53 3.137154 4 H s 33 3.012096 2 H s + 98 -2.626093 6 Li s 102 -1.221372 6 Li s + 10 1.145293 1 Li s 84 1.130286 5 Li dxy + 145 1.127085 7 Li dyz 69 -0.883586 5 Li s + 94 -0.865547 6 Li s 127 -0.830276 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.711059D-01 - MO Center= -3.8D-01, -1.1D+00, -4.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.678369D-01 + MO Center= -3.8D-01, -1.1D+00, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.987645 6 Li s 14 -2.593357 1 Li s - 98 -1.827281 6 Li s 10 1.524389 1 Li s - 73 -1.094625 5 Li s 131 -1.059338 7 Li s - 53 0.953299 4 H s 33 0.939788 2 H s - 87 -0.934686 5 Li dyz 103 -0.875177 6 Li px + 102 3.843060 6 Li s 14 -2.528774 1 Li s + 98 -2.037833 6 Li s 10 1.962495 1 Li s + 53 0.894449 4 H s 87 -0.889769 5 Li dyz + 142 -0.892526 7 Li dxy 33 0.870498 2 H s + 103 -0.731270 6 Li px 105 -0.726139 6 Li pz - Vector 68 Occ=0.000000D+00 E= 1.812103D-01 - MO Center= 8.9D-02, -1.1D+00, 2.0D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.785583D-01 + MO Center= 1.8D-01, -1.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.119880 4 H s 32 -0.969253 2 H s - 33 -0.968792 2 H s 52 0.961025 4 H s - 113 -0.963432 6 Li dxy 116 0.945487 6 Li dyz - 142 -0.908166 7 Li dxy 87 0.823458 5 Li dyz - 131 -0.524832 7 Li s 68 -0.451502 5 Li pz + 33 1.305126 2 H s 53 -1.306375 4 H s + 52 -1.011773 4 H s 116 -1.011354 6 Li dyz + 87 -0.992478 5 Li dyz 113 0.996154 6 Li dxy + 32 0.974109 2 H s 142 0.968977 7 Li dxy + 73 -0.743826 5 Li s 131 0.665444 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.045735D-01 - MO Center= -1.3D-01, -1.2D+00, -1.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.016218D-01 + MO Center= -1.5D-01, -1.2D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.611275 5 Li s 127 2.521287 7 Li s - 10 -1.928140 1 Li s 98 -1.344758 6 Li s - 33 -1.180812 2 H s 53 -1.181644 4 H s - 85 -1.064713 5 Li dxz 114 -1.063292 6 Li dxz - 72 1.041576 5 Li pz 143 -1.038110 7 Li dxz + 98 2.451021 6 Li s 127 -2.312607 7 Li s + 69 -2.227082 5 Li s 10 1.781187 1 Li s + 85 1.063107 5 Li dxz 143 1.063448 7 Li dxz + 101 -1.057270 6 Li pz 99 -1.049979 6 Li px + 128 -0.984329 7 Li px 72 -0.972738 5 Li pz - Vector 70 Occ=0.000000D+00 E= 2.174758D-01 - MO Center= -4.0D-01, -1.7D+00, -4.2D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.199053D-01 + MO Center= -4.6D-01, -1.5D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.011614 4 H s 33 9.795503 2 H s - 98 -8.032298 6 Li s 14 -4.106681 1 Li s - 94 -2.946744 6 Li s 102 2.657775 6 Li s - 6 -2.394729 1 Li s 69 -2.386765 5 Li s - 127 -2.367380 7 Li s 65 -2.062503 5 Li s + 33 8.849210 2 H s 53 8.701118 4 H s + 98 -5.794518 6 Li s 14 -3.195320 1 Li s + 127 -2.914914 7 Li s 69 -2.865094 5 Li s + 94 -2.409478 6 Li s 102 2.359897 6 Li s + 6 -2.304542 1 Li s 65 -1.705999 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.261565D-01 - MO Center= 4.6D-01, -1.1D+00, 3.8D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.225654D-01 + MO Center= 5.7D-01, -1.4D+00, 5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.345772 6 Li s 14 -5.040709 1 Li s - 33 -3.494629 2 H s 53 -3.387114 4 H s - 131 2.780066 7 Li s 73 2.581325 5 Li s - 101 -1.451803 6 Li pz 99 -1.433592 6 Li px - 114 -1.269594 6 Li dxz 32 -1.224418 2 H s + 98 7.955774 6 Li s 53 -6.170938 4 H s + 33 -5.940624 2 H s 14 -4.160890 1 Li s + 131 2.859927 7 Li s 73 2.601900 5 Li s + 94 2.208279 6 Li s 102 -1.896408 6 Li s + 52 -1.737490 4 H s 32 -1.644048 2 H s - Vector 72 Occ=0.000000D+00 E= 2.351039D-01 - MO Center= -4.3D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.328507D-01 + MO Center= -4.8D-01, -1.5D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.595784 7 Li s 73 5.375504 5 Li s - 17 3.674301 1 Li pz 15 -3.587661 1 Li px - 127 -1.355744 7 Li s 33 -1.295301 2 H s - 69 1.299071 5 Li s 53 1.258534 4 H s - 134 1.116756 7 Li pz 74 -1.080304 5 Li px + 73 5.023081 5 Li s 131 -4.842420 7 Li s + 33 -3.414032 2 H s 17 3.096013 1 Li pz + 15 -3.036908 1 Li px 53 2.911260 4 H s + 9 1.291259 1 Li pz 7 -1.228642 1 Li px + 99 -0.985246 6 Li px 74 -0.948892 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.434571D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.398473D-01 + MO Center= -3.3D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.465003 4 H s 33 5.934556 2 H s - 69 3.188990 5 Li s 127 -3.149474 7 Li s - 52 -2.894975 4 H s 32 2.720462 2 H s - 131 2.613980 7 Li s 73 -2.350434 5 Li s - 68 1.894364 5 Li pz 97 -1.870230 6 Li pz + 33 5.652627 2 H s 53 -5.356675 4 H s + 69 3.268699 5 Li s 127 -3.277299 7 Li s + 32 2.440855 2 H s 52 -2.336805 4 H s + 73 -2.046524 5 Li s 131 1.830948 7 Li s + 124 -1.606183 7 Li px 95 1.590607 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.548735D-01 - MO Center= -2.8D-01, -1.3D+00, -2.7D-01, r^2= 9.2D+00 + Vector 74 Occ=0.000000D+00 E= 2.566218D-01 + MO Center= -2.7D-01, -1.4D+00, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.449911 6 Li s 14 -2.935486 1 Li s - 116 -1.124346 6 Li dyz 113 -1.106995 6 Li dxy - 25 -1.094330 1 Li dxy 28 -1.080347 1 Li dyz - 27 -1.012389 1 Li dyy 32 -0.936954 2 H s - 53 0.828859 4 H s 52 -0.780327 4 H s + 102 3.381834 6 Li s 14 -2.996681 1 Li s + 25 -1.525020 1 Li dxy 28 -1.488503 1 Li dyz + 113 -1.391416 6 Li dxy 116 -1.367951 6 Li dyz + 33 0.931555 2 H s 52 -0.891861 4 H s + 8 -0.790418 1 Li py 53 0.767903 4 H s - Vector 75 Occ=0.000000D+00 E= 2.646606D-01 - MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.605287D-01 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.987002 2 H s 52 -2.722265 4 H s - 33 2.661632 2 H s 53 -2.557920 4 H s - 95 1.416051 6 Li px 24 1.403195 1 Li dxx - 29 -1.362857 1 Li dzz 124 -1.314409 7 Li px - 97 -1.289867 6 Li pz 68 1.180461 5 Li pz + 52 -2.346410 4 H s 32 2.290973 2 H s + 33 1.952882 2 H s 53 -1.910634 4 H s + 29 -1.366460 1 Li dzz 24 1.359121 1 Li dxx + 68 0.985031 5 Li pz 95 0.977344 6 Li px + 97 -0.941680 6 Li pz 124 -0.912116 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.781193D-01 - MO Center= -1.3D-01, -1.2D+00, -5.6D-02, r^2= 1.9D+01 + Vector 76 Occ=0.000000D+00 E= 2.765393D-01 + MO Center= 3.9D-01, -1.3D+00, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -5.000324 6 Li s 33 4.860939 2 H s - 53 4.875357 4 H s 32 4.792877 2 H s - 52 4.789561 4 H s 102 4.009732 6 Li s - 14 -3.153602 1 Li s 123 -3.124028 7 Li s - 124 -3.118395 7 Li px 95 3.080067 6 Li px + 102 -6.288453 6 Li s 14 5.918698 1 Li s + 94 5.576726 6 Li s 52 -4.218967 4 H s + 53 -4.200957 4 H s 32 -3.988272 2 H s + 33 -3.901652 2 H s 95 -3.891654 6 Li px + 97 -3.866974 6 Li pz 65 2.832308 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.938497D-01 - MO Center= -4.7D-01, -1.7D+00, -5.0D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.931366D-01 + MO Center= -8.5D-03, -1.3D+00, -8.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.155324 4 H s 33 6.835410 2 H s - 52 -5.145029 4 H s 32 5.044599 2 H s - 69 3.620765 5 Li s 127 -3.565819 7 Li s - 131 3.485231 7 Li s 68 3.268080 5 Li pz - 73 -3.259483 5 Li s 124 -3.206261 7 Li px + 14 13.638759 1 Li s 102 -9.719482 6 Li s + 53 6.610590 4 H s 10 -4.752350 1 Li s + 52 4.761606 4 H s 95 -4.310048 6 Li px + 131 -4.082598 7 Li s 6 -3.842363 1 Li s + 7 -3.595676 1 Li px 9 -3.157462 1 Li pz - Vector 78 Occ=0.000000D+00 E= 2.981719D-01 - MO Center= -1.3D-01, -1.1D+00, -1.4D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.951413D-01 + MO Center= -9.0D-01, -1.5D+00, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.707108 1 Li s 102 -10.138336 6 Li s - 10 -5.363906 1 Li s 6 -4.405741 1 Li s - 7 -3.757237 1 Li px 9 -3.771003 1 Li pz - 131 -3.617550 7 Li s 73 -3.581741 5 Li s - 94 3.370525 6 Li s 97 -3.202946 6 Li pz + 14 9.077768 1 Li s 33 8.292702 2 H s + 32 5.976266 2 H s 102 -5.807269 6 Li s + 73 -5.145346 5 Li s 53 -4.514078 4 H s + 97 -4.256421 6 Li pz 52 -3.517133 4 H s + 124 -3.355719 7 Li px 10 -3.332130 1 Li s - Vector 79 Occ=0.000000D+00 E= 3.184266D-01 - MO Center= -7.6D-01, -1.2D+00, -8.0D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.134221D-01 + MO Center= -6.8D-01, -1.1D+00, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.206611 5 Li s 131 -6.122931 7 Li s - 69 -2.775958 5 Li s 17 2.572723 1 Li pz - 127 2.578184 7 Li s 15 -2.511366 1 Li px - 9 -1.797582 1 Li pz 65 -1.750044 5 Li s - 7 1.597669 1 Li px 123 1.571481 7 Li s + 73 6.201662 5 Li s 131 -5.945165 7 Li s + 69 -2.741940 5 Li s 127 2.724481 7 Li s + 15 -2.600163 1 Li px 17 2.607867 1 Li pz + 65 -1.624705 5 Li s 123 1.553840 7 Li s + 33 -1.464000 2 H s 13 -1.452649 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.301050D-01 - MO Center= -5.1D-01, -5.5D-01, -4.3D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.330299D-01 + MO Center= -6.8D-01, -5.1D-01, -5.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.051385 1 Li s 131 -6.955159 7 Li s - 73 -6.366085 5 Li s 10 -2.931696 1 Li s - 123 2.486318 7 Li s 65 2.372698 5 Li s - 26 2.106172 1 Li dxz 102 1.884251 6 Li s - 127 1.740831 7 Li s 69 1.723666 5 Li s + 14 11.423186 1 Li s 131 -6.916953 7 Li s + 73 -6.524848 5 Li s 10 -3.303576 1 Li s + 123 2.752965 7 Li s 65 2.536869 5 Li s + 127 2.015580 7 Li s 26 1.713178 1 Li dxz + 69 1.684748 5 Li s 102 1.588661 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.512985D-01 - MO Center= -1.0D-01, 1.4D+00, -4.5D-02, r^2= 2.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.446280D-01 + MO Center= 1.2D-01, 1.7D+00, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.319520 6 Li s 14 -5.169267 1 Li s - 98 -3.532150 6 Li s 53 3.514335 4 H s - 33 3.447117 2 H s 131 -2.996314 7 Li s - 73 -2.569774 5 Li s 103 -1.966466 6 Li px - 105 -1.903300 6 Li pz 6 1.824067 1 Li s + 102 7.853319 6 Li s 33 3.416194 2 H s + 53 3.238200 4 H s 98 -3.120158 6 Li s + 131 -2.538518 7 Li s 14 -2.390679 1 Li s + 73 -2.345050 5 Li s 95 1.707415 6 Li px + 97 1.605911 6 Li pz 94 -1.577583 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.587626D-01 - MO Center= -3.0D-01, -9.7D-01, -4.5D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.570262D-01 + MO Center= -1.1D-01, -8.9D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.388148 7 Li s 73 12.423952 5 Li s - 53 -5.388870 4 H s 17 5.211744 1 Li pz - 15 -5.103823 1 Li px 33 4.663476 2 H s - 52 -2.709793 4 H s 32 2.642793 2 H s - 88 2.093890 5 Li dzz 123 2.041323 7 Li s + 14 4.811321 1 Li s 73 -3.330584 5 Li s + 10 -3.263172 1 Li s 131 -3.151587 7 Li s + 33 -2.410893 2 H s 53 -2.341684 4 H s + 6 -2.219942 1 Li s 102 2.070154 6 Li s + 69 1.821989 5 Li s 127 1.765890 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.637092D-01 - MO Center= 2.0D-01, -1.2D-01, 9.7D-02, r^2= 1.7D+01 + Vector 83 Occ=0.000000D+00 E= 3.604992D-01 + MO Center= -3.1D-01, -9.7D-01, -2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -6.558355 5 Li s 14 6.030488 1 Li s - 102 5.776110 6 Li s 131 -4.686039 7 Li s - 10 -2.406228 1 Li s 33 -2.068092 2 H s - 6 -1.988412 1 Li s 94 -1.801618 6 Li s - 69 1.669409 5 Li s 127 1.572772 7 Li s + 73 12.430158 5 Li s 131 -12.430338 7 Li s + 33 5.327548 2 H s 53 -5.218584 4 H s + 17 5.039944 1 Li pz 15 -4.938544 1 Li px + 32 2.656702 2 H s 52 -2.610878 4 H s + 123 2.058989 7 Li s 65 -2.024237 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.670911D-01 - MO Center= -7.0D-02, -4.8D-01, -7.4D-01, r^2= 1.8D+01 + Vector 84 Occ=0.000000D+00 E= 3.664168D-01 + MO Center= -5.9D-01, -3.7D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.916633 6 Li s 14 -5.627846 1 Li s - 53 3.134876 4 H s 33 2.932927 2 H s - 98 -1.920789 6 Li s 103 -1.276515 6 Li px - 105 -1.269926 6 Li pz 67 1.025327 5 Li py - 127 -0.917395 7 Li s 117 -0.840103 6 Li dzz + 14 5.626680 1 Li s 102 -4.638220 6 Li s + 33 -2.825513 2 H s 53 -2.721684 4 H s + 98 1.214137 6 Li s 69 1.018851 5 Li s + 112 0.997589 6 Li dxx 125 -0.981680 7 Li py + 117 0.962581 6 Li dzz 103 0.921734 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.707313D-01 - MO Center= -1.0D+00, -1.3D+00, -4.5D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.695525D-01 + MO Center= -5.3D-01, -1.2D+00, -8.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.238731 7 Li py 67 -1.058939 5 Li py - 102 1.023890 6 Li s 121 -0.904543 7 Li py - 73 -0.851572 5 Li s 129 -0.839525 7 Li py - 63 0.758054 5 Li py 71 0.712015 5 Li py - 25 0.560121 1 Li dxy 28 -0.555718 1 Li dyz + 67 1.219351 5 Li py 125 -1.133014 7 Li py + 131 -1.045282 7 Li s 73 0.988532 5 Li s + 63 -0.902894 5 Li py 71 -0.850719 5 Li py + 121 0.829956 7 Li py 129 0.792523 7 Li py + 127 -0.593738 7 Li s 69 0.588364 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.734164D-01 - MO Center= -6.9D-01, -1.2D+00, -5.7D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.737109D-01 + MO Center= -5.1D-01, -9.6D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.926340 1 Li s 10 2.570435 1 Li s - 98 -2.497809 6 Li s 33 2.226588 2 H s - 53 2.234870 4 H s 94 -2.072997 6 Li s - 102 -1.839559 6 Li s 6 1.491272 1 Li s - 127 -1.372950 7 Li s 69 -1.269622 5 Li s + 14 6.156151 1 Li s 73 -2.789830 5 Li s + 131 -2.514829 7 Li s 98 -2.471076 6 Li s + 94 -2.360627 6 Li s 53 1.628823 4 H s + 33 1.547814 2 H s 10 1.452156 1 Li s + 66 -1.011404 5 Li px 126 -0.998476 7 Li pz - Vector 87 Occ=0.000000D+00 E= 3.867104D-01 - MO Center= 1.2D-01, -1.3D+00, -9.7D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.856004D-01 + MO Center= -5.6D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.674492 6 Li s 131 -2.741092 7 Li s - 33 -2.582007 2 H s 73 -2.587395 5 Li s - 94 -2.233462 6 Li s 112 1.679329 6 Li dxx - 115 1.665324 6 Li dyy 117 1.377917 6 Li dzz - 53 -1.337168 4 H s 13 1.195861 1 Li pz + 102 4.988668 6 Li s 131 -2.886894 7 Li s + 73 -2.853660 5 Li s 53 -2.506556 4 H s + 94 -2.337783 6 Li s 33 -2.215064 2 H s + 117 1.913621 6 Li dzz 115 1.889489 6 Li dyy + 112 1.842717 6 Li dxx 7 -1.265503 1 Li px - Vector 88 Occ=0.000000D+00 E= 3.890291D-01 - MO Center= -5.4D-01, -1.1D+00, 5.9D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.873742D-01 + MO Center= 2.9D-01, -1.2D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.717962 4 H s 33 -1.927988 2 H s - 102 -1.528116 6 Li s 11 -1.115814 1 Li px - 117 -0.912249 6 Li dzz 131 0.821260 7 Li s - 7 0.816677 1 Li px 73 0.801547 5 Li s - 126 -0.801407 7 Li pz 31 -0.684183 2 H s + 33 2.822512 2 H s 53 -2.616259 4 H s + 13 -0.893969 1 Li pz 112 -0.729298 6 Li dxx + 88 0.690661 5 Li dzz 11 0.675375 1 Li px + 101 -0.667181 6 Li pz 31 0.656453 2 H s + 51 -0.659503 4 H s 66 -0.630161 5 Li px - Vector 89 Occ=0.000000D+00 E= 3.936089D-01 - MO Center= 4.9D-01, -1.0D+00, 4.9D-01, r^2= 9.1D+00 + Vector 89 Occ=0.000000D+00 E= 3.913818D-01 + MO Center= 6.7D-01, -1.1D+00, 6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.521883 6 Li s 131 -1.647891 7 Li s - 73 -1.488694 5 Li s 53 1.432815 4 H s - 96 -1.169633 6 Li py 98 -1.106932 6 Li s - 100 1.095264 6 Li py 33 1.069277 2 H s - 123 1.069842 7 Li s 92 1.062797 6 Li py + 96 1.454131 6 Li py 102 -1.326919 6 Li s + 92 -1.115847 6 Li py 100 -1.086980 6 Li py + 33 -1.056019 2 H s 14 0.881439 1 Li s + 98 0.807106 6 Li s 65 -0.758184 5 Li s + 123 -0.715358 7 Li s 8 -0.656255 1 Li py - Vector 90 Occ=0.000000D+00 E= 4.128390D-01 - MO Center= -9.7D-01, -1.6D+00, -9.5D-01, r^2= 7.0D+00 + Vector 90 Occ=0.000000D+00 E= 4.125715D-01 + MO Center= -9.1D-01, -1.4D+00, -9.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.585577 1 Li py 12 -1.199506 1 Li py - 4 -1.157583 1 Li py 33 0.987335 2 H s - 53 0.916547 4 H s 98 -0.758276 6 Li s - 16 0.745965 1 Li py 32 0.623173 2 H s - 94 -0.539848 6 Li s 7 -0.487981 1 Li px + 8 1.612451 1 Li py 12 -1.208015 1 Li py + 4 -1.166923 1 Li py 53 0.989650 4 H s + 52 0.804378 4 H s 94 -0.761046 6 Li s + 98 -0.741844 6 Li s 16 0.706978 1 Li py + 33 0.634523 2 H s 14 -0.528922 1 Li s - Vector 91 Occ=0.000000D+00 E= 4.180461D-01 - MO Center= -3.7D-01, -1.2D+00, -3.7D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.146006D-01 + MO Center= -3.8D-01, -1.3D+00, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.958831 4 H s 97 2.808782 6 Li pz - 52 2.563024 4 H s 73 2.556293 5 Li s - 131 -2.471586 7 Li s 32 -2.222931 2 H s - 95 -1.904420 6 Li px 33 -1.863371 2 H s - 126 -1.603765 7 Li pz 66 1.525044 5 Li px + 33 2.917575 2 H s 53 -2.792170 4 H s + 32 2.678470 2 H s 52 -2.654158 4 H s + 97 -2.523398 6 Li pz 95 2.370926 6 Li px + 73 -2.337787 5 Li s 131 2.321884 7 Li s + 66 -1.548069 5 Li px 126 1.534029 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.200399D-01 - MO Center= -8.6D-02, -1.4D+00, 4.8D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.206651D-01 + MO Center= -1.1D-01, -1.5D+00, -6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.827376 2 H s 53 3.344980 4 H s - 95 3.090867 6 Li px 9 2.456718 1 Li pz - 97 2.425980 6 Li pz 26 2.352544 1 Li dxz - 112 -2.292648 6 Li dxx 114 -2.182223 6 Li dxz - 7 2.094618 1 Li px 117 -2.001868 6 Li dzz + 33 3.642892 2 H s 95 3.127533 6 Li px + 53 3.054231 4 H s 97 2.735835 6 Li pz + 26 2.678651 1 Li dxz 114 -2.462613 6 Li dxz + 7 2.332000 1 Li px 9 2.239922 1 Li pz + 112 -2.203174 6 Li dxx 117 -1.998510 6 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.451916D-01 - MO Center= -7.3D-01, -1.3D+00, -6.5D-01, r^2= 1.5D+01 + Vector 93 Occ=0.000000D+00 E= 4.529339D-01 + MO Center= -6.1D-01, -1.3D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.825698 4 H s 33 5.180505 2 H s - 26 -5.090346 1 Li dxz 98 -4.109692 6 Li s - 68 -3.372158 5 Li pz 52 3.352294 4 H s - 124 -3.333298 7 Li px 32 2.890897 2 H s - 88 -2.790089 5 Li dzz 141 -2.771037 7 Li dxx + 33 5.772221 2 H s 53 5.442788 4 H s + 26 -4.730585 1 Li dxz 98 -3.781475 6 Li s + 68 -3.175727 5 Li pz 124 -3.023128 7 Li px + 32 2.954092 2 H s 52 2.777791 4 H s + 88 -2.622157 5 Li dzz 83 -2.489349 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.573475D-01 - MO Center= 7.8D-01, 4.1D+00, 7.9D-01, r^2= 2.4D+00 + Vector 94 Occ=0.000000D+00 E= 4.627129D-01 + MO Center= 6.8D-01, 4.2D+00, 7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.200883 7 Li s 73 2.102260 5 Li s - 17 0.692236 1 Li pz 15 -0.688744 1 Li px - 47 -0.406636 3 H px 49 0.406554 3 H pz - 154 -0.406897 8 H px 156 0.406593 8 H pz - 132 -0.362181 7 Li px 76 0.352284 5 Li pz + 73 2.502729 5 Li s 131 -2.471518 7 Li s + 15 -0.785622 1 Li px 17 0.787539 1 Li pz + 52 -0.494774 4 H s 32 0.461461 2 H s + 76 0.428213 5 Li pz 132 -0.420142 7 Li px + 154 -0.407279 8 H px 47 -0.404982 3 H px - Vector 95 Occ=0.000000D+00 E= 4.696932D-01 - MO Center= -8.3D-01, -1.6D+00, -8.1D-01, r^2= 8.5D+00 + Vector 95 Occ=0.000000D+00 E= 4.692749D-01 + MO Center= -8.0D-01, -1.4D+00, -8.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.186034 2 H s 131 5.013429 7 Li s - 73 -4.846698 5 Li s 52 -4.613309 4 H s - 9 -4.241514 1 Li pz 7 4.158835 1 Li px - 127 -3.215512 7 Li s 69 3.045311 5 Li s - 13 2.934128 1 Li pz 11 -2.877259 1 Li px + 52 -4.831599 4 H s 32 4.645915 2 H s + 73 -4.627047 5 Li s 131 4.593150 7 Li s + 9 -4.055863 1 Li pz 7 4.016179 1 Li px + 17 -2.674190 1 Li pz 15 2.650254 1 Li px + 127 -2.629773 7 Li s 69 2.602077 5 Li s - Vector 96 Occ=0.000000D+00 E= 4.863776D-01 - MO Center= -5.9D-01, -9.0D-01, -6.3D-01, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.814714D-01 + MO Center= -5.5D-01, -8.2D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.861446 1 Li dxx 29 3.866256 1 Li dzz - 32 -3.616462 2 H s 52 -3.613061 4 H s - 98 3.518272 6 Li s 53 -2.680589 4 H s - 9 2.558134 1 Li pz 7 2.506314 1 Li px - 6 -2.463368 1 Li s 33 -2.387395 2 H s + 98 4.155586 6 Li s 29 3.800465 1 Li dzz + 24 3.772327 1 Li dxx 32 -3.716527 2 H s + 33 -3.727408 2 H s 52 -3.604837 4 H s + 53 -3.401798 4 H s 9 3.166264 1 Li pz + 7 3.085634 1 Li px 114 -2.166388 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 4.993655D-01 - MO Center= 5.8D-01, 2.4D+00, 5.8D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.954363D-01 + MO Center= 4.9D-01, 3.1D+00, 5.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.878682 6 Li s 102 -4.343246 6 Li s - 53 -4.173269 4 H s 33 -3.700159 2 H s - 97 -2.656816 6 Li pz 95 -2.432524 6 Li px - 52 -2.129564 4 H s 117 1.953389 6 Li dzz - 112 1.849021 6 Li dxx 32 -1.823803 2 H s + 98 3.289570 6 Li s 33 -2.852289 2 H s + 53 -2.812473 4 H s 102 -2.440973 6 Li s + 24 -1.790346 1 Li dxx 29 -1.784984 1 Li dzz + 95 -1.622048 6 Li px 97 -1.551901 6 Li pz + 7 -1.345512 1 Li px 9 -1.279505 1 Li pz - Vector 98 Occ=0.000000D+00 E= 5.154838D-01 - MO Center= 9.8D-02, -3.6D-01, 5.3D-01, r^2= 1.1D+01 + Vector 98 Occ=0.000000D+00 E= 5.114493D-01 + MO Center= -6.6D-01, -1.2D+00, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 4.067911 4 H s 32 3.687220 2 H s - 112 -3.211911 6 Li dxx 95 2.849979 6 Li px - 117 -2.842547 6 Li dzz 97 2.268344 6 Li pz - 123 -2.092469 7 Li s 6 1.908800 1 Li s - 102 1.732687 6 Li s 26 1.641956 1 Li dxz + 123 3.267516 7 Li s 95 -2.709174 6 Li px + 7 -2.407157 1 Li px 9 2.320651 1 Li pz + 141 -2.235392 7 Li dxx 112 2.190794 6 Li dxx + 146 -2.121662 7 Li dzz 131 1.994864 7 Li s + 124 -1.881639 7 Li px 126 1.883853 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.141256D-01 + MO Center= 6.3D-01, -1.4D+00, -2.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.258567 4 H s 32 3.807139 2 H s + 97 3.743051 6 Li pz 117 -3.681193 6 Li dzz + 65 -2.939363 5 Li s 53 2.923473 4 H s + 112 -2.924618 6 Li dxx 95 2.517710 6 Li px + 33 2.499707 2 H s 6 1.960797 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.337552D-01 + MO Center= 6.8D-01, 4.2D+00, 7.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.033172 6 Li s 14 -5.377816 1 Li s + 149 3.808528 8 H s 42 -3.725334 3 H s + 150 -3.248690 8 H s 43 3.089615 3 H s + 73 -1.327392 5 Li s 103 -1.228444 6 Li px + 105 -1.210794 6 Li pz 131 -1.186236 7 Li s + + Vector 101 Occ=0.000000D+00 E= 5.794618D-01 + MO Center= 2.1D-01, -1.6D+00, -2.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -6.796908 4 H s 32 6.189254 2 H s + 65 2.266065 5 Li s 97 -2.265442 6 Li pz + 95 2.190449 6 Li px 123 -2.061463 7 Li s + 68 2.023376 5 Li pz 124 -1.729214 7 Li px + 51 1.399390 4 H s 112 -1.313326 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 5.925331D-01 + MO Center= -2.0D-01, -1.7D+00, 2.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.062977 2 H s 52 4.696806 4 H s + 94 -4.317428 6 Li s 6 -3.173619 1 Li s + 98 2.306340 6 Li s 102 -2.220724 6 Li s + 24 2.183899 1 Li dxx 29 2.161582 1 Li dzz + 124 -2.096386 7 Li px 95 1.835741 6 Li px + + Vector 103 Occ=0.000000D+00 E= 6.823622D-01 + MO Center= -2.1D-02, -1.3D+00, 7.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.760345 2 H s 52 -2.626315 4 H s + 73 2.081060 5 Li s 131 -2.016921 7 Li s + 123 -1.181692 7 Li s 65 1.140400 5 Li s + 69 -1.129577 5 Li s 127 1.038961 7 Li s + 15 -0.953175 1 Li px 17 0.956580 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.124968D-01 + MO Center= 1.0D-01, -1.3D+00, -4.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.831643 4 H s 94 -2.594174 6 Li s + 32 2.475129 2 H s 14 -1.787077 1 Li s + 68 -1.193024 5 Li pz 65 -1.171786 5 Li s + 97 1.158440 6 Li pz 124 -1.133713 7 Li px + 123 -1.062086 7 Li s 95 1.048264 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.657515D-01 + MO Center= -3.1D-01, -1.5D+00, -4.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.535012 2 H s 52 -3.317464 4 H s + 7 1.916685 1 Li px 9 -1.829251 1 Li pz + 24 1.497680 1 Li dxx 29 -1.348465 1 Li dzz + 95 1.224125 6 Li px 97 -1.037959 6 Li pz + 33 0.982345 2 H s 57 0.891041 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.990517D-01 + MO Center= 1.0D-01, -1.4D+00, 1.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.107782 5 Li s 117 -0.928145 6 Li dzz + 123 -0.920253 7 Li s 112 0.875033 6 Li dxx + 95 -0.841361 6 Li px 37 -0.810143 2 H px + 59 0.764137 4 H pz 97 0.685743 6 Li pz + 127 -0.649257 7 Li s 86 -0.587618 5 Li dyy + + Vector 107 Occ=0.000000D+00 E= 8.180588D-01 + MO Center= -1.6D-01, -1.2D+00, -2.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.215060 1 Li s 32 -2.193283 2 H s + 52 -2.134668 4 H s 53 1.959084 4 H s + 33 1.858217 2 H s 102 1.773759 6 Li s + 98 -1.750478 6 Li s 14 -1.241652 1 Li s + 9 1.226142 1 Li pz 7 1.113832 1 Li px + + Vector 108 Occ=0.000000D+00 E= 8.270926D-01 + MO Center= 6.8D-01, 4.1D+00, 7.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.831944 6 Li s 98 -1.167697 6 Li s + 73 -0.814438 5 Li s 131 -0.788457 7 Li s + 148 -0.744199 8 H s 41 -0.725335 3 H s + 53 0.710483 4 H s 33 0.684917 2 H s + 49 0.649493 3 H pz 47 0.645448 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.493074D-01 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850149 3 H px 154 -0.848504 8 H px + 49 -0.843548 3 H pz 156 0.841952 8 H pz + 73 -0.166121 5 Li s 69 -0.157479 5 Li s + 127 0.155976 7 Li s 131 0.147500 7 Li s + 17 -0.099831 1 Li pz 15 0.098825 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.511827D-01 + MO Center= 7.0D-01, 4.3D+00, 7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.195095 8 H py 48 1.187628 3 H py + 98 -0.743386 6 Li s 10 0.483193 1 Li s + 14 -0.476664 1 Li s 33 0.387477 2 H s + 53 0.356876 4 H s 73 0.222865 5 Li s + 131 0.222041 7 Li s 43 -0.189575 3 H s + + Vector 111 Occ=0.000000D+00 E= 8.698626D-01 + MO Center= -1.2D-01, -1.3D+00, -1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.835220 5 Li s 123 1.579125 7 Li s + 33 -1.444813 2 H s 53 -1.345632 4 H s + 94 -1.166994 6 Li s 127 1.077226 7 Li s + 69 1.055374 5 Li s 115 0.964524 6 Li dyy + 6 -0.723047 1 Li s 83 -0.666761 5 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.071050D+00 + MO Center= -1.5D+00, -1.0D+00, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.155648 7 Li dyz 136 0.787342 7 Li dxy + 78 -0.770804 5 Li dxy 32 -0.760623 2 H s + 33 -0.709783 2 H s 52 0.581615 4 H s + 81 -0.540374 5 Li dyz 145 -0.524587 7 Li dyz + 73 0.416632 5 Li s 142 -0.387261 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.078217D+00 + MO Center= -2.2D+00, -1.0D+00, 8.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.872083 7 Li dyz 6 0.842760 1 Li s + 137 0.759008 7 Li dxz 138 -0.747742 7 Li dyy + 14 -0.730500 1 Li s 73 0.733800 5 Li s + 98 0.582659 6 Li s 140 0.544300 7 Li dzz + 145 -0.451708 7 Li dyz 33 -0.401621 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.078637D+00 + MO Center= 1.4D-01, -1.0D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.228446 5 Li dxy 14 -1.058467 1 Li s + 53 -1.040701 4 H s 139 0.822708 7 Li dyz + 33 -0.797233 2 H s 102 0.708186 6 Li s + 81 0.687492 5 Li dyz 52 -0.671106 4 H s + 84 -0.581130 5 Li dxy 98 0.538668 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.081512D+00 + MO Center= 7.8D-01, -1.0D+00, -2.2D+00, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.039780 7 Li s 79 0.933251 5 Li dxz + 78 0.874212 5 Li dxy 73 -0.776953 5 Li s + 80 -0.697071 5 Li dyy 53 -0.610644 4 H s + 137 -0.565270 7 Li dxz 69 -0.535811 5 Li s + 13 -0.530179 1 Li pz 33 0.519865 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.107274D+00 + MO Center= -1.6D+00, -1.1D+00, 6.0D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.996986 2 H s 136 -0.956030 7 Li dxy + 65 -0.852618 5 Li s 32 0.785163 2 H s + 135 -0.710714 7 Li dxx 123 0.693990 7 Li s + 139 0.641702 7 Li dyz 144 -0.616627 7 Li dyy + 95 0.535753 6 Li px 142 0.534268 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.110344D+00 + MO Center= 4.7D-01, -1.1D+00, -1.6D+00, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.369676 4 H s 81 -1.118929 5 Li dyz + 98 -1.100381 6 Li s 52 0.929213 4 H s + 14 -0.892670 1 Li s 33 0.811292 2 H s + 87 0.701513 5 Li dyz 78 0.684820 5 Li dxy + 82 -0.642103 5 Li dzz 136 -0.632950 7 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.116824D+00 + MO Center= -4.1D-01, -1.2D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.097451 1 Li s 14 -3.602018 1 Li s + 10 2.192317 1 Li s 123 -1.744091 7 Li s + 65 -1.652177 5 Li s 98 -1.285931 6 Li s + 27 -1.250800 1 Li dyy 102 1.207401 6 Li s + 131 1.206958 7 Li s 73 1.199158 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.123740D+00 + MO Center= -1.1D+00, -1.2D+00, 1.1D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.070178 2 H s 123 -3.005809 7 Li s + 94 -2.588424 6 Li s 32 2.144994 2 H s + 98 -1.914792 6 Li s 73 -1.392446 5 Li s + 102 1.398025 6 Li s 95 1.294359 6 Li px + 127 -1.135440 7 Li s 136 -1.025252 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.125705D+00 + MO Center= 9.9D-01, -1.2D+00, -1.2D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.043769 4 H s 65 -3.549309 5 Li s + 52 2.364878 4 H s 94 -1.580398 6 Li s + 69 -1.525221 5 Li s 97 1.443882 6 Li pz + 98 -1.301224 6 Li s 131 -1.259687 7 Li s + 123 1.126237 7 Li s 81 -1.101211 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.143620D+00 + MO Center= 7.7D-01, -1.4D+00, 8.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.417722 6 Li dxy 110 1.239071 6 Li dyz + 102 1.015618 6 Li s 113 -0.892567 6 Li dxy + 14 -0.809062 1 Li s 116 -0.800231 6 Li dyz + 94 -0.650573 6 Li s 32 0.643918 2 H s + 33 0.543014 2 H s 52 0.516874 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.154574D+00 + MO Center= -7.1D-01, -1.1D+00, -7.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.828101 5 Li s 131 -1.827063 7 Li s + 127 1.207653 7 Li s 69 -1.176277 5 Li s + 9 -0.978968 1 Li pz 85 0.981495 5 Li dxz + 143 -0.982948 7 Li dxz 7 0.973822 1 Li px + 65 -0.943094 5 Li s 123 0.918737 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.156543D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.334813 1 Li dxy 22 1.320561 1 Li dyz + 33 -0.849419 2 H s 52 -0.832712 4 H s + 53 -0.804200 4 H s 25 -0.794490 1 Li dxy + 28 -0.756089 1 Li dyz 32 -0.751906 2 H s + 68 0.490424 5 Li pz 65 0.444138 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.159545D+00 + MO Center= 8.2D-01, -1.4D+00, 7.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.742095 4 H s 33 1.624906 2 H s + 110 -1.419981 6 Li dyz 107 1.222968 6 Li dxy + 52 -1.164663 4 H s 32 1.018281 2 H s + 116 0.792960 6 Li dyz 113 -0.663968 6 Li dxy + 69 0.619044 5 Li s 68 0.599043 5 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.164871D+00 + MO Center= 1.9D-01, -1.5D+00, 2.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.631297 1 Li s 94 2.151353 6 Li s + 108 1.552728 6 Li dxz 14 -1.250376 1 Li s + 114 -1.069926 6 Li dxz 112 -0.926151 6 Li dxx + 117 -0.923491 6 Li dzz 10 -0.882797 1 Li s + 21 -0.805130 1 Li dyy 123 0.712227 7 Li s + + Vector 126 Occ=0.000000D+00 E= 1.192855D+00 + MO Center= -2.2D-01, -1.5D+00, -2.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.995722 6 Li s 6 -4.975673 1 Li s + 14 2.624445 1 Li s 102 -1.859709 6 Li s + 27 1.819631 1 Li dyy 115 -1.827447 6 Li dyy + 10 -1.770734 1 Li s 98 1.424553 6 Li s + 117 -1.361006 6 Li dzz 112 -1.344085 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.206293D+00 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.382856 1 Li dxy 22 -1.376124 1 Li dyz + 65 1.304670 5 Li s 73 -1.269979 5 Li s + 131 1.240174 7 Li s 123 -1.205036 7 Li s + 25 -1.048727 1 Li dxy 28 1.048056 1 Li dyz + 53 -0.629354 4 H s 33 0.603187 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.262246D+00 + MO Center= -8.3D-01, -1.5D+00, -8.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.377549 7 Li s 73 1.322471 5 Li s + 32 -1.026126 2 H s 52 1.003649 4 H s + 23 0.905494 1 Li dzz 18 -0.887125 1 Li dxx + 17 0.836125 1 Li pz 15 -0.815800 1 Li px + 33 0.691025 2 H s 53 -0.683200 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.294919D+00 + MO Center= -7.0D-01, -1.5D+00, -7.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.025529 5 Li s 123 4.967491 7 Li s + 14 3.718542 1 Li s 94 -3.486260 6 Li s + 73 -1.752752 5 Li s 131 -1.691221 7 Li s + 26 1.642059 1 Li dxz 115 1.373754 6 Li dyy + 86 -1.364960 5 Li dyy 144 -1.360870 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.339953D+00 + MO Center= 7.1D-01, 4.3D+00, 7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.484218 3 H s 148 -6.481892 8 H s + 49 2.858798 3 H pz 156 2.860574 8 H pz + 47 2.836440 3 H px 154 2.838307 8 H px + 102 -1.513571 6 Li s 14 1.196768 1 Li s + 149 -1.057759 8 H s 42 1.050496 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.374720D+00 + MO Center= -3.8D-01, -1.4D+00, -3.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.109410 7 Li s 65 4.763397 5 Li s + 146 -2.005930 7 Li dzz 144 -1.913369 7 Li dyy + 83 -1.886555 5 Li dxx 98 -1.834328 6 Li s + 86 -1.799242 5 Li dyy 141 -1.787399 7 Li dxx + 88 -1.665253 5 Li dzz 6 1.580743 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.412286D+00 + MO Center= -1.6D-01, -1.2D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.695212 5 Li s 123 -11.247134 7 Li s + 83 -4.135984 5 Li dxx 88 -4.105139 5 Li dzz + 146 3.977582 7 Li dzz 86 -3.933072 5 Li dyy + 141 3.936945 7 Li dxx 144 3.773366 7 Li dyy + 82 -2.268940 5 Li dzz 135 2.171688 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.457523D+00 + MO Center= -6.8D-01, -1.1D+00, -5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.969728 7 Li s 65 13.384385 5 Li s + 141 -5.229453 7 Li dxx 88 -5.036453 5 Li dzz + 146 -4.694996 7 Li dzz 144 -4.637460 7 Li dyy + 6 4.489678 1 Li s 83 -4.498501 5 Li dxx + 86 -4.454743 5 Li dyy 33 2.946349 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.483303D+00 + MO Center= -2.1D-01, -1.2D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.418037 5 Li s 123 -11.229045 7 Li s + 88 -4.060313 5 Li dzz 141 3.963476 7 Li dxx + 83 -3.740672 5 Li dxx 146 3.681019 7 Li dzz + 86 -3.624163 5 Li dyy 144 3.555732 7 Li dyy + 80 -2.075330 5 Li dyy 77 -2.037584 5 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.520315D+00 + MO Center= 4.2D-01, -1.5D+00, 3.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.150672 6 Li s 6 11.252003 1 Li s + 112 -6.863799 6 Li dxx 117 -6.829994 6 Li dzz + 115 -6.289163 6 Li dyy 29 -3.916621 1 Li dzz + 24 -3.882526 1 Li dxx 27 -3.658030 1 Li dyy + 109 -3.542299 6 Li dyy 65 -3.483578 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.578857D+00 + MO Center= -4.9D-01, -1.6D+00, -4.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.536051 1 Li s 94 -10.991918 6 Li s + 24 -7.410769 1 Li dxx 29 -7.404338 1 Li dzz + 27 -6.398820 1 Li dyy 112 4.554906 6 Li dxx + 117 4.524532 6 Li dzz 115 3.792079 6 Li dyy + 21 -3.746939 1 Li dyy 2 -3.546561 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.242252D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.549197 6 Li s 41 -1.449537 3 H s + 148 -1.393101 8 H s 14 -1.132471 1 Li s + 40 1.129655 3 H s 147 1.114651 8 H s + 42 1.021944 3 H s 149 1.012072 8 H s + 98 -0.709443 6 Li s 33 0.585371 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.367236D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.717465 8 H s 41 3.692318 3 H s + 102 3.248046 6 Li s 14 -2.116947 1 Li s + 149 2.012863 8 H s 42 -1.981856 3 H s + 150 -1.459525 8 H s 43 1.404282 3 H s + 147 1.108189 8 H s 40 -1.090306 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.390893D+00 + MO Center= 1.3D-01, -1.5D+00, -7.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.193518 4 H s 32 3.961899 2 H s + 51 -2.194025 4 H s 31 -2.045860 2 H s + 50 1.221959 4 H s 30 1.137379 2 H s + 68 -1.116393 5 Li pz 124 -1.041926 7 Li px + 95 0.900294 6 Li px 97 0.896454 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.416313D+00 + MO Center= -1.8D-02, -1.5D+00, 1.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.318923 2 H s 52 -3.965269 4 H s + 31 -2.172520 2 H s 51 2.015055 4 H s + 95 1.226997 6 Li px 30 1.217325 2 H s + 50 -1.132284 4 H s 97 -1.119777 6 Li pz + 124 -1.025335 7 Li px 68 0.949843 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.231309D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.674952 6 Li s 41 -0.552865 3 H s + 148 -0.547481 8 H s 46 -0.524413 3 H pz + 153 0.524805 8 H pz 44 -0.520279 3 H px + 151 0.520746 8 H px 49 0.389509 3 H pz + 156 -0.390827 8 H pz 47 0.386459 3 H px + + Vector 142 Occ=0.000000D+00 E= 3.541720D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.992263 5 Li s 131 -0.988785 7 Li s + 44 0.592805 3 H px 151 0.592498 8 H px + 46 -0.588326 3 H pz 153 -0.587968 8 H pz + 17 0.360660 1 Li pz 15 -0.358782 1 Li px + 47 -0.285228 3 H px 49 0.283129 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560493D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.137758 6 Li s 45 -0.839618 3 H py + 152 -0.834358 8 H py 33 -0.823042 2 H s + 53 -0.806667 4 H s 48 0.412599 3 H py + 155 0.409369 8 H py 94 0.304801 6 Li s + 99 -0.301068 6 Li px 101 -0.293729 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.702085D+00 + MO Center= 1.9D-02, -1.4D+00, 3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.885927 2 H py 55 -0.868430 4 H py + 52 0.617625 4 H s 32 -0.586965 2 H s + 38 -0.562645 2 H py 58 0.552824 4 H py + 131 0.351319 7 Li s 73 -0.339073 5 Li s + 33 -0.321951 2 H s 53 0.319977 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.729241D+00 + MO Center= 6.6D-02, -1.4D+00, -7.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.893045 4 H py 35 0.875607 2 H py + 52 -0.752081 4 H s 32 -0.719521 2 H s + 58 -0.587200 4 H py 38 -0.574497 2 H py + 53 -0.569910 4 H s 33 -0.566813 2 H s + 14 0.483272 1 Li s 68 0.375168 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.817602D+00 + MO Center= 1.7D-01, -1.5D+00, -2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.476243 1 Li s 54 -0.901543 4 H px + 36 -0.757047 2 H pz 57 0.676590 4 H px + 7 0.638460 1 Li px 10 -0.622244 1 Li s + 52 -0.588680 4 H s 39 0.567926 2 H pz + 9 0.526540 1 Li pz 102 0.482035 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.836395D+00 + MO Center= -1.3D-01, -1.5D+00, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.958503 2 H pz 32 0.911970 2 H s + 54 -0.828886 4 H px 52 -0.822488 4 H s + 39 -0.735449 2 H pz 9 -0.730040 1 Li pz + 131 0.651047 7 Li s 57 0.636190 4 H px + 73 -0.633758 5 Li s 7 0.626711 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.843369D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.644585 3 H px 151 -0.644617 8 H px + 46 -0.639637 3 H pz 153 0.639647 8 H pz + 47 -0.468169 3 H px 154 0.467879 8 H px + 49 0.464582 3 H pz 156 -0.464264 8 H pz + 73 0.080837 5 Li s 131 -0.073518 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.844495D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -0.910654 8 H py 45 0.905708 3 H py + 48 -0.659239 3 H py 155 0.661983 8 H py + 98 0.185249 6 Li s 10 -0.181123 1 Li s + 14 0.102300 1 Li s 73 -0.091305 5 Li s + 131 -0.091372 7 Li s 102 0.085271 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.978165D+00 + MO Center= -7.4D-02, -1.5D+00, 7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.216253 7 Li s 65 -1.048121 5 Li s + 34 -0.936384 2 H px 56 0.881597 4 H pz + 37 0.840987 2 H px 59 -0.792574 4 H pz + 73 0.367773 5 Li s 131 -0.351863 7 Li s + 144 -0.353587 7 Li dyy 86 0.305944 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.986389D+00 + MO Center= 1.5D-01, -1.5D+00, -6.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.618279 6 Li s 65 -1.223344 5 Li s + 123 -1.218828 7 Li s 56 0.847749 4 H pz + 34 0.778025 2 H px 59 -0.765988 4 H pz + 115 -0.743049 6 Li dyy 37 -0.697598 2 H px + 112 -0.574622 6 Li dxx 117 -0.565340 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.298982D+00 + MO Center= -1.7D-01, -1.2D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.044419 5 Li s 94 2.910689 6 Li s + 123 2.878709 7 Li s 6 -1.290821 1 Li s + 60 -0.950729 5 Li s 118 -0.893045 7 Li s + 89 -0.848954 6 Li s 86 -0.761106 5 Li dyy + 83 -0.733326 5 Li dxx 61 0.726950 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.317726D+00 + MO Center= -7.6D-01, -1.1D+00, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.288233 7 Li s 65 3.162927 5 Li s + 118 1.156582 7 Li s 60 -1.120813 5 Li s + 73 1.055632 5 Li s 131 -1.051208 7 Li s + 119 -0.922871 7 Li s 61 0.896888 5 Li s + 144 0.840166 7 Li dyy 146 0.834884 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.356401D+00 + MO Center= -6.9D-01, -1.4D+00, -7.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.284195 1 Li s 65 1.338694 5 Li s + 123 1.292585 7 Li s 1 -1.268206 1 Li s + 2 1.056200 1 Li s 102 -0.984225 6 Li s + 94 -0.941963 6 Li s 27 -0.826495 1 Li dyy + 29 -0.769340 1 Li dzz 24 -0.765437 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.417282D+00 + MO Center= 1.7D-01, -1.5D+00, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.837605 6 Li s 6 2.704271 1 Li s + 89 -1.208477 6 Li s 90 1.057418 6 Li s + 1 -0.877041 1 Li s 106 -0.746330 6 Li dxx + 111 -0.741437 6 Li dzz 27 -0.715983 1 Li dyy + 24 -0.703242 1 Li dxx 29 -0.701320 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.037873D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631467 3 H s 148 -1.630370 8 H s + 102 -1.017497 6 Li s 49 0.942313 3 H pz + 156 0.942081 8 H pz 47 0.934962 3 H px + 154 0.934729 8 H px 46 -0.828639 3 H pz + 153 -0.828359 8 H pz 44 -0.822185 3 H px alpha - beta orbital overlaps @@ -199729,98 +309349,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.887 0.730 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.764 0.908 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 19 18 21 - overlap 0.883 0.684 0.864 0.952 0.886 0.869 0.880 0.570 0.678 0.757 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 0.907 0.739 0.882 0.964 0.968 0.934 0.890 0.727 0.472 0.776 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 20 22 26 28 25 28 30 29 - overlap 0.680 0.699 0.590 0.730 0.701 0.655 0.768 0.642 0.917 0.782 + beta 20 25 23 22 26 28 24 28 30 29 + overlap 0.803 0.728 0.480 0.604 0.731 0.682 0.875 0.612 0.851 0.675 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 35 32 34 38 37 36 39 40 - overlap 0.518 0.735 0.767 0.745 0.726 0.568 0.763 0.896 0.897 0.976 + beta 32 31 37 33 38 34 36 38 39 40 + overlap 0.600 0.696 0.652 0.793 0.645 0.803 0.790 0.635 0.930 0.980 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 46 44 48 47 49 50 - overlap 0.914 0.855 0.643 0.679 0.900 0.950 0.722 0.914 0.771 0.741 + beta 41 42 43 44 46 45 48 47 49 50 + overlap 0.913 0.741 0.741 0.723 0.884 0.884 0.700 0.951 0.683 0.976 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 56 55 57 58 59 61 - overlap 0.676 0.868 0.951 0.855 0.951 0.842 0.968 0.991 0.943 0.868 + beta 51 53 52 54 56 55 59 57 58 60 + overlap 0.908 0.909 0.883 0.825 0.950 0.871 0.939 0.944 0.946 0.958 alpha 61 62 63 64 65 66 67 68 69 70 - beta 60 62 63 64 65 66 67 68 69 70 - overlap 0.884 0.973 0.941 0.962 0.946 0.969 0.989 0.992 0.965 0.940 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.957 0.967 0.958 0.968 0.973 0.981 0.987 0.993 0.982 0.953 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 74 76 78 77 79 80 - overlap 0.976 0.963 0.986 0.683 0.682 0.963 0.978 0.970 0.977 0.874 + beta 71 72 73 75 74 76 77 78 79 80 + overlap 0.965 0.937 0.986 0.935 0.975 0.981 0.857 0.795 0.915 0.784 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 83 86 82 84 87 88 85 89 92 - overlap 0.837 0.916 0.795 0.918 0.557 0.836 0.908 0.899 0.742 0.820 + beta 81 82 86 83 87 88 84 89 85 92 + overlap 0.768 0.751 0.762 0.953 0.709 0.831 0.598 0.686 0.832 0.757 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 90 93 94 95 96 97 98 99 100 - overlap 0.934 0.845 0.831 0.986 0.997 0.987 0.979 0.950 0.974 0.977 + overlap 0.920 0.854 0.699 0.767 0.996 0.991 0.997 0.770 0.769 0.997 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 108 107 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.858 0.856 1.000 1.000 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.999 0.998 0.999 1.000 0.998 0.997 0.976 0.978 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 114 115 113 121 118 119 117 120 - overlap 0.996 0.975 0.853 0.725 0.589 0.627 0.524 0.643 0.527 0.561 + beta 111 112 114 115 113 121 119 118 116 124 + overlap 0.997 0.927 0.840 0.741 0.693 0.808 0.674 0.796 0.656 0.662 alpha 121 122 123 124 125 126 127 128 129 130 - beta 125 124 118 123 122 126 127 128 129 130 - overlap 0.606 0.616 0.494 0.834 0.807 0.814 0.966 0.970 0.980 0.999 + beta 125 124 117 122 123 126 127 128 129 130 + overlap 0.706 0.571 0.539 0.822 0.899 0.826 0.952 0.956 0.981 0.998 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.994 0.981 0.949 0.958 0.923 0.984 1.000 1.000 1.000 1.000 + overlap 0.993 0.984 0.941 0.982 0.934 0.987 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 148 149 147 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.998 0.998 1.000 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 1.000 0.993 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.998 1.000 0.998 0.998 1.000 + overlap 0.994 0.997 1.000 0.997 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7551 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.57860253 y = -1.75071936 z = -0.58281375 + x = -0.52723371 y = -1.76815179 z = -0.52103441 moments of inertia (a.u.) ------------------ - 571.177963678809 -61.904664206179 199.191729862955 - -61.904664206179 707.466068653600 -60.367309182556 - 199.191729862955 -60.367309182556 563.995979073601 + 587.831970274603 -38.015754816893 209.116359402312 + -38.015754816893 722.499727581475 -37.589702067024 + 209.116359402312 -37.589702067024 581.327426232769 Multipole analysis of the density --------------------------------- @@ -199829,18 +309449,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.290243 4.829573 1.611312 -6.150643 - 1 0 1 0 -1.883385 9.322551 6.606708 -17.812644 - 1 0 0 1 0.208087 4.765799 1.632633 -6.190344 + 1 1 0 0 0.419131 4.589166 1.431790 -5.601824 + 1 0 1 0 -2.218813 8.924696 6.855382 -17.998890 + 1 0 0 1 0.352593 4.422380 1.460514 -5.530301 - 2 2 0 0 3.562129 -92.187267 -66.406142 162.155538 - 2 1 1 0 0.673186 -31.122793 -22.288061 54.084039 - 2 1 0 1 -17.621576 32.226630 32.707851 -82.556057 - 2 0 2 0 -11.827299 -119.661202 -106.187744 214.021647 - 2 0 1 1 0.803606 -30.724127 -22.136648 53.664382 - 2 0 0 2 4.444454 -93.320952 -67.833351 165.598757 + 2 2 0 0 3.552960 -93.713649 -67.044937 164.311546 + 2 1 1 0 -0.358484 -24.303352 -17.617749 41.562617 + 2 1 0 1 -17.184745 36.239063 34.785313 -88.209120 + 2 0 2 0 -10.941157 -123.221602 -112.738744 225.019189 + 2 0 1 1 -0.394446 -24.210747 -18.012665 41.828966 + 2 0 0 2 4.588700 -94.392073 -68.392222 167.372994 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 24.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -199856,29 +309536,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.083909 -3.321231 -2.044399 -0.000407 0.000304 -0.000150 - 2 h -2.009642 -2.579762 2.173681 0.000554 -0.000630 0.000117 - 3 h 0.951716 7.885786 0.975701 -0.002146 -0.000544 -0.002152 - 4 h 2.138338 -2.526802 -2.064556 0.000093 -0.000501 0.000894 - 5 li 2.899658 -2.202388 -5.850232 -0.000179 0.000165 -0.000244 - 6 li 1.853672 -1.826539 1.822210 -0.000286 0.000513 -0.000212 - 7 li -5.768125 -2.227200 2.949887 0.000248 0.000188 -0.000384 - 8 h 2.065056 8.140202 2.092434 0.002123 0.000504 0.002130 + 1 li -2.067101 -3.057494 -2.048696 0.000518 -0.000166 0.000437 + 2 h -2.008943 -2.761506 2.162702 0.000859 -0.000271 -0.000391 + 3 h 0.797492 8.260334 0.835607 -0.000451 -0.000036 -0.000454 + 4 h 2.167861 -2.772834 -2.112620 0.000135 -0.000242 -0.000356 + 5 li 3.057056 -1.953718 -5.789416 0.000064 0.000289 -0.000078 + 6 li 1.935530 -2.682139 1.896162 -0.000631 0.000014 -0.000056 + 7 li -5.749779 -1.977128 3.149437 -0.000916 0.000416 0.000471 + 8 h 1.914648 8.286554 1.961550 0.000422 -0.000005 0.000427 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.27 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.28 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -29.70865288 -3.8D-04 0.00215 0.00095 0.19125 0.50173 2993.3 +@ 45 -29.70860977 -1.2D-04 0.00092 0.00042 0.06497 0.16237 213.8 - Restricting large step in mode 1 eval= 2.2D-04 step=-4.4D-01 new=-3.0D-01 + Restricting large step in mode 1 eval= 2.7D-04 step=-6.6D-01 new=-3.0D-01 NWChem DFT Module ----------------- @@ -199911,9 +309591,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -199937,7 +309617,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -199949,1960 +309629,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2928.4 - Time prior to 1st pass: 2928.4 + Time after variat. SCF: 214.0 + Time prior to 1st pass: 214.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7086565068 -4.54D+01 3.16D-04 7.72D-05 2932.0 - 2.59D-04 7.15D-05 - d= 0,ls=0.0,diis 2 -29.7087409261 -8.44D-05 3.25D-04 1.79D-05 2935.5 - 7.69D-05 1.24D-05 - d= 0,ls=0.0,diis 3 -29.7086647183 7.62D-05 3.88D-04 3.57D-05 2939.1 - 3.53D-05 1.34D-05 - d= 0,ls=0.0,diis 4 -29.7087071058 -4.24D-05 1.88D-04 2.23D-05 2942.6 - 2.42D-05 8.23D-06 - d= 0,ls=0.0,diis 5 -29.7087731269 -6.60D-05 3.20D-05 3.44D-07 2946.1 - 5.98D-06 1.65D-07 - d= 0,ls=0.0,diis 6 -29.7087737020 -5.75D-07 2.77D-05 9.47D-08 2949.6 - 3.31D-06 4.32D-08 - d= 0,ls=0.0,diis 7 -29.7087739227 -2.21D-07 1.31D-05 6.72D-09 2953.0 - 2.88D-06 2.87D-09 - d= 0,ls=0.0,diis 8 -29.7087739369 -1.43D-08 3.71D-06 6.58D-10 2956.5 - 1.37D-06 3.22D-10 + d= 0,ls=0.0,diis 1 -29.7085991727 -4.53D+01 4.88D-04 1.35D-04 214.2 + 3.64D-04 1.30D-04 + d= 0,ls=0.0,diis 2 -29.7087263120 -1.27D-04 6.60D-04 2.37D-05 214.4 + 7.78D-05 1.17D-05 + d= 0,ls=0.0,diis 3 -29.7083259730 4.00D-04 6.02D-04 1.42D-04 214.6 + 4.81D-05 4.71D-05 + d= 0,ls=0.0,diis 4 -29.7087319224 -4.06D-04 1.37D-04 1.64D-05 214.8 + 2.32D-05 6.69D-06 + d= 0,ls=0.0,diis 5 -29.7087764672 -4.45D-05 4.70D-05 5.50D-07 215.1 + 6.80D-06 2.21D-07 + d= 0,ls=0.0,diis 6 -29.7087774310 -9.64D-07 2.41D-05 1.08D-07 215.3 + 3.55D-06 5.20D-08 + d= 0,ls=0.0,diis 7 -29.7087776590 -2.28D-07 1.72D-05 1.11D-08 215.5 + 2.06D-06 3.75D-09 + d= 0,ls=0.0,diis 8 -29.7087776818 -2.28D-08 1.73D-06 1.33D-09 215.7 + 5.33D-07 7.66D-10 - Total DFT energy = -29.708773936940 - One electron energy = -70.119034727427 - Coulomb energy = 30.583153353328 - Exchange-Corr. energy = -5.829289271255 - Nuclear repulsion energy = 15.656396708413 + Total DFT energy = -29.708777681804 + One electron energy = -69.999090033364 + Coulomb energy = 30.526201141162 + Exchange-Corr. energy = -5.829690520343 + Nuclear repulsion energy = 15.593801730741 - Numeric. integr. density = 14.999999758791 + Numeric. integr. density = 15.000000506848 - Total iterative time = 28.1s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783105D+00 - MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782698D+00 + MO Center= -3.0D+00, -1.2D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587411 5 Li s 61 0.435267 5 Li s + 118 0.587429 7 Li s 119 0.435231 7 Li s + 123 0.089004 7 Li s 131 -0.063418 7 Li s + 141 -0.041993 7 Li dxx 33 0.040337 2 H s + 146 -0.038373 7 Li dzz 144 -0.036238 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781724D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782121D+00 + MO Center= 1.6D+00, -1.1D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587414 7 Li s 119 0.435492 7 Li s + 60 0.587426 5 Li s 61 0.435293 5 Li s + 65 0.088738 5 Li s 73 -0.062773 5 Li s + 88 -0.042028 5 Li dzz 53 0.039100 4 H s + 83 -0.038187 5 Li dxx 86 -0.036072 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770203D+00 - MO Center= 9.7D-01, -9.4D-01, 9.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770393D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587407 6 Li s 90 0.434771 6 Li s + 89 0.587422 6 Li s 90 0.434572 6 Li s + 94 0.076295 6 Li s 112 -0.043575 6 Li dxx + 117 -0.043483 6 Li dzz 33 0.036323 2 H s + 115 -0.036266 6 Li dyy 53 0.035212 4 H s + 102 -0.031619 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752450D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.753037D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588249 1 Li s 2 0.430120 1 Li s + 1 0.588245 1 Li s 2 0.430060 1 Li s + 6 0.117088 1 Li s 24 -0.052842 1 Li dxx + 29 -0.052983 1 Li dzz 27 -0.044889 1 Li dyy + 14 -0.038511 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.436618D-01 - MO Center= 8.2D-01, 4.3D+00, 8.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.390039D-01 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246375 3 H s 148 0.246907 8 H s - 42 0.197334 3 H s 102 0.195113 6 Li s - 40 0.182198 3 H s 147 0.181742 8 H s - 149 0.182429 8 H s + 41 0.246928 3 H s 148 0.247236 8 H s + 42 0.191568 3 H s 149 0.184426 8 H s + 40 0.182231 3 H s 147 0.182044 8 H s + 102 0.093266 6 Li s 98 0.046416 6 Li s + 73 -0.044163 5 Li s 131 -0.042650 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.909181D-01 - MO Center= -3.0D-02, -1.3D+00, -8.1D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.913020D-01 + MO Center= -9.1D-02, -1.4D+00, 2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.297723 4 H s 32 0.294152 2 H s - 94 0.231907 6 Li s 6 0.193978 1 Li s - 51 0.168584 4 H s 31 0.165462 2 H s + 32 0.310411 2 H s 52 0.291141 4 H s + 94 0.231853 6 Li s 6 0.194072 1 Li s + 31 0.172195 2 H s 51 0.161376 4 H s + 30 0.117363 2 H s 50 0.110229 4 H s + 102 -0.106208 6 Li s 123 0.101804 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.637078D-01 - MO Center= -7.5D-02, -1.3D+00, -5.1D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.645946D-01 + MO Center= 2.5D-02, -1.4D+00, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.328332 2 H s 52 -0.321830 4 H s - 31 0.187860 2 H s 51 -0.184733 4 H s + 52 -0.337232 4 H s 32 0.320746 2 H s + 51 -0.190537 4 H s 31 0.181598 2 H s + 65 -0.146960 5 Li s 123 0.141303 7 Li s + 50 -0.125408 4 H s 73 0.124191 5 Li s + 131 -0.124551 7 Li s 30 0.119226 2 H s - Vector 8 Occ=1.000000D+00 E=-1.623596D-01 - MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.618615D-01 + MO Center= -1.6D+00, -1.2D+00, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.289642 6 Li s 10 0.278447 1 Li s - 6 0.230639 1 Li s 123 0.223016 7 Li s - 65 0.220535 5 Li s 69 0.205311 5 Li s - 127 0.202605 7 Li s 98 -0.185395 6 Li s + 102 -0.274024 6 Li s 10 0.270746 1 Li s + 6 0.227772 1 Li s 123 0.226504 7 Li s + 65 0.224078 5 Li s 127 0.210214 7 Li s + 69 0.204591 5 Li s 98 -0.180079 6 Li s + 7 -0.152639 1 Li px 9 -0.150575 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.473468D-01 - MO Center= -1.2D+00, -1.4D+00, -1.6D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.473124D-01 + MO Center= -1.4D+00, -1.1D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.337679 5 Li s 65 0.324922 5 Li s - 131 -0.321118 7 Li s 123 -0.298160 7 Li s - 69 0.265200 5 Li s 127 -0.229938 7 Li s - 68 -0.182209 5 Li pz 124 0.171892 7 Li px - 53 -0.155412 4 H s + 131 0.347879 7 Li s 73 -0.335677 5 Li s + 123 0.322539 7 Li s 65 -0.309290 5 Li s + 127 0.259169 7 Li s 69 -0.242586 5 Li s + 124 -0.179728 7 Li px 68 0.172743 5 Li pz + 33 -0.165436 2 H s 53 0.157749 4 H s - Vector 10 Occ=0.000000D+00 E=-1.318407D-01 - MO Center= 1.3D-01, -9.1D-01, 1.9D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.323312D-01 + MO Center= 2.6D-01, -1.1D+00, 2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.114964 1 Li s 102 -0.546524 6 Li s - 127 -0.388982 7 Li s 131 -0.381531 7 Li s - 69 -0.371997 5 Li s 73 -0.373782 5 Li s - 98 -0.358714 6 Li s 10 0.326853 1 Li s - 6 0.265396 1 Li s 94 -0.235506 6 Li s + 14 1.070384 1 Li s 102 -0.585534 6 Li s + 98 -0.446676 6 Li s 69 -0.382135 5 Li s + 10 0.378339 1 Li s 127 -0.376827 7 Li s + 73 -0.337801 5 Li s 131 -0.334702 7 Li s + 6 0.259221 1 Li s 94 -0.211205 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.203794D-01 - MO Center= -2.7D-01, -2.0D+00, -3.7D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.206388D-01 + MO Center= -3.1D-01, -2.2D+00, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.578558 6 Li s 102 0.466145 6 Li s - 73 -0.289746 5 Li s 131 -0.258941 7 Li s - 100 -0.226921 6 Li py 14 0.202664 1 Li s - 53 -0.189057 4 H s 33 -0.187232 2 H s - 8 -0.172014 1 Li py 71 -0.168396 5 Li py + 98 0.510585 6 Li s 102 0.451315 6 Li s + 73 -0.290686 5 Li s 131 -0.260141 7 Li s + 100 -0.231730 6 Li py 14 0.227722 1 Li s + 53 -0.181927 4 H s 33 -0.179268 2 H s + 129 -0.159476 7 Li py 71 -0.154239 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.167430D-01 - MO Center= 5.1D-01, -7.5D-01, 6.1D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.172157D-01 + MO Center= 6.0D-01, -9.3D-01, 5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.409428 6 Li s 131 -0.704101 7 Li s - 73 -0.538588 5 Li s 10 0.322646 1 Li s - 94 0.301901 6 Li s 99 0.285324 6 Li px - 98 0.257351 6 Li s 101 0.254561 6 Li pz - 53 -0.201203 4 H s 103 -0.183410 6 Li px + 102 1.468468 6 Li s 73 -0.691187 5 Li s + 131 -0.565881 7 Li s 98 0.378175 6 Li s + 33 -0.264062 2 H s 94 0.255383 6 Li s + 101 0.246012 6 Li pz 10 0.230068 1 Li s + 99 0.215120 6 Li px 53 -0.205709 4 H s - Vector 13 Occ=0.000000D+00 E=-1.138903D-01 - MO Center= 1.3D-01, -8.8D-01, 1.2D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.138997D-01 + MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.746446 5 Li s 131 -1.753493 7 Li s - 17 0.727270 1 Li pz 15 -0.708567 1 Li px - 33 0.413207 2 H s 53 -0.395514 4 H s - 70 0.340674 5 Li px 130 -0.330867 7 Li pz - 101 -0.319117 6 Li pz 99 0.287768 6 Li px + 131 -1.789415 7 Li s 73 1.720972 5 Li s + 15 -0.714390 1 Li px 17 0.716643 1 Li pz + 53 -0.428560 4 H s 33 0.395279 2 H s + 130 -0.341151 7 Li pz 70 0.335025 5 Li px + 99 0.317982 6 Li px 101 -0.296932 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.796244D-02 - MO Center= -7.7D-01, -1.6D+00, -7.5D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.803746D-02 + MO Center= -7.3D-01, -1.5D+00, -7.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.521110 7 Li s 73 -0.466859 5 Li s - 71 -0.408000 5 Li py 129 0.402775 7 Li py - 17 -0.283160 1 Li pz 15 0.271189 1 Li px - 67 -0.197930 5 Li py 125 0.197517 7 Li py - 75 -0.179655 5 Li py 133 0.174785 7 Li py + 73 0.616043 5 Li s 131 -0.609273 7 Li s + 71 0.416305 5 Li py 129 -0.416219 7 Li py + 15 -0.307749 1 Li px 17 0.307825 1 Li pz + 67 0.198262 5 Li py 125 -0.197991 7 Li py + 133 -0.188565 7 Li py 75 0.183825 5 Li py - Vector 15 Occ=0.000000D+00 E=-8.565597D-02 - MO Center= 7.9D-01, -9.6D-01, 7.8D-01, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-8.726065D-02 + MO Center= 7.6D-01, -9.9D-01, 7.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.131647 1 Li s 102 -1.887895 6 Li s - 100 -0.927034 6 Li py 43 0.689447 3 H s - 98 0.662579 6 Li s 53 -0.659163 4 H s - 33 -0.651834 2 H s 150 -0.617529 8 H s - 104 -0.561877 6 Li py 16 0.516749 1 Li py + 14 3.021267 1 Li s 102 -2.222717 6 Li s + 100 -0.823702 6 Li py 104 -0.657300 6 Li py + 43 0.530336 3 H s 98 0.531337 6 Li s + 150 -0.512380 8 H s 15 0.484381 1 Li px + 17 0.443678 1 Li pz 73 -0.424393 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.426217D-02 - MO Center= 2.0D-01, -4.7D-01, 5.8D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.354490D-02 + MO Center= 2.6D-01, -1.1D+00, 2.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.722004 1 Li s 73 -1.303814 5 Li s - 131 -1.297325 7 Li s 53 0.520766 4 H s - 72 -0.488520 5 Li pz 98 0.465409 6 Li s - 128 -0.459832 7 Li px 33 0.440496 2 H s - 76 -0.440643 5 Li pz 132 -0.420871 7 Li px + 131 1.205350 7 Li s 73 1.164162 5 Li s + 102 -0.771548 6 Li s 14 -0.755660 1 Li s + 33 -0.759231 2 H s 53 -0.724195 4 H s + 128 0.496860 7 Li px 72 0.479649 5 Li pz + 132 0.428995 7 Li px 76 0.415901 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.830120D-02 - MO Center= 6.8D-01, -8.3D-01, 8.4D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.802076D-02 + MO Center= 8.2D-01, -1.2D+00, 7.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.866700 7 Li s 73 -1.820548 5 Li s - 33 1.701972 2 H s 53 -1.640005 4 H s - 15 0.906809 1 Li px 17 -0.823022 1 Li pz - 99 0.723126 6 Li px 101 -0.723983 6 Li pz - 103 0.640478 6 Li px 105 -0.608537 6 Li pz + 33 1.745950 2 H s 53 -1.743238 4 H s + 73 -1.675445 5 Li s 131 1.560452 7 Li s + 15 0.830032 1 Li px 17 -0.814345 1 Li pz + 101 -0.746080 6 Li pz 99 0.718864 6 Li px + 105 -0.568838 6 Li pz 103 0.543387 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.657525D-02 - MO Center= -1.2D+00, -5.5D-01, -1.4D+00, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.643791D-02 + MO Center= -1.3D+00, -3.0D-01, -1.3D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.772165 1 Li s 102 -2.915330 6 Li s - 17 0.998192 1 Li pz 15 0.858091 1 Li px - 69 -0.772706 5 Li s 53 0.689357 4 H s - 127 -0.679782 7 Li s 104 0.621209 6 Li py - 10 -0.604548 1 Li s 131 -0.533965 7 Li s + 14 5.251428 1 Li s 102 -2.725131 6 Li s + 15 0.977169 1 Li px 17 0.968612 1 Li pz + 10 -0.802984 1 Li s 127 -0.787831 7 Li s + 69 -0.766352 5 Li s 73 -0.606486 5 Li s + 131 -0.552783 7 Li s 12 -0.493521 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.223776D-02 - MO Center= 4.3D-01, -2.6D-01, 4.1D-01, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.145594D-02 + MO Center= -6.5D-01, -1.3D+00, -5.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.674384 6 Li s 14 -2.672073 1 Li s - 73 -1.483013 5 Li s 98 -1.395818 6 Li s - 131 -1.369163 7 Li s 103 -0.702367 6 Li px - 105 -0.696473 6 Li pz 150 0.659401 8 H s - 53 0.645637 4 H s 33 0.628480 2 H s + 102 6.257494 6 Li s 14 -3.134654 1 Li s + 131 -1.699419 7 Li s 73 -1.649459 5 Li s + 103 -0.935535 6 Li px 105 -0.910374 6 Li pz + 98 -0.766673 6 Li s 150 0.536397 8 H s + 133 0.482316 7 Li py 75 0.470238 5 Li py - Vector 20 Occ=0.000000D+00 E=-6.919850D-02 - MO Center= 8.5D-01, -2.1D+00, 5.7D-01, r^2= 4.8D+01 + Vector 20 Occ=0.000000D+00 E=-6.998382D-02 + MO Center= -8.0D-01, -2.1D+00, -7.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.568315 1 Li s 131 -1.531581 7 Li s - 43 -0.944533 3 H s 150 0.944262 8 H s - 73 -0.881924 5 Li s 98 -0.793006 6 Li s - 17 0.706816 1 Li pz 12 0.604961 1 Li py - 10 0.565604 1 Li s 69 -0.546298 5 Li s + 14 4.589062 1 Li s 73 -3.087180 5 Li s + 131 -3.068704 7 Li s 102 1.993423 6 Li s + 33 -1.246774 2 H s 53 -1.221727 4 H s + 10 -0.967663 1 Li s 15 0.855327 1 Li px + 17 0.821811 1 Li pz 98 0.809287 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.872314D-02 - MO Center= -1.1D+00, -1.7D+00, -1.8D+00, r^2= 5.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.753192D-02 + MO Center= 1.2D-01, -1.4D+00, 1.8D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.440658 1 Li s 73 -3.007742 5 Li s - 131 -2.390090 7 Li s 10 -1.329369 1 Li s - 15 1.194306 1 Li px 17 1.010522 1 Li pz - 53 -0.890432 4 H s 33 -0.853833 2 H s - 69 0.762458 5 Li s 127 0.588416 7 Li s + 14 2.413665 1 Li s 102 -2.388164 6 Li s + 131 -1.939884 7 Li s 98 1.798714 6 Li s + 10 -1.360747 1 Li s 127 1.015358 7 Li s + 33 -0.823284 2 H s 53 -0.642774 4 H s + 73 0.639823 5 Li s 69 0.608184 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.684031D-02 - MO Center= -2.8D+00, -7.1D-01, -2.0D+00, r^2= 6.2D+01 + Vector 22 Occ=0.000000D+00 E=-6.690008D-02 + MO Center= -1.4D+00, -2.2D-01, -2.9D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.339013 7 Li s 73 5.049200 5 Li s - 17 1.324637 1 Li pz 15 -1.193406 1 Li px - 127 1.102502 7 Li s 69 -0.975630 5 Li s - 134 0.822330 7 Li pz 74 -0.803356 5 Li px - 33 -0.504897 2 H s 103 -0.463959 6 Li px + 73 6.041945 5 Li s 131 -5.887468 7 Li s + 15 -1.538265 1 Li px 17 1.505829 1 Li pz + 69 -1.176028 5 Li s 74 -0.938015 5 Li px + 134 0.885763 7 Li pz 127 0.860336 7 Li s + 53 0.617696 4 H s 132 -0.593172 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.361721D-02 - MO Center= -1.3D+00, -2.7D-01, -1.4D+00, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.272875D-02 + MO Center= -1.5D+00, 6.3D-01, -1.2D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.039931 1 Li py 102 -1.908525 6 Li s - 98 -1.875242 6 Li s 10 -1.049456 1 Li s - 73 0.897080 5 Li s 14 0.878658 1 Li s - 43 0.877492 3 H s 75 -0.829567 5 Li py - 133 -0.819018 7 Li py 53 0.766711 4 H s + 102 3.599705 6 Li s 14 -2.843950 1 Li s + 10 1.870966 1 Li s 98 1.717986 6 Li s + 16 -1.683823 1 Li py 73 -0.915183 5 Li s + 17 -0.718959 1 Li pz 33 -0.713359 2 H s + 53 -0.652310 4 H s 76 -0.650192 5 Li pz - Vector 24 Occ=0.000000D+00 E=-6.192284D-02 - MO Center= -5.0D-01, -8.8D-01, -4.9D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.197057D-02 + MO Center= -3.0D-01, -8.8D-01, -5.6D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.218693 7 Li s 73 3.988533 5 Li s - 105 1.560677 6 Li pz 103 -1.455829 6 Li px - 132 -1.133348 7 Li px 76 1.067647 5 Li pz - 11 1.042539 1 Li px 13 -0.979219 1 Li pz - 17 0.963554 1 Li pz 101 0.834273 6 Li pz + 131 -4.590323 7 Li s 73 4.410083 5 Li s + 103 -1.576651 6 Li px 105 1.508262 6 Li pz + 132 -1.283638 7 Li px 76 1.129198 5 Li pz + 15 -1.059704 1 Li px 13 -1.003749 1 Li pz + 11 0.966802 1 Li px 17 0.908776 1 Li pz - Vector 25 Occ=0.000000D+00 E=-6.004899D-02 - MO Center= -2.4D+00, -1.9D+00, -2.2D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.930115D-02 + MO Center= -1.9D+00, -2.0D+00, -1.9D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.207844 6 Li s 14 4.066714 1 Li s - 10 1.880531 1 Li s 17 1.830292 1 Li pz - 15 1.716549 1 Li px 127 -0.903799 7 Li s - 69 -0.837198 5 Li s 16 0.618942 1 Li py - 76 -0.611310 5 Li pz 43 0.545217 3 H s + 14 4.875273 1 Li s 102 -4.824307 6 Li s + 15 2.040599 1 Li px 17 1.995211 1 Li pz + 10 0.836754 1 Li s 16 0.820151 1 Li py + 69 -0.745626 5 Li s 127 -0.707382 7 Li s + 98 0.653075 6 Li s 33 -0.471519 2 H s - Vector 26 Occ=0.000000D+00 E=-5.537355D-02 - MO Center= -4.4D-01, -2.6D+00, -5.1D-01, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-5.515939D-02 + MO Center= -6.3D-01, -2.3D+00, -7.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.496715 7 Li s 73 3.397024 5 Li s - 103 -1.208638 6 Li px 105 1.158999 6 Li pz - 127 -1.120512 7 Li s 69 1.078939 5 Li s - 75 -1.037078 5 Li py 132 -0.975201 7 Li px - 133 0.977151 7 Li py 76 0.956487 5 Li pz + 131 2.320338 7 Li s 73 -1.942131 5 Li s + 102 -1.463340 6 Li s 75 1.170282 5 Li py + 133 -1.118155 7 Li py 14 1.086648 1 Li s + 103 1.090345 6 Li px 127 0.914185 7 Li s + 69 -0.902062 5 Li s 105 -0.579203 6 Li pz - Vector 27 Occ=0.000000D+00 E=-5.255726D-02 - MO Center= 2.3D+00, 4.8D-01, 2.3D+00, r^2= 4.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.475495D-02 + MO Center= 1.0D+00, 2.6D-01, 1.1D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.026174 6 Li s 14 -5.431309 1 Li s - 131 -3.417596 7 Li s 73 -3.272853 5 Li s - 103 -2.712572 6 Li px 105 -2.616043 6 Li pz - 150 2.136910 8 H s 43 -2.030386 3 H s - 98 1.947449 6 Li s 10 -1.561935 1 Li s + 102 21.390007 6 Li s 14 -16.574212 1 Li s + 105 -3.939464 6 Li pz 103 -3.738302 6 Li px + 98 3.182535 6 Li s 17 -3.090440 1 Li pz + 15 -3.047110 1 Li px 73 -2.810835 5 Li s + 10 -2.657121 1 Li s 131 -2.070955 7 Li s - Vector 28 Occ=0.000000D+00 E=-5.126237D-02 - MO Center= -1.2D-01, -8.9D-01, 6.6D-03, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-5.117734D-02 + MO Center= 2.7D-02, -1.2D+00, -8.1D-03, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.762451 5 Li s 131 -5.385600 7 Li s - 105 3.330007 6 Li pz 103 -3.212989 6 Li px - 76 2.838952 5 Li pz 132 -2.826981 7 Li px - 15 2.188458 1 Li px 17 -2.150675 1 Li pz - 127 -1.681000 7 Li s 69 1.647885 5 Li s + 131 -5.665475 7 Li s 73 5.167504 5 Li s + 103 -3.390970 6 Li px 105 3.225465 6 Li pz + 132 -2.946111 7 Li px 76 2.854398 5 Li pz + 17 -2.365108 1 Li pz 15 2.192251 1 Li px + 127 -1.760207 7 Li s 69 1.745224 5 Li s - Vector 29 Occ=0.000000D+00 E=-4.459963D-02 - MO Center= -2.4D-01, -2.2D-01, -2.7D-01, r^2= 6.6D+01 + Vector 29 Occ=0.000000D+00 E=-4.540465D-02 + MO Center= 2.0D-01, -1.8D+00, 2.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.290450 6 Li s 131 -2.614150 7 Li s - 43 -2.358871 3 H s 73 -2.268173 5 Li s - 14 -2.212374 1 Li s 98 2.088053 6 Li s - 150 2.032792 8 H s 104 -1.926520 6 Li py - 76 -1.423718 5 Li pz 132 -1.415135 7 Li px + 102 -17.710611 6 Li s 14 16.638941 1 Li s + 98 -3.184376 6 Li s 103 2.659663 6 Li px + 105 2.595396 6 Li pz 104 2.190857 6 Li py + 17 2.161940 1 Li pz 10 2.016515 1 Li s + 15 1.925998 1 Li px 33 1.452933 2 H s - Vector 30 Occ=0.000000D+00 E=-4.269772D-02 - MO Center= -1.5D+00, -8.0D-01, -1.4D+00, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E=-4.193838D-02 + MO Center= -1.4D+00, -9.1D-01, -1.4D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 61.296411 1 Li s 102 -34.485751 6 Li s - 73 -13.601543 5 Li s 131 -13.035799 7 Li s - 15 6.250543 1 Li px 17 5.699338 1 Li pz - 103 5.649931 6 Li px 105 5.588315 6 Li pz - 16 5.501969 1 Li py 10 4.077161 1 Li s + 14 33.122351 1 Li s 131 -15.559812 7 Li s + 73 -13.577794 5 Li s 102 -3.908605 6 Li s + 134 3.899892 7 Li pz 16 3.818603 1 Li py + 74 3.592395 5 Li px 10 1.850733 1 Li s + 132 -1.776427 7 Li px 76 -1.632692 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.065153D-02 - MO Center= -3.2D-02, -1.8D+00, -2.3D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.999355D-02 + MO Center= 3.9D-01, -7.7D-01, 4.2D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.831117 6 Li s 14 -10.143280 1 Li s - 131 -4.695243 7 Li s 15 -4.648996 1 Li px - 17 -4.468645 1 Li pz 73 -3.908607 5 Li s - 98 3.579401 6 Li s 103 -3.379815 6 Li px - 105 -3.107150 6 Li pz 104 -2.359427 6 Li py + 14 27.389371 1 Li s 131 -10.263567 7 Li s + 73 -8.758267 5 Li s 102 -8.396578 6 Li s + 17 4.962901 1 Li pz 15 4.377742 1 Li px + 132 -3.206411 7 Li px 76 -3.012523 5 Li pz + 10 2.759678 1 Li s 16 2.122914 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.849207D-02 - MO Center= -7.4D-01, -2.7D-01, -8.8D-01, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.648305D-02 + MO Center= -8.8D-01, -2.0D+00, -7.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.470968 6 Li s 131 -8.368999 7 Li s - 14 -7.348070 1 Li s 73 -7.128100 5 Li s - 103 -3.040230 6 Li px 105 -2.984447 6 Li pz - 132 -2.372654 7 Li px 76 -2.298745 5 Li pz - 15 -2.234888 1 Li px 75 -1.987892 5 Li py + 14 33.266680 1 Li s 131 -15.230995 7 Li s + 73 -9.117917 5 Li s 102 -8.675813 6 Li s + 17 4.385831 1 Li pz 134 3.014203 7 Li pz + 132 -2.460432 7 Li px 133 2.221859 7 Li py + 98 -2.144984 6 Li s 10 2.126580 1 Li s - Vector 33 Occ=0.000000D+00 E=-3.537823D-02 - MO Center= -1.8D-02, -2.4D+00, -2.6D+00, r^2= 7.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.494651D-02 + MO Center= -2.0D+00, -2.1D+00, -2.0D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 75.598124 5 Li s 131 -56.106502 7 Li s - 17 30.043440 1 Li pz 15 -29.217348 1 Li px - 74 -11.892119 5 Li px 102 -10.966234 6 Li s - 76 10.343445 5 Li pz 134 8.978663 7 Li pz - 14 -8.449245 1 Li s 132 -5.337413 7 Li px + 73 79.865496 5 Li s 131 -78.983657 7 Li s + 17 35.697886 1 Li pz 15 -35.308885 1 Li px + 74 -13.128736 5 Li px 134 13.174035 7 Li pz + 76 9.403618 5 Li pz 132 -9.053755 7 Li px + 75 -3.774737 5 Li py 133 3.586227 7 Li py - Vector 34 Occ=0.000000D+00 E=-3.527954D-02 - MO Center= -2.4D+00, -2.2D+00, 4.7D-01, r^2= 6.9D+01 + Vector 34 Occ=0.000000D+00 E=-3.358438D-02 + MO Center= 1.1D+00, -1.4D+00, 9.8D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 64.512704 7 Li s 73 -35.068297 5 Li s - 17 -22.469069 1 Li pz 15 22.184980 1 Li px - 14 -16.007673 1 Li s 102 -13.326678 6 Li s - 134 -10.219225 7 Li pz 132 9.276845 7 Li px - 74 5.697385 5 Li px 133 -3.976866 7 Li py + 73 19.141674 5 Li s 131 -18.105184 7 Li s + 15 -9.711724 1 Li px 17 9.754261 1 Li pz + 74 -3.170537 5 Li px 134 2.892546 7 Li pz + 33 2.514582 2 H s 53 -2.440082 4 H s + 14 -1.461261 1 Li s 13 -1.281849 1 Li pz - Vector 35 Occ=0.000000D+00 E=-3.421806D-02 - MO Center= 1.1D+00, -9.3D-01, 1.1D+00, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-3.166930D-02 + MO Center= -1.6D+00, -1.5D+00, -1.6D+00, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.867035 7 Li s 73 -6.662531 5 Li s - 15 4.362520 1 Li px 17 -4.261235 1 Li pz - 53 2.586157 4 H s 33 -2.510901 2 H s - 13 1.580987 1 Li pz 11 -1.541400 1 Li px - 103 1.205556 6 Li px 101 1.099544 6 Li pz + 102 29.452053 6 Li s 73 -21.559248 5 Li s + 131 -21.371157 7 Li s 14 13.451580 1 Li s + 76 -5.011644 5 Li pz 132 -4.795795 7 Li px + 105 -4.544068 6 Li pz 134 4.446230 7 Li pz + 103 -4.384018 6 Li px 74 4.277734 5 Li px - Vector 36 Occ=0.000000D+00 E=-3.132383D-02 - MO Center= -1.1D+00, -1.8D+00, -1.0D+00, r^2= 8.5D+01 + Vector 36 Occ=0.000000D+00 E=-3.064609D-02 + MO Center= -1.6D+00, -7.1D-01, 1.3D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.942094 1 Li s 131 -24.335649 7 Li s - 73 -23.062609 5 Li s 102 12.912997 6 Li s - 134 5.637835 7 Li pz 74 5.204638 5 Li px - 76 -4.966467 5 Li pz 132 -4.891005 7 Li px - 16 2.736558 1 Li py 105 -2.237909 6 Li pz + 14 30.870236 1 Li s 131 -30.378107 7 Li s + 17 17.792820 1 Li pz 73 15.312088 5 Li s + 102 -15.168669 6 Li s 15 -11.387218 1 Li px + 134 8.734952 7 Li pz 103 6.251927 6 Li px + 74 -4.326939 5 Li px 16 2.099781 1 Li py - Vector 37 Occ=0.000000D+00 E=-3.086405D-02 - MO Center= -1.2D-01, -8.4D-01, -1.1D-01, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.037765D-02 + MO Center= 9.4D-01, -4.3D-01, -1.9D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.625784 5 Li s 131 -27.748000 7 Li s - 15 -18.005844 1 Li px 17 17.978159 1 Li pz - 74 -7.808042 5 Li px 134 7.608110 7 Li pz - 105 -4.950969 6 Li pz 103 4.783245 6 Li px - 133 2.727552 7 Li py 75 -2.701644 5 Li py + 14 42.041270 1 Li s 73 -28.175453 5 Li s + 102 -19.419513 6 Li s 15 14.819417 1 Li px + 74 7.871538 5 Li px 17 -6.965624 1 Li pz + 131 6.422604 7 Li s 105 5.778124 6 Li pz + 16 2.965080 1 Li py 98 -2.727781 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.677064D-02 - MO Center= 2.9D+00, -1.6D-01, 2.7D+00, r^2= 5.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.664290D-02 + MO Center= 2.5D+00, -7.7D-01, 2.6D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.286463 6 Li s 14 -11.331621 1 Li s - 98 -7.603436 6 Li s 73 -5.450989 5 Li s - 103 -5.126723 6 Li px 131 -5.019314 7 Li s - 105 -4.777080 6 Li pz 53 4.423776 4 H s - 33 4.401403 2 H s 10 3.639884 1 Li s + 102 28.835770 6 Li s 131 -10.034539 7 Li s + 14 -9.451290 1 Li s 73 -8.868796 5 Li s + 98 -6.769451 6 Li s 103 -6.003465 6 Li px + 105 -5.995622 6 Li pz 33 4.688967 2 H s + 53 4.640301 4 H s 15 -3.088322 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.636763D-02 - MO Center= -8.0D-01, -1.7D+00, -8.8D-01, r^2= 6.5D+01 + Vector 39 Occ=0.000000D+00 E=-2.477023D-02 + MO Center= -2.9D-01, -3.5D-01, -2.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.839974 1 Li s 131 -18.381083 7 Li s - 73 -16.477715 5 Li s 10 -5.906549 1 Li s - 134 4.036347 7 Li pz 132 -3.774578 7 Li px - 76 -3.718681 5 Li pz 74 3.628993 5 Li px - 17 3.354090 1 Li pz 16 3.289828 1 Li py + 14 25.537856 1 Li s 73 -16.010430 5 Li s + 131 -14.634459 7 Li s 10 -6.773171 1 Li s + 102 5.610640 6 Li s 76 -3.751773 5 Li pz + 132 -3.635225 7 Li px 98 3.364782 6 Li s + 74 3.317312 5 Li px 134 3.047903 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.656634D-02 - MO Center= -8.1D-01, -5.4D-01, -5.0D-01, r^2= 7.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.605426D-02 + MO Center= -4.0D-01, -4.7D-01, -5.7D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.907484 7 Li s 73 7.356372 5 Li s - 127 6.906624 7 Li s 69 -6.664334 5 Li s - 13 -4.498031 1 Li pz 11 4.394802 1 Li px - 130 -2.784217 7 Li pz 70 2.654749 5 Li px - 128 2.568456 7 Li px 72 -2.544192 5 Li pz + 73 9.084667 5 Li s 131 -8.546117 7 Li s + 69 -6.679421 5 Li s 127 6.597054 7 Li s + 11 4.376073 1 Li px 13 -4.370026 1 Li pz + 70 2.807943 5 Li px 130 -2.815503 7 Li pz + 15 -2.594860 1 Li px 17 2.524114 1 Li pz - Vector 41 Occ=0.000000D+00 E=-8.103029D-03 - MO Center= 3.5D-01, -3.9D-01, 3.8D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.171075D-02 + MO Center= 7.7D-01, 6.6D-01, 7.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.650818 6 Li s 131 -9.767866 7 Li s - 73 -9.181138 5 Li s 14 8.179856 1 Li s - 98 4.975297 6 Li s 10 -4.030941 1 Li s - 76 -2.362276 5 Li pz 132 -2.367128 7 Li px - 105 -2.264711 6 Li pz 103 -2.157130 6 Li px + 102 15.197791 6 Li s 131 -8.746292 7 Li s + 73 -8.635070 5 Li s 10 -3.911759 1 Li s + 98 3.252237 6 Li s 103 -3.151590 6 Li px + 105 -3.048906 6 Li pz 14 2.746270 1 Li s + 132 -2.117203 7 Li px 76 -2.081069 5 Li pz - Vector 42 Occ=0.000000D+00 E= 3.885740D-03 - MO Center= 1.1D-02, -1.2D+00, -3.1D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.259989D-03 + MO Center= 1.9D-01, -6.5D-01, 2.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.838913 1 Li s 102 -4.548615 6 Li s - 98 -2.809804 6 Li s 131 -1.706419 7 Li s - 17 1.414086 1 Li pz 69 1.386554 5 Li s - 127 1.378899 7 Li s 100 1.125689 6 Li py - 103 1.096785 6 Li px 72 1.078577 5 Li pz + 14 14.475789 1 Li s 102 -12.109704 6 Li s + 103 2.241737 6 Li px 105 2.164799 6 Li pz + 15 2.104922 1 Li px 17 2.021068 1 Li pz + 69 2.019830 5 Li s 127 2.015121 7 Li s + 73 -1.619117 5 Li s 98 -1.531920 6 Li s - Vector 43 Occ=0.000000D+00 E= 1.023774D-02 - MO Center= -9.6D-01, -4.9D-01, -1.0D+00, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 5.994429D-03 + MO Center= 6.1D-01, -1.4D+00, 6.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.031098 6 Li s 14 9.656495 1 Li s - 98 6.608089 6 Li s 53 -2.281632 4 H s - 33 -2.018936 2 H s 105 1.708906 6 Li pz - 128 -1.712565 7 Li px 72 -1.680375 5 Li pz - 103 1.643792 6 Li px 101 -1.440597 6 Li pz + 102 19.259634 6 Li s 14 -7.120620 1 Li s + 73 -5.032619 5 Li s 131 -4.951023 7 Li s + 103 -3.232526 6 Li px 105 -3.163888 6 Li pz + 127 -3.100299 7 Li s 69 -2.994066 5 Li s + 33 2.514448 2 H s 53 2.349436 4 H s - Vector 44 Occ=0.000000D+00 E= 1.323607D-02 - MO Center= 9.6D-02, -2.2D-01, -3.4D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.581376D-03 + MO Center= -5.7D-01, -5.3D-01, -5.5D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.521189 5 Li s 102 -19.167463 6 Li s - 17 9.125753 1 Li pz 15 -7.558356 1 Li px - 103 5.033175 6 Li px 131 -4.414067 7 Li s - 74 -3.410577 5 Li px 11 2.963129 1 Li px - 10 2.899943 1 Li s 127 2.761761 7 Li s + 102 17.330391 6 Li s 14 -10.167496 1 Li s + 98 -7.377029 6 Li s 33 3.238058 2 H s + 53 3.079534 4 H s 105 -2.997738 6 Li pz + 103 -2.913209 6 Li px 131 -2.796114 7 Li s + 73 -2.490217 5 Li s 76 -1.579115 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.359690D-02 - MO Center= 2.7D-01, 3.8D-03, -4.2D-02, r^2= 4.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.343250D-02 + MO Center= -7.8D-01, -1.3D+00, -7.3D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.547134 6 Li s 131 -18.723477 7 Li s - 15 -9.118232 1 Li px 14 -6.218042 1 Li s - 17 6.167234 1 Li pz 105 -5.409693 6 Li pz - 73 4.404607 5 Li s 134 3.074315 7 Li pz - 69 -2.980746 5 Li s 13 -2.537589 1 Li pz + 131 17.330968 7 Li s 73 -15.742606 5 Li s + 17 -11.915536 1 Li pz 15 10.857408 1 Li px + 134 -3.927675 7 Li pz 74 3.693843 5 Li px + 13 3.270605 1 Li pz 14 -3.102304 1 Li s + 103 -2.922642 6 Li px 11 -2.886403 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.502447D-02 - MO Center= -8.3D-01, -2.8D+00, -3.9D-01, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.561181D-02 + MO Center= -8.3D-01, -2.8D+00, -9.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.575328 1 Li s 102 -8.084349 6 Li s - 131 -3.873623 7 Li s 105 3.057180 6 Li pz - 15 2.969870 1 Li px 127 2.580843 7 Li s - 33 -2.093202 2 H s 69 -1.564551 5 Li s - 132 -1.467899 7 Li px 53 1.423999 4 H s + 73 3.178223 5 Li s 131 -2.641957 7 Li s + 69 -2.086801 5 Li s 127 2.051317 7 Li s + 33 -1.577438 2 H s 53 1.576631 4 H s + 103 -1.563252 6 Li px 71 1.349834 5 Li py + 129 -1.342449 7 Li py 105 1.313634 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.542436D-02 - MO Center= 5.9D-02, -1.1D+00, -3.9D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.605377D-02 + MO Center= 3.2D-03, -1.0D+00, -2.7D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.336244 1 Li s 102 -15.363154 6 Li s - 131 -12.100827 7 Li s 73 -9.952973 5 Li s - 17 5.981266 1 Li pz 10 -4.751778 1 Li s - 103 3.845644 6 Li px 15 3.038506 1 Li px - 16 2.978946 1 Li py 76 -2.928256 5 Li pz + 14 37.226185 1 Li s 73 -13.256820 5 Li s + 102 -12.631766 6 Li s 131 -11.247957 7 Li s + 15 5.596780 1 Li px 10 -5.215778 1 Li s + 17 3.920452 1 Li pz 98 3.123240 6 Li s + 132 -3.014116 7 Li px 76 -2.986540 5 Li pz - Vector 48 Occ=0.000000D+00 E= 2.630764D-02 - MO Center= -4.3D-02, -1.5D+00, -2.1D-01, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.588855D-02 + MO Center= -2.7D-01, -1.4D+00, -2.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.037561 6 Li s 14 -15.979720 1 Li s - 73 -11.339940 5 Li s 98 -7.859595 6 Li s - 131 -7.023101 7 Li s 10 6.176923 1 Li s - 103 -5.162669 6 Li px 105 -5.167953 6 Li pz - 17 -4.420180 1 Li pz 76 -2.737627 5 Li pz + 102 31.576114 6 Li s 14 -16.283370 1 Li s + 131 -8.428771 7 Li s 98 -8.268601 6 Li s + 73 -7.430576 5 Li s 10 6.752752 1 Li s + 103 -4.949173 6 Li px 105 -4.804021 6 Li pz + 15 -3.765541 1 Li px 17 -3.357370 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.749440D-02 - MO Center= -8.2D-01, -1.2D+00, -6.4D-01, r^2= 3.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.788893D-02 + MO Center= -6.9D-01, -9.7D-01, -6.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.838756 7 Li s 73 19.009898 5 Li s - 15 -9.080806 1 Li px 17 8.843396 1 Li pz - 127 5.912580 7 Li s 69 -5.439995 5 Li s - 33 -4.961467 2 H s 53 4.679025 4 H s - 134 4.101148 7 Li pz 74 -4.062461 5 Li px + 73 18.053685 5 Li s 131 -17.392491 7 Li s + 17 8.933108 1 Li pz 15 -8.244276 1 Li px + 127 4.338391 7 Li s 74 -4.107868 5 Li px + 134 4.000902 7 Li pz 69 -3.832978 5 Li s + 33 -3.068530 2 H s 53 2.864607 4 H s - Vector 50 Occ=0.000000D+00 E= 2.882845D-02 - MO Center= -2.0D-01, -1.0D+00, -1.2D-01, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.815162D-02 + MO Center= -2.5D-01, -1.1D+00, -2.2D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.085924 7 Li s 102 -6.273687 6 Li s - 15 2.514430 1 Li px 69 2.409002 5 Li s - 53 -1.722768 4 H s 98 -1.642271 6 Li s - 100 -1.580032 6 Li py 129 1.432072 7 Li py - 133 -1.346828 7 Li py 104 1.298514 6 Li py + 131 8.134737 7 Li s 73 -6.010422 5 Li s + 15 4.232302 1 Li px 102 -3.903544 6 Li s + 17 -2.692941 1 Li pz 69 2.204753 5 Li s + 14 1.975795 1 Li s 134 -1.895681 7 Li pz + 98 -1.615485 6 Li s 100 -1.580571 6 Li py - Vector 51 Occ=0.000000D+00 E= 3.001199D-02 - MO Center= -3.3D-01, -1.5D+00, 2.3D-02, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.109661D-02 + MO Center= -1.6D-01, -1.6D+00, -2.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.622721 7 Li s 73 -7.621395 5 Li s - 33 6.041950 2 H s 127 -5.971037 7 Li s - 53 -5.776862 4 H s 69 5.495972 5 Li s - 128 -2.340427 7 Li px 132 2.323055 7 Li px - 103 2.270618 6 Li px 15 2.234090 1 Li px + 73 18.887187 5 Li s 131 -18.436788 7 Li s + 69 -7.538536 5 Li s 127 7.444420 7 Li s + 17 6.644203 1 Li pz 33 -6.507900 2 H s + 15 -6.445676 1 Li px 53 6.216733 4 H s + 76 3.209204 5 Li pz 132 -3.076456 7 Li px - Vector 52 Occ=0.000000D+00 E= 4.194817D-02 - MO Center= -8.5D-01, -2.7D+00, -1.1D+00, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 4.180956D-02 + MO Center= -1.2D+00, -2.5D+00, -1.3D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.952495 1 Li s 73 -13.221448 5 Li s - 131 -8.342164 7 Li s 10 -3.186894 1 Li s - 74 2.679446 5 Li px 69 2.481741 5 Li s - 76 -2.197841 5 Li pz 15 2.076228 1 Li px - 12 2.039077 1 Li py 134 1.941578 7 Li pz + 14 27.419493 1 Li s 73 -13.195002 5 Li s + 131 -12.872570 7 Li s 10 -3.840985 1 Li s + 74 2.952595 5 Li px 134 2.927041 7 Li pz + 98 -2.614931 6 Li s 127 2.385066 7 Li s + 69 2.354741 5 Li s 76 -2.175721 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.210248D-02 - MO Center= -7.0D-01, -1.3D+00, -3.1D-01, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.446380D-02 + MO Center= -3.9D-01, -1.5D+00, -3.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.596404 7 Li s 73 33.328560 5 Li s - 17 14.840281 1 Li pz 15 -14.302600 1 Li px - 134 5.504650 7 Li pz 33 5.260186 2 H s - 74 -5.038327 5 Li px 53 -4.814232 4 H s - 132 -4.478592 7 Li px 127 4.290886 7 Li s + 73 30.536151 5 Li s 131 -30.235649 7 Li s + 17 13.130064 1 Li pz 15 -12.906291 1 Li px + 33 6.529615 2 H s 53 -6.083779 4 H s + 74 -4.850399 5 Li px 134 4.851556 7 Li pz + 76 3.649475 5 Li pz 132 -3.518220 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.537026D-02 - MO Center= -1.5D+00, -8.4D-01, -1.5D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.573382D-02 + MO Center= -1.3D+00, -5.8D-01, -1.3D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.672341 1 Li s 131 -14.723099 7 Li s - 73 -14.394157 5 Li s 102 5.656923 6 Li s - 10 -5.547501 1 Li s 98 -3.845671 6 Li s - 69 3.465989 5 Li s 134 3.422582 7 Li pz - 74 3.329441 5 Li px 127 3.343090 7 Li s + 14 18.715085 1 Li s 131 -12.845936 7 Li s + 73 -12.440892 5 Li s 102 6.769977 6 Li s + 10 -5.105745 1 Li s 98 -3.335196 6 Li s + 127 2.969229 7 Li s 134 2.945587 7 Li pz + 74 2.854205 5 Li px 69 2.830418 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.599306D-02 - MO Center= -5.2D-02, -1.2D+00, -1.0D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.632263D-02 + MO Center= -1.1D-02, -1.2D+00, -1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.509560 5 Li s 131 -7.491900 7 Li s - 53 -5.693041 4 H s 33 5.522347 2 H s - 17 4.483468 1 Li pz 15 -4.452527 1 Li px - 11 1.682207 1 Li px 13 -1.561115 1 Li pz - 72 1.355073 5 Li pz 52 1.316364 4 H s + 73 6.851360 5 Li s 131 -6.708748 7 Li s + 33 5.927790 2 H s 53 -5.732032 4 H s + 17 4.184149 1 Li pz 15 -4.067902 1 Li px + 127 -1.547535 7 Li s 69 1.502263 5 Li s + 13 -1.451493 1 Li pz 11 1.412016 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.048821D-02 - MO Center= 3.6D-01, -1.5D+00, 9.6D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.167508D-02 + MO Center= 2.0D-01, -1.7D+00, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.897957 4 H s 98 -9.371678 6 Li s - 33 9.035958 2 H s 14 -7.103160 1 Li s - 10 6.465348 1 Li s 69 -4.741247 5 Li s - 73 4.279202 5 Li s 131 4.192460 7 Li s - 127 -3.873894 7 Li s 99 2.564771 6 Li px + 53 9.735513 4 H s 33 9.660342 2 H s + 98 -8.946649 6 Li s 14 -8.058387 1 Li s + 10 6.628238 1 Li s 127 -4.914788 7 Li s + 69 -4.714564 5 Li s 131 4.536574 7 Li s + 73 4.097184 5 Li s 101 2.529463 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.418796D-02 - MO Center= 3.2D-01, 1.2D+00, -1.7D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.454099D-02 + MO Center= -9.0D-01, -1.3D+00, -8.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.242088 1 Li s 33 -3.357799 2 H s - 73 2.825836 5 Li s 53 -2.665371 4 H s - 150 -2.463356 8 H s 14 -2.439372 1 Li s - 43 2.389260 3 H s 11 2.165821 1 Li px - 69 -1.997554 5 Li s 42 -1.754331 3 H s + 73 8.673303 5 Li s 131 -8.586363 7 Li s + 69 -7.166682 5 Li s 127 6.690023 7 Li s + 13 -4.998276 1 Li pz 11 4.602163 1 Li px + 17 3.905220 1 Li pz 15 -3.795504 1 Li px + 70 2.636100 5 Li px 130 -2.640107 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.544214D-02 - MO Center= -4.3D-01, -2.9D-01, -3.7D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.538466D-02 + MO Center= -7.4D-01, -1.5D+00, -8.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.389403 6 Li s 33 8.364269 2 H s - 53 8.007724 4 H s 73 -5.092397 5 Li s - 127 -4.196360 7 Li s 10 -3.512766 1 Li s - 11 -2.663505 1 Li px 98 -2.402143 6 Li s - 150 -2.405043 8 H s 131 -2.211978 7 Li s + 33 8.493076 2 H s 53 8.025747 4 H s + 102 6.078168 6 Li s 10 -5.785316 1 Li s + 73 -3.213586 5 Li s 127 -2.675229 7 Li s + 11 -2.658553 1 Li px 131 -1.996177 7 Li s + 13 -1.916001 1 Li pz 98 -1.647226 6 Li s - Vector 59 Occ=0.000000D+00 E= 7.673277D-02 - MO Center= -1.3D+00, -1.4D+00, -5.1D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 8.276079D-02 + MO Center= 4.6D-01, 2.6D+00, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.113219 7 Li s 69 6.706081 5 Li s - 127 -6.430967 7 Li s 73 -6.095095 5 Li s - 13 5.157055 1 Li pz 11 -3.884288 1 Li px - 17 -3.467139 1 Li pz 53 -3.371404 4 H s - 15 3.260729 1 Li px 130 2.648212 7 Li pz + 102 12.721900 6 Li s 14 -6.764140 1 Li s + 150 -3.742480 8 H s 43 3.366896 3 H s + 131 -2.991520 7 Li s 73 -2.507473 5 Li s + 149 2.255180 8 H s 103 -2.198268 6 Li px + 105 -2.164078 6 Li pz 42 -2.149060 3 H s - Vector 60 Occ=0.000000D+00 E= 9.655395D-02 - MO Center= -3.7D-01, -1.3D+00, -4.9D-01, r^2= 1.4D+01 + Vector 60 Occ=0.000000D+00 E= 9.566063D-02 + MO Center= -3.2D-01, -1.3D+00, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.564108 4 H s 33 3.477623 2 H s - 127 -2.162662 7 Li s 69 2.031200 5 Li s - 73 -0.778013 5 Li s 128 -0.781471 7 Li px - 32 -0.690183 2 H s 72 0.685364 5 Li pz - 13 0.657526 1 Li pz 11 -0.595966 1 Li px + 33 4.633819 2 H s 53 -4.432616 4 H s + 69 2.645590 5 Li s 127 -2.634800 7 Li s + 73 -1.173945 5 Li s 131 1.165225 7 Li s + 13 0.838170 1 Li pz 72 0.834351 5 Li pz + 11 -0.829089 1 Li px 128 -0.797524 7 Li px - Vector 61 Occ=0.000000D+00 E= 9.835218D-02 - MO Center= 2.3D-01, 4.5D-01, 2.2D-01, r^2= 2.0D+01 + Vector 61 Occ=0.000000D+00 E= 9.828611D-02 + MO Center= 2.1D-01, 5.2D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.723406 6 Li s 98 2.827067 6 Li s - 10 -2.696539 1 Li s 150 -2.591897 8 H s - 43 2.376299 3 H s 14 -2.164672 1 Li s - 149 1.468874 8 H s 42 -1.353264 3 H s - 32 1.251953 2 H s 52 1.220998 4 H s + 102 -7.147334 6 Li s 14 6.808313 1 Li s + 10 2.915173 1 Li s 43 -2.865917 3 H s + 98 -2.805965 6 Li s 150 2.815165 8 H s + 42 1.505357 3 H s 149 -1.495691 8 H s + 99 1.216194 6 Li px 101 1.197989 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.127619D-01 - MO Center= -6.0D-01, -1.5D+00, -7.9D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 1.112485D-01 + MO Center= -7.2D-01, -1.4D+00, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.779488 4 H s 127 5.803290 7 Li s - 69 -5.760642 5 Li s 33 -5.260288 2 H s - 131 -3.787928 7 Li s 73 3.679704 5 Li s - 13 -3.334265 1 Li pz 11 3.193745 1 Li px - 17 1.594406 1 Li pz 15 -1.492370 1 Li px + 33 5.860318 2 H s 69 5.745594 5 Li s + 127 -5.755805 7 Li s 53 -5.548602 4 H s + 73 -3.709103 5 Li s 131 3.622986 7 Li s + 13 3.245236 1 Li pz 11 -3.180401 1 Li px + 15 1.491992 1 Li px 17 -1.481752 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.263644D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.244230D-01 + MO Center= -4.3D-03, -1.4D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.690722 4 H s 33 3.922900 2 H s - 10 -2.569316 1 Li s 94 -1.817285 6 Li s - 14 1.492463 1 Li s 102 -1.386073 6 Li s - 97 1.353398 6 Li pz 68 -1.210097 5 Li pz - 95 1.208722 6 Li px 11 -1.139701 1 Li px + 53 5.340925 4 H s 33 4.389582 2 H s + 10 -2.773218 1 Li s 94 -1.964249 6 Li s + 14 1.888901 1 Li s 97 1.529901 6 Li pz + 68 -1.356704 5 Li pz 95 1.330905 6 Li px + 98 -1.224650 6 Li s 11 -1.171287 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.318440D-01 - MO Center= -1.9D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.303244D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.354284 2 H s 53 -5.789994 4 H s - 13 -1.333723 1 Li pz 95 1.282172 6 Li px - 11 1.174267 1 Li px 97 -1.147588 6 Li pz - 123 -1.099780 7 Li s 124 -1.103318 7 Li px - 65 1.046372 5 Li s 68 0.990520 5 Li pz + 33 6.956330 2 H s 53 -5.703239 4 H s + 95 1.466469 6 Li px 13 -1.388393 1 Li pz + 123 -1.268259 7 Li s 124 -1.255215 7 Li px + 97 -1.210605 6 Li pz 11 1.109904 1 Li px + 65 1.049330 5 Li s 68 1.006616 5 Li pz - Vector 65 Occ=0.000000D+00 E= 1.409625D-01 - MO Center= -6.7D-01, -1.4D+00, -6.1D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.406265D-01 + MO Center= -6.7D-01, -1.3D+00, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.204067 1 Li s 33 2.295180 2 H s - 53 2.281372 4 H s 10 -1.349473 1 Li s - 73 -1.332446 5 Li s 131 -1.306649 7 Li s - 98 -1.027980 6 Li s 127 -0.641815 7 Li s - 69 -0.560290 5 Li s 7 -0.528085 1 Li px + 14 2.969192 1 Li s 53 2.468250 4 H s + 33 1.913740 2 H s 10 -1.324470 1 Li s + 102 -1.140137 6 Li s 131 -0.932618 7 Li s + 98 -0.877502 6 Li s 73 -0.782379 5 Li s + 69 -0.645060 5 Li s 144 0.612443 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.550218D-01 - MO Center= -7.1D-01, -1.2D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.535754D-01 + MO Center= -6.0D-01, -1.2D+00, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.243207 6 Li s 33 -2.014932 2 H s - 98 1.888526 6 Li s 53 -1.866204 4 H s - 73 -1.483037 5 Li s 131 -1.441221 7 Li s - 10 -0.996321 1 Li s 145 -0.915682 7 Li dyz - 84 -0.891163 5 Li dxy 99 -0.571283 6 Li px + 33 2.002398 2 H s 53 1.886039 4 H s + 98 -1.749840 6 Li s 102 -1.711606 6 Li s + 84 1.093792 5 Li dxy 145 1.071370 7 Li dyz + 10 0.880959 1 Li s 73 0.792305 5 Li s + 131 0.787409 7 Li s 94 -0.615306 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.799194D-01 - MO Center= -3.5D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.778048D-01 + MO Center= -2.8D-01, -1.2D+00, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.725729 6 Li s 14 -3.420132 1 Li s - 98 -1.508021 6 Li s 10 1.379499 1 Li s - 87 -0.965988 5 Li dyz 53 0.945697 4 H s - 142 -0.918232 7 Li dxy 33 0.860699 2 H s - 103 -0.820198 6 Li px 105 -0.815706 6 Li pz + 102 3.589550 6 Li s 14 -3.086376 1 Li s + 98 -1.581764 6 Li s 10 1.569678 1 Li s + 87 -1.002530 5 Li dyz 33 0.961014 2 H s + 142 -0.892666 7 Li dxy 53 0.854924 4 H s + 103 -0.687772 6 Li px 145 0.689905 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.854320D-01 - MO Center= 8.6D-02, -1.1D+00, 2.1D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.850366D-01 + MO Center= 1.4D-01, -1.3D+00, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.002071 6 Li dxy 116 -0.994266 6 Li dyz - 142 0.835208 7 Li dxy 87 -0.765442 5 Li dyz - 53 -0.672727 4 H s 33 0.638622 2 H s - 52 -0.606026 4 H s 32 0.602243 2 H s - 145 0.426256 7 Li dyz 84 -0.421266 5 Li dxy + 113 1.064741 6 Li dxy 116 -1.017673 6 Li dyz + 142 0.969720 7 Li dxy 87 -0.841567 5 Li dyz + 53 -0.774041 4 H s 33 0.726650 2 H s + 32 0.606528 2 H s 52 -0.575902 4 H s + 84 -0.487280 5 Li dxy 145 0.404363 7 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.044295D-01 - MO Center= -7.2D-02, -1.3D+00, -1.4D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.035938D-01 + MO Center= -1.5D-01, -1.3D+00, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.358664 4 H s 33 3.317646 2 H s - 69 -2.746287 5 Li s 127 -2.583382 7 Li s - 94 -1.887090 6 Li s 10 1.662954 1 Li s - 114 1.205863 6 Li dxz 102 1.151610 6 Li s - 97 1.056040 6 Li pz 95 1.043299 6 Li px + 127 2.550110 7 Li s 69 2.442422 5 Li s + 33 -2.260609 2 H s 53 -2.060852 4 H s + 10 -1.494759 1 Li s 94 1.500452 6 Li s + 14 -1.241703 1 Li s 143 -1.044035 7 Li dxz + 114 -1.010962 6 Li dxz 85 -1.004247 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.172381D-01 - MO Center= -3.1D-01, -1.6D+00, -4.2D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.171969D-01 + MO Center= -2.3D-01, -1.6D+00, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.547145 4 H s 33 10.122070 2 H s - 98 -9.409464 6 Li s 14 -4.031437 1 Li s - 102 3.690568 6 Li s 94 -2.993682 6 Li s - 6 -2.504579 1 Li s 65 -2.094154 5 Li s - 123 -2.007925 7 Li s 99 1.821444 6 Li px + 33 11.715508 2 H s 53 10.844275 4 H s + 98 -10.521079 6 Li s 102 4.763724 6 Li s + 94 -3.582759 6 Li s 6 -2.643089 1 Li s + 14 -2.488511 1 Li s 123 -2.384810 7 Li s + 65 -2.178892 5 Li s 127 -2.122262 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.257669D-01 - MO Center= 4.2D-01, -1.1D+00, 4.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.228795D-01 + MO Center= 4.0D-01, -1.3D+00, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.314913 1 Li s 98 -5.207473 6 Li s - 73 -2.826955 5 Li s 131 -2.196605 7 Li s - 53 2.166401 4 H s 33 1.876566 2 H s - 127 1.476859 7 Li s 52 1.391822 4 H s - 99 1.335112 6 Li px 101 1.234264 6 Li pz + 14 5.439101 1 Li s 98 -3.213334 6 Li s + 131 -2.651846 7 Li s 73 -2.315566 5 Li s + 69 1.668035 5 Li s 127 1.520912 7 Li s + 115 1.326657 6 Li dyy 32 1.285421 2 H s + 52 1.005455 4 H s 72 0.991816 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.307676D-01 - MO Center= -6.6D-01, -1.5D+00, -5.4D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.303513D-01 + MO Center= -5.9D-01, -1.4D+00, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.671406 7 Li s 73 -5.850786 5 Li s - 17 -4.075214 1 Li pz 15 3.850068 1 Li px - 69 -1.357021 5 Li s 127 1.318072 7 Li s - 134 -1.249179 7 Li pz 74 1.129236 5 Li px - 32 -1.008389 2 H s 14 -0.988372 1 Li s + 73 6.184937 5 Li s 131 -5.930105 7 Li s + 15 -3.834203 1 Li px 17 3.834693 1 Li pz + 127 -1.300170 7 Li s 69 1.230407 5 Li s + 74 -1.203690 5 Li px 134 1.184711 7 Li pz + 53 1.035590 4 H s 33 -0.941998 2 H s - Vector 73 Occ=0.000000D+00 E= 2.437484D-01 - MO Center= -4.1D-01, -1.3D+00, -4.3D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.421389D-01 + MO Center= -4.4D-01, -1.3D+00, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.339749 4 H s 33 5.074757 2 H s - 69 2.385116 5 Li s 127 -2.349594 7 Li s - 52 -2.025088 4 H s 32 1.837850 2 H s - 97 -1.354198 6 Li pz 68 1.344220 5 Li pz - 95 1.335904 6 Li px 124 -1.240233 7 Li px + 53 -5.416501 4 H s 33 4.965550 2 H s + 69 2.519996 5 Li s 127 -2.515281 7 Li s + 32 1.859828 2 H s 52 -1.820738 4 H s + 97 -1.374474 6 Li pz 68 1.298434 5 Li pz + 124 -1.245264 7 Li px 95 1.229774 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.589415D-01 - MO Center= -8.0D-01, -1.6D+00, -4.4D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.576463D-01 + MO Center= -7.3D-01, -1.6D+00, -7.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.964774 2 H s 32 3.414077 2 H s - 53 -2.968160 4 H s 52 -2.206651 4 H s - 95 1.711319 6 Li px 124 -1.506072 7 Li px - 97 -1.320827 6 Li pz 29 -1.248816 1 Li dzz - 9 -1.203935 1 Li pz 123 -1.190593 7 Li s + 33 4.358866 2 H s 53 -4.335072 4 H s + 32 3.194384 2 H s 52 -3.171181 4 H s + 97 -1.799243 6 Li pz 95 1.708905 6 Li px + 68 1.484041 5 Li pz 124 -1.467538 7 Li px + 9 -1.231303 1 Li pz 123 -1.222365 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.601461D-01 - MO Center= -1.2D-01, -1.5D+00, -4.0D-01, r^2= 1.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.617941D-01 + MO Center= -1.6D-01, -1.4D+00, -1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.948106 6 Li s 14 2.866065 1 Li s - 53 2.682979 4 H s 52 2.361812 4 H s - 113 1.294620 6 Li dxy 25 1.206563 1 Li dxy - 68 -1.122914 5 Li pz 7 -0.989528 1 Li px - 65 -0.961852 5 Li s 97 0.915189 6 Li pz + 14 2.949265 1 Li s 102 -2.942960 6 Li s + 25 1.466400 1 Li dxy 28 1.442467 1 Li dyz + 113 1.384560 6 Li dxy 116 1.364921 6 Li dyz + 32 1.342161 2 H s 53 1.259054 4 H s + 52 1.251923 4 H s 33 1.227069 2 H s - Vector 76 Occ=0.000000D+00 E= 2.903498D-01 - MO Center= -2.8D-01, -1.4D+00, -4.2D-01, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 2.879489D-01 + MO Center= -1.9D-02, -1.4D+00, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.959694 4 H s 33 5.181401 2 H s - 52 4.825016 4 H s 10 -4.683451 1 Li s - 32 4.295668 2 H s 94 -4.031757 6 Li s - 65 -2.949283 5 Li s 14 2.855184 1 Li s - 68 -2.833670 5 Li pz 123 -2.565934 7 Li s + 33 5.569079 2 H s 94 -5.081916 6 Li s + 32 4.894825 2 H s 53 4.322969 4 H s + 52 3.959667 4 H s 102 3.934741 6 Li s + 10 -3.436872 1 Li s 95 3.426337 6 Li px + 123 -2.939888 7 Li s 97 2.875395 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.007020D-01 - MO Center= -5.2D-01, -1.4D+00, -5.8D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.974288D-01 + MO Center= -7.4D-01, -1.3D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.512838 1 Li s 33 -6.233902 2 H s - 53 6.121916 4 H s 32 -4.667813 2 H s - 102 -4.126783 6 Li s 95 -4.020732 6 Li px - 52 3.791078 4 H s 73 -2.785053 5 Li s - 7 -2.554944 1 Li px 124 2.539382 7 Li px + 14 12.082691 1 Li s 102 -7.642012 6 Li s + 33 6.207690 2 H s 97 -4.366382 6 Li pz + 10 -3.913238 1 Li s 9 -3.849031 1 Li pz + 32 3.631876 2 H s 53 -3.558818 4 H s + 131 -3.380932 7 Li s 6 -3.183071 1 Li s - Vector 78 Occ=0.000000D+00 E= 3.021751D-01 - MO Center= -3.2D-02, -1.0D+00, 1.5D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.983060D-01 + MO Center= -1.0D-01, -1.3D+00, -8.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.807141 1 Li s 102 -9.456391 6 Li s - 97 -4.583896 6 Li pz 10 -4.245648 1 Li s - 94 4.210652 6 Li s 9 -4.039152 1 Li pz - 6 -3.856856 1 Li s 131 -3.779791 7 Li s - 33 3.317004 2 H s 7 -2.960045 1 Li px + 14 12.658242 1 Li s 102 -7.791770 6 Li s + 53 6.321888 4 H s 10 -4.225538 1 Li s + 95 -4.138822 6 Li px 7 -3.934943 1 Li px + 52 3.673973 4 H s 73 -3.548524 5 Li s + 6 -3.384141 1 Li s 33 -2.669928 2 H s - Vector 79 Occ=0.000000D+00 E= 3.116362D-01 - MO Center= -4.5D-01, -1.4D+00, -5.0D-01, r^2= 1.6D+01 + Vector 79 Occ=0.000000D+00 E= 3.116921D-01 + MO Center= -4.0D-01, -1.4D+00, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.313740 4 H s 33 6.083207 2 H s - 73 -4.804503 5 Li s 69 4.635401 5 Li s - 127 -4.490468 7 Li s 131 4.394273 7 Li s - 32 3.819990 2 H s 52 -3.721531 4 H s - 65 3.208392 5 Li s 123 -3.040641 7 Li s + 53 -7.734196 4 H s 33 7.297821 2 H s + 69 5.138539 5 Li s 131 5.163925 7 Li s + 127 -4.951965 7 Li s 73 -4.822465 5 Li s + 52 -4.574035 4 H s 32 4.261579 2 H s + 65 3.561702 5 Li s 123 -3.384228 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.418549D-01 - MO Center= -3.1D-01, 3.1D-01, -2.0D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.404167D-01 + MO Center= -2.0D-01, 7.9D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.399719 1 Li s 131 -4.577996 7 Li s - 73 -4.338669 5 Li s 102 -3.186364 6 Li s - 10 -3.115513 1 Li s 123 3.073795 7 Li s - 65 2.986040 5 Li s 53 -2.939814 4 H s - 33 -2.909381 2 H s 127 2.801593 7 Li s + 14 10.227290 1 Li s 73 -4.692124 5 Li s + 131 -4.453600 7 Li s 53 -3.682728 4 H s + 33 -3.560842 2 H s 65 2.976422 5 Li s + 123 2.877572 7 Li s 69 2.862266 5 Li s + 127 2.747138 7 Li s 10 -2.645436 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.605233D-01 - MO Center= -8.7D-01, -1.4D+00, -8.9D-01, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.552096D-01 + MO Center= -2.1D-02, 1.0D+00, -1.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.933113 4 H s 14 3.631148 1 Li s - 33 -3.540620 2 H s 102 -2.811203 6 Li s - 6 -2.073328 1 Li s 98 1.878880 6 Li s - 10 -1.392729 1 Li s 69 1.321107 5 Li s - 27 1.231570 1 Li dyy 127 1.235506 7 Li s + 102 9.734609 6 Li s 131 -5.581231 7 Li s + 73 -5.473383 5 Li s 10 -2.652114 1 Li s + 98 -2.109560 6 Li s 65 2.033747 5 Li s + 123 2.021072 7 Li s 26 1.983618 1 Li dxz + 14 1.789080 1 Li s 33 1.705076 2 H s - Vector 82 Occ=0.000000D+00 E= 3.621172D-01 - MO Center= 3.0D-01, 2.2D+00, 4.1D-01, r^2= 2.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.607636D-01 + MO Center= -6.5D-01, -1.2D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.178352 6 Li s 131 -6.967205 7 Li s - 73 -6.359522 5 Li s 98 -2.436841 6 Li s - 103 -2.364600 6 Li px 105 -2.280250 6 Li pz - 10 -2.145837 1 Li s 26 1.820474 1 Li dxz - 123 1.786267 7 Li s 94 -1.770807 6 Li s + 33 3.502178 2 H s 53 3.356520 4 H s + 14 -2.901964 1 Li s 6 1.864061 1 Li s + 10 1.532592 1 Li s 69 -1.351430 5 Li s + 127 -1.345212 7 Li s 98 -1.287951 6 Li s + 27 -1.236322 1 Li dyy 73 1.117046 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.758335D-01 - MO Center= -3.8D-01, -1.3D+00, -3.2D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.772617D-01 + MO Center= -3.2D-01, -1.3D+00, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.222472 1 Li s 131 -3.939347 7 Li s - 73 -3.765555 5 Li s 94 -3.003991 6 Li s - 98 -1.995406 6 Li s 115 1.366058 6 Li dyy - 117 1.119740 6 Li dzz 126 -1.117790 7 Li pz - 10 1.060213 1 Li s 66 -1.060815 5 Li px + 14 7.571743 1 Li s 131 -4.367426 7 Li s + 73 -3.826774 5 Li s 94 -3.074078 6 Li s + 98 -2.180640 6 Li s 115 1.498212 6 Li dyy + 112 1.200973 6 Li dxx 117 1.205846 6 Li dzz + 126 -1.138495 7 Li pz 66 -1.077554 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.787316D-01 - MO Center= -2.9D-01, -1.1D+00, -3.9D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.806504D-01 + MO Center= -1.5D-01, -1.2D+00, -3.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.817513 5 Li s 131 -11.635640 7 Li s - 17 4.692821 1 Li pz 15 -4.596680 1 Li px - 53 -4.073280 4 H s 33 3.816009 2 H s - 65 -2.833503 5 Li s 123 2.793769 7 Li s - 88 1.990221 5 Li dzz 52 -1.883320 4 H s + 73 11.566850 5 Li s 131 -11.392141 7 Li s + 17 4.629575 1 Li pz 15 -4.599478 1 Li px + 53 -4.537618 4 H s 33 4.438890 2 H s + 65 -2.657433 5 Li s 123 2.663813 7 Li s + 32 1.958398 2 H s 52 -1.952544 4 H s - Vector 85 Occ=0.000000D+00 E= 3.896660D-01 - MO Center= 1.3D-01, -8.7D-01, -1.3D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.895873D-01 + MO Center= 5.8D-03, -9.3D-01, 9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.802469 1 Li s 102 -1.471552 6 Li s - 33 1.315214 2 H s 53 0.927532 4 H s - 66 -0.889837 5 Li px 96 0.883422 6 Li py - 92 -0.841957 6 Li py 126 -0.807232 7 Li pz - 52 -0.690675 4 H s 100 -0.594862 6 Li py + 14 2.246023 1 Li s 53 1.399334 4 H s + 33 1.262672 2 H s 102 -0.957458 6 Li s + 96 0.952667 6 Li py 126 -0.870603 7 Li pz + 66 -0.848137 5 Li px 92 -0.776021 6 Li py + 100 -0.578304 6 Li py 131 -0.574124 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.907312D-01 - MO Center= 1.8D-01, -8.7D-01, -6.4D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.914806D-01 + MO Center= 1.0D-01, -5.8D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.979280 6 Li s 14 -2.640892 1 Li s - 94 -1.256445 6 Li s 33 -1.089151 2 H s - 73 -0.906933 5 Li s 105 -0.873014 6 Li pz - 17 -0.833163 1 Li pz 115 0.801110 6 Li dyy - 66 0.762644 5 Li px 103 -0.732575 6 Li px + 102 4.179812 6 Li s 14 -2.312923 1 Li s + 94 -1.533359 6 Li s 73 -1.415462 5 Li s + 33 -1.080591 2 H s 17 -0.935757 1 Li pz + 115 0.935144 6 Li dyy 105 -0.909520 6 Li pz + 98 -0.801018 6 Li s 103 -0.760913 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.925971D-01 - MO Center= -3.1D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.932814D-01 + MO Center= -1.3D-01, -1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.427119 4 H s 33 -1.931194 2 H s - 131 1.929799 7 Li s 73 -1.499171 5 Li s - 102 -0.980129 6 Li s 11 -0.860188 1 Li px - 15 0.843694 1 Li px 31 -0.716611 2 H s - 99 -0.713664 6 Li px 141 0.713488 7 Li dxx + 33 2.701043 2 H s 53 -2.379619 4 H s + 131 -2.281989 7 Li s 73 1.880429 5 Li s + 15 -0.911602 1 Li px 141 -0.825980 7 Li dxx + 11 0.784358 1 Li px 31 0.742606 2 H s + 99 0.745122 6 Li px 17 0.736788 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.053139D-01 - MO Center= 9.9D-01, -1.1D+00, -1.6D+00, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.058609D-01 + MO Center= -4.3D-01, -1.3D+00, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.473515 4 H s 33 2.317429 2 H s - 95 1.839896 6 Li px 112 -1.400634 6 Li dxx - 26 1.382400 1 Li dxz 7 1.248623 1 Li px - 117 -1.240967 6 Li dzz 97 1.164186 6 Li pz - 98 -1.120640 6 Li s 9 1.110059 1 Li pz + 33 2.886415 2 H s 53 2.882541 4 H s + 26 1.880707 1 Li dxz 97 1.822171 6 Li pz + 95 1.707485 6 Li px 117 -1.618433 6 Li dzz + 112 -1.591701 6 Li dxx 7 1.510117 1 Li px + 9 1.514609 1 Li pz 114 -1.420109 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.059973D-01 - MO Center= -1.7D+00, -1.1D+00, 9.1D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.066809D-01 + MO Center= -1.2D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.228403 4 H s 33 2.070264 2 H s - 97 1.756228 6 Li pz 26 1.261793 1 Li dxz - 117 -1.232354 6 Li dzz 125 1.126439 7 Li py - 52 1.062280 4 H s 9 1.025956 1 Li pz - 7 1.017283 1 Li px 98 -1.015163 6 Li s + 67 1.173665 5 Li py 63 -0.929241 5 Li py + 125 -0.919254 7 Li py 95 0.824460 6 Li px + 71 -0.781311 5 Li py 32 0.729414 2 H s + 121 0.730633 7 Li py 127 -0.710570 7 Li s + 73 0.685290 5 Li s 131 -0.687037 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.181282D-01 - MO Center= 1.6D-01, -1.3D+00, 2.8D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.164511D-01 + MO Center= 2.0D-01, -1.5D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.355108 6 Li s 26 -2.832081 1 Li dxz - 53 -2.272251 4 H s 97 -2.258787 6 Li pz - 7 -2.193632 1 Li px 95 -2.114024 6 Li px - 117 2.067745 6 Li dzz 112 2.027630 6 Li dxx - 9 -2.009357 1 Li pz 33 -1.981814 2 H s + 26 2.914187 1 Li dxz 95 2.619389 6 Li px + 33 2.569919 2 H s 97 2.375730 6 Li pz + 53 2.252487 4 H s 102 -2.254477 6 Li s + 112 -2.236107 6 Li dxx 7 2.174363 1 Li px + 9 2.167929 1 Li pz 114 -2.143262 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.277745D-01 - MO Center= -5.1D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.264125D-01 + MO Center= -3.7D-01, -1.4D+00, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.706939 2 H s 53 -3.150005 4 H s - 131 2.869703 7 Li s 73 -2.766236 5 Li s - 95 2.691241 6 Li px 32 2.542885 2 H s - 97 -2.283183 6 Li pz 52 -2.248323 4 H s - 126 1.623213 7 Li pz 66 -1.399197 5 Li px + 33 4.107548 2 H s 53 -4.047421 4 H s + 73 -2.905425 5 Li s 97 -2.848228 6 Li pz + 131 2.769878 7 Li s 32 2.671314 2 H s + 52 -2.630749 4 H s 95 2.568468 6 Li px + 126 1.638783 7 Li pz 66 -1.577316 5 Li px - Vector 92 Occ=0.000000D+00 E= 4.460114D-01 - MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 8.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.461954D-01 + MO Center= -9.4D-01, -1.2D+00, -9.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.508643 4 H s 33 3.091155 2 H s - 26 -2.226231 1 Li dxz 98 -2.052280 6 Li s - 68 -1.632604 5 Li pz 124 -1.558994 7 Li px - 52 1.457323 4 H s 8 1.440848 1 Li py - 88 -1.401341 5 Li dzz 32 1.355474 2 H s + 33 2.679767 2 H s 53 2.691379 4 H s + 26 -2.127473 1 Li dxz 8 1.689448 1 Li py + 98 -1.588683 6 Li s 102 1.533882 6 Li s + 68 -1.392616 5 Li pz 124 -1.335051 7 Li px + 14 -1.271780 1 Li s 88 -1.198121 5 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.569902D-01 - MO Center= -7.1D-01, -1.3D+00, -6.9D-01, r^2= 1.5D+01 + Vector 93 Occ=0.000000D+00 E= 4.578962D-01 + MO Center= -7.2D-01, -1.5D+00, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.050415 4 H s 33 5.378299 2 H s - 98 -3.869709 6 Li s 26 -3.367780 1 Li dxz - 68 -3.209734 5 Li pz 52 3.068296 4 H s - 124 -3.080879 7 Li px 88 -2.860662 5 Li dzz - 141 -2.767825 7 Li dxx 32 2.497117 2 H s + 53 6.195094 4 H s 33 6.150834 2 H s + 98 -4.227964 6 Li s 26 -3.558122 1 Li dxz + 68 -3.169635 5 Li pz 124 -3.059047 7 Li px + 88 -2.820350 5 Li dzz 32 2.747095 2 H s + 141 -2.717812 7 Li dxx 52 2.701982 4 H s - Vector 94 Occ=0.000000D+00 E= 4.582172D-01 - MO Center= 7.3D-01, 4.0D+00, 7.9D-01, r^2= 4.0D+00 + Vector 94 Occ=0.000000D+00 E= 4.631333D-01 + MO Center= 7.0D-01, 4.2D+00, 7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.216026 7 Li s 73 2.032131 5 Li s - 33 1.139198 2 H s 53 0.997199 4 H s - 15 -0.716718 1 Li px 98 -0.700776 6 Li s - 17 0.679548 1 Li pz 141 -0.619147 7 Li dxx - 124 -0.607167 7 Li px 26 -0.597410 1 Li dxz + 131 -2.540361 7 Li s 73 2.514378 5 Li s + 17 0.843134 1 Li pz 15 -0.829355 1 Li px + 76 0.410862 5 Li pz 132 -0.410433 7 Li px + 156 0.405606 8 H pz 47 -0.403471 3 H px + 49 0.403774 3 H pz 154 -0.405123 8 H px - Vector 95 Occ=0.000000D+00 E= 4.766453D-01 - MO Center= -8.1D-01, -1.6D+00, -9.0D-01, r^2= 8.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.765605D-01 + MO Center= -9.0D-01, -1.4D+00, -8.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.107750 2 H s 131 5.066922 7 Li s - 73 -4.951684 5 Li s 52 -4.813496 4 H s - 7 4.171676 1 Li px 9 -3.849428 1 Li pz - 127 -3.264486 7 Li s 69 3.063976 5 Li s - 17 -2.879927 1 Li pz 11 -2.811701 1 Li px + 73 -5.160707 5 Li s 131 5.086805 7 Li s + 32 5.008066 2 H s 52 -5.021158 4 H s + 9 -4.194043 1 Li pz 7 3.861924 1 Li px + 69 3.316875 5 Li s 127 -3.315212 7 Li s + 33 3.064581 2 H s 53 -2.937110 4 H s - Vector 96 Occ=0.000000D+00 E= 4.932057D-01 - MO Center= -6.5D-01, -1.2D+00, -5.8D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.919906D-01 + MO Center= -3.7D-01, -5.2D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.928499 1 Li dzz 24 3.807770 1 Li dxx - 32 -3.491184 2 H s 9 3.207174 1 Li pz - 52 -2.804692 4 H s 7 2.681594 1 Li px - 102 2.669971 6 Li s 98 2.524277 6 Li s - 6 -2.360354 1 Li s 33 -2.188391 2 H s + 98 4.564874 6 Li s 53 -4.257522 4 H s + 33 -4.139595 2 H s 52 -3.348909 4 H s + 24 3.313021 1 Li dxx 29 3.285462 1 Li dzz + 32 -3.099372 2 H s 7 3.031371 1 Li px + 9 2.874838 1 Li pz 94 2.357145 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.030552D-01 - MO Center= 7.2D-01, 3.3D+00, 7.3D-01, r^2= 8.7D+00 + Vector 97 Occ=0.000000D+00 E= 4.981477D-01 + MO Center= 3.8D-01, 2.6D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.538470 6 Li s 53 -5.333770 4 H s - 33 -4.799831 2 H s 102 -3.120998 6 Li s - 52 -2.046082 4 H s 32 -1.719605 2 H s - 97 -1.581742 6 Li pz 14 1.401528 1 Li s - 95 -1.396578 6 Li px 99 -1.340534 6 Li px + 98 3.225096 6 Li s 102 -2.993989 6 Li s + 33 -2.809889 2 H s 53 -2.698251 4 H s + 24 -2.240179 1 Li dxx 29 -2.221749 1 Li dzz + 95 -1.791331 6 Li px 7 -1.737235 1 Li px + 97 -1.696857 6 Li pz 9 -1.610416 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.263679D-01 + MO Center= 3.2D-01, -5.7D-01, 2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.619380 2 H s 52 4.629443 4 H s + 33 4.366590 2 H s 53 4.352881 4 H s + 117 -3.212340 6 Li dzz 112 -3.110050 6 Li dxx + 97 2.997363 6 Li pz 98 -2.934440 6 Li s + 95 2.850721 6 Li px 6 2.181732 1 Li s + + Vector 99 Occ=0.000000D+00 E= 5.285831D-01 + MO Center= -3.2D-01, -1.3D+00, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.549678 7 Li s 131 2.529569 7 Li s + 9 2.497442 1 Li pz 73 -2.478741 5 Li s + 65 -2.403677 5 Li s 88 2.348067 5 Li dzz + 68 2.333421 5 Li pz 7 -2.299936 1 Li px + 141 -2.302924 7 Li dxx 124 -2.240625 7 Li px + + Vector 100 Occ=0.000000D+00 E= 5.354231D-01 + MO Center= 6.2D-01, 3.4D+00, 6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.766412 6 Li s 14 -5.003247 1 Li s + 149 3.561642 8 H s 42 -3.444705 3 H s + 150 -3.016963 8 H s 43 2.841102 3 H s + 33 2.660884 2 H s 53 2.670901 4 H s + 52 2.517005 4 H s 32 2.448250 2 H s + + Vector 101 Occ=0.000000D+00 E= 5.995252D-01 + MO Center= 9.2D-02, -1.6D+00, -1.3D-03, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.378567 2 H s 52 -7.401480 4 H s + 97 -2.819862 6 Li pz 95 2.756685 6 Li px + 123 -2.389897 7 Li s 65 2.349937 5 Li s + 68 2.247714 5 Li pz 124 -2.165209 7 Li px + 117 1.466422 6 Li dzz 112 -1.452507 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.172536D-01 + MO Center= -6.6D-02, -1.6D+00, 2.4D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.411626 2 H s 52 6.017433 4 H s + 94 -4.941997 6 Li s 6 -3.406317 1 Li s + 124 -2.548140 7 Li px 68 -2.480064 5 Li pz + 24 2.328418 1 Li dxx 29 2.309284 1 Li dzz + 95 2.093124 6 Li px 97 1.969101 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.784826D-01 + MO Center= 2.6D-02, -1.2D+00, 3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.852361 2 H s 52 -2.755867 4 H s + 73 2.028683 5 Li s 131 -1.996739 7 Li s + 123 -1.098055 7 Li s 65 1.050940 5 Li s + 17 0.992738 1 Li pz 15 -0.970274 1 Li px + 95 0.953725 6 Li px 97 -0.955359 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.119191D-01 + MO Center= 5.7D-02, -1.2D+00, 2.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.647183 2 H s 52 2.655921 4 H s + 94 -2.451402 6 Li s 14 -1.600990 1 Li s + 68 -1.179273 5 Li pz 124 -1.148029 7 Li px + 97 1.133041 6 Li pz 95 1.106265 6 Li px + 123 -1.005515 7 Li s 53 0.988930 4 H s + + Vector 105 Occ=0.000000D+00 E= 7.603443D-01 + MO Center= -3.5D-01, -1.5D+00, -3.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.023230 2 H s 52 -2.804855 4 H s + 9 -1.884290 1 Li pz 7 1.872371 1 Li px + 24 1.440276 1 Li dxx 29 -1.355974 1 Li dzz + 95 0.995249 6 Li px 97 -0.902495 6 Li pz + 57 0.888449 4 H px 39 -0.878192 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.124599D-01 + MO Center= 2.1D-01, -1.3D+00, 1.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.989954 6 Li dxx 117 0.991633 6 Li dzz + 95 0.958926 6 Li px 33 0.921739 2 H s + 97 -0.911497 6 Li pz 32 0.852655 2 H s + 65 -0.828908 5 Li s 52 -0.810089 4 H s + 59 -0.803546 4 H pz 37 0.795751 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.181185D-01 + MO Center= -1.4D-01, -1.2D+00, -1.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.353060 4 H s 32 -2.326359 2 H s + 6 2.295753 1 Li s 33 1.839247 2 H s + 53 1.809961 4 H s 98 -1.701248 6 Li s + 102 1.665485 6 Li s 7 1.138018 1 Li px + 9 1.110535 1 Li pz 14 -1.059881 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.285640D-01 + MO Center= 7.0D-01, 4.2D+00, 7.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.921663 6 Li s 98 -1.207800 6 Li s + 131 -0.886098 7 Li s 73 -0.865993 5 Li s + 148 -0.744952 8 H s 53 0.737882 4 H s + 33 0.733252 2 H s 41 -0.726230 3 H s + 42 0.647139 3 H s 47 0.650095 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.505861D-01 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.846435 3 H px 49 -0.847999 3 H pz + 154 -0.845436 8 H px 156 0.846713 8 H pz + 73 -0.216198 5 Li s 131 0.204133 7 Li s + 69 -0.130686 5 Li s 127 0.127528 7 Li s + 17 -0.119157 1 Li pz 15 0.117253 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.522656D-01 + MO Center= 7.3D-01, 4.4D+00, 7.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 -1.197617 8 H py 48 1.191288 3 H py + 98 -0.685770 6 Li s 14 -0.511040 1 Li s + 10 0.449702 1 Li s 33 0.431533 2 H s + 53 0.423137 4 H s 73 0.279773 5 Li s + 131 0.268060 7 Li s 94 -0.216799 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.898740D-01 + MO Center= -1.2D-01, -1.3D+00, -6.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.569074 7 Li s 65 1.515684 5 Li s + 94 -1.284860 6 Li s 33 -1.050965 2 H s + 53 -1.027056 4 H s 115 1.031194 6 Li dyy + 127 0.999482 7 Li s 69 0.931280 5 Li s + 98 -0.849757 6 Li s 37 0.700714 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.117198D+00 + MO Center= -6.4D-01, -1.2D+00, -4.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.943499 5 Li dxy 139 -0.943466 7 Li dyz + 136 -0.609016 7 Li dxy 81 0.573700 5 Li dyz + 145 0.436078 7 Li dyz 84 -0.432432 5 Li dxy + 137 0.397434 7 Li dxz 110 -0.365799 6 Li dyz + 107 0.358109 6 Li dxy 140 0.347995 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.123476D+00 + MO Center= -3.5D-01, -1.2D+00, -5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.088311 1 Li s 78 1.084156 5 Li dxy + 14 -1.068131 1 Li s 139 0.965441 7 Li dyz + 53 -0.796270 4 H s 102 0.764132 6 Li s + 33 -0.611949 2 H s 81 0.529169 5 Li dyz + 84 -0.517568 5 Li dxy 136 0.519513 7 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.128148D+00 + MO Center= -2.6D+00, -1.2D+00, 1.4D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.520219 2 H s 73 -1.268262 5 Li s + 94 -1.243059 6 Li s 137 -1.060494 7 Li dxz + 98 -1.027544 6 Li s 139 -0.992063 7 Li dyz + 32 0.772193 2 H s 95 0.732604 6 Li px + 102 0.703015 6 Li s 140 -0.643813 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.129011D+00 + MO Center= 1.4D+00, -1.2D+00, -2.6D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.397402 4 H s 131 -1.365852 7 Li s + 79 -1.104439 5 Li dxz 94 -1.030984 6 Li s + 78 -0.915335 5 Li dxy 98 -0.805768 6 Li s + 97 0.676777 6 Li pz 85 0.666635 5 Li dxz + 77 -0.660365 5 Li dxx 73 0.655997 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.138539D+00 + MO Center= 6.5D-01, -1.3D+00, 5.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.246285 6 Li dyz 107 1.220351 6 Li dxy + 102 1.163219 6 Li s 53 1.132509 4 H s + 33 1.072309 2 H s 94 -1.011300 6 Li s + 116 -0.757371 6 Li dyz 52 0.746371 4 H s + 113 -0.749643 6 Li dxy 32 0.731179 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.145585D+00 + MO Center= -4.1D-01, -1.2D+00, -5.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.137810 1 Li s 14 -3.587804 1 Li s + 10 1.929901 1 Li s 73 1.616063 5 Li s + 131 1.535240 7 Li s 27 -1.335728 1 Li dyy + 94 1.009484 6 Li s 79 -0.913173 5 Li dxz + 85 0.832174 5 Li dxz 137 -0.833960 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.148134D+00 + MO Center= 4.5D-01, -1.3D+00, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.365848 6 Li s 6 -3.693214 1 Li s + 65 2.411339 5 Li s 123 2.298091 7 Li s + 14 2.103400 1 Li s 98 2.050126 6 Li s + 102 -2.012764 6 Li s 33 -1.833451 2 H s + 53 -1.673435 4 H s 115 -1.640082 6 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.153192D+00 + MO Center= 1.4D-02, -1.3D+00, 3.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.565555 4 H s 33 -1.370990 2 H s + 107 -0.952759 6 Li dxy 110 0.905280 6 Li dyz + 52 0.881182 4 H s 32 -0.843976 2 H s + 123 -0.742186 7 Li s 97 0.617654 6 Li pz + 144 0.598391 7 Li dyy 127 0.594415 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.162964D+00 + MO Center= -1.1D-01, -1.2D+00, -3.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.272944 4 H s 33 3.197130 2 H s + 65 2.586726 5 Li s 123 -2.507169 7 Li s + 32 2.064239 2 H s 52 -2.067732 4 H s + 69 1.517170 5 Li s 127 -1.440584 7 Li s + 97 -1.170887 6 Li pz 95 1.144483 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.170575D+00 + MO Center= -2.0D-01, -1.2D+00, -9.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.772308 1 Li s 33 -1.503151 2 H s + 53 -1.430525 4 H s 123 1.380300 7 Li s + 98 1.318904 6 Li s 65 1.241736 5 Li s + 136 1.059470 7 Li dxy 14 -1.040776 1 Li s + 81 1.030984 5 Li dyz 108 0.995265 6 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.177689D+00 + MO Center= -4.9D-01, -1.3D+00, 7.8D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.492021 1 Li s 94 -1.634956 6 Li s + 108 1.399281 6 Li dxz 123 1.344789 7 Li s + 114 -1.188177 6 Li dxz 14 -0.961245 1 Li s + 102 0.842878 6 Li s 136 -0.832693 7 Li dxy + 95 0.767218 6 Li px 65 0.708369 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.178539D+00 + MO Center= 5.4D-01, -1.2D+00, -7.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.037813 5 Li dyz 65 0.945391 5 Li s + 110 -0.852071 6 Li dyz 107 0.750237 6 Li dxy + 73 -0.717148 5 Li s 131 0.715182 7 Li s + 6 0.709354 1 Li s 136 0.660170 7 Li dxy + 9 0.564845 1 Li pz 87 0.553514 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.189923D+00 + MO Center= -6.8D-01, -1.2D+00, -7.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.410407 5 Li s 123 -2.323910 7 Li s + 73 -1.789822 5 Li s 131 1.733881 7 Li s + 69 1.585667 5 Li s 127 -1.551696 7 Li s + 13 0.979694 1 Li pz 11 -0.968789 1 Li px + 85 -0.853948 5 Li dxz 86 -0.853760 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196733D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.004016 1 Li s 19 1.222116 1 Li dxy + 22 1.199110 1 Li dyz 27 -0.894387 1 Li dyy + 33 -0.886602 2 H s 53 -0.863412 4 H s + 94 -0.838922 6 Li s 32 -0.825433 2 H s + 52 -0.778679 4 H s 65 0.762720 5 Li s + + Vector 126 Occ=0.000000D+00 E= 1.206989D+00 + MO Center= -9.3D-01, -1.5D+00, -9.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.544389 6 Li s 6 -3.125255 1 Li s + 10 -1.765367 1 Li s 112 -1.693861 6 Li dxx + 117 -1.697770 6 Li dzz 115 -1.686575 6 Li dyy + 27 1.436143 1 Li dyy 26 -1.409198 1 Li dxz + 65 -1.395627 5 Li s 123 -1.315539 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.243167D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.294408 1 Li dyz 19 1.279834 1 Li dxy + 123 -1.192338 7 Li s 65 1.067901 5 Li s + 28 0.968052 1 Li dyz 25 -0.958025 1 Li dxy + 33 0.758009 2 H s 131 0.711665 7 Li s + 73 -0.661332 5 Li s 53 -0.657955 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.278771D+00 + MO Center= -9.1D-01, -1.5D+00, -9.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.708719 5 Li s 131 -1.599184 7 Li s + 17 0.955011 1 Li pz 15 -0.949734 1 Li px + 52 0.883402 4 H s 23 0.826631 1 Li dzz + 18 -0.813422 1 Li dxx 32 -0.749602 2 H s + 33 0.737595 2 H s 19 -0.624047 1 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.324015D+00 + MO Center= -8.4D-01, -1.4D+00, -8.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.290880 5 Li s 123 4.278719 7 Li s + 14 4.096738 1 Li s 6 -3.206757 1 Li s + 94 -2.354329 6 Li s 131 -1.776354 7 Li s + 73 -1.713479 5 Li s 27 1.578077 1 Li dyy + 26 1.513887 1 Li dxz 20 -1.201546 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.341587D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.508025 3 H s 148 -6.506736 8 H s + 47 2.849968 3 H px 49 2.846890 3 H pz + 154 2.850826 8 H px 156 2.847747 8 H pz + 14 1.513145 1 Li s 102 -1.489536 6 Li s + 149 -1.053134 8 H s 42 1.046687 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.406529D+00 + MO Center= -2.5D-01, -1.4D+00, -4.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.831032 5 Li s 123 5.368042 7 Li s + 94 -2.734491 6 Li s 83 -2.256563 5 Li dxx + 86 -2.129575 5 Li dyy 146 -2.078965 7 Li dzz + 88 -1.982171 5 Li dzz 144 -1.964892 7 Li dyy + 141 -1.823798 7 Li dxx 98 -1.755494 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.450451D+00 + MO Center= -2.9D-01, -1.3D+00, -2.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.723823 7 Li s 65 9.776741 5 Li s + 146 3.862494 7 Li dzz 141 3.792403 7 Li dxx + 144 3.627472 7 Li dyy 83 -3.520753 5 Li dxx + 88 -3.471928 5 Li dzz 86 -3.301250 5 Li dyy + 135 2.202710 7 Li dxx 82 -2.018533 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.500181D+00 + MO Center= -3.9D-01, -1.3D+00, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.099304 5 Li s 123 11.486388 7 Li s + 6 8.236732 1 Li s 94 7.556649 6 Li s + 88 -4.726991 5 Li dzz 141 -4.494602 7 Li dxx + 83 -4.090449 5 Li dxx 86 -4.087854 5 Li dyy + 33 3.916681 2 H s 53 3.893069 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.533595D+00 + MO Center= 4.7D-01, -1.3D+00, 4.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.765961 6 Li s 65 -6.922846 5 Li s + 112 -6.694061 6 Li dxx 117 -6.676627 6 Li dzz + 123 -6.683632 7 Li s 6 6.037826 1 Li s + 115 -6.031847 6 Li dyy 109 -3.544775 6 Li dyy + 90 -3.287353 6 Li s 106 -2.904143 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.535844D+00 + MO Center= -4.4D-01, -1.2D+00, -3.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.281767 7 Li s 65 12.101704 5 Li s + 141 4.418709 7 Li dxx 88 -4.353248 5 Li dzz + 146 4.115487 7 Li dzz 83 -4.046435 5 Li dxx + 144 3.892700 7 Li dyy 86 -3.837163 5 Li dyy + 138 2.311768 7 Li dyy 80 -2.269224 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.620416D+00 + MO Center= -7.5D-01, -1.5D+00, -7.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.137445 1 Li s 94 -8.242068 6 Li s + 24 -7.648541 1 Li dxx 29 -7.663622 1 Li dzz + 27 -6.460734 1 Li dyy 21 -3.926717 1 Li dyy + 112 3.658639 6 Li dxx 117 3.662527 6 Li dzz + 2 -3.633087 1 Li s 18 -3.251466 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.242692D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.786930 6 Li s 41 -1.450285 3 H s + 148 -1.394126 8 H s 40 1.129179 3 H s + 147 1.114920 8 H s 42 1.026412 3 H s + 149 1.014505 8 H s 131 -0.841953 7 Li s + 73 -0.829724 5 Li s 98 -0.833762 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.367612D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.719669 8 H s 41 3.696414 3 H s + 102 3.042914 6 Li s 14 -2.044736 1 Li s + 149 2.010662 8 H s 42 -1.981404 3 H s + 150 -1.447782 8 H s 43 1.393499 3 H s + 147 1.106843 8 H s 40 -1.090146 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.413973D+00 + MO Center= 1.8D-01, -1.4D+00, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.715088 4 H s 32 4.190505 2 H s + 51 -2.294351 4 H s 31 -2.025696 2 H s + 68 -1.398739 5 Li pz 50 1.256418 4 H s + 124 -1.238100 7 Li px 97 1.159137 6 Li pz + 30 1.104844 2 H s 117 -1.084655 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.433873D+00 + MO Center= -9.0D-02, -1.4D+00, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.770457 2 H s 52 -4.132609 4 H s + 31 -2.268398 2 H s 51 1.981097 4 H s + 95 1.451303 6 Li px 97 -1.305616 6 Li pz + 124 -1.263336 7 Li px 30 1.252278 2 H s + 50 -1.098482 4 H s 68 1.085835 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.234252D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.728447 6 Li s 41 -0.555367 3 H s + 148 -0.547949 8 H s 44 -0.521766 3 H px + 46 -0.521218 3 H pz 151 0.522461 8 H px + 153 0.521884 8 H pz 47 0.387595 3 H px + 154 -0.389278 8 H px 49 0.387180 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541518D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.989003 7 Li s 73 0.977992 5 Li s + 44 0.590200 3 H px 46 -0.591092 3 H pz + 151 0.589323 8 H px 153 -0.590162 8 H pz + 17 0.364306 1 Li pz 15 -0.358770 1 Li px + 47 -0.283904 3 H px 49 0.284370 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560817D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.212311 6 Li s 33 -0.897696 2 H s + 53 -0.883435 4 H s 45 -0.837773 3 H py + 152 -0.834408 8 H py 48 0.411931 3 H py + 155 0.409531 8 H py 99 -0.311421 6 Li px + 101 -0.308884 6 Li pz 94 0.304993 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.702418D+00 + MO Center= 2.7D-02, -1.4D+00, 3.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.884426 2 H py 55 -0.872885 4 H py + 38 -0.560656 2 H py 58 0.551913 4 H py + 32 -0.462458 2 H s 52 0.464399 4 H s + 73 -0.349897 5 Li s 131 0.345415 7 Li s + 53 0.300940 4 H s 33 -0.291251 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.728557D+00 + MO Center= 5.6D-02, -1.4D+00, 1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.890625 4 H py 35 0.880215 2 H py + 32 -0.593960 2 H s 52 -0.590066 4 H s + 58 -0.580880 4 H py 38 -0.575502 2 H py + 33 -0.505930 2 H s 53 -0.503195 4 H s + 14 0.437546 1 Li s 68 0.305338 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.822967D+00 + MO Center= 2.1D-01, -1.4D+00, -2.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.495133 1 Li s 54 -0.930011 4 H px + 36 -0.740047 2 H pz 57 0.696613 4 H px + 7 0.641088 1 Li px 10 -0.596056 1 Li s + 52 -0.592162 4 H s 39 0.555087 2 H pz + 9 0.492371 1 Li pz 102 0.450389 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.833615D+00 + MO Center= -1.9D-01, -1.4D+00, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.978805 2 H pz 54 -0.808201 4 H px + 32 0.803791 2 H s 39 -0.741161 2 H pz + 52 -0.722149 4 H s 9 -0.709500 1 Li pz + 131 0.666382 7 Li s 73 -0.642163 5 Li s + 57 0.610289 4 H px 7 0.579162 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.845662D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.641576 3 H px 46 -0.642496 3 H pz + 151 -0.642152 8 H px 153 0.643109 8 H pz + 47 -0.466153 3 H px 49 0.466814 3 H pz + 154 0.466157 8 H px 156 -0.466857 8 H pz + 73 0.097540 5 Li s 131 -0.092409 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846703D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.906222 3 H py 152 -0.909104 8 H py + 48 -0.659634 3 H py 155 0.661003 8 H py + 10 -0.167568 1 Li s 98 0.164741 6 Li s + 14 0.135881 1 Li s 73 -0.116811 5 Li s + 131 -0.115494 7 Li s 102 0.098240 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.993753D+00 + MO Center= 5.4D-01, -1.4D+00, -5.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.481943 5 Li s 56 -1.096157 4 H pz + 59 0.995325 4 H pz 123 -0.846210 7 Li s + 94 -0.693509 6 Li s 34 0.682706 2 H px + 37 -0.624900 2 H px 86 -0.439250 5 Li dyy + 131 0.381644 7 Li s 83 -0.364042 5 Li dxx + + Vector 151 Occ=0.000000D+00 E= 4.001485D+00 + MO Center= -4.4D-01, -1.4D+00, 5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.670299 6 Li s 123 -1.540520 7 Li s + 34 1.026471 2 H px 37 -0.938646 2 H px + 65 -0.931267 5 Li s 115 -0.749553 6 Li dyy + 117 -0.615069 6 Li dzz 56 0.570581 4 H pz + 6 0.528801 1 Li s 112 -0.522576 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.314843D+00 + MO Center= -2.4D-01, -1.3D+00, -1.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.070712 6 Li s 123 2.980389 7 Li s + 65 2.921033 5 Li s 6 -1.532440 1 Li s + 89 -0.917664 6 Li s 118 -0.876953 7 Li s + 60 -0.855399 5 Li s 144 -0.733956 7 Li dyy + 33 -0.726454 2 H s 86 -0.719612 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337424D+00 + MO Center= -6.7D-01, -1.2D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.327368 5 Li s 123 -3.292686 7 Li s + 60 -1.141297 5 Li s 118 1.132484 7 Li s + 73 0.973453 5 Li s 131 -0.970063 7 Li s + 61 0.905411 5 Li s 119 -0.899819 7 Li s + 83 -0.843006 5 Li dxx 86 -0.843761 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369812D+00 + MO Center= -7.8D-01, -1.4D+00, -8.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.386518 1 Li s 65 1.562896 5 Li s + 123 1.511514 7 Li s 1 -1.261419 1 Li s + 2 1.036005 1 Li s 102 -0.980066 6 Li s + 27 -0.856346 1 Li dyy 24 -0.801915 1 Li dxx + 29 -0.801237 1 Li dzz 18 -0.771530 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.425534D+00 + MO Center= 1.7D-01, -1.4D+00, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.709881 6 Li s 6 2.615231 1 Li s + 89 -1.210002 6 Li s 90 1.077427 6 Li s + 1 -0.839885 1 Li s 106 -0.729781 6 Li dxx + 111 -0.725300 6 Li dzz 27 -0.687271 1 Li dyy + 24 -0.672864 1 Li dxx 29 -0.669905 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.041117D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641401 3 H s 148 -1.640458 8 H s + 102 -0.949165 6 Li s 47 0.940438 3 H px + 49 0.939427 3 H pz 154 0.940128 8 H px + 156 0.939099 8 H pz 44 -0.826459 3 H px + 46 -0.825569 3 H pz 151 -0.826075 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782829D+00 - MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782412D+00 + MO Center= -3.0D+00, -1.2D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586937 5 Li s 61 0.437161 5 Li s + 118 0.586939 7 Li s 119 0.437118 7 Li s + 123 0.071526 7 Li s 131 -0.054539 7 Li s + 33 0.042391 2 H s 141 -0.037753 7 Li dxx + 146 -0.033897 7 Li dzz 144 -0.031906 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781439D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781838D+00 + MO Center= 1.6D+00, -1.1D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586926 7 Li s 119 0.437171 7 Li s + 60 0.586941 5 Li s 61 0.437102 5 Li s + 65 0.071842 5 Li s 73 -0.053850 5 Li s + 53 0.041089 4 H s 88 -0.037978 5 Li dzz + 83 -0.033874 5 Li dxx 86 -0.031925 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.769928D+00 - MO Center= 9.7D-01, -9.4D-01, 9.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770110D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587305 6 Li s 90 0.434802 6 Li s + 89 0.587319 6 Li s 90 0.434615 6 Li s + 94 0.076909 6 Li s 112 -0.044196 6 Li dxx + 117 -0.044128 6 Li dzz 33 0.038419 2 H s + 53 0.037408 4 H s 115 -0.036800 6 Li dyy + 102 -0.029098 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752170D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752758D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587353 1 Li s 2 0.433076 1 Li s + 1 0.587364 1 Li s 2 0.433070 1 Li s + 6 0.100194 1 Li s 29 -0.048853 1 Li dzz + 24 -0.048592 1 Li dxx 14 -0.041953 1 Li s + 27 -0.040902 1 Li dyy 10 0.027220 1 Li s + 98 -0.025321 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.436602D-01 - MO Center= 8.2D-01, 4.3D+00, 8.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.390020D-01 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246651 3 H s 148 0.246964 8 H s - 102 0.197647 6 Li s 42 0.195871 3 H s - 40 0.182127 3 H s 149 0.182843 8 H s - 147 0.181685 8 H s + 41 0.247290 3 H s 148 0.247347 8 H s + 42 0.189320 3 H s 149 0.185046 8 H s + 40 0.182136 3 H s 147 0.181953 8 H s + 102 0.102527 6 Li s 98 0.048425 6 Li s + 73 -0.043285 5 Li s 131 -0.041324 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.888404D-01 - MO Center= 4.4D-03, -1.3D+00, -5.0D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.892830D-01 + MO Center= -5.9D-02, -1.4D+00, 5.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.332537 4 H s 32 0.321774 2 H s - 6 0.169461 1 Li s 51 0.168420 4 H s - 31 0.165128 2 H s 94 0.161793 6 Li s + 32 0.346478 2 H s 52 0.322598 4 H s + 31 0.171614 2 H s 6 0.169607 1 Li s + 51 0.160939 4 H s 94 0.154036 6 Li s + 30 0.118986 2 H s 50 0.111803 4 H s + 123 0.090710 7 Li s 65 0.086673 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.614771D-01 - MO Center= -3.1D-02, -1.3D+00, -4.3D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.623768D-01 + MO Center= 7.1D-02, -1.4D+00, -6.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.355508 2 H s 52 -0.350844 4 H s - 31 0.188293 2 H s 51 -0.184916 4 H s + 52 -0.369390 4 H s 32 0.353177 2 H s + 51 -0.190665 4 H s 31 0.181582 2 H s + 65 -0.136499 5 Li s 123 0.128893 7 Li s + 50 -0.127546 4 H s 30 0.121233 2 H s + 61 0.059009 5 Li s 119 -0.056374 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.586524D-01 - MO Center= 2.1D-02, -1.2D+00, -2.1D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.584744D-01 + MO Center= -1.5D+00, -1.0D+00, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.527583 5 Li s 65 0.492024 5 Li s - 127 0.369487 7 Li s 123 0.333419 7 Li s - 102 -0.279559 6 Li s 73 0.263244 5 Li s - 53 -0.248620 4 H s 68 -0.220627 5 Li pz - 33 -0.159209 2 H s + 127 0.496707 7 Li s 123 0.456383 7 Li s + 69 0.416481 5 Li s 65 0.379078 5 Li s + 102 -0.284295 6 Li s 33 -0.234509 2 H s + 131 0.209594 7 Li s 124 -0.197980 7 Li px + 53 -0.186263 4 H s 68 -0.162653 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.553550D-01 - MO Center= -2.0D+00, -1.2D+00, 9.8D-02, r^2= 2.1D+01 + Vector 9 Occ=0.000000D+00 E=-1.554370D-01 + MO Center= -3.8D-01, -1.0D+00, -1.4D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.559779 7 Li s 123 0.486800 7 Li s - 127 0.486425 7 Li s 73 -0.478724 5 Li s - 65 -0.333788 5 Li s 69 -0.318718 5 Li s - 33 -0.266760 2 H s 124 -0.241846 7 Li px - 15 0.222494 1 Li px 17 -0.213056 1 Li pz + 73 0.575852 5 Li s 131 -0.555069 7 Li s + 65 0.453629 5 Li s 69 0.454374 5 Li s + 123 -0.380129 7 Li s 127 -0.378187 7 Li s + 53 -0.250455 4 H s 17 0.242160 1 Li pz + 15 -0.228849 1 Li px 68 -0.224462 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.439603D-01 - MO Center= 1.6D+00, -7.4D-01, 1.6D+00, r^2= 9.0D+00 + Vector 10 Occ=0.000000D+00 E=-1.447670D-01 + MO Center= 1.7D+00, -1.3D+00, 1.7D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.655752 6 Li s 14 -0.509942 1 Li s - 102 0.411518 6 Li s 94 0.309064 6 Li s - 10 -0.199451 1 Li s 6 -0.192980 1 Li s - 99 0.167764 6 Li px 101 0.157547 6 Li pz + 98 0.774036 6 Li s 14 -0.511537 1 Li s + 102 0.404716 6 Li s 10 -0.268404 1 Li s + 94 0.263501 6 Li s 6 -0.178753 1 Li s + 97 0.141573 6 Li pz 95 0.138371 6 Li px + 33 -0.135130 2 H s 101 0.128186 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.255607D-01 - MO Center= -4.0D-01, -2.3D+00, -5.0D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.261057D-01 + MO Center= -5.1D-01, -2.3D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.721137 1 Li s 10 0.524396 1 Li s - 102 -0.338283 6 Li s 98 0.307872 6 Li s - 53 -0.266246 4 H s 33 -0.264710 2 H s - 100 -0.209004 6 Li py 71 -0.182845 5 Li py - 129 -0.170462 7 Li py 131 -0.161730 7 Li s + 14 0.742501 1 Li s 10 0.569590 1 Li s + 102 -0.299163 6 Li s 100 -0.247794 6 Li py + 53 -0.231482 4 H s 98 0.214620 6 Li s + 33 -0.211853 2 H s 73 -0.201103 5 Li s + 131 -0.172400 7 Li s 129 -0.167166 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.214932D-01 - MO Center= -8.2D-01, -8.1D-01, -9.0D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.217305D-01 + MO Center= -8.1D-01, -7.2D-01, -7.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.813060 1 Li s 10 0.713489 1 Li s - 131 -0.426512 7 Li s 73 -0.385885 5 Li s - 100 0.230113 6 Li py 70 -0.188773 5 Li px - 130 -0.176976 7 Li pz 53 -0.163370 4 H s - 33 -0.156672 2 H s 6 0.152814 1 Li s + 14 0.872120 1 Li s 10 0.635780 1 Li s + 73 -0.414000 5 Li s 131 -0.392286 7 Li s + 33 -0.222526 2 H s 53 -0.216161 4 H s + 100 0.195849 6 Li py 6 0.178614 1 Li s + 130 -0.171154 7 Li pz 70 -0.167617 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.082359D-01 - MO Center= 1.9D-02, -9.2D-01, -2.7D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081480D-01 + MO Center= 7.6D-02, -1.1D+00, 6.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.652141 4 H s 33 0.623140 2 H s - 101 -0.422072 6 Li pz 99 0.414913 6 Li px - 70 0.269024 5 Li px 130 -0.262445 7 Li pz - 71 0.207388 5 Li py 129 -0.198319 7 Li py + 33 0.641501 2 H s 53 -0.631774 4 H s + 99 0.417808 6 Li px 101 -0.417044 6 Li pz + 70 0.287772 5 Li px 130 -0.284354 7 Li pz + 73 0.185602 5 Li s 128 -0.185331 7 Li px + 131 -0.183124 7 Li s 72 0.173953 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.032040D-01 - MO Center= -5.9D-01, -1.5D+00, -5.9D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.035199D-01 + MO Center= -5.7D-01, -1.4D+00, -6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.448856 5 Li py 129 -0.441054 7 Li py - 73 -0.331360 5 Li s 131 0.324011 7 Li s - 70 -0.215632 5 Li px 130 0.212498 7 Li pz - 17 -0.173415 1 Li pz 15 0.172348 1 Li px - 67 0.169662 5 Li py 125 -0.167734 7 Li py + 71 0.474796 5 Li py 129 -0.473619 7 Li py + 125 -0.176525 7 Li py 67 0.175544 5 Li py + 70 -0.146446 5 Li px 130 0.143488 7 Li pz + 101 0.136042 6 Li pz 99 -0.130436 6 Li px + 127 -0.104388 7 Li s 69 0.100475 5 Li s - Vector 15 Occ=0.000000D+00 E=-8.939896D-02 - MO Center= 3.2D-01, -7.0D-01, 3.4D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.046825D-02 + MO Center= 5.8D-01, -7.8D-01, 5.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.205462 2 H s 53 1.195434 4 H s - 100 0.853113 6 Li py 43 -0.823032 3 H s - 150 0.702891 8 H s 98 -0.606549 6 Li s - 102 -0.591410 6 Li s 69 -0.450179 5 Li s - 127 -0.414891 7 Li s 72 -0.372394 5 Li pz + 102 -2.106482 6 Li s 14 1.962915 1 Li s + 100 -0.923654 6 Li py 43 0.738288 3 H s + 150 -0.653638 8 H s 12 0.419636 1 Li py + 98 0.385173 6 Li s 104 -0.357660 6 Li py + 15 0.328054 1 Li px 103 0.323119 6 Li px - Vector 16 Occ=0.000000D+00 E=-8.758697D-02 - MO Center= 3.3D-01, -6.9D-01, 3.8D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.784812D-02 + MO Center= 1.3D-01, -9.1D-01, 7.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.298311 1 Li s 102 -2.088657 6 Li s - 98 0.655228 6 Li s 100 -0.588890 6 Li py - 103 0.434725 6 Li px 12 0.421763 1 Li py - 72 -0.423203 5 Li pz 69 -0.416615 5 Li s - 128 -0.414076 7 Li px 105 0.408401 6 Li pz + 102 1.779160 6 Li s 33 -1.221448 2 H s + 53 -1.220739 4 H s 14 -1.184053 1 Li s + 127 0.605219 7 Li s 69 0.599492 5 Li s + 128 0.571176 7 Li px 72 0.565223 5 Li pz + 101 -0.428441 6 Li pz 99 -0.422978 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.641434D-02 - MO Center= 4.7D-01, -9.4D-01, 3.8D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.619803D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.813937 7 Li s 73 1.788791 5 Li s - 53 -1.387335 4 H s 33 1.371246 2 H s - 101 -0.828962 6 Li pz 99 0.800981 6 Li px - 17 0.650131 1 Li pz 15 -0.629653 1 Li px - 70 -0.550106 5 Li px 130 0.523867 7 Li pz + 131 -2.575172 7 Li s 73 2.422020 5 Li s + 53 -1.445386 4 H s 33 1.407563 2 H s + 17 0.868500 1 Li pz 15 -0.830149 1 Li px + 101 -0.822156 6 Li pz 99 0.796648 6 Li px + 130 0.572838 7 Li pz 134 0.575338 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.219437D-02 - MO Center= -8.1D-02, -4.5D-01, -6.5D-02, r^2= 3.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.359676D-02 + MO Center= -4.6D-02, -8.6D-01, -7.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.414125 1 Li s 73 -2.792287 5 Li s - 131 -2.755936 7 Li s 102 2.731006 6 Li s - 76 -0.750483 5 Li pz 132 -0.740161 7 Li px - 12 -0.630945 1 Li py 104 0.577746 6 Li py - 103 -0.568834 6 Li px 13 0.556623 1 Li pz + 102 3.506413 6 Li s 73 -2.917599 5 Li s + 131 -2.757122 7 Li s 14 2.693050 1 Li s + 12 -0.754994 1 Li py 76 -0.758364 5 Li pz + 132 -0.722650 7 Li px 103 -0.648175 6 Li px + 105 -0.628261 6 Li pz 150 0.624606 8 H s - Vector 19 Occ=0.000000D+00 E=-7.214808D-02 - MO Center= 5.5D-01, 2.6D-01, 5.4D-01, r^2= 3.2D+01 + Vector 19 Occ=0.000000D+00 E=-7.018294D-02 + MO Center= -5.8D-01, -6.3D-01, -5.8D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.174326 1 Li s 102 -4.453382 6 Li s - 43 1.303248 3 H s 150 -1.282732 8 H s - 17 0.976447 1 Li pz 15 0.951265 1 Li px - 131 -0.861913 7 Li s 73 -0.747556 5 Li s - 33 -0.722579 2 H s 16 0.715424 1 Li py + 14 7.393093 1 Li s 102 -4.191627 6 Li s + 73 -1.349958 5 Li s 15 1.265955 1 Li px + 131 -1.227078 7 Li s 17 1.203217 1 Li pz + 43 0.922995 3 H s 33 -0.879468 2 H s + 53 -0.869232 4 H s 150 -0.825779 8 H s - Vector 20 Occ=0.000000D+00 E=-6.782530D-02 - MO Center= 5.2D-01, -2.2D-01, 5.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.622292D-02 + MO Center= 1.6D+00, -1.8D-01, 1.6D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.597520 6 Li s 98 -1.007410 6 Li s - 131 -0.917044 7 Li s 12 0.833408 1 Li py - 14 -0.800794 1 Li s 73 -0.761386 5 Li s - 150 0.520565 8 H s 129 -0.481630 7 Li py - 71 -0.474668 5 Li py 16 0.457292 1 Li py + 102 7.461826 6 Li s 14 -5.867684 1 Li s + 150 0.986911 8 H s 103 -0.940644 6 Li px + 105 -0.937388 6 Li pz 43 -0.850979 3 H s + 10 -0.837020 1 Li s 17 -0.777958 1 Li pz + 15 -0.747537 1 Li px 12 0.613776 1 Li py - Vector 21 Occ=0.000000D+00 E=-6.136404D-02 - MO Center= 1.4D-01, -1.2D+00, 7.8D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.176374D-02 + MO Center= -1.7D-01, -9.0D-02, -1.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.120199 1 Li s 98 2.117464 6 Li s - 131 -1.771039 7 Li s 73 -1.759477 5 Li s - 53 -1.722975 4 H s 33 -1.691341 2 H s - 43 -1.381542 3 H s 150 1.053086 8 H s - 99 -0.681698 6 Li px 101 -0.684288 6 Li pz + 102 5.195198 6 Li s 98 2.960260 6 Li s + 73 -2.006074 5 Li s 131 -1.943775 7 Li s + 33 -1.932754 2 H s 53 -1.893246 4 H s + 14 -1.444094 1 Li s 43 -1.220536 3 H s + 99 -0.960095 6 Li px 101 -0.964148 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.653439D-02 - MO Center= 5.7D-01, -4.7D-01, 2.5D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.662395D-02 + MO Center= 4.9D-01, -6.2D-01, 6.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.603447 5 Li s 131 -5.558855 7 Li s - 105 1.763351 6 Li pz 103 -1.666797 6 Li px - 132 -1.457789 7 Li px 76 1.442612 5 Li pz - 101 1.338818 6 Li pz 99 -1.296944 6 Li px - 127 -1.174765 7 Li s 69 1.122881 5 Li s + 131 -7.263259 7 Li s 73 6.968435 5 Li s + 103 -1.835081 6 Li px 105 1.774918 6 Li pz + 132 -1.727249 7 Li px 76 1.666125 5 Li pz + 99 -1.372305 6 Li px 101 1.350443 6 Li pz + 127 -1.168390 7 Li s 69 1.152597 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.436434D-02 - MO Center= -1.2D+00, -1.5D+00, -1.7D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.369760D-02 + MO Center= -7.5D-01, -1.5D+00, -7.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.596187 7 Li s 102 -1.958853 6 Li s - 73 1.507514 5 Li s 14 -1.200601 1 Li s - 17 -0.521064 1 Li pz 103 0.511963 6 Li px - 69 -0.506052 5 Li s 10 0.404028 1 Li s - 98 0.376340 6 Li s 72 -0.364083 5 Li pz + 102 4.509715 6 Li s 73 -2.501528 5 Li s + 131 -1.913246 7 Li s 10 -1.223446 1 Li s + 14 -1.011688 1 Li s 105 -1.007490 6 Li pz + 103 -0.882753 6 Li px 127 0.457076 7 Li s + 150 0.438077 8 H s 76 -0.381886 5 Li pz - Vector 24 Occ=0.000000D+00 E=-4.965782D-02 - MO Center= -1.7D+00, -9.8D-01, -1.4D+00, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E=-5.081005D-02 + MO Center= 1.6D+00, -3.7D-01, 1.6D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.734854 7 Li s 73 6.682714 5 Li s - 132 -1.934669 7 Li px 76 1.887249 5 Li pz - 15 -1.850128 1 Li px 17 1.624279 1 Li pz - 69 1.500865 5 Li s 127 -1.427950 7 Li s - 103 -1.386206 6 Li px 74 -1.075970 5 Li px + 102 14.284645 6 Li s 14 -11.523079 1 Li s + 98 3.239209 6 Li s 105 -2.893287 6 Li pz + 103 -2.865534 6 Li px 10 -2.785852 1 Li s + 17 -2.020249 1 Li pz 15 -1.911547 1 Li px + 43 -1.781449 3 H s 150 1.787500 8 H s - Vector 25 Occ=0.000000D+00 E=-4.925799D-02 - MO Center= 2.2D-01, -4.5D-01, 2.1D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.883146D-02 + MO Center= -1.5D+00, -6.5D-01, -1.5D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.094347 6 Li s 14 -6.724068 1 Li s - 10 -3.029542 1 Li s 150 1.900539 8 H s - 105 -1.883067 6 Li pz 43 -1.859324 3 H s - 103 -1.795077 6 Li px 73 -1.410392 5 Li s - 98 1.406976 6 Li s 17 -0.984033 1 Li pz + 131 -5.271526 7 Li s 73 5.005578 5 Li s + 132 -1.566919 7 Li px 76 1.527291 5 Li pz + 127 -1.480297 7 Li s 69 1.449248 5 Li s + 15 -1.344948 1 Li px 17 1.348240 1 Li pz + 128 -0.997467 7 Li px 103 -0.990013 6 Li px - Vector 26 Occ=0.000000D+00 E=-4.700371D-02 - MO Center= 3.4D-01, -1.1D+00, 2.2D-01, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-4.753456D-02 + MO Center= -1.9D+00, -2.0D+00, -1.9D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.622661 6 Li s 73 -5.726582 5 Li s - 131 -4.714175 7 Li s 14 2.440481 1 Li s - 105 -1.999697 6 Li pz 98 1.877660 6 Li s - 103 -1.830905 6 Li px 74 1.416149 5 Li px - 150 1.418727 8 H s 43 -1.382189 3 H s + 14 6.604907 1 Li s 131 -3.155769 7 Li s + 10 2.950676 1 Li s 73 -2.954467 5 Li s + 134 1.144042 7 Li pz 74 1.117781 5 Li px + 102 -1.047581 6 Li s 33 -1.037590 2 H s + 53 -1.023525 4 H s 69 -0.802229 5 Li s - Vector 27 Occ=0.000000D+00 E=-4.603296D-02 - MO Center= -1.6D-01, -1.8D+00, 3.0D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.446512D-02 + MO Center= 1.7D-01, -1.9D+00, 1.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.352440 7 Li s 73 13.673061 5 Li s - 17 4.545351 1 Li pz 15 -4.338867 1 Li px - 134 2.213658 7 Li pz 132 -2.108062 7 Li px - 105 2.088833 6 Li pz 76 2.050802 5 Li pz - 103 -2.005865 6 Li px 74 -1.973390 5 Li px + 131 -14.366829 7 Li s 73 14.294253 5 Li s + 17 4.527489 1 Li pz 15 -4.450424 1 Li px + 134 2.373984 7 Li pz 74 -2.356533 5 Li px + 103 -2.122120 6 Li px 105 2.115372 6 Li pz + 76 2.039069 5 Li pz 132 -2.008030 7 Li px - Vector 28 Occ=0.000000D+00 E=-4.282096D-02 - MO Center= -2.0D-01, -7.8D-01, -2.2D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.281669D-02 + MO Center= -1.5D-01, -9.8D-01, -2.1D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.436971 7 Li s 73 7.182026 5 Li s - 103 -1.723932 6 Li px 105 1.664427 6 Li pz - 132 -1.481977 7 Li px 76 1.441686 5 Li pz - 134 1.386850 7 Li pz 15 -1.347104 1 Li px - 74 -1.329326 5 Li px 17 1.309850 1 Li pz + 131 -8.174827 7 Li s 73 7.993684 5 Li s + 15 -1.850039 1 Li px 17 1.820934 1 Li pz + 132 -1.660290 7 Li px 76 1.647154 5 Li pz + 103 -1.607377 6 Li px 105 1.512111 6 Li pz + 134 1.448867 7 Li pz 74 -1.421883 5 Li px - Vector 29 Occ=0.000000D+00 E=-3.870310D-02 - MO Center= 2.2D-01, -5.2D-02, 2.2D-01, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E=-3.661155D-02 + MO Center= 3.8D-01, -3.4D-01, 3.7D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.976572 1 Li s 102 -27.313110 6 Li s - 131 -11.412870 7 Li s 73 -11.118264 5 Li s - 10 6.070216 1 Li s 15 5.439341 1 Li px - 17 5.432908 1 Li pz 103 5.061919 6 Li px - 105 4.937461 6 Li pz 16 4.286161 1 Li py + 14 36.016223 1 Li s 131 -13.283247 7 Li s + 73 -12.828425 5 Li s 102 -9.788220 6 Li s + 10 4.989900 1 Li s 17 3.442691 1 Li pz + 15 3.267322 1 Li px 76 -2.712900 5 Li pz + 132 -2.726079 7 Li px 105 2.398936 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.581484D-02 - MO Center= -7.8D-01, -1.4D+00, -7.2D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-3.573316D-02 + MO Center= -7.3D-01, -2.4D+00, -7.0D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.197609 6 Li s 14 -6.521957 1 Li s - 131 -3.914391 7 Li s 73 -3.627473 5 Li s - 104 -2.729496 6 Li py 105 -2.088305 6 Li pz - 103 -2.027524 6 Li px 98 1.892752 6 Li s - 43 -1.554080 3 H s 76 -1.494089 5 Li pz + 102 16.713956 6 Li s 14 -7.512285 1 Li s + 131 -4.695027 7 Li s 73 -4.626769 5 Li s + 98 3.447461 6 Li s 103 -2.435083 6 Li px + 105 -2.325071 6 Li pz 104 -1.972813 6 Li py + 17 -1.951623 1 Li pz 15 -1.905589 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.329799D-02 - MO Center= -1.4D+00, -1.2D+00, -1.4D+00, r^2= 4.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.160059D-02 + MO Center= -1.0D+00, -9.8D-01, -1.0D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.069895 6 Li s 14 -15.979507 1 Li s - 73 -4.831251 5 Li s 131 -4.651476 7 Li s - 17 -3.940315 1 Li pz 98 3.908422 6 Li s - 15 -3.847764 1 Li px 103 -3.523833 6 Li px - 105 -3.455492 6 Li pz 99 -1.583834 6 Li px + 14 21.802017 1 Li s 131 -9.783889 7 Li s + 73 -9.466329 5 Li s 98 -3.923389 6 Li s + 17 3.751395 1 Li pz 15 3.619370 1 Li px + 76 -3.250396 5 Li pz 132 -3.242532 7 Li px + 10 1.986978 1 Li s 33 1.903854 2 H s - Vector 32 Occ=0.000000D+00 E=-3.158352D-02 - MO Center= -1.1D+00, -9.9D-01, -1.0D+00, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.961074D-02 + MO Center= -1.2D+00, -2.2D+00, -1.2D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.833681 6 Li s 131 -11.892871 7 Li s - 73 -10.844729 5 Li s 14 6.248494 1 Li s - 132 -4.150917 7 Li px 76 -4.056757 5 Li pz - 105 -2.464619 6 Li pz 103 -2.390300 6 Li px - 98 -1.733477 6 Li s 43 1.490020 3 H s + 14 3.404793 1 Li s 16 2.745393 1 Li py + 131 -2.273956 7 Li s 33 -1.772019 2 H s + 75 -1.738364 5 Li py 133 -1.712162 7 Li py + 53 -1.695771 4 H s 73 -1.674118 5 Li s + 69 1.583754 5 Li s 127 1.567829 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.988503D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.596440D-02 + MO Center= -5.8D-01, -1.2D+00, 3.2D-02, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.032138 1 Li s 102 -12.564210 6 Li s - 75 2.437970 5 Li py 133 2.428085 7 Li py - 16 -2.261891 1 Li py 105 1.877311 6 Li pz - 103 1.773154 6 Li px 15 1.565288 1 Li px - 98 -1.433597 6 Li s 10 1.266114 1 Li s + 131 -48.809440 7 Li s 73 47.368833 5 Li s + 17 21.467854 1 Li pz 15 -20.698445 1 Li px + 134 9.359414 7 Li pz 74 -8.773413 5 Li px + 132 -6.325765 7 Li px 76 6.232503 5 Li pz + 33 -2.654725 2 H s 14 2.501104 1 Li s - Vector 34 Occ=0.000000D+00 E=-2.705089D-02 - MO Center= 1.2D+00, -5.5D-01, 7.5D-01, r^2= 8.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.537192D-02 + MO Center= -1.2D+00, -6.3D-01, -1.5D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.777443 5 Li s 131 -28.015468 7 Li s - 17 14.204487 1 Li pz 15 -13.999996 1 Li px - 74 -6.910094 5 Li px 134 6.758507 7 Li pz - 76 3.398343 5 Li pz 132 -2.968599 7 Li px - 103 2.613890 6 Li px 105 -2.566961 6 Li pz + 102 23.612503 6 Li s 14 -16.487956 1 Li s + 98 5.770786 6 Li s 73 -5.543654 5 Li s + 17 -4.440820 1 Li pz 53 -3.343808 4 H s + 33 -3.225808 2 H s 16 -3.102769 1 Li py + 103 -3.074594 6 Li px 105 -2.952340 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.637557D-02 - MO Center= -1.9D+00, -2.1D+00, -1.9D+00, r^2= 7.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.484503D-02 + MO Center= -5.6D-01, -1.6D+00, -4.6D-01, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -47.219540 7 Li s 73 46.378361 5 Li s - 17 17.603250 1 Li pz 15 -17.243163 1 Li px - 76 7.684621 5 Li pz 132 -7.673546 7 Li px - 134 5.747106 7 Li pz 74 -5.636004 5 Li px - 105 5.165539 6 Li pz 103 -5.135978 6 Li px + 73 27.561347 5 Li s 131 -26.010616 7 Li s + 15 -8.869405 1 Li px 17 7.850224 1 Li pz + 103 -6.536791 6 Li px 14 -6.047571 1 Li s + 105 5.014170 6 Li pz 76 4.987333 5 Li pz + 132 -4.867996 7 Li px 102 4.473043 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.563473D-02 - MO Center= 1.3D+00, -3.4D-01, 1.4D+00, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.472586D-02 + MO Center= 9.5D-01, -7.5D-02, 6.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.280802 1 Li s 102 -8.019189 6 Li s - 131 -7.359910 7 Li s 98 7.321624 6 Li s - 73 -4.339404 5 Li s 33 -4.252594 2 H s - 53 -4.063754 4 H s 10 -3.691592 1 Li s - 69 2.580930 5 Li s 103 2.480245 6 Li px + 14 45.094419 1 Li s 102 -33.850811 6 Li s + 105 6.843787 6 Li pz 131 -6.596534 7 Li s + 103 5.533531 6 Li px 17 4.922559 1 Li pz + 15 4.714502 1 Li px 73 -4.436551 5 Li s + 74 2.552382 5 Li px 53 -2.467539 4 H s - Vector 37 Occ=0.000000D+00 E=-2.227089D-02 - MO Center= -4.6D-01, -1.7D+00, -4.0D-01, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.075090D-02 + MO Center= -2.3D-01, -1.2D+00, -1.3D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.940543 6 Li s 14 -13.087455 1 Li s - 131 -7.181900 7 Li s 10 5.348322 1 Li s - 15 -5.333517 1 Li px 105 -4.186961 6 Li pz - 103 -4.158149 6 Li px 17 -3.090190 1 Li pz - 73 -2.978748 5 Li s 98 -2.497581 6 Li s + 14 28.795881 1 Li s 131 -27.863148 7 Li s + 73 -23.540942 5 Li s 102 23.571386 6 Li s + 134 6.669441 7 Li pz 74 5.736952 5 Li px + 132 -4.775965 7 Li px 76 -4.639101 5 Li pz + 105 -4.564391 6 Li pz 103 -4.514591 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.191423D-02 - MO Center= -4.2D-01, -1.2D+00, -5.4D-01, r^2= 9.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.972615D-02 + MO Center= -1.3D+00, -1.7D+00, -1.5D+00, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.175465 1 Li s 73 -29.065464 5 Li s - 131 -26.294773 7 Li s 102 12.385299 6 Li s - 74 6.950101 5 Li px 134 6.451387 7 Li pz - 76 -5.150092 5 Li pz 132 -4.947694 7 Li px - 16 4.323575 1 Li py 98 -3.002089 6 Li s + 131 -57.585185 7 Li s 73 56.537916 5 Li s + 17 31.203290 1 Li pz 15 -29.916215 1 Li px + 134 11.594636 7 Li pz 74 -11.316238 5 Li px + 132 -3.656854 7 Li px 76 3.412247 5 Li pz + 75 -3.111008 5 Li py 133 2.830070 7 Li py - Vector 39 Occ=0.000000D+00 E=-2.111924D-02 - MO Center= -1.6D+00, -2.2D+00, -1.3D+00, r^2= 8.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.950197D-02 + MO Center= 1.2D-01, -2.8D-01, 5.0D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -62.410967 7 Li s 73 58.868223 5 Li s - 17 32.519058 1 Li pz 15 -31.775787 1 Li px - 134 11.843233 7 Li pz 74 -11.098077 5 Li px - 132 -4.494265 7 Li px 133 4.305154 7 Li py - 75 -4.266157 5 Li py 76 4.218417 5 Li pz + 73 21.532293 5 Li s 14 -19.284322 1 Li s + 15 -8.417587 1 Li px 10 6.184309 1 Li s + 17 4.922642 1 Li pz 74 -4.411958 5 Li px + 98 -3.831201 6 Li s 131 -3.463285 7 Li s + 76 3.078205 5 Li pz 13 2.012643 1 Li pz - Vector 40 Occ=0.000000D+00 E=-1.229653D-02 - MO Center= -7.2D-01, -8.7D-01, -5.4D-01, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.128055D-02 + MO Center= -5.4D-01, -8.4D-01, -5.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.391848 7 Li s 69 6.125345 5 Li s - 13 4.752909 1 Li pz 11 -4.678118 1 Li px - 130 2.928360 7 Li pz 70 -2.828684 5 Li px - 72 2.310547 5 Li pz 128 -2.312423 7 Li px - 73 1.875512 5 Li s 17 1.650432 1 Li pz + 69 6.140255 5 Li s 127 -6.105515 7 Li s + 11 -4.641054 1 Li px 13 4.535005 1 Li pz + 130 2.931541 7 Li pz 70 -2.904393 5 Li px + 72 2.164480 5 Li pz 128 -2.154322 7 Li px + 14 1.598545 1 Li s 17 1.310365 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.543662D-03 - MO Center= -7.0D-01, -1.3D+00, -7.3D-01, r^2= 5.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.439904D-03 + MO Center= -6.9D-01, -3.8D-01, -7.4D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.965590 1 Li s 131 -15.204103 7 Li s - 73 -14.756371 5 Li s 98 5.328576 6 Li s - 10 -4.442498 1 Li s 76 -3.068731 5 Li pz - 132 -3.047336 7 Li px 134 2.777933 7 Li pz - 17 2.727717 1 Li pz 74 2.655031 5 Li px + 14 23.435764 1 Li s 73 -14.196451 5 Li s + 131 -13.946647 7 Li s 102 5.066495 6 Li s + 10 -4.657514 1 Li s 98 3.774120 6 Li s + 76 -2.863346 5 Li pz 132 -2.857075 7 Li px + 15 2.625362 1 Li px 17 2.397261 1 Li pz - Vector 42 Occ=0.000000D+00 E=-1.361879D-03 - MO Center= -2.9D-01, -1.5D+00, -3.8D-01, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.921347D-03 + MO Center= -2.8D-01, -1.9D+00, -1.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.941528 1 Li s 102 -1.823870 6 Li s - 16 -0.963584 1 Li py 150 0.832580 8 H s - 33 0.756530 2 H s 71 0.724688 5 Li py - 100 0.723452 6 Li py 129 0.687688 7 Li py - 12 0.665657 1 Li py 15 0.652340 1 Li px + 102 5.469227 6 Li s 14 -4.385445 1 Li s + 16 1.011151 1 Li py 103 -0.985879 6 Li px + 105 -0.965270 6 Li pz 150 -0.858946 8 H s + 100 -0.845473 6 Li py 17 -0.771653 1 Li pz + 12 -0.746618 1 Li py 73 -0.742935 5 Li s - Vector 43 Occ=0.000000D+00 E= 8.861281D-03 - MO Center= -6.9D-01, -7.0D-01, -1.4D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 5.947907D-03 + MO Center= 1.1D+00, 3.7D-01, 1.1D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.034353 1 Li s 102 -5.039411 6 Li s - 10 3.590321 1 Li s 73 -2.546335 5 Li s - 131 -2.435780 7 Li s 98 1.966861 6 Li s - 53 -1.953380 4 H s 33 -1.714295 2 H s - 128 -1.456037 7 Li px 72 -1.442220 5 Li pz + 102 -24.983263 6 Li s 14 24.670142 1 Li s + 103 4.451709 6 Li px 105 4.377685 6 Li pz + 127 3.221636 7 Li s 69 3.049283 5 Li s + 98 2.775700 6 Li s 33 -2.749893 2 H s + 17 2.604036 1 Li pz 53 -2.570868 4 H s - Vector 44 Occ=0.000000D+00 E= 1.073240D-02 - MO Center= -1.3D+00, -3.1D+00, -8.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.002425D-02 + MO Center= -1.2D+00, -8.9D-01, -9.9D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.824227 1 Li px 17 -6.762332 1 Li pz - 73 -6.715990 5 Li s 131 6.149819 7 Li s - 69 -2.867945 5 Li s 105 2.845599 6 Li pz - 127 2.834788 7 Li s 103 -2.309888 6 Li px - 74 1.935461 5 Li px 14 1.804891 1 Li s + 102 10.609057 6 Li s 14 -8.386818 1 Li s + 10 3.034204 1 Li s 17 -2.792307 1 Li pz + 98 2.763463 6 Li s 15 -2.409386 1 Li px + 72 -2.179573 5 Li pz 128 -2.170195 7 Li px + 103 -1.895566 6 Li px 69 -1.656509 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.319279D-02 - MO Center= -9.9D-01, -3.6D-01, -9.7D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.174820D-02 + MO Center= -1.3D+00, -2.8D+00, -1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.923375 7 Li s 73 -3.139269 5 Li s - 71 1.288322 5 Li py 129 -1.278812 7 Li py - 105 -1.215367 6 Li pz 14 -1.104306 1 Li s - 103 1.084843 6 Li px 132 0.908332 7 Li px - 11 0.845574 1 Li px 75 -0.830143 5 Li py + 17 -7.103667 1 Li pz 15 6.971599 1 Li px + 131 6.815503 7 Li s 73 -6.532545 5 Li s + 127 2.821003 7 Li s 69 -2.730175 5 Li s + 103 -2.668829 6 Li px 105 2.670826 6 Li pz + 134 -1.916951 7 Li pz 74 1.842673 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.377178D-02 - MO Center= 6.6D-01, 9.7D-01, 6.8D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.330696D-02 + MO Center= -7.3D-01, -2.5D-01, -8.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.357778 1 Li s 102 -26.007091 6 Li s - 105 4.845897 6 Li pz 103 4.820860 6 Li px - 17 4.062547 1 Li pz 127 4.057242 7 Li s - 69 3.460848 5 Li s 15 3.112784 1 Li px - 131 -2.942041 7 Li s 98 -2.880851 6 Li s + 73 5.622012 5 Li s 131 -5.294195 7 Li s + 71 -1.387129 5 Li py 129 1.372853 7 Li py + 76 1.139679 5 Li pz 103 -1.090841 6 Li px + 132 -1.070401 7 Li px 15 -1.036374 1 Li px + 105 1.031651 6 Li pz 17 0.980783 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.854521D-02 - MO Center= 7.5D-01, -4.2D-01, 8.6D-02, r^2= 4.9D+01 + Vector 47 Occ=0.000000D+00 E= 1.853947D-02 + MO Center= 4.9D-01, -1.2D+00, 6.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -29.874992 5 Li s 14 28.899602 1 Li s - 102 16.724045 6 Li s 131 -14.541658 7 Li s - 76 -6.004590 5 Li pz 15 4.778473 1 Li px - 74 4.267680 5 Li px 132 -4.163290 7 Li px - 10 -3.258613 1 Li s 16 2.819489 1 Li py + 14 31.406643 1 Li s 131 -23.522064 7 Li s + 73 -20.655130 5 Li s 102 13.122751 6 Li s + 132 -5.336450 7 Li px 76 -5.050256 5 Li pz + 98 -3.410097 6 Li s 134 3.405153 7 Li pz + 74 2.836106 5 Li px 17 2.467719 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.969882D-02 - MO Center= -6.7D-01, -2.3D+00, -1.7D-01, r^2= 3.2D+01 + Vector 48 Occ=0.000000D+00 E= 2.099390D-02 + MO Center= -5.9D-01, -2.3D+00, -7.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 40.356688 7 Li s 73 -30.587094 5 Li s - 17 -16.768950 1 Li pz 15 16.011963 1 Li px - 127 -8.115653 7 Li s 69 7.941010 5 Li s - 134 -6.693809 7 Li pz 14 -6.515936 1 Li s - 33 6.134639 2 H s 53 -6.058557 4 H s + 73 41.486342 5 Li s 131 -39.800097 7 Li s + 17 19.052378 1 Li pz 15 -18.451611 1 Li px + 69 -8.466872 5 Li s 127 8.203533 7 Li s + 74 -7.230176 5 Li px 134 7.082690 7 Li pz + 33 -5.750782 2 H s 53 5.476624 4 H s - Vector 49 Occ=0.000000D+00 E= 2.261380D-02 - MO Center= -5.6D-01, -1.4D+00, -4.0D-01, r^2= 4.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.214547D-02 + MO Center= -6.6D-01, -1.1D+00, -6.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.992834 6 Li s 14 -33.537346 1 Li s - 98 -8.593606 6 Li s 103 -7.053291 6 Li px - 105 -6.700996 6 Li pz 131 -5.873493 7 Li s - 15 -5.769930 1 Li px 10 5.323436 1 Li s - 17 -5.016325 1 Li pz 73 -3.827358 5 Li s + 102 -38.913523 6 Li s 14 37.474838 1 Li s + 98 8.585982 6 Li s 103 6.531458 6 Li px + 105 6.469103 6 Li pz 15 6.409209 1 Li px + 10 -5.887808 1 Li s 17 5.238937 1 Li pz + 131 2.175701 7 Li s 127 -1.951813 7 Li s - Vector 50 Occ=0.000000D+00 E= 2.793731D-02 - MO Center= -1.5D-01, -1.2D+00, -1.4D-02, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.696940D-02 + MO Center= -5.3D-02, -1.5D+00, -4.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.724045 6 Li s 131 -8.284653 7 Li s - 73 -4.210583 5 Li s 14 3.228657 1 Li s - 103 -1.704498 6 Li px 100 1.562834 6 Li py - 132 -1.514251 7 Li px 69 -1.502196 5 Li s - 129 -1.442323 7 Li py 15 -1.417543 1 Li px + 102 9.798424 6 Li s 131 -5.020075 7 Li s + 14 -2.475797 1 Li s 73 -2.300564 5 Li s + 15 -1.913710 1 Li px 100 1.755878 6 Li py + 103 -1.674161 6 Li px 105 -1.520431 6 Li pz + 129 -1.389623 7 Li py 133 1.393118 7 Li py - Vector 51 Occ=0.000000D+00 E= 2.993762D-02 - MO Center= -4.1D-01, -1.1D+00, -1.4D-01, r^2= 3.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.035754D-02 + MO Center= -2.6D-01, -1.2D+00, -2.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.334102 5 Li s 131 -9.024973 7 Li s - 105 3.231832 6 Li pz 103 -2.843558 6 Li px - 76 2.612465 5 Li pz 132 -2.587089 7 Li px - 127 2.544323 7 Li s 69 -2.274804 5 Li s - 99 2.099732 6 Li px 101 -1.984409 6 Li pz + 73 8.022619 5 Li s 131 -7.721124 7 Li s + 105 3.178104 6 Li pz 103 -3.119175 6 Li px + 76 2.543328 5 Li pz 132 -2.522783 7 Li px + 127 2.417449 7 Li s 69 -2.350908 5 Li s + 99 2.067678 6 Li px 101 -2.076906 6 Li pz - Vector 52 Occ=0.000000D+00 E= 3.523983D-02 - MO Center= -6.7D-01, -1.7D+00, -5.4D-01, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 3.771945D-02 + MO Center= -8.7D-01, -2.4D+00, -6.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 36.359644 5 Li s 131 -36.513693 7 Li s - 17 16.998112 1 Li pz 15 -16.534849 1 Li px - 33 7.095370 2 H s 53 -6.603413 4 H s - 134 6.108939 7 Li pz 74 -6.074730 5 Li px - 76 4.016413 5 Li pz 132 -3.825630 7 Li px + 14 21.487708 1 Li s 131 -10.257616 7 Li s + 73 -6.217086 5 Li s 102 -4.795504 6 Li s + 33 3.514648 2 H s 98 -2.715555 6 Li s + 134 2.364863 7 Li pz 53 2.322884 4 H s + 10 -2.168868 1 Li s 17 2.098617 1 Li pz - Vector 53 Occ=0.000000D+00 E= 3.773347D-02 - MO Center= -5.1D-01, -2.4D+00, -5.2D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 3.816712D-02 + MO Center= -4.4D-01, -1.7D+00, -6.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.632081 1 Li s 131 -7.648377 7 Li s - 73 -7.447431 5 Li s 102 -3.405496 6 Li s - 98 -3.225938 6 Li s 53 3.105846 4 H s - 33 2.827025 2 H s 12 2.014964 1 Li py - 10 -1.893502 1 Li s 134 1.750965 7 Li pz + 73 32.305868 5 Li s 131 -31.032719 7 Li s + 15 -14.683528 1 Li px 17 14.745294 1 Li pz + 33 7.868420 2 H s 53 -7.696119 4 H s + 74 -5.607878 5 Li px 134 5.388838 7 Li pz + 76 3.285454 5 Li pz 132 -3.000321 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.781673D-02 - MO Center= -1.6D+00, -1.0D+00, -1.6D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.793576D-02 + MO Center= -1.5D+00, -6.7D-01, -1.5D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.065182 1 Li s 131 -15.266186 7 Li s - 73 -13.815243 5 Li s 10 -6.549334 1 Li s - 134 3.656316 7 Li pz 69 3.632131 5 Li s - 127 3.636362 7 Li s 102 3.506921 6 Li s - 74 3.390394 5 Li px 16 2.487131 1 Li py + 14 24.761494 1 Li s 73 -14.495095 5 Li s + 131 -14.011988 7 Li s 10 -5.982648 1 Li s + 102 4.296228 6 Li s 74 3.468655 5 Li px + 134 3.417904 7 Li pz 127 3.188592 7 Li s + 69 3.167046 5 Li s 98 -3.030030 6 Li s - Vector 55 Occ=0.000000D+00 E= 5.292425D-02 - MO Center= 1.0D-01, -1.6D+00, -6.7D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.377459D-02 + MO Center= 1.9D-02, -1.7D+00, 5.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.977956 6 Li s 53 9.264950 4 H s - 33 8.271001 2 H s 10 6.677020 1 Li s - 14 -5.762645 1 Li s 69 -3.868223 5 Li s - 127 -3.388997 7 Li s 131 2.707415 7 Li s - 101 2.608196 6 Li pz 99 2.583875 6 Li px + 98 9.554456 6 Li s 33 -9.034926 2 H s + 53 -8.830671 4 H s 14 8.362669 1 Li s + 10 -7.296974 1 Li s 127 4.304835 7 Li s + 69 4.232335 5 Li s 73 -3.360451 5 Li s + 131 -3.177046 7 Li s 99 -2.606601 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.339530D-02 - MO Center= -1.1D-01, -9.6D-01, -1.5D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.387843D-02 + MO Center= -1.1D-02, -1.0D+00, -9.6D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.140068 2 H s 53 -5.992123 4 H s - 127 -3.986758 7 Li s 69 3.940649 5 Li s - 73 2.041420 5 Li s 15 -2.004310 1 Li px - 17 2.004949 1 Li pz 131 -1.835506 7 Li s - 72 1.777531 5 Li pz 128 -1.754125 7 Li px + 53 -6.643006 4 H s 33 6.137663 2 H s + 69 4.490259 5 Li s 127 -4.236481 7 Li s + 72 1.847195 5 Li pz 128 -1.715752 7 Li px + 17 1.694751 1 Li pz 15 -1.623363 1 Li px + 101 -1.386098 6 Li pz 99 1.313787 6 Li px - Vector 57 Occ=0.000000D+00 E= 6.952629D-02 - MO Center= -1.4D-01, 2.7D-01, -2.0D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.150681D-02 + MO Center= -6.6D-01, -1.3D+00, -6.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.222749 4 H s 10 5.032632 1 Li s - 33 -4.824012 2 H s 14 -3.896382 1 Li s - 73 2.464247 5 Li s 43 1.841500 3 H s - 150 -1.803813 8 H s 131 1.485262 7 Li s - 42 -1.473857 3 H s 149 1.415243 8 H s + 33 8.924582 2 H s 53 8.492519 4 H s + 10 -5.153471 1 Li s 102 2.783927 6 Li s + 14 2.648050 1 Li s 127 -2.538041 7 Li s + 73 -2.393349 5 Li s 131 -2.288411 7 Li s + 69 -2.238841 5 Li s 98 -2.148481 6 Li s - Vector 58 Occ=0.000000D+00 E= 7.464539D-02 - MO Center= -2.4D-01, 2.0D-01, -2.1D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 8.070430D-02 + MO Center= 1.8D-01, 1.4D+00, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.097645 6 Li s 53 8.357167 4 H s - 33 8.166965 2 H s 73 -4.392115 5 Li s - 131 -4.077505 7 Li s 127 -3.417946 7 Li s - 69 -3.375857 5 Li s 98 -2.943082 6 Li s - 150 -2.633757 8 H s 10 -2.508695 1 Li s + 102 12.514716 6 Li s 14 -4.945121 1 Li s + 53 3.902773 4 H s 33 3.774736 2 H s + 73 -3.506756 5 Li s 131 -3.349554 7 Li s + 150 -3.114575 8 H s 43 2.682754 3 H s + 127 -2.299130 7 Li s 103 -2.270425 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.684432D-02 - MO Center= -7.3D-01, -1.5D+00, -6.4D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.599122D-02 + MO Center= -6.6D-01, -1.4D+00, -6.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.084459 7 Li s 73 7.479426 5 Li s - 127 5.524609 7 Li s 69 -5.419963 5 Li s - 13 -4.434383 1 Li pz 11 4.291059 1 Li px - 17 3.706960 1 Li pz 15 -3.611124 1 Li px - 130 -2.237531 7 Li pz 70 2.139658 5 Li px + 131 -8.242630 7 Li s 73 8.109287 5 Li s + 69 -5.412813 5 Li s 127 5.338119 7 Li s + 13 -4.446356 1 Li pz 11 4.293989 1 Li px + 17 3.902455 1 Li pz 15 -3.881061 1 Li px + 130 -2.249241 7 Li pz 70 2.236246 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.511978D-02 - MO Center= 1.9D-01, 9.0D-01, 2.1D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 9.470360D-02 + MO Center= 2.6D-01, 1.6D+00, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.622338 6 Li s 98 3.397001 6 Li s - 150 -2.969234 8 H s 43 2.728450 3 H s - 10 -2.713439 1 Li s 14 -2.511619 1 Li s - 149 1.680914 8 H s 42 -1.578919 3 H s - 99 -1.245599 6 Li px 101 -1.209426 6 Li pz + 102 9.713160 6 Li s 14 -8.486306 1 Li s + 43 3.555057 3 H s 150 -3.542663 8 H s + 98 3.224082 6 Li s 10 -2.850101 1 Li s + 42 -1.923118 3 H s 149 1.907994 8 H s + 17 -1.455482 1 Li pz 103 -1.325992 6 Li px - Vector 61 Occ=0.000000D+00 E= 9.796726D-02 - MO Center= -3.1D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 9.555134D-02 + MO Center= -3.2D-01, -1.3D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.865340 4 H s 33 4.769452 2 H s - 127 -3.352847 7 Li s 69 3.198287 5 Li s - 73 -2.076191 5 Li s 131 1.803266 7 Li s - 13 1.258299 1 Li pz 11 -1.197224 1 Li px - 128 -1.072727 7 Li px 17 -1.001685 1 Li pz + 33 5.861367 2 H s 53 -5.555582 4 H s + 127 -3.713416 7 Li s 69 3.653558 5 Li s + 131 2.342444 7 Li s 73 -2.278886 5 Li s + 13 1.422762 1 Li pz 11 -1.329811 1 Li px + 15 1.132693 1 Li px 97 -1.113037 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.118620D-01 - MO Center= -6.1D-01, -1.5D+00, -7.8D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.108876D-01 + MO Center= -7.4D-01, -1.4D+00, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.684769 7 Li s 69 -5.573007 5 Li s - 53 5.472450 4 H s 33 -4.949993 2 H s - 13 -3.314463 1 Li pz 11 3.152264 1 Li px - 131 -2.445450 7 Li s 73 2.242505 5 Li s - 128 1.349654 7 Li px 72 -1.315894 5 Li pz + 69 5.467196 5 Li s 127 -5.486101 7 Li s + 33 5.258256 2 H s 53 -4.987843 4 H s + 13 3.181305 1 Li pz 11 -3.127473 1 Li px + 73 -2.264106 5 Li s 131 2.251345 7 Li s + 130 1.372003 7 Li pz 70 -1.335769 5 Li px - Vector 63 Occ=0.000000D+00 E= 1.280705D-01 - MO Center= -3.9D-03, -1.3D+00, -4.7D-03, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.260798D-01 + MO Center= 1.2D-01, -1.4D+00, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.830866 1 Li s 53 -3.144950 4 H s - 33 -3.123058 2 H s 94 1.595904 6 Li s - 14 -1.410093 1 Li s 95 -1.228665 6 Li px - 97 -1.195957 6 Li pz 11 1.154737 1 Li px - 68 0.926881 5 Li pz 124 0.929655 7 Li px + 10 4.139361 1 Li s 53 -3.927391 4 H s + 33 -3.497567 2 H s 14 -1.769986 1 Li s + 94 1.714527 6 Li s 97 -1.381619 6 Li pz + 11 1.372783 1 Li px 73 1.330736 5 Li s + 95 -1.298967 6 Li px 68 1.078302 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.335912D-01 - MO Center= 2.0D-01, -1.3D+00, -1.0D+00, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.331309D-01 + MO Center= -6.2D-01, -1.3D+00, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.944768 2 H s 53 -3.576101 4 H s - 13 -2.414164 1 Li pz 11 2.043313 1 Li px - 69 -1.840570 5 Li s 127 1.588255 7 Li s - 123 -0.947192 7 Li s 70 0.909807 5 Li px - 130 -0.868304 7 Li pz 65 0.834790 5 Li s + 33 4.730211 2 H s 53 -4.276292 4 H s + 13 -2.326934 1 Li pz 11 2.136564 1 Li px + 127 1.673268 7 Li s 69 -1.596263 5 Li s + 123 -1.002624 7 Li s 95 0.967521 6 Li px + 130 -0.948060 7 Li pz 65 0.906291 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.362460D-01 - MO Center= -1.4D+00, -1.4D+00, -9.8D-03, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.358436D-01 + MO Center= -4.9D-01, -1.3D+00, -8.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.427044 4 H s 33 1.794992 2 H s - 10 -1.330106 1 Li s 127 -1.309372 7 Li s - 11 -1.147935 1 Li px 102 1.010986 6 Li s - 73 -0.903699 5 Li s 14 0.835445 1 Li s - 98 -0.790034 6 Li s 145 -0.772567 7 Li dyz + 33 2.663713 2 H s 53 2.537186 4 H s + 10 -1.229319 1 Li s 69 -1.036502 5 Li s + 98 -0.811980 6 Li s 13 -0.802962 1 Li pz + 127 -0.613823 7 Li s 14 0.578245 1 Li s + 85 -0.568349 5 Li dxz 86 0.567406 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.470947D-01 - MO Center= -8.2D-01, -1.2D+00, -7.0D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.453713D-01 + MO Center= -6.9D-01, -1.2D+00, -7.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.130168 6 Li s 33 3.068760 2 H s - 53 3.043510 4 H s 98 -2.303602 6 Li s - 73 1.400849 5 Li s 131 1.370736 7 Li s - 94 -0.827777 6 Li s 145 0.830363 7 Li dyz - 84 0.813179 5 Li dxy 127 -0.687830 7 Li s + 33 3.058220 2 H s 53 2.893141 4 H s + 98 -2.088107 6 Li s 102 -1.763521 6 Li s + 84 1.067433 5 Li dxy 145 1.050467 7 Li dyz + 94 -0.887688 6 Li s 127 -0.729030 7 Li s + 69 -0.718415 5 Li s 73 0.682272 5 Li s - Vector 67 Occ=0.000000D+00 E= 1.693412D-01 - MO Center= -4.1D-01, -1.2D+00, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.678378D-01 + MO Center= -3.5D-01, -1.2D+00, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.669624 6 Li s 14 -2.389916 1 Li s - 98 -1.675779 6 Li s 10 1.306867 1 Li s - 73 -1.021165 5 Li s 131 -1.017781 7 Li s - 53 0.983346 4 H s 33 0.929740 2 H s - 87 -0.921413 5 Li dyz 142 -0.882079 7 Li dxy + 102 3.441641 6 Li s 14 -1.934061 1 Li s + 98 -1.832234 6 Li s 10 1.591545 1 Li s + 33 0.977913 2 H s 87 -0.957522 5 Li dyz + 53 0.913188 4 H s 142 -0.889417 7 Li dxy + 145 0.686751 7 Li dyz 103 -0.665354 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.814564D-01 - MO Center= 1.4D-01, -1.1D+00, 2.2D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.812660D-01 + MO Center= 2.0D-01, -1.3D+00, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.099266 4 H s 33 -0.975858 2 H s - 113 -0.978699 6 Li dxy 116 0.974338 6 Li dyz - 32 -0.873398 2 H s 52 0.874353 4 H s - 142 -0.841699 7 Li dxy 87 0.787984 5 Li dyz - 68 -0.423531 5 Li pz 131 -0.422693 7 Li s + 33 1.136101 2 H s 53 -1.094168 4 H s + 113 1.071185 6 Li dxy 116 -1.054260 6 Li dyz + 142 0.968324 7 Li dxy 87 -0.889493 5 Li dyz + 32 0.858905 2 H s 52 -0.814635 4 H s + 131 0.435737 7 Li s 95 0.425831 6 Li px - Vector 69 Occ=0.000000D+00 E= 2.024955D-01 - MO Center= -1.7D-01, -1.2D+00, -2.3D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.011269D-01 + MO Center= -1.9D-01, -1.2D+00, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.262198 5 Li s 127 2.188698 7 Li s - 98 -2.133584 6 Li s 10 -1.617935 1 Li s - 85 -1.127677 5 Li dxz 143 -1.094889 7 Li dxz - 101 1.015970 6 Li pz 99 0.996962 6 Li px - 114 -0.940708 6 Li dxz 72 0.930541 5 Li pz + 98 3.186510 6 Li s 127 -2.006985 7 Li s + 69 -1.930109 5 Li s 10 1.439840 1 Li s + 99 -1.187109 6 Li px 101 -1.166102 6 Li pz + 85 1.098784 5 Li dxz 143 1.100287 7 Li dxz + 53 -1.089709 4 H s 33 -1.051390 2 H s - Vector 70 Occ=0.000000D+00 E= 2.161689D-01 - MO Center= -3.2D-01, -1.6D+00, -3.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.173135D-01 + MO Center= -3.5D-01, -1.6D+00, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.724686 4 H s 33 10.261054 2 H s - 98 -8.235801 6 Li s 14 -4.254178 1 Li s - 94 -3.193415 6 Li s 69 -2.745330 5 Li s - 102 2.729545 6 Li s 127 -2.637708 7 Li s - 6 -2.495068 1 Li s 65 -2.206271 5 Li s + 33 11.689295 2 H s 53 10.668211 4 H s + 98 -8.865876 6 Li s 102 3.623666 6 Li s + 94 -3.566653 6 Li s 127 -3.237784 7 Li s + 14 -3.186662 1 Li s 69 -2.947087 5 Li s + 6 -2.599961 1 Li s 123 -2.426470 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.256005D-01 - MO Center= 4.4D-01, -1.1D+00, 4.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.228323D-01 + MO Center= 4.7D-01, -1.3D+00, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.317243 6 Li s 14 -4.691738 1 Li s - 53 -3.642368 4 H s 33 -3.327500 2 H s - 131 2.639049 7 Li s 73 2.393050 5 Li s - 101 -1.434977 6 Li pz 99 -1.409847 6 Li px - 52 -1.367467 4 H s 114 -1.245790 6 Li dxz + 98 5.225507 6 Li s 14 -4.585264 1 Li s + 33 -2.754890 2 H s 73 2.631272 5 Li s + 131 2.598568 7 Li s 53 -2.145351 4 H s + 32 -1.556384 2 H s 94 1.324328 6 Li s + 115 -1.246362 6 Li dyy 69 -1.222367 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.345139D-01 - MO Center= -4.5D-01, -1.4D+00, -3.5D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.345743D-01 + MO Center= -3.5D-01, -1.4D+00, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.491018 7 Li s 73 5.220335 5 Li s - 17 3.742490 1 Li pz 15 -3.646039 1 Li px - 127 -1.680022 7 Li s 69 1.599334 5 Li s - 134 1.146508 7 Li pz 74 -1.110493 5 Li px - 99 -1.087030 6 Li px 101 0.983892 6 Li pz + 73 5.060138 5 Li s 131 -4.918721 7 Li s + 17 3.591448 1 Li pz 15 -3.547485 1 Li px + 127 -1.818413 7 Li s 69 1.789881 5 Li s + 74 -1.137595 5 Li px 134 1.132059 7 Li pz + 101 1.073004 6 Li pz 99 -1.053403 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.422357D-01 - MO Center= -5.3D-01, -1.4D+00, -5.3D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.412615D-01 + MO Center= -6.2D-01, -1.4D+00, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.552336 4 H s 33 6.389078 2 H s - 69 3.173293 5 Li s 127 -3.109983 7 Li s - 131 2.808665 7 Li s 73 -2.740719 5 Li s - 52 -2.696232 4 H s 32 2.553245 2 H s - 97 -1.821003 6 Li pz 68 1.811317 5 Li pz + 53 7.140055 4 H s 33 -6.436579 2 H s + 131 -3.334603 7 Li s 69 -3.260799 5 Li s + 127 3.196702 7 Li s 73 3.157506 5 Li s + 32 -2.621540 2 H s 52 2.604205 4 H s + 97 1.928381 6 Li pz 68 -1.820552 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.539593D-01 - MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 9.1D+00 + Vector 74 Occ=0.000000D+00 E= 2.543796D-01 + MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.194577 6 Li s 14 -2.427521 1 Li s - 116 -1.124996 6 Li dyz 113 -1.106334 6 Li dxy - 25 -1.085207 1 Li dxy 28 -1.066695 1 Li dyz - 27 -0.957324 1 Li dyy 32 -0.767038 2 H s - 53 0.697169 4 H s 26 0.691772 1 Li dxz + 102 3.058026 6 Li s 14 -2.183220 1 Li s + 25 -1.522914 1 Li dxy 28 -1.491430 1 Li dyz + 113 -1.391837 6 Li dxy 116 -1.366222 6 Li dyz + 52 -0.793704 4 H s 8 -0.738738 1 Li py + 32 -0.699579 2 H s 33 0.683495 2 H s - Vector 75 Occ=0.000000D+00 E= 2.646725D-01 - MO Center= -9.8D-01, -1.7D+00, -9.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.634335D-01 + MO Center= -9.9D-01, -1.5D+00, -9.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.138127 2 H s 53 -3.131656 4 H s - 32 2.999500 2 H s 52 -2.819380 4 H s - 95 1.527819 6 Li px 97 -1.387820 6 Li pz - 24 1.374472 1 Li dxx 29 -1.346771 1 Li dzz - 124 -1.342163 7 Li px 68 1.297984 5 Li pz + 53 -3.592526 4 H s 33 3.532163 2 H s + 52 -3.059586 4 H s 32 2.978884 2 H s + 97 -1.610581 6 Li pz 95 1.474868 6 Li px + 68 1.463337 5 Li pz 124 -1.385628 7 Li px + 29 -1.288541 1 Li dzz 24 1.254564 1 Li dxx - Vector 76 Occ=0.000000D+00 E= 2.784263D-01 - MO Center= -1.1D-01, -1.2D+00, -2.4D-01, r^2= 1.9D+01 + Vector 76 Occ=0.000000D+00 E= 2.759700D-01 + MO Center= 4.7D-02, -1.3D+00, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.447822 4 H s 52 5.021074 4 H s - 33 4.949748 2 H s 94 -4.885848 6 Li s - 32 4.653723 2 H s 102 3.489260 6 Li s - 10 -3.317607 1 Li s 68 -3.247626 5 Li pz - 65 -3.193625 5 Li s 97 2.983814 6 Li pz + 14 5.393028 1 Li s 94 5.337042 6 Li s + 33 -5.037975 2 H s 32 -4.894422 2 H s + 102 -4.545089 6 Li s 53 -4.344168 4 H s + 52 -4.272219 4 H s 95 -3.696474 6 Li px + 97 -3.351905 6 Li pz 123 3.053447 7 Li s - Vector 77 Occ=0.000000D+00 E= 2.938346D-01 - MO Center= -5.9D-01, -1.7D+00, -5.4D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.925973D-01 + MO Center= -6.3D-01, -1.6D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.654071 4 H s 33 7.587991 2 H s - 32 5.315428 2 H s 52 -5.114991 4 H s - 127 -3.587953 7 Li s 69 3.547321 5 Li s - 95 3.522490 6 Li px 124 -3.257317 7 Li px - 68 3.157503 5 Li pz 123 -2.899168 7 Li s + 33 8.070147 2 H s 53 -7.986291 4 H s + 52 -5.341706 4 H s 32 5.285600 2 H s + 97 -3.690838 6 Li pz 69 3.624776 5 Li s + 127 -3.451488 7 Li s 68 3.262887 5 Li pz + 124 -3.097044 7 Li px 65 2.929837 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.003121D-01 - MO Center= -1.1D-01, -1.1D+00, -9.8D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.977665D-01 + MO Center= -2.3D-01, -1.3D+00, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.149469 1 Li s 102 -10.042637 6 Li s - 10 -5.278484 1 Li s 6 -4.332373 1 Li s - 9 -3.708877 1 Li pz 7 -3.648719 1 Li px - 73 -3.616120 5 Li s 94 3.447631 6 Li s - 97 -3.433941 6 Li pz 131 -3.160290 7 Li s + 14 16.394613 1 Li s 102 -11.064157 6 Li s + 10 -5.627733 1 Li s 6 -4.579370 1 Li s + 7 -4.000258 1 Li px 9 -3.851396 1 Li pz + 53 3.728717 4 H s 95 -3.308163 6 Li px + 114 2.963295 6 Li dxz 94 2.893194 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.138487D-01 - MO Center= -7.0D-01, -1.2D+00, -7.4D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.127053D-01 + MO Center= -6.3D-01, -1.2D+00, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.462561 5 Li s 131 -6.350999 7 Li s - 69 -3.516268 5 Li s 127 3.345500 7 Li s - 17 2.552845 1 Li pz 15 -2.466907 1 Li px - 53 2.450628 4 H s 65 -2.200864 5 Li s - 33 -2.058931 2 H s 123 2.017106 7 Li s + 73 6.948642 5 Li s 131 -6.949702 7 Li s + 69 -3.942386 5 Li s 127 3.838469 7 Li s + 53 3.288242 4 H s 33 -3.181472 2 H s + 17 2.697825 1 Li pz 15 -2.640294 1 Li px + 65 -2.479384 5 Li s 123 2.382306 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.309341D-01 - MO Center= -5.3D-01, -5.1D-01, -3.6D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.309524D-01 + MO Center= -4.7D-01, -3.1D-01, -4.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.570453 1 Li s 131 -6.561220 7 Li s - 73 -5.933197 5 Li s 10 -2.829382 1 Li s - 123 2.585910 7 Li s 65 2.354939 5 Li s - 26 1.909327 1 Li dxz 127 1.869961 7 Li s - 69 1.677363 5 Li s 102 1.494700 6 Li s + 14 10.703088 1 Li s 131 -6.548500 7 Li s + 73 -6.478755 5 Li s 10 -2.919930 1 Li s + 65 2.525124 5 Li s 123 2.522966 7 Li s + 102 1.832025 6 Li s 127 1.837976 7 Li s + 69 1.816617 5 Li s 26 1.766714 1 Li dxz - Vector 81 Occ=0.000000D+00 E= 3.537587D-01 - MO Center= -2.6D-01, 7.8D-01, -1.4D-01, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.486192D-01 + MO Center= 6.2D-02, 1.5D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.798154 6 Li s 14 -4.945301 1 Li s - 33 3.999071 2 H s 53 3.823897 4 H s - 98 -3.553830 6 Li s 131 -3.118096 7 Li s - 73 -2.193606 5 Li s 103 -1.914693 6 Li px - 105 -1.814142 6 Li pz 6 1.729504 1 Li s + 102 8.770001 6 Li s 33 3.720474 2 H s + 53 3.644169 4 H s 131 -3.562298 7 Li s + 98 -3.473949 6 Li s 73 -3.126313 5 Li s + 94 -1.679674 6 Li s 95 1.642409 6 Li px + 97 1.602652 6 Li pz 103 -1.543379 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.598224D-01 - MO Center= -2.8D-01, -1.1D+00, -4.3D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.619083D-01 + MO Center= -3.5D-01, -9.9D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.093033 7 Li s 73 -11.656986 5 Li s - 53 6.102803 4 H s 17 -5.121994 1 Li pz - 33 -5.101413 2 H s 15 5.027374 1 Li px - 52 2.793407 4 H s 32 -2.719576 2 H s - 88 -2.162992 5 Li dzz 97 2.150949 6 Li pz + 73 10.329781 5 Li s 33 5.971900 2 H s + 14 -4.817314 1 Li s 131 -3.689961 7 Li s + 15 -3.075522 1 Li px 17 2.773548 1 Li pz + 10 2.449955 1 Li s 102 -2.127511 6 Li s + 65 -1.969831 5 Li s 6 1.907374 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.636723D-01 - MO Center= 2.7D-01, 2.1D-01, 2.0D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.621989D-01 + MO Center= 2.5D-02, -1.1D+00, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.314116 6 Li s 73 7.257243 5 Li s - 14 -4.829276 1 Li s 131 4.282377 7 Li s - 10 2.468513 1 Li s 33 2.283942 2 H s - 6 1.873094 1 Li s 94 1.832095 6 Li s - 69 -1.639200 5 Li s 127 -1.592808 7 Li s + 131 12.218619 7 Li s 73 -7.561453 5 Li s + 53 6.761945 4 H s 17 -4.272329 1 Li pz + 15 3.953021 1 Li px 33 -3.644569 2 H s + 14 -3.272339 1 Li s 52 2.530621 4 H s + 32 -2.244571 2 H s 123 -2.068207 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.661045D-01 - MO Center= -9.1D-02, -2.8D-01, -6.2D-01, r^2= 2.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.654433D-01 + MO Center= -5.7D-01, -4.3D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.778831 6 Li s 14 -5.018348 1 Li s - 53 3.097093 4 H s 33 2.949811 2 H s - 98 -2.170653 6 Li s 103 -1.404773 6 Li px - 105 -1.394055 6 Li pz 73 -1.288252 5 Li s - 131 -1.133996 7 Li s 67 0.964600 5 Li py + 102 -4.995864 6 Li s 14 4.651228 1 Li s + 53 -2.764809 4 H s 33 -2.472644 2 H s + 98 1.295699 6 Li s 105 0.962229 6 Li pz + 103 0.950851 6 Li px 125 -0.949073 7 Li py + 117 0.887919 6 Li dzz 67 -0.865292 5 Li py - Vector 85 Occ=0.000000D+00 E= 3.712684D-01 - MO Center= -8.1D-01, -1.4D+00, -6.9D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.709684D-01 + MO Center= -6.6D-01, -1.2D+00, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.190773 7 Li py 67 -1.076132 5 Li py - 102 0.962728 6 Li s 121 -0.869755 7 Li py - 14 -0.865016 1 Li s 129 -0.805662 7 Li py - 63 0.779641 5 Li py 71 0.712506 5 Li py - 73 -0.615248 5 Li s 127 0.569528 7 Li s + 73 1.339986 5 Li s 67 1.218857 5 Li py + 125 -1.178940 7 Li py 131 -1.082397 7 Li s + 63 -0.894147 5 Li py 121 0.860337 7 Li py + 71 -0.817200 5 Li py 129 0.786737 7 Li py + 15 -0.561965 1 Li px 28 0.538738 1 Li dyz - Vector 86 Occ=0.000000D+00 E= 3.722484D-01 - MO Center= -8.6D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.727419D-01 + MO Center= -4.4D-01, -1.0D+00, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.854030 1 Li s 94 -2.326635 6 Li s - 98 -2.297792 6 Li s 10 2.158514 1 Li s - 33 1.781596 2 H s 102 -1.737122 6 Li s - 53 1.670430 4 H s 73 -1.627270 5 Li s - 131 -1.375024 7 Li s 6 1.054922 1 Li s + 14 5.220034 1 Li s 98 -2.534619 6 Li s + 94 -2.507323 6 Li s 73 -2.473011 5 Li s + 131 -2.056156 7 Li s 53 2.014283 4 H s + 10 1.728447 1 Li s 33 1.686140 2 H s + 52 1.041513 4 H s 66 -1.042445 5 Li px - Vector 87 Occ=0.000000D+00 E= 3.860098D-01 - MO Center= -8.9D-02, -1.4D+00, -9.9D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.866541D-01 + MO Center= -1.8D-01, -1.4D+00, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.391535 6 Li s 33 -2.765040 2 H s - 131 -2.589261 7 Li s 73 -2.307254 5 Li s - 94 -2.036879 6 Li s 53 -1.701786 4 H s - 112 1.568099 6 Li dxx 115 1.574381 6 Li dyy - 117 1.307241 6 Li dzz 13 1.118106 1 Li pz + 102 4.308978 6 Li s 33 -2.544787 2 H s + 73 -2.485248 5 Li s 131 -2.238394 7 Li s + 94 -2.166071 6 Li s 53 -1.814666 4 H s + 115 1.679315 6 Li dyy 112 1.642919 6 Li dxx + 117 1.473413 6 Li dzz 13 1.174779 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.884552D-01 - MO Center= -4.1D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.892060D-01 + MO Center= -2.2D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.996645 4 H s 33 -1.987112 2 H s - 11 -1.064845 1 Li px 102 -1.060379 6 Li s - 117 -0.872242 6 Li dzz 126 -0.712362 7 Li pz - 13 0.682153 1 Li pz 7 0.671381 1 Li px - 31 -0.673667 2 H s 51 0.646422 4 H s + 33 2.867342 2 H s 53 -2.773800 4 H s + 11 0.993054 1 Li px 117 0.771767 6 Li dzz + 13 -0.750001 1 Li pz 126 0.745448 7 Li pz + 141 -0.742038 7 Li dxx 31 0.702033 2 H s + 99 0.703629 6 Li px 51 -0.652858 4 H s - Vector 89 Occ=0.000000D+00 E= 3.936437D-01 - MO Center= 5.6D-01, -9.9D-01, 5.6D-01, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 3.927998D-01 + MO Center= 6.7D-01, -1.0D+00, 6.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.022660 6 Li s 53 1.413529 4 H s - 131 -1.356102 7 Li s 73 -1.286458 5 Li s - 33 1.249903 2 H s 96 -1.185725 6 Li py - 100 1.105992 6 Li py 92 1.093658 6 Li py - 98 -1.088919 6 Li s 123 0.862352 7 Li s + 96 1.454546 6 Li py 53 -1.222756 4 H s + 92 -1.119615 6 Li py 100 -1.070918 6 Li py + 33 -0.920714 2 H s 98 0.663291 6 Li s + 8 -0.640263 1 Li py 123 -0.619923 7 Li s + 65 -0.606688 5 Li s 102 -0.600222 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.119811D-01 - MO Center= -9.7D-01, -1.6D+00, -9.5D-01, r^2= 7.1D+00 + Vector 90 Occ=0.000000D+00 E= 4.111421D-01 + MO Center= -9.5D-01, -1.3D+00, -9.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.628653 1 Li py 12 -1.184356 1 Li py - 4 -1.134778 1 Li py 33 1.132343 2 H s - 53 1.119115 4 H s 98 -0.843587 6 Li s - 16 0.757550 1 Li py 32 0.593710 2 H s - 94 -0.590670 6 Li s 52 0.526569 4 H s + 8 1.645602 1 Li py 12 -1.226196 1 Li py + 4 -1.175461 1 Li py 33 1.159572 2 H s + 53 1.061334 4 H s 98 -0.802013 6 Li s + 16 0.771467 1 Li py 94 -0.713943 6 Li s + 32 0.663453 2 H s 52 0.593108 4 H s - Vector 91 Occ=0.000000D+00 E= 4.168652D-01 - MO Center= 3.6D-02, -1.4D+00, -1.3D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.172286D-01 + MO Center= -1.9D-01, -1.5D+00, -9.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.420181 4 H s 97 3.194340 6 Li pz - 33 3.042863 2 H s 26 2.478095 1 Li dxz - 7 2.436954 1 Li px 117 -2.318744 6 Li dzz - 95 2.165456 6 Li px 114 -2.130031 6 Li dxz - 9 2.081942 1 Li pz 52 2.022678 4 H s + 33 4.797980 2 H s 95 3.413880 6 Li px + 53 3.222709 4 H s 112 -2.398801 6 Li dxx + 26 2.382791 1 Li dxz 114 -2.284422 6 Li dxz + 9 2.258195 1 Li pz 32 2.241775 2 H s + 97 2.226765 6 Li pz 98 -2.153550 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.191040D-01 - MO Center= -4.8D-01, -1.3D+00, -1.5D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.189066D-01 + MO Center= -1.7D-01, -1.3D+00, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.856812 2 H s 95 3.053045 6 Li px - 32 2.917199 2 H s 73 -2.491394 5 Li s - 131 2.454512 7 Li s 53 -2.157551 4 H s - 52 -2.075486 4 H s 97 -1.946099 6 Li pz - 126 1.692739 7 Li pz 112 -1.497014 6 Li dxx + 53 4.456778 4 H s 97 3.314612 6 Li pz + 52 3.006496 4 H s 33 -2.831860 2 H s + 131 -2.479286 7 Li s 32 -2.350920 2 H s + 73 2.341300 5 Li s 95 -2.049912 6 Li px + 66 1.636199 5 Li px 117 -1.597847 6 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.463410D-01 - MO Center= -7.2D-01, -1.3D+00, -7.0D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.484923D-01 + MO Center= -7.1D-01, -1.3D+00, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.255019 4 H s 33 5.563625 2 H s - 26 -4.959298 1 Li dxz 98 -4.237512 6 Li s - 68 -3.438681 5 Li pz 124 -3.330312 7 Li px - 52 3.181885 4 H s 88 -2.876918 5 Li dzz - 141 -2.800483 7 Li dxx 32 2.756445 2 H s + 53 5.990889 4 H s 33 5.950319 2 H s + 26 -5.114852 1 Li dxz 98 -4.324495 6 Li s + 68 -3.271077 5 Li pz 124 -3.142407 7 Li px + 52 2.805848 4 H s 32 2.752776 2 H s + 88 -2.722391 5 Li dzz 141 -2.617940 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.580139D-01 - MO Center= 8.0D-01, 4.1D+00, 8.2D-01, r^2= 2.4D+00 + Vector 94 Occ=0.000000D+00 E= 4.628695D-01 + MO Center= 6.9D-01, 4.2D+00, 7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.131046 7 Li s 73 2.041742 5 Li s - 15 -0.644037 1 Li px 17 0.638099 1 Li pz - 47 -0.407156 3 H px 49 0.405589 3 H pz - 154 -0.406261 8 H px 156 0.404451 8 H pz - 132 -0.372812 7 Li px 76 0.363227 5 Li pz + 131 -2.329106 7 Li s 73 2.291575 5 Li s + 17 0.689559 1 Li pz 15 -0.678210 1 Li px + 52 -0.664882 4 H s 32 0.644507 2 H s + 9 -0.538234 1 Li pz 7 0.512364 1 Li px + 13 0.473498 1 Li pz 11 -0.464614 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.710507D-01 - MO Center= -8.7D-01, -1.6D+00, -8.8D-01, r^2= 8.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.714541D-01 + MO Center= -8.7D-01, -1.4D+00, -8.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.167575 7 Li s 32 5.032774 2 H s - 73 -5.016754 5 Li s 52 -4.580753 4 H s - 7 4.105471 1 Li px 9 -4.051046 1 Li pz - 127 -3.371032 7 Li s 69 3.194367 5 Li s - 17 -2.912030 1 Li pz 13 2.895083 1 Li pz + 73 5.367686 5 Li s 131 -5.281521 7 Li s + 52 4.882167 4 H s 32 -4.800056 2 H s + 9 4.153508 1 Li pz 7 -3.962480 1 Li px + 69 -3.415272 5 Li s 127 3.424780 7 Li s + 33 -3.137109 2 H s 53 2.995910 4 H s - Vector 96 Occ=0.000000D+00 E= 4.869128D-01 - MO Center= -6.6D-01, -1.2D+00, -6.7D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.862652D-01 + MO Center= -5.2D-01, -8.3D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.891845 1 Li dzz 24 3.841861 1 Li dxx - 32 -3.003806 2 H s 9 2.932343 1 Li pz - 52 -2.690035 4 H s 7 2.672759 1 Li px - 98 2.486481 6 Li s 6 -2.371570 1 Li s - 102 2.343806 6 Li s 27 2.122636 1 Li dyy + 98 3.992619 6 Li s 29 3.595687 1 Li dzz + 24 3.574651 1 Li dxx 33 -3.413218 2 H s + 53 -3.395315 4 H s 7 3.009857 1 Li px + 9 2.988903 1 Li pz 52 -2.947943 4 H s + 32 -2.890402 2 H s 94 2.198866 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.007612D-01 - MO Center= 7.2D-01, 3.2D+00, 7.4D-01, r^2= 9.0D+00 + Vector 97 Occ=0.000000D+00 E= 4.957830D-01 + MO Center= 5.3D-01, 3.2D+00, 5.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.383252 6 Li s 53 -5.392266 4 H s - 33 -4.796256 2 H s 102 -3.034149 6 Li s - 52 -2.513190 4 H s 32 -2.194795 2 H s - 97 -1.860960 6 Li pz 95 -1.680087 6 Li px - 14 1.536840 1 Li s 96 -1.278116 6 Li py + 98 3.556937 6 Li s 33 -2.991978 2 H s + 53 -2.937343 4 H s 102 -2.479216 6 Li s + 24 -1.752316 1 Li dxx 29 -1.752691 1 Li dzz + 95 -1.460410 6 Li px 97 -1.427673 6 Li pz + 6 1.286297 1 Li s 7 -1.260185 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.163160D-01 + MO Center= -2.7D-01, -1.3D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.588851 7 Li s 65 2.554333 5 Li s + 131 -2.499568 7 Li s 73 2.450836 5 Li s + 9 -2.428873 1 Li pz 88 -2.297075 5 Li dzz + 7 2.273241 1 Li px 141 2.266505 7 Li dxx + 68 -2.208099 5 Li pz 124 2.169101 7 Li px + + Vector 99 Occ=0.000000D+00 E= 5.195549D-01 + MO Center= 2.3D-01, -1.2D+00, 2.0D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.041224 2 H s 53 5.014420 4 H s + 52 4.968455 4 H s 32 4.913285 2 H s + 117 -3.500069 6 Li dzz 112 -3.454934 6 Li dxx + 97 3.241753 6 Li pz 95 3.182830 6 Li px + 98 -3.108060 6 Li s 6 2.342777 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.353363D-01 + MO Center= 6.7D-01, 4.0D+00, 6.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.796415 6 Li s 14 -5.225735 1 Li s + 149 3.750165 8 H s 42 -3.646739 3 H s + 150 -3.176294 8 H s 43 3.007811 3 H s + 33 1.941853 2 H s 53 1.944302 4 H s + 52 1.670873 4 H s 32 1.627237 2 H s + + Vector 101 Occ=0.000000D+00 E= 5.936388D-01 + MO Center= 1.1D-01, -1.6D+00, 5.9D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -7.577152 4 H s 32 7.521788 2 H s + 97 -2.849112 6 Li pz 95 2.783383 6 Li px + 123 -2.606497 7 Li s 65 2.578608 5 Li s + 68 2.315271 5 Li pz 124 -2.226236 7 Li px + 117 1.475200 6 Li dzz 112 -1.459954 6 Li dxx + + Vector 102 Occ=0.000000D+00 E= 6.108937D-01 + MO Center= -4.1D-02, -1.6D+00, 5.7D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.662214 2 H s 52 6.233372 4 H s + 94 -4.859026 6 Li s 6 -3.224434 1 Li s + 124 -2.539296 7 Li px 68 -2.459878 5 Li pz + 95 2.177419 6 Li px 24 2.147892 1 Li dxx + 29 2.124456 1 Li dzz 97 2.039863 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.743272D-01 + MO Center= 1.8D-02, -1.3D+00, 3.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.586510 2 H s 52 -2.501474 4 H s + 73 2.014957 5 Li s 131 -1.978927 7 Li s + 123 -1.070810 7 Li s 65 1.025826 5 Li s + 17 0.963737 1 Li pz 15 -0.942477 1 Li px + 127 0.937172 7 Li s 69 -0.928465 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.069050D-01 + MO Center= 5.4D-02, -1.2D+00, 1.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.639058 4 H s 32 2.614757 2 H s + 94 -2.417961 6 Li s 14 -1.597457 1 Li s + 68 -1.172031 5 Li pz 124 -1.138841 7 Li px + 97 1.096647 6 Li pz 123 -1.070943 7 Li s + 95 1.064086 6 Li px 65 -1.046975 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.575785D-01 + MO Center= -3.7D-01, -1.5D+00, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.200064 2 H s 52 -2.957309 4 H s + 9 -1.868320 1 Li pz 7 1.850835 1 Li px + 24 1.461278 1 Li dxx 29 -1.373800 1 Li dzz + 95 1.071832 6 Li px 33 1.007396 2 H s + 97 -0.973568 6 Li pz 57 0.882576 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.040505D-01 + MO Center= 2.0D-01, -1.3D+00, 1.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.015771 5 Li s 117 -0.986679 6 Li dzz + 112 0.978295 6 Li dxx 95 -0.945778 6 Li px + 97 0.923834 6 Li pz 123 -0.914584 7 Li s + 32 -0.867915 2 H s 59 0.804856 4 H pz + 37 -0.781625 2 H px 33 -0.771156 2 H s + + Vector 107 Occ=0.000000D+00 E= 8.126992D-01 + MO Center= -2.0D-01, -1.3D+00, -2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.304240 4 H s 32 2.249870 2 H s + 6 -1.949457 1 Li s 33 -1.926329 2 H s + 53 -1.866962 4 H s 102 -1.752457 6 Li s + 98 1.741649 6 Li s 7 -1.239315 1 Li px + 9 -1.192592 1 Li pz 14 1.078721 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.284049D-01 + MO Center= 7.2D-01, 4.3D+00, 7.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.778069 6 Li s 98 -1.064822 6 Li s + 131 -0.854696 7 Li s 73 -0.841315 5 Li s + 148 -0.748827 8 H s 41 -0.734286 3 H s + 47 0.655724 3 H px 49 0.654530 3 H pz + 42 0.647842 3 H s 154 -0.644057 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.505892D-01 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.846611 3 H px 49 -0.848274 3 H pz + 154 -0.845671 8 H px 156 0.847037 8 H pz + 73 -0.215656 5 Li s 131 0.204811 7 Li s + 69 -0.133376 5 Li s 127 0.128004 7 Li s + 17 -0.116828 1 Li pz 15 0.114920 1 Li px + + Vector 110 Occ=0.000000D+00 E= 8.521976D-01 + MO Center= 7.3D-01, 4.4D+00, 7.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.192367 3 H py 155 -1.198156 8 H py + 98 -0.642957 6 Li s 14 -0.495952 1 Li s + 10 0.435823 1 Li s 33 0.410922 2 H s + 53 0.402751 4 H s 73 0.293838 5 Li s + 131 0.282930 7 Li s 94 -0.196976 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.747553D-01 + MO Center= -1.7D-01, -1.3D+00, -9.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.863987 7 Li s 65 1.808880 5 Li s + 33 -1.146491 2 H s 53 -1.135602 4 H s + 94 -1.111609 6 Li s 127 1.108421 7 Li s + 69 1.035455 5 Li s 115 0.978297 6 Li dyy + 98 -0.827398 6 Li s 144 -0.716649 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.071098D+00 + MO Center= -8.7D-01, -1.1D+00, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.045161 7 Li dyz 78 0.962499 5 Li dxy + 136 -0.775963 7 Li dxy 81 0.700202 5 Li dyz + 33 0.666756 2 H s 32 0.657454 2 H s + 52 -0.620842 4 H s 53 -0.578239 4 H s + 145 0.474851 7 Li dyz 84 -0.435359 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.077672D+00 + MO Center= -5.3D-01, -1.1D+00, -8.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.229656 5 Li dxy 139 1.152965 7 Li dyz + 14 -0.942122 1 Li s 53 -0.941946 4 H s + 33 -0.892184 2 H s 98 0.764861 6 Li s + 81 0.695557 5 Li dyz 6 0.648654 1 Li s + 136 0.649691 7 Li dxy 52 -0.594235 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.079846D+00 + MO Center= -9.2D-01, -1.2D+00, -4.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.769784 1 Li s 138 -0.697115 7 Li dyy + 80 -0.636033 5 Li dyy 140 0.596471 7 Li dzz + 137 0.586928 7 Li dxz 77 0.577357 5 Li dxx + 79 0.477293 5 Li dxz 53 0.460236 4 H s + 73 0.458825 5 Li s 144 0.389864 7 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.083077D+00 + MO Center= -4.4D-01, -1.1D+00, -9.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.299276 7 Li s 73 1.280004 5 Li s + 79 -0.817416 5 Li dxz 137 0.751796 7 Li dxz + 33 -0.664876 2 H s 80 0.608580 5 Li dyy + 69 0.585726 5 Li s 78 -0.582446 5 Li dxy + 139 0.580093 7 Li dyz 17 0.567075 1 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.103321D+00 + MO Center= 1.9D-01, -1.2D+00, -1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.099800 4 H s 81 -1.029400 5 Li dyz + 33 -0.794619 2 H s 52 0.758996 4 H s + 78 0.760262 5 Li dxy 136 0.626711 7 Li dxy + 87 0.553830 5 Li dyz 97 0.537982 6 Li pz + 123 -0.524680 7 Li s 82 -0.501018 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.105625D+00 + MO Center= -1.4D+00, -1.2D+00, 1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.549303 2 H s 136 -1.205995 7 Li dxy + 98 -1.146305 6 Li s 53 0.980282 4 H s + 32 0.953586 2 H s 81 -0.836705 5 Li dyz + 139 0.824525 7 Li dyz 14 -0.740958 1 Li s + 142 0.693753 7 Li dxy 95 0.567672 6 Li px + + Vector 118 Occ=0.000000D+00 E= 1.116170D+00 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.999297 1 Li s 14 -3.733415 1 Li s + 10 2.312843 1 Li s 131 1.430405 7 Li s + 73 1.394579 5 Li s 123 -1.385362 7 Li s + 27 -1.305326 1 Li dyy 65 -1.306085 5 Li s + 79 -1.100627 5 Li dxz 137 -1.079324 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.125140D+00 + MO Center= 5.1D-01, -1.3D+00, 1.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.544141 6 Li s 53 -2.947902 4 H s + 65 2.538248 5 Li s 98 2.369332 6 Li s + 33 -2.208663 2 H s 123 1.994053 7 Li s + 102 -1.858943 6 Li s 52 -1.404261 4 H s + 115 -1.342715 6 Li dyy 32 -0.931914 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.127028D+00 + MO Center= -3.1D-01, -1.2D+00, 3.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.497952 2 H s 123 -3.345716 7 Li s + 53 -3.068741 4 H s 65 2.969120 5 Li s + 32 2.278739 2 H s 52 -2.043192 4 H s + 127 -1.764107 7 Li s 69 1.730554 5 Li s + 95 1.331379 6 Li px 97 -1.228073 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.142542D+00 + MO Center= 8.0D-01, -1.4D+00, 7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.359132 6 Li dxy 110 1.312307 6 Li dyz + 102 0.999490 6 Li s 113 -0.853316 6 Li dxy + 116 -0.827932 6 Li dyz 14 -0.620639 1 Li s + 94 -0.578968 6 Li s 32 0.500461 2 H s + 52 0.471561 4 H s 33 0.421598 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.154196D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350701 1 Li dxy 22 1.350201 1 Li dyz + 25 -0.784557 1 Li dxy 28 -0.772817 1 Li dyz + 53 -0.749117 4 H s 52 -0.655994 4 H s + 33 -0.642075 2 H s 32 -0.584821 2 H s + 14 -0.454623 1 Li s 65 0.406989 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.157075D+00 + MO Center= -9.0D-02, -1.3D+00, -1.1D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.772075 5 Li s 131 -1.689435 7 Li s + 69 -1.396100 5 Li s 127 1.394946 7 Li s + 123 1.188583 7 Li s 65 -1.147054 5 Li s + 85 0.888988 5 Li dxz 32 -0.874024 2 H s + 110 0.877775 6 Li dyz 143 -0.877545 7 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.157714D+00 + MO Center= 1.5D-01, -1.3D+00, 1.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.465131 2 H s 53 -1.444513 4 H s + 110 -1.014489 6 Li dyz 107 0.988177 6 Li dxy + 73 0.858222 5 Li s 131 -0.815315 7 Li s + 9 -0.793601 1 Li pz 7 0.766865 1 Li px + 32 0.596365 2 H s 52 -0.557872 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.170968D+00 + MO Center= 1.4D-01, -1.5D+00, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.739896 1 Li s 94 2.290138 6 Li s + 108 1.530862 6 Li dxz 14 -1.068925 1 Li s + 112 -1.034035 6 Li dxx 114 -1.030832 6 Li dxz + 117 -1.024549 6 Li dzz 21 -0.892788 1 Li dyy + 10 -0.882262 1 Li s 24 -0.724320 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.186409D+00 + MO Center= -1.7D-01, -1.5D+00, -1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.663048 6 Li s 6 -4.620101 1 Li s + 14 2.549780 1 Li s 102 -1.741622 6 Li s + 115 -1.715054 6 Li dyy 27 1.693787 1 Li dyy + 10 -1.647915 1 Li s 114 1.318849 6 Li dxz + 98 1.286563 6 Li s 112 -1.248318 6 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.198732D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.397467 1 Li dyz 19 1.378323 1 Li dxy + 131 1.038024 7 Li s 28 1.014109 1 Li dyz + 65 1.019135 5 Li s 73 -1.016614 5 Li s + 25 -1.001696 1 Li dxy 123 -0.995842 7 Li s + 33 0.605412 2 H s 53 -0.560832 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.252388D+00 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.492325 5 Li s 131 -1.389891 7 Li s + 52 0.997180 4 H s 23 0.903549 1 Li dzz + 18 -0.897295 1 Li dxx 17 0.879796 1 Li pz + 15 -0.873583 1 Li px 32 -0.872546 2 H s + 33 0.862217 2 H s 53 -0.737100 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.296945D+00 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.604989 5 Li s 123 5.513697 7 Li s + 14 4.069360 1 Li s 94 -3.266923 6 Li s + 131 -1.871529 7 Li s 73 -1.831415 5 Li s + 26 1.711960 1 Li dxz 86 -1.546228 5 Li dyy + 144 -1.511105 7 Li dyy 83 -1.451126 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.341305D+00 + MO Center= 7.3D-01, 4.4D+00, 7.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.524684 3 H s 148 -6.522747 8 H s + 47 2.856360 3 H px 49 2.853276 3 H pz + 154 2.858157 8 H px 156 2.855065 8 H pz + 102 -1.385725 6 Li s 14 1.173807 1 Li s + 149 -1.053710 8 H s 42 1.047140 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.383583D+00 + MO Center= -2.7D-01, -1.4D+00, -4.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.715310 5 Li s 123 5.123180 7 Li s + 83 -2.256697 5 Li dxx 86 -2.123904 5 Li dyy + 88 -2.052894 5 Li dzz 98 -2.035023 6 Li s + 146 -2.034322 7 Li dzz 6 2.016884 1 Li s + 144 -1.916010 7 Li dyy 141 -1.838726 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.419651D+00 + MO Center= -4.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.570586 7 Li s 65 11.572100 5 Li s + 141 4.514697 7 Li dxx 146 4.474682 7 Li dzz + 144 4.243617 7 Li dyy 88 -4.170047 5 Li dzz + 83 -4.110612 5 Li dxx 86 -3.896037 5 Li dyy + 135 2.415495 7 Li dxx 119 2.263665 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.463606D+00 + MO Center= -4.8D-01, -1.2D+00, -7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.581036 5 Li s 123 12.710632 7 Li s + 88 -5.259490 5 Li dzz 141 -4.935575 7 Li dxx + 6 4.848036 1 Li s 83 -4.604422 5 Li dxx + 86 -4.543921 5 Li dyy 146 -4.315203 7 Li dzz + 144 -4.264864 7 Li dyy 53 3.389684 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.497883D+00 + MO Center= -2.9D-01, -1.3D+00, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.772887 7 Li s 65 10.373805 5 Li s + 141 3.891459 7 Li dxx 88 -3.742349 5 Li dzz + 146 3.555735 7 Li dzz 83 -3.412936 5 Li dxx + 144 3.416788 7 Li dyy 86 -3.292394 5 Li dyy + 138 1.998496 7 Li dyy 80 -1.916356 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.524334D+00 + MO Center= 3.7D-01, -1.4D+00, 3.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.844286 6 Li s 6 11.511747 1 Li s + 112 -6.800193 6 Li dxx 117 -6.791859 6 Li dzz + 115 -6.216384 6 Li dyy 29 -4.076535 1 Li dzz + 24 -4.043612 1 Li dxx 27 -3.778543 1 Li dyy + 109 -3.511345 6 Li dyy 65 -3.420109 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.579390D+00 + MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.301923 1 Li s 94 -11.415641 6 Li s + 24 -7.322256 1 Li dxx 29 -7.332308 1 Li dzz + 27 -6.263916 1 Li dyy 112 4.766778 6 Li dxx + 117 4.767414 6 Li dzz 115 3.963618 6 Li dyy + 21 -3.686627 1 Li dyy 2 -3.484746 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.242713D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.783827 6 Li s 41 -1.449203 3 H s + 148 -1.394978 8 H s 40 1.128953 3 H s + 147 1.115115 8 H s 42 1.025824 3 H s + 149 1.014648 8 H s 131 -0.839773 7 Li s + 73 -0.827676 5 Li s 98 -0.831553 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.367796D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.718148 8 H s 41 3.695147 3 H s + 102 3.050685 6 Li s 14 -2.041848 1 Li s + 149 2.010932 8 H s 42 -1.981922 3 H s + 150 -1.448980 8 H s 43 1.394927 3 H s + 147 1.106499 8 H s 40 -1.089905 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.404763D+00 + MO Center= 1.8D-01, -1.4D+00, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.697885 4 H s 32 4.204617 2 H s + 51 -2.286654 4 H s 31 -2.033076 2 H s + 68 -1.394357 5 Li pz 50 1.253381 4 H s + 124 -1.242094 7 Li px 97 1.161134 6 Li pz + 30 1.110082 2 H s 117 -1.087645 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.424663D+00 + MO Center= -8.1D-02, -1.4D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.758947 2 H s 52 -4.152882 4 H s + 31 -2.261018 2 H s 51 1.989185 4 H s + 95 1.451504 6 Li px 97 -1.312410 6 Li pz + 124 -1.260694 7 Li px 30 1.249458 2 H s + 50 -1.103912 4 H s 68 1.092371 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.234260D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.727444 6 Li s 41 -0.555341 3 H s + 148 -0.547955 8 H s 44 -0.521707 3 H px + 46 -0.521160 3 H pz 151 0.522520 8 H px + 153 0.521943 8 H pz 47 0.387549 3 H px + 154 -0.389325 8 H px 49 0.387134 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541689D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.991583 7 Li s 73 0.980513 5 Li s + 44 0.590504 3 H px 46 -0.591396 3 H pz + 151 0.589017 8 H px 153 -0.589856 8 H pz + 17 0.365171 1 Li pz 15 -0.359611 1 Li px + 47 -0.284124 3 H px 49 0.284590 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.560935D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.211648 6 Li s 33 -0.896731 2 H s + 53 -0.882430 4 H s 45 -0.838235 3 H py + 152 -0.833873 8 H py 48 0.412242 3 H py + 155 0.409129 8 H py 99 -0.311315 6 Li px + 101 -0.308784 6 Li pz 94 0.303093 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.700295D+00 + MO Center= 3.2D-02, -1.4D+00, 3.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882121 2 H py 55 -0.875086 4 H py + 38 -0.558514 2 H py 58 0.552741 4 H py + 52 0.469503 4 H s 32 -0.464400 2 H s + 73 -0.345326 5 Li s 131 0.341407 7 Li s + 53 0.297849 4 H s 33 -0.285834 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.726137D+00 + MO Center= 5.0D-02, -1.4D+00, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.888455 4 H py 35 0.882518 2 H py + 32 -0.598253 2 H s 52 -0.592418 4 H s + 38 -0.576136 2 H py 58 -0.578695 4 H py + 33 -0.501664 2 H s 53 -0.497552 4 H s + 14 0.433475 1 Li s 68 0.305368 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.815531D+00 + MO Center= 2.3D-01, -1.4D+00, -2.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.467507 1 Li s 54 -0.931837 4 H px + 36 -0.731734 2 H pz 57 0.696465 4 H px + 7 0.645245 1 Li px 52 -0.608432 4 H s + 10 -0.591267 1 Li s 39 0.547541 2 H pz + 9 0.490461 1 Li pz 102 0.452436 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.827588D+00 + MO Center= -2.0D-01, -1.4D+00, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.981460 2 H pz 32 0.817733 2 H s + 54 -0.800614 4 H px 39 -0.741834 2 H pz + 52 -0.726486 4 H s 9 -0.708267 1 Li pz + 131 0.678694 7 Li s 73 -0.652211 5 Li s + 57 0.603542 4 H px 7 0.570859 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.845697D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.641320 3 H px 46 -0.642242 3 H pz + 151 -0.642452 8 H px 153 0.643413 8 H pz + 47 -0.466036 3 H px 49 0.466699 3 H pz + 154 0.466300 8 H px 156 -0.467003 8 H pz + 73 0.094838 5 Li s 131 -0.089675 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846725D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.905762 3 H py 152 -0.909562 8 H py + 48 -0.659402 3 H py 155 0.661217 8 H py + 10 -0.166977 1 Li s 98 0.164830 6 Li s + 14 0.135548 1 Li s 73 -0.116946 5 Li s + 131 -0.115563 7 Li s 102 0.098812 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.988826D+00 + MO Center= 5.3D-01, -1.4D+00, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.464484 5 Li s 56 -1.089610 4 H pz + 59 0.987765 4 H pz 123 -0.845504 7 Li s + 34 0.686658 2 H px 94 -0.677715 6 Li s + 37 -0.627434 2 H px 86 -0.430641 5 Li dyy + 131 0.374300 7 Li s 83 -0.352856 5 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.997324D+00 + MO Center= -4.3D-01, -1.4D+00, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.667065 6 Li s 123 -1.530828 7 Li s + 34 1.019152 2 H px 65 -0.936510 5 Li s + 37 -0.930277 2 H px 115 -0.753180 6 Li dyy + 117 -0.621609 6 Li dzz 56 0.573297 4 H pz + 6 0.542839 1 Li s 112 -0.533355 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.300493D+00 + MO Center= -3.1D-01, -1.3D+00, -2.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.001942 7 Li s 65 2.949868 5 Li s + 94 2.928220 6 Li s 6 -1.376992 1 Li s + 118 -0.930719 7 Li s 60 -0.910838 5 Li s + 89 -0.839448 6 Li s 33 -0.734306 2 H s + 144 -0.736399 7 Li dyy 86 -0.724004 5 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319209D+00 + MO Center= -6.6D-01, -1.2D+00, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.229862 5 Li s 123 -3.189601 7 Li s + 60 -1.145742 5 Li s 118 1.133987 7 Li s + 73 0.976130 5 Li s 131 -0.971531 7 Li s + 61 0.921840 5 Li s 119 -0.913545 7 Li s + 86 -0.816416 5 Li dyy 83 -0.810927 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357188D+00 + MO Center= -7.8D-01, -1.5D+00, -8.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.451252 1 Li s 65 1.321245 5 Li s + 1 -1.310369 1 Li s 123 1.285138 7 Li s + 2 1.084296 1 Li s 102 -0.955410 6 Li s + 27 -0.873901 1 Li dyy 24 -0.803426 1 Li dxx + 29 -0.803190 1 Li dzz 18 -0.793536 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.418477D+00 + MO Center= 2.5D-01, -1.4D+00, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.829421 6 Li s 6 2.446026 1 Li s + 89 -1.253560 6 Li s 90 1.114459 6 Li s + 1 -0.796184 1 Li s 106 -0.754958 6 Li dxx + 111 -0.750533 6 Li dzz 115 -0.684067 6 Li dyy + 117 -0.659088 6 Li dzz 102 0.652986 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.041717D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641322 3 H s 148 -1.640617 8 H s + 102 -0.949898 6 Li s 47 0.940457 3 H px + 49 0.939446 3 H pz 154 0.940121 8 H px + 156 0.939092 8 H pz 44 -0.826474 3 H px + 46 -0.825584 3 H pz 151 -0.826044 8 H px alpha - beta orbital overlaps @@ -201911,98 +312813,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.742 0.877 0.720 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.754 0.896 0.719 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.896 0.722 0.873 0.964 0.820 0.806 0.884 0.723 0.642 0.668 + beta 11 12 13 14 15 16 17 18 18 21 + overlap 0.916 0.752 0.880 0.971 0.964 0.934 0.887 0.714 0.473 0.760 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 20 22 26 28 25 28 30 29 - overlap 0.675 0.720 0.572 0.727 0.632 0.724 0.693 0.585 0.896 0.829 + beta 20 25 19 22 26 28 24 25 30 31 + overlap 0.803 0.727 0.554 0.726 0.772 0.814 0.896 0.512 0.849 0.518 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 33 35 35 34 37 39 36 38 40 - overlap 0.585 0.681 0.623 0.471 0.738 0.617 0.619 0.890 0.663 0.975 + beta 29 32 33 33 34 35 36 36 39 40 + overlap 0.693 0.695 0.652 0.650 0.693 0.603 0.517 0.692 0.915 0.977 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 46 44 47 49 48 50 - overlap 0.916 0.869 0.794 0.523 0.569 0.797 0.672 0.817 0.688 0.958 + beta 41 42 43 44 46 45 47 49 51 50 + overlap 0.923 0.806 0.757 0.754 0.653 0.756 0.780 0.761 0.635 0.908 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 52 54 56 55 57 58 59 61 - overlap 0.726 0.953 0.898 0.928 0.950 0.936 0.932 0.968 0.912 0.955 + beta 48 52 53 54 56 55 59 57 58 61 + overlap 0.690 0.939 0.933 0.922 0.946 0.951 0.940 0.958 0.953 0.957 alpha 61 62 63 64 65 66 67 68 69 70 beta 60 62 63 64 65 66 67 68 69 70 - overlap 0.975 0.965 0.943 0.953 0.932 0.969 0.990 0.994 0.962 0.946 + overlap 0.961 0.963 0.952 0.969 0.955 0.971 0.990 0.994 0.964 0.937 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.978 0.949 0.970 0.865 0.878 0.946 0.855 0.915 0.890 0.883 + overlap 0.967 0.926 0.946 0.950 0.977 0.973 0.716 0.773 0.887 0.854 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 83 86 82 84 87 88 85 85 91 - overlap 0.606 0.702 0.849 0.962 0.557 0.793 0.942 0.599 0.690 0.781 + beta 81 82 86 83 84 87 88 89 85 91 + overlap 0.803 0.687 0.821 0.801 0.512 0.755 0.926 0.735 0.909 0.750 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 99 100 98 - overlap 0.947 0.848 0.842 0.987 0.997 0.992 0.993 0.816 0.870 0.725 + beta 92 90 93 94 95 96 97 99 98 100 + overlap 0.952 0.848 0.860 0.997 0.996 0.982 0.988 0.982 0.997 0.986 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.916 0.917 1.000 1.000 + overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.996 0.998 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 115 121 118 119 116 120 - overlap 0.996 0.965 0.693 0.684 0.614 0.766 0.756 0.745 0.703 0.744 + beta 111 112 113 114 115 121 118 119 116 120 + overlap 0.996 0.971 0.878 0.671 0.747 0.804 0.816 0.785 0.756 0.860 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 124 124 123 122 126 127 128 129 130 - overlap 0.548 0.470 0.574 0.859 0.878 0.725 0.960 0.964 0.979 0.999 + beta 117 125 123 124 122 126 127 128 129 130 + overlap 0.682 0.576 0.669 0.716 0.943 0.744 0.958 0.962 0.977 0.996 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.993 0.983 0.942 0.872 0.834 0.983 1.000 1.000 1.000 1.000 + beta 131 132 133 135 134 136 137 138 139 140 + overlap 0.992 0.984 0.937 0.929 0.983 0.983 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.999 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.999 0.997 1.000 0.998 0.999 1.000 + overlap 1.000 0.997 1.000 0.998 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7551 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.58813148 y = -1.80683150 z = -0.58906652 + x = -0.54076950 y = -1.81935666 z = -0.53969984 moments of inertia (a.u.) ------------------ - 584.554443509028 -66.696808552362 205.410551107672 - -66.696808552362 719.872622957401 -65.533222563858 - 205.410551107672 -65.533222563858 578.856171459263 + 594.400879200014 -42.687841509667 208.222057669647 + -42.687841509667 726.241085150289 -41.414063452607 + 208.222057669647 -41.414063452607 583.724352996896 Multipole analysis of the density --------------------------------- @@ -202011,20 +312913,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.308192 4.910208 1.650433 -6.252449 - 1 0 1 0 -1.942523 9.713673 6.755943 -18.412140 - 1 0 0 1 0.182864 4.761791 1.678221 -6.257148 + 1 1 0 0 0.354133 4.618416 1.482157 -5.746439 + 1 0 1 0 -2.300962 9.276340 6.968655 -18.545957 + 1 0 0 1 0.368745 4.600021 1.498444 -5.729721 - 2 2 0 0 3.665063 -94.172465 -67.557049 165.394577 - 2 1 1 0 0.488820 -33.356566 -23.634392 57.479777 - 2 1 0 1 -17.843562 33.600032 33.497995 -84.941588 - 2 0 2 0 -11.687219 -124.310106 -109.440985 222.063872 - 2 0 1 1 0.776082 -32.841637 -23.638921 57.256639 - 2 0 0 2 4.717057 -94.660365 -68.881098 168.258519 + 2 2 0 0 3.920207 -93.416299 -67.275918 164.612425 + 2 1 1 0 -0.357840 -26.266514 -18.907843 44.816517 + 2 1 0 1 -17.685388 35.260783 34.530705 -87.476876 + 2 0 2 0 -10.694215 -125.950763 -114.540858 229.797406 + 2 0 1 1 -0.556283 -26.208167 -18.971777 44.623661 + 2 0 0 2 4.854690 -95.453233 -69.031894 169.339817 Line search: - step= 1.00 grad=-1.8D-04 hess= 5.7D-05 energy= -29.708774 mode=downhill - new step= 1.56 predicted energy= -29.708792 + step= 1.00 grad=-2.7D-04 hess= 1.0D-04 energy= -29.708778 mode=downhill + new step= 1.30 predicted energy= -29.708787 -------- Step 46 @@ -202038,14 +312940,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12325533 -1.81179270 -1.09829598 - 2 h 1.0000 -1.07424669 -1.33179619 1.13215579 - 3 h 1.0000 0.54541675 4.25793785 0.56022911 - 4 h 1.0000 1.11019954 -1.31304779 -1.12916087 - 5 li 3.0000 1.57822964 -1.28456146 -3.12839717 - 6 li 3.0000 0.96363127 -0.92647952 0.94408280 - 7 li 3.0000 -3.10045769 -1.29312956 1.60261782 - 8 h 1.0000 1.12522901 4.41306148 1.14572799 + 1 li 3.0000 -1.13492897 -1.56918835 -1.12976659 + 2 h 1.0000 -1.07511814 -1.43243827 1.14546322 + 3 h 1.0000 0.44741777 4.40951418 0.46538646 + 4 h 1.0000 1.15655778 -1.41690338 -1.09147355 + 5 li 3.0000 1.61510241 -1.17049815 -3.08605209 + 6 li 3.0000 1.00888257 -1.37787014 1.00217516 + 7 li 3.0000 -3.03337926 -1.18812093 1.66727629 + 8 h 1.0000 1.04021233 4.45569715 1.05595059 Atomic Mass ----------- @@ -202054,13 +312956,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5914035136 + Effective nuclear repulsion energy (a.u.) 15.5820616909 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.3097151941 -18.7493593091 -6.2947256613 + -5.7899314524 -18.7104851145 -5.7896952459 NWChem DFT Module @@ -202094,9 +312996,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -202120,7 +313022,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -202132,1957 +313034,3180 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2956.7 - Time prior to 1st pass: 2956.7 + Time after variat. SCF: 216.2 + Time prior to 1st pass: 216.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7087559372 -4.53D+01 1.68D-04 2.72D-05 2960.3 - 1.36D-04 2.58D-05 - d= 0,ls=0.0,diis 2 -29.7087827568 -2.68D-05 2.01D-04 6.40D-06 2963.9 - 4.79D-05 4.44D-06 - d= 0,ls=0.0,diis 3 -29.7087497390 3.30D-05 2.43D-04 1.46D-05 2967.4 - 2.11D-05 5.33D-06 - d= 0,ls=0.0,diis 4 -29.7087696633 -1.99D-05 1.13D-04 8.25D-06 2971.0 - 1.43D-05 3.00D-06 - d= 0,ls=0.0,diis 5 -29.7087942364 -2.46D-05 1.64D-05 1.09D-07 2974.6 - 3.68D-06 5.68D-08 - d= 0,ls=0.0,diis 6 -29.7087944162 -1.80D-07 1.51D-05 2.85D-08 2978.1 - 1.92D-06 1.38D-08 - d= 0,ls=0.0,diis 7 -29.7087944849 -6.88D-08 3.86D-06 1.45D-09 2981.6 - 6.26D-07 6.16D-10 + d= 0,ls=0.0,diis 1 -29.7087706744 -4.53D+01 1.47D-04 1.53D-05 216.4 + 1.05D-04 1.50D-05 + d= 0,ls=0.0,diis 2 -29.7087833235 -1.26D-05 2.12D-04 2.44D-06 216.6 + 2.34D-05 1.22D-06 + d= 0,ls=0.0,diis 3 -29.7087405873 4.27D-05 1.91D-04 1.54D-05 216.9 + 1.59D-05 5.11D-06 + d= 0,ls=0.0,diis 4 -29.7087843402 -4.38D-05 4.10D-05 1.59D-06 217.1 + 7.49D-06 6.63D-07 + d= 0,ls=0.0,diis 5 -29.7087885581 -4.22D-06 1.69D-05 4.97D-08 217.3 + 2.07D-06 1.92D-08 + d= 0,ls=0.0,diis 6 -29.7087886505 -9.24D-08 8.52D-06 1.13D-08 217.5 + 1.08D-06 5.28D-09 - Total DFT energy = -29.708794484908 - One electron energy = -69.991946667134 - Coulomb energy = 30.520453772407 - Exchange-Corr. energy = -5.828705103740 - Nuclear repulsion energy = 15.591403513560 + Total DFT energy = -29.708788650485 + One electron energy = -69.977017100960 + Coulomb energy = 30.516014208917 + Exchange-Corr. energy = -5.829847449352 + Nuclear repulsion energy = 15.582061690910 - Numeric. integr. density = 14.999998835818 + Numeric. integr. density = 15.000000393186 - Total iterative time = 24.9s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.783186D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782689D+00 + MO Center= -3.0D+00, -1.2D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587425 5 Li s 61 0.435152 5 Li s + 118 0.587420 7 Li s 119 0.435210 7 Li s + 123 0.088138 7 Li s 131 -0.063189 7 Li s + 33 0.042837 2 H s 141 -0.042362 7 Li dxx + 146 -0.038417 7 Li dzz 144 -0.036211 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-1.781874D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.782156D+00 + MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587440 7 Li s 119 0.435403 7 Li s + 60 0.587433 5 Li s 61 0.435286 5 Li s + 65 0.088174 5 Li s 73 -0.062220 5 Li s + 88 -0.042364 5 Li dzz 53 0.041208 4 H s + 83 -0.038220 5 Li dxx 86 -0.036023 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.770020D+00 - MO Center= 9.6D-01, -9.3D-01, 9.4D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.769910D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587420 6 Li s 90 0.434691 6 Li s + 89 0.587432 6 Li s 90 0.434498 6 Li s + 94 0.075732 6 Li s 112 -0.043831 6 Li dxx + 117 -0.043893 6 Li dzz 33 0.038486 2 H s + 53 0.037566 4 H s 115 -0.036391 6 Li dyy + 102 -0.031118 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752820D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.753357D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588253 1 Li s 2 0.430069 1 Li s + 1 0.588256 1 Li s 2 0.430049 1 Li s + 6 0.117314 1 Li s 24 -0.053001 1 Li dxx + 29 -0.053170 1 Li dzz 27 -0.044874 1 Li dyy + 14 -0.037444 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.433225D-01 - MO Center= 8.3D-01, 4.3D+00, 8.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.387294D-01 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246329 3 H s 148 0.246897 8 H s - 42 0.197305 3 H s 102 0.198123 6 Li s - 40 0.182380 3 H s 147 0.181902 8 H s - 149 0.181716 8 H s + 41 0.246942 3 H s 148 0.247264 8 H s + 42 0.191621 3 H s 149 0.184192 8 H s + 40 0.182251 3 H s 147 0.182049 8 H s + 102 0.096129 6 Li s 73 -0.047271 5 Li s + 98 0.046674 6 Li s 131 -0.045285 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.902492D-01 - MO Center= -1.9D-02, -1.3D+00, -1.1D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.910813D-01 + MO Center= -1.2D-01, -1.4D+00, 4.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.301834 4 H s 32 0.295201 2 H s - 94 0.233185 6 Li s 6 0.193785 1 Li s - 51 0.169601 4 H s 31 0.163695 2 H s + 32 0.316218 2 H s 52 0.291349 4 H s + 94 0.229081 6 Li s 6 0.194152 1 Li s + 31 0.173948 2 H s 51 0.159020 4 H s + 30 0.118710 2 H s 50 0.108871 4 H s + 102 -0.105563 6 Li s 123 0.102381 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.630775D-01 - MO Center= -9.6D-02, -1.3D+00, -4.4D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.643755D-01 + MO Center= 4.8D-02, -1.4D+00, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.331230 2 H s 52 -0.319512 4 H s - 31 0.188709 2 H s 51 -0.183280 4 H s + 52 -0.341215 4 H s 32 0.317316 2 H s + 51 -0.192067 4 H s 31 0.179701 2 H s + 65 -0.146703 5 Li s 123 0.140242 7 Li s + 73 0.128255 5 Li s 131 -0.128797 7 Li s + 50 -0.126519 4 H s 30 0.117991 2 H s - Vector 8 Occ=1.000000D+00 E=-1.620376D-01 - MO Center= -1.7D+00, -1.6D+00, -1.5D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.620374D-01 + MO Center= -1.6D+00, -1.3D+00, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.288833 6 Li s 10 0.273157 1 Li s - 6 0.230593 1 Li s 123 0.225807 7 Li s - 65 0.221459 5 Li s 69 0.210145 5 Li s - 127 0.206234 7 Li s 98 -0.179774 6 Li s - 7 -0.150435 1 Li px + 102 -0.276150 6 Li s 10 0.268999 1 Li s + 6 0.231772 1 Li s 65 0.222891 5 Li s + 123 0.223647 7 Li s 127 0.211021 7 Li s + 69 0.203603 5 Li s 98 -0.176946 6 Li s + 7 -0.154275 1 Li px 9 -0.152277 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.473797D-01 - MO Center= -1.2D+00, -1.4D+00, -1.6D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.473785D-01 + MO Center= -1.5D+00, -1.1D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.332628 5 Li s 65 0.327875 5 Li s - 131 -0.314692 7 Li s 123 -0.297518 7 Li s - 69 0.264593 5 Li s 127 -0.223641 7 Li s - 68 -0.183134 5 Li pz 124 0.171413 7 Li px - 53 -0.158609 4 H s + 131 -0.325274 7 Li s 123 -0.323484 7 Li s + 73 0.309995 5 Li s 65 0.305801 5 Li s + 127 -0.256644 7 Li s 69 0.233274 5 Li s + 124 0.179563 7 Li px 68 -0.171134 5 Li pz + 33 0.168556 2 H s 53 -0.156629 4 H s - Vector 10 Occ=0.000000D+00 E=-1.318353D-01 - MO Center= 9.8D-02, -9.7D-01, 1.5D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.322122D-01 + MO Center= 2.3D-01, -1.1D+00, 2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.104903 1 Li s 102 -0.524007 6 Li s - 127 -0.386450 7 Li s 131 -0.387677 7 Li s - 73 -0.378297 5 Li s 98 -0.376366 6 Li s - 69 -0.369137 5 Li s 10 0.335450 1 Li s - 6 0.266682 1 Li s 94 -0.229258 6 Li s + 14 1.107459 1 Li s 102 -0.571666 6 Li s + 98 -0.458319 6 Li s 69 -0.386783 5 Li s + 127 -0.382213 7 Li s 10 0.372723 1 Li s + 73 -0.363210 5 Li s 131 -0.358912 7 Li s + 6 0.256308 1 Li s 94 -0.209780 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.202328D-01 - MO Center= -1.9D-01, -2.0D+00, -3.1D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.205590D-01 + MO Center= -3.2D-01, -2.2D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.596631 6 Li s 102 0.541604 6 Li s - 73 -0.298935 5 Li s 131 -0.279276 7 Li s - 100 -0.224497 6 Li py 53 -0.209641 4 H s - 33 -0.207890 2 H s 8 -0.170408 1 Li py - 71 -0.164995 5 Li py 14 0.155572 1 Li s + 98 0.523648 6 Li s 102 0.445935 6 Li s + 73 -0.299407 5 Li s 131 -0.262597 7 Li s + 14 0.236015 1 Li s 100 -0.233718 6 Li py + 53 -0.201161 4 H s 33 -0.194343 2 H s + 129 -0.162578 7 Li py 71 -0.153790 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.166622D-01 - MO Center= 4.4D-01, -7.0D-01, 5.6D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.171040D-01 + MO Center= 6.2D-01, -9.3D-01, 5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.358888 6 Li s 131 -0.676920 7 Li s - 73 -0.450818 5 Li s 10 0.314594 1 Li s - 94 0.301978 6 Li s 99 0.287552 6 Li px - 98 0.244970 6 Li s 101 0.245271 6 Li pz - 53 -0.209248 4 H s 15 -0.177622 1 Li px + 102 1.461893 6 Li s 73 -0.706614 5 Li s + 131 -0.518569 7 Li s 98 0.385921 6 Li s + 33 -0.275322 2 H s 94 0.254048 6 Li s + 101 0.251219 6 Li pz 10 0.220222 1 Li s + 99 0.206328 6 Li px 53 -0.195539 4 H s - Vector 13 Occ=0.000000D+00 E=-1.137359D-01 - MO Center= 1.3D-01, -9.1D-01, 1.2D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.139806D-01 + MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.734818 5 Li s 131 -1.723430 7 Li s - 17 0.726870 1 Li pz 15 -0.704651 1 Li px - 33 0.408446 2 H s 53 -0.382920 4 H s - 70 0.340367 5 Li px 101 -0.324629 6 Li pz - 130 -0.325371 7 Li pz 99 0.282160 6 Li px + 131 -1.753992 7 Li s 73 1.660644 5 Li s + 15 -0.697945 1 Li px 17 0.694915 1 Li pz + 53 -0.434930 4 H s 33 0.389491 2 H s + 130 -0.348920 7 Li pz 70 0.336993 5 Li px + 99 0.319989 6 Li px 101 -0.286775 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.796767D-02 - MO Center= -7.9D-01, -1.6D+00, -7.4D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.797634D-02 + MO Center= -7.2D-01, -1.5D+00, -8.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.517575 7 Li s 73 -0.463141 5 Li s - 71 -0.405673 5 Li py 129 0.399861 7 Li py - 17 -0.276746 1 Li pz 15 0.264883 1 Li px - 125 0.201008 7 Li py 67 -0.199275 5 Li py - 75 -0.180776 5 Li py 133 0.175546 7 Li py + 73 0.604462 5 Li s 131 -0.593676 7 Li s + 71 0.420097 5 Li py 129 -0.420858 7 Li py + 15 -0.296515 1 Li px 17 0.294212 1 Li pz + 67 0.199123 5 Li py 125 -0.196674 7 Li py + 133 -0.194283 7 Li py 75 0.188487 5 Li py - Vector 15 Occ=0.000000D+00 E=-8.543355D-02 - MO Center= 7.7D-01, -9.5D-01, 7.6D-01, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-8.708264D-02 + MO Center= 7.7D-01, -9.8D-01, 7.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.882904 1 Li s 102 -1.741681 6 Li s - 100 -0.940850 6 Li py 53 -0.721106 4 H s - 98 0.713701 6 Li s 33 -0.708598 2 H s - 43 0.695086 3 H s 150 -0.619426 8 H s - 104 -0.561861 6 Li py 16 0.503397 1 Li py + 14 2.992213 1 Li s 102 -2.207909 6 Li s + 100 -0.835273 6 Li py 104 -0.665428 6 Li py + 98 0.576967 6 Li s 43 0.532331 3 H s + 150 -0.513401 8 H s 15 0.491325 1 Li px + 73 -0.434821 5 Li s 17 0.429276 1 Li pz - Vector 16 Occ=0.000000D+00 E=-8.436893D-02 - MO Center= 2.2D-01, -4.7D-01, 7.6D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.358658D-02 + MO Center= 2.5D-01, -1.1D+00, 2.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.790567 1 Li s 131 -1.289904 7 Li s - 73 -1.282598 5 Li s 53 0.489143 4 H s - 98 0.479984 6 Li s 72 -0.477196 5 Li pz - 128 -0.442700 7 Li px 76 -0.433766 5 Li pz - 132 -0.414126 7 Li px 33 0.397463 2 H s + 131 1.202510 7 Li s 73 1.161700 5 Li s + 33 -0.774813 2 H s 14 -0.769485 1 Li s + 102 -0.762862 6 Li s 53 -0.727176 4 H s + 128 0.506220 7 Li px 72 0.480723 5 Li pz + 132 0.429769 7 Li px 76 0.413516 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.841049D-02 - MO Center= 6.6D-01, -8.3D-01, 8.5D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.806679D-02 + MO Center= 8.4D-01, -1.2D+00, 7.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.804522 7 Li s 73 -1.768119 5 Li s - 33 1.713983 2 H s 53 -1.652801 4 H s - 15 0.897141 1 Li px 17 -0.792336 1 Li pz - 99 0.716839 6 Li px 101 -0.719294 6 Li pz - 103 0.641316 6 Li px 105 -0.602434 6 Li pz + 33 1.763130 2 H s 53 -1.760496 4 H s + 73 -1.743385 5 Li s 131 1.634335 7 Li s + 17 -0.858756 1 Li pz 15 0.845177 1 Li px + 101 -0.744056 6 Li pz 99 0.719813 6 Li px + 105 -0.576045 6 Li pz 103 0.536810 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.653292D-02 - MO Center= -1.1D+00, -7.0D-01, -1.4D+00, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.635896D-02 + MO Center= -1.4D+00, -3.4D-01, -1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.816380 1 Li s 102 -2.906656 6 Li s - 17 1.022359 1 Li pz 15 0.863534 1 Li px - 69 -0.764600 5 Li s 53 0.675752 4 H s - 10 -0.655529 1 Li s 127 -0.654032 7 Li s - 104 0.617655 6 Li py 131 -0.595181 7 Li s + 14 5.651621 1 Li s 102 -2.930549 6 Li s + 15 1.053980 1 Li px 17 0.997928 1 Li pz + 10 -0.844015 1 Li s 127 -0.800070 7 Li s + 69 -0.752885 5 Li s 73 -0.749599 5 Li s + 131 -0.566850 7 Li s 12 -0.469239 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.208159D-02 - MO Center= 4.5D-01, -1.4D-01, 4.1D-01, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-7.142302D-02 + MO Center= -6.8D-01, -1.3D+00, -5.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.304847 6 Li s 14 -2.089914 1 Li s - 73 -1.549844 5 Li s 131 -1.475743 7 Li s - 98 -1.394085 6 Li s 150 0.655094 8 H s - 103 -0.648876 6 Li px 105 -0.645717 6 Li pz - 53 0.625243 4 H s 33 0.607897 2 H s + 102 5.990681 6 Li s 14 -2.894250 1 Li s + 131 -1.660761 7 Li s 73 -1.638554 5 Li s + 103 -0.906719 6 Li px 105 -0.877525 6 Li pz + 98 -0.750649 6 Li s 150 0.502252 8 H s + 133 0.496675 7 Li py 75 0.482232 5 Li py - Vector 20 Occ=0.000000D+00 E=-6.923138D-02 - MO Center= 9.0D-01, -1.7D+00, 2.8D-01, r^2= 5.4D+01 + Vector 20 Occ=0.000000D+00 E=-6.990806D-02 + MO Center= -7.8D-01, -2.1D+00, -6.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.642657 1 Li s 150 0.947425 8 H s - 43 -0.941535 3 H s 98 -0.928980 6 Li s - 10 0.902055 1 Li s 69 -0.752382 5 Li s - 131 -0.648143 7 Li s 127 -0.642642 7 Li s - 12 0.631208 1 Li py 75 -0.483265 5 Li py + 14 4.484249 1 Li s 73 -3.112899 5 Li s + 131 -3.061589 7 Li s 102 2.150642 6 Li s + 33 -1.208807 2 H s 53 -1.187043 4 H s + 10 -0.996220 1 Li s 15 0.868875 1 Li px + 17 0.808825 1 Li pz 98 0.751049 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.876606D-02 - MO Center= -1.1D+00, -1.9D+00, -1.6D+00, r^2= 4.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.742279D-02 + MO Center= -3.2D-01, -1.3D+00, 2.1D+00, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.719918 1 Li s 73 -2.933845 5 Li s - 131 -2.529208 7 Li s 15 1.240749 1 Li px - 10 -1.149827 1 Li s 17 1.127775 1 Li pz - 53 -0.887263 4 H s 33 -0.859532 2 H s - 69 0.585448 5 Li s 104 0.537255 6 Li py + 14 2.700413 1 Li s 131 -2.554483 7 Li s + 102 -2.510361 6 Li s 98 1.752824 6 Li s + 10 -1.416061 1 Li s 73 1.159423 5 Li s + 127 1.098302 7 Li s 33 -0.886650 2 H s + 17 0.784295 1 Li pz 53 -0.627122 4 H s - Vector 22 Occ=0.000000D+00 E=-6.684968D-02 - MO Center= -2.9D+00, -9.0D-01, -2.0D+00, r^2= 6.3D+01 + Vector 22 Occ=0.000000D+00 E=-6.684553D-02 + MO Center= -9.3D-01, -3.9D-01, -3.2D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.477409 7 Li s 73 5.188768 5 Li s - 17 1.420954 1 Li pz 15 -1.278947 1 Li px - 127 1.092324 7 Li s 69 -0.952094 5 Li s - 134 0.839479 7 Li pz 74 -0.825230 5 Li px - 33 -0.523369 2 H s 103 -0.476467 6 Li px + 73 6.043426 5 Li s 131 -5.772514 7 Li s + 15 -1.597972 1 Li px 17 1.494590 1 Li pz + 69 -1.196510 5 Li s 74 -0.970933 5 Li px + 134 0.899351 7 Li pz 127 0.733088 7 Li s + 102 0.710013 6 Li s 53 0.689138 4 H s - Vector 23 Occ=0.000000D+00 E=-6.394185D-02 - MO Center= -1.4D+00, -5.5D-01, -1.4D+00, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.288226D-02 + MO Center= -1.5D+00, 6.0D-01, -1.2D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.089880 1 Li py 98 -1.812171 6 Li s - 102 -1.354494 6 Li s 43 0.880405 3 H s - 75 -0.836109 5 Li py 10 -0.830500 1 Li s - 73 0.833176 5 Li s 133 -0.826116 7 Li py - 53 0.796853 4 H s 33 0.743537 2 H s + 102 -3.592707 6 Li s 14 3.312445 1 Li s + 16 1.810130 1 Li py 98 -1.768159 6 Li s + 10 -1.712046 1 Li s 17 0.759860 1 Li pz + 33 0.744155 2 H s 53 0.683985 4 H s + 75 -0.658986 5 Li py 73 0.654954 5 Li s - Vector 24 Occ=0.000000D+00 E=-6.190179D-02 - MO Center= -4.6D-01, -9.4D-01, -5.2D-01, r^2= 5.4D+01 + Vector 24 Occ=0.000000D+00 E=-6.186542D-02 + MO Center= -2.8D-01, -9.2D-01, -5.0D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.386066 7 Li s 73 4.118977 5 Li s - 105 1.568861 6 Li pz 103 -1.462311 6 Li px - 132 -1.150417 7 Li px 17 1.064828 1 Li pz - 76 1.063545 5 Li pz 11 1.038131 1 Li px - 13 -0.962328 1 Li pz 101 0.833076 6 Li pz + 131 -5.016531 7 Li s 73 4.906340 5 Li s + 103 -1.605390 6 Li px 105 1.509350 6 Li pz + 15 -1.303632 1 Li px 132 -1.298746 7 Li px + 76 1.163713 5 Li pz 17 1.094276 1 Li pz + 13 -1.029184 1 Li pz 11 0.977722 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.013658D-02 - MO Center= -2.5D+00, -1.9D+00, -2.1D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.938765D-02 + MO Center= -1.9D+00, -2.0D+00, -2.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.657625 1 Li s 102 -3.632096 6 Li s - 10 1.887993 1 Li s 17 1.730038 1 Li pz - 15 1.599528 1 Li px 127 -0.896828 7 Li s - 69 -0.817602 5 Li s 76 -0.657848 5 Li pz - 16 0.573611 1 Li py 43 0.533168 3 H s + 14 5.261251 1 Li s 102 -4.837386 6 Li s + 15 2.051996 1 Li px 17 1.977507 1 Li pz + 10 0.982876 1 Li s 16 0.803248 1 Li py + 69 -0.769213 5 Li s 127 -0.711627 7 Li s + 98 0.684242 6 Li s 132 -0.528061 7 Li px - Vector 26 Occ=0.000000D+00 E=-5.539939D-02 - MO Center= -4.6D-01, -2.5D+00, -5.1D-01, r^2= 6.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.505488D-02 + MO Center= -6.1D-01, -2.3D+00, -7.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.470628 7 Li s 73 3.344614 5 Li s - 103 -1.135713 6 Li px 105 1.067974 6 Li pz - 75 -1.046474 5 Li py 127 -1.040410 7 Li s - 69 1.006663 5 Li s 133 0.986940 7 Li py - 132 -0.950649 7 Li px 76 0.931514 5 Li pz + 131 2.053882 7 Li s 73 -1.677426 5 Li s + 102 -1.679968 6 Li s 14 1.303877 1 Li s + 75 1.174737 5 Li py 133 -1.106965 7 Li py + 103 1.030847 6 Li px 127 0.853442 7 Li s + 69 -0.830314 5 Li s 11 0.468874 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.236646D-02 - MO Center= 2.2D+00, 5.0D-01, 2.2D+00, r^2= 4.2D+01 + Vector 27 Occ=0.000000D+00 E=-5.478325D-02 + MO Center= 1.1D+00, 2.6D-01, 1.2D+00, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.698058 6 Li s 14 -4.067139 1 Li s - 131 -3.569489 7 Li s 73 -3.173918 5 Li s - 103 -2.553946 6 Li px 105 -2.365812 6 Li pz - 150 2.106112 8 H s 43 -1.975390 3 H s - 98 1.837416 6 Li s 10 -1.458470 1 Li s + 102 21.118337 6 Li s 14 -16.784327 1 Li s + 105 -3.939588 6 Li pz 103 -3.689984 6 Li px + 98 3.211091 6 Li s 17 -3.062157 1 Li pz + 15 -2.987254 1 Li px 73 -2.653976 5 Li s + 10 -2.618573 1 Li s 43 -2.039831 3 H s - Vector 28 Occ=0.000000D+00 E=-5.130475D-02 - MO Center= -1.2D-01, -8.6D-01, 4.8D-02, r^2= 7.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.127605D-02 + MO Center= 8.5D-02, -1.2D+00, 1.3D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.023213 5 Li s 131 -6.479415 7 Li s - 105 3.413751 6 Li pz 103 -3.216874 6 Li px - 76 2.967142 5 Li pz 132 -2.925389 7 Li px - 127 -1.718030 7 Li s 69 1.707342 5 Li s - 15 1.635300 1 Li px 17 -1.552845 1 Li pz + 131 -7.374738 7 Li s 73 6.717441 5 Li s + 103 -3.475009 6 Li px 105 3.260966 6 Li pz + 132 -3.131345 7 Li px 76 3.016135 5 Li pz + 127 -1.946353 7 Li s 69 1.912250 5 Li s + 17 -1.616582 1 Li pz 15 1.438914 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.434796D-02 - MO Center= -3.4D-01, 1.1D-02, -3.7D-01, r^2= 6.5D+01 + Vector 29 Occ=0.000000D+00 E=-4.533830D-02 + MO Center= 2.0D-01, -1.8D+00, 2.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.211013 6 Li s 43 -2.484287 3 H s - 131 -2.450631 7 Li s 150 2.170511 8 H s - 73 -2.135167 5 Li s 98 1.814642 6 Li s - 104 -1.682283 6 Li py 16 1.512429 1 Li py - 76 -1.402996 5 Li pz 132 -1.372970 7 Li px + 14 19.080719 1 Li s 102 -18.234161 6 Li s + 98 -3.302664 6 Li s 103 2.781970 6 Li px + 105 2.697618 6 Li pz 17 2.446480 1 Li pz + 104 2.239966 6 Li py 15 2.188576 1 Li px + 10 2.112908 1 Li s 33 1.555789 2 H s - Vector 30 Occ=0.000000D+00 E=-4.226742D-02 - MO Center= -1.6D+00, -9.3D-01, -1.6D+00, r^2= 6.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.189332D-02 + MO Center= -1.4D+00, -1.0D+00, -1.4D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.572364 1 Li s 102 -32.436644 6 Li s - 73 -12.279000 5 Li s 131 -10.735434 7 Li s - 15 5.824917 1 Li px 103 5.271571 6 Li px - 105 5.227267 6 Li pz 16 5.060382 1 Li py - 17 4.804004 1 Li pz 10 4.059487 1 Li s + 14 34.218961 1 Li s 131 -16.511031 7 Li s + 73 -14.189753 5 Li s 134 4.140494 7 Li pz + 74 3.770002 5 Li px 16 3.504528 1 Li py + 102 -3.460482 6 Li s 132 -1.918067 7 Li px + 10 1.813526 1 Li s 76 -1.739496 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.076007D-02 - MO Center= 5.6D-02, -1.9D+00, -8.6D-02, r^2= 6.2D+01 + Vector 31 Occ=0.000000D+00 E=-3.995086D-02 + MO Center= 3.8D-01, -7.6D-01, 4.4D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.565157 6 Li s 14 -14.587130 1 Li s - 15 -5.288181 1 Li px 131 -5.153691 7 Li s - 17 -4.801949 1 Li pz 98 4.137140 6 Li s - 103 -4.080688 6 Li px 73 -3.790105 5 Li s - 105 -3.779940 6 Li pz 104 -2.690597 6 Li py + 14 30.348862 1 Li s 131 -11.929546 7 Li s + 73 -10.001292 5 Li s 102 -8.433740 6 Li s + 17 5.231675 1 Li pz 15 4.489611 1 Li px + 132 -3.498742 7 Li px 76 -3.247530 5 Li pz + 10 2.776074 1 Li s 105 2.153791 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.883564D-02 - MO Center= -6.2D-01, -1.8D-01, -8.2D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.642138D-02 + MO Center= -8.8D-01, -1.9D+00, -7.5D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.764974 6 Li s 131 -9.269284 7 Li s - 73 -8.207627 5 Li s 14 -5.683309 1 Li s - 103 -2.998413 6 Li px 105 -2.975605 6 Li pz - 132 -2.651503 7 Li px 76 -2.631892 5 Li pz - 15 -2.022144 1 Li px 75 -1.842390 5 Li py + 14 30.472775 1 Li s 131 -14.372248 7 Li s + 102 -8.206121 6 Li s 73 -7.622287 5 Li s + 17 4.301876 1 Li pz 134 2.904671 7 Li pz + 133 2.344139 7 Li py 132 -2.262789 7 Li px + 75 2.083792 5 Li py 98 -2.091971 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.566281D-02 - MO Center= 1.6D-01, -2.2D+00, -1.4D+00, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-3.509739D-02 + MO Center= -2.1D+00, -2.1D+00, -2.2D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.281555 5 Li s 131 -16.273132 7 Li s - 14 -13.783752 1 Li s 15 -13.540312 1 Li px - 17 13.441563 1 Li pz 102 -13.112921 6 Li s - 76 6.910311 5 Li pz 74 -6.667201 5 Li px - 75 -3.157245 5 Li py 105 2.919264 6 Li pz + 73 78.526970 5 Li s 131 -77.236854 7 Li s + 17 34.978254 1 Li pz 15 -34.605097 1 Li px + 74 -12.922142 5 Li px 134 12.865447 7 Li pz + 76 9.267480 5 Li pz 132 -8.807148 7 Li px + 75 -3.341982 5 Li py 103 -3.172119 6 Li px - Vector 34 Occ=0.000000D+00 E=-3.548176D-02 - MO Center= -2.5D+00, -2.6D+00, -7.2D-01, r^2= 8.1D+01 + Vector 34 Occ=0.000000D+00 E=-3.354991D-02 + MO Center= 1.3D+00, -1.4D+00, 1.0D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 81.977253 7 Li s 73 -69.268190 5 Li s - 17 -34.646343 1 Li pz 15 33.711776 1 Li px - 134 -13.061780 7 Li pz 74 11.156214 5 Li px - 132 10.342121 7 Li px 14 -8.555274 1 Li s - 76 -7.723006 5 Li pz 133 -4.498494 7 Li py + 131 -22.474091 7 Li s 73 22.262893 5 Li s + 17 11.463034 1 Li pz 15 -11.244311 1 Li px + 74 -3.646628 5 Li px 134 3.658882 7 Li pz + 33 2.450417 2 H s 53 -2.363668 4 H s + 103 -1.447289 6 Li px 105 1.313361 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.428804D-02 - MO Center= 9.3D-01, -9.2D-01, 1.1D+00, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-3.175321D-02 + MO Center= -1.7D+00, -1.3D+00, -1.7D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.932176 5 Li s 131 -6.329556 7 Li s - 15 -4.102149 1 Li px 17 4.030416 1 Li pz - 53 -2.559556 4 H s 33 2.472759 2 H s - 13 -1.611905 1 Li pz 11 1.542857 1 Li px - 101 -1.088547 6 Li pz 103 -1.051870 6 Li px + 102 32.349848 6 Li s 73 -19.166043 5 Li s + 131 -18.858964 7 Li s 14 5.447179 1 Li s + 103 -4.860696 6 Li px 105 -4.850469 6 Li pz + 76 -4.560272 5 Li pz 132 -4.464700 7 Li px + 134 3.700919 7 Li pz 74 3.665888 5 Li px - Vector 36 Occ=0.000000D+00 E=-3.129783D-02 - MO Center= -1.0D+00, -1.8D+00, -1.1D+00, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-3.076145D-02 + MO Center= -1.4D+00, -4.6D-01, 1.1D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.539064 1 Li s 131 -25.020914 7 Li s - 73 -24.191042 5 Li s 102 13.117840 6 Li s - 134 5.721508 7 Li pz 74 5.497260 5 Li px - 76 -5.139226 5 Li pz 132 -5.085785 7 Li px - 16 2.648202 1 Li py 10 2.331927 1 Li s + 14 50.605683 1 Li s 131 -23.609917 7 Li s + 102 -16.769618 6 Li s 73 -9.194048 5 Li s + 17 8.746855 1 Li pz 134 6.433964 7 Li pz + 103 3.660643 6 Li px 16 3.507696 1 Li py + 98 -2.983050 6 Li s 132 -2.989325 7 Li px - Vector 37 Occ=0.000000D+00 E=-3.076523D-02 - MO Center= -1.3D-01, -8.7D-01, -3.4D-02, r^2= 8.6D+01 + Vector 37 Occ=0.000000D+00 E=-3.014749D-02 + MO Center= 8.6D-01, -9.9D-01, -6.0D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.753605 5 Li s 131 -30.868757 7 Li s - 15 -19.361627 1 Li px 17 19.250260 1 Li pz - 74 -8.173654 5 Li px 134 8.180953 7 Li pz - 105 -4.978113 6 Li pz 103 4.634803 6 Li px - 75 -2.821648 5 Li py 133 2.827868 7 Li py + 73 36.481542 5 Li s 131 -28.453729 7 Li s + 15 -20.617942 1 Li px 17 19.244460 1 Li pz + 14 -11.536137 1 Li s 74 -9.733741 5 Li px + 134 7.738245 7 Li pz 105 -5.187699 6 Li pz + 103 4.217383 6 Li px 102 3.258818 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.691180D-02 - MO Center= 2.4D+00, -4.7D-01, 2.3D+00, r^2= 5.6D+01 + Vector 38 Occ=0.000000D+00 E=-2.687410D-02 + MO Center= 2.4D+00, -6.9D-01, 2.4D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.615009 6 Li s 73 -8.158681 5 Li s - 131 -7.531657 7 Li s 98 -7.372205 6 Li s - 14 -5.212899 1 Li s 33 5.114864 2 H s - 53 5.125853 4 H s 103 -4.988620 6 Li px - 105 -4.564249 6 Li pz 69 -2.414849 5 Li s + 102 30.500341 6 Li s 14 -11.056352 1 Li s + 131 -10.525930 7 Li s 73 -8.459327 5 Li s + 98 -6.544743 6 Li s 105 -6.273353 6 Li pz + 103 -6.162168 6 Li px 33 4.785780 2 H s + 53 4.745990 4 H s 15 -3.569162 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.614076D-02 - MO Center= -2.5D-01, -1.4D+00, -4.3D-01, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.492662D-02 + MO Center= -1.7D-01, -3.9D-01, -6.9D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.588090 1 Li s 131 -17.532347 7 Li s - 73 -14.561444 5 Li s 102 -7.600998 6 Li s - 10 -6.216403 1 Li s 17 4.220702 1 Li pz - 134 3.959666 7 Li pz 132 -3.583198 7 Li px - 76 -3.464136 5 Li pz 74 3.352600 5 Li px + 14 23.950290 1 Li s 73 -15.096013 5 Li s + 131 -13.048309 7 Li s 10 -6.870664 1 Li s + 102 4.653323 6 Li s 98 3.699521 6 Li s + 76 -3.505876 5 Li pz 132 -3.389996 7 Li px + 74 3.152627 5 Li px 134 2.728558 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.652273D-02 - MO Center= -8.4D-01, -6.6D-01, -5.0D-01, r^2= 7.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.611549D-02 + MO Center= -3.9D-01, -5.7D-01, -6.1D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.439583 7 Li s 73 -6.866540 5 Li s - 127 -6.827247 7 Li s 69 6.599887 5 Li s - 13 4.462476 1 Li pz 11 -4.350141 1 Li px - 130 2.787746 7 Li pz 70 -2.661035 5 Li px - 128 -2.556017 7 Li px 72 2.539607 5 Li pz + 73 9.099843 5 Li s 131 -8.482515 7 Li s + 69 -6.727687 5 Li s 127 6.645559 7 Li s + 11 4.378628 1 Li px 13 -4.352121 1 Li pz + 70 2.834143 5 Li px 130 -2.840557 7 Li pz + 15 -2.516287 1 Li px 72 -2.442963 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.981444D-03 - MO Center= 3.1D-01, -4.7D-01, 3.6D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.144542D-02 + MO Center= 7.7D-01, 6.2D-01, 7.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.241942 6 Li s 131 -10.055870 7 Li s - 73 -9.209006 5 Li s 14 8.856795 1 Li s - 98 4.878717 6 Li s 10 -3.825147 1 Li s - 132 -2.410898 7 Li px 76 -2.377943 5 Li pz - 53 -2.207038 4 H s 105 -2.206493 6 Li pz + 102 15.269046 6 Li s 73 -9.176044 5 Li s + 131 -9.113745 7 Li s 10 -3.809337 1 Li s + 14 3.558863 1 Li s 98 3.261431 6 Li s + 103 -3.180590 6 Li px 105 -3.057917 6 Li pz + 132 -2.191942 7 Li px 76 -2.169916 5 Li pz - Vector 42 Occ=0.000000D+00 E= 4.078855D-03 - MO Center= 3.0D-02, -1.1D+00, -4.5D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.447418D-03 + MO Center= 1.7D-01, -5.9D-01, 2.8D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.913755 1 Li s 102 -5.185413 6 Li s - 98 -2.659890 6 Li s 131 -1.562653 7 Li s - 17 1.507627 1 Li pz 127 1.374138 7 Li s - 69 1.351363 5 Li s 103 1.192862 6 Li px - 100 1.124608 6 Li py 105 1.067709 6 Li pz + 14 14.057644 1 Li s 102 -12.301891 6 Li s + 103 2.254158 6 Li px 105 2.195682 6 Li pz + 15 2.144937 1 Li px 69 1.976513 5 Li s + 127 1.937087 7 Li s 17 1.919320 1 Li pz + 73 -1.466536 5 Li s 98 -1.263922 6 Li s - Vector 43 Occ=0.000000D+00 E= 1.012595D-02 - MO Center= -9.5D-01, -5.6D-01, -1.0D+00, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 6.184019D-03 + MO Center= 6.1D-01, -1.3D+00, 6.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.194096 6 Li s 14 -9.311787 1 Li s - 98 -6.695584 6 Li s 53 2.451022 4 H s - 33 2.179652 2 H s 105 -1.888001 6 Li pz - 103 -1.812618 6 Li px 128 1.724423 7 Li px - 72 1.678899 5 Li pz 101 1.355309 6 Li pz + 102 19.345386 6 Li s 14 -7.324734 1 Li s + 131 -5.065408 7 Li s 73 -4.803406 5 Li s + 103 -3.241778 6 Li px 105 -3.209101 6 Li pz + 127 -3.128900 7 Li s 69 -2.983746 5 Li s + 33 2.448469 2 H s 53 2.223921 4 H s - Vector 44 Occ=0.000000D+00 E= 1.361885D-02 - MO Center= -5.5D-01, -1.2D+00, -7.8D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 9.606628D-03 + MO Center= -5.9D-01, -6.4D-01, -5.9D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.201454 5 Li s 15 -10.906960 1 Li px - 17 10.592743 1 Li pz 131 -10.616961 7 Li s - 102 -6.909014 6 Li s 74 -3.900308 5 Li px - 103 3.640716 6 Li px 14 -3.558727 1 Li s - 11 3.374993 1 Li px 134 2.886830 7 Li pz + 102 16.625094 6 Li s 14 -9.445486 1 Li s + 98 -7.456316 6 Li s 33 3.322640 2 H s + 53 3.055760 4 H s 105 -2.865065 6 Li pz + 103 -2.776853 6 Li px 131 -2.728246 7 Li s + 73 -2.596468 5 Li s 76 -1.629060 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.427986D-02 - MO Center= 8.4D-01, 8.5D-01, 4.3D-01, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.387840D-02 + MO Center= -8.5D-01, -1.2D+00, -7.4D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.258514 6 Li s 131 -15.065088 7 Li s - 105 -5.321849 6 Li pz 14 -5.092453 1 Li s - 15 -5.075918 1 Li px 73 -4.593749 5 Li s - 103 -3.920465 6 Li px 10 -3.431662 1 Li s - 69 -2.906712 5 Li s 99 -2.409843 6 Li px + 131 18.080829 7 Li s 73 -14.741466 5 Li s + 17 -12.404212 1 Li pz 15 10.526305 1 Li px + 14 -6.099492 1 Li s 134 -4.096373 7 Li pz + 74 3.643629 5 Li px 13 3.283839 1 Li pz + 103 -3.284722 6 Li px 102 2.778365 6 Li s - Vector 46 Occ=0.000000D+00 E= 1.554377D-02 - MO Center= -9.1D-01, -2.6D+00, -2.3D-01, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.580510D-02 + MO Center= -7.2D-01, -2.7D+00, -9.5D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.769053 1 Li s 102 -8.938238 6 Li s - 131 -3.587632 7 Li s 105 2.815811 6 Li pz - 127 2.535720 7 Li s 15 1.890935 1 Li px - 33 -1.811229 2 H s 71 1.395720 5 Li py - 73 1.348070 5 Li s 69 -1.295547 5 Li s + 14 3.811774 1 Li s 73 -3.529053 5 Li s + 69 1.968465 5 Li s 127 -1.827582 7 Li s + 102 -1.798231 6 Li s 103 1.607734 6 Li px + 131 1.505071 7 Li s 71 -1.389808 5 Li py + 129 1.375970 7 Li py 53 -1.342751 4 H s - Vector 47 Occ=0.000000D+00 E= 1.583007D-02 - MO Center= 1.4D-01, -1.1D+00, -3.7D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.592938D-02 + MO Center= -3.4D-02, -1.1D+00, -5.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.964155 1 Li s 102 -14.997823 6 Li s - 131 -12.350125 7 Li s 73 -9.779310 5 Li s - 17 6.003136 1 Li pz 10 -4.321682 1 Li s - 103 3.783396 6 Li px 15 2.935635 1 Li px - 16 2.926549 1 Li py 76 -2.931118 5 Li pz + 14 36.326773 1 Li s 73 -14.036744 5 Li s + 102 -12.025272 6 Li s 131 -10.193534 7 Li s + 15 6.338306 1 Li px 10 -5.162839 1 Li s + 105 3.216376 6 Li pz 98 3.107122 6 Li s + 132 -3.053413 7 Li px 17 2.941224 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.637641D-02 - MO Center= -1.4D-01, -1.3D+00, -2.3D-01, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.598508D-02 + MO Center= -2.6D-01, -1.5D+00, -2.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.363193 6 Li s 14 -17.316791 1 Li s - 73 -9.902651 5 Li s 98 -7.957848 6 Li s - 131 -7.447636 7 Li s 10 6.243351 1 Li s - 105 -5.253645 6 Li pz 103 -5.224534 6 Li px - 17 -4.144614 1 Li pz 15 -3.134237 1 Li px + 102 31.531611 6 Li s 14 -15.570452 1 Li s + 131 -8.696692 7 Li s 98 -8.125731 6 Li s + 73 -7.818153 5 Li s 10 6.639216 1 Li s + 103 -4.953593 6 Li px 105 -4.790373 6 Li pz + 15 -3.671985 1 Li px 17 -3.339291 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.795584D-02 - MO Center= -6.9D-01, -1.1D+00, -7.3D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.804686D-02 + MO Center= -1.9D-01, -1.1D+00, -3.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.507913 5 Li s 131 -15.169139 7 Li s - 17 8.453873 1 Li pz 15 -7.772152 1 Li px - 74 -3.927501 5 Li px 127 3.891149 7 Li s - 134 3.639126 7 Li pz 69 -3.428730 5 Li s - 102 -2.861254 6 Li s 33 -2.724904 2 H s + 73 8.646416 5 Li s 131 -7.103366 7 Li s + 17 4.675995 1 Li pz 15 -3.372768 1 Li px + 102 -2.866128 6 Li s 127 2.188233 7 Li s + 74 -2.129380 5 Li px 134 1.781011 7 Li pz + 98 -1.540487 6 Li s 100 -1.501272 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.872258D-02 - MO Center= -3.7D-01, -1.2D+00, 3.5D-02, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.825391D-02 + MO Center= -6.5D-01, -1.0D+00, -4.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.997341 7 Li s 102 8.940614 6 Li s - 15 -3.824846 1 Li px 73 2.453121 5 Li s - 14 -2.207294 1 Li s 69 -2.185335 5 Li s - 17 1.982803 1 Li pz 105 -1.717704 6 Li pz - 134 1.692707 7 Li pz 100 1.527418 6 Li py + 131 15.384246 7 Li s 73 -13.833068 5 Li s + 15 7.852126 1 Li px 17 -7.097844 1 Li pz + 134 -3.797410 7 Li pz 74 3.417134 5 Li px + 69 3.080127 5 Li s 127 -2.529844 7 Li s + 102 -2.488657 6 Li s 11 -2.238860 1 Li px - Vector 51 Occ=0.000000D+00 E= 3.146623D-02 - MO Center= -3.7D-01, -1.6D+00, -5.6D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.269691D-02 + MO Center= -2.7D-01, -1.5D+00, -4.1D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.172537 7 Li s 73 -17.739273 5 Li s - 127 -8.020062 7 Li s 69 7.730733 5 Li s - 15 6.945781 1 Li px 17 -6.706526 1 Li pz - 33 6.735009 2 H s 53 -6.521821 4 H s - 132 3.418258 7 Li px 76 -2.928281 5 Li pz + 73 25.213280 5 Li s 131 -24.676138 7 Li s + 17 9.566040 1 Li pz 15 -9.346350 1 Li px + 69 -8.705519 5 Li s 127 8.678033 7 Li s + 33 -6.456789 2 H s 53 6.042018 4 H s + 76 3.819173 5 Li pz 74 -3.661039 5 Li px - Vector 52 Occ=0.000000D+00 E= 4.203710D-02 - MO Center= -9.8D-01, -2.8D+00, -1.1D+00, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 4.189489D-02 + MO Center= -1.3D+00, -2.5D+00, -1.3D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.798702 1 Li s 73 -11.847236 5 Li s - 131 -10.666153 7 Li s 10 -3.444327 1 Li s - 74 2.512992 5 Li px 69 2.349925 5 Li s - 134 2.339621 7 Li pz 127 2.068985 7 Li s - 76 -2.058497 5 Li pz 12 2.003312 1 Li py + 14 26.398888 1 Li s 131 -12.967831 7 Li s + 73 -12.731474 5 Li s 10 -3.829282 1 Li s + 134 2.939454 7 Li pz 74 2.874115 5 Li px + 98 -2.572653 6 Li s 127 2.462759 7 Li s + 69 2.343873 5 Li s 76 -2.116047 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.334830D-02 - MO Center= -5.1D-01, -1.5D+00, -3.1D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.555410D-02 + MO Center= -1.2D+00, -5.8D-01, -1.4D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.218746 7 Li s 73 30.166072 5 Li s - 17 13.410457 1 Li pz 15 -12.980002 1 Li px - 33 6.263367 2 H s 53 -5.874178 4 H s - 134 4.847393 7 Li pz 74 -4.629676 5 Li px - 132 -3.818843 7 Li px 76 3.773876 5 Li pz + 14 18.726610 1 Li s 73 -15.771792 5 Li s + 131 -9.390457 7 Li s 102 6.617449 6 Li s + 10 -4.908309 1 Li s 74 3.387526 5 Li px + 98 -3.288042 6 Li s 69 2.979838 5 Li s + 127 2.737790 7 Li s 53 2.655627 4 H s - Vector 54 Occ=0.000000D+00 E= 4.535891D-02 - MO Center= -1.5D+00, -8.5D-01, -1.5D+00, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.560986D-02 + MO Center= -4.7D-01, -1.6D+00, -2.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.519487 1 Li s 73 -14.033224 5 Li s - 131 -13.970996 7 Li s 10 -5.299445 1 Li s - 102 4.663573 6 Li s 98 -3.677308 6 Li s - 69 3.341269 5 Li s 134 3.308493 7 Li pz - 74 3.278407 5 Li px 127 3.160423 7 Li s + 131 28.549062 7 Li s 73 -25.834937 5 Li s + 17 -11.916970 1 Li pz 15 11.758356 1 Li px + 33 -7.678678 2 H s 53 6.328621 4 H s + 134 -4.728002 7 Li pz 74 4.043699 5 Li px + 132 3.250817 7 Li px 76 -2.875883 5 Li pz - Vector 55 Occ=0.000000D+00 E= 5.608972D-02 - MO Center= -3.4D-02, -1.2D+00, -1.4D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.655839D-02 + MO Center= -2.0D-02, -1.2D+00, -2.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.527446 7 Li s 73 7.151830 5 Li s - 53 -5.775837 4 H s 33 5.377938 2 H s - 17 4.410004 1 Li pz 15 -4.370867 1 Li px - 11 1.655966 1 Li px 13 -1.533622 1 Li pz - 72 1.373980 5 Li pz 69 1.359218 5 Li s + 73 7.315378 5 Li s 131 -6.963181 7 Li s + 33 5.765713 2 H s 53 -5.731829 4 H s + 17 4.333300 1 Li pz 15 -4.218817 1 Li px + 13 -1.616698 1 Li pz 11 1.547530 1 Li px + 72 1.318268 5 Li pz 99 1.319675 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.157658D-02 - MO Center= 3.4D-01, -1.5D+00, 4.1D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.240446D-02 + MO Center= 1.9D-01, -1.6D+00, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.615014 4 H s 98 -9.404993 6 Li s - 33 8.828117 2 H s 14 -7.636622 1 Li s - 10 6.774438 1 Li s 69 -4.889426 5 Li s - 73 4.494551 5 Li s 131 3.965301 7 Li s - 127 -3.787761 7 Li s 99 2.608061 6 Li px + 53 9.738546 4 H s 33 9.516866 2 H s + 98 -9.070650 6 Li s 14 -8.136108 1 Li s + 10 6.880519 1 Li s 127 -4.997409 7 Li s + 69 -4.713144 5 Li s 131 4.672359 7 Li s + 73 3.987852 5 Li s 101 2.581616 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.420687D-02 - MO Center= 3.0D-01, 7.6D-01, -4.2D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 7.483741D-02 + MO Center= -1.0D+00, -1.4D+00, -5.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.761602 5 Li s 33 -3.921485 2 H s - 131 -3.397221 7 Li s 127 3.295148 7 Li s - 69 -3.212051 5 Li s 10 3.127592 1 Li s - 11 3.113598 1 Li px 53 -2.607139 4 H s - 150 -2.243694 8 H s 43 2.214069 3 H s + 53 7.698327 4 H s 131 -7.213940 7 Li s + 69 -6.287593 5 Li s 33 5.624383 2 H s + 13 -4.810369 1 Li pz 102 4.799175 6 Li s + 10 -4.039553 1 Li s 73 3.572068 5 Li s + 127 2.664061 7 Li s 17 2.465371 1 Li pz - Vector 58 Occ=0.000000D+00 E= 7.513009D-02 - MO Center= -5.2D-01, 2.4D-01, -9.9D-02, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 7.518515D-02 + MO Center= -5.6D-01, -1.4D+00, -1.1D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.989539 6 Li s 33 6.646469 2 H s - 73 -6.417562 5 Li s 127 -6.184342 7 Li s - 53 5.388052 4 H s 11 -3.686627 1 Li px - 150 -2.491606 8 H s 131 2.278986 7 Li s - 14 -2.195410 1 Li s 43 2.186458 3 H s + 73 8.400693 5 Li s 33 -6.796006 2 H s + 127 6.821110 7 Li s 11 5.132117 1 Li px + 131 -4.470059 7 Li s 102 -4.254688 6 Li s + 69 -4.130193 5 Li s 53 -3.893222 4 H s + 10 3.789494 1 Li s 15 -2.876242 1 Li px - Vector 59 Occ=0.000000D+00 E= 7.589490D-02 - MO Center= -1.2D+00, -1.6D+00, -4.7D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 8.281179D-02 + MO Center= 4.6D-01, 2.6D+00, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.803375 7 Li s 53 -7.216205 4 H s - 69 6.323964 5 Li s 102 -5.448699 6 Li s - 33 -5.146330 2 H s 13 4.871892 1 Li pz - 10 4.352829 1 Li s 127 -3.414512 7 Li s - 73 -2.659615 5 Li s 17 -2.614204 1 Li pz + 102 12.322408 6 Li s 14 -6.718256 1 Li s + 150 -3.723555 8 H s 43 3.350088 3 H s + 131 -2.903622 7 Li s 73 -2.271790 5 Li s + 149 2.260539 8 H s 42 -2.154638 3 H s + 103 -2.120671 6 Li px 105 -2.080321 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.637265D-02 - MO Center= -2.9D-01, -1.3D+00, -4.8D-01, r^2= 1.4D+01 + Vector 60 Occ=0.000000D+00 E= 9.513831D-02 + MO Center= -3.2D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.138624 4 H s 33 3.931279 2 H s - 127 -2.597681 7 Li s 69 2.531304 5 Li s - 73 -1.215622 5 Li s 11 -0.889429 1 Li px - 13 0.886059 1 Li pz 128 -0.853232 7 Li px - 72 0.782950 5 Li pz 131 0.717933 7 Li s + 33 5.204563 2 H s 53 -4.897327 4 H s + 127 -3.188357 7 Li s 69 3.139695 5 Li s + 131 1.504761 7 Li s 73 -1.420962 5 Li s + 13 1.156768 1 Li pz 11 -1.091270 1 Li px + 72 0.926467 5 Li pz 128 -0.900250 7 Li px - Vector 61 Occ=0.000000D+00 E= 9.908357D-02 - MO Center= 2.0D-01, 4.3D-01, 2.3D-01, r^2= 2.0D+01 + Vector 61 Occ=0.000000D+00 E= 9.878836D-02 + MO Center= 2.2D-01, 5.0D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.668165 6 Li s 98 2.567315 6 Li s - 150 -2.570102 8 H s 10 -2.513279 1 Li s - 43 2.337094 3 H s 14 -1.985516 1 Li s - 149 1.470979 8 H s 42 -1.345494 3 H s - 32 1.168017 2 H s 99 -1.119282 6 Li px + 102 -7.058285 6 Li s 14 6.580753 1 Li s + 43 -2.861170 3 H s 150 2.809258 8 H s + 10 2.756271 1 Li s 98 -2.628511 6 Li s + 42 1.502105 3 H s 149 -1.489831 8 H s + 99 1.134240 6 Li px 101 1.128587 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.102362D-01 - MO Center= -6.0D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 1.098820D-01 + MO Center= -7.1D-01, -1.4D+00, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.112391 4 H s 69 5.905902 5 Li s - 127 -5.929465 7 Li s 33 5.630176 2 H s - 131 3.514821 7 Li s 73 -3.429687 5 Li s - 13 3.334696 1 Li pz 11 -3.218057 1 Li px - 17 -1.433691 1 Li pz 128 -1.370490 7 Li px + 33 6.127613 2 H s 127 -5.928472 7 Li s + 69 5.890591 5 Li s 53 -5.857944 4 H s + 73 -3.418961 5 Li s 131 3.342291 7 Li s + 13 3.291517 1 Li pz 11 -3.180166 1 Li px + 130 1.392150 7 Li pz 97 -1.356062 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.258120D-01 - MO Center= -9.7D-02, -1.3D+00, -9.7D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.245428D-01 + MO Center= 4.9D-02, -1.4D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.759255 4 H s 33 4.171706 2 H s - 10 -2.589351 1 Li s 94 -1.883098 6 Li s - 102 -1.431275 6 Li s 97 1.382349 6 Li pz - 14 1.323623 1 Li s 95 1.278486 6 Li px - 68 -1.248831 5 Li pz 124 -1.137852 7 Li px + 53 5.626203 4 H s 33 4.141414 2 H s + 10 -2.759146 1 Li s 94 -2.023756 6 Li s + 14 1.770746 1 Li s 97 1.644588 6 Li pz + 68 -1.466155 5 Li pz 95 1.304888 6 Li px + 11 -1.258747 1 Li px 98 -1.258980 6 Li s - Vector 64 Occ=0.000000D+00 E= 1.309474D-01 - MO Center= -2.5D-01, -1.4D+00, -2.1D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.301902D-01 + MO Center= -2.6D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.225932 2 H s 53 -5.913975 4 H s - 13 -1.310803 1 Li pz 95 1.285556 6 Li px - 11 1.220171 1 Li px 97 -1.204333 6 Li pz - 124 -1.088204 7 Li px 65 1.079599 5 Li s - 123 -1.076937 7 Li s 68 1.036126 5 Li pz + 33 7.336211 2 H s 53 -5.437348 4 H s + 95 1.602703 6 Li px 13 -1.463384 1 Li pz + 123 -1.375559 7 Li s 124 -1.375954 7 Li px + 97 -1.179812 6 Li pz 11 1.052772 1 Li px + 32 1.009135 2 H s 65 1.013942 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.406099D-01 - MO Center= -6.5D-01, -1.4D+00, -6.6D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.408249D-01 + MO Center= -7.0D-01, -1.3D+00, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.188868 1 Li s 33 2.539157 2 H s - 53 2.292872 4 H s 10 -1.483057 1 Li s - 73 -1.324512 5 Li s 131 -1.271746 7 Li s - 98 -1.012363 6 Li s 127 -0.672983 7 Li s - 11 -0.541086 1 Li px 69 -0.540848 5 Li s + 14 3.013103 1 Li s 53 2.694491 4 H s + 33 1.893887 2 H s 10 -1.444576 1 Li s + 102 -1.085975 6 Li s 131 -0.994827 7 Li s + 98 -0.907801 6 Li s 73 -0.808765 5 Li s + 69 -0.682275 5 Li s 144 0.612301 7 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.542606D-01 - MO Center= -7.3D-01, -1.3D+00, -6.4D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.533700D-01 + MO Center= -5.9D-01, -1.2D+00, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.313377 6 Li s 33 -1.912093 2 H s - 98 1.782183 6 Li s 53 -1.769861 4 H s - 73 -1.468721 5 Li s 131 -1.439129 7 Li s - 10 -0.908490 1 Li s 145 -0.907620 7 Li dyz - 84 -0.878581 5 Li dxy 99 -0.553696 6 Li px + 33 1.920481 2 H s 102 -1.846356 6 Li s + 53 1.781173 4 H s 98 -1.611449 6 Li s + 84 1.087389 5 Li dxy 145 1.058332 7 Li dyz + 73 0.820153 5 Li s 131 0.802891 7 Li s + 10 0.725000 1 Li s 94 -0.597857 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.788165D-01 - MO Center= -3.6D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.782949D-01 + MO Center= -2.5D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.586355 6 Li s 14 -3.257447 1 Li s - 98 -1.387499 6 Li s 10 1.232420 1 Li s - 87 -0.963696 5 Li dyz 142 -0.938219 7 Li dxy - 53 0.922304 4 H s 33 0.820208 2 H s - 103 -0.793747 6 Li px 105 -0.789016 6 Li pz + 102 3.410151 6 Li s 14 -2.747532 1 Li s + 98 -1.441108 6 Li s 10 1.409660 1 Li s + 87 -1.030620 5 Li dyz 33 0.889392 2 H s + 142 -0.887202 7 Li dxy 53 0.761191 4 H s + 145 0.721236 7 Li dyz 103 -0.654145 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.854907D-01 - MO Center= 1.0D-01, -1.1D+00, 2.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.856414D-01 + MO Center= 1.3D-01, -1.3D+00, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.001725 6 Li dxy 116 -1.004656 6 Li dyz - 142 0.803110 7 Li dxy 87 -0.754658 5 Li dyz - 33 0.656703 2 H s 53 -0.640481 4 H s - 32 0.561294 2 H s 52 -0.561914 4 H s - 145 0.424056 7 Li dyz 84 -0.397979 5 Li dxy + 113 1.087212 6 Li dxy 116 -1.020700 6 Li dyz + 142 0.979058 7 Li dxy 87 -0.810682 5 Li dyz + 53 -0.703016 4 H s 33 0.650084 2 H s + 32 0.569233 2 H s 52 -0.519628 4 H s + 84 -0.492003 5 Li dxy 145 0.378771 7 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.031699D-01 - MO Center= -9.6D-02, -1.3D+00, -1.8D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.037318D-01 + MO Center= -1.6D-01, -1.3D+00, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.882569 4 H s 33 2.858740 2 H s - 69 -2.594737 5 Li s 127 -2.418416 7 Li s - 94 -1.757001 6 Li s 10 1.512517 1 Li s - 114 1.155923 6 Li dxz 85 1.022832 5 Li dxz - 97 1.020928 6 Li pz 95 1.007171 6 Li px + 127 -2.576918 7 Li s 33 2.467674 2 H s + 69 -2.442455 5 Li s 53 2.230427 4 H s + 94 -1.570043 6 Li s 10 1.482290 1 Li s + 14 1.181334 1 Li s 143 1.055793 7 Li dxz + 114 1.036277 6 Li dxz 95 1.023988 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.163795D-01 - MO Center= -2.8D-01, -1.6D+00, -4.2D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.161614D-01 + MO Center= -2.5D-01, -1.6D+00, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.910344 4 H s 33 10.380633 2 H s - 98 -9.482635 6 Li s 14 -4.173815 1 Li s - 102 3.647706 6 Li s 94 -3.138019 6 Li s - 6 -2.576176 1 Li s 65 -2.162055 5 Li s - 123 -2.025000 7 Li s 69 -1.937201 5 Li s + 33 11.945121 2 H s 53 10.843917 4 H s + 98 -10.713025 6 Li s 102 4.930392 6 Li s + 94 -3.665213 6 Li s 14 -3.044096 1 Li s + 6 -2.628061 1 Li s 123 -2.476324 7 Li s + 124 -2.188253 7 Li px 65 -2.177024 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.254612D-01 - MO Center= 4.1D-01, -1.1D+00, 4.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.232497D-01 + MO Center= 4.1D-01, -1.3D+00, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.357263 6 Li s 14 5.038137 1 Li s - 73 -2.962568 5 Li s 53 2.465343 4 H s - 33 1.941137 2 H s 131 -1.862769 7 Li s - 52 1.537384 4 H s 127 1.536153 7 Li s - 99 1.392260 6 Li px 101 1.237838 6 Li pz + 14 5.399795 1 Li s 98 -3.154884 6 Li s + 131 -2.775175 7 Li s 73 -2.111992 5 Li s + 69 1.737072 5 Li s 127 1.458440 7 Li s + 32 1.430897 2 H s 115 1.327476 6 Li dyy + 72 1.020689 5 Li pz 10 -0.966777 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.299145D-01 - MO Center= -6.9D-01, -1.5D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.303637D-01 + MO Center= -5.8D-01, -1.4D+00, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.857915 7 Li s 73 -5.838724 5 Li s - 17 -4.148306 1 Li pz 15 3.876612 1 Li px - 69 -1.363396 5 Li s 134 -1.284955 7 Li pz - 127 1.253260 7 Li s 14 -1.193957 1 Li s - 74 1.139426 5 Li px 32 -1.102102 2 H s + 73 6.642341 5 Li s 131 -6.238513 7 Li s + 15 -4.096028 1 Li px 17 4.077418 1 Li pz + 127 -1.401831 7 Li s 69 1.319442 5 Li s + 74 -1.317000 5 Li px 134 1.283205 7 Li pz + 52 -1.186981 4 H s 101 0.932837 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.423341D-01 - MO Center= -4.3D-01, -1.3D+00, -4.5D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.426645D-01 + MO Center= -5.0D-01, -1.3D+00, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.221491 4 H s 33 5.090810 2 H s - 69 2.409291 5 Li s 127 -2.376732 7 Li s - 52 -1.889181 4 H s 32 1.741159 2 H s - 95 1.314954 6 Li px 68 1.283460 5 Li pz - 97 -1.286959 6 Li pz 124 -1.202480 7 Li px + 53 5.484065 4 H s 33 -4.936656 2 H s + 69 -2.497503 5 Li s 127 2.505361 7 Li s + 32 -1.752277 2 H s 52 1.723164 4 H s + 97 1.379395 6 Li pz 68 -1.272996 5 Li pz + 124 1.208272 7 Li px 95 -1.176257 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.596386D-01 - MO Center= -8.2D-01, -1.7D+00, -4.5D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.598316D-01 + MO Center= -7.2D-01, -1.6D+00, -7.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.077682 2 H s 32 3.280535 2 H s - 53 -3.152751 4 H s 52 -2.204706 4 H s - 95 1.725643 6 Li px 124 -1.452948 7 Li px - 97 -1.306726 6 Li pz 29 -1.230325 1 Li dzz - 9 -1.207734 1 Li pz 123 -1.133896 7 Li s + 33 4.656900 2 H s 53 -4.662982 4 H s + 32 3.262089 2 H s 52 -3.213134 4 H s + 97 -1.910187 6 Li pz 95 1.758092 6 Li px + 68 1.528180 5 Li pz 124 -1.532781 7 Li px + 9 -1.289305 1 Li pz 123 -1.274211 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.609842D-01 - MO Center= -1.1D-01, -1.5D+00, -4.0D-01, r^2= 9.9D+00 + Vector 75 Occ=0.000000D+00 E= 2.619888D-01 + MO Center= -1.7D-01, -1.4D+00, -1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.856682 6 Li s 53 2.672298 4 H s - 14 2.614088 1 Li s 52 2.205432 4 H s - 113 1.287400 6 Li dxy 25 1.193026 1 Li dxy - 68 -1.063223 5 Li pz 7 -0.972988 1 Li px - 65 -0.911867 5 Li s 116 0.906396 6 Li dyz + 102 -2.783298 6 Li s 14 2.571249 1 Li s + 25 1.465532 1 Li dxy 28 1.445994 1 Li dyz + 113 1.377330 6 Li dxy 116 1.368768 6 Li dyz + 32 1.355406 2 H s 33 1.330317 2 H s + 53 1.184962 4 H s 52 1.117976 4 H s - Vector 76 Occ=0.000000D+00 E= 2.898784D-01 - MO Center= -2.9D-01, -1.4D+00, -5.4D-01, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 2.877584D-01 + MO Center= -1.7D-01, -1.4D+00, 8.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.309470 4 H s 33 5.095347 2 H s - 52 4.924004 4 H s 10 -4.879046 1 Li s - 32 4.093599 2 H s 94 -3.869110 6 Li s - 14 3.359005 1 Li s 65 -2.997871 5 Li s - 68 -2.897027 5 Li pz 123 -2.420433 7 Li s + 33 6.178624 2 H s 32 5.202850 2 H s + 94 -4.919894 6 Li s 53 4.303554 4 H s + 52 3.856516 4 H s 10 -3.683833 1 Li s + 95 3.330355 6 Li px 102 3.251801 6 Li s + 123 -3.133971 7 Li s 124 -3.037942 7 Li px - Vector 77 Occ=0.000000D+00 E= 2.979234D-01 - MO Center= -7.8D-01, -1.5D+00, -7.1D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 2.961046D-01 + MO Center= -7.4D-01, -1.3D+00, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.290534 2 H s 53 -5.455309 4 H s - 32 4.369348 2 H s 52 -3.580400 4 H s - 95 2.880969 6 Li px 73 2.612289 5 Li s - 124 -2.157417 7 Li px 131 -2.131954 7 Li s - 14 -1.919044 1 Li s 7 1.824888 1 Li px + 53 -6.502019 4 H s 33 6.409338 2 H s + 52 -4.398273 4 H s 32 3.910792 2 H s + 14 3.732544 1 Li s 97 -3.458535 6 Li pz + 102 -2.578953 6 Li s 131 -2.546582 7 Li s + 9 -2.316992 1 Li pz 68 2.286869 5 Li pz - Vector 78 Occ=0.000000D+00 E= 3.035814D-01 - MO Center= 1.5D-01, -9.6D-01, 2.6D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.992827D-01 + MO Center= -1.8D-02, -1.2D+00, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.735740 1 Li s 102 -10.206770 6 Li s - 94 4.672708 6 Li s 10 -4.416767 1 Li s - 97 -4.037446 6 Li pz 6 -4.003656 1 Li s - 9 -3.885559 1 Li pz 95 -3.604515 6 Li px - 131 -3.559749 7 Li s 7 -3.411399 1 Li px + 14 17.051531 1 Li s 102 -10.519596 6 Li s + 10 -5.478851 1 Li s 6 -4.488944 1 Li s + 7 -4.308333 1 Li px 95 -3.856422 6 Li px + 9 -3.597877 1 Li pz 73 -3.575756 5 Li s + 94 3.523098 6 Li s 53 3.318101 4 H s - Vector 79 Occ=0.000000D+00 E= 3.122284D-01 - MO Center= -3.6D-01, -1.4D+00, -4.5D-01, r^2= 1.7D+01 + Vector 79 Occ=0.000000D+00 E= 3.131867D-01 + MO Center= -4.1D-01, -1.4D+00, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.745603 2 H s 53 -7.748146 4 H s - 69 5.124533 5 Li s 127 -4.976944 7 Li s - 32 4.693229 2 H s 73 -4.553513 5 Li s - 52 -4.517827 4 H s 131 3.781777 7 Li s - 65 3.547829 5 Li s 123 -3.338216 7 Li s + 53 -8.438527 4 H s 33 7.794942 2 H s + 69 5.455764 5 Li s 127 -5.266485 7 Li s + 131 5.094659 7 Li s 52 -4.823753 4 H s + 32 4.439317 2 H s 73 -4.447183 5 Li s + 65 3.732200 5 Li s 123 -3.575243 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.420359D-01 - MO Center= -3.5D-01, 1.9D-01, -2.1D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.402895D-01 + MO Center= -1.5D-01, 8.2D-01, -2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.053748 1 Li s 131 -4.502899 7 Li s - 73 -4.309110 5 Li s 33 -3.185178 2 H s - 123 3.173020 7 Li s 10 -3.080573 1 Li s - 65 3.048259 5 Li s 53 -2.971291 4 H s - 102 -2.950622 6 Li s 127 2.912697 7 Li s + 14 10.006400 1 Li s 73 -4.704083 5 Li s + 131 -4.405396 7 Li s 53 -3.870493 4 H s + 33 -3.421065 2 H s 65 3.071614 5 Li s + 69 2.940133 5 Li s 123 2.875213 7 Li s + 127 2.660651 7 Li s 98 2.605599 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.598163D-01 - MO Center= -6.4D-01, -1.1D+00, -6.7D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.565506D-01 + MO Center= -4.8D-02, 1.0D+00, -4.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.322606 4 H s 14 3.090093 1 Li s - 33 -2.921920 2 H s 131 -2.472833 7 Li s - 6 -2.012638 1 Li s 10 -1.872769 1 Li s - 73 -1.847186 5 Li s 102 1.663833 6 Li s - 69 1.487005 5 Li s 127 1.410938 7 Li s + 102 10.120557 6 Li s 131 -5.715123 7 Li s + 73 -5.478014 5 Li s 10 -2.410923 1 Li s + 98 -2.314583 6 Li s 65 2.011995 5 Li s + 33 1.994735 2 H s 123 1.991840 7 Li s + 26 1.917231 1 Li dxz 53 1.873786 4 H s - Vector 82 Occ=0.000000D+00 E= 3.631666D-01 - MO Center= 7.9D-02, 1.9D+00, 2.0D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.608568D-01 + MO Center= -6.4D-01, -1.2D+00, -6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.752446 6 Li s 131 -6.167008 7 Li s - 73 -5.811785 5 Li s 98 -2.870868 6 Li s - 53 2.707183 4 H s 103 -2.487544 6 Li px - 105 -2.409835 6 Li pz 33 2.362681 2 H s - 14 -2.136216 1 Li s 123 1.716343 7 Li s + 33 -3.582377 2 H s 14 3.460697 1 Li s + 53 -3.325203 4 H s 6 -1.921014 1 Li s + 10 -1.763633 1 Li s 73 -1.759945 5 Li s + 127 1.551475 7 Li s 69 1.493965 5 Li s + 27 1.299390 1 Li dyy 94 -1.260505 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.755017D-01 - MO Center= -2.4D-01, -1.3D+00, -4.3D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.767745D-01 + MO Center= -4.7D-01, -1.3D+00, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.088976 1 Li s 73 -4.701632 5 Li s - 131 -3.749876 7 Li s 94 -3.083202 6 Li s - 98 -2.083545 6 Li s 102 1.482378 6 Li s - 115 1.408353 6 Li dyy 112 1.090005 6 Li dxx - 117 1.094268 6 Li dzz 26 1.062469 1 Li dxz + 14 7.244704 1 Li s 131 -4.783655 7 Li s + 73 -3.116551 5 Li s 94 -3.052302 6 Li s + 98 -2.203191 6 Li s 115 1.443990 6 Li dyy + 126 -1.198520 7 Li pz 117 1.151779 6 Li dzz + 112 1.091162 6 Li dxx 66 -1.052772 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.794101D-01 - MO Center= -4.2D-01, -1.1D+00, -2.3D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.804652D-01 + MO Center= -7.3D-03, -1.2D+00, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.585530 7 Li s 73 11.312901 5 Li s - 17 4.656978 1 Li pz 15 -4.541080 1 Li px - 53 -4.325325 4 H s 33 4.066849 2 H s - 123 2.809045 7 Li s 65 -2.741246 5 Li s - 88 1.997500 5 Li dzz 141 -1.936212 7 Li dxx + 73 11.677380 5 Li s 131 -11.116084 7 Li s + 53 -4.807004 4 H s 15 -4.624012 1 Li px + 17 4.618856 1 Li pz 33 4.633676 2 H s + 65 -2.597851 5 Li s 123 2.544509 7 Li s + 32 1.994177 2 H s 52 -2.003461 4 H s - Vector 85 Occ=0.000000D+00 E= 3.894425D-01 - MO Center= 3.7D-02, -1.0D+00, -2.8D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.896224D-01 + MO Center= 8.6D-02, -8.0D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.500192 1 Li s 102 -1.901081 6 Li s - 33 1.374394 2 H s 66 -1.024216 5 Li px - 126 -0.924806 7 Li pz 53 0.825744 4 H s - 92 -0.758450 6 Li py 96 0.735110 6 Li py - 52 -0.660235 4 H s 17 0.623659 1 Li pz + 14 1.780400 1 Li s 53 1.240401 4 H s + 33 1.078222 2 H s 96 0.995074 6 Li py + 92 -0.815162 6 Li py 126 -0.750763 7 Li pz + 66 -0.730219 5 Li px 73 -0.693076 5 Li s + 131 -0.638398 7 Li s 100 -0.596635 6 Li py - Vector 86 Occ=0.000000D+00 E= 3.901190D-01 - MO Center= 1.1D-01, -7.9D-01, -3.7D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.916064D-01 + MO Center= 1.3D-01, -8.0D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.200976 6 Li s 14 -2.508585 1 Li s - 94 -0.986781 6 Li s 105 -0.709311 6 Li pz - 33 -0.699393 2 H s 96 0.659619 6 Li py - 17 -0.636750 1 Li pz 103 -0.637588 6 Li px - 67 0.621576 5 Li py 115 0.618067 6 Li dyy + 102 4.068995 6 Li s 14 -2.478070 1 Li s + 94 -1.486111 6 Li s 73 -1.351440 5 Li s + 33 -1.265325 2 H s 17 -0.995301 1 Li pz + 105 -0.914845 6 Li pz 115 0.902354 6 Li dyy + 66 0.771399 5 Li px 13 0.736862 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.921245D-01 - MO Center= -1.4D-01, -1.1D+00, 3.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.941411D-01 + MO Center= -2.5D-01, -1.3D+00, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.556932 4 H s 33 -2.031918 2 H s - 131 1.860086 7 Li s 73 -1.599739 5 Li s - 11 -0.844263 1 Li px 15 0.775083 1 Li px - 88 -0.737718 5 Li dzz 141 0.712983 7 Li dxx - 31 -0.695944 2 H s 99 -0.693565 6 Li px + 33 2.718247 2 H s 53 -2.235594 4 H s + 131 -2.051328 7 Li s 73 1.639015 5 Li s + 102 0.874211 6 Li s 15 -0.853003 1 Li px + 141 -0.856826 7 Li dxx 11 0.840473 1 Li px + 31 0.766665 2 H s 99 0.768668 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.056182D-01 - MO Center= 7.6D-01, -1.2D+00, -1.0D+00, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.063824D-01 + MO Center= -9.3D-01, -1.2D+00, 8.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.087113 4 H s 33 3.010389 2 H s - 95 2.057256 6 Li px 26 1.858112 1 Li dxz - 97 1.747804 6 Li pz 112 -1.730581 6 Li dxx - 117 -1.653447 6 Li dzz 7 1.587418 1 Li px - 9 1.418562 1 Li pz 98 -1.373212 6 Li s + 53 2.796308 4 H s 33 2.677723 2 H s + 97 1.786247 6 Li pz 26 1.729744 1 Li dxz + 117 -1.547869 6 Li dzz 95 1.503027 6 Li px + 112 -1.469371 6 Li dxx 9 1.430426 1 Li pz + 7 1.352883 1 Li px 114 -1.301905 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.068100D-01 - MO Center= -1.5D+00, -1.2D+00, 3.2D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.070372D-01 + MO Center= 3.9D-01, -1.1D+00, -1.5D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.413013 4 H s 97 1.277526 6 Li pz - 33 1.156588 2 H s 125 1.112405 7 Li py - 121 -0.919930 7 Li py 52 0.872902 4 H s - 69 -0.839965 5 Li s 26 0.826117 1 Li dxz - 117 -0.786135 6 Li dzz 129 -0.768753 7 Li py + 67 1.276348 5 Li py 33 1.126347 2 H s + 95 1.059626 6 Li px 63 -1.004704 5 Li py + 53 0.975055 4 H s 71 -0.830981 5 Li py + 32 0.784434 2 H s 127 -0.779834 7 Li s + 125 -0.743504 7 Li py 73 0.686815 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.165991D-01 - MO Center= 1.2D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.158754D-01 + MO Center= 1.9D-01, -1.5D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.358217 6 Li s 26 -2.695253 1 Li dxz - 53 -2.294523 4 H s 97 -2.101884 6 Li pz - 7 -2.063937 1 Li px 33 -2.019541 2 H s - 117 1.965929 6 Li dzz 95 -1.952126 6 Li px - 112 1.928906 6 Li dxx 9 -1.872377 1 Li pz + 26 2.917536 1 Li dxz 33 2.822806 2 H s + 95 2.666896 6 Li px 53 2.476638 4 H s + 97 2.370064 6 Li pz 112 -2.287578 6 Li dxx + 9 2.194383 1 Li pz 7 2.162868 1 Li px + 117 -2.168739 6 Li dzz 102 -2.137174 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.278589D-01 - MO Center= -4.8D-01, -1.4D+00, -2.6D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.275617D-01 + MO Center= -3.3D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.152219 2 H s 53 -3.484486 4 H s - 131 2.918219 7 Li s 95 2.869164 6 Li px - 73 -2.776076 5 Li s 32 2.685754 2 H s - 52 -2.353858 4 H s 97 -2.352242 6 Li pz - 126 1.617255 7 Li pz 127 -1.506904 7 Li s + 53 -4.406250 4 H s 33 4.343924 2 H s + 97 -3.028388 6 Li pz 73 -2.751594 5 Li s + 32 2.679383 2 H s 52 -2.668962 4 H s + 95 2.600052 6 Li px 131 2.578319 7 Li s + 69 1.740363 5 Li s 126 1.654125 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.470822D-01 - MO Center= -9.7D-01, -1.5D+00, -9.8D-01, r^2= 8.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.462224D-01 + MO Center= -9.4D-01, -1.1D+00, -9.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.319556 4 H s 33 2.924834 2 H s - 26 -2.017986 1 Li dxz 98 -1.914099 6 Li s - 68 -1.512803 5 Li pz 8 1.453803 1 Li py - 124 -1.432344 7 Li px 102 1.392642 6 Li s - 52 1.302049 4 H s 88 -1.307912 5 Li dzz + 53 2.967812 4 H s 33 2.905035 2 H s + 26 -2.269457 1 Li dxz 98 -1.790914 6 Li s + 8 1.646958 1 Li py 102 1.597997 6 Li s + 68 -1.529349 5 Li pz 124 -1.467332 7 Li px + 88 -1.337040 5 Li dzz 52 1.273435 4 H s - Vector 93 Occ=0.000000D+00 E= 4.574501D-01 - MO Center= -6.6D-01, -1.2D+00, -6.5D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.564953D-01 + MO Center= -7.6D-01, -1.5D+00, -8.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.193971 4 H s 33 5.562130 2 H s - 98 -3.861036 6 Li s 26 -3.344476 1 Li dxz - 68 -3.209703 5 Li pz 124 -3.064379 7 Li px - 52 2.936923 4 H s 88 -2.862047 5 Li dzz - 141 -2.748972 7 Li dxx 32 2.397946 2 H s + 53 6.224893 4 H s 33 6.049380 2 H s + 98 -4.270190 6 Li s 26 -3.526305 1 Li dxz + 68 -3.131717 5 Li pz 124 -3.019310 7 Li px + 88 -2.798525 5 Li dzz 141 -2.695894 7 Li dxx + 52 2.669730 4 H s 32 2.625760 2 H s - Vector 94 Occ=0.000000D+00 E= 4.586651D-01 - MO Center= 7.3D-01, 3.9D+00, 7.8D-01, r^2= 4.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.631944D-01 + MO Center= 7.0D-01, 4.2D+00, 7.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.228894 7 Li s 73 -2.010240 5 Li s - 53 -1.366631 4 H s 33 -1.288118 2 H s - 98 0.849079 6 Li s 26 0.726477 1 Li dxz - 15 0.714424 1 Li px 141 0.705794 7 Li dxx - 32 -0.691019 2 H s 68 0.690544 5 Li pz + 131 -2.487708 7 Li s 73 2.435033 5 Li s + 17 0.800152 1 Li pz 15 -0.786329 1 Li px + 132 -0.411361 7 Li px 76 0.407925 5 Li pz + 156 0.405458 8 H pz 47 -0.402345 3 H px + 49 0.404120 3 H pz 154 -0.403683 8 H px - Vector 95 Occ=0.000000D+00 E= 4.774856D-01 - MO Center= -8.0D-01, -1.6D+00, -9.5D-01, r^2= 8.1D+00 + Vector 95 Occ=0.000000D+00 E= 4.776806D-01 + MO Center= -9.3D-01, -1.4D+00, -8.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.109952 7 Li s 32 4.998713 2 H s - 73 -5.020147 5 Li s 52 -4.855144 4 H s - 7 4.199825 1 Li px 9 -3.684633 1 Li pz - 127 -3.343957 7 Li s 69 3.157858 5 Li s - 17 -2.908074 1 Li pz 33 2.910565 2 H s + 73 -5.374711 5 Li s 131 5.293158 7 Li s + 32 5.121443 2 H s 52 -5.022677 4 H s + 9 -4.275302 1 Li pz 7 3.782947 1 Li px + 127 -3.591138 7 Li s 33 3.568798 2 H s + 69 3.576015 5 Li s 53 -3.321096 4 H s - Vector 96 Occ=0.000000D+00 E= 4.930041D-01 - MO Center= -6.3D-01, -1.2D+00, -5.1D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.933628D-01 + MO Center= -2.5D-01, -1.8D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.856301 1 Li dzz 24 3.672346 1 Li dxx - 9 3.362946 1 Li pz 32 -3.257544 2 H s - 102 2.879129 6 Li s 7 2.613634 1 Li px - 97 2.478934 6 Li pz 6 -2.291723 1 Li s - 52 -2.217805 4 H s 27 2.043800 1 Li dyy + 98 4.695979 6 Li s 53 -4.421768 4 H s + 33 -4.109678 2 H s 52 -3.156413 4 H s + 24 3.042449 1 Li dxx 29 2.983222 1 Li dzz + 7 2.892484 1 Li px 32 -2.731842 2 H s + 9 2.623622 1 Li pz 94 2.526117 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.040963D-01 - MO Center= 7.1D-01, 3.3D+00, 7.2D-01, r^2= 9.2D+00 + Vector 97 Occ=0.000000D+00 E= 4.983762D-01 + MO Center= 3.1D-01, 2.3D+00, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.073587 6 Li s 53 -5.872968 4 H s - 33 -5.356918 2 H s 102 -2.379707 6 Li s - 52 -2.214843 4 H s 32 -2.003529 2 H s - 99 -1.561786 6 Li px 68 1.547299 5 Li pz - 101 -1.537429 6 Li pz 94 1.457002 6 Li s + 102 -3.064215 6 Li s 98 2.920187 6 Li s + 33 -2.566719 2 H s 24 -2.466648 1 Li dxx + 29 -2.423690 1 Li dzz 53 -2.334223 4 H s + 7 -1.996376 1 Li px 95 -1.983019 6 Li px + 97 -1.806790 6 Li pz 9 -1.778235 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.278245D-01 + MO Center= 4.2D-01, -1.7D-01, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.569333 2 H s 33 4.566782 2 H s + 53 4.480292 4 H s 52 4.346994 4 H s + 98 -3.185380 6 Li s 117 -3.092467 6 Li dzz + 97 2.931299 6 Li pz 112 -2.766915 6 Li dxx + 95 2.436725 6 Li px 6 2.122541 1 Li s + + Vector 99 Occ=0.000000D+00 E= 5.302861D-01 + MO Center= -3.7D-01, -1.2D+00, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.658829 7 Li s 73 -2.599049 5 Li s + 131 2.589266 7 Li s 9 2.494037 1 Li pz + 68 2.480075 5 Li pz 88 2.391893 5 Li dzz + 141 -2.246197 7 Li dxx 65 -2.133979 5 Li s + 124 -2.137415 7 Li px 7 -2.082464 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.363093D-01 + MO Center= 5.5D-01, 2.9D+00, 5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.570385 6 Li s 14 -4.835536 1 Li s + 53 3.475033 4 H s 33 3.416730 2 H s + 149 3.388944 8 H s 42 -3.259860 3 H s + 52 3.098648 4 H s 32 2.974935 2 H s + 150 -2.862434 8 H s 43 2.683885 3 H s + + Vector 101 Occ=0.000000D+00 E= 6.040165D-01 + MO Center= 7.2D-02, -1.6D+00, 3.6D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.767904 2 H s 52 -7.668627 4 H s + 97 -3.007585 6 Li pz 95 2.936675 6 Li px + 123 -2.546585 7 Li s 65 2.433331 5 Li s + 68 2.364093 5 Li pz 124 -2.335934 7 Li px + 33 1.586022 2 H s 117 1.564587 6 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.226270D-01 + MO Center= -3.1D-02, -1.6D+00, 4.6D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.624546 2 H s 52 6.421580 4 H s + 94 -5.120410 6 Li s 6 -3.418651 1 Li s + 68 -2.669604 5 Li pz 124 -2.673729 7 Li px + 24 2.316012 1 Li dxx 29 2.294110 1 Li dzz + 95 2.205119 6 Li px 97 2.196341 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.760236D-01 + MO Center= 3.3D-02, -1.2D+00, 3.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.754652 2 H s 52 -2.617305 4 H s + 73 1.955287 5 Li s 131 -1.925266 7 Li s + 123 -1.051750 7 Li s 65 0.980974 5 Li s + 17 0.967996 1 Li pz 15 -0.940674 1 Li px + 95 0.927677 6 Li px 97 -0.923316 6 Li pz + + Vector 104 Occ=0.000000D+00 E= 7.101443D-01 + MO Center= 4.4D-02, -1.2D+00, 3.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.619479 2 H s 52 2.519895 4 H s + 94 -2.341152 6 Li s 14 -1.516197 1 Li s + 68 -1.134616 5 Li pz 124 -1.122439 7 Li px + 95 1.083320 6 Li px 97 1.081292 6 Li pz + 53 0.987013 4 H s 123 -0.988265 7 Li s + + Vector 105 Occ=0.000000D+00 E= 7.583165D-01 + MO Center= -3.6D-01, -1.5D+00, -3.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.876994 2 H s 52 -2.647143 4 H s + 9 -1.896081 1 Li pz 7 1.855081 1 Li px + 24 1.419868 1 Li dxx 29 -1.359292 1 Li dzz + 95 0.932193 6 Li px 39 -0.888741 2 H pz + 57 0.885460 4 H px 97 -0.861912 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.140267D-01 + MO Center= 2.5D-01, -1.3D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -1.012635 6 Li dxx 117 1.004779 6 Li dzz + 33 0.976842 2 H s 95 0.975712 6 Li px + 97 -0.979851 6 Li pz 32 0.942963 2 H s + 52 -0.907271 4 H s 53 -0.863537 4 H s + 59 -0.817647 4 H pz 65 -0.799104 5 Li s + + Vector 107 Occ=0.000000D+00 E= 8.165706D-01 + MO Center= -1.6D-01, -1.2D+00, -1.9D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.435229 4 H s 32 -2.348457 2 H s + 6 2.228281 1 Li s 33 1.827439 2 H s + 53 1.733951 4 H s 98 -1.687125 6 Li s + 102 1.668227 6 Li s 7 1.179230 1 Li px + 9 1.095088 1 Li pz 14 -0.987264 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.288895D-01 + MO Center= 7.2D-01, 4.2D+00, 7.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.897502 6 Li s 98 -1.169101 6 Li s + 131 -0.903121 7 Li s 73 -0.870245 5 Li s + 148 -0.747241 8 H s 41 -0.730080 3 H s + 53 0.701593 4 H s 33 0.696163 2 H s + 47 0.653946 3 H px 42 0.650414 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.509371D-01 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.849387 3 H pz 47 0.845107 3 H px + 154 -0.844339 8 H px 156 0.848173 8 H pz + 73 -0.220595 5 Li s 131 0.211757 7 Li s + 17 -0.118374 1 Li pz 15 0.116431 1 Li px + 69 -0.116087 5 Li s 32 0.113866 2 H s + + Vector 110 Occ=0.000000D+00 E= 8.525589D-01 + MO Center= 7.3D-01, 4.4D+00, 7.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.192133 3 H py 155 -1.198010 8 H py + 98 -0.660327 6 Li s 14 -0.515910 1 Li s + 53 0.444058 4 H s 33 0.439595 2 H s + 10 0.435997 1 Li s 73 0.300234 5 Li s + 131 0.286107 7 Li s 94 -0.244919 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.913854D-01 + MO Center= -1.4D-01, -1.3D+00, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.632333 7 Li s 65 1.490655 5 Li s + 94 -1.268662 6 Li s 115 1.034779 6 Li dyy + 127 1.008349 7 Li s 33 -1.001163 2 H s + 53 -0.999242 4 H s 69 0.929414 5 Li s + 98 -0.913098 6 Li s 37 0.711402 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.116995D+00 + MO Center= -4.0D-01, -1.2D+00, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.042265 5 Li dxy 139 -0.915161 7 Li dyz + 81 0.633716 5 Li dyz 136 -0.589506 7 Li dxy + 84 -0.479026 5 Li dxy 110 -0.430194 6 Li dyz + 145 0.423055 7 Li dyz 52 -0.355747 4 H s + 107 0.342939 6 Li dxy 137 0.339010 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.122972D+00 + MO Center= -6.1D-01, -1.2D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.075454 7 Li dyz 78 1.048746 5 Li dxy + 6 0.944014 1 Li s 14 -0.930902 1 Li s + 53 -0.828550 4 H s 102 0.639195 6 Li s + 33 -0.634662 2 H s 136 0.571958 7 Li dxy + 81 0.518062 5 Li dyz 107 -0.511199 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.128431D+00 + MO Center= -2.4D+00, -1.2D+00, 1.3D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.416815 2 H s 94 -1.381116 6 Li s + 73 -1.224103 5 Li s 98 -1.078691 6 Li s + 137 -1.019115 7 Li dxz 139 -0.859811 7 Li dyz + 102 0.810527 6 Li s 32 0.719504 2 H s + 95 0.720240 6 Li px 140 -0.697568 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.129805D+00 + MO Center= 1.2D+00, -1.2D+00, -2.4D+00, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.441414 7 Li s 53 1.377747 4 H s + 79 -1.121669 5 Li dxz 94 -0.903923 6 Li s + 73 0.839540 5 Li s 78 -0.809900 5 Li dxy + 33 -0.750881 2 H s 85 0.687496 5 Li dxz + 98 -0.661957 6 Li s 77 -0.656013 5 Li dxx + + Vector 116 Occ=0.000000D+00 E= 1.137962D+00 + MO Center= 6.7D-01, -1.3D+00, 4.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.261567 6 Li dyz 107 1.171996 6 Li dxy + 102 1.134927 6 Li s 53 1.095958 4 H s + 33 0.931010 2 H s 94 -0.913284 6 Li s + 116 -0.754133 6 Li dyz 52 0.727937 4 H s + 113 -0.718411 6 Li dxy 32 0.667137 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.145291D+00 + MO Center= -4.1D-01, -1.3D+00, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.190389 1 Li s 14 -3.535317 1 Li s + 10 1.939000 1 Li s 73 1.621103 5 Li s + 131 1.511265 7 Li s 27 -1.349905 1 Li dyy + 94 0.954887 6 Li s 123 -0.943294 7 Li s + 79 -0.929803 5 Li dxz 137 -0.853076 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.148364D+00 + MO Center= 5.5D-01, -1.3D+00, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.477175 6 Li s 6 -3.689229 1 Li s + 65 2.443449 5 Li s 123 2.249993 7 Li s + 14 2.150053 1 Li s 98 2.086077 6 Li s + 102 -2.011509 6 Li s 33 -1.922275 2 H s + 115 -1.662561 6 Li dyy 53 -1.631544 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.151359D+00 + MO Center= -1.1D-01, -1.3D+00, 3.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.879053 4 H s 33 -1.458646 2 H s + 52 0.992737 4 H s 107 -0.963882 6 Li dxy + 32 -0.912828 2 H s 94 -0.900713 6 Li s + 110 0.868380 6 Li dyz 97 0.703777 6 Li pz + 127 0.690230 7 Li s 131 -0.682939 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.163385D+00 + MO Center= -1.9D-01, -1.3D+00, -5.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.169071 4 H s 33 3.144177 2 H s + 123 -2.646737 7 Li s 65 2.628297 5 Li s + 32 2.030769 2 H s 52 -1.997350 4 H s + 69 1.511609 5 Li s 127 -1.432844 7 Li s + 97 -1.133257 6 Li pz 95 1.127090 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.169956D+00 + MO Center= -3.6D-01, -1.2D+00, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.591224 1 Li s 33 -1.433717 2 H s + 53 -1.339507 4 H s 98 1.234658 6 Li s + 123 1.235796 7 Li s 136 1.147447 7 Li dxy + 81 1.093135 5 Li dyz 65 1.038868 5 Li s + 14 -0.941943 1 Li s 108 0.794888 6 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.177362D+00 + MO Center= -3.3D-01, -1.3D+00, 8.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.834778 1 Li s 94 -1.795570 6 Li s + 123 1.632241 7 Li s 108 1.499985 6 Li dxz + 114 -1.290667 6 Li dxz 14 -1.144224 1 Li s + 102 0.888943 6 Li s 65 0.798606 5 Li s + 95 0.748478 6 Li px 136 -0.732202 7 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.178507D+00 + MO Center= 5.8D-01, -1.3D+00, -6.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.044767 5 Li dyz 65 -0.976708 5 Li s + 6 -0.935718 1 Li s 110 0.854770 6 Li dyz + 107 -0.771329 6 Li dxy 136 -0.689631 7 Li dxy + 94 0.658137 6 Li s 131 -0.643537 7 Li s + 73 0.606250 5 Li s 87 -0.564399 5 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.189604D+00 + MO Center= -6.3D-01, -1.2D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.549188 5 Li s 123 -2.359473 7 Li s + 73 -1.831752 5 Li s 131 1.763025 7 Li s + 69 1.644228 5 Li s 127 -1.576879 7 Li s + 13 0.996892 1 Li pz 11 -0.987642 1 Li px + 86 -0.918804 5 Li dyy 85 -0.900960 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196422D+00 + MO Center= -1.1D+00, -1.6D+00, -1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.554628 1 Li s 19 1.277562 1 Li dxy + 22 1.250812 1 Li dyz 33 -0.781594 2 H s + 32 -0.752644 2 H s 25 -0.742133 1 Li dxy + 27 -0.718209 1 Li dyy 53 -0.719212 4 H s + 28 -0.710689 1 Li dyz 52 -0.667331 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.206711D+00 + MO Center= -9.4D-01, -1.5D+00, -9.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.342682 6 Li s 6 -3.005053 1 Li s + 10 -1.768865 1 Li s 112 -1.713300 6 Li dxx + 117 -1.714267 6 Li dzz 115 -1.634279 6 Li dyy + 27 1.436693 1 Li dyy 26 -1.427018 1 Li dxz + 65 -1.412892 5 Li s 123 -1.323226 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.242756D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.311386 1 Li dyz 19 1.291223 1 Li dxy + 123 -1.146809 7 Li s 28 0.962919 1 Li dyz + 25 -0.950561 1 Li dxy 65 0.935192 5 Li s + 33 0.759934 2 H s 131 0.645675 7 Li s + 53 -0.615625 4 H s 73 -0.567928 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.275554D+00 + MO Center= -9.1D-01, -1.5D+00, -9.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.717160 5 Li s 131 -1.549936 7 Li s + 15 -0.950848 1 Li px 17 0.950157 1 Li pz + 52 0.899635 4 H s 23 0.831903 1 Li dzz + 18 -0.823488 1 Li dxx 33 0.819646 2 H s + 32 -0.705848 2 H s 53 -0.623574 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.324966D+00 + MO Center= -8.6D-01, -1.4D+00, -8.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.357905 5 Li s 123 4.365166 7 Li s + 14 4.148590 1 Li s 6 -3.287835 1 Li s + 94 -2.232474 6 Li s 131 -1.820743 7 Li s + 73 -1.708580 5 Li s 27 1.603944 1 Li dyy + 26 1.521682 1 Li dxz 20 -1.204022 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.341991D+00 + MO Center= 7.2D-01, 4.4D+00, 7.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.507106 3 H s 148 -6.505894 8 H s + 47 2.850780 3 H px 49 2.840039 3 H pz + 154 2.851569 8 H px 156 2.840854 8 H pz + 14 1.554897 1 Li s 102 -1.463631 6 Li s + 149 -1.051631 8 H s 42 1.045239 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.407989D+00 + MO Center= -2.0D-01, -1.4D+00, -5.1D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.023300 5 Li s 123 5.325004 7 Li s + 94 -3.071502 6 Li s 83 -2.331114 5 Li dxx + 86 -2.191575 5 Li dyy 146 -2.066505 7 Li dzz + 88 -2.052335 5 Li dzz 144 -1.945132 7 Li dyy + 141 -1.811816 7 Li dxx 98 -1.770134 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.452983D+00 + MO Center= -3.7D-01, -1.3D+00, 3.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.109652 7 Li s 65 -9.651241 5 Li s + 146 -4.009861 7 Li dzz 141 -3.961161 7 Li dxx + 144 -3.764933 7 Li dyy 83 3.482931 5 Li dxx + 88 3.456939 5 Li dzz 86 3.260902 5 Li dyy + 135 -2.276941 7 Li dxx 119 -2.018698 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.501401D+00 + MO Center= -3.6D-01, -1.3D+00, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.200949 5 Li s 123 11.246578 7 Li s + 6 8.354809 1 Li s 94 7.428144 6 Li s + 88 -4.804010 5 Li dzz 141 -4.448541 7 Li dxx + 83 -4.135594 5 Li dxx 86 -4.129587 5 Li dyy + 33 4.047057 2 H s 53 4.063083 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.534625D+00 + MO Center= 5.8D-01, -1.3D+00, 3.2D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.731588 6 Li s 65 -7.508818 5 Li s + 112 -6.684626 6 Li dxx 117 -6.685819 6 Li dzz + 6 6.015615 1 Li s 115 -6.025167 6 Li dyy + 123 -5.880735 7 Li s 109 -3.545557 6 Li dyy + 90 -3.284147 6 Li s 106 -2.923838 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.539334D+00 + MO Center= -5.5D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.470145 7 Li s 65 11.567384 5 Li s + 141 4.507563 7 Li dxx 88 -4.191503 5 Li dzz + 146 4.188870 7 Li dzz 144 3.947220 7 Li dyy + 83 -3.874963 5 Li dxx 86 -3.680073 5 Li dyy + 138 2.356814 7 Li dyy 80 -2.179360 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.621457D+00 + MO Center= -7.5D-01, -1.5D+00, -7.6D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.090874 1 Li s 94 -8.271416 6 Li s + 24 -7.631845 1 Li dxx 29 -7.651680 1 Li dzz + 27 -6.428546 1 Li dyy 21 -3.916624 1 Li dyy + 112 3.690926 6 Li dxx 117 3.705317 6 Li dzz + 2 -3.619803 1 Li s 18 -3.238814 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.243054D+00 + MO Center= 7.5D-01, 4.4D+00, 7.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.859625 6 Li s 41 -1.449489 3 H s + 148 -1.395803 8 H s 40 1.128769 3 H s + 147 1.115381 8 H s 42 1.027804 3 H s + 149 1.015670 8 H s 131 -0.927382 7 Li s + 73 -0.899621 5 Li s 98 -0.870504 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.367805D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.719187 8 H s 41 3.697533 3 H s + 102 2.978929 6 Li s 14 -2.023110 1 Li s + 149 2.009323 8 H s 42 -1.981562 3 H s + 150 -1.443999 8 H s 43 1.390695 3 H s + 147 1.106135 8 H s 40 -1.090486 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.417735D+00 + MO Center= 2.3D-01, -1.4D+00, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.912694 4 H s 32 4.193678 2 H s + 51 -2.345365 4 H s 31 -1.992095 2 H s + 68 -1.491682 5 Li pz 50 1.279078 4 H s + 124 -1.275981 7 Li px 97 1.257812 6 Li pz + 117 -1.155057 6 Li dzz 30 1.080682 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.436301D+00 + MO Center= -1.4D-01, -1.4D+00, 2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.962744 2 H s 52 -4.124368 4 H s + 31 -2.320339 2 H s 51 1.943455 4 H s + 95 1.537239 6 Li px 97 -1.350331 6 Li pz + 124 -1.356965 7 Li px 30 1.275273 2 H s + 68 1.109137 5 Li pz 50 -1.073985 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.234907D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.743733 6 Li s 41 -0.556039 3 H s + 148 -0.548013 8 H s 44 -0.522131 3 H px + 151 0.522929 8 H px 46 -0.520167 3 H pz + 153 0.520961 8 H pz 47 0.387860 3 H px + 154 -0.389677 8 H px 49 0.386401 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541618D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.980635 7 Li s 73 0.965516 5 Li s + 44 0.589552 3 H px 46 -0.592031 3 H pz + 151 0.588310 8 H px 153 -0.590723 8 H pz + 17 0.360855 1 Li pz 15 -0.354370 1 Li px + 47 -0.283597 3 H px 49 0.284819 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.561043D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.234147 6 Li s 33 -0.921396 2 H s + 53 -0.906671 4 H s 45 -0.837256 3 H py + 152 -0.834125 8 H py 48 0.411771 3 H py + 155 0.409379 8 H py 99 -0.314186 6 Li px + 101 -0.313091 6 Li pz 94 0.304622 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.701934D+00 + MO Center= 3.5D-02, -1.4D+00, 3.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881494 2 H py 55 -0.876639 4 H py + 38 -0.558369 2 H py 58 0.553218 4 H py + 32 -0.417435 2 H s 52 0.409503 4 H s + 73 -0.335578 5 Li s 131 0.327755 7 Li s + 53 0.277332 4 H s 33 -0.270083 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.727652D+00 + MO Center= 4.7D-02, -1.4D+00, 2.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883960 2 H py 55 0.887399 4 H py + 38 -0.577136 2 H py 58 -0.577334 4 H py + 32 -0.546360 2 H s 52 -0.525207 4 H s + 33 -0.468404 2 H s 53 -0.453713 4 H s + 14 0.407902 1 Li s 68 0.273738 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.822493D+00 + MO Center= 2.5D-01, -1.4D+00, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.490842 1 Li s 54 -0.948215 4 H px + 36 -0.720128 2 H pz 57 0.709354 4 H px + 7 0.648835 1 Li px 52 -0.604201 4 H s + 10 -0.585790 1 Li s 39 0.539878 2 H pz + 9 0.472899 1 Li pz 102 0.440855 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.830942D+00 + MO Center= -2.3D-01, -1.4D+00, 2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.994031 2 H pz 54 -0.787967 4 H px + 32 0.773853 2 H s 39 -0.749459 2 H pz + 9 -0.707941 1 Li pz 52 -0.682510 4 H s + 131 0.675770 7 Li s 73 -0.645259 5 Li s + 57 0.591777 4 H px 7 0.554546 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.846201D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644260 8 H pz 44 0.640528 3 H px + 46 -0.643279 3 H pz 151 -0.641447 8 H px + 47 -0.465449 3 H px 49 0.467436 3 H pz + 154 0.465624 8 H px 156 -0.467677 8 H pz + 73 0.096607 5 Li s 131 -0.092522 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847224D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.906002 3 H py 152 -0.908596 8 H py + 48 -0.659505 3 H py 155 0.660624 8 H py + 10 -0.163621 1 Li s 98 0.159390 6 Li s + 14 0.144531 1 Li s 73 -0.123602 5 Li s + 131 -0.122625 7 Li s 102 0.102523 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.996042D+00 + MO Center= 7.3D-01, -1.4D+00, -7.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.605804 5 Li s 56 -1.151510 4 H pz + 59 1.046945 4 H pz 94 -0.966673 6 Li s + 123 -0.681301 7 Li s 34 0.571288 2 H px + 37 -0.525404 2 H px 86 -0.476867 5 Li dyy + 83 -0.400687 5 Li dxx 112 0.381281 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 4.004855D+00 + MO Center= -6.2D-01, -1.4D+00, 7.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.616862 6 Li s 123 -1.624493 7 Li s + 34 1.095343 2 H px 37 -1.006540 2 H px + 65 -0.780858 5 Li s 115 -0.733085 6 Li dyy + 117 -0.619905 6 Li dzz 6 0.513814 1 Li s + 109 -0.490092 6 Li dyy 112 -0.491994 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.315378D+00 + MO Center= -2.9D-01, -1.3D+00, -1.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.069014 6 Li s 123 3.033665 7 Li s + 65 2.886595 5 Li s 6 -1.551884 1 Li s + 89 -0.912299 6 Li s 118 -0.893052 7 Li s + 60 -0.842399 5 Li s 33 -0.777803 2 H s + 53 -0.750956 4 H s 144 -0.742919 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337789D+00 + MO Center= -6.4D-01, -1.2D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.350493 5 Li s 123 -3.260346 7 Li s + 60 -1.148377 5 Li s 118 1.125204 7 Li s + 73 0.945043 5 Li s 131 -0.941180 7 Li s + 61 0.912215 5 Li s 119 -0.896799 7 Li s + 83 -0.845508 5 Li dxx 86 -0.847095 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369988D+00 + MO Center= -8.0D-01, -1.4D+00, -8.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.437698 1 Li s 65 1.553732 5 Li s + 123 1.491686 7 Li s 1 -1.274804 1 Li s + 2 1.045204 1 Li s 102 -0.971355 6 Li s + 27 -0.870322 1 Li dyy 24 -0.813443 1 Li dxx + 29 -0.811437 1 Li dzz 18 -0.781851 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.425592D+00 + MO Center= 1.9D-01, -1.4D+00, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.708461 6 Li s 6 2.538574 1 Li s + 89 -1.222533 6 Li s 90 1.093072 6 Li s + 1 -0.816778 1 Li s 106 -0.732390 6 Li dxx + 111 -0.727814 6 Li dzz 27 -0.665619 1 Li dyy + 24 -0.650063 1 Li dxx 102 0.651418 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.041962D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.643159 3 H s 148 -1.642368 8 H s + 47 0.941671 3 H px 49 0.938134 3 H pz + 154 0.941329 8 H px 156 0.937770 8 H pz + 102 -0.928041 6 Li s 44 -0.827445 3 H px + 46 -0.824338 3 H pz 151 -0.827022 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782911D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782410D+00 + MO Center= -3.0D+00, -1.2D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586947 5 Li s 61 0.437111 5 Li s + 118 0.586946 7 Li s 119 0.437070 7 Li s + 123 0.070788 7 Li s 131 -0.054115 7 Li s + 33 0.044892 2 H s 141 -0.038134 7 Li dxx + 146 -0.033971 7 Li dzz 144 -0.031890 7 Li dyy + 98 -0.025479 6 Li s - Vector 2 Occ=1.000000D+00 E=-1.781585D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781876D+00 + MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586939 7 Li s 119 0.437117 7 Li s + 60 0.586954 5 Li s 61 0.437034 5 Li s + 65 0.071637 5 Li s 73 -0.053162 5 Li s + 53 0.043385 4 H s 88 -0.038455 5 Li dzz + 83 -0.034036 5 Li dxx 86 -0.031997 5 Li dyy + 98 -0.025301 6 Li s - Vector 3 Occ=1.000000D+00 E=-1.769743D+00 - MO Center= 9.6D-01, -9.3D-01, 9.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.769628D+00 + MO Center= 1.0D+00, -1.4D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587317 6 Li s 90 0.434720 6 Li s + 89 0.587329 6 Li s 90 0.434538 6 Li s + 94 0.076312 6 Li s 112 -0.044462 6 Li dxx + 117 -0.044545 6 Li dzz 33 0.040578 2 H s + 53 0.039796 4 H s 115 -0.036919 6 Li dyy + 102 -0.028580 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752543D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.753072D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587360 1 Li s 2 0.433103 1 Li s + 1 0.587357 1 Li s 2 0.433043 1 Li s + 6 0.100580 1 Li s 29 -0.049094 1 Li dzz + 24 -0.048773 1 Li dxx 14 -0.040971 1 Li s + 27 -0.040985 1 Li dyy 10 0.026992 1 Li s + 98 -0.025515 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.433203D-01 - MO Center= 8.3D-01, 4.3D+00, 8.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.387280D-01 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246567 3 H s 148 0.246957 8 H s - 102 0.199719 6 Li s 42 0.196065 3 H s - 40 0.182317 3 H s 147 0.181854 8 H s - 149 0.182048 8 H s + 41 0.247280 3 H s 148 0.247361 8 H s + 42 0.189557 3 H s 149 0.184747 8 H s + 40 0.182163 3 H s 147 0.181963 8 H s + 102 0.104760 6 Li s 98 0.048642 6 Li s + 73 -0.045994 5 Li s 131 -0.043502 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.882182D-01 - MO Center= 1.5D-02, -1.3D+00, -7.6D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.891061D-01 + MO Center= -8.5D-02, -1.4D+00, 7.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.338469 4 H s 32 0.322567 2 H s - 51 0.169344 4 H s 6 0.168236 1 Li s - 31 0.163218 2 H s 94 0.160761 6 Li s + 32 0.353171 2 H s 52 0.321272 4 H s + 31 0.173319 2 H s 6 0.169191 1 Li s + 51 0.158528 4 H s 94 0.150841 6 Li s + 30 0.120334 2 H s 50 0.110386 4 H s + 123 0.090656 7 Li s 65 0.084826 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.608541D-01 - MO Center= -5.2D-02, -1.3D+00, 3.0D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.621501D-01 + MO Center= 9.4D-02, -1.4D+00, -8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.361385 2 H s 52 -0.351301 4 H s - 31 0.188950 2 H s 51 -0.183319 4 H s + 52 -0.374959 4 H s 32 0.351284 2 H s + 51 -0.192019 4 H s 31 0.179606 2 H s + 65 -0.136978 5 Li s 50 -0.128667 4 H s + 123 0.127302 7 Li s 30 0.120008 2 H s + 61 0.059447 5 Li s 119 -0.056384 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.585098D-01 - MO Center= 2.1D-01, -1.3D+00, -2.3D+00, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.585688D-01 + MO Center= -1.8D+00, -1.1D+00, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.537870 5 Li s 65 0.502529 5 Li s - 127 0.350711 7 Li s 123 0.316823 7 Li s - 102 -0.277993 6 Li s 73 0.276284 5 Li s - 53 -0.254771 4 H s 68 -0.226134 5 Li pz + 127 0.513976 7 Li s 123 0.474382 7 Li s + 69 0.393896 5 Li s 65 0.358949 5 Li s + 102 -0.288005 6 Li s 33 -0.247474 2 H s + 131 0.231459 7 Li s 124 -0.205623 7 Li px + 53 -0.175167 4 H s 68 -0.152741 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.551604D-01 - MO Center= -2.2D+00, -1.2D+00, 2.8D-01, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.554820D-01 + MO Center= -1.3D-01, -1.0D+00, -1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.552126 7 Li s 123 0.496587 7 Li s - 127 0.494870 7 Li s 73 -0.458244 5 Li s - 65 -0.317697 5 Li s 69 -0.301731 5 Li s - 33 -0.268193 2 H s 124 -0.246203 7 Li px - 15 0.219475 1 Li px 17 -0.207692 1 Li pz + 73 0.566015 5 Li s 131 -0.531775 7 Li s + 65 0.470134 5 Li s 69 0.468313 5 Li s + 123 -0.360596 7 Li s 127 -0.355442 7 Li s + 53 -0.255414 4 H s 17 0.238443 1 Li pz + 68 -0.232050 5 Li pz 15 -0.221212 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.437394D-01 - MO Center= 1.6D+00, -7.3D-01, 1.6D+00, r^2= 9.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.444765D-01 + MO Center= 1.6D+00, -1.3D+00, 1.7D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.658800 6 Li s 14 -0.519298 1 Li s - 102 0.407296 6 Li s 94 0.306121 6 Li s - 10 -0.199340 1 Li s 6 -0.191435 1 Li s - 99 0.168854 6 Li px 101 0.154968 6 Li pz + 98 0.775277 6 Li s 14 -0.539433 1 Li s + 102 0.406911 6 Li s 10 -0.271222 1 Li s + 94 0.257912 6 Li s 6 -0.178521 1 Li s + 97 0.143331 6 Li pz 95 0.138210 6 Li px + 33 -0.135193 2 H s 101 0.129651 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.253864D-01 - MO Center= -4.0D-01, -2.4D+00, -5.3D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.259289D-01 + MO Center= -5.2D-01, -2.3D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.712886 1 Li s 10 0.533258 1 Li s - 102 -0.338425 6 Li s 98 0.310434 6 Li s - 33 -0.271804 2 H s 53 -0.272249 4 H s - 100 -0.208605 6 Li py 71 -0.182534 5 Li py - 129 -0.166076 7 Li py 131 -0.160985 7 Li s + 14 0.738919 1 Li s 10 0.551428 1 Li s + 102 -0.288924 6 Li s 100 -0.250204 6 Li py + 53 -0.236608 4 H s 98 0.228516 6 Li s + 33 -0.211743 2 H s 73 -0.209411 5 Li s + 129 -0.172227 7 Li py 131 -0.172639 7 Li s - Vector 12 Occ=0.000000D+00 E=-1.214494D-01 - MO Center= -8.0D-01, -8.1D-01, -9.1D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.218700D-01 + MO Center= -8.4D-01, -7.2D-01, -7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.772991 1 Li s 10 0.709598 1 Li s - 131 -0.418063 7 Li s 73 -0.374069 5 Li s - 100 0.236913 6 Li py 70 -0.186277 5 Li px - 130 -0.171225 7 Li pz 53 -0.157023 4 H s + 14 0.881163 1 Li s 10 0.639291 1 Li s + 73 -0.419402 5 Li s 131 -0.389156 7 Li s + 33 -0.222458 2 H s 53 -0.213739 4 H s + 100 0.191399 6 Li py 6 0.179673 1 Li s + 130 -0.171904 7 Li pz 70 -0.164522 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.080211D-01 - MO Center= 3.2D-02, -9.5D-01, -1.5D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080513D-01 + MO Center= 8.5D-02, -1.1D+00, 6.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.648784 4 H s 33 0.611577 2 H s - 101 -0.425440 6 Li pz 99 0.416222 6 Li px - 70 0.275875 5 Li px 130 -0.267701 7 Li pz - 71 0.201394 5 Li py 129 -0.190893 7 Li py + 33 0.637419 2 H s 53 -0.618998 4 H s + 99 0.419620 6 Li px 101 -0.416399 6 Li pz + 70 0.298680 5 Li px 130 -0.296503 7 Li pz + 128 -0.180886 7 Li px 72 0.164273 5 Li pz + 66 0.131096 5 Li px 126 -0.128728 7 Li pz - Vector 14 Occ=0.000000D+00 E=-1.031594D-01 - MO Center= -6.3D-01, -1.5D+00, -6.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.035890D-01 + MO Center= -5.7D-01, -1.4D+00, -6.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.453387 5 Li py 129 -0.443893 7 Li py - 73 -0.280405 5 Li s 131 0.272964 7 Li s - 70 -0.209967 5 Li px 130 0.206411 7 Li pz - 67 0.171927 5 Li py 125 -0.170551 7 Li py - 15 0.151430 1 Li px 17 -0.151853 1 Li pz + 71 0.478559 5 Li py 129 -0.479058 7 Li py + 67 0.178494 5 Li py 125 -0.179033 7 Li py + 70 -0.138871 5 Li px 130 0.135951 7 Li pz + 101 0.126931 6 Li pz 99 -0.116780 6 Li px + 127 -0.101338 7 Li s 69 0.094770 5 Li s - Vector 15 Occ=0.000000D+00 E=-8.926009D-02 - MO Center= 2.3D-01, -7.0D-01, 2.7D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-9.019975D-02 + MO Center= 5.9D-01, -7.8D-01, 5.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.265528 2 H s 53 1.249467 4 H s - 102 -0.924748 6 Li s 100 0.788718 6 Li py - 43 -0.773538 3 H s 150 0.660721 8 H s - 98 -0.583277 6 Li s 69 -0.489613 5 Li s - 127 -0.443296 7 Li s 72 -0.410123 5 Li pz + 102 -2.004101 6 Li s 14 1.899393 1 Li s + 100 -0.935671 6 Li py 43 0.743183 3 H s + 150 -0.657257 8 H s 12 0.415600 1 Li py + 98 0.401630 6 Li s 104 -0.358318 6 Li py + 53 -0.339139 4 H s 33 -0.332829 2 H s - Vector 16 Occ=0.000000D+00 E=-8.737392D-02 - MO Center= 3.9D-01, -7.4D-01, 4.5D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.777334D-02 + MO Center= 1.6D-01, -9.1D-01, 8.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.234496 1 Li s 102 -1.914917 6 Li s - 98 0.711062 6 Li s 100 -0.686669 6 Li py - 12 0.425297 1 Li py 131 -0.409164 7 Li s - 103 0.396941 6 Li px 43 0.385449 3 H s - 72 -0.383014 5 Li pz 150 -0.379968 8 H s + 102 1.851481 6 Li s 14 -1.289462 1 Li s + 33 -1.222008 2 H s 53 -1.227398 4 H s + 127 0.620177 7 Li s 69 0.605632 5 Li s + 128 0.579050 7 Li px 72 0.567818 5 Li pz + 101 -0.431401 6 Li pz 99 -0.413892 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.646681D-02 - MO Center= 4.7D-01, -9.4D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.621250D-02 + MO Center= 4.4D-01, -1.2D+00, 4.3D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.907927 7 Li s 73 1.878802 5 Li s - 53 -1.412975 4 H s 33 1.385562 2 H s - 101 -0.828184 6 Li pz 99 0.792620 6 Li px - 17 0.722700 1 Li pz 15 -0.691668 1 Li px - 70 -0.560131 5 Li px 130 0.524248 7 Li pz + 131 -2.711634 7 Li s 73 2.532525 5 Li s + 53 -1.470110 4 H s 33 1.436558 2 H s + 17 0.934392 1 Li pz 15 -0.895544 1 Li px + 101 -0.815684 6 Li pz 99 0.795318 6 Li px + 127 -0.602142 7 Li s 134 0.603147 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.258028D-02 - MO Center= -6.6D-02, -7.6D-01, -1.0D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.346690D-02 + MO Center= -7.3D-02, -8.6D-01, -1.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.479182 1 Li s 131 -2.259592 7 Li s - 73 -2.197994 5 Li s 102 -1.560604 6 Li s - 15 1.023442 1 Li px 17 1.024042 1 Li pz - 43 0.895174 3 H s 150 -0.788142 8 H s - 13 0.692410 1 Li pz 11 0.661045 1 Li px + 102 3.379184 6 Li s 14 3.072616 1 Li s + 73 -3.034540 5 Li s 131 -2.839981 7 Li s + 76 -0.781765 5 Li pz 132 -0.740590 7 Li px + 12 -0.733092 1 Li py 103 -0.636652 6 Li px + 98 0.622112 6 Li s 105 -0.617495 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.203241D-02 - MO Center= 4.0D-01, 5.7D-01, 4.5D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.039409D-02 + MO Center= -5.5D-01, -5.4D-01, -5.5D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.471398 6 Li s 73 -1.753316 5 Li s - 131 -1.645910 7 Li s 150 1.089446 8 H s - 43 -0.976381 3 H s 12 -0.721379 1 Li py - 14 -0.651664 1 Li s 103 -0.634158 6 Li px - 105 -0.634665 6 Li pz 16 -0.603813 1 Li py + 14 7.418596 1 Li s 102 -4.261700 6 Li s + 73 -1.390211 5 Li s 15 1.258592 1 Li px + 131 -1.194586 7 Li s 17 1.171809 1 Li pz + 43 0.948951 3 H s 150 -0.857080 8 H s + 53 -0.842347 4 H s 33 -0.837631 2 H s - Vector 20 Occ=0.000000D+00 E=-6.778841D-02 - MO Center= 6.7D-01, -1.7D-01, 7.0D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.598220D-02 + MO Center= 1.6D+00, -2.3D-01, 1.6D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.696154 6 Li s 98 -0.966846 6 Li s - 131 -0.961681 7 Li s 14 -0.874232 1 Li s - 12 0.819412 1 Li py 73 -0.767309 5 Li s - 150 0.596868 8 H s 129 -0.463490 7 Li py - 71 -0.456065 5 Li py 16 0.432067 1 Li py + 102 7.449012 6 Li s 14 -5.856153 1 Li s + 150 0.987335 8 H s 103 -0.933306 6 Li px + 105 -0.929951 6 Li pz 43 -0.855342 3 H s + 10 -0.815371 1 Li s 17 -0.797323 1 Li pz + 15 -0.745656 1 Li px 12 0.627166 1 Li py - Vector 21 Occ=0.000000D+00 E=-6.107474D-02 - MO Center= 1.5D-01, -1.3D+00, 7.2D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.163869D-02 + MO Center= -1.9D-01, -1.5D-01, -1.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.917517 1 Li s 98 2.088930 6 Li s - 53 -1.740844 4 H s 33 -1.710736 2 H s - 131 -1.499784 7 Li s 73 -1.462800 5 Li s - 43 -1.344292 3 H s 150 1.021738 8 H s - 99 -0.664109 6 Li px 101 -0.658834 6 Li pz + 102 5.043143 6 Li s 98 2.995182 6 Li s + 33 -1.969213 2 H s 53 -1.916652 4 H s + 73 -1.830085 5 Li s 131 -1.802455 7 Li s + 14 -1.610408 1 Li s 43 -1.197520 3 H s + 99 -0.964860 6 Li px 101 -0.968774 6 Li pz - Vector 22 Occ=0.000000D+00 E=-5.642171D-02 - MO Center= 6.5D-01, -5.4D-01, 1.6D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.653031D-02 + MO Center= 4.4D-01, -6.6D-01, 6.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.881678 5 Li s 131 -5.679886 7 Li s - 105 1.787311 6 Li pz 103 -1.655796 6 Li px - 76 1.468433 5 Li pz 132 -1.458982 7 Li px - 101 1.347976 6 Li pz 99 -1.290436 6 Li px - 127 -1.201851 7 Li s 69 1.145280 5 Li s + 131 -7.773303 7 Li s 73 7.331315 5 Li s + 103 -1.882656 6 Li px 105 1.771920 6 Li pz + 132 -1.778027 7 Li px 76 1.692751 5 Li pz + 99 -1.395165 6 Li px 101 1.352638 6 Li pz + 127 -1.243506 7 Li s 69 1.224650 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.439068D-02 - MO Center= -1.3D+00, -1.6D+00, -1.6D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.375597D-02 + MO Center= -7.9D-01, -1.5D+00, -7.4D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.737379 7 Li s 102 -1.987370 6 Li s - 73 1.242681 5 Li s 14 -1.039368 1 Li s - 69 -0.550870 5 Li s 103 0.549513 6 Li px - 17 -0.535512 1 Li pz 10 0.400624 1 Li s - 72 -0.391898 5 Li pz 132 0.388623 7 Li px + 102 4.510346 6 Li s 73 -2.793078 5 Li s + 131 -1.716549 7 Li s 10 -1.184964 1 Li s + 105 -1.042355 6 Li pz 14 -0.931727 1 Li s + 103 -0.827575 6 Li px 127 0.504659 7 Li s + 76 -0.443617 5 Li pz 150 0.439015 8 H s - Vector 24 Occ=0.000000D+00 E=-4.969289D-02 - MO Center= -1.8D+00, -1.1D+00, -1.3D+00, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.077435D-02 + MO Center= 1.6D+00, -3.4D-01, 1.6D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.819381 5 Li s 131 -6.728815 7 Li s - 15 -1.894119 1 Li px 76 1.902604 5 Li pz - 132 -1.901635 7 Li px 17 1.740138 1 Li pz - 69 1.492736 5 Li s 127 -1.429615 7 Li s - 103 -1.292380 6 Li px 74 -1.104426 5 Li px + 102 14.284521 6 Li s 14 -11.498335 1 Li s + 98 3.207672 6 Li s 105 -2.907962 6 Li pz + 103 -2.850148 6 Li px 10 -2.756450 1 Li s + 17 -2.037129 1 Li pz 15 -1.878882 1 Li px + 43 -1.797290 3 H s 150 1.801911 8 H s - Vector 25 Occ=0.000000D+00 E=-4.919017D-02 - MO Center= 1.9D-02, -6.4D-01, -2.0D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.890467D-02 + MO Center= -1.5D+00, -7.5D-01, -1.6D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.370448 6 Li s 14 -5.299056 1 Li s - 10 -2.921891 1 Li s 150 1.839698 8 H s - 43 -1.794905 3 H s 103 -1.531549 6 Li px - 105 -1.474604 6 Li pz 98 1.145863 6 Li s - 131 -0.943810 7 Li s 73 -0.819162 5 Li s + 131 -5.552095 7 Li s 73 5.212071 5 Li s + 132 -1.599470 7 Li px 76 1.540371 5 Li pz + 127 -1.519204 7 Li s 69 1.493615 5 Li s + 17 1.481606 1 Li pz 15 -1.445042 1 Li px + 128 -1.006890 7 Li px 72 0.995504 5 Li pz - Vector 26 Occ=0.000000D+00 E=-4.689131D-02 - MO Center= 5.7D-01, -7.9D-01, 4.3D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.757787D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.509666 6 Li s 73 -5.848883 5 Li s - 131 -4.941937 7 Li s 14 2.904158 1 Li s - 105 -1.970091 6 Li pz 98 1.925029 6 Li s - 103 -1.816265 6 Li px 150 1.601368 8 H s - 43 -1.550201 3 H s 74 1.410024 5 Li px + 14 6.482658 1 Li s 131 -3.404372 7 Li s + 10 2.917794 1 Li s 73 -2.834957 5 Li s + 134 1.191483 7 Li pz 74 1.097319 5 Li px + 33 -1.046635 2 H s 53 -1.049645 4 H s + 127 -0.843309 7 Li s 98 0.821367 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.595504D-02 - MO Center= -1.4D-01, -1.8D+00, 4.5D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.449487D-02 + MO Center= 3.7D-01, -1.8D+00, 9.1D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.008252 7 Li s 73 14.507817 5 Li s - 17 4.876978 1 Li pz 15 -4.665484 1 Li px - 134 2.354109 7 Li pz 132 -2.198989 7 Li px - 76 2.181266 5 Li pz 105 2.188183 6 Li pz - 74 -2.137587 5 Li px 103 -2.042836 6 Li px + 131 -15.897035 7 Li s 73 15.744962 5 Li s + 17 5.108708 1 Li pz 15 -5.061477 1 Li px + 134 2.661741 7 Li pz 74 -2.647941 5 Li px + 103 -2.252202 6 Li px 76 2.232531 5 Li pz + 132 -2.208744 7 Li px 105 2.174488 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.282481D-02 - MO Center= -2.9D-01, -8.1D-01, -3.2D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.291278D-02 + MO Center= -2.8D-01, -1.0D+00, -3.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.488813 7 Li s 73 7.180672 5 Li s - 103 -1.607172 6 Li px 105 1.555702 6 Li pz - 15 -1.517063 1 Li px 17 1.496645 1 Li pz - 132 -1.423096 7 Li px 134 1.428503 7 Li pz - 74 -1.361922 5 Li px 76 1.363682 5 Li pz + 131 -7.814439 7 Li s 73 7.592833 5 Li s + 15 -1.874926 1 Li px 17 1.875798 1 Li pz + 132 -1.538055 7 Li px 76 1.522996 5 Li pz + 103 -1.409269 6 Li px 134 1.408246 7 Li pz + 74 -1.379893 5 Li px 105 1.331017 6 Li pz - Vector 29 Occ=0.000000D+00 E=-3.860799D-02 - MO Center= 1.8D-01, -1.1D-02, 1.7D-01, r^2= 5.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.686959D-02 + MO Center= 4.5D-01, -5.0D-01, 4.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.356333 1 Li s 102 -25.823554 6 Li s - 73 -9.729073 5 Li s 131 -9.721709 7 Li s - 10 6.185989 1 Li s 15 5.078330 1 Li px - 17 4.959089 1 Li pz 103 4.868876 6 Li px - 105 4.726911 6 Li pz 16 4.004881 1 Li py + 14 37.783924 1 Li s 131 -13.461009 7 Li s + 73 -12.919008 5 Li s 102 -11.258876 6 Li s + 10 5.089866 1 Li s 17 3.761934 1 Li pz + 15 3.554085 1 Li px 132 -2.742425 7 Li px + 76 -2.722444 5 Li pz 105 2.634235 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.558381D-02 - MO Center= -7.6D-01, -1.3D+00, -6.7D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-3.568437D-02 + MO Center= -7.8D-01, -2.3D+00, -7.5D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.142081 6 Li s 14 -8.142703 1 Li s - 131 -3.169096 7 Li s 104 -2.805659 6 Li py - 73 -2.721782 5 Li s 105 -2.131521 6 Li pz - 98 2.065277 6 Li s 103 -2.047677 6 Li px - 43 -1.672352 3 H s 10 -1.528198 1 Li s + 102 16.099269 6 Li s 131 -5.504184 7 Li s + 14 -5.457607 1 Li s 73 -5.275629 5 Li s + 98 3.452321 6 Li s 103 -2.289601 6 Li px + 105 -2.140625 6 Li pz 104 -1.890191 6 Li py + 17 -1.780168 1 Li pz 15 -1.754257 1 Li px - Vector 31 Occ=0.000000D+00 E=-3.375025D-02 - MO Center= -1.3D+00, -1.3D+00, -1.3D+00, r^2= 4.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.150524D-02 + MO Center= -1.1D+00, -9.5D-01, -1.2D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.023629 6 Li s 14 -15.999386 1 Li s - 73 -5.909765 5 Li s 131 -5.434514 7 Li s - 17 -3.956518 1 Li pz 98 3.861864 6 Li s - 103 -3.815752 6 Li px 15 -3.777524 1 Li px - 105 -3.778324 6 Li pz 99 -1.598982 6 Li px + 14 21.633659 1 Li s 73 -9.874901 5 Li s + 131 -9.549610 7 Li s 98 -3.843301 6 Li s + 15 3.809274 1 Li px 17 3.650749 1 Li pz + 76 -3.378004 5 Li pz 132 -3.283656 7 Li px + 33 1.882113 2 H s 53 1.824011 4 H s - Vector 32 Occ=0.000000D+00 E=-3.164093D-02 - MO Center= -1.2D+00, -1.1D+00, -1.1D+00, r^2= 8.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.935286D-02 + MO Center= -1.1D+00, -2.3D+00, -1.1D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.430980 6 Li s 131 -12.047154 7 Li s - 73 -10.355128 5 Li s 14 7.373666 1 Li s - 132 -4.199247 7 Li px 76 -4.037700 5 Li pz - 105 -2.287134 6 Li pz 103 -2.176558 6 Li px - 98 -2.153031 6 Li s 17 1.758971 1 Li pz + 16 2.827630 1 Li py 33 -2.068695 2 H s + 53 -2.011902 4 H s 75 -1.843522 5 Li py + 133 -1.847228 7 Li py 98 1.820985 6 Li s + 14 1.741449 1 Li s 127 1.655303 7 Li s + 69 1.635980 5 Li s 76 -1.256923 5 Li pz - Vector 33 Occ=0.000000D+00 E=-2.972384D-02 - MO Center= -1.1D+00, -2.4D+00, -1.0D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.595396D-02 + MO Center= -8.0D-01, -1.3D+00, 3.1D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.827112 1 Li s 102 -10.920907 6 Li s - 16 -2.531359 1 Li py 75 2.506277 5 Li py - 133 2.479703 7 Li py 98 -1.799342 6 Li s - 15 1.737338 1 Li px 105 1.609593 6 Li pz - 103 1.493766 6 Li px 10 1.361332 1 Li s + 131 -47.667010 7 Li s 73 45.652929 5 Li s + 17 20.746677 1 Li pz 15 -20.083997 1 Li px + 134 9.161208 7 Li pz 74 -8.501083 5 Li px + 132 -6.265803 7 Li px 76 5.948360 5 Li pz + 33 -2.924913 2 H s 14 2.426115 1 Li s - Vector 34 Occ=0.000000D+00 E=-2.702167D-02 - MO Center= 1.2D+00, -5.8D-01, 7.5D-01, r^2= 8.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.563001D-02 + MO Center= -1.0D+00, -6.7D-01, -1.6D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.235050 5 Li s 131 -27.294707 7 Li s - 17 13.935219 1 Li pz 15 -13.848673 1 Li px - 74 -6.842897 5 Li px 134 6.667020 7 Li pz - 76 3.376347 5 Li pz 132 -2.879668 7 Li px - 105 -2.596746 6 Li pz 103 2.581925 6 Li px + 102 21.909035 6 Li s 14 -17.301518 1 Li s + 73 -6.831427 5 Li s 98 5.583216 6 Li s + 17 -5.358840 1 Li pz 53 -3.473265 4 H s + 16 -3.312201 1 Li py 33 -3.091066 2 H s + 103 -2.798726 6 Li px 105 -2.704100 6 Li pz - Vector 35 Occ=0.000000D+00 E=-2.643544D-02 - MO Center= -1.9D+00, -2.1D+00, -1.9D+00, r^2= 7.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.497230D-02 + MO Center= 7.1D-01, -4.5D-02, 6.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -45.555734 7 Li s 73 44.822449 5 Li s - 17 16.916627 1 Li pz 15 -16.642324 1 Li px - 76 7.529607 5 Li pz 132 -7.503539 7 Li px - 134 5.551336 7 Li pz 74 -5.450228 5 Li px - 103 -5.138707 6 Li px 105 5.146686 6 Li pz + 14 44.066463 1 Li s 102 -33.772998 6 Li s + 73 -11.264410 5 Li s 103 7.015976 6 Li px + 15 6.917876 1 Li px 105 5.304044 6 Li pz + 74 2.967127 5 Li px 17 2.563290 1 Li pz + 53 -2.519174 4 H s 98 2.443860 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.561187D-02 - MO Center= 1.2D+00, -3.2D-01, 1.4D+00, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-2.481853D-02 + MO Center= -3.8D-01, -1.5D+00, -5.4D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.966831 1 Li s 102 -8.146425 6 Li s - 98 7.349110 6 Li s 131 -5.503322 7 Li s - 33 -4.511831 2 H s 53 -4.283515 4 H s - 10 -3.114706 1 Li s 73 -2.862197 5 Li s - 69 2.569293 5 Li s 103 2.536468 6 Li px + 131 -26.139491 7 Li s 73 24.991943 5 Li s + 17 8.580417 1 Li pz 15 -7.091420 1 Li px + 105 6.591699 6 Li pz 14 5.471898 1 Li s + 103 -4.899285 6 Li px 132 -4.761413 7 Li px + 76 4.722169 5 Li pz 102 -4.302615 6 Li s - Vector 37 Occ=0.000000D+00 E=-2.229709D-02 - MO Center= -3.1D-01, -1.7D+00, -2.9D-01, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.097620D-02 + MO Center= -5.3D-01, -1.2D+00, -4.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.690027 6 Li s 14 -15.474223 1 Li s - 131 -6.380365 7 Li s 15 -5.471294 1 Li px - 10 5.300478 1 Li s 105 -4.343265 6 Li pz - 103 -4.298813 6 Li px 17 -3.165410 1 Li pz - 98 -2.490048 6 Li s 16 -2.342724 1 Li py + 14 31.375707 1 Li s 131 -29.311626 7 Li s + 73 -24.667006 5 Li s 102 23.564139 6 Li s + 134 6.980438 7 Li pz 74 5.978886 5 Li px + 132 -5.190860 7 Li px 76 -5.023594 5 Li pz + 105 -4.319165 6 Li pz 103 -4.288960 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.186565D-02 - MO Center= -3.7D-01, -1.2D+00, -7.0D-01, r^2= 1.0D+02 + Vector 38 Occ=0.000000D+00 E=-1.973266D-02 + MO Center= 3.2D-01, -3.3D-01, 3.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.039350 1 Li s 73 -30.308513 5 Li s - 131 -23.624109 7 Li s 102 11.061017 6 Li s - 74 7.296574 5 Li px 134 6.031022 7 Li pz - 76 -5.179267 5 Li pz 132 -4.699371 7 Li px - 16 3.946500 1 Li py 98 -2.779620 6 Li s + 14 12.827844 1 Li s 131 -9.486942 7 Li s + 10 -6.594571 1 Li s 102 -5.738342 6 Li s + 17 5.442937 1 Li pz 98 4.844114 6 Li s + 73 2.566129 5 Li s 13 -2.239869 1 Li pz + 101 -2.242122 6 Li pz 99 -2.169383 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.079260D-02 - MO Center= -1.7D+00, -2.2D+00, -1.2D+00, r^2= 8.8D+01 + Vector 39 Occ=0.000000D+00 E=-1.927446D-02 + MO Center= -1.3D+00, -1.7D+00, -1.6D+00, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -64.250306 7 Li s 73 59.023449 5 Li s - 17 33.141461 1 Li pz 15 -32.350064 1 Li px - 134 12.339786 7 Li pz 74 -11.166879 5 Li px - 14 5.684165 1 Li s 132 -4.822710 7 Li px - 76 4.218074 5 Li pz 133 4.226113 7 Li py + 73 62.854402 5 Li s 131 -59.245006 7 Li s + 15 -32.497480 1 Li px 17 32.560176 1 Li pz + 74 -12.669237 5 Li px 134 11.985570 7 Li pz + 76 4.380564 5 Li pz 14 -4.080249 1 Li s + 132 -3.344544 7 Li px 133 2.876046 7 Li py - Vector 40 Occ=0.000000D+00 E=-1.220728D-02 - MO Center= -7.5D-01, -9.9D-01, -5.7D-01, r^2= 7.1D+01 + Vector 40 Occ=0.000000D+00 E=-1.122279D-02 + MO Center= -6.2D-01, -9.5D-01, -6.6D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.236103 7 Li s 69 5.978395 5 Li s - 13 4.675366 1 Li pz 11 -4.601700 1 Li px - 73 3.212127 5 Li s 130 2.909121 7 Li pz - 70 -2.820795 5 Li px 131 -2.345398 7 Li s - 15 -2.317139 1 Li px 17 2.307545 1 Li pz + 69 6.104134 5 Li s 127 -6.070486 7 Li s + 11 -4.608824 1 Li px 13 4.485902 1 Li pz + 131 -3.018543 7 Li s 130 2.945875 7 Li pz + 70 -2.910008 5 Li px 17 2.467497 1 Li pz + 72 2.160507 5 Li pz 128 -2.165351 7 Li px - Vector 41 Occ=0.000000D+00 E=-7.118834D-03 - MO Center= -7.6D-01, -1.4D+00, -8.0D-01, r^2= 5.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.147592D-03 + MO Center= -6.4D-01, -3.6D-01, -6.8D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.595533 1 Li s 131 -15.575977 7 Li s - 73 -14.743111 5 Li s 98 5.265606 6 Li s - 10 -4.254973 1 Li s 132 -3.109769 7 Li px - 76 -3.086249 5 Li pz 134 2.932495 7 Li pz - 17 2.843254 1 Li pz 74 2.751042 5 Li px + 14 23.879930 1 Li s 73 -14.638611 5 Li s + 131 -14.204666 7 Li s 102 5.280507 6 Li s + 10 -4.493150 1 Li s 98 3.785254 6 Li s + 76 -2.922251 5 Li pz 132 -2.903035 7 Li px + 15 2.650324 1 Li px 134 2.508160 7 Li pz - Vector 42 Occ=0.000000D+00 E=-1.047064D-03 - MO Center= -2.5D-01, -1.5D+00, -4.0D-01, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.768618D-03 + MO Center= -3.0D-01, -1.9D+00, -1.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.164145 6 Li s 14 2.002738 1 Li s - 16 -0.927404 1 Li py 150 0.841087 8 H s - 71 0.739617 5 Li py 100 0.733082 6 Li py - 15 0.689873 1 Li px 129 0.679536 7 Li py - 33 0.668250 2 H s 12 0.659405 1 Li py + 102 5.532492 6 Li s 14 -4.053492 1 Li s + 73 -1.030878 5 Li s 16 1.018141 1 Li py + 103 -0.988082 6 Li px 105 -0.961529 6 Li pz + 150 -0.891343 8 H s 100 -0.840619 6 Li py + 17 -0.788573 1 Li pz 129 -0.753844 7 Li py - Vector 43 Occ=0.000000D+00 E= 8.906854D-03 - MO Center= -7.3D-01, -8.3D-01, -1.4D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 6.125603D-03 + MO Center= 1.0D+00, 4.2D-01, 1.1D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.501616 1 Li s 102 -4.227204 6 Li s - 10 3.613460 1 Li s 73 -2.739606 5 Li s - 131 -2.448762 7 Li s 98 2.070545 6 Li s - 53 -1.893973 4 H s 33 -1.621407 2 H s - 128 -1.552141 7 Li px 72 -1.512464 5 Li pz + 102 -24.453859 6 Li s 14 24.239445 1 Li s + 103 4.353244 6 Li px 105 4.328197 6 Li pz + 127 3.256353 7 Li s 69 2.919324 5 Li s + 98 2.762855 6 Li s 33 -2.742757 2 H s + 53 -2.484404 4 H s 17 2.451979 1 Li pz - Vector 44 Occ=0.000000D+00 E= 1.113415D-02 - MO Center= -1.3D+00, -3.0D+00, -8.4D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.021022D-02 + MO Center= -1.2D+00, -9.5D-01, -9.4D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.877985 5 Li s 15 7.521130 1 Li px - 17 -7.405056 1 Li pz 131 7.165741 7 Li s - 105 2.920461 6 Li pz 69 -2.841574 5 Li s - 127 2.664314 7 Li s 103 -2.395953 6 Li px - 74 2.149222 5 Li px 14 1.996379 1 Li s + 102 11.267516 6 Li s 14 -8.827709 1 Li s + 10 3.083894 1 Li s 17 -2.887704 1 Li pz + 98 2.752486 6 Li s 15 -2.491954 1 Li px + 72 -2.230253 5 Li pz 128 -2.195540 7 Li px + 103 -2.089886 6 Li px 69 -1.846519 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.314329D-02 - MO Center= -9.8D-01, -4.2D-01, -9.8D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.201827D-02 + MO Center= -1.2D+00, -2.8D+00, -1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.920797 7 Li s 73 -4.125656 5 Li s - 14 -2.011320 1 Li s 71 1.294524 5 Li py - 129 -1.288155 7 Li py 102 1.271795 6 Li s - 105 -1.271949 6 Li pz 134 -0.967477 7 Li pz - 132 0.931202 7 Li px 76 -0.833232 5 Li pz + 131 7.943534 7 Li s 17 -7.814379 1 Li pz + 15 7.516749 1 Li px 73 -7.488917 5 Li s + 127 2.922439 7 Li s 103 -2.843222 6 Li px + 69 -2.821205 5 Li s 105 2.649256 6 Li pz + 134 -2.172801 7 Li pz 74 2.038077 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.453002D-02 - MO Center= 5.5D-01, 9.0D-01, 6.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.312205D-02 + MO Center= -6.9D-01, -2.6D-01, -8.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.728388 1 Li s 102 -24.043264 6 Li s - 103 4.537984 6 Li px 105 4.550125 6 Li pz - 127 3.911408 7 Li s 17 3.729579 1 Li pz - 131 -3.606981 7 Li s 69 3.486944 5 Li s - 98 -3.334890 6 Li s 15 3.232313 1 Li px + 73 5.584064 5 Li s 131 -5.118799 7 Li s + 71 -1.389098 5 Li py 129 1.357286 7 Li py + 76 1.094947 5 Li pz 103 -1.061635 6 Li px + 132 -1.038607 7 Li px 15 -1.032553 1 Li px + 17 0.994413 1 Li pz 105 0.993281 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.880566D-02 - MO Center= 7.2D-01, -2.0D-01, 3.1D-01, r^2= 5.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.846044D-02 + MO Center= 4.7D-01, -1.1D+00, 5.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.553350 1 Li s 73 -26.281000 5 Li s - 102 19.777498 6 Li s 131 -18.782235 7 Li s - 76 -5.688195 5 Li pz 132 -4.676426 7 Li px - 74 3.657421 5 Li px 10 -3.164844 1 Li s - 105 -2.900280 6 Li pz 15 2.598245 1 Li px + 14 33.417270 1 Li s 131 -23.364338 7 Li s + 73 -20.787738 5 Li s 102 11.119235 6 Li s + 132 -5.287404 7 Li px 76 -5.007225 5 Li pz + 134 3.392291 7 Li pz 74 2.888765 5 Li px + 98 -2.757924 6 Li s 17 2.679841 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.177679D-02 - MO Center= -6.7D-01, -2.4D+00, -4.5D-01, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.200350D-02 + MO Center= -6.0D-01, -1.2D+00, -7.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 41.024275 7 Li s 73 -36.534317 5 Li s - 17 -17.947332 1 Li pz 15 17.785655 1 Li px - 127 -8.627151 7 Li s 69 8.394216 5 Li s - 134 -6.897862 7 Li pz 74 6.258385 5 Li px - 33 5.619687 2 H s 53 -5.417792 4 H s + 102 39.272936 6 Li s 14 -34.479352 1 Li s + 98 -8.775526 6 Li s 17 -6.826480 1 Li pz + 105 -6.581280 6 Li pz 103 -6.465187 6 Li px + 10 5.726798 1 Li s 73 -5.466465 5 Li s + 15 -4.406694 1 Li px 69 2.476403 5 Li s - Vector 49 Occ=0.000000D+00 E= 2.287469D-02 - MO Center= -6.3D-01, -1.3D+00, -4.5D-01, r^2= 4.4D+01 + Vector 49 Occ=0.000000D+00 E= 2.308898D-02 + MO Center= -7.0D-01, -2.3D+00, -8.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.512494 6 Li s 14 -35.799098 1 Li s - 98 -8.494335 6 Li s 103 -7.043105 6 Li px - 105 -6.646963 6 Li pz 17 -5.783435 1 Li pz - 10 5.421075 1 Li s 15 -5.331804 1 Li px - 73 -3.698197 5 Li s 131 -3.275690 7 Li s + 73 43.080462 5 Li s 131 -42.158246 7 Li s + 15 -19.797708 1 Li px 17 19.396468 1 Li pz + 127 8.825114 7 Li s 69 -8.640581 5 Li s + 74 -7.579916 5 Li px 134 7.494833 7 Li pz + 11 5.200159 1 Li px 13 -5.096265 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.784179D-02 - MO Center= -1.1D-01, -1.3D+00, 9.2D-02, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.697205D-02 + MO Center= -1.2D-02, -1.6D+00, -3.1D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.284370 6 Li s 131 -9.139192 7 Li s - 73 -3.788531 5 Li s 103 -2.137183 6 Li px - 15 -1.932130 1 Li px 132 -1.740393 7 Li px - 100 1.564715 6 Li py 69 -1.521830 5 Li s - 105 -1.504967 6 Li pz 129 -1.450749 7 Li py + 102 9.776708 6 Li s 131 -5.223140 7 Li s + 14 -2.596894 1 Li s 15 -1.971458 1 Li px + 73 -1.943968 5 Li s 100 1.762866 6 Li py + 103 -1.682203 6 Li px 105 -1.490653 6 Li pz + 133 1.406264 7 Li py 129 -1.396786 7 Li py - Vector 51 Occ=0.000000D+00 E= 2.978055D-02 - MO Center= -4.4D-01, -1.2D+00, -1.1D-01, r^2= 3.8D+01 + Vector 51 Occ=0.000000D+00 E= 3.043944D-02 + MO Center= -2.4D-01, -1.2D+00, -2.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.950125 5 Li s 131 -7.489950 7 Li s - 105 3.280392 6 Li pz 103 -2.741867 6 Li px - 76 2.465865 5 Li pz 132 -2.404775 7 Li px - 127 2.294923 7 Li s 99 2.108021 6 Li px - 69 -2.028940 5 Li s 101 -1.977966 6 Li pz + 73 6.561760 5 Li s 131 -6.227431 7 Li s + 105 3.142378 6 Li pz 103 -3.103503 6 Li px + 76 2.386764 5 Li pz 132 -2.365806 7 Li px + 127 2.147636 7 Li s 69 -2.078024 5 Li s + 99 2.082655 6 Li px 101 -2.085131 6 Li pz - Vector 52 Occ=0.000000D+00 E= 3.696921D-02 - MO Center= -5.7D-01, -1.8D+00, -4.5D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 3.809941D-02 + MO Center= -8.7D-01, -2.4D+00, -7.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.982835 5 Li s 131 -31.691447 7 Li s - 17 15.069124 1 Li pz 15 -14.637220 1 Li px - 33 7.777516 2 H s 53 -7.252585 4 H s - 74 -5.400821 5 Li px 134 5.336246 7 Li pz - 76 3.476846 5 Li pz 132 -3.239004 7 Li px + 14 20.214571 1 Li s 131 -9.417300 7 Li s + 73 -6.389364 5 Li s 102 -4.195073 6 Li s + 33 3.267837 2 H s 98 -2.590764 6 Li s + 134 2.214641 7 Li pz 10 -2.188912 1 Li s + 53 2.171858 4 H s 12 1.965888 1 Li py - Vector 53 Occ=0.000000D+00 E= 3.801141D-02 - MO Center= -5.6D-01, -2.4D+00, -5.4D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 3.977976D-02 + MO Center= -4.3D-01, -1.8D+00, -5.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.714800 1 Li s 131 -7.918076 7 Li s - 73 -7.279732 5 Li s 102 -3.369026 6 Li s - 98 -2.902216 6 Li s 53 2.846735 4 H s - 33 2.572741 2 H s 12 2.049445 1 Li py - 10 -2.023625 1 Li s 134 1.791429 7 Li pz + 73 29.028706 5 Li s 131 -28.144921 7 Li s + 17 13.483864 1 Li pz 15 -13.397220 1 Li px + 33 8.514260 2 H s 53 -7.788649 4 H s + 74 -5.068420 5 Li px 134 4.933262 7 Li pz + 76 2.842185 5 Li pz 132 -2.604025 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.736746D-02 - MO Center= -1.7D+00, -1.0D+00, -1.6D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.737819D-02 + MO Center= -1.5D+00, -6.8D-01, -1.6D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.265125 1 Li s 131 -15.178703 7 Li s - 73 -13.346492 5 Li s 10 -6.005583 1 Li s - 134 3.672562 7 Li pz 74 3.336112 5 Li px - 127 3.351548 7 Li s 69 3.271946 5 Li s - 98 -2.740883 6 Li s 102 2.738924 6 Li s + 14 24.069994 1 Li s 73 -14.490240 5 Li s + 131 -13.670665 7 Li s 10 -5.613360 1 Li s + 102 4.637674 6 Li s 74 3.465799 5 Li px + 98 -3.436876 6 Li s 134 3.348598 7 Li pz + 69 2.992446 5 Li s 127 2.989081 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.371784D-02 - MO Center= 1.3D-01, -1.6D+00, -1.1D-01, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.417284D-02 + MO Center= 1.1D-02, -1.6D+00, 2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.882522 6 Li s 53 9.214317 4 H s - 33 8.004027 2 H s 14 -7.610619 1 Li s - 10 7.272103 1 Li s 69 -4.182696 5 Li s - 131 3.657927 7 Li s 127 -3.544335 7 Li s - 73 2.891872 5 Li s 101 2.609800 6 Li pz + 98 9.512188 6 Li s 14 8.835747 1 Li s + 33 -8.825041 2 H s 53 -8.844170 4 H s + 10 -7.667191 1 Li s 69 4.407412 5 Li s + 127 4.416877 7 Li s 131 -3.704914 7 Li s + 73 -3.684201 5 Li s 99 -2.590516 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.323322D-02 - MO Center= -1.2D-01, -9.5D-01, -1.6D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.389885D-02 + MO Center= -7.4D-03, -1.0D+00, -9.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.334418 2 H s 53 -5.971011 4 H s - 127 -4.068492 7 Li s 69 3.994061 5 Li s - 15 -1.995648 1 Li px 17 1.973889 1 Li pz - 73 1.927064 5 Li s 131 -1.882162 7 Li s - 72 1.774469 5 Li pz 128 -1.760022 7 Li px + 53 7.028704 4 H s 33 -6.302605 2 H s + 69 -4.517754 5 Li s 127 4.252482 7 Li s + 17 -1.900606 1 Li pz 72 -1.867553 5 Li pz + 15 1.837323 1 Li px 73 -1.782866 5 Li s + 128 1.722966 7 Li px 131 1.570262 7 Li s - Vector 57 Occ=0.000000D+00 E= 6.985973D-02 - MO Center= -8.7D-02, 2.9D-01, -1.6D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 7.106402D-02 + MO Center= -6.7D-01, -1.4D+00, -6.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.706405 4 H s 33 5.220987 2 H s - 10 -4.525030 1 Li s 14 3.290097 1 Li s - 73 -2.737405 5 Li s 43 -1.899987 3 H s - 150 1.802982 8 H s 131 -1.639836 7 Li s - 102 1.630872 6 Li s 42 1.516484 3 H s + 33 9.392044 2 H s 53 8.804417 4 H s + 10 -4.823371 1 Li s 102 3.421643 6 Li s + 127 -2.795622 7 Li s 98 -2.602861 6 Li s + 69 -2.414341 5 Li s 131 -2.416657 7 Li s + 73 -2.399142 5 Li s 14 2.195070 1 Li s - Vector 58 Occ=0.000000D+00 E= 7.405488D-02 - MO Center= -2.7D-01, 1.4D-01, -2.5D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 8.039026D-02 + MO Center= 1.8D-01, 1.4D+00, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.470024 4 H s 33 8.161313 2 H s - 102 8.056738 6 Li s 73 -4.050830 5 Li s - 131 -3.506844 7 Li s 127 -3.359580 7 Li s - 69 -3.328603 5 Li s 98 -3.007472 6 Li s - 10 -2.522744 1 Li s 150 -2.487534 8 H s + 102 12.013043 6 Li s 14 -4.881127 1 Li s + 53 3.608991 4 H s 33 3.466419 2 H s + 131 -3.326189 7 Li s 73 -3.130054 5 Li s + 150 -3.054814 8 H s 43 2.619855 3 H s + 103 -2.173172 6 Li px 105 -2.139935 6 Li pz - Vector 59 Occ=0.000000D+00 E= 8.617907D-02 - MO Center= -7.5D-01, -1.5D+00, -6.4D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.608209D-02 + MO Center= -6.7D-01, -1.4D+00, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.280017 7 Li s 73 -7.506478 5 Li s - 127 -5.305588 7 Li s 69 5.251970 5 Li s - 13 4.388822 1 Li pz 11 -4.209234 1 Li px - 17 -3.778011 1 Li pz 15 3.682349 1 Li px - 130 2.202843 7 Li pz 70 -2.109355 5 Li px + 73 8.068326 5 Li s 131 -8.032977 7 Li s + 69 -5.271880 5 Li s 127 5.263799 7 Li s + 13 -4.351714 1 Li pz 11 4.247341 1 Li px + 17 3.816704 1 Li pz 15 -3.780692 1 Li px + 130 -2.250409 7 Li pz 70 2.230174 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.564504D-02 - MO Center= 2.3D-01, 9.6D-01, 1.8D-01, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 9.484280D-02 + MO Center= 2.8D-01, -2.0D-02, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.549247 6 Li s 98 3.185840 6 Li s - 150 -2.988679 8 H s 43 2.727492 3 H s - 10 -2.479248 1 Li s 14 -2.258984 1 Li s - 149 1.712402 8 H s 42 -1.600564 3 H s - 53 -1.434832 4 H s 73 -1.343605 5 Li s + 102 6.493432 6 Li s 14 -5.589178 1 Li s + 53 -4.990964 4 H s 33 4.276243 2 H s + 69 3.684060 5 Li s 127 -2.930084 7 Li s + 73 -2.536802 5 Li s 43 2.406328 3 H s + 150 -2.401539 8 H s 98 1.953600 6 Li s - Vector 61 Occ=0.000000D+00 E= 9.692099D-02 - MO Center= -2.9D-01, -1.3D+00, -3.6D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 9.501190D-02 + MO Center= -3.1D-01, 2.6D-01, 3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.471237 4 H s 33 5.432345 2 H s - 127 -4.020012 7 Li s 69 3.794352 5 Li s - 73 -2.320081 5 Li s 131 2.133039 7 Li s - 13 1.656435 1 Li pz 11 -1.545121 1 Li px - 128 -1.220611 7 Li px 72 1.088996 5 Li pz + 102 7.201933 6 Li s 14 -6.092645 1 Li s + 33 -4.772625 2 H s 53 3.469457 4 H s + 127 3.316568 7 Li s 43 2.659406 3 H s + 150 -2.651622 8 H s 98 2.384175 6 Li s + 69 -2.365941 5 Li s 131 -2.281487 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.099134D-01 - MO Center= -6.2D-01, -1.5D+00, -8.0D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.095036D-01 + MO Center= -7.3D-01, -1.4D+00, -6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.615984 7 Li s 69 -5.523145 5 Li s - 53 5.492059 4 H s 33 -4.987937 2 H s - 13 -3.254649 1 Li pz 11 3.104952 1 Li px - 131 -2.162971 7 Li s 73 1.949691 5 Li s - 128 1.333467 7 Li px 130 -1.333469 7 Li pz + 127 -5.617359 7 Li s 69 5.577133 5 Li s + 33 5.463461 2 H s 53 -5.198247 4 H s + 13 3.210864 1 Li pz 11 -3.136796 1 Li px + 131 2.048222 7 Li s 73 -2.030406 5 Li s + 130 1.418250 7 Li pz 70 -1.370409 5 Li px - Vector 63 Occ=0.000000D+00 E= 1.273862D-01 - MO Center= -3.5D-03, -1.3D+00, 3.2D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.262732D-01 + MO Center= 1.7D-01, -1.4D+00, -7.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.822427 1 Li s 33 -3.261608 2 H s - 53 -3.187890 4 H s 94 1.642310 6 Li s - 14 -1.482363 1 Li s 95 -1.276681 6 Li px - 97 -1.212680 6 Li pz 11 1.070308 1 Li px - 124 0.978250 7 Li px 68 0.955486 5 Li pz + 10 4.052407 1 Li s 53 -3.869828 4 H s + 33 -3.416111 2 H s 14 -1.829206 1 Li s + 94 1.739683 6 Li s 11 1.435924 1 Li px + 97 -1.427426 6 Li pz 73 1.365482 5 Li s + 95 -1.318975 6 Li px 68 1.123532 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.333651D-01 - MO Center= 2.5D-01, -1.3D+00, -1.1D+00, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 1.332837D-01 + MO Center= -8.0D-01, -1.3D+00, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.860820 2 H s 53 -3.465729 4 H s - 13 -2.411167 1 Li pz 11 2.057279 1 Li px - 69 -1.880497 5 Li s 127 1.603098 7 Li s - 123 -0.934380 7 Li s 70 0.919188 5 Li px - 130 -0.861049 7 Li pz 65 0.831889 5 Li s + 33 4.646497 2 H s 53 -4.254379 4 H s + 13 -2.384548 1 Li pz 11 2.194728 1 Li px + 127 1.813512 7 Li s 69 -1.667407 5 Li s + 123 -1.032667 7 Li s 95 1.015808 6 Li px + 130 -1.006008 7 Li pz 65 0.912801 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.363517D-01 - MO Center= -1.4D+00, -1.4D+00, 2.4D-02, r^2= 1.5D+01 + Vector 65 Occ=0.000000D+00 E= 1.363837D-01 + MO Center= -3.8D-01, -1.3D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.526048 4 H s 33 1.889615 2 H s - 10 -1.467192 1 Li s 127 -1.340396 7 Li s - 11 -1.226762 1 Li px 102 1.042432 6 Li s - 73 -0.864839 5 Li s 145 -0.817562 7 Li dyz - 98 -0.772400 6 Li s 14 0.760216 1 Li s + 33 2.937598 2 H s 53 2.557296 4 H s + 10 -1.455202 1 Li s 69 -1.118778 5 Li s + 13 -0.976217 1 Li pz 98 -0.784413 6 Li s + 14 0.596623 1 Li s 85 -0.586687 5 Li dxz + 94 -0.586399 6 Li s 86 0.563417 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.462720D-01 - MO Center= -8.5D-01, -1.3D+00, -6.9D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.451897D-01 + MO Center= -6.7D-01, -1.2D+00, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.270006 6 Li s 53 -2.950597 4 H s - 33 -2.919396 2 H s 98 2.164634 6 Li s - 73 -1.412397 5 Li s 131 -1.379885 7 Li s - 94 0.800195 6 Li s 145 -0.799572 7 Li dyz - 84 -0.784631 5 Li dxy 127 0.635379 7 Li s + 33 3.043763 2 H s 53 2.794139 4 H s + 98 -1.920579 6 Li s 102 -1.905789 6 Li s + 84 1.044133 5 Li dxy 145 1.023295 7 Li dyz + 94 -0.885842 6 Li s 73 0.727249 5 Li s + 131 0.724700 7 Li s 127 -0.683239 7 Li s - Vector 67 Occ=0.000000D+00 E= 1.684638D-01 - MO Center= -4.3D-01, -1.2D+00, -4.4D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.679451D-01 + MO Center= -3.4D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.483371 6 Li s 14 -2.323537 1 Li s - 98 -1.553468 6 Li s 10 1.188309 1 Li s - 53 0.967457 4 H s 131 -0.966524 7 Li s - 73 -0.956241 5 Li s 87 -0.918709 5 Li dyz - 33 0.896335 2 H s 142 -0.890905 7 Li dxy + 102 3.281972 6 Li s 14 -1.697722 1 Li s + 98 -1.706003 6 Li s 10 1.437715 1 Li s + 87 -0.976643 5 Li dyz 33 0.955201 2 H s + 142 -0.891240 7 Li dxy 53 0.867734 4 H s + 145 0.718249 7 Li dyz 73 -0.684416 5 Li s - Vector 68 Occ=0.000000D+00 E= 1.815817D-01 - MO Center= 1.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.820011D-01 + MO Center= 2.0D-01, -1.4D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.049054 4 H s 113 -0.991143 6 Li dxy - 116 0.991244 6 Li dyz 33 -0.939594 2 H s - 142 -0.807049 7 Li dxy 32 -0.798985 2 H s - 52 0.801743 4 H s 87 0.766066 5 Li dyz - 68 -0.393346 5 Li pz 95 -0.389668 6 Li px + 113 1.091570 6 Li dxy 33 1.073973 2 H s + 116 -1.067391 6 Li dyz 53 -0.983919 4 H s + 142 0.965441 7 Li dxy 87 -0.860193 5 Li dyz + 32 0.803303 2 H s 52 -0.728763 4 H s + 95 0.398937 6 Li px 124 -0.390733 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.012188D-01 - MO Center= -2.0D-01, -1.2D+00, -2.6D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.009587D-01 + MO Center= -2.0D-01, -1.3D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.498655 6 Li s 69 -2.065685 5 Li s - 127 -2.006251 7 Li s 10 1.458721 1 Li s - 85 1.149710 5 Li dxz 143 1.114482 7 Li dxz - 101 -1.072700 6 Li pz 99 -1.047744 6 Li px - 114 0.880420 6 Li dxz 70 0.869743 5 Li px + 98 3.422741 6 Li s 127 -1.900220 7 Li s + 69 -1.836277 5 Li s 33 -1.387565 2 H s + 10 1.333004 1 Li s 53 -1.336341 4 H s + 99 -1.229714 6 Li px 101 -1.200820 6 Li pz + 85 1.107712 5 Li dxz 143 1.108552 7 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.155866D-01 - MO Center= -2.8D-01, -1.6D+00, -3.8D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.164862D-01 + MO Center= -3.3D-01, -1.6D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.005522 4 H s 33 10.400423 2 H s - 98 -8.279028 6 Li s 14 -4.380642 1 Li s - 94 -3.279119 6 Li s 69 -2.896678 5 Li s - 127 -2.734430 7 Li s 102 2.707706 6 Li s - 6 -2.533677 1 Li s 65 -2.253568 5 Li s + 33 12.114837 2 H s 53 10.774311 4 H s + 98 -9.183449 6 Li s 102 3.804676 6 Li s + 94 -3.743211 6 Li s 14 -3.431977 1 Li s + 127 -3.356332 7 Li s 69 -2.947684 5 Li s + 6 -2.603512 1 Li s 123 -2.566838 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.254043D-01 - MO Center= 4.3D-01, -1.1D+00, 4.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.230173D-01 + MO Center= 4.6D-01, -1.3D+00, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.320641 6 Li s 14 -4.540809 1 Li s - 53 -3.806280 4 H s 33 -3.235374 2 H s - 131 2.561082 7 Li s 73 2.304204 5 Li s - 52 -1.465182 4 H s 101 -1.432886 6 Li pz - 99 -1.404487 6 Li px 94 1.233826 6 Li s + 98 -4.833398 6 Li s 14 4.581070 1 Li s + 131 -2.558437 7 Li s 73 -2.539626 5 Li s + 33 2.412391 2 H s 32 1.590609 2 H s + 53 1.567697 4 H s 69 1.404662 5 Li s + 115 1.261124 6 Li dyy 94 -1.212271 6 Li s - Vector 72 Occ=0.000000D+00 E= 2.340528D-01 - MO Center= -4.7D-01, -1.4D+00, -3.3D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.345265D-01 + MO Center= -3.3D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.438751 7 Li s 73 5.121453 5 Li s - 17 3.775152 1 Li pz 15 -3.674198 1 Li px - 127 -1.869676 7 Li s 69 1.778950 5 Li s - 134 1.161457 7 Li pz 74 -1.122636 5 Li px - 99 -1.101203 6 Li px 101 0.979375 6 Li pz + 73 5.175567 5 Li s 131 -4.974771 7 Li s + 17 3.730095 1 Li pz 15 -3.685962 1 Li px + 69 2.036688 5 Li s 127 -2.044591 7 Li s + 74 -1.195756 5 Li px 134 1.188732 7 Li pz + 101 1.073374 6 Li pz 99 -1.060877 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.415695D-01 - MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.419657D-01 + MO Center= -7.0D-01, -1.4D+00, -5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.519158 2 H s 53 -6.477103 4 H s - 69 3.115424 5 Li s 127 -3.039943 7 Li s - 73 -2.937695 5 Li s 131 2.911257 7 Li s - 52 -2.532257 4 H s 32 2.397429 2 H s - 95 1.771730 6 Li px 97 -1.760406 6 Li pz + 53 7.279625 4 H s 33 -6.374842 2 H s + 131 -3.659768 7 Li s 73 3.381692 5 Li s + 69 -3.213853 5 Li s 127 3.163762 7 Li s + 32 -2.526898 2 H s 52 2.482958 4 H s + 97 1.939442 6 Li pz 68 -1.776884 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.535993D-01 - MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 9.1D+00 + Vector 74 Occ=0.000000D+00 E= 2.537882D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.073338 6 Li s 14 -2.206491 1 Li s - 116 -1.124875 6 Li dyz 113 -1.106891 6 Li dxy - 25 -1.081669 1 Li dxy 28 -1.059589 1 Li dyz - 27 -0.923630 1 Li dyy 26 0.701338 1 Li dxz - 115 -0.673909 6 Li dyy 32 -0.656357 2 H s + 102 2.967258 6 Li s 14 -1.960539 1 Li s + 25 -1.520757 1 Li dxy 28 -1.492191 1 Li dyz + 113 -1.392813 6 Li dxy 116 -1.366470 6 Li dyz + 52 -0.739801 4 H s 8 -0.721637 1 Li py + 32 -0.688186 2 H s 96 0.632559 6 Li py - Vector 75 Occ=0.000000D+00 E= 2.649325D-01 - MO Center= -9.7D-01, -1.7D+00, -9.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.646527D-01 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.331414 4 H s 33 3.279782 2 H s - 32 2.912925 2 H s 52 -2.788059 4 H s - 95 1.536641 6 Li px 97 -1.393476 6 Li pz - 24 1.347225 1 Li dxx 29 -1.327163 1 Li dzz - 68 1.313585 5 Li pz 124 -1.304706 7 Li px + 33 4.104949 2 H s 53 -4.041369 4 H s + 32 3.233386 2 H s 52 -3.152785 4 H s + 97 -1.753217 6 Li pz 95 1.657903 6 Li px + 124 -1.571877 7 Li px 68 1.542483 5 Li pz + 123 -1.359316 7 Li s 65 1.280627 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.787192D-01 - MO Center= -9.1D-02, -1.3D+00, -3.4D-01, r^2= 1.9D+01 + Vector 76 Occ=0.000000D+00 E= 2.755553D-01 + MO Center= -6.0D-02, -1.3D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.787074 4 H s 52 5.139390 4 H s - 33 4.935598 2 H s 94 -4.807554 6 Li s - 32 4.521443 2 H s 10 -3.455773 1 Li s - 68 -3.334164 5 Li pz 65 -3.264454 5 Li s - 102 3.161523 6 Li s 97 2.956824 6 Li pz + 33 -5.351534 2 H s 14 5.302821 1 Li s + 94 5.278132 6 Li s 32 -5.113143 2 H s + 53 -4.345430 4 H s 52 -4.270372 4 H s + 102 -4.096732 6 Li s 95 -3.651363 6 Li px + 124 3.244132 7 Li px 97 -3.221465 6 Li pz - Vector 77 Occ=0.000000D+00 E= 2.935653D-01 - MO Center= -6.8D-01, -1.7D+00, -5.7D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.918113D-01 + MO Center= -6.4D-01, -1.6D+00, -7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.834928 2 H s 53 -7.606440 4 H s - 32 5.376277 2 H s 52 -4.937745 4 H s - 95 3.623171 6 Li px 127 -3.396704 7 Li s - 69 3.271772 5 Li s 124 -3.192762 7 Li px - 68 2.972460 5 Li pz 123 -2.768244 7 Li s + 53 -8.074407 4 H s 33 7.975192 2 H s + 52 -5.288082 4 H s 32 5.023682 2 H s + 97 -3.793267 6 Li pz 69 3.589096 5 Li s + 127 -3.341646 7 Li s 68 3.222107 5 Li pz + 124 -2.939987 7 Li px 65 2.853727 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.017129D-01 - MO Center= -1.1D-01, -1.1D+00, -7.4D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.989516D-01 + MO Center= -2.0D-01, -1.3D+00, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.008903 1 Li s 102 -10.029655 6 Li s - 10 -5.252285 1 Li s 6 -4.274408 1 Li s - 9 -3.687066 1 Li pz 7 -3.551857 1 Li px - 73 -3.542011 5 Li s 94 3.487719 6 Li s - 97 -3.472823 6 Li pz 131 -3.130457 7 Li s + 14 16.379139 1 Li s 102 -10.856747 6 Li s + 10 -5.594847 1 Li s 6 -4.542702 1 Li s + 7 -3.978799 1 Li px 53 3.855928 4 H s + 9 -3.755509 1 Li pz 95 -3.363437 6 Li px + 114 2.966562 6 Li dxz 94 2.903014 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.121116D-01 - MO Center= -6.3D-01, -1.3D+00, -7.0D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.128628D-01 + MO Center= -6.3D-01, -1.2D+00, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.671674 5 Li s 131 -6.389131 7 Li s - 69 -4.101577 5 Li s 127 3.937821 7 Li s - 53 3.628829 4 H s 33 -3.332551 2 H s - 65 -2.577102 5 Li s 17 2.478703 1 Li pz - 15 -2.399620 1 Li px 123 2.378957 7 Li s + 131 -7.171465 7 Li s 73 6.976700 5 Li s + 69 -4.352931 5 Li s 127 4.227554 7 Li s + 53 4.007336 4 H s 33 -3.755731 2 H s + 65 -2.747351 5 Li s 17 2.658528 1 Li pz + 123 2.645662 7 Li s 15 -2.564061 1 Li px - Vector 80 Occ=0.000000D+00 E= 3.314480D-01 - MO Center= -5.6D-01, -5.1D-01, -3.1D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.304429D-01 + MO Center= -4.0D-01, -2.7D-01, -4.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.273067 1 Li s 131 -6.412347 7 Li s - 73 -5.692371 5 Li s 10 -2.735870 1 Li s - 123 2.677029 7 Li s 65 2.350959 5 Li s - 127 1.967050 7 Li s 26 1.805580 1 Li dxz - 69 1.630143 5 Li s 124 1.503517 7 Li px + 14 10.279821 1 Li s 73 -6.476831 5 Li s + 131 -6.355675 7 Li s 10 -2.780821 1 Li s + 65 2.566948 5 Li s 123 2.445689 7 Li s + 102 2.044863 6 Li s 69 1.898732 5 Li s + 26 1.793475 1 Li dxz 127 1.747736 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.549311D-01 - MO Center= -3.5D-01, 3.4D-01, -2.1D-01, r^2= 2.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.498464D-01 + MO Center= 4.8D-02, 1.4D+00, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.055334 6 Li s 14 -5.064061 1 Li s - 33 4.260351 2 H s 53 3.967942 4 H s - 98 -3.511942 6 Li s 131 -2.762731 7 Li s - 103 -1.811822 6 Li px 6 1.741452 1 Li s - 73 -1.736370 5 Li s 105 -1.700601 6 Li pz + 102 9.025173 6 Li s 33 3.784609 2 H s + 131 -3.776690 7 Li s 53 3.728610 4 H s + 98 -3.557291 6 Li s 73 -3.227557 5 Li s + 94 -1.693683 6 Li s 95 1.616818 6 Li px + 97 1.592903 6 Li pz 103 -1.591791 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.603562D-01 - MO Center= -2.8D-01, -1.1D+00, -3.9D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.625662D-01 + MO Center= -4.0D-01, -1.2D+00, -4.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.024290 7 Li s 73 -10.964916 5 Li s - 53 6.471846 4 H s 33 -5.309711 2 H s - 17 -5.020857 1 Li pz 15 4.965726 1 Li px - 52 2.830787 4 H s 32 -2.762265 2 H s - 95 -2.207442 6 Li px 88 -2.178271 5 Li dzz + 73 12.686323 5 Li s 131 -9.681661 7 Li s + 33 7.375534 2 H s 53 -5.058474 4 H s + 15 -4.759224 1 Li px 17 4.667945 1 Li pz + 32 2.908473 2 H s 52 -2.683925 4 H s + 14 -2.352427 1 Li s 95 2.242010 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.636119D-01 - MO Center= 2.6D-01, 2.5D-01, 1.7D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.631378D-01 + MO Center= 6.0D-02, -9.9D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.736369 5 Li s 102 -7.636763 6 Li s - 14 -4.277639 1 Li s 131 3.577963 7 Li s - 33 2.663714 2 H s 10 2.505403 1 Li s - 6 1.821241 1 Li s 94 1.775890 6 Li s - 127 -1.617825 7 Li s 69 -1.598871 5 Li s + 131 8.197589 7 Li s 14 -5.946156 1 Li s + 53 5.264122 4 H s 10 2.639476 1 Li s + 102 -2.343081 6 Li s 6 2.159720 1 Li s + 69 -2.044631 5 Li s 17 -2.015662 1 Li pz + 127 -1.926806 7 Li s 123 -1.691755 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.655286D-01 - MO Center= -1.4D-02, 8.6D-02, -4.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.651673D-01 + MO Center= -5.4D-01, -3.7D-01, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.022488 6 Li s 14 -4.452286 1 Li s - 53 2.999269 4 H s 33 2.760933 2 H s - 98 -2.338246 6 Li s 73 -2.266493 5 Li s - 131 -1.872236 7 Li s 103 -1.585062 6 Li px - 105 -1.583822 6 Li pz 67 0.905439 5 Li py + 102 5.291420 6 Li s 14 -3.964801 1 Li s + 53 2.515636 4 H s 33 2.202112 2 H s + 98 -1.280140 6 Li s 105 -0.991249 6 Li pz + 103 -0.985103 6 Li px 125 0.942188 7 Li py + 67 0.871367 5 Li py 117 -0.761367 6 Li dzz - Vector 85 Occ=0.000000D+00 E= 3.713944D-01 - MO Center= -2.8D-01, -1.4D+00, -1.2D+00, r^2= 1.6D+01 + Vector 85 Occ=0.000000D+00 E= 3.713096D-01 + MO Center= -7.2D-01, -1.3D+00, -7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.092748 1 Li s 102 -1.429167 6 Li s - 131 -1.365685 7 Li s 94 -1.242869 6 Li s - 10 1.036989 1 Li s 98 -1.025383 6 Li s - 125 -1.002002 7 Li py 67 0.936158 5 Li py - 66 -0.878565 5 Li px 127 -0.822465 7 Li s + 73 1.456446 5 Li s 67 1.209280 5 Li py + 125 -1.195492 7 Li py 131 -0.998164 7 Li s + 63 -0.885336 5 Li py 121 0.869931 7 Li py + 71 -0.802360 5 Li py 129 0.784657 7 Li py + 14 -0.620044 1 Li s 15 -0.590687 1 Li px - Vector 86 Occ=0.000000D+00 E= 3.716907D-01 - MO Center= -1.4D+00, -1.3D+00, 1.4D-02, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.724983D-01 + MO Center= -4.0D-01, -1.1D+00, -7.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.624746 1 Li s 94 -2.144578 6 Li s - 73 -2.040324 5 Li s 98 -1.913901 6 Li s - 10 1.582587 1 Li s 131 -1.326079 7 Li s - 33 1.304854 2 H s 53 1.226466 4 H s - 102 -1.121126 6 Li s 126 -1.080767 7 Li pz + 14 4.857335 1 Li s 98 -2.547956 6 Li s + 94 -2.507239 6 Li s 73 -2.294058 5 Li s + 53 2.216320 4 H s 10 1.833831 1 Li s + 131 -1.820306 7 Li s 33 1.759954 2 H s + 52 1.092384 4 H s 66 -1.046257 5 Li px - Vector 87 Occ=0.000000D+00 E= 3.855975D-01 - MO Center= -1.7D-01, -1.4D+00, -1.0D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.869318D-01 + MO Center= -5.3D-02, -1.4D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.109415 6 Li s 33 -2.882996 2 H s - 131 -2.484261 7 Li s 73 -2.123121 5 Li s - 94 -1.910674 6 Li s 53 -1.815556 4 H s - 115 1.500633 6 Li dyy 112 1.492312 6 Li dxx - 117 1.230751 6 Li dzz 69 1.100903 5 Li s + 102 4.010589 6 Li s 33 -2.637793 2 H s + 73 -2.345353 5 Li s 94 -2.100358 6 Li s + 131 -2.035590 7 Li s 53 -1.608321 4 H s + 115 1.609917 6 Li dyy 112 1.580692 6 Li dxx + 117 1.336921 6 Li dzz 13 1.203511 1 Li pz - Vector 88 Occ=0.000000D+00 E= 3.879973D-01 - MO Center= -3.8D-01, -1.1D+00, 4.2D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.896901D-01 + MO Center= -3.7D-01, -1.3D+00, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.161437 4 H s 33 -1.981298 2 H s - 11 -1.049254 1 Li px 102 -0.945465 6 Li s - 117 -0.877656 6 Li dzz 13 0.692892 1 Li pz - 126 -0.674470 7 Li pz 88 -0.671008 5 Li dzz - 31 -0.660776 2 H s 51 0.650438 4 H s + 33 2.914475 2 H s 53 -2.719132 4 H s + 11 1.052184 1 Li px 126 0.827820 7 Li pz + 102 0.815569 6 Li s 117 0.808877 6 Li dzz + 141 -0.797473 7 Li dxx 99 0.735828 6 Li px + 31 0.711342 2 H s 13 -0.707043 1 Li pz - Vector 89 Occ=0.000000D+00 E= 3.939067D-01 - MO Center= 5.9D-01, -9.5D-01, 6.0D-01, r^2= 8.5D+00 + Vector 89 Occ=0.000000D+00 E= 3.933122D-01 + MO Center= 6.7D-01, -1.0D+00, 6.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.639881 6 Li s 53 1.394572 4 H s - 33 1.298234 2 H s 96 -1.200432 6 Li py - 131 -1.136622 7 Li s 73 -1.103708 5 Li s - 92 1.106745 6 Li py 100 1.104116 6 Li py - 98 -1.031655 6 Li s 97 0.835392 6 Li pz + 96 -1.457534 6 Li py 53 1.330791 4 H s + 92 1.120364 6 Li py 100 1.064096 6 Li py + 33 0.787402 2 H s 8 0.632788 1 Li py + 98 -0.605122 6 Li s 123 0.577295 7 Li s + 104 -0.563705 6 Li py 65 0.547391 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.114911D-01 - MO Center= -9.5D-01, -1.6D+00, -9.3D-01, r^2= 7.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.107157D-01 + MO Center= -9.6D-01, -1.3D+00, -9.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.665972 1 Li py 53 1.346160 4 H s - 33 1.322982 2 H s 12 -1.168416 1 Li py - 4 -1.109094 1 Li py 98 -0.942696 6 Li s - 16 0.756656 1 Li py 94 -0.628046 6 Li s - 32 0.613442 2 H s 52 0.595396 4 H s + 8 1.650823 1 Li py 12 -1.228841 1 Li py + 33 1.230893 2 H s 4 -1.176686 1 Li py + 53 1.126513 4 H s 98 -0.810521 6 Li s + 16 0.782805 1 Li py 94 -0.686450 6 Li s + 32 0.669487 2 H s 52 0.581275 4 H s - Vector 91 Occ=0.000000D+00 E= 4.153529D-01 - MO Center= -2.7D-02, -1.5D+00, -1.2D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.163444D-01 + MO Center= -1.4D-01, -1.5D+00, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.294082 4 H s 33 3.384425 2 H s - 97 2.982404 6 Li pz 26 2.533760 1 Li dxz - 7 2.392307 1 Li px 95 2.361786 6 Li px - 117 -2.247306 6 Li dzz 9 2.187405 1 Li pz - 114 -2.107674 6 Li dxz 112 -2.035078 6 Li dxx + 33 4.724425 2 H s 53 3.813282 4 H s + 95 3.203870 6 Li px 97 2.490391 6 Li pz + 26 2.358477 1 Li dxz 112 -2.342815 6 Li dxx + 98 -2.297606 6 Li s 114 -2.281429 6 Li dxz + 9 2.204403 1 Li pz 7 2.117301 1 Li px - Vector 92 Occ=0.000000D+00 E= 4.196802D-01 - MO Center= -4.3D-01, -1.3D+00, -1.6D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.201210D-01 + MO Center= -1.7D-01, -1.3D+00, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.077084 2 H s 95 3.004080 6 Li px - 32 2.936925 2 H s 53 -2.871456 4 H s - 73 -2.511289 5 Li s 131 2.458922 7 Li s - 52 -2.307824 4 H s 97 -2.279114 6 Li pz - 126 1.671674 7 Li pz 112 -1.404947 6 Li dxx + 53 4.530934 4 H s 33 -3.450413 2 H s + 97 3.232297 6 Li pz 52 2.948757 4 H s + 32 -2.541217 2 H s 131 -2.466858 7 Li s + 95 -2.397517 6 Li px 73 2.360417 5 Li s + 69 -1.690661 5 Li s 66 1.632329 5 Li px - Vector 93 Occ=0.000000D+00 E= 4.474622D-01 - MO Center= -7.1D-01, -1.3D+00, -7.2D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.472292D-01 + MO Center= -7.4D-01, -1.3D+00, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.444824 4 H s 33 5.756120 2 H s - 26 -4.851722 1 Li dxz 98 -4.279730 6 Li s - 68 -3.455867 5 Li pz 124 -3.317587 7 Li px - 52 3.083471 4 H s 88 -2.904166 5 Li dzz - 141 -2.802403 7 Li dxx 32 2.685854 2 H s + 53 6.104549 4 H s 33 5.945508 2 H s + 26 -5.185091 1 Li dxz 98 -4.434313 6 Li s + 68 -3.284943 5 Li pz 124 -3.156799 7 Li px + 52 2.834948 4 H s 88 -2.739494 5 Li dzz + 32 2.709784 2 H s 141 -2.642595 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.584793D-01 - MO Center= 8.1D-01, 4.2D+00, 8.3D-01, r^2= 2.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.629275D-01 + MO Center= 6.8D-01, 4.2D+00, 7.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.061359 7 Li s 73 1.978383 5 Li s - 15 -0.607722 1 Li px 17 0.595801 1 Li pz - 47 -0.407167 3 H px 49 0.404564 3 H pz - 154 -0.405725 8 H px 156 0.402919 8 H pz - 32 0.388262 2 H s 132 -0.374104 7 Li px + 131 -2.214238 7 Li s 73 2.156009 5 Li s + 52 -0.734719 4 H s 32 0.720936 2 H s + 9 -0.629452 1 Li pz 17 0.623089 1 Li pz + 15 -0.610364 1 Li px 7 0.597299 1 Li px + 13 0.525933 1 Li pz 11 -0.514841 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.718923D-01 - MO Center= -8.8D-01, -1.6D+00, -9.1D-01, r^2= 8.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.722804D-01 + MO Center= -8.8D-01, -1.3D+00, -8.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.239706 7 Li s 73 -5.106333 5 Li s - 32 4.977828 2 H s 52 -4.590155 4 H s - 7 4.083923 1 Li px 9 -3.934287 1 Li pz - 127 -3.472601 7 Li s 69 3.296921 5 Li s - 33 2.991037 2 H s 17 -2.944973 1 Li pz + 73 5.581787 5 Li s 131 -5.493423 7 Li s + 52 4.909089 4 H s 32 -4.855998 2 H s + 9 4.181507 1 Li pz 7 -3.923588 1 Li px + 69 -3.681875 5 Li s 127 3.694583 7 Li s + 33 -3.597690 2 H s 53 3.415375 4 H s - Vector 96 Occ=0.000000D+00 E= 4.865369D-01 - MO Center= -6.5D-01, -1.2D+00, -6.2D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.873690D-01 + MO Center= -5.0D-01, -8.5D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.834337 1 Li dzz 24 3.753253 1 Li dxx - 9 3.042173 1 Li pz 32 -2.777049 2 H s - 7 2.665831 1 Li px 102 2.401509 6 Li s - 6 -2.328314 1 Li s 97 2.337884 6 Li pz - 52 -2.260086 4 H s 27 2.102944 1 Li dyy + 98 3.869132 6 Li s 24 3.508549 1 Li dxx + 29 3.522389 1 Li dzz 53 -3.314276 4 H s + 33 -3.214556 2 H s 7 2.983815 1 Li px + 9 2.925570 1 Li pz 52 -2.778964 4 H s + 32 -2.637444 2 H s 94 2.338451 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.021042D-01 - MO Center= 7.4D-01, 3.4D+00, 7.5D-01, r^2= 8.5D+00 + Vector 97 Occ=0.000000D+00 E= 4.958670D-01 + MO Center= 5.5D-01, 3.3D+00, 5.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.852980 6 Li s 53 -5.751326 4 H s - 33 -5.163926 2 H s 52 -2.409020 4 H s - 102 -2.409268 6 Li s 32 -2.150006 2 H s - 14 1.545544 1 Li s 68 1.464109 5 Li pz - 99 -1.453264 6 Li px 101 -1.435033 6 Li pz + 98 3.615396 6 Li s 33 -3.024332 2 H s + 53 -2.942016 4 H s 102 -2.477357 6 Li s + 24 -1.736099 1 Li dxx 29 -1.734301 1 Li dzz + 95 -1.425814 6 Li px 97 -1.392328 6 Li pz + 6 1.302883 1 Li s 7 -1.246884 1 Li px + + Vector 98 Occ=0.000000D+00 E= 5.176199D-01 + MO Center= -2.0D-01, -1.3D+00, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.695914 5 Li s 73 2.618802 5 Li s + 131 -2.599494 7 Li s 123 -2.347409 7 Li s + 88 -2.313073 5 Li dzz 9 -2.299195 1 Li pz + 124 2.284043 7 Li px 141 2.290673 7 Li dxx + 7 2.229171 1 Li px 68 -2.187161 5 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.216495D-01 + MO Center= 1.5D-01, -1.0D+00, 2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.508131 2 H s 53 5.477023 4 H s + 52 5.035033 4 H s 32 4.952164 2 H s + 98 -3.566298 6 Li s 112 -3.443773 6 Li dxx + 117 -3.339625 6 Li dzz 95 3.194806 6 Li px + 97 3.035988 6 Li pz 6 2.373385 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.358444D-01 + MO Center= 6.6D-01, 3.9D+00, 6.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.710092 6 Li s 14 -5.172334 1 Li s + 149 3.707630 8 H s 42 -3.595733 3 H s + 150 -3.131568 8 H s 43 2.959524 3 H s + 53 2.380045 4 H s 33 2.362770 2 H s + 52 1.917487 4 H s 32 1.880666 2 H s + + Vector 101 Occ=0.000000D+00 E= 5.980450D-01 + MO Center= 9.2D-02, -1.6D+00, 4.4D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.907154 2 H s 52 -7.844205 4 H s + 97 -3.037161 6 Li pz 95 2.969582 6 Li px + 123 -2.770888 7 Li s 65 2.664659 5 Li s + 68 2.431724 5 Li pz 124 -2.391906 7 Li px + 33 1.602042 2 H s 117 1.572475 6 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.165042D-01 + MO Center= -8.0D-03, -1.6D+00, 3.7D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.881631 2 H s 52 6.644277 4 H s + 94 -5.039348 6 Li s 6 -3.233818 1 Li s + 124 -2.675346 7 Li px 68 -2.660236 5 Li pz + 95 2.284471 6 Li px 97 2.261307 6 Li pz + 123 -2.167421 7 Li s 24 2.128417 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 6.720594D-01 + MO Center= 2.1D-02, -1.3D+00, 3.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.490629 2 H s 52 -2.353897 4 H s + 73 1.936379 5 Li s 131 -1.901882 7 Li s + 123 -1.021202 7 Li s 65 0.949270 5 Li s + 17 0.936372 1 Li pz 15 -0.910237 1 Li px + 127 0.871589 7 Li s 69 -0.837966 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.051997D-01 + MO Center= 4.5D-02, -1.2D+00, 2.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.592172 2 H s 52 2.521768 4 H s + 94 -2.310449 6 Li s 14 -1.515037 1 Li s + 68 -1.131930 5 Li pz 124 -1.115423 7 Li px + 97 1.053155 6 Li pz 123 -1.050554 7 Li s + 95 1.044308 6 Li px 65 -0.982986 5 Li s + + Vector 105 Occ=0.000000D+00 E= 7.555176D-01 + MO Center= -3.8D-01, -1.5D+00, -3.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.080036 2 H s 52 -2.809767 4 H s + 9 -1.880361 1 Li pz 7 1.831272 1 Li px + 24 1.446172 1 Li dxx 29 -1.376344 1 Li dzz + 95 1.018944 6 Li px 33 0.981276 2 H s + 97 -0.939118 6 Li pz 39 -0.887603 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.055279D-01 + MO Center= 2.4D-01, -1.3D+00, 7.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.000704 6 Li pz 112 -1.003130 6 Li dxx + 117 1.003748 6 Li dzz 65 -0.985455 5 Li s + 32 0.973668 2 H s 95 0.966014 6 Li px + 123 0.896373 7 Li s 52 -0.869263 4 H s + 33 0.834624 2 H s 59 -0.819272 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.109911D-01 + MO Center= -2.1D-01, -1.3D+00, -2.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.361316 4 H s 32 2.235656 2 H s + 33 -1.912330 2 H s 6 -1.841474 1 Li s + 53 -1.791591 4 H s 102 -1.725562 6 Li s + 98 1.709905 6 Li s 7 -1.279674 1 Li px + 9 -1.168177 1 Li pz 14 1.017161 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.287514D-01 + MO Center= 7.3D-01, 4.3D+00, 7.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.778656 6 Li s 98 -1.050951 6 Li s + 131 -0.872243 7 Li s 73 -0.847530 5 Li s + 148 -0.749490 8 H s 41 -0.735415 3 H s + 47 0.657631 3 H px 49 0.654503 3 H pz + 42 0.649756 3 H s 154 -0.645697 8 H px + + Vector 109 Occ=0.000000D+00 E= 8.509389D-01 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.849722 3 H pz 47 0.845274 3 H px + 154 -0.844565 8 H px 156 0.848552 8 H pz + 73 -0.218415 5 Li s 131 0.211660 7 Li s + 69 -0.119874 5 Li s 17 -0.115387 1 Li pz + 15 0.113424 1 Li px 127 0.113452 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.524989D-01 + MO Center= 7.3D-01, 4.4D+00, 7.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.192862 3 H py 155 -1.198365 8 H py + 98 -0.624840 6 Li s 14 -0.499673 1 Li s + 53 0.424721 4 H s 10 0.420800 1 Li s + 33 0.420552 2 H s 73 0.310205 5 Li s + 131 0.297061 7 Li s 94 -0.228535 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.763060D-01 + MO Center= -1.9D-01, -1.3D+00, -6.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.939649 7 Li s 65 1.785090 5 Li s + 127 1.118421 7 Li s 53 -1.110432 4 H s + 33 -1.089713 2 H s 94 -1.091732 6 Li s + 69 1.032164 5 Li s 115 0.980696 6 Li dyy + 98 -0.892841 6 Li s 144 -0.746999 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.070877D+00 + MO Center= -6.2D-01, -1.2D+00, -6.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.022900 5 Li dxy 139 -0.985980 7 Li dyz + 81 0.765402 5 Li dyz 136 -0.762666 7 Li dxy + 33 0.627430 2 H s 53 -0.617322 4 H s + 52 -0.612389 4 H s 32 0.601331 2 H s + 84 -0.463462 5 Li dxy 145 0.447278 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.077252D+00 + MO Center= -7.2D-01, -1.2D+00, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.178155 7 Li dyz 78 1.164007 5 Li dxy + 33 -0.888705 2 H s 53 -0.890441 4 H s + 14 -0.844286 1 Li s 98 0.741949 6 Li s + 136 0.717921 7 Li dxy 81 0.696467 5 Li dyz + 6 0.598340 1 Li s 32 -0.567930 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.080136D+00 + MO Center= -6.2D-01, -1.2D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808679 1 Li s 80 -0.680806 5 Li dyy + 138 -0.655960 7 Li dyy 77 0.607546 5 Li dxx + 140 0.575376 7 Li dzz 79 0.533644 5 Li dxz + 137 0.528612 7 Li dxz 53 0.444190 4 H s + 14 -0.426891 1 Li s 131 0.392236 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.083548D+00 + MO Center= -7.9D-01, -1.2D+00, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.387435 5 Li s 131 -1.342523 7 Li s + 137 0.790016 7 Li dxz 79 -0.773379 5 Li dxz + 33 -0.680943 2 H s 17 0.606795 1 Li pz + 15 -0.595150 1 Li px 138 -0.596520 7 Li dyy + 69 0.577229 5 Li s 139 0.576275 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.101702D+00 + MO Center= 5.4D-01, -1.2D+00, -1.6D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.143224 4 H s 81 -1.138072 5 Li dyz + 78 0.889090 5 Li dxy 52 0.746493 4 H s + 33 -0.696624 2 H s 87 0.602393 5 Li dyz + 97 0.530789 6 Li pz 69 -0.522127 5 Li s + 136 0.522676 7 Li dxy 84 -0.518438 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.104378D+00 + MO Center= -1.7D+00, -1.2D+00, 5.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.606019 2 H s 136 -1.286346 7 Li dxy + 98 -1.057628 6 Li s 32 0.980363 2 H s + 139 0.917030 7 Li dyz 53 0.782595 4 H s + 81 -0.722229 5 Li dyz 142 0.716193 7 Li dxy + 14 -0.644061 1 Li s 95 0.585183 6 Li px + + Vector 118 Occ=0.000000D+00 E= 1.115872D+00 + MO Center= -6.7D-01, -1.2D+00, -6.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.955494 1 Li s 14 -3.731033 1 Li s + 10 2.309306 1 Li s 131 1.467247 7 Li s + 73 1.400434 5 Li s 123 -1.355795 7 Li s + 27 -1.311503 1 Li dyy 65 -1.224933 5 Li s + 79 -1.097806 5 Li dxz 137 -1.079266 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.125425D+00 + MO Center= 8.5D-01, -1.3D+00, -2.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.555399 6 Li s 53 3.431774 4 H s + 65 -3.051035 5 Li s 98 -2.313500 6 Li s + 102 1.828424 6 Li s 52 1.745091 4 H s + 33 1.481898 2 H s 123 -1.423625 7 Li s + 115 1.343420 6 Li dyy 97 1.134054 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.127740D+00 + MO Center= -5.9D-01, -1.3D+00, 4.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.854575 2 H s 123 -3.788808 7 Li s + 53 -2.612614 4 H s 65 2.558303 5 Li s + 32 2.427867 2 H s 127 -1.826184 7 Li s + 52 -1.810723 4 H s 69 1.636735 5 Li s + 95 1.428305 6 Li px 146 1.094511 7 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.142340D+00 + MO Center= 8.1D-01, -1.4D+00, 7.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.339625 6 Li dxy 110 1.332402 6 Li dyz + 102 0.985514 6 Li s 113 -0.840400 6 Li dxy + 116 -0.834429 6 Li dyz 14 -0.551176 1 Li s + 94 -0.526464 6 Li s 32 0.447623 2 H s + 52 0.434119 4 H s 81 0.378804 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.153566D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352384 1 Li dxy 22 1.353502 1 Li dyz + 25 -0.784731 1 Li dxy 28 -0.770473 1 Li dyz + 53 -0.675993 4 H s 52 -0.588894 4 H s + 33 -0.578691 2 H s 32 -0.521226 2 H s + 14 -0.464972 1 Li s 65 0.386154 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.156917D+00 + MO Center= 7.3D-01, -1.4D+00, 7.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.335004 2 H s 107 1.305917 6 Li dxy + 110 -1.281364 6 Li dyz 53 -1.197289 4 H s + 32 1.006472 2 H s 127 -0.945999 7 Li s + 52 -0.921537 4 H s 69 0.910627 5 Li s + 123 -0.848850 7 Li s 73 -0.842736 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.157978D+00 + MO Center= -6.9D-01, -1.2D+00, -7.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.796912 5 Li s 131 -1.693424 7 Li s + 69 -1.100604 5 Li s 127 1.068829 7 Li s + 7 1.062425 1 Li px 9 -1.061699 1 Li pz + 85 0.974614 5 Li dxz 123 0.920661 7 Li s + 143 -0.920662 7 Li dxz 65 -0.892208 5 Li s + + Vector 125 Occ=0.000000D+00 E= 1.172856D+00 + MO Center= 6.7D-02, -1.5D+00, 5.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.653911 1 Li s 94 2.445264 6 Li s + 108 1.489939 6 Li dxz 112 -1.080811 6 Li dxx + 117 -1.068867 6 Li dzz 114 -0.983048 6 Li dxz + 14 -0.947151 1 Li s 10 -0.917647 1 Li s + 21 -0.910353 1 Li dyy 115 -0.757721 6 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.184605D+00 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.503075 6 Li s 6 -4.577982 1 Li s + 14 2.546380 1 Li s 102 -1.716961 6 Li s + 27 1.664680 1 Li dyy 115 -1.663370 6 Li dyy + 10 -1.593423 1 Li s 114 1.359258 6 Li dxz + 98 1.241082 6 Li s 108 -1.212878 6 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.196624D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.402331 1 Li dyz 19 1.376779 1 Li dxy + 28 1.004652 1 Li dyz 25 -0.989017 1 Li dxy + 131 0.955314 7 Li s 65 0.919405 5 Li s + 73 -0.922599 5 Li s 123 -0.916191 7 Li s + 33 0.589380 2 H s 53 -0.523470 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.249368D+00 + MO Center= -8.9D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.522176 5 Li s 131 -1.383116 7 Li s + 52 0.986124 4 H s 33 0.925024 2 H s + 23 0.904211 1 Li dzz 18 -0.897468 1 Li dxx + 15 -0.884113 1 Li px 17 0.887887 1 Li pz + 32 -0.822380 2 H s 53 -0.756754 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.297346D+00 + MO Center= -7.9D-01, -1.5D+00, -7.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.714548 5 Li s 123 5.633916 7 Li s + 14 4.144597 1 Li s 94 -3.209569 6 Li s + 131 -1.909855 7 Li s 73 -1.847015 5 Li s + 26 1.726026 1 Li dxz 86 -1.581692 5 Li dyy + 144 -1.544017 7 Li dyy 83 -1.469844 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.341674D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.531665 3 H s 148 -6.529836 8 H s + 47 2.860580 3 H px 49 2.849802 3 H pz + 154 2.862353 8 H px 156 2.851593 8 H pz + 102 -1.348460 6 Li s 14 1.171032 1 Li s + 149 -1.053019 8 H s 42 1.046658 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.385266D+00 + MO Center= -2.4D-01, -1.4D+00, -5.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.985187 5 Li s 123 5.081258 7 Li s + 83 -2.359879 5 Li dxx 86 -2.214187 5 Li dyy + 88 -2.160825 5 Li dzz 6 2.122579 1 Li s + 98 -2.078736 6 Li s 146 -2.023166 7 Li dzz + 144 -1.899270 7 Li dyy 141 -1.831962 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.421735D+00 + MO Center= -4.9D-01, -1.3D+00, -6.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.919059 7 Li s 65 -11.426267 5 Li s + 141 -4.679455 7 Li dxx 146 -4.612313 7 Li dzz + 144 -4.372156 7 Li dyy 88 4.151314 5 Li dzz + 83 4.066410 5 Li dxx 86 3.849443 5 Li dyy + 135 -2.481292 7 Li dxx 119 -2.334754 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.465166D+00 + MO Center= -4.1D-01, -1.2D+00, -7.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.699453 5 Li s 123 12.312831 7 Li s + 88 -5.339946 5 Li dzz 6 4.948533 1 Li s + 141 -4.831490 7 Li dxx 83 -4.652737 5 Li dxx + 86 -4.587344 5 Li dyy 146 -4.190718 7 Li dzz + 144 -4.144512 7 Li dyy 53 3.533640 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.501781D+00 + MO Center= -3.2D-01, -1.3D+00, -6.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.670152 7 Li s 65 10.125121 5 Li s + 141 3.885003 7 Li dxx 88 -3.664767 5 Li dzz + 146 3.530251 7 Li dzz 144 3.389063 7 Li dyy + 83 -3.336426 5 Li dxx 86 -3.213176 5 Li dyy + 138 1.993013 7 Li dyy 140 1.912142 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.525375D+00 + MO Center= 3.5D-01, -1.4D+00, 3.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.702636 6 Li s 6 11.669185 1 Li s + 112 -6.764429 6 Li dxx 117 -6.761111 6 Li dzz + 115 -6.179367 6 Li dyy 29 -4.152085 1 Li dzz + 24 -4.116905 1 Li dxx 27 -3.839749 1 Li dyy + 109 -3.492436 6 Li dyy 65 -3.349794 5 Li s + + Vector 136 Occ=0.000000D+00 E= 1.579489D+00 + MO Center= -4.5D-01, -1.5D+00, -4.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.183370 1 Li s 94 -11.595720 6 Li s + 24 -7.277089 1 Li dxx 29 -7.290802 1 Li dzz + 27 -6.208254 1 Li dyy 112 4.852085 6 Li dxx + 117 4.863246 6 Li dzz 115 4.034836 6 Li dyy + 21 -3.660019 1 Li dyy 2 -3.457834 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.243073D+00 + MO Center= 7.5D-01, 4.4D+00, 7.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.856526 6 Li s 41 -1.448571 3 H s + 148 -1.396520 8 H s 40 1.128583 3 H s + 147 1.115548 8 H s 42 1.027274 3 H s + 149 1.015807 8 H s 131 -0.925689 7 Li s + 73 -0.898139 5 Li s 98 -0.868479 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.367978D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.717762 8 H s 41 3.696357 3 H s + 102 2.986018 6 Li s 14 -2.019941 1 Li s + 149 2.009564 8 H s 42 -1.982055 3 H s + 150 -1.445177 8 H s 43 1.392094 3 H s + 147 1.105805 8 H s 40 -1.090259 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.408835D+00 + MO Center= 2.1D-01, -1.4D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.868901 4 H s 32 4.241998 2 H s + 51 -2.324881 4 H s 31 -2.015234 2 H s + 68 -1.480254 5 Li pz 124 -1.289696 7 Li px + 50 1.268905 4 H s 97 1.251497 6 Li pz + 117 -1.154839 6 Li dzz 30 1.094486 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.427372D+00 + MO Center= -1.1D-01, -1.4D+00, 2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.924054 2 H s 52 -4.178489 4 H s + 31 -2.299865 2 H s 51 1.967246 4 H s + 95 1.531366 6 Li px 97 -1.366072 6 Li pz + 124 -1.346071 7 Li px 30 1.265335 2 H s + 68 1.126068 5 Li pz 50 -1.087895 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.234916D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.742760 6 Li s 41 -0.556021 3 H s + 148 -0.548014 8 H s 44 -0.522075 3 H px + 151 0.522985 8 H px 46 -0.520112 3 H pz + 153 0.521017 8 H pz 47 0.387815 3 H px + 154 -0.389723 8 H px 49 0.386356 3 H pz + + Vector 142 Occ=0.000000D+00 E= 3.541775D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.983030 7 Li s 73 0.967841 5 Li s + 44 0.589839 3 H px 46 -0.592319 3 H pz + 151 0.588020 8 H px 153 -0.590432 8 H pz + 17 0.361647 1 Li pz 15 -0.355133 1 Li px + 47 -0.283805 3 H px 49 0.285027 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.561152D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.233494 6 Li s 33 -0.920468 2 H s + 53 -0.905673 4 H s 45 -0.837696 3 H py + 152 -0.833619 8 H py 48 0.412067 3 H py + 155 0.408999 8 H py 99 -0.314080 6 Li px + 101 -0.312991 6 Li pz 94 0.302845 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.699935D+00 + MO Center= 3.5D-02, -1.4D+00, 3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881680 2 H py 55 -0.876234 4 H py + 38 -0.557842 2 H py 58 0.552322 4 H py + 32 -0.420389 2 H s 52 0.412418 4 H s + 73 -0.331920 5 Li s 131 0.324071 7 Li s + 53 0.273228 4 H s 33 -0.266363 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.725347D+00 + MO Center= 4.8D-02, -1.4D+00, 2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883683 2 H py 55 0.887660 4 H py + 38 -0.576115 2 H py 58 -0.576660 4 H py + 32 -0.548561 2 H s 52 -0.528264 4 H s + 33 -0.464232 2 H s 53 -0.449919 4 H s + 14 0.404681 1 Li s 68 0.274185 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.815051D+00 + MO Center= 2.7D-01, -1.4D+00, -2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.462656 1 Li s 54 -0.949870 4 H px + 36 -0.711864 2 H pz 57 0.709014 4 H px + 7 0.652753 1 Li px 52 -0.621966 4 H s + 10 -0.580573 1 Li s 39 0.532405 2 H pz + 9 0.471214 1 Li pz 102 0.442447 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.824970D+00 + MO Center= -2.4D-01, -1.4D+00, 2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.996777 2 H pz 32 0.789513 2 H s + 54 -0.780331 4 H px 39 -0.750229 2 H pz + 9 -0.706973 1 Li pz 52 -0.687717 4 H s + 131 0.687433 7 Li s 73 -0.654408 5 Li s + 57 0.585036 4 H px 7 0.546613 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.846235D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644542 8 H pz 44 0.640279 3 H px + 46 -0.643031 3 H pz 151 -0.641724 8 H px + 156 -0.467810 8 H pz 47 -0.465334 3 H px + 49 0.467322 3 H pz 154 0.465754 8 H px + 73 0.094526 5 Li s 131 -0.090435 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847245D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.905560 3 H py 152 -0.909039 8 H py + 48 -0.659280 3 H py 155 0.660832 8 H py + 10 -0.162675 1 Li s 98 0.159455 6 Li s + 14 0.144199 1 Li s 73 -0.123584 5 Li s + 131 -0.122606 7 Li s 102 0.102838 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.991166D+00 + MO Center= 6.8D-01, -1.4D+00, -6.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.568620 5 Li s 56 -1.132798 4 H pz + 59 1.028247 4 H pz 94 -0.881993 6 Li s + 123 -0.723111 7 Li s 34 0.604273 2 H px + 37 -0.554781 2 H px 86 -0.461913 5 Li dyy + 83 -0.382890 5 Li dxx 112 0.364190 6 Li dxx + + Vector 151 Occ=0.000000D+00 E= 4.000471D+00 + MO Center= -5.7D-01, -1.4D+00, 7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.638516 6 Li s 123 -1.596206 7 Li s + 34 1.073385 2 H px 37 -0.984651 2 H px + 65 -0.829614 5 Li s 115 -0.743972 6 Li dyy + 117 -0.627165 6 Li dzz 6 0.531229 1 Li s + 112 -0.513346 6 Li dxx 109 -0.496839 6 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.301012D+00 + MO Center= -3.7D-01, -1.3D+00, -2.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.047908 7 Li s 65 2.915419 5 Li s + 94 2.929848 6 Li s 6 -1.400200 1 Li s + 118 -0.944772 7 Li s 60 -0.897408 5 Li s + 89 -0.835090 6 Li s 33 -0.784989 2 H s + 53 -0.758971 4 H s 144 -0.743332 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319619D+00 + MO Center= -6.2D-01, -1.2D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.254064 5 Li s 123 -3.156937 7 Li s + 60 -1.153970 5 Li s 118 1.125624 7 Li s + 73 0.949110 5 Li s 131 -0.942529 7 Li s + 61 0.929803 5 Li s 119 -0.909317 7 Li s + 86 -0.820017 5 Li dyy 83 -0.813790 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.357173D+00 + MO Center= -8.1D-01, -1.5D+00, -8.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.499187 1 Li s 1 -1.322784 1 Li s + 65 1.313192 5 Li s 123 1.278960 7 Li s + 2 1.092741 1 Li s 102 -0.944327 6 Li s + 27 -0.887372 1 Li dyy 24 -0.813893 1 Li dxx + 29 -0.812510 1 Li dzz 18 -0.803440 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.418585D+00 + MO Center= 2.7D-01, -1.4D+00, 2.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.829943 6 Li s 6 2.365956 1 Li s + 89 -1.266490 6 Li s 90 1.130555 6 Li s + 1 -0.771604 1 Li s 106 -0.757634 6 Li dxx + 111 -0.753184 6 Li dzz 115 -0.679715 6 Li dyy + 102 0.674986 6 Li s 112 -0.651544 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.042511D+00 + MO Center= 7.4D-01, 4.4D+00, 7.6D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.643081 3 H s 148 -1.642516 8 H s + 47 0.941689 3 H px 49 0.938152 3 H pz + 154 0.941322 8 H px 156 0.937762 8 H pz + 102 -0.928743 6 Li s 44 -0.827460 3 H px + 46 -0.824354 3 H pz 151 -0.826993 8 H px alpha - beta orbital overlaps @@ -204091,98 +316216,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.738 0.870 0.715 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.747 0.888 0.718 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.897 0.745 0.878 0.970 0.793 0.780 0.886 0.698 0.748 0.687 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.918 0.754 0.879 0.974 0.961 0.933 0.885 0.713 0.479 0.749 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 20 22 26 28 26 28 30 29 - overlap 0.590 0.727 0.559 0.727 0.582 0.760 0.709 0.549 0.870 0.783 + beta 20 25 19 22 26 28 24 27 30 31 + overlap 0.787 0.717 0.574 0.730 0.784 0.857 0.901 0.521 0.815 0.515 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 31 33 35 34 38 39 36 37 40 - overlap 0.574 0.635 0.602 0.727 0.744 0.613 0.631 0.873 0.686 0.974 + beta 29 32 33 33 34 37 36 35 38 40 + overlap 0.702 0.735 0.653 0.639 0.738 0.541 0.666 0.714 0.889 0.975 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 46 44 47 49 51 50 - overlap 0.916 0.879 0.822 0.578 0.691 0.694 0.657 0.815 0.668 0.901 + beta 41 42 43 44 46 45 47 48 50 51 + overlap 0.925 0.825 0.758 0.761 0.614 0.700 0.800 0.788 0.855 0.708 alpha 51 52 53 54 55 56 57 58 59 60 - beta 48 53 52 54 56 55 57 58 59 61 - overlap 0.745 0.954 0.925 0.937 0.950 0.954 0.850 0.847 0.690 0.947 + beta 49 52 54 53 56 55 57 59 58 60 + overlap 0.785 0.940 0.924 0.947 0.945 0.958 0.740 0.720 0.954 0.711 alpha 61 62 63 64 65 66 67 68 69 70 - beta 60 62 63 64 65 66 67 68 69 70 - overlap 0.970 0.959 0.948 0.948 0.927 0.968 0.991 0.994 0.963 0.951 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.713 0.962 0.950 0.961 0.942 0.967 0.990 0.994 0.955 0.936 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.977 0.934 0.954 0.875 0.889 0.942 0.882 0.957 0.871 0.882 + overlap 0.975 0.925 0.936 0.956 0.979 0.968 0.907 0.978 0.898 0.868 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 86 82 87 87 88 89 85 91 - overlap 0.755 0.643 0.722 0.952 0.564 0.663 0.946 0.668 0.706 0.745 + beta 81 83 86 82 84 87 88 89 85 91 + overlap 0.821 0.807 0.831 0.905 0.605 0.813 0.932 0.702 0.867 0.762 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 99 100 98 - overlap 0.963 0.851 0.854 0.981 0.997 0.993 0.995 0.837 0.847 0.688 + beta 92 90 93 94 95 96 97 99 98 100 + overlap 0.971 0.840 0.841 0.997 0.996 0.967 0.973 0.936 0.960 0.974 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.996 0.997 1.000 1.000 + overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.997 0.998 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 115 121 118 119 116 120 - overlap 0.996 0.961 0.860 0.645 0.642 0.774 0.735 0.710 0.752 0.810 + beta 111 112 113 114 115 121 118 119 116 120 + overlap 0.996 0.976 0.910 0.713 0.762 0.790 0.848 0.774 0.707 0.854 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 126 124 123 122 125 127 128 129 130 - overlap 0.597 0.526 0.650 0.815 0.908 0.709 0.957 0.961 0.979 0.999 + beta 117 126 123 124 122 126 127 128 129 130 + overlap 0.702 0.594 0.755 0.930 0.960 0.686 0.962 0.966 0.975 0.995 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 134 135 136 137 138 139 140 - overlap 0.992 0.984 0.939 0.793 0.756 0.983 1.000 1.000 1.000 1.000 + beta 131 132 133 135 134 136 137 138 139 140 + overlap 0.992 0.984 0.936 0.926 0.983 0.982 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.998 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.998 0.997 1.000 0.998 0.999 1.000 + overlap 0.999 0.997 1.000 0.998 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7551 (Exact = 0.7500) + = 0.7549 (Exact = 0.7500) center of mass -------------- - x = -0.59349157 y = -1.83839493 z = -0.59258375 + x = -0.54484034 y = -1.83475635 z = -0.54531341 moments of inertia (a.u.) ------------------ - 592.340079589855 -69.391661885806 208.929828517084 - -69.391661885806 726.934630689964 -68.430122105660 - 208.929828517084 -68.430122105660 587.486082158680 + 596.612115141111 -44.065921453232 207.943837243108 + -44.065921453232 727.388915397199 -42.559169088234 + 207.943837243108 -42.559169088234 584.679672149366 Multipole analysis of the density --------------------------------- @@ -204191,18 +316316,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.316004 4.953222 1.672496 -6.309715 - 1 0 1 0 -1.975849 9.933219 6.840291 -18.749359 - 1 0 0 1 0.165475 4.756059 1.704141 -6.294726 + 1 1 0 0 0.330810 4.623417 1.497324 -5.789931 + 1 0 1 0 -2.327263 9.380492 7.002730 -18.710485 + 1 0 0 1 0.373413 4.653245 1.509863 -5.789695 - 2 2 0 0 3.747420 -95.275935 -68.216630 167.239984 - 2 1 1 0 0.392074 -34.611568 -24.396847 59.400488 - 2 1 0 1 -17.959017 34.385892 33.943911 -86.288819 - 2 0 2 0 -11.611155 -127.021576 -111.325880 226.736300 - 2 0 1 1 0.780758 -34.013552 -24.488007 59.282317 - 2 0 0 2 4.894808 -95.396748 -69.483011 169.774567 + 2 2 0 0 4.045731 -93.314052 -67.349449 164.709232 + 2 1 1 0 -0.344266 -26.838706 -19.294250 45.788691 + 2 1 0 1 -17.818977 34.980221 34.451525 -87.250723 + 2 0 2 0 -10.607105 -126.832153 -115.123758 231.348807 + 2 0 1 1 -0.607024 -26.813517 -19.262286 45.468779 + 2 0 0 2 4.925831 -95.784225 -69.228977 169.939033 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 24.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -204218,28 +316403,29 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.122645 -3.423792 -2.075478 -0.000588 -0.000190 -0.000559 - 2 h -2.030032 -2.516730 2.139464 0.001446 -0.000240 -0.000109 - 3 h 1.030688 8.046336 1.058680 -0.000041 -0.000069 -0.000038 - 4 h 2.097973 -2.481301 -2.133805 0.000098 -0.000142 0.000767 - 5 li 2.982422 -2.427469 -5.911813 0.000023 0.000120 -0.000528 - 6 li 1.820999 -1.750792 1.784058 -0.000059 0.000271 0.000291 - 7 li -5.859015 -2.443661 3.028509 -0.000906 0.000201 0.000149 - 8 h 2.126375 8.339477 2.165112 0.000027 0.000049 0.000027 + 1 li -2.144705 -2.965336 -2.134949 -0.000445 -0.000182 -0.000161 + 2 h -2.031679 -2.706916 2.164612 0.000548 -0.000036 0.000084 + 3 h 0.845497 8.332774 0.879453 -0.000005 -0.000023 -0.000005 + 4 h 2.185577 -2.677559 -2.062586 0.000351 -0.000028 0.000651 + 5 li 3.052101 -2.211921 -5.831793 0.000077 0.000189 -0.000566 + 6 li 1.906512 -2.603797 1.893836 -0.000478 -0.000077 0.000015 + 7 li -5.732256 -2.245223 3.150695 -0.000036 0.000155 -0.000007 + 8 h 1.965716 8.420047 1.995457 -0.000011 0.000002 -0.000012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.22 | + | CPU | 0.00 | 0.22 | ---------------------------------------- - | WALL | 0.01 | 4.22 | + | WALL | 0.00 | 0.22 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -29.70879448 -1.4D-04 0.00145 0.00045 0.10115 0.22508 3056.4 - +@ 46 -29.70878865 -1.8D-04 0.00065 0.00027 0.09488 0.26809 218.5 + ok + Restricting large step in mode 1 eval= 2.5D-04 step=-4.5D-01 new=-3.0D-01 NWChem DFT Module ----------------- @@ -204272,9 +316458,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -204298,7 +316484,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -204310,1958 +316496,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 2990.7 - Time prior to 1st pass: 2990.7 + Time after variat. SCF: 218.6 + Time prior to 1st pass: 218.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7086481624 -4.54D+01 4.41D-04 1.03D-04 2994.4 - 2.50D-04 1.08D-04 - d= 0,ls=0.0,diis 2 -29.7087257096 -7.75D-05 2.35D-04 1.78D-05 2998.0 - 6.54D-05 1.60D-05 - d= 0,ls=0.0,diis 3 -29.7087014560 2.43D-05 3.62D-04 1.91D-05 3001.5 - 3.28D-05 9.97D-06 - d= 0,ls=0.0,diis 4 -29.7086577792 4.37D-05 2.27D-04 3.07D-05 3005.2 - 1.88D-05 1.07D-05 - d= 0,ls=0.0,diis 5 -29.7087512619 -9.35D-05 1.71D-05 1.51D-07 3008.8 - 5.35D-06 9.30D-08 - d= 0,ls=0.0,diis 6 -29.7087515533 -2.91D-07 6.67D-06 2.04D-08 3012.3 - 1.73D-06 1.29D-08 + d= 0,ls=0.0,diis 1 -29.7087873287 -4.52D+01 2.34D-04 4.54D-05 218.9 + 1.52D-04 4.32D-05 + d= 0,ls=0.0,diis 2 -29.7088390442 -5.17D-05 1.66D-04 4.46D-06 219.1 + 4.03D-05 2.52D-06 + d= 0,ls=0.0,diis 3 -29.7088219987 1.70D-05 2.21D-04 8.78D-06 219.3 + 2.17D-05 3.62D-06 + d= 0,ls=0.0,diis 4 -29.7088172778 4.72D-06 1.27D-04 9.87D-06 219.5 + 1.28D-05 3.31D-06 + d= 0,ls=0.0,diis 5 -29.7088467614 -2.95D-05 2.25D-05 1.83D-07 219.7 + 3.97D-06 7.57D-08 + d= 0,ls=0.0,diis 6 -29.7088471619 -4.01D-07 1.14D-05 2.84D-08 219.9 + 1.74D-06 1.48D-08 + d= 0,ls=0.0,diis 7 -29.7088472234 -6.15D-08 4.71D-06 1.97D-09 220.2 + 5.27D-07 6.99D-10 - Total DFT energy = -29.708751553259 - One electron energy = -70.146252043161 - Coulomb energy = 30.595178741041 - Exchange-Corr. energy = -5.832628295525 - Nuclear repulsion energy = 15.674950044385 + Total DFT energy = -29.708847223381 + One electron energy = -69.869479419588 + Coulomb energy = 30.462646438295 + Exchange-Corr. energy = -5.828969859149 + Nuclear repulsion energy = 15.526955617061 - Numeric. integr. density = 15.000000088578 + Numeric. integr. density = 14.999998077792 - Total iterative time = 21.6s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781740D+00 - MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782617D+00 + MO Center= -3.1D+00, -1.3D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587386 5 Li s 61 0.435146 5 Li s + 118 0.587445 7 Li s 119 0.435087 7 Li s + 123 0.088690 7 Li s 131 -0.062858 7 Li s + 33 0.044995 2 H s 141 -0.042836 7 Li dxx + 146 -0.038649 7 Li dzz 144 -0.036405 7 Li dyy + 98 -0.025107 6 Li s - Vector 2 Occ=1.000000D+00 E=-1.780552D+00 - MO Center= -3.1D+00, -1.2D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781945D+00 + MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587401 7 Li s 119 0.435354 7 Li s + 60 0.587450 5 Li s 61 0.435167 5 Li s + 65 0.088549 5 Li s 73 -0.061787 5 Li s + 53 0.043229 4 H s 88 -0.042871 5 Li dzz + 83 -0.038438 5 Li dxx 86 -0.036188 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-1.771157D+00 - MO Center= 9.6D-01, -9.9D-01, 9.4D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770882D+00 + MO Center= 1.0D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587435 6 Li s 90 0.434562 6 Li s + 89 0.587452 6 Li s 90 0.434427 6 Li s + 94 0.075774 6 Li s 112 -0.044146 6 Li dxx + 117 -0.044148 6 Li dzz 33 0.040791 2 H s + 53 0.039482 4 H s 115 -0.036623 6 Li dyy + 102 -0.031702 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.754294D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752893D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588269 1 Li s 2 0.430024 1 Li s + 1 0.588262 1 Li s 2 0.429919 1 Li s + 6 0.118018 1 Li s 24 -0.053312 1 Li dxx + 29 -0.053526 1 Li dzz 27 -0.045103 1 Li dyy + 14 -0.037052 1 Li s 98 -0.025046 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.446112D-01 - MO Center= 8.2D-01, 4.3D+00, 8.3D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.378725D-01 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246116 3 H s 148 0.246624 8 H s - 102 0.198640 6 Li s 42 0.195277 3 H s - 40 0.183153 3 H s 147 0.182729 8 H s - 149 0.181546 8 H s + 41 0.247013 3 H s 148 0.247366 8 H s + 42 0.191844 3 H s 149 0.183905 8 H s + 40 0.182162 3 H s 147 0.181928 8 H s + 102 0.110690 6 Li s 73 -0.053648 5 Li s + 131 -0.051806 7 Li s 98 0.047907 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918985D-01 - MO Center= -3.1D-02, -1.3D+00, -1.0D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.910117D-01 + MO Center= -1.3D-01, -1.4D+00, 3.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.305515 4 H s 32 0.301310 2 H s - 94 0.228858 6 Li s 6 0.194742 1 Li s - 51 0.169109 4 H s 31 0.164535 2 H s + 32 0.318074 2 H s 52 0.292162 4 H s + 94 0.231881 6 Li s 6 0.192667 1 Li s + 31 0.173883 2 H s 51 0.158819 4 H s + 30 0.118750 2 H s 102 -0.111681 6 Li s + 50 0.108817 4 H s 123 0.103043 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.655392D-01 - MO Center= -8.9D-02, -1.3D+00, -5.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.642837D-01 + MO Center= 3.7D-02, -1.4D+00, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.332279 2 H s 52 -0.322317 4 H s - 31 0.188457 2 H s 51 -0.184224 4 H s + 52 -0.338996 4 H s 32 0.315171 2 H s + 51 -0.192101 4 H s 31 0.179632 2 H s + 65 -0.148733 5 Li s 123 0.141653 7 Li s + 73 0.138589 5 Li s 131 -0.138942 7 Li s + 50 -0.126448 4 H s 30 0.117826 2 H s - Vector 8 Occ=1.000000D+00 E=-1.613300D-01 - MO Center= -1.6D+00, -1.6D+00, -1.5D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.615831D-01 + MO Center= -1.6D+00, -1.4D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.304984 6 Li s 10 0.285124 1 Li s - 6 0.239277 1 Li s 123 0.219754 7 Li s - 65 0.217029 5 Li s 69 0.214034 5 Li s - 127 0.210272 7 Li s 98 -0.186271 6 Li s - 7 -0.150845 1 Li px + 102 -0.273766 6 Li s 10 0.263108 1 Li s + 6 0.228541 1 Li s 123 0.228347 7 Li s + 65 0.226142 5 Li s 127 0.216638 7 Li s + 69 0.208238 5 Li s 98 -0.172021 6 Li s + 7 -0.154811 1 Li px 9 -0.152694 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.468183D-01 - MO Center= -1.2D+00, -1.4D+00, -1.6D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.473194D-01 + MO Center= -1.5D+00, -1.2D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.326668 5 Li s 73 0.312214 5 Li s - 123 -0.299384 7 Li s 131 -0.295829 7 Li s - 69 0.277965 5 Li s 127 -0.239854 7 Li s - 68 -0.179964 5 Li pz 53 -0.173351 4 H s - 124 0.169993 7 Li px 33 0.161128 2 H s + 131 -0.327786 7 Li s 123 -0.325987 7 Li s + 73 0.311692 5 Li s 65 0.307267 5 Li s + 127 -0.248517 7 Li s 69 0.224495 5 Li s + 124 0.182456 7 Li px 68 -0.173678 5 Li pz + 33 0.165898 2 H s 53 -0.153467 4 H s - Vector 10 Occ=0.000000D+00 E=-1.322358D-01 - MO Center= 1.3D-01, -9.8D-01, 1.9D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.323508D-01 + MO Center= 2.5D-01, -1.2D+00, 2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.100091 1 Li s 102 -0.543241 6 Li s - 127 -0.405715 7 Li s 69 -0.389584 5 Li s - 98 -0.381190 6 Li s 131 -0.375774 7 Li s - 73 -0.362170 5 Li s 10 0.336974 1 Li s - 6 0.266694 1 Li s 94 -0.233838 6 Li s + 14 1.137714 1 Li s 102 -0.576626 6 Li s + 98 -0.477969 6 Li s 10 0.379927 1 Li s + 69 -0.381299 5 Li s 73 -0.377346 5 Li s + 127 -0.374966 7 Li s 131 -0.369301 7 Li s + 6 0.259147 1 Li s 94 -0.211435 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.209497D-01 - MO Center= -1.5D-01, -2.1D+00, -2.4D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.204634D-01 + MO Center= -3.2D-01, -2.1D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.647997 6 Li s 98 0.612965 6 Li s - 73 -0.355012 5 Li s 131 -0.347212 7 Li s - 100 -0.223155 6 Li py 53 -0.213433 4 H s - 33 -0.211518 2 H s 14 0.182182 1 Li s - 8 -0.172577 1 Li py 71 -0.157327 5 Li py + 98 0.518286 6 Li s 102 0.419060 6 Li s + 73 -0.280181 5 Li s 131 -0.245922 7 Li s + 100 -0.241419 6 Li py 53 -0.215898 4 H s + 14 0.211326 1 Li s 33 -0.212241 2 H s + 129 -0.162946 7 Li py 125 -0.156413 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.162973D-01 - MO Center= 4.0D-01, -7.1D-01, 5.2D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.174285D-01 + MO Center= 5.9D-01, -9.3D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.367614 6 Li s 131 -0.677298 7 Li s - 73 -0.443317 5 Li s 10 0.326435 1 Li s - 94 0.301393 6 Li s 99 0.297655 6 Li px - 101 0.249336 6 Li pz 53 -0.227426 4 H s - 98 0.207529 6 Li s 15 -0.177511 1 Li px + 102 1.451513 6 Li s 73 -0.655703 5 Li s + 131 -0.496534 7 Li s 98 0.397836 6 Li s + 33 -0.268132 2 H s 94 0.254273 6 Li s + 101 0.243586 6 Li pz 10 0.224293 1 Li s + 99 0.200935 6 Li px 53 -0.194318 4 H s - Vector 13 Occ=0.000000D+00 E=-1.142949D-01 - MO Center= 1.8D-01, -9.1D-01, 1.5D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.138613D-01 + MO Center= 2.4D-01, -1.2D+00, 1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.537661 5 Li s 131 -1.506478 7 Li s - 17 0.635078 1 Li pz 15 -0.609772 1 Li px - 33 0.444497 2 H s 53 -0.412070 4 H s - 70 0.337633 5 Li px 101 -0.329170 6 Li pz - 130 -0.321275 7 Li pz 99 0.280884 6 Li px + 131 -1.736847 7 Li s 73 1.656948 5 Li s + 15 -0.702735 1 Li px 17 0.701107 1 Li pz + 53 -0.425104 4 H s 33 0.379375 2 H s + 130 -0.346454 7 Li pz 70 0.337084 5 Li px + 99 0.324777 6 Li px 101 -0.295744 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.785341D-02 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.815264D-02 + MO Center= -7.3D-01, -1.5D+00, -8.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.413168 5 Li py 129 -0.407467 7 Li py - 131 -0.354014 7 Li s 73 0.303356 5 Li s - 125 -0.195544 7 Li py 67 0.194385 5 Li py - 75 0.192113 5 Li py 17 0.190860 1 Li pz - 133 -0.187457 7 Li py 15 -0.180898 1 Li px + 73 0.605124 5 Li s 131 -0.596247 7 Li s + 71 0.418619 5 Li py 129 -0.418655 7 Li py + 15 -0.292462 1 Li px 17 0.291850 1 Li pz + 67 0.205047 5 Li py 125 -0.203738 7 Li py + 133 -0.197854 7 Li py 75 0.191768 5 Li py - Vector 15 Occ=0.000000D+00 E=-8.583537D-02 - MO Center= 7.9D-01, -9.7D-01, 7.8D-01, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-8.683554D-02 + MO Center= 7.9D-01, -9.8D-01, 7.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.240119 1 Li s 102 -1.707405 6 Li s - 100 -0.904305 6 Li py 98 0.879207 6 Li s - 131 -0.708639 7 Li s 43 0.636297 3 H s - 104 -0.591732 6 Li py 150 -0.583004 8 H s - 33 -0.574686 2 H s 53 -0.566043 4 H s + 14 2.833116 1 Li s 102 -2.176683 6 Li s + 100 -0.867076 6 Li py 104 -0.676635 6 Li py + 98 0.626742 6 Li s 43 0.536610 3 H s + 150 -0.512147 8 H s 15 0.465729 1 Li px + 53 -0.415127 4 H s 12 0.409983 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.427339D-02 - MO Center= 1.9D-01, -4.9D-01, 5.3D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.380517D-02 + MO Center= 2.6D-01, -1.0D+00, 2.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.260535 5 Li s 131 1.230280 7 Li s - 14 -0.928356 1 Li s 53 -0.683734 4 H s - 102 -0.684913 6 Li s 33 -0.600801 2 H s - 72 0.488984 5 Li pz 128 0.455597 7 Li px - 76 0.426462 5 Li pz 132 0.402995 7 Li px + 131 1.230967 7 Li s 73 1.207537 5 Li s + 14 -1.112148 1 Li s 33 -0.749357 2 H s + 53 -0.693862 4 H s 128 0.505414 7 Li px + 102 -0.497690 6 Li s 72 0.480569 5 Li pz + 132 0.432282 7 Li px 76 0.418015 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.821098D-02 - MO Center= 6.7D-01, -8.5D-01, 8.3D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.821116D-02 + MO Center= 8.4D-01, -1.2D+00, 7.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.762424 2 H s 73 -1.712291 5 Li s - 131 1.720815 7 Li s 53 -1.696862 4 H s - 15 0.839788 1 Li px 17 -0.742828 1 Li pz - 99 0.718814 6 Li px 101 -0.718886 6 Li pz - 103 0.664163 6 Li px 105 -0.632455 6 Li pz + 73 -1.913073 5 Li s 131 1.784131 7 Li s + 33 1.763590 2 H s 53 -1.765183 4 H s + 15 0.922308 1 Li px 17 -0.924745 1 Li pz + 101 -0.742774 6 Li pz 99 0.715937 6 Li px + 105 -0.588398 6 Li pz 103 0.552066 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.644825D-02 - MO Center= -1.0D+00, -5.4D-01, -1.3D+00, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.625670D-02 + MO Center= -1.5D+00, -5.0D-01, -1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.816012 1 Li s 102 -2.644167 6 Li s - 17 1.015410 1 Li pz 15 0.877309 1 Li px - 69 -0.774529 5 Li s 131 -0.715500 7 Li s - 53 0.709771 4 H s 127 -0.674003 7 Li s - 10 -0.660795 1 Li s 104 0.607972 6 Li py + 14 6.181748 1 Li s 102 -3.294095 6 Li s + 15 1.147294 1 Li px 17 1.075380 1 Li pz + 10 -0.899410 1 Li s 73 -0.827879 5 Li s + 127 -0.787492 7 Li s 69 -0.748262 5 Li s + 131 -0.612561 7 Li s 12 -0.415339 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.218440D-02 - MO Center= 3.9D-01, -3.0D-01, 3.4D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.147573D-02 + MO Center= -4.7D-01, -1.3D+00, -3.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.795672 6 Li s 14 -2.504310 1 Li s - 73 -1.602492 5 Li s 131 -1.536513 7 Li s - 98 -1.381171 6 Li s 103 -0.715551 6 Li px - 105 -0.713118 6 Li pz 150 0.650788 8 H s - 53 0.560288 4 H s 33 0.552310 2 H s + 102 5.544108 6 Li s 14 -2.480131 1 Li s + 131 -1.597920 7 Li s 73 -1.568392 5 Li s + 98 -0.880711 6 Li s 103 -0.818235 6 Li px + 105 -0.791430 6 Li pz 133 0.507142 7 Li py + 75 0.491736 5 Li py 150 0.449626 8 H s - Vector 20 Occ=0.000000D+00 E=-6.962278D-02 - MO Center= 7.5D-01, -2.4D+00, 4.9D-01, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.976701D-02 + MO Center= -7.2D-01, -2.0D+00, -6.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.586082 1 Li s 131 -1.524395 7 Li s - 73 -0.895218 5 Li s 43 -0.844053 3 H s - 150 0.838524 8 H s 98 -0.765434 6 Li s - 17 0.725620 1 Li pz 12 0.574620 1 Li py - 104 0.561065 6 Li py 15 0.529796 1 Li px + 14 4.225624 1 Li s 73 -3.142654 5 Li s + 131 -3.043599 7 Li s 102 2.424349 6 Li s + 33 -1.123930 2 H s 53 -1.098400 4 H s + 10 -1.009597 1 Li s 15 0.870077 1 Li px + 17 0.795846 1 Li pz 43 -0.660820 3 H s - Vector 21 Occ=0.000000D+00 E=-6.868496D-02 - MO Center= -1.0D+00, -1.5D+00, -1.8D+00, r^2= 5.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.752151D-02 + MO Center= -2.5D-01, -1.3D+00, 2.0D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.678052 1 Li s 73 -2.846944 5 Li s - 131 -2.154994 7 Li s 10 -1.434149 1 Li s - 15 1.078734 1 Li px 53 -1.008247 4 H s - 33 -0.960041 2 H s 17 0.878646 1 Li pz - 69 0.846632 5 Li s 98 0.740727 6 Li s + 14 2.859287 1 Li s 131 -2.570856 7 Li s + 102 -2.464324 6 Li s 98 1.700818 6 Li s + 10 -1.513085 1 Li s 127 1.071456 7 Li s + 73 1.001774 5 Li s 33 -0.898513 2 H s + 17 0.880809 1 Li pz 53 -0.663397 4 H s - Vector 22 Occ=0.000000D+00 E=-6.683768D-02 - MO Center= -2.7D+00, -7.8D-01, -1.9D+00, r^2= 6.4D+01 + Vector 22 Occ=0.000000D+00 E=-6.685350D-02 + MO Center= -1.0D+00, -5.9D-01, -3.1D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.656971 7 Li s 73 5.347251 5 Li s - 17 1.406834 1 Li pz 15 -1.274837 1 Li px - 127 1.110977 7 Li s 69 -0.972585 5 Li s - 134 0.826731 7 Li pz 74 -0.800998 5 Li px - 33 -0.571495 2 H s 103 -0.566520 6 Li px + 73 6.488675 5 Li s 131 -6.236861 7 Li s + 15 -1.841846 1 Li px 17 1.715141 1 Li pz + 69 -1.163418 5 Li s 74 -1.020594 5 Li px + 134 0.967815 7 Li pz 127 0.748796 7 Li s + 53 0.677502 4 H s 102 0.640339 6 Li s - Vector 23 Occ=0.000000D+00 E=-6.381295D-02 - MO Center= -1.3D+00, -1.7D-01, -1.4D+00, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.340234D-02 + MO Center= -1.5D+00, 4.4D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.939871 1 Li py 98 -1.929102 6 Li s - 102 -1.912262 6 Li s 10 -1.117393 1 Li s - 73 1.026614 5 Li s 43 0.888116 3 H s - 53 0.861157 4 H s 33 0.806599 2 H s - 75 -0.792907 5 Li py 133 -0.780741 7 Li py + 14 3.777380 1 Li s 102 -3.636359 6 Li s + 16 2.038856 1 Li py 98 -1.825028 6 Li s + 10 -1.260051 1 Li s 33 0.784412 2 H s + 17 0.754203 1 Li pz 75 -0.737815 5 Li py + 133 -0.730846 7 Li py 43 0.724638 3 H s - Vector 24 Occ=0.000000D+00 E=-6.181657D-02 - MO Center= -5.6D-01, -9.7D-01, -5.7D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.189504D-02 + MO Center= -4.8D-01, -1.1D+00, -4.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.859694 7 Li s 73 3.644810 5 Li s - 105 1.571949 6 Li pz 103 -1.470428 6 Li px - 132 -1.086613 7 Li px 76 1.028314 5 Li pz - 11 1.021023 1 Li px 13 -0.959343 1 Li pz - 17 0.838724 1 Li pz 101 0.829041 6 Li pz + 131 -5.404180 7 Li s 73 5.367005 5 Li s + 103 -1.571900 6 Li px 15 -1.529289 1 Li px + 105 1.517389 6 Li pz 17 1.352012 1 Li pz + 132 -1.306348 7 Li px 76 1.238995 5 Li pz + 13 -1.022549 1 Li pz 11 0.974238 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.006896D-02 - MO Center= -2.3D+00, -2.0D+00, -2.1D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-5.968548D-02 + MO Center= -2.0D+00, -1.9D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.851078 6 Li s 14 3.678315 1 Li s - 10 1.730157 1 Li s 17 1.723369 1 Li pz - 15 1.604292 1 Li px 127 -0.862326 7 Li s - 69 -0.790075 5 Li s 16 0.700317 1 Li py - 76 -0.571099 5 Li pz 43 0.558659 3 H s + 14 5.213111 1 Li s 102 -4.343871 6 Li s + 17 1.919325 1 Li pz 15 1.902180 1 Li px + 10 1.285999 1 Li s 69 -0.808800 5 Li s + 98 0.755764 6 Li s 127 -0.736815 7 Li s + 16 0.695514 1 Li py 131 -0.637069 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.527052D-02 - MO Center= -4.7D-01, -2.4D+00, -5.3D-01, r^2= 6.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.522645D-02 + MO Center= -6.4D-01, -2.1D+00, -7.3D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.505887 7 Li s 73 3.360574 5 Li s - 103 -1.167192 6 Li px 75 -1.079278 5 Li py - 105 1.076758 6 Li pz 127 -1.032430 7 Li s - 133 1.020105 7 Li py 69 0.998761 5 Li s - 132 -0.936916 7 Li px 76 0.913238 5 Li pz + 131 1.450534 7 Li s 73 -1.193486 5 Li s + 75 1.152302 5 Li py 133 -1.115761 7 Li py + 102 -1.087829 6 Li s 14 0.831301 1 Li s + 103 0.713150 6 Li px 127 0.666197 7 Li s + 69 -0.646177 5 Li s 15 0.346874 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.298630D-02 - MO Center= 2.2D+00, 5.3D-01, 2.2D+00, r^2= 4.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.469362D-02 + MO Center= 1.4D+00, 3.7D-01, 1.4D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.189202 6 Li s 14 -6.681967 1 Li s - 131 -3.385818 7 Li s 73 -3.199671 5 Li s - 103 -2.861536 6 Li px 105 -2.753214 6 Li pz - 150 2.190934 8 H s 98 2.175271 6 Li s - 43 -2.097250 3 H s 10 -1.736859 1 Li s + 102 20.170273 6 Li s 14 -15.743870 1 Li s + 105 -3.781254 6 Li pz 103 -3.584698 6 Li px + 98 3.189727 6 Li s 17 -2.857273 1 Li pz + 15 -2.750534 1 Li px 73 -2.672434 5 Li s + 10 -2.569269 1 Li s 43 -2.063543 3 H s - Vector 28 Occ=0.000000D+00 E=-5.122212D-02 - MO Center= 1.1D-03, -8.8D-01, 1.4D-01, r^2= 7.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.143099D-02 + MO Center= 1.2D-01, -1.2D+00, 5.6D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.134132 5 Li s 131 -7.761453 7 Li s - 105 3.671667 6 Li pz 103 -3.546410 6 Li px - 76 3.199780 5 Li pz 132 -3.180655 7 Li px - 127 -1.709334 7 Li s 69 1.692419 5 Li s - 15 1.329525 1 Li px 72 1.313084 5 Li pz + 131 -9.519912 7 Li s 73 8.876779 5 Li s + 103 -3.524648 6 Li px 105 3.320073 6 Li pz + 132 -3.329264 7 Li px 76 3.220258 5 Li pz + 127 -2.124401 7 Li s 69 2.094320 5 Li s + 11 -1.555511 1 Li px 13 1.550561 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.458293D-02 - MO Center= -9.9D-02, -5.7D-01, -1.3D-01, r^2= 6.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.539928D-02 + MO Center= 1.6D-01, -1.8D+00, 1.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.575136 6 Li s 14 -8.730333 1 Li s - 98 2.627718 6 Li s 43 -2.216984 3 H s - 104 -2.196783 6 Li py 131 -2.027330 7 Li s - 150 1.904457 8 H s 10 -1.835297 1 Li s - 105 -1.757833 6 Li pz 103 -1.687725 6 Li px + 14 21.449242 1 Li s 102 -19.464259 6 Li s + 98 -3.584848 6 Li s 103 2.987868 6 Li px + 105 2.902685 6 Li pz 17 2.854366 1 Li pz + 15 2.583581 1 Li px 104 2.367380 6 Li py + 10 2.273409 1 Li s 33 1.711275 2 H s - Vector 30 Occ=0.000000D+00 E=-4.261887D-02 - MO Center= -1.6D+00, -6.6D-01, -1.5D+00, r^2= 6.3D+01 + Vector 30 Occ=0.000000D+00 E=-4.217200D-02 + MO Center= -1.5D+00, -1.3D+00, -1.4D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.385486 1 Li s 102 -27.803784 6 Li s - 73 -15.065410 5 Li s 131 -14.351785 7 Li s - 15 5.587443 1 Li px 16 5.469374 1 Li py - 17 4.975158 1 Li pz 103 4.639967 6 Li px - 105 4.606060 6 Li pz 74 3.632867 5 Li px + 14 28.995095 1 Li s 131 -14.784348 7 Li s + 73 -12.353443 5 Li s 134 3.886470 7 Li pz + 74 3.519551 5 Li px 16 2.574512 1 Li py + 102 -1.894966 6 Li s 10 1.630531 1 Li s + 132 -1.500543 7 Li px 76 -1.305083 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.082211D-02 - MO Center= -9.3D-02, -1.7D+00, -2.4D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-4.021148D-02 + MO Center= 3.6D-01, -7.6D-01, 4.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.373106 6 Li s 14 -18.183348 1 Li s - 15 -5.562817 1 Li px 17 -5.117022 1 Li pz - 103 -3.995212 6 Li px 98 3.835915 6 Li s - 105 -3.715476 6 Li pz 131 -2.700197 7 Li s - 104 -2.438381 6 Li py 10 -2.249972 1 Li s + 14 31.965737 1 Li s 131 -12.772310 7 Li s + 73 -10.916699 5 Li s 102 -8.322240 6 Li s + 17 5.162785 1 Li pz 15 4.443788 1 Li px + 132 -3.575406 7 Li px 76 -3.333172 5 Li pz + 10 2.911225 1 Li s 16 2.130021 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.873388D-02 - MO Center= -8.7D-01, -2.8D-01, -1.0D+00, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-3.632581D-02 + MO Center= -8.4D-01, -1.8D+00, -7.9D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.624972 6 Li s 14 -15.751878 1 Li s - 131 -4.952810 7 Li s 73 -3.347438 5 Li s - 103 -3.229549 6 Li px 105 -3.155949 6 Li pz - 15 -2.935942 1 Li px 75 -2.059583 5 Li py - 17 -2.043794 1 Li pz 133 -1.956021 7 Li py + 14 24.689445 1 Li s 131 -10.455427 7 Li s + 102 -8.308517 6 Li s 73 -5.679734 5 Li s + 17 3.518745 1 Li pz 133 2.426244 7 Li py + 16 -2.362016 1 Li py 75 2.284896 5 Li py + 134 2.153280 7 Li pz 98 -1.961829 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.634768D-02 - MO Center= -1.9D+00, -2.7D+00, -2.0D+00, r^2= 8.3D+01 + Vector 33 Occ=0.000000D+00 E=-3.495444D-02 + MO Center= -2.2D+00, -2.1D+00, -2.2D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 75.346599 5 Li s 131 -75.705074 7 Li s - 17 34.483055 1 Li pz 15 -33.578991 1 Li px - 134 12.552464 7 Li pz 74 -12.408969 5 Li px - 76 8.845797 5 Li pz 132 -8.457942 7 Li px - 75 -4.136933 5 Li py 133 4.057640 7 Li py + 73 78.395212 5 Li s 131 -77.389944 7 Li s + 17 35.148468 1 Li pz 15 -34.718629 1 Li px + 74 -12.745881 5 Li px 134 12.744526 7 Li pz + 76 9.390600 5 Li pz 132 -9.006648 7 Li px + 103 -3.363915 6 Li px 105 3.189706 6 Li pz - Vector 34 Occ=0.000000D+00 E=-3.555118D-02 - MO Center= -6.3D-01, -1.8D+00, -2.7D-01, r^2= 6.3D+01 + Vector 34 Occ=0.000000D+00 E=-3.367414D-02 + MO Center= 1.5D+00, -1.4D+00, 1.2D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.792248 6 Li s 131 -20.406496 7 Li s - 73 -13.135767 5 Li s 14 12.596356 1 Li s - 132 -4.446426 7 Li px 76 -3.608711 5 Li pz - 134 3.114465 7 Li pz 103 -2.943373 6 Li px - 105 -2.761182 6 Li pz 15 -2.136706 1 Li px + 73 21.339431 5 Li s 131 -20.826974 7 Li s + 17 10.546135 1 Li pz 15 -10.461902 1 Li px + 74 -3.312348 5 Li px 134 3.136142 7 Li pz + 33 2.428263 2 H s 53 -2.348364 4 H s + 103 -1.795290 6 Li px 105 1.603984 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.435271D-02 - MO Center= 1.2D+00, -9.1D-01, 1.3D+00, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-3.245195D-02 + MO Center= -1.7D+00, -5.0D-01, -1.7D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.467249 5 Li s 131 -9.408056 7 Li s - 15 -5.119703 1 Li px 17 5.050294 1 Li pz - 53 -2.581533 4 H s 33 2.507286 2 H s - 13 -1.536547 1 Li pz 11 1.479546 1 Li px - 103 -1.470275 6 Li px 105 1.403720 6 Li pz + 102 35.844188 6 Li s 14 -19.854047 1 Li s + 73 -9.684735 5 Li s 131 -7.017640 7 Li s + 17 -5.726419 1 Li pz 103 -5.406344 6 Li px + 105 -5.143843 6 Li pz 15 -4.186565 1 Li px + 98 2.944651 6 Li s 76 -2.612834 5 Li pz - Vector 36 Occ=0.000000D+00 E=-3.146495D-02 - MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 8.7D+01 + Vector 36 Occ=0.000000D+00 E=-3.116188D-02 + MO Center= -1.1D+00, -1.2D+00, -4.0D-01, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.830943 1 Li s 73 -24.457023 5 Li s - 131 -24.439288 7 Li s 102 13.486922 6 Li s - 134 5.514899 7 Li pz 74 5.454598 5 Li px - 76 -5.246168 5 Li pz 132 -5.123561 7 Li px - 16 2.698593 1 Li py 103 -2.115594 6 Li px + 14 47.356427 1 Li s 131 -29.697241 7 Li s + 73 -21.454949 5 Li s 134 7.113020 7 Li pz + 132 -5.241834 7 Li px 76 -5.045769 5 Li pz + 74 4.928109 5 Li px 102 4.586989 6 Li s + 17 4.034943 1 Li pz 16 2.923047 1 Li py - Vector 37 Occ=0.000000D+00 E=-3.061549D-02 - MO Center= -2.4D-01, -8.5D-01, -1.3D-01, r^2= 8.4D+01 + Vector 37 Occ=0.000000D+00 E=-2.989922D-02 + MO Center= 3.3D-01, -1.1D+00, -3.5D-01, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.275845 5 Li s 131 -22.365031 7 Li s - 15 -15.619645 1 Li px 17 15.471260 1 Li pz - 74 -6.974795 5 Li px 134 6.983131 7 Li pz - 105 -5.361947 6 Li pz 103 4.997281 6 Li px - 75 -2.409250 5 Li py 133 2.412834 7 Li py + 73 46.362779 5 Li s 131 -41.666961 7 Li s + 17 25.774668 1 Li pz 15 -25.460779 1 Li px + 74 -11.273815 5 Li px 134 10.305257 7 Li pz + 103 4.639043 6 Li px 105 -4.366195 6 Li pz + 14 -4.111822 1 Li s 76 2.581048 5 Li pz - Vector 38 Occ=0.000000D+00 E=-2.749118D-02 - MO Center= 1.5D+00, -8.7D-01, 1.5D+00, r^2= 6.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.736633D-02 + MO Center= 2.2D+00, -6.5D-01, 2.2D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.909778 6 Li s 131 -12.390263 7 Li s - 73 -12.206066 5 Li s 98 -6.882146 6 Li s - 14 5.603825 1 Li s 33 5.504712 2 H s - 53 5.513797 4 H s 103 -4.543006 6 Li px - 105 -4.210156 6 Li pz 74 2.480552 5 Li px + 102 30.840607 6 Li s 14 -16.679970 1 Li s + 131 -8.714983 7 Li s 105 -6.317685 6 Li pz + 103 -6.151287 6 Li px 98 -6.113729 6 Li s + 73 -5.038809 5 Li s 33 5.006326 2 H s + 53 4.949954 4 H s 15 -4.260287 1 Li px - Vector 39 Occ=0.000000D+00 E=-2.696608D-02 - MO Center= 6.6D-01, -8.7D-01, 4.8D-01, r^2= 7.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.508606D-02 + MO Center= 2.2D-03, -6.7D-01, 7.3D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.616266 1 Li s 131 -13.552957 7 Li s - 73 -11.608846 5 Li s 102 -10.811129 6 Li s - 10 -6.757053 1 Li s 17 4.065559 1 Li pz - 98 3.707243 6 Li s 134 3.256555 7 Li pz - 15 2.905579 1 Li px 76 -2.868261 5 Li pz + 14 26.140936 1 Li s 73 -14.378265 5 Li s + 131 -11.544880 7 Li s 10 -6.871799 1 Li s + 98 3.540073 6 Li s 76 -3.261282 5 Li pz + 74 3.090800 5 Li px 132 -3.088417 7 Li px + 15 3.040148 1 Li px 134 2.484678 7 Li pz - Vector 40 Occ=0.000000D+00 E=-1.679537D-02 - MO Center= -7.7D-01, -5.3D-01, -4.7D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.597165D-02 + MO Center= -4.3D-01, -8.1D-01, -6.8D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.197417 7 Li s 73 9.621468 5 Li s - 127 6.703505 7 Li s 69 -6.490784 5 Li s - 13 -4.199229 1 Li pz 11 4.096821 1 Li px - 17 3.015360 1 Li pz 15 -2.869997 1 Li px - 130 -2.708883 7 Li pz 70 2.590571 5 Li px + 73 -7.022054 5 Li s 69 6.805531 5 Li s + 127 -6.703583 7 Li s 131 6.329220 7 Li s + 11 -4.455396 1 Li px 13 4.431999 1 Li pz + 70 -2.887364 5 Li px 130 2.887909 7 Li pz + 72 2.489672 5 Li pz 128 -2.414477 7 Li px - Vector 41 Occ=0.000000D+00 E=-8.234336D-03 - MO Center= 2.8D-01, -4.5D-01, 3.1D-01, r^2= 4.8D+01 + Vector 41 Occ=0.000000D+00 E=-1.096998D-02 + MO Center= 6.4D-01, 4.5D-01, 6.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.615586 6 Li s 131 -9.577706 7 Li s - 73 -8.966688 5 Li s 14 6.811266 1 Li s - 98 5.159099 6 Li s 10 -4.111279 1 Li s - 105 -2.413689 6 Li pz 103 -2.300682 6 Li px - 76 -2.272319 5 Li pz 132 -2.275357 7 Li px + 102 14.198974 6 Li s 73 -10.185533 5 Li s + 131 -10.018124 7 Li s 14 6.425304 1 Li s + 10 -3.737628 1 Li s 98 3.380257 6 Li s + 103 -2.994482 6 Li px 105 -2.868725 6 Li pz + 76 -2.388189 5 Li pz 132 -2.399747 7 Li px - Vector 42 Occ=0.000000D+00 E= 3.341662D-03 - MO Center= 6.1D-02, -1.2D+00, 8.5D-03, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E= 3.626415D-03 + MO Center= 1.6D-01, -6.6D-01, 2.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.241493 1 Li s 102 -5.339611 6 Li s - 98 -2.655112 6 Li s 131 -2.537054 7 Li s - 17 1.698579 1 Li pz 73 -1.515681 5 Li s - 127 1.475103 7 Li s 69 1.462174 5 Li s - 103 1.216622 6 Li px 15 1.169867 1 Li px + 14 12.325501 1 Li s 102 -11.957915 6 Li s + 103 2.178926 6 Li px 105 2.106692 6 Li pz + 15 1.906064 1 Li px 17 1.766735 1 Li pz + 69 1.694916 5 Li s 127 1.679046 7 Li s + 98 -1.303705 6 Li s 150 1.215656 8 H s - Vector 43 Occ=0.000000D+00 E= 9.800108D-03 - MO Center= -9.2D-01, -4.7D-01, -9.7D-01, r^2= 4.3D+01 + Vector 43 Occ=0.000000D+00 E= 6.660521D-03 + MO Center= 5.8D-01, -8.6D-01, 6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.464312 6 Li s 14 -8.277321 1 Li s - 98 -6.780299 6 Li s 53 2.655711 4 H s - 33 2.374276 2 H s 128 1.738989 7 Li px - 72 1.698104 5 Li pz 105 -1.644676 6 Li pz - 103 -1.531202 6 Li px 101 1.500110 6 Li pz + 102 19.180076 6 Li s 14 -7.391325 1 Li s + 131 -5.065460 7 Li s 73 -4.710014 5 Li s + 103 -3.263218 6 Li px 105 -3.196214 6 Li pz + 127 -3.108687 7 Li s 69 -2.998527 5 Li s + 33 1.862637 2 H s 53 1.714435 4 H s - Vector 44 Occ=0.000000D+00 E= 1.260883D-02 - MO Center= -4.9D-01, -1.2D+00, -7.2D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 9.528810D-03 + MO Center= -5.0D-01, -7.9D-01, -5.0D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.511131 5 Li s 17 10.696198 1 Li pz - 131 -10.580820 7 Li s 15 -9.997820 1 Li px - 102 -9.636694 6 Li s 103 4.218594 6 Li px - 74 -3.728652 5 Li px 11 3.205963 1 Li px - 134 2.990030 7 Li pz 13 -2.418420 1 Li pz + 102 18.124111 6 Li s 14 -9.201034 1 Li s + 98 -7.478931 6 Li s 131 -3.697698 7 Li s + 33 3.459680 2 H s 53 3.207003 4 H s + 73 -3.205779 5 Li s 105 -3.109246 6 Li pz + 103 -2.990548 6 Li px 76 -1.808167 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.311803D-02 - MO Center= 8.8D-01, 7.2D-01, 7.7D-01, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.431256D-02 + MO Center= -8.7D-01, -1.3D+00, -8.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.086399 6 Li s 131 -13.485588 7 Li s - 14 -11.512164 1 Li s 105 -6.112745 6 Li pz - 15 -5.838833 1 Li px 103 -4.420007 6 Li px - 73 -3.456758 5 Li s 69 -2.973026 5 Li s - 10 -2.799897 1 Li s 127 -2.545701 7 Li s + 131 19.067901 7 Li s 73 -15.148200 5 Li s + 17 -13.211916 1 Li pz 15 11.017904 1 Li px + 14 -7.240450 1 Li s 134 -4.381543 7 Li pz + 74 3.856067 5 Li px 103 -3.619430 6 Li px + 102 3.353589 6 Li s 13 3.166087 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.534684D-02 - MO Center= -7.7D-01, -2.7D+00, -4.5D-01, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.584938D-02 + MO Center= 5.5D-02, -1.1D+00, 1.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.309482 1 Li s 131 -5.980746 7 Li s - 102 -5.249473 6 Li s 127 2.382091 7 Li s - 105 2.194351 6 Li pz 33 -1.883190 2 H s - 73 1.809190 5 Li s 69 -1.787742 5 Li s - 17 1.545833 1 Li pz 53 1.531682 4 H s + 14 36.286068 1 Li s 73 -14.812404 5 Li s + 102 -12.308108 6 Li s 131 -9.159689 7 Li s + 15 6.752423 1 Li px 10 -4.950495 1 Li s + 105 3.263515 6 Li pz 98 3.168383 6 Li s + 76 -2.951251 5 Li pz 132 -2.956117 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.566610D-02 - MO Center= 5.2D-02, -1.1D+00, -3.4D-01, r^2= 4.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.624820D-02 + MO Center= -7.3D-01, -2.5D+00, -8.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.726935 1 Li s 131 -12.326268 7 Li s - 73 -11.907879 5 Li s 102 -11.365108 6 Li s - 17 5.157811 1 Li pz 10 -5.010794 1 Li s - 15 3.536831 1 Li px 76 -3.206556 5 Li pz - 103 3.059301 6 Li px 16 2.920167 1 Li py + 131 1.663075 7 Li s 69 1.459570 5 Li s + 71 -1.455757 5 Li py 127 -1.446403 7 Li s + 129 1.439799 7 Li py 73 -1.424040 5 Li s + 103 0.986276 6 Li px 67 0.912246 5 Li py + 125 -0.888207 7 Li py 133 -0.878127 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.609403D-02 - MO Center= -1.2D-01, -1.6D+00, -2.0D-01, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.599166D-02 + MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.783420 6 Li s 14 -17.848107 1 Li s - 73 -9.882177 5 Li s 98 -8.035643 6 Li s - 131 -7.390058 7 Li s 10 6.552811 1 Li s - 103 -5.262849 6 Li px 105 -5.244592 6 Li pz - 17 -4.193689 1 Li pz 15 -3.169303 1 Li px + 102 32.068531 6 Li s 14 -16.329647 1 Li s + 131 -8.315796 7 Li s 73 -7.952053 5 Li s + 98 -7.976730 6 Li s 10 6.671059 1 Li s + 103 -5.057600 6 Li px 105 -4.890179 6 Li pz + 15 -3.650420 1 Li px 17 -3.548358 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.839778D-02 - MO Center= -7.8D-01, -1.0D+00, -7.0D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.748798D-02 + MO Center= -1.0D-01, -1.3D+00, -1.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.420661 5 Li s 131 -18.115669 7 Li s - 17 8.714816 1 Li pz 15 -8.599078 1 Li px - 127 4.871345 7 Li s 69 -4.521153 5 Li s - 74 -4.149633 5 Li px 134 4.077047 7 Li pz - 33 -3.714235 2 H s 53 3.524570 4 H s + 102 5.625601 6 Li s 73 -3.002902 5 Li s + 14 -2.938069 1 Li s 17 -1.729060 1 Li pz + 100 1.694389 6 Li py 71 -1.370577 5 Li py + 129 -1.370172 7 Li py 75 1.321135 5 Li py + 104 -1.250256 6 Li py 133 1.216413 7 Li py - Vector 50 Occ=0.000000D+00 E= 2.934264D-02 - MO Center= -2.5D-01, -9.4D-01, -8.4D-02, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.813704D-02 + MO Center= -7.2D-01, -1.1D+00, -5.1D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.478359 7 Li s 102 -4.962255 6 Li s - 15 2.521452 1 Li px 69 2.134041 5 Li s - 98 -2.022682 6 Li s 73 -1.964697 5 Li s - 100 -1.568574 6 Li py 17 -1.452934 1 Li pz - 129 1.443658 7 Li py 133 -1.389772 7 Li py + 131 -15.235701 7 Li s 73 14.168831 5 Li s + 15 -8.028925 1 Li px 17 7.663378 1 Li pz + 134 3.937410 7 Li pz 74 -3.714005 5 Li px + 69 -2.535488 5 Li s 127 2.515503 7 Li s + 11 2.432738 1 Li px 13 -2.327399 1 Li pz - Vector 51 Occ=0.000000D+00 E= 3.182775D-02 - MO Center= -3.6D-01, -1.4D+00, -5.3D-02, r^2= 3.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.481385D-02 + MO Center= -4.0D-01, -1.5D+00, -5.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 18.213702 7 Li s 73 -16.326336 5 Li s - 127 -7.664399 7 Li s 69 7.311537 5 Li s - 33 6.208917 2 H s 53 -5.967121 4 H s - 15 5.724359 1 Li px 17 -5.625819 1 Li pz - 132 3.277103 7 Li px 76 -2.897071 5 Li pz + 73 30.619495 5 Li s 131 -30.173042 7 Li s + 17 12.213246 1 Li pz 15 -12.001380 1 Li px + 69 -9.391129 5 Li s 127 9.354304 7 Li s + 33 -5.456655 2 H s 53 5.179362 4 H s + 74 -4.725493 5 Li px 134 4.728539 7 Li pz - Vector 52 Occ=0.000000D+00 E= 4.117278D-02 - MO Center= -1.0D+00, -2.8D+00, -1.1D+00, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 4.230466D-02 + MO Center= -1.3D+00, -2.5D+00, -1.3D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.012208 1 Li s 73 -12.017963 5 Li s - 131 -11.236150 7 Li s 10 -3.528451 1 Li s - 74 2.548368 5 Li px 134 2.439544 7 Li pz - 69 2.331647 5 Li s 127 2.134182 7 Li s - 76 -2.073985 5 Li pz 132 -1.960724 7 Li px + 14 26.854814 1 Li s 73 -13.811520 5 Li s + 131 -13.769884 7 Li s 10 -4.258291 1 Li s + 134 3.138687 7 Li pz 74 3.116198 5 Li px + 98 -2.811357 6 Li s 127 2.702153 7 Li s + 69 2.595912 5 Li s 76 -2.325524 5 Li pz - Vector 53 Occ=0.000000D+00 E= 4.366346D-02 - MO Center= -3.9D-01, -1.5D+00, -3.0D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.526027D-02 + MO Center= -1.3D+00, -5.8D-01, -1.3D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.310499 5 Li s 131 -27.383424 7 Li s - 17 11.768091 1 Li pz 15 -11.379371 1 Li px - 33 6.961560 2 H s 53 -6.658071 4 H s - 74 -4.262446 5 Li px 134 4.264691 7 Li pz - 76 3.327012 5 Li pz 132 -3.216539 7 Li px + 14 16.922025 1 Li s 73 -11.579869 5 Li s + 131 -11.311051 7 Li s 102 6.096715 6 Li s + 10 -4.318940 1 Li s 98 -3.002398 6 Li s + 74 2.656944 5 Li px 127 2.646552 7 Li s + 134 2.635720 7 Li pz 69 2.512249 5 Li s - Vector 54 Occ=0.000000D+00 E= 4.505051D-02 - MO Center= -1.5D+00, -8.5D-01, -1.5D+00, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 4.765521D-02 + MO Center= -3.1D-01, -1.8D+00, -2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.393293 1 Li s 131 -14.682464 7 Li s - 73 -13.396403 5 Li s 102 5.893121 6 Li s - 10 -5.434267 1 Li s 98 -3.609650 6 Li s - 134 3.400936 7 Li pz 69 3.330056 5 Li s - 127 3.231371 7 Li s 74 3.161666 5 Li px + 73 23.209721 5 Li s 131 -23.196660 7 Li s + 17 10.552726 1 Li pz 15 -10.374675 1 Li px + 33 8.231035 2 H s 53 -7.300318 4 H s + 134 3.776338 7 Li pz 74 -3.731317 5 Li px + 76 2.500757 5 Li pz 132 -2.425691 7 Li px - Vector 55 Occ=0.000000D+00 E= 5.627462D-02 - MO Center= -8.0D-02, -1.2D+00, -1.7D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.658512D-02 + MO Center= -9.3D-02, -1.2D+00, -9.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.313240 7 Li s 73 6.031243 5 Li s - 53 -5.722331 4 H s 33 5.404392 2 H s - 17 3.890583 1 Li pz 15 -3.855693 1 Li px - 11 1.812687 1 Li px 13 -1.684344 1 Li pz - 72 1.358463 5 Li pz 52 1.303178 4 H s + 73 8.695320 5 Li s 131 -8.384494 7 Li s + 33 5.763460 2 H s 53 -5.599428 4 H s + 17 5.014493 1 Li pz 15 -4.884556 1 Li px + 13 -1.692503 1 Li pz 11 1.639046 1 Li px + 72 1.303351 5 Li pz 99 1.290525 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.295773D-02 - MO Center= 3.9D-01, -1.4D+00, 7.6D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.285921D-02 + MO Center= 1.8D-01, -1.6D+00, 2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.299971 4 H s 33 9.456588 2 H s - 98 -9.487339 6 Li s 10 6.400326 1 Li s - 14 -6.267069 1 Li s 69 -5.127131 5 Li s - 73 4.022730 5 Li s 127 -3.995990 7 Li s - 131 3.268883 7 Li s 99 2.621708 6 Li px + 53 9.745735 4 H s 33 9.516005 2 H s + 98 -9.203726 6 Li s 14 -8.638602 1 Li s + 10 6.954021 1 Li s 127 -5.091050 7 Li s + 69 -4.750111 5 Li s 131 4.600087 7 Li s + 73 3.873420 5 Li s 101 2.628350 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.361412D-02 - MO Center= -8.5D-01, -1.5D+00, -8.9D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.422628D-02 + MO Center= -8.7D-01, -1.4D+00, -9.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.438523 5 Li s 127 7.673699 7 Li s - 131 -6.850941 7 Li s 33 -6.210957 2 H s - 11 4.983578 1 Li px 69 -4.900613 5 Li s - 17 3.412854 1 Li pz 15 -3.306309 1 Li px - 102 -3.287624 6 Li s 13 -3.265015 1 Li pz + 73 8.386592 5 Li s 131 -8.194439 7 Li s + 69 -7.367098 5 Li s 127 6.600911 7 Li s + 13 -5.102718 1 Li pz 11 4.654046 1 Li px + 17 3.668026 1 Li pz 15 -3.583765 1 Li px + 70 2.704723 5 Li px 130 -2.652357 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.480943D-02 - MO Center= -9.4D-01, -1.5D+00, -6.4D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.586107D-02 + MO Center= -7.2D-01, -1.5D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.051219 4 H s 102 8.189094 6 Li s - 131 -7.084063 7 Li s 33 7.020944 2 H s - 69 -5.371063 5 Li s 10 -5.054924 1 Li s - 13 -3.919316 1 Li pz 72 -2.027538 5 Li pz - 98 -1.924257 6 Li s 103 -1.654876 6 Li px + 33 8.982071 2 H s 53 8.265325 4 H s + 102 6.440043 6 Li s 10 -5.520991 1 Li s + 73 -3.383225 5 Li s 127 -3.047333 7 Li s + 11 -2.713549 1 Li px 98 -2.102655 6 Li s + 131 -1.967511 7 Li s 13 -1.713819 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.698371D-02 - MO Center= 3.5D-01, 2.5D+00, 5.0D-01, r^2= 1.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.208132D-02 + MO Center= 4.4D-01, 2.6D+00, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.274400 6 Li s 150 -3.316061 8 H s - 43 3.051189 3 H s 14 -2.373267 1 Li s - 149 2.187838 8 H s 42 -2.142370 3 H s - 73 -2.090011 5 Li s 127 -2.074108 7 Li s - 10 1.461520 1 Li s 103 -0.842887 6 Li px + 102 11.437458 6 Li s 14 -6.424750 1 Li s + 150 -3.615043 8 H s 43 3.246660 3 H s + 131 -2.599907 7 Li s 149 2.234265 8 H s + 42 -2.132276 3 H s 73 -2.034740 5 Li s + 103 -1.950967 6 Li px 105 -1.909786 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.470094D-02 - MO Center= -2.6D-01, -1.3D+00, -3.9D-01, r^2= 1.4D+01 + Vector 60 Occ=0.000000D+00 E= 9.439772D-02 + MO Center= -2.7D-01, -1.4D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.855186 4 H s 33 4.660741 2 H s - 127 -2.862377 7 Li s 69 2.766005 5 Li s - 73 -1.429487 5 Li s 131 0.984687 7 Li s - 128 -0.908280 7 Li px 13 0.869547 1 Li pz - 11 -0.856612 1 Li px 72 0.820721 5 Li pz + 33 6.355492 2 H s 53 -6.042943 4 H s + 69 4.487886 5 Li s 127 -4.482564 7 Li s + 13 1.943662 1 Li pz 11 -1.862590 1 Li px + 131 1.831285 7 Li s 73 -1.768951 5 Li s + 72 1.206478 5 Li pz 128 -1.145916 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.006143D-01 - MO Center= 2.1D-01, 5.1D-01, 2.2D-01, r^2= 2.0D+01 + Vector 61 Occ=0.000000D+00 E= 9.904292D-02 + MO Center= 2.0D-01, 5.4D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.849461 6 Li s 14 -2.809234 1 Li s - 150 -2.750211 8 H s 43 2.532744 3 H s - 10 -2.512214 1 Li s 98 2.311923 6 Li s - 149 1.541602 8 H s 42 -1.429047 3 H s - 32 1.097092 2 H s 131 -1.067845 7 Li s + 102 6.913096 6 Li s 14 -6.131388 1 Li s + 43 2.829768 3 H s 150 -2.810484 8 H s + 10 -2.479744 1 Li s 98 2.205422 6 Li s + 42 -1.508140 3 H s 149 1.508089 8 H s + 17 -1.014450 1 Li pz 99 -0.998796 6 Li px - Vector 62 Occ=0.000000D+00 E= 1.107891D-01 - MO Center= -6.1D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 1.055010D-01 + MO Center= -7.1D-01, -1.4D+00, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.473929 4 H s 33 5.974453 2 H s - 69 5.906041 5 Li s 127 -5.929696 7 Li s - 131 3.770872 7 Li s 73 -3.647613 5 Li s - 13 3.193549 1 Li pz 11 -3.072214 1 Li px - 17 -1.514397 1 Li pz 15 1.416270 1 Li px + 33 6.008487 2 H s 69 5.820269 5 Li s + 127 -5.843706 7 Li s 53 -5.728611 4 H s + 13 3.249901 1 Li pz 11 -3.123394 1 Li px + 73 -2.559960 5 Li s 131 2.502674 7 Li s + 130 1.411703 7 Li pz 97 -1.358829 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.258045D-01 - MO Center= -1.4D-01, -1.3D+00, -7.8D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.243144D-01 + MO Center= 9.5D-02, -1.4D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.292174 4 H s 33 5.074433 2 H s - 10 -2.976389 1 Li s 94 -2.113977 6 Li s - 14 1.549884 1 Li s 97 1.451667 6 Li pz - 95 1.427084 6 Li px 68 -1.374656 5 Li pz - 98 -1.351434 6 Li s 124 -1.323864 7 Li px + 53 5.832477 4 H s 33 4.335764 2 H s + 10 -2.696599 1 Li s 94 -2.094755 6 Li s + 97 1.712787 6 Li pz 68 -1.531492 5 Li pz + 14 1.451793 1 Li s 98 -1.418343 6 Li s + 95 1.372138 6 Li px 11 -1.271771 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.329879D-01 - MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.297456D-01 + MO Center= -3.4D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.638349 2 H s 53 -6.490766 4 H s - 95 1.425889 6 Li px 97 -1.391716 6 Li pz - 65 1.285483 5 Li s 123 -1.260883 7 Li s - 13 -1.237166 1 Li pz 124 -1.225896 7 Li px - 68 1.209064 5 Li pz 11 1.189334 1 Li px + 33 7.302025 2 H s 53 -5.296359 4 H s + 95 1.599765 6 Li px 13 -1.481622 1 Li pz + 123 -1.366620 7 Li s 124 -1.373302 7 Li px + 97 -1.133000 6 Li pz 11 1.057961 1 Li px + 32 1.021615 2 H s 65 0.987802 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.394759D-01 - MO Center= -6.0D-01, -1.4D+00, -6.3D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.409898D-01 + MO Center= -7.0D-01, -1.4D+00, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.127081 1 Li s 33 2.393419 2 H s - 53 2.126553 4 H s 73 -1.297586 5 Li s - 98 -1.283567 6 Li s 131 -1.222270 7 Li s - 10 -1.094718 1 Li s 127 -0.647549 7 Li s - 9 -0.550024 1 Li pz 7 -0.544219 1 Li px + 14 3.011652 1 Li s 53 2.861779 4 H s + 33 2.189477 2 H s 10 -1.704538 1 Li s + 102 -1.193740 6 Li s 131 -0.924980 7 Li s + 98 -0.860861 6 Li s 73 -0.757162 5 Li s + 69 -0.682279 5 Li s 13 -0.667782 1 Li pz - Vector 66 Occ=0.000000D+00 E= 1.534711D-01 - MO Center= -6.9D-01, -1.2D+00, -6.1D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.525504D-01 + MO Center= -5.9D-01, -1.3D+00, -7.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.269943 6 Li s 33 -2.343797 2 H s - 53 -2.213984 4 H s 98 2.081408 6 Li s - 73 -1.450741 5 Li s 131 -1.412137 7 Li s - 10 -0.918390 1 Li s 145 -0.909389 7 Li dyz - 84 -0.886185 5 Li dxy 94 0.670408 6 Li s + 102 2.087349 6 Li s 33 -1.554433 2 H s + 53 -1.447218 4 H s 98 1.273745 6 Li s + 84 -1.087250 5 Li dxy 145 -1.056250 7 Li dyz + 73 -0.899594 5 Li s 131 -0.866686 7 Li s + 10 -0.554251 1 Li s 94 0.497002 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.796198D-01 - MO Center= -3.4D-01, -1.2D+00, -3.9D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769387D-01 + MO Center= -2.6D-01, -1.2D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.698287 6 Li s 14 -3.528870 1 Li s - 98 -1.656661 6 Li s 10 1.380092 1 Li s - 53 1.222514 4 H s 33 1.113236 2 H s - 87 -0.944826 5 Li dyz 142 -0.920092 7 Li dxy - 103 -0.823905 6 Li px 105 -0.818212 6 Li pz + 102 3.182043 6 Li s 14 -2.122142 1 Li s + 98 -1.165291 6 Li s 87 -1.049198 5 Li dyz + 10 1.043438 1 Li s 142 -0.922758 7 Li dxy + 145 0.733503 7 Li dyz 33 0.681270 2 H s + 84 0.657875 5 Li dxy 116 -0.630368 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.874326D-01 - MO Center= 1.2D-01, -1.1D+00, 2.1D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.856193D-01 + MO Center= 1.5D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.024827 6 Li dyz 113 1.015673 6 Li dxy - 142 0.829568 7 Li dxy 87 -0.787544 5 Li dyz - 33 0.760036 2 H s 53 -0.747669 4 H s - 32 0.596705 2 H s 52 -0.594985 4 H s - 145 0.448037 7 Li dyz 84 -0.429331 5 Li dxy + 113 1.095628 6 Li dxy 116 -1.038210 6 Li dyz + 142 0.954715 7 Li dxy 87 -0.799715 5 Li dyz + 53 -0.566642 4 H s 33 0.548863 2 H s + 84 -0.468677 5 Li dxy 32 0.465794 2 H s + 52 -0.426240 4 H s 145 0.371201 7 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.041547D-01 - MO Center= -7.8D-02, -1.3D+00, -1.5D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 2.018653D-01 + MO Center= -2.0D-01, -1.3D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.238519 2 H s 53 3.241026 4 H s - 69 -2.751704 5 Li s 127 -2.611007 7 Li s - 94 -1.952964 6 Li s 10 1.637420 1 Li s - 102 1.325491 6 Li s 114 1.143950 6 Li dxz - 95 1.103562 6 Li px 97 1.105626 6 Li pz + 127 2.349341 7 Li s 69 2.212255 5 Li s + 33 -1.762714 2 H s 53 -1.538429 4 H s + 14 -1.529564 1 Li s 94 1.378838 6 Li s + 10 -1.185792 1 Li s 143 -1.094147 7 Li dxz + 85 -1.039133 5 Li dxz 114 -0.974551 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.148250D-01 - MO Center= -2.0D-01, -1.5D+00, -3.4D-01, r^2= 1.8D+01 + Vector 70 Occ=0.000000D+00 E= 2.146901D-01 + MO Center= -1.9D-01, -1.5D+00, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.656866 4 H s 33 11.127993 2 H s - 98 -10.224655 6 Li s 102 3.704876 6 Li s - 94 -3.443643 6 Li s 14 -3.411081 1 Li s - 6 -2.654455 1 Li s 65 -2.510505 5 Li s - 123 -2.362332 7 Li s 68 -2.147415 5 Li pz + 33 12.313137 2 H s 53 11.102839 4 H s + 98 -10.840490 6 Li s 102 4.747575 6 Li s + 94 -3.816218 6 Li s 14 -3.072238 1 Li s + 6 -2.740803 1 Li s 123 -2.548835 7 Li s + 124 -2.303873 7 Li px 127 -2.285123 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.262365D-01 - MO Center= 3.6D-01, -1.1D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.225532D-01 + MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.640718 1 Li s 98 -4.406395 6 Li s - 73 -3.499928 5 Li s 131 -1.812866 7 Li s - 52 1.732455 4 H s 53 1.593314 4 H s - 127 1.566004 7 Li s 33 1.459762 2 H s - 15 1.246421 1 Li px 99 1.186936 6 Li px + 14 5.388115 1 Li s 98 -2.647210 6 Li s + 131 -2.597286 7 Li s 73 -1.933239 5 Li s + 69 1.875770 5 Li s 127 1.646841 7 Li s + 32 1.335481 2 H s 115 1.324091 6 Li dyy + 10 -1.084020 1 Li s 72 1.064031 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.283895D-01 - MO Center= -8.0D-01, -1.5D+00, -5.7D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.300761D-01 + MO Center= -5.9D-01, -1.4D+00, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.033966 7 Li s 73 -4.665534 5 Li s - 17 -3.542511 1 Li pz 15 3.158060 1 Li px - 53 -1.855070 4 H s 14 -1.599459 1 Li s - 33 1.306442 2 H s 134 -1.106748 7 Li pz - 69 -1.002281 5 Li s 32 -0.986794 2 H s + 73 7.414161 5 Li s 131 -7.043377 7 Li s + 15 -4.505575 1 Li px 17 4.495316 1 Li pz + 74 -1.462876 5 Li px 134 1.435508 7 Li pz + 127 -1.372839 7 Li s 69 1.266937 5 Li s + 52 -1.152689 4 H s 101 0.936449 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.432095D-01 - MO Center= -2.9D-01, -1.2D+00, -3.2D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.412971D-01 + MO Center= -5.3D-01, -1.3D+00, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.225043 4 H s 33 5.185908 2 H s - 69 2.851303 5 Li s 127 -2.841007 7 Li s - 52 -2.154564 4 H s 32 2.097116 2 H s - 68 1.458027 5 Li pz 124 -1.415869 7 Li px - 95 1.368813 6 Li px 65 1.359367 5 Li s + 53 5.362662 4 H s 33 -4.779075 2 H s + 69 -2.457017 5 Li s 127 2.454842 7 Li s + 32 -1.629285 2 H s 52 1.608533 4 H s + 97 1.305198 6 Li pz 68 -1.219449 5 Li pz + 128 1.189808 7 Li px 88 -1.146598 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.566362D-01 - MO Center= -7.5D-01, -1.7D+00, -6.3D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.622643D-01 + MO Center= -1.4D-01, -1.4D+00, -1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.845500 2 H s 53 -4.721453 4 H s - 32 3.463846 2 H s 52 -3.103283 4 H s - 95 1.942190 6 Li px 97 -1.732451 6 Li pz - 124 -1.644087 7 Li px 68 1.539946 5 Li pz - 123 -1.381384 7 Li s 65 1.351588 5 Li s + 102 2.592954 6 Li s 14 -2.001547 1 Li s + 25 -1.501770 1 Li dxy 28 -1.412837 1 Li dyz + 113 -1.394786 6 Li dxy 116 -1.371642 6 Li dyz + 53 -1.122234 4 H s 52 -1.057592 4 H s + 32 -1.038996 2 H s 33 -0.928939 2 H s - Vector 75 Occ=0.000000D+00 E= 2.614985D-01 - MO Center= -1.4D-01, -1.4D+00, -1.9D-01, r^2= 9.5D+00 + Vector 75 Occ=0.000000D+00 E= 2.628405D-01 + MO Center= -7.7D-01, -1.7D+00, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.138231 6 Li s 14 -2.762151 1 Li s - 53 -1.473089 4 H s 52 -1.389703 4 H s - 113 -1.249363 6 Li dxy 116 -1.183426 6 Li dyz - 25 -1.135440 1 Li dxy 28 -1.062703 1 Li dyz - 27 -0.862386 1 Li dyy 32 -0.844610 2 H s + 33 4.859085 2 H s 53 -4.713730 4 H s + 32 3.310588 2 H s 52 -3.143708 4 H s + 97 -1.872133 6 Li pz 95 1.770837 6 Li px + 124 -1.560049 7 Li px 68 1.504237 5 Li pz + 9 -1.392531 1 Li pz 123 -1.276137 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.885315D-01 - MO Center= -2.4D-01, -1.4D+00, -5.5D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.881463D-01 + MO Center= -3.1D-01, -1.4D+00, 5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.597948 4 H s 52 5.262993 4 H s - 33 5.078446 2 H s 10 -4.764899 1 Li s - 32 4.246505 2 H s 94 -4.012907 6 Li s - 65 -3.298490 5 Li s 68 -3.205418 5 Li pz - 123 -2.650125 7 Li s 69 -2.600102 5 Li s + 33 6.656281 2 H s 32 5.481924 2 H s + 94 -4.699585 6 Li s 10 -3.965832 1 Li s + 53 3.739411 4 H s 52 3.481339 4 H s + 95 3.342186 6 Li px 123 -3.152844 7 Li s + 124 -3.124957 7 Li px 127 -2.587350 7 Li s - Vector 77 Occ=0.000000D+00 E= 2.943500D-01 - MO Center= -7.8D-01, -1.5D+00, -5.6D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.915884D-01 + MO Center= -6.6D-01, -1.3D+00, -8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.111843 2 H s 53 -7.025113 4 H s - 32 5.350638 2 H s 52 -4.348787 4 H s - 95 3.403798 6 Li px 124 -2.921849 7 Li px - 127 -2.478973 7 Li s 123 -2.435443 7 Li s - 97 -2.363253 6 Li pz 68 2.321533 5 Li pz + 53 6.549117 4 H s 33 -5.131765 2 H s + 52 4.428027 4 H s 32 -3.089203 2 H s + 97 2.961548 6 Li pz 131 2.771039 7 Li s + 73 -2.385114 5 Li s 68 -2.230093 5 Li pz + 9 2.031072 1 Li pz 17 -1.815658 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.009499D-01 - MO Center= 1.0D-01, -1.0D+00, 1.4D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.984828D-01 + MO Center= -3.2D-02, -1.2D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.198985 1 Li s 102 -10.297761 6 Li s - 10 -4.679785 1 Li s 94 4.477000 6 Li s - 6 -4.186610 1 Li s 97 -4.082548 6 Li pz - 9 -3.952491 1 Li pz 7 -3.630585 1 Li px - 95 -3.552838 6 Li px 131 -3.477038 7 Li s + 14 17.317978 1 Li s 102 -11.015441 6 Li s + 10 -5.395860 1 Li s 6 -4.579520 1 Li s + 7 -4.242878 1 Li px 9 -3.858578 1 Li pz + 94 3.758047 6 Li s 95 -3.702783 6 Li px + 97 -3.404261 6 Li pz 73 -3.278298 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.116153D-01 - MO Center= -4.8D-01, -1.4D+00, -5.6D-01, r^2= 1.6D+01 + Vector 79 Occ=0.000000D+00 E= 3.136758D-01 + MO Center= -3.9D-01, -1.5D+00, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.690938 4 H s 33 6.549976 2 H s - 73 -5.638679 5 Li s 131 5.147002 7 Li s - 69 4.971871 5 Li s 127 -4.837074 7 Li s - 32 3.916000 2 H s 52 -3.818201 4 H s - 65 3.461271 5 Li s 123 -3.281165 7 Li s + 53 -9.450579 4 H s 33 8.836239 2 H s + 69 5.911756 5 Li s 127 -5.694694 7 Li s + 52 -5.280820 4 H s 32 4.879574 2 H s + 131 4.085959 7 Li s 65 3.951434 5 Li s + 123 -3.766887 7 Li s 68 3.719317 5 Li pz - Vector 80 Occ=0.000000D+00 E= 3.405330D-01 - MO Center= -4.3D-01, 1.5D-02, -2.9D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.400521D-01 + MO Center= -2.1D-01, 5.7D-01, -3.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.946697 1 Li s 131 -4.931170 7 Li s - 73 -4.643383 5 Li s 123 3.229122 7 Li s - 10 -3.154945 1 Li s 33 -3.117053 2 H s - 65 3.099334 5 Li s 53 -2.958736 4 H s - 127 2.918515 7 Li s 69 2.782242 5 Li s + 14 10.247286 1 Li s 73 -4.864354 5 Li s + 131 -4.539655 7 Li s 53 -4.008209 4 H s + 33 -3.581193 2 H s 65 3.253483 5 Li s + 69 3.076443 5 Li s 123 3.039382 7 Li s + 127 2.784295 7 Li s 10 -2.645818 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.609305D-01 - MO Center= -7.8D-01, -1.4D+00, -8.0D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.578568D-01 + MO Center= 2.4D-01, 1.4D+00, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.028262 4 H s 33 3.686621 2 H s - 14 -3.510486 1 Li s 131 1.910593 7 Li s - 6 1.822298 1 Li s 69 -1.633602 5 Li s - 127 -1.554447 7 Li s 10 1.465895 1 Li s - 73 1.422075 5 Li s 94 1.366879 6 Li s + 102 10.121240 6 Li s 131 -5.628852 7 Li s + 73 -5.534906 5 Li s 10 -2.712327 1 Li s + 98 -1.834142 6 Li s 26 1.823796 1 Li dxz + 103 -1.668060 6 Li px 14 1.632204 1 Li s + 65 1.621291 5 Li s 105 -1.616589 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.615349D-01 - MO Center= 2.4D-01, 2.2D+00, 3.3D-01, r^2= 2.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.601824D-01 + MO Center= -8.5D-01, -1.4D+00, -8.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.137130 6 Li s 131 -6.100834 7 Li s - 73 -5.724376 5 Li s 98 -2.930275 6 Li s - 14 -2.586664 1 Li s 103 -2.538303 6 Li px - 105 -2.465639 6 Li pz 53 2.430497 4 H s - 33 2.244385 2 H s 26 1.750213 1 Li dxz + 33 4.069751 2 H s 53 3.811588 4 H s + 102 3.286941 6 Li s 14 -2.669014 1 Li s + 98 -1.797272 6 Li s 6 1.711171 1 Li s + 127 -1.180701 7 Li s 69 -1.142568 5 Li s + 112 -1.110235 6 Li dxx 27 -1.102395 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 3.778401D-01 - MO Center= -1.7D-01, -1.3D+00, -4.4D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.761319D-01 + MO Center= -3.4D-01, -1.2D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.072946 1 Li s 73 -4.609862 5 Li s - 131 -3.538079 7 Li s 94 -3.092146 6 Li s - 98 -2.124090 6 Li s 115 1.385830 6 Li dyy - 102 1.200867 6 Li s 112 1.131646 6 Li dxx - 117 1.112807 6 Li dzz 66 -1.046552 5 Li px + 14 6.787009 1 Li s 131 -4.610921 7 Li s + 73 -3.678221 5 Li s 94 -3.114025 6 Li s + 98 -2.229542 6 Li s 102 1.662456 6 Li s + 115 1.512645 6 Li dyy 126 -1.183866 7 Li pz + 117 1.159368 6 Li dzz 112 1.143377 6 Li dxx - Vector 84 Occ=0.000000D+00 E= 3.803301D-01 - MO Center= -4.1D-01, -1.1D+00, -1.7D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.811113D-01 + MO Center= -1.0D-01, -1.2D+00, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.924029 7 Li s 73 10.597091 5 Li s - 53 -4.559710 4 H s 33 4.406402 2 H s - 17 4.302739 1 Li pz 15 -4.178083 1 Li px - 123 2.594552 7 Li s 65 -2.547842 5 Li s - 88 1.961658 5 Li dzz 141 -1.922016 7 Li dxx + 73 11.764454 5 Li s 131 -11.449390 7 Li s + 53 -4.992039 4 H s 33 4.861147 2 H s + 17 4.828888 1 Li pz 15 -4.803690 1 Li px + 65 -2.554220 5 Li s 123 2.560870 7 Li s + 32 2.073273 2 H s 52 -2.038269 4 H s - Vector 85 Occ=0.000000D+00 E= 3.897703D-01 - MO Center= 2.3D-01, -6.6D-01, 1.0D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.888698D-01 + MO Center= 3.4D-02, -9.7D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.559646 1 Li s 96 1.002550 6 Li py - 33 0.950644 2 H s 92 -0.888689 6 Li py - 131 -0.674610 7 Li s 66 -0.663632 5 Li px - 126 -0.651209 7 Li pz 53 0.629131 4 H s - 100 -0.630232 6 Li py 52 -0.577857 4 H s + 14 1.942442 1 Li s 53 1.138640 4 H s + 33 1.018691 2 H s 96 0.942197 6 Li py + 126 -0.835736 7 Li pz 66 -0.810273 5 Li px + 92 -0.785439 6 Li py 131 -0.667327 7 Li s + 100 -0.583384 6 Li py 102 -0.579698 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.926269D-01 - MO Center= 9.4D-03, -1.1D+00, -5.4D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.903568D-01 + MO Center= 2.3D-02, -7.6D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.542819 6 Li s 14 -3.036513 1 Li s - 94 -1.307684 6 Li s 98 -0.835523 6 Li s - 66 0.818726 5 Li px 6 0.806708 1 Li s - 17 -0.776653 1 Li pz 105 -0.759852 6 Li pz - 114 -0.750198 6 Li dxz 10 0.725064 1 Li s + 102 4.204106 6 Li s 14 -2.656442 1 Li s + 94 -1.329880 6 Li s 73 -1.238744 5 Li s + 33 -1.001183 2 H s 17 -0.966112 1 Li pz + 105 -0.907078 6 Li pz 115 0.790432 6 Li dyy + 103 -0.770239 6 Li px 66 0.734338 5 Li px - Vector 87 Occ=0.000000D+00 E= 3.953852D-01 - MO Center= -1.3D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.931552D-01 + MO Center= -1.3D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.647541 4 H s 33 -2.359949 2 H s - 131 1.794873 7 Li s 73 -1.532214 5 Li s - 11 -0.862957 1 Li px 141 0.791774 7 Li dxx - 88 -0.776830 5 Li dzz 15 0.765992 1 Li px - 31 -0.739523 2 H s 13 0.731657 1 Li pz + 33 2.843889 2 H s 53 -2.242550 4 H s + 131 -1.985413 7 Li s 73 1.644646 5 Li s + 141 -0.866413 7 Li dxx 11 0.847591 1 Li px + 13 -0.771690 1 Li pz 15 -0.766103 1 Li px + 99 0.762377 6 Li px 31 0.756917 2 H s - Vector 88 Occ=0.000000D+00 E= 4.052355D-01 - MO Center= 4.3D-01, -1.1D+00, -4.8D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.068034D-01 + MO Center= -3.4D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.487560 4 H s 33 3.417524 2 H s - 26 2.235597 1 Li dxz 95 2.125186 6 Li px - 97 1.976370 6 Li pz 112 -1.893530 6 Li dxx - 117 -1.861117 6 Li dzz 7 1.763586 1 Li px - 9 1.572417 1 Li pz 114 -1.557937 6 Li dxz + 53 2.889617 4 H s 33 2.848503 2 H s + 26 1.915710 1 Li dxz 97 1.806140 6 Li pz + 95 1.782020 6 Li px 117 -1.621847 6 Li dzz + 112 -1.602531 6 Li dxx 7 1.505014 1 Li px + 9 1.509540 1 Li pz 114 -1.418488 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.070025D-01 - MO Center= -1.1D+00, -1.1D+00, -1.5D-01, r^2= 1.6D+01 + Vector 89 Occ=0.000000D+00 E= 4.081106D-01 + MO Center= -2.7D-01, -1.2D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.088289 7 Li py 53 1.029943 4 H s - 97 0.986194 6 Li pz 67 -0.933915 5 Li py - 121 -0.881941 7 Li py 52 0.789620 4 H s - 129 -0.733962 7 Li py 131 0.724330 7 Li s - 63 0.717069 5 Li py 69 -0.714323 5 Li s + 67 1.196374 5 Li py 125 -1.011332 7 Li py + 63 -0.943980 5 Li py 121 0.789777 7 Li py + 71 -0.765979 5 Li py 131 -0.674528 7 Li s + 73 0.668670 5 Li s 129 0.638302 7 Li py + 95 0.608018 6 Li px 127 -0.595801 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.156226D-01 - MO Center= 5.2D-02, -1.3D+00, 2.3D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.142971D-01 + MO Center= 1.7D-01, -1.4D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.660581 6 Li s 26 -2.450625 1 Li dxz - 53 -1.852440 4 H s 97 -1.788593 6 Li pz - 7 -1.778605 1 Li px 95 -1.700551 6 Li px - 96 -1.695171 6 Li py 33 -1.676557 2 H s - 117 1.673749 6 Li dzz 112 1.662317 6 Li dxx + 33 3.032044 2 H s 26 2.870419 1 Li dxz + 53 2.725276 4 H s 95 2.618059 6 Li px + 97 2.371005 6 Li pz 112 -2.255581 6 Li dxx + 7 2.153705 1 Li px 117 -2.161668 6 Li dzz + 9 2.150294 1 Li pz 114 -2.096604 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.276393D-01 - MO Center= -4.5D-01, -1.4D+00, -2.7D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.287599D-01 + MO Center= -2.9D-01, -1.4D+00, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.474907 2 H s 53 -3.955986 4 H s - 95 2.931952 6 Li px 32 2.823556 2 H s - 52 -2.556457 4 H s 97 -2.518730 6 Li pz - 131 2.137479 7 Li s 73 -2.020425 5 Li s - 126 1.641162 7 Li pz 127 -1.576834 7 Li s + 33 4.841664 2 H s 53 -4.748659 4 H s + 97 -3.096466 6 Li pz 73 -2.950736 5 Li s + 32 2.825944 2 H s 131 2.805363 7 Li s + 52 -2.745752 4 H s 95 2.746273 6 Li px + 69 2.061938 5 Li s 127 -1.983676 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.458313D-01 - MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 8.0D+00 + Vector 92 Occ=0.000000D+00 E= 4.475595D-01 + MO Center= -8.9D-01, -1.0D+00, -9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.931697 4 H s 33 2.612969 2 H s - 26 -1.771875 1 Li dxz 98 -1.629063 6 Li s - 8 1.552435 1 Li py 102 1.358813 6 Li s - 68 -1.303881 5 Li pz 124 -1.240996 7 Li px - 12 -1.130129 1 Li py 88 -1.131210 5 Li dzz + 53 3.628368 4 H s 33 3.527741 2 H s + 26 -2.560290 1 Li dxz 98 -2.196999 6 Li s + 68 -1.838882 5 Li pz 102 1.810898 6 Li s + 124 -1.746073 7 Li px 88 -1.639092 5 Li dzz + 141 -1.554483 7 Li dxx 8 1.509937 1 Li py - Vector 93 Occ=0.000000D+00 E= 4.567982D-01 - MO Center= -7.1D-01, -1.4D+00, -6.8D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.554165D-01 + MO Center= -7.8D-01, -1.6D+00, -8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.693834 4 H s 33 6.129095 2 H s - 98 -4.099183 6 Li s 26 -3.359341 1 Li dxz - 68 -3.315589 5 Li pz 124 -3.191859 7 Li px - 52 3.027219 4 H s 88 -2.948187 5 Li dzz - 141 -2.869924 7 Li dxx 32 2.588309 2 H s + 53 5.959439 4 H s 33 5.804001 2 H s + 98 -4.089490 6 Li s 26 -3.368407 1 Li dxz + 68 -2.967953 5 Li pz 124 -2.840027 7 Li px + 88 -2.677485 5 Li dzz 141 -2.560649 7 Li dxx + 32 2.349964 2 H s 52 2.358959 4 H s - Vector 94 Occ=0.000000D+00 E= 4.591542D-01 - MO Center= 7.7D-01, 4.1D+00, 8.0D-01, r^2= 3.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.631959D-01 + MO Center= 7.0D-01, 4.2D+00, 7.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.964737 7 Li s 73 1.813584 5 Li s - 53 0.852353 4 H s 15 -0.564059 1 Li px - 17 0.527139 1 Li pz 33 0.495523 2 H s - 98 -0.408450 6 Li s 47 -0.401190 3 H px - 49 0.402534 3 H pz 154 -0.401923 8 H px + 131 -2.228405 7 Li s 73 2.175431 5 Li s + 17 0.645509 1 Li pz 15 -0.631771 1 Li px + 52 -0.614080 4 H s 9 -0.598022 1 Li pz + 32 0.600039 2 H s 7 0.553709 1 Li px + 13 0.437310 1 Li pz 11 -0.422791 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.795290D-01 - MO Center= -8.0D-01, -1.6D+00, -1.0D+00, r^2= 7.9D+00 + Vector 95 Occ=0.000000D+00 E= 4.757312D-01 + MO Center= -9.3D-01, -1.4D+00, -8.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.946532 2 H s 52 -4.956367 4 H s - 73 -4.501878 5 Li s 131 4.469479 7 Li s - 7 4.276976 1 Li px 9 -3.612986 1 Li pz - 33 3.483708 2 H s 127 -3.383459 7 Li s - 53 -3.276782 4 H s 69 3.220623 5 Li s + 73 6.042970 5 Li s 131 -5.953264 7 Li s + 32 -5.073570 2 H s 52 5.024040 4 H s + 9 4.228582 1 Li pz 33 -3.866095 2 H s + 69 -3.868611 5 Li s 127 3.866803 7 Li s + 7 -3.760046 1 Li px 53 3.636554 4 H s - Vector 96 Occ=0.000000D+00 E= 4.915326D-01 - MO Center= -6.6D-01, -1.2D+00, -4.7D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.942238D-01 + MO Center= -4.1D-01, -9.1D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.867342 1 Li dzz 9 3.642331 1 Li pz - 24 3.631478 1 Li dxx 32 -3.284219 2 H s - 102 3.147174 6 Li s 7 2.763755 1 Li px - 97 2.758126 6 Li pz 33 -2.319611 2 H s - 95 2.199888 6 Li px 98 2.157958 6 Li s + 98 -3.955790 6 Li s 53 3.727943 4 H s + 33 3.385869 2 H s 24 -3.339545 1 Li dxx + 29 -3.279982 1 Li dzz 7 -3.183461 1 Li px + 52 2.944169 4 H s 9 -2.902240 1 Li pz + 32 2.501694 2 H s 94 -2.484913 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.056067D-01 - MO Center= 7.3D-01, 3.4D+00, 7.5D-01, r^2= 8.1D+00 + Vector 97 Occ=0.000000D+00 E= 4.976416D-01 + MO Center= 5.1D-01, 3.0D+00, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.974814 6 Li s 53 -5.575436 4 H s - 33 -5.223631 2 H s 102 -2.625091 6 Li s - 52 -1.613102 4 H s 99 -1.581347 6 Li px - 101 -1.545349 6 Li pz 94 1.512210 6 Li s - 32 -1.490184 2 H s 68 1.374415 5 Li pz + 98 3.772332 6 Li s 33 -3.358935 2 H s + 53 -3.185950 4 H s 102 -2.806954 6 Li s + 24 -1.942450 1 Li dxx 29 -1.918970 1 Li dzz + 95 -1.521492 6 Li px 6 1.434909 1 Li s + 7 -1.420926 1 Li px 97 -1.424872 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.291762D-01 + MO Center= 4.5D-01, 7.8D-01, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.833517 2 H s 53 4.771002 4 H s + 32 4.169154 2 H s 52 4.064610 4 H s + 98 -3.610497 6 Li s 117 -2.763549 6 Li dzz + 97 2.595671 6 Li pz 112 -2.527041 6 Li dxx + 42 2.301888 3 H s 95 2.228276 6 Li px + + Vector 99 Occ=0.000000D+00 E= 5.321742D-01 + MO Center= -3.4D-01, -1.2D+00, -3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.779419 5 Li s 131 -2.668162 7 Li s + 123 -2.496423 7 Li s 9 -2.435169 1 Li pz + 68 -2.412589 5 Li pz 88 -2.372097 5 Li dzz + 65 2.287980 5 Li s 141 2.283949 7 Li dxx + 124 2.249470 7 Li px 7 2.155997 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.370449D-01 + MO Center= 4.6D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.989181 6 Li s 53 4.716995 4 H s + 33 4.617154 2 H s 14 -4.405872 1 Li s + 52 3.874697 4 H s 32 3.681670 2 H s + 149 3.044168 8 H s 42 -2.883128 3 H s + 98 -2.536747 6 Li s 150 -2.539790 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.080479D-01 + MO Center= 1.2D-01, -1.6D+00, 9.9D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.061906 4 H s 32 7.984562 2 H s + 97 -3.169836 6 Li pz 95 3.045970 6 Li px + 123 -2.609501 7 Li s 65 2.544573 5 Li s + 68 2.541528 5 Li pz 124 -2.419316 7 Li px + 33 1.978557 2 H s 117 1.640186 6 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.264169D-01 + MO Center= -5.4D-02, -1.6D+00, 4.9D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.169776 2 H s 52 6.705837 4 H s + 94 -5.294341 6 Li s 6 -3.413609 1 Li s + 124 -2.922949 7 Li px 68 -2.855131 5 Li pz + 95 2.461211 6 Li px 97 2.353163 6 Li pz + 24 2.244225 1 Li dxx 29 2.207247 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 6.726970D-01 + MO Center= 7.3D-03, -1.3D+00, 2.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.574712 2 H s 52 -2.411557 4 H s + 73 1.669996 5 Li s 131 -1.636291 7 Li s + 123 -0.971082 7 Li s 65 0.894436 5 Li s + 95 0.893638 6 Li px 97 -0.875089 6 Li pz + 17 0.843192 1 Li pz 15 -0.820491 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.069882D-01 + MO Center= 3.5D-02, -1.3D+00, -3.2D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.290630 2 H s 52 2.242533 4 H s + 94 -2.008994 6 Li s 14 -1.316531 1 Li s + 68 -1.006143 5 Li pz 124 -0.984992 7 Li px + 97 0.960374 6 Li pz 95 0.945348 6 Li px + 53 0.913495 4 H s 33 0.901729 2 H s + + Vector 105 Occ=0.000000D+00 E= 7.586921D-01 + MO Center= -3.7D-01, -1.5D+00, -3.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.924013 2 H s 52 -2.645047 4 H s + 9 -1.823379 1 Li pz 7 1.801850 1 Li px + 24 1.421428 1 Li dxx 29 -1.331514 1 Li dzz + 95 0.938646 6 Li px 57 0.883941 4 H px + 39 -0.877723 2 H pz 97 -0.826513 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.107484D-01 + MO Center= 2.3D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.081438 2 H s 95 1.020551 6 Li px + 112 -1.023615 6 Li dxx 117 1.022620 6 Li dzz + 32 0.993244 2 H s 97 -0.987480 6 Li pz + 52 -0.948951 4 H s 53 -0.915429 4 H s + 59 -0.816510 4 H pz 37 0.793947 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.186665D-01 + MO Center= -1.4D-01, -1.1D+00, -1.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.382602 4 H s 6 2.342588 1 Li s + 32 -2.326789 2 H s 33 1.731406 2 H s + 53 1.667394 4 H s 98 -1.576373 6 Li s + 102 1.547179 6 Li s 7 1.168684 1 Li px + 9 1.115161 1 Li pz 14 -1.113907 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.294265D-01 + MO Center= 7.1D-01, 4.1D+00, 7.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.134072 6 Li s 98 -1.339471 6 Li s + 131 -0.940619 7 Li s 33 0.925739 2 H s + 53 0.925287 4 H s 73 -0.889682 5 Li s + 148 -0.738796 8 H s 41 -0.720701 3 H s + 32 -0.693749 2 H s 52 -0.689241 4 H s + + Vector 109 Occ=0.000000D+00 E= 8.513357D-01 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844538 3 H px 49 -0.848446 3 H pz + 154 -0.844194 8 H px 156 0.847714 8 H pz + 73 -0.239039 5 Li s 131 0.230470 7 Li s + 32 0.143618 2 H s 33 0.138141 2 H s + 52 -0.135480 4 H s 53 -0.120483 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.526021D-01 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.191084 3 H py 155 -1.195566 8 H py + 98 -0.489460 6 Li s 14 -0.447990 1 Li s + 10 0.356750 1 Li s 33 0.348775 2 H s + 53 0.348800 4 H s 73 0.324145 5 Li s + 131 0.314742 7 Li s 94 -0.290218 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.894989D-01 + MO Center= -1.5D-01, -1.3D+00, -5.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.594852 7 Li s 65 1.484692 5 Li s + 94 -1.221969 6 Li s 33 -1.021513 2 H s + 115 1.015209 6 Li dyy 127 1.016620 7 Li s + 53 -1.005136 4 H s 69 0.929462 5 Li s + 98 -0.893620 6 Li s 37 0.708030 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.116234D+00 + MO Center= -3.9D-01, -1.3D+00, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.970850 5 Li dxy 139 -0.867276 7 Li dyz + 81 0.669251 5 Li dyz 136 -0.630448 7 Li dxy + 110 -0.494403 6 Li dyz 84 -0.440724 5 Li dxy + 107 0.409383 6 Li dxy 145 0.396736 7 Li dyz + 137 0.376979 7 Li dxz 52 -0.314403 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.121748D+00 + MO Center= -4.6D-01, -1.3D+00, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.949448 7 Li dyz 78 0.939572 5 Li dxy + 6 0.852338 1 Li s 14 -0.796349 1 Li s + 53 -0.765671 4 H s 102 0.625349 6 Li s + 107 -0.622029 6 Li dxy 110 -0.610246 6 Li dyz + 136 0.595582 7 Li dxy 33 -0.569805 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.127713D+00 + MO Center= -1.9D+00, -1.3D+00, 8.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.625000 6 Li s 33 -1.464905 2 H s + 98 1.315173 6 Li s 102 -1.038163 6 Li s + 73 0.986683 5 Li s 137 0.915872 7 Li dxz + 32 -0.820866 2 H s 139 0.793444 7 Li dyz + 95 -0.781344 6 Li px 140 0.673505 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.129647D+00 + MO Center= 7.0D-01, -1.3D+00, -2.0D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.669887 4 H s 131 -1.556769 7 Li s + 33 -1.240576 2 H s 73 1.216390 5 Li s + 79 -1.057827 5 Li dxz 78 -0.831261 5 Li dxy + 52 0.759838 4 H s 97 0.705648 6 Li pz + 85 0.692182 5 Li dxz 137 0.604495 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.136297D+00 + MO Center= 5.3D-01, -1.3D+00, 3.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.192529 6 Li dyz 107 1.114687 6 Li dxy + 102 1.108765 6 Li s 53 0.904091 4 H s + 94 -0.814986 6 Li s 78 0.742360 5 Li dxy + 33 0.725422 2 H s 116 -0.720173 6 Li dyz + 139 0.693041 7 Li dyz 113 -0.687034 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.144782D+00 + MO Center= -2.1D-01, -1.3D+00, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.389694 1 Li s 14 -2.963376 1 Li s + 94 1.852136 6 Li s 10 1.688265 1 Li s + 73 1.560986 5 Li s 131 1.359965 7 Li s + 27 -1.101602 1 Li dyy 33 -1.085018 2 H s + 79 -0.850673 5 Li dxz 85 0.730344 5 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.147578D+00 + MO Center= 4.8D-01, -1.3D+00, -2.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.227506 1 Li s 94 -3.323886 6 Li s + 14 -2.870585 1 Li s 65 -2.213009 5 Li s + 33 2.116628 2 H s 123 -2.016068 7 Li s + 98 -1.776662 6 Li s 102 1.751310 6 Li s + 27 -1.316815 1 Li dyy 32 1.286227 2 H s + + Vector 119 Occ=0.000000D+00 E= 1.148201D+00 + MO Center= -2.7D-01, -1.3D+00, 7.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.544383 6 Li s 53 2.361886 4 H s + 6 1.490930 1 Li s 123 -1.307753 7 Li s + 52 1.229108 4 H s 98 -1.071126 6 Li s + 102 1.001964 6 Li s 115 0.982162 6 Li dyy + 65 -0.974701 5 Li s 97 0.910600 6 Li pz + + Vector 120 Occ=0.000000D+00 E= 1.161333D+00 + MO Center= -2.3D-01, -1.3D+00, -2.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.051376 4 H s 33 3.001488 2 H s + 65 2.650327 5 Li s 123 -2.629422 7 Li s + 32 1.905520 2 H s 52 -1.887053 4 H s + 69 1.487336 5 Li s 127 -1.391473 7 Li s + 97 -1.062680 6 Li pz 95 1.041508 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.169119D+00 + MO Center= -4.5D-01, -1.3D+00, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.264915 1 Li s 33 -1.198481 2 H s + 136 1.181843 7 Li dxy 53 -1.144186 4 H s + 81 1.136635 5 Li dyz 98 1.064349 6 Li s + 123 1.028988 7 Li s 65 0.922397 5 Li s + 14 -0.655328 1 Li s 142 -0.624008 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.176421D+00 + MO Center= 2.0D-01, -1.3D+00, 6.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.066265 1 Li s 94 -2.035130 6 Li s + 108 1.646844 6 Li dxz 123 1.559638 7 Li s + 114 -1.417685 6 Li dxz 14 -1.263738 1 Li s + 65 1.118516 5 Li s 102 0.938579 6 Li s + 27 -0.779540 1 Li dyy 95 0.753743 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179042D+00 + MO Center= 1.1D-01, -1.3D+00, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.040455 5 Li dyz 136 -0.920903 7 Li dxy + 110 0.855570 6 Li dyz 107 -0.819746 6 Li dxy + 65 -0.599813 5 Li s 73 0.580314 5 Li s + 131 -0.577875 7 Li s 87 -0.567507 5 Li dyz + 116 -0.518829 6 Li dyz 113 0.508547 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.190373D+00 + MO Center= -6.7D-01, -1.3D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.546615 5 Li s 123 -2.387343 7 Li s + 73 -1.807580 5 Li s 69 1.729659 5 Li s + 131 1.728575 7 Li s 127 -1.670312 7 Li s + 13 1.071405 1 Li pz 11 -1.058110 1 Li px + 86 -0.945874 5 Li dyy 85 -0.928867 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196342D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.436810 1 Li s 19 1.261016 1 Li dxy + 22 1.256072 1 Li dyz 25 -0.728578 1 Li dxy + 28 -0.715505 1 Li dyz 33 -0.699832 2 H s + 27 -0.691228 1 Li dyy 53 -0.655100 4 H s + 32 -0.647839 2 H s 52 -0.588461 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.206604D+00 + MO Center= -9.4D-01, -1.5D+00, -9.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.196518 6 Li s 6 -3.094557 1 Li s + 10 -1.754004 1 Li s 112 -1.706717 6 Li dxx + 117 -1.709841 6 Li dzz 115 -1.621541 6 Li dyy + 27 1.453794 1 Li dyy 26 -1.434208 1 Li dxz + 65 -1.430750 5 Li s 123 -1.325576 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.243286D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331344 1 Li dxy 22 -1.328200 1 Li dyz + 123 -0.986479 7 Li s 25 -0.955273 1 Li dxy + 28 0.954231 1 Li dyz 65 0.828856 5 Li s + 33 0.659785 2 H s 53 -0.540512 4 H s + 131 0.492130 7 Li s 127 -0.471228 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.274944D+00 + MO Center= -9.0D-01, -1.5D+00, -9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.783512 5 Li s 131 -1.615679 7 Li s + 15 -1.011414 1 Li px 17 1.013222 1 Li pz + 52 0.921510 4 H s 33 0.902249 2 H s + 23 0.848410 1 Li dzz 18 -0.828504 1 Li dxx + 32 -0.711750 2 H s 53 -0.683990 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.326522D+00 + MO Center= -8.2D-01, -1.4D+00, -8.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.528300 5 Li s 123 4.518395 7 Li s + 14 4.129593 1 Li s 6 -3.468495 1 Li s + 94 -2.195070 6 Li s 131 -1.827568 7 Li s + 73 -1.725300 5 Li s 27 1.668830 1 Li dyy + 26 1.508809 1 Li dxz 33 -1.275955 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.342405D+00 + MO Center= 7.4D-01, 4.4D+00, 7.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.456219 3 H s 148 -6.455253 8 H s + 47 2.831013 3 H px 49 2.821805 3 H pz + 154 2.831543 8 H px 156 2.822359 8 H pz + 14 1.586772 1 Li s 102 -1.357762 6 Li s + 65 1.103943 5 Li s 123 1.107521 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.405821D+00 + MO Center= -2.4D-01, -1.4D+00, -5.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.801373 5 Li s 123 5.108490 7 Li s + 94 -3.021358 6 Li s 83 -2.275137 5 Li dxx + 86 -2.132040 5 Li dyy 88 -2.008062 5 Li dzz + 146 -2.011858 7 Li dzz 144 -1.886949 7 Li dyy + 98 -1.808109 6 Li s 141 -1.769882 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.449480D+00 + MO Center= -3.4D-01, -1.3D+00, 5.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.586575 7 Li s 65 -9.227679 5 Li s + 146 -3.833871 7 Li dzz 141 -3.785002 7 Li dxx + 144 -3.599690 7 Li dyy 83 3.339636 5 Li dxx + 88 3.317530 5 Li dzz 86 3.126916 5 Li dyy + 135 -2.210165 7 Li dxx 82 1.938836 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.502972D+00 + MO Center= -3.9D-01, -1.3D+00, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.376933 5 Li s 123 11.530960 7 Li s + 6 7.899578 1 Li s 94 7.008327 6 Li s + 88 -4.910755 5 Li dzz 141 -4.588466 7 Li dxx + 33 4.235312 2 H s 53 4.230005 4 H s + 83 -4.213510 5 Li dxx 86 -4.193561 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.533659D+00 + MO Center= 5.4D-01, -1.3D+00, 4.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.010064 6 Li s 65 -6.878935 5 Li s + 112 -6.810906 6 Li dxx 117 -6.800177 6 Li dzz + 6 6.121209 1 Li s 115 -6.135742 6 Li dyy + 123 -5.938049 7 Li s 109 -3.597907 6 Li dyy + 90 -3.343208 6 Li s 106 -2.971099 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.537864D+00 + MO Center= -5.4D-01, -1.3D+00, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.708282 7 Li s 65 12.172578 5 Li s + 141 4.600093 7 Li dxx 88 -4.413181 5 Li dzz + 146 4.276661 7 Li dzz 83 -4.085649 5 Li dxx + 144 4.031100 7 Li dyy 86 -3.871756 5 Li dyy + 138 2.403929 7 Li dyy 80 -2.293263 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.623991D+00 + MO Center= -7.7D-01, -1.5D+00, -7.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.247526 1 Li s 94 -8.051631 6 Li s + 24 -7.680877 1 Li dxx 29 -7.701578 1 Li dzz + 27 -6.457063 1 Li dyy 21 -3.945235 1 Li dyy + 2 -3.640489 1 Li s 112 3.607936 6 Li dxx + 117 3.622930 6 Li dzz 18 -3.252360 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.245386D+00 + MO Center= 7.7D-01, 4.5D+00, 7.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.156320 6 Li s 41 -1.452337 3 H s + 148 -1.396209 8 H s 40 1.129584 3 H s + 147 1.115588 8 H s 131 -1.076103 7 Li s + 42 1.031856 3 H s 73 -1.034506 5 Li s + 149 1.017907 8 H s 98 -0.916114 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.368111D+00 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.715477 8 H s 41 3.693463 3 H s + 102 2.768410 6 Li s 149 1.998877 8 H s + 42 -1.971014 3 H s 14 -1.907862 1 Li s + 150 -1.421803 8 H s 43 1.368465 3 H s + 147 1.106553 8 H s 40 -1.090512 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.420707D+00 + MO Center= 2.5D-01, -1.4D+00, -2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.059863 4 H s 32 4.222240 2 H s + 51 -2.380476 4 H s 31 -1.972244 2 H s + 68 -1.580169 5 Li pz 97 1.320145 6 Li pz + 124 -1.320738 7 Li px 50 1.293386 4 H s + 117 -1.223250 6 Li dzz 88 -1.139616 5 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.438014D+00 + MO Center= -1.8D-01, -1.4D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.106713 2 H s 52 -4.121800 4 H s + 31 -2.351198 2 H s 51 1.915678 4 H s + 95 1.599711 6 Li px 124 -1.424252 7 Li px + 97 -1.365361 6 Li pz 30 1.289164 2 H s + 68 1.128980 5 Li pz 50 -1.057349 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.234107D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.801407 6 Li s 41 -0.555941 3 H s + 148 -0.547315 8 H s 44 -0.521324 3 H px + 151 0.522382 8 H px 46 -0.519638 3 H pz + 153 0.520686 8 H pz 98 -0.400140 6 Li s + 131 -0.390933 7 Li s 154 -0.389159 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.542995D+00 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.965051 7 Li s 73 0.951726 5 Li s + 44 0.590191 3 H px 46 -0.592488 3 H pz + 151 0.588114 8 H px 153 -0.590342 8 H pz + 17 0.359572 1 Li pz 15 -0.353088 1 Li px + 47 -0.283788 3 H px 49 0.284922 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562394D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.261184 6 Li s 33 -0.970058 2 H s + 53 -0.950573 4 H s 45 -0.835523 3 H py + 152 -0.834017 8 H py 48 0.410840 3 H py + 155 0.408918 8 H py 99 -0.319019 6 Li px + 101 -0.317735 6 Li pz 94 0.298897 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.700601D+00 + MO Center= 2.0D-02, -1.4D+00, 2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883615 2 H py 55 -0.875526 4 H py + 38 -0.558164 2 H py 58 0.551040 4 H py + 32 -0.355589 2 H s 52 0.351569 4 H s + 73 -0.282393 5 Li s 131 0.276757 7 Li s + 53 0.256057 4 H s 33 -0.249993 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.725872D+00 + MO Center= 3.9D-02, -1.4D+00, 4.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.888996 4 H py 35 0.882175 2 H py + 38 -0.573957 2 H py 58 -0.576388 4 H py + 32 -0.449966 2 H s 52 -0.436820 4 H s + 33 -0.389082 2 H s 53 -0.379349 4 H s + 14 0.339861 1 Li s 68 0.226565 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.823672D+00 + MO Center= 2.5D-01, -1.4D+00, -3.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.479389 1 Li s 54 -0.946990 4 H px + 36 -0.713392 2 H pz 57 0.708939 4 H px + 7 0.656558 1 Li px 52 -0.602768 4 H s + 10 -0.590630 1 Li s 39 0.535161 2 H pz + 9 0.478108 1 Li pz 102 0.450896 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.833899D+00 + MO Center= -2.5D-01, -1.4D+00, 2.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.996172 2 H pz 54 -0.786248 4 H px + 32 0.759659 2 H s 131 0.760530 7 Li s + 39 -0.753467 2 H pz 73 -0.730780 5 Li s + 9 -0.702797 1 Li pz 52 -0.667048 4 H s + 57 0.592352 4 H px 7 0.545153 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.846083D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644372 8 H pz 44 0.639928 3 H px + 46 -0.642575 3 H pz 151 -0.641655 8 H px + 156 -0.467544 8 H pz 47 -0.464959 3 H px + 49 0.466870 3 H pz 154 0.465561 8 H px + 73 0.105422 5 Li s 131 -0.101908 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846942D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.905341 3 H py 152 -0.905997 8 H py + 48 -0.658681 3 H py 155 0.658392 8 H py + 10 -0.141004 1 Li s 102 0.137047 6 Li s + 131 -0.132739 7 Li s 73 -0.130359 5 Li s + 14 0.127868 1 Li s 98 0.103105 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.992599D+00 + MO Center= 6.4D-01, -1.4D+00, -6.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.552153 5 Li s 56 -1.129687 4 H pz + 59 1.021325 4 H pz 94 -0.862568 6 Li s + 123 -0.740392 7 Li s 34 0.618698 2 H px + 37 -0.564551 2 H px 86 -0.463603 5 Li dyy + 131 0.392384 7 Li s 83 -0.385308 5 Li dxx + + Vector 151 Occ=0.000000D+00 E= 4.001805D+00 + MO Center= -5.6D-01, -1.4D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.655623 6 Li s 123 -1.599356 7 Li s + 34 1.065106 2 H px 37 -0.974056 2 H px + 65 -0.853022 5 Li s 115 -0.740255 6 Li dyy + 117 -0.614322 6 Li dzz 6 0.545190 1 Li s + 112 -0.503672 6 Li dxx 56 0.498020 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.316093D+00 + MO Center= -2.7D-01, -1.3D+00, -1.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.112904 6 Li s 123 3.011476 7 Li s + 65 2.887261 5 Li s 6 -1.533464 1 Li s + 89 -0.926456 6 Li s 118 -0.882304 7 Li s + 33 -0.839265 2 H s 60 -0.839527 5 Li s + 53 -0.809653 4 H s 144 -0.735337 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.337557D+00 + MO Center= -6.6D-01, -1.3D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.352458 5 Li s 123 -3.281418 7 Li s + 60 -1.145803 5 Li s 118 1.127592 7 Li s + 73 0.915693 5 Li s 61 0.909236 5 Li s + 131 -0.910391 7 Li s 119 -0.897250 7 Li s + 83 -0.847490 5 Li dxx 86 -0.847768 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.369204D+00 + MO Center= -7.8D-01, -1.5D+00, -8.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.381527 1 Li s 65 1.586607 5 Li s + 123 1.514479 7 Li s 1 -1.259156 1 Li s + 2 1.034507 1 Li s 102 -0.997096 6 Li s + 27 -0.853250 1 Li dyy 24 -0.800375 1 Li dxx + 29 -0.798510 1 Li dzz 98 0.793567 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.425959D+00 + MO Center= 1.5D-01, -1.4D+00, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.672879 6 Li s 6 2.601868 1 Li s + 89 -1.205030 6 Li s 90 1.077448 6 Li s + 1 -0.841160 1 Li s 106 -0.721854 6 Li dxx + 111 -0.716463 6 Li dzz 27 -0.681554 1 Li dyy + 24 -0.664614 1 Li dxx 29 -0.660878 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039426D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.635589 3 H s 148 -1.635037 8 H s + 47 0.938313 3 H px 49 0.935270 3 H pz + 154 0.937904 8 H px 156 0.934842 8 H pz + 102 -0.853095 6 Li s 44 -0.824925 3 H px + 46 -0.822251 3 H pz 151 -0.824405 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781476D+00 - MO Center= 1.6D+00, -1.2D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782330D+00 + MO Center= -3.1D+00, -1.3D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586937 5 Li s 61 0.437060 5 Li s + 118 0.586951 7 Li s 119 0.437031 7 Li s + 123 0.070692 7 Li s 131 -0.053433 7 Li s + 33 0.047491 2 H s 141 -0.038511 7 Li dxx + 146 -0.034051 7 Li dzz 144 -0.031941 7 Li dyy + 98 -0.026543 6 Li s - Vector 2 Occ=1.000000D+00 E=-1.780276D+00 - MO Center= -3.1D+00, -1.2D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781659D+00 + MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586936 7 Li s 119 0.437056 7 Li s + 60 0.586956 5 Li s 61 0.436996 5 Li s + 65 0.071399 5 Li s 73 -0.052308 5 Li s + 53 0.045734 4 H s 88 -0.038852 5 Li dzz + 83 -0.034094 5 Li dxx 86 -0.032010 5 Li dyy + 98 -0.026314 6 Li s - Vector 3 Occ=1.000000D+00 E=-1.770877D+00 - MO Center= 9.6D-01, -9.9D-01, 9.4D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.770597D+00 + MO Center= 1.0D+00, -1.3D+00, 1.0D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587332 6 Li s 90 0.434589 6 Li s + 89 0.587348 6 Li s 90 0.434467 6 Li s + 94 0.076369 6 Li s 112 -0.044791 6 Li dxx + 117 -0.044818 6 Li dzz 33 0.042954 2 H s + 53 0.041805 4 H s 115 -0.037169 6 Li dyy + 102 -0.029125 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.754000D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752612D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587349 1 Li s 2 0.433085 1 Li s + 1 0.587379 1 Li s 2 0.433013 1 Li s + 6 0.100553 1 Li s 29 -0.049115 1 Li dzz + 24 -0.048770 1 Li dxx 27 -0.040940 1 Li dyy + 14 -0.040400 1 Li s 10 0.026102 1 Li s + 98 -0.025702 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.446088D-01 - MO Center= 8.2D-01, 4.3D+00, 8.3D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.378701D-01 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246385 3 H s 148 0.246690 8 H s - 102 0.201041 6 Li s 42 0.193900 3 H s - 40 0.183084 3 H s 147 0.182676 8 H s - 149 0.181914 8 H s + 41 0.247313 3 H s 148 0.247450 8 H s + 42 0.190099 3 H s 149 0.184417 8 H s + 40 0.182088 3 H s 147 0.181862 8 H s + 102 0.117776 6 Li s 73 -0.052180 5 Li s + 98 0.049706 6 Li s 131 -0.049871 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.899036D-01 - MO Center= 2.4D-03, -1.3D+00, -7.1D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.890568D-01 + MO Center= -9.4D-02, -1.4D+00, 6.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.344072 4 H s 32 0.331545 2 H s - 51 0.168508 4 H s 6 0.167579 1 Li s - 31 0.163753 2 H s 94 0.153002 6 Li s + 32 0.356488 2 H s 52 0.323325 4 H s + 31 0.173170 2 H s 6 0.166795 1 Li s + 51 0.158317 4 H s 94 0.150759 6 Li s + 30 0.120340 2 H s 50 0.110331 4 H s + 123 0.089200 7 Li s 90 -0.084334 6 Li s - Vector 7 Occ=1.000000D+00 E=-2.633347D-01 - MO Center= -4.7D-02, -1.3D+00, -5.5D-03, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.620408D-01 + MO Center= 8.4D-02, -1.4D+00, -1.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.367906 2 H s 52 -0.359368 4 H s - 31 0.188295 2 H s 51 -0.183843 4 H s + 52 -0.375851 4 H s 32 0.352407 2 H s + 51 -0.192024 4 H s 31 0.179461 2 H s + 65 -0.136530 5 Li s 50 -0.128638 4 H s + 123 0.126366 7 Li s 30 0.119879 2 H s + 61 0.059367 5 Li s 119 -0.055997 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.583005D-01 - MO Center= 1.8D-01, -1.2D+00, -2.2D+00, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.583049D-01 + MO Center= -1.7D+00, -1.2D+00, -2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.551963 5 Li s 65 0.499292 5 Li s - 127 0.369284 7 Li s 123 0.324550 7 Li s - 102 -0.285760 6 Li s 53 -0.269220 4 H s - 73 0.263107 5 Li s 68 -0.219977 5 Li pz - 33 -0.162913 2 H s + 127 0.512381 7 Li s 123 0.471506 7 Li s + 69 0.396815 5 Li s 65 0.360000 5 Li s + 102 -0.287693 6 Li s 33 -0.245756 2 H s + 131 0.240081 7 Li s 124 -0.206013 7 Li px + 53 -0.175902 4 H s 68 -0.154485 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.551171D-01 - MO Center= -2.1D+00, -1.2D+00, 2.5D-01, r^2= 2.1D+01 + Vector 9 Occ=0.000000D+00 E=-1.552319D-01 + MO Center= -1.6D-01, -1.2D+00, -1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.523757 7 Li s 127 0.516259 7 Li s - 123 0.494503 7 Li s 73 -0.437692 5 Li s - 65 -0.328011 5 Li s 69 -0.328811 5 Li s - 33 -0.285470 2 H s 124 -0.239089 7 Li px - 15 0.206838 1 Li px 17 -0.196232 1 Li pz + 73 0.566710 5 Li s 131 -0.532995 7 Li s + 65 0.467178 5 Li s 69 0.462516 5 Li s + 123 -0.361109 7 Li s 127 -0.353287 7 Li s + 53 -0.252584 4 H s 17 0.242597 1 Li pz + 68 -0.232625 5 Li pz 15 -0.225683 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.444598D-01 - MO Center= 1.6D+00, -8.3D-01, 1.6D+00, r^2= 9.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.449453D-01 + MO Center= 1.7D+00, -1.3D+00, 1.7D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.674515 6 Li s 14 -0.508077 1 Li s - 102 0.387858 6 Li s 94 0.296928 6 Li s - 10 -0.213539 1 Li s 6 -0.191281 1 Li s - 99 0.163538 6 Li px 101 0.151648 6 Li pz + 98 0.768676 6 Li s 14 -0.536705 1 Li s + 102 0.398797 6 Li s 94 0.263441 6 Li s + 10 -0.261017 1 Li s 6 -0.176907 1 Li s + 97 0.145312 6 Li pz 95 0.140013 6 Li px + 101 0.130992 6 Li pz 33 -0.129189 2 H s - Vector 11 Occ=0.000000D+00 E=-1.263600D-01 - MO Center= -3.9D-01, -2.4D+00, -5.0D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.255660D-01 + MO Center= -4.5D-01, -2.3D+00, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.715220 1 Li s 10 0.517889 1 Li s - 98 0.311501 6 Li s 102 -0.312255 6 Li s - 33 -0.257605 2 H s 53 -0.257146 4 H s - 100 -0.222510 6 Li py 71 -0.178118 5 Li py - 131 -0.176431 7 Li s 73 -0.164300 5 Li s + 14 0.672753 1 Li s 10 0.492708 1 Li s + 102 -0.309405 6 Li s 100 -0.270725 6 Li py + 98 0.236006 6 Li s 53 -0.232029 4 H s + 33 -0.207649 2 H s 129 -0.181578 7 Li py + 73 -0.171670 5 Li s 71 -0.169027 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.214637D-01 - MO Center= -7.9D-01, -8.0D-01, -8.9D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.222486D-01 + MO Center= -9.2D-01, -7.8D-01, -8.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.799264 1 Li s 10 0.730371 1 Li s - 131 -0.418450 7 Li s 73 -0.379688 5 Li s - 100 0.231030 6 Li py 70 -0.184374 5 Li px - 53 -0.172412 4 H s 130 -0.171463 7 Li pz - 33 -0.166075 2 H s 6 0.154479 1 Li s + 14 0.924475 1 Li s 10 0.715940 1 Li s + 73 -0.436520 5 Li s 131 -0.393029 7 Li s + 33 -0.221746 2 H s 53 -0.218944 4 H s + 6 0.183499 1 Li s 100 0.177143 6 Li py + 130 -0.171596 7 Li pz 70 -0.166065 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.085084D-01 - MO Center= 5.5D-02, -9.6D-01, 1.1D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080160D-01 + MO Center= 1.1D-01, -1.2D+00, 9.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.658681 4 H s 33 0.627430 2 H s - 101 -0.431734 6 Li pz 99 0.423297 6 Li px - 70 0.272624 5 Li px 130 -0.265099 7 Li pz - 71 0.187490 5 Li py 129 -0.178410 7 Li py - 72 0.156094 5 Li pz + 33 0.622133 2 H s 53 -0.608887 4 H s + 99 0.430203 6 Li px 101 -0.426867 6 Li pz + 70 0.305607 5 Li px 130 -0.302604 7 Li pz + 128 -0.170543 7 Li px 72 0.154807 5 Li pz + 105 -0.135248 6 Li pz 66 0.132429 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.036080D-01 - MO Center= -6.0D-01, -1.5D+00, -5.8D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.035699D-01 + MO Center= -6.1D-01, -1.4D+00, -6.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.460186 5 Li py 129 -0.451309 7 Li py - 73 -0.335724 5 Li s 131 0.326344 7 Li s - 70 -0.194148 5 Li px 130 0.191990 7 Li pz - 17 -0.188201 1 Li pz 15 0.186337 1 Li px - 67 0.175664 5 Li py 125 -0.173905 7 Li py + 71 0.485583 5 Li py 129 -0.484971 7 Li py + 125 -0.184119 7 Li py 67 0.182971 5 Li py + 70 -0.127126 5 Li px 130 0.124236 7 Li pz + 101 0.101323 6 Li pz 131 -0.099334 7 Li s + 127 -0.097284 7 Li s 99 -0.092800 6 Li px - Vector 15 Occ=0.000000D+00 E=-8.937882D-02 - MO Center= 3.7D-01, -7.3D-01, 4.0D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-8.991638D-02 + MO Center= 5.5D-01, -8.3D-01, 5.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.168325 2 H s 53 1.148773 4 H s - 100 0.906841 6 Li py 43 -0.850131 3 H s - 150 0.732838 8 H s 98 -0.706202 6 Li s - 14 -0.452188 1 Li s 69 -0.396179 5 Li s - 102 -0.393152 6 Li s 99 0.374954 6 Li px + 102 -1.677745 6 Li s 14 1.642804 1 Li s + 100 -0.953942 6 Li py 43 0.739773 3 H s + 150 -0.653064 8 H s 53 -0.504302 4 H s + 33 -0.498488 2 H s 98 0.442858 6 Li s + 12 0.411676 1 Li py 104 -0.341945 6 Li py - Vector 16 Occ=0.000000D+00 E=-8.765675D-02 - MO Center= 2.5D-01, -6.8D-01, 3.0D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.784310D-02 + MO Center= 2.0D-01, -9.1D-01, 1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.220446 1 Li s 102 -2.188519 6 Li s - 98 0.572258 6 Li s 53 0.522826 4 H s - 33 0.513782 2 H s 69 -0.482181 5 Li s - 100 -0.477287 6 Li py 72 -0.473926 5 Li pz - 103 0.458670 6 Li px 128 -0.460930 7 Li px + 102 2.162286 6 Li s 14 -1.539063 1 Li s + 33 -1.192238 2 H s 53 -1.192766 4 H s + 127 0.608424 7 Li s 69 0.594814 5 Li s + 128 0.569612 7 Li px 72 0.559488 5 Li pz + 103 -0.461633 6 Li px 105 -0.456780 6 Li pz - Vector 17 Occ=0.000000D+00 E=-7.638492D-02 - MO Center= 4.6D-01, -9.6D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.631697D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.867454 7 Li s 73 1.840908 5 Li s - 53 -1.419724 4 H s 33 1.400894 2 H s - 101 -0.827120 6 Li pz 99 0.797354 6 Li px - 17 0.677368 1 Li pz 15 -0.654849 1 Li px - 70 -0.563658 5 Li px 130 0.533708 7 Li pz + 131 -2.824781 7 Li s 73 2.657716 5 Li s + 53 -1.482528 4 H s 33 1.436638 2 H s + 17 1.040153 1 Li pz 15 -0.996078 1 Li px + 101 -0.815663 6 Li pz 99 0.792955 6 Li px + 134 0.633283 7 Li pz 127 -0.626226 7 Li s - Vector 18 Occ=0.000000D+00 E=-7.260580D-02 - MO Center= -1.6D-01, -7.5D-01, -1.5D-01, r^2= 3.2D+01 + Vector 18 Occ=0.000000D+00 E=-7.334634D-02 + MO Center= -1.9D-01, -9.4D-01, -2.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.502636 1 Li s 73 -2.798673 5 Li s - 131 -2.773266 7 Li s 102 2.627397 6 Li s - 76 -0.741702 5 Li pz 132 -0.733356 7 Li px - 12 -0.625795 1 Li py 13 0.575344 1 Li pz - 15 0.577350 1 Li px 11 0.567874 1 Li px + 14 4.317415 1 Li s 73 -3.255605 5 Li s + 131 -2.980399 7 Li s 102 2.613111 6 Li s + 76 -0.822974 5 Li pz 132 -0.772265 7 Li px + 15 0.705779 1 Li px 12 -0.624202 1 Li py + 17 0.583792 1 Li pz 98 0.584827 6 Li s - Vector 19 Occ=0.000000D+00 E=-7.176315D-02 - MO Center= 4.2D-01, 2.1D-01, 4.2D-01, r^2= 3.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.117738D-02 + MO Center= -3.4D-01, -2.5D-01, -3.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.668902 1 Li s 102 -4.256119 6 Li s - 43 1.293538 3 H s 150 -1.275294 8 H s - 17 0.910463 1 Li pz 15 0.881666 1 Li px - 33 -0.746200 2 H s 16 0.738393 1 Li py - 131 -0.707807 7 Li s 53 -0.686991 4 H s + 14 6.849757 1 Li s 102 -4.787118 6 Li s + 15 1.121284 1 Li px 17 1.049970 1 Li pz + 43 1.042328 3 H s 150 -0.973693 8 H s + 73 -0.936994 5 Li s 131 -0.778599 7 Li s + 33 -0.741867 2 H s 53 -0.738465 4 H s - Vector 20 Occ=0.000000D+00 E=-6.809719D-02 - MO Center= 8.0D-01, -7.4D-02, 8.3D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.585572D-02 + MO Center= 1.5D+00, -3.1D-01, 1.5D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.188242 6 Li s 14 -1.296231 1 Li s - 131 -0.950409 7 Li s 98 -0.944999 6 Li s - 73 -0.821104 5 Li s 12 0.754823 1 Li py - 150 0.640100 8 H s 103 -0.500122 6 Li px - 105 -0.481483 6 Li pz 10 -0.476901 1 Li s + 102 7.017875 6 Li s 14 -5.143873 1 Li s + 150 0.939772 8 H s 103 -0.856548 6 Li px + 105 -0.850136 6 Li pz 43 -0.808883 3 H s + 10 -0.753157 1 Li s 17 -0.712375 1 Li pz + 12 0.665537 1 Li py 15 -0.668778 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.142420D-02 - MO Center= 1.4D-01, -1.1D+00, 7.4D-02, r^2= 4.5D+01 + Vector 21 Occ=0.000000D+00 E=-6.142533D-02 + MO Center= -1.6D-01, -2.9D-01, -1.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.612385 1 Li s 98 2.318499 6 Li s - 53 -1.842838 4 H s 33 -1.819568 2 H s - 131 -1.721062 7 Li s 73 -1.695703 5 Li s - 43 -1.340018 3 H s 150 0.990878 8 H s - 102 0.908771 6 Li s 99 -0.725308 6 Li px + 102 4.716590 6 Li s 98 2.976996 6 Li s + 33 -1.981044 2 H s 53 -1.924548 4 H s + 14 -1.880764 1 Li s 73 -1.533785 5 Li s + 131 -1.474232 7 Li s 43 -1.193695 3 H s + 101 -0.957812 6 Li pz 99 -0.950966 6 Li px - Vector 22 Occ=0.000000D+00 E=-5.614152D-02 - MO Center= 6.7D-01, -4.6D-01, 2.2D-01, r^2= 4.3D+01 + Vector 22 Occ=0.000000D+00 E=-5.642448D-02 + MO Center= 4.2D-01, -7.4D-01, 6.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.976975 5 Li s 131 -5.842248 7 Li s - 105 1.841126 6 Li pz 103 -1.723571 6 Li px - 76 1.476325 5 Li pz 132 -1.476730 7 Li px - 101 1.384095 6 Li pz 99 -1.329234 6 Li px - 127 -1.154553 7 Li s 69 1.097676 5 Li s + 131 -8.261047 7 Li s 73 7.838914 5 Li s + 103 -1.845244 6 Li px 132 -1.813349 7 Li px + 105 1.749067 6 Li pz 76 1.731785 5 Li pz + 17 1.499341 1 Li pz 15 -1.459540 1 Li px + 99 -1.395883 6 Li px 101 1.354744 6 Li pz - Vector 23 Occ=0.000000D+00 E=-5.402287D-02 - MO Center= -1.2D+00, -1.4D+00, -1.5D+00, r^2= 6.3D+01 + Vector 23 Occ=0.000000D+00 E=-5.378360D-02 + MO Center= -8.5D-01, -1.5D+00, -7.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.651137 7 Li s 102 2.482809 6 Li s - 73 -1.275655 5 Li s 103 -0.632417 6 Li px - 10 -0.576620 1 Li s 69 0.556314 5 Li s - 14 0.495041 1 Li s 17 0.452176 1 Li pz - 72 0.388183 5 Li pz 132 -0.351465 7 Li px + 102 4.539763 6 Li s 73 -2.924469 5 Li s + 131 -1.856249 7 Li s 10 -1.111414 1 Li s + 105 -1.015557 6 Li pz 103 -0.812063 6 Li px + 14 -0.712184 1 Li s 127 0.495943 7 Li s + 76 -0.475101 5 Li pz 150 0.455930 8 H s - Vector 24 Occ=0.000000D+00 E=-4.937875D-02 - MO Center= 3.1D-01, -6.0D-01, -7.8D-01, r^2= 5.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.064878D-02 + MO Center= 1.6D+00, -1.9D-01, 1.6D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.435495 6 Li s 14 -6.149426 1 Li s - 131 -5.649797 7 Li s 73 3.684409 5 Li s - 10 -2.599313 1 Li s 103 -2.567225 6 Li px - 15 -2.059993 1 Li px 150 1.686111 8 H s - 43 -1.663073 3 H s 132 -1.595284 7 Li px + 102 14.122039 6 Li s 14 -10.749349 1 Li s + 98 3.197489 6 Li s 105 -2.875638 6 Li pz + 103 -2.802276 6 Li px 10 -2.666455 1 Li s + 17 -1.984239 1 Li pz 73 -1.977798 5 Li s + 43 -1.871146 3 H s 150 1.878132 8 H s - Vector 25 Occ=0.000000D+00 E=-4.928600D-02 - MO Center= -1.6D+00, -8.3D-01, -2.6D-01, r^2= 6.4D+01 + Vector 25 Occ=0.000000D+00 E=-4.881798D-02 + MO Center= -1.4D+00, -9.3D-01, -1.5D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.069776 5 Li s 102 -5.740667 6 Li s - 131 -5.496542 7 Li s 14 4.042926 1 Li s - 105 2.329374 6 Li pz 17 2.115256 1 Li pz - 76 2.053506 5 Li pz 10 1.649829 1 Li s - 132 -1.470911 7 Li px 127 -1.446921 7 Li s + 131 -6.385928 7 Li s 73 6.036058 5 Li s + 15 -1.838366 1 Li px 17 1.841557 1 Li pz + 132 -1.696630 7 Li px 76 1.633886 5 Li pz + 127 -1.592621 7 Li s 69 1.566413 5 Li s + 134 1.148919 7 Li pz 74 -1.060499 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.733153D-02 - MO Center= 1.5D-01, -1.2D+00, 4.9D-02, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.762227D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.830971 6 Li s 73 -5.374353 5 Li s - 131 -4.915664 7 Li s 98 2.091748 6 Li s - 14 2.033729 1 Li s 105 -1.935082 6 Li pz - 103 -1.857289 6 Li px 74 1.381864 5 Li px - 150 1.363855 8 H s 43 -1.353659 3 H s + 14 5.881082 1 Li s 131 -3.349751 7 Li s + 10 2.964849 1 Li s 73 -2.740963 5 Li s + 134 1.166498 7 Li pz 74 1.074864 5 Li px + 33 -1.039368 2 H s 53 -1.031666 4 H s + 98 0.864356 6 Li s 127 -0.852925 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.596048D-02 - MO Center= -1.5D-01, -1.8D+00, 3.4D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.451469D-02 + MO Center= 5.4D-01, -1.7D+00, 2.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.823342 7 Li s 73 14.416220 5 Li s - 17 4.756981 1 Li pz 15 -4.517760 1 Li px - 134 2.341978 7 Li pz 105 2.256496 6 Li pz - 74 -2.160463 5 Li px 76 2.088040 5 Li pz - 132 -2.080260 7 Li px 103 -2.058360 6 Li px + 131 -17.523669 7 Li s 73 17.379244 5 Li s + 17 5.803483 1 Li pz 15 -5.722110 1 Li px + 74 -2.929411 5 Li px 134 2.942469 7 Li pz + 76 2.472781 5 Li pz 132 -2.441850 7 Li px + 103 -2.390923 6 Li px 105 2.330816 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.299922D-02 - MO Center= -2.4D-01, -8.0D-01, -2.7D-01, r^2= 7.3D+01 + Vector 28 Occ=0.000000D+00 E=-4.289255D-02 + MO Center= -5.1D-01, -1.1D+00, -5.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.920885 7 Li s 73 6.683937 5 Li s - 103 -1.656847 6 Li px 105 1.608922 6 Li pz - 132 -1.355478 7 Li px 76 1.312870 5 Li pz - 134 1.293617 7 Li pz 74 -1.242145 5 Li px - 15 -1.224382 1 Li px 17 1.182946 1 Li pz + 131 -6.879142 7 Li s 73 6.630898 5 Li s + 15 -1.845383 1 Li px 17 1.851749 1 Li pz + 132 -1.286030 7 Li px 134 1.284709 7 Li pz + 76 1.260415 5 Li pz 74 -1.244997 5 Li px + 103 -1.070992 6 Li px 105 0.995958 6 Li pz - Vector 29 Occ=0.000000D+00 E=-3.851679D-02 - MO Center= 3.5D-01, -5.2D-03, 3.4D-01, r^2= 5.1D+01 + Vector 29 Occ=0.000000D+00 E=-3.736690D-02 + MO Center= 4.4D-01, -6.9D-01, 4.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.229147 1 Li s 102 -24.713389 6 Li s - 131 -11.263826 7 Li s 73 -11.158376 5 Li s - 10 5.791926 1 Li s 15 5.135404 1 Li px - 17 5.060126 1 Li pz 103 4.759273 6 Li px - 105 4.623404 6 Li pz 16 3.966625 1 Li py + 14 36.523298 1 Li s 102 -12.325004 6 Li s + 131 -12.151532 7 Li s 73 -11.927863 5 Li s + 10 5.242296 1 Li s 17 3.663721 1 Li pz + 15 3.576999 1 Li px 105 2.780406 6 Li pz + 103 2.761017 6 Li px 76 -2.486466 5 Li pz - Vector 30 Occ=0.000000D+00 E=-3.574567D-02 - MO Center= -8.0D-01, -1.6D+00, -7.3D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-3.571622D-02 + MO Center= -8.1D-01, -2.4D+00, -7.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.760933 6 Li s 14 -7.614975 1 Li s - 131 -4.188651 7 Li s 73 -3.899512 5 Li s - 104 -2.729302 6 Li py 98 2.424472 6 Li s - 105 -2.260037 6 Li pz 103 -2.178255 6 Li px - 15 -1.553345 1 Li px 76 -1.552763 5 Li pz + 102 16.589078 6 Li s 14 -7.202521 1 Li s + 131 -4.986982 7 Li s 73 -4.603886 5 Li s + 98 3.759512 6 Li s 103 -2.324088 6 Li px + 105 -2.171548 6 Li pz 15 -2.097957 1 Li px + 17 -2.046836 1 Li pz 104 -1.963712 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.311901D-02 - MO Center= -1.7D+00, -1.1D+00, -1.7D+00, r^2= 4.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.147086D-02 + MO Center= -1.3D+00, -1.0D+00, -1.3D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.962743 6 Li s 14 23.658762 1 Li s - 17 4.736981 1 Li pz 15 4.462447 1 Li px - 98 -3.927994 6 Li s 103 3.643129 6 Li px - 105 3.584190 6 Li pz 16 1.607662 1 Li py - 99 1.546297 6 Li px 101 1.494322 6 Li pz + 14 21.468948 1 Li s 73 -10.046699 5 Li s + 131 -9.855439 7 Li s 15 3.772340 1 Li px + 17 3.665678 1 Li pz 98 -3.582377 6 Li s + 76 -3.544848 5 Li pz 132 -3.474430 7 Li px + 33 1.588954 2 H s 53 1.538571 4 H s - Vector 32 Occ=0.000000D+00 E=-3.168201D-02 - MO Center= -7.3D-01, -9.9D-01, -6.7D-01, r^2= 7.4D+01 + Vector 32 Occ=0.000000D+00 E=-2.879943D-02 + MO Center= -8.1D-01, -2.3D+00, -8.2D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.038922 6 Li s 131 -12.613156 7 Li s - 73 -11.184536 5 Li s 14 6.168635 1 Li s - 132 -4.078614 7 Li px 76 -3.923093 5 Li pz - 105 -2.631790 6 Li pz 103 -2.597973 6 Li px - 98 -2.164860 6 Li s 53 2.004842 4 H s + 16 3.076459 1 Li py 98 2.597162 6 Li s + 33 -2.568836 2 H s 53 -2.455806 4 H s + 75 -2.087948 5 Li py 133 -2.048122 7 Li py + 69 1.657610 5 Li s 127 1.659361 7 Li s + 10 -0.897100 1 Li s 104 0.814095 6 Li py - Vector 33 Occ=0.000000D+00 E=-2.999668D-02 - MO Center= -1.2D+00, -2.2D+00, -1.2D+00, r^2= 8.4D+01 + Vector 33 Occ=0.000000D+00 E=-2.614643D-02 + MO Center= -1.6D+00, -6.4D-01, -9.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.693276 6 Li s 14 -12.670166 1 Li s - 75 -2.322982 5 Li py 105 -2.274570 6 Li pz - 133 -2.277506 7 Li py 103 -2.163847 6 Li px - 131 -2.003292 7 Li s 16 1.836532 1 Li py - 15 -1.684827 1 Li px 98 1.443275 6 Li s + 102 20.137735 6 Li s 14 -16.976516 1 Li s + 131 -6.342129 7 Li s 98 5.393300 6 Li s + 15 -4.867179 1 Li px 16 -3.451770 1 Li py + 33 -3.407900 2 H s 53 -2.829265 4 H s + 73 2.496019 5 Li s 103 -2.508376 6 Li px - Vector 34 Occ=0.000000D+00 E=-2.708322D-02 - MO Center= 8.6D-01, -7.5D-01, 4.0D-01, r^2= 8.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.582543D-02 + MO Center= 1.3D-02, -1.3D+00, 1.9D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.733113 5 Li s 131 -35.114108 7 Li s - 17 16.827320 1 Li pz 15 -16.588225 1 Li px - 74 -7.841809 5 Li px 134 7.741738 7 Li pz - 76 4.405600 5 Li pz 132 -3.954482 7 Li px - 53 2.618720 4 H s 33 -2.401027 2 H s + 131 -43.037330 7 Li s 73 42.109434 5 Li s + 17 20.612590 1 Li pz 15 -17.525896 1 Li px + 14 10.533989 1 Li s 102 -9.527023 6 Li s + 134 8.867731 7 Li pz 74 -7.931421 5 Li px + 76 5.749912 5 Li pz 132 -5.278195 7 Li px - Vector 35 Occ=0.000000D+00 E=-2.636958D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 8.0D+01 + Vector 35 Occ=0.000000D+00 E=-2.551125D-02 + MO Center= 9.1D-01, 1.6D-01, 3.2D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -40.290088 7 Li s 73 39.515053 5 Li s - 17 14.296767 1 Li pz 15 -14.040515 1 Li px - 76 6.616208 5 Li pz 132 -6.620053 7 Li px - 103 -5.656734 6 Li px 105 5.643900 6 Li pz - 134 4.391749 7 Li pz 74 -4.266449 5 Li px + 14 35.525037 1 Li s 102 -33.911972 6 Li s + 73 -10.326218 5 Li s 131 8.676929 7 Li s + 15 8.445408 1 Li px 103 6.309940 6 Li px + 105 6.078021 6 Li pz 53 -3.338471 4 H s + 74 2.989350 5 Li px 98 2.425164 6 Li s - Vector 36 Occ=0.000000D+00 E=-2.587954D-02 - MO Center= 9.8D-01, -3.1D-01, 1.2D+00, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.486426D-02 + MO Center= -9.0D-01, -1.6D+00, -9.2D-01, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.952179 1 Li s 131 -7.688910 7 Li s - 98 7.416884 6 Li s 102 -5.455881 6 Li s - 33 -4.439873 2 H s 73 -4.299931 5 Li s - 53 -4.255752 4 H s 10 -3.444044 1 Li s - 69 2.580920 5 Li s 127 2.399874 7 Li s + 73 29.505061 5 Li s 131 -29.336298 7 Li s + 17 9.699796 1 Li pz 15 -9.285650 1 Li px + 105 5.946695 6 Li pz 103 -5.679742 6 Li px + 76 5.403013 5 Li pz 132 -5.339940 7 Li px + 134 2.309242 7 Li pz 74 -2.283723 5 Li px - Vector 37 Occ=0.000000D+00 E=-2.270746D-02 - MO Center= -2.7D-02, -1.6D+00, -8.8D-02, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.123864D-02 + MO Center= -6.6D-01, -1.2D+00, -5.5D-01, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.202004 1 Li s 102 -15.964047 6 Li s - 73 -7.150486 5 Li s 10 -5.296841 1 Li s - 15 4.478666 1 Li px 131 -4.379003 7 Li s - 16 3.554703 1 Li py 105 2.980618 6 Li pz - 103 2.904594 6 Li px 17 2.814315 1 Li pz + 14 37.929868 1 Li s 131 -28.240939 7 Li s + 73 -25.041804 5 Li s 102 16.266537 6 Li s + 134 6.915336 7 Li pz 74 6.203026 5 Li px + 132 -5.173426 7 Li px 76 -5.114970 5 Li pz + 103 -2.687870 6 Li px 105 -2.668288 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.204407D-02 - MO Center= -5.5D-01, -1.2D+00, -5.9D-01, r^2= 1.0D+02 + Vector 38 Occ=0.000000D+00 E=-2.008592D-02 + MO Center= 5.1D-01, -7.3D-01, 5.6D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.834924 1 Li s 73 -27.521530 5 Li s - 131 -26.690554 7 Li s 102 21.330226 6 Li s - 74 6.661851 5 Li px 134 6.530524 7 Li pz - 76 -4.949693 5 Li pz 132 -4.875183 7 Li px - 103 -4.001609 6 Li px 105 -3.856353 6 Li pz + 102 15.216369 6 Li s 14 -8.694332 1 Li s + 10 6.440828 1 Li s 98 -5.147764 6 Li s + 73 -4.206381 5 Li s 17 -3.685454 1 Li pz + 103 -3.475692 6 Li px 105 -3.354452 6 Li pz + 15 -2.602601 1 Li px 131 -2.324901 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.096260D-02 - MO Center= -1.7D+00, -2.1D+00, -1.4D+00, r^2= 8.6D+01 + Vector 39 Occ=0.000000D+00 E=-1.837434D-02 + MO Center= -1.2D+00, -1.7D+00, -1.4D+00, r^2= 9.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -52.827010 7 Li s 73 49.970263 5 Li s - 17 28.559383 1 Li pz 15 -27.973712 1 Li px - 134 10.686152 7 Li pz 74 -10.076669 5 Li px - 133 3.869672 7 Li py 75 -3.819624 5 Li py - 14 3.142641 1 Li s 132 -2.956486 7 Li px + 73 68.280376 5 Li s 131 -66.117875 7 Li s + 17 35.720367 1 Li pz 15 -35.311648 1 Li px + 74 -13.658550 5 Li px 134 13.309354 7 Li pz + 76 5.020582 5 Li pz 132 -4.336175 7 Li px + 14 -2.635710 1 Li s 75 -2.648833 5 Li py - Vector 40 Occ=0.000000D+00 E=-1.267880D-02 - MO Center= -6.4D-01, -7.9D-01, -4.6D-01, r^2= 7.2D+01 + Vector 40 Occ=0.000000D+00 E=-1.076820D-02 + MO Center= -7.9D-01, -1.2D+00, -8.7D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.093049 7 Li s 69 5.854069 5 Li s - 13 4.392859 1 Li pz 11 -4.313841 1 Li px - 130 2.831137 7 Li pz 131 2.779909 7 Li s - 70 -2.744971 5 Li px 72 2.211881 5 Li pz - 128 -2.199807 7 Li px 73 -1.855600 5 Li s + 131 9.409758 7 Li s 73 -7.762807 5 Li s + 69 -6.031594 5 Li s 127 5.963055 7 Li s + 17 -5.825525 1 Li pz 15 5.333742 1 Li px + 11 4.608935 1 Li px 13 -4.514985 1 Li pz + 130 -2.959351 7 Li pz 70 2.931965 5 Li px - Vector 41 Occ=0.000000D+00 E=-7.271186D-03 - MO Center= -8.4D-01, -1.4D+00, -8.7D-01, r^2= 5.5D+01 + Vector 41 Occ=0.000000D+00 E=-8.445848D-03 + MO Center= -7.9D-01, -4.3D-01, -7.9D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.751872 1 Li s 131 -14.887977 7 Li s - 73 -14.449487 5 Li s 98 5.616549 6 Li s - 10 -4.616123 1 Li s 76 -2.949474 5 Li pz - 132 -2.922254 7 Li px 134 2.757816 7 Li pz - 17 2.738554 1 Li pz 74 2.640227 5 Li px + 14 27.126830 1 Li s 73 -15.722286 5 Li s + 131 -14.655310 7 Li s 10 -4.363891 1 Li s + 98 3.946826 6 Li s 102 3.456565 6 Li s + 76 -3.102826 5 Li pz 15 3.018183 1 Li px + 132 -3.015440 7 Li px 74 2.784300 5 Li px - Vector 42 Occ=0.000000D+00 E=-1.622226D-03 - MO Center= -2.1D-01, -1.6D+00, -3.3D-01, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E=-1.541761D-03 + MO Center= -2.7D-01, -1.9D+00, -1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.474460 1 Li s 102 -2.315982 6 Li s - 150 0.830280 8 H s 16 -0.807637 1 Li py - 15 0.778840 1 Li px 73 -0.779749 5 Li s - 100 0.763528 6 Li py 71 0.724184 5 Li py - 10 -0.714452 1 Li s 129 0.672923 7 Li py + 102 5.149227 6 Li s 14 -2.139382 1 Li s + 73 -1.824528 5 Li s 131 -1.169846 7 Li s + 16 1.087906 1 Li py 103 -0.916119 6 Li px + 105 -0.894431 6 Li pz 150 -0.898080 8 H s + 100 -0.863949 6 Li py 98 0.814176 6 Li s - Vector 43 Occ=0.000000D+00 E= 8.716505D-03 - MO Center= -7.3D-01, -7.4D-01, -1.3D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 6.955331D-03 + MO Center= 1.0D+00, 6.6D-01, 1.0D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.080913 1 Li s 102 -4.116959 6 Li s - 10 3.934268 1 Li s 73 -2.265715 5 Li s - 98 2.136394 6 Li s 53 -2.121495 4 H s - 33 -1.868864 2 H s 131 -1.644415 7 Li s - 128 -1.531047 7 Li px 72 -1.511843 5 Li pz + 102 -24.532158 6 Li s 14 22.805491 1 Li s + 103 4.387279 6 Li px 105 4.349204 6 Li pz + 127 3.017699 7 Li s 69 2.739204 5 Li s + 33 -2.559294 2 H s 98 2.468502 6 Li s + 53 -2.357296 4 H s 15 2.277891 1 Li px - Vector 44 Occ=0.000000D+00 E= 1.084471D-02 - MO Center= -1.3D+00, -3.0D+00, -9.2D-01, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 1.038523D-02 + MO Center= -1.1D+00, -1.0D+00, -9.1D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -6.978082 1 Li pz 15 6.923365 1 Li px - 73 -6.596489 5 Li s 131 6.184863 7 Li s - 105 2.899637 6 Li pz 103 -2.614461 6 Li px - 69 -2.577240 5 Li s 127 2.311556 7 Li s - 74 1.995574 5 Li px 134 -1.815786 7 Li pz + 102 11.825137 6 Li s 14 -8.816725 1 Li s + 98 3.109958 6 Li s 17 -2.918057 1 Li pz + 10 2.801845 1 Li s 15 -2.407132 1 Li px + 72 -2.300817 5 Li pz 128 -2.272223 7 Li px + 103 -2.180211 6 Li px 69 -1.961822 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.295207D-02 - MO Center= -8.8D-01, -4.5D-01, -9.2D-01, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.263622D-02 + MO Center= -1.3D+00, -2.5D+00, -1.4D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.397662 7 Li s 73 -2.601606 5 Li s - 14 -2.142504 1 Li s 102 1.414289 6 Li s - 105 -1.348780 6 Li pz 71 1.309954 5 Li py - 129 -1.304975 7 Li py 75 -0.901649 5 Li py - 125 0.818021 7 Li py 132 0.816095 7 Li px + 131 -10.547176 7 Li s 73 10.077558 5 Li s + 17 9.423212 1 Li pz 15 -9.051991 1 Li px + 103 3.038686 6 Li px 127 -3.032923 7 Li s + 69 2.948851 5 Li s 105 -2.846832 6 Li pz + 134 2.696166 7 Li pz 74 -2.558866 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.327234D-02 - MO Center= 7.0D-01, 1.0D+00, 8.3D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.301754D-02 + MO Center= -7.1D-01, -5.6D-01, -8.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.068189 1 Li s 102 -27.636536 6 Li s - 105 5.120594 6 Li pz 103 5.041484 6 Li px - 17 3.918468 1 Li pz 127 3.927192 7 Li s - 15 3.654448 1 Li px 69 3.466556 5 Li s - 98 -2.849806 6 Li s 131 -2.398564 7 Li s + 73 5.827126 5 Li s 131 -5.586061 7 Li s + 17 1.738567 1 Li pz 15 -1.729751 1 Li px + 71 -1.436362 5 Li py 129 1.417882 7 Li py + 74 -1.055858 5 Li px 134 1.004021 7 Li pz + 67 0.954936 5 Li py 125 -0.931077 7 Li py - Vector 47 Occ=0.000000D+00 E= 1.850942D-02 - MO Center= 8.0D-01, -4.6D-01, 3.5D-01, r^2= 5.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.838943D-02 + MO Center= 4.6D-01, -1.1D+00, 5.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -26.571148 5 Li s 14 26.385114 1 Li s - 102 20.061775 6 Li s 131 -18.708422 7 Li s - 76 -5.751510 5 Li pz 132 -4.725895 7 Li px - 74 3.689534 5 Li px 10 -3.160160 1 Li s - 15 2.822761 1 Li px 105 -2.820984 6 Li pz + 14 34.085180 1 Li s 131 -22.950091 7 Li s + 73 -21.215510 5 Li s 102 10.430450 6 Li s + 132 -5.255081 7 Li px 76 -5.057361 5 Li pz + 134 3.363007 7 Li pz 74 3.009258 5 Li px + 10 -2.653077 1 Li s 17 2.528539 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.088349D-02 - MO Center= -7.7D-01, -2.3D+00, -4.5D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.194501D-02 + MO Center= -5.9D-01, -1.1D+00, -6.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 40.286874 7 Li s 73 -35.211616 5 Li s - 17 -17.110553 1 Li pz 15 16.823700 1 Li px - 127 -8.731888 7 Li s 69 8.493169 5 Li s - 134 -6.838602 7 Li pz 74 6.116237 5 Li px - 33 5.715036 2 H s 53 -5.560973 4 H s + 102 40.147234 6 Li s 14 -34.400604 1 Li s + 98 -8.693118 6 Li s 105 -6.688038 6 Li pz + 103 -6.648638 6 Li px 17 -5.950024 1 Li pz + 10 5.687759 1 Li s 15 -5.361963 1 Li px + 73 -3.898536 5 Li s 131 -2.352298 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.273638D-02 - MO Center= -6.6D-01, -1.4D+00, -5.0D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.616745D-02 + MO Center= -6.3D-01, -2.1D+00, -1.1D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.875095 6 Li s 14 -34.989535 1 Li s - 98 -8.704019 6 Li s 103 -6.901087 6 Li px - 105 -6.539404 6 Li pz 10 5.611890 1 Li s - 17 -5.564993 1 Li pz 15 -5.413509 1 Li px - 131 -3.665946 7 Li s 73 -3.551136 5 Li s + 73 46.119528 5 Li s 131 -43.767264 7 Li s + 17 21.000344 1 Li pz 15 -20.265117 1 Li px + 127 8.968490 7 Li s 69 -8.901811 5 Li s + 74 -8.028284 5 Li px 134 7.769531 7 Li pz + 13 -5.541264 1 Li pz 11 5.478531 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.799715D-02 - MO Center= -1.2D-01, -1.3D+00, 4.0D-02, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.665820D-02 + MO Center= -1.8D-01, -1.7D+00, 1.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.033408 6 Li s 131 -7.128345 7 Li s - 73 -4.040964 5 Li s 103 -1.661430 6 Li px - 100 1.615685 6 Li py 14 1.534562 1 Li s - 98 1.473472 6 Li s 129 -1.465156 7 Li py - 71 -1.405248 5 Li py 104 -1.355041 6 Li py + 131 14.360379 7 Li s 102 -11.523209 6 Li s + 73 -7.362976 5 Li s 15 6.294142 1 Li px + 14 4.480796 1 Li s 17 -3.573647 1 Li pz + 134 -2.420536 7 Li pz 69 2.278307 5 Li s + 103 2.105513 6 Li px 127 -1.926071 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.089783D-02 - MO Center= -3.1D-01, -1.1D+00, -7.1D-02, r^2= 3.6D+01 + Vector 51 Occ=0.000000D+00 E= 3.035712D-02 + MO Center= -2.6D-01, -1.3D+00, -2.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.253961 5 Li s 131 -8.239912 7 Li s - 105 3.300110 6 Li pz 103 -2.963010 6 Li px - 132 -2.492541 7 Li px 76 2.465742 5 Li pz - 99 2.191127 6 Li px 127 2.195099 7 Li s - 101 -2.141409 6 Li pz 69 -2.019831 5 Li s + 73 3.397442 5 Li s 105 3.080227 6 Li pz + 131 -3.080355 7 Li s 103 -3.000830 6 Li px + 99 2.095819 6 Li px 101 -2.102155 6 Li pz + 76 2.021227 5 Li pz 132 -2.010320 7 Li px + 128 1.677227 7 Li px 72 -1.579809 5 Li pz - Vector 52 Occ=0.000000D+00 E= 3.732427D-02 - MO Center= -6.2D-01, -2.5D+00, -6.2D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 3.880712D-02 + MO Center= -8.0D-01, -2.4D+00, -7.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.862430 1 Li s 131 -8.386509 7 Li s - 73 -8.057091 5 Li s 102 -3.241579 6 Li s - 53 2.779620 4 H s 98 -2.718092 6 Li s - 33 2.474248 2 H s 10 -2.328060 1 Li s - 12 1.991286 1 Li py 134 1.908889 7 Li pz + 14 18.036746 1 Li s 131 -7.261328 7 Li s + 73 -7.019700 5 Li s 102 -3.551541 6 Li s + 33 2.683449 2 H s 98 -2.347087 6 Li s + 53 2.294700 4 H s 12 2.100264 1 Li py + 10 -2.081380 1 Li s 134 1.794948 7 Li pz - Vector 53 Occ=0.000000D+00 E= 3.770691D-02 - MO Center= -5.4D-01, -1.7D+00, -4.1D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.218371D-02 + MO Center= -4.1D-01, -1.8D+00, -3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.098803 5 Li s 131 -27.912068 7 Li s - 17 13.265441 1 Li pz 15 -12.891017 1 Li px - 33 8.373720 2 H s 53 -7.847053 4 H s - 74 -4.887520 5 Li px 134 4.848027 7 Li pz - 76 2.838006 5 Li pz 132 -2.636839 7 Li px + 131 -24.162493 7 Li s 73 23.950929 5 Li s + 17 11.681854 1 Li pz 15 -11.513231 1 Li px + 33 8.857901 2 H s 53 -7.847679 4 H s + 134 4.274888 7 Li pz 74 -4.156394 5 Li px + 76 2.229537 5 Li pz 132 -2.172719 7 Li px - Vector 54 Occ=0.000000D+00 E= 4.736396D-02 - MO Center= -1.7D+00, -9.9D-01, -1.6D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 4.641287D-02 + MO Center= -1.5D+00, -7.4D-01, -1.6D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.862556 1 Li s 131 -14.835972 7 Li s - 73 -13.438576 5 Li s 10 -6.064056 1 Li s - 102 3.937989 6 Li s 134 3.594091 7 Li pz - 74 3.326576 5 Li px 69 3.255807 5 Li s - 127 3.269379 7 Li s 98 -2.755007 6 Li s + 14 24.039114 1 Li s 73 -14.740313 5 Li s + 131 -13.475976 7 Li s 10 -5.178395 1 Li s + 102 4.720826 6 Li s 98 -3.926280 6 Li s + 74 3.530703 5 Li px 134 3.333875 7 Li pz + 127 2.721024 7 Li s 69 2.685746 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.481499D-02 - MO Center= 1.3D-01, -1.5D+00, -6.4D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.476742D-02 + MO Center= -1.9D-02, -1.6D+00, 3.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.988788 6 Li s 53 9.580165 4 H s - 33 8.496415 2 H s 10 7.078312 1 Li s - 14 -6.101106 1 Li s 69 -4.308506 5 Li s - 127 -3.721953 7 Li s 131 2.966359 7 Li s - 101 2.642976 6 Li pz 99 2.614882 6 Li px + 14 9.816052 1 Li s 98 9.470850 6 Li s + 33 -8.913560 2 H s 53 -8.764459 4 H s + 10 -7.857792 1 Li s 127 4.625287 7 Li s + 69 4.566929 5 Li s 73 -4.269987 5 Li s + 131 -3.927171 7 Li s 99 -2.581160 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.415386D-02 - MO Center= -1.4D-01, -9.3D-01, -1.8D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.332311D-02 + MO Center= -6.5D-02, -1.0D+00, -1.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.690959 2 H s 53 -6.471391 4 H s - 127 -4.298334 7 Li s 69 4.232341 5 Li s - 72 1.838532 5 Li pz 128 -1.818718 7 Li px - 99 1.350478 6 Li px 15 -1.336186 1 Li px - 17 1.310636 1 Li pz 101 -1.218578 6 Li pz + 53 -7.380615 4 H s 33 6.718193 2 H s + 69 4.686712 5 Li s 127 -4.359538 7 Li s + 73 3.712447 5 Li s 131 -3.638533 7 Li s + 17 2.940250 1 Li pz 15 -2.834978 1 Li px + 72 1.940291 5 Li pz 128 -1.779438 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.050129D-02 - MO Center= -3.6D-01, -7.4D-01, -4.4D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 7.177029D-02 + MO Center= -6.5D-01, -1.4D+00, -6.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.136777 4 H s 33 7.770893 2 H s - 10 -4.827019 1 Li s 102 3.680760 6 Li s - 73 -3.095572 5 Li s 14 2.290908 1 Li s - 98 -2.278766 6 Li s 131 -2.083858 7 Li s - 127 -2.050669 7 Li s 69 -1.910146 5 Li s + 33 9.656556 2 H s 53 8.983915 4 H s + 10 -4.705190 1 Li s 102 3.538640 6 Li s + 127 -2.950686 7 Li s 98 -2.768635 6 Li s + 69 -2.539221 5 Li s 131 -2.441370 7 Li s + 73 -2.274259 5 Li s 11 -2.048312 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.471523D-02 - MO Center= -6.6D-02, 9.9D-01, -1.8D-02, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 7.939792D-02 + MO Center= 1.2D-01, 1.4D+00, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.652439 6 Li s 53 6.550004 4 H s - 33 6.380980 2 H s 73 -3.515123 5 Li s - 131 -3.381937 7 Li s 69 -3.131181 5 Li s - 127 -3.067705 7 Li s 150 -2.809914 8 H s - 43 2.407841 3 H s 98 -2.335476 6 Li s + 102 11.093879 6 Li s 14 -4.609289 1 Li s + 53 3.311645 4 H s 33 3.201158 2 H s + 131 -2.989555 7 Li s 150 -2.952202 8 H s + 73 -2.870856 5 Li s 43 2.523571 3 H s + 103 -1.997706 6 Li px 105 -1.965283 6 Li pz - Vector 59 Occ=0.000000D+00 E= 8.514621D-02 - MO Center= -7.6D-01, -1.5D+00, -6.5D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.600360D-02 + MO Center= -7.0D-01, -1.3D+00, -6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.175353 7 Li s 73 7.524596 5 Li s - 127 5.394393 7 Li s 69 -5.337131 5 Li s - 13 -4.301454 1 Li pz 11 4.137994 1 Li px - 17 3.761460 1 Li pz 15 -3.670996 1 Li px - 130 -2.235348 7 Li pz 70 2.142207 5 Li px + 73 7.857686 5 Li s 131 -7.824372 7 Li s + 69 -4.337202 5 Li s 127 4.323864 7 Li s + 13 -3.978156 1 Li pz 11 3.880460 1 Li px + 17 3.728640 1 Li pz 15 -3.700763 1 Li px + 130 -2.058106 7 Li pz 70 2.046431 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.506846D-02 - MO Center= -2.3D-01, -1.3D+00, -3.6D-01, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 9.357642D-02 + MO Center= -1.8D-01, -1.5D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.947925 4 H s 33 5.806610 2 H s - 127 -4.041699 7 Li s 69 3.893126 5 Li s - 73 -2.464511 5 Li s 131 2.092812 7 Li s - 13 1.514410 1 Li pz 11 -1.494383 1 Li px - 97 -1.206492 6 Li pz 128 -1.191448 7 Li px + 33 7.138977 2 H s 53 -6.863027 4 H s + 69 6.118192 5 Li s 127 -6.099199 7 Li s + 131 3.504453 7 Li s 73 -3.463288 5 Li s + 13 3.059200 1 Li pz 11 -2.996040 1 Li px + 17 -1.619195 1 Li pz 95 1.581769 6 Li px - Vector 61 Occ=0.000000D+00 E= 9.657895D-02 - MO Center= 2.1D-01, 1.2D+00, 2.4D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.522904D-02 + MO Center= 2.2D-01, 1.7D+00, 2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.844147 6 Li s 150 -3.245832 8 H s - 14 -3.143333 1 Li s 43 3.002081 3 H s - 98 2.953004 6 Li s 10 -2.388413 1 Li s - 149 1.834555 8 H s 42 -1.739656 3 H s - 73 -1.388837 5 Li s 131 -1.347154 7 Li s + 102 9.366030 6 Li s 14 -7.638345 1 Li s + 150 -3.541552 8 H s 43 3.517364 3 H s + 98 2.741687 6 Li s 10 -2.486719 1 Li s + 42 -1.936155 3 H s 149 1.933123 8 H s + 103 -1.309941 6 Li px 17 -1.271174 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.102457D-01 - MO Center= -6.3D-01, -1.5D+00, -7.9D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.062383D-01 + MO Center= -7.6D-01, -1.4D+00, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.910275 4 H s 127 -5.742176 7 Li s - 69 5.661729 5 Li s 33 5.422281 2 H s - 13 3.196242 1 Li pz 11 -3.046319 1 Li px - 131 2.536375 7 Li s 73 -2.311344 5 Li s - 130 1.357909 7 Li pz 128 -1.324464 7 Li px + 69 5.279714 5 Li s 127 -5.300733 7 Li s + 33 4.913522 2 H s 53 -4.657394 4 H s + 13 3.090795 1 Li pz 11 -3.021265 1 Li px + 130 1.392794 7 Li pz 70 -1.351744 5 Li px + 131 1.357826 7 Li s 73 -1.345261 5 Li s - Vector 63 Occ=0.000000D+00 E= 1.278122D-01 - MO Center= -4.2D-02, -1.3D+00, 2.0D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.258464D-01 + MO Center= 2.0D-01, -1.4D+00, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.186607 1 Li s 33 -3.882831 2 H s - 53 -3.685375 4 H s 94 1.824285 6 Li s - 95 -1.382456 6 Li px 97 -1.291615 6 Li pz - 11 1.145708 1 Li px 14 -1.126255 1 Li s - 124 1.108952 7 Li px 68 1.063978 5 Li pz + 10 3.983241 1 Li s 53 -3.846646 4 H s + 33 -3.541119 2 H s 14 -2.055140 1 Li s + 94 1.768400 6 Li s 97 -1.448915 6 Li pz + 11 1.407838 1 Li px 95 -1.376998 6 Li px + 73 1.288262 5 Li s 68 1.144308 5 Li pz - Vector 64 Occ=0.000000D+00 E= 1.341389D-01 - MO Center= 8.8D-01, -1.4D+00, -2.1D+00, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.334397D-01 + MO Center= -8.4D-01, -1.3D+00, 2.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.052653 2 H s 13 -1.580180 1 Li pz - 69 -1.444903 5 Li s 10 -0.978949 1 Li s - 98 -0.954442 6 Li s 84 -0.819791 5 Li dxy - 123 -0.793161 7 Li s 131 -0.788459 7 Li s - 124 -0.742540 7 Li px 102 0.724013 6 Li s + 33 4.479686 2 H s 53 -4.171475 4 H s + 13 -2.445015 1 Li pz 11 2.293210 1 Li px + 127 1.936341 7 Li s 69 -1.796400 5 Li s + 130 -1.034561 7 Li pz 123 -1.007611 7 Li s + 95 0.954787 6 Li px 70 0.925593 5 Li px - Vector 65 Occ=0.000000D+00 E= 1.353927D-01 - MO Center= -2.0D+00, -1.3D+00, 1.0D+00, r^2= 1.2D+01 + Vector 65 Occ=0.000000D+00 E= 1.371730D-01 + MO Center= -4.0D-01, -1.4D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.329588 4 H s 33 -2.309917 2 H s - 11 -2.079978 1 Li px 127 -1.797955 7 Li s - 13 1.498013 1 Li pz 65 -1.003624 5 Li s - 130 0.864139 7 Li pz 68 -0.848888 5 Li pz - 73 -0.785198 5 Li s 95 -0.786285 6 Li px + 33 3.151537 2 H s 53 2.761563 4 H s + 10 -1.786116 1 Li s 13 -1.066731 1 Li pz + 69 -1.070626 5 Li s 98 -0.730586 6 Li s + 94 -0.688925 6 Li s 14 0.640809 1 Li s + 85 -0.572041 5 Li dxz 86 0.518159 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 1.455030D-01 - MO Center= -7.9D-01, -1.2D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.444352D-01 + MO Center= -6.7D-01, -1.2D+00, -8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.375819 4 H s 33 3.332744 2 H s - 102 -3.198708 6 Li s 98 -2.373852 6 Li s - 73 1.339931 5 Li s 131 1.309366 7 Li s - 94 -0.983920 6 Li s 145 0.829461 7 Li dyz - 84 0.818127 5 Li dxy 127 -0.690166 7 Li s + 33 2.679799 2 H s 53 2.479250 4 H s + 102 -2.256470 6 Li s 98 -1.555782 6 Li s + 84 1.011498 5 Li dxy 145 0.989642 7 Li dyz + 73 0.873230 5 Li s 131 0.861931 7 Li s + 94 -0.788551 6 Li s 69 -0.572195 5 Li s - Vector 67 Occ=0.000000D+00 E= 1.688311D-01 - MO Center= -4.1D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.669633D-01 + MO Center= -3.5D-01, -1.2D+00, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.627726 6 Li s 14 -2.541890 1 Li s - 98 -1.748881 6 Li s 10 1.313687 1 Li s - 53 1.187893 4 H s 33 1.110447 2 H s - 131 -0.919403 7 Li s 73 -0.909156 5 Li s - 87 -0.911563 5 Li dyz 142 -0.886243 7 Li dxy + 102 3.018761 6 Li s 98 -1.415552 6 Li s + 14 -1.204550 1 Li s 10 1.087345 1 Li s + 87 -0.992095 5 Li dyz 142 -0.909302 7 Li dxy + 33 0.801316 2 H s 73 -0.792772 5 Li s + 131 -0.795154 7 Li s 145 0.755146 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.835919D-01 - MO Center= 1.8D-01, -1.2D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.820487D-01 + MO Center= 2.3D-01, -1.4D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.223144 4 H s 33 -1.096988 2 H s - 116 1.017150 6 Li dyz 113 -1.010522 6 Li dxy - 52 0.863218 4 H s 32 -0.858197 2 H s - 142 -0.836813 7 Li dxy 87 0.803341 5 Li dyz - 131 -0.553280 7 Li s 73 0.489553 5 Li s + 113 1.108371 6 Li dxy 116 -1.083824 6 Li dyz + 142 0.935190 7 Li dxy 33 0.875261 2 H s + 87 -0.833734 5 Li dyz 53 -0.794309 4 H s + 32 0.651713 2 H s 52 -0.592692 4 H s + 84 -0.346845 5 Li dxy 95 0.322556 6 Li px - Vector 69 Occ=0.000000D+00 E= 2.019896D-01 - MO Center= -1.7D-01, -1.2D+00, -2.3D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 1.993339D-01 + MO Center= -2.3D-01, -1.3D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.472991 6 Li s 69 -1.915891 5 Li s - 127 -1.881196 7 Li s 10 1.510544 1 Li s - 53 -1.506502 4 H s 101 -1.266989 6 Li pz - 33 -1.258191 2 H s 99 -1.245500 6 Li px - 85 1.133410 5 Li dxz 143 1.104597 7 Li dxz + 98 3.923181 6 Li s 33 -2.032280 2 H s + 53 -1.970762 4 H s 127 -1.681449 7 Li s + 69 -1.603871 5 Li s 14 1.332510 1 Li s + 99 -1.317152 6 Li px 101 -1.292433 6 Li pz + 102 -1.235611 6 Li s 85 1.119822 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.142300D-01 - MO Center= -2.2D-01, -1.6D+00, -3.1D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.154336D-01 + MO Center= -2.6D-01, -1.6D+00, -6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.824061 4 H s 33 11.237845 2 H s - 98 -8.740326 6 Li s 14 -3.906149 1 Li s - 94 -3.706203 6 Li s 69 -3.214837 5 Li s - 127 -3.052227 7 Li s 102 2.829638 6 Li s - 6 -2.635359 1 Li s 65 -2.620204 5 Li s + 33 12.428266 2 H s 53 10.969944 4 H s + 98 -9.340998 6 Li s 94 -3.853174 6 Li s + 102 3.776152 6 Li s 14 -3.519068 1 Li s + 127 -3.400214 7 Li s 69 -2.947941 5 Li s + 6 -2.679855 1 Li s 123 -2.617143 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.260169D-01 - MO Center= 3.6D-01, -1.1D+00, 3.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.223700D-01 + MO Center= 4.2D-01, -1.3D+00, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.663958 6 Li s 14 -4.969981 1 Li s - 53 -3.397370 4 H s 33 -2.842927 2 H s - 131 2.814120 7 Li s 73 2.562962 5 Li s - 52 -1.698988 4 H s 32 -1.401832 2 H s - 94 1.318033 6 Li s 101 -1.218698 6 Li pz + 14 4.683643 1 Li s 98 -4.199026 6 Li s + 131 -2.445161 7 Li s 73 -2.338707 5 Li s + 33 1.605060 2 H s 69 1.607232 5 Li s + 32 1.504645 2 H s 115 1.273015 6 Li dyy + 127 1.267149 7 Li s 52 1.056415 4 H s - Vector 72 Occ=0.000000D+00 E= 2.328179D-01 - MO Center= -6.0D-01, -1.5D+00, -4.8D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.345946D-01 + MO Center= -2.8D-01, -1.4D+00, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.167127 7 Li s 73 4.933433 5 Li s - 17 3.313839 1 Li pz 15 -3.199670 1 Li px - 33 -2.651332 2 H s 53 2.357936 4 H s - 9 1.138673 1 Li pz 7 -1.098592 1 Li px - 134 1.036272 7 Li pz 99 -1.013882 6 Li px + 73 5.401132 5 Li s 131 -5.172475 7 Li s + 17 3.961881 1 Li pz 15 -3.906453 1 Li px + 69 2.397452 5 Li s 127 -2.399817 7 Li s + 74 -1.283011 5 Li px 134 1.272990 7 Li pz + 53 -1.245156 4 H s 52 -1.218668 4 H s - Vector 73 Occ=0.000000D+00 E= 2.409974D-01 - MO Center= -3.9D-01, -1.3D+00, -3.9D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.424783D-01 + MO Center= -8.3D-01, -1.5D+00, -7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.686797 2 H s 53 -6.615293 4 H s - 69 3.918433 5 Li s 127 -3.897342 7 Li s - 52 -2.956137 4 H s 32 2.900807 2 H s - 68 2.037408 5 Li pz 65 1.965832 5 Li s - 124 -1.973249 7 Li px 123 -1.876519 7 Li s + 53 7.082621 4 H s 33 -6.280494 2 H s + 131 -4.110616 7 Li s 73 3.924915 5 Li s + 69 -2.942229 5 Li s 127 2.895068 7 Li s + 32 -2.302351 2 H s 52 2.200987 4 H s + 97 1.818284 6 Li pz 95 -1.658890 6 Li px - Vector 74 Occ=0.000000D+00 E= 2.539007D-01 - MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 9.2D+00 + Vector 74 Occ=0.000000D+00 E= 2.528905D-01 + MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.212785 6 Li s 14 -2.224666 1 Li s - 116 -1.163067 6 Li dyz 25 -1.154481 1 Li dxy - 113 -1.152814 6 Li dxy 28 -1.128705 1 Li dyz - 27 -0.876167 1 Li dyy 53 0.733546 4 H s - 8 -0.657954 1 Li py 115 -0.660190 6 Li dyy + 102 2.739823 6 Li s 14 -1.514921 1 Li s + 25 -1.517552 1 Li dxy 28 -1.495984 1 Li dyz + 113 -1.395977 6 Li dxy 116 -1.372349 6 Li dyz + 8 -0.712859 1 Li py 52 -0.638005 4 H s + 96 0.631768 6 Li py 73 -0.602723 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.620415D-01 - MO Center= -9.7D-01, -1.7D+00, -9.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.672836D-01 + MO Center= -9.6D-01, -1.6D+00, -9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.243364 2 H s 53 -4.252451 4 H s - 32 3.335965 2 H s 52 -3.190947 4 H s - 95 1.799934 6 Li px 97 -1.657454 6 Li pz - 124 -1.639628 7 Li px 68 1.627226 5 Li pz - 65 1.450672 5 Li s 123 -1.418101 7 Li s + 33 4.241127 2 H s 53 -4.186564 4 H s + 32 3.198344 2 H s 52 -3.143627 4 H s + 97 -1.751304 6 Li pz 95 1.639947 6 Li px + 68 1.563499 5 Li pz 124 -1.565282 7 Li px + 123 -1.337676 7 Li s 65 1.282971 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.759500D-01 - MO Center= -9.7D-02, -1.2D+00, -3.3D-01, r^2= 2.0D+01 + Vector 76 Occ=0.000000D+00 E= 2.765969D-01 + MO Center= -2.6D-02, -1.3D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.580387 4 H s 52 5.276591 4 H s - 94 -4.842033 6 Li s 33 4.801176 2 H s - 32 4.707674 2 H s 14 -3.718901 1 Li s - 68 -3.485393 5 Li pz 102 3.446376 6 Li s - 65 -3.416088 5 Li s 10 -3.308089 1 Li s + 14 5.706966 1 Li s 33 -5.313137 2 H s + 94 5.275910 6 Li s 32 -5.073549 2 H s + 53 -4.259510 4 H s 52 -4.202908 4 H s + 102 -4.146033 6 Li s 95 -3.692711 6 Li px + 97 -3.243069 6 Li pz 124 3.215426 7 Li px - Vector 77 Occ=0.000000D+00 E= 2.884560D-01 - MO Center= -7.0D-01, -1.7D+00, -5.6D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.901798D-01 + MO Center= -7.3D-01, -1.6D+00, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.174461 2 H s 53 -7.842618 4 H s - 32 5.446604 2 H s 52 -4.995687 4 H s - 127 -3.648829 7 Li s 95 3.518449 6 Li px - 69 3.493979 5 Li s 124 -3.337339 7 Li px - 68 3.096713 5 Li pz 123 -3.038269 7 Li s + 53 -7.790057 4 H s 33 7.666763 2 H s + 52 -5.066976 4 H s 32 4.813806 2 H s + 97 -3.475103 6 Li pz 69 3.203571 5 Li s + 68 2.991085 5 Li pz 127 -2.950890 7 Li s + 124 -2.713798 7 Li px 65 2.548689 5 Li s - Vector 78 Occ=0.000000D+00 E= 2.994035D-01 - MO Center= -1.4D-01, -1.2D+00, -1.1D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.986638D-01 + MO Center= -2.2D-01, -1.3D+00, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.728674 1 Li s 102 -10.213052 6 Li s - 10 -5.326640 1 Li s 6 -4.362465 1 Li s - 9 -3.759535 1 Li pz 7 -3.695557 1 Li px - 97 -3.378742 6 Li pz 94 3.357378 6 Li s - 73 -3.238145 5 Li s 33 3.078086 2 H s + 14 16.027974 1 Li s 102 -11.012288 6 Li s + 10 -5.570246 1 Li s 6 -4.598566 1 Li s + 7 -4.007670 1 Li px 9 -3.741515 1 Li pz + 53 3.679980 4 H s 95 -3.211677 6 Li px + 114 2.949592 6 Li dxz 94 2.840613 6 Li s - Vector 79 Occ=0.000000D+00 E= 3.133970D-01 - MO Center= -6.6D-01, -1.3D+00, -7.4D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.116587D-01 + MO Center= -5.7D-01, -1.3D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.127984 5 Li s 131 -6.848763 7 Li s - 69 -3.971378 5 Li s 127 3.809877 7 Li s - 53 3.250077 4 H s 33 -2.963696 2 H s - 17 2.712699 1 Li pz 15 -2.648616 1 Li px - 65 -2.561248 5 Li s 123 2.362238 7 Li s + 131 -6.692495 7 Li s 73 6.538283 5 Li s + 53 5.466221 4 H s 33 -5.142546 2 H s + 69 -5.114466 5 Li s 127 4.928100 7 Li s + 65 -3.194825 5 Li s 123 3.029491 7 Li s + 52 2.892791 4 H s 32 -2.682871 2 H s - Vector 80 Occ=0.000000D+00 E= 3.314183D-01 - MO Center= -5.4D-01, -5.4D-01, -3.3D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.304153D-01 + MO Center= -4.0D-01, -3.0D-01, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.604465 1 Li s 131 -6.559302 7 Li s - 73 -5.829691 5 Li s 10 -3.112318 1 Li s - 123 2.598393 7 Li s 65 2.311829 5 Li s - 127 1.920648 7 Li s 26 1.807157 1 Li dxz - 69 1.621563 5 Li s 124 1.468482 7 Li px + 14 10.607472 1 Li s 73 -6.365781 5 Li s + 131 -6.312419 7 Li s 10 -2.824800 1 Li s + 65 2.577182 5 Li s 123 2.487762 7 Li s + 69 1.917586 5 Li s 127 1.813270 7 Li s + 26 1.760536 1 Li dxz 68 1.593229 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.554717D-01 - MO Center= -1.8D-01, 9.7D-01, -6.1D-02, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.521917D-01 + MO Center= 3.4D-02, 1.3D+00, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.702160 6 Li s 14 -4.621348 1 Li s - 33 4.269868 2 H s 53 3.985953 4 H s - 131 -3.650800 7 Li s 98 -3.618857 6 Li s - 73 -2.801900 5 Li s 103 -2.049195 6 Li px - 105 -1.946260 6 Li pz 94 -1.623973 6 Li s + 102 9.358841 6 Li s 131 -4.043627 7 Li s + 33 3.841715 2 H s 53 3.734302 4 H s + 98 -3.473579 6 Li s 73 -3.324119 5 Li s + 94 -1.652345 6 Li s 103 -1.656186 6 Li px + 105 -1.587202 6 Li pz 95 1.559159 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.626441D-01 - MO Center= -1.8D-01, -1.1D+00, -4.2D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.618503D-01 + MO Center= -1.2D-01, -1.0D+00, -9.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 11.953525 7 Li s 73 -9.946131 5 Li s - 53 6.933721 4 H s 33 -5.434409 2 H s - 17 -4.509432 1 Li pz 15 4.453139 1 Li px - 52 2.826348 4 H s 32 -2.681143 2 H s - 97 2.212836 6 Li pz 88 -2.172250 5 Li dzz + 73 6.810066 5 Li s 14 -5.874449 1 Li s + 33 4.669123 2 H s 10 2.724989 1 Li s + 102 -2.309939 6 Li s 6 2.287175 1 Li s + 127 -2.150703 7 Li s 69 -2.021194 5 Li s + 53 1.619887 4 H s 65 -1.519774 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.649929D-01 - MO Center= 2.4D-01, 3.1D-01, 2.1D-01, r^2= 1.9D+01 + Vector 83 Occ=0.000000D+00 E= 3.628726D-01 + MO Center= -2.4D-01, -1.2D+00, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.476360 6 Li s 73 -7.487378 5 Li s - 131 -3.472633 7 Li s 14 3.083235 1 Li s - 33 -2.841480 2 H s 10 -2.367674 1 Li s - 6 -1.763964 1 Li s 94 -1.690035 6 Li s - 127 1.657384 7 Li s 69 1.600443 5 Li s + 131 12.928771 7 Li s 73 -11.016273 5 Li s + 53 7.380445 4 H s 33 -6.107781 2 H s + 17 -5.256762 1 Li pz 15 5.057060 1 Li px + 52 2.992187 4 H s 32 -2.939896 2 H s + 95 -2.364577 6 Li px 97 2.373940 6 Li pz - Vector 84 Occ=0.000000D+00 E= 3.659932D-01 - MO Center= -2.5D-01, -6.9D-01, -6.1D-01, r^2= 1.8D+01 + Vector 84 Occ=0.000000D+00 E= 3.648184D-01 + MO Center= -5.1D-01, -2.6D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.248978 1 Li s 102 -6.047898 6 Li s - 33 -3.800074 2 H s 53 -3.250278 4 H s - 98 2.017253 6 Li s 127 1.326384 7 Li s - 69 1.253883 5 Li s 6 -1.178342 1 Li s - 103 1.174282 6 Li px 112 1.114550 6 Li dxx + 102 5.970808 6 Li s 14 -3.085872 1 Li s + 53 2.489427 4 H s 33 2.011788 2 H s + 73 -1.585309 5 Li s 98 -1.400002 6 Li s + 105 -1.087409 6 Li pz 103 -1.071294 6 Li px + 131 -0.970234 7 Li s 125 0.942234 7 Li py - Vector 85 Occ=0.000000D+00 E= 3.719327D-01 - MO Center= -8.6D-01, -1.3D+00, -6.0D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.717873D-01 + MO Center= -9.7D-01, -1.2D+00, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.205074 7 Li py 73 1.148925 5 Li s - 67 1.104844 5 Li py 131 -1.104622 7 Li s - 121 0.890917 7 Li py 129 0.816337 7 Li py - 63 -0.809533 5 Li py 71 -0.738252 5 Li py - 102 -0.679359 6 Li s 14 0.613870 1 Li s + 14 4.410187 1 Li s 73 -2.784822 5 Li s + 94 -2.295313 6 Li s 98 -2.065012 6 Li s + 53 1.724595 4 H s 10 1.572375 1 Li s + 126 -0.982971 7 Li pz 69 -0.958320 5 Li s + 15 0.918586 1 Li px 131 -0.916207 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.736291D-01 - MO Center= -7.2D-01, -1.2D+00, -5.1D-01, r^2= 1.5D+01 + Vector 86 Occ=0.000000D+00 E= 3.719747D-01 + MO Center= -1.3D-01, -1.3D+00, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.269701 1 Li s 94 -2.551388 6 Li s - 98 -2.450938 6 Li s 33 2.129001 2 H s - 73 -2.103678 5 Li s 53 2.026276 4 H s - 131 -1.942067 7 Li s 10 1.795988 1 Li s - 32 1.101934 2 H s 102 -1.046564 6 Li s + 14 2.273352 1 Li s 131 -1.806019 7 Li s + 94 -1.258785 6 Li s 67 1.195060 5 Li py + 98 -1.176443 6 Li s 33 0.991653 2 H s + 125 -0.936712 7 Li py 63 -0.863869 5 Li py + 10 0.853438 1 Li s 127 -0.800478 7 Li s - Vector 87 Occ=0.000000D+00 E= 3.881851D-01 - MO Center= 4.0D-03, -1.4D+00, -9.6D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.861119D-01 + MO Center= -1.7D-01, -1.4D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.459119 6 Li s 131 -2.268223 7 Li s - 33 -2.195290 2 H s 73 -2.103409 5 Li s - 94 -1.993615 6 Li s 115 1.401272 6 Li dyy - 112 1.281989 6 Li dxx 13 1.053867 1 Li pz - 117 1.021199 6 Li dzz 53 -0.982820 4 H s + 102 4.071102 6 Li s 33 -2.843701 2 H s + 73 -2.294356 5 Li s 53 -2.001962 4 H s + 94 -2.006484 6 Li s 131 -1.991218 7 Li s + 115 1.614982 6 Li dyy 112 1.596917 6 Li dxx + 117 1.400816 6 Li dzz 69 1.237227 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.905009D-01 - MO Center= -4.7D-01, -1.2D+00, 4.3D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.888226D-01 + MO Center= -3.1D-01, -1.3D+00, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.197941 4 H s 33 -2.304933 2 H s - 11 -1.105673 1 Li px 102 -1.064200 6 Li s - 126 -0.842880 7 Li pz 7 0.830482 1 Li px - 117 -0.834015 6 Li dzz 13 0.752913 1 Li pz - 131 0.729451 7 Li s 31 -0.713566 2 H s + 33 2.900213 2 H s 53 -2.723157 4 H s + 11 1.019502 1 Li px 117 0.776489 6 Li dzz + 141 -0.765262 7 Li dxx 126 0.742538 7 Li pz + 13 -0.724786 1 Li pz 99 0.725211 6 Li px + 31 0.710922 2 H s 102 0.711505 6 Li s - Vector 89 Occ=0.000000D+00 E= 3.937961D-01 - MO Center= 5.4D-01, -9.7D-01, 5.5D-01, r^2= 8.4D+00 + Vector 89 Occ=0.000000D+00 E= 3.926975D-01 + MO Center= 7.1D-01, -9.6D-01, 7.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.228030 6 Li s 53 1.462706 4 H s - 33 1.332364 2 H s 96 -1.249616 6 Li py - 92 1.084921 6 Li py 100 1.082302 6 Li py - 98 -0.925699 6 Li s 73 -0.814013 5 Li s - 131 -0.803877 7 Li s 97 0.756741 6 Li pz + 96 1.469633 6 Li py 92 -1.136702 6 Li py + 53 -1.086204 4 H s 100 -1.070979 6 Li py + 33 -0.709855 2 H s 8 -0.578712 1 Li py + 104 0.573130 6 Li py 98 0.470140 6 Li s + 117 0.465647 6 Li dzz 123 -0.455693 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.100722D-01 - MO Center= -9.4D-01, -1.6D+00, -9.2D-01, r^2= 7.4D+00 + Vector 90 Occ=0.000000D+00 E= 4.111437D-01 + MO Center= -9.6D-01, -1.3D+00, -9.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.595421 1 Li py 12 -1.151555 1 Li py - 4 -1.099583 1 Li py 33 1.090023 2 H s - 53 1.082942 4 H s 98 -0.836785 6 Li s - 16 0.745126 1 Li py 94 -0.715585 6 Li s - 32 0.549745 2 H s 52 0.542009 4 H s + 8 1.665620 1 Li py 33 1.599472 2 H s + 53 1.484313 4 H s 12 -1.222042 1 Li py + 4 -1.167310 1 Li py 98 -0.977622 6 Li s + 16 0.791680 1 Li py 32 0.756734 2 H s + 102 0.737908 6 Li s 94 -0.708637 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.143061D-01 - MO Center= -4.1D-02, -1.4D+00, -1.0D-01, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.152834D-01 + MO Center= -1.7D-01, -1.5D+00, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.283316 4 H s 33 3.593700 2 H s - 97 2.876025 6 Li pz 26 2.651776 1 Li dxz - 95 2.434264 6 Li px 7 2.303629 1 Li px - 9 2.180069 1 Li pz 114 -2.177134 6 Li dxz - 117 -2.147614 6 Li dzz 112 -2.012182 6 Li dxx + 33 4.804713 2 H s 53 4.220611 4 H s + 95 3.013242 6 Li px 97 2.582162 6 Li pz + 98 -2.476439 6 Li s 112 -2.221196 6 Li dxx + 114 -2.216617 6 Li dxz 26 2.200864 1 Li dxz + 7 2.092491 1 Li px 9 2.077704 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.201414D-01 - MO Center= -3.8D-01, -1.3D+00, -1.5D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.217649D-01 + MO Center= -1.8D-01, -1.4D+00, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.248184 2 H s 53 -3.349311 4 H s - 32 3.016794 2 H s 95 2.994821 6 Li px - 52 -2.525580 4 H s 97 -2.477180 6 Li pz - 73 -1.874062 5 Li s 131 1.814931 7 Li s - 126 1.654491 7 Li pz 127 -1.455553 7 Li s + 53 4.760973 4 H s 33 -4.169653 2 H s + 97 3.170760 6 Li pz 52 2.910541 4 H s + 32 -2.714710 2 H s 95 -2.665524 6 Li px + 131 -2.568373 7 Li s 73 2.490688 5 Li s + 69 -1.918998 5 Li s 127 1.748450 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.473499D-01 - MO Center= -7.4D-01, -1.3D+00, -7.4D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.472212D-01 + MO Center= -7.1D-01, -1.3D+00, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.654702 4 H s 33 6.029217 2 H s - 26 -4.717319 1 Li dxz 98 -4.314235 6 Li s - 68 -3.430566 5 Li pz 124 -3.309821 7 Li px - 52 3.075837 4 H s 88 -2.883713 5 Li dzz - 141 -2.799002 7 Li dxx 32 2.701041 2 H s + 53 6.101414 4 H s 33 5.950985 2 H s + 26 -5.298495 1 Li dxz 98 -4.446857 6 Li s + 68 -3.263074 5 Li pz 124 -3.107529 7 Li px + 88 -2.736695 5 Li dzz 52 2.674593 4 H s + 141 -2.615956 7 Li dxx 83 -2.585155 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.589575D-01 - MO Center= 7.9D-01, 4.1D+00, 8.1D-01, r^2= 2.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.628643D-01 + MO Center= 6.4D-01, 4.0D+00, 6.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.891205 7 Li s 73 1.812855 5 Li s - 15 -0.500741 1 Li px 17 0.488402 1 Li pz - 47 -0.405031 3 H px 49 0.403128 3 H pz - 154 -0.404463 8 H px 156 0.402408 8 H pz - 132 -0.358755 7 Li px 76 0.349790 5 Li pz + 131 -1.656753 7 Li s 73 1.592229 5 Li s + 52 -1.139390 4 H s 32 1.112006 2 H s + 9 -1.024834 1 Li pz 7 0.967147 1 Li px + 13 0.776235 1 Li pz 11 -0.760451 1 Li px + 127 -0.695034 7 Li s 69 0.674666 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.739413D-01 - MO Center= -8.8D-01, -1.6D+00, -9.6D-01, r^2= 8.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.711161D-01 + MO Center= -8.4D-01, -1.1D+00, -8.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.953480 2 H s 52 -4.678614 4 H s - 131 4.594751 7 Li s 73 -4.563088 5 Li s - 7 4.123195 1 Li px 9 -3.880475 1 Li pz - 33 3.622777 2 H s 127 -3.507358 7 Li s - 69 3.342536 5 Li s 53 -3.292836 4 H s + 73 6.266209 5 Li s 131 -6.172121 7 Li s + 52 4.864109 4 H s 32 -4.812541 2 H s + 9 4.115245 1 Li pz 33 -3.965146 2 H s + 69 -3.966785 5 Li s 127 3.972951 7 Li s + 7 -3.842026 1 Li px 53 3.743299 4 H s - Vector 96 Occ=0.000000D+00 E= 4.854884D-01 - MO Center= -6.6D-01, -1.2D+00, -5.8D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.882781D-01 + MO Center= -5.7D-01, -1.2D+00, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.844102 1 Li dzz 24 3.729147 1 Li dxx - 9 3.293212 1 Li pz 7 2.824585 1 Li px - 32 -2.714497 2 H s 102 2.700660 6 Li s - 97 2.628068 6 Li pz 95 2.315639 6 Li px - 98 2.294319 6 Li s 6 -2.164489 1 Li s + 24 3.603916 1 Li dxx 29 3.612456 1 Li dzz + 98 3.236887 6 Li s 7 3.068598 1 Li px + 9 2.977166 1 Li pz 53 -2.696432 4 H s + 33 -2.582163 2 H s 95 2.492215 6 Li px + 52 -2.470759 4 H s 32 -2.300212 2 H s - Vector 97 Occ=0.000000D+00 E= 5.038560D-01 - MO Center= 7.5D-01, 3.6D+00, 7.8D-01, r^2= 7.3D+00 + Vector 97 Occ=0.000000D+00 E= 4.955049D-01 + MO Center= 6.5D-01, 3.6D+00, 6.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.817248 6 Li s 53 -5.442456 4 H s - 33 -5.042289 2 H s 102 -2.514141 6 Li s - 52 -1.783148 4 H s 32 -1.637623 2 H s - 99 -1.517496 6 Li px 101 -1.482418 6 Li pz - 94 1.404479 6 Li s 14 1.367883 1 Li s + 98 4.057405 6 Li s 33 -3.375336 2 H s + 53 -3.295436 4 H s 102 -2.150234 6 Li s + 24 -1.391864 1 Li dxx 29 -1.392830 1 Li dzz + 6 1.257708 1 Li s 94 1.077963 6 Li s + 14 1.038515 1 Li s 95 -0.996465 6 Li px + + Vector 98 Occ=0.000000D+00 E= 5.194916D-01 + MO Center= -2.6D-01, -1.3D+00, -3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.798833 5 Li s 131 -2.803933 7 Li s + 65 2.625226 5 Li s 123 -2.377866 7 Li s + 88 -2.301082 5 Li dzz 124 2.306354 7 Li px + 141 2.308718 7 Li dxx 9 -2.274114 1 Li pz + 7 2.198315 1 Li px 68 -2.201951 5 Li pz + + Vector 99 Occ=0.000000D+00 E= 5.241495D-01 + MO Center= 1.9D-01, -6.4D-01, 2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.195003 2 H s 53 6.211739 4 H s + 52 5.033413 4 H s 32 4.902785 2 H s + 98 -4.255221 6 Li s 112 -3.290933 6 Li dxx + 117 -3.249290 6 Li dzz 95 3.032676 6 Li px + 97 2.979586 6 Li pz 6 2.299938 1 Li s + + Vector 100 Occ=0.000000D+00 E= 5.359155D-01 + MO Center= 6.4D-01, 3.6D+00, 6.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.321801 6 Li s 14 -4.908150 1 Li s + 149 3.597968 8 H s 42 -3.460691 3 H s + 53 3.101038 4 H s 33 3.080025 2 H s + 150 -3.003881 8 H s 43 2.819842 3 H s + 52 2.352026 4 H s 32 2.287871 2 H s + + Vector 101 Occ=0.000000D+00 E= 6.020096D-01 + MO Center= 1.3D-01, -1.6D+00, 2.0D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.215233 4 H s 32 8.113145 2 H s + 97 -3.196112 6 Li pz 95 3.078076 6 Li px + 123 -2.835310 7 Li s 65 2.780696 5 Li s + 68 2.600324 5 Li pz 124 -2.474559 7 Li px + 33 2.003742 2 H s 117 1.646872 6 Li dzz + + Vector 102 Occ=0.000000D+00 E= 6.206806D-01 + MO Center= -3.1D-02, -1.6D+00, 7.7D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.408079 2 H s 52 6.919390 4 H s + 94 -5.208619 6 Li s 6 -3.257193 1 Li s + 124 -2.928986 7 Li px 68 -2.851976 5 Li pz + 95 2.531389 6 Li px 97 2.413588 6 Li pz + 123 -2.355706 7 Li s 65 -2.090237 5 Li s + + Vector 103 Occ=0.000000D+00 E= 6.689169D-01 + MO Center= -4.2D-03, -1.3D+00, 2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.304593 2 H s 52 -2.152071 4 H s + 73 1.634304 5 Li s 131 -1.596823 7 Li s + 123 -0.935725 7 Li s 65 0.860565 5 Li s + 38 0.813065 2 H py 17 0.804556 1 Li pz + 58 -0.802220 4 H py 15 -0.783419 1 Li px + + Vector 104 Occ=0.000000D+00 E= 7.020485D-01 + MO Center= 3.6D-02, -1.2D+00, -1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.274417 2 H s 52 2.247118 4 H s + 94 -1.985676 6 Li s 14 -1.313913 1 Li s + 68 -1.004969 5 Li pz 124 -0.980501 7 Li px + 97 0.938628 6 Li pz 95 0.915853 6 Li px + 123 -0.901966 7 Li s 53 0.853585 4 H s + + Vector 105 Occ=0.000000D+00 E= 7.564230D-01 + MO Center= -3.9D-01, -1.5D+00, -4.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.155155 2 H s 52 -2.840003 4 H s + 9 -1.806086 1 Li pz 7 1.774731 1 Li px + 24 1.445573 1 Li dxx 29 -1.353072 1 Li dzz + 95 1.041156 6 Li px 33 0.992437 2 H s + 97 -0.921021 6 Li pz 39 -0.875650 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.024539D-01 + MO Center= 2.1D-01, -1.4D+00, 8.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.016942 2 H s 117 1.021383 6 Li dzz + 95 1.014033 6 Li px 112 -1.015402 6 Li dxx + 97 -1.006786 6 Li pz 65 -0.961347 5 Li s + 33 0.943933 2 H s 52 -0.916319 4 H s + 123 0.852767 7 Li s 53 -0.822021 4 H s + + Vector 107 Occ=0.000000D+00 E= 8.132328D-01 + MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.330941 4 H s 32 2.249972 2 H s + 6 -1.958203 1 Li s 33 -1.854312 2 H s + 53 -1.765728 4 H s 102 -1.679097 6 Li s + 98 1.647758 6 Li s 7 -1.276477 1 Li px + 9 -1.200663 1 Li pz 14 1.158211 1 Li s + + Vector 108 Occ=0.000000D+00 E= 8.291597D-01 + MO Center= 7.4D-01, 4.3D+00, 7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.966895 6 Li s 98 -1.170690 6 Li s + 131 -0.901002 7 Li s 73 -0.862805 5 Li s + 33 0.783816 2 H s 53 0.786296 4 H s + 148 -0.746897 8 H s 41 -0.731649 3 H s + 42 0.652738 3 H s 47 0.653142 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.513379D-01 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844645 3 H px 49 -0.848662 3 H pz + 154 -0.844330 8 H px 156 0.847967 8 H pz + 73 -0.236316 5 Li s 131 0.229363 7 Li s + 32 0.140594 2 H s 52 -0.132423 4 H s + 33 0.129369 2 H s 53 -0.109228 4 H s + + Vector 110 Occ=0.000000D+00 E= 8.525566D-01 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.190989 3 H py 155 -1.195595 8 H py + 98 -0.475138 6 Li s 14 -0.423549 1 Li s + 10 0.340388 1 Li s 33 0.326222 2 H s + 53 0.325351 4 H s 73 0.320903 5 Li s + 131 0.311145 7 Li s 94 -0.283358 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.743877D-01 + MO Center= -1.9D-01, -1.3D+00, -8.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.888890 7 Li s 65 1.773280 5 Li s + 127 1.124881 7 Li s 53 -1.108203 4 H s + 33 -1.099892 2 H s 94 -1.048984 6 Li s + 69 1.032209 5 Li s 115 0.963455 6 Li dyy + 98 -0.882746 6 Li s 144 -0.744954 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.069710D+00 + MO Center= -7.3D-01, -1.3D+00, -5.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.001975 7 Li dyz 78 0.978993 5 Li dxy + 136 -0.811558 7 Li dxy 81 0.779499 5 Li dyz + 33 0.615018 2 H s 53 -0.558695 4 H s + 32 0.555460 2 H s 52 -0.540941 4 H s + 145 0.453578 7 Li dyz 84 -0.441093 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.075836D+00 + MO Center= -6.2D-01, -1.3D+00, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.147678 5 Li dxy 139 1.119217 7 Li dyz + 53 -0.842947 4 H s 33 -0.813153 2 H s + 81 0.766000 5 Li dyz 136 0.741455 7 Li dxy + 14 -0.680322 1 Li s 98 0.659829 6 Li s + 102 0.559725 6 Li s 84 -0.541933 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.079734D+00 + MO Center= -8.2D-01, -1.3D+00, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778347 1 Li s 138 -0.683295 7 Li dyy + 80 -0.653396 5 Li dyy 77 0.582814 5 Li dxx + 140 0.585056 7 Li dzz 137 0.561080 7 Li dxz + 79 0.501614 5 Li dxz 14 -0.479193 1 Li s + 73 0.456338 5 Li s 53 0.449516 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.083577D+00 + MO Center= -5.9D-01, -1.3D+00, -8.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.528539 5 Li s 131 -1.516659 7 Li s + 79 -0.769094 5 Li dxz 33 -0.741754 2 H s + 137 0.736377 7 Li dxz 17 0.690886 1 Li pz + 15 -0.678644 1 Li px 80 0.624729 5 Li dyy + 138 -0.589850 7 Li dyy 69 0.565306 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.099800D+00 + MO Center= 4.1D-01, -1.3D+00, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.114000 5 Li dyz 78 -0.951660 5 Li dxy + 53 -0.917773 4 H s 33 0.664203 2 H s + 136 -0.606635 7 Li dxy 52 -0.603615 4 H s + 87 -0.564308 5 Li dyz 84 0.542322 5 Li dxy + 139 0.533017 7 Li dyz 69 0.464351 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.102090D+00 + MO Center= -1.6D+00, -1.3D+00, 4.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.340360 2 H s 136 -1.256861 7 Li dxy + 139 0.959015 7 Li dyz 98 -0.858621 6 Li s + 32 0.782807 2 H s 81 -0.784229 5 Li dyz + 53 0.725568 4 H s 142 0.659845 7 Li dxy + 78 0.570437 5 Li dxy 145 -0.544874 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.114907D+00 + MO Center= -7.1D-01, -1.3D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.858131 1 Li s 14 -3.737074 1 Li s + 10 2.269417 1 Li s 131 1.460913 7 Li s + 73 1.393008 5 Li s 27 -1.297601 1 Li dyy + 123 -1.234337 7 Li s 79 -1.085695 5 Li dxz + 137 -1.072654 7 Li dxz 65 -1.051445 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.123810D+00 + MO Center= 7.6D-01, -1.3D+00, -8.2D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.511085 6 Li s 53 3.280984 4 H s + 65 -2.916264 5 Li s 98 -2.327187 6 Li s + 102 1.869868 6 Li s 33 1.656859 2 H s + 52 1.646313 4 H s 123 -1.644970 7 Li s + 115 1.336480 6 Li dyy 6 1.150073 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125790D+00 + MO Center= -5.0D-01, -1.3D+00, 3.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.887687 2 H s 123 -3.643056 7 Li s + 53 -2.933855 4 H s 65 2.723140 5 Li s + 32 2.404522 2 H s 52 -1.914528 4 H s + 127 -1.856106 7 Li s 69 1.722294 5 Li s + 95 1.406782 6 Li px 97 -1.143745 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.140815D+00 + MO Center= 8.2D-01, -1.3D+00, 8.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.348804 6 Li dxy 110 1.316162 6 Li dyz + 102 0.930589 6 Li s 113 -0.833513 6 Li dxy + 116 -0.815277 6 Li dyz 94 -0.465950 6 Li s + 81 0.402344 5 Li dyz 136 0.386681 7 Li dxy + 32 0.380434 2 H s 14 -0.356163 1 Li s + + Vector 122 Occ=0.000000D+00 E= 1.153083D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.369984 1 Li dyz 19 1.348782 1 Li dxy + 25 -0.789859 1 Li dxy 28 -0.788478 1 Li dyz + 53 -0.606152 4 H s 52 -0.476553 4 H s + 33 -0.450873 2 H s 14 -0.438636 1 Li s + 32 -0.383652 2 H s 65 0.335566 5 Li s + + Vector 123 Occ=0.000000D+00 E= 1.154827D+00 + MO Center= 7.6D-01, -1.3D+00, 7.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.306803 6 Li dyz 107 1.298338 6 Li dxy + 33 1.193305 2 H s 53 -1.077515 4 H s + 32 0.778354 2 H s 116 0.710648 6 Li dyz + 52 -0.699873 4 H s 113 -0.668490 6 Li dxy + 127 -0.593833 7 Li s 69 0.562526 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.158928D+00 + MO Center= -7.7D-01, -1.3D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.941390 5 Li s 131 -1.828604 7 Li s + 69 -1.394979 5 Li s 127 1.358400 7 Li s + 123 1.168131 7 Li s 65 -1.134582 5 Li s + 85 1.047136 5 Li dxz 7 1.038670 1 Li px + 9 -1.024757 1 Li pz 143 -0.994967 7 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.173059D+00 + MO Center= 1.6D-01, -1.4D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.813289 1 Li s 94 2.043950 6 Li s + 108 1.551539 6 Li dxz 14 -1.058671 1 Li s + 114 -1.047541 6 Li dxz 112 -1.005689 6 Li dxx + 117 -0.996546 6 Li dzz 21 -0.909622 1 Li dyy + 10 -0.846766 1 Li s 24 -0.757845 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.184346D+00 + MO Center= -2.0D-01, -1.4D+00, -2.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.638490 6 Li s 6 -4.524881 1 Li s + 14 2.520613 1 Li s 102 -1.729540 6 Li s + 115 -1.712236 6 Li dyy 27 1.670085 1 Li dyy + 10 -1.642557 1 Li s 114 1.298537 6 Li dxz + 112 -1.267009 6 Li dxx 117 -1.267336 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.195587D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.404368 1 Li dyz 19 1.385594 1 Li dxy + 28 0.983402 1 Li dyz 25 -0.971706 1 Li dxy + 131 0.770527 7 Li s 65 0.755898 5 Li s + 73 -0.748261 5 Li s 123 -0.740453 7 Li s + 33 0.500144 2 H s 53 -0.445834 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.252129D+00 + MO Center= -8.9D-01, -1.5D+00, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.675246 5 Li s 131 -1.529815 7 Li s + 52 0.988760 4 H s 17 0.980196 1 Li pz + 15 -0.974442 1 Li px 33 0.964662 2 H s + 23 0.906740 1 Li dzz 18 -0.897595 1 Li dxx + 32 -0.806070 2 H s 53 -0.771476 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.299640D+00 + MO Center= -7.6D-01, -1.5D+00, -7.6D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.884560 5 Li s 123 5.773384 7 Li s + 14 4.158563 1 Li s 94 -3.129354 6 Li s + 131 -1.928174 7 Li s 73 -1.864928 5 Li s + 26 1.709402 1 Li dxz 86 -1.644636 5 Li dyy + 144 -1.597632 7 Li dyy 83 -1.513835 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.342050D+00 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.499674 3 H s 148 -6.498228 8 H s + 47 2.849099 3 H px 49 2.839829 3 H pz + 154 2.850635 8 H px 156 2.841384 8 H pz + 102 -1.233845 6 Li s 14 1.134881 1 Li s + 149 -1.055819 8 H s 42 1.049813 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.383541D+00 + MO Center= -2.8D-01, -1.4D+00, -5.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.602961 5 Li s 123 4.737418 7 Li s + 6 2.264808 1 Li s 83 -2.256465 5 Li dxx + 86 -2.102467 5 Li dyy 98 -2.107754 6 Li s + 88 -2.067103 5 Li dzz 146 -1.932339 7 Li dzz + 144 -1.799604 7 Li dyy 141 -1.751597 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.419487D+00 + MO Center= -4.5D-01, -1.3D+00, -3.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.389506 7 Li s 65 -10.957713 5 Li s + 141 -4.503338 7 Li dxx 146 -4.439075 7 Li dzz + 144 -4.204403 7 Li dyy 88 3.997447 5 Li dzz + 83 3.912298 5 Li dxx 86 3.700219 5 Li dyy + 135 -2.419657 7 Li dxx 119 -2.245175 7 Li s + + Vector 133 Occ=0.000000D+00 E= 1.465695D+00 + MO Center= -4.4D-01, -1.3D+00, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.813499 5 Li s 123 12.553075 7 Li s + 88 -5.416266 5 Li dzz 141 -4.947492 7 Li dxx + 83 -4.711130 5 Li dxx 86 -4.630161 5 Li dyy + 6 4.477620 1 Li s 146 -4.289895 7 Li dzz + 144 -4.226957 7 Li dyy 53 3.667753 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.498974D+00 + MO Center= -3.7D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.233028 7 Li s 65 10.702905 5 Li s + 141 4.087399 7 Li dxx 88 -3.883056 5 Li dzz + 146 3.729412 7 Li dzz 144 3.573660 7 Li dyy + 83 -3.539055 5 Li dxx 86 -3.406315 5 Li dyy + 138 2.095822 7 Li dyy 140 2.000757 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.525664D+00 + MO Center= 3.9D-01, -1.4D+00, 3.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.980004 6 Li s 6 11.405727 1 Li s + 112 -6.911040 6 Li dxx 117 -6.906233 6 Li dzz + 115 -6.302904 6 Li dyy 29 -4.069212 1 Li dzz + 24 -4.031915 1 Li dxx 27 -3.761508 1 Li dyy + 109 -3.552189 6 Li dyy 90 -3.402476 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.580705D+00 + MO Center= -4.9D-01, -1.5D+00, -5.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.486551 1 Li s 94 -11.195960 6 Li s + 24 -7.376191 1 Li dxx 29 -7.390622 1 Li dzz + 27 -6.287012 1 Li dyy 112 4.704957 6 Li dxx + 117 4.716527 6 Li dzz 115 3.909250 6 Li dyy + 21 -3.711390 1 Li dyy 2 -3.503463 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.245381D+00 + MO Center= 7.7D-01, 4.5D+00, 7.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.153372 6 Li s 41 -1.452009 3 H s + 148 -1.396372 8 H s 40 1.129553 3 H s + 147 1.115620 8 H s 131 -1.075299 7 Li s + 42 1.031535 3 H s 73 -1.033837 5 Li s + 149 1.017905 8 H s 98 -0.913997 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.368256D+00 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -3.714213 8 H s 41 3.692092 3 H s + 102 2.774997 6 Li s 149 1.999097 8 H s + 42 -1.971204 3 H s 14 -1.903322 1 Li s + 150 -1.422861 8 H s 43 1.369591 3 H s + 147 1.106322 8 H s 40 -1.090143 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.411488D+00 + MO Center= 2.3D-01, -1.4D+00, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.024082 4 H s 32 4.264248 2 H s + 51 -2.363681 4 H s 31 -1.991799 2 H s + 68 -1.570952 5 Li pz 124 -1.333158 7 Li px + 97 1.316584 6 Li pz 50 1.285244 4 H s + 117 -1.225100 6 Li dzz 88 -1.120720 5 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.428775D+00 + MO Center= -1.6D-01, -1.4D+00, 2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.076409 2 H s 52 -4.170096 4 H s + 31 -2.334366 2 H s 51 1.935923 4 H s + 95 1.596246 6 Li px 124 -1.415692 7 Li px + 97 -1.380007 6 Li pz 30 1.281243 2 H s + 68 1.144511 5 Li pz 50 -1.069261 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.234104D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.800570 6 Li s 41 -0.555892 3 H s + 148 -0.547328 8 H s 44 -0.521281 3 H px + 151 0.522426 8 H px 46 -0.519596 3 H pz + 153 0.520731 8 H pz 98 -0.399884 6 Li s + 131 -0.391625 7 Li s 154 -0.389192 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.543126D+00 + MO Center= 7.6D-01, 4.5D+00, 7.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.967137 7 Li s 73 0.953744 5 Li s + 44 0.590422 3 H px 46 -0.592720 3 H pz + 151 0.587881 8 H px 153 -0.590109 8 H pz + 17 0.360240 1 Li pz 15 -0.353732 1 Li px + 47 -0.283956 3 H px 49 0.285090 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562483D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.260515 6 Li s 33 -0.969117 2 H s + 53 -0.949540 4 H s 45 -0.835880 3 H py + 152 -0.833603 8 H py 48 0.411079 3 H py + 155 0.408608 8 H py 99 -0.318902 6 Li px + 101 -0.317624 6 Li pz 94 0.297314 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698693D+00 + MO Center= 2.4D-02, -1.4D+00, 1.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881894 2 H py 55 -0.876901 4 H py + 38 -0.556356 2 H py 58 0.551267 4 H py + 32 -0.356820 2 H s 52 0.354597 4 H s + 73 -0.278897 5 Li s 131 0.273570 7 Li s + 53 0.253273 4 H s 33 -0.246017 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.723628D+00 + MO Center= 3.6D-02, -1.4D+00, 8.2D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883539 2 H py 55 0.887252 4 H py + 38 -0.573920 2 H py 58 -0.574405 4 H py + 32 -0.452537 2 H s 52 -0.438593 4 H s + 33 -0.386131 2 H s 53 -0.375631 4 H s + 14 0.337062 1 Li s 68 0.226635 5 Li pz + + Vector 146 Occ=0.000000D+00 E= 3.816368D+00 + MO Center= 2.7D-01, -1.4D+00, -3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.450500 1 Li s 54 -0.950489 4 H px + 57 0.709988 4 H px 36 -0.702911 2 H pz + 7 0.661305 1 Li px 52 -0.623439 4 H s + 10 -0.584795 1 Li s 39 0.526010 2 H pz + 9 0.474691 1 Li pz 102 0.451746 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.828047D+00 + MO Center= -2.7D-01, -1.4D+00, 2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.000627 2 H pz 32 0.777015 2 H s + 54 -0.776433 4 H px 131 0.772488 7 Li s + 39 -0.755475 2 H pz 73 -0.739425 5 Li s + 9 -0.703018 1 Li pz 52 -0.670987 4 H s + 57 0.583946 4 H px 7 0.535636 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.846104D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644628 8 H pz 44 0.639749 3 H px + 46 -0.642404 3 H pz 151 -0.641897 8 H px + 156 -0.467672 8 H pz 47 -0.464881 3 H px + 49 0.466799 3 H pz 154 0.465680 8 H px + 73 0.101728 5 Li s 131 -0.098205 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846951D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.904973 3 H py 152 -0.906426 8 H py + 48 -0.658494 3 H py 155 0.658607 8 H py + 10 -0.138503 1 Li s 102 0.136158 6 Li s + 131 -0.131955 7 Li s 73 -0.130298 5 Li s + 14 0.127870 1 Li s 98 0.103108 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.987706D+00 + MO Center= 6.2D-01, -1.4D+00, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.527299 5 Li s 56 -1.118145 4 H pz + 59 1.009238 4 H pz 94 -0.820906 6 Li s + 123 -0.755728 7 Li s 34 0.633166 2 H px + 37 -0.576799 2 H px 86 -0.452280 5 Li dyy + 131 0.384686 7 Li s 83 -0.371136 5 Li dxx + + Vector 151 Occ=0.000000D+00 E= 3.997512D+00 + MO Center= -5.4D-01, -1.4D+00, 6.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.660194 6 Li s 123 -1.583115 7 Li s + 34 1.052205 2 H px 37 -0.960565 2 H px + 65 -0.874107 5 Li s 115 -0.746707 6 Li dyy + 117 -0.621436 6 Li dzz 6 0.556815 1 Li s + 112 -0.519085 6 Li dxx 56 0.511659 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.301792D+00 + MO Center= -3.5D-01, -1.3D+00, -2.2D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.037521 7 Li s 94 2.971481 6 Li s + 65 2.922680 5 Li s 6 -1.365347 1 Li s + 118 -0.938611 7 Li s 60 -0.897431 5 Li s + 33 -0.851561 2 H s 89 -0.847150 6 Li s + 53 -0.822170 4 H s 144 -0.738413 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.319306D+00 + MO Center= -6.4D-01, -1.3D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.257544 5 Li s 123 -3.174098 7 Li s + 60 -1.151996 5 Li s 118 1.127446 7 Li s + 61 0.927337 5 Li s 73 0.920682 5 Li s + 119 -0.909551 7 Li s 131 -0.912486 7 Li s + 86 -0.821101 5 Li dyy 83 -0.816078 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.356732D+00 + MO Center= -7.9D-01, -1.5D+00, -8.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.440061 1 Li s 65 1.329305 5 Li s + 1 -1.307633 1 Li s 123 1.283594 7 Li s + 2 1.082878 1 Li s 102 -0.971533 6 Li s + 27 -0.870131 1 Li dyy 24 -0.799416 1 Li dxx + 29 -0.798144 1 Li dzz 18 -0.790577 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.418972D+00 + MO Center= 2.3D-01, -1.4D+00, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.791967 6 Li s 6 2.442465 1 Li s + 89 -1.247327 6 Li s 90 1.113264 6 Li s + 1 -0.801454 1 Li s 106 -0.746453 6 Li dxx + 111 -0.741164 6 Li dzz 102 0.670995 6 Li s + 115 -0.670500 6 Li dyy 117 -0.646124 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039902D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.635532 3 H s 148 -1.635152 8 H s + 47 0.938328 3 H px 49 0.935286 3 H pz + 154 0.937899 8 H px 156 0.934838 8 H pz + 102 -0.853753 6 Li s 44 -0.824937 3 H px + 46 -0.822263 3 H pz 151 -0.824381 8 H px alpha - beta orbital overlaps @@ -206270,98 +319681,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.728 0.873 0.702 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.752 0.891 0.719 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.910 0.767 0.880 0.974 0.767 0.750 0.888 0.767 0.631 0.684 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.935 0.757 0.886 0.979 0.954 0.926 0.889 0.739 0.571 0.713 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 25 19 22 26 28 26 28 30 29 - overlap 0.676 0.592 0.518 0.701 0.642 0.790 0.625 0.512 0.895 0.805 + beta 20 25 19 22 26 28 24 27 30 31 + overlap 0.770 0.720 0.612 0.727 0.801 0.923 0.912 0.568 0.795 0.547 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 35 32 34 38 39 36 37 40 - overlap 0.529 0.759 0.725 0.690 0.753 0.751 0.643 0.736 0.822 0.977 + beta 29 32 36 34 33 37 39 35 38 40 + overlap 0.718 0.803 0.681 0.693 0.820 0.726 0.708 0.790 0.800 0.969 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 44 47 49 51 50 - overlap 0.915 0.874 0.811 0.582 0.762 0.689 0.737 0.811 0.644 0.952 + beta 41 42 43 44 45 47 46 48 50 51 + overlap 0.923 0.852 0.710 0.717 0.754 0.811 0.815 0.808 0.938 0.861 alpha 51 52 53 54 55 56 57 58 59 60 - beta 48 52 53 54 56 55 59 57 58 60 - overlap 0.670 0.959 0.926 0.941 0.938 0.955 0.825 0.690 0.809 0.959 + beta 49 52 54 53 56 55 59 57 58 60 + overlap 0.833 0.905 0.898 0.967 0.948 0.963 0.925 0.961 0.954 0.934 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.971 0.962 0.939 0.809 0.798 0.970 0.990 0.994 0.934 0.921 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.961 0.956 0.953 0.962 0.937 0.962 0.991 0.994 0.956 0.943 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.964 0.939 0.984 0.949 0.971 0.943 0.935 0.963 0.931 0.904 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.978 0.876 0.879 0.985 0.963 0.953 0.921 0.977 0.915 0.877 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 86 82 84 87 88 89 85 91 - overlap 0.696 0.724 0.840 0.953 0.604 0.845 0.942 0.678 0.910 0.683 + beta 81 82 85 83 84 87 88 89 86 91 + overlap 0.702 0.705 0.759 0.948 0.575 0.737 0.952 0.739 0.848 0.733 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 98 99 100 - overlap 0.970 0.866 0.886 0.996 0.997 0.993 0.997 0.946 0.917 0.971 + beta 92 90 93 94 95 96 97 99 98 100 + overlap 0.981 0.809 0.789 0.994 0.993 0.980 0.984 0.938 0.979 0.953 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.998 1.000 1.000 1.000 + overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.995 0.996 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 118 119 116 120 - overlap 0.996 0.970 0.870 0.664 0.762 0.778 0.914 0.861 0.760 0.865 + overlap 0.996 0.968 0.889 0.820 0.856 0.754 0.789 0.559 0.615 0.866 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 124 126 123 122 125 127 128 129 130 - overlap 0.631 0.526 0.517 0.761 0.910 0.720 0.955 0.960 0.978 0.998 + beta 117 125 123 124 122 126 127 128 129 130 + overlap 0.732 0.636 0.788 0.936 0.960 0.702 0.971 0.973 0.975 0.994 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.984 0.911 0.888 0.970 0.981 1.000 1.000 1.000 1.000 + overlap 0.992 0.986 0.936 0.929 0.985 0.984 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.998 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.998 0.997 1.000 0.998 0.999 1.000 + overlap 1.000 0.997 1.000 0.998 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7547 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.57490851 y = -1.82373740 z = -0.57520285 + x = -0.55271808 y = -1.88013530 z = -0.55170026 moments of inertia (a.u.) ------------------ - 584.732772908079 -65.117802283862 208.667596544979 - -65.117802283862 720.184583422277 -64.137010626198 - 208.667596544979 -64.137010626198 579.495813791220 + 606.542240499686 -48.659565577599 210.634657123599 + -48.659565577599 734.530057385084 -47.277512092963 + 210.634657123599 -47.277512092963 594.400378896400 Multipole analysis of the density --------------------------------- @@ -206370,20 +319781,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.376959 4.866404 1.621730 -6.111176 - 1 0 1 0 -1.989523 9.811871 6.791366 -18.592760 - 1 0 0 1 0.241466 4.698216 1.652280 -6.109030 + 1 1 0 0 0.338483 4.677233 1.535347 -5.874096 + 1 0 1 0 -2.376408 9.686928 7.131972 -19.195308 + 1 0 0 1 0.374792 4.684222 1.548502 -5.857932 - 2 2 0 0 3.417044 -94.396154 -67.579162 165.392359 - 2 1 1 0 0.012063 -33.242465 -23.339806 56.594335 - 2 1 0 1 -17.939422 34.585282 34.158057 -86.682761 - 2 0 2 0 -11.632158 -124.883197 -109.583815 222.834854 - 2 0 1 1 0.336624 -32.730378 -23.423282 56.490285 - 2 0 0 2 4.485404 -94.730640 -68.864472 168.080517 + 2 2 0 0 4.027215 -94.433836 -67.976367 166.437418 + 2 1 1 0 -0.336237 -28.708579 -20.584368 48.956710 + 2 1 0 1 -17.819121 35.615326 34.719517 -88.153964 + 2 0 2 0 -10.471901 -130.815648 -118.227590 238.571337 + 2 0 1 1 -0.579459 -28.672701 -20.602747 48.695988 + 2 0 0 2 5.004588 -96.848103 -69.893298 171.745989 Line search: - step= 1.00 grad=-1.7D-04 hess= 2.2D-04 energy= -29.708752 mode=bracket - new step= 0.40 predicted energy= -29.708830 + step= 1.00 grad=-6.7D-05 hess= 8.2D-06 energy= -29.708847 mode=restrict + new step= 4.00 predicted energy= -29.708925 -------- Step 47 @@ -206397,14 +319808,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12754926 -1.80679220 -1.10303143 - 2 h 1.0000 -1.08216296 -1.32678833 1.13283320 - 3 h 1.0000 0.53905686 4.24857174 0.55407515 - 4 h 1.0000 1.11147616 -1.30858732 -1.13508057 - 5 li 3.0000 1.58779888 -1.26666451 -3.11234817 - 6 li 3.0000 0.96234849 -0.95035024 0.94240199 - 7 li 3.0000 -3.08336607 -1.27552600 1.61270526 - 8 h 1.0000 1.11714442 4.39632896 1.13740405 + 1 li 3.0000 -1.13707474 -1.60129591 -1.13304952 + 2 h 1.0000 -1.11688458 -1.42106196 1.08898772 + 3 h 1.0000 0.53613248 4.62328650 0.55679018 + 4 h 1.0000 1.11083130 -1.41246195 -1.14594779 + 5 li 3.0000 1.63274829 -1.48999559 -3.16925180 + 6 li 3.0000 0.99196011 -1.22359618 0.99248848 + 7 li 3.0000 -3.12103308 -1.50390465 1.69122739 + 8 h 1.0000 1.12806672 4.73922182 1.14771482 Atomic Mass ----------- @@ -206413,13 +319824,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.6253482530 + Effective nuclear repulsion energy (a.u.) 15.3269836986 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.2300286770 -18.6865059377 -6.2201941579 + -6.1265905639 -20.6497776490 -6.0626405018 NWChem DFT Module @@ -206453,9 +319864,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -206469,7 +319880,7 @@ task dft frequencies numerical Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- li 1.45 49 29.0 434 - h 0.35 45 24.0 434 + h 0.35 45 25.0 434 Grid pruning is: on Number of quadrature shells: 376 Spatial weights used: Erf1 @@ -206479,7 +319890,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -206491,1958 +319902,3185 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3012.5 - Time prior to 1st pass: 3012.5 + Time after variat. SCF: 220.7 + Time prior to 1st pass: 220.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7087919717 -4.53D+01 2.67D-04 3.92D-05 3016.1 - 1.50D-04 4.19D-05 - d= 0,ls=0.0,diis 2 -29.7088207101 -2.87D-05 1.40D-04 6.69D-06 3019.7 - 4.11D-05 6.13D-06 - d= 0,ls=0.0,diis 3 -29.7088121755 8.53D-06 2.11D-04 7.14D-06 3023.2 - 2.01D-05 3.89D-06 - d= 0,ls=0.0,diis 4 -29.7087967542 1.54D-05 1.32D-04 1.10D-05 3026.8 - 1.14D-05 3.83D-06 - d= 0,ls=0.0,diis 5 -29.7088304295 -3.37D-05 1.10D-05 5.78D-08 3030.4 - 2.85D-06 3.05D-08 - d= 0,ls=0.0,diis 6 -29.7088305608 -1.31D-07 3.50D-06 6.59D-09 3033.9 - 1.01D-06 3.00D-09 + d= 0,ls=0.0,diis 1 -29.7081601876 -4.50D+01 6.40D-04 4.44D-04 220.9 + 3.35D-04 4.25D-04 + d= 0,ls=0.0,diis 2 -29.7086317692 -4.72D-04 5.61D-04 5.77D-05 221.1 + 1.54D-04 3.48D-05 + d= 0,ls=0.0,diis 3 -29.7084016475 2.30D-04 8.07D-04 1.13D-04 221.3 + 7.50D-05 4.71D-05 + d= 0,ls=0.0,diis 4 -29.7082402367 1.61D-04 4.82D-04 1.54D-04 221.6 + 4.40D-05 5.06D-05 + d= 0,ls=0.0,diis 5 -29.7087257898 -4.86D-04 6.58D-05 2.17D-06 221.8 + 1.14D-05 6.48D-07 + d= 0,ls=0.0,diis 6 -29.7087299986 -4.21D-06 4.72D-05 4.81D-07 222.0 + 5.79D-06 9.54D-08 + d= 0,ls=0.0,diis 7 -29.7087307920 -7.93D-07 2.26D-05 7.73D-08 222.2 + 3.00D-06 4.45D-08 + d= 0,ls=0.0,diis 8 -29.7087309533 -1.61D-07 7.87D-06 6.29D-09 222.4 + 6.51D-07 2.59D-09 - Total DFT energy = -29.708830560760 - One electron energy = -70.054923590756 - Coulomb energy = 30.551038221175 - Exchange-Corr. energy = -5.830293444150 - Nuclear repulsion energy = 15.625348252971 + Total DFT energy = -29.708730953346 + One electron energy = -69.481444131585 + Coulomb energy = 30.270663743181 + Exchange-Corr. energy = -5.824934263501 + Nuclear repulsion energy = 15.326983698559 - Numeric. integr. density = 14.999998376058 + Numeric. integr. density = 15.000002008989 - Total iterative time = 21.4s + Total iterative time = 1.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782613D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782764D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587410 5 Li s 61 0.435151 5 Li s + 118 0.587513 7 Li s 119 0.434856 7 Li s + 123 0.091286 7 Li s 131 -0.061699 7 Li s + 33 0.046548 2 H s 141 -0.043351 7 Li dxx + 146 -0.039083 7 Li dzz 144 -0.036948 7 Li dyy + 98 -0.025850 6 Li s - Vector 2 Occ=1.000000D+00 E=-1.781355D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781801D+00 + MO Center= 1.6D+00, -1.5D+00, -3.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587425 7 Li s 119 0.435384 7 Li s + 60 0.587502 5 Li s 61 0.434912 5 Li s + 65 0.090673 5 Li s 73 -0.060331 5 Li s + 53 0.044999 4 H s 88 -0.043573 5 Li dzz + 83 -0.038903 5 Li dxx 86 -0.036710 5 Li dyy + 98 -0.025652 6 Li s - Vector 3 Occ=1.000000D+00 E=-1.770449D+00 - MO Center= 9.6D-01, -9.5D-01, 9.4D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.773468D+00 + MO Center= 9.9D-01, -1.2D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587425 6 Li s 90 0.434638 6 Li s + 89 0.587498 6 Li s 90 0.434349 6 Li s + 94 0.077105 6 Li s 112 -0.044465 6 Li dxx + 117 -0.044341 6 Li dzz 33 0.043350 2 H s + 53 0.041415 4 H s 115 -0.037091 6 Li dyy + 102 -0.035243 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.753392D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751391D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588260 1 Li s 2 0.430053 1 Li s + 1 0.588264 1 Li s 2 0.429631 1 Li s + 6 0.120402 1 Li s 29 -0.053993 1 Li dzz + 24 -0.053649 1 Li dxx 27 -0.045931 1 Li dyy + 14 -0.038113 1 Li s 98 -0.025381 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.438462D-01 - MO Center= 8.3D-01, 4.3D+00, 8.4D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.352172D-01 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246239 3 H s 148 0.246791 8 H s - 102 0.198339 6 Li s 42 0.196528 3 H s - 40 0.182688 3 H s 147 0.182230 8 H s - 149 0.181603 8 H s + 41 0.247252 3 H s 148 0.247689 8 H s + 42 0.193013 3 H s 149 0.183058 8 H s + 40 0.181749 3 H s 147 0.181411 8 H s + 102 0.143646 6 Li s 73 -0.064159 5 Li s + 131 -0.062986 7 Li s 98 0.055322 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.909143D-01 - MO Center= -2.4D-02, -1.3D+00, -1.0D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.898150D-01 + MO Center= -1.5D-01, -1.4D+00, -4.3D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.303526 4 H s 32 0.297894 2 H s - 94 0.231499 6 Li s 6 0.194119 1 Li s - 51 0.169369 4 H s 31 0.164038 2 H s + 32 0.316871 2 H s 52 0.288463 4 H s + 94 0.244167 6 Li s 6 0.188705 1 Li s + 31 0.173289 2 H s 51 0.158683 4 H s + 102 -0.124545 6 Li s 30 0.118345 2 H s + 50 0.108702 4 H s 123 0.108319 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.640777D-01 - MO Center= -9.3D-02, -1.3D+00, -4.6D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.628411D-01 + MO Center= -1.1D-03, -1.4D+00, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.331941 2 H s 52 -0.320969 4 H s - 31 0.188579 2 H s 51 -0.183663 4 H s + 52 -0.330626 4 H s 32 0.309468 2 H s + 51 -0.191631 4 H s 31 0.179684 2 H s + 65 -0.157467 5 Li s 73 0.153889 5 Li s + 131 -0.153208 7 Li s 123 0.147478 7 Li s + 50 -0.125810 4 H s 30 0.117474 2 H s - Vector 8 Occ=1.000000D+00 E=-1.617518D-01 - MO Center= -1.7D+00, -1.6D+00, -1.5D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.604218D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.295118 6 Li s 10 0.278440 1 Li s - 6 0.233919 1 Li s 123 0.223353 7 Li s - 65 0.219658 5 Li s 69 0.211629 5 Li s - 127 0.207802 7 Li s 98 -0.182564 6 Li s - 7 -0.150588 1 Li px + 102 -0.255775 6 Li s 123 0.242614 7 Li s + 10 0.239980 1 Li s 65 0.237052 5 Li s + 127 0.229420 7 Li s 69 0.220364 5 Li s + 6 0.214828 1 Li s 98 -0.154791 6 Li s + 7 -0.153113 1 Li px 9 -0.151480 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471553D-01 - MO Center= -1.2D+00, -1.4D+00, -1.6D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.472069D-01 + MO Center= -1.5D+00, -1.6D+00, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.327255 5 Li s 73 0.323384 5 Li s - 131 -0.305953 7 Li s 123 -0.298135 7 Li s - 69 0.269836 5 Li s 127 -0.230038 7 Li s - 68 -0.181904 5 Li pz 124 0.170924 7 Li px - 53 -0.164202 4 H s 33 0.151610 2 H s + 131 -0.363975 7 Li s 73 0.347413 5 Li s + 123 -0.330999 7 Li s 65 0.312293 5 Li s + 127 -0.230761 7 Li s 69 0.207702 5 Li s + 124 0.189566 7 Li px 68 -0.180955 5 Li pz + 33 0.155319 2 H s 13 -0.149316 1 Li pz - Vector 10 Occ=0.000000D+00 E=-1.319951D-01 - MO Center= 1.1D-01, -9.7D-01, 1.7D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.326570D-01 + MO Center= 2.7D-01, -1.4D+00, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.116255 1 Li s 102 -0.536521 6 Li s - 127 -0.394143 7 Li s 131 -0.387756 7 Li s - 69 -0.377446 5 Li s 98 -0.379057 6 Li s - 73 -0.375346 5 Li s 10 0.336516 1 Li s - 6 0.266648 1 Li s 94 -0.231040 6 Li s + 14 1.176921 1 Li s 102 -0.604828 6 Li s + 98 -0.525373 6 Li s 10 0.398850 1 Li s + 73 -0.390254 5 Li s 131 -0.367552 7 Li s + 69 -0.355014 5 Li s 127 -0.345808 7 Li s + 6 0.265047 1 Li s 94 -0.212062 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.205078D-01 - MO Center= -1.7D-01, -2.1D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.199419D-01 + MO Center= -3.1D-01, -2.0D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.606312 6 Li s 102 0.588209 6 Li s - 73 -0.323926 5 Li s 131 -0.310067 7 Li s - 100 -0.223496 6 Li py 53 -0.212376 4 H s - 33 -0.210252 2 H s 8 -0.171801 1 Li py - 14 0.168868 1 Li s 71 -0.161783 5 Li py + 98 0.502603 6 Li s 102 0.339257 6 Li s + 33 -0.282793 2 H s 73 -0.276042 5 Li s + 53 -0.272003 4 H s 100 -0.260435 6 Li py + 131 -0.245188 7 Li s 14 0.240483 1 Li s + 125 -0.162972 7 Li py 129 -0.158853 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.165117D-01 - MO Center= 4.2D-01, -7.0D-01, 5.4D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.183143D-01 + MO Center= 4.7D-01, -9.2D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.363434 6 Li s 131 -0.672212 7 Li s - 73 -0.448131 5 Li s 10 0.319618 1 Li s - 94 0.302043 6 Li s 99 0.291448 6 Li px - 101 0.247539 6 Li pz 98 0.227570 6 Li s - 53 -0.215488 4 H s 15 -0.176983 1 Li px + 102 1.429101 6 Li s 73 -0.518910 5 Li s + 98 0.437939 6 Li s 131 -0.433721 7 Li s + 14 -0.319758 1 Li s 94 0.248930 6 Li s + 33 -0.243965 2 H s 10 0.221442 1 Li s + 101 0.214349 6 Li pz 53 -0.188597 4 H s - Vector 13 Occ=0.000000D+00 E=-1.139613D-01 - MO Center= 1.5D-01, -9.1D-01, 1.3D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.131728D-01 + MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.643367 5 Li s 131 -1.625661 7 Li s - 17 0.684362 1 Li pz 15 -0.661065 1 Li px - 33 0.422328 2 H s 53 -0.394770 4 H s - 70 0.339398 5 Li px 101 -0.326249 6 Li pz - 130 -0.324130 7 Li pz 99 0.282197 6 Li px + 131 -1.771431 7 Li s 73 1.728266 5 Li s + 15 -0.748282 1 Li px 17 0.750716 1 Li pz + 53 -0.379172 4 H s 99 0.335664 6 Li px + 33 0.333428 2 H s 130 -0.333278 7 Li pz + 70 0.331046 5 Li px 101 -0.317956 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.791242D-02 - MO Center= -7.7D-01, -1.6D+00, -7.3D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.858272D-02 + MO Center= -7.9D-01, -1.5D+00, -8.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.449138 7 Li s 71 0.408853 5 Li py - 129 -0.403041 7 Li py 73 0.396225 5 Li s - 17 0.241220 1 Li pz 15 -0.230078 1 Li px - 125 -0.198737 7 Li py 67 0.197229 5 Li py - 75 0.185424 5 Li py 133 -0.180397 7 Li py + 71 0.411264 5 Li py 129 -0.409539 7 Li py + 73 0.339171 5 Li s 131 -0.337547 7 Li s + 125 -0.220700 7 Li py 67 0.219227 5 Li py + 133 -0.210627 7 Li py 75 0.204078 5 Li py + 17 0.147961 1 Li pz 15 -0.146724 1 Li px - Vector 15 Occ=0.000000D+00 E=-8.557761D-02 - MO Center= 7.9D-01, -9.6D-01, 7.9D-01, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-8.638925D-02 + MO Center= 7.6D-01, -1.1D+00, 7.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.157510 1 Li s 102 -1.778589 6 Li s - 100 -0.932584 6 Li py 98 0.793760 6 Li s - 43 0.671081 3 H s 33 -0.651752 2 H s - 53 -0.653027 4 H s 150 -0.605750 8 H s - 104 -0.579532 6 Li py 131 -0.576622 7 Li s + 14 1.851166 1 Li s 102 -1.776261 6 Li s + 100 -0.912023 6 Li py 98 0.718988 6 Li s + 104 -0.653723 6 Li py 33 -0.640748 2 H s + 53 -0.643546 4 H s 43 0.522321 3 H s + 150 -0.482491 8 H s 16 0.398396 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.435322D-02 - MO Center= 1.9D-01, -4.8D-01, 4.9D-02, r^2= 3.4D+01 + Vector 16 Occ=0.000000D+00 E=-8.409309D-02 + MO Center= 3.4D-01, -9.0D-01, 3.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.407541 1 Li s 73 -1.279174 5 Li s - 131 -1.270845 7 Li s 53 0.586066 4 H s - 33 0.496985 2 H s 72 -0.487547 5 Li pz - 128 -0.452738 7 Li px 76 -0.432949 5 Li pz - 132 -0.411275 7 Li px 98 0.390174 6 Li s + 14 1.867375 1 Li s 73 -1.185137 5 Li s + 131 -1.138749 7 Li s 33 0.567062 2 H s + 53 0.511581 4 H s 128 -0.461843 7 Li px + 72 -0.443208 5 Li pz 132 -0.400343 7 Li px + 76 -0.395706 5 Li pz 102 -0.373605 6 Li s - Vector 17 Occ=0.000000D+00 E=-7.833248D-02 - MO Center= 6.6D-01, -8.4D-01, 8.4D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.858152D-02 + MO Center= 8.0D-01, -1.2D+00, 7.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.789389 7 Li s 73 -1.764548 5 Li s - 33 1.733178 2 H s 53 -1.670733 4 H s - 15 0.882898 1 Li px 17 -0.781159 1 Li pz - 99 0.718152 6 Li px 101 -0.719506 6 Li pz - 103 0.650905 6 Li px 105 -0.614149 6 Li pz + 73 2.350842 5 Li s 131 -2.128071 7 Li s + 53 1.747382 4 H s 33 -1.727022 2 H s + 15 -1.144670 1 Li px 17 1.078934 1 Li pz + 101 0.737957 6 Li pz 99 -0.699197 6 Li px + 105 0.601756 6 Li pz 103 -0.596006 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.649099D-02 - MO Center= -1.1D+00, -6.4D-01, -1.4D+00, r^2= 4.5D+01 + Vector 18 Occ=0.000000D+00 E=-7.675680D-02 + MO Center= -1.4D+00, -8.9D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.948348 1 Li s 102 -2.866720 6 Li s - 17 1.035628 1 Li pz 15 0.879829 1 Li px - 69 -0.768705 5 Li s 53 0.689653 4 H s - 131 -0.681770 7 Li s 127 -0.662097 7 Li s - 10 -0.658449 1 Li s 104 0.618528 6 Li py + 14 7.777123 1 Li s 102 -4.273610 6 Li s + 15 1.430984 1 Li px 73 -1.271191 5 Li s + 17 1.247899 1 Li pz 10 -1.034187 1 Li s + 131 -0.836137 7 Li s 127 -0.683806 7 Li s + 69 -0.677960 5 Li s 105 0.474866 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.210668D-02 - MO Center= 4.1D-01, -2.3D-01, 3.6D-01, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.150789D-02 + MO Center= -2.8D-02, -6.8D-01, 1.2D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.539102 6 Li s 14 -2.317732 1 Li s - 73 -1.567372 5 Li s 131 -1.488069 7 Li s - 98 -1.381105 6 Li s 103 -0.683784 6 Li px - 105 -0.681311 6 Li pz 150 0.648305 8 H s - 53 0.597081 4 H s 33 0.583747 2 H s + 102 4.030606 6 Li s 73 -1.722280 5 Li s + 131 -1.652028 7 Li s 98 -1.066526 6 Li s + 103 -0.556526 6 Li px 105 -0.544117 6 Li pz + 133 0.489108 7 Li py 75 0.477936 5 Li py + 12 -0.466590 1 Li py 33 0.426248 2 H s - Vector 20 Occ=0.000000D+00 E=-6.936617D-02 - MO Center= 9.2D-01, -2.1D+00, 5.3D-01, r^2= 5.0D+01 + Vector 20 Occ=0.000000D+00 E=-6.945118D-02 + MO Center= -1.3D+00, -1.6D+00, -1.1D+00, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.931512 1 Li s 131 -1.230565 7 Li s - 43 -0.908570 3 H s 150 0.912075 8 H s - 98 -0.877757 6 Li s 17 0.614882 1 Li pz - 69 -0.617343 5 Li s 10 0.609734 1 Li s - 12 0.612115 1 Li py 127 -0.551395 7 Li s + 14 4.479017 1 Li s 73 -3.088299 5 Li s + 131 -3.059831 7 Li s 102 1.724860 6 Li s + 10 -1.217211 1 Li s 33 -0.970876 2 H s + 53 -0.937192 4 H s 15 0.923394 1 Li px + 17 0.867110 1 Li pz 127 0.487389 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.874519D-02 - MO Center= -1.1D+00, -1.7D+00, -1.8D+00, r^2= 5.2D+01 + Vector 21 Occ=0.000000D+00 E=-6.818009D-02 + MO Center= 5.3D-01, -1.3D+00, 1.7D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.370402 1 Li s 73 -2.960244 5 Li s - 131 -2.373591 7 Li s 10 -1.343059 1 Li s - 15 1.187738 1 Li px 17 1.019802 1 Li pz - 53 -0.944261 4 H s 33 -0.905241 2 H s - 69 0.750566 5 Li s 127 0.554108 7 Li s + 102 2.783876 6 Li s 14 -2.264202 1 Li s + 131 1.392295 7 Li s 98 -1.233036 6 Li s + 10 1.115509 1 Li s 43 -0.889948 3 H s + 150 0.883879 8 H s 127 -0.843276 7 Li s + 73 -0.643540 5 Li s 17 -0.599272 1 Li pz - Vector 22 Occ=0.000000D+00 E=-6.684251D-02 - MO Center= -2.8D+00, -8.5D-01, -1.9D+00, r^2= 6.3D+01 + Vector 22 Occ=0.000000D+00 E=-6.686371D-02 + MO Center= -1.6D+00, -1.3D+00, -2.7D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.541521 7 Li s 73 5.238821 5 Li s - 17 1.412074 1 Li pz 15 -1.270900 1 Li px - 127 1.100090 7 Li s 69 -0.959316 5 Li s - 134 0.833049 7 Li pz 74 -0.813211 5 Li px - 33 -0.543158 2 H s 103 -0.511094 6 Li px + 73 7.125060 5 Li s 131 -7.084686 7 Li s + 15 -2.234448 1 Li px 17 2.179965 1 Li pz + 74 -1.089458 5 Li px 69 -1.066003 5 Li s + 134 1.054374 7 Li pz 127 0.873317 7 Li s + 132 -0.655777 7 Li px 76 0.582862 5 Li pz - Vector 23 Occ=0.000000D+00 E=-6.388961D-02 - MO Center= -1.4D+00, -3.9D-01, -1.4D+00, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.460004D-02 + MO Center= -1.4D+00, -9.4D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.038500 1 Li py 98 -1.860492 6 Li s - 102 -1.612283 6 Li s 10 -0.943628 1 Li s - 73 0.901092 5 Li s 43 0.886854 3 H s - 53 0.823308 4 H s 75 -0.820195 5 Li py - 133 -0.809149 7 Li py 33 0.769088 2 H s + 16 2.384229 1 Li py 14 2.298965 1 Li s + 102 -2.300486 6 Li s 98 -1.933175 6 Li s + 33 0.950795 2 H s 53 0.927631 4 H s + 75 -0.861532 5 Li py 133 -0.838577 7 Li py + 43 0.724533 3 H s 99 0.620705 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.186155D-02 - MO Center= -5.0D-01, -9.5D-01, -5.4D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.208804D-02 + MO Center= -7.7D-01, -1.4D+00, -3.2D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.186936 7 Li s 73 3.926424 5 Li s - 105 1.571748 6 Li pz 103 -1.462982 6 Li px - 132 -1.125512 7 Li px 76 1.047582 5 Li pz - 11 1.031990 1 Li px 17 0.980683 1 Li pz - 13 -0.961279 1 Li pz 101 0.832059 6 Li pz + 73 5.711778 5 Li s 131 -5.664610 7 Li s + 15 -1.734859 1 Li px 17 1.625853 1 Li pz + 105 1.492898 6 Li pz 103 -1.472802 6 Li px + 76 1.320551 5 Li pz 132 -1.313726 7 Li px + 13 -0.960816 1 Li pz 11 0.929857 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.011291D-02 - MO Center= -2.4D+00, -1.9D+00, -2.1D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-6.020695D-02 + MO Center= -2.2D+00, -1.7D+00, -2.7D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.815221 1 Li s 102 -3.790033 6 Li s - 10 1.832819 1 Li s 17 1.744710 1 Li pz - 15 1.611796 1 Li px 127 -0.884196 7 Li s - 69 -0.807194 5 Li s 16 0.635099 1 Li py - 76 -0.630147 5 Li pz 43 0.544614 3 H s + 14 4.645491 1 Li s 102 -3.212877 6 Li s + 17 1.759604 1 Li pz 10 1.743855 1 Li s + 15 1.546770 1 Li px 131 -1.188062 7 Li s + 98 0.860797 6 Li s 69 -0.846047 5 Li s + 132 -0.801813 7 Li px 127 -0.739813 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.534439D-02 - MO Center= -4.6D-01, -2.5D+00, -5.2D-01, r^2= 6.8D+01 + Vector 26 Occ=0.000000D+00 E=-5.574678D-02 + MO Center= -7.6D-01, -1.6D+00, -7.4D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.504859 7 Li s 73 3.369954 5 Li s - 103 -1.151693 6 Li px 105 1.077427 6 Li pz - 75 -1.059263 5 Li py 127 -1.039621 7 Li s - 69 1.005665 5 Li s 133 1.000166 7 Li py - 132 -0.949940 7 Li px 76 0.928974 5 Li pz + 73 2.062887 5 Li s 131 -1.890325 7 Li s + 75 1.120842 5 Li py 133 -1.124069 7 Li py + 17 0.731498 1 Li pz 102 -0.642749 6 Li s + 15 -0.557727 1 Li px 74 -0.511936 5 Li px + 134 0.504238 7 Li pz 14 0.476550 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.261175D-02 - MO Center= 2.2D+00, 5.1D-01, 2.2D+00, r^2= 4.1D+01 + Vector 27 Occ=0.000000D+00 E=-5.415994D-02 + MO Center= 1.8D+00, 7.8D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.876573 6 Li s 14 -5.436901 1 Li s - 131 -3.402574 7 Li s 73 -3.137712 5 Li s - 103 -2.702586 6 Li px 105 -2.556096 6 Li pz - 150 2.138911 8 H s 43 -2.022635 3 H s - 98 1.987632 6 Li s 10 -1.579034 1 Li s + 102 17.089659 6 Li s 14 -12.794134 1 Li s + 105 -3.280713 6 Li pz 103 -3.191213 6 Li px + 98 3.072656 6 Li s 10 -2.321558 1 Li s + 131 -2.301089 7 Li s 15 -2.281231 1 Li px + 73 -2.128924 5 Li s 150 2.115478 8 H s - Vector 28 Occ=0.000000D+00 E=-5.127058D-02 - MO Center= -6.8D-02, -8.7D-01, 8.2D-02, r^2= 7.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.159631D-02 + MO Center= 1.6D-01, -1.5D+00, 9.0D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.522227 5 Li s 131 -7.048773 7 Li s - 105 3.510525 6 Li pz 103 -3.352318 6 Li px - 76 3.066417 5 Li pz 132 -3.033905 7 Li px - 127 -1.716599 7 Li s 69 1.702658 5 Li s - 15 1.481487 1 Li px 17 -1.421695 1 Li pz + 131 -11.153134 7 Li s 73 10.792340 5 Li s + 103 -3.413169 6 Li px 132 -3.380147 7 Li px + 76 3.321323 5 Li pz 105 3.245580 6 Li pz + 69 2.195142 5 Li s 127 -2.195734 7 Li s + 11 -1.678198 1 Li px 13 1.678469 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.441266D-02 - MO Center= -2.1D-01, -2.5D-01, -2.4D-01, r^2= 6.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.565729D-02 + MO Center= -2.5D-02, -1.8D+00, -3.0D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.542755 6 Li s 14 -4.441018 1 Li s - 43 -2.370137 3 H s 98 2.238815 6 Li s - 131 -2.127486 7 Li s 150 2.058449 8 H s - 104 -1.963957 6 Li py 73 -1.803557 5 Li s - 10 -1.511610 1 Li s 76 -1.398081 5 Li pz + 14 29.045534 1 Li s 102 -23.666726 6 Li s + 98 -4.435556 6 Li s 15 4.407380 1 Li px + 103 3.704489 6 Li px 17 3.608205 1 Li pz + 105 3.589978 6 Li pz 73 -3.565937 5 Li s + 10 2.688031 1 Li s 104 2.644119 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.276651D-02 - MO Center= -1.5D+00, -8.0D-01, -1.5D+00, r^2= 6.5D+01 + Vector 30 Occ=0.000000D+00 E=-4.356347D-02 + MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 59.316381 1 Li s 102 -32.357213 6 Li s - 73 -13.667585 5 Li s 131 -13.132642 7 Li s - 15 6.051640 1 Li px 17 5.508380 1 Li pz - 16 5.354369 1 Li py 103 5.324967 6 Li px - 105 5.280643 6 Li pz 10 3.895587 1 Li s + 14 23.557368 1 Li s 131 -11.885712 7 Li s + 73 -11.238731 5 Li s 74 3.185360 5 Li px + 134 3.174599 7 Li pz 10 1.670238 1 Li s + 98 1.279556 6 Li s 132 -1.175355 7 Li px + 76 -1.120759 5 Li pz 128 -1.001422 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.081687D-02 - MO Center= -9.4D-02, -1.9D+00, -2.4D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.109488D-02 + MO Center= 3.8D-01, -1.2D+00, 5.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.352099 6 Li s 14 -12.943334 1 Li s - 15 -5.019449 1 Li px 17 -4.715812 1 Li pz - 131 -4.680305 7 Li s 98 3.875990 6 Li s - 103 -3.756789 6 Li px 73 -3.699724 5 Li s - 105 -3.473119 6 Li pz 104 -2.464716 6 Li py + 14 25.700279 1 Li s 73 -11.137651 5 Li s + 131 -8.944760 7 Li s 102 -5.736553 6 Li s + 15 4.735060 1 Li px 17 3.516287 1 Li pz + 76 -3.316853 5 Li pz 132 -3.153668 7 Li px + 10 2.498201 1 Li s 105 1.676212 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.879804D-02 - MO Center= -7.0D-01, -1.7D-01, -8.7D-01, r^2= 6.8D+01 + Vector 32 Occ=0.000000D+00 E=-3.618433D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.604400 6 Li s 14 -8.978164 1 Li s - 131 -7.465839 7 Li s 73 -6.567285 5 Li s - 103 -3.001307 6 Li px 105 -2.968760 6 Li pz - 76 -2.246562 5 Li pz 132 -2.256844 7 Li px - 15 -2.194863 1 Li px 75 -1.937170 5 Li py + 14 20.551599 1 Li s 102 -19.793262 6 Li s + 15 5.012513 1 Li px 73 -3.870504 5 Li s + 131 3.490992 7 Li s 103 3.167003 6 Li px + 105 2.731751 6 Li pz 16 -2.443907 1 Li py + 75 2.351810 5 Li py 133 2.277980 7 Li py - Vector 33 Occ=0.000000D+00 E=-3.578762D-02 - MO Center= -1.1D+00, -2.6D+00, -2.5D+00, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-3.587596D-02 + MO Center= -1.5D+00, -2.3D-01, -1.3D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 78.927219 5 Li s 131 -71.418612 7 Li s - 17 34.334662 1 Li pz 15 -33.509640 1 Li px - 74 -12.677988 5 Li px 134 11.648933 7 Li pz - 76 9.992868 5 Li pz 132 -7.721618 7 Li px - 102 -5.798215 6 Li s 75 -4.372304 5 Li py + 102 -26.421611 6 Li s 14 26.023159 1 Li s + 131 6.928016 7 Li s 15 6.766951 1 Li px + 73 -5.834837 5 Li s 103 4.134987 6 Li px + 16 3.726557 1 Li py 105 3.421468 6 Li pz + 98 -2.586025 6 Li s 43 -2.342145 3 H s - Vector 34 Occ=0.000000D+00 E=-3.562429D-02 - MO Center= -1.4D+00, -2.1D+00, 2.2D-01, r^2= 6.6D+01 + Vector 34 Occ=0.000000D+00 E=-3.438250D-02 + MO Center= -3.0D-01, -1.5D+00, -5.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 39.072596 7 Li s 102 -16.102329 6 Li s - 14 -14.996046 1 Li s 15 10.565109 1 Li px - 17 -10.556894 1 Li pz 73 -7.849782 5 Li s - 132 6.469032 7 Li px 134 -6.163151 7 Li pz - 103 2.979364 6 Li px 133 -2.845297 7 Li py + 73 71.040450 5 Li s 131 -65.375803 7 Li s + 17 31.410749 1 Li pz 15 -30.028018 1 Li px + 74 -10.902340 5 Li px 134 9.859597 7 Li pz + 76 8.873330 5 Li pz 132 -7.445815 7 Li px + 105 5.000478 6 Li pz 103 -3.926032 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.430583D-02 - MO Center= 1.1D+00, -9.1D-01, 1.2D+00, r^2= 6.8D+01 + Vector 35 Occ=0.000000D+00 E=-3.393837D-02 + MO Center= -5.3D-02, -1.6D+00, -2.2D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.563824 5 Li s 131 -9.197319 7 Li s - 15 -5.218365 1 Li px 17 5.166736 1 Li pz - 53 -2.559784 4 H s 33 2.479979 2 H s - 13 -1.542825 1 Li pz 11 1.480300 1 Li px - 103 -1.292873 6 Li px 105 1.270389 6 Li pz + 131 -25.818142 7 Li s 73 24.836509 5 Li s + 17 10.924309 1 Li pz 15 -10.368006 1 Li px + 134 4.544687 7 Li pz 132 -4.294105 7 Li px + 76 4.255834 5 Li pz 74 -4.100630 5 Li px + 33 -2.310275 2 H s 53 2.245749 4 H s - Vector 36 Occ=0.000000D+00 E=-3.147432D-02 - MO Center= -9.9D-01, -1.8D+00, -1.2D+00, r^2= 8.8D+01 + Vector 36 Occ=0.000000D+00 E=-3.206317D-02 + MO Center= -8.0D-01, -1.6D+00, -8.7D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.246779 1 Li s 73 -24.616695 5 Li s - 131 -24.625775 7 Li s 102 13.443252 6 Li s - 134 5.628197 7 Li pz 74 5.542925 5 Li px - 76 -5.253335 5 Li pz 132 -5.105694 7 Li px - 16 2.695264 1 Li py 103 -2.143367 6 Li px + 14 39.426301 1 Li s 131 -32.815852 7 Li s + 73 -23.677194 5 Li s 102 17.668014 6 Li s + 134 7.150588 7 Li pz 132 -6.458806 7 Li px + 74 5.694383 5 Li px 76 -5.478255 5 Li pz + 103 -3.375774 6 Li px 105 -2.620163 6 Li pz - Vector 37 Occ=0.000000D+00 E=-3.069935D-02 - MO Center= -1.9D-01, -8.6D-01, -8.0D-02, r^2= 8.5D+01 + Vector 37 Occ=0.000000D+00 E=-2.938019D-02 + MO Center= -4.6D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.303919 5 Li s 131 -27.402964 7 Li s - 15 -17.838065 1 Li px 17 17.712150 1 Li pz - 74 -7.692103 5 Li px 134 7.699645 7 Li pz - 105 -5.133274 6 Li pz 103 4.781753 6 Li px - 75 -2.663106 5 Li py 133 2.667384 7 Li py + 73 72.308463 5 Li s 131 -72.020967 7 Li s + 17 39.635447 1 Li pz 15 -38.587561 1 Li px + 134 15.524224 7 Li pz 74 -15.328798 5 Li px + 76 5.640121 5 Li pz 132 -5.327205 7 Li px + 103 3.404021 6 Li px 105 -3.232625 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.713037D-02 - MO Center= 2.2D+00, -5.6D-01, 2.1D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.775126D-02 + MO Center= 2.4D+00, -7.8D-01, 2.4D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.272090 6 Li s 73 -9.428931 5 Li s - 131 -9.147245 7 Li s 98 -7.376201 6 Li s - 33 5.264123 2 H s 53 5.276354 4 H s - 103 -4.908290 6 Li px 105 -4.501173 6 Li pz - 69 -2.416875 5 Li s 99 2.223723 6 Li px + 102 -27.734052 6 Li s 14 27.434718 1 Li s + 98 6.191444 6 Li s 105 5.865231 6 Li pz + 103 5.776763 6 Li px 33 -5.220695 2 H s + 53 -5.163510 4 H s 15 3.788065 1 Li px + 17 3.084474 1 Li pz 127 2.214710 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.665892D-02 - MO Center= -4.4D-02, -1.2D+00, -2.2D-01, r^2= 6.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.484202D-02 + MO Center= -3.6D-01, -1.1D+00, -2.7D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.627824 1 Li s 131 -15.533244 7 Li s - 73 -13.254751 5 Li s 102 -8.027489 6 Li s - 10 -6.586363 1 Li s 17 3.989489 1 Li pz - 134 3.579644 7 Li pz 132 -3.207311 7 Li px - 76 -3.180030 5 Li pz 74 3.066132 5 Li px + 14 23.810024 1 Li s 131 -10.598462 7 Li s + 73 -9.201840 5 Li s 10 -6.843040 1 Li s + 102 -3.369231 6 Li s 17 2.825615 1 Li pz + 33 2.610648 2 H s 132 -2.569144 7 Li px + 53 2.443345 4 H s 76 -2.395837 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.663618D-02 - MO Center= -8.0D-01, -6.0D-01, -4.9D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.528325D-02 + MO Center= -5.4D-01, -1.4D+00, -8.6D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.795781 7 Li s 73 8.245841 5 Li s - 127 6.768511 7 Li s 69 -6.545755 5 Li s - 13 -4.349478 1 Li pz 11 4.240747 1 Li px - 130 -2.752466 7 Li pz 70 2.629515 5 Li px - 128 2.533032 7 Li px 72 -2.516836 5 Li pz + 69 6.888968 5 Li s 127 -6.723749 7 Li s + 11 -4.687283 1 Li px 13 4.673320 1 Li pz + 17 3.116974 1 Li pz 70 -3.033761 5 Li px + 130 3.016135 7 Li pz 15 -2.884526 1 Li px + 72 2.550751 5 Li pz 128 -2.447813 7 Li px - Vector 41 Occ=0.000000D+00 E=-8.084225D-03 - MO Center= 3.0D-01, -4.6D-01, 3.4D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.016343D-02 + MO Center= 3.8D-01, 7.6D-02, 4.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.769194 6 Li s 131 -9.829711 7 Li s - 73 -9.090010 5 Li s 14 8.000269 1 Li s - 98 5.001466 6 Li s 10 -3.952440 1 Li s - 132 -2.350612 7 Li px 76 -2.330957 5 Li pz - 105 -2.285978 6 Li pz 53 -2.221253 4 H s + 14 11.269621 1 Li s 131 -11.241528 7 Li s + 102 10.980900 6 Li s 73 -10.904079 5 Li s + 98 3.374037 6 Li s 10 -3.355017 1 Li s + 132 -2.682583 7 Li px 76 -2.617972 5 Li pz + 103 -2.415056 6 Li px 105 -2.305176 6 Li pz - Vector 42 Occ=0.000000D+00 E= 3.766177D-03 - MO Center= 4.8D-02, -1.2D+00, -1.8D-02, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 4.299854D-03 + MO Center= 8.7D-02, -8.1D-01, 1.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.832269 1 Li s 102 -5.317787 6 Li s - 98 -2.627914 6 Li s 131 -1.903639 7 Li s - 17 1.580508 1 Li pz 127 1.412999 7 Li s - 69 1.394313 5 Li s 103 1.213760 6 Li px - 100 1.106606 6 Li py 105 1.091659 6 Li pz + 102 9.922112 6 Li s 14 -6.736058 1 Li s + 103 -1.738614 6 Li px 105 -1.684009 6 Li pz + 73 -1.324495 5 Li s 131 -1.325277 7 Li s + 17 -1.124212 1 Li pz 15 -1.085624 1 Li px + 100 -1.054021 6 Li py 150 -1.028975 8 H s - Vector 43 Occ=0.000000D+00 E= 9.986705D-03 - MO Center= -9.4D-01, -5.3D-01, -9.9D-01, r^2= 4.4D+01 + Vector 43 Occ=0.000000D+00 E= 8.004847D-03 + MO Center= -2.6D-01, -3.4D-01, -2.1D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.743382 6 Li s 14 -9.086507 1 Li s - 98 -6.775594 6 Li s 53 2.549045 4 H s - 33 2.275722 2 H s 105 -1.830985 6 Li pz - 103 -1.742278 6 Li px 128 1.726668 7 Li px - 72 1.683039 5 Li pz 101 1.417498 6 Li pz + 102 10.001877 6 Li s 98 5.786139 6 Li s + 14 -3.895852 1 Li s 73 -3.050410 5 Li s + 127 -2.830503 7 Li s 69 -2.783308 5 Li s + 101 -2.348691 6 Li pz 131 -2.342450 7 Li s + 72 -2.317685 5 Li pz 128 -2.307719 7 Li px - Vector 44 Occ=0.000000D+00 E= 1.322521D-02 - MO Center= -5.4D-01, -1.2D+00, -7.7D-01, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 9.507359D-03 + MO Center= 4.8D-01, -6.1D-01, 4.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.487753 5 Li s 131 -10.785644 7 Li s - 17 10.688457 1 Li pz 15 -10.589808 1 Li px - 102 -7.864302 6 Li s 103 3.862048 6 Li px - 74 -3.837412 5 Li px 11 3.311621 1 Li px - 134 2.958613 7 Li pz 13 -2.378082 1 Li pz + 102 26.910133 6 Li s 14 -11.494633 1 Li s + 131 -6.798186 7 Li s 73 -5.918057 5 Li s + 98 -5.194934 6 Li s 105 -4.566116 6 Li pz + 103 -4.518590 6 Li px 33 3.154360 2 H s + 53 3.013960 4 H s 10 -2.415020 1 Li s - Vector 45 Occ=0.000000D+00 E= 1.381973D-02 - MO Center= 8.8D-01, 8.5D-01, 6.2D-01, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.504633D-02 + MO Center= -7.7D-01, -1.7D+00, -8.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.582126 6 Li s 131 -13.930987 7 Li s - 14 -9.061208 1 Li s 105 -5.769844 6 Li pz - 15 -5.454356 1 Li px 103 -4.285596 6 Li px - 73 -4.014030 5 Li s 10 -3.009354 1 Li s - 69 -2.959796 5 Li s 127 -2.476663 7 Li s + 131 22.705564 7 Li s 73 -18.739745 5 Li s + 17 -15.367334 1 Li pz 15 13.195630 1 Li px + 14 -7.015504 1 Li s 134 -5.182601 7 Li pz + 74 4.660276 5 Li px 103 -3.770104 6 Li px + 102 3.068608 6 Li s 13 2.930829 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.543492D-02 - MO Center= -8.6D-01, -2.2D+00, -1.1D-01, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.584355D-02 + MO Center= 7.7D-02, -1.4D+00, 1.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.189968 1 Li s 102 -10.269830 6 Li s - 131 -8.394458 7 Li s 17 2.961431 1 Li pz - 105 2.875856 6 Li pz 10 -2.409975 1 Li s - 127 2.392524 7 Li s 15 2.201818 1 Li px - 132 -2.003505 7 Li px 73 -1.727437 5 Li s + 14 34.225577 1 Li s 73 -15.027996 5 Li s + 102 -11.280827 6 Li s 131 -7.922411 7 Li s + 15 6.904590 1 Li px 10 -4.412093 1 Li s + 105 3.103435 6 Li pz 76 -2.976539 5 Li pz + 98 2.906952 6 Li s 132 -2.827806 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.561434D-02 - MO Center= 9.6D-02, -1.5D+00, -6.0D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.702645D-02 + MO Center= -7.1D-01, -1.5D+00, -8.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.588461 1 Li s 73 -10.699036 5 Li s - 131 -10.584025 7 Li s 102 -10.197075 6 Li s - 17 5.014117 1 Li pz 10 -4.297019 1 Li s - 103 3.198434 6 Li px 76 -3.081737 5 Li pz - 16 2.573087 1 Li py 15 2.537086 1 Li px + 71 1.504404 5 Li py 129 -1.481173 7 Li py + 73 1.353325 5 Li s 131 -1.341898 7 Li s + 67 -0.997766 5 Li py 125 0.970954 7 Li py + 75 -0.930820 5 Li py 133 0.933446 7 Li py + 17 0.820458 1 Li pz 15 -0.776960 1 Li px - Vector 48 Occ=0.000000D+00 E= 2.620477D-02 - MO Center= -1.2D-01, -1.4D+00, -2.1D-01, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.528229D-02 + MO Center= -3.7D-01, -2.7D-01, -3.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.396942 6 Li s 14 -17.095467 1 Li s - 73 -10.083054 5 Li s 98 -7.961339 6 Li s - 131 -7.535919 7 Li s 10 6.369726 1 Li s - 103 -5.211493 6 Li px 105 -5.218433 6 Li pz - 17 -4.130535 1 Li pz 15 -3.078468 1 Li px + 102 12.476406 6 Li s 14 -7.729253 1 Li s + 98 -3.583961 6 Li s 10 3.271695 1 Li s + 73 -2.620666 5 Li s 131 -2.477089 7 Li s + 103 -2.060756 6 Li px 105 -1.993081 6 Li pz + 17 -1.664737 1 Li pz 15 -1.569914 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.815147D-02 - MO Center= -7.3D-01, -1.1D+00, -7.1D-01, r^2= 3.5D+01 + Vector 49 Occ=0.000000D+00 E= 2.637957D-02 + MO Center= -1.2D-01, -2.6D+00, -1.7D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.778671 5 Li s 131 -16.430410 7 Li s - 17 8.537359 1 Li pz 15 -8.154568 1 Li px - 127 4.279773 7 Li s 74 -4.014966 5 Li px - 69 -3.837855 5 Li s 134 3.829132 7 Li pz - 33 -3.098460 2 H s 53 2.766493 4 H s + 102 32.120825 6 Li s 14 -17.167660 1 Li s + 73 -8.188041 5 Li s 131 -7.143649 7 Li s + 98 -6.464786 6 Li s 10 5.878897 1 Li s + 103 -5.154367 6 Li px 105 -4.842648 6 Li pz + 17 -4.035836 1 Li pz 15 -3.351620 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.896105D-02 - MO Center= -3.2D-01, -1.1D+00, -2.2D-02, r^2= 3.5D+01 + Vector 50 Occ=0.000000D+00 E= 2.752302D-02 + MO Center= -7.8D-01, -1.5D+00, -4.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.059186 7 Li s 102 -7.102216 6 Li s - 15 3.324318 1 Li px 73 -2.439549 5 Li s - 69 2.225546 5 Li s 17 -1.852844 1 Li pz - 100 -1.543710 6 Li py 134 -1.508729 7 Li pz - 98 -1.455109 6 Li s 129 1.454884 7 Li py + 131 12.488232 7 Li s 73 -11.262882 5 Li s + 15 7.001166 1 Li px 17 -6.379030 1 Li pz + 134 -3.424089 7 Li pz 74 3.220430 5 Li px + 102 -2.880554 6 Li s 11 -2.272324 1 Li px + 13 2.096709 1 Li pz 105 2.021043 6 Li pz - Vector 51 Occ=0.000000D+00 E= 3.161235D-02 - MO Center= -3.7D-01, -1.5D+00, -5.9D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.847488D-02 + MO Center= -5.7D-01, -1.5D+00, -6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 19.395755 7 Li s 73 -17.194660 5 Li s - 127 -7.908938 7 Li s 69 7.589100 5 Li s - 33 6.573318 2 H s 15 6.454845 1 Li px - 53 -6.345235 4 H s 17 -6.276436 1 Li pz - 132 3.362948 7 Li px 76 -2.920262 5 Li pz + 73 36.730994 5 Li s 131 -36.365672 7 Li s + 17 15.586582 1 Li pz 15 -15.290751 1 Li px + 69 -9.220179 5 Li s 127 9.115634 7 Li s + 134 5.946969 7 Li pz 74 -5.909521 5 Li px + 76 5.055374 5 Li pz 132 -4.897433 7 Li px - Vector 52 Occ=0.000000D+00 E= 4.163400D-02 - MO Center= -1.0D+00, -2.8D+00, -1.1D+00, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 4.279618D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.847142 1 Li s 73 -11.993206 5 Li s - 131 -11.114211 7 Li s 10 -3.541004 1 Li s - 74 2.551377 5 Li px 134 2.425588 7 Li pz - 69 2.397910 5 Li s 127 2.159686 7 Li s - 76 -2.079805 5 Li pz 12 1.953529 1 Li py + 14 29.680238 1 Li s 73 -17.062022 5 Li s + 131 -16.943290 7 Li s 10 -5.694581 1 Li s + 102 4.504189 6 Li s 134 3.945571 7 Li pz + 74 3.922922 5 Li px 98 -3.855380 6 Li s + 127 3.556790 7 Li s 69 3.454967 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.349446D-02 - MO Center= -4.6D-01, -1.5D+00, -3.1D-01, r^2= 2.8D+01 + Vector 53 Occ=0.000000D+00 E= 4.523261D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.798758 7 Li s 73 29.059598 5 Li s - 17 12.774595 1 Li pz 15 -12.374685 1 Li px - 33 6.540616 2 H s 53 -6.176464 4 H s - 134 4.638803 7 Li pz 74 -4.487855 5 Li px - 76 3.595757 5 Li pz 132 -3.590448 7 Li px + 12 2.688949 1 Li py 16 -2.182274 1 Li py + 102 -1.620586 6 Li s 8 -1.480195 1 Li py + 75 0.961138 5 Li py 133 0.951487 7 Li py + 73 0.930449 5 Li s 100 -0.870738 6 Li py + 71 -0.858929 5 Li py 129 -0.842708 7 Li py - Vector 54 Occ=0.000000D+00 E= 4.517369D-02 - MO Center= -1.5D+00, -8.5D-01, -1.5D+00, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 5.448686D-02 + MO Center= -3.2D-01, -1.9D+00, -2.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.333039 1 Li s 131 -13.881714 7 Li s - 73 -13.700930 5 Li s 102 5.439570 6 Li s - 10 -5.275597 1 Li s 98 -3.648473 6 Li s - 69 3.308396 5 Li s 134 3.270087 7 Li pz - 74 3.203589 5 Li px 127 3.145966 7 Li s + 73 17.372338 5 Li s 131 -17.386213 7 Li s + 17 9.262694 1 Li pz 33 9.137084 2 H s + 15 -9.018452 1 Li px 53 -8.392037 4 H s + 134 2.757337 7 Li pz 74 -2.731997 5 Li px + 127 -2.261706 7 Li s 69 2.235587 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.619960D-02 - MO Center= -5.1D-02, -1.2D+00, -1.5D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.722603D-02 + MO Center= -3.0D-01, -1.1D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.044840 7 Li s 73 6.711475 5 Li s - 53 -5.763273 4 H s 33 5.404064 2 H s - 17 4.200431 1 Li pz 15 -4.164975 1 Li px - 11 1.715101 1 Li px 13 -1.589105 1 Li pz - 72 1.369095 5 Li pz 52 1.308030 4 H s + 73 6.982827 5 Li s 131 -6.622088 7 Li s + 17 3.768833 1 Li pz 15 -3.699195 1 Li px + 33 2.664289 2 H s 53 -2.019066 4 H s + 11 1.124693 1 Li px 74 -1.114719 5 Li px + 13 -1.076968 1 Li pz 134 1.029428 7 Li pz - Vector 56 Occ=0.000000D+00 E= 6.215246D-02 - MO Center= 3.6D-01, -1.4D+00, 5.5D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.295849D-02 + MO Center= 1.6D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.863952 4 H s 98 -9.427621 6 Li s - 33 9.056259 2 H s 14 -6.928068 1 Li s - 10 6.625933 1 Li s 69 -4.969924 5 Li s - 73 4.285704 5 Li s 127 -3.858618 7 Li s - 131 3.652260 7 Li s 99 2.613235 6 Li px + 14 10.102725 1 Li s 53 -9.356733 4 H s + 98 8.867468 6 Li s 33 -8.611306 2 H s + 10 -6.897628 1 Li s 127 5.004313 7 Li s + 131 -5.015029 7 Li s 69 4.709150 5 Li s + 73 -3.222356 5 Li s 101 -2.603844 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.422272D-02 - MO Center= -5.3D-01, -1.3D+00, -9.8D-01, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.171059D-02 + MO Center= -8.2D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.836742 5 Li s 127 6.709980 7 Li s - 33 -6.515104 2 H s 131 -5.421886 7 Li s - 11 4.796284 1 Li px 69 -3.981713 5 Li s - 53 -3.948520 4 H s 102 -3.444080 6 Li s - 15 -2.973448 1 Li px 17 2.895428 1 Li pz + 73 9.239081 5 Li s 131 -8.776691 7 Li s + 69 -6.897274 5 Li s 127 6.353047 7 Li s + 13 -5.156900 1 Li pz 11 5.102198 1 Li px + 17 4.002379 1 Li pz 15 -3.958103 1 Li px + 70 2.702821 5 Li px 130 -2.567848 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.539993D-02 - MO Center= -8.3D-01, -1.2D+00, -5.9D-01, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 7.835517D-02 + MO Center= -7.7D-01, -1.5D+00, -7.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.515901 4 H s 102 7.951254 6 Li s - 131 -7.768987 7 Li s 33 6.615953 2 H s - 69 -5.918267 5 Li s 10 -4.337949 1 Li s - 13 -4.172307 1 Li pz 72 -2.152718 5 Li pz - 98 -2.009958 6 Li s 15 -1.919736 1 Li px + 33 9.602942 2 H s 53 7.872761 4 H s + 102 7.607282 6 Li s 10 -5.622246 1 Li s + 131 -3.167566 7 Li s 127 -3.033748 7 Li s + 11 -2.570928 1 Li px 73 -2.483981 5 Li s + 98 -2.063411 6 Li s 13 -1.965324 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.565917D-02 - MO Center= -5.9D-02, 2.0D+00, 5.7D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 8.069525D-02 + MO Center= 4.8D-01, 2.6D+00, 4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.910505 7 Li s 102 -3.684024 6 Li s - 73 3.421325 5 Li s 150 3.033326 8 H s - 43 -2.840191 3 H s 14 2.649910 1 Li s - 131 -2.539406 7 Li s 149 -2.013857 8 H s - 10 -1.993163 1 Li s 42 1.991069 3 H s + 102 6.724161 6 Li s 14 -4.395334 1 Li s + 150 -3.286993 8 H s 43 3.039842 3 H s + 98 2.347958 6 Li s 149 2.194184 8 H s + 33 -2.150296 2 H s 42 -2.125578 3 H s + 53 -1.926313 4 H s 73 -1.244527 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.575030D-02 - MO Center= -2.8D-01, -1.3D+00, -4.5D-01, r^2= 1.4D+01 + Vector 60 Occ=0.000000D+00 E= 8.997614D-02 + MO Center= -2.3D-01, -1.5D+00, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.427840 4 H s 33 4.227294 2 H s - 127 -2.719860 7 Li s 69 2.636728 5 Li s - 73 -1.312431 5 Li s 13 0.891582 1 Li pz - 11 -0.883885 1 Li px 128 -0.881068 7 Li px - 131 0.841364 7 Li s 72 0.800881 5 Li pz + 33 10.194341 2 H s 53 -10.222900 4 H s + 69 8.805789 5 Li s 127 -8.535401 7 Li s + 13 4.495095 1 Li pz 11 -4.177870 1 Li px + 95 2.245491 6 Li px 97 -2.244057 6 Li pz + 130 2.188096 7 Li pz 72 2.167620 5 Li pz - Vector 61 Occ=0.000000D+00 E= 9.969763D-02 - MO Center= 2.0D-01, 4.7D-01, 2.3D-01, r^2= 2.0D+01 + Vector 61 Occ=0.000000D+00 E= 9.814090D-02 + MO Center= -5.3D-01, -1.4D+00, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.146517 6 Li s 150 -2.646394 8 H s - 10 -2.519113 1 Li s 98 2.446591 6 Li s - 43 2.418988 3 H s 14 -2.284801 1 Li s - 149 1.501187 8 H s 42 -1.380562 3 H s - 32 1.139013 2 H s 99 -1.088671 6 Li px + 145 -0.829244 7 Li dyz 84 0.824982 5 Li dxy + 102 -0.651089 6 Li s 28 0.545437 1 Li dyz + 14 0.537648 1 Li s 116 -0.458856 6 Li dyz + 25 -0.437798 1 Li dxy 113 0.344803 6 Li dxy + 125 -0.319597 7 Li py 67 0.309797 5 Li py - Vector 62 Occ=0.000000D+00 E= 1.104658D-01 - MO Center= -6.0D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 9.887219D-02 + MO Center= 7.1D-02, 3.5D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.264425 4 H s 69 5.909136 5 Li s - 127 -5.932560 7 Li s 33 5.773652 2 H s - 131 3.616409 7 Li s 73 -3.520189 5 Li s - 13 3.279007 1 Li pz 11 -3.160183 1 Li px - 17 -1.465458 1 Li pz 15 1.366977 1 Li px + 102 5.778901 6 Li s 14 -4.562272 1 Li s + 150 -2.592959 8 H s 43 2.545102 3 H s + 10 -1.669403 1 Li s 149 1.417700 8 H s + 42 -1.400634 3 H s 98 1.191762 6 Li s + 103 -0.787439 6 Li px 17 -0.769583 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.258549D-01 - MO Center= -1.2D-01, -1.3D+00, -8.4D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.214265D-01 + MO Center= 1.4D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.948005 4 H s 33 4.531737 2 H s - 10 -2.748165 1 Li s 94 -1.976308 6 Li s - 14 1.405064 1 Li s 97 1.411201 6 Li pz - 95 1.343229 6 Li px 68 -1.297225 5 Li pz - 124 -1.213313 7 Li px 98 -1.180749 6 Li s + 53 6.064644 4 H s 33 4.992492 2 H s + 10 -2.567329 1 Li s 94 -2.167699 6 Li s + 97 1.741606 6 Li pz 98 -1.739463 6 Li s + 68 -1.575086 5 Li pz 95 1.506433 6 Li px + 124 -1.318390 7 Li px 11 -1.272753 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.317500D-01 - MO Center= -2.4D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.277846D-01 + MO Center= -4.7D-01, -1.5D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.382935 2 H s 53 -6.152738 4 H s - 95 1.342047 6 Li px 13 -1.283314 1 Li pz - 97 -1.284263 6 Li pz 11 1.212948 1 Li px - 65 1.161802 5 Li s 123 -1.146895 7 Li s - 124 -1.141176 7 Li px 68 1.107711 5 Li pz + 33 6.675728 2 H s 53 -4.836981 4 H s + 13 -1.513953 1 Li pz 95 1.397116 6 Li px + 124 -1.195409 7 Li px 123 -1.179722 7 Li s + 11 1.133715 1 Li px 97 -0.978308 6 Li pz + 65 0.870695 5 Li s 68 0.825186 5 Li pz - Vector 65 Occ=0.000000D+00 E= 1.401383D-01 - MO Center= -6.3D-01, -1.4D+00, -6.5D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.416196D-01 + MO Center= -7.0D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.144898 1 Li s 33 2.500739 2 H s - 53 2.246836 4 H s 10 -1.339417 1 Li s - 73 -1.316767 5 Li s 131 -1.251508 7 Li s - 98 -1.125903 6 Li s 127 -0.667553 7 Li s - 69 -0.531816 5 Li s 7 -0.504621 1 Li px + 53 3.019568 4 H s 14 2.778851 1 Li s + 33 2.621873 2 H s 10 -2.089286 1 Li s + 102 -1.774999 6 Li s 13 -0.861511 1 Li pz + 11 -0.796189 1 Li px 94 -0.738298 6 Li s + 69 -0.685250 5 Li s 98 -0.626447 6 Li s - Vector 66 Occ=0.000000D+00 E= 1.539513D-01 - MO Center= -7.2D-01, -1.3D+00, -6.3D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.506578D-01 + MO Center= -6.1D-01, -1.5D+00, -7.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.303500 6 Li s 33 -2.073945 2 H s - 53 -1.935780 4 H s 98 1.896996 6 Li s - 73 -1.465372 5 Li s 131 -1.432257 7 Li s - 10 -0.914248 1 Li s 145 -0.908583 7 Li dyz - 84 -0.881806 5 Li dxy 94 0.564234 6 Li s + 102 2.178523 6 Li s 84 -1.120119 5 Li dxy + 145 -1.085394 7 Li dyz 131 -0.880678 7 Li s + 73 -0.868170 5 Li s 25 0.464699 1 Li dxy + 28 0.438981 1 Li dyz 103 -0.377560 6 Li px + 105 -0.366581 6 Li pz 87 -0.363074 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.792090D-01 - MO Center= -3.5D-01, -1.2D+00, -4.0D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.727764D-01 + MO Center= -2.7D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.620206 6 Li s 14 -3.347419 1 Li s - 98 -1.475943 6 Li s 10 1.289760 1 Li s - 53 1.024971 4 H s 87 -0.957532 5 Li dyz - 142 -0.932644 7 Li dxy 33 0.920436 2 H s - 103 -0.803574 6 Li px 105 -0.798426 6 Li pz + 102 2.397555 6 Li s 87 -1.085833 5 Li dyz + 131 -1.031039 7 Li s 73 -1.016560 5 Li s + 142 -0.971363 7 Li dxy 145 0.706968 7 Li dyz + 84 0.637080 5 Li dxy 116 -0.618495 6 Li dyz + 113 -0.502008 6 Li dxy 100 0.452458 6 Li py - Vector 68 Occ=0.000000D+00 E= 1.863212D-01 - MO Center= 1.1D-01, -1.1D+00, 2.2D-01, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 1.837938D-01 + MO Center= 1.5D-01, -1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.013320 6 Li dyz 113 1.007841 6 Li dxy - 142 0.813666 7 Li dxy 87 -0.768169 5 Li dyz - 33 0.690665 2 H s 53 -0.676329 4 H s - 32 0.574117 2 H s 52 -0.573949 4 H s - 145 0.433539 7 Li dyz 84 -0.410304 5 Li dxy + 113 1.107245 6 Li dxy 116 -1.051439 6 Li dyz + 142 0.906320 7 Li dxy 87 -0.752586 5 Li dyz + 84 -0.412089 5 Li dxy 145 0.334408 7 Li dyz + 25 -0.267023 1 Li dxy 28 0.227911 1 Li dyz + 129 0.179013 7 Li py 102 -0.173098 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.035949D-01 - MO Center= -8.9D-02, -1.3D+00, -1.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 1.960875D-01 + MO Center= -2.9D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.020496 4 H s 33 3.005249 2 H s - 69 -2.656168 5 Li s 127 -2.494168 7 Li s - 94 -1.835429 6 Li s 10 1.561699 1 Li s - 114 1.151198 6 Li dxz 102 1.074870 6 Li s - 97 1.055961 6 Li pz 95 1.046954 6 Li px + 14 2.301982 1 Li s 127 -1.860520 7 Li s + 69 -1.719035 5 Li s 98 1.565020 6 Li s + 143 1.137970 7 Li dxz 85 1.094874 5 Li dxz + 94 -0.970595 6 Li s 99 -0.924398 6 Li px + 101 -0.900019 6 Li pz 130 0.855922 7 Li pz - Vector 70 Occ=0.000000D+00 E= 2.157858D-01 - MO Center= -2.5D-01, -1.6D+00, -3.9D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.136837D-01 + MO Center= -3.1D-03, -1.3D+00, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.222701 4 H s 33 10.688161 2 H s - 98 -9.803115 6 Li s 14 -3.878161 1 Li s - 102 3.674695 6 Li s 94 -3.261860 6 Li s - 6 -2.611522 1 Li s 65 -2.300419 5 Li s - 123 -2.157091 7 Li s 68 -1.992454 5 Li pz + 33 12.362144 2 H s 53 10.792160 4 H s + 98 -10.694276 6 Li s 94 -3.721910 6 Li s + 102 3.552560 6 Li s 6 -2.889277 1 Li s + 32 2.455838 2 H s 123 -2.465148 7 Li s + 124 -2.351975 7 Li px 65 -2.150920 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.258133D-01 - MO Center= 3.9D-01, -1.1D+00, 4.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.204009D-01 + MO Center= 2.0D-01, -1.3D+00, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.303259 1 Li s 98 -4.993854 6 Li s - 73 -3.124247 5 Li s 53 2.156164 4 H s - 131 -1.914871 7 Li s 33 1.728049 2 H s - 52 1.619736 4 H s 127 1.545159 7 Li s - 99 1.304230 6 Li px 115 1.180064 6 Li dyy + 14 5.140361 1 Li s 33 -2.787308 2 H s + 53 -2.635511 4 H s 69 2.262585 5 Li s + 127 2.214517 7 Li s 131 -2.090379 7 Li s + 102 -1.682775 6 Li s 73 -1.573342 5 Li s + 115 1.270472 6 Li dyy 72 1.142109 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.293917D-01 - MO Center= -7.4D-01, -1.5D+00, -5.7D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.289967D-01 + MO Center= -6.1D-01, -1.5D+00, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.480913 7 Li s 73 -5.399756 5 Li s - 17 -3.892155 1 Li pz 15 3.594579 1 Li px - 53 -1.375008 4 H s 14 -1.274645 1 Li s - 134 -1.206579 7 Li pz 69 -1.197556 5 Li s - 74 1.053600 5 Li px 127 1.042177 7 Li s + 73 8.954781 5 Li s 131 -8.648211 7 Li s + 15 -5.260737 1 Li px 17 5.258044 1 Li pz + 53 1.788661 4 H s 74 -1.704899 5 Li px + 134 1.692374 7 Li pz 127 -1.237739 7 Li s + 33 -1.055176 2 H s 69 1.018878 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.425934D-01 - MO Center= -3.7D-01, -1.3D+00, -3.9D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.361637D-01 + MO Center= -5.3D-01, -1.5D+00, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.230672 4 H s 33 5.145968 2 H s - 69 2.607075 5 Li s 127 -2.583986 7 Li s - 52 -2.003431 4 H s 32 1.896512 2 H s - 68 1.358200 5 Li pz 95 1.343871 6 Li px - 97 -1.303533 6 Li pz 124 -1.294508 7 Li px + 53 5.261461 4 H s 33 -4.240634 2 H s + 69 -2.377159 5 Li s 127 2.291499 7 Li s + 17 -1.816466 1 Li pz 15 1.687848 1 Li px + 52 1.494618 4 H s 73 -1.479344 5 Li s + 131 1.442391 7 Li s 32 -1.433617 2 H s - Vector 74 Occ=0.000000D+00 E= 2.585146D-01 - MO Center= -8.0D-01, -1.7D+00, -6.0D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.629110D-01 + MO Center= -1.4D-01, -1.3D+00, -1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.391717 2 H s 53 -4.043952 4 H s - 32 3.355574 2 H s 52 -2.785295 4 H s - 95 1.845201 6 Li px 97 -1.564081 6 Li pz - 124 -1.522498 7 Li px 68 1.320089 5 Li pz - 29 -1.217441 1 Li dzz 123 -1.217006 7 Li s + 102 2.014318 6 Li s 28 -1.465642 1 Li dyz + 25 -1.444909 1 Li dxy 113 -1.385561 6 Li dxy + 116 -1.383334 6 Li dyz 14 -0.736897 1 Li s + 8 -0.709620 1 Li py 73 -0.631315 5 Li s + 131 -0.610642 7 Li s 96 0.543420 6 Li py - Vector 75 Occ=0.000000D+00 E= 2.611594D-01 - MO Center= -1.1D-01, -1.4D+00, -2.4D-01, r^2= 9.6D+00 + Vector 75 Occ=0.000000D+00 E= 2.710902D-01 + MO Center= -9.2D-01, -1.7D+00, -9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.048634 6 Li s 14 -2.736179 1 Li s - 53 -1.872075 4 H s 52 -1.643432 4 H s - 113 -1.259402 6 Li dxy 25 -1.141439 1 Li dxy - 116 -1.105307 6 Li dyz 28 -0.947913 1 Li dyz - 27 -0.875628 1 Li dyy 68 0.819430 5 Li pz + 33 1.892954 2 H s 53 -1.832130 4 H s + 25 -1.386046 1 Li dxy 28 1.366473 1 Li dyz + 32 1.329594 2 H s 52 -1.287384 4 H s + 84 -1.050810 5 Li dxy 145 1.043350 7 Li dyz + 87 0.742698 5 Li dyz 97 -0.723328 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.893438D-01 - MO Center= -2.7D-01, -1.4D+00, -5.4D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.790399D-01 + MO Center= -7.6D-01, -1.4D+00, -6.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.433122 4 H s 33 5.114955 2 H s - 52 5.061752 4 H s 10 -4.842319 1 Li s - 32 4.166765 2 H s 94 -3.934798 6 Li s - 65 -3.115799 5 Li s 68 -3.022716 5 Li pz - 14 2.804515 1 Li s 123 -2.517391 7 Li s + 33 5.926545 2 H s 53 -5.580634 4 H s + 32 4.104152 2 H s 52 -3.799624 4 H s + 131 -3.152028 7 Li s 73 2.912714 5 Li s + 9 -2.299691 1 Li pz 97 -2.142912 6 Li pz + 95 2.027423 6 Li px 7 1.916127 1 Li px - Vector 77 Occ=0.000000D+00 E= 2.966532D-01 - MO Center= -7.7D-01, -1.5D+00, -6.5D-01, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 2.889909D-01 + MO Center= -3.2D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.105712 2 H s 53 -6.184945 4 H s - 32 4.816414 2 H s 52 -3.940032 4 H s - 95 3.150273 6 Li px 124 -2.499245 7 Li px - 73 2.079824 5 Li s 97 -2.022482 6 Li pz - 68 1.972086 5 Li pz 123 -1.914938 7 Li s + 33 5.447789 2 H s 32 4.719924 2 H s + 10 -4.633130 1 Li s 53 4.344854 4 H s + 94 -4.148081 6 Li s 52 3.910377 4 H s + 123 -2.671702 7 Li s 95 2.573581 6 Li px + 124 -2.563403 7 Li px 65 -2.227086 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.024222D-01 - MO Center= 1.3D-01, -9.9D-01, 2.1D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.982687D-01 + MO Center= 9.7D-02, -1.1D+00, 2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.884734 1 Li s 102 -10.221854 6 Li s - 94 4.590174 6 Li s 10 -4.517482 1 Li s - 6 -4.083098 1 Li s 97 -4.085758 6 Li pz - 9 -3.920794 1 Li pz 95 -3.555837 6 Li px - 131 -3.518845 7 Li s 7 -3.495254 1 Li px + 14 16.634857 1 Li s 102 -11.520986 6 Li s + 10 -4.835366 1 Li s 6 -4.444338 1 Li s + 94 4.224221 6 Li s 7 -4.098782 1 Li px + 9 -3.941764 1 Li pz 95 -3.777767 6 Li px + 97 -3.740804 6 Li pz 114 3.060876 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.118803D-01 - MO Center= -4.1D-01, -1.4D+00, -4.9D-01, r^2= 1.7D+01 + Vector 79 Occ=0.000000D+00 E= 3.164834D-01 + MO Center= -4.2D-01, -1.5D+00, -5.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.319070 4 H s 33 7.263109 2 H s - 69 5.082805 5 Li s 73 -5.048794 5 Li s - 127 -4.945410 7 Li s 131 4.403918 7 Li s - 32 4.368635 2 H s 52 -4.218856 4 H s - 65 3.520920 5 Li s 123 -3.329455 7 Li s + 53 -10.858632 4 H s 33 10.461928 2 H s + 69 6.549695 5 Li s 127 -6.281517 7 Li s + 52 -5.856008 4 H s 32 5.517243 2 H s + 65 4.142265 5 Li s 68 4.023617 5 Li pz + 97 -3.918231 6 Li pz 123 -3.908473 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.414403D-01 - MO Center= -3.9D-01, 1.2D-01, -2.4D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.411816D-01 + MO Center= -4.6D-01, -4.4D-01, -5.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.993469 1 Li s 131 -4.668908 7 Li s - 73 -4.435531 5 Li s 123 3.201335 7 Li s - 33 -3.168977 2 H s 10 -3.098713 1 Li s - 65 3.073056 5 Li s 53 -2.974338 4 H s - 127 2.918284 7 Li s 69 2.781507 5 Li s + 14 10.255329 1 Li s 73 -5.281878 5 Li s + 131 -4.868290 7 Li s 53 -4.042663 4 H s + 33 -3.806302 2 H s 65 3.531129 5 Li s + 69 3.379947 5 Li s 123 3.311313 7 Li s + 10 -3.213444 1 Li s 127 3.132431 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.602653D-01 - MO Center= -6.8D-01, -1.2D+00, -7.0D-01, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.556709D-01 + MO Center= 2.0D-01, 6.1D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.554098 4 H s 14 -3.191602 1 Li s - 33 3.183801 2 H s 131 2.404921 7 Li s - 6 1.929500 1 Li s 73 1.827591 5 Li s - 10 1.746487 1 Li s 69 -1.560834 5 Li s - 127 -1.488349 7 Li s 102 -1.440590 6 Li s + 102 6.203085 6 Li s 73 -2.476863 5 Li s + 131 -2.313604 7 Li s 10 -1.873109 1 Li s + 6 -1.536982 1 Li s 94 -1.528188 6 Li s + 27 1.010462 1 Li dyy 103 -1.003683 6 Li px + 149 1.006921 8 H s 29 0.977795 1 Li dzz - Vector 82 Occ=0.000000D+00 E= 3.625584D-01 - MO Center= 1.3D-01, 2.0D+00, 2.3D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.624789D-01 + MO Center= -5.3D-01, -8.2D-02, -5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.907909 6 Li s 131 -6.118212 7 Li s - 73 -5.759603 5 Li s 98 -2.927968 6 Li s - 53 2.698076 4 H s 103 -2.510071 6 Li px - 105 -2.434430 6 Li pz 33 2.413174 2 H s - 14 -2.363742 1 Li s 26 1.654811 1 Li dxz + 102 9.937138 6 Li s 33 3.793762 2 H s + 53 3.722066 4 H s 131 -3.729205 7 Li s + 73 -3.058055 5 Li s 14 -2.843490 1 Li s + 98 -2.281534 6 Li s 103 -1.758853 6 Li px + 105 -1.705567 6 Li pz 95 1.201356 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.764779D-01 - MO Center= -2.1D-01, -1.3D+00, -4.3D-01, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.741692D-01 + MO Center= -1.4D-01, -1.1D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.027608 1 Li s 73 -4.637972 5 Li s - 131 -3.631348 7 Li s 94 -3.093849 6 Li s - 98 -2.112162 6 Li s 115 1.397217 6 Li dyy - 102 1.363267 6 Li s 112 1.098525 6 Li dxx - 117 1.093373 6 Li dzz 66 -1.053889 5 Li px + 14 5.757218 1 Li s 73 -5.107187 5 Li s + 131 -4.865264 7 Li s 102 4.385808 6 Li s + 94 -3.250347 6 Li s 98 -2.131368 6 Li s + 115 1.731972 6 Li dyy 26 1.339567 1 Li dxz + 112 1.311289 6 Li dxx 117 1.281368 6 Li dzz - Vector 84 Occ=0.000000D+00 E= 3.797703D-01 - MO Center= -4.2D-01, -1.1D+00, -2.1D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.834262D-01 + MO Center= -3.0D-02, -1.4D+00, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.342249 7 Li s 73 11.050429 5 Li s - 17 4.525197 1 Li pz 15 -4.406401 1 Li px - 53 -4.424385 4 H s 33 4.206477 2 H s - 123 2.722548 7 Li s 65 -2.664740 5 Li s - 88 1.984313 5 Li dzz 141 -1.930818 7 Li dxx + 73 12.241288 5 Li s 131 -12.166633 7 Li s + 15 -5.406311 1 Li px 17 5.350518 1 Li pz + 53 -5.216597 4 H s 33 4.929330 2 H s + 123 2.588982 7 Li s 65 -2.444799 5 Li s + 32 2.232397 2 H s 52 -2.107127 4 H s - Vector 85 Occ=0.000000D+00 E= 3.896461D-01 - MO Center= 1.8D-01, -7.6D-01, 1.2D-02, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.855680D-01 + MO Center= -8.0D-01, -1.5D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.657550 1 Li s 33 1.050490 2 H s - 96 0.932008 6 Li py 92 -0.871207 6 Li py - 66 -0.766112 5 Li px 126 -0.727079 7 Li pz - 102 -0.709529 6 Li s 53 0.672612 4 H s - 52 -0.658917 4 H s 100 -0.616407 6 Li py + 14 4.047066 1 Li s 102 -2.573487 6 Li s + 131 -1.548767 7 Li s 126 -1.372228 7 Li pz + 17 1.265294 1 Li pz 66 -1.224648 5 Li px + 33 1.204024 2 H s 53 1.170017 4 H s + 130 0.810274 7 Li pz 70 0.773695 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.910485D-01 - MO Center= -1.2D-02, -1.0D+00, -5.8D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.882125D-01 + MO Center= 3.2D-01, -1.1D+00, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.619503 6 Li s 14 -3.080002 1 Li s - 94 -1.146448 6 Li s 66 0.829014 5 Li px - 33 -0.815732 2 H s 17 -0.781899 1 Li pz - 105 -0.776036 6 Li pz 15 -0.749577 1 Li px - 103 -0.709295 6 Li px 126 0.655515 7 Li pz + 73 2.850511 5 Li s 33 2.780233 2 H s + 53 -2.215003 4 H s 131 -2.216157 7 Li s + 102 -1.866983 6 Li s 17 1.238355 1 Li pz + 14 1.147343 1 Li s 88 0.804781 5 Li dzz + 141 -0.797391 7 Li dxx 13 -0.783207 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.934738D-01 - MO Center= -1.3D-01, -1.1D+00, 2.8D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.882663D-01 + MO Center= 6.7D-02, -8.9D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.608308 4 H s 33 -2.177778 2 H s - 131 1.851096 7 Li s 73 -1.591058 5 Li s - 11 -0.851446 1 Li px 15 0.774743 1 Li px - 88 -0.757063 5 Li dzz 141 0.744990 7 Li dxx - 31 -0.713546 2 H s 13 0.701628 1 Li pz + 131 -2.395149 7 Li s 102 2.285873 6 Li s + 33 2.253228 2 H s 53 -1.575295 4 H s + 73 1.007678 5 Li s 96 0.899148 6 Li py + 15 -0.810869 1 Li px 103 -0.756202 6 Li px + 14 -0.738935 1 Li s 92 -0.712763 6 Li py - Vector 88 Occ=0.000000D+00 E= 4.054664D-01 - MO Center= 6.1D-01, -1.2D+00, -7.7D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.077625D-01 + MO Center= -2.4D-02, -1.3D+00, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.292328 4 H s 33 3.227176 2 H s - 95 2.111817 6 Li px 26 2.043024 1 Li dxz - 97 1.882370 6 Li pz 112 -1.823871 6 Li dxx - 117 -1.768247 6 Li dzz 7 1.688432 1 Li px - 9 1.505695 1 Li pz 114 -1.465620 6 Li dxz + 33 3.124281 2 H s 53 2.897117 4 H s + 26 2.506223 1 Li dxz 95 2.321929 6 Li px + 97 2.171060 6 Li pz 112 -1.973690 6 Li dxx + 117 -1.919375 6 Li dzz 7 1.903817 1 Li px + 9 1.858570 1 Li pz 114 -1.790063 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.068757D-01 - MO Center= -1.3D+00, -1.1D+00, 9.1D-02, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.100181D-01 + MO Center= -6.0D-02, -1.3D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.238277 4 H s 97 1.147131 6 Li pz - 125 1.100198 7 Li py 33 0.910585 2 H s - 121 -0.901937 7 Li py 52 0.840926 4 H s - 67 -0.836425 5 Li py 69 -0.787126 5 Li s - 129 -0.751882 7 Li py 26 0.713771 1 Li dxz + 33 2.972649 2 H s 53 2.696177 4 H s + 26 2.547809 1 Li dxz 95 2.188088 6 Li px + 97 2.017821 6 Li pz 7 1.900628 1 Li px + 112 -1.901242 6 Li dxx 9 1.852482 1 Li pz + 117 -1.836525 6 Li dzz 114 -1.746473 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.161662D-01 - MO Center= 9.2D-02, -1.3D+00, 2.6D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.105663D-01 + MO Center= -6.3D-01, -1.5D+00, -8.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.491227 6 Li s 26 -2.597842 1 Li dxz - 53 -2.111301 4 H s 97 -1.970212 6 Li pz - 7 -1.945635 1 Li px 33 -1.878715 2 H s - 95 -1.847743 6 Li px 117 1.846252 6 Li dzz - 112 1.820586 6 Li dxx 9 -1.773994 1 Li pz + 67 1.168892 5 Li py 125 -1.113014 7 Li py + 63 -0.913927 5 Li py 121 0.870614 7 Li py + 71 -0.695285 5 Li py 129 0.658759 7 Li py + 25 -0.488130 1 Li dxy 28 0.469481 1 Li dyz + 53 -0.269592 4 H s 75 0.266251 5 Li py - Vector 91 Occ=0.000000D+00 E= 4.277634D-01 - MO Center= -4.7D-01, -1.4D+00, -2.7D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.308154D-01 + MO Center= -2.1D-01, -1.4D+00, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.282610 2 H s 53 -3.675200 4 H s - 95 2.894374 6 Li px 32 2.738323 2 H s - 131 2.583836 7 Li s 73 -2.454830 5 Li s - 52 -2.432007 4 H s 97 -2.420161 6 Li pz - 126 1.629551 7 Li pz 127 -1.533236 7 Li s + 33 5.960613 2 H s 53 -5.429938 4 H s + 73 -3.317672 5 Li s 32 3.246423 2 H s + 97 -3.217150 6 Li pz 131 3.176786 7 Li s + 95 3.039092 6 Li px 52 -2.969932 4 H s + 69 2.781528 5 Li s 127 -2.755934 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.465688D-01 - MO Center= -9.9D-01, -1.5D+00, -9.9D-01, r^2= 8.3D+00 + Vector 92 Occ=0.000000D+00 E= 4.525127D-01 + MO Center= -8.6D-01, -9.0D-01, -9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.177297 4 H s 33 2.813182 2 H s - 26 -1.925618 1 Li dxz 98 -1.806173 6 Li s - 8 1.494822 1 Li py 68 -1.433636 5 Li pz - 102 1.385080 6 Li s 124 -1.360232 7 Li px - 88 -1.241025 5 Li dzz 52 1.225578 4 H s + 53 3.530918 4 H s 33 3.387254 2 H s + 26 -2.255391 1 Li dxz 98 -1.967666 6 Li s + 102 1.874186 6 Li s 68 -1.752745 5 Li pz + 124 -1.617882 7 Li px 88 -1.599249 5 Li dzz + 141 -1.481994 7 Li dxx 83 -1.434901 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.571359D-01 - MO Center= -6.9D-01, -1.4D+00, -6.8D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.569076D-01 + MO Center= -6.7D-01, -1.6D+00, -8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.423228 4 H s 33 5.820987 2 H s - 98 -3.979148 6 Li s 26 -3.372152 1 Li dxz - 68 -3.269225 5 Li pz 124 -3.133436 7 Li px - 52 2.985053 4 H s 88 -2.909490 5 Li dzz - 141 -2.815260 7 Li dxx 32 2.496599 2 H s + 53 6.028125 4 H s 33 5.912043 2 H s + 98 -3.922382 6 Li s 26 -3.377894 1 Li dxz + 68 -2.911488 5 Li pz 124 -2.730133 7 Li px + 88 -2.621119 5 Li dzz 141 -2.459136 7 Li dxx + 83 -2.295789 5 Li dxx 146 -2.158796 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.588410D-01 - MO Center= 7.6D-01, 4.0D+00, 8.0D-01, r^2= 3.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.633346D-01 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.119534 7 Li s 73 1.937876 5 Li s - 53 1.024746 4 H s 33 0.858496 2 H s - 15 -0.651292 1 Li px 17 0.605877 1 Li pz - 98 -0.589423 6 Li s 141 -0.507354 7 Li dxx - 32 0.497463 2 H s 26 -0.493526 1 Li dxz + 52 -1.570521 4 H s 9 -1.507043 1 Li pz + 7 1.449626 1 Li px 32 1.424164 2 H s + 13 1.038857 1 Li pz 11 -1.016963 1 Li px + 69 0.776723 5 Li s 127 -0.721870 7 Li s + 53 -0.540286 4 H s 126 -0.471325 7 Li pz - Vector 95 Occ=0.000000D+00 E= 4.783085D-01 - MO Center= -8.1D-01, -1.6D+00, -9.7D-01, r^2= 8.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.725929D-01 + MO Center= -7.5D-01, -7.3D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.992965 2 H s 52 -4.901934 4 H s - 131 4.844297 7 Li s 73 -4.803079 5 Li s - 7 4.229916 1 Li px 9 -3.667133 1 Li pz - 127 -3.367178 7 Li s 69 3.189277 5 Li s - 33 3.160607 2 H s 53 -2.859808 4 H s + 73 6.998621 5 Li s 131 -6.914787 7 Li s + 52 4.868707 4 H s 32 -4.775742 2 H s + 69 -4.292747 5 Li s 127 4.218785 7 Li s + 33 -4.135663 2 H s 53 4.064224 4 H s + 9 3.880742 1 Li pz 17 3.622373 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.924398D-01 - MO Center= -6.4D-01, -1.2D+00, -4.9D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.929881D-01 + MO Center= -4.1D-01, -6.3D-01, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.863106 1 Li dzz 24 3.661801 1 Li dxx - 9 3.474502 1 Li pz 32 -3.262202 2 H s - 102 3.006142 6 Li s 7 2.686102 1 Li px - 97 2.594280 6 Li pz 6 -2.215916 1 Li s - 52 -2.150711 4 H s 114 -2.098808 6 Li dxz + 24 3.790378 1 Li dxx 29 3.775898 1 Li dzz + 7 3.238380 1 Li px 9 3.049299 1 Li pz + 95 2.725022 6 Li px 102 2.673403 6 Li s + 97 2.472172 6 Li pz 52 -2.263043 4 H s + 114 -2.181190 6 Li dxz 6 -2.100277 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.048199D-01 - MO Center= 7.2D-01, 3.4D+00, 7.4D-01, r^2= 8.8D+00 + Vector 97 Occ=0.000000D+00 E= 4.979065D-01 + MO Center= 5.3D-01, 2.5D+00, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.061703 6 Li s 53 -5.775827 4 H s - 33 -5.332126 2 H s 102 -2.467957 6 Li s - 52 -1.969794 4 H s 32 -1.801351 2 H s - 99 -1.579350 6 Li px 101 -1.550167 6 Li pz - 94 1.494705 6 Li s 68 1.487104 5 Li pz + 98 5.192698 6 Li s 53 -4.708120 4 H s + 33 -4.663696 2 H s 94 2.272341 6 Li s + 68 1.712414 5 Li pz 124 1.674689 7 Li px + 88 1.614877 5 Li dzz 141 1.605917 7 Li dxx + 99 -1.500410 6 Li px 101 -1.487510 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.313460D-01 + MO Center= 7.6D-01, 4.1D+00, 7.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.522943 3 H s 149 -3.507383 8 H s + 102 -3.393241 6 Li s 14 2.929537 1 Li s + 33 2.899721 2 H s 53 2.901086 4 H s + 150 2.829195 8 H s 98 -2.763987 6 Li s + 43 -2.742127 3 H s 32 1.634460 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.331919D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.916129 5 Li s 131 -2.856923 7 Li s + 65 2.408577 5 Li s 123 -2.389903 7 Li s + 9 -2.315147 1 Li pz 124 2.291920 7 Li px + 141 2.276471 7 Li dxx 88 -2.239936 5 Li dzz + 7 2.211430 1 Li px 68 -2.219595 5 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.394590D-01 + MO Center= 1.5D-01, -6.8D-01, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.120470 4 H s 33 7.828860 2 H s + 52 5.459907 4 H s 98 -5.228381 6 Li s + 32 5.160436 2 H s 102 4.433261 6 Li s + 117 -3.238744 6 Li dzz 112 -3.180373 6 Li dxx + 97 3.022910 6 Li pz 95 2.882145 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.143892D-01 + MO Center= 1.4D-01, -1.5D+00, -1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.619829 4 H s 32 8.396680 2 H s + 97 -3.375113 6 Li pz 95 3.207107 6 Li px + 68 2.790301 5 Li pz 123 -2.645560 7 Li s + 65 2.625508 5 Li s 124 -2.526526 7 Li px + 33 2.429462 2 H s 53 -2.188788 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.322017D-01 + MO Center= -7.9D-02, -1.5D+00, 6.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.999925 2 H s 52 7.391871 4 H s + 94 -5.432959 6 Li s 6 -3.505306 1 Li s + 124 -3.316866 7 Li px 68 -3.260099 5 Li pz + 95 2.890575 6 Li px 97 2.744775 6 Li pz + 33 2.618648 2 H s 53 2.360765 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.656738D-01 + MO Center= -4.4D-02, -1.3D+00, -2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.271058 4 H s 32 1.260072 2 H s + 38 0.829430 2 H py 58 -0.808608 4 H py + 97 -0.525897 6 Li pz 95 0.501537 6 Li px + 33 0.481330 2 H s 53 -0.481818 4 H s + 123 -0.450382 7 Li s 65 0.442663 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.005887D-01 + MO Center= 1.1D-03, -1.4D+00, -8.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.847027 4 H py 38 0.827643 2 H py + 52 0.550280 4 H s 94 -0.468649 6 Li s + 32 0.464743 2 H s 102 0.464479 6 Li s + 87 -0.454996 5 Li dyz 14 -0.436372 1 Li s + 142 -0.429994 7 Li dxy 98 0.344244 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.639822D-01 + MO Center= -3.9D-01, -1.5D+00, -4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.290070 2 H s 52 -2.839325 4 H s + 7 1.717907 1 Li px 9 -1.694673 1 Li pz + 24 1.452944 1 Li dxx 29 -1.277881 1 Li dzz + 95 1.067692 6 Li px 33 0.938602 2 H s + 57 0.880790 4 H px 39 -0.845292 2 H pz + + Vector 106 Occ=0.000000D+00 E= 7.984293D-01 + MO Center= 2.0D-01, -1.4D+00, 1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.174189 2 H s 33 1.175741 2 H s + 95 1.089966 6 Li px 117 1.071186 6 Li dzz + 53 -1.048297 4 H s 112 -1.031004 6 Li dxx + 97 -1.001165 6 Li pz 52 -0.901053 4 H s + 59 -0.824105 4 H pz 37 0.810554 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.244311D-01 + MO Center= 1.4D-01, 6.2D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.200805 1 Li s 52 -1.927983 4 H s + 32 -1.869466 2 H s 14 -1.189852 1 Li s + 33 1.098954 2 H s 53 1.024246 4 H s + 7 0.986563 1 Li px 9 0.982849 1 Li pz + 98 -0.913192 6 Li s 27 -0.826061 1 Li dyy + + Vector 108 Occ=0.000000D+00 E= 8.308265D-01 + MO Center= 4.7D-01, 2.6D+00, 4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.778132 6 Li s 98 -1.931675 6 Li s + 33 1.772618 2 H s 53 1.717798 4 H s + 6 1.551807 1 Li s 52 -1.312134 4 H s + 32 -1.273980 2 H s 14 -0.920984 1 Li s + 131 -0.890861 7 Li s 7 0.796642 1 Li px + + Vector 109 Occ=0.000000D+00 E= 8.518381D-01 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.841396 3 H px 49 -0.843456 3 H pz + 154 -0.841775 8 H px 156 0.843705 8 H pz + 33 0.233145 2 H s 32 0.217474 2 H s + 52 -0.204279 4 H s 53 -0.203673 4 H s + 73 -0.179032 5 Li s 131 0.170368 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.525403D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.176202 3 H py 155 -1.174316 8 H py + 102 -0.618201 6 Li s 131 0.352269 7 Li s + 32 0.343373 2 H s 73 0.333332 5 Li s + 52 0.319404 4 H s 94 -0.304790 6 Li s + 6 -0.214645 1 Li s 10 0.163000 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.805690D-01 + MO Center= -1.8D-01, -1.4D+00, -1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.369755 7 Li s 65 1.358096 5 Li s + 33 -1.171826 2 H s 94 -1.135443 6 Li s + 53 -1.120398 4 H s 127 1.010987 7 Li s + 115 0.938918 6 Li dyy 69 0.905921 5 Li s + 6 -0.882674 1 Li s 37 0.673996 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.113728D+00 + MO Center= -3.3D-01, -1.4D+00, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.789549 5 Li dxy 136 -0.762638 7 Li dxy + 139 -0.761186 7 Li dyz 81 0.752119 5 Li dyz + 110 -0.657747 6 Li dyz 107 0.639202 6 Li dxy + 84 -0.342518 5 Li dxy 145 0.332267 7 Li dyz + 137 0.325438 7 Li dxz 79 -0.272085 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.117461D+00 + MO Center= 3.6D-03, -1.4D+00, 8.7D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.860922 6 Li dxy 110 0.864345 6 Li dyz + 78 -0.689307 5 Li dxy 139 -0.664639 7 Li dyz + 81 -0.622596 5 Li dyz 136 -0.622742 7 Li dxy + 14 0.496175 1 Li s 102 -0.451456 6 Li s + 116 -0.433170 6 Li dyz 113 -0.423750 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.122414D+00 + MO Center= -1.5D+00, -1.5D+00, 3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.566167 2 H s 94 -1.561385 6 Li s + 98 -1.524767 6 Li s 102 1.442464 6 Li s + 137 -0.976318 7 Li dxz 32 0.940280 2 H s + 95 0.890493 6 Li px 6 0.748174 1 Li s + 10 0.710635 1 Li s 14 -0.672036 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.125856D+00 + MO Center= 3.1D-01, -1.5D+00, -1.6D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.411747 4 H s 33 -2.133697 2 H s + 131 -1.515629 7 Li s 73 1.351765 5 Li s + 52 1.093531 4 H s 79 -0.996404 5 Li dxz + 97 0.914277 6 Li pz 32 -0.892508 2 H s + 68 -0.753394 5 Li pz 85 0.705271 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134419D+00 + MO Center= 1.7D-01, -1.4D+00, -1.5D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.072382 5 Li dxy 110 0.962906 6 Li dyz + 139 0.946729 7 Li dyz 107 0.870720 6 Li dxy + 102 0.800393 6 Li s 116 -0.589988 6 Li dyz + 113 -0.551857 6 Li dxy 84 -0.528741 5 Li dxy + 145 -0.462327 7 Li dyz 94 -0.333761 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140814D+00 + MO Center= -2.3D-02, -1.4D+00, -7.1D-03, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.274815 6 Li s 33 -1.079697 2 H s + 107 -0.929325 6 Li dxy 139 -0.933235 7 Li dyz + 78 0.842607 5 Li dxy 110 0.695560 6 Li dyz + 65 0.499712 5 Li s 98 0.489790 6 Li s + 115 -0.481054 6 Li dyy 145 0.462537 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.141516D+00 + MO Center= -3.8D-02, -1.4D+00, 8.3D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.181067 6 Li s 53 -2.004297 4 H s + 33 -1.296126 2 H s 14 -1.238373 1 Li s + 98 1.232395 6 Li s 115 -1.234981 6 Li dyy + 6 1.113964 1 Li s 65 1.069376 5 Li s + 123 1.041537 7 Li s 131 0.964595 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.148740D+00 + MO Center= -2.2D-01, -1.4D+00, -9.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.387683 1 Li s 14 -3.955064 1 Li s + 94 -2.658300 6 Li s 123 -1.998501 7 Li s + 102 1.825554 6 Li s 27 -1.700817 1 Li dyy + 98 -1.666643 6 Li s 10 1.654337 1 Li s + 65 -1.636767 5 Li s 73 1.238187 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.153807D+00 + MO Center= -2.3D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.892918 4 H s 65 -2.643361 5 Li s + 33 -2.566565 2 H s 123 2.313420 7 Li s + 52 1.644515 4 H s 32 -1.508076 2 H s + 69 -1.394221 5 Li s 131 1.198186 7 Li s + 127 1.184640 7 Li s 73 -1.003492 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.168082D+00 + MO Center= -6.1D-01, -1.5D+00, -4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.194906 7 Li dxy 81 1.181879 5 Li dyz + 102 0.616720 6 Li s 142 -0.604398 7 Li dxy + 87 -0.596237 5 Li dyz 139 -0.589915 7 Li dyz + 78 -0.518635 5 Li dxy 110 0.455262 6 Li dyz + 107 0.442923 6 Li dxy 98 0.403721 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.173713D+00 + MO Center= 5.0D-01, -1.3D+00, 5.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.172324 1 Li s 94 -2.409148 6 Li s + 108 1.716439 6 Li dxz 114 -1.476856 6 Li dxz + 123 1.476421 7 Li s 65 1.370654 5 Li s + 14 -1.196892 1 Li s 102 0.980485 6 Li s + 27 -0.783836 1 Li dyy 24 -0.775507 1 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.180362D+00 + MO Center= -1.4D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.085700 5 Li dyz 136 -1.057638 7 Li dxy + 110 0.824562 6 Li dyz 107 -0.794378 6 Li dxy + 87 -0.594345 5 Li dyz 142 0.586292 7 Li dxy + 116 -0.501088 6 Li dyz 113 0.484761 6 Li dxy + 139 0.375679 7 Li dyz 78 -0.345228 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.193922D+00 + MO Center= -7.8D-01, -1.5D+00, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.362467 5 Li s 123 -2.245391 7 Li s + 69 1.889449 5 Li s 127 -1.843893 7 Li s + 73 -1.523292 5 Li s 131 1.432497 7 Li s + 13 1.230323 1 Li pz 11 -1.207960 1 Li px + 85 -0.980151 5 Li dxz 86 -0.946801 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.199916D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.316020 1 Li dyz 19 1.280912 1 Li dxy + 28 -0.754704 1 Li dyz 25 -0.733049 1 Li dxy + 6 0.629359 1 Li s 20 -0.430727 1 Li dxz + 94 -0.427643 6 Li s 27 -0.400118 1 Li dyy + 26 0.373930 1 Li dxz 33 -0.361092 2 H s + + Vector 126 Occ=0.000000D+00 E= 1.207369D+00 + MO Center= -8.9D-01, -1.5D+00, -9.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.866358 6 Li s 6 -3.274100 1 Li s + 10 -1.753799 1 Li s 117 -1.733035 6 Li dzz + 112 -1.720961 6 Li dxx 115 -1.612291 6 Li dyy + 65 -1.510285 5 Li s 27 1.502047 1 Li dyy + 26 -1.467492 1 Li dxz 123 -1.354598 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.246010D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.415040 1 Li dxy 22 -1.381740 1 Li dyz + 25 -0.952904 1 Li dxy 28 0.934615 1 Li dyz + 145 0.382385 7 Li dyz 84 -0.373706 5 Li dxy + 87 0.236947 5 Li dyz 142 -0.231057 7 Li dxy + 139 -0.219621 7 Li dyz 78 0.205733 5 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.276321D+00 + MO Center= -8.8D-01, -1.5D+00, -8.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.157171 5 Li s 131 -2.024906 7 Li s + 17 1.283835 1 Li pz 15 -1.267189 1 Li px + 33 1.090411 2 H s 123 -1.055836 7 Li s + 23 0.908835 1 Li dzz 52 0.904970 4 H s + 53 -0.867037 4 H s 18 -0.844665 1 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.326494D+00 + MO Center= -7.2D-01, -1.4D+00, -7.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.880117 5 Li s 123 4.813679 7 Li s + 14 3.963249 1 Li s 6 -3.699442 1 Li s + 94 -2.297126 6 Li s 27 1.753376 1 Li dyy + 131 -1.741253 7 Li s 73 -1.727033 5 Li s + 33 -1.503046 2 H s 26 1.392080 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.342582D+00 + MO Center= 7.9D-01, 4.5D+00, 8.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.272348 3 H s 148 -6.271398 8 H s + 47 2.764130 3 H px 49 2.759428 3 H pz + 154 2.764567 8 H px 156 2.759869 8 H pz + 14 1.406441 1 Li s 149 -1.060880 8 H s + 42 1.054455 3 H s 65 1.020373 5 Li s + + Vector 131 Occ=0.000000D+00 E= 1.393880D+00 + MO Center= -3.6D-01, -1.5D+00, -6.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.695660 5 Li s 123 4.000135 7 Li s + 94 -2.356189 6 Li s 6 1.990287 1 Li s + 83 -1.963234 5 Li dxx 98 -1.888225 6 Li s + 86 -1.815473 5 Li dyy 88 -1.741554 5 Li dzz + 146 -1.697830 7 Li dzz 26 -1.662039 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.430245D+00 + MO Center= -2.4D-01, -1.4D+00, 1.1D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 8.704263 7 Li s 65 -7.689409 5 Li s + 146 -3.181724 7 Li dzz 141 -3.099351 7 Li dxx + 144 -2.996502 7 Li dyy 83 2.801158 5 Li dxx + 88 2.756037 5 Li dzz 86 2.630951 5 Li dyy + 135 -1.936951 7 Li dxx 82 1.719543 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.503650D+00 + MO Center= -5.2D-01, -1.5D+00, -6.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.109816 5 Li s 123 12.683919 7 Li s + 6 6.428322 1 Li s 94 5.281368 6 Li s + 88 -5.212111 5 Li dzz 141 -5.015537 7 Li dxx + 83 -4.498940 5 Li dxx 33 4.428622 2 H s + 86 -4.432531 5 Li dyy 53 4.395340 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.526896D+00 + MO Center= -8.1D-01, -1.5D+00, -2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.395734 7 Li s 65 -12.650922 5 Li s + 141 -5.120558 7 Li dxx 146 -4.834627 7 Li dzz + 88 4.599727 5 Li dzz 144 -4.543340 7 Li dyy + 83 4.248192 5 Li dxx 86 4.060433 5 Li dyy + 94 -2.868736 6 Li s 138 -2.685906 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529581D+00 + MO Center= 8.0D-01, -1.3D+00, 2.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.711662 6 Li s 65 -7.400944 5 Li s + 112 -7.113412 6 Li dxx 117 -7.106802 6 Li dzz + 115 -6.437529 6 Li dyy 6 6.349603 1 Li s + 109 -3.713811 6 Li dyy 90 -3.499101 6 Li s + 106 -3.203202 6 Li dxx 123 -3.206992 7 Li s + + Vector 136 Occ=0.000000D+00 E= 1.626271D+00 + MO Center= -8.3D-01, -1.5D+00, -8.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.723457 1 Li s 24 -7.785693 1 Li dxx + 29 -7.809411 1 Li dzz 94 -7.468977 6 Li s + 27 -6.563914 1 Li dyy 21 -4.008150 1 Li dyy + 2 -3.699917 1 Li s 117 3.351404 6 Li dzz + 112 3.332498 6 Li dxx 18 -3.304639 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.254388D+00 + MO Center= 8.4D-01, 4.7D+00, 8.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.824696 6 Li s 148 -1.434768 8 H s + 41 -1.426482 3 H s 131 -1.328182 7 Li s + 73 -1.234007 5 Li s 40 1.122897 3 H s + 147 1.126665 8 H s 33 1.115770 2 H s + 53 1.078596 4 H s 42 1.038256 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.369071D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.694137 3 H s 148 -3.687370 8 H s + 102 1.973668 6 Li s 42 -1.948858 3 H s + 149 1.949944 8 H s 14 -1.511469 1 Li s + 150 -1.344250 8 H s 43 1.311319 3 H s + 40 -1.103101 3 H s 147 1.099170 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.423409D+00 + MO Center= 2.7D-01, -1.4D+00, -3.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.218360 4 H s 32 4.182358 2 H s + 51 -2.431098 4 H s 31 -1.929074 2 H s + 68 -1.686109 5 Li pz 97 1.401142 6 Li pz + 117 -1.373188 6 Li dzz 124 -1.343574 7 Li px + 50 1.317108 4 H s 88 -1.269266 5 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.438126D+00 + MO Center= -2.6D-01, -1.4D+00, 2.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.274533 2 H s 52 -4.053696 4 H s + 31 -2.392571 2 H s 51 1.857891 4 H s + 95 1.666453 6 Li px 124 -1.474743 7 Li px + 97 -1.344766 6 Li pz 30 1.311248 2 H s + 33 1.247220 2 H s 68 1.115649 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.227939D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.899244 6 Li s 41 -0.554466 3 H s + 148 -0.542844 8 H s 44 -0.518117 3 H px + 46 -0.517272 3 H pz 151 0.519679 8 H px + 153 0.518798 8 H pz 98 -0.414900 6 Li s + 131 -0.404501 7 Li s 154 -0.386527 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.547382D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.724039 7 Li s 73 0.715737 5 Li s + 44 0.592265 3 H px 46 -0.593899 3 H pz + 151 0.588173 8 H px 153 -0.589766 8 H pz + 47 -0.284504 3 H px 49 0.285316 3 H pz + 154 -0.281300 8 H px 156 0.282071 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.566056D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.277050 6 Li s 33 -1.070459 2 H s + 53 -1.040327 4 H s 152 -0.832465 8 H py + 45 -0.827956 3 H py 48 0.406541 3 H py + 155 0.406566 8 H py 99 -0.317607 6 Li px + 101 -0.316157 6 Li pz 14 0.303221 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.697871D+00 + MO Center= -1.8D-02, -1.4D+00, -1.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882105 2 H py 55 -0.870337 4 H py + 38 -0.552650 2 H py 58 0.543330 4 H py + 52 0.153576 4 H s 53 0.148927 4 H s + 32 -0.147516 2 H s 33 -0.143954 2 H s + 113 -0.123449 6 Li dxy 116 0.121489 6 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.722646D+00 + MO Center= 1.1D-02, -1.4D+00, -4.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.885209 4 H py 35 0.874121 2 H py + 58 -0.568785 4 H py 38 -0.563639 2 H py + 87 0.137264 5 Li dyz 96 0.133276 6 Li py + 142 0.132272 7 Li dxy 52 -0.107019 4 H s + 102 -0.103507 6 Li s 116 -0.097926 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.828166D+00 + MO Center= 2.3D-01, -1.4D+00, -3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.424945 1 Li s 54 -0.935017 4 H px + 57 0.701584 4 H px 36 -0.695071 2 H pz + 7 0.676622 1 Li px 10 -0.603429 1 Li s + 52 -0.599675 4 H s 39 0.522377 2 H pz + 9 0.494436 1 Li pz 102 0.469004 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.842538D+00 + MO Center= 8.0D-01, 4.5D+00, 8.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.635034 8 H pz 46 -0.631211 3 H pz + 151 -0.627995 8 H px 44 0.624547 3 H px + 49 0.458169 3 H pz 156 -0.459937 8 H pz + 47 -0.453375 3 H px 154 0.454826 8 H px + 36 0.186262 2 H pz 54 -0.144412 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.843243D+00 + MO Center= 8.1D-01, 4.5D+00, 8.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.882664 3 H py 152 -0.876991 8 H py + 48 -0.641086 3 H py 155 0.636370 8 H py + 73 -0.312552 5 Li s 102 0.221410 6 Li s + 52 -0.209017 4 H s 54 -0.193101 4 H px + 36 0.146019 2 H pz 57 0.146456 4 H px + + Vector 149 Occ=0.000000D+00 E= 3.843801D+00 + MO Center= -2.3D-01, -1.0D+00, 2.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.990242 7 Li s 36 0.970914 2 H pz + 73 -0.917344 5 Li s 32 0.762318 2 H s + 54 -0.750718 4 H px 39 -0.741969 2 H pz + 9 -0.681357 1 Li pz 52 -0.632747 4 H s + 57 0.571555 4 H px 17 -0.558359 1 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.975975D+00 + MO Center= 3.1D-01, -1.4D+00, -4.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.352161 5 Li s 56 -1.031540 4 H pz + 123 -0.940809 7 Li s 59 0.907435 4 H pz + 34 0.765766 2 H px 37 -0.677170 2 H px + 94 -0.465830 6 Li s 131 0.444730 7 Li s + 73 -0.429168 5 Li s 86 -0.405049 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.987130D+00 + MO Center= -3.1D-01, -1.4D+00, 3.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.668821 6 Li s 123 -1.483632 7 Li s + 65 -1.077893 5 Li s 34 0.939824 2 H px + 37 -0.840785 2 H px 115 -0.738428 6 Li dyy + 56 0.646072 4 H pz 6 0.634818 1 Li s + 59 -0.578166 4 H pz 117 -0.577146 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.317770D+00 + MO Center= -2.1D-01, -1.4D+00, -1.1D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.248281 6 Li s 123 2.935797 7 Li s + 65 2.846643 5 Li s 6 -1.455661 1 Li s + 89 -0.974874 6 Li s 33 -0.941864 2 H s + 53 -0.914607 4 H s 118 -0.854695 7 Li s + 60 -0.824837 5 Li s 90 0.769342 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.336078D+00 + MO Center= -7.0D-01, -1.5D+00, -7.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.369738 5 Li s 123 -3.334169 7 Li s + 60 -1.139074 5 Li s 118 1.129626 7 Li s + 61 0.897541 5 Li s 119 -0.890995 7 Li s + 73 0.874388 5 Li s 83 -0.861412 5 Li dxx + 131 -0.864610 7 Li s 86 -0.856806 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.365124D+00 + MO Center= -7.2D-01, -1.5D+00, -8.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.191855 1 Li s 65 1.682098 5 Li s + 123 1.574128 7 Li s 1 -1.201637 1 Li s + 102 -1.057266 6 Li s 2 0.991646 1 Li s + 98 0.829550 6 Li s 27 -0.797955 1 Li dyy + 24 -0.761553 1 Li dxx 29 -0.760327 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.424846D+00 + MO Center= 1.2D-02, -1.4D+00, 4.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.839173 1 Li s 94 2.578391 6 Li s + 89 -1.141212 6 Li s 90 1.014748 6 Li s + 1 -0.931715 1 Li s 27 -0.742598 1 Li dyy + 2 0.723359 1 Li s 24 -0.724166 1 Li dxx + 29 -0.719656 1 Li dzz 123 -0.696497 7 Li s + + Vector 156 Occ=0.000000D+00 E= 6.026244D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.593549 3 H s 148 -1.595228 8 H s + 47 0.922125 3 H px 49 0.920556 3 H pz + 154 0.921461 8 H px 156 0.919881 8 H pz + 44 -0.813190 3 H px 46 -0.811806 3 H pz + 151 -0.812404 8 H px 153 -0.811008 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782342D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782448D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586945 5 Li s 61 0.437090 5 Li s + 118 0.586954 7 Li s 119 0.436988 7 Li s + 123 0.071909 7 Li s 131 -0.051629 7 Li s + 33 0.050218 2 H s 141 -0.038855 7 Li dxx + 146 -0.034219 7 Li dzz 144 -0.032237 7 Li dyy + 98 -0.027729 6 Li s 32 0.025247 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781072D+00 - MO Center= -3.1D+00, -1.3D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781494D+00 + MO Center= 1.6D+00, -1.5D+00, -3.2D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586939 7 Li s 119 0.437092 7 Li s + 60 0.586957 5 Li s 61 0.436948 5 Li s + 65 0.072065 5 Li s 73 -0.049907 5 Li s + 53 0.048308 4 H s 88 -0.039308 5 Li dzz + 83 -0.034211 5 Li dxx 86 -0.032203 5 Li dyy + 98 -0.027469 6 Li s 52 0.025437 4 H s - Vector 3 Occ=1.000000D+00 E=-1.770171D+00 - MO Center= 9.6D-01, -9.5D-01, 9.4D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.773177D+00 + MO Center= 9.9D-01, -1.2D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587323 6 Li s 90 0.434667 6 Li s + 89 0.587384 6 Li s 90 0.434381 6 Li s + 94 0.077805 6 Li s 33 0.045716 2 H s + 112 -0.045193 6 Li dxx 117 -0.045110 6 Li dzz + 53 0.044016 4 H s 115 -0.037712 6 Li dyy + 102 -0.032627 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.753108D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751149D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587355 1 Li s 2 0.433096 1 Li s + 1 0.587423 1 Li s 2 0.433051 1 Li s + 6 0.100253 1 Li s 29 -0.048650 1 Li dzz + 24 -0.048239 1 Li dxx 14 -0.040957 1 Li s + 27 -0.040667 1 Li dyy 98 -0.025376 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.438439D-01 - MO Center= 8.3D-01, 4.3D+00, 8.4D-01, r^2= 9.3D-01 + Vector 5 Occ=1.000000D+00 E=-3.352132D-01 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246491 3 H s 148 0.246854 8 H s - 102 0.200197 6 Li s 42 0.195215 3 H s - 40 0.182622 3 H s 147 0.182179 8 H s - 149 0.181958 8 H s + 41 0.247414 3 H s 148 0.247747 8 H s + 42 0.192256 3 H s 149 0.183258 8 H s + 40 0.181710 3 H s 147 0.181387 8 H s + 102 0.145467 6 Li s 73 -0.062754 5 Li s + 131 -0.061458 7 Li s 98 0.057144 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.888989D-01 - MO Center= 9.9D-03, -1.3D+00, -7.4D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.878427D-01 + MO Center= -1.2D-01, -1.4D+00, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.340855 4 H s 32 0.326314 2 H s - 51 0.168968 4 H s 6 0.167975 1 Li s - 31 0.163437 2 H s 94 0.157752 6 Li s + 32 0.358762 2 H s 52 0.324243 4 H s + 31 0.172486 2 H s 6 0.161348 1 Li s + 94 0.158947 6 Li s 51 0.158142 4 H s + 30 0.119936 2 H s 50 0.110237 4 H s + 123 0.090123 7 Li s 65 0.085328 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.618611D-01 - MO Center= -5.0D-02, -1.3D+00, -5.8D-04, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.605836D-01 + MO Center= 4.8D-02, -1.4D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.364228 2 H s 52 -0.354829 4 H s - 31 0.188655 2 H s 51 -0.183523 4 H s + 52 -0.373053 4 H s 32 0.351830 2 H s + 51 -0.191780 4 H s 31 0.179346 2 H s + 65 -0.139121 5 Li s 50 -0.128174 4 H s + 123 0.127616 7 Li s 30 0.119544 2 H s + 61 0.058555 5 Li s 119 -0.054450 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.584309D-01 - MO Center= 2.0D-01, -1.2D+00, -2.3D+00, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E=-1.574561D-01 + MO Center= -1.6D+00, -1.5D+00, -3.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.543544 5 Li s 65 0.501411 5 Li s - 127 0.357726 7 Li s 123 0.319799 7 Li s - 102 -0.280958 6 Li s 73 0.271243 5 Li s - 53 -0.260412 4 H s 68 -0.223821 5 Li pz - 33 -0.153736 2 H s + 127 0.495533 7 Li s 123 0.455475 7 Li s + 69 0.409648 5 Li s 65 0.370183 5 Li s + 102 -0.286798 6 Li s 131 0.254447 7 Li s + 33 -0.228842 2 H s 124 -0.203856 7 Li px + 53 -0.177577 4 H s 68 -0.163892 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.551500D-01 - MO Center= -2.1D+00, -1.2D+00, 2.7D-01, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-1.544096D-01 + MO Center= -3.3D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.540368 7 Li s 127 0.503309 7 Li s - 123 0.495818 7 Li s 73 -0.449457 5 Li s - 65 -0.321656 5 Li s 69 -0.312232 5 Li s - 33 -0.274508 2 H s 124 -0.243533 7 Li px - 15 0.214164 1 Li px 17 -0.202903 1 Li pz + 73 0.561184 5 Li s 131 -0.533908 7 Li s + 65 0.451314 5 Li s 69 0.436494 5 Li s + 123 -0.369437 7 Li s 127 -0.353887 7 Li s + 17 0.247842 1 Li pz 53 -0.236978 4 H s + 15 -0.232778 1 Li px 68 -0.230390 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.440186D-01 - MO Center= 1.6D+00, -7.7D-01, 1.6D+00, r^2= 9.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.460656D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.665983 6 Li s 14 -0.520730 1 Li s - 102 0.401561 6 Li s 94 0.302633 6 Li s - 10 -0.205553 1 Li s 6 -0.191355 1 Li s - 99 0.166547 6 Li px 101 0.153454 6 Li pz + 98 0.754331 6 Li s 14 -0.522880 1 Li s + 102 0.388887 6 Li s 94 0.283173 6 Li s + 10 -0.227231 1 Li s 6 -0.171385 1 Li s + 97 0.148294 6 Li pz 95 0.141808 6 Li px + 101 0.132541 6 Li pz 114 0.132239 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.257646D-01 - MO Center= -4.0D-01, -2.4D+00, -5.2D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.244924D-01 + MO Center= -2.0D-01, -1.7D+00, -9.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.720600 1 Li s 10 0.527014 1 Li s - 102 -0.330609 6 Li s 98 0.311083 6 Li s - 33 -0.266567 2 H s 53 -0.266488 4 H s - 100 -0.214492 6 Li py 71 -0.180951 5 Li py - 131 -0.169542 7 Li s 129 -0.165648 7 Li py + 100 0.341485 6 Li py 102 0.335999 6 Li s + 14 -0.283616 1 Li s 98 -0.269233 6 Li s + 129 0.204679 7 Li py 71 0.191913 5 Li py + 53 0.166470 4 H s 33 0.155837 2 H s + 12 0.134215 1 Li py 125 0.117798 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.214439D-01 - MO Center= -8.0D-01, -8.0D-01, -9.0D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.228172D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.790445 1 Li s 10 0.717420 1 Li s - 131 -0.420498 7 Li s 73 -0.378045 5 Li s - 100 0.234563 6 Li py 70 -0.185638 5 Li px - 130 -0.171433 7 Li pz 53 -0.163853 4 H s - 33 -0.156439 2 H s 6 0.150432 1 Li s + 14 1.103747 1 Li s 10 0.917570 1 Li s + 73 -0.461484 5 Li s 131 -0.385801 7 Li s + 53 -0.286939 4 H s 33 -0.272440 2 H s + 6 0.204054 1 Li s 70 -0.175161 5 Li px + 130 -0.173188 7 Li pz 102 -0.149310 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.082176D-01 - MO Center= 4.1D-02, -9.5D-01, -4.6D-03, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.077150D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.652400 4 H s 33 0.617604 2 H s - 101 -0.428057 6 Li pz 99 0.419110 6 Li px - 70 0.274762 5 Li px 130 -0.266864 7 Li pz - 71 0.195914 5 Li py 129 -0.185978 7 Li py - 72 0.151133 5 Li pz + 53 -0.587282 4 H s 33 0.584351 2 H s + 99 0.449359 6 Li px 101 -0.444749 6 Li pz + 70 0.314978 5 Li px 130 -0.309523 7 Li pz + 131 0.159916 7 Li s 105 -0.158518 6 Li pz + 73 -0.154259 5 Li s 128 -0.153761 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.033399D-01 - MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.031187D-01 + MO Center= -6.9D-01, -1.5D+00, -7.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.456238 5 Li py 129 -0.446974 7 Li py - 73 -0.303788 5 Li s 131 0.295873 7 Li s - 70 -0.203479 5 Li px 130 0.200475 7 Li pz - 67 0.173502 5 Li py 125 -0.171953 7 Li py - 17 -0.166866 1 Li pz 15 0.165837 1 Li px + 71 0.500084 5 Li py 129 -0.494617 7 Li py + 131 -0.350640 7 Li s 73 0.344499 5 Li s + 125 -0.190467 7 Li py 67 0.188370 5 Li py + 17 0.127624 1 Li pz 15 -0.124557 1 Li px + 63 0.090860 5 Li py 121 -0.090114 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.928686D-02 - MO Center= 2.9D-01, -7.1D-01, 3.2D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-8.973205D-02 + MO Center= 3.4D-01, -1.0D+00, 3.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.239049 2 H s 53 1.221540 4 H s - 100 0.838074 6 Li py 43 -0.805640 3 H s - 102 -0.732485 6 Li s 150 0.690450 8 H s - 98 -0.633207 6 Li s 69 -0.459057 5 Li s - 127 -0.417156 7 Li s 99 0.391586 6 Li px + 33 0.976189 2 H s 53 0.977749 4 H s + 100 0.870735 6 Li py 43 -0.640231 3 H s + 150 0.564333 8 H s 98 -0.524527 6 Li s + 14 -0.457014 1 Li s 12 -0.363196 1 Li py + 69 -0.342560 5 Li s 127 -0.340886 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.750524D-02 - MO Center= 3.4D-01, -7.1D-01, 3.9D-01, r^2= 2.7D+01 + Vector 16 Occ=0.000000D+00 E=-8.771696D-02 + MO Center= 3.6D-01, -8.6D-01, 3.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.278235 1 Li s 102 -2.047620 6 Li s - 98 0.662371 6 Li s 100 -0.611398 6 Li py - 103 0.425336 6 Li px 12 0.418951 1 Li py - 72 -0.419780 5 Li pz 69 -0.410894 5 Li s - 128 -0.409241 7 Li px 105 0.396325 6 Li pz + 102 2.710761 6 Li s 14 -1.861014 1 Li s + 33 -0.922114 2 H s 53 -0.911474 4 H s + 103 -0.537798 6 Li px 105 -0.522139 6 Li pz + 127 0.463865 7 Li s 128 0.460975 7 Li px + 69 0.458121 5 Li s 72 0.456145 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.643326D-02 - MO Center= 4.6D-01, -9.5D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.655943D-02 + MO Center= 4.1D-01, -1.2D+00, 3.7D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.867638 7 Li s 73 1.841446 5 Li s - 53 -1.416621 4 H s 33 1.392663 2 H s - 101 -0.827911 6 Li pz 99 0.794763 6 Li px - 17 0.694215 1 Li pz 15 -0.666803 1 Li px - 70 -0.561448 5 Li px 130 0.527999 7 Li pz + 131 -2.792048 7 Li s 73 2.574544 5 Li s + 53 -1.496746 4 H s 33 1.384469 2 H s + 17 1.174341 1 Li pz 15 -1.077100 1 Li px + 101 -0.829063 6 Li pz 99 0.782008 6 Li px + 134 0.655021 7 Li pz 74 -0.620446 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.247076D-02 - MO Center= -2.7D-01, -1.0D+00, -2.9D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.469415D-02 + MO Center= -4.5D-01, -6.2D-01, -4.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.687759 1 Li s 131 -2.810892 7 Li s - 73 -2.779980 5 Li s 15 0.906173 1 Li px - 17 0.896975 1 Li pz 76 -0.712143 5 Li pz - 13 0.706329 1 Li pz 132 -0.709380 7 Li px - 11 0.684923 1 Li px 104 0.509461 6 Li py + 14 7.709910 1 Li s 73 -3.112991 5 Li s + 131 -2.509518 7 Li s 102 -1.484333 6 Li s + 15 1.264667 1 Li px 17 0.990992 1 Li pz + 33 -0.929274 2 H s 53 -0.823994 4 H s + 76 -0.714210 5 Li pz 11 0.680932 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.203266D-02 - MO Center= 5.7D-01, 7.2D-01, 6.0D-01, r^2= 3.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.184594D-02 + MO Center= 7.0D-02, -2.7D-02, 6.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.859280 6 Li s 14 -3.567102 1 Li s - 150 1.318055 8 H s 43 -1.267835 3 H s - 16 -0.748776 1 Li py 73 -0.635505 5 Li s - 12 -0.630008 1 Li py 33 0.628327 2 H s - 53 0.607997 4 H s 105 -0.570107 6 Li pz + 102 4.832549 6 Li s 14 -1.564803 1 Li s + 73 -1.404355 5 Li s 131 -1.362093 7 Li s + 12 -0.892124 1 Li py 150 0.857159 8 H s + 43 -0.825334 3 H s 103 -0.761199 6 Li px + 105 -0.738797 6 Li pz 16 -0.629581 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.791065D-02 - MO Center= 7.2D-01, -1.3D-01, 7.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.537976D-02 + MO Center= 1.4D+00, -4.6D-01, 1.5D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.898395 6 Li s 14 -1.052706 1 Li s - 98 -0.958854 6 Li s 131 -0.954790 7 Li s - 12 0.793690 1 Li py 73 -0.786112 5 Li s - 150 0.612675 8 H s 103 -0.459550 6 Li px - 129 -0.453669 7 Li py 10 -0.446519 1 Li s + 102 6.018627 6 Li s 14 -3.985888 1 Li s + 150 0.874007 8 H s 12 0.742792 1 Li py + 43 -0.745898 3 H s 103 -0.650311 6 Li px + 105 -0.641630 6 Li pz 98 -0.631398 6 Li s + 73 -0.603730 5 Li s 131 -0.599703 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.120313D-02 - MO Center= 1.5D-01, -1.2D+00, 7.3D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.070631D-02 + MO Center= -7.5D-02, -7.9D-01, -5.4D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.877975 1 Li s 98 2.178908 6 Li s - 53 -1.782985 4 H s 33 -1.755089 2 H s - 131 -1.606721 7 Li s 73 -1.577697 5 Li s - 43 -1.341566 3 H s 150 1.008113 8 H s - 99 -0.687620 6 Li px 101 -0.681818 6 Li pz + 102 3.438017 6 Li s 98 2.678686 6 Li s + 14 -1.963246 1 Li s 33 -1.894266 2 H s + 53 -1.841224 4 H s 43 -1.130312 3 H s + 101 -0.868864 6 Li pz 99 -0.852992 6 Li px + 73 -0.818272 5 Li s 150 0.796947 8 H s - Vector 22 Occ=0.000000D+00 E=-5.630254D-02 - MO Center= 6.6D-01, -5.1D-01, 1.8D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.631323D-02 + MO Center= 3.9D-01, -9.6D-01, 5.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.957425 5 Li s 131 -5.783597 7 Li s - 105 1.811870 6 Li pz 103 -1.683744 6 Li px - 76 1.475727 5 Li pz 132 -1.470761 7 Li px - 101 1.363841 6 Li pz 99 -1.307055 6 Li px - 127 -1.186587 7 Li s 69 1.129403 5 Li s + 131 -8.167737 7 Li s 73 7.956057 5 Li s + 17 1.745399 1 Li pz 132 -1.747453 7 Li px + 15 -1.694270 1 Li px 76 1.700686 5 Li pz + 103 -1.662235 6 Li px 105 1.622778 6 Li pz + 127 -1.401111 7 Li s 69 1.392308 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.424048D-02 - MO Center= -1.2D+00, -1.5D+00, -1.6D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.384593D-02 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.715962 7 Li s 102 -2.139245 6 Li s - 73 1.267521 5 Li s 14 -0.891902 1 Li s - 103 0.573892 6 Li px 69 -0.553184 5 Li s - 17 -0.509347 1 Li pz 10 0.466047 1 Li s - 72 -0.390498 5 Li pz 132 0.375214 7 Li px + 102 3.856816 6 Li s 73 -2.888028 5 Li s + 131 -2.143073 7 Li s 10 -0.816220 1 Li s + 105 -0.788056 6 Li pz 103 -0.656256 6 Li px + 76 -0.472895 5 Li pz 98 0.470223 6 Li s + 127 0.457846 7 Li s 150 0.420902 8 H s - Vector 24 Occ=0.000000D+00 E=-4.954620D-02 - MO Center= -1.6D+00, -1.0D+00, -1.4D+00, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E=-5.024614D-02 + MO Center= 1.8D+00, 4.1D-01, 1.7D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.177310 7 Li s 73 7.141353 5 Li s - 15 -2.000253 1 Li px 132 -2.007546 7 Li px - 76 1.953466 5 Li pz 17 1.722685 1 Li pz - 69 1.550752 5 Li s 103 -1.523158 6 Li px - 127 -1.449730 7 Li s 74 -1.166230 5 Li px + 102 13.101813 6 Li s 14 -8.836214 1 Li s + 98 3.147317 6 Li s 105 -2.669334 6 Li pz + 103 -2.576585 6 Li px 73 -2.468788 5 Li s + 10 -2.345521 1 Li s 150 2.138575 8 H s + 43 -2.107944 3 H s 131 -1.793837 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.924736D-02 - MO Center= 3.4D-02, -5.7D-01, 1.1D-02, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.863442D-02 + MO Center= -1.4D+00, -1.5D+00, -1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.565672 6 Li s 14 -6.321878 1 Li s - 10 -2.971447 1 Li s 150 1.883739 8 H s - 43 -1.843625 3 H s 105 -1.791070 6 Li pz - 103 -1.646963 6 Li px 73 -1.472461 5 Li s - 98 1.310756 6 Li s 17 -0.956602 1 Li pz + 131 -7.485911 7 Li s 73 6.991627 5 Li s + 15 -2.498324 1 Li px 17 2.395565 1 Li pz + 132 -1.788974 7 Li px 76 1.704385 5 Li pz + 127 -1.633651 7 Li s 69 1.532555 5 Li s + 134 1.433914 7 Li pz 74 -1.268022 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.706536D-02 - MO Center= 4.2D-01, -9.4D-01, 2.9D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.776684D-02 + MO Center= -1.8D+00, -2.0D+00, -2.0D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.758313 6 Li s 73 -5.687855 5 Li s - 131 -4.957093 7 Li s 14 2.492379 1 Li s - 98 2.007247 6 Li s 105 -1.979167 6 Li pz - 103 -1.853053 6 Li px 150 1.515607 8 H s - 43 -1.481564 3 H s 74 1.402997 5 Li px + 14 5.079316 1 Li s 73 -3.318608 5 Li s + 10 3.033715 1 Li s 131 -2.825836 7 Li s + 74 1.159210 5 Li px 33 -1.016466 2 H s + 134 1.020080 7 Li pz 53 -0.953765 4 H s + 69 -0.934933 5 Li s 98 0.903093 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.596151D-02 - MO Center= -1.4D-01, -1.8D+00, 4.1D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.449532D-02 + MO Center= 7.1D-01, -1.4D+00, 4.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.918521 7 Li s 73 14.424237 5 Li s - 17 4.818124 1 Li pz 15 -4.583195 1 Li px - 134 2.347203 7 Li pz 105 2.222707 6 Li pz - 132 -2.151243 7 Li px 74 -2.137198 5 Li px - 76 2.138911 5 Li pz 103 -2.044629 6 Li px + 73 19.093952 5 Li s 131 -18.980571 7 Li s + 17 6.559581 1 Li pz 15 -6.469087 1 Li px + 74 -3.220892 5 Li px 134 3.182420 7 Li pz + 76 2.775672 5 Li pz 132 -2.692672 7 Li px + 103 -2.579707 6 Li px 105 2.529734 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.289330D-02 - MO Center= -2.7D-01, -8.0D-01, -3.0D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.258025D-02 + MO Center= -7.6D-01, -1.4D+00, -7.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.225306 7 Li s 73 6.954570 5 Li s - 103 -1.628648 6 Li px 105 1.576361 6 Li pz - 15 -1.384678 1 Li px 132 -1.391176 7 Li px - 134 1.368533 7 Li pz 17 1.353607 1 Li pz - 76 1.340506 5 Li pz 74 -1.309226 5 Li px + 131 -4.764993 7 Li s 73 4.649689 5 Li s + 15 -1.946953 1 Li px 17 1.927889 1 Li pz + 133 -1.089692 7 Li py 75 1.058569 5 Li py + 134 1.057218 7 Li pz 74 -1.029091 5 Li px + 132 -0.630156 7 Li px 76 0.618934 5 Li pz - Vector 29 Occ=0.000000D+00 E=-3.879255D-02 - MO Center= 2.8D-01, -3.5D-02, 2.7D-01, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E=-3.874968D-02 + MO Center= 5.0D-01, -1.2D+00, 4.9D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.970631 1 Li s 102 -26.422859 6 Li s - 131 -10.845031 7 Li s 73 -10.598568 5 Li s - 10 5.967327 1 Li s 15 5.254788 1 Li px - 17 5.242868 1 Li pz 103 4.983687 6 Li px - 105 4.844941 6 Li pz 16 4.069818 1 Li py + 14 36.831840 1 Li s 102 -17.406590 6 Li s + 73 -10.675122 5 Li s 131 -8.624858 7 Li s + 10 5.526738 1 Li s 15 4.496684 1 Li px + 17 3.533112 1 Li pz 103 3.542249 6 Li px + 105 3.512830 6 Li pz 98 -3.217058 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.565292D-02 - MO Center= -7.9D-01, -1.5D+00, -7.0D-01, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-3.612423D-02 + MO Center= -9.6D-01, -2.7D+00, -8.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.937098 6 Li s 14 -7.538251 1 Li s - 131 -3.816791 7 Li s 73 -3.501075 5 Li s - 104 -2.770533 6 Li py 98 2.220558 6 Li s - 105 -2.182102 6 Li pz 103 -2.098635 6 Li px - 43 -1.587199 3 H s 76 -1.487676 5 Li pz + 102 17.441113 6 Li s 14 -10.788901 1 Li s + 98 4.484781 6 Li s 131 -3.994953 7 Li s + 73 -3.046521 5 Li s 15 -2.898300 1 Li px + 17 -2.558292 1 Li pz 103 -2.312069 6 Li px + 105 -2.155693 6 Li pz 104 -1.967703 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.353947D-02 - MO Center= -1.5D+00, -1.2D+00, -1.5D+00, r^2= 4.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.175703D-02 + MO Center= -1.4D+00, -9.3D-01, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.982533 6 Li s 14 -18.606748 1 Li s - 17 -4.211931 1 Li pz 73 -4.206424 5 Li s - 15 -3.939749 1 Li px 98 3.758882 6 Li s - 103 -3.697469 6 Li px 105 -3.650435 6 Li pz - 131 -3.532441 7 Li s 99 -1.532698 6 Li px + 14 20.623485 1 Li s 73 -9.981161 5 Li s + 131 -8.901609 7 Li s 15 3.582401 1 Li px + 76 -3.470193 5 Li pz 132 -3.301394 7 Li px + 17 3.078344 1 Li pz 98 -2.462650 6 Li s + 10 1.398056 1 Li s 16 1.404496 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.164426D-02 - MO Center= -1.0D+00, -1.0D+00, -9.5D-01, r^2= 8.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.847114D-02 + MO Center= -4.8D-01, 3.0D-01, -5.0D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.403515 6 Li s 131 -12.456078 7 Li s - 73 -10.870847 5 Li s 14 7.336323 1 Li s - 132 -4.218397 7 Li px 76 -4.057661 5 Li pz - 105 -2.407607 6 Li pz 103 -2.335755 6 Li px - 98 -2.182637 6 Li s 53 1.703438 4 H s + 102 34.081075 6 Li s 14 -21.669363 1 Li s + 131 -7.190563 7 Li s 103 -5.902354 6 Li px + 105 -5.771168 6 Li pz 73 -5.019318 5 Li s + 15 -4.025597 1 Li px 17 -3.082519 1 Li pz + 33 2.434660 2 H s 53 2.400970 4 H s - Vector 33 Occ=0.000000D+00 E=-2.987404D-02 - MO Center= -1.1D+00, -2.4D+00, -1.1D+00, r^2= 8.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.748736D-02 + MO Center= -1.0D+00, -7.6D-01, -8.7D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.205391 6 Li s 14 12.105554 1 Li s - 75 2.446250 5 Li py 133 2.423127 7 Li py - 16 -2.275096 1 Li py 105 1.784002 6 Li pz - 103 1.663487 6 Li px 15 1.607459 1 Li px - 98 -1.600543 6 Li s 53 1.232342 4 H s + 102 9.497123 6 Li s 14 -7.852929 1 Li s + 16 -4.071039 1 Li py 98 3.437407 6 Li s + 131 -2.845675 7 Li s 33 -2.236857 2 H s + 53 -2.024553 4 H s 133 1.734620 7 Li py + 75 1.709116 5 Li py 15 -1.656440 1 Li px - Vector 34 Occ=0.000000D+00 E=-2.703769D-02 - MO Center= 1.1D+00, -6.3D-01, 6.6D-01, r^2= 8.0D+01 + Vector 34 Occ=0.000000D+00 E=-2.659331D-02 + MO Center= -1.5D-01, -2.1D+00, 3.1D-03, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.734591 5 Li s 131 -29.929582 7 Li s - 17 14.899853 1 Li pz 15 -14.761718 1 Li px - 74 -7.186761 5 Li px 134 7.039348 7 Li pz - 76 3.721186 5 Li pz 132 -3.249600 7 Li px - 53 2.554262 4 H s 33 -2.318545 2 H s + 73 5.754656 5 Li s 98 5.226402 6 Li s + 33 -4.419755 2 H s 53 -3.880706 4 H s + 102 -3.226855 6 Li s 16 2.399763 1 Li py + 69 2.107481 5 Li s 127 2.052167 7 Li s + 15 -2.019956 1 Li px 14 -1.828060 1 Li s - Vector 35 Occ=0.000000D+00 E=-2.639017D-02 - MO Center= -1.9D+00, -2.1D+00, -1.8D+00, r^2= 7.9D+01 + Vector 35 Occ=0.000000D+00 E=-2.568410D-02 + MO Center= 1.2D+00, -1.4D+00, 1.2D+00, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.689580 7 Li s 73 42.856986 5 Li s - 17 15.925850 1 Li pz 15 -15.648753 1 Li px - 76 7.195709 5 Li pz 132 -7.204607 7 Li px - 105 5.369744 6 Li pz 103 -5.339264 6 Li px - 134 5.141397 7 Li pz 74 -5.006348 5 Li px + 131 -21.355318 7 Li s 73 20.858844 5 Li s + 17 11.856870 1 Li pz 15 -11.391922 1 Li px + 134 6.197777 7 Li pz 74 -5.930186 5 Li px + 105 -3.260159 6 Li pz 103 3.225553 6 Li px + 53 2.427177 4 H s 76 2.048488 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.574931D-02 - MO Center= 1.1D+00, -3.2D-01, 1.3D+00, r^2= 7.2D+01 + Vector 36 Occ=0.000000D+00 E=-2.489227D-02 + MO Center= -2.0D+00, -1.9D+00, -2.3D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.293436 1 Li s 98 7.419383 6 Li s - 102 -6.905915 6 Li s 131 -6.693519 7 Li s - 33 -4.440756 2 H s 53 -4.236982 4 H s - 73 -4.196414 5 Li s 10 -3.394569 1 Li s - 69 2.577045 5 Li s 127 2.380609 7 Li s + 73 46.706310 5 Li s 131 -45.963144 7 Li s + 17 18.168417 1 Li pz 15 -17.632231 1 Li px + 76 7.776932 5 Li pz 132 -7.510549 7 Li px + 74 -6.408775 5 Li px 134 6.338897 7 Li pz + 105 4.699362 6 Li pz 103 -4.651843 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.254177D-02 - MO Center= -1.5D-01, -1.7D+00, -2.2D-01, r^2= 6.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.185611D-02 + MO Center= 3.0D-01, -1.3D+00, 2.8D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.834993 1 Li s 102 -15.807922 6 Li s - 73 -8.708247 5 Li s 131 -5.543106 7 Li s - 10 -5.270410 1 Li s 15 4.674032 1 Li px - 16 3.751281 1 Li py 105 2.908047 6 Li pz - 103 2.835086 6 Li px 17 2.800701 1 Li pz + 14 44.718787 1 Li s 73 -22.928214 5 Li s + 131 -21.014639 7 Li s 74 5.952752 5 Li px + 134 5.541438 7 Li pz 76 -4.373244 5 Li pz + 132 -4.236954 7 Li px 10 -3.123467 1 Li s + 15 2.077785 1 Li px 98 1.819847 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.206500D-02 - MO Center= -5.9D-01, -1.2D+00, -6.2D-01, r^2= 1.0D+02 + Vector 38 Occ=0.000000D+00 E=-2.040945D-02 + MO Center= -1.9D-01, -1.2D+00, -1.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.041941 1 Li s 73 -26.960770 5 Li s - 131 -26.196846 7 Li s 102 21.038165 6 Li s - 74 6.553863 5 Li px 134 6.438189 7 Li pz - 76 -4.868804 5 Li pz 132 -4.798368 7 Li px - 103 -3.959733 6 Li px 105 -3.817421 6 Li pz + 102 24.215045 6 Li s 131 -10.667696 7 Li s + 73 -9.904480 5 Li s 10 5.482578 1 Li s + 103 -4.752284 6 Li px 105 -4.718090 6 Li pz + 15 -4.417449 1 Li px 17 -4.063869 1 Li pz + 98 -4.069887 6 Li s 14 -3.591248 1 Li s - Vector 39 Occ=0.000000D+00 E=-2.081136D-02 - MO Center= -1.6D+00, -2.2D+00, -1.3D+00, r^2= 8.7D+01 + Vector 39 Occ=0.000000D+00 E=-1.665758D-02 + MO Center= -9.9D-01, -1.6D+00, -8.2D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -59.378326 7 Li s 73 56.267712 5 Li s - 17 31.380270 1 Li pz 15 -30.742941 1 Li px - 134 11.576889 7 Li pz 74 -10.922515 5 Li px - 133 4.110771 7 Li py 75 -4.051254 5 Li py - 132 -3.997950 7 Li px 76 3.769714 5 Li pz + 73 77.212606 5 Li s 131 -76.281302 7 Li s + 17 40.495324 1 Li pz 15 -39.802885 1 Li px + 134 15.222751 7 Li pz 74 -15.144494 5 Li px + 76 6.599866 5 Li pz 132 -6.159581 7 Li px + 33 1.290243 2 H s 53 -1.210979 4 H s - Vector 40 Occ=0.000000D+00 E=-1.241328D-02 - MO Center= -7.0D-01, -9.0D-01, -5.3D-01, r^2= 7.1D+01 + Vector 40 Occ=0.000000D+00 E=-9.114906D-03 + MO Center= -1.3D+00, -1.7D+00, -1.5D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.168468 7 Li s 69 5.917181 5 Li s - 13 4.556375 1 Li pz 11 -4.479087 1 Li px - 130 2.875237 7 Li pz 70 -2.788249 5 Li px - 72 2.253532 5 Li pz 128 -2.243903 7 Li px - 15 -1.222310 1 Li px 17 1.199139 1 Li pz + 131 -28.327531 7 Li s 73 27.339271 5 Li s + 17 15.634130 1 Li pz 15 -14.973031 1 Li px + 69 5.719039 5 Li s 127 -5.601792 7 Li s + 11 -4.608152 1 Li px 13 4.572992 1 Li pz + 134 4.559833 7 Li pz 74 -4.276056 5 Li px - Vector 41 Occ=0.000000D+00 E=-7.259520D-03 - MO Center= -7.6D-01, -1.4D+00, -8.0D-01, r^2= 5.5D+01 + Vector 41 Occ=0.000000D+00 E=-7.451312D-03 + MO Center= -1.1D+00, -5.6D-01, -1.0D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.619672 1 Li s 131 -15.105907 7 Li s - 73 -14.531555 5 Li s 98 5.445110 6 Li s - 10 -4.440581 1 Li s 76 -3.007643 5 Li pz - 132 -3.002958 7 Li px 134 2.814534 7 Li pz - 17 2.773214 1 Li pz 74 2.678288 5 Li px + 14 31.523601 1 Li s 131 -15.261246 7 Li s + 73 -14.690902 5 Li s 98 4.126552 6 Li s + 10 -3.969579 1 Li s 17 3.196484 1 Li pz + 134 3.152503 7 Li pz 132 -3.044143 7 Li px + 76 -3.015328 5 Li pz 15 2.970397 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.287799D-03 - MO Center= -2.3D-01, -1.6D+00, -3.7D-01, r^2= 3.8D+01 + Vector 42 Occ=0.000000D+00 E=-5.904632D-04 + MO Center= -1.6D-01, -2.1D+00, -4.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.538240 1 Li s 102 -2.293750 6 Li s - 16 -0.884664 1 Li py 150 0.841025 8 H s - 100 0.746106 6 Li py 71 0.733358 5 Li py - 15 0.723815 1 Li px 129 0.677259 7 Li py - 33 0.659575 2 H s 12 0.653131 1 Li py + 14 3.443190 1 Li s 73 -3.452080 5 Li s + 131 -3.379359 7 Li s 102 3.338940 6 Li s + 10 -1.206319 1 Li s 16 1.195686 1 Li py + 100 -0.900751 6 Li py 76 -0.865535 5 Li pz + 98 0.869663 6 Li s 132 -0.853552 7 Li px - Vector 43 Occ=0.000000D+00 E= 8.825030D-03 - MO Center= -7.3D-01, -7.9D-01, -1.4D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 8.474951D-03 + MO Center= 1.6D-01, 2.0D-01, 1.7D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.023557 1 Li s 102 -4.284856 6 Li s - 10 3.727958 1 Li s 73 -2.562468 5 Li s - 98 2.097944 6 Li s 131 -2.107100 7 Li s - 53 -1.983053 4 H s 33 -1.722156 2 H s - 128 -1.538671 7 Li px 72 -1.508285 5 Li pz + 102 19.588539 6 Li s 14 -15.888894 1 Li s + 103 -3.543915 6 Li px 105 -3.516442 6 Li pz + 10 -3.030170 1 Li s 98 -2.856867 6 Li s + 33 2.325163 2 H s 53 2.238408 4 H s + 127 -1.604726 7 Li s 69 -1.567943 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.101273D-02 - MO Center= -1.3D+00, -3.0D+00, -8.7D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.147096D-02 + MO Center= -2.0D-01, -2.4D-01, -1.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.322279 5 Li s 15 7.275537 1 Li px - 17 -7.207153 1 Li pz 131 6.741097 7 Li s - 105 2.923647 6 Li pz 69 -2.734012 5 Li s - 127 2.536167 7 Li s 103 -2.474182 6 Li px - 74 2.082179 5 Li px 134 -1.845394 7 Li pz + 102 17.194577 6 Li s 14 -12.807603 1 Li s + 98 3.754653 6 Li s 103 -3.236451 6 Li px + 17 -3.176517 1 Li pz 105 -2.920398 6 Li pz + 69 -2.799213 5 Li s 127 -2.801025 7 Li s + 73 -2.374801 5 Li s 72 -2.332074 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.307164D-02 - MO Center= -9.4D-01, -4.3D-01, -9.6D-01, r^2= 4.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.315538D-02 + MO Center= -7.7D-01, -1.0D+00, -8.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.283375 7 Li s 73 -3.470148 5 Li s - 14 -2.168673 1 Li s 102 1.419888 6 Li s - 105 -1.323221 6 Li pz 71 1.298536 5 Li py - 129 -1.293848 7 Li py 132 0.884470 7 Li px - 75 -0.853461 5 Li py 134 -0.849161 7 Li pz + 71 1.437299 5 Li py 129 -1.426314 7 Li py + 17 1.185364 1 Li pz 15 -1.089963 1 Li px + 133 0.986036 7 Li py 67 -0.962309 5 Li py + 75 -0.946829 5 Li py 125 0.944244 7 Li py + 73 0.881548 5 Li s 69 0.809918 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.394728D-02 - MO Center= 6.2D-01, 9.5D-01, 7.3D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.386193D-02 + MO Center= -1.3D+00, -2.2D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.767638 1 Li s 102 -25.720536 6 Li s - 103 4.796455 6 Li px 105 4.812257 6 Li pz - 127 3.910869 7 Li s 17 3.872387 1 Li pz - 69 3.485414 5 Li s 15 3.462648 1 Li px - 131 -3.218637 7 Li s 98 -3.068341 6 Li s + 131 -17.697894 7 Li s 73 17.464038 5 Li s + 17 13.233575 1 Li pz 15 -12.931997 1 Li px + 134 4.041158 7 Li pz 74 -3.937077 5 Li px + 105 -3.059282 6 Li pz 103 3.022283 6 Li px + 127 -3.023458 7 Li s 69 2.933466 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.862394D-02 - MO Center= 7.3D-01, -2.7D-01, 3.2D-01, r^2= 5.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.809662D-02 + MO Center= 4.0D-01, -1.0D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.610247 1 Li s 73 -26.115495 5 Li s - 102 19.467821 6 Li s 131 -18.697433 7 Li s - 76 -5.649648 5 Li pz 132 -4.655315 7 Li px - 74 3.622822 5 Li px 10 -3.308309 1 Li s - 105 -2.812982 6 Li pz 15 2.676153 1 Li px + 14 31.790686 1 Li s 131 -22.229371 7 Li s + 73 -20.905838 5 Li s 102 11.669563 6 Li s + 132 -5.113744 7 Li px 76 -4.983519 5 Li pz + 134 3.336368 7 Li pz 74 3.036895 5 Li px + 10 -2.624223 1 Li s 17 2.055225 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.143436D-02 - MO Center= -7.0D-01, -2.3D+00, -4.6D-01, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 2.189046D-02 + MO Center= -6.4D-01, -1.1D+00, -6.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 40.646018 7 Li s 73 -36.166479 5 Li s - 17 -17.683439 1 Li pz 15 17.376284 1 Li px - 127 -8.652571 7 Li s 69 8.468051 5 Li s - 134 -6.870866 7 Li pz 74 6.226437 5 Li px - 33 5.686347 2 H s 53 -5.480747 4 H s + 102 40.632689 6 Li s 14 -35.303514 1 Li s + 98 -7.825586 6 Li s 103 -6.867257 6 Li px + 105 -6.753552 6 Li pz 17 -6.055901 1 Li pz + 10 5.655244 1 Li s 15 -5.664366 1 Li px + 73 -3.244366 5 Li s 131 -2.576631 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.264136D-02 - MO Center= -6.4D-01, -1.4D+00, -4.6D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.554104D-02 + MO Center= 1.4D-01, -2.1D+00, 1.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.218622 6 Li s 14 -34.142008 1 Li s - 98 -8.645371 6 Li s 103 -6.958017 6 Li px - 105 -6.572775 6 Li pz 10 5.470076 1 Li s - 15 -5.418868 1 Li px 17 -5.417137 1 Li pz - 131 -4.443950 7 Li s 73 -3.924257 5 Li s + 102 17.563393 6 Li s 14 -7.035564 1 Li s + 73 -5.234805 5 Li s 131 -5.105836 7 Li s + 103 -2.751751 6 Li px 105 -2.664914 6 Li pz + 98 -2.123337 6 Li s 17 -1.768736 1 Li pz + 100 1.685476 6 Li py 15 -1.628755 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.788744D-02 - MO Center= -1.1D-01, -1.3D+00, 7.1D-02, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.939467D-02 + MO Center= -4.3D-01, -1.5D+00, -3.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.451285 6 Li s 131 -8.270463 7 Li s - 73 -3.984533 5 Li s 103 -1.942751 6 Li px - 15 -1.674904 1 Li px 100 1.587218 6 Li py - 132 -1.550070 7 Li px 129 -1.460246 7 Li py - 105 -1.436617 6 Li pz 71 -1.402346 5 Li py + 73 21.244075 5 Li s 131 -20.772421 7 Li s + 17 7.441768 1 Li pz 15 -7.222254 1 Li px + 127 4.226368 7 Li s 69 -4.178545 5 Li s + 76 3.879991 5 Li pz 132 -3.787960 7 Li px + 105 3.122988 6 Li pz 103 -2.996446 6 Li px - Vector 51 Occ=0.000000D+00 E= 3.023022D-02 - MO Center= -3.9D-01, -1.2D+00, -1.0D-01, r^2= 3.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.152955D-02 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.060593 5 Li s 131 -7.838754 7 Li s - 105 3.272316 6 Li pz 103 -2.848429 6 Li px - 76 2.464009 5 Li pz 132 -2.450830 7 Li px - 127 2.266551 7 Li s 99 2.136600 6 Li px - 69 -2.044537 5 Li s 101 -2.047780 6 Li pz + 73 48.369645 5 Li s 131 -47.917140 7 Li s + 17 23.724580 1 Li pz 15 -23.385735 1 Li px + 134 9.113575 7 Li pz 74 -9.053942 5 Li px + 69 -7.888618 5 Li s 127 7.699225 7 Li s + 13 -6.335459 1 Li pz 11 6.250767 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.729309D-02 - MO Center= -5.6D-01, -1.8D+00, -4.3D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.052427D-02 + MO Center= -6.6D-01, -1.7D+00, -6.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.548370 5 Li s 131 -30.304114 7 Li s - 17 14.390997 1 Li pz 15 -13.988044 1 Li px - 33 8.018227 2 H s 53 -7.487020 4 H s - 74 -5.215679 5 Li px 134 5.162034 7 Li pz - 76 3.233689 5 Li pz 132 -3.011507 7 Li px + 14 4.453803 1 Li s 102 -3.265201 6 Li s + 12 2.496523 1 Li py 16 -2.167234 1 Li py + 8 -1.311644 1 Li py 75 1.006313 5 Li py + 133 0.993968 7 Li py 100 -0.910922 6 Li py + 71 -0.875562 5 Li py 129 -0.858607 7 Li py - Vector 53 Occ=0.000000D+00 E= 3.771479D-02 - MO Center= -5.9D-01, -2.5D+00, -5.8D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.391960D-02 + MO Center= -1.7D+00, -1.5D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.855729 1 Li s 131 -8.058941 7 Li s - 73 -7.594471 5 Li s 102 -3.041088 6 Li s - 98 -2.851508 6 Li s 53 2.808754 4 H s - 33 2.530853 2 H s 10 -2.165603 1 Li s - 12 2.021661 1 Li py 134 1.833490 7 Li pz + 14 26.261654 1 Li s 131 -15.059892 7 Li s + 73 -14.494051 5 Li s 10 -4.894358 1 Li s + 98 -4.905712 6 Li s 102 3.845680 6 Li s + 134 3.728050 7 Li pz 33 3.589970 2 H s + 74 3.599293 5 Li px 53 3.539212 4 H s - Vector 54 Occ=0.000000D+00 E= 4.730499D-02 - MO Center= -1.7D+00, -1.0D+00, -1.6D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 5.223488D-02 + MO Center= -2.0D-01, -1.8D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.141722 1 Li s 131 -14.880518 7 Li s - 73 -13.272381 5 Li s 10 -6.016932 1 Li s - 134 3.605440 7 Li pz 102 3.507833 6 Li s - 74 3.305626 5 Li px 127 3.320822 7 Li s - 69 3.272804 5 Li s 98 -2.717628 6 Li s + 131 -6.064053 7 Li s 73 5.877786 5 Li s + 53 -4.733185 4 H s 33 4.682259 2 H s + 17 3.340595 1 Li pz 15 -3.205138 1 Li px + 69 2.510148 5 Li s 127 -2.254936 7 Li s + 134 1.004955 7 Li pz 74 -0.933943 5 Li px - Vector 55 Occ=0.000000D+00 E= 5.414810D-02 - MO Center= 1.3D-01, -1.5D+00, -8.8D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 5.559802D-02 + MO Center= -1.8D-01, -1.4D+00, 1.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.929181 6 Li s 53 9.356529 4 H s - 33 8.197187 2 H s 10 7.170440 1 Li s - 14 -6.752641 1 Li s 69 -4.216268 5 Li s - 127 -3.598838 7 Li s 131 3.291284 7 Li s - 73 2.663493 5 Li s 101 2.625692 6 Li pz + 14 11.206217 1 Li s 98 9.014016 6 Li s + 33 -8.902665 2 H s 53 -7.878446 4 H s + 10 -7.783175 1 Li s 73 -5.468986 5 Li s + 127 4.907305 7 Li s 69 4.414007 5 Li s + 131 -3.579896 7 Li s 102 -2.646072 6 Li s - Vector 56 Occ=0.000000D+00 E= 6.362870D-02 - MO Center= -1.3D-01, -9.4D-01, -1.7D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.066861D-02 + MO Center= -2.4D-01, -1.2D+00, -5.2D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.471244 2 H s 53 -6.156092 4 H s - 127 -4.158576 7 Li s 69 4.084116 5 Li s - 72 1.797835 5 Li pz 128 -1.782668 7 Li px - 15 -1.718708 1 Li px 17 1.696929 1 Li pz - 99 1.386194 6 Li px 73 1.335890 5 Li s + 131 -12.591455 7 Li s 73 12.151421 5 Li s + 53 -9.648433 4 H s 33 9.170937 2 H s + 17 7.494738 1 Li pz 15 -7.202672 1 Li px + 69 5.788931 5 Li s 127 -5.181282 7 Li s + 72 2.337926 5 Li pz 128 -2.094706 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.019804D-02 - MO Center= -2.0D-01, -1.6D-01, -2.8D-01, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 7.451203D-02 + MO Center= -7.1D-01, -1.6D+00, -7.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.776408 4 H s 33 6.324765 2 H s - 10 -4.677062 1 Li s 14 2.896290 1 Li s - 73 -2.877498 5 Li s 102 2.425122 6 Li s - 98 -1.878145 6 Li s 131 -1.796526 7 Li s - 43 -1.615298 3 H s 11 -1.488026 1 Li px + 33 10.835467 2 H s 53 9.151857 4 H s + 102 5.475804 6 Li s 10 -4.800291 1 Li s + 127 -3.660870 7 Li s 131 -3.350312 7 Li s + 98 -3.011816 6 Li s 69 -2.761235 5 Li s + 11 -2.370199 1 Li px 73 -2.223702 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.423688D-02 - MO Center= -1.9D-01, 5.2D-01, -1.5D-01, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 7.754630D-02 + MO Center= 1.5D-01, 1.5D+00, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.358712 6 Li s 53 7.784363 4 H s - 33 7.536657 2 H s 73 -3.825931 5 Li s - 131 -3.452421 7 Li s 69 -3.305379 5 Li s - 127 -3.299270 7 Li s 98 -2.759795 6 Li s - 150 -2.648333 8 H s 43 2.258089 3 H s + 102 6.636245 6 Li s 14 -3.384608 1 Li s + 150 -2.749134 8 H s 43 2.457709 3 H s + 149 1.875577 8 H s 42 -1.790075 3 H s + 73 -1.598275 5 Li s 131 -1.496334 7 Li s + 98 1.398227 6 Li s 10 -1.082422 1 Li s - Vector 59 Occ=0.000000D+00 E= 8.577086D-02 - MO Center= -7.5D-01, -1.5D+00, -6.5D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.220463D-02 + MO Center= -4.7D-01, -1.4D+00, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.276424 7 Li s 73 7.556122 5 Li s - 127 5.325848 7 Li s 69 -5.273398 5 Li s - 13 -4.349774 1 Li pz 11 4.177091 1 Li px - 17 3.789804 1 Li pz 15 -3.698021 1 Li px - 130 -2.212608 7 Li pz 70 2.119931 5 Li px + 53 -7.485539 4 H s 33 7.215168 2 H s + 73 7.165788 5 Li s 131 -6.732396 7 Li s + 17 3.503138 1 Li pz 15 -3.482590 1 Li px + 74 -1.528616 5 Li px 124 -1.516729 7 Li px + 97 -1.485859 6 Li pz 134 1.478560 7 Li pz - Vector 60 Occ=0.000000D+00 E= 9.601674D-02 - MO Center= 3.4D-01, 9.1D-01, 2.0D-02, r^2= 2.1D+01 + Vector 60 Occ=0.000000D+00 E= 9.058587D-02 + MO Center= -3.6D-01, -1.5D+00, -3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.999195 6 Li s 150 -3.009628 8 H s - 98 2.957570 6 Li s 43 2.759767 3 H s - 14 -2.528694 1 Li s 53 -2.519423 4 H s - 10 -2.315163 1 Li s 73 -1.916813 5 Li s - 149 1.711551 8 H s 69 1.670437 5 Li s + 69 9.519340 5 Li s 127 -9.378958 7 Li s + 13 6.254004 1 Li pz 53 -6.214510 4 H s + 33 6.107089 2 H s 11 -5.949956 1 Li px + 131 5.660886 7 Li s 73 -5.384643 5 Li s + 130 2.960820 7 Li pz 70 -2.896906 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.621892D-02 - MO Center= -3.8D-01, -1.2D+00, -1.8D-01, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 9.491045D-02 + MO Center= 2.1D-01, 1.6D+00, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.574221 2 H s 53 -5.210632 4 H s - 127 -4.034418 7 Li s 69 3.545156 5 Li s - 131 2.346289 7 Li s 73 -1.970573 5 Li s - 13 1.677540 1 Li pz 11 -1.344373 1 Li px - 128 -1.216090 7 Li px 97 -1.198259 6 Li pz + 102 7.730099 6 Li s 14 -5.784631 1 Li s + 150 -3.297347 8 H s 43 3.210212 3 H s + 98 1.890293 6 Li s 149 1.856938 8 H s + 42 -1.837310 3 H s 10 -1.781195 1 Li s + 73 -1.194134 5 Li s 17 -1.097654 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.100534D-01 - MO Center= -6.3D-01, -1.5D+00, -7.9D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.010240D-01 + MO Center= -7.9D-01, -1.5D+00, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.672793 4 H s 127 -5.675265 7 Li s - 69 5.587611 5 Li s 33 5.172470 2 H s - 13 3.235375 1 Li pz 11 -3.085054 1 Li px - 131 2.310667 7 Li s 73 -2.095804 5 Li s - 130 1.345587 7 Li pz 128 -1.332741 7 Li px + 145 -0.954030 7 Li dyz 84 0.923279 5 Li dxy + 28 0.411973 1 Li dyz 25 -0.399546 1 Li dxy + 127 -0.332785 7 Li s 69 0.321643 5 Li s + 113 0.314473 6 Li dxy 116 -0.307924 6 Li dyz + 142 -0.264069 7 Li dxy 11 -0.238947 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.275957D-01 - MO Center= -1.6D-02, -1.3D+00, 3.0D-02, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.230914D-01 + MO Center= 2.2D-01, -1.4D+00, -2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.965791 1 Li s 33 -3.496260 2 H s - 53 -3.374691 4 H s 94 1.715366 6 Li s - 14 -1.338526 1 Li s 95 -1.321818 6 Li px - 97 -1.247442 6 Li pz 11 1.097166 1 Li px - 124 1.029057 7 Li px 68 0.997920 5 Li pz + 10 3.928386 1 Li s 53 -3.899911 4 H s + 33 -3.836033 2 H s 14 -2.432991 1 Li s + 94 1.787234 6 Li s 95 -1.426421 6 Li px + 97 -1.427528 6 Li pz 11 1.403295 1 Li px + 68 1.159504 5 Li pz 124 1.085247 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.338743D-01 - MO Center= 6.0D-01, -1.3D+00, -1.5D+00, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.327938D-01 + MO Center= -7.9D-01, -1.5D+00, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.225510 2 H s 53 -3.123998 4 H s - 13 -2.306133 1 Li pz 11 1.819291 1 Li px - 69 -1.788221 5 Li s 127 1.260742 7 Li s - 123 -0.977968 7 Li s 70 0.883190 5 Li px - 124 -0.839764 7 Li px 95 0.826658 6 Li px + 33 4.132260 2 H s 53 -3.743885 4 H s + 13 -2.567462 1 Li pz 11 2.406548 1 Li px + 127 2.102558 7 Li s 69 -2.016483 5 Li s + 73 -1.262592 5 Li s 131 1.089250 7 Li s + 130 -1.064824 7 Li pz 70 0.991264 5 Li px - Vector 65 Occ=0.000000D+00 E= 1.357627D-01 - MO Center= -1.7D+00, -1.4D+00, 4.1D-01, r^2= 1.4D+01 + Vector 65 Occ=0.000000D+00 E= 1.392714D-01 + MO Center= -5.5D-01, -1.6D+00, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.042135 4 H s 127 -1.518034 7 Li s - 11 -1.424706 1 Li px 10 -1.280927 1 Li s - 33 1.193650 2 H s 102 0.935850 6 Li s - 73 -0.861338 5 Li s 98 -0.836221 6 Li s - 145 -0.832955 7 Li dyz 14 0.675979 1 Li s + 33 3.521751 2 H s 53 3.351965 4 H s + 10 -2.161168 1 Li s 13 -1.133157 1 Li pz + 69 -0.975152 5 Li s 94 -0.869800 6 Li s + 98 -0.785593 6 Li s 11 -0.745181 1 Li px + 14 0.653116 1 Li s 83 -0.598534 5 Li dxx - Vector 66 Occ=0.000000D+00 E= 1.459540D-01 - MO Center= -8.2D-01, -1.3D+00, -6.8D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.427686D-01 + MO Center= -6.9D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.252829 6 Li s 53 3.108945 4 H s - 33 3.073513 2 H s 98 -2.245098 6 Li s - 73 1.388991 5 Li s 131 1.358509 7 Li s - 94 -0.870044 6 Li s 145 0.812092 7 Li dyz - 84 0.798569 5 Li dxy 127 -0.654763 7 Li s + 102 2.676058 6 Li s 131 -1.149619 7 Li s + 73 -1.110617 5 Li s 84 -1.028907 5 Li dxy + 145 -0.992577 7 Li dyz 33 -0.737127 2 H s + 53 -0.723030 4 H s 103 -0.458994 6 Li px + 105 -0.443250 6 Li pz 25 0.429892 1 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.686544D-01 - MO Center= -4.2D-01, -1.2D+00, -4.4D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.641062D-01 + MO Center= -3.8D-01, -1.4D+00, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.539298 6 Li s 14 -2.397883 1 Li s - 98 -1.623648 6 Li s 10 1.237935 1 Li s - 53 1.050086 4 H s 33 0.975451 2 H s - 131 -0.954254 7 Li s 73 -0.942127 5 Li s - 87 -0.916812 5 Li dyz 142 -0.890277 7 Li dxy + 102 2.047710 6 Li s 131 -1.115506 7 Li s + 73 -1.091217 5 Li s 87 -1.013033 5 Li dyz + 142 -0.928845 7 Li dxy 145 0.790395 7 Li dyz + 84 0.746019 5 Li dxy 116 -0.555890 6 Li dyz + 113 -0.479460 6 Li dxy 71 -0.382963 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.824277D-01 - MO Center= 1.7D-01, -1.2D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.803341D-01 + MO Center= 2.5D-01, -1.3D+00, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.112260 4 H s 116 1.002014 6 Li dyz - 33 -0.996283 2 H s 113 -0.999329 6 Li dxy - 32 -0.821860 2 H s 52 0.825326 4 H s - 142 -0.819011 7 Li dxy 87 0.781346 5 Li dyz - 131 -0.442234 7 Li s 68 -0.410614 5 Li pz + 113 1.134878 6 Li dxy 116 -1.102586 6 Li dyz + 142 0.873014 7 Li dxy 87 -0.767578 5 Li dyz + 84 -0.301617 5 Li dxy 25 -0.248902 1 Li dxy + 145 0.240193 7 Li dyz 28 0.216404 1 Li dyz + 129 0.163719 7 Li py 53 -0.145249 4 H s - Vector 69 Occ=0.000000D+00 E= 2.015746D-01 - MO Center= -1.9D-01, -1.2D+00, -2.5D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 1.948589D-01 + MO Center= -2.9D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.850177 6 Li s 69 -2.021366 5 Li s - 127 -1.971701 7 Li s 10 1.480211 1 Li s - 85 1.146983 5 Li dxz 101 -1.145485 6 Li pz - 99 -1.121642 6 Li px 143 1.114277 7 Li dxz - 70 0.876660 5 Li px 72 -0.865364 5 Li pz + 98 4.289305 6 Li s 33 -2.647583 2 H s + 53 -2.642721 4 H s 14 1.873858 1 Li s + 102 -1.613292 6 Li s 127 -1.384363 7 Li s + 99 -1.361828 6 Li px 101 -1.349180 6 Li pz + 69 -1.241630 5 Li s 85 1.126097 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.150687D-01 - MO Center= -2.5D-01, -1.6D+00, -3.5D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.143390D-01 + MO Center= -1.3D-01, -1.4D+00, 8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.352968 4 H s 33 10.748632 2 H s - 98 -8.499169 6 Li s 14 -4.176897 1 Li s - 94 -3.450473 6 Li s 69 -3.015868 5 Li s - 127 -2.851891 7 Li s 102 2.751416 6 Li s - 6 -2.579964 1 Li s 65 -2.399707 5 Li s + 33 12.553407 2 H s 53 10.838509 4 H s + 98 -9.408371 6 Li s 94 -3.731109 6 Li s + 102 3.177748 6 Li s 127 -3.127331 7 Li s + 14 -2.941751 1 Li s 6 -2.803666 1 Li s + 69 -2.607150 5 Li s 123 -2.499546 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.257019D-01 - MO Center= 4.1D-01, -1.1D+00, 3.9D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.201714D-01 + MO Center= 3.2D-01, -1.3D+00, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.069776 6 Li s 14 -4.717584 1 Li s - 53 -3.652991 4 H s 33 -3.081961 2 H s - 131 2.661857 7 Li s 73 2.407330 5 Li s - 52 -1.561802 4 H s 101 -1.350536 6 Li pz - 99 -1.325218 6 Li px 32 -1.265615 2 H s + 14 4.832074 1 Li s 98 -2.943876 6 Li s + 131 -2.187522 7 Li s 69 2.026996 5 Li s + 73 -1.952548 5 Li s 127 1.773093 7 Li s + 115 1.284068 6 Li dyy 72 1.157788 5 Li pz + 32 1.148129 2 H s 128 1.037991 7 Li px - Vector 72 Occ=0.000000D+00 E= 2.337649D-01 - MO Center= -5.3D-01, -1.5D+00, -4.0D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 2.332563D-01 + MO Center= -2.7D-01, -1.4D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.356062 7 Li s 73 5.071406 5 Li s - 17 3.619511 1 Li pz 15 -3.511205 1 Li px - 127 -1.408255 7 Li s 69 1.327124 5 Li s - 33 -1.218493 2 H s 134 1.118133 7 Li pz - 74 -1.083555 5 Li px 99 -1.080485 6 Li px + 73 6.044031 5 Li s 131 -5.819319 7 Li s + 17 4.404042 1 Li pz 15 -4.327575 1 Li px + 69 2.865341 5 Li s 127 -2.862694 7 Li s + 53 -2.465228 4 H s 33 1.819098 2 H s + 74 -1.435683 5 Li px 134 1.428607 7 Li pz - Vector 73 Occ=0.000000D+00 E= 2.411144D-01 - MO Center= -5.1D-01, -1.4D+00, -5.1D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.436515D-01 + MO Center= -1.0D+00, -1.6D+00, -9.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.679289 2 H s 53 -6.612885 4 H s - 69 3.493916 5 Li s 127 -3.443080 7 Li s - 52 -2.731170 4 H s 32 2.630021 2 H s - 73 -2.367071 5 Li s 131 2.292390 7 Li s - 68 1.873842 5 Li pz 95 1.829411 6 Li px + 53 6.354932 4 H s 33 -5.661923 2 H s + 73 4.971324 5 Li s 131 -4.945420 7 Li s + 15 -2.164835 1 Li px 69 -2.158731 5 Li s + 17 2.128402 1 Li pz 127 2.079123 7 Li s + 32 -1.739967 2 H s 52 1.539641 4 H s - Vector 74 Occ=0.000000D+00 E= 2.537721D-01 - MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 9.1D+00 + Vector 74 Occ=0.000000D+00 E= 2.512131D-01 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.140025 6 Li s 14 -2.207245 1 Li s - 116 -1.143163 6 Li dyz 113 -1.128437 6 Li dxy - 25 -1.110943 1 Li dxy 28 -1.087025 1 Li dyz - 27 -0.904302 1 Li dyy 53 0.687912 4 H s - 26 0.678784 1 Li dxz 115 -0.667356 6 Li dyy + 102 2.051910 6 Li s 25 -1.500531 1 Li dxy + 28 -1.502730 1 Li dyz 113 -1.376195 6 Li dxy + 116 -1.367440 6 Li dyz 73 -0.754952 5 Li s + 131 -0.714347 7 Li s 8 -0.693212 1 Li py + 96 0.622437 6 Li py 14 -0.505045 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.638160D-01 - MO Center= -9.7D-01, -1.7D+00, -9.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.741498D-01 + MO Center= -9.8D-01, -1.6D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.703049 4 H s 33 3.666320 2 H s - 32 3.082883 2 H s 52 -2.952379 4 H s - 95 1.644970 6 Li px 97 -1.502134 6 Li pz - 68 1.440907 5 Li pz 124 -1.438592 7 Li px - 24 1.348968 1 Li dxx 29 -1.326889 1 Li dzz + 28 -1.440330 1 Li dyz 25 1.432691 1 Li dxy + 53 1.315914 4 H s 33 -1.220089 2 H s + 52 1.035676 4 H s 84 0.996980 5 Li dxy + 145 -0.997662 7 Li dyz 32 -0.925487 2 H s + 87 -0.713640 5 Li dyz 142 0.680144 7 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.775907D-01 - MO Center= -9.3D-02, -1.2D+00, -3.4D-01, r^2= 1.9D+01 + Vector 76 Occ=0.000000D+00 E= 2.802429D-01 + MO Center= 1.3D-01, -1.3D+00, 6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.725461 4 H s 52 5.206232 4 H s - 33 4.895213 2 H s 94 -4.837150 6 Li s - 32 4.602499 2 H s 10 -3.393806 1 Li s - 68 -3.405147 5 Li pz 65 -3.330884 5 Li s - 102 3.293688 6 Li s 14 -2.999137 1 Li s + 14 5.471014 1 Li s 94 5.161482 6 Li s + 33 -4.622077 2 H s 32 -4.489066 2 H s + 53 -4.355085 4 H s 52 -4.126382 4 H s + 102 -4.012682 6 Li s 95 -3.525928 6 Li px + 97 -3.342620 6 Li pz 124 2.775266 7 Li px - Vector 77 Occ=0.000000D+00 E= 2.915322D-01 - MO Center= -6.9D-01, -1.7D+00, -5.7D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.836642D-01 + MO Center= -8.6D-01, -1.5D+00, -7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.018244 2 H s 53 -7.741419 4 H s - 32 5.427237 2 H s 52 -4.979615 4 H s - 95 3.596638 6 Li px 127 -3.525959 7 Li s - 69 3.388931 5 Li s 124 -3.269262 7 Li px - 68 3.039521 5 Li pz 123 -2.892860 7 Li s + 33 6.813009 2 H s 53 -6.463511 4 H s + 32 4.770961 2 H s 52 -4.449192 4 H s + 131 -3.181402 7 Li s 73 3.047065 5 Li s + 97 -2.497191 6 Li pz 95 2.404183 6 Li px + 124 -2.316889 7 Li px 17 2.301216 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.007432D-01 - MO Center= -1.3D-01, -1.2D+00, -8.9D-02, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.987652D-01 + MO Center= -3.0D-01, -1.3D+00, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.854443 1 Li s 102 -10.081563 6 Li s - 10 -5.287863 1 Li s 6 -4.320081 1 Li s - 9 -3.716982 1 Li pz 7 -3.614611 1 Li px - 73 -3.413165 5 Li s 94 3.427166 6 Li s - 97 -3.429666 6 Li pz 131 -3.020968 7 Li s + 14 15.231462 1 Li s 102 -11.360331 6 Li s + 10 -5.518010 1 Li s 6 -4.680442 1 Li s + 7 -3.938667 1 Li px 9 -3.774350 1 Li pz + 33 3.083449 2 H s 53 3.074291 4 H s + 97 -2.869857 6 Li pz 114 2.879783 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.126575D-01 - MO Center= -6.5D-01, -1.3D+00, -7.2D-01, r^2= 1.4D+01 + Vector 79 Occ=0.000000D+00 E= 3.123542D-01 + MO Center= -5.1D-01, -1.5D+00, -7.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.875119 5 Li s 131 -6.594257 7 Li s - 69 -4.041599 5 Li s 127 3.878509 7 Li s - 53 3.454354 4 H s 33 -3.160898 2 H s - 17 2.584830 1 Li pz 65 -2.563375 5 Li s - 15 -2.512854 1 Li px 123 2.364592 7 Li s + 53 -8.451921 4 H s 33 8.096739 2 H s + 69 6.530477 5 Li s 127 -6.179491 7 Li s + 52 -4.538292 4 H s 32 4.267494 2 H s + 65 3.971154 5 Li s 73 -3.858515 5 Li s + 131 3.740861 7 Li s 123 -3.652684 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.314118D-01 - MO Center= -5.5D-01, -5.2D-01, -3.2D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.324129D-01 + MO Center= -5.2D-01, -5.8D-01, -4.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.393696 1 Li s 131 -6.466348 7 Li s - 73 -5.740884 5 Li s 10 -2.887337 1 Li s - 123 2.645778 7 Li s 65 2.335722 5 Li s - 127 1.949205 7 Li s 26 1.808219 1 Li dxz - 69 1.628106 5 Li s 124 1.490597 7 Li px + 14 11.075675 1 Li s 131 -6.278787 7 Li s + 73 -6.126521 5 Li s 10 -2.831420 1 Li s + 123 2.763347 7 Li s 65 2.706520 5 Li s + 127 2.068739 7 Li s 69 1.943104 5 Li s + 26 1.586639 1 Li dxz 68 1.493633 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.552616D-01 - MO Center= -2.9D-01, 6.0D-01, -1.5D-01, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.552054D-01 + MO Center= -2.6D-01, -1.4D+00, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.747949 6 Li s 14 -4.824999 1 Li s - 33 4.293393 2 H s 53 3.985312 4 H s - 98 -3.561290 6 Li s 131 -3.182018 7 Li s - 73 -2.189732 5 Li s 103 -1.913383 6 Li px - 105 -1.802986 6 Li pz 6 1.558532 1 Li s + 14 4.658053 1 Li s 33 -4.327009 2 H s + 53 -3.761772 4 H s 10 -2.594601 1 Li s + 98 2.463034 6 Li s 73 -2.353172 5 Li s + 6 -2.305661 1 Li s 69 2.070884 5 Li s + 127 2.069704 7 Li s 102 -1.437381 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.612881D-01 - MO Center= -2.3D-01, -1.1D+00, -4.0D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.573723D-01 + MO Center= 2.5D-01, 1.1D+00, 3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.616708 7 Li s 73 -10.575495 5 Li s - 53 6.673515 4 H s 33 -5.361111 2 H s - 17 -4.825927 1 Li pz 15 4.768517 1 Li px - 52 2.833886 4 H s 32 -2.732489 2 H s - 97 2.200288 6 Li pz 88 -2.178768 5 Li dzz + 102 9.759864 6 Li s 131 -4.674938 7 Li s + 73 -4.036418 5 Li s 98 -2.204445 6 Li s + 33 2.114249 2 H s 53 2.100033 4 H s + 103 -1.663697 6 Li px 105 -1.598991 6 Li pz + 94 -1.572403 6 Li s 10 -1.380630 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.641632D-01 - MO Center= 2.4D-01, 2.2D-01, 2.0D-01, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.631213D-01 + MO Center= -4.5D-01, -1.3D+00, -1.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.845029 6 Li s 73 7.747481 5 Li s - 14 -4.075299 1 Li s 131 3.575498 7 Li s - 33 2.903917 2 H s 10 2.505160 1 Li s - 6 1.868368 1 Li s 94 1.779395 6 Li s - 127 -1.702564 7 Li s 69 -1.666875 5 Li s + 131 14.106585 7 Li s 73 -12.392875 5 Li s + 33 -7.470239 2 H s 53 6.447850 4 H s + 15 6.060717 1 Li px 17 -5.972526 1 Li pz + 32 -3.067389 2 H s 52 2.941392 4 H s + 95 -2.559992 6 Li px 102 -2.219344 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.657144D-01 - MO Center= -9.3D-02, -1.8D-01, -5.5D-01, r^2= 2.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.635590D-01 + MO Center= -3.0D-01, 3.1D-03, -2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.121615 6 Li s 14 -5.080715 1 Li s - 53 3.073789 4 H s 33 3.058308 2 H s - 98 -2.220667 6 Li s 103 -1.459285 6 Li px - 105 -1.437223 6 Li pz 73 -1.356103 5 Li s - 131 -1.317543 7 Li s 67 0.922956 5 Li py + 102 7.470738 6 Li s 73 -6.481911 5 Li s + 53 4.147299 4 H s 17 -2.286227 1 Li pz + 14 -1.990130 1 Li s 98 -1.544286 6 Li s + 97 1.515360 6 Li pz 105 -1.467788 6 Li pz + 131 1.443981 7 Li s 15 1.348284 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.716365D-01 - MO Center= -7.6D-01, -1.4D+00, -7.3D-01, r^2= 1.7D+01 + Vector 85 Occ=0.000000D+00 E= 3.703172D-01 + MO Center= -4.9D-01, -1.4D+00, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.183965 7 Li py 14 1.088962 1 Li s - 67 1.083584 5 Li py 131 -0.960169 7 Li s - 121 0.867460 7 Li py 102 -0.841064 6 Li s - 129 0.798908 7 Li py 63 -0.792180 5 Li py - 71 -0.716608 5 Li py 73 0.703255 5 Li s + 14 5.524386 1 Li s 73 -3.063016 5 Li s + 94 -2.680913 6 Li s 98 -1.769873 6 Li s + 131 -1.681125 7 Li s 10 1.426644 1 Li s + 115 1.301351 6 Li dyy 112 1.284112 6 Li dxx + 117 1.142808 6 Li dzz 66 -1.080320 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.724594D-01 - MO Center= -8.6D-01, -1.2D+00, -4.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.726340D-01 + MO Center= -6.1D-01, -1.5D+00, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.303875 1 Li s 94 -2.493522 6 Li s - 98 -2.288750 6 Li s 73 -2.074366 5 Li s - 10 1.836885 1 Li s 131 -1.778504 7 Li s - 33 1.730580 2 H s 53 1.648704 4 H s - 102 -1.291841 6 Li s 32 1.058001 2 H s + 67 1.257338 5 Li py 125 -1.178390 7 Li py + 63 -0.913384 5 Li py 121 0.849328 7 Li py + 71 -0.776734 5 Li py 129 0.719658 7 Li py + 25 -0.542305 1 Li dxy 28 0.544901 1 Li dyz + 75 0.290831 5 Li py 133 -0.275734 7 Li py - Vector 87 Occ=0.000000D+00 E= 3.865802D-01 - MO Center= -1.2D-01, -1.4D+00, -9.9D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.838558D-01 + MO Center= -4.2D-01, -1.5D+00, -9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.251803 6 Li s 33 -2.624190 2 H s - 131 -2.393793 7 Li s 73 -2.120771 5 Li s - 94 -1.949464 6 Li s 53 -1.542815 4 H s - 115 1.472019 6 Li dyy 112 1.415541 6 Li dxx - 117 1.163841 6 Li dzz 13 1.069116 1 Li pz + 102 4.002970 6 Li s 33 -3.528252 2 H s + 53 -2.998727 4 H s 73 -2.110735 5 Li s + 131 -1.937114 7 Li s 94 -1.684026 6 Li s + 112 1.658244 6 Li dxx 69 1.622692 5 Li s + 115 1.578769 6 Li dyy 117 1.527128 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 3.890518D-01 - MO Center= -4.0D-01, -1.1D+00, 4.1D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.845186D-01 + MO Center= -2.6D-01, -1.4D+00, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.186064 4 H s 33 -2.131234 2 H s - 11 -1.067312 1 Li px 102 -0.945709 6 Li s - 117 -0.855776 6 Li dzz 126 -0.736060 7 Li pz - 13 0.727457 1 Li pz 88 -0.694997 5 Li dzz - 7 0.691395 1 Li px 31 -0.683795 2 H s + 53 -2.730741 4 H s 33 2.661967 2 H s + 11 0.915949 1 Li px 102 0.757921 6 Li s + 117 0.752776 6 Li dzz 131 -0.747696 7 Li s + 99 0.703018 6 Li px 31 0.668979 2 H s + 13 -0.663646 1 Li pz 141 -0.658766 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.939307D-01 - MO Center= 5.8D-01, -9.6D-01, 5.8D-01, r^2= 8.5D+00 + Vector 89 Occ=0.000000D+00 E= 3.911503D-01 + MO Center= 7.5D-01, -6.4D-01, 7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.532089 6 Li s 53 1.418278 4 H s - 33 1.323789 2 H s 96 -1.226709 6 Li py - 92 1.102348 6 Li py 100 1.100951 6 Li py - 131 -1.028213 7 Li s 73 -1.010603 5 Li s - 98 -1.007478 6 Li s 97 0.801020 6 Li pz + 96 1.475122 6 Li py 102 1.388268 6 Li s + 92 -1.138696 6 Li py 100 -1.045260 6 Li py + 104 0.568857 6 Li py 42 0.548625 3 H s + 73 -0.481068 5 Li s 131 -0.469672 7 Li s + 8 -0.459599 1 Li py 149 0.413266 8 H s - Vector 90 Occ=0.000000D+00 E= 4.109317D-01 - MO Center= -9.5D-01, -1.6D+00, -9.3D-01, r^2= 7.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.124463D-01 + MO Center= -3.4D-01, -1.1D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.637587 1 Li py 53 1.238748 4 H s - 33 1.227661 2 H s 12 -1.162902 1 Li py - 4 -1.106559 1 Li py 98 -0.896978 6 Li s - 16 0.752900 1 Li py 94 -0.660784 6 Li s - 32 0.585470 2 H s 52 0.572064 4 H s + 33 4.554473 2 H s 53 4.076996 4 H s + 95 2.646465 6 Li px 97 2.368789 6 Li pz + 98 -2.338768 6 Li s 26 2.021085 1 Li dxz + 114 -1.986366 6 Li dxz 112 -1.903346 6 Li dxx + 117 -1.801524 6 Li dzz 7 1.748608 1 Li px - Vector 91 Occ=0.000000D+00 E= 4.149167D-01 - MO Center= -3.3D-02, -1.5D+00, -1.1D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.135366D-01 + MO Center= -8.7D-01, -1.7D+00, -8.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.295262 4 H s 33 3.486345 2 H s - 97 2.937225 6 Li pz 26 2.576909 1 Li dxz - 95 2.399786 6 Li px 7 2.353332 1 Li px - 117 -2.208084 6 Li dzz 9 2.185862 1 Li pz - 114 -2.135611 6 Li dxz 112 -2.031684 6 Li dxx + 33 2.587011 2 H s 53 2.273208 4 H s + 95 1.593431 6 Li px 14 1.490784 1 Li s + 97 1.407348 6 Li pz 98 -1.373696 6 Li s + 8 -1.318057 1 Li py 26 1.310166 1 Li dxz + 7 1.286026 1 Li px 9 1.230620 1 Li pz - Vector 92 Occ=0.000000D+00 E= 4.198597D-01 - MO Center= -4.1D-01, -1.3D+00, -1.6D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.248347D-01 + MO Center= -1.9D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.142530 2 H s 53 -3.072422 4 H s - 95 2.995260 6 Li px 32 2.965407 2 H s - 52 -2.394477 4 H s 97 -2.365707 6 Li pz - 73 -2.238088 5 Li s 131 2.179855 7 Li s - 126 1.668572 7 Li pz 127 -1.412156 7 Li s + 53 -5.451061 4 H s 33 5.350000 2 H s + 97 -3.205087 6 Li pz 32 2.942323 2 H s + 95 2.903730 6 Li px 52 -2.881465 4 H s + 131 2.393442 7 Li s 69 2.360757 5 Li s + 73 -2.367134 5 Li s 127 -2.239745 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.473764D-01 - MO Center= -7.3D-01, -1.3D+00, -7.3D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.512203D-01 + MO Center= -6.0D-01, -1.2D+00, -7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.527016 4 H s 33 5.862824 2 H s - 26 -4.806249 1 Li dxz 98 -4.294808 6 Li s - 68 -3.445869 5 Li pz 124 -3.314480 7 Li px - 52 3.081722 4 H s 88 -2.895427 5 Li dzz - 141 -2.800325 7 Li dxx 32 2.692958 2 H s + 53 6.257918 4 H s 33 6.122550 2 H s + 26 -5.199612 1 Li dxz 98 -4.380700 6 Li s + 68 -3.253875 5 Li pz 124 -3.020965 7 Li px + 88 -2.757478 5 Li dzz 83 -2.586986 5 Li dxx + 141 -2.566287 7 Li dxx 146 -2.489881 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.586607D-01 - MO Center= 8.0D-01, 4.2D+00, 8.2D-01, r^2= 2.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.624686D-01 + MO Center= 3.2D-01, 2.9D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.999029 7 Li s 73 1.917175 5 Li s - 15 -0.567895 1 Li px 17 0.555928 1 Li pz - 47 -0.406394 3 H px 49 0.404072 3 H pz - 154 -0.405292 8 H px 156 0.402792 8 H pz - 132 -0.368048 7 Li px 76 0.358815 5 Li pz + 52 -2.424189 4 H s 32 2.329270 2 H s + 9 -2.190506 1 Li pz 7 2.078635 1 Li px + 69 1.699764 5 Li s 127 -1.676396 7 Li s + 13 1.651686 1 Li pz 11 -1.629973 1 Li px + 33 1.436372 2 H s 53 -1.435894 4 H s - Vector 95 Occ=0.000000D+00 E= 4.727328D-01 - MO Center= -8.8D-01, -1.6D+00, -9.3D-01, r^2= 8.1D+00 + Vector 95 Occ=0.000000D+00 E= 4.698840D-01 + MO Center= -4.9D-01, 9.8D-02, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.981178 2 H s 131 4.969511 7 Li s - 73 -4.877889 5 Li s 52 -4.634292 4 H s - 7 4.101583 1 Li px 9 -3.920367 1 Li pz - 127 -3.492892 7 Li s 69 3.320810 5 Li s - 33 3.263108 2 H s 53 -2.892820 4 H s + 73 6.895863 5 Li s 131 -6.794857 7 Li s + 52 4.433798 4 H s 32 -4.393239 2 H s + 33 -4.333552 2 H s 69 -4.257672 5 Li s + 127 4.227364 7 Li s 53 4.086861 4 H s + 9 3.610640 1 Li pz 17 3.467141 1 Li pz - Vector 96 Occ=0.000000D+00 E= 4.861546D-01 - MO Center= -6.5D-01, -1.2D+00, -6.0D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 4.874177D-01 + MO Center= -5.8D-01, -1.2D+00, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.840507 1 Li dzz 24 3.746990 1 Li dxx - 9 3.144116 1 Li pz 7 2.735720 1 Li px - 32 -2.745701 2 H s 102 2.539573 6 Li s - 97 2.459908 6 Li pz 6 -2.262669 1 Li s - 52 -2.174375 4 H s 95 2.167964 6 Li px + 24 3.796592 1 Li dxx 29 3.807084 1 Li dzz + 7 3.088704 1 Li px 9 2.952672 1 Li pz + 95 2.679228 6 Li px 97 2.468434 6 Li pz + 114 -2.164368 6 Li dxz 112 -2.105898 6 Li dxx + 6 -2.070116 1 Li s 52 -2.073757 4 H s - Vector 97 Occ=0.000000D+00 E= 5.029370D-01 - MO Center= 7.5D-01, 3.5D+00, 7.6D-01, r^2= 8.0D+00 + Vector 97 Occ=0.000000D+00 E= 4.953846D-01 + MO Center= 6.9D-01, 3.3D+00, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.872606 6 Li s 53 -5.655258 4 H s - 33 -5.149054 2 H s 102 -2.443806 6 Li s - 52 -2.158861 4 H s 32 -1.952852 2 H s - 99 -1.489777 6 Li px 14 1.466924 1 Li s - 101 -1.465146 6 Li pz 68 1.411946 5 Li pz + 98 4.659749 6 Li s 33 -3.838664 2 H s + 53 -3.752353 4 H s 94 1.940539 6 Li s + 99 -1.324370 6 Li px 101 -1.312469 6 Li pz + 124 1.286851 7 Li px 14 1.270939 1 Li s + 68 1.277200 5 Li pz 26 1.210266 1 Li dxz + + Vector 98 Occ=0.000000D+00 E= 5.205213D-01 + MO Center= -3.6D-01, -1.4D+00, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.206242 7 Li s 73 3.175936 5 Li s + 65 2.512993 5 Li s 123 -2.496389 7 Li s + 141 2.263292 7 Li dxx 88 -2.247523 5 Li dzz + 124 2.225496 7 Li px 9 -2.199750 1 Li pz + 68 -2.177670 5 Li pz 7 2.063799 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.305630D-01 + MO Center= 6.0D-01, 2.8D+00, 6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.278698 4 H s 33 5.153706 2 H s + 98 -4.175290 6 Li s 52 3.147762 4 H s + 42 3.068123 3 H s 32 3.009297 2 H s + 149 -2.984389 8 H s 150 2.417745 8 H s + 43 -2.380147 3 H s 117 -2.047106 6 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.355419D-01 + MO Center= 3.2D-01, 7.3D-01, 3.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.979006 4 H s 33 6.800482 2 H s + 102 5.353993 6 Li s 52 4.588633 4 H s + 32 4.372260 2 H s 98 -4.186632 6 Li s + 14 -3.607218 1 Li s 117 -2.834295 6 Li dzz + 112 -2.746674 6 Li dxx 97 2.644186 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 6.079021D-01 + MO Center= 1.5D-01, -1.5D+00, 2.4D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.686949 4 H s 32 8.504440 2 H s + 97 -3.376884 6 Li pz 95 3.233395 6 Li px + 123 -2.854389 7 Li s 65 2.839075 5 Li s + 68 2.821106 5 Li pz 124 -2.586337 7 Li px + 33 2.491275 2 H s 53 -2.168720 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.269899D-01 + MO Center= -5.0D-02, -1.5D+00, 8.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.174715 2 H s 52 7.594210 4 H s + 94 -5.330983 6 Li s 6 -3.417872 1 Li s + 124 -3.317075 7 Li px 68 -3.263992 5 Li pz + 95 2.933507 6 Li px 97 2.798849 6 Li pz + 33 2.597389 2 H s 123 -2.502973 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.626183D-01 + MO Center= -5.2D-02, -1.3D+00, -3.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.129167 4 H s 32 1.110131 2 H s + 38 0.829937 2 H py 58 -0.809565 4 H py + 97 -0.463157 6 Li pz 95 0.438019 6 Li px + 123 -0.427311 7 Li s 65 0.424904 5 Li s + 53 -0.418545 4 H s 33 0.416237 2 H s + + Vector 104 Occ=0.000000D+00 E= 6.955986D-01 + MO Center= -3.6D-04, -1.4D+00, -8.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.846862 4 H py 38 0.827887 2 H py + 52 0.544944 4 H s 94 -0.463106 6 Li s + 32 0.460132 2 H s 87 -0.458861 5 Li dyz + 102 0.457632 6 Li s 14 -0.432270 1 Li s + 142 -0.434101 7 Li dxy 98 0.349240 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.626313D-01 + MO Center= -4.0D-01, -1.5D+00, -4.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.572573 2 H s 52 -3.099093 4 H s + 7 1.700387 1 Li px 9 -1.688830 1 Li pz + 24 1.469354 1 Li dxx 29 -1.310532 1 Li dzz + 33 1.212280 2 H s 95 1.211539 6 Li px + 97 -0.961778 6 Li pz 57 0.875625 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.908923D-01 + MO Center= 1.8D-01, -1.4D+00, 7.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.112905 2 H s 95 1.061509 6 Li px + 117 1.059823 6 Li dzz 33 1.010992 2 H s + 112 -1.011290 6 Li dxx 97 -1.002225 6 Li pz + 53 -0.934248 4 H s 65 -0.873832 5 Li s + 52 -0.831706 4 H s 59 -0.822753 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.204965D-01 + MO Center= -1.3D-01, -7.3D-01, -1.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.145723 1 Li s 52 -2.137111 4 H s + 32 -2.084618 2 H s 33 1.545842 2 H s + 53 1.449141 4 H s 14 -1.401098 1 Li s + 98 -1.373256 6 Li s 102 1.291673 6 Li s + 7 1.220212 1 Li px 9 1.208102 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.296994D-01 + MO Center= 7.0D-01, 3.9D+00, 7.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.490002 6 Li s 98 -1.585504 6 Li s + 33 1.427712 2 H s 53 1.390701 4 H s + 131 -0.904595 7 Li s 73 -0.809180 5 Li s + 6 0.772878 1 Li s 52 -0.732897 4 H s + 32 -0.719303 2 H s 148 -0.711315 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.518393D-01 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.842219 3 H px 49 -0.842690 3 H pz + 154 -0.842448 8 H px 156 0.843092 8 H pz + 33 0.230701 2 H s 32 0.215677 2 H s + 52 -0.206476 4 H s 53 -0.193415 4 H s + 73 -0.175677 5 Li s 131 0.165656 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.523470D-01 + MO Center= 8.0D-01, 4.5D+00, 8.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.166066 3 H py 155 -1.166880 8 H py + 102 -0.554627 6 Li s 94 -0.365752 6 Li s + 32 0.319391 2 H s 131 0.285884 7 Li s + 52 0.278754 4 H s 73 0.272059 5 Li s + 33 -0.208413 2 H s 53 -0.209245 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.653904D-01 + MO Center= -2.0D-01, -1.3D+00, -1.3D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.598206 5 Li s 123 1.590488 7 Li s + 33 -1.235097 2 H s 53 -1.211052 4 H s + 127 1.111140 7 Li s 69 1.007954 5 Li s + 94 -0.951441 6 Li s 115 0.888183 6 Li dyy + 98 -0.669407 6 Li s 144 -0.669091 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.065540D+00 + MO Center= -1.0D+00, -1.5D+00, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.025861 7 Li dyz 136 0.935242 7 Li dxy + 78 -0.845326 5 Li dxy 81 -0.795756 5 Li dyz + 145 -0.459538 7 Li dyz 84 0.372911 5 Li dxy + 142 -0.367693 7 Li dxy 107 -0.326760 6 Li dxy + 87 0.310743 5 Li dyz 110 0.299159 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.071373D+00 + MO Center= -2.9D-01, -1.5D+00, -1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.099824 5 Li dxy 139 0.955376 7 Li dyz + 81 0.897907 5 Li dyz 136 0.727544 7 Li dxy + 102 0.643867 6 Li s 84 -0.506781 5 Li dxy + 145 -0.447210 7 Li dyz 87 -0.360838 5 Li dyz + 53 -0.355071 4 H s 14 -0.341987 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.077555D+00 + MO Center= -1.4D+00, -1.5D+00, -8.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.737475 7 Li dyy 137 -0.623671 7 Li dxz + 73 -0.617193 5 Li s 140 -0.607073 7 Li dzz + 80 0.558473 5 Li dyy 6 -0.552727 1 Li s + 77 -0.502867 5 Li dxx 53 -0.494953 4 H s + 79 -0.426294 5 Li dxz 14 0.412718 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.082010D+00 + MO Center= -1.1D-01, -1.5D+00, -1.4D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.858779 7 Li s 73 1.811643 5 Li s + 17 0.867148 1 Li pz 15 -0.859782 1 Li px + 33 -0.815243 2 H s 79 -0.749733 5 Li dxz + 80 0.726885 5 Li dyy 137 0.599234 7 Li dxz + 138 -0.558723 7 Li dyy 69 0.532806 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.094554D+00 + MO Center= -4.6D-01, -1.5D+00, -6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.980783 5 Li dxy 139 -0.922901 7 Li dyz + 81 -0.880686 5 Li dyz 136 0.865553 7 Li dxy + 84 -0.538059 5 Li dxy 145 0.505446 7 Li dyz + 110 0.425702 6 Li dyz 87 0.416766 5 Li dyz + 107 -0.411781 6 Li dxy 142 -0.403837 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.096626D+00 + MO Center= -6.8D-01, -1.5D+00, -5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.010416 7 Li dxy 81 0.974721 5 Li dyz + 139 -0.904016 7 Li dyz 78 -0.875096 5 Li dxy + 142 -0.483794 7 Li dxy 145 0.475398 7 Li dyz + 87 -0.470262 5 Li dyz 84 0.459855 5 Li dxy + 107 -0.359797 6 Li dxy 110 -0.343270 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.113567D+00 + MO Center= -7.5D-01, -1.5D+00, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.437945 1 Li s 6 3.264683 1 Li s + 10 2.118673 1 Li s 131 1.372915 7 Li s + 73 1.329061 5 Li s 27 -1.139656 1 Li dyy + 137 -1.016674 7 Li dxz 143 0.978718 7 Li dxz + 79 -0.970666 5 Li dxz 85 0.914371 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.118226D+00 + MO Center= -6.1D-01, -1.4D+00, 4.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.130140 2 H s 123 -3.321308 7 Li s + 53 -2.901329 4 H s 65 2.368240 5 Li s + 32 2.293613 2 H s 127 -1.804567 7 Li s + 52 -1.700902 4 H s 69 1.605092 5 Li s + 95 1.356980 6 Li px 124 -1.081294 7 Li px + + Vector 120 Occ=0.000000D+00 E= 1.119523D+00 + MO Center= 8.3D-01, -1.3D+00, -1.6D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.465481 4 H s 94 -3.016362 6 Li s + 65 -2.945803 5 Li s 98 -2.427329 6 Li s + 102 2.002568 6 Li s 52 1.711508 4 H s + 6 1.694855 1 Li s 33 1.501557 2 H s + 14 -1.482386 1 Li s 123 -1.471506 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.137697D+00 + MO Center= 7.5D-01, -1.3D+00, 7.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.331327 6 Li dxy 110 1.232521 6 Li dyz + 113 -0.800302 6 Li dxy 102 0.750603 6 Li s + 116 -0.749574 6 Li dyz 136 0.474442 7 Li dxy + 81 0.443629 5 Li dyz 73 -0.376789 5 Li s + 131 -0.377783 7 Li s 142 -0.329394 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.150080D+00 + MO Center= 6.9D-01, -1.3D+00, 6.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.303319 6 Li dyz 107 1.198459 6 Li dxy + 116 0.664905 6 Li dyz 113 -0.626620 6 Li dxy + 81 -0.603102 5 Li dyz 136 0.557886 7 Li dxy + 87 0.416108 5 Li dyz 142 -0.387777 7 Li dxy + 53 -0.303524 4 H s 22 0.283258 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152679D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.371363 1 Li dxy 22 1.344589 1 Li dyz + 25 -0.804008 1 Li dxy 28 -0.793068 1 Li dyz + 14 -0.296472 1 Li s 20 -0.252877 1 Li dxz + 33 -0.254074 2 H s 116 -0.246676 6 Li dyz + 102 0.239589 6 Li s 21 0.231023 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.161011D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.690532 5 Li s 73 -1.692869 5 Li s + 127 -1.646152 7 Li s 131 1.583309 7 Li s + 65 1.291263 5 Li s 123 -1.294278 7 Li s + 13 1.137555 1 Li pz 11 -1.115867 1 Li px + 85 -1.076523 5 Li dxz 143 1.025894 7 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.174010D+00 + MO Center= 4.8D-01, -1.3D+00, 4.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.624578 1 Li s 108 1.759936 6 Li dxz + 14 -1.554979 1 Li s 114 -1.297185 6 Li dxz + 24 -0.927831 1 Li dxx 21 -0.907994 1 Li dyy + 29 -0.891683 1 Li dzz 102 0.859105 6 Li s + 32 0.750141 2 H s 95 0.715648 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.183372D+00 + MO Center= -5.1D-01, -1.5D+00, -5.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.858730 6 Li s 6 -4.120007 1 Li s + 14 2.308014 1 Li s 115 -1.831326 6 Li dyy + 10 -1.822164 1 Li s 102 -1.689302 6 Li s + 27 1.629303 1 Li dyy 112 -1.481680 6 Li dxx + 117 -1.480067 6 Li dzz 98 1.283991 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194882D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.398110 1 Li dxy 22 -1.402721 1 Li dyz + 25 -0.932086 1 Li dxy 28 0.933973 1 Li dyz + 145 0.367836 7 Li dyz 84 -0.360755 5 Li dxy + 87 0.240677 5 Li dyz 142 -0.237569 7 Li dxy + 139 -0.195889 7 Li dyz 67 0.193090 5 Li py + + Vector 128 Occ=0.000000D+00 E= 1.260245D+00 + MO Center= -8.8D-01, -1.6D+00, -8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.208843 5 Li s 131 -2.052984 7 Li s + 17 1.286202 1 Li pz 15 -1.270747 1 Li px + 33 1.020525 2 H s 52 0.982042 4 H s + 123 -0.957491 7 Li s 23 0.918518 1 Li dzz + 18 -0.895391 1 Li dxx 53 -0.782111 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.301323D+00 + MO Center= -6.3D-01, -1.5D+00, -6.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.018363 5 Li s 123 5.787771 7 Li s + 14 3.958239 1 Li s 94 -2.930049 6 Li s + 131 -1.855905 7 Li s 73 -1.809544 5 Li s + 86 -1.728075 5 Li dyy 6 -1.644001 1 Li s + 144 -1.646336 7 Li dyy 83 -1.576197 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.342262D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.335053 3 H s 148 -6.334369 8 H s + 47 2.791277 3 H px 49 2.786515 3 H pz + 154 2.792357 8 H px 156 2.787603 8 H pz + 42 1.064986 3 H s 149 -1.069220 8 H s + 14 0.951524 1 Li s 102 -0.844346 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.372330D+00 + MO Center= -4.2D-01, -1.5D+00, -7.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.018575 5 Li s 123 3.263162 7 Li s + 6 2.657709 1 Li s 98 -2.110466 6 Li s + 26 -1.828272 1 Li dxz 83 -1.798183 5 Li dxx + 53 1.703049 4 H s 33 1.645077 2 H s + 88 -1.637430 5 Li dzz 86 -1.621485 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.404480D+00 + MO Center= -2.9D-01, -1.4D+00, 7.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.151988 7 Li s 65 -9.042943 5 Li s + 141 -3.683540 7 Li dxx 146 -3.677360 7 Li dzz + 144 -3.481763 7 Li dyy 88 3.298525 5 Li dzz + 83 3.257053 5 Li dxx 86 3.079981 5 Li dyy + 135 -2.115832 7 Li dxx 33 2.083482 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.463400D+00 + MO Center= -6.1D-01, -1.5D+00, -7.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.095546 5 Li s 123 13.705957 7 Li s + 88 -5.534910 5 Li dzz 141 -5.356014 7 Li dxx + 83 -4.843894 5 Li dxx 86 -4.732806 5 Li dyy + 146 -4.707029 7 Li dzz 144 -4.604801 7 Li dyy + 33 3.816622 2 H s 53 3.814516 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.484748D+00 + MO Center= -4.6D-01, -1.5D+00, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.870693 5 Li s 123 -12.900386 7 Li s + 88 -4.658364 5 Li dzz 141 4.627631 7 Li dxx + 83 -4.279303 5 Li dxx 146 4.294079 7 Li dzz + 86 -4.128482 5 Li dyy 144 4.119238 7 Li dyy + 80 -2.358716 5 Li dyy 138 2.365046 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.524536D+00 + MO Center= 4.9D-01, -1.3D+00, 4.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.700814 6 Li s 6 10.493387 1 Li s + 112 -7.255021 6 Li dxx 117 -7.243259 6 Li dzz + 115 -6.605623 6 Li dyy 29 -3.757797 1 Li dzz + 24 -3.713549 1 Li dxx 109 -3.687546 6 Li dyy + 90 -3.563660 6 Li s 27 -3.481923 1 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.581380D+00 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.285994 1 Li s 94 -10.104627 6 Li s + 24 -7.598247 1 Li dxx 29 -7.616492 1 Li dzz + 27 -6.500132 1 Li dyy 112 4.247696 6 Li dxx + 117 4.263548 6 Li dzz 21 -3.835794 1 Li dyy + 2 -3.618768 1 Li s 115 3.543456 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.254355D+00 + MO Center= 8.4D-01, 4.7D+00, 8.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.821979 6 Li s 41 -1.427809 3 H s + 148 -1.433393 8 H s 131 -1.330287 7 Li s + 73 -1.236162 5 Li s 40 1.123301 3 H s + 147 1.126296 8 H s 33 1.112254 2 H s + 53 1.074976 4 H s 42 1.038631 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.369139D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.693158 3 H s 148 -3.687369 8 H s + 102 1.980938 6 Li s 42 -1.948706 3 H s + 149 1.950534 8 H s 14 -1.509674 1 Li s + 150 -1.345180 8 H s 43 1.311889 3 H s + 40 -1.102630 3 H s 147 1.099433 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.413164D+00 + MO Center= 2.8D-01, -1.4D+00, -3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.239833 4 H s 32 4.157766 2 H s + 51 -2.440244 4 H s 31 -1.917537 2 H s + 68 -1.692771 5 Li pz 97 1.416170 6 Li pz + 117 -1.384170 6 Li dzz 124 -1.337547 7 Li px + 50 1.323224 4 H s 88 -1.260675 5 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.427975D+00 + MO Center= -2.7D-01, -1.4D+00, 2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.304106 2 H s 52 -4.037048 4 H s + 31 -2.402007 2 H s 51 1.846528 4 H s + 95 1.678782 6 Li px 124 -1.485065 7 Li px + 97 -1.342685 6 Li pz 30 1.317406 2 H s + 33 1.259801 2 H s 68 1.110569 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.227921D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.898683 6 Li s 41 -0.554353 3 H s + 148 -0.542901 8 H s 44 -0.518107 3 H px + 46 -0.517263 3 H pz 151 0.519692 8 H px + 153 0.518811 8 H pz 98 -0.414448 6 Li s + 131 -0.405387 7 Li s 154 -0.386527 8 H px + + Vector 142 Occ=0.000000D+00 E= 3.547450D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.724733 7 Li s 73 0.716349 5 Li s + 44 0.592337 3 H px 46 -0.593971 3 H pz + 151 0.588101 8 H px 153 -0.589694 8 H pz + 47 -0.284557 3 H px 49 0.285368 3 H pz + 154 -0.281245 8 H px 156 0.282016 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.566098D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.276181 6 Li s 33 -1.069317 2 H s + 53 -1.039079 4 H s 152 -0.832314 8 H py + 45 -0.828069 3 H py 48 0.406612 3 H py + 155 0.406453 8 H py 99 -0.317451 6 Li px + 101 -0.316006 6 Li pz 14 0.302894 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696150D+00 + MO Center= 4.4D-03, -1.4D+00, -3.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 -0.879147 4 H py 35 0.872981 2 H py + 38 -0.546069 2 H py 58 0.548324 4 H py + 52 0.155237 4 H s 53 0.148002 4 H s + 32 -0.147190 2 H s 33 -0.142696 2 H s + 113 -0.122255 6 Li dxy 116 0.122278 6 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.720538D+00 + MO Center= -1.2D-02, -1.4D+00, -2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882777 2 H py 55 0.875971 4 H py + 38 -0.568111 2 H py 58 -0.562106 4 H py + 87 0.135870 5 Li dyz 96 0.133521 6 Li py + 142 0.132924 7 Li dxy 52 -0.106567 4 H s + 102 -0.101219 6 Li s 32 -0.098520 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.821181D+00 + MO Center= 2.6D-01, -1.4D+00, -3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.396982 1 Li s 54 -0.941780 4 H px + 57 0.705059 4 H px 7 0.682307 1 Li px + 36 -0.681207 2 H pz 52 -0.625334 4 H s + 10 -0.596905 1 Li s 39 0.510526 2 H pz + 9 0.488261 1 Li pz 102 0.470985 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.838269D+00 + MO Center= -3.0D-01, -1.4D+00, 2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.002965 2 H pz 131 0.992069 7 Li s + 73 -0.970807 5 Li s 32 0.779488 2 H s + 54 -0.772617 4 H px 39 -0.764835 2 H pz + 9 -0.697615 1 Li pz 52 -0.662898 4 H s + 57 0.586971 4 H px 17 -0.580975 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.842594D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642079 8 H px 153 0.642312 8 H pz + 44 0.638267 3 H px 46 -0.638518 3 H pz + 47 -0.463367 3 H px 49 0.463554 3 H pz + 154 0.465058 8 H px 156 -0.465220 8 H pz + 73 0.119343 5 Li s 131 -0.114942 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.843245D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.900385 3 H py 152 -0.894525 8 H py + 48 -0.653976 3 H py 155 0.649085 8 H py + 102 0.230779 6 Li s 131 -0.154822 7 Li s + 73 -0.107424 5 Li s 153 0.091958 8 H pz + 46 -0.089088 3 H pz 32 -0.088185 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.971179D+00 + MO Center= 3.8D-01, -1.4D+00, -4.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.374634 5 Li s 56 -1.048361 4 H pz + 59 0.921213 4 H pz 123 -0.883018 7 Li s + 34 0.731695 2 H px 37 -0.645542 2 H px + 94 -0.553697 6 Li s 131 0.428930 7 Li s + 73 -0.407933 5 Li s 86 -0.408513 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.983197D+00 + MO Center= -3.9D-01, -1.4D+00, 4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.643271 6 Li s 123 -1.511452 7 Li s + 65 -1.026782 5 Li s 34 0.960865 2 H px + 37 -0.857708 2 H px 115 -0.736971 6 Li dyy + 6 0.637016 1 Li s 56 0.606998 4 H pz + 117 -0.587684 6 Li dzz 59 -0.542724 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.303753D+00 + MO Center= -3.2D-01, -1.4D+00, -1.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.088076 6 Li s 123 3.010990 7 Li s + 65 2.901664 5 Li s 6 -1.240064 1 Li s + 33 -0.969305 2 H s 53 -0.938462 4 H s + 118 -0.928510 7 Li s 60 -0.890135 5 Li s + 89 -0.886071 6 Li s 144 -0.731078 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.317753D+00 + MO Center= -6.7D-01, -1.5D+00, -7.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.290796 5 Li s 123 -3.210614 7 Li s + 60 -1.149674 5 Li s 118 1.124763 7 Li s + 61 0.918792 5 Li s 119 -0.899663 7 Li s + 73 0.881184 5 Li s 131 -0.866271 7 Li s + 83 -0.833875 5 Li dxx 86 -0.834422 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.353507D+00 + MO Center= -7.0D-01, -1.5D+00, -7.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.246252 1 Li s 65 1.368975 5 Li s + 123 1.288122 7 Li s 1 -1.252365 1 Li s + 2 1.042464 1 Li s 102 -1.040053 6 Li s + 94 -0.943424 6 Li s 27 -0.815551 1 Li dyy + 98 0.794774 6 Li s 24 -0.759549 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.417961D+00 + MO Center= 8.0D-02, -1.4D+00, 1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.707409 1 Li s 94 2.689355 6 Li s + 89 -1.179101 6 Li s 90 1.046171 6 Li s + 1 -0.905167 1 Li s 2 0.710641 1 Li s + 27 -0.706966 1 Li dyy 106 -0.709897 6 Li dxx + 111 -0.702419 6 Li dzz 24 -0.682699 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.026523D+00 + MO Center= 8.3D-01, 4.7D+00, 8.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.593557 3 H s 148 -1.595261 8 H s + 47 0.922131 3 H px 49 0.920563 3 H pz + 154 0.921461 8 H px 156 0.919882 8 H pz + 44 -0.813192 3 H px 46 -0.811808 3 H pz + 151 -0.812395 8 H px 153 -0.810999 8 H pz alpha - beta orbital overlaps @@ -208451,98 +323089,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.734 0.871 0.710 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.772 0.905 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.904 0.756 0.879 0.972 0.766 0.751 0.887 0.795 0.756 0.700 + beta 11 12 13 14 15 16 17 18 19 23 + overlap 0.962 0.725 0.902 0.989 0.921 0.894 0.900 0.786 0.761 0.605 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 19 22 26 28 26 24 30 29 - overlap 0.659 0.706 0.537 0.716 0.606 0.772 0.679 0.545 0.887 0.825 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.710 0.743 0.551 0.723 0.807 0.989 0.931 0.620 0.703 0.491 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 33 35 32 34 38 39 36 37 40 - overlap 0.572 0.682 0.738 0.540 0.753 0.788 0.636 0.830 0.867 0.975 + beta 29 34 33 36 36 38 39 34 37 40 + overlap 0.627 0.652 0.825 0.636 0.670 0.661 0.820 0.652 0.653 0.949 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 46 44 47 49 51 50 - overlap 0.916 0.878 0.819 0.579 0.735 0.592 0.645 0.820 0.665 0.926 + beta 41 42 44 43 46 47 45 49 49 50 + overlap 0.906 0.928 0.955 0.935 0.881 0.815 0.969 0.700 0.687 0.744 alpha 51 52 53 54 55 56 57 58 59 60 - beta 48 53 52 54 56 55 59 58 57 61 - overlap 0.717 0.955 0.926 0.936 0.945 0.954 0.710 0.732 0.650 0.914 + beta 51 53 52 56 54 55 59 57 58 60 + overlap 0.713 0.949 0.964 0.699 0.733 0.963 0.733 0.973 0.958 0.711 alpha 61 62 63 64 65 66 67 68 69 70 - beta 60 62 63 64 65 66 67 68 69 70 - overlap 0.931 0.961 0.944 0.914 0.890 0.969 0.991 0.994 0.953 0.941 + beta 62 61 63 64 65 66 67 68 69 70 + overlap 0.966 0.956 0.967 0.971 0.967 0.980 0.991 0.995 0.964 0.949 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.974 0.942 0.970 0.941 0.958 0.942 0.908 0.959 0.900 0.892 + beta 71 72 72 74 75 77 76 78 79 80 + overlap 0.973 0.690 0.710 0.995 0.992 0.968 0.930 0.947 0.961 0.823 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 86 82 84 87 88 89 85 91 - overlap 0.768 0.688 0.840 0.953 0.620 0.816 0.946 0.675 0.875 0.720 + beta 81 82 85 83 87 88 88 89 90 86 + overlap 0.728 0.664 0.794 0.907 0.786 0.716 0.622 0.619 0.605 0.993 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 99 98 100 - overlap 0.966 0.857 0.870 0.991 0.997 0.993 0.996 0.775 0.739 0.902 + beta 92 91 93 94 95 96 97 99 98 100 + overlap 0.992 0.662 0.805 0.984 0.983 0.977 0.976 0.951 0.993 0.952 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.994 0.994 1.000 1.000 1.000 + overlap 0.999 0.998 1.000 1.000 0.999 0.998 0.962 0.963 1.000 0.997 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 115 115 121 118 119 116 120 - overlap 0.996 0.966 0.868 0.619 0.684 0.777 0.792 0.771 0.754 0.858 + beta 111 112 113 114 115 121 116 118 118 119 + overlap 0.993 0.950 0.833 0.883 0.877 0.623 0.805 0.641 0.647 0.835 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 126 124 123 122 125 127 128 129 130 - overlap 0.614 0.493 0.604 0.878 0.910 0.728 0.956 0.960 0.978 0.999 + beta 117 125 122 124 123 126 127 128 129 130 + overlap 0.773 0.780 0.852 0.968 0.986 0.804 0.997 0.995 0.978 0.994 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.984 0.929 0.866 0.929 0.982 1.000 1.000 1.000 1.000 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 0.991 0.991 0.949 0.981 0.937 0.988 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.998 + beta 141 142 143 144 145 146 148 149 147 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.971 0.976 0.950 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 0.998 0.997 1.000 0.998 0.999 1.000 + overlap 0.999 0.995 1.000 0.996 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7552 (Exact = 0.7500) center of mass -------------- - x = -0.58603299 y = -1.83251192 z = -0.58560767 + x = -0.57635129 y = -2.01627216 z = -0.57086081 moments of inertia (a.u.) ------------------ - 589.227634508907 -67.659538520377 208.835611377787 - -67.659538520377 724.199255721374 -66.690067371306 - 208.835611377787 -66.690067371306 584.219398454466 + 640.327834671686 -62.785834960366 218.733580070359 + -62.785834960366 756.326714416452 -61.772777430795 + 218.733580070359 -61.772777430795 627.552930353719 Multipole analysis of the density --------------------------------- @@ -208551,18 +323189,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.341026 4.918905 1.652149 -6.230029 - 1 0 1 0 -1.981609 9.883895 6.821002 -18.686506 - 1 0 0 1 0.195508 4.732374 1.683328 -6.220194 + 1 1 0 0 0.344854 4.820297 1.651148 -6.126591 + 1 0 1 0 -2.509153 10.619635 7.520990 -20.649778 + 1 0 0 1 0.357082 4.752398 1.667325 -6.062641 - 2 2 0 0 3.608881 -94.923848 -67.958326 166.491055 - 2 1 1 0 0.239049 -34.057199 -23.969403 58.265651 - 2 1 0 1 -17.949865 34.470695 34.032440 -86.453000 - 2 0 2 0 -11.620366 -126.149592 -110.619400 225.148626 - 2 0 1 1 0.604322 -33.491470 -24.057287 58.153078 - 2 0 0 2 4.729939 -95.125442 -69.232350 169.087731 + 2 2 0 0 4.004956 -97.799556 -69.936059 171.740571 + 2 1 1 0 -0.282112 -34.445183 -24.570069 58.733139 + 2 1 0 1 -17.636644 37.694612 35.503423 -90.834679 + 2 0 2 0 -9.953540 -144.020015 -128.331488 262.397963 + 2 0 1 1 -0.405462 -34.302021 -24.742355 58.638915 + 2 0 0 2 5.283673 -100.032708 -71.972965 177.289345 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -208578,28 +323276,30 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.130759 -3.414342 -2.084427 -0.000445 -0.000239 -0.000411 - 2 h -2.044991 -2.507266 2.140744 0.000751 -0.000138 0.000047 - 3 h 1.018670 8.028636 1.047050 0.001204 0.000252 0.001217 - 4 h 2.100385 -2.472871 -2.144991 0.000246 -0.000039 0.000093 - 5 li 3.000505 -2.393649 -5.881485 -0.000040 0.000123 -0.000014 - 6 li 1.818575 -1.795902 1.780882 -0.000110 0.000115 0.000216 - 7 li -5.826717 -2.410395 3.047571 -0.000388 0.000199 0.000081 - 8 h 2.111097 8.307857 2.149382 -0.001218 -0.000272 -0.001230 + 1 li -2.148760 -3.026010 -2.141153 -0.000299 0.000082 -0.000022 + 2 h -2.110606 -2.685418 2.057888 0.000878 -0.000170 -0.000773 + 3 h 1.013143 8.736745 1.052181 -0.001748 -0.000357 -0.001748 + 4 h 2.099167 -2.669166 -2.165527 -0.000059 -0.000170 0.000341 + 5 li 3.085447 -2.815683 -5.989017 0.000388 -0.000004 -0.001222 + 6 li 1.874533 -2.312261 1.875531 0.000265 0.000228 0.001068 + 7 li -5.897897 -2.841968 3.195956 -0.001167 0.000008 0.000614 + 8 h 2.131737 8.955831 2.168867 0.001743 0.000382 0.001742 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.24 | + | CPU | 0.00 | 0.22 | ---------------------------------------- - | WALL | 0.01 | 4.25 | + | WALL | 0.00 | 0.22 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -29.70883056 -3.6D-05 0.00123 0.00056 0.02019 0.04511 3109.0 +@ 47 -29.70873095 5.8D-05 0.00175 0.00088 0.24733 0.60376 223.4 + Restricting large step in mode 1 eval= 3.7D-04 step= 6.6D-01 new= 3.0D-01 + Restricting overall step due to uphill motion. alpha= 0.50 NWChem DFT Module ----------------- @@ -208632,9 +323332,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -208648,7 +323348,7 @@ task dft frequencies numerical Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- li 1.45 49 29.0 434 - h 0.35 45 24.0 434 + h 0.35 45 25.0 434 Grid pruning is: on Number of quadrature shells: 376 Spatial weights used: Erf1 @@ -208658,7 +323358,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -208670,1959 +323370,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3043.1 - Time prior to 1st pass: 3043.1 + Time after variat. SCF: 223.6 + Time prior to 1st pass: 223.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7088001737 -4.53D+01 2.69D-04 6.13D-05 3046.7 - 1.84D-04 5.66D-05 - d= 0,ls=0.0,diis 2 -29.7088713536 -7.12D-05 3.79D-04 9.37D-06 3050.2 - 5.31D-05 4.96D-06 - d= 0,ls=0.0,diis 3 -29.7087219715 1.49D-04 3.72D-04 5.37D-05 3053.8 - 3.02D-05 1.79D-05 - d= 0,ls=0.0,diis 4 -29.7088716779 -1.50D-04 9.36D-05 7.14D-06 3057.3 - 1.67D-05 2.76D-06 - d= 0,ls=0.0,diis 5 -29.7088915041 -1.98D-05 3.17D-05 2.06D-07 3060.8 - 4.27D-06 7.18D-08 - d= 0,ls=0.0,diis 6 -29.7088920049 -5.01D-07 1.27D-05 2.83D-08 3064.3 - 2.40D-06 1.82D-08 - d= 0,ls=0.0,diis 7 -29.7088920613 -5.64D-08 6.90D-06 3.95D-09 3067.8 - 8.33D-07 2.05D-09 + d= 0,ls=0.0,diis 1 -29.7088092543 -4.51D+01 1.93D-04 2.96D-05 223.8 + 1.09D-04 2.90D-05 + d= 0,ls=0.0,diis 2 -29.7088341142 -2.49D-05 1.11D-04 7.02D-06 224.0 + 5.52D-05 6.01D-06 + d= 0,ls=0.0,diis 3 -29.7088315689 2.55D-06 2.11D-04 4.91D-06 224.2 + 2.02D-05 2.56D-06 + d= 0,ls=0.0,diis 4 -29.7088002297 3.13D-05 1.48D-04 1.44D-05 224.4 + 1.16D-05 4.43D-06 + d= 0,ls=0.0,diis 5 -29.7088439216 -4.37D-05 1.45D-05 1.28D-07 224.6 + 3.89D-06 6.22D-08 + d= 0,ls=0.0,diis 6 -29.7088442018 -2.80D-07 6.44D-06 1.80D-08 224.8 + 1.54D-06 1.00D-08 - Total DFT energy = -29.708892061337 - One electron energy = -69.976530056125 - Coulomb energy = 30.511712053167 - Exchange-Corr. energy = -5.829400965297 - Nuclear repulsion energy = 15.585326906918 + Total DFT energy = -29.708844201762 + One electron energy = -69.624894722778 + Coulomb energy = 30.340974151827 + Exchange-Corr. energy = -5.827127996951 + Nuclear repulsion energy = 15.402204366140 - Numeric. integr. density = 14.999998256469 + Numeric. integr. density = 14.999998948943 - Total iterative time = 24.7s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782559D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782251D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587440 5 Li s 61 0.435048 5 Li s + 118 0.587489 7 Li s 119 0.434900 7 Li s + 123 0.089766 7 Li s 131 -0.061605 7 Li s + 33 0.048483 2 H s 141 -0.043394 7 Li dxx + 146 -0.038984 7 Li dzz 144 -0.036766 7 Li dyy + 98 -0.026622 6 Li s - Vector 2 Occ=1.000000D+00 E=-1.781076D+00 - MO Center= -3.1D+00, -1.4D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781357D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587427 7 Li s 119 0.435263 7 Li s + 60 0.587481 5 Li s 61 0.434953 5 Li s + 65 0.089251 5 Li s 73 -0.060321 5 Li s + 53 0.047045 4 H s 88 -0.043618 5 Li dzz + 83 -0.038805 5 Li dxx 86 -0.036546 5 Li dyy + 98 -0.026457 6 Li s - Vector 3 Occ=1.000000D+00 E=-1.771366D+00 - MO Center= 9.5D-01, -9.0D-01, 9.3D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.773291D+00 + MO Center= 9.9D-01, -1.2D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587454 6 Li s 90 0.434503 6 Li s + 89 0.587490 6 Li s 90 0.434332 6 Li s + 94 0.076272 6 Li s 33 0.044497 2 H s + 112 -0.044536 6 Li dxx 117 -0.044456 6 Li dzz + 53 0.042815 4 H s 115 -0.037067 6 Li dyy + 102 -0.034071 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.753158D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752026D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588265 1 Li s 2 0.429963 1 Li s + 1 0.588281 1 Li s 2 0.429600 1 Li s + 6 0.119922 1 Li s 29 -0.054145 1 Li dzz + 24 -0.053836 1 Li dxx 27 -0.045861 1 Li dyy + 14 -0.037007 1 Li s 98 -0.025981 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.430609D-01 - MO Center= 8.5D-01, 4.4D+00, 8.7D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.360825D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246314 3 H s 148 0.246893 8 H s - 102 0.206374 6 Li s 42 0.197633 3 H s - 40 0.182480 3 H s 147 0.181966 8 H s - 149 0.181038 8 H s + 41 0.247144 3 H s 148 0.247563 8 H s + 42 0.192518 3 H s 149 0.183041 8 H s + 40 0.182019 3 H s 147 0.181706 8 H s + 102 0.140797 6 Li s 73 -0.063377 5 Li s + 131 -0.062324 7 Li s 98 0.053738 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.907894D-01 - MO Center= -6.9D-02, -1.3D+00, -7.9D-02, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.909552D-01 + MO Center= -1.5D-01, -1.4D+00, 1.4D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304899 2 H s 52 0.302933 4 H s - 94 0.234221 6 Li s 6 0.193444 1 Li s - 31 0.166454 2 H s 51 0.166413 4 H s + 32 0.319947 2 H s 52 0.292683 4 H s + 94 0.239373 6 Li s 6 0.188835 1 Li s + 31 0.173368 2 H s 51 0.158890 4 H s + 102 -0.125345 6 Li s 30 0.118532 2 H s + 50 0.108999 4 H s 123 0.104324 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.642397D-01 - MO Center= -7.9D-02, -1.3D+00, -8.8D-02, r^2= 4.7D+00 + Vector 7 Occ=1.000000D+00 E=-2.641862D-01 + MO Center= 2.0D-03, -1.4D+00, -1.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.327973 2 H s 52 -0.326077 4 H s - 31 0.186136 2 H s 51 -0.185760 4 H s + 52 -0.332074 4 H s 32 0.310144 2 H s + 51 -0.191851 4 H s 31 0.180052 2 H s + 65 -0.153506 5 Li s 73 0.148681 5 Li s + 131 -0.148268 7 Li s 123 0.144501 7 Li s + 50 -0.126056 4 H s 30 0.117794 2 H s - Vector 8 Occ=1.000000D+00 E=-1.615289D-01 - MO Center= -1.6D+00, -1.7D+00, -1.6D+00, r^2= 1.1D+01 + Vector 8 Occ=1.000000D+00 E=-1.603813D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.296902 6 Li s 10 0.271548 1 Li s - 6 0.232849 1 Li s 65 0.223417 5 Li s - 123 0.223653 7 Li s 69 0.213929 5 Li s - 127 0.210894 7 Li s 98 -0.176850 6 Li s - 7 -0.150854 1 Li px + 102 -0.263574 6 Li s 10 0.249987 1 Li s + 123 0.238208 7 Li s 65 0.233692 5 Li s + 127 0.228556 7 Li s 6 0.219774 1 Li s + 69 0.220035 5 Li s 98 -0.162112 6 Li s + 7 -0.153812 1 Li px 9 -0.152085 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471009D-01 - MO Center= -1.2D+00, -1.5D+00, -1.6D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.470606D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.326448 5 Li s 73 0.317857 5 Li s - 131 -0.304155 7 Li s 123 -0.301676 7 Li s - 69 0.258117 5 Li s 127 -0.226105 7 Li s - 68 -0.180020 5 Li pz 124 0.170862 7 Li px - 53 -0.162311 4 H s 33 0.154152 2 H s + 131 0.348732 7 Li s 73 -0.332352 5 Li s + 123 0.329977 7 Li s 65 -0.311825 5 Li s + 127 0.236447 7 Li s 69 -0.213274 5 Li s + 124 -0.188173 7 Li px 68 0.179609 5 Li pz + 33 -0.160948 2 H s 53 0.148481 4 H s - Vector 10 Occ=0.000000D+00 E=-1.319168D-01 - MO Center= 7.7D-02, -1.0D+00, 1.8D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.328517D-01 + MO Center= 2.8D-01, -1.3D+00, 2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.139348 1 Li s 102 -0.531565 6 Li s - 98 -0.411525 6 Li s 131 -0.402398 7 Li s - 127 -0.395874 7 Li s 73 -0.389438 5 Li s - 69 -0.375157 5 Li s 10 0.347623 1 Li s - 6 0.267896 1 Li s 94 -0.231682 6 Li s + 14 1.170370 1 Li s 102 -0.594844 6 Li s + 98 -0.523186 6 Li s 10 0.399171 1 Li s + 73 -0.393202 5 Li s 69 -0.366365 5 Li s + 131 -0.365437 7 Li s 127 -0.359153 7 Li s + 6 0.263982 1 Li s 94 -0.215825 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.205526D-01 - MO Center= -1.7D-01, -2.0D+00, -2.4D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.202495D-01 + MO Center= -3.5D-01, -1.9D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.607993 6 Li s 102 0.576894 6 Li s - 73 -0.308672 5 Li s 131 -0.289242 7 Li s - 53 -0.237466 4 H s 100 -0.228368 6 Li py - 33 -0.223928 2 H s 8 -0.171340 1 Li py - 71 -0.156707 5 Li py 129 -0.151037 7 Li py + 98 0.483577 6 Li s 33 -0.263815 2 H s + 100 -0.264568 6 Li py 14 0.261732 1 Li s + 53 -0.258501 4 H s 102 0.258052 6 Li s + 73 -0.246847 5 Li s 131 -0.218879 7 Li s + 125 -0.165572 7 Li py 129 -0.162573 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.164894D-01 - MO Center= 4.1D-01, -6.8D-01, 4.8D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.182615D-01 + MO Center= 5.2D-01, -1.0D+00, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.341378 6 Li s 131 -0.592866 7 Li s - 73 -0.469835 5 Li s 94 0.306563 6 Li s - 10 0.302785 1 Li s 99 0.270271 6 Li px - 98 0.250732 6 Li s 101 0.246668 6 Li pz - 53 -0.207797 4 H s 33 -0.172303 2 H s + 102 1.461663 6 Li s 73 -0.553909 5 Li s + 98 0.459823 6 Li s 131 -0.461477 7 Li s + 14 -0.286105 1 Li s 33 -0.266483 2 H s + 94 0.254084 6 Li s 10 0.230741 1 Li s + 101 0.218009 6 Li pz 53 -0.207711 4 H s - Vector 13 Occ=0.000000D+00 E=-1.138703D-01 - MO Center= 1.3D-01, -9.5D-01, 1.3D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.135861D-01 + MO Center= 2.7D-01, -1.3D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.664625 7 Li s 73 1.640834 5 Li s - 17 0.698399 1 Li pz 15 -0.683157 1 Li px - 33 0.418408 2 H s 53 -0.394324 4 H s - 70 0.334469 5 Li px 130 -0.328680 7 Li pz - 101 -0.318322 6 Li pz 99 0.296496 6 Li px + 131 -1.668485 7 Li s 73 1.619158 5 Li s + 15 -0.698300 1 Li px 17 0.698070 1 Li pz + 53 -0.397385 4 H s 33 0.351928 2 H s + 99 0.336878 6 Li px 130 -0.336268 7 Li pz + 70 0.332576 5 Li px 101 -0.317438 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.799215D-02 - MO Center= -7.6D-01, -1.6D+00, -7.7D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.854373D-02 + MO Center= -7.7D-01, -1.5D+00, -8.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.490455 7 Li s 73 0.446626 5 Li s - 71 0.405747 5 Li py 129 -0.401516 7 Li py - 17 0.255346 1 Li pz 15 -0.247130 1 Li px - 67 0.201338 5 Li py 125 -0.198858 7 Li py - 75 0.183612 5 Li py 133 -0.179234 7 Li py + 71 0.414869 5 Li py 129 -0.413685 7 Li py + 73 0.378399 5 Li s 131 -0.375631 7 Li s + 67 0.216373 5 Li py 125 -0.217044 7 Li py + 133 -0.210332 7 Li py 75 0.204068 5 Li py + 17 0.169039 1 Li pz 15 -0.167837 1 Li px - Vector 15 Occ=0.000000D+00 E=-8.527806D-02 - MO Center= 7.3D-01, -8.9D-01, 7.1D-01, r^2= 3.0D+01 + Vector 15 Occ=0.000000D+00 E=-8.648914D-02 + MO Center= 7.7D-01, -1.0D+00, 7.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.727385 1 Li s 102 -1.608582 6 Li s - 100 -0.950931 6 Li py 53 -0.838596 4 H s - 33 -0.810439 2 H s 98 0.786121 6 Li s - 43 0.718019 3 H s 150 -0.633389 8 H s - 10 -0.595090 1 Li s 104 -0.543119 6 Li py + 14 1.965235 1 Li s 102 -1.860374 6 Li s + 100 -0.913077 6 Li py 98 0.716751 6 Li s + 104 -0.672129 6 Li py 53 -0.619183 4 H s + 33 -0.613651 2 H s 43 0.531972 3 H s + 150 -0.493906 8 H s 12 0.412526 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.452727D-02 - MO Center= 2.6D-01, -4.9D-01, 1.3D-01, r^2= 3.3D+01 + Vector 16 Occ=0.000000D+00 E=-8.400849D-02 + MO Center= 3.5D-01, -9.4D-01, 3.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.088119 1 Li s 73 -1.282462 5 Li s - 131 -1.288187 7 Li s 98 0.566545 6 Li s - 72 -0.454048 5 Li pz 128 -0.434474 7 Li px - 76 -0.424376 5 Li pz 132 -0.409710 7 Li px - 53 0.389074 4 H s 16 0.340585 1 Li py + 14 1.885173 1 Li s 73 -1.254730 5 Li s + 131 -1.203256 7 Li s 33 0.597233 2 H s + 53 0.541050 4 H s 128 -0.475468 7 Li px + 72 -0.456429 5 Li pz 132 -0.417579 7 Li px + 76 -0.413780 5 Li pz 70 -0.339075 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.844603D-02 - MO Center= 6.9D-01, -8.1D-01, 8.1D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.848362D-02 + MO Center= 8.1D-01, -1.2D+00, 7.5D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.909827 7 Li s 73 -1.877099 5 Li s - 33 1.736374 2 H s 53 -1.690465 4 H s - 15 0.901510 1 Li px 17 -0.843162 1 Li pz - 101 -0.719203 6 Li pz 99 0.714773 6 Li px - 103 0.658907 6 Li px 105 -0.642256 6 Li pz + 73 2.199930 5 Li s 131 -1.999868 7 Li s + 53 1.770244 4 H s 33 -1.753740 2 H s + 15 -1.051975 1 Li px 17 1.003787 1 Li pz + 101 0.740433 6 Li pz 99 -0.704881 6 Li px + 105 0.617554 6 Li pz 103 -0.602800 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.664873D-02 - MO Center= -1.0D+00, -8.2D-01, -1.2D+00, r^2= 4.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.652025D-02 + MO Center= -1.4D+00, -8.7D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.433513 1 Li s 102 -3.069490 6 Li s - 17 1.086886 1 Li pz 15 0.951697 1 Li px - 131 -0.805416 7 Li s 10 -0.735700 1 Li s - 69 -0.711123 5 Li s 127 -0.641716 7 Li s - 104 0.631958 6 Li py 53 0.556015 4 H s + 14 7.510359 1 Li s 102 -4.017036 6 Li s + 15 1.401860 1 Li px 73 -1.241961 5 Li s + 17 1.218372 1 Li pz 10 -1.063668 1 Li s + 131 -0.807514 7 Li s 127 -0.713695 7 Li s + 69 -0.700613 5 Li s 105 0.435144 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.211473D-02 - MO Center= 5.1D-01, 9.7D-02, 5.2D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.167543D-02 + MO Center= -2.4D-02, -7.4D-01, 2.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.970787 6 Li s 14 -1.637908 1 Li s - 73 -1.596218 5 Li s 131 -1.455073 7 Li s - 98 -1.419455 6 Li s 150 0.655822 8 H s - 53 0.617344 4 H s 33 0.604778 2 H s - 103 -0.585837 6 Li px 105 -0.576990 6 Li pz + 102 4.366891 6 Li s 73 -1.643149 5 Li s + 131 -1.584484 7 Li s 98 -1.081711 6 Li s + 14 -0.904644 1 Li s 103 -0.595629 6 Li px + 105 -0.580352 6 Li pz 133 0.493809 7 Li py + 75 0.481928 5 Li py 12 -0.458899 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.959430D-02 - MO Center= 5.5D-01, -1.7D+00, 5.7D-02, r^2= 5.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.959351D-02 + MO Center= -9.0D-01, -1.7D+00, -8.3D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.201596 1 Li s 10 0.999456 1 Li s - 150 0.951901 8 H s 43 -0.944489 3 H s - 98 -0.941253 6 Li s 69 -0.805330 5 Li s - 127 -0.727817 7 Li s 73 0.615900 5 Li s - 12 0.581749 1 Li py 105 0.469654 6 Li pz + 14 3.851768 1 Li s 73 -3.127645 5 Li s + 131 -2.940587 7 Li s 102 2.495078 6 Li s + 10 -1.071980 1 Li s 33 -0.942442 2 H s + 53 -0.916860 4 H s 15 0.868990 1 Li px + 17 0.758926 1 Li pz 76 -0.543587 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.883733D-02 - MO Center= -1.1D+00, -1.8D+00, -1.4D+00, r^2= 4.9D+01 + Vector 21 Occ=0.000000D+00 E=-6.812396D-02 + MO Center= 1.6D-01, -1.3D+00, 1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.716997 1 Li s 73 -2.849157 5 Li s - 131 -2.731023 7 Li s 15 1.172981 1 Li px - 17 1.141061 1 Li pz 10 -1.058237 1 Li s - 53 -0.794231 4 H s 33 -0.782432 2 H s - 104 0.532606 6 Li py 69 0.472519 5 Li s + 14 2.848096 1 Li s 102 -2.378124 6 Li s + 131 -1.914056 7 Li s 10 -1.420438 1 Li s + 98 1.367846 6 Li s 127 0.934550 7 Li s + 43 0.751971 3 H s 150 -0.755170 8 H s + 17 0.746024 1 Li pz 33 -0.714934 2 H s - Vector 22 Occ=0.000000D+00 E=-6.677907D-02 - MO Center= -2.7D+00, -1.2D+00, -2.1D+00, r^2= 6.4D+01 + Vector 22 Occ=0.000000D+00 E=-6.689021D-02 + MO Center= -1.5D+00, -1.2D+00, -2.7D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.841205 7 Li s 73 5.553387 5 Li s - 17 1.581076 1 Li pz 15 -1.466924 1 Li px - 127 1.057068 7 Li s 69 -0.965838 5 Li s - 134 0.887991 7 Li pz 74 -0.861923 5 Li px - 33 -0.514989 2 H s 103 -0.494035 6 Li px + 73 7.277519 5 Li s 131 -7.154453 7 Li s + 15 -2.249329 1 Li px 17 2.170233 1 Li pz + 74 -1.102583 5 Li px 69 -1.079396 5 Li s + 134 1.065621 7 Li pz 127 0.857300 7 Li s + 132 -0.666825 7 Li px 105 0.623129 6 Li pz - Vector 23 Occ=0.000000D+00 E=-6.414301D-02 - MO Center= -1.4D+00, -9.5D-01, -1.4D+00, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-6.448854D-02 + MO Center= -1.5D+00, -6.4D-01, -1.5D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.176660 1 Li py 98 -1.781782 6 Li s - 53 0.875814 4 H s 133 -0.861131 7 Li py - 43 0.855588 3 H s 75 -0.856087 5 Li py - 33 0.832511 2 H s 102 -0.767819 6 Li s - 150 -0.725700 8 H s 73 0.682218 5 Li s + 14 2.778257 1 Li s 102 -2.648850 6 Li s + 16 2.362928 1 Li py 98 -1.939227 6 Li s + 33 0.949110 2 H s 53 0.918271 4 H s + 75 -0.860517 5 Li py 133 -0.841695 7 Li py + 43 0.755598 3 H s 150 -0.631205 8 H s - Vector 24 Occ=0.000000D+00 E=-6.185401D-02 - MO Center= -4.7D-01, -1.0D+00, -5.7D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.197523D-02 + MO Center= -8.0D-01, -1.4D+00, -3.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.624084 7 Li s 73 4.324345 5 Li s - 105 1.553438 6 Li pz 103 -1.481306 6 Li px - 17 1.159505 1 Li pz 132 -1.161813 7 Li px - 76 1.069992 5 Li pz 11 1.033205 1 Li px - 13 -0.985656 1 Li pz 15 -0.943005 1 Li px + 73 5.601008 5 Li s 131 -5.542065 7 Li s + 15 -1.694038 1 Li px 17 1.566682 1 Li pz + 105 1.499935 6 Li pz 103 -1.488317 6 Li px + 76 1.295659 5 Li pz 132 -1.288598 7 Li px + 13 -0.978357 1 Li pz 11 0.943456 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.033765D-02 - MO Center= -2.5D+00, -1.9D+00, -2.1D+00, r^2= 5.6D+01 + Vector 25 Occ=0.000000D+00 E=-6.020226D-02 + MO Center= -2.1D+00, -1.7D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.483459 1 Li s 102 -3.020304 6 Li s - 10 1.947533 1 Li s 17 1.537254 1 Li pz - 15 1.523786 1 Li px 127 -0.889763 7 Li s - 69 -0.820118 5 Li s 76 -0.698611 5 Li pz - 16 0.587606 1 Li py 132 -0.588490 7 Li px + 14 4.427382 1 Li s 102 -3.088576 6 Li s + 17 1.714100 1 Li pz 10 1.693395 1 Li s + 15 1.532208 1 Li px 131 -1.117078 7 Li s + 98 0.924650 6 Li s 69 -0.842968 5 Li s + 132 -0.779021 7 Li px 127 -0.743593 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.536492D-02 - MO Center= -4.6D-01, -2.4D+00, -5.7D-01, r^2= 6.9D+01 + Vector 26 Occ=0.000000D+00 E=-5.568208D-02 + MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.223717 7 Li s 73 3.139312 5 Li s - 75 -1.054953 5 Li py 133 0.991536 7 Li py - 103 -0.986161 6 Li px 105 0.957118 6 Li pz - 127 -0.957749 7 Li s 69 0.907444 5 Li s - 132 -0.890618 7 Li px 76 0.880469 5 Li pz + 73 1.985487 5 Li s 131 -1.773090 7 Li s + 75 1.126053 5 Li py 133 -1.113180 7 Li py + 102 -0.817098 6 Li s 17 0.735892 1 Li pz + 14 0.611133 1 Li s 15 -0.518185 1 Li px + 74 -0.509120 5 Li px 134 0.498325 7 Li pz - Vector 27 Occ=0.000000D+00 E=-5.240980D-02 - MO Center= 2.2D+00, 5.3D-01, 2.2D+00, r^2= 4.3D+01 + Vector 27 Occ=0.000000D+00 E=-5.444381D-02 + MO Center= 1.7D+00, 7.4D-01, 1.8D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.368023 6 Li s 14 -3.313710 1 Li s - 73 -3.093249 5 Li s 131 -3.095058 7 Li s - 103 -2.274967 6 Li px 105 -2.230220 6 Li pz - 150 2.055768 8 H s 43 -1.891578 3 H s - 98 1.764301 6 Li s 10 -1.394989 1 Li s + 102 17.862464 6 Li s 14 -13.453084 1 Li s + 105 -3.366183 6 Li pz 103 -3.286155 6 Li px + 98 3.127847 6 Li s 15 -2.407496 1 Li px + 10 -2.378432 1 Li s 131 -2.360096 7 Li s + 73 -2.175653 5 Li s 17 -2.164200 1 Li pz - Vector 28 Occ=0.000000D+00 E=-5.143288D-02 - MO Center= -1.4D-02, -8.2D-01, 6.6D-02, r^2= 7.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.158560D-02 + MO Center= 2.1D-01, -1.5D+00, 1.4D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.969990 5 Li s 131 -8.825449 7 Li s - 105 3.504658 6 Li pz 103 -3.430166 6 Li px - 76 3.186889 5 Li pz 132 -3.194742 7 Li px - 127 -1.916867 7 Li s 69 1.856128 5 Li s - 13 1.380990 1 Li pz 128 -1.365738 7 Li px + 131 -12.517866 7 Li s 73 12.146197 5 Li s + 103 -3.571498 6 Li px 132 -3.571081 7 Li px + 76 3.511126 5 Li pz 105 3.408151 6 Li pz + 69 2.268623 5 Li s 127 -2.276203 7 Li s + 11 -1.684424 1 Li px 13 1.687186 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.414338D-02 - MO Center= -6.0D-01, 3.6D-01, -6.5D-01, r^2= 6.3D+01 + Vector 29 Occ=0.000000D+00 E=-4.566314D-02 + MO Center= -6.8D-03, -1.8D+00, -8.7D-03, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.148513 1 Li s 102 -4.052495 6 Li s - 43 -2.653882 3 H s 131 -2.609287 7 Li s - 150 2.351281 8 H s 17 2.316288 1 Li pz - 73 -2.303512 5 Li s 16 2.192263 1 Li py - 15 2.092961 1 Li px 76 -1.303887 5 Li pz + 14 27.218475 1 Li s 102 -22.808394 6 Li s + 98 -4.357841 6 Li s 15 4.188272 1 Li px + 103 3.549487 6 Li px 17 3.434139 1 Li pz + 105 3.436889 6 Li pz 73 -3.037185 5 Li s + 10 2.608471 1 Li s 104 2.603809 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.284544D-02 - MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.328461D-02 + MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.084646 1 Li s 102 -34.941920 6 Li s - 131 -11.355969 7 Li s 73 -10.690600 5 Li s - 103 5.586049 6 Li px 105 5.554296 6 Li pz - 15 5.456863 1 Li px 17 5.462083 1 Li pz - 16 4.609270 1 Li py 10 4.136461 1 Li s + 14 24.548754 1 Li s 131 -12.178429 7 Li s + 73 -11.684976 5 Li s 74 3.318564 5 Li px + 134 3.291078 7 Li pz 10 1.733495 1 Li s + 98 1.274148 6 Li s 132 -1.177878 7 Li px + 76 -1.143656 5 Li pz 128 -1.016689 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.102397D-02 - MO Center= -5.0D-02, -2.1D+00, -1.7D-01, r^2= 5.8D+01 + Vector 31 Occ=0.000000D+00 E=-4.089916D-02 + MO Center= 4.0D-01, -1.2D+00, 5.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.229150 6 Li s 14 -13.362292 1 Li s - 131 -6.080882 7 Li s 73 -5.847127 5 Li s - 15 -4.889530 1 Li px 17 -4.896623 1 Li pz - 98 4.597154 6 Li s 103 -4.122476 6 Li px - 105 -3.915464 6 Li pz 104 -2.850292 6 Li py + 14 26.092561 1 Li s 73 -11.455674 5 Li s + 131 -9.247342 7 Li s 102 -5.515686 6 Li s + 15 4.785253 1 Li px 17 3.565092 1 Li pz + 76 -3.358649 5 Li pz 132 -3.194305 7 Li px + 10 2.581511 1 Li s 105 1.680977 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.918672D-02 - MO Center= -3.3D-01, -1.0D-01, -4.9D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E=-3.616674D-02 + MO Center= -7.7D-01, -1.6D+00, -8.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.932644 6 Li s 131 -10.242995 7 Li s - 73 -9.986674 5 Li s 76 -3.018990 5 Li pz - 132 -2.983633 7 Li px 105 -2.265966 6 Li pz - 103 -2.231484 6 Li px 75 -1.669219 5 Li py - 133 -1.653087 7 Li py 16 1.624302 1 Li py + 14 10.579131 1 Li s 102 -8.162393 6 Li s + 16 -3.605511 1 Li py 73 -3.157063 5 Li s + 75 2.606856 5 Li py 15 2.572647 1 Li px + 133 2.541805 7 Li py 103 1.385094 6 Li px + 105 1.166089 6 Li pz 98 -1.100828 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.590586D-02 - MO Center= -4.2D-01, -2.2D+00, -5.5D-01, r^2= 6.9D+01 + Vector 33 Occ=0.000000D+00 E=-3.518051D-02 + MO Center= -2.1D+00, -2.4D-02, -1.3D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.674589 5 Li s 14 -14.936086 1 Li s - 102 -11.159717 6 Li s 131 7.493341 7 Li s - 76 3.927102 5 Li pz 15 -3.092244 1 Li px - 74 -2.695668 5 Li px 132 2.643721 7 Li px - 16 2.380151 1 Li py 75 -2.224993 5 Li py + 14 31.534499 1 Li s 102 -30.550173 6 Li s + 73 -24.305295 5 Li s 131 24.111357 7 Li s + 15 15.653563 1 Li px 17 -6.215604 1 Li pz + 103 5.644088 6 Li px 74 4.592878 5 Li px + 132 3.685688 7 Li px 98 -3.324741 6 Li s - Vector 34 Occ=0.000000D+00 E=-3.546538D-02 - MO Center= -2.0D+00, -2.7D+00, -1.6D+00, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.469299D-02 + MO Center= -1.2D+00, -1.6D+00, -2.2D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -83.035622 7 Li s 73 78.200727 5 Li s - 17 36.931738 1 Li pz 15 -36.062929 1 Li px - 134 13.272599 7 Li pz 74 -12.474580 5 Li px - 132 -9.873447 7 Li px 76 9.258206 5 Li pz - 14 4.229272 1 Li s 133 3.768954 7 Li py + 73 73.932883 5 Li s 131 -69.694212 7 Li s + 17 34.330395 1 Li pz 15 -30.536492 1 Li px + 74 -11.600093 5 Li px 134 11.251171 7 Li pz + 102 -10.596704 6 Li s 76 9.255655 5 Li pz + 132 -7.674108 7 Li px 14 6.584728 1 Li s - Vector 35 Occ=0.000000D+00 E=-3.433069D-02 - MO Center= 1.2D+00, -8.6D-01, 1.1D+00, r^2= 6.7D+01 + Vector 35 Occ=0.000000D+00 E=-3.401412D-02 + MO Center= 1.0D+00, -1.4D+00, 9.6D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.828541 7 Li s 73 -3.237784 5 Li s - 15 2.685032 1 Li px 17 -2.607108 1 Li pz - 53 2.557189 4 H s 33 -2.463756 2 H s - 13 1.659681 1 Li pz 11 -1.642344 1 Li px - 103 1.321455 6 Li px 105 -1.125829 6 Li pz + 131 7.801679 7 Li s 73 -5.790431 5 Li s + 17 -2.670279 1 Li pz 33 2.483450 2 H s + 14 -2.460404 1 Li s 15 2.383924 1 Li px + 53 -2.382466 4 H s 132 2.043776 7 Li px + 134 -1.918974 7 Li pz 13 -1.828679 1 Li pz - Vector 36 Occ=0.000000D+00 E=-3.146186D-02 - MO Center= -1.1D+00, -1.7D+00, -9.0D-01, r^2= 9.2D+01 + Vector 36 Occ=0.000000D+00 E=-3.186878D-02 + MO Center= -7.6D-01, -1.5D+00, -7.6D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.902708 1 Li s 131 -27.150026 7 Li s - 73 -25.379142 5 Li s 102 15.134309 6 Li s - 134 6.260792 7 Li pz 74 5.662831 5 Li px - 76 -5.500662 5 Li pz 132 -5.437714 7 Li px - 105 -2.677390 6 Li pz 16 2.500056 1 Li py + 14 39.478236 1 Li s 131 -32.669360 7 Li s + 73 -24.690417 5 Li s 102 18.501894 6 Li s + 134 7.132063 7 Li pz 132 -6.436188 7 Li px + 74 5.774223 5 Li px 76 -5.659434 5 Li pz + 103 -3.409554 6 Li px 105 -2.853372 6 Li pz - Vector 37 Occ=0.000000D+00 E=-3.050700D-02 - MO Center= -1.7D-01, -9.5D-01, -2.5D-01, r^2= 8.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.937622D-02 + MO Center= -3.6D-01, -1.4D+00, -2.7D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.709582 5 Li s 131 -36.578901 7 Li s - 15 -22.365447 1 Li px 17 22.476450 1 Li pz - 74 -9.408834 5 Li px 134 9.134676 7 Li pz - 105 -4.692650 6 Li pz 103 4.647099 6 Li px - 133 3.100350 7 Li py 75 -3.038993 5 Li py + 73 61.973221 5 Li s 131 -61.714253 7 Li s + 17 34.872603 1 Li pz 15 -33.877129 1 Li px + 134 13.989880 7 Li pz 74 -13.827709 5 Li px + 76 4.113463 5 Li pz 103 4.006707 6 Li px + 132 -3.818181 7 Li px 105 -3.763024 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.753664D-02 - MO Center= 1.7D+00, -7.9D-01, 1.6D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.791707D-02 + MO Center= 2.2D+00, -7.6D-01, 2.2D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.285621 6 Li s 131 -8.501471 7 Li s - 73 -8.409418 5 Li s 98 -6.837920 6 Li s - 33 5.630547 2 H s 53 5.641157 4 H s - 103 -4.518197 6 Li px 105 -4.342555 6 Li pz - 14 -2.527545 1 Li s 69 -2.415056 5 Li s + 14 28.671010 1 Li s 102 -28.746395 6 Li s + 105 6.001762 6 Li pz 98 5.902229 6 Li s + 103 5.861183 6 Li px 33 -5.266586 2 H s + 53 -5.211718 4 H s 15 3.996869 1 Li px + 17 3.201946 1 Li pz 127 2.209576 7 Li s - Vector 39 Occ=0.000000D+00 E=-2.659991D-02 - MO Center= 3.6D-01, -1.1D+00, 2.2D-01, r^2= 7.0D+01 + Vector 39 Occ=0.000000D+00 E=-2.512524D-02 + MO Center= -1.8D-01, -1.0D+00, -8.1D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.382946 1 Li s 131 -12.894090 7 Li s - 73 -12.048347 5 Li s 102 -11.718332 6 Li s - 10 -6.689238 1 Li s 17 3.817421 1 Li pz - 15 3.353841 1 Li px 98 3.077328 6 Li s - 134 3.083966 7 Li pz 76 -2.856261 5 Li pz + 14 23.771585 1 Li s 131 -10.654327 7 Li s + 73 -9.742316 5 Li s 10 -6.870693 1 Li s + 102 -2.773792 6 Li s 98 2.645178 6 Li s + 132 -2.605551 7 Li px 17 2.583735 1 Li pz + 76 -2.470105 5 Li pz 15 2.390051 1 Li px - Vector 40 Occ=0.000000D+00 E=-1.650421D-02 - MO Center= -8.5D-01, -8.3D-01, -5.3D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.561533D-02 + MO Center= -5.0D-01, -1.4D+00, -7.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.924713 7 Li s 131 6.745512 7 Li s - 69 6.661791 5 Li s 73 -6.211305 5 Li s - 13 4.461760 1 Li pz 11 -4.366670 1 Li px - 130 2.833460 7 Li pz 70 -2.697858 5 Li px - 128 -2.593205 7 Li px 72 2.561740 5 Li pz + 69 6.862722 5 Li s 127 -6.718516 7 Li s + 11 -4.561118 1 Li px 13 4.545307 1 Li pz + 70 -2.988730 5 Li px 130 2.977577 7 Li pz + 72 2.527299 5 Li pz 128 -2.433627 7 Li px + 73 -1.898553 5 Li s 76 -1.871223 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.913382D-03 - MO Center= 2.3D-01, -6.2D-01, 2.7D-01, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.024172D-02 + MO Center= 3.7D-01, 1.3D-01, 4.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.024954 7 Li s 102 9.785142 6 Li s - 14 9.515387 1 Li s 73 -9.526091 5 Li s - 98 4.895058 6 Li s 10 -3.732532 1 Li s - 76 -2.409548 5 Li pz 132 -2.406732 7 Li px - 53 -2.346501 4 H s 33 -2.310292 2 H s + 102 11.745613 6 Li s 131 -11.281921 7 Li s + 73 -10.926112 5 Li s 14 10.610255 1 Li s + 98 3.538822 6 Li s 10 -3.500522 1 Li s + 132 -2.657220 7 Li px 76 -2.598994 5 Li pz + 103 -2.526500 6 Li px 105 -2.417209 6 Li pz - Vector 42 Occ=0.000000D+00 E= 3.912016D-03 - MO Center= 2.4D-02, -1.1D+00, 5.4D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.905138D-03 + MO Center= 1.1D-01, -8.3D-01, 2.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.271150 1 Li s 102 -5.586938 6 Li s - 98 -2.526496 6 Li s 17 1.416501 1 Li pz - 69 1.372056 5 Li s 127 1.294965 7 Li s - 131 -1.279421 7 Li s 103 1.212276 6 Li px - 100 1.126560 6 Li py 105 1.130843 6 Li pz + 102 9.952328 6 Li s 14 -7.231038 1 Li s + 103 -1.749264 6 Li px 105 -1.687951 6 Li pz + 17 -1.189173 1 Li pz 15 -1.142793 1 Li px + 73 -1.109056 5 Li s 131 -1.096055 7 Li s + 150 -1.062990 8 H s 100 -1.052874 6 Li py - Vector 43 Occ=0.000000D+00 E= 9.691660D-03 - MO Center= -8.9D-01, -6.5D-01, -1.0D+00, r^2= 4.5D+01 + Vector 43 Occ=0.000000D+00 E= 7.572049D-03 + MO Center= 1.5D-01, -5.2D-02, 2.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.044833 6 Li s 14 -8.404744 1 Li s - 98 -7.021404 6 Li s 53 2.718258 4 H s - 33 2.620885 2 H s 103 -1.953684 6 Li px - 105 -1.950878 6 Li pz 72 1.719151 5 Li pz - 128 1.708847 7 Li px 131 -1.607301 7 Li s + 102 15.587949 6 Li s 14 -7.133194 1 Li s + 98 4.351536 6 Li s 73 -3.815424 5 Li s + 131 -3.376166 7 Li s 127 -3.063267 7 Li s + 69 -3.005091 5 Li s 103 -2.822151 6 Li px + 105 -2.590664 6 Li pz 101 -2.272204 6 Li pz - Vector 44 Occ=0.000000D+00 E= 1.384313D-02 - MO Center= -8.1D-01, -1.4D+00, -9.1D-01, r^2= 3.8D+01 + Vector 44 Occ=0.000000D+00 E= 9.287278D-03 + MO Center= 7.2D-02, -9.5D-01, 6.8D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.174929 5 Li s 131 -15.175809 7 Li s - 15 -11.919272 1 Li px 17 11.652041 1 Li pz - 74 -3.930219 5 Li px 134 3.618893 7 Li pz - 11 3.106228 1 Li px 103 3.091734 6 Li px - 105 -2.692249 6 Li pz 13 -2.663353 1 Li pz + 102 24.424305 6 Li s 14 -10.859387 1 Li s + 98 -6.470162 6 Li s 131 -6.028994 7 Li s + 73 -5.019671 5 Li s 105 -4.142525 6 Li pz + 103 -4.028313 6 Li px 33 3.486877 2 H s + 53 3.311655 4 H s 10 -2.159857 1 Li s - Vector 45 Occ=0.000000D+00 E= 1.502579D-02 - MO Center= 8.9D-01, 1.2D+00, 5.6D-01, r^2= 4.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.474834D-02 + MO Center= -8.4D-01, -1.6D+00, -8.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.446563 6 Li s 131 -12.135336 7 Li s - 73 -9.495780 5 Li s 105 -4.929538 6 Li pz - 103 -4.588439 6 Li px 14 -4.296917 1 Li s - 10 -4.060577 1 Li s 69 -2.558343 5 Li s - 127 -2.490563 7 Li s 15 -2.469250 1 Li px + 131 21.577349 7 Li s 73 -18.752768 5 Li s + 17 -14.937754 1 Li pz 15 13.206533 1 Li px + 14 -5.309281 1 Li s 134 -5.098695 7 Li pz + 74 4.704299 5 Li px 103 -3.758263 6 Li px + 13 2.879647 1 Li pz 105 2.807657 6 Li pz - Vector 46 Occ=0.000000D+00 E= 1.557733D-02 - MO Center= -1.6D-01, -9.5D-01, 5.0D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.580904D-02 + MO Center= 1.1D-01, -1.3D+00, 1.4D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.728696 1 Li s 102 -16.719121 6 Li s - 131 -11.807169 7 Li s 73 -9.506751 5 Li s - 17 5.128657 1 Li pz 10 -4.376268 1 Li s - 15 4.127355 1 Li px 103 3.322556 6 Li px - 105 3.203369 6 Li pz 16 2.946879 1 Li py + 14 35.176681 1 Li s 73 -14.257586 5 Li s + 102 -11.379158 6 Li s 131 -9.537074 7 Li s + 15 6.261623 1 Li px 10 -4.645758 1 Li s + 98 3.100396 6 Li s 76 -3.005188 5 Li pz + 105 3.001433 6 Li pz 132 -2.959666 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.589611D-02 - MO Center= -4.9D-01, -2.7D+00, -6.9D-01, r^2= 4.3D+01 + Vector 47 Occ=0.000000D+00 E= 1.687044D-02 + MO Center= -6.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.222115 1 Li s 73 -4.437581 5 Li s - 131 -1.866292 7 Li s 127 -1.709939 7 Li s - 69 1.604832 5 Li s 17 1.490256 1 Li pz - 76 -1.475458 5 Li pz 129 1.387002 7 Li py - 71 -1.311910 5 Li py 103 1.208726 6 Li px + 71 1.504461 5 Li py 129 -1.486173 7 Li py + 73 1.461891 5 Li s 131 -1.381940 7 Li s + 67 -0.995983 5 Li py 125 0.972453 7 Li py + 133 0.937707 7 Li py 75 -0.930956 5 Li py + 15 -0.736430 1 Li px 17 0.735029 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.623462D-02 - MO Center= -2.4D-01, -1.1D+00, -2.8D-01, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 2.568107D-02 + MO Center= -3.9D-01, -5.1D-02, -3.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.868138 6 Li s 14 -17.060932 1 Li s - 73 -9.096758 5 Li s 131 -8.062608 7 Li s - 98 -7.810668 6 Li s 10 6.326574 1 Li s - 103 -5.111295 6 Li px 105 -5.105776 6 Li pz - 17 -3.789290 1 Li pz 15 -3.370146 1 Li px + 102 21.858986 6 Li s 14 -12.564935 1 Li s + 98 -5.595107 6 Li s 10 4.963626 1 Li s + 73 -4.893062 5 Li s 131 -4.814223 7 Li s + 103 -3.509549 6 Li px 105 -3.403669 6 Li pz + 17 -2.656914 1 Li pz 15 -2.568491 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.805821D-02 - MO Center= -5.1D-01, -1.2D+00, -6.6D-01, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.632684D-02 + MO Center= -8.5D-02, -2.7D+00, -1.0D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.511392 5 Li s 131 -11.865209 7 Li s - 17 7.715561 1 Li pz 15 -6.537489 1 Li px - 102 -5.603830 6 Li s 74 -3.584100 5 Li px - 134 3.230082 7 Li pz 127 2.888835 7 Li s - 69 -2.310997 5 Li s 13 -2.206671 1 Li pz + 102 26.914396 6 Li s 14 -14.176251 1 Li s + 73 -6.746701 5 Li s 131 -6.285918 7 Li s + 98 -5.092805 6 Li s 10 4.717865 1 Li s + 103 -4.248652 6 Li px 105 -4.042760 6 Li pz + 17 -3.223851 1 Li pz 15 -2.885668 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.852777D-02 - MO Center= -3.0D-01, -1.3D+00, 3.1D-02, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.797291D-02 + MO Center= -7.1D-01, -1.4D+00, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.409361 6 Li s 131 -9.990177 7 Li s - 15 -4.342822 1 Li px 14 -3.660121 1 Li s - 73 2.475641 5 Li s 105 -2.226468 6 Li pz - 17 2.168803 1 Li pz 69 -1.970068 5 Li s - 134 1.890201 7 Li pz 99 -1.533465 6 Li px + 131 -13.165467 7 Li s 73 12.380458 5 Li s + 15 -7.271431 1 Li px 17 6.918763 1 Li pz + 134 3.600188 7 Li pz 74 -3.437197 5 Li px + 11 2.336701 1 Li px 13 -2.216767 1 Li pz + 69 -2.097412 5 Li s 127 2.101282 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.395393D-02 - MO Center= -5.2D-01, -1.5D+00, -3.2D-01, r^2= 3.3D+01 + Vector 51 Occ=0.000000D+00 E= 3.793675D-02 + MO Center= -5.5D-01, -1.5D+00, -6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -28.444733 7 Li s 73 26.642699 5 Li s - 17 10.750113 1 Li pz 15 -10.678444 1 Li px - 127 9.302054 7 Li s 69 -8.914822 5 Li s - 33 -6.027213 2 H s 53 5.519372 4 H s - 132 -4.244811 7 Li px 134 4.190300 7 Li pz + 73 35.660079 5 Li s 131 -35.282390 7 Li s + 17 14.854628 1 Li pz 15 -14.567643 1 Li px + 69 -9.262302 5 Li s 127 9.163126 7 Li s + 74 -5.721809 5 Li px 134 5.746668 7 Li pz + 76 4.897203 5 Li pz 132 -4.738408 7 Li px - Vector 52 Occ=0.000000D+00 E= 4.193179D-02 - MO Center= -1.1D+00, -2.8D+00, -1.1D+00, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 4.273916D-02 + MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.125605 1 Li s 131 -12.244843 7 Li s - 73 -11.952462 5 Li s 10 -3.789672 1 Li s - 134 2.640340 7 Li pz 74 2.575877 5 Li px - 69 2.458614 5 Li s 127 2.345654 7 Li s - 76 -2.139782 5 Li pz 132 -2.132512 7 Li px + 14 30.179260 1 Li s 131 -17.329321 7 Li s + 73 -17.241904 5 Li s 10 -5.783409 1 Li s + 102 4.577477 6 Li s 134 4.010558 7 Li pz + 74 3.952891 5 Li px 98 -3.746935 6 Li s + 127 3.625002 7 Li s 69 3.488564 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.510509D-02 - MO Center= -1.5D+00, -8.7D-01, -1.5D+00, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 4.483320D-02 + MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.915863 1 Li s 131 -13.563563 7 Li s - 73 -12.509947 5 Li s 10 -4.872054 1 Li s - 102 4.298705 6 Li s 98 -3.499531 6 Li s - 134 3.214832 7 Li pz 69 3.024080 5 Li s - 74 3.014168 5 Li px 127 3.015605 7 Li s + 12 2.688419 1 Li py 102 -2.295778 6 Li s + 16 -2.184523 1 Li py 73 1.885429 5 Li s + 131 1.792047 7 Li s 8 -1.475318 1 Li py + 14 -1.318339 1 Li s 75 0.955804 5 Li py + 133 0.949416 7 Li py 98 0.863350 6 Li s - Vector 54 Occ=0.000000D+00 E= 4.611983D-02 - MO Center= -3.5D-01, -1.7D+00, -2.0D-01, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.372174D-02 + MO Center= -2.7D-01, -2.0D+00, -2.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.079974 5 Li s 131 -25.057399 7 Li s - 17 11.278399 1 Li pz 15 -10.959470 1 Li px - 33 8.015999 2 H s 53 -7.012580 4 H s - 74 -3.927507 5 Li px 134 3.901271 7 Li pz - 76 2.955598 5 Li pz 132 -2.796581 7 Li px + 73 15.321900 5 Li s 131 -15.398125 7 Li s + 33 9.196842 2 H s 53 -8.444226 4 H s + 17 8.099036 1 Li pz 15 -7.884430 1 Li px + 134 2.462597 7 Li pz 74 -2.428985 5 Li px + 127 -2.356638 7 Li s 69 2.330531 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.650565D-02 - MO Center= -1.1D-01, -1.1D+00, -2.1D-01, r^2= 2.9D+01 + Vector 55 Occ=0.000000D+00 E= 5.702221D-02 + MO Center= -2.8D-01, -1.0D+00, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.797603 7 Li s 73 7.713120 5 Li s - 53 -5.864071 4 H s 33 5.164725 2 H s - 17 4.634009 1 Li pz 15 -4.595963 1 Li px - 11 1.791929 1 Li px 13 -1.710056 1 Li pz - 72 1.334829 5 Li pz 52 1.277917 4 H s + 73 8.497048 5 Li s 131 -8.251487 7 Li s + 17 4.700451 1 Li pz 15 -4.591151 1 Li px + 33 3.835014 2 H s 53 -3.362269 4 H s + 11 1.447868 1 Li px 13 -1.430033 1 Li pz + 74 -1.349479 5 Li px 134 1.291929 7 Li pz - Vector 56 Occ=0.000000D+00 E= 6.301099D-02 - MO Center= 3.7D-01, -1.4D+00, -2.1D-03, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.341086D-02 + MO Center= 1.7D-01, -1.4D+00, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.920735 4 H s 98 -9.564534 6 Li s - 33 8.907143 2 H s 14 -7.857522 1 Li s - 10 7.076340 1 Li s 69 -5.241141 5 Li s - 73 4.275176 5 Li s 127 -4.007791 7 Li s - 131 3.672514 7 Li s 99 2.613943 6 Li px + 53 -9.735102 4 H s 14 9.506295 1 Li s + 33 -9.163776 2 H s 98 9.031942 6 Li s + 10 -6.698765 1 Li s 127 5.140374 7 Li s + 69 4.775741 5 Li s 131 -4.645924 7 Li s + 73 -3.176879 5 Li s 101 -2.617261 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.416663D-02 - MO Center= 2.7D-01, 1.5D+00, -9.9D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.165670D-02 + MO Center= -8.2D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.282748 7 Li s 69 4.716669 5 Li s - 73 -3.281022 5 Li s 13 2.964944 1 Li pz - 102 -2.839727 6 Li s 150 2.847647 8 H s - 43 -2.677299 3 H s 127 -2.524899 7 Li s - 53 -2.159489 4 H s 11 -1.987727 1 Li px + 73 8.969850 5 Li s 131 -8.550391 7 Li s + 69 -6.882038 5 Li s 127 6.284821 7 Li s + 13 -4.975642 1 Li pz 11 4.893479 1 Li px + 17 3.852222 1 Li pz 15 -3.811763 1 Li px + 70 2.690291 5 Li px 130 -2.557636 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.449019D-02 - MO Center= -8.9D-01, -8.1D-01, -4.7D-01, r^2= 2.4D+01 + Vector 58 Occ=0.000000D+00 E= 7.773873D-02 + MO Center= -7.7D-01, -1.5D+00, -7.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.566665 5 Li s 127 7.534384 7 Li s - 33 -5.714431 2 H s 131 -5.411355 7 Li s - 11 4.733984 1 Li px 102 -4.330942 6 Li s - 69 -3.635474 5 Li s 53 -3.164707 4 H s - 13 -2.920051 1 Li pz 17 2.923168 1 Li pz + 33 9.625620 2 H s 53 8.119126 4 H s + 102 7.271764 6 Li s 10 -5.657808 1 Li s + 127 -3.005052 7 Li s 131 -2.888081 7 Li s + 11 -2.561853 1 Li px 73 -2.552126 5 Li s + 98 -2.109075 6 Li s 13 -1.953945 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.580768D-02 - MO Center= -7.6D-01, -1.2D+00, -3.8D-01, r^2= 2.3D+01 + Vector 59 Occ=0.000000D+00 E= 8.130431D-02 + MO Center= 4.6D-01, 2.6D+00, 4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.553471 4 H s 33 7.459925 2 H s - 102 6.500971 6 Li s 131 -5.433418 7 Li s - 10 -5.044518 1 Li s 69 -4.073399 5 Li s - 13 -3.254881 1 Li pz 98 -2.460636 6 Li s - 72 -1.569827 5 Li pz 94 -1.420883 6 Li s + 102 8.273668 6 Li s 14 -5.049132 1 Li s + 150 -3.393964 8 H s 43 3.104434 3 H s + 149 2.215815 8 H s 42 -2.138076 3 H s + 98 1.900099 6 Li s 131 -1.567350 7 Li s + 73 -1.535410 5 Li s 103 -1.276235 6 Li px - Vector 60 Occ=0.000000D+00 E= 9.506059D-02 - MO Center= -2.3D-01, -1.3D+00, -3.8D-01, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 9.038870D-02 + MO Center= -2.4D-01, -1.5D+00, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.553907 4 H s 33 5.395236 2 H s - 127 -3.876941 7 Li s 69 3.720206 5 Li s - 73 -1.766062 5 Li s 13 1.523497 1 Li pz - 11 -1.483938 1 Li px 131 1.428230 7 Li s - 128 -1.113139 7 Li px 72 1.018627 5 Li pz + 33 10.365128 2 H s 53 -10.298013 4 H s + 69 8.935598 5 Li s 127 -8.705236 7 Li s + 13 4.500678 1 Li pz 11 -4.235371 1 Li px + 95 2.259829 6 Li px 97 -2.253713 6 Li pz + 130 2.217893 7 Li pz 72 2.162005 5 Li pz - Vector 61 Occ=0.000000D+00 E= 1.000541D-01 - MO Center= 1.7D-01, 3.3D-01, 1.9D-01, r^2= 1.9D+01 + Vector 61 Occ=0.000000D+00 E= 9.779494D-02 + MO Center= -6.1D-01, -1.4D+00, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.756636 6 Li s 150 -2.503403 8 H s - 10 -2.324886 1 Li s 43 2.242922 3 H s - 98 2.167980 6 Li s 14 -1.746143 1 Li s - 149 1.433990 8 H s 42 -1.294141 3 H s - 73 -1.070560 5 Li s 32 1.018977 2 H s + 145 -0.844315 7 Li dyz 84 0.820921 5 Li dxy + 127 -0.640057 7 Li s 69 0.615600 5 Li s + 33 0.573876 2 H s 53 -0.554746 4 H s + 28 0.535421 1 Li dyz 25 -0.490367 1 Li dxy + 13 0.413810 1 Li pz 116 -0.397910 6 Li dyz - Vector 62 Occ=0.000000D+00 E= 1.072262D-01 - MO Center= -6.2D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 + Vector 62 Occ=0.000000D+00 E= 9.922609D-02 + MO Center= 1.5D-01, 4.4D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.363545 4 H s 127 -6.053423 7 Li s - 69 5.971515 5 Li s 33 5.866580 2 H s - 13 3.327218 1 Li pz 11 -3.173986 1 Li px - 131 3.057111 7 Li s 73 -2.916284 5 Li s - 97 -1.410327 6 Li pz 128 -1.396063 7 Li px + 102 6.204305 6 Li s 14 -5.056232 1 Li s + 150 -2.682209 8 H s 43 2.647406 3 H s + 10 -1.818859 1 Li s 149 1.463338 8 H s + 42 -1.450101 3 H s 98 1.314177 6 Li s + 103 -0.843945 6 Li px 17 -0.836413 1 Li pz - Vector 63 Occ=0.000000D+00 E= 1.253291D-01 - MO Center= -3.0D-02, -1.3D+00, -1.4D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.229106D-01 + MO Center= 1.3D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.488419 4 H s 33 4.404660 2 H s - 10 -2.651415 1 Li s 94 -2.064386 6 Li s - 97 1.557047 6 Li pz 102 -1.486717 6 Li s - 68 -1.440341 5 Li pz 98 -1.361734 6 Li s - 95 1.328222 6 Li px 124 -1.237862 7 Li px + 53 6.238691 4 H s 33 5.145314 2 H s + 10 -2.657027 1 Li s 94 -2.261403 6 Li s + 97 1.792519 6 Li pz 98 -1.794242 6 Li s + 68 -1.626204 5 Li pz 95 1.546210 6 Li px + 124 -1.364430 7 Li px 11 -1.268997 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.304471D-01 - MO Center= -3.1D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.295084D-01 + MO Center= -4.4D-01, -1.5D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.799985 2 H s 53 -5.735681 4 H s - 95 1.477441 6 Li px 13 -1.393747 1 Li pz - 124 -1.283722 7 Li px 123 -1.269762 7 Li s - 97 -1.212521 6 Li pz 11 1.178621 1 Li px - 65 1.087177 5 Li s 68 1.027954 5 Li pz + 33 6.983484 2 H s 53 -5.125350 4 H s + 95 1.478230 6 Li px 13 -1.469566 1 Li pz + 123 -1.278265 7 Li s 124 -1.267024 7 Li px + 11 1.089382 1 Li px 97 -1.058413 6 Li pz + 65 0.951438 5 Li s 32 0.927139 2 H s - Vector 65 Occ=0.000000D+00 E= 1.406994D-01 - MO Center= -6.8D-01, -1.5D+00, -6.4D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.410453D-01 + MO Center= -6.9D-01, -1.5D+00, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.250204 1 Li s 53 2.545585 4 H s - 33 2.509624 2 H s 10 -1.605349 1 Li s - 73 -1.330950 5 Li s 131 -1.259330 7 Li s - 98 -1.015037 6 Li s 127 -0.627547 7 Li s - 69 -0.581467 5 Li s 11 -0.575470 1 Li px + 53 3.218928 4 H s 14 2.892303 1 Li s + 33 2.730397 2 H s 10 -2.040957 1 Li s + 102 -1.753779 6 Li s 98 -0.850532 6 Li s + 13 -0.821639 1 Li pz 94 -0.772014 6 Li s + 11 -0.756498 1 Li px 69 -0.702979 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.536918D-01 - MO Center= -7.1D-01, -1.3D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.505306D-01 + MO Center= -6.0D-01, -1.4D+00, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.503451 6 Li s 33 -1.820122 2 H s - 53 -1.691381 4 H s 98 1.668304 6 Li s - 73 -1.487467 5 Li s 131 -1.467232 7 Li s - 145 -0.876768 7 Li dyz 84 -0.856061 5 Li dxy - 10 -0.772386 1 Li s 103 -0.559477 6 Li px + 102 2.257250 6 Li s 84 -1.112373 5 Li dxy + 145 -1.079170 7 Li dyz 73 -0.899711 5 Li s + 131 -0.900705 7 Li s 25 0.471156 1 Li dxy + 28 0.446434 1 Li dyz 103 -0.388068 6 Li px + 87 -0.384786 5 Li dyz 142 -0.384847 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.784314D-01 - MO Center= -3.4D-01, -1.2D+00, -4.3D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.740003D-01 + MO Center= -2.7D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.392712 6 Li s 14 -2.981238 1 Li s - 98 -1.278769 6 Li s 10 1.056879 1 Li s - 87 -0.984294 5 Li dyz 142 -0.928019 7 Li dxy - 53 0.897950 4 H s 33 0.855507 2 H s - 103 -0.749801 6 Li px 105 -0.743744 6 Li pz + 102 2.468601 6 Li s 87 -1.078651 5 Li dyz + 131 -0.978707 7 Li s 73 -0.967887 5 Li s + 142 -0.971600 7 Li dxy 145 0.724694 7 Li dyz + 84 0.658689 5 Li dxy 116 -0.619674 6 Li dyz + 113 -0.515246 6 Li dxy 100 0.461071 6 Li py - Vector 68 Occ=0.000000D+00 E= 1.862327D-01 - MO Center= 1.1D-01, -1.1D+00, 2.4D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.853439D-01 + MO Center= 1.6D-01, -1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.026804 6 Li dxy 116 -1.012594 6 Li dyz - 142 0.791335 7 Li dxy 87 -0.712597 5 Li dyz - 33 0.586995 2 H s 53 -0.585451 4 H s - 32 0.492351 2 H s 52 -0.469068 4 H s - 84 -0.392474 5 Li dxy 145 0.380620 7 Li dyz + 113 1.110865 6 Li dxy 116 -1.061208 6 Li dyz + 142 0.913463 7 Li dxy 87 -0.772266 5 Li dyz + 84 -0.417521 5 Li dxy 145 0.343277 7 Li dyz + 25 -0.274118 1 Li dxy 28 0.236516 1 Li dyz + 129 0.174700 7 Li py 102 -0.165262 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.023251D-01 - MO Center= -1.2D-01, -1.3D+00, -2.0D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 1.973466D-01 + MO Center= -2.7D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.608397 2 H s 53 2.595889 4 H s - 69 -2.513321 5 Li s 127 -2.389904 7 Li s - 94 -1.732010 6 Li s 10 1.382586 1 Li s - 114 1.100648 6 Li dxz 85 1.046590 5 Li dxz - 97 1.019201 6 Li pz 95 1.013175 6 Li px + 14 2.131249 1 Li s 127 -1.899932 7 Li s + 98 1.801628 6 Li s 69 -1.763381 5 Li s + 143 1.133008 7 Li dxz 85 1.092444 5 Li dxz + 99 -0.992170 6 Li px 94 -0.975481 6 Li s + 101 -0.966211 6 Li pz 130 0.867554 7 Li pz - Vector 70 Occ=0.000000D+00 E= 2.152068D-01 - MO Center= -2.5D-01, -1.5D+00, -3.4D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.121848D-01 + MO Center= -6.4D-02, -1.4D+00, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.443745 4 H s 33 11.200112 2 H s - 98 -10.045066 6 Li s 14 -4.383766 1 Li s - 102 3.616369 6 Li s 94 -3.398932 6 Li s - 6 -2.701485 1 Li s 65 -2.318963 5 Li s - 123 -2.295960 7 Li s 127 -2.162651 7 Li s + 33 12.783416 2 H s 53 11.351872 4 H s + 98 -10.825683 6 Li s 94 -3.960052 6 Li s + 102 3.848726 6 Li s 6 -2.964294 1 Li s + 123 -2.637801 7 Li s 32 2.598505 2 H s + 124 -2.468673 7 Li px 14 -2.332368 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.250595D-01 - MO Center= 4.3D-01, -1.1D+00, 4.0D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.212474D-01 + MO Center= 2.5D-01, -1.3D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.234884 1 Li s 98 -5.069162 6 Li s - 73 -2.768002 5 Li s 131 -2.134776 7 Li s - 53 2.109624 4 H s 33 2.011441 2 H s - 52 1.514038 4 H s 127 1.389147 7 Li s - 99 1.274523 6 Li px 32 1.239990 2 H s + 14 5.302154 1 Li s 131 -2.215521 7 Li s + 69 2.133174 5 Li s 127 2.039697 7 Li s + 53 -1.984220 4 H s 33 -1.948821 2 H s + 73 -1.724631 5 Li s 102 -1.493501 6 Li s + 98 -1.472462 6 Li s 115 1.292572 6 Li dyy - Vector 72 Occ=0.000000D+00 E= 2.297783D-01 - MO Center= -7.2D-01, -1.5D+00, -5.9D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.286214D-01 + MO Center= -6.6D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.197556 7 Li s 73 -6.422584 5 Li s - 17 -4.361142 1 Li pz 15 4.130984 1 Li px - 134 -1.361166 7 Li pz 69 -1.278247 5 Li s - 74 1.246999 5 Li px 127 1.181788 7 Li s - 32 -1.111503 2 H s 14 -0.965147 1 Li s + 73 8.271650 5 Li s 131 -7.995280 7 Li s + 15 -4.848405 1 Li px 17 4.839903 1 Li pz + 53 2.128766 4 H s 74 -1.580396 5 Li px + 134 1.568725 7 Li pz 33 -1.412716 2 H s + 127 -0.989326 7 Li s 101 0.896950 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.420774D-01 - MO Center= -4.4D-01, -1.3D+00, -4.5D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.374741D-01 + MO Center= -4.6D-01, -1.4D+00, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.189550 4 H s 33 4.909251 2 H s - 69 2.501630 5 Li s 127 -2.499329 7 Li s - 52 -1.798040 4 H s 32 1.605880 2 H s - 68 1.265797 5 Li pz 97 -1.245174 6 Li pz - 95 1.192685 6 Li px 124 -1.169884 7 Li px + 53 5.169840 4 H s 33 -4.353771 2 H s + 69 -2.579325 5 Li s 127 2.535278 7 Li s + 17 -2.068922 1 Li pz 15 1.959022 1 Li px + 73 -1.830863 5 Li s 131 1.747781 7 Li s + 52 1.684711 4 H s 32 -1.597539 2 H s - Vector 74 Occ=0.000000D+00 E= 2.612773D-01 - MO Center= -8.3D-01, -1.7D+00, -4.9D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.630056D-01 + MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.902893 2 H s 53 -4.197126 4 H s - 32 3.517757 2 H s 52 -2.666277 4 H s - 95 1.885506 6 Li px 124 -1.662126 7 Li px - 97 -1.593928 6 Li pz 123 -1.352523 7 Li s - 9 -1.327177 1 Li pz 68 1.271800 5 Li pz + 102 2.164766 6 Li s 28 -1.473133 1 Li dyz + 25 -1.462804 1 Li dxy 113 -1.396243 6 Li dxy + 116 -1.393941 6 Li dyz 14 -0.894464 1 Li s + 8 -0.715023 1 Li py 73 -0.643714 5 Li s + 131 -0.609358 7 Li s 32 -0.599288 2 H s - Vector 75 Occ=0.000000D+00 E= 2.624781D-01 - MO Center= -6.3D-02, -1.5D+00, -3.6D-01, r^2= 9.6D+00 + Vector 75 Occ=0.000000D+00 E= 2.702775D-01 + MO Center= -8.8D-01, -1.7D+00, -9.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.835449 6 Li s 53 -2.583098 4 H s - 14 -2.356765 1 Li s 52 -1.916173 4 H s - 113 -1.293024 6 Li dxy 25 -1.179686 1 Li dxy - 116 -0.967029 6 Li dyz 68 0.945929 5 Li pz - 7 0.909717 1 Li px 27 -0.831160 1 Li dyy + 33 3.263820 2 H s 53 -3.158882 4 H s + 32 2.203067 2 H s 52 -2.107337 4 H s + 25 -1.277543 1 Li dxy 28 1.253895 1 Li dyz + 97 -1.208839 6 Li pz 95 1.141114 6 Li px + 9 -1.035024 1 Li pz 84 -1.006682 5 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.892389D-01 - MO Center= -3.6D-01, -1.4D+00, -4.6D-01, r^2= 1.7D+01 + Vector 76 Occ=0.000000D+00 E= 2.791320D-01 + MO Center= -7.8D-01, -1.4D+00, -7.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.188199 4 H s 33 5.515020 2 H s - 52 4.896968 4 H s 10 -4.808677 1 Li s - 32 4.442530 2 H s 94 -4.036509 6 Li s - 65 -2.972957 5 Li s 68 -2.891894 5 Li pz - 123 -2.735643 7 Li s 124 -2.635749 7 Li px + 33 6.528127 2 H s 53 -6.070398 4 H s + 32 4.337161 2 H s 52 -3.931500 4 H s + 131 -3.057784 7 Li s 73 2.816884 5 Li s + 97 -2.284920 6 Li pz 9 -2.195479 1 Li pz + 95 2.195609 6 Li px 124 -1.968082 7 Li px - Vector 77 Occ=0.000000D+00 E= 2.932680D-01 - MO Center= -8.3D-01, -1.5D+00, -7.3D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 2.886436D-01 + MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.702807 2 H s 53 -5.918402 4 H s - 32 4.370822 2 H s 52 -3.730835 4 H s - 95 2.675894 6 Li px 73 2.485496 5 Li s - 124 -2.244302 7 Li px 131 -2.178027 7 Li s - 97 -2.037332 6 Li pz 68 1.814828 5 Li pz + 33 5.379593 2 H s 32 4.753098 2 H s + 53 4.600850 4 H s 10 -4.494269 1 Li s + 94 -4.351362 6 Li s 52 4.159605 4 H s + 123 -2.772242 7 Li s 95 2.690700 6 Li px + 124 -2.658532 7 Li px 65 -2.378627 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.023146D-01 - MO Center= 9.2D-02, -1.0D+00, 1.5D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.970180D-01 + MO Center= 7.6D-03, -1.2D+00, -7.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.226488 1 Li s 102 -10.562538 6 Li s - 10 -4.603819 1 Li s 94 4.597243 6 Li s - 6 -4.187711 1 Li s 97 -3.990514 6 Li pz - 9 -3.889832 1 Li pz 95 -3.671028 6 Li px - 7 -3.567646 1 Li px 131 -3.484888 7 Li s + 14 17.100469 1 Li s 102 -11.686356 6 Li s + 10 -5.050428 1 Li s 6 -4.571128 1 Li s + 7 -4.188456 1 Li px 94 4.079687 6 Li s + 9 -4.004198 1 Li pz 95 -3.771025 6 Li px + 97 -3.702599 6 Li pz 114 3.080133 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.129209D-01 - MO Center= -4.2D-01, -1.5D+00, -4.7D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.143332D-01 + MO Center= -4.2D-01, -1.5D+00, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.601977 4 H s 33 8.369400 2 H s - 69 5.590331 5 Li s 127 -5.524238 7 Li s - 32 4.816989 2 H s 52 -4.751535 4 H s - 73 -4.332411 5 Li s 131 4.101470 7 Li s - 65 3.808232 5 Li s 123 -3.683876 7 Li s + 53 -10.617377 4 H s 33 10.150187 2 H s + 69 6.580386 5 Li s 127 -6.315860 7 Li s + 52 -5.724593 4 H s 32 5.348354 2 H s + 65 4.184425 5 Li s 68 3.978592 5 Li pz + 123 -3.948568 7 Li s 97 -3.840026 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.415389D-01 - MO Center= -3.4D-01, 2.4D-02, -2.8D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.401751D-01 + MO Center= -4.3D-01, -2.0D-01, -5.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.867600 1 Li s 131 -4.754886 7 Li s - 73 -4.521986 5 Li s 53 -3.267080 4 H s - 123 3.246412 7 Li s 65 3.221930 5 Li s - 10 -3.023817 1 Li s 33 -3.034148 2 H s - 69 2.944424 5 Li s 127 2.882489 7 Li s + 14 10.378755 1 Li s 73 -5.301996 5 Li s + 131 -4.934569 7 Li s 53 -4.105429 4 H s + 33 -3.827113 2 H s 65 3.568807 5 Li s + 69 3.341908 5 Li s 123 3.352002 7 Li s + 127 3.082402 7 Li s 10 -2.993557 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.598285D-01 - MO Center= -5.4D-01, -9.2D-01, -5.7D-01, r^2= 1.5D+01 + Vector 81 Occ=0.000000D+00 E= 3.566138D-01 + MO Center= 2.2D-01, 7.3D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.407899 6 Li s 53 3.222169 4 H s - 131 3.114052 7 Li s 33 3.029898 2 H s - 14 -2.767769 1 Li s 73 2.602171 5 Li s - 10 1.896753 1 Li s 6 1.883748 1 Li s - 127 -1.642703 7 Li s 69 -1.580831 5 Li s + 102 7.167248 6 Li s 73 -3.416359 5 Li s + 131 -3.234539 7 Li s 10 -2.112804 1 Li s + 94 -1.593811 6 Li s 6 -1.501208 1 Li s + 127 1.171022 7 Li s 103 -1.146217 6 Li px + 33 -1.131546 2 H s 26 1.107559 1 Li dxz - Vector 82 Occ=0.000000D+00 E= 3.641913D-01 - MO Center= 5.0D-02, 1.9D+00, 1.5D-01, r^2= 2.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.617854D-01 + MO Center= -6.2D-01, -3.1D-01, -6.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.043472 6 Li s 131 -5.963458 7 Li s - 73 -5.524949 5 Li s 53 3.168656 4 H s - 33 2.993939 2 H s 98 -2.945114 6 Li s - 14 -2.910414 1 Li s 103 -2.544423 6 Li px - 105 -2.457944 6 Li pz 26 1.486602 1 Li dxz + 102 9.200157 6 Li s 33 4.072116 2 H s + 53 4.003658 4 H s 131 -3.483747 7 Li s + 73 -2.836131 5 Li s 14 -2.616897 1 Li s + 98 -2.290299 6 Li s 103 -1.633038 6 Li px + 105 -1.581925 6 Li pz 95 1.146445 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.757441D-01 - MO Center= -4.3D-01, -1.3D+00, -2.3D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.751488D-01 + MO Center= -1.5D-01, -1.1D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.543860 1 Li s 131 -4.467306 7 Li s - 73 -3.771726 5 Li s 94 -3.081927 6 Li s - 98 -2.102262 6 Li s 102 1.817375 6 Li s - 115 1.406798 6 Li dyy 117 1.149734 6 Li dzz - 126 -1.131175 7 Li pz 112 1.062828 6 Li dxx + 14 5.806657 1 Li s 131 -4.791870 7 Li s + 73 -4.728877 5 Li s 102 3.890760 6 Li s + 94 -3.245929 6 Li s 98 -2.193883 6 Li s + 115 1.685247 6 Li dyy 112 1.283398 6 Li dxx + 117 1.260881 6 Li dzz 26 1.209881 1 Li dxz - Vector 84 Occ=0.000000D+00 E= 3.806491D-01 - MO Center= -1.7D-01, -1.2D+00, -4.3D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.828601D-01 + MO Center= -1.2D-01, -1.4D+00, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.567228 5 Li s 131 -11.187621 7 Li s - 53 -4.848954 4 H s 17 4.719530 1 Li pz - 15 -4.602607 1 Li px 33 4.579738 2 H s - 65 -2.639382 5 Li s 123 2.533492 7 Li s - 88 2.055822 5 Li dzz 52 -1.997382 4 H s + 73 11.985851 5 Li s 131 -11.920806 7 Li s + 53 -5.291990 4 H s 15 -5.174369 1 Li px + 17 5.160606 1 Li pz 33 5.100300 2 H s + 123 2.589951 7 Li s 65 -2.483583 5 Li s + 32 2.174567 2 H s 52 -2.078247 4 H s - Vector 85 Occ=0.000000D+00 E= 3.890841D-01 - MO Center= 1.9D-01, -7.7D-01, 1.1D-01, r^2= 1.3D+01 + Vector 85 Occ=0.000000D+00 E= 3.865840D-01 + MO Center= -5.3D-01, -1.4D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.158837 1 Li s 96 0.986520 6 Li py - 92 -0.896396 6 Li py 33 0.797936 2 H s - 100 -0.638713 6 Li py 102 -0.637020 6 Li s - 126 -0.640025 7 Li pz 66 -0.633679 5 Li px - 52 -0.585235 4 H s 67 0.488863 5 Li py + 14 3.525574 1 Li s 102 -2.413927 6 Li s + 126 -1.242638 7 Li pz 131 -1.174286 7 Li s + 66 -1.147962 5 Li px 17 1.113219 1 Li pz + 33 1.064972 2 H s 53 0.916377 4 H s + 94 0.757091 6 Li s 70 0.713173 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.902963D-01 - MO Center= 1.1D-01, -1.2D+00, -8.4D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.884415D-01 + MO Center= 2.8D-01, -6.2D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.256332 6 Li s 14 3.102357 1 Li s - 33 1.344481 2 H s 94 1.063625 6 Li s - 66 -0.974954 5 Li px 17 0.807232 1 Li pz - 126 -0.749099 7 Li pz 15 0.744296 1 Li px - 105 0.737192 6 Li pz 13 -0.675849 1 Li pz + 102 3.375663 6 Li s 14 -1.806502 1 Li s + 96 1.099860 6 Li py 73 -1.072195 5 Li s + 92 -0.867910 6 Li py 105 -0.670100 6 Li pz + 94 -0.659566 6 Li s 100 -0.628072 6 Li py + 103 -0.624887 6 Li px 125 0.602516 7 Li py - Vector 87 Occ=0.000000D+00 E= 3.931286D-01 - MO Center= -3.2D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.906630D-01 + MO Center= 3.2D-02, -1.3D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.528354 4 H s 33 -2.253801 2 H s - 131 1.867185 7 Li s 73 -1.647921 5 Li s - 11 -0.921518 1 Li px 15 0.844862 1 Li px - 141 0.803156 7 Li dxx 102 -0.758668 6 Li s - 31 -0.742823 2 H s 99 -0.738518 6 Li px + 33 3.206126 2 H s 53 -2.447819 4 H s + 131 -2.082812 7 Li s 73 1.755358 5 Li s + 141 -0.908618 7 Li dxx 13 -0.897956 1 Li pz + 11 0.832433 1 Li px 88 0.789436 5 Li dzz + 99 0.740850 6 Li px 31 0.722294 2 H s - Vector 88 Occ=0.000000D+00 E= 4.064435D-01 - MO Center= 4.6D-01, -1.2D+00, -5.9D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.075972D-01 + MO Center= -3.6D-02, -1.3D+00, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.391029 4 H s 33 3.194933 2 H s - 95 2.074760 6 Li px 26 2.015678 1 Li dxz - 97 1.992552 6 Li pz 112 -1.769296 6 Li dxx - 117 -1.775009 6 Li dzz 7 1.664045 1 Li px - 9 1.512528 1 Li pz 98 -1.464121 6 Li s + 33 3.184133 2 H s 53 2.995626 4 H s + 26 2.550440 1 Li dxz 95 2.307186 6 Li px + 97 2.173196 6 Li pz 112 -1.960838 6 Li dxx + 117 -1.918648 6 Li dzz 7 1.907580 1 Li px + 9 1.858787 1 Li pz 114 -1.821314 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.078554D-01 - MO Center= -1.2D+00, -1.2D+00, -1.6D-01, r^2= 1.6D+01 + Vector 89 Occ=0.000000D+00 E= 4.103412D-01 + MO Center= -1.1D+00, -1.4D+00, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.105431 4 H s 125 1.105537 7 Li py - 67 -0.942692 5 Li py 97 0.927625 6 Li pz - 121 -0.892741 7 Li py 129 -0.736442 7 Li py - 63 0.714647 5 Li py 69 -0.707886 5 Li s - 52 0.694493 4 H s 73 -0.620883 5 Li s + 125 1.228691 7 Li py 67 -1.021730 5 Li py + 121 -0.960374 7 Li py 63 0.797698 5 Li py + 129 -0.744698 7 Li py 33 -0.737817 2 H s + 71 0.595700 5 Li py 95 -0.579877 6 Li px + 28 -0.503332 1 Li dyz 25 0.438945 1 Li dxy - Vector 90 Occ=0.000000D+00 E= 4.149819D-01 - MO Center= 8.9D-02, -1.3D+00, 2.2D-01, r^2= 1.2D+01 + Vector 90 Occ=0.000000D+00 E= 4.104812D-01 + MO Center= 4.5D-01, -1.4D+00, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.156236 6 Li s 26 -2.598070 1 Li dxz - 53 -2.511423 4 H s 33 -2.275255 2 H s - 97 -2.030267 6 Li pz 7 -1.983277 1 Li px - 95 -1.958760 6 Li px 117 1.907961 6 Li dzz - 112 1.892574 6 Li dxx 9 -1.864598 1 Li pz + 33 2.756777 2 H s 53 2.605572 4 H s + 26 2.448577 1 Li dxz 95 2.037071 6 Li px + 97 1.965450 6 Li pz 7 1.793293 1 Li px + 112 -1.781774 6 Li dxx 9 1.754031 1 Li pz + 117 -1.756385 6 Li dzz 114 -1.696077 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.291665D-01 - MO Center= -4.3D-01, -1.4D+00, -2.1D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.304333D-01 + MO Center= -2.3D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.835648 2 H s 53 -4.260597 4 H s - 95 2.946337 6 Li px 32 2.820617 2 H s - 73 -2.679422 5 Li s 97 -2.672690 6 Li pz - 131 2.662467 7 Li s 52 -2.545395 4 H s - 127 -1.856591 7 Li s 69 1.776464 5 Li s + 33 5.876856 2 H s 53 -5.434297 4 H s + 32 3.204814 2 H s 97 -3.206961 6 Li pz + 73 -3.062817 5 Li s 95 3.028695 6 Li px + 52 -2.979052 4 H s 131 2.936854 7 Li s + 69 2.719853 5 Li s 127 -2.686021 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.477321D-01 - MO Center= -9.6D-01, -1.4D+00, -9.5D-01, r^2= 9.6D+00 + Vector 92 Occ=0.000000D+00 E= 4.508960D-01 + MO Center= -7.7D-01, -8.0D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.881170 4 H s 33 3.378498 2 H s - 26 -2.304093 1 Li dxz 98 -2.248824 6 Li s - 68 -1.767772 5 Li pz 124 -1.696777 7 Li px - 102 1.592991 6 Li s 88 -1.565402 5 Li dzz - 141 -1.524302 7 Li dxx 52 1.506807 4 H s + 53 4.567975 4 H s 33 4.419551 2 H s + 26 -2.786999 1 Li dxz 98 -2.658200 6 Li s + 68 -2.219756 5 Li pz 102 2.209606 6 Li s + 124 -2.072327 7 Li px 88 -2.026608 5 Li dzz + 141 -1.896625 7 Li dxx 83 -1.826348 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.551146D-01 - MO Center= -7.6D-01, -1.5D+00, -7.0D-01, r^2= 1.5D+01 + Vector 93 Occ=0.000000D+00 E= 4.552614D-01 + MO Center= -8.0D-01, -1.7D+00, -9.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.221487 4 H s 33 5.437218 2 H s - 98 -3.795029 6 Li s 26 -3.263215 1 Li dxz - 68 -3.096155 5 Li pz 124 -2.982736 7 Li px - 88 -2.769341 5 Li dzz 52 2.748958 4 H s - 141 -2.711157 7 Li dxx 146 -2.306973 7 Li dzz + 53 5.520967 4 H s 33 5.419281 2 H s + 98 -3.687776 6 Li s 26 -2.977485 1 Li dxz + 68 -2.623477 5 Li pz 124 -2.477348 7 Li px + 88 -2.374721 5 Li dzz 141 -2.244161 7 Li dxx + 83 -2.083922 5 Li dxx 146 -1.985057 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.588712D-01 - MO Center= 8.1D-01, 4.1D+00, 8.4D-01, r^2= 3.0D+00 + Vector 94 Occ=0.000000D+00 E= 4.632118D-01 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.120682 7 Li s 73 1.959515 5 Li s - 53 0.692570 4 H s 15 -0.625131 1 Li px - 17 0.603952 1 Li pz 33 0.411336 2 H s - 47 -0.403996 3 H px 49 0.403947 3 H pz - 154 -0.402657 8 H px 156 0.401966 8 H pz + 52 -1.452008 4 H s 9 -1.417498 1 Li pz + 7 1.349337 1 Li px 32 1.349251 2 H s + 13 0.962477 1 Li pz 11 -0.940717 1 Li px + 69 0.718465 5 Li s 127 -0.689933 7 Li s + 131 -0.595467 7 Li s 73 0.543982 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.769920D-01 - MO Center= -8.5D-01, -1.7D+00, -9.7D-01, r^2= 8.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.727254D-01 + MO Center= -7.9D-01, -8.3D-01, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.510866 7 Li s 73 -5.399700 5 Li s - 32 5.164088 2 H s 52 -4.913712 4 H s - 7 4.150421 1 Li px 127 -3.821394 7 Li s - 9 -3.798643 1 Li pz 33 3.808683 2 H s - 69 3.572918 5 Li s 53 -3.270235 4 H s + 73 6.858598 5 Li s 131 -6.776474 7 Li s + 52 4.917476 4 H s 32 -4.856776 2 H s + 33 -4.347927 2 H s 69 -4.314277 5 Li s + 127 4.261937 7 Li s 53 4.215148 4 H s + 9 3.958591 1 Li pz 7 -3.610829 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.926431D-01 - MO Center= -5.4D-01, -9.8D-01, -4.4D-01, r^2= 1.3D+01 + Vector 96 Occ=0.000000D+00 E= 4.930364D-01 + MO Center= -4.8D-01, -1.0D+00, -5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.732626 1 Li dzz 24 3.563637 1 Li dxx - 9 3.283509 1 Li pz 102 2.982052 6 Li s - 97 2.705789 6 Li pz 32 -2.615460 2 H s - 7 2.601468 1 Li px 95 2.311689 6 Li px - 6 -2.106066 1 Li s 114 -1.993267 6 Li dxz + 24 3.832893 1 Li dxx 29 3.804867 1 Li dzz + 7 3.420479 1 Li px 9 3.205520 1 Li pz + 95 2.913831 6 Li px 102 2.742469 6 Li s + 97 2.634572 6 Li pz 52 -2.335621 4 H s + 114 -2.287628 6 Li dxz 112 -2.192596 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 5.057010D-01 - MO Center= 6.7D-01, 3.2D+00, 7.0D-01, r^2= 1.0D+01 + Vector 97 Occ=0.000000D+00 E= 4.974114D-01 + MO Center= 6.1D-01, 3.0D+00, 6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.344058 6 Li s 53 -6.030613 4 H s - 33 -5.622196 2 H s 52 -1.936949 4 H s - 32 -1.871557 2 H s 94 1.837220 6 Li s - 99 -1.761737 6 Li px 101 -1.729255 6 Li pz - 68 1.676067 5 Li pz 124 1.645491 7 Li px + 98 5.118167 6 Li s 53 -4.577145 4 H s + 33 -4.551702 2 H s 94 2.094534 6 Li s + 68 1.538895 5 Li pz 124 1.512978 7 Li px + 88 1.426220 5 Li dzz 141 1.423236 7 Li dxx + 99 -1.412595 6 Li px 101 -1.400110 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.318845D-01 + MO Center= 7.0D-01, 3.6D+00, 6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.518565 4 H s 33 3.492631 2 H s + 42 3.390738 3 H s 149 -3.361611 8 H s + 102 -3.338539 6 Li s 98 -3.132191 6 Li s + 14 2.977213 1 Li s 150 2.730510 8 H s + 43 -2.652741 3 H s 32 2.175906 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.334795D-01 + MO Center= -3.4D-01, -1.4D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.713399 5 Li s 131 -2.649372 7 Li s + 123 -2.410199 7 Li s 9 -2.378511 1 Li pz + 65 2.371799 5 Li s 68 -2.268414 5 Li pz + 88 -2.271497 5 Li dzz 124 2.263958 7 Li px + 141 2.263296 7 Li dxx 7 2.215449 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.394205D-01 + MO Center= 1.8D-01, -3.1D-01, 1.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.770351 4 H s 33 7.532513 2 H s + 52 5.290636 4 H s 32 5.037024 2 H s + 102 4.981283 6 Li s 98 -4.902916 6 Li s + 14 -3.065238 1 Li s 117 -3.064365 6 Li dzz + 112 -3.021706 6 Li dxx 97 2.844061 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 6.159768D-01 + MO Center= 1.5D-01, -1.5D+00, -1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.781773 4 H s 32 8.473640 2 H s + 97 -3.444038 6 Li pz 95 3.243699 6 Li px + 68 2.833758 5 Li pz 65 2.782208 5 Li s + 123 -2.774339 7 Li s 33 2.585393 2 H s + 124 -2.551583 7 Li px 53 -2.399420 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.334008D-01 + MO Center= -7.7D-02, -1.5D+00, 7.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.158757 2 H s 52 7.499667 4 H s + 94 -5.633826 6 Li s 6 -3.503392 1 Li s + 124 -3.375140 7 Li px 68 -3.297327 5 Li pz + 95 2.892416 6 Li px 33 2.792807 2 H s + 97 2.725541 6 Li pz 53 2.522256 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.662140D-01 + MO Center= -4.4D-02, -1.3D+00, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.715262 2 H s 52 -1.618678 4 H s + 38 0.826914 2 H py 58 -0.806837 4 H py + 95 0.666558 6 Li px 97 -0.656416 6 Li pz + 123 -0.628090 7 Li s 33 0.598273 2 H s + 65 0.583230 5 Li s 53 -0.564638 4 H s + + Vector 104 Occ=0.000000D+00 E= 7.007454D-01 + MO Center= 2.0D-03, -1.3D+00, -7.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848071 4 H py 38 0.828338 2 H py + 52 0.812494 4 H s 32 0.764382 2 H s + 94 -0.713329 6 Li s 14 -0.557716 1 Li s + 102 0.488496 6 Li s 87 -0.459479 5 Li dyz + 142 -0.437753 7 Li dxy 97 0.345948 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.610592D-01 + MO Center= -3.9D-01, -1.5D+00, -4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.168535 2 H s 52 -2.766737 4 H s + 7 1.720532 1 Li px 9 -1.707583 1 Li pz + 24 1.444925 1 Li dxx 29 -1.294309 1 Li dzz + 95 1.018589 6 Li px 33 0.921255 2 H s + 57 0.881800 4 H px 39 -0.853164 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.033910D-01 + MO Center= 1.9D-01, -1.4D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.214837 2 H s 32 1.086710 2 H s + 95 1.072848 6 Li px 117 1.048944 6 Li dzz + 53 -1.041593 4 H s 112 -1.023103 6 Li dxx + 97 -0.982588 6 Li pz 52 -0.899160 4 H s + 59 -0.817776 4 H pz 37 0.810243 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.221856D-01 + MO Center= -8.4D-02, -6.3D-01, -1.2D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.527191 1 Li s 52 -2.230828 4 H s + 32 -2.185457 2 H s 33 1.544709 2 H s + 53 1.486156 4 H s 14 -1.357887 1 Li s + 98 -1.332756 6 Li s 102 1.292052 6 Li s + 7 1.143833 1 Li px 9 1.137581 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307673D-01 + MO Center= 6.8D-01, 3.8D+00, 6.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.566092 6 Li s 98 -1.629812 6 Li s + 33 1.425919 2 H s 53 1.407084 4 H s + 6 0.986830 1 Li s 131 -0.933841 7 Li s + 52 -0.839347 4 H s 73 -0.843320 5 Li s + 32 -0.829947 2 H s 148 -0.708708 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.523530D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.843897 3 H px 49 -0.846327 3 H pz + 154 -0.844185 8 H px 156 0.846427 8 H pz + 33 0.227658 2 H s 32 0.213627 2 H s + 53 -0.204089 4 H s 52 -0.199813 4 H s + 73 -0.183546 5 Li s 131 0.175189 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.531060D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183397 3 H py 155 -1.183240 8 H py + 102 -0.530770 6 Li s 131 0.351916 7 Li s + 73 0.341667 5 Li s 94 -0.321392 6 Li s + 32 0.299355 2 H s 52 0.281061 4 H s + 10 0.198143 1 Li s 14 -0.176036 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.852944D-01 + MO Center= -1.7D-01, -1.4D+00, -1.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.511402 7 Li s 65 1.479883 5 Li s + 94 -1.117153 6 Li s 33 -1.044678 2 H s + 127 1.016884 7 Li s 53 -1.005064 4 H s + 115 0.957179 6 Li dyy 69 0.915908 5 Li s + 98 -0.848604 6 Li s 37 0.691101 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.114725D+00 + MO Center= -2.9D-01, -1.4D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.830027 5 Li dxy 139 -0.771032 7 Li dyz + 81 0.754105 5 Li dyz 136 -0.734010 7 Li dxy + 110 -0.646953 6 Li dyz 107 0.584259 6 Li dxy + 84 -0.364306 5 Li dxy 137 0.345298 7 Li dxz + 145 0.340669 7 Li dyz 79 -0.294787 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.118682D+00 + MO Center= -1.2D-01, -1.4D+00, 3.7D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.836979 6 Li dxy 110 0.820973 6 Li dyz + 139 -0.711460 7 Li dyz 78 -0.702961 5 Li dxy + 136 -0.629602 7 Li dxy 81 -0.602116 5 Li dyz + 14 0.555970 1 Li s 102 -0.512872 6 Li s + 6 -0.492213 1 Li s 116 -0.408711 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.123664D+00 + MO Center= -1.2D+00, -1.4D+00, 1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.687479 6 Li s 98 1.531754 6 Li s + 33 -1.473355 2 H s 102 -1.445646 6 Li s + 32 -0.913587 2 H s 137 0.904161 7 Li dxz + 95 -0.850603 6 Li px 10 -0.646951 1 Li s + 140 0.632781 7 Li dzz 6 -0.614159 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.127149D+00 + MO Center= 9.6D-02, -1.4D+00, -1.3D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.346383 4 H s 33 2.161825 2 H s + 131 1.550643 7 Li s 73 -1.405088 5 Li s + 52 -1.089438 4 H s 79 0.967415 5 Li dxz + 32 0.946605 2 H s 97 -0.880598 6 Li pz + 137 -0.749630 7 Li dxz 68 0.737641 5 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.134661D+00 + MO Center= 2.1D-01, -1.4D+00, -7.0D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.040116 5 Li dxy 110 0.997378 6 Li dyz + 139 0.929942 7 Li dyz 107 0.910804 6 Li dxy + 102 0.854106 6 Li s 116 -0.609661 6 Li dyz + 113 -0.573548 6 Li dxy 84 -0.514438 5 Li dxy + 145 -0.455552 7 Li dyz 94 -0.417357 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.141962D+00 + MO Center= 1.6D-02, -1.4D+00, 2.0D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.155573 2 H s 107 0.961809 6 Li dxy + 94 -0.926426 6 Li s 139 0.923915 7 Li dyz + 78 -0.839301 5 Li dxy 110 -0.768553 6 Li dyz + 32 0.524986 2 H s 145 -0.464574 7 Li dyz + 84 0.439621 5 Li dxy 113 -0.430596 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143244D+00 + MO Center= 1.5D-02, -1.4D+00, 8.2D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.394682 6 Li s 53 -1.984901 4 H s + 115 -1.322077 6 Li dyy 14 -1.278160 1 Li s + 65 1.179585 5 Li s 98 1.171468 6 Li s + 33 -1.157940 2 H s 6 1.094272 1 Li s + 123 1.026463 7 Li s 131 0.990710 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.148041D+00 + MO Center= -2.0D-01, -1.4D+00, -1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.423529 1 Li s 14 -3.999621 1 Li s + 94 -2.651213 6 Li s 123 -2.047599 7 Li s + 65 -1.872375 5 Li s 102 1.789210 6 Li s + 27 -1.707747 1 Li dyy 10 1.674059 1 Li s + 98 -1.664328 6 Li s 73 1.214799 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.156877D+00 + MO Center= -2.7D-01, -1.4D+00, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.834800 4 H s 65 2.692955 5 Li s + 33 2.657329 2 H s 123 -2.522889 7 Li s + 52 -1.657389 4 H s 32 1.611225 2 H s + 69 1.379101 5 Li s 127 -1.235075 7 Li s + 135 0.968396 7 Li dxx 131 -0.958897 7 Li s + + Vector 121 Occ=0.000000D+00 E= 1.167956D+00 + MO Center= -6.1D-01, -1.4D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.210098 7 Li dxy 81 1.182552 5 Li dyz + 142 -0.613383 7 Li dxy 87 -0.597648 5 Li dyz + 102 0.596141 6 Li s 139 -0.581504 7 Li dyz + 78 -0.510937 5 Li dxy 98 0.500998 6 Li s + 53 -0.465116 4 H s 33 -0.457967 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.174358D+00 + MO Center= 5.1D-01, -1.3D+00, 5.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.114547 1 Li s 94 -2.191158 6 Li s + 108 1.740295 6 Li dxz 123 1.505403 7 Li s + 114 -1.484944 6 Li dxz 65 1.309802 5 Li s + 14 -1.244652 1 Li s 102 0.945158 6 Li s + 24 -0.756262 1 Li dxx 27 -0.758752 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.180298D+00 + MO Center= -1.0D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.092166 5 Li dyz 136 -1.051983 7 Li dxy + 110 0.832647 6 Li dyz 107 -0.798838 6 Li dxy + 87 -0.601151 5 Li dyz 142 0.586981 7 Li dxy + 116 -0.513183 6 Li dyz 113 0.493156 6 Li dxy + 139 0.354611 7 Li dyz 78 -0.334960 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191166D+00 + MO Center= -7.5D-01, -1.5D+00, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.470500 5 Li s 123 -2.343474 7 Li s + 69 1.863576 5 Li s 127 -1.812846 7 Li s + 73 -1.700463 5 Li s 131 1.609782 7 Li s + 13 1.197716 1 Li pz 11 -1.174452 1 Li px + 85 -0.969696 5 Li dxz 86 -0.969409 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.198475D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.303762 1 Li dyz 19 1.273293 1 Li dxy + 6 0.862239 1 Li s 28 -0.747421 1 Li dyz + 25 -0.730099 1 Li dxy 94 -0.582931 6 Li s + 27 -0.480502 1 Li dyy 20 -0.465052 1 Li dxz + 33 -0.463572 2 H s 53 -0.449052 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.205962D+00 + MO Center= -9.2D-01, -1.5D+00, -9.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.997762 6 Li s 6 -3.444686 1 Li s + 10 -1.775935 1 Li s 117 -1.736255 6 Li dzz + 112 -1.725923 6 Li dxx 115 -1.637844 6 Li dyy + 27 1.548181 1 Li dyy 65 -1.526505 5 Li s + 26 -1.483866 1 Li dxz 123 -1.389022 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244902D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.411225 1 Li dxy 22 -1.381943 1 Li dyz + 25 -0.953652 1 Li dxy 28 0.937661 1 Li dyz + 145 0.379528 7 Li dyz 84 -0.372149 5 Li dxy + 123 -0.283334 7 Li s 65 0.262421 5 Li s + 87 0.227550 5 Li dyz 142 -0.220761 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.275336D+00 + MO Center= -8.8D-01, -1.5D+00, -8.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.954944 5 Li s 131 -1.815614 7 Li s + 17 1.176832 1 Li pz 15 -1.164994 1 Li px + 33 1.093779 2 H s 123 -1.002060 7 Li s + 23 0.890985 1 Li dzz 52 0.893174 4 H s + 53 -0.855018 4 H s 18 -0.843000 1 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.327675D+00 + MO Center= -7.7D-01, -1.4D+00, -7.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.803144 5 Li s 123 4.749131 7 Li s + 14 3.997316 1 Li s 6 -3.676643 1 Li s + 94 -2.128222 6 Li s 131 -1.774071 7 Li s + 27 1.756288 1 Li dyy 73 -1.738118 5 Li s + 33 -1.546313 2 H s 26 1.461199 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.343408D+00 + MO Center= 7.8D-01, 4.5D+00, 8.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.376314 3 H s 148 -6.375263 8 H s + 47 2.792073 3 H px 49 2.786814 3 H pz + 154 2.792487 8 H px 156 2.787237 8 H pz + 14 1.508892 1 Li s 65 1.088782 5 Li s + 123 1.087527 7 Li s 149 -1.049913 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.400436D+00 + MO Center= -3.1D-01, -1.5D+00, -6.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.386087 5 Li s 123 4.717142 7 Li s + 94 -2.823255 6 Li s 83 -2.171153 5 Li dxx + 86 -2.021355 5 Li dyy 88 -1.940078 5 Li dzz + 146 -1.916111 7 Li dzz 98 -1.891584 6 Li s + 144 -1.782986 7 Li dyy 141 -1.710129 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.439333D+00 + MO Center= -2.8D-01, -1.4D+00, 7.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.529605 7 Li s 65 -8.435797 5 Li s + 146 -3.464476 7 Li dzz 141 -3.404839 7 Li dxx + 144 -3.262457 7 Li dyy 83 3.062022 5 Li dxx + 88 3.035620 5 Li dzz 86 2.875474 5 Li dyy + 135 -2.056956 7 Li dxx 82 1.832114 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.505808D+00 + MO Center= -4.5D-01, -1.5D+00, -6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.713585 5 Li s 123 12.112824 7 Li s + 6 6.908165 1 Li s 94 6.087866 6 Li s + 88 -5.112697 5 Li dzz 141 -4.855471 7 Li dxx + 33 4.592933 2 H s 53 4.584692 4 H s + 83 -4.382225 5 Li dxx 86 -4.328394 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.530615D+00 + MO Center= 7.7D-02, -1.3D+00, 8.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 18.987026 6 Li s 123 -8.564801 7 Li s + 112 -6.857978 6 Li dxx 117 -6.798266 6 Li dzz + 6 6.254130 1 Li s 115 -6.168339 6 Li dyy + 109 -3.583818 6 Li dyy 90 -3.355559 6 Li s + 111 -3.110846 6 Li dzz 106 -2.894478 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.531864D+00 + MO Center= -9.3D-02, -1.4D+00, -7.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.028050 5 Li s 123 -11.621455 7 Li s + 88 -5.009611 5 Li dzz 83 -4.706493 5 Li dxx + 94 -4.552361 6 Li s 86 -4.412498 5 Li dyy + 141 4.239526 7 Li dxx 146 3.912703 7 Li dzz + 144 3.742007 7 Li dyy 80 -2.624680 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.627036D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.562163 1 Li s 24 -7.753287 1 Li dxx + 29 -7.774949 1 Li dzz 94 -7.687781 6 Li s + 27 -6.521444 1 Li dyy 21 -3.990973 1 Li dyy + 2 -3.679625 1 Li s 112 3.446119 6 Li dxx + 117 3.463261 6 Li dzz 18 -3.282770 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250586D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.777176 6 Li s 41 -1.434781 3 H s + 148 -1.421687 8 H s 131 -1.310317 7 Li s + 73 -1.228159 5 Li s 40 1.124546 3 H s + 147 1.122499 8 H s 33 1.114852 2 H s + 53 1.084319 4 H s 42 1.038003 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368642D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.699248 3 H s 148 -3.701245 8 H s + 102 2.178365 6 Li s 42 -1.958921 3 H s + 149 1.967942 8 H s 14 -1.650157 1 Li s + 150 -1.365284 8 H s 43 1.326411 3 H s + 40 -1.098223 3 H s 147 1.100493 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.426444D+00 + MO Center= 2.3D-01, -1.4D+00, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.262314 4 H s 32 4.335209 2 H s + 51 -2.415357 4 H s 31 -1.972530 2 H s + 68 -1.719886 5 Li pz 124 -1.406940 7 Li px + 97 1.399181 6 Li pz 117 -1.333242 6 Li dzz + 50 1.303031 4 H s 88 -1.261189 5 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.441130D+00 + MO Center= -2.3D-01, -1.4D+00, 2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.282535 2 H s 52 -4.189600 4 H s + 31 -2.373989 2 H s 51 1.901744 4 H s + 95 1.672581 6 Li px 124 -1.497332 7 Li px + 97 -1.392621 6 Li pz 33 1.339514 2 H s + 30 1.297205 2 H s 68 1.173565 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233120D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.908613 6 Li s 41 -0.556950 3 H s + 148 -0.546085 8 H s 44 -0.518410 3 H px + 46 -0.517451 3 H pz 151 0.519942 8 H px + 153 0.518959 8 H pz 98 -0.420182 6 Li s + 131 -0.409822 7 Li s 73 -0.390407 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.545201D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.784510 7 Li s 73 0.775055 5 Li s + 44 0.591553 3 H px 46 -0.593258 3 H pz + 151 0.587789 8 H px 153 -0.589439 8 H pz + 17 0.287010 1 Li pz 47 -0.284308 3 H px + 49 0.285161 3 H pz 15 -0.281590 1 Li px + + Vector 143 Occ=0.000000D+00 E= 3.564185D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.297297 6 Li s 33 -1.081993 2 H s + 53 -1.055782 4 H s 45 -0.829378 3 H py + 152 -0.832550 8 H py 48 0.407598 3 H py + 155 0.407117 8 H py 99 -0.321754 6 Li px + 101 -0.320296 6 Li pz 14 0.290692 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698278D+00 + MO Center= -1.8D-02, -1.4D+00, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.884437 2 H py 55 -0.871965 4 H py + 38 -0.555933 2 H py 58 0.546175 4 H py + 32 -0.192399 2 H s 52 0.192004 4 H s + 33 -0.181624 2 H s 53 0.181617 4 H s + 113 -0.122100 6 Li dxy 116 0.120801 6 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.722788D+00 + MO Center= 1.3D-02, -1.4D+00, -4.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.887570 4 H py 35 0.875893 2 H py + 58 -0.571987 4 H py 38 -0.566402 2 H py + 52 -0.151355 4 H s 32 -0.147131 2 H s + 87 0.137388 5 Li dyz 142 0.132843 7 Li dxy + 96 0.131554 6 Li py 102 -0.114324 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.826492D+00 + MO Center= 2.1D-01, -1.4D+00, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.455798 1 Li s 54 -0.932199 4 H px + 36 -0.704953 2 H pz 57 0.699087 4 H px + 7 0.666735 1 Li px 10 -0.609283 1 Li s + 52 -0.581594 4 H s 39 0.529498 2 H pz + 9 0.494610 1 Li pz 102 0.483184 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.841301D+00 + MO Center= -2.7D-01, -1.4D+00, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.991375 2 H pz 131 0.935688 7 Li s + 73 -0.915449 5 Li s 54 -0.791993 4 H px + 39 -0.756335 2 H pz 32 0.736188 2 H s + 9 -0.687349 1 Li pz 52 -0.650139 4 H s + 57 0.601879 4 H px 17 -0.556435 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.846037D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642028 8 H px 153 0.643626 8 H pz + 44 0.638669 3 H px 46 -0.640238 3 H pz + 156 -0.466605 8 H pz 47 -0.463984 3 H px + 49 0.465121 3 H pz 154 0.465439 8 H px + 73 0.113540 5 Li s 131 -0.110527 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846722D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902432 3 H py 152 -0.897764 8 H py + 48 -0.656023 3 H py 155 0.651970 8 H py + 102 0.219837 6 Li s 131 -0.151113 7 Li s + 73 -0.120867 5 Li s 10 -0.096606 1 Li s + 32 -0.085360 2 H s 151 0.083509 8 H px + + Vector 150 Occ=0.000000D+00 E= 3.983850D+00 + MO Center= 3.6D-01, -1.4D+00, -4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.371986 5 Li s 56 -1.048558 4 H pz + 59 0.935173 4 H pz 123 -0.906894 7 Li s + 34 0.749470 2 H px 37 -0.672198 2 H px + 94 -0.528640 6 Li s 131 0.434489 7 Li s + 73 -0.416626 5 Li s 86 -0.413053 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.994869D+00 + MO Center= -3.4D-01, -1.4D+00, 4.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.726174 6 Li s 123 -1.487879 7 Li s + 65 -1.043939 5 Li s 34 0.959369 2 H px + 37 -0.868589 2 H px 115 -0.752099 6 Li dyy + 56 0.628193 4 H pz 6 0.620768 1 Li s + 117 -0.594050 6 Li dzz 59 -0.568402 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.317440D+00 + MO Center= -2.2D-01, -1.4D+00, -1.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.212616 6 Li s 123 2.948359 7 Li s + 65 2.861074 5 Li s 6 -1.489629 1 Li s + 89 -0.962201 6 Li s 33 -0.955192 2 H s + 53 -0.929674 4 H s 118 -0.857628 7 Li s + 60 -0.827394 5 Li s 90 0.762108 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.336552D+00 + MO Center= -6.8D-01, -1.5D+00, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.364041 5 Li s 123 -3.327182 7 Li s + 60 -1.141640 5 Li s 118 1.131849 7 Li s + 61 0.902839 5 Li s 119 -0.896093 7 Li s + 73 0.875961 5 Li s 131 -0.867157 7 Li s + 83 -0.855025 5 Li dxx 86 -0.851419 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.366213D+00 + MO Center= -7.5D-01, -1.5D+00, -8.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.250623 1 Li s 65 1.674810 5 Li s + 123 1.577779 7 Li s 1 -1.220675 1 Li s + 102 -1.047386 6 Li s 2 1.007888 1 Li s + 98 0.845643 6 Li s 27 -0.811011 1 Li dyy + 24 -0.769923 1 Li dxx 29 -0.768381 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.426579D+00 + MO Center= 5.2D-02, -1.4D+00, 7.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.752401 1 Li s 94 2.593097 6 Li s + 89 -1.161645 6 Li s 90 1.036893 6 Li s + 1 -0.897023 1 Li s 27 -0.720530 1 Li dyy + 24 -0.701968 1 Li dxx 29 -0.697908 1 Li dzz + 2 0.694266 1 Li s 106 -0.697198 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.033816D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.621689 3 H s 148 -1.622777 8 H s + 47 0.929911 3 H px 49 0.928162 3 H pz + 154 0.929296 8 H px 156 0.927536 8 H pz + 44 -0.818398 3 H px 46 -0.816860 3 H pz + 151 -0.817655 8 H px 153 -0.816104 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782281D+00 - MO Center= 1.6D+00, -1.3D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781944D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586959 5 Li s 61 0.437001 5 Li s + 118 0.586954 7 Li s 119 0.436974 7 Li s + 123 0.070723 7 Li s 33 0.052027 2 H s + 131 -0.051888 7 Li s 141 -0.038956 7 Li dxx + 146 -0.034202 7 Li dzz 144 -0.032119 7 Li dyy + 98 -0.028428 6 Li s 32 0.025964 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780793D+00 - MO Center= -3.1D+00, -1.4D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781056D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586945 7 Li s 119 0.437013 7 Li s + 60 0.586957 5 Li s 61 0.436934 5 Li s + 65 0.070952 5 Li s 53 0.050319 4 H s + 73 -0.050343 5 Li s 88 -0.039414 5 Li dzz + 83 -0.034197 5 Li dxx 86 -0.032107 5 Li dyy + 98 -0.028232 6 Li s 52 0.026213 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771086D+00 - MO Center= 9.5D-01, -9.0D-01, 9.3D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772998D+00 + MO Center= 9.9D-01, -1.2D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587350 6 Li s 90 0.434528 6 Li s + 89 0.587379 6 Li s 90 0.434367 6 Li s + 94 0.076949 6 Li s 33 0.046812 2 H s + 53 0.045358 4 H s 112 -0.045227 6 Li dxx + 117 -0.045185 6 Li dzz 115 -0.037662 6 Li dyy + 102 -0.031431 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752873D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751772D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587369 1 Li s 2 0.433038 1 Li s + 1 0.587419 1 Li s 2 0.433003 1 Li s + 6 0.100135 1 Li s 29 -0.048904 1 Li dzz + 24 -0.048517 1 Li dxx 27 -0.040785 1 Li dyy + 14 -0.039935 1 Li s 98 -0.026141 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.430578D-01 - MO Center= 8.5D-01, 4.4D+00, 8.7D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.360799D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246506 3 H s 148 0.246961 8 H s - 102 0.206937 6 Li s 42 0.196709 3 H s - 40 0.182425 3 H s 147 0.181926 8 H s - 149 0.181213 8 H s + 41 0.247332 3 H s 148 0.247622 8 H s + 42 0.191561 3 H s 149 0.183276 8 H s + 40 0.181972 3 H s 147 0.181669 8 H s + 102 0.143360 6 Li s 73 -0.061753 5 Li s + 131 -0.060307 7 Li s 98 0.056399 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.888068D-01 - MO Center= -3.6D-02, -1.3D+00, -5.1D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.890054D-01 + MO Center= -1.2D-01, -1.4D+00, 3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.339919 4 H s 32 0.335706 2 H s - 6 0.166885 1 Li s 31 0.165834 2 H s - 51 0.165914 4 H s 94 0.156739 6 Li s + 32 0.361654 2 H s 52 0.328180 4 H s + 31 0.172501 2 H s 6 0.161268 1 Li s + 51 0.158293 4 H s 94 0.153061 6 Li s + 30 0.120102 2 H s 50 0.110510 4 H s + 123 0.086270 7 Li s 90 -0.083854 6 Li s - Vector 7 Occ=1.000000D+00 E=-2.620092D-01 - MO Center= -3.6D-02, -1.3D+00, -4.2D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.619278D-01 + MO Center= 5.0D-02, -1.4D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.362978 2 H s 52 -0.362837 4 H s - 31 0.186209 2 H s 51 -0.185493 4 H s + 52 -0.376308 4 H s 32 0.354362 2 H s + 51 -0.191795 4 H s 31 0.179589 2 H s + 65 -0.135092 5 Li s 50 -0.128368 4 H s + 123 0.124483 7 Li s 30 0.119851 2 H s + 61 0.059024 5 Li s 119 -0.055114 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.581943D-01 - MO Center= -8.3D-02, -1.3D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.575836D-01 + MO Center= -1.6D+00, -1.5D+00, -3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.521852 5 Li s 65 0.482347 5 Li s - 127 0.386555 7 Li s 123 0.345069 7 Li s - 102 -0.293371 6 Li s 73 0.258112 5 Li s - 53 -0.245739 4 H s 68 -0.215865 5 Li pz - 33 -0.170022 2 H s + 127 0.505824 7 Li s 123 0.458623 7 Li s + 69 0.412444 5 Li s 65 0.368026 5 Li s + 102 -0.289154 6 Li s 131 0.252007 7 Li s + 33 -0.239370 2 H s 124 -0.203088 7 Li px + 53 -0.182676 4 H s 68 -0.161289 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.550569D-01 - MO Center= -1.9D+00, -1.3D+00, -1.0D-02, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.545643D-01 + MO Center= -2.7D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.544481 7 Li s 127 0.483286 7 Li s - 123 0.478307 7 Li s 73 -0.469934 5 Li s - 65 -0.345784 5 Li s 69 -0.333655 5 Li s - 33 -0.267209 2 H s 124 -0.236010 7 Li px - 15 0.221714 1 Li px 17 -0.214234 1 Li pz + 73 0.552374 5 Li s 131 -0.523306 7 Li s + 65 0.455402 5 Li s 69 0.449706 5 Li s + 123 -0.368413 7 Li s 127 -0.360388 7 Li s + 53 -0.246630 4 H s 17 0.242579 1 Li pz + 68 -0.229318 5 Li pz 15 -0.227608 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.441128D-01 - MO Center= 1.6D+00, -7.1D-01, 1.6D+00, r^2= 8.9D+00 + Vector 10 Occ=0.000000D+00 E=-1.461943D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.666488 6 Li s 14 -0.527636 1 Li s - 102 0.385870 6 Li s 94 0.306996 6 Li s - 10 -0.200497 1 Li s 6 -0.190540 1 Li s - 99 0.164151 6 Li px 101 0.156966 6 Li pz + 98 0.761304 6 Li s 14 -0.520445 1 Li s + 102 0.379008 6 Li s 94 0.278595 6 Li s + 10 -0.240793 1 Li s 6 -0.173822 1 Li s + 97 0.147470 6 Li pz 95 0.141193 6 Li px + 73 0.131760 5 Li s 101 0.131172 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.255343D-01 - MO Center= -3.8D-01, -2.3D+00, -4.6D-01, r^2= 1.5D+01 + Vector 11 Occ=0.000000D+00 E=-1.249608D-01 + MO Center= -2.0D-01, -1.7D+00, -9.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.684701 1 Li s 10 0.493187 1 Li s - 102 -0.369171 6 Li s 98 0.314516 6 Li s - 53 -0.269609 4 H s 33 -0.261328 2 H s - 100 -0.230056 6 Li py 71 -0.182650 5 Li py - 129 -0.174018 7 Li py 6 0.152150 1 Li s + 100 -0.339359 6 Li py 102 -0.331659 6 Li s + 14 0.313979 1 Li s 98 0.262942 6 Li s + 129 -0.203848 7 Li py 71 -0.190873 5 Li py + 53 -0.166856 4 H s 33 -0.153466 2 H s + 10 0.141350 1 Li s 12 -0.129734 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.216014D-01 - MO Center= -8.9D-01, -8.6D-01, -9.3D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.229660D-01 + MO Center= -1.2D+00, -1.3D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823985 1 Li s 10 0.763740 1 Li s - 131 -0.430212 7 Li s 73 -0.389913 5 Li s - 100 0.231402 6 Li py 70 -0.182512 5 Li px - 130 -0.175598 7 Li pz 33 -0.162840 2 H s - 53 -0.162148 4 H s 6 0.151963 1 Li s + 14 1.088509 1 Li s 10 0.910793 1 Li s + 73 -0.465723 5 Li s 131 -0.392874 7 Li s + 53 -0.283995 4 H s 33 -0.270260 2 H s + 6 0.206097 1 Li s 70 -0.173822 5 Li px + 130 -0.173057 7 Li pz 95 0.143322 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.080810D-01 - MO Center= 6.8D-02, -9.9D-01, 1.6D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080595D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.635204 4 H s 33 0.614508 2 H s - 101 -0.434772 6 Li pz 99 0.429079 6 Li px - 70 0.281784 5 Li px 130 -0.276102 7 Li pz - 71 0.186902 5 Li py 129 -0.178928 7 Li py - 105 -0.160145 6 Li pz 103 0.155619 6 Li px + 33 0.587970 2 H s 53 -0.589131 4 H s + 99 0.450609 6 Li px 101 -0.447327 6 Li pz + 70 0.313431 5 Li px 130 -0.308574 7 Li pz + 131 0.196075 7 Li s 73 -0.189068 5 Li s + 105 -0.158872 6 Li pz 128 -0.154618 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.033823D-01 - MO Center= -6.3D-01, -1.5D+00, -6.6D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.034279D-01 + MO Center= -6.7D-01, -1.5D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.458645 5 Li py 129 -0.451599 7 Li py - 73 -0.220657 5 Li s 131 0.214391 7 Li s - 70 -0.197412 5 Li px 130 0.194819 7 Li pz - 67 0.177516 5 Li py 125 -0.175454 7 Li py + 71 0.499394 5 Li py 129 -0.495204 7 Li py + 131 -0.340188 7 Li s 73 0.330273 5 Li s + 125 -0.191574 7 Li py 67 0.189601 5 Li py + 17 0.118236 1 Li pz 15 -0.115762 1 Li px + 63 0.090560 5 Li py 121 -0.089803 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.928412D-02 - MO Center= 2.1D-01, -7.0D-01, 2.2D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.974853D-02 + MO Center= 3.7D-01, -1.0D+00, 3.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.306958 2 H s 53 1.299267 4 H s - 102 -1.238748 6 Li s 100 0.756090 6 Li py - 43 -0.741437 3 H s 150 0.636897 8 H s - 98 -0.606474 6 Li s 69 -0.504876 5 Li s - 127 -0.477588 7 Li s 72 -0.419578 5 Li pz + 33 0.916288 2 H s 53 0.918840 4 H s + 100 0.899144 6 Li py 43 -0.669882 3 H s + 14 -0.640825 1 Li s 150 0.589340 8 H s + 98 -0.513391 6 Li s 102 0.436307 6 Li s + 12 -0.380744 1 Li py 69 -0.316118 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.706510D-02 - MO Center= 4.3D-01, -7.7D-01, 4.6D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.768812D-02 + MO Center= 3.5D-01, -8.6D-01, 3.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.230713 1 Li s 102 -1.808398 6 Li s - 98 0.767930 6 Li s 100 -0.749860 6 Li py - 131 -0.437147 7 Li s 12 0.423373 1 Li py - 73 -0.395725 5 Li s 43 0.393307 3 H s - 150 -0.387752 8 H s 103 0.370119 6 Li px + 102 2.734948 6 Li s 14 -1.863862 1 Li s + 33 -0.985526 2 H s 53 -0.977968 4 H s + 103 -0.541953 6 Li px 105 -0.527622 6 Li pz + 127 0.499459 7 Li s 69 0.493131 5 Li s + 128 0.486532 7 Li px 72 0.481262 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.653915D-02 - MO Center= 4.6D-01, -9.4D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.651016D-02 + MO Center= 4.1D-01, -1.2D+00, 3.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.056505 7 Li s 73 1.961780 5 Li s - 53 -1.429939 4 H s 33 1.412208 2 H s - 101 -0.828419 6 Li pz 17 0.818585 1 Li pz - 99 0.798654 6 Li px 15 -0.787957 1 Li px - 70 -0.570269 5 Li px 69 0.545023 5 Li s + 131 -2.890428 7 Li s 73 2.699427 5 Li s + 53 -1.499269 4 H s 33 1.400988 2 H s + 17 1.196818 1 Li pz 15 -1.117522 1 Li px + 101 -0.826877 6 Li pz 99 0.784708 6 Li px + 134 0.674729 7 Li pz 74 -0.642668 5 Li px - Vector 18 Occ=0.000000D+00 E=-7.328588D-02 - MO Center= 3.1D-02, -4.7D-01, 9.0D-03, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.447874D-02 + MO Center= -4.7D-01, -7.4D-01, -4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.428593 1 Li s 131 -2.221673 7 Li s - 73 -2.149382 5 Li s 102 -1.667303 6 Li s - 43 1.013343 3 H s 17 0.976543 1 Li pz - 15 0.969552 1 Li px 150 -0.927119 8 H s - 13 0.630878 1 Li pz 11 0.617548 1 Li px + 14 7.463429 1 Li s 73 -3.219846 5 Li s + 131 -2.661713 7 Li s 15 1.229718 1 Li px + 17 0.974996 1 Li pz 33 -0.944430 2 H s + 102 -0.937064 6 Li s 53 -0.867999 4 H s + 76 -0.743092 5 Li pz 11 0.676907 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.189095D-02 - MO Center= 2.8D-01, 4.2D-01, 3.2D-01, r^2= 3.5D+01 + Vector 19 Occ=0.000000D+00 E=-7.201423D-02 + MO Center= 8.2D-02, 3.3D-03, 7.3D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.070081 6 Li s 73 -1.894810 5 Li s - 131 -1.816930 7 Li s 150 0.951743 8 H s - 43 -0.820896 3 H s 12 -0.725143 1 Li py - 103 -0.614186 6 Li px 105 -0.602726 6 Li pz - 16 -0.551610 1 Li py 76 -0.554173 5 Li pz + 102 5.067517 6 Li s 14 -2.148756 1 Li s + 73 -1.250378 5 Li s 131 -1.234099 7 Li s + 150 0.901857 8 H s 12 -0.891076 1 Li py + 43 -0.879560 3 H s 103 -0.776365 6 Li px + 105 -0.755249 6 Li pz 16 -0.637233 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.771024D-02 - MO Center= 7.2D-01, -2.2D-01, 7.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.552490D-02 + MO Center= 1.4D+00, -4.8D-01, 1.5D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.611403 6 Li s 131 -0.989600 7 Li s - 73 -0.908735 5 Li s 98 -0.909439 6 Li s - 12 0.831311 1 Li py 14 -0.657118 1 Li s - 150 0.630263 8 H s 129 -0.464440 7 Li py - 71 -0.456708 5 Li py 16 0.440629 1 Li py + 102 6.204907 6 Li s 14 -4.195723 1 Li s + 150 0.875539 8 H s 43 -0.747490 3 H s + 12 0.735878 1 Li py 103 -0.679849 6 Li px + 105 -0.671794 6 Li pz 98 -0.636949 6 Li s + 15 -0.613144 1 Li px 17 -0.598044 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.093504D-02 - MO Center= 1.5D-01, -1.4D+00, 1.0D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.097570D-02 + MO Center= -9.2D-02, -6.7D-01, -6.9D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.949457 1 Li s 98 2.084096 6 Li s - 53 -1.777640 4 H s 33 -1.765721 2 H s - 43 -1.303139 3 H s 131 -1.238939 7 Li s - 73 -1.212050 5 Li s 150 0.987399 8 H s - 99 -0.640535 6 Li px 101 -0.639368 6 Li pz + 102 3.779853 6 Li s 98 2.796439 6 Li s + 14 -2.184074 1 Li s 33 -1.943639 2 H s + 53 -1.892056 4 H s 43 -1.148328 3 H s + 101 -0.897114 6 Li pz 99 -0.884100 6 Li px + 73 -0.872732 5 Li s 150 0.806444 8 H s - Vector 22 Occ=0.000000D+00 E=-5.623842D-02 - MO Center= 5.3D-01, -5.9D-01, 2.8D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.612793D-02 + MO Center= 4.0D-01, -9.2D-01, 5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.328812 7 Li s 73 6.263819 5 Li s - 105 1.769471 6 Li pz 103 -1.697352 6 Li px - 132 -1.519353 7 Li px 76 1.492102 5 Li pz - 101 1.352245 6 Li pz 99 -1.315041 6 Li px - 127 -1.278710 7 Li s 69 1.221177 5 Li s + 131 -8.582652 7 Li s 73 8.325418 5 Li s + 17 1.844743 1 Li pz 15 -1.803296 1 Li px + 132 -1.795421 7 Li px 76 1.742451 5 Li pz + 103 -1.741731 6 Li px 105 1.678790 6 Li pz + 127 -1.417726 7 Li s 69 1.409266 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.426102D-02 - MO Center= -1.2D+00, -1.6D+00, -1.7D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.376850D-02 + MO Center= -9.2D-01, -1.5D+00, -9.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.495306 7 Li s 102 -1.979950 6 Li s - 73 1.451429 5 Li s 14 -1.000696 1 Li s - 17 -0.509083 1 Li pz 69 -0.510693 5 Li s - 103 0.463765 6 Li px 10 0.439044 1 Li s - 72 -0.343968 5 Li pz 123 -0.319169 7 Li s + 102 4.663048 6 Li s 73 -2.990358 5 Li s + 131 -2.150274 7 Li s 10 -0.985900 1 Li s + 105 -0.949342 6 Li pz 103 -0.796616 6 Li px + 98 0.637783 6 Li s 14 -0.525849 1 Li s + 150 0.520467 8 H s 76 -0.498562 5 Li pz - Vector 24 Occ=0.000000D+00 E=-4.956742D-02 - MO Center= -1.5D+00, -1.2D+00, -1.4D+00, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-5.043422D-02 + MO Center= 1.7D+00, 2.6D-01, 1.6D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.631946 7 Li s 73 7.498194 5 Li s - 15 -2.127869 1 Li px 132 -2.051724 7 Li px - 17 2.038000 1 Li pz 76 1.986275 5 Li pz - 69 1.601887 5 Li s 127 -1.495464 7 Li s - 103 -1.427160 6 Li px 74 -1.252013 5 Li px + 102 13.354140 6 Li s 14 -9.160453 1 Li s + 98 3.187616 6 Li s 105 -2.694080 6 Li pz + 103 -2.622758 6 Li px 10 -2.345513 1 Li s + 73 -2.336241 5 Li s 150 2.082850 8 H s + 43 -2.060065 3 H s 131 -1.803966 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.916008D-02 - MO Center= -4.4D-01, -8.4D-01, -2.8D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.856070D-02 + MO Center= -1.3D+00, -1.4D+00, -1.1D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.626521 6 Li s 14 -4.048556 1 Li s - 10 -2.743060 1 Li s 150 1.769195 8 H s - 43 -1.718492 3 H s 73 -1.390397 5 Li s - 105 -1.288231 6 Li pz 103 -1.055905 6 Li px - 98 0.867350 6 Li s 17 -0.658735 1 Li pz + 131 -8.250770 7 Li s 73 7.819741 5 Li s + 15 -2.661451 1 Li px 17 2.602854 1 Li pz + 132 -1.917523 7 Li px 76 1.849963 5 Li pz + 127 -1.732423 7 Li s 69 1.641603 5 Li s + 134 1.537480 7 Li pz 74 -1.385378 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.684476D-02 - MO Center= 6.1D-01, -5.3D-01, 5.7D-01, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E=-4.777244D-02 + MO Center= -1.8D+00, -1.9D+00, -2.0D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.575943 6 Li s 73 6.096731 5 Li s - 131 5.061999 7 Li s 14 -4.175308 1 Li s - 98 -1.961917 6 Li s 105 1.781302 6 Li pz - 150 -1.771561 8 H s 43 1.703080 3 H s - 103 1.620663 6 Li px 74 -1.425099 5 Li px + 14 5.166401 1 Li s 73 -3.169538 5 Li s + 10 3.053786 1 Li s 131 -2.784025 7 Li s + 74 1.138116 5 Li px 33 -1.025804 2 H s + 134 1.025988 7 Li pz 53 -0.973388 4 H s + 69 -0.914832 5 Li s 98 0.902058 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.594729D-02 - MO Center= 4.4D-02, -1.7D+00, 4.7D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-4.460823D-02 + MO Center= 6.3D-01, -1.4D+00, 3.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.430834 7 Li s 73 15.593562 5 Li s - 17 5.362916 1 Li pz 15 -5.186576 1 Li px - 134 2.595795 7 Li pz 132 -2.372153 7 Li px - 74 -2.347150 5 Li px 76 2.295960 5 Li pz - 103 -2.231996 6 Li px 105 2.241668 6 Li pz + 73 19.091108 5 Li s 131 -19.007283 7 Li s + 17 6.518319 1 Li pz 15 -6.447875 1 Li px + 74 -3.241070 5 Li px 134 3.207531 7 Li pz + 76 2.704490 5 Li pz 132 -2.626436 7 Li px + 103 -2.581629 6 Li px 105 2.513084 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.291663D-02 - MO Center= -4.1D-01, -8.6D-01, -4.7D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.269696D-02 + MO Center= -7.4D-01, -1.4D+00, -7.0D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.332730 7 Li s 73 7.002282 5 Li s - 17 1.680595 1 Li pz 15 -1.661812 1 Li px - 134 1.431405 7 Li pz 103 -1.402450 6 Li px - 105 1.392701 6 Li pz 74 -1.373293 5 Li px - 132 -1.271984 7 Li px 76 1.222790 5 Li pz + 131 -4.604160 7 Li s 73 4.443764 5 Li s + 15 -1.816028 1 Li px 17 1.804843 1 Li pz + 133 -1.088101 7 Li py 75 1.052115 5 Li py + 134 1.020345 7 Li pz 74 -0.986659 5 Li px + 132 -0.631610 7 Li px 76 0.610240 5 Li pz - Vector 29 Occ=0.000000D+00 E=-3.922786D-02 - MO Center= 2.1D-01, 2.5D-03, 2.0D-01, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E=-3.845716D-02 + MO Center= 4.7D-01, -1.2D+00, 4.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.059721 1 Li s 102 -28.141944 6 Li s - 131 -9.306032 7 Li s 73 -8.554713 5 Li s - 10 6.130035 1 Li s 17 5.265970 1 Li pz - 103 5.235164 6 Li px 105 5.116760 6 Li pz - 15 5.050153 1 Li px 16 3.993582 1 Li py + 14 35.692519 1 Li s 102 -15.744115 6 Li s + 73 -10.838764 5 Li s 131 -9.001841 7 Li s + 10 5.458340 1 Li s 15 4.253844 1 Li px + 17 3.372551 1 Li pz 103 3.294803 6 Li px + 105 3.281710 6 Li pz 98 -2.943359 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.539539D-02 - MO Center= -8.5D-01, -8.8D-01, -8.1D-01, r^2= 7.3D+01 + Vector 30 Occ=0.000000D+00 E=-3.601300D-02 + MO Center= -9.6D-01, -2.6D+00, -9.1D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.281389 6 Li s 14 -8.640763 1 Li s - 104 -2.726340 6 Li py 98 1.972574 6 Li s - 43 -1.934834 3 H s 105 -1.729467 6 Li pz - 103 -1.669278 6 Li px 150 1.672168 8 H s - 10 -1.610965 1 Li s 73 -1.418189 5 Li s + 102 17.347001 6 Li s 14 -10.571088 1 Li s + 98 4.479859 6 Li s 131 -4.064765 7 Li s + 73 -3.070171 5 Li s 15 -2.826433 1 Li px + 17 -2.463080 1 Li pz 103 -2.305494 6 Li px + 105 -2.152787 6 Li pz 104 -2.000654 6 Li py - Vector 31 Occ=0.000000D+00 E=-3.432569D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.154284D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.393058 6 Li s 14 -16.164505 1 Li s - 73 -6.247034 5 Li s 131 -6.266036 7 Li s - 98 3.940086 6 Li s 103 -3.940425 6 Li px - 105 -3.869857 6 Li pz 15 -3.789441 1 Li px - 17 -3.801182 1 Li pz 104 -1.854031 6 Li py + 14 20.842530 1 Li s 73 -10.879132 5 Li s + 131 -9.606925 7 Li s 15 3.700830 1 Li px + 76 -3.695270 5 Li pz 132 -3.506050 7 Li px + 17 3.096009 1 Li pz 98 -2.848030 6 Li s + 10 1.436719 1 Li s 16 1.295790 1 Li py - Vector 32 Occ=0.000000D+00 E=-3.185095D-02 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 8.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.787905D-02 + MO Center= 2.0D-01, 1.9D-01, 1.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.141543 6 Li s 131 -12.755181 7 Li s - 73 -11.585782 5 Li s 14 9.677365 1 Li s - 132 -4.363745 7 Li px 76 -4.273229 5 Li pz - 98 -2.540502 6 Li s 105 -2.228205 6 Li pz - 103 -2.153071 6 Li px 17 1.838553 1 Li pz + 102 29.717842 6 Li s 14 -20.663765 1 Li s + 103 -5.493189 6 Li px 105 -5.314064 6 Li pz + 131 -5.093043 7 Li s 15 -3.703002 1 Li px + 73 -3.637363 5 Li s 33 3.199529 2 H s + 53 3.126906 4 H s 17 -3.109691 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.948792D-02 - MO Center= -9.5D-01, -2.4D+00, -9.2D-01, r^2= 8.1D+01 + Vector 33 Occ=0.000000D+00 E=-2.735203D-02 + MO Center= -1.6D+00, -4.5D-01, -1.4D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.695387 1 Li s 102 -8.512229 6 Li s - 16 -2.768011 1 Li py 133 2.598478 7 Li py - 75 2.534238 5 Li py 131 -1.970276 7 Li s - 98 -1.860011 6 Li s 17 1.717882 1 Li pz - 53 1.443595 4 H s 15 1.398793 1 Li px + 102 22.816447 6 Li s 14 -17.889261 1 Li s + 131 -5.190292 7 Li s 16 -3.738173 1 Li py + 15 -3.630046 1 Li px 98 3.377986 6 Li s + 103 -3.223543 6 Li px 105 -3.100744 6 Li pz + 132 -2.128315 7 Li px 150 -1.925509 8 H s - Vector 34 Occ=0.000000D+00 E=-2.705507D-02 - MO Center= 1.3D+00, -6.2D-01, 1.0D+00, r^2= 8.1D+01 + Vector 34 Occ=0.000000D+00 E=-2.693914D-02 + MO Center= -2.9D-01, -2.1D+00, -1.8D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.011869 5 Li s 131 -16.423478 7 Li s - 17 9.903458 1 Li pz 15 -9.771070 1 Li px - 74 -5.436780 5 Li px 134 5.330178 7 Li pz - 103 3.819025 6 Li px 105 -3.796054 6 Li pz - 53 2.092938 4 H s 33 -2.005786 2 H s + 98 4.916689 6 Li s 73 4.623179 5 Li s + 33 -4.175529 2 H s 53 -3.784948 4 H s + 16 2.566844 1 Li py 102 -2.445050 6 Li s + 14 -2.163020 1 Li s 69 2.048245 5 Li s + 127 2.018110 7 Li s 75 -1.923068 5 Li py - Vector 35 Occ=0.000000D+00 E=-2.621458D-02 - MO Center= -1.7D+00, -2.1D+00, -2.4D+00, r^2= 7.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.567125D-02 + MO Center= 1.2D+00, -1.5D+00, 1.1D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -49.655612 7 Li s 73 48.683380 5 Li s - 17 19.145036 1 Li pz 15 -18.809173 1 Li px - 76 7.956027 5 Li pz 132 -7.804386 7 Li px - 134 6.849660 7 Li pz 74 -6.718946 5 Li px - 103 -4.531073 6 Li px 105 4.251720 6 Li pz + 131 -28.176618 7 Li s 73 27.869840 5 Li s + 17 14.513147 1 Li pz 15 -13.927777 1 Li px + 134 7.156065 7 Li pz 74 -6.907035 5 Li px + 76 3.138033 5 Li pz 132 -2.948873 7 Li px + 53 2.571126 4 H s 103 2.580871 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.583888D-02 - MO Center= 7.8D-01, -3.3D-01, 1.5D+00, r^2= 7.0D+01 + Vector 36 Occ=0.000000D+00 E=-2.491130D-02 + MO Center= -1.9D+00, -1.8D+00, -2.2D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.688660 1 Li s 102 -7.992747 6 Li s - 98 7.475995 6 Li s 131 -7.411227 7 Li s - 33 -4.758924 2 H s 53 -4.391818 4 H s - 10 -3.068654 1 Li s 17 2.864328 1 Li pz - 105 2.797866 6 Li pz 69 2.606353 5 Li s + 73 43.861555 5 Li s 131 -42.841264 7 Li s + 17 16.475870 1 Li pz 15 -15.914952 1 Li px + 76 7.337214 5 Li pz 132 -7.027958 7 Li px + 74 -5.581989 5 Li px 134 5.439600 7 Li pz + 105 5.319422 6 Li pz 103 -5.113955 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.284335D-02 - MO Center= 1.1D-01, -1.5D+00, 4.3D-02, r^2= 7.6D+01 + Vector 37 Occ=0.000000D+00 E=-2.184299D-02 + MO Center= 3.2D-01, -1.2D+00, 3.3D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.983270 1 Li s 73 -15.657207 5 Li s - 131 -15.141580 7 Li s 102 -10.175955 6 Li s - 10 -4.616983 1 Li s 16 4.236948 1 Li py - 74 3.965325 5 Li px 134 3.932628 7 Li pz - 15 3.218833 1 Li px 17 2.870720 1 Li pz + 14 43.907600 1 Li s 73 -22.686044 5 Li s + 131 -21.546747 7 Li s 74 5.885054 5 Li px + 134 5.594610 7 Li pz 76 -4.351320 5 Li pz + 132 -4.313639 7 Li px 10 -3.249850 1 Li s + 98 1.964507 6 Li s 15 1.908821 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.209597D-02 - MO Center= -9.1D-01, -1.5D+00, -7.9D-01, r^2= 9.4D+01 + Vector 38 Occ=0.000000D+00 E=-2.041021D-02 + MO Center= -1.4D-01, -1.2D+00, -8.8D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.380584 6 Li s 131 -23.632987 7 Li s - 73 -21.037010 5 Li s 14 20.820573 1 Li s - 134 5.783088 7 Li pz 74 5.247624 5 Li px - 103 -4.393201 6 Li px 105 -4.350423 6 Li pz - 132 -4.169004 7 Li px 76 -3.993720 5 Li pz + 102 23.427060 6 Li s 131 -11.339348 7 Li s + 73 -10.873090 5 Li s 10 5.474559 1 Li s + 103 -4.631610 6 Li px 105 -4.579118 6 Li pz + 98 -4.211507 6 Li s 15 -4.016440 1 Li px + 17 -3.828712 1 Li pz 134 2.959499 7 Li pz - Vector 39 Occ=0.000000D+00 E=-2.007795D-02 - MO Center= -1.5D+00, -2.2D+00, -1.4D+00, r^2= 8.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.686069D-02 + MO Center= -1.0D+00, -1.6D+00, -8.8D-01, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -65.677101 7 Li s 73 63.872195 5 Li s - 17 34.616238 1 Li pz 15 -34.015561 1 Li px - 134 12.561850 7 Li pz 74 -12.267113 5 Li px - 76 4.899931 5 Li pz 132 -4.790740 7 Li px - 133 4.135280 7 Li py 75 -4.061728 5 Li py + 73 72.942794 5 Li s 131 -72.181404 7 Li s + 17 38.561624 1 Li pz 15 -37.907189 1 Li px + 134 14.706536 7 Li pz 74 -14.619452 5 Li px + 76 5.748219 5 Li pz 132 -5.337798 7 Li px + 105 -1.475298 6 Li pz 103 1.376577 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.201880D-02 - MO Center= -8.3D-01, -1.2D+00, -6.4D-01, r^2= 7.1D+01 + Vector 40 Occ=0.000000D+00 E=-9.709531D-03 + MO Center= -1.2D+00, -1.6D+00, -1.4D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.190835 7 Li s 73 6.137383 5 Li s - 69 5.916124 5 Li s 131 -5.732121 7 Li s - 13 4.628327 1 Li pz 11 -4.560498 1 Li px - 17 4.050493 1 Li pz 15 -3.976273 1 Li px - 130 2.937638 7 Li pz 70 -2.829916 5 Li px + 131 -22.761760 7 Li s 73 21.859912 5 Li s + 17 12.967056 1 Li pz 15 -12.400831 1 Li px + 69 5.720953 5 Li s 127 -5.622171 7 Li s + 11 -4.490778 1 Li px 13 4.469829 1 Li pz + 134 3.604964 7 Li pz 74 -3.359841 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.802400D-03 - MO Center= -8.3D-01, -1.4D+00, -8.5D-01, r^2= 5.5D+01 + Vector 41 Occ=0.000000D+00 E=-7.431197D-03 + MO Center= -1.1D+00, -5.1D-01, -1.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.295343 1 Li s 131 -15.206357 7 Li s - 73 -14.848186 5 Li s 98 5.541700 6 Li s - 10 -4.346247 1 Li s 76 -3.068672 5 Li pz - 132 -3.029497 7 Li px 134 2.948064 7 Li pz - 74 2.830924 5 Li px 17 2.785816 1 Li pz + 14 31.147705 1 Li s 131 -15.504456 7 Li s + 73 -14.764554 5 Li s 98 4.264946 6 Li s + 10 -4.082987 1 Li s 17 3.237248 1 Li pz + 134 3.169242 7 Li pz 132 -3.038798 7 Li px + 76 -3.007617 5 Li pz 15 2.926780 1 Li px - Vector 42 Occ=0.000000D+00 E=-1.028049D-03 - MO Center= -2.5D-01, -1.6D+00, -3.1D-01, r^2= 3.9D+01 + Vector 42 Occ=0.000000D+00 E=-1.081162D-03 + MO Center= -1.6D-01, -2.1D+00, -4.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.197583 6 Li s 14 -1.853198 1 Li s - 16 0.931668 1 Li py 150 -0.843433 8 H s - 100 -0.747142 6 Li py 71 -0.708430 5 Li py - 129 -0.688491 7 Li py 12 -0.659409 1 Li py - 96 0.647028 6 Li py 67 0.622787 5 Li py + 102 3.688769 6 Li s 73 -3.630221 5 Li s + 131 -3.503209 7 Li s 14 3.396074 1 Li s + 10 -1.298087 1 Li s 16 1.201924 1 Li py + 98 1.044826 6 Li s 100 -0.901176 6 Li py + 76 -0.886185 5 Li pz 150 -0.885506 8 H s - Vector 43 Occ=0.000000D+00 E= 8.854411D-03 - MO Center= -8.9D-01, -9.9D-01, -1.3D+00, r^2= 5.1D+01 + Vector 43 Occ=0.000000D+00 E= 8.206202D-03 + MO Center= 4.9D-01, 5.8D-01, 5.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.422662 1 Li s 10 3.690373 1 Li s - 102 -3.695064 6 Li s 131 -2.481970 7 Li s - 98 2.459985 6 Li s 73 -2.092669 5 Li s - 33 -1.896051 2 H s 53 -1.880152 4 H s - 72 -1.636006 5 Li pz 128 -1.626866 7 Li px + 102 21.917117 6 Li s 14 -18.026390 1 Li s + 103 -3.942046 6 Li px 105 -3.898898 6 Li pz + 10 -2.880029 1 Li s 98 -2.496155 6 Li s + 33 2.356054 2 H s 53 2.252018 4 H s + 127 -2.014155 7 Li s 69 -1.927239 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.162177D-02 - MO Center= -1.2D+00, -3.0D+00, -9.6D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.105721D-02 + MO Center= -4.8D-01, -6.5D-01, -4.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.178392 7 Li s 73 -9.129385 5 Li s - 15 8.487708 1 Li px 17 -8.506550 1 Li pz - 105 2.997872 6 Li pz 69 -2.838625 5 Li s - 127 2.717665 7 Li s 103 -2.658541 6 Li px - 74 2.395472 5 Li px 134 -2.298048 7 Li pz + 102 15.739557 6 Li s 14 -11.907595 1 Li s + 98 3.851446 6 Li s 17 -3.119957 1 Li pz + 103 -2.921783 6 Li px 105 -2.623212 6 Li pz + 69 -2.581360 5 Li s 127 -2.554646 7 Li s + 15 -2.397688 1 Li px 72 -2.378333 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.294784D-02 - MO Center= -9.2D-01, -5.4D-01, -1.0D+00, r^2= 4.4D+01 + Vector 45 Occ=0.000000D+00 E= 1.298878D-02 + MO Center= -7.4D-01, -1.0D+00, -8.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.490812 7 Li s 73 4.203749 5 Li s - 71 -1.318635 5 Li py 129 1.287146 7 Li py - 105 1.044521 6 Li pz 134 0.883465 7 Li pz - 67 0.838712 5 Li py 103 -0.836555 6 Li px - 125 -0.834716 7 Li py 14 0.829450 1 Li s + 71 1.447480 5 Li py 129 -1.440312 7 Li py + 67 -0.968522 5 Li py 133 0.970888 7 Li py + 125 0.951874 7 Li py 75 -0.934425 5 Li py + 69 0.700186 5 Li s 127 -0.672654 7 Li s + 131 0.611989 7 Li s 73 -0.495164 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.492807D-02 - MO Center= 5.4D-01, 7.3D-01, 5.6D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.369360D-02 + MO Center= -1.3D+00, -2.1D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.600147 1 Li s 102 -22.458947 6 Li s - 131 -5.891953 7 Li s 73 -4.974404 5 Li s - 103 4.329483 6 Li px 105 4.318658 6 Li pz - 127 3.768870 7 Li s 17 3.739190 1 Li pz - 98 -3.691182 6 Li s 15 3.558828 1 Li px + 131 -16.278498 7 Li s 73 16.046634 5 Li s + 17 12.621999 1 Li pz 15 -12.284636 1 Li px + 134 3.871340 7 Li pz 74 -3.769456 5 Li px + 103 3.176497 6 Li px 105 -3.146415 6 Li pz + 127 -2.960130 7 Li s 69 2.896875 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.890292D-02 - MO Center= 6.2D-01, 1.7D-01, 3.9D-01, r^2= 5.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.814322D-02 + MO Center= 4.5D-01, -1.1D+00, 4.8D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -23.917821 5 Li s 14 23.730464 1 Li s - 102 21.931451 6 Li s 131 -20.332617 7 Li s - 76 -5.281004 5 Li pz 132 -4.753386 7 Li px - 10 -3.526967 1 Li s 74 3.309894 5 Li px - 105 -3.203261 6 Li pz 103 -3.028893 6 Li px + 14 32.032987 1 Li s 131 -22.611555 7 Li s + 73 -21.324577 5 Li s 102 12.199460 6 Li s + 132 -5.201961 7 Li px 76 -5.078944 5 Li pz + 134 3.388159 7 Li pz 74 3.093142 5 Li px + 10 -2.588878 1 Li s 17 2.125534 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.260298D-02 - MO Center= -6.3D-01, -1.3D+00, -5.1D-01, r^2= 4.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.196025D-02 + MO Center= -6.4D-01, -1.1D+00, -6.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.636549 6 Li s 14 -34.219410 1 Li s - 98 -8.622477 6 Li s 103 -6.931933 6 Li px - 105 -6.650346 6 Li pz 10 5.478128 1 Li s - 15 -5.460007 1 Li px 17 -5.399049 1 Li pz - 131 -4.536625 7 Li s 73 -4.160954 5 Li s + 102 41.138270 6 Li s 14 -36.120827 1 Li s + 98 -8.061291 6 Li s 103 -6.920266 6 Li px + 105 -6.830341 6 Li pz 17 -6.117830 1 Li pz + 10 5.767909 1 Li s 15 -5.755442 1 Li px + 73 -3.097861 5 Li s 131 -2.410705 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.465389D-02 - MO Center= -7.4D-01, -2.3D+00, -7.2D-01, r^2= 3.8D+01 + Vector 49 Occ=0.000000D+00 E= 2.575138D-02 + MO Center= 1.2D-01, -2.0D+00, 9.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -44.251078 7 Li s 73 42.207035 5 Li s - 17 19.980217 1 Li pz 15 -19.569783 1 Li px - 127 9.234031 7 Li s 69 -8.895735 5 Li s - 134 7.521779 7 Li pz 74 -7.189529 5 Li px - 13 -5.549020 1 Li pz 11 5.367421 1 Li px + 102 16.087053 6 Li s 14 -6.445971 1 Li s + 73 -4.892451 5 Li s 131 -4.589982 7 Li s + 103 -2.509084 6 Li px 105 -2.431233 6 Li pz + 98 -1.813187 6 Li s 100 1.716536 6 Li py + 17 -1.681081 1 Li pz 104 -1.502816 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.767202D-02 - MO Center= -6.2D-03, -1.3D+00, 1.7D-01, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.964367D-02 + MO Center= -6.1D-01, -1.5D+00, -6.3D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.693773 6 Li s 131 -9.164375 7 Li s - 73 -4.016714 5 Li s 103 -2.411018 6 Li px - 15 -2.134273 1 Li px 105 -1.910950 6 Li pz - 132 -1.827484 7 Li px 104 -1.621148 6 Li py - 100 1.562687 6 Li py 129 -1.448614 7 Li py + 73 35.369982 5 Li s 131 -34.859524 7 Li s + 17 14.398090 1 Li pz 15 -14.112353 1 Li px + 69 -6.664051 5 Li s 127 6.653050 7 Li s + 76 5.146861 5 Li pz 74 -5.045696 5 Li px + 134 5.027853 7 Li pz 132 -4.996359 7 Li px - Vector 51 Occ=0.000000D+00 E= 2.998232D-02 - MO Center= -3.4D-01, -1.2D+00, -1.6D-01, r^2= 3.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.129834D-02 + MO Center= -8.2D-01, -1.6D+00, -7.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.026880 5 Li s 131 -5.930204 7 Li s - 105 3.172940 6 Li pz 103 -2.807524 6 Li px - 76 2.200942 5 Li pz 132 -2.199467 7 Li px - 99 2.145765 6 Li px 101 -2.042177 6 Li pz - 127 1.855942 7 Li s 128 1.691954 7 Li px + 73 37.242519 5 Li s 131 -37.044386 7 Li s + 17 19.220998 1 Li pz 15 -18.971996 1 Li px + 134 7.721495 7 Li pz 74 -7.643532 5 Li px + 69 -5.988876 5 Li s 127 5.816872 7 Li s + 13 -5.515681 1 Li pz 11 5.458457 1 Li px - Vector 52 Occ=0.000000D+00 E= 3.837054D-02 - MO Center= -7.3D-01, -2.5D+00, -4.8D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.038899D-02 + MO Center= -6.8D-01, -1.9D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.326636 1 Li s 131 -9.828294 7 Li s - 73 -5.297498 5 Li s 33 3.030111 2 H s - 98 -2.702809 6 Li s 12 2.115256 1 Li py - 134 2.084521 7 Li pz 10 -2.068188 1 Li s - 53 2.049208 4 H s 102 -2.011234 6 Li s + 14 6.833301 1 Li s 102 -3.365383 6 Li s + 12 2.487778 1 Li py 16 -2.117788 1 Li py + 73 -1.765201 5 Li s 131 -1.644011 7 Li s + 8 -1.310991 1 Li py 75 1.006380 5 Li py + 133 0.992729 7 Li py 100 -0.887108 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.046954D-02 - MO Center= -3.7D-01, -1.8D+00, -3.8D-01, r^2= 2.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.398693D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.354005 5 Li s 131 -25.039928 7 Li s - 17 12.333732 1 Li pz 15 -12.141072 1 Li px - 33 8.674691 2 H s 53 -7.827268 4 H s - 74 -4.518440 5 Li px 134 4.201649 7 Li pz - 76 2.757322 5 Li pz 132 -2.358379 7 Li px + 14 26.452729 1 Li s 131 -15.255594 7 Li s + 73 -14.698847 5 Li s 10 -4.995015 1 Li s + 98 -4.809921 6 Li s 102 4.063531 6 Li s + 134 3.760491 7 Li pz 74 3.634373 5 Li px + 33 3.550974 2 H s 53 3.448427 4 H s - Vector 54 Occ=0.000000D+00 E= 4.665476D-02 - MO Center= -1.7D+00, -1.1D+00, -1.6D+00, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 5.059411D-02 + MO Center= -2.1D-01, -1.9D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.290071 1 Li s 131 -14.564673 7 Li s - 73 -13.062945 5 Li s 10 -5.540759 1 Li s - 134 3.575133 7 Li pz 98 -3.319780 6 Li s - 74 3.295048 5 Li px 127 2.983660 7 Li s - 69 2.960479 5 Li s 102 2.813921 6 Li s + 73 7.598669 5 Li s 131 -7.494537 7 Li s + 33 6.191361 2 H s 53 -5.741505 4 H s + 17 4.142925 1 Li pz 15 -4.014496 1 Li px + 69 2.825712 5 Li s 127 -2.819713 7 Li s + 74 -1.262400 5 Li px 134 1.257101 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.496351D-02 - MO Center= 1.5D-01, -1.5D+00, -1.4D-01, r^2= 2.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.594822D-02 + MO Center= -1.2D-01, -1.5D+00, 9.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.935168 6 Li s 53 9.489506 4 H s - 14 -8.234542 1 Li s 33 7.936646 2 H s - 10 7.778201 1 Li s 69 -4.604915 5 Li s - 131 4.108481 7 Li s 127 -3.800430 7 Li s - 73 3.095789 5 Li s 101 2.632796 6 Li pz + 14 10.718923 1 Li s 98 9.179568 6 Li s + 33 -9.072897 2 H s 53 -8.354505 4 H s + 10 -7.718319 1 Li s 73 -4.966114 5 Li s + 127 4.914964 7 Li s 69 4.570979 5 Li s + 131 -3.751429 7 Li s 99 -2.547400 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.344296D-02 - MO Center= -2.0D-01, -9.5D-01, -2.2D-01, r^2= 3.0D+01 + Vector 56 Occ=0.000000D+00 E= 6.118898D-02 + MO Center= -2.3D-01, -1.1D+00, -4.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.750075 4 H s 33 6.671320 2 H s - 127 -4.358799 7 Li s 69 4.247123 5 Li s - 73 2.763275 5 Li s 15 -2.392482 1 Li px - 131 -2.364438 7 Li s 17 2.349307 1 Li pz - 72 1.864187 5 Li pz 128 -1.844475 7 Li px + 131 10.269577 7 Li s 73 -9.915923 5 Li s + 53 9.522676 4 H s 33 -9.082788 2 H s + 17 -6.335289 1 Li pz 15 6.089588 1 Li px + 69 -5.694499 5 Li s 127 5.174198 7 Li s + 72 -2.291447 5 Li pz 128 2.079094 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.075981D-02 - MO Center= 1.1D-01, 9.1D-01, 5.4D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 7.380299D-02 + MO Center= -6.8D-01, -1.6D+00, -6.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.985398 4 H s 33 4.736122 2 H s - 10 -3.358354 1 Li s 73 -2.489475 5 Li s - 102 2.425261 6 Li s 43 -2.303086 3 H s - 150 2.168739 8 H s 14 1.955112 1 Li s - 98 -1.846272 6 Li s 42 1.761894 3 H s + 33 10.755754 2 H s 53 9.375134 4 H s + 102 5.074857 6 Li s 10 -4.759099 1 Li s + 127 -3.569977 7 Li s 98 -3.007835 6 Li s + 131 -3.021391 7 Li s 69 -2.852411 5 Li s + 11 -2.286421 1 Li px 73 -2.113393 5 Li s - Vector 58 Occ=0.000000D+00 E= 7.300389D-02 - MO Center= -5.1D-01, -4.6D-01, -4.1D-01, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 7.800635D-02 + MO Center= 1.1D-01, 1.4D+00, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.013556 4 H s 33 8.917611 2 H s - 102 7.051718 6 Li s 73 -3.559701 5 Li s - 127 -3.529741 7 Li s 69 -3.417212 5 Li s - 131 -3.202266 7 Li s 10 -3.182992 1 Li s - 98 -2.831464 6 Li s 150 -2.014904 8 H s + 102 7.845543 6 Li s 14 -3.708723 1 Li s + 150 -2.761150 8 H s 43 2.422634 3 H s + 73 -1.934700 5 Li s 131 -1.898697 7 Li s + 149 1.844711 8 H s 42 -1.745719 3 H s + 103 -1.310548 6 Li px 10 -1.298650 1 Li s - Vector 59 Occ=0.000000D+00 E= 8.590665D-02 - MO Center= -7.6D-01, -1.5D+00, -6.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 8.236109D-02 + MO Center= -5.1D-01, -1.4D+00, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.059705 7 Li s 73 7.485440 5 Li s - 127 4.962298 7 Li s 69 -4.846898 5 Li s - 13 -4.203560 1 Li pz 11 4.082616 1 Li px - 17 3.712404 1 Li pz 15 -3.639796 1 Li px - 130 -2.151665 7 Li pz 70 2.059143 5 Li px + 73 6.982084 5 Li s 53 -6.866811 4 H s + 33 6.714346 2 H s 131 -6.670508 7 Li s + 15 -3.392086 1 Li px 17 3.406309 1 Li pz + 74 -1.533130 5 Li px 134 1.497255 7 Li pz + 124 -1.441593 7 Li px 123 -1.431885 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.466305D-02 - MO Center= -7.8D-02, -1.3D+00, -3.6D-01, r^2= 1.6D+01 + Vector 60 Occ=0.000000D+00 E= 9.133935D-02 + MO Center= -3.3D-01, -1.5D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.799646 4 H s 33 6.394060 2 H s - 127 -5.288949 7 Li s 69 5.208760 5 Li s - 73 -3.128633 5 Li s 131 2.560380 7 Li s - 11 -2.416765 1 Li px 13 2.379122 1 Li pz - 128 -1.451776 7 Li px 97 -1.401475 6 Li pz + 69 9.658884 5 Li s 127 -9.539874 7 Li s + 33 6.871621 2 H s 53 -6.866889 4 H s + 13 6.102781 1 Li pz 11 -5.843146 1 Li px + 131 5.624663 7 Li s 73 -5.411300 5 Li s + 130 2.938103 7 Li pz 70 -2.876292 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.613536D-02 - MO Center= 6.6D-02, 8.7D-01, 2.7D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.520627D-02 + MO Center= 2.4D-01, 1.7D+00, 2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.354544 6 Li s 150 -2.916872 8 H s - 98 2.895166 6 Li s 43 2.636772 3 H s - 10 -2.302630 1 Li s 14 -1.793594 1 Li s - 33 -1.722604 2 H s 149 1.685112 8 H s - 131 -1.607046 7 Li s 42 -1.563628 3 H s + 102 8.344916 6 Li s 14 -6.401554 1 Li s + 150 -3.407631 8 H s 43 3.329141 3 H s + 98 2.023911 6 Li s 10 -1.937269 1 Li s + 149 1.912120 8 H s 42 -1.896547 3 H s + 103 -1.175129 6 Li px 17 -1.166359 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.075121D-01 - MO Center= -6.5D-01, -1.5D+00, -8.0D-01, r^2= 1.6D+01 + Vector 62 Occ=0.000000D+00 E= 1.005895D-01 + MO Center= -7.9D-01, -1.5D+00, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.565593 7 Li s 69 5.434283 5 Li s - 53 -5.357153 4 H s 33 4.931566 2 H s - 13 3.193981 1 Li pz 11 -3.044202 1 Li px - 131 1.802879 7 Li s 73 -1.552795 5 Li s - 130 1.358424 7 Li pz 128 -1.297549 7 Li px + 145 -0.955723 7 Li dyz 69 0.940809 5 Li s + 127 -0.942014 7 Li s 84 0.924646 5 Li dxy + 33 0.710997 2 H s 53 -0.666393 4 H s + 11 -0.606439 1 Li px 13 0.607382 1 Li pz + 28 0.417306 1 Li dyz 25 -0.405669 1 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.268203D-01 - MO Center= 5.8D-02, -1.3D+00, 8.2D-03, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.244850D-01 + MO Center= 2.2D-01, -1.4D+00, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.853354 1 Li s 33 -3.501134 2 H s - 53 -3.505556 4 H s 94 1.770938 6 Li s - 14 -1.448189 1 Li s 95 -1.353186 6 Li px - 97 -1.320755 6 Li pz 11 1.121554 1 Li px - 124 1.079342 7 Li px 68 1.068675 5 Li pz + 53 -3.989705 4 H s 10 3.932343 1 Li s + 33 -3.895424 2 H s 14 -2.244363 1 Li s + 94 1.836424 6 Li s 97 -1.468609 6 Li pz + 95 -1.452760 6 Li px 11 1.385038 1 Li px + 68 1.183883 5 Li pz 124 1.103307 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.336146D-01 - MO Center= -1.7D-02, -1.4D+00, -9.0D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.338842D-01 + MO Center= -8.4D-01, -1.4D+00, -5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.904010 2 H s 53 -3.608661 4 H s - 13 -2.499598 1 Li pz 11 2.159940 1 Li px - 69 -1.913705 5 Li s 127 1.754375 7 Li s - 123 -1.026078 7 Li s 130 -0.936386 7 Li pz - 70 0.931171 5 Li px 95 0.904838 6 Li px + 33 4.265865 2 H s 53 -4.048845 4 H s + 13 -2.452950 1 Li pz 11 2.335200 1 Li px + 127 1.968654 7 Li s 69 -1.848837 5 Li s + 130 -1.028005 7 Li pz 123 -0.949519 7 Li s + 70 0.943816 5 Li px 65 0.886800 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.367417D-01 - MO Center= -1.2D+00, -1.5D+00, -2.3D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.385953D-01 + MO Center= -4.6D-01, -1.5D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.500261 4 H s 33 2.368262 2 H s - 10 -1.688008 1 Li s 127 -1.194572 7 Li s - 11 -1.112716 1 Li px 102 1.022704 6 Li s - 73 -0.843022 5 Li s 145 -0.836782 7 Li dyz - 14 0.803070 1 Li s 98 -0.785106 6 Li s + 33 3.809409 2 H s 53 3.441805 4 H s + 10 -2.227721 1 Li s 13 -1.181903 1 Li pz + 69 -1.022989 5 Li s 94 -0.943706 6 Li s + 98 -0.902178 6 Li s 14 0.713747 1 Li s + 11 -0.694660 1 Li px 83 -0.600977 5 Li dxx - Vector 66 Occ=0.000000D+00 E= 1.456637D-01 - MO Center= -8.3D-01, -1.3D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.424144D-01 + MO Center= -6.8D-01, -1.4D+00, -8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.530531 6 Li s 33 -2.854614 2 H s - 53 -2.800313 4 H s 98 1.986705 6 Li s - 73 -1.452142 5 Li s 131 -1.452630 7 Li s - 94 0.780671 6 Li s 145 -0.748245 7 Li dyz - 84 -0.735527 5 Li dxy 14 -0.616837 1 Li s + 102 2.754666 6 Li s 131 -1.145253 7 Li s + 73 -1.119623 5 Li s 33 -1.078563 2 H s + 53 -1.031490 4 H s 84 -1.023408 5 Li dxy + 145 -0.990266 7 Li dyz 98 0.552380 6 Li s + 103 -0.468722 6 Li px 105 -0.451516 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.679322D-01 - MO Center= -4.1D-01, -1.2D+00, -4.7D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.649430D-01 + MO Center= -3.7D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.257812 6 Li s 14 -2.176972 1 Li s - 98 -1.394834 6 Li s 10 1.013167 1 Li s - 73 -0.937264 5 Li s 87 -0.934312 5 Li dyz - 53 0.928587 4 H s 33 0.912294 2 H s - 131 -0.913460 7 Li s 142 -0.889075 7 Li dxy + 102 2.171452 6 Li s 131 -1.106694 7 Li s + 73 -1.083906 5 Li s 87 -1.012668 5 Li dyz + 142 -0.933340 7 Li dxy 145 0.792901 7 Li dyz + 84 0.750322 5 Li dxy 116 -0.562746 6 Li dyz + 113 -0.494852 6 Li dxy 103 -0.399512 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.824684D-01 - MO Center= 1.8D-01, -1.1D+00, 2.7D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.818507D-01 + MO Center= 2.6D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.023027 6 Li dxy 116 -1.017572 6 Li dyz - 53 -0.904195 4 H s 33 0.874807 2 H s - 142 0.784166 7 Li dxy 87 -0.722926 5 Li dyz - 32 0.703878 2 H s 52 -0.661397 4 H s - 131 0.356720 7 Li s 124 -0.340907 7 Li px + 113 1.137641 6 Li dxy 116 -1.110357 6 Li dyz + 142 0.883840 7 Li dxy 87 -0.786030 5 Li dyz + 84 -0.305633 5 Li dxy 25 -0.256638 1 Li dxy + 145 0.247567 7 Li dyz 33 0.239725 2 H s + 53 -0.226007 4 H s 28 0.224369 1 Li dyz - Vector 69 Occ=0.000000D+00 E= 2.003623D-01 - MO Center= -2.1D-01, -1.2D+00, -2.7D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 1.955889D-01 + MO Center= -2.6D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.286556 6 Li s 69 -1.868583 5 Li s - 127 -1.787599 7 Li s 10 1.280042 1 Li s - 53 -1.255663 4 H s 101 -1.203267 6 Li pz - 99 -1.195597 6 Li px 85 1.156227 5 Li dxz - 33 -1.143722 2 H s 143 1.125870 7 Li dxz + 98 4.855247 6 Li s 33 -3.290426 2 H s + 53 -3.216892 4 H s 14 1.801693 1 Li s + 102 -1.698081 6 Li s 99 -1.472471 6 Li px + 101 -1.458981 6 Li pz 127 -1.284531 7 Li s + 69 -1.166757 5 Li s 85 1.108096 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.149573D-01 - MO Center= -2.6D-01, -1.6D+00, -3.1D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.132974D-01 + MO Center= -1.6D-01, -1.4D+00, 5.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 11.420743 4 H s 33 11.172194 2 H s - 98 -8.588393 6 Li s 14 -4.742409 1 Li s - 94 -3.528498 6 Li s 69 -3.105540 5 Li s - 127 -3.092680 7 Li s 102 2.715504 6 Li s - 6 -2.628480 1 Li s 65 -2.371695 5 Li s + 33 12.759698 2 H s 53 11.133222 4 H s + 98 -9.307219 6 Li s 94 -3.921032 6 Li s + 127 -3.369044 7 Li s 102 3.293428 6 Li s + 14 -3.225631 1 Li s 69 -2.872094 5 Li s + 6 -2.830114 1 Li s 123 -2.645021 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.250118D-01 - MO Center= 4.3D-01, -1.1D+00, 3.7D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.210928D-01 + MO Center= 3.3D-01, -1.3D+00, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.176639 6 Li s 14 -4.541954 1 Li s - 53 -3.581915 4 H s 33 -3.475035 2 H s - 131 2.475117 7 Li s 73 2.301410 5 Li s - 52 -1.504831 4 H s 32 -1.430914 2 H s - 101 -1.363334 6 Li pz 99 -1.349264 6 Li px + 14 4.859842 1 Li s 98 -3.174200 6 Li s + 131 -2.222549 7 Li s 73 -2.052239 5 Li s + 69 1.911417 5 Li s 127 1.620236 7 Li s + 32 1.355110 2 H s 115 1.279692 6 Li dyy + 72 1.128524 5 Li pz 10 -1.063366 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.343469D-01 - MO Center= -3.9D-01, -1.4D+00, -3.3D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.341281D-01 + MO Center= -2.5D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.490895 7 Li s 73 5.225599 5 Li s - 17 3.891782 1 Li pz 15 -3.800646 1 Li px - 127 -2.013232 7 Li s 69 1.988230 5 Li s - 134 1.214311 7 Li pz 74 -1.176616 5 Li px - 99 -1.109764 6 Li px 101 1.028039 6 Li pz + 73 5.808457 5 Li s 131 -5.593665 7 Li s + 17 4.286173 1 Li pz 15 -4.220149 1 Li px + 69 2.727642 5 Li s 127 -2.740992 7 Li s + 53 -1.973743 4 H s 33 1.507986 2 H s + 74 -1.407723 5 Li px 134 1.401608 7 Li pz - Vector 73 Occ=0.000000D+00 E= 2.420387D-01 - MO Center= -7.0D-01, -1.5D+00, -6.9D-01, r^2= 1.7D+01 + Vector 73 Occ=0.000000D+00 E= 2.423142D-01 + MO Center= -9.7D-01, -1.6D+00, -8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.881244 4 H s 33 6.682364 2 H s - 131 3.450827 7 Li s 73 -3.299411 5 Li s - 69 3.206053 5 Li s 127 -3.188293 7 Li s - 52 -2.524884 4 H s 32 2.386056 2 H s - 97 -1.824580 6 Li pz 68 1.761442 5 Li pz + 53 6.862843 4 H s 33 -6.069259 2 H s + 131 -4.435585 7 Li s 73 4.402117 5 Li s + 69 -2.632330 5 Li s 127 2.541830 7 Li s + 32 -2.001157 2 H s 52 1.889376 4 H s + 15 -1.727615 1 Li px 17 1.693187 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.536080D-01 - MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 9.0D+00 + Vector 74 Occ=0.000000D+00 E= 2.515251D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.012118 6 Li s 14 -1.988407 1 Li s - 116 -1.132587 6 Li dyz 113 -1.119535 6 Li dxy - 25 -1.090700 1 Li dxy 28 -1.055769 1 Li dyz - 27 -0.887441 1 Li dyy 26 0.726962 1 Li dxz - 115 -0.697115 6 Li dyy 96 0.622434 6 Li py + 102 2.202997 6 Li s 25 -1.514166 1 Li dxy + 28 -1.514163 1 Li dyz 113 -1.389749 6 Li dxy + 116 -1.378601 6 Li dyz 73 -0.771147 5 Li s + 131 -0.740979 7 Li s 8 -0.703281 1 Li py + 96 0.628344 6 Li py 14 -0.618041 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.660885D-01 - MO Center= -9.6D-01, -1.7D+00, -9.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.736334D-01 + MO Center= -9.7D-01, -1.6D+00, -9.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.310626 2 H s 53 -4.095956 4 H s - 32 3.407378 2 H s 52 -3.003532 4 H s - 95 1.817147 6 Li px 124 -1.680159 7 Li px - 97 -1.590061 6 Li pz 68 1.475807 5 Li pz - 123 -1.420888 7 Li s 24 1.364913 1 Li dxx + 53 -2.528628 4 H s 33 2.428794 2 H s + 52 -1.849394 4 H s 32 1.741963 2 H s + 25 -1.344430 1 Li dxy 28 1.349824 1 Li dyz + 97 -1.027851 6 Li pz 84 -0.960498 5 Li dxy + 145 0.962758 7 Li dyz 68 0.933555 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.776711D-01 - MO Center= -2.0D-01, -1.2D+00, -2.0D-01, r^2= 2.0D+01 + Vector 76 Occ=0.000000D+00 E= 2.787050D-01 + MO Center= 8.9D-02, -1.3D+00, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.394335 4 H s 33 5.257973 2 H s - 52 4.981529 4 H s 94 -4.939338 6 Li s - 32 4.851784 2 H s 14 -3.700108 1 Li s - 102 3.321593 6 Li s 10 -3.251032 1 Li s - 68 -3.255972 5 Li pz 124 -3.203576 7 Li px + 14 6.238171 1 Li s 94 5.224348 6 Li s + 33 -4.882484 2 H s 32 -4.799575 2 H s + 102 -4.221230 6 Li s 52 -4.078268 4 H s + 53 -4.065101 4 H s 95 -3.687603 6 Li px + 97 -3.319937 6 Li pz 124 2.988974 7 Li px - Vector 77 Occ=0.000000D+00 E= 2.904719D-01 - MO Center= -7.2D-01, -1.7D+00, -7.3D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.826815D-01 + MO Center= -8.4D-01, -1.5D+00, -8.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.942722 4 H s 33 7.834711 2 H s - 32 5.045699 2 H s 52 -5.048202 4 H s - 69 3.309364 5 Li s 127 -3.321617 7 Li s - 95 3.156032 6 Li px 68 3.026471 5 Li pz - 124 -3.023249 7 Li px 97 -2.949652 6 Li pz + 33 7.397197 2 H s 53 -7.429469 4 H s + 52 -4.962327 4 H s 32 4.910553 2 H s + 97 -2.919604 6 Li pz 131 -2.811819 7 Li s + 68 2.652863 5 Li pz 73 2.578473 5 Li s + 95 2.488308 6 Li px 124 -2.496926 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.010985D-01 - MO Center= -1.8D-01, -1.2D+00, -1.6D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.977814D-01 + MO Center= -3.2D-01, -1.3D+00, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.842085 1 Li s 102 -10.405672 6 Li s - 10 -5.355691 1 Li s 6 -4.435306 1 Li s - 9 -3.717286 1 Li pz 7 -3.628984 1 Li px - 94 3.352140 6 Li s 97 -3.296051 6 Li pz - 73 -3.138744 5 Li s 95 -2.950260 6 Li px + 14 15.300157 1 Li s 102 -11.503886 6 Li s + 10 -5.584433 1 Li s 6 -4.719109 1 Li s + 7 -3.991441 1 Li px 9 -3.803245 1 Li pz + 53 3.323609 4 H s 33 3.074752 2 H s + 95 -2.905254 6 Li px 114 2.875065 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.118867D-01 - MO Center= -6.2D-01, -1.3D+00, -6.7D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.113548D-01 + MO Center= -5.0D-01, -1.5D+00, -6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.733958 5 Li s 131 -6.743646 7 Li s - 53 4.721838 4 H s 69 -4.693397 5 Li s - 127 4.572778 7 Li s 33 -4.309636 2 H s - 65 -2.959741 5 Li s 123 2.808646 7 Li s - 17 2.432210 1 Li pz 52 2.398607 4 H s + 53 -7.852855 4 H s 33 7.502241 2 H s + 69 6.340885 5 Li s 127 -6.032968 7 Li s + 73 -4.684124 5 Li s 131 4.605879 7 Li s + 52 -4.164259 4 H s 32 3.896653 2 H s + 65 3.845015 5 Li s 123 -3.565523 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.314271D-01 - MO Center= -4.4D-01, -5.5D-01, -3.7D-01, r^2= 2.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.316375D-01 + MO Center= -4.7D-01, -4.9D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.541183 1 Li s 131 -6.299412 7 Li s - 73 -5.947151 5 Li s 10 -2.847428 1 Li s - 123 2.543952 7 Li s 65 2.442100 5 Li s - 26 1.835000 1 Li dxz 127 1.828635 7 Li s - 69 1.804883 5 Li s 124 1.419450 7 Li px + 14 11.121105 1 Li s 131 -6.292191 7 Li s + 73 -6.171652 5 Li s 10 -2.941856 1 Li s + 123 2.670367 7 Li s 65 2.647461 5 Li s + 127 2.006889 7 Li s 69 1.937493 5 Li s + 26 1.644349 1 Li dxz 68 1.515687 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.572488D-01 - MO Center= -3.1D-01, 1.6D-01, -2.5D-01, r^2= 2.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.565738D-01 + MO Center= 3.6D-02, 9.0D-01, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.981144 6 Li s 14 -4.801241 1 Li s - 33 4.407181 2 H s 53 4.192044 4 H s - 98 -3.365988 6 Li s 131 -2.700139 7 Li s - 73 -1.973524 5 Li s 103 -1.782620 6 Li px - 105 -1.700639 6 Li pz 6 1.548574 1 Li s + 102 9.910924 6 Li s 131 -4.324412 7 Li s + 33 3.760045 2 H s 53 3.493759 4 H s + 73 -3.131116 5 Li s 98 -3.023665 6 Li s + 14 -1.863402 1 Li s 103 -1.758755 6 Li px + 105 -1.669681 6 Li pz 94 -1.530043 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.623407D-01 - MO Center= -2.7D-01, -1.1D+00, -2.9D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.581703D-01 + MO Center= -6.3D-02, -1.1D+00, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.304441 7 Li s 73 -9.408872 5 Li s - 53 7.146712 4 H s 33 -5.375942 2 H s - 15 4.832225 1 Li px 17 -4.809301 1 Li pz - 52 2.852012 4 H s 32 -2.728241 2 H s - 102 -2.289444 6 Li s 95 -2.268380 6 Li px + 14 4.516766 1 Li s 73 -4.248933 5 Li s + 33 -3.788966 2 H s 53 -2.905536 4 H s + 10 -2.762745 1 Li s 102 2.371115 6 Li s + 131 -2.373636 7 Li s 6 -2.257640 1 Li s + 127 2.119568 7 Li s 69 2.062556 5 Li s - Vector 83 Occ=0.000000D+00 E= 3.642207D-01 - MO Center= 6.3D-02, -2.4D-01, -4.5D-02, r^2= 1.8D+01 + Vector 83 Occ=0.000000D+00 E= 3.630965D-01 + MO Center= -3.6D-01, -1.4D+00, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.854016 5 Li s 102 -6.172550 6 Li s - 14 -4.335037 1 Li s 33 4.276072 2 H s - 10 2.281146 1 Li s 6 1.832698 1 Li s - 17 1.793048 1 Li pz 127 -1.770387 7 Li s - 76 1.621452 5 Li pz 94 1.586720 6 Li s + 131 -13.476122 7 Li s 73 12.532271 5 Li s + 33 7.175846 2 H s 53 -7.111447 4 H s + 17 5.857757 1 Li pz 15 -5.787387 1 Li px + 32 3.075895 2 H s 52 -3.012184 4 H s + 95 2.437516 6 Li px 97 -2.318752 6 Li pz - Vector 84 Occ=0.000000D+00 E= 3.650684D-01 - MO Center= 1.8D-01, 6.4D-01, -2.7D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.639091D-01 + MO Center= -3.8D-01, -7.1D-02, -2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.553458 6 Li s 73 -3.799295 5 Li s - 14 -3.445048 1 Li s 53 2.995903 4 H s - 131 -2.759932 7 Li s 98 -2.408580 6 Li s - 33 2.371222 2 H s 105 -1.815152 6 Li pz - 103 -1.781873 6 Li px 42 1.085472 3 H s + 102 7.149682 6 Li s 73 -3.892330 5 Li s + 53 3.045274 4 H s 14 -2.107858 1 Li s + 98 -1.540122 6 Li s 105 -1.304697 6 Li pz + 17 -1.159687 1 Li pz 103 -1.161560 6 Li px + 33 1.086717 2 H s 97 1.080854 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.719868D-01 - MO Center= -4.0D-01, -1.3D+00, -9.4D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.709999D-01 + MO Center= -4.7D-01, -1.3D+00, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.996750 1 Li s 94 -2.343768 6 Li s - 102 -2.002392 6 Li s 98 -1.981954 6 Li s - 10 1.918676 1 Li s 131 -1.731157 7 Li s - 33 1.482843 2 H s 73 -1.149484 5 Li s - 53 1.114385 4 H s 66 -1.069689 5 Li px + 14 5.302710 1 Li s 73 -2.910401 5 Li s + 94 -2.753705 6 Li s 98 -1.921803 6 Li s + 131 -1.703183 7 Li s 10 1.539227 1 Li s + 115 1.289279 6 Li dyy 112 1.244947 6 Li dxx + 117 1.108417 6 Li dzz 66 -1.052777 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.722743D-01 - MO Center= -1.2D+00, -1.4D+00, -2.5D-01, r^2= 1.6D+01 + Vector 86 Occ=0.000000D+00 E= 3.728871D-01 + MO Center= -6.1D-01, -1.5D+00, -9.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.656067 5 Li s 14 -1.406026 1 Li s - 125 -1.141391 7 Li py 67 1.064722 5 Li py - 121 0.845332 7 Li py 94 0.805012 6 Li s - 63 -0.757312 5 Li py 53 -0.747469 4 H s - 129 0.744845 7 Li py 98 0.732784 6 Li s + 67 1.258746 5 Li py 125 -1.185773 7 Li py + 63 -0.913157 5 Li py 121 0.853654 7 Li py + 71 -0.777228 5 Li py 129 0.724396 7 Li py + 28 0.542465 1 Li dyz 25 -0.539704 1 Li dxy + 75 0.289844 5 Li py 133 -0.275941 7 Li py - Vector 87 Occ=0.000000D+00 E= 3.861875D-01 - MO Center= 2.2D-02, -1.5D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.847041D-01 + MO Center= -4.5D-01, -1.5D+00, -8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.845530 6 Li s 33 -3.136142 2 H s - 131 -2.163145 7 Li s 73 -1.953074 5 Li s - 94 -1.848000 6 Li s 53 -1.683848 4 H s - 112 1.517788 6 Li dxx 115 1.481639 6 Li dyy - 117 1.192242 6 Li dzz 13 1.153358 1 Li pz + 102 4.164930 6 Li s 33 -3.165273 2 H s + 53 -2.755515 4 H s 73 -2.144772 5 Li s + 131 -1.886461 7 Li s 94 -1.763895 6 Li s + 112 1.582409 6 Li dxx 115 1.583587 6 Li dyy + 117 1.486019 6 Li dzz 69 1.458161 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.886248D-01 - MO Center= -5.9D-01, -1.2D+00, 5.7D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.867656D-01 + MO Center= -1.9D-01, -1.4D+00, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.149279 4 H s 33 -2.039829 2 H s - 102 -1.246898 6 Li s 11 -1.123679 1 Li px - 117 -0.894530 6 Li dzz 131 0.779644 7 Li s - 126 -0.755793 7 Li pz 31 -0.685449 2 H s - 7 0.673191 1 Li px 141 0.676177 7 Li dxx + 33 2.948528 2 H s 53 -2.664667 4 H s + 11 0.913185 1 Li px 13 -0.751988 1 Li pz + 31 0.702510 2 H s 141 -0.705505 7 Li dxx + 99 0.700898 6 Li px 117 0.672955 6 Li dzz + 51 -0.632295 4 H s 131 -0.589289 7 Li s - Vector 89 Occ=0.000000D+00 E= 3.934545D-01 - MO Center= 6.1D-01, -9.1D-01, 6.3D-01, r^2= 8.3D+00 + Vector 89 Occ=0.000000D+00 E= 3.913345D-01 + MO Center= 7.3D-01, -7.2D-01, 7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.438964 6 Li s 53 1.414830 4 H s - 96 -1.270034 6 Li py 92 1.113923 6 Li py - 100 1.097756 6 Li py 33 1.068086 2 H s - 73 -1.063235 5 Li s 131 -1.011785 7 Li s - 98 -0.877689 6 Li s 97 0.759420 6 Li pz + 96 1.480148 6 Li py 92 -1.139726 6 Li py + 102 1.123461 6 Li s 100 -1.054355 6 Li py + 104 0.576820 6 Li py 42 0.517730 3 H s + 8 -0.495087 1 Li py 73 -0.401863 5 Li s + 149 0.383390 8 H s 131 -0.379437 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.112215D-01 - MO Center= -9.9D-01, -1.6D+00, -9.7D-01, r^2= 7.2D+00 + Vector 90 Occ=0.000000D+00 E= 4.121396D-01 + MO Center= -7.7D-01, -1.1D+00, -7.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.684959 1 Li py 53 1.369117 4 H s - 33 1.362278 2 H s 12 -1.176568 1 Li py - 4 -1.110886 1 Li py 98 -0.994825 6 Li s - 16 0.768769 1 Li py 94 -0.649379 6 Li s - 32 0.593102 2 H s 52 0.572384 4 H s + 33 3.031883 2 H s 53 2.783182 4 H s + 95 1.626702 6 Li px 8 1.588083 1 Li py + 98 -1.584215 6 Li s 97 1.480655 6 Li pz + 114 -1.244397 6 Li dxz 26 1.182594 1 Li dxz + 112 -1.160093 6 Li dxx 102 1.153321 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.145394D-01 - MO Center= -7.5D-02, -1.5D+00, -1.2D-01, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.133030D-01 + MO Center= -4.3D-01, -1.7D+00, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.661413 4 H s 33 4.072799 2 H s - 97 2.806820 6 Li pz 95 2.531211 6 Li px - 98 -2.345010 6 Li s 26 2.311500 1 Li dxz - 7 2.211869 1 Li px 9 2.173874 1 Li pz - 117 -2.142423 6 Li dzz 114 -2.059339 6 Li dxz + 33 4.366766 2 H s 53 3.951629 4 H s + 95 2.532757 6 Li px 98 -2.333360 6 Li s + 97 2.279724 6 Li pz 26 1.970413 1 Li dxz + 14 1.922117 1 Li s 114 -1.918027 6 Li dxz + 7 1.858699 1 Li px 112 -1.806222 6 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.216744D-01 - MO Center= -3.7D-01, -1.3D+00, -1.5D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.245209D-01 + MO Center= -1.9D-01, -1.4D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.547477 2 H s 53 -3.901196 4 H s - 32 2.944527 2 H s 95 2.916057 6 Li px - 97 -2.729206 6 Li pz 52 -2.554742 4 H s - 73 -2.424462 5 Li s 131 2.335579 7 Li s - 126 1.729432 7 Li pz 127 -1.680716 7 Li s + 53 -5.371886 4 H s 33 5.216567 2 H s + 97 -3.176785 6 Li pz 32 2.915015 2 H s + 52 -2.900027 4 H s 95 2.905306 6 Li px + 69 2.328675 5 Li s 131 2.297691 7 Li s + 73 -2.263321 5 Li s 127 -2.209178 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.463520D-01 - MO Center= -7.3D-01, -1.3D+00, -6.8D-01, r^2= 1.6D+01 + Vector 93 Occ=0.000000D+00 E= 4.493618D-01 + MO Center= -6.3D-01, -1.3D+00, -7.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.524971 4 H s 33 5.651906 2 H s - 26 -4.970127 1 Li dxz 98 -4.268860 6 Li s - 68 -3.371814 5 Li pz 124 -3.262293 7 Li px - 52 2.957801 4 H s 88 -2.837492 5 Li dzz - 141 -2.771596 7 Li dxx 146 -2.545358 7 Li dzz + 53 6.282630 4 H s 33 6.166180 2 H s + 26 -5.260415 1 Li dxz 98 -4.440137 6 Li s + 68 -3.230610 5 Li pz 124 -3.024965 7 Li px + 88 -2.737462 5 Li dzz 83 -2.609198 5 Li dxx + 141 -2.571144 7 Li dxx 146 -2.540798 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.587190D-01 - MO Center= 8.2D-01, 4.2D+00, 8.3D-01, r^2= 2.9D+00 + Vector 94 Occ=0.000000D+00 E= 4.624625D-01 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.905596 7 Li s 73 1.808457 5 Li s - 15 -0.509065 1 Li px 17 0.497113 1 Li pz - 32 0.483478 2 H s 9 -0.463508 1 Li pz - 47 -0.405172 3 H px 49 0.403625 3 H pz - 154 -0.402997 8 H px 156 0.401337 8 H pz + 52 -2.264179 4 H s 32 2.190920 2 H s + 9 -2.057204 1 Li pz 7 1.946164 1 Li px + 69 1.574319 5 Li s 127 -1.564630 7 Li s + 13 1.524595 1 Li pz 11 -1.502662 1 Li px + 33 1.412803 2 H s 53 -1.378582 4 H s - Vector 95 Occ=0.000000D+00 E= 4.718614D-01 - MO Center= -8.9D-01, -1.6D+00, -9.4D-01, r^2= 8.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.699427D-01 + MO Center= -5.7D-01, -1.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.627923 7 Li s 73 -5.492557 5 Li s - 32 5.090091 2 H s 52 -4.713745 4 H s - 7 4.080426 1 Li px 9 -3.975954 1 Li pz - 127 -3.953826 7 Li s 33 3.892437 2 H s - 69 3.729041 5 Li s 53 -3.396956 4 H s + 73 6.841068 5 Li s 131 -6.748414 7 Li s + 52 4.542959 4 H s 32 -4.511844 2 H s + 33 -4.532518 2 H s 69 -4.313169 5 Li s + 53 4.272484 4 H s 127 4.292753 7 Li s + 9 3.721841 1 Li pz 7 -3.450402 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.867820D-01 - MO Center= -6.0D-01, -1.1D+00, -5.6D-01, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 4.876166D-01 + MO Center= -5.9D-01, -1.3D+00, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.750536 1 Li dzz 24 3.644754 1 Li dxx - 9 3.021980 1 Li pz 7 2.565354 1 Li px - 97 2.573614 6 Li pz 102 2.427020 6 Li s - 95 2.323142 6 Li px 32 -2.254433 2 H s - 6 -2.175685 1 Li s 27 2.032688 1 Li dyy + 24 3.793102 1 Li dxx 29 3.794331 1 Li dzz + 7 3.170228 1 Li px 9 3.021844 1 Li pz + 95 2.812346 6 Li px 97 2.588235 6 Li pz + 112 -2.251267 6 Li dxx 114 -2.210084 6 Li dxz + 117 -2.142418 6 Li dzz 102 2.059645 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.039350D-01 - MO Center= 7.2D-01, 3.5D+00, 7.6D-01, r^2= 8.7D+00 + Vector 97 Occ=0.000000D+00 E= 4.951561D-01 + MO Center= 7.1D-01, 3.5D+00, 7.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.143144 6 Li s 53 -5.796542 4 H s - 33 -5.318717 2 H s 52 -1.923207 4 H s - 32 -1.788792 2 H s 99 -1.681107 6 Li px - 102 -1.687456 6 Li s 94 1.654589 6 Li s - 101 -1.640610 6 Li pz 10 -1.533772 1 Li s + 98 4.583905 6 Li s 33 -3.746147 2 H s + 53 -3.668298 4 H s 94 1.822621 6 Li s + 99 -1.260824 6 Li px 14 1.249140 1 Li s + 101 -1.248317 6 Li pz 124 1.182628 7 Li px + 68 1.169995 5 Li pz 6 1.112306 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.209431D-01 + MO Center= -3.3D-01, -1.4D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.955326 7 Li s 73 2.920547 5 Li s + 65 2.513938 5 Li s 123 -2.480348 7 Li s + 88 -2.262719 5 Li dzz 141 2.267134 7 Li dxx + 9 -2.249515 1 Li pz 124 2.231958 7 Li px + 68 -2.194929 5 Li pz 7 2.103179 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.303550D-01 + MO Center= 4.4D-01, 1.6D+00, 4.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.368058 4 H s 33 6.231898 2 H s + 98 -4.780924 6 Li s 52 3.981877 4 H s + 32 3.829998 2 H s 42 2.605593 3 H s + 117 -2.526199 6 Li dzz 149 -2.491116 8 H s + 112 -2.475014 6 Li dxx 97 2.361787 6 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.359899D-01 + MO Center= 4.3D-01, 1.8D+00, 4.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.012037 6 Li s 53 5.924330 4 H s + 33 5.795507 2 H s 14 -4.119569 1 Li s + 52 3.923307 4 H s 32 3.766357 2 H s + 98 -3.356995 6 Li s 149 2.839175 8 H s + 42 -2.631662 3 H s 117 -2.353171 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.096759D-01 + MO Center= 1.6D-01, -1.5D+00, 2.5D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.863365 4 H s 32 8.596535 2 H s + 97 -3.452717 6 Li pz 95 3.275983 6 Li px + 65 3.000385 5 Li s 123 -2.990442 7 Li s + 68 2.870088 5 Li pz 33 2.651255 2 H s + 124 -2.615815 7 Li px 53 -2.396118 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.283142D-01 + MO Center= -4.9D-02, -1.5D+00, 9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.343599 2 H s 52 7.718176 4 H s + 94 -5.540320 6 Li s 6 -3.412342 1 Li s + 124 -3.380757 7 Li px 68 -3.309721 5 Li pz + 95 2.941053 6 Li px 33 2.795784 2 H s + 97 2.788317 6 Li pz 123 -2.665082 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.629301D-01 + MO Center= -5.3D-02, -1.3D+00, -2.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.512701 2 H s 52 -1.434607 4 H s + 38 0.828891 2 H py 58 -0.808160 4 H py + 123 -0.594490 7 Li s 95 0.580711 6 Li px + 97 -0.574658 6 Li pz 65 0.555784 5 Li s + 33 0.503664 2 H s 53 -0.480160 4 H s + + Vector 104 Occ=0.000000D+00 E= 6.956672D-01 + MO Center= 1.3D-03, -1.3D+00, -8.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848199 4 H py 38 0.827897 2 H py + 52 0.810194 4 H s 32 0.759036 2 H s + 94 -0.706080 6 Li s 14 -0.553351 1 Li s + 102 0.478018 6 Li s 87 -0.464776 5 Li dyz + 142 -0.442961 7 Li dxy 98 0.340615 6 Li s + + Vector 105 Occ=0.000000D+00 E= 7.599829D-01 + MO Center= -4.1D-01, -1.5D+00, -4.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.448569 2 H s 52 -3.025713 4 H s + 7 1.697718 1 Li px 9 -1.695831 1 Li pz + 24 1.463762 1 Li dxx 29 -1.325856 1 Li dzz + 33 1.200801 2 H s 95 1.154118 6 Li px + 97 -0.940127 6 Li pz 57 0.877641 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.956018D-01 + MO Center= 1.7D-01, -1.4D+00, 8.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.070879 2 H s 33 1.067328 2 H s + 95 1.058690 6 Li px 117 1.044863 6 Li dzz + 112 -1.010981 6 Li dxx 97 -0.995900 6 Li pz + 53 -0.948389 4 H s 65 -0.937698 5 Li s + 52 -0.851403 4 H s 59 -0.818653 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.174729D-01 + MO Center= -2.1D-01, -1.1D+00, -2.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.242731 4 H s 6 2.210579 1 Li s + 32 -2.202319 2 H s 33 1.773022 2 H s + 53 1.694820 4 H s 102 1.607685 6 Li s + 98 -1.517757 6 Li s 14 -1.456243 1 Li s + 7 1.271997 1 Li px 9 1.255229 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.302267D-01 + MO Center= 7.6D-01, 4.3D+00, 7.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.322472 6 Li s 98 -1.382967 6 Li s + 33 1.201027 2 H s 53 1.187998 4 H s + 131 -0.904238 7 Li s 73 -0.833969 5 Li s + 148 -0.736960 8 H s 41 -0.724367 3 H s + 42 0.660694 3 H s 47 0.638410 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.523559D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844240 3 H px 49 -0.846102 3 H pz + 154 -0.844469 8 H px 156 0.846275 8 H pz + 33 0.222188 2 H s 32 0.212817 2 H s + 52 -0.200334 4 H s 53 -0.195328 4 H s + 73 -0.179398 5 Li s 131 0.170969 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.529867D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.178430 3 H py 155 -1.180220 8 H py + 102 -0.483731 6 Li s 94 -0.351364 6 Li s + 131 0.304178 7 Li s 73 0.299058 5 Li s + 32 0.265698 2 H s 52 0.240207 4 H s + 10 0.176537 1 Li s 6 -0.138223 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.701356D-01 + MO Center= -2.0D-01, -1.3D+00, -1.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.759032 7 Li s 65 1.743424 5 Li s + 127 1.116308 7 Li s 33 -1.089617 2 H s + 53 -1.076651 4 H s 69 1.016327 5 Li s + 94 -0.948930 6 Li s 115 0.908198 6 Li dyy + 98 -0.866718 6 Li s 131 -0.720379 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.067153D+00 + MO Center= -9.3D-01, -1.4D+00, -3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.013218 7 Li dyz 136 0.920895 7 Li dxy + 78 -0.876204 5 Li dxy 81 -0.812984 5 Li dyz + 145 -0.455063 7 Li dyz 84 0.388456 5 Li dxy + 33 -0.374874 2 H s 142 -0.362449 7 Li dxy + 87 0.317822 5 Li dyz 107 -0.310763 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.072912D+00 + MO Center= -3.8D-01, -1.4D+00, -9.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.092572 5 Li dxy 139 0.983415 7 Li dyz + 81 0.887684 5 Li dyz 136 0.756269 7 Li dxy + 102 0.638586 6 Li s 84 -0.506021 5 Li dxy + 53 -0.460540 4 H s 145 -0.461643 7 Li dyz + 33 -0.396869 2 H s 14 -0.386500 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.078860D+00 + MO Center= -1.2D+00, -1.5D+00, -2.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.720247 7 Li dyy 6 -0.634292 1 Li s + 137 -0.605209 7 Li dxz 140 -0.597434 7 Li dzz + 80 0.589221 5 Li dyy 73 -0.575034 5 Li s + 77 -0.527006 5 Li dxx 14 0.463474 1 Li s + 53 -0.456305 4 H s 79 -0.453288 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.083580D+00 + MO Center= -2.6D-01, -1.5D+00, -1.2D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.750463 7 Li s 73 1.719612 5 Li s + 33 -0.895413 2 H s 17 0.806538 1 Li pz + 15 -0.797159 1 Li px 79 -0.753421 5 Li dxz + 80 0.707802 5 Li dyy 137 0.642122 7 Li dxz + 53 0.585272 4 H s 138 -0.585594 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.096098D+00 + MO Center= -1.9D-01, -1.4D+00, -8.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.017924 5 Li dxy 81 -0.952608 5 Li dyz + 139 -0.847989 7 Li dyz 136 0.809930 7 Li dxy + 84 -0.559630 5 Li dxy 145 0.467707 7 Li dyz + 87 0.450015 5 Li dyz 110 0.433685 6 Li dyz + 33 -0.385865 2 H s 142 -0.376728 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.097810D+00 + MO Center= -9.3D-01, -1.4D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.073776 7 Li dxy 139 -0.958413 7 Li dyz + 81 0.921337 5 Li dyz 78 -0.810345 5 Li dxy + 142 -0.513340 7 Li dxy 145 0.505727 7 Li dyz + 33 -0.476510 2 H s 87 -0.443833 5 Li dyz + 84 0.424172 5 Li dxy 107 -0.369237 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.114273D+00 + MO Center= -7.7D-01, -1.5D+00, -7.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.599691 1 Li s 6 3.433087 1 Li s + 10 2.169746 1 Li s 131 1.394265 7 Li s + 73 1.325764 5 Li s 27 -1.201358 1 Li dyy + 137 -1.034435 7 Li dxz 79 -1.003602 5 Li dxz + 143 1.002026 7 Li dxz 85 0.951922 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.120535D+00 + MO Center= 3.5D-01, -1.3D+00, 4.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.299879 6 Li s 53 -2.548943 4 H s + 33 -2.402334 2 H s 98 2.346832 6 Li s + 123 2.320695 7 Li s 65 2.299285 5 Li s + 102 -1.964407 6 Li s 6 -1.497461 1 Li s + 115 -1.275738 6 Li dyy 52 -1.231545 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.121431D+00 + MO Center= -7.4D-02, -1.4D+00, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.686716 4 H s 33 3.587010 2 H s + 65 3.256570 5 Li s 123 -3.069849 7 Li s + 52 -2.158903 4 H s 32 2.141615 2 H s + 69 1.901365 5 Li s 127 -1.761142 7 Li s + 97 -1.311724 6 Li pz 95 1.211074 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.137815D+00 + MO Center= 7.7D-01, -1.3D+00, 7.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.338548 6 Li dxy 110 1.252861 6 Li dyz + 113 -0.804856 6 Li dxy 102 0.772812 6 Li s + 116 -0.760484 6 Li dyz 136 0.455524 7 Li dxy + 81 0.438413 5 Li dyz 131 -0.366777 7 Li s + 73 -0.364794 5 Li s 142 -0.324103 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.150806D+00 + MO Center= 6.8D-01, -1.3D+00, 6.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.298410 6 Li dyz 107 1.211809 6 Li dxy + 116 0.658929 6 Li dyz 113 -0.649491 6 Li dxy + 81 -0.586608 5 Li dyz 136 0.543986 7 Li dxy + 53 -0.430545 4 H s 87 0.413583 5 Li dyz + 142 -0.381342 7 Li dxy 22 0.352796 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152276D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.387714 1 Li dxy 22 1.339162 1 Li dyz + 25 -0.815908 1 Li dxy 28 -0.796558 1 Li dyz + 33 -0.338471 2 H s 14 -0.327381 1 Li s + 116 -0.284298 6 Li dyz 102 0.260094 6 Li s + 53 -0.249508 4 H s 20 -0.224553 1 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.159707D+00 + MO Center= -7.9D-01, -1.5D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.845361 5 Li s 131 -1.731508 7 Li s + 69 -1.627614 5 Li s 127 1.581071 7 Li s + 123 1.281428 7 Li s 65 -1.273916 5 Li s + 13 -1.097056 1 Li pz 11 1.069930 1 Li px + 85 1.062551 5 Li dxz 143 -1.008368 7 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.172977D+00 + MO Center= 3.4D-01, -1.4D+00, 3.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.160703 1 Li s 108 1.674044 6 Li dxz + 14 -1.332001 1 Li s 114 -1.179017 6 Li dxz + 94 1.120417 6 Li s 21 -0.902064 1 Li dyy + 24 -0.834687 1 Li dxx 112 -0.809279 6 Li dxx + 117 -0.811874 6 Li dzz 29 -0.794814 1 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.184222D+00 + MO Center= -3.7D-01, -1.5D+00, -3.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.848604 6 Li s 6 -4.436823 1 Li s + 14 2.433164 1 Li s 115 -1.803159 6 Li dyy + 10 -1.747283 1 Li s 102 -1.750265 6 Li s + 27 1.685210 1 Li dyy 112 -1.409469 6 Li dxx + 117 -1.408170 6 Li dzz 98 1.299418 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.193870D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.403849 1 Li dyz 19 1.396622 1 Li dxy + 25 -0.933791 1 Li dxy 28 0.937572 1 Li dyz + 145 0.368027 7 Li dyz 84 -0.361575 5 Li dxy + 87 0.235849 5 Li dyz 142 -0.232191 7 Li dxy + 65 0.214788 5 Li s 107 0.206606 6 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.259079D+00 + MO Center= -8.8D-01, -1.5D+00, -8.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.023027 5 Li s 131 -1.868613 7 Li s + 17 1.191775 1 Li pz 15 -1.179785 1 Li px + 33 1.037697 2 H s 52 0.962127 4 H s + 23 0.910974 1 Li dzz 18 -0.892895 1 Li dxx + 123 -0.862822 7 Li s 53 -0.794447 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.302713D+00 + MO Center= -7.0D-01, -1.5D+00, -7.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.023955 5 Li s 123 5.831678 7 Li s + 14 4.033449 1 Li s 94 -2.899235 6 Li s + 131 -1.897235 7 Li s 73 -1.846640 5 Li s + 86 -1.703536 5 Li dyy 6 -1.639653 1 Li s + 26 1.644082 1 Li dxz 144 -1.633246 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.343060D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.444942 3 H s 148 -6.444101 8 H s + 47 2.821553 3 H px 49 2.816226 3 H pz + 154 2.822681 8 H px 156 2.817366 8 H pz + 42 1.053804 3 H s 149 -1.058620 8 H s + 14 1.037699 1 Li s 102 -0.935261 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.378539D+00 + MO Center= -3.7D-01, -1.5D+00, -6.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.901619 5 Li s 123 4.146136 7 Li s + 6 2.484946 1 Li s 98 -2.165696 6 Li s + 83 -2.068359 5 Li dxx 86 -1.897787 5 Li dyy + 88 -1.906171 5 Li dzz 146 -1.782578 7 Li dzz + 53 1.744949 4 H s 26 -1.729892 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.412224D+00 + MO Center= -3.5D-01, -1.4D+00, 1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.106103 7 Li s 65 -9.890776 5 Li s + 141 -4.038749 7 Li dxx 146 -4.002663 7 Li dzz + 144 -3.793167 7 Li dyy 88 3.616436 5 Li dzz + 83 3.550778 5 Li dxx 86 3.360034 5 Li dyy + 135 -2.250053 7 Li dxx 33 2.191020 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.466942D+00 + MO Center= -5.4D-01, -1.5D+00, -7.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.893870 5 Li s 123 13.214842 7 Li s + 88 -5.502542 5 Li dzz 141 -5.222578 7 Li dxx + 83 -4.791738 5 Li dxx 86 -4.678625 5 Li dyy + 146 -4.559455 7 Li dzz 144 -4.457435 7 Li dyy + 53 3.934489 4 H s 33 3.900902 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.491240D+00 + MO Center= -4.2D-01, -1.4D+00, -2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.220717 7 Li s 65 12.013162 5 Li s + 141 4.406888 7 Li dxx 88 -4.361210 5 Li dzz + 146 4.067316 7 Li dzz 83 -3.989798 5 Li dxx + 144 3.895139 7 Li dyy 86 -3.845221 5 Li dyy + 138 2.258949 7 Li dyy 80 -2.216821 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.524922D+00 + MO Center= 4.5D-01, -1.3D+00, 4.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.477348 6 Li s 6 10.865957 1 Li s + 112 -7.168440 6 Li dxx 117 -7.162309 6 Li dzz + 115 -6.529421 6 Li dyy 29 -3.894411 1 Li dzz + 24 -3.854280 1 Li dxx 109 -3.651662 6 Li dyy + 27 -3.608871 1 Li dyy 90 -3.521701 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.582233D+00 + MO Center= -5.8D-01, -1.5D+00, -5.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.060184 1 Li s 94 -10.422594 6 Li s + 24 -7.541104 1 Li dxx 29 -7.557690 1 Li dzz + 27 -6.437499 1 Li dyy 112 4.394981 6 Li dxx + 117 4.409002 6 Li dzz 21 -3.804655 1 Li dyy + 115 3.658834 6 Li dyy 2 -3.587333 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250568D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.774284 6 Li s 41 -1.435378 3 H s + 148 -1.421025 8 H s 131 -1.312288 7 Li s + 73 -1.230208 5 Li s 40 1.124750 3 H s + 147 1.122325 8 H s 33 1.111041 2 H s + 53 1.080437 4 H s 42 1.038072 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368736D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.698462 3 H s 148 -3.700879 8 H s + 102 2.185186 6 Li s 42 -1.959098 3 H s + 149 1.968409 8 H s 14 -1.648825 1 Li s + 150 -1.366291 8 H s 43 1.327283 3 H s + 40 -1.097934 3 H s 147 1.100543 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.416324D+00 + MO Center= 2.4D-01, -1.4D+00, -2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.276380 4 H s 32 4.321099 2 H s + 51 -2.421020 4 H s 31 -1.965766 2 H s + 68 -1.724950 5 Li pz 97 1.412088 6 Li pz + 124 -1.404081 7 Li px 117 -1.343431 6 Li dzz + 50 1.307283 4 H s 53 1.248216 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.431083D+00 + MO Center= -2.3D-01, -1.4D+00, 2.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.303771 2 H s 52 -4.182536 4 H s + 31 -2.379741 2 H s 51 1.895069 4 H s + 95 1.682651 6 Li px 124 -1.505280 7 Li px + 97 -1.393281 6 Li pz 33 1.351099 2 H s + 30 1.301476 2 H s 68 1.171762 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.233110D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.907961 6 Li s 41 -0.556881 3 H s + 148 -0.546114 8 H s 44 -0.518393 3 H px + 46 -0.517435 3 H pz 151 0.519961 8 H px + 153 0.518978 8 H pz 98 -0.419750 6 Li s + 131 -0.410741 7 Li s 73 -0.391379 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.545280D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.785490 7 Li s 73 0.775963 5 Li s + 44 0.591663 3 H px 46 -0.593368 3 H pz + 151 0.587678 8 H px 153 -0.589328 8 H pz + 17 0.287180 1 Li pz 47 -0.284388 3 H px + 49 0.285242 3 H pz 15 -0.281748 1 Li px + + Vector 143 Occ=0.000000D+00 E= 3.564235D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.296422 6 Li s 33 -1.080889 2 H s + 53 -1.054550 4 H s 45 -0.829550 3 H py + 152 -0.832339 8 H py 48 0.407709 3 H py + 155 0.406959 8 H py 99 -0.321587 6 Li px + 101 -0.320138 6 Li pz 14 0.290516 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696545D+00 + MO Center= 3.4D-04, -1.4D+00, -3.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876861 2 H py 55 -0.879199 4 H py + 38 -0.550317 2 H py 58 0.550152 4 H py + 52 0.194211 4 H s 32 -0.192095 2 H s + 53 0.180640 4 H s 33 -0.179561 2 H s + 113 -0.121108 6 Li dxy 116 0.121420 6 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.720668D+00 + MO Center= -6.1D-03, -1.4D+00, -2.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882962 2 H py 55 0.879867 4 H py + 38 -0.569879 2 H py 58 -0.566230 4 H py + 52 -0.151338 4 H s 32 -0.150130 2 H s + 87 0.136173 5 Li dyz 142 0.133313 7 Li dxy + 96 0.131806 6 Li py 102 -0.111401 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.819631D+00 + MO Center= 2.4D-01, -1.4D+00, -3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.427897 1 Li s 54 -0.939930 4 H px + 57 0.703388 4 H px 36 -0.690529 2 H pz + 7 0.673186 1 Li px 52 -0.607878 4 H s + 10 -0.602341 1 Li s 39 0.517323 2 H pz + 9 0.487828 1 Li pz 102 0.482870 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.835772D+00 + MO Center= -3.0D-01, -1.4D+00, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.000164 2 H pz 131 0.950461 7 Li s + 73 -0.923941 5 Li s 54 -0.778285 4 H px + 39 -0.761490 2 H pz 32 0.757535 2 H s + 9 -0.691032 1 Li pz 52 -0.651754 4 H s + 57 0.590434 4 H px 17 -0.560636 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.846041D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642477 8 H px 153 0.644490 8 H pz + 44 0.638930 3 H px 46 -0.640886 3 H pz + 156 -0.467201 8 H pz 47 -0.464196 3 H px + 49 0.465612 3 H pz 154 0.465734 8 H px + 73 0.090093 5 Li s 131 -0.087363 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.846716D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902451 3 H py 152 -0.898403 8 H py + 48 -0.656078 3 H py 155 0.652368 8 H py + 102 0.215389 6 Li s 131 -0.143117 7 Li s + 73 -0.126174 5 Li s 10 -0.089783 1 Li s + 151 0.084852 8 H px 44 -0.081769 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.979098D+00 + MO Center= 4.1D-01, -1.4D+00, -4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.388362 5 Li s 56 -1.061314 4 H pz + 59 0.945329 4 H pz 123 -0.859966 7 Li s + 34 0.721519 2 H px 37 -0.645751 2 H px + 94 -0.600473 6 Li s 131 0.422599 7 Li s + 86 -0.414634 5 Li dyy 73 -0.400687 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.990752D+00 + MO Center= -4.0D-01, -1.4D+00, 4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.703320 6 Li s 123 -1.509042 7 Li s + 65 -1.002334 5 Li s 34 0.975932 2 H px + 37 -0.881672 2 H px 115 -0.751431 6 Li dyy + 6 0.621014 1 Li s 117 -0.603765 6 Li dzz + 56 0.596450 4 H pz 59 -0.538982 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.303550D+00 + MO Center= -3.2D-01, -1.4D+00, -1.9D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.064265 6 Li s 123 3.015999 7 Li s + 65 2.909428 5 Li s 6 -1.282877 1 Li s + 33 -0.983654 2 H s 53 -0.954391 4 H s + 118 -0.928053 7 Li s 60 -0.889603 5 Li s + 89 -0.878403 6 Li s 144 -0.726995 7 Li dyy + + Vector 153 Occ=0.000000D+00 E= 4.318415D+00 + MO Center= -6.5D-01, -1.5D+00, -7.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.284593 5 Li s 123 -3.206428 7 Li s + 60 -1.151704 5 Li s 118 1.127763 7 Li s + 61 0.923521 5 Li s 119 -0.905275 7 Li s + 73 0.883023 5 Li s 131 -0.869552 7 Li s + 83 -0.827384 5 Li dxx 86 -0.828970 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.354579D+00 + MO Center= -7.3D-01, -1.5D+00, -7.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.297970 1 Li s 65 1.380287 5 Li s + 123 1.307560 7 Li s 1 -1.268607 1 Li s + 2 1.056521 1 Li s 102 -1.029092 6 Li s + 27 -0.826573 1 Li dyy 94 -0.827160 6 Li s + 98 0.811866 6 Li s 24 -0.765963 1 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.419728D+00 + MO Center= 1.2D-01, -1.4D+00, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.701207 6 Li s 6 2.627349 1 Li s + 89 -1.198100 6 Li s 90 1.067161 6 Li s + 1 -0.871409 1 Li s 106 -0.719141 6 Li dxx + 111 -0.712192 6 Li dzz 27 -0.686788 1 Li dyy + 2 0.681767 1 Li s 24 -0.662334 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.034114D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.621674 3 H s 148 -1.622827 8 H s + 47 0.929919 3 H px 49 0.928171 3 H pz + 154 0.929296 8 H px 156 0.927535 8 H pz + 44 -0.818403 3 H px 46 -0.816865 3 H pz + 151 -0.817642 8 H px 153 -0.816092 8 H pz alpha - beta orbital overlaps @@ -210631,98 +326553,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.746 0.884 0.709 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.763 0.902 0.717 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.915 0.767 0.885 0.978 0.827 0.815 0.889 0.698 0.740 0.644 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.977 0.736 0.900 0.988 0.927 0.896 0.899 0.777 0.756 0.584 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 20 22 25 28 26 24 30 29 - overlap 0.573 0.711 0.556 0.722 0.606 0.820 0.748 0.555 0.813 0.752 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.692 0.722 0.554 0.708 0.808 0.988 0.923 0.596 0.739 0.509 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 31 33 35 34 38 39 36 37 40 - overlap 0.554 0.631 0.747 0.789 0.702 0.881 0.685 0.846 0.883 0.972 + beta 29 34 33 36 35 38 39 32 37 40 + overlap 0.641 0.669 0.801 0.793 0.811 0.681 0.808 0.700 0.686 0.954 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 46 45 48 51 50 - overlap 0.914 0.892 0.853 0.675 0.667 0.601 0.696 0.830 0.730 0.877 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.905 0.920 0.895 0.891 0.889 0.819 0.967 0.729 0.851 0.810 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 52 54 53 56 55 57 59 57 60 - overlap 0.823 0.942 0.932 0.956 0.946 0.963 0.647 0.747 0.719 0.938 + beta 50 53 52 54 56 55 59 57 58 60 + overlap 0.846 0.923 0.939 0.825 0.802 0.962 0.777 0.973 0.957 0.758 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.965 0.957 0.945 0.964 0.937 0.967 0.992 0.994 0.953 0.944 + beta 62 61 63 64 65 66 67 68 69 70 + overlap 0.972 0.961 0.962 0.969 0.955 0.976 0.992 0.995 0.957 0.947 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 79 80 - overlap 0.978 0.910 0.920 0.901 0.920 0.936 0.918 0.957 0.909 0.899 + beta 71 72 72 74 75 77 76 78 79 80 + overlap 0.978 0.696 0.703 0.994 0.986 0.962 0.935 0.953 0.957 0.861 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 82 84 87 88 89 86 91 - overlap 0.768 0.672 0.831 0.911 0.655 0.848 0.953 0.694 0.904 0.717 + beta 82 81 85 83 87 84 88 89 86 89 + overlap 0.873 0.771 0.839 0.957 0.792 0.708 0.977 0.616 0.975 0.551 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 90 93 94 95 96 97 99 98 100 - overlap 0.978 0.832 0.817 0.997 0.997 0.993 0.996 0.769 0.924 0.700 + overlap 0.992 0.717 0.708 0.986 0.986 0.986 0.986 0.919 0.991 0.922 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.997 0.997 1.000 1.000 1.000 + overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.988 0.989 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 118 119 116 120 - overlap 0.996 0.963 0.876 0.769 0.826 0.748 0.814 0.722 0.728 0.832 + beta 111 112 113 114 115 121 116 119 118 120 + overlap 0.995 0.952 0.838 0.879 0.889 0.643 0.830 0.707 0.698 0.878 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 126 123 124 122 125 127 128 129 130 - overlap 0.632 0.598 0.735 0.907 0.939 0.682 0.965 0.968 0.979 0.999 + beta 117 125 122 124 123 126 127 128 129 130 + overlap 0.778 0.745 0.840 0.961 0.974 0.762 0.996 0.994 0.977 0.993 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.985 0.931 0.840 0.901 0.983 1.000 1.000 1.000 1.000 + overlap 0.991 0.989 0.937 0.903 0.958 0.987 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 + overlap 1.000 0.996 1.000 0.997 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.59216640 y = -1.87674198 z = -0.59531752 + x = -0.56762282 y = -1.99043397 z = -0.56341699 moments of inertia (a.u.) ------------------ - 598.543249320643 -72.953045405679 211.409247031593 - -72.953045405679 727.339011054412 -71.730576391690 - 211.409247031593 -71.730576391690 592.062591837052 + 631.661087826770 -59.717881570492 217.320099343964 + -59.717881570492 748.887837198813 -58.624780729361 + 217.320099343964 -58.624780729361 619.115904803182 Multipole analysis of the density --------------------------------- @@ -210731,20 +326653,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.311508 4.909098 1.697967 -6.295557 - 1 0 1 0 -2.010381 10.218219 6.930455 -19.159054 - 1 0 0 1 0.205212 4.804504 1.724642 -6.323933 + 1 1 0 0 0.367975 4.779120 1.622191 -6.033337 + 1 0 1 0 -2.493117 10.435165 7.445443 -20.373726 + 1 0 0 1 0.383893 4.729175 1.637830 -5.983112 - 2 2 0 0 3.738821 -95.137704 -68.314397 167.190922 - 2 1 1 0 0.291590 -36.051798 -25.424080 61.767468 - 2 1 0 1 -18.013958 34.984020 34.294034 -87.292012 - 2 0 2 0 -11.540057 -130.149272 -113.215209 231.824424 - 2 0 1 1 0.555749 -35.593304 -25.392718 61.541771 - 2 0 0 2 4.703049 -95.972807 -69.721879 170.397735 + 2 2 0 0 3.830510 -96.865276 -69.285020 169.980805 + 2 1 1 0 -0.371358 -33.239370 -23.739413 56.607426 + 2 1 0 1 -17.693879 37.365942 35.396545 -90.456366 + 2 0 2 0 -10.019427 -141.315575 -126.286518 257.582667 + 2 0 1 1 -0.518375 -33.124573 -23.873785 56.479983 + 2 0 0 2 5.029220 -99.131875 -71.285433 175.446528 Line search: - step= 1.00 grad=-8.5D-05 hess= 2.3D-05 energy= -29.708892 mode=downhill - new step= 1.81 predicted energy= -29.708908 + step= 0.50 grad=-3.2D-04 hess= 1.8D-04 energy= -29.708844 mode=downhill + new step= 0.88 predicted energy= -29.708870 -------- Step 48 @@ -210758,14 +326680,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12067351 -1.84583238 -1.09698306 - 2 h 1.0000 -1.12696316 -1.30125374 1.11513947 - 3 h 1.0000 0.58521032 4.31281319 0.59845628 - 4 h 1.0000 1.09472910 -1.27203395 -1.15369080 - 5 li 3.0000 1.59416572 -1.40545023 -3.14724045 - 6 li 3.0000 0.93331262 -0.85717582 0.91670731 - 7 li 3.0000 -3.09898176 -1.41737530 1.61752001 - 8 h 1.0000 1.16394719 4.49650034 1.17905070 + 1 li 3.0000 -1.14688053 -1.56631378 -1.14209348 + 2 h 1.0000 -1.11718995 -1.42461733 1.09601698 + 3 h 1.0000 0.51445902 4.57098556 0.53411384 + 4 h 1.0000 1.11333979 -1.41310484 -1.14216945 + 5 li 3.0000 1.64588015 -1.42201710 -3.12043393 + 6 li 3.0000 0.98198164 -1.26447303 0.97979982 + 7 li 3.0000 -3.07080150 -1.43698452 1.70130735 + 8 h 1.0000 1.10395789 4.66671714 1.12241834 Atomic Mass ----------- @@ -210774,13 +326696,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5468742474 + Effective nuclear repulsion energy (a.u.) 15.4591831793 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.3487373756 -19.5425547320 -6.4081229873 + -5.9618851982 -20.1622136468 -5.9221763865 NWChem DFT Module @@ -210814,9 +326736,3472 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 225.3 + Time prior to 1st pass: 225.3 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7088553527 -4.52D+01 1.57D-04 1.77D-05 225.6 + 7.56D-05 1.74D-05 + d= 0,ls=0.0,diis 2 -29.7088704555 -1.51D-05 8.22D-05 4.04D-06 225.8 + 4.27D-05 3.46D-06 + d= 0,ls=0.0,diis 3 -29.7088695652 8.90D-07 1.55D-04 2.65D-06 226.0 + 1.52D-05 1.44D-06 + d= 0,ls=0.0,diis 4 -29.7088529391 1.66D-05 1.10D-04 7.65D-06 226.2 + 8.66D-06 2.38D-06 + d= 0,ls=0.0,diis 5 -29.7088760989 -2.32D-05 1.13D-05 7.83D-08 226.4 + 2.86D-06 3.67D-08 + d= 0,ls=0.0,diis 6 -29.7088762773 -1.78D-07 5.31D-06 1.13D-08 226.6 + 1.23D-06 6.29D-09 + + + Total DFT energy = -29.708876277297 + One electron energy = -69.733730737694 + Coulomb energy = 30.394478297682 + Exchange-Corr. energy = -5.828807016627 + Nuclear repulsion energy = 15.459183179342 + + Numeric. integr. density = 15.000000210587 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.781868D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587467 7 Li s 119 0.434942 7 Li s + 123 0.088561 7 Li s 131 -0.061411 7 Li s + 33 0.049910 2 H s 141 -0.043405 7 Li dxx + 146 -0.038900 7 Li dzz 144 -0.036619 7 Li dyy + 98 -0.027180 6 Li s + + Vector 2 Occ=1.000000D+00 E=-1.781035D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587464 5 Li s 61 0.434988 5 Li s + 65 0.088159 5 Li s 73 -0.060181 5 Li s + 53 0.048546 4 H s 88 -0.043633 5 Li dzz + 83 -0.038726 5 Li dxx 86 -0.036421 5 Li dyy + 98 -0.027030 6 Li s + + Vector 3 Occ=1.000000D+00 E=-1.773145D+00 + MO Center= 9.8D-01, -1.3D+00, 9.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587483 6 Li s 90 0.434327 6 Li s + 94 0.075678 6 Li s 33 0.045194 2 H s + 112 -0.044556 6 Li dxx 117 -0.044514 6 Li dzz + 53 0.043733 4 H s 115 -0.037038 6 Li dyy + 102 -0.033209 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752476D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588291 1 Li s 2 0.429588 1 Li s + 6 0.119535 1 Li s 29 -0.054230 1 Li dzz + 24 -0.053950 1 Li dxx 27 -0.045795 1 Li dyy + 14 -0.036154 1 Li s 98 -0.026400 6 Li s + + Vector 5 Occ=1.000000D+00 E=-3.367338D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247062 3 H s 148 0.247465 8 H s + 42 0.192152 3 H s 40 0.182217 3 H s + 149 0.183012 8 H s 147 0.181922 8 H s + 102 0.137568 6 Li s 73 -0.062595 5 Li s + 131 -0.061362 7 Li s 98 0.053309 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.917895D-01 + MO Center= -1.5D-01, -1.4D+00, 2.7D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.322010 2 H s 52 0.295684 4 H s + 94 0.235726 6 Li s 6 0.189073 1 Li s + 31 0.173425 2 H s 51 0.159080 4 H s + 102 -0.125458 6 Li s 30 0.118677 2 H s + 50 0.109236 4 H s 123 0.101262 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.651774D-01 + MO Center= 4.2D-03, -1.4D+00, -1.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.333030 4 H s 32 0.310622 2 H s + 51 -0.192032 4 H s 31 0.180344 2 H s + 65 -0.150522 5 Li s 73 0.143732 5 Li s + 131 -0.143722 7 Li s 123 0.142279 7 Li s + 50 -0.126240 4 H s 30 0.118051 2 H s + + Vector 8 Occ=1.000000D+00 E=-1.603566D-01 + MO Center= -1.6D+00, -1.5D+00, -1.6D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.269757 6 Li s 10 0.257215 1 Li s + 123 0.234874 7 Li s 65 0.231046 5 Li s + 127 0.227857 7 Li s 6 0.223870 1 Li s + 69 0.219702 5 Li s 98 -0.167749 6 Li s + 7 -0.154195 1 Li px 9 -0.152370 1 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.469486D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.337139 7 Li s 123 -0.329185 7 Li s + 73 0.320422 5 Li s 65 0.311459 5 Li s + 127 -0.241076 7 Li s 69 0.217725 5 Li s + 124 0.187013 7 Li px 68 -0.178570 5 Li pz + 33 0.165145 2 H s 53 -0.152746 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.330011D-01 + MO Center= 2.9D-01, -1.3D+00, 2.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173796 1 Li s 102 -0.593185 6 Li s + 98 -0.520890 6 Li s 10 0.397976 1 Li s + 73 -0.388013 5 Li s 69 -0.375378 5 Li s + 131 -0.373686 7 Li s 127 -0.369355 7 Li s + 6 0.263006 1 Li s 94 -0.219473 6 Li s + + Vector 11 Occ=0.000000D+00 E=-1.204657D-01 + MO Center= -3.7D-01, -1.9D+00, -2.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.478617 6 Li s 14 0.266325 1 Li s + 100 -0.265084 6 Li py 33 -0.251803 2 H s + 53 -0.251271 4 H s 73 -0.232014 5 Li s + 102 0.226598 6 Li s 131 -0.206747 7 Li s + 125 -0.165891 7 Li py 129 -0.164303 7 Li py + + Vector 12 Occ=0.000000D+00 E=-1.181964D-01 + MO Center= 5.4D-01, -1.0D+00, 4.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.482502 6 Li s 73 -0.579169 5 Li s + 131 -0.475034 7 Li s 98 0.464517 6 Li s + 33 -0.277672 2 H s 14 -0.266561 1 Li s + 94 0.257105 6 Li s 10 0.234188 1 Li s + 101 0.221424 6 Li pz 53 -0.215533 4 H s + + Vector 13 Occ=0.000000D+00 E=-1.139051D-01 + MO Center= 2.8D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.586897 7 Li s 73 1.527789 5 Li s + 15 -0.657550 1 Li px 17 0.656241 1 Li pz + 53 -0.411579 4 H s 33 0.365940 2 H s + 99 0.337745 6 Li px 130 -0.338664 7 Li pz + 70 0.333756 5 Li px 101 -0.316405 6 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.850968D-02 + MO Center= -7.5D-01, -1.5D+00, -8.1D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.417614 5 Li py 129 -0.416916 7 Li py + 73 0.392226 5 Li s 131 -0.390379 7 Li s + 67 0.213816 5 Li py 125 -0.213863 7 Li py + 133 -0.210315 7 Li py 75 0.204162 5 Li py + 17 0.177787 1 Li pz 15 -0.176277 1 Li px + + Vector 15 Occ=0.000000D+00 E=-8.656586D-02 + MO Center= 7.8D-01, -1.0D+00, 7.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.091069 1 Li s 102 -1.937028 6 Li s + 100 -0.911650 6 Li py 98 0.712778 6 Li s + 104 -0.684412 6 Li py 53 -0.600655 4 H s + 33 -0.592891 2 H s 43 0.538198 3 H s + 150 -0.501787 8 H s 12 0.424803 1 Li py + + Vector 16 Occ=0.000000D+00 E=-8.394873D-02 + MO Center= 3.5D-01, -9.7D-01, 3.7D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.886614 1 Li s 73 -1.278813 5 Li s + 131 -1.271738 7 Li s 33 0.622587 2 H s + 53 0.565833 4 H s 128 -0.485339 7 Li px + 72 -0.465230 5 Li pz 132 -0.431996 7 Li px + 76 -0.423434 5 Li pz 70 -0.345916 5 Li px + + Vector 17 Occ=0.000000D+00 E=-7.840800D-02 + MO Center= 8.2D-01, -1.2D+00, 7.5D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.108258 5 Li s 131 -1.938727 7 Li s + 53 1.785100 4 H s 33 -1.771567 2 H s + 15 -0.992682 1 Li px 17 0.965656 1 Li pz + 101 0.742146 6 Li pz 99 -0.709285 6 Li px + 105 0.632005 6 Li pz 103 -0.605803 6 Li px + + Vector 18 Occ=0.000000D+00 E=-7.638055D-02 + MO Center= -1.4D+00, -8.1D-01, -1.4D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.456751 1 Li s 102 -3.860078 6 Li s + 15 1.348909 1 Li px 17 1.255965 1 Li pz + 73 -1.183395 5 Li s 10 -1.089691 1 Li s + 131 -0.938431 7 Li s 127 -0.733245 7 Li s + 69 -0.714230 5 Li s 76 -0.428236 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-7.177084D-02 + MO Center= -4.4D-02, -8.3D-01, 5.5D-03, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.689953 6 Li s 73 -1.614990 5 Li s + 131 -1.549121 7 Li s 14 -1.329221 1 Li s + 98 -1.073499 6 Li s 103 -0.637170 6 Li px + 105 -0.622218 6 Li pz 133 0.493315 7 Li py + 75 0.480967 5 Li py 33 0.466264 2 H s + + Vector 20 Occ=0.000000D+00 E=-6.974083D-02 + MO Center= -6.9D-01, -1.8D+00, -6.4D-01, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.494897 1 Li s 73 -3.071946 5 Li s + 131 -2.913522 7 Li s 102 2.880001 6 Li s + 10 -0.977055 1 Li s 33 -0.933712 2 H s + 53 -0.912469 4 H s 15 0.800926 1 Li px + 17 0.713943 1 Li pz 76 -0.573117 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.807964D-02 + MO Center= -5.4D-02, -1.3D+00, 1.5D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.121956 1 Li s 131 -2.277612 7 Li s + 102 -2.094116 6 Li s 10 -1.587740 1 Li s + 98 1.471360 6 Li s 127 0.981433 7 Li s + 17 0.844258 1 Li pz 33 -0.827546 2 H s + 53 -0.682072 4 H s 69 0.673135 5 Li s + + Vector 22 Occ=0.000000D+00 E=-6.691222D-02 + MO Center= -1.4D+00, -1.1D+00, -2.7D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.315955 5 Li s 131 -7.174402 7 Li s + 15 -2.224784 1 Li px 17 2.149073 1 Li pz + 74 -1.099538 5 Li px 69 -1.088856 5 Li s + 134 1.070555 7 Li pz 127 0.843705 7 Li s + 132 -0.671960 7 Li px 105 0.662350 6 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.436082D-02 + MO Center= -1.5D+00, -4.0D-01, -1.5D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.207634 1 Li s 102 -2.924739 6 Li s + 16 2.335309 1 Li py 98 -1.932379 6 Li s + 33 0.941829 2 H s 53 0.906811 4 H s + 75 -0.858730 5 Li py 133 -0.842338 7 Li py + 43 0.764002 3 H s 150 -0.640030 8 H s + + Vector 24 Occ=0.000000D+00 E=-6.189159D-02 + MO Center= -8.0D-01, -1.4D+00, -4.0D-01, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.479987 5 Li s 131 -5.456211 7 Li s + 15 -1.646951 1 Li px 17 1.522635 1 Li pz + 105 1.509493 6 Li pz 103 -1.493599 6 Li px + 76 1.269953 5 Li pz 132 -1.272623 7 Li px + 13 -0.989634 1 Li pz 11 0.953853 1 Li px + + Vector 25 Occ=0.000000D+00 E=-6.018042D-02 + MO Center= -2.1D+00, -1.8D+00, -2.5D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.420337 1 Li s 102 -3.071518 6 Li s + 17 1.720818 1 Li pz 10 1.637534 1 Li s + 15 1.523582 1 Li px 131 -1.143044 7 Li s + 98 0.962671 6 Li s 69 -0.837249 5 Li s + 132 -0.771801 7 Li px 127 -0.744896 7 Li s + + Vector 26 Occ=0.000000D+00 E=-5.563298D-02 + MO Center= -7.0D-01, -1.7D+00, -7.2D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.851497 5 Li s 131 -1.631524 7 Li s + 75 1.132307 5 Li py 133 -1.103032 7 Li py + 102 -1.089871 6 Li s 14 0.877127 1 Li s + 17 0.740767 1 Li pz 74 -0.494295 5 Li px + 134 0.489554 7 Li pz 15 -0.443333 1 Li px + + Vector 27 Occ=0.000000D+00 E=-5.467233D-02 + MO Center= 1.6D+00, 7.0D-01, 1.7D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.756502 6 Li s 14 -14.611939 1 Li s + 105 -3.497320 6 Li pz 103 -3.395570 6 Li px + 98 3.178152 6 Li s 17 -2.508869 1 Li pz + 10 -2.429199 1 Li s 15 -2.407999 1 Li px + 73 -2.409682 5 Li s 150 2.117980 8 H s + + Vector 28 Occ=0.000000D+00 E=-5.158483D-02 + MO Center= 2.3D-01, -1.5D+00, 1.8D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.480177 7 Li s 73 12.888786 5 Li s + 132 -3.714856 7 Li px 103 -3.682111 6 Li px + 76 3.614328 5 Li pz 105 3.541614 6 Li pz + 127 -2.335491 7 Li s 69 2.315573 5 Li s + 134 1.793022 7 Li pz 11 -1.686732 1 Li px + + Vector 29 Occ=0.000000D+00 E=-4.574621D-02 + MO Center= -1.4D-02, -1.8D+00, -4.1D-03, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.939627 1 Li s 102 -22.728364 6 Li s + 98 -4.251224 6 Li s 17 3.987615 1 Li pz + 15 3.651432 1 Li px 103 3.543740 6 Li px + 105 3.439260 6 Li pz 131 -2.762003 7 Li s + 10 2.603759 1 Li s 104 2.565065 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.309975D-02 + MO Center= -1.4D+00, -1.7D+00, -1.3D+00, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.704236 1 Li s 131 -13.851493 7 Li s + 73 -11.220284 5 Li s 134 3.625749 7 Li pz + 74 3.253249 5 Li px 10 1.703055 1 Li s + 98 1.382222 6 Li s 132 -1.383888 7 Li px + 76 -1.147660 5 Li pz 128 -1.026658 7 Li px + + Vector 31 Occ=0.000000D+00 E=-4.080779D-02 + MO Center= 4.2D-01, -1.2D+00, 4.8D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.873847 1 Li s 131 -11.247124 7 Li s + 73 -10.114500 5 Li s 102 -5.622836 6 Li s + 17 4.501535 1 Li pz 15 4.096538 1 Li px + 132 -3.424854 7 Li px 76 -3.257271 5 Li pz + 10 2.532296 1 Li s 105 1.750058 6 Li pz + + Vector 32 Occ=0.000000D+00 E=-3.619658D-02 + MO Center= -7.7D-01, -1.6D+00, -8.4D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.374499 1 Li s 102 -7.411922 6 Li s + 16 -3.576309 1 Li py 131 -3.069324 7 Li s + 75 2.586050 5 Li py 133 2.597514 7 Li py + 17 2.157110 1 Li pz 103 1.162683 6 Li px + 105 1.166110 6 Li pz 98 -1.088551 6 Li s + + Vector 33 Occ=0.000000D+00 E=-3.497104D-02 + MO Center= -2.2D+00, -1.9D+00, -2.0D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 76.756586 5 Li s 131 -75.498693 7 Li s + 15 -34.477861 1 Li px 17 34.337736 1 Li pz + 74 -12.488548 5 Li px 134 12.309078 7 Li pz + 76 8.960846 5 Li pz 132 -8.669171 7 Li px + 103 -4.066113 6 Li px 14 -3.871769 1 Li s + + Vector 34 Occ=0.000000D+00 E=-3.471432D-02 + MO Center= -1.6D+00, 9.6D-02, -1.7D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.323191 1 Li s 102 -31.951597 6 Li s + 17 7.806487 1 Li pz 131 -5.790388 7 Li s + 73 5.286774 5 Li s 105 4.657870 6 Li pz + 103 4.442607 6 Li px 98 -3.604837 6 Li s + 43 -2.623557 3 H s 15 2.551946 1 Li px + + Vector 35 Occ=0.000000D+00 E=-3.405000D-02 + MO Center= 1.3D+00, -1.4D+00, 1.4D+00, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.705395 5 Li s 33 2.566765 2 H s + 53 -2.318635 4 H s 14 -1.778784 1 Li s + 13 -1.664560 1 Li pz 11 1.613089 1 Li px + 17 1.615474 1 Li pz 105 1.619484 6 Li pz + 15 -1.526496 1 Li px 103 -1.483643 6 Li px + + Vector 36 Occ=0.000000D+00 E=-3.179288D-02 + MO Center= -8.5D-01, -1.5D+00, -7.5D-01, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 38.915416 1 Li s 131 -31.570710 7 Li s + 73 -26.313510 5 Li s 102 19.568875 6 Li s + 134 7.103895 7 Li pz 132 -6.194426 7 Li px + 76 -6.064407 5 Li pz 74 5.818892 5 Li px + 105 -3.359192 6 Li pz 103 -3.134796 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.929924D-02 + MO Center= -1.6D-01, -1.3D+00, -3.7D-01, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 56.727999 5 Li s 131 -54.165400 7 Li s + 17 32.033127 1 Li pz 15 -30.786787 1 Li px + 74 -13.095967 5 Li px 134 12.783467 7 Li pz + 103 4.769114 6 Li px 105 -3.620459 6 Li pz + 76 3.408547 5 Li pz 102 -3.026259 6 Li s + + Vector 38 Occ=0.000000D+00 E=-2.809915D-02 + MO Center= 2.2D+00, -7.6D-01, 2.1D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -29.360459 6 Li s 14 28.610049 1 Li s + 15 6.665858 1 Li px 105 6.331153 6 Li pz + 98 5.902185 6 Li s 103 5.699003 6 Li px + 131 5.693992 7 Li s 33 -5.267358 2 H s + 73 -5.259147 5 Li s 53 -5.198291 4 H s + + Vector 39 Occ=0.000000D+00 E=-2.534914D-02 + MO Center= -9.5D-02, -9.1D-01, -6.9D-02, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.913745 1 Li s 73 -11.446749 5 Li s + 131 -8.778949 7 Li s 10 -6.913398 1 Li s + 15 3.032743 1 Li px 98 2.857746 6 Li s + 76 -2.602163 5 Li pz 74 2.487312 5 Li px + 132 -2.450699 7 Li px 13 -2.342892 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.584926D-02 + MO Center= -4.6D-01, -1.3D+00, -7.4D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.836460 5 Li s 127 -6.708612 7 Li s + 11 -4.460918 1 Li px 13 4.442476 1 Li pz + 73 -4.304949 5 Li s 131 3.551108 7 Li s + 70 -2.952589 5 Li px 130 2.946614 7 Li pz + 72 2.507605 5 Li pz 128 -2.421791 7 Li px + + Vector 41 Occ=0.000000D+00 E=-1.031842D-02 + MO Center= 3.7D-01, 1.8D-01, 4.1D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.418325 6 Li s 73 -11.043662 5 Li s + 131 -11.084225 7 Li s 14 9.891681 1 Li s + 98 3.660388 6 Li s 10 -3.613833 1 Li s + 103 -2.626651 6 Li px 132 -2.609269 7 Li px + 76 -2.586626 5 Li pz 105 -2.518094 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 3.580886D-03 + MO Center= 1.3D-01, -8.2D-01, 2.3D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.312678 6 Li s 14 -7.923651 1 Li s + 103 -1.819697 6 Li px 105 -1.745972 6 Li pz + 15 -1.260931 1 Li px 17 -1.252224 1 Li pz + 150 -1.096520 8 H s 100 -1.041847 6 Li py + 131 -0.988056 7 Li s 104 0.906556 6 Li py + + Vector 43 Occ=0.000000D+00 E= 7.172436D-03 + MO Center= 4.1D-01, -1.4D-02, 4.4D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.721947 6 Li s 14 -9.165134 1 Li s + 73 -4.039882 5 Li s 131 -3.933951 7 Li s + 103 -3.315622 6 Li px 98 3.223499 6 Li s + 127 -3.163984 7 Li s 105 -3.106912 6 Li pz + 69 -3.079569 5 Li s 99 -2.129693 6 Li px + + Vector 44 Occ=0.000000D+00 E= 9.156799D-03 + MO Center= -1.7D-01, -1.1D+00, -1.8D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.308208 6 Li s 14 -10.220376 1 Li s + 98 -7.146380 6 Li s 131 -5.388188 7 Li s + 73 -4.355407 5 Li s 105 -3.777282 6 Li pz + 33 3.654958 2 H s 103 -3.646244 6 Li px + 53 3.456015 4 H s 132 -2.052111 7 Li px + + Vector 45 Occ=0.000000D+00 E= 1.448872D-02 + MO Center= -8.7D-01, -1.6D+00, -8.8D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 21.123825 7 Li s 73 -17.863076 5 Li s + 17 -14.690735 1 Li pz 15 12.806912 1 Li px + 14 -5.888912 1 Li s 134 -5.048864 7 Li pz + 74 4.613501 5 Li px 103 -3.846851 6 Li px + 13 2.924127 1 Li pz 105 2.827448 6 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.569998D-02 + MO Center= 9.8D-02, -1.3D+00, 1.2D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 35.194838 1 Li s 73 -14.886642 5 Li s + 102 -11.087945 6 Li s 131 -9.184360 7 Li s + 15 6.618164 1 Li px 10 -4.862100 1 Li s + 98 3.212241 6 Li s 76 -3.031685 5 Li pz + 105 3.045134 6 Li pz 132 -2.978961 7 Li px + + Vector 47 Occ=0.000000D+00 E= 1.672949D-02 + MO Center= -6.7D-01, -1.6D+00, -7.9D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.702287 5 Li s 131 -1.539592 7 Li s + 71 1.504745 5 Li py 129 -1.488082 7 Li py + 67 -0.993398 5 Li py 125 0.971015 7 Li py + 133 0.942278 7 Li py 75 -0.934263 5 Li py + 15 -0.781604 1 Li px 17 0.738571 1 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.573409D-02 + MO Center= -3.5D-01, -5.4D-01, -3.9D-01, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.621778 6 Li s 14 -16.689295 1 Li s + 98 -7.289389 6 Li s 73 -7.198679 5 Li s + 131 -7.226987 7 Li s 10 6.501481 1 Li s + 103 -4.831914 6 Li px 105 -4.693210 6 Li pz + 17 -3.531869 1 Li pz 15 -3.497940 1 Li px + + Vector 49 Occ=0.000000D+00 E= 2.646488D-02 + MO Center= -9.4D-02, -2.2D+00, -9.6D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.727181 6 Li s 14 -7.821236 1 Li s + 73 -4.180415 5 Li s 131 -3.864830 7 Li s + 103 -2.446276 6 Li px 10 2.362164 1 Li s + 98 -2.339349 6 Li s 105 -2.313214 6 Li pz + 17 -1.857384 1 Li pz 15 -1.638222 1 Li px + + Vector 50 Occ=0.000000D+00 E= 2.831563D-02 + MO Center= -6.8D-01, -1.4D+00, -4.3D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.825152 7 Li s 73 13.116009 5 Li s + 15 -7.549264 1 Li px 17 7.235233 1 Li pz + 134 3.746285 7 Li pz 74 -3.588801 5 Li px + 11 2.410334 1 Li px 13 -2.291585 1 Li pz + 69 -2.268948 5 Li s 127 2.278926 7 Li s + + Vector 51 Occ=0.000000D+00 E= 3.751711D-02 + MO Center= -5.6D-01, -1.5D+00, -5.9D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 34.688910 5 Li s 131 -34.557621 7 Li s + 17 14.249554 1 Li pz 15 -14.036097 1 Li px + 69 -9.251638 5 Li s 127 9.232650 7 Li s + 134 5.613337 7 Li pz 74 -5.539792 5 Li px + 76 4.762036 5 Li pz 132 -4.644703 7 Li px + + Vector 52 Occ=0.000000D+00 E= 4.265262D-02 + MO Center= -1.6D+00, -1.9D+00, -1.7D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.075951 1 Li s 73 -17.773177 5 Li s + 131 -16.914182 7 Li s 10 -5.778439 1 Li s + 102 4.803604 6 Li s 74 4.035188 5 Li px + 134 3.921970 7 Li pz 98 -3.685333 6 Li s + 69 3.585452 5 Li s 127 3.551570 7 Li s + + Vector 53 Occ=0.000000D+00 E= 4.456804D-02 + MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.030920 5 Li s 102 2.992770 6 Li s + 14 2.949581 1 Li s 131 -2.957982 7 Li s + 12 -2.674729 1 Li py 16 2.189447 1 Li py + 8 1.462236 1 Li py 98 -1.078238 6 Li s + 10 -1.009542 1 Li s 75 -0.944069 5 Li py + + Vector 54 Occ=0.000000D+00 E= 5.287056D-02 + MO Center= -2.5D-01, -2.0D+00, -2.1D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 14.425806 5 Li s 131 -14.395054 7 Li s + 33 9.264262 2 H s 53 -8.464694 4 H s + 17 7.485546 1 Li pz 15 -7.303078 1 Li px + 127 -2.419052 7 Li s 69 2.349700 5 Li s + 74 -2.310185 5 Li px 134 2.317802 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.696317D-02 + MO Center= -2.6D-01, -1.0D+00, -2.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.095489 5 Li s 131 -8.859514 7 Li s + 17 5.069600 1 Li pz 15 -4.944663 1 Li px + 33 4.473466 2 H s 53 -4.149463 4 H s + 13 -1.649572 1 Li pz 11 1.640703 1 Li px + 74 -1.448031 5 Li px 134 1.394289 7 Li pz + + Vector 56 Occ=0.000000D+00 E= 6.376108D-02 + MO Center= 1.9D-01, -1.4D+00, 2.7D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.064782 4 H s 33 9.612677 2 H s + 98 -9.133722 6 Li s 14 -8.978427 1 Li s + 10 6.506692 1 Li s 127 -5.240252 7 Li s + 69 -4.849380 5 Li s 131 4.341718 7 Li s + 73 3.165711 5 Li s 101 2.619739 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 7.171989D-02 + MO Center= -8.2D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.840051 5 Li s 131 -8.444422 7 Li s + 69 -6.909245 5 Li s 127 6.278495 7 Li s + 13 -4.865568 1 Li pz 11 4.752116 1 Li px + 17 3.770949 1 Li pz 15 -3.735925 1 Li px + 70 2.686725 5 Li px 130 -2.560598 7 Li pz + + Vector 58 Occ=0.000000D+00 E= 7.724204D-02 + MO Center= -7.7D-01, -1.5D+00, -8.0D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.452067 2 H s 53 8.139228 4 H s + 102 7.187977 6 Li s 10 -5.765496 1 Li s + 127 -2.921340 7 Li s 131 -2.705310 7 Li s + 73 -2.688085 5 Li s 11 -2.575302 1 Li px + 13 -1.966744 1 Li pz 98 -1.955835 6 Li s + + Vector 59 Occ=0.000000D+00 E= 8.183029D-02 + MO Center= 4.4D-01, 2.6D+00, 4.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.091320 6 Li s 14 -5.449554 1 Li s + 150 -3.442592 8 H s 43 3.133273 3 H s + 149 2.221693 8 H s 42 -2.139369 3 H s + 131 -1.830907 7 Li s 98 1.652498 6 Li s + 73 -1.631382 5 Li s 103 -1.438937 6 Li px + + Vector 60 Occ=0.000000D+00 E= 9.077151D-02 + MO Center= -2.5D-01, -1.5D+00, -2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.412512 2 H s 53 -10.260544 4 H s + 69 8.915851 5 Li s 127 -8.730190 7 Li s + 13 4.433086 1 Li pz 11 -4.211327 1 Li px + 95 2.239690 6 Li px 97 -2.229628 6 Li pz + 130 2.210307 7 Li pz 70 -2.145803 5 Li px + + Vector 61 Occ=0.000000D+00 E= 9.762395D-02 + MO Center= -6.4D-01, -1.4D+00, -5.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.298487 5 Li s 127 -1.294655 7 Li s + 33 1.287611 2 H s 53 -1.229075 4 H s + 145 -0.848606 7 Li dyz 84 0.818491 5 Li dxy + 13 0.752860 1 Li pz 11 -0.728797 1 Li px + 28 0.538998 1 Li dyz 25 -0.518800 1 Li dxy + + Vector 62 Occ=0.000000D+00 E= 9.947246D-02 + MO Center= 1.8D-01, 4.9D-01, 1.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.481673 6 Li s 14 -5.370294 1 Li s + 150 -2.735072 8 H s 43 2.711186 3 H s + 10 -1.930311 1 Li s 149 1.489246 8 H s + 42 -1.479251 3 H s 98 1.400301 6 Li s + 103 -0.880546 6 Li px 17 -0.863900 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.240398D-01 + MO Center= 1.3D-01, -1.4D+00, -1.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.384004 4 H s 33 5.282731 2 H s + 10 -2.736074 1 Li s 94 -2.336758 6 Li s + 98 -1.845646 6 Li s 97 1.827995 6 Li pz + 68 -1.663945 5 Li pz 95 1.575447 6 Li px + 124 -1.400690 7 Li px 65 -1.284238 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.308815D-01 + MO Center= -4.0D-01, -1.5D+00, -2.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.215850 2 H s 53 -5.345619 4 H s + 95 1.536133 6 Li px 13 -1.435759 1 Li pz + 123 -1.355437 7 Li s 124 -1.319666 7 Li px + 97 -1.121557 6 Li pz 11 1.055280 1 Li px + 32 1.011761 2 H s 65 1.016562 5 Li s + + Vector 65 Occ=0.000000D+00 E= 1.405963D-01 + MO Center= -7.0D-01, -1.5D+00, -6.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.358163 4 H s 14 2.968129 1 Li s + 33 2.762959 2 H s 10 -1.984413 1 Li s + 102 -1.732650 6 Li s 98 -1.017037 6 Li s + 13 -0.780478 1 Li pz 94 -0.783663 6 Li s + 11 -0.722364 1 Li px 69 -0.712497 5 Li s + + Vector 66 Occ=0.000000D+00 E= 1.504087D-01 + MO Center= -5.9D-01, -1.4D+00, -7.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.299390 6 Li s 84 -1.106435 5 Li dxy + 145 -1.074494 7 Li dyz 73 -0.918423 5 Li s + 131 -0.916959 7 Li s 33 -0.530381 2 H s + 53 -0.503687 4 H s 25 0.475740 1 Li dxy + 98 0.460353 6 Li s 28 0.451899 1 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.749654D-01 + MO Center= -2.7D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.511303 6 Li s 87 -1.072365 5 Li dyz + 142 -0.969652 7 Li dxy 131 -0.932183 7 Li s + 73 -0.918401 5 Li s 145 0.737760 7 Li dyz + 84 0.674447 5 Li dxy 116 -0.620010 6 Li dyz + 113 -0.523172 6 Li dxy 14 -0.510394 1 Li s + + Vector 68 Occ=0.000000D+00 E= 1.865002D-01 + MO Center= 1.7D-01, -1.3D+00, 3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.113047 6 Li dxy 116 -1.068352 6 Li dyz + 142 0.920031 7 Li dxy 87 -0.786555 5 Li dyz + 84 -0.421655 5 Li dxy 145 0.348988 7 Li dyz + 25 -0.280178 1 Li dxy 28 0.242969 1 Li dyz + 33 0.202988 2 H s 53 -0.192925 4 H s + + Vector 69 Occ=0.000000D+00 E= 1.983302D-01 + MO Center= -2.6D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.016711 6 Li s 14 1.991848 1 Li s + 127 -1.919933 7 Li s 69 -1.789652 5 Li s + 143 1.126236 7 Li dxz 85 1.088389 5 Li dxz + 99 -1.048060 6 Li px 101 -1.020363 6 Li pz + 94 -0.959878 6 Li s 130 0.876025 7 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.111052D-01 + MO Center= -8.8D-02, -1.4D+00, 1.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 13.029334 2 H s 53 11.704175 4 H s + 98 -10.909622 6 Li s 94 -4.123139 6 Li s + 102 4.046237 6 Li s 6 -2.998383 1 Li s + 123 -2.761514 7 Li s 32 2.712276 2 H s + 14 -2.591896 1 Li s 124 -2.547728 7 Li px + + Vector 71 Occ=0.000000D+00 E= 2.219333D-01 + MO Center= 2.7D-01, -1.3D+00, 1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.425440 1 Li s 131 -2.287283 7 Li s + 69 2.055769 5 Li s 127 1.930321 7 Li s + 73 -1.837731 5 Li s 98 -1.714161 6 Li s + 53 -1.656340 4 H s 33 -1.521544 2 H s + 102 -1.389258 6 Li s 115 1.299852 6 Li dyy + + Vector 72 Occ=0.000000D+00 E= 2.283178D-01 + MO Center= -6.8D-01, -1.5D+00, -8.5D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.809033 5 Li s 131 -7.543995 7 Li s + 15 -4.578003 1 Li px 17 4.563516 1 Li pz + 53 2.277933 4 H s 33 -1.611226 2 H s + 74 -1.500758 5 Li px 134 1.487694 7 Li pz + 101 0.874739 6 Li pz 127 -0.837441 7 Li s + + Vector 73 Occ=0.000000D+00 E= 2.385367D-01 + MO Center= -4.2D-01, -1.4D+00, -2.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.139735 4 H s 33 -4.438255 2 H s + 69 -2.710128 5 Li s 127 2.685246 7 Li s + 17 -2.141021 1 Li pz 15 2.042508 1 Li px + 73 -1.885557 5 Li s 52 1.815532 4 H s + 131 1.775102 7 Li s 32 -1.709718 2 H s + + Vector 74 Occ=0.000000D+00 E= 2.630622D-01 + MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.277584 6 Li s 25 -1.474831 1 Li dxy + 28 -1.477855 1 Li dyz 113 -1.402696 6 Li dxy + 116 -1.400168 6 Li dyz 14 -1.008178 1 Li s + 8 -0.717794 1 Li py 32 -0.711682 2 H s + 73 -0.655966 5 Li s 131 -0.613199 7 Li s + + Vector 75 Occ=0.000000D+00 E= 2.693307D-01 + MO Center= -8.4D-01, -1.7D+00, -8.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.281620 2 H s 53 -4.155469 4 H s + 32 2.823922 2 H s 52 -2.695438 4 H s + 97 -1.564926 6 Li pz 95 1.477179 6 Li px + 124 -1.326952 7 Li px 68 1.309340 5 Li pz + 9 -1.253309 1 Li pz 25 -1.196392 1 Li dxy + + Vector 76 Occ=0.000000D+00 E= 2.793867D-01 + MO Center= -8.1D-01, -1.4D+00, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.831958 2 H s 53 -6.314310 4 H s + 32 4.427595 2 H s 52 -3.967995 4 H s + 131 -2.869511 7 Li s 73 2.642661 5 Li s + 97 -2.348931 6 Li pz 95 2.271716 6 Li px + 9 -2.080273 1 Li pz 124 -2.088480 7 Li px + + Vector 77 Occ=0.000000D+00 E= 2.883399D-01 + MO Center= -1.8D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.284762 2 H s 32 4.763550 2 H s + 53 4.774080 4 H s 94 -4.524868 6 Li s + 10 -4.320995 1 Li s 52 4.337225 4 H s + 123 -2.841350 7 Li s 95 2.796891 6 Li px + 124 -2.721312 7 Li px 97 2.553662 6 Li pz + + Vector 78 Occ=0.000000D+00 E= 2.961446D-01 + MO Center= -6.9D-02, -1.2D+00, -1.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.335812 1 Li s 102 -11.738343 6 Li s + 10 -5.245077 1 Li s 6 -4.662750 1 Li s + 7 -4.248071 1 Li px 9 -4.040640 1 Li pz + 94 3.929331 6 Li s 95 -3.744173 6 Li px + 97 -3.636367 6 Li pz 114 3.083801 6 Li dxz + + Vector 79 Occ=0.000000D+00 E= 3.130600D-01 + MO Center= -4.2D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.317300 4 H s 33 9.818565 2 H s + 69 6.548655 5 Li s 127 -6.290117 7 Li s + 52 -5.569177 4 H s 32 5.181582 2 H s + 65 4.193154 5 Li s 123 -3.961580 7 Li s + 68 3.906495 5 Li pz 97 -3.744892 6 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.392634D-01 + MO Center= -4.0D-01, -4.0D-02, -5.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.373021 1 Li s 73 -5.310775 5 Li s + 131 -4.955329 7 Li s 53 -4.101125 4 H s + 33 -3.807572 2 H s 65 3.548073 5 Li s + 123 3.342159 7 Li s 69 3.286248 5 Li s + 127 3.029496 7 Li s 10 -2.870216 1 Li s + + Vector 81 Occ=0.000000D+00 E= 3.573351D-01 + MO Center= 2.7D-01, 9.8D-01, 2.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.225765 6 Li s 73 -4.156030 5 Li s + 131 -4.000850 7 Li s 10 -2.277312 1 Li s + 94 -1.644179 6 Li s 6 -1.393420 1 Li s + 26 1.330212 1 Li dxz 127 1.328922 7 Li s + 103 -1.316955 6 Li px 69 1.272180 5 Li s + + Vector 82 Occ=0.000000D+00 E= 3.612769D-01 + MO Center= -7.1D-01, -6.0D-01, -7.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.225648 6 Li s 33 4.326938 2 H s + 53 4.247749 4 H s 131 -3.082698 7 Li s + 14 -2.507191 1 Li s 73 -2.433414 5 Li s + 98 -2.253909 6 Li s 103 -1.471135 6 Li px + 105 -1.423759 6 Li pz 112 -1.074837 6 Li dxx + + Vector 83 Occ=0.000000D+00 E= 3.760049D-01 + MO Center= -2.0D-01, -1.1D+00, -1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.894671 1 Li s 131 -4.713166 7 Li s + 73 -4.383099 5 Li s 102 3.379049 6 Li s + 94 -3.212016 6 Li s 98 -2.205191 6 Li s + 115 1.631947 6 Li dyy 112 1.258380 6 Li dxx + 117 1.247603 6 Li dzz 126 -1.167236 7 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.824328D-01 + MO Center= -1.4D-01, -1.4D+00, -3.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.751715 5 Li s 131 -11.626759 7 Li s + 53 -5.285393 4 H s 33 5.118495 2 H s + 15 -4.984544 1 Li px 17 4.986647 1 Li pz + 123 2.555550 7 Li s 65 -2.479375 5 Li s + 32 2.120766 2 H s 52 -2.042576 4 H s + + Vector 85 Occ=0.000000D+00 E= 3.874087D-01 + MO Center= -2.0D-01, -1.3D+00, -5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.589422 1 Li s 102 -1.458614 6 Li s + 126 -1.028201 7 Li pz 66 -0.968073 5 Li px + 131 -0.920956 7 Li s 33 0.839177 2 H s + 17 0.827574 1 Li pz 53 0.772734 4 H s + 94 0.682341 6 Li s 96 0.672158 6 Li py + + Vector 86 Occ=0.000000D+00 E= 3.888596D-01 + MO Center= 8.2D-02, -7.2D-01, 1.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.997768 6 Li s 14 -2.571458 1 Li s + 73 -1.056117 5 Li s 94 -0.979568 6 Li s + 96 0.931296 6 Li py 17 -0.816068 1 Li pz + 105 -0.809795 6 Li pz 103 -0.759495 6 Li px + 92 -0.707124 6 Li py 98 -0.660612 6 Li s + + Vector 87 Occ=0.000000D+00 E= 3.925006D-01 + MO Center= 1.5D-02, -1.3D+00, 1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.123405 2 H s 53 -2.366024 4 H s + 131 -1.671159 7 Li s 73 1.390075 5 Li s + 13 -0.886873 1 Li pz 141 -0.878948 7 Li dxx + 11 0.844322 1 Li px 31 0.745664 2 H s + 99 0.736593 6 Li px 88 0.726656 5 Li dzz + + Vector 88 Occ=0.000000D+00 E= 4.075383D-01 + MO Center= -5.9D-02, -1.3D+00, 4.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.134470 2 H s 53 3.004129 4 H s + 26 2.513960 1 Li dxz 95 2.231455 6 Li px + 97 2.120938 6 Li pz 112 -1.897415 6 Li dxx + 7 1.861199 1 Li px 117 -1.869780 6 Li dzz + 9 1.810161 1 Li pz 114 -1.794340 6 Li dxz + + Vector 89 Occ=0.000000D+00 E= 4.101107D-01 + MO Center= -7.1D-01, -1.4D+00, -6.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.148058 7 Li py 67 1.133908 5 Li py + 121 0.895708 7 Li py 63 -0.886689 5 Li py + 129 0.687835 7 Li py 71 -0.676704 5 Li py + 28 0.486615 1 Li dyz 25 -0.465882 1 Li dxy + 33 0.415767 2 H s 95 0.354544 6 Li px + + Vector 90 Occ=0.000000D+00 E= 4.109084D-01 + MO Center= 1.4D-01, -1.4D+00, -5.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.805178 2 H s 53 2.613058 4 H s + 26 2.503939 1 Li dxz 95 2.097698 6 Li px + 97 1.970365 6 Li pz 7 1.815175 1 Li px + 112 -1.811781 6 Li dxx 9 1.768566 1 Li pz + 117 -1.768912 6 Li dzz 114 -1.748294 6 Li dxz + + Vector 91 Occ=0.000000D+00 E= 4.302003D-01 + MO Center= -2.3D-01, -1.4D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.797810 2 H s 53 -5.433554 4 H s + 97 -3.202458 6 Li pz 32 3.175230 2 H s + 95 3.021763 6 Li px 52 -2.991405 4 H s + 73 -2.853557 5 Li s 131 2.737299 7 Li s + 69 2.665374 5 Li s 127 -2.622941 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.496394D-01 + MO Center= -7.3D-01, -7.8D-01, -8.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.078945 4 H s 33 4.942558 2 H s + 26 -3.030636 1 Li dxz 98 -3.009472 6 Li s + 68 -2.436835 5 Li pz 102 2.366817 6 Li s + 124 -2.293544 7 Li px 88 -2.229371 5 Li dzz + 141 -2.101302 7 Li dxx 83 -2.023029 5 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.542639D-01 + MO Center= -8.6D-01, -1.7D+00, -9.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.193747 4 H s 33 5.100147 2 H s + 98 -3.529246 6 Li s 26 -2.728746 1 Li dxz + 68 -2.442167 5 Li pz 124 -2.318454 7 Li px + 88 -2.221556 5 Li dzz 141 -2.110832 7 Li dxx + 83 -1.953952 5 Li dxx 146 -1.877984 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.631606D-01 + MO Center= 6.1D-01, 3.9D+00, 6.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.333248 4 H s 9 -1.317983 1 Li pz + 32 1.255809 2 H s 7 1.247133 1 Li px + 13 0.885638 1 Li pz 131 -0.887704 7 Li s + 11 -0.864145 1 Li px 73 0.833890 5 Li s + 69 0.653443 5 Li s 127 -0.638852 7 Li s + + Vector 95 Occ=0.000000D+00 E= 4.729494D-01 + MO Center= -8.2D-01, -9.2D-01, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.721374 5 Li s 131 -6.641082 7 Li s + 52 4.948427 4 H s 32 -4.917902 2 H s + 33 -4.491239 2 H s 53 4.317704 4 H s + 69 -4.318660 5 Li s 127 4.281060 7 Li s + 9 4.022147 1 Li pz 7 -3.652332 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.930163D-01 + MO Center= -5.2D-01, -1.3D+00, -5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.832245 1 Li dxx 29 3.791167 1 Li dzz + 7 3.525404 1 Li px 9 3.284435 1 Li pz + 95 3.025220 6 Li px 97 2.723159 6 Li pz + 102 2.717614 6 Li s 52 -2.385370 4 H s + 112 -2.338479 6 Li dxx 114 -2.341909 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.971633D-01 + MO Center= 6.6D-01, 3.3D+00, 6.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.992566 6 Li s 33 -4.419949 2 H s + 53 -4.423248 4 H s 94 1.916241 6 Li s + 68 1.384281 5 Li pz 124 1.365936 7 Li px + 99 -1.317101 6 Li px 102 -1.319090 6 Li s + 101 -1.305946 6 Li pz 88 1.258522 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.322363D-01 + MO Center= 6.5D-01, 3.1D+00, 6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.994189 4 H s 33 3.947604 2 H s + 98 -3.404293 6 Li s 42 3.252367 3 H s + 102 -3.218679 6 Li s 149 -3.212423 8 H s + 14 2.968346 1 Li s 150 2.622864 8 H s + 32 2.602031 2 H s 43 -2.554205 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.336783D-01 + MO Center= -3.2D-01, -1.3D+00, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.556808 5 Li s 131 -2.488695 7 Li s + 9 -2.429934 1 Li pz 123 -2.438244 7 Li s + 65 2.333849 5 Li s 68 -2.307462 5 Li pz + 88 -2.294351 5 Li dzz 141 2.252377 7 Li dxx + 124 2.238252 7 Li px 7 2.211989 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.394877D-01 + MO Center= 2.0D-01, 5.9D-02, 2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.450705 4 H s 33 7.246532 2 H s + 102 5.425561 6 Li s 52 5.116023 4 H s + 32 4.893850 2 H s 98 -4.614490 6 Li s + 14 -3.371036 1 Li s 117 -2.907655 6 Li dzz + 112 -2.877745 6 Li dxx 97 2.690356 6 Li pz + + Vector 101 Occ=0.000000D+00 E= 6.168346D-01 + MO Center= 1.5D-01, -1.5D+00, -1.0D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.854976 4 H s 32 8.531777 2 H s + 97 -3.474936 6 Li pz 95 3.268045 6 Li px + 65 2.885637 5 Li s 123 -2.870563 7 Li s + 68 2.845263 5 Li pz 33 2.690309 2 H s + 124 -2.570365 7 Li px 53 -2.533319 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.340517D-01 + MO Center= -6.9D-02, -1.5D+00, 7.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.218621 2 H s 52 7.590138 4 H s + 94 -5.767572 6 Li s 6 -3.502704 1 Li s + 124 -3.395741 7 Li px 68 -3.323457 5 Li pz + 33 2.879939 2 H s 95 2.868809 6 Li px + 97 2.713120 6 Li pz 53 2.623490 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.667972D-01 + MO Center= -4.1D-02, -1.3D+00, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.057674 2 H s 52 -1.881609 4 H s + 38 0.822466 2 H py 58 -0.805252 4 H py + 95 0.787557 6 Li px 123 -0.767235 7 Li s + 97 -0.752673 6 Li pz 65 0.693147 5 Li s + 33 0.676251 2 H s 73 0.674496 5 Li s + + Vector 104 Occ=0.000000D+00 E= 7.010055D-01 + MO Center= 9.6D-04, -1.3D+00, -7.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.017305 4 H s 32 1.003943 2 H s + 94 -0.913101 6 Li s 58 0.847065 4 H py + 38 0.828650 2 H py 14 -0.651724 1 Li s + 102 0.503682 6 Li s 87 -0.457748 5 Li dyz + 142 -0.438618 7 Li dxy 97 0.421341 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.589540D-01 + MO Center= -4.0D-01, -1.5D+00, -4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.074449 2 H s 52 -2.711030 4 H s + 7 1.724544 1 Li px 9 -1.720002 1 Li pz + 24 1.438725 1 Li dxx 29 -1.305610 1 Li dzz + 95 0.983874 6 Li px 33 0.906050 2 H s + 57 0.881977 4 H px 39 -0.858697 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.074043D-01 + MO Center= 1.8D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.244784 2 H s 95 1.055490 6 Li px + 117 1.027495 6 Li dzz 53 -1.015474 4 H s + 112 -1.014327 6 Li dxx 32 0.979408 2 H s + 97 -0.958659 6 Li pz 52 -0.898160 4 H s + 37 0.811093 2 H px 59 -0.809841 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.198212D-01 + MO Center= -1.5D-01, -1.0D+00, -2.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.614319 1 Li s 52 -2.325468 4 H s + 32 -2.303333 2 H s 33 1.701726 2 H s + 53 1.679181 4 H s 102 1.589755 6 Li s + 98 -1.484215 6 Li s 14 -1.389001 1 Li s + 7 1.184301 1 Li px 9 1.183094 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.310781D-01 + MO Center= 7.4D-01, 4.2D+00, 7.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.409472 6 Li s 98 -1.451271 6 Li s + 33 1.206163 2 H s 53 1.206086 4 H s + 131 -0.937278 7 Li s 73 -0.865291 5 Li s + 148 -0.733839 8 H s 41 -0.720029 3 H s + 6 0.706453 1 Li s 42 0.659019 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.527252D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845647 3 H px 49 -0.848534 3 H pz + 154 -0.845878 8 H px 156 0.848488 8 H pz + 33 0.221065 2 H s 32 0.208082 2 H s + 53 -0.201780 4 H s 52 -0.194106 4 H s + 73 -0.183070 5 Li s 131 0.175642 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.535481D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.188310 3 H py 155 -1.189167 8 H py + 102 -0.472789 6 Li s 131 0.353373 7 Li s + 73 0.348157 5 Li s 94 -0.326352 6 Li s + 32 0.274170 2 H s 52 0.261930 4 H s + 14 -0.236728 1 Li s 10 0.228401 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.893958D-01 + MO Center= -1.6D-01, -1.4D+00, -9.9D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.614163 7 Li s 65 1.566592 5 Li s + 94 -1.091527 6 Li s 127 1.020230 7 Li s + 33 -0.973893 2 H s 115 0.966967 6 Li dyy + 98 -0.960876 6 Li s 53 -0.942054 4 H s + 69 0.923090 5 Li s 37 0.699420 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115556D+00 + MO Center= -2.8D-01, -1.4D+00, -4.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.864119 5 Li dxy 139 -0.788639 7 Li dyz + 81 0.750630 5 Li dyz 136 -0.714952 7 Li dxy + 110 -0.631614 6 Li dyz 107 0.545321 6 Li dxy + 84 -0.383021 5 Li dxy 137 0.351565 7 Li dxz + 145 0.351948 7 Li dyz 79 -0.306439 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.119686D+00 + MO Center= -2.0D-01, -1.4D+00, 4.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.811518 6 Li dxy 110 0.787618 6 Li dyz + 139 -0.754738 7 Li dyz 78 -0.724200 5 Li dxy + 136 -0.631917 7 Li dxy 14 0.591772 1 Li s + 81 -0.589564 5 Li dyz 6 -0.559760 1 Li s + 102 -0.551555 6 Li s 53 0.421704 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.124628D+00 + MO Center= -1.1D+00, -1.4D+00, 6.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.760098 6 Li s 98 1.517840 6 Li s + 102 -1.427208 6 Li s 33 -1.402004 2 H s + 32 -0.888532 2 H s 137 0.852982 7 Li dxz + 95 -0.816162 6 Li px 53 -0.650594 4 H s + 140 0.616798 7 Li dzz 79 0.613679 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.128126D+00 + MO Center= -4.0D-02, -1.4D+00, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.261996 4 H s 33 2.141065 2 H s + 131 1.558078 7 Li s 73 -1.431222 5 Li s + 52 -1.065793 4 H s 32 0.960899 2 H s + 79 0.952571 5 Li dxz 97 -0.845457 6 Li pz + 137 -0.782272 7 Li dxz 68 0.717329 5 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.134913D+00 + MO Center= 2.5D-01, -1.3D+00, 7.8D-04, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.030503 6 Li dyz 78 1.006607 5 Li dxy + 107 0.948926 6 Li dxy 102 0.907080 6 Li s + 139 0.906043 7 Li dyz 116 -0.628602 6 Li dyz + 113 -0.594579 6 Li dxy 94 -0.508488 6 Li s + 84 -0.499398 5 Li dxy 145 -0.445202 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.143073D+00 + MO Center= 6.8D-02, -1.4D+00, 3.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.345777 2 H s 107 0.978914 6 Li dxy + 139 0.882752 7 Li dyz 94 -0.866150 6 Li s + 78 -0.811757 5 Li dxy 110 -0.799368 6 Li dyz + 32 0.652503 2 H s 53 -0.522744 4 H s + 145 -0.448283 7 Li dyz 113 -0.438326 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.144778D+00 + MO Center= 2.6D-02, -1.4D+00, -2.9D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.471854 6 Li s 53 -1.944674 4 H s + 115 -1.356101 6 Li dyy 14 -1.278152 1 Li s + 65 1.220030 5 Li s 98 1.093255 6 Li s + 6 1.047819 1 Li s 33 -0.992319 2 H s + 131 0.995345 7 Li s 123 0.980542 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.147578D+00 + MO Center= -1.9D-01, -1.4D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.444573 1 Li s 14 -4.023054 1 Li s + 94 -2.662569 6 Li s 123 -2.126393 7 Li s + 65 -2.005647 5 Li s 102 1.762479 6 Li s + 27 -1.711325 1 Li dyy 10 1.687621 1 Li s + 98 -1.669384 6 Li s 73 1.216423 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.159465D+00 + MO Center= -2.9D-01, -1.4D+00, -8.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.813090 4 H s 65 2.754378 5 Li s + 33 2.699749 2 H s 123 -2.636073 7 Li s + 32 1.675146 2 H s 52 -1.674562 4 H s + 69 1.373640 5 Li s 127 -1.252495 7 Li s + 135 0.986751 7 Li dxx 82 -0.947539 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167878D+00 + MO Center= -6.0D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.218901 7 Li dxy 81 1.182874 5 Li dyz + 142 -0.618729 7 Li dxy 87 -0.598675 5 Li dyz + 98 0.579692 6 Li s 102 0.574493 6 Li s + 139 -0.574399 7 Li dyz 33 -0.548918 2 H s + 53 -0.529839 4 H s 65 0.507834 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174831D+00 + MO Center= 5.1D-01, -1.3D+00, 5.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050674 1 Li s 94 -1.980136 6 Li s + 108 1.753670 6 Li dxz 123 1.538509 7 Li s + 114 -1.484728 6 Li dxz 14 -1.278530 1 Li s + 65 1.240871 5 Li s 102 0.910231 6 Li s + 97 0.744804 6 Li pz 24 -0.736140 1 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.180159D+00 + MO Center= -8.1D-02, -1.4D+00, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.090612 5 Li dyz 136 -1.044115 7 Li dxy + 110 0.835800 6 Li dyz 107 -0.800868 6 Li dxy + 87 -0.602081 5 Li dyz 142 0.584838 7 Li dxy + 116 -0.521164 6 Li dyz 113 0.499831 6 Li dxy + 139 0.335399 7 Li dyz 78 -0.322064 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.189125D+00 + MO Center= -7.2D-01, -1.4D+00, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.557717 5 Li s 123 -2.419349 7 Li s + 69 1.846223 5 Li s 73 -1.803880 5 Li s + 127 -1.790275 7 Li s 131 1.712104 7 Li s + 13 1.169031 1 Li pz 11 -1.147367 1 Li px + 86 -0.986364 5 Li dyy 85 -0.959925 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.197456D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.293711 1 Li dyz 19 1.267915 1 Li dxy + 6 1.049637 1 Li s 28 -0.741375 1 Li dyz + 25 -0.728270 1 Li dxy 94 -0.699381 6 Li s + 27 -0.543514 1 Li dyy 33 -0.543671 2 H s + 53 -0.515312 4 H s 20 -0.490554 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205105D+00 + MO Center= -9.4D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.102079 6 Li s 6 -3.561972 1 Li s + 10 -1.785769 1 Li s 117 -1.736447 6 Li dzz + 112 -1.726870 6 Li dxx 115 -1.656388 6 Li dyy + 27 1.578237 1 Li dyy 65 -1.543115 5 Li s + 26 -1.494449 1 Li dxz 123 -1.415987 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244040D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.407650 1 Li dxy 22 -1.381921 1 Li dyz + 25 -0.953580 1 Li dxy 28 0.939621 1 Li dyz + 145 0.376185 7 Li dyz 84 -0.369828 5 Li dxy + 123 -0.364604 7 Li s 65 0.331974 5 Li s + 33 0.280510 2 H s 53 -0.241604 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.274905D+00 + MO Center= -8.7D-01, -1.5D+00, -8.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.815053 5 Li s 131 -1.668505 7 Li s + 17 1.101310 1 Li pz 15 -1.093274 1 Li px + 33 1.092690 2 H s 123 -0.957214 7 Li s + 52 0.885058 4 H s 23 0.878997 1 Li dzz + 18 -0.841407 1 Li dxx 53 -0.844310 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.328054D+00 + MO Center= -8.0D-01, -1.4D+00, -8.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.726861 5 Li s 123 4.682251 7 Li s + 14 4.010027 1 Li s 6 -3.647911 1 Li s + 94 -1.988979 6 Li s 131 -1.787719 7 Li s + 27 1.753305 1 Li dyy 73 -1.743681 5 Li s + 33 -1.567535 2 H s 26 1.499879 1 Li dxz + + Vector 130 Occ=0.000000D+00 E= 1.343995D+00 + MO Center= 7.7D-01, 4.5D+00, 7.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.459019 3 H s 148 -6.457902 8 H s + 47 2.814831 3 H px 49 2.809131 3 H pz + 154 2.815251 8 H px 156 2.809566 8 H pz + 14 1.564474 1 Li s 102 -1.116122 6 Li s + 65 1.105435 5 Li s 123 1.109853 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.405601D+00 + MO Center= -2.8D-01, -1.4D+00, -5.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.928026 5 Li s 123 5.261050 7 Li s + 94 -3.148138 6 Li s 83 -2.336498 5 Li dxx + 86 -2.184149 5 Li dyy 88 -2.103821 5 Li dzz + 146 -2.082921 7 Li dzz 144 -1.947535 7 Li dyy + 98 -1.902372 6 Li s 141 -1.871983 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.445747D+00 + MO Center= -3.1D-01, -1.4D+00, 4.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.175694 7 Li s 65 -9.020792 5 Li s + 146 -3.687291 7 Li dzz 141 -3.645388 7 Li dxx + 144 -3.471057 7 Li dyy 83 3.266065 5 Li dxx + 88 3.254416 5 Li dzz 86 3.066525 5 Li dyy + 135 -2.148315 7 Li dxx 82 1.917032 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.507302D+00 + MO Center= -4.0D-01, -1.4D+00, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.328600 5 Li s 123 11.623069 7 Li s + 6 7.318540 1 Li s 94 6.828614 6 Li s + 88 -5.003208 5 Li dzz 33 4.707031 2 H s + 53 4.717578 4 H s 141 -4.709552 7 Li dxx + 83 -4.262969 5 Li dxx 86 -4.222877 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.531706D+00 + MO Center= 4.1D-01, -1.3D+00, 5.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.124118 6 Li s 112 -6.866792 6 Li dxx + 117 -6.838183 6 Li dzz 123 -6.591765 7 Li s + 6 6.286386 1 Li s 115 -6.186755 6 Li dyy + 65 -5.705223 5 Li s 109 -3.612435 6 Li dyy + 90 -3.367328 6 Li s 111 -3.026978 6 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.535878D+00 + MO Center= -4.3D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.809407 5 Li s 123 -12.533478 7 Li s + 88 -4.629897 5 Li dzz 141 4.539415 7 Li dxx + 83 -4.300952 5 Li dxx 146 4.217978 7 Li dzz + 86 -4.060027 5 Li dyy 144 3.987767 7 Li dyy + 80 -2.416045 5 Li dyy 138 2.376683 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.627471D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.431455 1 Li s 94 -7.861693 6 Li s + 24 -7.725118 1 Li dxx 29 -7.745797 1 Li dzz + 27 -6.486595 1 Li dyy 21 -3.976359 1 Li dyy + 2 -3.662643 1 Li s 112 3.533775 6 Li dxx + 117 3.549692 6 Li dzz 18 -3.265076 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.247744D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.727601 6 Li s 41 -1.439522 3 H s + 148 -1.413256 8 H s 131 -1.293386 7 Li s + 73 -1.219603 5 Li s 40 1.125361 3 H s + 147 1.119778 8 H s 33 1.106698 2 H s + 53 1.081749 4 H s 42 1.037274 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368411D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.703078 3 H s 148 -3.710511 8 H s + 102 2.332715 6 Li s 149 1.981116 8 H s + 42 -1.967104 3 H s 14 -1.756740 1 Li s + 150 -1.381294 8 H s 43 1.338668 3 H s + 147 1.101062 8 H s 40 -1.094976 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.428649D+00 + MO Center= 2.1D-01, -1.4D+00, -2.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.295115 4 H s 32 4.432939 2 H s + 51 -2.406745 4 H s 31 -1.999873 2 H s + 68 -1.741768 5 Li pz 124 -1.447597 7 Li px + 97 1.395676 6 Li pz 53 1.340590 4 H s + 50 1.294482 4 H s 117 -1.300724 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.443281D+00 + MO Center= -2.1D-01, -1.4D+00, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.286879 2 H s 52 -4.275504 4 H s + 31 -2.363609 2 H s 51 1.929499 4 H s + 95 1.673329 6 Li px 124 -1.511335 7 Li px + 97 -1.421206 6 Li pz 33 1.394267 2 H s + 30 1.288742 2 H s 68 1.210363 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237068D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.912264 6 Li s 41 -0.558769 3 H s + 148 -0.548443 8 H s 44 -0.518612 3 H px + 46 -0.517581 3 H pz 151 0.520095 8 H px + 153 0.519051 8 H pz 98 -0.421898 6 Li s + 131 -0.413336 7 Li s 73 -0.395534 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543667D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.819388 7 Li s 73 0.808946 5 Li s + 44 0.591012 3 H px 46 -0.592754 3 H pz + 151 0.587527 8 H px 153 -0.589205 8 H pz + 17 0.299080 1 Li pz 15 -0.293584 1 Li px + 47 -0.284163 3 H px 49 0.285025 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562829D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.309145 6 Li s 33 -1.086976 2 H s + 53 -1.064008 4 H s 45 -0.830353 3 H py + 152 -0.832563 8 H py 48 0.408320 3 H py + 155 0.407499 8 H py 99 -0.324133 6 Li px + 101 -0.322676 6 Li pz 94 0.286661 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698649D+00 + MO Center= -1.7D-02, -1.4D+00, -9.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.885501 2 H py 55 -0.873607 4 H py + 38 -0.558053 2 H py 58 0.548653 4 H py + 32 -0.225943 2 H s 52 0.220761 4 H s + 33 -0.208316 2 H s 53 0.205065 4 H s + 113 -0.121147 6 Li dxy 116 0.120467 6 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.722980D+00 + MO Center= 1.2D-02, -1.4D+00, -3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.888639 4 H py 35 0.877634 2 H py + 58 -0.574037 4 H py 38 -0.568847 2 H py + 32 -0.187523 2 H s 52 -0.186517 4 H s + 87 0.136570 5 Li dyz 14 0.133499 1 Li s + 142 0.132396 7 Li dxy 96 0.130604 6 Li py + + Vector 146 Occ=0.000000D+00 E= 3.825299D+00 + MO Center= 2.0D-01, -1.4D+00, -3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.478310 1 Li s 54 -0.929598 4 H px + 36 -0.711761 2 H pz 57 0.696908 4 H px + 7 0.658610 1 Li px 10 -0.613011 1 Li s + 52 -0.567271 4 H s 39 0.534423 2 H pz + 9 0.493934 1 Li pz 102 0.491747 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.839484D+00 + MO Center= -2.6D-01, -1.4D+00, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.988249 2 H pz 131 0.900500 7 Li s + 73 -0.877486 5 Li s 54 -0.796569 4 H px + 39 -0.753026 2 H pz 32 0.718426 2 H s + 9 -0.681443 1 Li pz 52 -0.640453 4 H s + 57 0.604695 4 H px 17 -0.539865 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848638D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.644800 8 H pz 44 0.639528 3 H px + 46 -0.641658 3 H pz 151 -0.642610 8 H px + 156 -0.467762 8 H pz 47 -0.464853 3 H px + 49 0.466392 3 H pz 154 0.466162 8 H px + 73 0.092260 5 Li s 131 -0.089685 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849342D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.903926 3 H py 152 -0.900513 8 H py + 48 -0.657546 3 H py 155 0.654345 8 H py + 102 0.206736 6 Li s 131 -0.144769 7 Li s + 73 -0.131374 5 Li s 10 -0.103233 1 Li s + 151 0.079081 8 H px 32 -0.078338 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.989827D+00 + MO Center= 3.9D-01, -1.4D+00, -4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.381160 5 Li s 56 -1.059980 4 H pz + 59 0.955492 4 H pz 123 -0.882119 7 Li s + 34 0.739231 2 H px 37 -0.670462 2 H px + 94 -0.571451 6 Li s 131 0.429253 7 Li s + 86 -0.417714 5 Li dyy 73 -0.410289 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.000754D+00 + MO Center= -3.6D-01, -1.4D+00, 4.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.771907 6 Li s 123 -1.482756 7 Li s + 65 -1.017735 5 Li s 34 0.972408 2 H px + 37 -0.888832 2 H px 115 -0.762970 6 Li dyy + 56 0.616590 4 H pz 6 0.611194 1 Li s + 117 -0.607034 6 Li dzz 59 -0.562662 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.317216D+00 + MO Center= -2.3D-01, -1.4D+00, -1.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.174528 6 Li s 123 2.963724 7 Li s + 65 2.872969 5 Li s 6 -1.516681 1 Li s + 33 -0.962694 2 H s 89 -0.949891 6 Li s + 53 -0.938385 4 H s 118 -0.861886 7 Li s + 60 -0.829850 5 Li s 90 0.754721 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.336777D+00 + MO Center= -6.7D-01, -1.4D+00, -7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.362004 5 Li s 123 -3.322873 7 Li s + 60 -1.143845 5 Li s 118 1.133744 7 Li s + 61 0.906820 5 Li s 119 -0.899966 7 Li s + 73 0.874900 5 Li s 131 -0.867201 7 Li s + 83 -0.850593 5 Li dxx 86 -0.848009 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.366913D+00 + MO Center= -7.6D-01, -1.5D+00, -8.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.287180 1 Li s 65 1.671940 5 Li s + 123 1.580932 7 Li s 1 -1.232620 1 Li s + 102 -1.039387 6 Li s 2 1.018286 1 Li s + 98 0.856943 6 Li s 27 -0.818907 1 Li dyy + 24 -0.774190 1 Li dxx 29 -0.772527 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427792D+00 + MO Center= 8.1D-02, -1.4D+00, 1.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.691120 1 Li s 94 2.606073 6 Li s + 89 -1.176752 6 Li s 90 1.052976 6 Li s + 1 -0.872841 1 Li s 27 -0.704916 1 Li dyy + 106 -0.705067 6 Li dxx 111 -0.698619 6 Li dzz + 24 -0.686442 1 Li dxx 29 -0.682691 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039458D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642803 3 H s 148 -1.643480 8 H s + 47 0.935690 3 H px 49 0.933799 3 H pz + 154 0.935114 8 H px 156 0.933210 8 H pz + 44 -0.822240 3 H px 46 -0.820578 3 H pz + 151 -0.821533 8 H px 153 -0.819859 8 H pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781568D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586952 7 Li s 119 0.436966 7 Li s + 123 0.069820 7 Li s 33 0.053292 2 H s + 131 -0.051972 7 Li s 141 -0.039010 7 Li dxx + 146 -0.034187 7 Li dzz 144 -0.032027 7 Li dyy + 98 -0.028910 6 Li s 32 0.026441 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.780739D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586955 5 Li s 61 0.436927 5 Li s + 65 0.070112 5 Li s 53 0.051741 4 H s + 73 -0.050528 5 Li s 88 -0.039470 5 Li dzz + 83 -0.034184 5 Li dxx 86 -0.032034 5 Li dyy + 98 -0.028759 6 Li s 52 0.026735 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.772851D+00 + MO Center= 9.8D-01, -1.3D+00, 9.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587374 6 Li s 90 0.434363 6 Li s + 94 0.076348 6 Li s 33 0.047470 2 H s + 53 0.046230 4 H s 112 -0.045223 6 Li dxx + 117 -0.045215 6 Li dzz 115 -0.037614 6 Li dyy + 102 -0.030543 6 Li s + + Vector 4 Occ=1.000000D+00 E=-1.752214D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587414 1 Li s 2 0.432970 1 Li s + 6 0.100047 1 Li s 29 -0.049087 1 Li dzz + 24 -0.048718 1 Li dxx 27 -0.040872 1 Li dyy + 14 -0.039165 1 Li s 98 -0.026696 6 Li s + + Vector 5 Occ=1.000000D+00 E=-3.367311D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247274 3 H s 148 0.247529 8 H s + 42 0.191045 3 H s 149 0.183297 8 H s + 40 0.182166 3 H s 147 0.181878 8 H s + 102 0.141363 6 Li s 73 -0.060898 5 Li s + 131 -0.059267 7 Li s 98 0.055603 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.898589D-01 + MO Center= -1.2D-01, -1.4D+00, 3.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.363472 2 H s 52 0.330908 4 H s + 31 0.172516 2 H s 6 0.161271 1 Li s + 51 0.158424 4 H s 94 0.148711 6 Li s + 30 0.120226 2 H s 50 0.110723 4 H s + 90 -0.083861 6 Li s 123 0.083434 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.629180D-01 + MO Center= 5.1D-02, -1.4D+00, -1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.378353 4 H s 32 0.355919 2 H s + 51 -0.191816 4 H s 31 0.179790 2 H s + 65 -0.132150 5 Li s 50 -0.128512 4 H s + 123 0.122228 7 Li s 30 0.120094 2 H s + 61 0.059391 5 Li s 119 -0.055640 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.576873D-01 + MO Center= -1.6D+00, -1.4D+00, -2.7D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.513611 7 Li s 123 0.461278 7 Li s + 69 0.414550 5 Li s 65 0.366621 5 Li s + 102 -0.290637 6 Li s 131 0.250075 7 Li s + 33 -0.247579 2 H s 124 -0.202264 7 Li px + 53 -0.186722 4 H s 68 -0.159190 5 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.546892D-01 + MO Center= -2.3D-01, -1.4D+00, -1.5D+00, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.543956 5 Li s 131 -0.514772 7 Li s + 65 0.458735 5 Li s 69 0.459994 5 Li s + 123 -0.367973 7 Li s 127 -0.365556 7 Li s + 53 -0.254292 4 H s 17 0.238235 1 Li pz + 68 -0.228311 5 Li pz 15 -0.223029 1 Li px + + Vector 10 Occ=0.000000D+00 E=-1.462839D-01 + MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.766583 6 Li s 14 -0.522184 1 Li s + 102 0.374064 6 Li s 94 0.274893 6 Li s + 10 -0.251371 1 Li s 6 -0.175563 1 Li s + 97 0.146803 6 Li pz 95 0.140688 6 Li px + 73 0.130871 5 Li s 101 0.130111 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-1.253083D-01 + MO Center= -2.0D-01, -1.8D+00, -9.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.338713 1 Li s 100 -0.337419 6 Li py + 102 -0.328992 6 Li s 98 0.259011 6 Li s + 129 -0.203123 7 Li py 71 -0.189947 5 Li py + 53 -0.168160 4 H s 10 0.165998 1 Li s + 33 -0.151578 2 H s 12 -0.126215 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.230561D-01 + MO Center= -1.2D+00, -1.3D+00, -1.1D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.084950 1 Li s 10 0.903343 1 Li s + 73 -0.465206 5 Li s 131 -0.406099 7 Li s + 53 -0.281294 4 H s 33 -0.269039 2 H s + 6 0.207663 1 Li s 70 -0.172890 5 Li px + 130 -0.172966 7 Li pz 95 0.144208 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.083187D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.591748 2 H s 53 -0.590491 4 H s + 99 0.451684 6 Li px 101 -0.448711 6 Li pz + 70 0.312248 5 Li px 130 -0.307759 7 Li pz + 131 0.229079 7 Li s 73 -0.219175 5 Li s + 105 -0.159437 6 Li pz 128 -0.155475 7 Li px + + Vector 14 Occ=0.000000D+00 E=-1.036611D-01 + MO Center= -6.5D-01, -1.5D+00, -7.3D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.498607 5 Li py 129 -0.495322 7 Li py + 131 -0.319797 7 Li s 73 0.309116 5 Li s + 125 -0.192137 7 Li py 67 0.190335 5 Li py + 17 0.105561 1 Li pz 15 -0.102857 1 Li px + 70 -0.090828 5 Li px 63 0.090329 5 Li py + + Vector 15 Occ=0.000000D+00 E=-8.977205D-02 + MO Center= 4.0D-01, -9.7D-01, 3.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.919176 6 Li py 33 0.863029 2 H s + 53 0.865747 4 H s 14 -0.799447 1 Li s + 43 -0.691774 3 H s 102 0.655465 6 Li s + 150 0.607942 8 H s 98 -0.502091 6 Li s + 12 -0.394354 1 Li py 127 -0.293879 7 Li s + + Vector 16 Occ=0.000000D+00 E=-8.765457D-02 + MO Center= 3.4D-01, -8.7D-01, 2.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.747345 6 Li s 14 -1.873189 1 Li s + 33 -1.031973 2 H s 53 -1.026652 4 H s + 103 -0.544281 6 Li px 105 -0.531931 6 Li pz + 127 0.526585 7 Li s 69 0.519416 5 Li s + 128 0.506247 7 Li px 72 0.500162 5 Li pz + + Vector 17 Occ=0.000000D+00 E=-7.647272D-02 + MO Center= 4.1D-01, -1.2D+00, 3.8D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.926724 7 Li s 73 2.743777 5 Li s + 53 -1.498539 4 H s 33 1.412224 2 H s + 17 1.193129 1 Li pz 15 -1.123564 1 Li px + 101 -0.824456 6 Li pz 99 0.787253 6 Li px + 134 0.682548 7 Li pz 74 -0.650086 5 Li px + + Vector 18 Occ=0.000000D+00 E=-7.430811D-02 + MO Center= -4.8D-01, -8.3D-01, -4.8D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.305844 1 Li s 73 -3.279054 5 Li s + 131 -2.895706 7 Li s 15 1.170264 1 Li px + 17 0.997004 1 Li pz 33 -0.949014 2 H s + 53 -0.891393 4 H s 76 -0.769466 5 Li pz + 132 -0.705862 7 Li px 11 0.668987 1 Li px + + Vector 19 Occ=0.000000D+00 E=-7.211398D-02 + MO Center= 8.3D-02, 2.6D-02, 7.2D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.249351 6 Li s 14 -2.787028 1 Li s + 73 -1.065942 5 Li s 131 -1.031662 7 Li s + 150 0.938253 8 H s 43 -0.925218 3 H s + 12 -0.885012 1 Li py 103 -0.784777 6 Li px + 105 -0.764580 6 Li pz 16 -0.647066 1 Li py + + Vector 20 Occ=0.000000D+00 E=-6.564016D-02 + MO Center= 1.4D+00, -4.9D-01, 1.5D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.395052 6 Li s 14 -4.467444 1 Li s + 150 0.874517 8 H s 43 -0.745897 3 H s + 12 0.730027 1 Li py 103 -0.711022 6 Li px + 105 -0.703555 6 Li pz 17 -0.653466 1 Li pz + 98 -0.642814 6 Li s 15 -0.617628 1 Li px + + Vector 21 Occ=0.000000D+00 E=-6.117826D-02 + MO Center= -1.0D-01, -5.8D-01, -7.8D-02, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.073901 6 Li s 98 2.880375 6 Li s + 14 -2.418616 1 Li s 33 -1.974739 2 H s + 53 -1.926767 4 H s 43 -1.161067 3 H s + 73 -0.951092 5 Li s 101 -0.918033 6 Li pz + 99 -0.905301 6 Li px 150 0.812883 8 H s + + Vector 22 Occ=0.000000D+00 E=-5.600173D-02 + MO Center= 3.9D-01, -8.8D-01, 6.2D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.874378 7 Li s 73 8.512765 5 Li s + 17 1.904157 1 Li pz 15 -1.847217 1 Li px + 132 -1.830480 7 Li px 103 -1.792819 6 Li px + 76 1.759108 5 Li pz 105 1.726718 6 Li pz + 69 1.418900 5 Li s 127 -1.424491 7 Li s + + Vector 23 Occ=0.000000D+00 E=-5.372835D-02 + MO Center= -7.7D-01, -1.4D+00, -7.7D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.363248 6 Li s 73 -3.127207 5 Li s + 131 -2.064133 7 Li s 14 -1.170234 1 Li s + 10 -1.132275 1 Li s 105 -1.094516 6 Li pz + 103 -0.913799 6 Li px 98 0.774871 6 Li s + 150 0.602383 8 H s 43 -0.560495 3 H s + + Vector 24 Occ=0.000000D+00 E=-5.057471D-02 + MO Center= 1.6D+00, 1.2D-01, 1.5D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.656123 6 Li s 14 -9.747357 1 Li s + 98 3.206622 6 Li s 105 -2.740307 6 Li pz + 103 -2.669034 6 Li px 10 -2.348421 1 Li s + 73 -2.318958 5 Li s 150 2.025068 8 H s + 43 -2.008216 3 H s 17 -1.907028 1 Li pz + + Vector 25 Occ=0.000000D+00 E=-4.851278D-02 + MO Center= -1.3D+00, -1.4D+00, -1.1D+00, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.890242 7 Li s 73 8.374613 5 Li s + 15 -2.761426 1 Li px 17 2.753818 1 Li pz + 132 -2.026782 7 Li px 76 1.946437 5 Li pz + 127 -1.815875 7 Li s 69 1.723270 5 Li s + 134 1.628993 7 Li pz 74 -1.457167 5 Li px + + Vector 26 Occ=0.000000D+00 E=-4.776417D-02 + MO Center= -1.9D+00, -1.9D+00, -2.0D+00, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.375425 1 Li s 10 3.066364 1 Li s + 73 -3.055573 5 Li s 131 -2.849786 7 Li s + 74 1.121500 5 Li px 134 1.048417 7 Li pz + 33 -1.034850 2 H s 53 -0.984631 4 H s + 69 -0.903120 5 Li s 98 0.897734 6 Li s + + Vector 27 Occ=0.000000D+00 E=-4.468193D-02 + MO Center= 5.8D-01, -1.4D+00, 2.9D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.955324 7 Li s 73 18.802472 5 Li s + 17 6.444388 1 Li pz 15 -6.316113 1 Li px + 74 -3.204732 5 Li px 134 3.216815 7 Li pz + 76 2.605634 5 Li pz 132 -2.575824 7 Li px + 103 -2.547540 6 Li px 105 2.518436 6 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.277966D-02 + MO Center= -7.3D-01, -1.4D+00, -6.8D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.425737 7 Li s 73 4.193867 5 Li s + 17 1.693908 1 Li pz 15 -1.666086 1 Li px + 133 -1.088572 7 Li py 75 1.047615 5 Li py + 134 0.983179 7 Li pz 74 -0.935091 5 Li px + 132 -0.628652 7 Li px 76 0.595248 5 Li pz + + Vector 29 Occ=0.000000D+00 E=-3.836093D-02 + MO Center= 4.6D-01, -1.2D+00, 4.4D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.231736 1 Li s 102 -15.433545 6 Li s + 73 -10.407074 5 Li s 131 -10.275685 7 Li s + 10 5.375104 1 Li s 15 3.878044 1 Li px + 17 3.837993 1 Li pz 103 3.265716 6 Li px + 105 3.248817 6 Li pz 98 -2.805489 6 Li s + + Vector 30 Occ=0.000000D+00 E=-3.593959D-02 + MO Center= -9.6D-01, -2.5D+00, -9.2D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.233296 6 Li s 14 -10.184187 1 Li s + 98 4.392865 6 Li s 131 -3.839905 7 Li s + 73 -3.548694 5 Li s 15 -2.571115 1 Li px + 17 -2.555328 1 Li pz 103 -2.282881 6 Li px + 105 -2.132987 6 Li pz 104 -1.985317 6 Li py + + Vector 31 Occ=0.000000D+00 E=-3.142645D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.481070 1 Li s 131 -10.903098 7 Li s + 73 -10.679975 5 Li s 76 -3.735715 5 Li pz + 132 -3.704114 7 Li px 17 3.559881 1 Li pz + 15 3.447849 1 Li px 98 -3.022887 6 Li s + 10 1.371549 1 Li s 134 1.260526 7 Li pz + + Vector 32 Occ=0.000000D+00 E=-2.766995D-02 + MO Center= 4.2D-01, -1.9D-01, 4.9D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 19.773438 6 Li s 14 -14.417247 1 Li s + 103 -4.085341 6 Li px 105 -3.967172 6 Li pz + 33 3.821992 2 H s 73 -3.700245 5 Li s + 53 3.601691 4 H s 98 -3.474070 6 Li s + 17 -2.977084 1 Li pz 16 2.421930 1 Li py + + Vector 33 Occ=0.000000D+00 E=-2.719134D-02 + MO Center= -4.8D-01, -2.2D+00, -4.4D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -4.679041 6 Li s 14 4.455308 1 Li s + 33 3.856512 2 H s 53 3.591360 4 H s + 73 -2.955034 5 Li s 16 -2.562568 1 Li py + 75 2.008602 5 Li py 69 -1.956876 5 Li s + 133 1.955737 7 Li py 127 -1.934946 7 Li s + + Vector 34 Occ=0.000000D+00 E=-2.710706D-02 + MO Center= -1.6D+00, -4.3D-02, -1.5D+00, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 33.560785 6 Li s 14 -27.574138 1 Li s + 103 -5.298463 6 Li px 105 -5.113297 6 Li pz + 17 -4.029347 1 Li pz 15 -3.938855 1 Li px + 131 -3.221836 7 Li s 16 -3.146661 1 Li py + 73 -3.062028 5 Li s 43 2.452067 3 H s + + Vector 35 Occ=0.000000D+00 E=-2.569940D-02 + MO Center= 9.5D-01, -1.5D+00, 1.1D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -33.006575 7 Li s 73 31.702760 5 Li s + 17 15.927544 1 Li pz 15 -15.601502 1 Li px + 134 7.812212 7 Li pz 74 -7.373521 5 Li px + 132 -3.739675 7 Li px 76 3.658276 5 Li pz + 53 2.659481 4 H s 33 -2.229633 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.487608D-02 + MO Center= -1.9D+00, -1.7D+00, -1.9D+00, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 40.056584 5 Li s 131 -40.248956 7 Li s + 17 14.708078 1 Li pz 15 -14.317730 1 Li px + 76 6.729423 5 Li pz 132 -6.713507 7 Li px + 103 -5.530320 6 Li px 105 5.546830 6 Li pz + 134 4.786069 7 Li pz 74 -4.666573 5 Li px + + Vector 37 Occ=0.000000D+00 E=-2.194863D-02 + MO Center= 3.0D-01, -1.2D+00, 3.0D-01, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 42.102649 1 Li s 131 -22.452005 7 Li s + 73 -21.991511 5 Li s 134 5.778864 7 Li pz + 74 5.620026 5 Li px 76 -4.468435 5 Li pz + 132 -4.291188 7 Li px 10 -3.578046 1 Li s + 102 3.105044 6 Li s 98 2.264942 6 Li s + + Vector 38 Occ=0.000000D+00 E=-2.040224D-02 + MO Center= -1.4D-01, -1.1D+00, -9.9D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.505598 6 Li s 131 -12.127480 7 Li s + 73 -11.760776 5 Li s 10 5.469156 1 Li s + 103 -4.480973 6 Li px 105 -4.409159 6 Li pz + 98 -4.328695 6 Li s 15 -3.669104 1 Li px + 17 -3.548805 1 Li pz 134 3.143940 7 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.694358D-02 + MO Center= -9.2D-01, -1.5D+00, -1.1D+00, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 70.437003 5 Li s 131 -68.781286 7 Li s + 17 37.131704 1 Li pz 15 -36.633140 1 Li px + 74 -14.391324 5 Li px 134 14.193354 7 Li pz + 76 5.248015 5 Li pz 132 -4.670617 7 Li px + 14 -2.065918 1 Li s 105 -1.760065 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.014242D-02 + MO Center= -1.1D+00, -1.5D+00, -1.2D+00, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.816010 7 Li s 73 17.675889 5 Li s + 17 11.048920 1 Li pz 15 -10.481610 1 Li px + 69 5.735930 5 Li s 127 -5.621879 7 Li s + 11 -4.429026 1 Li px 13 4.359265 1 Li pz + 70 -2.902640 5 Li px 130 2.913472 7 Li pz + + Vector 41 Occ=0.000000D+00 E=-7.503078D-03 + MO Center= -1.1D+00, -4.6D-01, -1.1D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.479269 1 Li s 73 -15.845384 5 Li s + 131 -14.420429 7 Li s 98 4.397828 6 Li s + 10 -4.205769 1 Li s 15 3.447702 1 Li px + 74 3.069402 5 Li px 76 -3.063464 5 Li pz + 132 -2.930443 7 Li px 134 2.933076 7 Li pz + + Vector 42 Occ=0.000000D+00 E=-1.443351D-03 + MO Center= -1.6D-01, -2.1D+00, -4.5D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.944921 6 Li s 73 3.779211 5 Li s + 131 3.503734 7 Li s 14 -3.288039 1 Li s + 10 1.360120 1 Li s 16 -1.203855 1 Li py + 98 -1.176929 6 Li s 150 0.915877 8 H s + 76 0.895865 5 Li pz 100 0.898938 6 Li py + + Vector 43 Occ=0.000000D+00 E= 7.863322D-03 + MO Center= 7.6D-01, 8.5D-01, 7.5D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.838817 6 Li s 14 -19.963359 1 Li s + 103 -4.277485 6 Li px 105 -4.202592 6 Li pz + 10 -2.592684 1 Li s 33 2.359501 2 H s + 127 -2.358276 7 Li s 53 2.238785 4 H s + 98 -2.236053 6 Li s 69 -2.208149 5 Li s + + Vector 44 Occ=0.000000D+00 E= 1.079233D-02 + MO Center= -7.1D-01, -9.4D-01, -6.1D-01, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.216139 6 Li s 14 -10.970149 1 Li s + 98 3.875614 6 Li s 17 -3.067594 1 Li pz + 103 -2.632829 6 Li px 15 -2.402354 1 Li px + 72 -2.383109 5 Li pz 128 -2.375681 7 Li px + 69 -2.355410 5 Li s 105 -2.309614 6 Li pz + + Vector 45 Occ=0.000000D+00 E= 1.285251D-02 + MO Center= -7.1D-01, -1.1D+00, -7.8D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.690585 7 Li s 73 -1.583698 5 Li s + 71 1.458604 5 Li py 129 -1.452719 7 Li py + 67 -0.974656 5 Li py 125 0.958469 7 Li py + 133 0.955059 7 Li py 75 -0.918038 5 Li py + 69 0.584090 5 Li s 127 -0.571222 7 Li s + + Vector 46 Occ=0.000000D+00 E= 1.355084D-02 + MO Center= -1.3D+00, -2.0D+00, -1.4D+00, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.245365 7 Li s 73 14.801306 5 Li s + 17 12.143931 1 Li pz 15 -11.760869 1 Li px + 134 3.738394 7 Li pz 74 -3.614832 5 Li px + 103 3.287531 6 Li px 105 -3.222649 6 Li pz + 127 -2.937101 7 Li s 69 2.859235 5 Li s + + Vector 47 Occ=0.000000D+00 E= 1.813012D-02 + MO Center= 4.4D-01, -1.1D+00, 5.2D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.977930 1 Li s 131 -22.595705 7 Li s + 73 -21.593318 5 Li s 102 11.519358 6 Li s + 132 -5.217412 7 Li px 76 -5.089363 5 Li pz + 134 3.365382 7 Li pz 74 3.142727 5 Li px + 10 -2.771030 1 Li s 17 2.215280 1 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.184256D-02 + MO Center= -6.3D-01, -1.1D+00, -6.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 41.516138 6 Li s 14 -35.074479 1 Li s + 98 -8.295457 6 Li s 103 -6.896226 6 Li px + 105 -6.881838 6 Li pz 17 -5.999433 1 Li pz + 10 5.794794 1 Li s 15 -5.699525 1 Li px + 73 -3.861957 5 Li s 131 -3.076739 7 Li s + + Vector 49 Occ=0.000000D+00 E= 2.591756D-02 + MO Center= 1.1D-01, -2.0D+00, 6.9D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.515378 6 Li s 14 -5.404001 1 Li s + 73 -4.795089 5 Li s 131 -4.176021 7 Li s + 103 -2.239758 6 Li px 105 -2.187016 6 Li pz + 100 1.739766 6 Li py 17 -1.571367 1 Li pz + 98 -1.474492 6 Li s 104 -1.463699 6 Li py + + Vector 50 Occ=0.000000D+00 E= 2.952144D-02 + MO Center= -8.1D-01, -1.6D+00, -9.0D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.668669 5 Li s 131 -43.043074 7 Li s + 17 18.605697 1 Li pz 15 -18.471052 1 Li px + 69 -8.114973 5 Li s 127 8.083821 7 Li s + 74 -6.896424 5 Li px 134 6.879003 7 Li pz + 76 5.670466 5 Li pz 132 -5.455073 7 Li px + + Vector 51 Occ=0.000000D+00 E= 3.143745D-02 + MO Center= -5.7D-01, -1.5D+00, -4.3D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 25.253238 5 Li s 131 -25.166927 7 Li s + 17 14.054345 1 Li pz 15 -13.982390 1 Li px + 134 5.940307 7 Li pz 74 -5.870416 5 Li px + 11 4.346665 1 Li px 13 -4.358135 1 Li pz + 69 -3.856531 5 Li s 127 3.721611 7 Li s + + Vector 52 Occ=0.000000D+00 E= 4.025373D-02 + MO Center= -7.0D-01, -2.0D+00, -7.3D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.581496 1 Li s 102 -3.293323 6 Li s + 73 -2.854877 5 Li s 12 2.464310 1 Li py + 131 -2.346456 7 Li s 16 -2.060610 1 Li py + 8 -1.302087 1 Li py 33 1.123003 2 H s + 10 -1.104418 1 Li s 53 1.099215 4 H s + + Vector 53 Occ=0.000000D+00 E= 4.403408D-02 + MO Center= -1.7D+00, -1.2D+00, -1.7D+00, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.019473 1 Li s 73 -15.105657 5 Li s + 131 -14.901414 7 Li s 10 -5.036534 1 Li s + 98 -4.740404 6 Li s 102 4.552810 6 Li s + 74 3.699231 5 Li px 134 3.680596 7 Li pz + 33 3.534985 2 H s 53 3.299094 4 H s + + Vector 54 Occ=0.000000D+00 E= 4.918021D-02 + MO Center= -2.2D-01, -1.9D+00, -1.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.899294 5 Li s 131 -8.470680 7 Li s + 33 7.117114 2 H s 53 -6.458808 4 H s + 17 4.700189 1 Li pz 15 -4.581100 1 Li px + 127 -3.129172 7 Li s 69 2.992566 5 Li s + 74 -1.521318 5 Li px 134 1.437541 7 Li pz + + Vector 55 Occ=0.000000D+00 E= 5.617330D-02 + MO Center= -7.3D-02, -1.5D+00, 9.0D-02, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.169194 1 Li s 98 9.299388 6 Li s + 33 -9.236783 2 H s 53 -8.736660 4 H s + 10 -7.629655 1 Li s 127 4.919195 7 Li s + 69 4.687344 5 Li s 73 -4.667957 5 Li s + 131 -3.715496 7 Li s 99 -2.556647 6 Li px + + Vector 56 Occ=0.000000D+00 E= 6.160976D-02 + MO Center= -2.2D-01, -1.1D+00, -4.1D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -9.402770 4 H s 33 9.000159 2 H s + 131 -8.699487 7 Li s 73 8.486506 5 Li s + 69 5.601779 5 Li s 17 5.570926 1 Li pz + 15 -5.365220 1 Li px 127 -5.160781 7 Li s + 72 2.253714 5 Li pz 128 -2.066325 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.325355D-02 + MO Center= -6.8D-01, -1.5D+00, -6.9D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.630918 2 H s 53 9.457260 4 H s + 102 4.935025 6 Li s 10 -4.794300 1 Li s + 127 -3.487964 7 Li s 98 -2.900207 6 Li s + 69 -2.883745 5 Li s 131 -2.774604 7 Li s + 11 -2.251485 1 Li px 73 -2.113167 5 Li s + + Vector 58 Occ=0.000000D+00 E= 7.843342D-02 + MO Center= 8.7D-02, 1.3D+00, 8.6D-02, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.515335 6 Li s 14 -3.926524 1 Li s + 150 -2.755616 8 H s 43 2.393025 3 H s + 73 -2.107611 5 Li s 131 -2.104867 7 Li s + 149 1.819359 8 H s 42 -1.713055 3 H s + 103 -1.449889 6 Li px 105 -1.419083 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.256659D-02 + MO Center= -5.3D-01, -1.4D+00, -5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.899133 5 Li s 131 -6.650507 7 Li s + 53 -6.349563 4 H s 33 6.273145 2 H s + 15 -3.345436 1 Li px 17 3.348340 1 Li pz + 11 1.554841 1 Li px 74 -1.544378 5 Li px + 134 1.512926 7 Li pz 13 -1.445055 1 Li pz + + Vector 60 Occ=0.000000D+00 E= 9.191241D-02 + MO Center= -3.2D-01, -1.6D+00, -2.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.682362 5 Li s 127 -9.579774 7 Li s + 33 7.342123 2 H s 53 -7.270303 4 H s + 13 5.942420 1 Li pz 11 -5.721829 1 Li px + 131 5.662198 7 Li s 73 -5.503602 5 Li s + 130 2.898017 7 Li pz 70 -2.839079 5 Li px + + Vector 61 Occ=0.000000D+00 E= 9.541210D-02 + MO Center= 2.5D-01, 1.8D+00, 2.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.772123 6 Li s 14 -6.801223 1 Li s + 150 -3.487163 8 H s 43 3.416588 3 H s + 98 2.127831 6 Li s 10 -2.058288 1 Li s + 149 1.951180 8 H s 42 -1.939173 3 H s + 103 -1.240636 6 Li px 105 -1.203223 6 Li pz + + Vector 62 Occ=0.000000D+00 E= 1.003470D-01 + MO Center= -7.8D-01, -1.4D+00, -6.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.548925 5 Li s 127 -1.544351 7 Li s + 33 1.240253 2 H s 53 -1.182324 4 H s + 13 0.961152 1 Li pz 145 -0.956205 7 Li dyz + 11 -0.951338 1 Li px 84 0.924881 5 Li dxy + 130 0.439360 7 Li pz 70 -0.432575 5 Li px + + Vector 63 Occ=0.000000D+00 E= 1.255111D-01 + MO Center= 2.2D-01, -1.4D+00, -5.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.035697 4 H s 10 3.927085 1 Li s + 33 -3.920315 2 H s 14 -2.066722 1 Li s + 94 1.867794 6 Li s 97 -1.495924 6 Li pz + 95 -1.469388 6 Li px 11 1.367480 1 Li px + 68 1.196751 5 Li pz 124 1.112181 7 Li px + + Vector 64 Occ=0.000000D+00 E= 1.347211D-01 + MO Center= -9.2D-01, -1.4D+00, 6.7D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.366601 4 H s 33 4.293467 2 H s + 13 -2.338048 1 Li pz 11 2.289132 1 Li px + 127 1.863563 7 Li s 69 -1.691348 5 Li s + 130 -0.996949 7 Li pz 123 -0.974132 7 Li s + 65 0.945856 5 Li s 70 0.900355 5 Li px + + Vector 65 Occ=0.000000D+00 E= 1.380575D-01 + MO Center= -3.5D-01, -1.5D+00, -1.1D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.114803 2 H s 53 3.430762 4 H s + 10 -2.290309 1 Li s 13 -1.256743 1 Li pz + 69 -1.079802 5 Li s 94 -1.005231 6 Li s + 98 -0.986208 6 Li s 14 0.758807 1 Li s + 124 -0.667286 7 Li px 11 -0.622411 1 Li px + + Vector 66 Occ=0.000000D+00 E= 1.421684D-01 + MO Center= -6.7D-01, -1.4D+00, -8.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.792516 6 Li s 33 -1.379833 2 H s + 53 -1.292346 4 H s 131 -1.137514 7 Li s + 73 -1.113513 5 Li s 84 -1.018983 5 Li dxy + 145 -0.988594 7 Li dyz 98 0.701024 6 Li s + 103 -0.472888 6 Li px 14 -0.462272 1 Li s + + Vector 67 Occ=0.000000D+00 E= 1.655771D-01 + MO Center= -3.6D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.264859 6 Li s 131 -1.095845 7 Li s + 73 -1.072432 5 Li s 87 -1.011526 5 Li dyz + 142 -0.935152 7 Li dxy 145 0.794216 7 Li dyz + 84 0.752861 5 Li dxy 116 -0.567408 6 Li dyz + 113 -0.505166 6 Li dxy 103 -0.418211 6 Li px + + Vector 68 Occ=0.000000D+00 E= 1.829725D-01 + MO Center= 2.6D-01, -1.3D+00, 3.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.139058 6 Li dxy 116 -1.115256 6 Li dyz + 142 0.893439 7 Li dxy 87 -0.800504 5 Li dyz + 33 0.327641 2 H s 84 -0.308790 5 Li dxy + 53 -0.299186 4 H s 25 -0.262995 1 Li dxy + 32 0.263311 2 H s 145 0.252577 7 Li dyz + + Vector 69 Occ=0.000000D+00 E= 1.960920D-01 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.331077 6 Li s 33 -3.855447 2 H s + 53 -3.724664 4 H s 102 -1.785923 6 Li s + 14 1.761736 1 Li s 99 -1.560627 6 Li px + 101 -1.546041 6 Li pz 127 -1.181766 7 Li s + 69 -1.086636 5 Li s 85 1.086830 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.125373D-01 + MO Center= -1.8D-01, -1.5D+00, 4.1D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 12.853915 2 H s 53 11.303673 4 H s + 98 -9.195209 6 Li s 94 -4.054013 6 Li s + 127 -3.538092 7 Li s 14 -3.398509 1 Li s + 102 3.353577 6 Li s 69 -3.057920 5 Li s + 6 -2.832195 1 Li s 123 -2.748888 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.218056D-01 + MO Center= 3.2D-01, -1.3D+00, 1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.860984 1 Li s 98 -3.260388 6 Li s + 131 -2.224664 7 Li s 73 -2.144421 5 Li s + 69 1.835267 5 Li s 127 1.520714 7 Li s + 32 1.503413 2 H s 115 1.274770 6 Li dyy + 52 1.115912 4 H s 72 1.107388 5 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.346722D-01 + MO Center= -2.5D-01, -1.4D+00, -2.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.755041 5 Li s 131 -5.549447 7 Li s + 17 4.227503 1 Li pz 15 -4.170618 1 Li px + 127 -2.512139 7 Li s 69 2.486010 5 Li s + 74 -1.398331 5 Li px 134 1.392628 7 Li pz + 53 -1.322353 4 H s 52 -1.217212 4 H s + + Vector 73 Occ=0.000000D+00 E= 2.414305D-01 + MO Center= -9.2D-01, -1.5D+00, -7.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.274585 4 H s 33 -6.410002 2 H s + 131 -3.917760 7 Li s 73 3.835955 5 Li s + 69 -3.071447 5 Li s 127 2.975140 7 Li s + 32 -2.242165 2 H s 52 2.208326 4 H s + 97 1.804538 6 Li pz 68 -1.635394 5 Li pz + + Vector 74 Occ=0.000000D+00 E= 2.517951D-01 + MO Center= -2.4D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.324467 6 Li s 25 -1.523661 1 Li dxy + 28 -1.521914 1 Li dyz 113 -1.398850 6 Li dxy + 116 -1.385752 6 Li dyz 73 -0.785051 5 Li s + 131 -0.762194 7 Li s 8 -0.710455 1 Li py + 14 -0.709156 1 Li s 96 0.632394 6 Li py + + Vector 75 Occ=0.000000D+00 E= 2.728662D-01 + MO Center= -9.6D-01, -1.6D+00, -9.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.621268 4 H s 33 3.572560 2 H s + 52 -2.545645 4 H s 32 2.498157 2 H s + 97 -1.428921 6 Li pz 68 1.320364 5 Li pz + 95 1.267359 6 Li px 25 -1.250930 1 Li dxy + 28 1.254049 1 Li dyz 124 -1.240830 7 Li px + + Vector 76 Occ=0.000000D+00 E= 2.774901D-01 + MO Center= 6.3D-02, -1.3D+00, 1.4D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.783866 1 Li s 94 5.250412 6 Li s + 32 -4.947613 2 H s 33 -4.956718 2 H s + 102 -4.336464 6 Li s 52 -4.099486 4 H s + 53 -3.917977 4 H s 95 -3.752866 6 Li px + 97 -3.319764 6 Li pz 124 3.107342 7 Li px + + Vector 77 Occ=0.000000D+00 E= 2.819622D-01 + MO Center= -8.3D-01, -1.5D+00, -8.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.794796 4 H s 33 7.582718 2 H s + 52 -5.113419 4 H s 32 4.877556 2 H s + 97 -3.078960 6 Li pz 68 2.826193 5 Li pz + 69 2.754336 5 Li s 124 -2.556964 7 Li px + 95 2.489270 6 Li px 127 -2.490141 7 Li s + + Vector 78 Occ=0.000000D+00 E= 2.970319D-01 + MO Center= -3.4D-01, -1.3D+00, -4.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.289429 1 Li s 102 -11.582631 6 Li s + 10 -5.624465 1 Li s 6 -4.738771 1 Li s + 7 -4.023487 1 Li px 9 -3.831436 1 Li pz + 53 3.487941 4 H s 33 3.050449 2 H s + 95 -2.955864 6 Li px 114 2.869938 6 Li dxz + + Vector 79 Occ=0.000000D+00 E= 3.109967D-01 + MO Center= -5.1D-01, -1.5D+00, -6.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -7.302049 4 H s 33 6.977675 2 H s + 69 6.136318 5 Li s 127 -5.866473 7 Li s + 73 -5.281767 5 Li s 131 5.226719 7 Li s + 52 -3.841419 4 H s 65 3.726367 5 Li s + 32 3.593514 2 H s 123 -3.483803 7 Li s + + Vector 80 Occ=0.000000D+00 E= 3.310826D-01 + MO Center= -4.3D-01, -4.3D-01, -4.4D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.096098 1 Li s 131 -6.272873 7 Li s + 73 -6.210940 5 Li s 10 -3.023339 1 Li s + 65 2.599142 5 Li s 123 2.597630 7 Li s + 127 1.954348 7 Li s 69 1.927709 5 Li s + 26 1.683832 1 Li dxz 68 1.524678 5 Li pz + + Vector 81 Occ=0.000000D+00 E= 3.559877D-01 + MO Center= 1.3D-01, 1.2D+00, 2.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.235580 6 Li s 131 -4.680888 7 Li s + 73 -3.733791 5 Li s 33 3.460998 2 H s + 53 3.290424 4 H s 98 -2.915668 6 Li s + 103 -1.779901 6 Li px 105 -1.696755 6 Li pz + 94 -1.578280 6 Li s 95 1.448807 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.601339D-01 + MO Center= -2.0D-01, -1.2D+00, -1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.938305 1 Li s 33 -4.642798 2 H s + 73 -4.594562 5 Li s 53 -3.199141 4 H s + 10 -2.536386 1 Li s 6 -2.302845 1 Li s + 127 2.258109 7 Li s 69 2.178004 5 Li s + 131 -1.675799 7 Li s 98 1.624404 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.631781D-01 + MO Center= -3.0D-01, -1.4D+00, -2.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.011557 7 Li s 73 12.027681 5 Li s + 53 -7.338531 4 H s 33 6.877501 2 H s + 17 5.597249 1 Li pz 15 -5.490095 1 Li px + 32 3.007098 2 H s 52 -2.994667 4 H s + 95 2.357058 6 Li px 97 -2.345328 6 Li pz + + Vector 84 Occ=0.000000D+00 E= 3.642079D-01 + MO Center= -4.1D-01, -1.7D-01, -2.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.772554 6 Li s 73 -3.088788 5 Li s + 53 2.804494 4 H s 14 -2.200921 1 Li s + 98 -1.497594 6 Li s 33 1.468953 2 H s + 105 -1.217427 6 Li pz 103 -1.127820 6 Li px + 131 -1.087028 7 Li s 97 0.951841 6 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.715964D-01 + MO Center= -4.7D-01, -1.3D+00, -6.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.054805 1 Li s 94 -2.781220 6 Li s + 73 -2.759841 5 Li s 98 -2.060498 6 Li s + 10 1.633195 1 Li s 131 -1.640648 7 Li s + 115 1.245070 6 Li dyy 112 1.175662 6 Li dxx + 53 1.157389 4 H s 117 1.040339 6 Li dzz + + Vector 86 Occ=0.000000D+00 E= 3.730475D-01 + MO Center= -6.0D-01, -1.5D+00, -9.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.259645 5 Li py 125 -1.190806 7 Li py + 63 -0.913056 5 Li py 121 0.856771 7 Li py + 71 -0.778036 5 Li py 129 0.728316 7 Li py + 28 0.540511 1 Li dyz 25 -0.537565 1 Li dxy + 75 0.288877 5 Li py 133 -0.275894 7 Li py + + Vector 87 Occ=0.000000D+00 E= 3.855801D-01 + MO Center= -3.9D-01, -1.5D+00, -8.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.225295 6 Li s 33 -2.893551 2 H s + 53 -2.412496 4 H s 73 -2.149875 5 Li s + 94 -1.835191 6 Li s 131 -1.826512 7 Li s + 115 1.574751 6 Li dyy 112 1.524605 6 Li dxx + 117 1.418493 6 Li dzz 69 1.306679 5 Li s + + Vector 88 Occ=0.000000D+00 E= 3.883772D-01 + MO Center= -2.1D-01, -1.4D+00, 3.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.055332 2 H s 53 -2.683299 4 H s + 11 0.942481 1 Li px 13 -0.782310 1 Li pz + 141 -0.743370 7 Li dxx 31 0.723032 2 H s + 99 0.702180 6 Li px 117 0.655682 6 Li dzz + 126 0.655948 7 Li pz 51 -0.649879 4 H s + + Vector 89 Occ=0.000000D+00 E= 3.914793D-01 + MO Center= 7.1D-01, -7.7D-01, 7.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.482209 6 Li py 92 -1.138132 6 Li py + 100 -1.059024 6 Li py 102 0.952345 6 Li s + 104 0.580371 6 Li py 8 -0.522605 1 Li py + 42 0.493952 3 H s 53 -0.426546 4 H s + 67 -0.371309 5 Li py 125 -0.369828 7 Li py + + Vector 90 Occ=0.000000D+00 E= 4.117229D-01 + MO Center= -9.4D-01, -1.2D+00, -9.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.097443 2 H s 53 1.961508 4 H s + 8 1.682525 1 Li py 12 -1.203097 1 Li py + 4 -1.147646 1 Li py 102 1.137656 6 Li s + 98 -1.110300 6 Li s 95 1.033127 6 Li px + 97 0.953305 6 Li pz 32 0.816176 2 H s + + Vector 91 Occ=0.000000D+00 E= 4.134073D-01 + MO Center= -2.4D-01, -1.6D+00, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.924034 2 H s 53 4.539282 4 H s + 95 2.761607 6 Li px 98 -2.660321 6 Li s + 97 2.516463 6 Li pz 114 -2.124292 6 Li dxz + 26 2.107433 1 Li dxz 14 2.006721 1 Li s + 7 1.972885 1 Li px 112 -1.963831 6 Li dxx + + Vector 92 Occ=0.000000D+00 E= 4.242996D-01 + MO Center= -1.8D-01, -1.4D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.308492 4 H s 33 5.118082 2 H s + 97 -3.161143 6 Li pz 52 -2.925825 4 H s + 32 2.910268 2 H s 95 2.914536 6 Li px + 69 2.303548 5 Li s 131 2.206966 7 Li s + 127 -2.185967 7 Li s 73 -2.169005 5 Li s + + Vector 93 Occ=0.000000D+00 E= 4.481122D-01 + MO Center= -6.6D-01, -1.3D+00, -7.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.278573 4 H s 33 6.180856 2 H s + 26 -5.291016 1 Li dxz 98 -4.463339 6 Li s + 68 -3.202605 5 Li pz 124 -3.019101 7 Li px + 88 -2.714907 5 Li dzz 83 -2.623779 5 Li dxx + 141 -2.567802 7 Li dxx 146 -2.575728 7 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.624953D-01 + MO Center= 4.3D-01, 3.3D+00, 4.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.111113 4 H s 32 2.050380 2 H s + 9 -1.926229 1 Li pz 7 1.821262 1 Li px + 69 1.453625 5 Li s 127 -1.451676 7 Li s + 13 1.410275 1 Li pz 11 -1.388860 1 Li px + 33 1.348837 2 H s 53 -1.303574 4 H s + + Vector 95 Occ=0.000000D+00 E= 4.700395D-01 + MO Center= -6.3D-01, -2.9D-01, -6.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.760479 5 Li s 131 -6.673020 7 Li s + 33 -4.665053 2 H s 52 4.622425 4 H s + 32 -4.598532 2 H s 53 4.402783 4 H s + 69 -4.343145 5 Li s 127 4.328833 7 Li s + 9 3.807856 1 Li pz 7 -3.532284 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.876883D-01 + MO Center= -5.9D-01, -1.4D+00, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.777037 1 Li dxx 29 3.771443 1 Li dzz + 7 3.221727 1 Li px 9 3.066080 1 Li pz + 95 2.900161 6 Li px 97 2.666795 6 Li pz + 112 -2.354391 6 Li dxx 114 -2.237144 6 Li dxz + 117 -2.241439 6 Li dzz 102 2.086773 6 Li s + + Vector 97 Occ=0.000000D+00 E= 4.950421D-01 + MO Center= 7.2D-01, 3.6D+00, 7.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.498951 6 Li s 33 -3.661903 2 H s + 53 -3.590208 4 H s 94 1.714504 6 Li s + 14 1.227762 1 Li s 99 -1.198877 6 Li px + 102 -1.204609 6 Li s 101 -1.186672 6 Li pz + 6 1.153402 1 Li s 124 1.094627 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.212045D-01 + MO Center= -3.1D-01, -1.4D+00, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.761928 7 Li s 73 2.727751 5 Li s + 65 2.521752 5 Li s 123 -2.471248 7 Li s + 9 -2.285514 1 Li pz 88 -2.272545 5 Li dzz + 141 2.272974 7 Li dxx 124 2.240060 7 Li px + 68 -2.204104 5 Li pz 7 2.139344 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.299997D-01 + MO Center= 3.3D-01, 8.8D-01, 3.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.890648 4 H s 33 6.755507 2 H s + 98 -5.040358 6 Li s 52 4.416650 4 H s + 32 4.267066 2 H s 117 -2.752588 6 Li dzz + 112 -2.704663 6 Li dxx 97 2.547577 6 Li pz + 95 2.444728 6 Li px 42 2.277843 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.364940D-01 + MO Center= 5.0D-01, 2.5D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.411773 6 Li s 53 5.227511 4 H s + 33 5.125913 2 H s 14 -4.439216 1 Li s + 52 3.461181 4 H s 32 3.340143 2 H s + 149 3.124290 8 H s 42 -2.933552 3 H s + 98 -2.825562 6 Li s 150 -2.541973 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.106738D-01 + MO Center= 1.6D-01, -1.5D+00, 8.2D-03, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -8.951634 4 H s 32 8.666850 2 H s + 97 -3.489744 6 Li pz 95 3.304736 6 Li px + 65 3.107438 5 Li s 123 -3.091719 7 Li s + 68 2.887703 5 Li pz 33 2.759487 2 H s + 124 -2.638150 7 Li px 53 -2.543604 4 H s + + Vector 102 Occ=0.000000D+00 E= 6.290251D-01 + MO Center= -4.2D-02, -1.5D+00, 9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.415250 2 H s 52 7.818188 4 H s + 94 -5.680292 6 Li s 6 -3.407040 1 Li s + 124 -3.406473 7 Li px 68 -3.340777 5 Li pz + 95 2.922346 6 Li px 33 2.901561 2 H s + 97 2.780367 6 Li pz 123 -2.768573 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.633105D-01 + MO Center= -5.1D-02, -1.3D+00, -1.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818747 2 H s 52 -1.666844 4 H s + 38 0.825855 2 H py 58 -0.806920 4 H py + 123 -0.725039 7 Li s 95 0.685951 6 Li px + 65 0.657315 5 Li s 97 -0.656856 6 Li pz + 73 0.620260 5 Li s 131 -0.592616 7 Li s + + Vector 104 Occ=0.000000D+00 E= 6.958499D-01 + MO Center= 1.1D-03, -1.3D+00, -7.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.018551 4 H s 32 0.998700 2 H s + 94 -0.905566 6 Li s 58 0.847499 4 H py + 38 0.827611 2 H py 14 -0.646667 1 Li s + 102 0.488833 6 Li s 87 -0.464199 5 Li dyz + 142 -0.444721 7 Li dxy 97 0.411978 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 7.580058D-01 + MO Center= -4.1D-01, -1.5D+00, -4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.353537 2 H s 52 -2.968782 4 H s + 7 1.698528 1 Li px 9 -1.704666 1 Li pz + 24 1.458429 1 Li dxx 29 -1.336279 1 Li dzz + 33 1.189361 2 H s 95 1.114492 6 Li px + 97 -0.928368 6 Li pz 57 0.877998 4 H px + + Vector 106 Occ=0.000000D+00 E= 7.994421D-01 + MO Center= 1.7D-01, -1.4D+00, 9.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.100027 2 H s 95 1.046280 6 Li px + 117 1.027631 6 Li dzz 112 -1.005176 6 Li dxx + 32 0.995958 2 H s 65 -0.988084 5 Li s + 97 -0.979830 6 Li pz 53 -0.941991 4 H s + 52 -0.848310 4 H s 123 0.847086 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.147732D-01 + MO Center= -2.3D-01, -1.3D+00, -2.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.276551 4 H s 32 -2.246755 2 H s + 6 2.207399 1 Li s 33 1.857403 2 H s + 53 1.803093 4 H s 102 1.750880 6 Li s + 98 -1.562978 6 Li s 14 -1.459603 1 Li s + 7 1.285129 1 Li px 9 1.266958 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307384D-01 + MO Center= 7.7D-01, 4.4D+00, 7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.226146 6 Li s 98 -1.274308 6 Li s + 33 1.058809 2 H s 53 1.059279 4 H s + 131 -0.903350 7 Li s 73 -0.846112 5 Li s + 148 -0.745197 8 H s 41 -0.731330 3 H s + 42 0.659733 3 H s 47 0.648172 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.527278D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845832 3 H px 49 -0.848515 3 H pz + 154 -0.846044 8 H px 156 0.848512 8 H pz + 33 0.214096 2 H s 32 0.207054 2 H s + 52 -0.193857 4 H s 53 -0.192861 4 H s + 73 -0.178574 5 Li s 131 0.171504 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.534656D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.185513 3 H py 155 -1.187791 8 H py + 102 -0.440999 6 Li s 94 -0.339885 6 Li s + 73 0.317181 5 Li s 131 0.318177 7 Li s + 32 0.243905 2 H s 52 0.228365 4 H s + 10 0.208115 1 Li s 14 -0.205305 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.742767D-01 + MO Center= -1.9D-01, -1.3D+00, -1.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.877928 7 Li s 65 1.842717 5 Li s + 127 1.117398 7 Li s 69 1.020745 5 Li s + 33 -1.008103 2 H s 53 -1.002245 4 H s + 98 -0.986970 6 Li s 94 -0.928752 6 Li s + 115 0.917220 6 Li dyy 131 -0.766638 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.068426D+00 + MO Center= -8.5D-01, -1.4D+00, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.008184 7 Li dyz 78 -0.901851 5 Li dxy + 136 0.905759 7 Li dxy 81 -0.821374 5 Li dyz + 145 -0.453914 7 Li dyz 33 -0.443509 2 H s + 84 0.401560 5 Li dxy 53 0.371939 4 H s + 32 -0.357027 2 H s 142 -0.357766 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074115D+00 + MO Center= -4.3D-01, -1.4D+00, -8.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.090064 5 Li dxy 139 1.006771 7 Li dyz + 81 0.875983 5 Li dyz 136 0.772610 7 Li dxy + 102 0.632749 6 Li s 53 -0.540205 4 H s + 84 -0.506826 5 Li dxy 33 -0.480162 2 H s + 145 -0.473649 7 Li dyz 14 -0.420334 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.079832D+00 + MO Center= -1.1D+00, -1.4D+00, -3.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -0.708215 7 Li dyy 6 0.700403 1 Li s + 80 -0.609393 5 Li dyy 137 0.591380 7 Li dxz + 140 0.591490 7 Li dzz 73 0.554986 5 Li s + 77 0.543086 5 Li dxx 14 -0.503958 1 Li s + 79 0.470548 5 Li dxz 53 0.422544 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.084722D+00 + MO Center= -3.6D-01, -1.4D+00, -1.0D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.669764 7 Li s 73 1.650601 5 Li s + 33 -0.943376 2 H s 17 0.761844 1 Li pz + 79 -0.757696 5 Li dxz 15 -0.751492 1 Li px + 80 0.693542 5 Li dyy 137 0.673278 7 Li dxz + 53 0.665676 4 H s 138 -0.602124 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.097435D+00 + MO Center= 1.5D-01, -1.4D+00, -1.2D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.062362 5 Li dxy 81 -1.037734 5 Li dyz + 139 -0.748292 7 Li dyz 136 0.727715 7 Li dxy + 84 -0.584880 5 Li dxy 53 0.513171 4 H s + 33 -0.497596 2 H s 87 0.491449 5 Li dyz + 110 0.446410 6 Li dyz 145 0.416799 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098868D+00 + MO Center= -1.3D+00, -1.4D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.148521 7 Li dxy 139 -1.017150 7 Li dyz + 81 0.844440 5 Li dyz 78 -0.720886 5 Li dxy + 33 -0.656991 2 H s 142 -0.549732 7 Li dxy + 145 0.539591 7 Li dyz 87 -0.407687 5 Li dyz + 53 -0.398327 4 H s 107 -0.383845 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.114848D+00 + MO Center= -7.7D-01, -1.4D+00, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.689992 1 Li s 6 3.530728 1 Li s + 10 2.199707 1 Li s 131 1.397456 7 Li s + 73 1.326820 5 Li s 27 -1.237230 1 Li dyy + 123 -1.110887 7 Li s 137 -1.040583 7 Li dxz + 79 -1.021046 5 Li dxz 143 1.011167 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.121540D+00 + MO Center= 5.3D-01, -1.3D+00, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.362020 6 Li s 53 -2.801461 4 H s + 65 2.619118 5 Li s 98 2.245330 6 Li s + 123 2.047092 7 Li s 33 -1.989922 2 H s + 102 -1.907998 6 Li s 52 -1.427421 4 H s + 6 -1.398105 1 Li s 115 -1.304732 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.124062D+00 + MO Center= -2.4D-01, -1.4D+00, 6.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.758926 2 H s 53 -3.436432 4 H s + 123 -3.445454 7 Li s 65 3.194088 5 Li s + 32 2.297135 2 H s 52 -2.094865 4 H s + 69 1.869673 5 Li s 127 -1.847907 7 Li s + 95 1.292239 6 Li px 97 -1.238320 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.137905D+00 + MO Center= 7.8D-01, -1.3D+00, 7.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.343330 6 Li dxy 110 1.268362 6 Li dyz + 113 -0.807746 6 Li dxy 102 0.787007 6 Li s + 116 -0.768778 6 Li dyz 136 0.437509 7 Li dxy + 81 0.431281 5 Li dyz 131 -0.354288 7 Li s + 73 -0.351880 5 Li s 142 -0.317186 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151328D+00 + MO Center= 6.3D-01, -1.3D+00, 5.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.276728 6 Li dyz 107 1.208258 6 Li dxy + 113 -0.675022 6 Li dxy 116 0.629487 6 Li dyz + 81 -0.563977 5 Li dyz 53 -0.558403 4 H s + 136 0.523765 7 Li dxy 22 0.497228 1 Li dyz + 33 0.412187 2 H s 87 0.408889 5 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152057D+00 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.398770 1 Li dxy 22 1.300222 1 Li dyz + 25 -0.820223 1 Li dxy 28 -0.782452 1 Li dyz + 33 -0.442600 2 H s 116 -0.356690 6 Li dyz + 14 -0.350149 1 Li s 102 0.276218 6 Li s + 110 0.267909 6 Li dyz 107 -0.235426 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.158683D+00 + MO Center= -7.7D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.932838 5 Li s 131 -1.814762 7 Li s + 69 -1.571286 5 Li s 127 1.523327 7 Li s + 123 1.254354 7 Li s 65 -1.244013 5 Li s + 13 -1.062791 1 Li pz 85 1.049509 5 Li dxz + 11 1.031382 1 Li px 143 -0.992504 7 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.172200D+00 + MO Center= 2.6D-01, -1.4D+00, 2.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.909104 1 Li s 108 1.622124 6 Li dxz + 94 1.526830 6 Li s 14 -1.225594 1 Li s + 114 -1.109534 6 Li dxz 112 -0.913361 6 Li dxx + 117 -0.915571 6 Li dzz 21 -0.891882 1 Li dyy + 32 0.803638 2 H s 24 -0.784394 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.184969D+00 + MO Center= -3.0D-01, -1.4D+00, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.821804 6 Li s 6 -4.568497 1 Li s + 14 2.482192 1 Li s 115 -1.777297 6 Li dyy + 102 -1.763654 6 Li s 27 1.703945 1 Li dyy + 10 -1.695426 1 Li s 112 -1.362645 6 Li dxx + 117 -1.361696 6 Li dzz 98 1.303175 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.193145D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.404479 1 Li dyz 19 1.394730 1 Li dxy + 28 0.940218 1 Li dyz 25 -0.934614 1 Li dxy + 145 0.367216 7 Li dyz 84 -0.361307 5 Li dxy + 65 0.273934 5 Li s 123 -0.258534 7 Li s + 131 0.240297 7 Li s 33 0.237707 2 H s + + Vector 128 Occ=0.000000D+00 E= 1.258298D+00 + MO Center= -8.8D-01, -1.5D+00, -8.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.887591 5 Li s 131 -1.731892 7 Li s + 17 1.122338 1 Li pz 15 -1.113267 1 Li px + 33 1.050440 2 H s 52 0.947010 4 H s + 23 0.904565 1 Li dzz 18 -0.890800 1 Li dxx + 53 -0.803637 4 H s 123 -0.791250 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.303215D+00 + MO Center= -7.5D-01, -1.5D+00, -7.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.996958 5 Li s 123 5.832045 7 Li s + 14 4.067259 1 Li s 94 -2.854555 6 Li s + 131 -1.916971 7 Li s 73 -1.865741 5 Li s + 26 1.696648 1 Li dxz 86 -1.677616 5 Li dyy + 144 -1.615406 7 Li dyy 6 -1.606748 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.343635D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.527590 3 H s 148 -6.526627 8 H s + 47 2.844088 3 H px 49 2.838320 3 H pz + 154 2.845262 8 H px 156 2.839510 8 H pz + 14 1.096193 1 Li s 42 1.045280 3 H s + 149 -1.050469 8 H s 102 -1.003467 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.383489D+00 + MO Center= -3.3D-01, -1.4D+00, -6.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.589061 5 Li s 123 4.820809 7 Li s + 6 2.379374 1 Li s 83 -2.281570 5 Li dxx + 98 -2.214985 6 Li s 86 -2.113975 5 Li dyy + 88 -2.124383 5 Li dzz 146 -1.992266 7 Li dzz + 141 -1.841069 7 Li dxx 144 -1.842718 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.417518D+00 + MO Center= -4.0D-01, -1.4D+00, -2.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.792792 7 Li s 65 -10.509224 5 Li s + 141 -4.296548 7 Li dxx 146 -4.238309 7 Li dzz + 144 -4.017666 7 Li dyy 88 3.848770 5 Li dzz + 83 3.765106 5 Li dxx 86 3.564036 5 Li dyy + 135 -2.342835 7 Li dxx 33 2.269360 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.469731D+00 + MO Center= -4.9D-01, -1.4D+00, -7.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.689589 5 Li s 123 12.813113 7 Li s + 88 -5.457108 5 Li dzz 141 -5.107822 7 Li dxx + 83 -4.732780 5 Li dxx 86 -4.620420 5 Li dyy + 146 -4.435573 7 Li dzz 144 -4.335877 7 Li dyy + 53 4.014607 4 H s 33 3.955040 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.496701D+00 + MO Center= -3.8D-01, -1.4D+00, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.646144 7 Li s 65 11.313564 5 Li s + 141 4.215612 7 Li dxx 88 -4.115485 5 Li dzz + 146 3.874367 7 Li dzz 83 -3.752477 5 Li dxx + 144 3.705309 7 Li dyy 86 -3.613837 5 Li dyy + 138 2.166338 7 Li dyy 80 -2.098801 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.525130D+00 + MO Center= 4.3D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.304430 6 Li s 6 11.130037 1 Li s + 112 -7.096637 6 Li dxx 117 -7.095020 6 Li dzz + 115 -6.467156 6 Li dyy 29 -3.990079 1 Li dzz + 24 -3.953263 1 Li dxx 27 -3.697916 1 Li dyy + 109 -3.622639 6 Li dyy 90 -3.487411 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.582829D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.885658 1 Li s 94 -10.659747 6 Li s + 24 -7.495614 1 Li dxx 29 -7.511138 1 Li dzz + 27 -6.389188 1 Li dyy 112 4.503389 6 Li dxx + 117 4.516204 6 Li dzz 21 -3.780205 1 Li dyy + 115 3.744283 6 Li dyy 2 -3.562869 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.247728D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.724617 6 Li s 41 -1.439820 3 H s + 148 -1.412880 8 H s 131 -1.295080 7 Li s + 73 -1.221409 5 Li s 40 1.125487 3 H s + 147 1.119681 8 H s 33 1.102884 2 H s + 53 1.077849 4 H s 42 1.037221 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368517D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.702338 3 H s 148 -3.709965 8 H s + 102 2.339483 6 Li s 149 1.981547 8 H s + 42 -1.967432 3 H s 14 -1.755427 1 Li s + 150 -1.382370 8 H s 43 1.339704 3 H s + 147 1.101023 8 H s 40 -1.094751 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.418644D+00 + MO Center= 2.1D-01, -1.4D+00, -2.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.300523 4 H s 32 4.429667 2 H s + 51 -2.408478 4 H s 31 -1.998021 2 H s + 68 -1.744675 5 Li pz 124 -1.448016 7 Li px + 97 1.405889 6 Li pz 53 1.339936 4 H s + 117 -1.309600 6 Li dzz 50 1.296642 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.433335D+00 + MO Center= -2.1D-01, -1.4D+00, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.298520 2 H s 52 -4.278713 4 H s + 31 -2.365244 2 H s 51 1.927723 4 H s + 95 1.680843 6 Li px 124 -1.516370 7 Li px + 97 -1.424650 6 Li pz 33 1.403696 2 H s + 30 1.290902 2 H s 68 1.212105 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237059D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.911544 6 Li s 41 -0.558713 3 H s + 148 -0.548461 8 H s 44 -0.518588 3 H px + 46 -0.517557 3 H pz 151 0.520121 8 H px + 153 0.519077 8 H pz 98 -0.421473 6 Li s + 131 -0.414237 7 Li s 73 -0.396491 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543757D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.820549 7 Li s 73 0.810032 5 Li s + 44 0.591153 3 H px 46 -0.592896 3 H pz + 151 0.587385 8 H px 153 -0.589063 8 H pz + 17 0.299326 1 Li pz 15 -0.293817 1 Li px + 47 -0.284266 3 H px 49 0.285128 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.562888D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.308371 6 Li s 33 -1.085950 2 H s + 53 -1.062865 4 H s 45 -0.830573 3 H py + 152 -0.832301 8 H py 48 0.408465 3 H py + 155 0.407303 8 H py 99 -0.323984 6 Li px + 101 -0.322534 6 Li pz 94 0.285655 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696918D+00 + MO Center= -1.6D-03, -1.4D+00, -2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.879218 2 H py 55 -0.879539 4 H py + 38 -0.553253 2 H py 58 0.551787 4 H py + 32 -0.225757 2 H s 52 0.223201 4 H s + 33 -0.205749 2 H s 53 0.203948 4 H s + 116 0.120945 6 Li dyz 113 -0.120314 6 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720860D+00 + MO Center= -3.0D-03, -1.4D+00, -2.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883400 2 H py 55 0.882229 4 H py + 38 -0.571504 2 H py 58 -0.569065 4 H py + 32 -0.190721 2 H s 52 -0.186869 4 H s + 87 0.135505 5 Li dyz 142 0.132710 7 Li dxy + 14 0.131530 1 Li s 96 0.130848 6 Li py + + Vector 146 Occ=0.000000D+00 E= 3.818506D+00 + MO Center= 2.3D-01, -1.4D+00, -3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.450868 1 Li s 54 -0.938169 4 H px + 57 0.701919 4 H px 36 -0.697104 2 H pz + 7 0.665738 1 Li px 10 -0.605956 1 Li s + 52 -0.594319 4 H s 39 0.522154 2 H pz + 102 0.490531 6 Li s 9 0.486884 1 Li pz + + Vector 147 Occ=0.000000D+00 E= 3.833879D+00 + MO Center= -2.9D-01, -1.4D+00, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.996857 2 H pz 131 0.912312 7 Li s + 73 -0.884021 5 Li s 54 -0.782088 4 H px + 39 -0.758103 2 H pz 32 0.739686 2 H s + 9 -0.685238 1 Li pz 52 -0.642604 4 H s + 57 0.592687 4 H px 17 -0.543114 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848647D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642808 8 H px 153 0.645088 8 H pz + 44 0.639474 3 H px 46 -0.641684 3 H pz + 156 -0.467935 8 H pz 47 -0.464845 3 H px + 49 0.466443 3 H pz 154 0.466271 8 H px + 73 0.083969 5 Li s 131 -0.081468 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849340D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.903760 3 H py 152 -0.900957 8 H py + 48 -0.657476 3 H py 155 0.654598 8 H py + 102 0.204027 6 Li s 131 -0.142091 7 Li s + 73 -0.132273 5 Li s 10 -0.098689 1 Li s + 151 0.079458 8 H px 44 -0.076215 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.985119D+00 + MO Center= 4.3D-01, -1.4D+00, -4.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.393430 5 Li s 56 -1.070099 4 H pz + 59 0.963253 4 H pz 123 -0.842910 7 Li s + 34 0.715731 2 H px 37 -0.647846 2 H px + 94 -0.631743 6 Li s 86 -0.417998 5 Li dyy + 131 0.420031 7 Li s 73 -0.397964 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.996526D+00 + MO Center= -4.1D-01, -1.4D+00, 4.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.751511 6 Li s 123 -1.499485 7 Li s + 34 0.986018 2 H px 65 -0.982984 5 Li s + 37 -0.899344 2 H px 115 -0.762970 6 Li dyy + 117 -0.616246 6 Li dzz 6 0.610331 1 Li s + 56 0.590077 4 H pz 112 -0.545115 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.303405D+00 + MO Center= -3.3D-01, -1.4D+00, -2.0D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.032953 6 Li s 123 3.026586 7 Li s + 65 2.916800 5 Li s 6 -1.315676 1 Li s + 33 -0.991848 2 H s 53 -0.963678 4 H s + 118 -0.930086 7 Li s 60 -0.889964 5 Li s + 89 -0.869157 6 Li s 119 0.724475 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.318780D+00 + MO Center= -6.4D-01, -1.4D+00, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.282859 5 Li s 123 -3.203935 7 Li s + 60 -1.153772 5 Li s 118 1.130004 7 Li s + 61 0.927298 5 Li s 119 -0.909294 7 Li s + 73 0.882130 5 Li s 131 -0.869815 7 Li s + 83 -0.823038 5 Li dxx 86 -0.825668 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.355288D+00 + MO Center= -7.5D-01, -1.5D+00, -8.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.331742 1 Li s 65 1.388851 5 Li s + 123 1.320968 7 Li s 1 -1.278861 1 Li s + 2 1.065408 1 Li s 102 -1.020226 6 Li s + 27 -0.833680 1 Li dyy 98 0.823776 6 Li s + 24 -0.769529 1 Li dxx 29 -0.768340 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420983D+00 + MO Center= 1.4D-01, -1.4D+00, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.711681 6 Li s 6 2.571196 1 Li s + 89 -1.212090 6 Li s 90 1.082363 6 Li s + 1 -0.847787 1 Li s 106 -0.726214 6 Li dxx + 111 -0.719782 6 Li dzz 102 0.679498 6 Li s + 27 -0.672665 1 Li dyy 2 0.661534 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.039791D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642775 3 H s 148 -1.643547 8 H s + 47 0.935701 3 H px 49 0.933810 3 H pz + 154 0.935112 8 H px 156 0.933208 8 H pz + 44 -0.822247 3 H px 46 -0.820586 3 H pz + 151 -0.821517 8 H px 153 -0.819843 8 H pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.755 0.899 0.712 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.981 0.739 0.898 0.987 0.932 0.900 0.898 0.775 0.747 0.618 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 19 22 26 28 24 25 30 31 + overlap 0.685 0.705 0.559 0.698 0.806 0.988 0.911 0.600 0.735 0.494 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 29 33 36 34 35 38 39 32 37 40 + overlap 0.635 0.710 0.842 0.857 0.844 0.692 0.798 0.714 0.708 0.957 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.905 0.911 0.785 0.795 0.890 0.826 0.968 0.823 0.972 0.918 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 50 53 52 54 56 55 59 57 58 60 + overlap 0.937 0.884 0.900 0.894 0.866 0.962 0.804 0.971 0.955 0.788 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 66 67 68 69 70 + overlap 0.972 0.961 0.956 0.964 0.938 0.972 0.992 0.995 0.951 0.942 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 77 76 78 79 80 + overlap 0.980 0.735 0.738 0.994 0.983 0.960 0.941 0.960 0.954 0.881 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 82 81 85 83 87 84 88 89 86 91 + overlap 0.803 0.712 0.871 0.963 0.689 0.627 0.981 0.632 0.989 0.594 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 90 93 94 95 96 97 99 98 100 + overlap 0.991 0.713 0.649 0.988 0.987 0.991 0.991 0.904 0.989 0.909 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.994 0.996 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 116 119 118 120 + overlap 0.995 0.954 0.843 0.877 0.900 0.664 0.821 0.734 0.730 0.880 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 117 125 122 124 123 126 127 128 129 130 + overlap 0.780 0.731 0.816 0.950 0.952 0.747 0.994 0.993 0.976 0.993 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 135 134 136 137 138 139 140 + overlap 0.991 0.988 0.926 0.918 0.985 0.986 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 1.000 0.996 1.000 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7549 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.56093503 y = -1.97063667 z = -0.55771351 + + moments of inertia (a.u.) + ------------------ + 625.163606148078 -57.408852725251 216.223365923331 + -57.408852725251 743.247055799194 -56.254694692355 + 216.223365923331 -56.254694692355 612.795063694257 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.384948 4.746890 1.599943 -5.961885 + 1 0 1 0 -2.481927 10.292442 7.387844 -20.162214 + 1 0 0 1 0.403616 4.710521 1.615271 -5.922176 + + 2 2 0 0 3.704648 -96.150976 -68.791919 168.647543 + 2 1 1 0 -0.428078 -32.318852 -23.112460 55.003233 + 2 1 0 1 -17.735870 37.111406 35.311174 -90.158451 + 2 0 2 0 -10.060078 -139.274404 -124.746990 253.961316 + 2 0 1 1 -0.592169 -32.224060 -23.218047 54.849938 + 2 0 0 2 4.842542 -98.441771 -70.764805 174.049119 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -2.167290 -2.959904 -2.158244 -0.000065 0.000112 0.000194 + 2 h -2.111183 -2.692136 2.071172 -0.000124 -0.000241 -0.000362 + 3 h 0.972187 8.637910 1.009329 0.000095 0.000009 0.000091 + 4 h 2.103907 -2.670381 -2.158387 0.000178 -0.000222 -0.000492 + 5 li 3.110262 -2.687223 -5.896765 0.000170 0.000064 -0.000176 + 6 li 1.855676 -2.389508 1.851553 -0.000150 0.000182 0.000562 + 7 li -5.802973 -2.715507 3.215005 -0.000003 0.000082 0.000280 + 8 h 2.086178 8.818817 2.121063 -0.000102 0.000015 -0.000098 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -29.70887628 -1.5D-04 0.00056 0.00022 0.06442 0.13701 227.6 + ok + + Restricting overall step due to uphill motion. alpha= 0.90 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -210840,7 +330225,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -210852,1958 +330237,3184 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3068.0 - Time prior to 1st pass: 3068.0 + Time after variat. SCF: 227.8 + Time prior to 1st pass: 227.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7088410085 -4.53D+01 2.20D-04 4.39D-05 3071.7 - 1.22D-04 4.12D-05 - d= 0,ls=0.0,diis 2 -29.7088897225 -4.87D-05 3.14D-04 6.88D-06 3075.2 - 4.55D-05 3.81D-06 - d= 0,ls=0.0,diis 3 -29.7087856846 1.04D-04 3.17D-04 3.78D-05 3078.8 - 2.57D-05 1.25D-05 - d= 0,ls=0.0,diis 4 -29.7088873996 -1.02D-04 8.47D-05 5.97D-06 3082.3 - 1.41D-05 2.27D-06 - d= 0,ls=0.0,diis 5 -29.7089040737 -1.67D-05 2.37D-05 1.41D-07 3085.7 - 4.17D-06 5.52D-08 - d= 0,ls=0.0,diis 6 -29.7089043931 -3.19D-07 1.21D-05 2.64D-08 3089.2 - 2.45D-06 1.83D-08 - d= 0,ls=0.0,diis 7 -29.7089044452 -5.21D-08 4.90D-06 2.47D-09 3092.8 - 6.51D-07 1.11D-09 + d= 0,ls=0.0,diis 1 -29.7088443084 -4.53D+01 3.66D-04 5.18D-05 228.0 + 1.49D-04 5.61D-05 + d= 0,ls=0.0,diis 2 -29.7088862413 -4.19D-05 4.12D-04 1.60D-05 228.2 + 6.47D-05 9.17D-06 + d= 0,ls=0.0,diis 3 -29.7088455634 4.07D-05 3.66D-04 2.28D-05 228.4 + 3.20D-05 8.82D-06 + d= 0,ls=0.0,diis 4 -29.7088255299 2.00D-05 2.01D-04 2.89D-05 228.7 + 1.96D-05 9.74D-06 + d= 0,ls=0.0,diis 5 -29.7089124469 -8.69D-05 1.86D-05 1.86D-07 228.9 + 5.24D-06 6.88D-08 + d= 0,ls=0.0,diis 6 -29.7089126901 -2.43D-07 1.82D-05 4.76D-08 229.1 + 2.11D-06 1.71D-08 + d= 0,ls=0.0,diis 7 -29.7089127946 -1.05D-07 6.73D-06 5.29D-09 229.3 + 1.18D-06 1.86D-09 - Total DFT energy = -29.708904445215 - One electron energy = -69.901756777372 - Coulomb energy = 30.474435114597 - Exchange-Corr. energy = -5.828457029808 - Nuclear repulsion energy = 15.546874247367 + Total DFT energy = -29.708912794647 + One electron energy = -69.899693226435 + Coulomb energy = 30.478634918182 + Exchange-Corr. energy = -5.830096513761 + Nuclear repulsion energy = 15.542242027367 - Numeric. integr. density = 15.000000906260 + Numeric. integr. density = 14.999998200172 - Total iterative time = 24.8s + Total iterative time = 1.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782603D+00 + Vector 1 Occ=1.000000D+00 E=-1.782245D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587453 7 Li s 119 0.434958 7 Li s + 123 0.087166 7 Li s 131 -0.062997 7 Li s + 33 0.051720 2 H s 141 -0.043805 7 Li dxx + 146 -0.038901 7 Li dzz 144 -0.036488 7 Li dyy + 98 -0.027520 6 Li s 32 0.025992 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781406D+00 MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587465 5 Li s 61 0.434978 5 Li s + 60 0.587462 5 Li s 61 0.435051 5 Li s + 65 0.087107 5 Li s 73 -0.061436 5 Li s + 53 0.049140 4 H s 88 -0.043840 5 Li dzz + 83 -0.038657 5 Li dxx 86 -0.036214 5 Li dyy + 98 -0.027144 6 Li s 52 0.025898 4 H s - Vector 2 Occ=1.000000D+00 E=-1.780946D+00 - MO Center= -3.1D+00, -1.4D+00, 1.6D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771833D+00 + MO Center= 9.9D-01, -1.3D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587432 7 Li s 119 0.435161 7 Li s + 89 0.587483 6 Li s 90 0.434251 6 Li s + 94 0.074352 6 Li s 33 0.046260 2 H s + 112 -0.044925 6 Li dxx 117 -0.044954 6 Li dzz + 53 0.044383 4 H s 115 -0.036984 6 Li dyy + 102 -0.032226 6 Li s - Vector 3 Occ=1.000000D+00 E=-1.772022D+00 - MO Center= 9.3D-01, -8.6D-01, 9.2D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751899D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587475 6 Li s 90 0.434409 6 Li s + 1 0.588279 1 Li s 2 0.429754 1 Li s + 6 0.117628 1 Li s 29 -0.054076 1 Li dzz + 24 -0.053770 1 Li dxx 27 -0.045203 1 Li dyy + 14 -0.036022 1 Li s 98 -0.026043 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.752939D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.371079D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588267 1 Li s 2 0.429908 1 Li s + 41 0.247030 3 H s 148 0.247447 8 H s + 42 0.192487 3 H s 40 0.182166 3 H s + 149 0.183062 8 H s 147 0.181858 8 H s + 102 0.134039 6 Li s 73 -0.064473 5 Li s + 131 -0.062631 7 Li s 98 0.053474 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.423749D-01 - MO Center= 8.7D-01, 4.4D+00, 8.9D-01, r^2= 9.4D-01 + Vector 6 Occ=1.000000D+00 E=-2.919401D-01 + MO Center= -1.6D-01, -1.4D+00, 3.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246384 3 H s 148 0.246988 8 H s - 102 0.209893 6 Li s 42 0.198638 3 H s - 40 0.182287 3 H s 147 0.181727 8 H s - 149 0.180552 8 H s + 32 0.326628 2 H s 52 0.295559 4 H s + 94 0.230652 6 Li s 6 0.189972 1 Li s + 31 0.175095 2 H s 51 0.157170 4 H s + 30 0.119903 2 H s 102 -0.118525 6 Li s + 50 0.108068 4 H s 123 0.100744 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.905206D-01 - MO Center= -1.1D-01, -1.3D+00, -5.9D-02, r^2= 3.9D+00 + Vector 7 Occ=1.000000D+00 E=-2.651021D-01 + MO Center= 3.7D-02, -1.4D+00, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.309858 2 H s 52 0.301280 4 H s - 94 0.236880 6 Li s 6 0.193017 1 Li s - 31 0.168456 2 H s 51 0.163898 4 H s + 52 -0.341798 4 H s 32 0.312836 2 H s + 51 -0.193335 4 H s 31 0.178531 2 H s + 73 0.157565 5 Li s 131 -0.157871 7 Li s + 65 -0.148936 5 Li s 123 0.140849 7 Li s + 50 -0.127351 4 H s 30 0.117084 2 H s - Vector 7 Occ=1.000000D+00 E=-2.641629D-01 - MO Center= -6.6D-02, -1.3D+00, -1.2D-01, r^2= 4.7D+00 + Vector 8 Occ=1.000000D+00 E=-1.615528D-01 + MO Center= -1.6D+00, -1.5D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.329995 4 H s 32 0.324284 2 H s - 51 -0.187486 4 H s 31 0.183997 2 H s + 102 0.282479 6 Li s 10 -0.255964 1 Li s + 123 -0.230670 7 Li s 6 -0.228005 1 Li s + 65 -0.228153 5 Li s 127 -0.220923 7 Li s + 69 -0.209725 5 Li s 98 0.162866 6 Li s + 7 0.157064 1 Li px 9 0.154821 1 Li pz - Vector 8 Occ=1.000000D+00 E=-1.613940D-01 - MO Center= -1.6D+00, -1.8D+00, -1.6D+00, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.472333D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.294633 6 Li s 10 -0.267087 1 Li s - 6 -0.231488 1 Li s 65 -0.226382 5 Li s - 123 -0.224162 7 Li s 69 -0.214451 5 Li s - 127 -0.213017 7 Li s 98 0.172411 6 Li s - 7 0.150451 1 Li px + 123 -0.329221 7 Li s 65 0.306258 5 Li s + 131 -0.303687 7 Li s 73 0.284418 5 Li s + 127 -0.237420 7 Li s 69 0.207245 5 Li s + 124 0.182448 7 Li px 68 -0.172523 5 Li pz + 33 0.169353 2 H s 53 -0.152225 4 H s - Vector 9 Occ=0.000000D+00 E=-1.470761D-01 - MO Center= -1.3D+00, -1.6D+00, -1.5D+00, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-1.324358D-01 + MO Center= 3.0D-01, -1.3D+00, 3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.325130 5 Li s 73 0.314958 5 Li s - 123 -0.304680 7 Li s 131 -0.303749 7 Li s - 69 0.247711 5 Li s 127 -0.222683 7 Li s - 68 -0.178489 5 Li pz 124 0.170711 7 Li px - 53 -0.158347 4 H s 33 0.155185 2 H s + 14 1.205994 1 Li s 102 -0.589437 6 Li s + 98 -0.541561 6 Li s 73 -0.406682 5 Li s + 131 -0.395103 7 Li s 10 0.387888 1 Li s + 69 -0.386298 5 Li s 127 -0.380397 7 Li s + 6 0.254248 1 Li s 94 -0.222879 6 Li s - Vector 10 Occ=0.000000D+00 E=-1.318320D-01 - MO Center= 5.4D-02, -1.1D+00, 2.0D-01, r^2= 2.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.207344D-01 + MO Center= -3.4D-01, -2.0D+00, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.165101 1 Li s 102 -0.535464 6 Li s - 98 -0.436554 6 Li s 131 -0.409008 7 Li s - 73 -0.405650 5 Li s 127 -0.395288 7 Li s - 69 -0.372020 5 Li s 10 0.356033 1 Li s - 6 0.268447 1 Li s 94 -0.231029 6 Li s + 98 0.526372 6 Li s 102 0.359237 6 Li s + 73 -0.315343 5 Li s 14 0.300561 1 Li s + 131 -0.279709 7 Li s 33 -0.264843 2 H s + 53 -0.264175 4 H s 100 -0.253782 6 Li py + 129 -0.163836 7 Li py 125 -0.159078 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.205653D-01 - MO Center= -1.6D-01, -2.0D+00, -2.1D-01, r^2= 1.6D+01 + Vector 12 Occ=0.000000D+00 E=-1.175391D-01 + MO Center= 5.3D-01, -9.5D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.611630 6 Li s 102 0.562524 6 Li s - 73 -0.297827 5 Li s 131 -0.277765 7 Li s - 53 -0.257419 4 H s 33 -0.235894 2 H s - 100 -0.230610 6 Li py 8 -0.170794 1 Li py - 71 -0.151869 5 Li py 129 -0.150222 7 Li py + 102 1.443011 6 Li s 73 -0.639422 5 Li s + 131 -0.459955 7 Li s 98 0.419644 6 Li s + 33 -0.266379 2 H s 94 0.251748 6 Li s + 101 0.236108 6 Li pz 10 0.210211 1 Li s + 14 -0.195452 1 Li s 103 -0.187741 6 Li px - Vector 12 Occ=0.000000D+00 E=-1.164742D-01 - MO Center= 3.8D-01, -6.6D-01, 4.3D-01, r^2= 1.9D+01 + Vector 13 Occ=0.000000D+00 E=-1.140072D-01 + MO Center= 2.6D-01, -1.3D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.326380 6 Li s 131 -0.532127 7 Li s - 73 -0.492467 5 Li s 94 0.308105 6 Li s - 10 0.290072 1 Li s 98 0.268578 6 Li s - 99 0.251271 6 Li px 101 0.244384 6 Li pz - 53 -0.201745 4 H s 33 -0.191120 2 H s + 131 -1.693154 7 Li s 73 1.609402 5 Li s + 15 -0.691045 1 Li px 17 0.686487 1 Li pz + 53 -0.437409 4 H s 33 0.382107 2 H s + 130 -0.353012 7 Li pz 70 0.341162 5 Li px + 99 0.332924 6 Li px 101 -0.299008 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.137457D-01 - MO Center= 1.3D-01, -9.8D-01, 1.3D-01, r^2= 2.5D+01 + Vector 14 Occ=0.000000D+00 E=-9.829102D-02 + MO Center= -7.5D-01, -1.5D+00, -8.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.705200 7 Li s 73 1.651743 5 Li s - 17 0.714398 1 Li pz 15 -0.704868 1 Li px - 33 0.410767 2 H s 53 -0.391058 4 H s - 130 -0.332456 7 Li pz 70 0.330366 5 Li px - 101 -0.311434 6 Li pz 99 0.306647 6 Li px + 73 0.486715 5 Li s 131 -0.480487 7 Li s + 71 0.423540 5 Li py 129 -0.423689 7 Li py + 15 -0.214630 1 Li px 17 0.213992 1 Li pz + 133 -0.211265 7 Li py 67 0.208595 5 Li py + 125 -0.207203 7 Li py 75 0.203787 5 Li py - Vector 14 Occ=0.000000D+00 E=-9.804108D-02 - MO Center= -7.6D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 15 Occ=0.000000D+00 E=-8.656518D-02 + MO Center= 7.9D-01, -9.8D-01, 7.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.515772 7 Li s 73 0.480178 5 Li s - 71 0.402837 5 Li py 129 -0.399773 7 Li py - 17 0.262884 1 Li pz 15 -0.256753 1 Li px - 67 0.203458 5 Li py 125 -0.198163 7 Li py - 75 0.182732 5 Li py 133 -0.178774 7 Li py + 14 2.470204 1 Li s 102 -2.068204 6 Li s + 100 -0.912842 6 Li py 98 0.790223 6 Li s + 104 -0.674665 6 Li py 53 -0.587462 4 H s + 33 -0.576760 2 H s 43 0.545774 3 H s + 150 -0.510003 8 H s 12 0.422294 1 Li py - Vector 15 Occ=0.000000D+00 E=-8.519908D-02 - MO Center= 5.1D-01, -6.9D-01, 4.5D-01, r^2= 3.2D+01 + Vector 16 Occ=0.000000D+00 E=-8.398999D-02 + MO Center= 2.7D-01, -9.6D-01, 3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.832623 1 Li s 102 -1.234203 6 Li s - 53 -0.961211 4 H s 33 -0.917775 2 H s - 100 -0.825984 6 Li py 43 0.721595 3 H s - 10 -0.645843 1 Li s 150 -0.620545 8 H s - 98 0.601444 6 Li s 104 -0.404678 6 Li py + 14 1.510747 1 Li s 73 -1.190106 5 Li s + 131 -1.180412 7 Li s 33 0.700053 2 H s + 53 0.622337 4 H s 128 -0.511830 7 Li px + 72 -0.480900 5 Li pz 132 -0.417748 7 Li px + 76 -0.405066 5 Li pz 70 -0.345147 5 Li px - Vector 16 Occ=0.000000D+00 E=-8.450889D-02 - MO Center= 4.7D-01, -6.5D-01, 3.9D-01, r^2= 3.2D+01 + Vector 17 Occ=0.000000D+00 E=-7.833191D-02 + MO Center= 8.4D-01, -1.2D+00, 7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.949367 1 Li s 73 -1.266782 5 Li s - 131 -1.255654 7 Li s 102 -0.861405 6 Li s - 98 0.848438 6 Li s 100 -0.546932 6 Li py - 16 0.502621 1 Li py 104 -0.447742 6 Li py - 12 0.401858 1 Li py 76 -0.395841 5 Li pz + 73 2.302223 5 Li s 131 -2.147777 7 Li s + 33 -1.787998 2 H s 53 1.791504 4 H s + 15 -1.068757 1 Li px 17 1.073443 1 Li pz + 101 0.745483 6 Li pz 99 -0.718093 6 Li px + 105 0.621251 6 Li pz 103 -0.583054 6 Li px - Vector 17 Occ=0.000000D+00 E=-7.853197D-02 - MO Center= 7.2D-01, -8.0D-01, 7.7D-01, r^2= 3.4D+01 + Vector 18 Occ=0.000000D+00 E=-7.642467D-02 + MO Center= -1.5D+00, -7.7D-01, -1.5D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.013029 7 Li s 73 1.966367 5 Li s - 33 -1.735103 2 H s 53 1.697684 4 H s - 15 -0.918435 1 Li px 17 0.896108 1 Li pz - 99 -0.713383 6 Li px 101 0.716778 6 Li pz - 103 -0.666968 6 Li px 105 0.659822 6 Li pz + 14 7.641295 1 Li s 102 -4.137137 6 Li s + 15 1.385501 1 Li px 17 1.235558 1 Li pz + 73 -1.217749 5 Li s 10 -0.983631 1 Li s + 131 -0.820954 7 Li s 127 -0.752329 7 Li s + 69 -0.712938 5 Li s 103 0.491313 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.689740D-02 - MO Center= -9.3D-01, -9.2D-01, -1.0D+00, r^2= 4.3D+01 + Vector 19 Occ=0.000000D+00 E=-7.157066D-02 + MO Center= -3.6D-01, -1.2D+00, -2.6D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.920901 1 Li s 102 -3.175435 6 Li s - 17 1.103203 1 Li pz 15 1.027915 1 Li px - 131 -0.947797 7 Li s 10 -0.790231 1 Li s - 73 -0.723450 5 Li s 69 -0.658430 5 Li s - 104 0.633391 6 Li py 127 -0.618410 7 Li s + 102 4.443873 6 Li s 73 -1.531878 5 Li s + 131 -1.512181 7 Li s 14 -1.347437 1 Li s + 98 -0.968866 6 Li s 103 -0.639833 6 Li px + 105 -0.616128 6 Li pz 133 0.515736 7 Li py + 75 0.497449 5 Li py 12 -0.486349 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.206188D-02 - MO Center= 5.4D-01, 3.4D-01, 5.8D-01, r^2= 4.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.946248D-02 + MO Center= -6.5D-01, -1.8D+00, -5.7D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.457918 6 Li s 73 -1.600327 5 Li s - 98 -1.419574 6 Li s 131 -1.415647 7 Li s - 14 -1.073046 1 Li s 150 0.651689 8 H s - 53 0.611243 4 H s 33 0.601915 2 H s - 103 -0.505657 6 Li px 105 -0.492243 6 Li pz + 14 4.119246 1 Li s 73 -3.347612 5 Li s + 131 -3.154888 7 Li s 102 2.834329 6 Li s + 10 -1.035691 1 Li s 15 0.908459 1 Li px + 33 -0.911143 2 H s 53 -0.888320 4 H s + 17 0.788507 1 Li pz 76 -0.648912 5 Li pz - Vector 20 Occ=0.000000D+00 E=-6.987574D-02 - MO Center= -1.0D-01, -1.6D+00, -5.2D-01, r^2= 6.1D+01 + Vector 21 Occ=0.000000D+00 E=-6.788204D-02 + MO Center= -5.9D-02, -1.1D+00, 1.8D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.257304 5 Li s 10 1.132532 1 Li s - 102 -1.026440 6 Li s 150 0.961576 8 H s - 43 -0.953018 3 H s 98 -0.868684 6 Li s - 69 -0.857059 5 Li s 131 0.810996 7 Li s - 127 -0.804957 7 Li s 105 0.582215 6 Li pz + 14 3.693386 1 Li s 102 -2.775205 6 Li s + 131 -2.433403 7 Li s 10 -1.630624 1 Li s + 98 1.464085 6 Li s 127 1.044301 7 Li s + 17 0.980550 1 Li pz 33 -0.839654 2 H s + 150 -0.705372 8 H s 43 0.686853 3 H s - Vector 21 Occ=0.000000D+00 E=-6.889672D-02 - MO Center= -7.0D-01, -1.8D+00, -8.0D-01, r^2= 4.8D+01 + Vector 22 Occ=0.000000D+00 E=-6.675023D-02 + MO Center= -1.4D+00, -1.1D+00, -3.0D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.744665 1 Li s 73 -2.726681 5 Li s - 131 -2.701820 7 Li s 15 1.121510 1 Li px - 17 1.095573 1 Li pz 10 -0.790494 1 Li s - 33 -0.619773 2 H s 53 -0.620941 4 H s - 104 0.553088 6 Li py 98 -0.441622 6 Li s + 73 7.071601 5 Li s 131 -6.882651 7 Li s + 15 -2.159689 1 Li px 17 2.014763 1 Li pz + 74 -1.118997 5 Li px 134 1.088265 7 Li pz + 69 -1.074726 5 Li s 127 0.770956 7 Li s + 132 -0.633255 7 Li px 53 0.605749 4 H s - Vector 22 Occ=0.000000D+00 E=-6.672521D-02 - MO Center= -2.6D+00, -1.4D+00, -2.2D+00, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-6.401632D-02 + MO Center= -1.4D+00, -2.9D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.035178 7 Li s 73 5.764052 5 Li s - 17 1.700589 1 Li pz 15 -1.609364 1 Li px - 127 1.026639 7 Li s 69 -0.965641 5 Li s - 134 0.926544 7 Li pz 74 -0.897521 5 Li px - 33 -0.493936 2 H s 103 -0.475598 6 Li px + 14 3.574361 1 Li s 102 -3.102305 6 Li s + 16 2.396778 1 Li py 98 -2.054035 6 Li s + 33 0.958599 2 H s 53 0.915488 4 H s + 75 -0.900345 5 Li py 133 -0.885755 7 Li py + 43 0.757448 3 H s 150 -0.632045 8 H s - Vector 23 Occ=0.000000D+00 E=-6.421930D-02 - MO Center= -1.4D+00, -1.4D+00, -1.4D+00, r^2= 4.3D+01 + Vector 24 Occ=0.000000D+00 E=-6.183983D-02 + MO Center= -6.8D-01, -1.3D+00, -2.3D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.229897 1 Li py 98 -1.671889 6 Li s - 53 0.886934 4 H s 133 -0.881093 7 Li py - 75 -0.864826 5 Li py 33 0.854674 2 H s - 43 0.792399 3 H s 150 -0.674371 8 H s - 71 -0.572031 5 Li py 129 -0.571231 7 Li py + 73 6.294878 5 Li s 131 -6.241270 7 Li s + 15 -2.009630 1 Li px 17 1.790786 1 Li pz + 103 -1.544892 6 Li px 105 1.502280 6 Li pz + 76 1.338259 5 Li pz 132 -1.325221 7 Li px + 13 -1.063938 1 Li pz 11 1.000252 1 Li px - Vector 24 Occ=0.000000D+00 E=-6.186433D-02 - MO Center= -4.7D-01, -1.1D+00, -5.3D-01, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-6.001419D-02 + MO Center= -2.0D+00, -1.8D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.957843 7 Li s 73 4.663052 5 Li s - 105 1.544486 6 Li pz 103 -1.493002 6 Li px - 17 1.294404 1 Li pz 132 -1.181281 7 Li px - 15 -1.137987 1 Li px 76 1.103291 5 Li pz - 11 1.029575 1 Li px 13 -1.003484 1 Li pz + 14 5.146115 1 Li s 102 -4.037783 6 Li s + 17 1.878407 1 Li pz 10 1.754252 1 Li s + 15 1.678673 1 Li px 131 -1.084513 7 Li s + 69 -0.876226 5 Li s 98 0.824966 6 Li s + 132 -0.771947 7 Li px 127 -0.758672 7 Li s - Vector 25 Occ=0.000000D+00 E=-6.048736D-02 - MO Center= -2.4D+00, -2.0D+00, -2.2D+00, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-5.531087D-02 + MO Center= -6.9D-01, -1.7D+00, -7.6D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.436087 1 Li s 102 -2.589778 6 Li s - 10 2.011366 1 Li s 15 1.479766 1 Li px - 17 1.424277 1 Li pz 127 -0.888289 7 Li s - 69 -0.830562 5 Li s 76 -0.735932 5 Li pz - 132 -0.656753 7 Li px 73 -0.609467 5 Li s + 73 1.393753 5 Li s 131 -1.262971 7 Li s + 75 1.130656 5 Li py 133 -1.108915 7 Li py + 102 -0.865541 6 Li s 14 0.737734 1 Li s + 17 0.545171 1 Li pz 134 0.446632 7 Li pz + 74 -0.441597 5 Li px 15 -0.318896 1 Li px - Vector 26 Occ=0.000000D+00 E=-5.536019D-02 - MO Center= -4.6D-01, -2.3D+00, -6.2D-01, r^2= 7.0D+01 + Vector 27 Occ=0.000000D+00 E=-5.454909D-02 + MO Center= 1.7D+00, 5.2D-01, 1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.762801 7 Li s 73 2.747513 5 Li s - 75 -1.044561 5 Li py 133 0.979555 7 Li py - 127 -0.861132 7 Li s 103 -0.848543 6 Li px - 105 0.843527 6 Li pz 76 0.820203 5 Li pz - 132 -0.816050 7 Li px 69 0.803349 5 Li s + 102 18.583585 6 Li s 14 -14.662049 1 Li s + 105 -3.548441 6 Li pz 103 -3.377167 6 Li px + 98 3.269102 6 Li s 10 -2.489021 1 Li s + 17 -2.478522 1 Li pz 15 -2.390631 1 Li px + 73 -2.371812 5 Li s 150 2.083925 8 H s - Vector 27 Occ=0.000000D+00 E=-5.223843D-02 - MO Center= 2.1D+00, 5.3D-01, 2.2D+00, r^2= 4.4D+01 + Vector 28 Occ=0.000000D+00 E=-5.168484D-02 + MO Center= 2.1D-01, -1.4D+00, 1.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.550182 6 Li s 73 -3.099041 5 Li s - 131 -2.752240 7 Li s 105 -2.029090 6 Li pz - 150 1.966707 8 H s 103 -1.929554 6 Li px - 14 -1.861892 1 Li s 43 -1.765746 3 H s - 98 1.607477 6 Li s 10 -1.253519 1 Li s + 131 -12.275597 7 Li s 73 11.504038 5 Li s + 103 -3.585221 6 Li px 132 -3.580420 7 Li px + 76 3.455604 5 Li pz 105 3.381507 6 Li pz + 127 -2.537764 7 Li s 69 2.494426 5 Li s + 11 -1.800236 1 Li px 13 1.798390 1 Li pz - Vector 28 Occ=0.000000D+00 E=-5.157033D-02 - MO Center= 3.5D-02, -8.1D-01, 4.5D-02, r^2= 7.0D+01 + Vector 29 Occ=0.000000D+00 E=-4.551174D-02 + MO Center= 5.5D-02, -1.8D+00, 6.4D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.014840 7 Li s 73 9.892842 5 Li s - 103 -3.484888 6 Li px 105 3.451200 6 Li pz - 132 -3.290190 7 Li px 76 3.250324 5 Li pz - 127 -2.061962 7 Li s 69 1.956819 5 Li s - 13 1.468617 1 Li pz 11 -1.454401 1 Li px + 14 27.511848 1 Li s 102 -22.377617 6 Li s + 98 -4.223272 6 Li s 17 3.760045 1 Li pz + 15 3.523825 1 Li px 103 3.490251 6 Li px + 105 3.363782 6 Li pz 10 2.576676 1 Li s + 131 -2.586494 7 Li s 104 2.560218 6 Li py - Vector 29 Occ=0.000000D+00 E=-4.431957D-02 - MO Center= -1.3D+00, 4.4D-01, -1.3D+00, r^2= 5.7D+01 + Vector 30 Occ=0.000000D+00 E=-4.229372D-02 + MO Center= -1.5D+00, -1.6D+00, -1.4D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.898001 1 Li s 102 -21.812548 6 Li s - 15 4.824186 1 Li px 17 4.653866 1 Li pz - 73 -4.563769 5 Li s 131 -4.315813 7 Li s - 16 3.720811 1 Li py 103 3.642653 6 Li px - 105 3.513038 6 Li pz 43 -2.568615 3 H s + 14 25.731932 1 Li s 131 -13.767838 7 Li s + 73 -11.109422 5 Li s 134 3.866279 7 Li pz + 74 3.480499 5 Li px 98 1.534641 6 Li s + 10 1.430472 1 Li s 132 -1.130003 7 Li px + 16 1.039754 1 Li py 102 -0.983547 6 Li s - Vector 30 Occ=0.000000D+00 E=-4.315130D-02 - MO Center= -1.1D+00, -1.3D+00, -1.2D+00, r^2= 7.4D+01 + Vector 31 Occ=0.000000D+00 E=-4.012502D-02 + MO Center= 3.2D-01, -9.6D-01, 4.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.274467 1 Li s 102 -28.727887 6 Li s - 73 -10.717717 5 Li s 131 -9.813612 7 Li s - 103 4.509653 6 Li px 105 4.492835 6 Li pz - 15 4.177896 1 Li px 10 3.760977 1 Li s - 17 3.422297 1 Li pz 74 3.437203 5 Li px + 14 37.165297 1 Li s 131 -15.233708 7 Li s + 73 -13.427630 5 Li s 102 -8.576490 6 Li s + 17 5.209973 1 Li pz 15 4.533290 1 Li px + 132 -3.913861 7 Li px 76 -3.674098 5 Li pz + 10 2.991463 1 Li s 105 2.201833 6 Li pz - Vector 31 Occ=0.000000D+00 E=-4.099313D-02 - MO Center= 1.8D-01, -2.0D+00, 9.4D-02, r^2= 5.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.577373D-02 + MO Center= -9.1D-01, -1.3D+00, -9.5D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.505356 6 Li s 14 -14.234168 1 Li s - 131 -6.636330 7 Li s 73 -5.761981 5 Li s - 98 5.047122 6 Li s 15 -4.801958 1 Li px - 17 -4.484827 1 Li pz 103 -4.157361 6 Li px - 105 -3.997072 6 Li pz 104 -3.176810 6 Li py + 14 19.639704 1 Li s 102 -13.664844 6 Li s + 131 -3.389655 7 Li s 17 3.008703 1 Li pz + 16 -2.856723 1 Li py 75 2.479857 5 Li py + 133 2.491061 7 Li py 15 2.387248 1 Li px + 73 -2.236404 5 Li s 98 -2.100193 6 Li s - Vector 32 Occ=0.000000D+00 E=-3.942430D-02 - MO Center= -9.8D-02, -1.8D-01, -2.2D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-3.458807D-02 + MO Center= -2.5D+00, -1.8D+00, -1.6D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.897008 6 Li s 131 -11.717400 7 Li s - 73 -11.347002 5 Li s 14 6.760534 1 Li s - 76 -3.352078 5 Li pz 132 -3.355602 7 Li px - 105 -1.722555 6 Li pz 10 1.702430 1 Li s - 103 -1.671325 6 Li px 16 1.617002 1 Li py + 73 77.501248 5 Li s 131 -77.694130 7 Li s + 15 -35.485221 1 Li px 17 33.867944 1 Li pz + 74 -12.426045 5 Li px 134 12.221225 7 Li pz + 132 -9.302888 7 Li px 76 8.985423 5 Li pz + 14 -8.195226 1 Li s 102 8.180388 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.600489D-02 - MO Center= -5.4D-01, -2.2D+00, -5.5D-01, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.443383D-02 + MO Center= -1.1D+00, -4.8D-01, -1.9D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -15.002970 5 Li s 14 14.216441 1 Li s - 102 8.126251 6 Li s 131 -7.364589 7 Li s - 76 -3.350457 5 Li pz 16 -2.774402 1 Li py - 15 2.616959 1 Li px 132 -2.492051 7 Li px - 75 2.283671 5 Li py 74 2.093816 5 Li px + 102 28.942375 6 Li s 73 -24.905503 5 Li s + 14 -22.385925 1 Li s 131 17.584063 7 Li s + 17 -13.822747 1 Li pz 15 5.444554 1 Li px + 105 -4.971210 6 Li pz 76 -4.051032 5 Li pz + 134 -3.485584 7 Li pz 74 3.355716 5 Li px - Vector 34 Occ=0.000000D+00 E=-3.524034D-02 - MO Center= -1.8D+00, -2.6D+00, -1.6D+00, r^2= 8.3D+01 + Vector 35 Occ=0.000000D+00 E=-3.379103D-02 + MO Center= 1.5D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -83.565456 7 Li s 73 79.398470 5 Li s - 17 37.479290 1 Li pz 15 -36.449536 1 Li px - 134 13.162914 7 Li pz 74 -12.485544 5 Li px - 132 -9.887218 7 Li px 76 9.516444 5 Li pz - 14 4.199713 1 Li s 105 3.572190 6 Li pz + 73 9.190875 5 Li s 131 -8.635730 7 Li s + 15 -4.758819 1 Li px 17 4.712182 1 Li pz + 33 2.506712 2 H s 53 -2.361342 4 H s + 103 -1.625497 6 Li px 13 -1.611883 1 Li pz + 11 1.571715 1 Li px 105 1.385350 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.433201D-02 - MO Center= 1.2D+00, -8.7D-01, 7.7D-01, r^2= 6.8D+01 + Vector 36 Occ=0.000000D+00 E=-3.126053D-02 + MO Center= -1.0D+00, -1.5D+00, -5.8D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.674300 5 Li s 131 -2.659005 7 Li s - 53 2.557359 4 H s 33 -2.426720 2 H s - 76 1.998116 5 Li pz 11 -1.814387 1 Li px - 13 1.797583 1 Li pz 14 -1.735771 1 Li s - 74 -1.446996 5 Li px 132 -1.348510 7 Li px + 14 40.428400 1 Li s 131 -32.414883 7 Li s + 73 -24.829419 5 Li s 102 17.466462 6 Li s + 134 7.278120 7 Li pz 132 -6.159410 7 Li px + 76 -5.737244 5 Li pz 74 5.569952 5 Li px + 105 -3.118170 6 Li pz 103 -2.833467 6 Li px - Vector 36 Occ=0.000000D+00 E=-3.173550D-02 - MO Center= -1.1D+00, -1.7D+00, -7.8D-01, r^2= 9.7D+01 + Vector 37 Occ=0.000000D+00 E=-2.905267D-02 + MO Center= -4.9D-02, -1.3D+00, -2.7D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.276238 1 Li s 131 -28.133591 7 Li s - 73 -26.339462 5 Li s 102 16.765047 6 Li s - 134 6.417144 7 Li pz 74 5.977165 5 Li px - 132 -5.750582 7 Li px 76 -5.592796 5 Li pz - 105 -2.812123 6 Li pz 103 -2.718669 6 Li px + 73 63.599278 5 Li s 131 -60.854453 7 Li s + 17 35.019026 1 Li pz 15 -33.458169 1 Li px + 74 -14.016860 5 Li px 134 13.726011 7 Li pz + 103 4.773238 6 Li px 76 4.287352 5 Li pz + 102 -3.752528 6 Li s 132 -3.503191 7 Li px - Vector 37 Occ=0.000000D+00 E=-3.035582D-02 - MO Center= -2.8D-01, -1.0D+00, -2.4D-01, r^2= 9.3D+01 + Vector 38 Occ=0.000000D+00 E=-2.806692D-02 + MO Center= 1.9D+00, -6.2D-01, 1.8D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -45.902948 7 Li s 73 45.194101 5 Li s - 17 26.540329 1 Li pz 15 -26.252867 1 Li px - 134 10.681363 7 Li pz 74 -10.545999 5 Li px - 105 -4.423985 6 Li pz 103 4.386757 6 Li px - 133 3.355760 7 Li py 75 -3.268790 5 Li py + 102 29.572453 6 Li s 14 -23.920244 1 Li s + 131 -9.627689 7 Li s 15 -7.090426 1 Li px + 105 -6.331770 6 Li pz 98 -5.850196 6 Li s + 103 -5.574260 6 Li px 33 5.504326 2 H s + 53 5.402980 4 H s 73 4.344588 5 Li s - Vector 38 Occ=0.000000D+00 E=-2.772597D-02 - MO Center= 1.5D+00, -8.0D-01, 1.5D+00, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-2.528626D-02 + MO Center= 1.6D-01, -9.8D-01, 2.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.854843 6 Li s 131 -7.167711 7 Li s - 98 -6.633518 6 Li s 73 -6.463337 5 Li s - 33 5.784436 2 H s 53 5.770241 4 H s - 14 -5.379781 1 Li s 103 -4.311939 6 Li px - 105 -4.313402 6 Li pz 69 -2.445132 5 Li s + 14 26.291111 1 Li s 73 -13.733167 5 Li s + 131 -8.319706 7 Li s 10 -7.071849 1 Li s + 15 4.125596 1 Li px 102 -3.671160 6 Li s + 98 3.369035 6 Li s 74 2.987074 5 Li px + 76 -2.901083 5 Li pz 132 -2.557399 7 Li px - Vector 39 Occ=0.000000D+00 E=-2.668366D-02 - MO Center= 3.6D-01, -1.1D+00, 3.4D-01, r^2= 6.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.586096D-02 + MO Center= -5.0D-01, -1.2D+00, -8.1D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.066678 1 Li s 102 -12.939080 6 Li s - 131 -11.522995 7 Li s 73 -9.916308 5 Li s - 10 -6.867114 1 Li s 17 3.977918 1 Li pz - 98 3.307025 6 Li s 15 3.180642 1 Li px - 103 2.836861 6 Li px 134 2.775520 7 Li pz + 69 7.178345 5 Li s 127 -7.048040 7 Li s + 11 -4.696806 1 Li px 13 4.664366 1 Li pz + 70 -3.040532 5 Li px 130 3.032727 7 Li pz + 73 -2.705528 5 Li s 72 2.598421 5 Li pz + 128 -2.512384 7 Li px 76 -1.982736 5 Li pz - Vector 40 Occ=0.000000D+00 E=-1.637198D-02 - MO Center= -8.7D-01, -1.0D+00, -5.8D-01, r^2= 7.9D+01 + Vector 41 Occ=0.000000D+00 E=-1.021572D-02 + MO Center= 4.7D-01, 1.5D-01, 5.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.050823 7 Li s 69 6.745861 5 Li s - 13 4.567603 1 Li pz 11 -4.477101 1 Li px - 131 4.467945 7 Li s 73 -4.044923 5 Li s - 130 2.906088 7 Li pz 70 -2.758681 5 Li px - 128 -2.636386 7 Li px 72 2.589780 5 Li pz + 102 12.748640 6 Li s 73 -11.510838 5 Li s + 131 -11.054317 7 Li s 14 10.011000 1 Li s + 98 3.750930 6 Li s 10 -3.639703 1 Li s + 103 -2.732876 6 Li px 76 -2.641512 5 Li pz + 132 -2.624685 7 Li px 105 -2.594076 6 Li pz - Vector 41 Occ=0.000000D+00 E=-7.835121D-03 - MO Center= 2.0D-01, -7.1D-01, 2.2D-01, r^2= 4.7D+01 + Vector 42 Occ=0.000000D+00 E= 3.688354D-03 + MO Center= 4.9D-02, -8.1D-01, 2.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.152667 1 Li s 131 -9.961266 7 Li s - 73 -9.730219 5 Li s 102 9.218933 6 Li s - 98 4.776922 6 Li s 10 -3.572005 1 Li s - 76 -2.444500 5 Li pz 53 -2.406351 4 H s - 132 -2.413532 7 Li px 33 -2.375762 2 H s + 102 10.450316 6 Li s 14 -9.010796 1 Li s + 103 -1.849234 6 Li px 105 -1.789980 6 Li pz + 15 -1.440050 1 Li px 17 -1.339959 1 Li pz + 150 -1.113587 8 H s 69 -1.004295 5 Li s + 127 -1.008990 7 Li s 100 -0.981700 6 Li py - Vector 42 Occ=0.000000D+00 E= 4.064131D-03 - MO Center= 5.9D-04, -1.1D+00, 2.3D-02, r^2= 3.7D+01 + Vector 43 Occ=0.000000D+00 E= 7.543425D-03 + MO Center= 3.6D-01, -1.4D-01, 3.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.472665 1 Li s 102 -5.460708 6 Li s - 98 -2.382988 6 Li s 69 1.322948 5 Li s - 17 1.259852 1 Li pz 127 1.181724 7 Li s - 103 1.154202 6 Li px 100 1.131774 6 Li py - 105 1.106901 6 Li pz 15 1.076657 1 Li px + 102 17.837456 6 Li s 14 -6.789365 1 Li s + 131 -5.026533 7 Li s 73 -4.440967 5 Li s + 98 3.323584 6 Li s 127 -3.197159 7 Li s + 69 -3.153774 5 Li s 103 -3.120191 6 Li px + 105 -2.996766 6 Li pz 99 -2.190129 6 Li px - Vector 43 Occ=0.000000D+00 E= 9.435026D-03 - MO Center= -8.6D-01, -7.6D-01, -1.0D+00, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.451685D-03 + MO Center= -1.7D-01, -1.0D+00, -1.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.657180 6 Li s 14 -7.906812 1 Li s - 98 -7.210078 6 Li s 33 2.833418 2 H s - 53 2.789600 4 H s 103 -2.041634 6 Li px - 105 -1.992182 6 Li pz 131 -1.813969 7 Li s - 72 1.744795 5 Li pz 128 1.696570 7 Li px + 102 21.873626 6 Li s 14 -9.149894 1 Li s + 98 -6.996623 6 Li s 131 -5.724905 7 Li s + 73 -4.654408 5 Li s 105 -3.703673 6 Li pz + 33 3.608192 2 H s 103 -3.556704 6 Li px + 53 3.293960 4 H s 76 -2.148165 5 Li pz - Vector 44 Occ=0.000000D+00 E= 1.427648D-02 - MO Center= -8.7D-01, -1.3D+00, -9.1D-01, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.499997D-02 + MO Center= -5.8D-01, -1.3D+00, -6.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.648285 5 Li s 131 -17.556006 7 Li s - 17 12.456837 1 Li pz 15 -12.316865 1 Li px - 134 3.988808 7 Li pz 74 -3.962153 5 Li px - 103 3.050551 6 Li px 105 -2.930824 6 Li pz - 11 2.861102 1 Li px 13 -2.765722 1 Li pz + 131 23.914804 7 Li s 14 -20.827987 1 Li s + 17 -14.940654 1 Li pz 73 -11.475369 5 Li s + 15 9.299907 1 Li px 102 8.451626 6 Li s + 134 -4.990703 7 Li pz 103 -4.496833 6 Li px + 74 3.418633 5 Li px 13 3.281305 1 Li pz - Vector 45 Occ=0.000000D+00 E= 1.538992D-02 - MO Center= 1.6D-03, -9.5D-01, -1.9D-02, r^2= 4.3D+01 + Vector 46 Occ=0.000000D+00 E= 1.564615D-02 + MO Center= -2.5D-01, -1.2D+00, -1.5D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.034628 1 Li s 102 -17.376423 6 Li s - 131 -10.716124 7 Li s 73 -10.294456 5 Li s - 15 4.670749 1 Li px 17 4.642319 1 Li pz - 10 -4.381506 1 Li s 103 3.366810 6 Li px - 105 3.338354 6 Li pz 16 2.959139 1 Li py + 14 31.901745 1 Li s 73 -21.215169 5 Li s + 15 11.340345 1 Li px 102 -10.685974 6 Li s + 10 -4.260335 1 Li s 105 4.099820 6 Li pz + 74 3.762659 5 Li px 17 -3.518270 1 Li pz + 11 -2.847778 1 Li px 98 2.856055 6 Li s - Vector 46 Occ=0.000000D+00 E= 1.584699D-02 - MO Center= 7.5D-01, 1.3D+00, 4.4D-01, r^2= 4.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.638379D-02 + MO Center= -6.7D-01, -2.0D+00, -8.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.604210 6 Li s 131 -11.269708 7 Li s - 73 -11.181602 5 Li s 103 -4.592407 6 Li px - 105 -4.569161 6 Li pz 10 -4.290515 1 Li s - 98 3.217864 6 Li s 14 -2.790789 1 Li s - 76 -2.501788 5 Li pz 99 -2.495693 6 Li px + 71 1.485656 5 Li py 129 -1.469974 7 Li py + 73 -1.164455 5 Li s 15 1.148673 1 Li px + 17 -1.115702 1 Li pz 67 -0.986849 5 Li py + 125 0.959373 7 Li py 133 0.868125 7 Li py + 75 -0.849576 5 Li py 131 0.637448 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.615673D-02 - MO Center= -5.8D-01, -2.6D+00, -6.1D-01, r^2= 4.3D+01 + Vector 48 Occ=0.000000D+00 E= 2.596261D-02 + MO Center= -3.1D-01, -6.3D-01, -3.7D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.048012 1 Li s 73 -1.736776 5 Li s - 131 -1.655979 7 Li s 102 1.529675 6 Li s - 127 -1.507741 7 Li s 17 1.454471 1 Li pz - 129 1.383826 7 Li py 71 -1.376749 5 Li py - 105 -1.246750 6 Li pz 69 1.240430 5 Li s + 102 30.748033 6 Li s 14 -14.695903 1 Li s + 73 -8.272042 5 Li s 131 -8.269304 7 Li s + 98 -7.229582 6 Li s 10 6.185019 1 Li s + 103 -4.851777 6 Li px 105 -4.675762 6 Li pz + 17 -3.418528 1 Li pz 15 -3.344681 1 Li px - Vector 48 Occ=0.000000D+00 E= 2.615849D-02 - MO Center= -3.5D-01, -9.3D-01, -3.7D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.662480D-02 + MO Center= -5.3D-02, -2.1D+00, -1.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.075672 6 Li s 14 -16.170735 1 Li s - 73 -8.321543 5 Li s 131 -8.020431 7 Li s - 98 -7.652448 6 Li s 10 6.331472 1 Li s - 103 -4.797102 6 Li px 105 -4.799718 6 Li pz - 17 -3.469792 1 Li pz 15 -3.359477 1 Li px + 102 13.934666 6 Li s 14 -6.204693 1 Li s + 73 -4.304283 5 Li s 131 -3.573176 7 Li s + 103 -2.195660 6 Li px 105 -2.003584 6 Li pz + 10 1.988048 1 Li s 17 -1.758629 1 Li pz + 98 -1.760388 6 Li s 100 1.666733 6 Li py - Vector 49 Occ=0.000000D+00 E= 2.782797D-02 - MO Center= -4.7D-01, -1.3D+00, -6.6D-01, r^2= 3.7D+01 + Vector 50 Occ=0.000000D+00 E= 2.803288D-02 + MO Center= -6.8D-01, -1.3D+00, -4.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.827350 5 Li s 131 -10.701331 7 Li s - 17 7.544373 1 Li pz 102 -6.928151 6 Li s - 15 -6.140932 1 Li px 74 -3.474607 5 Li px - 134 3.106206 7 Li pz 14 2.697881 1 Li s - 127 2.423776 7 Li s 103 2.380643 6 Li px + 131 14.506894 7 Li s 73 -13.072914 5 Li s + 15 7.714629 1 Li px 17 -7.286459 1 Li pz + 134 -3.828298 7 Li pz 74 3.565235 5 Li px + 11 -2.496047 1 Li px 127 -2.384038 7 Li s + 102 -2.370604 6 Li s 13 2.332330 1 Li pz - Vector 50 Occ=0.000000D+00 E= 2.823781D-02 - MO Center= -1.6D-01, -1.4D+00, 8.6D-02, r^2= 3.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.792254D-02 + MO Center= -5.4D-01, -1.4D+00, -6.9D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.122732 6 Li s 131 -9.961003 7 Li s - 14 -5.164292 1 Li s 15 -4.112376 1 Li px - 105 -2.728225 6 Li pz 104 -1.736770 6 Li py - 134 1.738072 7 Li pz 103 -1.693656 6 Li px - 69 -1.569931 5 Li s 99 -1.518701 6 Li px + 73 37.955342 5 Li s 131 -37.396625 7 Li s + 17 15.685852 1 Li pz 15 -15.445808 1 Li px + 69 -9.925358 5 Li s 127 9.859779 7 Li s + 74 -6.064212 5 Li px 134 6.061995 7 Li pz + 13 -5.108846 1 Li pz 76 5.114900 5 Li pz - Vector 51 Occ=0.000000D+00 E= 3.557935D-02 - MO Center= -5.7D-01, -1.5D+00, -5.0D-01, r^2= 3.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.309491D-02 + MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.045264 7 Li s 73 31.589847 5 Li s - 17 13.150585 1 Li pz 15 -12.903205 1 Li px - 127 9.706387 7 Li s 69 -9.285098 5 Li s - 33 -5.044837 2 H s 134 5.042985 7 Li pz - 74 -4.818179 5 Li px 132 -4.695183 7 Li px + 14 28.459035 1 Li s 131 -16.083097 7 Li s + 73 -15.835585 5 Li s 10 -5.183857 1 Li s + 102 3.674477 6 Li s 134 3.649258 7 Li pz + 74 3.574017 5 Li px 98 -3.388130 6 Li s + 127 3.271269 7 Li s 69 3.086912 5 Li s - Vector 52 Occ=0.000000D+00 E= 4.210160D-02 - MO Center= -1.1D+00, -2.9D+00, -1.1D+00, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 4.477747D-02 + MO Center= -1.2D+00, -7.2D-01, -1.2D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.574858 1 Li s 131 -13.264946 7 Li s - 73 -12.131029 5 Li s 10 -4.077586 1 Li s - 134 2.860191 7 Li pz 74 2.649946 5 Li px - 69 2.581737 5 Li s 127 2.590637 7 Li s - 98 -2.382943 6 Li s 132 -2.284425 7 Li px + 14 12.080593 1 Li s 131 -8.324594 7 Li s + 73 -8.129957 5 Li s 102 4.418014 6 Li s + 10 -2.822922 1 Li s 12 -2.423733 1 Li py + 98 -2.291598 6 Li s 16 2.172600 1 Li py + 134 1.958260 7 Li pz 74 1.914099 5 Li px - Vector 53 Occ=0.000000D+00 E= 4.496528D-02 - MO Center= -1.5D+00, -9.0D-01, -1.4D+00, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 5.429711D-02 + MO Center= -3.0D-01, -2.0D+00, -2.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.282509 1 Li s 131 -12.731718 7 Li s - 73 -11.066931 5 Li s 10 -4.361875 1 Li s - 102 3.617697 6 Li s 98 -3.372793 6 Li s - 134 3.049415 7 Li pz 127 2.840513 7 Li s - 74 2.747571 5 Li px 69 2.696106 5 Li s + 73 18.223602 5 Li s 131 -17.787557 7 Li s + 33 10.027711 2 H s 17 9.247099 1 Li pz + 15 -9.055527 1 Li px 53 -8.807888 4 H s + 74 -2.917405 5 Li px 134 2.837656 7 Li pz + 127 -1.965649 7 Li s 13 -1.736958 1 Li pz - Vector 54 Occ=0.000000D+00 E= 4.893695D-02 - MO Center= -3.2D-01, -1.8D+00, -9.6D-02, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 5.753667D-02 + MO Center= -2.0D-01, -1.0D+00, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.409065 5 Li s 131 -21.201134 7 Li s - 17 9.935770 1 Li pz 15 -9.708305 1 Li px - 33 8.969237 2 H s 53 -7.333640 4 H s - 74 -3.374363 5 Li px 134 3.292084 7 Li pz - 76 2.352232 5 Li pz 132 -2.149903 7 Li px + 73 5.832618 5 Li s 131 -5.706410 7 Li s + 17 3.415663 1 Li pz 15 -3.317431 1 Li px + 53 -3.155774 4 H s 33 2.818648 2 H s + 13 -1.342042 1 Li pz 11 1.311722 1 Li px + 32 -0.982350 2 H s 52 0.911623 4 H s - Vector 55 Occ=0.000000D+00 E= 5.676821D-02 - MO Center= -1.5D-01, -1.1D+00, -2.7D-01, r^2= 2.8D+01 + Vector 56 Occ=0.000000D+00 E= 6.407294D-02 + MO Center= 1.7D-01, -1.4D+00, 2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.139386 5 Li s 131 -8.154125 7 Li s - 53 -5.886721 4 H s 17 4.821983 1 Li pz - 15 -4.784740 1 Li px 33 4.738433 2 H s - 11 1.781042 1 Li px 13 -1.743939 1 Li pz - 72 1.299992 5 Li pz 101 -1.269245 6 Li pz + 53 -9.932649 4 H s 14 9.632670 1 Li s + 33 -9.497998 2 H s 98 9.359139 6 Li s + 10 -7.266101 1 Li s 127 5.382594 7 Li s + 69 5.012704 5 Li s 131 -4.488438 7 Li s + 73 -3.656685 5 Li s 101 -2.664092 6 Li pz - Vector 56 Occ=0.000000D+00 E= 6.350353D-02 - MO Center= 3.5D-01, -1.4D+00, -4.2D-02, r^2= 2.3D+01 + Vector 57 Occ=0.000000D+00 E= 7.559787D-02 + MO Center= -8.6D-01, -1.5D+00, -9.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.809003 4 H s 98 -9.482796 6 Li s - 33 8.708101 2 H s 14 -8.376645 1 Li s - 10 7.367832 1 Li s 69 -5.406819 5 Li s - 73 4.468240 5 Li s 127 -4.112450 7 Li s - 131 3.796876 7 Li s 99 2.584970 6 Li px + 69 7.776014 5 Li s 131 6.923335 7 Li s + 73 -6.837955 5 Li s 127 -6.604351 7 Li s + 13 5.311653 1 Li pz 11 -4.678912 1 Li px + 53 -3.064619 4 H s 17 -2.869730 1 Li pz + 15 2.850742 1 Li px 70 -2.800366 5 Li px - Vector 57 Occ=0.000000D+00 E= 7.341683D-02 - MO Center= 2.8D-01, 2.2D+00, 2.6D-01, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 7.675513D-02 + MO Center= -7.3D-01, -1.5D+00, -8.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -3.147020 8 H s 43 2.981396 3 H s - 53 2.861954 4 H s 102 2.476476 6 Li s - 33 2.378662 2 H s 69 -2.324023 5 Li s - 131 -2.094052 7 Li s 42 -2.073526 3 H s - 149 2.074170 8 H s 10 -1.786648 1 Li s + 33 9.488749 2 H s 53 7.892303 4 H s + 102 7.798147 6 Li s 10 -5.588344 1 Li s + 73 -3.888936 5 Li s 127 -3.756095 7 Li s + 11 -3.091359 1 Li px 131 -2.302314 7 Li s + 98 -2.009456 6 Li s 103 -1.618535 6 Li px - Vector 58 Occ=0.000000D+00 E= 7.435917D-02 - MO Center= -1.1D+00, -1.6D+00, -7.7D-01, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 8.152281D-02 + MO Center= 4.5D-01, 2.7D+00, 4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.867707 7 Li s 73 7.654030 5 Li s - 131 -7.649091 7 Li s 69 -6.067686 5 Li s - 11 5.065436 1 Li px 13 -4.536581 1 Li pz - 33 -3.514438 2 H s 17 3.352732 1 Li pz - 15 -3.267918 1 Li px 130 -2.732133 7 Li pz + 102 8.583424 6 Li s 14 -5.218761 1 Li s + 150 -3.452726 8 H s 43 3.146516 3 H s + 149 2.240711 8 H s 42 -2.158498 3 H s + 98 1.784092 6 Li s 131 -1.758057 7 Li s + 73 -1.482811 5 Li s 33 -1.403751 2 H s - Vector 59 Occ=0.000000D+00 E= 7.632643D-02 - MO Center= -5.4D-01, -1.0D+00, -3.9D-01, r^2= 2.4D+01 + Vector 60 Occ=0.000000D+00 E= 9.152737D-02 + MO Center= -2.2D-01, -1.5D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.820944 4 H s 33 8.445690 2 H s - 102 7.293535 6 Li s 10 -4.647290 1 Li s - 131 -3.903656 7 Li s 69 -3.129201 5 Li s - 98 -3.033097 6 Li s 73 -2.429740 5 Li s - 13 -2.345779 1 Li pz 103 -1.550631 6 Li px + 33 10.066229 2 H s 53 -9.697549 4 H s + 69 8.104629 5 Li s 127 -8.026691 7 Li s + 13 3.941159 1 Li pz 11 -3.738808 1 Li px + 95 2.152426 6 Li px 97 -2.122484 6 Li pz + 124 -1.981378 7 Li px 72 1.955377 5 Li pz - Vector 60 Occ=0.000000D+00 E= 9.426219D-02 - MO Center= -1.9D-01, -1.4D+00, -3.3D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 9.980230D-02 + MO Center= -1.1D-01, 2.2D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.760332 4 H s 33 6.635477 2 H s - 127 -5.076310 7 Li s 69 4.851074 5 Li s - 13 2.173436 1 Li pz 11 -2.107685 1 Li px - 73 -1.984563 5 Li s 131 1.731072 7 Li s - 128 -1.354727 7 Li px 97 -1.314823 6 Li pz + 102 6.245906 6 Li s 14 -5.149873 1 Li s + 150 -2.581208 8 H s 43 2.561991 3 H s + 10 -1.736116 1 Li s 98 1.472631 6 Li s + 69 1.447312 5 Li s 42 -1.375390 3 H s + 149 1.381420 8 H s 33 1.280633 2 H s - Vector 61 Occ=0.000000D+00 E= 1.002089D-01 - MO Center= 1.2D-01, 1.9D-01, 1.7D-01, r^2= 1.9D+01 + Vector 62 Occ=0.000000D+00 E= 1.007258D-01 + MO Center= -4.2D-01, -1.1D+00, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.489454 6 Li s 150 -2.374233 8 H s - 10 -2.137105 1 Li s 43 2.085291 3 H s - 98 1.981529 6 Li s 149 1.368851 8 H s - 14 -1.322725 1 Li s 73 -1.315279 5 Li s - 42 -1.214604 3 H s 32 0.934217 2 H s + 127 -3.402274 7 Li s 33 3.358465 2 H s + 53 -3.292801 4 H s 69 3.256472 5 Li s + 102 -2.354650 6 Li s 13 2.043829 1 Li pz + 14 2.019005 1 Li s 11 -1.564943 1 Li px + 43 -0.948483 3 H s 150 0.949179 8 H s - Vector 62 Occ=0.000000D+00 E= 1.049291D-01 - MO Center= -6.1D-01, -1.5D+00, -7.7D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.239610D-01 + MO Center= 2.1D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.999344 4 H s 127 -5.786299 7 Li s - 69 5.651846 5 Li s 33 5.515195 2 H s - 13 3.207557 1 Li pz 11 -2.999462 1 Li px - 131 2.396784 7 Li s 73 -2.128719 5 Li s - 97 -1.397480 6 Li pz 128 -1.343454 7 Li px + 53 6.548574 4 H s 33 4.464250 2 H s + 10 -2.613255 1 Li s 94 -2.341985 6 Li s + 97 1.956697 6 Li pz 68 -1.796786 5 Li pz + 98 -1.688502 6 Li s 95 1.454769 6 Li px + 65 -1.373406 5 Li s 11 -1.352495 1 Li px - Vector 63 Occ=0.000000D+00 E= 1.246148D-01 - MO Center= 4.8D-02, -1.2D+00, -2.0D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.290352D-01 + MO Center= -4.8D-01, -1.4D+00, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.875401 4 H s 33 4.243451 2 H s - 10 -2.554375 1 Li s 94 -2.103872 6 Li s - 102 -1.741998 6 Li s 97 1.655808 6 Li pz - 68 -1.536554 5 Li pz 98 -1.491154 6 Li s - 95 1.293144 6 Li px 124 -1.237590 7 Li px + 33 7.883400 2 H s 53 -5.093246 4 H s + 95 1.794732 6 Li px 13 -1.575096 1 Li pz + 124 -1.564417 7 Li px 123 -1.543754 7 Li s + 32 1.310538 2 H s 97 -1.100009 6 Li pz + 11 1.045704 1 Li px 65 0.976398 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.293060D-01 - MO Center= -3.8D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.424561D-01 + MO Center= -7.1D-01, -1.4D+00, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.100244 2 H s 53 -5.311251 4 H s - 95 1.579412 6 Li px 13 -1.477061 1 Li pz - 124 -1.395729 7 Li px 123 -1.363122 7 Li s - 11 1.145761 1 Li px 97 -1.125722 6 Li pz - 32 1.038978 2 H s 65 1.001403 5 Li s + 14 3.163492 1 Li s 53 3.149088 4 H s + 33 2.483789 2 H s 10 -1.992467 1 Li s + 102 -1.578369 6 Li s 98 -0.856705 6 Li s + 131 -0.810551 7 Li s 13 -0.789272 1 Li pz + 11 -0.713932 1 Li px 69 -0.705428 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.412258D-01 - MO Center= -7.1D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.525840D-01 + MO Center= -5.7D-01, -1.4D+00, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.282017 1 Li s 53 2.715603 4 H s - 33 2.520076 2 H s 10 -1.773209 1 Li s - 73 -1.285174 5 Li s 131 -1.227351 7 Li s - 98 -0.926612 6 Li s 11 -0.634693 1 Li px - 84 -0.623476 5 Li dxy 145 -0.623368 7 Li dyz + 102 2.427707 6 Li s 84 -1.078531 5 Li dxy + 145 -1.040454 7 Li dyz 73 -1.028627 5 Li s + 131 -1.009009 7 Li s 33 -0.797358 2 H s + 53 -0.741560 4 H s 98 0.634589 6 Li s + 25 0.492698 1 Li dxy 28 0.462425 1 Li dyz - Vector 66 Occ=0.000000D+00 E= 1.535392D-01 - MO Center= -7.0D-01, -1.4D+00, -6.8D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.774276D-01 + MO Center= -2.6D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.589048 6 Li s 33 -1.578445 2 H s - 73 -1.483758 5 Li s 53 -1.462234 4 H s - 98 1.464839 6 Li s 131 -1.453558 7 Li s - 145 -0.853405 7 Li dyz 84 -0.838181 5 Li dxy - 10 -0.670458 1 Li s 103 -0.572885 6 Li px + 102 2.640963 6 Li s 87 -1.086025 5 Li dyz + 142 -0.943145 7 Li dxy 73 -0.859074 5 Li s + 131 -0.853693 7 Li s 14 -0.776180 1 Li s + 145 0.777454 7 Li dyz 84 0.699469 5 Li dxy + 116 -0.643971 6 Li dyz 113 -0.500800 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.777878D-01 - MO Center= -3.3D-01, -1.3D+00, -4.5D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 1.863639D-01 + MO Center= 1.5D-01, -1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.151128 6 Li s 14 -2.643306 1 Li s - 98 -1.072148 6 Li s 87 -0.999650 5 Li dyz - 142 -0.923017 7 Li dxy 10 0.850884 1 Li s - 33 0.768883 2 H s 53 0.765096 4 H s - 145 0.750801 7 Li dyz 84 0.716144 5 Li dxy + 113 1.128356 6 Li dxy 116 -1.059550 6 Li dyz + 142 0.937570 7 Li dxy 87 -0.757711 5 Li dyz + 84 -0.446879 5 Li dxy 145 0.335312 7 Li dyz + 25 -0.278812 1 Li dxy 33 0.250789 2 H s + 28 0.229382 1 Li dyz 102 -0.208965 6 Li s - Vector 68 Occ=0.000000D+00 E= 1.859479D-01 - MO Center= 1.1D-01, -1.1D+00, 2.6D-01, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 2.013537D-01 + MO Center= -2.3D-01, -1.4D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.036925 6 Li dxy 116 -1.010790 6 Li dyz - 142 0.772258 7 Li dxy 87 -0.672390 5 Li dyz - 33 0.489640 2 H s 53 -0.482439 4 H s - 32 0.409934 2 H s 84 -0.374135 5 Li dxy - 52 -0.370951 4 H s 145 0.337765 7 Li dyz + 127 2.394435 7 Li s 69 2.222763 5 Li s + 33 -2.029949 2 H s 14 -1.746578 1 Li s + 53 -1.714771 4 H s 94 1.509602 6 Li s + 143 -1.122440 7 Li dxz 85 -1.047398 5 Li dxz + 95 -1.038363 6 Li px 10 -1.019278 1 Li s - Vector 69 Occ=0.000000D+00 E= 2.012999D-01 - MO Center= -1.5D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.128077D-01 + MO Center= -1.0D-01, -1.4D+00, 8.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.393852 5 Li s 33 2.286100 2 H s - 127 -2.296603 7 Li s 53 2.241666 4 H s - 94 -1.631001 6 Li s 10 1.246283 1 Li s - 85 1.057899 5 Li dxz 114 1.057011 6 Li dxz - 143 1.004280 7 Li dxz 95 0.978627 6 Li px + 33 12.859957 2 H s 53 11.363601 4 H s + 98 -11.352842 6 Li s 102 4.576809 6 Li s + 94 -4.065716 6 Li s 14 -3.516120 1 Li s + 6 -2.824077 1 Li s 123 -2.779937 7 Li s + 32 2.641342 2 H s 124 -2.545387 7 Li px - Vector 70 Occ=0.000000D+00 E= 2.151519D-01 - MO Center= -2.6D-01, -1.5D+00, -3.3D-01, r^2= 1.7D+01 + Vector 71 Occ=0.000000D+00 E= 2.225716D-01 + MO Center= 2.8D-01, -1.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.507362 2 H s 53 11.486690 4 H s - 98 -10.125085 6 Li s 14 -4.739040 1 Li s - 102 3.488688 6 Li s 94 -3.454704 6 Li s - 6 -2.751737 1 Li s 123 -2.374899 7 Li s - 127 -2.362979 7 Li s 65 -2.287776 5 Li s + 14 5.701671 1 Li s 131 -2.604899 7 Li s + 69 2.083119 5 Li s 127 1.838429 7 Li s + 53 -1.724123 4 H s 73 -1.645829 5 Li s + 98 -1.634945 6 Li s 102 -1.526762 6 Li s + 33 -1.369021 2 H s 10 -1.334431 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.243332D-01 - MO Center= 4.6D-01, -1.0D+00, 3.9D-01, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.313024D-01 + MO Center= -5.2D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.243018 6 Li s 14 5.053874 1 Li s - 73 -2.459477 5 Li s 33 2.382723 2 H s - 131 -2.289529 7 Li s 53 2.140329 4 H s - 52 1.407729 4 H s 32 1.396461 2 H s - 99 1.285737 6 Li px 101 1.244161 6 Li pz + 73 9.301952 5 Li s 131 -8.846625 7 Li s + 15 -5.544150 1 Li px 17 5.551457 1 Li pz + 74 -1.857022 5 Li px 134 1.828815 7 Li pz + 127 -1.566573 7 Li s 52 -1.473437 4 H s + 69 1.453482 5 Li s 32 1.140405 2 H s - Vector 72 Occ=0.000000D+00 E= 2.300458D-01 - MO Center= -6.9D-01, -1.5D+00, -5.9D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.423726D-01 + MO Center= -6.6D-01, -1.4D+00, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.853560 7 Li s 73 7.244039 5 Li s - 17 4.770450 1 Li pz 15 -4.574497 1 Li px - 134 1.497751 7 Li pz 74 -1.403038 5 Li px - 69 1.377860 5 Li s 127 -1.291876 7 Li s - 32 1.154552 2 H s 52 -1.013548 4 H s + 53 5.383336 4 H s 33 -4.819116 2 H s + 69 -2.332858 5 Li s 127 2.328535 7 Li s + 32 -1.419055 2 H s 52 1.362637 4 H s + 97 1.230847 6 Li pz 128 1.157671 7 Li px + 68 -1.129018 5 Li pz 88 -1.127245 5 Li dzz - Vector 73 Occ=0.000000D+00 E= 2.416558D-01 - MO Center= -5.0D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 + Vector 74 Occ=0.000000D+00 E= 2.636429D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.084972 4 H s 33 4.720126 2 H s - 127 -2.382760 7 Li s 69 2.369961 5 Li s - 52 -1.603910 4 H s 32 1.369448 2 H s - 97 -1.184154 6 Li pz 68 1.168562 5 Li pz - 128 -1.144593 7 Li px 72 1.110989 5 Li pz + 102 2.237346 6 Li s 25 -1.511661 1 Li dxy + 28 -1.451452 1 Li dyz 113 -1.406531 6 Li dxy + 116 -1.399872 6 Li dyz 14 -0.956270 1 Li s + 8 -0.724636 1 Li py 73 -0.685110 5 Li s + 32 -0.662237 2 H s 131 -0.584666 7 Li s - Vector 74 Occ=0.000000D+00 E= 2.631808D-01 - MO Center= -3.7D-01, -1.4D+00, -3.6D-02, r^2= 9.6D+00 + Vector 75 Occ=0.000000D+00 E= 2.722267D-01 + MO Center= -8.0D-01, -1.7D+00, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.747850 2 H s 102 -2.614939 6 Li s - 14 1.965314 1 Li s 32 1.942128 2 H s - 116 1.269758 6 Li dyz 28 1.151088 1 Li dyz - 124 -0.955939 7 Li px 9 -0.935830 1 Li pz - 113 0.906078 6 Li dxy 95 0.875409 6 Li px + 33 5.568631 2 H s 53 -5.178002 4 H s + 32 3.553235 2 H s 52 -3.188018 4 H s + 97 -1.972110 6 Li pz 95 1.872905 6 Li px + 124 -1.704918 7 Li px 9 -1.577992 1 Li pz + 68 1.550543 5 Li pz 123 -1.382164 7 Li s - Vector 75 Occ=0.000000D+00 E= 2.641324D-01 - MO Center= -5.1D-01, -1.8D+00, -8.2D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.840201D-01 + MO Center= -9.4D-01, -1.3D+00, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.966917 4 H s 33 -4.320141 2 H s - 52 3.166504 4 H s 32 -2.926604 2 H s - 97 1.747765 6 Li pz 95 -1.689850 6 Li px - 68 -1.516220 5 Li pz 7 -1.407562 1 Li px - 124 1.386180 7 Li px 24 -1.271500 1 Li dxx + 33 7.622125 2 H s 53 -5.524744 4 H s + 32 4.981971 2 H s 52 -3.185398 4 H s + 95 2.620277 6 Li px 131 -2.515751 7 Li s + 124 -2.479107 7 Li px 73 2.151426 5 Li s + 97 -2.064525 6 Li pz 123 -2.012435 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.892429D-01 - MO Center= -4.9D-01, -1.4D+00, -3.4D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.874215D-01 + MO Center= 7.2D-02, -1.3D+00, -9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.129396 2 H s 53 5.641847 4 H s - 32 4.820873 2 H s 10 -4.790673 1 Li s - 52 4.545496 4 H s 94 -4.072150 6 Li s - 123 -2.959493 7 Li s 124 -2.869305 7 Li px - 65 -2.766027 5 Li s 68 -2.659306 5 Li pz + 53 5.688269 4 H s 94 -5.099420 6 Li s + 52 4.935295 4 H s 33 4.370552 2 H s + 32 4.258716 2 H s 10 -3.420878 1 Li s + 97 3.394737 6 Li pz 102 3.133892 6 Li s + 95 2.963471 6 Li px 68 -2.841708 5 Li pz - Vector 77 Occ=0.000000D+00 E= 2.904196D-01 - MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 2.965649D-01 + MO Center= -1.9D-01, -1.3D+00, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.100525 2 H s 53 -5.995737 4 H s - 32 3.857796 2 H s 52 -3.813561 4 H s - 73 2.748429 5 Li s 131 -2.346647 7 Li s - 95 2.303472 6 Li px 97 -2.108327 6 Li pz - 124 -1.941680 7 Li px 68 1.830748 5 Li pz + 14 17.531401 1 Li s 102 -11.161040 6 Li s + 10 -5.599495 1 Li s 6 -4.838803 1 Li s + 7 -4.290175 1 Li px 9 -3.878264 1 Li pz + 95 -3.460816 6 Li px 94 3.345214 6 Li s + 97 -3.242552 6 Li pz 73 -3.192198 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.023979D-01 - MO Center= 6.8D-02, -1.1D+00, 1.1D-01, r^2= 1.7D+01 + Vector 79 Occ=0.000000D+00 E= 3.156302D-01 + MO Center= -4.6D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.294709 1 Li s 102 -10.748280 6 Li s - 10 -4.627298 1 Li s 94 4.611632 6 Li s - 6 -4.227628 1 Li s 97 -3.960244 6 Li pz - 9 -3.860662 1 Li pz 95 -3.697330 6 Li px - 7 -3.576029 1 Li px 131 -3.445444 7 Li s + 53 -10.287134 4 H s 33 9.712147 2 H s + 69 6.604784 5 Li s 127 -6.408151 7 Li s + 52 -5.387516 4 H s 32 4.972368 2 H s + 65 4.232836 5 Li s 123 -4.084820 7 Li s + 68 3.903240 5 Li pz 97 -3.745270 6 Li pz - Vector 79 Occ=0.000000D+00 E= 3.142958D-01 - MO Center= -4.6D-01, -1.5D+00, -4.7D-01, r^2= 1.9D+01 + Vector 80 Occ=0.000000D+00 E= 3.398301D-01 + MO Center= -2.3D-01, 2.6D-01, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -9.431367 4 H s 33 9.095717 2 H s - 69 5.923940 5 Li s 127 -5.948297 7 Li s - 32 5.065664 2 H s 52 -5.061486 4 H s - 65 3.964253 5 Li s 123 -3.925034 7 Li s - 131 3.764428 7 Li s 124 -3.656770 7 Li px + 14 10.692195 1 Li s 73 -5.301169 5 Li s + 131 -4.964304 7 Li s 53 -4.166129 4 H s + 65 3.560942 5 Li s 33 -3.485538 2 H s + 69 3.271585 5 Li s 123 3.225071 7 Li s + 127 2.810718 7 Li s 10 -2.615621 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.418996D-01 - MO Center= -3.0D-01, -6.5D-02, -3.2D-01, r^2= 2.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.598480D-01 + MO Center= -1.8D-02, -1.8D-02, -3.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.684747 1 Li s 131 -4.836563 7 Li s - 73 -4.566661 5 Li s 53 -3.523729 4 H s - 65 3.349622 5 Li s 123 3.259359 7 Li s - 69 3.097071 5 Li s 10 -2.961395 1 Li s - 33 -2.875681 2 H s 127 2.827870 7 Li s + 102 6.039772 6 Li s 73 -4.488355 5 Li s + 131 -4.074399 7 Li s 14 3.063627 1 Li s + 10 -2.381274 1 Li s 33 -2.324633 2 H s + 53 -2.059497 4 H s 6 -1.822050 1 Li s + 127 1.829617 7 Li s 94 -1.776493 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.593509D-01 - MO Center= -4.7D-01, -7.6D-01, -5.1D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.619158D-01 + MO Center= -4.1D-01, 2.2D-01, -4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.202309 6 Li s 131 -3.325056 7 Li s - 53 -3.009087 4 H s 33 -2.965517 2 H s - 73 -2.834454 5 Li s 14 2.441486 1 Li s - 10 -1.944490 1 Li s 6 -1.875338 1 Li s - 127 1.702639 7 Li s 94 -1.560834 6 Li s + 102 10.122947 6 Li s 131 -4.515651 7 Li s + 33 4.047503 2 H s 53 3.866881 4 H s + 73 -3.778020 5 Li s 98 -2.655918 6 Li s + 103 -1.764257 6 Li px 105 -1.712891 6 Li pz + 14 -1.458531 1 Li s 95 1.298923 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.652329D-01 - MO Center= 4.5D-02, 1.8D+00, 1.2D-01, r^2= 2.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.750704D-01 + MO Center= -3.5D-01, -1.2D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.022290 6 Li s 131 -5.846365 7 Li s - 73 -5.382008 5 Li s 53 3.281610 4 H s - 33 3.243252 2 H s 14 -3.158904 1 Li s - 98 -2.865203 6 Li s 103 -2.537809 6 Li px - 105 -2.454048 6 Li pz 42 1.422490 3 H s + 14 5.586024 1 Li s 131 -4.185377 7 Li s + 73 -3.213990 5 Li s 94 -3.028639 6 Li s + 98 -2.227105 6 Li s 102 1.986693 6 Li s + 115 1.439053 6 Li dyy 10 1.357361 1 Li s + 126 -1.298416 7 Li pz 66 -1.210377 5 Li px - Vector 83 Occ=0.000000D+00 E= 3.749879D-01 - MO Center= -5.0D-01, -1.3D+00, -1.6D-01, r^2= 1.4D+01 + Vector 84 Occ=0.000000D+00 E= 3.816779D-01 + MO Center= -1.3D-01, -1.4D+00, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.188220 1 Li s 131 -4.809586 7 Li s - 73 -3.404689 5 Li s 94 -3.067700 6 Li s - 102 2.144443 6 Li s 98 -2.065314 6 Li s - 115 1.417498 6 Li dyy 117 1.184583 6 Li dzz - 126 -1.176368 7 Li pz 26 1.081254 1 Li dxz + 73 12.444951 5 Li s 131 -12.223812 7 Li s + 53 -5.663122 4 H s 33 5.520623 2 H s + 15 -5.254810 1 Li px 17 5.275131 1 Li pz + 123 2.412458 7 Li s 65 -2.327666 5 Li s + 32 2.250749 2 H s 52 -2.175778 4 H s - Vector 84 Occ=0.000000D+00 E= 3.813960D-01 - MO Center= -9.2D-02, -1.2D+00, -5.0D-01, r^2= 2.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.882079D-01 + MO Center= 2.2D-01, -8.8D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.888978 5 Li s 131 -11.278367 7 Li s - 53 -5.101532 4 H s 17 4.919693 1 Li pz - 33 4.901394 2 H s 15 -4.776610 1 Li px - 65 -2.597884 5 Li s 123 2.405547 7 Li s - 88 2.080951 5 Li dzz 32 2.045737 2 H s + 96 1.086026 6 Li py 92 -0.892333 6 Li py + 14 0.782737 1 Li s 131 -0.727119 7 Li s + 33 0.671619 2 H s 100 -0.661177 6 Li py + 53 0.655286 4 H s 125 0.555176 7 Li py + 102 0.540009 6 Li s 126 -0.531046 7 Li pz - Vector 85 Occ=0.000000D+00 E= 3.887024D-01 - MO Center= 1.9D-01, -8.0D-01, 1.8D-01, r^2= 1.2D+01 + Vector 86 Occ=0.000000D+00 E= 3.902085D-01 + MO Center= -1.8D-01, -1.1D+00, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.021338 6 Li py 92 -0.908653 6 Li py - 14 0.848173 1 Li s 102 -0.720723 6 Li s - 100 -0.651599 6 Li py 33 0.583825 2 H s - 126 -0.563338 7 Li pz 67 0.525352 5 Li py - 66 -0.520584 5 Li px 52 -0.512905 4 H s + 102 4.679467 6 Li s 14 -2.749716 1 Li s + 94 -1.525811 6 Li s 73 -1.479083 5 Li s + 33 -1.174535 2 H s 17 -1.110749 1 Li pz + 105 -0.971704 6 Li pz 66 0.950456 5 Li px + 126 0.939746 7 Li pz 115 0.914350 6 Li dyy - Vector 86 Occ=0.000000D+00 E= 3.895519D-01 - MO Center= 2.1D-01, -1.3D+00, -1.0D+00, r^2= 1.3D+01 + Vector 87 Occ=0.000000D+00 E= 3.940913D-01 + MO Center= -1.7D-01, -1.3D+00, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.030958 1 Li s 102 -2.877940 6 Li s - 33 1.740983 2 H s 66 -1.066102 5 Li px - 94 0.973064 6 Li s 126 -0.819763 7 Li pz - 17 0.783665 1 Li pz 13 -0.752567 1 Li pz - 15 0.746919 1 Li px 105 0.688432 6 Li pz + 33 2.798204 2 H s 53 -2.002559 4 H s + 131 -1.497783 7 Li s 73 1.091195 5 Li s + 11 0.929030 1 Li px 13 -0.865200 1 Li pz + 141 -0.866721 7 Li dxx 31 0.782043 2 H s + 99 0.772658 6 Li px 51 -0.649685 4 H s - Vector 87 Occ=0.000000D+00 E= 3.926039D-01 - MO Center= -4.8D-01, -1.1D+00, 5.8D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.087221D-01 + MO Center= -8.5D-01, -1.3D+00, 7.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.481849 4 H s 33 2.258014 2 H s - 131 -1.906715 7 Li s 73 1.756057 5 Li s - 11 0.971909 1 Li px 15 -0.913219 1 Li px - 102 0.897167 6 Li s 141 -0.855365 7 Li dxx - 99 0.765474 6 Li px 31 0.751489 2 H s + 53 1.594393 4 H s 33 1.527176 2 H s + 125 1.020382 7 Li py 97 1.012858 6 Li pz + 95 0.978361 6 Li px 26 0.929039 1 Li dxz + 96 -0.876671 6 Li py 121 -0.849511 7 Li py + 117 -0.841612 6 Li dzz 112 -0.822281 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.071538D-01 - MO Center= 3.7D-01, -1.1D+00, -5.0D-01, r^2= 1.2D+01 + Vector 89 Occ=0.000000D+00 E= 4.092837D-01 + MO Center= 1.3D-01, -1.4D+00, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.331730 4 H s 33 3.044262 2 H s - 95 1.999394 6 Li px 97 1.996452 6 Li pz - 26 1.911220 1 Li dxz 117 -1.720243 6 Li dzz - 112 -1.677005 6 Li dxx 7 1.580521 1 Li px - 9 1.465983 1 Li pz 98 -1.433444 6 Li s + 67 1.316959 5 Li py 63 -1.033404 5 Li py + 125 -0.935796 7 Li py 71 -0.818960 5 Li py + 121 0.705265 7 Li py 131 -0.576531 7 Li s + 28 0.545094 1 Li dyz 73 0.542365 5 Li s + 33 0.537041 2 H s 129 0.526591 7 Li py - Vector 89 Occ=0.000000D+00 E= 4.085586D-01 - MO Center= -1.1D+00, -1.3D+00, -3.1D-01, r^2= 1.6D+01 + Vector 90 Occ=0.000000D+00 E= 4.138676D-01 + MO Center= 1.6D-01, -1.4D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.111945 7 Li py 53 0.995780 4 H s - 67 -0.998944 5 Li py 121 -0.886695 7 Li py - 97 0.762230 6 Li pz 63 0.754303 5 Li py - 129 -0.722225 7 Li py 73 -0.713268 5 Li s - 131 0.697960 7 Li s 69 -0.625876 5 Li s + 33 4.331687 2 H s 53 3.986817 4 H s + 26 3.224098 1 Li dxz 95 3.177111 6 Li px + 97 2.906539 6 Li pz 112 -2.651243 6 Li dxx + 7 2.573952 1 Li px 9 2.557663 1 Li pz + 117 -2.568918 6 Li dzz 114 -2.453859 6 Li dxz - Vector 90 Occ=0.000000D+00 E= 4.140741D-01 - MO Center= 7.9D-02, -1.3D+00, 1.9D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.319552D-01 + MO Center= -2.0D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.904242 4 H s 102 -2.843059 6 Li s - 26 2.639853 1 Li dxz 33 2.638715 2 H s - 97 2.127462 6 Li pz 95 2.079759 6 Li px - 7 2.045792 1 Li px 117 -1.997260 6 Li dzz - 9 1.970188 1 Li pz 112 -1.978934 6 Li dxx + 33 5.554912 2 H s 53 -5.409691 4 H s + 97 -3.267842 6 Li pz 95 2.880455 6 Li px + 32 2.807859 2 H s 52 -2.693013 4 H s + 73 -2.638864 5 Li s 131 2.511951 7 Li s + 69 2.497846 5 Li s 127 -2.407577 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.303955D-01 - MO Center= -3.9D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.470232D-01 + MO Center= -6.2D-01, -9.2D-01, -7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.270423 2 H s 53 -4.700288 4 H s - 95 2.970844 6 Li px 32 2.863360 2 H s - 97 -2.865875 6 Li pz 73 -2.772596 5 Li s - 131 2.651218 7 Li s 52 -2.612695 4 H s - 127 -2.105869 7 Li s 69 2.032300 5 Li s + 53 6.322195 4 H s 33 6.051250 2 H s + 26 -4.167852 1 Li dxz 98 -4.166932 6 Li s + 68 -3.152466 5 Li pz 124 -2.967531 7 Li px + 88 -2.883858 5 Li dzz 141 -2.715442 7 Li dxx + 83 -2.573665 5 Li dxx 146 -2.489251 7 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.485439D-01 - MO Center= -9.1D-01, -1.2D+00, -8.8D-01, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.528675D-01 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.611499 4 H s 33 3.914734 2 H s - 26 -2.690922 1 Li dxz 98 -2.680433 6 Li s - 68 -2.110778 5 Li pz 124 -2.030298 7 Li px - 88 -1.891092 5 Li dzz 141 -1.850756 7 Li dxx - 52 1.803532 4 H s 102 1.801168 6 Li s + 53 3.343332 4 H s 33 3.230474 2 H s + 98 -2.510282 6 Li s 26 -1.730661 1 Li dxz + 8 -1.601708 1 Li py 68 -1.577114 5 Li pz + 124 -1.496356 7 Li px 88 -1.423110 5 Li dzz + 141 -1.350198 7 Li dxx 83 -1.207653 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.540935D-01 - MO Center= -8.1D-01, -1.6D+00, -7.3D-01, r^2= 1.3D+01 + Vector 94 Occ=0.000000D+00 E= 4.627822D-01 + MO Center= 6.1D-01, 3.8D+00, 6.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.791970 4 H s 33 4.888547 2 H s - 98 -3.468909 6 Li s 26 -3.009093 1 Li dxz - 68 -2.834856 5 Li pz 124 -2.727883 7 Li px - 88 -2.537558 5 Li dzz 52 2.483221 4 H s - 141 -2.489606 7 Li dxx 146 -2.122393 7 Li dzz + 9 -1.344640 1 Li pz 52 -1.320758 4 H s + 32 1.288031 2 H s 7 1.237509 1 Li px + 13 0.947658 1 Li pz 11 -0.917514 1 Li px + 131 -0.901001 7 Li s 73 0.815305 5 Li s + 127 -0.753877 7 Li s 69 0.740089 5 Li s - Vector 94 Occ=0.000000D+00 E= 4.589929D-01 - MO Center= 8.3D-01, 4.2D+00, 8.5D-01, r^2= 3.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.743394D-01 + MO Center= -8.2D-01, -9.6D-01, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.067966 7 Li s 73 1.900805 5 Li s - 53 0.686966 4 H s 15 -0.585560 1 Li px - 17 0.568682 1 Li pz 32 0.438706 2 H s - 9 -0.423434 1 Li pz 47 -0.403958 3 H px - 49 0.403303 3 H pz 154 -0.401682 8 H px + 73 7.265740 5 Li s 131 -7.152415 7 Li s + 32 -5.170247 2 H s 52 5.131717 4 H s + 33 -5.053885 2 H s 69 -4.872080 5 Li s + 127 4.852023 7 Li s 53 4.753026 4 H s + 9 4.253887 1 Li pz 7 -3.742485 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.762431D-01 - MO Center= -8.7D-01, -1.7D+00, -9.5D-01, r^2= 8.1D+00 + Vector 96 Occ=0.000000D+00 E= 4.971834D-01 + MO Center= -1.7D-01, -1.8D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.028253 7 Li s 73 5.869667 5 Li s - 32 -5.304297 2 H s 52 4.955865 4 H s - 33 -4.314583 2 H s 127 4.200507 7 Li s - 7 -4.073200 1 Li px 9 3.891998 1 Li pz - 69 -3.889492 5 Li s 53 3.608614 4 H s + 98 4.175201 6 Li s 53 -3.673320 4 H s + 33 -3.261440 2 H s 7 2.675658 1 Li px + 24 2.682827 1 Li dxx 29 2.625334 1 Li dzz + 94 2.623124 6 Li s 9 2.387465 1 Li pz + 95 2.305170 6 Li px 52 -2.189343 4 H s - Vector 96 Occ=0.000000D+00 E= 4.925552D-01 - MO Center= -4.5D-01, -7.5D-01, -3.9D-01, r^2= 1.4D+01 + Vector 97 Occ=0.000000D+00 E= 4.979963D-01 + MO Center= 3.0D-01, 2.3D+00, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.612552 1 Li dzz 24 3.475113 1 Li dxx - 9 3.089146 1 Li pz 102 2.782197 6 Li s - 97 2.681437 6 Li pz 7 2.509689 1 Li px - 95 2.396860 6 Li px 32 -2.198092 2 H s - 6 -2.059343 1 Li s 117 -1.991837 6 Li dzz + 102 -2.979600 6 Li s 98 2.955045 6 Li s + 24 -2.655598 1 Li dxx 29 -2.623647 1 Li dzz + 33 -2.632515 2 H s 53 -2.311967 4 H s + 7 -2.028341 1 Li px 95 -1.862966 6 Li px + 9 -1.789397 1 Li pz 6 1.743702 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.065773D-01 - MO Center= 6.1D-01, 2.9D+00, 6.5D-01, r^2= 1.2D+01 + Vector 98 Occ=0.000000D+00 E= 5.315933D-01 + MO Center= 6.0D-01, 2.7D+00, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.345181 6 Li s 53 -6.053965 4 H s - 33 -5.657883 2 H s 94 2.047022 6 Li s - 52 -1.845316 4 H s 99 -1.838904 6 Li px - 32 -1.794421 2 H s 101 -1.802022 6 Li pz - 68 1.761008 5 Li pz 124 1.762294 7 Li px + 33 4.378344 2 H s 53 4.219398 4 H s + 98 -3.686835 6 Li s 42 3.122381 3 H s + 149 -3.063589 8 H s 32 2.996057 2 H s + 52 2.846056 4 H s 102 -2.835462 6 Li s + 14 2.703101 1 Li s 150 2.519942 8 H s + + Vector 99 Occ=0.000000D+00 E= 5.357927D-01 + MO Center= -2.8D-01, -1.1D+00, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.563544 5 Li s 131 -3.170834 7 Li s + 124 2.706980 7 Li px 141 2.481933 7 Li dxx + 65 2.457290 5 Li s 7 2.249415 1 Li px + 88 -2.248568 5 Li dzz 68 -2.225224 5 Li pz + 33 -2.034367 2 H s 9 -2.011112 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.388108D-01 + MO Center= 1.6D-01, 2.1D-01, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.201814 4 H s 33 6.647347 2 H s + 102 5.574895 6 Li s 52 5.197766 4 H s + 32 4.563056 2 H s 98 -4.425558 6 Li s + 14 -3.382448 1 Li s 112 -2.835964 6 Li dxx + 95 2.640367 6 Li px 117 -2.639350 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.189729D-01 + MO Center= 2.0D-01, -1.4D+00, -4.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.326419 4 H s 32 8.777120 2 H s + 97 -3.795358 6 Li pz 95 3.464112 6 Li px + 33 3.249297 2 H s 68 3.137247 5 Li pz + 53 -3.020464 4 H s 65 3.020574 5 Li s + 123 -2.981610 7 Li s 124 -2.779971 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.354887D-01 + MO Center= -9.3D-02, -1.5D+00, 1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.491089 2 H s 52 7.403928 4 H s + 94 -5.910157 6 Li s 124 -3.543864 7 Li px + 6 -3.334249 1 Li s 68 -3.304672 5 Li pz + 95 3.053281 6 Li px 33 3.012251 2 H s + 97 2.732878 6 Li pz 123 -2.690115 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.658023D-01 + MO Center= -2.7D-02, -1.3D+00, 8.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.188432 2 H s 52 -0.930282 4 H s + 38 0.831149 2 H py 73 0.819401 5 Li s + 58 -0.813083 4 H py 131 -0.777241 7 Li s + 123 -0.444696 7 Li s 95 0.411413 6 Li px + 17 0.404467 1 Li pz 113 0.404679 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 7.012415D-01 + MO Center= 1.5D-02, -1.3D+00, -5.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.057941 2 H s 52 0.944072 4 H s + 94 -0.857302 6 Li s 58 0.848584 4 H py + 38 0.829156 2 H py 14 -0.820180 1 Li s + 102 0.612149 6 Li s 87 -0.460460 5 Li dyz + 142 -0.446085 7 Li dxy 95 0.441119 6 Li px + + Vector 105 Occ=0.000000D+00 E= 7.588401D-01 + MO Center= -3.9D-01, -1.5D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.991169 2 H s 52 -2.635718 4 H s + 9 -1.753372 1 Li pz 7 1.733615 1 Li px + 24 1.407160 1 Li dxx 29 -1.312028 1 Li dzz + 95 0.946473 6 Li px 57 0.875491 4 H px + 39 -0.864686 2 H pz 97 -0.792542 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.114290D-01 + MO Center= 2.2D-01, -1.3D+00, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.306371 2 H s 53 -1.086723 4 H s + 95 1.062661 6 Li px 112 -1.034034 6 Li dxx + 117 1.033705 6 Li dzz 32 1.025756 2 H s + 97 -1.020581 6 Li pz 52 -1.002969 4 H s + 59 -0.815228 4 H pz 37 0.791414 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.222982D-01 + MO Center= -9.9D-02, -7.4D-01, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.463425 1 Li s 52 -2.429390 4 H s + 32 -2.383907 2 H s 33 1.545930 2 H s + 53 1.487163 4 H s 98 -1.395380 6 Li s + 102 1.307460 6 Li s 14 -1.200788 1 Li s + 7 1.115803 1 Li px 9 1.070191 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.304248D-01 + MO Center= 6.8D-01, 3.9D+00, 6.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.510190 6 Li s 98 -1.600712 6 Li s + 33 1.280608 2 H s 53 1.280597 4 H s + 131 -1.014635 7 Li s 73 -0.909438 5 Li s + 6 0.888068 1 Li s 32 -0.851176 2 H s + 52 -0.848653 4 H s 148 -0.719872 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.520229D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.848771 3 H pz 156 0.848468 8 H pz + 47 0.843525 3 H px 154 -0.843623 8 H px + 33 0.270137 2 H s 53 -0.244322 4 H s + 32 0.238171 2 H s 52 -0.222263 4 H s + 73 -0.215678 5 Li s 131 0.210184 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.529835D-01 + MO Center= 7.9D-01, 4.5D+00, 8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.186289 3 H py 155 -1.188678 8 H py + 94 -0.384993 6 Li s 14 -0.366893 1 Li s + 73 0.366966 5 Li s 131 0.367465 7 Li s + 102 -0.362453 6 Li s 32 0.290346 2 H s + 52 0.275228 4 H s 98 -0.270039 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.923533D-01 + MO Center= -1.7D-01, -1.4D+00, -6.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.644273 7 Li s 65 1.505376 5 Li s + 94 -1.135257 6 Li s 127 1.047569 7 Li s + 33 -1.005294 2 H s 115 0.998226 6 Li dyy + 53 -0.985497 4 H s 98 -0.961654 6 Li s + 69 0.940048 5 Li s 37 0.709878 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115169D+00 + MO Center= -5.7D-02, -1.4D+00, -7.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.016032 5 Li dxy 139 -0.812753 7 Li dyz + 81 0.780117 5 Li dyz 110 -0.667575 6 Li dyz + 136 -0.649011 7 Li dxy 107 0.462408 6 Li dxy + 84 -0.457951 5 Li dxy 145 0.368582 7 Li dyz + 87 -0.242497 5 Li dyz 137 0.225194 7 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.119762D+00 + MO Center= -5.6D-01, -1.4D+00, 2.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.963922 7 Li dyz 107 -0.822560 6 Li dxy + 78 0.753617 5 Li dxy 110 -0.725347 6 Li dyz + 136 0.692552 7 Li dxy 81 0.540199 5 Li dyz + 14 -0.512848 1 Li s 145 -0.444626 7 Li dyz + 102 0.402153 6 Li s 113 0.389963 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.127519D+00 + MO Center= -1.7D+00, -1.4D+00, 6.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.835049 6 Li s 33 -1.536546 2 H s + 98 1.427895 6 Li s 102 -1.323994 6 Li s + 73 0.918939 5 Li s 137 0.909783 7 Li dxz + 32 -0.867630 2 H s 95 -0.843661 6 Li px + 140 0.718011 7 Li dzz 115 -0.629298 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130876D+00 + MO Center= 4.8D-01, -1.4D+00, -1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.167738 4 H s 33 -1.849350 2 H s + 131 -1.747066 7 Li s 73 1.500154 5 Li s + 52 1.028412 4 H s 79 -1.033086 5 Li dxz + 97 0.870364 6 Li pz 32 -0.798843 2 H s + 68 -0.718943 5 Li pz 85 0.713495 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134357D+00 + MO Center= 4.0D-01, -1.3D+00, -1.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.106236 6 Li dyz 78 0.968113 5 Li dxy + 107 0.954341 6 Li dxy 102 0.940588 6 Li s + 139 0.826593 7 Li dyz 116 -0.662488 6 Li dyz + 113 -0.598313 6 Li dxy 84 -0.492159 5 Li dxy + 94 -0.420357 6 Li s 145 -0.415148 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.141308D+00 + MO Center= -9.0D-02, -1.3D+00, 1.6D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.093499 2 H s 107 1.016779 6 Li dxy + 139 0.894913 7 Li dyz 110 -0.779346 6 Li dyz + 78 -0.749438 5 Li dxy 53 -0.681413 4 H s + 6 -0.536473 1 Li s 32 0.512403 2 H s + 81 0.489555 5 Li dyz 145 -0.467207 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.143634D+00 + MO Center= -4.8D-01, -1.4D+00, -5.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.311343 1 Li s 14 -3.990902 1 Li s + 10 1.988474 1 Li s 27 -1.683440 1 Li dyy + 131 1.580851 7 Li s 73 1.563977 5 Li s + 123 -1.293395 7 Li s 29 -0.956119 1 Li dzz + 65 -0.955446 5 Li s 24 -0.940846 1 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.146541D+00 + MO Center= 3.9D-01, -1.3D+00, 2.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.568749 6 Li s 6 -2.467499 1 Li s + 65 2.342700 5 Li s 53 -2.187235 4 H s + 123 2.125306 7 Li s 98 1.954349 6 Li s + 102 -1.807721 6 Li s 115 -1.702729 6 Li dyy + 33 -1.610822 2 H s 14 1.433414 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.161550D+00 + MO Center= -3.1D-01, -1.4D+00, -2.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.905909 4 H s 33 2.863061 2 H s + 65 2.791978 5 Li s 123 -2.781335 7 Li s + 32 1.845432 2 H s 52 -1.793894 4 H s + 69 1.493086 5 Li s 127 -1.381099 7 Li s + 135 0.999001 7 Li dxx 95 0.984154 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.167443D+00 + MO Center= -6.2D-01, -1.4D+00, -3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.241204 7 Li dxy 81 1.175871 5 Li dyz + 102 0.676401 6 Li s 142 -0.633998 7 Li dxy + 87 -0.596560 5 Li dyz 33 -0.593294 2 H s + 98 0.549010 6 Li s 6 0.530618 1 Li s + 123 0.527994 7 Li s 139 -0.519660 7 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.175439D+00 + MO Center= 4.7D-01, -1.3D+00, 6.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.894140 1 Li s 94 -1.816482 6 Li s + 108 1.768917 6 Li dxz 123 1.674190 7 Li s + 114 -1.509697 6 Li dxz 14 -1.359911 1 Li s + 65 1.186534 5 Li s 102 0.963343 6 Li s + 97 0.759767 6 Li pz 95 0.713396 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.178891D+00 + MO Center= 3.0D-02, -1.3D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.104114 5 Li dyz 136 -1.018064 7 Li dxy + 110 0.868372 6 Li dyz 107 -0.836175 6 Li dxy + 87 -0.615619 5 Li dyz 142 0.578567 7 Li dxy + 116 -0.537580 6 Li dyz 113 0.521802 6 Li dxy + 78 -0.288884 5 Li dxy 139 0.273177 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.191701D+00 + MO Center= -6.9D-01, -1.4D+00, -8.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.736486 5 Li s 123 -2.527246 7 Li s + 69 1.899989 5 Li s 127 -1.822941 7 Li s + 73 -1.785380 5 Li s 131 1.694842 7 Li s + 13 1.188536 1 Li pz 11 -1.174955 1 Li px + 86 -1.044470 5 Li dyy 85 -1.014742 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196221D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.315783 1 Li dyz 19 1.291281 1 Li dxy + 6 0.944634 1 Li s 28 -0.752711 1 Li dyz + 25 -0.742257 1 Li dxy 94 -0.623680 6 Li s + 27 -0.501532 1 Li dyy 14 -0.449966 1 Li s + 20 -0.437694 1 Li dxz 26 0.408843 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.206081D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.253356 6 Li s 6 -3.594703 1 Li s + 10 -1.782872 1 Li s 112 -1.754256 6 Li dxx + 117 -1.756439 6 Li dzz 115 -1.673808 6 Li dyy + 65 -1.626289 5 Li s 27 1.605678 1 Li dyy + 26 -1.557753 1 Li dxz 123 -1.510074 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244563D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.405864 1 Li dxy 22 -1.381476 1 Li dyz + 25 -0.972248 1 Li dxy 28 0.959111 1 Li dyz + 123 -0.459874 7 Li s 65 0.379231 5 Li s + 145 0.365042 7 Li dyz 84 -0.359603 5 Li dxy + 33 0.290452 2 H s 127 -0.227053 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.276603D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.000629 5 Li s 131 -1.760861 7 Li s + 15 -1.140511 1 Li px 17 1.138360 1 Li pz + 33 1.060098 2 H s 52 1.017772 4 H s + 23 0.881916 1 Li dzz 18 -0.863469 1 Li dxx + 123 -0.821243 7 Li s 53 -0.746814 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330657D+00 + MO Center= -7.8D-01, -1.3D+00, -7.7D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.012604 5 Li s 123 5.007122 7 Li s + 14 4.170094 1 Li s 6 -3.560034 1 Li s + 94 -2.083859 6 Li s 131 -1.908867 7 Li s + 73 -1.758463 5 Li s 27 1.700468 1 Li dyy + 26 1.511198 1 Li dxz 33 -1.397734 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343235D+00 + MO Center= 7.4D-01, 4.3D+00, 7.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.386301 3 H s 148 -6.385427 8 H s + 47 2.791738 3 H px 49 2.780156 3 H pz + 154 2.791957 8 H px 156 2.780392 8 H pz + 14 1.742857 1 Li s 123 1.410893 7 Li s + 65 1.402030 5 Li s 102 -1.185042 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.411862D+00 + MO Center= -2.3D-01, -1.4D+00, -6.1D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.798992 5 Li s 123 4.910286 7 Li s + 94 -3.326904 6 Li s 83 -2.312937 5 Li dxx + 86 -2.148807 5 Li dyy 88 -2.059718 5 Li dzz + 146 -1.974412 7 Li dzz 98 -1.896843 6 Li s + 144 -1.834306 7 Li dyy 141 -1.750089 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.453321D+00 + MO Center= -3.9D-01, -1.4D+00, 8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.749708 7 Li s 65 -9.081868 5 Li s + 141 -3.919177 7 Li dxx 146 -3.933324 7 Li dzz + 144 -3.681041 7 Li dyy 83 3.318061 5 Li dxx + 88 3.333919 5 Li dzz 86 3.094189 5 Li dyy + 135 -2.259723 7 Li dxx 33 2.047571 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507055D+00 + MO Center= -3.9D-01, -1.4D+00, -6.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.444036 5 Li s 123 11.402499 7 Li s + 6 7.677614 1 Li s 94 6.555877 6 Li s + 88 -5.045226 5 Li dzz 33 4.635708 2 H s + 53 4.640897 4 H s 141 -4.643886 7 Li dxx + 83 -4.276370 5 Li dxx 86 -4.250787 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.536047D+00 + MO Center= 5.7D-01, -1.3D+00, 4.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.155402 6 Li s 112 -6.937355 6 Li dxx + 117 -6.924591 6 Li dzz 65 -6.493609 5 Li s + 115 -6.227368 6 Li dyy 6 6.069293 1 Li s + 123 -5.439753 7 Li s 109 -3.648817 6 Li dyy + 90 -3.392221 6 Li s 106 -3.014345 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.543620D+00 + MO Center= -5.6D-01, -1.4D+00, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.629629 7 Li s 65 12.059414 5 Li s + 141 4.638616 7 Li dxx 88 -4.439831 5 Li dzz + 146 4.284572 7 Li dzz 83 -4.079890 5 Li dxx + 144 4.023010 7 Li dyy 86 -3.854149 5 Li dyy + 138 2.411940 7 Li dyy 80 -2.291279 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631002D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.291873 1 Li s 24 -7.745460 1 Li dxx + 29 -7.770227 1 Li dzz 94 -7.740799 6 Li s + 27 -6.462607 1 Li dyy 21 -3.973676 1 Li dyy + 2 -3.654307 1 Li s 117 3.550206 6 Li dzz + 112 3.526994 6 Li dxx 18 -3.252986 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.248629D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.731998 6 Li s 41 -1.440872 3 H s + 148 -1.416388 8 H s 131 -1.362526 7 Li s + 73 -1.275424 5 Li s 40 1.125488 3 H s + 147 1.120865 8 H s 33 1.113720 2 H s + 53 1.083920 4 H s 42 1.040817 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368061D+00 + MO Center= 8.0D-01, 4.6D+00, 8.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.702035 3 H s 148 -3.707994 8 H s + 102 2.379686 6 Li s 149 1.981882 8 H s + 42 -1.968703 3 H s 14 -1.739076 1 Li s + 150 -1.388615 8 H s 43 1.344676 3 H s + 40 -1.096227 3 H s 147 1.101282 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.429363D+00 + MO Center= 3.0D-01, -1.4D+00, -3.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.461721 4 H s 32 4.288146 2 H s + 51 -2.468612 4 H s 31 -1.923185 2 H s + 68 -1.793580 5 Li pz 97 1.497990 6 Li pz + 124 -1.413810 7 Li px 117 -1.358296 6 Li dzz + 53 1.346823 4 H s 50 1.328594 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.446599D+00 + MO Center= -2.7D-01, -1.4D+00, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.551273 2 H s 52 -4.181848 4 H s + 31 -2.439789 2 H s 51 1.856267 4 H s + 95 1.799964 6 Li px 124 -1.647923 7 Li px + 33 1.631190 2 H s 97 -1.456298 6 Li pz + 30 1.324353 2 H s 68 1.212905 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.234517D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.908781 6 Li s 41 -0.558602 3 H s + 148 -0.547386 8 H s 44 -0.519049 3 H px + 151 0.520633 8 H px 46 -0.516898 3 H pz + 153 0.518491 8 H pz 98 -0.430795 6 Li s + 131 -0.429630 7 Li s 73 -0.409195 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543539D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.887421 7 Li s 73 0.873940 5 Li s + 44 0.590567 3 H px 46 -0.593513 3 H pz + 151 0.587126 8 H px 153 -0.589984 8 H pz + 17 0.324426 1 Li pz 15 -0.317863 1 Li px + 49 0.285430 3 H pz 47 -0.283982 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.563888D+00 + MO Center= 8.0D-01, 4.5D+00, 8.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.367373 6 Li s 33 -1.097983 2 H s + 53 -1.070980 4 H s 45 -0.830618 3 H py + 152 -0.832161 8 H py 48 0.409043 3 H py + 155 0.407998 8 H py 99 -0.337254 6 Li px + 101 -0.336821 6 Li pz 94 0.316062 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698444D+00 + MO Center= 7.4D-03, -1.4D+00, 1.3D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880983 2 H py 55 -0.875614 4 H py + 38 -0.555729 2 H py 58 0.549994 4 H py + 73 -0.141081 5 Li s 131 0.136536 7 Li s + 116 0.129223 6 Li dyz 113 -0.128558 6 Li dxy + 32 -0.124309 2 H s 52 0.112239 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.723180D+00 + MO Center= 1.9D-02, -1.4D+00, -9.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881428 2 H py 55 0.885405 4 H py + 38 -0.572172 2 H py 58 -0.572385 4 H py + 32 -0.172524 2 H s 14 0.163340 1 Li s + 52 -0.152085 4 H s 102 -0.145215 6 Li s + 87 0.137489 5 Li dyz 96 0.137064 6 Li py + + Vector 146 Occ=0.000000D+00 E= 3.825549D+00 + MO Center= 2.7D-01, -1.4D+00, -3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.487999 1 Li s 54 -0.956721 4 H px + 57 0.718509 4 H px 36 -0.695115 2 H pz + 7 0.668251 1 Li px 52 -0.640541 4 H s + 10 -0.598387 1 Li s 39 0.523122 2 H pz + 9 0.467224 1 Li pz 102 0.461083 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.836774D+00 + MO Center= -2.9D-01, -1.4D+00, 2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.007321 2 H pz 131 0.902681 7 Li s + 73 -0.871260 5 Li s 54 -0.772565 4 H px + 39 -0.765982 2 H pz 32 0.754632 2 H s + 9 -0.711071 1 Li pz 52 -0.650772 4 H s + 57 0.584816 4 H px 7 0.536543 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.846542D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.642203 3 H pz 153 0.645318 8 H pz + 44 0.638730 3 H px 151 -0.641764 8 H px + 49 0.466715 3 H pz 156 -0.468050 8 H pz + 47 -0.464200 3 H px 154 0.465459 8 H px + 73 0.099257 5 Li s 131 -0.096881 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847319D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902781 3 H py 152 -0.900082 8 H py + 48 -0.656704 3 H py 155 0.653959 8 H py + 102 0.182122 6 Li s 131 -0.153956 7 Li s + 73 -0.141515 5 Li s 14 0.115105 1 Li s + 10 -0.109931 1 Li s 32 -0.092799 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.995259D+00 + MO Center= 6.6D-01, -1.4D+00, -6.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.574014 5 Li s 56 -1.139724 4 H pz + 59 1.034520 4 H pz 94 -0.935813 6 Li s + 123 -0.709184 7 Li s 34 0.600357 2 H px + 37 -0.550307 2 H px 86 -0.473473 5 Li dyy + 131 0.426999 7 Li s 73 -0.391351 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.005958D+00 + MO Center= -6.0D-01, -1.4D+00, 7.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.712760 6 Li s 123 -1.611134 7 Li s + 34 1.075028 2 H px 37 -0.990231 2 H px + 65 -0.822849 5 Li s 115 -0.749286 6 Li dyy + 117 -0.622930 6 Li dzz 6 0.560084 1 Li s + 112 -0.510176 6 Li dxx 109 -0.503475 6 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.316277D+00 + MO Center= -3.0D-01, -1.4D+00, -1.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.110492 6 Li s 123 3.023152 7 Li s + 65 2.874486 5 Li s 6 -1.555502 1 Li s + 33 -0.956721 2 H s 89 -0.924840 6 Li s + 53 -0.913524 4 H s 118 -0.880498 7 Li s + 60 -0.830333 5 Li s 90 0.737583 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338221D+00 + MO Center= -6.7D-01, -1.4D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.355148 5 Li s 123 -3.283146 7 Li s + 60 -1.147871 5 Li s 118 1.129378 7 Li s + 61 0.915120 5 Li s 119 -0.903122 7 Li s + 73 0.865128 5 Li s 131 -0.858719 7 Li s + 83 -0.839782 5 Li dxx 86 -0.841103 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372524D+00 + MO Center= -7.7D-01, -1.5D+00, -8.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.313144 1 Li s 65 1.651280 5 Li s + 123 1.562324 7 Li s 1 -1.240638 1 Li s + 102 -1.031686 6 Li s 2 1.024409 1 Li s + 98 0.839956 6 Li s 27 -0.829864 1 Li dyy + 24 -0.776576 1 Li dxx 29 -0.773252 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427880D+00 + MO Center= 1.3D-01, -1.4D+00, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.654329 6 Li s 6 2.624292 1 Li s + 89 -1.201664 6 Li s 90 1.079155 6 Li s + 1 -0.853832 1 Li s 106 -0.717085 6 Li dxx + 111 -0.710621 6 Li dzz 27 -0.684560 1 Li dyy + 24 -0.666793 1 Li dxx 2 0.661374 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.039371D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.633522 3 H s 148 -1.634114 8 H s + 47 0.934318 3 H px 49 0.930449 3 H pz + 154 0.933733 8 H px 156 0.929844 8 H pz + 44 -0.821617 3 H px 46 -0.818216 3 H pz + 151 -0.820898 8 H px 153 -0.817474 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782319D+00 + Vector 1 Occ=1.000000D+00 E=-1.781956D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586959 7 Li s 119 0.436901 7 Li s + 123 0.069071 7 Li s 33 0.054751 2 H s + 131 -0.052412 7 Li s 141 -0.039551 7 Li dxx + 146 -0.034302 7 Li dzz 144 -0.032028 7 Li dyy + 98 -0.029073 6 Li s 32 0.027888 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781117D+00 MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436940 5 Li s + 60 0.586967 5 Li s 61 0.436857 5 Li s + 65 0.070062 5 Li s 53 0.052212 4 H s + 73 -0.050726 5 Li s 88 -0.039975 5 Li dzz + 83 -0.034378 5 Li dxx 86 -0.032111 5 Li dyy + 98 -0.028821 6 Li s 52 0.027808 4 H s - Vector 2 Occ=1.000000D+00 E=-1.780662D+00 - MO Center= -3.1D+00, -1.4D+00, 1.6D+00, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771544D+00 + MO Center= 9.9D-01, -1.3D+00, 9.9D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586949 7 Li s 119 0.436953 7 Li s + 89 0.587378 6 Li s 90 0.434288 6 Li s + 94 0.074973 6 Li s 33 0.048482 2 H s + 53 0.046835 4 H s 112 -0.045584 6 Li dxx + 117 -0.045642 6 Li dzz 115 -0.037532 6 Li dyy + 102 -0.029608 6 Li s 32 0.025704 2 H s - Vector 3 Occ=1.000000D+00 E=-1.771742D+00 - MO Center= 9.3D-01, -8.6D-01, 9.2D-01, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751611D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587369 6 Li s 90 0.434430 6 Li s + 1 0.587397 1 Li s 2 0.432864 1 Li s + 6 0.100241 1 Li s 29 -0.049685 1 Li dzz + 24 -0.049245 1 Li dxx 27 -0.041076 1 Li dyy + 14 -0.039502 1 Li s 98 -0.026946 6 Li s + 10 0.025886 1 Li s - Vector 4 Occ=1.000000D+00 E=-1.752655D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.371049D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587379 1 Li s 2 0.433002 1 Li s + 41 0.247245 3 H s 148 0.247510 8 H s + 42 0.191378 3 H s 149 0.183357 8 H s + 40 0.182114 3 H s 147 0.181817 8 H s + 102 0.138001 6 Li s 73 -0.062665 5 Li s + 131 -0.060460 7 Li s 98 0.055455 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.423719D-01 - MO Center= 8.7D-01, 4.4D+00, 8.9D-01, r^2= 9.4D-01 + Vector 6 Occ=1.000000D+00 E=-2.900257D-01 + MO Center= -1.2D-01, -1.4D+00, 6.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246530 3 H s 148 0.247060 8 H s - 102 0.209029 6 Li s 42 0.197977 3 H s - 40 0.182238 3 H s 147 0.181690 8 H s - 149 0.180563 8 H s + 32 0.367605 2 H s 52 0.327165 4 H s + 31 0.174267 2 H s 6 0.163939 1 Li s + 51 0.156656 4 H s 94 0.144883 6 Li s + 30 0.121478 2 H s 50 0.109562 4 H s + 90 -0.084424 6 Li s 123 0.084395 7 Li s - Vector 6 Occ=1.000000D+00 E=-2.885565D-01 - MO Center= -7.5D-02, -1.3D+00, -3.1D-02, r^2= 3.9D+00 + Vector 7 Occ=1.000000D+00 E=-2.628161D-01 + MO Center= 8.4D-02, -1.4D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.342812 2 H s 52 0.337499 4 H s - 31 0.167819 2 H s 6 0.166202 1 Li s - 51 0.163371 4 H s 94 0.157119 6 Li s + 52 -0.383551 4 H s 32 0.355192 2 H s + 51 -0.193134 4 H s 31 0.178196 2 H s + 65 -0.134192 5 Li s 50 -0.129619 4 H s + 123 0.122339 7 Li s 30 0.119190 2 H s + 61 0.060095 5 Li s 119 -0.056100 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.619202D-01 - MO Center= -2.4D-02, -1.3D+00, -7.7D-02, r^2= 4.6D+00 + Vector 8 Occ=0.000000D+00 E=-1.582900D-01 + MO Center= -1.9D+00, -1.4D+00, -4.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.368512 4 H s 32 0.361122 2 H s - 51 -0.187131 4 H s 31 0.184108 2 H s + 127 0.525165 7 Li s 123 0.481874 7 Li s + 69 0.386845 5 Li s 65 0.347027 5 Li s + 102 -0.303966 6 Li s 131 0.270085 7 Li s + 33 -0.258588 2 H s 124 -0.210264 7 Li px + 53 -0.173112 4 H s 68 -0.147654 5 Li pz - Vector 8 Occ=0.000000D+00 E=-1.580300D-01 - MO Center= -3.5D-01, -1.4D+00, -1.7D+00, r^2= 2.1D+01 + Vector 9 Occ=0.000000D+00 E=-1.551368D-01 + MO Center= -1.7D-02, -1.4D+00, -1.8D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.500633 5 Li s 65 0.463905 5 Li s - 127 0.410384 7 Li s 123 0.367384 7 Li s - 102 -0.302176 6 Li s 73 0.243737 5 Li s - 53 -0.230970 4 H s 68 -0.208034 5 Li pz - 33 -0.182948 2 H s 124 -0.157362 7 Li px + 73 0.573568 5 Li s 131 -0.528457 7 Li s + 65 0.475960 5 Li s 69 0.465272 5 Li s + 123 -0.347609 7 Li s 127 -0.332578 7 Li s + 53 -0.256304 4 H s 17 0.249559 1 Li pz + 68 -0.237800 5 Li pz 15 -0.229657 1 Li px - Vector 9 Occ=0.000000D+00 E=-1.549818D-01 - MO Center= -1.6D+00, -1.4D+00, -2.8D-01, r^2= 2.3D+01 + Vector 10 Occ=0.000000D+00 E=-1.456114D-01 + MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.547162 7 Li s 73 -0.490362 5 Li s - 123 0.461037 7 Li s 127 0.461375 7 Li s - 65 -0.366839 5 Li s 69 -0.351556 5 Li s - 33 -0.257379 2 H s 15 0.227782 1 Li px - 124 -0.228661 7 Li px 17 -0.223936 1 Li pz + 98 0.774156 6 Li s 14 -0.546706 1 Li s + 102 0.379344 6 Li s 94 0.268540 6 Li s + 10 -0.258555 1 Li s 6 -0.175896 1 Li s + 97 0.149375 6 Li pz 73 0.143823 5 Li s + 95 0.142389 6 Li px 101 0.129858 6 Li pz - Vector 10 Occ=0.000000D+00 E=-1.441217D-01 - MO Center= 1.6D+00, -6.7D-01, 1.6D+00, r^2= 8.8D+00 + Vector 11 Occ=0.000000D+00 E=-1.254155D-01 + MO Center= -3.0D-01, -2.0D+00, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.667792 6 Li s 14 -0.537185 1 Li s - 102 0.375491 6 Li s 94 0.310863 6 Li s - 10 -0.195458 1 Li s 6 -0.189750 1 Li s - 99 0.161889 6 Li px 101 0.159660 6 Li pz + 14 0.485448 1 Li s 100 -0.314647 6 Li py + 102 -0.312826 6 Li s 10 0.290029 1 Li s + 98 0.268931 6 Li s 53 -0.203737 4 H s + 129 -0.203488 7 Li py 71 -0.184844 5 Li py + 33 -0.181399 2 H s 125 -0.119484 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.253054D-01 - MO Center= -3.8D-01, -2.3D+00, -4.1D-01, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.227155D-01 + MO Center= -1.1D+00, -1.0D+00, -1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.669633 1 Li s 10 0.465431 1 Li s - 102 -0.402792 6 Li s 98 0.317724 6 Li s - 53 -0.274290 4 H s 33 -0.259826 2 H s - 100 -0.241523 6 Li py 71 -0.182880 5 Li py - 129 -0.180320 7 Li py + 14 1.070341 1 Li s 10 0.848513 1 Li s + 73 -0.477685 5 Li s 131 -0.403386 7 Li s + 53 -0.251576 4 H s 33 -0.241868 2 H s + 6 0.199889 1 Li s 130 -0.181029 7 Li pz + 70 -0.175756 5 Li px 95 0.139023 6 Li px - Vector 12 Occ=0.000000D+00 E=-1.216803D-01 - MO Center= -9.5D-01, -9.0D-01, -9.5D-01, r^2= 1.6D+01 + Vector 13 Occ=0.000000D+00 E=-1.080730D-01 + MO Center= 1.6D-01, -1.3D+00, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.855250 1 Li s 10 0.794086 1 Li s - 131 -0.431801 7 Li s 73 -0.401174 5 Li s - 100 0.228434 6 Li py 70 -0.179842 5 Li px - 130 -0.178942 7 Li pz 33 -0.166144 2 H s - 53 -0.161405 4 H s 6 0.152691 1 Li s + 33 0.599810 2 H s 53 -0.588315 4 H s + 99 0.446655 6 Li px 101 -0.442063 6 Li pz + 70 0.325228 5 Li px 130 -0.321538 7 Li pz + 131 0.236616 7 Li s 73 -0.219890 5 Li s + 128 -0.154043 7 Li px 105 -0.150794 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.079320D-01 - MO Center= 8.9D-02, -1.0D+00, 3.0D-02, r^2= 2.3D+01 + Vector 14 Occ=0.000000D+00 E=-1.037608D-01 + MO Center= -6.6D-01, -1.4D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.619895 4 H s 33 0.609685 2 H s - 101 -0.438743 6 Li pz 99 0.435505 6 Li px - 70 0.288451 5 Li px 130 -0.284315 7 Li pz - 71 0.178059 5 Li py 129 -0.171941 7 Li py - 105 -0.168943 6 Li pz 103 0.163228 6 Li px + 71 0.497355 5 Li py 129 -0.496892 7 Li py + 131 -0.280025 7 Li s 73 0.267445 5 Li s + 125 -0.192954 7 Li py 67 0.190978 5 Li py + 63 0.090678 5 Li py 70 -0.090317 5 Li px + 121 -0.089556 7 Li py 130 0.087758 7 Li pz - Vector 14 Occ=0.000000D+00 E=-1.033639D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 2.4D+01 + Vector 15 Occ=0.000000D+00 E=-8.980558D-02 + MO Center= 4.2D-01, -9.3D-01, 4.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.460238 5 Li py 129 -0.455317 7 Li py - 70 -0.190619 5 Li px 130 0.188160 7 Li pz - 67 0.179586 5 Li py 125 -0.177554 7 Li py + 14 0.947254 1 Li s 100 -0.920650 6 Li py + 53 -0.832956 4 H s 33 -0.828438 2 H s + 102 -0.777117 6 Li s 43 0.706363 3 H s + 150 -0.619647 8 H s 98 0.504364 6 Li s + 12 0.379663 1 Li py 104 -0.288267 6 Li py - Vector 15 Occ=0.000000D+00 E=-8.929863D-02 - MO Center= 1.7D-01, -6.9D-01, 1.6D-01, r^2= 2.8D+01 + Vector 16 Occ=0.000000D+00 E=-8.758440D-02 + MO Center= 3.3D-01, -8.5D-01, 2.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.555314 6 Li s 33 -1.336869 2 H s - 53 -1.333369 4 H s 100 -0.703007 6 Li py - 43 0.696327 3 H s 98 0.599382 6 Li s - 150 -0.601089 8 H s 69 0.520210 5 Li s - 127 0.510327 7 Li s 14 -0.449561 1 Li s + 102 2.643030 6 Li s 14 -1.895582 1 Li s + 33 -1.050166 2 H s 53 -1.045187 4 H s + 127 0.567743 7 Li s 69 0.548217 5 Li s + 103 -0.526715 6 Li px 128 0.527072 7 Li px + 105 -0.519856 6 Li pz 72 0.514668 5 Li pz - Vector 16 Occ=0.000000D+00 E=-8.668809D-02 - MO Center= 4.8D-01, -8.2D-01, 4.9D-01, r^2= 2.6D+01 + Vector 17 Occ=0.000000D+00 E=-7.640849D-02 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.175782 1 Li s 102 -1.606260 6 Li s - 98 0.826505 6 Li s 100 -0.829863 6 Li py - 131 -0.473010 7 Li s 73 -0.451815 5 Li s - 12 0.420877 1 Li py 43 0.401779 3 H s - 150 -0.394491 8 H s 72 -0.331919 5 Li pz + 131 -3.102980 7 Li s 73 2.935128 5 Li s + 53 -1.509993 4 H s 33 1.453953 2 H s + 17 1.245769 1 Li pz 15 -1.191260 1 Li px + 101 -0.821078 6 Li pz 99 0.800130 6 Li px + 69 0.701235 5 Li s 127 -0.702566 7 Li s - Vector 17 Occ=0.000000D+00 E=-7.661800D-02 - MO Center= 4.5D-01, -9.3D-01, 3.7D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.353256D-02 + MO Center= -4.6D-01, -8.7D-01, -4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.203509 7 Li s 73 2.068462 5 Li s - 53 -1.436748 4 H s 33 1.427882 2 H s - 17 0.920082 1 Li pz 15 -0.887789 1 Li px - 101 -0.827274 6 Li pz 99 0.803117 6 Li px - 70 -0.574698 5 Li px 127 -0.570599 7 Li s + 14 7.691357 1 Li s 73 -3.521554 5 Li s + 131 -3.089991 7 Li s 15 1.221884 1 Li px + 17 1.026720 1 Li pz 33 -0.874098 2 H s + 53 -0.864359 4 H s 76 -0.827152 5 Li pz + 132 -0.757500 7 Li px 11 0.690508 1 Li px - Vector 18 Occ=0.000000D+00 E=-7.405482D-02 - MO Center= 9.3D-02, -2.4D-01, 8.2D-02, r^2= 3.0D+01 + Vector 19 Occ=0.000000D+00 E=-7.171803D-02 + MO Center= 9.9D-02, 1.1D-01, 8.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.310792 1 Li s 131 -2.212447 7 Li s - 73 -2.192999 5 Li s 102 -1.564719 6 Li s - 43 1.073562 3 H s 150 -1.001129 8 H s - 15 0.923769 1 Li px 17 0.906225 1 Li pz - 16 0.585757 1 Li py 11 0.580988 1 Li px + 102 5.453392 6 Li s 14 -3.581124 1 Li s + 43 -1.012914 3 H s 150 1.015912 8 H s + 12 -0.880959 1 Li py 131 -0.812157 7 Li s + 73 -0.796067 5 Li s 103 -0.796537 6 Li px + 105 -0.770303 6 Li pz 16 -0.701608 1 Li py - Vector 19 Occ=0.000000D+00 E=-7.166177D-02 - MO Center= 2.1D-01, 4.0D-01, 2.6D-01, r^2= 3.6D+01 + Vector 20 Occ=0.000000D+00 E=-6.535989D-02 + MO Center= 1.4D+00, -5.0D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.705297 6 Li s 73 -1.924276 5 Li s - 131 -1.862953 7 Li s 150 0.857468 8 H s - 12 -0.709339 1 Li py 43 -0.712079 3 H s - 14 0.632113 1 Li s 103 -0.579752 6 Li px - 76 -0.565264 5 Li pz 105 -0.563305 6 Li pz + 102 6.451468 6 Li s 14 -4.280116 1 Li s + 150 0.884087 8 H s 43 -0.755935 3 H s + 12 0.742330 1 Li py 103 -0.731917 6 Li px + 73 -0.726065 5 Li s 105 -0.725997 6 Li pz + 17 -0.629146 1 Li pz 98 -0.596604 6 Li s - Vector 20 Occ=0.000000D+00 E=-6.754285D-02 - MO Center= 7.4D-01, -2.7D-01, 7.5D-01, r^2= 3.7D+01 + Vector 21 Occ=0.000000D+00 E=-6.112836D-02 + MO Center= -1.3D-01, -6.1D-01, -8.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.322111 6 Li s 73 -0.991892 5 Li s - 131 -0.988514 7 Li s 98 -0.863571 6 Li s - 12 0.857230 1 Li py 150 0.648582 8 H s - 16 0.472299 1 Li py 129 -0.471028 7 Li py - 43 -0.465099 3 H s 71 -0.463223 5 Li py + 102 3.973831 6 Li s 98 2.950383 6 Li s + 14 -2.013474 1 Li s 33 -2.012693 2 H s + 53 -1.948547 4 H s 43 -1.145042 3 H s + 73 -1.113876 5 Li s 131 -0.950157 7 Li s + 101 -0.941608 6 Li pz 99 -0.926024 6 Li px - Vector 21 Occ=0.000000D+00 E=-6.069700D-02 - MO Center= 1.4D-01, -1.5D+00, 1.2D-01, r^2= 4.4D+01 + Vector 22 Occ=0.000000D+00 E=-5.624315D-02 + MO Center= 3.2D-01, -8.6D-01, 6.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.138818 1 Li s 98 1.977709 6 Li s - 33 -1.755134 2 H s 53 -1.751923 4 H s - 43 -1.265216 3 H s 102 -1.037649 6 Li s - 73 -0.975305 5 Li s 131 -0.971931 7 Li s - 150 0.963639 8 H s 101 -0.602131 6 Li pz + 131 -9.089328 7 Li s 73 8.559961 5 Li s + 17 1.934166 1 Li pz 15 -1.875012 1 Li px + 132 -1.866668 7 Li px 103 -1.810930 6 Li px + 76 1.765824 5 Li pz 105 1.696050 6 Li pz + 127 -1.500580 7 Li s 69 1.488945 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.623149D-02 - MO Center= 4.2D-01, -6.6D-01, 3.6D-01, r^2= 4.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.383502D-02 + MO Center= -9.9D-01, -1.5D+00, -9.5D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.752764 7 Li s 73 6.501005 5 Li s - 105 1.734414 6 Li pz 103 -1.707897 6 Li px - 132 -1.557429 7 Li px 76 1.505845 5 Li pz - 127 -1.346045 7 Li s 101 1.334275 6 Li pz - 99 -1.317591 6 Li px 69 1.289130 5 Li s + 102 4.529985 6 Li s 73 -3.281539 5 Li s + 131 -1.772056 7 Li s 10 -0.993146 1 Li s + 105 -0.987877 6 Li pz 103 -0.736351 6 Li px + 98 0.578894 6 Li s 127 0.546037 7 Li s + 76 -0.538218 5 Li pz 150 0.489126 8 H s - Vector 23 Occ=0.000000D+00 E=-5.428488D-02 - MO Center= -1.2D+00, -1.6D+00, -1.7D+00, r^2= 6.2D+01 + Vector 24 Occ=0.000000D+00 E=-5.036973D-02 + MO Center= 1.6D+00, 9.4D-02, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.234803 7 Li s 102 -1.834585 6 Li s - 73 1.673975 5 Li s 14 -1.100319 1 Li s - 17 -0.479446 1 Li pz 69 -0.463078 5 Li s - 10 0.418080 1 Li s 103 0.367719 6 Li px - 127 -0.340427 7 Li s 15 -0.328197 1 Li px + 102 13.889822 6 Li s 14 -10.073951 1 Li s + 98 3.195922 6 Li s 105 -2.829380 6 Li pz + 103 -2.699443 6 Li px 10 -2.578333 1 Li s + 73 -2.420661 5 Li s 150 2.022394 8 H s + 43 -2.011521 3 H s 17 -1.958741 1 Li pz - Vector 24 Occ=0.000000D+00 E=-4.959805D-02 - MO Center= -1.4D+00, -1.3D+00, -1.5D+00, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E=-4.878451D-02 + MO Center= -1.3D+00, -1.3D+00, -1.4D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.818536 7 Li s 73 7.640774 5 Li s - 17 2.224807 1 Li pz 15 -2.207036 1 Li px - 132 -2.052711 7 Li px 76 1.984179 5 Li pz - 69 1.624949 5 Li s 127 -1.509156 7 Li s - 103 -1.357071 6 Li px 74 -1.311044 5 Li px + 131 -7.906867 7 Li s 73 7.420651 5 Li s + 15 -2.441821 1 Li px 17 2.408274 1 Li pz + 132 -1.893882 7 Li px 76 1.804779 5 Li pz + 127 -1.768229 7 Li s 69 1.727975 5 Li s + 134 1.418744 7 Li pz 74 -1.301870 5 Li px - Vector 25 Occ=0.000000D+00 E=-4.915066D-02 - MO Center= -7.5D-01, -1.0D+00, -3.7D-01, r^2= 5.3D+01 + Vector 26 Occ=0.000000D+00 E=-4.748656D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.452644 6 Li s 10 -2.522407 1 Li s - 14 -2.395392 1 Li s 150 1.685377 8 H s - 43 -1.628536 3 H s 73 -1.463719 5 Li s - 105 -0.951709 6 Li pz 131 0.771832 7 Li s - 127 0.689854 7 Li s 134 -0.639606 7 Li pz + 14 4.766985 1 Li s 131 -3.403566 7 Li s + 10 2.868737 1 Li s 73 -2.597494 5 Li s + 134 1.174278 7 Li pz 98 1.163755 6 Li s + 33 -1.117536 2 H s 53 -1.101567 4 H s + 74 1.059897 5 Li px 127 -0.860599 7 Li s - Vector 26 Occ=0.000000D+00 E=-4.669680D-02 - MO Center= 6.2D-01, -3.0D-01, 6.2D-01, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-4.457347D-02 + MO Center= 7.5D-01, -1.4D+00, 3.2D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.649421 1 Li s 73 -6.546647 5 Li s - 131 -5.040948 7 Li s 102 4.514531 6 Li s - 150 1.912903 8 H s 43 -1.817257 3 H s - 98 1.774712 6 Li s 74 1.479881 5 Li px - 105 -1.451072 6 Li pz 10 1.436401 1 Li s + 131 -20.384149 7 Li s 73 20.207873 5 Li s + 17 7.017931 1 Li pz 15 -6.912162 1 Li px + 74 -3.430673 5 Li px 134 3.431763 7 Li pz + 76 2.814098 5 Li pz 132 -2.779388 7 Li px + 103 -2.551269 6 Li px 105 2.463105 6 Li pz - Vector 27 Occ=0.000000D+00 E=-4.592930D-02 - MO Center= 2.1D-01, -1.6D+00, 4.9D-01, r^2= 6.7D+01 + Vector 28 Occ=0.000000D+00 E=-4.287345D-02 + MO Center= -7.6D-01, -1.4D+00, -6.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.605068 7 Li s 73 16.452167 5 Li s - 17 5.782768 1 Li pz 15 -5.647512 1 Li px - 134 2.789101 7 Li pz 132 -2.547603 7 Li px - 74 -2.503397 5 Li px 76 2.414069 5 Li pz - 103 -2.386067 6 Li px 105 2.245267 6 Li pz + 131 -4.232548 7 Li s 73 4.039827 5 Li s + 17 1.494647 1 Li pz 15 -1.449200 1 Li px + 133 -1.097727 7 Li py 75 1.036282 5 Li py + 134 0.910802 7 Li pz 74 -0.870516 5 Li px + 132 -0.644701 7 Li px 76 0.627862 5 Li pz - Vector 28 Occ=0.000000D+00 E=-4.292752D-02 - MO Center= -5.1D-01, -9.3D-01, -5.9D-01, r^2= 7.4D+01 + Vector 29 Occ=0.000000D+00 E=-3.802653D-02 + MO Center= 4.9D-01, -1.2D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.283184 7 Li s 73 7.019906 5 Li s - 15 -1.890081 1 Li px 17 1.889440 1 Li pz - 134 1.460444 7 Li pz 74 -1.422504 5 Li px - 103 -1.236661 6 Li px 105 1.207885 6 Li pz - 132 -1.151364 7 Li px 76 1.128663 5 Li pz + 14 40.390218 1 Li s 102 -17.700713 6 Li s + 73 -11.429862 5 Li s 131 -11.110352 7 Li s + 10 5.712618 1 Li s 15 4.414949 1 Li px + 17 4.289169 1 Li pz 103 3.554815 6 Li px + 105 3.538692 6 Li pz 98 -3.269360 6 Li s - Vector 29 Occ=0.000000D+00 E=-3.987060D-02 - MO Center= 1.7D-01, 3.0D-02, 1.6D-01, r^2= 5.3D+01 + Vector 30 Occ=0.000000D+00 E=-3.568903D-02 + MO Center= -9.0D-01, -2.3D+00, -8.7D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.991451 1 Li s 102 -30.200968 6 Li s - 131 -8.017280 7 Li s 73 -7.726949 5 Li s - 10 6.057469 1 Li s 103 5.527392 6 Li px - 105 5.441956 6 Li pz 15 5.249694 1 Li px - 17 5.207851 1 Li pz 16 4.024012 1 Li py + 102 14.522821 6 Li s 131 -6.260347 7 Li s + 73 -5.500388 5 Li s 98 4.048097 6 Li s + 14 -3.079878 1 Li s 15 -1.896210 1 Li px + 104 -1.823677 6 Li py 103 -1.777001 6 Li px + 17 -1.698917 1 Li pz 33 -1.613311 2 H s - Vector 30 Occ=0.000000D+00 E=-3.540521D-02 - MO Center= -1.2D+00, -2.8D-02, -1.3D+00, r^2= 5.9D+01 + Vector 31 Occ=0.000000D+00 E=-3.147492D-02 + MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.410013 1 Li s 131 -3.830873 7 Li s - 73 -2.991672 5 Li s 102 2.289499 6 Li s - 43 2.084083 3 H s 150 -1.778229 8 H s - 104 1.588402 6 Li py 10 1.405529 1 Li s - 69 -1.065194 5 Li s 127 -1.054958 7 Li s + 14 21.060733 1 Li s 73 -10.245634 5 Li s + 131 -9.727351 7 Li s 15 3.707826 1 Li px + 76 -3.591749 5 Li pz 17 3.469522 1 Li pz + 132 -3.472126 7 Li px 98 -3.163749 6 Li s + 33 1.262130 2 H s 53 1.197404 4 H s - Vector 31 Occ=0.000000D+00 E=-3.467084D-02 - MO Center= -5.0D-01, -2.7D+00, -4.6D-01, r^2= 5.7D+01 + Vector 32 Occ=0.000000D+00 E=-2.760355D-02 + MO Center= -3.8D-02, -1.8D+00, -2.0D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.427738 6 Li s 14 -17.557268 1 Li s - 131 -6.381634 7 Li s 73 -5.732917 5 Li s - 98 4.447201 6 Li s 103 -4.078844 6 Li px - 105 -3.998909 6 Li pz 15 -3.765377 1 Li px - 17 -3.474517 1 Li pz 104 -3.073662 6 Li py + 102 9.671818 6 Li s 98 -4.636936 6 Li s + 33 4.433455 2 H s 73 -4.312056 5 Li s + 53 4.177142 4 H s 14 -2.666457 1 Li s + 16 -2.538755 1 Li py 103 -2.411774 6 Li px + 127 -2.330501 7 Li s 105 -2.316869 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.205902D-02 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 8.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.728252D-02 + MO Center= 6.0D-02, -1.6D-01, 7.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.681433 6 Li s 131 -12.780352 7 Li s - 73 -12.548387 5 Li s 14 11.170285 1 Li s - 76 -4.427229 5 Li pz 132 -4.399337 7 Li px - 98 -2.652608 6 Li s 105 -2.151485 6 Li pz - 103 -2.106644 6 Li px 53 1.726375 4 H s + 102 25.452897 6 Li s 14 -19.986374 1 Li s + 103 -4.750031 6 Li px 105 -4.592294 6 Li pz + 73 -3.825177 5 Li s 17 -3.649491 1 Li pz + 33 2.819266 2 H s 53 2.616581 4 H s + 15 -2.454822 1 Li px 16 2.465223 1 Li py - Vector 33 Occ=0.000000D+00 E=-2.916100D-02 - MO Center= -8.8D-01, -2.3D+00, -8.4D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-2.709525D-02 + MO Center= -1.8D+00, -3.9D-01, -1.6D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.707114 1 Li s 102 -6.776099 6 Li s - 16 -3.033509 1 Li py 131 -2.852726 7 Li s - 133 2.652958 7 Li py 75 2.583310 5 Li py - 17 1.847057 1 Li pz 98 -1.797900 6 Li s - 73 -1.728775 5 Li s 15 1.475645 1 Li px + 102 28.278242 6 Li s 14 -24.189268 1 Li s + 103 -4.130302 6 Li px 105 -3.965959 6 Li pz + 15 -3.722827 1 Li px 98 3.589839 6 Li s + 16 -3.288492 1 Li py 131 -3.246701 7 Li s + 17 -3.055037 1 Li pz 150 -2.126158 8 H s - Vector 34 Occ=0.000000D+00 E=-2.714340D-02 - MO Center= 1.1D+00, -6.9D-01, 9.0D-01, r^2= 8.2D+01 + Vector 35 Occ=0.000000D+00 E=-2.560813D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.189350 5 Li s 131 -10.551055 7 Li s - 17 7.712033 1 Li pz 15 -7.557082 1 Li px - 74 -4.621057 5 Li px 134 4.481443 7 Li pz - 103 4.356123 6 Li px 105 -4.293667 6 Li pz - 33 -1.816591 2 H s 53 1.775397 4 H s + 131 -27.826048 7 Li s 73 26.342891 5 Li s + 17 13.932966 1 Li pz 15 -13.558650 1 Li px + 134 7.100486 7 Li pz 74 -6.640440 5 Li px + 132 -2.896582 7 Li px 105 -2.835201 6 Li pz + 76 2.770379 5 Li pz 103 2.634038 6 Li px - Vector 35 Occ=0.000000D+00 E=-2.605764D-02 - MO Center= 1.2D-01, -1.8D+00, -2.9D+00, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-2.469912D-02 + MO Center= -2.1D+00, -1.7D+00, -2.1D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.558636 5 Li s 131 -45.616427 7 Li s - 15 -18.138767 1 Li px 17 17.843971 1 Li pz - 76 7.655331 5 Li pz 132 -6.811551 7 Li px - 74 -6.739140 5 Li px 134 6.563044 7 Li pz - 103 -4.495379 6 Li px 53 3.678068 4 H s + 131 -45.790931 7 Li s 73 45.362100 5 Li s + 17 17.266271 1 Li pz 15 -16.701017 1 Li px + 76 7.400620 5 Li pz 132 -7.405981 7 Li px + 134 5.896936 7 Li pz 74 -5.709937 5 Li px + 105 5.173042 6 Li pz 103 -5.108447 6 Li px - Vector 36 Occ=0.000000D+00 E=-2.592590D-02 - MO Center= -9.7D-01, -6.9D-01, 2.0D+00, r^2= 6.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.183894D-02 + MO Center= 8.4D-02, -1.2D+00, 1.9D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 23.234469 7 Li s 73 -20.994461 5 Li s - 17 -9.782326 1 Li pz 14 -9.471210 1 Li s - 102 7.890153 6 Li s 15 7.727236 1 Li px - 98 -6.814688 6 Li s 33 5.050615 2 H s - 132 4.309470 7 Li px 105 -3.999484 6 Li pz + 14 44.125786 1 Li s 131 -24.666627 7 Li s + 73 -23.183075 5 Li s 134 6.196634 7 Li pz + 74 5.817151 5 Li px 76 -4.747974 5 Li pz + 132 -4.645375 7 Li px 102 4.510321 6 Li s + 10 -3.571474 1 Li s 98 2.092274 6 Li s - Vector 37 Occ=0.000000D+00 E=-2.327612D-02 - MO Center= 1.3D-01, -1.5D+00, 1.4D-01, r^2= 8.1D+01 + Vector 38 Occ=0.000000D+00 E=-2.024045D-02 + MO Center= 2.6D-02, -1.1D+00, 6.8D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.955567 1 Li s 131 -18.538155 7 Li s - 73 -17.891878 5 Li s 102 -7.495971 6 Li s - 134 4.781394 7 Li pz 74 4.610362 5 Li px - 10 -4.379899 1 Li s 16 4.027136 1 Li py - 132 -3.314640 7 Li px 76 -3.281539 5 Li pz + 102 22.366150 6 Li s 131 -11.302831 7 Li s + 73 -11.111869 5 Li s 10 5.638727 1 Li s + 98 -4.637580 6 Li s 103 -4.524649 6 Li px + 105 -4.422219 6 Li pz 17 -3.727877 1 Li pz + 15 -3.703737 1 Li px 74 2.892530 5 Li px - Vector 38 Occ=0.000000D+00 E=-2.209683D-02 - MO Center= -1.0D+00, -1.7D+00, -8.6D-01, r^2= 8.9D+01 + Vector 39 Occ=0.000000D+00 E=-1.715183D-02 + MO Center= -8.5D-01, -1.5D+00, -1.1D+00, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.384872 6 Li s 131 -21.098484 7 Li s - 73 -17.938102 5 Li s 14 13.965994 1 Li s - 134 5.166219 7 Li pz 74 4.541690 5 Li px - 103 -4.514695 6 Li px 105 -4.443319 6 Li pz - 15 -4.209622 1 Li px 132 -3.727116 7 Li px + 73 77.830465 5 Li s 131 -75.882880 7 Li s + 17 40.167335 1 Li pz 15 -39.620247 1 Li px + 74 -15.360845 5 Li px 134 15.125602 7 Li pz + 76 6.191913 5 Li pz 132 -5.513721 7 Li px + 14 -2.509311 1 Li s 75 -1.713396 5 Li py - Vector 39 Occ=0.000000D+00 E=-1.951250D-02 - MO Center= -1.4D+00, -2.1D+00, -1.3D+00, r^2= 9.1D+01 + Vector 40 Occ=0.000000D+00 E=-9.994786D-03 + MO Center= -1.2D+00, -1.6D+00, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -71.097763 7 Li s 73 68.728524 5 Li s - 17 37.079025 1 Li pz 15 -36.371245 1 Li px - 134 13.482315 7 Li pz 74 -13.073795 5 Li px - 76 5.630322 5 Li pz 132 -5.538965 7 Li px - 133 4.048070 7 Li py 75 -3.984044 5 Li py + 131 -23.868656 7 Li s 73 22.130067 5 Li s + 17 13.217597 1 Li pz 15 -12.518513 1 Li px + 69 6.064916 5 Li s 127 -5.944700 7 Li s + 11 -4.685490 1 Li px 13 4.595409 1 Li pz + 134 3.695034 7 Li pz 74 -3.297068 5 Li px - Vector 40 Occ=0.000000D+00 E=-1.163430D-02 - MO Center= -9.4D-01, -1.4D+00, -7.8D-01, r^2= 7.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.554336D-03 + MO Center= -9.5D-01, -5.0D-01, -9.2D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.400701 7 Li s 73 11.266415 5 Li s - 17 6.796434 1 Li pz 15 -6.645496 1 Li px - 127 -6.200541 7 Li s 69 5.897003 5 Li s - 13 4.695059 1 Li pz 11 -4.615082 1 Li px - 130 2.984867 7 Li pz 70 -2.859612 5 Li px + 14 31.319309 1 Li s 73 -17.040490 5 Li s + 131 -14.783290 7 Li s 98 4.430487 6 Li s + 10 -4.193624 1 Li s 15 3.598015 1 Li px + 76 -3.254007 5 Li pz 74 3.190693 5 Li px + 132 -3.052494 7 Li px 134 2.941828 7 Li pz - Vector 41 Occ=0.000000D+00 E=-6.617295D-03 - MO Center= -8.5D-01, -1.4D+00, -8.4D-01, r^2= 5.4D+01 + Vector 42 Occ=0.000000D+00 E=-1.387528D-03 + MO Center= -2.1D-01, -2.1D+00, -4.6D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.861013 1 Li s 131 -15.126205 7 Li s - 73 -14.595320 5 Li s 98 5.622198 6 Li s - 10 -4.330871 1 Li s 76 -3.038890 5 Li pz - 132 -3.008986 7 Li px 134 2.991114 7 Li pz - 17 2.841496 1 Li pz 74 2.833370 5 Li px + 102 4.186474 6 Li s 73 -3.250924 5 Li s + 131 -2.709083 7 Li s 14 1.741254 1 Li s + 16 1.216574 1 Li py 10 -1.128347 1 Li s + 98 1.100143 6 Li s 150 -0.934058 8 H s + 100 -0.872211 6 Li py 12 -0.789861 1 Li py - Vector 42 Occ=0.000000D+00 E=-7.721594D-04 - MO Center= -2.6D-01, -1.6D+00, -2.6D-01, r^2= 3.9D+01 + Vector 43 Occ=0.000000D+00 E= 8.078847D-03 + MO Center= 6.3D-01, 7.3D-01, 6.8D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.007254 6 Li s 14 -1.060414 1 Li s - 16 0.981176 1 Li py 150 -0.836140 8 H s - 100 -0.745113 6 Li py 129 -0.698278 7 Li py - 71 -0.689541 5 Li py 12 -0.670215 1 Li py - 96 0.643174 6 Li py 67 0.609163 5 Li py + 102 22.534118 6 Li s 14 -19.610425 1 Li s + 103 -4.029679 6 Li px 105 -4.045192 6 Li pz + 127 -2.487576 7 Li s 10 -2.446191 1 Li s + 33 2.307876 2 H s 98 -2.247388 6 Li s + 69 -2.147549 5 Li s 53 2.132469 4 H s - Vector 43 Occ=0.000000D+00 E= 8.785623D-03 - MO Center= -9.7D-01, -1.1D+00, -1.2D+00, r^2= 5.1D+01 + Vector 44 Occ=0.000000D+00 E= 1.096792D-02 + MO Center= -6.7D-01, -8.7D-01, -5.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.527883 1 Li s 102 -4.092482 6 Li s - 10 3.614231 1 Li s 98 2.713716 6 Li s - 131 -2.543536 7 Li s 33 -2.009451 2 H s - 53 -1.842824 4 H s 73 -1.717863 5 Li s - 72 -1.681414 5 Li pz 128 -1.640124 7 Li px + 102 15.630444 6 Li s 14 -12.241474 1 Li s + 98 3.580512 6 Li s 17 -3.369098 1 Li pz + 103 -2.934136 6 Li px 15 -2.566871 1 Li px + 69 -2.567531 5 Li s 105 -2.531476 6 Li pz + 72 -2.424058 5 Li pz 128 -2.398217 7 Li px - Vector 44 Occ=0.000000D+00 E= 1.208567D-02 - MO Center= -1.2D+00, -2.9D+00, -1.0D+00, r^2= 4.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.274640D-02 + MO Center= -7.3D-01, -7.5D-01, -8.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.197148 7 Li s 73 10.691849 5 Li s - 17 9.605824 1 Li pz 15 -9.491141 1 Li px - 105 -3.039988 6 Li pz 69 2.946914 5 Li s - 127 -2.908423 7 Li s 103 2.805722 6 Li px - 74 -2.647217 5 Li px 134 2.658727 7 Li pz + 71 1.422526 5 Li py 129 -1.417315 7 Li py + 73 -0.967969 5 Li s 133 0.969270 7 Li py + 127 -0.960911 7 Li s 67 -0.951759 5 Li py + 75 -0.939531 5 Li py 125 0.929221 7 Li py + 131 0.869108 7 Li s 69 0.850766 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.287387D-02 - MO Center= -8.6D-01, -7.2D-01, -1.0D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.352927D-02 + MO Center= -1.3D+00, -2.4D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.470882 5 Li s 131 -4.447630 7 Li s - 71 -1.350558 5 Li py 129 1.301896 7 Li py - 17 1.070788 1 Li pz 15 -0.983127 1 Li px - 74 -0.921626 5 Li px 134 0.900531 7 Li pz - 67 0.866464 5 Li py 125 -0.850807 7 Li py + 131 -16.122061 7 Li s 73 15.549571 5 Li s + 17 12.476446 1 Li pz 15 -11.894053 1 Li px + 134 3.778046 7 Li pz 74 -3.598979 5 Li px + 103 3.272702 6 Li px 127 -3.210607 7 Li s + 69 3.118006 5 Li s 105 -2.957267 6 Li pz - Vector 46 Occ=0.000000D+00 E= 1.536777D-02 - MO Center= 4.7D-01, 4.0D-01, 4.3D-01, r^2= 5.0D+01 + Vector 47 Occ=0.000000D+00 E= 1.818831D-02 + MO Center= 3.7D-01, -1.1D+00, 4.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.398119 1 Li s 102 -19.810929 6 Li s - 131 -8.374526 7 Li s 73 -7.684376 5 Li s - 103 3.940760 6 Li px 105 3.903211 6 Li pz - 98 -3.794730 6 Li s 17 3.765964 1 Li pz - 15 3.653665 1 Li px 127 3.579850 7 Li s + 14 36.914715 1 Li s 131 -23.275862 7 Li s + 73 -21.985429 5 Li s 102 8.734855 6 Li s + 132 -5.253596 7 Li px 76 -5.067101 5 Li pz + 134 3.454295 7 Li pz 10 -3.183162 1 Li s + 74 3.198547 5 Li px 17 2.595749 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.903863D-02 - MO Center= 5.3D-01, 6.0D-01, 3.6D-01, r^2= 5.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.163863D-02 + MO Center= -5.4D-01, -1.1D+00, -6.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.742955 6 Li s 73 22.312156 5 Li s - 14 -19.987392 1 Li s 131 19.902853 7 Li s - 76 4.894013 5 Li pz 132 4.530673 7 Li px - 10 3.634489 1 Li s 105 3.531315 6 Li pz - 103 3.459879 6 Li px 74 -3.106123 5 Li px + 102 42.006545 6 Li s 14 -31.890532 1 Li s + 98 -8.589440 6 Li s 105 -6.936058 6 Li pz + 103 -6.883474 6 Li px 17 -5.626987 1 Li pz + 73 -5.556441 5 Li s 15 -5.516396 1 Li px + 10 5.479461 1 Li s 131 -5.004222 7 Li s - Vector 48 Occ=0.000000D+00 E= 2.237653D-02 - MO Center= -6.5D-01, -1.3D+00, -5.8D-01, r^2= 4.3D+01 + Vector 49 Occ=0.000000D+00 E= 2.610705D-02 + MO Center= 1.3D-01, -1.9D+00, 5.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.985027 6 Li s 14 -32.728258 1 Li s - 98 -8.660388 6 Li s 103 -6.725244 6 Li px - 105 -6.526744 6 Li pz 10 5.531357 1 Li s - 15 -5.331680 1 Li px 17 -5.228245 1 Li pz - 131 -4.937741 7 Li s 73 -4.650894 5 Li s + 102 13.859577 6 Li s 73 -4.835466 5 Li s + 14 -4.684210 1 Li s 131 -4.211255 7 Li s + 103 -2.161376 6 Li px 105 -2.093371 6 Li pz + 100 1.751367 6 Li py 17 -1.532296 1 Li pz + 104 -1.446551 6 Li py 71 -1.405257 5 Li py - Vector 49 Occ=0.000000D+00 E= 2.691215D-02 - MO Center= -7.7D-01, -2.2D+00, -9.2D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.005053D-02 + MO Center= -5.9D-01, -1.5D+00, -6.9D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.955757 7 Li s 73 46.189928 5 Li s - 17 21.694346 1 Li pz 15 -20.946724 1 Li px - 127 9.497556 7 Li s 69 -8.950368 5 Li s - 134 7.973798 7 Li pz 74 -7.775300 5 Li px - 13 -5.889394 1 Li pz 11 5.716879 1 Li px + 73 36.155853 5 Li s 131 -35.561941 7 Li s + 17 14.501989 1 Li pz 15 -14.355279 1 Li px + 69 -6.935701 5 Li s 127 6.962517 7 Li s + 76 5.197821 5 Li pz 74 -5.074800 5 Li px + 132 -5.018074 7 Li px 134 5.041357 7 Li pz - Vector 50 Occ=0.000000D+00 E= 2.753900D-02 - MO Center= 2.2D-02, -1.4D+00, 2.6D-01, r^2= 3.7D+01 + Vector 51 Occ=0.000000D+00 E= 3.130800D-02 + MO Center= -7.8D-01, -1.6D+00, -7.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.831817 6 Li s 131 -12.410063 7 Li s - 15 -3.508391 1 Li px 103 -2.753649 6 Li px - 132 -2.333962 7 Li px 105 -2.168861 6 Li pz - 14 -2.003704 1 Li s 69 -1.825063 5 Li s - 73 -1.808980 5 Li s 104 -1.774665 6 Li py + 73 39.154181 5 Li s 131 -39.014340 7 Li s + 17 19.906847 1 Li pz 15 -19.719171 1 Li px + 134 7.996106 7 Li pz 74 -7.894790 5 Li px + 69 -6.494410 5 Li s 127 6.404371 7 Li s + 13 -5.833625 1 Li pz 11 5.803106 1 Li px - Vector 51 Occ=0.000000D+00 E= 2.971312D-02 - MO Center= -3.0D-01, -1.2D+00, -2.2D-01, r^2= 3.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.043129D-02 + MO Center= -7.1D-01, -2.1D+00, -7.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.199044 5 Li s 131 -3.105883 7 Li s - 105 3.057605 6 Li pz 103 -2.755689 6 Li px - 99 2.144606 6 Li px 101 -2.037249 6 Li pz - 76 1.847323 5 Li pz 132 -1.845424 7 Li px - 128 1.566858 7 Li px 72 -1.455367 5 Li pz + 14 10.855583 1 Li s 73 -4.157375 5 Li s + 131 -3.566072 7 Li s 102 -3.010973 6 Li s + 12 2.426443 1 Li py 16 -1.973223 1 Li py + 33 1.411435 2 H s 10 -1.388229 1 Li s + 8 -1.284021 1 Li py 53 1.282784 4 H s - Vector 52 Occ=0.000000D+00 E= 3.892503D-02 - MO Center= -7.1D-01, -2.5D+00, -5.4D-01, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.498681D-02 + MO Center= -1.6D+00, -1.1D+00, -1.6D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.667079 1 Li s 131 -8.929780 7 Li s - 73 -5.505562 5 Li s 33 2.745992 2 H s - 98 -2.574602 6 Li s 12 2.186335 1 Li py - 10 -2.006437 1 Li s 53 1.983194 4 H s - 134 1.886203 7 Li pz 17 1.564618 1 Li pz + 14 25.838145 1 Li s 131 -15.120293 7 Li s + 73 -14.857621 5 Li s 10 -4.955623 1 Li s + 98 -4.884101 6 Li s 102 4.727295 6 Li s + 33 3.679026 2 H s 134 3.673338 7 Li pz + 74 3.610080 5 Li px 53 3.223390 4 H s - Vector 53 Occ=0.000000D+00 E= 4.370527D-02 - MO Center= -3.7D-01, -1.9D+00, -2.1D-01, r^2= 2.0D+01 + Vector 54 Occ=0.000000D+00 E= 5.075201D-02 + MO Center= -2.8D-01, -1.9D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.721144 5 Li s 131 -20.844979 7 Li s - 17 10.424285 1 Li pz 15 -10.277703 1 Li px - 33 9.149931 2 H s 53 -7.435683 4 H s - 74 -3.707021 5 Li px 134 3.467140 7 Li pz - 76 2.192231 5 Li pz 132 -1.868108 7 Li px + 73 11.825037 5 Li s 131 -10.752964 7 Li s + 33 7.059913 2 H s 17 5.869285 1 Li pz + 15 -5.757445 1 Li px 53 -5.724544 4 H s + 127 -2.570006 7 Li s 74 -2.039174 5 Li px + 69 1.988605 5 Li s 134 1.799222 7 Li pz - Vector 54 Occ=0.000000D+00 E= 4.602838D-02 - MO Center= -1.7D+00, -1.1D+00, -1.6D+00, r^2= 3.1D+01 + Vector 55 Occ=0.000000D+00 E= 5.615739D-02 + MO Center= -6.2D-02, -1.5D+00, 1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.902740 1 Li s 131 -14.178173 7 Li s - 73 -12.631016 5 Li s 10 -5.204993 1 Li s - 98 -3.708435 6 Li s 134 3.521132 7 Li pz - 74 3.231522 5 Li px 127 2.773594 7 Li s - 69 2.745289 5 Li s 102 2.359411 6 Li s + 14 10.651625 1 Li s 98 9.410164 6 Li s + 33 -8.871785 2 H s 53 -8.834910 4 H s + 10 -8.295733 1 Li s 69 4.976393 5 Li s + 127 4.978537 7 Li s 73 -4.708631 5 Li s + 131 -4.196564 7 Li s 99 -2.541095 6 Li px - Vector 55 Occ=0.000000D+00 E= 5.546664D-02 - MO Center= 1.6D-01, -1.5D+00, -2.0D-01, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.165580D-02 + MO Center= -2.0D-01, -1.1D+00, -3.4D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.860367 6 Li s 53 9.545226 4 H s - 14 -8.825628 1 Li s 10 8.141739 1 Li s - 33 7.581843 2 H s 69 -4.851133 5 Li s - 131 4.765714 7 Li s 127 -3.832756 7 Li s - 73 3.347079 5 Li s 101 2.645507 6 Li pz + 53 -9.772966 4 H s 33 9.520853 2 H s + 73 8.999266 5 Li s 131 -8.992326 7 Li s + 17 5.728880 1 Li pz 69 5.754933 5 Li s + 15 -5.538727 1 Li px 127 -5.431795 7 Li s + 72 2.296623 5 Li pz 128 -2.140560 7 Li px - Vector 56 Occ=0.000000D+00 E= 6.312641D-02 - MO Center= -2.6D-01, -9.5D-01, -2.7D-01, r^2= 3.0D+01 + Vector 57 Occ=0.000000D+00 E= 7.289253D-02 + MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.311873 4 H s 33 6.996991 2 H s - 127 -4.600361 7 Li s 69 4.437877 5 Li s - 73 4.138812 5 Li s 131 -3.552505 7 Li s - 15 -3.063531 1 Li px 17 2.996913 1 Li pz - 72 1.925768 5 Li pz 128 -1.910261 7 Li px + 33 10.716734 2 H s 53 9.579009 4 H s + 102 5.700543 6 Li s 10 -4.517487 1 Li s + 127 -3.643849 7 Li s 98 -3.168530 6 Li s + 131 -3.120787 7 Li s 69 -2.988211 5 Li s + 73 -2.573029 5 Li s 11 -2.230278 1 Li px - Vector 57 Occ=0.000000D+00 E= 7.098397D-02 - MO Center= 3.2D-01, 2.1D+00, 3.3D-01, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 7.808250D-02 + MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.901612 3 H s 150 -2.856513 8 H s - 42 -2.085755 3 H s 149 2.008835 8 H s - 73 1.164154 5 Li s 102 -1.070569 6 Li s - 98 0.952449 6 Li s 10 0.725308 1 Li s - 69 -0.718632 5 Li s 127 -0.659526 7 Li s + 102 8.095801 6 Li s 14 -3.777631 1 Li s + 150 -2.792181 8 H s 43 2.431204 3 H s + 131 -2.074370 7 Li s 73 -1.948150 5 Li s + 149 1.862092 8 H s 42 -1.754254 3 H s + 103 -1.345933 6 Li px 105 -1.313082 6 Li pz - Vector 58 Occ=0.000000D+00 E= 7.269414D-02 - MO Center= -7.1D-01, -1.6D+00, -6.0D-01, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 8.556213D-02 + MO Center= -5.7D-01, -1.4D+00, -5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.295444 2 H s 53 10.166150 4 H s - 102 6.922599 6 Li s 10 -4.198445 1 Li s - 73 -3.848756 5 Li s 127 -3.656930 7 Li s - 98 -3.412537 6 Li s 69 -3.326459 5 Li s - 131 -3.298683 7 Li s 11 -1.968952 1 Li px + 73 6.026185 5 Li s 33 5.905079 2 H s + 53 -5.855087 4 H s 131 -5.726743 7 Li s + 15 -2.850627 1 Li px 17 2.840230 1 Li pz + 11 1.703624 1 Li px 13 -1.625590 1 Li pz + 123 -1.425295 7 Li s 74 -1.361432 5 Li px - Vector 59 Occ=0.000000D+00 E= 8.587702D-02 - MO Center= -7.6D-01, -1.5D+00, -7.0D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.190971D-02 + MO Center= -2.4D-01, -1.6D+00, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.753782 7 Li s 73 7.299819 5 Li s - 127 4.373215 7 Li s 69 -4.222025 5 Li s - 13 -3.932502 1 Li pz 11 3.855204 1 Li px - 17 3.592749 1 Li pz 15 -3.544754 1 Li px - 130 -2.030221 7 Li pz 70 1.942305 5 Li px + 69 9.574946 5 Li s 127 -9.534412 7 Li s + 33 7.652327 2 H s 53 -7.430965 4 H s + 13 5.784185 1 Li pz 11 -5.589032 1 Li px + 131 5.435929 7 Li s 73 -5.310763 5 Li s + 130 2.780956 7 Li pz 70 -2.708247 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.327176D-02 - MO Center= -4.4D-02, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 61 Occ=0.000000D+00 E= 9.552969D-02 + MO Center= 2.2D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.565946 4 H s 33 7.186186 2 H s - 127 -6.612476 7 Li s 69 6.424765 5 Li s - 73 -3.557524 5 Li s 13 3.267290 1 Li pz - 11 -3.237872 1 Li px 131 3.132126 7 Li s - 97 -1.708909 6 Li pz 128 -1.714021 7 Li px + 102 8.974232 6 Li s 14 -6.873952 1 Li s + 150 -3.501866 8 H s 43 3.437188 3 H s + 98 2.191158 6 Li s 10 -1.951680 1 Li s + 42 -1.922788 3 H s 149 1.928441 8 H s + 103 -1.291112 6 Li px 105 -1.245279 6 Li pz - Vector 61 Occ=0.000000D+00 E= 9.607092D-02 - MO Center= 4.2D-02, 7.8D-01, 2.4D-01, r^2= 2.1D+01 + Vector 62 Occ=0.000000D+00 E= 1.019543D-01 + MO Center= -7.9D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.968179 6 Li s 150 -2.815470 8 H s - 98 2.775559 6 Li s 43 2.506745 3 H s - 10 -2.153933 1 Li s 33 -1.739787 2 H s - 131 -1.639452 7 Li s 149 1.642702 8 H s - 42 -1.506589 3 H s 127 1.306715 7 Li s + 69 3.315153 5 Li s 127 -3.313642 7 Li s + 33 2.841989 2 H s 53 -2.701634 4 H s + 13 1.973190 1 Li pz 11 -1.926092 1 Li px + 145 -0.954220 7 Li dyz 84 0.912644 5 Li dxy + 130 0.911476 7 Li pz 70 -0.888919 5 Li px - Vector 62 Occ=0.000000D+00 E= 1.057426D-01 - MO Center= -6.7D-01, -1.5D+00, -8.2D-01, r^2= 1.5D+01 + Vector 63 Occ=0.000000D+00 E= 1.255080D-01 + MO Center= 2.6D-01, -1.4D+00, -7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.169773 7 Li s 69 5.018934 5 Li s - 53 -4.773225 4 H s 33 4.437148 2 H s - 13 3.003083 1 Li pz 11 -2.861460 1 Li px - 130 1.294207 7 Li pz 131 1.266140 7 Li s - 70 -1.204882 5 Li px 128 -1.194389 7 Li px + 53 -3.942056 4 H s 10 3.893507 1 Li s + 33 -3.817654 2 H s 14 -2.062558 1 Li s + 94 1.926217 6 Li s 97 -1.552460 6 Li pz + 95 -1.505596 6 Li px 11 1.436838 1 Li px + 68 1.268713 5 Li pz 124 1.168526 7 Li px - Vector 63 Occ=0.000000D+00 E= 1.260332D-01 - MO Center= 1.0D-01, -1.2D+00, -8.5D-03, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 1.336408D-01 + MO Center= -8.9D-01, -1.4D+00, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.786918 1 Li s 33 -3.575512 2 H s - 53 -3.580845 4 H s 94 1.807265 6 Li s - 14 -1.536103 1 Li s 95 -1.374602 6 Li px - 97 -1.354162 6 Li pz 11 1.138836 1 Li px - 124 1.124239 7 Li px 68 1.109500 5 Li pz + 33 4.522405 2 H s 53 -4.158234 4 H s + 13 -2.669272 1 Li pz 11 2.520565 1 Li px + 127 2.227404 7 Li s 69 -2.106064 5 Li s + 130 -1.149727 7 Li pz 123 -1.068023 7 Li s + 70 1.042338 5 Li px 95 0.974121 6 Li px - Vector 64 Occ=0.000000D+00 E= 1.332223D-01 - MO Center= -3.1D-01, -1.4D+00, -6.4D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.397844D-01 + MO Center= -4.5D-01, -1.5D+00, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.667416 2 H s 53 -3.671849 4 H s - 13 -2.601671 1 Li pz 11 2.327133 1 Li px - 69 -2.032884 5 Li s 127 2.009508 7 Li s - 123 -1.036281 7 Li s 130 -1.027046 7 Li pz - 70 0.967130 5 Li px 95 0.911534 6 Li px + 33 3.611630 2 H s 53 3.248702 4 H s + 10 -2.148052 1 Li s 13 -1.192619 1 Li pz + 69 -1.090872 5 Li s 94 -0.884096 6 Li s + 14 0.801085 1 Li s 98 -0.804990 6 Li s + 11 -0.631471 1 Li px 83 -0.575724 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.376905D-01 - MO Center= -9.7D-01, -1.5D+00, -5.0D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.440528D-01 + MO Center= -6.6D-01, -1.3D+00, -8.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.290428 4 H s 33 2.800545 2 H s - 10 -1.871447 1 Li s 127 -1.027548 7 Li s - 11 -0.976612 1 Li px 102 0.954500 6 Li s - 14 0.870612 1 Li s 145 -0.845437 7 Li dyz - 73 -0.807082 5 Li s 84 -0.762772 5 Li dxy + 102 2.791618 6 Li s 33 -1.827302 2 H s + 53 -1.678960 4 H s 131 -1.174429 7 Li s + 73 -1.138422 5 Li s 84 -0.970340 5 Li dxy + 145 -0.940041 7 Li dyz 98 0.856231 6 Li s + 94 0.568328 6 Li s 103 -0.477095 6 Li px - Vector 66 Occ=0.000000D+00 E= 1.454700D-01 - MO Center= -8.2D-01, -1.4D+00, -7.5D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 1.672945D-01 + MO Center= -3.6D-01, -1.3D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.687477 6 Li s 33 -2.613438 2 H s - 53 -2.507172 4 H s 98 1.756368 6 Li s - 73 -1.481034 5 Li s 131 -1.478658 7 Li s - 14 -0.697470 1 Li s 145 -0.699719 7 Li dyz - 84 -0.687271 5 Li dxy 94 0.689599 6 Li s + 102 2.434758 6 Li s 131 -1.054163 7 Li s + 73 -1.026425 5 Li s 87 -1.025821 5 Li dyz + 142 -0.934132 7 Li dxy 145 0.810709 7 Li dyz + 84 0.764505 5 Li dxy 116 -0.569627 6 Li dyz + 98 -0.528389 6 Li s 113 -0.493618 6 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.673539D-01 - MO Center= -4.1D-01, -1.3D+00, -4.9D-01, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 1.829056D-01 + MO Center= 2.5D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.964084 6 Li s 14 -1.955364 1 Li s - 98 -1.157342 6 Li s 87 -0.944721 5 Li dyz - 73 -0.925709 5 Li s 142 -0.887582 7 Li dxy - 131 -0.870780 7 Li s 10 0.814153 1 Li s - 33 0.812091 2 H s 145 0.810894 7 Li dyz + 113 1.148365 6 Li dxy 116 -1.117253 6 Li dyz + 142 0.899508 7 Li dxy 87 -0.786987 5 Li dyz + 33 0.386818 2 H s 84 -0.322047 5 Li dxy + 53 -0.288027 4 H s 32 0.274732 2 H s + 25 -0.261005 1 Li dxy 145 0.255426 7 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.823112D-01 - MO Center= 1.9D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 69 Occ=0.000000D+00 E= 1.988280D-01 + MO Center= -2.4D-01, -1.3D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.037794 6 Li dxy 116 -1.029847 6 Li dyz - 33 0.753465 2 H s 142 0.757147 7 Li dxy - 53 -0.695577 4 H s 87 -0.683031 5 Li dyz - 32 0.586243 2 H s 52 -0.509855 4 H s - 141 -0.326207 7 Li dxx 112 -0.305260 6 Li dxx + 98 4.623465 6 Li s 33 -2.782993 2 H s + 53 -2.635542 4 H s 14 1.816132 1 Li s + 102 -1.592433 6 Li s 127 -1.513361 7 Li s + 99 -1.447608 6 Li px 69 -1.430343 5 Li s + 101 -1.421866 6 Li pz 85 1.120145 5 Li dxz - Vector 69 Occ=0.000000D+00 E= 1.994134D-01 - MO Center= -2.2D-01, -1.3D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.140001D-01 + MO Center= -1.7D-01, -1.4D+00, 7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.505325 6 Li s 69 -1.776596 5 Li s - 127 -1.658620 7 Li s 33 -1.460240 2 H s - 53 -1.464911 4 H s 99 -1.226380 6 Li px - 101 -1.222144 6 Li pz 85 1.159424 5 Li dxz - 10 1.142040 1 Li s 143 1.130549 7 Li dxz + 33 13.213136 2 H s 53 11.335413 4 H s + 98 -9.857420 6 Li s 94 -4.240623 6 Li s + 14 -3.830060 1 Li s 102 3.809569 6 Li s + 127 -3.568153 7 Li s 69 -2.940575 5 Li s + 32 2.885406 2 H s 123 -2.897730 7 Li s - Vector 70 Occ=0.000000D+00 E= 2.151596D-01 - MO Center= -2.9D-01, -1.5D+00, -2.9D-01, r^2= 1.6D+01 + Vector 71 Occ=0.000000D+00 E= 2.222073D-01 + MO Center= 3.1D-01, -1.3D+00, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.386792 2 H s 53 11.318104 4 H s - 98 -8.552486 6 Li s 14 -5.134169 1 Li s - 94 -3.521733 6 Li s 127 -3.261528 7 Li s - 69 -3.123669 5 Li s 6 -2.642378 1 Li s - 102 2.602752 6 Li s 123 -2.388298 7 Li s + 14 5.073461 1 Li s 98 -3.032429 6 Li s + 131 -2.371490 7 Li s 73 -2.077732 5 Li s + 69 1.953489 5 Li s 127 1.610850 7 Li s + 32 1.370167 2 H s 115 1.270003 6 Li dyy + 10 -1.132946 1 Li s 72 1.133466 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.244252D-01 - MO Center= 4.5D-01, -1.0D+00, 3.7D-01, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.349178D-01 + MO Center= -2.6D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.384530 6 Li s 14 -4.312682 1 Li s - 33 -3.927210 2 H s 53 -3.646471 4 H s - 131 2.344055 7 Li s 73 2.152124 5 Li s - 32 -1.555156 2 H s 52 -1.443472 4 H s - 99 -1.394968 6 Li px 101 -1.400953 6 Li pz + 73 6.310588 5 Li s 131 -6.034869 7 Li s + 17 4.542510 1 Li pz 15 -4.467769 1 Li px + 69 2.818610 5 Li s 127 -2.797211 7 Li s + 53 -2.512963 4 H s 33 1.946076 2 H s + 52 -1.684900 4 H s 74 -1.496215 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.343451D-01 - MO Center= -3.1D-01, -1.4D+00, -3.0D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.462024D-01 + MO Center= -9.8D-01, -1.5D+00, -8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.591048 7 Li s 73 5.375877 5 Li s - 17 4.058082 1 Li pz 15 -3.977567 1 Li px - 69 2.389258 5 Li s 127 -2.377040 7 Li s - 53 -1.280300 4 H s 134 1.270683 7 Li pz - 74 -1.235131 5 Li px 52 -1.150155 4 H s + 53 6.930921 4 H s 33 -6.297596 2 H s + 131 -5.198985 7 Li s 73 5.063518 5 Li s + 69 -2.796248 5 Li s 127 2.791963 7 Li s + 32 -2.103458 2 H s 15 -2.044235 1 Li px + 17 1.992238 1 Li pz 52 1.840088 4 H s - Vector 73 Occ=0.000000D+00 E= 2.432602D-01 - MO Center= -8.2D-01, -1.6D+00, -8.0D-01, r^2= 1.7D+01 + Vector 74 Occ=0.000000D+00 E= 2.522398D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.753987 4 H s 33 6.438267 2 H s - 131 4.292222 7 Li s 73 -3.989741 5 Li s - 127 -2.911848 7 Li s 69 2.881687 5 Li s - 52 -2.226285 4 H s 32 2.102716 2 H s - 97 -1.744751 6 Li pz 95 1.626613 6 Li px + 102 2.363592 6 Li s 25 -1.529056 1 Li dxy + 28 -1.516886 1 Li dyz 113 -1.404207 6 Li dxy + 116 -1.387338 6 Li dyz 73 -0.862885 5 Li s + 8 -0.720673 1 Li py 14 -0.720853 1 Li s + 131 -0.696312 7 Li s 96 0.644673 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.535408D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 9.0D+00 + Vector 75 Occ=0.000000D+00 E= 2.747806D-01 + MO Center= -9.6D-01, -1.5D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.882831 6 Li s 14 -1.816126 1 Li s - 116 -1.120761 6 Li dyz 113 -1.109475 6 Li dxy - 25 -1.076001 1 Li dxy 28 -1.029724 1 Li dyz - 27 -0.869950 1 Li dyy 26 0.761653 1 Li dxz - 115 -0.719974 6 Li dyy 96 0.641141 6 Li py + 33 7.155295 2 H s 32 5.633077 2 H s + 95 3.495052 6 Li px 124 -3.216080 7 Li px + 123 -2.898298 7 Li s 14 -2.875721 1 Li s + 53 -2.823890 4 H s 127 -2.832093 7 Li s + 94 -2.511045 6 Li s 73 1.758222 5 Li s - Vector 75 Occ=0.000000D+00 E= 2.681972D-01 - MO Center= -9.6D-01, -1.8D+00, -9.0D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.754088D-01 + MO Center= 4.6D-02, -1.4D+00, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.766324 2 H s 53 -4.177422 4 H s - 32 3.639342 2 H s 52 -2.870893 4 H s - 95 1.939880 6 Li px 124 -1.864875 7 Li px - 123 -1.597173 7 Li s 97 -1.559650 6 Li pz - 127 -1.405650 7 Li s 68 1.392941 5 Li pz + 14 6.369876 1 Li s 53 -5.856369 4 H s + 52 -5.307757 4 H s 94 4.796687 6 Li s + 97 -3.983054 6 Li pz 102 -3.998007 6 Li s + 68 3.335168 5 Li pz 65 2.975635 5 Li s + 32 -2.893650 2 H s 95 -2.564017 6 Li px - Vector 76 Occ=0.000000D+00 E= 2.779311D-01 - MO Center= -2.9D-01, -1.3D+00, -9.2D-02, r^2= 2.0D+01 + Vector 77 Occ=0.000000D+00 E= 2.847413D-01 + MO Center= -8.0D-01, -1.5D+00, -8.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.564632 2 H s 53 5.077838 4 H s - 32 5.014114 2 H s 94 -4.968789 6 Li s - 52 4.751587 4 H s 14 -4.029787 1 Li s - 124 -3.360829 7 Li px 102 3.227392 6 Li s - 123 -3.231074 7 Li s 10 -3.138065 1 Li s + 53 -7.761222 4 H s 33 7.521555 2 H s + 52 -4.964842 4 H s 32 4.577165 2 H s + 97 -3.306325 6 Li pz 69 3.097762 5 Li s + 68 2.857260 5 Li pz 127 -2.792972 7 Li s + 124 -2.494783 7 Li px 65 2.365291 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.894047D-01 - MO Center= -7.2D-01, -1.7D+00, -8.5D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.977841D-01 + MO Center= -3.4D-01, -1.3D+00, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.954768 4 H s 33 7.450580 2 H s - 52 -5.078375 4 H s 32 4.639622 2 H s - 69 3.135263 5 Li s 97 -3.057515 6 Li pz - 127 -3.008962 7 Li s 68 2.976054 5 Li pz - 95 2.751458 6 Li px 124 -2.732123 7 Li px + 14 15.664691 1 Li s 102 -11.219697 6 Li s + 10 -5.611799 1 Li s 6 -4.791081 1 Li s + 7 -4.044172 1 Li px 53 3.894318 4 H s + 9 -3.710973 1 Li pz 95 -2.965664 6 Li px + 33 2.867046 2 H s 114 2.881058 6 Li dxz - Vector 78 Occ=0.000000D+00 E= 3.015435D-01 - MO Center= -2.2D-01, -1.2D+00, -2.1D-01, r^2= 1.6D+01 + Vector 79 Occ=0.000000D+00 E= 3.126155D-01 + MO Center= -5.7D-01, -1.4D+00, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.755726 1 Li s 102 -10.612533 6 Li s - 10 -5.401090 1 Li s 6 -4.496247 1 Li s - 9 -3.686632 1 Li pz 7 -3.628702 1 Li px - 94 3.295636 6 Li s 97 -3.219627 6 Li pz - 73 -2.978266 5 Li s 95 -2.946893 6 Li px + 53 -6.629459 4 H s 33 6.224545 2 H s + 69 5.957420 5 Li s 131 5.799625 7 Li s + 127 -5.731877 7 Li s 73 -5.571532 5 Li s + 65 3.641033 5 Li s 123 -3.441519 7 Li s + 52 -3.317717 4 H s 32 3.039064 2 H s - Vector 79 Occ=0.000000D+00 E= 3.117921D-01 - MO Center= -6.3D-01, -1.4D+00, -6.4D-01, r^2= 1.6D+01 + Vector 80 Occ=0.000000D+00 E= 3.291300D-01 + MO Center= -3.6D-01, -4.6D-01, -4.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.695182 7 Li s 73 6.364319 5 Li s - 53 5.768217 4 H s 33 -5.226522 2 H s - 69 -5.209983 5 Li s 127 5.140168 7 Li s - 65 -3.261875 5 Li s 123 3.153609 7 Li s - 52 2.907518 4 H s 32 -2.794301 2 H s + 14 11.171737 1 Li s 73 -6.573908 5 Li s + 131 -6.480473 7 Li s 10 -2.872352 1 Li s + 65 2.587333 5 Li s 123 2.430492 7 Li s + 69 1.991688 5 Li s 26 1.963774 1 Li dxz + 127 1.795277 7 Li s 68 1.678395 5 Li pz - Vector 80 Occ=0.000000D+00 E= 3.315827D-01 - MO Center= -3.4D-01, -5.9D-01, -4.4D-01, r^2= 2.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.564486D-01 + MO Center= 1.1D-01, 1.1D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.472550 1 Li s 131 -6.136352 7 Li s - 73 -6.100894 5 Li s 10 -2.760849 1 Li s - 65 2.558453 5 Li s 123 2.455276 7 Li s - 69 1.974421 5 Li s 26 1.851382 1 Li dxz - 127 1.702796 7 Li s 68 1.438131 5 Li pz + 102 10.064454 6 Li s 131 -4.758765 7 Li s + 73 -3.652326 5 Li s 33 3.591431 2 H s + 53 3.378901 4 H s 98 -3.156244 6 Li s + 103 -1.770742 6 Li px 105 -1.684701 6 Li pz + 94 -1.669312 6 Li s 95 1.447729 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.584544D-01 - MO Center= -3.2D-01, -3.3D-01, -3.7D-01, r^2= 2.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.625755D-01 + MO Center= -3.3D-01, -1.3D+00, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.800539 6 Li s 14 -5.000982 1 Li s - 53 4.453933 4 H s 33 4.389000 2 H s - 98 -3.184711 6 Li s 131 -1.742045 7 Li s - 6 1.649614 1 Li s 69 -1.621396 5 Li s - 73 -1.626650 5 Li s 127 -1.585813 7 Li s + 14 6.441585 1 Li s 73 -5.718796 5 Li s + 33 -5.634820 2 H s 53 -2.703704 4 H s + 127 2.282551 7 Li s 6 -2.201116 1 Li s + 69 1.982770 5 Li s 10 -1.967303 1 Li s + 112 1.671060 6 Li dxx 98 1.607305 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.629455D-01 - MO Center= -2.6D-01, -8.4D-01, -1.6D-01, r^2= 2.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.641796D-01 + MO Center= -3.1D-01, -1.4D+00, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.752928 7 Li s 53 6.819507 4 H s - 73 -6.091261 5 Li s 15 4.118168 1 Li px - 17 -4.019908 1 Li pz 102 -3.973592 6 Li s - 33 -3.858992 2 H s 14 -2.990550 1 Li s - 52 2.402149 4 H s 32 -2.261120 2 H s + 131 -13.144092 7 Li s 73 12.495170 5 Li s + 53 -8.407689 4 H s 33 6.712667 2 H s + 17 5.871347 1 Li pz 15 -5.532860 1 Li px + 32 3.166282 2 H s 52 -3.145368 4 H s + 97 -2.681293 6 Li pz 95 2.359786 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.641099D-01 - MO Center= -4.2D-01, -1.3D+00, -4.8D-01, r^2= 1.7D+01 + Vector 84 Occ=0.000000D+00 E= 3.645345D-01 + MO Center= -2.5D-01, 1.4D-01, -4.9D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.472064 5 Li s 33 6.558828 2 H s - 131 -5.709749 7 Li s 14 -3.823271 1 Li s - 15 -3.309388 1 Li px 17 2.902504 1 Li pz - 32 1.763694 2 H s 52 -1.769434 4 H s - 53 -1.705160 4 H s 95 1.664903 6 Li px + 102 7.104450 6 Li s 131 -4.212406 7 Li s + 73 -2.365263 5 Li s 33 1.559098 2 H s + 10 -1.298272 1 Li s 98 -1.249526 6 Li s + 103 -1.230862 6 Li px 105 -1.105219 6 Li pz + 94 -0.950565 6 Li s 149 0.933922 8 H s - Vector 84 Occ=0.000000D+00 E= 3.646658D-01 - MO Center= 6.9D-01, 1.9D+00, 1.8D-01, r^2= 2.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.716870D-01 + MO Center= -5.4D-01, -1.3D+00, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.757867 6 Li s 73 -8.948952 5 Li s - 53 3.592438 4 H s 17 -2.252528 1 Li pz - 105 -2.255132 6 Li pz 98 -2.170758 6 Li s - 131 -2.035128 7 Li s 103 -1.907843 6 Li px - 76 -1.712555 5 Li pz 94 -1.667153 6 Li s + 14 3.542301 1 Li s 94 -2.464718 6 Li s + 10 2.398290 1 Li s 98 -2.294449 6 Li s + 53 2.102637 4 H s 73 -1.785316 5 Li s + 6 1.252962 1 Li s 69 -1.250591 5 Li s + 102 -1.168719 6 Li s 127 -1.133366 7 Li s - Vector 85 Occ=0.000000D+00 E= 3.715879D-01 - MO Center= -6.3D-01, -1.4D+00, -7.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.729400D-01 + MO Center= -6.0D-01, -1.4D+00, -9.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.063453 1 Li s 94 -2.440865 6 Li s - 102 -2.215589 6 Li s 10 2.034583 1 Li s - 98 -1.946035 6 Li s 131 -1.406339 7 Li s - 73 -1.328404 5 Li s 33 1.202826 2 H s - 66 -1.027183 5 Li px 126 -0.983549 7 Li pz + 67 1.274318 5 Li py 125 -1.201395 7 Li py + 63 -0.913484 5 Li py 131 -0.911389 7 Li s + 73 0.860476 5 Li s 121 0.853387 7 Li py + 71 -0.788104 5 Li py 129 0.735180 7 Li py + 28 0.571163 1 Li dyz 25 -0.566550 1 Li dxy - Vector 86 Occ=0.000000D+00 E= 3.726077D-01 - MO Center= -1.0D+00, -1.5D+00, -5.3D-01, r^2= 1.7D+01 + Vector 87 Occ=0.000000D+00 E= 3.863499D-01 + MO Center= -1.7D-01, -1.5D+00, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.430597 5 Li s 125 -1.200787 7 Li py - 67 1.106803 5 Li py 121 0.872472 7 Li py - 131 -0.797974 7 Li s 63 -0.792559 5 Li py - 129 0.774259 7 Li py 71 -0.704871 5 Li py - 17 0.522531 1 Li pz 25 -0.512981 1 Li dxy + 102 4.141215 6 Li s 33 -2.916335 2 H s + 73 -2.231891 5 Li s 53 -2.097417 4 H s + 94 -2.013706 6 Li s 131 -1.872572 7 Li s + 112 1.646269 6 Li dxx 115 1.648307 6 Li dyy + 117 1.460065 6 Li dzz 69 1.282029 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.857633D-01 - MO Center= 1.7D-01, -1.5D+00, -1.3D+00, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.895419D-01 + MO Center= -3.4D-01, -1.4D+00, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.612319 2 H s 102 -3.410686 6 Li s - 131 1.964755 7 Li s 73 1.788977 5 Li s - 53 1.763431 4 H s 94 1.731275 6 Li s - 112 -1.594735 6 Li dxx 115 -1.469291 6 Li dyy - 13 -1.229517 1 Li pz 69 -1.223177 5 Li s + 33 2.934079 2 H s 53 -2.529644 4 H s + 11 1.035938 1 Li px 141 -0.769713 7 Li dxx + 13 -0.746039 1 Li pz 31 0.737467 2 H s + 99 0.738703 6 Li px 102 0.741062 6 Li s + 117 0.731708 6 Li dzz 126 0.735180 7 Li pz - Vector 88 Occ=0.000000D+00 E= 3.880467D-01 - MO Center= -7.8D-01, -1.2D+00, 7.1D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 3.924543D-01 + MO Center= 7.1D-01, -8.0D-01, 7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.179321 4 H s 33 -1.790081 2 H s - 102 -1.511844 6 Li s 11 -1.177563 1 Li px - 117 -0.973771 6 Li dzz 131 0.904981 7 Li s - 126 -0.776134 7 Li pz 7 0.681880 1 Li px - 94 0.684925 6 Li s 141 0.684272 7 Li dxx + 96 1.492062 6 Li py 92 -1.141207 6 Li py + 100 -1.056910 6 Li py 102 0.750664 6 Li s + 53 -0.626820 4 H s 104 0.571142 6 Li py + 8 -0.520279 1 Li py 42 0.468115 3 H s + 67 -0.361860 5 Li py 125 -0.358183 7 Li py - Vector 89 Occ=0.000000D+00 E= 3.930788D-01 - MO Center= 6.3D-01, -8.7D-01, 6.6D-01, r^2= 8.2D+00 + Vector 90 Occ=0.000000D+00 E= 4.122448D-01 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.227518 6 Li s 53 1.308269 4 H s - 96 -1.306932 6 Li py 92 1.118517 6 Li py - 100 1.086971 6 Li py 73 -1.019730 5 Li s - 131 -0.918872 7 Li s 33 0.838712 2 H s - 98 -0.719726 6 Li s 97 0.712593 6 Li pz + 8 1.718113 1 Li py 33 1.645780 2 H s + 53 1.558454 4 H s 12 -1.263415 1 Li py + 4 -1.195922 1 Li py 102 1.174179 6 Li s + 98 -0.952771 6 Li s 16 0.815143 1 Li py + 32 0.688744 2 H s 88 -0.689800 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 4.115160D-01 - MO Center= -1.0D+00, -1.6D+00, -9.9D-01, r^2= 7.1D+00 + Vector 91 Occ=0.000000D+00 E= 4.149280D-01 + MO Center= -1.9D-01, -1.5D+00, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.724170 1 Li py 33 1.470355 2 H s - 53 1.477565 4 H s 12 -1.183056 1 Li py - 4 -1.108928 1 Li py 98 -1.064671 6 Li s - 16 0.773568 1 Li py 94 -0.634746 6 Li s - 32 0.595484 2 H s 52 0.573777 4 H s + 33 5.665328 2 H s 53 5.269756 4 H s + 98 -3.202774 6 Li s 95 2.859378 6 Li px + 97 2.581487 6 Li pz 124 -2.255830 7 Li px + 68 -2.182134 5 Li pz 141 -2.171780 7 Li dxx + 14 2.157259 1 Li s 88 -2.146262 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.142310D-01 - MO Center= -1.1D-01, -1.5D+00, -1.4D-01, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.252323D-01 + MO Center= -1.3D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.903166 4 H s 33 4.417003 2 H s - 97 2.734856 6 Li pz 95 2.576519 6 Li px - 98 -2.588198 6 Li s 9 2.161863 1 Li pz - 7 2.114179 1 Li px 26 2.122720 1 Li dxz - 117 -2.101551 6 Li dzz 112 -2.028501 6 Li dxx + 53 5.396196 4 H s 33 -4.904969 2 H s + 97 3.219905 6 Li pz 95 -2.874639 6 Li px + 52 2.810449 4 H s 32 -2.674191 2 H s + 131 -2.409290 7 Li s 73 2.306610 5 Li s + 69 -2.292188 5 Li s 127 2.126765 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.231563D-01 - MO Center= -3.3D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 + Vector 93 Occ=0.000000D+00 E= 4.443945D-01 + MO Center= -6.6D-01, -1.4D+00, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.903188 2 H s 53 -4.468372 4 H s - 97 -2.954617 6 Li pz 32 2.916733 2 H s - 95 2.879443 6 Li px 52 -2.631434 4 H s - 73 -2.469064 5 Li s 131 2.375993 7 Li s - 127 -1.888894 7 Li s 69 1.869707 5 Li s + 53 -5.830482 4 H s 26 5.679618 1 Li dxz + 33 -5.642415 2 H s 98 4.440644 6 Li s + 68 3.117275 5 Li pz 124 2.938893 7 Li px + 88 2.594239 5 Li dzz 9 2.533732 1 Li pz + 52 -2.476695 4 H s 83 2.486243 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.459230D-01 - MO Center= -7.1D-01, -1.2D+00, -6.4D-01, r^2= 1.7D+01 + Vector 94 Occ=0.000000D+00 E= 4.620864D-01 + MO Center= 4.4D-01, 3.3D+00, 4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.511640 4 H s 33 5.450272 2 H s - 26 -5.040913 1 Li dxz 98 -4.214611 6 Li s - 68 -3.309013 5 Li pz 124 -3.204413 7 Li px - 52 2.880688 4 H s 88 -2.782781 5 Li dzz - 141 -2.730394 7 Li dxx 146 -2.526795 7 Li dzz + 52 -2.076589 4 H s 32 2.032294 2 H s + 9 -1.938675 1 Li pz 7 1.799480 1 Li px + 127 -1.578136 7 Li s 69 1.559501 5 Li s + 13 1.480585 1 Li pz 11 -1.449995 1 Li px + 33 1.336795 2 H s 53 -1.211230 4 H s - Vector 94 Occ=0.000000D+00 E= 4.588262D-01 - MO Center= 8.2D-01, 4.1D+00, 8.3D-01, r^2= 3.3D+00 + Vector 95 Occ=0.000000D+00 E= 4.707962D-01 + MO Center= -6.2D-01, -3.8D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.746625 7 Li s 73 1.641325 5 Li s - 9 -0.638863 1 Li pz 32 0.632447 2 H s - 7 0.549730 1 Li px 52 -0.463926 4 H s - 15 -0.427748 1 Li px 17 0.414173 1 Li pz - 47 -0.403473 3 H px 49 0.402419 3 H pz + 73 7.240984 5 Li s 131 -7.137737 7 Li s + 33 -5.068871 2 H s 69 -4.846484 5 Li s + 127 4.837632 7 Li s 52 4.801631 4 H s + 32 -4.766637 2 H s 53 4.762402 4 H s + 9 4.007228 1 Li pz 7 -3.673626 1 Li px - Vector 95 Occ=0.000000D+00 E= 4.714843D-01 - MO Center= -8.9D-01, -1.6D+00, -9.3D-01, r^2= 8.5D+00 + Vector 96 Occ=0.000000D+00 E= 4.916946D-01 + MO Center= -5.9D-01, -1.4D+00, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.139274 7 Li s 73 5.966912 5 Li s - 32 -5.180305 2 H s 52 4.800750 4 H s - 33 -4.388311 2 H s 127 4.337021 7 Li s - 7 -4.045065 1 Li px 69 -4.063180 5 Li s - 9 4.004744 1 Li pz 53 3.800260 4 H s + 24 3.558754 1 Li dxx 29 3.560813 1 Li dzz + 7 2.947098 1 Li px 9 2.782645 1 Li pz + 95 2.762937 6 Li px 97 2.481211 6 Li pz + 112 -2.357719 6 Li dxx 98 2.277393 6 Li s + 117 -2.219314 6 Li dzz 94 2.191056 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.870520D-01 - MO Center= -5.5D-01, -1.0D+00, -5.2D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.959544D-01 + MO Center= 7.0D-01, 3.7D+00, 7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.666231 1 Li dzz 24 3.555435 1 Li dxx - 9 2.896169 1 Li pz 97 2.578579 6 Li pz - 7 2.411790 1 Li px 95 2.357710 6 Li px - 102 2.215953 6 Li s 6 -2.140413 1 Li s - 117 -2.000157 6 Li dzz 27 1.971589 1 Li dyy + 98 4.225883 6 Li s 33 -3.287361 2 H s + 53 -3.194899 4 H s 102 -1.695876 6 Li s + 94 1.396042 6 Li s 6 1.254290 1 Li s + 14 1.202904 1 Li s 24 -1.160885 1 Li dxx + 29 -1.165558 1 Li dzz 99 -1.032541 6 Li px - Vector 97 Occ=0.000000D+00 E= 5.047545D-01 - MO Center= 6.8D-01, 3.3D+00, 7.4D-01, r^2= 9.9D+00 + Vector 98 Occ=0.000000D+00 E= 5.229773D-01 + MO Center= -3.2D-01, -1.4D+00, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.157232 6 Li s 53 -5.749272 4 H s - 33 -5.302900 2 H s 94 1.855675 6 Li s - 99 -1.768920 6 Li px 101 -1.719621 6 Li pz - 52 -1.706542 4 H s 10 -1.647568 1 Li s - 124 1.607947 7 Li px 32 -1.598502 2 H s + 73 3.671325 5 Li s 131 -3.652737 7 Li s + 124 2.562134 7 Li px 65 2.510697 5 Li s + 141 2.433496 7 Li dxx 88 -2.370597 5 Li dzz + 68 -2.357594 5 Li pz 123 -2.177963 7 Li s + 9 -2.093742 1 Li pz 7 2.080534 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.288172D-01 + MO Center= 2.6D-01, 4.5D-01, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.057475 4 H s 33 6.904809 2 H s + 98 -5.230425 6 Li s 52 4.728671 4 H s + 32 4.489959 2 H s 112 -2.909996 6 Li dxx + 117 -2.878163 6 Li dzz 95 2.686840 6 Li px + 97 2.679277 6 Li pz 29 -2.344113 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.358971D-01 + MO Center= 5.4D-01, 2.8D+00, 5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.569032 6 Li s 53 4.693614 4 H s + 33 4.635824 2 H s 14 -4.437775 1 Li s + 149 3.281260 8 H s 52 3.233817 4 H s + 32 3.110835 2 H s 42 -3.097153 3 H s + 150 -2.672009 8 H s 98 -2.520773 6 Li s + + Vector 101 Occ=0.000000D+00 E= 6.125158D-01 + MO Center= 2.1D-01, -1.4D+00, -2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.379015 4 H s 32 8.878678 2 H s + 97 -3.789060 6 Li pz 95 3.493338 6 Li px + 33 3.289791 2 H s 65 3.248881 5 Li s + 123 -3.211187 7 Li s 68 3.153887 5 Li pz + 53 -2.999037 4 H s 124 -2.829358 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.307244D-01 + MO Center= -6.3D-02, -1.5D+00, 1.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.671525 2 H s 52 7.650860 4 H s + 94 -5.832683 6 Li s 124 -3.551630 7 Li px + 68 -3.330488 5 Li pz 6 -3.229173 1 Li s + 95 3.103131 6 Li px 33 3.038569 2 H s + 123 -2.957207 7 Li s 97 2.810790 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.625600D-01 + MO Center= -4.2D-02, -1.3D+00, 7.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.018714 2 H s 38 0.834154 2 H py + 58 -0.811116 4 H py 73 0.790760 5 Li s + 52 -0.782612 4 H s 131 -0.748099 7 Li s + 113 0.408742 6 Li dxy 123 -0.409497 7 Li s + 116 -0.403793 6 Li dyz 17 0.378629 1 Li pz + + Vector 104 Occ=0.000000D+00 E= 6.961707D-01 + MO Center= 1.9D-02, -1.3D+00, -5.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.065091 2 H s 52 0.965390 4 H s + 94 -0.858278 6 Li s 58 0.850435 4 H py + 14 -0.826335 1 Li s 38 0.826211 2 H py + 102 0.603587 6 Li s 87 -0.467222 5 Li dyz + 142 -0.451761 7 Li dxy 124 -0.438589 7 Li px + + Vector 105 Occ=0.000000D+00 E= 7.569883D-01 + MO Center= -4.1D-01, -1.5D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.282041 2 H s 52 -2.882636 4 H s + 9 -1.736373 1 Li pz 7 1.703766 1 Li px + 24 1.435027 1 Li dxx 29 -1.336211 1 Li dzz + 95 1.080364 6 Li px 33 1.061587 2 H s + 97 -0.915519 6 Li pz 57 0.868252 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.031505D-01 + MO Center= 2.0D-01, -1.3D+00, 6.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.175581 2 H s 32 1.062508 2 H s + 95 1.061559 6 Li px 97 -1.044731 6 Li pz + 117 1.035162 6 Li dzz 112 -1.028693 6 Li dxx + 53 -0.997774 4 H s 52 -0.978192 4 H s + 65 -0.966131 5 Li s 123 0.834941 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.168659D-01 + MO Center= -2.1D-01, -1.2D+00, -2.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.424575 4 H s 32 2.359442 2 H s + 6 -2.109168 1 Li s 33 -1.776220 2 H s + 53 -1.694185 4 H s 102 -1.619943 6 Li s + 98 1.579382 6 Li s 14 1.303669 1 Li s + 7 -1.255956 1 Li px 9 -1.185776 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.299525D-01 + MO Center= 7.6D-01, 4.3D+00, 7.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.263012 6 Li s 98 -1.344694 6 Li s + 53 1.058868 4 H s 33 1.053066 2 H s + 131 -0.966682 7 Li s 73 -0.889697 5 Li s + 148 -0.744149 8 H s 41 -0.728167 3 H s + 42 0.664359 3 H s 47 0.647167 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.520217D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.848777 3 H pz 156 0.848532 8 H pz + 47 0.843838 3 H px 154 -0.843913 8 H px + 33 0.259206 2 H s 32 0.235124 2 H s + 53 -0.231288 4 H s 52 -0.219651 4 H s + 73 -0.209383 5 Li s 131 0.204095 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.529116D-01 + MO Center= 7.9D-01, 4.5D+00, 8.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.184153 3 H py 155 -1.187657 8 H py + 94 -0.391052 6 Li s 102 -0.346584 6 Li s + 73 0.342442 5 Li s 131 0.339578 7 Li s + 14 -0.333298 1 Li s 98 -0.294526 6 Li s + 32 0.265622 2 H s 52 0.250052 4 H s + + Vector 111 Occ=0.000000D+00 E= 8.772612D-01 + MO Center= -2.2D-01, -1.3D+00, -8.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.947588 7 Li s 65 1.805676 5 Li s + 127 1.152513 7 Li s 53 -1.073130 4 H s + 33 -1.054962 2 H s 69 1.041961 5 Li s + 98 -0.973560 6 Li s 94 -0.956046 6 Li s + 115 0.944601 6 Li dyy 144 -0.771140 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068469D+00 + MO Center= -6.4D-01, -1.4D+00, -6.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.947950 5 Li dxy 139 -0.949800 7 Li dyz + 136 -0.872640 7 Li dxy 81 0.864952 5 Li dyz + 145 0.426816 7 Li dyz 84 -0.422502 5 Li dxy + 142 0.341250 7 Li dxy 87 -0.337003 5 Li dyz + 33 0.302175 2 H s 110 -0.303541 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.074538D+00 + MO Center= -6.7D-01, -1.4D+00, -6.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.054111 7 Li dyz 78 1.041635 5 Li dxy + 81 0.843733 5 Li dyz 136 0.823901 7 Li dxy + 102 0.672706 6 Li s 145 -0.496645 7 Li dyz + 84 -0.486430 5 Li dxy 14 -0.456269 1 Li s + 33 -0.419521 2 H s 53 -0.408264 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.080554D+00 + MO Center= -8.9D-01, -1.4D+00, -5.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.874495 1 Li s 138 -0.684615 7 Li dyy + 80 -0.636097 5 Li dyy 140 0.599368 7 Li dzz + 77 0.581879 5 Li dxx 14 -0.568905 1 Li s + 137 0.538121 7 Li dxz 53 0.520004 4 H s + 73 0.508451 5 Li s 79 0.470123 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084620D+00 + MO Center= -5.6D-01, -1.4D+00, -8.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.848520 5 Li s 131 -1.836568 7 Li s + 33 -0.889180 2 H s 17 0.847010 1 Li pz + 15 -0.830779 1 Li px 79 -0.745724 5 Li dxz + 137 0.705627 7 Li dxz 80 0.661414 5 Li dyy + 138 -0.623393 7 Li dyy 53 0.573745 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.096569D+00 + MO Center= -3.1D-02, -1.4D+00, -1.1D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.050672 5 Li dxy 81 -1.011405 5 Li dyz + 139 -0.797698 7 Li dyz 136 0.778109 7 Li dxy + 84 -0.588614 5 Li dxy 87 0.486379 5 Li dyz + 145 0.450044 7 Li dyz 33 -0.426892 2 H s + 110 0.427349 6 Li dyz 142 -0.366839 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.099352D+00 + MO Center= -1.1D+00, -1.4D+00, -5.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.123586 7 Li dxy 139 -1.000518 7 Li dyz + 81 0.880589 5 Li dyz 78 -0.764863 5 Li dxy + 33 -0.550032 2 H s 142 -0.545221 7 Li dxy + 145 0.539640 7 Li dyz 87 -0.430443 5 Li dyz + 84 0.406673 5 Li dxy 98 0.382481 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.113267D+00 + MO Center= -7.5D-01, -1.4D+00, -6.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.131289 1 Li s 14 -3.789712 1 Li s + 10 2.222445 1 Li s 131 1.416533 7 Li s + 123 -1.405190 7 Li s 27 -1.382180 1 Li dyy + 73 1.341435 5 Li s 65 -1.119319 5 Li s + 137 -1.091312 7 Li dxz 79 -1.081886 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.122520D+00 + MO Center= 6.9D-01, -1.3D+00, -2.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.513109 6 Li s 53 3.205871 4 H s + 65 -2.911431 5 Li s 98 -2.215736 6 Li s + 102 1.856414 6 Li s 123 -1.663466 7 Li s + 52 1.645720 4 H s 33 1.607558 2 H s + 115 1.336138 6 Li dyy 6 1.081079 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125902D+00 + MO Center= -4.1D-01, -1.4D+00, 2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.987794 2 H s 123 -3.821463 7 Li s + 53 -3.190266 4 H s 65 3.021800 5 Li s + 32 2.463867 2 H s 52 -2.016634 4 H s + 127 -1.938864 7 Li s 69 1.862424 5 Li s + 95 1.404529 6 Li px 97 -1.192647 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138743D+00 + MO Center= 8.0D-01, -1.3D+00, 7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.335006 6 Li dxy 110 1.295421 6 Li dyz + 102 0.800988 6 Li s 113 -0.803979 6 Li dxy + 116 -0.783124 6 Li dyz 81 0.440461 5 Li dyz + 136 0.421988 7 Li dxy 131 -0.368127 7 Li s + 73 -0.359929 5 Li s 87 -0.312642 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.151839D+00 + MO Center= 6.7D-01, -1.3D+00, 6.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.276643 6 Li dyz 107 1.247998 6 Li dxy + 113 -0.684529 6 Li dxy 116 0.627664 6 Li dyz + 81 -0.547545 5 Li dyz 136 0.513846 7 Li dxy + 53 -0.462388 4 H s 22 0.426474 1 Li dyz + 33 0.426505 2 H s 87 0.403576 5 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152659D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.382369 1 Li dxy 22 1.301883 1 Li dyz + 25 -0.810081 1 Li dxy 28 -0.778969 1 Li dyz + 14 -0.409806 1 Li s 102 0.330900 6 Li s + 116 -0.332250 6 Li dyz 33 -0.307937 2 H s + 21 0.246666 1 Li dyy 32 -0.240683 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.162196D+00 + MO Center= -7.8D-01, -1.4D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.929114 5 Li s 131 -1.770338 7 Li s + 69 -1.609162 5 Li s 127 1.555512 7 Li s + 123 1.347828 7 Li s 65 -1.276977 5 Li s + 13 -1.102991 1 Li pz 85 1.083334 5 Li dxz + 7 1.075312 1 Li px 9 -1.034982 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171971D+00 + MO Center= 2.6D-01, -1.4D+00, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.955967 1 Li s 94 1.692359 6 Li s + 108 1.612852 6 Li dxz 14 -1.206729 1 Li s + 114 -1.115492 6 Li dxz 112 -0.925297 6 Li dxx + 117 -0.907236 6 Li dzz 21 -0.877196 1 Li dyy + 24 -0.776031 1 Li dxx 10 -0.755165 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186383D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.843091 6 Li s 6 -4.352519 1 Li s + 14 2.515456 1 Li s 102 -1.774337 6 Li s + 115 -1.773863 6 Li dyy 10 -1.678884 1 Li s + 27 1.635623 1 Li dyy 112 -1.363033 6 Li dxx + 117 -1.358234 6 Li dzz 98 1.282280 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.195006D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.411177 1 Li dyz 19 1.395112 1 Li dxy + 28 0.963844 1 Li dyz 25 -0.953924 1 Li dxy + 145 0.359759 7 Li dyz 84 -0.354081 5 Li dxy + 65 0.338832 5 Li s 131 0.340470 7 Li s + 73 -0.331464 5 Li s 123 -0.333039 7 Li s + + Vector 128 Occ=0.000000D+00 E= 1.257853D+00 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.004823 5 Li s 131 -1.797632 7 Li s + 15 -1.137282 1 Li px 17 1.141912 1 Li pz + 52 1.047272 4 H s 33 1.011259 2 H s + 23 0.908530 1 Li dzz 18 -0.899787 1 Li dxx + 32 -0.802637 2 H s 53 -0.747334 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.303645D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.465048 5 Li s 123 6.343690 7 Li s + 14 4.286988 1 Li s 94 -3.050784 6 Li s + 131 -2.037610 7 Li s 73 -1.930554 5 Li s + 86 -1.830246 5 Li dyy 144 -1.774953 7 Li dyy + 26 1.728369 1 Li dxz 83 -1.674332 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.342767D+00 + MO Center= 7.9D-01, 4.5D+00, 8.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.494541 3 H s 148 -6.493322 8 H s + 47 2.837870 3 H px 49 2.826072 3 H pz + 154 2.839326 8 H px 156 2.827560 8 H pz + 14 1.077656 1 Li s 149 -1.055604 8 H s + 42 1.049898 3 H s 102 -1.039318 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390650D+00 + MO Center= -2.8D-01, -1.4D+00, -6.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.513567 5 Li s 123 4.373617 7 Li s + 6 2.420655 1 Li s 83 -2.274205 5 Li dxx + 98 -2.210467 6 Li s 86 -2.096970 5 Li dyy + 88 -2.103644 5 Li dzz 146 -1.845032 7 Li dzz + 53 1.748282 4 H s 26 -1.718795 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.423430D+00 + MO Center= -5.1D-01, -1.4D+00, 9.7D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.467400 7 Li s 65 -10.700703 5 Li s + 141 -4.624874 7 Li dxx 146 -4.520300 7 Li dzz + 144 -4.265640 7 Li dyy 88 3.983842 5 Li dzz + 83 3.857865 5 Li dxx 86 3.633775 5 Li dyy + 33 2.528026 2 H s 135 -2.459429 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470400D+00 + MO Center= -4.2D-01, -1.4D+00, -8.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.752540 5 Li s 123 12.236069 7 Li s + 88 -5.499609 5 Li dzz 141 -4.928901 7 Li dxx + 83 -4.735794 5 Li dxx 86 -4.642453 5 Li dyy + 6 4.214391 1 Li s 146 -4.224263 7 Li dzz + 144 -4.155911 7 Li dyy 53 4.016435 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.504893D+00 + MO Center= -4.0D-01, -1.4D+00, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.234580 7 Li s 65 10.656538 5 Li s + 141 4.148536 7 Li dxx 88 -3.922651 5 Li dzz + 146 3.762424 7 Li dzz 144 3.590744 7 Li dyy + 83 -3.551897 5 Li dxx 86 -3.408248 5 Li dyy + 138 2.116630 7 Li dyy 140 2.005973 7 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.529254D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.131948 6 Li s 6 11.095753 1 Li s + 112 -7.073198 6 Li dxx 117 -7.070209 6 Li dzz + 115 -6.415162 6 Li dyy 29 -4.006120 1 Li dzz + 24 -3.962813 1 Li dxx 27 -3.686252 1 Li dyy + 109 -3.613933 6 Li dyy 90 -3.463634 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585324D+00 + MO Center= -5.4D-01, -1.5D+00, -5.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.700157 1 Li s 94 -10.741209 6 Li s + 24 -7.497898 1 Li dxx 29 -7.515868 1 Li dzz + 27 -6.348966 1 Li dyy 112 4.573640 6 Li dxx + 117 4.593174 6 Li dzz 115 3.792190 6 Li dyy + 21 -3.766584 1 Li dyy 2 -3.545903 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.248610D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.728946 6 Li s 41 -1.441464 3 H s + 148 -1.415714 8 H s 131 -1.364158 7 Li s + 73 -1.277137 5 Li s 40 1.125694 3 H s + 147 1.120686 8 H s 33 1.110467 2 H s + 53 1.080514 4 H s 42 1.040874 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368165D+00 + MO Center= 8.0D-01, 4.6D+00, 8.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.701245 3 H s 148 -3.707617 8 H s + 102 2.386245 6 Li s 149 1.982416 8 H s + 42 -1.968949 3 H s 14 -1.737010 1 Li s + 150 -1.389716 8 H s 43 1.345649 3 H s + 40 -1.095944 3 H s 147 1.101341 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.419893D+00 + MO Center= 2.8D-01, -1.4D+00, -2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.430214 4 H s 32 4.334245 2 H s + 51 -2.453688 4 H s 31 -1.943164 2 H s + 68 -1.785828 5 Li pz 97 1.496151 6 Li pz + 124 -1.428908 7 Li px 117 -1.362871 6 Li dzz + 53 1.337403 4 H s 50 1.321501 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.437102D+00 + MO Center= -2.5D-01, -1.4D+00, 2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.525142 2 H s 52 -4.233509 4 H s + 31 -2.424389 2 H s 51 1.876445 4 H s + 95 1.798587 6 Li px 124 -1.640626 7 Li px + 33 1.630249 2 H s 97 -1.472712 6 Li pz + 30 1.317307 2 H s 68 1.230353 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.234507D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.908095 6 Li s 41 -0.558529 3 H s + 148 -0.547420 8 H s 44 -0.519027 3 H px + 151 0.520657 8 H px 46 -0.516876 3 H pz + 153 0.518515 8 H pz 98 -0.430440 6 Li s + 131 -0.430534 7 Li s 73 -0.410170 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543630D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.888580 7 Li s 73 0.875022 5 Li s + 44 0.590700 3 H px 46 -0.593647 3 H pz + 151 0.586991 8 H px 153 -0.589849 8 H pz + 17 0.324688 1 Li pz 15 -0.318107 1 Li px + 49 0.285528 3 H pz 47 -0.284079 3 H px + + Vector 143 Occ=0.000000D+00 E= 3.563948D+00 + MO Center= 8.0D-01, 4.5D+00, 8.2D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.366672 6 Li s 33 -1.097099 2 H s + 53 -1.069930 4 H s 45 -0.830825 3 H py + 152 -0.831908 8 H py 48 0.409179 3 H py + 155 0.407808 8 H py 99 -0.337117 6 Li px + 101 -0.336691 6 Li pz 94 0.315107 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696624D+00 + MO Center= 1.3D-02, -1.4D+00, -4.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878414 2 H py 55 -0.877921 4 H py + 38 -0.553354 2 H py 58 0.550804 4 H py + 73 -0.139808 5 Li s 131 0.135353 7 Li s + 116 0.129264 6 Li dyz 113 -0.128084 6 Li dxy + 32 -0.124411 2 H s 52 0.113399 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.720978D+00 + MO Center= 1.3D-02, -1.4D+00, -3.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883685 2 H py 55 0.882825 4 H py + 38 -0.572656 2 H py 58 -0.569854 4 H py + 32 -0.173195 2 H s 14 0.162442 1 Li s + 52 -0.152239 4 H s 102 -0.143610 6 Li s + 87 0.136853 5 Li dyz 96 0.137101 6 Li py + + Vector 146 Occ=0.000000D+00 E= 3.818219D+00 + MO Center= 2.9D-01, -1.4D+00, -3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.457966 1 Li s 54 -0.962278 4 H px + 57 0.721069 4 H px 36 -0.682603 2 H pz + 7 0.674065 1 Li px 52 -0.666167 4 H s + 10 -0.591606 1 Li s 39 0.512394 2 H pz + 9 0.462362 1 Li pz 102 0.461588 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.830912D+00 + MO Center= -3.2D-01, -1.4D+00, 3.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.013679 2 H pz 131 0.915153 7 Li s + 73 -0.878825 5 Li s 32 0.776292 2 H s + 39 -0.769408 2 H pz 54 -0.760468 4 H px + 9 -0.712844 1 Li pz 52 -0.654150 4 H s + 57 0.574667 4 H px 17 -0.537981 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.846552D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 0.645555 8 H pz 46 -0.642194 3 H pz + 151 -0.641943 8 H px 44 0.638670 3 H px + 49 0.466738 3 H pz 156 -0.468188 8 H pz + 47 -0.464187 3 H px 154 0.465556 8 H px + 73 0.092133 5 Li s 131 -0.089796 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.847315D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902637 3 H py 152 -0.900571 8 H py + 48 -0.656648 3 H py 155 0.654244 8 H py + 102 0.179081 6 Li s 131 -0.151073 7 Li s + 73 -0.141971 5 Li s 14 0.115572 1 Li s + 10 -0.104665 1 Li s 32 -0.088445 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.990262D+00 + MO Center= 6.4D-01, -1.4D+00, -6.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.552525 5 Li s 56 -1.130237 4 H pz + 59 1.024195 4 H pz 94 -0.902279 6 Li s + 123 -0.719489 7 Li s 34 0.611504 2 H px + 37 -0.559586 2 H px 86 -0.462495 5 Li dyy + 131 0.417531 7 Li s 73 -0.381334 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.001526D+00 + MO Center= -5.8D-01, -1.4D+00, 6.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.714506 6 Li s 123 -1.598564 7 Li s + 34 1.064863 2 H px 37 -0.979105 2 H px + 65 -0.839291 5 Li s 115 -0.755709 6 Li dyy + 117 -0.630902 6 Li dzz 6 0.567635 1 Li s + 112 -0.525854 6 Li dxx 109 -0.507093 6 Li dyy + + Vector 152 Occ=0.000000D+00 E= 4.302044D+00 + MO Center= -3.8D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.051870 7 Li s 94 2.977079 6 Li s + 65 2.907190 5 Li s 6 -1.390697 1 Li s + 33 -0.973189 2 H s 118 -0.937454 7 Li s + 53 -0.928940 4 H s 60 -0.886560 5 Li s + 89 -0.847874 6 Li s 32 -0.729073 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319932D+00 + MO Center= -6.5D-01, -1.4D+00, -7.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.265833 5 Li s 123 -3.171632 7 Li s + 60 -1.155747 5 Li s 118 1.127783 7 Li s + 61 0.934475 5 Li s 119 -0.914168 7 Li s + 73 0.871979 5 Li s 131 -0.861357 7 Li s + 86 -0.815873 5 Li dyy 83 -0.809635 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.360011D+00 + MO Center= -7.8D-01, -1.5D+00, -8.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.370321 1 Li s 65 1.395694 5 Li s + 123 1.336401 7 Li s 1 -1.289659 1 Li s + 2 1.073542 1 Li s 102 -1.005146 6 Li s + 27 -0.846780 1 Li dyy 98 0.808904 6 Li s + 18 -0.775095 1 Li dxx 23 -0.777293 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420956D+00 + MO Center= 2.1D-01, -1.4D+00, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.768726 6 Li s 6 2.468730 1 Li s + 89 -1.242300 6 Li s 90 1.113783 6 Li s + 1 -0.815122 1 Li s 106 -0.740513 6 Li dxx + 111 -0.734163 6 Li dzz 102 0.684475 6 Li s + 115 -0.657617 6 Li dyy 27 -0.643418 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039714D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.633502 3 H s 148 -1.634177 8 H s + 47 0.934328 3 H px 49 0.930459 3 H pz + 154 0.933732 8 H px 156 0.929842 8 H pz + 44 -0.821623 3 H px 46 -0.818223 3 H pz + 151 -0.820883 8 H px 153 -0.817459 8 H pz alpha - beta orbital overlaps @@ -212812,2254 +333423,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.754 0.892 0.709 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.886 0.725 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.921 0.774 0.890 0.982 0.937 0.928 0.890 0.726 0.757 0.661 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.966 0.756 0.892 0.988 0.923 0.898 0.890 0.776 0.722 0.612 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 21 22 25 28 26 24 29 29 - overlap 0.573 0.716 0.563 0.727 0.650 0.856 0.776 0.557 0.639 0.533 + beta 20 25 19 22 26 28 24 27 30 31 + overlap 0.698 0.722 0.580 0.725 0.814 0.988 0.922 0.609 0.689 0.588 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 35 34 38 39 36 37 40 - overlap 0.718 0.490 0.829 0.647 0.623 0.859 0.721 0.787 0.850 0.968 + beta 29 33 36 34 35 38 39 32 37 40 + overlap 0.675 0.709 0.829 0.860 0.803 0.686 0.781 0.685 0.714 0.952 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 45 48 51 50 - overlap 0.912 0.904 0.872 0.736 0.696 0.742 0.785 0.836 0.793 0.898 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.909 0.914 0.794 0.807 0.715 0.723 0.902 0.839 0.976 0.801 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 52 54 53 56 55 57 59 58 60 - overlap 0.862 0.923 0.913 0.971 0.943 0.965 0.905 0.911 0.897 0.929 + beta 50 52 52 54 56 55 59 57 58 60 + overlap 0.842 0.688 0.692 0.800 0.776 0.964 0.772 0.962 0.956 0.767 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.965 0.957 0.948 0.967 0.945 0.966 0.992 0.995 0.956 0.948 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.979 0.880 0.880 0.931 0.911 0.932 0.934 0.952 0.922 0.899 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 84 85 82 89 87 88 89 86 91 - overlap 0.519 0.665 0.871 0.729 0.496 0.865 0.951 0.709 0.956 0.721 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 99 98 100 - overlap 0.985 0.785 0.746 0.997 0.997 0.992 0.995 0.857 0.993 0.856 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.997 0.997 1.000 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 118 116 119 120 - overlap 0.996 0.962 0.876 0.847 0.873 0.705 0.798 0.709 0.670 0.801 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 126 123 124 122 126 127 128 129 130 - overlap 0.646 0.618 0.769 0.932 0.933 0.692 0.973 0.974 0.980 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.935 0.795 0.853 0.983 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.998 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.998 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.59714401 y = -1.91263722 z = -0.60319762 - - moments of inertia (a.u.) - ------------------ - 606.618054811312 -77.227303354020 213.486981133277 - -77.227303354020 729.933500728776 -75.827637938267 - 213.486981133277 -75.827637938267 598.940174703197 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.283014 4.896192 1.735559 -6.348737 - 1 0 1 0 -2.034371 10.488664 7.019520 -19.542555 - 1 0 0 1 0.210070 4.859874 1.758319 -6.408123 - - 2 2 0 0 3.875606 -95.281713 -68.617794 167.775113 - 2 1 1 0 0.365367 -37.637792 -26.607788 64.610947 - 2 1 0 1 -18.050024 35.410368 34.502011 -87.962402 - 2 0 2 0 -11.470060 -133.558818 -115.417289 237.506047 - 2 0 1 1 0.526211 -37.298896 -26.483546 64.308653 - 2 0 0 2 4.706752 -96.638840 -70.131566 171.477157 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.117766 -3.488117 -2.072997 -0.000452 -0.000273 -0.000124 - 2 h -2.129652 -2.459013 2.107308 -0.000328 -0.000090 0.000322 - 3 h 1.105887 8.150035 1.130918 -0.000519 -0.000229 -0.000515 - 4 h 2.068738 -2.403796 -2.180159 0.000216 0.000153 0.000234 - 5 li 3.012536 -2.655916 -5.947422 0.000193 0.000024 -0.000605 - 6 li 1.763705 -1.619827 1.732326 0.000268 0.000063 0.000292 - 7 li -5.856226 -2.678451 3.056670 0.000110 0.000127 -0.000114 - 8 h 2.199541 8.497154 2.228083 0.000513 0.000225 0.000510 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.17 | - ---------------------------------------- - | WALL | 0.01 | 4.24 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -29.70890445 -7.4D-05 0.00060 0.00032 0.10898 0.26806 3168.5 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3101.7 - Time prior to 1st pass: 3101.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089101662 -4.53D+01 1.37D-04 2.12D-05 3105.2 - 1.18D-04 2.07D-05 - d= 0,ls=0.0,diis 2 -29.7089329793 -2.28D-05 1.55D-04 2.71D-06 3108.7 - 2.49D-05 1.85D-06 - d= 0,ls=0.0,diis 3 -29.7089111755 2.18D-05 1.93D-04 8.88D-06 3112.2 - 1.54D-05 3.20D-06 - d= 0,ls=0.0,diis 4 -29.7089222198 -1.10D-05 8.87D-05 5.24D-06 3115.5 - 8.60D-06 1.84D-06 - d= 0,ls=0.0,diis 5 -29.7089377219 -1.55D-05 1.20D-05 4.68D-08 3119.1 - 3.23D-06 2.23D-08 - d= 0,ls=0.0,diis 6 -29.7089378147 -9.28D-08 6.22D-06 1.27D-08 3122.6 - 1.42D-06 6.48D-09 - - - Total DFT energy = -29.708937814697 - One electron energy = -69.921214335407 - Coulomb energy = 30.484138565740 - Exchange-Corr. energy = -5.829017154751 - Nuclear repulsion energy = 15.557155109721 - - Numeric. integr. density = 15.000001861094 - - Total iterative time = 20.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782570D+00 - MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587471 5 Li s 61 0.434899 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781018D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587450 7 Li s 119 0.435088 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771722D+00 - MO Center= 9.2D-01, -8.4D-01, 9.0D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587473 6 Li s 90 0.434365 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.752778D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588274 1 Li s 2 0.429820 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.422702D-01 - MO Center= 8.8D-01, 4.4D+00, 9.0D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246402 3 H s 148 0.247022 8 H s - 102 0.213743 6 Li s 42 0.198942 3 H s - 40 0.182319 3 H s 147 0.181735 8 H s - 149 0.180031 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.911170D-01 - MO Center= -1.0D-01, -1.3D+00, -7.9D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.311621 2 H s 52 0.304973 4 H s - 94 0.235423 6 Li s 6 0.191438 1 Li s - 31 0.167503 2 H s 51 0.164882 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.645964D-01 - MO Center= -8.4D-02, -1.3D+00, -1.2D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.328718 4 H s 32 0.326527 2 H s - 51 -0.186853 4 H s 31 0.184908 2 H s - - Vector 8 Occ=1.000000D+00 E=-1.612340D-01 - MO Center= -1.6D+00, -1.9D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.295431 6 Li s 10 -0.265427 1 Li s - 6 -0.229377 1 Li s 65 -0.227829 5 Li s - 123 -0.227026 7 Li s 69 -0.217538 5 Li s - 127 -0.215294 7 Li s 98 0.172231 6 Li s - 7 0.150257 1 Li px - - Vector 9 Occ=0.000000D+00 E=-1.471384D-01 - MO Center= -1.2D+00, -1.7D+00, -1.5D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.327668 5 Li s 73 0.314631 5 Li s - 123 -0.305625 7 Li s 131 -0.303285 7 Li s - 69 0.245987 5 Li s 127 -0.217755 7 Li s - 68 -0.178911 5 Li pz 124 0.170845 7 Li px - 53 -0.160361 4 H s 33 0.154600 2 H s - - Vector 10 Occ=0.000000D+00 E=-1.320787D-01 - MO Center= 7.9D-02, -1.1D+00, 2.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.173930 1 Li s 102 -0.531757 6 Li s - 98 -0.459971 6 Li s 131 -0.417673 7 Li s - 73 -0.407452 5 Li s 127 -0.393445 7 Li s - 69 -0.371524 5 Li s 10 0.365029 1 Li s - 6 0.269281 1 Li s 94 -0.233122 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.206939D-01 - MO Center= -1.7D-01, -2.0D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.613126 6 Li s 102 0.526631 6 Li s - 73 -0.282034 5 Li s 53 -0.267884 4 H s - 131 -0.264188 7 Li s 33 -0.247856 2 H s - 100 -0.236873 6 Li py 8 -0.171161 1 Li py - 43 -0.156185 3 H s 71 -0.151638 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.166567D-01 - MO Center= 3.6D-01, -6.6D-01, 4.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.327853 6 Li s 131 -0.535565 7 Li s - 73 -0.459675 5 Li s 94 0.307014 6 Li s - 98 0.294118 6 Li s 10 0.286019 1 Li s - 99 0.247625 6 Li px 101 0.231975 6 Li pz - 53 -0.216844 4 H s 33 -0.195253 2 H s - - Vector 13 Occ=0.000000D+00 E=-1.138331D-01 - MO Center= 1.4D-01, -1.0D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.655004 7 Li s 73 1.616568 5 Li s - 17 0.700159 1 Li pz 15 -0.688370 1 Li px - 33 0.410691 2 H s 53 -0.385458 4 H s - 70 0.331653 5 Li px 130 -0.329927 7 Li pz - 101 -0.321043 6 Li pz 99 0.308420 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.820622D-02 - MO Center= -7.7D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.477974 7 Li s 73 0.444613 5 Li s - 71 0.401717 5 Li py 129 -0.398214 7 Li py - 17 0.240866 1 Li pz 15 -0.235500 1 Li px - 67 0.204000 5 Li py 125 -0.200501 7 Li py - 75 0.184880 5 Li py 133 -0.180917 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.524431D-02 - MO Center= 4.5D-01, -6.4D-01, 3.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.488118 1 Li s 102 -1.021744 6 Li s - 53 -0.977657 4 H s 33 -0.933679 2 H s - 100 -0.770522 6 Li py 43 0.706979 3 H s - 10 -0.661927 1 Li s 150 -0.606394 8 H s - 98 0.566646 6 Li s 101 -0.428131 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.436030D-02 - MO Center= 5.4D-01, -7.0D-01, 4.8D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.060610 1 Li s 131 -1.245165 7 Li s - 73 -1.216624 5 Li s 98 0.945339 6 Li s - 102 -0.947609 6 Li s 100 -0.659582 6 Li py - 16 0.534697 1 Li py 104 -0.509119 6 Li py - 12 0.426914 1 Li py 76 -0.377546 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.861646D-02 - MO Center= 6.9D-01, -7.9D-01, 7.8D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.071477 7 Li s 73 2.058426 5 Li s - 33 -1.751206 2 H s 53 1.710626 4 H s - 15 -0.957929 1 Li px 17 0.906472 1 Li pz - 101 0.722506 6 Li pz 99 -0.714016 6 Li px - 103 -0.681627 6 Li px 105 0.671252 6 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.710240D-02 - MO Center= -8.1D-01, -8.9D-01, -9.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.300154 1 Li s 102 -3.158253 6 Li s - 131 -1.226564 7 Li s 17 1.167273 1 Li pz - 15 1.036502 1 Li px 73 -0.867702 5 Li s - 10 -0.852191 1 Li s 69 -0.642461 5 Li s - 104 0.613940 6 Li py 127 -0.590602 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.210111D-02 - MO Center= 5.3D-01, 4.3D-01, 5.7D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.238404 6 Li s 73 -1.554816 5 Li s - 131 -1.424399 7 Li s 98 -1.412555 6 Li s - 14 -0.841129 1 Li s 150 0.637639 8 H s - 53 0.599911 4 H s 33 0.589833 2 H s - 76 -0.475472 5 Li pz 43 -0.467059 3 H s - - Vector 20 Occ=0.000000D+00 E=-7.012489D-02 - MO Center= -4.1D-01, -1.6D+00, -9.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.637390 5 Li s 102 -1.487484 6 Li s - 10 1.164392 1 Li s 131 1.164566 7 Li s - 150 0.949197 8 H s 43 -0.938721 3 H s - 69 -0.885302 5 Li s 98 -0.826348 6 Li s - 127 -0.813467 7 Li s 105 0.647382 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.902243D-02 - MO Center= -4.5D-01, -1.8D+00, -5.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.491943 1 Li s 131 -2.652452 7 Li s - 73 -2.570681 5 Li s 17 1.048775 1 Li pz - 15 1.030402 1 Li px 10 -0.633147 1 Li s - 98 -0.581912 6 Li s 33 -0.534344 2 H s - 104 0.533924 6 Li py 53 -0.529958 4 H s - - Vector 22 Occ=0.000000D+00 E=-6.678386D-02 - MO Center= -2.5D+00, -1.5D+00, -2.1D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.290332 7 Li s 73 6.022051 5 Li s - 17 1.818292 1 Li pz 15 -1.728524 1 Li px - 127 1.019764 7 Li s 69 -0.956926 5 Li s - 134 0.955718 7 Li pz 74 -0.925559 5 Li px - 33 -0.498652 2 H s 103 -0.500749 6 Li px - - Vector 23 Occ=0.000000D+00 E=-6.428225D-02 - MO Center= -1.4D+00, -1.7D+00, -1.4D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.244698 1 Li py 98 -1.597798 6 Li s - 53 0.892489 4 H s 133 -0.884643 7 Li py - 33 0.866904 2 H s 75 -0.869444 5 Li py - 43 0.741216 3 H s 150 -0.629761 8 H s - 71 -0.564506 5 Li py 129 -0.563425 7 Li py - - Vector 24 Occ=0.000000D+00 E=-6.182234D-02 - MO Center= -4.7D-01, -1.2D+00, -5.9D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.163202 7 Li s 73 4.830747 5 Li s - 105 1.550493 6 Li pz 103 -1.492718 6 Li px - 17 1.418760 1 Li pz 15 -1.231558 1 Li px - 132 -1.201171 7 Li px 76 1.108528 5 Li pz - 11 1.035923 1 Li px 13 -1.001538 1 Li pz - - Vector 25 Occ=0.000000D+00 E=-6.056393D-02 - MO Center= -2.4D+00, -2.0D+00, -2.1D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.212034 1 Li s 102 -2.251224 6 Li s - 10 2.022417 1 Li s 15 1.423785 1 Li px - 17 1.345956 1 Li pz 127 -0.886336 7 Li s - 69 -0.823145 5 Li s 76 -0.772220 5 Li pz - 73 -0.734211 5 Li s 132 -0.662497 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.543781D-02 - MO Center= -5.0D-01, -2.2D+00, -6.4D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.194779 7 Li s 73 2.170822 5 Li s - 75 -1.041572 5 Li py 133 0.978798 7 Li py - 103 -0.727712 6 Li px 127 -0.726798 7 Li s - 76 0.711651 5 Li pz 105 0.710567 6 Li pz - 132 -0.708409 7 Li px 69 0.678506 5 Li s - - Vector 27 Occ=0.000000D+00 E=-5.217568D-02 - MO Center= 2.1D+00, 5.3D-01, 2.1D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.779859 6 Li s 73 -2.945737 5 Li s - 131 -2.843242 7 Li s 150 1.918092 8 H s - 103 -1.851328 6 Li px 105 -1.856886 6 Li pz - 43 -1.697223 3 H s 98 1.557184 6 Li s - 10 -1.181787 1 Li s 14 -1.171275 1 Li s - - Vector 28 Occ=0.000000D+00 E=-5.164128D-02 - MO Center= 6.0D-02, -8.3D-01, 1.0D-01, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.575747 7 Li s 73 11.508525 5 Li s - 105 3.601692 6 Li pz 103 -3.553569 6 Li px - 132 -3.465019 7 Li px 76 3.440176 5 Li pz - 127 -2.171054 7 Li s 69 2.079325 5 Li s - 13 1.547205 1 Li pz 11 -1.516093 1 Li px - - Vector 29 Occ=0.000000D+00 E=-4.452821D-02 - MO Center= -1.5D+00, 2.0D-01, -1.5D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.786046 1 Li s 102 -29.091148 6 Li s - 15 5.677945 1 Li px 17 5.627967 1 Li pz - 131 -5.290101 7 Li s 73 -5.202259 5 Li s - 103 4.741100 6 Li px 105 4.599161 6 Li pz - 16 4.204224 1 Li py 43 -2.368375 3 H s - - Vector 30 Occ=0.000000D+00 E=-4.324002D-02 - MO Center= -1.0D+00, -1.2D+00, -1.1D+00, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 42.799602 1 Li s 102 -22.589413 6 Li s - 73 -10.215529 5 Li s 131 -10.029105 7 Li s - 105 3.519476 6 Li pz 103 3.489599 6 Li px - 74 3.414588 5 Li px 134 3.369111 7 Li pz - 10 3.348390 1 Li s 15 2.895121 1 Li px - - Vector 31 Occ=0.000000D+00 E=-4.093936D-02 - MO Center= 2.9D-01, -1.9D+00, 2.3D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.144721 6 Li s 14 -15.310088 1 Li s - 131 -6.113319 7 Li s 73 -5.895238 5 Li s - 98 5.317345 6 Li s 15 -4.522300 1 Li px - 17 -4.482890 1 Li pz 103 -4.178651 6 Li px - 105 -4.029350 6 Li pz 104 -3.334021 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.962733D-02 - MO Center= 6.2D-02, -2.8D-01, -1.1D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.985603 6 Li s 131 -11.991702 7 Li s - 73 -11.798920 5 Li s 14 8.401734 1 Li s - 76 -3.499467 5 Li pz 132 -3.463539 7 Li px - 10 1.848738 1 Li s 105 -1.520945 6 Li pz - 103 -1.446443 6 Li px 16 1.405119 1 Li py - - Vector 33 Occ=0.000000D+00 E=-3.611870D-02 - MO Center= -6.2D-01, -2.1D+00, -5.6D-01, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.262174 1 Li s 73 -11.523796 5 Li s - 131 -6.398613 7 Li s 102 5.644941 6 Li s - 16 -3.096073 1 Li py 76 -2.751601 5 Li pz - 75 2.328596 5 Li py 15 2.237351 1 Li px - 132 -2.190689 7 Li px 133 2.183718 7 Li py - - Vector 34 Occ=0.000000D+00 E=-3.518283D-02 - MO Center= -1.8D+00, -2.6D+00, -1.6D+00, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -82.584567 7 Li s 73 78.817694 5 Li s - 17 37.080564 1 Li pz 15 -36.152553 1 Li px - 134 13.060573 7 Li pz 74 -12.433516 5 Li px - 132 -9.690937 7 Li px 76 9.382322 5 Li pz - 14 3.790681 1 Li s 105 3.638676 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.443538D-02 - MO Center= 1.1D+00, -8.6D-01, 9.0D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.369018 5 Li s 131 -3.715475 7 Li s - 53 2.551137 4 H s 33 -2.425219 2 H s - 76 1.857250 5 Li pz 11 -1.811711 1 Li px - 13 1.815187 1 Li pz 132 -1.484287 7 Li px - 17 1.474867 1 Li pz 74 -1.418064 5 Li px - - Vector 36 Occ=0.000000D+00 E=-3.188873D-02 - MO Center= -1.0D+00, -1.7D+00, -8.7D-01, r^2= 9.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.634293 1 Li s 131 -28.407957 7 Li s - 73 -27.568966 5 Li s 102 17.928097 6 Li s - 134 6.472726 7 Li pz 74 6.206374 5 Li px - 76 -5.848847 5 Li pz 132 -5.855343 7 Li px - 105 -2.942043 6 Li pz 103 -2.862680 6 Li px - - Vector 37 Occ=0.000000D+00 E=-3.006509D-02 - MO Center= -3.2D-01, -1.1D+00, -2.5D-01, r^2= 9.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -49.639147 7 Li s 73 48.608940 5 Li s - 17 28.316177 1 Li pz 15 -28.085961 1 Li px - 134 11.385606 7 Li pz 74 -11.203675 5 Li px - 105 -4.472973 6 Li pz 103 4.278096 6 Li px - 133 3.323501 7 Li py 75 -3.257418 5 Li py - - Vector 38 Occ=0.000000D+00 E=-2.797925D-02 - MO Center= 1.8D+00, -6.3D-01, 1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.197043 6 Li s 14 -9.605581 1 Li s - 98 -6.885801 6 Li s 33 5.823609 2 H s - 53 5.794094 4 H s 73 -5.781169 5 Li s - 131 -5.011012 7 Li s 103 -4.609744 6 Li px - 105 -4.454760 6 Li pz 69 -2.531417 5 Li s - - Vector 39 Occ=0.000000D+00 E=-2.674865D-02 - MO Center= 1.6D-01, -1.3D+00, 1.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.181104 1 Li s 102 -11.781268 6 Li s - 131 -11.068069 7 Li s 73 -9.595253 5 Li s - 10 -6.932526 1 Li s 17 3.860833 1 Li pz - 15 3.081911 1 Li px 98 2.886739 6 Li s - 134 2.635592 7 Li pz 103 2.583707 6 Li px - - Vector 40 Occ=0.000000D+00 E=-1.637048D-02 - MO Center= -8.7D-01, -1.1D+00, -5.6D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -7.067479 7 Li s 69 6.776457 5 Li s - 13 4.581098 1 Li pz 11 -4.484801 1 Li px - 131 3.917732 7 Li s 73 -3.502660 5 Li s - 130 2.942542 7 Li pz 70 -2.799224 5 Li px - 128 -2.622666 7 Li px 72 2.583286 5 Li pz - - Vector 41 Occ=0.000000D+00 E=-7.835870D-03 - MO Center= 1.4D-01, -7.6D-01, 1.7D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.606846 1 Li s 131 -10.208106 7 Li s - 73 -9.806217 5 Li s 102 9.042632 6 Li s - 98 4.795874 6 Li s 10 -3.535036 1 Li s - 33 -2.461294 2 H s 53 -2.473066 4 H s - 76 -2.459183 5 Li pz 132 -2.449849 7 Li px - - Vector 42 Occ=0.000000D+00 E= 4.018837D-03 - MO Center= 3.4D-03, -1.0D+00, 6.7D-03, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.823598 1 Li s 102 -5.578316 6 Li s - 98 -2.106941 6 Li s 17 1.194365 1 Li pz - 69 1.186348 5 Li s 103 1.154555 6 Li px - 100 1.120638 6 Li py 105 1.099922 6 Li pz - 127 1.065075 7 Li s 15 0.971489 1 Li px - - Vector 43 Occ=0.000000D+00 E= 9.303532D-03 - MO Center= -8.3D-01, -8.9D-01, -9.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.311470 6 Li s 14 -8.057027 1 Li s - 98 -7.403642 6 Li s 33 2.925872 2 H s - 53 2.904583 4 H s 103 -2.105154 6 Li px - 105 -2.063682 6 Li pz 131 -2.068097 7 Li s - 72 1.766789 5 Li pz 128 1.732372 7 Li px - - Vector 44 Occ=0.000000D+00 E= 1.441708D-02 - MO Center= -9.0D-01, -1.4D+00, -9.5D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.650370 5 Li s 131 -17.805153 7 Li s - 15 -13.039003 1 Li px 17 12.692738 1 Li pz - 74 -4.218026 5 Li px 134 4.145562 7 Li pz - 105 -3.269387 6 Li pz 103 2.969853 6 Li px - 11 2.857075 1 Li px 13 -2.611683 1 Li pz - - Vector 45 Occ=0.000000D+00 E= 1.521204D-02 - MO Center= 1.2D-01, -7.3D-01, 6.0D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.999822 1 Li s 102 -22.376797 6 Li s - 131 -9.123006 7 Li s 73 -7.260417 5 Li s - 17 5.464215 1 Li pz 103 4.361322 6 Li px - 15 4.331955 1 Li px 105 3.961188 6 Li pz - 10 -3.549282 1 Li s 16 2.807470 1 Li py - - Vector 46 Occ=0.000000D+00 E= 1.608204D-02 - MO Center= 9.5D-01, 4.0D-01, -5.6D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 21.482185 6 Li s 73 -11.271702 5 Li s - 131 -11.128806 7 Li s 10 -4.381282 1 Li s - 103 -3.769553 6 Li px 98 3.604175 6 Li s - 105 -3.139643 6 Li pz 14 2.792182 1 Li s - 132 -2.655203 7 Li px 101 -2.355725 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.626946D-02 - MO Center= -9.5D-01, -1.6D+00, 2.7D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.740115 6 Li s 131 -6.791730 7 Li s - 73 -6.497333 5 Li s 105 -2.631723 6 Li pz - 14 2.590365 1 Li s 10 -2.518362 1 Li s - 98 1.978657 6 Li s 76 -1.945461 5 Li pz - 127 -1.932963 7 Li s 99 -1.485539 6 Li px - - Vector 48 Occ=0.000000D+00 E= 2.599058D-02 - MO Center= -4.1D-01, -9.5D-01, -4.2D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.557170 6 Li s 14 -16.127634 1 Li s - 73 -8.194751 5 Li s 131 -7.746281 7 Li s - 98 -7.684859 6 Li s 10 6.555222 1 Li s - 103 -4.670287 6 Li px 105 -4.659772 6 Li pz - 17 -3.472246 1 Li pz 15 -3.294837 1 Li px - - Vector 49 Occ=0.000000D+00 E= 2.797195D-02 - MO Center= -1.4D-01, -1.5D+00, -3.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.683575 6 Li s 73 13.196440 5 Li s - 17 6.044636 1 Li pz 14 4.783545 1 Li s - 131 -4.569304 7 Li s 15 -3.565340 1 Li px - 103 2.964355 6 Li px 74 -2.682404 5 Li px - 127 1.983867 7 Li s 134 1.929067 7 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.826664D-02 - MO Center= -4.7D-01, -1.3D+00, -2.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.833611 7 Li s 102 -10.815396 6 Li s - 73 -6.832472 5 Li s 15 6.498877 1 Li px - 17 -4.695121 1 Li pz 14 3.557604 1 Li s - 134 -2.980663 7 Li pz 105 2.703089 6 Li pz - 74 2.398539 5 Li px 69 2.216167 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.640875D-02 - MO Center= -6.2D-01, -1.5D+00, -5.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -34.630308 7 Li s 73 33.179908 5 Li s - 17 13.887764 1 Li pz 15 -13.619825 1 Li px - 127 9.758500 7 Li s 69 -9.397873 5 Li s - 134 5.367323 7 Li pz 74 -5.142621 5 Li px - 132 -4.840485 7 Li px 76 4.705590 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.229380D-02 - MO Center= -1.2D+00, -2.9D+00, -1.1D+00, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.605991 1 Li s 131 -13.892941 7 Li s - 73 -12.925642 5 Li s 10 -4.444970 1 Li s - 134 3.034634 7 Li pz 74 2.850358 5 Li px - 69 2.833783 5 Li s 127 2.835600 7 Li s - 98 -2.618099 6 Li s 132 -2.397220 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.475463D-02 - MO Center= -1.5D+00, -9.2D-01, -1.4D+00, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.548695 1 Li s 131 -11.520118 7 Li s - 73 -10.219824 5 Li s 10 -3.909023 1 Li s - 102 3.265463 6 Li s 98 -3.133097 6 Li s - 134 2.804268 7 Li pz 127 2.593866 7 Li s - 74 2.562047 5 Li px 69 2.479891 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.053356D-02 - MO Center= -3.0D-01, -1.9D+00, -5.8D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 18.961445 5 Li s 131 -18.752166 7 Li s - 33 9.441325 2 H s 17 9.047223 1 Li pz - 15 -8.849304 1 Li px 53 -7.757404 4 H s - 74 -2.993070 5 Li px 134 2.911703 7 Li pz - 76 1.895258 5 Li pz 132 -1.706817 7 Li px - - Vector 55 Occ=0.000000D+00 E= 5.691320D-02 - MO Center= -1.6D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.236849 7 Li s 73 7.873226 5 Li s - 53 -5.785334 4 H s 17 4.746345 1 Li pz - 15 -4.689112 1 Li px 33 4.245897 2 H s - 11 1.691249 1 Li px 13 -1.676126 1 Li pz - 72 1.274527 5 Li pz 101 -1.255288 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.398988D-02 - MO Center= 3.5D-01, -1.2D+00, -2.6D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.885636 4 H s 98 -9.445893 6 Li s - 33 8.913633 2 H s 14 -8.070259 1 Li s - 10 7.200438 1 Li s 69 -5.518053 5 Li s - 73 4.611766 5 Li s 127 -4.097758 7 Li s - 131 3.640862 7 Li s 99 2.602437 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.349395D-02 - MO Center= 1.5D-01, 1.9D+00, 1.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 150 3.010392 8 H s 53 -2.970248 4 H s - 33 -2.897277 2 H s 10 2.866675 1 Li s - 43 -2.860741 3 H s 102 -2.076156 6 Li s - 42 1.990735 3 H s 149 -1.985637 8 H s - 127 1.532085 7 Li s 11 1.470712 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.398813D-02 - MO Center= -1.1D+00, -1.6D+00, -7.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.136646 7 Li s 127 7.636499 7 Li s - 73 7.507295 5 Li s 69 -6.350345 5 Li s - 11 4.897397 1 Li px 13 -4.857201 1 Li pz - 17 3.453474 1 Li pz 15 -3.300498 1 Li px - 130 -2.756248 7 Li pz 33 -2.710777 2 H s - - Vector 59 Occ=0.000000D+00 E= 7.687901D-02 - MO Center= -3.8D-01, -7.3D-01, -2.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 8.762253 4 H s 33 8.584120 2 H s - 102 7.719312 6 Li s 10 -4.342760 1 Li s - 131 -3.638040 7 Li s 98 -3.337303 6 Li s - 69 -2.933722 5 Li s 73 -2.675608 5 Li s - 13 -2.086321 1 Li pz 103 -1.632123 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.320599D-02 - MO Center= -1.6D-01, -1.4D+00, -3.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.999644 4 H s 33 7.800019 2 H s - 127 -6.243576 7 Li s 69 6.023241 5 Li s - 13 2.806820 1 Li pz 11 -2.753370 1 Li px - 73 -2.085789 5 Li s 131 1.802804 7 Li s - 97 -1.644126 6 Li pz 128 -1.585953 7 Li px - - Vector 61 Occ=0.000000D+00 E= 1.005452D-01 - MO Center= 4.5D-02, 8.5D-02, 1.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.457714 6 Li s 150 -2.289163 8 H s - 43 1.986417 3 H s 10 -1.955026 1 Li s - 98 1.806361 6 Li s 73 -1.384174 5 Li s - 149 1.322810 8 H s 14 -1.226055 1 Li s - 42 -1.161771 3 H s 32 0.889674 2 H s - - Vector 62 Occ=0.000000D+00 E= 1.025740D-01 - MO Center= -5.6D-01, -1.4D+00, -7.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.421047 4 H s 127 -5.247279 7 Li s - 69 5.109651 5 Li s 33 4.985193 2 H s - 13 2.936832 1 Li pz 11 -2.677529 1 Li px - 131 1.928113 7 Li s 73 -1.444839 5 Li s - 97 -1.314028 6 Li pz 128 -1.217467 7 Li px - - Vector 63 Occ=0.000000D+00 E= 1.250317D-01 - MO Center= 3.9D-02, -1.2D+00, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.980711 4 H s 33 4.650366 2 H s - 10 -2.592512 1 Li s 94 -2.230129 6 Li s - 102 -1.754223 6 Li s 97 1.688559 6 Li pz - 98 -1.648051 6 Li s 68 -1.566246 5 Li pz - 95 1.402589 6 Li px 124 -1.328600 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.297276D-01 - MO Center= -4.0D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.072412 2 H s 53 -5.625098 4 H s - 95 1.579175 6 Li px 13 -1.424527 1 Li pz - 124 -1.368737 7 Li px 123 -1.357100 7 Li s - 97 -1.208165 6 Li pz 11 1.175983 1 Li px - 32 1.080069 2 H s 65 1.067837 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.411116D-01 - MO Center= -6.9D-01, -1.5D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.371112 1 Li s 53 2.778392 4 H s - 33 2.731454 2 H s 10 -1.856061 1 Li s - 73 -1.223746 5 Li s 131 -1.134195 7 Li s - 98 -0.975256 6 Li s 102 -0.800808 6 Li s - 11 -0.659194 1 Li px 84 -0.643078 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.529930D-01 - MO Center= -7.0D-01, -1.4D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.674384 6 Li s 73 -1.457558 5 Li s - 131 -1.435063 7 Li s 33 -1.409271 2 H s - 98 1.318367 6 Li s 53 -1.288980 4 H s - 145 -0.856780 7 Li dyz 84 -0.838380 5 Li dxy - 14 -0.682391 1 Li s 103 -0.583411 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.774485D-01 - MO Center= -3.4D-01, -1.3D+00, -4.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.967947 6 Li s 14 -2.333686 1 Li s - 87 -0.995487 5 Li dyz 142 -0.937522 7 Li dxy - 98 -0.878607 6 Li s 145 0.745572 7 Li dyz - 131 -0.731672 7 Li s 73 -0.726073 5 Li s - 84 0.717566 5 Li dxy 33 0.667640 2 H s - - Vector 68 Occ=0.000000D+00 E= 1.867397D-01 - MO Center= 1.3D-01, -1.1D+00, 2.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 113 1.035412 6 Li dxy 116 -1.023835 6 Li dyz - 142 0.751778 7 Li dxy 87 -0.672444 5 Li dyz - 33 0.447193 2 H s 53 -0.383078 4 H s - 32 0.350344 2 H s 84 -0.346691 5 Li dxy - 145 0.325511 7 Li dyz 52 -0.305057 4 H s - - Vector 69 Occ=0.000000D+00 E= 2.007626D-01 - MO Center= -1.6D-01, -1.3D+00, -2.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.316569 5 Li s 127 2.213540 7 Li s - 33 -1.947000 2 H s 53 -1.891035 4 H s - 94 1.580702 6 Li s 10 -1.113171 1 Li s - 85 -1.087413 5 Li dxz 143 -1.025930 7 Li dxz - 114 -0.996123 6 Li dxz 14 -0.987190 1 Li s - - Vector 70 Occ=0.000000D+00 E= 2.143617D-01 - MO Center= -2.2D-01, -1.5D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.904893 2 H s 53 11.957020 4 H s - 98 -10.436686 6 Li s 14 -4.745331 1 Li s - 94 -3.666159 6 Li s 102 3.398173 6 Li s - 6 -2.872669 1 Li s 123 -2.463446 7 Li s - 127 -2.462910 7 Li s 65 -2.414968 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.244595D-01 - MO Center= 4.3D-01, -1.0D+00, 3.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.081788 1 Li s 98 -5.097508 6 Li s - 73 -2.569162 5 Li s 33 2.160457 2 H s - 131 -2.156910 7 Li s 53 2.074936 4 H s - 52 1.527123 4 H s 32 1.404296 2 H s - 127 1.304515 7 Li s 99 1.248645 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.299565D-01 - MO Center= -7.3D-01, -1.6D+00, -6.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.169294 7 Li s 73 7.471925 5 Li s - 17 4.912712 1 Li pz 15 -4.694185 1 Li px - 134 1.558644 7 Li pz 74 -1.453895 5 Li px - 69 1.321927 5 Li s 127 -1.210614 7 Li s - 32 1.157660 2 H s 52 -0.948585 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.409256D-01 - MO Center= -4.8D-01, -1.4D+00, -4.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.214176 4 H s 33 4.963895 2 H s - 127 -2.507676 7 Li s 69 2.493450 5 Li s - 52 -1.716332 4 H s 32 1.520316 2 H s - 97 -1.227880 6 Li pz 68 1.215640 5 Li pz - 128 -1.177012 7 Li px 95 1.156343 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.640791D-01 - MO Center= -2.4D-01, -1.4D+00, -7.0D-02, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.756724 6 Li s 14 -1.963331 1 Li s - 33 -1.838672 2 H s 32 -1.282807 2 H s - 116 -1.235170 6 Li dyz 28 -1.091612 1 Li dyz - 113 -1.057117 6 Li dxy 25 -0.918000 1 Li dxy - 27 -0.857026 1 Li dyy 9 0.717117 1 Li pz - - Vector 75 Occ=0.000000D+00 E= 2.659981D-01 - MO Center= -6.6D-01, -1.8D+00, -8.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.080368 4 H s 33 4.852174 2 H s - 32 3.255722 2 H s 52 -3.180013 4 H s - 95 1.857884 6 Li px 97 -1.785036 6 Li pz - 124 -1.527759 7 Li px 68 1.501651 5 Li pz - 7 1.416356 1 Li px 24 1.253622 1 Li dxx - - Vector 76 Occ=0.000000D+00 E= 2.873452D-01 - MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.249793 2 H s 53 -6.143897 4 H s - 32 3.935231 2 H s 52 -3.901736 4 H s - 73 2.747201 5 Li s 131 -2.429548 7 Li s - 95 2.357412 6 Li px 97 -2.135190 6 Li pz - 124 -1.940319 7 Li px 68 1.858828 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.887886D-01 - MO Center= -4.4D-01, -1.4D+00, -3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.999747 2 H s 53 5.659618 4 H s - 32 4.834898 2 H s 10 -4.761006 1 Li s - 52 4.672443 4 H s 94 -4.241374 6 Li s - 123 -2.915737 7 Li s 65 -2.832293 5 Li s - 124 -2.830300 7 Li px 68 -2.718581 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 3.008426D-01 - MO Center= -1.4D-02, -1.1D+00, 4.8D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.556354 1 Li s 102 -11.085370 6 Li s - 10 -4.755091 1 Li s 94 4.537886 6 Li s - 6 -4.376887 1 Li s 9 -3.953308 1 Li pz - 97 -3.935120 6 Li pz 95 -3.735236 6 Li px - 7 -3.664054 1 Li px 131 -3.403761 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.143813D-01 - MO Center= -4.5D-01, -1.5D+00, -4.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.688505 4 H s 33 9.485619 2 H s - 69 6.134529 5 Li s 127 -6.153046 7 Li s - 32 5.191003 2 H s 52 -5.148165 4 H s - 65 4.042866 5 Li s 123 -3.984960 7 Li s - 68 3.666679 5 Li pz 124 -3.679431 7 Li px - - Vector 80 Occ=0.000000D+00 E= 3.417686D-01 - MO Center= -3.5D-01, -1.7D-01, -3.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.728780 1 Li s 131 -4.990973 7 Li s - 73 -4.702861 5 Li s 53 -3.453699 4 H s - 65 3.373077 5 Li s 123 3.338646 7 Li s - 69 3.076340 5 Li s 33 -2.995759 2 H s - 10 -2.951339 1 Li s 127 2.896778 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.591184D-01 - MO Center= -4.3D-01, -6.4D-01, -4.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.887790 6 Li s 131 -3.488486 7 Li s - 53 -3.029905 4 H s 33 -2.969959 2 H s - 73 -2.973340 5 Li s 14 2.064855 1 Li s - 10 -1.877244 1 Li s 6 -1.805091 1 Li s - 127 1.700801 7 Li s 94 -1.638008 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.653387D-01 - MO Center= 3.5D-02, 1.8D+00, 1.0D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.994346 6 Li s 131 -5.610765 7 Li s - 73 -5.294670 5 Li s 14 -3.462089 1 Li s - 53 3.457974 4 H s 33 3.394844 2 H s - 98 -2.771825 6 Li s 103 -2.519970 6 Li px - 105 -2.440325 6 Li pz 42 1.408771 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.753981D-01 - MO Center= -4.7D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.870080 1 Li s 131 -4.626400 7 Li s - 73 -3.552370 5 Li s 94 -3.073022 6 Li s - 102 2.429007 6 Li s 98 -2.074681 6 Li s - 115 1.429026 6 Li dyy 117 1.206392 6 Li dzz - 126 -1.200263 7 Li pz 10 1.129858 1 Li s - - Vector 84 Occ=0.000000D+00 E= 3.815569D-01 - MO Center= -1.3D-01, -1.3D+00, -4.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.891353 5 Li s 131 -11.437038 7 Li s - 53 -5.256197 4 H s 33 5.066724 2 H s - 17 4.979051 1 Li pz 15 -4.839317 1 Li px - 65 -2.563108 5 Li s 123 2.408315 7 Li s - 52 -2.091757 4 H s 32 2.078620 2 H s - - Vector 85 Occ=0.000000D+00 E= 3.886540D-01 - MO Center= 1.9D-01, -8.7D-01, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.013596 6 Li py 102 -0.974691 6 Li s - 92 -0.906338 6 Li py 14 0.873981 1 Li s - 100 -0.655427 6 Li py 33 0.600194 2 H s - 126 -0.564012 7 Li pz 66 -0.526726 5 Li px - 67 0.526921 5 Li py 52 -0.487933 4 H s - - Vector 86 Occ=0.000000D+00 E= 3.898975D-01 - MO Center= 1.1D-01, -1.3D+00, -9.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.912789 1 Li s 102 -2.817606 6 Li s - 33 1.524947 2 H s 94 1.084812 6 Li s - 66 -1.045702 5 Li px 126 -0.837867 7 Li pz - 15 0.805925 1 Li px 13 -0.722395 1 Li pz - 17 0.704317 1 Li pz 10 -0.660218 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.932711D-01 - MO Center= -3.6D-01, -1.1D+00, 4.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.580846 4 H s 33 2.394706 2 H s - 131 -1.728640 7 Li s 73 1.567666 5 Li s - 11 0.966240 1 Li px 141 -0.841974 7 Li dxx - 15 -0.779787 1 Li px 99 0.761249 6 Li px - 31 0.754546 2 H s 13 -0.741590 1 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.078941D-01 - MO Center= 5.4D-01, -1.1D+00, -7.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.984500 4 H s 33 2.788005 2 H s - 95 1.871676 6 Li px 97 1.845891 6 Li pz - 26 1.758480 1 Li dxz 117 -1.551737 6 Li dzz - 112 -1.520271 6 Li dxx 7 1.453294 1 Li px - 9 1.317667 1 Li pz 114 -1.307300 6 Li dxz - - Vector 89 Occ=0.000000D+00 E= 4.090381D-01 - MO Center= -1.3D+00, -1.4D+00, -1.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.151883 4 H s 125 1.136822 7 Li py - 67 -0.963816 5 Li py 121 -0.913026 7 Li py - 97 0.831223 6 Li pz 129 -0.737837 7 Li py - 63 0.713093 5 Li py 25 0.637970 1 Li dxy - 69 -0.612669 5 Li s 73 -0.614709 5 Li s - - Vector 90 Occ=0.000000D+00 E= 4.138528D-01 - MO Center= 6.7D-02, -1.3D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.163897 4 H s 33 2.880924 2 H s - 102 -2.778729 6 Li s 26 2.741679 1 Li dxz - 97 2.227801 6 Li pz 95 2.154908 6 Li px - 7 2.129436 1 Li px 117 -2.051373 6 Li dzz - 9 2.027268 1 Li pz 112 -2.027191 6 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.303606D-01 - MO Center= -3.6D-01, -1.3D+00, -1.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.562887 2 H s 53 -4.826159 4 H s - 95 3.093570 6 Li px 32 2.954934 2 H s - 97 -2.894223 6 Li pz 73 -2.770369 5 Li s - 52 -2.664692 4 H s 131 2.654503 7 Li s - 127 -2.295975 7 Li s 69 2.178304 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.489231D-01 - MO Center= -8.4D-01, -1.1D+00, -8.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.403275 4 H s 33 4.638254 2 H s - 98 -3.153858 6 Li s 26 -3.034422 1 Li dxz - 68 -2.455763 5 Li pz 124 -2.359946 7 Li px - 88 -2.213898 5 Li dzz 141 -2.168035 7 Li dxx - 52 2.086714 4 H s 102 2.075864 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.534844D-01 - MO Center= -8.6D-01, -1.8D+00, -7.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.224925 4 H s 33 4.431485 2 H s - 98 -3.137103 6 Li s 26 -2.619820 1 Li dxz - 68 -2.514046 5 Li pz 124 -2.408827 7 Li px - 88 -2.249563 5 Li dzz 141 -2.203474 7 Li dxx - 52 2.184485 4 H s 146 -1.883175 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.591262D-01 - MO Center= 8.4D-01, 4.1D+00, 8.5D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.950568 7 Li s 73 1.799093 5 Li s - 53 0.601435 4 H s 9 -0.533052 1 Li pz - 15 -0.521474 1 Li px 17 0.504568 1 Li pz - 32 0.499709 2 H s 7 0.440060 1 Li px - 47 -0.403693 3 H px 49 0.401708 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.751634D-01 - MO Center= -8.7D-01, -1.6D+00, -9.6D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.255641 7 Li s 73 6.093066 5 Li s - 32 -5.300087 2 H s 52 4.983592 4 H s - 33 -4.592687 2 H s 127 4.410220 7 Li s - 7 -4.119468 1 Li px 69 -4.102336 5 Li s - 9 3.897238 1 Li pz 53 3.886501 4 H s - - Vector 96 Occ=0.000000D+00 E= 4.920131D-01 - MO Center= -4.3D-01, -6.5D-01, -3.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.583534 1 Li dzz 24 3.431683 1 Li dxx - 9 3.094029 1 Li pz 97 2.769701 6 Li pz - 102 2.710804 6 Li s 7 2.476647 1 Li px - 95 2.414459 6 Li px 32 -2.097491 2 H s - 117 -2.034803 6 Li dzz 6 -1.968787 1 Li s - - Vector 97 Occ=0.000000D+00 E= 5.071460D-01 - MO Center= 5.8D-01, 2.8D+00, 6.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 7.305168 6 Li s 53 -5.961851 4 H s - 33 -5.661698 2 H s 94 2.167480 6 Li s - 99 -1.869526 6 Li px 101 -1.832429 6 Li pz - 68 1.770813 5 Li pz 124 1.767366 7 Li px - 32 -1.668621 2 H s 52 -1.664902 4 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782285D+00 - MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586973 5 Li s 61 0.436910 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780730D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586957 7 Li s 119 0.436907 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771438D+00 - MO Center= 9.2D-01, -8.4D-01, 9.0D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587369 6 Li s 90 0.434386 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.752495D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587392 1 Li s 2 0.432967 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.422684D-01 - MO Center= 8.8D-01, 4.4D+00, 9.0D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246515 3 H s 148 0.247088 8 H s - 102 0.211670 6 Li s 42 0.198444 3 H s - 40 0.182273 3 H s 147 0.181694 8 H s - 149 0.179914 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.891753D-01 - MO Center= -7.1D-02, -1.3D+00, -5.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.344686 2 H s 52 0.342436 4 H s - 31 0.166784 2 H s 6 0.164657 1 Li s - 51 0.164312 4 H s 94 0.153497 6 Li s - - Vector 7 Occ=1.000000D+00 E=-2.623470D-01 - MO Center= -4.2D-02, -1.3D+00, -7.5D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.369563 4 H s 32 0.366027 2 H s - 51 -0.186376 4 H s 31 0.184878 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580518D-01 - MO Center= -2.1D-01, -1.5D+00, -1.8D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.510730 5 Li s 65 0.471398 5 Li s - 127 0.401755 7 Li s 123 0.357576 7 Li s - 102 -0.306280 6 Li s 73 0.257202 5 Li s - 53 -0.237976 4 H s 68 -0.210738 5 Li pz - 33 -0.178374 2 H s 124 -0.152498 7 Li px - - Vector 9 Occ=0.000000D+00 E=-1.549759D-01 - MO Center= -1.7D+00, -1.5D+00, -1.4D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.552568 7 Li s 73 -0.484886 5 Li s - 123 0.468350 7 Li s 127 0.469850 7 Li s - 65 -0.357980 5 Li s 69 -0.342874 5 Li s - 33 -0.262537 2 H s 15 0.230041 1 Li px - 124 -0.230832 7 Li px 17 -0.224675 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.442430D-01 - MO Center= 1.6D+00, -6.5D-01, 1.6D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.675243 6 Li s 14 -0.543179 1 Li s - 102 0.365132 6 Li s 94 0.312463 6 Li s - 10 -0.202216 1 Li s 6 -0.192647 1 Li s - 99 0.161687 6 Li px 101 0.157538 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.252868D-01 - MO Center= -3.3D-01, -2.2D+00, -3.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.633818 1 Li s 10 0.426646 1 Li s - 102 -0.422285 6 Li s 98 0.324589 6 Li s - 53 -0.268876 4 H s 100 -0.256622 6 Li py - 33 -0.254914 2 H s 71 -0.187641 5 Li py - 129 -0.182047 7 Li py - - Vector 12 Occ=0.000000D+00 E=-1.219617D-01 - MO Center= -9.8D-01, -9.5D-01, -1.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.864490 1 Li s 10 0.829266 1 Li s - 131 -0.431470 7 Li s 73 -0.400178 5 Li s - 100 0.219485 6 Li py 70 -0.179278 5 Li px - 33 -0.175898 2 H s 130 -0.176652 7 Li pz - 53 -0.172175 4 H s 6 0.156961 1 Li s - - Vector 13 Occ=0.000000D+00 E=-1.080653D-01 - MO Center= 1.0D-01, -1.0D+00, 4.4D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -0.615901 4 H s 33 0.600388 2 H s - 101 -0.445829 6 Li pz 99 0.441005 6 Li px - 70 0.293139 5 Li px 130 -0.288293 7 Li pz - 73 -0.185244 5 Li s 131 0.180526 7 Li s - 105 -0.176849 6 Li pz 103 0.171017 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.035018D-01 - MO Center= -6.6D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.463127 5 Li py 129 -0.457344 7 Li py - 70 -0.183061 5 Li px 67 0.181613 5 Li py - 125 -0.180119 7 Li py 130 0.180279 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.930656D-02 - MO Center= 1.5D-01, -6.9D-01, 1.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.729207 6 Li s 33 -1.362803 2 H s - 53 -1.354430 4 H s 100 -0.686226 6 Li py - 43 0.678057 3 H s 98 0.623690 6 Li s - 150 -0.588259 8 H s 14 -0.559361 1 Li s - 69 0.527315 5 Li s 127 0.511695 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.639904D-02 - MO Center= 4.8D-01, -8.4D-01, 5.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.110900 1 Li s 102 -1.504833 6 Li s - 100 -0.869074 6 Li py 98 0.856486 6 Li s - 131 -0.484246 7 Li s 73 -0.454214 5 Li s - 12 0.423738 1 Li py 43 0.394060 3 H s - 150 -0.389434 8 H s 72 -0.320310 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.667335D-02 - MO Center= 4.5D-01, -9.2D-01, 3.7D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.300175 7 Li s 73 2.118548 5 Li s - 53 -1.449355 4 H s 33 1.429121 2 H s - 17 0.989798 1 Li pz 15 -0.940210 1 Li px - 101 -0.834373 6 Li pz 99 0.800016 6 Li px - 134 0.594120 7 Li pz 70 -0.583759 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.462428D-02 - MO Center= 7.8D-02, -1.7D-01, 5.9D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.215056 1 Li s 73 -2.293714 5 Li s - 131 -2.291203 7 Li s 102 -1.297503 6 Li s - 43 1.072362 3 H s 150 -1.003494 8 H s - 15 0.894281 1 Li px 17 0.866800 1 Li pz - 33 -0.606321 2 H s 16 0.582624 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.164450D-02 - MO Center= 1.8D-01, 4.2D-01, 2.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.642958 6 Li s 73 -1.864998 5 Li s - 131 -1.797304 7 Li s 150 0.820429 8 H s - 12 -0.703195 1 Li py 43 -0.670411 3 H s - 14 0.600164 1 Li s 103 -0.568528 6 Li px - 76 -0.549852 5 Li pz 105 -0.550923 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.752948D-02 - MO Center= 7.8D-01, -2.9D-01, 7.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.222656 6 Li s 131 -0.985286 7 Li s - 73 -0.961308 5 Li s 12 0.868888 1 Li py - 98 -0.833471 6 Li s 150 0.675346 8 H s - 43 -0.495809 3 H s 16 0.469378 1 Li py - 129 -0.469703 7 Li py 71 -0.461461 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.062610D-02 - MO Center= 1.5D-01, -1.5D+00, 1.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.109812 1 Li s 98 1.939350 6 Li s - 33 -1.762407 2 H s 53 -1.753571 4 H s - 102 -1.397198 6 Li s 43 -1.236480 3 H s - 150 0.942119 8 H s 131 -0.784346 7 Li s - 73 -0.766311 5 Li s 99 -0.577266 6 Li px - - Vector 22 Occ=0.000000D+00 E=-5.606233D-02 - MO Center= 4.8D-01, -7.0D-01, 2.9D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.109281 7 Li s 73 6.942998 5 Li s - 105 1.771471 6 Li pz 103 -1.719107 6 Li px - 132 -1.580659 7 Li px 76 1.545231 5 Li pz - 127 -1.390098 7 Li s 101 1.354398 6 Li pz - 69 1.329722 5 Li s 99 -1.324495 6 Li px - - Vector 23 Occ=0.000000D+00 E=-5.427303D-02 - MO Center= -1.3D+00, -1.6D+00, -1.6D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.460390 7 Li s 102 -1.818376 6 Li s - 73 1.495219 5 Li s 14 -1.155658 1 Li s - 17 -0.539707 1 Li pz 69 -0.493252 5 Li s - 10 0.412774 1 Li s 103 0.378669 6 Li px - 123 -0.330720 7 Li s 65 -0.328517 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.959024D-02 - MO Center= -1.2D+00, -1.4D+00, -1.5D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.379281 7 Li s 73 8.230207 5 Li s - 17 2.443676 1 Li pz 15 -2.379332 1 Li px - 132 -2.120531 7 Li px 76 2.056972 5 Li pz - 69 1.701061 5 Li s 127 -1.548861 7 Li s - 74 -1.422303 5 Li px 103 -1.426442 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.917445D-02 - MO Center= -7.7D-01, -1.0D+00, -3.2D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.444408 6 Li s 10 2.327216 1 Li s - 73 1.784786 5 Li s 150 -1.705818 8 H s - 43 1.643135 3 H s 14 1.259719 1 Li s - 131 -0.959473 7 Li s 105 0.821032 6 Li pz - 127 -0.727182 7 Li s 134 0.651474 7 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.661949D-02 - MO Center= 4.9D-01, -2.9D-01, 4.8D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.170312 1 Li s 73 -6.641736 5 Li s - 131 -5.144289 7 Li s 102 3.176424 6 Li s - 150 1.919306 8 H s 43 -1.811419 3 H s - 10 1.713232 1 Li s 98 1.655444 6 Li s - 74 1.519228 5 Li px 76 -1.325173 5 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.596199D-02 - MO Center= 1.8D-01, -1.5D+00, 5.7D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.077817 7 Li s 73 16.935483 5 Li s - 17 5.994569 1 Li pz 15 -5.831208 1 Li px - 134 2.903458 7 Li pz 74 -2.603558 5 Li px - 132 -2.569609 7 Li px 76 2.444279 5 Li pz - 103 -2.410314 6 Li px 105 2.326184 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.299479D-02 - MO Center= -5.9D-01, -9.8D-01, -6.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.318860 7 Li s 73 7.003352 5 Li s - 17 2.115576 1 Li pz 15 -2.072581 1 Li px - 134 1.510917 7 Li pz 74 -1.458152 5 Li px - 105 1.068870 6 Li pz 103 -1.051147 6 Li px - 132 -1.054648 7 Li px 76 1.025151 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.014215D-02 - MO Center= 1.8D-01, 3.4D-02, 1.8D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.876980 1 Li s 102 -31.413299 6 Li s - 131 -7.481642 7 Li s 73 -6.950025 5 Li s - 10 6.057405 1 Li s 103 5.721166 6 Li px - 105 5.616422 6 Li pz 17 5.322624 1 Li pz - 15 5.233129 1 Li px 16 3.954255 1 Li py - - Vector 30 Occ=0.000000D+00 E=-3.560057D-02 - MO Center= -1.3D+00, -1.5D-01, -1.3D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.036124 6 Li s 131 -5.889695 7 Li s - 73 -5.144089 5 Li s 43 1.927385 3 H s - 14 1.872756 1 Li s 150 -1.626406 8 H s - 69 -1.284632 5 Li s 127 -1.261880 7 Li s - 15 -1.199359 1 Li px 10 1.153996 1 Li s - - Vector 31 Occ=0.000000D+00 E=-3.461962D-02 - MO Center= -3.4D-01, -2.5D+00, -2.9D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.240804 6 Li s 14 -18.984421 1 Li s - 73 -4.800314 5 Li s 131 -4.696510 7 Li s - 98 4.533121 6 Li s 103 -3.917276 6 Li px - 105 -3.860087 6 Li pz 104 -3.467557 6 Li py - 15 -3.436062 1 Li px 17 -3.437930 1 Li pz - - Vector 32 Occ=0.000000D+00 E=-3.209875D-02 - MO Center= -1.1D+00, -1.5D+00, -1.2D+00, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.235507 6 Li s 131 -13.087247 7 Li s - 73 -12.302572 5 Li s 14 11.698802 1 Li s - 132 -4.425887 7 Li px 76 -4.388129 5 Li pz - 98 -2.753925 6 Li s 105 -2.054692 6 Li pz - 103 -2.003992 6 Li px 17 1.908972 1 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.892793D-02 - MO Center= -8.5D-01, -2.2D+00, -7.8D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.532335 1 Li s 102 -5.901665 6 Li s - 131 -3.342122 7 Li s 16 -3.238187 1 Li py - 133 2.686941 7 Li py 75 2.605836 5 Li py - 17 2.037942 1 Li pz 73 -1.944126 5 Li s - 98 -1.706403 6 Li s 15 1.528525 1 Li px - - Vector 34 Occ=0.000000D+00 E=-2.718290D-02 - MO Center= 1.1D+00, -7.1D-01, 9.3D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.409187 5 Li s 131 -10.961354 7 Li s - 17 7.863497 1 Li pz 15 -7.791622 1 Li px - 74 -4.673685 5 Li px 134 4.583854 7 Li pz - 105 -4.389463 6 Li pz 103 4.333689 6 Li px - 53 1.859868 4 H s 33 -1.775698 2 H s - - Vector 35 Occ=0.000000D+00 E=-2.619887D-02 - MO Center= 1.8D+00, -5.2D-01, -1.3D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.964557 7 Li s 73 12.401163 5 Li s - 102 8.214244 6 Li s 98 -7.409532 6 Li s - 14 -6.881786 1 Li s 15 -5.756927 1 Li px - 53 5.100909 4 H s 33 4.242399 2 H s - 17 4.119374 1 Li pz 103 -3.573453 6 Li px - - Vector 36 Occ=0.000000D+00 E=-2.599097D-02 - MO Center= -2.6D+00, -2.1D+00, -8.2D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -48.634077 7 Li s 73 47.814046 5 Li s - 17 19.464865 1 Li pz 15 -18.459176 1 Li px - 132 -7.792413 7 Li px 76 7.491616 5 Li pz - 134 7.165056 7 Li pz 74 -7.007417 5 Li px - 105 4.514281 6 Li pz 14 3.294966 1 Li s - - Vector 37 Occ=0.000000D+00 E=-2.357733D-02 - MO Center= 3.0D-01, -1.4D+00, 2.5D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.925776 1 Li s 131 -18.315762 7 Li s - 73 -17.683215 5 Li s 102 -7.926997 6 Li s - 134 4.746246 7 Li pz 74 4.584751 5 Li px - 10 -4.551398 1 Li s 16 3.677894 1 Li py - 76 -3.273620 5 Li pz 132 -3.273749 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.206162D-02 - MO Center= -1.1D+00, -1.8D+00, -9.5D-01, r^2= 8.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.600638 6 Li s 131 -20.655587 7 Li s - 73 -18.004719 5 Li s 14 13.337006 1 Li s - 134 5.087711 7 Li pz 74 4.572377 5 Li px - 103 -4.503809 6 Li px 105 -4.391998 6 Li pz - 15 -4.067032 1 Li px 132 -3.694082 7 Li px - - Vector 39 Occ=0.000000D+00 E=-1.903353D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -72.669635 7 Li s 73 70.237268 5 Li s - 17 37.840792 1 Li pz 15 -37.169240 1 Li px - 134 13.902775 7 Li pz 74 -13.485141 5 Li px - 76 5.725734 5 Li pz 132 -5.664516 7 Li px - 133 3.809206 7 Li py 75 -3.745630 5 Li py - - Vector 40 Occ=0.000000D+00 E=-1.152435D-02 - MO Center= -1.0D+00, -1.5D+00, -8.3D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.818796 7 Li s 73 13.722861 5 Li s - 17 8.108485 1 Li pz 15 -7.946094 1 Li px - 127 -6.117153 7 Li s 69 5.829886 5 Li s - 13 4.652719 1 Li pz 11 -4.581182 1 Li px - 130 2.990836 7 Li pz 70 -2.873998 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.438550D-03 - MO Center= -9.0D-01, -1.4D+00, -9.1D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.324531 1 Li s 131 -15.103922 7 Li s - 73 -14.597226 5 Li s 98 5.812573 6 Li s - 10 -4.407229 1 Li s 76 -3.024315 5 Li pz - 134 3.029440 7 Li pz 132 -3.009379 7 Li px - 17 2.890655 1 Li pz 74 2.887337 5 Li px - - Vector 42 Occ=0.000000D+00 E=-8.784873D-04 - MO Center= -2.1D-01, -1.7D+00, -2.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.855232 6 Li s 16 1.049975 1 Li py - 73 -0.958476 5 Li s 131 -0.868687 7 Li s - 150 -0.835040 8 H s 100 -0.749169 6 Li py - 12 -0.697514 1 Li py 71 -0.687671 5 Li py - 129 -0.682967 7 Li py 96 0.635408 6 Li py - - Vector 43 Occ=0.000000D+00 E= 8.877716D-03 - MO Center= -9.2D-01, -1.1D+00, -1.2D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.326970 1 Li s 102 -5.046030 6 Li s - 10 3.667207 1 Li s 98 2.737777 6 Li s - 131 -2.496673 7 Li s 33 -2.015355 2 H s - 53 -1.886427 4 H s 72 -1.652889 5 Li pz - 73 -1.630949 5 Li s 128 -1.633232 7 Li px - - Vector 44 Occ=0.000000D+00 E= 1.236063D-02 - MO Center= -1.2D+00, -3.0D+00, -1.0D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.903785 7 Li s 73 12.491046 5 Li s - 17 10.449057 1 Li pz 15 -10.394815 1 Li px - 105 -3.102462 6 Li pz 74 -3.029621 5 Li px - 134 3.017240 7 Li pz 69 2.873513 5 Li s - 127 -2.819397 7 Li s 103 2.796035 6 Li px - - Vector 45 Occ=0.000000D+00 E= 1.270813D-02 - MO Center= -9.1D-01, -6.3D-01, -1.1D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.405783 5 Li s 131 -2.304651 7 Li s - 71 -1.290494 5 Li py 129 1.248671 7 Li py - 105 1.069070 6 Li pz 69 -0.966474 5 Li s - 75 0.953332 5 Li py 127 0.944465 7 Li s - 103 -0.897071 6 Li px 133 -0.894168 7 Li py - - Vector 46 Occ=0.000000D+00 E= 1.550764D-02 - MO Center= 4.3D-01, 2.4D-01, 3.9D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.905761 1 Li s 102 -19.196989 6 Li s - 131 -9.189787 7 Li s 73 -8.836320 5 Li s - 15 3.868614 1 Li px 103 3.856540 6 Li px - 17 3.836520 1 Li pz 98 -3.832681 6 Li s - 105 3.794135 6 Li pz 127 3.474986 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.902721D-02 - MO Center= 4.9D-01, 7.9D-01, 3.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.984116 6 Li s 73 -21.959998 5 Li s - 131 -19.530226 7 Li s 14 16.994889 1 Li s - 76 -4.780214 5 Li pz 132 -4.404915 7 Li px - 105 -3.892514 6 Li pz 103 -3.797615 6 Li px - 10 -3.504703 1 Li s 74 3.084960 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.216403D-02 - MO Center= -7.3D-01, -1.4D+00, -6.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.176112 6 Li s 14 -32.576021 1 Li s - 98 -8.816447 6 Li s 103 -6.565535 6 Li px - 105 -6.309772 6 Li pz 10 5.761196 1 Li s - 15 -5.334187 1 Li px 17 -5.115006 1 Li pz - 131 -4.838171 7 Li s 73 -4.181654 5 Li s - - Vector 49 Occ=0.000000D+00 E= 2.747409D-02 - MO Center= 1.8D-01, -1.4D+00, 1.3D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.740071 6 Li s 73 -11.386114 5 Li s - 17 -3.363016 1 Li pz 131 -2.906436 7 Li s - 14 -2.818990 1 Li s 103 -2.602112 6 Li px - 105 -2.525423 6 Li pz 76 -2.159489 5 Li pz - 104 -1.866499 6 Li py 74 1.537099 5 Li px - - Vector 50 Occ=0.000000D+00 E= 2.816544D-02 - MO Center= -1.0D+00, -2.1D+00, -8.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -49.387041 7 Li s 73 46.003956 5 Li s - 17 21.452953 1 Li pz 15 -21.157460 1 Li px - 127 9.411232 7 Li s 69 -9.207363 5 Li s - 134 8.077200 7 Li pz 74 -7.590034 5 Li px - 132 -6.016435 7 Li px 13 -5.758958 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.004098D-02 - MO Center= -3.3D-01, -1.3D+00, -2.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.882004 7 Li s 73 6.418354 5 Li s - 15 -5.745606 1 Li px 17 5.591096 1 Li pz - 105 -2.826805 6 Li pz 134 2.634793 7 Li pz - 74 -2.613483 5 Li px 103 2.502363 6 Li px - 13 -2.381795 1 Li pz 11 2.353939 1 Li px - - Vector 52 Occ=0.000000D+00 E= 3.946151D-02 - MO Center= -6.9D-01, -2.5D+00, -5.7D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.352249 1 Li s 131 -7.882122 7 Li s - 73 -5.501309 5 Li s 33 2.406576 2 H s - 98 -2.349902 6 Li s 12 2.236817 1 Li py - 10 -1.994496 1 Li s 53 1.854965 4 H s - 134 1.674718 7 Li pz 16 -1.301437 1 Li py - - Vector 53 Occ=0.000000D+00 E= 4.544134D-02 - MO Center= -1.6D+00, -1.2D+00, -1.7D+00, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.940313 1 Li s 73 -13.980622 5 Li s - 131 -12.721651 7 Li s 10 -5.103759 1 Li s - 98 -3.885763 6 Li s 74 3.469658 5 Li px - 134 3.290518 7 Li pz 127 2.923144 7 Li s - 53 2.819065 4 H s 69 2.519481 5 Li s - - Vector 54 Occ=0.000000D+00 E= 4.560555D-02 - MO Center= -3.8D-01, -1.9D+00, -8.9D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.365326 7 Li s 73 17.135166 5 Li s - 33 9.376834 2 H s 17 8.856718 1 Li pz - 15 -8.731218 1 Li px 53 -7.007015 4 H s - 134 3.145206 7 Li pz 74 -2.853493 5 Li px - 127 -2.293983 7 Li s 69 1.671706 5 Li s - - Vector 55 Occ=0.000000D+00 E= 5.604451D-02 - MO Center= 2.1D-01, -1.4D+00, -2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -9.899241 6 Li s 53 9.848838 4 H s - 14 -8.607696 1 Li s 10 8.127636 1 Li s - 33 7.535594 2 H s 131 5.136029 7 Li s - 69 -5.039200 5 Li s 127 -3.771932 7 Li s - 73 3.367049 5 Li s 101 2.689504 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.265299D-02 - MO Center= -3.2D-01, -9.6D-01, -2.8D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.675070 2 H s 53 -7.640339 4 H s - 73 5.071412 5 Li s 127 -4.900119 7 Li s - 69 4.608711 5 Li s 131 -4.593378 7 Li s - 15 -3.566547 1 Li px 17 3.495884 1 Li pz - 128 -1.986105 7 Li px 72 1.956646 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.117058D-02 - MO Center= 9.8D-02, 1.8D+00, 1.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.075105 2 H s 53 2.904533 4 H s - 150 -2.820222 8 H s 43 2.784635 3 H s - 42 -1.955789 3 H s 149 1.917021 8 H s - 127 -1.620928 7 Li s 69 -1.568399 5 Li s - 10 -1.283436 1 Li s 13 -1.096160 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.307489D-02 - MO Center= -4.5D-01, -1.3D+00, -4.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.876107 2 H s 53 9.871459 4 H s - 102 7.258006 6 Li s 10 -4.133784 1 Li s - 73 -4.098051 5 Li s 98 -3.643233 6 Li s - 127 -3.278528 7 Li s 131 -3.052950 7 Li s - 69 -2.960764 5 Li s 94 -1.893450 6 Li s - - Vector 59 Occ=0.000000D+00 E= 8.556491D-02 - MO Center= -7.3D-01, -1.5D+00, -6.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.403863 7 Li s 73 6.832857 5 Li s - 17 3.427430 1 Li pz 33 3.427975 2 H s - 15 -3.386471 1 Li px 53 -3.299167 4 H s - 13 -3.242069 1 Li pz 11 3.148320 1 Li px - 127 2.954469 7 Li s 69 -2.883645 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.237070D-02 - MO Center= -7.0D-02, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -7.929696 7 Li s 53 -7.882470 4 H s - 69 7.719225 5 Li s 33 7.463749 2 H s - 73 -4.360646 5 Li s 13 4.269380 1 Li pz - 11 -4.219442 1 Li px 131 4.053028 7 Li s - 130 2.024482 7 Li pz 128 -1.950425 7 Li px - - Vector 61 Occ=0.000000D+00 E= 9.618609D-02 - MO Center= 3.3D-02, 7.4D-01, 2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.888453 6 Li s 150 -2.776024 8 H s - 98 2.669168 6 Li s 43 2.451361 3 H s - 10 -2.025576 1 Li s 33 -1.684068 2 H s - 131 -1.656353 7 Li s 149 1.628790 8 H s - 42 -1.484688 3 H s 127 1.262749 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.039511D-01 - MO Center= -6.7D-01, -1.5D+00, -8.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -4.720959 7 Li s 69 4.600054 5 Li s - 53 -4.227057 4 H s 33 3.948857 2 H s - 13 2.772310 1 Li pz 11 -2.645963 1 Li px - 130 1.222074 7 Li pz 70 -1.145748 5 Li px - 72 1.076902 5 Li pz 128 -1.074835 7 Li px - - Vector 63 Occ=0.000000D+00 E= 1.263954D-01 - MO Center= 9.7D-02, -1.2D+00, -1.5D-04, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.773507 1 Li s 53 -3.686144 4 H s - 33 -3.650769 2 H s 94 1.875629 6 Li s - 14 -1.450826 1 Li s 95 -1.418335 6 Li px - 97 -1.392668 6 Li pz 124 1.147361 7 Li px - 68 1.132057 5 Li pz 11 1.066119 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337394D-01 - MO Center= -2.3D-01, -1.4D+00, -7.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.822485 2 H s 53 -3.732207 4 H s - 13 -2.579351 1 Li pz 11 2.298731 1 Li px - 69 -2.000466 5 Li s 127 1.939912 7 Li s - 123 -1.057185 7 Li s 130 -1.008706 7 Li pz - 70 0.966033 5 Li px 95 0.931905 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.378996D-01 - MO Center= -1.0D+00, -1.6D+00, -4.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.546580 4 H s 33 2.919333 2 H s - 10 -2.020061 1 Li s 11 -1.065845 1 Li px - 127 -1.057733 7 Li s 14 0.944932 1 Li s - 145 -0.875784 7 Li dyz 94 -0.784701 6 Li s - 98 -0.781767 6 Li s 84 -0.766889 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.448556D-01 - MO Center= -8.3D-01, -1.4D+00, -7.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.875974 6 Li s 33 -2.424383 2 H s - 53 -2.358915 4 H s 98 1.605306 6 Li s - 73 -1.494210 5 Li s 131 -1.490438 7 Li s - 14 -0.846816 1 Li s 145 -0.683391 7 Li dyz - 84 -0.673158 5 Li dxy 94 0.653022 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.671967D-01 - MO Center= -4.2D-01, -1.3D+00, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.747741 6 Li s 14 -1.746199 1 Li s - 98 -0.951950 6 Li s 87 -0.945300 5 Li dyz - 73 -0.922548 5 Li s 142 -0.896233 7 Li dxy - 131 -0.878516 7 Li s 145 0.810076 7 Li dyz - 84 0.782690 5 Li dxy 33 0.718826 2 H s - - Vector 68 Occ=0.000000D+00 E= 1.830836D-01 - MO Center= 2.0D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 113 1.045931 6 Li dxy 116 -1.043435 6 Li dyz - 142 0.739252 7 Li dxy 87 -0.676890 5 Li dyz - 33 0.662466 2 H s 53 -0.560377 4 H s - 32 0.497911 2 H s 52 -0.419436 4 H s - 141 -0.312897 7 Li dxx 112 -0.309545 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 1.989099D-01 - MO Center= -2.3D-01, -1.3D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 3.936901 6 Li s 53 -1.953717 4 H s - 33 -1.896080 2 H s 69 -1.659963 5 Li s - 127 -1.550684 7 Li s 99 -1.298655 6 Li px - 101 -1.296680 6 Li pz 85 1.163810 5 Li dxz - 143 1.133624 7 Li dxz 14 1.033621 1 Li s - - Vector 70 Occ=0.000000D+00 E= 2.144497D-01 - MO Center= -2.5D-01, -1.5D+00, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.718862 2 H s 53 11.752020 4 H s - 98 -8.807754 6 Li s 14 -5.238777 1 Li s - 94 -3.721670 6 Li s 127 -3.334298 7 Li s - 69 -3.232373 5 Li s 6 -2.732103 1 Li s - 102 2.572137 6 Li s 123 -2.460031 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.248360D-01 - MO Center= 4.1D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.186816 6 Li s 14 -4.362391 1 Li s - 33 -3.640283 2 H s 53 -3.530479 4 H s - 131 2.320815 7 Li s 73 2.127924 5 Li s - 32 -1.588782 2 H s 52 -1.558059 4 H s - 94 1.341218 6 Li s 101 -1.344628 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.345088D-01 - MO Center= -3.2D-01, -1.4D+00, -2.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.695442 7 Li s 73 5.445431 5 Li s - 17 4.158789 1 Li pz 15 -4.076681 1 Li px - 69 2.531013 5 Li s 127 -2.531943 7 Li s - 53 -1.609619 4 H s 33 1.305228 2 H s - 134 1.311648 7 Li pz 74 -1.274120 5 Li px - - Vector 73 Occ=0.000000D+00 E= 2.430278D-01 - MO Center= -8.4D-01, -1.7D+00, -8.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.813720 4 H s 33 6.671822 2 H s - 131 4.367083 7 Li s 73 -4.128891 5 Li s - 127 -2.945247 7 Li s 69 2.917785 5 Li s - 52 -2.250918 4 H s 32 2.127123 2 H s - 97 -1.760575 6 Li pz 95 1.676358 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.538320D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.874730 6 Li s 14 -1.728161 1 Li s - 116 -1.124475 6 Li dyz 113 -1.115911 6 Li dxy - 25 -1.082187 1 Li dxy 28 -1.033917 1 Li dyz - 27 -0.856494 1 Li dyy 26 0.777012 1 Li dxz - 115 -0.729230 6 Li dyy 96 0.655036 6 Li py - - Vector 75 Occ=0.000000D+00 E= 2.697491D-01 - MO Center= -9.5D-01, -1.8D+00, -8.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.960689 2 H s 53 -4.320116 4 H s - 32 3.687166 2 H s 52 -2.878699 4 H s - 95 2.015818 6 Li px 124 -1.878783 7 Li px - 123 -1.616939 7 Li s 97 -1.557007 6 Li pz - 127 -1.516031 7 Li s 68 1.393661 5 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.774288D-01 - MO Center= -2.1D-01, -1.2D+00, -9.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.333147 2 H s 53 5.095761 4 H s - 94 -5.107557 6 Li s 32 4.932096 2 H s - 52 4.850703 4 H s 14 -4.771258 1 Li s - 102 3.468151 6 Li s 124 -3.267345 7 Li px - 95 3.222439 6 Li px 68 -3.137728 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.873060D-01 - MO Center= -7.6D-01, -1.7D+00, -8.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.844812 4 H s 33 7.467251 2 H s - 52 -5.013858 4 H s 32 4.660460 2 H s - 69 2.999001 5 Li s 97 -2.939622 6 Li pz - 127 -2.892718 7 Li s 68 2.855764 5 Li pz - 95 2.783095 6 Li px 124 -2.651219 7 Li px - - Vector 78 Occ=0.000000D+00 E= 3.005583D-01 - MO Center= -3.1D-01, -1.3D+00, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.638330 1 Li s 102 -10.924963 6 Li s - 10 -5.473391 1 Li s 6 -4.621050 1 Li s - 9 -3.779619 1 Li pz 7 -3.673019 1 Li px - 97 -3.206196 6 Li pz 94 3.189708 6 Li s - 95 -2.928575 6 Li px 33 2.857923 2 H s - - Vector 79 Occ=0.000000D+00 E= 3.117872D-01 - MO Center= -6.0D-01, -1.4D+00, -6.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.293359 7 Li s 53 -6.232497 4 H s - 73 -6.186681 5 Li s 33 5.832475 2 H s - 69 5.501377 5 Li s 127 -5.443297 7 Li s - 65 3.411689 5 Li s 123 -3.300788 7 Li s - 52 -3.149067 4 H s 32 3.074815 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316614D-01 - MO Center= -3.8D-01, -6.4D-01, -4.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.679752 1 Li s 131 -6.266259 7 Li s - 73 -6.092334 5 Li s 10 -2.813917 1 Li s - 65 2.522805 5 Li s 123 2.503551 7 Li s - 69 1.923281 5 Li s 26 1.871523 1 Li dxz - 127 1.763051 7 Li s 68 1.399920 5 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.592561D-01 - MO Center= -3.2D-01, -4.5D-01, -3.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.521367 6 Li s 14 -5.067865 1 Li s - 53 4.519418 4 H s 33 4.492567 2 H s - 98 -3.048107 6 Li s 69 -1.666344 5 Li s - 127 -1.633940 7 Li s 6 1.602646 1 Li s - 131 -1.556904 7 Li s 103 -1.528306 6 Li px - - Vector 82 Occ=0.000000D+00 E= 3.628399D-01 - MO Center= -2.3D-01, -9.8D-01, -2.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 12.528594 7 Li s 53 7.111051 4 H s - 73 -6.554621 5 Li s 15 4.178765 1 Li px - 17 -4.120428 1 Li pz 33 -3.842253 2 H s - 102 -3.352764 6 Li s 14 -2.878276 1 Li s - 52 2.449173 4 H s 32 -2.284296 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.638426D-01 - MO Center= -4.3D-01, -8.4D-01, -4.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.714005 7 Li s 33 6.207397 2 H s - 102 5.705644 6 Li s 73 4.862657 5 Li s - 14 -3.620143 1 Li s 15 -2.977268 1 Li px - 17 2.110460 1 Li pz 98 -1.843735 6 Li s - 95 1.726045 6 Li px 52 -1.493049 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.644920D-01 - MO Center= 6.9D-01, 1.7D+00, 2.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -12.062649 6 Li s 73 11.246555 5 Li s - 53 -3.688900 4 H s 17 3.027855 1 Li pz - 33 2.727503 2 H s 105 2.184474 6 Li pz - 76 2.001706 5 Li pz 97 -1.841733 6 Li pz - 10 1.810342 1 Li s 94 1.790276 6 Li s - - Vector 85 Occ=0.000000D+00 E= 3.716429D-01 - MO Center= -6.5D-01, -1.4D+00, -6.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.671773 1 Li s 94 -2.463123 6 Li s - 102 -2.139056 6 Li s 10 2.104968 1 Li s - 98 -1.974435 6 Li s 33 1.279914 2 H s - 131 -1.253378 7 Li s 73 -1.162463 5 Li s - 66 -1.002728 5 Li px 53 0.995274 4 H s - - Vector 86 Occ=0.000000D+00 E= 3.727493D-01 - MO Center= -9.7D-01, -1.5D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.314081 5 Li s 125 -1.205416 7 Li py - 67 1.119891 5 Li py 121 0.870699 7 Li py - 131 -0.819083 7 Li s 63 -0.799388 5 Li py - 129 0.764919 7 Li py 71 -0.701742 5 Li py - 25 -0.511033 1 Li dxy 28 0.512053 1 Li dyz - - Vector 87 Occ=0.000000D+00 E= 3.861815D-01 - MO Center= 3.4D-02, -1.5D+00, -1.2D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.607424 6 Li s 33 3.402610 2 H s - 131 1.998552 7 Li s 53 1.823843 4 H s - 94 1.821926 6 Li s 73 1.764244 5 Li s - 112 -1.586764 6 Li dxx 115 -1.514611 6 Li dyy - 117 -1.251160 6 Li dzz 13 -1.192169 1 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.887768D-01 - MO Center= -6.3D-01, -1.2D+00, 5.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.207574 4 H s 33 -2.134580 2 H s - 102 -1.248308 6 Li s 11 -1.128688 1 Li px - 117 -0.904929 6 Li dzz 126 -0.756122 7 Li pz - 131 0.739415 7 Li s 141 0.701200 7 Li dxx - 31 -0.691842 2 H s 99 -0.670253 6 Li px - - Vector 89 Occ=0.000000D+00 E= 3.934589D-01 - MO Center= 6.4D-01, -8.3D-01, 6.6D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.947855 6 Li s 96 -1.338822 6 Li py - 53 1.158978 4 H s 92 1.119233 6 Li py - 100 1.075223 6 Li py 73 -0.896436 5 Li s - 131 -0.788344 7 Li s 33 0.729093 2 H s - 97 0.668919 6 Li pz 95 0.604706 6 Li px - - Vector 90 Occ=0.000000D+00 E= 4.117459D-01 - MO Center= -1.1D+00, -1.7D+00, -1.0D+00, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.691477 1 Li py 12 -1.201497 1 Li py - 4 -1.142593 1 Li py 33 1.121972 2 H s - 53 1.088072 4 H s 98 -0.843822 6 Li s - 16 0.778610 1 Li py 94 -0.517249 6 Li s - 32 0.453215 2 H s 52 0.415751 4 H s - - Vector 91 Occ=0.000000D+00 E= 4.146845D-01 - MO Center= -8.3D-02, -1.4D+00, -1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.256601 4 H s 33 4.760828 2 H s - 98 -2.858573 6 Li s 97 2.768178 6 Li pz - 95 2.586983 6 Li px 9 2.077243 1 Li pz - 117 -2.079849 6 Li dzz 7 2.043741 1 Li px - 26 2.041242 1 Li dxz 112 -2.005780 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.234676D-01 - MO Center= -3.1D-01, -1.3D+00, -1.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.175617 2 H s 53 -4.561373 4 H s - 32 2.971589 2 H s 95 2.974379 6 Li px - 97 -2.976989 6 Li pz 52 -2.647022 4 H s - 73 -2.428962 5 Li s 131 2.300739 7 Li s - 127 -2.033711 7 Li s 69 1.978095 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.457080D-01 - MO Center= -6.9D-01, -1.2D+00, -6.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.509946 4 H s 33 5.496403 2 H s - 26 -5.069906 1 Li dxz 98 -4.225093 6 Li s - 68 -3.248071 5 Li pz 124 -3.137209 7 Li px - 52 2.790845 4 H s 88 -2.731784 5 Li dzz - 141 -2.673277 7 Li dxx 146 -2.516696 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.589337D-01 - MO Center= 8.2D-01, 4.1D+00, 8.3D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.546315 7 Li s 73 1.454310 5 Li s - 9 -0.784217 1 Li pz 32 0.767230 2 H s - 7 0.691543 1 Li px 52 -0.593528 4 H s - 13 0.441474 1 Li pz 11 -0.431151 1 Li px - 33 0.422355 2 H s 47 -0.401765 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.707768D-01 - MO Center= -8.7D-01, -1.5D+00, -9.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.356409 7 Li s 73 6.186564 5 Li s - 32 -5.182751 2 H s 52 4.830664 4 H s - 33 -4.705742 2 H s 127 4.563292 7 Li s - 69 -4.288988 5 Li s 53 4.112859 4 H s - 7 -4.081105 1 Li px 9 4.007291 1 Li pz - - Vector 96 Occ=0.000000D+00 E= 4.868146D-01 - MO Center= -5.3D-01, -9.5D-01, -4.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.629373 1 Li dzz 24 3.504918 1 Li dxx - 9 2.890225 1 Li pz 97 2.667899 6 Li pz - 7 2.369449 1 Li px 95 2.379927 6 Li px - 102 2.158553 6 Li s 6 -2.047456 1 Li s - 117 -2.054256 6 Li dzz 112 -1.956749 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.052824D-01 - MO Center= 6.6D-01, 3.2D+00, 7.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 7.102441 6 Li s 53 -5.588009 4 H s - 33 -5.236676 2 H s 94 1.988202 6 Li s - 99 -1.805873 6 Li px 101 -1.758124 6 Li pz - 10 -1.693494 1 Li s 124 1.596322 7 Li px - 68 1.570492 5 Li pz 52 -1.460601 4 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.752 0.890 0.710 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.931 0.776 0.893 0.985 0.951 0.941 0.892 0.758 0.773 0.709 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 24 21 22 25 28 26 24 29 30 - overlap 0.565 0.702 0.583 0.717 0.649 0.890 0.769 0.574 0.728 0.486 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 36 34 38 39 35 37 40 - overlap 0.769 0.611 0.876 0.697 0.635 0.855 0.744 0.865 0.863 0.965 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 47 45 48 49 51 - overlap 0.910 0.919 0.883 0.744 0.816 0.735 0.686 0.833 0.778 0.737 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 52 53 54 56 55 57 59 58 60 - overlap 0.927 0.887 0.875 0.963 0.934 0.963 0.971 0.886 0.967 0.894 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.962 0.954 0.949 0.969 0.940 0.965 0.993 0.995 0.955 0.949 + overlap 0.898 0.902 0.954 0.958 0.934 0.961 0.993 0.995 0.935 0.930 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.980 0.850 0.849 0.976 0.957 0.949 0.933 0.953 0.936 0.901 + overlap 0.985 0.864 0.854 0.993 0.865 0.938 0.831 0.979 0.944 0.903 alpha 81 82 83 84 85 86 87 88 89 90 - beta 84 81 85 82 83 87 88 89 86 91 - overlap 0.597 0.619 0.879 0.739 0.605 0.863 0.964 0.720 0.953 0.755 + beta 82 81 85 83 84 87 88 89 86 91 + overlap 0.814 0.794 0.907 0.950 0.719 0.851 0.977 0.800 0.966 0.825 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 90 93 94 95 96 97 99 98 100 - overlap 0.988 0.715 0.654 0.997 0.997 0.992 0.995 0.911 0.974 0.891 + beta 92 93 90 94 95 96 97 99 98 100 + overlap 0.992 0.838 0.807 0.989 0.989 0.885 0.887 0.895 0.968 0.880 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.996 0.999 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.987 0.989 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.996 0.961 0.881 0.868 0.882 0.694 0.681 0.709 0.706 0.848 + overlap 0.996 0.967 0.884 0.865 0.880 0.675 0.841 0.937 0.867 0.886 alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 123 124 122 126 127 128 129 130 - overlap 0.681 0.657 0.792 0.937 0.945 0.712 0.981 0.982 0.981 1.000 + beta 117 125 122 124 123 126 127 128 129 130 + overlap 0.763 0.745 0.837 0.959 0.975 0.763 0.994 0.994 0.969 0.988 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.931 0.853 0.916 0.984 1.000 1.000 1.000 1.000 + overlap 0.991 0.986 0.937 0.930 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -215069,18 +333503,18 @@ task dft frequencies numerical -------------------------- Expectation value of S2: -------------------------- - = 0.7549 (Exact = 0.7500) + = 0.7550 (Exact = 0.7500) center of mass -------------- - x = -0.59853817 y = -1.93278392 z = -0.60341762 + x = -0.56559226 y = -1.95273187 z = -0.56394286 moments of inertia (a.u.) ------------------ - 609.464994786616 -79.105890835490 215.291356267143 - -79.105890835490 729.165431066889 -77.866751947666 - 215.291356267143 -77.866751947666 602.360812137500 + 614.553602335647 -56.517892023618 209.309555360153 + -56.517892023618 732.436225129139 -55.227468913240 + 209.309555360153 -55.227468913240 601.548536805089 Multipole analysis of the density --------------------------------- @@ -215089,20 +333523,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.296022 4.909711 1.749943 -6.363632 - 1 0 1 0 -2.052842 10.634097 7.070861 -19.757800 - 1 0 0 1 0.208781 4.843827 1.775427 -6.410473 + 1 1 0 0 0.330233 4.744869 1.597007 -6.011642 + 1 0 1 0 -2.454512 10.214821 7.301588 -19.970921 + 1 0 0 1 0.382187 4.762851 1.608066 -5.988730 - 2 2 0 0 3.757832 -95.437604 -68.580153 167.775589 - 2 1 1 0 0.313249 -38.458385 -27.152478 65.924112 - 2 1 0 1 -18.055810 35.892168 34.651469 -88.599447 - 2 0 2 0 -11.408822 -135.519440 -116.720128 240.830746 - 2 0 1 1 0.532498 -38.083295 -27.100744 65.716538 - 2 0 0 2 4.635649 -96.567127 -70.051664 171.254440 + 2 2 0 0 3.909820 -94.374735 -67.915806 166.200360 + 2 1 1 0 -0.390505 -31.903082 -22.673546 54.186123 + 2 1 0 1 -17.768056 35.100130 34.278382 -87.146568 + 2 0 2 0 -10.119395 -136.425704 -121.919609 248.225919 + 2 0 1 1 -0.649440 -31.900246 -22.692502 53.943308 + 2 0 0 2 4.929206 -96.989223 -69.924258 171.842687 Line search: - step= 1.00 grad=-4.6D-05 hess= 1.2D-05 energy= -29.708938 mode=downhill - new step= 1.85 predicted energy= -29.708947 + step= 0.90 grad=-9.1D-05 hess= 5.6D-05 energy= -29.708913 mode=accept + new step= 0.90 predicted energy= -29.708913 -------- Step 49 @@ -215116,14 +333550,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12690519 -1.84428142 -1.10190985 - 2 h 1.0000 -1.13136561 -1.28749978 1.08870928 - 3 h 1.0000 0.60616849 4.34958618 0.62102312 - 4 h 1.0000 1.06770414 -1.26444544 -1.16960447 - 5 li 3.0000 1.61599928 -1.47883927 -3.13425052 - 6 li 3.0000 0.90454287 -0.81936866 0.88602535 - 7 li 3.0000 -3.09311533 -1.48885545 1.63898665 - 8 h 1.0000 1.18171784 4.54389594 1.19997991 + 1 li 3.0000 -1.13617271 -1.57274238 -1.13277403 + 2 h 1.0000 -1.09999238 -1.39663652 1.10912422 + 3 h 1.0000 0.50503902 4.51356799 0.52384600 + 4 h 1.0000 1.12712861 -1.38090680 -1.11689266 + 5 li 3.0000 1.60326807 -1.39521970 -3.11412001 + 6 li 3.0000 0.98952597 -1.26022381 0.98903121 + 7 li 3.0000 -3.05960678 -1.41098869 1.65883325 + 8 h 1.0000 1.09555669 4.61334200 1.11191149 Atomic Mass ----------- @@ -215132,13 +333566,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5641878939 + Effective nuclear repulsion energy (a.u.) 15.5422420274 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.3763327536 -19.9413287406 -6.4124776247 + -6.0116424133 -19.9709210275 -5.9887300170 NWChem DFT Module @@ -215155,7 +333589,11 @@ task dft frequencies numerical h 6-311++G(2d,2p) 6 10 4s2p - Caching 1-el integrals + + The DFT is already converged + + Total DFT energy = -29.708912794647 + General Information ------------------- @@ -215172,9 +333610,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -215188,7 +333626,7 @@ task dft frequencies numerical Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- li 1.45 49 29.0 434 - h 0.35 45 25.0 434 + h 0.35 45 24.0 434 Grid pruning is: on Number of quadrature shells: 376 Spatial weights used: Erf1 @@ -215198,7 +333636,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -215210,2074 +333648,12 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3122.7 - Time prior to 1st pass: 3122.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089336342 -4.53D+01 1.13D-04 1.59D-05 3126.3 - 9.21D-05 1.56D-05 - d= 0,ls=0.0,diis 2 -29.7089505414 -1.69D-05 1.42D-04 2.00D-06 3129.7 - 2.13D-05 1.28D-06 - d= 0,ls=0.0,diis 3 -29.7089314219 1.91D-05 1.72D-04 7.51D-06 3133.1 - 1.34D-05 2.60D-06 - d= 0,ls=0.0,diis 4 -29.7089431647 -1.17D-05 7.53D-05 3.71D-06 3136.6 - 7.04D-06 1.30D-06 - d= 0,ls=0.0,diis 5 -29.7089541104 -1.09D-05 9.15D-06 3.53D-08 3140.1 - 2.28D-06 1.64D-08 - d= 0,ls=0.0,diis 6 -29.7089541809 -7.05D-08 4.86D-06 8.60D-09 3143.6 - 1.13D-06 4.51D-09 - - - Total DFT energy = -29.708954180921 - One electron energy = -69.934468168261 - Coulomb energy = 30.490759878770 - Exchange-Corr. energy = -5.829433785351 - Nuclear repulsion energy = 15.564187893920 - - Numeric. integr. density = 14.999998226086 - - Total iterative time = 20.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782578D+00 - MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587476 5 Li s 61 0.434840 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781111D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587464 7 Li s 119 0.435022 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771449D+00 - MO Center= 9.1D-01, -8.2D-01, 8.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587469 6 Li s 90 0.434334 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.752654D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588277 1 Li s 2 0.429741 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.421655D-01 - MO Center= 8.9D-01, 4.4D+00, 9.1D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246388 3 H s 148 0.247027 8 H s - 102 0.216416 6 Li s 42 0.199244 3 H s - 40 0.182359 3 H s 147 0.181755 8 H s - 149 0.179596 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.915861D-01 - MO Center= -1.0D-01, -1.3D+00, -9.6D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312633 2 H s 52 0.307919 4 H s - 94 0.234264 6 Li s 6 0.190009 1 Li s - 31 0.166763 2 H s 51 0.165667 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.649139D-01 - MO Center= -9.9D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.328070 2 H s 52 -0.327540 4 H s - 31 0.185663 2 H s 51 -0.186345 4 H s - - Vector 8 Occ=1.000000D+00 E=-1.611130D-01 - MO Center= -1.6D+00, -1.9D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.295028 6 Li s 10 -0.263968 1 Li s - 65 -0.229188 5 Li s 123 -0.229494 7 Li s - 6 -0.227381 1 Li s 69 -0.220103 5 Li s - 127 -0.217243 7 Li s 98 0.171751 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.472023D-01 - MO Center= -1.2D+00, -1.7D+00, -1.5D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.329762 5 Li s 73 0.316888 5 Li s - 123 -0.306499 7 Li s 131 -0.305490 7 Li s - 69 0.244881 5 Li s 127 -0.213963 7 Li s - 68 -0.179269 5 Li pz 124 0.170902 7 Li px - 53 -0.161980 4 H s 33 0.153835 2 H s - - Vector 10 Occ=0.000000D+00 E=-1.322878D-01 - MO Center= 9.7D-02, -1.1D+00, 2.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.179133 1 Li s 102 -0.528386 6 Li s - 98 -0.478623 6 Li s 131 -0.423122 7 Li s - 73 -0.408828 5 Li s 127 -0.391176 7 Li s - 10 0.372334 1 Li s 69 -0.370093 5 Li s - 6 0.270250 1 Li s 94 -0.234865 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208047D-01 - MO Center= -1.8D-01, -1.9D+00, -2.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.613918 6 Li s 102 0.493901 6 Li s - 53 -0.277861 4 H s 73 -0.267926 5 Li s - 33 -0.258228 2 H s 131 -0.255155 7 Li s - 100 -0.241733 6 Li py 8 -0.170881 1 Li py - 43 -0.161403 3 H s 71 -0.151009 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.168130D-01 - MO Center= 3.4D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.327877 6 Li s 131 -0.536524 7 Li s - 73 -0.436688 5 Li s 98 0.314086 6 Li s - 94 0.306383 6 Li s 10 0.282667 1 Li s - 99 0.244569 6 Li px 53 -0.225946 4 H s - 101 0.222413 6 Li pz 33 -0.198738 2 H s - - Vector 13 Occ=0.000000D+00 E=-1.138937D-01 - MO Center= 1.5D-01, -1.0D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.623982 7 Li s 73 1.594686 5 Li s - 17 0.692328 1 Li pz 15 -0.678691 1 Li px - 33 0.408946 2 H s 53 -0.380339 4 H s - 70 0.332355 5 Li px 101 -0.328362 6 Li pz - 130 -0.327815 7 Li pz 99 0.310529 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.835174D-02 - MO Center= -7.7D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.440176 7 Li s 73 0.410394 5 Li s - 71 0.400655 5 Li py 129 -0.396508 7 Li py - 17 0.219218 1 Li pz 15 -0.215131 1 Li px - 67 0.204201 5 Li py 125 -0.202120 7 Li py - 75 0.186510 5 Li py 133 -0.182528 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.528405D-02 - MO Center= 4.2D-01, -6.0D-01, 3.3D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.286235 1 Li s 53 -0.987774 4 H s - 33 -0.942233 2 H s 102 -0.869416 6 Li s - 100 -0.733299 6 Li py 43 0.698798 3 H s - 10 -0.677577 1 Li s 150 -0.600010 8 H s - 98 0.559029 6 Li s 99 -0.445940 6 Li px - - Vector 16 Occ=0.000000D+00 E=-8.422979D-02 - MO Center= 5.8D-01, -7.3D-01, 5.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.075246 1 Li s 131 -1.224671 7 Li s - 73 -1.175362 5 Li s 98 1.014222 6 Li s - 102 -0.975871 6 Li s 100 -0.730743 6 Li py - 16 0.549745 1 Li py 104 -0.547968 6 Li py - 12 0.441564 1 Li py 76 -0.363547 5 Li pz - - Vector 17 Occ=0.000000D+00 E=-7.868944D-02 - MO Center= 6.6D-01, -7.9D-01, 7.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.125148 5 Li s 131 -2.082273 7 Li s - 33 -1.761303 2 H s 53 1.719616 4 H s - 15 -0.987008 1 Li px 17 0.895928 1 Li pz - 101 0.729137 6 Li pz 99 -0.712127 6 Li px - 103 -0.695423 6 Li px 105 0.678587 6 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.731258D-02 - MO Center= -7.0D-01, -8.6D-01, -8.8D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.624209 1 Li s 102 -3.107175 6 Li s - 131 -1.491668 7 Li s 17 1.219583 1 Li pz - 15 1.036888 1 Li px 73 -1.008113 5 Li s - 10 -0.897111 1 Li s 69 -0.630208 5 Li s - 104 0.592288 6 Li py 43 0.581567 3 H s - - Vector 19 Occ=0.000000D+00 E=-7.212024D-02 - MO Center= 5.1D-01, 4.9D-01, 5.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.041273 6 Li s 73 -1.524341 5 Li s - 131 -1.437837 7 Li s 98 -1.392473 6 Li s - 14 -0.626064 1 Li s 150 0.620745 8 H s - 53 0.578205 4 H s 33 0.567599 2 H s - 76 -0.480423 5 Li pz 132 -0.471784 7 Li px - - Vector 20 Occ=0.000000D+00 E=-7.034133D-02 - MO Center= -6.5D-01, -1.6D+00, -1.2D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.893438 5 Li s 102 -1.882881 6 Li s - 131 1.403348 7 Li s 10 1.161532 1 Li s - 150 0.935673 8 H s 43 -0.921944 3 H s - 69 -0.902545 5 Li s 127 -0.815503 7 Li s - 98 -0.797614 6 Li s 105 0.695969 6 Li pz - - Vector 21 Occ=0.000000D+00 E=-6.911274D-02 - MO Center= -2.5D-01, -1.7D+00, -3.1D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.266314 1 Li s 131 -2.589524 7 Li s - 73 -2.431315 5 Li s 17 1.003710 1 Li pz - 15 0.954914 1 Li px 98 -0.682093 6 Li s - 75 -0.529331 5 Li py 133 -0.527755 7 Li py - 104 0.515136 6 Li py 10 -0.509250 1 Li s - - Vector 22 Occ=0.000000D+00 E=-6.683688D-02 - MO Center= -2.5D+00, -1.7D+00, -2.1D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.489935 7 Li s 73 6.224582 5 Li s - 17 1.909186 1 Li pz 15 -1.823957 1 Li px - 127 1.015738 7 Li s 134 0.978994 7 Li pz - 69 -0.951774 5 Li s 74 -0.947786 5 Li px - 103 -0.522087 6 Li px 132 -0.508631 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.431873D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.242430 1 Li py 98 -1.527151 6 Li s - 53 0.887151 4 H s 133 -0.882591 7 Li py - 33 0.867047 2 H s 75 -0.866863 5 Li py - 43 0.693870 3 H s 14 -0.594710 1 Li s - 150 -0.587857 8 H s 71 -0.556977 5 Li py - - Vector 24 Occ=0.000000D+00 E=-6.179816D-02 - MO Center= -4.6D-01, -1.3D+00, -6.5D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.294940 7 Li s 73 4.916392 5 Li s - 105 1.554387 6 Li pz 17 1.500415 1 Li pz - 103 -1.493138 6 Li px 15 -1.281527 1 Li px - 132 -1.218307 7 Li px 76 1.105045 5 Li pz - 11 1.040041 1 Li px 13 -0.997591 1 Li pz - - Vector 25 Occ=0.000000D+00 E=-6.062123D-02 - MO Center= -2.5D+00, -1.9D+00, -2.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.062689 1 Li s 10 2.025121 1 Li s - 102 -2.005870 6 Li s 15 1.384644 1 Li px - 17 1.288252 1 Li pz 127 -0.884860 7 Li s - 73 -0.847114 5 Li s 69 -0.816412 5 Li s - 76 -0.804425 5 Li pz 132 -0.661582 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.550990D-02 - MO Center= -5.3D-01, -2.1D+00, -6.6D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.551041 7 Li s 73 1.523951 5 Li s - 75 -1.037564 5 Li py 133 0.978184 7 Li py - 103 -0.612837 6 Li px 76 0.599324 5 Li pz - 127 -0.595820 7 Li s 132 -0.597705 7 Li px - 105 0.586767 6 Li pz 69 0.554995 5 Li s - - Vector 27 Occ=0.000000D+00 E=-5.211741D-02 - MO Center= 2.0D+00, 5.3D-01, 2.0D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.109852 6 Li s 131 -3.008107 7 Li s - 73 -2.760324 5 Li s 150 1.873351 8 H s - 103 -1.794181 6 Li px 105 -1.696227 6 Li pz - 43 -1.636300 3 H s 98 1.513668 6 Li s - 10 -1.123727 1 Li s 100 -1.099443 6 Li py - - Vector 28 Occ=0.000000D+00 E=-5.169459D-02 - MO Center= 8.6D-02, -8.5D-01, 1.5D-01, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.731174 5 Li s 131 -12.669632 7 Li s - 105 3.717770 6 Li pz 103 -3.604796 6 Li px - 76 3.583639 5 Li pz 132 -3.580690 7 Li px - 127 -2.241475 7 Li s 69 2.166695 5 Li s - 74 -1.665653 5 Li px 134 1.658095 7 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.481655D-02 - MO Center= -1.7D+00, -6.7D-02, -1.6D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.882489 1 Li s 102 -33.416596 6 Li s - 131 -6.251729 7 Li s 15 6.187670 1 Li px - 17 6.168042 1 Li pz 73 -6.017381 5 Li s - 103 5.377190 6 Li px 105 5.233176 6 Li pz - 16 4.458217 1 Li py 10 2.476102 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.332882D-02 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 7.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.309203 1 Li s 102 -16.471935 6 Li s - 73 -10.450257 5 Li s 131 -10.460740 7 Li s - 74 3.458984 5 Li px 134 3.441648 7 Li pz - 10 2.928762 1 Li s 105 2.585953 6 Li pz - 103 2.514946 6 Li px 15 1.895577 1 Li px - - Vector 31 Occ=0.000000D+00 E=-4.083033D-02 - MO Center= 3.9D-01, -1.7D+00, 3.6D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.551783 6 Li s 14 -16.640902 1 Li s - 73 -5.580759 5 Li s 98 5.527596 6 Li s - 131 -5.550067 7 Li s 17 -4.376799 1 Li pz - 15 -4.341387 1 Li px 103 -4.164736 6 Li px - 105 -4.032700 6 Li pz 104 -3.451849 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.982027D-02 - MO Center= 1.8D-01, -3.7D-01, -2.4D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.177689 6 Li s 131 -11.994377 7 Li s - 73 -11.859124 5 Li s 14 9.283190 1 Li s - 76 -3.577739 5 Li pz 132 -3.523131 7 Li px - 10 1.922822 1 Li s 105 -1.349392 6 Li pz - 103 -1.258054 6 Li px 75 -1.225289 5 Li py - - Vector 33 Occ=0.000000D+00 E=-3.620692D-02 - MO Center= -6.8D-01, -2.0D+00, -5.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.786543 1 Li s 73 -9.128978 5 Li s - 131 -5.192333 7 Li s 102 3.529766 6 Li s - 16 -3.294275 1 Li py 75 2.367417 5 Li py - 76 -2.316671 5 Li pz 133 2.284141 7 Li py - 15 2.129008 1 Li px 132 -1.899924 7 Li px - - Vector 34 Occ=0.000000D+00 E=-3.518965D-02 - MO Center= -1.7D+00, -2.5D+00, -1.6D+00, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -81.926207 7 Li s 73 78.357998 5 Li s - 17 36.854054 1 Li pz 15 -35.984015 1 Li px - 134 13.013504 7 Li pz 74 -12.408876 5 Li px - 132 -9.500416 7 Li px 76 9.215554 5 Li pz - 105 3.700884 6 Li pz 14 3.610709 1 Li s - - Vector 35 Occ=0.000000D+00 E=-3.451938D-02 - MO Center= 9.8D-01, -8.8D-01, 9.0D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.608987 5 Li s 131 -7.042074 7 Li s - 17 2.786323 1 Li pz 15 -2.660276 1 Li px - 53 2.550093 4 H s 33 -2.415338 2 H s - 76 2.052935 5 Li pz 132 -1.881129 7 Li px - 13 1.867855 1 Li pz 11 -1.846542 1 Li px - - Vector 36 Occ=0.000000D+00 E=-3.209680D-02 - MO Center= -9.4D-01, -1.7D+00, -9.5D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.560299 1 Li s 73 -28.483786 5 Li s - 131 -28.370852 7 Li s 102 18.889918 6 Li s - 134 6.455866 7 Li pz 74 6.384284 5 Li px - 76 -6.031324 5 Li pz 132 -5.922880 7 Li px - 105 -3.014468 6 Li pz 103 -2.982876 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.987468D-02 - MO Center= -3.5D-01, -1.2D+00, -2.4D-01, r^2= 9.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -51.801102 7 Li s 73 50.404348 5 Li s - 17 29.307483 1 Li pz 15 -29.154365 1 Li px - 134 11.824337 7 Li pz 74 -11.583130 5 Li px - 105 -4.562227 6 Li pz 103 4.190763 6 Li px - 133 3.230420 7 Li py 75 -3.184180 5 Li py - - Vector 38 Occ=0.000000D+00 E=-2.815802D-02 - MO Center= 2.0D+00, -4.6D-01, 1.9D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.394072 6 Li s 14 -12.573773 1 Li s - 98 -7.104187 6 Li s 33 5.802190 2 H s - 53 5.765376 4 H s 73 -5.670944 5 Li s - 103 -4.882580 6 Li px 105 -4.565170 6 Li pz - 131 -3.386841 7 Li s 69 -2.582031 5 Li s - - Vector 39 Occ=0.000000D+00 E=-2.679450D-02 - MO Center= -2.6D-02, -1.5D+00, -7.8D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.952249 1 Li s 102 -10.723721 6 Li s - 131 -10.618238 7 Li s 73 -8.836552 5 Li s - 10 -7.003068 1 Li s 17 3.835325 1 Li pz - 15 2.872150 1 Li px 98 2.523833 6 Li s - 134 2.483510 7 Li pz 103 2.350252 6 Li px - - Vector 40 Occ=0.000000D+00 E=-1.637297D-02 - MO Center= -8.5D-01, -1.2D+00, -5.5D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -7.075779 7 Li s 69 6.799639 5 Li s - 13 4.594358 1 Li pz 11 -4.493148 1 Li px - 131 3.364972 7 Li s 73 -2.989586 5 Li s - 130 2.972754 7 Li pz 70 -2.834602 5 Li px - 128 -2.606852 7 Li px 72 2.574828 5 Li pz - - Vector 41 Occ=0.000000D+00 E=-7.849418D-03 - MO Center= 8.5D-02, -7.9D-01, 1.3D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.812908 1 Li s 131 -10.326081 7 Li s - 73 -9.796997 5 Li s 102 8.907854 6 Li s - 98 4.815380 6 Li s 10 -3.512853 1 Li s - 33 -2.528848 2 H s 53 -2.522179 4 H s - 76 -2.454318 5 Li pz 132 -2.462836 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.978813D-03 - MO Center= 2.9D-03, -9.7D-01, -1.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -5.650870 6 Li s 14 5.235788 1 Li s - 98 -1.824397 6 Li s 103 1.147061 6 Li px - 17 1.127281 1 Li pz 100 1.103915 6 Li py - 105 1.088351 6 Li pz 69 1.066296 5 Li s - 127 0.955551 7 Li s 150 0.888655 8 H s - - Vector 43 Occ=0.000000D+00 E= 9.195402D-03 - MO Center= -8.0D-01, -1.0D+00, -9.1D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.971971 6 Li s 14 -8.396031 1 Li s - 98 -7.552686 6 Li s 33 2.986953 2 H s - 53 2.984060 4 H s 131 -2.251096 7 Li s - 103 -2.176223 6 Li px 105 -2.146414 6 Li pz - 72 1.772241 5 Li pz 128 1.748337 7 Li px - - Vector 44 Occ=0.000000D+00 E= 1.450160D-02 - MO Center= -9.0D-01, -1.5D+00, -9.7D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.566971 5 Li s 131 -17.742951 7 Li s - 15 -13.727361 1 Li px 17 12.631357 1 Li pz - 74 -4.423328 5 Li px 14 -4.258107 1 Li s - 134 4.228308 7 Li pz 105 -3.678788 6 Li pz - 11 2.889386 1 Li px 103 2.704631 6 Li px - - Vector 45 Occ=0.000000D+00 E= 1.502179D-02 - MO Center= 1.7D-01, -6.3D-01, 7.5D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.462683 1 Li s 102 -23.998703 6 Li s - 131 -9.428481 7 Li s 17 6.489070 1 Li pz - 73 -4.900293 5 Li s 103 4.857832 6 Li px - 105 3.946848 6 Li pz 15 3.409913 1 Li px - 10 -3.224678 1 Li s 16 2.714851 1 Li py - - Vector 46 Occ=0.000000D+00 E= 1.617437D-02 - MO Center= 5.7D-01, -9.8D-01, -1.1D+00, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.830628 6 Li s 73 -8.063945 5 Li s - 131 -7.741247 7 Li s 14 3.151713 1 Li s - 10 -3.120296 1 Li s 98 2.761502 6 Li s - 103 -2.620592 6 Li px 132 -2.030439 7 Li px - 105 -1.739588 6 Li pz 101 -1.688065 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.641313D-02 - MO Center= -6.9D-01, -1.3D-01, 7.9D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.890117 6 Li s 131 -11.031819 7 Li s - 73 -10.792624 5 Li s 14 4.529398 1 Li s - 10 -4.192914 1 Li s 98 3.606708 6 Li s - 105 -3.440170 6 Li pz 76 -2.741686 5 Li pz - 103 -2.490927 6 Li px 99 -2.295058 6 Li px - - Vector 48 Occ=0.000000D+00 E= 2.585638D-02 - MO Center= -4.6D-01, -9.8D-01, -4.5D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.117250 6 Li s 14 -16.144529 1 Li s - 73 -8.016490 5 Li s 98 -7.745675 6 Li s - 131 -7.532842 7 Li s 10 6.774522 1 Li s - 103 -4.559046 6 Li px 105 -4.543843 6 Li pz - 17 -3.456555 1 Li pz 15 -3.262211 1 Li px - - Vector 49 Occ=0.000000D+00 E= 2.796960D-02 - MO Center= 1.7D-02, -1.5D+00, -1.2D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.933291 6 Li s 73 -10.314534 5 Li s - 14 -5.654763 1 Li s 17 -4.070228 1 Li pz - 103 -2.965196 6 Li px 104 -1.883981 6 Li py - 105 -1.859477 6 Li pz 74 1.723136 5 Li px - 76 -1.666795 5 Li pz 101 -1.557267 6 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.840861D-02 - MO Center= -6.1D-01, -1.3D+00, -4.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 14.509877 7 Li s 73 -10.833743 5 Li s - 15 7.327355 1 Li px 17 -6.505254 1 Li pz - 102 -5.597393 6 Li s 134 -3.455462 7 Li pz - 74 3.178128 5 Li px 69 2.388597 5 Li s - 13 2.275529 1 Li pz 105 2.241897 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.691522D-02 - MO Center= -6.4D-01, -1.5D+00, -5.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -35.471241 7 Li s 73 34.060846 5 Li s - 17 14.293399 1 Li pz 15 -14.012522 1 Li px - 127 9.712513 7 Li s 69 -9.405405 5 Li s - 134 5.553279 7 Li pz 74 -5.335958 5 Li px - 132 -4.902350 7 Li px 76 4.778492 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.239995D-02 - MO Center= -1.3D+00, -2.8D+00, -1.2D+00, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.723102 1 Li s 131 -14.575104 7 Li s - 73 -13.698612 5 Li s 10 -4.804957 1 Li s - 134 3.224827 7 Li pz 69 3.084875 5 Li s - 127 3.081039 7 Li s 74 3.052961 5 Li px - 98 -2.898951 6 Li s 132 -2.506740 7 Li px - - Vector 53 Occ=0.000000D+00 E= 4.460200D-02 - MO Center= -1.4D+00, -9.7D-01, -1.3D+00, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.263111 1 Li s 131 -10.146181 7 Li s - 73 -9.045105 5 Li s 10 -3.377089 1 Li s - 102 2.981399 6 Li s 98 -2.853249 6 Li s - 134 2.511118 7 Li pz 74 2.303528 5 Li px - 127 2.302140 7 Li s 16 2.234298 1 Li py - - Vector 54 Occ=0.000000D+00 E= 5.189884D-02 - MO Center= -2.9D-01, -1.9D+00, -4.4D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.351603 5 Li s 131 -17.141116 7 Li s - 33 9.755101 2 H s 17 8.516058 1 Li pz - 15 -8.337732 1 Li px 53 -8.116110 4 H s - 74 -2.730385 5 Li px 134 2.648717 7 Li pz - 127 -1.973299 7 Li s 76 1.549105 5 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.703532D-02 - MO Center= -1.7D-01, -9.7D-01, -3.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.804429 7 Li s 73 7.134262 5 Li s - 53 -5.515620 4 H s 17 4.405675 1 Li pz - 15 -4.355573 1 Li px 33 3.591783 2 H s - 11 1.537988 1 Li px 13 -1.536453 1 Li pz - 72 1.219835 5 Li pz 69 1.213291 5 Li s - - Vector 56 Occ=0.000000D+00 E= 6.422497D-02 - MO Center= 3.4D-01, -1.1D+00, 2.1D-03, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 9.923491 4 H s 98 -9.376198 6 Li s - 33 9.083386 2 H s 14 -7.687253 1 Li s - 10 6.986638 1 Li s 69 -5.544013 5 Li s - 73 4.742545 5 Li s 127 -4.081055 7 Li s - 131 3.572824 7 Li s 99 2.606780 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.351020D-02 - MO Center= -4.1D-01, -1.4D-01, -5.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.134509 5 Li s 127 6.003535 7 Li s - 131 -4.907853 7 Li s 11 4.488031 1 Li px - 33 -3.717751 2 H s 69 -3.553476 5 Li s - 15 -2.548027 1 Li px 10 2.345265 1 Li s - 53 -2.329333 4 H s 13 -2.286375 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.380053D-02 - MO Center= -6.5D-01, 4.4D-02, -9.8D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.791285 7 Li s 69 5.264345 5 Li s - 127 -4.763428 7 Li s 13 4.552457 1 Li pz - 73 -4.570547 5 Li s 10 3.000450 1 Li s - 17 -2.722698 1 Li pz 11 -2.505198 1 Li px - 15 2.189273 1 Li px 150 2.054245 8 H s - - Vector 59 Occ=0.000000D+00 E= 7.739449D-02 - MO Center= -2.3D-01, -4.3D-01, -1.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.693714 2 H s 53 8.660129 4 H s - 102 8.142531 6 Li s 10 -3.996958 1 Li s - 98 -3.622406 6 Li s 131 -3.467272 7 Li s - 73 -2.816854 5 Li s 69 -2.795597 5 Li s - 13 -1.859954 1 Li pz 127 -1.828009 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.211654D-02 - MO Center= -1.5D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.139150 4 H s 33 8.831533 2 H s - 127 -7.285252 7 Li s 69 7.087171 5 Li s - 13 3.382628 1 Li pz 11 -3.331317 1 Li px - 73 -2.097011 5 Li s 97 -1.945949 6 Li pz - 95 1.827080 6 Li px 131 1.803705 7 Li s - - Vector 61 Occ=0.000000D+00 E= 1.005905D-01 - MO Center= -5.7D-01, -9.4D-01, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 3.469720 5 Li s 53 -3.441416 4 H s - 33 3.388606 2 H s 127 -3.218508 7 Li s - 11 -2.048216 1 Li px 102 1.927154 6 Li s - 73 -1.594859 5 Li s 13 1.577569 1 Li pz - 150 -1.316931 8 H s 43 1.135528 3 H s - - Vector 62 Occ=0.000000D+00 E= 1.011108D-01 - MO Center= 5.0D-02, -4.6D-01, -3.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 3.096250 7 Li s 53 3.070306 4 H s - 102 2.980224 6 Li s 69 -2.720625 5 Li s - 33 -2.607002 2 H s 13 -1.978958 1 Li pz - 150 -1.837371 8 H s 131 -1.690888 7 Li s - 10 -1.624883 1 Li s 43 1.569090 3 H s - - Vector 63 Occ=0.000000D+00 E= 1.253718D-01 - MO Center= 2.0D-02, -1.2D+00, -1.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.031783 4 H s 33 5.009933 2 H s - 10 -2.611268 1 Li s 94 -2.332748 6 Li s - 98 -1.786731 6 Li s 102 -1.763797 6 Li s - 97 1.703983 6 Li pz 68 -1.578099 5 Li pz - 95 1.497012 6 Li px 124 -1.401430 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.300810D-01 - MO Center= -4.0D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.012282 2 H s 53 -5.885837 4 H s - 95 1.566355 6 Li px 13 -1.376754 1 Li pz - 123 -1.340745 7 Li s 124 -1.333515 7 Li px - 97 -1.274164 6 Li pz 11 1.200790 1 Li px - 65 1.120434 5 Li s 32 1.097226 2 H s - - Vector 65 Occ=0.000000D+00 E= 1.409946D-01 - MO Center= -6.7D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.431225 1 Li s 33 2.905409 2 H s - 53 2.828847 4 H s 10 -1.915140 1 Li s - 73 -1.154001 5 Li s 131 -1.046818 7 Li s - 98 -1.018081 6 Li s 102 -1.018750 6 Li s - 11 -0.677469 1 Li px 84 -0.656578 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.525317D-01 - MO Center= -7.1D-01, -1.4D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.718495 6 Li s 73 -1.427073 5 Li s - 131 -1.402922 7 Li s 33 -1.234045 2 H s - 98 1.175936 6 Li s 53 -1.112594 4 H s - 145 -0.862792 7 Li dyz 84 -0.842159 5 Li dxy - 14 -0.781479 1 Li s 103 -0.587527 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.771503D-01 - MO Center= -3.6D-01, -1.3D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.806164 6 Li s 14 -2.055500 1 Li s - 87 -0.989392 5 Li dyz 142 -0.945550 7 Li dxy - 131 -0.792694 7 Li s 73 -0.787775 5 Li s - 145 0.738750 7 Li dyz 84 0.715165 5 Li dxy - 98 -0.697521 6 Li s 103 -0.616945 6 Li px - - Vector 68 Occ=0.000000D+00 E= 1.873193D-01 - MO Center= 1.3D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 113 1.036562 6 Li dxy 116 -1.029919 6 Li dyz - 142 0.735186 7 Li dxy 87 -0.674305 5 Li dyz - 33 0.392487 2 H s 84 -0.323228 5 Li dxy - 145 0.313784 7 Li dyz 53 -0.305499 4 H s - 32 0.290909 2 H s 141 -0.278583 7 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.002899D-01 - MO Center= -1.7D-01, -1.3D+00, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.242604 5 Li s 127 2.140718 7 Li s - 33 -1.631527 2 H s 53 -1.557448 4 H s - 94 1.522561 6 Li s 85 -1.107673 5 Li dxz - 143 -1.041944 7 Li dxz 14 -1.020437 1 Li s - 10 -1.006572 1 Li s 95 -0.949081 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.138402D-01 - MO Center= -1.9D-01, -1.5D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 12.323299 4 H s 33 12.199194 2 H s - 98 -10.657397 6 Li s 14 -4.695895 1 Li s - 94 -3.835337 6 Li s 102 3.284731 6 Li s - 6 -2.972247 1 Li s 127 -2.537983 7 Li s - 65 -2.513844 5 Li s 123 -2.523505 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.245905D-01 - MO Center= 4.0D-01, -1.0D+00, 3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.099672 1 Li s 98 -4.979993 6 Li s - 73 -2.687768 5 Li s 53 2.021737 4 H s - 131 -2.013533 7 Li s 33 1.966896 2 H s - 52 1.621950 4 H s 32 1.389444 2 H s - 127 1.365014 7 Li s 99 1.222475 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.298377D-01 - MO Center= -7.7D-01, -1.6D+00, -6.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.369175 7 Li s 73 -7.594002 5 Li s - 17 -4.990979 1 Li pz 15 4.749342 1 Li px - 134 -1.595085 7 Li pz 74 1.481668 5 Li px - 69 -1.262320 5 Li s 32 -1.136433 2 H s - 127 1.118800 7 Li s 14 -0.983143 1 Li s - - Vector 73 Occ=0.000000D+00 E= 2.402570D-01 - MO Center= -4.7D-01, -1.4D+00, -4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.317750 4 H s 33 5.162543 2 H s - 127 -2.616870 7 Li s 69 2.599593 5 Li s - 52 -1.816393 4 H s 32 1.659883 2 H s - 15 -1.303196 1 Li px 97 -1.263609 6 Li pz - 68 1.255236 5 Li pz 17 1.223455 1 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.648316D-01 - MO Center= -2.0D-01, -1.4D+00, -8.8D-02, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.789790 6 Li s 14 -1.901082 1 Li s - 33 -1.500287 2 H s 116 -1.218605 6 Li dyz - 113 -1.095616 6 Li dxy 28 -1.072691 1 Li dyz - 32 -1.015590 2 H s 25 -0.950976 1 Li dxy - 27 -0.854988 1 Li dyy 26 0.690405 1 Li dxz - - Vector 75 Occ=0.000000D+00 E= 2.676537D-01 - MO Center= -7.0D-01, -1.8D+00, -8.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.001239 4 H s 33 4.905930 2 H s - 32 3.271339 2 H s 52 -3.110429 4 H s - 95 1.876952 6 Li px 97 -1.739056 6 Li pz - 124 -1.513434 7 Li px 68 1.448519 5 Li pz - 7 1.409862 1 Li px 9 -1.232496 1 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.847954D-01 - MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.405962 2 H s 53 -6.309482 4 H s - 32 4.028787 2 H s 52 -4.011649 4 H s - 73 2.716477 5 Li s 131 -2.455797 7 Li s - 95 2.421582 6 Li px 97 -2.174162 6 Li pz - 124 -1.949843 7 Li px 68 1.895718 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.884145D-01 - MO Center= -4.0D-01, -1.4D+00, -3.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.890532 2 H s 53 5.643538 4 H s - 32 4.848324 2 H s 52 4.758336 4 H s - 10 -4.728035 1 Li s 94 -4.381308 6 Li s - 65 -2.873067 5 Li s 123 -2.873473 7 Li s - 124 -2.793168 7 Li px 68 -2.750803 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.996147D-01 - MO Center= -8.2D-02, -1.1D+00, -8.0D-03, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.721341 1 Li s 102 -11.355203 6 Li s - 10 -4.865603 1 Li s 6 -4.497888 1 Li s - 94 4.468952 6 Li s 9 -4.026658 1 Li pz - 97 -3.917689 6 Li pz 7 -3.730975 1 Li px - 95 -3.748241 6 Li px 131 -3.343062 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.144353D-01 - MO Center= -4.5D-01, -1.5D+00, -5.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.879045 4 H s 33 9.777857 2 H s - 69 6.288671 5 Li s 127 -6.299249 7 Li s - 32 5.290199 2 H s 52 -5.213865 4 H s - 65 4.094171 5 Li s 123 -4.022044 7 Li s - 97 -3.708696 6 Li pz 68 3.679186 5 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.417102D-01 - MO Center= -4.0D-01, -2.6D-01, -3.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.735907 1 Li s 131 -5.111569 7 Li s - 73 -4.809184 5 Li s 53 -3.385789 4 H s - 65 3.387521 5 Li s 123 3.402693 7 Li s - 33 -3.091597 2 H s 69 3.054364 5 Li s - 10 -2.952112 1 Li s 127 2.956684 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.589176D-01 - MO Center= -3.8D-01, -5.0D-01, -4.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.525493 6 Li s 131 -3.620258 7 Li s - 73 -3.078517 5 Li s 53 -2.998952 4 H s - 33 -2.929571 2 H s 10 -1.837358 1 Li s - 6 -1.749626 1 Li s 94 -1.683825 6 Li s - 14 1.675416 1 Li s 127 1.682737 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.653521D-01 - MO Center= 2.1D-02, 1.7D+00, 8.4D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.872791 6 Li s 131 -5.364016 7 Li s - 73 -5.183395 5 Li s 14 -3.711141 1 Li s - 53 3.612093 4 H s 33 3.534046 2 H s - 98 -2.694311 6 Li s 103 -2.488518 6 Li px - 105 -2.412974 6 Li pz 42 1.389467 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.757391D-01 - MO Center= -4.3D-01, -1.3D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.659122 1 Li s 131 -4.459706 7 Li s - 73 -3.710980 5 Li s 94 -3.073427 6 Li s - 102 2.632687 6 Li s 98 -2.063350 6 Li s - 115 1.440871 6 Li dyy 117 1.225822 6 Li dzz - 126 -1.216263 7 Li pz 10 1.154527 1 Li s - - Vector 84 Occ=0.000000D+00 E= 3.816793D-01 - MO Center= -1.6D-01, -1.3D+00, -4.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.867613 5 Li s 131 -11.557795 7 Li s - 53 -5.362136 4 H s 33 5.194374 2 H s - 17 5.016541 1 Li pz 15 -4.879727 1 Li px - 65 -2.542351 5 Li s 123 2.416862 7 Li s - 52 -2.121307 4 H s 32 2.102528 2 H s - - Vector 85 Occ=0.000000D+00 E= 3.886563D-01 - MO Center= 1.9D-01, -9.2D-01, 1.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.128078 6 Li s 96 -1.012738 6 Li py - 92 0.903945 6 Li py 14 -0.854455 1 Li s - 100 0.657520 6 Li py 33 -0.579014 2 H s - 126 0.547221 7 Li pz 67 -0.536760 5 Li py - 66 0.509279 5 Li px 63 0.491736 5 Li py - - Vector 86 Occ=0.000000D+00 E= 3.901240D-01 - MO Center= 3.4D-02, -1.3D+00, -8.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.835225 1 Li s 102 -2.805938 6 Li s - 33 1.384270 2 H s 94 1.176512 6 Li s - 66 -1.039958 5 Li px 126 -0.858518 7 Li pz - 15 0.848426 1 Li px 10 -0.745228 1 Li s - 13 -0.705116 1 Li pz 17 0.653971 1 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.937460D-01 - MO Center= -2.9D-01, -1.1D+00, 4.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.683202 4 H s 33 2.472999 2 H s - 131 -1.569032 7 Li s 73 1.405815 5 Li s - 11 0.956863 1 Li px 141 -0.821537 7 Li dxx - 13 -0.763896 1 Li pz 31 0.754223 2 H s - 99 0.754105 6 Li px 15 -0.675649 1 Li px - - Vector 88 Occ=0.000000D+00 E= 4.085052D-01 - MO Center= 7.8D-01, -1.1D+00, -1.0D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 2.540534 4 H s 33 2.458304 2 H s - 95 1.696310 6 Li px 97 1.631629 6 Li pz - 26 1.539783 1 Li dxz 117 -1.343607 6 Li dzz - 112 -1.328176 6 Li dxx 7 1.276503 1 Li px - 114 -1.164493 6 Li dxz 9 1.128837 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.094152D-01 - MO Center= -1.5D+00, -1.4D+00, 2.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.321836 4 H s 125 1.162423 7 Li py - 121 -0.944663 7 Li py 97 0.927596 6 Li pz - 67 -0.888159 5 Li py 129 -0.762778 7 Li py - 25 0.689331 1 Li dxy 26 0.645508 1 Li dxz - 63 0.638841 5 Li py 33 0.634265 2 H s - - Vector 90 Occ=0.000000D+00 E= 4.137315D-01 - MO Center= 5.9D-02, -1.3D+00, 1.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.409814 4 H s 33 3.093190 2 H s - 26 2.861665 1 Li dxz 102 -2.740136 6 Li s - 97 2.349591 6 Li pz 95 2.238960 6 Li px - 7 2.224721 1 Li px 117 -2.118811 6 Li dzz - 9 2.097450 1 Li pz 112 -2.084345 6 Li dxx - - Vector 91 Occ=0.000000D+00 E= 4.302119D-01 - MO Center= -3.3D-01, -1.3D+00, -1.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.776803 2 H s 53 -4.918662 4 H s - 95 3.196461 6 Li px 32 3.030202 2 H s - 97 -2.908147 6 Li pz 73 -2.767778 5 Li s - 52 -2.711379 4 H s 131 2.668132 7 Li s - 127 -2.440106 7 Li s 69 2.289147 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.491947D-01 - MO Center= -7.8D-01, -9.6D-01, -7.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.016993 4 H s 33 5.221148 2 H s - 98 -3.520955 6 Li s 26 -3.280534 1 Li dxz - 68 -2.715190 5 Li pz 124 -2.607766 7 Li px - 88 -2.456183 5 Li dzz 141 -2.405991 7 Li dxx - 52 2.301893 4 H s 102 2.288459 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.532636D-01 - MO Center= -9.1D-01, -1.8D+00, -8.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.619576 4 H s 33 3.948258 2 H s - 98 -2.782782 6 Li s 26 -2.240318 1 Li dxz - 68 -2.193557 5 Li pz 124 -2.097945 7 Li px - 88 -1.957540 5 Li dzz 141 -1.916863 7 Li dxx - 52 1.892722 4 H s 146 -1.639950 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.592494D-01 - MO Center= 8.4D-01, 4.1D+00, 8.5D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.824364 7 Li s 73 1.684971 5 Li s - 9 -0.636279 1 Li pz 32 0.575392 2 H s - 7 0.547040 1 Li px 53 0.535161 4 H s - 15 -0.455857 1 Li px 17 0.437232 1 Li pz - 47 -0.402975 3 H px 49 0.399962 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.743056D-01 - MO Center= -8.6D-01, -1.6D+00, -9.6D-01, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.409903 7 Li s 73 6.247978 5 Li s - 32 -5.290194 2 H s 52 4.999789 4 H s - 33 -4.785193 2 H s 127 4.556954 7 Li s - 69 -4.253144 5 Li s 7 -4.155473 1 Li px - 53 4.078471 4 H s 9 3.893058 1 Li pz - - Vector 96 Occ=0.000000D+00 E= 4.914667D-01 - MO Center= -4.2D-01, -5.8D-01, -3.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.567929 1 Li dzz 24 3.402551 1 Li dxx - 9 3.102055 1 Li pz 97 2.830040 6 Li pz - 102 2.638560 6 Li s 7 2.450474 1 Li px - 95 2.414622 6 Li px 117 -2.058154 6 Li dzz - 32 -2.043426 2 H s 6 -1.909918 1 Li s - - Vector 97 Occ=0.000000D+00 E= 5.075648D-01 - MO Center= 5.7D-01, 2.6D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 7.241155 6 Li s 53 -5.854871 4 H s - 33 -5.651454 2 H s 94 2.248104 6 Li s - 99 -1.882888 6 Li px 101 -1.844931 6 Li pz - 68 1.770153 5 Li pz 124 1.770740 7 Li px - 10 -1.623228 1 Li s 141 1.618992 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782291D+00 - MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586974 5 Li s 61 0.436887 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780818D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586962 7 Li s 119 0.436871 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771161D+00 - MO Center= 9.1D-01, -8.2D-01, 8.9D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587367 6 Li s 90 0.434354 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.752373D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587402 1 Li s 2 0.432937 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.421635D-01 - MO Center= 8.9D-01, 4.4D+00, 9.1D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246488 3 H s 148 0.247097 8 H s - 102 0.213979 6 Li s 42 0.198833 3 H s - 40 0.182316 3 H s 147 0.181715 8 H s - 149 0.179420 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.896620D-01 - MO Center= -6.8D-02, -1.3D+00, -7.0D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.345723 2 H s 52 0.346240 4 H s - 31 0.165983 2 H s 51 0.165084 4 H s - 6 0.163364 1 Li s 94 0.150440 6 Li s - - Vector 7 Occ=1.000000D+00 E=-2.626605D-01 - MO Center= -5.7D-02, -1.3D+00, -7.5D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.369662 2 H s 52 -0.370040 4 H s - 31 0.185527 2 H s 51 -0.185771 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.580779D-01 - MO Center= -1.0D-01, -1.5D+00, -1.9D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.518613 5 Li s 65 0.477132 5 Li s - 127 0.393810 7 Li s 123 0.349535 7 Li s - 102 -0.308478 6 Li s 73 0.268411 5 Li s - 53 -0.243322 4 H s 68 -0.212668 5 Li pz - 33 -0.173247 2 H s - - Vector 9 Occ=0.000000D+00 E=-1.549738D-01 - MO Center= -1.8D+00, -1.5D+00, -3.6D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.554735 7 Li s 73 -0.480737 5 Li s - 123 0.473841 7 Li s 127 0.475165 7 Li s - 65 -0.350793 5 Li s 69 -0.335595 5 Li s - 33 -0.264889 2 H s 124 -0.232388 7 Li px - 15 0.231215 1 Li px 17 -0.224881 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.443406D-01 - MO Center= 1.6D+00, -6.3D-01, 1.5D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.678102 6 Li s 14 -0.547467 1 Li s - 102 0.358858 6 Li s 94 0.313382 6 Li s - 10 -0.206545 1 Li s 6 -0.195213 1 Li s - 99 0.162597 6 Li px 101 0.156346 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.252866D-01 - MO Center= -2.9D-01, -2.2D+00, -3.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.599158 1 Li s 102 -0.439497 6 Li s - 10 0.384775 1 Li s 98 0.332947 6 Li s - 100 -0.270606 6 Li py 53 -0.264522 4 H s - 33 -0.251344 2 H s 71 -0.191480 5 Li py - 129 -0.183346 7 Li py - - Vector 12 Occ=0.000000D+00 E=-1.221996D-01 - MO Center= -1.0D+00, -1.0D+00, -1.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.877298 1 Li s 10 0.860274 1 Li s - 131 -0.432385 7 Li s 73 -0.397347 5 Li s - 100 0.208983 6 Li py 33 -0.183948 2 H s - 53 -0.180596 4 H s 70 -0.178621 5 Li px - 130 -0.174866 7 Li pz 6 0.161166 1 Li s - - Vector 13 Occ=0.000000D+00 E=-1.081750D-01 - MO Center= 1.1D-01, -1.1D+00, 5.5D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -0.612755 4 H s 33 0.592332 2 H s - 101 -0.451184 6 Li pz 99 0.444910 6 Li px - 70 0.296542 5 Li px 130 -0.291054 7 Li pz - 73 -0.237056 5 Li s 131 0.230455 7 Li s - 105 -0.182944 6 Li pz 103 0.177746 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036054D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.465338 5 Li py 129 -0.458499 7 Li py - 67 0.182964 5 Li py 125 -0.181783 7 Li py - 70 -0.176196 5 Li px 130 0.173016 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.931897D-02 - MO Center= 1.4D-01, -7.0D-01, 1.5D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.867583 6 Li s 33 -1.382455 2 H s - 53 -1.368273 4 H s 100 -0.676034 6 Li py - 43 0.663593 3 H s 14 -0.652702 1 Li s - 98 0.647715 6 Li s 150 -0.578349 8 H s - 69 0.530415 5 Li s 127 0.511168 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.615264D-02 - MO Center= 4.8D-01, -8.6D-01, 5.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.048808 1 Li s 102 -1.425872 6 Li s - 100 -0.897995 6 Li py 98 0.883353 6 Li s - 131 -0.487166 7 Li s 73 -0.453039 5 Li s - 12 0.424624 1 Li py 43 0.379777 3 H s - 150 -0.377880 8 H s 104 -0.323684 6 Li py - - Vector 17 Occ=0.000000D+00 E=-7.672124D-02 - MO Center= 4.4D-01, -9.2D-01, 3.6D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.397164 7 Li s 73 -2.140044 5 Li s - 53 1.462843 4 H s 33 -1.422949 2 H s - 17 -1.054563 1 Li pz 15 0.977127 1 Li px - 101 0.843842 6 Li pz 99 -0.793365 6 Li px - 134 -0.616340 7 Li pz 70 0.591285 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.511553D-02 - MO Center= 7.3D-02, -1.2D-01, 4.8D-02, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.153721 1 Li s 73 -2.395239 5 Li s - 131 -2.336219 7 Li s 102 -1.099429 6 Li s - 43 1.070596 3 H s 150 -1.005774 8 H s - 15 0.881487 1 Li px 17 0.826232 1 Li pz - 33 -0.639005 2 H s 16 0.578836 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.164268D-02 - MO Center= 1.5D-01, 4.4D-01, 2.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.578890 6 Li s 73 -1.808343 5 Li s - 131 -1.756275 7 Li s 150 0.785240 8 H s - 12 -0.697105 1 Li py 43 -0.631643 3 H s - 14 0.592161 1 Li s 103 -0.558941 6 Li px - 105 -0.539347 6 Li pz 76 -0.536314 5 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.752340D-02 - MO Center= 8.1D-01, -3.0D-01, 8.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.114204 6 Li s 131 -0.973692 7 Li s - 73 -0.941137 5 Li s 12 0.876992 1 Li py - 98 -0.810712 6 Li s 150 0.698243 8 H s - 43 -0.521363 3 H s 16 0.466825 1 Li py - 129 -0.468412 7 Li py 71 -0.459536 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.057624D-02 - MO Center= 1.5D-01, -1.5D+00, 1.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.093035 1 Li s 98 1.897113 6 Li s - 33 -1.758321 2 H s 53 -1.745179 4 H s - 102 -1.681222 6 Li s 43 -1.210548 3 H s - 150 0.922129 8 H s 131 -0.645268 7 Li s - 73 -0.596022 5 Li s 99 -0.562977 6 Li px - - Vector 22 Occ=0.000000D+00 E=-5.592806D-02 - MO Center= 5.5D-01, -7.4D-01, 2.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.312445 7 Li s 73 7.258523 5 Li s - 105 1.800425 6 Li pz 103 -1.727595 6 Li px - 132 -1.591008 7 Li px 76 1.571307 5 Li pz - 127 -1.424028 7 Li s 101 1.370027 6 Li pz - 69 1.355229 5 Li s 99 -1.327616 6 Li px - - Vector 23 Occ=0.000000D+00 E=-5.425948D-02 - MO Center= -1.3D+00, -1.7D+00, -1.6D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.596080 7 Li s 102 -1.763948 6 Li s - 73 1.353897 5 Li s 14 -1.200546 1 Li s - 17 -0.563221 1 Li pz 69 -0.529249 5 Li s - 10 0.408252 1 Li s 103 0.396148 6 Li px - 123 -0.340052 7 Li s 72 -0.330805 5 Li pz - - Vector 24 Occ=0.000000D+00 E=-4.958583D-02 - MO Center= -1.1D+00, -1.5D+00, -1.4D+00, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.972280 7 Li s 73 8.764006 5 Li s - 17 2.673574 1 Li pz 15 -2.562775 1 Li px - 132 -2.181300 7 Li px 76 2.119277 5 Li pz - 69 1.753825 5 Li s 127 -1.594973 7 Li s - 74 -1.515033 5 Li px 103 -1.477098 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.920834D-02 - MO Center= -7.7D-01, -9.9D-01, -3.0D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.162359 1 Li s 73 1.911843 5 Li s - 150 -1.722537 8 H s 43 1.655277 3 H s - 102 -1.539384 6 Li s 131 -1.030272 7 Li s - 127 -0.745912 7 Li s 105 0.683577 6 Li pz - 134 0.648788 7 Li pz 76 0.619687 5 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.658078D-02 - MO Center= 3.9D-01, -3.0D-01, 3.4D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.779887 1 Li s 73 -6.888808 5 Li s - 131 -5.145216 7 Li s 10 1.966906 1 Li s - 150 1.918830 8 H s 43 -1.801522 3 H s - 102 1.802604 6 Li s 74 1.584932 5 Li px - 98 1.534711 6 Li s 76 -1.356963 5 Li pz - - Vector 27 Occ=0.000000D+00 E=-4.597814D-02 - MO Center= 1.4D-01, -1.5D+00, 6.1D-01, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.330301 7 Li s 73 17.206031 5 Li s - 17 6.115950 1 Li pz 15 -5.918856 1 Li px - 134 2.971740 7 Li pz 74 -2.666346 5 Li px - 132 -2.572630 7 Li px 76 2.447153 5 Li pz - 103 -2.427172 6 Li px 105 2.387475 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.302836D-02 - MO Center= -6.3D-01, -1.0D+00, -7.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.292833 7 Li s 73 6.938350 5 Li s - 17 2.296158 1 Li pz 15 -2.198317 1 Li px - 134 1.539841 7 Li pz 74 -1.485432 5 Li px - 132 -0.970896 7 Li px 105 0.948634 6 Li pz - 76 0.924528 5 Li pz 75 0.905974 5 Li py - - Vector 29 Occ=0.000000D+00 E=-4.040281D-02 - MO Center= 1.9D-01, 4.8D-02, 2.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.005073 1 Li s 102 -32.338074 6 Li s - 131 -7.089242 7 Li s 73 -6.550299 5 Li s - 10 6.003858 1 Li s 103 5.868737 6 Li px - 105 5.746029 6 Li pz 17 5.377717 1 Li pz - 15 5.270933 1 Li px 16 3.917207 1 Li py - - Vector 30 Occ=0.000000D+00 E=-3.582264D-02 - MO Center= -1.2D+00, -3.4D-01, -1.3D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.615818 6 Li s 131 -6.894406 7 Li s - 73 -6.232700 5 Li s 43 1.801567 3 H s - 150 -1.513358 8 H s 14 1.400559 1 Li s - 69 -1.380546 5 Li s 127 -1.346123 7 Li s - 15 -1.339072 1 Li px 103 -1.311580 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.451862D-02 - MO Center= -3.2D-01, -2.3D+00, -2.6D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.052923 6 Li s 14 -20.337249 1 Li s - 98 4.630114 6 Li s 73 -3.726494 5 Li s - 103 -3.723661 6 Li px 105 -3.717269 6 Li pz - 104 -3.607006 6 Li py 17 -3.433170 1 Li pz - 15 -3.331130 1 Li px 131 -3.258738 7 Li s - - Vector 32 Occ=0.000000D+00 E=-3.212450D-02 - MO Center= -1.1D+00, -1.6D+00, -1.2D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.437296 6 Li s 131 -13.451267 7 Li s - 73 -12.275880 5 Li s 14 11.850956 1 Li s - 132 -4.463556 7 Li px 76 -4.400692 5 Li pz - 98 -2.743691 6 Li s 105 -2.081714 6 Li pz - 17 2.015094 1 Li pz 103 -1.980855 6 Li px - - Vector 33 Occ=0.000000D+00 E=-2.872886D-02 - MO Center= -8.5D-01, -2.1D+00, -7.3D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.529920 1 Li s 102 -5.541754 6 Li s - 131 -3.622641 7 Li s 16 -3.400701 1 Li py - 133 2.705517 7 Li py 75 2.613589 5 Li py - 17 2.209725 1 Li pz 73 -2.049150 5 Li s - 15 1.595849 1 Li px 98 -1.460353 6 Li s - - Vector 34 Occ=0.000000D+00 E=-2.721421D-02 - MO Center= 1.1D+00, -7.3D-01, 9.1D-01, r^2= 8.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.659583 5 Li s 131 -10.953056 7 Li s - 15 -7.898140 1 Li px 17 7.930982 1 Li pz - 74 -4.733975 5 Li px 134 4.599602 7 Li pz - 105 -4.411553 6 Li pz 103 4.362910 6 Li px - 53 1.883900 4 H s 33 -1.783514 2 H s - - Vector 35 Occ=0.000000D+00 E=-2.636932D-02 - MO Center= 1.5D+00, -5.4D-01, 4.1D-01, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.492003 6 Li s 98 -7.670627 6 Li s - 131 -7.617090 7 Li s 14 -5.962141 1 Li s - 73 5.917519 5 Li s 53 5.071756 4 H s - 33 4.658041 2 H s 15 -3.392401 1 Li px - 103 -3.211244 6 Li px 10 2.795452 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.599025D-02 - MO Center= -2.4D+00, -2.2D+00, -1.4D+00, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -49.833012 7 Li s 73 48.924345 5 Li s - 17 19.764077 1 Li pz 15 -19.062115 1 Li px - 132 -7.850650 7 Li px 76 7.714395 5 Li pz - 134 7.395211 7 Li pz 74 -7.224694 5 Li px - 105 4.318328 6 Li pz 103 -3.437795 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.386079D-02 - MO Center= 3.7D-01, -1.4D+00, 2.9D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.815147 1 Li s 73 -18.078061 5 Li s - 131 -17.971944 7 Li s 102 -7.780301 6 Li s - 134 4.699276 7 Li pz 10 -4.669898 1 Li s - 74 4.669967 5 Li px 16 3.373043 1 Li py - 76 -3.321521 5 Li pz 132 -3.247441 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.206940D-02 - MO Center= -1.1D+00, -1.8D+00, -1.0D+00, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.958508 6 Li s 131 -19.895165 7 Li s - 73 -18.056191 5 Li s 14 12.230824 1 Li s - 134 4.957280 7 Li pz 74 4.561411 5 Li px - 103 -4.493669 6 Li px 105 -4.428173 6 Li pz - 15 -3.932806 1 Li px 132 -3.587198 7 Li px - - Vector 39 Occ=0.000000D+00 E=-1.871808D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -73.263912 7 Li s 73 70.748994 5 Li s - 17 38.158793 1 Li pz 15 -37.501138 1 Li px - 134 14.150628 7 Li pz 74 -13.701437 5 Li px - 76 5.711055 5 Li pz 132 -5.669595 7 Li px - 133 3.566494 7 Li py 75 -3.508731 5 Li py - - Vector 40 Occ=0.000000D+00 E=-1.144483D-02 - MO Center= -1.0D+00, -1.6D+00, -9.0D-01, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.845322 5 Li s 131 -15.906288 7 Li s - 17 9.226643 1 Li pz 15 -9.076820 1 Li px - 127 -6.055335 7 Li s 69 5.768255 5 Li s - 13 4.624231 1 Li pz 11 -4.547121 1 Li px - 130 2.993554 7 Li pz 70 -2.883907 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.356948D-03 - MO Center= -9.4D-01, -1.4D+00, -9.5D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.458514 1 Li s 131 -15.226607 7 Li s - 73 -14.271097 5 Li s 98 5.967727 6 Li s - 10 -4.478898 1 Li s 134 3.081203 7 Li pz - 17 3.045083 1 Li pz 132 -3.004339 7 Li px - 76 -2.977760 5 Li pz 74 2.860962 5 Li px - - Vector 42 Occ=0.000000D+00 E=-9.409067D-04 - MO Center= -1.7D-01, -1.7D+00, -2.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.595286 6 Li s 73 -1.317398 5 Li s - 131 -1.229127 7 Li s 16 1.108464 1 Li py - 14 0.948158 1 Li s 150 -0.828901 8 H s - 100 -0.752347 6 Li py 12 -0.720846 1 Li py - 71 -0.685710 5 Li py 129 -0.668431 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.904089D-03 - MO Center= -8.9D-01, -1.1D+00, -1.2D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.063781 1 Li s 102 -5.896125 6 Li s - 10 3.695593 1 Li s 98 2.729311 6 Li s - 131 -2.492399 7 Li s 33 -1.998961 2 H s - 53 -1.912108 4 H s 72 -1.620939 5 Li pz - 128 -1.619067 7 Li px 73 -1.538310 5 Li s - - Vector 44 Occ=0.000000D+00 E= 1.252093D-02 - MO Center= -7.3D-01, -3.1D+00, -7.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.160714 7 Li s 73 11.952444 5 Li s - 17 8.741499 1 Li pz 15 -8.676417 1 Li px - 74 -2.860936 5 Li px 134 2.820537 7 Li pz - 105 -2.092465 6 Li pz 103 1.878732 6 Li px - 69 1.843281 5 Li s 127 -1.791781 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.263253D-02 - MO Center= -1.3D+00, -5.1D-01, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.849883 1 Li px 131 6.731785 7 Li s - 17 -6.655327 1 Li pz 73 -6.340514 5 Li s - 105 2.704755 6 Li pz 69 -2.388137 5 Li s - 127 2.351200 7 Li s 103 -2.253446 6 Li px - 134 -1.581861 7 Li pz 74 1.564067 5 Li px - - Vector 46 Occ=0.000000D+00 E= 1.555425D-02 - MO Center= 4.1D-01, 9.5D-02, 3.6D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.966731 1 Li s 102 -18.678144 6 Li s - 131 -9.845394 7 Li s 73 -9.625260 5 Li s - 15 3.991696 1 Li px 17 3.936074 1 Li pz - 98 -3.797650 6 Li s 103 3.792606 6 Li px - 105 3.692246 6 Li pz 69 3.420578 5 Li s - - Vector 47 Occ=0.000000D+00 E= 1.898480D-02 - MO Center= 4.5D-01, 9.4D-01, 3.2D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.718327 6 Li s 73 -21.568524 5 Li s - 131 -19.099229 7 Li s 14 14.408438 1 Li s - 76 -4.655609 5 Li pz 132 -4.270268 7 Li px - 105 -4.165532 6 Li pz 103 -4.059484 6 Li px - 10 -3.378746 1 Li s 74 3.053601 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.203531D-02 - MO Center= -7.9D-01, -1.4D+00, -6.6D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 40.528003 6 Li s 14 -32.157972 1 Li s - 98 -8.955485 6 Li s 103 -6.434323 6 Li px - 105 -6.121878 6 Li pz 10 5.940440 1 Li s - 15 -5.264509 1 Li px 17 -5.042911 1 Li pz - 131 -4.832548 7 Li s 73 -4.023947 5 Li s - - Vector 49 Occ=0.000000D+00 E= 2.742782D-02 - MO Center= 1.4D-01, -1.4D+00, 1.9D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.155786 6 Li s 73 -9.201547 5 Li s - 131 -5.447697 7 Li s 14 -2.859584 1 Li s - 103 -2.660526 6 Li px 105 -2.518050 6 Li pz - 17 -2.221437 1 Li pz 76 -1.964595 5 Li pz - 104 -1.923488 6 Li py 132 -1.628512 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.877676D-02 - MO Center= -9.4D-01, -1.9D+00, -8.1D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -46.837289 7 Li s 73 44.412373 5 Li s - 17 20.008405 1 Li pz 15 -19.549411 1 Li px - 127 8.958462 7 Li s 69 -8.729178 5 Li s - 134 7.395189 7 Li pz 74 -7.014075 5 Li px - 132 -5.963625 7 Li px 76 5.714892 5 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.044370D-02 - MO Center= -4.3D-01, -1.5D+00, -3.6D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -18.773675 7 Li s 73 17.921554 5 Li s - 15 -10.862667 1 Li px 17 10.857134 1 Li pz - 134 4.574575 7 Li pz 74 -4.490168 5 Li px - 13 -3.765387 1 Li pz 11 3.673888 1 Li px - 69 -2.829974 5 Li s 127 2.825295 7 Li s - - Vector 52 Occ=0.000000D+00 E= 3.988539D-02 - MO Center= -6.7D-01, -2.4D+00, -5.8D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.884618 1 Li s 131 -6.949099 7 Li s - 73 -5.180604 5 Li s 12 2.284169 1 Li py - 98 -2.136641 6 Li s 33 2.120371 2 H s - 10 -1.909580 1 Li s 53 1.687424 4 H s - 16 -1.469303 1 Li py 134 1.472641 7 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.493682D-02 - MO Center= -1.7D+00, -1.2D+00, -1.6D+00, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.099767 1 Li s 131 -14.070551 7 Li s - 73 -12.636861 5 Li s 10 -5.013460 1 Li s - 98 -4.154567 6 Li s 134 3.532887 7 Li pz - 74 3.252218 5 Li px 127 2.759965 7 Li s - 69 2.575754 5 Li s 33 2.559541 2 H s - - Vector 54 Occ=0.000000D+00 E= 4.736964D-02 - MO Center= -3.3D-01, -1.9D+00, -6.3D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 14.962830 5 Li s 131 -14.158897 7 Li s - 33 9.056684 2 H s 17 7.421005 1 Li pz - 15 -7.293779 1 Li px 53 -6.691449 4 H s - 127 -2.998587 7 Li s 74 -2.562526 5 Li px - 134 2.342270 7 Li pz 69 1.870920 5 Li s - - Vector 55 Occ=0.000000D+00 E= 5.644396D-02 - MO Center= 2.7D-01, -1.3D+00, -2.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 10.170686 4 H s 98 -9.939310 6 Li s - 14 -8.242882 1 Li s 10 8.057845 1 Li s - 33 7.446471 2 H s 131 5.503339 7 Li s - 69 -5.195761 5 Li s 127 -3.661885 7 Li s - 73 3.301342 5 Li s 101 2.736893 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.207318D-02 - MO Center= -3.9D-01, -9.7D-01, -2.7D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.439553 2 H s 53 -8.016580 4 H s - 73 5.954146 5 Li s 131 -5.521614 7 Li s - 127 -5.243726 7 Li s 69 4.801429 5 Li s - 15 -4.031527 1 Li px 17 3.956471 1 Li pz - 128 -2.072755 7 Li px 72 1.994494 5 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.113229D-02 - MO Center= -1.3D-01, 1.2D+00, -2.7D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.732578 2 H s 53 4.712083 4 H s - 150 -2.592425 8 H s 10 -2.531946 1 Li s - 43 2.517004 3 H s 127 -2.018292 7 Li s - 69 -1.946162 5 Li s 42 -1.748380 3 H s - 149 1.732721 8 H s 13 -1.443304 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.371014D-02 - MO Center= -1.9D-01, -6.3D-01, -2.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.202050 2 H s 53 9.223992 4 H s - 102 7.600839 6 Li s 73 -4.098846 5 Li s - 98 -3.758522 6 Li s 10 -3.672878 1 Li s - 127 -2.971255 7 Li s 131 -2.886762 7 Li s - 69 -2.670676 5 Li s 94 -1.756493 6 Li s - - Vector 59 Occ=0.000000D+00 E= 8.488045D-02 - MO Center= -6.7D-01, -1.4D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.951248 7 Li s 73 -6.303021 5 Li s - 33 -4.944166 2 H s 53 4.801472 4 H s - 17 -3.232037 1 Li pz 15 3.195300 1 Li px - 13 2.434521 1 Li pz 11 -2.326526 1 Li px - 134 -1.503214 7 Li pz 127 -1.437432 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.187949D-02 - MO Center= -1.4D-01, -1.5D+00, -2.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -8.807007 7 Li s 69 8.611451 5 Li s - 53 -7.819499 4 H s 33 7.312085 2 H s - 73 -5.066404 5 Li s 13 5.034715 1 Li pz - 11 -4.968477 1 Li px 131 4.867671 7 Li s - 130 2.415076 7 Li pz 70 -2.317836 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.625627D-02 - MO Center= 2.0D-02, 6.9D-01, 2.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.811559 6 Li s 150 -2.736083 8 H s - 98 2.583826 6 Li s 43 2.398411 3 H s - 10 -1.909919 1 Li s 33 -1.717441 2 H s - 131 -1.680058 7 Li s 149 1.612877 8 H s - 42 -1.462556 3 H s 127 1.289316 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.026028D-01 - MO Center= -6.5D-01, -1.5D+00, -8.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -4.129440 7 Li s 69 4.039408 5 Li s - 53 -3.593183 4 H s 33 3.359933 2 H s - 13 2.456151 1 Li pz 11 -2.344012 1 Li px - 130 1.098852 7 Li pz 70 -1.036146 5 Li px - 72 0.942045 5 Li pz 128 -0.927218 7 Li px - - Vector 63 Occ=0.000000D+00 E= 1.266395D-01 - MO Center= 9.1D-02, -1.2D+00, 6.6D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 3.756943 1 Li s 53 -3.758791 4 H s - 33 -3.708518 2 H s 94 1.925746 6 Li s - 95 -1.451117 6 Li px 97 -1.418453 6 Li pz - 14 -1.375480 1 Li s 124 1.160134 7 Li px - 68 1.143510 5 Li pz 11 1.011715 1 Li px - - Vector 64 Occ=0.000000D+00 E= 1.341290D-01 - MO Center= -1.6D-01, -1.4D+00, -7.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.969466 2 H s 53 -3.753781 4 H s - 13 -2.556232 1 Li pz 11 2.259993 1 Li px - 69 -1.962439 5 Li s 127 1.868309 7 Li s - 123 -1.073299 7 Li s 130 -0.988922 7 Li pz - 70 0.959890 5 Li px 95 0.950117 6 Li px - - Vector 65 Occ=0.000000D+00 E= 1.380666D-01 - MO Center= -1.1D+00, -1.6D+00, -3.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.802056 4 H s 33 3.018601 2 H s - 10 -2.135643 1 Li s 11 -1.145694 1 Li px - 127 -1.088914 7 Li s 14 1.009537 1 Li s - 145 -0.895705 7 Li dyz 94 -0.865440 6 Li s - 98 -0.844757 6 Li s 84 -0.761872 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.443145D-01 - MO Center= -8.3D-01, -1.4D+00, -7.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.012915 6 Li s 33 -2.215265 2 H s - 53 -2.185184 4 H s 73 -1.504435 5 Li s - 131 -1.486740 7 Li s 98 1.464321 6 Li s - 14 -0.963407 1 Li s 145 -0.678505 7 Li dyz - 84 -0.670065 5 Li dxy 103 -0.627769 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.670373D-01 - MO Center= -4.3D-01, -1.3D+00, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.545198 6 Li s 14 -1.543901 1 Li s - 87 -0.943078 5 Li dyz 73 -0.924491 5 Li s - 142 -0.901578 7 Li dxy 131 -0.888604 7 Li s - 145 0.805418 7 Li dyz 84 0.780136 5 Li dxy - 98 -0.748895 6 Li s 33 0.608509 2 H s - - Vector 68 Occ=0.000000D+00 E= 1.835776D-01 - MO Center= 2.1D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 113 1.053843 6 Li dxy 116 -1.051656 6 Li dyz - 142 0.725658 7 Li dxy 87 -0.675207 5 Li dyz - 33 0.563903 2 H s 53 -0.448784 4 H s - 32 0.413140 2 H s 52 -0.337334 4 H s - 112 -0.312237 6 Li dxx 141 -0.298386 7 Li dxx - - Vector 69 Occ=0.000000D+00 E= 1.984466D-01 - MO Center= -2.3D-01, -1.3D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.289491 6 Li s 53 -2.362544 4 H s - 33 -2.248600 2 H s 69 -1.563428 5 Li s - 127 -1.468031 7 Li s 99 -1.355630 6 Li px - 101 -1.355470 6 Li pz 85 1.162135 5 Li dxz - 102 -1.157055 6 Li s 143 1.132513 7 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.139200D-01 - MO Center= -2.2D-01, -1.5D+00, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 12.063184 4 H s 33 11.937816 2 H s - 98 -8.966275 6 Li s 14 -5.290667 1 Li s - 94 -3.871039 6 Li s 127 -3.381013 7 Li s - 69 -3.314151 5 Li s 6 -2.798718 1 Li s - 65 -2.508519 5 Li s 102 2.514430 6 Li s - - Vector 71 Occ=0.000000D+00 E= 2.251070D-01 - MO Center= 3.8D-01, -1.1D+00, 3.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.057243 6 Li s 14 -4.383353 1 Li s - 53 -3.479885 4 H s 33 -3.428356 2 H s - 131 2.293142 7 Li s 73 2.108225 5 Li s - 52 -1.657036 4 H s 32 -1.609430 2 H s - 94 1.354700 6 Li s 101 -1.303577 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.346113D-01 - MO Center= -3.3D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.751991 7 Li s 73 5.466982 5 Li s - 17 4.224497 1 Li pz 15 -4.140123 1 Li px - 69 2.657037 5 Li s 127 -2.664633 7 Li s - 53 -1.881760 4 H s 33 1.609752 2 H s - 32 1.356051 2 H s 52 -1.356441 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.427425D-01 - MO Center= -8.7D-01, -1.7D+00, -8.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.839949 2 H s 53 -6.841264 4 H s - 131 4.429781 7 Li s 73 -4.241368 5 Li s - 127 -2.952133 7 Li s 69 2.928562 5 Li s - 52 -2.265018 4 H s 32 2.141391 2 H s - 97 -1.768674 6 Li pz 95 1.713223 6 Li px - - Vector 74 Occ=0.000000D+00 E= 2.540548D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.851561 6 Li s 14 -1.645659 1 Li s - 116 -1.126337 6 Li dyz 113 -1.118072 6 Li dxy - 25 -1.088841 1 Li dxy 28 -1.038761 1 Li dyz - 27 -0.845018 1 Li dyy 26 0.787603 1 Li dxz - 115 -0.737032 6 Li dyy 96 0.665233 6 Li py - - Vector 75 Occ=0.000000D+00 E= 2.711264D-01 - MO Center= -9.5D-01, -1.8D+00, -8.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.993561 2 H s 53 -4.306931 4 H s - 32 3.649778 2 H s 52 -2.806617 4 H s - 95 2.039584 6 Li px 124 -1.845459 7 Li px - 123 -1.595591 7 Li s 127 -1.560253 7 Li s - 97 -1.503918 6 Li pz 68 1.349114 5 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.770431D-01 - MO Center= -1.4D-01, -1.2D+00, -9.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.349158 1 Li s 94 5.222199 6 Li s - 33 -5.125252 2 H s 53 -5.089074 4 H s - 52 -4.911618 4 H s 32 -4.848702 2 H s - 102 -3.695651 6 Li s 95 -3.297394 6 Li px - 97 -3.220365 6 Li pz 124 3.174806 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.854776D-01 - MO Center= -7.8D-01, -1.7D+00, -8.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.802357 4 H s 33 7.524436 2 H s - 52 -5.005395 4 H s 32 4.722432 2 H s - 69 2.902782 5 Li s 97 -2.866949 6 Li pz - 95 2.833324 6 Li px 127 -2.809116 7 Li s - 68 2.779215 5 Li pz 124 -2.605818 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.996919D-01 - MO Center= -3.8D-01, -1.3D+00, -3.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.496842 1 Li s 102 -11.179099 6 Li s - 10 -5.536187 1 Li s 6 -4.718557 1 Li s - 9 -3.850081 1 Li pz 7 -3.702163 1 Li px - 97 -3.181446 6 Li pz 94 3.093531 6 Li s - 33 2.968904 2 H s 95 -2.903927 6 Li px - - Vector 79 Occ=0.000000D+00 E= 3.118288D-01 - MO Center= -5.8D-01, -1.5D+00, -6.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.567165 4 H s 33 6.293747 2 H s - 73 -6.020718 5 Li s 131 5.943087 7 Li s - 69 5.712375 5 Li s 127 -5.663145 7 Li s - 65 3.512186 5 Li s 123 -3.402431 7 Li s - 52 -3.321383 4 H s 32 3.289483 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.317618D-01 - MO Center= -4.2D-01, -6.8D-01, -3.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.835211 1 Li s 131 -6.367712 7 Li s - 73 -6.077540 5 Li s 10 -2.856510 1 Li s - 123 2.550889 7 Li s 65 2.494309 5 Li s - 26 1.882152 1 Li dxz 69 1.874937 5 Li s - 127 1.819241 7 Li s 124 1.385763 7 Li px - - Vector 81 Occ=0.000000D+00 E= 3.598284D-01 - MO Center= -3.3D-01, -5.8D-01, -3.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.180706 6 Li s 14 -5.167424 1 Li s - 53 4.619089 4 H s 33 4.563287 2 H s - 98 -2.939963 6 Li s 69 -1.717823 5 Li s - 127 -1.686187 7 Li s 6 1.585807 1 Li s - 103 -1.469499 6 Li px 105 -1.443836 6 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.626613D-01 - MO Center= -2.1D-01, -1.1D+00, -3.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 12.148382 7 Li s 53 7.227606 4 H s - 73 -6.813587 5 Li s 15 4.154507 1 Li px - 17 -4.130443 1 Li pz 33 -3.729675 2 H s - 102 -2.784380 6 Li s 14 -2.768424 1 Li s - 52 2.441651 4 H s 32 -2.262777 2 H s - - Vector 83 Occ=0.000000D+00 E= 3.634911D-01 - MO Center= -3.4D-01, -3.5D-01, -2.3D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.749184 6 Li s 131 -7.513751 7 Li s - 33 5.965591 2 H s 73 3.361964 5 Li s - 14 -3.231463 1 Li s 15 -2.909290 1 Li px - 98 -1.995432 6 Li s 17 1.878868 1 Li pz - 95 1.771572 6 Li px 103 -1.631691 6 Li px - - Vector 84 Occ=0.000000D+00 E= 3.643463D-01 - MO Center= 5.8D-01, 1.4D+00, 2.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 11.749579 5 Li s 102 -11.402472 6 Li s - 33 3.620359 2 H s 53 -3.599336 4 H s - 17 3.268061 1 Li pz 15 -2.097587 1 Li px - 105 2.078870 6 Li pz 76 2.026608 5 Li pz - 10 1.920622 1 Li s 97 -1.881168 6 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.716580D-01 - MO Center= -6.5D-01, -1.5D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.407462 1 Li s 94 -2.494147 6 Li s - 10 2.130636 1 Li s 98 -2.001073 6 Li s - 102 -1.980435 6 Li s 33 1.319444 2 H s - 131 -1.187451 7 Li s 73 -1.112831 5 Li s - 53 1.018742 4 H s 127 -1.014492 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.728134D-01 - MO Center= -9.6D-01, -1.5D+00, -5.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.206329 7 Li py 73 1.165686 5 Li s - 67 1.127591 5 Li py 121 0.868453 7 Li py - 63 -0.803201 5 Li py 131 -0.761956 7 Li s - 129 0.756302 7 Li py 71 -0.697895 5 Li py - 25 -0.509842 1 Li dxy 28 0.511957 1 Li dyz - - Vector 87 Occ=0.000000D+00 E= 3.864516D-01 - MO Center= -6.5D-02, -1.5D+00, -1.1D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.754823 6 Li s 33 -3.245091 2 H s - 131 -2.017672 7 Li s 94 -1.883055 6 Li s - 53 -1.848808 4 H s 73 -1.738784 5 Li s - 112 1.582845 6 Li dxx 115 1.545045 6 Li dyy - 117 1.293503 6 Li dzz 13 1.162692 1 Li pz - - Vector 88 Occ=0.000000D+00 E= 3.893285D-01 - MO Center= -5.3D-01, -1.2D+00, 5.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.272712 4 H s 33 -2.352783 2 H s - 11 -1.086388 1 Li px 102 -1.061337 6 Li s - 117 -0.864147 6 Li dzz 126 -0.740502 7 Li pz - 31 -0.701955 2 H s 141 0.698640 7 Li dxx - 99 -0.665284 6 Li px 13 0.655937 1 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.936715D-01 - MO Center= 6.4D-01, -8.0D-01, 6.6D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.718809 6 Li s 96 -1.367252 6 Li py - 92 1.120150 6 Li py 100 1.065662 6 Li py - 53 0.980453 4 H s 73 -0.798354 5 Li s - 131 -0.685730 7 Li s 97 0.624956 6 Li pz - 33 0.608576 2 H s 104 -0.576275 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.119111D-01 - MO Center= -1.1D+00, -1.7D+00, -1.1D+00, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.664451 1 Li py 12 -1.209232 1 Li py - 4 -1.161442 1 Li py 33 0.837038 2 H s - 16 0.777490 1 Li py 53 0.778031 4 H s - 98 -0.653931 6 Li s 94 -0.406775 6 Li s - 102 0.384893 6 Li s 133 -0.385947 7 Li py - - Vector 91 Occ=0.000000D+00 E= 4.151784D-01 - MO Center= -6.8D-02, -1.3D+00, -1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.498300 4 H s 33 4.979542 2 H s - 98 -3.039794 6 Li s 97 2.791533 6 Li pz - 95 2.577709 6 Li px 68 -2.057677 5 Li pz - 117 -2.055828 6 Li dzz 9 2.006874 1 Li pz - 7 1.991265 1 Li px 88 -1.987265 5 Li dzz - - Vector 92 Occ=0.000000D+00 E= 4.235602D-01 - MO Center= -3.0D-01, -1.3D+00, -1.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.387086 2 H s 53 -4.604815 4 H s - 95 3.057237 6 Li px 32 3.020665 2 H s - 97 -2.981814 6 Li pz 52 -2.656873 4 H s - 73 -2.394025 5 Li s 131 2.236034 7 Li s - 127 -2.139051 7 Li s 69 2.051457 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.457095D-01 - MO Center= -6.7D-01, -1.2D+00, -6.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.496215 4 H s 33 5.534239 2 H s - 26 -5.078110 1 Li dxz 98 -4.221319 6 Li s - 68 -3.194416 5 Li pz 124 -3.081493 7 Li px - 52 2.718491 4 H s 88 -2.686607 5 Li dzz - 141 -2.624802 7 Li dxx 146 -2.508835 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.590223D-01 - MO Center= 8.0D-01, 4.0D+00, 8.1D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.342212 7 Li s 73 1.261567 5 Li s - 9 -0.920706 1 Li pz 32 0.902241 2 H s - 7 0.826078 1 Li px 52 -0.720785 4 H s - 33 0.538774 2 H s 13 0.528860 1 Li pz - 11 -0.518086 1 Li px 47 -0.399730 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.702032D-01 - MO Center= -8.5D-01, -1.5D+00, -9.1D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.499650 7 Li s 73 6.336135 5 Li s - 32 -5.173748 2 H s 33 -4.929231 2 H s - 52 4.843618 4 H s 127 4.721636 7 Li s - 69 -4.447821 5 Li s 53 4.328022 4 H s - 7 -4.104868 1 Li px 9 3.997651 1 Li pz - - Vector 96 Occ=0.000000D+00 E= 4.864686D-01 - MO Center= -5.2D-01, -9.0D-01, -4.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.603651 1 Li dzz 24 3.466513 1 Li dxx - 9 2.888754 1 Li pz 97 2.729146 6 Li pz - 95 2.384074 6 Li px 7 2.334930 1 Li px - 102 2.099234 6 Li s 117 -2.086955 6 Li dzz - 6 -1.983015 1 Li s 112 -1.968690 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.056449D-01 - MO Center= 6.5D-01, 3.0D+00, 7.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 7.016180 6 Li s 53 -5.418301 4 H s - 33 -5.157916 2 H s 94 2.075913 6 Li s - 99 -1.822448 6 Li px 101 -1.774125 6 Li pz - 10 -1.718026 1 Li s 124 1.586554 7 Li px - 68 1.557512 5 Li pz 141 1.381508 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.751 0.888 0.711 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.940 0.777 0.895 0.986 0.955 0.946 0.894 0.784 0.785 0.738 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 24 29 30 - overlap 0.583 0.691 0.599 0.708 0.650 0.916 0.760 0.589 0.775 0.516 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 36 34 38 39 35 37 40 - overlap 0.810 0.655 0.907 0.697 0.631 0.843 0.757 0.901 0.856 0.963 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 46 44 47 48 49 51 - overlap 0.907 0.929 0.892 0.799 0.855 0.696 0.719 0.834 0.933 0.890 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 52 53 54 56 55 57 57 58 60 - overlap 0.949 0.831 0.824 0.944 0.912 0.959 0.713 0.662 0.974 0.841 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.754 0.760 0.950 0.970 0.936 0.966 0.993 0.995 0.955 0.950 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.980 0.817 0.817 0.984 0.968 0.957 0.933 0.953 0.944 0.900 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 84 81 85 82 83 87 88 89 86 91 - overlap 0.647 0.621 0.887 0.736 0.615 0.866 0.973 0.722 0.933 0.785 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.989 0.750 0.746 0.997 0.997 0.993 0.994 0.940 0.956 0.899 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.998 0.999 1.000 0.999 0.998 0.994 0.996 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.961 0.879 0.877 0.889 0.687 0.769 0.813 0.710 0.872 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 123 124 122 126 127 128 129 130 - overlap 0.703 0.698 0.805 0.940 0.950 0.733 0.986 0.987 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.928 0.875 0.940 0.984 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.997 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7549 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.59972691 y = -1.94996206 z = -0.60360521 - - moments of inertia (a.u.) - ------------------ - 612.037305113310 -80.672515258944 216.812317271398 - -80.672515258944 728.550351581511 -79.565248181804 - 216.812317271398 -79.565248181804 605.419029142233 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.305935 4.919990 1.762277 -6.376333 - 1 0 1 0 -2.068032 10.759112 7.114185 -19.941329 - 1 0 0 1 0.206421 4.828800 1.790098 -6.412478 - - 2 2 0 0 3.661704 -95.570280 -68.553276 167.785261 - 2 1 1 0 0.267218 -39.150155 -27.613248 67.030621 - 2 1 0 1 -18.047542 36.311080 34.775193 -89.133815 - 2 0 2 0 -11.360419 -137.236460 -117.854646 243.730687 - 2 0 1 1 0.539012 -38.739288 -27.622849 66.901149 - 2 0 0 2 4.576046 -96.509705 -69.989775 171.075526 - NWChem DFT Gradient Module @@ -217294,26 +333670,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.129542 -3.485187 -2.082308 -0.000174 -0.000123 0.000071 - 2 h -2.137971 -2.433022 2.057362 0.000182 -0.000037 -0.000016 - 3 h 1.145492 8.219526 1.173564 -0.000134 -0.000121 -0.000136 - 4 h 2.017668 -2.389455 -2.210232 0.000003 0.000146 0.000242 - 5 li 3.053796 -2.794601 -5.922875 0.000179 0.000009 -0.000329 - 6 li 1.709338 -1.548382 1.674345 -0.000139 -0.000098 0.000015 - 7 li -5.845140 -2.813529 3.097236 -0.000049 0.000101 0.000019 - 8 h 2.233123 8.586718 2.267633 0.000133 0.000123 0.000134 + 1 li -2.147055 -2.972052 -2.140633 -0.000188 -0.000074 0.000151 + 2 h -2.078684 -2.639260 2.095941 0.000163 0.000027 -0.000226 + 3 h 0.954385 8.529407 0.989925 -0.000315 -0.000072 -0.000319 + 4 h 2.129964 -2.609535 -2.110621 0.000213 0.000075 0.000096 + 5 li 3.029737 -2.636583 -5.884834 -0.000037 0.000021 -0.000257 + 6 li 1.869933 -2.381478 1.868998 -0.000377 -0.000111 0.000309 + 7 li -5.781818 -2.666382 3.134740 0.000235 0.000049 -0.000063 + 8 h 2.070302 8.717952 2.101208 0.000307 0.000084 0.000309 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.22 | + | CPU | 0.00 | 0.22 | ---------------------------------------- - | WALL | 0.01 | 4.23 | + | WALL | 0.00 | 0.22 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -29.70895418 -5.0D-05 0.00033 0.00014 0.05741 0.13869 3220.4 +@ 49 -29.70891279 -3.7D-05 0.00038 0.00020 0.04759 0.10850 230.3 ok ok @@ -217348,9 +333724,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -217374,7 +333750,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -217386,1956 +333762,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3152.6 - Time prior to 1st pass: 3152.6 + Time after variat. SCF: 230.5 + Time prior to 1st pass: 230.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089213205 -4.53D+01 1.84D-04 3.62D-05 3156.2 - 8.08D-05 3.48D-05 - d= 0,ls=0.0,diis 2 -29.7089647009 -4.34D-05 1.77D-04 2.91D-06 3159.6 - 3.55D-05 1.73D-06 - d= 0,ls=0.0,diis 3 -29.7089322272 3.25D-05 2.12D-04 1.25D-05 3163.1 - 1.69D-05 4.12D-06 - d= 0,ls=0.0,diis 4 -29.7089549844 -2.28D-05 8.43D-05 5.12D-06 3166.6 - 9.29D-06 1.74D-06 - d= 0,ls=0.0,diis 5 -29.7089701771 -1.52D-05 1.15D-05 5.66D-08 3170.1 - 2.69D-06 2.08D-08 - d= 0,ls=0.0,diis 6 -29.7089703109 -1.34D-07 3.41D-06 9.66D-09 3173.6 - 1.29D-06 6.65D-09 + d= 0,ls=0.0,diis 1 -29.7089140080 -4.52D+01 8.61D-05 6.22D-06 230.7 + 4.76D-05 6.37D-06 + d= 0,ls=0.0,diis 2 -29.7089198913 -5.88D-06 1.21D-04 9.87D-07 230.9 + 1.67D-05 5.32D-07 + d= 0,ls=0.0,diis 3 -29.7089129425 6.95D-06 1.11D-04 2.94D-06 231.1 + 9.33D-06 1.07D-06 + d= 0,ls=0.0,diis 4 -29.7089160759 -3.13D-06 5.22D-05 1.88D-06 231.3 + 5.27D-06 6.52D-07 + d= 0,ls=0.0,diis 5 -29.7089216461 -5.57D-06 5.85D-06 1.27D-08 231.5 + 1.41D-06 4.26D-09 + d= 0,ls=0.0,diis 6 -29.7089216659 -1.98D-08 4.98D-06 3.48D-09 231.7 + 6.61D-07 1.07D-09 - Total DFT energy = -29.708970310850 - One electron energy = -69.934406064365 - Coulomb energy = 30.490974715313 - Exchange-Corr. energy = -5.829639595606 - Nuclear repulsion energy = 15.564100633807 + Total DFT energy = -29.708921665947 + One electron energy = -69.860590939082 + Coulomb energy = 30.458827975276 + Exchange-Corr. energy = -5.830016794497 + Nuclear repulsion energy = 15.522858092355 - Numeric. integr. density = 15.000001499396 + Numeric. integr. density = 14.999998952206 - Total iterative time = 21.0s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782417D+00 - MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782139D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587478 5 Li s 61 0.434797 5 Li s + 118 0.587460 7 Li s 119 0.434927 7 Li s + 123 0.087512 7 Li s 131 -0.062611 7 Li s + 33 0.051801 2 H s 141 -0.043814 7 Li dxx + 146 -0.038958 7 Li dzz 144 -0.036572 7 Li dyy + 98 -0.027652 6 Li s 32 0.025835 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780969D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781318D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587477 7 Li s 119 0.434975 7 Li s + 60 0.587465 5 Li s 61 0.435012 5 Li s + 65 0.087341 5 Li s 73 -0.061121 5 Li s + 53 0.049547 4 H s 88 -0.043892 5 Li dzz + 83 -0.038724 5 Li dxx 86 -0.036312 5 Li dyy + 98 -0.027333 6 Li s 52 0.025861 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772140D+00 - MO Center= 8.9D-01, -7.8D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772181D+00 + MO Center= 9.9D-01, -1.3D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587480 6 Li s 90 0.434302 6 Li s + 89 0.587485 6 Li s 90 0.434254 6 Li s + 94 0.074521 6 Li s 33 0.046391 2 H s + 112 -0.044907 6 Li dxx 117 -0.044917 6 Li dzz + 53 0.044644 4 H s 115 -0.037026 6 Li dyy + 102 -0.032573 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751924D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751997D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588279 1 Li s 2 0.429680 1 Li s + 1 0.588281 1 Li s 2 0.429705 1 Li s + 6 0.118002 1 Li s 29 -0.054161 1 Li dzz + 24 -0.053860 1 Li dxx 27 -0.045348 1 Li dyy + 14 -0.036020 1 Li s 98 -0.026247 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.420183D-01 - MO Center= 9.1D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.369703D-01 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246383 3 H s 148 0.247049 8 H s - 102 0.216017 6 Li s 42 0.199926 3 H s - 40 0.182377 3 H s 147 0.181739 8 H s - 149 0.178900 8 H s + 41 0.247038 3 H s 148 0.247458 8 H s + 42 0.192468 3 H s 40 0.182219 3 H s + 149 0.182859 8 H s 147 0.181907 8 H s + 102 0.137796 6 Li s 73 -0.065339 5 Li s + 131 -0.063841 7 Li s 98 0.053235 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918487D-01 - MO Center= -1.0D-01, -1.3D+00, -1.1D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.920000D-01 + MO Center= -1.5D-01, -1.4D+00, 2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312810 2 H s 52 0.309594 4 H s - 94 0.235247 6 Li s 6 0.188544 1 Li s - 31 0.166121 2 H s 51 0.166308 4 H s + 32 0.325692 2 H s 52 0.296541 4 H s + 94 0.231605 6 Li s 6 0.189449 1 Li s + 31 0.174522 2 H s 51 0.157824 4 H s + 102 -0.120204 6 Li s 30 0.119514 2 H s + 50 0.108497 4 H s 123 0.100493 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.650694D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652421D-01 + MO Center= 2.5D-02, -1.4D+00, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.329188 2 H s 52 -0.326292 4 H s - 31 0.186255 2 H s 51 -0.185877 4 H s - 131 -0.154158 7 Li s + 52 -0.339806 4 H s 32 0.312885 2 H s + 51 -0.192897 4 H s 31 0.179137 2 H s + 73 0.155060 5 Li s 131 -0.155367 7 Li s + 65 -0.148961 5 Li s 123 0.141181 7 Li s + 50 -0.127006 4 H s 30 0.117443 2 H s - Vector 8 Occ=1.000000D+00 E=-1.610774D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.612634D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.289380 6 Li s 10 -0.260543 1 Li s - 123 -0.231834 7 Li s 65 -0.230426 5 Li s - 6 -0.225205 1 Li s 69 -0.220289 5 Li s - 127 -0.216512 7 Li s 98 0.168679 6 Li s + 102 -0.279475 6 Li s 10 0.257353 1 Li s + 123 0.231976 7 Li s 65 0.229011 5 Li s + 6 0.226702 1 Li s 127 0.222406 7 Li s + 69 0.211928 5 Li s 98 -0.164179 6 Li s + 7 -0.156394 1 Li px 9 -0.154164 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471445D-01 - MO Center= -1.2D+00, -1.8D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471689D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.331151 5 Li s 73 0.318605 5 Li s - 123 -0.305950 7 Li s 131 -0.307239 7 Li s - 69 0.240250 5 Li s 127 -0.205761 7 Li s - 68 -0.178536 5 Li pz 124 0.169897 7 Li px - 53 -0.161551 4 H s 13 -0.150245 1 Li pz + 123 -0.329307 7 Li s 131 -0.310114 7 Li s + 65 0.307867 5 Li s 73 0.291705 5 Li s + 127 -0.236527 7 Li s 69 0.208535 5 Li s + 124 0.183578 7 Li px 68 -0.174106 5 Li pz + 33 0.167302 2 H s 53 -0.151851 4 H s - Vector 10 Occ=0.000000D+00 E=-1.323043D-01 - MO Center= 1.4D-01, -1.2D+00, 2.4D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325783D-01 + MO Center= 3.0D-01, -1.3D+00, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.192110 1 Li s 102 -0.539440 6 Li s - 98 -0.509590 6 Li s 131 -0.423903 7 Li s - 73 -0.411427 5 Li s 127 -0.390431 7 Li s - 10 0.379301 1 Li s 69 -0.369190 5 Li s - 6 0.267522 1 Li s 94 -0.241216 6 Li s + 14 1.204292 1 Li s 102 -0.591996 6 Li s + 98 -0.540391 6 Li s 73 -0.402822 5 Li s + 10 0.391664 1 Li s 131 -0.393612 7 Li s + 69 -0.384187 5 Li s 127 -0.378029 7 Li s + 6 0.256548 1 Li s 94 -0.222633 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208410D-01 - MO Center= -2.1D-01, -1.9D+00, -2.8D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207015D-01 + MO Center= -3.6D-01, -1.9D+00, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.596706 6 Li s 102 0.413400 6 Li s - 53 -0.289325 4 H s 33 -0.267760 2 H s - 73 -0.251618 5 Li s 100 -0.249356 6 Li py - 131 -0.244552 7 Li s 43 -0.171199 3 H s - 8 -0.168958 1 Li py 71 -0.151527 5 Li py + 98 0.521550 6 Li s 14 0.313260 1 Li s + 102 0.302973 6 Li s 73 -0.295323 5 Li s + 33 -0.275042 2 H s 53 -0.273157 4 H s + 131 -0.265393 7 Li s 100 -0.258313 6 Li py + 129 -0.164285 7 Li py 125 -0.161040 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.169834D-01 - MO Center= 3.1D-01, -6.9D-01, 3.9D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177253D-01 + MO Center= 5.3D-01, -9.8D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.338064 6 Li s 131 -0.558169 7 Li s - 73 -0.442397 5 Li s 98 0.349932 6 Li s - 94 0.306169 6 Li s 10 0.274721 1 Li s - 53 -0.234183 4 H s 99 0.233699 6 Li px - 101 0.207620 6 Li pz 33 -0.205513 2 H s + 102 1.461540 6 Li s 73 -0.621230 5 Li s + 131 -0.465692 7 Li s 98 0.429779 6 Li s + 33 -0.263859 2 H s 94 0.252598 6 Li s + 101 0.232722 6 Li pz 10 0.220549 1 Li s + 14 -0.221163 1 Li s 103 -0.190443 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.138723D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.139981D-01 + MO Center= 2.6D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.648905 7 Li s 73 1.622518 5 Li s - 17 0.709744 1 Li pz 15 -0.694540 1 Li px - 33 0.410078 2 H s 53 -0.379599 4 H s - 70 0.334643 5 Li px 101 -0.333028 6 Li pz - 130 -0.327962 7 Li pz 99 0.312556 6 Li px + 131 -1.659943 7 Li s 73 1.583516 5 Li s + 15 -0.680359 1 Li px 17 0.677321 1 Li pz + 53 -0.431276 4 H s 33 0.379324 2 H s + 130 -0.350062 7 Li pz 70 0.340288 5 Li px + 99 0.334379 6 Li px 101 -0.304431 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.839883D-02 - MO Center= -7.9D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.836181D-02 + MO Center= -7.5D-01, -1.5D+00, -8.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.399625 5 Li py 131 -0.398011 7 Li s - 129 -0.394736 7 Li py 73 0.371741 5 Li s - 67 0.202268 5 Li py 125 -0.201434 7 Li py - 17 0.192740 1 Li pz 15 -0.190280 1 Li px - 75 0.189577 5 Li py 133 -0.185314 7 Li py + 73 0.429626 5 Li s 131 -0.426346 7 Li s + 71 0.422875 5 Li py 129 -0.422641 7 Li py + 133 -0.212536 7 Li py 67 0.209707 5 Li py + 125 -0.208822 7 Li py 75 0.205609 5 Li py + 15 -0.186538 1 Li px 17 0.186165 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.541872D-02 - MO Center= 3.7D-01, -5.5D-01, 2.7D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.653197D-02 + MO Center= 7.8D-01, -1.0D+00, 7.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.021317 1 Li s 53 -1.000948 4 H s - 33 -0.953621 2 H s 10 -0.696736 1 Li s - 43 0.681787 3 H s 100 -0.669455 6 Li py - 150 -0.587795 8 H s 102 -0.570448 6 Li s - 98 0.534652 6 Li s 99 -0.473004 6 Li px + 14 2.293948 1 Li s 102 -2.007044 6 Li s + 100 -0.915131 6 Li py 98 0.792509 6 Li s + 104 -0.674057 6 Li py 53 -0.619727 4 H s + 33 -0.612719 2 H s 43 0.544174 3 H s + 150 -0.507065 8 H s 12 0.423300 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.396701D-02 - MO Center= 6.4D-01, -7.4D-01, 6.0D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.397858D-02 + MO Center= 3.0D-01, -9.6D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.971567 1 Li s 131 -1.130687 7 Li s - 98 1.095250 6 Li s 73 -1.081454 5 Li s - 102 -0.992330 6 Li s 100 -0.828721 6 Li py - 104 -0.604187 6 Li py 16 0.560786 1 Li py - 12 0.457626 1 Li py 10 -0.399892 1 Li s + 14 1.681157 1 Li s 73 -1.201012 5 Li s + 131 -1.204063 7 Li s 33 0.658295 2 H s + 53 0.586100 4 H s 128 -0.503643 7 Li px + 72 -0.475753 5 Li pz 132 -0.419700 7 Li px + 76 -0.407259 5 Li pz 70 -0.345056 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.874201D-02 - MO Center= 6.0D-01, -7.8D-01, 8.2D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.836185D-02 + MO Center= 8.3D-01, -1.2D+00, 7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.333337 5 Li s 131 -2.133259 7 Li s - 33 -1.748752 2 H s 53 1.705025 4 H s - 15 -1.078829 1 Li px 17 0.884601 1 Li pz - 101 0.741279 6 Li pz 103 -0.724242 6 Li px - 99 -0.699197 6 Li px 105 0.687822 6 Li pz + 73 2.304732 5 Li s 131 -2.151385 7 Li s + 33 -1.784919 2 H s 53 1.790115 4 H s + 15 -1.070912 1 Li px 17 1.069525 1 Li pz + 101 0.744773 6 Li pz 99 -0.716997 6 Li px + 105 0.627079 6 Li pz 103 -0.592279 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.777608D-02 - MO Center= -4.8D-01, -8.0D-01, -7.6D-01, r^2= 4.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.643169D-02 + MO Center= -1.5D+00, -8.3D-01, -1.5D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.980139 1 Li s 102 -3.005965 6 Li s - 131 -1.879067 7 Li s 17 1.281675 1 Li pz - 73 -1.158234 5 Li s 15 0.999277 1 Li px - 10 -0.935116 1 Li s 43 0.658762 3 H s - 69 -0.613505 5 Li s 150 -0.589685 8 H s + 14 7.773160 1 Li s 102 -4.174739 6 Li s + 15 1.390630 1 Li px 17 1.273970 1 Li pz + 73 -1.221390 5 Li s 10 -1.011547 1 Li s + 131 -0.904033 7 Li s 127 -0.745542 7 Li s + 69 -0.712291 5 Li s 103 0.485398 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.210495D-02 - MO Center= 4.9D-01, 7.1D-01, 5.3D-01, r^2= 4.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.163576D-02 + MO Center= -2.9D-01, -1.1D+00, -2.0D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.479131 6 Li s 73 -1.489596 5 Li s - 131 -1.457545 7 Li s 98 -1.381832 6 Li s - 150 0.604214 8 H s 53 0.565252 4 H s - 33 0.550825 2 H s 76 -0.502927 5 Li pz - 132 -0.498682 7 Li px 43 -0.428095 3 H s + 102 4.337586 6 Li s 73 -1.556235 5 Li s + 131 -1.488772 7 Li s 14 -1.183714 1 Li s + 98 -0.986413 6 Li s 103 -0.614765 6 Li px + 105 -0.593863 6 Li pz 133 0.512434 7 Li py + 75 0.496311 5 Li py 12 -0.484922 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.064030D-02 - MO Center= -9.8D-01, -1.9D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.950873D-02 + MO Center= -6.9D-01, -1.8D+00, -6.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.583181 6 Li s 73 -2.195861 5 Li s - 131 -1.672316 7 Li s 10 -1.104717 1 Li s - 69 0.908514 5 Li s 150 -0.899801 8 H s - 43 0.883330 3 H s 127 0.808292 7 Li s - 105 -0.768374 6 Li pz 98 0.745898 6 Li s + 14 3.970568 1 Li s 73 -3.282708 5 Li s + 131 -3.158246 7 Li s 102 2.889010 6 Li s + 10 -1.030353 1 Li s 33 -0.882589 2 H s + 15 0.873828 1 Li px 53 -0.862120 4 H s + 17 0.787498 1 Li pz 76 -0.624879 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.914494D-02 - MO Center= -4.1D-02, -1.6D+00, -9.4D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.795706D-02 + MO Center= 8.9D-03, -1.1D+00, 1.7D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.067110 1 Li s 131 -2.550070 7 Li s - 73 -2.350343 5 Li s 17 0.944666 1 Li pz - 15 0.879778 1 Li px 98 -0.800004 6 Li s - 75 -0.561954 5 Li py 133 -0.559759 7 Li py - 12 0.546675 1 Li py 16 0.508193 1 Li py + 14 3.629135 1 Li s 102 -2.691577 6 Li s + 131 -2.343932 7 Li s 10 -1.601824 1 Li s + 98 1.417246 6 Li s 127 1.015546 7 Li s + 17 0.943400 1 Li pz 33 -0.802737 2 H s + 150 -0.720194 8 H s 43 0.704758 3 H s - Vector 22 Occ=0.000000D+00 E=-6.678624D-02 - MO Center= -2.4D+00, -1.9D+00, -2.0D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.678180D-02 + MO Center= -1.5D+00, -1.2D+00, -2.9D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.715360 7 Li s 73 6.454094 5 Li s - 17 2.031323 1 Li pz 15 -1.953369 1 Li px - 134 1.017188 7 Li pz 127 1.004960 7 Li s - 74 -0.986856 5 Li px 69 -0.943766 5 Li s - 132 -0.525942 7 Li px 103 -0.515126 6 Li px + 73 7.175963 5 Li s 131 -7.020774 7 Li s + 15 -2.201552 1 Li px 17 2.082481 1 Li pz + 74 -1.123255 5 Li px 134 1.097617 7 Li pz + 69 -1.068228 5 Li s 127 0.796316 7 Li s + 132 -0.643214 7 Li px 53 0.593539 4 H s - Vector 23 Occ=0.000000D+00 E=-6.414391D-02 - MO Center= -1.4D+00, -2.1D+00, -1.4D+00, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-6.412088D-02 + MO Center= -1.4D+00, -4.2D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.264834 1 Li py 98 -1.386515 6 Li s - 133 -0.895271 7 Li py 75 -0.877543 5 Li py - 53 0.850323 4 H s 33 0.835031 2 H s - 14 -0.744222 1 Li s 15 -0.645725 1 Li px - 43 0.617568 3 H s 71 -0.551921 5 Li py + 14 3.350615 1 Li s 102 -2.944913 6 Li s + 16 2.408626 1 Li py 98 -2.045788 6 Li s + 33 0.978384 2 H s 53 0.940826 4 H s + 75 -0.905237 5 Li py 133 -0.887580 7 Li py + 43 0.743490 3 H s 150 -0.619202 8 H s - Vector 24 Occ=0.000000D+00 E=-6.181102D-02 - MO Center= -4.2D-01, -1.4D+00, -7.0D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.184387D-02 + MO Center= -7.2D-01, -1.3D+00, -2.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.564394 7 Li s 73 5.128466 5 Li s - 17 1.638375 1 Li pz 105 1.546151 6 Li pz - 103 -1.482777 6 Li px 15 -1.384493 1 Li px - 132 -1.252520 7 Li px 76 1.113698 5 Li pz - 11 1.054785 1 Li px 13 -1.003273 1 Li pz + 73 6.167909 5 Li s 131 -6.127421 7 Li s + 15 -1.957665 1 Li px 17 1.767663 1 Li pz + 103 -1.528355 6 Li px 105 1.507162 6 Li pz + 76 1.327834 5 Li pz 132 -1.313193 7 Li px + 13 -1.050629 1 Li pz 11 0.994060 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.067505D-02 - MO Center= -2.5D+00, -1.9D+00, -2.0D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.008915D-02 + MO Center= -2.0D+00, -1.7D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.914633 1 Li s 10 2.055951 1 Li s - 102 -1.695541 6 Li s 15 1.331151 1 Li px - 17 1.237312 1 Li pz 73 -0.969018 5 Li s - 127 -0.898255 7 Li s 76 -0.847911 5 Li pz - 69 -0.823668 5 Li s 132 -0.674434 7 Li px + 14 4.953567 1 Li s 102 -3.789847 6 Li s + 17 1.843054 1 Li pz 10 1.766068 1 Li s + 15 1.614972 1 Li px 131 -1.129075 7 Li s + 69 -0.869610 5 Li s 98 0.855648 6 Li s + 132 -0.778193 7 Li px 127 -0.758733 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.549389D-02 - MO Center= -5.8D-01, -2.0D+00, -7.0D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.540632D-02 + MO Center= -7.0D-01, -1.6D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.034294 5 Li py 133 -0.976073 7 Li py - 103 0.423549 6 Li px 74 -0.415898 5 Li px - 76 -0.416503 5 Li pz 132 0.408788 7 Li px - 134 0.402754 7 Li pz 127 0.391565 7 Li s - 105 -0.385964 6 Li pz 69 -0.356786 5 Li s + 73 1.940749 5 Li s 131 -1.816343 7 Li s + 75 1.133083 5 Li py 133 -1.110466 7 Li py + 102 -0.898877 6 Li s 14 0.779542 1 Li s + 17 0.722316 1 Li pz 134 0.509706 7 Li pz + 74 -0.500054 5 Li px 15 -0.479952 1 Li px - Vector 27 Occ=0.000000D+00 E=-5.203278D-02 - MO Center= 1.9D+00, 5.1D-01, 1.9D+00, r^2= 4.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.452551D-02 + MO Center= 1.7D+00, 5.9D-01, 1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.661514 6 Li s 131 -3.625185 7 Li s - 73 -1.987813 5 Li s 150 1.788362 8 H s - 103 -1.752131 6 Li px 43 -1.524317 3 H s - 98 1.398905 6 Li s 105 -1.283425 6 Li pz - 100 -1.106519 6 Li py 104 1.040179 6 Li py + 102 18.534677 6 Li s 14 -14.638597 1 Li s + 105 -3.517187 6 Li pz 103 -3.369190 6 Li px + 98 3.279192 6 Li s 17 -2.487736 1 Li pz + 10 -2.466442 1 Li s 73 -2.394234 5 Li s + 15 -2.342405 1 Li px 150 2.096032 8 H s - Vector 28 Occ=0.000000D+00 E=-5.182973D-02 - MO Center= 9.9D-02, -9.3D-01, 2.0D-01, r^2= 6.9D+01 + Vector 28 Occ=0.000000D+00 E=-5.166524D-02 + MO Center= 2.2D-01, -1.5D+00, 1.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.523339 5 Li s 131 -13.094828 7 Li s - 105 3.784858 6 Li pz 76 3.656178 5 Li pz - 132 -3.585988 7 Li px 103 -3.524779 6 Li px - 127 -2.341951 7 Li s 69 2.304806 5 Li s - 74 -1.802548 5 Li px 134 1.720006 7 Li pz + 131 -12.663195 7 Li s 73 11.933992 5 Li s + 103 -3.603915 6 Li px 132 -3.616862 7 Li px + 76 3.497512 5 Li pz 105 3.424961 6 Li pz + 127 -2.511271 7 Li s 69 2.472720 5 Li s + 11 -1.783809 1 Li px 13 1.783439 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.526882D-02 - MO Center= -1.7D+00, -1.6D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.557069D-02 + MO Center= 1.9D-02, -1.8D+00, 2.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.650933 1 Li s 102 -35.680033 6 Li s - 15 6.437955 1 Li px 17 6.213515 1 Li pz - 103 5.649146 6 Li px 105 5.503434 6 Li pz - 73 -5.470124 5 Li s 131 -5.309014 7 Li s - 16 4.442375 1 Li py 10 2.592149 1 Li s + 14 28.522973 1 Li s 102 -22.897957 6 Li s + 98 -4.298985 6 Li s 17 4.062126 1 Li pz + 15 3.575502 1 Li px 103 3.577840 6 Li px + 105 3.456128 6 Li pz 131 -3.094035 7 Li s + 10 2.630529 1 Li s 104 2.576921 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.323270D-02 - MO Center= -1.2D+00, -1.4D+00, -1.3D+00, r^2= 7.1D+01 + Vector 30 Occ=0.000000D+00 E=-4.250559D-02 + MO Center= -1.5D+00, -1.7D+00, -1.4D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.159220 1 Li s 102 -12.306584 6 Li s - 73 -11.595878 5 Li s 131 -11.360505 7 Li s - 74 3.654368 5 Li px 134 3.591328 7 Li pz - 10 2.612913 1 Li s 105 1.984355 6 Li pz - 103 1.884925 6 Li px 104 1.423022 6 Li py + 14 25.615264 1 Li s 131 -13.933529 7 Li s + 73 -10.838972 5 Li s 134 3.852812 7 Li pz + 74 3.388729 5 Li px 10 1.496205 1 Li s + 98 1.495294 6 Li s 132 -1.181902 7 Li px + 102 -0.993486 6 Li s 15 -0.987952 1 Li px - Vector 31 Occ=0.000000D+00 E=-4.053190D-02 - MO Center= 5.9D-01, -1.4D+00, 5.9D-01, r^2= 5.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.025918D-02 + MO Center= 3.9D-01, -1.1D+00, 4.5D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.212137 6 Li s 14 -19.395214 1 Li s - 98 5.752295 6 Li s 15 -4.155083 1 Li px - 131 -4.144494 7 Li s 17 -4.018599 1 Li pz - 103 -4.021727 6 Li px 73 -3.953703 5 Li s - 105 -3.913427 6 Li pz 104 -3.592048 6 Li py + 14 34.705497 1 Li s 131 -14.996185 7 Li s + 73 -12.197374 5 Li s 102 -7.605246 6 Li s + 17 5.284511 1 Li pz 15 4.116330 1 Li px + 132 -3.880507 7 Li px 76 -3.545932 5 Li pz + 10 2.874723 1 Li s 105 2.071246 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.987149D-02 - MO Center= 3.4D-01, -5.6D-01, 1.0D-01, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.575903D-02 + MO Center= -8.5D-01, -1.4D+00, -9.1D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.534714 1 Li s 73 -12.982441 5 Li s - 131 -12.937369 7 Li s 102 12.008043 6 Li s - 76 -3.836170 5 Li pz 132 -3.752775 7 Li px - 10 2.164207 1 Li s 134 1.235132 7 Li pz - 74 1.124833 5 Li px 43 1.114912 3 H s + 14 15.824644 1 Li s 102 -11.543860 6 Li s + 16 -3.240588 1 Li py 131 -3.208121 7 Li s + 17 2.872079 1 Li pz 133 2.580383 7 Li py + 75 2.560502 5 Li py 15 1.719186 1 Li px + 103 1.724655 6 Li px 105 1.709676 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.602564D-02 - MO Center= -7.3D-01, -1.9D+00, -6.5D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.471887D-02 + MO Center= -1.8D+00, -1.8D-01, -1.3D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.557791 1 Li s 73 -7.020151 5 Li s - 16 -3.463875 1 Li py 15 2.678645 1 Li px - 75 2.434436 5 Li py 133 2.362341 7 Li py - 131 -2.161299 7 Li s 76 -1.829109 5 Li pz - 132 -1.319409 7 Li px 12 1.043283 1 Li py + 102 30.581695 6 Li s 14 -27.625370 1 Li s + 131 -10.917487 7 Li s 15 -8.402023 1 Li px + 73 7.138670 5 Li s 103 -4.864938 6 Li px + 105 -3.724636 6 Li pz 98 3.323715 6 Li s + 16 -2.850989 1 Li py 43 2.478054 3 H s - Vector 34 Occ=0.000000D+00 E=-3.509458D-02 - MO Center= -8.5D-01, -1.9D+00, -7.7D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-3.463447D-02 + MO Center= -1.8D+00, -1.8D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -77.558929 7 Li s 73 74.328167 5 Li s - 17 35.003961 1 Li pz 15 -34.148008 1 Li px - 134 12.084654 7 Li pz 74 -11.556962 5 Li px - 132 -8.714160 7 Li px 76 8.456912 5 Li pz - 105 4.012477 6 Li pz 103 -3.836106 6 Li px + 73 80.144702 5 Li s 131 -78.434839 7 Li s + 17 36.408033 1 Li pz 15 -34.766537 1 Li px + 74 -12.642170 5 Li px 134 12.689416 7 Li pz + 76 9.615755 5 Li pz 132 -8.876716 7 Li px + 105 4.270103 6 Li pz 103 -3.343625 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.444017D-02 - MO Center= 4.9D-02, -1.3D+00, 1.2D-01, r^2= 7.1D+01 + Vector 35 Occ=0.000000D+00 E=-3.385870D-02 + MO Center= 1.4D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.258515 7 Li s 73 29.895886 5 Li s - 17 13.533151 1 Li pz 15 -13.207630 1 Li px - 134 5.552901 7 Li pz 74 -5.316072 5 Li px - 132 -4.644108 7 Li px 76 4.558113 5 Li pz - 53 2.428229 4 H s 33 -2.254962 2 H s + 73 5.538440 5 Li s 131 -4.723753 7 Li s + 15 -3.032103 1 Li px 17 2.922965 1 Li pz + 33 2.512212 2 H s 53 -2.374564 4 H s + 13 -1.674114 1 Li pz 11 1.625690 1 Li px + 14 -1.518465 1 Li s 103 -1.519682 6 Li px - Vector 36 Occ=0.000000D+00 E=-3.222446D-02 - MO Center= -8.0D-01, -1.7D+00, -9.5D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.140242D-02 + MO Center= -9.9D-01, -1.5D+00, -5.8D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.994274 1 Li s 73 -29.208836 5 Li s - 131 -28.539468 7 Li s 102 20.373870 6 Li s - 74 6.524675 5 Li px 134 6.458740 7 Li pz - 76 -6.149270 5 Li pz 132 -5.983845 7 Li px - 103 -3.253803 6 Li px 105 -3.206247 6 Li pz + 14 39.733829 1 Li s 131 -32.249851 7 Li s + 73 -25.598081 5 Li s 102 18.751376 6 Li s + 134 7.269609 7 Li pz 132 -6.178941 7 Li px + 76 -5.920623 5 Li pz 74 5.655674 5 Li px + 105 -3.371650 6 Li pz 103 -2.967010 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.973229D-02 - MO Center= -4.0D-01, -1.3D+00, -2.7D-01, r^2= 9.8D+01 + Vector 37 Occ=0.000000D+00 E=-2.904178D-02 + MO Center= -4.2D-02, -1.3D+00, -2.8D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -59.127752 7 Li s 73 57.162946 5 Li s - 15 -32.463480 1 Li px 17 32.560344 1 Li pz - 134 13.021360 7 Li pz 74 -12.701055 5 Li px - 105 -4.431910 6 Li pz 76 3.861013 5 Li pz - 103 3.849717 6 Li px 132 -3.719105 7 Li px + 73 63.186174 5 Li s 131 -60.046618 7 Li s + 17 34.872940 1 Li pz 15 -33.197519 1 Li px + 74 -13.996897 5 Li px 134 13.646168 7 Li pz + 103 4.925130 6 Li px 102 -4.496031 6 Li s + 76 4.231746 5 Li pz 132 -3.376359 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.830232D-02 - MO Center= 2.1D+00, -3.5D-01, 2.0D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.811805D-02 + MO Center= 1.9D+00, -6.6D-01, 1.8D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.642804 6 Li s 14 -15.150644 1 Li s - 98 -7.021638 6 Li s 73 -5.868294 5 Li s - 33 5.752752 2 H s 53 5.710636 4 H s - 103 -4.973763 6 Li px 105 -4.485227 6 Li pz - 17 -3.339951 1 Li pz 104 -2.693334 6 Li py + 102 29.158931 6 Li s 14 -25.570303 1 Li s + 131 -10.423917 7 Li s 15 -8.107171 1 Li px + 73 7.191042 5 Li s 105 -6.360649 6 Li pz + 98 -5.785023 6 Li s 33 5.481726 2 H s + 103 -5.421518 6 Li px 53 5.386977 4 H s - Vector 39 Occ=0.000000D+00 E=-2.666296D-02 - MO Center= -1.5D-01, -1.6D+00, -1.9D-01, r^2= 5.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.531574D-02 + MO Center= 1.5D-01, -9.8D-01, 1.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.043516 1 Li s 131 -10.900704 7 Li s - 102 -10.492367 6 Li s 73 -7.837071 5 Li s - 10 -7.073436 1 Li s 17 4.154637 1 Li pz - 15 2.550344 1 Li px 134 2.464080 7 Li pz - 33 2.375812 2 H s 53 2.345791 4 H s + 14 25.225658 1 Li s 73 -13.498682 5 Li s + 131 -7.708339 7 Li s 10 -7.070287 1 Li s + 15 4.167888 1 Li px 102 -3.451691 6 Li s + 98 3.304354 6 Li s 74 2.928733 5 Li px + 76 -2.830732 5 Li pz 132 -2.449158 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.623148D-02 - MO Center= -8.6D-01, -1.4D+00, -5.9D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.584459D-02 + MO Center= -5.1D-01, -1.3D+00, -7.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.230262 7 Li s 69 6.950376 5 Li s - 13 4.734647 1 Li pz 11 -4.624738 1 Li px - 130 3.066192 7 Li pz 70 -2.928123 5 Li px - 128 -2.622734 7 Li px 72 2.593778 5 Li pz - 15 -2.025177 1 Li px 17 1.999200 1 Li pz + 69 7.118589 5 Li s 127 -6.990698 7 Li s + 11 -4.657622 1 Li px 13 4.632591 1 Li pz + 70 -3.034202 5 Li px 130 3.027349 7 Li pz + 73 -2.635509 5 Li s 72 2.580223 5 Li pz + 128 -2.494572 7 Li px 76 -1.981579 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.909408D-03 - MO Center= 3.4D-02, -8.2D-01, 8.8D-02, r^2= 4.7D+01 + Vector 41 Occ=0.000000D+00 E=-1.013677D-02 + MO Center= 4.2D-01, 1.3D-01, 4.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.187813 1 Li s 131 -10.472541 7 Li s - 73 -9.803655 5 Li s 102 8.644881 6 Li s - 98 4.707959 6 Li s 10 -3.432375 1 Li s - 33 -2.553334 2 H s 53 -2.522575 4 H s - 132 -2.480781 7 Li px 76 -2.452494 5 Li pz + 102 -12.480152 6 Li s 73 11.540604 5 Li s + 131 11.074637 7 Li s 14 -10.298539 1 Li s + 98 -3.780082 6 Li s 10 3.618897 1 Li s + 103 2.671002 6 Li px 76 2.648268 5 Li pz + 132 2.628517 7 Li px 105 2.538918 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.004187D-03 - MO Center= -1.1D-02, -8.9D-01, -4.6D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.678491D-03 + MO Center= 5.2D-02, -8.4D-01, 1.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.222176 6 Li s 14 -3.884002 1 Li s - 98 1.463582 6 Li s 100 -1.085389 6 Li py - 103 -1.044299 6 Li px 105 -0.988769 6 Li pz - 17 -0.963564 1 Li pz 69 -0.885353 5 Li s - 150 -0.861915 8 H s 73 -0.782855 5 Li s + 102 9.895634 6 Li s 14 -7.967262 1 Li s + 103 -1.741454 6 Li px 105 -1.682475 6 Li pz + 15 -1.296417 1 Li px 17 -1.204822 1 Li pz + 150 -1.089696 8 H s 100 -1.001956 6 Li py + 127 -0.872551 7 Li s 69 -0.866417 5 Li s - Vector 43 Occ=0.000000D+00 E= 9.009147D-03 - MO Center= -7.4D-01, -1.2D+00, -8.3D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 7.570456D-03 + MO Center= 3.3D-01, -6.0D-02, 3.6D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.978575 6 Li s 14 -8.559044 1 Li s - 98 -7.662379 6 Li s 33 3.049181 2 H s - 53 3.059581 4 H s 131 -2.647001 7 Li s - 103 -2.293822 6 Li px 105 -2.272039 6 Li pz - 73 -2.120824 5 Li s 72 1.736455 5 Li pz + 102 17.858180 6 Li s 14 -7.449074 1 Li s + 131 -4.659023 7 Li s 73 -4.234521 5 Li s + 98 3.606951 6 Li s 127 -3.188731 7 Li s + 69 -3.140761 5 Li s 103 -3.143453 6 Li px + 105 -2.994246 6 Li pz 99 -2.211084 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.475777D-02 - MO Center= -3.3D-01, -1.1D+00, -4.4D-01, r^2= 4.2D+01 + Vector 44 Occ=0.000000D+00 E= 9.417900D-03 + MO Center= -1.3D-01, -1.0D+00, -1.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.513577 1 Li s 73 -19.052776 5 Li s - 102 -17.832638 6 Li s 15 13.354811 1 Li px - 131 8.809376 7 Li s 17 -6.064173 1 Li pz - 105 5.464482 6 Li pz 74 3.806981 5 Li px - 11 -2.790220 1 Li px 10 -2.632835 1 Li s + 102 22.503141 6 Li s 14 -9.642841 1 Li s + 98 -6.896354 6 Li s 131 -5.791487 7 Li s + 73 -4.686787 5 Li s 105 -3.804357 6 Li pz + 103 -3.669329 6 Li px 33 3.593423 2 H s + 53 3.316457 4 H s 76 -2.131697 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.492864D-02 - MO Center= -3.6D-01, -1.1D+00, -4.4D-01, r^2= 4.2D+01 + Vector 45 Occ=0.000000D+00 E= 1.494361D-02 + MO Center= -6.2D-01, -1.4D+00, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.290197 1 Li s 131 -19.560010 7 Li s - 102 -17.401726 6 Li s 17 13.735985 1 Li pz - 73 10.033242 5 Li s 15 -6.736061 1 Li px - 103 5.588548 6 Li px 134 4.018515 7 Li pz - 74 -2.843292 5 Li px 13 -2.726577 1 Li pz + 131 23.948809 7 Li s 14 -19.117147 1 Li s + 17 -15.144015 1 Li pz 73 -12.423783 5 Li s + 15 9.915480 1 Li px 102 7.633541 6 Li s + 134 -5.093405 7 Li pz 103 -4.466417 6 Li px + 74 3.647000 5 Li px 13 3.259660 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.620320D-02 - MO Center= 2.9D-01, -1.3D+00, -1.3D+00, r^2= 4.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.558784D-02 + MO Center= -2.1D-01, -1.3D+00, -9.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.094469 6 Li s 73 -6.438875 5 Li s - 131 -6.113449 7 Li s 14 3.261292 1 Li s - 98 2.388791 6 Li s 10 -2.372910 1 Li s - 103 -1.819854 6 Li px 132 -1.602998 7 Li px - 71 1.416168 5 Li py 105 -1.315758 6 Li pz + 14 32.506705 1 Li s 73 -20.857275 5 Li s + 15 11.037672 1 Li px 102 -10.754975 6 Li s + 10 -4.394511 1 Li s 105 4.039923 6 Li pz + 74 3.665930 5 Li px 17 -3.001924 1 Li pz + 98 2.963532 6 Li s 76 -2.815236 5 Li pz - Vector 47 Occ=0.000000D+00 E= 1.656438D-02 - MO Center= -5.9D-01, 4.2D-01, 7.7D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.645267D-02 + MO Center= -6.7D-01, -1.7D+00, -8.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.299071 6 Li s 131 -12.224616 7 Li s - 73 -11.959285 5 Li s 14 5.458026 1 Li s - 10 -4.450954 1 Li s 98 4.394069 6 Li s - 105 -3.443460 6 Li pz 76 -2.858248 5 Li pz - 103 -2.858427 6 Li px 99 -2.491275 6 Li px + 71 1.498882 5 Li py 129 -1.487133 7 Li py + 67 -0.993988 5 Li py 125 0.970171 7 Li py + 133 0.921658 7 Li py 75 -0.901287 5 Li py + 73 0.361280 5 Li s 131 -0.356509 7 Li s + 103 -0.267747 6 Li px 69 -0.252829 5 Li s - Vector 48 Occ=0.000000D+00 E= 2.584892D-02 - MO Center= -5.4D-01, -1.0D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.590065D-02 + MO Center= -3.2D-01, -5.7D-01, -3.8D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.016978 6 Li s 14 -15.626938 1 Li s - 73 -7.745554 5 Li s 98 -7.736960 6 Li s - 131 -7.315635 7 Li s 10 6.926585 1 Li s - 103 -4.339052 6 Li px 105 -4.330927 6 Li pz - 17 -3.356423 1 Li pz 15 -3.175942 1 Li px + 102 30.673207 6 Li s 14 -15.132144 1 Li s + 73 -8.014540 5 Li s 131 -8.010633 7 Li s + 98 -7.153810 6 Li s 10 6.227665 1 Li s + 103 -4.835634 6 Li px 105 -4.675293 6 Li pz + 17 -3.431270 1 Li pz 15 -3.372765 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.773676D-02 - MO Center= 3.9D-02, -1.5D+00, 3.0D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.650316D-02 + MO Center= -5.1D-02, -2.2D+00, -1.1D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.562318 6 Li s 73 -10.334157 5 Li s - 14 -5.200395 1 Li s 17 -3.732430 1 Li pz - 103 -2.965388 6 Li px 104 -1.977769 6 Li py - 105 -1.966020 6 Li pz 76 -1.803324 5 Li pz - 74 1.642470 5 Li px 101 -1.615851 6 Li pz + 102 14.943322 6 Li s 14 -6.653123 1 Li s + 73 -4.455784 5 Li s 131 -3.969525 7 Li s + 103 -2.327987 6 Li px 105 -2.163267 6 Li pz + 10 2.144852 1 Li s 98 -2.096967 6 Li s + 17 -1.763660 1 Li pz 100 1.656187 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.822691D-02 - MO Center= -6.1D-01, -1.4D+00, -4.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.808812D-02 + MO Center= -6.8D-01, -1.4D+00, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 14.094067 7 Li s 73 -10.691277 5 Li s - 15 7.091821 1 Li px 17 -6.462847 1 Li pz - 102 -4.911203 6 Li s 134 -3.396348 7 Li pz - 74 3.152747 5 Li px 69 2.388776 5 Li s - 13 2.336062 1 Li pz 99 2.156188 6 Li px + 131 -14.229191 7 Li s 73 13.007015 5 Li s + 15 -7.636405 1 Li px 17 7.238795 1 Li pz + 134 3.791070 7 Li pz 74 -3.559519 5 Li px + 11 2.479515 1 Li px 127 2.345968 7 Li s + 13 -2.328031 1 Li pz 69 -2.227925 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.783942D-02 - MO Center= -6.6D-01, -1.5D+00, -5.8D-01, r^2= 3.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.800595D-02 + MO Center= -5.5D-01, -1.5D+00, -6.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.250087 7 Li s 73 35.910174 5 Li s - 17 15.223381 1 Li pz 15 -14.902754 1 Li px - 127 9.811391 7 Li s 69 -9.549730 5 Li s - 134 5.895339 7 Li pz 74 -5.695872 5 Li px - 13 -5.028562 1 Li pz 132 -5.045125 7 Li px + 73 37.516201 5 Li s 131 -37.085904 7 Li s + 17 15.514918 1 Li pz 15 -15.295391 1 Li px + 69 -9.771884 5 Li s 127 9.725352 7 Li s + 74 -6.009329 5 Li px 134 6.031173 7 Li pz + 76 5.059080 5 Li pz 13 -5.028330 1 Li pz - Vector 52 Occ=0.000000D+00 E= 4.281300D-02 - MO Center= -1.4D+00, -2.7D+00, -1.3D+00, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.311597D-02 + MO Center= -1.6D+00, -2.2D+00, -1.6D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.519830 1 Li s 131 -15.659579 7 Li s - 73 -14.564716 5 Li s 10 -5.220093 1 Li s - 134 3.512278 7 Li pz 98 -3.422912 6 Li s - 127 3.390354 7 Li s 69 3.358543 5 Li s - 74 3.302329 5 Li px 132 -2.655200 7 Li px + 14 29.581784 1 Li s 73 -16.986827 5 Li s + 131 -16.826659 7 Li s 10 -5.554127 1 Li s + 102 4.445879 6 Li s 74 3.840918 5 Li px + 134 3.846574 7 Li pz 98 -3.645738 6 Li s + 127 3.473724 7 Li s 69 3.354473 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.449358D-02 - MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.461652D-02 + MO Center= -1.1D+00, -9.0D-01, -1.1D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.662200 1 Li s 131 -7.951345 7 Li s - 73 -6.900258 5 Li s 10 -2.453747 1 Li s - 98 -2.365067 6 Li s 102 2.210981 6 Li s - 16 2.185210 1 Li py 12 -2.165942 1 Li py - 134 2.032583 7 Li pz 74 1.837327 5 Li px + 14 7.903250 1 Li s 73 -5.799777 5 Li s + 131 -5.796497 7 Li s 102 3.691354 6 Li s + 12 -2.563606 1 Li py 16 2.187253 1 Li py + 10 -1.923423 1 Li s 98 -1.738843 6 Li s + 8 1.380837 1 Li py 74 1.382277 5 Li px - Vector 54 Occ=0.000000D+00 E= 5.384406D-02 - MO Center= -3.0D-01, -1.9D+00, -7.6D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.448338D-02 + MO Center= -3.0D-01, -1.9D+00, -2.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.121107 5 Li s 131 -16.987819 7 Li s - 33 10.060394 2 H s 17 8.800645 1 Li pz - 15 -8.656051 1 Li px 53 -8.630181 4 H s - 74 -2.684341 5 Li px 134 2.610126 7 Li pz - 127 -2.304606 7 Li s 69 1.682267 5 Li s + 73 17.507943 5 Li s 131 -17.101878 7 Li s + 33 10.009671 2 H s 17 9.021587 1 Li pz + 53 -8.891238 4 H s 15 -8.835482 1 Li px + 74 -2.803534 5 Li px 134 2.727705 7 Li pz + 127 -2.143330 7 Li s 69 1.855748 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.751220D-02 - MO Center= -1.9D-01, -9.7D-01, -4.6D-01, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 5.759605D-02 + MO Center= -2.2D-01, -1.0D+00, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.839280 7 Li s 73 -5.446174 5 Li s - 53 4.677293 4 H s 17 -3.589790 1 Li pz - 15 3.563451 1 Li px 33 -1.658882 2 H s - 13 1.308995 1 Li pz 11 -1.257415 1 Li px - 69 -1.103171 5 Li s 98 -1.086051 6 Li s + 73 5.751085 5 Li s 131 -5.684073 7 Li s + 17 3.305250 1 Li pz 15 -3.217085 1 Li px + 53 -2.852373 4 H s 33 2.530470 2 H s + 13 -1.256557 1 Li pz 11 1.232291 1 Li px + 74 -0.888256 5 Li px 32 -0.882342 2 H s - Vector 56 Occ=0.000000D+00 E= 6.393665D-02 - MO Center= 3.1D-01, -8.5D-01, 4.6D-02, r^2= 2.4D+01 + Vector 56 Occ=0.000000D+00 E= 6.402051D-02 + MO Center= 1.8D-01, -1.4D+00, 2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.776915 4 H s 33 9.156048 2 H s - 98 -9.150013 6 Li s 14 -7.614378 1 Li s - 10 6.868642 1 Li s 69 -5.542739 5 Li s - 73 5.250256 5 Li s 127 -4.140135 7 Li s - 131 3.906357 7 Li s 99 2.586187 6 Li px + 53 -10.010419 4 H s 14 9.536984 1 Li s + 33 -9.573455 2 H s 98 9.316010 6 Li s + 10 -7.057695 1 Li s 127 5.369959 7 Li s + 69 5.008918 5 Li s 131 -4.354490 7 Li s + 73 -3.519824 5 Li s 101 -2.645321 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.380717D-02 - MO Center= -3.8D-02, 6.0D-01, -4.3D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.475047D-02 + MO Center= -8.4D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.944909 1 Li s 73 3.959520 5 Li s - 127 3.719856 7 Li s 11 3.556942 1 Li px - 33 -3.100750 2 H s 53 -2.681524 4 H s - 150 2.389230 8 H s 43 -2.310745 3 H s - 131 -2.294108 7 Li s 69 -1.932077 5 Li s + 69 7.480773 5 Li s 73 -7.309165 5 Li s + 131 7.070153 7 Li s 127 -6.612497 7 Li s + 13 5.138445 1 Li pz 11 -4.785230 1 Li px + 15 3.006647 1 Li px 17 -3.020048 1 Li pz + 70 -2.789137 5 Li px 130 2.672167 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.448482D-02 - MO Center= -1.1D+00, -1.1D+00, -3.0D-01, r^2= 2.3D+01 + Vector 58 Occ=0.000000D+00 E= 7.693782D-02 + MO Center= -7.6D-01, -1.5D+00, -8.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.415640 7 Li s 127 -6.645496 7 Li s - 69 6.024552 5 Li s 73 -5.810226 5 Li s - 13 5.170971 1 Li pz 11 -3.823345 1 Li px - 17 -3.068917 1 Li pz 130 2.617929 7 Li pz - 15 2.542832 1 Li px 10 2.452689 1 Li s + 33 9.435399 2 H s 53 7.978022 4 H s + 102 7.921985 6 Li s 10 -5.691869 1 Li s + 73 -3.421114 5 Li s 127 -3.322395 7 Li s + 11 -2.830357 1 Li px 131 -2.709236 7 Li s + 98 -1.936385 6 Li s 13 -1.723526 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.839387D-02 - MO Center= -1.2D-01, -2.3D-01, -9.4D-02, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.173144D-02 + MO Center= 4.5D-01, 2.6D+00, 4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.886618 2 H s 102 8.759271 6 Li s - 53 8.505443 4 H s 98 -3.829811 6 Li s - 10 -3.640987 1 Li s 131 -3.497831 7 Li s - 73 -3.025182 5 Li s 69 -2.774314 5 Li s - 127 -2.074133 7 Li s 43 -1.897671 3 H s + 102 8.197288 6 Li s 14 -5.024913 1 Li s + 150 -3.415672 8 H s 43 3.124320 3 H s + 149 2.231297 8 H s 42 -2.154109 3 H s + 98 2.006847 6 Li s 131 -1.636957 7 Li s + 33 -1.628420 2 H s 73 -1.441742 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.094004D-02 - MO Center= -1.7D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.095873D-02 + MO Center= -2.3D-01, -1.5D+00, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -10.517800 4 H s 33 10.008339 2 H s - 127 -8.595625 7 Li s 69 8.452356 5 Li s - 13 4.135997 1 Li pz 11 -4.081190 1 Li px - 97 -2.290521 6 Li pz 95 2.184331 6 Li px - 128 -2.040427 7 Li px 130 2.034380 7 Li pz + 33 10.559207 2 H s 53 -10.290022 4 H s + 69 8.788261 5 Li s 127 -8.662960 7 Li s + 13 4.333632 1 Li pz 11 -4.118823 1 Li px + 95 2.291806 6 Li px 97 -2.272817 6 Li pz + 72 2.098917 5 Li pz 130 2.108442 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.950478D-02 - MO Center= -6.0D-01, -1.5D+00, -7.1D-01, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 9.931761D-02 + MO Center= -7.5D-01, -1.2D+00, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.659137 4 H s 69 2.650685 5 Li s - 127 -2.595543 7 Li s 33 2.471647 2 H s - 11 -1.445745 1 Li px 13 1.451671 1 Li pz - 84 0.721964 5 Li dxy 145 -0.681246 7 Li dyz - 95 0.659983 6 Li px 72 0.654215 5 Li pz + 102 2.260126 6 Li s 69 2.248480 5 Li s + 33 2.207489 2 H s 127 -2.074630 7 Li s + 53 -2.030997 4 H s 14 -1.809225 1 Li s + 11 -1.377027 1 Li px 13 0.994483 1 Li pz + 150 -0.955726 8 H s 43 0.942553 3 H s - Vector 62 Occ=0.000000D+00 E= 1.008866D-01 - MO Center= 1.0D-01, -2.9D-02, 8.8D-02, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 1.000421D-01 + MO Center= 2.5D-01, 2.2D-01, -1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.437545 6 Li s 150 -2.178856 8 H s - 43 1.826720 3 H s 10 -1.699212 1 Li s - 98 1.538417 6 Li s 149 1.269014 8 H s - 131 -1.258706 7 Li s 73 -1.182401 5 Li s - 42 -1.085469 3 H s 127 0.926139 7 Li s + 102 6.197406 6 Li s 14 -5.130059 1 Li s + 150 -2.577583 8 H s 43 2.556434 3 H s + 10 -1.643430 1 Li s 98 1.399269 6 Li s + 42 -1.378303 3 H s 149 1.383703 8 H s + 127 1.091844 7 Li s 53 1.078300 4 H s - Vector 63 Occ=0.000000D+00 E= 1.251504D-01 - MO Center= 5.9D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.239104D-01 + MO Center= 1.9D-01, -1.4D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.105171 4 H s 33 5.359562 2 H s - 10 -2.523259 1 Li s 94 -2.383728 6 Li s - 102 -2.040077 6 Li s 98 -1.992059 6 Li s - 97 1.688761 6 Li pz 68 -1.596103 5 Li pz - 95 1.555719 6 Li px 124 -1.475413 7 Li px + 53 6.508167 4 H s 33 4.781099 2 H s + 10 -2.651973 1 Li s 94 -2.376908 6 Li s + 97 1.935390 6 Li pz 68 -1.776376 5 Li pz + 98 -1.752592 6 Li s 95 1.521606 6 Li px + 124 -1.382797 7 Li px 65 -1.360363 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.295281D-01 - MO Center= -4.2D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.293986D-01 + MO Center= -4.7D-01, -1.4D+00, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.874161 2 H s 53 -6.006323 4 H s - 95 1.528430 6 Li px 13 -1.384833 1 Li pz - 123 -1.314762 7 Li s 97 -1.302109 6 Li pz - 124 -1.296629 7 Li px 11 1.272372 1 Li px - 65 1.150899 5 Li s 32 1.101089 2 H s + 33 7.695709 2 H s 53 -5.225525 4 H s + 95 1.728853 6 Li px 13 -1.541527 1 Li pz + 123 -1.497434 7 Li s 124 -1.500214 7 Li px + 32 1.249281 2 H s 97 -1.128523 6 Li pz + 11 1.067992 1 Li px 65 1.004183 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.417106D-01 - MO Center= -6.6D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.421485D-01 + MO Center= -7.0D-01, -1.5D+00, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.567540 1 Li s 33 3.048900 2 H s - 53 2.856745 4 H s 10 -2.016571 1 Li s - 102 -1.359534 6 Li s 73 -1.056742 5 Li s - 98 -0.986053 6 Li s 131 -0.943204 7 Li s - 11 -0.716149 1 Li px 13 -0.688716 1 Li pz + 53 3.221216 4 H s 14 3.110850 1 Li s + 33 2.604540 2 H s 10 -2.002514 1 Li s + 102 -1.694508 6 Li s 98 -0.911625 6 Li s + 13 -0.793358 1 Li pz 11 -0.725371 1 Li px + 94 -0.713868 6 Li s 131 -0.714937 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.527189D-01 - MO Center= -7.1D-01, -1.5D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.520681D-01 + MO Center= -5.8D-01, -1.4D+00, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.688562 6 Li s 73 -1.376644 5 Li s - 131 -1.335476 7 Li s 98 0.886425 6 Li s - 145 -0.865078 7 Li dyz 33 -0.858768 2 H s - 14 -0.854024 1 Li s 84 -0.842682 5 Li dxy - 53 -0.748142 4 H s 103 -0.579315 6 Li px + 102 2.408392 6 Li s 84 -1.087212 5 Li dxy + 145 -1.050692 7 Li dyz 73 -1.005072 5 Li s + 131 -0.997400 7 Li s 33 -0.590734 2 H s + 53 -0.552991 4 H s 25 0.492291 1 Li dxy + 98 0.489680 6 Li s 28 0.463809 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.770924D-01 - MO Center= -3.7D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.768342D-01 + MO Center= -2.7D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.446594 6 Li s 14 -1.530102 1 Li s - 87 -0.979650 5 Li dyz 142 -0.942287 7 Li dxy - 73 -0.881668 5 Li s 131 -0.880323 7 Li s - 145 0.737156 7 Li dyz 84 0.712401 5 Li dxy - 103 -0.540586 6 Li px 105 -0.534303 6 Li pz + 102 2.514661 6 Li s 87 -1.080324 5 Li dyz + 142 -0.952872 7 Li dxy 73 -0.936473 5 Li s + 131 -0.940155 7 Li s 145 0.768516 7 Li dyz + 84 0.697759 5 Li dxy 116 -0.634438 6 Li dyz + 113 -0.509065 6 Li dxy 14 -0.490614 1 Li s - Vector 68 Occ=0.000000D+00 E= 1.871461D-01 - MO Center= 1.4D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.864733D-01 + MO Center= 1.6D-01, -1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.038230 6 Li dxy 116 -1.028816 6 Li dyz - 142 0.714707 7 Li dxy 87 -0.663050 5 Li dyz - 84 -0.286756 5 Li dxy 144 0.286633 7 Li dyy - 112 -0.282000 6 Li dxx 145 0.281875 7 Li dyz - 143 -0.272694 7 Li dxz 86 -0.270224 5 Li dyy + 113 1.124762 6 Li dxy 116 -1.065572 6 Li dyz + 142 0.928111 7 Li dxy 87 -0.766964 5 Li dyz + 84 -0.434821 5 Li dxy 145 0.337329 7 Li dyz + 25 -0.278861 1 Li dxy 28 0.234605 1 Li dyz + 33 0.191960 2 H s 102 -0.181295 6 Li s - Vector 69 Occ=0.000000D+00 E= 1.999269D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.006375D-01 + MO Center= -2.4D-01, -1.4D+00, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.251496 5 Li s 127 2.157970 7 Li s - 33 -1.722558 2 H s 53 -1.627224 4 H s - 94 1.535367 6 Li s 14 -1.120950 1 Li s - 85 -1.109990 5 Li dxz 143 -1.039401 7 Li dxz - 10 -0.959419 1 Li s 95 -0.948614 6 Li px + 127 2.265041 7 Li s 69 2.108199 5 Li s + 14 -1.861466 1 Li s 33 -1.511174 2 H s + 94 1.367637 6 Li s 53 -1.255911 4 H s + 143 -1.128369 7 Li dxz 85 -1.063385 5 Li dxz + 98 -0.981886 6 Li s 95 -0.974128 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.139684D-01 - MO Center= -1.7D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.122024D-01 + MO Center= -9.6D-02, -1.4D+00, 9.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.559270 4 H s 33 12.388015 2 H s - 98 -10.905838 6 Li s 14 -4.722884 1 Li s - 94 -3.870024 6 Li s 102 3.079333 6 Li s - 6 -3.049079 1 Li s 65 -2.586636 5 Li s - 123 -2.566496 7 Li s 127 -2.536817 7 Li s + 33 12.944257 2 H s 53 11.524967 4 H s + 98 -11.284179 6 Li s 102 4.436752 6 Li s + 94 -4.113519 6 Li s 14 -3.360704 1 Li s + 6 -2.876169 1 Li s 123 -2.786329 7 Li s + 32 2.673033 2 H s 124 -2.559850 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.239551D-01 - MO Center= 3.6D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224612D-01 + MO Center= 2.8D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.173112 1 Li s 98 -4.761806 6 Li s - 73 -2.708033 5 Li s 131 -1.989297 7 Li s - 53 1.862134 4 H s 33 1.636926 2 H s - 52 1.617896 4 H s 127 1.431343 7 Li s - 32 1.314903 2 H s 69 1.173970 5 Li s + 14 5.632976 1 Li s 131 -2.512302 7 Li s + 69 2.073777 5 Li s 127 1.858985 7 Li s + 53 -1.679144 4 H s 73 -1.680805 5 Li s + 98 -1.679815 6 Li s 102 -1.516245 6 Li s + 33 -1.381268 2 H s 10 -1.314612 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.306562D-01 - MO Center= -7.2D-01, -1.6D+00, -5.7D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.308975D-01 + MO Center= -5.6D-01, -1.5D+00, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.175171 7 Li s 73 8.367778 5 Li s - 17 5.446430 1 Li pz 15 -5.203127 1 Li px - 134 1.763539 7 Li pz 74 -1.646900 5 Li px - 69 1.372237 5 Li s 127 -1.238180 7 Li s - 32 1.226903 2 H s 14 1.004548 1 Li s + 73 9.186739 5 Li s 131 -8.773029 7 Li s + 15 -5.459519 1 Li px 17 5.462910 1 Li pz + 74 -1.826330 5 Li px 134 1.800457 7 Li pz + 127 -1.436644 7 Li s 52 -1.319731 4 H s + 69 1.307985 5 Li s 32 1.034930 2 H s - Vector 73 Occ=0.000000D+00 E= 2.405386D-01 - MO Center= -5.3D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.413217D-01 + MO Center= -6.1D-01, -1.4D+00, -4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.300248 4 H s 33 5.224977 2 H s - 127 -2.503692 7 Li s 69 2.486966 5 Li s - 52 -1.705380 4 H s 32 1.557365 2 H s - 97 -1.215509 6 Li pz 95 1.209338 6 Li px - 68 1.192789 5 Li pz 128 -1.164126 7 Li px + 53 5.413989 4 H s 33 -4.804505 2 H s + 69 -2.432484 5 Li s 127 2.418860 7 Li s + 32 -1.496217 2 H s 52 1.486625 4 H s + 97 1.256809 6 Li pz 128 1.192680 7 Li px + 68 -1.182724 5 Li pz 72 -1.139731 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.654109D-01 - MO Center= -1.7D-01, -1.4D+00, -1.1D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.636429D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.713553 6 Li s 14 -1.721136 1 Li s - 116 -1.185243 6 Li dyz 33 -1.118058 2 H s - 113 -1.120196 6 Li dxy 28 -1.035143 1 Li dyz - 25 -0.981342 1 Li dxy 27 -0.840750 1 Li dyy - 26 0.745531 1 Li dxz 115 -0.665865 6 Li dyy + 102 2.196773 6 Li s 25 -1.509991 1 Li dxy + 28 -1.459576 1 Li dyz 113 -1.406850 6 Li dxy + 116 -1.401143 6 Li dyz 14 -0.840179 1 Li s + 8 -0.731015 1 Li py 73 -0.707048 5 Li s + 131 -0.630452 7 Li s 32 -0.623868 2 H s - Vector 75 Occ=0.000000D+00 E= 2.715773D-01 - MO Center= -7.6D-01, -1.8D+00, -8.0D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.728351D-01 + MO Center= -8.3D-01, -1.7D+00, -8.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.922921 2 H s 53 -4.864463 4 H s - 32 3.263396 2 H s 52 -3.004661 4 H s - 95 1.874469 6 Li px 97 -1.653440 6 Li pz - 124 -1.491527 7 Li px 7 1.409939 1 Li px - 68 1.374840 5 Li pz 9 -1.248547 1 Li pz + 33 5.191439 2 H s 53 -4.856208 4 H s + 32 3.327524 2 H s 52 -3.008730 4 H s + 97 -1.839400 6 Li pz 95 1.749456 6 Li px + 124 -1.588841 7 Li px 9 -1.481127 1 Li pz + 68 1.461693 5 Li pz 123 -1.284672 7 Li s - Vector 76 Occ=0.000000D+00 E= 2.822589D-01 - MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.816847D-01 + MO Center= -8.6D-01, -1.3D+00, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.628598 2 H s 53 -6.467965 4 H s - 32 4.163227 2 H s 52 -4.107441 4 H s - 73 2.609043 5 Li s 95 2.489219 6 Li px - 131 -2.402118 7 Li s 97 -2.183573 6 Li pz - 124 -1.988107 7 Li px 7 1.956030 1 Li px + 33 7.297907 2 H s 53 -6.184561 4 H s + 32 4.673361 2 H s 52 -3.729768 4 H s + 131 -2.529279 7 Li s 95 2.427196 6 Li px + 97 -2.347472 6 Li pz 124 -2.271452 7 Li px + 73 2.224412 5 Li s 9 -2.044835 1 Li pz - Vector 77 Occ=0.000000D+00 E= 2.885714D-01 - MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.875080D-01 + MO Center= -1.2D-03, -1.3D+00, -5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.739625 2 H s 53 5.633479 4 H s - 32 4.832630 2 H s 52 4.851715 4 H s - 10 -4.655786 1 Li s 94 -4.469104 6 Li s - 65 -2.935994 5 Li s 123 -2.841278 7 Li s - 68 -2.783719 5 Li pz 124 -2.743736 7 Li px + 53 5.143325 4 H s 94 -5.054084 6 Li s + 33 4.954661 2 H s 32 4.641043 2 H s + 52 4.630091 4 H s 10 -3.630777 1 Li s + 97 3.141114 6 Li pz 95 3.119166 6 Li px + 102 2.863028 6 Li s 123 -2.871514 7 Li s - Vector 78 Occ=0.000000D+00 E= 2.990712D-01 - MO Center= -1.4D-01, -1.1D+00, -4.6D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.961626D-01 + MO Center= -2.0D-01, -1.3D+00, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.900763 1 Li s 102 -11.562863 6 Li s - 10 -4.961009 1 Li s 6 -4.574072 1 Li s - 94 4.416345 6 Li s 9 -4.058742 1 Li pz - 97 -3.867865 6 Li pz 7 -3.727320 1 Li px - 95 -3.723945 6 Li px 131 -3.332935 7 Li s + 14 17.512628 1 Li s 102 -11.345183 6 Li s + 10 -5.574299 1 Li s 6 -4.846329 1 Li s + 7 -4.286165 1 Li px 9 -3.940733 1 Li pz + 95 -3.482717 6 Li px 94 3.411371 6 Li s + 97 -3.318687 6 Li pz 73 -3.087349 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.148711D-01 - MO Center= -4.7D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.152663D-01 + MO Center= -4.6D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.076639 2 H s 53 -10.069171 4 H s - 69 6.482356 5 Li s 127 -6.491167 7 Li s - 32 5.345011 2 H s 52 -5.228907 4 H s - 65 4.160891 5 Li s 123 -4.079563 7 Li s - 97 -3.727064 6 Li pz 68 3.704512 5 Li pz + 53 -10.352065 4 H s 33 9.824566 2 H s + 69 6.648260 5 Li s 127 -6.447149 7 Li s + 52 -5.440579 4 H s 32 5.046140 2 H s + 65 4.244368 5 Li s 123 -4.086861 7 Li s + 68 3.914542 5 Li pz 97 -3.757661 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.420737D-01 - MO Center= -3.9D-01, -2.8D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.398482D-01 + MO Center= -2.7D-01, 1.7D-01, -4.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.816317 1 Li s 131 -5.246469 7 Li s - 73 -4.925567 5 Li s 123 3.455470 7 Li s - 65 3.388229 5 Li s 53 -3.296700 4 H s - 33 -3.143267 2 H s 69 3.033041 5 Li s - 127 3.002156 7 Li s 10 -2.882219 1 Li s + 14 10.692489 1 Li s 73 -5.335635 5 Li s + 131 -4.992687 7 Li s 53 -4.154214 4 H s + 33 -3.571431 2 H s 65 3.586154 5 Li s + 69 3.286523 5 Li s 123 3.283512 7 Li s + 127 2.876856 7 Li s 10 -2.683148 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.588438D-01 - MO Center= -2.9D-01, -2.4D-01, -3.2D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.592984D-01 + MO Center= 2.5D-02, 1.1D-01, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.428417 6 Li s 131 -4.041444 7 Li s - 73 -3.453517 5 Li s 53 -2.861275 4 H s - 33 -2.784137 2 H s 10 -1.908052 1 Li s - 6 -1.781711 1 Li s 127 1.703034 7 Li s - 94 -1.683471 6 Li s 14 1.585988 1 Li s + 102 6.405584 6 Li s 73 -4.368817 5 Li s + 131 -4.007667 7 Li s 14 2.530116 1 Li s + 10 -2.331119 1 Li s 33 -2.161503 2 H s + 53 -1.923849 4 H s 6 -1.763176 1 Li s + 94 -1.755858 6 Li s 127 1.742241 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.656392D-01 - MO Center= -2.6D-02, 1.5D+00, 3.4D-02, r^2= 2.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.620707D-01 + MO Center= -4.5D-01, 1.3D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.444954 6 Li s 73 -5.188237 5 Li s - 131 -5.197544 7 Li s 53 3.722215 4 H s - 33 3.655827 2 H s 14 -3.485361 1 Li s - 98 -2.601124 6 Li s 103 -2.400604 6 Li px - 105 -2.329420 6 Li pz 42 1.344719 3 H s + 102 9.991238 6 Li s 131 -4.292952 7 Li s + 33 4.108896 2 H s 53 3.964671 4 H s + 73 -3.584113 5 Li s 98 -2.567083 6 Li s + 14 -1.755557 1 Li s 103 -1.745649 6 Li px + 105 -1.694118 6 Li pz 95 1.264786 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.750226D-01 - MO Center= -4.2D-01, -1.3D+00, -2.7D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.753284D-01 + MO Center= -3.1D-01, -1.2D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.415711 1 Li s 131 -3.974748 7 Li s - 73 -3.532392 5 Li s 94 -3.002183 6 Li s - 102 2.184206 6 Li s 98 -1.962408 6 Li s - 115 1.418943 6 Li dyy 10 1.361783 1 Li s - 126 -1.238920 7 Li pz 117 1.213177 6 Li dzz + 14 5.592629 1 Li s 131 -4.300342 7 Li s + 73 -3.522560 5 Li s 94 -3.082949 6 Li s + 102 2.408749 6 Li s 98 -2.227618 6 Li s + 115 1.491130 6 Li dyy 126 -1.280829 7 Li pz + 10 1.264462 1 Li s 66 -1.207420 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.818744D-01 - MO Center= -2.1D-01, -1.3D+00, -3.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818904D-01 + MO Center= -1.4D-01, -1.4D+00, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.192196 5 Li s 131 -12.048990 7 Li s - 53 -5.508899 4 H s 33 5.382317 2 H s - 17 5.242755 1 Li pz 15 -5.103171 1 Li px - 65 -2.506780 5 Li s 123 2.397027 7 Li s - 52 -2.177787 4 H s 32 2.149566 2 H s + 73 12.360508 5 Li s 131 -12.166261 7 Li s + 53 -5.622518 4 H s 33 5.478659 2 H s + 15 -5.236572 1 Li px 17 5.257072 1 Li pz + 123 2.434877 7 Li s 65 -2.350826 5 Li s + 32 2.230952 2 H s 52 -2.155629 4 H s - Vector 85 Occ=0.000000D+00 E= 3.883312D-01 - MO Center= 2.3D-01, -9.6D-01, 1.9D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.880895D-01 + MO Center= 2.1D-01, -9.2D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.365647 6 Li s 96 -1.036289 6 Li py - 92 0.916261 6 Li py 14 -0.679013 1 Li s - 73 -0.682312 5 Li s 100 0.668457 6 Li py - 67 -0.552164 5 Li py 33 -0.520676 2 H s - 63 0.494621 5 Li py 125 -0.489978 7 Li py + 96 1.072436 6 Li py 92 -0.887722 6 Li py + 14 0.806213 1 Li s 131 -0.747754 7 Li s + 33 0.680163 2 H s 100 -0.657236 6 Li py + 53 0.644086 4 H s 126 -0.547768 7 Li pz + 125 0.543339 7 Li py 66 -0.521848 5 Li px - Vector 86 Occ=0.000000D+00 E= 3.897689D-01 - MO Center= -5.3D-02, -1.4D+00, -8.6D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.899225D-01 + MO Center= -2.3D-01, -1.1D+00, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.873491 6 Li s 14 2.714973 1 Li s - 33 1.374185 2 H s 94 1.215206 6 Li s - 66 -1.088710 5 Li px 126 -0.938005 7 Li pz - 15 0.926489 1 Li px 53 0.782876 4 H s - 10 -0.703723 1 Li s 13 -0.697123 1 Li pz + 102 4.690573 6 Li s 14 -2.900213 1 Li s + 94 -1.472947 6 Li s 73 -1.380553 5 Li s + 17 -1.107488 1 Li pz 33 -1.053047 2 H s + 105 -0.964701 6 Li pz 126 0.957992 7 Li pz + 66 0.951760 5 Li px 103 -0.860644 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.933930D-01 - MO Center= -2.4D-01, -1.1D+00, 3.8D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.938425D-01 + MO Center= -1.1D-01, -1.3D+00, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.628009 4 H s 33 -2.338886 2 H s - 131 1.411870 7 Li s 73 -1.259979 5 Li s - 11 -0.965001 1 Li px 13 0.792005 1 Li pz - 141 0.779288 7 Li dxx 31 -0.745503 2 H s - 99 -0.741106 6 Li px 51 0.679759 4 H s + 33 2.852767 2 H s 53 -2.072552 4 H s + 131 -1.487198 7 Li s 73 1.126554 5 Li s + 11 0.914021 1 Li px 13 -0.878581 1 Li pz + 141 -0.861808 7 Li dxx 31 0.774343 2 H s + 99 0.764455 6 Li px 51 -0.661231 4 H s - Vector 88 Occ=0.000000D+00 E= 4.089850D-01 - MO Center= 9.9D-01, -1.2D+00, -1.4D+00, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.087642D-01 + MO Center= -4.9D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.808893 2 H s 53 1.791354 4 H s - 95 1.317660 6 Li px 97 1.254052 6 Li pz - 26 1.033239 1 Li dxz 117 -0.968432 6 Li dzz - 67 0.959065 5 Li py 112 -0.961753 6 Li dxx - 7 0.894944 1 Li px 63 -0.858595 5 Li py + 33 1.577203 2 H s 53 1.581796 4 H s + 95 1.078965 6 Li px 97 1.063452 6 Li pz + 26 1.038744 1 Li dxz 125 0.901443 7 Li py + 117 -0.895581 6 Li dzz 112 -0.890464 6 Li dxx + 96 -0.864822 6 Li py 7 0.838008 1 Li px - Vector 89 Occ=0.000000D+00 E= 4.098872D-01 - MO Center= -1.8D+00, -1.4D+00, 5.3D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.095521D-01 + MO Center= -2.5D-01, -1.4D+00, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.212514 7 Li py 53 1.182389 4 H s - 121 -0.985713 7 Li py 97 0.835009 6 Li pz - 129 -0.797110 7 Li py 67 -0.785361 5 Li py - 25 0.682011 1 Li dxy 33 0.604351 2 H s - 26 0.571418 1 Li dxz 63 0.549370 5 Li py + 67 1.251757 5 Li py 125 -1.046964 7 Li py + 63 -0.977318 5 Li py 121 0.799359 7 Li py + 71 -0.761391 5 Li py 129 0.604054 7 Li py + 28 0.525948 1 Li dyz 25 -0.459039 1 Li dxy + 33 0.382676 2 H s 73 0.373446 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.136606D-01 - MO Center= 7.0D-02, -1.3D+00, 1.7D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.130219D-01 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.994554 4 H s 33 3.621756 2 H s - 26 3.048673 1 Li dxz 97 2.673784 6 Li pz - 95 2.517539 6 Li px 7 2.451748 1 Li px - 102 -2.451331 6 Li s 117 -2.340616 6 Li dzz - 9 2.298774 1 Li pz 112 -2.291938 6 Li dxx + 33 4.251907 2 H s 53 3.936428 4 H s + 26 3.251960 1 Li dxz 95 3.106706 6 Li px + 97 2.862855 6 Li pz 112 -2.599018 6 Li dxx + 7 2.550451 1 Li px 9 2.518838 1 Li pz + 117 -2.524352 6 Li dzz 114 -2.432909 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.314101D-01 - MO Center= -3.1D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.318481D-01 + MO Center= -2.0D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.065348 2 H s 53 -4.921491 4 H s - 95 3.239593 6 Li px 32 3.019141 2 H s - 97 -2.883915 6 Li pz 73 -2.763808 5 Li s - 52 -2.626464 4 H s 131 2.618410 7 Li s - 127 -2.565980 7 Li s 69 2.359785 5 Li s + 33 5.666238 2 H s 53 -5.455002 4 H s + 97 -3.259716 6 Li pz 95 2.927298 6 Li px + 32 2.884003 2 H s 52 -2.746700 4 H s + 73 -2.646335 5 Li s 69 2.560349 5 Li s + 131 2.523112 7 Li s 127 -2.485687 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.487054D-01 - MO Center= -6.2D-01, -8.1D-01, -5.6D-01, r^2= 1.8D+01 + Vector 92 Occ=0.000000D+00 E= 4.475849D-01 + MO Center= -6.1D-01, -9.0D-01, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.052881 4 H s 33 6.074038 2 H s - 98 -4.145218 6 Li s 26 -3.847426 1 Li dxz - 68 -3.200226 5 Li pz 124 -3.055276 7 Li px - 88 -2.896707 5 Li dzz 141 -2.829595 7 Li dxx - 52 2.685026 4 H s 146 -2.539524 7 Li dzz + 53 6.353697 4 H s 33 6.100247 2 H s + 98 -4.125904 6 Li s 26 -4.073855 1 Li dxz + 68 -3.131790 5 Li pz 124 -2.949111 7 Li px + 88 -2.870344 5 Li dzz 141 -2.705155 7 Li dxx + 83 -2.568533 5 Li dxx 146 -2.479708 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.533045D-01 - MO Center= -1.0D+00, -1.9D+00, -1.0D+00, r^2= 6.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.529967D-01 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.708115 4 H s 33 2.259642 2 H s - 8 -1.713434 1 Li py 98 -1.647758 6 Li s - 68 -1.299271 5 Li pz 26 -1.247214 1 Li dxz - 124 -1.230407 7 Li px 4 1.182601 1 Li py - 88 -1.138206 5 Li dzz 12 1.117086 1 Li py + 53 3.384130 4 H s 33 3.278079 2 H s + 98 -2.519663 6 Li s 26 -1.743783 1 Li dxz + 8 -1.613723 1 Li py 68 -1.582672 5 Li pz + 124 -1.501362 7 Li px 88 -1.427511 5 Li dzz + 141 -1.355161 7 Li dxx 83 -1.220175 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.593117D-01 - MO Center= 8.3D-01, 4.1D+00, 8.4D-01, r^2= 4.3D+00 + Vector 94 Occ=0.000000D+00 E= 4.628431D-01 + MO Center= 5.9D-01, 3.8D+00, 6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.551464 7 Li s 73 1.430385 5 Li s - 9 -0.835811 1 Li pz 7 0.746761 1 Li px - 32 0.747346 2 H s 52 -0.485085 4 H s - 66 0.438034 5 Li px 47 -0.401061 3 H px - 49 0.396872 3 H pz 154 -0.397092 8 H px + 9 -1.431319 1 Li pz 52 -1.420085 4 H s + 32 1.378833 2 H s 7 1.325543 1 Li px + 13 0.999458 1 Li pz 11 -0.970175 1 Li px + 127 -0.803667 7 Li s 69 0.796445 5 Li s + 131 -0.684976 7 Li s 73 0.604460 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.730788D-01 - MO Center= -8.4D-01, -1.5D+00, -9.4D-01, r^2= 9.0D+00 + Vector 95 Occ=0.000000D+00 E= 4.740401D-01 + MO Center= -8.0D-01, -8.8D-01, -7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.913349 7 Li s 73 6.722415 5 Li s - 32 -5.332234 2 H s 33 -5.034988 2 H s - 52 5.047559 4 H s 127 4.896969 7 Li s - 69 -4.576595 5 Li s 53 4.291892 4 H s - 7 -4.190162 1 Li px 9 3.928446 1 Li pz + 73 7.211547 5 Li s 131 -7.109832 7 Li s + 32 -5.125314 2 H s 52 5.094365 4 H s + 33 -5.039884 2 H s 69 -4.828423 5 Li s + 127 4.804003 7 Li s 53 4.761003 4 H s + 9 4.180278 1 Li pz 7 -3.704364 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.919942D-01 - MO Center= -3.6D-01, -3.3D-01, -2.8D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.964632D-01 + MO Center= -5.5D-01, -1.4D+00, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.486305 1 Li dzz 24 3.311428 1 Li dxx - 9 2.934491 1 Li pz 97 2.766975 6 Li pz - 102 2.477876 6 Li s 95 2.298699 6 Li px - 7 2.253357 1 Li px 117 -1.980236 6 Li dzz - 6 -1.910655 1 Li s 32 -1.874299 2 H s + 24 3.673003 1 Li dxx 29 3.610594 1 Li dzz + 7 3.374628 1 Li px 9 3.032647 1 Li pz + 95 2.960892 6 Li px 97 2.550400 6 Li pz + 102 2.562674 6 Li s 52 -2.436949 4 H s + 112 -2.396670 6 Li dxx 114 -2.250433 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.080293D-01 - MO Center= 5.1D-01, 2.3D+00, 5.3D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.976706D-01 + MO Center= 6.9D-01, 3.5D+00, 7.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.965194 6 Li s 53 -5.576028 4 H s - 33 -5.500538 2 H s 94 2.360150 6 Li s - 99 -1.869257 6 Li px 101 -1.833552 6 Li pz - 68 1.757302 5 Li pz 124 1.758229 7 Li px - 88 1.636445 5 Li dzz 141 1.639415 7 Li dxx + 98 4.631173 6 Li s 33 -3.924693 2 H s + 53 -3.863058 4 H s 102 -1.863679 6 Li s + 94 1.565629 6 Li s 14 1.297187 1 Li s + 6 1.183687 1 Li s 99 -1.124811 6 Li px + 101 -1.119550 6 Li pz 68 1.078366 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.321456D-01 + MO Center= 6.3D-01, 3.0D+00, 5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.243823 2 H s 53 4.125044 4 H s + 98 -3.627303 6 Li s 42 3.201299 3 H s + 149 -3.146848 8 H s 102 -2.935572 6 Li s + 32 2.810109 2 H s 14 2.781979 1 Li s + 52 2.674694 4 H s 150 2.579968 8 H s + + Vector 99 Occ=0.000000D+00 E= 5.354886D-01 + MO Center= -3.0D-01, -1.2D+00, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.374929 5 Li s 131 -3.110175 7 Li s + 124 2.601086 7 Li px 141 2.436607 7 Li dxx + 65 2.416574 5 Li s 68 -2.305450 5 Li pz + 88 -2.301732 5 Li dzz 7 2.230606 1 Li px + 9 -2.133640 1 Li pz 123 -2.092541 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.390448D-01 + MO Center= 1.6D-01, 1.2D-01, 2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.412834 4 H s 33 7.007427 2 H s + 102 5.462865 6 Li s 52 5.226133 4 H s + 32 4.752662 2 H s 98 -4.632367 6 Li s + 14 -3.351503 1 Li s 112 -2.882600 6 Li dxx + 117 -2.761710 6 Li dzz 95 2.660642 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.193496D-01 + MO Center= 1.9D-01, -1.5D+00, -3.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.316719 4 H s 32 8.806395 2 H s + 97 -3.772515 6 Li pz 95 3.465122 6 Li px + 33 3.223820 2 H s 68 3.113075 5 Li pz + 53 -3.037721 4 H s 65 3.029580 5 Li s + 123 -2.989597 7 Li s 124 -2.769476 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.358348D-01 + MO Center= -8.6D-02, -1.5D+00, 1.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.514419 2 H s 52 7.537613 4 H s + 94 -5.933232 6 Li s 124 -3.553503 7 Li px + 6 -3.369756 1 Li s 68 -3.355277 5 Li pz + 33 3.120055 2 H s 95 3.049455 6 Li px + 97 2.767124 6 Li pz 123 -2.680977 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.654888D-01 + MO Center= -3.3D-02, -1.3D+00, 1.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.213362 2 H s 52 -0.950018 4 H s + 38 0.831170 2 H py 58 -0.813250 4 H py + 73 0.622443 5 Li s 131 -0.583240 7 Li s + 123 -0.452367 7 Li s 95 0.443861 6 Li px + 113 0.398745 6 Li dxy 116 -0.396616 6 Li dyz + + Vector 104 Occ=0.000000D+00 E= 7.006678D-01 + MO Center= 8.4D-03, -1.3D+00, -5.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848865 4 H py 38 0.829952 2 H py + 32 0.823311 2 H s 52 0.725931 4 H s + 14 -0.687194 1 Li s 94 -0.678618 6 Li s + 102 0.564108 6 Li s 87 -0.467247 5 Li dyz + 142 -0.451936 7 Li dxy 116 0.354564 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.589693D-01 + MO Center= -3.9D-01, -1.5D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.026502 2 H s 52 -2.674625 4 H s + 9 -1.740860 1 Li pz 7 1.725231 1 Li px + 24 1.412687 1 Li dxx 29 -1.312534 1 Li dzz + 95 0.961550 6 Li px 57 0.875997 4 H px + 39 -0.862946 2 H pz 33 0.803344 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.106512D-01 + MO Center= 2.0D-01, -1.3D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.308686 2 H s 53 -1.087737 4 H s + 95 1.065820 6 Li px 112 -1.031022 6 Li dxx + 117 1.033889 6 Li dzz 32 1.020731 2 H s + 97 -1.011587 6 Li pz 52 -0.988230 4 H s + 59 -0.813059 4 H pz 37 0.796129 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.219681D-01 + MO Center= -1.2D-01, -8.5D-01, -1.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.524134 1 Li s 52 -2.420061 4 H s + 32 -2.379282 2 H s 33 1.595434 2 H s + 53 1.547251 4 H s 98 -1.435854 6 Li s + 102 1.408525 6 Li s 14 -1.268603 1 Li s + 7 1.137435 1 Li px 9 1.102667 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.309556D-01 + MO Center= 7.1D-01, 4.0D+00, 7.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.504148 6 Li s 98 -1.565475 6 Li s + 33 1.276759 2 H s 53 1.278380 4 H s + 131 -0.995732 7 Li s 73 -0.899797 5 Li s + 6 0.818611 1 Li s 32 -0.749479 2 H s + 52 -0.746857 4 H s 148 -0.726028 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.524987D-01 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.849130 3 H pz 156 0.848938 8 H pz + 47 0.844679 3 H px 154 -0.844861 8 H px + 33 0.273937 2 H s 53 -0.250255 4 H s + 32 0.241843 2 H s 52 -0.226299 4 H s + 73 -0.196597 5 Li s 131 0.190947 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.533929D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.186675 3 H py 155 -1.188318 8 H py + 102 -0.418468 6 Li s 94 -0.376852 6 Li s + 131 0.369699 7 Li s 73 0.366258 5 Li s + 14 -0.316859 1 Li s 32 0.299392 2 H s + 52 0.286693 4 H s 10 0.229041 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.918694D-01 + MO Center= -1.7D-01, -1.4D+00, -7.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.640057 7 Li s 65 1.525306 5 Li s + 94 -1.122353 6 Li s 127 1.043012 7 Li s + 33 -0.999086 2 H s 115 0.990947 6 Li dyy + 53 -0.976700 4 H s 98 -0.966363 6 Li s + 69 0.939821 5 Li s 37 0.706895 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115248D+00 + MO Center= -6.9D-02, -1.4D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.993877 5 Li dxy 139 -0.808315 7 Li dyz + 81 0.788065 5 Li dyz 110 -0.678084 6 Li dyz + 136 -0.667474 7 Li dxy 107 0.484845 6 Li dxy + 84 -0.446174 5 Li dxy 145 0.364892 7 Li dyz + 87 -0.245928 5 Li dyz 116 0.223177 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119641D+00 + MO Center= -4.9D-01, -1.4D+00, 2.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.929309 7 Li dyz 107 0.845987 6 Li dxy + 110 0.749130 6 Li dyz 78 -0.739586 5 Li dxy + 136 -0.696971 7 Li dxy 81 -0.550942 5 Li dyz + 14 0.482026 1 Li s 145 0.426857 7 Li dyz + 113 -0.404216 6 Li dxy 116 -0.381997 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127178D+00 + MO Center= -1.5D+00, -1.4D+00, 4.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.861397 6 Li s 33 -1.504155 2 H s + 98 1.465313 6 Li s 102 -1.400302 6 Li s + 137 0.907942 7 Li dxz 32 -0.875931 2 H s + 95 -0.848919 6 Li px 73 0.828856 5 Li s + 140 0.698484 7 Li dzz 115 -0.632585 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130688D+00 + MO Center= 3.4D-01, -1.4D+00, -1.6D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.258391 4 H s 33 -1.981699 2 H s + 131 -1.717443 7 Li s 73 1.505699 5 Li s + 52 1.072563 4 H s 79 -1.022989 5 Li dxz + 97 0.888307 6 Li pz 32 -0.865700 2 H s + 68 -0.738816 5 Li pz 85 0.715808 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134414D+00 + MO Center= 3.6D-01, -1.3D+00, -3.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.081482 6 Li dyz 78 0.997302 5 Li dxy + 107 0.942871 6 Li dxy 102 0.898996 6 Li s + 139 0.854372 7 Li dyz 116 -0.649042 6 Li dyz + 113 -0.591345 6 Li dxy 84 -0.502132 5 Li dxy + 145 -0.425281 7 Li dyz 94 -0.400063 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.141311D+00 + MO Center= -8.6D-02, -1.3D+00, 1.5D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.005684 6 Li dxy 33 0.950629 2 H s + 139 0.929620 7 Li dyz 78 -0.793879 5 Li dxy + 110 -0.793748 6 Li dyz 53 -0.602923 4 H s + 145 -0.483014 7 Li dyz 32 0.465052 2 H s + 81 0.466458 5 Li dyz 113 -0.427780 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.144150D+00 + MO Center= -4.7D-01, -1.4D+00, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967514 1 Li s 14 -3.830880 1 Li s + 10 1.941454 1 Li s 27 -1.587079 1 Li dyy + 73 1.577628 5 Li s 131 1.550097 7 Li s + 123 -1.002319 7 Li s 79 -0.877315 5 Li dxz + 23 -0.858179 1 Li dzz 29 -0.858415 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146374D+00 + MO Center= 3.7D-01, -1.3D+00, 2.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.484515 6 Li s 6 -2.985728 1 Li s + 65 2.414500 5 Li s 123 2.249441 7 Li s + 53 -2.068613 4 H s 98 1.983781 6 Li s + 14 1.853215 1 Li s 102 -1.854342 6 Li s + 115 -1.675989 6 Li dyy 33 -1.622844 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.161153D+00 + MO Center= -3.1D-01, -1.4D+00, -4.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.873729 4 H s 33 2.816990 2 H s + 65 2.789475 5 Li s 123 -2.754907 7 Li s + 32 1.805498 2 H s 52 -1.764871 4 H s + 69 1.467065 5 Li s 127 -1.355460 7 Li s + 135 0.996278 7 Li dxx 97 -0.963414 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.167376D+00 + MO Center= -6.3D-01, -1.4D+00, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.238004 7 Li dxy 81 1.180396 5 Li dyz + 102 0.668761 6 Li s 142 -0.629814 7 Li dxy + 87 -0.597186 5 Li dyz 139 -0.535616 7 Li dyz + 33 -0.488281 2 H s 98 0.480072 6 Li s + 78 -0.474821 5 Li dxy 107 0.474470 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.175231D+00 + MO Center= 5.0D-01, -1.3D+00, 6.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.894557 1 Li s 94 -1.796091 6 Li s + 108 1.774783 6 Li dxz 123 1.632703 7 Li s + 114 -1.509078 6 Li dxz 14 -1.340978 1 Li s + 65 1.202348 5 Li s 102 0.956345 6 Li s + 97 0.756332 6 Li pz 95 0.710455 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179205D+00 + MO Center= -5.2D-03, -1.4D+00, -2.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.103275 5 Li dyz 136 -1.031584 7 Li dxy + 110 0.862758 6 Li dyz 107 -0.828711 6 Li dxy + 87 -0.615072 5 Li dyz 142 0.584756 7 Li dxy + 116 -0.536839 6 Li dyz 113 0.517234 6 Li dxy + 78 -0.306880 5 Li dxy 139 0.298809 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.191249D+00 + MO Center= -7.1D-01, -1.5D+00, -8.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.702786 5 Li s 123 -2.514078 7 Li s + 69 1.900247 5 Li s 127 -1.830378 7 Li s + 73 -1.786904 5 Li s 131 1.699370 7 Li s + 13 1.195412 1 Li pz 11 -1.179666 1 Li px + 86 -1.035918 5 Li dyy 85 -1.007962 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196474D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.321794 1 Li dyz 19 1.295231 1 Li dxy + 6 0.861952 1 Li s 28 -0.758160 1 Li dyz + 25 -0.745067 1 Li dxy 94 -0.608990 6 Li s + 27 -0.467985 1 Li dyy 14 -0.431538 1 Li s + 20 -0.428331 1 Li dxz 26 0.396864 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205613D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.261167 6 Li s 6 -3.687077 1 Li s + 10 -1.796819 1 Li s 112 -1.759067 6 Li dxx + 117 -1.763014 6 Li dzz 115 -1.685832 6 Li dyy + 27 1.630624 1 Li dyy 65 -1.624863 5 Li s + 26 -1.560787 1 Li dxz 123 -1.508661 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244522D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.411985 1 Li dxy 22 -1.387723 1 Li dyz + 25 -0.967222 1 Li dxy 28 0.954351 1 Li dyz + 145 0.372827 7 Li dyz 84 -0.366658 5 Li dxy + 123 -0.341153 7 Li s 65 0.287184 5 Li s + 33 0.228755 2 H s 87 0.219458 5 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.276406D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.976603 5 Li s 131 -1.761422 7 Li s + 15 -1.142818 1 Li px 17 1.143438 1 Li pz + 33 1.067678 2 H s 52 0.995164 4 H s + 23 0.884483 1 Li dzz 123 -0.874362 7 Li s + 18 -0.862668 1 Li dxx 53 -0.772745 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330577D+00 + MO Center= -7.9D-01, -1.3D+00, -7.8D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.986214 5 Li s 123 4.968351 7 Li s + 14 4.137368 1 Li s 6 -3.579807 1 Li s + 94 -2.060742 6 Li s 131 -1.881291 7 Li s + 73 -1.760294 5 Li s 27 1.712777 1 Li dyy + 26 1.507382 1 Li dxz 33 -1.445569 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343788D+00 + MO Center= 7.5D-01, 4.4D+00, 7.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.423054 3 H s 148 -6.422077 8 H s + 47 2.798885 3 H px 49 2.789783 3 H pz + 154 2.799171 8 H px 156 2.790084 8 H pz + 14 1.696713 1 Li s 65 1.336215 5 Li s + 123 1.342268 7 Li s 102 -1.138616 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.410920D+00 + MO Center= -2.5D-01, -1.4D+00, -6.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.816276 5 Li s 123 5.000996 7 Li s + 94 -3.299020 6 Li s 83 -2.317008 5 Li dxx + 86 -2.154125 5 Li dyy 88 -2.070967 5 Li dzz + 146 -2.006579 7 Li dzz 98 -1.913089 6 Li s + 144 -1.865496 7 Li dyy 141 -1.786911 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.451978D+00 + MO Center= -3.7D-01, -1.4D+00, 6.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.597950 7 Li s 65 -9.088555 5 Li s + 141 -3.852745 7 Li dxx 146 -3.871526 7 Li dzz + 144 -3.627240 7 Li dyy 83 3.315383 5 Li dxx + 88 3.326530 5 Li dzz 86 3.096444 5 Li dyy + 135 -2.231123 7 Li dxx 33 2.015453 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507655D+00 + MO Center= -4.0D-01, -1.4D+00, -6.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.401292 5 Li s 123 11.470355 7 Li s + 6 7.564943 1 Li s 94 6.590472 6 Li s + 88 -5.036570 5 Li dzz 33 4.680541 2 H s + 53 4.687368 4 H s 141 -4.671898 7 Li dxx + 83 -4.270721 5 Li dxx 86 -4.243001 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535325D+00 + MO Center= 5.4D-01, -1.3D+00, 4.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.163986 6 Li s 112 -6.932091 6 Li dxx + 117 -6.917468 6 Li dzz 65 -6.334209 5 Li s + 115 -6.227238 6 Li dyy 6 6.125138 1 Li s + 123 -5.628770 7 Li s 109 -3.645378 6 Li dyy + 90 -3.391279 6 Li s 106 -3.010254 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542531D+00 + MO Center= -5.4D-01, -1.4D+00, -3.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.630725 7 Li s 65 12.213876 5 Li s + 141 4.627043 7 Li dxx 88 -4.482233 5 Li dzz + 146 4.279211 7 Li dzz 83 -4.126762 5 Li dxx + 144 4.023416 7 Li dyy 86 -3.898621 5 Li dyy + 138 2.408157 7 Li dyy 80 -2.317349 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.630985D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.332597 1 Li s 24 -7.748512 1 Li dxx + 29 -7.772215 1 Li dzz 94 -7.742868 6 Li s + 27 -6.471506 1 Li dyy 21 -3.977395 1 Li dyy + 2 -3.658889 1 Li s 117 3.544250 6 Li dzz + 112 3.523525 6 Li dxx 18 -3.257124 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.248432D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.798325 6 Li s 41 -1.437605 3 H s + 148 -1.418404 8 H s 131 -1.372573 7 Li s + 73 -1.286915 5 Li s 33 1.132467 2 H s + 40 1.124363 3 H s 147 1.121149 8 H s + 53 1.105022 4 H s 42 1.040640 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368331D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.704865 3 H s 148 -3.708456 8 H s + 102 2.316212 6 Li s 149 1.981213 8 H s + 42 -1.970410 3 H s 14 -1.729140 1 Li s + 150 -1.383771 8 H s 43 1.342057 3 H s + 40 -1.096462 3 H s 147 1.099906 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.429756D+00 + MO Center= 2.7D-01, -1.4D+00, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.435306 4 H s 32 4.353274 2 H s + 51 -2.451948 4 H s 31 -1.949473 2 H s + 68 -1.791501 5 Li pz 97 1.479235 6 Li pz + 124 -1.436507 7 Li px 53 1.386422 4 H s + 117 -1.351181 6 Li dzz 50 1.318284 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.446528D+00 + MO Center= -2.5D-01, -1.4D+00, 2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.502637 2 H s 52 -4.239927 4 H s + 31 -2.419057 2 H s 51 1.881581 4 H s + 95 1.781873 6 Li px 124 -1.625393 7 Li px + 33 1.617139 2 H s 97 -1.465846 6 Li pz + 30 1.313601 2 H s 68 1.228301 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.236722D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.924939 6 Li s 41 -0.559878 3 H s + 148 -0.548555 8 H s 44 -0.518303 3 H px + 151 0.519946 8 H px 46 -0.516621 3 H pz + 153 0.518269 8 H pz 98 -0.432226 6 Li s + 131 -0.429710 7 Li s 73 -0.409470 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543533D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.848787 7 Li s 73 0.836171 5 Li s + 44 0.590779 3 H px 46 -0.593210 3 H pz + 151 0.587132 8 H px 153 -0.589481 8 H pz + 17 0.307956 1 Li pz 15 -0.301896 1 Li px + 47 -0.284107 3 H px 49 0.285309 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563673D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.365118 6 Li s 33 -1.109634 2 H s + 53 -1.084209 4 H s 45 -0.829684 3 H py + 152 -0.831787 8 H py 48 0.408540 3 H py + 155 0.407639 8 H py 99 -0.335857 6 Li px + 101 -0.335052 6 Li pz 94 0.310686 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698332D+00 + MO Center= 5.8D-04, -1.4D+00, -4.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881519 2 H py 55 -0.875457 4 H py + 38 -0.555902 2 H py 58 0.549896 4 H py + 113 -0.127747 6 Li dxy 116 0.128333 6 Li dyz + 32 -0.125002 2 H s 52 0.110756 4 H s + 87 -0.104499 5 Li dyz 142 0.102941 7 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.722857D+00 + MO Center= 1.4D-02, -1.4D+00, -1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.885262 4 H py 35 0.880451 2 H py + 38 -0.571205 2 H py 58 -0.572115 4 H py + 32 -0.138116 2 H s 87 0.138295 5 Li dyz + 96 0.137968 6 Li py 142 0.135196 7 Li dxy + 14 0.127573 1 Li s 102 -0.128016 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825562D+00 + MO Center= 2.4D-01, -1.4D+00, -3.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.488773 1 Li s 54 -0.945277 4 H px + 57 0.709823 4 H px 36 -0.705284 2 H pz + 7 0.662708 1 Li px 52 -0.619605 4 H s + 10 -0.603413 1 Li s 39 0.530570 2 H pz + 9 0.478276 1 Li pz 102 0.472834 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.837575D+00 + MO Center= -2.7D-01, -1.4D+00, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.998668 2 H pz 131 0.916400 7 Li s + 73 -0.888942 5 Li s 54 -0.784637 4 H px + 39 -0.760079 2 H pz 32 0.746474 2 H s + 9 -0.701627 1 Li pz 52 -0.654862 4 H s + 57 0.594705 4 H px 7 0.540855 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.848294D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642322 8 H px 153 0.645323 8 H pz + 44 0.639095 3 H px 46 -0.642021 3 H pz + 156 -0.468115 8 H pz 47 -0.464566 3 H px + 49 0.466684 3 H pz 154 0.465927 8 H px + 73 0.091730 5 Li s 131 -0.089332 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849049D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902853 3 H py 152 -0.899610 8 H py + 48 -0.656850 3 H py 155 0.653707 8 H py + 102 0.193954 6 Li s 131 -0.152418 7 Li s + 73 -0.140178 5 Li s 10 -0.103458 1 Li s + 14 0.101527 1 Li s 32 -0.088890 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.994391D+00 + MO Center= 5.9D-01, -1.4D+00, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.528093 5 Li s 56 -1.120678 4 H pz + 59 1.016385 4 H pz 94 -0.842789 6 Li s + 123 -0.757810 7 Li s 34 0.637973 2 H px + 37 -0.583633 2 H px 86 -0.460617 5 Li dyy + 131 0.432194 7 Li s 73 -0.400611 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.004953D+00 + MO Center= -5.4D-01, -1.4D+00, 6.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.739047 6 Li s 123 -1.580798 7 Li s + 34 1.050091 2 H px 37 -0.965857 2 H px + 65 -0.877698 5 Li s 115 -0.755406 6 Li dyy + 117 -0.621175 6 Li dzz 6 0.572022 1 Li s + 112 -0.520354 6 Li dxx 56 0.512153 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.316588D+00 + MO Center= -2.8D-01, -1.4D+00, -1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.125449 6 Li s 123 3.007825 7 Li s + 65 2.879184 5 Li s 6 -1.546551 1 Li s + 33 -0.966584 2 H s 53 -0.929128 4 H s + 89 -0.930874 6 Li s 118 -0.874834 7 Li s + 60 -0.831127 5 Li s 90 0.742455 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.337989D+00 + MO Center= -6.7D-01, -1.4D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.355911 5 Li s 123 -3.296374 7 Li s + 60 -1.146414 5 Li s 118 1.131201 7 Li s + 61 0.912974 5 Li s 119 -0.903114 7 Li s + 73 0.864518 5 Li s 131 -0.858198 7 Li s + 83 -0.841618 5 Li dxx 86 -0.841905 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371498D+00 + MO Center= -7.7D-01, -1.5D+00, -8.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.301245 1 Li s 65 1.658280 5 Li s + 123 1.570599 7 Li s 1 -1.237200 1 Li s + 102 -1.037480 6 Li s 2 1.022121 1 Li s + 98 0.848458 6 Li s 27 -0.825327 1 Li dyy + 24 -0.773962 1 Li dxx 29 -0.771001 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.428077D+00 + MO Center= 1.2D-01, -1.4D+00, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.648182 1 Li s 94 2.641747 6 Li s + 89 -1.195087 6 Li s 90 1.072629 6 Li s + 1 -0.860031 1 Li s 106 -0.713713 6 Li dxx + 111 -0.707396 6 Li dzz 27 -0.691520 1 Li dyy + 24 -0.673444 1 Li dxx 29 -0.668805 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.038974D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641826 3 H s 148 -1.642672 8 H s + 47 0.935179 3 H px 49 0.932143 3 H pz + 154 0.934565 8 H px 156 0.931512 8 H pz + 44 -0.821810 3 H px 46 -0.819144 3 H pz + 151 -0.821060 8 H px 153 -0.818374 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782128D+00 - MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781847D+00 + MO Center= -3.1D+00, -1.4D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586973 5 Li s 61 0.436855 5 Li s + 118 0.586959 7 Li s 119 0.436908 7 Li s + 123 0.069122 7 Li s 33 0.054932 2 H s + 131 -0.052188 7 Li s 141 -0.039491 7 Li dxx + 146 -0.034290 7 Li dzz 144 -0.032036 7 Li dyy + 98 -0.029250 6 Li s 32 0.027795 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780671D+00 - MO Center= -3.1D+00, -1.5D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781027D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586965 7 Li s 119 0.436828 7 Li s + 60 0.586965 5 Li s 61 0.436865 5 Li s + 65 0.069931 5 Li s 53 0.052664 4 H s + 73 -0.050560 5 Li s 88 -0.039922 5 Li dzz + 83 -0.034344 5 Li dxx 86 -0.032100 5 Li dyy + 98 -0.029023 6 Li s 52 0.027805 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771851D+00 - MO Center= 8.9D-01, -7.8D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771890D+00 + MO Center= 9.9D-01, -1.3D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587377 6 Li s 90 0.434318 6 Li s + 89 0.587380 6 Li s 90 0.434291 6 Li s + 94 0.075148 6 Li s 33 0.048628 2 H s + 53 0.047109 4 H s 112 -0.045564 6 Li dxx + 117 -0.045606 6 Li dzz 115 -0.037577 6 Li dyy + 102 -0.029954 6 Li s 32 0.025588 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751645D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751713D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587411 1 Li s 2 0.432883 1 Li s + 1 0.587404 1 Li s 2 0.432877 1 Li s + 6 0.100134 1 Li s 29 -0.049577 1 Li dzz + 24 -0.049157 1 Li dxx 27 -0.041030 1 Li dyy + 14 -0.039364 1 Li s 98 -0.027027 6 Li s + 10 0.025543 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.420166D-01 - MO Center= 9.1D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.369678D-01 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246461 3 H s 148 0.247125 8 H s - 102 0.212259 6 Li s 42 0.199625 3 H s - 40 0.182336 3 H s 147 0.181696 8 H s - 149 0.178618 8 H s + 41 0.247247 3 H s 148 0.247521 8 H s + 42 0.191389 3 H s 149 0.183125 8 H s + 40 0.182169 3 H s 147 0.181864 8 H s + 102 0.141634 6 Li s 73 -0.063443 5 Li s + 131 -0.061576 7 Li s 98 0.055499 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899228D-01 - MO Center= -6.9D-02, -1.3D+00, -8.9D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900869D-01 + MO Center= -1.2D-01, -1.4D+00, 5.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.348544 4 H s 32 0.346134 2 H s - 31 0.165326 2 H s 51 0.165807 4 H s - 6 0.162153 1 Li s 94 0.150171 6 Li s + 32 0.366739 2 H s 52 0.329054 4 H s + 31 0.173669 2 H s 6 0.163127 1 Li s + 51 0.157266 4 H s 94 0.145096 6 Li s + 30 0.121073 2 H s 50 0.109987 4 H s + 90 -0.084328 6 Li s 123 0.083692 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.627994D-01 - MO Center= -7.5D-02, -1.3D+00, -8.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629589D-01 + MO Center= 7.2D-02, -1.4D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.371759 2 H s 52 -0.369136 4 H s - 31 0.186156 2 H s 51 -0.185339 4 H s + 52 -0.382680 4 H s 32 0.356259 2 H s + 51 -0.192657 4 H s 31 0.178750 2 H s + 65 -0.133171 5 Li s 50 -0.129268 4 H s + 123 0.122053 7 Li s 30 0.119543 2 H s + 61 0.059919 5 Li s 119 -0.056058 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580316D-01 - MO Center= 2.3D-03, -1.6D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.581540D-01 + MO Center= -1.8D+00, -1.4D+00, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.525145 5 Li s 65 0.482915 5 Li s - 127 0.384952 7 Li s 123 0.340482 7 Li s - 102 -0.312574 6 Li s 73 0.283353 5 Li s - 53 -0.247382 4 H s 68 -0.214452 5 Li pz - 33 -0.167228 2 H s + 127 0.521462 7 Li s 123 0.476131 7 Li s + 69 0.394798 5 Li s 65 0.352976 5 Li s + 102 -0.302954 6 Li s 131 0.264252 7 Li s + 33 -0.255127 2 H s 124 -0.208071 7 Li px + 53 -0.177016 4 H s 68 -0.151061 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.548654D-01 - MO Center= -1.9D+00, -1.6D+00, 6.9D-02, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550466D-01 + MO Center= -7.9D-02, -1.4D+00, -1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.571442 7 Li s 73 -0.487360 5 Li s - 123 0.478688 7 Li s 127 0.476806 7 Li s - 65 -0.341692 5 Li s 69 -0.322977 5 Li s - 33 -0.265934 2 H s 15 0.238556 1 Li px - 124 -0.234419 7 Li px 17 -0.231053 1 Li pz + 73 0.566403 5 Li s 131 -0.525073 7 Li s + 65 0.471096 5 Li s 69 0.462371 5 Li s + 123 -0.353678 7 Li s 127 -0.340653 7 Li s + 53 -0.255060 4 H s 17 0.247244 1 Li pz + 68 -0.235303 5 Li pz 15 -0.228662 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.446780D-01 - MO Center= 1.6D+00, -5.8D-01, 1.5D+00, r^2= 8.7D+00 + Vector 10 Occ=0.000000D+00 E=-1.457954D-01 + MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.678157 6 Li s 14 -0.540844 1 Li s - 102 0.343762 6 Li s 94 0.320014 6 Li s - 10 -0.201074 1 Li s 6 -0.194885 1 Li s - 99 0.163430 6 Li px 101 0.155019 6 Li pz + 98 0.770459 6 Li s 14 -0.544271 1 Li s + 102 0.378382 6 Li s 94 0.270079 6 Li s + 10 -0.256923 1 Li s 6 -0.176478 1 Li s + 97 0.148742 6 Li pz 73 0.141437 5 Li s + 95 0.141979 6 Li px 101 0.130306 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.251284D-01 - MO Center= -2.2D-01, -2.0D+00, -3.1D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253838D-01 + MO Center= -2.6D-01, -1.9D+00, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.524197 1 Li s 102 -0.469569 6 Li s - 98 0.342788 6 Li s 100 -0.296519 6 Li py - 10 0.287495 1 Li s 53 -0.254193 4 H s - 33 -0.240930 2 H s 71 -0.198313 5 Li py - 129 -0.187267 7 Li py + 14 0.414784 1 Li s 100 -0.325821 6 Li py + 102 -0.317437 6 Li s 98 0.279114 6 Li s + 10 0.217055 1 Li s 129 -0.205664 7 Li py + 53 -0.193885 4 H s 71 -0.188253 5 Li py + 33 -0.175577 2 H s 12 -0.121616 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.223810D-01 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.228627D-01 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.946105 1 Li s 10 0.911903 1 Li s - 131 -0.435625 7 Li s 73 -0.399545 5 Li s - 33 -0.201125 2 H s 53 -0.199440 4 H s - 70 -0.181167 5 Li px 100 0.181975 6 Li py - 130 -0.176479 7 Li pz 6 0.171072 1 Li s + 14 1.089880 1 Li s 10 0.879113 1 Li s + 73 -0.476394 5 Li s 131 -0.407020 7 Li s + 53 -0.262722 4 H s 33 -0.250685 2 H s + 6 0.204187 1 Li s 130 -0.179767 7 Li pz + 70 -0.176146 5 Li px 95 0.143210 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081821D-01 - MO Center= 1.3D-01, -1.1D+00, 7.6D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081428D-01 + MO Center= 1.7D-01, -1.3D+00, 1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.611207 4 H s 33 0.583915 2 H s - 101 -0.458273 6 Li pz 99 0.450351 6 Li px - 70 0.302721 5 Li px 130 -0.296725 7 Li pz - 73 -0.279922 5 Li s 131 0.269660 7 Li s - 105 -0.188215 6 Li pz 103 0.184889 6 Li px + 33 0.594517 2 H s 53 -0.585876 4 H s + 99 0.448872 6 Li px 101 -0.444928 6 Li pz + 70 0.324000 5 Li px 130 -0.320110 7 Li pz + 131 0.259814 7 Li s 73 -0.244781 5 Li s + 105 -0.154729 6 Li pz 128 -0.152832 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.035983D-01 - MO Center= -6.9D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037656D-01 + MO Center= -6.6D-01, -1.5D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.467423 5 Li py 129 -0.459350 7 Li py - 67 0.182949 5 Li py 125 -0.182277 7 Li py - 70 -0.167072 5 Li px 130 0.163215 7 Li pz + 71 0.498584 5 Li py 129 -0.497438 7 Li py + 131 -0.322767 7 Li s 73 0.311430 5 Li s + 125 -0.193430 7 Li py 67 0.191488 5 Li py + 17 0.101721 1 Li pz 15 -0.099284 1 Li px + 63 0.090720 5 Li py 121 -0.089700 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.941182D-02 - MO Center= 1.3D-01, -7.1D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.979528D-02 + MO Center= 4.0D-01, -9.6D-01, 3.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.046529 6 Li s 33 -1.409804 2 H s - 53 -1.388838 4 H s 14 -0.756832 1 Li s - 98 0.684669 6 Li s 100 -0.668666 6 Li py - 43 0.640583 3 H s 150 -0.562466 8 H s - 69 0.538861 5 Li s 127 0.516630 7 Li s + 100 0.908140 6 Li py 33 0.877157 2 H s + 53 0.880253 4 H s 14 -0.805949 1 Li s + 43 -0.694012 3 H s 102 0.610926 6 Li s + 150 0.608722 8 H s 98 -0.513886 6 Li s + 12 -0.378417 1 Li py 127 -0.313068 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.584057D-02 - MO Center= 4.7D-01, -8.8D-01, 5.0D-01, r^2= 2.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.752575D-02 + MO Center= 3.5D-01, -8.5D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.862670 1 Li s 102 -1.307772 6 Li s - 100 -0.932905 6 Li py 98 0.895374 6 Li s - 131 -0.435642 7 Li s 73 -0.428467 5 Li s - 12 0.416652 1 Li py 104 -0.334173 6 Li py - 150 -0.334479 8 H s 43 0.330568 3 H s + 102 2.708671 6 Li s 14 -1.916694 1 Li s + 33 -1.008987 2 H s 53 -1.004022 4 H s + 127 0.545228 7 Li s 103 -0.536123 6 Li px + 69 0.528678 5 Li s 105 -0.527170 6 Li pz + 128 0.512384 7 Li px 72 0.501738 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.678834D-02 - MO Center= 4.2D-01, -9.1D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.643581D-02 + MO Center= 4.3D-01, -1.2D+00, 4.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.668208 7 Li s 73 -2.123086 5 Li s - 53 1.483223 4 H s 33 -1.379610 2 H s - 17 -1.196187 1 Li pz 15 1.027434 1 Li px - 101 0.869400 6 Li pz 99 -0.769621 6 Li px - 134 -0.665646 7 Li pz 70 0.608973 5 Li px + 131 -3.064598 7 Li s 73 2.894747 5 Li s + 53 -1.505814 4 H s 33 1.444495 2 H s + 17 1.245284 1 Li pz 15 -1.185728 1 Li px + 101 -0.822141 6 Li pz 99 0.798421 6 Li px + 134 0.699978 7 Li pz 69 0.688170 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.584499D-02 - MO Center= 1.6D-01, 1.6D-02, 1.0D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.384078D-02 + MO Center= -4.7D-01, -8.0D-01, -4.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.092100 1 Li s 73 -2.595888 5 Li s - 131 -2.261823 7 Li s 43 1.089712 3 H s - 150 -1.035503 8 H s 102 -0.963058 6 Li s - 15 0.905500 1 Li px 33 -0.723879 2 H s - 17 0.718051 1 Li pz 16 0.580260 1 Li py + 14 7.847371 1 Li s 73 -3.394062 5 Li s + 131 -3.014230 7 Li s 15 1.231580 1 Li px + 17 1.060163 1 Li pz 33 -0.893283 2 H s + 53 -0.873092 4 H s 76 -0.791729 5 Li pz + 102 -0.759515 6 Li s 132 -0.728351 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.143806D-02 - MO Center= 1.2D-01, 5.2D-01, 1.8D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.183057D-02 + MO Center= 1.1D-01, 7.4D-02, 9.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.416157 6 Li s 73 -1.827656 5 Li s - 131 -1.779374 7 Li s 14 0.854215 1 Li s - 150 0.718989 8 H s 12 -0.664150 1 Li py - 43 -0.552280 3 H s 76 -0.540437 5 Li pz - 103 -0.542370 6 Li px 132 -0.533131 7 Li px + 102 5.324117 6 Li s 14 -2.800188 1 Li s + 73 -1.100818 5 Li s 131 -1.060231 7 Li s + 150 0.962836 8 H s 43 -0.947200 3 H s + 12 -0.890393 1 Li py 103 -0.799049 6 Li px + 105 -0.773662 6 Li pz 16 -0.665565 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.732781D-02 - MO Center= 7.9D-01, -3.8D-01, 8.0D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.534291D-02 + MO Center= 1.4D+00, -5.2D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.732013 6 Li s 131 -0.994648 7 Li s - 73 -0.955438 5 Li s 12 0.913576 1 Li py - 98 -0.764363 6 Li s 150 0.707575 8 H s - 43 -0.533653 3 H s 16 0.508139 1 Li py - 129 -0.481598 7 Li py 71 -0.471643 5 Li py + 102 6.410370 6 Li s 14 -4.311421 1 Li s + 150 0.880268 8 H s 43 -0.752124 3 H s + 12 0.746105 1 Li py 103 -0.716636 6 Li px + 105 -0.708067 6 Li pz 73 -0.696014 5 Li s + 17 -0.639365 1 Li pz 98 -0.600032 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.042955D-02 - MO Center= 1.5D-01, -1.6D+00, 9.2D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.111408D-02 + MO Center= -1.2D-01, -6.4D-01, -8.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.125337 1 Li s 102 -2.125385 6 Li s - 98 1.778058 6 Li s 33 -1.720166 2 H s - 53 -1.700978 4 H s 43 -1.176549 3 H s - 150 0.899750 8 H s 103 0.623933 6 Li px - 105 0.602233 6 Li pz 17 0.546219 1 Li pz + 102 3.924298 6 Li s 98 2.915836 6 Li s + 14 -2.158009 1 Li s 33 -1.991393 2 H s + 53 -1.934838 4 H s 43 -1.142806 3 H s + 73 -1.018833 5 Li s 101 -0.930131 6 Li pz + 99 -0.914880 6 Li px 131 -0.837744 7 Li s - Vector 22 Occ=0.000000D+00 E=-5.596485D-02 - MO Center= 5.7D-01, -8.0D-01, 1.6D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.615101D-02 + MO Center= 3.4D-01, -8.8D-01, 6.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.502017 5 Li s 131 -7.487018 7 Li s - 105 1.779404 6 Li pz 103 -1.701638 6 Li px - 76 1.583894 5 Li pz 132 -1.590386 7 Li px - 127 -1.482332 7 Li s 69 1.410838 5 Li s - 17 1.370413 1 Li pz 101 1.361347 6 Li pz + 131 -9.064107 7 Li s 73 8.585571 5 Li s + 17 1.951206 1 Li pz 15 -1.886621 1 Li px + 132 -1.855568 7 Li px 103 -1.797718 6 Li px + 76 1.763811 5 Li pz 105 1.705597 6 Li pz + 127 -1.495275 7 Li s 69 1.485530 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.425413D-02 - MO Center= -1.3D+00, -1.7D+00, -1.5D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.381463D-02 + MO Center= -9.6D-01, -1.5D+00, -9.2D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.714033 7 Li s 102 -1.576670 6 Li s - 14 -1.355351 1 Li s 73 1.209884 5 Li s - 17 -0.632329 1 Li pz 69 -0.550036 5 Li s - 10 0.371978 1 Li s 103 0.360284 6 Li px - 123 -0.347936 7 Li s 72 -0.335668 5 Li pz + 102 4.720794 6 Li s 73 -3.270527 5 Li s + 131 -1.833662 7 Li s 10 -1.013385 1 Li s + 105 -1.003491 6 Li pz 103 -0.771771 6 Li px + 98 0.643528 6 Li s 14 -0.619422 1 Li s + 76 -0.537619 5 Li pz 127 0.531183 7 Li s - Vector 24 Occ=0.000000D+00 E=-4.957568D-02 - MO Center= -9.3D-01, -1.6D+00, -1.4D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.037033D-02 + MO Center= 1.6D+00, 1.4D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.452622 7 Li s 73 9.224109 5 Li s - 17 2.948108 1 Li pz 15 -2.699857 1 Li px - 132 -2.214417 7 Li px 76 2.158078 5 Li pz - 69 1.810559 5 Li s 74 -1.619214 5 Li px - 127 -1.620905 7 Li s 105 1.475436 6 Li pz + 102 13.829446 6 Li s 14 -9.950681 1 Li s + 98 3.206168 6 Li s 105 -2.805039 6 Li pz + 103 -2.680882 6 Li px 10 -2.513908 1 Li s + 73 -2.484021 5 Li s 150 2.045581 8 H s + 43 -2.032238 3 H s 17 -1.963939 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.922349D-02 - MO Center= -7.8D-01, -9.6D-01, -1.9D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.872542D-02 + MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.314559 5 Li s 10 1.815230 1 Li s - 14 -1.738650 1 Li s 150 -1.747231 8 H s - 43 1.671313 3 H s 131 -1.230079 7 Li s - 15 -0.924736 1 Li px 127 -0.784660 7 Li s - 76 0.675834 5 Li pz 134 0.658718 7 Li pz + 131 -8.262871 7 Li s 73 7.748973 5 Li s + 15 -2.564133 1 Li px 17 2.532961 1 Li pz + 132 -1.941397 7 Li px 76 1.849289 5 Li pz + 127 -1.790478 7 Li s 69 1.741979 5 Li s + 134 1.489737 7 Li pz 74 -1.357818 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.647730D-02 - MO Center= 2.0D-01, -3.8D-01, 9.8D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.755031D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.507442 1 Li s 73 -7.264781 5 Li s - 131 -4.949023 7 Li s 10 2.416859 1 Li s - 150 1.895610 8 H s 43 -1.761436 3 H s - 74 1.680744 5 Li px 15 1.443248 1 Li px - 76 -1.390817 5 Li pz 134 1.315705 7 Li pz + 14 4.815243 1 Li s 131 -3.325960 7 Li s + 10 2.913424 1 Li s 73 -2.663631 5 Li s + 134 1.154226 7 Li pz 98 1.126706 6 Li s + 33 -1.099327 2 H s 53 -1.078418 4 H s + 74 1.065852 5 Li px 127 -0.855527 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.598584D-02 - MO Center= 1.0D-01, -1.4D+00, 7.1D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.461559D-02 + MO Center= 7.1D-01, -1.3D+00, 3.2D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.106936 7 Li s 73 17.825758 5 Li s - 17 6.416317 1 Li pz 15 -6.206049 1 Li px - 134 3.124004 7 Li pz 74 -2.766972 5 Li px - 132 -2.650166 7 Li px 76 2.499889 5 Li pz - 103 -2.482118 6 Li px 105 2.429563 6 Li pz + 131 -20.266116 7 Li s 73 20.044894 5 Li s + 17 6.981794 1 Li pz 15 -6.845152 1 Li px + 74 -3.407979 5 Li px 134 3.424132 7 Li pz + 76 2.778856 5 Li pz 132 -2.754550 7 Li px + 103 -2.550437 6 Li px 105 2.497242 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.304018D-02 - MO Center= -6.9D-01, -1.1D+00, -8.3D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.284391D-02 + MO Center= -7.5D-01, -1.4D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.445234 7 Li s 73 7.048974 5 Li s - 17 2.647622 1 Li pz 15 -2.498301 1 Li px - 134 1.619531 7 Li pz 74 -1.552668 5 Li px - 75 0.929236 5 Li py 133 -0.887761 7 Li py - 132 -0.854593 7 Li px 76 0.809617 5 Li pz + 131 -4.010678 7 Li s 73 3.801896 5 Li s + 17 1.531439 1 Li pz 15 -1.486186 1 Li px + 133 -1.104991 7 Li py 75 1.053131 5 Li py + 134 0.894520 7 Li pz 74 -0.849912 5 Li px + 132 -0.565212 7 Li px 76 0.541042 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.069400D-02 - MO Center= 6.4D-02, 1.1D-01, 9.2D-02, r^2= 5.6D+01 + Vector 29 Occ=0.000000D+00 E=-3.818076D-02 + MO Center= 4.9D-01, -1.2D+00, 4.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.503757 1 Li s 102 -32.991435 6 Li s - 103 5.925809 6 Li px 10 5.891773 1 Li s - 131 -5.891708 7 Li s 105 5.812043 6 Li pz - 73 -5.603530 5 Li s 15 5.234706 1 Li px - 17 5.215780 1 Li pz 16 3.840853 1 Li py + 14 39.825928 1 Li s 102 -17.730612 6 Li s + 73 -10.951671 5 Li s 131 -11.000489 7 Li s + 10 5.682290 1 Li s 17 4.343580 1 Li pz + 15 4.286580 1 Li px 103 3.575211 6 Li px + 105 3.554263 6 Li pz 98 -3.249270 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.607740D-02 - MO Center= -1.0D+00, -5.9D-01, -1.0D+00, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.573423D-02 + MO Center= -9.3D-01, -2.4D+00, -9.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.673541 6 Li s 131 -8.317985 7 Li s - 73 -7.678863 5 Li s 14 5.222110 1 Li s - 132 -1.655857 7 Li px 43 1.643980 3 H s - 76 -1.566130 5 Li pz 69 -1.460731 5 Li s - 127 -1.420484 7 Li s 10 1.398685 1 Li s + 102 15.078246 6 Li s 131 -5.566761 7 Li s + 73 -5.016640 5 Li s 14 -4.831175 1 Li s + 98 4.159869 6 Li s 15 -2.053609 1 Li px + 17 -1.942910 1 Li pz 103 -1.861765 6 Li px + 104 -1.857818 6 Li py 105 -1.689477 6 Li pz - Vector 31 Occ=0.000000D+00 E=-3.428374D-02 - MO Center= -3.2D-01, -2.2D+00, -2.4D-01, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.147127D-02 + MO Center= -1.3D+00, -1.1D+00, -1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.321851 6 Li s 14 -22.319329 1 Li s - 98 5.014659 6 Li s 104 -3.673337 6 Li py - 17 -3.550953 1 Li pz 103 -3.471762 6 Li px - 105 -3.453525 6 Li pz 15 -3.286086 1 Li px - 73 -2.102482 5 Li s 10 -2.054848 1 Li s + 14 21.167170 1 Li s 73 -10.241676 5 Li s + 131 -10.286413 7 Li s 76 -3.622655 5 Li pz + 17 3.553701 1 Li pz 132 -3.566497 7 Li px + 15 3.527043 1 Li px 98 -3.032118 6 Li s + 16 1.208495 1 Li py 10 1.184316 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.227086D-02 - MO Center= -1.0D+00, -1.7D+00, -1.1D+00, r^2= 8.9D+01 + Vector 32 Occ=0.000000D+00 E=-2.767175D-02 + MO Center= 7.0D-01, 1.0D-01, 7.7D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.957733 6 Li s 131 -13.921112 7 Li s - 73 -12.471897 5 Li s 14 10.988643 1 Li s - 132 -4.552089 7 Li px 76 -4.452711 5 Li pz - 98 -2.460418 6 Li s 105 -2.285236 6 Li pz - 103 -2.192238 6 Li px 17 1.845472 1 Li pz + 102 25.417047 6 Li s 14 -17.078748 1 Li s + 73 -5.461452 5 Li s 103 -5.032082 6 Li px + 105 -4.908780 6 Li pz 33 4.493554 2 H s + 53 4.240662 4 H s 98 -3.922904 6 Li s + 17 -3.583342 1 Li pz 131 -2.339530 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.837203D-02 - MO Center= -8.2D-01, -1.7D+00, -6.8D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.727342D-02 + MO Center= -6.4D-01, -2.2D+00, -6.8D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.173597 1 Li s 102 -5.690733 6 Li s - 16 -3.679032 1 Li py 131 -3.305554 7 Li s - 133 2.666903 7 Li py 75 2.585009 5 Li py - 17 2.360920 1 Li pz 73 -1.972884 5 Li s - 15 1.853269 1 Li px 132 -1.121267 7 Li px + 14 4.853860 1 Li s 16 -3.515792 1 Li py + 98 -3.367010 6 Li s 33 2.846916 2 H s + 53 2.685891 4 H s 75 2.462489 5 Li py + 73 -2.448942 5 Li s 133 2.431109 7 Li py + 69 -1.521662 5 Li s 127 -1.525939 7 Li s - Vector 34 Occ=0.000000D+00 E=-2.735461D-02 - MO Center= 9.8D-01, -8.1D-01, 8.1D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.720760D-02 + MO Center= -1.8D+00, -3.2D-01, -1.7D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.578982 5 Li s 131 -8.845467 7 Li s - 15 -7.191932 1 Li px 17 7.143552 1 Li pz - 105 -4.652392 6 Li pz 103 4.538375 6 Li px - 74 -4.439204 5 Li px 134 4.297983 7 Li pz - 53 1.736077 4 H s 33 -1.627755 2 H s + 102 29.673976 6 Li s 14 -25.255594 1 Li s + 103 -4.396285 6 Li px 105 -4.221370 6 Li pz + 15 -3.590458 1 Li px 17 -3.462229 1 Li pz + 98 3.387911 6 Li s 16 -3.013544 1 Li py + 131 -2.814943 7 Li s 43 2.183137 3 H s - Vector 35 Occ=0.000000D+00 E=-2.642176D-02 - MO Center= 1.3D+00, -7.7D-01, 6.0D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.563650D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.163659 6 Li s 98 -7.678160 6 Li s - 131 -7.135869 7 Li s 53 5.059509 4 H s - 33 4.776779 2 H s 14 -4.009706 1 Li s - 103 -3.110557 6 Li px 73 2.863672 5 Li s - 10 2.814015 1 Li s 69 -2.780544 5 Li s + 131 -27.036002 7 Li s 73 25.431023 5 Li s + 17 13.629393 1 Li pz 15 -13.284376 1 Li px + 134 7.034774 7 Li pz 74 -6.542018 5 Li px + 105 -2.919152 6 Li pz 132 -2.769989 7 Li px + 103 2.726828 6 Li px 76 2.610077 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.578643D-02 - MO Center= -2.1D+00, -2.3D+00, -1.5D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.471317D-02 + MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.301006 5 Li s 131 -51.446307 7 Li s - 17 20.782779 1 Li pz 15 -20.257545 1 Li px - 76 7.984656 5 Li pz 74 -7.872167 5 Li px - 132 -7.867989 7 Li px 134 7.868531 7 Li pz - 105 3.913813 6 Li pz 103 -3.260184 6 Li px + 131 -46.160795 7 Li s 73 45.410136 5 Li s + 17 17.400650 1 Li pz 15 -16.878154 1 Li px + 132 -7.441183 7 Li px 76 7.370577 5 Li pz + 134 6.056276 7 Li pz 74 -5.788735 5 Li px + 103 -5.107480 6 Li px 105 5.117732 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.402048D-02 - MO Center= 4.1D-01, -1.4D+00, 3.4D-01, r^2= 8.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.192127D-02 + MO Center= 2.1D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.697584 1 Li s 131 -18.686768 7 Li s - 73 -18.036497 5 Li s 102 -7.984950 6 Li s - 134 4.801573 7 Li pz 10 -4.717068 1 Li s - 74 4.669527 5 Li px 132 -3.421234 7 Li px - 76 -3.339183 5 Li pz 16 2.858127 1 Li py + 14 43.854067 1 Li s 131 -23.998460 7 Li s + 73 -22.482446 5 Li s 134 6.080555 7 Li pz + 74 5.664832 5 Li px 76 -4.654954 5 Li pz + 132 -4.491556 7 Li px 10 -3.675711 1 Li s + 102 3.395653 6 Li s 98 2.300353 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.202300D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026206D-02 + MO Center= -5.8D-02, -1.1D+00, -2.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.963938 6 Li s 131 -19.782499 7 Li s - 73 -17.137272 5 Li s 14 11.119757 1 Li s - 134 4.935410 7 Li pz 103 -4.439621 6 Li px - 74 4.399571 5 Li px 105 -4.359603 6 Li pz - 15 -4.219026 1 Li px 132 -3.521762 7 Li px + 102 22.669398 6 Li s 131 -11.987824 7 Li s + 73 -11.561005 5 Li s 10 5.548349 1 Li s + 103 -4.552252 6 Li px 98 -4.511801 6 Li s + 105 -4.439552 6 Li pz 15 -3.756338 1 Li px + 17 -3.659351 1 Li pz 134 3.067045 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.839785D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.703178D-02 + MO Center= -8.0D-01, -1.5D+00, -1.1D+00, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -77.123761 7 Li s 73 74.426810 5 Li s - 17 39.901701 1 Li pz 15 -39.167092 1 Li px - 134 14.830728 7 Li pz 74 -14.362558 5 Li px - 76 6.138076 5 Li pz 132 -6.124893 7 Li px - 133 3.190364 7 Li py 75 -3.131399 5 Li py + 73 76.848379 5 Li s 131 -74.724463 7 Li s + 17 39.737715 1 Li pz 15 -39.224178 1 Li px + 74 -15.299169 5 Li px 134 15.001333 7 Li pz + 76 6.066715 5 Li pz 132 -5.367145 7 Li px + 14 -2.703858 1 Li s 105 -1.664090 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.105305D-02 - MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.959306D-03 + MO Center= -1.2D+00, -1.6D+00, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.214522 7 Li s 73 21.975230 5 Li s - 17 12.339493 1 Li pz 15 -12.154544 1 Li px - 127 -6.089172 7 Li s 69 5.789198 5 Li s - 13 4.694620 1 Li pz 11 -4.614504 1 Li px - 74 -3.208553 5 Li px 134 3.181797 7 Li pz + 131 -23.975640 7 Li s 73 22.366717 5 Li s + 17 13.364863 1 Li pz 15 -12.683135 1 Li px + 69 5.979154 5 Li s 127 -5.853141 7 Li s + 11 -4.629168 1 Li px 13 4.539145 1 Li pz + 134 3.765266 7 Li pz 74 -3.392687 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.327454D-03 - MO Center= -9.8D-01, -1.4D+00, -9.9D-01, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.459101D-03 + MO Center= -1.0D+00, -4.9D-01, -9.8D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.086994 1 Li s 131 -15.372353 7 Li s - 73 -14.010626 5 Li s 98 6.011523 6 Li s - 10 -4.490314 1 Li s 102 -3.468006 6 Li s - 17 3.190364 1 Li pz 134 3.142265 7 Li pz - 132 -3.010149 7 Li px 76 -2.931008 5 Li pz + 14 31.441952 1 Li s 73 -17.073159 5 Li s + 131 -14.404563 7 Li s 98 4.482099 6 Li s + 10 -4.181026 1 Li s 15 3.740716 1 Li px + 74 3.240690 5 Li px 76 -3.230646 5 Li pz + 132 -2.996886 7 Li px 134 2.901679 7 Li pz - Vector 42 Occ=0.000000D+00 E=-8.486708D-04 - MO Center= -1.3D-01, -1.8D+00, -2.2D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.363360D-03 + MO Center= -1.9D-01, -2.1D+00, -4.3D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.366150 1 Li s 73 -1.794916 5 Li s - 131 -1.653021 7 Li s 16 1.205851 1 Li py - 102 1.054100 6 Li s 150 -0.810773 8 H s - 12 -0.750061 1 Li py 100 -0.746729 6 Li py - 104 0.717845 6 Li py 71 -0.677630 5 Li py + 102 -3.804396 6 Li s 73 3.558348 5 Li s + 131 3.139426 7 Li s 14 -2.839007 1 Li s + 10 1.256194 1 Li s 16 -1.226377 1 Li py + 98 -1.193299 6 Li s 150 0.927109 8 H s + 100 0.877333 6 Li py 76 0.825802 5 Li pz - Vector 43 Occ=0.000000D+00 E= 8.785712D-03 - MO Center= -8.5D-01, -1.2D+00, -1.1D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.111244D-03 + MO Center= 5.9D-01, 7.3D-01, 6.2D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.031402 1 Li s 102 -7.527364 6 Li s - 10 3.651334 1 Li s 98 2.830505 6 Li s - 131 -2.255954 7 Li s 33 -2.040839 2 H s - 53 -1.976687 4 H s 128 -1.571535 7 Li px - 72 -1.550809 5 Li pz 103 1.494801 6 Li px + 102 22.373140 6 Li s 14 -19.256690 1 Li s + 103 -4.008065 6 Li px 105 -4.001639 6 Li pz + 10 -2.578469 1 Li s 127 -2.367560 7 Li s + 33 2.288846 2 H s 98 -2.232472 6 Li s + 53 2.135965 4 H s 69 -2.081620 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.253075D-02 - MO Center= -6.5D-01, -1.7D+00, -8.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.100414D-02 + MO Center= -6.2D-01, -8.3D-01, -5.1D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.858573 5 Li s 131 -4.624204 7 Li s - 17 2.687161 1 Li pz 15 -2.561250 1 Li px - 71 -1.428437 5 Li py 129 1.382768 7 Li py - 74 -1.207429 5 Li px 134 1.122096 7 Li pz - 67 0.935143 5 Li py 125 -0.923122 7 Li py + 102 15.877944 6 Li s 14 -12.514896 1 Li s + 98 3.703570 6 Li s 17 -3.358448 1 Li pz + 103 -2.975705 6 Li px 69 -2.587983 5 Li s + 105 -2.587367 6 Li pz 15 -2.562406 1 Li px + 72 -2.418869 5 Li pz 127 -2.399357 7 Li s - Vector 45 Occ=0.000000D+00 E= 1.290121D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.275017D-02 + MO Center= -7.3D-01, -9.1D-01, -8.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.162624 7 Li s 73 14.619167 5 Li s - 15 -11.996547 1 Li px 17 11.723123 1 Li pz - 105 -3.531919 6 Li pz 74 -3.390481 5 Li px - 134 3.394714 7 Li pz 69 3.064515 5 Li s - 127 -3.029565 7 Li s 103 2.862562 6 Li px + 71 1.439282 5 Li py 129 -1.436895 7 Li py + 133 0.979777 7 Li py 67 -0.961222 5 Li py + 75 -0.946314 5 Li py 125 0.942188 7 Li py + 127 -0.824251 7 Li s 69 0.750779 5 Li s + 15 -0.579522 1 Li px 17 0.573151 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.575774D-02 - MO Center= 3.6D-01, -1.5D-01, 2.9D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.360105D-02 + MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.206274 1 Li s 102 -16.963819 6 Li s - 131 -11.299265 7 Li s 73 -10.925860 5 Li s - 17 4.046988 1 Li pz 15 3.948224 1 Li px - 98 -3.721331 6 Li s 103 3.545456 6 Li px - 69 3.420572 5 Li s 105 3.377622 6 Li pz + 131 -16.322694 7 Li s 73 15.731461 5 Li s + 17 12.626529 1 Li pz 15 -12.100816 1 Li px + 134 3.848184 7 Li pz 74 -3.679906 5 Li px + 103 3.292841 6 Li px 127 -3.178054 7 Li s + 69 3.076390 5 Li s 105 -3.065659 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.883519D-02 - MO Center= 3.2D-01, 1.1D+00, 2.4D-01, r^2= 5.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.815762D-02 + MO Center= 3.7D-01, -1.1D+00, 4.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.884979 6 Li s 73 -21.156936 5 Li s - 131 -18.634662 7 Li s 14 11.260952 1 Li s - 105 -4.511974 6 Li pz 76 -4.463619 5 Li pz - 103 -4.426635 6 Li px 132 -4.083024 7 Li px - 74 3.053791 5 Li px 10 -2.946316 1 Li s + 14 36.218368 1 Li s 131 -23.063461 7 Li s + 73 -21.987206 5 Li s 102 9.216926 6 Li s + 132 -5.232714 7 Li px 76 -5.068397 5 Li pz + 134 3.426229 7 Li pz 74 3.208605 5 Li px + 10 -3.157366 1 Li s 17 2.490476 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.194445D-02 - MO Center= -8.6D-01, -1.5D+00, -6.7D-01, r^2= 4.2D+01 + Vector 48 Occ=0.000000D+00 E= 2.170612D-02 + MO Center= -5.5D-01, -1.1D+00, -6.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.105346 6 Li s 14 -31.674252 1 Li s - 98 -9.066542 6 Li s 103 -6.188269 6 Li px - 10 6.101022 1 Li s 105 -5.805910 6 Li pz - 15 -5.097152 1 Li px 17 -4.969029 1 Li pz - 131 -4.410235 7 Li s 73 -3.601498 5 Li s + 102 42.297893 6 Li s 14 -32.473992 1 Li s + 98 -8.524315 6 Li s 105 -6.979210 6 Li pz + 103 -6.940262 6 Li px 17 -5.715606 1 Li pz + 15 -5.576597 1 Li px 10 5.547308 1 Li s + 73 -5.427800 5 Li s 131 -4.842033 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.726247D-02 - MO Center= 1.3D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.600040D-02 + MO Center= 1.3D-01, -1.9D+00, 6.4D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.198797 6 Li s 73 -8.487245 5 Li s - 131 -6.602196 7 Li s 103 -2.637996 6 Li px - 105 -2.451775 6 Li pz 14 -2.431234 1 Li s - 104 -1.998669 6 Li py 76 -1.948345 5 Li pz - 132 -1.831509 7 Li px 17 -1.690044 1 Li pz + 102 13.943921 6 Li s 73 -4.790094 5 Li s + 14 -4.579614 1 Li s 131 -4.428483 7 Li s + 103 -2.153249 6 Li px 105 -2.090004 6 Li pz + 100 1.746924 6 Li py 104 -1.464609 6 Li py + 17 -1.417834 1 Li pz 71 -1.400394 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.943133D-02 - MO Center= -6.7D-01, -1.6D+00, -5.1D-01, r^2= 4.1D+01 + Vector 50 Occ=0.000000D+00 E= 3.004727D-02 + MO Center= -5.8D-01, -1.5D+00, -6.7D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -34.209684 7 Li s 73 32.739498 5 Li s - 17 13.561985 1 Li pz 15 -13.071008 1 Li px - 127 6.653160 7 Li s 69 -6.440644 5 Li s - 132 -4.993620 7 Li px 76 4.868469 5 Li pz - 134 4.724020 7 Li pz 74 -4.458903 5 Li px + 73 35.638066 5 Li s 131 -35.028913 7 Li s + 17 14.249210 1 Li pz 15 -14.133634 1 Li px + 69 -6.787483 5 Li s 127 6.811606 7 Li s + 76 5.143180 5 Li pz 74 -5.008377 5 Li px + 132 -4.962668 7 Li px 134 4.970383 7 Li pz - Vector 51 Occ=0.000000D+00 E= 3.103350D-02 - MO Center= -7.7D-01, -1.8D+00, -7.5D-01, r^2= 3.9D+01 + Vector 51 Occ=0.000000D+00 E= 3.154464D-02 + MO Center= -8.1D-01, -1.6D+00, -7.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.527164 7 Li s 73 38.021769 5 Li s - 17 19.597964 1 Li pz 15 -19.317197 1 Li px - 134 7.717766 7 Li pz 74 -7.524734 5 Li px - 127 6.687293 7 Li s 69 -6.604749 5 Li s - 13 -5.935352 1 Li pz 11 5.749061 1 Li px + 73 39.290166 5 Li s 131 -39.080989 7 Li s + 17 19.945710 1 Li pz 15 -19.789607 1 Li px + 134 8.030051 7 Li pz 74 -7.943911 5 Li px + 69 -6.450439 5 Li s 127 6.353819 7 Li s + 13 -5.820412 1 Li pz 11 5.790562 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.059850D-02 - MO Center= -6.4D-01, -2.2D+00, -5.7D-01, r^2= 2.7D+01 + Vector 52 Occ=0.000000D+00 E= 4.056291D-02 + MO Center= -6.9D-01, -2.0D+00, -7.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.132790 1 Li s 131 -4.956554 7 Li s - 73 -3.872630 5 Li s 12 2.377735 1 Li py - 16 -1.793481 1 Li py 33 1.624971 2 H s - 98 -1.604275 6 Li s 10 -1.421424 1 Li s - 8 -1.311151 1 Li py 53 1.270821 4 H s + 14 8.523542 1 Li s 102 -3.204183 6 Li s + 73 -2.901959 5 Li s 12 2.478031 1 Li py + 131 -2.334475 7 Li s 16 -2.083269 1 Li py + 8 -1.304799 1 Li py 10 -1.084084 1 Li s + 33 1.051607 2 H s 75 1.013880 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.448362D-02 - MO Center= -1.7D+00, -1.5D+00, -1.6D+00, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 4.460109D-02 + MO Center= -1.6D+00, -1.2D+00, -1.7D+00, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.311198 1 Li s 131 -14.566431 7 Li s - 73 -12.568111 5 Li s 10 -4.950896 1 Li s - 98 -4.678677 6 Li s 134 3.639216 7 Li pz - 74 3.258536 5 Li px 33 3.164080 2 H s - 53 3.102890 4 H s 127 2.729027 7 Li s + 14 26.338344 1 Li s 73 -15.278880 5 Li s + 131 -15.073211 7 Li s 10 -5.008138 1 Li s + 98 -4.948312 6 Li s 102 4.601595 6 Li s + 33 3.745632 2 H s 74 3.708238 5 Li px + 134 3.687560 7 Li pz 53 3.389215 4 H s - Vector 54 Occ=0.000000D+00 E= 5.033219D-02 - MO Center= -3.3D-01, -1.8D+00, -4.0D-04, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 5.132277D-02 + MO Center= -2.6D-01, -1.8D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.921775 5 Li s 131 -9.245622 7 Li s - 33 8.181725 2 H s 17 5.301671 1 Li pz - 15 -5.217218 1 Li px 53 -4.791434 4 H s - 127 -3.376777 7 Li s 74 -1.882893 5 Li px - 69 1.694322 5 Li s 98 -1.487248 6 Li s + 73 9.148340 5 Li s 131 -8.252148 7 Li s + 33 6.324496 2 H s 53 -5.061895 4 H s + 17 4.617629 1 Li pz 15 -4.533230 1 Li px + 127 -2.600668 7 Li s 69 2.069177 5 Li s + 74 -1.570541 5 Li px 134 1.366181 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.666830D-02 - MO Center= 3.6D-01, -1.2D+00, -3.8D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.622341D-02 + MO Center= -6.3D-02, -1.4D+00, 2.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.655192 4 H s 98 -9.818600 6 Li s - 14 -8.390605 1 Li s 10 8.115937 1 Li s - 33 6.980056 2 H s 131 6.738983 7 Li s - 69 -5.566552 5 Li s 127 -3.479185 7 Li s - 73 3.259022 5 Li s 101 2.777112 6 Li pz + 14 10.524203 1 Li s 98 9.390189 6 Li s + 33 -8.978214 2 H s 53 -8.846565 4 H s + 10 -8.139156 1 Li s 127 4.983832 7 Li s + 69 4.947784 5 Li s 73 -4.730626 5 Li s + 131 -4.012188 7 Li s 99 -2.541666 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.123843D-02 - MO Center= -5.2D-01, -1.0D+00, -2.8D-01, r^2= 3.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.129217D-02 + MO Center= -2.3D-01, -1.1D+00, -3.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.801030 2 H s 53 -8.822601 4 H s - 73 8.655205 5 Li s 131 -8.228869 7 Li s - 127 -5.803405 7 Li s 15 -5.419287 1 Li px - 17 5.340700 1 Li pz 69 5.107548 5 Li s - 128 -2.253803 7 Li px 72 2.092709 5 Li pz + 53 -10.177329 4 H s 33 9.980740 2 H s + 73 9.820201 5 Li s 131 -9.855443 7 Li s + 17 6.177041 1 Li pz 15 -5.980939 1 Li px + 69 5.942065 5 Li s 127 -5.608942 7 Li s + 72 2.358591 5 Li pz 128 -2.201574 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.104793D-02 - MO Center= -2.6D-01, 7.2D-01, -1.6D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.305067D-02 + MO Center= -7.0D-01, -1.5D+00, -7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.295595 4 H s 33 5.173452 2 H s - 10 -3.365369 1 Li s 150 -2.376617 8 H s - 43 2.343428 3 H s 14 2.172947 1 Li s - 127 -1.974314 7 Li s 69 -1.932973 5 Li s - 11 -1.624685 1 Li px 13 -1.631763 1 Li pz + 33 10.740462 2 H s 53 9.569997 4 H s + 102 5.912311 6 Li s 10 -4.618005 1 Li s + 127 -3.654920 7 Li s 131 -3.148065 7 Li s + 98 -3.068180 6 Li s 69 -3.001466 5 Li s + 73 -2.545215 5 Li s 11 -2.271131 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.502910D-02 - MO Center= -2.9D-02, -2.2D-01, -9.7D-02, r^2= 2.5D+01 + Vector 58 Occ=0.000000D+00 E= 7.820466D-02 + MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.862540 2 H s 53 8.711162 4 H s - 102 8.241029 6 Li s 73 -4.211370 5 Li s - 98 -3.816977 6 Li s 10 -3.208004 1 Li s - 127 -2.943865 7 Li s 131 -2.951968 7 Li s - 69 -2.559843 5 Li s 43 -1.962406 3 H s + 102 7.623773 6 Li s 14 -3.645039 1 Li s + 150 -2.739863 8 H s 43 2.398223 3 H s + 131 -1.896174 7 Li s 149 1.847459 8 H s + 73 -1.833718 5 Li s 42 -1.746167 3 H s + 103 -1.248664 6 Li px 105 -1.215692 6 Li pz - Vector 59 Occ=0.000000D+00 E= 8.443095D-02 - MO Center= -5.8D-01, -1.4D+00, -5.5D-01, r^2= 1.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.455410D-02 + MO Center= -5.3D-01, -1.4D+00, -5.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.434533 2 H s 53 -6.404487 4 H s - 131 -6.211262 7 Li s 73 5.556929 5 Li s - 17 2.917427 1 Li pz 15 -2.876010 1 Li px - 13 -1.421413 1 Li pz 65 1.422914 5 Li s - 68 1.405025 5 Li pz 123 -1.391345 7 Li s + 33 6.370131 2 H s 53 -6.400523 4 H s + 73 6.090672 5 Li s 131 -5.776610 7 Li s + 15 -2.910192 1 Li px 17 2.892974 1 Li pz + 123 -1.478317 7 Li s 124 -1.446030 7 Li px + 11 1.391995 1 Li px 74 -1.378726 5 Li px - Vector 60 Occ=0.000000D+00 E= 9.175948D-02 - MO Center= -2.3D-01, -1.4D+00, -3.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.199096D-02 + MO Center= -2.8D-01, -1.5D+00, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.661065 7 Li s 69 9.520859 5 Li s - 53 -7.606445 4 H s 33 6.899128 2 H s - 13 5.848137 1 Li pz 11 -5.765627 1 Li px - 73 -5.452117 5 Li s 131 5.329365 7 Li s - 130 2.815799 7 Li pz 70 -2.723324 5 Li px + 69 9.869933 5 Li s 127 -9.807092 7 Li s + 33 7.531707 2 H s 53 -7.373814 4 H s + 13 6.043999 1 Li pz 11 -5.846344 1 Li px + 131 5.545996 7 Li s 73 -5.433909 5 Li s + 130 2.920763 7 Li pz 70 -2.853541 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.606527D-02 - MO Center= -9.8D-04, 6.2D-01, 1.9D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.558959D-02 + MO Center= 2.3D-01, 1.7D+00, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.504842 6 Li s 150 -2.656967 8 H s - 98 2.460312 6 Li s 43 2.297822 3 H s - 33 -2.068773 2 H s 131 -1.802858 7 Li s - 10 -1.762784 1 Li s 127 1.696047 7 Li s - 149 1.582994 8 H s 42 -1.422585 3 H s + 102 8.877874 6 Li s 14 -6.798016 1 Li s + 150 -3.504984 8 H s 43 3.433823 3 H s + 98 2.125698 6 Li s 42 -1.934813 3 H s + 149 1.943050 8 H s 10 -1.915983 1 Li s + 103 -1.275808 6 Li px 105 -1.229922 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.013869D-01 - MO Center= -6.4D-01, -1.5D+00, -8.7D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.011018D-01 + MO Center= -7.9D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.659135 7 Li s 69 2.632988 5 Li s - 53 -2.227482 4 H s 33 2.039867 2 H s - 13 1.627643 1 Li pz 11 -1.549131 1 Li px - 84 0.790825 5 Li dxy 145 -0.751064 7 Li dyz - 130 0.721345 7 Li pz 70 -0.688064 5 Li px + 69 2.266731 5 Li s 127 -2.258946 7 Li s + 33 1.887501 2 H s 53 -1.809821 4 H s + 13 1.362599 1 Li pz 11 -1.334409 1 Li px + 145 -0.962677 7 Li dyz 84 0.925105 5 Li dxy + 130 0.629603 7 Li pz 70 -0.617099 5 Li px - Vector 63 Occ=0.000000D+00 E= 1.262619D-01 - MO Center= 8.6D-02, -1.2D+00, 2.0D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.254507D-01 + MO Center= 2.5D-01, -1.4D+00, -6.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.885724 4 H s 33 -3.827100 2 H s - 10 3.683149 1 Li s 94 1.952542 6 Li s - 95 -1.463183 6 Li px 14 -1.430807 1 Li s - 97 -1.421483 6 Li pz 102 1.410994 6 Li s - 124 1.188853 7 Li px 68 1.167811 5 Li pz + 53 -3.971454 4 H s 10 3.897701 1 Li s + 33 -3.872675 2 H s 14 -2.055225 1 Li s + 94 1.931133 6 Li s 97 -1.549295 6 Li pz + 95 -1.513244 6 Li px 11 1.408841 1 Li px + 68 1.260532 5 Li pz 124 1.169183 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.339634D-01 - MO Center= -2.0D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.338973D-01 + MO Center= -8.8D-01, -1.4D+00, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.880185 2 H s 53 -3.761991 4 H s - 13 -2.645062 1 Li pz 11 2.383456 1 Li px - 69 -2.092093 5 Li s 127 2.024853 7 Li s - 123 -1.066291 7 Li s 130 -1.045423 7 Li pz - 70 1.013900 5 Li px 95 0.921864 6 Li px + 33 4.482806 2 H s 53 -4.203079 4 H s + 13 -2.609937 1 Li pz 11 2.481535 1 Li px + 127 2.158587 7 Li s 69 -2.035406 5 Li s + 130 -1.121115 7 Li pz 123 -1.050470 7 Li s + 70 1.020890 5 Li px 65 0.952773 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.391905D-01 - MO Center= -1.1D+00, -1.6D+00, -4.2D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.396422D-01 + MO Center= -4.5D-01, -1.5D+00, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.908111 4 H s 33 3.288934 2 H s - 10 -2.232419 1 Li s 14 1.191018 1 Li s - 11 -1.163390 1 Li px 127 -1.091803 7 Li s - 94 -0.929667 6 Li s 98 -0.906663 6 Li s - 145 -0.895654 7 Li dyz 84 -0.775301 5 Li dxy + 33 3.803782 2 H s 53 3.403636 4 H s + 10 -2.208366 1 Li s 13 -1.205572 1 Li pz + 69 -1.082091 5 Li s 94 -0.947632 6 Li s + 98 -0.888112 6 Li s 14 0.793753 1 Li s + 11 -0.661216 1 Li px 124 -0.612729 7 Li px - Vector 66 Occ=0.000000D+00 E= 1.442892D-01 - MO Center= -8.4D-01, -1.5D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.434742D-01 + MO Center= -6.6D-01, -1.4D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.091576 6 Li s 33 -1.706439 2 H s - 53 -1.698885 4 H s 73 -1.523314 5 Li s - 131 -1.460828 7 Li s 98 1.160538 6 Li s - 14 -1.020347 1 Li s 145 -0.684562 7 Li dyz - 84 -0.675250 5 Li dxy 103 -0.636655 6 Li px + 102 2.834836 6 Li s 33 -1.493418 2 H s + 53 -1.380484 4 H s 131 -1.203930 7 Li s + 73 -1.164315 5 Li s 84 -0.992449 5 Li dxy + 145 -0.960506 7 Li dyz 98 0.703306 6 Li s + 103 -0.483689 6 Li px 94 0.472632 6 Li s - Vector 67 Occ=0.000000D+00 E= 1.670334D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668430D-01 + MO Center= -3.6D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.141410 6 Li s 14 -1.131770 1 Li s - 73 -0.940467 5 Li s 87 -0.936520 5 Li dyz - 131 -0.907571 7 Li s 142 -0.901051 7 Li dxy - 145 0.798249 7 Li dyz 84 0.772786 5 Li dxy - 103 -0.504640 6 Li px 105 -0.495437 6 Li pz + 102 2.293597 6 Li s 131 -1.106170 7 Li s + 73 -1.079870 5 Li s 87 -1.021726 5 Li dyz + 142 -0.936765 7 Li dxy 145 0.807730 7 Li dyz + 84 0.764186 5 Li dxy 116 -0.564994 6 Li dyz + 113 -0.495356 6 Li dxy 103 -0.422255 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.833972D-01 - MO Center= 2.2D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.829915D-01 + MO Center= 2.6D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.058637 6 Li dxy 116 -1.059877 6 Li dyz - 142 0.705219 7 Li dxy 87 -0.664162 5 Li dyz - 33 0.378232 2 H s 112 -0.317027 6 Li dxx - 117 0.285716 6 Li dzz 141 -0.275613 7 Li dxx - 144 0.271772 7 Li dyy 32 0.267101 2 H s + 113 1.148201 6 Li dxy 116 -1.120260 6 Li dyz + 142 0.893427 7 Li dxy 87 -0.790127 5 Li dyz + 84 -0.313839 5 Li dxy 33 0.297361 2 H s + 25 -0.260559 1 Li dxy 145 0.252199 7 Li dyz + 28 0.222191 1 Li dyz 53 -0.221369 4 H s - Vector 69 Occ=0.000000D+00 E= 1.982136D-01 - MO Center= -2.2D-01, -1.3D+00, -3.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981223D-01 + MO Center= -2.4D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.339225 6 Li s 53 -2.380834 4 H s - 33 -2.213007 2 H s 69 -1.570111 5 Li s - 127 -1.487363 7 Li s 99 -1.349956 6 Li px - 101 -1.351948 6 Li pz 102 -1.325868 6 Li s - 85 1.159646 5 Li dxz 14 1.152164 1 Li s + 98 4.895845 6 Li s 33 -3.149576 2 H s + 53 -2.998387 4 H s 14 1.860585 1 Li s + 102 -1.688132 6 Li s 99 -1.492717 6 Li px + 101 -1.470266 6 Li pz 127 -1.403531 7 Li s + 69 -1.320832 5 Li s 85 1.113269 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.139605D-01 - MO Center= -2.1D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.135386D-01 + MO Center= -1.6D-01, -1.4D+00, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.347889 4 H s 33 12.150607 2 H s - 98 -9.196947 6 Li s 14 -5.396203 1 Li s - 94 -3.925609 6 Li s 127 -3.389687 7 Li s - 69 -3.337757 5 Li s 6 -2.868975 1 Li s - 65 -2.587704 5 Li s 123 -2.543209 7 Li s + 33 13.129972 2 H s 53 11.371303 4 H s + 98 -9.699362 6 Li s 94 -4.222656 6 Li s + 14 -3.772154 1 Li s 102 3.687310 6 Li s + 127 -3.576897 7 Li s 69 -2.996332 5 Li s + 32 2.857610 2 H s 123 -2.865495 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.245625D-01 - MO Center= 3.6D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221284D-01 + MO Center= 3.1D-01, -1.3D+00, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.935855 6 Li s 14 -4.453889 1 Li s - 53 -3.397741 4 H s 33 -3.216918 2 H s - 131 2.274919 7 Li s 73 2.064160 5 Li s - 52 -1.665216 4 H s 32 -1.559300 2 H s - 101 -1.284585 6 Li pz 94 1.277746 6 Li s + 14 5.028808 1 Li s 98 -3.071442 6 Li s + 131 -2.311917 7 Li s 73 -2.073352 5 Li s + 69 1.928895 5 Li s 127 1.599739 7 Li s + 32 1.401407 2 H s 115 1.272110 6 Li dyy + 10 -1.126157 1 Li s 72 1.129497 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.346552D-01 - MO Center= -3.2D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.349064D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.118087 7 Li s 73 5.786267 5 Li s - 17 4.429719 1 Li pz 15 -4.346844 1 Li px - 127 -2.822169 7 Li s 69 2.804623 5 Li s - 53 -2.292801 4 H s 33 2.059343 2 H s - 32 1.489072 2 H s 52 -1.469248 4 H s + 73 6.229318 5 Li s 131 -5.975769 7 Li s + 17 4.512077 1 Li pz 15 -4.440995 1 Li px + 69 2.804344 5 Li s 127 -2.791992 7 Li s + 53 -2.386478 4 H s 33 1.873934 2 H s + 52 -1.625606 4 H s 74 -1.489826 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.444760D-01 - MO Center= -9.1D-01, -1.7D+00, -8.9D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.453098D-01 + MO Center= -9.8D-01, -1.5D+00, -8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.821091 2 H s 53 -6.700118 4 H s - 131 4.949450 7 Li s 73 -4.775327 5 Li s - 69 2.796797 5 Li s 127 -2.809883 7 Li s - 52 -2.154107 4 H s 32 2.013272 2 H s - 17 -1.945052 1 Li pz 15 1.824470 1 Li px + 53 6.992416 4 H s 33 -6.333462 2 H s + 131 -5.008431 7 Li s 73 4.898749 5 Li s + 69 -2.829865 5 Li s 127 2.804196 7 Li s + 32 -2.113738 2 H s 15 -1.946713 1 Li px + 17 1.902258 1 Li pz 52 1.905386 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540268D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.521122D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.731104 6 Li s 14 -1.488166 1 Li s - 116 -1.112781 6 Li dyz 113 -1.104735 6 Li dxy - 25 -1.084344 1 Li dxy 28 -1.029593 1 Li dyz - 27 -0.830672 1 Li dyy 26 0.810124 1 Li dxz - 115 -0.747435 6 Li dyy 96 0.674907 6 Li py + 102 2.295776 6 Li s 25 -1.530961 1 Li dxy + 28 -1.522131 1 Li dyz 113 -1.401958 6 Li dxy + 116 -1.388531 6 Li dyz 73 -0.866882 5 Li s + 131 -0.742893 7 Li s 8 -0.721193 1 Li py + 96 0.642356 6 Li py 14 -0.609840 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.744702D-01 - MO Center= -9.7D-01, -1.8D+00, -8.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.753737D-01 + MO Center= -8.2D-01, -1.5D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.240052 2 H s 53 -3.927358 4 H s - 32 3.830399 2 H s 52 -2.391038 4 H s - 95 2.220544 6 Li px 124 -1.980722 7 Li px - 127 -1.777734 7 Li s 123 -1.730963 7 Li s - 24 1.316359 1 Li dxx 97 -1.217726 6 Li pz + 33 6.992452 2 H s 32 5.783557 2 H s + 14 -4.075154 1 Li s 95 3.770839 6 Li px + 124 -3.372446 7 Li px 94 -3.328359 6 Li s + 123 -3.071887 7 Li s 127 -2.911528 7 Li s + 102 2.423967 6 Li s 73 2.063923 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.770731D-01 - MO Center= -7.4D-02, -1.2D+00, -1.4D-01, r^2= 2.0D+01 + Vector 76 Occ=0.000000D+00 E= 2.757482D-01 + MO Center= -8.8D-02, -1.4D+00, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.751950 1 Li s 53 -5.237183 4 H s - 94 5.248984 6 Li s 52 -5.064035 4 H s - 33 -4.708460 2 H s 32 -4.598998 2 H s - 102 -3.662702 6 Li s 97 -3.358207 6 Li pz - 68 3.231977 5 Li pz 95 -3.241924 6 Li px + 53 -5.945088 4 H s 14 5.767274 1 Li s + 52 -5.203946 4 H s 94 4.243784 6 Li s + 97 -3.834220 6 Li pz 102 -3.628570 6 Li s + 68 3.215092 5 Li pz 65 2.859624 5 Li s + 69 2.472494 5 Li s 32 -1.989915 2 H s - Vector 77 Occ=0.000000D+00 E= 2.837134D-01 - MO Center= -8.0D-01, -1.7D+00, -8.9D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.830233D-01 + MO Center= -8.0D-01, -1.5D+00, -8.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.840751 4 H s 33 7.592461 2 H s - 52 -5.069110 4 H s 32 4.781389 2 H s - 69 2.880895 5 Li s 95 2.846237 6 Li px - 97 -2.811777 6 Li pz 127 -2.770785 7 Li s - 68 2.754670 5 Li pz 124 -2.568048 7 Li px + 53 -7.901699 4 H s 33 7.605717 2 H s + 52 -5.101336 4 H s 32 4.694333 2 H s + 97 -3.284384 6 Li pz 69 3.034775 5 Li s + 68 2.887695 5 Li pz 127 -2.718493 7 Li s + 124 -2.517137 7 Li px 65 2.388903 5 Li s - Vector 78 Occ=0.000000D+00 E= 2.995670D-01 - MO Center= -4.6D-01, -1.3D+00, -3.6D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.974361D-01 + MO Center= -3.6D-01, -1.3D+00, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.480266 1 Li s 102 -11.410184 6 Li s - 10 -5.608936 1 Li s 6 -4.786425 1 Li s - 9 -3.874869 1 Li pz 7 -3.664837 1 Li px - 97 -3.113999 6 Li pz 33 3.015769 2 H s - 94 2.989403 6 Li s 95 -2.832752 6 Li px + 14 15.529524 1 Li s 102 -11.372287 6 Li s + 10 -5.617817 1 Li s 6 -4.804224 1 Li s + 7 -4.044554 1 Li px 53 3.783580 4 H s + 9 -3.752861 1 Li pz 33 2.996692 2 H s + 95 -2.933001 6 Li px 114 2.874074 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.119472D-01 - MO Center= -5.7D-01, -1.5D+00, -6.5D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.123203D-01 + MO Center= -5.6D-01, -1.4D+00, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.836320 4 H s 33 6.686691 2 H s - 69 5.947542 5 Li s 127 -5.910212 7 Li s - 73 -5.549258 5 Li s 131 5.294321 7 Li s - 65 3.616268 5 Li s 123 -3.513683 7 Li s - 32 3.425070 2 H s 52 -3.411392 4 H s + 53 -6.883715 4 H s 33 6.505737 2 H s + 69 6.075122 5 Li s 127 -5.842135 7 Li s + 131 5.548071 7 Li s 73 -5.398161 5 Li s + 65 3.694839 5 Li s 52 -3.479147 4 H s + 123 -3.487742 7 Li s 32 3.210158 2 H s - Vector 80 Occ=0.000000D+00 E= 3.316498D-01 - MO Center= -4.3D-01, -7.2D-01, -3.2D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.295480D-01 + MO Center= -3.8D-01, -4.7D-01, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.969724 1 Li s 131 -6.536974 7 Li s - 73 -6.132723 5 Li s 10 -2.815242 1 Li s - 123 2.571560 7 Li s 65 2.443268 5 Li s - 26 1.956068 1 Li dxz 127 1.874397 7 Li s - 69 1.850083 5 Li s 126 -1.447908 7 Li pz + 14 11.218140 1 Li s 73 -6.502942 5 Li s + 131 -6.445343 7 Li s 10 -2.920261 1 Li s + 65 2.590278 5 Li s 123 2.473712 7 Li s + 69 1.975901 5 Li s 26 1.906151 1 Li dxz + 127 1.835893 7 Li s 68 1.640578 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.606260D-01 - MO Center= -3.1D-01, -8.1D-01, -4.2D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.567745D-01 + MO Center= 1.3D-01, 1.1D+00, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.475555 6 Li s 14 -5.424797 1 Li s - 53 5.000317 4 H s 33 4.487346 2 H s - 98 -2.827553 6 Li s 69 -1.874067 5 Li s - 127 -1.826145 7 Li s 6 1.702031 1 Li s - 73 -1.376939 5 Li s 105 -1.362137 6 Li pz + 102 10.167687 6 Li s 131 -4.808562 7 Li s + 73 -3.709034 5 Li s 33 3.500389 2 H s + 53 3.276762 4 H s 98 -3.029553 6 Li s + 103 -1.780605 6 Li px 105 -1.693517 6 Li pz + 94 -1.635611 6 Li s 95 1.432837 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.625280D-01 - MO Center= -2.3D-01, -1.2D+00, -5.4D-01, r^2= 1.8D+01 + Vector 82 Occ=0.000000D+00 E= 3.621133D-01 + MO Center= -2.9D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.146407 7 Li s 53 6.302995 4 H s - 73 -5.451776 5 Li s 17 -3.445734 1 Li pz - 15 3.428392 1 Li px 14 -2.791117 1 Li s - 33 -2.484501 2 H s 102 -2.087862 6 Li s - 52 1.979413 4 H s 32 -1.781481 2 H s + 14 6.161341 1 Li s 33 -5.427945 2 H s + 73 -5.355369 5 Li s 53 -3.005385 4 H s + 127 2.320194 7 Li s 6 -2.267623 1 Li s + 10 -2.129134 1 Li s 69 2.082797 5 Li s + 98 1.665963 6 Li s 112 1.610826 6 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.629568D-01 - MO Center= 2.2D-02, 1.2D+00, 2.9D-01, r^2= 2.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.640423D-01 + MO Center= -3.1D-01, -1.4D+00, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.504046 6 Li s 131 -9.668332 7 Li s - 33 5.070602 2 H s 15 -2.923701 1 Li px - 103 -2.146152 6 Li px 98 -2.013370 6 Li s - 14 -1.867624 1 Li s 95 1.832461 6 Li px - 17 1.631841 1 Li pz 132 -1.625032 7 Li px + 131 -13.421504 7 Li s 73 12.419922 5 Li s + 53 -8.192390 4 H s 33 6.913723 2 H s + 17 5.878652 1 Li pz 15 -5.633573 1 Li px + 32 3.154073 2 H s 52 -3.145962 4 H s + 97 -2.593895 6 Li pz 95 2.416932 6 Li px - Vector 84 Occ=0.000000D+00 E= 3.641650D-01 - MO Center= 2.3D-01, 1.8D-01, -9.1D-02, r^2= 2.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.643360D-01 + MO Center= -2.8D-01, 1.0D-01, -7.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.400858 5 Li s 102 -8.089212 6 Li s - 33 5.808210 2 H s 53 -4.766387 4 H s - 131 -4.715324 7 Li s 17 4.456684 1 Li pz - 15 -3.646133 1 Li px 32 2.355501 2 H s - 97 -2.175400 6 Li pz 52 -2.026199 4 H s + 102 7.214173 6 Li s 73 -3.142724 5 Li s + 131 -2.881070 7 Li s 53 1.576253 4 H s + 98 -1.348064 6 Li s 33 1.264921 2 H s + 103 -1.208994 6 Li px 105 -1.194728 6 Li pz + 10 -1.136772 1 Li s 149 0.919977 8 H s - Vector 85 Occ=0.000000D+00 E= 3.715026D-01 - MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716527D-01 + MO Center= -5.3D-01, -1.4D+00, -7.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.039524 1 Li s 94 -2.428830 6 Li s - 10 2.309766 1 Li s 102 -2.313767 6 Li s - 98 -1.938178 6 Li s 33 1.198861 2 H s - 127 -1.060586 7 Li s 6 1.049943 1 Li s - 66 -0.968178 5 Li px 29 -0.961477 1 Li dzz + 14 3.864618 1 Li s 94 -2.551305 6 Li s + 10 2.248957 1 Li s 98 -2.239173 6 Li s + 73 -1.971693 5 Li s 53 1.854578 4 H s + 69 -1.108696 5 Li s 6 1.096298 1 Li s + 66 -1.048397 5 Li px 52 1.032849 4 H s - Vector 86 Occ=0.000000D+00 E= 3.731057D-01 - MO Center= -9.4D-01, -1.6D+00, -6.0D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.730289D-01 + MO Center= -6.1D-01, -1.4D+00, -9.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.206277 7 Li py 67 1.123695 5 Li py - 121 0.863694 7 Li py 63 -0.799642 5 Li py - 73 0.773995 5 Li s 129 0.745792 7 Li py - 71 -0.687269 5 Li py 28 0.523505 1 Li dyz - 131 -0.524429 7 Li s 25 -0.519677 1 Li dxy + 67 1.271051 5 Li py 125 -1.202055 7 Li py + 63 -0.912383 5 Li py 121 0.855724 7 Li py + 71 -0.782826 5 Li py 129 0.732640 7 Li py + 131 -0.583047 7 Li s 28 0.565904 1 Li dyz + 25 -0.562360 1 Li dxy 73 0.550498 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.862426D-01 - MO Center= -1.2D-01, -1.6D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862027D-01 + MO Center= -2.3D-01, -1.5D+00, -8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.696230 6 Li s 33 -3.325911 2 H s - 131 -2.064492 7 Li s 53 -1.995090 4 H s - 94 -1.876851 6 Li s 73 -1.685532 5 Li s - 112 1.626588 6 Li dxx 115 1.573661 6 Li dyy - 117 1.359112 6 Li dzz 127 1.188231 7 Li s + 102 4.195917 6 Li s 33 -2.924173 2 H s + 73 -2.215644 5 Li s 53 -2.197809 4 H s + 94 -1.985147 6 Li s 131 -1.861323 7 Li s + 115 1.646377 6 Li dyy 112 1.635392 6 Li dxx + 117 1.472627 6 Li dzz 69 1.288511 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.890599D-01 - MO Center= -4.9D-01, -1.2D+00, 4.7D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.893430D-01 + MO Center= -3.0D-01, -1.4D+00, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.239966 4 H s 33 -2.198088 2 H s - 11 -1.079205 1 Li px 102 -0.997024 6 Li s - 117 -0.841832 6 Li dzz 126 -0.705867 7 Li pz - 31 -0.696717 2 H s 13 0.659022 1 Li pz - 51 0.661805 4 H s 99 -0.657888 6 Li px + 33 2.962495 2 H s 53 -2.589228 4 H s + 11 1.011639 1 Li px 13 -0.757263 1 Li pz + 141 -0.758290 7 Li dxx 31 0.735934 2 H s + 99 0.729305 6 Li px 117 0.715414 6 Li dzz + 126 0.713196 7 Li pz 102 0.678826 6 Li s - Vector 89 Occ=0.000000D+00 E= 3.931227D-01 - MO Center= 6.4D-01, -7.6D-01, 6.6D-01, r^2= 8.1D+00 + Vector 89 Occ=0.000000D+00 E= 3.922162D-01 + MO Center= 7.1D-01, -7.8D-01, 7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.474580 6 Li s 96 1.399144 6 Li py - 92 -1.117222 6 Li py 100 -1.046379 6 Li py - 73 0.731912 5 Li s 53 -0.695475 4 H s - 131 0.616806 7 Li s 97 -0.568898 6 Li pz - 104 0.570137 6 Li py 95 -0.525285 6 Li px + 96 1.493508 6 Li py 92 -1.141350 6 Li py + 100 -1.056574 6 Li py 102 0.910346 6 Li s + 104 0.572977 6 Li py 8 -0.517645 1 Li py + 42 0.485916 3 H s 53 -0.476180 4 H s + 73 -0.371035 5 Li s 67 -0.363394 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.126369D-01 - MO Center= -1.1D+00, -1.7D+00, -1.1D+00, r^2= 6.5D+00 + Vector 90 Occ=0.000000D+00 E= 4.122466D-01 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.674388 1 Li py 12 -1.222197 1 Li py - 4 -1.174530 1 Li py 16 0.779379 1 Li py - 33 0.686817 2 H s 53 0.611763 4 H s - 98 -0.523126 6 Li s 102 0.411271 6 Li s - 133 -0.388394 7 Li py 9 -0.381245 1 Li pz + 8 1.724506 1 Li py 33 1.556334 2 H s + 53 1.467700 4 H s 12 -1.267064 1 Li py + 102 1.214305 6 Li s 4 -1.203229 1 Li py + 98 -0.868745 6 Li s 16 0.811621 1 Li py + 95 0.659650 6 Li px 32 0.638835 2 H s - Vector 91 Occ=0.000000D+00 E= 4.152733D-01 - MO Center= -9.0D-02, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.146594D-01 + MO Center= -1.8D-01, -1.5D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.774737 4 H s 33 5.317977 2 H s - 98 -3.263358 6 Li s 97 2.770720 6 Li pz - 95 2.579098 6 Li px 68 -2.165360 5 Li pz - 88 -2.094724 5 Li dzz 124 -2.044800 7 Li px - 117 -2.021884 6 Li dzz 141 -2.015357 7 Li dxx + 33 5.624818 2 H s 53 5.232936 4 H s + 98 -3.170834 6 Li s 95 2.860316 6 Li px + 97 2.593236 6 Li pz 124 -2.213849 7 Li px + 14 2.132750 1 Li s 68 -2.142277 5 Li pz + 141 -2.136239 7 Li dxx 88 -2.111130 5 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.247010D-01 - MO Center= -2.9D-01, -1.3D+00, -1.1D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.252370D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.635731 2 H s 53 -4.674314 4 H s - 95 3.057122 6 Li px 32 2.979365 2 H s - 97 -2.992257 6 Li pz 52 -2.581632 4 H s - 73 -2.397155 5 Li s 127 -2.228375 7 Li s - 131 2.189234 7 Li s 69 2.107761 5 Li s + 53 -5.421897 4 H s 33 5.010999 2 H s + 97 -3.213159 6 Li pz 95 2.899845 6 Li px + 52 -2.827646 4 H s 32 2.726046 2 H s + 131 2.333124 7 Li s 69 2.319965 5 Li s + 73 -2.244291 5 Li s 127 -2.168876 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.448625D-01 - MO Center= -6.2D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.450244D-01 + MO Center= -6.6D-01, -1.3D+00, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.325633 4 H s 33 5.359079 2 H s - 26 -5.161533 1 Li dxz 98 -4.121651 6 Li s - 68 -3.104945 5 Li pz 124 -2.981317 7 Li px - 52 2.602856 4 H s 88 -2.598992 5 Li dzz - 141 -2.527578 7 Li dxx 146 -2.446722 7 Li dzz + 53 -5.924789 4 H s 33 -5.751320 2 H s + 26 5.624640 1 Li dxz 98 4.455644 6 Li s + 68 3.128133 5 Li pz 124 2.949128 7 Li px + 88 2.614174 5 Li dzz 83 2.516796 5 Li dxx + 146 2.499075 7 Li dzz 9 2.477410 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.590174D-01 - MO Center= 7.7D-01, 3.9D+00, 7.8D-01, r^2= 5.4D+00 + Vector 94 Occ=0.000000D+00 E= 4.620984D-01 + MO Center= 4.1D-01, 3.2D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.177782 1 Li pz 32 1.174116 2 H s - 7 1.079554 1 Li px 52 -0.980269 4 H s - 131 -0.920034 7 Li s 73 0.857070 5 Li s - 33 0.795887 2 H s 13 0.715456 1 Li pz - 11 -0.702436 1 Li px 127 -0.527353 7 Li s + 52 -2.196057 4 H s 32 2.148404 2 H s + 9 -2.035925 1 Li pz 7 1.899255 1 Li px + 127 -1.658833 7 Li s 69 1.645914 5 Li s + 13 1.544855 1 Li pz 11 -1.515599 1 Li px + 33 1.463253 2 H s 53 -1.348231 4 H s - Vector 95 Occ=0.000000D+00 E= 4.693235D-01 - MO Center= -8.1D-01, -1.3D+00, -8.6D-01, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.707061D-01 + MO Center= -5.9D-01, -2.4D-01, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.955146 7 Li s 73 6.772661 5 Li s - 32 -5.189672 2 H s 33 -5.181182 2 H s - 127 5.053404 7 Li s 52 4.868131 4 H s - 69 -4.760945 5 Li s 53 4.539155 4 H s - 7 -4.117003 1 Li px 9 4.003619 1 Li pz + 73 7.153506 5 Li s 131 -7.057368 7 Li s + 33 -5.057295 2 H s 69 -4.790472 5 Li s + 53 4.764890 4 H s 127 4.778494 7 Li s + 52 4.740022 4 H s 32 -4.712144 2 H s + 9 3.919172 1 Li pz 7 -3.606677 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.872694D-01 - MO Center= -4.7D-01, -7.4D-01, -4.3D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.908877D-01 + MO Center= -6.0D-01, -1.4D+00, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.521648 1 Li dzz 24 3.371178 1 Li dxx - 9 2.736890 1 Li pz 97 2.682051 6 Li pz - 95 2.278850 6 Li px 7 2.143256 1 Li px - 117 -2.039692 6 Li dzz 102 1.974386 6 Li s - 6 -1.961652 1 Li s 112 -1.897734 6 Li dxx + 24 3.649148 1 Li dxx 29 3.648859 1 Li dzz + 7 3.023738 1 Li px 9 2.857438 1 Li pz + 95 2.825188 6 Li px 97 2.559802 6 Li pz + 112 -2.360562 6 Li dxx 117 -2.230799 6 Li dzz + 102 2.139325 6 Li s 114 -2.131487 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.058921D-01 - MO Center= 6.1D-01, 2.8D+00, 6.5D-01, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 4.957713D-01 + MO Center= 7.2D-01, 3.7D+00, 7.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.766057 6 Li s 53 -5.121131 4 H s - 33 -4.971493 2 H s 94 2.185642 6 Li s - 99 -1.815160 6 Li px 101 -1.769297 6 Li pz - 10 -1.714389 1 Li s 124 1.559744 7 Li px - 68 1.532461 5 Li pz 141 1.395017 7 Li dxx + 98 4.342501 6 Li s 33 -3.366174 2 H s + 53 -3.292619 4 H s 94 1.571811 6 Li s + 102 -1.443929 6 Li s 14 1.218595 1 Li s + 6 1.191196 1 Li s 99 -1.117041 6 Li px + 101 -1.107905 6 Li pz 124 0.945217 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.227171D-01 + MO Center= -3.3D-01, -1.4D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.504581 5 Li s 131 -3.499723 7 Li s + 65 2.492705 5 Li s 124 2.491408 7 Li px + 141 2.399525 7 Li dxx 88 -2.361467 5 Li dzz + 68 -2.348319 5 Li pz 123 -2.254052 7 Li s + 9 -2.135386 1 Li pz 7 2.078687 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.296071D-01 + MO Center= 2.8D-01, 5.6D-01, 2.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.164343 4 H s 33 7.028871 2 H s + 98 -5.323682 6 Li s 52 4.666988 4 H s + 32 4.469109 2 H s 112 -2.855623 6 Li dxx + 117 -2.853266 6 Li dzz 97 2.656553 6 Li pz + 95 2.625800 6 Li px 29 -2.322258 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.360805D-01 + MO Center= 5.4D-01, 2.8D+00, 5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.434557 6 Li s 53 4.801280 4 H s + 33 4.738452 2 H s 14 -4.425190 1 Li s + 52 3.259460 4 H s 149 3.249435 8 H s + 32 3.143553 2 H s 42 -3.062865 3 H s + 150 -2.637296 8 H s 98 -2.594451 6 Li s + + Vector 101 Occ=0.000000D+00 E= 6.129004D-01 + MO Center= 1.9D-01, -1.4D+00, -1.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.365186 4 H s 32 8.913877 2 H s + 97 -3.766582 6 Li pz 95 3.495202 6 Li px + 33 3.270670 2 H s 65 3.255107 5 Li s + 123 -3.219633 7 Li s 68 3.129798 5 Li pz + 53 -3.019005 4 H s 124 -2.822505 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.310688D-01 + MO Center= -5.6D-02, -1.5D+00, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.690421 2 H s 52 7.785870 4 H s + 94 -5.854009 6 Li s 124 -3.560918 7 Li px + 68 -3.382244 5 Li pz 6 -3.271958 1 Li s + 33 3.144801 2 H s 95 3.097081 6 Li px + 123 -2.948801 7 Li s 97 2.845096 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.622425D-01 + MO Center= -4.6D-02, -1.3D+00, -1.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.047817 2 H s 38 0.833717 2 H py + 52 -0.810462 4 H s 58 -0.811511 4 H py + 73 0.590704 5 Li s 131 -0.551685 7 Li s + 123 -0.419325 7 Li s 113 0.402649 6 Li dxy + 116 -0.397649 6 Li dyz 95 0.372908 6 Li px + + Vector 104 Occ=0.000000D+00 E= 6.955531D-01 + MO Center= 1.2D-02, -1.3D+00, -6.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.850512 4 H py 32 0.824949 2 H s + 38 0.827474 2 H py 52 0.740227 4 H s + 14 -0.691049 1 Li s 94 -0.678050 6 Li s + 102 0.559808 6 Li s 87 -0.474052 5 Li dyz + 142 -0.457723 7 Li dxy 116 0.353922 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.573396D-01 + MO Center= -4.1D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.318734 2 H s 52 -2.928867 4 H s + 9 -1.724391 1 Li pz 7 1.696222 1 Li px + 24 1.438649 1 Li dxx 29 -1.338829 1 Li dzz + 33 1.107545 2 H s 95 1.096822 6 Li px + 97 -0.931322 6 Li pz 57 0.869469 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.024350D-01 + MO Center= 1.9D-01, -1.4D+00, 7.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.174393 2 H s 95 1.062954 6 Li px + 32 1.051958 2 H s 97 -1.034711 6 Li pz + 117 1.034963 6 Li dzz 112 -1.024720 6 Li dxx + 53 -1.002116 4 H s 65 -0.968277 5 Li s + 52 -0.957713 4 H s 123 0.837220 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.166095D-01 + MO Center= -2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.393384 4 H s 32 2.336218 2 H s + 6 -2.147187 1 Li s 33 -1.802328 2 H s + 53 -1.729102 4 H s 102 -1.669802 6 Li s + 98 1.583220 6 Li s 14 1.366416 1 Li s + 7 -1.263771 1 Li px 9 -1.206885 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.305369D-01 + MO Center= 7.7D-01, 4.3D+00, 7.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.278352 6 Li s 98 -1.337456 6 Li s + 53 1.083858 4 H s 33 1.078353 2 H s + 131 -0.953187 7 Li s 73 -0.880640 5 Li s + 148 -0.745203 8 H s 41 -0.729802 3 H s + 42 0.665150 3 H s 47 0.647632 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.524989D-01 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844984 3 H px 49 -0.849092 3 H pz + 154 -0.845139 8 H px 156 0.848958 8 H pz + 33 0.263941 2 H s 32 0.239227 2 H s + 53 -0.238160 4 H s 52 -0.224310 4 H s + 73 -0.190353 5 Li s 131 0.184736 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.533104D-01 + MO Center= 8.0D-01, 4.5D+00, 8.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.184048 3 H py 155 -1.187032 8 H py + 102 -0.393381 6 Li s 94 -0.386551 6 Li s + 73 0.337327 5 Li s 131 0.336747 7 Li s + 14 -0.283201 1 Li s 32 0.268327 2 H s + 52 0.254410 4 H s 98 -0.232028 6 Li s + + Vector 111 Occ=0.000000D+00 E= 8.767631D-01 + MO Center= -2.1D-01, -1.3D+00, -9.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.932194 7 Li s 65 1.818830 5 Li s + 127 1.145853 7 Li s 53 -1.056615 4 H s + 33 -1.044311 2 H s 69 1.040436 5 Li s + 98 -0.982837 6 Li s 94 -0.945568 6 Li s + 115 0.937833 6 Li dyy 144 -0.767032 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068334D+00 + MO Center= -6.8D-01, -1.4D+00, -5.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.961829 7 Li dyz 78 0.937679 5 Li dxy + 136 -0.884806 7 Li dxy 81 0.860781 5 Li dyz + 145 0.432086 7 Li dyz 84 -0.417458 5 Li dxy + 142 0.345392 7 Li dxy 87 -0.334635 5 Li dyz + 110 -0.304965 6 Li dyz 107 0.291832 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074282D+00 + MO Center= -6.2D-01, -1.4D+00, -7.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.043904 5 Li dxy 139 1.037226 7 Li dyz + 81 0.854258 5 Li dyz 136 0.816815 7 Li dxy + 102 0.675656 6 Li s 84 -0.486454 5 Li dxy + 145 -0.488073 7 Li dyz 14 -0.420270 1 Li s + 33 -0.368998 2 H s 53 -0.363050 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.080396D+00 + MO Center= -9.4D-01, -1.4D+00, -5.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836480 1 Li s 138 -0.691321 7 Li dyy + 80 -0.626233 5 Li dyy 140 0.599717 7 Li dzz + 77 0.571135 5 Li dxx 14 -0.563321 1 Li s + 137 0.550104 7 Li dxz 73 0.530797 5 Li s + 53 0.501700 4 H s 79 0.465433 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084681D+00 + MO Center= -5.0D-01, -1.4D+00, -9.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.826174 5 Li s 131 -1.825603 7 Li s + 33 -0.913647 2 H s 17 0.839574 1 Li pz + 15 -0.824791 1 Li px 79 -0.748328 5 Li dxz + 137 0.695678 7 Li dxz 80 0.674850 5 Li dyy + 138 -0.620672 7 Li dyy 53 0.603624 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.096539D+00 + MO Center= -5.3D-02, -1.4D+00, -1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.055956 5 Li dxy 81 -1.000283 5 Li dyz + 139 -0.817060 7 Li dyz 136 0.782859 7 Li dxy + 84 -0.588930 5 Li dxy 87 0.477964 5 Li dyz + 145 0.459086 7 Li dyz 110 0.431183 6 Li dyz + 33 -0.378371 2 H s 142 -0.367190 7 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.099021D+00 + MO Center= -1.1D+00, -1.4D+00, -8.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.109311 7 Li dxy 139 -1.001093 7 Li dyz + 81 0.884022 5 Li dyz 78 -0.777275 5 Li dxy + 142 -0.533809 7 Li dxy 145 0.535361 7 Li dyz + 33 -0.460400 2 H s 87 -0.428461 5 Li dyz + 84 0.409711 5 Li dxy 107 -0.362181 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113417D+00 + MO Center= -7.6D-01, -1.4D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.018485 1 Li s 14 -3.778343 1 Li s + 10 2.213531 1 Li s 131 1.402955 7 Li s + 27 -1.356566 1 Li dyy 123 -1.349309 7 Li s + 73 1.335036 5 Li s 137 -1.082697 7 Li dxz + 79 -1.070835 5 Li dxz 65 -1.062456 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.122116D+00 + MO Center= 6.4D-01, -1.3D+00, 3.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.482991 6 Li s 53 -3.089930 4 H s + 65 2.832483 5 Li s 98 2.208108 6 Li s + 102 -1.867532 6 Li s 123 1.770270 7 Li s + 33 -1.711644 2 H s 52 -1.586642 4 H s + 115 -1.329730 6 Li dyy 6 -1.143055 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125451D+00 + MO Center= -3.7D-01, -1.4D+00, 2.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.941509 2 H s 123 -3.744957 7 Li s + 53 -3.281599 4 H s 65 3.096189 5 Li s + 32 2.432093 2 H s 52 -2.052473 4 H s + 127 -1.928112 7 Li s 69 1.876842 5 Li s + 95 1.381671 6 Li px 97 -1.212562 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138390D+00 + MO Center= 8.0D-01, -1.3D+00, 7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.334792 6 Li dxy 110 1.285092 6 Li dyz + 113 -0.800826 6 Li dxy 102 0.777634 6 Li s + 116 -0.774764 6 Li dyz 81 0.438417 5 Li dyz + 136 0.427050 7 Li dxy 131 -0.380080 7 Li s + 73 -0.373840 5 Li s 142 -0.315726 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151581D+00 + MO Center= 6.7D-01, -1.3D+00, 6.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.277418 6 Li dyz 107 1.241264 6 Li dxy + 113 -0.678567 6 Li dxy 116 0.630280 6 Li dyz + 81 -0.558668 5 Li dyz 136 0.523923 7 Li dxy + 22 0.420266 1 Li dyz 87 0.410012 5 Li dyz + 53 -0.385675 4 H s 142 -0.374178 7 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.152429D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.387352 1 Li dxy 22 1.309838 1 Li dyz + 25 -0.816365 1 Li dxy 28 -0.786331 1 Li dyz + 14 -0.388337 1 Li s 116 -0.335394 6 Li dyz + 102 0.330006 6 Li s 33 -0.287323 2 H s + 20 -0.232477 1 Li dxz 21 0.230185 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.161571D+00 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.926388 5 Li s 131 -1.777961 7 Li s + 69 -1.620147 5 Li s 127 1.567429 7 Li s + 123 1.338631 7 Li s 65 -1.281851 5 Li s + 13 -1.105950 1 Li pz 85 1.078224 5 Li dxz + 7 1.050788 1 Li px 11 1.047431 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171574D+00 + MO Center= 2.6D-01, -1.4D+00, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.924148 1 Li s 94 1.683355 6 Li s + 108 1.612488 6 Li dxz 14 -1.200667 1 Li s + 114 -1.109831 6 Li dxz 112 -0.929689 6 Li dxx + 117 -0.915032 6 Li dzz 21 -0.878725 1 Li dyy + 10 -0.767956 1 Li s 24 -0.770649 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.186420D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.850361 6 Li s 6 -4.433034 1 Li s + 14 2.526625 1 Li s 102 -1.788294 6 Li s + 115 -1.777509 6 Li dyy 10 -1.681823 1 Li s + 27 1.657895 1 Li dyy 112 -1.363683 6 Li dxx + 117 -1.360477 6 Li dzz 98 1.291976 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194498D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.410841 1 Li dyz 19 1.395302 1 Li dxy + 28 0.956095 1 Li dyz 25 -0.946517 1 Li dxy + 145 0.364371 7 Li dyz 84 -0.358552 5 Li dxy + 65 0.251113 5 Li s 123 -0.245778 7 Li s + 131 0.241627 7 Li s 73 -0.234980 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.258353D+00 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.005674 5 Li s 131 -1.812931 7 Li s + 17 1.153393 1 Li pz 15 -1.147229 1 Li px + 52 1.030764 4 H s 33 1.012365 2 H s + 23 0.907593 1 Li dzz 18 -0.898687 1 Li dxx + 32 -0.794598 2 H s 53 -0.755768 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.303913D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.397622 5 Li s 123 6.266692 7 Li s + 14 4.237982 1 Li s 94 -3.009761 6 Li s + 131 -2.012293 7 Li s 73 -1.921761 5 Li s + 86 -1.807960 5 Li dyy 144 -1.751228 7 Li dyy + 26 1.720269 1 Li dxz 83 -1.649320 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343346D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.524542 3 H s 148 -6.523431 8 H s + 47 2.842105 3 H px 49 2.832842 3 H pz + 154 2.843486 8 H px 156 2.834249 8 H pz + 14 1.075175 1 Li s 149 -1.051497 8 H s + 42 1.046099 3 H s 102 -1.001447 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.389528D+00 + MO Center= -3.0D-01, -1.4D+00, -6.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.514777 5 Li s 123 4.491589 7 Li s + 6 2.419209 1 Li s 83 -2.273542 5 Li dxx + 98 -2.227580 6 Li s 88 -2.108679 5 Li dzz + 86 -2.097196 5 Li dyy 146 -1.888324 7 Li dzz + 53 1.778555 4 H s 141 -1.730342 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.422377D+00 + MO Center= -4.8D-01, -1.4D+00, -4.4D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.307306 7 Li s 65 -10.686795 5 Li s + 141 -4.551882 7 Li dxx 146 -4.455561 7 Li dzz + 144 -4.207926 7 Li dyy 88 3.967931 5 Li dzz + 83 3.849560 5 Li dxx 86 3.629686 5 Li dyy + 33 2.488576 2 H s 135 -2.431590 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470533D+00 + MO Center= -4.4D-01, -1.4D+00, -7.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.711521 5 Li s 123 12.370387 7 Li s + 88 -5.486427 5 Li dzz 141 -4.976790 7 Li dxx + 83 -4.729358 5 Li dxx 86 -4.631618 5 Li dyy + 146 -4.276705 7 Li dzz 144 -4.200323 7 Li dyy + 6 4.022867 1 Li s 53 4.036872 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.503466D+00 + MO Center= -4.0D-01, -1.4D+00, -1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.313851 7 Li s 65 10.797609 5 Li s + 141 4.161368 7 Li dxx 88 -3.967836 5 Li dzz + 146 3.784887 7 Li dzz 83 -3.596330 5 Li dxx + 144 3.613334 7 Li dyy 86 -3.453829 5 Li dyy + 138 2.125880 7 Li dyy 80 -2.015431 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.528628D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.175699 6 Li s 6 11.098731 1 Li s + 112 -7.088827 6 Li dxx 117 -7.086857 6 Li dzz + 115 -6.433945 6 Li dyy 29 -4.003081 1 Li dzz + 24 -3.961906 1 Li dxx 27 -3.688618 1 Li dyy + 109 -3.619529 6 Li dyy 90 -3.472740 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585223D+00 + MO Center= -5.5D-01, -1.5D+00, -5.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.753030 1 Li s 94 -10.693777 6 Li s + 24 -7.506011 1 Li dxx 29 -7.523299 1 Li dzz + 27 -6.361696 1 Li dyy 112 4.551772 6 Li dxx + 117 4.569172 6 Li dzz 21 -3.773751 1 Li dyy + 115 3.775497 6 Li dyy 2 -3.552598 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.248418D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.795159 6 Li s 41 -1.437911 3 H s + 148 -1.418025 8 H s 131 -1.374546 7 Li s + 73 -1.288989 5 Li s 33 1.128734 2 H s + 40 1.124489 3 H s 147 1.121050 8 H s + 53 1.101174 4 H s 42 1.040598 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368439D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.704252 3 H s 148 -3.708011 8 H s + 102 2.322933 6 Li s 149 1.981717 8 H s + 42 -1.970824 3 H s 14 -1.728349 1 Li s + 150 -1.384892 8 H s 43 1.343139 3 H s + 40 -1.096282 3 H s 147 1.099894 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420146D+00 + MO Center= 2.6D-01, -1.4D+00, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.408098 4 H s 32 4.392868 2 H s + 51 -2.438992 4 H s 31 -1.966561 2 H s + 68 -1.785029 5 Li pz 97 1.478819 6 Li pz + 124 -1.449641 7 Li px 53 1.378182 4 H s + 117 -1.356204 6 Li dzz 50 1.312308 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.436904D+00 + MO Center= -2.4D-01, -1.4D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.480819 2 H s 52 -4.285372 4 H s + 31 -2.405601 2 H s 51 1.898865 4 H s + 95 1.781408 6 Li px 33 1.617184 2 H s + 124 -1.619462 7 Li px 97 -1.480622 6 Li pz + 30 1.307627 2 H s 68 1.243796 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.236714D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.924202 6 Li s 41 -0.559826 3 H s + 148 -0.548575 8 H s 44 -0.518279 3 H px + 151 0.519971 8 H px 46 -0.516597 3 H pz + 153 0.518294 8 H pz 98 -0.431813 6 Li s + 131 -0.430660 7 Li s 73 -0.410484 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543620D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.849783 7 Li s 73 0.837089 5 Li s + 44 0.590917 3 H px 46 -0.593349 3 H pz + 151 0.586992 8 H px 153 -0.589341 8 H pz + 17 0.308137 1 Li pz 15 -0.302063 1 Li px + 47 -0.284208 3 H px 49 0.285410 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563730D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.364359 6 Li s 33 -1.108678 2 H s + 53 -1.083111 4 H s 45 -0.829898 3 H py + 152 -0.831528 8 H py 48 0.408682 3 H py + 155 0.407445 8 H py 99 -0.335709 6 Li px + 101 -0.334910 6 Li pz 94 0.309788 6 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696545D+00 + MO Center= 8.4D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878271 2 H py 55 -0.878449 4 H py + 38 -0.553085 2 H py 58 0.551146 4 H py + 116 0.128449 6 Li dyz 113 -0.127189 6 Li dxy + 32 -0.125091 2 H s 52 0.111900 4 H s + 87 -0.104485 5 Li dyz 142 0.101963 7 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720684D+00 + MO Center= 6.6D-03, -1.4D+00, -9.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883368 2 H py 55 0.881981 4 H py + 38 -0.572095 2 H py 58 -0.569134 4 H py + 32 -0.139121 2 H s 87 0.137580 5 Li dyz + 96 0.138013 6 Li py 142 0.135196 7 Li dxy + 14 0.126614 1 Li s 102 -0.126333 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818329D+00 + MO Center= 2.6D-01, -1.4D+00, -3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.459011 1 Li s 54 -0.952304 4 H px + 57 0.713539 4 H px 36 -0.691437 2 H pz + 7 0.669421 1 Li px 52 -0.646495 4 H s + 10 -0.596406 1 Li s 39 0.518836 2 H pz + 9 0.472301 1 Li pz 102 0.472931 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831737D+00 + MO Center= -3.0D-01, -1.4D+00, 2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.006175 2 H pz 131 0.928614 7 Li s + 73 -0.895966 5 Li s 32 0.768550 2 H s + 54 -0.771148 4 H px 39 -0.764360 2 H pz + 9 -0.704290 1 Li pz 52 -0.657775 4 H s + 57 0.583474 4 H px 17 -0.546756 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848305D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642498 8 H px 153 0.645551 8 H pz + 44 0.639021 3 H px 46 -0.641994 3 H pz + 156 -0.468245 8 H pz 47 -0.464543 3 H px + 49 0.466695 3 H pz 154 0.466020 8 H px + 73 0.085170 5 Li s 131 -0.082823 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849047D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902699 3 H py 152 -0.900080 8 H py + 48 -0.656787 3 H py 155 0.653977 8 H py + 102 0.191059 6 Li s 131 -0.149893 7 Li s + 73 -0.140516 5 Li s 14 0.102086 1 Li s + 10 -0.098541 1 Li s 32 -0.085075 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.989460D+00 + MO Center= 5.8D-01, -1.4D+00, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.513319 5 Li s 56 -1.114987 4 H pz + 59 1.009549 4 H pz 94 -0.830647 6 Li s + 123 -0.755846 7 Li s 34 0.640491 2 H px + 37 -0.584906 2 H px 86 -0.451830 5 Li dyy + 131 0.421978 7 Li s 73 -0.389440 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.000591D+00 + MO Center= -5.4D-01, -1.4D+00, 6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.733409 6 Li s 123 -1.574186 7 Li s + 34 1.044677 2 H px 37 -0.959067 2 H px + 65 -0.881207 5 Li s 115 -0.759814 6 Li dyy + 117 -0.629094 6 Li dzz 6 0.577062 1 Li s + 112 -0.533032 6 Li dxx 56 0.513313 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.302401D+00 + MO Center= -3.6D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.043515 7 Li s 94 2.990159 6 Li s + 65 2.913946 5 Li s 6 -1.374163 1 Li s + 33 -0.986043 2 H s 53 -0.946908 4 H s + 118 -0.934368 7 Li s 60 -0.888436 5 Li s + 89 -0.852787 6 Li s 32 -0.728184 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319694D+00 + MO Center= -6.5D-01, -1.4D+00, -7.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.267500 5 Li s 123 -3.182683 7 Li s + 60 -1.154570 5 Li s 118 1.129350 7 Li s + 61 0.932557 5 Li s 119 -0.914110 7 Li s + 73 0.871686 5 Li s 131 -0.861218 7 Li s + 86 -0.816894 5 Li dyy 83 -0.811654 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359119D+00 + MO Center= -7.7D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.355741 1 Li s 65 1.396145 5 Li s + 123 1.335632 7 Li s 1 -1.286209 1 Li s + 2 1.071515 1 Li s 102 -1.012251 6 Li s + 27 -0.841691 1 Li dyy 98 0.816599 6 Li s + 18 -0.771449 1 Li dxx 23 -0.773572 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421139D+00 + MO Center= 1.9D-01, -1.4D+00, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.755372 6 Li s 6 2.497615 1 Li s + 89 -1.235043 6 Li s 90 1.106532 6 Li s + 1 -0.823668 1 Li s 106 -0.736904 6 Li dxx + 111 -0.730676 6 Li dzz 102 0.685033 6 Li s + 115 -0.655657 6 Li dyy 27 -0.651489 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039297D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641797 3 H s 148 -1.642736 8 H s + 47 0.935189 3 H px 49 0.932154 3 H pz + 154 0.934563 8 H px 156 0.931510 8 H pz + 44 -0.821818 3 H px 46 -0.819152 3 H pz + 151 -0.821044 8 H px 153 -0.818359 8 H pz alpha - beta orbital overlaps @@ -219344,82 +336946,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.750 0.885 0.715 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.750 0.890 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.956 0.770 0.897 0.988 0.960 0.948 0.893 0.820 0.811 0.765 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.973 0.748 0.894 0.988 0.923 0.896 0.892 0.770 0.736 0.593 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 24 29 32 - overlap 0.640 0.683 0.615 0.707 0.647 0.944 0.734 0.590 0.786 0.564 + beta 20 25 19 22 26 28 24 27 30 31 + overlap 0.690 0.718 0.558 0.719 0.812 0.988 0.921 0.600 0.689 0.570 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.875 0.696 0.939 0.562 0.797 0.831 0.780 0.912 0.845 0.957 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.660 0.853 0.888 0.846 0.804 0.694 0.784 0.851 0.719 0.951 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 45 44 47 48 49 51 - overlap 0.902 0.941 0.902 0.634 0.644 0.869 0.806 0.828 0.943 0.752 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.906 0.917 0.825 0.830 0.769 0.742 0.948 0.837 0.973 0.800 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 54 56 55 57 59 58 60 - overlap 0.823 0.694 0.707 0.815 0.790 0.949 0.886 0.701 0.970 0.756 + beta 50 53 52 54 56 55 59 57 58 60 + overlap 0.839 0.814 0.829 0.733 0.712 0.964 0.767 0.971 0.957 0.752 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.967 0.965 0.955 0.970 0.942 0.970 0.993 0.995 0.954 0.950 + overlap 0.915 0.906 0.956 0.962 0.940 0.967 0.993 0.995 0.938 0.933 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.980 0.814 0.809 0.991 0.972 0.962 0.927 0.951 0.950 0.904 + overlap 0.984 0.834 0.826 0.994 0.773 0.954 0.749 0.977 0.949 0.900 alpha 81 82 83 84 85 86 87 88 89 90 - beta 84 81 85 84 83 87 88 89 86 91 - overlap 0.567 0.631 0.900 0.688 0.510 0.876 0.979 0.742 0.915 0.837 + beta 82 81 85 83 84 87 88 89 86 91 + overlap 0.830 0.781 0.906 0.959 0.715 0.836 0.980 0.811 0.987 0.823 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.992 0.873 0.909 0.996 0.996 0.991 0.993 0.978 0.896 0.878 + overlap 0.993 0.837 0.814 0.988 0.988 0.995 0.996 0.888 0.979 0.882 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.892 0.893 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.992 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.958 0.867 0.876 0.885 0.659 0.807 0.842 0.738 0.881 + overlap 0.995 0.965 0.877 0.875 0.891 0.668 0.849 0.929 0.852 0.886 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.725 0.748 0.732 0.949 0.854 0.775 0.994 0.994 0.982 1.000 + overlap 0.771 0.752 0.840 0.961 0.977 0.766 0.996 0.995 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.930 0.878 0.941 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.934 0.928 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.997 0.999 1.000 + overlap 1.000 0.997 1.000 0.998 0.999 1.000 -------------------------- Expectation value of S2: @@ -219429,13 +337031,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60368523 y = -1.97822456 z = -0.60666722 + x = -0.56613474 y = -1.96636514 z = -0.56425121 moments of inertia (a.u.) ------------------ - 616.561789660877 -84.007416794005 217.007500331982 - -84.007416794005 726.388368513678 -83.067910094663 - 217.007500331982 -83.067910094663 610.441942337301 + 618.292192301810 -57.714913562601 211.000965594647 + -57.714913562601 734.839821445681 -56.459091661589 + 211.000965594647 -56.459091661589 605.547542289644 Multipole analysis of the density --------------------------------- @@ -219444,20 +337046,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.311239 4.940766 1.789096 -6.418623 - 1 0 1 0 -2.085484 10.973962 7.183836 -20.243282 - 1 0 0 1 0.197357 4.823108 1.819440 -6.445192 + 1 1 0 0 0.343146 4.754898 1.605687 -6.017438 + 1 0 1 0 -2.473539 10.298042 7.344997 -20.116577 + 1 0 0 1 0.384265 4.758301 1.617988 -5.992024 - 2 2 0 0 3.597080 -95.497687 -68.491214 167.585980 - 2 1 1 0 0.263178 -40.474248 -28.526187 69.263613 - 2 1 0 1 -17.978265 36.362796 34.674047 -89.015107 - 2 0 2 0 -11.261970 -140.253168 -119.818148 248.809346 - 2 0 1 1 0.608611 -40.019706 -28.600389 69.228706 - 2 0 0 2 4.556638 -96.236113 -69.895752 170.688502 + 2 2 0 0 3.855625 -94.825881 -68.139367 166.820873 + 2 1 1 0 -0.400968 -32.402940 -23.047569 55.049541 + 2 1 0 1 -17.770900 35.555660 34.502223 -87.828783 + 2 0 2 0 -10.046820 -137.906312 -123.151263 251.010756 + 2 0 1 1 -0.625904 -32.369770 -23.085310 54.829177 + 2 0 0 2 4.898648 -97.337976 -70.130421 172.367045 Line search: - step= 1.00 grad=-2.5D-05 hess= 9.1D-06 energy= -29.708970 mode=downhill - new step= 1.39 predicted energy= -29.708972 + step= 1.00 grad=-1.3D-05 hess= 3.7D-06 energy= -29.708922 mode=downhill + new step= 1.69 predicted energy= -29.708923 -------- Step 50 @@ -219471,14 +337073,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12634170 -1.84455450 -1.09983462 - 2 h 1.0000 -1.14172618 -1.27396281 1.06988822 - 3 h 1.0000 0.63050254 4.38550219 0.64644738 - 4 h 1.0000 1.04811408 -1.25402451 -1.18744920 - 5 li 3.0000 1.61573625 -1.56395322 -3.12819179 - 6 li 3.0000 0.88668534 -0.76158831 0.86722444 - 7 li 3.0000 -3.09110974 -1.57228652 1.63762358 - 8 h 1.0000 1.20288591 4.59505978 1.22325148 + 1 li 3.0000 -1.14169232 -1.56450309 -1.13768889 + 2 h 1.0000 -1.11008066 -1.40287330 1.10119751 + 3 h 1.0000 0.51714046 4.55009192 0.53603281 + 4 h 1.0000 1.11763574 -1.38817531 -1.13073647 + 5 li 3.0000 1.61948044 -1.43954243 -3.11737927 + 6 li 3.0000 0.98211684 -1.24529238 0.98024124 + 7 li 3.0000 -3.06548009 -1.45491877 1.67432538 + 8 h 1.0000 1.10562610 4.65540548 1.12296715 Atomic Mass ----------- @@ -219487,13 +337089,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5627246762 + Effective nuclear repulsion energy (a.u.) 15.5091190094 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4351088736 -20.3609905823 -6.4579445043 + -6.0214299990 -20.2168957103 -5.9942932322 NWChem DFT Module @@ -219527,9 +337129,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -219553,7 +337155,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -219565,1957 +337167,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3173.8 - Time prior to 1st pass: 3173.8 + Time after variat. SCF: 232.2 + Time prior to 1st pass: 232.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089645929 -4.53D+01 7.04D-05 5.63D-06 3177.4 - 2.68D-05 5.43D-06 - d= 0,ls=0.0,diis 2 -29.7089713546 -6.76D-06 6.29D-05 4.38D-07 3180.8 - 1.35D-05 2.62D-07 - d= 0,ls=0.0,diis 3 -29.7089670997 4.25D-06 8.12D-05 1.67D-06 3184.2 - 6.50D-06 5.52D-07 - d= 0,ls=0.0,diis 4 -29.7089695617 -2.46D-06 3.50D-05 8.73D-07 3187.6 - 3.73D-06 2.92D-07 - d= 0,ls=0.0,diis 5 -29.7089721648 -2.60D-06 3.92D-06 8.40D-09 3191.0 - 9.36D-07 3.09D-09 - d= 0,ls=0.0,diis 6 -29.7089721866 -2.18D-08 2.14D-06 9.41D-10 3194.4 - 4.47D-07 5.91D-10 + d= 0,ls=0.0,diis 1 -29.7089179915 -4.52D+01 6.25D-05 2.95D-06 232.5 + 2.86D-05 3.03D-06 + d= 0,ls=0.0,diis 2 -29.7089208723 -2.88D-06 7.81D-05 4.51D-07 232.7 + 1.14D-05 2.39D-07 + d= 0,ls=0.0,diis 3 -29.7089187029 2.17D-06 7.22D-05 1.01D-06 232.9 + 6.05D-06 3.85D-07 + d= 0,ls=0.0,diis 4 -29.7089185835 1.19D-07 3.85D-05 1.02D-06 233.1 + 3.58D-06 3.41D-07 + d= 0,ls=0.0,diis 5 -29.7089216289 -3.05D-06 4.70D-06 6.96D-09 233.3 + 1.01D-06 2.26D-09 + d= 0,ls=0.0,diis 6 -29.7089216401 -1.12D-08 3.62D-06 1.91D-09 233.5 + 4.89D-07 6.17D-10 - Total DFT energy = -29.708972186639 - One electron energy = -69.932049713110 - Coulomb energy = 30.490057076434 - Exchange-Corr. energy = -5.829704226139 - Nuclear repulsion energy = 15.562724676175 + Total DFT energy = -29.708921640121 + One electron energy = -69.832876279783 + Coulomb energy = 30.444775867078 + Exchange-Corr. energy = -5.829940236852 + Nuclear repulsion energy = 15.509119009436 - Numeric. integr. density = 15.000001502906 + Numeric. integr. density = 14.999998644811 - Total iterative time = 20.6s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782369D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782059D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587479 5 Li s 61 0.434781 5 Li s + 118 0.587464 7 Li s 119 0.434904 7 Li s + 123 0.087783 7 Li s 131 -0.062344 7 Li s + 33 0.051811 2 H s 141 -0.043818 7 Li dxx + 146 -0.039002 7 Li dzz 144 -0.036636 7 Li dyy + 98 -0.027724 6 Li s 32 0.025700 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780933D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781254D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587481 7 Li s 119 0.434962 7 Li s + 60 0.587467 5 Li s 61 0.434981 5 Li s + 65 0.087553 5 Li s 73 -0.060908 5 Li s + 53 0.049779 4 H s 88 -0.043929 5 Li dzz + 83 -0.038781 5 Li dxx 86 -0.036391 5 Li dyy + 98 -0.027443 6 Li s 52 0.025806 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772391D+00 - MO Center= 8.9D-01, -7.6D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772420D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587484 6 Li s 90 0.434295 6 Li s + 89 0.587486 6 Li s 90 0.434254 6 Li s + 94 0.074662 6 Li s 33 0.046448 2 H s + 53 0.044787 4 H s 112 -0.044896 6 Li dxx + 117 -0.044894 6 Li dzz 115 -0.037058 6 Li dyy + 102 -0.032827 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751618D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.752078D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588279 1 Li s 2 0.429657 1 Li s + 1 0.588282 1 Li s 2 0.429671 1 Li s + 6 0.118268 1 Li s 29 -0.054217 1 Li dzz + 24 -0.053916 1 Li dxx 27 -0.045451 1 Li dyy + 14 -0.036048 1 Li s 98 -0.026382 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.419578D-01 - MO Center= 9.1D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.368922D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246381 3 H s 148 0.247059 8 H s - 102 0.215165 6 Li s 42 0.200209 3 H s - 40 0.182381 3 H s 147 0.181729 8 H s - 149 0.178605 8 H s + 41 0.247030 3 H s 148 0.247454 8 H s + 42 0.192427 3 H s 40 0.182269 3 H s + 147 0.181952 8 H s 149 0.182721 8 H s + 102 0.140315 6 Li s 73 -0.065743 5 Li s + 131 -0.064417 7 Li s 98 0.053603 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.919032D-01 - MO Center= -1.0D-01, -1.3D+00, -1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.920313D-01 + MO Center= -1.5D-01, -1.4D+00, 1.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312803 2 H s 52 0.309819 4 H s - 94 0.235825 6 Li s 6 0.188003 1 Li s - 31 0.165871 2 H s 51 0.166552 4 H s + 32 0.324980 2 H s 52 0.297072 4 H s + 94 0.232441 6 Li s 6 0.189255 1 Li s + 31 0.174094 2 H s 51 0.158290 4 H s + 102 -0.122075 6 Li s 30 0.119227 2 H s + 50 0.108805 4 H s 123 0.100365 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.650773D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.653253D-01 + MO Center= 1.7D-02, -1.4D+00, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.329630 2 H s 52 -0.325740 4 H s - 31 0.186459 2 H s 51 -0.185690 4 H s - 131 -0.156825 7 Li s 73 0.150691 5 Li s + 52 -0.338227 4 H s 32 0.312857 2 H s + 51 -0.192560 4 H s 31 0.179572 2 H s + 73 0.153783 5 Li s 131 -0.154031 7 Li s + 65 -0.149157 5 Li s 123 0.141463 7 Li s + 50 -0.126751 4 H s 30 0.117705 2 H s - Vector 8 Occ=1.000000D+00 E=-1.610659D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.610646D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.286882 6 Li s 10 -0.259081 1 Li s - 123 -0.232898 7 Li s 65 -0.230878 5 Li s - 6 -0.224234 1 Li s 69 -0.220325 5 Li s - 127 -0.216194 7 Li s 98 0.167270 6 Li s + 102 -0.278142 6 Li s 10 0.256875 1 Li s + 123 0.232934 7 Li s 65 0.229833 5 Li s + 6 0.225825 1 Li s 127 0.223690 7 Li s + 69 0.213932 5 Li s 98 -0.164429 6 Li s + 7 -0.156039 1 Li px 9 -0.153874 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471241D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471286D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.331641 5 Li s 73 0.319983 5 Li s - 131 -0.308715 7 Li s 123 -0.305806 7 Li s - 69 0.238795 5 Li s 127 -0.202986 7 Li s - 68 -0.178149 5 Li pz 124 0.169440 7 Li px - 53 -0.161358 4 H s 13 -0.151835 1 Li pz + 123 -0.329394 7 Li s 131 -0.314188 7 Li s + 65 0.309259 5 Li s 73 0.296541 5 Li s + 127 -0.236440 7 Li s 69 0.210105 5 Li s + 124 0.184174 7 Li px 68 -0.175111 5 Li pz + 33 0.166706 2 H s 53 -0.152289 4 H s - Vector 10 Occ=0.000000D+00 E=-1.323076D-01 - MO Center= 1.6D-01, -1.2D+00, 2.5D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.326786D-01 + MO Center= 3.0D-01, -1.4D+00, 3.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.195027 1 Li s 102 -0.544471 6 Li s - 98 -0.521337 6 Li s 131 -0.423615 7 Li s - 73 -0.410150 5 Li s 127 -0.389677 7 Li s - 10 0.382132 1 Li s 69 -0.368684 5 Li s - 6 0.266532 1 Li s 94 -0.243552 6 Li s + 14 1.201075 1 Li s 102 -0.593191 6 Li s + 98 -0.541476 6 Li s 73 -0.400742 5 Li s + 10 0.394976 1 Li s 131 -0.390452 7 Li s + 69 -0.382616 5 Li s 127 -0.376818 7 Li s + 6 0.258103 1 Li s 94 -0.222165 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208499D-01 - MO Center= -2.2D-01, -1.9D+00, -2.9D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.206715D-01 + MO Center= -3.6D-01, -1.9D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.588671 6 Li s 102 0.382761 6 Li s - 53 -0.293663 4 H s 33 -0.271739 2 H s - 100 -0.251946 6 Li py 73 -0.245927 5 Li s - 131 -0.240495 7 Li s 43 -0.174339 3 H s - 8 -0.167890 1 Li py 71 -0.151605 5 Li py + 98 0.510437 6 Li s 14 0.318860 1 Li s + 73 -0.281777 5 Li s 33 -0.276782 2 H s + 53 -0.274652 4 H s 102 0.266812 6 Li s + 100 -0.261586 6 Li py 131 -0.254445 7 Li s + 129 -0.164410 7 Li py 125 -0.162216 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.170418D-01 - MO Center= 3.0D-01, -6.9D-01, 3.9D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.178484D-01 + MO Center= 5.4D-01, -1.0D+00, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.342953 6 Li s 131 -0.568637 7 Li s - 73 -0.443474 5 Li s 98 0.363802 6 Li s - 94 0.306072 6 Li s 10 0.271424 1 Li s - 53 -0.238153 4 H s 99 0.229796 6 Li px - 33 -0.206848 2 H s 101 0.201431 6 Li pz + 102 1.471343 6 Li s 73 -0.608884 5 Li s + 131 -0.470191 7 Li s 98 0.445901 6 Li s + 33 -0.268244 2 H s 94 0.253501 6 Li s + 14 -0.235600 1 Li s 101 0.227792 6 Li pz + 10 0.222227 1 Li s 53 -0.197343 4 H s - Vector 13 Occ=0.000000D+00 E=-1.138524D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.139870D-01 + MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.657800 7 Li s 73 1.633383 5 Li s - 17 0.716078 1 Li pz 15 -0.700173 1 Li px - 33 0.410564 2 H s 53 -0.378378 4 H s - 70 0.335547 5 Li px 101 -0.335028 6 Li pz - 130 -0.327772 7 Li pz 99 0.312837 6 Li px + 131 -1.639174 7 Li s 73 1.569091 5 Li s + 15 -0.674223 1 Li px 17 0.671921 1 Li pz + 53 -0.426619 4 H s 33 0.376980 2 H s + 130 -0.347756 7 Li pz 70 0.339348 5 Li px + 99 0.335008 6 Li px 101 -0.308243 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.841558D-02 - MO Center= -7.9D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.840801D-02 + MO Center= -7.5D-01, -1.5D+00, -8.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.398895 5 Li py 129 -0.393844 7 Li py - 131 -0.370000 7 Li s 73 0.346327 5 Li s - 67 0.201221 5 Li py 125 -0.200956 7 Li py - 75 0.190899 5 Li py 133 -0.186518 7 Li py - 17 0.176930 1 Li pz 15 -0.175137 1 Li px + 71 0.422029 5 Li py 129 -0.421728 7 Li py + 73 0.388379 5 Li s 131 -0.386441 7 Li s + 133 -0.213223 7 Li py 67 0.210647 5 Li py + 125 -0.210005 7 Li py 75 0.206801 5 Li py + 15 -0.165803 1 Li px 17 0.165825 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.546742D-02 - MO Center= 3.5D-01, -5.3D-01, 2.5D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.651917D-02 + MO Center= 7.7D-01, -1.0D+00, 7.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.004827 4 H s 14 0.953710 1 Li s - 33 -0.958322 2 H s 10 -0.706036 1 Li s - 43 0.676568 3 H s 100 -0.648948 6 Li py - 150 -0.584825 8 H s 98 0.533467 6 Li s - 99 -0.483822 6 Li px 101 -0.479013 6 Li pz + 14 2.164114 1 Li s 102 -1.958312 6 Li s + 100 -0.915561 6 Li py 98 0.787860 6 Li s + 104 -0.672297 6 Li py 53 -0.635749 4 H s + 33 -0.631464 2 H s 43 0.542240 3 H s + 150 -0.504009 8 H s 12 0.422225 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.386857D-02 - MO Center= 6.5D-01, -7.4D-01, 6.2D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396833D-02 + MO Center= 3.2D-01, -9.5D-01, 3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.878843 1 Li s 98 1.119412 6 Li s - 131 -1.086151 7 Li s 73 -1.027537 5 Li s - 102 -0.980639 6 Li s 100 -0.859950 6 Li py - 104 -0.622782 6 Li py 16 0.559604 1 Li py - 12 0.461345 1 Li py 10 -0.417549 1 Li s + 14 1.768582 1 Li s 73 -1.206255 5 Li s + 131 -1.209901 7 Li s 33 0.631967 2 H s + 53 0.564338 4 H s 128 -0.496968 7 Li px + 72 -0.471372 5 Li pz 132 -0.418964 7 Li px + 76 -0.407747 5 Li pz 70 -0.343596 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.876039D-02 - MO Center= 5.6D-01, -7.7D-01, 8.5D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.838067D-02 + MO Center= 8.3D-01, -1.2D+00, 7.4D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.442662 5 Li s 131 -2.131930 7 Li s - 33 -1.738346 2 H s 53 1.693822 4 H s - 15 -1.131349 1 Li px 17 0.869448 1 Li pz - 14 -0.792433 1 Li s 101 0.748830 6 Li pz - 103 -0.734623 6 Li px 99 -0.688292 6 Li px + 73 2.304546 5 Li s 131 -2.146320 7 Li s + 33 -1.784154 2 H s 53 1.790933 4 H s + 15 -1.072050 1 Li px 17 1.063236 1 Li pz + 101 0.744468 6 Li pz 99 -0.715714 6 Li px + 105 0.630345 6 Li pz 103 -0.599140 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.797307D-02 - MO Center= -3.7D-01, -7.7D-01, -7.2D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.648324D-02 + MO Center= -1.5D+00, -8.5D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.076509 1 Li s 102 -2.948716 6 Li s - 131 -2.056763 7 Li s 17 1.315489 1 Li pz - 73 -1.170448 5 Li s 15 0.961360 1 Li px - 10 -0.943182 1 Li s 43 0.682413 3 H s - 150 -0.618765 8 H s 69 -0.611734 5 Li s + 14 7.873238 1 Li s 102 -4.197633 6 Li s + 15 1.401754 1 Li px 17 1.294526 1 Li pz + 73 -1.248042 5 Li s 10 -1.037284 1 Li s + 131 -0.958836 7 Li s 127 -0.735243 7 Li s + 69 -0.707711 5 Li s 103 0.480058 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.208225D-02 - MO Center= 4.6D-01, 7.8D-01, 5.0D-01, r^2= 4.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.168363D-02 + MO Center= -2.3D-01, -1.0D+00, -1.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.263088 6 Li s 73 -1.478798 5 Li s - 131 -1.473871 7 Li s 98 -1.370531 6 Li s - 150 0.595557 8 H s 53 0.552616 4 H s - 33 0.536954 2 H s 76 -0.511180 5 Li pz - 132 -0.509584 7 Li px 43 -0.417927 3 H s + 102 4.261354 6 Li s 73 -1.572180 5 Li s + 131 -1.485664 7 Li s 14 -1.053937 1 Li s + 98 -1.009372 6 Li s 103 -0.596660 6 Li px + 105 -0.577844 6 Li pz 133 0.507897 7 Li py + 75 0.493642 5 Li py 12 -0.482300 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.074607D-02 - MO Center= -1.1D+00, -2.0D+00, -1.7D+00, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-6.954066D-02 + MO Center= -7.5D-01, -1.7D+00, -6.7D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.821256 6 Li s 73 -2.282403 5 Li s - 131 -1.751393 7 Li s 10 -1.079610 1 Li s - 69 0.910282 5 Li s 150 -0.885978 8 H s - 43 0.867810 3 H s 127 0.803997 7 Li s - 105 -0.790773 6 Li pz 103 -0.755453 6 Li px + 14 3.873081 1 Li s 73 -3.244558 5 Li s + 131 -3.152329 7 Li s 102 2.905143 6 Li s + 10 -1.039709 1 Li s 33 -0.877136 2 H s + 15 0.853442 1 Li px 53 -0.856575 4 H s + 17 0.782650 1 Li pz 76 -0.604764 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.914728D-02 - MO Center= 2.3D-02, -1.6D+00, -3.1D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.803395D-02 + MO Center= 8.7D-02, -1.1D+00, 1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.984241 1 Li s 131 -2.523764 7 Li s - 73 -2.319652 5 Li s 17 0.922008 1 Li pz - 15 0.854087 1 Li px 98 -0.835035 6 Li s - 75 -0.571082 5 Li py 133 -0.568732 7 Li py - 12 0.565137 1 Li py 16 0.527123 1 Li py + 14 3.511647 1 Li s 102 -2.638078 6 Li s + 131 -2.205493 7 Li s 10 -1.565052 1 Li s + 98 1.393132 6 Li s 127 0.992581 7 Li s + 17 0.887789 1 Li pz 33 -0.775335 2 H s + 150 -0.740978 8 H s 43 0.729388 3 H s - Vector 22 Occ=0.000000D+00 E=-6.676565D-02 - MO Center= -2.4D+00, -2.0D+00, -2.0D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.680485D-02 + MO Center= -1.5D+00, -1.2D+00, -2.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.780510 7 Li s 73 6.516156 5 Li s - 17 2.068112 1 Li pz 15 -1.990872 1 Li px - 134 1.028477 7 Li pz 74 -0.997514 5 Li px - 127 1.002175 7 Li s 69 -0.941662 5 Li s - 132 -0.530758 7 Li px 103 -0.510992 6 Li px + 73 7.241098 5 Li s 131 -7.111001 7 Li s + 15 -2.224606 1 Li px 17 2.126702 1 Li pz + 74 -1.125501 5 Li px 134 1.101231 7 Li pz + 69 -1.062132 5 Li s 127 0.818100 7 Li s + 132 -0.648407 7 Li px 53 0.584223 4 H s - Vector 23 Occ=0.000000D+00 E=-6.406464D-02 - MO Center= -1.4D+00, -2.2D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.421083D-02 + MO Center= -1.4D+00, -5.3D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.269101 1 Li py 98 -1.329164 6 Li s - 133 -0.897623 7 Li py 75 -0.878571 5 Li py - 53 0.830847 4 H s 33 0.818196 2 H s - 14 -0.784094 1 Li s 15 -0.689564 1 Li px - 17 -0.596076 1 Li pz 43 0.587731 3 H s + 14 3.155364 1 Li s 102 -2.825468 6 Li s + 16 2.411572 1 Li py 98 -2.034259 6 Li s + 33 0.986952 2 H s 53 0.953971 4 H s + 75 -0.905952 5 Li py 133 -0.887922 7 Li py + 43 0.737413 3 H s 150 -0.612756 8 H s - Vector 24 Occ=0.000000D+00 E=-6.181914D-02 - MO Center= -4.1D-01, -1.4D+00, -7.0D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.184984D-02 + MO Center= -7.4D-01, -1.4D+00, -2.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.652125 7 Li s 73 5.197959 5 Li s - 17 1.681482 1 Li pz 105 1.542649 6 Li pz - 103 -1.478591 6 Li px 15 -1.417958 1 Li px - 132 -1.263195 7 Li px 76 1.118098 5 Li pz - 11 1.059156 1 Li px 13 -1.004666 1 Li pz + 73 6.049381 5 Li s 131 -6.011945 7 Li s + 15 -1.906156 1 Li px 17 1.735611 1 Li pz + 103 -1.517165 6 Li px 105 1.508832 6 Li pz + 76 1.317692 5 Li pz 132 -1.301180 7 Li px + 13 -1.040847 1 Li pz 11 0.989458 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.068886D-02 - MO Center= -2.5D+00, -2.0D+00, -2.0D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.014838D-02 + MO Center= -2.0D+00, -1.7D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.830682 1 Li s 10 2.064198 1 Li s - 102 -1.575227 6 Li s 15 1.314429 1 Li px - 17 1.214744 1 Li pz 73 -1.006857 5 Li s - 127 -0.902587 7 Li s 76 -0.861456 5 Li pz - 69 -0.828175 5 Li s 132 -0.677029 7 Li px + 14 4.790368 1 Li s 102 -3.600101 6 Li s + 17 1.803535 1 Li pz 10 1.773953 1 Li s + 15 1.573560 1 Li px 131 -1.136785 7 Li s + 98 0.889737 6 Li s 69 -0.864075 5 Li s + 132 -0.780612 7 Li px 127 -0.757379 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.548738D-02 - MO Center= -6.1D-01, -2.0D+00, -7.2D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.547259D-02 + MO Center= -7.1D-01, -1.6D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.036605 5 Li py 133 -0.978572 7 Li py - 74 -0.478830 5 Li px 134 0.466937 7 Li pz - 15 -0.403506 1 Li px 17 0.392192 1 Li pz - 103 0.344193 6 Li px 76 -0.335064 5 Li pz - 132 0.327417 7 Li px 105 -0.300933 6 Li pz + 73 2.343716 5 Li s 131 -2.217868 7 Li s + 75 1.136473 5 Li py 133 -1.112573 7 Li py + 102 -0.905517 6 Li s 17 0.849320 1 Li pz + 14 0.785688 1 Li s 15 -0.598691 1 Li px + 134 0.555067 7 Li pz 74 -0.545717 5 Li px - Vector 27 Occ=0.000000D+00 E=-5.199827D-02 - MO Center= 1.9D+00, 4.8D-01, 1.8D+00, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.451623D-02 + MO Center= 1.7D+00, 6.4D-01, 1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.416580 7 Li s 102 4.116259 6 Li s - 103 -1.891505 6 Li px 150 1.745848 8 H s - 43 -1.473826 3 H s 98 1.355112 6 Li s - 14 1.167119 1 Li s 100 -1.103110 6 Li py - 73 -1.084730 5 Li s 104 1.078518 6 Li py + 102 18.422994 6 Li s 14 -14.539516 1 Li s + 105 -3.480835 6 Li pz 103 -3.358613 6 Li px + 98 3.273211 6 Li s 10 -2.450775 1 Li s + 17 -2.443955 1 Li pz 15 -2.324534 1 Li px + 73 -2.332199 5 Li s 150 2.105586 8 H s - Vector 28 Occ=0.000000D+00 E=-5.186881D-02 - MO Center= 1.0D-01, -9.5D-01, 2.6D-01, r^2= 6.8D+01 + Vector 28 Occ=0.000000D+00 E=-5.164261D-02 + MO Center= 2.2D-01, -1.5D+00, 1.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.681882 5 Li s 131 -12.881908 7 Li s - 105 3.845853 6 Li pz 76 3.664615 5 Li pz - 132 -3.530145 7 Li px 103 -3.406167 6 Li px - 69 2.347795 5 Li s 127 -2.342038 7 Li s - 74 -1.839770 5 Li px 13 1.754284 1 Li pz + 131 -12.865814 7 Li s 73 12.188964 5 Li s + 132 -3.634592 7 Li px 103 -3.615540 6 Li px + 76 3.522709 5 Li pz 105 3.454346 6 Li pz + 127 -2.484912 7 Li s 69 2.450369 5 Li s + 11 -1.765899 1 Li px 13 1.767540 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.545690D-02 - MO Center= -1.7D+00, -1.8D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.563052D-02 + MO Center= -8.2D-03, -1.8D+00, -4.7D-04, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.311138 1 Li s 102 -36.316523 6 Li s - 15 6.455239 1 Li px 17 6.229954 1 Li pz - 103 5.715257 6 Li px 105 5.567920 6 Li pz - 73 -4.987465 5 Li s 131 -4.817319 7 Li s - 16 4.424628 1 Li py 10 2.598978 1 Li s + 14 28.986022 1 Li s 102 -23.221642 6 Li s + 98 -4.369883 6 Li s 17 4.165602 1 Li pz + 15 3.702537 1 Li px 103 3.627312 6 Li px + 105 3.509115 6 Li pz 131 -3.144738 7 Li s + 10 2.650563 1 Li s 104 2.587016 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.319043D-02 - MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.266939D-02 + MO Center= -1.5D+00, -1.7D+00, -1.4D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.654868 1 Li s 73 -11.893398 5 Li s - 131 -11.549757 7 Li s 102 -11.326235 6 Li s - 74 3.695337 5 Li px 134 3.612596 7 Li pz - 10 2.519071 1 Li s 105 1.845147 6 Li pz - 103 1.739522 6 Li px 104 1.286900 6 Li py + 14 25.697367 1 Li s 131 -13.848752 7 Li s + 73 -10.925786 5 Li s 134 3.804666 7 Li pz + 74 3.371542 5 Li px 10 1.555441 1 Li s + 98 1.457993 6 Li s 132 -1.205528 7 Li px + 102 -1.090240 6 Li s 128 -0.994374 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.039298D-02 - MO Center= 6.3D-01, -1.3D+00, 6.3D-01, r^2= 5.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.035843D-02 + MO Center= 4.3D-01, -1.1D+00, 4.8D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.200038 6 Li s 14 -19.992291 1 Li s - 98 5.801978 6 Li s 15 -4.007719 1 Li px - 103 -3.966855 6 Li px 131 -3.878339 7 Li s - 17 -3.836074 1 Li pz 105 -3.854678 6 Li pz - 73 -3.644792 5 Li s 104 -3.617194 6 Li py + 14 32.922329 1 Li s 131 -14.276274 7 Li s + 73 -11.784032 5 Li s 102 -6.968047 6 Li s + 17 5.099262 1 Li pz 15 4.063957 1 Li px + 132 -3.797548 7 Li px 76 -3.498796 5 Li pz + 10 2.790198 1 Li s 105 1.976266 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.988506D-02 - MO Center= 4.1D-01, -5.7D-01, 1.7D-01, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E=-3.578653D-02 + MO Center= -8.2D-01, -1.5D+00, -8.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.784731 1 Li s 73 -13.205954 5 Li s - 131 -13.136057 7 Li s 102 10.195741 6 Li s - 76 -3.879637 5 Li pz 132 -3.787904 7 Li px - 10 2.340753 1 Li s 15 1.437235 1 Li px - 17 1.430614 1 Li pz 134 1.285060 7 Li pz + 14 12.748724 1 Li s 102 -9.884997 6 Li s + 16 -3.488463 1 Li py 75 2.606622 5 Li py + 133 2.610644 7 Li py 17 2.333923 1 Li pz + 131 -2.102633 7 Li s 15 1.593319 1 Li px + 103 1.520538 6 Li px 105 1.483645 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.594145D-02 - MO Center= -7.5D-01, -1.8D+00, -6.5D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.494828D-02 + MO Center= -1.7D+00, -1.4D-02, -1.5D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.051860 1 Li s 73 -6.251358 5 Li s - 16 -3.485790 1 Li py 15 2.951139 1 Li px - 75 2.445435 5 Li py 133 2.376584 7 Li py - 102 -1.965533 6 Li s 76 -1.633449 5 Li pz - 12 1.071827 1 Li py 132 -1.068827 7 Li px + 102 -31.269406 6 Li s 14 29.853920 1 Li s + 15 5.435609 1 Li px 103 4.623716 6 Li px + 105 4.177195 6 Li pz 17 4.103261 1 Li pz + 98 -3.441862 6 Li s 131 2.927224 7 Li s + 16 2.626394 1 Li py 43 -2.565703 3 H s - Vector 34 Occ=0.000000D+00 E=-3.506166D-02 - MO Center= -4.4D-01, -1.6D+00, -3.9D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-3.470098D-02 + MO Center= -1.9D+00, -1.8D+00, -2.0D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.871996 7 Li s 73 70.984572 5 Li s - 17 33.403657 1 Li pz 15 -32.551460 1 Li px - 134 11.397169 7 Li pz 74 -10.941679 5 Li px - 132 -8.193292 7 Li px 76 7.976761 5 Li pz - 105 4.071725 6 Li pz 103 -3.843421 6 Li px + 73 80.142673 5 Li s 131 -78.868353 7 Li s + 17 36.183110 1 Li pz 15 -35.342015 1 Li px + 74 -12.754065 5 Li px 134 12.735298 7 Li pz + 76 9.460867 5 Li pz 132 -8.977023 7 Li px + 105 3.943851 6 Li pz 103 -3.783960 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.437440D-02 - MO Center= -3.7D-01, -1.5D+00, -2.3D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.389930D-02 + MO Center= 1.3D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.969023 7 Li s 73 37.912714 5 Li s - 17 17.373759 1 Li pz 15 -16.988508 1 Li px - 134 6.929491 7 Li pz 74 -6.560572 5 Li px - 132 -5.627653 7 Li px 76 5.445785 5 Li pz - 53 2.328866 4 H s 13 2.230440 1 Li pz + 73 2.752762 5 Li s 33 2.524078 2 H s + 53 -2.377677 4 H s 13 -1.715790 1 Li pz + 11 1.669492 1 Li px 15 -1.671486 1 Li px + 131 -1.663525 7 Li s 17 1.574186 1 Li pz + 14 -1.529030 1 Li s 103 -1.392309 6 Li px - Vector 36 Occ=0.000000D+00 E=-3.222115D-02 - MO Center= -7.5D-01, -1.7D+00, -9.6D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.149788D-02 + MO Center= -9.4D-01, -1.5D+00, -6.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.806233 1 Li s 73 -29.467962 5 Li s - 131 -28.496485 7 Li s 102 20.779740 6 Li s - 74 6.569800 5 Li px 134 6.435959 7 Li pz - 76 -6.189125 5 Li pz 132 -5.988895 7 Li px - 103 -3.326883 6 Li px 105 -3.253231 6 Li pz + 14 39.469738 1 Li s 131 -32.141483 7 Li s + 73 -26.016891 5 Li s 102 19.321048 6 Li s + 134 7.230989 7 Li pz 132 -6.214352 7 Li px + 76 -5.994995 5 Li pz 74 5.736786 5 Li px + 105 -3.427258 6 Li pz 103 -3.074362 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.969586D-02 - MO Center= -4.2D-01, -1.3D+00, -2.8D-01, r^2= 9.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.907756D-02 + MO Center= -7.9D-02, -1.3D+00, -2.8D-01, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -61.960531 7 Li s 73 59.770827 5 Li s - 15 -33.739063 1 Li px 17 33.785671 1 Li pz - 134 13.473762 7 Li pz 74 -13.128336 5 Li px - 105 -4.390991 6 Li pz 76 4.151958 5 Li pz - 132 -4.037585 7 Li px 103 3.679509 6 Li px + 73 62.382731 5 Li s 131 -59.525049 7 Li s + 17 34.595300 1 Li pz 15 -33.003639 1 Li px + 74 -13.909675 5 Li px 134 13.607186 7 Li pz + 103 4.886540 6 Li px 102 -4.173515 6 Li s + 76 4.104814 5 Li pz 132 -3.306877 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.833173D-02 - MO Center= 2.1D+00, -3.0D-01, 2.0D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.812699D-02 + MO Center= 2.0D+00, -6.9D-01, 1.9D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.771413 6 Li s 14 -16.005834 1 Li s - 98 -6.997587 6 Li s 73 -6.378463 5 Li s - 33 5.707030 2 H s 53 5.668065 4 H s - 103 -5.029329 6 Li px 105 -4.445465 6 Li pz - 17 -3.838974 1 Li pz 104 -2.769608 6 Li py + 102 -29.058980 6 Li s 14 26.778745 1 Li s + 131 9.063465 7 Li s 15 7.802469 1 Li px + 73 -7.131233 5 Li s 105 6.329742 6 Li pz + 98 5.826360 6 Li s 33 -5.471410 2 H s + 103 5.454255 6 Li px 53 -5.382311 4 H s - Vector 39 Occ=0.000000D+00 E=-2.658682D-02 - MO Center= -2.0D-01, -1.6D+00, -2.4D-01, r^2= 5.9D+01 + Vector 39 Occ=0.000000D+00 E=-2.533193D-02 + MO Center= 9.2D-02, -9.8D-01, 1.1D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.947786 1 Li s 131 -11.153335 7 Li s - 102 -10.244972 6 Li s 73 -7.716091 5 Li s - 10 -7.081962 1 Li s 17 4.247975 1 Li pz - 33 2.513608 2 H s 53 2.475450 4 H s - 134 2.486667 7 Li pz 15 2.455293 1 Li px + 14 24.314787 1 Li s 73 -12.781698 5 Li s + 131 -7.764280 7 Li s 10 -7.062937 1 Li s + 15 3.918445 1 Li px 98 3.199139 6 Li s + 102 -3.197641 6 Li s 74 2.772237 5 Li px + 76 -2.730696 5 Li pz 132 -2.402866 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.616408D-02 - MO Center= -8.7D-01, -1.5D+00, -5.9D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.583254D-02 + MO Center= -5.1D-01, -1.3D+00, -7.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.283137 7 Li s 69 7.001364 5 Li s - 13 4.786685 1 Li pz 11 -4.674114 1 Li px - 130 3.101192 7 Li pz 70 -2.962916 5 Li px - 128 -2.625426 7 Li px 72 2.597251 5 Li pz - 15 -2.549351 1 Li px 17 2.524302 1 Li pz + 69 7.077660 5 Li s 127 -6.952670 7 Li s + 11 -4.630819 1 Li px 13 4.611293 1 Li pz + 70 -3.028766 5 Li px 130 3.023071 7 Li pz + 73 -2.628848 5 Li s 72 2.567840 5 Li pz + 128 -2.482793 7 Li px 76 -1.982942 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.935840D-03 - MO Center= 1.5D-02, -8.2D-01, 7.4D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.009835D-02 + MO Center= 4.0D-01, 1.3D-01, 4.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.292421 1 Li s 131 -10.525984 7 Li s - 73 -9.798377 5 Li s 102 8.576362 6 Li s - 98 4.656470 6 Li s 10 -3.398378 1 Li s - 33 -2.553306 2 H s 53 -2.514854 4 H s - 132 -2.487125 7 Li px 76 -2.449394 5 Li pz + 102 -12.354639 6 Li s 73 11.498793 5 Li s + 131 11.139941 7 Li s 14 -10.428080 1 Li s + 98 -3.790310 6 Li s 10 3.604444 1 Li s + 76 2.649045 5 Li pz 103 2.635780 6 Li px + 132 2.635754 7 Li px 105 2.512388 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.019798D-03 - MO Center= -1.9D-02, -8.4D-01, -6.1D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.672880D-03 + MO Center= 5.8D-02, -8.4D-01, 1.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.098253 6 Li s 14 -3.375995 1 Li s - 98 1.288403 6 Li s 100 -1.072667 6 Li py - 103 -1.009255 6 Li px 73 -0.964611 5 Li s - 105 -0.955819 6 Li pz 17 -0.897565 1 Li pz - 150 -0.853942 8 H s 69 -0.812532 5 Li s + 102 9.746240 6 Li s 14 -7.474446 1 Li s + 103 -1.705564 6 Li px 105 -1.647912 6 Li pz + 15 -1.218546 1 Li px 17 -1.148359 1 Li pz + 150 -1.077695 8 H s 100 -1.013400 6 Li py + 131 -0.983658 7 Li s 96 0.866292 6 Li py - Vector 43 Occ=0.000000D+00 E= 8.928060D-03 - MO Center= -7.1D-01, -1.2D+00, -7.9D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 7.578284D-03 + MO Center= 3.0D-01, -1.4D-02, 3.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.465950 6 Li s 14 -8.735851 1 Li s - 98 -7.685978 6 Li s 53 3.075527 4 H s - 33 3.056706 2 H s 131 -2.773762 7 Li s - 103 -2.358083 6 Li px 105 -2.333771 6 Li pz - 73 -2.279873 5 Li s 72 1.710338 5 Li pz + 102 17.666398 6 Li s 14 -7.764316 1 Li s + 131 -4.352074 7 Li s 73 -4.094423 5 Li s + 98 3.857504 6 Li s 127 -3.178517 7 Li s + 69 -3.129518 5 Li s 103 -3.125995 6 Li px + 105 -2.957374 6 Li pz 99 -2.229896 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.473571D-02 - MO Center= 3.7D-02, -7.6D-01, -9.7D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.362544D-03 + MO Center= -8.0D-02, -1.0D+00, -8.5D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.012626 1 Li s 102 -23.372662 6 Li s - 73 -14.268107 5 Li s 15 10.286321 1 Li px - 105 5.438278 6 Li pz 10 -3.125693 1 Li s - 103 3.022199 6 Li px 74 2.575808 5 Li px - 16 2.555039 1 Li py 11 -2.185821 1 Li px + 102 23.062345 6 Li s 14 -10.016328 1 Li s + 98 -6.804485 6 Li s 131 -5.862147 7 Li s + 73 -4.771548 5 Li s 105 -3.892422 6 Li pz + 103 -3.767558 6 Li px 33 3.581340 2 H s + 53 3.328052 4 H s 132 -2.138239 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.499105D-02 - MO Center= -6.9D-01, -1.4D+00, -7.6D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.490370D-02 + MO Center= -6.9D-01, -1.5D+00, -7.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 21.704853 7 Li s 73 -16.780889 5 Li s - 17 -15.263616 1 Li pz 14 -14.897236 1 Li s - 15 11.245206 1 Li px 102 10.386641 6 Li s - 103 -4.926405 6 Li px 134 -4.744993 7 Li pz - 74 4.132668 5 Li px 13 2.840849 1 Li pz + 131 23.771112 7 Li s 14 -16.052099 1 Li s + 17 -15.327960 1 Li pz 73 -14.090648 5 Li s + 15 10.862147 1 Li px 102 6.399206 6 Li s + 134 -5.186533 7 Li pz 103 -4.363740 6 Li px + 74 3.971438 5 Li px 13 3.214469 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.619345D-02 - MO Center= 2.5D-01, -1.2D+00, -1.3D+00, r^2= 4.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.556333D-02 + MO Center= -1.3D-01, -1.4D+00, -2.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.538097 6 Li s 131 -6.589126 7 Li s - 73 -6.133728 5 Li s 14 3.928040 1 Li s - 98 2.447944 6 Li s 10 -2.339579 1 Li s - 132 -1.594226 7 Li px 103 -1.569573 6 Li px - 71 1.422709 5 Li py 105 -1.362213 6 Li pz + 14 33.682589 1 Li s 73 -19.731324 5 Li s + 102 -11.032787 6 Li s 15 10.142895 1 Li px + 10 -4.596861 1 Li s 105 3.863930 6 Li pz + 74 3.349072 5 Li px 98 3.108660 6 Li s + 76 -2.903111 5 Li pz 131 -2.905031 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.659771D-02 - MO Center= -6.4D-01, 4.1D-01, 7.4D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.650327D-02 + MO Center= -6.8D-01, -1.6D+00, -8.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.694215 6 Li s 131 -12.299462 7 Li s - 73 -12.177473 5 Li s 14 6.269326 1 Li s - 98 4.551581 6 Li s 10 -4.410758 1 Li s - 105 -3.277727 6 Li pz 76 -2.862705 5 Li pz - 103 -2.786163 6 Li px 99 -2.483034 6 Li px + 71 1.500786 5 Li py 129 -1.489562 7 Li py + 73 1.192100 5 Li s 67 -0.993340 5 Li py + 131 -0.993739 7 Li s 125 0.971272 7 Li py + 133 0.943032 7 Li py 75 -0.924159 5 Li py + 15 -0.544578 1 Li px 17 0.451054 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.584571D-02 - MO Center= -5.5D-01, -1.1D+00, -5.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.585756D-02 + MO Center= -3.3D-01, -4.8D-01, -3.9D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.671197 6 Li s 14 -15.466709 1 Li s - 98 -7.752396 6 Li s 73 -7.693803 5 Li s - 131 -7.214886 7 Li s 10 6.991154 1 Li s - 103 -4.267737 6 Li px 105 -4.254917 6 Li pz - 17 -3.339141 1 Li pz 15 -3.131029 1 Li px + 102 30.206908 6 Li s 14 -15.274923 1 Li s + 73 -7.712217 5 Li s 131 -7.701024 7 Li s + 98 -7.029091 6 Li s 10 6.197247 1 Li s + 103 -4.763052 6 Li px 105 -4.614204 6 Li pz + 17 -3.411887 1 Li pz 15 -3.357661 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.764337D-02 - MO Center= 3.1D-02, -1.5D+00, 3.0D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.641467D-02 + MO Center= -5.1D-02, -2.3D+00, -9.0D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.315545 6 Li s 73 -10.395153 5 Li s - 14 -4.776144 1 Li s 17 -3.644982 1 Li pz - 103 -2.912400 6 Li px 104 -1.980115 6 Li py - 105 -1.914895 6 Li pz 76 -1.834928 5 Li pz - 101 -1.666539 6 Li pz 131 -1.665511 7 Li s + 102 16.425942 6 Li s 14 -7.394186 1 Li s + 73 -4.755195 5 Li s 131 -4.414821 7 Li s + 103 -2.544908 6 Li px 98 -2.508703 6 Li s + 10 2.418147 1 Li s 105 -2.392911 6 Li pz + 17 -1.864682 1 Li pz 100 1.636125 6 Li py - Vector 50 Occ=0.000000D+00 E= 2.815096D-02 - MO Center= -6.1D-01, -1.4D+00, -4.8D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.812741D-02 + MO Center= -6.7D-01, -1.4D+00, -4.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.950402 7 Li s 73 -10.490236 5 Li s - 15 6.979102 1 Li px 17 -6.381674 1 Li pz - 102 -4.904567 6 Li s 134 -3.360103 7 Li pz - 74 3.116434 5 Li px 69 2.393451 5 Li s - 13 2.346519 1 Li pz 99 2.168556 6 Li px + 131 -14.059286 7 Li s 73 12.990270 5 Li s + 15 -7.584842 1 Li px 17 7.220472 1 Li pz + 134 3.768037 7 Li pz 74 -3.558817 5 Li px + 11 2.465905 1 Li px 13 -2.326168 1 Li pz + 127 2.320745 7 Li s 69 -2.229727 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.813377D-02 - MO Center= -6.7D-01, -1.6D+00, -5.8D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.802277D-02 + MO Center= -5.6D-01, -1.5D+00, -6.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.814592 7 Li s 73 36.464489 5 Li s - 17 15.514179 1 Li pz 15 -15.181227 1 Li px - 127 9.847597 7 Li s 69 -9.599718 5 Li s - 134 6.005757 7 Li pz 74 -5.805540 5 Li px - 13 -5.118613 1 Li pz 132 -5.089951 7 Li px + 73 37.151233 5 Li s 131 -36.787140 7 Li s + 17 15.365965 1 Li pz 15 -15.146121 1 Li px + 69 -9.661226 5 Li s 127 9.617623 7 Li s + 134 5.990401 7 Li pz 74 -5.957523 5 Li px + 76 5.015793 5 Li pz 13 -4.961615 1 Li pz - Vector 52 Occ=0.000000D+00 E= 4.296752D-02 - MO Center= -1.4D+00, -2.6D+00, -1.3D+00, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.307334D-02 + MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.381667 1 Li s 131 -16.098128 7 Li s - 73 -14.998263 5 Li s 10 -5.383677 1 Li s - 98 -3.650888 6 Li s 134 3.635732 7 Li pz - 127 3.509547 7 Li s 69 3.475603 5 Li s - 74 3.423989 5 Li px 132 -2.712122 7 Li px + 14 30.134733 1 Li s 73 -17.557165 5 Li s + 131 -17.275954 7 Li s 10 -5.756786 1 Li s + 102 4.906602 6 Li s 74 3.980130 5 Li px + 134 3.965873 7 Li pz 98 -3.782694 6 Li s + 127 3.590453 7 Li s 69 3.498409 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.448903D-02 - MO Center= -1.3D+00, -1.2D+00, -1.2D+00, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.454552D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.643499 1 Li s 131 -6.777980 7 Li s - 73 -5.772618 5 Li s 12 -2.237660 1 Li py - 16 2.176188 1 Li py 98 -2.076529 6 Li s - 10 -1.976126 1 Li s 102 1.917328 6 Li s - 134 1.770554 7 Li pz 74 1.584771 5 Li px + 14 4.465787 1 Li s 73 -3.743776 5 Li s + 131 -3.708765 7 Li s 102 2.952523 6 Li s + 12 -2.648692 1 Li py 16 2.198909 1 Li py + 8 1.439857 1 Li py 98 -1.264385 6 Li s + 10 -1.181377 1 Li s 75 -0.946428 5 Li py - Vector 54 Occ=0.000000D+00 E= 5.439006D-02 - MO Center= -3.1D-01, -1.9D+00, -1.2D-01, r^2= 2.8D+01 + Vector 54 Occ=0.000000D+00 E= 5.460401D-02 + MO Center= -3.0D-01, -1.9D+00, -2.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.422817 5 Li s 131 -17.418040 7 Li s - 33 10.039348 2 H s 17 9.099195 1 Li pz - 15 -8.959820 1 Li px 53 -8.841618 4 H s - 74 -2.728338 5 Li px 134 2.679373 7 Li pz - 127 -2.276902 7 Li s 69 1.766528 5 Li s + 73 17.001755 5 Li s 131 -16.625065 7 Li s + 33 9.954306 2 H s 53 -8.906144 4 H s + 17 8.850703 1 Li pz 15 -8.664285 1 Li px + 74 -2.720946 5 Li px 134 2.650147 7 Li pz + 127 -2.236803 7 Li s 69 1.976982 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.774148D-02 - MO Center= -2.0D-01, -1.0D+00, -4.6D-01, r^2= 1.8D+01 + Vector 55 Occ=0.000000D+00 E= 5.761234D-02 + MO Center= -2.3D-01, -1.1D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.149213 7 Li s 73 -4.427050 5 Li s - 53 4.304400 4 H s 17 -3.067768 1 Li pz - 15 3.048076 1 Li px 98 -1.329717 6 Li s - 14 -1.233852 1 Li s 13 1.131981 1 Li pz - 69 -1.099759 5 Li s 11 -1.045905 1 Li px + 73 5.780528 5 Li s 131 -5.749597 7 Li s + 17 3.266694 1 Li pz 15 -3.183245 1 Li px + 53 -2.693157 4 H s 33 2.384374 2 H s + 13 -1.201722 1 Li pz 11 1.180328 1 Li px + 74 -0.906202 5 Li px 134 0.903545 7 Li pz - Vector 56 Occ=0.000000D+00 E= 6.378556D-02 - MO Center= 3.0D-01, -7.7D-01, 6.3D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.401141D-02 + MO Center= 1.8D-01, -1.4D+00, 2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.672211 4 H s 33 9.176036 2 H s - 98 -9.060916 6 Li s 14 -7.535317 1 Li s - 10 6.819415 1 Li s 69 -5.508212 5 Li s - 73 5.488666 5 Li s 127 -4.151297 7 Li s - 131 4.036354 7 Li s 99 2.579314 6 Li px + 53 -10.041801 4 H s 33 -9.594207 2 H s + 14 9.469622 1 Li s 98 9.278294 6 Li s + 10 -6.928486 1 Li s 127 5.346021 7 Li s + 69 5.004037 5 Li s 131 -4.297287 7 Li s + 73 -3.415883 5 Li s 101 -2.632080 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.394778D-02 - MO Center= -1.8D-02, 5.3D-01, -4.7D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.411666D-02 + MO Center= -8.3D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.240468 1 Li s 73 3.738697 5 Li s - 11 3.526595 1 Li px 127 3.465084 7 Li s - 33 -2.958963 2 H s 53 -2.694930 4 H s - 150 2.347383 8 H s 43 -2.286604 3 H s - 131 -2.113060 7 Li s 69 -1.899786 5 Li s + 73 -7.569074 5 Li s 69 7.306615 5 Li s + 131 7.261799 7 Li s 127 -6.546045 7 Li s + 13 5.054558 1 Li pz 11 -4.792523 1 Li px + 15 3.120689 1 Li px 17 -3.134477 1 Li pz + 70 -2.766481 5 Li px 130 2.647851 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.476393D-02 - MO Center= -1.1D+00, -1.1D+00, -2.9D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.705317D-02 + MO Center= -7.7D-01, -1.5D+00, -8.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.255798 7 Li s 127 6.775687 7 Li s - 69 -6.043073 5 Li s 73 5.692092 5 Li s - 13 -5.230202 1 Li pz 11 3.895648 1 Li px - 17 3.006432 1 Li pz 130 -2.670897 7 Li pz - 10 -2.505940 1 Li s 15 -2.450451 1 Li px + 33 9.416725 2 H s 53 7.965162 4 H s + 102 7.939044 6 Li s 10 -5.745061 1 Li s + 73 -3.236760 5 Li s 127 -3.186181 7 Li s + 131 -2.814136 7 Li s 11 -2.755539 1 Li px + 98 -1.880008 6 Li s 13 -1.824302 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.882180D-02 - MO Center= -7.7D-02, -1.5D-01, -6.0D-02, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.187987D-02 + MO Center= 4.6D-01, 2.6D+00, 4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.952542 2 H s 102 8.987569 6 Li s - 53 8.401106 4 H s 98 -3.892770 6 Li s - 10 -3.500941 1 Li s 131 -3.505687 7 Li s - 73 -3.115521 5 Li s 69 -2.741412 5 Li s - 127 -2.184000 7 Li s 43 -1.975199 3 H s + 102 7.981086 6 Li s 14 -4.938318 1 Li s + 150 -3.393177 8 H s 43 3.110408 3 H s + 149 2.225709 8 H s 42 -2.151002 3 H s + 98 2.126611 6 Li s 33 -1.733310 2 H s + 131 -1.554408 7 Li s 73 -1.410780 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.049726D-02 - MO Center= -1.8D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.058476D-02 + MO Center= -2.4D-01, -1.5D+00, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -10.890976 4 H s 33 10.311550 2 H s - 127 -8.937517 7 Li s 69 8.819837 5 Li s - 13 4.338772 1 Li pz 11 -4.283768 1 Li px - 97 -2.382640 6 Li pz 95 2.284073 6 Li px - 130 2.129797 7 Li pz 128 -2.099880 7 Li px + 33 10.794607 2 H s 53 -10.593022 4 H s + 69 9.114074 5 Li s 127 -8.961566 7 Li s + 13 4.519543 1 Li pz 11 -4.297184 1 Li px + 95 2.361167 6 Li px 97 -2.350140 6 Li pz + 130 2.209672 7 Li pz 72 2.166744 5 Li pz - Vector 61 Occ=0.000000D+00 E= 9.925710D-02 - MO Center= -5.5D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.874261D-02 + MO Center= -7.2D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.898461 5 Li s 53 -1.880410 4 H s - 127 -1.842078 7 Li s 33 1.723481 2 H s - 13 1.063015 1 Li pz 11 -1.024208 1 Li px - 84 0.722624 5 Li dxy 145 -0.674134 7 Li dyz - 28 0.494097 1 Li dyz 72 0.490075 5 Li pz + 69 1.419474 5 Li s 33 1.404229 2 H s + 127 -1.342653 7 Li s 53 -1.324476 4 H s + 102 0.901562 6 Li s 145 -0.867433 7 Li dyz + 11 -0.835762 1 Li px 84 0.799094 5 Li dxy + 13 0.691664 1 Li pz 14 -0.694483 1 Li s - Vector 62 Occ=0.000000D+00 E= 1.008507D-01 - MO Center= 6.8D-02, -5.9D-02, 1.1D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.997744D-02 + MO Center= 2.3D-01, 4.1D-01, 7.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.393603 6 Li s 150 -2.147399 8 H s - 43 1.783871 3 H s 10 -1.619435 1 Li s - 98 1.494289 6 Li s 73 -1.250034 5 Li s - 131 -1.252282 7 Li s 149 1.254763 8 H s - 42 -1.066393 3 H s 127 0.827183 7 Li s + 102 6.486694 6 Li s 14 -5.333094 1 Li s + 150 -2.719117 8 H s 43 2.691443 3 H s + 10 -1.706451 1 Li s 149 1.465884 8 H s + 42 -1.458451 3 H s 98 1.400617 6 Li s + 103 -0.913902 6 Li px 105 -0.868871 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.250462D-01 - MO Center= -3.8D-03, -1.2D+00, -1.1D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.238781D-01 + MO Center= 1.8D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.126750 4 H s 33 5.488198 2 H s - 10 -2.490426 1 Li s 94 -2.397008 6 Li s - 102 -2.135990 6 Li s 98 -2.070372 6 Li s - 97 1.677993 6 Li pz 68 -1.597780 5 Li pz - 95 1.573648 6 Li px 124 -1.499087 7 Li px + 53 6.494512 4 H s 33 4.958669 2 H s + 10 -2.671518 1 Li s 94 -2.394258 6 Li s + 97 1.921734 6 Li pz 98 -1.787350 6 Li s + 68 -1.762763 5 Li pz 95 1.556091 6 Li px + 124 -1.408562 7 Li px 65 -1.352607 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.292861D-01 - MO Center= -4.1D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.296579D-01 + MO Center= -4.5D-01, -1.4D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.805874 2 H s 53 -6.044862 4 H s - 95 1.508471 6 Li px 13 -1.389123 1 Li pz - 97 -1.310010 6 Li pz 11 1.300403 1 Li px - 123 -1.299722 7 Li s 124 -1.277182 7 Li px - 65 1.159997 5 Li s 32 1.094919 2 H s + 33 7.587700 2 H s 53 -5.304859 4 H s + 95 1.688230 6 Li px 13 -1.515216 1 Li pz + 123 -1.469005 7 Li s 124 -1.460890 7 Li px + 32 1.208250 2 H s 97 -1.142809 6 Li pz + 11 1.074190 1 Li px 65 1.019891 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.419801D-01 - MO Center= -6.6D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.419221D-01 + MO Center= -7.0D-01, -1.5D+00, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.616309 1 Li s 33 3.078880 2 H s - 53 2.853352 4 H s 10 -2.043191 1 Li s - 102 -1.492406 6 Li s 73 -1.016342 5 Li s - 98 -0.965904 6 Li s 131 -0.902290 7 Li s - 11 -0.728801 1 Li px 13 -0.702434 1 Li pz + 53 3.264150 4 H s 14 3.075723 1 Li s + 33 2.675738 2 H s 10 -2.007059 1 Li s + 102 -1.775774 6 Li s 98 -0.942770 6 Li s + 13 -0.795747 1 Li pz 94 -0.741160 6 Li s + 11 -0.731582 1 Li px 69 -0.704314 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.528163D-01 - MO Center= -7.1D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.517145D-01 + MO Center= -5.8D-01, -1.4D+00, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.648311 6 Li s 73 -1.351007 5 Li s - 131 -1.299983 7 Li s 14 -0.869277 1 Li s - 145 -0.868015 7 Li dyz 84 -0.844766 5 Li dxy - 98 0.768836 6 Li s 33 -0.703480 2 H s - 53 -0.596598 4 H s 103 -0.571752 6 Li px + 102 2.386002 6 Li s 84 -1.093484 5 Li dxy + 145 -1.058221 7 Li dyz 73 -0.984456 5 Li s + 131 -0.984426 7 Li s 25 0.491207 1 Li dxy + 28 0.464261 1 Li dyz 33 -0.442037 2 H s + 53 -0.416646 4 H s 103 -0.410153 6 Li px - Vector 67 Occ=0.000000D+00 E= 1.770446D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.764065D-01 + MO Center= -2.7D-01, -1.4D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.298887 6 Li s 14 -1.318208 1 Li s - 87 -0.972720 5 Li dyz 142 -0.939555 7 Li dxy - 73 -0.919270 5 Li s 131 -0.913099 7 Li s - 145 0.733588 7 Li dyz 84 0.709287 5 Li dxy - 103 -0.509893 6 Li px 105 -0.503700 6 Li pz + 102 2.431132 6 Li s 87 -1.076586 5 Li dyz + 131 -0.999542 7 Li s 73 -0.988788 5 Li s + 142 -0.958095 7 Li dxy 145 0.761281 7 Li dyz + 84 0.694340 5 Li dxy 116 -0.628876 6 Li dyz + 113 -0.513771 6 Li dxy 71 -0.453376 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.870217D-01 - MO Center= 1.4D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.865204D-01 + MO Center= 1.6D-01, -1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.034283 6 Li dxy 116 -1.030548 6 Li dyz - 142 0.706756 7 Li dxy 87 -0.659903 5 Li dyz - 144 0.291569 7 Li dyy 112 -0.286798 6 Li dxx - 143 -0.284350 7 Li dxz 86 -0.278218 5 Li dyy - 84 -0.271656 5 Li dxy 85 0.271826 5 Li dxz + 113 1.122481 6 Li dxy 116 -1.068849 6 Li dyz + 142 0.922510 7 Li dxy 87 -0.772213 5 Li dyz + 84 -0.427348 5 Li dxy 145 0.338270 7 Li dyz + 25 -0.279120 1 Li dxy 28 0.237845 1 Li dyz + 129 0.180196 7 Li py 102 -0.165634 6 Li s - Vector 69 Occ=0.000000D+00 E= 1.998023D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.001045D-01 + MO Center= -2.5D-01, -1.4D+00, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.258188 5 Li s 127 2.164636 7 Li s - 33 -1.766016 2 H s 53 -1.666567 4 H s - 94 1.540256 6 Li s 14 -1.167278 1 Li s - 85 -1.110865 5 Li dxz 143 -1.036931 7 Li dxz - 10 -0.948119 1 Li s 95 -0.946960 6 Li px + 127 2.176987 7 Li s 69 2.029419 5 Li s + 14 -1.936126 1 Li s 94 1.268978 6 Li s + 98 -1.270749 6 Li s 33 -1.157314 2 H s + 143 -1.129818 7 Li dxz 85 -1.072588 5 Li dxz + 53 -0.939162 4 H s 95 -0.929306 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.141493D-01 - MO Center= -1.7D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.119052D-01 + MO Center= -8.7D-02, -1.4D+00, 9.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.624876 4 H s 33 12.438072 2 H s - 98 -10.980659 6 Li s 14 -4.703562 1 Li s - 94 -3.870151 6 Li s 6 -3.075628 1 Li s - 102 2.993214 6 Li s 65 -2.605797 5 Li s - 123 -2.575197 7 Li s 127 -2.532700 7 Li s + 33 12.984994 2 H s 53 11.614282 4 H s + 98 -11.234762 6 Li s 102 4.332968 6 Li s + 94 -4.141617 6 Li s 14 -3.207696 1 Li s + 6 -2.910019 1 Li s 123 -2.789091 7 Li s + 32 2.697697 2 H s 124 -2.567248 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.237272D-01 - MO Center= 3.5D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.223560D-01 + MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.198464 1 Li s 98 -4.688113 6 Li s - 73 -2.711996 5 Li s 131 -1.991757 7 Li s - 53 1.803091 4 H s 52 1.605398 4 H s - 33 1.520774 2 H s 127 1.452121 7 Li s - 32 1.283659 2 H s 69 1.181856 5 Li s + 14 5.593146 1 Li s 131 -2.447066 7 Li s + 69 2.074864 5 Li s 127 1.884154 7 Li s + 53 -1.701173 4 H s 73 -1.708292 5 Li s + 98 -1.661442 6 Li s 102 -1.519111 6 Li s + 33 -1.447533 2 H s 10 -1.304812 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.309438D-01 - MO Center= -7.1D-01, -1.6D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.305385D-01 + MO Center= -5.9D-01, -1.5D+00, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.453747 7 Li s 73 8.636495 5 Li s - 17 5.603005 1 Li pz 15 -5.362129 1 Li px - 134 1.821823 7 Li pz 74 -1.704539 5 Li px - 69 1.417244 5 Li s 127 -1.286900 7 Li s - 32 1.255777 2 H s 14 1.002554 1 Li s + 73 9.044776 5 Li s 131 -8.666578 7 Li s + 15 -5.361551 1 Li px 17 5.363859 1 Li pz + 74 -1.790308 5 Li px 134 1.767164 7 Li pz + 127 -1.329361 7 Li s 52 -1.198192 4 H s + 69 1.191177 5 Li s 101 0.956499 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.406606D-01 - MO Center= -5.5D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.406193D-01 + MO Center= -5.7D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.285001 4 H s 33 5.244160 2 H s - 127 -2.450736 7 Li s 69 2.434568 5 Li s - 52 -1.657591 4 H s 32 1.513238 2 H s - 95 1.200397 6 Li px 97 -1.196053 6 Li pz - 68 1.165005 5 Li pz 128 -1.144605 7 Li px + 53 5.412066 4 H s 33 -4.777240 2 H s + 69 -2.502162 5 Li s 127 2.483475 7 Li s + 52 1.570661 4 H s 32 -1.548480 2 H s + 97 1.269445 6 Li pz 68 -1.217142 5 Li pz + 128 1.216475 7 Li px 17 -1.159426 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.656229D-01 - MO Center= -1.6D-01, -1.4D+00, -1.1D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.636515D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.665616 6 Li s 14 -1.640121 1 Li s - 116 -1.175176 6 Li dyz 113 -1.121608 6 Li dxy - 28 -1.027879 1 Li dyz 33 -1.012347 2 H s - 25 -0.985013 1 Li dxy 27 -0.832471 1 Li dyy - 26 0.767713 1 Li dxz 115 -0.677711 6 Li dyy + 102 2.165330 6 Li s 25 -1.507267 1 Li dxy + 28 -1.466555 1 Li dyz 113 -1.407260 6 Li dxy + 116 -1.402065 6 Li dyz 14 -0.762475 1 Li s + 8 -0.734829 1 Li py 73 -0.720189 5 Li s + 131 -0.658417 7 Li s 32 -0.593861 2 H s - Vector 75 Occ=0.000000D+00 E= 2.731353D-01 - MO Center= -7.8D-01, -1.8D+00, -8.1D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.731684D-01 + MO Center= -8.5D-01, -1.7D+00, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.745096 2 H s 53 -4.649554 4 H s - 32 3.147491 2 H s 52 -2.869089 4 H s - 95 1.811039 6 Li px 97 -1.564437 6 Li pz - 124 -1.427528 7 Li px 7 1.370933 1 Li px - 68 1.299502 5 Li pz 9 -1.205629 1 Li pz + 33 4.726177 2 H s 53 -4.441069 4 H s + 32 3.043301 2 H s 52 -2.766940 4 H s + 97 -1.676122 6 Li pz 95 1.598501 6 Li px + 124 -1.447293 7 Li px 9 -1.352244 1 Li pz + 68 1.342156 5 Li pz 25 -1.170201 1 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.812975D-01 - MO Center= -7.8D-01, -1.5D+00, -8.0D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.801131D-01 + MO Center= -8.2D-01, -1.3D+00, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.802175 2 H s 53 -6.606781 4 H s - 32 4.282153 2 H s 52 -4.199724 4 H s - 73 2.562825 5 Li s 95 2.554262 6 Li px - 131 -2.373126 7 Li s 97 -2.214878 6 Li pz - 7 2.026656 1 Li px 124 -2.031551 7 Li px + 33 7.365463 2 H s 53 -6.543239 4 H s + 32 4.696799 2 H s 52 -3.998970 4 H s + 131 -2.554239 7 Li s 97 -2.468942 6 Li pz + 95 2.438893 6 Li px 73 2.287390 5 Li s + 124 -2.262289 7 Li px 9 -2.120890 1 Li pz - Vector 77 Occ=0.000000D+00 E= 2.886662D-01 - MO Center= -3.5D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 + Vector 77 Occ=0.000000D+00 E= 2.875564D-01 + MO Center= -3.0D-02, -1.3D+00, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.671899 2 H s 53 5.635674 4 H s - 52 4.884752 4 H s 32 4.815113 2 H s - 10 -4.638918 1 Li s 94 -4.487463 6 Li s - 65 -2.958023 5 Li s 123 -2.821763 7 Li s - 68 -2.791305 5 Li pz 124 -2.714497 7 Li px + 33 5.078975 2 H s 94 -4.999965 6 Li s + 53 4.961009 4 H s 32 4.724756 2 H s + 52 4.531132 4 H s 10 -3.726867 1 Li s + 95 3.133505 6 Li px 97 3.042713 6 Li pz + 123 -2.878649 7 Li s 124 -2.770572 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.989155D-01 - MO Center= -1.5D-01, -1.2D+00, -5.5D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.958953D-01 + MO Center= -2.0D-01, -1.3D+00, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.961254 1 Li s 102 -11.642330 6 Li s - 10 -4.983543 1 Li s 6 -4.594648 1 Li s - 94 4.408890 6 Li s 9 -4.069666 1 Li pz - 97 -3.850757 6 Li pz 7 -3.723757 1 Li px - 95 -3.722870 6 Li px 131 -3.330258 7 Li s + 14 17.505713 1 Li s 102 -11.473833 6 Li s + 10 -5.558483 1 Li s 6 -4.847389 1 Li s + 7 -4.283447 1 Li px 9 -3.978672 1 Li pz + 95 -3.501065 6 Li px 94 3.460234 6 Li s + 97 -3.366328 6 Li pz 114 3.054802 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.149984D-01 - MO Center= -4.7D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.149684D-01 + MO Center= -4.5D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.167511 2 H s 53 -10.119553 4 H s - 69 6.537227 5 Li s 127 -6.541045 7 Li s - 32 5.363170 2 H s 52 -5.230443 4 H s - 65 4.177908 5 Li s 123 -4.090454 7 Li s - 97 -3.732262 6 Li pz 68 3.708565 5 Li pz + 53 -10.388334 4 H s 33 9.894325 2 H s + 69 6.668978 5 Li s 127 -6.464498 7 Li s + 52 -5.473346 4 H s 32 5.096061 2 H s + 65 4.250721 5 Li s 123 -4.086276 7 Li s + 68 3.919378 5 Li pz 97 -3.763379 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.422487D-01 - MO Center= -3.9D-01, -2.9D-01, -2.9D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.398416D-01 + MO Center= -3.1D-01, 1.0D-01, -4.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.846850 1 Li s 131 -5.301141 7 Li s - 73 -4.972435 5 Li s 123 3.476622 7 Li s - 65 3.383724 5 Li s 53 -3.253547 4 H s - 33 -3.167245 2 H s 69 3.020569 5 Li s - 127 3.025262 7 Li s 10 -2.861602 1 Li s + 14 10.681603 1 Li s 73 -5.359888 5 Li s + 131 -5.018732 7 Li s 53 -4.144160 4 H s + 33 -3.631004 2 H s 65 3.602613 5 Li s + 123 3.323502 7 Li s 69 3.297682 5 Li s + 127 2.925178 7 Li s 10 -2.734459 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.587743D-01 - MO Center= -2.6D-01, -1.2D-01, -2.8D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.588951D-01 + MO Center= 6.4D-02, 2.4D-01, 5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.780897 6 Li s 131 -4.192016 7 Li s - 73 -3.592244 5 Li s 53 -2.781085 4 H s - 33 -2.708628 2 H s 10 -1.937575 1 Li s - 6 -1.793261 1 Li s 127 1.700416 7 Li s - 94 -1.676185 6 Li s 69 1.557564 5 Li s + 102 6.724894 6 Li s 73 -4.293916 5 Li s + 131 -3.978128 7 Li s 10 -2.299991 1 Li s + 14 2.123828 1 Li s 33 -2.003820 2 H s + 53 -1.784069 4 H s 94 -1.743499 6 Li s + 6 -1.710735 1 Li s 127 1.667174 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.656774D-01 - MO Center= -5.0D-02, 1.4D+00, 9.5D-03, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.621310D-01 + MO Center= -4.8D-01, 3.5D-02, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.213250 6 Li s 73 -5.174170 5 Li s - 131 -5.110293 7 Li s 53 3.761730 4 H s - 33 3.695923 2 H s 14 -3.373974 1 Li s - 98 -2.568904 6 Li s 103 -2.356018 6 Li px - 105 -2.286417 6 Li pz 42 1.323250 3 H s + 102 9.837586 6 Li s 33 4.163620 2 H s + 131 -4.102912 7 Li s 53 4.047557 4 H s + 73 -3.413289 5 Li s 98 -2.505167 6 Li s + 14 -1.976024 1 Li s 103 -1.723177 6 Li px + 105 -1.671458 6 Li pz 95 1.236162 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.747390D-01 - MO Center= -4.2D-01, -1.3D+00, -2.9D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.755085D-01 + MO Center= -2.8D-01, -1.2D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.353224 1 Li s 131 -3.788243 7 Li s - 73 -3.446441 5 Li s 94 -2.973852 6 Li s - 102 1.961445 6 Li s 98 -1.915687 6 Li s - 10 1.438586 1 Li s 115 1.412538 6 Li dyy - 126 -1.242477 7 Li pz 117 1.213483 6 Li dzz + 14 5.599316 1 Li s 131 -4.379274 7 Li s + 73 -3.729786 5 Li s 94 -3.116219 6 Li s + 102 2.690810 6 Li s 98 -2.222884 6 Li s + 115 1.525527 6 Li dyy 126 -1.266059 7 Li pz + 10 1.198652 1 Li s 66 -1.202934 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.819523D-01 - MO Center= -2.2D-01, -1.3D+00, -3.7D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.820844D-01 + MO Center= -1.5D-01, -1.4D+00, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.333500 5 Li s 131 -12.248430 7 Li s - 53 -5.552344 4 H s 33 5.440574 2 H s - 17 5.332758 1 Li pz 15 -5.193843 1 Li px - 65 -2.499368 5 Li s 123 2.392257 7 Li s - 52 -2.198296 4 H s 32 2.164349 2 H s + 73 12.282933 5 Li s 131 -12.109865 7 Li s + 53 -5.596097 4 H s 33 5.449347 2 H s + 15 -5.215141 1 Li px 17 5.234590 1 Li pz + 123 2.449544 7 Li s 65 -2.365007 5 Li s + 32 2.218808 2 H s 52 -2.143391 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882334D-01 - MO Center= 2.4D-01, -9.8D-01, 2.0D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.880086D-01 + MO Center= 2.0D-01, -9.5D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.455406 6 Li s 96 -1.044349 6 Li py - 92 0.919381 6 Li py 73 -0.781320 5 Li s - 100 0.671186 6 Li py 14 -0.642660 1 Li s - 67 -0.553598 5 Li py 33 -0.506137 2 H s - 63 0.492835 5 Li py 97 0.487207 6 Li pz + 96 1.059053 6 Li py 92 -0.882030 6 Li py + 14 0.857854 1 Li s 131 -0.766680 7 Li s + 33 0.692373 2 H s 100 -0.652763 6 Li py + 53 0.637577 4 H s 126 -0.566704 7 Li pz + 66 -0.539255 5 Li px 125 0.532025 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.895888D-01 - MO Center= -8.4D-02, -1.4D+00, -8.7D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.896979D-01 + MO Center= -2.5D-01, -1.1D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.907902 6 Li s 14 2.666414 1 Li s - 33 1.384219 2 H s 94 1.227220 6 Li s - 66 -1.104025 5 Li px 126 -0.963461 7 Li pz - 15 0.948271 1 Li px 53 0.844848 4 H s - 13 -0.695002 1 Li pz 10 -0.684774 1 Li s + 102 4.685474 6 Li s 14 -3.005011 1 Li s + 94 -1.429059 6 Li s 73 -1.311358 5 Li s + 17 -1.104672 1 Li pz 33 -0.969797 2 H s + 126 0.965068 7 Li pz 105 -0.958782 6 Li pz + 66 0.950112 5 Li px 103 -0.868262 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.931967D-01 - MO Center= -2.2D-01, -1.1D+00, 3.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936505D-01 + MO Center= -8.2D-02, -1.3D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.607672 4 H s 33 -2.285418 2 H s - 131 1.365504 7 Li s 73 -1.219752 5 Li s - 11 -0.964788 1 Li px 13 0.796877 1 Li pz - 141 0.763059 7 Li dxx 31 -0.740823 2 H s - 99 -0.736959 6 Li px 51 0.682404 4 H s + 33 2.893120 2 H s 53 -2.135610 4 H s + 131 -1.505184 7 Li s 73 1.170169 5 Li s + 11 0.903744 1 Li px 13 -0.883531 1 Li pz + 141 -0.860739 7 Li dxx 31 0.768784 2 H s + 99 0.759368 6 Li px 51 -0.667925 4 H s - Vector 88 Occ=0.000000D+00 E= 4.091220D-01 - MO Center= 1.0D+00, -1.2D+00, -1.5D+00, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.087860D-01 + MO Center= -3.4D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.505321 2 H s 53 1.486322 4 H s - 95 1.142177 6 Li px 97 1.098579 6 Li pz - 67 1.007344 5 Li py 63 -0.887763 5 Li py - 26 0.825833 1 Li dxz 117 -0.814680 6 Li dzz - 112 -0.803352 6 Li dxx 71 -0.780084 5 Li py + 33 1.615405 2 H s 53 1.589624 4 H s + 95 1.149585 6 Li px 26 1.126226 1 Li dxz + 97 1.113734 6 Li pz 112 -0.943306 6 Li dxx + 117 -0.941162 6 Li dzz 7 0.896788 1 Li px + 9 0.879882 1 Li pz 114 -0.877934 6 Li dxz - Vector 89 Occ=0.000000D+00 E= 4.100438D-01 - MO Center= -1.9D+00, -1.5D+00, 6.2D-01, r^2= 1.3D+01 + Vector 89 Occ=0.000000D+00 E= 4.097487D-01 + MO Center= -4.1D-01, -1.4D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.233085 7 Li py 53 1.044603 4 H s - 121 -0.999364 7 Li py 129 -0.808272 7 Li py - 67 -0.748370 5 Li py 97 0.750393 6 Li pz - 25 0.658324 1 Li dxy 33 0.524331 2 H s - 63 0.521261 5 Li py 26 0.493444 1 Li dxz + 67 1.218275 5 Li py 125 -1.088720 7 Li py + 63 -0.949568 5 Li py 121 0.835658 7 Li py + 71 -0.733128 5 Li py 129 0.633303 7 Li py + 28 0.515391 1 Li dyz 25 -0.467921 1 Li dxy + 33 0.330988 2 H s 75 0.284459 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.136938D-01 - MO Center= 7.8D-02, -1.3D+00, 1.6D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.124385D-01 + MO Center= 1.6D-01, -1.3D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.190236 4 H s 33 3.797105 2 H s - 26 3.104013 1 Li dxz 97 2.792596 6 Li pz - 95 2.617309 6 Li px 7 2.529412 1 Li px - 117 -2.416820 6 Li dzz 9 2.366446 1 Li pz - 102 -2.356052 6 Li s 112 -2.362373 6 Li dxx + 33 4.180579 2 H s 53 3.886305 4 H s + 26 3.263876 1 Li dxz 95 3.047681 6 Li px + 97 2.823947 6 Li pz 112 -2.555791 6 Li dxx + 7 2.528370 1 Li px 9 2.485872 1 Li pz + 117 -2.486711 6 Li dzz 114 -2.410923 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.317910D-01 - MO Center= -3.1D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.317079D-01 + MO Center= -2.0D-01, -1.4D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.154142 2 H s 53 -4.897213 4 H s - 95 3.250715 6 Li px 32 3.009748 2 H s - 97 -2.866542 6 Li pz 73 -2.768249 5 Li s - 52 -2.593475 4 H s 127 -2.598747 7 Li s - 131 2.605586 7 Li s 69 2.370378 5 Li s + 33 5.741568 2 H s 53 -5.490499 4 H s + 97 -3.254035 6 Li pz 95 2.962017 6 Li px + 32 2.942120 2 H s 52 -2.792712 4 H s + 73 -2.663393 5 Li s 69 2.604107 5 Li s + 127 -2.539159 7 Li s 131 2.543872 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.484828D-01 - MO Center= -5.8D-01, -7.9D-01, -5.2D-01, r^2= 1.8D+01 + Vector 92 Occ=0.000000D+00 E= 4.480529D-01 + MO Center= -6.0D-01, -8.7D-01, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.202326 4 H s 33 6.193304 2 H s - 98 -4.235237 6 Li s 26 -3.947193 1 Li dxz - 68 -3.269684 5 Li pz 124 -3.116895 7 Li px - 88 -2.958405 5 Li dzz 141 -2.888254 7 Li dxx - 52 2.732144 4 H s 146 -2.593793 7 Li dzz + 53 6.343409 4 H s 33 6.108580 2 H s + 98 -4.073908 6 Li s 26 -3.987114 1 Li dxz + 68 -3.102515 5 Li pz 124 -2.923409 7 Li px + 88 -2.846254 5 Li dzz 141 -2.685068 7 Li dxx + 83 -2.551353 5 Li dxx 102 2.483896 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.535013D-01 - MO Center= -1.1D+00, -1.9D+00, -1.0D+00, r^2= 6.3D+00 + Vector 93 Occ=0.000000D+00 E= 4.530886D-01 + MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.182822 4 H s 33 1.793566 2 H s - 8 -1.728841 1 Li py 98 -1.331627 6 Li s - 4 1.200934 1 Li py 12 1.142865 1 Li py - 68 -1.049688 5 Li pz 124 -0.988735 7 Li px - 26 -0.971718 1 Li dxz 88 -0.906843 5 Li dzz + 53 3.468412 4 H s 33 3.366737 2 H s + 98 -2.561037 6 Li s 26 -1.784160 1 Li dxz + 8 -1.616709 1 Li py 68 -1.613159 5 Li pz + 124 -1.530212 7 Li px 88 -1.454593 5 Li dzz + 141 -1.381525 7 Li dxx 83 -1.250281 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.593341D-01 - MO Center= 8.2D-01, 4.0D+00, 8.3D-01, r^2= 4.6D+00 + Vector 94 Occ=0.000000D+00 E= 4.628764D-01 + MO Center= 5.8D-01, 3.7D+00, 6.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.421292 7 Li s 73 1.307291 5 Li s - 9 -0.915735 1 Li pz 7 0.826886 1 Li px - 32 0.823062 2 H s 52 -0.563873 4 H s - 66 0.453848 5 Li px 11 -0.443227 1 Li px - 33 0.444770 2 H s 13 0.435787 1 Li pz + 9 -1.488758 1 Li pz 52 -1.487517 4 H s + 32 1.437798 2 H s 7 1.386942 1 Li px + 13 1.033186 1 Li pz 11 -1.005132 1 Li px + 69 0.831986 5 Li s 127 -0.834191 7 Li s + 33 0.535603 2 H s 131 -0.536697 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.726505D-01 - MO Center= -8.3D-01, -1.5D+00, -9.2D-01, r^2= 9.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.737949D-01 + MO Center= -7.9D-01, -8.2D-01, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.081570 7 Li s 73 6.883112 5 Li s - 32 -5.336059 2 H s 33 -5.094124 2 H s - 52 5.056157 4 H s 127 5.002613 7 Li s - 69 -4.675293 5 Li s 53 4.332606 4 H s - 7 -4.198517 1 Li px 9 3.933597 1 Li pz + 73 7.152509 5 Li s 131 -7.059244 7 Li s + 32 -5.082758 2 H s 52 5.065740 4 H s + 33 -5.005348 2 H s 69 -4.782427 5 Li s + 53 4.750671 4 H s 127 4.754111 7 Li s + 9 4.123525 1 Li pz 7 -3.681922 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.921307D-01 - MO Center= -3.4D-01, -2.2D-01, -2.6D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.957463D-01 + MO Center= -5.5D-01, -1.3D+00, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.452676 1 Li dzz 24 3.273698 1 Li dxx - 9 2.865411 1 Li pz 97 2.728621 6 Li pz - 102 2.410780 6 Li s 95 2.241788 6 Li px - 7 2.171139 1 Li px 117 -1.937870 6 Li dzz - 6 -1.919650 1 Li s 32 -1.818821 2 H s + 24 3.780527 1 Li dxx 29 3.725435 1 Li dzz + 7 3.417587 1 Li px 9 3.102477 1 Li pz + 95 2.999632 6 Li px 102 2.787871 6 Li s + 97 2.626192 6 Li pz 52 -2.377840 4 H s + 112 -2.347354 6 Li dxx 114 -2.266459 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.082323D-01 - MO Center= 4.9D-01, 2.2D+00, 5.0D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.976039D-01 + MO Center= 6.8D-01, 3.4D+00, 7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.841391 6 Li s 33 -5.436454 2 H s - 53 -5.456312 4 H s 94 2.398311 6 Li s - 99 -1.857418 6 Li px 101 -1.823054 6 Li pz - 68 1.750679 5 Li pz 124 1.751454 7 Li px - 88 1.646246 5 Li dzz 141 1.643829 7 Li dxx + 98 4.868550 6 Li s 33 -4.113493 2 H s + 53 -4.118679 4 H s 94 1.853014 6 Li s + 102 -1.434748 6 Li s 99 -1.271173 6 Li px + 101 -1.259992 6 Li pz 68 1.246378 5 Li pz + 124 1.235984 7 Li px 14 1.201269 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.325167D-01 + MO Center= 6.4D-01, 3.1D+00, 6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.145181 2 H s 53 4.047053 4 H s + 98 -3.576951 6 Li s 42 3.249388 3 H s + 149 -3.197676 8 H s 102 -2.993970 6 Li s + 14 2.836803 1 Li s 32 2.685516 2 H s + 150 2.615782 8 H s 43 -2.552007 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.351956D-01 + MO Center= -3.2D-01, -1.3D+00, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.233625 5 Li s 131 -3.037334 7 Li s + 124 2.519848 7 Li px 141 2.397360 7 Li dxx + 65 2.382381 5 Li s 68 -2.342100 5 Li pz + 88 -2.322928 5 Li dzz 7 2.212938 1 Li px + 9 -2.206599 1 Li pz 123 -2.184446 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.392086D-01 + MO Center= 1.7D-01, 4.4D-02, 1.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.544958 4 H s 33 7.215848 2 H s + 102 5.361444 6 Li s 52 5.237793 4 H s + 32 4.853968 2 H s 98 -4.757588 6 Li s + 14 -3.313187 1 Li s 112 -2.908488 6 Li dxx + 117 -2.832958 6 Li dzz 95 2.668382 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.195652D-01 + MO Center= 1.8D-01, -1.5D+00, -3.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.305363 4 H s 32 8.818715 2 H s + 97 -3.753501 6 Li pz 95 3.462076 6 Li px + 33 3.197247 2 H s 68 3.094408 5 Li pz + 53 -3.039977 4 H s 65 3.033385 5 Li s + 123 -2.991683 7 Li s 124 -2.758868 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.359764D-01 + MO Center= -8.2D-02, -1.5D+00, 1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.524497 2 H s 52 7.619108 4 H s + 94 -5.942678 6 Li s 124 -3.556207 7 Li px + 6 -3.395269 1 Li s 68 -3.384148 5 Li pz + 33 3.182143 2 H s 95 3.043570 6 Li px + 97 2.785176 6 Li pz 53 2.771123 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.653162D-01 + MO Center= -3.7D-02, -1.3D+00, -3.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.232402 2 H s 52 -0.966990 4 H s + 38 0.831056 2 H py 58 -0.813316 4 H py + 73 0.488795 5 Li s 95 0.467150 6 Li px + 123 -0.458158 7 Li s 131 -0.451853 7 Li s + 113 0.394525 6 Li dxy 116 -0.392170 6 Li dyz + + Vector 104 Occ=0.000000D+00 E= 7.003336D-01 + MO Center= 4.0D-03, -1.3D+00, -6.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848805 4 H py 38 0.830356 2 H py + 32 0.653355 2 H s 14 -0.594332 1 Li s + 52 0.564807 4 H s 94 -0.550094 6 Li s + 102 0.531010 6 Li s 87 -0.469671 5 Li dyz + 142 -0.453742 7 Li dxy 116 0.355554 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.590717D-01 + MO Center= -4.0D-01, -1.5D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.052445 2 H s 52 -2.702461 4 H s + 9 -1.733407 1 Li pz 7 1.720727 1 Li px + 24 1.417558 1 Li dxx 29 -1.312393 1 Li dzz + 95 0.972461 6 Li px 57 0.876240 4 H px + 39 -0.861852 2 H pz 33 0.834374 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.100844D-01 + MO Center= 2.0D-01, -1.4D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.308145 2 H s 53 -1.087880 4 H s + 95 1.067284 6 Li px 117 1.033866 6 Li dzz + 112 -1.028575 6 Li dxx 32 1.018246 2 H s + 97 -1.005178 6 Li pz 52 -0.975330 4 H s + 59 -0.811783 4 H pz 37 0.799031 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.217272D-01 + MO Center= -1.3D-01, -9.1D-01, -1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.560832 1 Li s 52 -2.408002 4 H s + 32 -2.369202 2 H s 33 1.628972 2 H s + 53 1.586811 4 H s 102 1.472168 6 Li s + 98 -1.459967 6 Li s 14 -1.315859 1 Li s + 7 1.150729 1 Li px 9 1.122716 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.313029D-01 + MO Center= 7.2D-01, 4.1D+00, 7.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.498873 6 Li s 98 -1.543136 6 Li s + 33 1.275917 2 H s 53 1.278541 4 H s + 131 -0.982476 7 Li s 73 -0.892808 5 Li s + 6 0.775592 1 Li s 148 -0.729298 8 H s + 41 -0.714048 3 H s 32 -0.686302 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.528110D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845468 3 H px 49 -0.849359 3 H pz + 154 -0.845700 8 H px 156 0.849238 8 H pz + 33 0.276181 2 H s 53 -0.253798 4 H s + 32 0.243912 2 H s 52 -0.228821 4 H s + 73 -0.183732 5 Li s 131 0.177904 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.536652D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.186822 3 H py 155 -1.187967 8 H py + 102 -0.455742 6 Li s 94 -0.370436 6 Li s + 131 0.370110 7 Li s 73 0.364865 5 Li s + 32 0.303368 2 H s 52 0.292123 4 H s + 14 -0.281776 1 Li s 10 0.218058 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.914880D-01 + MO Center= -1.7D-01, -1.4D+00, -8.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.636542 7 Li s 65 1.538403 5 Li s + 94 -1.114151 6 Li s 127 1.039573 7 Li s + 33 -0.995532 2 H s 115 0.985888 6 Li dyy + 53 -0.971993 4 H s 98 -0.967634 6 Li s + 69 0.939445 5 Li s 37 0.704693 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115319D+00 + MO Center= -8.2D-02, -1.4D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.976291 5 Li dxy 139 -0.806048 7 Li dyz + 81 0.792015 5 Li dyz 110 -0.684202 6 Li dyz + 136 -0.681507 7 Li dxy 107 0.502088 6 Li dxy + 84 -0.436962 5 Li dxy 145 0.362672 7 Li dyz + 87 -0.247938 5 Li dyz 116 0.224814 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119569D+00 + MO Center= -4.3D-01, -1.4D+00, 2.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.903140 7 Li dyz 107 0.861790 6 Li dxy + 110 0.767659 6 Li dyz 78 -0.730341 5 Li dxy + 136 -0.697964 7 Li dxy 81 -0.559054 5 Li dyz + 14 0.461319 1 Li s 113 -0.414308 6 Li dxy + 145 0.413598 7 Li dyz 116 -0.392227 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.126895D+00 + MO Center= -1.4D+00, -1.4D+00, 3.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.876725 6 Li s 98 1.491077 6 Li s + 33 -1.466849 2 H s 102 -1.451776 6 Li s + 137 0.902190 7 Li dxz 32 -0.873733 2 H s + 95 -0.846536 6 Li px 73 0.761641 5 Li s + 140 0.682859 7 Li dzz 115 -0.633676 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130483D+00 + MO Center= 2.3D-01, -1.4D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.312028 4 H s 33 -2.075711 2 H s + 131 -1.692834 7 Li s 73 1.504889 5 Li s + 52 1.096617 4 H s 79 -1.011604 5 Li dxz + 32 -0.915465 2 H s 97 0.894452 6 Li pz + 68 -0.748561 5 Li pz 137 0.742334 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134479D+00 + MO Center= 3.3D-01, -1.3D+00, -4.9D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.062866 6 Li dyz 78 1.016727 5 Li dxy + 107 0.933280 6 Li dxy 102 0.870210 6 Li s + 139 0.872039 7 Li dyz 116 -0.638679 6 Li dyz + 113 -0.585707 6 Li dxy 84 -0.508965 5 Li dxy + 145 -0.431728 7 Li dyz 94 -0.384266 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.141363D+00 + MO Center= -8.6D-02, -1.4D+00, 1.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.997338 6 Li dxy 139 0.951405 7 Li dyz + 33 0.843780 2 H s 78 -0.822245 5 Li dxy + 110 -0.800248 6 Li dyz 53 -0.534341 4 H s + 145 -0.492166 7 Li dyz 81 0.449883 5 Li dyz + 84 0.436599 5 Li dxy 32 0.423798 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.144493D+00 + MO Center= -4.2D-01, -1.4D+00, -5.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.514946 1 Li s 14 -3.576057 1 Li s + 10 1.863459 1 Li s 73 1.553967 5 Li s + 131 1.508458 7 Li s 27 -1.456193 1 Li dyy + 94 1.148064 6 Li s 53 -0.951822 4 H s + 79 -0.858378 5 Li dxz 26 -0.793789 1 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.146308D+00 + MO Center= 3.1D-01, -1.3D+00, 2.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.344734 6 Li s 6 -3.554868 1 Li s + 65 2.463729 5 Li s 123 2.349760 7 Li s + 14 2.315809 1 Li s 98 2.002703 6 Li s + 53 -1.935932 4 H s 102 -1.905010 6 Li s + 115 -1.624263 6 Li dyy 33 -1.601912 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.160883D+00 + MO Center= -3.0D-01, -1.4D+00, -5.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.852914 4 H s 33 2.785905 2 H s + 65 2.786855 5 Li s 123 -2.735278 7 Li s + 32 1.777036 2 H s 52 -1.744581 4 H s + 69 1.447739 5 Li s 127 -1.336488 7 Li s + 135 0.993881 7 Li dxx 97 -0.948722 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.167377D+00 + MO Center= -6.3D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.234166 7 Li dxy 81 1.182598 5 Li dyz + 102 0.663107 6 Li s 142 -0.626121 7 Li dxy + 87 -0.597197 5 Li dyz 139 -0.547162 7 Li dyz + 78 -0.484653 5 Li dxy 107 0.466811 6 Li dxy + 110 0.448512 6 Li dyz 98 0.430929 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175074D+00 + MO Center= 5.2D-01, -1.3D+00, 6.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.885239 1 Li s 94 -1.781154 6 Li s + 108 1.776246 6 Li dxz 123 1.605348 7 Li s + 114 -1.506412 6 Li dxz 14 -1.320969 1 Li s + 65 1.213269 5 Li s 102 0.949414 6 Li s + 97 0.752213 6 Li pz 95 0.707665 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179422D+00 + MO Center= -2.7D-02, -1.4D+00, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.101970 5 Li dyz 136 -1.039076 7 Li dxy + 110 0.858061 6 Li dyz 107 -0.823212 6 Li dxy + 87 -0.613868 5 Li dyz 142 0.587658 7 Li dxy + 116 -0.535403 6 Li dyz 113 0.514017 6 Li dxy + 78 -0.318670 5 Li dxy 139 0.316053 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.190936D+00 + MO Center= -7.2D-01, -1.5D+00, -8.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.677785 5 Li s 123 -2.499367 7 Li s + 69 1.897170 5 Li s 127 -1.831631 7 Li s + 73 -1.788071 5 Li s 131 1.702891 7 Li s + 13 1.198770 1 Li pz 11 -1.180100 1 Li px + 86 -1.029350 5 Li dyy 85 -1.002826 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196697D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.326537 1 Li dyz 19 1.299400 1 Li dxy + 6 0.794842 1 Li s 28 -0.762262 1 Li dyz + 25 -0.748096 1 Li dxy 94 -0.586861 6 Li s + 27 -0.440378 1 Li dyy 20 -0.419039 1 Li dxz + 14 -0.415396 1 Li s 26 0.385308 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205301D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.269118 6 Li s 6 -3.750103 1 Li s + 10 -1.807174 1 Li s 112 -1.763471 6 Li dxx + 117 -1.767847 6 Li dzz 115 -1.694676 6 Li dyy + 27 1.648004 1 Li dyy 65 -1.619774 5 Li s + 26 -1.562850 1 Li dxz 123 -1.511466 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244501D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.415475 1 Li dxy 22 -1.391776 1 Li dyz + 25 -0.963835 1 Li dxy 28 0.951388 1 Li dyz + 145 0.377499 7 Li dyz 84 -0.370995 5 Li dxy + 123 -0.258118 7 Li s 87 0.221935 5 Li dyz + 65 0.220035 5 Li s 142 -0.213497 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.276270D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.954734 5 Li s 131 -1.760509 7 Li s + 15 -1.141991 1 Li px 17 1.144886 1 Li pz + 33 1.068277 2 H s 52 0.976009 4 H s + 123 -0.900344 7 Li s 23 0.886406 1 Li dzz + 18 -0.861463 1 Li dxx 53 -0.792160 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330426D+00 + MO Center= -7.9D-01, -1.3D+00, -7.8D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.962337 5 Li s 123 4.935308 7 Li s + 14 4.112717 1 Li s 6 -3.589855 1 Li s + 94 -2.045448 6 Li s 131 -1.859430 7 Li s + 73 -1.762398 5 Li s 27 1.720254 1 Li dyy + 26 1.505245 1 Li dxz 33 -1.478774 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344151D+00 + MO Center= 7.6D-01, 4.4D+00, 7.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.447999 3 H s 148 -6.446953 8 H s + 47 2.803697 3 H px 49 2.796316 3 H pz + 154 2.804029 8 H px 156 2.796662 8 H pz + 14 1.665339 1 Li s 123 1.292130 7 Li s + 65 1.282616 5 Li s 102 -1.107616 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.410192D+00 + MO Center= -2.6D-01, -1.4D+00, -6.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.829114 5 Li s 123 5.060609 7 Li s + 94 -3.278577 6 Li s 83 -2.319666 5 Li dxx + 86 -2.157955 5 Li dyy 88 -2.078199 5 Li dzz + 146 -2.027071 7 Li dzz 98 -1.921967 6 Li s + 144 -1.885738 7 Li dyy 141 -1.810232 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.451022D+00 + MO Center= -3.5D-01, -1.4D+00, 5.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.490865 7 Li s 65 -9.089311 5 Li s + 146 -3.827933 7 Li dzz 141 -3.805686 7 Li dxx + 144 -3.589427 7 Li dyy 83 3.312017 5 Li dxx + 88 3.319771 5 Li dzz 86 3.096759 5 Li dyy + 135 -2.210956 7 Li dxx 33 1.991127 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.508069D+00 + MO Center= -4.0D-01, -1.4D+00, -6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.372791 5 Li s 123 11.508870 7 Li s + 6 7.497292 1 Li s 94 6.629258 6 Li s + 88 -5.030520 5 Li dzz 33 4.711009 2 H s + 53 4.719853 4 H s 141 -4.687683 7 Li dxx + 83 -4.267310 5 Li dxx 86 -4.238096 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.534803D+00 + MO Center= 5.2D-01, -1.3D+00, 4.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.161094 6 Li s 112 -6.924393 6 Li dxx + 117 -6.908446 6 Li dzz 65 -6.246283 5 Li s + 115 -6.223621 6 Li dyy 6 6.159360 1 Li s + 123 -5.760834 7 Li s 109 -3.641087 6 Li dyy + 90 -3.388736 6 Li s 106 -3.006170 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.541723D+00 + MO Center= -5.3D-01, -1.4D+00, -3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.640746 7 Li s 65 12.310244 5 Li s + 141 4.622021 7 Li dxx 88 -4.507463 5 Li dzz + 146 4.278344 7 Li dzz 83 -4.155520 5 Li dxx + 144 4.026622 7 Li dyy 86 -3.926151 5 Li dyy + 138 2.407130 7 Li dyy 80 -2.333301 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.630850D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.357801 1 Li s 24 -7.748980 1 Li dxx + 29 -7.771871 1 Li dzz 94 -7.748609 6 Li s + 27 -6.477050 1 Li dyy 21 -3.979244 1 Li dyy + 2 -3.661550 1 Li s 117 3.541244 6 Li dzz + 112 3.522263 6 Li dxx 18 -3.259690 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.248090D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.841369 6 Li s 41 -1.434744 3 H s + 148 -1.420681 8 H s 131 -1.377245 7 Li s + 73 -1.293156 5 Li s 33 1.143122 2 H s + 40 1.123464 3 H s 53 1.117351 4 H s + 147 1.121617 8 H s 42 1.040320 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368319D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707663 3 H s 148 -3.709079 8 H s + 102 2.271471 6 Li s 42 -1.971874 3 H s + 149 1.980591 8 H s 14 -1.722008 1 Li s + 150 -1.380448 8 H s 43 1.340527 3 H s + 40 -1.096869 3 H s 147 1.098810 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.429987D+00 + MO Center= 2.5D-01, -1.4D+00, -2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.410597 4 H s 32 4.400490 2 H s + 51 -2.438432 4 H s 31 -1.969255 2 H s + 68 -1.787231 5 Li pz 97 1.463862 6 Li pz + 124 -1.451991 7 Li px 53 1.408570 4 H s + 117 -1.344912 6 Li dzz 50 1.310192 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.446459D+00 + MO Center= -2.4D-01, -1.4D+00, 2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.463092 2 H s 52 -4.282949 4 H s + 31 -2.402783 2 H s 51 1.900891 4 H s + 95 1.767291 6 Li px 33 1.602192 2 H s + 124 -1.607278 7 Li px 97 -1.472556 6 Li pz + 30 1.305206 2 H s 68 1.239509 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237907D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.934390 6 Li s 41 -0.560468 3 H s + 148 -0.549032 8 H s 44 -0.517823 3 H px + 151 0.519493 8 H px 46 -0.516461 3 H pz + 153 0.518134 8 H pz 98 -0.432461 6 Li s + 131 -0.429129 7 Li s 73 -0.409105 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543327D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.820933 7 Li s 73 0.808882 5 Li s + 44 0.590912 3 H px 46 -0.592990 3 H pz + 151 0.587150 8 H px 153 -0.589150 8 H pz + 17 0.296018 1 Li pz 15 -0.290308 1 Li px + 47 -0.284188 3 H px 49 0.285223 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563314D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.362640 6 Li s 33 -1.116618 2 H s + 53 -1.092386 4 H s 45 -0.829021 3 H py + 152 -0.831534 8 H py 48 0.408182 3 H py + 155 0.407398 8 H py 99 -0.334729 6 Li px + 101 -0.333668 6 Li pz 14 0.307600 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698271D+00 + MO Center= -4.3D-03, -1.4D+00, -7.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881893 2 H py 55 -0.875192 4 H py + 38 -0.556021 2 H py 58 0.549725 4 H py + 113 -0.127154 6 Li dxy 116 0.127672 6 Li dyz + 32 -0.126012 2 H s 33 -0.111941 2 H s + 52 0.110326 4 H s 87 -0.104493 5 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.722668D+00 + MO Center= 1.1D-02, -1.4D+00, -2.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.885219 4 H py 35 0.879670 2 H py + 38 -0.570480 2 H py 58 -0.571974 4 H py + 87 0.138489 5 Li dyz 96 0.138807 6 Li py + 142 0.135267 7 Li dxy 102 -0.116287 6 Li s + 32 -0.113975 2 H s 14 0.102721 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.825566D+00 + MO Center= 2.2D-01, -1.4D+00, -3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.488704 1 Li s 54 -0.937992 4 H px + 36 -0.711246 2 H pz 57 0.704278 4 H px + 7 0.659356 1 Li px 10 -0.606854 1 Li s + 52 -0.605831 4 H s 39 0.534911 2 H pz + 9 0.485098 1 Li pz 102 0.480416 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.838132D+00 + MO Center= -2.6D-01, -1.4D+00, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.993243 2 H pz 131 0.923524 7 Li s + 73 -0.898473 5 Li s 54 -0.791879 4 H px + 39 -0.756417 2 H pz 32 0.741730 2 H s + 9 -0.695581 1 Li pz 52 -0.657257 4 H s + 57 0.600709 4 H px 17 -0.548172 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.849155D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642664 8 H px 153 0.645323 8 H pz + 44 0.639329 3 H px 46 -0.641917 3 H pz + 156 -0.468167 8 H pz 47 -0.464808 3 H px + 49 0.466681 3 H pz 154 0.466227 8 H px + 73 0.087147 5 Li s 131 -0.084805 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849898D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902896 3 H py 152 -0.899247 8 H py + 48 -0.656953 3 H py 155 0.653521 8 H py + 102 0.202021 6 Li s 131 -0.151249 7 Li s + 73 -0.138962 5 Li s 10 -0.099419 1 Li s + 14 0.091885 1 Li s 32 -0.086307 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.993693D+00 + MO Center= 5.4D-01, -1.4D+00, -5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.495072 5 Li s 56 -1.106457 4 H pz + 59 1.002773 4 H pz 123 -0.791178 7 Li s + 94 -0.776789 6 Li s 34 0.663593 2 H px + 37 -0.606193 2 H px 86 -0.451257 5 Li dyy + 131 0.434463 7 Li s 73 -0.405792 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.004209D+00 + MO Center= -5.0D-01, -1.4D+00, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.754501 6 Li s 123 -1.558934 7 Li s + 34 1.031806 2 H px 37 -0.948022 2 H px + 65 -0.914751 5 Li s 115 -0.758932 6 Li dyy + 117 -0.619366 6 Li dzz 6 0.580039 1 Li s + 56 0.538588 4 H pz 112 -0.526940 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316804D+00 + MO Center= -2.7D-01, -1.4D+00, -1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.135927 6 Li s 123 2.996496 7 Li s + 65 2.881957 5 Li s 6 -1.540884 1 Li s + 33 -0.972401 2 H s 53 -0.938934 4 H s + 89 -0.935074 6 Li s 118 -0.870766 7 Li s + 60 -0.831625 5 Li s 90 0.745767 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.337836D+00 + MO Center= -6.7D-01, -1.4D+00, -7.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.356476 5 Li s 123 -3.305483 7 Li s + 60 -1.145412 5 Li s 118 1.132383 7 Li s + 61 0.911475 5 Li s 119 -0.903012 7 Li s + 73 0.864985 5 Li s 131 -0.858635 7 Li s + 83 -0.842933 5 Li dxx 86 -0.842498 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.370752D+00 + MO Center= -7.7D-01, -1.5D+00, -8.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.294220 1 Li s 65 1.663087 5 Li s + 123 1.576746 7 Li s 1 -1.235090 1 Li s + 102 -1.040777 6 Li s 2 1.020695 1 Li s + 98 0.854075 6 Li s 27 -0.822494 1 Li dyy + 24 -0.772493 1 Li dxx 29 -0.769815 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.428204D+00 + MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.663378 1 Li s 94 2.633876 6 Li s + 89 -1.190760 6 Li s 90 1.068262 6 Li s + 1 -0.863799 1 Li s 106 -0.711543 6 Li dxx + 111 -0.705308 6 Li dzz 27 -0.696025 1 Li dyy + 24 -0.677824 1 Li dxx 29 -0.673424 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.040531D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.646935 3 H s 148 -1.647960 8 H s + 47 0.935648 3 H px 49 0.933190 3 H pz + 154 0.935018 8 H px 156 0.932544 8 H pz + 44 -0.821947 3 H px 46 -0.819790 3 H pz + 151 -0.821182 8 H px 153 -0.819007 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782079D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781765D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586973 5 Li s 61 0.436847 5 Li s + 118 0.586958 7 Li s 119 0.436912 7 Li s + 123 0.069190 7 Li s 33 0.055015 2 H s + 131 -0.052049 7 Li s 141 -0.039448 7 Li dxx + 146 -0.034288 7 Li dzz 144 -0.032049 7 Li dyy + 98 -0.029354 6 Li s 32 0.027707 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780633D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.780962D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586966 7 Li s 119 0.436813 7 Li s + 60 0.586963 5 Li s 61 0.436871 5 Li s + 65 0.069869 5 Li s 53 0.052937 4 H s + 73 -0.050457 5 Li s 88 -0.039882 5 Li dzz + 83 -0.034326 5 Li dxx 86 -0.032099 5 Li dyy + 98 -0.029144 6 Li s 52 0.027779 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772100D+00 - MO Center= 8.9D-01, -7.6D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772129D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587381 6 Li s 90 0.434310 6 Li s + 89 0.587380 6 Li s 90 0.434292 6 Li s + 94 0.075294 6 Li s 33 0.048695 2 H s + 53 0.047261 4 H s 112 -0.045553 6 Li dxx + 117 -0.045583 6 Li dzz 115 -0.037610 6 Li dyy + 102 -0.030207 6 Li s 32 0.025494 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751340D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751796D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587415 1 Li s 2 0.432866 1 Li s + 1 0.587408 1 Li s 2 0.432888 1 Li s + 6 0.100065 1 Li s 29 -0.049496 1 Li dzz + 24 -0.049092 1 Li dxx 27 -0.041000 1 Li dyy + 14 -0.039302 1 Li s 98 -0.027075 6 Li s + 10 0.025316 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.419560D-01 - MO Center= 9.1D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.368898D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246454 3 H s 148 0.247139 8 H s - 102 0.210996 6 Li s 42 0.199936 3 H s - 40 0.182341 3 H s 147 0.181684 8 H s - 149 0.178292 8 H s + 41 0.247229 3 H s 148 0.247515 8 H s + 42 0.191404 3 H s 40 0.182220 3 H s + 149 0.182964 8 H s 147 0.181911 8 H s + 102 0.143575 6 Li s 73 -0.063801 5 Li s + 131 -0.062124 7 Li s 98 0.056176 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899748D-01 - MO Center= -7.0D-02, -1.3D+00, -9.6D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.901167D-01 + MO Center= -1.2D-01, -1.4D+00, 4.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.349165 4 H s 32 0.346060 2 H s - 51 0.166071 4 H s 31 0.165090 2 H s - 6 0.161710 1 Li s 94 0.150357 6 Li s + 32 0.366136 2 H s 52 0.330338 4 H s + 31 0.173226 2 H s 6 0.162634 1 Li s + 51 0.157702 4 H s 94 0.145480 6 Li s + 30 0.120782 2 H s 50 0.110292 4 H s + 90 -0.084274 6 Li s 123 0.083223 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.628017D-01 - MO Center= -8.2D-02, -1.3D+00, -8.2D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630451D-01 + MO Center= 6.3D-02, -1.4D+00, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372365 2 H s 52 -0.368654 4 H s - 31 0.186377 2 H s 51 -0.185181 4 H s + 52 -0.382005 4 H s 32 0.357018 2 H s + 51 -0.192314 4 H s 31 0.179135 2 H s + 65 -0.132488 5 Li s 50 -0.129015 4 H s + 123 0.121884 7 Li s 30 0.119794 2 H s + 61 0.059775 5 Li s 119 -0.056020 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580197D-01 - MO Center= 4.5D-02, -1.7D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.580535D-01 + MO Center= -1.7D+00, -1.5D+00, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.527371 5 Li s 65 0.485120 5 Li s - 127 0.381313 7 Li s 123 0.336818 7 Li s - 102 -0.313962 6 Li s 73 0.289357 5 Li s - 53 -0.248561 4 H s 68 -0.215223 5 Li pz - 33 -0.164624 2 H s + 127 0.518680 7 Li s 123 0.471714 7 Li s + 69 0.400892 5 Li s 65 0.357498 5 Li s + 102 -0.302563 6 Li s 131 0.260457 7 Li s + 33 -0.252840 2 H s 124 -0.206279 7 Li px + 53 -0.180313 4 H s 68 -0.153570 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.548264D-01 - MO Center= -1.9D+00, -1.6D+00, 1.1D-01, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.549756D-01 + MO Center= -1.3D-01, -1.4D+00, -1.7D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.578358 7 Li s 73 -0.490070 5 Li s - 123 0.480531 7 Li s 127 0.477351 7 Li s - 65 -0.337971 5 Li s 69 -0.317789 5 Li s - 33 -0.266188 2 H s 15 0.241427 1 Li px - 124 -0.235201 7 Li px 17 -0.233472 1 Li pz + 73 0.560128 5 Li s 131 -0.522214 7 Li s + 65 0.467298 5 Li s 69 0.460204 5 Li s + 123 -0.358282 7 Li s 127 -0.346998 7 Li s + 53 -0.254243 4 H s 17 0.245059 1 Li pz + 68 -0.233322 5 Li pz 15 -0.227530 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.447985D-01 - MO Center= 1.6D+00, -5.6D-01, 1.5D+00, r^2= 8.7D+00 + Vector 10 Occ=0.000000D+00 E=-1.459187D-01 + MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.677828 6 Li s 14 -0.538018 1 Li s - 102 0.339084 6 Li s 94 0.322748 6 Li s - 10 -0.198738 1 Li s 6 -0.194763 1 Li s - 99 0.163657 6 Li px 101 0.154742 6 Li pz + 98 0.770406 6 Li s 14 -0.541229 1 Li s + 102 0.376487 6 Li s 94 0.271481 6 Li s + 10 -0.256232 1 Li s 6 -0.176667 1 Li s + 97 0.147975 6 Li pz 95 0.141565 6 Li px + 73 0.139871 5 Li s 101 0.129955 6 Li pz - Vector 11 Occ=0.000000D+00 E=-1.250720D-01 - MO Center= -2.0D-01, -1.9D+00, -2.9D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253687D-01 + MO Center= -2.3D-01, -1.8D+00, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.488363 1 Li s 102 -0.478025 6 Li s - 98 0.346720 6 Li s 100 -0.306575 6 Li py - 53 -0.249260 4 H s 10 0.243286 1 Li s - 33 -0.235302 2 H s 71 -0.200268 5 Li py - 129 -0.188087 7 Li py + 14 0.358157 1 Li s 100 -0.332971 6 Li py + 102 -0.316482 6 Li s 98 0.280285 6 Li s + 129 -0.206341 7 Li py 71 -0.190009 5 Li py + 53 -0.180998 4 H s 33 -0.165659 2 H s + 10 0.162917 1 Li s 12 -0.124233 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.224296D-01 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229524D-01 + MO Center= -1.2D+00, -1.2D+00, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.972422 1 Li s 10 0.929756 1 Li s - 131 -0.435283 7 Li s 73 -0.397925 5 Li s - 33 -0.209301 2 H s 53 -0.207702 4 H s - 70 -0.181900 5 Li px 130 -0.176852 7 Li pz - 6 0.174886 1 Li s 100 0.168959 6 Li py + 14 1.104666 1 Li s 10 0.896041 1 Li s + 73 -0.475052 5 Li s 131 -0.407587 7 Li s + 53 -0.273940 4 H s 33 -0.260509 2 H s + 6 0.207147 1 Li s 130 -0.178598 7 Li pz + 70 -0.176096 5 Li px 95 0.145437 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081790D-01 - MO Center= 1.3D-01, -1.1D+00, 8.3D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081871D-01 + MO Center= 1.7D-01, -1.3D+00, 1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.611144 4 H s 33 0.581168 2 H s - 101 -0.460545 6 Li pz 99 0.452151 6 Li px - 70 0.304759 5 Li px 130 -0.298631 7 Li pz - 73 -0.296366 5 Li s 131 0.285033 7 Li s - 105 -0.190146 6 Li pz 103 0.187102 6 Li px + 33 0.591459 2 H s 53 -0.585347 4 H s + 99 0.450263 6 Li px 101 -0.446995 6 Li pz + 70 0.322787 5 Li px 130 -0.318799 7 Li pz + 131 0.270748 7 Li s 73 -0.257620 5 Li s + 105 -0.157145 6 Li pz 128 -0.152321 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.035878D-01 - MO Center= -7.0D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037613D-01 + MO Center= -6.6D-01, -1.5D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.467885 5 Li py 129 -0.459391 7 Li py - 67 0.182681 5 Li py 125 -0.182176 7 Li py - 70 -0.163306 5 Li px 130 0.159189 7 Li pz - 131 -0.153845 7 Li s + 71 0.499336 5 Li py 129 -0.497727 7 Li py + 131 -0.351479 7 Li s 73 0.341441 5 Li s + 125 -0.193689 7 Li py 67 0.191768 5 Li py + 17 0.117640 1 Li pz 15 -0.114920 1 Li px + 63 0.090734 5 Li py 121 -0.089791 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.945042D-02 - MO Center= 1.3D-01, -7.2D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.979743D-02 + MO Center= 3.8D-01, -9.8D-01, 3.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.111148 6 Li s 33 -1.418981 2 H s - 53 -1.395906 4 H s 14 -0.791369 1 Li s - 98 0.699837 6 Li s 100 -0.666275 6 Li py - 43 0.631483 3 H s 150 -0.556059 8 H s - 69 0.541306 5 Li s 127 0.517977 7 Li s + 33 0.904230 2 H s 53 0.906478 4 H s + 100 0.899849 6 Li py 14 -0.714602 1 Li s + 43 -0.684674 3 H s 150 0.600653 8 H s + 98 -0.516118 6 Li s 102 0.505334 6 Li s + 12 -0.378330 1 Li py 127 -0.326883 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.573439D-02 - MO Center= 4.6D-01, -8.9D-01, 4.9D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.749156D-02 + MO Center= 3.6D-01, -8.5D-01, 3.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.770265 1 Li s 102 -1.264408 6 Li s - 100 -0.944574 6 Li py 98 0.896246 6 Li s - 12 0.412147 1 Li py 131 -0.409372 7 Li s - 73 -0.403065 5 Li s 104 -0.337509 6 Li py - 150 -0.313567 8 H s 43 0.307352 3 H s + 102 2.742223 6 Li s 14 -1.910701 1 Li s + 33 -0.989340 2 H s 53 -0.985135 4 H s + 103 -0.540659 6 Li px 105 -0.530666 6 Li pz + 127 0.530253 7 Li s 69 0.516463 5 Li s + 128 0.502239 7 Li px 72 0.492922 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.681655D-02 - MO Center= 4.1D-01, -8.9D-01, 3.7D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645045D-02 + MO Center= 4.3D-01, -1.2D+00, 4.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.803626 7 Li s 73 -2.028994 5 Li s - 53 1.494529 4 H s 33 -1.341846 2 H s - 17 -1.253605 1 Li pz 15 1.014766 1 Li px - 101 0.885642 6 Li pz 14 -0.870310 1 Li s - 99 -0.747324 6 Li px 134 -0.686071 7 Li pz + 131 -3.031798 7 Li s 73 2.856250 5 Li s + 53 -1.504815 4 H s 33 1.437731 2 H s + 17 1.240157 1 Li pz 15 -1.176704 1 Li px + 101 -0.824028 6 Li pz 99 0.797084 6 Li px + 134 0.697974 7 Li pz 69 0.677476 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.610607D-02 - MO Center= 2.1D-01, 5.7D-02, 1.2D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.408694D-02 + MO Center= -4.7D-01, -7.4D-01, -4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.038920 1 Li s 73 -2.711568 5 Li s - 131 -2.167311 7 Li s 43 1.090297 3 H s - 150 -1.039808 8 H s 15 0.937502 1 Li px - 102 -0.908989 6 Li s 33 -0.787160 2 H s - 17 0.649127 1 Li pz 76 -0.589609 5 Li pz + 14 7.874914 1 Li s 73 -3.321288 5 Li s + 131 -2.943635 7 Li s 15 1.233065 1 Li px + 17 1.062920 1 Li pz 102 -0.957095 6 Li s + 33 -0.908056 2 H s 53 -0.878689 4 H s + 76 -0.770190 5 Li pz 132 -0.707378 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.136083D-02 - MO Center= 1.0D-01, 5.4D-01, 1.7D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.188886D-02 + MO Center= 1.0D-01, 4.7D-02, 8.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.353653 6 Li s 73 -1.819969 5 Li s - 131 -1.783115 7 Li s 14 0.931812 1 Li s - 150 0.695053 8 H s 12 -0.651888 1 Li py - 76 -0.539579 5 Li pz 103 -0.534904 6 Li px - 132 -0.533461 7 Li px 43 -0.524030 3 H s + 102 5.234813 6 Li s 14 -2.375479 1 Li s + 73 -1.251543 5 Li s 131 -1.189247 7 Li s + 150 0.926843 8 H s 43 -0.904606 3 H s + 12 -0.890549 1 Li py 103 -0.797433 6 Li px + 105 -0.772819 6 Li pz 16 -0.643734 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.725267D-02 - MO Center= 7.9D-01, -4.1D-01, 7.9D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.532890D-02 + MO Center= 1.4D+00, -5.2D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.583982 6 Li s 131 -1.000444 7 Li s - 73 -0.963307 5 Li s 12 0.925948 1 Li py - 98 -0.746825 6 Li s 150 0.714037 8 H s - 43 -0.540944 3 H s 16 0.522392 1 Li py - 129 -0.485629 7 Li py 71 -0.475326 5 Li py + 102 6.376674 6 Li s 14 -4.320513 1 Li s + 150 0.878887 8 H s 12 0.748263 1 Li py + 43 -0.750589 3 H s 103 -0.705286 6 Li px + 105 -0.695412 6 Li pz 73 -0.672429 5 Li s + 17 -0.640945 1 Li pz 98 -0.605433 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.036810D-02 - MO Center= 1.5D-01, -1.6D+00, 8.7D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.109878D-02 + MO Center= -1.2D-01, -6.6D-01, -8.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.135995 1 Li s 102 -2.287092 6 Li s - 98 1.723433 6 Li s 33 -1.699135 2 H s - 53 -1.675985 4 H s 43 -1.160443 3 H s - 150 0.888007 8 H s 103 0.645162 6 Li px - 105 0.627403 6 Li pz 17 0.566248 1 Li pz + 102 3.885399 6 Li s 98 2.895467 6 Li s + 14 -2.245340 1 Li s 33 -1.981264 2 H s + 53 -1.928692 4 H s 43 -1.139990 3 H s + 73 -0.950002 5 Li s 101 -0.922958 6 Li pz + 99 -0.908520 6 Li px 150 0.789218 8 H s - Vector 22 Occ=0.000000D+00 E=-5.598536D-02 - MO Center= 5.9D-01, -8.2D-01, 1.2D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.608514D-02 + MO Center= 3.4D-01, -9.0D-01, 6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.571748 5 Li s 131 -7.522170 7 Li s - 105 1.770466 6 Li pz 103 -1.687995 6 Li px - 76 1.584770 5 Li pz 132 -1.586506 7 Li px - 127 -1.500803 7 Li s 69 1.425195 5 Li s - 17 1.403129 1 Li pz 15 -1.359804 1 Li px + 131 -9.023942 7 Li s 73 8.577656 5 Li s + 17 1.950028 1 Li pz 15 -1.885129 1 Li px + 132 -1.845385 7 Li px 103 -1.790048 6 Li px + 76 1.760297 5 Li pz 105 1.709173 6 Li pz + 69 1.480376 5 Li s 127 -1.487721 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.425412D-02 - MO Center= -1.4D+00, -1.7D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.379621D-02 + MO Center= -9.4D-01, -1.5D+00, -9.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.817886 7 Li s 102 -1.496939 6 Li s - 14 -1.435711 1 Li s 73 1.108195 5 Li s - 17 -0.670159 1 Li pz 69 -0.568069 5 Li s - 10 0.357173 1 Li s 103 0.356806 6 Li px - 132 0.354608 7 Li px 123 -0.351806 7 Li s + 102 4.839537 6 Li s 73 -3.232045 5 Li s + 131 -1.894937 7 Li s 10 -1.026022 1 Li s + 105 -1.012236 6 Li pz 103 -0.793631 6 Li px + 14 -0.719150 1 Li s 98 0.691250 6 Li s + 150 0.539498 8 H s 76 -0.534408 5 Li pz - Vector 24 Occ=0.000000D+00 E=-4.957872D-02 - MO Center= -8.5D-01, -1.6D+00, -1.5D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.037035D-02 + MO Center= 1.6D+00, 1.8D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.512306 7 Li s 73 9.261470 5 Li s - 17 3.016775 1 Li pz 15 -2.690693 1 Li px - 132 -2.207145 7 Li px 76 2.149386 5 Li pz - 69 1.821768 5 Li s 74 -1.640530 5 Li px - 127 -1.609811 7 Li s 105 1.500607 6 Li pz + 102 13.773008 6 Li s 14 -9.853312 1 Li s + 98 3.213213 6 Li s 105 -2.783261 6 Li pz + 103 -2.668176 6 Li px 73 -2.482000 5 Li s + 10 -2.469305 1 Li s 150 2.062055 8 H s + 43 -2.046635 3 H s 17 -1.946368 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.923200D-02 - MO Center= -8.0D-01, -9.4D-01, -1.1D-01, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-4.867749D-02 + MO Center= -1.3D+00, -1.4D+00, -1.2D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.606546 1 Li s 73 -2.576499 5 Li s - 150 1.755419 8 H s 43 -1.676300 3 H s - 10 -1.655126 1 Li s 131 1.386971 7 Li s - 102 -1.115160 6 Li s 15 1.103366 1 Li px - 127 0.822692 7 Li s 76 -0.728518 5 Li pz + 131 -8.482167 7 Li s 73 7.970611 5 Li s + 15 -2.644194 1 Li px 17 2.615496 1 Li pz + 132 -1.969549 7 Li px 76 1.878988 5 Li pz + 127 -1.801509 7 Li s 69 1.747424 5 Li s + 134 1.534153 7 Li pz 74 -1.396994 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.644378D-02 - MO Center= 1.2D-01, -4.3D-01, -1.5D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.760055D-02 + MO Center= -1.9D+00, -1.9D+00, -1.8D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.457482 1 Li s 73 -7.504089 5 Li s - 131 -4.676131 7 Li s 10 2.593861 1 Li s - 150 1.871800 8 H s 102 -1.766639 6 Li s - 43 -1.732809 3 H s 74 1.734883 5 Li px - 15 1.667987 1 Li px 76 -1.410875 5 Li pz + 14 4.829702 1 Li s 131 -3.225094 7 Li s + 10 2.937740 1 Li s 73 -2.739089 5 Li s + 134 1.131814 7 Li pz 98 1.107772 6 Li s + 33 -1.090382 2 H s 74 1.075306 5 Li px + 53 -1.064814 4 H s 127 -0.848374 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.597907D-02 - MO Center= 7.9D-02, -1.4D+00, 7.5D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462763D-02 + MO Center= 6.8D-01, -1.3D+00, 3.2D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.383751 7 Li s 73 17.964988 5 Li s - 17 6.517048 1 Li pz 15 -6.273264 1 Li px - 134 3.181791 7 Li pz 74 -2.787432 5 Li px - 132 -2.684034 7 Li px 76 2.505142 5 Li pz - 103 -2.494996 6 Li px 105 2.450299 6 Li pz + 131 -20.156267 7 Li s 73 19.929470 5 Li s + 17 6.944075 1 Li pz 15 -6.800798 1 Li px + 134 3.415390 7 Li pz 74 -3.393906 5 Li px + 76 2.754976 5 Li pz 132 -2.733215 7 Li px + 103 -2.551770 6 Li px 105 2.510455 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.304483D-02 - MO Center= -6.9D-01, -1.1D+00, -8.6D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.281217D-02 + MO Center= -7.5D-01, -1.4D+00, -6.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.506989 7 Li s 73 7.084319 5 Li s - 17 2.797544 1 Li pz 15 -2.602258 1 Li px - 134 1.649613 7 Li pz 74 -1.580479 5 Li px - 75 0.938749 5 Li py 133 -0.889144 7 Li py - 14 0.840606 1 Li s 132 -0.813047 7 Li px + 131 -3.839971 7 Li s 73 3.643701 5 Li s + 17 1.553791 1 Li pz 15 -1.515814 1 Li px + 133 -1.111193 7 Li py 75 1.059834 5 Li py + 134 0.882175 7 Li pz 74 -0.838480 5 Li px + 132 -0.506156 7 Li px 76 0.483118 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.080299D-02 - MO Center= -5.0D-03, 1.3D-01, 3.9D-02, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.827930D-02 + MO Center= 4.8D-01, -1.3D+00, 4.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.621050 1 Li s 102 -33.141147 6 Li s - 103 5.930439 6 Li px 10 5.824065 1 Li s - 105 5.811766 6 Li pz 131 -5.345922 7 Li s - 15 5.183310 1 Li px 17 5.142765 1 Li pz - 73 -5.121296 5 Li s 16 3.800919 1 Li py + 14 39.462905 1 Li s 102 -17.786964 6 Li s + 73 -10.773935 5 Li s 131 -10.761275 7 Li s + 10 5.663621 1 Li s 17 4.309199 1 Li pz + 15 4.280475 1 Li px 103 3.592624 6 Li px + 105 3.567120 6 Li pz 98 -3.250306 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.615058D-02 - MO Center= -9.0D-01, -6.8D-01, -9.1D-01, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.578224D-02 + MO Center= -9.5D-01, -2.4D+00, -9.2D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.987454 6 Li s 131 -8.744275 7 Li s - 73 -8.149646 5 Li s 14 6.806391 1 Li s - 132 -1.761026 7 Li px 76 -1.682199 5 Li pz - 43 1.583711 3 H s 10 1.552144 1 Li s - 69 -1.485053 5 Li s 127 -1.438209 7 Li s + 102 15.390012 6 Li s 14 -5.879264 1 Li s + 131 -5.179790 7 Li s 73 -4.680830 5 Li s + 98 4.252362 6 Li s 15 -2.166993 1 Li px + 17 -2.071059 1 Li pz 103 -1.905698 6 Li px + 104 -1.872967 6 Li py 105 -1.739186 6 Li pz - Vector 31 Occ=0.000000D+00 E=-3.420260D-02 - MO Center= -3.2D-01, -2.1D+00, -2.3D-01, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-3.146254D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.700635 6 Li s 14 23.219021 1 Li s - 98 -5.174807 6 Li s 104 3.674293 6 Li py - 17 3.603458 1 Li pz 103 3.381515 6 Li px - 105 3.362248 6 Li pz 15 3.305406 1 Li px - 10 2.143715 1 Li s 53 1.940524 4 H s + 14 21.201708 1 Li s 131 -10.484989 7 Li s + 73 -10.353413 5 Li s 76 -3.650649 5 Li pz + 132 -3.605433 7 Li px 17 3.538503 1 Li pz + 15 3.471202 1 Li px 98 -2.949947 6 Li s + 16 1.268308 1 Li py 10 1.211097 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.232000D-02 - MO Center= -1.0D+00, -1.8D+00, -1.1D+00, r^2= 9.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.789418D-02 + MO Center= 5.4D-01, 8.3D-02, 5.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.627354 6 Li s 131 -14.117465 7 Li s - 73 -12.320630 5 Li s 14 10.351360 1 Li s - 132 -4.575998 7 Li px 76 -4.447283 5 Li pz - 105 -2.383101 6 Li pz 98 -2.301133 6 Li s - 103 -2.269660 6 Li px 17 1.827560 1 Li pz + 102 25.269721 6 Li s 14 -17.077070 1 Li s + 73 -5.069540 5 Li s 103 -4.933729 6 Li px + 105 -4.819590 6 Li pz 33 4.130609 2 H s + 53 3.924838 4 H s 17 -3.479687 1 Li pz + 98 -3.430858 6 Li s 131 -2.635714 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.827314D-02 - MO Center= -8.1D-01, -1.6D+00, -6.5D-01, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.730040D-02 + MO Center= -1.8D+00, -3.0D-01, -1.7D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.865749 1 Li s 102 -6.048129 6 Li s - 16 -3.737792 1 Li py 131 -2.927061 7 Li s - 133 2.625908 7 Li py 75 2.529733 5 Li py - 17 2.436163 1 Li pz 15 1.938945 1 Li px - 73 -1.745652 5 Li s 103 1.163233 6 Li px + 102 29.531246 6 Li s 14 -24.788607 1 Li s + 103 -4.387549 6 Li px 105 -4.230912 6 Li pz + 15 -3.554766 1 Li px 17 -3.343803 1 Li pz + 98 3.185255 6 Li s 16 -3.090375 1 Li py + 131 -3.028977 7 Li s 43 2.194978 3 H s - Vector 34 Occ=0.000000D+00 E=-2.741040D-02 - MO Center= 9.4D-01, -8.4D-01, 7.5D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.706566D-02 + MO Center= -5.0D-01, -2.2D+00, -5.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.223961 5 Li s 131 -8.299486 7 Li s - 15 -7.068394 1 Li px 17 6.967951 1 Li pz - 105 -4.711872 6 Li pz 103 4.570681 6 Li px - 74 -4.392105 5 Li px 134 4.213012 7 Li pz - 53 1.691582 4 H s 33 -1.573082 2 H s + 98 4.027405 6 Li s 14 -3.546635 1 Li s + 33 -3.421989 2 H s 16 3.263230 1 Li py + 53 -3.225048 4 H s 73 3.028035 5 Li s + 75 -2.296860 5 Li py 133 -2.260586 7 Li py + 69 1.766844 5 Li s 127 1.771099 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.639916D-02 - MO Center= 1.3D+00, -8.7D-01, 6.5D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.563861D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.487495 6 Li s 98 -7.666607 6 Li s - 131 -7.193707 7 Li s 53 5.019967 4 H s - 33 4.758782 2 H s 14 -3.659652 1 Li s - 103 -3.130710 6 Li px 10 2.864363 1 Li s - 69 -2.791016 5 Li s 127 -2.639915 7 Li s + 131 -26.921747 7 Li s 73 25.384444 5 Li s + 17 13.646695 1 Li pz 15 -13.271456 1 Li px + 134 7.046456 7 Li pz 74 -6.556542 5 Li px + 105 -2.904882 6 Li pz 103 2.771105 6 Li px + 132 -2.734473 7 Li px 76 2.597700 5 Li pz - Vector 36 Occ=0.000000D+00 E=-2.570331D-02 - MO Center= -2.0D+00, -2.3D+00, -1.5D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.473046D-02 + MO Center= -2.1D+00, -1.8D+00, -2.1D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.952280 5 Li s 131 -51.921350 7 Li s - 17 21.075528 1 Li pz 15 -20.594285 1 Li px - 74 -8.055008 5 Li px 76 8.049843 5 Li pz - 134 8.015601 7 Li pz 132 -7.874900 7 Li px - 105 3.807102 6 Li pz 103 -3.188597 6 Li px + 131 -46.207954 7 Li s 73 45.506616 5 Li s + 17 17.473060 1 Li pz 15 -16.950519 1 Li px + 132 -7.424007 7 Li px 76 7.366666 5 Li pz + 134 6.106516 7 Li pz 74 -5.844831 5 Li px + 105 5.128540 6 Li pz 103 -5.102448 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.402571D-02 - MO Center= 4.1D-01, -1.4D+00, 3.3D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.197472D-02 + MO Center= 3.0D-01, -1.2D+00, 3.4D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.903794 1 Li s 131 -18.555841 7 Li s - 73 -18.106052 5 Li s 102 -8.239907 6 Li s - 10 -4.727825 1 Li s 134 4.745757 7 Li pz - 74 4.656162 5 Li px 132 -3.438349 7 Li px - 76 -3.348439 5 Li pz 15 2.774935 1 Li px + 14 43.803544 1 Li s 131 -23.286320 7 Li s + 73 -22.265723 5 Li s 134 5.937806 7 Li pz + 74 5.624559 5 Li px 76 -4.585447 5 Li pz + 132 -4.386422 7 Li px 10 -3.747691 1 Li s + 102 2.510120 6 Li s 98 2.412663 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.199749D-02 - MO Center= -1.3D+00, -2.0D+00, -1.1D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.028075D-02 + MO Center= -1.2D-01, -1.2D+00, -8.8D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.837639 6 Li s 131 -19.386453 7 Li s - 73 -17.525725 5 Li s 14 11.224164 1 Li s - 134 4.880008 7 Li pz 74 4.487461 5 Li px - 103 -4.393934 6 Li px 105 -4.311547 6 Li pz - 15 -4.014790 1 Li px 132 -3.485242 7 Li px + 102 22.931402 6 Li s 131 -12.446822 7 Li s + 73 -11.903149 5 Li s 10 5.478323 1 Li s + 103 -4.574309 6 Li px 105 -4.460628 6 Li pz + 98 -4.414991 6 Li s 15 -3.790164 1 Li px + 17 -3.626381 1 Li pz 134 3.186825 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.829330D-02 - MO Center= -1.2D+00, -1.9D+00, -9.9D-01, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.699660D-02 + MO Center= -8.1D-01, -1.5D+00, -1.1D+00, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -78.714069 7 Li s 73 75.658268 5 Li s - 17 40.520817 1 Li pz 15 -39.803362 1 Li px - 134 15.115538 7 Li pz 74 -14.558690 5 Li px - 132 -6.320362 7 Li px 76 6.276083 5 Li pz - 14 3.354938 1 Li s 133 3.024189 7 Li py + 73 75.886020 5 Li s 131 -73.891474 7 Li s + 17 39.392563 1 Li pz 15 -38.875493 1 Li px + 74 -15.188874 5 Li px 134 14.917883 7 Li pz + 76 5.929271 5 Li pz 132 -5.262155 7 Li px + 14 -2.526409 1 Li s 105 -1.679552 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.089640D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.939653D-03 + MO Center= -1.2D+00, -1.6D+00, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.371585 7 Li s 73 24.141674 5 Li s - 17 13.399686 1 Li pz 15 -13.210577 1 Li px - 127 -6.105244 7 Li s 69 5.795735 5 Li s - 13 4.724848 1 Li pz 11 -4.642310 1 Li px - 74 -3.602095 5 Li px 134 3.568903 7 Li pz + 131 -23.633483 7 Li s 73 22.158730 5 Li s + 17 13.259652 1 Li pz 15 -12.602566 1 Li px + 69 5.925634 5 Li s 127 -5.801096 7 Li s + 11 -4.590669 1 Li px 13 4.509522 1 Li pz + 134 3.732125 7 Li pz 74 -3.386297 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.321972D-03 - MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.409413D-03 + MO Center= -1.0D+00, -4.8D-01, -1.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.301367 1 Li s 131 -15.501830 7 Li s - 73 -13.844291 5 Li s 98 6.015894 6 Li s - 10 -4.488453 1 Li s 102 -3.733559 6 Li s - 17 3.279535 1 Li pz 134 3.178073 7 Li pz - 132 -3.018891 7 Li px 76 -2.909095 5 Li pz + 14 31.462012 1 Li s 73 -16.809458 5 Li s + 131 -14.361618 7 Li s 98 4.505333 6 Li s + 10 -4.161490 1 Li s 15 3.709395 1 Li px + 74 3.220900 5 Li px 76 -3.186560 5 Li pz + 132 -2.970132 7 Li px 134 2.912604 7 Li pz - Vector 42 Occ=0.000000D+00 E=-8.040700D-04 - MO Center= -1.1D-01, -1.8D+00, -2.1D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.349981D-03 + MO Center= -1.7D-01, -2.1D+00, -4.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.933819 1 Li s 73 -2.001380 5 Li s - 131 -1.793344 7 Li s 16 1.244288 1 Li py - 102 0.823490 6 Li s 150 -0.802539 8 H s - 12 -0.761955 1 Li py 100 -0.744007 6 Li py - 104 0.744143 6 Li py 71 -0.673421 5 Li py + 73 -3.806831 5 Li s 102 3.643904 6 Li s + 14 3.556864 1 Li s 131 -3.457933 7 Li s + 10 -1.357491 1 Li s 98 1.247199 6 Li s + 16 1.230832 1 Li py 150 -0.926830 8 H s + 76 -0.890138 5 Li pz 100 -0.880317 6 Li py - Vector 43 Occ=0.000000D+00 E= 8.713369D-03 - MO Center= -8.3D-01, -1.2D+00, -1.1D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.115010D-03 + MO Center= 5.6D-01, 7.1D-01, 5.8D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.395018 1 Li s 102 -8.227601 6 Li s - 10 3.633063 1 Li s 98 2.854819 6 Li s - 131 -2.161296 7 Li s 33 -2.050294 2 H s - 53 -1.996761 4 H s 103 1.599668 6 Li px - 128 -1.547942 7 Li px 72 -1.515267 5 Li pz + 102 22.276463 6 Li s 14 -18.952499 1 Li s + 103 -3.990152 6 Li px 105 -3.974604 6 Li pz + 10 -2.673092 1 Li s 33 2.286634 2 H s + 127 -2.275204 7 Li s 98 -2.246540 6 Li s + 53 2.147117 4 H s 69 -2.024284 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.253067D-02 - MO Center= -6.6D-01, -1.7D+00, -8.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.103581D-02 + MO Center= -5.7D-01, -7.9D-01, -4.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.875899 5 Li s 131 -3.531411 7 Li s - 17 2.091170 1 Li pz 15 -1.971685 1 Li px - 71 -1.419152 5 Li py 129 1.373848 7 Li py - 74 -1.010789 5 Li px 67 0.930720 5 Li py - 125 -0.919720 7 Li py 134 0.905671 7 Li pz + 102 16.017291 6 Li s 14 -12.736476 1 Li s + 98 3.794098 6 Li s 17 -3.340096 1 Li pz + 103 -2.998618 6 Li px 69 -2.612787 5 Li s + 105 -2.624686 6 Li pz 15 -2.561915 1 Li px + 127 -2.458266 7 Li s 72 -2.413882 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.299622D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276763D-02 + MO Center= -7.3D-01, -1.0D+00, -8.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.181178 7 Li s 73 15.606383 5 Li s - 15 -12.530226 1 Li px 17 12.198907 1 Li pz - 74 -3.573181 5 Li px 105 -3.573264 6 Li pz - 134 3.579411 7 Li pz 69 3.075409 5 Li s - 127 -3.055223 7 Li s 103 2.832224 6 Li px + 71 1.448798 5 Li py 129 -1.447124 7 Li py + 133 0.983278 7 Li py 67 -0.966402 5 Li py + 75 -0.949650 5 Li py 125 0.949226 7 Li py + 127 -0.740102 7 Li s 69 0.685111 5 Li s + 15 -0.592880 1 Li px 17 0.588651 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.583280D-02 - MO Center= 3.5D-01, -2.2D-01, 2.7D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.363631D-02 + MO Center= -1.3D+00, -2.1D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.579382 1 Li s 102 -16.516105 6 Li s - 131 -11.704106 7 Li s 73 -11.278913 5 Li s - 17 4.092166 1 Li pz 15 3.933807 1 Li px - 98 -3.681653 6 Li s 103 3.480952 6 Li px - 69 3.417787 5 Li s 105 3.285327 6 Li pz + 131 -16.293382 7 Li s 73 15.782170 5 Li s + 17 12.655386 1 Li pz 15 -12.173582 1 Li px + 134 3.866062 7 Li pz 74 -3.716500 5 Li px + 103 3.304380 6 Li px 127 -3.144093 7 Li s + 105 -3.125157 6 Li pz 69 3.038527 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.874484D-02 - MO Center= 2.6D-01, 1.2D+00, 2.0D-01, r^2= 5.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.813812D-02 + MO Center= 3.8D-01, -1.1D+00, 4.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.806467 6 Li s 73 -21.140368 5 Li s - 131 -18.504028 7 Li s 14 10.130106 1 Li s - 105 -4.644920 6 Li pz 103 -4.574943 6 Li px - 76 -4.419231 5 Li pz 132 -4.032258 7 Li px - 74 3.078898 5 Li px 134 2.720387 7 Li pz + 14 35.573615 1 Li s 131 -22.991516 7 Li s + 73 -21.962623 5 Li s 102 9.758254 6 Li s + 132 -5.223474 7 Li px 76 -5.074521 5 Li pz + 134 3.422132 7 Li pz 74 3.207531 5 Li px + 10 -3.104350 1 Li s 17 2.424881 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.191089D-02 - MO Center= -8.7D-01, -1.5D+00, -6.8D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.171999D-02 + MO Center= -5.7D-01, -1.1D+00, -6.6D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.274407 6 Li s 14 -31.539325 1 Li s - 98 -9.127170 6 Li s 10 6.168465 1 Li s - 103 -6.050652 6 Li px 105 -5.639145 6 Li pz - 15 -5.019030 1 Li px 17 -4.915245 1 Li pz - 131 -4.094986 7 Li s 73 -3.262740 5 Li s + 102 42.404617 6 Li s 14 -33.051673 1 Li s + 98 -8.454649 6 Li s 103 -6.971739 6 Li px + 105 -6.994281 6 Li pz 17 -5.790891 1 Li pz + 10 5.608575 1 Li s 15 -5.630941 1 Li px + 73 -5.199209 5 Li s 131 -4.606227 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.718633D-02 - MO Center= 1.2D-01, -1.3D+00, 2.4D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.592814D-02 + MO Center= 1.2D-01, -1.9D+00, 7.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.944680 6 Li s 73 -8.454121 5 Li s - 131 -6.699679 7 Li s 103 -2.572561 6 Li px - 105 -2.399286 6 Li pz 14 -2.105000 1 Li s - 104 -2.012617 6 Li py 76 -1.966599 5 Li pz - 132 -1.858137 7 Li px 17 -1.584935 1 Li pz + 102 14.188843 6 Li s 73 -4.814039 5 Li s + 14 -4.608741 1 Li s 131 -4.608198 7 Li s + 103 -2.179485 6 Li px 105 -2.116010 6 Li pz + 100 1.742210 6 Li py 104 -1.479126 6 Li py + 98 -1.452175 6 Li s 71 -1.395677 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.950274D-02 - MO Center= -5.9D-01, -1.5D+00, -4.2D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.002052D-02 + MO Center= -6.0D-01, -1.5D+00, -6.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.308709 7 Li s 73 28.047013 5 Li s - 17 11.190156 1 Li pz 15 -10.721516 1 Li px - 127 5.730193 7 Li s 69 -5.538533 5 Li s - 132 -4.524673 7 Li px 76 4.412911 5 Li pz - 134 3.785408 7 Li pz 74 -3.547522 5 Li px + 73 36.192810 5 Li s 131 -35.583885 7 Li s + 17 14.552993 1 Li pz 15 -14.427957 1 Li px + 69 -6.852006 5 Li s 127 6.868349 7 Li s + 76 5.181276 5 Li pz 74 -5.147323 5 Li px + 134 5.111688 7 Li pz 132 -4.998633 7 Li px - Vector 51 Occ=0.000000D+00 E= 3.130937D-02 - MO Center= -8.7D-01, -1.8D+00, -8.6D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.163671D-02 + MO Center= -8.1D-01, -1.6D+00, -7.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -44.062356 7 Li s 73 42.434707 5 Li s - 17 21.416840 1 Li pz 15 -21.068871 1 Li px - 134 8.348858 7 Li pz 74 -8.134766 5 Li px - 127 7.510057 7 Li s 69 -7.416821 5 Li s - 13 -6.345891 1 Li pz 11 6.140006 1 Li px + 73 38.379963 5 Li s 131 -38.161547 7 Li s + 17 19.577132 1 Li pz 15 -19.423756 1 Li px + 134 7.910703 7 Li pz 74 -7.830539 5 Li px + 69 -6.242588 5 Li s 127 6.135945 7 Li s + 13 -5.719347 1 Li pz 11 5.687795 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.084260D-02 - MO Center= -6.3D-01, -2.1D+00, -5.7D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.061601D-02 + MO Center= -6.8D-01, -1.8D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.060114 1 Li s 131 -3.850194 7 Li s - 73 -3.077841 5 Li s 12 2.399213 1 Li py - 16 -1.913682 1 Li py 33 1.322676 2 H s - 8 -1.310569 1 Li py 98 -1.261524 6 Li s - 10 -1.125240 1 Li s 53 1.008289 4 H s + 14 6.572418 1 Li s 102 -3.410878 6 Li s + 12 2.504300 1 Li py 16 -2.143936 1 Li py + 73 -1.783562 5 Li s 131 -1.329418 7 Li s + 8 -1.314500 1 Li py 75 1.017423 5 Li py + 133 1.000079 7 Li py 100 -0.905775 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.437171D-02 - MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.436614D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.913967 1 Li s 131 -14.798562 7 Li s - 73 -12.627490 5 Li s 10 -4.957024 1 Li s - 98 -4.882539 6 Li s 134 3.684130 7 Li pz - 33 3.369167 2 H s 53 3.320536 4 H s - 74 3.271292 5 Li px 127 2.738172 7 Li s + 14 26.694016 1 Li s 73 -15.446094 5 Li s + 131 -15.100398 7 Li s 10 -5.053734 1 Li s + 98 -4.967925 6 Li s 102 4.439230 6 Li s + 33 3.779826 2 H s 74 3.752580 5 Li px + 134 3.707966 7 Li pz 53 3.481675 4 H s - Vector 54 Occ=0.000000D+00 E= 5.137704D-02 - MO Center= -3.4D-01, -1.8D+00, 9.8D-03, r^2= 1.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.171173D-02 + MO Center= -2.5D-01, -1.8D+00, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.247104 5 Li s 33 7.584333 2 H s - 131 -7.080249 7 Li s 17 4.351090 1 Li pz - 15 -4.274216 1 Li px 53 -3.551032 4 H s - 127 -3.333251 7 Li s 98 -1.816196 6 Li s - 74 -1.609848 5 Li px 14 -1.529691 1 Li s + 73 7.234711 5 Li s 131 -6.448058 7 Li s + 33 5.706031 2 H s 53 -4.499565 4 H s + 17 3.702646 1 Li pz 15 -3.635479 1 Li px + 127 -2.551501 7 Li s 69 2.050063 5 Li s + 74 -1.233628 5 Li px 134 1.050928 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.674774D-02 - MO Center= 3.9D-01, -1.2D+00, -4.2D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.628660D-02 + MO Center= -6.4D-02, -1.4D+00, 3.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.783626 4 H s 98 -9.747910 6 Li s - 14 -8.388981 1 Li s 10 8.109366 1 Li s - 131 7.236231 7 Li s 33 6.771150 2 H s - 69 -5.672216 5 Li s 127 -3.384188 7 Li s - 73 3.211021 5 Li s 101 2.787343 6 Li pz + 14 10.421232 1 Li s 98 9.364688 6 Li s + 33 -9.032841 2 H s 53 -8.837913 4 H s + 10 -8.031167 1 Li s 127 4.980654 7 Li s + 69 4.919114 5 Li s 73 -4.714449 5 Li s + 131 -3.926507 7 Li s 99 -2.540784 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.086489D-02 - MO Center= -5.7D-01, -1.1D+00, -2.8D-01, r^2= 3.1D+01 + Vector 56 Occ=0.000000D+00 E= 6.106455D-02 + MO Center= -2.4D-01, -1.1D+00, -4.0D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.432873 2 H s 73 9.904930 5 Li s - 131 -9.487167 7 Li s 53 -9.240834 4 H s - 15 -6.055544 1 Li px 127 -6.068694 7 Li s - 17 5.987214 1 Li pz 69 5.278597 5 Li s - 128 -2.340789 7 Li px 72 2.148609 5 Li pz + 53 -10.456001 4 H s 131 -10.374281 7 Li s + 33 10.294195 2 H s 73 10.313083 5 Li s + 17 6.449148 1 Li pz 15 -6.246848 1 Li px + 69 6.072383 5 Li s 127 -5.733631 7 Li s + 72 2.402087 5 Li pz 128 -2.244478 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.105846D-02 - MO Center= -2.9D-01, 5.9D-01, -1.9D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.316593D-02 + MO Center= -7.0D-01, -1.6D+00, -7.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.406483 4 H s 33 5.219312 2 H s - 10 -3.621067 1 Li s 14 2.511408 1 Li s - 150 -2.308934 8 H s 43 2.296122 3 H s - 127 -1.916170 7 Li s 69 -1.897515 5 Li s - 11 -1.681981 1 Li px 13 -1.680765 1 Li pz + 33 10.751787 2 H s 53 9.557091 4 H s + 102 6.021544 6 Li s 10 -4.684531 1 Li s + 127 -3.659852 7 Li s 131 -3.150265 7 Li s + 69 -3.008057 5 Li s 98 -2.996950 6 Li s + 73 -2.522496 5 Li s 11 -2.296078 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.559102D-02 - MO Center= 1.6D-02, -1.1D-01, -5.6D-02, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.830410D-02 + MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.797765 2 H s 53 8.542456 4 H s - 102 8.504321 6 Li s 73 -4.276304 5 Li s - 98 -3.836050 6 Li s 10 -3.056725 1 Li s - 131 -2.999573 7 Li s 127 -2.968742 7 Li s - 69 -2.532705 5 Li s 43 -2.061994 3 H s + 102 7.319883 6 Li s 14 -3.567646 1 Li s + 150 -2.706625 8 H s 43 2.378012 3 H s + 149 1.837942 8 H s 73 -1.765983 5 Li s + 131 -1.767293 7 Li s 42 -1.740811 3 H s + 98 1.185226 6 Li s 103 -1.186190 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.425782D-02 - MO Center= -5.5D-01, -1.4D+00, -5.1D-01, r^2= 1.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.388482D-02 + MO Center= -5.2D-01, -1.4D+00, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.915951 4 H s 33 6.871352 2 H s - 131 -5.970842 7 Li s 73 5.333217 5 Li s - 17 2.823456 1 Li pz 15 -2.773264 1 Li px - 68 1.506074 5 Li pz 65 1.481074 5 Li s - 97 -1.432583 6 Li pz 123 -1.436924 7 Li s + 53 -6.693734 4 H s 33 6.602182 2 H s + 73 6.169025 5 Li s 131 -5.848276 7 Li s + 15 -2.963679 1 Li px 17 2.942431 1 Li pz + 123 -1.504695 7 Li s 124 -1.495610 7 Li px + 68 1.410887 5 Li pz 65 1.403678 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.174054D-02 - MO Center= -2.7D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.197698D-02 + MO Center= -3.0D-01, -1.5D+00, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.836157 7 Li s 69 9.719853 5 Li s - 53 -7.439390 4 H s 33 6.658211 2 H s - 13 6.060706 1 Li pz 11 -5.972158 1 Li px - 73 -5.513290 5 Li s 131 5.432538 7 Li s - 130 2.920831 7 Li pz 70 -2.831823 5 Li px + 69 9.993535 5 Li s 127 -9.918627 7 Li s + 33 7.445395 2 H s 53 -7.324699 4 H s + 13 6.163702 1 Li pz 11 -5.965224 1 Li px + 131 5.608814 7 Li s 73 -5.497701 5 Li s + 130 2.987728 7 Li pz 70 -2.924110 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.597749D-02 - MO Center= -6.0D-04, 5.9D-01, 1.7D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.561264D-02 + MO Center= 2.4D-01, 1.7D+00, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.394015 6 Li s 150 -2.625222 8 H s - 98 2.413069 6 Li s 43 2.257342 3 H s - 33 -2.201937 2 H s 127 1.859813 7 Li s - 131 -1.843042 7 Li s 10 -1.701958 1 Li s - 149 1.570545 8 H s 42 -1.406218 3 H s + 102 8.809023 6 Li s 14 -6.748452 1 Li s + 150 -3.504787 8 H s 43 3.429616 3 H s + 98 2.078029 6 Li s 149 1.951356 8 H s + 42 -1.941574 3 H s 10 -1.891322 1 Li s + 103 -1.264583 6 Li px 105 -1.219481 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.011014D-01 - MO Center= -6.3D-01, -1.6D+00, -8.7D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.006743D-01 + MO Center= -7.9D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.932428 5 Li s 127 -1.926876 7 Li s - 53 -1.604389 4 H s 33 1.431560 2 H s - 13 1.202139 1 Li pz 11 -1.140902 1 Li px - 84 0.792943 5 Li dxy 145 -0.752065 7 Li dyz - 130 0.523254 7 Li pz 70 -0.504529 5 Li px + 69 1.434021 5 Li s 127 -1.424292 7 Li s + 33 1.165980 2 H s 53 -1.126990 4 H s + 145 -0.965602 7 Li dyz 84 0.930740 5 Li dxy + 13 0.870505 1 Li pz 11 -0.857984 1 Li px + 28 0.415700 1 Li dyz 25 -0.398324 1 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.261026D-01 - MO Center= 8.1D-02, -1.2D+00, 2.6D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.254124D-01 + MO Center= 2.4D-01, -1.4D+00, -5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.938282 4 H s 33 -3.876753 2 H s - 10 3.661297 1 Li s 94 1.960253 6 Li s - 102 1.559867 6 Li s 95 -1.464640 6 Li px - 14 -1.455362 1 Li s 97 -1.419787 6 Li pz - 124 1.197463 7 Li px 68 1.174620 5 Li pz + 53 -3.996237 4 H s 10 3.901868 1 Li s + 33 -3.904410 2 H s 14 -2.041756 1 Li s + 94 1.933762 6 Li s 97 -1.546687 6 Li pz + 95 -1.515794 6 Li px 11 1.389839 1 Li px + 68 1.254643 5 Li pz 124 1.167582 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.338597D-01 - MO Center= -2.1D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.340659D-01 + MO Center= -8.7D-01, -1.4D+00, -3.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.843299 2 H s 53 -3.760128 4 H s - 13 -2.678579 1 Li pz 11 2.428279 1 Li px - 69 -2.141688 5 Li s 127 2.080998 7 Li s - 123 -1.060669 7 Li s 130 -1.065533 7 Li pz - 70 1.034939 5 Li px 65 0.908613 5 Li s + 33 4.465613 2 H s 53 -4.236238 4 H s + 13 -2.565864 1 Li pz 11 2.449459 1 Li px + 127 2.102508 7 Li s 69 -1.979394 5 Li s + 130 -1.098839 7 Li pz 123 -1.039279 7 Li s + 70 1.003714 5 Li px 65 0.954876 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.395939D-01 - MO Center= -1.1D+00, -1.7D+00, -4.3D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 1.395144D-01 + MO Center= -4.5D-01, -1.5D+00, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.953443 4 H s 33 3.375134 2 H s - 10 -2.248865 1 Li s 14 1.265879 1 Li s - 11 -1.172043 1 Li px 127 -1.099967 7 Li s - 94 -0.946962 6 Li s 98 -0.939052 6 Li s - 145 -0.887898 7 Li dyz 84 -0.770596 5 Li dxy + 33 3.927358 2 H s 53 3.507699 4 H s + 10 -2.242229 1 Li s 13 -1.211372 1 Li pz + 69 -1.074976 5 Li s 94 -0.988740 6 Li s + 98 -0.943921 6 Li s 14 0.784266 1 Li s + 11 -0.681402 1 Li px 124 -0.638189 7 Li px - Vector 66 Occ=0.000000D+00 E= 1.442962D-01 - MO Center= -8.4D-01, -1.5D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.431007D-01 + MO Center= -6.7D-01, -1.4D+00, -8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.081670 6 Li s 73 -1.519773 5 Li s - 33 -1.457894 2 H s 53 -1.452943 4 H s - 131 -1.443514 7 Li s 98 1.027447 6 Li s - 14 -1.018229 1 Li s 145 -0.699732 7 Li dyz - 84 -0.688779 5 Li dxy 103 -0.633908 6 Li px + 102 2.846203 6 Li s 33 -1.214873 2 H s + 131 -1.216700 7 Li s 73 -1.176854 5 Li s + 53 -1.130343 4 H s 84 -1.011413 5 Li dxy + 145 -0.978134 7 Li dyz 98 0.585082 6 Li s + 103 -0.485016 6 Li px 105 -0.466677 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.670233D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.665392D-01 + MO Center= -3.6D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.973716 6 Li s 14 -0.961195 1 Li s - 73 -0.946976 5 Li s 87 -0.932261 5 Li dyz - 131 -0.914786 7 Li s 142 -0.898698 7 Li dxy - 145 0.792010 7 Li dyz 84 0.766361 5 Li dxy - 103 -0.471042 6 Li px 105 -0.462638 6 Li pz + 102 2.197902 6 Li s 131 -1.141845 7 Li s + 73 -1.115347 5 Li s 87 -1.018748 5 Li dyz + 142 -0.937577 7 Li dxy 145 0.804469 7 Li dyz + 84 0.762342 5 Li dxy 116 -0.562050 6 Li dyz + 113 -0.495784 6 Li dxy 103 -0.401515 6 Li px - Vector 68 Occ=0.000000D+00 E= 1.832580D-01 - MO Center= 2.2D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.830391D-01 + MO Center= 2.6D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.060079 6 Li dxy 116 -1.061270 6 Li dyz - 142 0.698537 7 Li dxy 87 -0.660942 5 Li dyz - 112 -0.318101 6 Li dxx 33 0.306341 2 H s - 117 0.285853 6 Li dzz 144 0.275301 7 Li dyy - 141 -0.266700 7 Li dxx 86 -0.262267 5 Li dyy + 113 1.147894 6 Li dxy 116 -1.122237 6 Li dyz + 142 0.889811 7 Li dxy 87 -0.791681 5 Li dyz + 84 -0.308698 5 Li dxy 25 -0.260729 1 Li dxy + 145 0.249803 7 Li dyz 33 0.234229 2 H s + 28 0.225069 1 Li dyz 32 0.176779 2 H s - Vector 69 Occ=0.000000D+00 E= 1.981538D-01 - MO Center= -2.2D-01, -1.3D+00, -3.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.976434D-01 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.320521 6 Li s 53 -2.345082 4 H s - 33 -2.157754 2 H s 69 -1.582740 5 Li s - 127 -1.505104 7 Li s 102 -1.384344 6 Li s - 99 -1.340118 6 Li px 101 -1.343067 6 Li pz - 14 1.172507 1 Li s 85 1.158356 5 Li dxz + 98 5.051240 6 Li s 33 -3.365783 2 H s + 53 -3.216397 4 H s 14 1.877184 1 Li s + 102 -1.740125 6 Li s 99 -1.517757 6 Li px + 101 -1.497296 6 Li pz 127 -1.337052 7 Li s + 69 -1.253838 5 Li s 85 1.107538 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.140709D-01 - MO Center= -2.1D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.132995D-01 + MO Center= -1.6D-01, -1.4D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.432816 4 H s 33 12.207691 2 H s - 98 -9.270067 6 Li s 14 -5.414957 1 Li s - 94 -3.931711 6 Li s 127 -3.385043 7 Li s - 69 -3.337320 5 Li s 6 -2.892770 1 Li s - 65 -2.609563 5 Li s 123 -2.550323 7 Li s + 33 13.074091 2 H s 53 11.392029 4 H s + 98 -9.597453 6 Li s 94 -4.207497 6 Li s + 14 -3.718175 1 Li s 102 3.608310 6 Li s + 127 -3.577569 7 Li s 69 -3.026940 5 Li s + 32 2.837237 2 H s 123 -2.843860 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.243511D-01 - MO Center= 3.5D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.220687D-01 + MO Center= 3.1D-01, -1.3D+00, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.908102 6 Li s 14 -4.479033 1 Li s - 53 -3.384201 4 H s 33 -3.153591 2 H s - 131 2.265842 7 Li s 73 2.055765 5 Li s - 52 -1.663549 4 H s 32 -1.534254 2 H s - 101 -1.281374 6 Li pz 99 -1.266405 6 Li px + 14 4.999610 1 Li s 98 -3.096058 6 Li s + 131 -2.275066 7 Li s 73 -2.068256 5 Li s + 69 1.912453 5 Li s 127 1.592152 7 Li s + 32 1.420830 2 H s 115 1.273484 6 Li dyy + 10 -1.121041 1 Li s 72 1.126571 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.346410D-01 - MO Center= -3.1D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348914D-01 + MO Center= -2.6D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.266974 7 Li s 73 5.914800 5 Li s - 17 4.503398 1 Li pz 15 -4.420300 1 Li px - 127 -2.855423 7 Li s 69 2.835545 5 Li s - 53 -2.387859 4 H s 33 2.171385 2 H s - 32 1.516018 2 H s 52 -1.487764 4 H s + 73 6.150145 5 Li s 131 -5.912049 7 Li s + 17 4.477297 1 Li pz 15 -4.408564 1 Li px + 69 2.789736 5 Li s 127 -2.783544 7 Li s + 53 -2.285647 4 H s 33 1.809101 2 H s + 52 -1.579329 4 H s 74 -1.480039 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.451421D-01 - MO Center= -9.2D-01, -1.7D+00, -9.0D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.446605D-01 + MO Center= -9.7D-01, -1.5D+00, -8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.815594 2 H s 53 -6.650304 4 H s - 131 5.116556 7 Li s 73 -4.947618 5 Li s - 69 2.755888 5 Li s 127 -2.763880 7 Li s - 52 -2.121198 4 H s 17 -2.059659 1 Li pz - 32 1.971260 2 H s 15 1.935191 1 Li px + 53 7.039879 4 H s 33 -6.361178 2 H s + 131 -4.867770 7 Li s 73 4.774043 5 Li s + 69 -2.855199 5 Li s 127 2.814174 7 Li s + 32 -2.123906 2 H s 52 1.952727 4 H s + 15 -1.872189 1 Li px 17 1.832518 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.540359D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.520498D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.674967 6 Li s 14 -1.417957 1 Li s - 116 -1.106057 6 Li dyz 113 -1.099193 6 Li dxy - 25 -1.083296 1 Li dxy 28 -1.027048 1 Li dyz - 27 -0.824298 1 Li dyy 26 0.817754 1 Li dxz - 115 -0.751150 6 Li dyy 96 0.677341 6 Li py + 102 2.250626 6 Li s 25 -1.532337 1 Li dxy + 28 -1.525620 1 Li dyz 113 -1.401137 6 Li dxy + 116 -1.389153 6 Li dyz 73 -0.871520 5 Li s + 131 -0.771650 7 Li s 8 -0.721745 1 Li py + 96 0.640883 6 Li py 14 -0.535195 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.757737D-01 - MO Center= -9.9D-01, -1.8D+00, -7.6D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 2.757151D-01 + MO Center= -6.8D-01, -1.4D+00, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.404813 2 H s 32 4.050079 2 H s - 53 -3.202191 4 H s 95 2.423037 6 Li px - 124 -2.151243 7 Li px 127 -1.917389 7 Li s - 123 -1.906571 7 Li s 52 -1.744451 4 H s - 14 -1.587577 1 Li s 73 1.342926 5 Li s + 33 6.611744 2 H s 32 5.676017 2 H s + 14 -4.779166 1 Li s 95 3.832703 6 Li px + 94 -3.786874 6 Li s 124 -3.354203 7 Li px + 123 -3.078618 7 Li s 102 2.890949 6 Li s + 127 -2.852598 7 Li s 73 2.142497 5 Li s - Vector 76 Occ=0.000000D+00 E= 2.771601D-01 - MO Center= -5.0D-02, -1.2D+00, -2.1D-01, r^2= 2.0D+01 + Vector 76 Occ=0.000000D+00 E= 2.759685D-01 + MO Center= -2.3D-01, -1.4D+00, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.760039 1 Li s 53 -5.464784 4 H s - 52 -5.202610 4 H s 94 5.174548 6 Li s - 32 -4.270507 2 H s 33 -4.253459 2 H s - 102 -3.573124 6 Li s 97 -3.442317 6 Li pz - 68 3.287204 5 Li pz 65 3.158173 5 Li s + 53 -5.628563 4 H s 14 5.245647 1 Li s + 52 -4.874092 4 H s 94 3.820314 6 Li s + 97 -3.567459 6 Li pz 102 -3.307938 6 Li s + 68 2.989250 5 Li pz 65 2.659434 5 Li s + 69 2.324885 5 Li s 131 -1.863166 7 Li s - Vector 77 Occ=0.000000D+00 E= 2.830452D-01 - MO Center= -7.9D-01, -1.7D+00, -9.0D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.819147D-01 + MO Center= -8.0D-01, -1.5D+00, -8.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.967028 4 H s 33 7.711737 2 H s - 52 -5.182642 4 H s 32 4.876449 2 H s - 69 2.907900 5 Li s 95 2.887555 6 Li px - 97 -2.840589 6 Li pz 68 2.788844 5 Li pz - 127 -2.781681 7 Li s 124 -2.585402 7 Li px + 53 -8.121457 4 H s 33 7.801110 2 H s + 52 -5.277334 4 H s 32 4.864833 2 H s + 97 -3.325844 6 Li pz 69 3.039757 5 Li s + 68 2.955501 5 Li pz 127 -2.716112 7 Li s + 124 -2.581376 7 Li px 95 2.462686 6 Li px - Vector 78 Occ=0.000000D+00 E= 2.995357D-01 - MO Center= -4.8D-01, -1.4D+00, -3.7D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.971921D-01 + MO Center= -3.7D-01, -1.3D+00, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.484407 1 Li s 102 -11.497690 6 Li s - 10 -5.631357 1 Li s 6 -4.807243 1 Li s - 9 -3.884194 1 Li pz 7 -3.649106 1 Li px - 97 -3.089630 6 Li pz 33 3.020509 2 H s - 94 2.956029 6 Li s 95 -2.808646 6 Li px + 14 15.441590 1 Li s 102 -11.472950 6 Li s + 10 -5.621698 1 Li s 6 -4.811906 1 Li s + 7 -4.044131 1 Li px 9 -3.778884 1 Li pz + 53 3.730141 4 H s 33 3.066486 2 H s + 95 -2.916200 6 Li px 114 2.868166 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.119584D-01 - MO Center= -5.7D-01, -1.5D+00, -6.5D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.121205D-01 + MO Center= -5.5D-01, -1.5D+00, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.910830 4 H s 33 6.810096 2 H s - 69 6.015641 5 Li s 127 -5.982059 7 Li s - 73 -5.363744 5 Li s 131 5.040337 7 Li s - 65 3.643963 5 Li s 123 -3.545126 7 Li s - 32 3.468560 2 H s 52 -3.435722 4 H s + 53 -7.033877 4 H s 33 6.677508 2 H s + 69 6.137649 5 Li s 127 -5.900876 7 Li s + 131 5.401271 7 Li s 73 -5.304172 5 Li s + 65 3.723619 5 Li s 52 -3.577972 4 H s + 123 -3.512603 7 Li s 32 3.318528 2 H s - Vector 80 Occ=0.000000D+00 E= 3.316276D-01 - MO Center= -4.3D-01, -7.4D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.298624D-01 + MO Center= -3.9D-01, -4.9D-01, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.020435 1 Li s 131 -6.605972 7 Li s - 73 -6.158375 5 Li s 10 -2.798035 1 Li s - 123 2.581281 7 Li s 65 2.424847 5 Li s - 26 1.983107 1 Li dxz 127 1.896243 7 Li s - 69 1.839696 5 Li s 126 -1.475041 7 Li pz + 14 11.248230 1 Li s 73 -6.453345 5 Li s + 131 -6.423136 7 Li s 10 -2.953187 1 Li s + 65 2.594040 5 Li s 123 2.505060 7 Li s + 69 1.965044 5 Li s 26 1.866074 1 Li dxz + 127 1.864479 7 Li s 68 1.613667 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.608368D-01 - MO Center= -2.9D-01, -9.2D-01, -4.4D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.569577D-01 + MO Center= 1.4D-01, 1.1D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.099103 6 Li s 14 -5.600182 1 Li s - 53 5.310555 4 H s 33 4.412472 2 H s - 98 -2.820504 6 Li s 69 -1.973665 5 Li s - 127 -1.902861 7 Li s 6 1.790598 1 Li s - 73 -1.494738 5 Li s 105 -1.326881 6 Li pz + 102 10.253708 6 Li s 131 -4.849583 7 Li s + 73 -3.771462 5 Li s 33 3.413000 2 H s + 53 3.190039 4 H s 98 -2.933059 6 Li s + 103 -1.788616 6 Li px 105 -1.701141 6 Li pz + 94 -1.617262 6 Li s 95 1.421957 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.624401D-01 - MO Center= -2.6D-01, -1.4D+00, -7.0D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.617509D-01 + MO Center= -2.8D-01, -1.3D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.829131 7 Li s 53 5.507575 4 H s - 73 -5.059537 5 Li s 17 -2.935032 1 Li pz - 15 2.760822 1 Li px 14 -2.633272 1 Li s - 33 -1.626383 2 H s 52 1.601028 4 H s - 32 -1.453903 2 H s 97 1.311235 6 Li pz + 14 5.951914 1 Li s 33 -5.312418 2 H s + 73 -5.058961 5 Li s 53 -3.202749 4 H s + 127 2.334053 7 Li s 6 -2.295847 1 Li s + 10 -2.211507 1 Li s 69 2.137337 5 Li s + 98 1.727305 6 Li s 112 1.565475 6 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.626810D-01 - MO Center= 1.6D-01, 1.8D+00, 5.6D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.639570D-01 + MO Center= -3.2D-01, -1.4D+00, -2.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.457631 6 Li s 131 -11.159168 7 Li s - 33 4.916890 2 H s 15 -3.240131 1 Li px - 103 -2.298374 6 Li px 95 1.954936 6 Li px - 17 1.913091 1 Li pz 132 -1.872836 7 Li px - 98 -1.831887 6 Li s 53 -1.791047 4 H s + 131 13.517176 7 Li s 73 -12.279723 5 Li s + 53 7.964400 4 H s 33 -7.035141 2 H s + 17 -5.837511 1 Li pz 15 5.662301 1 Li px + 32 -3.130874 2 H s 52 3.122492 4 H s + 97 2.513051 6 Li pz 95 -2.446838 6 Li px - Vector 84 Occ=0.000000D+00 E= 3.641147D-01 - MO Center= 1.2D-01, -1.9D-01, -1.8D-01, r^2= 2.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.642059D-01 + MO Center= -2.9D-01, 5.2D-02, -1.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.755350 5 Li s 102 -6.967374 6 Li s - 33 6.323107 2 H s 131 -6.187654 7 Li s - 53 -5.181926 4 H s 17 4.822105 1 Li pz - 15 -4.116306 1 Li px 32 2.541122 2 H s - 97 -2.252790 6 Li pz 52 -2.224435 4 H s + 102 7.197448 6 Li s 73 -3.805826 5 Li s + 53 2.246363 4 H s 131 -1.862681 7 Li s + 98 -1.389554 6 Li s 105 -1.244503 6 Li pz + 103 -1.169841 6 Li px 14 -1.079901 1 Li s + 10 -1.033202 1 Li s 33 0.946498 2 H s - Vector 85 Occ=0.000000D+00 E= 3.714302D-01 - MO Center= -6.8D-01, -1.5D+00, -6.6D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716501D-01 + MO Center= -5.2D-01, -1.4D+00, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.925281 1 Li s 94 -2.408179 6 Li s - 102 -2.394853 6 Li s 10 2.364683 1 Li s - 98 -1.915052 6 Li s 33 1.140633 2 H s - 6 1.080659 1 Li s 127 -1.067570 7 Li s - 29 -0.973185 1 Li dzz 66 -0.963579 5 Li px + 14 4.079701 1 Li s 94 -2.603545 6 Li s + 98 -2.198898 6 Li s 10 2.145073 1 Li s + 73 -2.099851 5 Li s 53 1.689042 4 H s + 66 -1.047988 5 Li px 115 1.046712 6 Li dyy + 69 -1.012802 5 Li s 126 -1.016312 7 Li pz - Vector 86 Occ=0.000000D+00 E= 3.731857D-01 - MO Center= -9.4D-01, -1.6D+00, -6.1D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.730782D-01 + MO Center= -6.2D-01, -1.5D+00, -9.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.204808 7 Li py 67 1.120551 5 Li py - 121 0.861841 7 Li py 63 -0.797845 5 Li py - 129 0.742444 7 Li py 71 -0.683826 5 Li py - 73 0.597202 5 Li s 28 0.528030 1 Li dyz - 25 -0.523481 1 Li dxy 131 -0.391862 7 Li s + 67 1.267756 5 Li py 125 -1.201528 7 Li py + 63 -0.911361 5 Li py 121 0.857170 7 Li py + 71 -0.779464 5 Li py 129 0.731439 7 Li py + 28 0.561942 1 Li dyz 25 -0.558845 1 Li dxy + 131 -0.347494 7 Li s 73 0.328496 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.861357D-01 - MO Center= -1.4D-01, -1.6D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.861013D-01 + MO Center= -2.6D-01, -1.5D+00, -8.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.688793 6 Li s 33 3.367469 2 H s - 131 2.091987 7 Li s 53 2.050644 4 H s - 94 1.873747 6 Li s 73 1.677166 5 Li s - 112 -1.646614 6 Li dxx 115 -1.585493 6 Li dyy - 117 -1.384811 6 Li dzz 127 -1.221379 7 Li s + 102 4.233999 6 Li s 33 -2.931675 2 H s + 53 -2.262702 4 H s 73 -2.204386 5 Li s + 94 -1.963553 6 Li s 131 -1.857268 7 Li s + 115 1.643334 6 Li dyy 112 1.626945 6 Li dxx + 117 1.478458 6 Li dzz 69 1.293304 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.889076D-01 - MO Center= -4.8D-01, -1.2D+00, 4.6D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.891995D-01 + MO Center= -2.8D-01, -1.4D+00, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.230464 4 H s 33 -2.127233 2 H s - 11 -1.075801 1 Li px 102 -0.978836 6 Li s - 117 -0.836208 6 Li dzz 31 -0.693086 2 H s - 126 -0.692561 7 Li pz 51 0.662776 4 H s - 13 0.655619 1 Li pz 99 -0.654689 6 Li px + 33 2.981091 2 H s 53 -2.631664 4 H s + 11 0.995248 1 Li px 13 -0.762940 1 Li pz + 141 -0.750917 7 Li dxx 31 0.734174 2 H s + 99 0.722965 6 Li px 117 0.705348 6 Li dzz + 126 0.698413 7 Li pz 51 -0.645561 4 H s - Vector 89 Occ=0.000000D+00 E= 3.929323D-01 - MO Center= 6.4D-01, -7.5D-01, 6.6D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.920737D-01 + MO Center= 7.1D-01, -7.6D-01, 7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.411610 6 Li py 102 -1.373612 6 Li s - 92 -1.115208 6 Li py 100 -1.037890 6 Li py - 73 0.701015 5 Li s 53 -0.582520 4 H s - 131 0.582781 7 Li s 104 0.566650 6 Li py - 97 -0.547883 6 Li pz 95 -0.504376 6 Li px + 96 1.494050 6 Li py 92 -1.140601 6 Li py + 100 -1.055468 6 Li py 102 1.023829 6 Li s + 104 0.573541 6 Li py 8 -0.516756 1 Li py + 42 0.497775 3 H s 73 -0.402839 5 Li s + 131 -0.395701 7 Li s 53 -0.379452 4 H s - Vector 90 Occ=0.000000D+00 E= 4.129375D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 + Vector 90 Occ=0.000000D+00 E= 4.122350D-01 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.674653 1 Li py 12 -1.225798 1 Li py - 4 -1.179211 1 Li py 16 0.779800 1 Li py - 33 0.599664 2 H s 53 0.520216 4 H s - 98 -0.454618 6 Li s 102 0.402323 6 Li s - 9 -0.396322 1 Li pz 133 -0.388942 7 Li py + 8 1.730282 1 Li py 33 1.454316 2 H s + 53 1.367881 4 H s 12 -1.271742 1 Li py + 102 1.231142 6 Li s 4 -1.210444 1 Li py + 16 0.810087 1 Li py 98 -0.786031 6 Li s + 95 0.634508 6 Li px 32 0.589782 2 H s - Vector 91 Occ=0.000000D+00 E= 4.153243D-01 - MO Center= -9.7D-02, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.144978D-01 + MO Center= -1.7D-01, -1.5D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.863866 4 H s 33 5.422933 2 H s - 98 -3.334327 6 Li s 97 2.766383 6 Li pz - 95 2.576428 6 Li px 68 -2.198042 5 Li pz - 88 -2.127062 5 Li dzz 124 -2.079016 7 Li px - 141 -2.049414 7 Li dxx 117 -2.011434 6 Li dzz + 33 5.597603 2 H s 53 5.206063 4 H s + 98 -3.146464 6 Li s 95 2.867120 6 Li px + 97 2.606074 6 Li pz 124 -2.184654 7 Li px + 14 2.107654 1 Li s 68 -2.113859 5 Li pz + 141 -2.110865 7 Li dxx 88 -2.085362 5 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.250560D-01 - MO Center= -2.9D-01, -1.3D+00, -1.1D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.251959D-01 + MO Center= -1.5D-01, -1.3D+00, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.713975 2 H s 53 -4.675550 4 H s - 95 3.055751 6 Li px 97 -2.986410 6 Li pz - 32 2.962660 2 H s 52 -2.550899 4 H s - 73 -2.402834 5 Li s 127 -2.248639 7 Li s - 131 2.173386 7 Li s 69 2.114267 5 Li s + 53 -5.436396 4 H s 33 5.079884 2 H s + 97 -3.208547 6 Li pz 95 2.915592 6 Li px + 52 -2.842925 4 H s 32 2.763614 2 H s + 69 2.335851 5 Li s 131 2.287931 7 Li s + 73 -2.208530 5 Li s 127 -2.194189 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.446532D-01 - MO Center= -6.1D-01, -1.1D+00, -5.7D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.455397D-01 + MO Center= -6.6D-01, -1.3D+00, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.253531 4 H s 33 5.293355 2 H s - 26 -5.180528 1 Li dxz 98 -4.077347 6 Li s - 68 -3.069099 5 Li pz 124 -2.943137 7 Li px - 52 2.560269 4 H s 88 -2.563516 5 Li dzz - 141 -2.489254 7 Li dxx 7 -2.456886 1 Li px + 53 -5.993551 4 H s 33 -5.832144 2 H s + 26 5.579253 1 Li dxz 98 4.465756 6 Li s + 68 3.136215 5 Li pz 124 2.956894 7 Li px + 88 2.628151 5 Li dzz 83 2.537594 5 Li dxx + 146 2.513568 7 Li dzz 141 2.490878 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.590087D-01 - MO Center= 7.6D-01, 3.9D+00, 7.7D-01, r^2= 5.9D+00 + Vector 94 Occ=0.000000D+00 E= 4.621010D-01 + MO Center= 3.8D-01, 3.1D+00, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.281366 1 Li pz 32 1.286683 2 H s - 7 1.182653 1 Li px 52 -1.086889 4 H s - 33 0.906984 2 H s 13 0.795001 1 Li pz - 11 -0.781292 1 Li px 131 -0.728167 7 Li s - 73 0.672993 5 Li s 127 -0.635020 7 Li s + 52 -2.270431 4 H s 32 2.220070 2 H s + 9 -2.096452 1 Li pz 7 1.962898 1 Li px + 127 -1.703217 7 Li s 69 1.694394 5 Li s + 13 1.582186 1 Li pz 11 -1.554029 1 Li px + 33 1.537315 2 H s 53 -1.431909 4 H s - Vector 95 Occ=0.000000D+00 E= 4.690063D-01 - MO Center= -7.9D-01, -1.3D+00, -8.4D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.706320D-01 + MO Center= -5.7D-01, -1.5D-01, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.101191 7 Li s 73 6.913155 5 Li s - 33 -5.234857 2 H s 32 -5.180354 2 H s - 127 5.151598 7 Li s 52 4.863658 4 H s - 69 -4.851926 5 Li s 53 4.575719 4 H s - 7 -4.112595 1 Li px 9 3.996177 1 Li pz + 73 7.072474 5 Li s 131 -6.981939 7 Li s + 33 -5.032345 2 H s 53 4.751758 4 H s + 69 -4.738830 5 Li s 127 4.724617 7 Li s + 52 4.694774 4 H s 32 -4.670585 2 H s + 9 3.859329 1 Li pz 7 -3.561412 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.875138D-01 - MO Center= -4.6D-01, -6.6D-01, -4.1D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.902852D-01 + MO Center= -6.1D-01, -1.4D+00, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.488144 1 Li dzz 24 3.333001 1 Li dxx - 9 2.674624 1 Li pz 97 2.650158 6 Li pz - 95 2.228582 6 Li px 7 2.066859 1 Li px - 117 -2.009235 6 Li dzz 6 -1.961003 1 Li s - 102 1.924465 6 Li s 112 -1.859788 6 Li dxx + 24 3.696293 1 Li dxx 29 3.694748 1 Li dzz + 7 3.066048 1 Li px 9 2.901093 1 Li pz + 95 2.852211 6 Li px 97 2.598685 6 Li pz + 112 -2.352934 6 Li dxx 117 -2.229342 6 Li dzz + 102 2.188417 6 Li s 114 -2.148777 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.059851D-01 - MO Center= 6.0D-01, 2.7D+00, 6.3D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.956501D-01 + MO Center= 7.3D-01, 3.6D+00, 7.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.655909 6 Li s 53 -4.997756 4 H s - 33 -4.899017 2 H s 94 2.225082 6 Li s - 99 -1.806709 6 Li px 101 -1.762005 6 Li pz - 10 -1.706684 1 Li s 124 1.550050 7 Li px - 68 1.521010 5 Li pz 141 1.399463 7 Li dxx + 98 4.401160 6 Li s 33 -3.412946 2 H s + 53 -3.347940 4 H s 94 1.669094 6 Li s + 102 -1.285515 6 Li s 14 1.227556 1 Li s + 99 -1.164400 6 Li px 6 1.157506 1 Li s + 101 -1.153064 6 Li pz 124 0.993332 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.224829D-01 + MO Center= -3.3D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.381969 5 Li s 131 -3.385347 7 Li s + 65 2.485799 5 Li s 124 2.443709 7 Li px + 141 2.376049 7 Li dxx 88 -2.350394 5 Li dzz + 68 -2.333577 5 Li pz 123 -2.300992 7 Li s + 9 -2.160385 1 Li pz 7 2.080617 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.301520D-01 + MO Center= 2.9D-01, 6.5D-01, 3.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.223104 4 H s 33 7.090276 2 H s + 98 -5.372070 6 Li s 52 4.619016 4 H s + 32 4.440890 2 H s 112 -2.817756 6 Li dxx + 117 -2.831280 6 Li dzz 97 2.635451 6 Li pz + 95 2.583641 6 Li px 29 -2.302182 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.361761D-01 + MO Center= 5.3D-01, 2.7D+00, 5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.337321 6 Li s 53 4.878552 4 H s + 33 4.811001 2 H s 14 -4.411087 1 Li s + 52 3.281791 4 H s 149 3.224617 8 H s + 32 3.170008 2 H s 42 -3.036849 3 H s + 98 -2.645927 6 Li s 150 -2.611440 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.131312D-01 + MO Center= 1.9D-01, -1.4D+00, -8.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.352753 4 H s 32 8.928525 2 H s + 97 -3.748652 6 Li pz 95 3.492212 6 Li px + 33 3.248194 2 H s 65 3.257530 5 Li s + 123 -3.221369 7 Li s 68 3.112024 5 Li pz + 53 -3.024017 4 H s 124 -2.813782 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.312098D-01 + MO Center= -5.2D-02, -1.5D+00, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.699085 2 H s 52 7.866166 4 H s + 94 -5.862249 6 Li s 124 -3.563436 7 Li px + 68 -3.410956 5 Li pz 6 -3.301357 1 Li s + 33 3.205947 2 H s 95 3.090921 6 Li px + 123 -2.939906 7 Li s 97 2.862853 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.620742D-01 + MO Center= -4.9D-02, -1.3D+00, -7.2D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.071942 2 H s 38 0.833180 2 H py + 52 -0.834232 4 H s 58 -0.811841 4 H py + 73 0.455589 5 Li s 123 -0.427509 7 Li s + 131 -0.419189 7 Li s 95 0.398605 6 Li px + 113 0.398210 6 Li dxy 116 -0.393292 6 Li dyz + + Vector 104 Occ=0.000000D+00 E= 6.951991D-01 + MO Center= 6.8D-03, -1.3D+00, -7.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.850211 4 H py 38 0.828295 2 H py + 32 0.652142 2 H s 14 -0.596341 1 Li s + 52 0.574857 4 H s 94 -0.549070 6 Li s + 102 0.529293 6 Li s 87 -0.476409 5 Li dyz + 142 -0.459593 7 Li dxy 116 0.354903 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.576055D-01 + MO Center= -4.2D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.345511 2 H s 52 -2.962360 4 H s + 9 -1.717211 1 Li pz 7 1.692484 1 Li px + 24 1.441554 1 Li dxx 29 -1.340712 1 Li dzz + 33 1.141103 2 H s 95 1.108893 6 Li px + 97 -0.942595 6 Li pz 57 0.870354 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.019154D-01 + MO Center= 1.9D-01, -1.4D+00, 7.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.171050 2 H s 95 1.063226 6 Li px + 32 1.045618 2 H s 117 1.034668 6 Li dzz + 97 -1.027565 6 Li pz 112 -1.021692 6 Li dxx + 53 -1.004312 4 H s 65 -0.969837 5 Li s + 52 -0.940871 4 H s 123 0.838253 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.164284D-01 + MO Center= -2.3D-01, -1.2D+00, -2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.370629 4 H s 32 -2.318462 2 H s + 6 2.172454 1 Li s 33 1.821477 2 H s + 53 1.753175 4 H s 102 1.702971 6 Li s + 98 -1.585743 6 Li s 14 -1.408536 1 Li s + 7 1.268765 1 Li px 9 1.220678 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.309153D-01 + MO Center= 7.7D-01, 4.4D+00, 7.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.286541 6 Li s 98 -1.331530 6 Li s + 33 1.094401 2 H s 53 1.099793 4 H s + 131 -0.943446 7 Li s 73 -0.874282 5 Li s + 148 -0.745775 8 H s 41 -0.730827 3 H s + 42 0.665710 3 H s 47 0.647870 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.528117D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845768 3 H px 49 -0.849296 3 H pz + 154 -0.845971 8 H px 156 0.849231 8 H pz + 33 0.266770 2 H s 32 0.241636 2 H s + 53 -0.242281 4 H s 52 -0.227251 4 H s + 73 -0.177499 5 Li s 131 0.171626 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.535734D-01 + MO Center= 8.0D-01, 4.5D+00, 8.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183824 3 H py 155 -1.186460 8 H py + 102 -0.424679 6 Li s 94 -0.382735 6 Li s + 73 0.332885 5 Li s 131 0.333671 7 Li s + 32 0.268408 2 H s 52 0.255295 4 H s + 14 -0.247729 1 Li s 10 0.197550 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.763814D-01 + MO Center= -2.1D-01, -1.3D+00, -1.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.920752 7 Li s 65 1.826930 5 Li s + 127 1.140902 7 Li s 53 -1.046352 4 H s + 33 -1.037628 2 H s 69 1.039294 5 Li s + 98 -0.987310 6 Li s 94 -0.938356 6 Li s + 115 0.932941 6 Li dyy 144 -0.763802 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068239D+00 + MO Center= -7.1D-01, -1.4D+00, -5.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.968500 7 Li dyz 78 0.931360 5 Li dxy + 136 -0.892267 7 Li dxy 81 0.858761 5 Li dyz + 145 0.434936 7 Li dyz 84 -0.414323 5 Li dxy + 142 0.348045 7 Li dxy 87 -0.333549 5 Li dyz + 110 -0.306017 6 Li dyz 107 0.296101 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074112D+00 + MO Center= -5.9D-01, -1.4D+00, -7.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.044975 5 Li dxy 139 1.026977 7 Li dyz + 81 0.860128 5 Li dyz 136 0.812448 7 Li dxy + 102 0.676245 6 Li s 84 -0.486340 5 Li dxy + 145 -0.482854 7 Li dyz 14 -0.396878 1 Li s + 87 -0.344819 5 Li dyz 33 -0.333239 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.080281D+00 + MO Center= -9.7D-01, -1.4D+00, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808406 1 Li s 138 -0.694582 7 Li dyy + 80 -0.620958 5 Li dyy 140 0.599051 7 Li dzz + 77 0.564725 5 Li dxx 14 -0.556309 1 Li s + 137 0.557134 7 Li dxz 73 0.540795 5 Li s + 53 0.486973 4 H s 79 0.464266 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084706D+00 + MO Center= -4.7D-01, -1.4D+00, -9.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.806154 5 Li s 131 -1.811130 7 Li s + 33 -0.929489 2 H s 17 0.831369 1 Li pz + 15 -0.817605 1 Li px 79 -0.749235 5 Li dxz + 137 0.689983 7 Li dxz 80 0.682257 5 Li dyy + 53 0.625983 4 H s 138 -0.619974 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.096526D+00 + MO Center= -5.9D-02, -1.4D+00, -1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.060720 5 Li dxy 81 -0.993926 5 Li dyz + 139 -0.827296 7 Li dyz 136 0.782528 7 Li dxy + 84 -0.589698 5 Li dxy 87 0.472991 5 Li dyz + 145 0.463456 7 Li dyz 110 0.434421 6 Li dyz + 142 -0.365752 7 Li dxy 33 -0.343307 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.098808D+00 + MO Center= -1.1D+00, -1.4D+00, -9.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.100873 7 Li dxy 139 -1.002810 7 Li dyz + 81 0.883280 5 Li dyz 78 -0.782828 5 Li dxy + 145 0.533693 7 Li dyz 142 -0.527241 7 Li dxy + 87 -0.426127 5 Li dyz 84 0.410640 5 Li dxy + 33 -0.397542 2 H s 107 -0.364144 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113577D+00 + MO Center= -7.6D-01, -1.5D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.936112 1 Li s 14 -3.768142 1 Li s + 10 2.207507 1 Li s 131 1.393918 7 Li s + 27 -1.337246 1 Li dyy 73 1.329103 5 Li s + 123 -1.308567 7 Li s 137 -1.075978 7 Li dxz + 79 -1.062497 5 Li dxz 102 1.030919 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121859D+00 + MO Center= 6.1D-01, -1.3D+00, 7.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.457993 6 Li s 53 -3.008348 4 H s + 65 2.773345 5 Li s 98 2.204649 6 Li s + 102 -1.875057 6 Li s 123 1.844648 7 Li s + 33 -1.787844 2 H s 52 -1.544476 4 H s + 115 -1.323658 6 Li dyy 6 -1.184056 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125159D+00 + MO Center= -3.3D-01, -1.4D+00, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.905737 2 H s 123 -3.687049 7 Li s + 53 -3.342313 4 H s 65 3.145399 5 Li s + 32 2.406818 2 H s 52 -2.075832 4 H s + 127 -1.917696 7 Li s 69 1.884969 5 Li s + 95 1.363992 6 Li px 97 -1.225712 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138160D+00 + MO Center= 7.9D-01, -1.3D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.333680 6 Li dxy 110 1.278170 6 Li dyz + 113 -0.798207 6 Li dxy 116 -0.769097 6 Li dyz + 102 0.762581 6 Li s 81 0.437289 5 Li dyz + 136 0.430640 7 Li dxy 131 -0.387999 7 Li s + 73 -0.382830 5 Li s 142 -0.318079 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151408D+00 + MO Center= 6.6D-01, -1.3D+00, 6.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.277329 6 Li dyz 107 1.236732 6 Li dxy + 113 -0.674368 6 Li dxy 116 0.631581 6 Li dyz + 81 -0.565099 5 Li dyz 136 0.530077 7 Li dxy + 22 0.415700 1 Li dyz 87 0.413028 5 Li dyz + 142 -0.377751 7 Li dxy 53 -0.331581 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.152286D+00 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.390273 1 Li dxy 22 1.315165 1 Li dyz + 25 -0.820354 1 Li dxy 28 -0.791261 1 Li dyz + 14 -0.371895 1 Li s 116 -0.337123 6 Li dyz + 102 0.328249 6 Li s 33 -0.274465 2 H s + 20 -0.228966 1 Li dxz 110 0.224119 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.161111D+00 + MO Center= -7.9D-01, -1.5D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.923074 5 Li s 131 -1.782802 7 Li s + 69 -1.622507 5 Li s 127 1.571221 7 Li s + 123 1.328696 7 Li s 65 -1.281490 5 Li s + 13 -1.105427 1 Li pz 85 1.073625 5 Li dxz + 11 1.052663 1 Li px 7 1.033714 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171310D+00 + MO Center= 2.5D-01, -1.4D+00, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.905205 1 Li s 94 1.670640 6 Li s + 108 1.612846 6 Li dxz 14 -1.198688 1 Li s + 114 -1.106934 6 Li dxz 112 -0.930558 6 Li dxx + 117 -0.918312 6 Li dzz 21 -0.879517 1 Li dyy + 10 -0.775043 1 Li s 24 -0.767670 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.186448D+00 + MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.856297 6 Li s 6 -4.485636 1 Li s + 14 2.534077 1 Li s 102 -1.797533 6 Li s + 115 -1.780380 6 Li dyy 10 -1.684672 1 Li s + 27 1.672927 1 Li dyy 112 -1.364784 6 Li dxx + 117 -1.362570 6 Li dzz 98 1.298891 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194186D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.410427 1 Li dyz 19 1.395446 1 Li dxy + 28 0.951178 1 Li dyz 25 -0.941961 1 Li dxy + 145 0.367079 7 Li dyz 84 -0.361186 5 Li dxy + 87 0.232306 5 Li dyz 142 -0.227604 7 Li dxy + 107 0.211275 6 Li dxy 67 0.199939 5 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258706D+00 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.001229 5 Li s 131 -1.819148 7 Li s + 17 1.158608 1 Li pz 15 -1.151398 1 Li px + 52 1.018743 4 H s 33 1.011405 2 H s + 23 0.907093 1 Li dzz 18 -0.897817 1 Li dxx + 32 -0.789694 2 H s 53 -0.761496 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304059D+00 + MO Center= -7.4D-01, -1.5D+00, -7.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.344886 5 Li s 123 6.206927 7 Li s + 14 4.201819 1 Li s 94 -2.982161 6 Li s + 131 -1.994240 7 Li s 73 -1.913933 5 Li s + 86 -1.790428 5 Li dyy 144 -1.732629 7 Li dyy + 26 1.715171 1 Li dxz 83 -1.630215 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343725D+00 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.544863 3 H s 148 -6.543808 8 H s + 47 2.844925 3 H px 49 2.837417 3 H pz + 154 2.846257 8 H px 156 2.838774 8 H pz + 14 1.074072 1 Li s 149 -1.048841 8 H s + 42 1.043620 3 H s 102 -0.976430 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.388685D+00 + MO Center= -3.2D-01, -1.4D+00, -6.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.517450 5 Li s 123 4.571769 7 Li s + 6 2.412004 1 Li s 83 -2.273299 5 Li dxx + 98 -2.237550 6 Li s 88 -2.111981 5 Li dzz + 86 -2.097810 5 Li dyy 146 -1.917144 7 Li dzz + 53 1.797441 4 H s 141 -1.762145 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.421629D+00 + MO Center= -4.6D-01, -1.4D+00, -1.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.196905 7 Li s 65 -10.675604 5 Li s + 141 -4.501109 7 Li dxx 146 -4.410690 7 Li dzz + 144 -4.168148 7 Li dyy 88 3.955901 5 Li dzz + 83 3.843018 5 Li dxx 86 3.626282 5 Li dyy + 33 2.459291 2 H s 135 -2.412240 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470616D+00 + MO Center= -4.5D-01, -1.4D+00, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.688080 5 Li s 123 12.463180 7 Li s + 88 -5.478337 5 Li dzz 141 -5.009027 7 Li dxx + 83 -4.726618 5 Li dxx 86 -4.625678 5 Li dyy + 146 -4.312877 7 Li dzz 144 -4.230940 7 Li dyy + 53 4.049521 4 H s 33 3.971395 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.502430D+00 + MO Center= -3.9D-01, -1.4D+00, -1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.367598 7 Li s 65 10.893689 5 Li s + 141 4.169776 7 Li dxx 88 -3.997786 5 Li dzz + 146 3.799733 7 Li dzz 83 -3.626349 5 Li dxx + 144 3.628779 7 Li dyy 86 -3.484708 5 Li dyy + 138 2.131990 7 Li dyy 80 -2.031583 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.528188D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.198476 6 Li s 6 11.112575 1 Li s + 112 -7.096347 6 Li dxx 117 -7.094743 6 Li dzz + 115 -6.444207 6 Li dyy 29 -4.005113 1 Li dzz + 24 -3.965260 1 Li dxx 27 -3.694023 1 Li dyy + 109 -3.621581 6 Li dyy 90 -3.477465 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585100D+00 + MO Center= -5.5D-01, -1.5D+00, -5.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.781406 1 Li s 94 -10.675006 6 Li s + 24 -7.508231 1 Li dxx 29 -7.524966 1 Li dzz + 27 -6.368232 1 Li dyy 112 4.541346 6 Li dxx + 117 4.557145 6 Li dzz 21 -3.777177 1 Li dyy + 115 3.768408 6 Li dyy 2 -3.555848 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.248078D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.838225 6 Li s 41 -1.435133 3 H s + 148 -1.420224 8 H s 131 -1.379411 7 Li s + 73 -1.295410 5 Li s 33 1.139268 2 H s + 40 1.123610 3 H s 147 1.121496 8 H s + 53 1.113378 4 H s 42 1.040314 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368424D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707073 3 H s 148 -3.708709 8 H s + 102 2.278276 6 Li s 42 -1.972272 3 H s + 149 1.981125 8 H s 14 -1.721619 1 Li s + 150 -1.381559 8 H s 43 1.341571 3 H s + 40 -1.096684 3 H s 147 1.098827 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420269D+00 + MO Center= 2.4D-01, -1.4D+00, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.391003 4 H s 32 4.430003 2 H s + 51 -2.428875 4 H s 31 -1.981872 2 H s + 68 -1.782990 5 Li pz 97 1.466035 6 Li pz + 124 -1.462122 7 Li px 53 1.402350 4 H s + 117 -1.351066 6 Li dzz 50 1.306097 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.436745D+00 + MO Center= -2.3D-01, -1.4D+00, 2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.449039 2 H s 52 -4.318532 4 H s + 31 -2.392773 2 H s 51 1.913651 4 H s + 95 1.768693 6 Li px 33 1.604396 2 H s + 124 -1.603869 7 Li px 97 -1.484717 6 Li pz + 30 1.301088 2 H s 68 1.251802 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237900D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.933679 6 Li s 41 -0.560414 3 H s + 148 -0.549055 8 H s 44 -0.517801 3 H px + 151 0.519517 8 H px 46 -0.516438 3 H pz + 153 0.518158 8 H pz 98 -0.432039 6 Li s + 131 -0.430096 7 Li s 73 -0.410133 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543411D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.821815 7 Li s 73 0.809691 5 Li s + 44 0.591042 3 H px 46 -0.593120 3 H pz + 151 0.587019 8 H px 153 -0.589019 8 H pz + 17 0.296144 1 Li pz 15 -0.290423 1 Li px + 47 -0.284283 3 H px 49 0.285318 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563368D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.361823 6 Li s 33 -1.115621 2 H s + 53 -1.091246 4 H s 45 -0.829222 3 H py + 152 -0.831290 8 H py 48 0.408314 3 H py + 155 0.407215 8 H py 99 -0.334568 6 Li px + 101 -0.333513 6 Li pz 14 0.307472 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696506D+00 + MO Center= 5.1D-03, -1.4D+00, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877986 2 H py 55 -0.878852 4 H py + 38 -0.552777 2 H py 58 0.551406 4 H py + 116 0.127863 6 Li dyz 32 -0.126067 2 H s + 113 -0.126519 6 Li dxy 52 0.111424 4 H s + 33 -0.110672 2 H s 87 -0.104583 5 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.720513D+00 + MO Center= 1.8D-03, -1.4D+00, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883235 2 H py 55 0.881263 4 H py + 38 -0.571774 2 H py 58 -0.568564 4 H py + 96 0.138859 6 Li py 87 0.137696 5 Li dyz + 142 0.135346 7 Li dxy 32 -0.115208 2 H s + 102 -0.114558 6 Li s 14 0.101705 1 Li s + + Vector 146 Occ=0.000000D+00 E= 3.818425D+00 + MO Center= 2.5D-01, -1.4D+00, -3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.459387 1 Li s 54 -0.945496 4 H px + 57 0.708386 4 H px 36 -0.697197 2 H pz + 7 0.666299 1 Li px 52 -0.633032 4 H s + 10 -0.599825 1 Li s 39 0.523027 2 H pz + 9 0.478850 1 Li pz 102 0.480230 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.832331D+00 + MO Center= -2.9D-01, -1.4D+00, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.001062 2 H pz 131 0.935584 7 Li s + 73 -0.905347 5 Li s 54 -0.778133 4 H px + 32 0.763771 2 H s 39 -0.760924 2 H pz + 9 -0.698537 1 Li pz 52 -0.660206 4 H s + 57 0.589264 4 H px 17 -0.551483 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.849166D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642829 8 H px 153 0.645543 8 H pz + 44 0.639259 3 H px 46 -0.641897 3 H pz + 156 -0.468294 8 H pz 47 -0.464787 3 H px + 49 0.466696 3 H pz 154 0.466314 8 H px + 73 0.080657 5 Li s 131 -0.078374 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849895D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902755 3 H py 152 -0.899696 8 H py + 48 -0.656897 3 H py 155 0.653780 8 H py + 102 0.199168 6 Li s 131 -0.148846 7 Li s + 73 -0.139286 5 Li s 10 -0.094624 1 Li s + 14 0.092505 1 Li s 151 0.086609 8 H px + + Vector 150 Occ=0.000000D+00 E= 3.988817D+00 + MO Center= 5.4D-01, -1.4D+00, -5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.486062 5 Li s 56 -1.104056 4 H pz + 59 0.998962 4 H pz 94 -0.781488 6 Li s + 123 -0.780021 7 Li s 34 0.659670 2 H px + 37 -0.601513 2 H px 86 -0.444338 5 Li dyy + 131 0.423934 7 Li s 73 -0.393908 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.999891D+00 + MO Center= -5.1D-01, -1.4D+00, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.744069 6 Li s 123 -1.557348 7 Li s + 34 1.030409 2 H px 37 -0.944895 2 H px + 65 -0.908714 5 Li s 115 -0.762035 6 Li dyy + 117 -0.627438 6 Li dzz 6 0.583426 1 Li s + 112 -0.537481 6 Li dxx 56 0.533018 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.302644D+00 + MO Center= -3.6D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.037297 7 Li s 94 2.999403 6 Li s + 65 2.918028 5 Li s 6 -1.362869 1 Li s + 33 -0.994065 2 H s 53 -0.958441 4 H s + 118 -0.932190 7 Li s 60 -0.889633 5 Li s + 89 -0.856251 6 Li s 32 -0.727070 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319534D+00 + MO Center= -6.5D-01, -1.4D+00, -7.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.268704 5 Li s 123 -3.190141 7 Li s + 60 -1.153763 5 Li s 118 1.130347 7 Li s + 61 0.931216 5 Li s 119 -0.913982 7 Li s + 73 0.872323 5 Li s 131 -0.861903 7 Li s + 86 -0.817641 5 Li dyy 83 -0.813090 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.358461D+00 + MO Center= -7.7D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.346656 1 Li s 65 1.396480 5 Li s + 123 1.335193 7 Li s 1 -1.284053 1 Li s + 2 1.070250 1 Li s 102 -1.016554 6 Li s + 27 -0.838424 1 Li dyy 98 0.821680 6 Li s + 18 -0.769124 1 Li dxx 23 -0.771184 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421255D+00 + MO Center= 1.8D-01, -1.4D+00, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.746688 6 Li s 6 2.516405 1 Li s + 89 -1.230162 6 Li s 90 1.101602 6 Li s + 1 -0.829123 1 Li s 106 -0.734517 6 Li dxx + 111 -0.728355 6 Li dzz 102 0.685560 6 Li s + 27 -0.656797 1 Li dyy 115 -0.654462 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.040840D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.646908 3 H s 148 -1.648020 8 H s + 47 0.935658 3 H px 49 0.933200 3 H pz + 154 0.935016 8 H px 156 0.932542 8 H pz + 44 -0.821955 3 H px 46 -0.819797 3 H pz + 151 -0.821167 8 H px 153 -0.818992 8 H pz alpha - beta orbital overlaps @@ -221524,77 +340351,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.749 0.884 0.717 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.752 0.892 0.721 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.960 0.766 0.897 0.989 0.960 0.947 0.893 0.833 0.819 0.772 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.975 0.742 0.896 0.989 0.923 0.895 0.893 0.770 0.742 0.580 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 24 29 32 - overlap 0.657 0.677 0.620 0.707 0.640 0.953 0.714 0.577 0.785 0.585 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.686 0.716 0.551 0.714 0.811 0.987 0.920 0.593 0.692 0.558 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.897 0.707 0.942 0.624 0.851 0.831 0.787 0.911 0.846 0.956 + beta 29 34 33 36 35 38 39 32 37 40 + overlap 0.649 0.793 0.890 0.844 0.804 0.701 0.788 0.791 0.722 0.952 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.900 0.944 0.906 0.815 0.825 0.873 0.810 0.824 0.943 0.679 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.903 0.918 0.848 0.847 0.817 0.771 0.966 0.831 0.968 0.812 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 54 56 55 57 59 58 60 - overlap 0.754 0.783 0.796 0.711 0.694 0.946 0.891 0.683 0.970 0.723 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.849 0.895 0.910 0.687 0.721 0.963 0.764 0.974 0.957 0.744 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.972 0.969 0.957 0.970 0.947 0.974 0.993 0.995 0.954 0.950 + overlap 0.965 0.953 0.957 0.964 0.945 0.973 0.993 0.995 0.941 0.935 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 80 - overlap 0.980 0.818 0.811 0.992 0.960 0.961 0.912 0.950 0.951 0.905 + overlap 0.984 0.809 0.802 0.995 0.702 0.956 0.678 0.975 0.951 0.897 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 81 85 84 82 87 88 89 86 91 - overlap 0.516 0.638 0.905 0.738 0.610 0.878 0.980 0.749 0.910 0.855 + beta 82 81 85 83 84 87 88 89 86 91 + overlap 0.829 0.768 0.903 0.959 0.703 0.822 0.982 0.808 0.992 0.821 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.992 0.892 0.940 0.995 0.995 0.991 0.993 0.986 0.872 0.861 + overlap 0.993 0.833 0.817 0.988 0.988 0.992 0.993 0.882 0.982 0.881 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.741 0.742 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.991 0.993 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.956 0.859 0.871 0.882 0.650 0.822 0.847 0.741 0.883 + overlap 0.995 0.964 0.872 0.880 0.897 0.662 0.853 0.905 0.820 0.885 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.733 0.763 0.817 0.951 0.953 0.789 0.996 0.996 0.982 1.000 + overlap 0.775 0.757 0.841 0.962 0.978 0.769 0.996 0.996 0.972 0.990 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.931 0.877 0.939 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.932 0.926 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -221609,13 +340436,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60522829 y = -1.98924198 z = -0.60786086 + x = -0.56650837 y = -1.97575485 z = -0.56446358 moments of inertia (a.u.) ------------------ - 618.443684579150 -85.298856617077 217.079789598630 - -85.298856617077 725.553619384158 -84.423046377199 - 217.079789598630 -84.423046377199 612.517182046416 + 620.911970596562 -58.534230577031 212.165741647641 + -58.534230577031 736.504171348515 -57.301519235511 + 212.165741647641 -57.301519235511 608.346858036570 Multipole analysis of the density --------------------------------- @@ -221624,18 +340451,78 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.312390 4.947839 1.799659 -6.435109 - 1 0 1 0 -2.091964 11.058099 7.210927 -20.360991 - 1 0 0 1 0.193367 4.820343 1.830969 -6.457945 + 1 1 0 0 0.351341 4.761094 1.611678 -6.021430 + 1 0 1 0 -2.485423 10.356514 7.374958 -20.216896 + 1 0 0 1 0.386122 4.755567 1.624848 -5.994293 - 2 2 0 0 3.573957 -95.466940 -68.469904 167.510801 - 2 1 1 0 0.264476 -40.986002 -28.881690 70.132168 - 2 1 0 1 -17.944446 36.387965 34.633764 -88.966174 - 2 0 2 0 -11.222090 -141.464455 -120.603692 250.846057 - 2 0 1 1 0.637973 -40.514320 -28.980945 70.133238 - 2 0 0 2 4.548751 -96.129586 -69.862348 170.540685 + 2 2 0 0 3.816952 -95.138764 -68.294837 167.250553 + 2 1 1 0 -0.410295 -32.748374 -23.304886 55.642965 + 2 1 0 1 -17.765089 35.876909 34.656191 -88.298189 + 2 0 2 0 -9.996959 -138.941313 -124.007355 252.951709 + 2 0 1 1 -0.614298 -32.696615 -23.355440 55.437757 + 2 0 0 2 4.870725 -97.586137 -70.273629 172.730491 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -221651,26 +340538,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.128477 -3.485703 -2.078386 -0.000041 0.000029 0.000191 - 2 h -2.157550 -2.407441 2.021796 0.000192 -0.000110 -0.000198 - 3 h 1.191477 8.287397 1.221608 -0.000133 -0.000130 -0.000138 - 4 h 1.980648 -2.369763 -2.243954 -0.000104 0.000043 -0.000021 - 5 li 3.053299 -2.955443 -5.911425 0.000101 -0.000022 -0.000135 - 6 li 1.675592 -1.439193 1.638817 -0.000072 -0.000004 0.000150 - 7 li -5.841350 -2.971191 3.094660 -0.000077 0.000057 0.000011 - 8 h 2.273125 8.683404 2.311610 0.000136 0.000138 0.000140 + 1 li -2.157486 -2.956482 -2.149920 -0.000072 0.000038 0.000211 + 2 h -2.097748 -2.651046 2.080962 0.000004 -0.000094 -0.000262 + 3 h 0.977254 8.598427 1.012955 0.000253 0.000037 0.000251 + 4 h 2.112025 -2.623271 -2.136782 0.000194 -0.000047 -0.000191 + 5 li 3.060374 -2.720341 -5.890993 0.000032 0.000018 -0.000165 + 6 li 1.855932 -2.353261 1.852387 -0.000326 0.000013 0.000352 + 7 li -5.792917 -2.749398 3.164016 0.000175 0.000050 0.000062 + 8 h 2.089330 8.797441 2.122100 -0.000259 -0.000015 -0.000258 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.24 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.24 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -29.70897219 -1.8D-05 0.00020 0.00011 0.06202 0.16084 3272.2 +@ 50 -29.70892164 -8.8D-06 0.00035 0.00018 0.03676 0.08376 234.5 ok ok @@ -221705,9 +340592,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -221731,7 +340618,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -221743,1957 +340630,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3203.6 - Time prior to 1st pass: 3203.6 + Time after variat. SCF: 234.7 + Time prior to 1st pass: 234.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089726034 -4.53D+01 6.24D-05 3.18D-06 3207.2 - 3.28D-05 3.31D-06 - d= 0,ls=0.0,diis 2 -29.7089751834 -2.58D-06 6.42D-05 5.27D-07 3210.7 - 1.61D-05 3.27D-07 - d= 0,ls=0.0,diis 3 -29.7089748324 3.51D-07 5.59D-05 4.51D-07 3214.2 - 6.18D-06 2.44D-07 - d= 0,ls=0.0,diis 4 -29.7089734471 1.39D-06 3.72D-05 8.30D-07 3217.7 - 3.21D-06 2.71D-07 - d= 0,ls=0.0,diis 5 -29.7089759506 -2.50D-06 5.31D-06 1.44D-08 3221.2 - 1.19D-06 5.38D-09 - d= 0,ls=0.0,diis 6 -29.7089759839 -3.33D-08 2.98D-06 1.18D-09 3224.7 - 5.35D-07 4.51D-10 + d= 0,ls=0.0,diis 1 -29.7089225229 -4.52D+01 5.71D-05 2.27D-06 234.9 + 2.05D-05 2.32D-06 + d= 0,ls=0.0,diis 2 -29.7089247823 -2.26D-06 5.44D-05 3.50D-07 235.1 + 8.01D-06 2.33D-07 + d= 0,ls=0.0,diis 3 -29.7089244358 3.47D-07 5.04D-05 3.26D-07 235.3 + 4.70D-06 1.48D-07 + d= 0,ls=0.0,diis 4 -29.7089230757 1.36D-06 3.35D-05 7.34D-07 235.5 + 2.88D-06 2.37D-07 + d= 0,ls=0.0,diis 5 -29.7089252875 -2.21D-06 4.61D-06 9.10D-09 235.8 + 9.58D-07 3.49D-09 + d= 0,ls=0.0,diis 6 -29.7089253074 -1.98D-08 2.56D-06 1.54D-09 236.0 + 4.70D-07 8.49D-10 - Total DFT energy = -29.708975983918 - One electron energy = -69.950792452131 - Coulomb energy = 30.499342466204 - Exchange-Corr. energy = -5.830146933988 - Nuclear repulsion energy = 15.572620935997 + Total DFT energy = -29.708925307358 + One electron energy = -69.842728325519 + Coulomb energy = 30.449841319249 + Exchange-Corr. energy = -5.829936781549 + Nuclear repulsion energy = 15.513898480459 - Numeric. integr. density = 15.000000807107 + Numeric. integr. density = 14.999998946768 - Total iterative time = 21.1s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782360D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782091D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587475 5 Li s 61 0.434796 5 Li s + 118 0.587463 7 Li s 119 0.434911 7 Li s + 123 0.087598 7 Li s 131 -0.062478 7 Li s + 33 0.052008 2 H s 141 -0.043860 7 Li dxx + 146 -0.038992 7 Li dzz 144 -0.036610 7 Li dyy + 98 -0.027764 6 Li s 32 0.025909 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780876D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781298D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587475 7 Li s 119 0.434975 7 Li s + 60 0.587467 5 Li s 61 0.434990 5 Li s + 65 0.087386 5 Li s 73 -0.061072 5 Li s + 53 0.049905 4 H s 88 -0.043948 5 Li dzz + 83 -0.038765 5 Li dxx 86 -0.036361 5 Li dyy + 98 -0.027458 6 Li s 52 0.025960 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772285D+00 - MO Center= 8.8D-01, -7.6D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772377D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587485 6 Li s 90 0.434274 6 Li s + 89 0.587487 6 Li s 90 0.434242 6 Li s + 94 0.074569 6 Li s 33 0.046582 2 H s + 53 0.044889 4 H s 112 -0.044956 6 Li dxx + 117 -0.044952 6 Li dzz 115 -0.037069 6 Li dyy + 102 -0.032928 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751759D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751937D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588282 1 Li s 2 0.429671 1 Li s + 1 0.588282 1 Li s 2 0.429685 1 Li s + 6 0.118060 1 Li s 29 -0.054192 1 Li dzz + 24 -0.053895 1 Li dxx 27 -0.045392 1 Li dyy + 14 -0.036079 1 Li s 98 -0.026332 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.419869D-01 - MO Center= 9.2D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.368163D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246366 3 H s 148 0.247041 8 H s - 102 0.215241 6 Li s 42 0.200152 3 H s - 40 0.182446 3 H s 147 0.181791 8 H s - 149 0.178478 8 H s + 41 0.247041 3 H s 148 0.247470 8 H s + 42 0.192578 3 H s 40 0.182231 3 H s + 147 0.181906 8 H s 149 0.182693 8 H s + 102 0.141665 6 Li s 73 -0.066685 5 Li s + 131 -0.065295 7 Li s 98 0.053710 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.920038D-01 - MO Center= -1.0D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.920200D-01 + MO Center= -1.5D-01, -1.4D+00, 1.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314245 2 H s 52 0.310183 4 H s - 94 0.234872 6 Li s 6 0.188393 1 Li s - 31 0.166061 2 H s 51 0.166308 4 H s + 32 0.324951 2 H s 52 0.297439 4 H s + 94 0.232243 6 Li s 6 0.189333 1 Li s + 31 0.173949 2 H s 51 0.158415 4 H s + 102 -0.121475 6 Li s 30 0.119146 2 H s + 50 0.108893 4 H s 123 0.100187 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.652883D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652975D-01 + MO Center= 1.5D-02, -1.4D+00, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330084 2 H s 52 -0.326791 4 H s - 31 0.186262 2 H s 51 -0.185856 4 H s - 131 -0.158065 7 Li s 73 0.151790 5 Li s + 52 -0.338503 4 H s 32 0.313557 2 H s + 51 -0.192436 4 H s 31 0.179649 2 H s + 73 0.156565 5 Li s 131 -0.156800 7 Li s + 65 -0.149084 5 Li s 123 0.141591 7 Li s + 50 -0.126684 4 H s 30 0.117786 2 H s - Vector 8 Occ=1.000000D+00 E=-1.611812D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.611970D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.288191 6 Li s 10 -0.260238 1 Li s - 123 -0.231468 7 Li s 65 -0.229800 5 Li s - 6 -0.225821 1 Li s 69 -0.219240 5 Li s - 127 -0.215092 7 Li s 98 0.167294 6 Li s + 102 -0.278954 6 Li s 10 0.256215 1 Li s + 123 0.232569 7 Li s 65 0.229641 5 Li s + 6 0.226064 1 Li s 127 0.222748 7 Li s + 69 0.213021 5 Li s 98 -0.163235 6 Li s + 7 -0.156258 1 Li px 9 -0.154070 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471318D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471543D-01 + MO Center= -1.5D+00, -1.5D+00, -1.2D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.331237 5 Li s 73 0.310162 5 Li s - 123 -0.305167 7 Li s 131 -0.298304 7 Li s - 69 0.238241 5 Li s 127 -0.202445 7 Li s - 68 -0.176969 5 Li pz 124 0.168380 7 Li px - 53 -0.161914 4 H s 13 -0.152402 1 Li pz + 123 -0.328959 7 Li s 65 0.309006 5 Li s + 131 -0.309544 7 Li s 73 0.292060 5 Li s + 127 -0.234803 7 Li s 69 0.208700 5 Li s + 124 0.183506 7 Li px 68 -0.174559 5 Li pz + 33 0.166466 2 H s 53 -0.152093 4 H s - Vector 10 Occ=0.000000D+00 E=-1.322650D-01 - MO Center= 1.6D-01, -1.2D+00, 2.6D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.326079D-01 + MO Center= 3.0D-01, -1.4D+00, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.197122 1 Li s 102 -0.543258 6 Li s - 98 -0.526046 6 Li s 131 -0.426372 7 Li s - 73 -0.410629 5 Li s 127 -0.393901 7 Li s - 10 0.382508 1 Li s 69 -0.371579 5 Li s - 6 0.265465 1 Li s 94 -0.243530 6 Li s + 14 1.206793 1 Li s 102 -0.594126 6 Li s + 98 -0.545956 6 Li s 73 -0.402847 5 Li s + 10 0.394403 1 Li s 131 -0.393776 7 Li s + 69 -0.383384 5 Li s 127 -0.377748 7 Li s + 6 0.257095 1 Li s 94 -0.222696 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208919D-01 - MO Center= -2.4D-01, -1.8D+00, -3.1D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207043D-01 + MO Center= -3.6D-01, -1.9D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.587314 6 Li s 102 0.360953 6 Li s - 53 -0.298323 4 H s 33 -0.275727 2 H s - 100 -0.253950 6 Li py 73 -0.246965 5 Li s - 131 -0.240006 7 Li s 43 -0.174856 3 H s - 8 -0.168603 1 Li py 14 0.161469 1 Li s + 98 0.514562 6 Li s 14 0.331423 1 Li s + 73 -0.291478 5 Li s 33 -0.282231 2 H s + 53 -0.279252 4 H s 102 0.272189 6 Li s + 131 -0.264900 7 Li s 100 -0.260980 6 Li py + 129 -0.164161 7 Li py 125 -0.161333 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.169903D-01 - MO Center= 3.2D-01, -7.0D-01, 4.0D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177903D-01 + MO Center= 5.3D-01, -9.9D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.356284 6 Li s 131 -0.572379 7 Li s - 73 -0.453823 5 Li s 98 0.375853 6 Li s - 94 0.306504 6 Li s 10 0.266882 1 Li s - 53 -0.242836 4 H s 99 0.228595 6 Li px - 33 -0.211801 2 H s 101 0.201005 6 Li pz + 102 1.469106 6 Li s 73 -0.609982 5 Li s + 131 -0.471957 7 Li s 98 0.443315 6 Li s + 33 -0.264444 2 H s 94 0.252644 6 Li s + 14 -0.231065 1 Li s 101 0.227394 6 Li pz + 10 0.219154 1 Li s 53 -0.194526 4 H s - Vector 13 Occ=0.000000D+00 E=-1.139210D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.139831D-01 + MO Center= 2.6D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.634204 7 Li s 73 1.609962 5 Li s - 17 0.704219 1 Li pz 15 -0.689364 1 Li px - 33 0.414164 2 H s 53 -0.380512 4 H s - 70 0.337716 5 Li px 101 -0.332923 6 Li pz - 130 -0.330520 7 Li pz 99 0.311572 6 Li px + 131 -1.651064 7 Li s 73 1.582070 5 Li s + 15 -0.678932 1 Li px 17 0.677105 1 Li pz + 53 -0.427572 4 H s 33 0.378825 2 H s + 130 -0.349269 7 Li pz 70 0.340763 5 Li px + 99 0.333611 6 Li px 101 -0.307426 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.839048D-02 - MO Center= -7.9D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.839546D-02 + MO Center= -7.6D-01, -1.5D+00, -8.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.400379 5 Li py 129 -0.395577 7 Li py - 131 -0.347821 7 Li s 73 0.325503 5 Li s - 67 0.199705 5 Li py 125 -0.198981 7 Li py - 75 0.192783 5 Li py 133 -0.188318 7 Li py - 17 0.163749 1 Li pz 15 -0.162202 1 Li px + 71 0.422596 5 Li py 129 -0.422459 7 Li py + 73 0.378324 5 Li s 131 -0.376319 7 Li s + 133 -0.213978 7 Li py 67 0.210097 5 Li py + 125 -0.209474 7 Li py 75 0.207560 5 Li py + 15 -0.158573 1 Li px 17 0.158532 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.547727D-02 - MO Center= 3.5D-01, -5.4D-01, 2.5D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.650389D-02 + MO Center= 7.7D-01, -1.0D+00, 7.8D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.011435 1 Li s 53 -1.011644 4 H s - 33 -0.967073 2 H s 10 -0.716699 1 Li s - 43 0.674779 3 H s 100 -0.646735 6 Li py - 150 -0.584294 8 H s 98 0.543745 6 Li s - 99 -0.488026 6 Li px 101 -0.483945 6 Li pz + 14 2.152991 1 Li s 102 -1.947424 6 Li s + 100 -0.915747 6 Li py 98 0.803751 6 Li s + 104 -0.668157 6 Li py 33 -0.645234 2 H s + 53 -0.647680 4 H s 43 0.542586 3 H s + 150 -0.503542 8 H s 12 0.419800 1 Li py - Vector 16 Occ=0.000000D+00 E=-8.380380D-02 - MO Center= 6.6D-01, -7.3D-01, 6.2D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.397691D-02 + MO Center= 3.1D-01, -9.4D-01, 3.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.812447 1 Li s 98 1.140097 6 Li s - 131 -1.060289 7 Li s 73 -1.007682 5 Li s - 102 -0.962167 6 Li s 100 -0.866565 6 Li py - 104 -0.630401 6 Li py 16 0.556300 1 Li py - 12 0.463900 1 Li py 10 -0.432647 1 Li s + 14 1.755324 1 Li s 73 -1.189308 5 Li s + 131 -1.187550 7 Li s 33 0.625906 2 H s + 53 0.558552 4 H s 128 -0.497700 7 Li px + 72 -0.471583 5 Li pz 132 -0.414325 7 Li px + 76 -0.403487 5 Li pz 70 -0.342216 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.874708D-02 - MO Center= 5.5D-01, -7.7D-01, 8.5D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.838316D-02 + MO Center= 8.3D-01, -1.2D+00, 7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.496820 5 Li s 131 -2.162278 7 Li s - 33 -1.740023 2 H s 53 1.694425 4 H s - 15 -1.151759 1 Li px 17 0.877453 1 Li pz - 14 -0.829183 1 Li s 101 0.750970 6 Li pz - 103 -0.737312 6 Li px 105 0.691121 6 Li pz + 73 2.351833 5 Li s 131 -2.197594 7 Li s + 33 -1.783120 2 H s 53 1.789671 4 H s + 15 -1.092880 1 Li px 17 1.085224 1 Li pz + 101 0.744413 6 Li pz 99 -0.715755 6 Li px + 105 0.630509 6 Li pz 103 -0.599396 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.804241D-02 - MO Center= -3.7D-01, -7.5D-01, -7.3D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.652809D-02 + MO Center= -1.5D+00, -8.7D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.158973 1 Li s 102 -2.947230 6 Li s - 131 -2.130252 7 Li s 17 1.338184 1 Li pz - 73 -1.179339 5 Li s 15 0.955743 1 Li px - 10 -0.943715 1 Li s 43 0.684207 3 H s - 150 -0.621218 8 H s 69 -0.614817 5 Li s + 14 7.971422 1 Li s 102 -4.277300 6 Li s + 15 1.413101 1 Li px 17 1.305257 1 Li pz + 73 -1.261322 5 Li s 10 -1.026246 1 Li s + 131 -0.969758 7 Li s 127 -0.731106 7 Li s + 69 -0.704661 5 Li s 103 0.492490 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.205110D-02 - MO Center= 3.8D-01, 6.0D-01, 4.1D-01, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.167047D-02 + MO Center= -2.6D-01, -1.0D+00, -1.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.313116 6 Li s 73 -1.526734 5 Li s - 131 -1.514570 7 Li s 98 -1.323101 6 Li s - 150 0.557363 8 H s 53 0.519940 4 H s - 76 -0.513266 5 Li pz 132 -0.511069 7 Li px - 33 0.507034 2 H s 43 -0.380782 3 H s + 102 4.122260 6 Li s 73 -1.564652 5 Li s + 131 -1.486545 7 Li s 98 -1.000627 6 Li s + 14 -0.922146 1 Li s 103 -0.579715 6 Li px + 105 -0.560358 6 Li pz 133 0.508551 7 Li py + 75 0.494346 5 Li py 12 -0.489177 1 Li py - Vector 20 Occ=0.000000D+00 E=-7.076318D-02 - MO Center= -1.0D+00, -1.9D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.949131D-02 + MO Center= -7.8D-01, -1.7D+00, -7.0D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.744953 6 Li s 73 -2.256033 5 Li s - 131 -1.750322 7 Li s 10 -1.084838 1 Li s - 69 0.917856 5 Li s 150 -0.904643 8 H s - 43 0.879756 3 H s 127 0.815083 7 Li s - 98 0.780137 6 Li s 105 -0.782589 6 Li pz + 14 3.983959 1 Li s 73 -3.284987 5 Li s + 131 -3.196391 7 Li s 102 2.865922 6 Li s + 10 -1.057372 1 Li s 15 0.870600 1 Li px + 33 -0.860799 2 H s 53 -0.841071 4 H s + 17 0.800130 1 Li pz 76 -0.607372 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.915888D-02 - MO Center= 5.2D-02, -1.5D+00, -8.4D-04, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.805336D-02 + MO Center= 1.6D-01, -1.1D+00, 1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.888943 1 Li s 131 -2.518234 7 Li s - 73 -2.311717 5 Li s 17 0.910707 1 Li pz - 98 -0.855577 6 Li s 15 0.841402 1 Li px - 102 0.594202 6 Li s 12 0.568348 1 Li py - 75 -0.569559 5 Li py 133 -0.568097 7 Li py + 14 3.542352 1 Li s 102 -2.748217 6 Li s + 131 -2.102536 7 Li s 10 -1.537751 1 Li s + 98 1.364208 6 Li s 127 0.984184 7 Li s + 17 0.866005 1 Li pz 150 -0.770398 8 H s + 43 0.759734 3 H s 33 -0.753023 2 H s - Vector 22 Occ=0.000000D+00 E=-6.674177D-02 - MO Center= -2.4D+00, -2.0D+00, -2.0D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.677973D-02 + MO Center= -1.6D+00, -1.2D+00, -2.8D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.745622 7 Li s 73 6.475999 5 Li s - 17 2.056097 1 Li pz 15 -1.975729 1 Li px - 134 1.034426 7 Li pz 74 -1.002036 5 Li px - 127 0.993647 7 Li s 69 -0.934739 5 Li s - 132 -0.520455 7 Li px 103 -0.495599 6 Li px + 73 7.204475 5 Li s 131 -7.094390 7 Li s + 15 -2.215615 1 Li px 17 2.123053 1 Li pz + 74 -1.127300 5 Li px 134 1.105563 7 Li pz + 69 -1.050282 5 Li s 127 0.821317 7 Li s + 132 -0.640500 7 Li px 76 0.577599 5 Li pz - Vector 23 Occ=0.000000D+00 E=-6.400553D-02 - MO Center= -1.4D+00, -2.2D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419190D-02 + MO Center= -1.4D+00, -5.9D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.277245 1 Li py 98 -1.321074 6 Li s - 133 -0.904602 7 Li py 75 -0.883979 5 Li py - 53 0.828963 4 H s 33 0.818232 2 H s - 14 -0.745479 1 Li s 15 -0.700963 1 Li px - 17 -0.608728 1 Li pz 43 0.571315 3 H s + 14 3.084217 1 Li s 102 -2.773117 6 Li s + 16 2.430083 1 Li py 98 -2.052782 6 Li s + 33 0.996357 2 H s 53 0.966648 4 H s + 75 -0.915729 5 Li py 133 -0.898054 7 Li py + 43 0.730316 3 H s 99 0.609602 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.179327D-02 - MO Center= -3.7D-01, -1.4D+00, -6.9D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.185243D-02 + MO Center= -7.3D-01, -1.4D+00, -2.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.747317 7 Li s 73 5.293224 5 Li s - 17 1.727236 1 Li pz 105 1.547565 6 Li pz - 103 -1.482865 6 Li px 15 -1.454965 1 Li px - 132 -1.266838 7 Li px 76 1.117354 5 Li pz - 11 1.070740 1 Li px 13 -1.014334 1 Li pz + 73 6.159353 5 Li s 131 -6.120526 7 Li s + 15 -1.954994 1 Li px 17 1.780081 1 Li pz + 103 -1.518374 6 Li px 105 1.507014 6 Li pz + 76 1.327853 5 Li pz 132 -1.306253 7 Li px + 13 -1.049788 1 Li pz 11 0.995973 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.072550D-02 - MO Center= -2.5D+00, -2.0D+00, -1.9D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.015660D-02 + MO Center= -2.0D+00, -1.7D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.731993 1 Li s 10 2.078539 1 Li s - 102 -1.528715 6 Li s 15 1.320190 1 Li px - 17 1.174584 1 Li pz 73 -1.036374 5 Li s - 127 -0.910804 7 Li s 76 -0.864513 5 Li pz - 69 -0.830208 5 Li s 132 -0.666315 7 Li px + 14 4.840029 1 Li s 102 -3.682057 6 Li s + 10 1.811731 1 Li s 17 1.820222 1 Li pz + 15 1.573202 1 Li px 131 -1.142456 7 Li s + 69 -0.871412 5 Li s 98 0.870263 6 Li s + 132 -0.784175 7 Li px 127 -0.761943 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.543408D-02 - MO Center= -6.2D-01, -1.9D+00, -7.4D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545508D-02 + MO Center= -7.1D-01, -1.6D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.043952 5 Li py 133 -0.983711 7 Li py - 131 -0.651540 7 Li s 73 0.616019 5 Li s - 15 -0.541378 1 Li px 17 0.535901 1 Li pz - 74 -0.531096 5 Li px 134 0.521487 7 Li pz - 33 -0.281375 2 H s 103 0.279681 6 Li px + 73 2.525527 5 Li s 131 -2.410515 7 Li s + 75 1.138462 5 Li py 133 -1.115404 7 Li py + 17 0.894908 1 Li pz 102 -0.872238 6 Li s + 14 0.763191 1 Li s 15 -0.651863 1 Li px + 134 0.576082 7 Li pz 74 -0.565821 5 Li px - Vector 27 Occ=0.000000D+00 E=-5.198657D-02 - MO Center= 1.9D+00, 4.6D-01, 1.8D+00, r^2= 4.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.447822D-02 + MO Center= 1.8D+00, 6.4D-01, 1.8D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.886622 7 Li s 102 -4.158696 6 Li s - 103 2.034825 6 Li px 150 -1.727566 8 H s - 43 1.455366 3 H s 98 -1.367061 6 Li s - 100 1.101230 6 Li py 104 -1.071617 6 Li py - 132 1.062669 7 Li px 14 -0.999517 1 Li s + 102 18.227202 6 Li s 14 -14.363671 1 Li s + 105 -3.457141 6 Li pz 103 -3.336171 6 Li px + 98 3.278077 6 Li s 10 -2.443741 1 Li s + 17 -2.401902 1 Li pz 73 -2.321258 5 Li s + 15 -2.284640 1 Li px 150 2.102632 8 H s - Vector 28 Occ=0.000000D+00 E=-5.189565D-02 - MO Center= 1.2D-01, -9.7D-01, 3.1D-01, r^2= 6.8D+01 + Vector 28 Occ=0.000000D+00 E=-5.166014D-02 + MO Center= 2.2D-01, -1.6D+00, 1.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.780862 5 Li s 131 -12.859217 7 Li s - 105 3.907838 6 Li pz 76 3.671000 5 Li pz - 132 -3.510037 7 Li px 103 -3.333772 6 Li px - 69 2.389305 5 Li s 127 -2.367250 7 Li s - 74 -1.849120 5 Li px 13 1.789961 1 Li pz + 131 -12.644062 7 Li s 73 11.987973 5 Li s + 103 -3.590869 6 Li px 132 -3.602848 7 Li px + 76 3.497847 5 Li pz 105 3.431539 6 Li pz + 127 -2.509417 7 Li s 69 2.474056 5 Li s + 11 -1.780726 1 Li px 13 1.782105 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.542982D-02 - MO Center= -1.8D+00, -1.9D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.561788D-02 + MO Center= -8.2D-03, -1.8D+00, -9.6D-04, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.128583 1 Li s 102 -36.820366 6 Li s - 15 6.413617 1 Li px 17 6.366321 1 Li pz - 103 5.787667 6 Li px 105 5.627636 6 Li pz - 131 -4.640894 7 Li s 73 -4.481224 5 Li s - 16 4.387407 1 Li py 10 2.597135 1 Li s + 14 29.147118 1 Li s 102 -23.378855 6 Li s + 98 -4.408264 6 Li s 17 4.204312 1 Li pz + 15 3.736876 1 Li px 103 3.654447 6 Li px + 105 3.531593 6 Li pz 131 -3.149430 7 Li s + 10 2.659889 1 Li s 104 2.597516 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.309080D-02 - MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.1D+01 + Vector 30 Occ=0.000000D+00 E=-4.260791D-02 + MO Center= -1.5D+00, -1.7D+00, -1.4D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.731893 1 Li s 73 -11.670037 5 Li s - 102 -11.591149 6 Li s 131 -11.585017 7 Li s - 74 3.671751 5 Li px 134 3.633478 7 Li pz - 10 2.518776 1 Li s 105 1.869825 6 Li pz - 103 1.766408 6 Li px 104 1.294624 6 Li py + 14 25.508974 1 Li s 131 -13.736594 7 Li s + 73 -10.746748 5 Li s 134 3.818062 7 Li pz + 74 3.371531 5 Li px 10 1.527649 1 Li s + 98 1.453737 6 Li s 102 -1.191182 6 Li s + 132 -1.146603 7 Li px 128 -0.983899 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.038605D-02 - MO Center= 6.6D-01, -1.1D+00, 6.6D-01, r^2= 5.2D+01 + Vector 31 Occ=0.000000D+00 E=-4.027582D-02 + MO Center= 4.2D-01, -1.1D+00, 4.7D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.086706 6 Li s 14 -20.710053 1 Li s - 98 5.803009 6 Li s 17 -4.011630 1 Li pz - 15 -3.880472 1 Li px 103 -3.861946 6 Li px - 105 -3.745966 6 Li pz 104 -3.589733 6 Li py - 73 -3.020906 5 Li s 131 -2.650478 7 Li s + 14 34.133603 1 Li s 131 -14.741811 7 Li s + 73 -12.195689 5 Li s 102 -7.302520 6 Li s + 17 5.158669 1 Li pz 15 4.102523 1 Li px + 132 -3.849323 7 Li px 76 -3.545096 5 Li pz + 10 2.846104 1 Li s 105 2.026371 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.977157D-02 - MO Center= 4.1D-01, -7.2D-01, 1.7D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.569212D-02 + MO Center= -8.4D-01, -1.4D+00, -9.0D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.617907 1 Li s 73 -13.827706 5 Li s - 131 -13.727212 7 Li s 102 11.551500 6 Li s - 76 -3.999796 5 Li pz 132 -3.905290 7 Li px - 10 2.268055 1 Li s 134 1.386285 7 Li pz - 15 1.291880 1 Li px 74 1.280400 5 Li px + 14 12.891985 1 Li s 102 -10.854787 6 Li s + 16 -3.453144 1 Li py 75 2.605154 5 Li py + 133 2.608631 7 Li py 17 2.429860 1 Li pz + 15 1.721384 1 Li px 103 1.663836 6 Li px + 131 -1.632991 7 Li s 105 1.616288 6 Li pz - Vector 33 Occ=0.000000D+00 E=-3.585547D-02 - MO Center= -7.7D-01, -1.8D+00, -6.6D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.507581D-02 + MO Center= -1.6D+00, -4.7D-02, -1.5D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.372940 1 Li s 73 -4.851799 5 Li s - 16 -3.509876 1 Li py 102 -2.878392 6 Li s - 15 2.726236 1 Li px 75 2.448103 5 Li py - 133 2.415175 7 Li py 76 -1.390884 5 Li pz - 12 1.078114 1 Li py 98 -0.999791 6 Li s + 102 -30.988984 6 Li s 14 28.762848 1 Li s + 15 4.946055 1 Li px 103 4.527864 6 Li px + 17 4.359141 1 Li pz 105 4.177178 6 Li pz + 98 -3.370081 6 Li s 16 2.704692 1 Li py + 43 -2.543882 3 H s 131 2.490641 7 Li s - Vector 34 Occ=0.000000D+00 E=-3.498454D-02 - MO Center= -4.3D-01, -1.6D+00, -3.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.461596D-02 + MO Center= -1.9D+00, -1.8D+00, -1.9D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.496889 7 Li s 73 70.529608 5 Li s - 17 33.130779 1 Li pz 15 -32.309272 1 Li px - 134 11.342190 7 Li pz 74 -10.866199 5 Li px - 132 -8.101166 7 Li px 76 7.879024 5 Li pz - 105 4.075193 6 Li pz 103 -3.881725 6 Li px + 73 80.565667 5 Li s 131 -79.245507 7 Li s + 17 36.249334 1 Li pz 15 -35.516026 1 Li px + 74 -12.750524 5 Li px 134 12.700370 7 Li pz + 76 9.514325 5 Li pz 132 -9.044193 7 Li px + 105 3.980690 6 Li pz 103 -3.917452 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.436255D-02 - MO Center= -3.9D-01, -1.5D+00, -2.5D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.388485D-02 + MO Center= 1.3D+00, -1.3D+00, 1.1D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.902635 7 Li s 73 37.863061 5 Li s - 17 17.296878 1 Li pz 15 -16.916292 1 Li px - 134 6.905088 7 Li pz 74 -6.547331 5 Li px - 132 -5.604360 7 Li px 76 5.421854 5 Li pz - 53 2.332930 4 H s 13 2.236627 1 Li pz + 33 2.518858 2 H s 53 -2.389493 4 H s + 13 -1.756026 1 Li pz 11 1.710799 1 Li px + 14 -1.383006 1 Li s 103 -1.281110 6 Li px + 132 1.162214 7 Li px 105 1.106999 6 Li pz + 76 -1.065274 5 Li pz 99 1.035879 6 Li px - Vector 36 Occ=0.000000D+00 E=-3.209529D-02 - MO Center= -7.3D-01, -1.6D+00, -9.1D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.145269D-02 + MO Center= -9.4D-01, -1.5D+00, -5.6D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.914106 1 Li s 73 -29.450898 5 Li s - 131 -28.785990 7 Li s 102 20.950406 6 Li s - 74 6.536297 5 Li px 134 6.481572 7 Li pz - 76 -6.206767 5 Li pz 132 -6.018278 7 Li px - 103 -3.336359 6 Li px 105 -3.311023 6 Li pz + 14 39.529768 1 Li s 131 -32.368670 7 Li s + 73 -25.843214 5 Li s 102 19.324633 6 Li s + 134 7.269548 7 Li pz 132 -6.229204 7 Li px + 76 -5.961889 5 Li pz 74 5.704326 5 Li px + 105 -3.450955 6 Li pz 103 -3.094661 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.957998D-02 - MO Center= -4.1D-01, -1.3D+00, -2.9D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.903240D-02 + MO Center= -8.0D-02, -1.4D+00, -2.8D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -63.056888 7 Li s 73 60.997113 5 Li s - 15 -34.247873 1 Li px 17 34.322824 1 Li pz - 134 13.686609 7 Li pz 74 -13.375386 5 Li px - 105 -4.368331 6 Li pz 76 4.244075 5 Li pz - 132 -4.086756 7 Li px 103 3.678516 6 Li px + 73 64.435004 5 Li s 131 -61.568925 7 Li s + 17 35.524159 1 Li pz 15 -33.882662 1 Li px + 74 -14.212249 5 Li px 134 13.918734 7 Li pz + 103 4.841680 6 Li px 76 4.355468 5 Li pz + 102 -4.293785 6 Li s 132 -3.553603 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.836593D-02 - MO Center= 1.9D+00, -4.0D-01, 1.9D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.814371D-02 + MO Center= 1.9D+00, -6.8D-01, 1.8D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.204745 6 Li s 14 -15.164694 1 Li s - 98 -6.920922 6 Li s 73 -6.575500 5 Li s - 33 5.821971 2 H s 53 5.766545 4 H s - 103 -4.908180 6 Li px 105 -4.336426 6 Li pz - 17 -3.722532 1 Li pz 104 -2.739707 6 Li py + 102 -28.744542 6 Li s 14 26.552224 1 Li s + 131 9.495865 7 Li s 15 7.968583 1 Li px + 73 -7.658337 5 Li s 105 6.271608 6 Li pz + 98 5.799542 6 Li s 33 -5.517849 2 H s + 53 -5.423517 4 H s 103 5.383500 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.664471D-02 - MO Center= -6.9D-02, -1.5D+00, -1.3D-01, r^2= 6.0D+01 + Vector 39 Occ=0.000000D+00 E=-2.532118D-02 + MO Center= 1.3D-01, -1.0D+00, 1.4D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.754910 1 Li s 102 -10.902332 6 Li s - 131 -10.931141 7 Li s 73 -8.110547 5 Li s - 10 -7.112238 1 Li s 17 4.170440 1 Li pz - 15 2.672944 1 Li px 134 2.473927 7 Li pz - 98 2.388161 6 Li s 103 2.370560 6 Li px + 14 25.001900 1 Li s 73 -13.079395 5 Li s + 131 -7.609603 7 Li s 10 -7.082638 1 Li s + 15 4.107865 1 Li px 102 -3.733913 6 Li s + 98 3.233306 6 Li s 74 2.832896 5 Li px + 76 -2.765958 5 Li pz 132 -2.396985 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.621106D-02 - MO Center= -8.8D-01, -1.5D+00, -5.8D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.581654D-02 + MO Center= -5.2D-01, -1.4D+00, -7.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.319452 7 Li s 69 7.030227 5 Li s - 13 4.791086 1 Li pz 11 -4.679480 1 Li px - 130 3.118441 7 Li pz 70 -2.976616 5 Li px - 128 -2.623965 7 Li px 72 2.593830 5 Li pz - 15 -2.486724 1 Li px 17 2.455918 1 Li pz + 69 7.133658 5 Li s 127 -7.007557 7 Li s + 11 -4.673953 1 Li px 13 4.655200 1 Li pz + 70 -3.048179 5 Li px 130 3.042556 7 Li pz + 72 2.582562 5 Li pz 128 -2.496511 7 Li px + 73 -2.022011 5 Li s 76 -1.924163 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.861410D-03 - MO Center= 5.0D-03, -8.2D-01, 6.2D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-1.004495D-02 + MO Center= 4.0D-01, 1.1D-01, 4.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.274259 1 Li s 131 -10.614727 7 Li s - 73 -9.823182 5 Li s 102 8.704145 6 Li s - 98 4.681741 6 Li s 10 -3.406810 1 Li s - 33 -2.580212 2 H s 53 -2.538679 4 H s - 132 -2.491621 7 Li px 76 -2.451276 5 Li pz + 102 12.243119 6 Li s 73 -11.584477 5 Li s + 131 -11.167090 7 Li s 14 10.637665 1 Li s + 98 3.809895 6 Li s 10 -3.586563 1 Li s + 76 -2.662533 5 Li pz 132 -2.643955 7 Li px + 103 -2.620078 6 Li px 105 -2.495361 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.004595D-03 - MO Center= -3.2D-02, -8.2D-01, -7.2D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.708616D-03 + MO Center= 4.3D-02, -8.5D-01, 1.7D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.057434 6 Li s 14 -3.175839 1 Li s - 98 1.172352 6 Li s 100 -1.057912 6 Li py - 73 -1.023778 5 Li s 103 -0.991890 6 Li px - 105 -0.939517 6 Li pz 17 -0.860751 1 Li pz - 150 -0.855720 8 H s 69 -0.775653 5 Li s + 102 9.534835 6 Li s 14 -7.244580 1 Li s + 103 -1.664437 6 Li px 105 -1.610905 6 Li pz + 15 -1.184174 1 Li px 17 -1.113859 1 Li pz + 150 -1.068501 8 H s 100 -1.009393 6 Li py + 131 -0.991622 7 Li s 96 0.865977 6 Li py - Vector 43 Occ=0.000000D+00 E= 8.901605D-03 - MO Center= -6.9D-01, -1.3D+00, -7.8D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 7.696304D-03 + MO Center= 2.5D-01, -2.1D-02, 2.7D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.396245 6 Li s 14 -8.568512 1 Li s - 98 -7.706090 6 Li s 33 3.100650 2 H s - 53 3.092750 4 H s 131 -2.818273 7 Li s - 73 -2.331786 5 Li s 103 -2.336768 6 Li px - 105 -2.316720 6 Li pz 72 1.710089 5 Li pz + 102 17.046476 6 Li s 14 -7.236611 1 Li s + 131 -4.342642 7 Li s 98 4.137448 6 Li s + 73 -4.080280 5 Li s 127 -3.166161 7 Li s + 69 -3.128455 5 Li s 103 -3.023459 6 Li px + 105 -2.860570 6 Li pz 99 -2.262842 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.468856D-02 - MO Center= 1.5D-01, -6.1D-01, 1.0D-02, r^2= 4.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.415966D-03 + MO Center= -3.0D-02, -9.9D-01, -3.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.083899 1 Li s 102 -25.280617 6 Li s - 73 -11.430876 5 Li s 15 8.545550 1 Li px - 105 5.284208 6 Li pz 103 3.825125 6 Li px - 10 -3.196229 1 Li s 16 2.651727 1 Li py - 74 1.920892 5 Li px 76 -1.885726 5 Li pz + 102 23.485674 6 Li s 14 -10.021164 1 Li s + 98 -6.633068 6 Li s 131 -6.056778 7 Li s + 73 -4.960655 5 Li s 105 -3.959487 6 Li pz + 103 -3.843912 6 Li px 33 3.538063 2 H s + 53 3.284118 4 H s 132 -2.168273 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.504779D-02 - MO Center= -7.8D-01, -1.6D+00, -8.6D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.497789D-02 + MO Center= -6.0D-01, -1.5D+00, -6.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 21.695245 7 Li s 73 -19.057755 5 Li s - 17 -15.318220 1 Li pz 15 12.745250 1 Li px - 14 -9.350560 1 Li s 102 7.025951 6 Li s - 134 -4.883263 7 Li pz 74 4.543409 5 Li px - 103 -4.473653 6 Li px 13 2.761808 1 Li pz + 131 24.211612 7 Li s 14 -19.248764 1 Li s + 17 -15.238741 1 Li pz 73 -12.469163 5 Li s + 15 9.989462 1 Li px 102 7.537381 6 Li s + 134 -5.142472 7 Li pz 103 -4.458063 6 Li px + 74 3.676045 5 Li px 13 3.252733 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.614619D-02 - MO Center= 1.3D-01, -1.2D+00, -1.3D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.555684D-02 + MO Center= -2.2D-01, -1.4D+00, -8.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.234442 6 Li s 131 -6.512202 7 Li s - 73 -5.145809 5 Li s 14 4.070230 1 Li s - 98 2.261411 6 Li s 10 -2.129454 1 Li s - 132 -1.482330 7 Li px 71 1.440794 5 Li py - 75 -1.335257 5 Li py 103 -1.253047 6 Li px + 14 32.337557 1 Li s 73 -21.127612 5 Li s + 15 11.187892 1 Li px 102 -10.611138 6 Li s + 10 -4.381024 1 Li s 105 4.036487 6 Li pz + 74 3.731146 5 Li px 17 -3.198789 1 Li pz + 98 2.969973 6 Li s 76 -2.826717 5 Li pz - Vector 47 Occ=0.000000D+00 E= 1.657505D-02 - MO Center= -5.6D-01, 5.0D-01, 6.9D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.645338D-02 + MO Center= -6.9D-01, -1.5D+00, -8.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.590203 6 Li s 131 -12.775417 7 Li s - 73 -12.640032 5 Li s 14 7.312025 1 Li s - 98 4.800402 6 Li s 10 -4.574665 1 Li s - 105 -3.214449 6 Li pz 76 -2.938925 5 Li pz - 103 -2.774731 6 Li px 99 -2.555866 6 Li px + 71 1.499784 5 Li py 129 -1.489426 7 Li py + 73 1.124412 5 Li s 67 -0.992611 5 Li py + 125 0.970951 7 Li py 133 0.944104 7 Li py + 75 -0.924271 5 Li py 131 -0.912383 7 Li s + 15 -0.541000 1 Li px 17 0.442877 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.583259D-02 - MO Center= -5.4D-01, -1.1D+00, -5.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.587715D-02 + MO Center= -3.4D-01, -3.8D-01, -4.0D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.929088 6 Li s 14 -15.352729 1 Li s - 73 -7.884384 5 Li s 98 -7.740836 6 Li s - 131 -7.388602 7 Li s 10 6.968063 1 Li s - 103 -4.301619 6 Li px 105 -4.278375 6 Li pz - 17 -3.350480 1 Li pz 15 -3.125676 1 Li px + 102 29.344808 6 Li s 14 -14.689996 1 Li s + 73 -7.590008 5 Li s 131 -7.536442 7 Li s + 98 -6.826384 6 Li s 10 6.008623 1 Li s + 103 -4.635674 6 Li px 105 -4.486347 6 Li pz + 17 -3.321498 1 Li pz 15 -3.250219 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.762927D-02 - MO Center= 2.1D-02, -1.4D+00, 3.4D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.636479D-02 + MO Center= -3.8D-02, -2.4D+00, -8.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.723053 6 Li s 73 -10.231316 5 Li s - 14 -4.281084 1 Li s 17 -3.492416 1 Li pz - 103 -2.805707 6 Li px 104 -1.948852 6 Li py - 76 -1.818880 5 Li pz 105 -1.826739 6 Li pz - 131 -1.719772 7 Li s 101 -1.675886 6 Li pz + 102 17.956431 6 Li s 14 -7.976169 1 Li s + 73 -5.239118 5 Li s 131 -4.896380 7 Li s + 98 -2.874731 6 Li s 103 -2.783301 6 Li px + 10 2.701887 1 Li s 105 -2.621203 6 Li pz + 17 -2.014241 1 Li pz 15 -1.765990 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.814942D-02 - MO Center= -6.0D-01, -1.4D+00, -4.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.804971D-02 + MO Center= -6.7D-01, -1.4D+00, -4.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.947454 7 Li s 73 -10.595474 5 Li s - 15 6.976430 1 Li px 17 -6.439615 1 Li pz - 102 -4.651682 6 Li s 134 -3.374777 7 Li pz - 74 3.142267 5 Li px 69 2.387522 5 Li s - 13 2.358295 1 Li pz 99 2.172415 6 Li px + 131 -14.052695 7 Li s 73 12.901715 5 Li s + 15 -7.563189 1 Li px 17 7.179878 1 Li pz + 134 3.757625 7 Li pz 74 -3.540887 5 Li px + 11 2.469955 1 Li px 13 -2.326588 1 Li pz + 127 2.326234 7 Li s 69 -2.218739 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.822286D-02 - MO Center= -6.7D-01, -1.6D+00, -5.8D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.817357D-02 + MO Center= -5.7D-01, -1.5D+00, -6.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.270218 7 Li s 73 36.849667 5 Li s - 17 15.700715 1 Li pz 15 -15.357127 1 Li px - 127 9.906915 7 Li s 69 -9.650243 5 Li s - 134 6.103692 7 Li pz 74 -5.891123 5 Li px - 13 -5.173063 1 Li pz 132 -5.110192 7 Li px + 73 37.716431 5 Li s 131 -37.333844 7 Li s + 17 15.642478 1 Li pz 15 -15.417336 1 Li px + 69 -9.743101 5 Li s 127 9.696916 7 Li s + 134 6.083351 7 Li pz 74 -6.052168 5 Li px + 13 -5.052429 1 Li pz 76 5.073434 5 Li pz - Vector 52 Occ=0.000000D+00 E= 4.306836D-02 - MO Center= -1.4D+00, -2.6D+00, -1.4D+00, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 4.315876D-02 + MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.629849 1 Li s 131 -16.197922 7 Li s - 73 -15.201573 5 Li s 10 -5.432460 1 Li s - 98 -3.695576 6 Li s 134 3.663910 7 Li pz - 127 3.529350 7 Li s 69 3.505573 5 Li s - 74 3.468680 5 Li px 132 -2.723814 7 Li px + 14 30.233739 1 Li s 73 -17.614526 5 Li s + 131 -17.377366 7 Li s 10 -5.770196 1 Li s + 102 4.968225 6 Li s 74 3.990657 5 Li px + 134 3.984315 7 Li pz 98 -3.827109 6 Li s + 127 3.601258 7 Li s 69 3.501267 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.435100D-02 - MO Center= -1.3D+00, -1.2D+00, -1.2D+00, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.453978D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.399166 1 Li s 131 -6.623250 7 Li s - 73 -5.607462 5 Li s 12 -2.243765 1 Li py - 16 2.166574 1 Li py 98 -2.018646 6 Li s - 10 -1.855707 1 Li s 102 1.838143 6 Li s - 134 1.732138 7 Li pz 74 1.544778 5 Li px + 14 4.226970 1 Li s 73 -3.527992 5 Li s + 131 -3.512729 7 Li s 102 2.776415 6 Li s + 12 -2.652880 1 Li py 16 2.201565 1 Li py + 8 1.442137 1 Li py 98 -1.224544 6 Li s + 10 -1.083392 1 Li s 75 -0.954032 5 Li py - Vector 54 Occ=0.000000D+00 E= 5.473515D-02 - MO Center= -3.1D-01, -1.8D+00, -1.4D-01, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 5.493188D-02 + MO Center= -3.1D-01, -1.8D+00, -2.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.453776 5 Li s 131 -17.517210 7 Li s - 33 10.045254 2 H s 17 9.191194 1 Li pz - 15 -9.044177 1 Li px 53 -8.980511 4 H s - 74 -2.738935 5 Li px 134 2.704894 7 Li pz - 127 -2.224501 7 Li s 11 1.788451 1 Li px + 73 17.671182 5 Li s 131 -17.247716 7 Li s + 33 10.033203 2 H s 17 9.216357 1 Li pz + 15 -9.024529 1 Li px 53 -9.007208 4 H s + 74 -2.827110 5 Li px 134 2.746732 7 Li pz + 127 -2.146680 7 Li s 69 1.874471 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.796378D-02 - MO Center= -2.0D-01, -1.0D+00, -4.5D-01, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 5.779818D-02 + MO Center= -2.3D-01, -1.1D+00, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.549065 7 Li s 53 4.103529 4 H s - 73 -3.670797 5 Li s 17 -2.650103 1 Li pz - 15 2.633015 1 Li px 98 -1.465162 6 Li s - 14 -1.352248 1 Li s 69 -1.097735 5 Li s - 13 0.994118 1 Li pz 101 0.901477 6 Li pz + 131 -4.550958 7 Li s 73 4.473653 5 Li s + 17 2.569499 1 Li pz 15 -2.495388 1 Li px + 53 -2.179976 4 H s 33 1.658074 2 H s + 13 -0.983235 1 Li pz 11 0.957362 1 Li px + 134 0.719137 7 Li pz 142 0.720230 7 Li dxy - Vector 56 Occ=0.000000D+00 E= 6.386529D-02 - MO Center= 3.0D-01, -7.3D-01, 5.9D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.401923D-02 + MO Center= 1.8D-01, -1.3D+00, 2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.681179 4 H s 33 9.231405 2 H s - 98 -9.032714 6 Li s 14 -7.534039 1 Li s - 10 6.818159 1 Li s 73 5.566181 5 Li s - 69 -5.528957 5 Li s 127 -4.190383 7 Li s - 131 4.108079 7 Li s 99 2.563348 6 Li px + 53 -9.995005 4 H s 14 9.631806 1 Li s + 33 -9.562016 2 H s 98 9.277986 6 Li s + 10 -7.019742 1 Li s 127 5.361467 7 Li s + 69 5.038434 5 Li s 131 -4.302258 7 Li s + 73 -3.486309 5 Li s 101 -2.624863 6 Li pz - Vector 57 Occ=0.000000D+00 E= 7.403745D-02 - MO Center= -7.3D-02, 4.5D-01, -4.7D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.459241D-02 + MO Center= -8.4D-01, -1.5D+00, -1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.718642 1 Li s 73 3.395318 5 Li s - 33 -3.325698 2 H s 11 3.267739 1 Li px - 53 -3.066538 4 H s 127 2.981738 7 Li s - 150 2.315377 8 H s 43 -2.232089 3 H s - 14 -1.848758 1 Li s 98 -1.826652 6 Li s + 69 7.402736 5 Li s 73 -7.260252 5 Li s + 131 7.018430 7 Li s 127 -6.620970 7 Li s + 13 5.112873 1 Li pz 11 -4.809111 1 Li px + 15 2.981635 1 Li px 17 -2.991343 1 Li pz + 70 -2.784161 5 Li px 130 2.672140 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.508952D-02 - MO Center= -1.2D+00, -1.4D+00, -3.7D-01, r^2= 2.2D+01 + Vector 58 Occ=0.000000D+00 E= 7.703270D-02 + MO Center= -7.7D-01, -1.5D+00, -8.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.309332 7 Li s 127 7.088883 7 Li s - 69 -6.271101 5 Li s 73 5.711998 5 Li s - 13 -5.288127 1 Li pz 11 4.143607 1 Li px - 17 2.954549 1 Li pz 130 -2.774584 7 Li pz - 15 -2.487765 1 Li px 70 2.303887 5 Li px + 33 9.370584 2 H s 102 8.083459 6 Li s + 53 7.910223 4 H s 10 -5.745719 1 Li s + 73 -3.365695 5 Li s 127 -3.238812 7 Li s + 131 -2.837164 7 Li s 11 -2.799834 1 Li px + 98 -1.839651 6 Li s 13 -1.786962 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.885297D-02 - MO Center= 3.0D-02, 1.2D-01, 3.3D-02, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.178597D-02 + MO Center= 4.6D-01, 2.6D+00, 4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.049846 6 Li s 33 8.868176 2 H s - 53 8.120344 4 H s 98 -4.052763 6 Li s - 131 -3.427742 7 Li s 10 -3.101361 1 Li s - 73 -3.107671 5 Li s 69 -2.648090 5 Li s - 127 -2.263587 7 Li s 43 -2.140850 3 H s + 102 7.598762 6 Li s 14 -4.775761 1 Li s + 150 -3.371338 8 H s 43 3.098717 3 H s + 98 2.290480 6 Li s 149 2.221833 8 H s + 42 -2.150154 3 H s 33 -2.052666 2 H s + 53 -1.526132 4 H s 131 -1.441245 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.044952D-02 - MO Center= -2.0D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.057992D-02 + MO Center= -2.4D-01, -1.5D+00, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.116208 4 H s 33 10.479705 2 H s - 127 -9.112575 7 Li s 69 9.015179 5 Li s - 13 4.434342 1 Li pz 11 -4.369728 1 Li px - 97 -2.439657 6 Li pz 95 2.343854 6 Li px - 130 2.172502 7 Li pz 68 2.122239 5 Li pz + 33 10.879653 2 H s 53 -10.670809 4 H s + 69 9.168383 5 Li s 127 -9.024332 7 Li s + 13 4.545581 1 Li pz 11 -4.328194 1 Li px + 95 2.388180 6 Li px 97 -2.375854 6 Li pz + 130 2.212525 7 Li pz 72 2.175932 5 Li pz - Vector 61 Occ=0.000000D+00 E= 9.922720D-02 - MO Center= -5.4D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.892661D-02 + MO Center= -7.3D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.462854 4 H s 69 -1.469742 5 Li s - 127 1.406802 7 Li s 33 -1.323965 2 H s - 13 -0.822323 1 Li pz 11 0.779589 1 Li px - 84 -0.726464 5 Li dxy 145 0.675387 7 Li dyz - 28 -0.500921 1 Li dyz 25 0.461110 1 Li dxy + 69 1.263840 5 Li s 33 1.232537 2 H s + 127 -1.173326 7 Li s 53 -1.167206 4 H s + 102 1.140944 6 Li s 14 -0.887227 1 Li s + 145 -0.869403 7 Li dyz 84 0.791607 5 Li dxy + 11 -0.765225 1 Li px 13 0.580242 1 Li pz - Vector 62 Occ=0.000000D+00 E= 1.009843D-01 - MO Center= 5.9D-02, -6.1D-02, 1.1D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.998792D-02 + MO Center= 2.4D-01, 3.8D-01, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.431874 6 Li s 150 -2.153748 8 H s - 43 1.787777 3 H s 10 -1.562740 1 Li s - 98 1.480222 6 Li s 131 -1.275368 7 Li s - 73 -1.264157 5 Li s 149 1.256779 8 H s - 42 -1.068325 3 H s 127 0.837198 7 Li s + 102 6.429436 6 Li s 14 -5.260996 1 Li s + 150 -2.696934 8 H s 43 2.667018 3 H s + 10 -1.630235 1 Li s 149 1.450200 8 H s + 42 -1.442949 3 H s 98 1.373156 6 Li s + 103 -0.912663 6 Li px 105 -0.867587 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.251373D-01 - MO Center= 7.6D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237569D-01 + MO Center= 1.8D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.180535 4 H s 33 5.459076 2 H s - 10 -2.489675 1 Li s 94 -2.421155 6 Li s - 102 -2.178505 6 Li s 98 -2.073635 6 Li s - 97 1.700175 6 Li pz 68 -1.623104 5 Li pz - 95 1.576821 6 Li px 124 -1.511520 7 Li px + 53 6.496018 4 H s 33 4.903207 2 H s + 10 -2.650921 1 Li s 94 -2.397736 6 Li s + 97 1.932057 6 Li pz 68 -1.776808 5 Li pz + 98 -1.772767 6 Li s 95 1.552464 6 Li px + 124 -1.410790 7 Li px 65 -1.360253 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.292640D-01 - MO Center= -4.2D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.292953D-01 + MO Center= -4.7D-01, -1.4D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.929209 2 H s 53 -6.055199 4 H s - 95 1.553261 6 Li px 13 -1.399150 1 Li pz - 123 -1.340019 7 Li s 97 -1.324382 6 Li pz - 124 -1.317789 7 Li px 11 1.294440 1 Li px - 65 1.171175 5 Li s 32 1.153931 2 H s + 33 7.608647 2 H s 53 -5.308713 4 H s + 95 1.704609 6 Li px 13 -1.530275 1 Li pz + 123 -1.479109 7 Li s 124 -1.478050 7 Li px + 32 1.233671 2 H s 97 -1.148016 6 Li pz + 11 1.090022 1 Li px 65 1.021551 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.421293D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.422239D-01 + MO Center= -7.0D-01, -1.5D+00, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.671647 1 Li s 33 3.087034 2 H s - 53 2.882310 4 H s 10 -2.033048 1 Li s - 102 -1.568047 6 Li s 73 -1.016893 5 Li s - 98 -1.001252 6 Li s 131 -0.882943 7 Li s - 11 -0.728859 1 Li px 13 -0.700960 1 Li pz + 53 3.229809 4 H s 14 3.094516 1 Li s + 33 2.673096 2 H s 10 -2.018360 1 Li s + 102 -1.796379 6 Li s 98 -0.918104 6 Li s + 13 -0.801794 1 Li pz 11 -0.738009 1 Li px + 94 -0.733096 6 Li s 69 -0.697451 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.528953D-01 - MO Center= -7.1D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.519726D-01 + MO Center= -5.8D-01, -1.4D+00, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.640912 6 Li s 73 -1.339956 5 Li s - 131 -1.289786 7 Li s 14 -0.878760 1 Li s - 145 -0.870799 7 Li dyz 84 -0.848340 5 Li dxy - 98 0.698902 6 Li s 33 -0.611762 2 H s - 103 -0.570444 6 Li px 105 -0.565530 6 Li pz + 102 2.398209 6 Li s 84 -1.090745 5 Li dxy + 145 -1.055744 7 Li dyz 73 -0.997134 5 Li s + 131 -0.998015 7 Li s 25 0.493602 1 Li dxy + 28 0.466719 1 Li dyz 103 -0.412841 6 Li px + 87 -0.406823 5 Li dyz 142 -0.407279 7 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.774237D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.766363D-01 + MO Center= -2.7D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.191921 6 Li s 14 -1.162854 1 Li s - 87 -0.970022 5 Li dyz 73 -0.944713 5 Li s - 131 -0.939879 7 Li s 142 -0.934281 7 Li dxy - 145 0.737412 7 Li dyz 84 0.711029 5 Li dxy - 103 -0.489247 6 Li px 105 -0.482988 6 Li pz + 102 2.397510 6 Li s 87 -1.076476 5 Li dyz + 131 -1.026011 7 Li s 73 -1.014899 5 Li s + 142 -0.956377 7 Li dxy 145 0.764680 7 Li dyz + 84 0.697677 5 Li dxy 116 -0.629488 6 Li dyz + 113 -0.512021 6 Li dxy 71 -0.454662 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.872052D-01 - MO Center= 1.4D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.864127D-01 + MO Center= 1.6D-01, -1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.037297 6 Li dxy 116 -1.032608 6 Li dyz - 142 0.710225 7 Li dxy 87 -0.660703 5 Li dyz - 144 0.292429 7 Li dyy 143 -0.288428 7 Li dxz - 112 -0.286898 6 Li dxx 86 -0.279139 5 Li dyy - 85 0.274750 5 Li dxz 84 -0.267461 5 Li dxy + 113 1.123144 6 Li dxy 116 -1.069136 6 Li dyz + 142 0.921159 7 Li dxy 87 -0.769583 5 Li dyz + 84 -0.427171 5 Li dxy 145 0.335901 7 Li dyz + 25 -0.278406 1 Li dxy 28 0.236993 1 Li dyz + 129 0.181910 7 Li py 102 -0.161727 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.001800D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.003440D-01 + MO Center= -2.4D-01, -1.4D+00, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.293377 5 Li s 127 2.203795 7 Li s - 33 -1.882681 2 H s 53 -1.783670 4 H s - 94 1.582791 6 Li s 14 -1.111384 1 Li s - 85 -1.107653 5 Li dxz 143 -1.033368 7 Li dxz - 10 -0.979939 1 Li s 95 -0.962653 6 Li px + 127 2.227417 7 Li s 69 2.080461 5 Li s + 14 -1.935076 1 Li s 33 -1.383813 2 H s + 94 1.336131 6 Li s 53 -1.150436 4 H s + 143 -1.128171 7 Li dxz 98 -1.087449 6 Li s + 85 -1.068984 5 Li dxz 95 -0.958287 6 Li px - Vector 70 Occ=0.000000D+00 E= 2.140980D-01 - MO Center= -1.8D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.121175D-01 + MO Center= -8.2D-02, -1.3D+00, 9.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.600250 4 H s 33 12.462980 2 H s - 98 -11.047397 6 Li s 14 -4.912872 1 Li s - 94 -3.885203 6 Li s 6 -3.048847 1 Li s - 102 3.052025 6 Li s 65 -2.610519 5 Li s - 123 -2.598464 7 Li s 127 -2.557514 7 Li s + 33 12.921525 2 H s 53 11.575554 4 H s + 98 -11.283575 6 Li s 102 4.352060 6 Li s + 94 -4.122827 6 Li s 14 -3.302767 1 Li s + 6 -2.885962 1 Li s 123 -2.778344 7 Li s + 32 2.674533 2 H s 124 -2.558744 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.239106D-01 - MO Center= 3.5D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.223517D-01 + MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.207321 1 Li s 98 -4.739872 6 Li s - 73 -2.700201 5 Li s 131 -2.018325 7 Li s - 53 1.865530 4 H s 33 1.628276 2 H s - 52 1.621268 4 H s 127 1.413149 7 Li s - 32 1.328309 2 H s 69 1.162427 5 Li s + 14 5.625493 1 Li s 131 -2.462148 7 Li s + 69 2.082378 5 Li s 127 1.890395 7 Li s + 53 -1.743178 4 H s 73 -1.689110 5 Li s + 98 -1.616154 6 Li s 102 -1.558120 6 Li s + 33 -1.489041 2 H s 10 -1.320015 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.311374D-01 - MO Center= -7.0D-01, -1.6D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.308621D-01 + MO Center= -5.7D-01, -1.5D+00, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.573082 7 Li s 73 8.757263 5 Li s - 17 5.680955 1 Li pz 15 -5.442675 1 Li px - 134 1.857373 7 Li pz 74 -1.740110 5 Li px - 69 1.460818 5 Li s 127 -1.339685 7 Li s - 32 1.329280 2 H s 52 -1.064588 4 H s + 73 9.300140 5 Li s 131 -8.912026 7 Li s + 15 -5.519491 1 Li px 17 5.528749 1 Li pz + 74 -1.848391 5 Li px 134 1.824537 7 Li pz + 127 -1.426728 7 Li s 52 -1.296281 4 H s + 69 1.298444 5 Li s 32 1.038164 2 H s - Vector 73 Occ=0.000000D+00 E= 2.412269D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.410911D-01 + MO Center= -6.1D-01, -1.4D+00, -4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.275892 4 H s 33 5.210463 2 H s - 127 -2.438005 7 Li s 69 2.418265 5 Li s - 52 -1.624122 4 H s 32 1.459739 2 H s - 95 1.180799 6 Li px 97 -1.185576 6 Li pz - 68 1.152911 5 Li pz 128 -1.137440 7 Li px + 53 5.393170 4 H s 33 -4.804254 2 H s + 69 -2.429280 5 Li s 127 2.412916 7 Li s + 32 -1.488507 2 H s 52 1.484148 4 H s + 97 1.245811 6 Li pz 128 1.191667 7 Li px + 68 -1.177792 5 Li pz 72 -1.141780 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.657585D-01 - MO Center= -1.6D-01, -1.4D+00, -1.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637147D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.646926 6 Li s 14 -1.559844 1 Li s - 116 -1.176635 6 Li dyz 113 -1.126505 6 Li dxy - 28 -1.036767 1 Li dyz 25 -1.003840 1 Li dxy - 33 -0.968856 2 H s 27 -0.819646 1 Li dyy - 26 0.771876 1 Li dxz 115 -0.679675 6 Li dyy + 102 2.131076 6 Li s 25 -1.510420 1 Li dxy + 28 -1.466655 1 Li dyz 113 -1.407180 6 Li dxy + 116 -1.401299 6 Li dyz 8 -0.738141 1 Li py + 73 -0.734971 5 Li s 14 -0.688117 1 Li s + 131 -0.674417 7 Li s 96 0.568106 6 Li py - Vector 75 Occ=0.000000D+00 E= 2.742216D-01 - MO Center= -7.9D-01, -1.8D+00, -8.1D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.742146D-01 + MO Center= -8.6D-01, -1.7D+00, -8.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.838977 2 H s 53 -4.679200 4 H s - 32 3.170961 2 H s 52 -2.848950 4 H s - 95 1.838524 6 Li px 97 -1.567004 6 Li pz - 124 -1.455076 7 Li px 7 1.356705 1 Li px - 68 1.294909 5 Li pz 127 -1.209233 7 Li s + 33 4.648103 2 H s 53 -4.330095 4 H s + 32 2.982473 2 H s 52 -2.678083 4 H s + 97 -1.631093 6 Li pz 95 1.568895 6 Li px + 124 -1.419732 7 Li px 9 -1.326420 1 Li pz + 68 1.295917 5 Li pz 25 -1.187040 1 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.805878D-01 - MO Center= -7.7D-01, -1.5D+00, -7.8D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.800400D-01 + MO Center= -8.2D-01, -1.3D+00, -6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.063386 2 H s 53 -6.798831 4 H s - 32 4.406580 2 H s 52 -4.265238 4 H s - 95 2.639507 6 Li px 73 2.439544 5 Li s - 97 -2.275398 6 Li pz 131 -2.237063 7 Li s - 124 -2.116295 7 Li px 7 2.035436 1 Li px + 33 7.509131 2 H s 53 -6.655862 4 H s + 32 4.777084 2 H s 52 -4.056880 4 H s + 97 -2.510338 6 Li pz 95 2.491188 6 Li px + 131 -2.496215 7 Li s 124 -2.305416 7 Li px + 73 2.227461 5 Li s 9 -2.148440 1 Li pz - Vector 77 Occ=0.000000D+00 E= 2.884091D-01 - MO Center= -3.3D-01, -1.4D+00, -3.5D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.874211D-01 + MO Center= -1.5D-02, -1.3D+00, -4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.702585 2 H s 53 5.706822 4 H s - 52 4.940448 4 H s 32 4.838774 2 H s - 94 -4.577967 6 Li s 10 -4.529448 1 Li s - 65 -2.993070 5 Li s 123 -2.867874 7 Li s - 68 -2.835169 5 Li pz 124 -2.757217 7 Li px + 33 5.042017 2 H s 94 -5.048521 6 Li s + 53 5.001420 4 H s 32 4.712424 2 H s + 52 4.568161 4 H s 10 -3.660164 1 Li s + 95 3.159589 6 Li px 97 3.097024 6 Li pz + 123 -2.876502 7 Li s 124 -2.772022 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.987422D-01 - MO Center= -1.9D-01, -1.2D+00, -8.6D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.959260D-01 + MO Center= -2.1D-01, -1.3D+00, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.092772 1 Li s 102 -11.643237 6 Li s - 10 -5.059031 1 Li s 6 -4.644050 1 Li s - 94 4.325048 6 Li s 9 -4.091080 1 Li pz - 97 -3.829733 6 Li pz 7 -3.727422 1 Li px - 95 -3.674862 6 Li px 131 -3.383892 7 Li s + 14 17.538233 1 Li s 102 -11.428982 6 Li s + 10 -5.577473 1 Li s 6 -4.866550 1 Li s + 7 -4.280097 1 Li px 9 -3.965058 1 Li pz + 95 -3.470706 6 Li px 94 3.407057 6 Li s + 97 -3.331605 6 Li pz 73 -3.041091 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.152874D-01 - MO Center= -4.8D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.152975D-01 + MO Center= -4.6D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.138308 2 H s 53 -10.093000 4 H s - 69 6.572201 5 Li s 127 -6.586622 7 Li s - 32 5.317488 2 H s 52 -5.190671 4 H s - 65 4.205068 5 Li s 123 -4.127970 7 Li s - 97 -3.726007 6 Li pz 68 3.703322 5 Li pz + 53 -10.405667 4 H s 33 9.929091 2 H s + 69 6.693529 5 Li s 127 -6.501322 7 Li s + 52 -5.453800 4 H s 32 5.088850 2 H s + 65 4.260207 5 Li s 123 -4.108824 7 Li s + 68 3.923461 5 Li pz 97 -3.764999 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.422531D-01 - MO Center= -3.8D-01, -2.8D-01, -2.9D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.399564D-01 + MO Center= -3.0D-01, 1.0D-01, -4.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.867126 1 Li s 131 -5.350738 7 Li s - 73 -5.013822 5 Li s 123 3.471705 7 Li s - 65 3.390006 5 Li s 53 -3.221792 4 H s - 33 -3.083538 2 H s 69 3.012960 5 Li s - 127 2.988249 7 Li s 10 -2.816664 1 Li s + 14 10.735923 1 Li s 73 -5.384728 5 Li s + 131 -5.057583 7 Li s 53 -4.130880 4 H s + 33 -3.600472 2 H s 65 3.615127 5 Li s + 123 3.330090 7 Li s 69 3.298496 5 Li s + 127 2.918461 7 Li s 10 -2.715245 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.589309D-01 - MO Center= -2.6D-01, -1.5D-01, -2.8D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.591156D-01 + MO Center= 1.3D-03, 4.5D-02, -1.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.824921 6 Li s 131 -4.346422 7 Li s - 73 -3.733657 5 Li s 53 -2.869394 4 H s - 33 -2.787868 2 H s 10 -1.967643 1 Li s - 6 -1.795576 1 Li s 14 1.770845 1 Li s - 127 1.764440 7 Li s 94 -1.730434 6 Li s + 102 6.217149 6 Li s 73 -4.193565 5 Li s + 131 -3.843575 7 Li s 14 2.373498 1 Li s + 10 -2.264191 1 Li s 33 -2.249860 2 H s + 53 -2.017870 4 H s 6 -1.773915 1 Li s + 94 -1.743457 6 Li s 127 1.717590 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.657140D-01 - MO Center= -3.4D-02, 1.4D+00, 2.2D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.623873D-01 + MO Center= -4.0D-01, 2.3D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.251314 6 Li s 73 -5.189964 5 Li s - 131 -5.141559 7 Li s 53 3.771259 4 H s - 33 3.725278 2 H s 14 -3.360557 1 Li s - 98 -2.591502 6 Li s 103 -2.358437 6 Li px - 105 -2.288264 6 Li pz 42 1.330089 3 H s + 102 10.255002 6 Li s 131 -4.346442 7 Li s + 33 4.062930 2 H s 53 3.955630 4 H s + 73 -3.671618 5 Li s 98 -2.540938 6 Li s + 14 -1.853741 1 Li s 103 -1.788554 6 Li px + 105 -1.735452 6 Li pz 95 1.273234 6 Li px - Vector 83 Occ=0.000000D+00 E= 3.748456D-01 - MO Center= -4.4D-01, -1.4D+00, -3.0D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.752665D-01 + MO Center= -2.9D-01, -1.2D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.249989 1 Li s 131 -3.631819 7 Li s - 73 -3.231665 5 Li s 94 -2.935619 6 Li s - 98 -1.912732 6 Li s 102 1.691982 6 Li s - 10 1.509579 1 Li s 115 1.376402 6 Li dyy - 126 -1.257630 7 Li pz 117 1.187976 6 Li dzz + 14 5.506036 1 Li s 131 -4.287503 7 Li s + 73 -3.651396 5 Li s 94 -3.095154 6 Li s + 102 2.615931 6 Li s 98 -2.228578 6 Li s + 115 1.503986 6 Li dyy 126 -1.281643 7 Li pz + 10 1.260521 1 Li s 66 -1.219822 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.818920D-01 - MO Center= -2.0D-01, -1.3D+00, -3.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.820458D-01 + MO Center= -1.6D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.391570 5 Li s 131 -12.275883 7 Li s - 53 -5.613727 4 H s 33 5.506809 2 H s - 17 5.353187 1 Li pz 15 -5.216246 1 Li px - 65 -2.467346 5 Li s 123 2.347239 7 Li s - 52 -2.208740 4 H s 32 2.175195 2 H s + 73 12.411997 5 Li s 131 -12.251722 7 Li s + 53 -5.650948 4 H s 33 5.510411 2 H s + 15 -5.280462 1 Li px 17 5.304167 1 Li pz + 123 2.432388 7 Li s 65 -2.343537 5 Li s + 32 2.239312 2 H s 52 -2.164717 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882422D-01 - MO Center= 2.5D-01, -9.8D-01, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879859D-01 + MO Center= 2.2D-01, -9.4D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.344682 6 Li s 96 -1.057482 6 Li py - 92 0.917560 6 Li py 73 -0.848446 5 Li s - 100 0.664994 6 Li py 67 -0.586100 5 Li py - 63 0.517316 5 Li py 125 -0.515125 7 Li py - 121 0.483195 7 Li py 97 0.478954 6 Li pz + 96 1.075190 6 Li py 92 -0.890835 6 Li py + 131 -0.772486 7 Li s 14 0.743975 1 Li s + 33 0.681046 2 H s 100 -0.659751 6 Li py + 53 0.595828 4 H s 125 0.543453 7 Li py + 126 -0.529524 7 Li pz 102 0.525587 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.900142D-01 - MO Center= -6.0D-02, -1.4D+00, -9.0D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.897242D-01 + MO Center= -2.5D-01, -1.2D+00, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.051336 6 Li s 14 -2.582355 1 Li s - 33 -1.442831 2 H s 94 -1.304916 6 Li s - 66 1.109046 5 Li px 126 0.961175 7 Li pz - 15 -0.932662 1 Li px 53 -0.794222 4 H s - 115 0.730933 6 Li dyy 13 0.719237 1 Li pz + 102 4.743101 6 Li s 14 -2.942939 1 Li s + 94 -1.468858 6 Li s 73 -1.366413 5 Li s + 17 -1.109966 1 Li pz 33 -1.040610 2 H s + 126 0.977355 7 Li pz 66 0.967827 5 Li px + 105 -0.967662 6 Li pz 103 -0.873575 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.936890D-01 - MO Center= -2.6D-01, -1.1D+00, 4.0D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936723D-01 + MO Center= -9.3D-02, -1.3D+00, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.570706 4 H s 33 -2.254825 2 H s - 131 1.350138 7 Li s 73 -1.159185 5 Li s - 11 -0.986392 1 Li px 13 0.800625 1 Li pz - 141 0.768046 7 Li dxx 31 -0.749380 2 H s - 99 -0.742212 6 Li px 51 0.680064 4 H s + 33 2.836112 2 H s 53 -2.112664 4 H s + 131 -1.491632 7 Li s 73 1.145144 5 Li s + 11 0.915055 1 Li px 13 -0.884368 1 Li pz + 141 -0.854477 7 Li dxx 31 0.769260 2 H s + 99 0.760555 6 Li px 51 -0.666346 4 H s - Vector 88 Occ=0.000000D+00 E= 4.092080D-01 - MO Center= 1.2D+00, -1.3D+00, -1.8D+00, r^2= 9.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.088867D-01 + MO Center= -4.0D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.204598 2 H s 53 1.134344 4 H s - 67 1.116738 5 Li py 63 -0.956153 5 Li py - 95 0.948339 6 Li px 97 0.881999 6 Li pz - 71 -0.827602 5 Li py 92 0.675517 6 Li py - 68 -0.652346 5 Li pz 117 -0.637100 6 Li dzz + 33 1.297094 2 H s 53 1.292830 4 H s + 95 0.935991 6 Li px 97 0.915907 6 Li pz + 96 -0.897790 6 Li py 125 0.881933 7 Li py + 26 0.876485 1 Li dxz 92 0.772360 6 Li py + 112 -0.759480 6 Li dxx 117 -0.761582 6 Li dzz - Vector 89 Occ=0.000000D+00 E= 4.100100D-01 - MO Center= -2.1D+00, -1.4D+00, 9.5D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.097003D-01 + MO Center= -3.6D-01, -1.4D+00, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.260095 7 Li py 53 1.043034 4 H s - 121 -1.026868 7 Li py 129 -0.841226 7 Li py - 97 0.763162 6 Li pz 25 0.646568 1 Li dxy - 67 -0.599960 5 Li py 33 0.572837 2 H s - 124 -0.503920 7 Li px 26 0.475617 1 Li dxz + 67 1.232914 5 Li py 125 -1.076869 7 Li py + 63 -0.960258 5 Li py 121 0.823905 7 Li py + 71 -0.742762 5 Li py 129 0.622407 7 Li py + 28 0.519990 1 Li dyz 25 -0.469403 1 Li dxy + 33 0.301690 2 H s 75 0.290420 5 Li py - Vector 90 Occ=0.000000D+00 E= 4.139623D-01 - MO Center= 9.4D-02, -1.2D+00, 1.5D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.127790D-01 + MO Center= 1.6D-01, -1.3D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.363978 4 H s 33 3.946528 2 H s - 26 3.132322 1 Li dxz 97 2.885077 6 Li pz - 95 2.697513 6 Li px 7 2.578426 1 Li px - 117 -2.476973 6 Li dzz 9 2.411178 1 Li pz - 112 -2.415534 6 Li dxx 102 -2.230429 6 Li s + 33 4.354170 2 H s 53 4.051292 4 H s + 26 3.310135 1 Li dxz 95 3.156255 6 Li px + 97 2.925600 6 Li pz 112 -2.636349 6 Li dxx + 7 2.601528 1 Li px 9 2.562603 1 Li pz + 117 -2.564459 6 Li dzz 114 -2.474435 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.320166D-01 - MO Center= -3.1D-01, -1.3D+00, -1.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.319671D-01 + MO Center= -2.0D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.210274 2 H s 53 -4.902904 4 H s - 95 3.252870 6 Li px 32 2.986524 2 H s - 97 -2.882908 6 Li pz 73 -2.669703 5 Li s - 127 -2.596511 7 Li s 52 -2.559155 4 H s - 131 2.475883 7 Li s 69 2.361274 5 Li s + 33 5.731174 2 H s 53 -5.498375 4 H s + 97 -3.254478 6 Li pz 95 2.953555 6 Li px + 32 2.899887 2 H s 52 -2.756502 4 H s + 73 -2.640717 5 Li s 69 2.594510 5 Li s + 127 -2.528953 7 Li s 131 2.525146 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.478123D-01 - MO Center= -5.8D-01, -8.1D-01, -5.2D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.477101D-01 + MO Center= -5.9D-01, -9.1D-01, -7.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.276809 4 H s 33 6.205025 2 H s - 98 -4.306422 6 Li s 26 -4.020567 1 Li dxz - 68 -3.305655 5 Li pz 124 -3.146055 7 Li px - 88 -2.992044 5 Li dzz 141 -2.919303 7 Li dxx - 52 2.782132 4 H s 146 -2.633708 7 Li dzz + 53 6.492966 4 H s 33 6.248526 2 H s + 98 -4.224632 6 Li s 26 -4.133745 1 Li dxz + 68 -3.189668 5 Li pz 124 -3.007384 7 Li px + 88 -2.926024 5 Li dzz 141 -2.761863 7 Li dxx + 83 -2.617557 5 Li dxx 146 -2.525790 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.532191D-01 - MO Center= -1.1D+00, -1.9D+00, -1.0D+00, r^2= 6.0D+00 + Vector 93 Occ=0.000000D+00 E= 4.529970D-01 + MO Center= -1.0D+00, -1.7D+00, -1.1D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.886817 4 H s 8 1.730496 1 Li py - 33 -1.532308 2 H s 4 -1.210055 1 Li py - 98 1.168171 6 Li s 12 -1.158345 1 Li py - 68 0.906237 5 Li pz 124 0.852269 7 Li px - 26 0.816466 1 Li dxz 88 0.774010 5 Li dzz + 53 3.117643 4 H s 33 3.022030 2 H s + 98 -2.345823 6 Li s 8 -1.657234 1 Li py + 26 -1.582145 1 Li dxz 68 -1.440346 5 Li pz + 124 -1.365947 7 Li px 88 -1.292495 5 Li dzz + 141 -1.227590 7 Li dxx 4 1.207108 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.594077D-01 - MO Center= 8.2D-01, 4.0D+00, 8.3D-01, r^2= 4.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.627894D-01 + MO Center= 5.7D-01, 3.7D+00, 5.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.376243 7 Li s 73 1.267276 5 Li s - 9 -0.940040 1 Li pz 7 0.857086 1 Li px - 32 0.844204 2 H s 52 -0.599507 4 H s - 11 -0.461045 1 Li px 13 0.455180 1 Li pz - 66 0.453817 5 Li px 33 0.445117 2 H s + 9 -1.543638 1 Li pz 52 -1.541384 4 H s + 32 1.494080 2 H s 7 1.438356 1 Li px + 13 1.080104 1 Li pz 11 -1.051159 1 Li px + 69 0.886309 5 Li s 127 -0.889711 7 Li s + 33 0.571350 2 H s 53 -0.543927 4 H s - Vector 95 Occ=0.000000D+00 E= 4.730000D-01 - MO Center= -8.3D-01, -1.5D+00, -9.2D-01, r^2= 9.3D+00 + Vector 95 Occ=0.000000D+00 E= 4.738866D-01 + MO Center= -7.7D-01, -7.8D-01, -7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.128984 7 Li s 73 6.929068 5 Li s - 32 -5.369087 2 H s 33 -5.237181 2 H s - 52 5.102644 4 H s 127 5.108357 7 Li s - 69 -4.772849 5 Li s 53 4.473866 4 H s - 7 -4.205242 1 Li px 9 3.933184 1 Li pz + 73 7.245079 5 Li s 131 -7.150680 7 Li s + 32 -5.095022 2 H s 33 -5.076371 2 H s + 52 5.078594 4 H s 69 -4.872941 5 Li s + 53 4.822945 4 H s 127 4.843915 7 Li s + 9 4.121741 1 Li pz 7 -3.687318 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.924362D-01 - MO Center= -3.3D-01, -1.8D-01, -2.5D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.963466D-01 + MO Center= -5.5D-01, -1.3D+00, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.433336 1 Li dzz 24 3.248665 1 Li dxx - 9 2.854121 1 Li pz 97 2.727856 6 Li pz - 102 2.431189 6 Li s 95 2.229083 6 Li px - 7 2.138401 1 Li px 117 -1.935791 6 Li dzz - 6 -1.896330 1 Li s 53 1.866317 4 H s + 24 3.774230 1 Li dxx 29 3.721486 1 Li dzz + 7 3.378043 1 Li px 9 3.065206 1 Li pz + 95 2.976673 6 Li px 102 2.835742 6 Li s + 97 2.608992 6 Li pz 52 -2.353165 4 H s + 112 -2.326175 6 Li dxx 114 -2.242874 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.083774D-01 - MO Center= 4.8D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.977233D-01 + MO Center= 6.8D-01, 3.4D+00, 7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.779034 6 Li s 33 -5.356096 2 H s - 53 -5.349067 4 H s 94 2.415694 6 Li s - 99 -1.852486 6 Li px 101 -1.818608 6 Li pz - 68 1.723962 5 Li pz 124 1.728158 7 Li px - 88 1.629479 5 Li dzz 141 1.627707 7 Li dxx + 98 4.874423 6 Li s 33 -4.076584 2 H s + 53 -4.090756 4 H s 94 1.884778 6 Li s + 102 -1.380732 6 Li s 99 -1.285165 6 Li px + 101 -1.273039 6 Li pz 68 1.246890 5 Li pz + 124 1.236166 7 Li px 14 1.191117 1 Li s + + Vector 98 Occ=0.000000D+00 E= 5.324938D-01 + MO Center= 6.6D-01, 3.2D+00, 6.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.027413 2 H s 53 3.918141 4 H s + 98 -3.521675 6 Li s 42 3.294627 3 H s + 149 -3.244597 8 H s 102 -3.039120 6 Li s + 14 2.865168 1 Li s 150 2.652845 8 H s + 32 2.573884 2 H s 43 -2.586321 3 H s + + Vector 99 Occ=0.000000D+00 E= 5.355353D-01 + MO Center= -3.2D-01, -1.3D+00, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.387226 5 Li s 131 -3.160080 7 Li s + 124 2.601913 7 Li px 141 2.438850 7 Li dxx + 65 2.414355 5 Li s 68 -2.314647 5 Li pz + 88 -2.306295 5 Li dzz 7 2.237071 1 Li px + 9 -2.137187 1 Li pz 123 -2.103811 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.391212D-01 + MO Center= 1.4D-01, -7.0D-02, 1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.659378 4 H s 33 7.271974 2 H s + 52 5.326591 4 H s 102 5.230746 6 Li s + 32 4.885298 2 H s 98 -4.858784 6 Li s + 14 -3.214510 1 Li s 112 -2.949608 6 Li dxx + 117 -2.847176 6 Li dzz 95 2.714291 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.198899D-01 + MO Center= 1.9D-01, -1.4D+00, -3.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.383570 4 H s 32 8.853871 2 H s + 97 -3.798212 6 Li pz 95 3.489727 6 Li px + 33 3.268861 2 H s 68 3.139032 5 Li pz + 53 -3.122120 4 H s 65 3.056952 5 Li s + 123 -3.002207 7 Li s 124 -2.788130 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.362099D-01 + MO Center= -8.7D-02, -1.4D+00, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.576195 2 H s 52 7.604285 4 H s + 94 -5.959705 6 Li s 124 -3.586565 7 Li px + 6 -3.373261 1 Li s 68 -3.388172 5 Li pz + 33 3.224009 2 H s 95 3.081259 6 Li px + 97 2.791680 6 Li pz 53 2.777771 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.650681D-01 + MO Center= -3.5D-02, -1.3D+00, -2.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.982726 2 H s 38 0.832332 2 H py + 58 -0.814249 4 H py 52 -0.702891 4 H s + 73 0.406441 5 Li s 113 0.405642 6 Li dxy + 116 -0.403861 6 Li dyz 95 0.370567 6 Li px + 131 -0.367461 7 Li s 123 -0.364267 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.001958D-01 + MO Center= 4.0D-03, -1.3D+00, -6.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848721 4 H py 38 0.830509 2 H py + 14 -0.557470 1 Li s 102 0.531458 6 Li s + 32 0.520990 2 H s 87 -0.470418 5 Li dyz + 142 -0.455524 7 Li dxy 94 -0.423970 6 Li s + 52 0.410202 4 H s 116 0.361315 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.591659D-01 + MO Center= -4.0D-01, -1.5D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.041279 2 H s 52 -2.699140 4 H s + 9 -1.733673 1 Li pz 7 1.719168 1 Li px + 24 1.412509 1 Li dxx 29 -1.313139 1 Li dzz + 95 0.965711 6 Li px 57 0.874993 4 H px + 39 -0.862031 2 H pz 97 -0.811966 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.102335D-01 + MO Center= 2.0D-01, -1.3D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.312009 2 H s 53 -1.103204 4 H s + 95 1.066441 6 Li px 117 1.034766 6 Li dzz + 112 -1.029375 6 Li dxx 32 1.022765 2 H s + 97 -1.010989 6 Li pz 52 -0.977305 4 H s + 59 -0.812019 4 H pz 37 0.797248 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.222628D-01 + MO Center= -1.2D-01, -8.3D-01, -1.7D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.542203 1 Li s 52 -2.414846 4 H s + 32 -2.372294 2 H s 33 1.591866 2 H s + 53 1.545486 4 H s 98 -1.429938 6 Li s + 102 1.407963 6 Li s 14 -1.299189 1 Li s + 7 1.137370 1 Li px 9 1.106167 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311688D-01 + MO Center= 7.1D-01, 4.0D+00, 7.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.538361 6 Li s 98 -1.584850 6 Li s + 33 1.319244 2 H s 53 1.321368 4 H s + 131 -0.991000 7 Li s 73 -0.897535 5 Li s + 6 0.826008 1 Li s 32 -0.732439 2 H s + 52 -0.730920 4 H s 148 -0.725011 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.526874D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845115 3 H px 49 -0.848856 3 H pz + 154 -0.845351 8 H px 156 0.848739 8 H pz + 33 0.289978 2 H s 53 -0.267458 4 H s + 32 0.252775 2 H s 52 -0.237743 4 H s + 73 -0.182318 5 Li s 131 0.176520 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.535382D-01 + MO Center= 8.0D-01, 4.6D+00, 8.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.185465 3 H py 155 -1.186515 8 H py + 102 -0.461518 6 Li s 94 -0.378545 6 Li s + 131 0.373979 7 Li s 73 0.368599 5 Li s + 32 0.311640 2 H s 52 0.300865 4 H s + 14 -0.283167 1 Li s 10 0.211593 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.915389D-01 + MO Center= -1.7D-01, -1.4D+00, -8.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.631143 7 Li s 65 1.530469 5 Li s + 94 -1.115043 6 Li s 127 1.040051 7 Li s + 33 -0.998617 2 H s 115 0.986834 6 Li dyy + 53 -0.975880 4 H s 98 -0.965469 6 Li s + 69 0.941886 5 Li s 37 0.704651 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115154D+00 + MO Center= -7.4D-02, -1.4D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.986348 5 Li dxy 139 -0.812363 7 Li dyz + 81 0.791839 5 Li dyz 110 -0.687813 6 Li dyz + 136 -0.679843 7 Li dxy 107 0.502252 6 Li dxy + 84 -0.441941 5 Li dxy 145 0.365906 7 Li dyz + 87 -0.247371 5 Li dyz 116 0.225551 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119409D+00 + MO Center= -4.5D-01, -1.4D+00, 2.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.913583 7 Li dyz 107 0.864916 6 Li dxy + 110 0.766701 6 Li dyz 78 -0.731324 5 Li dxy + 136 -0.699751 7 Li dxy 81 -0.555561 5 Li dyz + 14 0.437059 1 Li s 145 0.418399 7 Li dyz + 113 -0.415986 6 Li dxy 116 -0.392094 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.126994D+00 + MO Center= -1.4D+00, -1.4D+00, 3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.879187 6 Li s 98 1.485145 6 Li s + 33 -1.476050 2 H s 102 -1.448773 6 Li s + 137 0.905737 7 Li dxz 32 -0.867353 2 H s + 95 -0.847367 6 Li px 73 0.790370 5 Li s + 140 0.694741 7 Li dzz 115 -0.639007 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130577D+00 + MO Center= 2.6D-01, -1.4D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.332907 4 H s 33 -2.077418 2 H s + 131 -1.722869 7 Li s 73 1.520047 5 Li s + 52 1.107393 4 H s 79 -1.019149 5 Li dxz + 32 -0.915290 2 H s 97 0.905739 6 Li pz + 68 -0.757858 5 Li pz 137 0.735570 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134340D+00 + MO Center= 3.4D-01, -1.3D+00, -6.7D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.065628 6 Li dyz 78 1.026544 5 Li dxy + 107 0.927041 6 Li dxy 139 0.864849 7 Li dyz + 102 0.848531 6 Li s 116 -0.637522 6 Li dyz + 113 -0.582778 6 Li dxy 84 -0.514709 5 Li dxy + 145 -0.428620 7 Li dyz 94 -0.340577 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140891D+00 + MO Center= -1.1D-01, -1.4D+00, 1.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.998101 6 Li dxy 139 0.968805 7 Li dyz + 78 -0.830251 5 Li dxy 110 -0.795955 6 Li dyz + 33 0.683605 2 H s 145 -0.502659 7 Li dyz + 81 0.448628 5 Li dyz 84 0.441220 5 Li dxy + 53 -0.430072 4 H s 113 -0.419929 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.144054D+00 + MO Center= -4.6D-01, -1.4D+00, -6.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886728 1 Li s 14 -3.781274 1 Li s + 10 1.922650 1 Li s 73 1.582807 5 Li s + 27 -1.562833 1 Li dyy 131 1.530288 7 Li s + 123 -0.889350 7 Li s 79 -0.876164 5 Li dxz + 23 -0.844506 1 Li dzz 29 -0.834974 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146197D+00 + MO Center= 3.5D-01, -1.3D+00, 2.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.445876 6 Li s 6 -3.130321 1 Li s + 65 2.432788 5 Li s 123 2.293419 7 Li s + 53 -2.023928 4 H s 98 1.994841 6 Li s + 14 1.982464 1 Li s 102 -1.865629 6 Li s + 33 -1.655223 2 H s 115 -1.660909 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160872D+00 + MO Center= -3.0D-01, -1.4D+00, -5.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.866343 4 H s 33 2.804104 2 H s + 65 2.792711 5 Li s 123 -2.750644 7 Li s + 32 1.791946 2 H s 52 -1.758801 4 H s + 69 1.460898 5 Li s 127 -1.353537 7 Li s + 135 0.992484 7 Li dxx 97 -0.959079 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.167296D+00 + MO Center= -6.3D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.233692 7 Li dxy 81 1.183480 5 Li dyz + 102 0.684768 6 Li s 142 -0.625591 7 Li dxy + 87 -0.597566 5 Li dyz 139 -0.542464 7 Li dyz + 78 -0.481737 5 Li dxy 107 0.470877 6 Li dxy + 110 0.451580 6 Li dyz 98 0.383200 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175036D+00 + MO Center= 5.2D-01, -1.3D+00, 6.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.864107 1 Li s 94 -1.773109 6 Li s + 108 1.779159 6 Li dxz 123 1.607063 7 Li s + 114 -1.510716 6 Li dxz 14 -1.326855 1 Li s + 65 1.227028 5 Li s 102 0.962682 6 Li s + 97 0.749630 6 Li pz 95 0.708369 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179286D+00 + MO Center= -2.5D-02, -1.4D+00, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.101366 5 Li dyz 136 -1.039445 7 Li dxy + 110 0.860848 6 Li dyz 107 -0.826868 6 Li dxy + 87 -0.614553 5 Li dyz 142 0.588585 7 Li dxy + 116 -0.537357 6 Li dyz 113 0.516329 6 Li dxy + 78 -0.317975 5 Li dxy 139 0.315170 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.191349D+00 + MO Center= -7.2D-01, -1.5D+00, -8.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.696431 5 Li s 123 -2.518954 7 Li s + 69 1.909633 5 Li s 127 -1.845415 7 Li s + 73 -1.772380 5 Li s 131 1.691366 7 Li s + 13 1.207551 1 Li pz 11 -1.189071 1 Li px + 86 -1.035826 5 Li dyy 85 -1.010446 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196613D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.332511 1 Li dyz 19 1.306681 1 Li dxy + 28 -0.765857 1 Li dyz 25 -0.752297 1 Li dxy + 6 0.707834 1 Li s 94 -0.550174 6 Li s + 14 -0.426676 1 Li s 27 -0.407337 1 Li dyy + 20 -0.400547 1 Li dxz 26 0.359948 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205436D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.283205 6 Li s 6 -3.762225 1 Li s + 10 -1.806068 1 Li s 112 -1.768902 6 Li dxx + 117 -1.772229 6 Li dzz 115 -1.696801 6 Li dyy + 27 1.655603 1 Li dyy 65 -1.635004 5 Li s + 26 -1.575034 1 Li dxz 123 -1.531033 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244631D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.416736 1 Li dxy 22 -1.394686 1 Li dyz + 25 -0.965301 1 Li dxy 28 0.953931 1 Li dyz + 145 0.378217 7 Li dyz 84 -0.371620 5 Li dxy + 87 0.222765 5 Li dyz 123 -0.215879 7 Li s + 142 -0.214524 7 Li dxy 67 0.202594 5 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276461D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.988494 5 Li s 131 -1.794184 7 Li s + 15 -1.156462 1 Li px 17 1.159794 1 Li pz + 33 1.058757 2 H s 52 0.988073 4 H s + 23 0.889180 1 Li dzz 123 -0.880121 7 Li s + 18 -0.864854 1 Li dxx 53 -0.789189 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330704D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.019509 5 Li s 123 4.994763 7 Li s + 14 4.131205 1 Li s 6 -3.588189 1 Li s + 94 -2.070922 6 Li s 131 -1.870607 7 Li s + 73 -1.770441 5 Li s 27 1.716053 1 Li dyy + 26 1.504394 1 Li dxz 33 -1.459314 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343992D+00 + MO Center= 7.5D-01, 4.4D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.423966 3 H s 148 -6.422937 8 H s + 47 2.794906 3 H px 49 2.788290 3 H pz + 154 2.795217 8 H px 156 2.788613 8 H pz + 14 1.683240 1 Li s 123 1.330857 7 Li s + 65 1.321292 5 Li s 102 -1.096371 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.410700D+00 + MO Center= -2.7D-01, -1.4D+00, -6.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.753510 5 Li s 123 4.986518 7 Li s + 94 -3.285203 6 Li s 83 -2.298484 5 Li dxx + 86 -2.135317 5 Li dyy 88 -2.055159 5 Li dzz + 146 -2.006215 7 Li dzz 98 -1.921892 6 Li s + 144 -1.863569 7 Li dyy 141 -1.787618 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.451449D+00 + MO Center= -3.5D-01, -1.4D+00, 5.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.476018 7 Li s 65 -9.087675 5 Li s + 146 -3.829026 7 Li dzz 141 -3.808884 7 Li dxx + 144 -3.587241 7 Li dyy 83 3.316603 5 Li dxx + 88 3.326670 5 Li dzz 86 3.098534 5 Li dyy + 135 -2.211174 7 Li dxx 33 2.004783 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507888D+00 + MO Center= -4.1D-01, -1.4D+00, -6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.401213 5 Li s 123 11.536391 7 Li s + 6 7.506226 1 Li s 94 6.528605 6 Li s + 88 -5.040541 5 Li dzz 33 4.703442 2 H s + 53 4.710445 4 H s 141 -4.699146 7 Li dxx + 83 -4.274322 5 Li dxx 86 -4.246609 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535243D+00 + MO Center= 5.4D-01, -1.3D+00, 4.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.194059 6 Li s 112 -6.946504 6 Li dxx + 117 -6.931686 6 Li dzz 65 -6.248807 5 Li s + 115 -6.241091 6 Li dyy 6 6.142319 1 Li s + 123 -5.635609 7 Li s 109 -3.650766 6 Li dyy + 90 -3.398282 6 Li s 106 -3.017554 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542266D+00 + MO Center= -5.4D-01, -1.4D+00, -3.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.670354 7 Li s 65 12.275375 5 Li s + 141 4.641303 7 Li dxx 88 -4.504826 5 Li dzz + 146 4.293509 7 Li dzz 83 -4.148832 5 Li dxx + 144 4.038377 7 Li dyy 86 -3.919136 5 Li dyy + 138 2.414132 7 Li dyy 80 -2.328521 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631261D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.348261 1 Li s 24 -7.754637 1 Li dxx + 29 -7.777370 1 Li dzz 94 -7.716559 6 Li s + 27 -6.475739 1 Li dyy 21 -3.980185 1 Li dyy + 2 -3.661505 1 Li s 117 3.532117 6 Li dzz + 112 3.513783 6 Li dxx 18 -3.258545 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.248822D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.876517 6 Li s 41 -1.432955 3 H s + 148 -1.423969 8 H s 131 -1.398230 7 Li s + 73 -1.314149 5 Li s 33 1.152630 2 H s + 40 1.122955 3 H s 53 1.127240 4 H s + 147 1.122583 8 H s 42 1.041227 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368338D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.707563 3 H s 148 -3.706670 8 H s + 102 2.235346 6 Li s 42 -1.971123 3 H s + 149 1.977772 8 H s 14 -1.701588 1 Li s + 150 -1.377499 8 H s 43 1.338821 3 H s + 40 -1.097976 3 H s 147 1.098314 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430076D+00 + MO Center= 2.5D-01, -1.4D+00, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.413056 4 H s 32 4.406902 2 H s + 51 -2.437612 4 H s 31 -1.970550 2 H s + 68 -1.789347 5 Li pz 97 1.469590 6 Li pz + 124 -1.455987 7 Li px 53 1.410677 4 H s + 117 -1.352034 6 Li dzz 50 1.309689 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.446819D+00 + MO Center= -2.4D-01, -1.4D+00, 2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.474940 2 H s 52 -4.297389 4 H s + 31 -2.402834 2 H s 51 1.902916 4 H s + 95 1.777945 6 Li px 33 1.625138 2 H s + 124 -1.618021 7 Li px 97 -1.483378 6 Li pz + 30 1.304764 2 H s 68 1.249005 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237046D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.938656 6 Li s 41 -0.560383 3 H s + 148 -0.548597 8 H s 44 -0.517551 3 H px + 151 0.519265 8 H px 46 -0.516318 3 H pz + 153 0.518037 8 H pz 98 -0.434293 6 Li s + 131 -0.431780 7 Li s 73 -0.411769 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543598D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.813821 7 Li s 73 0.801759 5 Li s + 44 0.591117 3 H px 46 -0.593044 3 H pz + 151 0.587259 8 H px 153 -0.589108 8 H pz + 17 0.292234 1 Li pz 15 -0.286646 1 Li px + 47 -0.284273 3 H px 49 0.285244 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563761D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.373459 6 Li s 33 -1.123523 2 H s + 53 -1.099581 4 H s 45 -0.828581 3 H py + 152 -0.831348 8 H py 48 0.408039 3 H py + 155 0.407338 8 H py 99 -0.336995 6 Li px + 101 -0.335837 6 Li pz 14 0.315993 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.698178D+00 + MO Center= -2.9D-03, -1.4D+00, -7.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881140 2 H py 55 -0.875143 4 H py + 38 -0.555462 2 H py 58 0.549652 4 H py + 116 0.129070 6 Li dyz 113 -0.128369 6 Li dxy + 87 -0.104618 5 Li dyz 142 0.103273 7 Li dxy + 32 -0.098977 2 H s 33 -0.086553 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.722599D+00 + MO Center= 1.1D-02, -1.4D+00, -2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.884479 4 H py 35 0.879659 2 H py + 38 -0.570415 2 H py 58 -0.571475 4 H py + 96 0.140820 6 Li py 87 0.138495 5 Li dyz + 142 0.135545 7 Li dxy 102 -0.112649 6 Li s + 116 -0.102757 6 Li dyz 113 -0.098341 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825686D+00 + MO Center= 2.1D-01, -1.4D+00, -3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.489422 1 Li s 54 -0.936650 4 H px + 36 -0.714239 2 H pz 57 0.703507 4 H px + 7 0.657919 1 Li px 52 -0.611828 4 H s + 10 -0.605666 1 Li s 39 0.537326 2 H pz + 9 0.486257 1 Li pz 102 0.477201 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.838010D+00 + MO Center= -2.6D-01, -1.4D+00, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.991794 2 H pz 131 0.931211 7 Li s + 73 -0.906825 5 Li s 54 -0.794107 4 H px + 39 -0.755273 2 H pz 32 0.745875 2 H s + 9 -0.696971 1 Li pz 52 -0.661806 4 H s + 57 0.602425 4 H px 17 -0.551512 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848565D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642655 8 H px 153 0.645192 8 H pz + 44 0.639229 3 H px 46 -0.641696 3 H pz + 156 -0.468007 8 H pz 47 -0.464694 3 H px + 49 0.466479 3 H pz 154 0.466154 8 H px + 73 0.086952 5 Li s 131 -0.084652 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849314D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902366 3 H py 152 -0.898434 8 H py + 48 -0.656497 3 H py 155 0.652861 8 H py + 102 0.203377 6 Li s 131 -0.152994 7 Li s + 73 -0.140272 5 Li s 10 -0.097761 1 Li s + 14 0.093420 1 Li s 32 -0.088592 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.994004D+00 + MO Center= 5.5D-01, -1.4D+00, -6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.508215 5 Li s 56 -1.111054 4 H pz + 59 1.007289 4 H pz 94 -0.798917 6 Li s + 123 -0.782904 7 Li s 34 0.655001 2 H px + 37 -0.598524 2 H px 86 -0.454855 5 Li dyy + 131 0.436823 7 Li s 73 -0.407369 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.004295D+00 + MO Center= -5.1D-01, -1.4D+00, 6.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.752022 6 Li s 123 -1.567799 7 Li s + 34 1.037933 2 H px 37 -0.953772 2 H px + 65 -0.902202 5 Li s 115 -0.758508 6 Li dyy + 117 -0.620783 6 Li dzz 6 0.575070 1 Li s + 56 0.530043 4 H pz 112 -0.525554 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316661D+00 + MO Center= -2.7D-01, -1.4D+00, -1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.129950 6 Li s 123 2.997262 7 Li s + 65 2.885249 5 Li s 6 -1.546228 1 Li s + 33 -0.972013 2 H s 53 -0.938023 4 H s + 89 -0.932666 6 Li s 118 -0.870853 7 Li s + 60 -0.832819 5 Li s 90 0.744074 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.337960D+00 + MO Center= -6.8D-01, -1.5D+00, -7.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.352974 5 Li s 123 -3.303867 7 Li s + 60 -1.145251 5 Li s 118 1.132573 7 Li s + 61 0.912069 5 Li s 119 -0.903847 7 Li s + 73 0.862518 5 Li s 131 -0.856214 7 Li s + 83 -0.840992 5 Li dxx 86 -0.840873 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371411D+00 + MO Center= -7.7D-01, -1.5D+00, -8.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.290980 1 Li s 65 1.662157 5 Li s + 123 1.578932 7 Li s 1 -1.234267 1 Li s + 102 -1.041083 6 Li s 2 1.020179 1 Li s + 98 0.852824 6 Li s 27 -0.822027 1 Li dyy + 24 -0.771214 1 Li dxx 29 -0.768453 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.428072D+00 + MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.660321 1 Li s 94 2.639316 6 Li s + 89 -1.192558 6 Li s 90 1.070070 6 Li s + 1 -0.863854 1 Li s 106 -0.712263 6 Li dxx + 111 -0.706153 6 Li dzz 27 -0.694765 1 Li dyy + 24 -0.676522 1 Li dxx 29 -0.672055 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 6.039302D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642519 3 H s 148 -1.643686 8 H s + 47 0.934095 3 H px 49 0.931889 3 H pz + 154 0.933447 8 H px 156 0.931225 8 H pz + 44 -0.820833 3 H px 46 -0.818897 3 H pz + 151 -0.820050 8 H px 153 -0.818096 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782072D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781797D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586975 5 Li s 61 0.436836 5 Li s + 118 0.586959 7 Li s 119 0.436901 7 Li s + 123 0.069140 7 Li s 33 0.055205 2 H s + 131 -0.051990 7 Li s 141 -0.039532 7 Li dxx + 146 -0.034312 7 Li dzz 144 -0.032062 7 Li dyy + 98 -0.029386 6 Li s 32 0.027908 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780578D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781006D+00 + MO Center= 1.6D+00, -1.4D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586968 7 Li s 119 0.436796 7 Li s + 60 0.586965 5 Li s 61 0.436862 5 Li s + 65 0.069844 5 Li s 53 0.053072 4 H s + 73 -0.050428 5 Li s 88 -0.039948 5 Li dzz + 83 -0.034350 5 Li dxx 86 -0.032113 5 Li dyy + 98 -0.029161 6 Li s 52 0.027931 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771996D+00 - MO Center= 8.8D-01, -7.6D-01, 8.7D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772086D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587382 6 Li s 90 0.434290 6 Li s + 89 0.587382 6 Li s 90 0.434280 6 Li s + 94 0.075197 6 Li s 33 0.048831 2 H s + 53 0.047362 4 H s 112 -0.045614 6 Li dxx + 117 -0.045642 6 Li dzz 115 -0.037619 6 Li dyy + 102 -0.030318 6 Li s 32 0.025665 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751477D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751653D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587411 1 Li s 2 0.432848 1 Li s + 1 0.587407 1 Li s 2 0.432875 1 Li s + 6 0.100081 1 Li s 29 -0.049561 1 Li dzz + 24 -0.049159 1 Li dxx 27 -0.041021 1 Li dyy + 14 -0.039395 1 Li s 98 -0.027088 6 Li s + 10 0.025476 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.419851D-01 - MO Center= 9.2D-01, 4.5D+00, 9.3D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.368140D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246438 3 H s 148 0.247123 8 H s - 102 0.210966 6 Li s 42 0.199884 3 H s - 40 0.182406 3 H s 147 0.181746 8 H s - 149 0.178158 8 H s + 41 0.247235 3 H s 148 0.247530 8 H s + 42 0.191591 3 H s 40 0.182183 3 H s + 149 0.182919 8 H s 147 0.181866 8 H s + 102 0.144570 6 Li s 73 -0.064712 5 Li s + 131 -0.062944 7 Li s 98 0.056478 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900835D-01 - MO Center= -7.4D-02, -1.3D+00, -9.4D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.901043D-01 + MO Center= -1.2D-01, -1.4D+00, 4.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.349208 4 H s 32 0.347271 2 H s - 31 0.165286 2 H s 51 0.165819 4 H s - 6 0.162197 1 Li s + 32 0.365941 2 H s 52 0.330530 4 H s + 31 0.173102 2 H s 6 0.162879 1 Li s + 51 0.157848 4 H s 94 0.145371 6 Li s + 30 0.120707 2 H s 50 0.110385 4 H s + 90 -0.084316 6 Li s 123 0.083289 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.630099D-01 - MO Center= -7.9D-02, -1.3D+00, -8.4D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630121D-01 + MO Center= 6.2D-02, -1.4D+00, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372769 2 H s 52 -0.369712 4 H s - 31 0.186156 2 H s 51 -0.185348 4 H s + 52 -0.381948 4 H s 32 0.357467 2 H s + 51 -0.192217 4 H s 31 0.179241 2 H s + 65 -0.132666 5 Li s 50 -0.128953 4 H s + 123 0.122196 7 Li s 30 0.119887 2 H s + 61 0.059793 5 Li s 119 -0.056132 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580888D-01 - MO Center= 3.8D-02, -1.7D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.581038D-01 + MO Center= -1.7D+00, -1.5D+00, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.526714 5 Li s 65 0.485196 5 Li s - 127 0.382394 7 Li s 123 0.337771 7 Li s - 102 -0.317915 6 Li s 73 0.287032 5 Li s - 53 -0.248681 4 H s 68 -0.214611 5 Li pz - 33 -0.166075 2 H s + 127 0.517324 7 Li s 123 0.471761 7 Li s + 69 0.400611 5 Li s 65 0.358008 5 Li s + 102 -0.305151 6 Li s 131 0.260592 7 Li s + 33 -0.252118 2 H s 124 -0.206255 7 Li px + 53 -0.180380 4 H s 68 -0.153579 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549024D-01 - MO Center= -1.9D+00, -1.6D+00, 1.1D-01, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550149D-01 + MO Center= -1.4D-01, -1.5D+00, -1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.576273 7 Li s 73 -0.488976 5 Li s - 123 0.480689 7 Li s 127 0.477159 7 Li s - 65 -0.338826 5 Li s 69 -0.318005 5 Li s - 33 -0.266347 2 H s 15 0.240926 1 Li px - 124 -0.234556 7 Li px 17 -0.232896 1 Li pz + 73 0.562479 5 Li s 131 -0.524321 7 Li s + 65 0.467062 5 Li s 69 0.457866 5 Li s + 123 -0.358508 7 Li s 127 -0.345253 7 Li s + 53 -0.253149 4 H s 17 0.246141 1 Li pz + 68 -0.233572 5 Li pz 15 -0.228650 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.446981D-01 - MO Center= 1.6D+00, -5.6D-01, 1.5D+00, r^2= 8.7D+00 + Vector 10 Occ=0.000000D+00 E=-1.458727D-01 + MO Center= 1.7D+00, -1.2D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.680309 6 Li s 14 -0.544034 1 Li s - 102 0.339038 6 Li s 94 0.320835 6 Li s - 10 -0.202279 1 Li s 6 -0.195280 1 Li s - 99 0.163048 6 Li px 101 0.154643 6 Li pz + 98 0.770650 6 Li s 14 -0.544239 1 Li s + 102 0.376761 6 Li s 94 0.271513 6 Li s + 10 -0.255822 1 Li s 6 -0.176520 1 Li s + 97 0.148115 6 Li pz 95 0.142159 6 Li px + 73 0.140716 5 Li s 114 0.130605 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.250883D-01 - MO Center= -1.9D-01, -1.9D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253521D-01 + MO Center= -2.3D-01, -1.8D+00, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.475985 6 Li s 14 0.467829 1 Li s - 98 0.354279 6 Li s 100 -0.312001 6 Li py - 53 -0.247814 4 H s 33 -0.232945 2 H s - 10 0.211993 1 Li s 71 -0.201141 5 Li py - 129 -0.189467 7 Li py + 14 0.352189 1 Li s 100 -0.333137 6 Li py + 102 -0.313828 6 Li s 98 0.285886 6 Li s + 129 -0.206898 7 Li py 71 -0.190614 5 Li py + 53 -0.182428 4 H s 33 -0.168020 2 H s + 10 0.152618 1 Li s 12 -0.124263 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.224870D-01 - MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229246D-01 + MO Center= -1.2D+00, -1.2D+00, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.982438 1 Li s 10 0.934858 1 Li s - 131 -0.432302 7 Li s 73 -0.397109 5 Li s - 33 -0.214727 2 H s 53 -0.213428 4 H s - 70 -0.182053 5 Li px 6 0.178298 1 Li s - 130 -0.177438 7 Li pz 100 0.159364 6 Li py + 14 1.111924 1 Li s 10 0.897037 1 Li s + 73 -0.475763 5 Li s 131 -0.408476 7 Li s + 53 -0.273659 4 H s 33 -0.260176 2 H s + 6 0.207278 1 Li s 130 -0.179833 7 Li pz + 70 -0.177115 5 Li px 95 0.145753 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081848D-01 - MO Center= 1.3D-01, -1.1D+00, 8.3D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081460D-01 + MO Center= 1.7D-01, -1.3D+00, 1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.609150 4 H s 33 0.579104 2 H s - 101 -0.460298 6 Li pz 99 0.452087 6 Li px - 73 -0.323469 5 Li s 131 0.315353 7 Li s - 70 0.308554 5 Li px 130 -0.302594 7 Li pz - 105 -0.191331 6 Li pz 103 0.187175 6 Li px + 33 0.591080 2 H s 53 -0.584406 4 H s + 99 0.450045 6 Li px 101 -0.446961 6 Li pz + 70 0.325167 5 Li px 130 -0.321241 7 Li pz + 131 0.279994 7 Li s 73 -0.266278 5 Li s + 105 -0.156792 6 Li pz 128 -0.151334 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.036503D-01 - MO Center= -7.0D-01, -1.6D+00, -7.4D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037604D-01 + MO Center= -6.7D-01, -1.5D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.468836 5 Li py 129 -0.460483 7 Li py - 131 -0.184837 7 Li s 67 0.182994 5 Li py - 125 -0.182527 7 Li py 73 0.177195 5 Li s - 70 -0.159164 5 Li px 130 0.155028 7 Li pz + 71 0.499614 5 Li py 129 -0.498360 7 Li py + 131 -0.361967 7 Li s 73 0.351106 5 Li s + 125 -0.193900 7 Li py 67 0.191934 5 Li py + 17 0.122254 1 Li pz 15 -0.119553 1 Li px + 63 0.090798 5 Li py 121 -0.089882 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.944662D-02 - MO Center= 1.3D-01, -7.3D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.981490D-02 + MO Center= 3.8D-01, -9.8D-01, 3.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.106921 6 Li s 33 -1.418950 2 H s - 53 -1.394775 4 H s 14 -0.770149 1 Li s - 98 0.705782 6 Li s 100 -0.668916 6 Li py - 43 0.629666 3 H s 150 -0.555089 8 H s - 69 0.543803 5 Li s 127 0.522991 7 Li s + 33 0.917071 2 H s 53 0.919343 4 H s + 100 0.893265 6 Li py 43 -0.680599 3 H s + 14 -0.676269 1 Li s 150 0.596994 8 H s + 98 -0.518338 6 Li s 102 0.447749 6 Li s + 12 -0.374584 1 Li py 127 -0.336291 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.563866D-02 - MO Center= 4.5D-01, -8.8D-01, 4.9D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.745088D-02 + MO Center= 3.7D-01, -8.4D-01, 3.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.733409 1 Li s 102 -1.267003 6 Li s - 100 -0.945512 6 Li py 98 0.898154 6 Li s - 12 0.408649 1 Li py 73 -0.390226 5 Li s - 131 -0.389006 7 Li s 104 -0.340217 6 Li py - 150 -0.304478 8 H s 43 0.296944 3 H s + 102 2.740744 6 Li s 14 -1.912447 1 Li s + 33 -0.975929 2 H s 53 -0.971823 4 H s + 103 -0.539820 6 Li px 105 -0.530189 6 Li pz + 127 0.527402 7 Li s 69 0.513420 5 Li s + 128 0.499039 7 Li px 72 0.489474 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.681503D-02 - MO Center= 4.1D-01, -8.9D-01, 3.8D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645065D-02 + MO Center= 4.3D-01, -1.2D+00, 4.1D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.835997 7 Li s 73 -1.998234 5 Li s - 53 1.500358 4 H s 33 -1.338803 2 H s - 17 -1.264148 1 Li pz 15 1.009764 1 Li px - 14 -0.932709 1 Li s 101 0.889638 6 Li pz - 99 -0.742840 6 Li px 134 -0.691900 7 Li pz + 131 -3.040390 7 Li s 73 2.874381 5 Li s + 53 -1.503886 4 H s 33 1.441837 2 H s + 17 1.247656 1 Li pz 15 -1.186399 1 Li px + 101 -0.824128 6 Li pz 99 0.799336 6 Li px + 134 0.699394 7 Li pz 69 0.685433 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.617678D-02 - MO Center= 2.1D-01, 6.2D-02, 1.1D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.407984D-02 + MO Center= -4.6D-01, -7.1D-01, -4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.055026 1 Li s 73 -2.761102 5 Li s - 131 -2.167654 7 Li s 43 1.086745 3 H s - 150 -1.036700 8 H s 15 0.949356 1 Li px - 102 -0.878171 6 Li s 33 -0.799296 2 H s - 17 0.637092 1 Li pz 76 -0.597240 5 Li pz + 14 8.008544 1 Li s 73 -3.295730 5 Li s + 131 -2.935996 7 Li s 15 1.243748 1 Li px + 102 -1.139433 6 Li s 17 1.081996 1 Li pz + 33 -0.897054 2 H s 53 -0.870775 4 H s + 76 -0.762133 5 Li pz 132 -0.701485 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.132365D-02 - MO Center= 8.6D-02, 5.3D-01, 1.6D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.183052D-02 + MO Center= 1.1D-01, 4.8D-02, 9.3D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.363650 6 Li s 73 -1.807205 5 Li s - 131 -1.776575 7 Li s 14 0.907904 1 Li s - 150 0.683057 8 H s 12 -0.653910 1 Li py - 76 -0.536681 5 Li pz 103 -0.537567 6 Li px - 132 -0.531126 7 Li px 43 -0.511842 3 H s + 102 5.201394 6 Li s 14 -2.150712 1 Li s + 73 -1.342795 5 Li s 131 -1.263489 7 Li s + 150 0.915680 8 H s 12 -0.890013 1 Li py + 43 -0.889453 3 H s 103 -0.797976 6 Li px + 105 -0.774512 6 Li pz 16 -0.637811 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.716696D-02 - MO Center= 8.1D-01, -3.9D-01, 8.1D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.525238D-02 + MO Center= 1.4D+00, -5.3D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.585495 6 Li s 131 -0.998911 7 Li s - 73 -0.973946 5 Li s 12 0.926179 1 Li py - 98 -0.740156 6 Li s 150 0.727494 8 H s - 43 -0.554337 3 H s 16 0.520910 1 Li py - 129 -0.484868 7 Li py 71 -0.474799 5 Li py + 102 6.334777 6 Li s 14 -4.236800 1 Li s + 150 0.878736 8 H s 12 0.754396 1 Li py + 43 -0.750875 3 H s 73 -0.694211 5 Li s + 103 -0.696627 6 Li px 105 -0.687329 6 Li pz + 17 -0.631630 1 Li pz 98 -0.595102 6 Li s - Vector 21 Occ=0.000000D+00 E=-6.035500D-02 - MO Center= 1.4D-01, -1.6D+00, 7.9D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.106352D-02 + MO Center= -1.2D-01, -6.9D-01, -8.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.054206 1 Li s 102 -2.271039 6 Li s - 98 1.727775 6 Li s 33 -1.695161 2 H s - 53 -1.667642 4 H s 43 -1.152000 3 H s - 150 0.879700 8 H s 103 0.640770 6 Li px - 105 0.622143 6 Li pz 17 0.558687 1 Li pz + 102 3.805413 6 Li s 98 2.888372 6 Li s + 14 -2.193046 1 Li s 33 -1.978588 2 H s + 53 -1.924919 4 H s 43 -1.133389 3 H s + 73 -0.932058 5 Li s 101 -0.921209 6 Li pz + 99 -0.907019 6 Li px 150 0.782804 8 H s - Vector 22 Occ=0.000000D+00 E=-5.597117D-02 - MO Center= 5.8D-01, -8.3D-01, 1.3D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.611635D-02 + MO Center= 3.4D-01, -9.1D-01, 6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.659228 5 Li s 131 -7.650529 7 Li s - 105 1.783520 6 Li pz 103 -1.697582 6 Li px - 132 -1.597800 7 Li px 76 1.589249 5 Li pz - 127 -1.521436 7 Li s 17 1.448425 1 Li pz - 69 1.444000 5 Li s 15 -1.393642 1 Li px + 131 -9.007338 7 Li s 73 8.571643 5 Li s + 17 1.949285 1 Li pz 15 -1.884506 1 Li px + 132 -1.840866 7 Li px 103 -1.780176 6 Li px + 76 1.758500 5 Li pz 105 1.702440 6 Li pz + 127 -1.500858 7 Li s 69 1.492852 5 Li s - Vector 23 Occ=0.000000D+00 E=-5.426027D-02 - MO Center= -1.4D+00, -1.7D+00, -1.6D+00, r^2= 6.2D+01 + Vector 23 Occ=0.000000D+00 E=-5.381512D-02 + MO Center= -9.8D-01, -1.5D+00, -9.5D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.775286 7 Li s 102 -1.488727 6 Li s - 14 -1.397220 1 Li s 73 1.105886 5 Li s - 17 -0.661967 1 Li pz 69 -0.569866 5 Li s - 10 0.364623 1 Li s 123 -0.352048 7 Li s - 53 0.350005 4 H s 103 0.349126 6 Li px + 102 4.689882 6 Li s 73 -3.215763 5 Li s + 131 -1.898474 7 Li s 10 -0.993025 1 Li s + 105 -0.977921 6 Li pz 103 -0.769199 6 Li px + 98 0.670007 6 Li s 14 -0.584853 1 Li s + 76 -0.526468 5 Li pz 127 0.522735 7 Li s - Vector 24 Occ=0.000000D+00 E=-4.960217D-02 - MO Center= -8.9D-01, -1.6D+00, -1.4D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.032492D-02 + MO Center= 1.6D+00, 2.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.497297 7 Li s 73 9.242878 5 Li s - 17 2.997069 1 Li pz 15 -2.668177 1 Li px - 132 -2.204487 7 Li px 76 2.148598 5 Li pz - 69 1.834379 5 Li s 74 -1.633411 5 Li px - 127 -1.634283 7 Li s 105 1.512252 6 Li pz + 102 13.725882 6 Li s 14 -9.779630 1 Li s + 98 3.206779 6 Li s 105 -2.775086 6 Li pz + 103 -2.660558 6 Li px 10 -2.485409 1 Li s + 73 -2.496584 5 Li s 150 2.074726 8 H s + 43 -2.058932 3 H s 17 -1.929083 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.924682D-02 - MO Center= -7.9D-01, -9.5D-01, -1.5D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.871207D-02 + MO Center= -1.3D+00, -1.5D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.652401 1 Li s 73 -2.446151 5 Li s - 150 1.754035 8 H s 43 -1.674959 3 H s - 10 -1.657826 1 Li s 131 1.325249 7 Li s - 102 -1.224721 6 Li s 15 1.081236 1 Li px - 127 0.815338 7 Li s 76 -0.695354 5 Li pz + 131 -8.376550 7 Li s 73 7.873559 5 Li s + 15 -2.619131 1 Li px 17 2.584682 1 Li pz + 132 -1.952881 7 Li px 76 1.862909 5 Li pz + 127 -1.796263 7 Li s 69 1.747234 5 Li s + 134 1.514306 7 Li pz 74 -1.383064 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.643508D-02 - MO Center= 1.5D-01, -4.0D-01, 1.0D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.757077D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.288444 1 Li s 73 -7.549728 5 Li s - 131 -4.501262 7 Li s 10 2.575980 1 Li s - 150 1.886127 8 H s 43 -1.746314 3 H s - 74 1.734960 5 Li px 102 -1.732618 6 Li s - 15 1.703021 1 Li px 76 -1.412248 5 Li pz + 14 4.684534 1 Li s 131 -3.266809 7 Li s + 10 2.906772 1 Li s 73 -2.718062 5 Li s + 98 1.152683 6 Li s 134 1.140868 7 Li pz + 33 -1.101671 2 H s 53 -1.078039 4 H s + 74 1.072811 5 Li px 127 -0.853367 7 Li s - Vector 27 Occ=0.000000D+00 E=-4.596839D-02 - MO Center= 9.6D-02, -1.4D+00, 7.6D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.461669D-02 + MO Center= 7.0D-01, -1.3D+00, 3.3D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.602574 7 Li s 73 18.079377 5 Li s - 17 6.587292 1 Li pz 15 -6.307926 1 Li px - 134 3.234591 7 Li pz 74 -2.820230 5 Li px - 132 -2.702214 7 Li px 76 2.506178 5 Li pz - 103 -2.498788 6 Li px 105 2.468219 6 Li pz + 131 -20.365939 7 Li s 73 20.142060 5 Li s + 17 7.035097 1 Li pz 15 -6.888075 1 Li px + 134 3.446782 7 Li pz 74 -3.426884 5 Li px + 76 2.785769 5 Li pz 132 -2.764827 7 Li px + 103 -2.550215 6 Li px 105 2.511414 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.309431D-02 - MO Center= -7.0D-01, -1.2D+00, -8.7D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.281479D-02 + MO Center= -7.6D-01, -1.4D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.510451 7 Li s 73 7.080611 5 Li s - 17 2.869820 1 Li pz 15 -2.666888 1 Li px - 134 1.663447 7 Li pz 74 -1.594800 5 Li px - 75 0.943435 5 Li py 133 -0.896271 7 Li py - 14 0.862432 1 Li s 132 -0.778739 7 Li px + 131 -3.733083 7 Li s 73 3.523425 5 Li s + 17 1.539733 1 Li pz 15 -1.499167 1 Li px + 133 -1.114526 7 Li py 75 1.064771 5 Li py + 134 0.866845 7 Li pz 74 -0.819291 5 Li px + 132 -0.475863 7 Li px 76 0.450315 5 Li pz - Vector 29 Occ=0.000000D+00 E=-4.079198D-02 - MO Center= -1.1D-02, 1.3D-01, 3.7D-02, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.827960D-02 + MO Center= 4.9D-01, -1.3D+00, 4.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.570753 1 Li s 102 -33.431248 6 Li s - 103 5.978272 6 Li px 10 5.827258 1 Li s - 105 5.850344 6 Li pz 131 -5.235873 7 Li s - 15 5.183279 1 Li px 17 5.203742 1 Li pz - 73 -4.901965 5 Li s 16 3.754149 1 Li py + 14 40.023170 1 Li s 102 -18.353628 6 Li s + 73 -10.754198 5 Li s 131 -10.770508 7 Li s + 10 5.729038 1 Li s 17 4.406490 1 Li pz + 15 4.359739 1 Li px 103 3.671470 6 Li px + 105 3.641261 6 Li pz 98 -3.361152 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.610729D-02 - MO Center= -8.7D-01, -6.7D-01, -8.8D-01, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.575821D-02 + MO Center= -9.4D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.614738 6 Li s 131 -8.958780 7 Li s - 73 -8.270976 5 Li s 14 7.524273 1 Li s - 132 -1.801235 7 Li px 76 -1.708389 5 Li pz - 10 1.662004 1 Li s 43 1.603578 3 H s - 69 -1.508738 5 Li s 127 -1.469584 7 Li s + 102 14.912517 6 Li s 131 -5.420305 7 Li s + 73 -4.975702 5 Li s 14 -4.871810 1 Li s + 98 4.225727 6 Li s 15 -2.057387 1 Li px + 17 -1.980685 1 Li pz 104 -1.846079 6 Li py + 103 -1.804610 6 Li px 33 -1.671003 2 H s - Vector 31 Occ=0.000000D+00 E=-3.422135D-02 - MO Center= -3.5D-01, -2.1D+00, -2.6D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.147955D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -24.517760 6 Li s 14 23.368895 1 Li s - 98 -5.270791 6 Li s 17 3.701185 1 Li pz - 104 3.642483 6 Li py 103 3.345899 6 Li px - 105 3.319720 6 Li pz 15 3.263040 1 Li px - 10 2.140918 1 Li s 53 2.015831 4 H s + 14 21.073888 1 Li s 131 -10.338276 7 Li s + 73 -10.251729 5 Li s 76 -3.623914 5 Li pz + 132 -3.569358 7 Li px 17 3.519652 1 Li pz + 15 3.464358 1 Li px 98 -2.913363 6 Li s + 16 1.297494 1 Li py 10 1.184839 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.232856D-02 - MO Center= -9.9D-01, -1.8D+00, -1.1D+00, r^2= 9.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.800275D-02 + MO Center= 5.0D-01, 1.6D-01, 5.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.014296 6 Li s 131 -14.034904 7 Li s - 73 -12.349064 5 Li s 14 9.900090 1 Li s - 132 -4.563975 7 Li px 76 -4.452687 5 Li pz - 105 -2.428477 6 Li pz 103 -2.314501 6 Li px - 98 -2.238494 6 Li s 17 1.752092 1 Li pz + 102 27.105054 6 Li s 14 -17.966490 1 Li s + 73 -5.319091 5 Li s 103 -5.192967 6 Li px + 105 -5.059117 6 Li pz 33 4.057478 2 H s + 53 3.874882 4 H s 17 -3.555592 1 Li pz + 131 -3.353784 7 Li s 98 -3.190028 6 Li s - Vector 33 Occ=0.000000D+00 E=-2.825307D-02 - MO Center= -8.0D-01, -1.5D+00, -6.3D-01, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.737409D-02 + MO Center= -1.7D+00, -3.8D-01, -1.6D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.426803 1 Li s 102 -6.241332 6 Li s - 16 -3.775459 1 Li py 131 -2.803109 7 Li s - 133 2.601854 7 Li py 17 2.573739 1 Li pz - 75 2.479971 5 Li py 15 1.861484 1 Li px - 73 -1.283453 5 Li s 103 1.273315 6 Li px + 102 27.643425 6 Li s 14 -23.028848 1 Li s + 103 -4.031331 6 Li px 105 -3.900483 6 Li pz + 15 -3.308453 1 Li px 98 3.279280 6 Li s + 16 -3.250347 1 Li py 131 -3.034000 7 Li s + 17 -3.015629 1 Li pz 150 -2.113480 8 H s - Vector 34 Occ=0.000000D+00 E=-2.742675D-02 - MO Center= 9.4D-01, -8.5D-01, 7.8D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.698952D-02 + MO Center= -5.1D-01, -2.2D+00, -5.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.302566 5 Li s 131 -8.542463 7 Li s - 15 -7.145683 1 Li px 17 7.032148 1 Li pz - 105 -4.726359 6 Li pz 103 4.564308 6 Li px - 74 -4.404225 5 Li px 134 4.271230 7 Li pz - 53 1.713380 4 H s 33 -1.569358 2 H s + 14 4.313430 1 Li s 98 -4.139265 6 Li s + 33 3.469918 2 H s 53 3.266516 4 H s + 16 -3.217657 1 Li py 73 -3.169825 5 Li s + 75 2.294541 5 Li py 133 2.258580 7 Li py + 69 -1.788909 5 Li s 127 -1.793175 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.637915D-02 - MO Center= 1.3D+00, -1.0D+00, 5.9D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.564584D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.141192 6 Li s 98 -7.661531 6 Li s - 131 -7.505390 7 Li s 53 5.033705 4 H s - 33 4.777548 2 H s 103 -3.063461 6 Li px - 10 2.875875 1 Li s 69 -2.810525 5 Li s - 127 -2.669279 7 Li s 14 -2.634184 1 Li s + 131 -24.889365 7 Li s 73 23.373800 5 Li s + 17 12.880500 1 Li pz 15 -12.495476 1 Li px + 134 6.768240 7 Li pz 74 -6.286225 5 Li px + 105 -3.112974 6 Li pz 103 3.018095 6 Li px + 132 -2.411928 7 Li px 53 2.386462 4 H s - Vector 36 Occ=0.000000D+00 E=-2.563877D-02 - MO Center= -2.0D+00, -2.3D+00, -1.5D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.468450D-02 + MO Center= -2.2D+00, -1.8D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -51.490611 7 Li s 73 51.208681 5 Li s - 17 20.744475 1 Li pz 15 -20.231584 1 Li px - 74 -7.912871 5 Li px 76 7.941866 5 Li pz - 134 7.952121 7 Li pz 132 -7.823367 7 Li px - 105 3.832554 6 Li pz 103 -3.202817 6 Li px + 131 -47.507886 7 Li s 73 46.675684 5 Li s + 17 18.101992 1 Li pz 15 -17.544189 1 Li px + 132 -7.580132 7 Li px 76 7.500971 5 Li pz + 134 6.425651 7 Li pz 74 -6.126420 5 Li px + 105 4.988508 6 Li pz 103 -4.946030 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.402896D-02 - MO Center= 4.7D-01, -1.3D+00, 3.5D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.197462D-02 + MO Center= 3.2D-01, -1.2D+00, 3.5D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.062605 1 Li s 73 -18.217222 5 Li s - 131 -18.158271 7 Li s 102 -8.697020 6 Li s - 10 -4.772113 1 Li s 74 4.639060 5 Li px - 134 4.651490 7 Li pz 76 -3.398682 5 Li pz - 132 -3.375646 7 Li px 15 2.968326 1 Li px + 14 44.390146 1 Li s 131 -23.293544 7 Li s + 73 -22.405709 5 Li s 134 5.940453 7 Li pz + 74 5.649888 5 Li px 76 -4.603893 5 Li pz + 132 -4.387423 7 Li px 10 -3.759540 1 Li s + 98 2.420829 6 Li s 102 2.072724 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.198447D-02 - MO Center= -1.3D+00, -2.0D+00, -1.1D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026912D-02 + MO Center= -1.3D-01, -1.2D+00, -9.3D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.711208 6 Li s 131 -19.702960 7 Li s - 73 -17.809771 5 Li s 14 11.968603 1 Li s - 134 4.950466 7 Li pz 74 4.556679 5 Li px - 103 -4.371935 6 Li px 105 -4.279746 6 Li pz - 15 -3.937477 1 Li px 132 -3.542620 7 Li px + 102 23.088002 6 Li s 131 -12.445652 7 Li s + 73 -11.943383 5 Li s 10 5.470450 1 Li s + 103 -4.597276 6 Li px 105 -4.487679 6 Li pz + 98 -4.406476 6 Li s 15 -3.825733 1 Li px + 17 -3.679326 1 Li pz 134 3.188267 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.819799D-02 - MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.696995D-02 + MO Center= -7.9D-01, -1.5D+00, -1.1D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -79.372818 7 Li s 73 76.373014 5 Li s - 17 40.775872 1 Li pz 15 -40.072703 1 Li px - 134 15.265603 7 Li pz 74 -14.727991 5 Li px - 76 6.313397 5 Li pz 132 -6.331058 7 Li px - 14 3.233706 1 Li s 133 2.887847 7 Li py + 73 77.267350 5 Li s 131 -75.291563 7 Li s + 17 39.987943 1 Li pz 15 -39.458672 1 Li px + 74 -15.380383 5 Li px 134 15.119066 7 Li pz + 76 6.115399 5 Li pz 132 -5.447851 7 Li px + 14 -2.505642 1 Li s 105 -1.632818 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.093548D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.861768D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.834455 7 Li s 73 24.552919 5 Li s - 17 13.626086 1 Li pz 15 -13.424764 1 Li px - 127 -6.125676 7 Li s 69 5.819501 5 Li s - 13 4.727905 1 Li pz 11 -4.649724 1 Li px - 74 -3.690874 5 Li px 134 3.665683 7 Li pz + 131 -25.090093 7 Li s 73 23.634475 5 Li s + 17 13.951969 1 Li pz 15 -13.289521 1 Li px + 69 5.964932 5 Li s 127 -5.841945 7 Li s + 11 -4.627421 1 Li px 13 4.551945 1 Li pz + 134 3.981573 7 Li pz 74 -3.636158 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.225984D-03 - MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.375325D-03 + MO Center= -1.0D+00, -4.8D-01, -1.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.421043 1 Li s 131 -15.540926 7 Li s - 73 -13.992838 5 Li s 98 6.056122 6 Li s - 10 -4.486226 1 Li s 102 -3.671970 6 Li s - 17 3.255946 1 Li pz 134 3.194912 7 Li pz - 132 -3.020527 7 Li px 76 -2.923872 5 Li pz + 14 31.772132 1 Li s 73 -16.962685 5 Li s + 131 -14.386896 7 Li s 98 4.518269 6 Li s + 10 -4.134040 1 Li s 15 3.747351 1 Li px + 74 3.250406 5 Li px 76 -3.209558 5 Li pz + 132 -2.978322 7 Li px 134 2.920338 7 Li pz - Vector 42 Occ=0.000000D+00 E=-8.354070D-04 - MO Center= -1.1D-01, -1.8D+00, -2.0D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.301003D-03 + MO Center= -1.7D-01, -2.2D+00, -3.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.421508 1 Li s 73 -2.202649 5 Li s - 131 -1.951492 7 Li s 16 1.271845 1 Li py - 150 -0.800196 8 H s 12 -0.774334 1 Li py - 104 0.763871 6 Li py 100 -0.743431 6 Li py - 102 0.680735 6 Li s 71 -0.670946 5 Li py + 73 -3.831822 5 Li s 14 3.729726 1 Li s + 102 3.519474 6 Li s 131 -3.486712 7 Li s + 10 -1.358808 1 Li s 98 1.256678 6 Li s + 16 1.238656 1 Li py 150 -0.924910 8 H s + 76 -0.894556 5 Li pz 100 -0.876663 6 Li py - Vector 43 Occ=0.000000D+00 E= 8.664812D-03 - MO Center= -8.2D-01, -1.2D+00, -1.1D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.197741D-03 + MO Center= 4.9D-01, 6.5D-01, 5.1D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.274591 1 Li s 102 -8.250640 6 Li s - 10 3.670814 1 Li s 98 2.825453 6 Li s - 131 -2.088619 7 Li s 33 -2.060314 2 H s - 53 -1.994754 4 H s 103 1.595572 6 Li px - 128 -1.536849 7 Li px 72 -1.507755 5 Li pz + 102 21.709603 6 Li s 14 -18.476173 1 Li s + 103 -3.890841 6 Li px 105 -3.883582 6 Li pz + 10 -2.725949 1 Li s 33 2.264263 2 H s + 98 -2.266378 6 Li s 127 -2.208271 7 Li s + 53 2.126124 4 H s 69 -1.954989 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.247743D-02 - MO Center= -6.5D-01, -1.7D+00, -8.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.111989D-02 + MO Center= -5.1D-01, -7.3D-01, -4.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.242721 5 Li s 131 -2.860477 7 Li s - 17 1.765263 1 Li pz 15 -1.655677 1 Li px - 71 -1.417803 5 Li py 129 1.372997 7 Li py - 67 0.930612 5 Li py 125 -0.920252 7 Li py - 74 -0.891885 5 Li px 75 0.802869 5 Li py + 102 16.518532 6 Li s 14 -13.212016 1 Li s + 98 3.793002 6 Li s 17 -3.385202 1 Li pz + 103 -3.095054 6 Li px 105 -2.723213 6 Li pz + 69 -2.684129 5 Li s 15 -2.601035 1 Li px + 127 -2.523207 7 Li s 72 -2.415933 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.302131D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276299D-02 + MO Center= -7.3D-01, -1.0D+00, -8.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.411391 7 Li s 73 15.738154 5 Li s - 15 -12.616702 1 Li px 17 12.327832 1 Li pz - 134 3.634411 7 Li pz 74 -3.610650 5 Li px - 105 -3.572764 6 Li pz 69 3.127487 5 Li s - 127 -3.098312 7 Li s 103 2.868679 6 Li px + 71 1.448308 5 Li py 129 -1.446612 7 Li py + 133 0.989252 7 Li py 67 -0.965037 5 Li py + 75 -0.956654 5 Li py 125 0.947827 7 Li py + 15 -0.820945 1 Li px 17 0.811015 1 Li pz + 127 -0.764685 7 Li s 69 0.701286 5 Li s - Vector 46 Occ=0.000000D+00 E= 1.582718D-02 - MO Center= 3.4D-01, -2.0D-01, 2.7D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.365946D-02 + MO Center= -1.3D+00, -2.1D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.900858 1 Li s 102 -17.030623 6 Li s - 131 -11.526545 7 Li s 73 -11.265761 5 Li s - 17 4.112644 1 Li pz 15 4.063775 1 Li px - 98 -3.672317 6 Li s 103 3.551006 6 Li px - 69 3.398142 5 Li s 105 3.372475 6 Li pz + 131 -16.610723 7 Li s 73 16.118161 5 Li s + 17 12.813171 1 Li pz 15 -12.320448 1 Li px + 134 3.905810 7 Li pz 74 -3.758298 5 Li px + 103 3.298473 6 Li px 127 -3.195806 7 Li s + 105 -3.107772 6 Li pz 69 3.082053 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.874036D-02 - MO Center= 2.5D-01, 1.1D+00, 1.9D-01, r^2= 5.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.814295D-02 + MO Center= 3.7D-01, -1.1D+00, 4.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.881214 6 Li s 73 -21.405149 5 Li s - 131 -18.745189 7 Li s 14 10.528024 1 Li s - 105 -4.630336 6 Li pz 103 -4.569823 6 Li px - 76 -4.460601 5 Li pz 132 -4.077169 7 Li px - 74 3.129459 5 Li px 134 2.763119 7 Li pz + 14 35.992788 1 Li s 131 -23.060837 7 Li s + 73 -22.096452 5 Li s 102 9.554176 6 Li s + 132 -5.224071 7 Li px 76 -5.082061 5 Li pz + 134 3.433427 7 Li pz 74 3.231412 5 Li px + 10 -3.146763 1 Li s 17 2.430612 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.188541D-02 - MO Center= -8.7D-01, -1.5D+00, -6.8D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.170820D-02 + MO Center= -5.6D-01, -1.1D+00, -6.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.168361 6 Li s 14 -31.458382 1 Li s - 98 -9.199803 6 Li s 10 6.176003 1 Li s - 103 -6.021209 6 Li px 105 -5.622553 6 Li pz - 15 -5.031296 1 Li px 17 -4.872097 1 Li pz - 131 -4.123192 7 Li s 73 -3.209554 5 Li s + 102 42.537781 6 Li s 14 -32.778722 1 Li s + 98 -8.454927 6 Li s 103 -6.989786 6 Li px + 105 -7.013871 6 Li pz 17 -5.747059 1 Li pz + 15 -5.645178 1 Li px 10 5.568139 1 Li s + 73 -5.344846 5 Li s 131 -4.856381 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.716147D-02 - MO Center= 1.2D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.589957D-02 + MO Center= 1.3D-01, -2.0D+00, 7.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.567936 6 Li s 73 -8.404450 5 Li s - 131 -6.741739 7 Li s 103 -2.494887 6 Li px - 105 -2.337684 6 Li pz 104 -1.997315 6 Li py - 76 -1.973776 5 Li pz 132 -1.868903 7 Li px - 14 -1.738937 1 Li s 17 -1.483482 1 Li pz + 102 14.275228 6 Li s 73 -4.862294 5 Li s + 131 -4.741099 7 Li s 14 -4.507073 1 Li s + 103 -2.189915 6 Li px 105 -2.124942 6 Li pz + 100 1.741377 6 Li py 98 -1.489996 6 Li s + 104 -1.489195 6 Li py 71 -1.392584 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.957997D-02 - MO Center= -5.7D-01, -1.5D+00, -4.0D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.009074D-02 + MO Center= -5.3D-01, -1.5D+00, -6.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.812939 7 Li s 73 26.535996 5 Li s - 17 10.433854 1 Li pz 15 -9.982305 1 Li px - 127 5.450121 7 Li s 69 -5.260685 5 Li s - 132 -4.362878 7 Li px 76 4.241539 5 Li pz - 134 3.509189 7 Li pz 74 -3.268230 5 Li px + 73 32.608647 5 Li s 131 -32.021952 7 Li s + 17 12.747984 1 Li pz 15 -12.625272 1 Li px + 69 -6.230483 5 Li s 127 6.255037 7 Li s + 76 4.881283 5 Li pz 132 -4.716164 7 Li px + 74 -4.404664 5 Li px 134 4.363644 7 Li pz - Vector 51 Occ=0.000000D+00 E= 3.149349D-02 - MO Center= -9.0D-01, -1.8D+00, -9.0D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.173529D-02 + MO Center= -8.8D-01, -1.6D+00, -8.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -45.542286 7 Li s 73 43.838620 5 Li s - 17 21.999230 1 Li pz 15 -21.622149 1 Li px - 134 8.581225 7 Li pz 74 -8.351701 5 Li px - 127 7.759254 7 Li s 69 -7.652156 5 Li s - 13 -6.467275 1 Li pz 11 6.256474 1 Li px + 73 42.230989 5 Li s 131 -41.970135 7 Li s + 17 21.141723 1 Li pz 15 -20.962920 1 Li px + 134 8.445066 7 Li pz 74 -8.365770 5 Li px + 69 -6.948687 5 Li s 127 6.847756 7 Li s + 13 -6.076564 1 Li pz 11 6.035679 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.096624D-02 - MO Center= -6.3D-01, -2.0D+00, -5.8D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.070014D-02 + MO Center= -6.7D-01, -1.8D+00, -6.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.456906 1 Li s 131 -2.898444 7 Li s - 73 -2.436069 5 Li s 12 2.404775 1 Li py - 16 -1.981534 1 Li py 8 -1.304724 1 Li py - 33 1.061621 2 H s 98 -0.956932 6 Li s - 133 0.948592 7 Li py 75 0.920291 5 Li py + 14 5.651421 1 Li s 102 -3.474814 6 Li s + 12 2.514250 1 Li py 16 -2.169758 1 Li py + 8 -1.316355 1 Li py 73 -1.286241 5 Li s + 75 1.021789 5 Li py 133 1.005960 7 Li py + 100 -0.915962 6 Li py 71 -0.882561 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.432910D-02 - MO Center= -1.7D+00, -1.7D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.442577D-02 + MO Center= -1.7D+00, -1.4D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.430317 1 Li s 131 -14.991438 7 Li s - 73 -12.902758 5 Li s 10 -5.003124 1 Li s - 98 -4.977006 6 Li s 134 3.716959 7 Li pz - 33 3.482682 2 H s 53 3.419302 4 H s - 74 3.317621 5 Li px 127 2.739679 7 Li s + 14 26.928053 1 Li s 73 -15.524433 5 Li s + 131 -15.138429 7 Li s 10 -5.051682 1 Li s + 98 -5.023397 6 Li s 102 4.326611 6 Li s + 33 3.835547 2 H s 74 3.764998 5 Li px + 134 3.714630 7 Li pz 53 3.550972 4 H s - Vector 54 Occ=0.000000D+00 E= 5.199165D-02 - MO Center= -3.4D-01, -1.7D+00, 3.5D-03, r^2= 1.5D+01 + Vector 54 Occ=0.000000D+00 E= 5.232808D-02 + MO Center= -2.6D-01, -1.8D+00, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.915486 5 Li s 33 7.023970 2 H s - 131 -5.321261 7 Li s 17 3.561783 1 Li pz - 15 -3.486652 1 Li px 127 -3.195934 7 Li s - 53 -2.420849 4 H s 98 -2.089080 6 Li s - 14 -1.816006 1 Li s 10 1.646358 1 Li s + 73 6.327164 5 Li s 131 -5.455457 7 Li s + 33 5.015341 2 H s 53 -3.623698 4 H s + 17 3.185638 1 Li pz 15 -3.141936 1 Li px + 127 -2.263685 7 Li s 69 1.634541 5 Li s + 74 -1.084558 5 Li px 134 0.875483 7 Li pz - Vector 55 Occ=0.000000D+00 E= 5.682193D-02 - MO Center= 3.8D-01, -1.2D+00, -4.1D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.629389D-02 + MO Center= -6.4D-02, -1.4D+00, 1.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.717086 4 H s 98 -9.709350 6 Li s - 14 -8.330784 1 Li s 10 8.139833 1 Li s - 131 7.278320 7 Li s 33 6.755130 2 H s - 69 -5.668218 5 Li s 127 -3.398539 7 Li s - 73 3.324450 5 Li s 101 2.781190 6 Li pz + 14 10.543891 1 Li s 98 9.342961 6 Li s + 33 -8.953812 2 H s 53 -8.831985 4 H s + 10 -8.115552 1 Li s 69 4.968625 5 Li s + 127 4.991987 7 Li s 73 -4.726389 5 Li s + 131 -4.024284 7 Li s 99 -2.528976 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.067139D-02 - MO Center= -5.7D-01, -1.1D+00, -2.8D-01, r^2= 3.2D+01 + Vector 56 Occ=0.000000D+00 E= 6.089088D-02 + MO Center= -2.5D-01, -1.2D+00, -4.0D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.937932 2 H s 73 10.489153 5 Li s - 131 -10.127002 7 Li s 53 -9.774224 4 H s - 15 -6.360862 1 Li px 17 6.314163 1 Li pz - 127 -6.273528 7 Li s 69 5.491954 5 Li s - 128 -2.404563 7 Li px 72 2.215547 5 Li pz + 73 11.012112 5 Li s 131 -11.037149 7 Li s + 53 -10.755608 4 H s 33 10.669518 2 H s + 17 6.796882 1 Li pz 15 -6.590456 1 Li px + 69 6.203276 5 Li s 127 -5.895589 7 Li s + 72 2.448459 5 Li pz 128 -2.300348 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.096906D-02 - MO Center= -3.7D-01, 3.6D-01, -2.6D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.318011D-02 + MO Center= -7.1D-01, -1.5D+00, -7.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.776368 4 H s 33 5.691019 2 H s - 10 -3.823710 1 Li s 14 2.469767 1 Li s - 150 -2.191338 8 H s 43 2.155372 3 H s - 127 -2.072632 7 Li s 69 -1.992550 5 Li s - 11 -1.763690 1 Li px 13 -1.740788 1 Li pz + 33 10.716224 2 H s 53 9.555294 4 H s + 102 6.249388 6 Li s 10 -4.671198 1 Li s + 127 -3.676088 7 Li s 131 -3.226939 7 Li s + 69 -3.031934 5 Li s 98 -2.978823 6 Li s + 73 -2.637987 5 Li s 11 -2.307070 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.574128D-02 - MO Center= 8.9D-02, 9.5D-02, 1.5D-02, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.820829D-02 + MO Center= 1.3D-01, 1.4D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.604208 2 H s 102 8.607293 6 Li s - 53 8.173831 4 H s 73 -4.222157 5 Li s - 98 -3.903408 6 Li s 131 -2.989908 7 Li s - 127 -2.947957 7 Li s 10 -2.713501 1 Li s - 69 -2.442479 5 Li s 43 -2.187164 3 H s + 102 6.922999 6 Li s 14 -3.466205 1 Li s + 150 -2.691355 8 H s 43 2.376299 3 H s + 149 1.840841 8 H s 42 -1.747912 3 H s + 73 -1.651571 5 Li s 131 -1.636834 7 Li s + 98 1.426781 6 Li s 103 -1.100078 6 Li px - Vector 59 Occ=0.000000D+00 E= 8.433879D-02 - MO Center= -5.5D-01, -1.4D+00, -5.1D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.416214D-02 + MO Center= -5.1D-01, -1.4D+00, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.970086 4 H s 33 6.794620 2 H s - 131 -5.940234 7 Li s 73 5.350869 5 Li s - 17 2.815311 1 Li pz 15 -2.759398 1 Li px - 68 1.524154 5 Li pz 65 1.501928 5 Li s - 97 -1.453807 6 Li pz 123 -1.455795 7 Li s + 53 -6.784748 4 H s 33 6.706285 2 H s + 73 6.027356 5 Li s 131 -5.703962 7 Li s + 15 -2.894706 1 Li px 17 2.870161 1 Li pz + 123 -1.518482 7 Li s 124 -1.524360 7 Li px + 68 1.438277 5 Li pz 65 1.415765 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.189349D-02 - MO Center= -2.8D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.197976D-02 + MO Center= -3.0D-01, -1.5D+00, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.971905 7 Li s 69 9.864290 5 Li s - 53 -7.630253 4 H s 33 6.809903 2 H s - 13 6.119807 1 Li pz 11 -6.031796 1 Li px - 73 -5.443677 5 Li s 131 5.366527 7 Li s - 130 2.958708 7 Li pz 70 -2.870547 5 Li px + 69 10.071401 5 Li s 127 -10.000113 7 Li s + 33 7.445286 2 H s 53 -7.322837 4 H s + 13 6.222901 1 Li pz 11 -6.033698 1 Li px + 131 5.558598 7 Li s 73 -5.465775 5 Li s + 130 3.012421 7 Li pz 70 -2.949505 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.599305D-02 - MO Center= 8.6D-03, 6.0D-01, 1.6D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.555864D-02 + MO Center= 2.3D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.395388 6 Li s 150 -2.638357 8 H s - 98 2.382643 6 Li s 33 -2.340123 2 H s - 43 2.271040 3 H s 127 2.002183 7 Li s - 131 -1.882106 7 Li s 10 -1.662182 1 Li s - 149 1.577991 8 H s 42 -1.414761 3 H s + 102 8.757855 6 Li s 14 -6.686189 1 Li s + 150 -3.495468 8 H s 43 3.418423 3 H s + 98 2.046464 6 Li s 149 1.943948 8 H s + 42 -1.934276 3 H s 10 -1.833664 1 Li s + 103 -1.261353 6 Li px 105 -1.214890 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.009246D-01 - MO Center= -6.3D-01, -1.6D+00, -8.6D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007386D-01 + MO Center= -7.9D-01, -1.4D+00, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.494421 5 Li s 127 -1.470919 7 Li s - 53 -1.252528 4 H s 33 1.091009 2 H s - 13 0.924838 1 Li pz 11 -0.873494 1 Li px - 84 0.799494 5 Li dxy 145 -0.758966 7 Li dyz - 102 -0.415855 6 Li s 130 0.395160 7 Li pz + 69 1.252893 5 Li s 127 -1.240663 7 Li s + 33 1.015537 2 H s 53 -0.988189 4 H s + 145 -0.967619 7 Li dyz 84 0.933313 5 Li dxy + 13 0.757142 1 Li pz 11 -0.746785 1 Li px + 28 0.413845 1 Li dyz 25 -0.396058 1 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.261823D-01 - MO Center= 8.7D-02, -1.2D+00, 2.0D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.253101D-01 + MO Center= 2.4D-01, -1.4D+00, -4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.937330 4 H s 33 -3.871170 2 H s - 10 3.646364 1 Li s 94 1.976944 6 Li s - 102 1.590715 6 Li s 95 -1.476894 6 Li px - 14 -1.440255 1 Li s 97 -1.432729 6 Li pz - 124 1.211695 7 Li px 68 1.187373 5 Li pz + 53 -3.984401 4 H s 10 3.893210 1 Li s + 33 -3.900015 2 H s 14 -2.049987 1 Li s + 94 1.941808 6 Li s 97 -1.551956 6 Li pz + 95 -1.522565 6 Li px 11 1.379158 1 Li px + 68 1.264039 5 Li pz 124 1.178695 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.338621D-01 - MO Center= -2.4D-01, -1.5D+00, -7.5D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.338769D-01 + MO Center= -8.5D-01, -1.4D+00, -7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.863212 2 H s 53 -3.782358 4 H s - 13 -2.702959 1 Li pz 11 2.455023 1 Li px - 69 -2.171724 5 Li s 127 2.120385 7 Li s - 130 -1.086326 7 Li pz 123 -1.080001 7 Li s - 70 1.049755 5 Li px 95 0.928824 6 Li px + 33 4.466853 2 H s 53 -4.197777 4 H s + 13 -2.621224 1 Li pz 11 2.496780 1 Li px + 127 2.169173 7 Li s 69 -2.059705 5 Li s + 130 -1.123527 7 Li pz 123 -1.045497 7 Li s + 70 1.032327 5 Li px 65 0.955772 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.398525D-01 - MO Center= -1.1D+00, -1.7D+00, -4.5D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.398798D-01 + MO Center= -4.8D-01, -1.5D+00, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.003111 4 H s 33 3.471667 2 H s - 10 -2.247344 1 Li s 14 1.313113 1 Li s - 11 -1.166136 1 Li px 127 -1.104043 7 Li s - 98 -0.990401 6 Li s 94 -0.970851 6 Li s - 145 -0.876142 7 Li dyz 84 -0.767192 5 Li dxy + 33 3.890833 2 H s 53 3.530149 4 H s + 10 -2.228687 1 Li s 13 -1.196531 1 Li pz + 69 -1.067641 5 Li s 94 -0.984589 6 Li s + 98 -0.937707 6 Li s 14 0.791730 1 Li s + 11 -0.700846 1 Li px 124 -0.631602 7 Li px - Vector 66 Occ=0.000000D+00 E= 1.442635D-01 - MO Center= -8.3D-01, -1.5D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.433050D-01 + MO Center= -6.7D-01, -1.4D+00, -8.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.080365 6 Li s 73 -1.516100 5 Li s - 131 -1.446982 7 Li s 33 -1.318668 2 H s - 53 -1.306323 4 H s 14 -1.009041 1 Li s - 98 0.949910 6 Li s 145 -0.714459 7 Li dyz - 84 -0.702316 5 Li dxy 103 -0.634021 6 Li px + 102 2.855342 6 Li s 131 -1.236634 7 Li s + 73 -1.194085 5 Li s 33 -1.106574 2 H s + 53 -1.033106 4 H s 84 -1.012821 5 Li dxy + 145 -0.979143 7 Li dyz 98 0.529362 6 Li s + 103 -0.487316 6 Li px 105 -0.469684 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.672293D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.666951D-01 + MO Center= -3.7D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.875417 6 Li s 73 -0.963089 5 Li s - 87 -0.931941 5 Li dyz 131 -0.934950 7 Li s - 142 -0.897098 7 Li dxy 14 -0.832335 1 Li s - 145 0.788745 7 Li dyz 84 0.762191 5 Li dxy - 103 -0.451822 6 Li px 116 -0.450878 6 Li dyz + 102 2.161689 6 Li s 131 -1.157439 7 Li s + 73 -1.131885 5 Li s 87 -1.019156 5 Li dyz + 142 -0.938151 7 Li dxy 145 0.806151 7 Li dyz + 84 0.764362 5 Li dxy 116 -0.559550 6 Li dyz + 113 -0.493311 6 Li dxy 71 -0.393316 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.834676D-01 - MO Center= 2.2D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.829494D-01 + MO Center= 2.6D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.064720 6 Li dxy 116 -1.065298 6 Li dyz - 142 0.701729 7 Li dxy 87 -0.663516 5 Li dyz - 112 -0.315538 6 Li dxx 117 0.281602 6 Li dzz - 144 0.274997 7 Li dyy 86 -0.261974 5 Li dyy - 33 0.260638 2 H s 141 -0.259183 7 Li dxx + 113 1.148514 6 Li dxy 116 -1.123970 6 Li dyz + 142 0.887560 7 Li dxy 87 -0.790212 5 Li dyz + 84 -0.307592 5 Li dxy 25 -0.259700 1 Li dxy + 145 0.248769 7 Li dyz 28 0.223723 1 Li dyz + 33 0.201453 2 H s 129 0.165725 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983950D-01 - MO Center= -2.2D-01, -1.3D+00, -3.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.979122D-01 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.376520 6 Li s 53 -2.377792 4 H s - 33 -2.206449 2 H s 69 -1.582008 5 Li s - 127 -1.497861 7 Li s 102 -1.419681 6 Li s - 99 -1.348993 6 Li px 101 -1.351072 6 Li pz - 14 1.201416 1 Li s 85 1.157316 5 Li dxz + 98 4.950113 6 Li s 33 -3.214255 2 H s + 53 -3.072992 4 H s 14 1.904410 1 Li s + 102 -1.721720 6 Li s 99 -1.500826 6 Li px + 101 -1.479258 6 Li pz 127 -1.377976 7 Li s + 69 -1.296637 5 Li s 85 1.112342 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141173D-01 - MO Center= -2.2D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.134931D-01 + MO Center= -1.5D-01, -1.4D+00, 6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.431523 4 H s 33 12.262871 2 H s - 98 -9.315563 6 Li s 14 -5.559446 1 Li s - 94 -3.971515 6 Li s 127 -3.438000 7 Li s - 69 -3.360381 5 Li s 6 -2.873344 1 Li s - 65 -2.623013 5 Li s 123 -2.583967 7 Li s + 33 13.080933 2 H s 53 11.416918 4 H s + 98 -9.686961 6 Li s 94 -4.222383 6 Li s + 14 -3.753671 1 Li s 102 3.636248 6 Li s + 127 -3.557837 7 Li s 69 -3.008920 5 Li s + 32 2.840137 2 H s 123 -2.848524 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.244912D-01 - MO Center= 3.5D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.220454D-01 + MO Center= 3.0D-01, -1.3D+00, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.930590 6 Li s 14 -4.464813 1 Li s - 53 -3.382797 4 H s 33 -3.209776 2 H s - 131 2.259689 7 Li s 73 2.046783 5 Li s - 52 -1.666497 4 H s 32 -1.565120 2 H s - 94 1.276479 6 Li s 101 -1.280464 6 Li pz + 14 5.040980 1 Li s 98 -3.034831 6 Li s + 131 -2.281931 7 Li s 73 -2.050771 5 Li s + 69 1.933398 5 Li s 127 1.627259 7 Li s + 32 1.377628 2 H s 115 1.272699 6 Li dyy + 10 -1.130094 1 Li s 72 1.130689 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.347351D-01 - MO Center= -3.2D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348784D-01 + MO Center= -2.6D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.344004 7 Li s 73 5.998207 5 Li s - 17 4.550349 1 Li pz 15 -4.467007 1 Li px - 127 -2.865478 7 Li s 69 2.846939 5 Li s - 53 -2.445628 4 H s 33 2.207760 2 H s - 32 1.554881 2 H s 52 -1.531836 4 H s + 73 6.276872 5 Li s 131 -6.039023 7 Li s + 17 4.545585 1 Li pz 15 -4.474129 1 Li px + 69 2.828043 5 Li s 127 -2.817936 7 Li s + 53 -2.424269 4 H s 33 1.933998 2 H s + 52 -1.624160 4 H s 74 -1.502697 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.455409D-01 - MO Center= -9.3D-01, -1.7D+00, -9.1D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.454309D-01 + MO Center= -9.9D-01, -1.5D+00, -8.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.801149 2 H s 53 -6.650211 4 H s - 131 5.186875 7 Li s 73 -5.000440 5 Li s - 127 -2.802404 7 Li s 69 2.786958 5 Li s - 52 -2.107143 4 H s 17 -2.080521 1 Li pz - 15 1.956208 1 Li px 32 1.955018 2 H s + 53 -6.947566 4 H s 33 6.338207 2 H s + 131 5.054312 7 Li s 73 -4.965334 5 Li s + 69 2.803878 5 Li s 127 -2.775806 7 Li s + 32 2.085316 2 H s 15 1.988865 1 Li px + 17 -1.949633 1 Li pz 52 -1.884068 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540996D-01 - MO Center= -2.1D-01, -1.4D+00, -2.1D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.520445D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.661973 6 Li s 14 -1.358325 1 Li s - 116 -1.110046 6 Li dyz 113 -1.102763 6 Li dxy - 25 -1.095955 1 Li dxy 28 -1.037772 1 Li dyz - 26 0.812494 1 Li dxz 27 -0.813453 1 Li dyy - 115 -0.747886 6 Li dyy 73 -0.699421 5 Li s + 102 2.219348 6 Li s 25 -1.533414 1 Li dxy + 28 -1.525454 1 Li dyz 113 -1.400607 6 Li dxy + 116 -1.388085 6 Li dyz 73 -0.897850 5 Li s + 131 -0.767850 7 Li s 8 -0.722717 1 Li py + 96 0.641591 6 Li py 14 -0.479966 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.762308D-01 - MO Center= -7.0D-01, -1.4D+00, -8.7D-02, r^2= 1.7D+01 + Vector 75 Occ=0.000000D+00 E= 2.756117D-01 + MO Center= -4.5D-02, -1.3D+00, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.103076 2 H s 32 5.948318 2 H s - 14 -4.890173 1 Li s 94 -4.193178 6 Li s - 95 3.885715 6 Li px 124 -3.537385 7 Li px - 123 -3.268456 7 Li s 102 3.055785 6 Li s - 127 -2.882976 7 Li s 10 -2.074169 1 Li s + 14 6.967906 1 Li s 33 -5.578012 2 H s + 32 -5.491415 2 H s 94 5.336397 6 Li s + 102 -4.262029 6 Li s 95 -4.094962 6 Li px + 52 -3.676502 4 H s 124 3.441090 7 Li px + 123 3.222009 7 Li s 97 -3.138296 6 Li pz - Vector 76 Occ=0.000000D+00 E= 2.769264D-01 - MO Center= -3.6D-01, -1.6D+00, -8.6D-01, r^2= 1.5D+01 + Vector 76 Occ=0.000000D+00 E= 2.767183D-01 + MO Center= -8.7D-01, -1.6D+00, -9.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.327383 4 H s 52 5.199562 4 H s - 14 -3.689327 1 Li s 94 -3.327616 6 Li s - 97 3.242720 6 Li pz 68 -3.064590 5 Li pz - 65 -2.880425 5 Li s 69 -2.592250 5 Li s - 102 2.122783 6 Li s 131 1.932424 7 Li s + 53 4.652510 4 H s 33 -3.531495 2 H s + 52 3.285614 4 H s 32 -2.101939 2 H s + 97 2.091094 6 Li pz 68 -1.826162 5 Li pz + 69 -1.696075 5 Li s 65 -1.542154 5 Li s + 14 -1.325453 1 Li s 28 -1.252343 1 Li dyz - Vector 77 Occ=0.000000D+00 E= 2.822021D-01 - MO Center= -7.8D-01, -1.7D+00, -9.2D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.818148D-01 + MO Center= -7.9D-01, -1.5D+00, -8.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.151449 4 H s 33 7.762108 2 H s - 52 -5.294098 4 H s 32 4.847702 2 H s - 69 3.020206 5 Li s 97 -2.942553 6 Li pz - 68 2.867878 5 Li pz 95 2.859645 6 Li px - 127 -2.835020 7 Li s 124 -2.577113 7 Li px + 53 -8.232584 4 H s 33 7.908907 2 H s + 52 -5.345687 4 H s 32 4.919903 2 H s + 97 -3.374245 6 Li pz 69 3.097895 5 Li s + 68 2.993847 5 Li pz 127 -2.772296 7 Li s + 124 -2.613000 7 Li px 95 2.497181 6 Li px - Vector 78 Occ=0.000000D+00 E= 2.994794D-01 - MO Center= -5.0D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.973145D-01 + MO Center= -3.8D-01, -1.3D+00, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.550922 1 Li s 102 -11.533535 6 Li s - 10 -5.636828 1 Li s 6 -4.823317 1 Li s - 9 -3.882565 1 Li pz 7 -3.654804 1 Li px - 97 -3.083340 6 Li pz 33 3.058237 2 H s - 94 2.924754 6 Li s 95 -2.798406 6 Li px + 14 15.490855 1 Li s 102 -11.451122 6 Li s + 10 -5.617082 1 Li s 6 -4.822721 1 Li s + 7 -4.039825 1 Li px 9 -3.767953 1 Li pz + 53 3.752284 4 H s 33 3.069731 2 H s + 95 -2.904596 6 Li px 114 2.866981 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.122526D-01 - MO Center= -5.7D-01, -1.5D+00, -6.6D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.123099D-01 + MO Center= -5.6D-01, -1.5D+00, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.814840 4 H s 33 6.696553 2 H s - 69 6.012603 5 Li s 127 -5.983927 7 Li s - 73 -5.448521 5 Li s 131 5.172666 7 Li s - 65 3.646649 5 Li s 123 -3.552732 7 Li s - 32 3.381394 2 H s 52 -3.363801 4 H s + 53 -6.997294 4 H s 33 6.650128 2 H s + 69 6.145924 5 Li s 127 -5.919471 7 Li s + 131 5.369492 7 Li s 73 -5.257111 5 Li s + 65 3.726740 5 Li s 52 -3.534859 4 H s + 123 -3.525033 7 Li s 32 3.282200 2 H s - Vector 80 Occ=0.000000D+00 E= 3.314125D-01 - MO Center= -4.2D-01, -7.5D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.296204D-01 + MO Center= -3.9D-01, -5.0D-01, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.998377 1 Li s 131 -6.631483 7 Li s - 73 -6.212574 5 Li s 10 -2.779645 1 Li s - 123 2.553262 7 Li s 65 2.421245 5 Li s - 26 2.014368 1 Li dxz 127 1.862727 7 Li s - 69 1.847843 5 Li s 126 -1.490637 7 Li pz + 14 11.278969 1 Li s 73 -6.502104 5 Li s + 131 -6.462092 7 Li s 10 -2.929665 1 Li s + 65 2.594025 5 Li s 123 2.495585 7 Li s + 69 1.970280 5 Li s 26 1.905673 1 Li dxz + 127 1.857270 7 Li s 68 1.630087 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.613215D-01 - MO Center= -2.8D-01, -7.7D-01, -4.1D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.572830D-01 + MO Center= 1.5D-01, 1.1D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.749150 6 Li s 14 -5.587832 1 Li s - 53 5.130778 4 H s 33 4.427887 2 H s - 98 -2.769640 6 Li s 69 -1.890294 5 Li s - 127 -1.827131 7 Li s 6 1.655729 1 Li s - 73 -1.611537 5 Li s 105 -1.413705 6 Li pz + 102 10.236800 6 Li s 131 -4.877025 7 Li s + 73 -3.776517 5 Li s 33 3.359480 2 H s + 53 3.121033 4 H s 98 -2.908099 6 Li s + 103 -1.786247 6 Li px 105 -1.698176 6 Li pz + 94 -1.624213 6 Li s 95 1.407838 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.624765D-01 - MO Center= -1.5D-01, -8.0D-01, -6.8D-01, r^2= 2.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.618955D-01 + MO Center= -3.1D-01, -1.4D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.077212 6 Li s 73 -4.259284 5 Li s - 53 4.190519 4 H s 14 -3.084289 1 Li s - 98 -1.802797 6 Li s 17 -1.701398 1 Li pz - 131 1.543883 7 Li s 105 -1.176462 6 Li pz - 33 1.064008 2 H s 97 1.062718 6 Li pz + 14 6.110251 1 Li s 33 -5.371759 2 H s + 73 -4.903000 5 Li s 53 -3.296011 4 H s + 127 2.328642 7 Li s 6 -2.280872 1 Li s + 10 -2.121718 1 Li s 69 2.123790 5 Li s + 98 1.782242 6 Li s 112 1.585298 6 Li dxx - Vector 83 Occ=0.000000D+00 E= 3.627609D-01 - MO Center= 1.4D-01, 1.4D+00, 5.5D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.641116D-01 + MO Center= -3.2D-01, -1.4D+00, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.107033 7 Li s 102 -11.082853 6 Li s - 33 -4.424590 2 H s 53 4.212912 4 H s - 15 3.844968 1 Li px 17 -2.800617 1 Li pz - 103 2.106957 6 Li px 132 2.085438 7 Li px - 95 -2.072943 6 Li px 52 2.030402 4 H s + 131 -13.513864 7 Li s 73 12.646262 5 Li s + 53 -8.149088 4 H s 33 7.067381 2 H s + 17 5.955185 1 Li pz 15 -5.732078 1 Li px + 32 3.174252 2 H s 52 -3.158063 4 H s + 97 -2.590960 6 Li pz 95 2.438152 6 Li px - Vector 84 Occ=0.000000D+00 E= 3.643727D-01 - MO Center= 3.5D-02, -4.9D-01, -2.3D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.642159D-01 + MO Center= -2.5D-01, 1.3D-01, -7.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.890392 5 Li s 131 -7.093967 7 Li s - 33 6.893251 2 H s 102 -5.912577 6 Li s - 53 -5.354235 4 H s 17 4.993884 1 Li pz - 15 -4.418939 1 Li px 32 2.671488 2 H s - 52 -2.377487 4 H s 97 -2.287743 6 Li pz + 102 7.326797 6 Li s 73 -3.373107 5 Li s + 131 -2.776251 7 Li s 53 1.666552 4 H s + 98 -1.360644 6 Li s 103 -1.214302 6 Li px + 105 -1.217679 6 Li pz 33 1.162559 2 H s + 10 -1.120426 1 Li s 94 -0.935705 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.716300D-01 - MO Center= -6.9D-01, -1.5D+00, -6.6D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716193D-01 + MO Center= -5.3D-01, -1.4D+00, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.637579 1 Li s 10 2.468769 1 Li s - 102 -2.475495 6 Li s 94 -2.362416 6 Li s - 98 -1.979218 6 Li s 33 1.375776 2 H s - 6 1.207231 1 Li s 127 -1.193657 7 Li s - 29 -1.020273 1 Li dzz 24 -1.000247 1 Li dxx + 14 3.871477 1 Li s 94 -2.560035 6 Li s + 10 2.249290 1 Li s 98 -2.212965 6 Li s + 73 -1.948057 5 Li s 53 1.759118 4 H s + 6 1.079917 1 Li s 69 -1.084175 5 Li s + 66 -1.049417 5 Li px 126 -1.016717 7 Li pz - Vector 86 Occ=0.000000D+00 E= 3.732443D-01 - MO Center= -9.4D-01, -1.6D+00, -6.0D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.730980D-01 + MO Center= -6.3D-01, -1.5D+00, -9.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.207869 7 Li py 67 1.120981 5 Li py - 121 0.863453 7 Li py 63 -0.797650 5 Li py - 129 0.742828 7 Li py 71 -0.682716 5 Li py - 28 0.532383 1 Li dyz 25 -0.528088 1 Li dxy - 73 0.488863 5 Li s 126 0.343944 7 Li pz + 67 1.269078 5 Li py 125 -1.204247 7 Li py + 63 -0.910475 5 Li py 121 0.857565 7 Li py + 71 -0.779001 5 Li py 129 0.732089 7 Li py + 28 0.566598 1 Li dyz 25 -0.563445 1 Li dxy + 131 -0.344332 7 Li s 73 0.337713 5 Li s - Vector 87 Occ=0.000000D+00 E= 3.864581D-01 - MO Center= -9.3D-02, -1.5D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.861193D-01 + MO Center= -2.5D-01, -1.5D+00, -8.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.619713 6 Li s 33 3.333984 2 H s - 131 2.056182 7 Li s 53 1.959463 4 H s - 94 1.905665 6 Li s 112 -1.650742 6 Li dxx - 73 1.637195 5 Li s 115 -1.590030 6 Li dyy - 117 -1.377257 6 Li dzz 13 -1.176092 1 Li pz + 102 4.222839 6 Li s 33 -2.950241 2 H s + 53 -2.275178 4 H s 73 -2.205806 5 Li s + 94 -1.979899 6 Li s 131 -1.875147 7 Li s + 115 1.655236 6 Li dyy 112 1.646377 6 Li dxx + 117 1.495410 6 Li dzz 69 1.302630 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.892752D-01 - MO Center= -5.1D-01, -1.2D+00, 4.8D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.892018D-01 + MO Center= -2.8D-01, -1.4D+00, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.216461 4 H s 33 -2.125776 2 H s - 11 -1.096831 1 Li px 102 -1.012714 6 Li s - 117 -0.852021 6 Li dzz 126 -0.720685 7 Li pz - 31 -0.699108 2 H s 51 0.661068 4 H s - 99 -0.661159 6 Li px 13 0.654958 1 Li pz + 33 2.935678 2 H s 53 -2.618526 4 H s + 11 1.002582 1 Li px 13 -0.762209 1 Li pz + 141 -0.742834 7 Li dxx 31 0.733576 2 H s + 99 0.723497 6 Li px 117 0.711927 6 Li dzz + 126 0.696181 7 Li pz 102 0.650994 6 Li s - Vector 89 Occ=0.000000D+00 E= 3.930619D-01 - MO Center= 6.4D-01, -7.5D-01, 6.6D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.921317D-01 + MO Center= 7.1D-01, -7.4D-01, 7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.422393 6 Li py 102 -1.318390 6 Li s - 92 -1.114761 6 Li py 100 -1.033687 6 Li py - 73 0.681443 5 Li s 104 0.563639 6 Li py - 131 0.563598 7 Li s 97 -0.532666 6 Li pz - 53 -0.528868 4 H s 95 -0.487347 6 Li px + 96 1.496074 6 Li py 92 -1.140798 6 Li py + 102 1.071992 6 Li s 100 -1.053825 6 Li py + 104 0.571527 6 Li py 8 -0.511684 1 Li py + 42 0.502777 3 H s 73 -0.424903 5 Li s + 131 -0.426876 7 Li s 43 -0.372028 3 H s - Vector 90 Occ=0.000000D+00 E= 4.128021D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 + Vector 90 Occ=0.000000D+00 E= 4.123839D-01 + MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.662556 1 Li py 12 -1.228037 1 Li py - 4 -1.184788 1 Li py 16 0.779865 1 Li py - 33 0.468012 2 H s 9 -0.423726 1 Li pz - 102 0.410021 6 Li s 7 -0.401754 1 Li px - 133 -0.392388 7 Li py 75 -0.386935 5 Li py + 8 1.734220 1 Li py 33 1.426513 2 H s + 53 1.344413 4 H s 12 -1.276790 1 Li py + 102 1.253054 6 Li s 4 -1.213390 1 Li py + 16 0.812839 1 Li py 98 -0.772081 6 Li s + 95 0.617148 6 Li px 88 -0.582177 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.154122D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145967D-01 + MO Center= -1.7D-01, -1.5D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.967335 4 H s 33 5.554883 2 H s - 98 -3.436383 6 Li s 97 2.745520 6 Li pz - 95 2.573205 6 Li px 68 -2.250442 5 Li pz - 88 -2.176561 5 Li dzz 124 -2.142235 7 Li px - 141 -2.108287 7 Li dxx 52 2.037029 4 H s + 33 5.687549 2 H s 53 5.313619 4 H s + 98 -3.225754 6 Li s 95 2.859874 6 Li px + 97 2.608345 6 Li pz 124 -2.233919 7 Li px + 68 -2.168408 5 Li pz 14 2.148679 1 Li s + 141 -2.158277 7 Li dxx 88 -2.136892 5 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.252426D-01 - MO Center= -2.8D-01, -1.3D+00, -1.1D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.254209D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.732536 2 H s 53 -4.712720 4 H s - 95 3.045024 6 Li px 97 -3.021195 6 Li pz - 32 2.944832 2 H s 52 -2.542654 4 H s - 73 -2.370885 5 Li s 127 -2.263373 7 Li s - 69 2.130540 5 Li s 131 2.133496 7 Li s + 53 -5.445317 4 H s 33 5.085192 2 H s + 97 -3.204783 6 Li pz 95 2.917710 6 Li px + 52 -2.816023 4 H s 32 2.734212 2 H s + 69 2.336190 5 Li s 131 2.309205 7 Li s + 73 -2.227140 5 Li s 127 -2.196242 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.441027D-01 - MO Center= -6.1D-01, -1.1D+00, -5.7D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.451226D-01 + MO Center= -6.5D-01, -1.3D+00, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.174646 4 H s 26 -5.218926 1 Li dxz - 33 5.185483 2 H s 98 -4.053515 6 Li s - 68 -3.034364 5 Li pz 124 -2.906573 7 Li px - 52 2.555194 4 H s 88 -2.528668 5 Li dzz - 7 -2.496563 1 Li px 141 -2.454355 7 Li dxx + 53 -5.916423 4 H s 33 -5.752166 2 H s + 26 5.629908 1 Li dxz 98 4.450943 6 Li s + 68 3.116209 5 Li pz 124 2.939299 7 Li px + 88 2.604316 5 Li dzz 83 2.514164 5 Li dxx + 9 2.495181 1 Li pz 146 2.492496 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.590741D-01 - MO Center= 7.5D-01, 3.8D+00, 7.6D-01, r^2= 6.0D+00 + Vector 94 Occ=0.000000D+00 E= 4.619855D-01 + MO Center= 3.7D-01, 3.0D+00, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.315039 2 H s 9 -1.306934 1 Li pz - 7 1.209505 1 Li px 52 -1.117367 4 H s - 33 0.937467 2 H s 13 0.815873 1 Li pz - 11 -0.801231 1 Li px 131 -0.683748 7 Li s - 127 -0.665746 7 Li s 73 0.629364 5 Li s + 52 -2.318129 4 H s 32 2.268802 2 H s + 9 -2.145723 1 Li pz 7 2.008587 1 Li px + 127 -1.767292 7 Li s 69 1.758153 5 Li s + 13 1.631245 1 Li pz 11 -1.601753 1 Li px + 33 1.576973 2 H s 53 -1.465942 4 H s - Vector 95 Occ=0.000000D+00 E= 4.692978D-01 - MO Center= -7.8D-01, -1.3D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.707442D-01 + MO Center= -5.5D-01, -1.0D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.143149 7 Li s 73 6.952847 5 Li s - 33 -5.361257 2 H s 127 5.248893 7 Li s - 32 -5.209104 2 H s 69 -4.940105 5 Li s - 52 4.895531 4 H s 53 4.692845 4 H s - 7 -4.110493 1 Li px 9 3.997555 1 Li pz + 73 7.132968 5 Li s 131 -7.042826 7 Li s + 33 -5.081172 2 H s 53 4.807987 4 H s + 69 -4.815725 5 Li s 127 4.799760 7 Li s + 52 4.696287 4 H s 32 -4.670475 2 H s + 9 3.853486 1 Li pz 7 -3.559352 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.878287D-01 - MO Center= -4.5D-01, -6.3D-01, -4.0D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.908830D-01 + MO Center= -6.1D-01, -1.4D+00, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.471630 1 Li dzz 24 3.314520 1 Li dxx - 9 2.661090 1 Li pz 97 2.649305 6 Li pz - 95 2.225362 6 Li px 7 2.046344 1 Li px - 117 -2.009353 6 Li dzz 102 1.951100 6 Li s - 6 -1.938314 1 Li s 112 -1.858124 6 Li dxx + 24 3.680643 1 Li dxx 29 3.680225 1 Li dzz + 7 3.026132 1 Li px 9 2.862666 1 Li pz + 95 2.831604 6 Li px 97 2.583135 6 Li pz + 112 -2.342654 6 Li dxx 102 2.216802 6 Li s + 117 -2.221023 6 Li dzz 114 -2.125420 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.061331D-01 - MO Center= 5.9D-01, 2.6D+00, 6.3D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.957924D-01 + MO Center= 7.3D-01, 3.6D+00, 7.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.597796 6 Li s 53 -4.894124 4 H s - 33 -4.815136 2 H s 94 2.241665 6 Li s - 99 -1.803211 6 Li px 101 -1.758431 6 Li pz - 10 -1.738664 1 Li s 124 1.525226 7 Li px - 68 1.492444 5 Li pz 141 1.384691 7 Li dxx + 98 4.392518 6 Li s 33 -3.370888 2 H s + 53 -3.308689 4 H s 94 1.675958 6 Li s + 102 -1.273442 6 Li s 14 1.233450 1 Li s + 99 -1.166867 6 Li px 6 1.151352 1 Li s + 101 -1.155434 6 Li pz 124 0.981895 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.228087D-01 + MO Center= -3.4D-01, -1.4D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.540135 5 Li s 131 -3.537806 7 Li s + 65 2.472831 5 Li s 124 2.483499 7 Li px + 141 2.396414 7 Li dxx 68 -2.358944 5 Li pz + 88 -2.363404 5 Li dzz 123 -2.270627 7 Li s + 9 -2.134318 1 Li pz 7 2.070929 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.302633D-01 + MO Center= 3.0D-01, 7.3D-01, 3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.209063 4 H s 33 7.072266 2 H s + 98 -5.398123 6 Li s 52 4.593827 4 H s + 32 4.409773 2 H s 112 -2.800248 6 Li dxx + 117 -2.808130 6 Li dzz 97 2.620883 6 Li pz + 95 2.578691 6 Li px 29 -2.291569 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.359466D-01 + MO Center= 5.2D-01, 2.7D+00, 5.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.261238 6 Li s 53 4.947577 4 H s + 33 4.883903 2 H s 14 -4.358270 1 Li s + 52 3.343708 4 H s 32 3.231015 2 H s + 149 3.198768 8 H s 42 -3.008529 3 H s + 98 -2.711446 6 Li s 150 -2.584754 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.134139D-01 + MO Center= 1.9D-01, -1.4D+00, -1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.420641 4 H s 32 8.958546 2 H s + 97 -3.789290 6 Li pz 95 3.518417 6 Li px + 33 3.316139 2 H s 65 3.279907 5 Li s + 123 -3.231582 7 Li s 68 3.151866 5 Li pz + 53 -3.100983 4 H s 124 -2.840685 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.314988D-01 + MO Center= -5.6D-02, -1.4D+00, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.745724 2 H s 52 7.855821 4 H s + 94 -5.880702 6 Li s 124 -3.592744 7 Li px + 68 -3.417234 5 Li pz 6 -3.280160 1 Li s + 33 3.247144 2 H s 95 3.126947 6 Li px + 123 -2.964297 7 Li s 97 2.871553 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.618693D-01 + MO Center= -4.8D-02, -1.3D+00, -6.5D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.853192 2 H s 38 0.833951 2 H py + 58 -0.812390 4 H py 52 -0.601021 4 H s + 113 0.407815 6 Li dxy 116 -0.403485 6 Li dyz + 73 0.380190 5 Li s 142 -0.369136 7 Li dxy + 87 0.360683 5 Li dyz 131 -0.342230 7 Li s + + Vector 104 Occ=0.000000D+00 E= 6.950620D-01 + MO Center= 6.7D-03, -1.3D+00, -6.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.850143 4 H py 38 0.828504 2 H py + 14 -0.560825 1 Li s 102 0.533655 6 Li s + 32 0.520362 2 H s 87 -0.477169 5 Li dyz + 142 -0.461388 7 Li dxy 94 -0.424320 6 Li s + 52 0.420644 4 H s 116 0.360572 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.576505D-01 + MO Center= -4.2D-01, -1.5D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.336581 2 H s 52 -2.960145 4 H s + 9 -1.716778 1 Li pz 7 1.690571 1 Li px + 24 1.437012 1 Li dxx 29 -1.341047 1 Li dzz + 33 1.117410 2 H s 95 1.103597 6 Li px + 97 -0.941980 6 Li pz 57 0.868930 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.020490D-01 + MO Center= 1.9D-01, -1.4D+00, 7.6D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.177558 2 H s 95 1.063679 6 Li px + 32 1.049704 2 H s 97 -1.032988 6 Li pz + 117 1.035430 6 Li dzz 112 -1.022971 6 Li dxx + 53 -1.016915 4 H s 65 -0.966739 5 Li s + 52 -0.946872 4 H s 123 0.837952 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.169506D-01 + MO Center= -2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.387949 4 H s 32 2.332955 2 H s + 6 -2.166999 1 Li s 33 -1.803987 2 H s + 53 -1.733813 4 H s 102 -1.677293 6 Li s + 98 1.581192 6 Li s 14 1.400219 1 Li s + 7 -1.262689 1 Li px 9 -1.211813 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307456D-01 + MO Center= 7.7D-01, 4.4D+00, 7.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.310144 6 Li s 98 -1.354631 6 Li s + 53 1.123968 4 H s 33 1.118251 2 H s + 131 -0.951169 7 Li s 73 -0.880096 5 Li s + 148 -0.744993 8 H s 41 -0.729995 3 H s + 42 0.667225 3 H s 47 0.646430 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.526878D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845445 3 H px 49 -0.848772 3 H pz + 154 -0.845648 8 H px 156 0.848714 8 H pz + 33 0.280155 2 H s 53 -0.255469 4 H s + 32 0.250315 2 H s 52 -0.236023 4 H s + 73 -0.175696 5 Li s 131 0.169703 7 Li s + + Vector 110 Occ=0.000000D+00 E= 8.534410D-01 + MO Center= 8.0D-01, 4.5D+00, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.182283 3 H py 155 -1.184893 8 H py + 102 -0.428724 6 Li s 94 -0.391483 6 Li s + 73 0.335431 5 Li s 131 0.336306 7 Li s + 32 0.274594 2 H s 52 0.261989 4 H s + 14 -0.248586 1 Li s 10 0.190925 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.764574D-01 + MO Center= -2.1D-01, -1.3D+00, -1.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.919414 7 Li s 65 1.822323 5 Li s + 127 1.142066 7 Li s 53 -1.051685 4 H s + 33 -1.041901 2 H s 69 1.042322 5 Li s + 98 -0.984727 6 Li s 94 -0.937328 6 Li s + 115 0.933418 6 Li dyy 144 -0.762539 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068152D+00 + MO Center= -6.9D-01, -1.4D+00, -5.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.963616 7 Li dyz 78 0.932730 5 Li dxy + 136 -0.892466 7 Li dxy 81 0.862787 5 Li dyz + 145 0.432309 7 Li dyz 84 -0.414580 5 Li dxy + 142 0.347538 7 Li dxy 87 -0.334870 5 Li dyz + 110 -0.309381 6 Li dyz 107 0.298165 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074071D+00 + MO Center= -6.0D-01, -1.4D+00, -7.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.037499 5 Li dxy 139 1.025055 7 Li dyz + 81 0.858667 5 Li dyz 136 0.816759 7 Li dxy + 102 0.688567 6 Li s 84 -0.482655 5 Li dxy + 145 -0.481669 7 Li dyz 14 -0.384574 1 Li s + 87 -0.343871 5 Li dyz 142 -0.327457 7 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.080358D+00 + MO Center= -9.7D-01, -1.5D+00, -4.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.827978 1 Li s 138 -0.692640 7 Li dyy + 80 -0.620350 5 Li dyy 140 0.601183 7 Li dzz + 14 -0.564960 1 Li s 77 0.567074 5 Li dxx + 137 0.551230 7 Li dxz 73 0.540661 5 Li s + 53 0.499619 4 H s 79 0.460077 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084672D+00 + MO Center= -4.8D-01, -1.5D+00, -9.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.844195 5 Li s 131 -1.849329 7 Li s + 33 -0.915869 2 H s 17 0.850041 1 Li pz + 15 -0.835723 1 Li px 79 -0.747632 5 Li dxz + 137 0.691007 7 Li dxz 80 0.681636 5 Li dyy + 138 -0.621288 7 Li dyy 53 0.613787 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.096295D+00 + MO Center= -1.3D-01, -1.4D+00, -9.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.055141 5 Li dxy 81 -0.975825 5 Li dyz + 139 -0.852305 7 Li dyz 136 0.797503 7 Li dxy + 84 -0.587804 5 Li dxy 145 0.477738 7 Li dyz + 87 0.465281 5 Li dyz 110 0.430976 6 Li dyz + 142 -0.373476 7 Li dxy 107 -0.345655 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098760D+00 + MO Center= -1.0D+00, -1.4D+00, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.082455 7 Li dxy 139 -0.994270 7 Li dyz + 81 0.896439 5 Li dyz 78 -0.803116 5 Li dxy + 145 0.529112 7 Li dyz 142 -0.518738 7 Li dxy + 87 -0.432680 5 Li dyz 84 0.422071 5 Li dxy + 107 -0.359866 6 Li dxy 33 -0.318108 2 H s + + Vector 118 Occ=0.000000D+00 E= 1.113311D+00 + MO Center= -7.6D-01, -1.5D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.012554 1 Li s 14 -3.777769 1 Li s + 10 2.206895 1 Li s 131 1.391021 7 Li s + 27 -1.355826 1 Li dyy 73 1.329910 5 Li s + 123 -1.332445 7 Li s 137 -1.081353 7 Li dxz + 79 -1.068925 5 Li dxz 65 -1.056130 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121843D+00 + MO Center= 6.0D-01, -1.3D+00, 7.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.472278 6 Li s 53 -3.015379 4 H s + 65 2.769485 5 Li s 98 2.207264 6 Li s + 102 -1.873680 6 Li s 123 1.841955 7 Li s + 33 -1.798068 2 H s 52 -1.542429 4 H s + 115 -1.325948 6 Li dyy 6 -1.144920 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125145D+00 + MO Center= -3.3D-01, -1.4D+00, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.919190 2 H s 123 -3.701982 7 Li s + 53 -3.353668 4 H s 65 3.155405 5 Li s + 32 2.414151 2 H s 52 -2.084137 4 H s + 127 -1.928182 7 Li s 69 1.894042 5 Li s + 95 1.370819 6 Li px 97 -1.231942 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138167D+00 + MO Center= 7.9D-01, -1.3D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.330706 6 Li dxy 110 1.278072 6 Li dyz + 113 -0.796016 6 Li dxy 116 -0.768293 6 Li dyz + 102 0.753368 6 Li s 81 0.438465 5 Li dyz + 136 0.431386 7 Li dxy 131 -0.398295 7 Li s + 73 -0.392675 5 Li s 142 -0.318444 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151328D+00 + MO Center= 6.8D-01, -1.3D+00, 6.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.281645 6 Li dyz 107 1.242364 6 Li dxy + 113 -0.668611 6 Li dxy 116 0.638687 6 Li dyz + 81 -0.567427 5 Li dyz 136 0.534110 7 Li dxy + 87 0.412860 5 Li dyz 142 -0.383316 7 Li dxy + 22 0.368929 1 Li dyz 53 -0.254434 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.152362D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.386582 1 Li dxy 22 1.325399 1 Li dyz + 25 -0.819908 1 Li dxy 28 -0.795431 1 Li dyz + 14 -0.373181 1 Li s 102 0.337200 6 Li s + 116 -0.317390 6 Li dyz 20 -0.237799 1 Li dxz + 21 0.229383 1 Li dyy 33 -0.225177 2 H s + + Vector 124 Occ=0.000000D+00 E= 1.161715D+00 + MO Center= -7.9D-01, -1.5D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.911461 5 Li s 131 -1.770120 7 Li s + 69 -1.637788 5 Li s 127 1.587609 7 Li s + 123 1.347174 7 Li s 65 -1.292970 5 Li s + 13 -1.116920 1 Li pz 85 1.078833 5 Li dxz + 11 1.060460 1 Li px 7 1.046423 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171250D+00 + MO Center= 2.6D-01, -1.3D+00, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.927006 1 Li s 94 1.654529 6 Li s + 108 1.616208 6 Li dxz 14 -1.203627 1 Li s + 114 -1.113153 6 Li dxz 112 -0.923602 6 Li dxx + 117 -0.907981 6 Li dzz 21 -0.878403 1 Li dyy + 24 -0.770078 1 Li dxx 10 -0.765576 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186614D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.864898 6 Li s 6 -4.448243 1 Li s + 14 2.536615 1 Li s 102 -1.801865 6 Li s + 115 -1.782915 6 Li dyy 10 -1.685874 1 Li s + 27 1.662522 1 Li dyy 112 -1.369596 6 Li dxx + 117 -1.367611 6 Li dzz 98 1.297270 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194476D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.411631 1 Li dyz 19 1.395740 1 Li dxy + 28 0.953118 1 Li dyz 25 -0.943203 1 Li dxy + 145 0.367280 7 Li dyz 84 -0.361383 5 Li dxy + 87 0.232444 5 Li dyz 142 -0.227792 7 Li dxy + 107 0.207030 6 Li dxy 67 0.201385 5 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258903D+00 + MO Center= -8.8D-01, -1.5D+00, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.032878 5 Li s 131 -1.851487 7 Li s + 17 1.172202 1 Li pz 15 -1.164676 1 Li px + 52 1.029237 4 H s 33 0.999480 2 H s + 23 0.907956 1 Li dzz 18 -0.899393 1 Li dxx + 32 -0.806401 2 H s 53 -0.757245 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304189D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.417515 5 Li s 123 6.284501 7 Li s + 14 4.228162 1 Li s 94 -3.008944 6 Li s + 131 -2.008945 7 Li s 73 -1.924947 5 Li s + 86 -1.814545 5 Li dyy 144 -1.758171 7 Li dyy + 26 1.715936 1 Li dxz 83 -1.654572 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343555D+00 + MO Center= 8.1D-01, 4.6D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.527858 3 H s 148 -6.526799 8 H s + 47 2.839169 3 H px 49 2.832427 3 H pz + 154 2.840526 8 H px 156 2.833810 8 H pz + 14 1.064224 1 Li s 42 1.045512 3 H s + 149 -1.050699 8 H s 102 -0.961995 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.389350D+00 + MO Center= -3.2D-01, -1.4D+00, -6.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.420770 5 Li s 123 4.474602 7 Li s + 6 2.426141 1 Li s 83 -2.244933 5 Li dxx + 98 -2.233919 6 Li s 88 -2.081189 5 Li dzz + 86 -2.068096 5 Li dyy 146 -1.888197 7 Li dzz + 53 1.784893 4 H s 144 -1.735255 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.422003D+00 + MO Center= -4.6D-01, -1.4D+00, -1.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.184632 7 Li s 65 -10.675768 5 Li s + 141 -4.507300 7 Li dxx 146 -4.413145 7 Li dzz + 144 -4.167401 7 Li dyy 88 3.964867 5 Li dzz + 83 3.848456 5 Li dxx 86 3.628978 5 Li dyy + 33 2.478877 2 H s 135 -2.412493 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470598D+00 + MO Center= -4.6D-01, -1.4D+00, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.679262 5 Li s 123 12.455797 7 Li s + 88 -5.477573 5 Li dzz 141 -5.009813 7 Li dxx + 83 -4.722615 5 Li dxx 86 -4.624582 5 Li dyy + 146 -4.309186 7 Li dzz 144 -4.230362 7 Li dyy + 53 4.053038 4 H s 6 3.962492 1 Li s + + Vector 134 Occ=0.000000D+00 E= 1.503013D+00 + MO Center= -4.0D-01, -1.4D+00, -1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.361865 7 Li s 65 10.895670 5 Li s + 141 4.177151 7 Li dxx 88 -4.005652 5 Li dzz + 146 3.802110 7 Li dzz 83 -3.631100 5 Li dxx + 144 3.630368 7 Li dyy 86 -3.487424 5 Li dyy + 138 2.132795 7 Li dyy 80 -2.033304 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.528730D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.205802 6 Li s 6 11.060433 1 Li s + 112 -7.106543 6 Li dxx 117 -7.104224 6 Li dzz + 115 -6.448865 6 Li dyy 29 -3.990305 1 Li dzz + 24 -3.950123 1 Li dxx 27 -3.677298 1 Li dyy + 109 -3.626045 6 Li dyy 90 -3.480560 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585443D+00 + MO Center= -5.5D-01, -1.5D+00, -5.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.787620 1 Li s 94 -10.638979 6 Li s + 24 -7.519059 1 Li dxx 29 -7.535660 1 Li dzz + 27 -6.372047 1 Li dyy 112 4.531559 6 Li dxx + 117 4.546706 6 Li dzz 21 -3.780545 1 Li dyy + 115 3.758903 6 Li dyy 2 -3.558515 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.248810D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.873384 6 Li s 41 -1.433412 3 H s + 148 -1.423447 8 H s 131 -1.400552 7 Li s + 73 -1.316561 5 Li s 33 1.148753 2 H s + 40 1.123119 3 H s 53 1.123273 4 H s + 147 1.122445 8 H s 42 1.041251 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368442D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.706995 3 H s 148 -3.706369 8 H s + 102 2.242214 6 Li s 42 -1.971512 3 H s + 149 1.978339 8 H s 14 -1.701488 1 Li s + 150 -1.378609 8 H s 43 1.339840 3 H s + 40 -1.097788 3 H s 147 1.098360 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420382D+00 + MO Center= 2.4D-01, -1.4D+00, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.393384 4 H s 32 4.436890 2 H s + 51 -2.428006 4 H s 31 -1.983320 2 H s + 68 -1.785100 5 Li pz 97 1.471786 6 Li pz + 124 -1.466325 7 Li px 53 1.404544 4 H s + 117 -1.358362 6 Li dzz 50 1.305544 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.437128D+00 + MO Center= -2.2D-01, -1.4D+00, 2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.460850 2 H s 52 -4.333325 4 H s + 31 -2.392772 2 H s 51 1.915792 4 H s + 95 1.779363 6 Li px 33 1.627366 2 H s + 124 -1.614587 7 Li px 97 -1.495671 6 Li pz + 30 1.300592 2 H s 68 1.261415 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.237039D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.937965 6 Li s 41 -0.560328 3 H s + 148 -0.548623 8 H s 44 -0.517530 3 H px + 151 0.519287 8 H px 46 -0.516297 3 H pz + 153 0.518060 8 H pz 98 -0.433873 6 Li s + 131 -0.432765 7 Li s 73 -0.412818 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543679D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.814607 7 Li s 73 0.802476 5 Li s + 44 0.591240 3 H px 46 -0.593168 3 H pz + 151 0.587135 8 H px 153 -0.588984 8 H pz + 17 0.292318 1 Li pz 15 -0.286720 1 Li px + 47 -0.284363 3 H px 49 0.285334 3 H pz + + Vector 143 Occ=0.000000D+00 E= 3.563812D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.372616 6 Li s 33 -1.122526 2 H s + 53 -1.098427 4 H s 45 -0.828772 3 H py + 152 -0.831115 8 H py 48 0.408164 3 H py + 155 0.407163 8 H py 99 -0.336827 6 Li px + 101 -0.335676 6 Li pz 14 0.315806 1 Li s + + Vector 144 Occ=0.000000D+00 E= 3.696390D+00 + MO Center= 6.2D-03, -1.4D+00, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877429 2 H py 55 -0.878648 4 H py + 38 -0.552352 2 H py 58 0.551238 4 H py + 116 0.129232 6 Li dyz 113 -0.127741 6 Li dxy + 87 -0.104682 5 Li dyz 142 0.102218 7 Li dxy + 32 -0.099005 2 H s 33 -0.085606 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.720422D+00 + MO Center= 1.9D-03, -1.4D+00, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883082 2 H py 55 0.880740 4 H py + 38 -0.571627 2 H py 58 -0.568210 4 H py + 96 0.140829 6 Li py 87 0.137726 5 Li dyz + 142 0.135606 7 Li dxy 102 -0.111363 6 Li s + 116 -0.101863 6 Li dyz 113 -0.098505 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818478D+00 + MO Center= 2.4D-01, -1.4D+00, -3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.459953 1 Li s 54 -0.943796 4 H px + 57 0.707327 4 H px 36 -0.700600 2 H pz + 7 0.664705 1 Li px 52 -0.638761 4 H s + 10 -0.598698 1 Li s 39 0.525728 2 H pz + 9 0.480326 1 Li pz 102 0.477396 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.832175D+00 + MO Center= -2.8D-01, -1.4D+00, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.999321 2 H pz 131 0.943511 7 Li s + 73 -0.914007 5 Li s 54 -0.780830 4 H px + 32 0.767848 2 H s 39 -0.759561 2 H pz + 9 -0.699650 1 Li pz 52 -0.665070 4 H s + 57 0.591331 4 H px 17 -0.554923 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848576D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.642819 8 H px 153 0.645421 8 H pz + 44 0.639171 3 H px 46 -0.641697 3 H pz + 156 -0.468141 8 H pz 47 -0.464679 3 H px + 49 0.466507 3 H pz 154 0.466242 8 H px + 73 0.079890 5 Li s 131 -0.077659 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849311D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.902249 3 H py 152 -0.898905 8 H py + 48 -0.656456 3 H py 155 0.653137 8 H py + 102 0.200248 6 Li s 131 -0.150337 7 Li s + 73 -0.140623 5 Li s 14 0.094079 1 Li s + 10 -0.092591 1 Li s 151 0.089298 8 H px + + Vector 150 Occ=0.000000D+00 E= 3.989066D+00 + MO Center= 5.5D-01, -1.4D+00, -6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.496307 5 Li s 56 -1.107114 4 H pz + 59 1.002058 4 H pz 94 -0.795745 6 Li s + 123 -0.775838 7 Li s 34 0.654049 2 H px + 37 -0.596580 2 H px 86 -0.446977 5 Li dyy + 131 0.426052 7 Li s 73 -0.395499 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.999941D+00 + MO Center= -5.2D-01, -1.4D+00, 6.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.743628 6 Li s 123 -1.563658 7 Li s + 34 1.034555 2 H px 37 -0.948849 2 H px + 65 -0.900553 5 Li s 115 -0.762218 6 Li dyy + 117 -0.628853 6 Li dzz 6 0.579522 1 Li s + 112 -0.537164 6 Li dxx 56 0.527571 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.302479D+00 + MO Center= -3.6D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.036205 7 Li s 94 2.994306 6 Li s + 65 2.919621 5 Li s 6 -1.371701 1 Li s + 33 -0.992640 2 H s 53 -0.956473 4 H s + 118 -0.931546 7 Li s 60 -0.890109 5 Li s + 89 -0.854302 6 Li s 32 -0.729195 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319648D+00 + MO Center= -6.6D-01, -1.5D+00, -7.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.264975 5 Li s 123 -3.189181 7 Li s + 60 -1.153367 5 Li s 118 1.130752 7 Li s + 61 0.931565 5 Li s 119 -0.914993 7 Li s + 73 0.869683 5 Li s 131 -0.859514 7 Li s + 86 -0.815966 5 Li dyy 83 -0.811085 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359070D+00 + MO Center= -7.7D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.344833 1 Li s 65 1.399380 5 Li s + 123 1.339638 7 Li s 1 -1.283351 1 Li s + 2 1.069725 1 Li s 102 -1.016511 6 Li s + 27 -0.838260 1 Li dyy 98 0.820429 6 Li s + 18 -0.769022 1 Li dxx 23 -0.771046 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421130D+00 + MO Center= 1.8D-01, -1.4D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.752283 6 Li s 6 2.511403 1 Li s + 89 -1.232193 6 Li s 90 1.103667 6 Li s + 1 -0.828269 1 Li s 106 -0.735309 6 Li dxx + 111 -0.729280 6 Li dzz 102 0.685582 6 Li s + 27 -0.655092 1 Li dyy 115 -0.655043 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039602D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642495 3 H s 148 -1.643742 8 H s + 47 0.934105 3 H px 49 0.931899 3 H pz + 154 0.933445 8 H px 156 0.931223 8 H pz + 44 -0.820840 3 H px 46 -0.818904 3 H pz + 151 -0.820036 8 H px 153 -0.818082 8 H pz alpha - beta orbital overlaps @@ -223702,77 +343814,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.883 0.717 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.752 0.892 0.723 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.963 0.763 0.897 0.989 0.960 0.946 0.892 0.836 0.816 0.768 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.974 0.741 0.895 0.989 0.922 0.895 0.893 0.769 0.742 0.567 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 24 29 32 - overlap 0.666 0.680 0.623 0.708 0.646 0.960 0.710 0.572 0.784 0.600 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.685 0.720 0.552 0.718 0.812 0.986 0.922 0.596 0.682 0.572 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.892 0.718 0.941 0.629 0.853 0.838 0.790 0.903 0.857 0.954 + beta 29 34 33 36 35 38 39 32 37 40 + overlap 0.648 0.790 0.888 0.833 0.785 0.704 0.789 0.790 0.725 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.898 0.944 0.906 0.866 0.872 0.894 0.827 0.822 0.945 0.656 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.902 0.920 0.871 0.867 0.780 0.737 0.967 0.825 0.958 0.758 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.730 0.821 0.834 0.723 0.771 0.946 0.918 0.706 0.971 0.722 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.801 0.909 0.925 0.775 0.811 0.964 0.753 0.974 0.958 0.732 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.968 0.956 0.970 0.948 0.976 0.994 0.995 0.952 0.948 + overlap 0.959 0.948 0.958 0.964 0.949 0.975 0.993 0.995 0.939 0.934 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.830 0.822 0.993 0.741 0.960 0.705 0.953 0.951 0.911 + overlap 0.984 0.825 0.817 0.995 0.972 0.954 0.943 0.976 0.951 0.900 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.642 0.664 0.914 0.777 0.706 0.893 0.980 0.714 0.855 0.868 + beta 82 81 85 83 84 87 88 89 86 91 + overlap 0.832 0.777 0.907 0.962 0.713 0.837 0.983 0.822 0.991 0.840 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.992 0.899 0.957 0.996 0.995 0.991 0.992 0.988 0.869 0.862 + overlap 0.993 0.852 0.846 0.988 0.988 0.991 0.991 0.878 0.982 0.873 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.888 0.889 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.992 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.958 0.865 0.874 0.886 0.653 0.828 0.905 0.810 0.886 + overlap 0.995 0.965 0.875 0.879 0.897 0.659 0.859 0.924 0.845 0.887 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.735 0.763 0.816 0.952 0.950 0.787 0.997 0.996 0.981 1.000 + overlap 0.773 0.761 0.848 0.963 0.985 0.773 0.997 0.997 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.931 0.883 0.944 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.934 0.928 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -223787,13 +343899,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60594437 y = -1.99333799 z = -0.60888186 + x = -0.56816771 y = -1.97957807 z = -0.56634858 moments of inertia (a.u.) ------------------ - 618.156151344854 -85.516805142955 216.469242347018 - -85.516805142955 723.924601212528 -84.650414479573 - 216.469242347018 -84.650414479573 612.091681348566 + 620.637004723721 -59.105235553671 211.365104117715 + -59.105235553671 735.516097379248 -57.862850618548 + 211.365104117715 -57.862850618548 608.178812115653 Multipole analysis of the density --------------------------------- @@ -223802,20 +343914,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.308877 4.948878 1.802759 -6.442759 - 1 0 1 0 -2.101910 11.084933 7.217908 -20.404752 - 1 0 0 1 0.191775 4.826958 1.833670 -6.468853 + 1 1 0 0 0.344868 4.767583 1.616443 -6.039158 + 1 0 1 0 -2.488138 10.390061 7.379544 -20.257743 + 1 0 0 1 0.380936 4.765832 1.629537 -6.014432 - 2 2 0 0 3.583266 -95.222390 -68.363179 167.168835 - 2 1 1 0 0.250602 -41.108452 -28.953093 70.312148 - 2 1 0 1 -17.976327 36.172072 34.545536 -88.693935 - 2 0 2 0 -11.185207 -141.742265 -120.743073 251.300131 - 2 0 1 1 0.620218 -40.650391 -29.046429 70.317039 - 2 0 0 2 4.559850 -95.927450 -69.767856 170.255155 + 2 2 0 0 3.853500 -95.000649 -68.241819 167.095969 + 2 1 1 0 -0.405353 -32.969114 -23.432845 55.996606 + 2 1 0 1 -17.761176 35.632480 34.520053 -87.913709 + 2 0 2 0 -9.976271 -139.144654 -124.046451 253.214835 + 2 0 1 1 -0.611749 -32.921495 -23.475568 55.785315 + 2 0 0 2 4.882411 -97.445512 -70.207796 172.535719 Line search: - step= 1.00 grad=-5.9D-06 hess= 2.1D-06 energy= -29.708976 mode=accept - new step= 1.00 predicted energy= -29.708976 + step= 1.00 grad=-4.6D-06 hess= 9.7D-07 energy= -29.708925 mode=accept + new step= 1.00 predicted energy= -29.708925 -------- Step 51 @@ -223829,14 +343941,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12972045 -1.83839430 -1.10314756 - 2 h 1.0000 -1.14366010 -1.27047469 1.07112520 - 3 h 1.0000 0.63203822 4.38742743 0.64796437 - 4 h 1.0000 1.04948594 -1.24993979 -1.18807911 - 5 li 3.0000 1.61463463 -1.57391814 -3.12375754 - 6 li 3.0000 0.88357280 -0.75935859 0.86447862 - 7 li 3.0000 -3.08554107 -1.58229023 1.63636190 - 8 h 1.0000 1.20393653 4.59714041 1.22401358 + 1 li 3.0000 -1.14066355 -1.56509150 -1.13674538 + 2 h 1.0000 -1.10911095 -1.39772918 1.10201475 + 3 h 1.0000 0.51898010 4.54832482 0.53765757 + 4 h 1.0000 1.11769667 -1.38248964 -1.12961127 + 5 li 3.0000 1.61374152 -1.44826522 -3.11774892 + 6 li 3.0000 0.98276981 -1.23803655 0.98043212 + 7 li 3.0000 -3.06611361 -1.46367102 1.66823205 + 8 h 1.0000 1.10744650 4.65715040 1.12472855 Atomic Mass ----------- @@ -223845,13 +343957,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5726209360 + Effective nuclear repulsion energy (a.u.) 15.5138984805 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4427593879 -20.4047517873 -6.4688526854 + -6.0391582553 -20.2577425606 -6.0144323823 NWChem DFT Module @@ -223871,7 +343983,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708975983918 + Total DFT energy = -29.708925307358 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -223889,26 +344061,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.134862 -3.474061 -2.084647 -0.000047 0.000039 0.000198 - 2 h -2.161204 -2.400849 2.024133 0.000068 -0.000110 -0.000102 - 3 h 1.194379 8.291036 1.224475 0.000109 -0.000042 0.000105 - 4 h 1.983241 -2.362044 -2.245144 -0.000019 0.000057 -0.000081 - 5 li 3.051217 -2.974274 -5.903046 0.000058 -0.000023 -0.000051 - 6 li 1.669710 -1.434980 1.633628 -0.000126 -0.000036 0.000086 - 7 li -5.830827 -2.990095 3.092276 0.000063 0.000066 -0.000052 - 8 h 2.275110 8.687336 2.313050 -0.000106 0.000050 -0.000104 + 1 li -2.155542 -2.957594 -2.148137 -0.000078 0.000024 0.000201 + 2 h -2.095916 -2.641325 2.082506 0.000037 -0.000065 -0.000251 + 3 h 0.980730 8.595088 1.016025 0.000088 0.000006 0.000089 + 4 h 2.112140 -2.612527 -2.134656 0.000189 -0.000013 -0.000144 + 5 li 3.049529 -2.736824 -5.891691 0.000004 0.000005 -0.000168 + 6 li 1.857166 -2.339550 1.852748 -0.000320 -0.000015 0.000341 + 7 li -5.794115 -2.765937 3.152501 0.000175 0.000043 0.000028 + 8 h 2.092770 8.800738 2.125429 -0.000094 0.000015 -0.000095 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.23 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.24 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -29.70897598 -3.8D-06 0.00020 0.00008 0.00758 0.01890 3302.7 +@ 51 -29.70892531 -3.7D-06 0.00034 0.00014 0.00731 0.01654 237.0 ok ok @@ -223943,9 +344115,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -223969,7 +344141,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -223981,1955 +344153,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3233.8 - Time prior to 1st pass: 3233.8 + Time after variat. SCF: 237.2 + Time prior to 1st pass: 237.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089575747 -4.53D+01 1.15D-04 1.64D-05 3237.3 - 3.88D-05 1.67D-05 - d= 0,ls=0.0,diis 2 -29.7089752731 -1.77D-05 5.93D-05 1.34D-06 3240.8 - 2.00D-05 1.02D-06 - d= 0,ls=0.0,diis 3 -29.7089757286 -4.56D-07 6.73D-05 7.02D-07 3244.3 - 8.21D-06 4.58D-07 - d= 0,ls=0.0,diis 4 -29.7089724028 3.33D-06 5.58D-05 1.59D-06 3247.7 - 4.63D-06 5.14D-07 - d= 0,ls=0.0,diis 5 -29.7089769948 -4.59D-06 1.21D-05 9.41D-08 3251.2 - 2.09D-06 3.37D-08 - d= 0,ls=0.0,diis 6 -29.7089772509 -2.56D-07 2.99D-06 7.91D-09 3254.7 - 9.16D-07 5.38D-09 + d= 0,ls=0.0,diis 1 -29.7089080685 -4.52D+01 1.09D-04 2.07D-05 237.4 + 4.79D-05 2.11D-05 + d= 0,ls=0.0,diis 2 -29.7089292999 -2.12D-05 9.64D-05 1.88D-06 237.6 + 1.76D-05 1.34D-06 + d= 0,ls=0.0,diis 3 -29.7089276853 1.61D-06 1.18D-04 1.70D-06 237.9 + 1.13D-05 8.02D-07 + d= 0,ls=0.0,diis 4 -29.7089189887 8.70D-06 8.23D-05 4.30D-06 238.1 + 6.90D-06 1.40D-06 + d= 0,ls=0.0,diis 5 -29.7089319224 -1.29D-05 1.34D-05 6.45D-08 238.3 + 2.19D-06 2.23D-08 + d= 0,ls=0.0,diis 6 -29.7089320752 -1.53D-07 4.20D-06 1.37D-08 238.5 + 1.12D-06 7.83D-09 - Total DFT energy = -29.708977250858 - One electron energy = -69.907498136197 - Coulomb energy = 30.478109955543 - Exchange-Corr. energy = -5.829883331725 - Nuclear repulsion energy = 15.550294261520 + Total DFT energy = -29.708932075213 + One electron energy = -69.843152201702 + Coulomb energy = 30.450412562448 + Exchange-Corr. energy = -5.829918122954 + Nuclear repulsion energy = 15.513725686996 - Numeric. integr. density = 14.999998869278 + Numeric. integr. density = 15.000000635676 - Total iterative time = 20.9s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782545D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782132D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587479 5 Li s 61 0.434800 5 Li s + 118 0.587462 7 Li s 119 0.434926 7 Li s + 123 0.087306 7 Li s 131 -0.062468 7 Li s + 33 0.052245 2 H s 141 -0.043901 7 Li dxx + 146 -0.038973 7 Li dzz 144 -0.036574 7 Li dyy + 98 -0.027871 6 Li s 32 0.026247 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780989D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781447D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587477 7 Li s 119 0.434969 7 Li s + 60 0.587468 5 Li s 61 0.434993 5 Li s + 65 0.087252 5 Li s 73 -0.061268 5 Li s + 53 0.050155 4 H s 88 -0.043960 5 Li dzz + 83 -0.038772 5 Li dxx 86 -0.036369 5 Li dyy + 98 -0.027523 6 Li s 52 0.026157 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772027D+00 - MO Center= 8.8D-01, -7.4D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772231D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434257 6 Li s + 89 0.587490 6 Li s 90 0.434224 6 Li s + 94 0.074372 6 Li s 33 0.046773 2 H s + 53 0.045151 4 H s 112 -0.045051 6 Li dxx + 117 -0.045039 6 Li dzz 115 -0.037081 6 Li dyy + 102 -0.033401 6 Li s 32 0.025114 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751967D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751776D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588282 1 Li s 2 0.429691 1 Li s + 1 0.588281 1 Li s 2 0.429699 1 Li s + 6 0.117816 1 Li s 24 -0.053895 1 Li dxx + 29 -0.054161 1 Li dzz 27 -0.045336 1 Li dyy + 14 -0.036116 1 Li s 98 -0.026307 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.416933D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365464D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246371 3 H s 148 0.247062 8 H s - 102 0.213371 6 Li s 42 0.200438 3 H s - 40 0.182461 3 H s 147 0.181788 8 H s - 149 0.178087 8 H s + 41 0.247055 3 H s 148 0.247503 8 H s + 42 0.192892 3 H s 40 0.182186 3 H s + 147 0.181837 8 H s 149 0.182476 8 H s + 102 0.145768 6 Li s 73 -0.068646 5 Li s + 131 -0.067605 7 Li s 98 0.055249 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.916638D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919646D-01 + MO Center= -1.4D-01, -1.4D+00, 4.2D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.315129 2 H s 52 0.309408 4 H s - 94 0.234954 6 Li s 6 0.189004 1 Li s - 31 0.166236 2 H s 51 0.165922 4 H s + 32 0.323632 2 H s 52 0.299570 4 H s + 94 0.232055 6 Li s 6 0.189355 1 Li s + 31 0.172996 2 H s 51 0.159341 4 H s + 102 -0.120821 6 Li s 30 0.118545 2 H s + 50 0.109529 4 H s 123 0.099464 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.650338D-01 - MO Center= -1.2D-01, -1.3D+00, -1.4D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652349D-01 + MO Center= 1.8D-03, -1.4D+00, -1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330020 2 H s 52 -0.327414 4 H s - 31 0.185890 2 H s 51 -0.185984 4 H s - 131 -0.159406 7 Li s 73 0.153118 5 Li s + 52 -0.337815 4 H s 32 0.315838 2 H s + 51 -0.191655 4 H s 31 0.180400 2 H s + 73 0.160625 5 Li s 131 -0.160608 7 Li s + 65 -0.148671 5 Li s 123 0.142083 7 Li s + 50 -0.126169 4 H s 30 0.118347 2 H s - Vector 8 Occ=1.000000D+00 E=-1.612793D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.613934D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283824 6 Li s 10 0.259148 1 Li s - 123 0.230738 7 Li s 65 0.229386 5 Li s - 6 0.226827 1 Li s 69 0.218325 5 Li s - 127 0.214230 7 Li s 98 -0.164963 6 Li s + 102 0.279817 6 Li s 10 -0.254247 1 Li s + 123 -0.231910 7 Li s 65 -0.229662 5 Li s + 6 -0.226167 1 Li s 127 -0.221321 7 Li s + 69 -0.212424 5 Li s 98 0.160107 6 Li s + 7 0.156555 1 Li px 9 0.154215 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471921D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.472060D-01 + MO Center= -1.5D+00, -1.6D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.330894 5 Li s 123 -0.304485 7 Li s - 73 0.302260 5 Li s 131 -0.290162 7 Li s - 69 0.236585 5 Li s 127 -0.200734 7 Li s - 68 -0.175603 5 Li pz 124 0.167037 7 Li px - 53 -0.160717 4 H s 13 -0.153081 1 Li pz + 123 -0.327288 7 Li s 65 0.309650 5 Li s + 131 -0.300431 7 Li s 73 0.285224 5 Li s + 127 -0.231112 7 Li s 69 0.207784 5 Li s + 124 0.182068 7 Li px 68 -0.173947 5 Li pz + 33 0.165154 2 H s 53 -0.152414 4 H s - Vector 10 Occ=0.000000D+00 E=-1.321862D-01 - MO Center= 1.5D-01, -1.2D+00, 2.5D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325178D-01 + MO Center= 3.1D-01, -1.4D+00, 3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.195947 1 Li s 102 -0.539334 6 Li s - 98 -0.533793 6 Li s 131 -0.424308 7 Li s - 73 -0.415237 5 Li s 127 -0.395252 7 Li s - 10 0.384762 1 Li s 69 -0.370805 5 Li s - 6 0.264453 1 Li s 94 -0.240306 6 Li s + 14 1.213551 1 Li s 102 -0.593954 6 Li s + 98 -0.557759 6 Li s 73 -0.405053 5 Li s + 131 -0.399022 7 Li s 10 0.394871 1 Li s + 69 -0.384012 5 Li s 127 -0.379058 7 Li s + 6 0.255253 1 Li s 94 -0.223316 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208359D-01 - MO Center= -2.5D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207515D-01 + MO Center= -3.6D-01, -1.9D+00, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.583496 6 Li s 102 0.329926 6 Li s - 53 -0.311019 4 H s 33 -0.287168 2 H s - 100 -0.255219 6 Li py 73 -0.243866 5 Li s - 131 -0.241750 7 Li s 14 0.180150 1 Li s - 43 -0.177685 3 H s 8 -0.168398 1 Li py + 98 0.521255 6 Li s 14 0.367661 1 Li s + 73 -0.312496 5 Li s 33 -0.299995 2 H s + 53 -0.295433 4 H s 131 -0.288074 7 Li s + 102 0.270363 6 Li s 100 -0.261200 6 Li py + 129 -0.162988 7 Li py 8 -0.158652 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.169572D-01 - MO Center= 3.3D-01, -7.0D-01, 4.1D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177156D-01 + MO Center= 5.2D-01, -9.9D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.368062 6 Li s 131 -0.568138 7 Li s - 73 -0.457176 5 Li s 98 0.397136 6 Li s - 94 0.304783 6 Li s 10 0.257939 1 Li s - 53 -0.246153 4 H s 99 0.222370 6 Li px - 33 -0.217587 2 H s 101 0.196256 6 Li pz + 102 1.467323 6 Li s 73 -0.599960 5 Li s + 131 -0.476580 7 Li s 98 0.444511 6 Li s + 33 -0.253777 2 H s 94 0.250661 6 Li s + 14 -0.233384 1 Li s 101 0.223289 6 Li pz + 10 0.210997 1 Li s 53 -0.192372 4 H s - Vector 13 Occ=0.000000D+00 E=-1.138809D-01 - MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.139718D-01 + MO Center= 2.5D-01, -1.3D+00, 1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.641375 7 Li s 73 1.612156 5 Li s - 17 0.708114 1 Li pz 15 -0.693110 1 Li px - 33 0.410597 2 H s 53 -0.375569 4 H s - 70 0.339168 5 Li px 130 -0.332847 7 Li pz - 101 -0.329608 6 Li pz 99 0.310145 6 Li px + 131 -1.658087 7 Li s 73 1.599700 5 Li s + 15 -0.683445 1 Li px 17 0.683069 1 Li pz + 53 -0.425178 4 H s 33 0.382693 2 H s + 130 -0.351462 7 Li pz 70 0.343325 5 Li px + 99 0.330553 6 Li px 101 -0.307931 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.836317D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.839125D-02 + MO Center= -7.7D-01, -1.5D+00, -8.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.399790 5 Li py 129 -0.395284 7 Li py - 131 -0.281431 7 Li s 73 0.265513 5 Li s - 67 0.197118 5 Li py 75 0.195763 5 Li py - 125 -0.195854 7 Li py 133 -0.191005 7 Li py + 71 0.423476 5 Li py 129 -0.423413 7 Li py + 73 0.303532 5 Li s 131 -0.303596 7 Li s + 133 -0.216139 7 Li py 75 0.210199 5 Li py + 67 0.208998 5 Li py 125 -0.208332 7 Li py + 15 -0.115107 1 Li px 17 0.114380 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.549952D-02 - MO Center= 3.3D-01, -5.3D-01, 2.2D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644732D-02 + MO Center= 7.6D-01, -1.0D+00, 7.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.012277 4 H s 33 -0.969672 2 H s - 14 0.949374 1 Li s 10 -0.722348 1 Li s - 43 0.661156 3 H s 100 -0.611720 6 Li py - 150 -0.575392 8 H s 98 0.537159 6 Li s - 99 -0.500445 6 Li px 101 -0.497171 6 Li pz + 14 2.025459 1 Li s 102 -1.885033 6 Li s + 100 -0.913962 6 Li py 98 0.845096 6 Li s + 33 -0.692281 2 H s 53 -0.688235 4 H s + 104 -0.655181 6 Li py 43 0.541572 3 H s + 150 -0.500165 8 H s 10 -0.475293 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.360822D-02 - MO Center= 6.8D-01, -7.4D-01, 6.5D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396796D-02 + MO Center= 3.2D-01, -9.0D-01, 3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.606509 1 Li s 98 1.189792 6 Li s - 131 -0.961922 7 Li s 73 -0.926838 5 Li s - 100 -0.908958 6 Li py 102 -0.910882 6 Li s - 104 -0.659412 6 Li py 16 0.551012 1 Li py - 10 -0.479517 1 Li s 12 0.466448 1 Li py + 14 1.737432 1 Li s 73 -1.130494 5 Li s + 131 -1.134238 7 Li s 33 0.590432 2 H s + 53 0.531385 4 H s 128 -0.492169 7 Li px + 72 -0.468223 5 Li pz 132 -0.400068 7 Li px + 76 -0.390377 5 Li pz 70 -0.336330 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.877682D-02 - MO Center= 4.7D-01, -7.7D-01, 8.9D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.840137D-02 + MO Center= 8.2D-01, -1.2D+00, 7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.588387 5 Li s 131 -2.020382 7 Li s - 33 -1.719964 2 H s 53 1.673468 4 H s - 14 -1.253952 1 Li s 15 -1.198896 1 Li px - 17 0.796956 1 Li pz 101 0.761077 6 Li pz - 103 -0.745192 6 Li px 105 0.679315 6 Li pz + 73 2.437224 5 Li s 131 -2.301808 7 Li s + 33 -1.783132 2 H s 53 1.784792 4 H s + 15 -1.130011 1 Li px 17 1.128086 1 Li pz + 101 0.742927 6 Li pz 99 -0.717728 6 Li px + 105 0.631688 6 Li pz 103 -0.603069 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.829931D-02 - MO Center= -2.5D-01, -7.1D-01, -7.2D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.669425D-02 + MO Center= -1.5D+00, -9.1D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.239911 1 Li s 102 -2.791148 6 Li s - 131 -2.376870 7 Li s 17 1.379102 1 Li pz - 73 -1.200701 5 Li s 10 -0.946987 1 Li s - 15 0.899759 1 Li px 43 0.699654 3 H s - 150 -0.642724 8 H s 69 -0.623148 5 Li s + 14 8.263323 1 Li s 102 -4.438490 6 Li s + 15 1.442326 1 Li px 17 1.345660 1 Li pz + 73 -1.316323 5 Li s 131 -1.065423 7 Li s + 10 -1.020157 1 Li s 127 -0.714363 7 Li s + 69 -0.691995 5 Li s 103 0.512995 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.192908D-02 - MO Center= 1.8D-01, 2.2D-01, 2.1D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.163954D-02 + MO Center= -3.3D-01, -1.1D+00, -2.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.278792 6 Li s 73 -1.669662 5 Li s - 131 -1.632754 7 Li s 98 -1.197914 6 Li s - 76 -0.526372 5 Li pz 132 -0.521891 7 Li px - 14 0.487990 1 Li s 150 0.466299 8 H s - 53 0.422513 4 H s 33 0.412812 2 H s + 102 3.727945 6 Li s 73 -1.597786 5 Li s + 131 -1.522508 7 Li s 98 -0.957452 6 Li s + 103 -0.531358 6 Li px 105 -0.511315 6 Li pz + 133 0.505844 7 Li py 12 -0.502200 1 Li py + 75 0.492672 5 Li py 14 -0.447841 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.086617D-02 - MO Center= -1.1D+00, -1.7D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.940054D-02 + MO Center= -1.0D+00, -1.6D+00, -8.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.739994 6 Li s 73 -2.261149 5 Li s - 131 -1.777859 7 Li s 10 -1.061881 1 Li s - 69 0.927784 5 Li s 150 -0.923725 8 H s - 43 0.881994 3 H s 98 0.851987 6 Li s - 127 0.830921 7 Li s 105 -0.778096 6 Li pz + 14 4.206123 1 Li s 131 -3.330198 7 Li s + 73 -3.291222 5 Li s 102 2.686183 6 Li s + 10 -1.136470 1 Li s 15 0.880595 1 Li px + 17 0.857143 1 Li pz 33 -0.831536 2 H s + 53 -0.812643 4 H s 76 -0.577992 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.914957D-02 - MO Center= 2.3D-01, -1.5D+00, 1.9D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.814224D-02 + MO Center= 5.0D-01, -9.5D-01, 1.6D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.605777 1 Li s 131 -2.375607 7 Li s - 73 -2.194507 5 Li s 98 -0.935200 6 Li s - 17 0.854314 1 Li pz 15 0.799487 1 Li px - 102 0.651307 6 Li s 12 0.591483 1 Li py - 75 -0.576961 5 Li py 133 -0.577523 7 Li py + 14 3.387967 1 Li s 102 -3.066970 6 Li s + 131 -1.672468 7 Li s 10 -1.393073 1 Li s + 98 1.280520 6 Li s 127 0.933887 7 Li s + 150 -0.866142 8 H s 43 0.858876 3 H s + 17 0.748568 1 Li pz 69 0.694197 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671621D-02 - MO Center= -2.4D+00, -2.2D+00, -2.1D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.673731D-02 + MO Center= -1.8D+00, -1.4D+00, -2.7D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.660975 7 Li s 73 6.394363 5 Li s - 17 2.036189 1 Li pz 15 -1.959442 1 Li px - 134 1.038364 7 Li pz 74 -1.006071 5 Li px - 127 0.982245 7 Li s 69 -0.926612 5 Li s - 132 -0.500328 7 Li px 33 -0.479870 2 H s + 73 7.093139 5 Li s 131 -7.023859 7 Li s + 15 -2.175882 1 Li px 17 2.107280 1 Li pz + 74 -1.123343 5 Li px 134 1.107409 7 Li pz + 69 -1.018726 5 Li s 127 0.841193 7 Li s + 132 -0.612249 7 Li px 76 0.565014 5 Li pz - Vector 23 Occ=0.000000D+00 E=-6.391016D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.418633D-02 + MO Center= -1.4D+00, -8.4D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.260798 1 Li py 98 -1.236942 6 Li s - 133 -0.897817 7 Li py 75 -0.873579 5 Li py - 53 0.794782 4 H s 33 0.788128 2 H s - 14 -0.773176 1 Li s 15 -0.748629 1 Li px - 17 -0.675901 1 Li pz 102 0.598369 6 Li s + 14 2.690946 1 Li s 102 -2.522776 6 Li s + 16 2.461203 1 Li py 98 -2.070370 6 Li s + 33 1.018126 2 H s 53 1.000321 4 H s + 75 -0.933238 5 Li py 133 -0.917372 7 Li py + 43 0.697744 3 H s 99 0.653341 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.178060D-02 - MO Center= -3.1D-01, -1.5D+00, -6.8D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.184021D-02 + MO Center= -6.8D-01, -1.4D+00, -2.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.838499 7 Li s 73 5.365365 5 Li s - 17 1.762027 1 Li pz 105 1.558379 6 Li pz - 103 -1.494336 6 Li px 15 -1.475242 1 Li px - 132 -1.272854 7 Li px 76 1.111486 5 Li pz - 11 1.078810 1 Li px 13 -1.019617 1 Li pz + 73 6.341846 5 Li s 131 -6.296256 7 Li s + 15 -2.027584 1 Li px 17 1.863563 1 Li pz + 103 -1.517960 6 Li px 105 1.508277 6 Li pz + 76 1.342339 5 Li pz 132 -1.309335 7 Li px + 13 -1.065402 1 Li pz 11 1.011079 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.079664D-02 - MO Center= -2.5D+00, -2.0D+00, -1.9D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.021118D-02 + MO Center= -2.0D+00, -1.7D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.617863 1 Li s 10 2.081174 1 Li s - 102 -1.367491 6 Li s 15 1.296206 1 Li px - 17 1.133048 1 Li pz 73 -1.089144 5 Li s - 127 -0.919704 7 Li s 76 -0.877527 5 Li pz - 69 -0.830781 5 Li s 132 -0.668381 7 Li px + 14 4.831225 1 Li s 102 -3.745560 6 Li s + 10 1.897785 1 Li s 17 1.799368 1 Li pz + 15 1.577057 1 Li px 131 -1.074809 7 Li s + 69 -0.877971 5 Li s 98 0.851346 6 Li s + 132 -0.782001 7 Li px 127 -0.774684 7 Li s - Vector 26 Occ=0.000000D+00 E=-5.537367D-02 - MO Center= -6.6D-01, -1.8D+00, -7.8D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545062D-02 + MO Center= -7.3D-01, -1.4D+00, -7.6D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.721470 7 Li s 73 1.655094 5 Li s - 75 1.060737 5 Li py 133 -0.997277 7 Li py - 17 0.872292 1 Li pz 15 -0.864006 1 Li px - 74 -0.656361 5 Li px 134 0.651096 7 Li pz - 129 0.275007 7 Li py 71 -0.267117 5 Li py + 73 3.317381 5 Li s 131 -3.253866 7 Li s + 75 1.147727 5 Li py 133 -1.131854 7 Li py + 17 1.091147 1 Li pz 15 -0.889706 1 Li px + 102 -0.688527 6 Li s 134 0.665389 7 Li pz + 74 -0.651029 5 Li px 14 0.630692 1 Li s - Vector 27 Occ=0.000000D+00 E=-5.193164D-02 - MO Center= 3.2D-01, -1.0D+00, 2.0D-01, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.436998D-02 + MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.604372 7 Li s 73 12.588316 5 Li s - 103 -3.828522 6 Li px 132 -3.627875 7 Li px - 76 3.439928 5 Li pz 105 3.357352 6 Li pz - 127 -2.484636 7 Li s 69 2.257589 5 Li s - 134 1.836197 7 Li pz 11 -1.761420 1 Li px + 102 17.667651 6 Li s 14 -13.867432 1 Li s + 105 -3.367338 6 Li pz 98 3.301586 6 Li s + 103 -3.276595 6 Li px 10 -2.420700 1 Li s + 17 -2.255126 1 Li pz 73 -2.220109 5 Li s + 15 -2.182921 1 Li px 150 2.100582 8 H s - Vector 28 Occ=0.000000D+00 E=-5.187146D-02 - MO Center= 1.6D+00, 4.2D-01, 1.8D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.165412D-02 + MO Center= 2.1D-01, -1.6D+00, 1.4D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.346181 5 Li s 102 -3.677977 6 Li s - 105 2.086993 6 Li pz 150 -1.660036 8 H s - 14 -1.390731 1 Li s 43 1.377854 3 H s - 98 -1.320190 6 Li s 76 1.224192 5 Li pz - 104 -1.116606 6 Li py 100 1.099862 6 Li py + 131 -12.024846 7 Li s 73 11.437221 5 Li s + 103 -3.537855 6 Li px 132 -3.521295 7 Li px + 76 3.426999 5 Li pz 105 3.398287 6 Li pz + 127 -2.525232 7 Li s 69 2.493268 5 Li s + 11 -1.786628 1 Li px 13 1.788544 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.559148D-02 - MO Center= -1.8D+00, -2.3D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.557273D-02 + MO Center= -2.9D-02, -1.8D+00, -2.9D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.310871 1 Li s 102 -37.340900 6 Li s - 15 6.551757 1 Li px 17 6.299375 1 Li pz - 103 5.847263 6 Li px 105 5.688203 6 Li pz - 73 -4.520532 5 Li s 16 4.345392 1 Li py - 131 -4.271327 7 Li s 10 2.636110 1 Li s + 14 29.939141 1 Li s 102 -24.012264 6 Li s + 98 -4.552804 6 Li s 17 4.362415 1 Li pz + 15 3.937347 1 Li px 103 3.754508 6 Li px + 105 3.638924 6 Li pz 131 -3.202083 7 Li s + 10 2.703368 1 Li s 104 2.622711 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.307344D-02 - MO Center= -1.3D+00, -1.7D+00, -1.4D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.254308D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.600007 1 Li s 73 -12.374176 5 Li s - 131 -11.993376 7 Li s 102 -9.365105 6 Li s - 74 3.757432 5 Li px 134 3.666573 7 Li pz - 10 2.352370 1 Li s 105 1.555834 6 Li pz - 103 1.443402 6 Li px 15 1.109181 1 Li px + 14 25.324142 1 Li s 131 -13.228465 7 Li s + 73 -10.802733 5 Li s 134 3.776006 7 Li pz + 74 3.413176 5 Li px 10 1.518265 1 Li s + 102 -1.464037 6 Li s 98 1.406861 6 Li s + 132 -1.033826 7 Li px 128 -0.972438 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.015992D-02 - MO Center= 7.0D-01, -8.5D-01, 7.1D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.010037D-02 + MO Center= 4.3D-01, -1.2D+00, 4.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -25.031939 6 Li s 14 22.807425 1 Li s - 98 -5.830998 6 Li s 15 3.851306 1 Li px - 17 3.744806 1 Li pz 103 3.705376 6 Li px - 105 3.585233 6 Li pz 104 3.565308 6 Li py - 10 2.623799 1 Li s 150 -2.488965 8 H s + 14 35.327482 1 Li s 131 -15.167540 7 Li s + 73 -12.762147 5 Li s 102 -7.513695 6 Li s + 17 5.149750 1 Li pz 15 4.151669 1 Li px + 132 -3.893103 7 Li px 76 -3.614515 5 Li pz + 10 2.882469 1 Li s 105 2.055595 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.978524D-02 - MO Center= 4.6D-01, -8.8D-01, 2.2D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.554287D-02 + MO Center= -1.4D+00, -4.7D-01, -1.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.195890 1 Li s 73 -14.020500 5 Li s - 131 -13.921490 7 Li s 102 11.370030 6 Li s - 76 -4.083070 5 Li pz 132 -3.990371 7 Li px - 10 2.255775 1 Li s 15 1.428596 1 Li px - 17 1.395277 1 Li pz 134 1.390844 7 Li pz + 102 25.836469 6 Li s 14 -23.106020 1 Li s + 15 -3.909019 1 Li px 103 -3.686939 6 Li px + 16 -3.621240 1 Li py 17 -3.485872 1 Li pz + 105 -3.470348 6 Li pz 98 2.738579 6 Li s + 131 -2.395867 7 Li s 43 2.248123 3 H s - Vector 33 Occ=0.000000D+00 E=-3.575933D-02 - MO Center= -7.8D-01, -1.7D+00, -6.7D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.548097D-02 + MO Center= -1.1D+00, -9.1D-01, -1.1D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.283193 1 Li s 102 -5.447597 6 Li s - 16 -3.467807 1 Li py 73 -3.412039 5 Li s - 15 3.096357 1 Li px 75 2.444129 5 Li py - 133 2.420942 7 Li py 131 1.605951 7 Li s - 98 -1.128321 6 Li s 12 1.110907 1 Li py + 102 20.648728 6 Li s 14 -18.154727 1 Li s + 17 -3.350021 1 Li pz 15 -3.330125 1 Li px + 103 -3.110026 6 Li px 105 -2.943150 6 Li pz + 16 2.554394 1 Li py 75 -2.381433 5 Li py + 133 -2.381390 7 Li py 98 2.160856 6 Li s - Vector 34 Occ=0.000000D+00 E=-3.503057D-02 - MO Center= -5.8D-01, -1.6D+00, -5.5D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.447945D-02 + MO Center= -1.6D+00, -1.7D+00, -1.7D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -75.117826 7 Li s 73 72.042362 5 Li s - 17 33.937160 1 Li pz 15 -33.034912 1 Li px - 134 11.735819 7 Li pz 74 -11.244410 5 Li px - 132 -8.215461 7 Li px 76 8.000543 5 Li pz - 105 4.078523 6 Li pz 103 -3.840547 6 Li px + 73 80.619251 5 Li s 131 -79.342478 7 Li s + 17 36.180424 1 Li pz 15 -35.507300 1 Li px + 74 -12.647169 5 Li px 134 12.581754 7 Li pz + 76 9.482122 5 Li pz 132 -9.030648 7 Li px + 105 4.124605 6 Li pz 103 -4.103447 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.435489D-02 - MO Center= -2.6D-01, -1.5D+00, -1.8D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.386471D-02 + MO Center= 1.1D+00, -1.4D+00, 8.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.171689 7 Li s 73 35.492360 5 Li s - 17 16.119573 1 Li pz 15 -15.728140 1 Li px - 134 6.490564 7 Li pz 74 -6.218098 5 Li px - 132 -5.270390 7 Li px 76 5.154629 5 Li pz - 53 2.363610 4 H s 13 2.201215 1 Li pz + 131 -5.478213 7 Li s 73 5.026711 5 Li s + 33 -2.497209 2 H s 53 2.413031 4 H s + 13 1.846781 1 Li pz 11 -1.809197 1 Li px + 76 1.795425 5 Li pz 132 -1.804152 7 Li px + 17 1.721493 1 Li pz 15 -1.544198 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.215072D-02 - MO Center= -7.4D-01, -1.7D+00, -8.6D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.138488D-02 + MO Center= -8.5D-01, -1.5D+00, -4.9D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.450135 1 Li s 73 -29.190930 5 Li s - 131 -28.880166 7 Li s 102 21.248756 6 Li s - 74 6.476729 5 Li px 134 6.479900 7 Li pz - 76 -6.192160 5 Li pz 132 -6.063175 7 Li px - 103 -3.361795 6 Li px 105 -3.328709 6 Li pz + 14 39.971310 1 Li s 131 -32.123481 7 Li s + 73 -26.316310 5 Li s 102 19.141640 6 Li s + 134 7.190988 7 Li pz 132 -6.228751 7 Li px + 76 -5.967456 5 Li pz 74 5.818764 5 Li px + 105 -3.413694 6 Li pz 103 -3.148516 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.958533D-02 - MO Center= -3.8D-01, -1.4D+00, -2.7D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.894134D-02 + MO Center= -1.5D-01, -1.4D+00, -2.5D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -63.261553 7 Li s 73 61.189107 5 Li s - 15 -34.353000 1 Li px 17 34.433623 1 Li pz - 134 13.800401 7 Li pz 74 -13.484164 5 Li px - 105 -4.360528 6 Li pz 76 4.227545 5 Li pz - 132 -4.051226 7 Li px 103 3.690382 6 Li px + 73 67.608096 5 Li s 131 -65.387047 7 Li s + 17 37.081257 1 Li pz 15 -35.459020 1 Li px + 74 -14.694695 5 Li px 134 14.544699 7 Li pz + 76 4.696831 5 Li pz 103 4.674842 6 Li px + 102 -4.004337 6 Li s 132 -4.014391 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.834084D-02 - MO Center= 1.8D+00, -4.3D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.816467D-02 + MO Center= 1.8D+00, -6.7D-01, 1.7D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.897120 6 Li s 14 -14.087205 1 Li s - 98 -6.850281 6 Li s 73 -6.739585 5 Li s - 33 5.899369 2 H s 53 5.818454 4 H s - 103 -4.796337 6 Li px 105 -4.277972 6 Li pz - 17 -3.445159 1 Li pz 104 -2.803430 6 Li py + 102 -28.108347 6 Li s 14 26.713630 1 Li s + 131 8.945988 7 Li s 73 -7.922556 5 Li s + 15 7.763689 1 Li px 105 6.122676 6 Li pz + 98 5.822832 6 Li s 33 -5.622027 2 H s + 53 -5.535560 4 H s 103 5.292108 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.666010D-02 - MO Center= -3.8D-03, -1.5D+00, -3.4D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.529797D-02 + MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.860756 1 Li s 102 -11.764237 6 Li s - 131 -11.133935 7 Li s 10 -7.146423 1 Li s - 73 -7.181199 5 Li s 17 4.553262 1 Li pz - 98 2.656918 6 Li s 103 2.575505 6 Li px - 134 2.523776 7 Li pz 15 2.463093 1 Li px + 14 25.757772 1 Li s 73 -12.927624 5 Li s + 131 -7.496694 7 Li s 10 -7.121012 1 Li s + 102 -4.735085 6 Li s 15 4.213758 1 Li px + 98 3.247286 6 Li s 74 2.796251 5 Li px + 76 -2.741159 5 Li pz 132 -2.354442 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.621718D-02 - MO Center= -8.7D-01, -1.6D+00, -5.7D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.579751D-02 + MO Center= -5.6D-01, -1.5D+00, -7.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.328760 7 Li s 69 7.023452 5 Li s - 13 4.801293 1 Li pz 11 -4.686612 1 Li px - 130 3.152680 7 Li pz 70 -3.005556 5 Li px - 15 -2.659158 1 Li px 17 2.638793 1 Li pz - 128 -2.603781 7 Li px 72 2.569419 5 Li pz + 69 7.206814 5 Li s 127 -7.096644 7 Li s + 11 -4.733316 1 Li px 13 4.729143 1 Li pz + 70 -3.081601 5 Li px 130 3.081539 7 Li pz + 72 2.594819 5 Li pz 128 -2.513755 7 Li px + 17 1.952911 1 Li pz 76 -1.823085 5 Li pz - Vector 41 Occ=0.000000D+00 E=-7.734814D-03 - MO Center= -6.9D-03, -8.0D-01, 4.7D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.867697D-03 + MO Center= 3.9D-01, 6.7D-02, 4.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.875834 1 Li s 131 -10.523619 7 Li s - 73 -9.714096 5 Li s 102 8.885651 6 Li s - 98 4.637273 6 Li s 10 -3.355334 1 Li s - 33 -2.601066 2 H s 53 -2.546998 4 H s - 132 -2.461721 7 Li px 76 -2.424320 5 Li pz + 102 11.964002 6 Li s 73 -11.730597 5 Li s + 131 -11.209280 7 Li s 14 11.056846 1 Li s + 98 3.870481 6 Li s 10 -3.536707 1 Li s + 76 -2.688872 5 Li pz 132 -2.650090 7 Li px + 103 -2.564268 6 Li px 105 -2.450956 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.143698D-03 - MO Center= -5.9D-02, -7.5D-01, -1.0D-01, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.747047D-03 + MO Center= 1.4D-02, -8.6D-01, 1.3D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.942883 6 Li s 14 -2.529280 1 Li s - 73 -1.246894 5 Li s 100 -1.021159 6 Li py - 103 -0.944355 6 Li px 105 -0.897602 6 Li pz - 150 -0.846734 8 H s 98 0.817437 6 Li s - 96 0.788941 6 Li py 131 -0.777636 7 Li s + 102 9.099057 6 Li s 14 -6.385263 1 Li s + 103 -1.562064 6 Li px 105 -1.521686 6 Li pz + 131 -1.178041 7 Li s 15 -1.052225 1 Li px + 150 -1.038079 8 H s 73 -1.026559 5 Li s + 100 -1.000883 6 Li py 17 -0.993426 1 Li pz - Vector 43 Occ=0.000000D+00 E= 8.833669D-03 - MO Center= -6.3D-01, -1.4D+00, -7.3D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.002719D-03 + MO Center= 7.2D-02, -7.3D-02, 8.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.830500 6 Li s 14 -8.762392 1 Li s - 98 -7.683122 6 Li s 33 3.105627 2 H s - 53 3.062481 4 H s 131 -2.900204 7 Li s - 73 -2.463878 5 Li s 103 -2.390975 6 Li px - 105 -2.370571 6 Li pz 72 1.667633 5 Li pz + 102 14.988196 6 Li s 14 -6.111328 1 Li s + 98 5.013754 6 Li s 131 -3.978031 7 Li s + 73 -3.759512 5 Li s 69 -3.100794 5 Li s + 127 -3.101498 7 Li s 103 -2.685598 6 Li px + 105 -2.536488 6 Li pz 99 -2.335877 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.458559D-02 - MO Center= 1.9D-01, -5.0D-01, 5.7D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.527123D-03 + MO Center= 1.5D-01, -8.8D-01, 1.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.506484 1 Li s 102 -26.249012 6 Li s - 73 -8.910615 5 Li s 15 7.143588 1 Li px - 105 5.095768 6 Li pz 103 4.323550 6 Li px - 131 -3.229058 7 Li s 10 -3.132219 1 Li s - 17 3.077730 1 Li pz 16 2.653668 1 Li py + 102 24.978267 6 Li s 14 -10.356758 1 Li s + 131 -6.539462 7 Li s 98 -6.016655 6 Li s + 73 -5.534843 5 Li s 105 -4.197298 6 Li pz + 103 -4.113724 6 Li px 33 3.364913 2 H s + 53 3.130323 4 H s 132 -2.216407 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.516516D-02 - MO Center= -7.9D-01, -1.8D+00, -8.8D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.510692D-02 + MO Center= -4.4D-01, -1.5D+00, -5.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.175121 7 Li s 73 20.223203 5 Li s - 17 15.033535 1 Li pz 15 -13.523354 1 Li px - 14 5.222352 1 Li s 134 4.893240 7 Li pz - 74 -4.767748 5 Li px 102 -4.496768 6 Li s - 103 4.053016 6 Li px 13 -2.639415 1 Li pz + 131 -24.393551 7 Li s 14 23.941087 1 Li s + 17 14.745468 1 Li pz 73 9.472645 5 Li s + 102 -9.047904 6 Li s 15 -8.378881 1 Li px + 134 4.971393 7 Li pz 103 4.503153 6 Li px + 10 -3.352388 1 Li s 13 -3.246043 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.617893D-02 - MO Center= -1.8D-02, -1.1D+00, -1.4D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.556515D-02 + MO Center= -3.7D-01, -1.5D+00, -2.1D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.241886 7 Li s 102 6.969976 6 Li s - 14 4.212587 1 Li s 73 -3.415459 5 Li s - 98 2.077742 6 Li s 10 -1.870178 1 Li s - 71 1.442403 5 Li py 17 1.415949 1 Li pz - 75 -1.380158 5 Li py 105 -1.369437 6 Li pz + 14 29.518796 1 Li s 73 -23.016351 5 Li s + 15 12.646109 1 Li px 102 -9.594939 6 Li s + 17 -5.453666 1 Li pz 74 4.278376 5 Li px + 105 4.200872 6 Li pz 10 -3.974836 1 Li s + 131 3.108092 7 Li s 11 -2.972474 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.664196D-02 - MO Center= -5.6D-01, 5.5D-01, 6.2D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.636144D-02 + MO Center= -7.3D-01, -1.3D+00, -8.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.024296 6 Li s 73 -13.174596 5 Li s - 131 -12.765427 7 Li s 14 8.306994 1 Li s - 98 5.040499 6 Li s 10 -4.568757 1 Li s - 105 -2.988705 6 Li pz 76 -2.950313 5 Li pz - 103 -2.751834 6 Li px 132 -2.573932 7 Li px + 73 1.827715 5 Li s 71 1.489790 5 Li py + 129 -1.488457 7 Li py 131 -1.422065 7 Li s + 15 -1.168629 1 Li px 17 1.040047 1 Li pz + 67 -0.979874 5 Li py 125 0.965332 7 Li py + 133 0.960879 7 Li py 75 -0.937152 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.587168D-02 - MO Center= -5.4D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.583210D-02 + MO Center= -3.6D-01, -6.8D-02, -4.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.965694 6 Li s 14 -15.435176 1 Li s - 73 -7.892972 5 Li s 98 -7.809348 6 Li s - 131 -7.343824 7 Li s 10 7.018322 1 Li s - 103 -4.289652 6 Li px 105 -4.256357 6 Li pz - 17 -3.375802 1 Li pz 15 -3.109145 1 Li px + 102 23.616173 6 Li s 14 -11.963548 1 Li s + 73 -6.045932 5 Li s 131 -6.031741 7 Li s + 98 -5.600739 6 Li s 10 5.000852 1 Li s + 103 -3.754853 6 Li px 105 -3.654724 6 Li pz + 17 -2.718374 1 Li pz 15 -2.699589 1 Li px - Vector 49 Occ=0.000000D+00 E= 2.759269D-02 - MO Center= -6.6D-03, -1.4D+00, 2.2D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.624757D-02 + MO Center= -9.8D-03, -2.7D+00, -6.7D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.615637 6 Li s 73 -10.174220 5 Li s - 14 -3.393818 1 Li s 17 -3.364862 1 Li pz - 103 -2.647039 6 Li px 104 -1.891980 6 Li py - 76 -1.803169 5 Li pz 101 -1.759779 6 Li pz - 74 1.624075 5 Li px 105 -1.622284 6 Li pz + 102 25.405714 6 Li s 14 -11.247926 1 Li s + 73 -7.342442 5 Li s 131 -7.054432 7 Li s + 98 -4.689467 6 Li s 10 4.124404 1 Li s + 103 -3.942205 6 Li px 105 -3.759611 6 Li pz + 17 -2.760321 1 Li pz 15 -2.540589 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.808968D-02 - MO Center= -5.8D-01, -1.5D+00, -4.8D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.794920D-02 + MO Center= -6.6D-01, -1.5D+00, -4.8D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.686112 7 Li s 73 -10.268027 5 Li s - 15 6.823608 1 Li px 17 -6.377043 1 Li pz - 102 -4.508519 6 Li s 134 -3.329339 7 Li pz - 74 3.099821 5 Li px 13 2.337205 1 Li pz - 69 2.286287 5 Li s 99 2.199860 6 Li px + 131 -13.929095 7 Li s 73 12.819636 5 Li s + 15 -7.487056 1 Li px 17 7.155412 1 Li pz + 134 3.729070 7 Li pz 74 -3.524599 5 Li px + 11 2.457601 1 Li px 13 -2.333343 1 Li pz + 127 2.302551 7 Li s 69 -2.184059 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.829607D-02 - MO Center= -6.8D-01, -1.6D+00, -6.0D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.840669D-02 + MO Center= -5.8D-01, -1.5D+00, -6.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.533126 7 Li s 73 37.093956 5 Li s - 17 15.873754 1 Li pz 15 -15.504685 1 Li px - 127 9.873460 7 Li s 69 -9.613721 5 Li s - 134 6.203471 7 Li pz 74 -5.986758 5 Li px - 13 -5.216961 1 Li pz 132 -5.083095 7 Li px + 73 38.569271 5 Li s 131 -38.202814 7 Li s + 17 16.080389 1 Li pz 15 -15.841030 1 Li px + 69 -9.838733 5 Li s 127 9.796343 7 Li s + 134 6.242659 7 Li pz 74 -6.207052 5 Li px + 13 -5.184038 1 Li pz 11 5.128753 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.314800D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.329721D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.746542 1 Li s 131 -16.855634 7 Li s - 73 -15.666814 5 Li s 10 -5.640890 1 Li s - 98 -4.020358 6 Li s 134 3.867974 7 Li pz - 127 3.705258 7 Li s 69 3.670650 5 Li s - 74 3.635757 5 Li px 132 -2.780161 7 Li px + 14 30.605702 1 Li s 73 -17.926645 5 Li s + 131 -17.755801 7 Li s 10 -5.874360 1 Li s + 102 5.283772 6 Li s 74 4.068962 5 Li px + 134 4.076565 7 Li pz 98 -3.987787 6 Li s + 127 3.662818 7 Li s 69 3.557855 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.416086D-02 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.449903D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.673745 1 Li s 131 -3.984588 7 Li s - 73 -3.091236 5 Li s 12 -2.387291 1 Li py - 16 2.158967 1 Li py 102 1.391831 6 Li s - 8 1.318101 1 Li py 98 -1.323459 6 Li s - 134 1.128496 7 Li pz 11 0.962688 1 Li px + 12 2.709647 1 Li py 16 -2.221931 1 Li py + 102 -1.630076 6 Li s 8 -1.481000 1 Li py + 73 1.035122 5 Li s 131 1.005884 7 Li s + 75 0.994323 5 Li py 133 0.989462 7 Li py + 71 -0.878828 5 Li py 129 -0.871021 7 Li py - Vector 54 Occ=0.000000D+00 E= 5.526908D-02 - MO Center= -3.0D-01, -1.6D+00, -2.5D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.541959D-02 + MO Center= -3.2D-01, -1.5D+00, -2.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.538672 7 Li s 73 17.169801 5 Li s - 33 9.710462 2 H s 53 -9.383608 4 H s - 17 9.227373 1 Li pz 15 -9.104886 1 Li px - 134 2.721130 7 Li pz 74 -2.691062 5 Li px - 127 -2.031559 7 Li s 11 1.955289 1 Li px + 73 18.508906 5 Li s 131 -18.125253 7 Li s + 33 9.988864 2 H s 17 9.713824 1 Li pz + 15 -9.521230 1 Li px 53 -9.210327 4 H s + 74 -2.956708 5 Li px 134 2.887258 7 Li pz + 13 -2.089600 1 Li pz 11 1.972565 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.821214D-02 - MO Center= -2.2D-01, -1.2D+00, -3.6D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.815079D-02 + MO Center= -2.2D-01, -1.4D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.383385 4 H s 131 3.364096 7 Li s - 98 -1.771114 6 Li s 14 -1.523018 1 Li s - 69 -1.252141 5 Li s 15 1.240049 1 Li px - 17 -1.216002 1 Li pz 33 1.134479 2 H s - 10 1.086412 1 Li s 73 -1.049408 5 Li s + 131 1.007063 7 Li s 53 0.871256 4 H s + 142 -0.781005 7 Li dxy 87 0.773389 5 Li dyz + 116 -0.627700 6 Li dyz 113 0.618764 6 Li dxy + 73 -0.518421 5 Li s 14 -0.482169 1 Li s + 17 -0.426894 1 Li pz 98 -0.422132 6 Li s - Vector 56 Occ=0.000000D+00 E= 6.377922D-02 - MO Center= 2.9D-01, -5.9D-01, 6.5D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.409012D-02 + MO Center= 1.7D-01, -1.3D+00, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.394831 4 H s 33 9.273462 2 H s - 98 -8.898042 6 Li s 14 -7.235999 1 Li s - 10 6.744765 1 Li s 73 5.958725 5 Li s - 69 -5.371170 5 Li s 131 4.261033 7 Li s - 127 -4.219189 7 Li s 102 -2.557583 6 Li s + 14 9.901595 1 Li s 53 -9.854424 4 H s + 33 -9.542647 2 H s 98 9.213255 6 Li s + 10 -7.091542 1 Li s 127 5.397981 7 Li s + 69 5.076277 5 Li s 131 -4.243662 7 Li s + 73 -3.575005 5 Li s 102 -2.768783 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.400333D-02 - MO Center= -2.0D-01, -7.7D-02, -6.9D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.523489D-02 + MO Center= -8.8D-01, -1.5D+00, -9.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.085682 1 Li s 33 -4.016925 2 H s - 73 3.823248 5 Li s 11 3.564876 1 Li px - 53 -3.519505 4 H s 127 3.361859 7 Li s - 150 2.026031 8 H s 14 -1.919306 1 Li s - 43 -1.926318 3 H s 98 -1.579398 6 Li s + 69 7.515387 5 Li s 73 -6.728508 5 Li s + 131 6.742087 7 Li s 127 -6.692240 7 Li s + 13 5.223375 1 Li pz 11 -4.784854 1 Li px + 15 2.783869 1 Li px 17 -2.782490 1 Li pz + 70 -2.795645 5 Li px 130 2.711883 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.515671D-02 - MO Center= -1.3D+00, -1.4D+00, -3.3D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.690644D-02 + MO Center= -7.5D-01, -1.4D+00, -8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.335109 7 Li s 127 -6.883173 7 Li s - 69 6.300226 5 Li s 13 5.385405 1 Li pz - 73 -5.247713 5 Li s 11 -3.918038 1 Li px - 17 -2.867005 1 Li pz 130 2.786129 7 Li pz - 10 2.768177 1 Li s 15 2.373826 1 Li px + 33 9.095170 2 H s 102 8.363694 6 Li s + 53 7.714664 4 H s 10 -5.815390 1 Li s + 73 -3.701749 5 Li s 127 -3.312347 7 Li s + 11 -2.928847 1 Li px 131 -2.798966 7 Li s + 13 -1.689102 1 Li pz 103 -1.687349 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.937852D-02 - MO Center= 2.4D-01, 6.1D-01, 2.3D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.184119D-02 + MO Center= 4.7D-01, 2.5D+00, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.326680 6 Li s 33 8.810768 2 H s - 53 7.530953 4 H s 98 -4.452486 6 Li s - 131 -3.146348 7 Li s 73 -3.100657 5 Li s - 127 -2.668021 7 Li s 43 -2.436594 3 H s - 69 -2.345955 5 Li s 10 -2.195949 1 Li s + 102 6.434036 6 Li s 14 -4.297885 1 Li s + 150 -3.289101 8 H s 43 3.052090 3 H s + 33 -2.957126 2 H s 98 2.813442 6 Li s + 53 -2.262450 4 H s 149 2.198930 8 H s + 42 -2.137712 3 H s 73 -1.103513 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.026104D-02 - MO Center= -2.3D-01, -1.3D+00, -2.7D-01, r^2= 1.9D+01 + Vector 60 Occ=0.000000D+00 E= 9.055679D-02 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.373136 4 H s 33 10.605988 2 H s - 69 9.225849 5 Li s 127 -9.259464 7 Li s - 13 4.543796 1 Li pz 11 -4.468156 1 Li px - 97 -2.497773 6 Li pz 95 2.418437 6 Li px - 130 2.231409 7 Li pz 70 -2.176895 5 Li px + 33 11.038467 2 H s 53 -10.882436 4 H s + 69 9.334465 5 Li s 127 -9.193762 7 Li s + 13 4.620138 1 Li pz 11 -4.438659 1 Li px + 95 2.446883 6 Li px 97 -2.434705 6 Li pz + 130 2.239539 7 Li pz 124 -2.217612 7 Li px - Vector 61 Occ=0.000000D+00 E= 9.914352D-02 - MO Center= -4.8D-01, -1.5D+00, -7.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.909227D-02 + MO Center= -7.3D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.726283 5 Li dxy 145 -0.668431 7 Li dyz - 102 -0.539960 6 Li s 28 0.518354 1 Li dyz - 25 -0.451789 1 Li dxy 116 -0.383336 6 Li dyz - 125 -0.334181 7 Li py 67 0.308040 5 Li py - 113 0.298391 6 Li dxy 86 0.277678 5 Li dyy + 102 1.328361 6 Li s 14 -1.040898 1 Li s + 145 -0.870848 7 Li dyz 84 0.788296 5 Li dxy + 25 -0.578172 1 Li dxy 150 -0.564094 8 H s + 43 0.551854 3 H s 113 0.454265 6 Li dxy + 28 0.446580 1 Li dyz 67 0.345255 5 Li py - Vector 62 Occ=0.000000D+00 E= 1.010523D-01 - MO Center= 2.1D-02, -1.1D-01, 1.1D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.998226D-02 + MO Center= 2.4D-01, 3.2D-01, -5.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.441217 6 Li s 150 -2.111581 8 H s - 43 1.729806 3 H s 98 1.437998 6 Li s - 10 -1.387623 1 Li s 131 -1.330040 7 Li s - 73 -1.305404 5 Li s 149 1.235522 8 H s - 42 -1.042619 3 H s 127 0.910930 7 Li s + 102 6.350724 6 Li s 14 -5.124424 1 Li s + 150 -2.670028 8 H s 43 2.630852 3 H s + 149 1.430127 8 H s 42 -1.422870 3 H s + 10 -1.400177 1 Li s 98 1.265504 6 Li s + 103 -0.914716 6 Li px 105 -0.888708 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.249449D-01 - MO Center= 1.2D-02, -1.2D+00, -1.3D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.235983D-01 + MO Center= 1.7D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.158264 4 H s 33 5.424336 2 H s - 10 -2.461804 1 Li s 94 -2.413613 6 Li s - 102 -2.296962 6 Li s 98 -2.080971 6 Li s - 97 1.693312 6 Li pz 68 -1.617540 5 Li pz - 95 1.569712 6 Li px 124 -1.511337 7 Li px + 53 6.434166 4 H s 33 4.926201 2 H s + 10 -2.626526 1 Li s 94 -2.418040 6 Li s + 97 1.932058 6 Li pz 68 -1.781483 5 Li pz + 98 -1.757981 6 Li s 95 1.575688 6 Li px + 124 -1.438296 7 Li px 65 -1.357319 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.289205D-01 - MO Center= -4.3D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.287331D-01 + MO Center= -4.7D-01, -1.4D+00, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.944285 2 H s 53 -5.990004 4 H s - 95 1.570987 6 Li px 13 -1.403516 1 Li pz - 123 -1.347456 7 Li s 97 -1.321920 6 Li pz - 124 -1.327109 7 Li px 11 1.292177 1 Li px - 32 1.179746 2 H s 65 1.154868 5 Li s + 33 7.536920 2 H s 53 -5.434840 4 H s + 95 1.704789 6 Li px 13 -1.533520 1 Li pz + 123 -1.473342 7 Li s 124 -1.479037 7 Li px + 32 1.256505 2 H s 97 -1.186556 6 Li pz + 11 1.134974 1 Li px 65 1.045521 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.422148D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.426814D-01 + MO Center= -7.0D-01, -1.5D+00, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.697342 1 Li s 33 3.099564 2 H s - 53 2.912737 4 H s 10 -2.023140 1 Li s - 102 -1.739085 6 Li s 98 -1.027024 6 Li s - 73 -0.944371 5 Li s 131 -0.815957 7 Li s - 11 -0.734773 1 Li px 13 -0.708579 1 Li pz + 53 3.170853 4 H s 14 3.106879 1 Li s + 33 2.708355 2 H s 10 -2.031773 1 Li s + 102 -1.918760 6 Li s 98 -0.893998 6 Li s + 13 -0.808348 1 Li pz 11 -0.752281 1 Li px + 94 -0.730105 6 Li s 69 -0.674221 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.527779D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.522820D-01 + MO Center= -5.9D-01, -1.5D+00, -7.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.535980 6 Li s 73 -1.283470 5 Li s - 131 -1.218127 7 Li s 14 -0.892426 1 Li s - 145 -0.881357 7 Li dyz 84 -0.859816 5 Li dxy - 103 -0.553672 6 Li px 105 -0.548434 6 Li pz - 98 0.495890 6 Li s 28 0.381383 1 Li dyz + 102 2.389805 6 Li s 84 -1.089294 5 Li dxy + 145 -1.057883 7 Li dyz 131 -1.016488 7 Li s + 73 -1.002020 5 Li s 25 0.497478 1 Li dxy + 28 0.472341 1 Li dyz 103 -0.412564 6 Li px + 142 -0.407554 7 Li dxy 87 -0.404820 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.773691D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769318D-01 + MO Center= -2.9D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.916239 6 Li s 73 -1.002179 5 Li s - 131 -0.994278 7 Li s 87 -0.956996 5 Li dyz - 142 -0.920140 7 Li dxy 14 -0.785881 1 Li s - 145 0.728771 7 Li dyz 84 0.700529 5 Li dxy - 116 -0.472859 6 Li dyz 113 -0.439578 6 Li dxy + 102 2.225014 6 Li s 131 -1.134728 7 Li s + 73 -1.119935 5 Li s 87 -1.066450 5 Li dyz + 142 -0.956839 7 Li dxy 145 0.763516 7 Li dyz + 84 0.702994 5 Li dxy 116 -0.621637 6 Li dyz + 113 -0.515633 6 Li dxy 71 -0.453569 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.870800D-01 - MO Center= 1.3D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.862635D-01 + MO Center= 1.7D-01, -1.3D+00, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.036159 6 Li dxy 116 -1.031112 6 Li dyz - 142 0.707476 7 Li dxy 87 -0.659080 5 Li dyz - 143 -0.304715 7 Li dxz 144 0.298612 7 Li dyy - 112 -0.290999 6 Li dxx 85 0.287281 5 Li dxz - 86 -0.286028 5 Li dyy 117 0.266796 6 Li dzz + 113 1.120555 6 Li dxy 116 -1.073726 6 Li dyz + 142 0.910165 7 Li dxy 87 -0.775404 5 Li dyz + 84 -0.418585 5 Li dxy 145 0.333599 7 Li dyz + 25 -0.276187 1 Li dxy 28 0.240392 1 Li dyz + 129 0.182475 7 Li py 102 -0.136131 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.001616D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.006339D-01 + MO Center= -2.4D-01, -1.4D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.264207 5 Li s 127 2.176383 7 Li s - 33 -1.803926 2 H s 53 -1.697681 4 H s - 94 1.544529 6 Li s 14 -1.153505 1 Li s - 85 -1.107898 5 Li dxz 143 -1.032353 7 Li dxz - 10 -0.984337 1 Li s 95 -0.944612 6 Li px + 127 2.274575 7 Li s 69 2.142954 5 Li s + 14 -1.972053 1 Li s 33 -1.632132 2 H s + 94 1.416751 6 Li s 53 -1.405625 4 H s + 143 -1.123164 7 Li dxz 85 -1.068087 5 Li dxz + 95 -0.988897 6 Li px 114 -0.952247 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.144042D-01 - MO Center= -2.0D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.125164D-01 + MO Center= -7.2D-02, -1.3D+00, 7.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.407423 2 H s 53 12.462494 4 H s - 98 -10.960425 6 Li s 14 -5.103875 1 Li s - 94 -3.855847 6 Li s 6 -3.010495 1 Li s - 102 2.968447 6 Li s 127 -2.625414 7 Li s - 123 -2.567920 7 Li s 65 -2.551505 5 Li s + 33 12.755725 2 H s 53 11.571054 4 H s + 98 -11.336160 6 Li s 102 4.330084 6 Li s + 94 -4.100760 6 Li s 14 -3.437001 1 Li s + 6 -2.849113 1 Li s 123 -2.739370 7 Li s + 32 2.604621 2 H s 124 -2.526539 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.239439D-01 - MO Center= 3.8D-01, -1.0D+00, 3.6D-01, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.224019D-01 + MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -5.066545 6 Li s 14 5.012923 1 Li s - 73 -2.623421 5 Li s 53 2.184630 4 H s - 33 2.018185 2 H s 131 -2.008756 7 Li s - 52 1.632310 4 H s 32 1.385606 2 H s - 127 1.317762 7 Li s 99 1.213390 6 Li px + 14 5.637218 1 Li s 131 -2.440070 7 Li s + 69 2.079357 5 Li s 127 1.898480 7 Li s + 53 -1.757125 4 H s 73 -1.676825 5 Li s + 102 -1.604066 6 Li s 98 -1.595622 6 Li s + 33 -1.506002 2 H s 10 -1.335313 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.310811D-01 - MO Center= -6.9D-01, -1.6D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.312304D-01 + MO Center= -5.5D-01, -1.5D+00, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.676748 7 Li s 73 8.854104 5 Li s - 17 5.753961 1 Li pz 15 -5.516510 1 Li px - 134 1.894229 7 Li pz 74 -1.775370 5 Li px - 69 1.521296 5 Li s 127 -1.400747 7 Li s - 32 1.379766 2 H s 52 -1.125629 4 H s + 73 9.641819 5 Li s 131 -9.278087 7 Li s + 15 -5.736808 1 Li px 17 5.762576 1 Li pz + 74 -1.930421 5 Li px 134 1.908771 7 Li pz + 127 -1.560472 7 Li s 69 1.451997 5 Li s + 52 -1.419285 4 H s 32 1.176023 2 H s - Vector 73 Occ=0.000000D+00 E= 2.412863D-01 - MO Center= -5.8D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.417597D-01 + MO Center= -6.5D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.213113 4 H s 33 5.145846 2 H s - 127 -2.390675 7 Li s 69 2.361564 5 Li s - 52 -1.558963 4 H s 32 1.376987 2 H s - 97 -1.166141 6 Li pz 95 1.152237 6 Li px - 128 -1.121488 7 Li px 68 1.114701 5 Li pz + 53 -5.322645 4 H s 33 4.853565 2 H s + 69 2.317626 5 Li s 127 -2.309300 7 Li s + 32 1.393150 2 H s 52 -1.358736 4 H s + 97 -1.201377 6 Li pz 128 -1.151384 7 Li px + 88 1.123452 5 Li dzz 141 -1.118996 7 Li dxx - Vector 74 Occ=0.000000D+00 E= 2.659221D-01 - MO Center= -1.6D-01, -1.4D+00, -1.3D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.638955D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.524439 6 Li s 14 -1.344083 1 Li s - 116 -1.162475 6 Li dyz 113 -1.123286 6 Li dxy - 28 -1.041815 1 Li dyz 25 -1.029114 1 Li dxy - 33 -0.811305 2 H s 26 0.794926 1 Li dxz - 27 -0.788810 1 Li dyy 115 -0.696024 6 Li dyy + 102 2.014679 6 Li s 25 -1.523590 1 Li dxy + 28 -1.467791 1 Li dyz 113 -1.407608 6 Li dxy + 116 -1.400844 6 Li dyz 73 -0.783249 5 Li s + 8 -0.748369 1 Li py 131 -0.736934 7 Li s + 96 0.576608 6 Li py 14 -0.429285 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.760321D-01 - MO Center= -9.3D-01, -1.8D+00, -9.2D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.766656D-01 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.887281 2 H s 53 -1.764569 4 H s - 32 1.293272 2 H s 25 -1.272433 1 Li dxy - 28 1.236439 1 Li dyz 145 1.031843 7 Li dyz - 52 -1.009548 4 H s 84 -1.000974 5 Li dxy - 142 -0.846830 7 Li dxy 87 0.819117 5 Li dyz + 28 -1.555432 1 Li dyz 25 1.500968 1 Li dxy + 145 -1.132178 7 Li dyz 84 1.119015 5 Li dxy + 33 -0.833043 2 H s 87 -0.756188 5 Li dyz + 53 0.735729 4 H s 142 0.731606 7 Li dxy + 32 -0.557562 2 H s 52 0.428682 4 H s - Vector 76 Occ=0.000000D+00 E= 2.788452D-01 - MO Center= -6.6D-01, -1.5D+00, -6.7D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.789205D-01 + MO Center= -7.2D-01, -1.4D+00, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.337270 2 H s 53 -7.859266 4 H s - 32 5.237365 2 H s 52 -4.874237 4 H s - 95 3.116910 6 Li px 97 -2.648031 6 Li pz - 73 2.538707 5 Li s 124 -2.485201 7 Li px - 7 2.367828 1 Li px 131 -2.326364 7 Li s + 33 8.841986 2 H s 53 -7.961621 4 H s + 32 5.600458 2 H s 52 -4.857595 4 H s + 97 -2.988144 6 Li pz 95 2.961909 6 Li px + 124 -2.697479 7 Li px 131 -2.583653 7 Li s + 9 -2.505366 1 Li pz 68 2.345683 5 Li pz - Vector 77 Occ=0.000000D+00 E= 2.883251D-01 - MO Center= -3.6D-01, -1.4D+00, -3.8D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.870747D-01 + MO Center= -4.0D-03, -1.3D+00, -3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.795619 4 H s 33 5.740487 2 H s - 52 4.941358 4 H s 32 4.793781 2 H s - 10 -4.575839 1 Li s 94 -4.502128 6 Li s - 65 -2.975427 5 Li s 123 -2.857234 7 Li s - 68 -2.811672 5 Li pz 124 -2.727577 7 Li px + 94 -5.103024 6 Li s 53 5.061392 4 H s + 33 4.982679 2 H s 32 4.692867 2 H s + 52 4.637650 4 H s 10 -3.592663 1 Li s + 95 3.181630 6 Li px 97 3.165165 6 Li pz + 123 -2.854148 7 Li s 124 -2.764133 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.994400D-01 - MO Center= -1.8D-01, -1.2D+00, -6.9D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.959824D-01 + MO Center= -2.4D-01, -1.3D+00, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.072352 1 Li s 102 -11.657575 6 Li s - 10 -4.993322 1 Li s 6 -4.593868 1 Li s - 94 4.393244 6 Li s 9 -4.066999 1 Li pz - 97 -3.839433 6 Li pz 7 -3.698613 1 Li px - 95 -3.705005 6 Li px 131 -3.386882 7 Li s + 14 17.620665 1 Li s 102 -11.431874 6 Li s + 10 -5.588832 1 Li s 6 -4.898535 1 Li s + 7 -4.268511 1 Li px 9 -3.964484 1 Li pz + 95 -3.433180 6 Li px 94 3.344568 6 Li s + 97 -3.297840 6 Li pz 73 -3.047722 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.161281D-01 - MO Center= -5.0D-01, -1.5D+00, -5.6D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.158320D-01 + MO Center= -4.8D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.288920 2 H s 53 -10.213448 4 H s - 127 -6.656924 7 Li s 69 6.623061 5 Li s - 32 5.368873 2 H s 52 -5.239017 4 H s - 65 4.229791 5 Li s 123 -4.170178 7 Li s - 97 -3.791293 6 Li pz 124 -3.747259 7 Li px + 53 -10.421206 4 H s 33 10.037293 2 H s + 69 6.723566 5 Li s 127 -6.580026 7 Li s + 52 -5.416215 4 H s 32 5.116264 2 H s + 65 4.262860 5 Li s 123 -4.159259 7 Li s + 68 3.911867 5 Li pz 97 -3.771172 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.427587D-01 - MO Center= -3.8D-01, -3.0D-01, -2.9D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.403466D-01 + MO Center= -3.1D-01, 3.5D-02, -4.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.684363 1 Li s 131 -5.377122 7 Li s - 73 -5.012547 5 Li s 123 3.491544 7 Li s - 65 3.412925 5 Li s 53 -3.176435 4 H s - 33 -3.017600 2 H s 69 3.008854 5 Li s - 127 2.977157 7 Li s 10 -2.769657 1 Li s + 14 10.810485 1 Li s 73 -5.455534 5 Li s + 131 -5.173237 7 Li s 53 -4.066672 4 H s + 65 3.654806 5 Li s 33 -3.539942 2 H s + 123 3.378548 7 Li s 69 3.298006 5 Li s + 127 2.931005 7 Li s 10 -2.710604 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.586220D-01 - MO Center= -2.6D-01, -1.4D-01, -2.8D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592825D-01 + MO Center= -1.2D-01, -2.9D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.819315 6 Li s 131 -4.359660 7 Li s - 73 -3.735574 5 Li s 53 -2.839325 4 H s - 33 -2.772802 2 H s 10 -2.017705 1 Li s - 6 -1.813179 1 Li s 14 1.791974 1 Li s - 127 1.765401 7 Li s 94 -1.741972 6 Li s + 102 5.300332 6 Li s 73 -3.912754 5 Li s + 131 -3.541577 7 Li s 14 2.664539 1 Li s + 33 -2.654932 2 H s 53 -2.412091 4 H s + 10 -2.166660 1 Li s 6 -1.859909 1 Li s + 127 1.772669 7 Li s 94 -1.738405 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.657242D-01 - MO Center= -2.3D-02, 1.4D+00, 1.4D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.630692D-01 + MO Center= -2.5D-01, 6.0D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.158846 6 Li s 73 -5.111341 5 Li s - 131 -4.999328 7 Li s 53 3.719505 4 H s - 33 3.690191 2 H s 14 -3.500225 1 Li s - 98 -2.548225 6 Li s 103 -2.331749 6 Li px - 105 -2.267687 6 Li pz 42 1.323164 3 H s + 102 11.023432 6 Li s 131 -4.680554 7 Li s + 73 -4.101231 5 Li s 33 3.862094 2 H s + 53 3.785300 4 H s 98 -2.569717 6 Li s + 103 -1.908293 6 Li px 105 -1.854397 6 Li pz + 14 -1.786769 1 Li s 10 -1.376197 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.747332D-01 - MO Center= -4.4D-01, -1.4D+00, -3.0D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.749460D-01 + MO Center= -3.0D-01, -1.2D+00, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.236210 1 Li s 131 -3.637475 7 Li s - 73 -3.214030 5 Li s 94 -2.934725 6 Li s - 98 -1.910214 6 Li s 102 1.692652 6 Li s - 10 1.498972 1 Li s 115 1.368857 6 Li dyy - 126 -1.254791 7 Li pz 117 1.184549 6 Li dzz + 14 5.318205 1 Li s 131 -4.191180 7 Li s + 73 -3.548488 5 Li s 94 -3.069494 6 Li s + 102 2.611352 6 Li s 98 -2.240489 6 Li s + 115 1.474161 6 Li dyy 10 1.344361 1 Li s + 126 -1.305864 7 Li pz 66 -1.245686 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.818871D-01 - MO Center= -1.9D-01, -1.4D+00, -3.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.819807D-01 + MO Center= -1.7D-01, -1.4D+00, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.365685 5 Li s 131 -12.281327 7 Li s - 53 -5.634776 4 H s 33 5.574648 2 H s - 17 5.364602 1 Li pz 15 -5.234250 1 Li px - 65 -2.456920 5 Li s 123 2.317583 7 Li s - 52 -2.224206 4 H s 32 2.183215 2 H s + 73 12.618671 5 Li s 131 -12.454415 7 Li s + 53 -5.727420 4 H s 33 5.602949 2 H s + 17 5.415337 1 Li pz 15 -5.377888 1 Li px + 123 2.402085 7 Li s 65 -2.319813 5 Li s + 32 2.264120 2 H s 52 -2.202119 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882991D-01 - MO Center= 2.5D-01, -1.0D+00, 2.0D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879531D-01 + MO Center= 2.4D-01, -9.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.349814 6 Li s 96 -1.057827 6 Li py - 73 -0.926396 5 Li s 92 0.910167 6 Li py - 100 0.655963 6 Li py 67 -0.603167 5 Li py - 63 0.528470 5 Li py 125 -0.524214 7 Li py - 121 0.491028 7 Li py 97 0.470762 6 Li pz + 96 1.095393 6 Li py 92 -0.900240 6 Li py + 131 -0.802708 7 Li s 102 0.690529 6 Li s + 100 -0.666925 6 Li py 33 0.651486 2 H s + 125 0.563160 7 Li py 14 0.558091 1 Li s + 67 0.544627 5 Li py 121 -0.519001 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.899829D-01 - MO Center= -1.0D-02, -1.4D+00, -9.5D-01, r^2= 1.3D+01 + Vector 86 Occ=0.000000D+00 E= 3.897334D-01 + MO Center= -2.7D-01, -1.2D+00, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.914901 6 Li s 14 -2.548738 1 Li s - 33 -1.592994 2 H s 94 -1.265179 6 Li s - 66 1.123103 5 Li px 126 0.962582 7 Li pz - 15 -0.905665 1 Li px 53 -0.782649 4 H s - 13 0.733545 1 Li pz 115 0.712601 6 Li dyy + 102 4.806743 6 Li s 14 -2.859115 1 Li s + 94 -1.525160 6 Li s 73 -1.358365 5 Li s + 33 -1.120698 2 H s 17 -1.083718 1 Li pz + 66 0.999386 5 Li px 126 0.996665 7 Li pz + 105 -0.970075 6 Li pz 115 0.911214 6 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.935926D-01 - MO Center= -3.2D-01, -1.1D+00, 4.5D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936842D-01 + MO Center= -9.4D-02, -1.3D+00, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.564918 4 H s 33 -2.222831 2 H s - 131 1.373984 7 Li s 73 -1.174848 5 Li s - 11 -1.003144 1 Li px 13 0.790214 1 Li pz - 141 0.778742 7 Li dxx 31 -0.749329 2 H s - 99 -0.752026 6 Li px 51 0.668100 4 H s + 33 2.733427 2 H s 53 -2.132731 4 H s + 131 -1.474860 7 Li s 73 1.140482 5 Li s + 11 0.931027 1 Li px 13 -0.886507 1 Li pz + 141 -0.837011 7 Li dxx 31 0.765593 2 H s + 99 0.758233 6 Li px 51 -0.669180 4 H s - Vector 88 Occ=0.000000D+00 E= 4.093161D-01 - MO Center= 1.3D+00, -1.3D+00, -2.1D+00, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.091221D-01 + MO Center= -5.9D-01, -1.3D+00, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.222925 5 Li py 63 -1.014725 5 Li py - 71 -0.859255 5 Li py 33 0.663964 2 H s - 92 0.616256 6 Li py 95 0.614445 6 Li px - 96 -0.600933 6 Li py 97 0.583212 6 Li pz - 100 0.578328 6 Li py 53 0.568656 4 H s + 96 1.007728 6 Li py 125 -0.970665 7 Li py + 121 0.813322 7 Li py 92 -0.789030 6 Li py + 100 -0.756358 6 Li py 129 0.718669 7 Li py + 67 -0.629297 5 Li py 63 0.553548 5 Li py + 71 0.518531 5 Li py 53 -0.486264 4 H s - Vector 89 Occ=0.000000D+00 E= 4.100721D-01 - MO Center= -2.2D+00, -1.4D+00, 1.2D+00, r^2= 9.5D+00 + Vector 89 Occ=0.000000D+00 E= 4.096553D-01 + MO Center= -1.8D-01, -1.5D+00, -1.3D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.276829 7 Li py 121 -1.041214 7 Li py - 129 -0.862589 7 Li py 53 0.761876 4 H s - 97 0.626240 6 Li pz 25 0.567633 1 Li dxy - 92 0.500402 6 Li py 124 -0.492174 7 Li px - 100 0.468863 6 Li py 96 -0.459914 6 Li py + 67 1.273771 5 Li py 125 -1.029663 7 Li py + 63 -0.993037 5 Li py 121 0.781943 7 Li py + 71 -0.771970 5 Li py 129 0.583592 7 Li py + 28 0.527707 1 Li dyz 25 -0.465743 1 Li dxy + 75 0.310864 5 Li py 145 0.259482 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.138186D-01 - MO Center= 9.6D-02, -1.2D+00, 1.3D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.133454D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.557611 4 H s 33 4.111843 2 H s - 26 3.186056 1 Li dxz 97 2.996891 6 Li pz - 95 2.786906 6 Li px 7 2.633785 1 Li px - 117 -2.562278 6 Li dzz 112 -2.487569 6 Li dxx - 9 2.458113 1 Li pz 114 -2.233493 6 Li dxz + 33 4.608673 2 H s 53 4.308054 4 H s + 26 3.373547 1 Li dxz 95 3.313801 6 Li px + 97 3.083946 6 Li pz 112 -2.747715 6 Li dxx + 7 2.704958 1 Li px 9 2.674652 1 Li pz + 117 -2.672537 6 Li dzz 114 -2.565675 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.321288D-01 - MO Center= -3.0D-01, -1.3D+00, -1.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.322350D-01 + MO Center= -1.9D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.270424 2 H s 53 -4.968137 4 H s - 95 3.278416 6 Li px 32 2.972603 2 H s - 97 -2.904105 6 Li pz 127 -2.619566 7 Li s - 73 -2.606172 5 Li s 52 -2.569782 4 H s - 131 2.405959 7 Li s 69 2.380148 5 Li s + 33 5.690243 2 H s 53 -5.540246 4 H s + 97 -3.253832 6 Li pz 95 2.951879 6 Li px + 32 2.834090 2 H s 52 -2.727437 4 H s + 73 -2.609632 5 Li s 69 2.583171 5 Li s + 127 -2.518422 7 Li s 131 2.513752 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.480585D-01 - MO Center= -5.7D-01, -8.0D-01, -5.0D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.473763D-01 + MO Center= -5.7D-01, -9.7D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.258549 4 H s 33 6.200494 2 H s - 98 -4.311361 6 Li s 26 -4.029590 1 Li dxz - 68 -3.300529 5 Li pz 124 -3.153578 7 Li px - 88 -2.983552 5 Li dzz 141 -2.921359 7 Li dxx - 52 2.804535 4 H s 146 -2.665862 7 Li dzz + 53 6.696145 4 H s 33 6.473235 2 H s + 98 -4.452003 6 Li s 26 -4.327995 1 Li dxz + 68 -3.299917 5 Li pz 124 -3.133002 7 Li px + 88 -3.025891 5 Li dzz 141 -2.874935 7 Li dxx + 83 -2.702707 5 Li dxx 146 -2.625676 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.530126D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.527989D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.728385 1 Li py 53 -1.598982 4 H s - 33 -1.299607 2 H s 4 -1.213938 1 Li py - 12 -1.162993 1 Li py 98 0.995559 6 Li s - 68 0.757256 5 Li pz 16 0.735817 1 Li py - 124 0.715384 7 Li px 26 0.667865 1 Li dxz + 53 2.511991 4 H s 33 2.429021 2 H s + 98 -1.960308 6 Li s 8 -1.720288 1 Li py + 4 1.243948 1 Li py 12 1.212830 1 Li py + 26 -1.216965 1 Li dxz 68 -1.122598 5 Li pz + 124 -1.066580 7 Li px 88 -0.988522 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.596913D-01 - MO Center= 8.3D-01, 4.0D+00, 8.3D-01, r^2= 4.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.626803D-01 + MO Center= 5.3D-01, 3.6D+00, 5.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.303717 7 Li s 73 1.199779 5 Li s - 9 -0.973837 1 Li pz 7 0.889908 1 Li px - 32 0.868950 2 H s 52 -0.622286 4 H s - 11 -0.466442 1 Li px 66 0.467407 5 Li px - 13 0.462707 1 Li pz 33 0.442293 2 H s + 9 -1.683856 1 Li pz 52 -1.671463 4 H s + 32 1.633677 2 H s 7 1.576628 1 Li px + 13 1.185676 1 Li pz 11 -1.155770 1 Li px + 127 -0.999281 7 Li s 69 0.991969 5 Li s + 33 0.646457 2 H s 53 -0.589755 4 H s - Vector 95 Occ=0.000000D+00 E= 4.738032D-01 - MO Center= -8.2D-01, -1.5D+00, -9.3D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.742040D-01 + MO Center= -7.2D-01, -6.4D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.093787 7 Li s 73 6.904567 5 Li s - 32 -5.377675 2 H s 33 -5.354000 2 H s - 52 5.144270 4 H s 127 5.163330 7 Li s - 69 -4.806252 5 Li s 53 4.547001 4 H s - 7 -4.194384 1 Li px 9 3.889036 1 Li pz + 73 7.322921 5 Li s 131 -7.238748 7 Li s + 33 -5.180263 2 H s 32 -5.089948 2 H s + 52 5.075027 4 H s 69 -5.001919 5 Li s + 127 4.975738 7 Li s 53 4.944700 4 H s + 9 4.074355 1 Li pz 7 -3.681402 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.921739D-01 - MO Center= -3.2D-01, -1.1D-01, -2.3D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.970812D-01 + MO Center= -4.5D-01, -7.2D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.412709 1 Li dzz 24 3.212250 1 Li dxx - 9 2.842549 1 Li pz 97 2.715561 6 Li pz - 102 2.363048 6 Li s 95 2.180825 6 Li px - 7 2.074813 1 Li px 53 2.048007 4 H s - 6 -1.930030 1 Li s 117 -1.918422 6 Li dzz + 24 3.753751 1 Li dxx 29 3.710554 1 Li dzz + 7 3.204381 1 Li px 102 3.099552 6 Li s + 9 2.920864 1 Li pz 95 2.828331 6 Li px + 97 2.517204 6 Li pz 52 -2.172242 4 H s + 114 -2.107883 6 Li dxz 112 -2.089025 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 5.088940D-01 - MO Center= 4.7D-01, 2.0D+00, 4.7D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980190D-01 + MO Center= 5.8D-01, 2.8D+00, 6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.641522 6 Li s 33 -5.295654 2 H s - 53 -5.211245 4 H s 94 2.473026 6 Li s - 99 -1.833554 6 Li px 101 -1.800017 6 Li pz - 124 1.740067 7 Li px 68 1.724018 5 Li pz - 88 1.641432 5 Li dzz 141 1.643026 7 Li dxx + 98 5.008856 6 Li s 53 -4.191635 4 H s + 33 -4.072633 2 H s 94 2.269486 6 Li s + 99 -1.458522 6 Li px 101 -1.436485 6 Li pz + 68 1.414479 5 Li pz 124 1.399642 7 Li px + 141 1.363498 7 Li dxx 88 1.350088 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.328079D-01 + MO Center= 7.0D-01, 3.7D+00, 6.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.603313 2 H s 53 3.475165 4 H s + 42 3.429153 3 H s 149 -3.386341 8 H s + 98 -3.296323 6 Li s 102 -3.191289 6 Li s + 14 2.994624 1 Li s 150 2.760622 8 H s + 43 -2.686196 3 H s 32 2.175298 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.360369D-01 + MO Center= -3.1D-01, -1.3D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.595041 5 Li s 131 -3.331461 7 Li s + 124 2.731776 7 Li px 141 2.500942 7 Li dxx + 65 2.476274 5 Li s 7 2.284769 1 Li px + 88 -2.261508 5 Li dzz 68 -2.245002 5 Li pz + 33 -2.142635 2 H s 9 -2.006512 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.389780D-01 + MO Center= 8.3D-02, -3.9D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.971158 4 H s 33 7.501064 2 H s + 52 5.533524 4 H s 98 -5.167678 6 Li s + 32 5.005197 2 H s 102 4.791433 6 Li s + 112 -3.063848 6 Li dxx 14 -2.915050 1 Li s + 117 -2.910506 6 Li dzz 95 2.840654 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.203218D-01 + MO Center= 1.9D-01, -1.4D+00, -5.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.500080 4 H s 32 8.897925 2 H s + 97 -3.865872 6 Li pz 95 3.531808 6 Li px + 33 3.364359 2 H s 53 -3.252170 4 H s + 68 3.193064 5 Li pz 65 3.092417 5 Li s + 123 -3.009061 7 Li s 124 -2.830515 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.366854D-01 + MO Center= -1.0D-01, -1.4D+00, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.670021 2 H s 52 7.581429 4 H s + 94 -5.990305 6 Li s 124 -3.638500 7 Li px + 68 -3.382392 5 Li pz 6 -3.341320 1 Li s + 33 3.302878 2 H s 95 3.153616 6 Li px + 53 2.795026 4 H s 97 2.795947 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647218D-01 + MO Center= -3.4D-02, -1.4D+00, -5.4D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.833326 2 H py 58 -0.812997 4 H py + 113 0.435609 6 Li dxy 116 -0.435782 6 Li dyz + 142 -0.359759 7 Li dxy 87 0.345081 5 Li dyz + 28 -0.277751 1 Li dyz 25 0.266133 1 Li dxy + 32 0.217123 2 H s 136 0.134355 7 Li dxy + + Vector 104 Occ=0.000000D+00 E= 6.999358D-01 + MO Center= 3.0D-03, -1.3D+00, -6.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.846760 4 H py 38 0.829003 2 H py + 102 0.507235 6 Li s 87 -0.458723 5 Li dyz + 142 -0.449251 7 Li dxy 98 0.430419 6 Li s + 53 -0.398002 4 H s 96 -0.394654 6 Li py + 14 -0.379067 1 Li s 116 0.380353 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.592411D-01 + MO Center= -4.0D-01, -1.4D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.004643 2 H s 52 -2.713932 4 H s + 9 -1.736337 1 Li pz 7 1.712921 1 Li px + 24 1.398277 1 Li dxx 29 -1.321900 1 Li dzz + 95 0.944463 6 Li px 57 0.871153 4 H px + 39 -0.864367 2 H pz 97 -0.822289 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.104363D-01 + MO Center= 2.0D-01, -1.3D+00, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.309912 2 H s 53 -1.138779 4 H s + 95 1.065524 6 Li px 32 1.041970 2 H s + 117 1.037367 6 Li dzz 97 -1.030090 6 Li pz + 112 -1.034088 6 Li dxx 52 -0.994171 4 H s + 59 -0.812022 4 H pz 37 0.793768 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.229714D-01 + MO Center= -1.1D-01, -7.5D-01, -1.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.518315 1 Li s 52 -2.431910 4 H s + 32 -2.378238 2 H s 33 1.541726 2 H s + 53 1.489517 4 H s 98 -1.395782 6 Li s + 102 1.334412 6 Li s 14 -1.287692 1 Li s + 7 1.124468 1 Li px 9 1.083912 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311483D-01 + MO Center= 7.0D-01, 3.9D+00, 7.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.600503 6 Li s 98 -1.645125 6 Li s + 33 1.396355 2 H s 53 1.400246 4 H s + 131 -0.996186 7 Li s 73 -0.906968 5 Li s + 6 0.866824 1 Li s 32 -0.755336 2 H s + 52 -0.755130 4 H s 148 -0.719901 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.527051D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845047 3 H px 49 -0.847816 3 H pz + 154 -0.845326 8 H px 156 0.847731 8 H pz + 33 0.324786 2 H s 53 -0.304841 4 H s + 32 0.275372 2 H s 52 -0.261875 4 H s + 73 -0.165342 5 Li s 95 0.161167 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.535250D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.182246 3 H py 155 -1.182713 8 H py + 102 -0.503021 6 Li s 94 -0.393447 6 Li s + 131 0.381738 7 Li s 73 0.375857 5 Li s + 32 0.331972 2 H s 52 0.326516 4 H s + 14 -0.257826 1 Li s 10 0.188786 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.915491D-01 + MO Center= -1.7D-01, -1.4D+00, -8.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.613425 7 Li s 65 1.517500 5 Li s + 94 -1.121950 6 Li s 127 1.036336 7 Li s + 33 -1.001951 2 H s 115 0.988517 6 Li dyy + 53 -0.981633 4 H s 98 -0.961335 6 Li s + 69 0.950315 5 Li s 37 0.702958 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.114907D+00 + MO Center= -9.3D-02, -1.4D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.002076 5 Li dxy 139 -0.838869 7 Li dyz + 81 0.787956 5 Li dyz 110 -0.688131 6 Li dyz + 136 -0.686207 7 Li dxy 107 0.513348 6 Li dxy + 84 -0.449760 5 Li dxy 145 0.378637 7 Li dyz + 87 -0.247955 5 Li dyz 116 0.222481 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119112D+00 + MO Center= -4.3D-01, -1.4D+00, 2.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.924665 7 Li dyz 107 0.870443 6 Li dxy + 110 0.773627 6 Li dyz 78 -0.745502 5 Li dxy + 136 -0.697209 7 Li dxy 81 -0.558215 5 Li dyz + 145 0.422941 7 Li dyz 113 -0.420633 6 Li dxy + 116 -0.395414 6 Li dyz 14 0.355708 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.127072D+00 + MO Center= -1.4D+00, -1.5D+00, 4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.876555 6 Li s 98 1.474873 6 Li s + 33 -1.462731 2 H s 102 -1.455161 6 Li s + 137 0.906398 7 Li dxz 32 -0.844177 2 H s + 95 -0.840483 6 Li px 73 0.822528 5 Li s + 140 0.717757 7 Li dzz 115 -0.645111 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130636D+00 + MO Center= 2.8D-01, -1.5D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.372531 4 H s 33 -2.101348 2 H s + 131 -1.762116 7 Li s 73 1.549921 5 Li s + 52 1.126499 4 H s 79 -1.038534 5 Li dxz + 32 -0.925502 2 H s 97 0.922759 6 Li pz + 68 -0.772521 5 Li pz 137 0.736381 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134161D+00 + MO Center= 3.1D-01, -1.4D+00, -5.2D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.054387 6 Li dyz 78 1.030401 5 Li dxy + 107 0.933501 6 Li dxy 139 0.871497 7 Li dyz + 102 0.780719 6 Li s 116 -0.627253 6 Li dyz + 113 -0.584349 6 Li dxy 84 -0.517120 5 Li dxy + 145 -0.432423 7 Li dyz 73 -0.309674 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140144D+00 + MO Center= -1.2D-01, -1.4D+00, 1.5D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.002376 7 Li dyz 107 0.976940 6 Li dxy + 78 -0.880341 5 Li dxy 110 -0.811530 6 Li dyz + 145 -0.523959 7 Li dyz 84 0.467491 5 Li dxy + 81 0.425884 5 Li dyz 136 -0.402890 7 Li dxy + 113 -0.391956 6 Li dxy 116 0.291773 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.143433D+00 + MO Center= -5.0D-01, -1.5D+00, -5.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.162524 1 Li s 14 -3.917504 1 Li s + 10 1.956860 1 Li s 27 -1.638860 1 Li dyy + 73 1.581867 5 Li s 131 1.544334 7 Li s + 123 -1.037617 7 Li s 29 -0.903692 1 Li dzz + 24 -0.891180 1 Li dxx 23 -0.884537 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146101D+00 + MO Center= 3.7D-01, -1.3D+00, 2.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.512372 6 Li s 6 -2.789626 1 Li s + 65 2.397949 5 Li s 123 2.259268 7 Li s + 53 -2.082095 4 H s 98 2.001158 6 Li s + 102 -1.829630 6 Li s 14 1.738033 1 Li s + 33 -1.741546 2 H s 115 -1.679917 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160785D+00 + MO Center= -2.9D-01, -1.4D+00, -7.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.884097 4 H s 33 2.839680 2 H s + 65 2.791625 5 Li s 123 -2.771802 7 Li s + 32 1.814561 2 H s 52 -1.779334 4 H s + 69 1.471898 5 Li s 127 -1.382927 7 Li s + 135 0.984389 7 Li dxx 97 -0.974211 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.167110D+00 + MO Center= -6.3D-01, -1.5D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.228017 7 Li dxy 81 1.180817 5 Li dyz + 102 0.739252 6 Li s 142 -0.621908 7 Li dxy + 87 -0.596349 5 Li dyz 139 -0.535386 7 Li dyz + 78 -0.484515 5 Li dxy 107 0.480242 6 Li dxy + 110 0.450957 6 Li dyz 113 -0.362868 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.175009D+00 + MO Center= 5.3D-01, -1.3D+00, 6.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.843693 1 Li s 108 1.784546 6 Li dxz + 94 -1.756161 6 Li s 123 1.610094 7 Li s + 114 -1.518444 6 Li dxz 14 -1.338815 1 Li s + 65 1.255185 5 Li s 102 0.999024 6 Li s + 97 0.746214 6 Li pz 95 0.709347 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179110D+00 + MO Center= -2.1D-02, -1.4D+00, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.097311 5 Li dyz 136 -1.035637 7 Li dxy + 110 0.865858 6 Li dyz 107 -0.831338 6 Li dxy + 87 -0.615011 5 Li dyz 142 0.587346 7 Li dxy + 116 -0.543084 6 Li dyz 113 0.519707 6 Li dxy + 78 -0.325905 5 Li dxy 139 0.318552 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.191927D+00 + MO Center= -7.2D-01, -1.5D+00, -8.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.717753 5 Li s 123 -2.558931 7 Li s + 69 1.930977 5 Li s 127 -1.868642 7 Li s + 73 -1.743734 5 Li s 131 1.670191 7 Li s + 13 1.220140 1 Li pz 11 -1.203810 1 Li px + 86 -1.043861 5 Li dyy 85 -1.023944 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196497D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.349132 1 Li dyz 19 1.328365 1 Li dxy + 28 -0.776539 1 Li dyz 25 -0.764709 1 Li dxy + 94 -0.458812 6 Li s 14 -0.455343 1 Li s + 6 0.420528 1 Li s 102 0.372768 6 Li s + 20 -0.342726 1 Li dxz 27 -0.295395 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205573D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.313812 6 Li s 6 -3.802264 1 Li s + 10 -1.807331 1 Li s 112 -1.781722 6 Li dxx + 117 -1.783458 6 Li dzz 115 -1.703174 6 Li dyy + 27 1.677505 1 Li dyy 65 -1.652529 5 Li s + 26 -1.597991 1 Li dxz 123 -1.561552 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244841D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.420209 1 Li dxy 22 -1.405811 1 Li dyz + 25 -0.964307 1 Li dxy 28 0.958163 1 Li dyz + 145 0.381617 7 Li dyz 84 -0.375188 5 Li dxy + 87 0.224822 5 Li dyz 142 -0.216719 7 Li dxy + 67 0.205572 5 Li py 125 -0.204323 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276509D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.027265 5 Li s 131 -1.855040 7 Li s + 17 1.183430 1 Li pz 15 -1.177257 1 Li px + 33 1.027048 2 H s 52 0.993800 4 H s + 23 0.898607 1 Li dzz 18 -0.872827 1 Li dxx + 123 -0.830282 7 Li s 53 -0.801053 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.331151D+00 + MO Center= -7.7D-01, -1.3D+00, -7.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.108425 5 Li s 123 5.082060 7 Li s + 14 4.160139 1 Li s 6 -3.574510 1 Li s + 94 -2.108117 6 Li s 131 -1.876489 7 Li s + 73 -1.790408 5 Li s 27 1.706554 1 Li dyy + 26 1.503635 1 Li dxz 33 -1.434490 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343952D+00 + MO Center= 7.6D-01, 4.4D+00, 7.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.393170 3 H s 148 -6.392091 8 H s + 47 2.779272 3 H px 49 2.777000 3 H pz + 154 2.779613 8 H px 156 2.777348 8 H pz + 14 1.689219 1 Li s 65 1.359201 5 Li s + 123 1.363105 7 Li s 102 -1.043706 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.411382D+00 + MO Center= -2.9D-01, -1.4D+00, -5.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.598660 5 Li s 123 4.911431 7 Li s + 94 -3.288970 6 Li s 83 -2.252144 5 Li dxx + 86 -2.087230 5 Li dyy 88 -2.006960 5 Li dzz + 146 -1.990331 7 Li dzz 98 -1.928972 6 Li s + 144 -1.843205 7 Li dyy 141 -1.767082 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.452007D+00 + MO Center= -3.3D-01, -1.4D+00, 3.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.394882 7 Li s 65 -9.137307 5 Li s + 141 -3.791595 7 Li dxx 146 -3.808768 7 Li dzz + 144 -3.563264 7 Li dyy 83 3.342120 5 Li dxx + 88 3.353519 5 Li dzz 86 3.120275 5 Li dyy + 135 -2.198529 7 Li dxx 33 2.008697 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507763D+00 + MO Center= -4.3D-01, -1.5D+00, -6.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.422188 5 Li s 123 11.656846 7 Li s + 6 7.484764 1 Li s 94 6.304616 6 Li s + 88 -5.042774 5 Li dzz 141 -4.745085 7 Li dxx + 33 4.697193 2 H s 53 4.692621 4 H s + 83 -4.277552 5 Li dxx 86 -4.254384 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535935D+00 + MO Center= 5.5D-01, -1.3D+00, 4.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.262790 6 Li s 112 -6.989795 6 Li dxx + 117 -6.977461 6 Li dzz 115 -6.276931 6 Li dyy + 6 6.158817 1 Li s 65 -6.166823 5 Li s + 123 -5.456455 7 Li s 109 -3.669476 6 Li dyy + 90 -3.417455 6 Li s 106 -3.038784 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542994D+00 + MO Center= -5.4D-01, -1.4D+00, -3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.674881 7 Li s 65 12.278687 5 Li s + 141 4.653479 7 Li dxx 88 -4.518374 5 Li dzz + 146 4.302496 7 Li dzz 83 -4.157163 5 Li dxx + 144 4.044394 7 Li dyy 86 -3.926660 5 Li dyy + 138 2.415185 7 Li dyy 80 -2.330393 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.632069D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.340374 1 Li s 24 -7.764412 1 Li dxx + 29 -7.786113 1 Li dzz 94 -7.673129 6 Li s + 27 -6.476416 1 Li dyy 21 -3.981415 1 Li dyy + 2 -3.662588 1 Li s 112 3.504938 6 Li dxx + 117 3.518771 6 Li dzz 18 -3.257902 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250251D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.987747 6 Li s 131 -1.444641 7 Li s + 148 -1.434991 8 H s 41 -1.424857 3 H s + 73 -1.369355 5 Li s 33 1.182635 2 H s + 53 1.161449 4 H s 40 1.120539 3 H s + 147 1.125648 8 H s 42 1.042702 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368447D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.710312 3 H s 148 -3.700943 8 H s + 102 2.110876 6 Li s 42 -1.971502 3 H s + 149 1.970449 8 H s 14 -1.653284 1 Li s + 150 -1.368103 8 H s 43 1.334569 3 H s + 40 -1.101329 3 H s 147 1.095771 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430183D+00 + MO Center= 2.3D-01, -1.4D+00, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.393347 4 H s 32 4.450278 2 H s + 51 -2.424929 4 H s 31 -1.987240 2 H s + 68 -1.780867 5 Li pz 97 1.468531 6 Li pz + 124 -1.472951 7 Li px 53 1.417245 4 H s + 117 -1.360306 6 Li dzz 50 1.302510 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.447241D+00 + MO Center= -2.2D-01, -1.4D+00, 2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.462262 2 H s 52 -4.354577 4 H s + 31 -2.390123 2 H s 51 1.921145 4 H s + 95 1.787387 6 Li px 33 1.643124 2 H s + 124 -1.623134 7 Li px 97 -1.511972 6 Li pz + 30 1.297489 2 H s 68 1.271070 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.236127D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.955058 6 Li s 41 -0.560809 3 H s + 148 -0.547958 8 H s 44 -0.516348 3 H px + 46 -0.515901 3 H pz 151 0.518183 8 H px + 153 0.517752 8 H pz 98 -0.439125 6 Li s + 131 -0.436370 7 Li s 73 -0.418246 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544128D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.765737 7 Li s 73 0.753641 5 Li s + 44 0.591852 3 H px 46 -0.592826 3 H pz + 151 0.587681 8 H px 153 -0.588586 8 H pz + 47 -0.284625 3 H px 49 0.285141 3 H pz + 154 -0.281290 8 H px 156 0.281736 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564552D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.397652 6 Li s 33 -1.144523 2 H s + 53 -1.123493 4 H s 45 -0.826935 3 H py + 152 -0.830577 8 H py 48 0.407372 3 H py + 155 0.406936 8 H py 99 -0.341545 6 Li px + 14 0.338921 1 Li s 101 -0.339759 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698053D+00 + MO Center= -3.6D-03, -1.4D+00, -8.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.879554 2 H py 55 -0.874627 4 H py + 38 -0.554205 2 H py 58 0.549349 4 H py + 116 0.132783 6 Li dyz 113 -0.131493 6 Li dxy + 87 -0.102825 5 Li dyz 142 0.102563 7 Li dxy + 28 0.076302 1 Li dyz 54 0.074984 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.722470D+00 + MO Center= 7.5D-03, -1.4D+00, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878859 2 H py 55 0.882594 4 H py + 38 -0.569674 2 H py 58 -0.570293 4 H py + 96 0.147814 6 Li py 87 0.135880 5 Li dyz + 142 0.134152 7 Li dxy 98 -0.128549 6 Li s + 53 0.111396 4 H s 116 -0.105611 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.825852D+00 + MO Center= 1.7D-01, -1.4D+00, -2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.492705 1 Li s 54 -0.920750 4 H px + 36 -0.734663 2 H pz 57 0.691953 4 H px + 7 0.645814 1 Li px 10 -0.605205 1 Li s + 52 -0.605427 4 H s 39 0.552865 2 H pz + 9 0.499909 1 Li pz 102 0.475006 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.837699D+00 + MO Center= -2.2D-01, -1.4D+00, 1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.977528 2 H pz 131 0.941885 7 Li s + 73 -0.922849 5 Li s 54 -0.812831 4 H px + 32 0.746369 2 H s 39 -0.744032 2 H pz + 9 -0.690137 1 Li pz 52 -0.677842 4 H s + 57 0.616680 4 H px 7 0.564346 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.847989D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.643306 8 H px 153 0.644552 8 H pz + 44 0.639579 3 H px 46 -0.640778 3 H pz + 156 -0.467434 8 H pz 47 -0.464913 3 H px + 49 0.465781 3 H pz 154 0.466520 8 H px + 73 0.080463 5 Li s 131 -0.077536 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848747D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901056 3 H py 152 -0.896209 8 H py + 48 -0.655453 3 H py 155 0.651157 8 H py + 102 0.212281 6 Li s 131 -0.154864 7 Li s + 73 -0.142724 5 Li s 151 0.095174 8 H px + 44 -0.092253 3 H px 32 -0.091274 2 H s + + Vector 150 Occ=0.000000D+00 E= 3.994470D+00 + MO Center= 5.4D-01, -1.4D+00, -5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.512228 5 Li s 56 -1.106810 4 H pz + 59 1.004147 4 H pz 123 -0.800844 7 Li s + 94 -0.776765 6 Li s 34 0.661389 2 H px + 37 -0.604326 2 H px 86 -0.455199 5 Li dyy + 131 0.441735 7 Li s 73 -0.412512 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.004251D+00 + MO Center= -5.0D-01, -1.4D+00, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.760883 6 Li s 123 -1.567682 7 Li s + 34 1.033643 2 H px 37 -0.949519 2 H px + 65 -0.914848 5 Li s 115 -0.761470 6 Li dyy + 117 -0.622715 6 Li dzz 6 0.569918 1 Li s + 56 0.538353 4 H pz 112 -0.529208 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316502D+00 + MO Center= -2.8D-01, -1.4D+00, -1.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124011 6 Li s 123 2.998408 7 Li s + 65 2.889973 5 Li s 6 -1.552086 1 Li s + 33 -0.975054 2 H s 53 -0.939661 4 H s + 89 -0.929617 6 Li s 118 -0.871200 7 Li s + 60 -0.834612 5 Li s 90 0.742026 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338125D+00 + MO Center= -6.8D-01, -1.5D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.347986 5 Li s 123 -3.301024 7 Li s + 60 -1.144537 5 Li s 118 1.133032 7 Li s + 61 0.912323 5 Li s 119 -0.905293 7 Li s + 73 0.857795 5 Li s 131 -0.852538 7 Li s + 83 -0.838335 5 Li dxx 86 -0.838443 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372280D+00 + MO Center= -7.7D-01, -1.5D+00, -8.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.289887 1 Li s 65 1.659038 5 Li s + 123 1.578561 7 Li s 1 -1.233931 1 Li s + 102 -1.040753 6 Li s 2 1.019953 1 Li s + 98 0.851954 6 Li s 27 -0.822322 1 Li dyy + 24 -0.770191 1 Li dxx 29 -0.767490 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427916D+00 + MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.655744 1 Li s 94 2.647183 6 Li s + 89 -1.195279 6 Li s 90 1.072890 6 Li s + 1 -0.863330 1 Li s 106 -0.712943 6 Li dxx + 111 -0.707715 6 Li dzz 27 -0.692990 1 Li dyy + 24 -0.674580 1 Li dxx 2 0.668390 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.037872D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.636709 3 H s 148 -1.638408 8 H s + 47 0.930643 3 H px 49 0.929887 3 H pz + 154 0.929937 8 H px 156 0.929166 8 H pz + 44 -0.818135 3 H px 46 -0.817474 3 H pz + 151 -0.817296 8 H px 153 -0.816619 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782258D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781839D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586979 5 Li s 61 0.436829 5 Li s + 118 0.586962 7 Li s 119 0.436882 7 Li s + 123 0.069099 7 Li s 33 0.055457 2 H s + 131 -0.051695 7 Li s 141 -0.039657 7 Li dxx + 146 -0.034362 7 Li dzz 144 -0.032104 7 Li dyy + 98 -0.029505 6 Li s 32 0.028238 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780694D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781155D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436775 7 Li s + 60 0.586967 5 Li s 61 0.436849 5 Li s + 65 0.069831 5 Li s 53 0.053344 4 H s + 73 -0.050334 5 Li s 88 -0.040000 5 Li dzz + 83 -0.034390 5 Li dxx 86 -0.032159 5 Li dyy + 98 -0.029229 6 Li s 52 0.028135 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771739D+00 - MO Center= 8.8D-01, -7.4D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771940D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434271 6 Li s + 89 0.587385 6 Li s 90 0.434260 6 Li s + 94 0.075000 6 Li s 33 0.049040 2 H s + 53 0.047604 4 H s 112 -0.045715 6 Li dxx + 117 -0.045733 6 Li dzz 115 -0.037628 6 Li dyy + 102 -0.030815 6 Li s 32 0.025947 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751684D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751489D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432854 1 Li s + 1 0.587406 1 Li s 2 0.432853 1 Li s + 6 0.100122 1 Li s 29 -0.049642 1 Li dzz + 24 -0.049273 1 Li dxx 27 -0.041057 1 Li dyy + 14 -0.039533 1 Li s 98 -0.027150 6 Li s + 10 0.025717 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.416909D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365433D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246441 3 H s 148 0.247152 8 H s - 102 0.208725 6 Li s 42 0.200188 3 H s - 40 0.182422 3 H s 147 0.181744 8 H s - 149 0.177749 8 H s + 41 0.247233 3 H s 148 0.247564 8 H s + 42 0.192041 3 H s 40 0.182143 3 H s + 147 0.181805 8 H s 149 0.182663 8 H s + 102 0.148096 6 Li s 73 -0.066901 5 Li s + 131 -0.065386 7 Li s 98 0.057682 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.897527D-01 - MO Center= -8.2D-02, -1.3D+00, -9.4D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900515D-01 + MO Center= -1.1D-01, -1.4D+00, 3.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.347953 2 H s 52 0.347949 4 H s - 31 0.165463 2 H s 51 0.165437 4 H s - 6 0.162830 1 Li s + 32 0.363948 2 H s 52 0.332622 4 H s + 31 0.172201 2 H s 6 0.163354 1 Li s + 51 0.158790 4 H s 94 0.145136 6 Li s + 30 0.120108 2 H s 50 0.111022 4 H s + 90 -0.084424 6 Li s 123 0.083285 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.627575D-01 - MO Center= -8.0D-02, -1.3D+00, -9.1D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629423D-01 + MO Center= 4.8D-02, -1.4D+00, -1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372353 2 H s 52 -0.369854 4 H s - 31 0.185771 2 H s 51 -0.185496 4 H s + 52 -0.380746 4 H s 32 0.359334 2 H s + 51 -0.191456 4 H s 31 0.180038 2 H s + 65 -0.132447 5 Li s 50 -0.128433 4 H s + 123 0.123212 7 Li s 30 0.120469 2 H s + 61 0.059600 5 Li s 119 -0.056474 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.581267D-01 - MO Center= 3.9D-02, -1.7D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.581775D-01 + MO Center= -1.7D+00, -1.5D+00, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.523479 5 Li s 65 0.484942 5 Li s - 127 0.381625 7 Li s 123 0.338356 7 Li s - 102 -0.321497 6 Li s 73 0.286154 5 Li s - 53 -0.245774 4 H s 68 -0.214024 5 Li pz - 33 -0.165535 2 H s + 127 0.510591 7 Li s 123 0.467540 7 Li s + 69 0.405281 5 Li s 65 0.364133 5 Li s + 102 -0.311221 6 Li s 131 0.253923 7 Li s + 33 -0.248073 2 H s 124 -0.204094 7 Li px + 53 -0.183379 4 H s 68 -0.156231 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549490D-01 - MO Center= -1.9D+00, -1.7D+00, 1.1D-01, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550901D-01 + MO Center= -2.1D-01, -1.5D+00, -1.6D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.569480 7 Li s 73 -0.483469 5 Li s - 123 0.480519 7 Li s 127 0.474416 7 Li s - 65 -0.339221 5 Li s 69 -0.316230 5 Li s - 33 -0.263359 2 H s 15 0.238420 1 Li px - 124 -0.233666 7 Li px 17 -0.230518 1 Li pz + 73 0.561599 5 Li s 131 -0.525305 7 Li s + 65 0.462726 5 Li s 69 0.449574 5 Li s + 123 -0.364144 7 Li s 127 -0.347430 7 Li s + 53 -0.249175 4 H s 17 0.245961 1 Li pz + 68 -0.232029 5 Li pz 15 -0.229807 1 Li px - Vector 10 Occ=0.000000D+00 E=-1.444217D-01 - MO Center= 1.6D+00, -5.5D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.457652D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.681124 6 Li s 14 -0.555213 1 Li s - 102 0.342601 6 Li s 94 0.318681 6 Li s - 10 -0.203753 1 Li s 6 -0.195364 1 Li s - 99 0.163133 6 Li px 101 0.155228 6 Li pz + 98 0.773144 6 Li s 14 -0.551635 1 Li s + 102 0.376962 6 Li s 94 0.271177 6 Li s + 10 -0.256216 1 Li s 6 -0.176504 1 Li s + 97 0.147382 6 Li pz 95 0.142659 6 Li px + 73 0.140586 5 Li s 114 0.130682 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.249216D-01 - MO Center= -1.9D-01, -1.8D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253053D-01 + MO Center= -2.1D-01, -1.7D+00, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.474958 6 Li s 14 -0.426909 1 Li s - 98 -0.368747 6 Li s 100 0.322076 6 Li py - 53 0.248710 4 H s 33 0.232359 2 H s - 71 0.202094 5 Li py 129 0.191031 7 Li py - 10 -0.151740 1 Li s + 100 0.337407 6 Li py 98 -0.302411 6 Li s + 102 0.302629 6 Li s 14 -0.296197 1 Li s + 129 0.207833 7 Li py 71 0.192837 5 Li py + 53 0.177898 4 H s 33 0.168749 2 H s + 12 0.126087 1 Li py 125 0.122070 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.225749D-01 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229308D-01 + MO Center= -1.2D+00, -1.3D+00, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997918 1 Li s 10 0.941152 1 Li s - 131 -0.423802 7 Li s 73 -0.392798 5 Li s - 33 -0.224570 2 H s 53 -0.224770 4 H s - 6 0.183483 1 Li s 70 -0.180816 5 Li px - 130 -0.177006 7 Li pz + 14 1.134938 1 Li s 10 0.904349 1 Li s + 73 -0.473120 5 Li s 131 -0.411746 7 Li s + 53 -0.281188 4 H s 33 -0.268337 2 H s + 6 0.209793 1 Li s 130 -0.181501 7 Li pz + 70 -0.178710 5 Li px 95 0.147136 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.080871D-01 - MO Center= 1.4D-01, -1.1D+00, 8.2D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080774D-01 + MO Center= 1.7D-01, -1.3D+00, 1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.605322 4 H s 33 0.573675 2 H s - 101 -0.458969 6 Li pz 99 0.450685 6 Li px - 73 -0.329477 5 Li s 131 0.321036 7 Li s - 70 0.314846 5 Li px 130 -0.308861 7 Li pz - 105 -0.193751 6 Li pz 103 0.190401 6 Li px + 33 0.587735 2 H s 53 -0.581707 4 H s + 99 0.449151 6 Li px 101 -0.447796 6 Li pz + 70 0.330157 5 Li px 130 -0.326663 7 Li pz + 131 0.308249 7 Li s 73 -0.295312 5 Li s + 105 -0.157832 6 Li pz 128 -0.149044 7 Li px - Vector 14 Occ=0.000000D+00 E=-1.036341D-01 - MO Center= -7.1D-01, -1.6D+00, -7.5D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037622D-01 + MO Center= -6.9D-01, -1.5D+00, -7.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.469824 5 Li py 129 -0.461554 7 Li py - 131 -0.261628 7 Li s 73 0.254010 5 Li s - 67 0.181992 5 Li py 125 -0.181700 7 Li py + 71 0.500521 5 Li py 129 -0.500032 7 Li py + 131 -0.412293 7 Li s 73 0.401503 5 Li s + 125 -0.194193 7 Li py 67 0.192303 5 Li py + 17 0.146094 1 Li pz 15 -0.143230 1 Li px + 63 0.090997 5 Li py 121 -0.090179 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.943209D-02 - MO Center= 1.2D-01, -7.5D-01, 1.4D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985288D-02 + MO Center= 3.5D-01, -1.0D+00, 3.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.165612 6 Li s 33 -1.421473 2 H s - 53 -1.394542 4 H s 14 -0.820370 1 Li s - 98 0.716157 6 Li s 100 -0.659775 6 Li py - 43 0.610990 3 H s 69 0.545015 5 Li s - 150 -0.540978 8 H s 127 0.529002 7 Li s + 33 0.959773 2 H s 53 0.957868 4 H s + 100 0.869156 6 Li py 43 -0.661663 3 H s + 150 0.580458 8 H s 14 -0.521454 1 Li s + 98 -0.519857 6 Li s 12 -0.367416 1 Li py + 127 -0.366486 7 Li s 69 -0.356113 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.539166D-02 - MO Center= 4.5D-01, -9.0D-01, 4.8D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.729161D-02 + MO Center= 3.9D-01, -8.3D-01, 3.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.577706 1 Li s 102 -1.197753 6 Li s - 100 -0.960619 6 Li py 98 0.902810 6 Li s - 12 0.398423 1 Li py 73 -0.353789 5 Li s - 104 -0.349181 6 Li py 131 -0.334127 7 Li s - 10 -0.296329 1 Li s 72 -0.286833 5 Li pz + 102 2.742547 6 Li s 14 -1.887041 1 Li s + 33 -0.929758 2 H s 53 -0.928137 4 H s + 103 -0.538362 6 Li px 105 -0.528844 6 Li pz + 127 0.509592 7 Li s 69 0.496381 5 Li s + 128 0.484000 7 Li px 72 0.474988 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.684999D-02 - MO Center= 3.6D-01, -8.2D-01, 4.0D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645543D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.128040 7 Li s 14 -1.722854 1 Li s - 73 -1.605066 5 Li s 53 1.523902 4 H s - 17 -1.353612 1 Li pz 33 -1.227094 2 H s - 101 0.919402 6 Li pz 15 0.897664 1 Li px - 134 -0.726664 7 Li pz 99 -0.664593 6 Li px + 131 -3.000708 7 Li s 73 2.851179 5 Li s + 53 -1.498345 4 H s 33 1.448259 2 H s + 17 1.242621 1 Li pz 15 -1.183947 1 Li px + 101 -0.825077 6 Li pz 99 0.803599 6 Li px + 134 0.695231 7 Li pz 69 0.691095 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.649343D-02 - MO Center= 2.5D-01, 3.7D-02, 8.8D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.427388D-02 + MO Center= -4.4D-01, -5.8D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.831830 1 Li s 73 -3.068167 5 Li s - 131 -1.827428 7 Li s 15 1.067115 1 Li px - 43 1.049723 3 H s 150 -1.003237 8 H s - 33 -0.963787 2 H s 102 -0.701962 6 Li s - 76 -0.633921 5 Li pz 99 -0.631168 6 Li px + 14 8.227414 1 Li s 73 -3.195636 5 Li s + 131 -2.884028 7 Li s 102 -1.561438 6 Li s + 15 1.254520 1 Li px 17 1.111964 1 Li pz + 33 -0.866733 2 H s 53 -0.843041 4 H s + 76 -0.731771 5 Li pz 11 0.683400 1 Li px - Vector 19 Occ=0.000000D+00 E=-7.123537D-02 - MO Center= 3.6D-02, 5.0D-01, 1.1D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.171173D-02 + MO Center= 9.1D-02, 1.9D-02, 7.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.265657 6 Li s 73 -1.728293 5 Li s - 131 -1.708823 7 Li s 14 0.872889 1 Li s - 12 -0.657197 1 Li py 150 0.646583 8 H s - 103 -0.525556 6 Li px 76 -0.519247 5 Li pz - 132 -0.514867 7 Li px 105 -0.497867 6 Li pz + 102 5.019516 6 Li s 73 -1.562091 5 Li s + 14 -1.467515 1 Li s 131 -1.463658 7 Li s + 12 -0.884070 1 Li py 150 0.859977 8 H s + 43 -0.822810 3 H s 103 -0.789644 6 Li px + 105 -0.766878 6 Li pz 16 -0.612512 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.703737D-02 - MO Center= 8.6D-01, -3.3D-01, 8.6D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.503619D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.465371 6 Li s 73 -0.986006 5 Li s - 131 -0.978307 7 Li s 12 0.922166 1 Li py - 150 0.765117 8 H s 98 -0.726337 6 Li s - 43 -0.591178 3 H s 16 0.517268 1 Li py - 129 -0.479295 7 Li py 71 -0.469651 5 Li py + 102 6.261236 6 Li s 14 -4.123596 1 Li s + 150 0.885082 8 H s 12 0.764825 1 Li py + 43 -0.758505 3 H s 73 -0.714392 5 Li s + 103 -0.674495 6 Li px 105 -0.665594 6 Li pz + 17 -0.621538 1 Li pz 131 -0.607627 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.022524D-02 - MO Center= 1.4D-01, -1.7D+00, 7.2D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.095272D-02 + MO Center= -1.1D-01, -7.7D-01, -8.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.920781 1 Li s 102 -2.402909 6 Li s - 98 1.660779 6 Li s 33 -1.651409 2 H s - 53 -1.616347 4 H s 43 -1.116327 3 H s - 150 0.848621 8 H s 103 0.655425 6 Li px - 105 0.639360 6 Li pz 17 0.572615 1 Li pz + 102 3.572658 6 Li s 98 2.852663 6 Li s + 14 -2.121925 1 Li s 33 -1.955327 2 H s + 53 -1.909810 4 H s 43 -1.107635 3 H s + 101 -0.911016 6 Li pz 99 -0.897794 6 Li px + 73 -0.836484 5 Li s 150 0.759652 8 H s - Vector 22 Occ=0.000000D+00 E=-5.596668D-02 - MO Center= 5.8D-01, -8.7D-01, 1.2D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.611449D-02 + MO Center= 3.4D-01, -9.5D-01, 6.0D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.660856 5 Li s 131 -7.655681 7 Li s - 105 1.794380 6 Li pz 103 -1.713473 6 Li px - 132 -1.593222 7 Li px 76 1.583734 5 Li pz - 127 -1.540143 7 Li s 69 1.458598 5 Li s - 17 1.444224 1 Li pz 15 -1.392344 1 Li px + 131 -8.859736 7 Li s 73 8.463354 5 Li s + 17 1.900568 1 Li pz 15 -1.840512 1 Li px + 132 -1.814974 7 Li px 103 -1.757422 6 Li px + 76 1.741897 5 Li pz 105 1.691509 6 Li pz + 69 1.513877 5 Li s 127 -1.520223 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.429934D-02 - MO Center= -1.4D+00, -1.8D+00, -1.6D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.385554D-02 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.737888 7 Li s 102 -1.447188 6 Li s - 14 -1.354635 1 Li s 73 1.060063 5 Li s - 17 -0.662052 1 Li pz 69 -0.575667 5 Li s - 53 0.371912 4 H s 10 0.359896 1 Li s - 123 -0.354089 7 Li s 33 0.348943 2 H s + 102 4.452594 6 Li s 73 -3.133994 5 Li s + 131 -1.978089 7 Li s 10 -0.931621 1 Li s + 105 -0.913399 6 Li pz 103 -0.727332 6 Li px + 98 0.667409 6 Li s 127 0.521786 7 Li s + 76 -0.508640 5 Li pz 150 0.501340 8 H s - Vector 24 Occ=0.000000D+00 E=-4.966168D-02 - MO Center= -9.0D-01, -1.8D+00, -1.5D+00, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.021296D-02 + MO Center= 1.6D+00, 2.9D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.181187 7 Li s 73 8.974275 5 Li s - 17 2.936513 1 Li pz 15 -2.554239 1 Li px - 132 -2.136360 7 Li px 76 2.096860 5 Li pz - 69 1.810414 5 Li s 74 -1.609547 5 Li px - 127 -1.600320 7 Li s 105 1.507590 6 Li pz + 102 13.528999 6 Li s 14 -9.494719 1 Li s + 98 3.197702 6 Li s 105 -2.725831 6 Li pz + 103 -2.625244 6 Li px 73 -2.523094 5 Li s + 10 -2.490448 1 Li s 150 2.116012 8 H s + 43 -2.098540 3 H s 17 -1.869935 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.931499D-02 - MO Center= -8.6D-01, -1.0D+00, -1.6D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.877407D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.275158 1 Li s 73 -2.345765 5 Li s - 102 -2.089228 6 Li s 150 1.725865 8 H s - 43 -1.647416 3 H s 10 -1.556232 1 Li s - 131 1.459520 7 Li s 15 1.191683 1 Li px - 127 0.841445 7 Li s 134 -0.688852 7 Li pz + 131 -8.132219 7 Li s 73 7.696612 5 Li s + 15 -2.556238 1 Li px 17 2.519437 1 Li pz + 132 -1.913042 7 Li px 76 1.833050 5 Li pz + 127 -1.777583 7 Li s 69 1.743211 5 Li s + 134 1.468917 7 Li pz 74 -1.362463 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.645911D-02 - MO Center= 1.4D-01, -3.9D-01, -1.9D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.754114D-02 + MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.605291 1 Li s 73 -7.712298 5 Li s - 131 -4.408477 7 Li s 102 -2.986804 6 Li s - 10 2.736841 1 Li s 15 1.954409 1 Li px - 150 1.903234 8 H s 43 -1.758628 3 H s - 74 1.762363 5 Li px 76 -1.431858 5 Li pz + 14 4.342719 1 Li s 131 -3.334162 7 Li s + 10 2.838842 1 Li s 73 -2.703330 5 Li s + 98 1.257319 6 Li s 134 1.155171 7 Li pz + 33 -1.118548 2 H s 53 -1.104101 4 H s + 74 1.066816 5 Li px 102 1.046019 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.594533D-02 - MO Center= 1.5D-01, -1.3D+00, 8.1D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.460291D-02 + MO Center= 6.9D-01, -1.2D+00, 3.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.983030 7 Li s 73 18.362667 5 Li s - 17 6.726187 1 Li pz 15 -6.408679 1 Li px - 134 3.337263 7 Li pz 74 -2.910048 5 Li px - 132 -2.745610 7 Li px 76 2.531669 5 Li pz - 103 -2.530232 6 Li px 105 2.509391 6 Li pz + 131 -20.657058 7 Li s 73 20.467352 5 Li s + 17 7.163053 1 Li pz 15 -7.023229 1 Li px + 134 3.508403 7 Li pz 74 -3.486311 5 Li px + 76 2.830466 5 Li pz 132 -2.800494 7 Li px + 103 -2.543878 6 Li px 105 2.509554 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.312584D-02 - MO Center= -7.0D-01, -1.2D+00, -9.0D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.278949D-02 + MO Center= -7.4D-01, -1.5D+00, -6.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.388893 7 Li s 73 6.966525 5 Li s - 17 3.021415 1 Li pz 15 -2.801072 1 Li px - 134 1.680440 7 Li pz 74 -1.619318 5 Li px - 75 0.955620 5 Li py 14 0.905928 1 Li s - 133 -0.904444 7 Li py 132 -0.675682 7 Li px + 131 -2.924167 7 Li s 73 2.731856 5 Li s + 17 1.385184 1 Li pz 15 -1.354335 1 Li px + 133 -1.125523 7 Li py 75 1.077586 5 Li py + 134 0.748262 7 Li pz 74 -0.704361 5 Li px + 53 0.414447 4 H s 33 -0.387000 2 H s - Vector 29 Occ=0.000000D+00 E=-4.091487D-02 - MO Center= -6.8D-02, 1.6D-01, -8.7D-03, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.834002D-02 + MO Center= 4.8D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.321927 1 Li s 102 -33.116557 6 Li s - 103 5.919381 6 Li px 105 5.800958 6 Li pz - 10 5.660037 1 Li s 15 5.140994 1 Li px - 17 5.041015 1 Li pz 131 -4.647072 7 Li s - 73 -4.560689 5 Li s 16 3.650442 1 Li py + 14 40.991719 1 Li s 102 -19.606400 6 Li s + 73 -10.630959 5 Li s 131 -10.597728 7 Li s + 10 5.859473 1 Li s 15 4.563088 1 Li px + 17 4.581471 1 Li pz 103 3.849796 6 Li px + 105 3.804609 6 Li pz 98 -3.631363 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.623095D-02 - MO Center= -7.7D-01, -7.8D-01, -7.8D-01, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.571845D-02 + MO Center= -9.2D-01, -2.4D+00, -9.0D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.532412 7 Li s 14 9.131498 1 Li s - 102 9.072110 6 Li s 73 -8.741103 5 Li s - 132 -1.940622 7 Li px 76 -1.835923 5 Li pz - 10 1.798427 1 Li s 43 1.554384 3 H s - 69 -1.539361 5 Li s 127 -1.505670 7 Li s + 102 13.866026 6 Li s 131 -5.730589 7 Li s + 73 -5.355643 5 Li s 98 4.228883 6 Li s + 14 -3.156689 1 Li s 15 -1.874984 1 Li px + 17 -1.810254 1 Li pz 104 -1.790446 6 Li py + 33 -1.774587 2 H s 53 -1.730050 4 H s - Vector 31 Occ=0.000000D+00 E=-3.414180D-02 - MO Center= -3.8D-01, -2.1D+00, -2.8D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.148078D-02 + MO Center= -1.3D+00, -1.1D+00, -1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.093297 1 Li s 102 -23.038360 6 Li s - 98 -5.539144 6 Li s 17 3.801571 1 Li pz - 104 3.546009 6 Li py 15 3.363662 1 Li px - 103 3.144035 6 Li px 105 3.115353 6 Li pz - 10 2.276828 1 Li s 53 2.218812 4 H s + 14 20.582719 1 Li s 73 -10.078327 5 Li s + 131 -9.942792 7 Li s 76 -3.565114 5 Li pz + 132 -3.496962 7 Li px 15 3.462460 1 Li px + 17 3.395143 1 Li pz 98 -2.722748 6 Li s + 16 1.395877 1 Li py 10 1.129078 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.238274D-02 - MO Center= -9.4D-01, -1.8D+00, -1.0D+00, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.847716D-02 + MO Center= 3.4D-01, 2.5D-01, 3.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.659787 6 Li s 131 -13.795185 7 Li s - 73 -12.335764 5 Li s 14 7.963839 1 Li s - 132 -4.547145 7 Li px 76 -4.470209 5 Li pz - 105 -2.638007 6 Li pz 103 -2.516773 6 Li px - 98 -1.778658 6 Li s 104 -1.540717 6 Li py + 102 29.426421 6 Li s 14 -18.179585 1 Li s + 73 -5.838102 5 Li s 103 -5.453350 6 Li px + 105 -5.319185 6 Li pz 131 -4.975098 7 Li s + 33 3.835797 2 H s 53 3.733077 4 H s + 17 -3.486383 1 Li pz 15 -3.012268 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.821116D-02 - MO Center= -7.5D-01, -1.3D+00, -5.9D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.760334D-02 + MO Center= -1.7D+00, -4.9D-01, -1.6D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.549371 1 Li s 102 -6.836213 6 Li s - 16 -3.746947 1 Li py 17 2.575782 1 Li pz - 133 2.456471 7 Li py 75 2.335762 5 Li py - 15 1.983611 1 Li px 131 -1.946055 7 Li s - 103 1.471392 6 Li px 105 1.246548 6 Li pz + 102 24.399873 6 Li s 14 -20.119585 1 Li s + 103 -3.462164 6 Li px 16 -3.382546 1 Li py + 98 3.313967 6 Li s 105 -3.324847 6 Li pz + 131 -3.081815 7 Li s 15 -2.890947 1 Li px + 17 -2.396146 1 Li pz 132 -2.000378 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.747514D-02 - MO Center= 9.3D-01, -9.0D-01, 7.3D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.663120D-02 + MO Center= -4.4D-01, -2.1D+00, -4.5D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.718920 5 Li s 131 -7.755736 7 Li s - 15 -6.867446 1 Li px 17 6.741769 1 Li pz - 105 -4.754203 6 Li pz 103 4.596628 6 Li px - 74 -4.318820 5 Li px 134 4.134928 7 Li pz - 53 1.675588 4 H s 33 -1.547765 2 H s + 98 -4.491542 6 Li s 14 4.410643 1 Li s + 33 3.691204 2 H s 53 3.475492 4 H s + 73 -3.397856 5 Li s 16 -3.176245 1 Li py + 75 2.271170 5 Li py 133 2.238125 7 Li py + 69 -1.870969 5 Li s 127 -1.878626 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.621975D-02 - MO Center= 1.4D+00, -1.2D+00, 4.7D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.566756D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.720305 7 Li s 102 9.155062 6 Li s - 98 -7.603038 6 Li s 53 5.002811 4 H s - 33 4.570934 2 H s 73 3.883006 5 Li s - 103 -3.154569 6 Li px 15 -2.972319 1 Li px - 10 2.948561 1 Li s 69 -2.766008 5 Li s + 131 -20.920149 7 Li s 73 19.642416 5 Li s + 17 11.401862 1 Li pz 15 -10.987820 1 Li px + 134 6.199722 7 Li pz 74 -5.790514 5 Li px + 103 3.444188 6 Li px 105 -3.451789 6 Li pz + 53 2.259617 4 H s 33 -2.007885 2 H s - Vector 36 Occ=0.000000D+00 E=-2.564360D-02 - MO Center= -2.0D+00, -2.3D+00, -1.3D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.459568D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.306123 5 Li s 131 -51.025466 7 Li s - 17 20.736850 1 Li pz 15 -20.248288 1 Li px - 74 -8.049919 5 Li px 134 7.983815 7 Li pz - 76 7.884604 5 Li pz 132 -7.679131 7 Li px - 105 3.824699 6 Li pz 103 -3.012318 6 Li px + 131 -49.226848 7 Li s 73 48.446220 5 Li s + 17 19.028180 1 Li pz 15 -18.404136 1 Li px + 132 -7.751979 7 Li px 76 7.707600 5 Li pz + 134 6.915936 7 Li pz 74 -6.604204 5 Li px + 105 4.756003 6 Li pz 103 -4.622052 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.410022D-02 - MO Center= 3.7D-01, -1.3D+00, 3.2D-01, r^2= 8.2D+01 + Vector 37 Occ=0.000000D+00 E=-2.199933D-02 + MO Center= 3.8D-01, -1.2D+00, 4.2D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.553513 1 Li s 131 -19.150723 7 Li s - 73 -18.363915 5 Li s 102 -8.038757 6 Li s - 134 4.830945 7 Li pz 10 -4.669753 1 Li s - 74 4.667901 5 Li px 132 -3.587014 7 Li px - 76 -3.464871 5 Li pz 15 2.850905 1 Li px + 14 45.695611 1 Li s 131 -23.319985 7 Li s + 73 -22.304897 5 Li s 134 5.940885 7 Li pz + 74 5.628994 5 Li px 76 -4.575502 5 Li pz + 132 -4.389322 7 Li px 10 -3.800320 1 Li s + 98 2.458942 6 Li s 17 1.995125 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.202251D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.024713D-02 + MO Center= -1.7D-01, -1.2D+00, -1.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.900269 6 Li s 131 -19.184097 7 Li s - 73 -17.134484 5 Li s 14 10.547895 1 Li s - 134 4.833724 7 Li pz 74 4.404703 5 Li px - 103 -4.389772 6 Li px 105 -4.305374 6 Li pz - 15 -4.020785 1 Li px 10 3.449387 1 Li s + 102 23.599688 6 Li s 131 -12.692210 7 Li s + 73 -12.142953 5 Li s 10 5.418232 1 Li s + 103 -4.668271 6 Li px 105 -4.561821 6 Li pz + 98 -4.356277 6 Li s 15 -3.929879 1 Li px + 17 -3.747110 1 Li pz 134 3.249504 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.825250D-02 - MO Center= -1.2D+00, -1.8D+00, -9.9D-01, r^2= 9.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.694608D-02 + MO Center= -7.7D-01, -1.5D+00, -1.0D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -79.729067 7 Li s 73 76.587158 5 Li s - 17 40.947286 1 Li pz 15 -40.211725 1 Li px - 134 15.429067 7 Li pz 74 -14.861562 5 Li px - 76 6.269065 5 Li pz 132 -6.289664 7 Li px - 14 3.412652 1 Li s 133 2.551085 7 Li py + 73 79.345911 5 Li s 131 -77.565541 7 Li s + 17 40.938742 1 Li pz 15 -40.378846 1 Li px + 74 -15.695489 5 Li px 134 15.470892 7 Li pz + 76 6.365679 5 Li pz 132 -5.739272 7 Li px + 14 -2.281576 1 Li s 105 -1.552410 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.090120D-02 - MO Center= -1.3D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.740520D-03 + MO Center= -1.3D+00, -1.6D+00, -1.4D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.362019 7 Li s 73 25.050392 5 Li s - 17 13.871361 1 Li pz 15 -13.669827 1 Li px - 127 -6.123101 7 Li s 69 5.797650 5 Li s - 13 4.734185 1 Li pz 11 -4.645141 1 Li px - 74 -3.805985 5 Li px 134 3.787886 7 Li pz + 131 -27.314728 7 Li s 73 25.933098 5 Li s + 17 15.003455 1 Li pz 15 -14.356064 1 Li px + 69 6.021863 5 Li s 127 -5.902534 7 Li s + 11 -4.681623 1 Li px 13 4.620758 1 Li pz + 134 4.364537 7 Li pz 74 -4.031982 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.146203D-03 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.257941D-03 + MO Center= -1.0D+00, -4.8D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.937386 1 Li s 131 -15.494143 7 Li s - 73 -13.704381 5 Li s 98 6.062198 6 Li s - 10 -4.443999 1 Li s 102 -3.555169 6 Li s - 17 3.284208 1 Li pz 134 3.200384 7 Li pz - 132 -2.988305 7 Li px 76 -2.877644 5 Li pz + 14 32.315113 1 Li s 73 -17.121006 5 Li s + 131 -14.359989 7 Li s 98 4.561789 6 Li s + 10 -4.047269 1 Li s 15 3.817051 1 Li px + 74 3.302332 5 Li px 76 -3.220423 5 Li pz + 132 -2.973057 7 Li px 134 2.931941 7 Li pz - Vector 42 Occ=0.000000D+00 E=-6.740567D-04 - MO Center= -8.8D-02, -1.8D+00, -1.8D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.147548D-03 + MO Center= -1.5D-01, -2.2D+00, -3.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.289419 1 Li s 73 -2.510209 5 Li s - 131 -2.194424 7 Li s 16 1.306791 1 Li py - 104 0.803751 6 Li py 12 -0.793210 1 Li py - 150 -0.783280 8 H s 100 -0.739091 6 Li py - 98 0.691026 6 Li s 71 -0.665795 5 Li py + 14 4.672324 1 Li s 73 -4.050334 5 Li s + 131 -3.785956 7 Li s 102 3.072790 6 Li s + 10 -1.443088 1 Li s 98 1.333987 6 Li s + 16 1.254206 1 Li py 76 -0.949941 5 Li pz + 150 -0.919097 8 H s 132 -0.906832 7 Li px - Vector 43 Occ=0.000000D+00 E= 8.497092D-03 - MO Center= -7.9D-01, -1.1D+00, -1.0D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.345227D-03 + MO Center= 2.8D-01, 4.7D-01, 3.0D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.555871 1 Li s 102 -8.902498 6 Li s - 10 3.651737 1 Li s 98 2.754995 6 Li s - 33 -2.030108 2 H s 53 -1.955922 4 H s - 131 -1.882531 7 Li s 103 1.684245 6 Li px - 128 -1.485721 7 Li px 72 -1.458919 5 Li pz + 102 20.128073 6 Li s 14 -17.138648 1 Li s + 105 -3.624815 6 Li pz 103 -3.606124 6 Li px + 10 -2.892481 1 Li s 98 -2.305137 6 Li s + 33 2.191097 2 H s 53 2.061143 4 H s + 127 -1.988165 7 Li s 69 -1.733849 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.247474D-02 - MO Center= -6.4D-01, -1.8D+00, -7.9D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.138663D-02 + MO Center= -3.5D-01, -5.3D-01, -2.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.678475 5 Li s 71 -1.410562 5 Li py - 129 1.366263 7 Li py 131 -1.139673 7 Li s - 17 0.948622 1 Li pz 67 0.928304 5 Li py - 125 -0.919027 7 Li py 15 -0.878775 1 Li px - 75 0.853419 5 Li py 133 -0.782107 7 Li py + 102 17.633755 6 Li s 14 -14.499822 1 Li s + 98 3.851452 6 Li s 17 -3.505556 1 Li pz + 103 -3.319989 6 Li px 105 -2.948190 6 Li pz + 69 -2.875661 5 Li s 127 -2.686634 7 Li s + 15 -2.644308 1 Li px 72 -2.405865 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.307088D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276478D-02 + MO Center= -7.5D-01, -1.1D+00, -8.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.679711 7 Li s 73 15.919372 5 Li s - 15 -12.745457 1 Li px 17 12.439949 1 Li pz - 134 3.698201 7 Li pz 74 -3.657323 5 Li px - 105 -3.579639 6 Li pz 69 3.161202 5 Li s - 127 -3.157374 7 Li s 103 2.851053 6 Li px + 73 2.116309 5 Li s 131 -2.034216 7 Li s + 15 -1.722951 1 Li px 17 1.689507 1 Li pz + 71 1.447299 5 Li py 129 -1.451129 7 Li py + 133 0.999834 7 Li py 75 -0.974725 5 Li py + 67 -0.959949 5 Li py 125 0.947033 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.587077D-02 - MO Center= 3.3D-01, -3.1D-01, 2.3D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.369478D-02 + MO Center= -1.3D+00, -2.1D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.104136 1 Li s 102 -16.120885 6 Li s - 131 -12.095512 7 Li s 73 -11.710869 5 Li s - 17 4.185779 1 Li pz 15 4.048285 1 Li px - 98 -3.618683 6 Li s 103 3.418446 6 Li px - 69 3.368559 5 Li s 105 3.218808 6 Li pz + 131 -16.868201 7 Li s 73 16.430480 5 Li s + 17 12.926613 1 Li pz 15 -12.477136 1 Li px + 134 3.928080 7 Li pz 74 -3.793916 5 Li px + 103 3.266651 6 Li px 127 -3.269932 7 Li s + 69 3.131840 5 Li s 105 -3.112182 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.864459D-02 - MO Center= 1.7D-01, 1.1D+00, 1.3D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.816912D-02 + MO Center= 3.5D-01, -1.1D+00, 4.3D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.800255 6 Li s 73 -21.035104 5 Li s - 131 -18.315549 7 Li s 14 8.744227 1 Li s - 105 -4.752645 6 Li pz 103 -4.728536 6 Li px - 76 -4.322987 5 Li pz 132 -3.953068 7 Li px - 74 3.109285 5 Li px 134 2.718432 7 Li pz + 14 36.345068 1 Li s 131 -23.160529 7 Li s + 73 -22.353667 5 Li s 102 9.594771 6 Li s + 132 -5.212963 7 Li px 76 -5.096611 5 Li pz + 134 3.453841 7 Li pz 74 3.275927 5 Li px + 10 -3.207052 1 Li s 17 2.399533 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.192153D-02 - MO Center= -8.7D-01, -1.5D+00, -6.8D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.170696D-02 + MO Center= -5.4D-01, -1.1D+00, -6.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.329126 6 Li s 14 -31.139820 1 Li s - 98 -9.305107 6 Li s 10 6.226672 1 Li s - 103 -5.869584 6 Li px 105 -5.472486 6 Li pz - 15 -4.950978 1 Li px 17 -4.800393 1 Li pz - 131 -3.868099 7 Li s 104 -3.198332 6 Li py + 102 42.999918 6 Li s 14 -32.592193 1 Li s + 98 -8.411634 6 Li s 103 -7.065830 6 Li px + 105 -7.082005 6 Li pz 17 -5.733732 1 Li pz + 15 -5.701059 1 Li px 73 -5.590893 5 Li s + 10 5.521435 1 Li s 131 -5.233539 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.710352D-02 - MO Center= 1.1D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.580942D-02 + MO Center= 1.4D-01, -2.0D+00, 9.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.944364 6 Li s 73 -8.191454 5 Li s - 131 -6.749021 7 Li s 103 -2.365004 6 Li px - 105 -2.225801 6 Li pz 104 -1.999623 6 Li py - 76 -1.972143 5 Li pz 132 -1.886823 7 Li px - 101 -1.480314 6 Li pz 99 -1.400489 6 Li px + 102 14.508464 6 Li s 131 -5.160877 7 Li s + 73 -4.945452 5 Li s 14 -4.211219 1 Li s + 103 -2.208624 6 Li px 105 -2.141006 6 Li pz + 100 1.736196 6 Li py 98 -1.656218 6 Li s + 104 -1.524532 6 Li py 71 -1.383419 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.947383D-02 - MO Center= -5.4D-01, -1.5D+00, -3.8D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.012325D-02 + MO Center= -4.4D-01, -1.5D+00, -4.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.769113 7 Li s 73 24.532931 5 Li s - 17 9.455969 1 Li pz 15 -9.010149 1 Li px - 127 5.097950 7 Li s 69 -4.912543 5 Li s - 132 -4.137872 7 Li px 76 4.017817 5 Li pz - 134 3.159559 7 Li pz 105 3.136916 6 Li pz + 73 26.960455 5 Li s 131 -26.462890 7 Li s + 17 9.979251 1 Li pz 15 -9.864113 1 Li px + 127 5.274279 7 Li s 69 -5.243056 5 Li s + 76 4.363494 5 Li pz 132 -4.231413 7 Li px + 74 -3.287713 5 Li px 134 3.251355 7 Li pz - Vector 51 Occ=0.000000D+00 E= 3.162895D-02 - MO Center= -9.6D-01, -1.8D+00, -9.7D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.196956D-02 + MO Center= -9.9D-01, -1.6D+00, -9.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.749142 7 Li s 73 45.047211 5 Li s - 17 22.522800 1 Li pz 15 -22.089992 1 Li px - 134 8.790016 7 Li pz 74 -8.558774 5 Li px - 127 7.917643 7 Li s 69 -7.802136 5 Li s - 13 -6.554578 1 Li pz 11 6.334942 1 Li px + 73 47.086474 5 Li s 131 -46.782547 7 Li s + 17 23.089960 1 Li pz 15 -22.845154 1 Li px + 134 9.092594 7 Li pz 74 -9.015894 5 Li px + 69 -7.808918 5 Li s 127 7.727190 7 Li s + 13 -6.491741 1 Li pz 11 6.432675 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.111849D-02 - MO Center= -6.8D-01, -1.7D+00, -6.4D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.082525D-02 + MO Center= -6.7D-01, -1.5D+00, -6.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.353803 1 Li py 16 -2.093498 1 Li py - 8 -1.258730 1 Li py 100 -0.890856 6 Li py - 133 0.888949 7 Li py 75 0.872209 5 Li py - 129 -0.840638 7 Li py 71 -0.810155 5 Li py - 11 -0.657732 1 Li px 14 0.658738 1 Li s + 102 3.847430 6 Li s 12 -2.507236 1 Li py + 16 2.207970 1 Li py 131 -1.362269 7 Li s + 8 1.302257 1 Li py 14 -1.243857 1 Li s + 73 -1.188322 5 Li s 75 -1.008854 5 Li py + 133 -1.001579 7 Li py 100 0.963874 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.413231D-02 - MO Center= -1.7D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.449085D-02 + MO Center= -1.6D+00, -1.7D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.864907 1 Li s 131 -15.019673 7 Li s - 73 -12.931811 5 Li s 98 -5.084362 6 Li s - 10 -5.047769 1 Li s 134 3.705766 7 Li pz - 33 3.575338 2 H s 53 3.517770 4 H s - 74 3.304030 5 Li px 127 2.760780 7 Li s + 14 27.488765 1 Li s 73 -15.612328 5 Li s + 131 -15.080053 7 Li s 10 -5.075336 1 Li s + 98 -5.051401 6 Li s 33 3.868908 2 H s + 102 3.797836 6 Li s 74 3.776445 5 Li px + 134 3.703268 7 Li pz 53 3.641799 4 H s - Vector 54 Occ=0.000000D+00 E= 5.313724D-02 - MO Center= -2.9D-01, -1.5D+00, -1.3D-01, r^2= 1.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.342846D-02 + MO Center= -2.4D-01, -1.5D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.536140 2 H s 73 3.623360 5 Li s - 98 -2.874171 6 Li s 14 -2.575896 1 Li s - 10 2.272011 1 Li s 127 -2.221888 7 Li s - 53 1.578513 4 H s 102 -1.225279 6 Li s - 17 0.960787 1 Li pz 15 -0.883772 1 Li px + 33 1.448699 2 H s 14 -1.205194 1 Li s + 73 1.055992 5 Li s 98 -0.893758 6 Li s + 142 -0.802147 7 Li dxy 87 0.793567 5 Li dyz + 127 -0.781830 7 Li s 10 0.760626 1 Li s + 116 -0.597840 6 Li dyz 113 0.594234 6 Li dxy - Vector 55 Occ=0.000000D+00 E= 5.695270D-02 - MO Center= 2.5D-01, -1.1D+00, -2.9D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.635906D-02 + MO Center= -1.2D-01, -1.3D+00, 4.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.576715 4 H s 98 -9.545302 6 Li s - 10 8.080001 1 Li s 14 -7.822642 1 Li s - 33 7.318453 2 H s 131 6.349140 7 Li s - 69 -5.116611 5 Li s 73 4.570732 5 Li s - 127 -3.665683 7 Li s 102 -2.834369 6 Li s + 14 10.598535 1 Li s 98 9.239828 6 Li s + 33 -9.116739 2 H s 53 -8.444878 4 H s + 10 -8.167436 1 Li s 127 5.153660 7 Li s + 73 -5.077118 5 Li s 69 4.855596 5 Li s + 131 -3.739903 7 Li s 99 -2.523422 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.012174D-02 - MO Center= -4.9D-01, -1.3D+00, -2.8D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.047776D-02 + MO Center= -2.4D-01, -1.4D+00, -4.1D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.747005 2 H s 73 11.406309 5 Li s - 131 -11.368899 7 Li s 53 -10.907194 4 H s - 15 -6.917010 1 Li px 17 6.899151 1 Li pz - 127 -6.615384 7 Li s 69 6.018356 5 Li s - 128 -2.510711 7 Li px 72 2.371679 5 Li pz + 73 12.448625 5 Li s 131 -12.492549 7 Li s + 53 -11.543316 4 H s 33 11.468246 2 H s + 17 7.542639 1 Li pz 15 -7.323727 1 Li px + 69 6.553725 5 Li s 127 -6.237726 7 Li s + 72 2.565408 5 Li pz 128 -2.419686 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.063084D-02 - MO Center= -4.9D-01, -1.7D-02, -3.7D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.309363D-02 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.330245 2 H s 53 6.274496 4 H s - 10 -4.163389 1 Li s 14 2.688388 1 Li s - 127 -2.229780 7 Li s 69 -2.056593 5 Li s - 150 -1.978385 8 H s 43 1.937247 3 H s - 11 -1.879755 1 Li px 13 -1.808697 1 Li pz + 33 10.447397 2 H s 53 9.439751 4 H s + 102 6.857897 6 Li s 10 -4.720627 1 Li s + 127 -3.619056 7 Li s 131 -3.414338 7 Li s + 69 -3.059065 5 Li s 73 -2.914061 5 Li s + 98 -2.780220 6 Li s 11 -2.325427 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.655774D-02 - MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.826532D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.000874 6 Li s 33 8.352509 2 H s - 53 7.479217 4 H s 98 -4.087771 6 Li s - 73 -4.040070 5 Li s 131 -3.086550 7 Li s - 127 -2.981590 7 Li s 43 -2.396592 3 H s - 69 -2.293562 5 Li s 10 -2.045194 1 Li s + 102 5.504259 6 Li s 14 -3.126673 1 Li s + 150 -2.593690 8 H s 43 2.332520 3 H s + 33 -2.311216 2 H s 98 2.219175 6 Li s + 149 1.818176 8 H s 42 -1.742015 3 H s + 53 -1.714802 4 H s 73 -1.237301 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.411119D-02 - MO Center= -5.5D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.446034D-02 + MO Center= -5.0D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.149222 4 H s 33 6.698675 2 H s - 131 -5.926061 7 Li s 73 5.457589 5 Li s - 17 2.840503 1 Li pz 15 -2.774329 1 Li px - 68 1.537868 5 Li pz 65 1.512432 5 Li s - 97 -1.491017 6 Li pz 124 -1.469117 7 Li px + 53 -7.003832 4 H s 33 6.862171 2 H s + 73 5.818296 5 Li s 131 -5.527210 7 Li s + 15 -2.808464 1 Li px 17 2.770688 1 Li pz + 124 -1.566563 7 Li px 123 -1.534241 7 Li s + 68 1.494125 5 Li pz 97 -1.473665 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.181141D-02 - MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.201132D-02 + MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.029828 7 Li s 69 9.959018 5 Li s - 53 -7.775422 4 H s 33 6.847403 2 H s - 13 6.171170 1 Li pz 11 -6.076586 1 Li px - 73 -5.301219 5 Li s 131 5.237857 7 Li s - 130 3.000187 7 Li pz 70 -2.917244 5 Li px + 69 10.217810 5 Li s 127 -10.139604 7 Li s + 33 7.419763 2 H s 53 -7.346617 4 H s + 13 6.317974 1 Li pz 11 -6.171642 1 Li px + 73 -5.414670 5 Li s 131 5.423100 7 Li s + 130 3.060630 7 Li pz 70 -3.008217 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.582365D-02 - MO Center= 3.8D-02, 5.8D-01, 1.2D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.541472D-02 + MO Center= 2.3D-01, 1.7D+00, 2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.281626 6 Li s 150 -2.616302 8 H s - 33 -2.595944 2 H s 98 2.296565 6 Li s - 43 2.239810 3 H s 127 2.201487 7 Li s - 131 -1.906472 7 Li s 149 1.572064 8 H s - 10 -1.507023 1 Li s 42 -1.406054 3 H s + 102 8.623227 6 Li s 14 -6.556368 1 Li s + 150 -3.480223 8 H s 43 3.395964 3 H s + 149 1.936949 8 H s 42 -1.927047 3 H s + 98 1.921206 6 Li s 10 -1.641540 1 Li s + 103 -1.256027 6 Li px 131 -1.227602 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.007600D-01 - MO Center= -6.3D-01, -1.6D+00, -8.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007441D-01 + MO Center= -7.8D-01, -1.5D+00, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.804452 5 Li dxy 145 -0.765170 7 Li dyz - 28 0.389440 1 Li dyz 25 -0.366302 1 Li dxy - 102 -0.352517 6 Li s 86 0.310455 5 Li dyy - 85 -0.297925 5 Li dxz 116 -0.295512 6 Li dyz - 143 0.279765 7 Li dxz 144 -0.278895 7 Li dyy + 145 -0.971636 7 Li dyz 84 0.941387 5 Li dxy + 28 0.412080 1 Li dyz 25 -0.395968 1 Li dxy + 116 -0.296374 6 Li dyz 113 0.293956 6 Li dxy + 142 -0.239616 7 Li dxy 87 0.202703 5 Li dyz + 67 0.112888 5 Li py 125 -0.109217 7 Li py - Vector 63 Occ=0.000000D+00 E= 1.259761D-01 - MO Center= 8.8D-02, -1.2D+00, 1.4D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.251404D-01 + MO Center= 2.3D-01, -1.4D+00, -2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.910545 4 H s 33 -3.854645 2 H s - 10 3.615494 1 Li s 94 1.970002 6 Li s - 102 1.762263 6 Li s 14 -1.502541 1 Li s - 95 -1.472791 6 Li px 97 -1.424176 6 Li pz - 124 1.213412 7 Li px 68 1.181944 5 Li pz + 53 -3.945475 4 H s 33 -3.896792 2 H s + 10 3.874251 1 Li s 14 -2.030781 1 Li s + 94 1.958259 6 Li s 97 -1.556630 6 Li pz + 95 -1.538952 6 Li px 11 1.323179 1 Li px + 68 1.270479 5 Li pz 124 1.200034 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.336609D-01 - MO Center= -2.7D-01, -1.5D+00, -7.4D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.335970D-01 + MO Center= -7.9D-01, -1.5D+00, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.799196 2 H s 53 -3.738850 4 H s - 13 -2.721215 1 Li pz 11 2.481676 1 Li px - 69 -2.212487 5 Li s 127 2.172661 7 Li s - 130 -1.109744 7 Li pz 123 -1.077588 7 Li s - 70 1.067511 5 Li px 131 0.996441 7 Li s + 33 4.435410 2 H s 53 -4.163152 4 H s + 13 -2.698249 1 Li pz 11 2.576003 1 Li px + 127 2.270578 7 Li s 69 -2.186306 5 Li s + 130 -1.159380 7 Li pz 70 1.080511 5 Li px + 123 -1.048171 7 Li s 73 -1.027644 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.401686D-01 - MO Center= -1.1D+00, -1.7D+00, -4.8D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.405284D-01 + MO Center= -5.4D-01, -1.5D+00, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.075611 4 H s 33 3.622033 2 H s - 10 -2.209586 1 Li s 14 1.407506 1 Li s - 11 -1.156545 1 Li px 127 -1.110856 7 Li s - 98 -1.099417 6 Li s 94 -0.997475 6 Li s - 102 -0.832468 6 Li s 145 -0.831423 7 Li dyz + 33 3.915497 2 H s 53 3.645116 4 H s + 10 -2.203348 1 Li s 13 -1.163902 1 Li pz + 69 -1.038874 5 Li s 94 -1.010227 6 Li s + 98 -0.977899 6 Li s 102 -0.819866 6 Li s + 14 0.781728 1 Li s 11 -0.754566 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.440004D-01 - MO Center= -8.2D-01, -1.6D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.434755D-01 + MO Center= -6.8D-01, -1.4D+00, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.973242 6 Li s 73 -1.481816 5 Li s - 131 -1.399282 7 Li s 14 -0.956514 1 Li s - 33 -0.790835 2 H s 145 -0.772779 7 Li dyz - 53 -0.764031 4 H s 84 -0.755849 5 Li dxy - 98 0.688817 6 Li s 103 -0.617817 6 Li px + 102 2.824208 6 Li s 131 -1.265866 7 Li s + 73 -1.226504 5 Li s 84 -1.043711 5 Li dxy + 145 -1.008966 7 Li dyz 33 -0.490329 2 H s + 103 -0.483809 6 Li px 105 -0.470121 6 Li pz + 53 -0.458638 4 H s 25 0.455038 1 Li dxy - Vector 67 Occ=0.000000D+00 E= 1.670994D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668650D-01 + MO Center= -3.8D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.583405 6 Li s 73 -0.973395 5 Li s - 131 -0.955256 7 Li s 87 -0.922146 5 Li dyz - 142 -0.887298 7 Li dxy 145 0.770535 7 Li dyz - 84 0.743463 5 Li dxy 14 -0.527583 1 Li s - 43 -0.441015 3 H s 116 -0.435381 6 Li dyz + 102 1.978056 6 Li s 131 -1.220182 7 Li s + 73 -1.196571 5 Li s 87 -1.012652 5 Li dyz + 142 -0.940068 7 Li dxy 145 0.802491 7 Li dyz + 84 0.764415 5 Li dxy 14 0.595161 1 Li s + 116 -0.547876 6 Li dyz 113 -0.490445 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.833460D-01 - MO Center= 2.1D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.828091D-01 + MO Center= 2.7D-01, -1.3D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.068674 6 Li dxy 116 -1.068564 6 Li dyz - 142 0.700354 7 Li dxy 87 -0.665590 5 Li dyz - 112 -0.312436 6 Li dxx 144 0.277081 7 Li dyy - 117 0.275227 6 Li dzz 85 0.271805 5 Li dxz - 86 -0.265155 5 Li dyy 143 -0.263830 7 Li dxz + 113 1.148244 6 Li dxy 116 -1.129625 6 Li dyz + 142 0.878941 7 Li dxy 87 -0.795199 5 Li dyz + 84 -0.298998 5 Li dxy 25 -0.257082 1 Li dxy + 145 0.246371 7 Li dyz 28 0.225987 1 Li dyz + 129 0.165434 7 Li py 71 -0.139886 5 Li py - Vector 69 Occ=0.000000D+00 E= 1.982338D-01 - MO Center= -2.2D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.982277D-01 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.360909 6 Li s 53 -2.358165 4 H s - 33 -2.211119 2 H s 69 -1.570121 5 Li s - 102 -1.499443 6 Li s 127 -1.474681 7 Li s - 99 -1.333825 6 Li px 101 -1.334663 6 Li pz - 14 1.243370 1 Li s 85 1.155563 5 Li dxz + 98 4.820040 6 Li s 33 -3.013666 2 H s + 53 -2.890225 4 H s 14 1.964435 1 Li s + 102 -1.710510 6 Li s 99 -1.477539 6 Li px + 101 -1.454330 6 Li pz 127 -1.421715 7 Li s + 69 -1.352887 5 Li s 85 1.119138 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.144497D-01 - MO Center= -2.4D-01, -1.4D+00, -3.0D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.138371D-01 + MO Center= -1.3D-01, -1.3D+00, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.252509 4 H s 33 12.171955 2 H s - 98 -9.220189 6 Li s 14 -5.662391 1 Li s - 94 -3.922620 6 Li s 127 -3.472600 7 Li s - 69 -3.343042 5 Li s 6 -2.830012 1 Li s - 65 -2.558906 5 Li s 123 -2.549445 7 Li s + 33 12.986342 2 H s 53 11.506409 4 H s + 98 -9.797549 6 Li s 94 -4.243763 6 Li s + 14 -3.796336 1 Li s 102 3.649202 6 Li s + 127 -3.502991 7 Li s 69 -3.006109 5 Li s + 123 -2.824545 7 Li s 32 2.797498 2 H s - Vector 71 Occ=0.000000D+00 E= 2.244825D-01 - MO Center= 3.7D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.220566D-01 + MO Center= 2.8D-01, -1.3D+00, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.163817 6 Li s 14 -4.305016 1 Li s - 53 -3.585942 4 H s 33 -3.493459 2 H s - 131 2.218596 7 Li s 73 1.969790 5 Li s - 52 -1.656179 4 H s 32 -1.594196 2 H s - 94 1.347672 6 Li s 101 -1.321176 6 Li pz + 14 5.079853 1 Li s 98 -2.981233 6 Li s + 131 -2.258951 7 Li s 73 -2.014533 5 Li s + 69 1.948127 5 Li s 127 1.684371 7 Li s + 32 1.307896 2 H s 115 1.273976 6 Li dyy + 10 -1.135549 1 Li s 72 1.132329 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.345411D-01 - MO Center= -3.3D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348084D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.407097 7 Li s 73 6.065161 5 Li s - 17 4.589081 1 Li pz 15 -4.505897 1 Li px - 127 -2.887357 7 Li s 69 2.869745 5 Li s - 53 -2.535446 4 H s 33 2.268841 2 H s - 32 1.574877 2 H s 52 -1.557420 4 H s + 73 6.467662 5 Li s 131 -6.248564 7 Li s + 17 4.652921 1 Li pz 15 -4.578603 1 Li px + 69 2.886575 5 Li s 127 -2.873696 7 Li s + 53 -2.609887 4 H s 33 2.150683 2 H s + 52 -1.678693 4 H s 74 -1.540060 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.457077D-01 - MO Center= -9.5D-01, -1.7D+00, -9.3D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.464982D-01 + MO Center= -1.0D+00, -1.5D+00, -8.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.642731 2 H s 53 -6.470690 4 H s - 131 5.268208 7 Li s 73 -5.049495 5 Li s - 127 -2.731522 7 Li s 69 2.698230 5 Li s - 17 -2.136956 1 Li pz 15 2.007687 1 Li px - 52 -1.994880 4 H s 32 1.842790 2 H s + 53 -6.773262 4 H s 33 6.311155 2 H s + 131 5.323249 7 Li s 73 -5.245602 5 Li s + 69 2.718640 5 Li s 127 -2.714314 7 Li s + 15 2.154462 1 Li px 17 -2.125125 1 Li pz + 32 2.003880 2 H s 52 -1.788038 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540958D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.520307D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.558093 6 Li s 14 -1.205052 1 Li s - 25 -1.108738 1 Li dxy 116 -1.102895 6 Li dyz - 113 -1.094800 6 Li dxy 28 -1.046026 1 Li dyz - 98 0.817292 6 Li s 26 0.807856 1 Li dxz - 27 -0.789044 1 Li dyy 115 -0.748590 6 Li dyy + 102 2.105210 6 Li s 25 -1.539269 1 Li dxy + 28 -1.527927 1 Li dyz 113 -1.398893 6 Li dxy + 116 -1.388106 6 Li dyz 73 -0.959608 5 Li s + 131 -0.783968 7 Li s 8 -0.724606 1 Li py + 96 0.642131 6 Li py 103 -0.359369 6 Li px - Vector 75 Occ=0.000000D+00 E= 2.764823D-01 - MO Center= -2.8D-01, -1.2D+00, 6.6D-02, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.752449D-01 + MO Center= 8.9D-03, -1.3D+00, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -6.353230 2 H s 14 5.829139 1 Li s - 32 -5.683449 2 H s 94 5.271266 6 Li s - 52 -4.018818 4 H s 95 -3.839984 6 Li px - 53 -3.610522 4 H s 124 3.564951 7 Li px - 102 -3.414795 6 Li s 123 3.370904 7 Li s + 14 6.984535 1 Li s 94 5.400441 6 Li s + 32 -5.267583 2 H s 33 -5.180190 2 H s + 102 -4.196902 6 Li s 52 -4.013264 4 H s + 95 -3.998518 6 Li px 53 -3.508482 4 H s + 97 -3.340939 6 Li pz 124 3.337907 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.779992D-01 - MO Center= -9.6D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.786166D-01 + MO Center= -9.9D-01, -1.5D+00, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.019116 4 H s 52 1.480056 4 H s - 28 -1.337615 1 Li dyz 25 1.303913 1 Li dxy - 84 0.949588 5 Li dxy 145 -0.938794 7 Li dyz - 97 0.904791 6 Li pz 87 -0.850257 5 Li dyz - 68 -0.808372 5 Li pz 65 -0.786281 5 Li s + 28 -1.571564 1 Li dyz 25 1.554171 1 Li dxy + 84 1.056765 5 Li dxy 145 -1.060230 7 Li dyz + 87 -0.724512 5 Li dyz 142 0.689626 7 Li dxy + 53 0.610151 4 H s 33 -0.509298 2 H s + 52 0.403541 4 H s 32 -0.326772 2 H s - Vector 77 Occ=0.000000D+00 E= 2.809581D-01 - MO Center= -6.4D-01, -1.6D+00, -9.7D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.809397D-01 + MO Center= -7.3D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.418848 4 H s 33 -8.410219 2 H s - 52 6.211270 4 H s 32 -5.197732 2 H s - 97 3.512460 6 Li pz 69 -3.414679 5 Li s - 68 -3.331631 5 Li pz 95 -3.008103 6 Li px - 127 2.954517 7 Li s 65 -2.926828 5 Li s + 53 -9.376252 4 H s 33 8.962272 2 H s + 52 -6.114879 4 H s 32 5.581669 2 H s + 97 -3.830930 6 Li pz 69 3.499870 5 Li s + 68 3.387275 5 Li pz 127 -3.136901 7 Li s + 124 -2.946261 7 Li px 95 2.860371 6 Li px - Vector 78 Occ=0.000000D+00 E= 2.999856D-01 - MO Center= -4.9D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.974839D-01 + MO Center= -4.0D-01, -1.3D+00, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.689679 1 Li s 102 -11.614916 6 Li s - 10 -5.623367 1 Li s 6 -4.800442 1 Li s - 9 -3.868410 1 Li pz 7 -3.635507 1 Li px - 97 -3.091968 6 Li pz 94 2.966451 6 Li s - 33 2.950945 2 H s 95 -2.822088 6 Li px + 14 15.614405 1 Li s 102 -11.491922 6 Li s + 10 -5.606157 1 Li s 6 -4.849843 1 Li s + 7 -4.031490 1 Li px 9 -3.767037 1 Li pz + 53 3.741710 4 H s 33 3.100684 2 H s + 95 -2.885409 6 Li px 114 2.867404 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.126133D-01 - MO Center= -5.8D-01, -1.6D+00, -6.6D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.125942D-01 + MO Center= -5.8D-01, -1.5D+00, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.956929 4 H s 33 6.855246 2 H s - 69 6.090600 5 Li s 127 -6.081220 7 Li s - 73 -5.408310 5 Li s 131 5.173655 7 Li s - 65 3.691027 5 Li s 123 -3.613574 7 Li s - 32 3.452460 2 H s 52 -3.437561 4 H s + 53 -6.958505 4 H s 33 6.667473 2 H s + 69 6.158108 5 Li s 127 -5.978888 7 Li s + 131 5.306737 7 Li s 73 -5.162167 5 Li s + 65 3.723096 5 Li s 123 -3.567531 7 Li s + 52 -3.479593 4 H s 32 3.266057 2 H s - Vector 80 Occ=0.000000D+00 E= 3.315692D-01 - MO Center= -4.1D-01, -7.8D-01, -3.3D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.293410D-01 + MO Center= -3.9D-01, -5.7D-01, -4.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.712880 1 Li s 131 -6.580391 7 Li s - 73 -6.218055 5 Li s 10 -2.670911 1 Li s - 123 2.556470 7 Li s 65 2.458976 5 Li s - 26 1.997535 1 Li dxz 69 1.865402 5 Li s - 127 1.831350 7 Li s 102 1.667633 6 Li s + 14 11.291829 1 Li s 73 -6.593605 5 Li s + 131 -6.506742 7 Li s 10 -2.881877 1 Li s + 65 2.616568 5 Li s 123 2.493506 7 Li s + 69 1.989637 5 Li s 26 1.961812 1 Li dxz + 127 1.840026 7 Li s 68 1.650136 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.615346D-01 - MO Center= -2.1D-01, -7.5D-01, -4.6D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.582218D-01 + MO Center= 1.7D-01, 1.0D+00, 3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.758610 6 Li s 14 -6.507716 1 Li s - 53 6.294939 4 H s 33 4.255633 2 H s - 98 -3.014007 6 Li s 73 -2.398721 5 Li s - 69 -2.178004 5 Li s 127 -2.038530 7 Li s - 6 1.898554 1 Li s 17 -1.543568 1 Li pz + 102 10.208331 6 Li s 131 -4.956468 7 Li s + 73 -3.861808 5 Li s 33 3.086379 2 H s + 53 2.805385 4 H s 98 -2.730233 6 Li s + 103 -1.773866 6 Li px 105 -1.685502 6 Li pz + 94 -1.616955 6 Li s 95 1.349892 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.620716D-01 - MO Center= -1.7D-01, -8.2D-01, -6.0D-01, r^2= 2.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.619630D-01 + MO Center= -3.8D-01, -1.4D+00, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.503947 6 Li s 73 -3.125192 5 Li s - 53 1.489268 4 H s 131 -1.094910 7 Li s - 98 -1.037796 6 Li s 14 -1.000011 1 Li s - 105 -0.912544 6 Li pz 67 0.895385 5 Li py - 125 0.860085 7 Li py 103 -0.829291 6 Li px + 14 6.348113 1 Li s 33 -5.430584 2 H s + 73 -4.028917 5 Li s 53 -3.764089 4 H s + 127 2.308678 7 Li s 6 -2.238714 1 Li s + 69 2.129667 5 Li s 98 2.029583 6 Li s + 10 -1.913163 1 Li s 102 -1.605351 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.628019D-01 - MO Center= 1.7D-01, 1.5D+00, 5.3D-01, r^2= 2.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.641153D-01 + MO Center= -9.6D-02, 1.9D-01, -9.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.374558 7 Li s 102 11.547695 6 Li s - 33 4.323589 2 H s 15 -3.587382 1 Li px - 53 -3.573889 4 H s 17 2.426504 1 Li pz - 103 -2.145260 6 Li px 95 2.035157 6 Li px - 132 -1.973308 7 Li px 52 -1.873690 4 H s + 102 7.408062 6 Li s 73 -6.137607 5 Li s + 53 2.698580 4 H s 17 -1.556489 1 Li pz + 105 -1.328435 6 Li pz 98 -1.263895 6 Li s + 97 1.239645 6 Li pz 10 -1.213519 1 Li s + 76 -1.135096 5 Li pz 103 -1.087889 6 Li px - Vector 84 Occ=0.000000D+00 E= 3.644995D-01 - MO Center= -1.9D-02, -6.6D-01, -2.6D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.643154D-01 + MO Center= -3.7D-01, -1.4D+00, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.081069 5 Li s 131 -8.167295 7 Li s - 33 7.170420 2 H s 53 -5.977864 4 H s - 102 -5.345436 6 Li s 17 5.284347 1 Li pz - 15 -4.729774 1 Li px 32 2.848685 2 H s - 52 -2.571141 4 H s 97 -2.437433 6 Li pz + 131 13.988699 7 Li s 73 -12.165560 5 Li s + 53 7.853641 4 H s 33 -7.321101 2 H s + 17 -5.914133 1 Li pz 15 5.806086 1 Li px + 32 -3.166248 2 H s 52 3.134249 4 H s + 95 -2.554267 6 Li px 97 2.465234 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.714784D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.715759D-01 + MO Center= -5.6D-01, -1.4D+00, -7.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.622456 1 Li s 10 2.434436 1 Li s - 94 -2.394282 6 Li s 102 -2.226466 6 Li s - 98 -2.003212 6 Li s 33 1.417678 2 H s - 127 -1.200414 7 Li s 6 1.185819 1 Li s - 29 -1.010422 1 Li dzz 53 1.003832 4 H s + 14 3.542768 1 Li s 94 -2.504482 6 Li s + 10 2.400315 1 Li s 98 -2.243243 6 Li s + 53 1.828885 4 H s 73 -1.661753 5 Li s + 6 1.212460 1 Li s 69 -1.189526 5 Li s + 102 -1.112961 6 Li s 127 -1.096625 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.732054D-01 - MO Center= -9.5D-01, -1.6D+00, -6.0D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731164D-01 + MO Center= -6.6D-01, -1.5D+00, -8.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.207739 7 Li py 67 1.114536 5 Li py - 121 0.864406 7 Li py 63 -0.794783 5 Li py - 129 0.740686 7 Li py 71 -0.677266 5 Li py - 28 0.534406 1 Li dyz 25 -0.530039 1 Li dxy - 126 0.327703 7 Li pz 68 -0.319773 5 Li pz + 67 1.268112 5 Li py 125 -1.211468 7 Li py + 63 -0.906338 5 Li py 121 0.861208 7 Li py + 71 -0.774658 5 Li py 129 0.734978 7 Li py + 25 -0.570292 1 Li dxy 28 0.573101 1 Li dyz + 75 0.293671 5 Li py 145 0.294414 7 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.864354D-01 - MO Center= -3.0D-02, -1.5D+00, -1.1D+00, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.861514D-01 + MO Center= -2.6D-01, -1.5D+00, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.483712 2 H s 102 -3.399965 6 Li s - 131 1.978083 7 Li s 53 1.896768 4 H s - 94 1.870055 6 Li s 112 -1.657259 6 Li dxx - 73 1.561140 5 Li s 115 -1.566764 6 Li dyy - 117 -1.340153 6 Li dzz 13 -1.189542 1 Li pz + 102 4.206665 6 Li s 33 -2.969307 2 H s + 53 -2.322158 4 H s 73 -2.187720 5 Li s + 94 -2.007090 6 Li s 131 -1.906287 7 Li s + 112 1.672898 6 Li dxx 115 1.675775 6 Li dyy + 117 1.527235 6 Li dzz 69 1.306043 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.891268D-01 - MO Center= -5.9D-01, -1.2D+00, 5.4D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.891963D-01 + MO Center= -2.6D-01, -1.4D+00, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.272263 4 H s 33 -2.023331 2 H s - 11 -1.123427 1 Li px 102 -1.091332 6 Li s - 117 -0.905346 6 Li dzz 126 -0.750381 7 Li pz - 31 -0.693170 2 H s 99 -0.671970 6 Li px - 51 0.648714 4 H s 141 0.633929 7 Li dxx + 33 2.862119 2 H s 53 -2.646891 4 H s + 11 1.006895 1 Li px 13 -0.769059 1 Li pz + 31 0.730000 2 H s 117 0.723349 6 Li dzz + 99 0.718333 6 Li px 141 -0.720173 7 Li dxx + 126 0.687205 7 Li pz 51 -0.648805 4 H s - Vector 89 Occ=0.000000D+00 E= 3.932269D-01 - MO Center= 6.4D-01, -7.3D-01, 6.6D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.923136D-01 + MO Center= 7.2D-01, -7.0D-01, 7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.450335 6 Li py 92 -1.113893 6 Li py - 102 -1.096545 6 Li s 100 -1.021396 6 Li py - 73 0.588881 5 Li s 104 0.555355 6 Li py - 97 -0.487344 6 Li pz 131 0.473676 7 Li s - 8 -0.445879 1 Li py 95 -0.441073 6 Li px + 96 1.503068 6 Li py 102 1.287295 6 Li s + 92 -1.140116 6 Li py 100 -1.048306 6 Li py + 104 0.565819 6 Li py 131 -0.548599 7 Li s + 42 0.524314 3 H s 73 -0.516334 5 Li s + 8 -0.503566 1 Li py 43 -0.390717 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126327D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.126302D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.646524 1 Li py 12 -1.227557 1 Li py - 4 -1.191453 1 Li py 16 0.776416 1 Li py - 9 -0.457657 1 Li pz 7 -0.437646 1 Li px - 133 -0.394641 7 Li py 75 -0.389531 5 Li py - 102 0.379273 6 Li s 129 0.371190 7 Li py + 8 1.747422 1 Li py 12 -1.296983 1 Li py + 102 1.282583 6 Li s 4 -1.232359 1 Li py + 33 1.105838 2 H s 53 1.037440 4 H s + 16 0.820283 1 Li py 98 -0.567779 6 Li s + 95 0.486946 6 Li px 73 -0.474184 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.153292D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.147785D-01 + MO Center= -1.6D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.968532 4 H s 33 5.555402 2 H s - 98 -3.448529 6 Li s 97 2.771461 6 Li pz - 95 2.590061 6 Li px 68 -2.225997 5 Li pz - 88 -2.149855 5 Li dzz 124 -2.117776 7 Li px - 141 -2.080387 7 Li dxx 52 2.027531 4 H s + 33 5.876497 2 H s 53 5.552057 4 H s + 98 -3.390030 6 Li s 95 2.866975 6 Li px + 97 2.643073 6 Li pz 124 -2.324686 7 Li px + 68 -2.270154 5 Li pz 141 -2.245337 7 Li dxx + 88 -2.229784 5 Li dzz 14 2.203327 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.253117D-01 - MO Center= -2.8D-01, -1.2D+00, -1.1D-01, r^2= 1.4D+01 + Vector 92 Occ=0.000000D+00 E= 4.256584D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.814861 2 H s 53 -4.766988 4 H s - 95 3.073895 6 Li px 97 -3.041140 6 Li pz - 32 2.944391 2 H s 52 -2.555646 4 H s - 73 -2.355785 5 Li s 127 -2.302128 7 Li s - 69 2.157503 5 Li s 131 2.105302 7 Li s + 53 -5.452175 4 H s 33 5.099865 2 H s + 97 -3.194943 6 Li pz 95 2.932497 6 Li px + 52 -2.785522 4 H s 32 2.696820 2 H s + 131 2.353618 7 Li s 69 2.333637 5 Li s + 73 -2.269278 5 Li s 127 -2.208050 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.441577D-01 - MO Center= -6.1D-01, -1.1D+00, -5.7D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446380D-01 + MO Center= -6.5D-01, -1.4D+00, -7.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.155083 4 H s 26 -5.186868 1 Li dxz - 33 5.177060 2 H s 98 -4.049437 6 Li s - 68 -3.016266 5 Li pz 124 -2.898148 7 Li px - 52 2.570333 4 H s 88 -2.512859 5 Li dzz - 7 -2.463910 1 Li px 141 -2.446881 7 Li dxx + 53 -5.801643 4 H s 26 5.689637 1 Li dxz + 33 -5.657561 2 H s 98 4.434361 6 Li s + 68 3.072639 5 Li pz 124 2.917357 7 Li px + 9 2.564078 1 Li pz 88 2.557100 5 Li dzz + 7 2.481859 1 Li px 83 2.476501 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.593373D-01 - MO Center= 7.5D-01, 3.8D+00, 7.6D-01, r^2= 6.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.617832D-01 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.345484 2 H s 9 -1.338464 1 Li pz - 7 1.238668 1 Li px 52 -1.142419 4 H s - 33 0.962300 2 H s 13 0.824753 1 Li pz - 11 -0.809034 1 Li px 127 -0.669405 7 Li s - 131 -0.601884 7 Li s 73 0.548899 5 Li s + 52 -2.440100 4 H s 32 2.395540 2 H s + 9 -2.272932 1 Li pz 7 2.137007 1 Li px + 127 -1.896432 7 Li s 69 1.886934 5 Li s + 13 1.740882 1 Li pz 11 -1.709167 1 Li px + 33 1.662786 2 H s 53 -1.546424 4 H s - Vector 95 Occ=0.000000D+00 E= 4.699669D-01 - MO Center= -7.7D-01, -1.2D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.711155D-01 + MO Center= -4.9D-01, 6.1D-02, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.109137 7 Li s 73 6.928643 5 Li s - 33 -5.461900 2 H s 127 5.298972 7 Li s - 32 -5.212693 2 H s 69 -4.969372 5 Li s - 52 4.922457 4 H s 53 4.750135 4 H s - 7 -4.087166 1 Li px 9 3.957278 1 Li pz + 73 7.132384 5 Li s 131 -7.054848 7 Li s + 33 -5.134981 2 H s 53 4.903542 4 H s + 69 -4.917598 5 Li s 127 4.899273 7 Li s + 52 4.666076 4 H s 32 -4.636839 2 H s + 9 3.794008 1 Li pz 7 -3.528781 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.874665D-01 - MO Center= -4.4D-01, -5.8D-01, -3.8D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.916660D-01 + MO Center= -6.1D-01, -1.4D+00, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.463619 1 Li dzz 24 3.295397 1 Li dxx - 9 2.657779 1 Li pz 97 2.628362 6 Li pz - 95 2.179013 6 Li px 7 2.007505 1 Li px - 6 -1.976502 1 Li s 117 -1.984021 6 Li dzz - 102 1.889294 6 Li s 112 -1.823325 6 Li dxx + 24 3.685698 1 Li dxx 29 3.684732 1 Li dzz + 7 2.974735 1 Li px 9 2.817640 1 Li pz + 95 2.796327 6 Li px 97 2.570272 6 Li pz + 102 2.310829 6 Li s 112 -2.298897 6 Li dxx + 117 -2.186582 6 Li dzz 114 -2.087431 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.065206D-01 - MO Center= 5.8D-01, 2.5D+00, 6.1D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.960654D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.472073 6 Li s 33 -4.742341 2 H s - 53 -4.759470 4 H s 94 2.295490 6 Li s - 99 -1.788455 6 Li px 10 -1.743981 1 Li s - 101 -1.743260 6 Li pz 124 1.528781 7 Li px - 68 1.485842 5 Li pz 141 1.397229 7 Li dxx + 98 4.424779 6 Li s 33 -3.307243 2 H s + 53 -3.278435 4 H s 94 1.782934 6 Li s + 14 1.253564 1 Li s 99 -1.214228 6 Li px + 101 -1.199700 6 Li pz 102 -1.106281 6 Li s + 6 1.099733 1 Li s 124 0.997592 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.232765D-01 + MO Center= -3.6D-01, -1.4D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.769979 5 Li s 131 -3.755295 7 Li s + 124 2.529612 7 Li px 65 2.445727 5 Li s + 141 2.420013 7 Li dxx 68 -2.402896 5 Li pz + 88 -2.384351 5 Li dzz 123 -2.239155 7 Li s + 9 -2.096460 1 Li pz 7 2.053745 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.309569D-01 + MO Center= 3.1D-01, 8.7D-01, 3.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.278118 4 H s 33 7.164661 2 H s + 98 -5.539355 6 Li s 52 4.555380 4 H s + 32 4.385894 2 H s 112 -2.768894 6 Li dxx + 117 -2.769873 6 Li dzz 97 2.598023 6 Li pz + 95 2.577803 6 Li px 29 -2.275749 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.353889D-01 + MO Center= 5.2D-01, 2.6D+00, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.996704 6 Li s 53 4.982788 4 H s + 33 4.951739 2 H s 14 -4.243765 1 Li s + 52 3.412197 4 H s 32 3.314486 2 H s + 149 3.156602 8 H s 42 -2.963545 3 H s + 98 -2.781721 6 Li s 150 -2.532248 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.137730D-01 + MO Center= 1.9D-01, -1.4D+00, -3.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.524543 4 H s 32 8.991320 2 H s + 97 -3.852053 6 Li pz 95 3.556458 6 Li px + 33 3.403051 2 H s 65 3.314323 5 Li s + 53 -3.225448 4 H s 123 -3.236249 7 Li s + 68 3.200286 5 Li pz 124 -2.878259 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.320435D-01 + MO Center= -6.9D-02, -1.4D+00, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.832375 2 H s 52 7.838215 4 H s + 94 -5.912638 6 Li s 124 -3.643346 7 Li px + 68 -3.414224 5 Li pz 33 3.324167 2 H s + 6 -3.250446 1 Li s 95 3.196112 6 Li px + 123 -2.997481 7 Li s 97 2.877123 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615924D-01 + MO Center= -4.7D-02, -1.4D+00, -4.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.834167 2 H py 58 -0.810771 4 H py + 113 0.433252 6 Li dxy 116 -0.431014 6 Li dyz + 142 -0.365559 7 Li dxy 87 0.348878 5 Li dyz + 28 -0.289345 1 Li dyz 25 0.277080 1 Li dxy + 32 0.194107 2 H s 136 0.152295 7 Li dxy + + Vector 104 Occ=0.000000D+00 E= 6.948050D-01 + MO Center= 5.7D-03, -1.3D+00, -6.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.848342 4 H py 38 0.827234 2 H py + 102 0.521354 6 Li s 87 -0.465685 5 Li dyz + 142 -0.455194 7 Li dxy 98 0.424880 6 Li s + 96 -0.395785 6 Li py 53 -0.388364 4 H s + 14 -0.384065 1 Li s 116 0.379350 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.576712D-01 + MO Center= -4.2D-01, -1.4D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.302544 2 H s 52 -2.976389 4 H s + 9 -1.717789 1 Li pz 7 1.684381 1 Li px + 24 1.422800 1 Li dxx 29 -1.349893 1 Li dzz + 95 1.084667 6 Li px 33 1.059781 2 H s + 97 -0.953519 6 Li pz 57 0.865027 4 H px + + Vector 106 Occ=0.000000D+00 E= 8.022404D-01 + MO Center= 1.8D-01, -1.4D+00, 7.4D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.182627 2 H s 32 1.061432 2 H s + 95 1.065453 6 Li px 97 -1.049453 6 Li pz + 53 -1.042825 4 H s 117 1.037178 6 Li dzz + 112 -1.028418 6 Li dxx 52 -0.974036 4 H s + 65 -0.949686 5 Li s 123 0.838979 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.176382D-01 + MO Center= -2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.411601 4 H s 32 2.350245 2 H s + 6 -2.157899 1 Li s 33 -1.778523 2 H s + 53 -1.711178 4 H s 102 -1.652430 6 Li s + 98 1.579492 6 Li s 14 1.399276 1 Li s + 7 -1.256738 1 Li px 9 -1.199927 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.306912D-01 + MO Center= 7.8D-01, 4.4D+00, 7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.356559 6 Li s 98 -1.394748 6 Li s + 53 1.183479 4 H s 33 1.174821 2 H s + 131 -0.958463 7 Li s 73 -0.891706 5 Li s + 148 -0.744297 8 H s 41 -0.729780 3 H s + 42 0.671852 3 H s 47 0.643822 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.527036D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845430 3 H px 49 -0.847685 3 H pz + 154 -0.845672 8 H px 156 0.847660 8 H pz + 33 0.314063 2 H s 53 -0.291870 4 H s + 32 0.272438 2 H s 52 -0.259591 4 H s + 73 -0.157639 5 Li s 95 0.155591 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.534045D-01 + MO Center= 8.1D-01, 4.5D+00, 8.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.178329 3 H py 155 -1.180613 8 H py + 102 -0.462645 6 Li s 94 -0.410240 6 Li s + 73 0.337694 5 Li s 131 0.339113 7 Li s + 32 0.287043 2 H s 52 0.279965 4 H s + 14 -0.221449 1 Li s 10 0.167490 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.765259D-01 + MO Center= -2.0D-01, -1.3D+00, -1.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.909035 7 Li s 65 1.809959 5 Li s + 127 1.139354 7 Li s 53 -1.057188 4 H s + 33 -1.047022 2 H s 69 1.051459 5 Li s + 98 -0.981849 6 Li s 94 -0.941482 6 Li s + 115 0.934410 6 Li dyy 144 -0.756348 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.067975D+00 + MO Center= -6.6D-01, -1.5D+00, -5.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.958386 7 Li dyz 78 0.942687 5 Li dxy + 136 -0.891668 7 Li dxy 81 0.867123 5 Li dyz + 145 0.428806 7 Li dyz 84 -0.418352 5 Li dxy + 142 0.347944 7 Li dxy 87 -0.338664 5 Li dyz + 110 -0.314464 6 Li dyz 107 0.301838 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.073903D+00 + MO Center= -6.4D-01, -1.5D+00, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.022994 5 Li dxy 139 1.017497 7 Li dyz + 81 0.846711 5 Li dyz 136 0.822798 7 Li dxy + 102 0.723839 6 Li s 84 -0.475213 5 Li dxy + 145 -0.476704 7 Li dyz 87 -0.340408 5 Li dyz + 14 -0.334008 1 Li s 142 -0.330241 7 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.080410D+00 + MO Center= -9.2D-01, -1.5D+00, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.852633 1 Li s 138 -0.681133 7 Li dyy + 80 -0.623188 5 Li dyy 140 0.599524 7 Li dzz + 14 -0.583735 1 Li s 77 0.573170 5 Li dxx + 137 0.534068 7 Li dxz 73 0.523614 5 Li s + 53 0.501657 4 H s 79 0.458780 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084539D+00 + MO Center= -5.3D-01, -1.5D+00, -9.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.905300 5 Li s 131 -1.906651 7 Li s + 17 0.879379 1 Li pz 33 -0.879113 2 H s + 15 -0.864045 1 Li px 79 -0.741525 5 Li dxz + 137 0.699457 7 Li dxz 80 0.676933 5 Li dyy + 138 -0.631676 7 Li dyy 53 0.611944 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.095898D+00 + MO Center= -2.9D-01, -1.5D+00, -8.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.037457 5 Li dxy 81 -0.932084 5 Li dyz + 139 -0.909858 7 Li dyz 136 0.821879 7 Li dxy + 84 -0.580420 5 Li dxy 145 0.510189 7 Li dyz + 87 0.447917 5 Li dyz 110 0.424551 6 Li dyz + 142 -0.387689 7 Li dxy 107 -0.362985 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098581D+00 + MO Center= -8.8D-01, -1.5D+00, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.036584 7 Li dxy 139 -0.972568 7 Li dyz + 81 0.922969 5 Li dyz 78 -0.844110 5 Li dxy + 145 0.516741 7 Li dyz 142 -0.498655 7 Li dxy + 84 0.444961 5 Li dxy 87 -0.447166 5 Li dyz + 107 -0.350264 6 Li dxy 110 -0.313292 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.112930D+00 + MO Center= -7.6D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.108311 1 Li s 14 -3.784368 1 Li s + 10 2.203881 1 Li s 27 -1.379534 1 Li dyy + 131 1.377704 7 Li s 123 -1.339477 7 Li s + 73 1.328461 5 Li s 65 -1.107874 5 Li s + 137 -1.085706 7 Li dxz 79 -1.077751 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.121783D+00 + MO Center= 5.9D-01, -1.3D+00, 7.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.498479 6 Li s 53 -2.993818 4 H s + 65 2.743779 5 Li s 98 2.214210 6 Li s + 102 -1.878335 6 Li s 123 1.860391 7 Li s + 33 -1.844401 2 H s 52 -1.523078 4 H s + 115 -1.330084 6 Li dyy 6 -1.099474 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125079D+00 + MO Center= -3.2D-01, -1.4D+00, 1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.937963 2 H s 123 -3.718467 7 Li s + 53 -3.387215 4 H s 65 3.172746 5 Li s + 32 2.421487 2 H s 52 -2.105753 4 H s + 127 -1.947992 7 Li s 69 1.905396 5 Li s + 95 1.382811 6 Li px 97 -1.246284 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138189D+00 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.322583 6 Li dxy 110 1.277168 6 Li dyz + 113 -0.789429 6 Li dxy 116 -0.764859 6 Li dyz + 102 0.719348 6 Li s 81 0.435784 5 Li dyz + 131 -0.432634 7 Li s 136 0.430482 7 Li dxy + 73 -0.424571 5 Li s 142 -0.315879 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151256D+00 + MO Center= 6.9D-01, -1.3D+00, 6.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.282451 6 Li dyz 107 1.247372 6 Li dxy + 113 -0.656358 6 Li dxy 116 0.642071 6 Li dyz + 81 -0.564671 5 Li dyz 136 0.537277 7 Li dxy + 87 0.406194 5 Li dyz 142 -0.386662 7 Li dxy + 22 0.306483 1 Li dyz 28 -0.112299 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152421D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.379901 1 Li dxy 22 1.335460 1 Li dyz + 25 -0.818731 1 Li dxy 28 -0.799679 1 Li dyz + 14 -0.370534 1 Li s 102 0.362316 6 Li s + 116 -0.292771 6 Li dyz 20 -0.254338 1 Li dxz + 21 0.244933 1 Li dyy 96 0.213511 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.162561D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.884893 5 Li s 131 -1.753778 7 Li s + 69 -1.662843 5 Li s 127 1.618577 7 Li s + 123 1.376644 7 Li s 65 -1.314020 5 Li s + 13 -1.134386 1 Li pz 85 1.084931 5 Li dxz + 11 1.074842 1 Li px 7 1.061019 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171162D+00 + MO Center= 2.6D-01, -1.3D+00, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.944805 1 Li s 94 1.648929 6 Li s + 108 1.618587 6 Li dxz 14 -1.200844 1 Li s + 114 -1.118452 6 Li dxz 112 -0.919176 6 Li dxx + 117 -0.897114 6 Li dzz 21 -0.876450 1 Li dyy + 24 -0.767607 1 Li dxx 10 -0.757381 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186844D+00 + MO Center= -3.0D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.876606 6 Li s 6 -4.409513 1 Li s + 14 2.557793 1 Li s 102 -1.819516 6 Li s + 115 -1.785094 6 Li dyy 10 -1.685115 1 Li s + 27 1.650254 1 Li dyy 112 -1.372591 6 Li dxx + 117 -1.373191 6 Li dzz 98 1.296443 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194810D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.413949 1 Li dyz 19 1.395459 1 Li dxy + 28 0.954247 1 Li dyz 25 -0.942194 1 Li dxy + 145 0.368876 7 Li dyz 84 -0.363207 5 Li dxy + 87 0.232652 5 Li dyz 142 -0.228106 7 Li dxy + 67 0.203216 5 Li py 125 -0.203345 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258996D+00 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.072844 5 Li s 131 -1.909441 7 Li s + 17 1.193784 1 Li pz 15 -1.184729 1 Li px + 52 1.036248 4 H s 33 0.967341 2 H s + 23 0.909275 1 Li dzz 18 -0.903276 1 Li dxx + 32 -0.843636 2 H s 53 -0.760673 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304359D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.511635 5 Li s 123 6.395153 7 Li s + 14 4.259864 1 Li s 94 -3.051698 6 Li s + 131 -2.023495 7 Li s 73 -1.944568 5 Li s + 86 -1.845106 5 Li dyy 144 -1.794579 7 Li dyy + 26 1.716877 1 Li dxz 83 -1.684327 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343507D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.506142 3 H s 148 -6.505125 8 H s + 47 2.827463 3 H px 49 2.825132 3 H pz + 154 2.828849 8 H px 156 2.826539 8 H pz + 42 1.047763 3 H s 149 -1.052653 8 H s + 14 1.038300 1 Li s 102 -0.906811 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390215D+00 + MO Center= -3.4D-01, -1.4D+00, -6.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.236465 5 Li s 123 4.382110 7 Li s + 6 2.442624 1 Li s 98 -2.236277 6 Li s + 83 -2.188066 5 Li dxx 88 -2.020115 5 Li dzz + 86 -2.009687 5 Li dyy 146 -1.865701 7 Li dzz + 53 1.767391 4 H s 26 -1.743300 1 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.422482D+00 + MO Center= -4.4D-01, -1.4D+00, -4.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.098438 7 Li s 65 -10.751116 5 Li s + 141 -4.490125 7 Li dxx 146 -4.391322 7 Li dzz + 144 -4.142348 7 Li dyy 88 4.003551 5 Li dzz + 83 3.883690 5 Li dxx 86 3.660113 5 Li dyy + 33 2.485753 2 H s 135 -2.398730 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470546D+00 + MO Center= -4.7D-01, -1.5D+00, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.638573 5 Li s 123 12.493964 7 Li s + 88 -5.461557 5 Li dzz 141 -5.028195 7 Li dxx + 83 -4.707355 5 Li dxx 86 -4.615356 5 Li dyy + 146 -4.322338 7 Li dzz 144 -4.247519 7 Li dyy + 6 4.047713 1 Li s 53 4.052897 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.503780D+00 + MO Center= -3.9D-01, -1.4D+00, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.353349 7 Li s 65 10.902599 5 Li s + 141 4.187145 7 Li dxx 88 -4.015598 5 Li dzz + 146 3.805375 7 Li dzz 83 -3.639117 5 Li dxx + 144 3.634252 7 Li dyy 86 -3.492343 5 Li dyy + 138 2.132244 7 Li dyy 80 -2.035455 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529584D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.202223 6 Li s 6 11.013032 1 Li s + 112 -7.118397 6 Li dxx 117 -7.115448 6 Li dzz + 115 -6.452561 6 Li dyy 29 -3.978292 1 Li dzz + 24 -3.939643 1 Li dxx 27 -3.662635 1 Li dyy + 109 -3.630681 6 Li dyy 90 -3.483356 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585943D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.785522 1 Li s 94 -10.603725 6 Li s + 24 -7.531083 1 Li dxx 29 -7.546411 1 Li dzz + 27 -6.373665 1 Li dyy 112 4.526402 6 Li dxx + 117 4.537350 6 Li dzz 21 -3.783528 1 Li dyy + 115 3.752392 6 Li dyy 2 -3.560443 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250232D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.984588 6 Li s 131 -1.447480 7 Li s + 148 -1.434161 8 H s 41 -1.425633 3 H s + 73 -1.372233 5 Li s 33 1.178562 2 H s + 53 1.157353 4 H s 40 1.120787 3 H s + 147 1.125425 8 H s 42 1.042864 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368537D+00 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709760 3 H s 148 -3.700902 8 H s + 102 2.118048 6 Li s 42 -1.971795 3 H s + 149 1.971131 8 H s 14 -1.654230 1 Li s + 150 -1.369183 8 H s 43 1.335443 3 H s + 40 -1.101093 3 H s 147 1.095939 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420561D+00 + MO Center= 2.2D-01, -1.4D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.372813 4 H s 32 4.481395 2 H s + 51 -2.414976 4 H s 31 -2.000425 2 H s + 68 -1.776394 5 Li pz 124 -1.483716 7 Li px + 97 1.470438 6 Li pz 53 1.410954 4 H s + 117 -1.366605 6 Li dzz 50 1.298153 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.437623D+00 + MO Center= -2.1D-01, -1.4D+00, 2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.447391 2 H s 52 -4.391370 4 H s + 31 -2.379701 2 H s 51 1.934349 4 H s + 95 1.788518 6 Li px 33 1.645081 2 H s + 124 -1.619404 7 Li px 97 -1.524597 6 Li pz + 30 1.293077 2 H s 68 1.283749 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.236115D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.954395 6 Li s 41 -0.560737 3 H s + 148 -0.547997 8 H s 44 -0.516332 3 H px + 46 -0.515886 3 H pz 151 0.518200 8 H px + 153 0.517769 8 H pz 98 -0.438673 6 Li s + 131 -0.437400 7 Li s 73 -0.419329 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544202D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.766166 7 Li s 73 0.754012 5 Li s + 44 0.591947 3 H px 46 -0.592923 3 H pz + 151 0.587584 8 H px 153 -0.588490 8 H pz + 47 -0.284695 3 H px 49 0.285211 3 H pz + 154 -0.281217 8 H px 156 0.281664 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564599D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.396805 6 Li s 33 -1.143514 2 H s + 53 -1.122317 4 H s 45 -0.827082 3 H py + 152 -0.830388 8 H py 48 0.407467 3 H py + 155 0.406794 8 H py 99 -0.341379 6 Li px + 14 0.338510 1 Li s 101 -0.339600 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696253D+00 + MO Center= 3.0D-03, -1.4D+00, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876885 2 H py 55 -0.877252 4 H py + 38 -0.551794 2 H py 58 0.550388 4 H py + 116 0.132802 6 Li dyz 113 -0.130937 6 Li dxy + 87 -0.102733 5 Li dyz 142 0.101661 7 Li dxy + 28 0.077019 1 Li dyz 54 0.075152 4 H px + + Vector 145 Occ=0.000000D+00 E= 3.720280D+00 + MO Center= 9.1D-04, -1.4D+00, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881431 2 H py 55 0.879963 4 H py + 38 -0.570374 2 H py 58 -0.567749 4 H py + 96 0.147688 6 Li py 87 0.135238 5 Li dyz + 142 0.134107 7 Li dxy 98 -0.128320 6 Li s + 53 0.110895 4 H s 116 -0.104760 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.818577D+00 + MO Center= 1.9D-01, -1.4D+00, -2.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463210 1 Li s 54 -0.927273 4 H px + 36 -0.722278 2 H pz 57 0.695292 4 H px + 7 0.652366 1 Li px 52 -0.631662 4 H s + 10 -0.598492 1 Li s 39 0.542158 2 H pz + 9 0.494793 1 Li pz 102 0.475927 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831817D+00 + MO Center= -2.4D-01, -1.4D+00, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.984410 2 H pz 131 0.954500 7 Li s + 73 -0.930764 5 Li s 54 -0.800881 4 H px + 32 0.767832 2 H s 39 -0.747847 2 H pz + 9 -0.692232 1 Li pz 52 -0.682486 4 H s + 57 0.606552 4 H px 17 -0.560354 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.847994D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.643455 8 H px 153 0.644765 8 H pz + 44 0.639557 3 H px 46 -0.640814 3 H pz + 156 -0.467564 8 H pz 47 -0.464918 3 H px + 49 0.465828 3 H pz 154 0.466604 8 H px + 73 0.072821 5 Li s 131 -0.069971 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848739D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901017 3 H py 152 -0.896706 8 H py + 48 -0.655460 3 H py 155 0.651460 8 H py + 102 0.208631 6 Li s 131 -0.152062 7 Li s + 73 -0.142806 5 Li s 151 0.095423 8 H px + 44 -0.092409 3 H px 14 0.089723 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.989508D+00 + MO Center= 5.3D-01, -1.4D+00, -5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.494806 5 Li s 56 -1.099761 4 H pz + 59 0.996046 4 H pz 123 -0.802415 7 Li s + 94 -0.757288 6 Li s 34 0.666499 2 H px + 37 -0.607937 2 H px 86 -0.445533 5 Li dyy + 131 0.430587 7 Li s 73 -0.400848 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.999872D+00 + MO Center= -4.9D-01, -1.4D+00, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.756695 6 Li s 123 -1.558320 7 Li s + 34 1.026184 2 H px 37 -0.940915 2 H px + 65 -0.922293 5 Li s 115 -0.766443 6 Li dyy + 117 -0.630956 6 Li dzz 6 0.576444 1 Li s + 56 0.542301 4 H pz 112 -0.542907 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302294D+00 + MO Center= -3.5D-01, -1.4D+00, -2.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.027805 7 Li s 94 2.989617 6 Li s + 65 2.928544 5 Li s 6 -1.382489 1 Li s + 33 -0.992703 2 H s 53 -0.957841 4 H s + 118 -0.928269 7 Li s 60 -0.893449 5 Li s + 89 -0.851849 6 Li s 32 -0.732806 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319808D+00 + MO Center= -6.7D-01, -1.5D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.253586 5 Li s 123 -3.193436 7 Li s + 60 -1.150865 5 Li s 118 1.133038 7 Li s + 61 0.930495 5 Li s 119 -0.917731 7 Li s + 73 0.864522 5 Li s 131 -0.856313 7 Li s + 86 -0.811954 5 Li dyy 83 -0.806983 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359860D+00 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.345514 1 Li s 65 1.398872 5 Li s + 123 1.345293 7 Li s 1 -1.283375 1 Li s + 2 1.069744 1 Li s 102 -1.015836 6 Li s + 27 -0.838860 1 Li dyy 98 0.819399 6 Li s + 18 -0.769651 1 Li dxx 23 -0.771467 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420989D+00 + MO Center= 1.9D-01, -1.3D+00, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.760885 6 Li s 6 2.502370 1 Li s + 89 -1.235480 6 Li s 90 1.107076 6 Li s + 1 -0.826056 1 Li s 106 -0.736222 6 Li dxx + 111 -0.731064 6 Li dzz 102 0.689636 6 Li s + 115 -0.655806 6 Li dyy 27 -0.652155 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.038157D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.636699 3 H s 148 -1.638452 8 H s + 47 0.930652 3 H px 49 0.929896 3 H pz + 154 0.929936 8 H px 156 0.929166 8 H pz + 44 -0.818140 3 H px 46 -0.817479 3 H pz + 151 -0.817284 8 H px 153 -0.816607 8 H pz alpha - beta orbital overlaps @@ -225938,77 +347337,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.883 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.754 0.893 0.726 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.758 0.897 0.990 0.960 0.943 0.886 0.848 0.812 0.771 + overlap 0.968 0.732 0.896 0.990 0.920 0.894 0.891 0.771 0.740 0.537 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.700 0.686 0.633 0.713 0.658 0.973 0.600 0.719 0.782 0.618 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.692 0.727 0.563 0.725 0.812 0.976 0.922 0.594 0.659 0.594 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.912 0.724 0.930 0.620 0.843 0.825 0.787 0.884 0.843 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.633 0.892 0.751 0.787 0.732 0.710 0.793 0.758 0.729 0.948 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.895 0.946 0.908 0.895 0.884 0.902 0.844 0.823 0.942 0.660 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.898 0.924 0.930 0.910 0.713 0.669 0.976 0.755 0.868 0.669 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.698 0.939 0.953 0.917 0.954 0.947 0.906 0.701 0.974 0.721 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.718 0.962 0.977 0.949 0.988 0.963 0.735 0.974 0.961 0.713 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.972 0.966 0.958 0.970 0.958 0.984 0.994 0.995 0.953 0.951 + overlap 0.955 0.943 0.959 0.965 0.963 0.986 0.993 0.995 0.938 0.933 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.838 0.830 0.994 0.981 0.942 0.913 0.951 0.952 0.910 + overlap 0.985 0.847 0.837 0.996 0.995 0.943 0.953 0.977 0.951 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.608 0.707 0.918 0.823 0.795 0.897 0.978 0.653 0.772 0.890 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.818 0.776 0.913 0.943 0.693 0.860 0.984 0.837 0.986 0.875 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.909 0.972 0.996 0.995 0.991 0.992 0.997 0.911 0.913 + overlap 0.994 0.878 0.906 0.988 0.988 0.959 0.959 0.849 0.979 0.835 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.955 0.957 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.988 0.989 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.957 0.868 0.876 0.889 0.652 0.846 0.892 0.793 0.886 + overlap 0.995 0.967 0.880 0.878 0.897 0.657 0.873 0.934 0.860 0.889 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.738 0.750 0.815 0.957 0.947 0.771 0.998 0.997 0.981 1.000 + overlap 0.771 0.766 0.856 0.965 0.994 0.778 0.998 0.998 0.971 0.988 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.935 0.876 0.934 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.938 0.932 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -226023,13 +347422,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60937474 y = -2.01260831 z = -0.61272252 + x = -0.57228375 y = -1.99743504 z = -0.57159076 moments of inertia (a.u.) ------------------ - 622.185963025816 -87.305150599983 217.122955978674 - -87.305150599983 724.469589639416 -86.470255126865 - 217.122955978674 -86.470255126865 615.962866136320 + 622.055218577249 -61.102840629858 210.387027983724 + -61.102840629858 734.353494152070 -59.804812341031 + 210.387027983724 -59.804812341031 610.166722255306 Multipole analysis of the density --------------------------------- @@ -226038,20 +347437,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.295805 4.954713 1.820502 -6.479409 - 1 0 1 0 -2.127749 11.218760 7.264125 -20.610634 - 1 0 0 1 0.181353 4.839977 1.851261 -6.509886 + 1 1 0 0 0.334695 4.785106 1.632723 -6.083133 + 1 0 1 0 -2.508793 10.523388 7.416343 -20.448524 + 1 0 0 1 0.367460 4.791479 1.646420 -6.070439 - 2 2 0 0 3.671277 -95.237019 -68.486482 167.394777 - 2 1 1 0 0.268378 -41.850426 -29.477717 71.596521 - 2 1 0 1 -18.033563 36.230779 34.592963 -88.857306 - 2 0 2 0 -11.085038 -143.649426 -121.986377 254.550765 - 2 0 1 1 0.639393 -41.410058 -29.570941 71.620392 - 2 0 0 2 4.643851 -95.997523 -69.910919 170.552293 + 2 2 0 0 3.940587 -94.892045 -68.239366 167.071999 + 2 1 1 0 -0.410127 -33.779748 -23.948493 57.318114 + 2 1 0 1 -17.762882 35.288205 34.314788 -87.365874 + 2 0 2 0 -9.863737 -140.518149 -124.847767 255.502178 + 2 0 1 1 -0.605591 -33.726875 -23.963712 57.084996 + 2 0 0 2 4.877601 -97.280637 -70.145286 172.303523 Line search: - step= 1.00 grad=-3.9D-06 hess= 2.6D-06 energy= -29.708977 mode=accept - new step= 1.00 predicted energy= -29.708977 + step= 1.00 grad=-9.5D-06 hess= 2.7D-06 energy= -29.708932 mode=downhill + new step= 1.74 predicted energy= -29.708934 -------- Step 52 @@ -226065,14 +347464,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13695165 -1.83686149 -1.11001451 - 2 h 1.0000 -1.14985839 -1.26267562 1.06876107 - 3 h 1.0000 0.64169678 4.40381045 0.65768562 - 4 h 1.0000 1.04701432 -1.24147726 -1.19309738 - 5 li 3.0000 1.61938441 -1.61047626 -3.12366947 - 6 li 3.0000 0.87483082 -0.74233514 0.85615833 - 7 li 3.0000 -3.08401476 -1.61876234 1.64060416 - 8 h 1.0000 1.21264498 4.61896976 1.23253165 + 1 li 3.0000 -1.14261689 -1.56048419 -1.13852731 + 2 h 1.0000 -1.11030369 -1.37756773 1.10265958 + 3 h 1.0000 0.53373497 4.56162228 0.55083227 + 4 h 1.0000 1.11120625 -1.35902256 -1.13083603 + 5 li 3.0000 1.60154181 -1.51181346 -3.11904135 + 6 li 3.0000 0.98065989 -1.20271401 0.97342466 + 7 li 3.0000 -3.07005237 -1.52769566 1.65258495 + 8 h 1.0000 1.12057654 4.68786744 1.13786271 Atomic Mass ----------- @@ -226081,13 +347480,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5502942615 + Effective nuclear repulsion energy (a.u.) 15.5123728396 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4794090761 -20.6106335396 -6.5098858948 + -6.1155097592 -20.5889851986 -6.1116736419 NWChem DFT Module @@ -226104,10 +347503,3415 @@ task dft frequencies numerical h 6-311++G(2d,2p) 6 10 4s2p + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - The DFT is already converged + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters - Total DFT energy = -29.708977250858 + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 239.0 + Time prior to 1st pass: 239.0 + + Grid_pts file = /scratch/metagga_dat.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 8443754 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -29.7089185053 -4.52D+01 7.70D-05 1.13D-05 239.2 + 3.61D-05 1.15D-05 + d= 0,ls=0.0,diis 2 -29.7089301584 -1.17D-05 6.75D-05 1.03D-06 239.4 + 1.29D-05 7.41D-07 + d= 0,ls=0.0,diis 3 -29.7089295046 6.54D-07 8.31D-05 8.60D-07 239.6 + 8.29D-06 4.21D-07 + d= 0,ls=0.0,diis 4 -29.7089250677 4.44D-06 5.89D-05 2.18D-06 239.9 + 4.99D-06 7.12D-07 + d= 0,ls=0.0,diis 5 -29.7089315973 -6.53D-06 9.87D-06 3.66D-08 240.1 + 1.48D-06 1.27D-08 + d= 0,ls=0.0,diis 6 -29.7089316871 -8.98D-08 3.20D-06 7.36D-09 240.3 + 7.93D-07 4.15D-09 + + + Total DFT energy = -29.708931687116 + One electron energy = -69.841376630134 + Coulomb energy = 30.449942739275 + Exchange-Corr. energy = -5.829870635876 + Nuclear repulsion energy = 15.512372839619 + + Numeric. integr. density = 14.999999375294 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.782180D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.587463 7 Li s 119 0.434938 7 Li s + 123 0.087208 7 Li s 131 -0.062510 7 Li s + 33 0.052047 2 H s 141 -0.043884 7 Li dxx + 146 -0.038952 7 Li dzz 144 -0.036559 7 Li dyy + 98 -0.027827 6 Li s 32 0.026328 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781581D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.587467 5 Li s 61 0.435011 5 Li s + 65 0.087204 5 Li s 73 -0.061438 5 Li s + 53 0.049899 4 H s 88 -0.043882 5 Li dzz + 83 -0.038750 5 Li dxx 86 -0.036359 5 Li dyy + 98 -0.027418 6 Li s 52 0.026105 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.772098D+00 + MO Center= 9.8D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587490 6 Li s 90 0.434223 6 Li s + 94 0.074297 6 Li s 33 0.046627 2 H s + 53 0.044999 4 H s 112 -0.045074 6 Li dxx + 117 -0.045048 6 Li dzz 115 -0.037065 6 Li dyy + 102 -0.033850 6 Li s 32 0.025188 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.751638D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588280 1 Li s 2 0.429721 1 Li s + 6 0.117608 1 Li s 24 -0.053855 1 Li dxx + 29 -0.054089 1 Li dzz 27 -0.045279 1 Li dyy + 14 -0.036211 1 Li s 98 -0.026229 6 Li s + + Vector 5 Occ=1.000000D+00 E=-3.363355D-01 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247066 3 H s 148 0.247530 8 H s + 42 0.193134 3 H s 40 0.182146 3 H s + 147 0.181781 8 H s 149 0.182322 8 H s + 102 0.148802 6 Li s 73 -0.070258 5 Li s + 131 -0.069105 7 Li s 98 0.056194 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.918891D-01 + MO Center= -1.3D-01, -1.4D+00, -4.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.322299 2 H s 52 0.300683 4 H s + 94 0.232027 6 Li s 6 0.189529 1 Li s + 31 0.172305 2 H s 51 0.160035 4 H s + 102 -0.120147 6 Li s 30 0.118095 2 H s + 50 0.109976 4 H s 123 0.099234 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.651450D-01 + MO Center= -8.0D-03, -1.4D+00, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.337268 4 H s 32 0.317579 2 H s + 51 -0.191093 4 H s 31 0.180924 2 H s + 73 0.163083 5 Li s 131 -0.163077 7 Li s + 65 -0.148245 5 Li s 123 0.142636 7 Li s + 50 -0.125785 4 H s 30 0.118745 2 H s + + Vector 8 Occ=1.000000D+00 E=-1.615500D-01 + MO Center= -1.6D+00, -1.7D+00, -1.6D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.280202 6 Li s 10 -0.253059 1 Li s + 123 -0.231521 7 Li s 65 -0.229626 5 Li s + 6 -0.226394 1 Li s 127 -0.219898 7 Li s + 69 -0.211859 5 Li s 98 0.158233 6 Li s + 7 0.156471 1 Li px 9 0.154263 1 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.472493D-01 + MO Center= -1.5D+00, -1.6D+00, -1.3D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.326224 7 Li s 65 0.309852 5 Li s + 131 -0.294405 7 Li s 73 0.280908 5 Li s + 127 -0.229053 7 Li s 69 0.207573 5 Li s + 124 0.180960 7 Li px 68 -0.173470 5 Li pz + 33 0.163982 2 H s 53 -0.152308 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.324514D-01 + MO Center= 3.2D-01, -1.4D+00, 3.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.216279 1 Li s 102 -0.594356 6 Li s + 98 -0.565755 6 Li s 73 -0.406380 5 Li s + 131 -0.400461 7 Li s 10 0.395239 1 Li s + 69 -0.383958 5 Li s 127 -0.379905 7 Li s + 6 0.253875 1 Li s 94 -0.223368 6 Li s + + Vector 11 Occ=0.000000D+00 E=-1.207757D-01 + MO Center= -3.6D-01, -1.9D+00, -3.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.526258 6 Li s 14 0.390965 1 Li s + 73 -0.326981 5 Li s 33 -0.311168 2 H s + 53 -0.306593 4 H s 131 -0.304700 7 Li s + 102 0.271174 6 Li s 100 -0.260996 6 Li py + 129 -0.162025 7 Li py 8 -0.158924 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.176591D-01 + MO Center= 5.1D-01, -9.8D-01, 4.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.465704 6 Li s 73 -0.595268 5 Li s + 131 -0.479820 7 Li s 98 0.444025 6 Li s + 94 0.248446 6 Li s 33 -0.245548 2 H s + 14 -0.232084 1 Li s 101 0.220660 6 Li pz + 10 0.204648 1 Li s 103 -0.190813 6 Li px + + Vector 13 Occ=0.000000D+00 E=-1.139578D-01 + MO Center= 2.4D-01, -1.3D+00, 1.8D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.666189 7 Li s 73 1.613556 5 Li s + 15 -0.687297 1 Li px 17 0.688302 1 Li pz + 53 -0.423089 4 H s 33 0.385349 2 H s + 130 -0.352910 7 Li pz 70 0.344975 5 Li px + 99 0.328115 6 Li px 101 -0.308130 6 Li pz + + Vector 14 Occ=0.000000D+00 E=-9.838386D-02 + MO Center= -7.8D-01, -1.5D+00, -8.4D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.423716 5 Li py 129 -0.423921 7 Li py + 73 0.239025 5 Li s 131 -0.239671 7 Li s + 133 -0.217288 7 Li py 75 0.211807 5 Li py + 67 0.207769 5 Li py 125 -0.207173 7 Li py + 15 -0.078524 1 Li px 17 0.076881 1 Li pz + + Vector 15 Occ=0.000000D+00 E=-8.641220D-02 + MO Center= 7.5D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.933834 1 Li s 102 -1.835459 6 Li s + 100 -0.909657 6 Li py 98 0.871261 6 Li s + 33 -0.725055 2 H s 53 -0.717133 4 H s + 104 -0.643386 6 Li py 43 0.540856 3 H s + 10 -0.518463 1 Li s 150 -0.497580 8 H s + + Vector 16 Occ=0.000000D+00 E=-8.395341D-02 + MO Center= 3.3D-01, -8.8D-01, 3.7D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703047 1 Li s 73 -1.084790 5 Li s + 131 -1.080367 7 Li s 33 0.560597 2 H s + 53 0.507384 4 H s 128 -0.487056 7 Li px + 72 -0.464298 5 Li pz 132 -0.387598 7 Li px + 76 -0.379228 5 Li pz 98 0.351116 6 Li s + + Vector 17 Occ=0.000000D+00 E=-7.841560D-02 + MO Center= 8.2D-01, -1.2D+00, 7.5D-01, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.496808 5 Li s 131 -2.380689 7 Li s + 33 -1.780570 2 H s 53 1.778006 4 H s + 15 -1.155271 1 Li px 17 1.161029 1 Li pz + 101 0.741427 6 Li pz 99 -0.719299 6 Li px + 105 0.633231 6 Li pz 103 -0.604877 6 Li px + + Vector 18 Occ=0.000000D+00 E=-7.683990D-02 + MO Center= -1.4D+00, -9.2D-01, -1.4D+00, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.455674 1 Li s 102 -4.538086 6 Li s + 15 1.461702 1 Li px 17 1.369774 1 Li pz + 73 -1.363146 5 Li s 131 -1.130790 7 Li s + 10 -1.011369 1 Li s 127 -0.701398 7 Li s + 69 -0.680988 5 Li s 103 0.527467 6 Li px + + Vector 19 Occ=0.000000D+00 E=-7.161574D-02 + MO Center= -3.9D-01, -1.1D+00, -3.2D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.449969 6 Li s 73 -1.647957 5 Li s + 131 -1.556074 7 Li s 98 -0.920698 6 Li s + 12 -0.508502 1 Li py 133 0.501197 7 Li py + 103 -0.497781 6 Li px 75 0.489317 5 Li py + 105 -0.478884 6 Li pz 76 -0.398040 5 Li pz + + Vector 20 Occ=0.000000D+00 E=-6.934453D-02 + MO Center= -1.3D+00, -1.6D+00, -1.1D+00, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.428185 1 Li s 131 -3.415904 7 Li s + 73 -3.291111 5 Li s 102 2.437206 6 Li s + 10 -1.212934 1 Li s 17 0.899976 1 Li pz + 15 0.895038 1 Li px 33 -0.823063 2 H s + 53 -0.801749 4 H s 76 -0.544292 5 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.820361D-02 + MO Center= 8.1D-01, -8.8D-01, 1.6D+00, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.328147 6 Li s 14 3.090578 1 Li s + 131 -1.259358 7 Li s 10 -1.234246 1 Li s + 98 1.224383 6 Li s 150 -0.934087 8 H s + 43 0.927980 3 H s 127 0.883869 7 Li s + 69 0.684118 5 Li s 17 0.624272 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-6.670597D-02 + MO Center= -1.9D+00, -1.5D+00, -2.7D+00, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.961177 5 Li s 131 -6.911236 7 Li s + 15 -2.120099 1 Li px 17 2.069061 1 Li pz + 74 -1.112006 5 Li px 134 1.098022 7 Li pz + 69 -0.999222 5 Li s 127 0.854311 7 Li s + 132 -0.587606 7 Li px 76 0.550790 5 Li pz + + Vector 23 Occ=0.000000D+00 E=-6.416030D-02 + MO Center= -1.3D+00, -1.0D+00, -1.3D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.474201 1 Li py 14 2.384884 1 Li s + 102 -2.326801 6 Li s 98 -2.071073 6 Li s + 33 1.028532 2 H s 53 1.016771 4 H s + 75 -0.941881 5 Li py 133 -0.926984 7 Li py + 99 0.680302 6 Li px 43 0.669604 3 H s + + Vector 24 Occ=0.000000D+00 E=-6.183917D-02 + MO Center= -6.5D-01, -1.5D+00, -2.0D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.401378 5 Li s 131 -6.346770 7 Li s + 15 -2.046595 1 Li px 17 1.886920 1 Li pz + 103 -1.516519 6 Li px 105 1.506606 6 Li pz + 76 1.344844 5 Li pz 132 -1.304377 7 Li px + 13 -1.076689 1 Li pz 11 1.021301 1 Li px + + Vector 25 Occ=0.000000D+00 E=-6.024989D-02 + MO Center= -2.0D+00, -1.6D+00, -2.6D+00, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.819195 1 Li s 102 -3.812016 6 Li s + 10 1.955101 1 Li s 17 1.798452 1 Li pz + 15 1.571057 1 Li px 131 -1.038818 7 Li s + 69 -0.884207 5 Li s 98 0.826984 6 Li s + 127 -0.783660 7 Li s 132 -0.779992 7 Li px + + Vector 26 Occ=0.000000D+00 E=-5.545261D-02 + MO Center= -7.3D-01, -1.3D+00, -7.6D-01, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.853525 5 Li s 131 -3.818641 7 Li s + 17 1.219236 1 Li pz 75 1.158123 5 Li py + 133 -1.145835 7 Li py 15 -1.044718 1 Li px + 134 0.723382 7 Li pz 74 -0.705130 5 Li px + 76 0.702230 5 Li pz 132 -0.660196 7 Li px + + Vector 27 Occ=0.000000D+00 E=-5.427611D-02 + MO Center= 1.9D+00, 6.9D-01, 2.0D+00, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 17.225856 6 Li s 14 -13.480046 1 Li s + 98 3.312201 6 Li s 105 -3.298921 6 Li pz + 103 -3.226658 6 Li px 10 -2.402509 1 Li s + 73 -2.171829 5 Li s 17 -2.155289 1 Li pz + 15 -2.089279 1 Li px 150 2.097087 8 H s + + Vector 28 Occ=0.000000D+00 E=-5.163315D-02 + MO Center= 2.0D-01, -1.7D+00, 1.3D-01, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.405421 7 Li s 73 10.853515 5 Li s + 103 -3.489958 6 Li px 132 -3.442268 7 Li px + 76 3.355968 5 Li pz 105 3.368283 6 Li pz + 127 -2.516485 7 Li s 69 2.486986 5 Li s + 11 -1.776513 1 Li px 13 1.779937 1 Li pz + + Vector 29 Occ=0.000000D+00 E=-4.553718D-02 + MO Center= -4.2D-02, -1.8D+00, -4.5D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.378712 1 Li s 102 -24.437814 6 Li s + 98 -4.649004 6 Li s 17 4.474761 1 Li pz + 15 4.061770 1 Li px 103 3.825827 6 Li px + 105 3.708815 6 Li pz 131 -3.204656 7 Li s + 10 2.733256 1 Li s 104 2.638815 6 Li py + + Vector 30 Occ=0.000000D+00 E=-4.249724D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.294860 1 Li s 131 -13.036874 7 Li s + 73 -10.691689 5 Li s 134 3.777774 7 Li pz + 74 3.415129 5 Li px 102 -1.737177 6 Li s + 10 1.510788 1 Li s 98 1.348551 6 Li s + 132 -0.969836 7 Li px 128 -0.962303 7 Li px + + Vector 31 Occ=0.000000D+00 E=-3.996883D-02 + MO Center= 4.3D-01, -1.3D+00, 4.8D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.095998 1 Li s 131 -15.386137 7 Li s + 73 -13.086241 5 Li s 102 -7.747030 6 Li s + 17 5.141617 1 Li pz 15 4.198084 1 Li px + 132 -3.909648 7 Li px 76 -3.642667 5 Li pz + 10 2.915871 1 Li s 105 2.090595 6 Li pz + + Vector 32 Occ=0.000000D+00 E=-3.586788D-02 + MO Center= -1.6D+00, -1.1D-01, -1.5D+00, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.757296 6 Li s 14 -25.897890 1 Li s + 17 -4.380507 1 Li pz 103 -4.238443 6 Li px + 15 -4.178392 1 Li px 105 -4.078460 6 Li pz + 98 3.062145 6 Li s 16 -2.952977 1 Li py + 43 2.488768 3 H s 73 -2.332233 5 Li s + + Vector 33 Occ=0.000000D+00 E=-3.535012D-02 + MO Center= -9.3D-01, -1.2D+00, -9.8D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.237432 6 Li s 14 -10.568651 1 Li s + 16 3.314226 1 Li py 131 -2.812134 7 Li s + 75 -2.579354 5 Li py 15 -2.565627 1 Li px + 133 -2.576547 7 Li py 103 -2.367508 6 Li px + 17 -2.288038 1 Li pz 105 -2.219014 6 Li pz + + Vector 34 Occ=0.000000D+00 E=-3.438282D-02 + MO Center= -1.4D+00, -1.5D+00, -1.4D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 80.055606 5 Li s 131 -78.986149 7 Li s + 17 35.919627 1 Li pz 15 -35.316978 1 Li px + 74 -12.473280 5 Li px 134 12.428380 7 Li pz + 76 9.330481 5 Li pz 132 -8.942775 7 Li px + 103 -4.246286 6 Li px 105 4.207195 6 Li pz + + Vector 35 Occ=0.000000D+00 E=-3.384184D-02 + MO Center= 7.6D-01, -1.4D+00, 5.5D-01, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.845041 7 Li s 73 11.699102 5 Li s + 17 4.597705 1 Li pz 15 -4.380385 1 Li px + 76 2.618380 5 Li pz 132 -2.552283 7 Li px + 33 -2.467647 2 H s 53 2.412346 4 H s + 134 2.328748 7 Li pz 74 -2.152629 5 Li px + + Vector 36 Occ=0.000000D+00 E=-3.130709D-02 + MO Center= -8.1D-01, -1.5D+00, -4.2D-01, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 40.385525 1 Li s 131 -32.114400 7 Li s + 73 -26.339432 5 Li s 102 18.762846 6 Li s + 134 7.189402 7 Li pz 132 -6.216490 7 Li px + 76 -5.955474 5 Li pz 74 5.814349 5 Li px + 105 -3.388389 6 Li pz 103 -3.099372 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.893257D-02 + MO Center= -1.5D-01, -1.4D+00, -2.6D-01, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 69.720442 5 Li s 131 -67.516556 7 Li s + 17 37.991887 1 Li pz 15 -36.394465 1 Li px + 74 -15.020180 5 Li px 134 14.865429 7 Li pz + 76 4.953643 5 Li pz 103 4.576793 6 Li px + 132 -4.274453 7 Li px 102 -3.897993 6 Li s + + Vector 38 Occ=0.000000D+00 E=-2.815023D-02 + MO Center= 1.8D+00, -6.6D-01, 1.6D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -27.539024 6 Li s 14 26.573906 1 Li s + 131 8.774962 7 Li s 73 -8.197054 5 Li s + 15 7.663526 1 Li px 105 5.996340 6 Li pz + 98 5.855208 6 Li s 33 -5.694663 2 H s + 53 -5.608029 4 H s 103 5.215769 6 Li px + + Vector 39 Occ=0.000000D+00 E=-2.526535D-02 + MO Center= 1.8D-01, -1.1D+00, 1.8D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.384841 1 Li s 73 -13.005781 5 Li s + 131 -7.356533 7 Li s 10 -7.140362 1 Li s + 102 -5.409546 6 Li s 15 4.356502 1 Li px + 98 3.251111 6 Li s 74 2.806230 5 Li px + 76 -2.746701 5 Li pz 132 -2.329763 7 Li px + + Vector 40 Occ=0.000000D+00 E=-1.578466D-02 + MO Center= -5.7D-01, -1.5D+00, -7.9D-01, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.253855 5 Li s 127 -7.154395 7 Li s + 11 -4.776329 1 Li px 13 4.779379 1 Li pz + 70 -3.104237 5 Li px 130 3.107498 7 Li pz + 72 2.600557 5 Li pz 128 -2.523217 7 Li px + 17 2.257393 1 Li pz 15 -2.097422 1 Li px + + Vector 41 Occ=0.000000D+00 E=-9.735553D-03 + MO Center= 3.8D-01, 4.3D-02, 4.1D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -11.816082 5 Li s 102 11.784274 6 Li s + 14 11.307060 1 Li s 131 -11.227120 7 Li s + 98 3.910256 6 Li s 10 -3.503169 1 Li s + 76 -2.703731 5 Li pz 132 -2.652160 7 Li px + 103 -2.527812 6 Li px 105 -2.421223 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 3.780467D-03 + MO Center= -6.9D-03, -8.6D-01, 1.0D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.770575 6 Li s 14 -5.772588 1 Li s + 103 -1.488808 6 Li px 105 -1.453409 6 Li pz + 131 -1.298424 7 Li s 73 -1.189147 5 Li s + 150 -1.017870 8 H s 100 -0.992250 6 Li py + 15 -0.954177 1 Li px 17 -0.909887 1 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.226246D-03 + MO Center= -7.3D-02, -1.8D-01, -7.4D-02, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.109416 6 Li s 98 5.624944 6 Li s + 14 -5.078973 1 Li s 131 -3.660662 7 Li s + 73 -3.437408 5 Li s 69 -3.047165 5 Li s + 127 -3.021422 7 Li s 99 -2.366108 6 Li px + 103 -2.370512 6 Li px 72 -2.341885 5 Li pz + + Vector 44 Occ=0.000000D+00 E= 9.645576D-03 + MO Center= 2.9D-01, -7.4D-01, 3.0D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 26.064131 6 Li s 14 -10.622410 1 Li s + 131 -6.878619 7 Li s 73 -5.951616 5 Li s + 98 -5.448390 6 Li s 105 -4.372407 6 Li pz + 103 -4.316024 6 Li px 33 3.192911 2 H s + 53 2.976057 4 H s 132 -2.234460 7 Li px + + Vector 45 Occ=0.000000D+00 E= 1.516572D-02 + MO Center= -3.3D-01, -1.6D+00, -4.4D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.138733 1 Li s 131 -24.027714 7 Li s + 17 14.077878 1 Li pz 102 -10.062564 6 Li s + 15 -6.962142 1 Li px 73 6.931531 5 Li s + 134 4.740894 7 Li pz 103 4.462614 6 Li px + 10 -3.766262 1 Li s 13 -3.206131 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 1.558344D-02 + MO Center= -4.6D-01, -1.7D+00, -3.2D-01, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.008885 1 Li s 73 -23.923588 5 Li s + 15 13.438643 1 Li px 102 -8.714707 6 Li s + 17 -6.930500 1 Li pz 131 5.651614 7 Li s + 74 4.582913 5 Li px 105 4.236494 6 Li pz + 10 -3.619500 1 Li s 11 -3.056815 1 Li px + + Vector 47 Occ=0.000000D+00 E= 1.628416D-02 + MO Center= -7.8D-01, -1.1D+00, -8.4D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.017241 5 Li s 131 -2.189834 7 Li s + 15 -2.036025 1 Li px 17 1.794813 1 Li pz + 71 1.472260 5 Li py 129 -1.479548 7 Li py + 14 -1.153407 1 Li s 133 0.972343 7 Li py + 67 -0.958649 5 Li py 125 0.950970 7 Li py + + Vector 48 Occ=0.000000D+00 E= 2.576946D-02 + MO Center= -3.4D-01, -1.1D-01, -3.9D-01, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.096289 6 Li s 14 -9.472771 1 Li s + 131 -4.518745 7 Li s 73 -4.485535 5 Li s + 98 -4.394267 6 Li s 10 4.037723 1 Li s + 103 -2.906057 6 Li px 105 -2.844914 6 Li pz + 15 -2.176368 1 Li px 17 -2.148811 1 Li pz + + Vector 49 Occ=0.000000D+00 E= 2.620373D-02 + MO Center= -2.2D-02, -2.7D+00, -8.3D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.824578 6 Li s 14 -13.128702 1 Li s + 73 -8.641976 5 Li s 131 -8.348282 7 Li s + 98 -5.756792 6 Li s 10 4.964796 1 Li s + 103 -4.638818 6 Li px 105 -4.439921 6 Li pz + 17 -3.220115 1 Li pz 15 -3.001644 1 Li px + + Vector 50 Occ=0.000000D+00 E= 2.787608D-02 + MO Center= -6.5D-01, -1.5D+00, -4.9D-01, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -13.883871 7 Li s 73 12.760661 5 Li s + 15 -7.448285 1 Li px 17 7.137638 1 Li pz + 134 3.712349 7 Li pz 74 -3.513156 5 Li px + 11 2.447343 1 Li px 13 -2.333208 1 Li pz + 127 2.289329 7 Li s 69 -2.157635 5 Li s + + Vector 51 Occ=0.000000D+00 E= 3.850033D-02 + MO Center= -5.9D-01, -1.5D+00, -6.7D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 39.083648 5 Li s 131 -38.713530 7 Li s + 17 16.340415 1 Li pz 15 -16.095762 1 Li px + 69 -9.925786 5 Li s 127 9.884426 7 Li s + 134 6.335110 7 Li pz 74 -6.299647 5 Li px + 13 -5.269562 1 Li pz 11 5.208282 1 Li px + + Vector 52 Occ=0.000000D+00 E= 4.338152D-02 + MO Center= -1.7D+00, -1.6D+00, -1.7D+00, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.538883 1 Li s 73 -17.936796 5 Li s + 131 -17.755619 7 Li s 10 -5.844578 1 Li s + 102 5.355603 6 Li s 74 4.077461 5 Li px + 98 -4.069385 6 Li s 134 4.084322 7 Li pz + 127 3.642971 7 Li s 69 3.535369 5 Li s + + Vector 53 Occ=0.000000D+00 E= 4.450058D-02 + MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.117070 1 Li s 12 2.730557 1 Li py + 16 -2.242161 1 Li py 8 -1.495742 1 Li py + 131 -1.172472 7 Li s 73 -1.165313 5 Li s + 75 1.011533 5 Li py 133 1.003366 7 Li py + 71 -0.895454 5 Li py 129 -0.886977 7 Li py + + Vector 54 Occ=0.000000D+00 E= 5.538451D-02 + MO Center= -3.3D-01, -1.2D+00, -3.1D-01, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.810652 5 Li s 131 -18.585037 7 Li s + 17 9.863757 1 Li pz 33 9.825963 2 H s + 15 -9.672490 1 Li px 53 -9.368490 4 H s + 74 -3.000362 5 Li px 134 2.970984 7 Li pz + 13 -2.087991 1 Li pz 11 1.973357 1 Li px + + Vector 55 Occ=0.000000D+00 E= 5.813318D-02 + MO Center= -2.2D-01, -1.6D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.334482 5 Li s 131 -1.608414 7 Li s + 33 1.450716 2 H s 15 -1.143973 1 Li px + 17 1.128244 1 Li pz 142 -0.756586 7 Li dxy + 87 0.748543 5 Li dyz 14 -0.707968 1 Li s + 116 -0.617284 6 Li dyz 113 0.605965 6 Li dxy + + Vector 56 Occ=0.000000D+00 E= 6.407689D-02 + MO Center= 1.6D-01, -1.2D+00, 2.2D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.093092 1 Li s 53 -9.717151 4 H s + 33 -9.553972 2 H s 98 9.137221 6 Li s + 10 -7.114097 1 Li s 127 5.439431 7 Li s + 69 5.076100 5 Li s 131 -4.193305 7 Li s + 73 -3.685993 5 Li s 102 -2.903388 6 Li s + + Vector 57 Occ=0.000000D+00 E= 7.571032D-02 + MO Center= -9.2D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.614357 5 Li s 127 -6.633245 7 Li s + 131 6.646068 7 Li s 73 -6.243757 5 Li s + 13 5.349263 1 Li pz 11 -4.666786 1 Li px + 70 -2.782644 5 Li px 130 2.729925 7 Li pz + 15 2.647400 1 Li px 17 -2.637453 1 Li pz + + Vector 58 Occ=0.000000D+00 E= 7.677939D-02 + MO Center= -7.2D-01, -1.4D+00, -8.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.789202 2 H s 102 8.404220 6 Li s + 53 7.464609 4 H s 10 -5.880793 1 Li s + 73 -4.112424 5 Li s 127 -3.509252 7 Li s + 11 -3.156652 1 Li px 131 -2.558430 7 Li s + 103 -1.668929 6 Li px 105 -1.665105 6 Li pz + + Vector 59 Occ=0.000000D+00 E= 8.193020D-02 + MO Center= 4.7D-01, 2.4D+00, 4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.575795 6 Li s 14 -3.961835 1 Li s + 33 -3.549623 2 H s 150 -3.222056 8 H s + 98 3.180098 6 Li s 43 3.012405 3 H s + 53 -2.793905 4 H s 149 2.174960 8 H s + 42 -2.121837 3 H s 127 1.083939 7 Li s + + Vector 60 Occ=0.000000D+00 E= 9.098534D-02 + MO Center= -2.5D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.910685 2 H s 53 -10.760336 4 H s + 69 9.241030 5 Li s 127 -9.116987 7 Li s + 13 4.564597 1 Li pz 11 -4.421957 1 Li px + 95 2.414296 6 Li px 97 -2.396524 6 Li pz + 130 2.208429 7 Li pz 72 2.172515 5 Li pz + + Vector 61 Occ=0.000000D+00 E= 9.938120D-02 + MO Center= -7.5D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.096167 6 Li s 14 -1.648923 1 Li s + 150 -0.884925 8 H s 43 0.865704 3 H s + 145 -0.858063 7 Li dyz 33 -0.847255 2 H s + 127 0.836883 7 Li s 84 0.744955 5 Li dxy + 69 -0.734303 5 Li s 53 0.707375 4 H s + + Vector 62 Occ=0.000000D+00 E= 9.990731D-02 + MO Center= 2.6D-01, 1.8D-01, -1.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.123924 6 Li s 14 -4.884041 1 Li s + 150 -2.575732 8 H s 43 2.530622 3 H s + 149 1.375795 8 H s 42 -1.368618 3 H s + 10 -1.192988 1 Li s 98 1.147085 6 Li s + 103 -0.886193 6 Li px 105 -0.886704 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.235213D-01 + MO Center= 1.6D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.341741 4 H s 33 4.929180 2 H s + 10 -2.604475 1 Li s 94 -2.416926 6 Li s + 97 1.916174 6 Li pz 68 -1.767500 5 Li pz + 98 -1.727649 6 Li s 95 1.586352 6 Li px + 124 -1.449761 7 Li px 65 -1.340600 5 Li s + + Vector 64 Occ=0.000000D+00 E= 1.283568D-01 + MO Center= -4.7D-01, -1.4D+00, -1.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.461125 2 H s 53 -5.528546 4 H s + 95 1.694226 6 Li px 13 -1.530901 1 Li pz + 124 -1.468995 7 Li px 123 -1.459769 7 Li s + 32 1.255737 2 H s 97 -1.213526 6 Li pz + 11 1.165070 1 Li px 65 1.059991 5 Li s + + Vector 65 Occ=0.000000D+00 E= 1.429924D-01 + MO Center= -7.1D-01, -1.5D+00, -6.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.116410 1 Li s 53 3.114484 4 H s + 33 2.708126 2 H s 10 -2.032705 1 Li s + 102 -2.011990 6 Li s 98 -0.869242 6 Li s + 13 -0.807366 1 Li pz 11 -0.760463 1 Li px + 94 -0.719709 6 Li s 69 -0.653518 5 Li s + + Vector 66 Occ=0.000000D+00 E= 1.525529D-01 + MO Center= -6.0D-01, -1.5D+00, -7.0D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.367752 6 Li s 84 -1.088873 5 Li dxy + 145 -1.059618 7 Li dyz 131 -1.021859 7 Li s + 73 -1.000775 5 Li s 25 0.499068 1 Li dxy + 28 0.475072 1 Li dyz 103 -0.409741 6 Li px + 142 -0.407350 7 Li dxy 87 -0.402637 5 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.771384D-01 + MO Center= -3.0D-01, -1.4D+00, -4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.098105 6 Li s 131 -1.212552 7 Li s + 73 -1.194835 5 Li s 87 -1.056648 5 Li dyz + 142 -0.954674 7 Li dxy 145 0.760885 7 Li dyz + 84 0.705055 5 Li dxy 116 -0.615469 6 Li dyz + 113 -0.517826 6 Li dxy 71 -0.451496 5 Li py + + Vector 68 Occ=0.000000D+00 E= 1.860985D-01 + MO Center= 1.8D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.116542 6 Li dxy 116 -1.075788 6 Li dyz + 142 0.903336 7 Li dxy 87 -0.781266 5 Li dyz + 84 -0.412593 5 Li dxy 145 0.332229 7 Li dyz + 25 -0.274848 1 Li dxy 28 0.242613 1 Li dyz + 129 0.182492 7 Li py 71 -0.138176 5 Li py + + Vector 69 Occ=0.000000D+00 E= 2.008923D-01 + MO Center= -2.3D-01, -1.4D+00, -1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.306558 7 Li s 69 2.184463 5 Li s + 14 -2.005686 1 Li s 33 -1.787696 2 H s + 53 -1.574843 4 H s 94 1.465405 6 Li s + 143 -1.118101 7 Li dxz 85 -1.066247 5 Li dxz + 95 -1.004489 6 Li px 114 -0.969434 6 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.129567D-01 + MO Center= -6.5D-02, -1.3D+00, 6.0D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 12.606333 2 H s 53 11.528050 4 H s + 98 -11.350867 6 Li s 102 4.296800 6 Li s + 94 -4.071519 6 Li s 14 -3.495881 1 Li s + 6 -2.814493 1 Li s 123 -2.700499 7 Li s + 32 2.542194 2 H s 124 -2.491687 7 Li px + + Vector 71 Occ=0.000000D+00 E= 2.224329D-01 + MO Center= 2.5D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.645698 1 Li s 131 -2.413838 7 Li s + 69 2.077190 5 Li s 127 1.905880 7 Li s + 53 -1.767020 4 H s 73 -1.685262 5 Li s + 102 -1.630335 6 Li s 98 -1.583085 6 Li s + 33 -1.524929 2 H s 10 -1.342437 1 Li s + + Vector 72 Occ=0.000000D+00 E= 2.314685D-01 + MO Center= -5.3D-01, -1.5D+00, -6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.813172 5 Li s 131 -9.469112 7 Li s + 17 5.885687 1 Li pz 15 -5.848844 1 Li px + 74 -1.973197 5 Li px 134 1.952749 7 Li pz + 127 -1.642356 7 Li s 69 1.554471 5 Li s + 52 -1.490533 4 H s 32 1.257505 2 H s + + Vector 73 Occ=0.000000D+00 E= 2.423019D-01 + MO Center= -6.7D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.249846 4 H s 33 4.867758 2 H s + 69 2.231097 5 Li s 127 -2.227670 7 Li s + 32 1.319626 2 H s 52 -1.267538 4 H s + 73 -1.168801 5 Li s 97 -1.166290 6 Li pz + 128 -1.118965 7 Li px 131 1.121571 7 Li s + + Vector 74 Occ=0.000000D+00 E= 2.639920D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.926849 6 Li s 25 -1.532354 1 Li dxy + 28 -1.469926 1 Li dyz 113 -1.407123 6 Li dxy + 116 -1.398429 6 Li dyz 73 -0.814108 5 Li s + 131 -0.788725 7 Li s 8 -0.755916 1 Li py + 96 0.583397 6 Li py 114 0.364824 6 Li dxz + + Vector 75 Occ=0.000000D+00 E= 2.764076D-01 + MO Center= -9.2D-01, -1.4D+00, -8.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.214495 2 H s 53 -3.926449 4 H s + 32 2.637731 2 H s 52 -2.447905 4 H s + 28 -1.538414 1 Li dyz 97 -1.486563 6 Li pz + 25 1.436771 1 Li dxy 95 1.414575 6 Li px + 124 -1.281894 7 Li px 9 -1.195760 1 Li pz + + Vector 76 Occ=0.000000D+00 E= 2.802164D-01 + MO Center= -7.7D-01, -1.6D+00, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.832725 2 H s 53 -6.917792 4 H s + 32 4.986359 2 H s 52 -4.184891 4 H s + 95 2.651185 6 Li px 97 -2.581898 6 Li pz + 124 -2.393219 7 Li px 131 -2.346982 7 Li s + 9 -2.197373 1 Li pz 73 2.135261 5 Li s + + Vector 77 Occ=0.000000D+00 E= 2.868495D-01 + MO Center= 8.8D-03, -1.2D+00, -3.5D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.132159 4 H s 94 -5.134318 6 Li s + 33 4.878233 2 H s 52 4.703722 4 H s + 32 4.635962 2 H s 10 -3.534364 1 Li s + 97 3.225582 6 Li pz 95 3.176676 6 Li px + 123 -2.820233 7 Li s 124 -2.734290 7 Li px + + Vector 78 Occ=0.000000D+00 E= 2.960961D-01 + MO Center= -2.5D-01, -1.3D+00, -3.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.673557 1 Li s 102 -11.435329 6 Li s + 10 -5.589648 1 Li s 6 -4.915579 1 Li s + 7 -4.261785 1 Li px 9 -3.959040 1 Li pz + 95 -3.413897 6 Li px 94 3.306153 6 Li s + 97 -3.268705 6 Li pz 73 -3.055198 5 Li s + + Vector 79 Occ=0.000000D+00 E= 3.161055D-01 + MO Center= -5.0D-01, -1.4D+00, -5.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.381527 4 H s 33 10.076184 2 H s + 69 6.703546 5 Li s 127 -6.601916 7 Li s + 52 -5.384701 4 H s 32 5.132726 2 H s + 65 4.243962 5 Li s 123 -4.182156 7 Li s + 68 3.891740 5 Li pz 97 -3.773226 6 Li pz + + Vector 80 Occ=0.000000D+00 E= 3.407077D-01 + MO Center= -3.2D-01, -1.2D-02, -4.9D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.866787 1 Li s 73 -5.497037 5 Li s + 131 -5.254662 7 Li s 53 -4.004188 4 H s + 65 3.678888 5 Li s 33 -3.479403 2 H s + 123 3.412973 7 Li s 69 3.291851 5 Li s + 127 2.935531 7 Li s 10 -2.709727 1 Li s + + Vector 81 Occ=0.000000D+00 E= 3.593851D-01 + MO Center= -1.7D-01, -4.6D-01, -1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.824428 6 Li s 73 -3.767055 5 Li s + 131 -3.421752 7 Li s 14 2.850634 1 Li s + 33 -2.839654 2 H s 53 -2.591776 4 H s + 10 -2.140065 1 Li s 6 -1.910246 1 Li s + 127 1.803496 7 Li s 94 -1.724839 6 Li s + + Vector 82 Occ=0.000000D+00 E= 3.635957D-01 + MO Center= -1.6D-01, 7.9D-01, -1.6D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.415105 6 Li s 131 -4.829446 7 Li s + 73 -4.308786 5 Li s 33 3.751008 2 H s + 53 3.681290 4 H s 98 -2.576309 6 Li s + 103 -1.968458 6 Li px 105 -1.915227 6 Li pz + 14 -1.786066 1 Li s 10 -1.420245 1 Li s + + Vector 83 Occ=0.000000D+00 E= 3.747523D-01 + MO Center= -3.0D-01, -1.2D+00, -2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.210089 1 Li s 131 -4.099758 7 Li s + 73 -3.521338 5 Li s 94 -3.056012 6 Li s + 102 2.606632 6 Li s 98 -2.249988 6 Li s + 115 1.456883 6 Li dyy 10 1.397981 1 Li s + 126 -1.315210 7 Li pz 66 -1.262609 5 Li px + + Vector 84 Occ=0.000000D+00 E= 3.818717D-01 + MO Center= -1.8D-01, -1.4D+00, -3.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.751390 5 Li s 131 -12.593668 7 Li s + 53 -5.742142 4 H s 33 5.639600 2 H s + 17 5.483102 1 Li pz 15 -5.437298 1 Li px + 123 2.388210 7 Li s 65 -2.318383 5 Li s + 32 2.278501 2 H s 52 -2.223190 4 H s + + Vector 85 Occ=0.000000D+00 E= 3.879268D-01 + MO Center= 2.5D-01, -9.8D-01, 3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.105995 6 Li py 92 -0.903801 6 Li py + 131 -0.835259 7 Li s 102 0.775626 6 Li s + 100 -0.670184 6 Li py 33 0.636863 2 H s + 125 0.572604 7 Li py 67 0.558168 5 Li py + 121 -0.527428 7 Li py 63 -0.512700 5 Li py + + Vector 86 Occ=0.000000D+00 E= 3.897337D-01 + MO Center= -2.8D-01, -1.3D+00, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.848091 6 Li s 14 -2.793949 1 Li s + 94 -1.556656 6 Li s 73 -1.373752 5 Li s + 33 -1.207292 2 H s 17 -1.071837 1 Li pz + 66 1.015657 5 Li px 126 1.004490 7 Li pz + 105 -0.972470 6 Li pz 115 0.948041 6 Li dyy + + Vector 87 Occ=0.000000D+00 E= 3.936269D-01 + MO Center= -9.6D-02, -1.3D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.660132 2 H s 53 -2.149413 4 H s + 131 -1.488824 7 Li s 73 1.160172 5 Li s + 11 0.937157 1 Li px 13 -0.882621 1 Li pz + 141 -0.824243 7 Li dxx 31 0.761937 2 H s + 99 0.756060 6 Li px 51 -0.669513 4 H s + + Vector 88 Occ=0.000000D+00 E= 4.091621D-01 + MO Center= -7.3D-01, -1.2D+00, 5.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.057527 6 Li py 125 -1.024889 7 Li py + 121 0.846727 7 Li py 92 -0.782167 6 Li py + 100 -0.749203 6 Li py 129 0.741085 7 Li py + 67 -0.595041 5 Li py 63 0.518863 5 Li py + 71 0.488684 5 Li py 104 0.422331 6 Li py + + Vector 89 Occ=0.000000D+00 E= 4.095675D-01 + MO Center= -4.1D-02, -1.5D+00, -1.4D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.300714 5 Li py 63 -1.014356 5 Li py + 125 -0.989646 7 Li py 71 -0.792452 5 Li py + 121 0.748671 7 Li py 129 0.555502 7 Li py + 28 0.527442 1 Li dyz 25 -0.466488 1 Li dxy + 75 0.325122 5 Li py 145 0.260097 7 Li dyz + + Vector 90 Occ=0.000000D+00 E= 4.139469D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.680380 2 H s 53 4.395729 4 H s + 26 3.357511 1 Li dxz 95 3.369187 6 Li px + 97 3.148722 6 Li pz 112 -2.778931 6 Li dxx + 7 2.732061 1 Li px 9 2.710029 1 Li pz + 117 -2.704476 6 Li dzz 114 -2.589034 6 Li dxz + + Vector 91 Occ=0.000000D+00 E= 4.322988D-01 + MO Center= -1.8D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.609627 2 H s 53 -5.524332 4 H s + 97 -3.239384 6 Li pz 95 2.942958 6 Li px + 32 2.783996 2 H s 52 -2.709359 4 H s + 73 -2.637829 5 Li s 69 2.550166 5 Li s + 131 2.557717 7 Li s 127 -2.485814 7 Li s + + Vector 92 Occ=0.000000D+00 E= 4.472777D-01 + MO Center= -5.7D-01, -1.0D+00, -6.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.753897 4 H s 33 6.571669 2 H s + 98 -4.559599 6 Li s 26 -4.432989 1 Li dxz + 68 -3.341973 5 Li pz 124 -3.193553 7 Li px + 88 -3.060468 5 Li dzz 141 -2.924562 7 Li dxx + 83 -2.732688 5 Li dxx 146 -2.670933 7 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.527070D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.160630 4 H s 33 2.082746 2 H s + 8 -1.746781 1 Li py 98 -1.731082 6 Li s + 4 1.259486 1 Li py 12 1.230205 1 Li py + 26 -1.005015 1 Li dxz 68 -0.934487 5 Li pz + 124 -0.888134 7 Li px 88 -0.806085 5 Li dzz + + Vector 94 Occ=0.000000D+00 E= 4.626212D-01 + MO Center= 5.1D-01, 3.5D+00, 5.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.769420 1 Li pz 52 -1.744806 4 H s + 32 1.715769 2 H s 7 1.661916 1 Li px + 13 1.247406 1 Li pz 11 -1.216888 1 Li px + 127 -1.055220 7 Li s 69 1.045667 5 Li s + 33 0.670009 2 H s 15 0.650632 1 Li px + + Vector 95 Occ=0.000000D+00 E= 4.744124D-01 + MO Center= -6.9D-01, -5.6D-01, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.341890 5 Li s 131 -7.260871 7 Li s + 33 -5.173312 2 H s 32 -5.072925 2 H s + 52 5.056828 4 H s 69 -5.042979 5 Li s + 127 5.019544 7 Li s 53 4.950799 4 H s + 9 4.038929 1 Li pz 7 -3.673467 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.975153D-01 + MO Center= -1.7D-01, 5.2D-01, -1.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.478908 1 Li dxx 29 3.447717 1 Li dzz + 102 3.144324 6 Li s 7 2.793518 1 Li px + 9 2.552559 1 Li pz 95 2.442818 6 Li px + 97 2.203886 6 Li pz 6 -1.953674 1 Li s + 52 -1.845423 4 H s 114 -1.801563 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.983800D-01 + MO Center= 3.0D-01, 1.5D+00, 3.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.816159 6 Li s 53 -4.038003 4 H s + 33 -3.827594 2 H s 94 2.575074 6 Li s + 112 -1.749302 6 Li dxx 7 1.713975 1 Li px + 117 -1.642261 6 Li dzz 9 1.562592 1 Li pz + 95 1.561686 6 Li px 99 -1.561483 6 Li px + + Vector 98 Occ=0.000000D+00 E= 5.329813D-01 + MO Center= 7.3D-01, 3.9D+00, 7.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.513440 3 H s 149 -3.477049 8 H s + 102 -3.282110 6 Li s 33 3.239822 2 H s + 53 3.113226 4 H s 14 3.082332 1 Li s + 98 -3.090839 6 Li s 150 2.827053 8 H s + 43 -2.747236 3 H s 32 1.855981 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.363296D-01 + MO Center= -3.1D-01, -1.3D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.720093 5 Li s 131 -3.421957 7 Li s + 124 2.831668 7 Li px 33 -2.693089 2 H s + 141 2.546050 7 Li dxx 65 2.532586 5 Li s + 7 2.330153 1 Li px 32 -2.201177 2 H s + 88 -2.200267 5 Li dzz 68 -2.152630 5 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.386797D-01 + MO Center= 3.9D-02, -6.0D-01, 9.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.106539 4 H s 33 7.563663 2 H s + 52 5.663254 4 H s 98 -5.328711 6 Li s + 32 5.037948 2 H s 102 4.437462 6 Li s + 112 -3.134285 6 Li dxx 95 2.930581 6 Li px + 117 -2.928593 6 Li dzz 29 -2.757209 1 Li dzz + + Vector 101 Occ=0.000000D+00 E= 6.196620D-01 + MO Center= 2.0D-01, -1.3D+00, -7.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.505139 4 H s 32 8.810320 2 H s + 97 -3.871105 6 Li pz 95 3.507463 6 Li px + 33 3.327921 2 H s 53 -3.230389 4 H s + 68 3.194557 5 Li pz 65 3.085632 5 Li s + 123 -2.968305 7 Li s 124 -2.809540 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.363547D-01 + MO Center= -1.2D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.708170 2 H s 52 7.458807 4 H s + 94 -5.967172 6 Li s 124 -3.654093 7 Li px + 6 -3.314571 1 Li s 68 -3.328322 5 Li pz + 33 3.277150 2 H s 95 3.192692 6 Li px + 97 2.752479 6 Li pz 123 -2.738205 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.650011D-01 + MO Center= -3.4D-02, -1.4D+00, 4.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.831612 2 H py 58 -0.807490 4 H py + 52 0.714452 4 H s 113 0.455330 6 Li dxy + 116 -0.454710 6 Li dyz 32 -0.355617 2 H s + 142 -0.344521 7 Li dxy 87 0.320785 5 Li dyz + 97 0.282282 6 Li pz 131 0.282337 7 Li s + + Vector 104 Occ=0.000000D+00 E= 7.001056D-01 + MO Center= 6.2D-03, -1.4D+00, -6.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.844093 4 H py 38 0.825228 2 H py + 53 -0.638745 4 H s 52 -0.601989 4 H s + 33 -0.517718 2 H s 102 0.492431 6 Li s + 98 0.484510 6 Li s 87 -0.437342 5 Li dyz + 142 -0.432873 7 Li dxy 96 -0.422493 6 Li py + + Vector 105 Occ=0.000000D+00 E= 7.594666D-01 + MO Center= -4.1D-01, -1.4D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.980623 2 H s 52 -2.727224 4 H s + 9 -1.739994 1 Li pz 7 1.710455 1 Li px + 24 1.385593 1 Li dxx 29 -1.331533 1 Li dzz + 95 0.930366 6 Li px 39 -0.865673 2 H pz + 57 0.868929 4 H px 97 -0.830408 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.104686D-01 + MO Center= 2.0D-01, -1.3D+00, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.294213 2 H s 53 -1.145931 4 H s + 95 1.060006 6 Li px 32 1.045992 2 H s + 97 -1.037701 6 Li pz 112 -1.035617 6 Li dxx + 117 1.036764 6 Li dzz 52 -0.996862 4 H s + 59 -0.811717 4 H pz 37 0.791222 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.235179D-01 + MO Center= -1.0D-01, -6.6D-01, -1.3D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.493954 1 Li s 52 -2.433379 4 H s + 32 -2.376684 2 H s 33 1.498327 2 H s + 53 1.444138 4 H s 98 -1.364976 6 Li s + 14 -1.276222 1 Li s 102 1.266123 6 Li s + 7 1.110380 1 Li px 9 1.065473 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311162D-01 + MO Center= 6.9D-01, 3.9D+00, 7.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.647026 6 Li s 98 -1.694589 6 Li s + 33 1.457407 2 H s 53 1.461421 4 H s + 131 -0.998667 7 Li s 6 0.909472 1 Li s + 73 -0.912837 5 Li s 32 -0.785163 2 H s + 52 -0.786113 4 H s 148 -0.714531 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.526997D-01 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844946 3 H px 49 -0.847001 3 H pz + 154 -0.845254 8 H px 156 0.846936 8 H pz + 33 0.345782 2 H s 53 -0.327391 4 H s + 32 0.288671 2 H s 52 -0.275768 4 H s + 95 0.169636 6 Li px 97 -0.169358 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.535012D-01 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179619 3 H py 155 -1.179593 8 H py + 102 -0.535201 6 Li s 94 -0.401105 6 Li s + 131 0.386688 7 Li s 73 0.380515 5 Li s + 32 0.343843 2 H s 52 0.341797 4 H s + 14 -0.236684 1 Li s 6 -0.177350 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.913967D-01 + MO Center= -1.6D-01, -1.4D+00, -8.8D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.598177 7 Li s 65 1.499675 5 Li s + 94 -1.133526 6 Li s 127 1.032451 7 Li s + 33 -1.004001 2 H s 53 -0.985530 4 H s + 115 0.990083 6 Li dyy 69 0.954771 5 Li s + 98 -0.954676 6 Li s 37 0.701402 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.114780D+00 + MO Center= -1.3D-01, -1.5D+00, -6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.015673 5 Li dxy 139 -0.862572 7 Li dyz + 81 0.774458 5 Li dyz 136 -0.687451 7 Li dxy + 110 -0.675051 6 Li dyz 107 0.518341 6 Li dxy + 84 -0.456825 5 Li dxy 145 0.390160 7 Li dyz + 87 -0.246665 5 Li dyz 142 0.218912 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.119009D+00 + MO Center= -4.2D-01, -1.4D+00, 1.8D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.931148 7 Li dyz 107 0.864867 6 Li dxy + 110 0.772241 6 Li dyz 78 -0.767429 5 Li dxy + 136 -0.688387 7 Li dxy 81 -0.558152 5 Li dyz + 145 0.425419 7 Li dyz 113 -0.418527 6 Li dxy + 116 -0.393645 6 Li dyz 84 0.348979 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.127244D+00 + MO Center= -1.4D+00, -1.5D+00, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.882025 6 Li s 98 1.474010 6 Li s + 102 -1.463838 6 Li s 33 -1.404948 2 H s + 137 0.890913 7 Li dxz 73 0.819248 5 Li s + 95 -0.819108 6 Li px 32 -0.806009 2 H s + 140 0.723195 7 Li dzz 115 -0.649323 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130546D+00 + MO Center= 2.2D-01, -1.5D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.321763 4 H s 33 -2.079397 2 H s + 131 -1.781916 7 Li s 73 1.576010 5 Li s + 52 1.094675 4 H s 79 -1.035916 5 Li dxz + 32 -0.913551 2 H s 97 0.898468 6 Li pz + 68 -0.757806 5 Li pz 137 0.752720 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134075D+00 + MO Center= 2.9D-01, -1.4D+00, -7.5D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.049265 6 Li dyz 78 1.016555 5 Li dxy + 107 0.947301 6 Li dxy 139 0.880517 7 Li dyz + 102 0.719243 6 Li s 116 -0.621784 6 Li dyz + 113 -0.588901 6 Li dxy 84 -0.511437 5 Li dxy + 145 -0.437760 7 Li dyz 73 -0.348240 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140027D+00 + MO Center= -1.0D-01, -1.4D+00, 1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.004087 7 Li dyz 107 0.961269 6 Li dxy + 78 -0.898113 5 Li dxy 110 -0.829534 6 Li dyz + 145 -0.529427 7 Li dyz 84 0.479282 5 Li dxy + 81 0.409159 5 Li dyz 136 -0.401332 7 Li dxy + 113 -0.371668 6 Li dxy 53 0.367950 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.142930D+00 + MO Center= -5.1D-01, -1.5D+00, -5.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.309503 1 Li s 14 -3.983247 1 Li s + 10 1.969781 1 Li s 27 -1.678863 1 Li dyy + 73 1.578430 5 Li s 131 1.544202 7 Li s + 123 -1.107604 7 Li s 29 -0.943232 1 Li dzz + 24 -0.934251 1 Li dxx 23 -0.903794 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146046D+00 + MO Center= 3.7D-01, -1.3D+00, 2.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.540900 6 Li s 6 -2.619654 1 Li s + 65 2.372644 5 Li s 123 2.244465 7 Li s + 53 -2.123123 4 H s 98 2.011842 6 Li s + 102 -1.809685 6 Li s 33 -1.790010 2 H s + 115 -1.686207 6 Li dyy 14 1.616950 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.160688D+00 + MO Center= -2.8D-01, -1.4D+00, -8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.903016 4 H s 33 2.871701 2 H s + 65 2.782560 5 Li s 123 -2.782169 7 Li s + 32 1.832259 2 H s 52 -1.799461 4 H s + 69 1.481818 5 Li s 127 -1.403723 7 Li s + 97 -0.990798 6 Li pz 95 0.977898 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.167052D+00 + MO Center= -6.2D-01, -1.5D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.218575 7 Li dxy 81 1.178821 5 Li dyz + 102 0.775131 6 Li s 142 -0.617401 7 Li dxy + 87 -0.597200 5 Li dyz 139 -0.529382 7 Li dyz + 78 -0.484340 5 Li dxy 107 0.482657 6 Li dxy + 110 0.448786 6 Li dyz 73 -0.391446 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175017D+00 + MO Center= 5.3D-01, -1.3D+00, 6.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.827285 1 Li s 108 1.782763 6 Li dxz + 94 -1.746423 6 Li s 123 1.599816 7 Li s + 114 -1.519536 6 Li dxz 14 -1.341786 1 Li s + 65 1.281795 5 Li s 102 1.027815 6 Li s + 97 0.741032 6 Li pz 95 0.713661 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.178988D+00 + MO Center= -2.4D-02, -1.4D+00, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.090262 5 Li dyz 136 -1.030904 7 Li dxy + 110 0.867119 6 Li dyz 107 -0.833055 6 Li dxy + 87 -0.613138 5 Li dyz 142 0.585160 7 Li dxy + 116 -0.546033 6 Li dyz 113 0.521550 6 Li dxy + 78 -0.327690 5 Li dxy 139 0.319460 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.192438D+00 + MO Center= -7.3D-01, -1.5D+00, -8.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.725029 5 Li s 123 -2.585027 7 Li s + 69 1.940739 5 Li s 127 -1.883586 7 Li s + 73 -1.714947 5 Li s 131 1.654164 7 Li s + 13 1.225210 1 Li pz 11 -1.212085 1 Li px + 86 -1.044203 5 Li dyy 85 -1.028395 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196480D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.356611 1 Li dyz 19 1.341764 1 Li dxy + 28 -0.781034 1 Li dyz 25 -0.772490 1 Li dxy + 14 -0.477797 1 Li s 94 -0.408499 6 Li s + 102 0.399938 6 Li s 20 -0.303355 1 Li dxz + 21 0.239629 1 Li dyy 26 0.227223 1 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.205761D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.341178 6 Li s 6 -3.811414 1 Li s + 10 -1.804826 1 Li s 112 -1.788512 6 Li dxx + 117 -1.789921 6 Li dzz 115 -1.707333 6 Li dyy + 27 1.686241 1 Li dyy 65 -1.661109 5 Li s + 26 -1.610137 1 Li dxz 123 -1.572341 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244980D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.420105 1 Li dxy 22 -1.412827 1 Li dyz + 25 -0.962898 1 Li dxy 28 0.961399 1 Li dyz + 145 0.381803 7 Li dyz 84 -0.375550 5 Li dxy + 87 0.224263 5 Li dyz 142 -0.216296 7 Li dxy + 67 0.206278 5 Li py 125 -0.205048 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276800D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.062411 5 Li s 131 -1.891765 7 Li s + 15 -1.191307 1 Li px 17 1.196815 1 Li pz + 33 1.006740 2 H s 52 1.006503 4 H s + 23 0.898039 1 Li dzz 18 -0.885540 1 Li dxx + 32 -0.804663 2 H s 53 -0.792264 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.331240D+00 + MO Center= -7.7D-01, -1.3D+00, -7.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.150378 5 Li s 123 5.132264 7 Li s + 14 4.177228 1 Li s 6 -3.581514 1 Li s + 94 -2.145049 6 Li s 131 -1.891147 7 Li s + 73 -1.789541 5 Li s 27 1.705247 1 Li dyy + 26 1.502549 1 Li dxz 33 -1.407689 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343894D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.372080 3 H s 148 -6.370951 8 H s + 47 2.768684 3 H px 49 2.769591 3 H pz + 154 2.769071 8 H px 156 2.769979 8 H pz + 14 1.679265 1 Li s 65 1.357385 5 Li s + 123 1.363349 7 Li s 149 -1.039223 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411579D+00 + MO Center= -3.1D-01, -1.4D+00, -5.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.470610 5 Li s 123 4.862410 7 Li s + 94 -3.263481 6 Li s 83 -2.211441 5 Li dxx + 86 -2.046538 5 Li dyy 146 -1.979277 7 Li dzz + 88 -1.963711 5 Li dzz 98 -1.930996 6 Li s + 144 -1.830229 7 Li dyy 141 -1.752518 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.452149D+00 + MO Center= -3.2D-01, -1.4D+00, 1.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.331873 7 Li s 65 -9.162978 5 Li s + 141 -3.773789 7 Li dxx 146 -3.790681 7 Li dzz + 144 -3.543294 7 Li dyy 83 3.355947 5 Li dxx + 88 3.363994 5 Li dzz 86 3.131624 5 Li dyy + 135 -2.187088 7 Li dxx 33 1.993746 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507335D+00 + MO Center= -4.5D-01, -1.5D+00, -6.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.462587 5 Li s 123 11.721129 7 Li s + 6 7.486674 1 Li s 94 6.167365 6 Li s + 88 -5.045124 5 Li dzz 141 -4.763650 7 Li dxx + 33 4.668644 2 H s 53 4.654143 4 H s + 83 -4.285285 5 Li dxx 86 -4.266047 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.536313D+00 + MO Center= 5.6D-01, -1.3D+00, 4.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.307248 6 Li s 112 -7.015929 6 Li dxx + 117 -7.004938 6 Li dzz 115 -6.299138 6 Li dyy + 6 6.157168 1 Li s 65 -6.157998 5 Li s + 123 -5.319020 7 Li s 109 -3.680840 6 Li dyy + 90 -3.429331 6 Li s 106 -3.053495 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.543151D+00 + MO Center= -5.5D-01, -1.5D+00, -3.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.714298 7 Li s 65 12.264677 5 Li s + 141 4.672139 7 Li dxx 88 -4.517104 5 Li dzz + 146 4.320192 7 Li dzz 83 -4.155991 5 Li dxx + 144 4.059669 7 Li dyy 86 -3.925918 5 Li dyy + 138 2.421208 7 Li dyy 80 -2.327018 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.632265D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.325783 1 Li s 24 -7.768765 1 Li dxx + 29 -7.788864 1 Li dzz 94 -7.646163 6 Li s + 27 -6.474213 1 Li dyy 21 -3.980937 1 Li dyy + 2 -3.661726 1 Li s 112 3.498703 6 Li dxx + 117 3.508830 6 Li dzz 18 -3.255438 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.251362D+00 + MO Center= 8.4D-01, 4.6D+00, 8.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.063099 6 Li s 131 -1.474863 7 Li s + 148 -1.444052 8 H s 41 -1.417956 3 H s + 73 -1.407529 5 Li s 33 1.198935 2 H s + 53 1.179848 4 H s 147 1.128186 8 H s + 40 1.118527 3 H s 42 1.043471 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368524D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.712430 3 H s 148 -3.696141 8 H s + 102 2.015666 6 Li s 42 -1.971925 3 H s + 149 1.964604 8 H s 14 -1.617918 1 Li s + 150 -1.361030 8 H s 43 1.331701 3 H s + 40 -1.104065 3 H s 147 1.093673 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.429738D+00 + MO Center= 2.2D-01, -1.4D+00, -2.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.371108 4 H s 32 4.454585 2 H s + 51 -2.418732 4 H s 31 -1.991381 2 H s + 68 -1.765449 5 Li pz 124 -1.472748 7 Li px + 97 1.462770 6 Li pz 53 1.389701 4 H s + 117 -1.360910 6 Li dzz 50 1.299913 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.447016D+00 + MO Center= -2.2D-01, -1.4D+00, 2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.444920 2 H s 52 -4.362627 4 H s + 31 -2.384381 2 H s 51 1.926180 4 H s + 95 1.785632 6 Li px 33 1.622417 2 H s + 124 -1.618839 7 Li px 97 -1.517220 6 Li pz + 30 1.294874 2 H s 68 1.270742 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.235307D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.965084 6 Li s 41 -0.561038 3 H s + 148 -0.547338 8 H s 44 -0.515423 3 H px + 46 -0.515584 3 H pz 151 0.517342 8 H px + 153 0.517528 8 H pz 98 -0.441458 6 Li s + 131 -0.439075 7 Li s 73 -0.422652 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544525D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.724254 7 Li s 73 0.712170 5 Li s + 44 0.592388 3 H px 46 -0.592682 3 H pz + 151 0.587999 8 H px 153 -0.588228 8 H pz + 47 -0.284892 3 H px 49 0.285058 3 H pz + 154 -0.281397 8 H px 156 0.281497 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.565126D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.412861 6 Li s 33 -1.156899 2 H s + 53 -1.136993 4 H s 152 -0.829967 8 H py + 45 -0.825634 3 H py 48 0.406823 3 H py + 155 0.406605 8 H py 14 0.354598 1 Li s + 99 -0.344500 6 Li px 101 -0.342225 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698087D+00 + MO Center= -5.5D-03, -1.4D+00, -8.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878832 2 H py 55 -0.873589 4 H py + 38 -0.553620 2 H py 58 0.548783 4 H py + 116 0.135104 6 Li dyz 113 -0.133617 6 Li dxy + 142 0.100531 7 Li dxy 87 -0.099525 5 Li dyz + 34 -0.082085 2 H px 52 -0.078445 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.722526D+00 + MO Center= 6.4D-03, -1.4D+00, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877576 2 H py 55 0.881614 4 H py + 38 -0.568772 2 H py 58 -0.569789 4 H py + 53 0.189099 4 H s 98 -0.163816 6 Li s + 96 0.153088 6 Li py 33 0.149490 2 H s + 87 0.131724 5 Li dyz 142 0.131105 7 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825979D+00 + MO Center= 1.3D-01, -1.4D+00, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.493774 1 Li s 54 -0.907349 4 H px + 36 -0.751058 2 H pz 57 0.682144 4 H px + 7 0.635827 1 Li px 10 -0.604655 1 Li s + 52 -0.599443 4 H s 39 0.565308 2 H pz + 9 0.511123 1 Li pz 102 0.472989 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.837510D+00 + MO Center= -1.8D-01, -1.4D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.965471 2 H pz 131 0.944323 7 Li s + 73 -0.929818 5 Li s 54 -0.827922 4 H px + 32 0.747308 2 H s 39 -0.734591 2 H pz + 52 -0.692345 4 H s 9 -0.684652 1 Li pz + 57 0.628184 4 H px 7 0.578147 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.847467D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.643877 8 H px 153 0.643930 8 H pz + 44 0.639938 3 H px 46 -0.639967 3 H pz + 47 -0.465141 3 H px 49 0.465158 3 H pz + 154 0.466851 8 H px 156 -0.466894 8 H pz + 73 0.076029 5 Li s 131 -0.072338 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848233D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.900002 3 H py 152 -0.894431 8 H py + 48 -0.654608 3 H py 155 0.649797 8 H py + 102 0.219013 6 Li s 131 -0.155715 7 Li s + 73 -0.144236 5 Li s 151 0.099072 8 H px + 153 0.097338 8 H pz 44 -0.096277 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.994549D+00 + MO Center= 5.3D-01, -1.4D+00, -5.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.514862 5 Li s 56 -1.103482 4 H pz + 59 1.001266 4 H pz 123 -0.813358 7 Li s + 94 -0.759534 6 Li s 34 0.665693 2 H px + 37 -0.607993 2 H px 86 -0.455007 5 Li dyy + 131 0.444723 7 Li s 73 -0.415478 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.003968D+00 + MO Center= -5.0D-01, -1.4D+00, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.762934 6 Li s 123 -1.567490 7 Li s + 34 1.030400 2 H px 37 -0.945938 2 H px + 65 -0.924015 5 Li s 115 -0.762759 6 Li dyy + 117 -0.623579 6 Li dzz 6 0.565954 1 Li s + 56 0.544233 4 H pz 112 -0.531206 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316319D+00 + MO Center= -2.7D-01, -1.4D+00, -1.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.119872 6 Li s 123 2.991782 7 Li s + 65 2.898379 5 Li s 6 -1.555382 1 Li s + 33 -0.969794 2 H s 53 -0.934626 4 H s + 89 -0.927699 6 Li s 118 -0.869190 7 Li s + 60 -0.838102 5 Li s 90 0.740373 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338193D+00 + MO Center= -6.9D-01, -1.5D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.339319 5 Li s 123 -3.302902 7 Li s + 60 -1.142938 5 Li s 118 1.134313 7 Li s + 61 0.911547 5 Li s 119 -0.906746 7 Li s + 73 0.856574 5 Li s 131 -0.852400 7 Li s + 83 -0.835860 5 Li dxx 86 -0.835944 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372818D+00 + MO Center= -7.8D-01, -1.5D+00, -8.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.287916 1 Li s 65 1.653103 5 Li s + 123 1.580702 7 Li s 1 -1.233776 1 Li s + 102 -1.039354 6 Li s 2 1.019959 1 Li s + 98 0.849285 6 Li s 27 -0.822365 1 Li dyy + 24 -0.769404 1 Li dxx 29 -0.766596 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427692D+00 + MO Center= 1.1D-01, -1.3D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.652086 1 Li s 94 2.654073 6 Li s + 89 -1.197080 6 Li s 90 1.074428 6 Li s + 1 -0.863252 1 Li s 106 -0.713627 6 Li dxx + 111 -0.709026 6 Li dzz 27 -0.691655 1 Li dyy + 24 -0.673236 1 Li dxx 2 0.668838 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.036620D+00 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631777 3 H s 148 -1.633909 8 H s + 47 0.927894 3 H px 49 0.928198 3 H pz + 154 0.927142 8 H px 156 0.927433 8 H pz + 44 -0.816003 3 H px 46 -0.816271 3 H pz + 151 -0.815122 8 H px 153 -0.815376 8 H pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.781889D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.586964 7 Li s 119 0.436875 7 Li s + 123 0.069159 7 Li s 33 0.055236 2 H s + 131 -0.051505 7 Li s 141 -0.039687 7 Li dxx + 146 -0.034388 7 Li dzz 144 -0.032135 7 Li dyy + 98 -0.029461 6 Li s 32 0.028301 2 H s + + Vector 2 Occ=1.000000D+00 E=-1.781288D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.586968 5 Li s 61 0.436850 5 Li s + 65 0.069912 5 Li s 53 0.053079 4 H s + 73 -0.050326 5 Li s 88 -0.039960 5 Li dzz + 83 -0.034405 5 Li dxx 86 -0.032188 5 Li dyy + 98 -0.029125 6 Li s 52 0.028073 4 H s + + Vector 3 Occ=1.000000D+00 E=-1.771808D+00 + MO Center= 9.8D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.587385 6 Li s 90 0.434258 6 Li s + 94 0.074932 6 Li s 33 0.048902 2 H s + 53 0.047432 4 H s 112 -0.045744 6 Li dxx + 117 -0.045746 6 Li dzz 115 -0.037611 6 Li dyy + 102 -0.031289 6 Li s 32 0.026032 2 H s + + Vector 4 Occ=1.000000D+00 E=-1.751351D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587404 1 Li s 2 0.432844 1 Li s + 6 0.100145 1 Li s 29 -0.049679 1 Li dzz + 24 -0.049334 1 Li dxx 27 -0.041073 1 Li dyy + 14 -0.039699 1 Li s 98 -0.027127 6 Li s + 10 0.025913 1 Li s + + Vector 5 Occ=1.000000D+00 E=-3.363318D-01 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.247231 3 H s 148 0.247593 8 H s + 42 0.192381 3 H s 40 0.182106 3 H s + 147 0.181754 8 H s 149 0.182478 8 H s + 102 0.150656 6 Li s 73 -0.068472 5 Li s + 131 -0.067067 7 Li s 98 0.058431 6 Li s + + Vector 6 Occ=1.000000D+00 E=-2.899743D-01 + MO Center= -1.0D-01, -1.4D+00, 2.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.362064 2 H s 52 0.333646 4 H s + 31 0.171565 2 H s 6 0.163817 1 Li s + 51 0.159500 4 H s 94 0.145347 6 Li s + 30 0.119663 2 H s 50 0.111473 4 H s + 90 -0.084490 6 Li s 123 0.083551 7 Li s + + Vector 7 Occ=1.000000D+00 E=-2.628468D-01 + MO Center= 3.9D-02, -1.4D+00, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.379447 4 H s 32 0.360293 2 H s + 51 -0.190925 4 H s 31 0.180628 2 H s + 65 -0.132544 5 Li s 50 -0.128047 4 H s + 123 0.124178 7 Li s 30 0.120880 2 H s + 61 0.059431 5 Li s 119 -0.056695 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.582377D-01 + MO Center= -1.6D+00, -1.6D+00, -3.2D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.505578 7 Li s 123 0.464453 7 Li s + 69 0.408291 5 Li s 65 0.368467 5 Li s + 102 -0.315739 6 Li s 131 0.248894 7 Li s + 33 -0.244931 2 H s 124 -0.202542 7 Li px + 53 -0.185262 4 H s 68 -0.158105 5 Li pz + + Vector 9 Occ=0.000000D+00 E=-1.551491D-01 + MO Center= -2.7D-01, -1.6D+00, -1.6D+00, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.561182 5 Li s 131 -0.526160 7 Li s + 65 0.459594 5 Li s 69 0.443460 5 Li s + 123 -0.368093 7 Li s 127 -0.348815 7 Li s + 17 0.245765 1 Li pz 53 -0.246151 4 H s + 15 -0.230585 1 Li px 68 -0.230871 5 Li pz + + Vector 10 Occ=0.000000D+00 E=-1.456714D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.774557 6 Li s 14 -0.556650 1 Li s + 102 0.378301 6 Li s 94 0.271007 6 Li s + 10 -0.256284 1 Li s 6 -0.176453 1 Li s + 97 0.146716 6 Li pz 95 0.142867 6 Li px + 73 0.139674 5 Li s 114 0.130714 6 Li dxz + + Vector 11 Occ=0.000000D+00 E=-1.252683D-01 + MO Center= -2.1D-01, -1.6D+00, -1.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.339556 6 Li py 98 0.314563 6 Li s + 102 -0.293660 6 Li s 14 0.254716 1 Li s + 129 -0.208004 7 Li py 71 -0.193982 5 Li py + 53 -0.174698 4 H s 33 -0.167979 2 H s + 12 -0.127736 1 Li py 125 -0.121589 7 Li py + + Vector 12 Occ=0.000000D+00 E=-1.229237D-01 + MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.150488 1 Li s 10 0.906388 1 Li s + 73 -0.470146 5 Li s 131 -0.414373 7 Li s + 53 -0.287456 4 H s 33 -0.275549 2 H s + 6 0.211458 1 Li s 130 -0.182561 7 Li pz + 70 -0.179632 5 Li px 102 -0.157512 6 Li s + + Vector 13 Occ=0.000000D+00 E=-1.080227D-01 + MO Center= 1.7D-01, -1.4D+00, 1.4D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.587132 2 H s 53 -0.580664 4 H s + 99 0.448143 6 Li px 101 -0.447883 6 Li pz + 70 0.333259 5 Li px 130 -0.330016 7 Li pz + 131 0.322609 7 Li s 73 -0.310504 5 Li s + 105 -0.158529 6 Li pz 103 0.149535 6 Li px + + Vector 14 Occ=0.000000D+00 E=-1.037538D-01 + MO Center= -7.0D-01, -1.5D+00, -7.6D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.500664 5 Li py 129 -0.500805 7 Li py + 131 -0.448733 7 Li s 73 0.440860 5 Li s + 125 -0.193976 7 Li py 67 0.192104 5 Li py + 17 0.163667 1 Li pz 15 -0.160615 1 Li px + 63 0.091099 5 Li py 121 -0.090359 7 Li py + + Vector 15 Occ=0.000000D+00 E=-8.989134D-02 + MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.984135 2 H s 53 0.981198 4 H s + 100 0.851252 6 Li py 43 -0.647563 3 H s + 150 0.568265 8 H s 98 -0.520985 6 Li s + 14 -0.414974 1 Li s 127 -0.385265 7 Li s + 69 -0.373971 5 Li s 12 -0.363414 1 Li py + + Vector 16 Occ=0.000000D+00 E=-8.716931D-02 + MO Center= 4.1D-01, -8.2D-01, 3.7D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.730219 6 Li s 14 -1.847676 1 Li s + 33 -0.897959 2 H s 53 -0.895961 4 H s + 103 -0.535313 6 Li px 105 -0.526193 6 Li pz + 100 0.508236 6 Li py 127 0.496503 7 Li s + 69 0.483331 5 Li s 128 0.473480 7 Li px + + Vector 17 Occ=0.000000D+00 E=-7.645704D-02 + MO Center= 4.4D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.946538 7 Li s 73 2.815267 5 Li s + 53 -1.490502 4 H s 33 1.451392 2 H s + 17 1.226932 1 Li pz 15 -1.172490 1 Li px + 101 -0.825587 6 Li pz 99 0.807246 6 Li px + 69 0.690350 5 Li s 127 -0.692282 7 Li s + + Vector 18 Occ=0.000000D+00 E=-7.442752D-02 + MO Center= -4.1D-01, -4.9D-01, -4.2D-01, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.333322 1 Li s 73 -3.119044 5 Li s + 131 -2.857237 7 Li s 102 -1.807073 6 Li s + 15 1.250793 1 Li px 17 1.130367 1 Li pz + 33 -0.834906 2 H s 53 -0.814039 4 H s + 43 0.730557 3 H s 76 -0.711144 5 Li pz + + Vector 19 Occ=0.000000D+00 E=-7.161684D-02 + MO Center= 7.2D-02, 9.9D-04, 6.1D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.867409 6 Li s 73 -1.678095 5 Li s + 131 -1.569947 7 Li s 14 -1.042591 1 Li s + 12 -0.876715 1 Li py 150 0.819544 8 H s + 43 -0.775620 3 H s 103 -0.777985 6 Li px + 105 -0.756475 6 Li pz 16 -0.596151 1 Li py + + Vector 20 Occ=0.000000D+00 E=-6.488283D-02 + MO Center= 1.4D+00, -5.6D-01, 1.4D+00, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.215642 6 Li s 14 -4.041408 1 Li s + 150 0.890558 8 H s 12 0.770818 1 Li py + 43 -0.764966 3 H s 73 -0.737246 5 Li s + 103 -0.658691 6 Li px 105 -0.650865 6 Li pz + 131 -0.635550 7 Li s 17 -0.616261 1 Li pz + + Vector 21 Occ=0.000000D+00 E=-6.086701D-02 + MO Center= -1.1D-01, -8.4D-01, -8.2D-02, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.392674 6 Li s 98 2.813809 6 Li s + 14 -2.039877 1 Li s 33 -1.930901 2 H s + 53 -1.888986 4 H s 43 -1.087133 3 H s + 101 -0.900531 6 Li pz 99 -0.888221 6 Li px + 73 -0.781901 5 Li s 150 0.741252 8 H s + + Vector 22 Occ=0.000000D+00 E=-5.612115D-02 + MO Center= 3.4D-01, -9.8D-01, 5.8D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -8.692553 7 Li s 73 8.327713 5 Li s + 17 1.837367 1 Li pz 132 -1.789721 7 Li px + 15 -1.779880 1 Li px 103 -1.739882 6 Li px + 76 1.724045 5 Li pz 105 1.684748 6 Li pz + 69 1.521952 5 Li s 127 -1.526482 7 Li s + + Vector 23 Occ=0.000000D+00 E=-5.389069D-02 + MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.292455 6 Li s 73 -3.058574 5 Li s + 131 -2.027027 7 Li s 10 -0.890873 1 Li s + 105 -0.867341 6 Li pz 103 -0.701373 6 Li px + 98 0.663401 6 Li s 127 0.519338 7 Li s + 76 -0.490672 5 Li pz 150 0.484908 8 H s + + Vector 24 Occ=0.000000D+00 E=-5.013126D-02 + MO Center= 1.6D+00, 3.5D-01, 1.6D+00, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 13.343052 6 Li s 14 -9.258684 1 Li s + 98 3.184904 6 Li s 105 -2.686932 6 Li pz + 103 -2.588348 6 Li px 73 -2.557559 5 Li s + 10 -2.492166 1 Li s 150 2.145749 8 H s + 43 -2.126971 3 H s 17 -1.828148 1 Li pz + + Vector 25 Occ=0.000000D+00 E=-4.882446D-02 + MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.903011 7 Li s 73 7.489031 5 Li s + 15 -2.480219 1 Li px 17 2.439651 1 Li pz + 132 -1.879504 7 Li px 76 1.802324 5 Li pz + 127 -1.762349 7 Li s 69 1.733005 5 Li s + 134 1.429388 7 Li pz 74 -1.331073 5 Li px + + Vector 26 Occ=0.000000D+00 E=-4.751739D-02 + MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.075184 1 Li s 131 -3.351043 7 Li s + 10 2.784979 1 Li s 73 -2.728399 5 Li s + 102 1.356833 6 Li s 98 1.336112 6 Li s + 134 1.157026 7 Li pz 33 -1.134444 2 H s + 53 -1.123428 4 H s 74 1.067216 5 Li px + + Vector 27 Occ=0.000000D+00 E=-4.458890D-02 + MO Center= 6.8D-01, -1.2D+00, 3.7D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.784152 7 Li s 73 20.611860 5 Li s + 17 7.220306 1 Li pz 15 -7.084791 1 Li px + 134 3.536354 7 Li pz 74 -3.513588 5 Li px + 76 2.848509 5 Li pz 132 -2.817316 7 Li px + 103 -2.533740 6 Li px 105 2.502859 6 Li pz + + Vector 28 Occ=0.000000D+00 E=-4.276400D-02 + MO Center= -7.2D-01, -1.6D+00, -6.5D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.307483 7 Li s 73 2.174864 5 Li s + 17 1.277772 1 Li pz 15 -1.252944 1 Li px + 133 -1.125274 7 Li py 75 1.080020 5 Li py + 134 0.657322 7 Li pz 74 -0.625442 5 Li px + 53 0.415159 4 H s 69 -0.398481 5 Li s + + Vector 29 Occ=0.000000D+00 E=-3.838755D-02 + MO Center= 4.6D-01, -1.5D+00, 4.2D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 41.618514 1 Li s 102 -20.539297 6 Li s + 73 -10.437345 5 Li s 131 -10.476077 7 Li s + 10 5.945254 1 Li s 17 4.726984 1 Li pz + 15 4.681855 1 Li px 103 3.975891 6 Li px + 105 3.925955 6 Li pz 98 -3.829906 6 Li s + + Vector 30 Occ=0.000000D+00 E=-3.568472D-02 + MO Center= -9.0D-01, -2.4D+00, -8.8D-01, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.999386 6 Li s 131 -6.029346 7 Li s + 73 -5.604729 5 Li s 98 4.201493 6 Li s + 33 -1.844563 2 H s 53 -1.804316 4 H s + 14 -1.755658 1 Li s 15 -1.741761 1 Li px + 104 -1.742531 6 Li py 17 -1.633704 1 Li pz + + Vector 31 Occ=0.000000D+00 E=-3.149178D-02 + MO Center= -1.3D+00, -1.1D+00, -1.4D+00, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.295448 1 Li s 73 -9.829661 5 Li s + 131 -9.657962 7 Li s 76 -3.505114 5 Li pz + 15 3.441436 1 Li px 132 -3.431569 7 Li px + 17 3.362084 1 Li pz 98 -2.581821 6 Li s + 16 1.456812 1 Li py 10 1.107054 1 Li s + + Vector 32 Occ=0.000000D+00 E=-2.884098D-02 + MO Center= 2.3D-01, 2.7D-01, 2.1D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.363488 6 Li s 14 -17.624464 1 Li s + 73 -6.460712 5 Li s 131 -5.855291 7 Li s + 103 -5.533270 6 Li px 105 -5.399279 6 Li pz + 33 3.714281 2 H s 53 3.641849 4 H s + 17 -3.450328 1 Li pz 15 -3.097692 1 Li px + + Vector 33 Occ=0.000000D+00 E=-2.774474D-02 + MO Center= -1.6D+00, -5.5D-01, -1.5D+00, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 22.647889 6 Li s 14 -18.495211 1 Li s + 16 -3.434049 1 Li py 98 3.239549 6 Li s + 103 -3.129208 6 Li px 105 -3.070252 6 Li pz + 131 -2.869599 7 Li s 15 -2.554599 1 Li px + 17 -2.135445 1 Li pz 132 -1.960154 7 Li px + + Vector 34 Occ=0.000000D+00 E=-2.637752D-02 + MO Center= -3.8D-01, -2.1D+00, -4.0D-01, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.734797 6 Li s 14 -4.280783 1 Li s + 33 -3.818721 2 H s 53 -3.626999 4 H s + 73 3.330082 5 Li s 16 3.148179 1 Li py + 75 -2.250503 5 Li py 133 -2.223039 7 Li py + 69 1.930110 5 Li s 127 1.937600 7 Li s + + Vector 35 Occ=0.000000D+00 E=-2.570171D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -18.377893 7 Li s 73 17.291909 5 Li s + 17 10.444628 1 Li pz 15 -10.027700 1 Li px + 134 5.826625 7 Li pz 74 -5.466931 5 Li px + 103 3.689962 6 Li px 105 -3.649810 6 Li pz + 53 2.172827 4 H s 33 -1.936358 2 H s + + Vector 36 Occ=0.000000D+00 E=-2.452066D-02 + MO Center= -2.2D+00, -1.9D+00, -2.1D+00, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -50.157031 7 Li s 73 49.167820 5 Li s + 17 19.466706 1 Li pz 15 -18.836869 1 Li px + 132 -7.862030 7 Li px 76 7.773628 5 Li pz + 134 7.201565 7 Li pz 74 -6.837899 5 Li px + 105 4.567422 6 Li pz 103 -4.432357 6 Li px + + Vector 37 Occ=0.000000D+00 E=-2.199868D-02 + MO Center= 4.1D-01, -1.2D+00, 4.4D-01, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 46.631787 1 Li s 131 -23.274711 7 Li s + 73 -22.401288 5 Li s 134 5.938038 7 Li pz + 74 5.633736 5 Li px 76 -4.589963 5 Li pz + 132 -4.374051 7 Li px 10 -3.809688 1 Li s + 98 2.426469 6 Li s 17 2.121668 1 Li pz + + Vector 38 Occ=0.000000D+00 E=-2.023410D-02 + MO Center= -2.0D-01, -1.2D+00, -1.6D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.889323 6 Li s 131 -12.805346 7 Li s + 73 -12.247421 5 Li s 10 5.390503 1 Li s + 103 -4.704981 6 Li px 105 -4.607416 6 Li pz + 98 -4.330846 6 Li s 15 -3.995838 1 Li px + 17 -3.788940 1 Li pz 134 3.280730 7 Li pz + + Vector 39 Occ=0.000000D+00 E=-1.697225D-02 + MO Center= -7.7D-01, -1.5D+00, -1.0D+00, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 80.840969 5 Li s 131 -79.142732 7 Li s + 17 41.602724 1 Li pz 15 -41.027525 1 Li px + 74 -15.911848 5 Li px 134 15.698794 7 Li pz + 76 6.547477 5 Li pz 132 -5.938531 7 Li px + 14 -2.180146 1 Li s 105 -1.488280 6 Li pz + + Vector 40 Occ=0.000000D+00 E=-9.675978D-03 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -28.458017 7 Li s 73 27.165900 5 Li s + 17 15.519614 1 Li pz 15 -14.892817 1 Li px + 69 6.074574 5 Li s 127 -5.961396 7 Li s + 11 -4.730510 1 Li px 13 4.681416 1 Li pz + 134 4.544359 7 Li pz 74 -4.230327 5 Li px + + Vector 41 Occ=0.000000D+00 E=-7.184450D-03 + MO Center= -1.0D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.655632 1 Li s 73 -17.195256 5 Li s + 131 -14.352446 7 Li s 98 4.584850 6 Li s + 10 -3.988874 1 Li s 15 3.846922 1 Li px + 74 3.328792 5 Li px 76 -3.227658 5 Li pz + 132 -2.966608 7 Li px 134 2.940689 7 Li pz + + Vector 42 Occ=0.000000D+00 E=-1.037715D-03 + MO Center= -1.4D-01, -2.2D+00, -3.8D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.353741 1 Li s 73 -4.231257 5 Li s + 131 -3.959301 7 Li s 102 2.727824 6 Li s + 10 -1.495653 1 Li s 98 1.387819 6 Li s + 16 1.262958 1 Li py 76 -0.989749 5 Li pz + 132 -0.942964 7 Li px 150 -0.912190 8 H s + + Vector 43 Occ=0.000000D+00 E= 8.419852D-03 + MO Center= 1.3D-01, 3.3D-01, 1.6D-01, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.996519 6 Li s 14 -16.191204 1 Li s + 105 -3.434188 6 Li pz 103 -3.404246 6 Li px + 10 -2.986766 1 Li s 98 -2.324944 6 Li s + 33 2.131977 2 H s 53 2.006578 4 H s + 127 -1.833966 7 Li s 69 -1.578296 5 Li s + + Vector 44 Occ=0.000000D+00 E= 1.160504D-02 + MO Center= -2.3D-01, -3.8D-01, -1.6D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 18.242826 6 Li s 14 -15.330153 1 Li s + 98 3.901714 6 Li s 17 -3.554949 1 Li pz + 103 -3.443867 6 Li px 105 -3.082536 6 Li pz + 69 -2.994071 5 Li s 127 -2.787483 7 Li s + 15 -2.676962 1 Li px 72 -2.390617 5 Li pz + + Vector 45 Occ=0.000000D+00 E= 1.278278D-02 + MO Center= -7.6D-01, -1.1D+00, -8.3D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.622531 5 Li s 131 -3.548066 7 Li s + 15 -2.514973 1 Li px 17 2.459939 1 Li pz + 129 -1.453615 7 Li py 71 1.444512 5 Li py + 133 0.997351 7 Li py 75 -0.980017 5 Li py + 67 -0.953770 5 Li py 125 0.944157 7 Li py + + Vector 46 Occ=0.000000D+00 E= 1.368516D-02 + MO Center= -1.3D+00, -2.0D+00, -1.4D+00, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.743815 7 Li s 73 16.346915 5 Li s + 17 12.846415 1 Li pz 15 -12.409789 1 Li px + 134 3.879854 7 Li pz 74 -3.757438 5 Li px + 127 -3.306486 7 Li s 103 3.238878 6 Li px + 69 3.159145 5 Li s 105 -3.088152 6 Li pz + + Vector 47 Occ=0.000000D+00 E= 1.820502D-02 + MO Center= 3.4D-01, -1.1D+00, 4.1D-01, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.520035 1 Li s 131 -23.240443 7 Li s + 73 -22.556894 5 Li s 102 9.731907 6 Li s + 132 -5.207682 7 Li px 76 -5.108501 5 Li pz + 134 3.468582 7 Li pz 74 3.311310 5 Li px + 10 -3.233378 1 Li s 17 2.357338 1 Li pz + + Vector 48 Occ=0.000000D+00 E= 2.171759D-02 + MO Center= -5.3D-01, -1.1D+00, -6.3D-01, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 43.320690 6 Li s 14 -32.553351 1 Li s + 98 -8.379676 6 Li s 103 -7.117718 6 Li px + 105 -7.133680 6 Li pz 15 -5.756970 1 Li px + 17 -5.723502 1 Li pz 73 -5.708432 5 Li s + 10 5.493358 1 Li s 131 -5.457091 7 Li s + + Vector 49 Occ=0.000000D+00 E= 2.574032D-02 + MO Center= 1.5D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.594152 6 Li s 131 -5.411081 7 Li s + 73 -5.058176 5 Li s 14 -3.913859 1 Li s + 103 -2.208484 6 Li px 105 -2.139100 6 Li pz + 98 -1.760476 6 Li s 100 1.731864 6 Li py + 104 -1.549134 6 Li py 132 -1.467630 7 Li px + + Vector 50 Occ=0.000000D+00 E= 3.009381D-02 + MO Center= -4.1D-01, -1.5D+00, -4.5D-01, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.004884 5 Li s 131 -23.547050 7 Li s + 17 8.549834 1 Li pz 15 -8.445913 1 Li px + 127 4.757592 7 Li s 69 -4.727500 5 Li s + 76 4.080112 5 Li pz 132 -3.961640 7 Li px + 103 -3.071737 6 Li px 105 3.057550 6 Li pz + + Vector 51 Occ=0.000000D+00 E= 3.203877D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 49.275145 5 Li s 131 -48.952178 7 Li s + 17 23.940061 1 Li pz 15 -23.667928 1 Li px + 134 9.362468 7 Li pz 74 -9.288910 5 Li px + 69 -8.226813 5 Li s 127 8.159810 7 Li s + 13 -6.670247 1 Li pz 11 6.604431 1 Li px + + Vector 52 Occ=0.000000D+00 E= 4.080643D-02 + MO Center= -7.0D-01, -1.3D+00, -7.2D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.037275 6 Li s 73 -2.980831 5 Li s + 131 -2.909703 7 Li s 12 -2.454886 1 Li py + 16 2.166188 1 Li py 14 1.967367 1 Li s + 8 1.268092 1 Li py 98 -1.153351 6 Li s + 100 0.990381 6 Li py 75 -0.979777 5 Li py + + Vector 53 Occ=0.000000D+00 E= 4.465629D-02 + MO Center= -1.6D+00, -1.9D+00, -1.7D+00, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.512582 1 Li s 73 -15.447755 5 Li s + 131 -14.848567 7 Li s 10 -5.059083 1 Li s + 98 -4.974932 6 Li s 33 3.786418 2 H s + 74 3.730105 5 Li px 134 3.648384 7 Li pz + 53 3.593817 4 H s 102 3.371738 6 Li s + + Vector 54 Occ=0.000000D+00 E= 5.311448D-02 + MO Center= -2.1D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.668466 7 Li s 53 3.688960 4 H s + 73 -3.419140 5 Li s 17 -2.183091 1 Li pz + 15 2.080358 1 Li px 69 -1.773993 5 Li s + 33 -1.692787 2 H s 14 -1.204218 1 Li s + 98 -0.949714 6 Li s 10 0.899038 1 Li s + + Vector 55 Occ=0.000000D+00 E= 5.632605D-02 + MO Center= -2.0D-01, -1.3D+00, 9.4D-02, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.645005 1 Li s 33 -9.485927 2 H s + 98 9.163958 6 Li s 10 -8.185772 1 Li s + 53 -7.960082 4 H s 73 -5.666787 5 Li s + 127 5.383270 7 Li s 69 4.665807 5 Li s + 131 -3.233605 7 Li s 99 -2.539025 6 Li px + + Vector 56 Occ=0.000000D+00 E= 6.070447D-02 + MO Center= -2.1D-01, -1.6D+00, -3.9D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.398733 7 Li s 73 12.310860 5 Li s + 53 -11.242720 4 H s 33 11.031545 2 H s + 17 7.462969 1 Li pz 15 -7.241044 1 Li px + 69 6.389115 5 Li s 127 -6.021561 7 Li s + 72 2.507078 5 Li pz 128 -2.351135 7 Li px + + Vector 57 Occ=0.000000D+00 E= 7.294197D-02 + MO Center= -7.3D-01, -1.4D+00, -7.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 10.094320 2 H s 53 9.225414 4 H s + 102 7.090549 6 Li s 10 -4.797189 1 Li s + 131 -3.528979 7 Li s 127 -3.491095 7 Li s + 73 -3.056022 5 Li s 69 -3.014421 5 Li s + 98 -2.530098 6 Li s 11 -2.322314 1 Li px + + Vector 58 Occ=0.000000D+00 E= 7.843795D-02 + MO Center= 1.5D-01, 1.1D+00, 1.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.466437 6 Li s 33 -3.339428 2 H s + 14 -2.894167 1 Li s 98 2.763748 6 Li s + 53 -2.633128 4 H s 150 -2.509752 8 H s + 43 2.290660 3 H s 149 1.787175 8 H s + 42 -1.724314 3 H s 127 1.026053 7 Li s + + Vector 59 Occ=0.000000D+00 E= 8.494648D-02 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -6.880392 4 H s 33 6.709990 2 H s + 73 5.772328 5 Li s 131 -5.513383 7 Li s + 15 -2.788008 1 Li px 17 2.748197 1 Li pz + 124 -1.527003 7 Li px 123 -1.505602 7 Li s + 68 1.462144 5 Li pz 65 1.426911 5 Li s + + Vector 60 Occ=0.000000D+00 E= 9.212624D-02 + MO Center= -2.9D-01, -1.3D+00, -2.6D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.218814 5 Li s 127 -10.130849 7 Li s + 33 7.462170 2 H s 53 -7.427665 4 H s + 13 6.279239 1 Li pz 11 -6.170051 1 Li px + 73 -5.288813 5 Li s 131 5.231757 7 Li s + 130 3.041288 7 Li pz 70 -2.998177 5 Li px + + Vector 61 Occ=0.000000D+00 E= 9.526208D-02 + MO Center= 2.4D-01, 1.7D+00, 2.1D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.517751 6 Li s 14 -6.469430 1 Li s + 150 -3.467393 8 H s 43 3.377931 3 H s + 149 1.931258 8 H s 42 -1.921127 3 H s + 98 1.826094 6 Li s 10 -1.494410 1 Li s + 131 -1.284521 7 Li s 103 -1.251709 6 Li px + + Vector 62 Occ=0.000000D+00 E= 1.009412D-01 + MO Center= -7.9D-01, -1.5D+00, -6.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 -0.972499 7 Li dyz 84 0.944429 5 Li dxy + 127 0.827235 7 Li s 69 -0.796788 5 Li s + 33 -0.682097 2 H s 53 0.604908 4 H s + 13 -0.500990 1 Li pz 11 0.478726 1 Li px + 28 0.412437 1 Li dyz 25 -0.399094 1 Li dxy + + Vector 63 Occ=0.000000D+00 E= 1.250220D-01 + MO Center= 2.1D-01, -1.3D+00, -7.3D-03, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.906822 4 H s 10 3.858999 1 Li s + 33 -3.876437 2 H s 14 -2.012638 1 Li s + 94 1.960867 6 Li s 97 -1.553761 6 Li pz + 95 -1.543986 6 Li px 11 1.277514 1 Li px + 68 1.267320 5 Li pz 124 1.207883 7 Li px + + Vector 64 Occ=0.000000D+00 E= 1.333746D-01 + MO Center= -7.6D-01, -1.5D+00, -2.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.399264 2 H s 53 -4.145321 4 H s + 13 -2.746037 1 Li pz 11 2.629636 1 Li px + 127 2.337652 7 Li s 69 -2.268633 5 Li s + 130 -1.182435 7 Li pz 73 -1.133403 5 Li s + 70 1.112215 5 Li px 123 -1.045146 7 Li s + + Vector 65 Occ=0.000000D+00 E= 1.409110D-01 + MO Center= -5.8D-01, -1.5D+00, -9.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.883661 2 H s 53 3.659717 4 H s + 10 -2.156275 1 Li s 102 -1.158832 6 Li s + 13 -1.134196 1 Li pz 69 -1.008250 5 Li s + 94 -1.010606 6 Li s 98 -0.984660 6 Li s + 11 -0.778248 1 Li px 14 0.754021 1 Li s + + Vector 66 Occ=0.000000D+00 E= 1.436758D-01 + MO Center= -6.8D-01, -1.5D+00, -8.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.731018 6 Li s 131 -1.254609 7 Li s + 73 -1.222395 5 Li s 84 -1.070659 5 Li dxy + 145 -1.035401 7 Li dyz 103 -0.469735 6 Li px + 25 0.463114 1 Li dxy 105 -0.459007 6 Li pz + 142 -0.457419 7 Li dxy 87 -0.454970 5 Li dyz + + Vector 67 Occ=0.000000D+00 E= 1.669749D-01 + MO Center= -3.9D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.842881 6 Li s 131 -1.265050 7 Li s + 73 -1.241078 5 Li s 87 -1.005707 5 Li dyz + 142 -0.939370 7 Li dxy 14 0.809367 1 Li s + 145 0.796819 7 Li dyz 84 0.761326 5 Li dxy + 116 -0.539058 6 Li dyz 113 -0.488036 6 Li dxy + + Vector 68 Occ=0.000000D+00 E= 1.826424D-01 + MO Center= 2.8D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.145936 6 Li dxy 116 -1.132015 6 Li dyz + 142 0.874670 7 Li dxy 87 -0.801352 5 Li dyz + 84 -0.292945 5 Li dxy 25 -0.256231 1 Li dxy + 145 0.244843 7 Li dyz 28 0.227928 1 Li dyz + 129 0.165548 7 Li py 53 0.159557 4 H s + + Vector 69 Occ=0.000000D+00 E= 1.984911D-01 + MO Center= -2.4D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.680631 6 Li s 33 -2.816988 2 H s + 53 -2.705060 4 H s 14 1.991983 1 Li s + 102 -1.685651 6 Li s 127 -1.466909 7 Li s + 99 -1.452360 6 Li px 101 -1.427839 6 Li pz + 69 -1.408147 5 Li s 85 1.124372 5 Li dxz + + Vector 70 Occ=0.000000D+00 E= 2.141884D-01 + MO Center= -1.2D-01, -1.3D+00, 4.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 12.886455 2 H s 53 11.542788 4 H s + 98 -9.863591 6 Li s 94 -4.241611 6 Li s + 14 -3.802749 1 Li s 102 3.645300 6 Li s + 127 -3.450182 7 Li s 69 -2.992303 5 Li s + 123 -2.795470 7 Li s 32 2.746287 2 H s + + Vector 71 Occ=0.000000D+00 E= 2.220475D-01 + MO Center= 2.7D-01, -1.3D+00, 1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.099007 1 Li s 98 -2.968604 6 Li s + 131 -2.237442 7 Li s 73 -1.996135 5 Li s + 69 1.951896 5 Li s 127 1.719105 7 Li s + 115 1.274893 6 Li dyy 32 1.255941 2 H s + 10 -1.131826 1 Li s 72 1.131075 5 Li pz + + Vector 72 Occ=0.000000D+00 E= 2.347557D-01 + MO Center= -2.7D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.581243 5 Li s 131 -6.376335 7 Li s + 17 4.711774 1 Li pz 15 -4.636178 1 Li px + 69 2.911802 5 Li s 127 -2.897690 7 Li s + 53 -2.698747 4 H s 33 2.272443 2 H s + 52 -1.699668 4 H s 74 -1.560217 5 Li px + + Vector 73 Occ=0.000000D+00 E= 2.472066D-01 + MO Center= -1.0D+00, -1.5D+00, -9.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -6.649631 4 H s 33 6.288587 2 H s + 131 5.500088 7 Li s 73 -5.426396 5 Li s + 69 2.654692 5 Li s 127 -2.666685 7 Li s + 15 2.260267 1 Li px 17 -2.238190 1 Li pz + 32 1.952576 2 H s 52 -1.732779 4 H s + + Vector 74 Occ=0.000000D+00 E= 2.520533D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.021464 6 Li s 25 -1.543778 1 Li dxy + 28 -1.529538 1 Li dyz 113 -1.397361 6 Li dxy + 116 -1.387183 6 Li dyz 73 -1.007928 5 Li s + 131 -0.788647 7 Li s 8 -0.726210 1 Li py + 96 0.642427 6 Li py 114 0.358628 6 Li dxz + + Vector 75 Occ=0.000000D+00 E= 2.750275D-01 + MO Center= 7.1D-03, -1.3D+00, 1.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.880657 1 Li s 94 5.408650 6 Li s + 32 -5.249042 2 H s 33 -5.129072 2 H s + 102 -4.088839 6 Li s 52 -4.052206 4 H s + 95 -3.994344 6 Li px 53 -3.521149 4 H s + 97 -3.358944 6 Li pz 124 3.329105 7 Li px + + Vector 76 Occ=0.000000D+00 E= 2.784416D-01 + MO Center= -9.5D-01, -1.5D+00, -9.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -4.059992 4 H s 33 3.789085 2 H s + 52 -2.734553 4 H s 32 2.367441 2 H s + 97 -1.680504 6 Li pz 28 -1.554447 1 Li dyz + 25 1.516333 1 Li dxy 68 1.503917 5 Li pz + 69 1.477910 5 Li s 127 -1.282543 7 Li s + + Vector 77 Occ=0.000000D+00 E= 2.819211D-01 + MO Center= -7.8D-01, -1.5D+00, -8.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -8.486016 4 H s 33 8.192038 2 H s + 52 -5.493537 4 H s 32 5.092382 2 H s + 97 -3.458607 6 Li pz 69 3.195147 5 Li s + 68 3.034028 5 Li pz 127 -2.919776 7 Li s + 124 -2.698947 7 Li px 95 2.635586 6 Li px + + Vector 78 Occ=0.000000D+00 E= 2.976162D-01 + MO Center= -4.1D-01, -1.3D+00, -5.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.727493 1 Li s 102 -11.522752 6 Li s + 10 -5.594852 1 Li s 6 -4.865720 1 Li s + 7 -4.025256 1 Li px 9 -3.765981 1 Li pz + 53 3.734345 4 H s 33 3.098676 2 H s + 95 -2.880136 6 Li px 114 2.868642 6 Li dxz + + Vector 79 Occ=0.000000D+00 E= 3.127122D-01 + MO Center= -5.9D-01, -1.5D+00, -6.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -6.871121 4 H s 33 6.625817 2 H s + 69 6.123956 5 Li s 127 -5.981224 7 Li s + 131 5.297324 7 Li s 73 -5.129035 5 Li s + 65 3.698603 5 Li s 123 -3.578738 7 Li s + 52 -3.421139 4 H s 32 3.237326 2 H s + + Vector 80 Occ=0.000000D+00 E= 3.291669D-01 + MO Center= -3.9D-01, -6.1D-01, -5.0D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.294103 1 Li s 73 -6.662839 5 Li s + 131 -6.536799 7 Li s 10 -2.842308 1 Li s + 65 2.636866 5 Li s 123 2.495681 7 Li s + 26 1.998917 1 Li dxz 69 2.003746 5 Li s + 127 1.827305 7 Li s 68 1.662829 5 Li pz + + Vector 81 Occ=0.000000D+00 E= 3.588546D-01 + MO Center= 1.8D-01, 9.0D-01, 3.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.053539 6 Li s 131 -5.005077 7 Li s + 73 -3.926316 5 Li s 33 2.779810 2 H s + 98 -2.537775 6 Li s 53 2.470516 4 H s + 103 -1.738254 6 Li px 105 -1.650178 6 Li pz + 94 -1.603229 6 Li s 95 1.286076 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.619372D-01 + MO Center= -4.2D-01, -1.4D+00, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.485904 1 Li s 33 -5.458612 2 H s + 53 -4.096021 4 H s 73 -3.296104 5 Li s + 102 -2.744404 6 Li s 127 2.278990 7 Li s + 98 2.237564 6 Li s 6 -2.196173 1 Li s + 69 2.126766 5 Li s 10 -1.756797 1 Li s + + Vector 83 Occ=0.000000D+00 E= 3.640504D-01 + MO Center= -1.1D-02, 2.6D-01, -5.8D-02, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.497202 6 Li s 73 -6.535099 5 Li s + 53 2.460544 4 H s 17 -1.580730 1 Li pz + 105 -1.327192 6 Li pz 10 -1.296186 1 Li s + 97 1.243037 6 Li pz 76 -1.218942 5 Li pz + 94 -1.217348 6 Li s 98 -1.195239 6 Li s + + Vector 84 Occ=0.000000D+00 E= 3.643681D-01 + MO Center= -3.9D-01, -1.4D+00, -1.4D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 14.122407 7 Li s 73 -12.356185 5 Li s + 53 7.876402 4 H s 33 -7.401066 2 H s + 17 -5.993112 1 Li pz 15 5.883852 1 Li px + 32 -3.197968 2 H s 52 3.157480 4 H s + 95 -2.581304 6 Li px 97 2.489159 6 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.715476D-01 + MO Center= -5.8D-01, -1.5D+00, -7.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.325342 1 Li s 10 2.499445 1 Li s + 94 -2.465801 6 Li s 98 -2.269353 6 Li s + 53 1.862575 4 H s 73 -1.464924 5 Li s + 6 1.298514 1 Li s 69 -1.257053 5 Li s + 33 1.171768 2 H s 127 -1.171045 7 Li s + + Vector 86 Occ=0.000000D+00 E= 3.730934D-01 + MO Center= -6.7D-01, -1.5D+00, -8.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.267904 5 Li py 125 -1.215461 7 Li py + 63 -0.903700 5 Li py 121 0.863136 7 Li py + 71 -0.772519 5 Li py 129 0.737401 7 Li py + 25 -0.574648 1 Li dxy 28 0.577226 1 Li dyz + 145 0.297446 7 Li dyz 75 0.294886 5 Li py + + Vector 87 Occ=0.000000D+00 E= 3.861419D-01 + MO Center= -2.7D-01, -1.5D+00, -8.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.200724 6 Li s 33 -2.988894 2 H s + 53 -2.365864 4 H s 73 -2.180902 5 Li s + 94 -2.026017 6 Li s 131 -1.937469 7 Li s + 112 1.694448 6 Li dxx 115 1.691495 6 Li dyy + 117 1.553512 6 Li dzz 69 1.311678 5 Li s + + Vector 88 Occ=0.000000D+00 E= 3.891441D-01 + MO Center= -2.4D-01, -1.4D+00, 3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.808736 2 H s 53 -2.665333 4 H s + 11 1.007352 1 Li px 13 -0.772848 1 Li pz + 117 0.730610 6 Li dzz 31 0.725920 2 H s + 99 0.713778 6 Li px 141 -0.703217 7 Li dxx + 126 0.679422 7 Li pz 51 -0.651087 4 H s + + Vector 89 Occ=0.000000D+00 E= 3.924477D-01 + MO Center= 7.2D-01, -6.7D-01, 7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.507055 6 Li py 102 1.448230 6 Li s + 92 -1.138352 6 Li py 100 -1.043341 6 Li py + 131 -0.642733 7 Li s 73 -0.586853 5 Li s + 104 0.560370 6 Li py 42 0.540668 3 H s + 8 -0.498110 1 Li py 43 -0.405243 3 H s + + Vector 90 Occ=0.000000D+00 E= 4.128230D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.753808 1 Li py 12 -1.309468 1 Li py + 102 1.281717 6 Li s 4 -1.244674 1 Li py + 16 0.824929 1 Li py 33 0.827415 2 H s + 53 0.769420 4 H s 14 -0.450251 1 Li s + 75 -0.413223 5 Li py 133 -0.411554 7 Li py + + Vector 91 Occ=0.000000D+00 E= 4.149740D-01 + MO Center= -1.5D-01, -1.4D+00, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.981218 2 H s 53 5.686614 4 H s + 98 -3.484675 6 Li s 95 2.874848 6 Li px + 97 2.667266 6 Li pz 124 -2.378900 7 Li px + 68 -2.330017 5 Li pz 141 -2.296544 7 Li dxx + 88 -2.282937 5 Li dzz 14 2.225054 1 Li s + + Vector 92 Occ=0.000000D+00 E= 4.256638D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -5.413498 4 H s 33 5.067014 2 H s + 97 -3.181074 6 Li pz 95 2.934001 6 Li px + 52 -2.769589 4 H s 32 2.671865 2 H s + 131 2.431857 7 Li s 73 -2.349137 5 Li s + 69 2.311036 5 Li s 127 -2.196980 7 Li s + + Vector 93 Occ=0.000000D+00 E= 4.443974D-01 + MO Center= -6.5D-01, -1.4D+00, -6.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 5.722955 1 Li dxz 53 -5.712822 4 H s + 33 -5.596168 2 H s 98 4.417959 6 Li s + 68 3.041522 5 Li pz 124 2.904466 7 Li px + 9 2.604767 1 Li pz 7 2.548476 1 Li px + 88 2.523043 5 Li dzz 83 2.448886 5 Li dxx + + Vector 94 Occ=0.000000D+00 E= 4.616460D-01 + MO Center= 3.0D-01, 2.8D+00, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.519434 4 H s 32 2.477803 2 H s + 9 -2.359950 1 Li pz 7 2.226822 1 Li px + 127 -1.971646 7 Li s 69 1.961376 5 Li s + 13 1.812966 1 Li pz 11 -1.779771 1 Li px + 33 1.692710 2 H s 53 -1.573534 4 H s + + Vector 95 Occ=0.000000D+00 E= 4.713114D-01 + MO Center= -4.5D-01, 1.8D-01, -4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.096932 5 Li s 131 -7.026666 7 Li s + 33 -5.094686 2 H s 69 -4.938239 5 Li s + 127 4.920110 7 Li s 53 4.892770 4 H s + 52 4.628503 4 H s 32 -4.593373 2 H s + 9 3.743527 1 Li pz 7 -3.501347 1 Li px + + Vector 96 Occ=0.000000D+00 E= 4.921789D-01 + MO Center= -6.0D-01, -1.3D+00, -5.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.694985 1 Li dxx 29 3.694988 1 Li dzz + 7 2.935531 1 Li px 9 2.787925 1 Li pz + 95 2.752416 6 Li px 97 2.546542 6 Li pz + 102 2.370379 6 Li s 112 -2.243580 6 Li dxx + 117 -2.139693 6 Li dzz 114 -2.056741 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 4.962866D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.451992 6 Li s 33 -3.268150 2 H s + 53 -3.261177 4 H s 94 1.875964 6 Li s + 14 1.266143 1 Li s 99 -1.254017 6 Li px + 101 -1.237023 6 Li pz 6 1.045257 1 Li s + 68 1.014268 5 Li pz 124 1.016154 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.235227D-01 + MO Center= -3.7D-01, -1.4D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.917826 5 Li s 131 -3.896587 7 Li s + 124 2.551946 7 Li px 65 2.426991 5 Li s + 68 -2.430305 5 Li pz 141 2.431747 7 Li dxx + 88 -2.397136 5 Li dzz 123 -2.226102 7 Li s + 9 -2.081224 1 Li pz 7 2.048541 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.313221D-01 + MO Center= 3.0D-01, 8.0D-01, 3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.445283 4 H s 33 7.370259 2 H s + 98 -5.706496 6 Li s 52 4.640591 4 H s + 32 4.484464 2 H s 112 -2.812740 6 Li dxx + 117 -2.810593 6 Li dzz 95 2.641723 6 Li px + 97 2.646295 6 Li pz 29 -2.309418 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.348345D-01 + MO Center= 5.4D-01, 2.7D+00, 5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.792672 6 Li s 33 4.728499 2 H s + 53 4.718123 4 H s 14 -4.187745 1 Li s + 52 3.309910 4 H s 32 3.231299 2 H s + 149 3.194070 8 H s 42 -3.006258 3 H s + 98 -2.617323 6 Li s 150 -2.551204 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.131080D-01 + MO Center= 2.0D-01, -1.3D+00, -5.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.533610 4 H s 32 8.907438 2 H s + 97 -3.858669 6 Li pz 95 3.533544 6 Li px + 33 3.363977 2 H s 65 3.309341 5 Li s + 53 -3.204989 4 H s 68 3.202217 5 Li pz + 123 -3.196016 7 Li s 124 -2.857905 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.317057D-01 + MO Center= -9.0D-02, -1.3D+00, 1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.866020 2 H s 52 7.719633 4 H s + 94 -5.890347 6 Li s 124 -3.657068 7 Li px + 68 -3.361480 5 Li pz 33 3.295296 2 H s + 6 -3.222363 1 Li s 95 3.233175 6 Li px + 123 -3.004077 7 Li s 97 2.834999 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.618480D-01 + MO Center= -4.8D-02, -1.4D+00, 4.8D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.832647 2 H py 58 -0.805906 4 H py + 52 0.631332 4 H s 113 0.450181 6 Li dxy + 116 -0.447435 6 Li dyz 142 -0.351965 7 Li dxy + 87 0.327114 5 Li dyz 32 -0.298943 2 H s + 28 -0.284559 1 Li dyz 25 0.273883 1 Li dxy + + Vector 104 Occ=0.000000D+00 E= 6.949810D-01 + MO Center= 8.7D-03, -1.4D+00, -6.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.845750 4 H py 38 0.823683 2 H py + 53 -0.619759 4 H s 52 -0.599974 4 H s + 102 0.515493 6 Li s 33 -0.504518 2 H s + 98 0.473030 6 Li s 87 -0.444533 5 Li dyz + 142 -0.438911 7 Li dxy 96 -0.423167 6 Li py + + Vector 105 Occ=0.000000D+00 E= 7.577809D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.273894 2 H s 52 -2.986556 4 H s + 9 -1.720182 1 Li pz 7 1.681472 1 Li px + 24 1.412580 1 Li dxx 29 -1.356600 1 Li dzz + 95 1.068400 6 Li px 33 1.008077 2 H s + 97 -0.960542 6 Li pz 39 -0.862226 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.022546D-01 + MO Center= 1.8D-01, -1.3D+00, 7.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.170534 2 H s 32 1.061236 2 H s + 95 1.061461 6 Li px 97 -1.055404 6 Li pz + 53 -1.043854 4 H s 117 1.036041 6 Li dzz + 112 -1.030290 6 Li dxx 52 -0.983441 4 H s + 65 -0.939805 5 Li s 123 0.841892 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.181826D-01 + MO Center= -2.2D-01, -1.2D+00, -2.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.425314 4 H s 32 2.359255 2 H s + 6 -2.149052 1 Li s 33 -1.759654 2 H s + 53 -1.694922 4 H s 102 -1.630375 6 Li s + 98 1.579850 6 Li s 14 1.396740 1 Li s + 7 -1.251500 1 Li px 9 -1.190057 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.306262D-01 + MO Center= 7.8D-01, 4.4D+00, 7.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.388617 6 Li s 98 -1.424756 6 Li s + 53 1.225273 4 H s 33 1.215882 2 H s + 131 -0.963237 7 Li s 73 -0.900014 5 Li s + 148 -0.743433 8 H s 41 -0.729498 3 H s + 42 0.675405 3 H s 47 0.641523 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.526968D-01 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845350 3 H px 49 -0.846848 3 H pz + 154 -0.845621 8 H px 156 0.846841 8 H pz + 33 0.334393 2 H s 53 -0.313760 4 H s + 32 0.285282 2 H s 52 -0.273046 4 H s + 95 0.163858 6 Li px 97 -0.164017 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.533607D-01 + MO Center= 8.1D-01, 4.5D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.175096 3 H py 155 -1.177076 8 H py + 102 -0.489675 6 Li s 94 -0.421162 6 Li s + 131 0.340590 7 Li s 73 0.338846 5 Li s + 32 0.293210 2 H s 52 0.290249 4 H s + 14 -0.198966 1 Li s 10 0.150709 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.764012D-01 + MO Center= -2.0D-01, -1.3D+00, -1.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.896172 7 Li s 65 1.795089 5 Li s + 127 1.136346 7 Li s 53 -1.061049 4 H s + 33 -1.052346 2 H s 69 1.056460 5 Li s + 98 -0.974886 6 Li s 94 -0.950668 6 Li s + 115 0.935413 6 Li dyy 144 -0.749716 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.067945D+00 + MO Center= -6.7D-01, -1.5D+00, -5.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.965104 7 Li dyz 78 0.951048 5 Li dxy + 136 -0.889266 7 Li dxy 81 0.858405 5 Li dyz + 145 0.431254 7 Li dyz 84 -0.421844 5 Li dxy + 142 0.349904 7 Li dxy 87 -0.339372 5 Li dyz + 110 -0.312392 6 Li dyz 107 0.301885 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.073863D+00 + MO Center= -6.3D-01, -1.5D+00, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.022168 5 Li dxy 139 1.009433 7 Li dyz + 81 0.834578 5 Li dyz 136 0.817247 7 Li dxy + 102 0.747384 6 Li s 84 -0.474342 5 Li dxy + 145 -0.471834 7 Li dyz 87 -0.338901 5 Li dyz + 142 -0.330495 7 Li dxy 14 -0.294399 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080409D+00 + MO Center= -8.7D-01, -1.5D+00, -5.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.868274 1 Li s 138 -0.670999 7 Li dyy + 80 -0.625373 5 Li dyy 14 -0.594902 1 Li s + 140 0.597013 7 Li dzz 77 0.577751 5 Li dxx + 137 0.520505 7 Li dxz 73 0.507812 5 Li s + 53 0.500481 4 H s 79 0.457647 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084375D+00 + MO Center= -5.8D-01, -1.5D+00, -8.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.942926 5 Li s 131 -1.940834 7 Li s + 17 0.897893 1 Li pz 15 -0.881786 1 Li px + 33 -0.838426 2 H s 79 -0.738233 5 Li dxz + 137 0.707708 7 Li dxz 80 0.671024 5 Li dyy + 138 -0.637323 7 Li dyy 53 0.602008 4 H s + + Vector 116 Occ=0.000000D+00 E= 1.095860D+00 + MO Center= -3.8D-01, -1.5D+00, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.016390 5 Li dxy 139 -0.936736 7 Li dyz + 81 -0.904570 5 Li dyz 136 0.831082 7 Li dxy + 84 -0.571542 5 Li dxy 145 0.526421 7 Li dyz + 87 0.439891 5 Li dyz 110 0.419796 6 Li dyz + 142 -0.396255 7 Li dxy 107 -0.372395 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098610D+00 + MO Center= -7.9D-01, -1.5D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.009071 7 Li dxy 139 -0.954696 7 Li dyz + 81 0.937541 5 Li dyz 78 -0.862458 5 Li dxy + 145 0.507872 7 Li dyz 142 -0.489653 7 Li dxy + 84 0.456519 5 Li dxy 87 -0.458242 5 Li dyz + 107 -0.344185 6 Li dxy 110 -0.323226 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.112680D+00 + MO Center= -7.5D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.177515 1 Li s 14 -3.786877 1 Li s + 10 2.202493 1 Li s 27 -1.395881 1 Li dyy + 131 1.367272 7 Li s 123 -1.341562 7 Li s + 73 1.327075 5 Li s 65 -1.143806 5 Li s + 79 -1.084559 5 Li dxz 102 1.085211 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121756D+00 + MO Center= 5.7D-01, -1.3D+00, 8.7D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.516155 6 Li s 53 -2.970327 4 H s + 65 2.709029 5 Li s 98 2.224507 6 Li s + 33 -1.896304 2 H s 102 -1.883100 6 Li s + 123 1.886352 7 Li s 52 -1.501165 4 H s + 115 -1.332300 6 Li dyy 6 -1.061454 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125004D+00 + MO Center= -3.1D-01, -1.4D+00, 1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.938700 2 H s 123 -3.708960 7 Li s + 53 -3.412029 4 H s 65 3.178807 5 Li s + 32 2.420206 2 H s 52 -2.122098 4 H s + 127 -1.957373 7 Li s 69 1.911227 5 Li s + 95 1.388541 6 Li px 97 -1.258779 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138299D+00 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.317415 6 Li dxy 110 1.276309 6 Li dyz + 113 -0.785649 6 Li dxy 116 -0.762928 6 Li dyz + 102 0.693410 6 Li s 131 -0.457508 7 Li s + 73 -0.446573 5 Li s 81 0.429864 5 Li dyz + 136 0.427490 7 Li dxy 142 -0.310610 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151325D+00 + MO Center= 7.0D-01, -1.3D+00, 6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.283963 6 Li dyz 107 1.249461 6 Li dxy + 113 -0.646457 6 Li dxy 116 0.645082 6 Li dyz + 81 -0.554574 5 Li dyz 136 0.532449 7 Li dxy + 87 0.393195 5 Li dyz 142 -0.381887 7 Li dxy + 22 0.262387 1 Li dyz 53 0.199436 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.152524D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.374416 1 Li dxy 22 1.340396 1 Li dyz + 25 -0.817136 1 Li dxy 28 -0.800711 1 Li dyz + 102 0.378635 6 Li s 14 -0.369430 1 Li s + 116 -0.272705 6 Li dyz 20 -0.265440 1 Li dxz + 21 0.255704 1 Li dyy 96 0.217045 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.163117D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.865136 5 Li s 131 -1.742228 7 Li s + 69 -1.674757 5 Li s 127 1.634877 7 Li s + 123 1.390162 7 Li s 65 -1.324357 5 Li s + 13 -1.143288 1 Li pz 85 1.088552 5 Li dxz + 11 1.081753 1 Li px 7 1.070982 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171118D+00 + MO Center= 2.6D-01, -1.3D+00, 2.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.955677 1 Li s 94 1.647023 6 Li s + 108 1.619576 6 Li dxz 14 -1.197685 1 Li s + 114 -1.121960 6 Li dxz 112 -0.915905 6 Li dxx + 117 -0.889662 6 Li dzz 21 -0.875212 1 Li dyy + 24 -0.764905 1 Li dxx 10 -0.752230 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186996D+00 + MO Center= -3.0D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.884488 6 Li s 6 -4.383441 1 Li s + 14 2.575594 1 Li s 102 -1.833710 6 Li s + 115 -1.786291 6 Li dyy 10 -1.684739 1 Li s + 27 1.641950 1 Li dyy 112 -1.374097 6 Li dxx + 117 -1.376398 6 Li dzz 98 1.296605 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.195188D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.415851 1 Li dyz 19 1.394706 1 Li dxy + 28 0.956002 1 Li dyz 25 -0.941800 1 Li dxy + 145 0.368694 7 Li dyz 84 -0.363257 5 Li dxy + 87 0.231082 5 Li dyz 142 -0.226769 7 Li dxy + 67 0.203257 5 Li py 125 -0.203493 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.259043D+00 + MO Center= -8.9D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.094667 5 Li s 131 -1.944562 7 Li s + 17 1.204912 1 Li pz 15 -1.194977 1 Li px + 52 1.042698 4 H s 33 0.941904 2 H s + 18 -0.906635 1 Li dxx 23 0.910181 1 Li dzz + 32 -0.871705 2 H s 53 -0.761020 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304340D+00 + MO Center= -7.3D-01, -1.5D+00, -7.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.562398 5 Li s 123 6.459669 7 Li s + 14 4.278151 1 Li s 94 -3.088737 6 Li s + 131 -2.032189 7 Li s 73 -1.955999 5 Li s + 86 -1.861906 5 Li dyy 144 -1.816225 7 Li dyy + 26 1.716527 1 Li dxz 83 -1.701471 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343452D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.487819 3 H s 148 -6.486833 8 H s + 47 2.818096 3 H px 49 2.818996 3 H pz + 154 2.819499 8 H px 156 2.820420 8 H pz + 42 1.049698 3 H s 149 -1.054337 8 H s + 14 1.019188 1 Li s 102 -0.866000 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390553D+00 + MO Center= -3.6D-01, -1.5D+00, -6.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.084553 5 Li s 123 4.298115 7 Li s + 6 2.448520 1 Li s 98 -2.231384 6 Li s + 83 -2.139472 5 Li dxx 86 -1.960731 5 Li dyy + 88 -1.966507 5 Li dzz 146 -1.842795 7 Li dzz + 26 -1.755701 1 Li dxz 53 1.742727 4 H s + + Vector 132 Occ=0.000000D+00 E= 1.422603D+00 + MO Center= -4.2D-01, -1.4D+00, -6.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.025893 7 Li s 65 -10.802213 5 Li s + 141 -4.468724 7 Li dxx 146 -4.370019 7 Li dzz + 144 -4.119489 7 Li dyy 88 4.024818 5 Li dzz + 83 3.906137 5 Li dxx 86 3.680268 5 Li dyy + 33 2.466253 2 H s 135 -2.386333 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470260D+00 + MO Center= -4.8D-01, -1.5D+00, -7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.625253 5 Li s 123 12.535102 7 Li s + 88 -5.448993 5 Li dzz 141 -5.041356 7 Li dxx + 83 -4.699334 5 Li dxx 86 -4.612808 5 Li dyy + 146 -4.334710 7 Li dzz 144 -4.263817 7 Li dyy + 6 4.123547 1 Li s 53 4.032783 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.503981D+00 + MO Center= -3.9D-01, -1.4D+00, -1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.366699 7 Li s 65 10.917220 5 Li s + 141 4.198232 7 Li dxx 88 -4.022326 5 Li dzz + 146 3.813210 7 Li dzz 83 -3.646844 5 Li dxx + 144 3.642865 7 Li dyy 86 -3.498277 5 Li dyy + 138 2.133944 7 Li dyy 80 -2.037212 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.530055D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.212616 6 Li s 6 10.956133 1 Li s + 112 -7.127605 6 Li dxx 117 -7.123508 6 Li dzz + 115 -6.456602 6 Li dyy 29 -3.959197 1 Li dzz + 24 -3.921766 1 Li dxx 27 -3.642974 1 Li dyy + 109 -3.635256 6 Li dyy 90 -3.486297 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.586197D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.793396 1 Li s 94 -10.564316 6 Li s + 24 -7.542656 1 Li dxx 29 -7.557005 1 Li dzz + 27 -6.378944 1 Li dyy 112 4.515114 6 Li dxx + 117 4.522476 6 Li dzz 21 -3.787184 1 Li dyy + 115 3.741474 6 Li dyy 2 -3.563684 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.251338D+00 + MO Center= 8.4D-01, 4.6D+00, 8.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.059951 6 Li s 131 -1.477972 7 Li s + 148 -1.442982 8 H s 41 -1.418980 3 H s + 73 -1.410738 5 Li s 33 1.194845 2 H s + 53 1.175723 4 H s 147 1.127897 8 H s + 40 1.118840 3 H s 42 1.043742 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368603D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711847 3 H s 148 -3.696281 8 H s + 102 2.023067 6 Li s 42 -1.972111 3 H s + 149 1.965361 8 H s 14 -1.619693 1 Li s + 150 -1.362069 8 H s 43 1.332438 3 H s + 40 -1.103774 3 H s 147 1.093934 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420159D+00 + MO Center= 2.1D-01, -1.4D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.349311 4 H s 32 4.487203 2 H s + 51 -2.408223 4 H s 31 -2.005242 2 H s + 68 -1.760627 5 Li pz 124 -1.483985 7 Li px + 97 1.464254 6 Li pz 53 1.383184 4 H s + 117 -1.367024 6 Li dzz 50 1.295235 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.437441D+00 + MO Center= -2.1D-01, -1.4D+00, 2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.428819 2 H s 52 -4.400717 4 H s + 31 -2.373419 2 H s 51 1.940015 4 H s + 95 1.786366 6 Li px 33 1.623980 2 H s + 124 -1.614689 7 Li px 97 -1.530195 6 Li pz + 30 1.290134 2 H s 68 1.283778 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 3.235291D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.964441 6 Li s 41 -0.560952 3 H s + 148 -0.547388 8 H s 44 -0.515413 3 H px + 46 -0.515574 3 H pz 151 0.517354 8 H px + 153 0.517540 8 H pz 98 -0.440988 6 Li s + 131 -0.440118 7 Li s 73 -0.423764 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544594D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.724412 7 Li s 73 0.712272 5 Li s + 44 0.592459 3 H px 46 -0.592755 3 H pz + 151 0.587926 8 H px 153 -0.588155 8 H pz + 47 -0.284944 3 H px 49 0.285111 3 H pz + 154 -0.281341 8 H px 156 0.281442 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.565169D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.412007 6 Li s 33 -1.155879 2 H s + 53 -1.135823 4 H s 45 -0.825744 3 H py + 152 -0.829816 8 H py 48 0.406892 3 H py + 155 0.406491 8 H py 14 0.354060 1 Li s + 99 -0.344334 6 Li px 101 -0.342065 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696264D+00 + MO Center= -7.4D-04, -1.4D+00, -1.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876932 2 H py 55 -0.875590 4 H py + 38 -0.551728 2 H py 58 0.549441 4 H py + 116 0.135016 6 Li dyz 113 -0.133118 6 Li dxy + 87 -0.099321 5 Li dyz 142 0.099744 7 Li dxy + 34 -0.081504 2 H px 52 -0.078764 4 H s + + Vector 145 Occ=0.000000D+00 E= 3.720313D+00 + MO Center= 1.6D-03, -1.4D+00, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.879551 2 H py 55 0.879811 4 H py + 38 -0.569121 2 H py 58 -0.567789 4 H py + 53 0.187929 4 H s 98 -0.163675 6 Li s + 96 0.152860 6 Li py 33 0.148744 2 H s + 87 0.131172 5 Li dyz 142 0.130979 7 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818640D+00 + MO Center= 1.6D-01, -1.4D+00, -2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.464411 1 Li s 54 -0.913859 4 H px + 36 -0.739038 2 H pz 57 0.685470 4 H px + 7 0.642518 1 Li px 52 -0.625340 4 H s + 10 -0.598095 1 Li s 39 0.554829 2 H pz + 9 0.506174 1 Li pz 102 0.474556 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831585D+00 + MO Center= -2.1D-01, -1.4D+00, 1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.972294 2 H pz 131 0.957294 7 Li s + 73 -0.938270 5 Li s 54 -0.816415 4 H px + 32 0.768380 2 H s 39 -0.738370 2 H pz + 52 -0.697556 4 H s 9 -0.686543 1 Li pz + 57 0.618360 4 H px 7 0.567420 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.847468D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.644024 8 H px 153 0.644129 8 H pz + 44 0.639957 3 H px 46 -0.640033 3 H pz + 47 -0.465170 3 H px 49 0.465222 3 H pz + 154 0.466939 8 H px 156 -0.467020 8 H pz + 33 -0.070923 2 H s 53 0.068046 4 H s + + Vector 149 Occ=0.000000D+00 E= 3.848220D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.900034 3 H py 152 -0.894953 8 H py + 48 -0.654658 3 H py 155 0.650125 8 H py + 102 0.214920 6 Li s 131 -0.152829 7 Li s + 73 -0.144046 5 Li s 151 0.099276 8 H px + 153 0.097277 8 H pz 44 -0.096394 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.989560D+00 + MO Center= 5.1D-01, -1.4D+00, -5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.492471 5 Li s 56 -1.093695 4 H pz + 59 0.990651 4 H pz 123 -0.822311 7 Li s + 94 -0.726278 6 Li s 34 0.675900 2 H px + 37 -0.616268 2 H px 86 -0.443806 5 Li dyy + 131 0.433394 7 Li s 73 -0.404110 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.999571D+00 + MO Center= -4.8D-01, -1.4D+00, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.762120 6 Li s 123 -1.553639 7 Li s + 34 1.019410 2 H px 65 -0.939072 5 Li s + 37 -0.934145 2 H px 115 -0.768685 6 Li dyy + 117 -0.631819 6 Li dzz 6 0.574316 1 Li s + 56 0.553576 4 H pz 112 -0.546517 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302109D+00 + MO Center= -3.5D-01, -1.4D+00, -2.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.020508 7 Li s 94 2.986175 6 Li s + 65 2.934812 5 Li s 6 -1.388646 1 Li s + 33 -0.986521 2 H s 53 -0.951522 4 H s + 118 -0.925797 7 Li s 60 -0.896130 5 Li s + 89 -0.850289 6 Li s 32 -0.731750 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319885D+00 + MO Center= -6.8D-01, -1.5D+00, -7.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.244537 5 Li s 123 -3.196412 7 Li s + 60 -1.148799 5 Li s 118 1.134697 7 Li s + 61 0.929229 5 Li s 119 -0.919489 7 Li s + 73 0.862916 5 Li s 131 -0.856224 7 Li s + 86 -0.809375 5 Li dyy 83 -0.804425 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.360389D+00 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.345677 1 Li s 65 1.397331 5 Li s + 123 1.348232 7 Li s 1 -1.283197 1 Li s + 2 1.069465 1 Li s 102 -1.014574 6 Li s + 27 -0.839435 1 Li dyy 98 0.816704 6 Li s + 18 -0.770094 1 Li dxx 23 -0.771755 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420798D+00 + MO Center= 1.9D-01, -1.3D+00, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.767717 6 Li s 6 2.498105 1 Li s + 89 -1.237408 6 Li s 90 1.108765 6 Li s + 1 -0.825330 1 Li s 106 -0.736933 6 Li dxx + 111 -0.732418 6 Li dzz 102 0.692096 6 Li s + 115 -0.656963 6 Li dyy 27 -0.650743 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.036893D+00 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.631779 3 H s 148 -1.633943 8 H s + 47 0.927900 3 H px 49 0.928205 3 H pz + 154 0.927142 8 H px 156 0.927433 8 H pz + 44 -0.816005 3 H px 46 -0.816274 3 H pz + 151 -0.815112 8 H px 153 -0.815366 8 H pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.755 0.894 0.728 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 23 + overlap 0.961 0.723 0.896 0.990 0.921 0.896 0.891 0.775 0.736 0.594 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 25 21 22 26 28 24 27 29 31 + overlap 0.707 0.732 0.569 0.729 0.810 0.964 0.921 0.587 0.645 0.611 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.618 0.878 0.738 0.723 0.671 0.713 0.794 0.731 0.732 0.947 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 44 43 46 46 45 48 49 50 + overlap 0.895 0.924 0.953 0.925 0.652 0.627 0.978 0.663 0.759 0.715 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 56 54 55 59 57 58 60 + overlap 0.678 0.946 0.961 0.898 0.939 0.962 0.734 0.968 0.961 0.717 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 66 67 68 69 70 + overlap 0.925 0.912 0.960 0.965 0.969 0.991 0.993 0.995 0.938 0.933 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 76 77 75 78 79 80 + overlap 0.986 0.863 0.852 0.996 0.984 0.951 0.953 0.978 0.949 0.906 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.795 0.758 0.917 0.943 0.681 0.872 0.983 0.835 0.979 0.887 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 93 90 94 95 96 97 99 98 100 + overlap 0.994 0.890 0.937 0.988 0.988 0.866 0.866 0.805 0.973 0.781 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.986 0.987 1.000 0.999 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 121 116 118 119 120 + overlap 0.995 0.968 0.884 0.879 0.897 0.660 0.874 0.937 0.866 0.890 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 117 125 122 124 123 126 127 128 129 130 + overlap 0.770 0.767 0.857 0.966 0.996 0.781 0.998 0.997 0.970 0.988 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 135 134 136 137 138 139 140 + overlap 0.992 0.987 0.941 0.935 0.986 0.985 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 151 152 153 154 155 156 + beta 151 152 153 154 155 156 + overlap 1.000 0.997 1.000 0.998 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.57531414 y = -2.01058205 z = -0.57545026 + + moments of inertia (a.u.) + ------------------ + 623.191966392355 -62.581215764455 209.666227469171 + -62.581215764455 733.501917958769 -61.240379402347 + 209.666227469171 -61.240379402347 611.722125824894 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 0.326431 4.797234 1.644706 -6.115510 + 1 0 1 0 -2.524112 10.621518 7.443355 -20.588985 + 1 0 0 1 0.356585 4.809373 1.658886 -6.111674 + + 2 2 0 0 4.010447 -94.805898 -68.239447 167.055792 + 2 1 1 0 -0.409429 -34.375593 -24.329826 58.295990 + 2 1 0 1 -17.760864 35.037165 34.163506 -86.961535 + 2 0 2 0 -9.779490 -141.557703 -125.453877 257.232089 + 2 0 1 1 -0.598175 -34.319867 -24.324796 58.046488 + 2 0 0 2 4.881426 -97.151845 -70.101185 172.134455 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -226125,26 +350929,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.148527 -3.471165 -2.097623 -0.000137 0.000007 0.000125 - 2 h -2.172917 -2.386111 2.019666 0.000123 -0.000059 -0.000037 - 3 h 1.212631 8.321995 1.242846 0.000136 -0.000032 0.000134 - 4 h 1.978570 -2.346052 -2.254627 0.000029 0.000132 0.000051 - 5 li 3.060193 -3.043359 -5.902879 0.000097 -0.000075 -0.000190 - 6 li 1.653191 -1.402810 1.617905 -0.000112 -0.000044 0.000089 - 7 li -5.827943 -3.059017 3.100292 -0.000002 0.000031 -0.000041 - 8 h 2.291567 8.728587 2.329147 -0.000132 0.000040 -0.000131 + 1 li -2.159233 -2.948888 -2.151505 -0.000072 -0.000006 0.000127 + 2 h -2.098170 -2.603226 2.083724 0.000158 0.000042 -0.000166 + 3 h 1.008613 8.620216 1.040922 -0.000297 -0.000081 -0.000301 + 4 h 2.099875 -2.568180 -2.136970 0.000113 0.000122 0.000102 + 5 li 3.026475 -2.856913 -5.894133 -0.000034 -0.000060 -0.000225 + 6 li 1.853178 -2.272800 1.839506 -0.000260 -0.000117 0.000219 + 7 li -5.801558 -2.886926 3.122933 0.000101 -0.000003 -0.000052 + 8 h 2.117583 8.858785 2.150249 0.000292 0.000102 0.000295 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.13 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.25 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -29.70897725 -1.3D-06 0.00019 0.00010 0.02598 0.06908 3332.8 +@ 52 -29.70893169 -6.4D-06 0.00030 0.00017 0.04353 0.12099 241.3 ok ok @@ -226179,9 +350983,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -226205,7 +351009,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -226217,1950 +351021,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3263.5 - Time prior to 1st pass: 3263.5 + Time after variat. SCF: 241.4 + Time prior to 1st pass: 241.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089751327 -4.53D+01 4.70D-05 2.66D-06 3266.9 - 1.73D-05 2.74D-06 - d= 0,ls=0.0,diis 2 -29.7089779564 -2.82D-06 1.51D-05 2.85D-07 3270.4 - 1.10D-05 2.36D-07 - d= 0,ls=0.0,diis 3 -29.7089782047 -2.48D-07 8.61D-06 9.36D-08 3273.9 - 3.85D-06 8.29D-08 + d= 0,ls=0.0,diis 1 -29.7089290508 -4.52D+01 5.25D-05 4.75D-06 241.7 + 2.64D-05 5.04D-06 + d= 0,ls=0.0,diis 2 -29.7089335189 -4.47D-06 6.16D-05 5.43D-07 241.9 + 8.78D-06 3.86D-07 + d= 0,ls=0.0,diis 3 -29.7089311567 2.36D-06 7.89D-05 1.10D-06 242.1 + 6.60D-06 4.14D-07 + d= 0,ls=0.0,diis 4 -29.7089303674 7.89D-07 4.31D-05 1.34D-06 242.3 + 4.03D-06 4.52D-07 + d= 0,ls=0.0,diis 5 -29.7089343686 -4.00D-06 4.43D-06 8.57D-09 242.5 + 7.47D-07 3.46D-09 + d= 0,ls=0.0,diis 6 -29.7089343842 -1.56D-08 2.40D-06 2.60D-09 242.7 + 5.20D-07 1.36D-09 - Total DFT energy = -29.708978204749 - One electron energy = -69.929197826369 - Coulomb energy = 30.488435321901 - Exchange-Corr. energy = -5.829949264374 - Nuclear repulsion energy = 15.561733564093 + Total DFT energy = -29.708934384221 + One electron energy = -69.850402450650 + Coulomb energy = 30.454244592175 + Exchange-Corr. energy = -5.830057853940 + Nuclear repulsion energy = 15.517281328194 - Numeric. integr. density = 14.999999553972 + Numeric. integr. density = 14.999999710959 - Total iterative time = 10.4s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782351D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.782025D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434803 5 Li s + 118 0.587461 7 Li s 119 0.434937 7 Li s + 123 0.087149 7 Li s 131 -0.062400 7 Li s + 33 0.052236 2 H s 141 -0.043899 7 Li dxx + 146 -0.038951 7 Li dzz 144 -0.036543 7 Li dyy + 98 -0.027902 6 Li s 32 0.026324 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780897D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781423D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587473 7 Li s 119 0.434976 7 Li s + 60 0.587465 5 Li s 61 0.434993 5 Li s + 65 0.087085 5 Li s 73 -0.061427 5 Li s + 53 0.050452 4 H s 88 -0.043959 5 Li dzz + 83 -0.038766 5 Li dxx 86 -0.036369 5 Li dyy + 98 -0.027569 6 Li s 52 0.026241 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772235D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772357D+00 + MO Center= 9.8D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434262 6 Li s + 89 0.587491 6 Li s 90 0.434225 6 Li s + 94 0.074385 6 Li s 33 0.046710 2 H s + 53 0.045294 4 H s 112 -0.045060 6 Li dxx + 117 -0.045032 6 Li dzz 115 -0.037089 6 Li dyy + 102 -0.033640 6 Li s 32 0.025145 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751936D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751679D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429685 1 Li s + 1 0.588282 1 Li s 2 0.429703 1 Li s + 6 0.117705 1 Li s 24 -0.053905 1 Li dxx + 29 -0.054131 1 Li dzz 27 -0.045314 1 Li dyy + 14 -0.036131 1 Li s 98 -0.026302 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.418146D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365365D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246374 3 H s 148 0.247056 8 H s - 102 0.214326 6 Li s 42 0.200307 3 H s - 40 0.182445 3 H s 147 0.181780 8 H s - 149 0.178299 8 H s + 41 0.247048 3 H s 148 0.247504 8 H s + 42 0.192965 3 H s 40 0.182190 3 H s + 147 0.181837 8 H s 149 0.182415 8 H s + 102 0.147502 6 Li s 73 -0.069600 5 Li s + 131 -0.068424 7 Li s 98 0.055460 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918595D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.920081D-01 + MO Center= -1.3D-01, -1.4D+00, -1.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314932 2 H s 52 0.310115 4 H s - 94 0.234631 6 Li s 6 0.188863 1 Li s - 31 0.166089 2 H s 51 0.166171 4 H s + 32 0.321732 2 H s 52 0.301779 4 H s + 94 0.231999 6 Li s 6 0.189374 1 Li s + 31 0.171869 2 H s 51 0.160546 4 H s + 102 -0.120803 6 Li s 30 0.117805 2 H s + 50 0.110327 4 H s 123 0.098558 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.652233D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652959D-01 + MO Center= -1.3D-02, -1.4D+00, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330117 2 H s 52 -0.326982 4 H s - 31 0.186136 2 H s 51 -0.185895 4 H s - 131 -0.158511 7 Li s 73 0.152346 5 Li s + 52 -0.336119 4 H s 32 0.317894 2 H s + 51 -0.190747 4 H s 31 0.181410 2 H s + 73 0.161655 5 Li s 131 -0.161508 7 Li s + 65 -0.148101 5 Li s 123 0.142642 7 Li s + 50 -0.125539 4 H s 30 0.119051 2 H s - Vector 8 Occ=1.000000D+00 E=-1.612328D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.614128D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.285824 6 Li s 10 0.260037 1 Li s - 123 0.230759 7 Li s 65 0.228885 5 Li s - 6 0.227189 1 Li s 69 0.218526 5 Li s - 127 0.214494 7 Li s 98 -0.166104 6 Li s + 102 0.280266 6 Li s 10 -0.254022 1 Li s + 123 -0.231681 7 Li s 65 -0.229633 5 Li s + 6 -0.226455 1 Li s 127 -0.220296 7 Li s + 69 -0.212783 5 Li s 98 0.159768 6 Li s + 7 0.156411 1 Li px 9 0.154125 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471358D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471767D-01 + MO Center= -1.5D+00, -1.6D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.330841 5 Li s 123 -0.304472 7 Li s - 73 0.302866 5 Li s 131 -0.290683 7 Li s - 69 0.237433 5 Li s 127 -0.201563 7 Li s - 68 -0.175937 5 Li pz 124 0.167379 7 Li px - 53 -0.161565 4 H s 13 -0.152857 1 Li pz + 123 -0.325844 7 Li s 65 0.310877 5 Li s + 131 -0.297259 7 Li s 73 0.284333 5 Li s + 127 -0.229274 7 Li s 69 0.209368 5 Li s + 124 0.181266 7 Li px 68 -0.174127 5 Li pz + 33 0.164035 2 H s 53 -0.153440 4 H s - Vector 10 Occ=0.000000D+00 E=-1.322235D-01 - MO Center= 1.6D-01, -1.2D+00, 2.6D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325094D-01 + MO Center= 3.2D-01, -1.4D+00, 3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.197013 1 Li s 102 -0.542366 6 Li s - 98 -0.532000 6 Li s 131 -0.425977 7 Li s - 73 -0.411681 5 Li s 127 -0.395815 7 Li s - 10 0.382836 1 Li s 69 -0.372441 5 Li s - 6 0.264084 1 Li s 94 -0.242365 6 Li s + 14 1.214680 1 Li s 102 -0.596421 6 Li s + 98 -0.561660 6 Li s 73 -0.403799 5 Li s + 131 -0.399199 7 Li s 10 0.394722 1 Li s + 69 -0.384756 5 Li s 127 -0.380346 7 Li s + 6 0.254395 1 Li s 94 -0.224610 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208673D-01 - MO Center= -2.5D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207712D-01 + MO Center= -3.6D-01, -1.9D+00, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.585454 6 Li s 102 0.339669 6 Li s - 53 -0.307166 4 H s 33 -0.283900 2 H s - 100 -0.255380 6 Li py 73 -0.245536 5 Li s - 131 -0.241511 7 Li s 43 -0.176605 3 H s - 14 0.175123 1 Li s 8 -0.168727 1 Li py + 98 0.521744 6 Li s 14 0.380984 1 Li s + 73 -0.314597 5 Li s 33 -0.304281 2 H s + 53 -0.301230 4 H s 131 -0.294709 7 Li s + 100 -0.261925 6 Li py 102 0.261925 6 Li s + 129 -0.162299 7 Li py 8 -0.158988 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.169777D-01 - MO Center= 3.2D-01, -7.0D-01, 4.1D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177112D-01 + MO Center= 5.1D-01, -9.9D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.362761 6 Li s 131 -0.572955 7 Li s - 73 -0.456409 5 Li s 98 0.387789 6 Li s - 94 0.305103 6 Li s 10 0.262295 1 Li s - 53 -0.244773 4 H s 99 0.225536 6 Li px - 33 -0.214229 2 H s 101 0.197988 6 Li pz + 102 1.467996 6 Li s 73 -0.593438 5 Li s + 131 -0.490560 7 Li s 98 0.444014 6 Li s + 94 0.250139 6 Li s 33 -0.247267 2 H s + 14 -0.226358 1 Li s 101 0.219885 6 Li pz + 10 0.210747 1 Li s 53 -0.194719 4 H s - Vector 13 Occ=0.000000D+00 E=-1.139273D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.139932D-01 + MO Center= 2.5D-01, -1.3D+00, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.620671 7 Li s 73 1.597767 5 Li s - 17 0.699143 1 Li pz 15 -0.684496 1 Li px - 33 0.414492 2 H s 53 -0.379052 4 H s - 70 0.339127 5 Li px 101 -0.331108 6 Li pz - 130 -0.332221 7 Li pz 99 0.310174 6 Li px + 131 -1.651962 7 Li s 73 1.602882 5 Li s + 15 -0.681773 1 Li px 17 0.683461 1 Li pz + 53 -0.424445 4 H s 33 0.388401 2 H s + 130 -0.351357 7 Li pz 70 0.344571 5 Li px + 99 0.328444 6 Li px 101 -0.310419 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.835551D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.837813D-02 + MO Center= -7.8D-01, -1.5D+00, -8.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.400567 5 Li py 129 -0.396173 7 Li py - 131 -0.305534 7 Li s 73 0.287052 5 Li s - 67 0.197707 5 Li py 125 -0.196696 7 Li py - 75 0.195076 5 Li py 133 -0.190572 7 Li py + 71 0.423827 5 Li py 129 -0.423831 7 Li py + 73 0.277886 5 Li s 131 -0.278016 7 Li s + 133 -0.216603 7 Li py 75 0.211334 5 Li py + 67 0.208184 5 Li py 125 -0.207850 7 Li py + 15 -0.100745 1 Li px 17 0.099343 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.549764D-02 - MO Center= 3.4D-01, -5.3D-01, 2.4D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644377D-02 + MO Center= 7.6D-01, -1.0D+00, 7.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.014449 4 H s 14 0.983555 1 Li s - 33 -0.972275 2 H s 10 -0.722862 1 Li s - 43 0.667865 3 H s 100 -0.626526 6 Li py - 150 -0.580272 8 H s 98 0.542943 6 Li s - 99 -0.496432 6 Li px 101 -0.492654 6 Li pz + 14 1.971776 1 Li s 102 -1.856440 6 Li s + 100 -0.912175 6 Li py 98 0.855976 6 Li s + 33 -0.707627 2 H s 53 -0.703221 4 H s + 104 -0.650360 6 Li py 43 0.542007 3 H s + 150 -0.499551 8 H s 10 -0.493093 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.368612D-02 - MO Center= 6.7D-01, -7.3D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396113D-02 + MO Center= 3.3D-01, -8.9D-01, 3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.676915 1 Li s 98 1.175742 6 Li s - 131 -0.997266 7 Li s 73 -0.955885 5 Li s - 102 -0.929104 6 Li s 100 -0.891815 6 Li py - 104 -0.648770 6 Li py 16 0.552461 1 Li py - 10 -0.464821 1 Li s 12 0.466122 1 Li py + 14 1.737143 1 Li s 73 -1.115697 5 Li s + 131 -1.110614 7 Li s 33 0.572565 2 H s + 53 0.522919 4 H s 128 -0.489172 7 Li px + 72 -0.468251 5 Li pz 132 -0.394398 7 Li px + 76 -0.386769 5 Li pz 70 -0.333541 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.875751D-02 - MO Center= 5.1D-01, -7.7D-01, 8.7D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.839879D-02 + MO Center= 8.1D-01, -1.2D+00, 7.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.554642 5 Li s 131 -2.093458 7 Li s - 33 -1.730157 2 H s 53 1.683603 4 H s - 15 -1.178143 1 Li px 14 -1.055383 1 Li s - 17 0.834648 1 Li pz 101 0.757218 6 Li pz - 103 -0.742822 6 Li px 105 0.688216 6 Li pz + 73 2.456398 5 Li s 131 -2.329014 7 Li s + 33 -1.782127 2 H s 53 1.782246 4 H s + 15 -1.137918 1 Li px 17 1.133916 1 Li pz + 101 0.742450 6 Li pz 99 -0.718684 6 Li px + 105 0.633417 6 Li pz 103 -0.607628 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.819973D-02 - MO Center= -3.0D-01, -7.2D-01, -7.2D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.674656D-02 + MO Center= -1.4D+00, -9.2D-01, -1.4D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.217086 1 Li s 102 -2.848342 6 Li s - 131 -2.287839 7 Li s 17 1.366306 1 Li pz - 73 -1.197459 5 Li s 10 -0.947193 1 Li s - 15 0.923599 1 Li px 43 0.694740 3 H s - 150 -0.635444 8 H s 69 -0.619306 5 Li s + 14 8.334345 1 Li s 102 -4.471695 6 Li s + 15 1.441725 1 Li px 17 1.364538 1 Li pz + 73 -1.310645 5 Li s 131 -1.117095 7 Li s + 10 -1.019609 1 Li s 127 -0.706785 7 Li s + 69 -0.690347 5 Li s 103 0.514079 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.198450D-02 - MO Center= 2.6D-01, 3.9D-01, 2.9D-01, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-7.164944D-02 + MO Center= -3.3D-01, -1.0D+00, -2.7D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.286937 6 Li s 73 -1.609522 5 Li s - 131 -1.590136 7 Li s 98 -1.250863 6 Li s - 76 -0.521964 5 Li pz 132 -0.519361 7 Li px - 150 0.504760 8 H s 53 0.461563 4 H s - 33 0.451708 2 H s 14 0.418569 1 Li s + 102 3.622071 6 Li s 73 -1.607010 5 Li s + 131 -1.532629 7 Li s 98 -0.956359 6 Li s + 103 -0.515163 6 Li px 12 -0.502840 1 Li py + 133 0.501616 7 Li py 105 -0.496091 6 Li pz + 75 0.490635 5 Li py 33 0.399864 2 H s - Vector 20 Occ=0.000000D+00 E=-7.082301D-02 - MO Center= -1.1D+00, -1.8D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.938219D-02 + MO Center= -1.1D+00, -1.6D+00, -9.4D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.750446 6 Li s 73 -2.254207 5 Li s - 131 -1.773278 7 Li s 10 -1.068889 1 Li s - 69 0.925426 5 Li s 150 -0.916627 8 H s - 43 0.881784 3 H s 127 0.827186 7 Li s - 98 0.821678 6 Li s 105 -0.781061 6 Li pz + 14 4.232320 1 Li s 131 -3.360431 7 Li s + 73 -3.295334 5 Li s 102 2.667345 6 Li s + 10 -1.146709 1 Li s 15 0.877819 1 Li px + 17 0.866644 1 Li pz 33 -0.815629 2 H s + 53 -0.799030 4 H s 76 -0.569964 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.916527D-02 - MO Center= 1.5D-01, -1.5D+00, 9.8D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.819038D-02 + MO Center= 6.3D-01, -9.4D-01, 1.5D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.678541 1 Li s 131 -2.438379 7 Li s - 73 -2.235990 5 Li s 98 -0.896786 6 Li s - 17 0.873699 1 Li pz 15 0.807829 1 Li px - 102 0.663237 6 Li s 12 0.582592 1 Li py - 75 -0.575577 5 Li py 133 -0.575155 7 Li py + 14 3.299711 1 Li s 102 -3.095671 6 Li s + 131 -1.460001 7 Li s 10 -1.352818 1 Li s + 98 1.262653 6 Li s 127 0.908589 7 Li s + 150 -0.886450 8 H s 43 0.879797 3 H s + 69 0.713046 5 Li s 17 0.678433 1 Li pz - Vector 22 Occ=0.000000D+00 E=-6.671651D-02 - MO Center= -2.4D+00, -2.1D+00, -2.1D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.672113D-02 + MO Center= -1.9D+00, -1.5D+00, -2.6D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.692499 7 Li s 73 6.429249 5 Li s - 17 2.042606 1 Li pz 15 -1.964073 1 Li px - 134 1.038043 7 Li pz 74 -1.005618 5 Li px - 127 0.984475 7 Li s 69 -0.929172 5 Li s - 132 -0.506828 7 Li px 33 -0.481691 2 H s + 73 7.084882 5 Li s 131 -7.014623 7 Li s + 15 -2.161221 1 Li px 17 2.110278 1 Li pz + 74 -1.121307 5 Li px 134 1.106784 7 Li pz + 69 -1.004053 5 Li s 127 0.858803 7 Li s + 132 -0.602178 7 Li px 76 0.570100 5 Li pz - Vector 23 Occ=0.000000D+00 E=-6.393368D-02 - MO Center= -1.4D+00, -2.2D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.416713D-02 + MO Center= -1.3D+00, -9.0D-01, -1.3D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.269161 1 Li py 98 -1.274810 6 Li s - 133 -0.902483 7 Li py 75 -0.880134 5 Li py - 53 0.812538 4 H s 33 0.804636 2 H s - 14 -0.738282 1 Li s 15 -0.731416 1 Li px - 17 -0.649236 1 Li pz 102 0.560842 6 Li s + 14 2.577810 1 Li s 16 2.469264 1 Li py + 102 -2.455604 6 Li s 98 -2.070451 6 Li s + 33 1.023666 2 H s 53 1.010922 4 H s + 75 -0.938562 5 Li py 133 -0.924937 7 Li py + 43 0.689952 3 H s 99 0.665146 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.177690D-02 - MO Center= -3.3D-01, -1.5D+00, -6.9D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.184044D-02 + MO Center= -6.5D-01, -1.4D+00, -2.5D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.788997 7 Li s 73 5.338899 5 Li s - 17 1.746466 1 Li pz 105 1.552205 6 Li pz - 103 -1.488993 6 Li px 15 -1.466656 1 Li px - 132 -1.267273 7 Li px 76 1.112340 5 Li pz - 11 1.076317 1 Li px 13 -1.018356 1 Li pz + 73 6.309706 5 Li s 131 -6.270551 7 Li s + 15 -2.000675 1 Li px 17 1.863625 1 Li pz + 103 -1.512211 6 Li px 105 1.508520 6 Li pz + 76 1.335781 5 Li pz 132 -1.305653 7 Li px + 13 -1.067874 1 Li pz 11 1.017815 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.077457D-02 - MO Center= -2.5D+00, -2.0D+00, -1.9D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.022921D-02 + MO Center= -2.1D+00, -1.7D+00, -2.5D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.609234 1 Li s 10 2.084720 1 Li s - 102 -1.408887 6 Li s 15 1.303909 1 Li px - 17 1.133602 1 Li pz 73 -1.067325 5 Li s - 127 -0.917987 7 Li s 76 -0.870607 5 Li pz - 69 -0.830671 5 Li s 132 -0.661968 7 Li px + 14 4.797388 1 Li s 102 -3.753476 6 Li s + 10 1.925645 1 Li s 17 1.784376 1 Li pz + 15 1.577515 1 Li px 131 -1.017318 7 Li s + 69 -0.875672 5 Li s 98 0.841299 6 Li s + 127 -0.784599 7 Li s 132 -0.771354 7 Li px - Vector 26 Occ=0.000000D+00 E=-5.538453D-02 - MO Center= -6.5D-01, -1.8D+00, -7.7D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545495D-02 + MO Center= -7.3D-01, -1.4D+00, -7.6D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.396539 7 Li s 73 1.338818 5 Li s - 75 1.055350 5 Li py 133 -0.993758 7 Li py - 17 0.768339 1 Li pz 15 -0.762630 1 Li px - 74 -0.618506 5 Li px 134 0.612601 7 Li pz - 129 0.277578 7 Li py 71 -0.269955 5 Li py + 73 3.597396 5 Li s 131 -3.524434 7 Li s + 17 1.160527 1 Li pz 75 1.155193 5 Li py + 133 -1.134968 7 Li py 15 -0.971635 1 Li px + 134 0.695853 7 Li pz 74 -0.682313 5 Li px + 102 -0.662830 6 Li s 76 0.657374 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.194717D-02 - MO Center= 1.5D+00, 3.5D-02, 1.2D+00, r^2= 5.6D+01 + Vector 27 Occ=0.000000D+00 E=-5.434733D-02 + MO Center= 1.9D+00, 6.9D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.677164 7 Li s 73 -5.202957 5 Li s - 102 -3.265803 6 Li s 103 3.188115 6 Li px - 132 2.396639 7 Li px 127 1.636060 7 Li s - 76 -1.579689 5 Li pz 134 -1.456805 7 Li pz - 150 -1.444137 8 H s 11 1.377937 1 Li px + 102 17.441814 6 Li s 14 -13.643149 1 Li s + 105 -3.320813 6 Li pz 98 3.297761 6 Li s + 103 -3.257304 6 Li px 10 -2.406616 1 Li s + 17 -2.206273 1 Li pz 73 -2.188989 5 Li s + 15 -2.135377 1 Li px 150 2.102102 8 H s - Vector 28 Occ=0.000000D+00 E=-5.191616D-02 - MO Center= 4.9D-01, -6.0D-01, 8.9D-01, r^2= 6.4D+01 + Vector 28 Occ=0.000000D+00 E=-5.164609D-02 + MO Center= 2.1D-01, -1.7D+00, 1.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.774063 5 Li s 131 -9.796672 7 Li s - 105 3.888771 6 Li pz 76 3.311488 5 Li pz - 132 -2.769874 7 Li px 102 -2.352256 6 Li s - 103 -2.240393 6 Li px 69 2.176616 5 Li s - 127 -1.887906 7 Li s 74 -1.789331 5 Li px + 131 -11.850012 7 Li s 73 11.306639 5 Li s + 103 -3.512279 6 Li px 132 -3.496648 7 Li px + 76 3.410581 5 Li pz 105 3.400700 6 Li pz + 127 -2.524265 7 Li s 69 2.501726 5 Li s + 11 -1.783226 1 Li px 13 1.786922 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.550480D-02 - MO Center= -1.8D+00, -2.1D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.556969D-02 + MO Center= -3.5D-02, -1.8D+00, -3.6D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.904283 1 Li s 102 -37.172631 6 Li s - 15 6.433285 1 Li px 17 6.387257 1 Li pz - 103 5.829921 6 Li px 105 5.667499 6 Li pz - 16 4.343351 1 Li py 131 -4.352865 7 Li s - 73 -4.197246 5 Li s 10 2.599036 1 Li s + 14 29.892805 1 Li s 102 -24.126708 6 Li s + 98 -4.594430 6 Li s 17 4.397238 1 Li pz + 15 3.976543 1 Li px 103 3.768250 6 Li px + 105 3.659511 6 Li pz 131 -3.141331 7 Li s + 10 2.703265 1 Li s 104 2.631308 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.304160D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.251794D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.175560 1 Li s 73 -11.897694 5 Li s - 131 -11.818304 7 Li s 102 -10.583106 6 Li s - 74 3.695936 5 Li px 134 3.659198 7 Li pz - 10 2.434361 1 Li s 105 1.721816 6 Li pz - 103 1.618425 6 Li px 104 1.180025 6 Li py + 14 25.272404 1 Li s 131 -13.060543 7 Li s + 73 -10.739812 5 Li s 134 3.773051 7 Li pz + 74 3.415516 5 Li px 102 -1.642088 6 Li s + 10 1.520357 1 Li s 98 1.365763 6 Li s + 132 -0.981543 7 Li px 128 -0.965332 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.029548D-02 - MO Center= 6.9D-01, -9.2D-01, 6.9D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.003323D-02 + MO Center= 4.3D-01, -1.2D+00, 4.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.236781 6 Li s 14 -22.076144 1 Li s - 98 5.812008 6 Li s 17 -3.973927 1 Li pz - 15 -3.794577 1 Li px 103 -3.753125 6 Li px - 105 -3.638733 6 Li pz 104 -3.567969 6 Li py - 10 -2.613070 1 Li s 53 -2.447439 4 H s + 14 35.700491 1 Li s 131 -15.173614 7 Li s + 73 -13.042167 5 Li s 102 -7.607872 6 Li s + 17 5.092794 1 Li pz 15 4.218844 1 Li px + 132 -3.884864 7 Li px 76 -3.638202 5 Li pz + 10 2.919059 1 Li s 105 2.064720 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.974649D-02 - MO Center= 4.4D-01, -8.5D-01, 2.1D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.567318D-02 + MO Center= -1.5D+00, -2.0D-01, -1.4D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.888509 1 Li s 73 -14.054672 5 Li s - 131 -13.949469 7 Li s 102 11.726946 6 Li s - 76 -4.065870 5 Li pz 132 -3.972706 7 Li px - 10 2.246034 1 Li s 134 1.406149 7 Li pz - 15 1.339507 1 Li px 17 1.307083 1 Li pz + 102 28.822453 6 Li s 14 -25.628995 1 Li s + 15 -4.237940 1 Li px 17 -4.107673 1 Li pz + 103 -4.109351 6 Li px 105 -3.927002 6 Li pz + 16 -3.151670 1 Li py 98 3.033750 6 Li s + 43 2.436779 3 H s 131 -2.319561 7 Li s - Vector 33 Occ=0.000000D+00 E=-3.578395D-02 - MO Center= -7.8D-01, -1.7D+00, -6.7D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.542317D-02 + MO Center= -9.7D-01, -1.2D+00, -1.0D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.496662 1 Li s 102 -4.532334 6 Li s - 16 -3.496207 1 Li py 73 -3.481018 5 Li s - 15 2.793435 1 Li px 75 2.448768 5 Li py - 133 2.432757 7 Li py 76 -1.103979 5 Li pz - 12 1.094359 1 Li py 98 -1.050993 6 Li s + 102 16.572718 6 Li s 14 -13.238666 1 Li s + 16 3.123972 1 Li py 17 -2.728131 1 Li pz + 15 -2.653049 1 Li px 75 -2.542451 5 Li py + 103 -2.533991 6 Li px 133 -2.539640 7 Li py + 105 -2.406809 6 Li pz 73 -1.819565 5 Li s - Vector 34 Occ=0.000000D+00 E=-3.499373D-02 - MO Center= -5.2D-01, -1.6D+00, -4.9D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.446197D-02 + MO Center= -1.5D+00, -1.6D+00, -1.5D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.973601 7 Li s 73 71.005148 5 Li s - 17 33.350349 1 Li pz 15 -32.513075 1 Li px - 134 11.497299 7 Li pz 74 -11.017201 5 Li px - 132 -8.101150 7 Li px 76 7.887942 5 Li pz - 105 4.075917 6 Li pz 103 -3.875941 6 Li px + 73 80.427703 5 Li s 131 -79.401555 7 Li s + 17 36.144861 1 Li pz 15 -35.511810 1 Li px + 74 -12.589731 5 Li px 134 12.565298 7 Li pz + 76 9.371818 5 Li pz 132 -8.989165 7 Li px + 103 -4.153617 6 Li px 105 4.155668 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.436534D-02 - MO Center= -3.3D-01, -1.5D+00, -1.8D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.384932D-02 + MO Center= 8.8D-01, -1.4D+00, 7.3D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.344259 7 Li s 73 36.286748 5 Li s - 17 16.568889 1 Li pz 15 -16.208947 1 Li px - 134 6.691597 7 Li pz 74 -6.330036 5 Li px - 132 -5.406239 7 Li px 76 5.209682 5 Li pz - 53 2.349481 4 H s 13 2.220862 1 Li pz + 131 -9.610665 7 Li s 73 8.921133 5 Li s + 17 3.539516 1 Li pz 15 -3.327800 1 Li px + 33 -2.468432 2 H s 53 2.428358 4 H s + 132 -2.281117 7 Li px 76 2.238538 5 Li pz + 134 2.037211 7 Li pz 13 1.917650 1 Li pz - Vector 36 Occ=0.000000D+00 E=-3.207118D-02 - MO Center= -7.0D-01, -1.6D+00, -8.8D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.134095D-02 + MO Center= -7.7D-01, -1.5D+00, -4.9D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.680699 1 Li s 73 -29.426545 5 Li s - 131 -28.861633 7 Li s 102 21.237367 6 Li s - 74 6.508514 5 Li px 134 6.483590 7 Li pz - 76 -6.227470 5 Li pz 132 -6.038222 7 Li px - 103 -3.362910 6 Li px 105 -3.359969 6 Li pz + 14 40.021875 1 Li s 131 -31.805113 7 Li s + 73 -26.763901 5 Li s 102 19.230403 6 Li s + 134 7.118600 7 Li pz 132 -6.193975 7 Li px + 76 -6.018279 5 Li pz 74 5.889735 5 Li px + 105 -3.443252 6 Li pz 103 -3.182378 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.953820D-02 - MO Center= -3.9D-01, -1.4D+00, -2.9D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.895676D-02 + MO Center= -1.5D-01, -1.4D+00, -2.7D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -63.180826 7 Li s 73 61.248467 5 Li s - 15 -34.338757 1 Li px 17 34.421091 1 Li pz - 134 13.765055 7 Li pz 74 -13.484630 5 Li px - 105 -4.365664 6 Li pz 76 4.219708 5 Li pz - 132 -4.031863 7 Li px 103 3.681648 6 Li px + 73 68.141547 5 Li s 131 -66.053416 7 Li s + 17 37.282769 1 Li pz 15 -35.785624 1 Li px + 74 -14.797863 5 Li px 134 14.645026 7 Li pz + 76 4.730577 5 Li pz 103 4.581340 6 Li px + 132 -4.084204 7 Li px 102 -3.568032 6 Li s - Vector 38 Occ=0.000000D+00 E=-2.837248D-02 - MO Center= 1.8D+00, -4.4D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.817302D-02 + MO Center= 1.8D+00, -6.7D-01, 1.6D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.799317 6 Li s 14 -14.564180 1 Li s - 98 -6.843657 6 Li s 73 -6.725554 5 Li s - 33 5.888543 2 H s 53 5.818779 4 H s - 103 -4.815241 6 Li px 105 -4.250182 6 Li pz - 17 -3.633587 1 Li pz 104 -2.759038 6 Li py + 102 -27.791521 6 Li s 14 26.983215 1 Li s + 131 7.921344 7 Li s 73 -7.485618 5 Li s + 15 7.323045 1 Li px 105 6.004524 6 Li pz + 98 5.799268 6 Li s 33 -5.650440 2 H s + 53 -5.574119 4 H s 103 5.296804 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.667393D-02 - MO Center= 7.5D-03, -1.5D+00, -5.3D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.529230D-02 + MO Center= 1.8D-01, -1.1D+00, 1.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.047812 1 Li s 102 -11.404548 6 Li s - 131 -10.872666 7 Li s 73 -7.978057 5 Li s - 10 -7.121907 1 Li s 17 4.251244 1 Li pz - 15 2.702079 1 Li px 98 2.579104 6 Li s - 103 2.498286 6 Li px 134 2.479058 7 Li pz + 14 26.113206 1 Li s 73 -12.754249 5 Li s + 131 -7.721532 7 Li s 10 -7.125633 1 Li s + 102 -5.030129 6 Li s 15 4.141084 1 Li px + 98 3.238392 6 Li s 74 2.754804 5 Li px + 76 -2.734807 5 Li pz 132 -2.364220 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.623940D-02 - MO Center= -8.7D-01, -1.6D+00, -5.7D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.580219D-02 + MO Center= -5.7D-01, -1.5D+00, -7.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.321183 7 Li s 69 7.030208 5 Li s - 13 4.784591 1 Li pz 11 -4.672830 1 Li px - 130 3.136711 7 Li pz 70 -2.993752 5 Li px - 128 -2.607691 7 Li px 72 2.577122 5 Li pz - 15 -2.450683 1 Li px 17 2.420414 1 Li pz + 69 7.229421 5 Li s 127 -7.130973 7 Li s + 11 -4.745929 1 Li px 13 4.750951 1 Li pz + 70 -3.089925 5 Li px 130 3.093827 7 Li pz + 72 2.596399 5 Li pz 128 -2.520084 7 Li px + 17 2.074510 1 Li pz 15 -1.921573 1 Li px - Vector 41 Occ=0.000000D+00 E=-7.770426D-03 - MO Center= -6.3D-03, -8.1D-01, 4.9D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.816023D-03 + MO Center= 3.8D-01, 5.3D-02, 4.1D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.077799 1 Li s 131 -10.594915 7 Li s - 73 -9.777191 5 Li s 102 8.825170 6 Li s - 98 4.661138 6 Li s 10 -3.374896 1 Li s - 33 -2.596964 2 H s 53 -2.546545 4 H s - 132 -2.475954 7 Li px 76 -2.435710 5 Li pz + 102 11.867662 6 Li s 73 -11.766568 5 Li s + 14 11.210340 1 Li s 131 -11.246344 7 Li s + 98 3.898136 6 Li s 10 -3.526881 1 Li s + 76 -2.697402 5 Li pz 132 -2.650599 7 Li px + 103 -2.540652 6 Li px 105 -2.437737 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.070228D-03 - MO Center= -4.9D-02, -7.8D-01, -9.0D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.745661D-03 + MO Center= 1.4D-02, -8.7D-01, 1.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.940224 6 Li s 14 -2.703846 1 Li s - 73 -1.170205 5 Li s 100 -1.035303 6 Li py - 103 -0.954054 6 Li px 98 0.949220 6 Li s - 105 -0.905168 6 Li pz 150 -0.850208 8 H s - 17 -0.782857 1 Li pz 96 0.785410 6 Li py + 102 8.849558 6 Li s 14 -6.025147 1 Li s + 103 -1.513639 6 Li px 105 -1.474873 6 Li pz + 131 -1.209354 7 Li s 73 -1.113071 5 Li s + 150 -1.027289 8 H s 100 -1.000132 6 Li py + 15 -0.988141 1 Li px 17 -0.951591 1 Li pz - Vector 43 Occ=0.000000D+00 E= 8.858226D-03 - MO Center= -6.5D-01, -1.3D+00, -7.5D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.086951D-03 + MO Center= 3.0D-02, -9.2D-02, 3.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.576600 6 Li s 14 -8.547825 1 Li s - 98 -7.698090 6 Li s 33 3.117893 2 H s - 53 3.090681 4 H s 131 -2.900315 7 Li s - 73 -2.436318 5 Li s 103 -2.353246 6 Li px - 105 -2.337973 6 Li pz 72 1.687974 5 Li pz + 102 14.480569 6 Li s 14 -5.805827 1 Li s + 98 5.240390 6 Li s 131 -3.866883 7 Li s + 73 -3.733384 5 Li s 69 -3.085898 5 Li s + 127 -3.081800 7 Li s 103 -2.596454 6 Li px + 105 -2.459636 6 Li pz 99 -2.354531 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.461963D-02 - MO Center= 1.9D-01, -5.0D-01, 5.3D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.557184D-03 + MO Center= 2.0D-01, -8.3D-01, 2.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.468199 1 Li s 102 -26.270753 6 Li s - 73 -9.588211 5 Li s 15 7.594328 1 Li px - 105 5.205228 6 Li pz 103 4.226331 6 Li px - 10 -3.112211 1 Li s 16 2.649753 1 Li py - 17 2.588325 1 Li pz 131 -2.508105 7 Li s + 102 25.383962 6 Li s 14 -10.428678 1 Li s + 131 -6.622767 7 Li s 98 -5.834863 6 Li s + 73 -5.763210 5 Li s 105 -4.253586 6 Li pz + 103 -4.195428 6 Li px 33 3.304760 2 H s + 53 3.104138 4 H s 132 -2.229502 7 Li px - Vector 45 Occ=0.000000D+00 E= 1.511262D-02 - MO Center= -8.0D-01, -1.7D+00, -8.8D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.514797D-02 + MO Center= -4.4D-01, -1.6D+00, -5.6D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.315425 7 Li s 73 20.010136 5 Li s - 17 15.156989 1 Li pz 15 -13.334692 1 Li px - 14 6.381776 1 Li s 102 -5.337249 6 Li s - 134 4.901840 7 Li pz 74 -4.729003 5 Li px - 103 4.207442 6 Li px 13 -2.673908 1 Li pz + 131 -24.512201 7 Li s 14 23.787197 1 Li s + 17 14.774242 1 Li pz 73 9.576231 5 Li s + 102 -8.873942 6 Li s 15 -8.475059 1 Li px + 134 4.995325 7 Li pz 103 4.481809 6 Li px + 10 -3.312803 1 Li s 13 -3.248061 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.616104D-02 - MO Center= 8.5D-03, -1.2D+00, -1.3D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.553015D-02 + MO Center= -3.5D-01, -1.6D+00, -2.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.091468 6 Li s 131 -6.859674 7 Li s - 14 4.341056 1 Li s 73 -4.022573 5 Li s - 98 2.110125 6 Li s 10 -1.938895 1 Li s - 71 1.446582 5 Li py 132 -1.384530 7 Li px - 75 -1.354817 5 Li py 105 -1.269930 6 Li pz + 14 29.894586 1 Li s 73 -23.030202 5 Li s + 15 12.623888 1 Li px 102 -9.828368 6 Li s + 17 -5.332622 1 Li pz 74 4.276622 5 Li px + 105 4.209774 6 Li pz 10 -4.021204 1 Li s + 11 -2.982815 1 Li px 131 2.976274 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.661637D-02 - MO Center= -5.4D-01, 5.3D-01, 6.3D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.632568D-02 + MO Center= -7.6D-01, -1.2D+00, -8.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.055828 6 Li s 73 -13.064569 5 Li s - 131 -13.006656 7 Li s 14 8.441681 1 Li s - 98 5.000223 6 Li s 10 -4.627652 1 Li s - 105 -3.043773 6 Li pz 76 -2.979162 5 Li pz - 103 -2.715952 6 Li px 132 -2.598103 7 Li px + 73 2.395721 5 Li s 131 -1.783695 7 Li s + 15 -1.579848 1 Li px 71 1.482373 5 Li py + 129 -1.485388 7 Li py 17 1.390236 1 Li pz + 67 -0.970234 5 Li py 133 0.966407 7 Li py + 125 0.960827 7 Li py 75 -0.942613 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.584276D-02 - MO Center= -5.4D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.582515D-02 + MO Center= -3.6D-01, -5.4D-02, -4.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.966470 6 Li s 14 -15.325785 1 Li s - 73 -7.912051 5 Li s 98 -7.763886 6 Li s - 131 -7.430218 7 Li s 10 6.982455 1 Li s - 103 -4.298230 6 Li px 105 -4.266774 6 Li pz - 17 -3.348233 1 Li pz 15 -3.122208 1 Li px + 102 21.820058 6 Li s 14 -11.156972 1 Li s + 73 -5.534059 5 Li s 131 -5.539309 7 Li s + 98 -5.196167 6 Li s 10 4.685355 1 Li s + 103 -3.476303 6 Li px 105 -3.397090 6 Li pz + 15 -2.535558 1 Li px 17 -2.527193 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.760108D-02 - MO Center= 7.5D-03, -1.4D+00, 3.3D-02, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.621611D-02 + MO Center= -1.2D-02, -2.8D+00, -6.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.959234 6 Li s 73 -10.040214 5 Li s - 14 -3.659806 1 Li s 17 -3.311253 1 Li pz - 103 -2.673603 6 Li px 104 -1.914147 6 Li py - 76 -1.803153 5 Li pz 131 -1.740906 7 Li s - 101 -1.707439 6 Li pz 105 -1.705456 6 Li pz + 102 27.091447 6 Li s 14 -11.915233 1 Li s + 73 -7.857877 5 Li s 131 -7.577602 7 Li s + 98 -5.090099 6 Li s 10 4.433000 1 Li s + 103 -4.199267 6 Li px 105 -4.022264 6 Li pz + 17 -2.919017 1 Li pz 15 -2.719214 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.811854D-02 - MO Center= -5.8D-01, -1.5D+00, -4.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.792126D-02 + MO Center= -6.5D-01, -1.5D+00, -4.9D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.789448 7 Li s 73 -10.544991 5 Li s - 15 6.898838 1 Li px 17 -6.449564 1 Li pz - 102 -4.349889 6 Li s 134 -3.361939 7 Li pz - 74 3.144179 5 Li px 13 2.350222 1 Li pz - 69 2.337910 5 Li s 99 2.181951 6 Li px + 131 -13.869646 7 Li s 73 12.882827 5 Li s + 15 -7.444064 1 Li px 17 7.166578 1 Li pz + 134 3.714566 7 Li pz 74 -3.535122 5 Li px + 11 2.447445 1 Li px 13 -2.346232 1 Li pz + 127 2.317296 7 Li s 69 -2.212347 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.827833D-02 - MO Center= -6.8D-01, -1.6D+00, -5.9D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.844515D-02 + MO Center= -5.9D-01, -1.5D+00, -6.6D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.468130 7 Li s 73 37.003507 5 Li s - 17 15.801793 1 Li pz 15 -15.445916 1 Li px - 127 9.885489 7 Li s 69 -9.625015 5 Li s - 134 6.178374 7 Li pz 74 -5.952523 5 Li px - 13 -5.190191 1 Li pz 132 -5.090513 7 Li px + 73 38.710386 5 Li s 131 -38.397675 7 Li s + 17 16.152244 1 Li pz 15 -15.912096 1 Li px + 69 -9.867086 5 Li s 127 9.833218 7 Li s + 134 6.274826 7 Li pz 74 -6.229312 5 Li px + 13 -5.210829 1 Li pz 11 5.154857 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.314247D-02 - MO Center= -1.5D+00, -2.5D+00, -1.4D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.334209D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.304926 1 Li s 131 -16.484447 7 Li s - 73 -15.623032 5 Li s 10 -5.566100 1 Li s - 98 -3.877389 6 Li s 134 3.762843 7 Li pz - 69 3.609675 5 Li s 127 3.608641 7 Li s - 74 3.587341 5 Li px 132 -2.750823 7 Li px + 14 30.668461 1 Li s 73 -18.056853 5 Li s + 131 -17.752890 7 Li s 10 -5.879694 1 Li s + 102 5.346261 6 Li s 74 4.095523 5 Li px + 134 4.081522 7 Li pz 98 -4.029363 6 Li s + 127 3.643133 7 Li s 69 3.574910 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.419371D-02 - MO Center= -1.2D+00, -1.3D+00, -1.2D+00, r^2= 2.7D+01 + Vector 53 Occ=0.000000D+00 E= 4.448844D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.107711 1 Li s 131 -5.286772 7 Li s - 73 -4.398042 5 Li s 12 -2.313820 1 Li py - 16 2.158607 1 Li py 98 -1.671204 6 Li s - 102 1.572267 6 Li s 134 1.430342 7 Li pz - 10 -1.315483 1 Li s 8 1.268739 1 Li py + 12 2.723394 1 Li py 16 -2.231894 1 Li py + 8 -1.490348 1 Li py 14 1.270693 1 Li s + 102 -1.190829 6 Li s 75 1.006354 5 Li py + 133 0.999808 7 Li py 71 -0.890453 5 Li py + 129 -0.882305 7 Li py 100 -0.851353 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.513235D-02 - MO Center= -3.1D-01, -1.7D+00, -2.1D-01, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 5.543365D-02 + MO Center= -3.3D-01, -1.4D+00, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.507114 7 Li s 73 17.231677 5 Li s - 33 9.860160 2 H s 17 9.218143 1 Li pz - 53 -9.236893 4 H s 15 -9.074773 1 Li px - 74 -2.706240 5 Li px 134 2.719480 7 Li pz - 127 -2.093751 7 Li s 11 1.926343 1 Li px + 73 18.602883 5 Li s 131 -18.324919 7 Li s + 33 9.907587 2 H s 17 9.783860 1 Li pz + 15 -9.594914 1 Li px 53 -9.323659 4 H s + 74 -2.973379 5 Li px 134 2.928915 7 Li pz + 13 -2.116719 1 Li pz 11 2.009543 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.819269D-02 - MO Center= -2.1D-01, -1.1D+00, -4.0D-01, r^2= 1.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.817983D-02 + MO Center= -2.2D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.202746 7 Li s 53 3.601851 4 H s - 73 -2.053714 5 Li s 15 1.764080 1 Li px - 17 -1.761868 1 Li pz 98 -1.644925 6 Li s - 14 -1.480663 1 Li s 69 -1.149131 5 Li s - 10 0.997118 1 Li s 127 -0.819373 7 Li s + 142 -0.777572 7 Li dxy 87 0.770410 5 Li dyz + 33 0.658714 2 H s 53 0.657207 4 H s + 116 -0.629956 6 Li dyz 113 0.619324 6 Li dxy + 14 -0.593155 1 Li s 98 -0.501705 6 Li s + 69 -0.344973 5 Li s 10 0.333349 1 Li s - Vector 56 Occ=0.000000D+00 E= 6.383232D-02 - MO Center= 3.0D-01, -6.4D-01, 6.2D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.407263D-02 + MO Center= 1.7D-01, -1.2D+00, 2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.527009 4 H s 33 9.258981 2 H s - 98 -8.922623 6 Li s 14 -7.427291 1 Li s - 10 6.765454 1 Li s 73 5.806134 5 Li s - 69 -5.452145 5 Li s 131 4.248059 7 Li s - 127 -4.224391 7 Li s 99 2.537518 6 Li px + 14 10.002038 1 Li s 53 -9.813373 4 H s + 33 -9.600728 2 H s 98 9.179239 6 Li s + 10 -7.082468 1 Li s 127 5.408111 7 Li s + 69 5.114159 5 Li s 131 -4.168413 7 Li s + 73 -3.680415 5 Li s 102 -2.842868 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.400344D-02 - MO Center= -1.6D-01, 1.4D-01, -5.9D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.545166D-02 + MO Center= -8.9D-01, -1.5D+00, -9.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.041836 1 Li s 33 -3.746852 2 H s - 73 3.583652 5 Li s 11 3.373464 1 Li px - 53 -3.358744 4 H s 127 3.063962 7 Li s - 150 2.149028 8 H s 43 -2.051456 3 H s - 14 -1.918196 1 Li s 98 -1.729485 6 Li s + 69 7.524288 5 Li s 127 -6.784206 7 Li s + 131 6.645296 7 Li s 73 -6.564200 5 Li s + 13 5.236671 1 Li pz 11 -4.803799 1 Li px + 70 -2.799889 5 Li px 130 2.735520 7 Li pz + 15 2.715095 1 Li px 17 -2.716829 1 Li pz - Vector 58 Occ=0.000000D+00 E= 7.517726D-02 - MO Center= -1.3D+00, -1.4D+00, -3.6D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.692384D-02 + MO Center= -7.6D-01, -1.4D+00, -8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.342299 7 Li s 127 7.052491 7 Li s - 69 -6.335907 5 Li s 73 5.485255 5 Li s - 13 -5.342021 1 Li pz 11 4.067690 1 Li px - 17 2.901511 1 Li pz 130 -2.803915 7 Li pz - 10 -2.481494 1 Li s 15 -2.438205 1 Li px + 33 8.893415 2 H s 102 8.406737 6 Li s + 53 7.734574 4 H s 10 -5.869181 1 Li s + 73 -3.731786 5 Li s 127 -3.180705 7 Li s + 11 -2.893677 1 Li px 131 -2.846695 7 Li s + 13 -1.749456 1 Li pz 103 -1.687485 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.909551D-02 - MO Center= 1.7D-01, 4.3D-01, 1.5D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.185854D-02 + MO Center= 4.7D-01, 2.5D+00, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.203714 6 Li s 33 8.832832 2 H s - 53 7.792110 4 H s 98 -4.314030 6 Li s - 131 -3.242728 7 Li s 73 -3.101549 5 Li s - 10 -2.527754 1 Li s 127 -2.503187 7 Li s - 69 -2.488999 5 Li s 43 -2.331705 3 H s + 102 6.079832 6 Li s 14 -4.165966 1 Li s + 150 -3.258750 8 H s 33 -3.211118 2 H s + 43 3.032626 3 H s 98 2.949396 6 Li s + 53 -2.464332 4 H s 149 2.188612 8 H s + 42 -2.130711 3 H s 73 -1.017952 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.030120D-02 - MO Center= -2.2D-01, -1.3D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.062679D-02 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.349807 4 H s 33 10.638767 2 H s - 127 -9.268040 7 Li s 69 9.214999 5 Li s - 13 4.528550 1 Li pz 11 -4.458955 1 Li px - 97 -2.492234 6 Li pz 95 2.407507 6 Li px - 130 2.222940 7 Li pz 68 2.155856 5 Li pz + 33 11.022373 2 H s 53 -10.906162 4 H s + 69 9.336709 5 Li s 127 -9.207088 7 Li s + 13 4.601985 1 Li pz 11 -4.456942 1 Li px + 95 2.442276 6 Li px 97 -2.433411 6 Li pz + 130 2.232768 7 Li pz 124 -2.209046 7 Li px - Vector 61 Occ=0.000000D+00 E= 9.912684D-02 - MO Center= -5.0D-01, -1.5D+00, -7.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.920344D-02 + MO Center= -7.3D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.726819 5 Li dxy 145 -0.670984 7 Li dyz - 69 0.624664 5 Li s 53 -0.605358 4 H s - 127 -0.553246 7 Li s 28 0.514453 1 Li dyz - 33 0.515714 2 H s 102 -0.494051 6 Li s - 25 -0.453764 1 Li dxy 116 -0.367083 6 Li dyz + 102 1.229105 6 Li s 14 -0.966146 1 Li s + 145 -0.868745 7 Li dyz 84 0.793380 5 Li dxy + 25 -0.576903 1 Li dxy 150 -0.525101 8 H s + 43 0.513616 3 H s 28 0.452000 1 Li dyz + 113 0.450811 6 Li dxy 127 0.400562 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.009992D-01 - MO Center= 3.2D-02, -9.3D-02, 1.1D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.992364D-02 + MO Center= 2.4D-01, 3.3D-01, 3.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.442492 6 Li s 150 -2.129374 8 H s - 43 1.754643 3 H s 10 -1.451880 1 Li s - 98 1.441808 6 Li s 131 -1.314974 7 Li s - 73 -1.287877 5 Li s 149 1.242825 8 H s - 42 -1.051987 3 H s 127 0.861165 7 Li s + 102 6.358527 6 Li s 14 -5.101854 1 Li s + 150 -2.680508 8 H s 43 2.637161 3 H s + 149 1.435334 8 H s 42 -1.427337 3 H s + 10 -1.349011 1 Li s 98 1.236267 6 Li s + 103 -0.917631 6 Li px 105 -0.899452 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.250861D-01 - MO Center= 6.7D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.236193D-01 + MO Center= 1.5D-01, -1.4D+00, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.169845 4 H s 33 5.484252 2 H s - 10 -2.472339 1 Li s 94 -2.423380 6 Li s - 102 -2.258127 6 Li s 98 -2.094441 6 Li s - 97 1.692907 6 Li pz 68 -1.624351 5 Li pz - 95 1.579865 6 Li px 124 -1.523175 7 Li px + 53 6.353437 4 H s 33 5.091712 2 H s + 10 -2.627110 1 Li s 94 -2.431736 6 Li s + 97 1.905727 6 Li pz 98 -1.776920 6 Li s + 68 -1.766835 5 Li pz 95 1.613007 6 Li px + 124 -1.477385 7 Li px 65 -1.344008 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.291405D-01 - MO Center= -4.2D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.286508D-01 + MO Center= -4.5D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.927057 2 H s 53 -6.062978 4 H s - 95 1.561891 6 Li px 13 -1.398541 1 Li pz - 123 -1.346988 7 Li s 97 -1.335558 6 Li pz - 124 -1.322196 7 Li px 11 1.299247 1 Li px - 32 1.173777 2 H s 65 1.175512 5 Li s + 33 7.385788 2 H s 53 -5.626169 4 H s + 95 1.665616 6 Li px 13 -1.517055 1 Li pz + 123 -1.446248 7 Li s 124 -1.445662 7 Li px + 32 1.236091 2 H s 97 -1.236328 6 Li pz + 11 1.181632 1 Li px 65 1.087624 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.421719D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.428080D-01 + MO Center= -7.0D-01, -1.5D+00, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.695128 1 Li s 33 3.120026 2 H s - 53 2.916362 4 H s 10 -2.025980 1 Li s - 102 -1.672348 6 Li s 98 -1.040022 6 Li s - 73 -0.982344 5 Li s 131 -0.839116 7 Li s - 11 -0.730715 1 Li px 13 -0.704603 1 Li pz + 14 3.121436 1 Li s 53 3.136411 4 H s + 33 2.756562 2 H s 10 -2.034114 1 Li s + 102 -1.966549 6 Li s 98 -0.898890 6 Li s + 13 -0.803756 1 Li pz 11 -0.757794 1 Li px + 94 -0.729963 6 Li s 69 -0.654820 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.528169D-01 - MO Center= -7.0D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.523946D-01 + MO Center= -6.0D-01, -1.5D+00, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.586900 6 Li s 73 -1.304767 5 Li s - 131 -1.246821 7 Li s 14 -0.896391 1 Li s - 145 -0.875597 7 Li dyz 84 -0.853957 5 Li dxy - 98 0.565093 6 Li s 103 -0.561818 6 Li px - 105 -0.556704 6 Li pz 33 -0.438669 2 H s + 102 2.388387 6 Li s 84 -1.086848 5 Li dxy + 145 -1.059457 7 Li dyz 131 -1.019445 7 Li s + 73 -1.005495 5 Li s 25 0.497510 1 Li dxy + 28 0.475067 1 Li dyz 103 -0.412187 6 Li px + 142 -0.409546 7 Li dxy 87 -0.404449 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.775236D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.770900D-01 + MO Center= -3.0D-01, -1.4D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.010107 6 Li s 73 -0.985491 5 Li s - 131 -0.978385 7 Li s 87 -0.960935 5 Li dyz - 142 -0.926241 7 Li dxy 14 -0.907746 1 Li s - 145 0.734109 7 Li dyz 84 0.706980 5 Li dxy - 116 -0.475704 6 Li dyz 103 -0.453810 6 Li px + 102 2.176321 6 Li s 131 -1.171429 7 Li s + 73 -1.159213 5 Li s 87 -1.057091 5 Li dyz + 142 -0.962288 7 Li dxy 145 0.761375 7 Li dyz + 84 0.707918 5 Li dxy 116 -0.612804 6 Li dyz + 113 -0.523678 6 Li dxy 71 -0.452354 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.872029D-01 - MO Center= 1.4D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.862337D-01 + MO Center= 1.9D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.036798 6 Li dxy 116 -1.033151 6 Li dyz - 142 0.708277 7 Li dxy 87 -0.662033 5 Li dyz - 143 -0.298228 7 Li dxz 144 0.295701 7 Li dyy - 112 -0.288791 6 Li dxx 85 0.282578 5 Li dxz - 86 -0.283498 5 Li dyy 117 0.265588 6 Li dzz + 113 1.115636 6 Li dxy 116 -1.078956 6 Li dyz + 142 0.900115 7 Li dxy 87 -0.785655 5 Li dyz + 84 -0.411784 5 Li dxy 145 0.337611 7 Li dyz + 25 -0.273421 1 Li dxy 28 0.243905 1 Li dyz + 129 0.179694 7 Li py 71 -0.138823 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.002566D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.007618D-01 + MO Center= -2.3D-01, -1.4D+00, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.291648 5 Li s 127 2.206234 7 Li s - 33 -1.901325 2 H s 53 -1.801101 4 H s - 94 1.579140 6 Li s 14 -1.106994 1 Li s - 85 -1.106313 5 Li dxz 143 -1.031623 7 Li dxz - 10 -0.995996 1 Li s 95 -0.958802 6 Li px + 127 2.295249 7 Li s 69 2.181656 5 Li s + 14 -1.973455 1 Li s 33 -1.738276 2 H s + 53 -1.538587 4 H s 94 1.452809 6 Li s + 143 -1.117069 7 Li dxz 85 -1.069696 5 Li dxz + 95 -0.997713 6 Li px 114 -0.964892 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141252D-01 - MO Center= -1.9D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.125064D-01 + MO Center= -5.6D-02, -1.3D+00, 6.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.551927 4 H s 33 12.449183 2 H s - 98 -11.044251 6 Li s 14 -5.048944 1 Li s - 94 -3.872082 6 Li s 6 -3.026284 1 Li s - 102 3.009156 6 Li s 65 -2.594395 5 Li s - 123 -2.593301 7 Li s 127 -2.584855 7 Li s + 33 12.641644 2 H s 53 11.652820 4 H s + 98 -11.358241 6 Li s 102 4.293974 6 Li s + 94 -4.087967 6 Li s 14 -3.443265 1 Li s + 6 -2.840339 1 Li s 123 -2.718172 7 Li s + 32 2.561339 2 H s 124 -2.506329 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.239598D-01 - MO Center= 3.6D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224225D-01 + MO Center= 2.4D-01, -1.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.138763 1 Li s 98 -4.859823 6 Li s - 73 -2.682476 5 Li s 131 -2.019443 7 Li s - 53 2.002266 4 H s 33 1.791083 2 H s - 52 1.634828 4 H s 127 1.368251 7 Li s - 32 1.360119 2 H s 99 1.174999 6 Li px + 14 5.677360 1 Li s 131 -2.385936 7 Li s + 69 2.068585 5 Li s 127 1.920344 7 Li s + 53 -1.778411 4 H s 73 -1.742927 5 Li s + 102 -1.634370 6 Li s 33 -1.585084 2 H s + 98 -1.541186 6 Li s 10 -1.352309 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.310914D-01 - MO Center= -7.0D-01, -1.6D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.313442D-01 + MO Center= -5.4D-01, -1.5D+00, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.614664 7 Li s 73 8.800011 5 Li s - 17 5.713148 1 Li pz 15 -5.475833 1 Li px - 134 1.878651 7 Li pz 74 -1.761415 5 Li px - 69 1.482282 5 Li s 32 1.363956 2 H s - 127 -1.363872 7 Li s 52 -1.100518 4 H s + 73 9.685577 5 Li s 131 -9.367431 7 Li s + 17 5.806336 1 Li pz 15 -5.770234 1 Li px + 74 -1.944910 5 Li px 134 1.926150 7 Li pz + 127 -1.568261 7 Li s 69 1.476357 5 Li s + 52 -1.422442 4 H s 32 1.216951 2 H s - Vector 73 Occ=0.000000D+00 E= 2.414138D-01 - MO Center= -5.7D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.420255D-01 + MO Center= -6.4D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.222272 4 H s 33 5.162638 2 H s - 127 -2.418846 7 Li s 69 2.395114 5 Li s - 52 -1.583164 4 H s 32 1.411949 2 H s - 97 -1.167811 6 Li pz 95 1.160930 6 Li px - 68 1.130753 5 Li pz 128 -1.129521 7 Li px + 53 -5.271513 4 H s 33 4.890664 2 H s + 69 2.297634 5 Li s 127 -2.290428 7 Li s + 32 1.375317 2 H s 52 -1.336445 4 H s + 97 -1.178834 6 Li pz 128 -1.139829 7 Li px + 88 1.119980 5 Li dzz 141 -1.117578 7 Li dxx - Vector 74 Occ=0.000000D+00 E= 2.658197D-01 - MO Center= -1.6D-01, -1.4D+00, -1.3D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.638870D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.568785 6 Li s 14 -1.404365 1 Li s - 116 -1.167106 6 Li dyz 113 -1.125645 6 Li dxy - 28 -1.044328 1 Li dyz 25 -1.022827 1 Li dxy - 33 -0.836052 2 H s 27 -0.796940 1 Li dyy - 26 0.785806 1 Li dxz 115 -0.689039 6 Li dyy + 102 1.984366 6 Li s 25 -1.523512 1 Li dxy + 28 -1.471392 1 Li dyz 113 -1.406528 6 Li dxy + 116 -1.398888 6 Li dyz 73 -0.800515 5 Li s + 131 -0.763505 7 Li s 8 -0.751580 1 Li py + 96 0.578388 6 Li py 14 -0.344849 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.756131D-01 - MO Center= -8.5D-01, -1.8D+00, -8.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.768527D-01 + MO Center= -9.6D-01, -1.4D+00, -9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.724000 2 H s 53 -3.544597 4 H s - 32 2.443598 2 H s 52 -2.119056 4 H s - 95 1.418608 6 Li px 97 -1.178430 6 Li pz - 124 -1.111219 7 Li px 7 1.027427 1 Li px - 25 -1.000567 1 Li dxy 24 0.989719 1 Li dxx + 33 2.210662 2 H s 53 -2.091454 4 H s + 28 -1.608390 1 Li dyz 25 1.532517 1 Li dxy + 32 1.358958 2 H s 52 -1.309513 4 H s + 145 -1.092671 7 Li dyz 84 1.080624 5 Li dxy + 97 -0.784682 6 Li pz 95 0.733616 6 Li px - Vector 76 Occ=0.000000D+00 E= 2.792539D-01 - MO Center= -7.2D-01, -1.5D+00, -7.3D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.791380D-01 + MO Center= -7.1D-01, -1.6D+00, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.787933 2 H s 53 -7.434466 4 H s - 32 4.851363 2 H s 52 -4.620613 4 H s - 95 2.897859 6 Li px 97 -2.495564 6 Li pz - 73 2.431809 5 Li s 124 -2.326254 7 Li px - 131 -2.232339 7 Li s 7 2.202775 1 Li px + 33 8.624571 2 H s 53 -7.858421 4 H s + 32 5.450583 2 H s 52 -4.787097 4 H s + 95 2.911145 6 Li px 97 -2.914050 6 Li pz + 124 -2.626549 7 Li px 131 -2.491892 7 Li s + 9 -2.410032 1 Li pz 68 2.310068 5 Li pz - Vector 77 Occ=0.000000D+00 E= 2.883135D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.870240D-01 + MO Center= 1.7D-03, -1.3D+00, -3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.750578 2 H s 53 5.769218 4 H s - 52 4.947983 4 H s 32 4.828641 2 H s - 10 -4.562555 1 Li s 94 -4.518876 6 Li s - 65 -2.997642 5 Li s 123 -2.874050 7 Li s - 68 -2.834475 5 Li pz 124 -2.753877 7 Li px + 94 -5.110823 6 Li s 53 5.081837 4 H s + 33 4.955074 2 H s 32 4.686670 2 H s + 52 4.677963 4 H s 10 -3.584066 1 Li s + 95 3.180221 6 Li px 97 3.178535 6 Li pz + 123 -2.837876 7 Li s 124 -2.758437 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.992568D-01 - MO Center= -1.8D-01, -1.2D+00, -7.3D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.959751D-01 + MO Center= -2.5D-01, -1.3D+00, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.097659 1 Li s 102 -11.631476 6 Li s - 10 -5.014522 1 Li s 6 -4.603730 1 Li s - 94 4.369205 6 Li s 9 -4.068846 1 Li pz - 97 -3.833569 6 Li pz 7 -3.704411 1 Li px - 95 -3.692990 6 Li px 131 -3.400709 7 Li s + 14 17.662463 1 Li s 102 -11.439914 6 Li s + 10 -5.602549 1 Li s 6 -4.909267 1 Li s + 7 -4.252526 1 Li px 9 -3.976950 1 Li pz + 95 -3.421110 6 Li px 94 3.327976 6 Li s + 97 -3.285715 6 Li pz 73 -3.045024 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.157466D-01 - MO Center= -4.9D-01, -1.5D+00, -5.6D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.157156D-01 + MO Center= -4.9D-01, -1.4D+00, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.205968 2 H s 53 -10.135046 4 H s - 69 6.610038 5 Li s 127 -6.632986 7 Li s - 32 5.325517 2 H s 52 -5.196749 4 H s - 65 4.227443 5 Li s 123 -4.159284 7 Li s - 97 -3.747090 6 Li pz 124 -3.731517 7 Li px + 53 -10.351096 4 H s 33 10.040567 2 H s + 69 6.714141 5 Li s 127 -6.591750 7 Li s + 52 -5.366671 4 H s 32 5.117059 2 H s + 65 4.258355 5 Li s 123 -4.169709 7 Li s + 68 3.891158 5 Li pz 97 -3.744272 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.424946D-01 - MO Center= -3.8D-01, -2.8D-01, -2.8D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.403507D-01 + MO Center= -3.2D-01, 1.8D-02, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.744687 1 Li s 131 -5.372824 7 Li s - 73 -5.020776 5 Li s 123 3.483739 7 Li s - 65 3.399750 5 Li s 53 -3.177280 4 H s - 33 -3.042205 2 H s 69 3.000044 5 Li s - 127 2.978497 7 Li s 10 -2.770195 1 Li s + 14 10.857847 1 Li s 73 -5.477566 5 Li s + 131 -5.228979 7 Li s 53 -3.996583 4 H s + 65 3.645685 5 Li s 33 -3.564377 2 H s + 123 3.410075 7 Li s 69 3.265576 5 Li s + 127 2.960440 7 Li s 10 -2.703519 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.588027D-01 - MO Center= -2.7D-01, -1.6D-01, -2.9D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.593979D-01 + MO Center= -1.4D-01, -3.5D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.845856 6 Li s 131 -4.403277 7 Li s - 73 -3.795627 5 Li s 53 -2.876478 4 H s - 33 -2.798094 2 H s 10 -1.996618 1 Li s - 14 1.865890 1 Li s 6 -1.805991 1 Li s - 127 1.778827 7 Li s 94 -1.755519 6 Li s + 102 5.181206 6 Li s 73 -3.881137 5 Li s + 131 -3.559395 7 Li s 14 2.759710 1 Li s + 33 -2.724073 2 H s 53 -2.505497 4 H s + 10 -2.148298 1 Li s 6 -1.877439 1 Li s + 127 1.790236 7 Li s 94 -1.739409 6 Li s - Vector 82 Occ=0.000000D+00 E= 3.657619D-01 - MO Center= -2.8D-02, 1.4D+00, 2.0D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.632978D-01 + MO Center= -2.2D-01, 6.6D-01, -2.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.212747 6 Li s 73 -5.134111 5 Li s - 131 -5.051473 7 Li s 53 3.749776 4 H s - 33 3.712734 2 H s 14 -3.472977 1 Li s - 98 -2.570210 6 Li s 103 -2.345567 6 Li px - 105 -2.277964 6 Li pz 42 1.326624 3 H s + 102 11.168233 6 Li s 131 -4.698955 7 Li s + 73 -4.207083 5 Li s 33 3.821599 2 H s + 53 3.769889 4 H s 98 -2.566285 6 Li s + 103 -1.929326 6 Li px 105 -1.876814 6 Li pz + 14 -1.793538 1 Li s 10 -1.392557 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.747879D-01 - MO Center= -4.4D-01, -1.4D+00, -3.0D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.748707D-01 + MO Center= -3.0D-01, -1.2D+00, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.214662 1 Li s 131 -3.600008 7 Li s - 73 -3.189225 5 Li s 94 -2.929722 6 Li s - 98 -1.918703 6 Li s 102 1.653193 6 Li s - 10 1.512915 1 Li s 115 1.360830 6 Li dyy - 126 -1.254123 7 Li pz 117 1.171991 6 Li dzz + 14 5.247879 1 Li s 131 -4.089018 7 Li s + 73 -3.564762 5 Li s 94 -3.062669 6 Li s + 102 2.598835 6 Li s 98 -2.248635 6 Li s + 115 1.462553 6 Li dyy 10 1.377972 1 Li s + 126 -1.305348 7 Li pz 66 -1.255949 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.818644D-01 - MO Center= -2.0D-01, -1.4D+00, -3.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.819233D-01 + MO Center= -1.9D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.360719 5 Li s 131 -12.256758 7 Li s - 53 -5.630920 4 H s 33 5.553312 2 H s - 17 5.349472 1 Li pz 15 -5.215759 1 Li px - 65 -2.451807 5 Li s 123 2.321706 7 Li s - 52 -2.212605 4 H s 32 2.176363 2 H s + 73 12.652090 5 Li s 131 -12.511701 7 Li s + 53 -5.727335 4 H s 33 5.614300 2 H s + 17 5.437457 1 Li pz 15 -5.391193 1 Li px + 123 2.393812 7 Li s 65 -2.319074 5 Li s + 32 2.258981 2 H s 52 -2.209982 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882492D-01 - MO Center= 2.5D-01, -9.9D-01, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879023D-01 + MO Center= 2.6D-01, -9.5D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.287568 6 Li s 96 -1.062172 6 Li py - 92 0.914244 6 Li py 73 -0.882986 5 Li s - 100 0.658597 6 Li py 67 -0.602876 5 Li py - 63 0.529185 5 Li py 125 -0.528838 7 Li py - 121 0.493660 7 Li py 97 0.472838 6 Li pz + 96 1.107759 6 Li py 92 -0.907986 6 Li py + 102 0.818562 6 Li s 131 -0.815512 7 Li s + 100 -0.672786 6 Li py 33 0.618488 2 H s + 125 0.567338 7 Li py 67 0.553577 5 Li py + 121 -0.522406 7 Li py 63 -0.509460 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.901062D-01 - MO Center= -4.2D-02, -1.4D+00, -9.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897759D-01 + MO Center= -3.0D-01, -1.3D+00, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.980054 6 Li s 14 -2.560298 1 Li s - 33 -1.484245 2 H s 94 -1.282357 6 Li s - 66 1.120653 5 Li px 126 0.967247 7 Li pz - 15 -0.915390 1 Li px 53 -0.768067 4 H s - 13 0.719469 1 Li pz 115 0.709673 6 Li dyy + 102 4.839095 6 Li s 14 -2.847466 1 Li s + 94 -1.539638 6 Li s 73 -1.308479 5 Li s + 33 -1.087926 2 H s 17 -1.059204 1 Li pz + 66 1.014135 5 Li px 126 1.010247 7 Li pz + 105 -0.966844 6 Li pz 115 0.921365 6 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.937436D-01 - MO Center= -2.8D-01, -1.1D+00, 4.2D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.937058D-01 + MO Center= -5.7D-02, -1.3D+00, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.544769 4 H s 33 -2.220048 2 H s - 131 1.339238 7 Li s 73 -1.145921 5 Li s - 11 -0.999152 1 Li px 13 0.805101 1 Li pz - 141 0.769084 7 Li dxx 31 -0.750301 2 H s - 99 -0.744148 6 Li px 51 0.676403 4 H s + 33 2.658589 2 H s 53 -2.160302 4 H s + 131 -1.449950 7 Li s 73 1.162583 5 Li s + 11 0.932850 1 Li px 13 -0.896807 1 Li pz + 141 -0.815595 7 Li dxx 31 0.759394 2 H s + 99 0.748082 6 Li px 51 -0.678384 4 H s - Vector 88 Occ=0.000000D+00 E= 4.093093D-01 - MO Center= 1.3D+00, -1.3D+00, -2.0D+00, r^2= 9.3D+00 + Vector 88 Occ=0.000000D+00 E= 4.091378D-01 + MO Center= -5.5D-01, -1.2D+00, 3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.187505 5 Li py 63 -0.996468 5 Li py - 33 0.850730 2 H s 71 -0.851160 5 Li py - 53 0.779364 4 H s 95 0.731719 6 Li px - 97 0.692689 6 Li pz 92 0.641087 6 Li py - 100 0.601826 6 Li py 68 -0.584165 5 Li pz + 96 1.028193 6 Li py 125 -0.964107 7 Li py + 121 0.806129 7 Li py 92 -0.787146 6 Li py + 100 -0.754998 6 Li py 129 0.712654 7 Li py + 67 -0.658245 5 Li py 63 0.573341 5 Li py + 71 0.533369 5 Li py 104 0.424897 6 Li py - Vector 89 Occ=0.000000D+00 E= 4.100418D-01 - MO Center= -2.2D+00, -1.4D+00, 1.2D+00, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.096547D-01 + MO Center= -2.3D-01, -1.5D+00, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.273753 7 Li py 121 -1.039200 7 Li py - 53 0.867677 4 H s 129 -0.857332 7 Li py - 97 0.674869 6 Li pz 25 0.602141 1 Li dxy - 124 -0.505174 7 Li px 33 0.501216 2 H s - 67 -0.475129 5 Li py 92 0.460979 6 Li py + 67 1.264877 5 Li py 125 -1.044280 7 Li py + 63 -0.984147 5 Li py 121 0.793940 7 Li py + 71 -0.764125 5 Li py 129 0.594412 7 Li py + 28 0.525863 1 Li dyz 25 -0.472660 1 Li dxy + 75 0.307536 5 Li py 145 0.260265 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.137445D-01 - MO Center= 9.5D-02, -1.2D+00, 1.4D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.134338D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.504605 4 H s 33 4.081184 2 H s - 26 3.169960 1 Li dxz 97 2.955566 6 Li pz - 95 2.759336 6 Li px 7 2.614636 1 Li px - 117 -2.535238 6 Li dzz 112 -2.468844 6 Li dxx - 9 2.442009 1 Li pz 114 -2.219244 6 Li dxz + 33 4.638045 2 H s 53 4.375035 4 H s + 26 3.371781 1 Li dxz 95 3.329454 6 Li px + 97 3.124741 6 Li pz 112 -2.762647 6 Li dxx + 7 2.723046 1 Li px 9 2.688853 1 Li pz + 117 -2.691679 6 Li dzz 114 -2.579184 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.322185D-01 - MO Center= -3.0D-01, -1.3D+00, -1.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.324054D-01 + MO Center= -1.8D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.252714 2 H s 53 -4.953168 4 H s - 95 3.264249 6 Li px 32 2.968285 2 H s - 97 -2.895054 6 Li pz 127 -2.606732 7 Li s - 73 -2.580009 5 Li s 52 -2.557004 4 H s - 69 2.370284 5 Li s 131 2.377892 7 Li s + 33 5.657134 2 H s 53 -5.538713 4 H s + 97 -3.221012 6 Li pz 95 2.961705 6 Li px + 32 2.803324 2 H s 52 -2.715102 4 H s + 73 -2.589059 5 Li s 69 2.561568 5 Li s + 127 -2.506842 7 Li s 131 2.512682 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.477799D-01 - MO Center= -5.7D-01, -8.2D-01, -5.1D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.471810D-01 + MO Center= -5.7D-01, -1.0D+00, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.275277 4 H s 33 6.220194 2 H s - 98 -4.318756 6 Li s 26 -4.034792 1 Li dxz - 68 -3.309182 5 Li pz 124 -3.156261 7 Li px - 88 -2.995182 5 Li dzz 141 -2.927021 7 Li dxx - 52 2.797408 4 H s 146 -2.661166 7 Li dzz + 53 6.723273 4 H s 33 6.557719 2 H s + 98 -4.505556 6 Li s 26 -4.382724 1 Li dxz + 68 -3.317510 5 Li pz 124 -3.171984 7 Li px + 88 -3.042363 5 Li dzz 141 -2.909851 7 Li dxx + 83 -2.720788 5 Li dxx 146 -2.657199 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.530194D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.9D+00 + Vector 93 Occ=0.000000D+00 E= 4.527664D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.727801 1 Li py 53 -1.669754 4 H s - 33 -1.359898 2 H s 4 -1.213881 1 Li py - 12 -1.163094 1 Li py 98 1.040492 6 Li s - 68 0.794503 5 Li pz 124 0.749349 7 Li px - 16 0.733978 1 Li py 26 0.705260 1 Li dxz + 53 2.317089 4 H s 33 2.243219 2 H s + 98 -1.834045 6 Li s 8 -1.734398 1 Li py + 4 1.252600 1 Li py 12 1.222995 1 Li py + 26 -1.103006 1 Li dxz 68 -1.020566 5 Li pz + 124 -0.972711 7 Li px 88 -0.891498 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.595597D-01 - MO Center= 8.2D-01, 4.0D+00, 8.3D-01, r^2= 4.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.626122D-01 + MO Center= 5.2D-01, 3.5D+00, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.340955 7 Li s 73 1.237324 5 Li s - 9 -0.956959 1 Li pz 7 0.876988 1 Li px - 32 0.848949 2 H s 52 -0.612269 4 H s - 11 -0.462036 1 Li px 13 0.457634 1 Li pz - 66 0.459160 5 Li px 33 0.424563 2 H s + 9 -1.722735 1 Li pz 52 -1.711416 4 H s + 32 1.676616 2 H s 7 1.626064 1 Li px + 13 1.217552 1 Li pz 11 -1.189606 1 Li px + 69 1.029318 5 Li s 127 -1.034440 7 Li s + 33 0.667020 2 H s 53 -0.616864 4 H s - Vector 95 Occ=0.000000D+00 E= 4.736378D-01 - MO Center= -8.3D-01, -1.5D+00, -9.3D-01, r^2= 9.3D+00 + Vector 95 Occ=0.000000D+00 E= 4.742231D-01 + MO Center= -7.0D-01, -6.0D-01, -6.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.105853 7 Li s 73 6.917201 5 Li s - 32 -5.380076 2 H s 33 -5.345145 2 H s - 52 5.144265 4 H s 127 5.161466 7 Li s - 69 -4.820382 5 Li s 53 4.575012 4 H s - 7 -4.204153 1 Li px 9 3.906162 1 Li pz + 73 7.344918 5 Li s 131 -7.270571 7 Li s + 33 -5.180389 2 H s 32 -5.080240 2 H s + 52 5.072929 4 H s 69 -5.036321 5 Li s + 53 4.987537 4 H s 127 5.007644 7 Li s + 9 4.040886 1 Li pz 7 -3.701863 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.923655D-01 - MO Center= -3.2D-01, -1.2D-01, -2.3D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.973406D-01 + MO Center= -3.5D-01, -2.7D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.416001 1 Li dzz 24 3.221044 1 Li dxx - 9 2.845376 1 Li pz 97 2.725280 6 Li pz - 102 2.403883 6 Li s 95 2.202820 6 Li px - 7 2.099760 1 Li px 53 1.996686 4 H s - 117 -1.930600 6 Li dzz 6 -1.914849 1 Li s + 24 3.676200 1 Li dxx 29 3.642430 1 Li dzz + 102 3.164818 6 Li s 7 3.055195 1 Li px + 9 2.814366 1 Li pz 95 2.687473 6 Li px + 97 2.437527 6 Li pz 52 -2.028343 4 H s + 114 -2.002147 6 Li dxz 112 -1.921864 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 5.086803D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.981687D-01 + MO Center= 4.8D-01, 2.3D+00, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.676908 6 Li s 33 -5.301803 2 H s - 53 -5.237146 4 H s 94 2.456543 6 Li s - 99 -1.839891 6 Li px 101 -1.806168 6 Li pz - 124 1.728793 7 Li px 68 1.715895 5 Li pz - 88 1.631716 5 Li dzz 141 1.632479 7 Li dxx + 98 4.970237 6 Li s 53 -4.150034 4 H s + 33 -4.005311 2 H s 94 2.415589 6 Li s + 99 -1.515106 6 Li px 101 -1.488902 6 Li pz + 68 1.465515 5 Li pz 124 1.450342 7 Li px + 141 1.445853 7 Li dxx 88 1.431389 5 Li dzz + + Vector 98 Occ=0.000000D+00 E= 5.329263D-01 + MO Center= 7.2D-01, 3.8D+00, 7.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.473205 3 H s 33 3.426429 2 H s + 149 -3.433932 8 H s 53 3.330431 4 H s + 102 -3.248182 6 Li s 98 -3.203058 6 Li s + 14 3.045076 1 Li s 150 2.796098 8 H s + 43 -2.718296 3 H s 32 2.018982 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.362433D-01 + MO Center= -3.3D-01, -1.3D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.649113 5 Li s 131 -3.414727 7 Li s + 124 2.746965 7 Li px 141 2.515323 7 Li dxx + 65 2.467379 5 Li s 7 2.296539 1 Li px + 68 -2.279480 5 Li pz 88 -2.283469 5 Li dzz + 33 -2.139479 2 H s 9 -2.021895 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.389162D-01 + MO Center= 7.7D-02, -4.6D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.071577 4 H s 33 7.648113 2 H s + 52 5.582320 4 H s 98 -5.278277 6 Li s + 32 5.104884 2 H s 102 4.679408 6 Li s + 112 -3.094125 6 Li dxx 117 -2.951759 6 Li dzz + 95 2.876646 6 Li px 14 -2.836473 1 Li s + + Vector 101 Occ=0.000000D+00 E= 6.203377D-01 + MO Center= 1.8D-01, -1.3D+00, -4.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.499259 4 H s 32 8.924251 2 H s + 97 -3.857924 6 Li pz 95 3.543853 6 Li px + 33 3.364391 2 H s 53 -3.288106 4 H s + 68 3.185991 5 Li pz 65 3.108183 5 Li s + 123 -3.014712 7 Li s 124 -2.849133 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.365815D-01 + MO Center= -9.4D-02, -1.4D+00, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.634078 2 H s 52 7.619726 4 H s + 94 -5.990309 6 Li s 124 -3.636918 7 Li px + 68 -3.391866 5 Li pz 6 -3.332023 1 Li s + 33 3.289465 2 H s 95 3.152179 6 Li px + 53 2.819777 4 H s 97 2.802222 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647275D-01 + MO Center= -3.3D-02, -1.4D+00, -3.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.831850 2 H py 58 -0.812610 4 H py + 116 -0.441870 6 Li dyz 113 0.439260 6 Li dxy + 142 -0.356959 7 Li dxy 87 0.339861 5 Li dyz + 52 0.317504 4 H s 28 -0.275387 1 Li dyz + 25 0.266557 1 Li dxy 94 -0.147920 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999780D-01 + MO Center= -4.6D-04, -1.4D+00, -6.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.844664 4 H py 38 0.829007 2 H py + 53 -0.507127 4 H s 102 0.499649 6 Li s + 98 0.460227 6 Li s 87 -0.451900 5 Li dyz + 142 -0.445244 7 Li dxy 96 -0.405568 6 Li py + 33 -0.395949 2 H s 116 0.383296 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.592893D-01 + MO Center= -4.1D-01, -1.4D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.976200 2 H s 52 -2.730112 4 H s + 9 -1.736065 1 Li pz 7 1.710309 1 Li px + 24 1.390668 1 Li dxx 29 -1.328358 1 Li dzz + 95 0.928891 6 Li px 57 0.869592 4 H px + 39 -0.865211 2 H pz 97 -0.829187 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.105427D-01 + MO Center= 1.9D-01, -1.3D+00, 1.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.292415 2 H s 53 -1.148016 4 H s + 95 1.053073 6 Li px 112 -1.028878 6 Li dxx + 117 1.032882 6 Li dzz 97 -1.023596 6 Li pz + 32 1.015553 2 H s 52 -0.972504 4 H s + 59 -0.809526 4 H pz 37 0.794981 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.232198D-01 + MO Center= -1.1D-01, -7.2D-01, -1.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.522379 1 Li s 52 -2.439076 4 H s + 32 -2.386587 2 H s 33 1.527328 2 H s + 53 1.482496 4 H s 98 -1.385085 6 Li s + 102 1.318275 6 Li s 14 -1.291192 1 Li s + 7 1.117876 1 Li px 9 1.080871 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311869D-01 + MO Center= 7.0D-01, 3.9D+00, 7.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.620100 6 Li s 98 -1.658480 6 Li s + 53 1.423407 4 H s 33 1.414965 2 H s + 131 -0.992984 7 Li s 73 -0.915898 5 Li s + 6 0.880245 1 Li s 32 -0.763577 2 H s + 52 -0.761333 4 H s 148 -0.718585 8 H s + + Vector 109 Occ=0.000000D+00 E= 8.527319D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845682 3 H px 49 -0.847224 3 H pz + 154 -0.845968 8 H px 156 0.847151 8 H pz + 33 0.332360 2 H s 53 -0.316716 4 H s + 32 0.279773 2 H s 52 -0.268564 4 H s + 95 0.164119 6 Li px 97 -0.164037 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.535437D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.181562 3 H py 155 -1.181819 8 H py + 102 -0.515400 6 Li s 94 -0.395090 6 Li s + 131 0.382963 7 Li s 73 0.379415 5 Li s + 32 0.334685 2 H s 52 0.333703 4 H s + 14 -0.250771 1 Li s 10 0.182035 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.917700D-01 + MO Center= -1.6D-01, -1.4D+00, -9.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.608142 7 Li s 65 1.532078 5 Li s + 94 -1.112477 6 Li s 127 1.027958 7 Li s + 33 -0.990193 2 H s 115 0.985522 6 Li dyy + 53 -0.971969 4 H s 98 -0.973060 6 Li s + 69 0.955863 5 Li s 37 0.700996 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.114916D+00 + MO Center= -1.6D-01, -1.4D+00, -6.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.991542 5 Li dxy 139 -0.861269 7 Li dyz + 81 0.773417 5 Li dyz 136 -0.699500 7 Li dxy + 110 -0.672587 6 Li dyz 107 0.533093 6 Li dxy + 84 -0.445329 5 Li dxy 145 0.389008 7 Li dyz + 87 -0.243957 5 Li dyz 142 0.221440 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.119079D+00 + MO Center= -3.6D-01, -1.4D+00, 1.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.904056 7 Li dyz 107 0.867316 6 Li dxy + 110 0.789205 6 Li dyz 78 -0.767882 5 Li dxy + 136 -0.681026 7 Li dxy 81 -0.570190 5 Li dyz + 113 -0.422147 6 Li dxy 145 0.413204 7 Li dyz + 116 -0.401435 6 Li dyz 84 0.349347 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.127280D+00 + MO Center= -1.4D+00, -1.5D+00, 3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.893250 6 Li s 98 1.482507 6 Li s + 102 -1.472673 6 Li s 33 -1.415732 2 H s + 137 0.891050 7 Li dxz 95 -0.826136 6 Li px + 32 -0.817431 2 H s 73 0.807866 5 Li s + 140 0.716264 7 Li dzz 115 -0.651881 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130722D+00 + MO Center= 2.1D-01, -1.5D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.373959 4 H s 33 -2.113970 2 H s + 131 -1.770899 7 Li s 73 1.571613 5 Li s + 52 1.124803 4 H s 79 -1.033008 5 Li dxz + 32 -0.937289 2 H s 97 0.914406 6 Li pz + 68 -0.771086 5 Li pz 137 0.754427 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.134121D+00 + MO Center= 2.8D-01, -1.4D+00, -2.3D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.039363 6 Li dyz 78 1.022406 5 Li dxy + 107 0.943240 6 Li dxy 139 0.888982 7 Li dyz + 102 0.754760 6 Li s 116 -0.619317 6 Li dyz + 113 -0.587502 6 Li dxy 84 -0.513047 5 Li dxy + 145 -0.441307 7 Li dyz 73 -0.325276 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140052D+00 + MO Center= -9.8D-02, -1.4D+00, 1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.000354 7 Li dyz 107 0.959560 6 Li dxy + 78 -0.898357 5 Li dxy 110 -0.830052 6 Li dyz + 145 -0.524534 7 Li dyz 84 0.477474 5 Li dxy + 81 0.419139 5 Li dyz 136 -0.397783 7 Li dxy + 113 -0.377888 6 Li dxy 116 0.298905 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.143256D+00 + MO Center= -5.2D-01, -1.5D+00, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.330874 1 Li s 14 -4.010151 1 Li s + 10 1.976306 1 Li s 27 -1.688703 1 Li dyy + 73 1.579845 5 Li s 131 1.549669 7 Li s + 123 -1.132034 7 Li s 29 -0.948187 1 Li dzz + 24 -0.941139 1 Li dxx 65 -0.921136 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.146034D+00 + MO Center= 3.7D-01, -1.3D+00, 2.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.531705 6 Li s 6 -2.538643 1 Li s + 65 2.353409 5 Li s 123 2.229185 7 Li s + 53 -2.083276 4 H s 98 1.979763 6 Li s + 33 -1.782979 2 H s 102 -1.786245 6 Li s + 115 -1.687505 6 Li dyy 14 1.544928 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.160852D+00 + MO Center= -2.7D-01, -1.4D+00, -9.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.888232 4 H s 33 2.848461 2 H s + 65 2.808118 5 Li s 123 -2.785898 7 Li s + 32 1.819833 2 H s 52 -1.790894 4 H s + 69 1.474994 5 Li s 127 -1.400313 7 Li s + 97 -0.977722 6 Li pz 135 0.978670 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.167112D+00 + MO Center= -6.2D-01, -1.5D+00, -4.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.221308 7 Li dxy 81 1.184663 5 Li dyz + 102 0.748409 6 Li s 142 -0.617750 7 Li dxy + 87 -0.598779 5 Li dyz 139 -0.533585 7 Li dyz + 78 -0.486391 5 Li dxy 107 0.474958 6 Li dxy + 110 0.450772 6 Li dyz 73 -0.366724 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174920D+00 + MO Center= 5.4D-01, -1.3D+00, 6.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.825140 1 Li s 108 1.784511 6 Li dxz + 94 -1.762831 6 Li s 123 1.587697 7 Li s + 114 -1.518187 6 Li dxz 14 -1.337298 1 Li s + 65 1.289943 5 Li s 102 1.007944 6 Li s + 97 0.741127 6 Li pz 95 0.711471 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179038D+00 + MO Center= -3.7D-02, -1.4D+00, -1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.091531 5 Li dyz 136 -1.039321 7 Li dxy + 110 0.863986 6 Li dyz 107 -0.830878 6 Li dxy + 87 -0.612562 5 Li dyz 142 0.588765 7 Li dxy + 116 -0.543531 6 Li dyz 113 0.520375 6 Li dxy + 78 -0.325790 5 Li dxy 139 0.323338 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.192018D+00 + MO Center= -7.3D-01, -1.5D+00, -8.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.711841 5 Li s 123 -2.580086 7 Li s + 69 1.928296 5 Li s 127 -1.875334 7 Li s + 73 -1.737861 5 Li s 131 1.674907 7 Li s + 13 1.222651 1 Li pz 11 -1.206245 1 Li px + 86 -1.040580 5 Li dyy 85 -1.022409 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196498D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.350799 1 Li dyz 19 1.337266 1 Li dxy + 28 -0.777797 1 Li dyz 25 -0.770097 1 Li dxy + 14 -0.456155 1 Li s 94 -0.417616 6 Li s + 102 0.378045 6 Li s 20 -0.324271 1 Li dxz + 6 0.322423 1 Li s 27 -0.257358 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205650D+00 + MO Center= -9.3D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.316101 6 Li s 6 -3.800358 1 Li s + 10 -1.805284 1 Li s 112 -1.783940 6 Li dxx + 117 -1.785643 6 Li dzz 115 -1.703317 6 Li dyy + 27 1.679161 1 Li dyy 65 -1.663747 5 Li s + 26 -1.606188 1 Li dxz 123 -1.581987 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244870D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.418213 1 Li dxy 22 -1.411412 1 Li dyz + 25 -0.962516 1 Li dxy 28 0.961139 1 Li dyz + 145 0.381961 7 Li dyz 84 -0.375708 5 Li dxy + 87 0.224065 5 Li dyz 142 -0.216615 7 Li dxy + 67 0.206221 5 Li py 125 -0.205077 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276896D+00 + MO Center= -8.7D-01, -1.5D+00, -8.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.022394 5 Li s 131 -1.879724 7 Li s + 17 1.188827 1 Li pz 15 -1.179985 1 Li px + 33 1.004247 2 H s 52 0.979236 4 H s + 23 0.900381 1 Li dzz 18 -0.875622 1 Li dxx + 53 -0.819964 4 H s 32 -0.803352 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.331194D+00 + MO Center= -7.7D-01, -1.3D+00, -7.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.138354 5 Li s 123 5.108979 7 Li s + 14 4.170406 1 Li s 6 -3.581046 1 Li s + 94 -2.104421 6 Li s 131 -1.871254 7 Li s + 73 -1.807277 5 Li s 27 1.708334 1 Li dyy + 26 1.505459 1 Li dxz 33 -1.423650 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.343976D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.393974 3 H s 148 -6.392868 8 H s + 47 2.775882 3 H px 49 2.778070 3 H pz + 154 2.776248 8 H px 156 2.778443 8 H pz + 14 1.681577 1 Li s 65 1.359167 5 Li s + 123 1.360423 7 Li s 149 -1.037801 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411888D+00 + MO Center= -3.2D-01, -1.4D+00, -5.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.541277 5 Li s 123 4.974654 7 Li s + 94 -3.319087 6 Li s 83 -2.231610 5 Li dxx + 86 -2.067574 5 Li dyy 146 -2.015400 7 Li dzz + 88 -1.987655 5 Li dzz 98 -1.929310 6 Li s + 144 -1.865817 7 Li dyy 141 -1.789715 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.452205D+00 + MO Center= -3.0D-01, -1.4D+00, -1.0D-04, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.299230 7 Li s 65 -9.252777 5 Li s + 141 -3.759955 7 Li dxx 146 -3.776368 7 Li dzz + 144 -3.530532 7 Li dyy 83 3.387369 5 Li dxx + 88 3.397303 5 Li dzz 86 3.162510 5 Li dyy + 135 -2.179705 7 Li dxx 33 1.983050 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.507709D+00 + MO Center= -4.5D-01, -1.5D+00, -5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.325029 5 Li s 123 11.702557 7 Li s + 6 7.519975 1 Li s 94 6.355541 6 Li s + 88 -5.009100 5 Li dzz 141 -4.765569 7 Li dxx + 33 4.712400 2 H s 53 4.705351 4 H s + 83 -4.245036 5 Li dxx 86 -4.227006 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.536061D+00 + MO Center= 5.4D-01, -1.3D+00, 4.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.252231 6 Li s 112 -6.985307 6 Li dxx + 117 -6.973622 6 Li dzz 115 -6.272954 6 Li dyy + 6 6.100442 1 Li s 65 -6.100299 5 Li s + 123 -5.563159 7 Li s 109 -3.667620 6 Li dyy + 90 -3.415225 6 Li s 106 -3.034599 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.543202D+00 + MO Center= -5.2D-01, -1.5D+00, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.618297 7 Li s 65 12.321664 5 Li s + 141 4.636544 7 Li dxx 88 -4.536616 5 Li dzz + 146 4.285962 7 Li dzz 83 -4.174320 5 Li dxx + 144 4.029046 7 Li dyy 86 -3.940730 5 Li dyy + 138 2.404263 7 Li dyy 80 -2.339519 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.632132D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.338777 1 Li s 24 -7.768411 1 Li dxx + 29 -7.788187 1 Li dzz 94 -7.646737 6 Li s + 27 -6.476524 1 Li dyy 21 -3.982140 1 Li dyy + 2 -3.662791 1 Li s 112 3.496748 6 Li dxx + 117 3.505153 6 Li dzz 18 -3.256523 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250461D+00 + MO Center= 8.4D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.026136 6 Li s 131 -1.454765 7 Li s + 148 -1.438105 8 H s 41 -1.422466 3 H s + 73 -1.394730 5 Li s 33 1.188819 2 H s + 53 1.173448 4 H s 147 1.126456 8 H s + 40 1.119773 3 H s 42 1.043213 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368415D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711662 3 H s 148 -3.699874 8 H s + 102 2.071947 6 Li s 42 -1.972230 3 H s + 149 1.968982 8 H s 14 -1.638893 1 Li s + 150 -1.365780 8 H s 43 1.333711 3 H s + 40 -1.102159 3 H s 147 1.094919 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430402D+00 + MO Center= 1.9D-01, -1.4D+00, -2.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.332202 4 H s 32 4.536185 2 H s + 51 -2.394894 4 H s 31 -2.024994 2 H s + 68 -1.762600 5 Li pz 124 -1.501302 7 Li px + 97 1.442665 6 Li pz 53 1.416496 4 H s + 117 -1.348870 6 Li dzz 33 1.288368 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.447371D+00 + MO Center= -1.9D-01, -1.4D+00, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.386091 2 H s 52 -4.448417 4 H s + 31 -2.357422 2 H s 51 1.960907 4 H s + 95 1.766152 6 Li px 33 1.610528 2 H s + 124 -1.600684 7 Li px 97 -1.536544 6 Li pz + 68 1.303260 5 Li pz 30 1.280240 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236193D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.961516 6 Li s 41 -0.561140 3 H s + 148 -0.547979 8 H s 44 -0.515660 3 H px + 46 -0.516032 3 H pz 151 0.517540 8 H px + 153 0.517933 8 H pz 98 -0.439755 6 Li s + 131 -0.437380 7 Li s 73 -0.422449 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544117D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.749642 7 Li s 73 0.738192 5 Li s + 44 0.592350 3 H px 46 -0.592411 3 H pz + 151 0.588084 8 H px 153 -0.588079 8 H pz + 47 -0.284875 3 H px 49 0.284953 3 H pz + 154 -0.281470 8 H px 156 0.281481 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564672D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.405564 6 Li s 33 -1.150802 2 H s + 53 -1.134224 4 H s 45 -0.826409 3 H py + 152 -0.830331 8 H py 48 0.407198 3 H py + 155 0.406841 8 H py 14 0.345767 1 Li s + 99 -0.343475 6 Li px 101 -0.340929 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698039D+00 + MO Center= -5.0D-03, -1.4D+00, -9.9D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.879090 2 H py 55 -0.874468 4 H py + 38 -0.553807 2 H py 58 0.549461 4 H py + 116 0.133374 6 Li dyz 113 -0.131767 6 Li dxy + 87 -0.101937 5 Li dyz 142 0.102251 7 Li dxy + 34 -0.077213 2 H px 28 0.075921 1 Li dyz + + Vector 145 Occ=0.000000D+00 E= 3.722523D+00 + MO Center= 5.5D-03, -1.4D+00, -2.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878497 2 H py 55 0.882018 4 H py + 38 -0.569397 2 H py 58 -0.570191 4 H py + 96 0.149692 6 Li py 53 0.143408 4 H s + 98 -0.142901 6 Li s 87 0.134452 5 Li dyz + 142 0.133302 7 Li dxy 33 0.106668 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.825992D+00 + MO Center= 1.3D-01, -1.4D+00, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.497299 1 Li s 54 -0.904418 4 H px + 36 -0.753631 2 H pz 57 0.679952 4 H px + 7 0.633945 1 Li px 10 -0.606696 1 Li s + 52 -0.592072 4 H s 39 0.567210 2 H pz + 9 0.514000 1 Li pz 102 0.475558 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.837808D+00 + MO Center= -1.8D-01, -1.4D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.963202 2 H pz 131 0.942897 7 Li s + 73 -0.928538 5 Li s 54 -0.830758 4 H px + 32 0.741202 2 H s 39 -0.733123 2 H pz + 52 -0.687277 4 H s 9 -0.681453 1 Li pz + 57 0.630667 4 H px 7 0.578504 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.848035D+00 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.643805 8 H px 153 0.644137 8 H pz + 44 0.639988 3 H px 46 -0.640282 3 H pz + 47 -0.465226 3 H px 49 0.465435 3 H pz + 154 0.466875 8 H px 156 -0.467127 8 H pz + 73 0.078226 5 Li s 131 -0.075141 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848797D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.900758 3 H py 152 -0.895627 8 H py + 48 -0.655247 3 H py 155 0.650745 8 H py + 102 0.214657 6 Li s 131 -0.154174 7 Li s + 73 -0.144632 5 Li s 151 0.097463 8 H px + 44 -0.094582 3 H px 153 0.091963 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.994977D+00 + MO Center= 4.7D-01, -1.4D+00, -5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.476641 5 Li s 56 -1.087664 4 H pz + 59 0.987885 4 H pz 123 -0.855549 7 Li s + 34 0.696620 2 H px 94 -0.684019 6 Li s + 37 -0.636393 2 H px 131 0.447645 7 Li s + 86 -0.444378 5 Li dyy 73 -0.422775 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.004225D+00 + MO Center= -4.4D-01, -1.4D+00, 5.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.792581 6 Li s 123 -1.536526 7 Li s + 34 1.009997 2 H px 65 -0.962847 5 Li s + 37 -0.927700 2 H px 115 -0.770137 6 Li dyy + 117 -0.624045 6 Li dzz 56 0.576053 4 H pz + 6 0.573012 1 Li s 112 -0.541876 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316402D+00 + MO Center= -2.7D-01, -1.4D+00, -1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.118992 6 Li s 123 2.988700 7 Li s + 65 2.900484 5 Li s 6 -1.557876 1 Li s + 33 -0.972292 2 H s 53 -0.942216 4 H s + 89 -0.928185 6 Li s 118 -0.867751 7 Li s + 60 -0.837915 5 Li s 90 0.740967 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338164D+00 + MO Center= -6.9D-01, -1.5D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.341705 5 Li s 123 -3.306574 7 Li s + 60 -1.143252 5 Li s 118 1.135025 7 Li s + 61 0.911805 5 Li s 119 -0.907059 7 Li s + 73 0.856767 5 Li s 131 -0.852231 7 Li s + 83 -0.836058 5 Li dxx 86 -0.836220 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372639D+00 + MO Center= -7.7D-01, -1.5D+00, -8.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.283321 1 Li s 65 1.660652 5 Li s + 123 1.587040 7 Li s 1 -1.232006 1 Li s + 102 -1.041164 6 Li s 2 1.018694 1 Li s + 98 0.853516 6 Li s 27 -0.820466 1 Li dyy + 24 -0.767895 1 Li dxx 29 -0.765575 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427888D+00 + MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.656151 1 Li s 94 2.648045 6 Li s + 89 -1.195449 6 Li s 90 1.073062 6 Li s + 1 -0.864573 1 Li s 106 -0.712537 6 Li dxx + 111 -0.708102 6 Li dzz 27 -0.692771 1 Li dyy + 24 -0.674055 1 Li dxx 2 0.669868 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.037944D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.636896 3 H s 148 -1.638761 8 H s + 47 0.929522 3 H px 49 0.930258 3 H pz + 154 0.928794 8 H px 156 0.929518 8 H pz + 44 -0.817140 3 H px 46 -0.817791 3 H pz + 151 -0.816279 8 H px 153 -0.816917 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782065D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781733D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586976 5 Li s 61 0.436829 5 Li s + 118 0.586962 7 Li s 119 0.436875 7 Li s + 123 0.069079 7 Li s 33 0.055444 2 H s + 131 -0.051547 7 Li s 141 -0.039699 7 Li dxx + 146 -0.034381 7 Li dzz 144 -0.032115 7 Li dyy + 98 -0.029538 6 Li s 32 0.028311 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780602D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781132D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586971 7 Li s 119 0.436780 7 Li s + 60 0.586966 5 Li s 61 0.436849 5 Li s + 65 0.069672 5 Li s 53 0.053633 4 H s + 73 -0.050410 5 Li s 88 -0.039996 5 Li dzz + 83 -0.034387 5 Li dxx 86 -0.032158 5 Li dyy + 98 -0.029265 6 Li s 52 0.028212 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771947D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772066D+00 + MO Center= 9.8D-01, -1.2D+00, 9.8D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434276 6 Li s + 89 0.587386 6 Li s 90 0.434261 6 Li s + 94 0.075019 6 Li s 33 0.048992 2 H s + 53 0.047738 4 H s 112 -0.045727 6 Li dxx + 117 -0.045730 6 Li dzz 115 -0.037636 6 Li dyy + 102 -0.031054 6 Li s 32 0.025987 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751653D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751392D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432849 1 Li s + 1 0.587406 1 Li s 2 0.432843 1 Li s + 6 0.100122 1 Li s 29 -0.049659 1 Li dzz + 24 -0.049334 1 Li dxx 27 -0.041074 1 Li dyy + 14 -0.039582 1 Li s 98 -0.027183 6 Li s + 10 0.025764 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.418123D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365333D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246444 3 H s 148 0.247143 8 H s - 102 0.209798 6 Li s 42 0.200053 3 H s - 40 0.182405 3 H s 147 0.181735 8 H s - 149 0.177965 8 H s + 41 0.247221 3 H s 148 0.247568 8 H s + 42 0.192145 3 H s 40 0.182148 3 H s + 147 0.181807 8 H s 149 0.182587 8 H s + 102 0.149554 6 Li s 73 -0.067761 5 Li s + 131 -0.066323 7 Li s 98 0.057958 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899477D-01 - MO Center= -7.8D-02, -1.3D+00, -9.5D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900933D-01 + MO Center= -9.8D-02, -1.4D+00, 2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.347772 2 H s 52 0.348840 4 H s - 31 0.165313 2 H s 51 0.165669 4 H s - 6 0.162574 1 Li s + 32 0.361449 2 H s 52 0.335334 4 H s + 31 0.171110 2 H s 6 0.163371 1 Li s + 51 0.159979 4 H s 94 0.145127 6 Li s + 30 0.119371 2 H s 50 0.111827 4 H s + 90 -0.084370 6 Li s 123 0.082791 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.629459D-01 - MO Center= -8.0D-02, -1.3D+00, -8.8D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630000D-01 + MO Center= 3.4D-02, -1.4D+00, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372703 2 H s 52 -0.369737 4 H s - 31 0.185998 2 H s 51 -0.185397 4 H s + 52 -0.379003 4 H s 32 0.361280 2 H s + 51 -0.190556 4 H s 31 0.181063 2 H s + 65 -0.131648 5 Li s 50 -0.127803 4 H s + 123 0.123942 7 Li s 30 0.121183 2 H s + 61 0.059433 5 Li s 119 -0.056809 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580876D-01 - MO Center= 9.8D-03, -1.7D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.581641D-01 + MO Center= -1.6D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.523972 5 Li s 65 0.483417 5 Li s - 127 0.384717 7 Li s 123 0.340795 7 Li s - 102 -0.320761 6 Li s 73 0.283117 5 Li s - 53 -0.247028 4 H s 68 -0.212965 5 Li pz - 33 -0.167653 2 H s + 127 0.503553 7 Li s 123 0.460635 7 Li s + 69 0.414344 5 Li s 65 0.372693 5 Li s + 102 -0.313740 6 Li s 33 -0.243720 2 H s + 131 0.243725 7 Li s 124 -0.200701 7 Li px + 53 -0.189011 4 H s 68 -0.160059 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549215D-01 - MO Center= -1.9D+00, -1.7D+00, 7.7D-02, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550964D-01 + MO Center= -3.2D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.569812 7 Li s 73 -0.485834 5 Li s - 123 0.479031 7 Li s 127 0.474167 7 Li s - 65 -0.341716 5 Li s 69 -0.320493 5 Li s - 33 -0.264133 2 H s 15 0.238838 1 Li px - 124 -0.233055 7 Li px 17 -0.231083 1 Li pz + 73 0.560789 5 Li s 131 -0.529419 7 Li s + 65 0.456235 5 Li s 69 0.442760 5 Li s + 123 -0.372315 7 Li s 127 -0.355522 7 Li s + 17 0.245905 1 Li pz 53 -0.246960 4 H s + 15 -0.231561 1 Li px 68 -0.228993 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.445684D-01 - MO Center= 1.6D+00, -5.5D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.458306D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.680237 6 Li s 14 -0.550906 1 Li s - 102 0.340470 6 Li s 94 0.319408 6 Li s - 10 -0.202980 1 Li s 6 -0.195116 1 Li s - 99 0.163199 6 Li px 101 0.154988 6 Li pz + 98 0.772414 6 Li s 14 -0.550506 1 Li s + 102 0.375408 6 Li s 94 0.271958 6 Li s + 10 -0.255342 1 Li s 6 -0.176339 1 Li s + 97 0.147073 6 Li pz 95 0.143480 6 Li px + 73 0.137118 5 Li s 114 0.130923 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.249872D-01 - MO Center= -1.9D-01, -1.8D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253196D-01 + MO Center= -2.0D-01, -1.6D+00, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.474081 6 Li s 14 0.434114 1 Li s - 98 0.364945 6 Li s 100 -0.320099 6 Li py - 53 -0.246464 4 H s 33 -0.230967 2 H s - 71 -0.202081 5 Li py 129 -0.190896 7 Li py - 10 0.165499 1 Li s + 100 0.339399 6 Li py 98 -0.307653 6 Li s + 102 0.299160 6 Li s 14 -0.268906 1 Li s + 129 0.206883 7 Li py 71 0.194266 5 Li py + 53 0.173809 4 H s 33 0.166896 2 H s + 12 0.126788 1 Li py 125 0.121447 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.225522D-01 - MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229272D-01 + MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996351 1 Li s 10 0.940647 1 Li s - 131 -0.426778 7 Li s 73 -0.394631 5 Li s - 33 -0.222654 2 H s 53 -0.222133 4 H s - 6 0.182758 1 Li s 70 -0.181301 5 Li px - 130 -0.177370 7 Li pz + 14 1.146509 1 Li s 10 0.908269 1 Li s + 73 -0.468436 5 Li s 131 -0.417879 7 Li s + 53 -0.283982 4 H s 33 -0.272642 2 H s + 6 0.210792 1 Li s 130 -0.181760 7 Li pz + 70 -0.179486 5 Li px 102 -0.151766 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.081370D-01 - MO Center= 1.4D-01, -1.1D+00, 8.6D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080837D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.606486 4 H s 33 0.576209 2 H s - 101 -0.459978 6 Li pz 99 0.451560 6 Li px - 73 -0.335479 5 Li s 131 0.328885 7 Li s - 70 0.313163 5 Li px 130 -0.307266 7 Li pz - 105 -0.193404 6 Li pz 103 0.189181 6 Li px + 33 0.587180 2 H s 53 -0.582267 4 H s + 99 0.449033 6 Li px 101 -0.449308 6 Li pz + 70 0.330911 5 Li px 130 -0.327540 7 Li pz + 131 0.314809 7 Li s 73 -0.304271 5 Li s + 105 -0.157797 6 Li pz 103 0.149288 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036455D-01 - MO Center= -7.1D-01, -1.6D+00, -7.4D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037654D-01 + MO Center= -6.9D-01, -1.5D+00, -7.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.469926 5 Li py 129 -0.461843 7 Li py - 131 -0.240175 7 Li s 73 0.231966 5 Li s - 67 0.182482 5 Li py 125 -0.182261 7 Li py - 70 -0.152711 5 Li px + 71 0.500721 5 Li py 129 -0.500423 7 Li py + 131 -0.432357 7 Li s 73 0.424268 5 Li s + 125 -0.194089 7 Li py 67 0.192365 5 Li py + 17 0.155979 1 Li pz 15 -0.153203 1 Li px + 63 0.090913 5 Li py 121 -0.090267 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.944093D-02 - MO Center= 1.3D-01, -7.4D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.988921D-02 + MO Center= 3.4D-01, -1.0D+00, 3.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.137959 6 Li s 33 -1.421367 2 H s - 53 -1.395843 4 H s 14 -0.791599 1 Li s - 98 0.713658 6 Li s 100 -0.666383 6 Li py - 43 0.620189 3 H s 150 -0.548305 8 H s - 69 0.545180 5 Li s 127 0.527557 7 Li s + 33 0.969569 2 H s 53 0.966505 4 H s + 100 0.863708 6 Li py 43 -0.657284 3 H s + 150 0.576761 8 H s 98 -0.520549 6 Li s + 14 -0.476658 1 Li s 127 -0.373096 7 Li s + 12 -0.367028 1 Li py 69 -0.364276 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.547532D-02 - MO Center= 4.5D-01, -8.9D-01, 4.8D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.724322D-02 + MO Center= 4.0D-01, -8.3D-01, 3.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.642072 1 Li s 102 -1.237156 6 Li s - 100 -0.952381 6 Li py 98 0.899955 6 Li s - 12 0.402335 1 Li py 73 -0.365167 5 Li s - 131 -0.353704 7 Li s 104 -0.345566 6 Li py - 72 -0.292441 5 Li pz 10 -0.290695 1 Li s + 102 2.744882 6 Li s 14 -1.869010 1 Li s + 33 -0.918837 2 H s 53 -0.918555 4 H s + 103 -0.538634 6 Li px 105 -0.529099 6 Li pz + 127 0.504506 7 Li s 69 0.493666 5 Li s + 100 0.483484 6 Li py 128 0.480117 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.682811D-02 - MO Center= 3.8D-01, -8.6D-01, 3.9D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645534D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.985350 7 Li s 73 -1.800562 5 Li s - 53 1.516106 4 H s 14 -1.330816 1 Li s - 17 -1.311880 1 Li pz 33 -1.286397 2 H s - 15 0.955074 1 Li px 101 0.906498 6 Li pz - 134 -0.711658 7 Li pz 99 -0.704607 6 Li px + 131 -2.984864 7 Li s 73 2.850617 5 Li s + 53 -1.492828 4 H s 33 1.449140 2 H s + 17 1.241398 1 Li pz 15 -1.184595 1 Li px + 101 -0.825960 6 Li pz 99 0.804895 6 Li px + 69 0.690476 5 Li s 127 -0.690668 7 Li s - Vector 18 Occ=0.000000D+00 E=-7.637786D-02 - MO Center= 2.3D-01, 6.0D-02, 9.8D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.434035D-02 + MO Center= -4.2D-01, -5.4D-01, -4.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.942933 1 Li s 73 -2.927226 5 Li s - 131 -2.009496 7 Li s 43 1.070144 3 H s - 150 -1.022181 8 H s 15 1.007950 1 Li px - 33 -0.882565 2 H s 102 -0.766581 6 Li s - 76 -0.617946 5 Li pz 99 -0.583104 6 Li px + 14 8.272250 1 Li s 73 -3.138659 5 Li s + 131 -2.887203 7 Li s 102 -1.679969 6 Li s + 15 1.244569 1 Li px 17 1.127975 1 Li pz + 33 -0.856294 2 H s 53 -0.829992 4 H s + 76 -0.718232 5 Li pz 43 0.705038 3 H s - Vector 19 Occ=0.000000D+00 E=-7.127070D-02 - MO Center= 5.8D-02, 5.2D-01, 1.3D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.167682D-02 + MO Center= 8.7D-02, 1.8D-02, 7.8D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.326937 6 Li s 73 -1.764231 5 Li s - 131 -1.741094 7 Li s 14 0.877661 1 Li s - 150 0.660385 8 H s 12 -0.653898 1 Li py - 103 -0.533279 6 Li px 76 -0.527072 5 Li pz - 132 -0.522413 7 Li px 105 -0.506449 6 Li pz + 102 4.963344 6 Li s 73 -1.625141 5 Li s + 131 -1.534055 7 Li s 14 -1.250924 1 Li s + 12 -0.878237 1 Li py 150 0.841931 8 H s + 43 -0.800562 3 H s 103 -0.786429 6 Li px + 105 -0.764416 6 Li pz 16 -0.601888 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.707730D-02 - MO Center= 8.4D-01, -3.6D-01, 8.4D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.498478D-02 + MO Center= 1.4D+00, -5.6D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.514038 6 Li s 131 -0.991797 7 Li s - 73 -0.981844 5 Li s 12 0.925582 1 Li py - 150 0.749746 8 H s 98 -0.728669 6 Li s - 43 -0.576882 3 H s 16 0.519862 1 Li py - 129 -0.482559 7 Li py 71 -0.472909 5 Li py + 102 6.214193 6 Li s 14 -4.045485 1 Li s + 150 0.883515 8 H s 12 0.770422 1 Li py + 43 -0.756925 3 H s 73 -0.730362 5 Li s + 103 -0.662923 6 Li px 105 -0.655217 6 Li pz + 131 -0.630559 7 Li s 17 -0.613411 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.028719D-02 - MO Center= 1.4D-01, -1.7D+00, 7.3D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.093610D-02 + MO Center= -1.1D-01, -7.9D-01, -8.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.929472 1 Li s 102 -2.315416 6 Li s - 98 1.696978 6 Li s 33 -1.672817 2 H s - 53 -1.640952 4 H s 43 -1.129367 3 H s - 150 0.859458 8 H s 103 0.643441 6 Li px - 105 0.627210 6 Li pz 17 0.560074 1 Li pz + 102 3.505280 6 Li s 98 2.841934 6 Li s + 14 -2.094520 1 Li s 33 -1.948380 2 H s + 53 -1.910076 4 H s 43 -1.102384 3 H s + 101 -0.906773 6 Li pz 99 -0.896478 6 Li px + 73 -0.815592 5 Li s 150 0.755165 8 H s - Vector 22 Occ=0.000000D+00 E=-5.596658D-02 - MO Center= 5.8D-01, -8.6D-01, 1.2D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.612021D-02 + MO Center= 3.6D-01, -9.6D-01, 5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.697780 5 Li s 131 -7.694305 7 Li s - 105 1.791452 6 Li pz 103 -1.706817 6 Li px - 132 -1.597218 7 Li px 76 1.587924 5 Li pz - 127 -1.535859 7 Li s 17 1.463643 1 Li pz - 69 1.457113 5 Li s 15 -1.409002 1 Li px + 131 -8.775107 7 Li s 73 8.443834 5 Li s + 17 1.878269 1 Li pz 15 -1.820356 1 Li px + 132 -1.799101 7 Li px 76 1.738916 5 Li pz + 103 -1.740664 6 Li px 105 1.694118 6 Li pz + 69 1.518259 5 Li s 127 -1.522487 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.427432D-02 - MO Center= -1.4D+00, -1.8D+00, -1.6D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.385542D-02 + MO Center= -1.1D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.750348 7 Li s 102 -1.469464 6 Li s - 14 -1.360268 1 Li s 73 1.075862 5 Li s - 17 -0.661151 1 Li pz 69 -0.573432 5 Li s - 10 0.366317 1 Li s 53 0.363263 4 H s - 123 -0.353566 7 Li s 33 0.342016 2 H s + 102 4.432555 6 Li s 73 -3.053273 5 Li s + 131 -2.053274 7 Li s 10 -0.924896 1 Li s + 105 -0.889541 6 Li pz 103 -0.736845 6 Li px + 98 0.673222 6 Li s 127 0.509029 7 Li s + 150 0.501622 8 H s 76 -0.489122 5 Li pz - Vector 24 Occ=0.000000D+00 E=-4.963018D-02 - MO Center= -8.7D-01, -1.7D+00, -1.5D+00, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.018681D-02 + MO Center= 1.6D+00, 3.1D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.354258 7 Li s 73 9.102421 5 Li s - 17 2.968624 1 Li pz 15 -2.597503 1 Li px - 132 -2.170727 7 Li px 76 2.118436 5 Li pz - 69 1.831210 5 Li s 74 -1.624438 5 Li px - 127 -1.619773 7 Li s 105 1.517125 6 Li pz + 102 13.425562 6 Li s 14 -9.345856 1 Li s + 98 3.193701 6 Li s 105 -2.694121 6 Li pz + 103 -2.615979 6 Li px 73 -2.493145 5 Li s + 10 -2.475513 1 Li s 150 2.130038 8 H s + 43 -2.111838 3 H s 17 -1.831038 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.929385D-02 - MO Center= -8.5D-01, -9.8D-01, -1.4D-01, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-4.877320D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.003470 1 Li s 73 -2.472474 5 Li s - 150 1.739557 8 H s 102 -1.701228 6 Li s - 43 -1.660745 3 H s 10 -1.593437 1 Li s - 131 1.472648 7 Li s 15 1.162691 1 Li px - 127 0.845537 7 Li s 76 -0.693775 5 Li pz + 131 -8.153945 7 Li s 73 7.773730 5 Li s + 15 -2.563616 1 Li px 17 2.532613 1 Li pz + 132 -1.914589 7 Li px 76 1.848545 5 Li pz + 127 -1.786893 7 Li s 69 1.757519 5 Li s + 134 1.472615 7 Li pz 74 -1.374444 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.645356D-02 - MO Center= 1.4D-01, -3.9D-01, -5.0D-03, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.751472D-02 + MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.789458 1 Li s 73 -7.537247 5 Li s - 131 -4.448618 7 Li s 10 2.651069 1 Li s - 102 -2.306528 6 Li s 150 1.895230 8 H s - 15 1.804569 1 Li px 43 -1.752472 3 H s - 74 1.731997 5 Li px 76 -1.404527 5 Li pz + 14 4.232990 1 Li s 131 -3.298938 7 Li s + 10 2.824342 1 Li s 73 -2.720846 5 Li s + 98 1.277415 6 Li s 134 1.151047 7 Li pz + 102 1.136239 6 Li s 33 -1.122415 2 H s + 53 -1.108831 4 H s 74 1.067591 5 Li px - Vector 27 Occ=0.000000D+00 E=-4.596158D-02 - MO Center= 1.3D-01, -1.3D+00, 7.9D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.460536D-02 + MO Center= 6.6D-01, -1.2D+00, 3.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.786604 7 Li s 73 18.259912 5 Li s - 17 6.652236 1 Li pz 15 -6.358864 1 Li px - 134 3.291395 7 Li pz 74 -2.880745 5 Li px - 132 -2.714263 7 Li px 76 2.517465 5 Li pz - 103 -2.517431 6 Li px 105 2.495917 6 Li pz + 131 -20.687155 7 Li s 73 20.544915 5 Li s + 17 7.184825 1 Li pz 15 -7.048768 1 Li px + 134 3.517346 7 Li pz 74 -3.496333 5 Li px + 76 2.832931 5 Li pz 132 -2.796817 7 Li px + 103 -2.532122 6 Li px 105 2.511539 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.312576D-02 - MO Center= -7.1D-01, -1.2D+00, -8.9D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.278419D-02 + MO Center= -7.3D-01, -1.5D+00, -6.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.399880 7 Li s 73 6.971312 5 Li s - 17 2.959459 1 Li pz 15 -2.744957 1 Li px - 134 1.671108 7 Li pz 74 -1.605807 5 Li px - 75 0.952212 5 Li py 133 -0.904393 7 Li py - 14 0.892139 1 Li s 132 -0.705785 7 Li px + 131 -2.649495 7 Li s 73 2.524127 5 Li s + 17 1.337459 1 Li pz 15 -1.328767 1 Li px + 133 -1.122933 7 Li py 75 1.082575 5 Li py + 134 0.707294 7 Li pz 74 -0.680062 5 Li px + 53 0.413167 4 H s 33 -0.392575 2 H s - Vector 29 Occ=0.000000D+00 E=-4.084442D-02 - MO Center= -4.8D-02, 1.4D-01, 6.8D-03, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.833580D-02 + MO Center= 4.6D-01, -1.5D+00, 4.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.830745 1 Li s 102 -33.375057 6 Li s - 103 5.965216 6 Li px 105 5.839946 6 Li pz - 10 5.740312 1 Li s 15 5.151944 1 Li px - 17 5.155840 1 Li pz 131 -4.879048 7 Li s - 73 -4.581573 5 Li s 16 3.679073 1 Li py + 14 41.168026 1 Li s 102 -19.986703 6 Li s + 131 -10.538937 7 Li s 73 -10.482809 5 Li s + 10 5.906294 1 Li s 17 4.647173 1 Li pz + 15 4.599051 1 Li px 103 3.900638 6 Li px + 105 3.851891 6 Li pz 98 -3.721939 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.616683D-02 - MO Center= -8.0D-01, -7.3D-01, -8.1D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.570831D-02 + MO Center= -9.1D-01, -2.4D+00, -8.9D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.313236 7 Li s 102 9.141725 6 Li s - 14 8.669631 1 Li s 73 -8.574434 5 Li s - 132 -1.884498 7 Li px 10 1.780809 1 Li s - 76 -1.788224 5 Li pz 43 1.581128 3 H s - 69 -1.534698 5 Li s 127 -1.498701 7 Li s + 102 13.380691 6 Li s 131 -5.869143 7 Li s + 73 -5.499877 5 Li s 98 4.206546 6 Li s + 14 -2.394869 1 Li s 15 -1.798654 1 Li px + 33 -1.803938 2 H s 53 -1.769255 4 H s + 104 -1.765809 6 Li py 17 -1.712827 1 Li pz - Vector 31 Occ=0.000000D+00 E=-3.419908D-02 - MO Center= -3.8D-01, -2.1D+00, -2.8D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.147731D-02 + MO Center= -1.3D+00, -1.1D+00, -1.4D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.233122 1 Li s 102 -23.666385 6 Li s - 98 -5.435267 6 Li s 17 3.797999 1 Li pz - 104 3.582905 6 Li py 15 3.278485 1 Li px - 103 3.226039 6 Li px 105 3.195202 6 Li pz - 10 2.206541 1 Li s 53 2.151662 4 H s + 14 20.460525 1 Li s 73 -9.949476 5 Li s + 131 -9.947933 7 Li s 76 -3.538105 5 Li pz + 132 -3.489046 7 Li px 15 3.417584 1 Li px + 17 3.408876 1 Li pz 98 -2.686172 6 Li s + 16 1.427787 1 Li py 10 1.131511 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.235925D-02 - MO Center= -9.6D-01, -1.8D+00, -1.0D+00, r^2= 9.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.863833D-02 + MO Center= 2.9D-01, 2.6D-01, 2.6D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.976986 6 Li s 131 -13.935533 7 Li s - 73 -12.329677 5 Li s 14 8.797022 1 Li s - 132 -4.557298 7 Li px 76 -4.459888 5 Li pz - 105 -2.549648 6 Li pz 103 -2.433111 6 Li px - 98 -1.997932 6 Li s 17 1.586004 1 Li pz + 102 29.807959 6 Li s 14 -17.905674 1 Li s + 73 -6.103878 5 Li s 103 -5.481292 6 Li px + 105 -5.351002 6 Li pz 131 -5.371840 7 Li s + 33 3.761526 2 H s 53 3.693463 4 H s + 17 -3.474224 1 Li pz 15 -3.069722 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.821327D-02 - MO Center= -7.7D-01, -1.3D+00, -6.1D-01, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.766414D-02 + MO Center= -1.7D+00, -5.1D-01, -1.5D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.700277 1 Li s 102 -6.581263 6 Li s - 16 -3.774417 1 Li py 17 2.564518 1 Li pz - 133 2.507471 7 Li py 75 2.387593 5 Li py - 131 -2.185315 7 Li s 15 1.936967 1 Li px - 103 1.407064 6 Li px 105 1.190913 6 Li pz + 102 23.764051 6 Li s 14 -19.398061 1 Li s + 16 -3.407995 1 Li py 103 -3.332276 6 Li px + 98 3.267139 6 Li s 105 -3.245157 6 Li pz + 131 -3.028358 7 Li s 15 -2.743317 1 Li px + 17 -2.289997 1 Li pz 132 -1.994128 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.745723D-02 - MO Center= 9.3D-01, -8.8D-01, 7.7D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.650645D-02 + MO Center= -4.1D-01, -2.1D+00, -4.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.056543 5 Li s 131 -8.271231 7 Li s - 15 -7.041089 1 Li px 17 6.924162 1 Li pz - 105 -4.738865 6 Li pz 103 4.580728 6 Li px - 74 -4.371563 5 Li px 134 4.231709 7 Li pz - 53 1.694048 4 H s 33 -1.567589 2 H s + 98 -4.609959 6 Li s 14 4.362283 1 Li s + 33 3.739622 2 H s 53 3.576661 4 H s + 73 -3.183992 5 Li s 16 -3.156498 1 Li py + 75 2.256593 5 Li py 133 2.231439 7 Li py + 69 -1.909483 5 Li s 127 -1.913144 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.629152D-02 - MO Center= 1.3D+00, -1.1D+00, 5.4D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.568234D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.038425 6 Li s 131 -8.410044 7 Li s - 98 -7.620353 6 Li s 53 5.010079 4 H s - 33 4.688396 2 H s 103 -3.055533 6 Li px - 10 2.908118 1 Li s 69 -2.791514 5 Li s - 127 -2.652853 7 Li s 15 -2.444564 1 Li px + 131 -19.489878 7 Li s 73 18.414009 5 Li s + 17 10.889364 1 Li pz 15 -10.487528 1 Li px + 134 5.996621 7 Li pz 74 -5.637030 5 Li px + 103 3.603558 6 Li px 105 -3.566854 6 Li pz + 53 2.183999 4 H s 33 -1.990838 2 H s - Vector 36 Occ=0.000000D+00 E=-2.561774D-02 - MO Center= -2.0D+00, -2.3D+00, -1.4D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.453951D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.875673 5 Li s 131 -51.114251 7 Li s - 17 20.596537 1 Li pz 15 -20.087739 1 Li px - 134 7.957662 7 Li pz 74 -7.910770 5 Li px - 76 7.852118 5 Li pz 132 -7.730573 7 Li px - 105 3.824576 6 Li pz 103 -3.134056 6 Li px + 131 -49.934210 7 Li s 73 49.131961 5 Li s + 17 19.374175 1 Li pz 15 -18.781209 1 Li px + 132 -7.811305 7 Li px 76 7.765659 5 Li pz + 134 7.118255 7 Li pz 74 -6.791206 5 Li px + 105 4.644733 6 Li pz 103 -4.512791 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.406223D-02 - MO Center= 4.6D-01, -1.3D+00, 3.4D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.198681D-02 + MO Center= 4.2D-01, -1.2D+00, 4.4D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.212763 1 Li s 73 -18.330324 5 Li s - 131 -18.160816 7 Li s 102 -8.729521 6 Li s - 10 -4.748054 1 Li s 74 4.633126 5 Li px - 134 4.633335 7 Li pz 76 -3.443816 5 Li pz - 132 -3.403002 7 Li px 15 3.085618 1 Li px + 14 46.119957 1 Li s 131 -23.203412 7 Li s + 73 -22.303671 5 Li s 134 5.913922 7 Li pz + 74 5.619835 5 Li px 76 -4.565724 5 Li pz + 132 -4.370708 7 Li px 10 -3.818484 1 Li s + 98 2.453559 6 Li s 17 2.063150 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.200516D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.024565D-02 + MO Center= -1.9D-01, -1.2D+00, -1.5D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.633774 6 Li s 131 -19.543377 7 Li s - 73 -17.857022 5 Li s 14 11.927415 1 Li s - 134 4.926736 7 Li pz 74 4.568796 5 Li px - 103 -4.347852 6 Li px 105 -4.257712 6 Li pz - 15 -3.844671 1 Li px 132 -3.523380 7 Li px + 102 23.715476 6 Li s 131 -12.913493 7 Li s + 73 -12.306375 5 Li s 10 5.380966 1 Li s + 103 -4.673768 6 Li px 105 -4.581864 6 Li pz + 98 -4.312358 6 Li s 15 -3.968984 1 Li px + 17 -3.723820 1 Li pz 134 3.309229 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.818184D-02 - MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 9.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.696438D-02 + MO Center= -7.7D-01, -1.5D+00, -1.0D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -79.442086 7 Li s 73 76.415958 5 Li s - 17 40.798020 1 Li pz 15 -40.095083 1 Li px - 134 15.361684 7 Li pz 74 -14.814698 5 Li px - 76 6.249005 5 Li pz 132 -6.265452 7 Li px - 14 3.236549 1 Li s 133 2.658760 7 Li py + 73 79.704370 5 Li s 131 -78.037929 7 Li s + 17 41.112132 1 Li pz 15 -40.544019 1 Li px + 74 -15.751172 5 Li px 134 15.538976 7 Li pz + 76 6.382347 5 Li pz 132 -5.790740 7 Li px + 14 -2.103620 1 Li s 105 -1.526195 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.095899D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.728959D-03 + MO Center= -1.3D+00, -1.6D+00, -1.4D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.907396 7 Li s 73 24.619940 5 Li s - 17 13.668647 1 Li pz 15 -13.469028 1 Li px - 127 -6.117980 7 Li s 69 5.812476 5 Li s - 13 4.719454 1 Li pz 11 -4.639440 1 Li px - 74 -3.727652 5 Li px 134 3.704913 7 Li pz + 131 -27.635190 7 Li s 73 26.438705 5 Li s + 17 15.168193 1 Li pz 15 -14.572521 1 Li px + 69 6.042630 5 Li s 127 -5.934496 7 Li s + 11 -4.692516 1 Li px 13 4.646595 1 Li pz + 134 4.414201 7 Li pz 74 -4.122699 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.152531D-03 - MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.223974D-03 + MO Center= -1.0D+00, -4.8D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.183355 1 Li s 131 -15.490992 7 Li s - 73 -13.912215 5 Li s 98 6.058656 6 Li s - 10 -4.450103 1 Li s 102 -3.581744 6 Li s - 17 3.249162 1 Li pz 134 3.199763 7 Li pz - 132 -2.999470 7 Li px 76 -2.902956 5 Li pz + 14 32.564594 1 Li s 73 -17.063240 5 Li s + 131 -14.474737 7 Li s 98 4.579572 6 Li s + 10 -4.024469 1 Li s 15 3.789525 1 Li px + 74 3.307019 5 Li px 76 -3.213176 5 Li pz + 132 -2.977226 7 Li px 134 2.956079 7 Li pz - Vector 42 Occ=0.000000D+00 E=-7.583773D-04 - MO Center= -9.3D-02, -1.8D+00, -1.9D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.116939D-03 + MO Center= -1.4D-01, -2.2D+00, -4.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.125352 1 Li s 73 -2.459746 5 Li s - 131 -2.157305 7 Li s 16 1.303167 1 Li py - 104 0.795112 6 Li py 12 -0.789886 1 Li py - 150 -0.789021 8 H s 100 -0.742367 6 Li py - 98 0.675169 6 Li s 71 -0.667437 5 Li py + 14 5.096246 1 Li s 73 -4.188771 5 Li s + 131 -3.876214 7 Li s 102 2.868646 6 Li s + 10 -1.479459 1 Li s 98 1.373355 6 Li s + 16 1.260980 1 Li py 76 -0.975632 5 Li pz + 132 -0.925832 7 Li px 150 -0.916432 8 H s - Vector 43 Occ=0.000000D+00 E= 8.559257D-03 - MO Center= -8.0D-01, -1.1D+00, -1.0D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.374756D-03 + MO Center= 2.3D-01, 4.2D-01, 2.5D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.387030 1 Li s 102 -8.600178 6 Li s - 10 3.675220 1 Li s 98 2.784385 6 Li s - 33 -2.048822 2 H s 53 -1.982220 4 H s - 131 -1.941022 7 Li s 103 1.639332 6 Li px - 128 -1.506970 7 Li px 72 -1.478472 5 Li pz + 102 19.739739 6 Li s 14 -16.750021 1 Li s + 103 -3.540770 6 Li px 105 -3.553263 6 Li pz + 10 -2.942927 1 Li s 98 -2.306748 6 Li s + 33 2.169326 2 H s 53 2.053864 4 H s + 127 -1.908832 7 Li s 69 -1.692947 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.246651D-02 - MO Center= -6.5D-01, -1.7D+00, -8.0D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.147491D-02 + MO Center= -3.0D-01, -4.7D-01, -2.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.019518 5 Li s 131 -1.530891 7 Li s - 71 -1.411599 5 Li py 129 1.368874 7 Li py - 17 1.083337 1 Li pz 15 -0.998447 1 Li px - 67 0.928211 5 Li py 125 -0.919038 7 Li py - 75 0.850271 5 Li py 133 -0.777946 7 Li py + 102 17.913626 6 Li s 14 -14.802138 1 Li s + 98 3.894709 6 Li s 17 -3.493319 1 Li pz + 103 -3.360382 6 Li px 105 -3.019672 6 Li pz + 69 -2.910079 5 Li s 127 -2.736832 7 Li s + 15 -2.688616 1 Li px 72 -2.399968 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.304827D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.277155D-02 + MO Center= -7.6D-01, -1.1D+00, -8.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.572415 7 Li s 73 15.848401 5 Li s - 15 -12.695696 1 Li px 17 12.414017 1 Li pz - 134 3.686201 7 Li pz 74 -3.651774 5 Li px - 105 -3.577681 6 Li pz 69 3.153497 5 Li s - 127 -3.132540 7 Li s 103 2.880277 6 Li px + 73 2.722850 5 Li s 131 -2.681621 7 Li s + 15 -2.048115 1 Li px 17 2.012279 1 Li pz + 71 1.446839 5 Li py 129 -1.452022 7 Li py + 133 0.998603 7 Li py 75 -0.979729 5 Li py + 67 -0.957057 5 Li py 125 0.946842 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.585533D-02 - MO Center= 3.3D-01, -2.4D-01, 2.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.369104D-02 + MO Center= -1.3D+00, -2.0D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.046834 1 Li s 102 -16.745969 6 Li s - 131 -11.720005 7 Li s 73 -11.456471 5 Li s - 17 4.156506 1 Li pz 15 4.104076 1 Li px - 98 -3.658842 6 Li s 103 3.507434 6 Li px - 69 3.374744 5 Li s 105 3.327568 6 Li pz + 131 -16.792200 7 Li s 73 16.430504 5 Li s + 17 12.877175 1 Li pz 15 -12.477697 1 Li px + 134 3.906053 7 Li pz 74 -3.794191 5 Li px + 127 -3.272341 7 Li s 103 3.241009 6 Li px + 69 3.139559 5 Li s 105 -3.131052 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.868853D-02 - MO Center= 2.1D-01, 1.1D+00, 1.6D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.818663D-02 + MO Center= 3.5D-01, -1.1D+00, 4.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.476074 6 Li s 73 -21.349154 5 Li s - 131 -18.680394 7 Li s 14 9.763017 1 Li s - 105 -4.700914 6 Li pz 103 -4.661993 6 Li px - 76 -4.419303 5 Li pz 132 -4.046816 7 Li px - 74 3.142702 5 Li px 134 2.766095 7 Li pz + 14 36.405335 1 Li s 131 -23.226831 7 Li s + 73 -22.581040 5 Li s 102 9.832707 6 Li s + 132 -5.218831 7 Li px 76 -5.133335 5 Li pz + 134 3.468806 7 Li pz 74 3.311748 5 Li px + 10 -3.195423 1 Li s 17 2.362571 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.190259D-02 - MO Center= -8.6D-01, -1.5D+00, -6.9D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.171744D-02 + MO Center= -5.5D-01, -1.1D+00, -6.3D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.547244 6 Li s 14 -31.307197 1 Li s - 98 -9.267064 6 Li s 10 6.205919 1 Li s - 103 -5.914306 6 Li px 105 -5.521498 6 Li pz - 15 -5.002637 1 Li px 17 -4.803177 1 Li pz - 131 -3.930530 7 Li s 104 -3.169683 6 Li py + 102 43.094017 6 Li s 14 -32.762886 1 Li s + 98 -8.390523 6 Li s 103 -7.092466 6 Li px + 105 -7.094927 6 Li pz 15 -5.743896 1 Li px + 17 -5.731831 1 Li pz 10 5.518434 1 Li s + 73 -5.504558 5 Li s 131 -5.237970 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.710890D-02 - MO Center= 1.2D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.577592D-02 + MO Center= 1.4D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.075588 6 Li s 73 -8.275717 5 Li s - 131 -6.744615 7 Li s 103 -2.391318 6 Li px - 105 -2.254087 6 Li pz 104 -1.993531 6 Li py - 76 -1.977001 5 Li pz 132 -1.879149 7 Li px - 101 -1.472627 6 Li pz 100 1.402792 6 Li py + 102 14.537878 6 Li s 131 -5.291892 7 Li s + 73 -4.983475 5 Li s 14 -4.063347 1 Li s + 103 -2.206649 6 Li px 105 -2.137107 6 Li pz + 100 1.737112 6 Li py 98 -1.693599 6 Li s + 104 -1.537945 6 Li py 132 -1.422755 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.955624D-02 - MO Center= -5.5D-01, -1.5D+00, -3.9D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.015070D-02 + MO Center= -4.4D-01, -1.5D+00, -4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.548768 7 Li s 73 25.308847 5 Li s - 17 9.824383 1 Li pz 15 -9.386241 1 Li px - 127 5.221677 7 Li s 69 -5.044403 5 Li s - 132 -4.215063 7 Li px 76 4.095501 5 Li pz - 134 3.296703 7 Li pz 105 3.125165 6 Li pz + 73 26.179936 5 Li s 131 -25.718395 7 Li s + 17 9.609091 1 Li pz 15 -9.494105 1 Li px + 127 5.125078 7 Li s 69 -5.099291 5 Li s + 76 4.282199 5 Li pz 132 -4.157090 7 Li px + 74 -3.133052 5 Li px 134 3.105812 7 Li pz - Vector 51 Occ=0.000000D+00 E= 3.160482D-02 - MO Center= -9.4D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.199145D-02 + MO Center= -1.0D+00, -1.6D+00, -9.5D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.324675 7 Li s 73 44.643224 5 Li s - 17 22.332694 1 Li pz 15 -21.923547 1 Li px - 134 8.728949 7 Li pz 74 -8.499473 5 Li px - 127 7.859181 7 Li s 69 -7.754396 5 Li s - 13 -6.519173 1 Li pz 11 6.304563 1 Li px + 73 47.743375 5 Li s 131 -47.433371 7 Li s + 17 23.336985 1 Li pz 15 -23.077668 1 Li px + 134 9.174605 7 Li pz 74 -9.105137 5 Li px + 69 -7.947920 5 Li s 127 7.873568 7 Li s + 13 -6.554911 1 Li pz 11 6.489824 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.107332D-02 - MO Center= -6.6D-01, -1.8D+00, -6.2D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.081645D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.382456 1 Li py 14 2.267935 1 Li s - 16 -2.069801 1 Li py 8 -1.279436 1 Li py - 131 -1.131451 7 Li s 73 -1.099376 5 Li s - 133 0.914774 7 Li py 75 0.895349 5 Li py - 129 -0.854680 7 Li py 100 -0.845082 6 Li py + 102 3.960358 6 Li s 12 -2.488902 1 Li py + 16 2.197772 1 Li py 131 -2.092813 7 Li s + 73 -2.042991 5 Li s 8 1.289018 1 Li py + 75 -1.000501 5 Li py 133 -0.996411 7 Li py + 100 0.971675 6 Li py 71 0.868476 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.418466D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.456396D-02 + MO Center= -1.6D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.869253 1 Li s 131 -15.043246 7 Li s - 73 -13.081862 5 Li s 98 -5.076823 6 Li s - 10 -5.039898 1 Li s 134 3.717871 7 Li pz - 33 3.575768 2 H s 53 3.537200 4 H s - 74 3.338498 5 Li px 127 2.748135 7 Li s + 14 27.575011 1 Li s 73 -15.565495 5 Li s + 131 -15.016643 7 Li s 10 -5.064024 1 Li s + 98 -5.040865 6 Li s 33 3.856246 2 H s + 74 3.760124 5 Li px 53 3.673269 4 H s + 134 3.686828 7 Li pz 102 3.601444 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.286973D-02 - MO Center= -3.2D-01, -1.6D+00, -6.1D-02, r^2= 1.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.341989D-02 + MO Center= -2.3D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.545014 2 H s 73 5.138512 5 Li s - 127 -2.666203 7 Li s 98 -2.568653 6 Li s - 14 -2.305930 1 Li s 10 2.034619 1 Li s - 17 1.905678 1 Li pz 15 -1.836985 1 Li px - 131 -1.749105 7 Li s 102 -0.993233 6 Li s + 131 2.070488 7 Li s 53 1.874732 4 H s + 14 -1.294552 1 Li s 98 -0.983678 6 Li s + 69 -0.915541 5 Li s 10 0.873575 1 Li s + 142 -0.790453 7 Li dxy 87 0.784734 5 Li dyz + 17 -0.766747 1 Li pz 73 -0.764489 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.692036D-02 - MO Center= 3.2D-01, -1.1D+00, -3.5D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.638187D-02 + MO Center= -1.4D-01, -1.3D+00, 5.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.141161 4 H s 98 -9.586739 6 Li s - 10 8.115719 1 Li s 14 -8.126630 1 Li s - 33 6.986305 2 H s 131 6.900242 7 Li s - 69 -5.408023 5 Li s 73 3.996250 5 Li s - 127 -3.524380 7 Li s 101 2.735888 6 Li pz + 14 10.664497 1 Li s 33 -9.242967 2 H s + 98 9.198525 6 Li s 53 -8.304692 4 H s + 10 -8.169797 1 Li s 73 -5.268214 5 Li s + 127 5.241622 7 Li s 69 4.813513 5 Li s + 131 -3.616398 7 Li s 99 -2.523412 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.028698D-02 - MO Center= -5.3D-01, -1.2D+00, -2.8D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.052164D-02 + MO Center= -2.4D-01, -1.5D+00, -4.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.587197 2 H s 73 11.164837 5 Li s - 131 -11.009694 7 Li s 53 -10.579909 4 H s - 15 -6.759396 1 Li px 17 6.743638 1 Li pz - 127 -6.535724 7 Li s 69 5.855620 5 Li s - 128 -2.489033 7 Li px 72 2.326954 5 Li pz + 131 -12.561907 7 Li s 73 12.499359 5 Li s + 53 -11.550025 4 H s 33 11.443150 2 H s + 17 7.569326 1 Li pz 15 -7.361174 1 Li px + 69 6.543191 5 Li s 127 -6.232779 7 Li s + 72 2.561358 5 Li pz 128 -2.422580 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.071460D-02 - MO Center= -4.5D-01, 1.1D-01, -3.3D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.310900D-02 + MO Center= -7.3D-01, -1.4D+00, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.110851 2 H s 53 6.119324 4 H s - 10 -4.056145 1 Li s 14 2.550618 1 Li s - 127 -2.177962 7 Li s 69 -2.048781 5 Li s - 150 -2.052598 8 H s 43 2.008381 3 H s - 11 -1.843144 1 Li px 13 -1.791351 1 Li pz + 33 10.250342 2 H s 53 9.432117 4 H s + 102 6.959002 6 Li s 10 -4.773382 1 Li s + 127 -3.538055 7 Li s 131 -3.424169 7 Li s + 69 -3.083009 5 Li s 73 -3.013205 5 Li s + 98 -2.659288 6 Li s 11 -2.322689 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.616903D-02 - MO Center= 1.7D-01, 3.1D-01, 1.0D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.829248D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.826116 6 Li s 33 8.433978 2 H s - 53 7.774180 4 H s 73 -4.112046 5 Li s - 98 -4.034476 6 Li s 131 -3.013012 7 Li s - 127 -2.963219 7 Li s 69 -2.370400 5 Li s - 43 -2.324511 3 H s 10 -2.270335 1 Li s + 102 5.085031 6 Li s 14 -3.026991 1 Li s + 33 -2.724405 2 H s 150 -2.555937 8 H s + 98 2.421976 6 Li s 43 2.311277 3 H s + 53 -2.081564 4 H s 149 1.804881 8 H s + 42 -1.734021 3 H s 73 -1.097978 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.419997D-02 - MO Center= -5.5D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.463971D-02 + MO Center= -5.1D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.061700 4 H s 33 6.735090 2 H s - 131 -5.947779 7 Li s 73 5.418615 5 Li s - 17 2.835241 1 Li pz 15 -2.768682 1 Li px - 68 1.538407 5 Li pz 65 1.516717 5 Li s - 97 -1.478906 6 Li pz 123 -1.466960 7 Li s + 53 -7.005010 4 H s 33 6.862962 2 H s + 73 5.696171 5 Li s 131 -5.468202 7 Li s + 15 -2.764124 1 Li px 17 2.724381 1 Li pz + 124 -1.561476 7 Li px 123 -1.528229 7 Li s + 68 1.504147 5 Li pz 97 -1.473075 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.186759D-02 - MO Center= -3.0D-01, -1.3D+00, -3.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.203929D-02 + MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.055988 7 Li s 69 9.978529 5 Li s - 53 -7.794019 4 H s 33 6.910196 2 H s - 13 6.165577 1 Li pz 11 -6.077046 1 Li px - 73 -5.369600 5 Li s 131 5.288269 7 Li s - 130 2.995974 7 Li pz 70 -2.913801 5 Li px + 69 10.243950 5 Li s 127 -10.156848 7 Li s + 33 7.405290 2 H s 53 -7.378452 4 H s + 13 6.313284 1 Li pz 11 -6.196718 1 Li px + 73 -5.431211 5 Li s 131 5.393935 7 Li s + 130 3.062427 7 Li pz 70 -3.019715 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.583474D-02 - MO Center= 2.8D-02, 5.9D-01, 1.3D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.535489D-02 + MO Center= 2.4D-01, 1.7D+00, 2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.340718 6 Li s 150 -2.628244 8 H s - 33 -2.510532 2 H s 98 2.318231 6 Li s - 43 2.256075 3 H s 127 2.148145 7 Li s - 131 -1.913278 7 Li s 149 1.574591 8 H s - 10 -1.564745 1 Li s 42 -1.410014 3 H s + 102 8.575137 6 Li s 14 -6.518275 1 Li s + 150 -3.479874 8 H s 43 3.392699 3 H s + 149 1.938173 8 H s 42 -1.927719 3 H s + 98 1.886337 6 Li s 10 -1.592716 1 Li s + 103 -1.251776 6 Li px 131 -1.244045 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.007595D-01 - MO Center= -6.3D-01, -1.6D+00, -8.5D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.008006D-01 + MO Center= -7.8D-01, -1.5D+00, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.803672 5 Li dxy 145 -0.764659 7 Li dyz - 69 0.611010 5 Li s 127 -0.549732 7 Li s - 53 -0.519799 4 H s 28 0.388713 1 Li dyz - 13 0.374926 1 Li pz 33 0.371831 2 H s - 102 -0.373583 6 Li s 25 -0.362026 1 Li dxy + 145 -0.969892 7 Li dyz 84 0.944298 5 Li dxy + 28 0.411358 1 Li dyz 25 -0.397815 1 Li dxy + 127 0.390866 7 Li s 69 -0.363297 5 Li s + 33 -0.329511 2 H s 113 0.294913 6 Li dxy + 116 -0.295865 6 Li dyz 53 0.271511 4 H s - Vector 63 Occ=0.000000D+00 E= 1.261049D-01 - MO Center= 8.5D-02, -1.2D+00, 1.9D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.251161D-01 + MO Center= 2.1D-01, -1.4D+00, -1.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.927007 4 H s 33 -3.868574 2 H s - 10 3.619019 1 Li s 94 1.974077 6 Li s - 102 1.689723 6 Li s 95 -1.475085 6 Li px - 14 -1.464283 1 Li s 97 -1.427874 6 Li pz - 124 1.216587 7 Li px 68 1.188294 5 Li pz + 53 -3.949197 4 H s 33 -3.914518 2 H s + 10 3.864060 1 Li s 14 -2.019305 1 Li s + 94 1.962019 6 Li s 97 -1.553395 6 Li pz + 95 -1.544637 6 Li px 68 1.270353 5 Li pz + 11 1.260168 1 Li px 124 1.210830 7 Li px - Vector 64 Occ=0.000000D+00 E= 1.338145D-01 - MO Center= -2.6D-01, -1.5D+00, -7.4D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.335692D-01 + MO Center= -7.4D-01, -1.5D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.816548 2 H s 53 -3.770409 4 H s - 13 -2.712510 1 Li pz 11 2.475693 1 Li px - 69 -2.198906 5 Li s 127 2.154706 7 Li s - 130 -1.101690 7 Li pz 123 -1.080753 7 Li s - 70 1.063099 5 Li px 95 0.928477 6 Li px + 33 4.403260 2 H s 53 -4.179974 4 H s + 13 -2.717763 1 Li pz 11 2.609257 1 Li px + 127 2.298685 7 Li s 69 -2.231197 5 Li s + 130 -1.166645 7 Li pz 70 1.100662 5 Li px + 73 -1.045061 5 Li s 123 -1.043236 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.400798D-01 - MO Center= -1.1D+00, -1.7D+00, -4.7D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.406847D-01 + MO Center= -5.8D-01, -1.5D+00, -9.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.081006 4 H s 33 3.604303 2 H s - 10 -2.231633 1 Li s 14 1.373337 1 Li s - 11 -1.159626 1 Li px 127 -1.109908 7 Li s - 98 -1.079962 6 Li s 94 -0.999513 6 Li s - 145 -0.847465 7 Li dyz 84 -0.747254 5 Li dxy + 33 3.916642 2 H s 53 3.696081 4 H s + 10 -2.191662 1 Li s 13 -1.128674 1 Li pz + 94 -1.018783 6 Li s 69 -1.004079 5 Li s + 98 -0.996362 6 Li s 102 -0.981460 6 Li s + 11 -0.789001 1 Li px 14 0.780308 1 Li s - Vector 66 Occ=0.000000D+00 E= 1.440764D-01 - MO Center= -8.2D-01, -1.6D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.435527D-01 + MO Center= -6.9D-01, -1.5D+00, -7.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.026456 6 Li s 73 -1.498535 5 Li s - 131 -1.424505 7 Li s 33 -0.992210 2 H s - 14 -0.977747 1 Li s 53 -0.971493 4 H s - 98 0.785512 6 Li s 145 -0.750877 7 Li dyz - 84 -0.736119 5 Li dxy 103 -0.626085 6 Li px + 102 2.797833 6 Li s 131 -1.263543 7 Li s + 73 -1.236416 5 Li s 84 -1.054081 5 Li dxy + 145 -1.022451 7 Li dyz 103 -0.479352 6 Li px + 105 -0.467652 6 Li pz 25 0.458740 1 Li dxy + 142 -0.450702 7 Li dxy 87 -0.446111 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.672331D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.669602D-01 + MO Center= -3.9D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.684162 6 Li s 73 -0.974929 5 Li s - 131 -0.953948 7 Li s 87 -0.925809 5 Li dyz - 142 -0.892290 7 Li dxy 145 0.777977 7 Li dyz - 84 0.751503 5 Li dxy 14 -0.621481 1 Li s - 43 -0.439985 3 H s 116 -0.441283 6 Li dyz + 102 1.925053 6 Li s 131 -1.244137 7 Li s + 73 -1.223961 5 Li s 87 -1.006652 5 Li dyz + 142 -0.943846 7 Li dxy 145 0.799643 7 Li dyz + 84 0.765263 5 Li dxy 14 0.695060 1 Li s + 116 -0.540795 6 Li dyz 113 -0.493694 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.834779D-01 - MO Center= 2.2D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.827815D-01 + MO Center= 2.8D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.067981 6 Li dxy 116 -1.068867 6 Li dyz - 142 0.701081 7 Li dxy 87 -0.666958 5 Li dyz - 112 -0.312379 6 Li dxx 117 0.277076 6 Li dzz - 144 0.275622 7 Li dyy 85 0.265267 5 Li dxz - 86 -0.263901 5 Li dyy 143 -0.256271 7 Li dxz + 113 1.145417 6 Li dxy 116 -1.133128 6 Li dyz + 142 0.872333 7 Li dxy 87 -0.802579 5 Li dyz + 84 -0.294245 5 Li dxy 25 -0.254245 1 Li dxy + 145 0.248182 7 Li dyz 28 0.229216 1 Li dyz + 129 0.163982 7 Li py 71 -0.142734 5 Li py - Vector 69 Occ=0.000000D+00 E= 1.983547D-01 - MO Center= -2.2D-01, -1.3D+00, -3.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.983630D-01 + MO Center= -2.4D-01, -1.4D+00, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.396238 6 Li s 53 -2.400539 4 H s - 33 -2.240190 2 H s 69 -1.568606 5 Li s - 102 -1.477007 6 Li s 127 -1.481386 7 Li s - 99 -1.345154 6 Li px 101 -1.346265 6 Li pz - 14 1.235131 1 Li s 85 1.154736 5 Li dxz + 98 4.803348 6 Li s 33 -2.967079 2 H s + 53 -2.869060 4 H s 14 1.976662 1 Li s + 102 -1.709067 6 Li s 99 -1.474646 6 Li px + 101 -1.451600 6 Li pz 127 -1.433962 7 Li s + 69 -1.372472 5 Li s 85 1.118917 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141890D-01 - MO Center= -2.3D-01, -1.4D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.138220D-01 + MO Center= -1.1D-01, -1.3D+00, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.379767 4 H s 33 12.250619 2 H s - 98 -9.306620 6 Li s 14 -5.624139 1 Li s - 94 -3.962445 6 Li s 127 -3.462322 7 Li s - 69 -3.360828 5 Li s 6 -2.853139 1 Li s - 65 -2.608225 5 Li s 123 -2.581191 7 Li s + 33 12.882666 2 H s 53 11.641240 4 H s + 98 -9.831918 6 Li s 94 -4.251486 6 Li s + 14 -3.771715 1 Li s 102 3.624364 6 Li s + 127 -3.453078 7 Li s 69 -3.038765 5 Li s + 123 -2.802834 7 Li s 6 -2.747495 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.244955D-01 - MO Center= 3.5D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.220660D-01 + MO Center= 2.6D-01, -1.3D+00, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.991443 6 Li s 14 -4.415205 1 Li s - 53 -3.434099 4 H s 33 -3.285883 2 H s - 131 2.242537 7 Li s 73 2.027839 5 Li s - 52 -1.663810 4 H s 32 -1.574892 2 H s - 94 1.298189 6 Li s 101 -1.288149 6 Li pz + 14 5.126324 1 Li s 98 -2.919308 6 Li s + 131 -2.239637 7 Li s 73 -2.034212 5 Li s + 69 1.941913 5 Li s 127 1.728313 7 Li s + 115 1.271919 6 Li dyy 32 1.257229 2 H s + 10 -1.149582 1 Li s 72 1.126386 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.346612D-01 - MO Center= -3.2D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348415D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.392641 7 Li s 73 6.048822 5 Li s - 17 4.578268 1 Li pz 15 -4.493220 1 Li px - 127 -2.856954 7 Li s 69 2.839463 5 Li s - 53 -2.446464 4 H s 33 2.205219 2 H s - 32 1.564780 2 H s 52 -1.538309 4 H s + 73 6.499940 5 Li s 131 -6.310544 7 Li s + 17 4.674015 1 Li pz 15 -4.599975 1 Li px + 69 2.880908 5 Li s 127 -2.871543 7 Li s + 53 -2.578629 4 H s 33 2.199695 2 H s + 52 -1.667935 4 H s 74 -1.548873 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.456419D-01 - MO Center= -9.4D-01, -1.7D+00, -9.2D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.467842D-01 + MO Center= -9.9D-01, -1.5D+00, -9.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.738900 2 H s 53 -6.568807 4 H s - 131 5.183902 7 Li s 73 -4.993521 5 Li s - 127 -2.799271 7 Li s 69 2.775633 5 Li s - 17 -2.076296 1 Li pz 52 -2.056770 4 H s - 15 1.952552 1 Li px 32 1.907061 2 H s + 53 -6.756934 4 H s 33 6.381967 2 H s + 131 5.364701 7 Li s 73 -5.305264 5 Li s + 69 2.734862 5 Li s 127 -2.730209 7 Li s + 15 2.172316 1 Li px 17 -2.152580 1 Li pz + 32 2.002085 2 H s 52 -1.812374 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540358D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519761D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.596962 6 Li s 14 -1.245718 1 Li s - 25 -1.106352 1 Li dxy 116 -1.105367 6 Li dyz - 113 -1.097921 6 Li dxy 28 -1.046434 1 Li dyz - 26 0.806378 1 Li dxz 27 -0.796280 1 Li dyy - 98 0.763745 6 Li s 115 -0.746086 6 Li dyy + 102 2.075416 6 Li s 25 -1.541326 1 Li dxy + 28 -1.527453 1 Li dyz 113 -1.396970 6 Li dxy + 116 -1.386146 6 Li dyz 73 -0.983672 5 Li s + 131 -0.793951 7 Li s 8 -0.725167 1 Li py + 96 0.641061 6 Li py 114 0.357384 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 2.763438D-01 - MO Center= -3.1D-01, -1.3D+00, 6.5D-02, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.751480D-01 + MO Center= 3.0D-02, -1.3D+00, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -6.407624 2 H s 14 5.886385 1 Li s - 32 -5.742418 2 H s 94 5.216772 6 Li s - 52 -3.894464 4 H s 95 -3.863011 6 Li px - 124 3.595438 7 Li px 102 -3.454731 6 Li s - 53 -3.398689 4 H s 123 3.389112 7 Li s + 14 6.999908 1 Li s 94 5.401225 6 Li s + 32 -5.164392 2 H s 33 -5.003579 2 H s + 52 -4.147710 4 H s 102 -4.156762 6 Li s + 95 -3.944427 6 Li px 53 -3.655014 4 H s + 97 -3.402671 6 Li pz 124 3.288794 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.777604D-01 - MO Center= -8.5D-01, -1.8D+00, -1.0D+00, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.787915D-01 + MO Center= -9.8D-01, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.105384 4 H s 52 2.969983 4 H s - 33 -2.006902 2 H s 97 1.762103 6 Li pz - 68 -1.636601 5 Li pz 69 -1.553535 5 Li s - 65 -1.528048 5 Li s 131 1.106742 7 Li s - 28 -1.089125 1 Li dyz 32 -1.056701 2 H s + 53 -2.090844 4 H s 33 2.029064 2 H s + 28 -1.614822 1 Li dyz 25 1.585711 1 Li dxy + 52 -1.388373 4 H s 32 1.267338 2 H s + 145 -1.033196 7 Li dyz 84 1.027885 5 Li dxy + 97 -0.836678 6 Li pz 68 0.772275 5 Li pz - Vector 77 Occ=0.000000D+00 E= 2.810790D-01 - MO Center= -7.1D-01, -1.6D+00, -9.5D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.810197D-01 + MO Center= -7.5D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.898342 4 H s 33 8.206145 2 H s - 52 -5.816857 4 H s 32 5.085691 2 H s - 69 3.269378 5 Li s 97 -3.263440 6 Li pz - 68 3.141229 5 Li pz 95 2.969886 6 Li px - 127 -2.945158 7 Li s 65 2.751655 5 Li s + 53 -9.196117 4 H s 33 8.877058 2 H s + 52 -5.961110 4 H s 32 5.549378 2 H s + 97 -3.684960 6 Li pz 69 3.454430 5 Li s + 68 3.295628 5 Li pz 127 -3.163036 7 Li s + 124 -2.946139 7 Li px 95 2.899071 6 Li px - Vector 78 Occ=0.000000D+00 E= 2.998529D-01 - MO Center= -4.9D-01, -1.4D+00, -3.8D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.974936D-01 + MO Center= -4.1D-01, -1.3D+00, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.658469 1 Li s 102 -11.573791 6 Li s - 10 -5.628980 1 Li s 6 -4.801439 1 Li s - 9 -3.868841 1 Li pz 7 -3.640050 1 Li px - 97 -3.088154 6 Li pz 33 2.980341 2 H s - 94 2.956211 6 Li s 95 -2.817528 6 Li px + 14 15.659083 1 Li s 102 -11.518986 6 Li s + 10 -5.610211 1 Li s 6 -4.857244 1 Li s + 7 -4.015244 1 Li px 9 -3.783234 1 Li pz + 53 3.710885 4 H s 33 3.138870 2 H s + 95 -2.873315 6 Li px 114 2.863406 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.124848D-01 - MO Center= -5.8D-01, -1.5D+00, -6.6D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.125580D-01 + MO Center= -5.9D-01, -1.5D+00, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.853453 4 H s 33 6.753200 2 H s - 69 6.050915 5 Li s 127 -6.033378 7 Li s - 73 -5.471625 5 Li s 131 5.213528 7 Li s - 65 3.669460 5 Li s 123 -3.586993 7 Li s - 32 3.394212 2 H s 52 -3.376789 4 H s + 53 -6.853592 4 H s 33 6.628697 2 H s + 69 6.120515 5 Li s 127 -5.972705 7 Li s + 131 5.286390 7 Li s 73 -5.180758 5 Li s + 65 3.697024 5 Li s 123 -3.570348 7 Li s + 52 -3.410938 4 H s 32 3.239989 2 H s - Vector 80 Occ=0.000000D+00 E= 3.314598D-01 - MO Center= -4.1D-01, -7.7D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.292129D-01 + MO Center= -3.9D-01, -5.8D-01, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.804000 1 Li s 131 -6.608502 7 Li s - 73 -6.213878 5 Li s 10 -2.711092 1 Li s - 123 2.552823 7 Li s 65 2.436907 5 Li s - 26 2.008679 1 Li dxz 69 1.853695 5 Li s - 127 1.847124 7 Li s 102 1.602214 6 Li s + 14 11.332058 1 Li s 73 -6.618233 5 Li s + 131 -6.535619 7 Li s 10 -2.880314 1 Li s + 65 2.604693 5 Li s 123 2.501103 7 Li s + 26 1.982503 1 Li dxz 69 1.976521 5 Li s + 127 1.854904 7 Li s 68 1.644565 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.616346D-01 - MO Center= -2.6D-01, -7.7D-01, -4.3D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.584775D-01 + MO Center= 1.8D-01, 9.8D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.777635 6 Li s 14 -6.055516 1 Li s - 53 5.636815 4 H s 33 4.375676 2 H s - 98 -2.849572 6 Li s 69 -2.024464 5 Li s - 127 -1.926976 7 Li s 73 -1.911267 5 Li s - 6 1.754944 1 Li s 105 -1.456425 6 Li pz + 102 10.186937 6 Li s 131 -4.995503 7 Li s + 73 -3.947611 5 Li s 33 2.950349 2 H s + 53 2.652106 4 H s 98 -2.643432 6 Li s + 103 -1.763382 6 Li px 105 -1.676652 6 Li pz + 94 -1.619232 6 Li s 95 1.329066 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.622718D-01 - MO Center= -1.3D-01, -5.4D-01, -5.6D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.620822D-01 + MO Center= -4.0D-01, -1.4D+00, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.880228 6 Li s 73 -3.622517 5 Li s - 53 2.851574 4 H s 14 -2.334320 1 Li s - 98 -1.633906 6 Li s 33 1.293249 2 H s - 105 -1.196925 6 Li pz 17 -1.091745 1 Li pz - 103 -1.066480 6 Li px 125 0.827683 7 Li py + 14 6.403147 1 Li s 33 -5.442195 2 H s + 53 -3.961350 4 H s 73 -3.657449 5 Li s + 127 2.301693 7 Li s 6 -2.224632 1 Li s + 69 2.142386 5 Li s 98 2.107387 6 Li s + 102 -2.051531 6 Li s 10 -1.831597 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.628309D-01 - MO Center= 1.4D-01, 1.2D+00, 4.7D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.641349D-01 + MO Center= -5.5D-02, 2.0D-01, -9.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.673732 7 Li s 102 -10.818144 6 Li s - 53 4.216827 4 H s 33 -4.048407 2 H s - 15 3.663260 1 Li px 17 -2.643036 1 Li pz - 103 2.033255 6 Li px 132 2.009174 7 Li px - 95 -1.990016 6 Li px 52 1.958957 4 H s + 102 7.409818 6 Li s 73 -6.588675 5 Li s + 53 2.809713 4 H s 17 -1.711870 1 Li pz + 105 -1.341026 6 Li pz 97 1.294808 6 Li pz + 98 -1.243710 6 Li s 10 -1.219002 1 Li s + 76 -1.195768 5 Li pz 94 -1.125191 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.645041D-01 - MO Center= -1.1D-02, -6.4D-01, -2.5D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.643397D-01 + MO Center= -3.7D-01, -1.4D+00, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.007162 5 Li s 131 -7.840808 7 Li s - 33 7.163300 2 H s 53 -5.734927 4 H s - 102 -5.402974 6 Li s 17 5.177653 1 Li pz - 15 -4.637936 1 Li px 32 2.795482 2 H s - 52 -2.509466 4 H s 97 -2.372360 6 Li pz + 131 14.026245 7 Li s 73 -12.105823 5 Li s + 53 7.781000 4 H s 33 -7.338306 2 H s + 17 -5.895981 1 Li pz 15 5.811291 1 Li px + 32 -3.150619 2 H s 52 3.121958 4 H s + 95 -2.555247 6 Li px 97 2.435956 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.716049D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716202D-01 + MO Center= -5.8D-01, -1.4D+00, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.596797 1 Li s 10 2.458478 1 Li s - 94 -2.379631 6 Li s 102 -2.341852 6 Li s - 98 -2.007373 6 Li s 33 1.445092 2 H s - 6 1.212291 1 Li s 127 -1.216970 7 Li s - 53 1.049546 4 H s 29 -1.021162 1 Li dzz + 14 3.445203 1 Li s 94 -2.490131 6 Li s + 10 2.446102 1 Li s 98 -2.255111 6 Li s + 53 1.812171 4 H s 73 -1.509086 5 Li s + 6 1.254629 1 Li s 69 -1.219584 5 Li s + 33 1.152952 2 H s 102 -1.146230 6 Li s - Vector 86 Occ=0.000000D+00 E= 3.732816D-01 - MO Center= -9.4D-01, -1.6D+00, -6.1D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731698D-01 + MO Center= -6.7D-01, -1.5D+00, -8.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.206166 7 Li py 67 1.119264 5 Li py - 121 0.862836 7 Li py 63 -0.797842 5 Li py - 129 0.740236 7 Li py 71 -0.680826 5 Li py - 28 0.534486 1 Li dyz 25 -0.530103 1 Li dxy - 126 0.331901 7 Li pz 68 -0.313212 5 Li pz + 67 1.264851 5 Li py 125 -1.215559 7 Li py + 63 -0.903014 5 Li py 121 0.864192 7 Li py + 71 -0.771905 5 Li py 129 0.738024 7 Li py + 28 0.575251 1 Li dyz 25 -0.572130 1 Li dxy + 145 0.295687 7 Li dyz 75 0.293822 5 Li py - Vector 87 Occ=0.000000D+00 E= 3.865424D-01 - MO Center= -6.5D-02, -1.5D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.861975D-01 + MO Center= -3.1D-01, -1.5D+00, -7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.455361 6 Li s 33 3.373034 2 H s - 131 1.999751 7 Li s 53 1.914993 4 H s - 94 1.884162 6 Li s 112 -1.636858 6 Li dxx - 73 1.577014 5 Li s 115 -1.568077 6 Li dyy - 117 -1.346519 6 Li dzz 13 -1.178040 1 Li pz + 102 4.225032 6 Li s 33 -2.907884 2 H s + 53 -2.357000 4 H s 73 -2.180991 5 Li s + 94 -2.019225 6 Li s 131 -1.943576 7 Li s + 115 1.680829 6 Li dyy 112 1.666136 6 Li dxx + 117 1.542120 6 Li dzz 69 1.289644 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.892559D-01 - MO Center= -5.5D-01, -1.2D+00, 5.1D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.892027D-01 + MO Center= -2.1D-01, -1.4D+00, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.228763 4 H s 33 -2.065570 2 H s - 11 -1.115000 1 Li px 102 -1.024952 6 Li s - 117 -0.872079 6 Li dzz 126 -0.741112 7 Li pz - 31 -0.697679 2 H s 99 -0.665392 6 Li px - 51 0.656142 4 H s 13 0.645116 1 Li pz + 33 2.817027 2 H s 53 -2.653687 4 H s + 11 0.998639 1 Li px 13 -0.795899 1 Li pz + 31 0.726248 2 H s 99 0.704827 6 Li px + 117 0.700990 6 Li dzz 141 -0.700394 7 Li dxx + 126 0.671199 7 Li pz 51 -0.657543 4 H s - Vector 89 Occ=0.000000D+00 E= 3.931196D-01 - MO Center= 6.4D-01, -7.4D-01, 6.5D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922491D-01 + MO Center= 7.2D-01, -6.9D-01, 7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.440016 6 Li py 102 -1.176246 6 Li s - 92 -1.114063 6 Li py 100 -1.025624 6 Li py - 73 0.621941 5 Li s 104 0.558291 6 Li py - 131 0.508894 7 Li s 97 -0.502466 6 Li pz - 95 -0.458124 6 Li px 8 -0.454056 1 Li py + 96 1.503289 6 Li py 102 1.358949 6 Li s + 92 -1.138691 6 Li py 100 -1.046056 6 Li py + 131 -0.586464 7 Li s 104 0.563793 6 Li py + 73 -0.545986 5 Li s 42 0.531472 3 H s + 8 -0.499373 1 Li py 43 -0.397082 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126414D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 + Vector 90 Occ=0.000000D+00 E= 4.127342D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.653749 1 Li py 12 -1.229161 1 Li py - 4 -1.190211 1 Li py 16 0.777782 1 Li py - 9 -0.443327 1 Li pz 7 -0.423386 1 Li px - 102 0.395531 6 Li s 133 -0.394481 7 Li py - 75 -0.389361 5 Li py 129 0.371301 7 Li py + 8 1.750596 1 Li py 12 -1.300448 1 Li py + 102 1.296997 6 Li s 4 -1.234984 1 Li py + 33 1.063282 2 H s 53 0.999823 4 H s + 16 0.820922 1 Li py 98 -0.534868 6 Li s + 95 0.474333 6 Li px 73 -0.461865 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.152061D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.147272D-01 + MO Center= -1.6D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.971030 4 H s 33 5.572365 2 H s - 98 -3.442848 6 Li s 97 2.755682 6 Li pz - 95 2.584921 6 Li px 68 -2.236663 5 Li pz - 88 -2.163112 5 Li dzz 124 -2.131316 7 Li px - 141 -2.095908 7 Li dxx 52 2.028920 4 H s + 33 5.895391 2 H s 53 5.628549 4 H s + 98 -3.423400 6 Li s 95 2.847129 6 Li px + 97 2.657082 6 Li pz 124 -2.340804 7 Li px + 68 -2.299789 5 Li pz 88 -2.256026 5 Li dzz + 141 -2.264382 7 Li dxx 14 2.236250 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.254064D-01 - MO Center= -2.8D-01, -1.2D+00, -1.1D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.257850D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.787500 2 H s 53 -4.751766 4 H s - 95 3.059255 6 Li px 97 -3.032053 6 Li pz - 32 2.937891 2 H s 52 -2.543790 4 H s - 73 -2.328152 5 Li s 127 -2.288516 7 Li s - 69 2.147886 5 Li s 131 2.081093 7 Li s + 53 -5.407622 4 H s 33 5.118224 2 H s + 97 -3.162183 6 Li pz 95 2.946145 6 Li px + 52 -2.761455 4 H s 32 2.689049 2 H s + 131 2.357514 7 Li s 69 2.312673 5 Li s + 73 -2.287040 5 Li s 127 -2.209011 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.439507D-01 - MO Center= -6.1D-01, -1.1D+00, -5.7D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.444238D-01 + MO Center= -6.5D-01, -1.4D+00, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.161631 4 H s 26 -5.204013 1 Li dxz - 33 5.190100 2 H s 98 -4.054077 6 Li s - 68 -3.024643 5 Li pz 124 -2.901276 7 Li px - 52 2.563503 4 H s 88 -2.520817 5 Li dzz - 7 -2.468087 1 Li px 141 -2.449670 7 Li dxx + 53 -5.751433 4 H s 26 5.707644 1 Li dxz + 33 -5.645821 2 H s 98 4.420603 6 Li s + 68 3.051443 5 Li pz 124 2.915156 7 Li px + 9 2.586439 1 Li pz 88 2.536727 5 Li dzz + 7 2.516837 1 Li px 83 2.464973 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.592177D-01 - MO Center= 7.6D-01, 3.8D+00, 7.6D-01, r^2= 6.1D+00 + Vector 94 Occ=0.000000D+00 E= 4.616892D-01 + MO Center= 3.2D-01, 2.8D+00, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.315697 1 Li pz 32 1.318164 2 H s - 7 1.220195 1 Li px 52 -1.122683 4 H s - 33 0.935316 2 H s 13 0.812994 1 Li pz - 11 -0.798004 1 Li px 127 -0.654600 7 Li s - 131 -0.655581 7 Li s 73 0.602047 5 Li s + 52 -2.475680 4 H s 32 2.434557 2 H s + 9 -2.306411 1 Li pz 7 2.184965 1 Li px + 69 1.928929 5 Li s 127 -1.935108 7 Li s + 13 1.773202 1 Li pz 11 -1.742296 1 Li px + 33 1.681328 2 H s 53 -1.583057 4 H s - Vector 95 Occ=0.000000D+00 E= 4.698370D-01 - MO Center= -7.8D-01, -1.2D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.711641D-01 + MO Center= -4.8D-01, 1.1D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.120285 7 Li s 73 6.940385 5 Li s - 33 -5.460614 2 H s 127 5.299246 7 Li s - 32 -5.221199 2 H s 69 -4.983993 5 Li s - 52 4.926419 4 H s 53 4.779355 4 H s - 7 -4.101373 1 Li px 9 3.976923 1 Li pz + 73 7.128846 5 Li s 131 -7.062233 7 Li s + 33 -5.122947 2 H s 53 4.936281 4 H s + 69 -4.942629 5 Li s 127 4.921007 7 Li s + 52 4.652955 4 H s 32 -4.623359 2 H s + 9 3.764389 1 Li pz 7 -3.534221 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.876827D-01 - MO Center= -4.4D-01, -5.9D-01, -3.9D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.919675D-01 + MO Center= -6.0D-01, -1.4D+00, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.463691 1 Li dzz 24 3.301269 1 Li dxx - 9 2.655611 1 Li pz 97 2.640296 6 Li pz - 95 2.204025 6 Li px 7 2.028848 1 Li px - 117 -1.999451 6 Li dzz 6 -1.961136 1 Li s - 102 1.927430 6 Li s 112 -1.843629 6 Li dxx + 24 3.687095 1 Li dxx 29 3.685252 1 Li dzz + 7 2.952756 1 Li px 9 2.807015 1 Li pz + 95 2.774949 6 Li px 97 2.579381 6 Li pz + 102 2.347040 6 Li s 112 -2.282508 6 Li dxx + 117 -2.183290 6 Li dzz 114 -2.071727 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.063664D-01 - MO Center= 5.9D-01, 2.6D+00, 6.2D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961717D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.506043 6 Li s 53 -4.788843 4 H s - 33 -4.754456 2 H s 94 2.278692 6 Li s - 99 -1.793417 6 Li px 10 -1.741917 1 Li s - 101 -1.748181 6 Li pz 124 1.520445 7 Li px - 68 1.480385 5 Li pz 141 1.387821 7 Li dxx + 98 4.425518 6 Li s 33 -3.275061 2 H s + 53 -3.262447 4 H s 94 1.814177 6 Li s + 14 1.256138 1 Li s 99 -1.228005 6 Li px + 101 -1.211561 6 Li pz 6 1.080487 1 Li s + 102 -1.050104 6 Li s 68 0.994825 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.234493D-01 + MO Center= -3.7D-01, -1.4D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.825473 5 Li s 131 -3.809342 7 Li s + 124 2.529873 7 Li px 65 2.420365 5 Li s + 68 -2.428361 5 Li pz 141 2.422109 7 Li dxx + 88 -2.395658 5 Li dzz 123 -2.249936 7 Li s + 9 -2.101135 1 Li pz 7 2.057448 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.311835D-01 + MO Center= 3.2D-01, 9.0D-01, 3.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.319185 4 H s 33 7.220362 2 H s + 98 -5.587828 6 Li s 52 4.547276 4 H s + 32 4.403047 2 H s 112 -2.759449 6 Li dxx + 117 -2.762418 6 Li dzz 95 2.580408 6 Li px + 97 2.592623 6 Li pz 29 -2.271268 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.352391D-01 + MO Center= 5.2D-01, 2.6D+00, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.910626 6 Li s 33 4.970389 2 H s + 53 4.984090 4 H s 14 -4.209291 1 Li s + 52 3.421001 4 H s 32 3.343445 2 H s + 149 3.148826 8 H s 42 -2.955584 3 H s + 98 -2.792504 6 Li s 150 -2.521007 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.137948D-01 + MO Center= 1.9D-01, -1.3D+00, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.524360 4 H s 32 9.016080 2 H s + 97 -3.845395 6 Li pz 95 3.566889 6 Li px + 33 3.398890 2 H s 65 3.329976 5 Li s + 53 -3.264183 4 H s 123 -3.241835 7 Li s + 68 3.193977 5 Li pz 124 -2.895389 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.319570D-01 + MO Center= -6.3D-02, -1.4D+00, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.797229 2 H s 52 7.876032 4 H s + 94 -5.913470 6 Li s 124 -3.642100 7 Li px + 68 -3.424110 5 Li pz 33 3.311685 2 H s + 6 -3.242704 1 Li s 95 3.194876 6 Li px + 123 -2.984814 7 Li s 53 2.871119 4 H s + + Vector 103 Occ=0.000000D+00 E= 6.615802D-01 + MO Center= -4.5D-02, -1.4D+00, -8.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.832315 2 H py 58 -0.810852 4 H py + 113 0.435805 6 Li dxy 116 -0.436354 6 Li dyz + 142 -0.362841 7 Li dxy 87 0.344665 5 Li dyz + 28 -0.287293 1 Li dyz 52 0.286829 4 H s + 25 0.277725 1 Li dxy 136 0.151613 7 Li dxy + + Vector 104 Occ=0.000000D+00 E= 6.948268D-01 + MO Center= 1.3D-03, -1.4D+00, -6.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.845914 4 H py 38 0.827654 2 H py + 102 0.517213 6 Li s 53 -0.494502 4 H s + 87 -0.458954 5 Li dyz 98 0.452905 6 Li s + 142 -0.451387 7 Li dxy 96 -0.406600 6 Li py + 33 -0.389058 2 H s 116 0.381971 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.576939D-01 + MO Center= -4.3D-01, -1.4D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.271368 2 H s 52 -2.994805 4 H s + 9 -1.716128 1 Li pz 7 1.682576 1 Li px + 24 1.414894 1 Li dxx 29 -1.356570 1 Li dzz + 95 1.068418 6 Li px 33 1.020265 2 H s + 97 -0.960629 6 Li pz 39 -0.861029 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.023257D-01 + MO Center= 1.7D-01, -1.3D+00, 8.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.168727 2 H s 53 -1.050785 4 H s + 95 1.055203 6 Li px 97 -1.041780 6 Li pz + 32 1.032786 2 H s 117 1.032500 6 Li dzz + 112 -1.023844 6 Li dxx 52 -0.956506 4 H s + 65 -0.952829 5 Li s 123 0.857633 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.178722D-01 + MO Center= -2.3D-01, -1.2D+00, -2.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.420743 4 H s 32 2.363240 2 H s + 6 -2.165096 1 Li s 33 -1.770557 2 H s + 53 -1.713762 4 H s 102 -1.650610 6 Li s + 98 1.577049 6 Li s 14 1.406071 1 Li s + 7 -1.251271 1 Li px 9 -1.200569 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307212D-01 + MO Center= 7.8D-01, 4.4D+00, 7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.370249 6 Li s 98 -1.401636 6 Li s + 53 1.198879 4 H s 33 1.186548 2 H s + 131 -0.957044 7 Li s 73 -0.900442 5 Li s + 148 -0.744268 8 H s 41 -0.729918 3 H s + 42 0.673190 3 H s 47 0.642878 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.527300D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.846026 3 H px 49 -0.847131 3 H pz + 154 -0.846282 8 H px 156 0.847108 8 H pz + 33 0.321356 2 H s 53 -0.303713 4 H s + 32 0.276897 2 H s 52 -0.266242 4 H s + 95 0.158597 6 Li px 97 -0.158939 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.534164D-01 + MO Center= 8.1D-01, 4.5D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.177478 3 H py 155 -1.179625 8 H py + 102 -0.472356 6 Li s 94 -0.412188 6 Li s + 73 0.339778 5 Li s 131 0.339341 7 Li s + 32 0.287029 2 H s 52 0.284407 4 H s + 14 -0.214649 1 Li s 10 0.160533 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.767492D-01 + MO Center= -2.0D-01, -1.3D+00, -1.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.905193 7 Li s 65 1.825985 5 Li s + 127 1.130701 7 Li s 69 1.056923 5 Li s + 53 -1.043703 4 H s 33 -1.036427 2 H s + 98 -0.994895 6 Li s 94 -0.931747 6 Li s + 115 0.931165 6 Li dyy 144 -0.753368 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068067D+00 + MO Center= -6.8D-01, -1.5D+00, -5.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.962352 7 Li dyz 78 0.939412 5 Li dxy + 136 -0.895770 7 Li dxy 81 0.862751 5 Li dyz + 145 0.430242 7 Li dyz 84 -0.416621 5 Li dxy + 142 0.350179 7 Li dxy 87 -0.338085 5 Li dyz + 110 -0.313918 6 Li dyz 107 0.304799 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074021D+00 + MO Center= -6.2D-01, -1.5D+00, -7.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.024996 5 Li dxy 139 1.007894 7 Li dyz + 81 0.846622 5 Li dyz 136 0.819290 7 Li dxy + 102 0.732120 6 Li s 84 -0.475980 5 Li dxy + 145 -0.471872 7 Li dyz 87 -0.341176 5 Li dyz + 142 -0.329409 7 Li dxy 14 -0.316343 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080559D+00 + MO Center= -9.2D-01, -1.5D+00, -5.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.865883 1 Li s 138 -0.679141 7 Li dyy + 80 -0.621453 5 Li dyy 140 0.600430 7 Li dzz + 14 -0.589853 1 Li s 77 0.573510 5 Li dxx + 137 0.530329 7 Li dxz 73 0.526653 5 Li s + 53 0.493277 4 H s 79 0.454890 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084658D+00 + MO Center= -5.4D-01, -1.5D+00, -9.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.914457 5 Li s 131 -1.920981 7 Li s + 17 0.884203 1 Li pz 15 -0.869381 1 Li px + 33 -0.859450 2 H s 79 -0.741617 5 Li dxz + 137 0.701637 7 Li dxz 80 0.677792 5 Li dyy + 53 0.630324 4 H s 138 -0.631117 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.095960D+00 + MO Center= -3.8D-01, -1.5D+00, -7.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.020414 5 Li dxy 139 -0.936478 7 Li dyz + 81 -0.908147 5 Li dyz 136 0.836180 7 Li dxy + 84 -0.572161 5 Li dxy 145 0.525147 7 Li dyz + 87 0.437685 5 Li dyz 110 0.418099 6 Li dyz + 142 -0.395877 7 Li dxy 107 -0.372675 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098690D+00 + MO Center= -7.9D-01, -1.5D+00, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.012305 7 Li dxy 139 -0.955594 7 Li dyz + 81 0.938989 5 Li dyz 78 -0.866885 5 Li dxy + 145 0.507277 7 Li dyz 142 -0.488121 7 Li dxy + 84 0.457963 5 Li dxy 87 -0.455895 5 Li dyz + 107 -0.344995 6 Li dxy 110 -0.321876 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.112884D+00 + MO Center= -7.5D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.151809 1 Li s 14 -3.796013 1 Li s + 10 2.205345 1 Li s 27 -1.391402 1 Li dyy + 131 1.368128 7 Li s 123 -1.344102 7 Li s + 73 1.331437 5 Li s 65 -1.156767 5 Li s + 102 1.089738 6 Li s 79 -1.082291 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.121778D+00 + MO Center= 5.4D-01, -1.3D+00, 1.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.509092 6 Li s 53 -2.887501 4 H s + 65 2.659937 5 Li s 98 2.210320 6 Li s + 33 -1.961454 2 H s 123 1.949766 7 Li s + 102 -1.875046 6 Li s 52 -1.458652 4 H s + 115 -1.333621 6 Li dyy 6 -1.063236 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125118D+00 + MO Center= -2.7D-01, -1.4D+00, 1.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.897588 2 H s 123 -3.684479 7 Li s + 53 -3.460918 4 H s 65 3.254156 5 Li s + 32 2.402678 2 H s 52 -2.150406 4 H s + 127 -1.956315 7 Li s 69 1.927500 5 Li s + 95 1.372017 6 Li px 97 -1.269694 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138099D+00 + MO Center= 7.8D-01, -1.2D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.319667 6 Li dxy 110 1.274582 6 Li dyz + 113 -0.787566 6 Li dxy 116 -0.762830 6 Li dyz + 102 0.707297 6 Li s 131 -0.442960 7 Li s + 73 -0.434116 5 Li s 81 0.433080 5 Li dyz + 136 0.432190 7 Li dxy 142 -0.315317 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151143D+00 + MO Center= 7.0D-01, -1.3D+00, 6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.285594 6 Li dyz 107 1.246572 6 Li dxy + 113 -0.649082 6 Li dxy 116 0.648464 6 Li dyz + 81 -0.562368 5 Li dyz 136 0.538915 7 Li dxy + 87 0.401964 5 Li dyz 142 -0.387881 7 Li dxy + 22 0.270313 1 Li dyz 19 -0.132288 1 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.152497D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.377160 1 Li dxy 22 1.341287 1 Li dyz + 25 -0.818478 1 Li dxy 28 -0.801560 1 Li dyz + 14 -0.366484 1 Li s 102 0.365875 6 Li s + 116 -0.276178 6 Li dyz 20 -0.258379 1 Li dxz + 21 0.247322 1 Li dyy 96 0.214767 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.162815D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.878843 5 Li s 131 -1.764813 7 Li s + 69 -1.664221 5 Li s 127 1.626512 7 Li s + 123 1.374052 7 Li s 65 -1.319048 5 Li s + 13 -1.134960 1 Li pz 11 1.081293 1 Li px + 85 1.084075 5 Li dxz 7 1.064540 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171133D+00 + MO Center= 2.7D-01, -1.3D+00, 2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.970904 1 Li s 108 1.626528 6 Li dxz + 94 1.610267 6 Li s 14 -1.219764 1 Li s + 114 -1.127052 6 Li dxz 112 -0.909885 6 Li dxx + 117 -0.887293 6 Li dzz 21 -0.876693 1 Li dyy + 24 -0.769490 1 Li dxx 10 -0.745356 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186916D+00 + MO Center= -3.1D-01, -1.4D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.887432 6 Li s 6 -4.372908 1 Li s + 14 2.549895 1 Li s 102 -1.818386 6 Li s + 115 -1.788347 6 Li dyy 10 -1.686483 1 Li s + 27 1.641161 1 Li dyy 112 -1.378088 6 Li dxx + 117 -1.381680 6 Li dzz 98 1.296025 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.195003D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.415591 1 Li dyz 19 1.394920 1 Li dxy + 28 0.955566 1 Li dyz 25 -0.941651 1 Li dxy + 145 0.368988 7 Li dyz 84 -0.363515 5 Li dxy + 87 0.231639 5 Li dyz 142 -0.227273 7 Li dxy + 67 0.203630 5 Li py 125 -0.203777 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.259354D+00 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.068106 5 Li s 131 -1.929974 7 Li s + 17 1.197953 1 Li pz 15 -1.187273 1 Li px + 52 1.023433 4 H s 33 0.949386 2 H s + 18 -0.904669 1 Li dxx 23 0.908957 1 Li dzz + 32 -0.861853 2 H s 53 -0.777247 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304450D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.542952 5 Li s 123 6.437656 7 Li s + 14 4.272016 1 Li s 94 -3.051658 6 Li s + 131 -2.024474 7 Li s 73 -1.959290 5 Li s + 86 -1.853242 5 Li dyy 144 -1.808505 7 Li dyy + 26 1.718273 1 Li dxz 83 -1.692957 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343534D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.507277 3 H s 148 -6.506268 8 H s + 47 2.824173 3 H px 49 2.826383 3 H pz + 154 2.825567 8 H px 156 2.827795 8 H pz + 42 1.047565 3 H s 149 -1.052385 8 H s + 14 1.030026 1 Li s 102 -0.888813 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390857D+00 + MO Center= -3.7D-01, -1.4D+00, -6.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.141157 5 Li s 123 4.445049 7 Li s + 6 2.449317 1 Li s 98 -2.236040 6 Li s + 83 -2.155032 5 Li dxx 86 -1.978115 5 Li dyy + 88 -1.986410 5 Li dzz 146 -1.891864 7 Li dzz + 26 -1.748617 1 Li dxz 53 1.753466 4 H s + + Vector 132 Occ=0.000000D+00 E= 1.422679D+00 + MO Center= -4.0D-01, -1.4D+00, -7.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.988130 7 Li s 65 -10.863705 5 Li s + 141 -4.452311 7 Li dxx 146 -4.353256 7 Li dzz + 144 -4.104449 7 Li dyy 88 4.048120 5 Li dzz + 83 3.929090 5 Li dxx 86 3.702626 5 Li dyy + 33 2.452749 2 H s 135 -2.377688 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470765D+00 + MO Center= -5.0D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.527786 5 Li s 123 12.576055 7 Li s + 88 -5.423950 5 Li dzz 141 -5.061995 7 Li dxx + 83 -4.671596 5 Li dxx 86 -4.583328 5 Li dyy + 146 -4.351899 7 Li dzz 144 -4.276978 7 Li dyy + 6 4.081604 1 Li s 53 4.063396 4 H s + + Vector 134 Occ=0.000000D+00 E= 1.504052D+00 + MO Center= -3.8D-01, -1.4D+00, -1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.316771 7 Li s 65 10.942056 5 Li s + 141 4.175384 7 Li dxx 88 -4.034374 5 Li dzz + 146 3.794815 7 Li dzz 83 -3.655248 5 Li dxx + 144 3.624091 7 Li dyy 86 -3.506267 5 Li dyy + 138 2.124623 7 Li dyy 80 -2.044153 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529686D+00 + MO Center= 4.2D-01, -1.3D+00, 4.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.231292 6 Li s 6 10.943655 1 Li s + 112 -7.130737 6 Li dxx 117 -7.127969 6 Li dzz + 115 -6.462581 6 Li dyy 29 -3.953507 1 Li dzz + 24 -3.917734 1 Li dxx 27 -3.640930 1 Li dyy + 109 -3.637107 6 Li dyy 90 -3.488972 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.586053D+00 + MO Center= -5.7D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.814529 1 Li s 94 -10.547188 6 Li s + 24 -7.545346 1 Li dxx 29 -7.559110 1 Li dzz + 27 -6.384000 1 Li dyy 112 4.506135 6 Li dxx + 117 4.512080 6 Li dzz 21 -3.789430 1 Li dyy + 115 3.733571 6 Li dyy 2 -3.566052 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250441D+00 + MO Center= 8.4D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.022973 6 Li s 131 -1.457686 7 Li s + 148 -1.437211 8 H s 41 -1.423308 3 H s + 73 -1.397820 5 Li s 33 1.184711 2 H s + 53 1.169261 4 H s 147 1.126215 8 H s + 40 1.120037 3 H s 42 1.043403 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368501D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711112 3 H s 148 -3.699898 8 H s + 102 2.079236 6 Li s 42 -1.972497 3 H s + 149 1.969693 8 H s 14 -1.640252 1 Li s + 150 -1.366849 8 H s 43 1.334544 3 H s + 40 -1.101912 3 H s 147 1.095115 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.420753D+00 + MO Center= 1.8D-01, -1.4D+00, -2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.315915 4 H s 32 4.561355 2 H s + 51 -2.386852 4 H s 31 -2.035528 2 H s + 68 -1.759400 5 Li pz 124 -1.510351 7 Li px + 97 1.446034 6 Li pz 53 1.411514 4 H s + 117 -1.355720 6 Li dzz 33 1.295625 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.437738D+00 + MO Center= -1.8D-01, -1.4D+00, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.375534 2 H s 52 -4.479314 4 H s + 31 -2.348970 2 H s 51 1.971430 4 H s + 95 1.768174 6 Li px 33 1.613593 2 H s + 124 -1.598347 7 Li px 97 -1.547672 6 Li pz + 68 1.314069 5 Li pz 30 1.276859 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236180D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.960855 6 Li s 41 -0.561062 3 H s + 148 -0.548023 8 H s 44 -0.515648 3 H px + 46 -0.516020 3 H pz 151 0.517553 8 H px + 153 0.517946 8 H pz 98 -0.439293 6 Li s + 131 -0.438413 7 Li s 73 -0.423555 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544190D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.749967 7 Li s 73 0.738457 5 Li s + 44 0.592431 3 H px 46 -0.592493 3 H pz + 151 0.588002 8 H px 153 -0.587998 8 H pz + 47 -0.284934 3 H px 49 0.285012 3 H pz + 154 -0.281408 8 H px 156 0.281419 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564718D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.404699 6 Li s 33 -1.149769 2 H s + 53 -1.133049 4 H s 45 -0.826533 3 H py + 152 -0.830164 8 H py 48 0.407277 3 H py + 155 0.406715 8 H py 14 0.345293 1 Li s + 99 -0.343305 6 Li px 101 -0.340764 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696218D+00 + MO Center= 1.1D-03, -1.4D+00, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876618 2 H py 55 -0.876930 4 H py + 38 -0.551529 2 H py 58 0.550400 4 H py + 116 0.133363 6 Li dyz 113 -0.131223 6 Li dxy + 87 -0.101815 5 Li dyz 142 0.101379 7 Li dxy + 28 0.076648 1 Li dyz 34 -0.076990 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.720310D+00 + MO Center= -6.0D-04, -1.4D+00, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880905 2 H py 55 0.879597 4 H py + 38 -0.570000 2 H py 58 -0.567783 4 H py + 96 0.149539 6 Li py 53 0.142712 4 H s + 98 -0.142709 6 Li s 87 0.133836 5 Li dyz + 142 0.133240 7 Li dxy 33 0.106213 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.818689D+00 + MO Center= 1.5D-01, -1.4D+00, -2.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.468227 1 Li s 54 -0.910691 4 H px + 36 -0.742012 2 H pz 57 0.683131 4 H px + 7 0.640466 1 Li px 52 -0.617940 4 H s + 10 -0.600150 1 Li s 39 0.557053 2 H pz + 9 0.509275 1 Li pz 102 0.476758 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831877D+00 + MO Center= -2.0D-01, -1.4D+00, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.969729 2 H pz 131 0.955645 7 Li s + 73 -0.936962 5 Li s 54 -0.819661 4 H px + 32 0.762212 2 H s 39 -0.736683 2 H pz + 52 -0.693057 4 H s 9 -0.683292 1 Li pz + 57 0.621156 4 H px 7 0.568134 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.848039D+00 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.643948 8 H px 153 0.644337 8 H pz + 44 0.639986 3 H px 46 -0.640332 3 H pz + 47 -0.465242 3 H px 49 0.465489 3 H pz + 154 0.466958 8 H px 156 -0.467250 8 H pz + 73 0.070390 5 Li s 33 -0.067310 2 H s + + Vector 149 Occ=0.000000D+00 E= 3.848787D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.900749 3 H py 152 -0.896119 8 H py + 48 -0.655271 3 H py 155 0.651049 8 H py + 102 0.210881 6 Li s 131 -0.151569 7 Li s + 73 -0.144404 5 Li s 151 0.097690 8 H px + 44 -0.094721 3 H px 153 0.091870 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.989956D+00 + MO Center= 4.6D-01, -1.4D+00, -5.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.460508 5 Li s 56 -1.081521 4 H pz + 59 0.980620 4 H pz 123 -0.854270 7 Li s + 34 0.699898 2 H px 94 -0.668943 6 Li s + 37 -0.638274 2 H px 86 -0.435186 5 Li dyy + 131 0.436279 7 Li s 73 -0.410926 5 Li s + + Vector 151 Occ=0.000000D+00 E= 3.999806D+00 + MO Center= -4.3D-01, -1.4D+00, 5.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.786744 6 Li s 123 -1.528122 7 Li s + 34 1.003390 2 H px 65 -0.967524 5 Li s + 37 -0.919925 2 H px 115 -0.774695 6 Li dyy + 117 -0.632499 6 Li dzz 6 0.579753 1 Li s + 56 0.578165 4 H pz 112 -0.554874 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302195D+00 + MO Center= -3.4D-01, -1.4D+00, -2.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.017917 7 Li s 94 2.985083 6 Li s + 65 2.938886 5 Li s 6 -1.389605 1 Li s + 33 -0.989776 2 H s 53 -0.960548 4 H s + 118 -0.924445 7 Li s 60 -0.896696 5 Li s + 89 -0.850711 6 Li s 32 -0.731953 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319848D+00 + MO Center= -6.8D-01, -1.5D+00, -7.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.246124 5 Li s 123 -3.200890 7 Li s + 60 -1.148944 5 Li s 118 1.135680 7 Li s + 61 0.929379 5 Li s 119 -0.920016 7 Li s + 73 0.863146 5 Li s 131 -0.856208 7 Li s + 86 -0.809468 5 Li dyy 83 -0.804434 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.360214D+00 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.339793 1 Li s 65 1.403420 5 Li s + 123 1.353356 7 Li s 1 -1.281391 1 Li s + 2 1.068301 1 Li s 102 -1.016517 6 Li s + 27 -0.837240 1 Li dyy 98 0.820936 6 Li s + 18 -0.768512 1 Li dxx 23 -0.770130 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420964D+00 + MO Center= 1.9D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.761213 6 Li s 6 2.503437 1 Li s + 89 -1.235485 6 Li s 90 1.107112 6 Li s + 1 -0.827299 1 Li s 106 -0.735717 6 Li dxx + 111 -0.731344 6 Li dzz 102 0.690824 6 Li s + 115 -0.655798 6 Li dyy 27 -0.652150 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.038225D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.636893 3 H s 148 -1.638799 8 H s + 47 0.929529 3 H px 49 0.930265 3 H pz + 154 0.928794 8 H px 156 0.929518 8 H pz + 44 -0.817143 3 H px 46 -0.817794 3 H pz + 151 -0.816269 8 H px 153 -0.816907 8 H pz alpha - beta orbital overlaps @@ -228169,77 +354205,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.884 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.755 0.895 0.726 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.759 0.896 0.990 0.960 0.944 0.889 0.845 0.815 0.770 + overlap 0.965 0.727 0.896 0.990 0.922 0.896 0.891 0.772 0.740 0.552 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 26 29 32 - overlap 0.686 0.680 0.631 0.711 0.651 0.970 0.579 0.439 0.783 0.616 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.692 0.726 0.566 0.725 0.812 0.971 0.922 0.588 0.652 0.604 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.901 0.723 0.934 0.625 0.847 0.837 0.790 0.890 0.858 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.628 0.890 0.752 0.753 0.702 0.715 0.795 0.745 0.735 0.948 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.895 0.945 0.908 0.888 0.885 0.905 0.839 0.821 0.947 0.650 + beta 41 42 44 43 46 47 45 48 49 50 + overlap 0.896 0.924 0.940 0.917 0.717 0.668 0.978 0.724 0.834 0.681 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.711 0.901 0.915 0.861 0.904 0.946 0.916 0.709 0.973 0.721 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.707 0.961 0.976 0.949 0.989 0.962 0.733 0.975 0.961 0.710 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.967 0.957 0.970 0.954 0.982 0.994 0.995 0.951 0.948 + overlap 0.957 0.945 0.960 0.967 0.967 0.989 0.993 0.995 0.936 0.931 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.838 0.830 0.994 0.960 0.951 0.904 0.952 0.952 0.912 + overlap 0.986 0.853 0.842 0.996 0.993 0.946 0.955 0.978 0.950 0.906 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.654 0.685 0.918 0.811 0.745 0.898 0.980 0.680 0.807 0.883 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.809 0.769 0.916 0.939 0.689 0.868 0.984 0.840 0.988 0.878 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.907 0.969 0.996 0.995 0.991 0.992 0.996 0.903 0.903 + overlap 0.994 0.884 0.919 0.988 0.988 0.927 0.927 0.838 0.983 0.825 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.951 0.953 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.987 0.989 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.958 0.867 0.874 0.887 0.652 0.844 0.905 0.810 0.887 + overlap 0.995 0.969 0.880 0.880 0.900 0.657 0.877 0.938 0.869 0.891 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.740 0.753 0.822 0.956 0.956 0.775 0.997 0.997 0.981 1.000 + overlap 0.771 0.770 0.857 0.967 0.996 0.781 0.998 0.998 0.970 0.988 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.932 0.883 0.943 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.938 0.932 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -228254,13 +354290,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60773991 y = -2.00461314 z = -0.61089277 + x = -0.57275539 y = -2.00200147 z = -0.57270056 moments of inertia (a.u.) ------------------ - 620.236876488836 -86.529742857714 216.622675855870 - -86.529742857714 723.838653926284 -85.691879829708 - 216.622675855870 -85.691879829708 614.108384441772 + 621.933031825332 -61.729600891658 209.935525530310 + -61.729600891658 733.553192030181 -60.405081724487 + 209.935525530310 -60.405081724487 610.737372025600 Multipole analysis of the density --------------------------------- @@ -228269,20 +354305,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.307099 4.956460 1.812582 -6.461943 - 1 0 1 0 -2.116605 11.164425 7.244185 -20.525214 - 1 0 0 1 0.182382 4.829202 1.843518 -6.490337 + 1 1 0 0 0.339102 4.791147 1.636127 -6.088172 + 1 0 1 0 -2.512204 10.560401 7.424706 -20.497311 + 1 0 0 1 0.362406 4.793505 1.651197 -6.082296 - 2 2 0 0 3.608640 -95.202032 -68.408581 167.219253 - 2 1 1 0 0.232827 -41.556129 -29.248223 71.037179 - 2 1 0 1 -18.011657 36.142854 34.545655 -88.700166 - 2 0 2 0 -11.134904 -142.850037 -121.450747 253.165880 - 2 0 1 1 0.636345 -41.078152 -29.348523 71.063020 - 2 0 0 2 4.630349 -95.884305 -69.821742 170.336396 + 2 2 0 0 3.959113 -94.871179 -68.228671 167.058964 + 2 1 1 0 -0.426554 -34.027112 -24.101277 57.701835 + 2 1 0 1 -17.746701 35.164089 34.233667 -87.144457 + 2 0 2 0 -9.841408 -140.890861 -125.045889 256.095342 + 2 0 1 1 -0.596504 -33.951859 -24.110247 57.465602 + 2 0 0 2 4.839631 -97.126291 -70.063523 172.029445 Line search: - step= 1.00 grad=-2.7D-06 hess= 1.7D-06 energy= -29.708978 mode=accept - new step= 1.00 predicted energy= -29.708978 + step= 1.00 grad=-5.5D-06 hess= 2.8D-06 energy= -29.708934 mode=accept + new step= 1.00 predicted energy= -29.708934 -------- Step 53 @@ -228296,14 +354332,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13545881 -1.83544489 -1.10894811 - 2 h 1.0000 -1.14776819 -1.26543211 1.06995479 - 3 h 1.0000 0.63733446 4.39720815 0.65346667 - 4 h 1.0000 1.04835946 -1.24510888 -1.19175120 - 5 li 3.0000 1.61749435 -1.59628950 -3.12144906 - 6 li 3.0000 0.87856537 -0.74950700 0.85946636 - 7 li 3.0000 -3.08273069 -1.60459283 1.63918174 - 8 h 1.0000 1.20895055 4.60935917 1.22903829 + 1 li 3.0000 -1.14239166 -1.56079889 -1.13796569 + 2 h 1.0000 -1.11013336 -1.38291371 1.10296340 + 3 h 1.0000 0.53024327 4.55766984 0.54744652 + 4 h 1.0000 1.11086261 -1.36530615 -1.13233666 + 5 li 3.0000 1.60522760 -1.49603209 -3.11600004 + 6 li 3.0000 0.98234653 -1.20978637 0.97420109 + 7 li 3.0000 -3.06841688 -1.51183411 1.65597852 + 8 h 1.0000 1.11700839 4.67919358 1.13467233 Atomic Mass ----------- @@ -228312,13 +354348,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5617335641 + Effective nuclear repulsion energy (a.u.) 15.5172813282 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4619426948 -20.5252141085 -6.4903369719 + -6.0881723899 -20.4973112994 -6.0822961783 NWChem DFT Module @@ -228338,7 +354374,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708978204749 + Total DFT energy = -29.708934384221 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -228356,26 +354452,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.145706 -3.468488 -2.095608 -0.000099 0.000024 0.000133 - 2 h -2.168967 -2.391320 2.021921 0.000024 -0.000102 -0.000037 - 3 h 1.204387 8.309519 1.234873 0.000082 -0.000052 0.000080 - 4 h 1.981112 -2.352915 -2.252083 0.000040 0.000079 -0.000070 - 5 li 3.056621 -3.016550 -5.898683 0.000053 -0.000040 -0.000066 - 6 li 1.660248 -1.416363 1.624156 -0.000099 -0.000026 0.000096 - 7 li -5.825516 -3.032241 3.097604 0.000078 0.000057 -0.000057 - 8 h 2.284585 8.710426 2.322546 -0.000079 0.000059 -0.000078 + 1 li -2.158807 -2.949482 -2.150443 -0.000037 0.000014 0.000140 + 2 h -2.097848 -2.613328 2.084299 0.000034 -0.000005 -0.000166 + 3 h 1.002014 8.612747 1.034524 -0.000114 -0.000040 -0.000111 + 4 h 2.099226 -2.580055 -2.139806 0.000123 0.000063 -0.000072 + 5 li 3.033440 -2.827091 -5.888386 -0.000049 -0.000034 -0.000104 + 6 li 1.856366 -2.286165 1.840973 -0.000226 -0.000071 0.000248 + 7 li -5.798467 -2.856952 3.129346 0.000161 0.000014 -0.000040 + 8 h 2.110840 8.842394 2.144220 0.000108 0.000059 0.000105 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.01 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.28 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 53 -29.70897820 -9.5D-07 0.00013 0.00007 0.01038 0.02681 3352.3 +@ 53 -29.70893438 -2.7D-06 0.00025 0.00011 0.01091 0.02997 243.7 ok ok @@ -228410,9 +354506,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -228436,7 +354532,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -228448,1954 +354544,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3282.6 - Time prior to 1st pass: 3282.6 + Time after variat. SCF: 243.9 + Time prior to 1st pass: 243.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089785663 -4.53D+01 2.30D-05 2.49D-07 3286.1 - 6.43D-06 2.52D-07 - d= 0,ls=0.0,diis 2 -29.7089781210 4.45D-07 5.74D-05 2.49D-07 3289.5 - 5.05D-06 9.67D-08 - d= 0,ls=0.0,diis 3 -29.7089752909 2.83D-06 4.22D-05 1.16D-06 3293.0 - 3.46D-06 3.76D-07 - d= 0,ls=0.0,diis 4 -29.7089788218 -3.53D-06 3.24D-06 6.11D-09 3296.4 - 6.46D-07 3.43D-09 - d= 0,ls=0.0,diis 5 -29.7089788366 -1.48D-08 7.61D-07 2.95D-10 3299.8 - 1.72D-07 1.31D-10 + d= 0,ls=0.0,diis 1 -29.7089368994 -4.52D+01 4.92D-05 1.26D-06 244.2 + 2.36D-05 1.29D-06 + d= 0,ls=0.0,diis 2 -29.7089379755 -1.08D-06 4.14D-05 2.59D-07 244.4 + 6.96D-06 2.03D-07 + d= 0,ls=0.0,diis 3 -29.7089378681 1.07D-07 3.90D-05 1.79D-07 244.6 + 3.27D-06 8.11D-08 + d= 0,ls=0.0,diis 4 -29.7089369058 9.62D-07 2.61D-05 4.82D-07 244.8 + 2.41D-06 1.60D-07 + d= 0,ls=0.0,diis 5 -29.7089383534 -1.45D-06 2.63D-06 2.56D-09 245.0 + 5.16D-07 9.72D-10 + d= 0,ls=0.0,diis 6 -29.7089383580 -4.61D-09 2.29D-06 8.22D-10 245.2 + 3.55D-07 3.48D-10 - Total DFT energy = -29.708978836602 - One electron energy = -69.931225721757 - Coulomb energy = 30.489793930990 - Exchange-Corr. energy = -5.830057320466 - Nuclear repulsion energy = 15.562510274630 + Total DFT energy = -29.708938358017 + One electron energy = -69.841980048311 + Coulomb energy = 30.449907588256 + Exchange-Corr. energy = -5.830106078360 + Nuclear repulsion energy = 15.513240180397 - Numeric. integr. density = 14.999999442847 + Numeric. integr. density = 15.000000420842 - Total iterative time = 17.2s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782345D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781915D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434803 5 Li s + 118 0.587463 7 Li s 119 0.434922 7 Li s + 123 0.087316 7 Li s 131 -0.062142 7 Li s + 33 0.052133 2 H s 141 -0.043918 7 Li dxx + 146 -0.038978 7 Li dzz 144 -0.036574 7 Li dyy + 98 -0.027966 6 Li s 32 0.026255 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780879D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781431D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587474 7 Li s 119 0.434972 7 Li s + 60 0.587462 5 Li s 61 0.434982 5 Li s + 65 0.087113 5 Li s 73 -0.061342 5 Li s + 53 0.050795 4 H s 88 -0.043961 5 Li dzz + 83 -0.038788 5 Li dxx 86 -0.036401 5 Li dyy + 98 -0.027661 6 Li s 52 0.026236 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772241D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772389D+00 + MO Center= 9.8D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434263 6 Li s + 89 0.587490 6 Li s 90 0.434227 6 Li s + 94 0.074426 6 Li s 33 0.046647 2 H s + 53 0.045578 4 H s 112 -0.045043 6 Li dxx + 117 -0.045011 6 Li dzz 115 -0.037097 6 Li dyy + 102 -0.033566 6 Li s 32 0.025067 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751894D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751812D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429682 1 Li s + 1 0.588282 1 Li s 2 0.429694 1 Li s + 6 0.117844 1 Li s 24 -0.053952 1 Li dxx + 29 -0.054116 1 Li dzz 27 -0.045356 1 Li dyy + 14 -0.036070 1 Li s 98 -0.026377 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.417709D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365973D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246376 3 H s 148 0.247060 8 H s - 102 0.214204 6 Li s 42 0.200310 3 H s - 40 0.182433 3 H s 147 0.181770 8 H s - 149 0.178310 8 H s + 41 0.247038 3 H s 148 0.247491 8 H s + 42 0.192819 3 H s 40 0.182234 3 H s + 147 0.181886 8 H s 149 0.182405 8 H s + 102 0.147054 6 Li s 73 -0.069174 5 Li s + 131 -0.067708 7 Li s 98 0.055668 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918729D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.920275D-01 + MO Center= -1.1D-01, -1.4D+00, -2.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314660 2 H s 52 0.310505 4 H s - 94 0.234524 6 Li s 6 0.188818 1 Li s - 31 0.165860 2 H s 51 0.166388 4 H s + 32 0.319567 2 H s 52 0.304210 4 H s + 94 0.232095 6 Li s 6 0.189483 1 Li s + 31 0.170586 2 H s 51 0.161882 4 H s + 102 -0.121614 6 Li s 30 0.116970 2 H s + 50 0.111214 4 H s 123 0.097820 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.652182D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.653503D-01 + MO Center= -2.9D-02, -1.4D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330433 2 H s 52 -0.326537 4 H s - 31 0.186323 2 H s 51 -0.185707 4 H s - 131 -0.158585 7 Li s 73 0.152627 5 Li s + 52 -0.333592 4 H s 32 0.319599 2 H s + 51 -0.189742 4 H s 31 0.182539 2 H s + 73 0.159565 5 Li s 131 -0.159609 7 Li s + 65 -0.147270 5 Li s 123 0.143343 7 Li s + 50 -0.124818 4 H s 30 0.119823 2 H s - Vector 8 Occ=1.000000D+00 E=-1.612290D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.612949D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.285450 6 Li s 10 0.259945 1 Li s - 123 0.230657 7 Li s 65 0.229039 5 Li s - 6 0.227169 1 Li s 69 0.218728 5 Li s - 127 0.214324 7 Li s 98 -0.165878 6 Li s + 102 0.279931 6 Li s 10 -0.254425 1 Li s + 123 -0.231719 7 Li s 65 -0.229867 5 Li s + 6 -0.226635 1 Li s 127 -0.220342 7 Li s + 69 -0.214689 5 Li s 98 0.160519 6 Li s + 7 0.156314 1 Li px 9 0.154033 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471286D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471476D-01 + MO Center= -1.4D+00, -1.6D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.330695 5 Li s 123 -0.304577 7 Li s - 73 0.302536 5 Li s 131 -0.290557 7 Li s - 69 0.237245 5 Li s 127 -0.201490 7 Li s - 68 -0.175799 5 Li pz 124 0.167419 7 Li px - 53 -0.161738 4 H s 13 -0.152980 1 Li pz + 123 -0.324690 7 Li s 65 0.312602 5 Li s + 131 -0.299538 7 Li s 73 0.289253 5 Li s + 127 -0.228361 7 Li s 69 0.212819 5 Li s + 124 0.181144 7 Li px 68 -0.175157 5 Li pz + 33 0.163178 2 H s 53 -0.155358 4 H s - Vector 10 Occ=0.000000D+00 E=-1.322289D-01 - MO Center= 1.6D-01, -1.2D+00, 2.6D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325713D-01 + MO Center= 3.2D-01, -1.4D+00, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.196750 1 Li s 102 -0.543225 6 Li s - 98 -0.533651 6 Li s 131 -0.425518 7 Li s - 73 -0.411023 5 Li s 127 -0.395741 7 Li s - 10 0.383336 1 Li s 69 -0.372795 5 Li s - 6 0.263880 1 Li s 94 -0.242833 6 Li s + 14 1.211384 1 Li s 102 -0.594721 6 Li s + 98 -0.559493 6 Li s 73 -0.402058 5 Li s + 131 -0.398621 7 Li s 10 0.395492 1 Li s + 69 -0.384089 5 Li s 127 -0.380694 7 Li s + 6 0.255463 1 Li s 94 -0.224199 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208741D-01 - MO Center= -2.5D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207447D-01 + MO Center= -3.5D-01, -1.9D+00, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.583981 6 Li s 102 0.336896 6 Li s - 53 -0.307778 4 H s 33 -0.285108 2 H s - 100 -0.255551 6 Li py 73 -0.246964 5 Li s - 131 -0.243080 7 Li s 14 0.179877 1 Li s - 43 -0.176552 3 H s 8 -0.168654 1 Li py + 98 0.516169 6 Li s 14 0.371846 1 Li s + 73 -0.305358 5 Li s 33 -0.299572 2 H s + 53 -0.299474 4 H s 131 -0.287741 7 Li s + 100 -0.262878 6 Li py 102 0.255256 6 Li s + 129 -0.161599 7 Li py 8 -0.159084 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.169736D-01 - MO Center= 3.2D-01, -7.0D-01, 4.0D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177580D-01 + MO Center= 5.1D-01, -1.0D+00, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.365187 6 Li s 131 -0.575309 7 Li s - 73 -0.456425 5 Li s 98 0.388968 6 Li s - 94 0.304912 6 Li s 10 0.261455 1 Li s - 53 -0.245113 4 H s 99 0.225247 6 Li px - 33 -0.213680 2 H s 101 0.196881 6 Li pz + 102 1.471420 6 Li s 73 -0.579410 5 Li s + 131 -0.500940 7 Li s 98 0.451207 6 Li s + 94 0.251420 6 Li s 33 -0.247712 2 H s + 14 -0.232307 1 Li s 101 0.215049 6 Li pz + 10 0.211810 1 Li s 53 -0.205472 4 H s - Vector 13 Occ=0.000000D+00 E=-1.139331D-01 - MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.140107D-01 + MO Center= 2.4D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.619246 7 Li s 73 1.597259 5 Li s - 17 0.699173 1 Li pz 15 -0.683994 1 Li px - 33 0.414593 2 H s 53 -0.379333 4 H s - 70 0.339464 5 Li px 101 -0.331488 6 Li pz - 130 -0.332073 7 Li pz 99 0.309822 6 Li px + 131 -1.632968 7 Li s 73 1.594622 5 Li s + 17 0.679288 1 Li pz 15 -0.675486 1 Li px + 53 -0.419968 4 H s 33 0.390866 2 H s + 130 -0.349489 7 Li pz 70 0.344664 5 Li px + 99 0.326543 6 Li px 101 -0.314296 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.835245D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.839147D-02 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.400524 5 Li py 129 -0.396017 7 Li py - 131 -0.299058 7 Li s 73 0.280689 5 Li s - 67 0.197273 5 Li py 125 -0.196551 7 Li py - 75 0.195335 5 Li py 133 -0.190801 7 Li py + 71 0.423406 5 Li py 129 -0.423452 7 Li py + 73 0.279792 5 Li s 131 -0.280830 7 Li s + 133 -0.215992 7 Li py 75 0.211482 5 Li py + 67 0.208546 5 Li py 125 -0.208623 7 Li py + 15 -0.103110 1 Li px 17 0.101810 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.550181D-02 - MO Center= 3.4D-01, -5.3D-01, 2.4D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.645337D-02 + MO Center= 7.6D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.017094 4 H s 14 0.987639 1 Li s - 33 -0.974797 2 H s 10 -0.724843 1 Li s - 43 0.667499 3 H s 100 -0.627444 6 Li py - 150 -0.580407 8 H s 98 0.548146 6 Li s - 99 -0.498562 6 Li px 101 -0.493765 6 Li pz + 14 1.944085 1 Li s 102 -1.849201 6 Li s + 100 -0.912099 6 Li py 98 0.845570 6 Li s + 33 -0.700762 2 H s 53 -0.698167 4 H s + 104 -0.653170 6 Li py 43 0.541112 3 H s + 150 -0.499132 8 H s 10 -0.481482 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.366974D-02 - MO Center= 6.7D-01, -7.3D-01, 6.3D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.394951D-02 + MO Center= 3.4D-01, -9.0D-01, 3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.650144 1 Li s 98 1.177456 6 Li s - 131 -0.994104 7 Li s 73 -0.950116 5 Li s - 102 -0.914345 6 Li s 100 -0.892775 6 Li py - 104 -0.651000 6 Li py 16 0.550325 1 Li py - 12 0.466406 1 Li py 10 -0.463780 1 Li s + 14 1.757829 1 Li s 73 -1.126946 5 Li s + 131 -1.130748 7 Li s 33 0.570099 2 H s + 53 0.530330 4 H s 128 -0.486117 7 Li px + 72 -0.469079 5 Li pz 132 -0.397253 7 Li px + 76 -0.390344 5 Li pz 70 -0.333719 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.875852D-02 - MO Center= 4.9D-01, -7.7D-01, 8.8D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.839765D-02 + MO Center= 8.1D-01, -1.2D+00, 7.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.575158 5 Li s 131 -2.061957 7 Li s - 33 -1.725917 2 H s 53 1.679673 4 H s - 15 -1.188275 1 Li px 14 -1.150316 1 Li s - 17 0.816714 1 Li pz 101 0.759530 6 Li pz - 103 -0.745244 6 Li px 105 0.686208 6 Li pz + 73 2.400417 5 Li s 131 -2.295437 7 Li s + 33 -1.785404 2 H s 53 1.784455 4 H s + 15 -1.116940 1 Li px 17 1.112602 1 Li pz + 101 0.741236 6 Li pz 99 -0.719262 6 Li px + 105 0.632678 6 Li pz 103 -0.611486 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.822503D-02 - MO Center= -2.7D-01, -7.2D-01, -7.2D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.673152D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.214311 1 Li s 102 -2.830757 6 Li s - 131 -2.328411 7 Li s 17 1.376703 1 Li pz - 73 -1.177406 5 Li s 10 -0.948770 1 Li s - 15 0.908579 1 Li px 43 0.695936 3 H s - 150 -0.637440 8 H s 69 -0.621511 5 Li s + 14 8.292725 1 Li s 102 -4.420151 6 Li s + 15 1.425171 1 Li px 17 1.373443 1 Li pz + 73 -1.280155 5 Li s 131 -1.155680 7 Li s + 10 -1.035404 1 Li s 127 -0.704462 7 Li s + 69 -0.692307 5 Li s 103 0.504016 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.197707D-02 - MO Center= 2.5D-01, 3.7D-01, 2.8D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.166333D-02 + MO Center= -3.0D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.283018 6 Li s 73 -1.618331 5 Li s - 131 -1.608484 7 Li s 98 -1.244125 6 Li s - 76 -0.523468 5 Li pz 132 -0.521844 7 Li px - 150 0.498036 8 H s 53 0.455356 4 H s - 14 0.447019 1 Li s 33 0.445349 2 H s + 102 3.692355 6 Li s 73 -1.613746 5 Li s + 131 -1.535985 7 Li s 98 -0.968091 6 Li s + 103 -0.521197 6 Li px 105 -0.504465 6 Li pz + 12 -0.498121 1 Li py 133 0.499507 7 Li py + 75 0.491327 5 Li py 33 0.404134 2 H s - Vector 20 Occ=0.000000D+00 E=-7.083639D-02 - MO Center= -1.1D+00, -1.8D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.942209D-02 + MO Center= -1.0D+00, -1.6D+00, -9.2D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.759590 6 Li s 73 -2.246457 5 Li s - 131 -1.760417 7 Li s 10 -1.065339 1 Li s - 69 0.927887 5 Li s 150 -0.918352 8 H s - 43 0.882048 3 H s 98 0.832175 6 Li s - 127 0.826874 7 Li s 105 -0.782074 6 Li pz + 14 4.094232 1 Li s 131 -3.322200 7 Li s + 73 -3.256024 5 Li s 102 2.737539 6 Li s + 10 -1.131571 1 Li s 15 0.855779 1 Li px + 17 0.849250 1 Li pz 33 -0.823069 2 H s + 53 -0.808359 4 H s 76 -0.563989 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.917297D-02 - MO Center= 1.4D-01, -1.5D+00, 8.9D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.819128D-02 + MO Center= 6.8D-01, -9.7D-01, 1.4D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.662877 1 Li s 131 -2.443641 7 Li s - 73 -2.239395 5 Li s 98 -0.896844 6 Li s - 17 0.871723 1 Li pz 15 0.803670 1 Li px - 102 0.680712 6 Li s 12 0.583181 1 Li py - 75 -0.576146 5 Li py 133 -0.575316 7 Li py + 14 3.306808 1 Li s 102 -3.009988 6 Li s + 10 -1.376548 1 Li s 131 -1.370344 7 Li s + 98 1.280795 6 Li s 127 0.893114 7 Li s + 150 -0.873031 8 H s 43 0.866967 3 H s + 69 0.739619 5 Li s 33 -0.645721 2 H s - Vector 22 Occ=0.000000D+00 E=-6.671434D-02 - MO Center= -2.4D+00, -2.1D+00, -2.0D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.674549D-02 + MO Center= -1.9D+00, -1.4D+00, -2.6D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.693691 7 Li s 73 6.434901 5 Li s - 17 2.043709 1 Li pz 15 -1.966270 1 Li px - 134 1.038317 7 Li pz 74 -1.006211 5 Li px - 127 0.984830 7 Li s 69 -0.928814 5 Li s - 132 -0.506207 7 Li px 33 -0.482105 2 H s + 73 7.136936 5 Li s 131 -7.081293 7 Li s + 15 -2.173014 1 Li px 17 2.140804 1 Li pz + 74 -1.122220 5 Li px 134 1.113346 7 Li pz + 69 -0.995995 5 Li s 127 0.878883 7 Li s + 132 -0.605784 7 Li px 76 0.581758 5 Li pz - Vector 23 Occ=0.000000D+00 E=-6.392098D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419961D-02 + MO Center= -1.3D+00, -8.9D-01, -1.3D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.268755 1 Li py 98 -1.265899 6 Li s - 133 -0.903007 7 Li py 75 -0.880629 5 Li py - 53 0.808890 4 H s 33 0.801472 2 H s - 14 -0.749561 1 Li s 15 -0.733799 1 Li px - 17 -0.656169 1 Li pz 102 0.567567 6 Li s + 14 2.604835 1 Li s 102 -2.476654 6 Li s + 16 2.458050 1 Li py 98 -2.062569 6 Li s + 33 1.020148 2 H s 53 1.011507 4 H s + 75 -0.931602 5 Li py 133 -0.920889 7 Li py + 43 0.693470 3 H s 99 0.660506 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.177483D-02 - MO Center= -3.2D-01, -1.5D+00, -7.0D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.183077D-02 + MO Center= -6.3D-01, -1.4D+00, -3.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.785506 7 Li s 73 5.330600 5 Li s - 17 1.748042 1 Li pz 105 1.551277 6 Li pz - 103 -1.487627 6 Li px 15 -1.461697 1 Li px - 132 -1.268270 7 Li px 76 1.108646 5 Li pz - 11 1.077970 1 Li px 13 -1.018031 1 Li pz + 73 6.244054 5 Li s 131 -6.213996 7 Li s + 15 -1.958334 1 Li px 17 1.857326 1 Li pz + 103 -1.509440 6 Li px 105 1.514572 6 Li pz + 76 1.328148 5 Li pz 132 -1.303970 7 Li px + 13 -1.059194 1 Li pz 11 1.017076 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.077228D-02 - MO Center= -2.5D+00, -2.0D+00, -1.9D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.023618D-02 + MO Center= -2.1D+00, -1.7D+00, -2.5D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.590971 1 Li s 10 2.083875 1 Li s - 102 -1.386012 6 Li s 15 1.302225 1 Li px - 17 1.129243 1 Li pz 73 -1.082382 5 Li s - 127 -0.919074 7 Li s 76 -0.875617 5 Li pz - 69 -0.830812 5 Li s 132 -0.659562 7 Li px + 14 4.723325 1 Li s 102 -3.663625 6 Li s + 10 1.904892 1 Li s 17 1.753991 1 Li pz + 15 1.579651 1 Li px 131 -0.949898 7 Li s + 98 0.866541 6 Li s 69 -0.861049 5 Li s + 127 -0.788613 7 Li s 132 -0.755013 7 Li px - Vector 26 Occ=0.000000D+00 E=-5.538059D-02 - MO Center= -6.5D-01, -1.8D+00, -7.7D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.547721D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.489858 7 Li s 73 1.437749 5 Li s - 75 1.056372 5 Li py 133 -0.995493 7 Li py - 17 0.799407 1 Li pz 15 -0.793827 1 Li px - 74 -0.630779 5 Li px 134 0.623954 7 Li pz - 129 0.277091 7 Li py 71 -0.269369 5 Li py + 73 3.585766 5 Li s 131 -3.491415 7 Li s + 17 1.161388 1 Li pz 75 1.156848 5 Li py + 133 -1.131911 7 Li py 15 -0.972776 1 Li px + 134 0.692437 7 Li pz 74 -0.682000 5 Li px + 102 -0.678163 6 Li s 76 0.654685 5 Li pz - Vector 27 Occ=0.000000D+00 E=-5.194992D-02 - MO Center= 1.4D+00, -5.3D-02, 1.1D+00, r^2= 5.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.437983D-02 + MO Center= 1.9D+00, 7.0D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.226205 7 Li s 73 -5.961629 5 Li s - 103 3.304671 6 Li px 102 -3.050429 6 Li s - 132 2.553450 7 Li px 76 -1.774145 5 Li pz - 127 1.744379 7 Li s 134 -1.521020 7 Li pz - 11 1.440293 1 Li px 150 -1.385174 8 H s + 102 17.560005 6 Li s 14 -13.744075 1 Li s + 105 -3.320995 6 Li pz 98 3.293562 6 Li s + 103 -3.283748 6 Li px 10 -2.408258 1 Li s + 17 -2.224253 1 Li pz 15 -2.158833 1 Li px + 73 -2.165205 5 Li s 150 2.106555 8 H s - Vector 28 Occ=0.000000D+00 E=-5.191566D-02 - MO Center= 5.7D-01, -5.2D-01, 9.9D-01, r^2= 6.3D+01 + Vector 28 Occ=0.000000D+00 E=-5.163424D-02 + MO Center= 2.1D-01, -1.7D+00, 1.6D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.446562 5 Li s 131 -9.207068 7 Li s - 105 3.826587 6 Li pz 76 3.212619 5 Li pz - 132 -2.623829 7 Li px 102 -2.505681 6 Li s - 69 2.116131 5 Li s 103 -2.056414 6 Li px - 127 -1.789895 7 Li s 74 -1.754317 5 Li px + 131 -11.995906 7 Li s 73 11.577028 5 Li s + 103 -3.523545 6 Li px 132 -3.511867 7 Li px + 76 3.450772 5 Li pz 105 3.440797 6 Li pz + 127 -2.506196 7 Li s 69 2.488042 5 Li s + 11 -1.770199 1 Li px 13 1.776848 1 Li pz - Vector 29 Occ=0.000000D+00 E=-4.552454D-02 - MO Center= -1.8D+00, -2.0D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.560158D-02 + MO Center= -4.1D-02, -1.8D+00, -4.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.807248 1 Li s 102 -37.192573 6 Li s - 15 6.429582 1 Li px 17 6.378095 1 Li pz - 103 5.832359 6 Li px 105 5.667024 6 Li pz - 16 4.337606 1 Li py 131 -4.283136 7 Li s - 73 -4.151698 5 Li s 10 2.595679 1 Li s + 14 29.804196 1 Li s 102 -24.051417 6 Li s + 98 -4.588436 6 Li s 17 4.378517 1 Li pz + 15 3.989575 1 Li px 103 3.752416 6 Li px + 105 3.650131 6 Li pz 131 -3.129270 7 Li s + 10 2.693821 1 Li s 104 2.624867 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.302971D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.256610D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.211292 1 Li s 73 -11.948880 5 Li s - 131 -11.854201 7 Li s 102 -10.532025 6 Li s - 74 3.704430 5 Li px 134 3.664618 7 Li pz - 10 2.428652 1 Li s 105 1.714833 6 Li pz - 103 1.609958 6 Li px 104 1.172415 6 Li py + 14 25.503809 1 Li s 131 -13.019838 7 Li s + 73 -11.023382 5 Li s 134 3.749571 7 Li pz + 74 3.436442 5 Li px 102 -1.635226 6 Li s + 10 1.555085 1 Li s 98 1.365425 6 Li s + 132 -1.011964 7 Li px 128 -0.972413 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.027825D-02 - MO Center= 7.0D-01, -9.0D-01, 7.0D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.009329D-02 + MO Center= 4.6D-01, -1.2D+00, 4.9D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.165544 6 Li s 14 -22.286014 1 Li s - 98 5.816929 6 Li s 17 -3.970724 1 Li pz - 15 -3.798672 1 Li px 103 -3.745510 6 Li px - 105 -3.630610 6 Li pz 104 -3.567776 6 Li py - 10 -2.628548 1 Li s 53 -2.452880 4 H s + 14 34.665098 1 Li s 131 -14.796483 7 Li s + 73 -12.792959 5 Li s 102 -7.201071 6 Li s + 17 5.020245 1 Li pz 15 4.186522 1 Li px + 132 -3.843787 7 Li px 76 -3.623370 5 Li pz + 10 2.864617 1 Li s 105 1.999392 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.974755D-02 - MO Center= 4.5D-01, -8.7D-01, 2.1D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.565599D-02 + MO Center= -1.4D+00, -4.8D-01, -1.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.975437 1 Li s 73 -14.120981 5 Li s - 131 -13.980628 7 Li s 102 11.737059 6 Li s - 76 -4.081396 5 Li pz 132 -3.982397 7 Li px - 10 2.242517 1 Li s 134 1.409500 7 Li pz - 15 1.355547 1 Li px 17 1.311836 1 Li pz + 102 -25.213848 6 Li s 14 23.139579 1 Li s + 17 3.696872 1 Li pz 16 3.672854 1 Li py + 15 3.595096 1 Li px 103 3.543016 6 Li px + 105 3.431674 6 Li pz 98 -2.707401 6 Li s + 43 -2.229441 3 H s 150 1.998611 8 H s - Vector 33 Occ=0.000000D+00 E=-3.577057D-02 - MO Center= -7.8D-01, -1.7D+00, -6.7D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.546530D-02 + MO Center= -1.1D+00, -8.7D-01, -1.2D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.348215 1 Li s 102 -4.784329 6 Li s - 16 -3.493716 1 Li py 73 -3.278244 5 Li s - 15 2.806748 1 Li px 75 2.449105 5 Li py - 133 2.433855 7 Li py 12 1.098549 1 Li py - 76 -1.059242 5 Li pz 98 -1.061781 6 Li s + 102 21.655780 6 Li s 14 -18.172887 1 Li s + 15 -3.518404 1 Li px 17 -3.371904 1 Li pz + 103 -3.253928 6 Li px 105 -3.105300 6 Li pz + 16 2.470014 1 Li py 75 -2.357599 5 Li py + 133 -2.354387 7 Li py 98 2.180211 6 Li s - Vector 34 Occ=0.000000D+00 E=-3.499657D-02 - MO Center= -4.8D-01, -1.5D+00, -4.6D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.454287D-02 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.495923 7 Li s 73 70.658012 5 Li s - 17 33.160466 1 Li pz 15 -32.329383 1 Li px - 134 11.419379 7 Li pz 74 -10.960190 5 Li px - 132 -8.025473 7 Li px 76 7.828039 5 Li pz - 105 4.076113 6 Li pz 103 -3.866381 6 Li px + 73 80.198952 5 Li s 131 -79.458895 7 Li s + 17 36.133101 1 Li pz 15 -35.524498 1 Li px + 74 -12.626322 5 Li px 134 12.662372 7 Li pz + 76 9.322967 5 Li pz 132 -9.000218 7 Li px + 103 -4.086608 6 Li px 105 4.086108 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.436304D-02 - MO Center= -3.7D-01, -1.5D+00, -2.1D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.388271D-02 + MO Center= 9.9D-01, -1.4D+00, 8.5D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.267764 7 Li s 73 37.129273 5 Li s - 17 16.976962 1 Li pz 15 -16.617474 1 Li px - 134 6.849015 7 Li pz 74 -6.468894 5 Li px - 132 -5.501567 7 Li px 76 5.290130 5 Li pz - 53 2.337466 4 H s 13 2.228702 1 Li pz + 131 -7.236870 7 Li s 73 6.658336 5 Li s + 17 2.535354 1 Li pz 33 -2.456888 2 H s + 53 2.453126 4 H s 15 -2.340594 1 Li px + 132 -1.986911 7 Li px 76 1.953046 5 Li pz + 13 1.871547 1 Li pz 11 -1.830101 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.206574D-02 - MO Center= -7.0D-01, -1.6D+00, -8.8D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.138286D-02 + MO Center= -7.5D-01, -1.5D+00, -5.1D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.681801 1 Li s 73 -29.460391 5 Li s - 131 -28.834996 7 Li s 102 21.241725 6 Li s - 74 6.512164 5 Li px 134 6.475456 7 Li pz - 76 -6.233617 5 Li pz 132 -6.036104 7 Li px - 103 -3.362197 6 Li px 105 -3.356290 6 Li pz + 14 39.991691 1 Li s 131 -31.301492 7 Li s + 73 -27.293710 5 Li s 102 19.283210 6 Li s + 134 7.022920 7 Li pz 132 -6.162521 7 Li px + 76 -6.072671 5 Li pz 74 5.992814 5 Li px + 105 -3.436086 6 Li pz 103 -3.185025 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.953604D-02 - MO Center= -3.9D-01, -1.4D+00, -3.0D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.897362D-02 + MO Center= -1.7D-01, -1.4D+00, -2.8D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -63.193840 7 Li s 73 61.307747 5 Li s - 15 -34.361246 1 Li px 17 34.424487 1 Li pz - 134 13.769901 7 Li pz 74 -13.500705 5 Li px - 105 -4.376801 6 Li pz 76 4.214303 5 Li pz - 132 -4.024889 7 Li px 103 3.663437 6 Li px + 73 66.317752 5 Li s 131 -64.435496 7 Li s + 17 36.453249 1 Li pz 15 -35.131525 1 Li px + 74 -14.557271 5 Li px 134 14.404573 7 Li pz + 103 4.539544 6 Li px 76 4.475684 5 Li pz + 132 -3.879486 7 Li px 105 -3.388592 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.838794D-02 - MO Center= 1.9D+00, -4.3D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.817641D-02 + MO Center= 1.8D+00, -6.7D-01, 1.7D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.810541 6 Li s 14 -14.549862 1 Li s - 73 -6.904188 5 Li s 98 -6.850300 6 Li s - 33 5.887228 2 H s 53 5.821802 4 H s - 103 -4.828946 6 Li px 105 -4.238352 6 Li pz - 17 -3.724598 1 Li pz 104 -2.768176 6 Li py + 102 -28.062476 6 Li s 14 27.486374 1 Li s + 15 6.666861 1 Li px 131 6.397927 7 Li s + 73 -6.188274 5 Li s 105 5.995415 6 Li pz + 98 5.841515 6 Li s 33 -5.626770 2 H s + 53 -5.566388 4 H s 103 5.419827 6 Li px - Vector 39 Occ=0.000000D+00 E=-2.666660D-02 - MO Center= -3.9D-05, -1.5D+00, -6.1D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.531748D-02 + MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.078325 1 Li s 102 -11.368627 6 Li s - 131 -10.988897 7 Li s 73 -7.924868 5 Li s - 10 -7.121914 1 Li s 17 4.301017 1 Li pz - 15 2.661197 1 Li px 98 2.556020 6 Li s - 103 2.492866 6 Li px 134 2.499411 7 Li pz + 14 25.529311 1 Li s 73 -12.233273 5 Li s + 131 -8.058494 7 Li s 10 -7.109737 1 Li s + 102 -4.632196 6 Li s 15 3.850737 1 Li px + 98 3.186251 6 Li s 76 -2.683797 5 Li pz + 74 2.645883 5 Li px 132 -2.371203 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.624026D-02 - MO Center= -8.7D-01, -1.6D+00, -5.7D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.582563D-02 + MO Center= -5.8D-01, -1.5D+00, -7.4D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.323254 7 Li s 69 7.038896 5 Li s - 13 4.787066 1 Li pz 11 -4.674875 1 Li px - 130 3.138976 7 Li pz 70 -2.998537 5 Li px - 128 -2.605300 7 Li px 72 2.576974 5 Li pz - 15 -2.462101 1 Li px 17 2.427013 1 Li pz + 69 7.175519 5 Li s 127 -7.091554 7 Li s + 11 -4.698564 1 Li px 13 4.715230 1 Li pz + 70 -3.071136 5 Li px 130 3.080036 7 Li pz + 72 2.581416 5 Li pz 128 -2.509199 7 Li px + 76 -1.853224 5 Li pz 17 1.725153 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.773882D-03 - MO Center= -9.8D-03, -8.1D-01, 4.6D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.839438D-03 + MO Center= 3.8D-01, 6.3D-02, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.067226 1 Li s 131 -10.601287 7 Li s - 73 -9.765081 5 Li s 102 8.827609 6 Li s - 98 4.660442 6 Li s 10 -3.371370 1 Li s - 33 -2.600566 2 H s 53 -2.550948 4 H s - 132 -2.474588 7 Li px 76 -2.432356 5 Li pz + 102 11.947638 6 Li s 73 -11.714744 5 Li s + 131 -11.235574 7 Li s 14 11.073255 1 Li s + 98 3.891458 6 Li s 10 -3.533084 1 Li s + 76 -2.690990 5 Li pz 132 -2.644637 7 Li px + 103 -2.544718 6 Li px 105 -2.451960 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.067159D-03 - MO Center= -4.6D-02, -7.7D-01, -9.4D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.707872D-03 + MO Center= 3.4D-02, -8.5D-01, 1.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.940645 6 Li s 14 -2.675829 1 Li s - 73 -1.182572 5 Li s 100 -1.031554 6 Li py - 103 -0.951755 6 Li px 98 0.910365 6 Li s - 105 -0.903206 6 Li pz 150 -0.848903 8 H s - 96 0.787212 6 Li py 17 -0.777704 1 Li pz + 102 9.023630 6 Li s 14 -6.109223 1 Li s + 103 -1.542811 6 Li px 105 -1.502823 6 Li pz + 131 -1.221015 7 Li s 73 -1.183857 5 Li s + 150 -1.031910 8 H s 100 -1.003174 6 Li py + 15 -0.989189 1 Li px 17 -0.977393 1 Li pz - Vector 43 Occ=0.000000D+00 E= 8.855552D-03 - MO Center= -6.5D-01, -1.4D+00, -7.4D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.018108D-03 + MO Center= 7.2D-02, -5.5D-02, 7.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.675950 6 Li s 14 -8.638493 1 Li s - 98 -7.700906 6 Li s 33 3.115253 2 H s - 53 3.096942 4 H s 131 -2.910778 7 Li s - 73 -2.431581 5 Li s 103 -2.368191 6 Li px - 105 -2.352448 6 Li pz 72 1.681193 5 Li pz + 102 15.034026 6 Li s 14 -6.276011 1 Li s + 98 5.090377 6 Li s 131 -3.826409 7 Li s + 73 -3.806385 5 Li s 69 -3.096600 5 Li s + 127 -3.102055 7 Li s 103 -2.681322 6 Li px + 105 -2.558378 6 Li pz 99 -2.344425 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.461099D-02 - MO Center= 1.8D-01, -5.0D-01, 4.7D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.491690D-03 + MO Center= 1.6D-01, -8.9D-01, 1.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.400594 1 Li s 102 -26.264675 6 Li s - 73 -9.703082 5 Li s 15 7.686745 1 Li px - 105 5.222384 6 Li pz 103 4.204328 6 Li px - 10 -3.106784 1 Li s 16 2.644678 1 Li py - 17 2.489829 1 Li pz 131 -2.328046 7 Li s + 102 25.172668 6 Li s 14 -10.546325 1 Li s + 131 -6.351656 7 Li s 98 -5.988712 6 Li s + 73 -5.726107 5 Li s 105 -4.202792 6 Li pz + 103 -4.171231 6 Li px 33 3.331275 2 H s + 53 3.164471 4 H s 76 -2.199135 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.510950D-02 - MO Center= -7.8D-01, -1.8D+00, -8.7D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.512114D-02 + MO Center= -6.4D-01, -1.6D+00, -7.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.267947 7 Li s 73 20.040718 5 Li s - 17 15.169799 1 Li pz 15 -13.294528 1 Li px - 14 6.514329 1 Li s 102 -5.558924 6 Li s - 134 4.898121 7 Li pz 74 -4.737588 5 Li px - 103 4.240116 6 Li px 13 -2.670153 1 Li pz + 131 24.458631 7 Li s 14 -17.343998 1 Li s + 17 -15.389725 1 Li pz 73 -13.553477 5 Li s + 15 10.688053 1 Li px 102 6.450164 6 Li s + 134 -5.235302 7 Li pz 103 -4.326477 6 Li px + 74 3.885229 5 Li px 13 3.215388 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.615629D-02 - MO Center= 1.1D-02, -1.1D+00, -1.4D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.550009D-02 + MO Center= -1.6D-01, -1.5D+00, -4.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.276751 7 Li s 102 7.150347 6 Li s - 14 4.623799 1 Li s 73 -3.940504 5 Li s - 98 2.168079 6 Li s 10 -1.993156 1 Li s - 71 1.442909 5 Li py 132 -1.420920 7 Li px - 75 -1.376946 5 Li py 105 -1.325497 6 Li pz + 14 33.676890 1 Li s 73 -20.690004 5 Li s + 102 -11.172587 6 Li s 15 10.733473 1 Li px + 10 -4.585120 1 Li s 105 3.956517 6 Li pz + 74 3.588798 5 Li px 98 3.195452 6 Li s + 76 -2.902634 5 Li pz 11 -2.763428 1 Li px - Vector 47 Occ=0.000000D+00 E= 1.661779D-02 - MO Center= -5.6D-01, 5.0D-01, 6.4D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.636106D-02 + MO Center= -7.6D-01, -1.2D+00, -8.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.906308 6 Li s 73 -13.047741 5 Li s - 131 -12.928559 7 Li s 14 8.479931 1 Li s - 98 4.998310 6 Li s 10 -4.599990 1 Li s - 105 -3.011960 6 Li pz 76 -2.970032 5 Li pz - 103 -2.695154 6 Li px 132 -2.581598 7 Li px + 73 2.386121 5 Li s 131 -1.696101 7 Li s + 15 -1.559889 1 Li px 71 1.482458 5 Li py + 129 -1.486170 7 Li py 17 1.336371 1 Li pz + 14 -1.001548 1 Li s 67 -0.969553 5 Li py + 125 0.963735 7 Li py 133 0.962970 7 Li py - Vector 48 Occ=0.000000D+00 E= 2.584038D-02 - MO Center= -5.4D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.581554D-02 + MO Center= -3.8D-01, -7.3D-02, -4.1D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.010256 6 Li s 14 -15.313853 1 Li s - 73 -7.963364 5 Li s 98 -7.760839 6 Li s - 131 -7.434507 7 Li s 10 6.983266 1 Li s - 103 -4.302385 6 Li px 105 -4.268771 6 Li pz - 17 -3.359723 1 Li pz 15 -3.111083 1 Li px + 102 23.751803 6 Li s 14 -12.139834 1 Li s + 131 -6.043420 7 Li s 73 -5.999378 5 Li s + 98 -5.579161 6 Li s 10 5.035123 1 Li s + 103 -3.765380 6 Li px 105 -3.690881 6 Li pz + 15 -2.758751 1 Li px 17 -2.720946 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.760077D-02 - MO Center= 4.1D-03, -1.4D+00, 3.7D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.622691D-02 + MO Center= -1.0D-02, -2.7D+00, -5.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.837853 6 Li s 73 -9.946720 5 Li s - 14 -3.538386 1 Li s 17 -3.236400 1 Li pz - 103 -2.640197 6 Li px 104 -1.910343 6 Li py - 131 -1.827422 7 Li s 76 -1.799717 5 Li pz - 101 -1.705619 6 Li pz 105 -1.698868 6 Li pz + 102 25.465381 6 Li s 14 -11.240613 1 Li s + 73 -7.378676 5 Li s 131 -7.076455 7 Li s + 98 -4.721737 6 Li s 10 4.111179 1 Li s + 103 -3.935839 6 Li px 105 -3.775784 6 Li pz + 17 -2.738779 1 Li pz 15 -2.544951 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.812316D-02 - MO Center= -5.8D-01, -1.5D+00, -4.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.799399D-02 + MO Center= -6.3D-01, -1.5D+00, -5.0D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.774159 7 Li s 73 -10.660256 5 Li s - 15 6.906311 1 Li px 17 -6.485706 1 Li pz - 102 -4.176035 6 Li s 134 -3.367161 7 Li pz - 74 3.162878 5 Li px 13 2.359704 1 Li pz - 69 2.352046 5 Li s 99 2.179121 6 Li px + 131 -13.807335 7 Li s 73 13.041080 5 Li s + 15 -7.438167 1 Li px 17 7.235516 1 Li pz + 134 3.711175 7 Li pz 74 -3.570518 5 Li px + 11 2.430880 1 Li px 13 -2.358541 1 Li pz + 127 2.301386 7 Li s 69 -2.227668 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.828921D-02 - MO Center= -6.8D-01, -1.6D+00, -5.8D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.833138D-02 + MO Center= -5.9D-01, -1.5D+00, -6.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.475706 7 Li s 73 37.043344 5 Li s - 17 15.809370 1 Li pz 15 -15.453579 1 Li px - 127 9.880496 7 Li s 69 -9.632074 5 Li s - 134 6.182360 7 Li pz 74 -5.961220 5 Li px - 13 -5.191318 1 Li pz 132 -5.087116 7 Li px + 73 38.259118 5 Li s 131 -37.972072 7 Li s + 17 15.932289 1 Li pz 15 -15.696698 1 Li px + 69 -9.784407 5 Li s 127 9.746794 7 Li s + 134 6.204528 7 Li pz 74 -6.159862 5 Li px + 13 -5.133733 1 Li pz 76 5.101887 5 Li pz - Vector 52 Occ=0.000000D+00 E= 4.316452D-02 - MO Center= -1.5D+00, -2.5D+00, -1.4D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.326421D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.494660 1 Li s 131 -16.582119 7 Li s - 73 -15.727452 5 Li s 10 -5.597817 1 Li s - 98 -3.915748 6 Li s 134 3.791373 7 Li pz - 69 3.635679 5 Li s 127 3.636478 7 Li s - 74 3.616875 5 Li px 132 -2.762105 7 Li px + 14 30.595754 1 Li s 73 -18.009335 5 Li s + 131 -17.739817 7 Li s 10 -5.886389 1 Li s + 102 5.354848 6 Li s 74 4.089842 5 Li px + 134 4.082954 7 Li pz 98 -4.000604 6 Li s + 127 3.642968 7 Li s 69 3.581391 5 Li s - Vector 53 Occ=0.000000D+00 E= 4.418300D-02 - MO Center= -1.2D+00, -1.3D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.446875D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.475307 1 Li s 131 -4.922207 7 Li s - 73 -4.069953 5 Li s 12 -2.337359 1 Li py - 16 2.162354 1 Li py 98 -1.576130 6 Li s - 102 1.510719 6 Li s 134 1.346846 7 Li pz - 8 1.283400 1 Li py 10 -1.189754 1 Li s + 12 2.725863 1 Li py 16 -2.227608 1 Li py + 14 1.725780 1 Li s 8 -1.493338 1 Li py + 102 -1.146101 6 Li s 75 1.005465 5 Li py + 133 0.998999 7 Li py 71 -0.889469 5 Li py + 129 -0.881815 7 Li py 100 -0.848617 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.517788D-02 - MO Center= -3.1D-01, -1.6D+00, -2.3D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.538420D-02 + MO Center= -3.2D-01, -1.4D+00, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.586668 7 Li s 73 17.254406 5 Li s - 33 9.802795 2 H s 53 -9.323991 4 H s - 17 9.252345 1 Li pz 15 -9.113177 1 Li px - 134 2.736396 7 Li pz 74 -2.709020 5 Li px - 127 -2.052852 7 Li s 11 1.949452 1 Li px + 73 18.173922 5 Li s 131 -17.938874 7 Li s + 33 9.846013 2 H s 17 9.589436 1 Li pz + 15 -9.408872 1 Li px 53 -9.374334 4 H s + 74 -2.903785 5 Li px 134 2.870957 7 Li pz + 13 -2.069619 1 Li pz 11 1.978072 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.823212D-02 - MO Center= -2.1D-01, -1.2D+00, -3.8D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.810663D-02 + MO Center= -2.2D-01, -1.4D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.821681 7 Li s 53 3.438867 4 H s - 73 -1.677692 5 Li s 98 -1.636433 6 Li s - 15 1.555029 1 Li px 17 -1.543924 1 Li pz - 14 -1.447655 1 Li s 69 -1.150426 5 Li s - 10 0.995152 1 Li s 127 -0.802595 7 Li s + 131 1.064353 7 Li s 53 0.939244 4 H s + 142 -0.777593 7 Li dxy 87 0.771402 5 Li dyz + 116 -0.630006 6 Li dyz 113 0.618381 6 Li dxy + 14 -0.603167 1 Li s 98 -0.527390 6 Li s + 73 -0.467560 5 Li s 33 0.448817 2 H s - Vector 56 Occ=0.000000D+00 E= 6.380808D-02 - MO Center= 2.9D-01, -6.2D-01, 6.9D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.414162D-02 + MO Center= 1.8D-01, -1.2D+00, 2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.514040 4 H s 33 9.299402 2 H s - 98 -8.909680 6 Li s 14 -7.371432 1 Li s - 10 6.740670 1 Li s 73 5.817191 5 Li s - 69 -5.430659 5 Li s 131 4.271942 7 Li s - 127 -4.248961 7 Li s 99 2.536147 6 Li px + 14 9.882984 1 Li s 53 -9.809366 4 H s + 33 -9.654733 2 H s 98 9.176842 6 Li s + 10 -7.012390 1 Li s 127 5.362256 7 Li s + 69 5.123038 5 Li s 131 -4.070562 7 Li s + 73 -3.706503 5 Li s 102 -2.796459 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.401929D-02 - MO Center= -1.6D-01, 1.1D-01, -6.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.501992D-02 + MO Center= -8.9D-01, -1.5D+00, -9.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.094626 1 Li s 33 -3.749528 2 H s - 73 3.602585 5 Li s 11 3.388933 1 Li px - 53 -3.351566 4 H s 127 3.053931 7 Li s - 150 2.131476 8 H s 43 -2.033900 3 H s - 14 -1.973927 1 Li s 98 -1.752318 6 Li s + 69 7.391017 5 Li s 73 -6.864042 5 Li s + 127 -6.837520 7 Li s 131 6.842543 7 Li s + 13 5.150813 1 Li pz 11 -4.851563 1 Li px + 17 -2.847190 1 Li pz 15 2.832181 1 Li px + 70 -2.788623 5 Li px 130 2.732671 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.521659D-02 - MO Center= -1.3D+00, -1.4D+00, -3.6D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.693856D-02 + MO Center= -7.8D-01, -1.4D+00, -8.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.332294 7 Li s 127 7.054172 7 Li s - 69 -6.344543 5 Li s 73 5.459401 5 Li s - 13 -5.347647 1 Li pz 11 4.062043 1 Li px - 17 2.893544 1 Li pz 130 -2.807425 7 Li pz - 10 -2.499464 1 Li s 15 -2.426409 1 Li px + 33 8.822715 2 H s 102 8.362335 6 Li s + 53 7.985674 4 H s 10 -5.857749 1 Li s + 73 -3.522441 5 Li s 131 -2.939069 7 Li s + 127 -2.910295 7 Li s 11 -2.712249 1 Li px + 13 -1.936508 1 Li pz 103 -1.688308 6 Li px - Vector 59 Occ=0.000000D+00 E= 7.917279D-02 - MO Center= 1.8D-01, 4.5D-01, 1.6D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.194941D-02 + MO Center= 4.7D-01, 2.5D+00, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.219986 6 Li s 33 8.828631 2 H s - 53 7.783839 4 H s 98 -4.331155 6 Li s - 131 -3.245821 7 Li s 73 -3.109439 5 Li s - 127 -2.516672 7 Li s 10 -2.492820 1 Li s - 69 -2.489084 5 Li s 43 -2.347662 3 H s + 102 6.325152 6 Li s 14 -4.259208 1 Li s + 150 -3.275590 8 H s 33 -3.029425 2 H s + 43 3.042391 3 H s 98 2.856278 6 Li s + 53 -2.247773 4 H s 149 2.194683 8 H s + 42 -2.134414 3 H s 73 -1.066334 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.024112D-02 - MO Center= -2.2D-01, -1.3D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.044445D-02 + MO Center= -2.4D-01, -1.4D+00, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.383063 4 H s 33 10.668538 2 H s - 69 9.240811 5 Li s 127 -9.286468 7 Li s - 13 4.537597 1 Li pz 11 -4.468409 1 Li px - 97 -2.498923 6 Li pz 95 2.415971 6 Li px - 130 2.228835 7 Li pz 68 2.162415 5 Li pz + 33 11.047044 2 H s 53 -10.974116 4 H s + 69 9.351803 5 Li s 127 -9.241508 7 Li s + 13 4.590720 1 Li pz 11 -4.481689 1 Li px + 95 2.449484 6 Li px 97 -2.448544 6 Li pz + 130 2.244818 7 Li pz 70 -2.198104 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.911618D-02 - MO Center= -4.9D-01, -1.5D+00, -7.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.900162D-02 + MO Center= -6.9D-01, -1.5D+00, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.727343 5 Li dxy 145 -0.669745 7 Li dyz - 102 -0.546864 6 Li s 69 0.544003 5 Li s - 53 -0.524115 4 H s 28 0.518845 1 Li dyz - 127 -0.478502 7 Li s 25 -0.449855 1 Li dxy - 33 0.451327 2 H s 116 -0.375109 6 Li dyz + 145 -0.863642 7 Li dyz 84 0.816750 5 Li dxy + 102 0.645398 6 Li s 25 -0.551090 1 Li dxy + 14 -0.502600 1 Li s 28 0.490341 1 Li dyz + 127 0.443780 7 Li s 33 -0.421619 2 H s + 113 0.414553 6 Li dxy 69 -0.380515 5 Li s - Vector 62 Occ=0.000000D+00 E= 1.009947D-01 - MO Center= 2.0D-02, -1.0D-01, 1.2D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.993937D-02 + MO Center= 2.1D-01, 3.9D-01, 7.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.451302 6 Li s 150 -2.122852 8 H s - 43 1.746693 3 H s 98 1.431163 6 Li s - 10 -1.420208 1 Li s 131 -1.317620 7 Li s - 73 -1.294463 5 Li s 149 1.238620 8 H s - 42 -1.047418 3 H s 127 0.837343 7 Li s + 102 6.449333 6 Li s 14 -5.191843 1 Li s + 150 -2.720577 8 H s 43 2.677526 3 H s + 149 1.460143 8 H s 42 -1.451854 3 H s + 10 -1.398061 1 Li s 98 1.254341 6 Li s + 103 -0.928201 6 Li px 105 -0.907760 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.251043D-01 - MO Center= -3.5D-03, -1.2D+00, -1.1D-01, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237543D-01 + MO Center= 1.1D-01, -1.4D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.141325 4 H s 33 5.554975 2 H s - 10 -2.474361 1 Li s 94 -2.429487 6 Li s - 102 -2.263830 6 Li s 98 -2.108263 6 Li s - 97 1.682912 6 Li pz 68 -1.618953 5 Li pz - 95 1.594236 6 Li px 124 -1.536267 7 Li px + 53 6.252356 4 H s 33 5.321110 2 H s + 10 -2.656111 1 Li s 94 -2.447432 6 Li s + 97 1.871454 6 Li pz 98 -1.805103 6 Li s + 68 -1.736156 5 Li pz 95 1.662348 6 Li px + 124 -1.518576 7 Li px 65 -1.318746 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.291602D-01 - MO Center= -4.2D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.289198D-01 + MO Center= -4.2D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.879835 2 H s 53 -6.119228 4 H s - 95 1.548215 6 Li px 13 -1.393281 1 Li pz - 97 -1.349744 6 Li pz 123 -1.336763 7 Li s - 11 1.310135 1 Li px 124 -1.308284 7 Li px - 65 1.188442 5 Li s 32 1.165786 2 H s + 33 7.185683 2 H s 53 -5.855592 4 H s + 95 1.606697 6 Li px 13 -1.475270 1 Li pz + 123 -1.403349 7 Li s 124 -1.389270 7 Li px + 97 -1.292990 6 Li pz 11 1.213167 1 Li px + 32 1.189394 2 H s 65 1.135243 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.421926D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.425431D-01 + MO Center= -7.0D-01, -1.5D+00, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.708338 1 Li s 33 3.131778 2 H s - 53 2.917249 4 H s 10 -2.026524 1 Li s - 102 -1.699862 6 Li s 98 -1.045306 6 Li s - 73 -0.974442 5 Li s 131 -0.833236 7 Li s - 11 -0.731637 1 Li px 13 -0.703988 1 Li pz + 53 3.137235 4 H s 14 3.103755 1 Li s + 33 2.830311 2 H s 10 -2.029481 1 Li s + 102 -1.965209 6 Li s 98 -0.933914 6 Li s + 13 -0.791937 1 Li pz 11 -0.762232 1 Li px + 94 -0.745605 6 Li s 69 -0.635810 5 Li s - Vector 66 Occ=0.000000D+00 E= 1.528202D-01 - MO Center= -7.0D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.521417D-01 + MO Center= -6.1D-01, -1.5D+00, -6.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.574169 6 Li s 73 -1.303215 5 Li s - 131 -1.242420 7 Li s 14 -0.888471 1 Li s - 145 -0.878025 7 Li dyz 84 -0.856436 5 Li dxy - 103 -0.559784 6 Li px 105 -0.554731 6 Li pz - 98 0.545712 6 Li s 33 -0.408474 2 H s + 102 2.379251 6 Li s 84 -1.087602 5 Li dxy + 145 -1.064727 7 Li dyz 73 -1.001235 5 Li s + 131 -1.000451 7 Li s 25 0.494762 1 Li dxy + 28 0.475378 1 Li dyz 103 -0.409890 6 Li px + 142 -0.411011 7 Li dxy 87 -0.402928 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.775583D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769296D-01 + MO Center= -3.1D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.981873 6 Li s 73 -0.992289 5 Li s - 131 -0.983139 7 Li s 87 -0.958965 5 Li dyz - 142 -0.926080 7 Li dxy 14 -0.869622 1 Li s - 145 0.733032 7 Li dyz 84 0.706371 5 Li dxy - 116 -0.473790 6 Li dyz 103 -0.448083 6 Li px + 102 2.180883 6 Li s 131 -1.167061 7 Li s + 73 -1.156562 5 Li s 87 -1.048972 5 Li dyz + 142 -0.973020 7 Li dxy 145 0.754465 7 Li dyz + 84 0.709302 5 Li dxy 116 -0.602630 6 Li dyz + 113 -0.535696 6 Li dxy 71 -0.450119 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.872203D-01 - MO Center= 1.4D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.863591D-01 + MO Center= 2.0D-01, -1.3D+00, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.036367 6 Li dxy 116 -1.033822 6 Li dyz - 142 0.707155 7 Li dxy 87 -0.663446 5 Li dyz - 143 -0.299816 7 Li dxz 144 0.296079 7 Li dyy - 112 -0.288613 6 Li dxx 85 0.284275 5 Li dxz - 86 -0.284245 5 Li dyy 117 0.266219 6 Li dzz + 113 1.109632 6 Li dxy 116 -1.086304 6 Li dyz + 142 0.889329 7 Li dxy 87 -0.799453 5 Li dyz + 84 -0.405147 5 Li dxy 145 0.345166 7 Li dyz + 25 -0.270868 1 Li dxy 28 0.248473 1 Li dyz + 129 0.174491 7 Li py 71 -0.142857 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.002701D-01 - MO Center= -1.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005492D-01 + MO Center= -2.3D-01, -1.4D+00, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.297236 5 Li s 127 2.212690 7 Li s - 33 -1.924595 2 H s 53 -1.827711 4 H s - 94 1.585778 6 Li s 14 -1.107920 1 Li s - 85 -1.106260 5 Li dxz 143 -1.031449 7 Li dxz - 10 -0.997799 1 Li s 95 -0.960559 6 Li px + 127 2.243645 7 Li s 69 2.153728 5 Li s + 14 -1.983575 1 Li s 33 -1.539234 2 H s + 94 1.402458 6 Li s 53 -1.394802 4 H s + 143 -1.114588 7 Li dxz 85 -1.078685 5 Li dxz + 95 -0.969387 6 Li px 114 -0.944441 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.140980D-01 - MO Center= -1.9D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.122619D-01 + MO Center= -4.3D-02, -1.3D+00, 5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.580292 4 H s 33 12.459578 2 H s - 98 -11.068870 6 Li s 14 -5.022072 1 Li s - 94 -3.877334 6 Li s 6 -3.031295 1 Li s - 102 2.995754 6 Li s 65 -2.605809 5 Li s - 123 -2.596342 7 Li s 127 -2.573901 7 Li s + 33 12.605096 2 H s 53 11.829551 4 H s + 98 -11.342183 6 Li s 102 4.282613 6 Li s + 94 -4.116020 6 Li s 14 -3.382349 1 Li s + 6 -2.864025 1 Li s 123 -2.705373 7 Li s + 32 2.537066 2 H s 65 -2.505779 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.239597D-01 - MO Center= 3.6D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224544D-01 + MO Center= 2.4D-01, -1.3D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.161953 1 Li s 98 -4.817510 6 Li s - 73 -2.699402 5 Li s 131 -2.015838 7 Li s - 53 1.971318 4 H s 33 1.735467 2 H s - 52 1.637459 4 H s 127 1.380750 7 Li s - 32 1.349602 2 H s 99 1.166703 6 Li px + 14 5.649643 1 Li s 131 -2.309372 7 Li s + 69 2.047326 5 Li s 127 1.930586 7 Li s + 73 -1.822589 5 Li s 53 -1.712846 4 H s + 102 -1.600907 6 Li s 33 -1.576505 2 H s + 98 -1.579441 6 Li s 10 -1.344689 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.311099D-01 - MO Center= -7.0D-01, -1.6D+00, -5.5D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.310868D-01 + MO Center= -5.7D-01, -1.5D+00, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.620952 7 Li s 73 8.812220 5 Li s - 17 5.717023 1 Li pz 15 -5.480502 1 Li px - 134 1.880932 7 Li pz 74 -1.764895 5 Li px - 69 1.479197 5 Li s 32 1.365378 2 H s - 127 -1.361922 7 Li s 52 -1.098397 4 H s + 73 9.474335 5 Li s 131 -9.213184 7 Li s + 17 5.695623 1 Li pz 15 -5.651754 1 Li px + 74 -1.903600 5 Li px 134 1.888024 7 Li pz + 127 -1.486225 7 Li s 69 1.408646 5 Li s + 52 -1.340379 4 H s 32 1.179682 2 H s - Vector 73 Occ=0.000000D+00 E= 2.414527D-01 - MO Center= -5.7D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.415614D-01 + MO Center= -6.0D-01, -1.5D+00, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.222080 4 H s 33 5.176954 2 H s - 127 -2.420329 7 Li s 69 2.396767 5 Li s - 52 -1.583336 4 H s 32 1.418352 2 H s - 95 1.164611 6 Li px 97 -1.166449 6 Li pz - 68 1.130025 5 Li pz 128 -1.128465 7 Li px + 53 -5.276195 4 H s 33 4.956557 2 H s + 69 2.371664 5 Li s 127 -2.361580 7 Li s + 32 1.441357 2 H s 52 -1.422865 4 H s + 97 -1.191108 6 Li pz 128 -1.160305 7 Li px + 68 1.128490 5 Li pz 72 1.131550 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.658186D-01 - MO Center= -1.6D-01, -1.4D+00, -1.3D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.638456D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.561586 6 Li s 14 -1.391014 1 Li s - 116 -1.165291 6 Li dyz 113 -1.127015 6 Li dxy - 28 -1.046190 1 Li dyz 25 -1.022469 1 Li dxy - 33 -0.826036 2 H s 27 -0.794867 1 Li dyy - 26 0.786682 1 Li dxz 115 -0.689934 6 Li dyy + 102 2.003105 6 Li s 25 -1.517007 1 Li dxy + 28 -1.476324 1 Li dyz 113 -1.407796 6 Li dxy + 116 -1.399465 6 Li dyz 73 -0.797527 5 Li s + 131 -0.754051 7 Li s 8 -0.749123 1 Li py + 96 0.575824 6 Li py 14 -0.381697 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.758483D-01 - MO Center= -8.7D-01, -1.8D+00, -8.7D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.763905D-01 + MO Center= -9.6D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.382288 2 H s 53 -3.221449 4 H s - 32 2.223679 2 H s 52 -1.918984 4 H s - 95 1.290807 6 Li px 97 -1.066800 6 Li pz - 25 -1.057894 1 Li dxy 28 1.034516 1 Li dyz - 124 -1.004940 7 Li px 145 0.988634 7 Li dyz + 28 -1.600049 1 Li dyz 25 1.546340 1 Li dxy + 33 1.518064 2 H s 53 -1.485526 4 H s + 145 -1.112607 7 Li dyz 84 1.101284 5 Li dxy + 52 -0.938153 4 H s 32 0.914778 2 H s + 87 -0.686795 5 Li dyz 142 0.666407 7 Li dxy - Vector 76 Occ=0.000000D+00 E= 2.791039D-01 - MO Center= -7.1D-01, -1.5D+00, -7.2D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.787543D-01 + MO Center= -6.8D-01, -1.5D+00, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.957518 2 H s 53 -7.612453 4 H s - 32 4.959035 2 H s 52 -4.730331 4 H s - 95 2.961267 6 Li px 97 -2.553556 6 Li pz - 73 2.452387 5 Li s 124 -2.372182 7 Li px - 7 2.248624 1 Li px 131 -2.255225 7 Li s + 33 8.647465 2 H s 53 -8.113045 4 H s + 32 5.439052 2 H s 52 -4.974744 4 H s + 97 -2.984501 6 Li pz 95 2.933253 6 Li px + 124 -2.620422 7 Li px 131 -2.547324 7 Li s + 9 -2.410571 1 Li pz 68 2.408363 5 Li pz - Vector 77 Occ=0.000000D+00 E= 2.883109D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.870808D-01 + MO Center= -2.2D-02, -1.3D+00, -5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.743180 2 H s 53 5.768482 4 H s - 52 4.954156 4 H s 32 4.830972 2 H s - 10 -4.566363 1 Li s 94 -4.516688 6 Li s - 65 -3.005699 5 Li s 123 -2.869601 7 Li s - 68 -2.838428 5 Li pz 124 -2.749441 7 Li px + 33 5.035486 2 H s 53 5.054672 4 H s + 94 -5.060502 6 Li s 32 4.717026 2 H s + 52 4.663066 4 H s 10 -3.678394 1 Li s + 95 3.152138 6 Li px 97 3.110359 6 Li pz + 123 -2.828565 7 Li s 124 -2.762095 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.992592D-01 - MO Center= -1.8D-01, -1.2D+00, -7.4D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.959513D-01 + MO Center= -2.5D-01, -1.3D+00, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.109752 1 Li s 102 -11.636934 6 Li s - 10 -5.015613 1 Li s 6 -4.603277 1 Li s - 94 4.370486 6 Li s 9 -4.065424 1 Li pz - 97 -3.831002 6 Li pz 7 -3.705025 1 Li px - 95 -3.693909 6 Li px 131 -3.399394 7 Li s + 14 17.662073 1 Li s 102 -11.493872 6 Li s + 10 -5.583385 1 Li s 6 -4.894811 1 Li s + 7 -4.240325 1 Li px 9 -4.010905 1 Li pz + 95 -3.458491 6 Li px 94 3.389224 6 Li s + 97 -3.324755 6 Li pz 114 3.042989 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.157040D-01 - MO Center= -4.9D-01, -1.5D+00, -5.6D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.154081D-01 + MO Center= -4.9D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.208259 2 H s 53 -10.123439 4 H s - 69 6.613163 5 Li s 127 -6.631852 7 Li s - 32 5.321885 2 H s 52 -5.188208 4 H s - 65 4.228420 5 Li s 123 -4.157064 7 Li s - 97 -3.737958 6 Li pz 124 -3.725765 7 Li px + 53 -10.304095 4 H s 33 10.081426 2 H s + 69 6.692672 5 Li s 127 -6.598369 7 Li s + 52 -5.349150 4 H s 32 5.159305 2 H s + 65 4.242121 5 Li s 123 -4.177336 7 Li s + 68 3.868269 5 Li pz 97 -3.737747 6 Li pz - Vector 80 Occ=0.000000D+00 E= 3.425136D-01 - MO Center= -3.8D-01, -2.9D-01, -2.8D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402463D-01 + MO Center= -3.5D-01, 1.2D-02, -4.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.738171 1 Li s 131 -5.381332 7 Li s - 73 -5.042462 5 Li s 123 3.491847 7 Li s - 65 3.396836 5 Li s 53 -3.149431 4 H s - 33 -3.059576 2 H s 69 2.988574 5 Li s - 127 2.988932 7 Li s 10 -2.764518 1 Li s + 14 10.809539 1 Li s 73 -5.443154 5 Li s + 131 -5.232645 7 Li s 53 -3.968936 4 H s + 33 -3.627248 2 H s 65 3.622136 5 Li s + 123 3.433396 7 Li s 69 3.241799 5 Li s + 127 2.995613 7 Li s 10 -2.722852 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.588050D-01 - MO Center= -2.6D-01, -1.4D-01, -2.8D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.592508D-01 + MO Center= -1.0D-01, -2.4D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.888313 6 Li s 131 -4.424473 7 Li s - 73 -3.818954 5 Li s 53 -2.875329 4 H s - 33 -2.790851 2 H s 10 -1.995347 1 Li s - 14 1.868388 1 Li s 6 -1.806120 1 Li s - 127 1.776162 7 Li s 94 -1.759664 6 Li s + 102 5.497435 6 Li s 73 -3.888986 5 Li s + 131 -3.669449 7 Li s 14 2.577328 1 Li s + 33 -2.583791 2 H s 53 -2.414249 4 H s + 10 -2.153979 1 Li s 6 -1.839970 1 Li s + 94 -1.753678 6 Li s 127 1.753875 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.657715D-01 - MO Center= -2.8D-02, 1.4D+00, 1.8D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.630871D-01 + MO Center= -2.7D-01, 5.6D-01, -2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.182872 6 Li s 73 -5.131306 5 Li s - 131 -5.017156 7 Li s 53 3.762965 4 H s - 33 3.716739 2 H s 14 -3.481290 1 Li s - 98 -2.564054 6 Li s 103 -2.339380 6 Li px - 105 -2.273015 6 Li pz 42 1.324828 3 H s + 102 10.981770 6 Li s 131 -4.495901 7 Li s + 73 -4.090033 5 Li s 33 3.887533 2 H s + 53 3.851228 4 H s 98 -2.545628 6 Li s + 14 -1.944826 1 Li s 103 -1.900209 6 Li px + 105 -1.850042 6 Li pz 10 -1.357475 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.747720D-01 - MO Center= -4.3D-01, -1.4D+00, -3.1D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.750643D-01 + MO Center= -2.6D-01, -1.2D+00, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.198749 1 Li s 131 -3.525027 7 Li s - 73 -3.231999 5 Li s 94 -2.927381 6 Li s - 98 -1.920605 6 Li s 102 1.636703 6 Li s - 10 1.520794 1 Li s 115 1.357292 6 Li dyy - 126 -1.250617 7 Li pz 66 -1.171445 5 Li px + 14 5.320613 1 Li s 131 -4.062961 7 Li s + 73 -3.777493 5 Li s 94 -3.081640 6 Li s + 102 2.713567 6 Li s 98 -2.252996 6 Li s + 115 1.477379 6 Li dyy 10 1.318396 1 Li s + 126 -1.288967 7 Li pz 66 -1.259272 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.818432D-01 - MO Center= -2.1D-01, -1.4D+00, -3.7D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.819590D-01 + MO Center= -2.1D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.349217 5 Li s 131 -12.282104 7 Li s - 53 -5.635507 4 H s 33 5.556676 2 H s - 17 5.349602 1 Li pz 15 -5.219010 1 Li px - 65 -2.448137 5 Li s 123 2.325734 7 Li s - 52 -2.215527 4 H s 32 2.174429 2 H s + 73 12.507372 5 Li s 131 -12.404365 7 Li s + 53 -5.679364 4 H s 33 5.583483 2 H s + 17 5.378762 1 Li pz 15 -5.327277 1 Li px + 123 2.398380 7 Li s 65 -2.338700 5 Li s + 32 2.238364 2 H s 52 -2.193534 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882393D-01 - MO Center= 2.6D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879287D-01 + MO Center= 2.6D-01, -9.5D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.322393 6 Li s 96 -1.061980 6 Li py - 92 0.914498 6 Li py 73 -0.884468 5 Li s - 100 0.659852 6 Li py 67 -0.600082 5 Li py - 63 0.526932 5 Li py 125 -0.525687 7 Li py - 121 0.491027 7 Li py 97 0.469191 6 Li pz + 96 1.101941 6 Li py 92 -0.906311 6 Li py + 131 -0.821933 7 Li s 102 0.804113 6 Li s + 100 -0.670350 6 Li py 33 0.628754 2 H s + 125 0.562714 7 Li py 67 0.554201 5 Li py + 121 -0.518406 7 Li py 63 -0.509466 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.901226D-01 - MO Center= -6.0D-02, -1.4D+00, -9.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897731D-01 + MO Center= -3.3D-01, -1.3D+00, -5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.975775 6 Li s 14 -2.553583 1 Li s - 33 -1.461020 2 H s 94 -1.283217 6 Li s - 66 1.118244 5 Li px 126 0.970145 7 Li pz - 15 -0.909129 1 Li px 53 -0.765536 4 H s - 13 0.712695 1 Li pz 115 0.706415 6 Li dyy + 102 4.790284 6 Li s 14 -2.914932 1 Li s + 94 -1.515843 6 Li s 73 -1.196566 5 Li s + 17 -1.033400 1 Li pz 66 1.012075 5 Li px + 126 1.010884 7 Li pz 33 -0.991613 2 H s + 105 -0.952911 6 Li pz 103 -0.900009 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.937627D-01 - MO Center= -2.7D-01, -1.1D+00, 4.1D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.937439D-01 + MO Center= -1.0D-02, -1.3D+00, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.540207 4 H s 33 -2.210885 2 H s - 131 1.314561 7 Li s 73 -1.128702 5 Li s - 11 -0.995954 1 Li px 13 0.809771 1 Li pz - 141 0.761253 7 Li dxx 31 -0.748870 2 H s - 99 -0.740364 6 Li px 51 0.679859 4 H s + 33 2.648263 2 H s 53 -2.249124 4 H s + 131 -1.438771 7 Li s 73 1.218225 5 Li s + 11 0.925226 1 Li px 13 -0.904608 1 Li pz + 141 -0.803148 7 Li dxx 31 0.752092 2 H s + 99 0.737330 6 Li px 51 -0.690313 4 H s - Vector 88 Occ=0.000000D+00 E= 4.093131D-01 - MO Center= 1.3D+00, -1.3D+00, -2.0D+00, r^2= 9.3D+00 + Vector 88 Occ=0.000000D+00 E= 4.091693D-01 + MO Center= -3.8D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.196906 5 Li py 63 -1.001212 5 Li py - 71 -0.853683 5 Li py 33 0.815197 2 H s - 53 0.723108 4 H s 95 0.708487 6 Li px - 97 0.665849 6 Li pz 92 0.635887 6 Li py - 100 0.596704 6 Li py 68 -0.573884 5 Li pz + 96 1.016754 6 Li py 125 -0.907512 7 Li py + 92 -0.790293 6 Li py 121 0.765248 7 Li py + 100 -0.758157 6 Li py 67 -0.713911 5 Li py + 129 0.681766 7 Li py 63 0.618209 5 Li py + 71 0.568614 5 Li py 104 0.426468 6 Li py - Vector 89 Occ=0.000000D+00 E= 4.100674D-01 - MO Center= -2.2D+00, -1.4D+00, 1.2D+00, r^2= 9.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.097237D-01 + MO Center= -4.1D-01, -1.5D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.275623 7 Li py 121 -1.040688 7 Li py - 129 -0.859173 7 Li py 53 0.853909 4 H s - 97 0.668500 6 Li pz 25 0.596371 1 Li dxy - 124 -0.504131 7 Li px 33 0.481256 2 H s - 92 0.468349 6 Li py 67 -0.458654 5 Li py + 67 1.228984 5 Li py 125 -1.089476 7 Li py + 63 -0.954063 5 Li py 121 0.833110 7 Li py + 71 -0.736079 5 Li py 129 0.628289 7 Li py + 28 0.518289 1 Li dyz 25 -0.479608 1 Li dxy + 75 0.291778 5 Li py 145 0.258703 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.137305D-01 - MO Center= 9.3D-02, -1.2D+00, 1.3D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.129818D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.511440 4 H s 33 4.099934 2 H s - 26 3.174533 1 Li dxz 97 2.962677 6 Li pz - 95 2.768582 6 Li px 7 2.620378 1 Li px - 117 -2.540014 6 Li dzz 112 -2.475849 6 Li dxx - 9 2.444972 1 Li pz 114 -2.223275 6 Li dxz + 33 4.548989 2 H s 53 4.351076 4 H s + 26 3.401887 1 Li dxz 95 3.276329 6 Li px + 97 3.109869 6 Li pz 112 -2.740609 6 Li dxx + 7 2.708380 1 Li px 9 2.672435 1 Li pz + 117 -2.678045 6 Li dzz 114 -2.569591 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.322671D-01 - MO Center= -3.0D-01, -1.3D+00, -1.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.322183D-01 + MO Center= -1.9D-01, -1.3D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.249466 2 H s 53 -4.956022 4 H s - 95 3.265513 6 Li px 32 2.963564 2 H s - 97 -2.890317 6 Li pz 127 -2.606355 7 Li s - 73 -2.569967 5 Li s 52 -2.555927 4 H s - 69 2.369366 5 Li s 131 2.375897 7 Li s + 33 5.685818 2 H s 53 -5.569766 4 H s + 97 -3.203373 6 Li pz 95 3.001972 6 Li px + 32 2.836278 2 H s 52 -2.757182 4 H s + 69 2.576134 5 Li s 73 -2.571686 5 Li s + 127 -2.535320 7 Li s 131 2.511523 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.477303D-01 - MO Center= -5.7D-01, -8.2D-01, -5.0D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.474560D-01 + MO Center= -5.8D-01, -9.7D-01, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.271807 4 H s 33 6.251665 2 H s - 98 -4.324032 6 Li s 26 -4.039490 1 Li dxz - 68 -3.311147 5 Li pz 124 -3.161080 7 Li px - 88 -2.997170 5 Li dzz 141 -2.930660 7 Li dxx - 52 2.791401 4 H s 146 -2.665401 7 Li dzz + 53 6.693097 4 H s 33 6.570271 2 H s + 98 -4.456422 6 Li s 26 -4.303131 1 Li dxz + 68 -3.282341 5 Li pz 124 -3.159854 7 Li px + 88 -3.011913 5 Li dzz 141 -2.900256 7 Li dxx + 83 -2.699108 5 Li dxx 146 -2.649795 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.530366D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.527478D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.727305 1 Li py 53 -1.610059 4 H s - 33 -1.319385 2 H s 4 -1.214726 1 Li py - 12 -1.164363 1 Li py 98 1.008044 6 Li s - 68 0.767116 5 Li pz 16 0.734596 1 Li py - 124 0.724622 7 Li px 26 0.673337 1 Li dxz + 53 2.468020 4 H s 33 2.403649 2 H s + 98 -1.931753 6 Li s 8 -1.725625 1 Li py + 4 1.245990 1 Li py 12 1.215575 1 Li py + 26 -1.189382 1 Li dxz 68 -1.092250 5 Li pz + 124 -1.048542 7 Li px 88 -0.959482 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.595795D-01 - MO Center= 8.2D-01, 4.0D+00, 8.3D-01, r^2= 4.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.626886D-01 + MO Center= 5.3D-01, 3.6D+00, 5.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.316608 7 Li s 73 1.216228 5 Li s - 9 -0.968702 1 Li pz 7 0.891348 1 Li px - 32 0.855829 2 H s 52 -0.626344 4 H s - 11 -0.470626 1 Li px 13 0.466575 1 Li pz - 66 0.459438 5 Li px 33 0.417950 2 H s + 9 -1.681146 1 Li pz 52 -1.671046 4 H s + 32 1.643132 2 H s 7 1.600927 1 Li px + 13 1.181534 1 Li pz 11 -1.156944 1 Li px + 69 0.986844 5 Li s 127 -0.990146 7 Li s + 33 0.642066 2 H s 53 -0.604686 4 H s - Vector 95 Occ=0.000000D+00 E= 4.736103D-01 - MO Center= -8.2D-01, -1.5D+00, -9.3D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.742429D-01 + MO Center= -7.2D-01, -6.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.118197 7 Li s 73 6.932188 5 Li s - 32 -5.373213 2 H s 33 -5.345261 2 H s - 52 5.149931 4 H s 127 5.169327 7 Li s - 69 -4.836358 5 Li s 53 4.595223 4 H s - 7 -4.208279 1 Li px 9 3.906937 1 Li pz + 73 7.267302 5 Li s 131 -7.208822 7 Li s + 33 -5.146029 2 H s 32 -5.080915 2 H s + 52 5.073442 4 H s 53 5.003832 4 H s + 69 -4.989356 5 Li s 127 4.958987 7 Li s + 9 4.012984 1 Li pz 7 -3.730270 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.923869D-01 - MO Center= -3.2D-01, -1.2D-01, -2.3D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.968351D-01 + MO Center= -4.5D-01, -7.4D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.413166 1 Li dzz 24 3.219067 1 Li dxx - 9 2.836395 1 Li pz 97 2.719898 6 Li pz - 102 2.397757 6 Li s 95 2.198233 6 Li px - 7 2.096921 1 Li px 53 2.018752 4 H s - 6 -1.917183 1 Li s 117 -1.926267 6 Li dzz + 24 3.760114 1 Li dxx 29 3.726002 1 Li dzz + 7 3.199039 1 Li px 102 3.100730 6 Li s + 9 2.981719 1 Li pz 95 2.805939 6 Li px + 97 2.584253 6 Li pz 52 -2.115520 4 H s + 114 -2.121536 6 Li dxz 112 -2.092912 6 Li dxx - Vector 97 Occ=0.000000D+00 E= 5.087572D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980609D-01 + MO Center= 5.9D-01, 2.8D+00, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.648057 6 Li s 33 -5.286454 2 H s - 53 -5.202887 4 H s 94 2.463593 6 Li s - 99 -1.836787 6 Li px 101 -1.803073 6 Li pz - 124 1.724819 7 Li px 68 1.711255 5 Li pz - 88 1.630520 5 Li dzz 141 1.630336 7 Li dxx + 98 5.002828 6 Li s 53 -4.185908 4 H s + 33 -4.086847 2 H s 94 2.262673 6 Li s + 99 -1.456369 6 Li px 101 -1.432789 6 Li pz + 68 1.414180 5 Li pz 124 1.394541 7 Li px + 88 1.351582 5 Li dzz 141 1.354634 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.330739D-01 + MO Center= 7.1D-01, 3.8D+00, 7.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.451718 2 H s 42 3.468549 3 H s + 149 -3.429584 8 H s 53 3.383095 4 H s + 102 -3.269241 6 Li s 98 -3.218192 6 Li s + 14 3.067630 1 Li s 150 2.793175 8 H s + 43 -2.715624 3 H s 32 2.042841 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.359754D-01 + MO Center= -3.6D-01, -1.4D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.516034 5 Li s 131 -3.363245 7 Li s + 124 2.639118 7 Li px 141 2.470147 7 Li dxx + 65 2.394390 5 Li s 68 -2.393392 5 Li pz + 88 -2.354304 5 Li dzz 7 2.254481 1 Li px + 9 -2.137228 1 Li pz 123 -2.123656 7 Li s + + Vector 100 Occ=0.000000D+00 E= 5.390880D-01 + MO Center= 1.0D-01, -4.1D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.046723 4 H s 33 7.785229 2 H s + 52 5.507528 4 H s 98 -5.288110 6 Li s + 32 5.209387 2 H s 102 4.768659 6 Li s + 112 -3.075388 6 Li dxx 117 -2.997211 6 Li dzz + 14 -2.901724 1 Li s 95 2.851273 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.206310D-01 + MO Center= 1.6D-01, -1.4D+00, -2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.449120 4 H s 32 8.993797 2 H s + 97 -3.826863 6 Li pz 95 3.568722 6 Li px + 33 3.343651 2 H s 53 -3.301811 4 H s + 68 3.144795 5 Li pz 65 3.111423 5 Li s + 123 -3.032439 7 Li s 124 -2.873498 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.367870D-01 + MO Center= -6.7D-02, -1.4D+00, 1.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.532805 2 H s 52 7.763121 4 H s + 94 -6.001474 6 Li s 124 -3.605771 7 Li px + 68 -3.430387 5 Li pz 6 -3.354106 1 Li s + 33 3.258359 2 H s 95 3.111313 6 Li px + 53 2.912417 4 H s 97 2.837426 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.646580D-01 + MO Center= -3.0D-02, -1.4D+00, -9.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.830286 2 H py 58 -0.815516 4 H py + 116 -0.438390 6 Li dyz 113 0.430848 6 Li dxy + 142 -0.360505 7 Li dxy 87 0.345554 5 Li dyz + 28 -0.274117 1 Li dyz 25 0.268705 1 Li dxy + 32 0.241731 2 H s 52 0.185969 4 H s + + Vector 104 Occ=0.000000D+00 E= 6.999496D-01 + MO Center= -7.6D-03, -1.4D+00, -5.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.843146 4 H py 38 0.831574 2 H py + 53 -0.495360 4 H s 102 0.493469 6 Li s + 98 0.461230 6 Li s 87 -0.453062 5 Li dyz + 142 -0.448242 7 Li dxy 96 -0.401598 6 Li py + 116 0.379632 6 Li dyz 33 -0.375562 2 H s + + Vector 105 Occ=0.000000D+00 E= 7.590347D-01 + MO Center= -4.1D-01, -1.4D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.953275 2 H s 52 -2.753267 4 H s + 9 -1.736221 1 Li pz 7 1.710494 1 Li px + 24 1.382333 1 Li dxx 29 -1.340114 1 Li dzz + 95 0.920348 6 Li px 39 -0.866086 2 H pz + 57 0.869961 4 H px 97 -0.841143 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.105513D-01 + MO Center= 1.8D-01, -1.3D+00, 1.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.278392 2 H s 53 -1.159575 4 H s + 95 1.051037 6 Li px 117 1.033254 6 Li dzz + 97 -1.025735 6 Li pz 112 -1.028380 6 Li dxx + 32 1.012611 2 H s 52 -0.976960 4 H s + 59 -0.807416 4 H pz 37 0.798076 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.226838D-01 + MO Center= -1.3D-01, -8.3D-01, -1.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.550941 1 Li s 52 -2.442381 4 H s + 32 -2.399554 2 H s 33 1.569958 2 H s + 53 1.536337 4 H s 98 -1.427611 6 Li s + 102 1.403761 6 Li s 14 -1.312378 1 Li s + 7 1.133020 1 Li px 9 1.103363 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.313488D-01 + MO Center= 7.2D-01, 4.0D+00, 7.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.578631 6 Li s 98 -1.609374 6 Li s + 53 1.379991 4 H s 33 1.364619 2 H s + 131 -0.978472 7 Li s 73 -0.922189 5 Li s + 6 0.806377 1 Li s 148 -0.725174 8 H s + 41 -0.711061 3 H s 32 -0.693912 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.528990D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.846868 3 H px 49 -0.846977 3 H pz + 154 -0.847151 8 H px 156 0.846913 8 H pz + 33 0.322711 2 H s 53 -0.312749 4 H s + 32 0.273671 2 H s 52 -0.265847 4 H s + 95 0.160655 6 Li px 97 -0.161420 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.537072D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.182799 3 H py 155 -1.183109 8 H py + 102 -0.513254 6 Li s 94 -0.390253 6 Li s + 73 0.378245 5 Li s 131 0.377954 7 Li s + 52 0.331604 4 H s 32 0.327355 2 H s + 14 -0.247030 1 Li s 10 0.184892 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.918819D-01 + MO Center= -1.5D-01, -1.4D+00, -1.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.608312 7 Li s 65 1.548796 5 Li s + 94 -1.108420 6 Li s 127 1.019182 7 Li s + 33 -0.982024 2 H s 98 -0.980242 6 Li s + 115 0.984627 6 Li dyy 53 -0.968952 4 H s + 69 0.963201 5 Li s 37 0.698878 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115060D+00 + MO Center= -2.1D-01, -1.4D+00, -5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.974641 5 Li dxy 139 -0.869435 7 Li dyz + 81 0.768446 5 Li dyz 136 -0.713924 7 Li dxy + 110 -0.660576 6 Li dyz 107 0.549358 6 Li dxy + 84 -0.437454 5 Li dxy 145 0.392296 7 Li dyz + 87 -0.242480 5 Li dyz 142 0.225938 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.119174D+00 + MO Center= -2.9D-01, -1.4D+00, 1.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.883221 7 Li dyz 107 0.864372 6 Li dxy + 110 0.799340 6 Li dyz 78 -0.782645 5 Li dxy + 136 -0.673970 7 Li dxy 81 -0.583949 5 Li dyz + 113 -0.423070 6 Li dxy 116 -0.404790 6 Li dyz + 145 0.403548 7 Li dyz 84 0.356170 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.127186D+00 + MO Center= -1.1D+00, -1.5D+00, 1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.913254 6 Li s 98 1.500399 6 Li s + 102 -1.497861 6 Li s 33 -1.238627 2 H s + 137 0.835922 7 Li dxz 95 -0.774321 6 Li px + 32 -0.742513 2 H s 73 0.683796 5 Li s + 140 0.680231 7 Li dzz 115 -0.657915 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130559D+00 + MO Center= -1.0D-01, -1.5D+00, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.370465 4 H s 33 2.223662 2 H s + 131 1.735831 7 Li s 73 -1.601798 5 Li s + 52 -1.114905 4 H s 32 1.004479 2 H s + 79 0.987657 5 Li dxz 97 -0.881291 6 Li pz + 137 -0.825178 7 Li dxz 68 0.762255 5 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.134225D+00 + MO Center= 2.5D-01, -1.4D+00, 2.0D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.028290 6 Li dyz 78 1.013531 5 Li dxy + 107 0.953468 6 Li dxy 139 0.901730 7 Li dyz + 102 0.766471 6 Li s 116 -0.614898 6 Li dyz + 113 -0.592506 6 Li dxy 84 -0.507577 5 Li dxy + 145 -0.447101 7 Li dyz 73 -0.332577 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140250D+00 + MO Center= -7.7D-02, -1.4D+00, 1.0D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.991938 7 Li dyz 107 -0.944982 6 Li dxy + 78 0.907700 5 Li dxy 110 0.844244 6 Li dyz + 145 0.518848 7 Li dyz 84 -0.480626 5 Li dxy + 81 -0.418875 5 Li dyz 136 0.395243 7 Li dxy + 113 0.372202 6 Li dxy 116 -0.309391 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.143653D+00 + MO Center= -5.0D-01, -1.5D+00, -5.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.191071 1 Li s 14 -3.949764 1 Li s + 10 1.965683 1 Li s 27 -1.651799 1 Li dyy + 73 1.591037 5 Li s 131 1.533884 7 Li s + 123 -1.005613 7 Li s 29 -0.908226 1 Li dzz + 24 -0.900340 1 Li dxx 23 -0.884651 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146080D+00 + MO Center= 3.5D-01, -1.3D+00, 2.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.520218 6 Li s 6 -2.734763 1 Li s + 65 2.366864 5 Li s 123 2.272290 7 Li s + 53 -2.015397 4 H s 98 1.986760 6 Li s + 102 -1.808771 6 Li s 33 -1.791759 2 H s + 14 1.689007 1 Li s 115 -1.685012 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160899D+00 + MO Center= -2.5D-01, -1.4D+00, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.872154 4 H s 33 2.835059 2 H s + 65 2.804388 5 Li s 123 -2.780138 7 Li s + 32 1.801268 2 H s 52 -1.784797 4 H s + 69 1.456481 5 Li s 127 -1.393666 7 Li s + 97 -0.972093 6 Li pz 135 0.976432 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.167143D+00 + MO Center= -6.0D-01, -1.5D+00, -4.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.215319 7 Li dxy 81 1.191276 5 Li dyz + 102 0.739113 6 Li s 142 -0.613753 7 Li dxy + 87 -0.602058 5 Li dyz 139 -0.534865 7 Li dyz + 78 -0.492067 5 Li dxy 107 0.468809 6 Li dxy + 110 0.454328 6 Li dyz 73 -0.361816 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174959D+00 + MO Center= 5.6D-01, -1.3D+00, 6.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.850967 1 Li s 94 -1.785725 6 Li s + 108 1.785441 6 Li dxz 123 1.541656 7 Li s + 114 -1.518014 6 Li dxz 14 -1.335938 1 Li s + 65 1.331485 5 Li s 102 1.001573 6 Li s + 97 0.735989 6 Li pz 95 0.720174 6 Li px + + Vector 123 Occ=0.000000D+00 E= 1.179154D+00 + MO Center= -5.7D-02, -1.4D+00, -1.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.084730 5 Li dyz 136 -1.046623 7 Li dxy + 110 0.861351 6 Li dyz 107 -0.831520 6 Li dxy + 87 -0.608710 5 Li dyz 142 0.591481 7 Li dxy + 116 -0.541833 6 Li dyz 113 0.520533 6 Li dxy + 139 0.329286 7 Li dyz 78 -0.324918 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191561D+00 + MO Center= -7.6D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.684900 5 Li s 123 -2.591362 7 Li s + 69 1.910287 5 Li s 127 -1.875115 7 Li s + 73 -1.746983 5 Li s 131 1.707057 7 Li s + 13 1.214700 1 Li pz 11 -1.199759 1 Li px + 86 -1.029097 5 Li dyy 85 -1.008684 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196523D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340275 1 Li dxy 22 1.346409 1 Li dyz + 25 -0.772331 1 Li dxy 28 -0.775324 1 Li dyz + 14 -0.442114 1 Li s 94 -0.417677 6 Li s + 102 0.367577 6 Li s 6 0.350084 1 Li s + 20 -0.329530 1 Li dxz 27 -0.266766 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205402D+00 + MO Center= -9.3D-01, -1.5D+00, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.290800 6 Li s 6 -3.794841 1 Li s + 10 -1.806986 1 Li s 112 -1.779912 6 Li dxx + 117 -1.783666 6 Li dzz 115 -1.698707 6 Li dyy + 27 1.676642 1 Li dyy 65 -1.654293 5 Li s + 26 -1.599619 1 Li dxz 123 -1.573264 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244736D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.414606 1 Li dxy 22 -1.414326 1 Li dyz + 25 -0.958806 1 Li dxy 28 0.961246 1 Li dyz + 145 0.382491 7 Li dyz 84 -0.376585 5 Li dxy + 87 0.223649 5 Li dyz 142 -0.216819 7 Li dxy + 67 0.205228 5 Li py 125 -0.204261 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276525D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.977361 5 Li s 131 -1.852978 7 Li s + 17 1.173851 1 Li pz 15 -1.165175 1 Li px + 33 1.006674 2 H s 52 0.953986 4 H s + 23 0.888692 1 Li dzz 18 -0.883400 1 Li dxx + 53 -0.839274 4 H s 32 -0.799129 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.330956D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.090814 5 Li s 123 5.068775 7 Li s + 14 4.157270 1 Li s 6 -3.587006 1 Li s + 94 -2.072911 6 Li s 131 -1.866396 7 Li s + 73 -1.797525 5 Li s 27 1.713792 1 Li dyy + 26 1.507070 1 Li dxz 33 -1.430213 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344183D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.420138 3 H s 148 -6.418996 8 H s + 47 2.782084 3 H px 49 2.789040 3 H pz + 154 2.782485 8 H px 156 2.789447 8 H pz + 14 1.660068 1 Li s 65 1.318130 5 Li s + 123 1.320651 7 Li s 149 -1.036679 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411750D+00 + MO Center= -3.5D-01, -1.4D+00, -5.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.543950 5 Li s 123 5.153173 7 Li s + 94 -3.349575 6 Li s 83 -2.225740 5 Li dxx + 146 -2.075315 7 Li dzz 86 -2.064253 5 Li dyy + 88 -1.985423 5 Li dzz 98 -1.932871 6 Li s + 144 -1.924354 7 Li dyy 141 -1.849535 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.452049D+00 + MO Center= -2.6D-01, -1.4D+00, -3.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -10.201633 7 Li s 65 9.394141 5 Li s + 141 3.721001 7 Li dxx 146 3.734804 7 Li dzz + 144 3.493606 7 Li dyy 83 -3.436304 5 Li dxx + 88 -3.442947 5 Li dzz 86 -3.211306 5 Li dyy + 135 2.155654 7 Li dxx 82 -1.996024 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.508005D+00 + MO Center= -4.5D-01, -1.5D+00, -5.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.241687 5 Li s 123 11.711022 7 Li s + 6 7.533316 1 Li s 94 6.448815 6 Li s + 88 -4.981864 5 Li dzz 141 -4.772592 7 Li dxx + 33 4.731796 2 H s 53 4.738002 4 H s + 83 -4.221140 5 Li dxx 86 -4.203335 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535749D+00 + MO Center= 5.3D-01, -1.3D+00, 4.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.210073 6 Li s 112 -6.960017 6 Li dxx + 117 -6.950408 6 Li dzz 115 -6.253354 6 Li dyy + 6 6.121042 1 Li s 65 -6.109048 5 Li s + 123 -5.669066 7 Li s 109 -3.657099 6 Li dyy + 90 -3.404465 6 Li s 106 -3.024512 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542977D+00 + MO Center= -5.1D-01, -1.5D+00, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.597716 7 Li s 65 12.321192 5 Li s + 141 4.623460 7 Li dxx 88 -4.530085 5 Li dzz + 146 4.275125 7 Li dzz 83 -4.170954 5 Li dxx + 144 4.021192 7 Li dyy 86 -3.937381 5 Li dyy + 138 2.398640 7 Li dyy 80 -2.339844 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631695D+00 + MO Center= -8.1D-01, -1.5D+00, -8.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.335563 1 Li s 24 -7.761493 1 Li dxx + 29 -7.777665 1 Li dzz 94 -7.689367 6 Li s + 27 -6.472791 1 Li dyy 21 -3.979497 1 Li dyy + 2 -3.660494 1 Li s 112 3.514636 6 Li dxx + 117 3.517465 6 Li dzz 18 -3.252671 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.249812D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.013606 6 Li s 131 -1.433788 7 Li s + 148 -1.435890 8 H s 41 -1.423510 3 H s + 73 -1.393336 5 Li s 33 1.183586 2 H s + 53 1.175863 4 H s 147 1.125746 8 H s + 40 1.120017 3 H s 42 1.042666 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368382D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.712454 3 H s 148 -3.702118 8 H s + 102 2.089601 6 Li s 42 -1.973244 3 H s + 149 1.971277 8 H s 14 -1.652315 1 Li s + 150 -1.367566 8 H s 43 1.334791 3 H s + 40 -1.101325 3 H s 147 1.095100 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430749D+00 + MO Center= 1.4D-01, -1.4D+00, -1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.251922 4 H s 32 4.649639 2 H s + 51 -2.354601 4 H s 31 -2.075101 2 H s + 68 -1.739344 5 Li pz 124 -1.537826 7 Li px + 53 1.425889 4 H s 97 1.407209 6 Li pz + 33 1.327427 2 H s 117 -1.331412 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.447324D+00 + MO Center= -1.4D-01, -1.4D+00, 1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.278521 2 H s 52 -4.570157 4 H s + 31 -2.312626 2 H s 51 2.013098 4 H s + 95 1.735291 6 Li px 33 1.560814 2 H s + 97 -1.568060 6 Li pz 124 -1.562895 7 Li px + 68 1.341348 5 Li pz 30 1.256704 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.237188D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.961658 6 Li s 41 -0.561417 3 H s + 148 -0.548498 8 H s 153 0.518488 8 H pz + 44 -0.515325 3 H px 46 -0.516613 3 H pz + 151 0.517173 8 H px 98 -0.439163 6 Li s + 131 -0.434247 7 Li s 73 -0.423342 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543826D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.751109 7 Li s 73 0.740309 5 Li s + 44 0.592710 3 H px 46 -0.591808 3 H pz + 151 0.588502 8 H px 153 -0.587536 8 H pz + 47 -0.285078 3 H px 49 0.284661 3 H pz + 154 -0.281719 8 H px 156 0.281237 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564265D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.400262 6 Li s 33 -1.146897 2 H s + 53 -1.136321 4 H s 45 -0.826697 3 H py + 152 -0.830463 8 H py 48 0.407305 3 H py + 155 0.406892 8 H py 14 0.341203 1 Li s + 99 -0.342612 6 Li px 101 -0.339254 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698066D+00 + MO Center= -5.4D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.878884 2 H py 55 -0.875294 4 H py + 38 -0.553532 2 H py 58 0.550177 4 H py + 116 0.132871 6 Li dyz 113 -0.130813 6 Li dxy + 87 -0.102471 5 Li dyz 142 0.102840 7 Li dxy + 28 0.075959 1 Li dyz 34 -0.075890 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.722547D+00 + MO Center= 2.7D-03, -1.4D+00, -1.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.879171 2 H py 55 0.881809 4 H py + 38 -0.569679 2 H py 58 -0.570246 4 H py + 96 0.148832 6 Li py 98 -0.138255 6 Li s + 53 0.135837 4 H s 87 0.134678 5 Li dyz + 142 0.133809 7 Li dxy 116 -0.105229 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.825907D+00 + MO Center= 8.1D-02, -1.4D+00, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.500633 1 Li s 54 -0.885962 4 H px + 36 -0.773493 2 H pz 57 0.666017 4 H px + 7 0.620609 1 Li px 10 -0.608911 1 Li s + 39 0.581957 2 H pz 52 -0.566582 4 H s + 9 0.529536 1 Li pz 102 0.479388 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.837782D+00 + MO Center= -1.4D-01, -1.4D+00, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.947003 2 H pz 131 0.934419 7 Li s + 73 -0.924641 5 Li s 54 -0.849692 4 H px + 32 0.729124 2 H s 39 -0.720453 2 H pz + 52 -0.691820 4 H s 9 -0.667614 1 Li pz + 57 0.645145 4 H px 7 0.589395 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.848722D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.644434 8 H px 44 0.640665 3 H px + 153 0.643722 8 H pz 46 -0.639926 3 H pz + 47 -0.465773 3 H px 49 0.465227 3 H pz + 154 0.467400 8 H px 156 -0.466893 8 H pz + 73 0.076719 5 Li s 131 -0.073369 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849478D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901250 3 H py 152 -0.896316 8 H py + 48 -0.655685 3 H py 155 0.651321 8 H py + 102 0.213939 6 Li s 131 -0.150932 7 Li s + 73 -0.145271 5 Li s 151 0.095924 8 H px + 44 -0.093016 3 H px 153 0.089871 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.995168D+00 + MO Center= 3.6D-01, -1.4D+00, -4.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.415044 5 Li s 56 -1.053856 4 H pz + 59 0.957964 4 H pz 123 -0.937791 7 Li s + 34 0.751810 2 H px 37 -0.686434 2 H px + 94 -0.529702 6 Li s 131 0.448231 7 Li s + 73 -0.429563 5 Li s 86 -0.426103 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.004234D+00 + MO Center= -3.3D-01, -1.4D+00, 4.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.826472 6 Li s 123 -1.485916 7 Li s + 65 -1.043026 5 Li s 34 0.968950 2 H px + 37 -0.889627 2 H px 115 -0.779145 6 Li dyy + 56 0.635285 4 H pz 117 -0.621447 6 Li dzz + 6 0.581518 1 Li s 59 -0.581928 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.316550D+00 + MO Center= -2.5D-01, -1.4D+00, -2.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.123687 6 Li s 123 2.968855 7 Li s + 65 2.918810 5 Li s 6 -1.555821 1 Li s + 33 -0.971589 2 H s 53 -0.952933 4 H s + 89 -0.929739 6 Li s 118 -0.860769 7 Li s + 60 -0.843995 5 Li s 90 0.742228 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338072D+00 + MO Center= -7.0D-01, -1.5D+00, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.332359 5 Li s 123 -3.321033 7 Li s + 60 -1.140499 5 Li s 118 1.138140 7 Li s + 61 0.909625 5 Li s 119 -0.908677 7 Li s + 73 0.857503 5 Li s 131 -0.854184 7 Li s + 83 -0.834361 5 Li dxx 86 -0.833954 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372098D+00 + MO Center= -7.8D-01, -1.5D+00, -8.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.288766 1 Li s 65 1.651876 5 Li s + 123 1.594491 7 Li s 1 -1.233668 1 Li s + 102 -1.040574 6 Li s 2 1.019981 1 Li s + 98 0.856429 6 Li s 27 -0.821374 1 Li dyy + 24 -0.769301 1 Li dxx 29 -0.767342 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.428059D+00 + MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.653164 1 Li s 94 2.643341 6 Li s + 89 -1.194908 6 Li s 90 1.072786 6 Li s + 1 -0.862780 1 Li s 106 -0.711634 6 Li dxx + 111 -0.708094 6 Li dzz 27 -0.692234 1 Li dyy + 24 -0.673408 1 Li dxx 2 0.668118 1 Li s + + Vector 156 Occ=0.000000D+00 E= 6.039323D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641819 3 H s 148 -1.643592 8 H s + 47 0.930157 3 H px 49 0.932480 3 H pz + 154 0.929440 8 H px 156 0.931754 8 H pz + 44 -0.817425 3 H px 46 -0.819465 3 H pz + 151 -0.816574 8 H px 153 -0.818606 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.782059D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781623D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586976 5 Li s 61 0.436827 5 Li s + 118 0.586961 7 Li s 119 0.436876 7 Li s + 123 0.069138 7 Li s 33 0.055345 2 H s + 131 -0.051434 7 Li s 141 -0.039686 7 Li dxx + 146 -0.034383 7 Li dzz 144 -0.032114 7 Li dyy + 98 -0.029612 6 Li s 32 0.028248 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780584D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781139D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586971 7 Li s 119 0.436777 7 Li s + 60 0.586964 5 Li s 61 0.436855 5 Li s + 65 0.069542 5 Li s 53 0.054001 4 H s + 73 -0.050549 5 Li s 88 -0.039949 5 Li dzz + 83 -0.034360 5 Li dxx 86 -0.032143 5 Li dyy + 98 -0.029356 6 Li s 52 0.028216 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771952D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772098D+00 + MO Center= 9.8D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434277 6 Li s + 89 0.587385 6 Li s 90 0.434264 6 Li s + 94 0.075049 6 Li s 33 0.048944 2 H s + 53 0.048007 4 H s 112 -0.045705 6 Li dxx + 117 -0.045702 6 Li dzz 115 -0.037641 6 Li dyy + 102 -0.030974 6 Li s 32 0.025919 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751611D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751526D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432846 1 Li s + 1 0.587407 1 Li s 2 0.432855 1 Li s + 6 0.100101 1 Li s 29 -0.049579 1 Li dzz + 24 -0.049308 1 Li dxx 27 -0.041057 1 Li dyy + 14 -0.039471 1 Li s 98 -0.027219 6 Li s + 10 0.025615 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.417686D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365942D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246447 3 H s 148 0.247148 8 H s - 102 0.209646 6 Li s 42 0.200055 3 H s - 40 0.182393 3 H s 147 0.181726 8 H s - 149 0.177975 8 H s + 41 0.247211 3 H s 148 0.247553 8 H s + 42 0.191992 3 H s 40 0.182191 3 H s + 147 0.181854 8 H s 149 0.182579 8 H s + 102 0.148976 6 Li s 73 -0.067238 5 Li s + 131 -0.065622 7 Li s 98 0.058381 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899607D-01 - MO Center= -7.6D-02, -1.3D+00, -9.9D-02, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.901143D-01 + MO Center= -8.4D-02, -1.4D+00, 4.2D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.349383 4 H s 32 0.347490 2 H s - 31 0.165085 2 H s 51 0.165886 4 H s - 6 0.162469 1 Li s + 32 0.358888 2 H s 52 0.338763 4 H s + 31 0.169817 2 H s 6 0.163172 1 Li s + 51 0.161267 4 H s 94 0.145106 6 Li s + 30 0.118521 2 H s 50 0.112724 4 H s + 90 -0.084386 6 Li s 123 0.082092 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.629394D-01 - MO Center= -8.4D-02, -1.3D+00, -8.6D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630584D-01 + MO Center= 1.7D-02, -1.4D+00, -9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.373147 2 H s 52 -0.369385 4 H s - 31 0.186177 2 H s 51 -0.185214 4 H s + 52 -0.377193 4 H s 32 0.363543 2 H s + 51 -0.189484 4 H s 31 0.182181 2 H s + 65 -0.130398 5 Li s 50 -0.127061 4 H s + 123 0.124444 7 Li s 30 0.121967 2 H s + 61 0.059134 5 Li s 119 -0.057060 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.581003D-01 - MO Center= 4.6D-02, -1.7D+00, -2.0D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.581051D-01 + MO Center= -1.4D+00, -1.5D+00, -5.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.526183 5 Li s 65 0.485532 5 Li s - 127 0.381771 7 Li s 123 0.337716 7 Li s - 102 -0.320672 6 Li s 73 0.286449 5 Li s - 53 -0.248507 4 H s 68 -0.213928 5 Li pz - 33 -0.166013 2 H s + 127 0.495372 7 Li s 123 0.451328 7 Li s + 69 0.426043 5 Li s 65 0.383371 5 Li s + 102 -0.313294 6 Li s 33 -0.238687 2 H s + 131 0.230219 7 Li s 53 -0.196155 4 H s + 124 -0.196286 7 Li px 68 -0.165226 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549178D-01 - MO Center= -1.9D+00, -1.7D+00, 1.1D-01, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550733D-01 + MO Center= -4.4D-01, -1.5D+00, -1.4D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.570599 7 Li s 73 -0.484198 5 Li s - 123 0.481003 7 Li s 127 0.476454 7 Li s - 65 -0.338690 5 Li s 69 -0.317276 5 Li s - 33 -0.265164 2 H s 15 0.238839 1 Li px - 124 -0.233831 7 Li px 17 -0.230780 1 Li pz + 73 0.555459 5 Li s 131 -0.531074 7 Li s + 65 0.447740 5 Li s 69 0.435886 5 Li s + 123 -0.382923 7 Li s 127 -0.368444 7 Li s + 17 0.243890 1 Li pz 53 -0.244505 4 H s + 15 -0.231991 1 Li px 68 -0.224746 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.445978D-01 - MO Center= 1.6D+00, -5.5D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.458683D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.680132 6 Li s 14 -0.550079 1 Li s - 102 0.339666 6 Li s 94 0.319489 6 Li s - 10 -0.202941 1 Li s 6 -0.195032 1 Li s - 99 0.163352 6 Li px 101 0.154683 6 Li pz + 98 0.772964 6 Li s 14 -0.548936 1 Li s + 102 0.374650 6 Li s 94 0.272161 6 Li s + 10 -0.256004 1 Li s 6 -0.176474 1 Li s + 97 0.146345 6 Li pz 95 0.143860 6 Li px + 73 0.132369 5 Li s 114 0.130747 6 Li dxz - Vector 11 Occ=0.000000D+00 E=-1.250003D-01 - MO Center= -1.8D-01, -1.8D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253243D-01 + MO Center= -1.9D-01, -1.6D+00, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.474446 6 Li s 14 0.433027 1 Li s - 98 0.365767 6 Li s 100 -0.320954 6 Li py - 53 -0.247150 4 H s 33 -0.232190 2 H s - 71 -0.202366 5 Li py 129 -0.190433 7 Li py - 10 0.162575 1 Li s + 100 0.340345 6 Li py 98 -0.302645 6 Li s + 102 0.298348 6 Li s 14 -0.259990 1 Li s + 129 0.205087 7 Li py 71 0.195572 5 Li py + 53 0.169521 4 H s 33 0.161591 2 H s + 12 0.126994 1 Li py 125 0.120632 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.225608D-01 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229608D-01 + MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997434 1 Li s 10 0.941481 1 Li s - 131 -0.427446 7 Li s 73 -0.393683 5 Li s - 33 -0.222465 2 H s 53 -0.221884 4 H s - 6 0.182856 1 Li s 70 -0.181555 5 Li px - 130 -0.177044 7 Li pz + 14 1.143476 1 Li s 10 0.908935 1 Li s + 73 -0.461912 5 Li s 131 -0.422422 7 Li s + 53 -0.285431 4 H s 33 -0.276762 2 H s + 6 0.211306 1 Li s 130 -0.180415 7 Li pz + 70 -0.178951 5 Li px 102 -0.150581 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.081479D-01 - MO Center= 1.4D-01, -1.1D+00, 8.7D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081206D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.606805 4 H s 33 0.575279 2 H s - 101 -0.460362 6 Li pz 99 0.451541 6 Li px - 73 -0.338672 5 Li s 131 0.330041 7 Li s - 70 0.313356 5 Li px 130 -0.307457 7 Li pz - 105 -0.193513 6 Li pz 103 0.189601 6 Li px + 33 0.586802 2 H s 53 -0.582596 4 H s + 99 0.448696 6 Li px 101 -0.450497 6 Li pz + 70 0.329435 5 Li px 130 -0.326288 7 Li pz + 131 0.309393 7 Li s 73 -0.302405 5 Li s + 105 -0.158037 6 Li pz 103 0.150673 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036521D-01 - MO Center= -7.1D-01, -1.6D+00, -7.4D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037715D-01 + MO Center= -7.0D-01, -1.5D+00, -7.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.469993 5 Li py 129 -0.461751 7 Li py - 131 -0.245036 7 Li s 73 0.237318 5 Li s - 67 0.182429 5 Li py 125 -0.182090 7 Li py - 70 -0.151433 5 Li px + 71 0.500587 5 Li py 129 -0.500469 7 Li py + 131 -0.429788 7 Li s 73 0.421781 5 Li s + 125 -0.194026 7 Li py 67 0.192578 5 Li py + 17 0.155618 1 Li pz 15 -0.152949 1 Li px + 63 0.090779 5 Li py 121 -0.090334 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.944654D-02 - MO Center= 1.3D-01, -7.4D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.987546D-02 + MO Center= 3.4D-01, -1.0D+00, 3.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.144945 6 Li s 33 -1.422954 2 H s - 53 -1.396595 4 H s 14 -0.791564 1 Li s - 98 0.717112 6 Li s 100 -0.666533 6 Li py - 43 0.618804 3 H s 69 0.545747 5 Li s - 150 -0.547458 8 H s 127 0.526886 7 Li s + 33 0.968810 2 H s 53 0.965854 4 H s + 100 0.865603 6 Li py 43 -0.658526 3 H s + 150 0.577948 8 H s 98 -0.520698 6 Li s + 14 -0.481362 1 Li s 12 -0.369131 1 Li py + 127 -0.369746 7 Li s 69 -0.363434 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.546595D-02 - MO Center= 4.5D-01, -8.9D-01, 4.8D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.725765D-02 + MO Center= 3.9D-01, -8.3D-01, 3.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.624048 1 Li s 102 -1.231379 6 Li s - 100 -0.953068 6 Li py 98 0.899463 6 Li s - 12 0.401342 1 Li py 73 -0.361043 5 Li s - 104 -0.345835 6 Li py 131 -0.346197 7 Li s - 10 -0.291415 1 Li s 72 -0.292329 5 Li pz + 102 2.750514 6 Li s 14 -1.864240 1 Li s + 33 -0.926366 2 H s 53 -0.925427 4 H s + 103 -0.539530 6 Li px 105 -0.529515 6 Li pz + 127 0.502187 7 Li s 69 0.494905 5 Li s + 100 0.480082 6 Li py 128 0.479276 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.683415D-02 - MO Center= 3.7D-01, -8.5D-01, 4.0D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645351D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.028691 7 Li s 73 -1.737763 5 Li s - 53 1.518526 4 H s 14 -1.456291 1 Li s - 17 -1.324974 1 Li pz 33 -1.266098 2 H s - 15 0.935495 1 Li px 101 0.911454 6 Li pz - 134 -0.716294 7 Li pz 99 -0.691590 6 Li px + 131 -2.964687 7 Li s 73 2.850140 5 Li s + 53 -1.489592 4 H s 33 1.453073 2 H s + 17 1.234465 1 Li pz 15 -1.182198 1 Li px + 101 -0.825211 6 Li pz 99 0.804462 6 Li px + 134 0.691647 7 Li pz 69 0.684469 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.640846D-02 - MO Center= 2.4D-01, 5.5D-02, 9.8D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.438608D-02 + MO Center= -4.3D-01, -5.6D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.910535 1 Li s 73 -2.970162 5 Li s - 131 -1.952579 7 Li s 43 1.064175 3 H s - 15 1.026242 1 Li px 150 -1.017065 8 H s - 33 -0.910613 2 H s 102 -0.751906 6 Li s - 76 -0.622255 5 Li pz 99 -0.599738 6 Li px + 14 8.183587 1 Li s 73 -3.113165 5 Li s + 131 -2.916097 7 Li s 102 -1.582062 6 Li s + 15 1.223452 1 Li px 17 1.129999 1 Li pz + 33 -0.870342 2 H s 53 -0.839284 4 H s + 76 -0.716231 5 Li pz 43 0.694232 3 H s - Vector 19 Occ=0.000000D+00 E=-7.125879D-02 - MO Center= 5.5D-02, 5.2D-01, 1.3D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.172056D-02 + MO Center= 8.5D-02, 1.4D-02, 7.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.319177 6 Li s 73 -1.760137 5 Li s - 131 -1.742500 7 Li s 14 0.884416 1 Li s - 150 0.657107 8 H s 12 -0.652876 1 Li py - 103 -0.531907 6 Li px 76 -0.526372 5 Li pz - 132 -0.522305 7 Li px 105 -0.505219 6 Li pz + 102 4.985250 6 Li s 73 -1.582614 5 Li s + 131 -1.515248 7 Li s 14 -1.341038 1 Li s + 12 -0.878866 1 Li py 150 0.844791 8 H s + 43 -0.805156 3 H s 103 -0.786561 6 Li px + 105 -0.765834 6 Li pz 16 -0.602943 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.707152D-02 - MO Center= 8.4D-01, -3.6D-01, 8.4D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.502628D-02 + MO Center= 1.4D+00, -5.6D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.498906 6 Li s 131 -0.992284 7 Li s - 73 -0.981986 5 Li s 12 0.925976 1 Li py - 150 0.751411 8 H s 98 -0.725678 6 Li s - 43 -0.578678 3 H s 16 0.520289 1 Li py - 129 -0.482712 7 Li py 71 -0.472991 5 Li py + 102 6.234270 6 Li s 14 -4.102241 1 Li s + 150 0.884307 8 H s 12 0.766865 1 Li py + 43 -0.757830 3 H s 73 -0.710873 5 Li s + 103 -0.665750 6 Li px 105 -0.656987 6 Li pz + 17 -0.620569 1 Li pz 131 -0.614995 7 Li s - Vector 21 Occ=0.000000D+00 E=-6.028162D-02 - MO Center= 1.4D-01, -1.7D+00, 7.2D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.095319D-02 + MO Center= -1.0D-01, -7.8D-01, -8.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.933861 1 Li s 102 -2.338906 6 Li s - 98 1.689679 6 Li s 33 -1.669326 2 H s - 53 -1.638031 4 H s 43 -1.126871 3 H s - 150 0.857276 8 H s 103 0.645112 6 Li px - 105 0.631788 6 Li pz 17 0.564041 1 Li pz + 102 3.540920 6 Li s 98 2.842636 6 Li s + 14 -2.144280 1 Li s 33 -1.946171 2 H s + 53 -1.914494 4 H s 43 -1.104491 3 H s + 101 -0.904732 6 Li pz 99 -0.897874 6 Li px + 73 -0.794804 5 Li s 150 0.757343 8 H s - Vector 22 Occ=0.000000D+00 E=-5.596350D-02 - MO Center= 5.9D-01, -8.6D-01, 1.1D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.607609D-02 + MO Center= 3.9D-01, -9.6D-01, 5.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.706545 5 Li s 131 -7.682093 7 Li s - 105 1.791231 6 Li pz 103 -1.704714 6 Li px - 76 1.587534 5 Li pz 132 -1.594052 7 Li px - 127 -1.537198 7 Li s 17 1.461927 1 Li pz - 69 1.458352 5 Li s 15 -1.410101 1 Li px + 131 -8.771433 7 Li s 73 8.525589 5 Li s + 17 1.889130 1 Li pz 15 -1.835467 1 Li px + 132 -1.795106 7 Li px 76 1.753063 5 Li pz + 103 -1.737355 6 Li px 105 1.714935 6 Li pz + 69 1.513530 5 Li s 127 -1.516111 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.426942D-02 - MO Center= -1.4D+00, -1.8D+00, -1.6D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.383670D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.774546 7 Li s 102 -1.453626 6 Li s - 14 -1.374871 1 Li s 73 1.050927 5 Li s - 17 -0.667546 1 Li pz 69 -0.580044 5 Li s - 53 0.367863 4 H s 10 0.363708 1 Li s - 123 -0.354434 7 Li s 33 0.345686 2 H s + 102 4.554904 6 Li s 73 -2.919738 5 Li s + 131 -2.215171 7 Li s 10 -0.944286 1 Li s + 105 -0.887286 6 Li pz 103 -0.782406 6 Li px + 98 0.704835 6 Li s 150 0.516061 8 H s + 43 -0.486102 3 H s 127 0.481063 7 Li s - Vector 24 Occ=0.000000D+00 E=-4.962677D-02 - MO Center= -8.5D-01, -1.7D+00, -1.5D+00, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-5.021949D-02 + MO Center= 1.6D+00, 3.1D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.382668 7 Li s 73 9.127224 5 Li s - 17 2.982782 1 Li pz 15 -2.598941 1 Li px - 132 -2.172233 7 Li px 76 2.119126 5 Li pz - 69 1.835569 5 Li s 74 -1.630279 5 Li px - 127 -1.618802 7 Li s 105 1.525164 6 Li pz + 102 13.476882 6 Li s 14 -9.420786 1 Li s + 98 3.199062 6 Li s 105 -2.687647 6 Li pz + 103 -2.638711 6 Li px 10 -2.462893 1 Li s + 73 -2.401683 5 Li s 150 2.126002 8 H s + 43 -2.107652 3 H s 17 -1.819099 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.929472D-02 - MO Center= -8.5D-01, -9.8D-01, -1.2D-01, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-4.873955D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.103192 1 Li s 73 -2.520672 5 Li s - 102 -1.784815 6 Li s 150 1.741379 8 H s - 43 -1.661862 3 H s 10 -1.568875 1 Li s - 131 1.500069 7 Li s 15 1.186104 1 Li px - 127 0.852551 7 Li s 76 -0.705000 5 Li pz + 131 -8.216218 7 Li s 73 7.893683 5 Li s + 15 -2.583462 1 Li px 17 2.566035 1 Li pz + 132 -1.921825 7 Li px 76 1.869853 5 Li pz + 127 -1.788773 7 Li s 69 1.760860 5 Li s + 134 1.486069 7 Li pz 74 -1.391365 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.644429D-02 - MO Center= 1.3D-01, -4.1D-01, -2.6D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.753918D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.919267 1 Li s 73 -7.564668 5 Li s - 131 -4.422697 7 Li s 10 2.675258 1 Li s - 102 -2.436373 6 Li s 150 1.890310 8 H s - 15 1.831248 1 Li px 43 -1.747601 3 H s - 74 1.740548 5 Li px 76 -1.406868 5 Li pz + 14 4.313667 1 Li s 131 -3.197173 7 Li s + 10 2.844381 1 Li s 73 -2.806996 5 Li s + 98 1.257118 6 Li s 134 1.134796 7 Li pz + 33 -1.118488 2 H s 53 -1.103192 4 H s + 74 1.080897 5 Li px 102 1.039189 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.596275D-02 - MO Center= 1.1D-01, -1.3D+00, 8.0D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.461902D-02 + MO Center= 6.3D-01, -1.2D+00, 4.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.774637 7 Li s 73 18.262738 5 Li s - 17 6.649679 1 Li pz 15 -6.353372 1 Li px - 134 3.292518 7 Li pz 74 -2.881369 5 Li px - 132 -2.709893 7 Li px 76 2.514124 5 Li pz - 103 -2.515067 6 Li px 105 2.499686 6 Li pz + 131 -20.502600 7 Li s 73 20.370988 5 Li s + 17 7.106579 1 Li pz 15 -6.967089 1 Li px + 134 3.495596 7 Li pz 74 -3.466592 5 Li px + 76 2.804313 5 Li pz 132 -2.772169 7 Li px + 103 -2.524314 6 Li px 105 2.526567 6 Li pz - Vector 28 Occ=0.000000D+00 E=-4.312584D-02 - MO Center= -7.0D-01, -1.2D+00, -9.0D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.278292D-02 + MO Center= -7.2D-01, -1.5D+00, -6.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.398419 7 Li s 73 6.958237 5 Li s - 17 2.981347 1 Li pz 15 -2.752385 1 Li px - 134 1.674270 7 Li pz 74 -1.607103 5 Li px - 75 0.954135 5 Li py 14 0.943212 1 Li s - 133 -0.903059 7 Li py 132 -0.696567 7 Li px + 131 -2.794877 7 Li s 73 2.685826 5 Li s + 15 -1.390849 1 Li px 17 1.384890 1 Li pz + 133 -1.118730 7 Li py 75 1.085799 5 Li py + 134 0.731753 7 Li pz 74 -0.710745 5 Li px + 53 0.412239 4 H s 33 -0.397846 2 H s - Vector 29 Occ=0.000000D+00 E=-4.085775D-02 - MO Center= -6.1D-02, 1.5D-01, -5.1D-04, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.834539D-02 + MO Center= 4.6D-01, -1.4D+00, 4.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.665724 1 Li s 102 -33.352066 6 Li s - 103 5.962395 6 Li px 105 5.832837 6 Li pz - 10 5.721667 1 Li s 15 5.146268 1 Li px - 17 5.132663 1 Li pz 131 -4.783669 7 Li s - 73 -4.536743 5 Li s 16 3.669555 1 Li py + 14 40.810289 1 Li s 102 -19.698761 6 Li s + 131 -10.550804 7 Li s 73 -10.403657 5 Li s + 10 5.862898 1 Li s 17 4.616872 1 Li pz + 15 4.537468 1 Li px 103 3.865590 6 Li px + 105 3.813831 6 Li pz 98 -3.660707 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.617181D-02 - MO Center= -7.9D-01, -7.3D-01, -7.9D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.573539D-02 + MO Center= -9.2D-01, -2.4D+00, -9.0D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.386058 7 Li s 14 9.032878 1 Li s - 102 8.947211 6 Li s 73 -8.666991 5 Li s - 132 -1.900734 7 Li px 10 1.817368 1 Li s - 76 -1.808946 5 Li pz 43 1.580157 3 H s - 69 -1.542856 5 Li s 127 -1.505682 7 Li s + 102 13.711096 6 Li s 131 -5.636413 7 Li s + 73 -5.434600 5 Li s 98 4.239289 6 Li s + 14 -3.020986 1 Li s 15 -1.843739 1 Li px + 17 -1.804434 1 Li pz 33 -1.785278 2 H s + 104 -1.781285 6 Li py 53 -1.757587 4 H s - Vector 31 Occ=0.000000D+00 E=-3.419712D-02 - MO Center= -3.8D-01, -2.1D+00, -2.8D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-3.145028D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.360089 1 Li s 102 -23.630088 6 Li s - 98 -5.469219 6 Li s 17 3.822406 1 Li pz - 104 3.577337 6 Li py 15 3.282545 1 Li px - 103 3.218054 6 Li px 105 3.189256 6 Li pz - 10 2.218602 1 Li s 53 2.166984 4 H s + 14 20.568902 1 Li s 131 -10.150401 7 Li s + 73 -10.050283 5 Li s 76 -3.568772 5 Li pz + 132 -3.529203 7 Li px 17 3.439123 1 Li pz + 15 3.392405 1 Li px 98 -2.717649 6 Li s + 16 1.421080 1 Li py 10 1.155502 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.235718D-02 - MO Center= -9.5D-01, -1.8D+00, -1.0D+00, r^2= 9.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.861606D-02 + MO Center= 3.2D-01, 2.3D-01, 3.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.088781 6 Li s 131 -13.920173 7 Li s - 73 -12.294220 5 Li s 14 8.631086 1 Li s - 132 -4.553322 7 Li px 76 -4.455296 5 Li pz - 105 -2.565561 6 Li pz 103 -2.445882 6 Li px - 98 -1.971633 6 Li s 17 1.575156 1 Li pz + 102 28.897509 6 Li s 14 -17.594636 1 Li s + 73 -5.699925 5 Li s 103 -5.347111 6 Li px + 105 -5.251820 6 Li pz 131 -5.162666 7 Li s + 33 3.798485 2 H s 53 3.765605 4 H s + 17 -3.350111 1 Li pz 15 -3.072726 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.820736D-02 - MO Center= -7.6D-01, -1.3D+00, -6.1D-01, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.763876D-02 + MO Center= -1.7D+00, -4.6D-01, -1.6D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.637757 1 Li s 102 -6.624086 6 Li s - 16 -3.769202 1 Li py 17 2.571311 1 Li pz - 133 2.494353 7 Li py 75 2.373970 5 Li py - 131 -2.127229 7 Li s 15 1.945467 1 Li px - 103 1.424309 6 Li px 105 1.202109 6 Li pz + 102 24.937108 6 Li s 14 -20.301559 1 Li s + 103 -3.520167 6 Li px 105 -3.470188 6 Li pz + 16 -3.327914 1 Li py 98 3.228787 6 Li s + 131 -3.096862 7 Li s 15 -2.902812 1 Li px + 17 -2.457464 1 Li pz 132 -2.009590 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.746725D-02 - MO Center= 9.3D-01, -8.8D-01, 7.6D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.652029D-02 + MO Center= -4.0D-01, -2.1D+00, -4.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.057492 5 Li s 131 -8.220033 7 Li s - 15 -7.036420 1 Li px 17 6.910007 1 Li pz - 105 -4.744867 6 Li pz 103 4.579996 6 Li px - 74 -4.375047 5 Li px 134 4.223207 7 Li pz - 53 1.691974 4 H s 33 -1.564416 2 H s + 98 4.586023 6 Li s 14 -4.023644 1 Li s + 33 -3.695608 2 H s 53 -3.591438 4 H s + 16 3.180263 1 Li py 73 2.687355 5 Li s + 75 -2.258920 5 Li py 133 -2.238983 7 Li py + 69 1.894557 5 Li s 127 1.895910 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.628779D-02 - MO Center= 1.3D+00, -1.2D+00, 5.5D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.567136D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.066761 6 Li s 131 -8.325321 7 Li s - 98 -7.619025 6 Li s 53 4.994684 4 H s - 33 4.674892 2 H s 103 -3.058501 6 Li px - 10 2.931913 1 Li s 69 -2.789935 5 Li s - 127 -2.646072 7 Li s 73 2.447828 5 Li s + 131 -20.265137 7 Li s 73 19.463704 5 Li s + 17 11.246935 1 Li pz 15 -10.841656 1 Li px + 134 6.104003 7 Li pz 74 -5.801476 5 Li px + 103 3.543515 6 Li px 105 -3.451104 6 Li pz + 53 2.185172 4 H s 33 -2.062079 2 H s - Vector 36 Occ=0.000000D+00 E=-2.560701D-02 - MO Center= -2.0D+00, -2.3D+00, -1.4D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.458486D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.986445 5 Li s 131 -51.161840 7 Li s - 17 20.625730 1 Li pz 15 -20.135479 1 Li px - 74 -7.937927 5 Li px 134 7.975926 7 Li pz - 76 7.856688 5 Li pz 132 -7.724593 7 Li px - 105 3.813155 6 Li pz 103 -3.133671 6 Li px + 131 -49.552743 7 Li s 73 48.728423 5 Li s + 17 19.154698 1 Li pz 15 -18.613505 1 Li px + 132 -7.758674 7 Li px 76 7.698701 5 Li pz + 134 7.026218 7 Li pz 74 -6.692621 5 Li px + 105 4.725242 6 Li pz 103 -4.595167 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.405744D-02 - MO Center= 4.5D-01, -1.3D+00, 3.3D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.199760D-02 + MO Center= 4.6D-01, -1.2D+00, 4.3D-01, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.237642 1 Li s 73 -18.301788 5 Li s - 131 -18.215109 7 Li s 102 -8.723131 6 Li s - 10 -4.740916 1 Li s 74 4.621799 5 Li px - 134 4.635810 7 Li pz 76 -3.440195 5 Li pz - 132 -3.414969 7 Li px 15 3.085893 1 Li px + 14 45.797161 1 Li s 131 -22.706409 7 Li s + 73 -22.481148 5 Li s 134 5.824157 7 Li pz + 74 5.645320 5 Li px 76 -4.567904 5 Li pz + 132 -4.310957 7 Li px 10 -3.844000 1 Li s + 98 2.483038 6 Li s 17 1.919539 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.200621D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026460D-02 + MO Center= -2.0D-01, -1.2D+00, -1.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.629574 6 Li s 131 -19.537589 7 Li s - 73 -17.927453 5 Li s 14 11.995941 1 Li s - 134 4.928649 7 Li pz 74 4.582911 5 Li px - 103 -4.343198 6 Li px 105 -4.256191 6 Li pz - 15 -3.821671 1 Li px 132 -3.523655 7 Li px + 102 23.644771 6 Li s 131 -12.973871 7 Li s + 73 -12.539419 5 Li s 10 5.358910 1 Li s + 103 -4.660070 6 Li px 105 -4.561058 6 Li pz + 98 -4.292380 6 Li s 15 -3.891132 1 Li px + 17 -3.716420 1 Li pz 134 3.332005 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.817657D-02 - MO Center= -1.2D+00, -1.8D+00, -9.9D-01, r^2= 9.4D+01 + Vector 39 Occ=0.000000D+00 E=-1.697318D-02 + MO Center= -8.2D-01, -1.5D+00, -1.0D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -79.434831 7 Li s 73 76.456128 5 Li s - 17 40.801633 1 Li pz 15 -40.101412 1 Li px - 134 15.370016 7 Li pz 74 -14.827350 5 Li px - 76 6.238364 5 Li pz 132 -6.254629 7 Li px - 14 3.197089 1 Li s 133 2.628500 7 Li py + 73 78.286567 5 Li s 131 -76.948091 7 Li s + 17 40.584896 1 Li pz 15 -40.019967 1 Li px + 74 -15.557235 5 Li px 134 15.405984 7 Li pz + 76 6.161860 5 Li pz 132 -5.644958 7 Li px + 14 -1.708948 1 Li s 105 -1.558912 6 Li pz - Vector 40 Occ=0.000000D+00 E=-1.095745D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.801257D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.945068 7 Li s 73 24.703810 5 Li s - 17 13.697405 1 Li pz 15 -13.503252 1 Li px - 127 -6.119344 7 Li s 69 5.817196 5 Li s - 13 4.720650 1 Li pz 11 -4.640437 1 Li px - 74 -3.745642 5 Li px 134 3.714608 7 Li pz + 131 -26.128806 7 Li s 73 25.181404 5 Li s + 17 14.485545 1 Li pz 15 -13.968280 1 Li px + 69 5.998509 5 Li s 127 -5.909558 7 Li s + 11 -4.646691 1 Li px 13 4.619686 1 Li pz + 134 4.153575 7 Li pz 74 -3.922367 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.154837D-03 - MO Center= -1.0D+00, -1.3D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.231290D-03 + MO Center= -1.1D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.207949 1 Li s 131 -15.511109 7 Li s - 73 -13.888488 5 Li s 98 6.063445 6 Li s - 10 -4.449913 1 Li s 102 -3.612138 6 Li s - 17 3.266994 1 Li pz 134 3.204738 7 Li pz - 132 -2.998480 7 Li px 76 -2.898814 5 Li pz + 14 32.335073 1 Li s 73 -16.798305 5 Li s + 131 -14.545984 7 Li s 98 4.580880 6 Li s + 10 -4.029340 1 Li s 15 3.697500 1 Li px + 74 3.269150 5 Li px 76 -3.180886 5 Li pz + 132 -2.967533 7 Li px 134 2.964525 7 Li pz - Vector 42 Occ=0.000000D+00 E=-7.562595D-04 - MO Center= -8.6D-02, -1.8D+00, -1.9D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.163662D-03 + MO Center= -1.2D-01, -2.2D+00, -5.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.159306 1 Li s 73 -2.469650 5 Li s - 131 -2.168367 7 Li s 16 1.304063 1 Li py - 104 0.797281 6 Li py 12 -0.789698 1 Li py - 150 -0.786548 8 H s 100 -0.741463 6 Li py - 98 0.678212 6 Li s 71 -0.668140 5 Li py + 14 5.139990 1 Li s 73 -4.276966 5 Li s + 131 -3.952315 7 Li s 102 2.992632 6 Li s + 10 -1.508731 1 Li s 98 1.378007 6 Li s + 16 1.256311 1 Li py 76 -0.998676 5 Li pz + 132 -0.945404 7 Li px 150 -0.921014 8 H s - Vector 43 Occ=0.000000D+00 E= 8.556452D-03 - MO Center= -8.0D-01, -1.1D+00, -1.0D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.315141D-03 + MO Center= 2.8D-01, 4.6D-01, 2.8D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.455448 1 Li s 102 -8.701338 6 Li s - 10 3.675343 1 Li s 98 2.775916 6 Li s - 33 -2.043976 2 H s 53 -1.986997 4 H s - 131 -1.931872 7 Li s 103 1.658171 6 Li px - 128 -1.502485 7 Li px 72 -1.470220 5 Li pz + 102 20.139177 6 Li s 14 -17.009007 1 Li s + 103 -3.621770 6 Li px 105 -3.604736 6 Li pz + 10 -2.928171 1 Li s 98 -2.302604 6 Li s + 33 2.180795 2 H s 53 2.078940 4 H s + 127 -1.908272 7 Li s 69 -1.754789 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.246721D-02 - MO Center= -6.4D-01, -1.7D+00, -7.9D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.142523D-02 + MO Center= -3.3D-01, -5.1D-01, -2.5D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.087339 5 Li s 131 -1.586533 7 Li s - 71 -1.412111 5 Li py 129 1.370025 7 Li py - 17 1.175955 1 Li pz 15 -1.091345 1 Li px - 67 0.929166 5 Li py 125 -0.920576 7 Li py - 75 0.841605 5 Li py 133 -0.766740 7 Li py + 102 17.665993 6 Li s 14 -14.573160 1 Li s + 98 3.909729 6 Li s 17 -3.401671 1 Li pz + 103 -3.287085 6 Li px 105 -2.996988 6 Li pz + 69 -2.864051 5 Li s 15 -2.738765 1 Li px + 127 -2.721779 7 Li s 72 -2.401153 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.305183D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.277629D-02 + MO Center= -7.6D-01, -1.1D+00, -8.1D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.574864 7 Li s 73 15.874683 5 Li s - 15 -12.714094 1 Li px 17 12.404406 1 Li pz - 134 3.685214 7 Li pz 74 -3.655514 5 Li px - 105 -3.592383 6 Li pz 69 3.148925 5 Li s - 127 -3.131974 7 Li s 103 2.864225 6 Li px + 73 2.370520 5 Li s 131 -2.361414 7 Li s + 15 -1.829730 1 Li px 17 1.791381 1 Li pz + 71 1.450901 5 Li py 129 -1.455083 7 Li py + 133 0.993378 7 Li py 75 -0.978922 5 Li py + 67 -0.959048 5 Li py 125 0.951260 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.586445D-02 - MO Center= 3.3D-01, -2.5D-01, 2.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.367064D-02 + MO Center= -1.3D+00, -2.0D+00, -1.4D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.068306 1 Li s 102 -16.657100 6 Li s - 131 -11.772827 7 Li s 73 -11.504274 5 Li s - 17 4.169500 1 Li pz 15 4.096755 1 Li px - 98 -3.658634 6 Li s 103 3.498980 6 Li px - 69 3.384887 5 Li s 105 3.307683 6 Li pz + 131 -16.476949 7 Li s 73 16.213977 5 Li s + 17 12.736806 1 Li pz 15 -12.401292 1 Li px + 134 3.863632 7 Li pz 74 -3.784262 5 Li px + 103 3.232222 6 Li px 127 -3.235650 7 Li s + 105 -3.184209 6 Li pz 69 3.117245 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.867884D-02 - MO Center= 2.0D-01, 1.1D+00, 1.5D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.817837D-02 + MO Center= 3.7D-01, -1.1D+00, 4.2D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.563805 6 Li s 73 -21.363441 5 Li s - 131 -18.662975 7 Li s 14 9.664717 1 Li s - 105 -4.712552 6 Li pz 103 -4.674056 6 Li px - 76 -4.415455 5 Li pz 132 -4.039314 7 Li px - 74 3.147608 5 Li px 134 2.765901 7 Li pz + 14 35.896006 1 Li s 131 -23.079623 7 Li s + 73 -22.649705 5 Li s 102 10.251802 6 Li s + 132 -5.204667 7 Li px 76 -5.158055 5 Li pz + 134 3.445765 7 Li pz 74 3.319421 5 Li px + 10 -3.136626 1 Li s 15 2.298275 1 Li px - Vector 48 Occ=0.000000D+00 E= 2.189723D-02 - MO Center= -8.7D-01, -1.5D+00, -6.8D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.171308D-02 + MO Center= -5.7D-01, -1.1D+00, -6.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.485267 6 Li s 14 -31.278625 1 Li s - 98 -9.271253 6 Li s 10 6.205776 1 Li s - 103 -5.906622 6 Li px 105 -5.504674 6 Li pz - 15 -4.989744 1 Li px 17 -4.802685 1 Li pz - 131 -3.914620 7 Li s 104 -3.177417 6 Li py + 102 42.939725 6 Li s 14 -33.159902 1 Li s + 98 -8.377763 6 Li s 103 -7.085266 6 Li px + 105 -7.064902 6 Li pz 15 -5.781769 1 Li px + 17 -5.747963 1 Li pz 10 5.567892 1 Li s + 73 -5.203692 5 Li s 131 -4.999279 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.710161D-02 - MO Center= 1.2D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.578623D-02 + MO Center= 1.4D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.988122 6 Li s 73 -8.272272 5 Li s - 131 -6.731331 7 Li s 103 -2.371014 6 Li px - 105 -2.241279 6 Li pz 104 -1.992869 6 Li py - 76 -1.979264 5 Li pz 132 -1.876990 7 Li px - 101 -1.473113 6 Li pz 99 -1.396144 6 Li px + 102 14.608911 6 Li s 131 -5.272161 7 Li s + 73 -4.969945 5 Li s 14 -4.168409 1 Li s + 103 -2.218799 6 Li px 105 -2.147468 6 Li pz + 100 1.736709 6 Li py 98 -1.718739 6 Li s + 104 -1.534693 6 Li py 132 -1.419242 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.956943D-02 - MO Center= -5.5D-01, -1.5D+00, -3.9D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.014529D-02 + MO Center= -4.8D-01, -1.5D+00, -5.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.595718 7 Li s 73 25.358321 5 Li s - 17 9.848291 1 Li pz 15 -9.409402 1 Li px - 127 5.222511 7 Li s 69 -5.048507 5 Li s - 132 -4.215945 7 Li px 76 4.094359 5 Li pz - 134 3.308272 7 Li pz 105 3.124946 6 Li pz + 73 29.144996 5 Li s 131 -28.714806 7 Li s + 17 11.077541 1 Li pz 15 -10.936851 1 Li px + 69 -5.624848 5 Li s 127 5.637822 7 Li s + 76 4.552345 5 Li pz 132 -4.420551 7 Li px + 74 -3.717269 5 Li px 134 3.707226 7 Li pz - Vector 51 Occ=0.000000D+00 E= 3.162044D-02 - MO Center= -9.4D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.190083D-02 + MO Center= -9.5D-01, -1.5D+00, -9.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.308489 7 Li s 73 44.672193 5 Li s - 17 22.332867 1 Li pz 15 -21.923623 1 Li px - 134 8.732245 7 Li pz 74 -8.508955 5 Li px - 127 7.854232 7 Li s 69 -7.759778 5 Li s - 13 -6.520826 1 Li pz 11 6.307449 1 Li px + 73 45.360065 5 Li s 131 -45.113002 7 Li s + 17 22.420848 1 Li pz 15 -22.161455 1 Li px + 134 8.879573 7 Li pz 74 -8.814829 5 Li px + 69 -7.492602 5 Li s 127 7.425931 7 Li s + 13 -6.357595 1 Li pz 11 6.290011 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.108491D-02 - MO Center= -6.6D-01, -1.7D+00, -6.2D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.077613D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.376760 1 Li py 16 -2.080120 1 Li py - 14 1.850268 1 Li s 8 -1.274610 1 Li py - 73 -0.944173 5 Li s 131 -0.918042 7 Li s - 133 0.910022 7 Li py 75 0.891860 5 Li py - 100 -0.854447 6 Li py 129 -0.853770 7 Li py + 102 3.991395 6 Li s 12 -2.489270 1 Li py + 16 2.195179 1 Li py 131 -2.060377 7 Li s + 73 -2.009610 5 Li s 8 1.291015 1 Li py + 75 -0.998852 5 Li py 133 -0.995439 7 Li py + 100 0.971157 6 Li py 71 0.866747 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.419123D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.447055D-02 + MO Center= -1.6D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.926941 1 Li s 131 -15.029638 7 Li s - 73 -13.108442 5 Li s 98 -5.086480 6 Li s - 10 -5.044153 1 Li s 134 3.713326 7 Li pz - 33 3.580537 2 H s 53 3.551089 4 H s - 74 3.340935 5 Li px 127 2.751218 7 Li s + 14 27.545197 1 Li s 73 -15.518588 5 Li s + 131 -15.035491 7 Li s 10 -5.083365 1 Li s + 98 -5.005595 6 Li s 33 3.812907 2 H s + 74 3.755338 5 Li px 134 3.696150 7 Li pz + 53 3.671890 4 H s 102 3.600308 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.300213D-02 - MO Center= -3.1D-01, -1.5D+00, -8.5D-02, r^2= 1.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.339201D-02 + MO Center= -2.3D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.158816 2 H s 73 4.651007 5 Li s - 98 -2.577114 6 Li s 127 -2.488576 7 Li s - 14 -2.312673 1 Li s 10 2.038085 1 Li s - 17 1.631120 1 Li pz 15 -1.558581 1 Li px - 131 -1.208969 7 Li s 102 -1.040324 6 Li s + 131 1.639687 7 Li s 53 1.457330 4 H s + 14 -1.361705 1 Li s 98 -1.041032 6 Li s + 10 0.894640 1 Li s 33 0.876900 2 H s + 142 -0.792992 7 Li dxy 87 0.788625 5 Li dyz + 69 -0.667594 5 Li s 127 -0.628566 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.693624D-02 - MO Center= 3.0D-01, -1.1D+00, -3.3D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.644965D-02 + MO Center= -1.0D-01, -1.3D+00, 2.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 10.026592 4 H s 98 -9.583121 6 Li s - 10 8.108425 1 Li s 14 -8.069897 1 Li s - 33 7.126501 2 H s 131 6.790322 7 Li s - 69 -5.348131 5 Li s 73 4.144219 5 Li s - 127 -3.596487 7 Li s 101 2.725728 6 Li pz + 14 10.539650 1 Li s 98 9.201010 6 Li s + 33 -9.090085 2 H s 53 -8.480653 4 H s + 10 -8.104843 1 Li s 127 5.130528 7 Li s + 73 -4.983047 5 Li s 69 4.870200 5 Li s + 131 -3.809598 7 Li s 99 -2.514086 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.023457D-02 - MO Center= -5.3D-01, -1.2D+00, -2.8D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.047057D-02 + MO Center= -2.7D-01, -1.5D+00, -3.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.695338 2 H s 73 11.289533 5 Li s - 131 -11.145540 7 Li s 53 -10.703113 4 H s - 15 -6.829440 1 Li px 17 6.815912 1 Li pz - 127 -6.583497 7 Li s 69 5.922276 5 Li s - 128 -2.504129 7 Li px 72 2.346875 5 Li pz + 73 12.221152 5 Li s 131 -12.230351 7 Li s + 33 11.519681 2 H s 53 -11.565268 4 H s + 17 7.412117 1 Li pz 15 -7.231641 1 Li px + 69 6.538431 5 Li s 127 -6.308488 7 Li s + 72 2.554566 5 Li pz 128 -2.443942 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.070007D-02 - MO Center= -4.5D-01, 9.3D-02, -3.4D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.312251D-02 + MO Center= -7.3D-01, -1.5D+00, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.096306 2 H s 53 6.125278 4 H s - 10 -4.106046 1 Li s 14 2.619913 1 Li s - 127 -2.155623 7 Li s 69 -2.037077 5 Li s - 150 -2.040898 8 H s 43 1.998434 3 H s - 11 -1.852151 1 Li px 13 -1.797134 1 Li pz + 33 10.229083 2 H s 53 9.605232 4 H s + 102 6.881432 6 Li s 10 -4.774491 1 Li s + 127 -3.499331 7 Li s 131 -3.314087 7 Li s + 69 -3.159977 5 Li s 73 -3.004601 5 Li s + 98 -2.708041 6 Li s 11 -2.302349 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.627370D-02 - MO Center= 1.8D-01, 3.3D-01, 1.1D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.833822D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.846947 6 Li s 33 8.429306 2 H s - 53 7.773249 4 H s 73 -4.118751 5 Li s - 98 -4.047510 6 Li s 131 -3.030145 7 Li s - 127 -2.967431 7 Li s 69 -2.378811 5 Li s - 43 -2.334095 3 H s 10 -2.245951 1 Li s + 102 5.304336 6 Li s 14 -3.064038 1 Li s + 150 -2.563209 8 H s 33 -2.479975 2 H s + 43 2.309658 3 H s 98 2.290937 6 Li s + 53 -1.815625 4 H s 149 1.805405 8 H s + 42 -1.731367 3 H s 73 -1.179051 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.419349D-02 - MO Center= -5.4D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.429648D-02 + MO Center= -5.0D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.109871 4 H s 33 6.787729 2 H s - 131 -5.899465 7 Li s 73 5.382471 5 Li s - 17 2.815450 1 Li pz 15 -2.750014 1 Li px - 68 1.549008 5 Li pz 65 1.524533 5 Li s - 97 -1.492647 6 Li pz 124 -1.480430 7 Li px + 53 -7.034864 4 H s 33 6.898001 2 H s + 73 5.728194 5 Li s 131 -5.578403 7 Li s + 15 -2.802857 1 Li px 17 2.760951 1 Li pz + 124 -1.558534 7 Li px 68 1.522026 5 Li pz + 123 -1.525489 7 Li s 97 -1.486813 6 Li pz - Vector 60 Occ=0.000000D+00 E= 9.185950D-02 - MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.197665D-02 + MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.068242 7 Li s 69 9.996837 5 Li s - 53 -7.771751 4 H s 33 6.891244 2 H s - 13 6.182786 1 Li pz 11 -6.092985 1 Li px - 73 -5.390180 5 Li s 131 5.329512 7 Li s - 130 3.006199 7 Li pz 70 -2.925866 5 Li px + 69 10.209202 5 Li s 127 -10.126599 7 Li s + 33 7.377418 2 H s 53 -7.377714 4 H s + 13 6.278964 1 Li pz 11 -6.187318 1 Li px + 73 -5.538451 5 Li s 131 5.472732 7 Li s + 130 3.057188 7 Li pz 70 -3.021659 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.578953D-02 - MO Center= 3.3D-02, 5.9D-01, 1.3D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.540959D-02 + MO Center= 2.4D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.340694 6 Li s 150 -2.629105 8 H s - 33 -2.497669 2 H s 98 2.305604 6 Li s - 43 2.255630 3 H s 127 2.118798 7 Li s - 131 -1.910131 7 Li s 149 1.575045 8 H s - 10 -1.536764 1 Li s 42 -1.410058 3 H s + 102 8.605076 6 Li s 14 -6.558385 1 Li s + 150 -3.489019 8 H s 43 3.402258 3 H s + 149 1.946252 8 H s 42 -1.935535 3 H s + 98 1.898547 6 Li s 10 -1.623438 1 Li s + 103 -1.253306 6 Li px 131 -1.228073 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.007400D-01 - MO Center= -6.4D-01, -1.6D+00, -8.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.006948D-01 + MO Center= -7.7D-01, -1.5D+00, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.804605 5 Li dxy 145 -0.765129 7 Li dyz - 69 0.498556 5 Li s 127 -0.433462 7 Li s - 53 -0.430944 4 H s 28 0.388220 1 Li dyz - 25 -0.363847 1 Li dxy 102 -0.360610 6 Li s - 86 0.316083 5 Li dyy 13 0.302504 1 Li pz + 145 -0.965154 7 Li dyz 84 0.945545 5 Li dxy + 127 0.453664 7 Li s 69 -0.423303 5 Li s + 28 0.411319 1 Li dyz 25 -0.399935 1 Li dxy + 33 -0.383024 2 H s 53 0.321314 4 H s + 113 0.296238 6 Li dxy 116 -0.297199 6 Li dyz - Vector 63 Occ=0.000000D+00 E= 1.261083D-01 - MO Center= 8.2D-02, -1.2D+00, 2.1D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252314D-01 + MO Center= 1.8D-01, -1.4D+00, 2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.937587 4 H s 33 -3.876880 2 H s - 10 3.617457 1 Li s 94 1.975363 6 Li s - 102 1.702179 6 Li s 95 -1.475401 6 Li px - 14 -1.466936 1 Li s 97 -1.427341 6 Li pz - 124 1.217504 7 Li px 68 1.189427 5 Li pz + 53 -3.964009 4 H s 33 -3.930119 2 H s + 10 3.867470 1 Li s 14 -2.006196 1 Li s + 94 1.961365 6 Li s 95 -1.546162 6 Li px + 97 -1.548301 6 Li pz 68 1.260938 5 Li pz + 124 1.211387 7 Li px 11 1.195530 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.338242D-01 - MO Center= -2.5D-01, -1.5D+00, -7.5D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.337424D-01 + MO Center= -6.9D-01, -1.5D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.819529 2 H s 53 -3.770553 4 H s - 13 -2.714506 1 Li pz 11 2.477463 1 Li px - 69 -2.204112 5 Li s 127 2.153689 7 Li s - 130 -1.101229 7 Li pz 123 -1.080076 7 Li s - 70 1.065914 5 Li px 65 0.924073 5 Li s + 33 4.381542 2 H s 53 -4.235851 4 H s + 13 -2.673842 1 Li pz 11 2.584671 1 Li px + 127 2.243194 7 Li s 69 -2.187462 5 Li s + 130 -1.142566 7 Li pz 70 1.089482 5 Li px + 123 -1.032744 7 Li s 65 0.983545 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.401084D-01 - MO Center= -1.1D+00, -1.7D+00, -4.6D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.404053D-01 + MO Center= -6.1D-01, -1.5D+00, -9.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.107448 4 H s 33 3.613550 2 H s - 10 -2.233830 1 Li s 14 1.390916 1 Li s - 11 -1.167014 1 Li px 127 -1.116914 7 Li s - 98 -1.091653 6 Li s 94 -1.004855 6 Li s - 145 -0.844438 7 Li dyz 84 -0.741765 5 Li dxy + 33 3.942153 2 H s 53 3.749228 4 H s + 10 -2.207154 1 Li s 13 -1.095080 1 Li pz + 94 -1.035139 6 Li s 98 -1.021154 6 Li s + 102 -0.980518 6 Li s 69 -0.962369 5 Li s + 11 -0.822810 1 Li px 14 0.773687 1 Li s - Vector 66 Occ=0.000000D+00 E= 1.440612D-01 - MO Center= -8.2D-01, -1.6D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.433349D-01 + MO Center= -7.0D-01, -1.5D+00, -7.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.017997 6 Li s 73 -1.497841 5 Li s - 131 -1.420985 7 Li s 14 -0.970596 1 Li s - 33 -0.934774 2 H s 53 -0.917840 4 H s - 98 0.757805 6 Li s 145 -0.756590 7 Li dyz - 84 -0.741492 5 Li dxy 103 -0.624741 6 Li px + 102 2.797400 6 Li s 131 -1.246990 7 Li s + 73 -1.234452 5 Li s 84 -1.053110 5 Li dxy + 145 -1.027065 7 Li dyz 103 -0.477998 6 Li px + 105 -0.467402 6 Li pz 25 0.456457 1 Li dxy + 142 -0.453462 7 Li dxy 87 -0.446032 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.672614D-01 - MO Center= -4.4D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668561D-01 + MO Center= -4.0D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.657041 6 Li s 73 -0.976958 5 Li s - 131 -0.955285 7 Li s 87 -0.924431 5 Li dyz - 142 -0.892037 7 Li dxy 145 0.776088 7 Li dyz - 84 0.749929 5 Li dxy 14 -0.592804 1 Li s - 43 -0.439455 3 H s 116 -0.439011 6 Li dyz + 102 1.929562 6 Li s 131 -1.238774 7 Li s + 73 -1.224139 5 Li s 87 -1.001224 5 Li dyz + 142 -0.949309 7 Li dxy 145 0.796222 7 Li dyz + 84 0.765636 5 Li dxy 14 0.685924 1 Li s + 116 -0.536311 6 Li dyz 113 -0.501157 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.834866D-01 - MO Center= 2.2D-01, -1.1D+00, 2.9D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.829124D-01 + MO Center= 2.9D-01, -1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.068287 6 Li dxy 116 -1.069627 6 Li dyz - 142 0.700553 7 Li dxy 87 -0.668112 5 Li dyz - 112 -0.311467 6 Li dxx 117 0.277065 6 Li dzz - 144 0.275653 7 Li dyy 85 0.267366 5 Li dxz - 86 -0.264314 5 Li dyy 143 -0.258609 7 Li dxz + 113 1.141809 6 Li dxy 116 -1.137265 6 Li dyz + 142 0.865777 7 Li dxy 87 -0.810764 5 Li dyz + 84 -0.290757 5 Li dxy 25 -0.252169 1 Li dxy + 145 0.251979 7 Li dyz 28 0.233347 1 Li dyz + 129 0.161127 7 Li py 71 -0.144605 5 Li py - Vector 69 Occ=0.000000D+00 E= 1.983740D-01 - MO Center= -2.2D-01, -1.3D+00, -3.0D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981466D-01 + MO Center= -2.3D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.399164 6 Li s 53 -2.402032 4 H s - 33 -2.236028 2 H s 69 -1.570430 5 Li s - 102 -1.482789 6 Li s 127 -1.487054 7 Li s - 99 -1.344788 6 Li px 101 -1.346262 6 Li pz - 14 1.230573 1 Li s 85 1.154069 5 Li dxz + 98 4.907026 6 Li s 33 -3.102989 2 H s + 53 -3.024694 4 H s 14 1.963316 1 Li s + 102 -1.731800 6 Li s 99 -1.491837 6 Li px + 101 -1.469351 6 Li pz 127 -1.387801 7 Li s + 69 -1.337041 5 Li s 85 1.115061 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141527D-01 - MO Center= -2.2D-01, -1.4D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.136187D-01 + MO Center= -1.0D-01, -1.3D+00, 2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.419588 4 H s 33 12.264929 2 H s - 98 -9.332104 6 Li s 14 -5.600432 1 Li s - 94 -3.972296 6 Li s 127 -3.454311 7 Li s - 69 -3.366435 5 Li s 6 -2.859314 1 Li s - 65 -2.622000 5 Li s 123 -2.584415 7 Li s + 33 12.755087 2 H s 53 11.790103 4 H s + 98 -9.765287 6 Li s 94 -4.251051 6 Li s + 14 -3.763792 1 Li s 102 3.604505 6 Li s + 127 -3.433405 7 Li s 69 -3.115243 5 Li s + 6 -2.758844 1 Li s 123 -2.766097 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.244827D-01 - MO Center= 3.5D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221232D-01 + MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.959197 6 Li s 14 -4.437505 1 Li s - 53 -3.411226 4 H s 33 -3.238546 2 H s - 131 2.245354 7 Li s 73 2.038210 5 Li s - 52 -1.667654 4 H s 32 -1.566793 2 H s - 94 1.288863 6 Li s 101 -1.281189 6 Li pz + 14 5.081730 1 Li s 98 -2.988806 6 Li s + 131 -2.209765 7 Li s 73 -2.059407 5 Li s + 69 1.891381 5 Li s 127 1.719048 7 Li s + 32 1.267976 2 H s 115 1.273746 6 Li dyy + 10 -1.139278 1 Li s 72 1.112217 5 Li pz - Vector 72 Occ=0.000000D+00 E= 2.346721D-01 - MO Center= -3.2D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348476D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.403791 7 Li s 73 6.062011 5 Li s - 17 4.583702 1 Li pz 15 -4.499049 1 Li px - 127 -2.854358 7 Li s 69 2.835384 5 Li s - 53 -2.436280 4 H s 33 2.209025 2 H s - 32 1.567222 2 H s 52 -1.537111 4 H s + 73 6.361441 5 Li s 131 -6.207406 7 Li s + 17 4.615350 1 Li pz 15 -4.543382 1 Li px + 69 2.865318 5 Li s 127 -2.861553 7 Li s + 53 -2.465910 4 H s 33 2.181065 2 H s + 52 -1.628392 4 H s 74 -1.530494 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.456736D-01 - MO Center= -9.4D-01, -1.7D+00, -9.2D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.461046D-01 + MO Center= -9.8D-01, -1.5D+00, -9.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.761445 2 H s 53 -6.575990 4 H s - 131 5.178638 7 Li s 73 -4.996568 5 Li s - 127 -2.808135 7 Li s 69 2.786788 5 Li s - 17 -2.073443 1 Li pz 52 -2.065131 4 H s - 15 1.949565 1 Li px 32 1.913700 2 H s + 53 -6.799467 4 H s 33 6.477807 2 H s + 131 5.205093 7 Li s 73 -5.164165 5 Li s + 69 2.783049 5 Li s 127 -2.768359 7 Li s + 15 2.074969 1 Li px 17 -2.066565 1 Li pz + 32 2.024629 2 H s 52 -1.890446 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540233D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519760D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.590523 6 Li s 14 -1.237244 1 Li s - 25 -1.106517 1 Li dxy 116 -1.104788 6 Li dyz - 113 -1.098402 6 Li dxy 28 -1.047579 1 Li dyz - 26 0.806387 1 Li dxz 27 -0.793921 1 Li dyy - 98 0.775608 6 Li s 115 -0.746386 6 Li dyy + 102 2.090562 6 Li s 25 -1.542086 1 Li dxy + 28 -1.526125 1 Li dyz 113 -1.398517 6 Li dxy + 116 -1.386369 6 Li dyz 73 -0.970357 5 Li s + 131 -0.804424 7 Li s 8 -0.723930 1 Li py + 96 0.639628 6 Li py 105 -0.357204 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.763503D-01 - MO Center= -2.6D-01, -1.2D+00, 4.5D-02, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.752793D-01 + MO Center= 5.5D-02, -1.3D+00, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -6.211669 2 H s 14 5.929343 1 Li s - 32 -5.630461 2 H s 94 5.257756 6 Li s - 52 -4.093373 4 H s 95 -3.803731 6 Li px - 53 -3.672444 4 H s 124 3.540052 7 Li px - 102 -3.449979 6 Li s 123 3.343941 7 Li s + 14 7.010494 1 Li s 94 5.392104 6 Li s + 32 -5.027839 2 H s 33 -4.832458 2 H s + 52 -4.283938 4 H s 102 -4.168204 6 Li s + 95 -3.870261 6 Li px 53 -3.850385 4 H s + 97 -3.460178 6 Li pz 124 3.213248 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.779188D-01 - MO Center= -8.9D-01, -1.8D+00, -9.9D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.783941D-01 + MO Center= -9.9D-01, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.629597 4 H s 52 2.582097 4 H s - 33 -1.987913 2 H s 97 1.520817 6 Li pz - 68 -1.406501 5 Li pz 69 -1.363580 5 Li s - 65 -1.316595 5 Li s 28 -1.145890 1 Li dyz - 32 -1.109555 2 H s 25 1.101780 1 Li dxy + 28 -1.613093 1 Li dyz 25 1.587591 1 Li dxy + 33 1.487092 2 H s 53 -1.470885 4 H s + 145 -1.047958 7 Li dyz 84 1.042154 5 Li dxy + 52 -0.968305 4 H s 32 0.932136 2 H s + 87 -0.659166 5 Li dyz 142 0.639523 7 Li dxy - Vector 77 Occ=0.000000D+00 E= 2.809585D-01 - MO Center= -7.1D-01, -1.6D+00, -9.4D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.807151D-01 + MO Center= -7.7D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -9.011290 4 H s 33 8.370306 2 H s - 52 -5.883070 4 H s 32 5.202345 2 H s - 69 3.312765 5 Li s 97 -3.289854 6 Li pz - 68 3.169838 5 Li pz 95 3.042755 6 Li px - 127 -3.007713 7 Li s 65 2.780632 5 Li s + 53 -9.255329 4 H s 33 9.016860 2 H s + 52 -5.982004 4 H s 32 5.676381 2 H s + 97 -3.624594 6 Li pz 69 3.438658 5 Li s + 68 3.290448 5 Li pz 127 -3.214222 7 Li s + 95 3.027816 6 Li px 124 -3.024732 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.998516D-01 - MO Center= -4.9D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.974036D-01 + MO Center= -4.3D-01, -1.3D+00, -5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.670070 1 Li s 102 -11.587027 6 Li s - 10 -5.633075 1 Li s 6 -4.802873 1 Li s - 9 -3.868846 1 Li pz 7 -3.638338 1 Li px - 97 -3.084574 6 Li pz 33 2.977164 2 H s - 94 2.954005 6 Li s 95 -2.816024 6 Li px + 14 15.635793 1 Li s 102 -11.557282 6 Li s + 10 -5.618834 1 Li s 6 -4.851961 1 Li s + 7 -4.003001 1 Li px 9 -3.815287 1 Li pz + 53 3.638870 4 H s 33 3.193422 2 H s + 95 -2.871943 6 Li px 114 2.866071 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.124702D-01 - MO Center= -5.8D-01, -1.6D+00, -6.6D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124259D-01 + MO Center= -5.9D-01, -1.5D+00, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.834970 4 H s 33 6.755253 2 H s - 69 6.048992 5 Li s 127 -6.030285 7 Li s - 73 -5.476552 5 Li s 131 5.194418 7 Li s - 65 3.667113 5 Li s 123 -3.585003 7 Li s - 32 3.390343 2 H s 52 -3.364380 4 H s + 53 -6.860899 4 H s 33 6.698391 2 H s + 69 6.107574 5 Li s 127 -5.988158 7 Li s + 131 5.302929 7 Li s 73 -5.246843 5 Li s + 65 3.683237 5 Li s 123 -3.582520 7 Li s + 52 -3.422024 4 H s 32 3.294902 2 H s - Vector 80 Occ=0.000000D+00 E= 3.314564D-01 - MO Center= -4.1D-01, -7.7D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294206D-01 + MO Center= -4.0D-01, -5.7D-01, -4.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.801062 1 Li s 131 -6.621242 7 Li s - 73 -6.218536 5 Li s 10 -2.708527 1 Li s - 123 2.560328 7 Li s 65 2.428250 5 Li s - 26 2.012475 1 Li dxz 127 1.860953 7 Li s - 69 1.840392 5 Li s 102 1.623639 6 Li s + 14 11.303296 1 Li s 73 -6.577930 5 Li s + 131 -6.504936 7 Li s 10 -2.902337 1 Li s + 65 2.595262 5 Li s 123 2.520516 7 Li s + 26 1.949554 1 Li dxz 69 1.957572 5 Li s + 127 1.874298 7 Li s 68 1.618206 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.617148D-01 - MO Center= -2.5D-01, -7.6D-01, -4.3D-01, r^2= 1.7D+01 + Vector 81 Occ=0.000000D+00 E= 3.583289D-01 + MO Center= 1.9D-01, 1.0D+00, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.820245 6 Li s 14 -6.125133 1 Li s - 53 5.770148 4 H s 33 4.349780 2 H s - 98 -2.869694 6 Li s 69 -2.052564 5 Li s - 73 -2.044425 5 Li s 127 -1.939237 7 Li s - 6 1.770210 1 Li s 105 -1.471711 6 Li pz + 102 10.272446 6 Li s 131 -4.972916 7 Li s + 73 -3.991343 5 Li s 33 2.997258 2 H s + 53 2.691514 4 H s 98 -2.657101 6 Li s + 103 -1.775973 6 Li px 105 -1.691161 6 Li pz + 94 -1.615845 6 Li s 95 1.345070 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.622411D-01 - MO Center= -1.2D-01, -5.3D-01, -5.5D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.620545D-01 + MO Center= -3.9D-01, -1.4D+00, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.883955 6 Li s 73 -3.549839 5 Li s - 53 2.613662 4 H s 14 -2.142504 1 Li s - 98 -1.567295 6 Li s 33 1.245448 2 H s - 105 -1.181291 6 Li pz 103 -1.068847 6 Li px - 17 -1.007365 1 Li pz 131 -0.849758 7 Li s + 14 6.339720 1 Li s 33 -5.315488 2 H s + 53 -4.087406 4 H s 73 -3.485944 5 Li s + 127 2.312036 7 Li s 6 -2.244851 1 Li s + 69 2.183136 5 Li s 98 2.085768 6 Li s + 10 -1.887987 1 Li s 102 -1.770272 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.628341D-01 - MO Center= 1.4D-01, 1.2D+00, 4.6D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.641006D-01 + MO Center= -5.6D-02, 9.3D-02, -1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.644003 7 Li s 102 -10.775953 6 Li s - 53 4.205619 4 H s 33 -4.073206 2 H s - 15 3.670147 1 Li px 17 -2.648523 1 Li pz - 103 2.027459 6 Li px 95 -1.990607 6 Li px - 132 1.997956 7 Li px 52 1.961806 4 H s + 73 7.399806 5 Li s 102 -7.212086 6 Li s + 53 -3.440945 4 H s 17 2.162000 1 Li pz + 15 -1.521731 1 Li px 97 -1.470805 6 Li pz + 33 1.381600 2 H s 105 1.367453 6 Li pz + 76 1.260036 5 Li pz 98 1.221536 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.644757D-01 - MO Center= -1.5D-02, -6.4D-01, -2.5D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.642385D-01 + MO Center= -3.7D-01, -1.3D+00, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.011803 5 Li s 131 -7.844854 7 Li s - 33 7.172924 2 H s 53 -5.723711 4 H s - 102 -5.382793 6 Li s 17 5.175483 1 Li pz - 15 -4.640579 1 Li px 32 2.796018 2 H s - 52 -2.506613 4 H s 97 -2.367450 6 Li pz + 131 13.830758 7 Li s 73 -11.509471 5 Li s + 53 7.430644 4 H s 33 -7.281869 2 H s + 15 5.666022 1 Li px 17 -5.671861 1 Li pz + 32 -3.060606 2 H s 52 3.041751 4 H s + 95 -2.546658 6 Li px 97 2.306555 6 Li pz - Vector 85 Occ=0.000000D+00 E= 3.716081D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716640D-01 + MO Center= -5.9D-01, -1.4D+00, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.576038 1 Li s 10 2.463859 1 Li s - 94 -2.380729 6 Li s 102 -2.327324 6 Li s - 98 -2.013524 6 Li s 33 1.467179 2 H s - 6 1.218427 1 Li s 127 -1.223396 7 Li s - 53 1.050570 4 H s 29 -1.024337 1 Li dzz + 14 3.621125 1 Li s 94 -2.532706 6 Li s + 10 2.360838 1 Li s 98 -2.251035 6 Li s + 53 1.702859 4 H s 73 -1.529038 5 Li s + 33 1.191008 2 H s 6 1.181942 1 Li s + 69 -1.161185 5 Li s 127 -1.094199 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.732930D-01 - MO Center= -9.4D-01, -1.6D+00, -6.0D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731766D-01 + MO Center= -6.9D-01, -1.5D+00, -8.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.206948 7 Li py 67 1.119358 5 Li py - 121 0.863226 7 Li py 63 -0.797507 5 Li py - 129 0.740253 7 Li py 71 -0.680368 5 Li py - 28 0.534747 1 Li dyz 25 -0.530149 1 Li dxy - 126 0.329757 7 Li pz 68 -0.313343 5 Li pz + 67 1.257658 5 Li py 125 -1.218883 7 Li py + 63 -0.899182 5 Li py 121 0.868646 7 Li py + 71 -0.767987 5 Li py 129 0.741411 7 Li py + 28 0.572080 1 Li dyz 25 -0.568089 1 Li dxy + 75 0.292607 5 Li py 145 0.293421 7 Li dyz - Vector 87 Occ=0.000000D+00 E= 3.865579D-01 - MO Center= -8.2D-02, -1.5D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862427D-01 + MO Center= -3.7D-01, -1.5D+00, -7.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.461643 6 Li s 33 3.348270 2 H s - 131 2.003285 7 Li s 53 1.920962 4 H s - 94 1.887300 6 Li s 112 -1.631836 6 Li dxx - 73 1.583218 5 Li s 115 -1.567565 6 Li dyy - 117 -1.348343 6 Li dzz 13 -1.172323 1 Li pz + 102 4.233695 6 Li s 33 -2.812117 2 H s + 53 -2.380538 4 H s 73 -2.148720 5 Li s + 94 -2.013568 6 Li s 131 -1.958107 7 Li s + 115 1.670535 6 Li dyy 112 1.631560 6 Li dxx + 117 1.534565 6 Li dzz 69 1.254967 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.892781D-01 - MO Center= -5.3D-01, -1.2D+00, 5.0D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.892360D-01 + MO Center= -1.5D-01, -1.4D+00, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.223014 4 H s 33 -2.069720 2 H s - 11 -1.110570 1 Li px 102 -0.996372 6 Li s - 117 -0.862839 6 Li dzz 126 -0.737361 7 Li pz - 31 -0.697865 2 H s 99 -0.662738 6 Li px - 51 0.658722 4 H s 13 0.654165 1 Li pz + 33 2.832097 2 H s 53 -2.709659 4 H s + 11 0.978318 1 Li px 13 -0.824250 1 Li pz + 31 0.721687 2 H s 99 0.688496 6 Li px + 141 -0.688540 7 Li dxx 117 0.675331 6 Li dzz + 51 -0.668758 4 H s 126 0.655906 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.931069D-01 - MO Center= 6.4D-01, -7.4D-01, 6.5D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922611D-01 + MO Center= 7.2D-01, -6.9D-01, 7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.443448 6 Li py 102 -1.152721 6 Li s - 92 -1.113765 6 Li py 100 -1.024476 6 Li py - 73 0.610062 5 Li s 104 0.557509 6 Li py - 131 0.500334 7 Li s 97 -0.495427 6 Li pz - 95 -0.453063 6 Li px 8 -0.450373 1 Li py + 96 1.502884 6 Li py 102 1.344321 6 Li s + 92 -1.138650 6 Li py 100 -1.046764 6 Li py + 131 -0.572632 7 Li s 104 0.565066 6 Li py + 73 -0.533389 5 Li s 42 0.528700 3 H s + 8 -0.503611 1 Li py 43 -0.394571 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126680D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 + Vector 90 Occ=0.000000D+00 E= 4.125956D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.653377 1 Li py 12 -1.229331 1 Li py - 4 -1.190517 1 Li py 16 0.777770 1 Li py - 9 -0.444609 1 Li pz 7 -0.425155 1 Li px - 133 -0.394509 7 Li py 102 0.391855 6 Li s - 75 -0.389492 5 Li py 129 0.371191 7 Li py + 8 1.749656 1 Li py 12 -1.299315 1 Li py + 102 1.284414 6 Li s 4 -1.235653 1 Li py + 33 1.036914 2 H s 53 0.980311 4 H s + 16 0.819540 1 Li py 98 -0.515047 6 Li s + 95 0.466797 6 Li px 73 -0.441601 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.151967D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.146225D-01 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.975910 4 H s 33 5.584412 2 H s - 98 -3.443645 6 Li s 97 2.756911 6 Li pz - 95 2.586099 6 Li px 68 -2.237145 5 Li pz - 88 -2.163346 5 Li dzz 124 -2.131504 7 Li px - 141 -2.095586 7 Li dxx 52 2.028065 4 H s + 33 5.809724 2 H s 53 5.596796 4 H s + 98 -3.368670 6 Li s 95 2.842653 6 Li px + 97 2.682732 6 Li pz 124 -2.298032 7 Li px + 68 -2.267479 5 Li pz 88 -2.222752 5 Li dzz + 141 -2.227600 7 Li dxx 14 2.198540 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.254513D-01 - MO Center= -2.8D-01, -1.2D+00, -1.1D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256686D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.790721 2 H s 53 -4.748652 4 H s - 95 3.063824 6 Li px 97 -3.024323 6 Li pz - 32 2.934316 2 H s 52 -2.541617 4 H s - 73 -2.322939 5 Li s 127 -2.288954 7 Li s - 69 2.146355 5 Li s 131 2.076473 7 Li s + 53 -5.385243 4 H s 33 5.170524 2 H s + 97 -3.146560 6 Li pz 95 2.971560 6 Li px + 52 -2.773621 4 H s 32 2.723274 2 H s + 69 2.310055 5 Li s 131 2.310717 7 Li s + 73 -2.258167 5 Li s 127 -2.229468 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.438959D-01 - MO Center= -6.1D-01, -1.1D+00, -5.7D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446813D-01 + MO Center= -6.6D-01, -1.3D+00, -7.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.143922 4 H s 26 -5.204515 1 Li dxz - 33 5.207099 2 H s 98 -4.050885 6 Li s - 68 -3.020130 5 Li pz 124 -2.899170 7 Li px - 52 2.552459 4 H s 88 -2.516748 5 Li dzz - 7 -2.462870 1 Li px 141 -2.446405 7 Li dxx + 53 -5.814352 4 H s 33 -5.743006 2 H s + 26 5.669581 1 Li dxz 98 4.443572 6 Li s + 68 3.061035 5 Li pz 124 2.943567 7 Li px + 88 2.552148 5 Li dzz 9 2.526120 1 Li pz + 83 2.487540 5 Li dxx 146 2.484431 7 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.592329D-01 - MO Center= 7.5D-01, 3.8D+00, 7.6D-01, r^2= 6.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.617911D-01 + MO Center= 3.3D-01, 2.9D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.329078 1 Li pz 32 1.329457 2 H s - 7 1.237261 1 Li px 52 -1.138506 4 H s - 33 0.939293 2 H s 13 0.824058 1 Li pz - 11 -0.809284 1 Li px 127 -0.666217 7 Li s - 131 -0.626830 7 Li s 73 0.575128 5 Li s + 52 -2.433701 4 H s 32 2.398727 2 H s + 9 -2.258369 1 Li pz 7 2.159167 1 Li px + 69 1.875455 5 Li s 127 -1.878373 7 Li s + 13 1.729725 1 Li pz 11 -1.701552 1 Li px + 33 1.645708 2 H s 53 -1.573611 4 H s - Vector 95 Occ=0.000000D+00 E= 4.698285D-01 - MO Center= -7.8D-01, -1.2D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.711877D-01 + MO Center= -4.9D-01, 6.9D-02, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.127800 7 Li s 73 6.951645 5 Li s - 33 -5.461992 2 H s 127 5.305939 7 Li s - 32 -5.213520 2 H s 69 -4.997508 5 Li s - 52 4.929508 4 H s 53 4.795923 4 H s - 7 -4.103791 1 Li px 9 3.975712 1 Li pz + 73 7.073800 5 Li s 131 -7.022402 7 Li s + 33 -5.104786 2 H s 53 4.967710 4 H s + 69 -4.909127 5 Li s 127 4.885323 7 Li s + 52 4.662693 4 H s 32 -4.637329 2 H s + 9 3.752770 1 Li pz 7 -3.560304 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.877176D-01 - MO Center= -4.4D-01, -5.9D-01, -3.8D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.914776D-01 + MO Center= -6.0D-01, -1.4D+00, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.460160 1 Li dzz 24 3.298797 1 Li dxx - 9 2.646129 1 Li pz 97 2.635324 6 Li pz - 95 2.200477 6 Li px 7 2.026292 1 Li px - 117 -1.996163 6 Li dzz 6 -1.962565 1 Li s - 102 1.923814 6 Li s 112 -1.840797 6 Li dxx + 24 3.703138 1 Li dxx 29 3.698753 1 Li dzz + 7 2.979771 1 Li px 9 2.849640 1 Li pz + 95 2.779714 6 Li px 97 2.615364 6 Li pz + 102 2.336707 6 Li s 112 -2.286783 6 Li dxx + 117 -2.201267 6 Li dzz 114 -2.091228 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.064265D-01 - MO Center= 5.8D-01, 2.6D+00, 6.2D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.960780D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.475826 6 Li s 33 -4.733050 2 H s - 53 -4.749414 4 H s 94 2.286355 6 Li s - 99 -1.790450 6 Li px 10 -1.736795 1 Li s - 101 -1.745325 6 Li pz 124 1.515275 7 Li px - 68 1.474642 5 Li pz 141 1.385333 7 Li dxx + 98 4.438317 6 Li s 33 -3.302181 2 H s + 53 -3.303563 4 H s 94 1.818227 6 Li s + 14 1.255337 1 Li s 99 -1.231830 6 Li px + 101 -1.213774 6 Li pz 6 1.082738 1 Li s + 102 -1.040588 6 Li s 68 1.009942 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.232099D-01 + MO Center= -3.7D-01, -1.4D+00, -4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.686870 5 Li s 131 -3.675685 7 Li s + 124 2.489315 7 Li px 65 2.413058 5 Li s + 68 -2.422476 5 Li pz 141 2.404314 7 Li dxx + 88 -2.390800 5 Li dzz 123 -2.292003 7 Li s + 9 -2.116431 1 Li pz 7 2.067519 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.313078D-01 + MO Center= 3.2D-01, 9.1D-01, 3.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.311722 4 H s 33 7.220210 2 H s + 98 -5.567033 6 Li s 52 4.515274 4 H s + 32 4.404099 2 H s 112 -2.749899 6 Li dxx + 117 -2.756196 6 Li dzz 95 2.569021 6 Li px + 97 2.575136 6 Li pz 29 -2.259119 1 Li dzz + + Vector 100 Occ=0.000000D+00 E= 5.354772D-01 + MO Center= 5.1D-01, 2.6D+00, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.944494 6 Li s 33 5.013792 2 H s + 53 5.020507 4 H s 14 -4.231991 1 Li s + 52 3.409173 4 H s 32 3.356375 2 H s + 149 3.145146 8 H s 42 -2.951515 3 H s + 98 -2.813866 6 Li s 150 -2.520253 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.141043D-01 + MO Center= 1.6D-01, -1.4D+00, 8.2D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.477993 4 H s 32 9.082372 2 H s + 97 -3.817397 6 Li pz 95 3.589235 6 Li px + 33 3.375411 2 H s 65 3.331151 5 Li s + 53 -3.285490 4 H s 123 -3.259569 7 Li s + 68 3.156773 5 Li pz 124 -2.918343 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.321630D-01 + MO Center= -3.8D-02, -1.4D+00, 1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.704595 2 H s 52 8.012405 4 H s + 94 -5.924238 6 Li s 124 -3.613310 7 Li px + 68 -3.460484 5 Li pz 33 3.285379 2 H s + 6 -3.264050 1 Li s 95 3.157971 6 Li px + 53 2.963597 4 H s 123 -2.937862 7 Li s + + Vector 103 Occ=0.000000D+00 E= 6.615142D-01 + MO Center= -4.1D-02, -1.4D+00, -1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.830334 2 H py 58 -0.814102 4 H py + 116 -0.433648 6 Li dyz 113 0.427978 6 Li dxy + 142 -0.365676 7 Li dxy 87 0.350340 5 Li dyz + 28 -0.285872 1 Li dyz 25 0.279599 1 Li dxy + 32 0.221963 2 H s 52 0.170579 4 H s + + Vector 104 Occ=0.000000D+00 E= 6.947961D-01 + MO Center= -6.9D-03, -1.4D+00, -5.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.843980 4 H py 38 0.830626 2 H py + 102 0.509819 6 Li s 53 -0.483338 4 H s + 87 -0.460038 5 Li dyz 98 0.454157 6 Li s + 142 -0.454482 7 Li dxy 96 -0.402741 6 Li py + 116 0.378082 6 Li dyz 33 -0.369649 2 H s + + Vector 105 Occ=0.000000D+00 E= 7.575064D-01 + MO Center= -4.3D-01, -1.4D+00, -4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.245333 2 H s 52 -3.024708 4 H s + 9 -1.716453 1 Li pz 7 1.683528 1 Li px + 24 1.409939 1 Li dxx 29 -1.365305 1 Li dzz + 95 1.057807 6 Li px 33 1.007607 2 H s + 97 -0.975735 6 Li pz 39 -0.862428 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.023598D-01 + MO Center= 1.6D-01, -1.4D+00, 9.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.156298 2 H s 53 -1.063538 4 H s + 95 1.054957 6 Li px 97 -1.043200 6 Li pz + 32 1.029273 2 H s 117 1.032840 6 Li dzz + 112 -1.023984 6 Li dxx 52 -0.962667 4 H s + 65 -0.945255 5 Li s 123 0.867443 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.173199D-01 + MO Center= -2.3D-01, -1.2D+00, -2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.408601 4 H s 32 2.356653 2 H s + 6 -2.169576 1 Li s 33 -1.783419 2 H s + 53 -1.737985 4 H s 102 -1.681796 6 Li s + 98 1.583114 6 Li s 14 1.415055 1 Li s + 7 -1.255281 1 Li px 9 -1.212154 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.309362D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.349845 6 Li s 98 -1.377778 6 Li s + 53 1.180472 4 H s 33 1.163186 2 H s + 131 -0.944937 7 Li s 73 -0.903154 5 Li s + 148 -0.745563 8 H s 41 -0.731294 3 H s + 42 0.672359 3 H s 47 0.644027 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.528977D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.847119 3 H px 49 -0.846966 3 H pz + 154 -0.847387 8 H px 156 0.846937 8 H pz + 33 0.311862 2 H s 53 -0.300338 4 H s + 32 0.271051 2 H s 52 -0.263693 4 H s + 97 -0.156430 6 Li pz 95 0.155376 6 Li px + + Vector 110 Occ=0.000000D+00 E= 8.535837D-01 + MO Center= 8.1D-01, 4.5D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.178834 3 H py 155 -1.180995 8 H py + 102 -0.470908 6 Li s 94 -0.406675 6 Li s + 73 0.338786 5 Li s 131 0.335329 7 Li s + 52 0.283539 4 H s 32 0.280506 2 H s + 14 -0.211262 1 Li s 10 0.163470 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.768658D-01 + MO Center= -1.8D-01, -1.3D+00, -1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.899190 7 Li s 65 1.845063 5 Li s + 127 1.120874 7 Li s 69 1.063829 5 Li s + 53 -1.034860 4 H s 33 -1.029698 2 H s + 98 -1.003285 6 Li s 94 -0.928427 6 Li s + 115 0.930256 6 Li dyy 144 -0.751159 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068120D+00 + MO Center= -6.8D-01, -1.5D+00, -5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.962642 7 Li dyz 78 0.938161 5 Li dxy + 136 -0.898607 7 Li dxy 81 0.863595 5 Li dyz + 145 0.430465 7 Li dyz 84 -0.416350 5 Li dxy + 142 0.350770 7 Li dxy 87 -0.337858 5 Li dyz + 110 -0.312639 6 Li dyz 107 0.305571 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074042D+00 + MO Center= -6.1D-01, -1.5D+00, -7.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.030109 5 Li dxy 139 1.007125 7 Li dyz + 81 0.847639 5 Li dyz 136 0.821120 7 Li dxy + 102 0.723954 6 Li s 84 -0.478683 5 Li dxy + 145 -0.471523 7 Li dyz 87 -0.341060 5 Li dyz + 142 -0.329884 7 Li dxy 14 -0.321170 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080534D+00 + MO Center= -9.0D-01, -1.5D+00, -5.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.850880 1 Li s 138 -0.678306 7 Li dyy + 80 -0.625078 5 Li dyy 140 0.597891 7 Li dzz + 14 -0.585356 1 Li s 77 0.573380 5 Li dxx + 137 0.532568 7 Li dxz 73 0.522267 5 Li s + 53 0.465836 4 H s 79 0.461641 5 Li dxz + + Vector 115 Occ=0.000000D+00 E= 1.084746D+00 + MO Center= -5.5D-01, -1.5D+00, -8.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.879951 5 Li s 131 -1.888844 7 Li s + 17 0.866974 1 Li pz 15 -0.853074 1 Li px + 33 -0.855642 2 H s 79 -0.740094 5 Li dxz + 137 0.703806 7 Li dxz 80 0.678292 5 Li dyy + 53 0.673552 4 H s 138 -0.633507 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.096037D+00 + MO Center= -4.1D-01, -1.5D+00, -7.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.010804 5 Li dxy 139 -0.946006 7 Li dyz + 81 -0.903740 5 Li dyz 136 0.844094 7 Li dxy + 84 -0.565870 5 Li dxy 145 0.529198 7 Li dyz + 87 0.433562 5 Li dyz 110 0.414015 6 Li dyz + 142 -0.398538 7 Li dxy 107 -0.376482 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098656D+00 + MO Center= -7.5D-01, -1.5D+00, -4.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.005611 7 Li dxy 81 0.948730 5 Li dyz + 139 -0.947215 7 Li dyz 78 -0.875096 5 Li dxy + 145 0.501734 7 Li dyz 142 -0.483755 7 Li dxy + 84 0.462112 5 Li dxy 87 -0.459374 5 Li dyz + 107 -0.342940 6 Li dxy 110 -0.323008 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.113105D+00 + MO Center= -7.4D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089211 1 Li s 14 -3.791276 1 Li s + 10 2.207239 1 Li s 27 -1.377244 1 Li dyy + 131 1.363655 7 Li s 73 1.337887 5 Li s + 123 -1.301656 7 Li s 65 -1.156829 5 Li s + 79 -1.079900 5 Li dxz 102 1.081824 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121826D+00 + MO Center= 4.9D-01, -1.3D+00, 1.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.511291 6 Li s 53 -2.758115 4 H s + 65 2.574659 5 Li s 98 2.206964 6 Li s + 33 -2.079535 2 H s 123 2.055612 7 Li s + 102 -1.876382 6 Li s 52 -1.389596 4 H s + 115 -1.336986 6 Li dyy 6 -1.095226 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125159D+00 + MO Center= -2.2D-01, -1.4D+00, 5.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.841655 2 H s 123 -3.629667 7 Li s + 53 -3.530450 4 H s 65 3.327759 5 Li s + 32 2.371970 2 H s 52 -2.189363 4 H s + 127 -1.951595 7 Li s 69 1.936548 5 Li s + 95 1.354311 6 Li px 97 -1.288605 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138075D+00 + MO Center= 7.8D-01, -1.2D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.319120 6 Li dxy 110 1.276515 6 Li dyz + 113 -0.787604 6 Li dxy 116 -0.763700 6 Li dyz + 102 0.712444 6 Li s 131 -0.438517 7 Li s + 136 0.433425 7 Li dxy 73 -0.430398 5 Li s + 81 0.432085 5 Li dyz 142 -0.316061 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151186D+00 + MO Center= 6.9D-01, -1.3D+00, 6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.285598 6 Li dyz 107 1.246651 6 Li dxy + 113 -0.648921 6 Li dxy 116 0.650723 6 Li dyz + 81 -0.561676 5 Li dyz 136 0.542185 7 Li dxy + 87 0.402251 5 Li dyz 142 -0.390081 7 Li dxy + 22 0.267209 1 Li dyz 19 -0.143501 1 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.152382D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.379779 1 Li dxy 22 1.343991 1 Li dyz + 25 -0.820459 1 Li dxy 28 -0.803090 1 Li dyz + 14 -0.364294 1 Li s 102 0.361351 6 Li s + 116 -0.273165 6 Li dyz 20 -0.252853 1 Li dxz + 21 0.238977 1 Li dyy 113 -0.215682 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.162299D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.881904 5 Li s 131 -1.794637 7 Li s + 69 -1.649013 5 Li s 127 1.619391 7 Li s + 123 1.354894 7 Li s 65 -1.317838 5 Li s + 13 -1.122255 1 Li pz 11 1.079976 1 Li px + 85 1.076494 5 Li dxz 7 1.049600 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171243D+00 + MO Center= 2.7D-01, -1.3D+00, 2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.959499 1 Li s 94 1.620088 6 Li s + 108 1.626102 6 Li dxz 14 -1.219907 1 Li s + 114 -1.123240 6 Li dxz 112 -0.916750 6 Li dxx + 117 -0.896660 6 Li dzz 21 -0.878953 1 Li dyy + 24 -0.764429 1 Li dxx 10 -0.752070 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186704D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.877801 6 Li s 6 -4.400255 1 Li s + 14 2.547208 1 Li s 102 -1.813983 6 Li s + 115 -1.785269 6 Li dyy 10 -1.684223 1 Li s + 27 1.648612 1 Li dyy 117 -1.378626 6 Li dzz + 112 -1.371579 6 Li dxx 98 1.296114 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194667D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.415933 1 Li dyz 19 1.393655 1 Li dxy + 28 0.954353 1 Li dyz 25 -0.939145 1 Li dxy + 145 0.369532 7 Li dyz 84 -0.364206 5 Li dxy + 87 0.231945 5 Li dyz 142 -0.227688 7 Li dxy + 67 0.202872 5 Li py 125 -0.203080 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.259092D+00 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.021058 5 Li s 131 -1.916466 7 Li s + 17 1.186525 1 Li pz 15 -1.173795 1 Li px + 52 0.992687 4 H s 33 0.940301 2 H s + 18 -0.904192 1 Li dxx 23 0.907919 1 Li dzz + 32 -0.866299 2 H s 53 -0.805793 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304349D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.479141 5 Li s 123 6.387549 7 Li s + 14 4.252051 1 Li s 94 -3.020994 6 Li s + 131 -2.003251 7 Li s 73 -1.961185 5 Li s + 86 -1.829950 5 Li dyy 144 -1.792472 7 Li dyy + 26 1.719071 1 Li dxz 83 -1.669262 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343755D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.526396 3 H s 148 -6.525391 8 H s + 47 2.827293 3 H px 49 2.834350 3 H pz + 154 2.828665 8 H px 156 2.835736 8 H pz + 42 1.045372 3 H s 149 -1.050220 8 H s + 14 1.036711 1 Li s 102 -0.894569 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390572D+00 + MO Center= -4.0D-01, -1.4D+00, -5.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.164301 5 Li s 123 4.664726 7 Li s + 6 2.443944 1 Li s 98 -2.247496 6 Li s + 83 -2.156018 5 Li dxx 86 -1.982307 5 Li dyy + 88 -1.991399 5 Li dzz 146 -1.966753 7 Li dzz + 141 -1.805655 7 Li dxx 144 -1.805109 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.422522D+00 + MO Center= -3.6D-01, -1.4D+00, -1.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.882945 7 Li s 65 11.011296 5 Li s + 141 4.407188 7 Li dxx 146 4.308463 7 Li dzz + 88 -4.097729 5 Li dzz 144 4.063713 7 Li dyy + 83 -3.980799 5 Li dxx 86 -3.754322 5 Li dyy + 33 -2.406329 2 H s 135 2.353284 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.470970D+00 + MO Center= -5.2D-01, -1.5D+00, -7.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.404940 5 Li s 123 12.686491 7 Li s + 88 -5.380213 5 Li dzz 141 -5.103137 7 Li dxx + 83 -4.632472 5 Li dxx 86 -4.543981 5 Li dyy + 146 -4.391566 7 Li dzz 144 -4.311627 7 Li dyy + 53 4.069541 4 H s 6 4.019429 1 Li s + + Vector 134 Occ=0.000000D+00 E= 1.503825D+00 + MO Center= -3.5D-01, -1.4D+00, -2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.253465 7 Li s 65 10.980058 5 Li s + 141 4.144279 7 Li dxx 88 -4.045566 5 Li dzz + 146 3.769771 7 Li dzz 83 -3.665865 5 Li dxx + 144 3.601450 7 Li dyy 86 -3.516823 5 Li dyy + 138 2.110650 7 Li dyy 80 -2.052014 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529305D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.207823 6 Li s 6 11.018355 1 Li s + 112 -7.117226 6 Li dxx 117 -7.115810 6 Li dzz + 115 -6.454263 6 Li dyy 29 -3.977035 1 Li dzz + 24 -3.945012 1 Li dxx 27 -3.666231 1 Li dyy + 109 -3.630576 6 Li dyy 90 -3.483779 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585771D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.794335 1 Li s 94 -10.604240 6 Li s + 24 -7.531439 1 Li dxx 29 -7.543232 1 Li dzz + 27 -6.374921 1 Li dyy 112 4.528779 6 Li dxx + 117 4.529363 6 Li dzz 21 -3.783690 1 Li dyy + 115 3.751662 6 Li dyy 2 -3.560792 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.249794D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.010506 6 Li s 131 -1.436660 7 Li s + 148 -1.435009 8 H s 41 -1.424337 3 H s + 73 -1.396385 5 Li s 33 1.179507 2 H s + 53 1.171710 4 H s 40 1.120278 3 H s + 147 1.125510 8 H s 42 1.042848 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368471D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711902 3 H s 148 -3.702123 8 H s + 102 2.096810 6 Li s 42 -1.973517 3 H s + 149 1.971981 8 H s 14 -1.653509 1 Li s + 150 -1.368638 8 H s 43 1.335633 3 H s + 40 -1.101080 3 H s 147 1.095288 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421074D+00 + MO Center= 1.3D-01, -1.4D+00, -1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.237791 4 H s 32 4.671380 2 H s + 51 -2.347530 4 H s 31 -2.084079 2 H s + 68 -1.736798 5 Li pz 124 -1.545861 7 Li px + 53 1.421659 4 H s 97 1.411338 6 Li pz + 33 1.333628 2 H s 117 -1.338616 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.437676D+00 + MO Center= -1.3D-01, -1.4D+00, 1.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.270140 2 H s 52 -4.597766 4 H s + 31 -2.305166 2 H s 51 2.022054 4 H s + 95 1.737607 6 Li px 97 -1.578527 6 Li pz + 33 1.564491 2 H s 124 -1.561226 7 Li px + 68 1.351158 5 Li pz 30 1.253840 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.237176D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.961018 6 Li s 41 -0.561341 3 H s + 148 -0.548542 8 H s 153 0.518503 8 H pz + 44 -0.515312 3 H px 46 -0.516601 3 H pz + 151 0.517187 8 H px 98 -0.438718 6 Li s + 131 -0.435279 7 Li s 73 -0.424438 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543900D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.751479 7 Li s 73 0.740626 5 Li s + 44 0.592795 3 H px 46 -0.591893 3 H pz + 151 0.588416 8 H px 153 -0.587451 8 H pz + 47 -0.285139 3 H px 49 0.284723 3 H pz + 154 -0.281654 8 H px 156 0.281173 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564311D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.399378 6 Li s 33 -1.145833 2 H s + 53 -1.135165 4 H s 45 -0.826827 3 H py + 152 -0.830291 8 H py 48 0.407387 3 H py + 155 0.406763 8 H py 14 0.340748 1 Li s + 99 -0.342438 6 Li px 101 -0.339084 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696265D+00 + MO Center= -2.0D-04, -1.4D+00, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876768 2 H py 55 -0.877370 4 H py + 38 -0.551482 2 H py 58 0.550861 4 H py + 116 0.132821 6 Li dyz 113 -0.130319 6 Li dxy + 87 -0.102292 5 Li dyz 142 0.102020 7 Li dxy + 28 0.076719 1 Li dyz 34 -0.075831 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.720355D+00 + MO Center= -2.5D-03, -1.4D+00, -1.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881177 2 H py 55 0.879730 4 H py + 38 -0.570023 2 H py 58 -0.568043 4 H py + 96 0.148705 6 Li py 98 -0.138026 6 Li s + 53 0.135289 4 H s 87 0.134104 5 Li dyz + 142 0.133704 7 Li dxy 116 -0.104458 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.818680D+00 + MO Center= 1.0D-01, -1.4D+00, -2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.472322 1 Li s 54 -0.891936 4 H px + 36 -0.762753 2 H pz 57 0.669019 4 H px + 7 0.626991 1 Li px 10 -0.602483 1 Li s + 52 -0.592005 4 H s 39 0.572457 2 H pz + 9 0.525217 1 Li pz 102 0.480336 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.831868D+00 + MO Center= -1.6D-01, -1.4D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.953069 2 H pz 131 0.946840 7 Li s + 73 -0.933312 5 Li s 54 -0.839504 4 H px + 32 0.749359 2 H s 39 -0.723682 2 H pz + 52 -0.698920 4 H s 9 -0.669211 1 Li pz + 57 0.636290 4 H px 7 0.579746 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.848727D+00 + MO Center= 8.3D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.644574 8 H px 153 0.643900 8 H pz + 44 0.640653 3 H px 46 -0.639949 3 H pz + 47 -0.465783 3 H px 49 0.465262 3 H pz + 154 0.467480 8 H px 156 -0.467001 8 H pz + 73 0.069765 5 Li s 131 -0.066465 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849470D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901216 3 H py 152 -0.896772 8 H py + 48 -0.655691 3 H py 155 0.651600 8 H py + 102 0.210467 6 Li s 131 -0.148907 7 Li s + 73 -0.144695 5 Li s 151 0.096103 8 H px + 44 -0.093108 3 H px 153 0.089819 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.990197D+00 + MO Center= 3.6D-01, -1.4D+00, -4.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.402751 5 Li s 56 -1.049974 4 H pz + 59 0.952809 4 H pz 123 -0.931049 7 Li s + 34 0.751227 2 H px 37 -0.684696 2 H px + 94 -0.525054 6 Li s 131 0.437029 7 Li s + 73 -0.417793 5 Li s 86 -0.418293 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999824D+00 + MO Center= -3.3D-01, -1.4D+00, 4.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.818108 6 Li s 123 -1.480816 7 Li s + 65 -1.041950 5 Li s 34 0.964815 2 H px + 37 -0.884160 2 H px 115 -0.783067 6 Li dyy + 56 0.633504 4 H pz 117 -0.630397 6 Li dzz + 6 0.587641 1 Li s 59 -0.579168 4 H pz + + Vector 152 Occ=0.000000D+00 E= 4.302376D+00 + MO Center= -3.3D-01, -1.4D+00, -2.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.006853 7 Li s 94 2.989623 6 Li s + 65 2.950713 5 Li s 6 -1.384779 1 Li s + 33 -0.991560 2 H s 53 -0.970902 4 H s + 118 -0.920542 7 Li s 60 -0.900619 5 Li s + 89 -0.852143 6 Li s 32 -0.730755 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319787D+00 + MO Center= -6.9D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.240702 5 Li s 123 -3.210788 7 Li s + 60 -1.146740 5 Li s 118 1.138171 7 Li s + 61 0.927385 5 Li s 119 -0.921434 7 Li s + 73 0.863855 5 Li s 131 -0.858380 7 Li s + 86 -0.808215 5 Li dyy 83 -0.803603 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359731D+00 + MO Center= -7.8D-01, -1.5D+00, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.343226 1 Li s 65 1.398479 5 Li s + 123 1.353420 7 Li s 1 -1.282564 1 Li s + 2 1.069243 1 Li s 102 -1.016313 6 Li s + 27 -0.837736 1 Li dyy 98 0.823576 6 Li s + 18 -0.769083 1 Li dxx 23 -0.770491 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421140D+00 + MO Center= 1.9D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.755876 6 Li s 6 2.503520 1 Li s + 89 -1.234499 6 Li s 90 1.106406 6 Li s + 1 -0.826635 1 Li s 106 -0.734599 6 Li dxx + 111 -0.731129 6 Li dzz 102 0.692733 6 Li s + 27 -0.652369 1 Li dyy 115 -0.654776 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039602D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.641814 3 H s 148 -1.643631 8 H s + 47 0.930165 3 H px 49 0.932488 3 H pz + 154 0.929439 8 H px 156 0.931754 8 H pz + 44 -0.817428 3 H px 46 -0.819469 3 H pz + 151 -0.816564 8 H px 153 -0.818596 8 H pz alpha - beta orbital overlaps @@ -230404,77 +357728,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.747 0.883 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.757 0.898 0.724 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.759 0.896 0.990 0.960 0.944 0.889 0.846 0.815 0.768 + overlap 0.967 0.727 0.897 0.990 0.922 0.895 0.892 0.773 0.742 0.543 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 26 29 32 - overlap 0.687 0.678 0.631 0.710 0.648 0.971 0.550 0.471 0.783 0.618 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.689 0.725 0.567 0.722 0.813 0.973 0.922 0.587 0.658 0.594 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.902 0.724 0.933 0.630 0.851 0.838 0.791 0.889 0.858 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.626 0.890 0.739 0.777 0.727 0.718 0.797 0.748 0.736 0.949 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.895 0.946 0.908 0.888 0.880 0.899 0.835 0.820 0.949 0.651 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.895 0.923 0.935 0.912 0.809 0.750 0.978 0.752 0.870 0.705 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.712 0.913 0.927 0.882 0.924 0.947 0.916 0.705 0.973 0.717 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.752 0.960 0.975 0.953 0.991 0.963 0.738 0.978 0.960 0.713 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.972 0.966 0.957 0.970 0.954 0.982 0.994 0.995 0.950 0.947 + overlap 0.969 0.956 0.960 0.970 0.966 0.989 0.993 0.995 0.936 0.931 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.838 0.830 0.994 0.971 0.951 0.914 0.952 0.952 0.913 + overlap 0.985 0.839 0.829 0.996 0.995 0.948 0.957 0.976 0.951 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.648 0.692 0.919 0.811 0.750 0.897 0.980 0.675 0.800 0.883 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.809 0.768 0.915 0.919 0.675 0.863 0.985 0.843 0.992 0.877 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.908 0.971 0.996 0.995 0.991 0.992 0.997 0.903 0.904 + overlap 0.995 0.880 0.912 0.989 0.988 0.965 0.965 0.843 0.991 0.839 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.944 0.946 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.991 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.957 0.866 0.873 0.887 0.651 0.848 0.908 0.814 0.888 + overlap 0.995 0.970 0.880 0.889 0.909 0.657 0.878 0.935 0.865 0.891 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.742 0.754 0.827 0.956 0.962 0.776 0.997 0.997 0.981 1.000 + overlap 0.773 0.768 0.857 0.967 0.996 0.777 0.998 0.997 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.932 0.885 0.946 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.936 0.929 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -230489,13 +357813,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60774773 y = -2.00653604 z = -0.61082421 + x = -0.57133959 y = -2.00109540 z = -0.57195992 moments of inertia (a.u.) ------------------ - 620.422890684142 -86.688529071450 216.560011591185 - -86.688529071450 723.549242526076 -85.867545201756 - 216.560011591185 -85.867545201756 614.355254561103 + 622.017597841808 -61.502280395371 210.575118913415 + -61.502280395371 734.298766200584 -60.142412482910 + 210.575118913415 -60.142412482910 611.563282075230 Multipole analysis of the density --------------------------------- @@ -230504,20 +357828,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.304301 4.952911 1.813416 -6.462026 - 1 0 1 0 -2.119442 11.177325 7.248991 -20.545758 - 1 0 0 1 0.187928 4.832578 1.844955 -6.489605 + 1 1 0 0 0.349484 4.789386 1.633145 -6.073046 + 1 0 1 0 -2.512742 10.548593 7.426296 -20.487631 + 1 0 0 1 0.361832 4.786222 1.649993 -6.074383 - 2 2 0 0 3.624626 -95.156617 -68.391864 167.173107 - 2 1 1 0 0.244801 -41.607864 -29.291486 71.144151 - 2 1 0 1 -18.003079 36.131909 34.528498 -88.663485 - 2 0 2 0 -11.122051 -143.032654 -121.570789 253.481392 - 2 0 1 1 0.616716 -41.164308 -29.404611 71.185635 - 2 0 0 2 4.594346 -95.872258 -69.800428 170.267033 + 2 2 0 0 3.964016 -95.060258 -68.315030 167.339304 + 2 1 1 0 -0.445469 -33.949650 -24.061155 57.565336 + 2 1 0 1 -17.753436 35.350051 34.335910 -87.439397 + 2 0 2 0 -9.842151 -140.907167 -125.137982 256.202998 + 2 0 1 1 -0.590102 -33.850156 -24.067503 57.327558 + 2 0 0 2 4.786470 -97.169471 -70.075296 172.031237 Line search: - step= 1.00 grad=-5.7D-07 hess=-5.9D-08 energy= -29.708979 mode=accept - new step= 1.00 predicted energy= -29.708979 + step= 1.00 grad=-4.1D-06 hess= 1.3D-07 energy= -29.708938 mode=accept + new step= 1.00 predicted energy= -29.708938 -------- Step 54 @@ -230531,14 +357855,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13565457 -1.83552949 -1.10948024 - 2 h 1.0000 -1.14812298 -1.26402601 1.06861359 - 3 h 1.0000 0.63807304 4.39908496 0.65443637 - 4 h 1.0000 1.04714816 -1.24462883 -1.19266917 - 5 li 3.0000 1.61751580 -1.59985736 -3.12012761 - 6 li 3.0000 0.87802158 -0.74778870 0.85853669 - 7 li 3.0000 -3.08203470 -1.60809439 1.63951588 - 8 h 1.0000 1.20980017 4.61103192 1.23013397 + 1 li 3.0000 -1.14445744 -1.55909974 -1.13935641 + 2 h 1.0000 -1.11041449 -1.38641246 1.10399412 + 3 h 1.0000 0.53015683 4.56114769 0.54685087 + 4 h 1.0000 1.10798559 -1.36882010 -1.13460232 + 5 li 3.0000 1.61120160 -1.49367357 -3.11386632 + 6 li 3.0000 0.98300310 -1.21339744 0.97145739 + 7 li 3.0000 -3.06897944 -1.50971939 1.66007291 + 8 h 1.0000 1.11625074 4.68016712 1.13440924 Atomic Mass ----------- @@ -230547,13 +357871,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5625102746 + Effective nuclear repulsion energy (a.u.) 15.5132401804 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4620262626 -20.5457581534 -6.4896045629 + -6.0730461562 -20.4876309611 -6.0743832076 NWChem DFT Module @@ -230573,7 +357897,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708978836602 + Total DFT energy = -29.708938358017 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -230591,26 +357975,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.146076 -3.468648 -2.096614 -0.000094 0.000020 0.000136 - 2 h -2.169638 -2.388663 2.019387 0.000043 -0.000086 -0.000053 - 3 h 1.205783 8.313065 1.236705 0.000047 -0.000065 0.000044 - 4 h 1.978823 -2.352007 -2.253818 0.000029 0.000076 -0.000109 - 5 li 3.056662 -3.023292 -5.896186 0.000045 -0.000037 -0.000029 - 6 li 1.659220 -1.413116 1.622399 -0.000095 -0.000030 0.000108 - 7 li -5.824201 -3.038858 3.098236 0.000069 0.000049 -0.000055 - 8 h 2.286191 8.713587 2.324616 -0.000044 0.000073 -0.000042 + 1 li -2.162711 -2.946271 -2.153071 -0.000015 0.000030 0.000119 + 2 h -2.098379 -2.619940 2.086246 0.000001 -0.000030 -0.000135 + 3 h 1.001851 8.619319 1.033398 0.000072 0.000001 0.000069 + 4 h 2.093789 -2.586695 -2.144087 0.000094 0.000032 -0.000129 + 5 li 3.044730 -2.822634 -5.884354 -0.000028 -0.000024 -0.000040 + 6 li 1.857606 -2.292989 1.835788 -0.000179 -0.000047 0.000207 + 7 li -5.799530 -2.852956 3.137083 0.000133 0.000017 -0.000016 + 8 h 2.109408 8.844233 2.143723 -0.000077 0.000022 -0.000075 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.27 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.29 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 54 -29.70897884 -6.3D-07 0.00014 0.00007 0.00267 0.00674 3378.9 +@ 54 -29.70893836 -4.0D-06 0.00021 0.00009 0.00473 0.01129 246.3 ok ok @@ -230645,9 +358029,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -230671,7 +358055,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -230683,1953 +358067,3182 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3308.8 - Time prior to 1st pass: 3308.8 + Time after variat. SCF: 246.4 + Time prior to 1st pass: 246.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089796027 -4.53D+01 2.51D-05 5.72D-07 3312.4 - 1.18D-05 6.05D-07 - d= 0,ls=0.0,diis 2 -29.7089795511 5.16D-08 6.45D-05 2.79D-07 3316.0 - 7.30D-06 1.40D-07 - d= 0,ls=0.0,diis 3 -29.7089751409 4.41D-06 5.64D-05 1.67D-06 3319.5 - 4.48D-06 5.53D-07 - d= 0,ls=0.0,diis 4 -29.7089800287 -4.89D-06 1.05D-05 6.65D-08 3323.0 - 1.22D-06 2.49D-08 - d= 0,ls=0.0,diis 5 -29.7089802229 -1.94D-07 1.52D-06 9.54D-10 3326.5 - 3.83D-07 3.65D-10 + d= 0,ls=0.0,diis 1 -29.7089406891 -4.52D+01 4.53D-05 1.85D-06 246.7 + 3.21D-05 1.91D-06 + d= 0,ls=0.0,diis 2 -29.7089420481 -1.36D-06 2.14D-05 3.60D-07 246.9 + 9.07D-06 3.54D-07 + d= 0,ls=0.0,diis 3 -29.7089421863 -1.38D-07 3.30D-05 1.80D-07 247.1 + 5.09D-06 1.24D-07 + d= 0,ls=0.0,diis 4 -29.7089414486 7.38D-07 2.42D-05 3.48D-07 247.3 + 1.89D-06 1.11D-07 + d= 0,ls=0.0,diis 5 -29.7089425016 -1.05D-06 5.61D-06 7.06D-09 247.5 + 5.48D-07 2.15D-09 + d= 0,ls=0.0,diis 6 -29.7089425221 -2.05D-08 2.56D-06 6.19D-10 247.7 + 3.71D-07 1.59D-10 - Total DFT energy = -29.708980222898 - One electron energy = -69.934479183849 - Coulomb energy = 30.491529352107 - Exchange-Corr. energy = -5.830061645377 - Nuclear repulsion energy = 15.564031254221 + Total DFT energy = -29.708942522135 + One electron energy = -69.838477093110 + Coulomb energy = 30.448139896672 + Exchange-Corr. energy = -5.830114607525 + Nuclear repulsion energy = 15.511509281828 - Numeric. integr. density = 14.999999294734 + Numeric. integr. density = 14.999998521794 - Total iterative time = 17.6s + Total iterative time = 1.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782239D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781758D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587472 5 Li s 61 0.434805 5 Li s + 118 0.587456 7 Li s 119 0.434934 7 Li s + 123 0.087272 7 Li s 131 -0.061802 7 Li s + 33 0.051823 2 H s 141 -0.043914 7 Li dxx + 146 -0.038950 7 Li dzz 144 -0.036527 7 Li dyy + 98 -0.028000 6 Li s 32 0.026236 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780906D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781500D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587475 7 Li s 119 0.434961 7 Li s + 60 0.587457 5 Li s 61 0.434957 5 Li s + 65 0.087189 5 Li s 73 -0.061598 5 Li s + 53 0.051177 4 H s 88 -0.043978 5 Li dzz + 83 -0.038819 5 Li dxx 86 -0.036458 5 Li dyy + 98 -0.027660 6 Li s 52 0.026228 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772241D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772455D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434267 6 Li s + 89 0.587491 6 Li s 90 0.434231 6 Li s + 94 0.074486 6 Li s 33 0.046346 2 H s + 53 0.045896 4 H s 112 -0.045023 6 Li dxx + 117 -0.044993 6 Li dzz 115 -0.037101 6 Li dyy + 102 -0.033549 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751872D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751830D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588285 1 Li s 2 0.429676 1 Li s + 1 0.588282 1 Li s 2 0.429700 1 Li s + 6 0.117862 1 Li s 24 -0.053974 1 Li dxx + 29 -0.054058 1 Li dzz 27 -0.045351 1 Li dyy + 14 -0.036058 1 Li s 98 -0.026360 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.417175D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366533D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246387 3 H s 148 0.247067 8 H s - 102 0.214315 6 Li s 42 0.200251 3 H s - 40 0.182403 3 H s 147 0.181746 8 H s - 149 0.178436 8 H s + 41 0.247031 3 H s 148 0.247480 8 H s + 42 0.192732 3 H s 40 0.182253 3 H s + 147 0.181909 8 H s 149 0.182448 8 H s + 102 0.146819 6 Li s 73 -0.069004 5 Li s + 131 -0.067554 7 Li s 98 0.055677 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.919367D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919998D-01 + MO Center= -8.7D-02, -1.4D+00, -5.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.314180 2 H s 52 0.311322 4 H s - 94 0.234107 6 Li s 6 0.188752 1 Li s - 51 0.166700 4 H s 31 0.165570 2 H s + 32 0.315187 2 H s 52 0.308684 4 H s + 94 0.232227 6 Li s 6 0.189619 1 Li s + 31 0.168147 2 H s 51 0.164384 4 H s + 102 -0.121765 6 Li s 30 0.115355 2 H s + 50 0.112867 4 H s 123 0.096215 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.652238D-01 - MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.653519D-01 + MO Center= -5.8D-02, -1.4D+00, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330519 2 H s 52 -0.325860 4 H s - 31 0.186597 2 H s 51 -0.185503 4 H s - 131 -0.158110 7 Li s 73 0.152837 5 Li s + 52 -0.329582 4 H s 32 0.323456 2 H s + 51 -0.187747 4 H s 31 0.184638 2 H s + 73 0.159313 5 Li s 131 -0.158967 7 Li s + 65 -0.146269 5 Li s 123 0.144500 7 Li s + 50 -0.123421 4 H s 30 0.121264 2 H s - Vector 8 Occ=1.000000D+00 E=-1.612071D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.612517D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.284891 6 Li s 10 0.259807 1 Li s - 123 0.230629 7 Li s 65 0.229175 5 Li s - 6 0.227395 1 Li s 69 0.219042 5 Li s - 127 0.214597 7 Li s 98 -0.165540 6 Li s + 102 -0.280035 6 Li s 10 0.254790 1 Li s + 65 0.230530 5 Li s 123 0.231320 7 Li s + 6 0.227106 1 Li s 127 0.218931 7 Li s + 69 0.216324 5 Li s 98 -0.160993 6 Li s + 7 -0.156319 1 Li px 9 -0.153955 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471125D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471224D-01 + MO Center= -1.4D+00, -1.6D+00, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.329886 5 Li s 123 -0.305515 7 Li s - 73 0.302417 5 Li s 131 -0.291141 7 Li s - 69 0.236211 5 Li s 127 -0.202846 7 Li s - 68 -0.175434 5 Li pz 124 0.167725 7 Li px - 53 -0.161665 4 H s 13 -0.152827 1 Li pz + 123 -0.321696 7 Li s 65 0.316001 5 Li s + 131 -0.297021 7 Li s 73 0.291723 5 Li s + 127 -0.225067 7 Li s 69 0.217369 5 Li s + 124 0.180176 7 Li px 68 -0.176327 5 Li pz + 33 0.160899 2 H s 53 -0.157931 4 H s - Vector 10 Occ=0.000000D+00 E=-1.322644D-01 - MO Center= 1.8D-01, -1.2D+00, 2.6D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325804D-01 + MO Center= 3.3D-01, -1.4D+00, 3.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.195711 1 Li s 102 -0.544002 6 Li s - 98 -0.535997 6 Li s 131 -0.424297 7 Li s - 73 -0.410226 5 Li s 127 -0.394937 7 Li s - 10 0.383389 1 Li s 69 -0.373893 5 Li s - 6 0.263468 1 Li s 94 -0.243668 6 Li s + 14 1.211068 1 Li s 102 -0.595645 6 Li s + 98 -0.558059 6 Li s 73 -0.398821 5 Li s + 131 -0.400619 7 Li s 10 0.395874 1 Li s + 69 -0.383864 5 Li s 127 -0.381834 7 Li s + 6 0.255879 1 Li s 94 -0.224327 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208974D-01 - MO Center= -2.5D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207116D-01 + MO Center= -3.4D-01, -1.9D+00, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.583392 6 Li s 102 0.337817 6 Li s - 53 -0.308112 4 H s 33 -0.287660 2 H s - 100 -0.255608 6 Li py 73 -0.248870 5 Li s - 131 -0.245944 7 Li s 14 0.182667 1 Li s - 43 -0.176086 3 H s 8 -0.168689 1 Li py + 98 0.513814 6 Li s 14 0.368661 1 Li s + 53 -0.299372 4 H s 73 -0.298115 5 Li s + 33 -0.295878 2 H s 131 -0.285707 7 Li s + 100 -0.263379 6 Li py 102 0.249701 6 Li s + 129 -0.160457 7 Li py 8 -0.159223 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.169863D-01 - MO Center= 3.1D-01, -7.0D-01, 3.9D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177694D-01 + MO Center= 5.0D-01, -1.0D+00, 4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.364108 6 Li s 131 -0.574645 7 Li s - 73 -0.457046 5 Li s 98 0.387462 6 Li s - 94 0.303931 6 Li s 10 0.261512 1 Li s - 53 -0.243646 4 H s 99 0.224878 6 Li px - 33 -0.211790 2 H s 101 0.196100 6 Li pz + 102 1.475299 6 Li s 73 -0.558719 5 Li s + 131 -0.525681 7 Li s 98 0.453647 6 Li s + 94 0.252354 6 Li s 33 -0.239665 2 H s + 14 -0.231615 1 Li s 53 -0.218090 4 H s + 10 0.212694 1 Li s 101 0.207378 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.139546D-01 - MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.140241D-01 + MO Center= 2.3D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.609702 7 Li s 73 1.593366 5 Li s - 17 0.696538 1 Li pz 15 -0.680923 1 Li px - 33 0.414624 2 H s 53 -0.380432 4 H s - 70 0.339412 5 Li px 101 -0.332070 6 Li pz - 130 -0.331891 7 Li pz 99 0.309921 6 Li px + 131 -1.618372 7 Li s 73 1.602128 5 Li s + 17 0.680126 1 Li pz 15 -0.672213 1 Li px + 53 -0.412957 4 H s 33 0.398846 2 H s + 130 -0.347808 7 Li pz 70 0.345829 5 Li px + 99 0.321755 6 Li px 101 -0.319792 6 Li pz - Vector 14 Occ=0.000000D+00 E=-9.835588D-02 - MO Center= -8.0D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.838104D-02 + MO Center= -7.9D-01, -1.5D+00, -8.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.400111 5 Li py 129 -0.396148 7 Li py - 131 -0.292197 7 Li s 73 0.273856 5 Li s - 67 0.196866 5 Li py 125 -0.196375 7 Li py - 75 0.195363 5 Li py 133 -0.191288 7 Li py + 71 0.423288 5 Li py 129 -0.423600 7 Li py + 131 -0.287056 7 Li s 73 0.283243 5 Li s + 133 -0.215090 7 Li py 75 0.212334 5 Li py + 67 0.208463 5 Li py 125 -0.208790 7 Li py + 15 -0.106580 1 Li px 17 0.105237 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.550912D-02 - MO Center= 3.4D-01, -5.3D-01, 2.4D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.645832D-02 + MO Center= 7.6D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.019370 4 H s 14 0.986735 1 Li s - 33 -0.980276 2 H s 10 -0.727849 1 Li s - 43 0.668890 3 H s 100 -0.628185 6 Li py - 150 -0.582513 8 H s 98 0.556592 6 Li s - 99 -0.501886 6 Li px 101 -0.496345 6 Li pz + 14 1.940372 1 Li s 102 -1.845358 6 Li s + 100 -0.911663 6 Li py 98 0.837596 6 Li s + 33 -0.697300 2 H s 53 -0.696717 4 H s + 104 -0.654256 6 Li py 43 0.541459 3 H s + 150 -0.499670 8 H s 10 -0.472857 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.366799D-02 - MO Center= 6.7D-01, -7.3D-01, 6.3D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.394543D-02 + MO Center= 3.5D-01, -9.0D-01, 3.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.616006 1 Li s 98 1.184656 6 Li s - 131 -0.987569 7 Li s 73 -0.943550 5 Li s - 100 -0.894157 6 Li py 102 -0.897207 6 Li s - 104 -0.653053 6 Li py 16 0.547797 1 Li py - 10 -0.466379 1 Li s 12 0.466525 1 Li py + 14 1.769788 1 Li s 131 -1.141208 7 Li s + 73 -1.128564 5 Li s 33 0.560687 2 H s + 53 0.541663 4 H s 128 -0.482652 7 Li px + 72 -0.472638 5 Li pz 132 -0.397224 7 Li px + 76 -0.392948 5 Li pz 70 -0.332225 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.876085D-02 - MO Center= 4.9D-01, -7.7D-01, 8.8D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.839838D-02 + MO Center= 8.0D-01, -1.2D+00, 7.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.574998 5 Li s 131 -2.039465 7 Li s - 33 -1.725682 2 H s 53 1.682224 4 H s - 15 -1.181506 1 Li px 14 -1.168306 1 Li s - 17 0.807309 1 Li pz 101 0.761161 6 Li pz - 103 -0.746421 6 Li px 105 0.689368 6 Li pz + 73 2.365751 5 Li s 131 -2.294217 7 Li s + 33 -1.787146 2 H s 53 1.781908 4 H s + 15 -1.106295 1 Li px 17 1.105134 1 Li pz + 101 0.738773 6 Li pz 99 -0.721064 6 Li px + 105 0.630814 6 Li pz 103 -0.615432 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.824853D-02 - MO Center= -2.6D-01, -7.1D-01, -7.1D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.671144D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.213289 1 Li s 102 -2.794999 6 Li s - 131 -2.340941 7 Li s 17 1.371611 1 Li pz - 73 -1.206101 5 Li s 10 -0.953163 1 Li s - 15 0.910418 1 Li px 43 0.698100 3 H s - 150 -0.640689 8 H s 69 -0.618912 5 Li s + 14 8.261855 1 Li s 102 -4.393856 6 Li s + 15 1.397995 1 Li px 17 1.394162 1 Li pz + 131 -1.220332 7 Li s 73 -1.208551 5 Li s + 10 -1.039907 1 Li s 127 -0.701579 7 Li s + 69 -0.697370 5 Li s 103 0.496386 6 Li px - Vector 19 Occ=0.000000D+00 E=-7.197391D-02 - MO Center= 2.5D-01, 3.5D-01, 2.7D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.166780D-02 + MO Center= -2.8D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.285720 6 Li s 73 -1.634414 5 Li s - 131 -1.636441 7 Li s 98 -1.238607 6 Li s - 76 -0.525896 5 Li pz 132 -0.526104 7 Li px - 150 0.490736 8 H s 14 0.484993 1 Li s - 53 0.445870 4 H s 33 0.438198 2 H s + 102 3.735298 6 Li s 73 -1.605516 5 Li s + 131 -1.547183 7 Li s 98 -0.975970 6 Li s + 103 -0.524921 6 Li px 105 -0.509520 6 Li pz + 12 -0.495579 1 Li py 133 0.496213 7 Li py + 75 0.492864 5 Li py 33 0.406539 2 H s - Vector 20 Occ=0.000000D+00 E=-7.085697D-02 - MO Center= -1.1D+00, -1.8D+00, -1.6D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.943554D-02 + MO Center= -9.6D-01, -1.6D+00, -9.0D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.772080 6 Li s 73 -2.211666 5 Li s - 131 -1.755467 7 Li s 10 -1.057495 1 Li s - 69 0.927265 5 Li s 150 -0.920693 8 H s - 43 0.882193 3 H s 98 0.845406 6 Li s - 127 0.831735 7 Li s 105 -0.782269 6 Li pz + 14 4.044513 1 Li s 131 -3.319699 7 Li s + 73 -3.229428 5 Li s 102 2.773145 6 Li s + 10 -1.115779 1 Li s 17 0.850523 1 Li pz + 15 0.840556 1 Li px 33 -0.819300 2 H s + 53 -0.811645 4 H s 76 -0.562331 5 Li pz - Vector 21 Occ=0.000000D+00 E=-6.919247D-02 - MO Center= 1.2D-01, -1.5D+00, 7.1D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.818074D-02 + MO Center= 8.3D-01, -9.9D-01, 1.2D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.622735 1 Li s 131 -2.441530 7 Li s - 73 -2.242842 5 Li s 98 -0.891511 6 Li s - 17 0.863681 1 Li pz 15 0.797064 1 Li px - 102 0.711640 6 Li s 12 0.583802 1 Li py - 75 -0.577955 5 Li py 133 -0.576833 7 Li py + 14 3.331477 1 Li s 102 -2.950508 6 Li s + 10 -1.402236 1 Li s 98 1.294456 6 Li s + 131 -1.145853 7 Li s 150 -0.862479 8 H s + 43 0.856041 3 H s 127 0.859669 7 Li s + 69 0.785565 5 Li s 33 -0.648755 2 H s - Vector 22 Occ=0.000000D+00 E=-6.671764D-02 - MO Center= -2.4D+00, -2.1D+00, -2.0D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675302D-02 + MO Center= -2.1D+00, -1.4D+00, -2.4D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.691357 7 Li s 73 6.457855 5 Li s - 17 2.042973 1 Li pz 15 -1.970824 1 Li px - 134 1.037416 7 Li pz 74 -1.006887 5 Li px - 127 0.983583 7 Li s 69 -0.931629 5 Li s - 132 -0.504922 7 Li px 33 -0.480815 2 H s + 73 7.168489 5 Li s 131 -7.120160 7 Li s + 15 -2.170516 1 Li px 17 2.168444 1 Li pz + 74 -1.121010 5 Li px 134 1.120791 7 Li pz + 69 -0.972356 5 Li s 127 0.909755 7 Li s + 76 0.597598 5 Li pz 132 -0.598516 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.391425D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.420420D-02 + MO Center= -1.4D+00, -8.7D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.265216 1 Li py 98 -1.259033 6 Li s - 133 -0.902039 7 Li py 75 -0.880889 5 Li py - 53 0.807358 4 H s 33 0.800590 2 H s - 14 -0.748376 1 Li s 15 -0.734305 1 Li px - 17 -0.666859 1 Li pz 102 0.563053 6 Li s + 14 2.635623 1 Li s 102 -2.494607 6 Li s + 16 2.455137 1 Li py 98 -2.055974 6 Li s + 33 1.011769 2 H s 53 1.013664 4 H s + 75 -0.928076 5 Li py 133 -0.922806 7 Li py + 43 0.697587 3 H s 99 0.655440 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.177132D-02 - MO Center= -3.3D-01, -1.5D+00, -7.0D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.182727D-02 + MO Center= -5.5D-01, -1.4D+00, -3.9D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.734546 7 Li s 73 5.315342 5 Li s - 17 1.727984 1 Li pz 105 1.548623 6 Li pz - 103 -1.488392 6 Li px 15 -1.454357 1 Li px - 132 -1.260551 7 Li px 76 1.108368 5 Li pz - 11 1.075530 1 Li px 13 -1.019301 1 Li pz + 73 6.217447 5 Li s 131 -6.200781 7 Li s + 15 -1.914697 1 Li px 17 1.882935 1 Li pz + 105 1.522560 6 Li pz 103 -1.503584 6 Li px + 76 1.321289 5 Li pz 132 -1.309001 7 Li px + 13 -1.051434 1 Li pz 11 1.022743 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.076917D-02 - MO Center= -2.5D+00, -2.0D+00, -1.9D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.023523D-02 + MO Center= -2.2D+00, -1.7D+00, -2.4D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.563696 1 Li s 10 2.082955 1 Li s - 102 -1.358795 6 Li s 15 1.296182 1 Li px - 17 1.124977 1 Li pz 73 -1.068307 5 Li s - 127 -0.918506 7 Li s 76 -0.873240 5 Li pz - 69 -0.833264 5 Li s 132 -0.662859 7 Li px + 14 4.702892 1 Li s 102 -3.635627 6 Li s + 10 1.895424 1 Li s 17 1.706605 1 Li pz + 15 1.620932 1 Li px 98 0.873808 6 Li s + 69 -0.839402 5 Li s 127 -0.807106 7 Li s + 131 -0.791584 7 Li s 132 -0.723166 7 Li px - Vector 26 Occ=0.000000D+00 E=-5.538545D-02 - MO Center= -6.6D-01, -1.8D+00, -7.6D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.547334D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.615975 7 Li s 73 1.569963 5 Li s - 75 1.056058 5 Li py 133 -0.999589 7 Li py - 17 0.839532 1 Li pz 15 -0.832622 1 Li px - 74 -0.648027 5 Li px 134 0.640574 7 Li pz - 129 0.276040 7 Li py 71 -0.268787 5 Li py + 73 3.522454 5 Li s 131 -3.422615 7 Li s + 75 1.162426 5 Li py 17 1.134938 1 Li pz + 133 -1.124452 7 Li py 15 -0.963923 1 Li px + 134 0.683938 7 Li pz 74 -0.676225 5 Li px + 76 0.642686 5 Li pz 102 -0.644171 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.195372D-02 - MO Center= 1.3D+00, -1.7D-01, 9.3D-01, r^2= 5.9D+01 + Vector 27 Occ=0.000000D+00 E=-5.438572D-02 + MO Center= 1.9D+00, 7.0D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 10.927366 7 Li s 73 -6.938659 5 Li s - 103 3.449671 6 Li px 102 -2.821366 6 Li s - 132 2.747310 7 Li px 76 -2.017405 5 Li pz - 127 1.871215 7 Li s 134 -1.603583 7 Li pz - 11 1.513137 1 Li px 105 -1.409494 6 Li pz + 102 17.612943 6 Li s 14 -13.783468 1 Li s + 103 -3.312727 6 Li px 105 -3.304532 6 Li pz + 98 3.286205 6 Li s 10 -2.405589 1 Li s + 17 -2.240453 1 Li pz 15 -2.165555 1 Li px + 73 -2.137426 5 Li s 150 2.109773 8 H s - Vector 28 Occ=0.000000D+00 E=-5.191359D-02 - MO Center= 6.9D-01, -4.2D-01, 1.1D+00, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.163915D-02 + MO Center= 2.0D-01, -1.7D+00, 1.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.033327 5 Li s 131 -8.485465 7 Li s - 105 3.736165 6 Li pz 76 3.081630 5 Li pz - 102 -2.705837 6 Li s 132 -2.431835 7 Li px - 69 2.030278 5 Li s 103 -1.814738 6 Li px - 74 -1.709218 5 Li px 13 1.663286 1 Li pz + 131 -12.024557 7 Li s 73 11.749043 5 Li s + 103 -3.509122 6 Li px 132 -3.511404 7 Li px + 76 3.475904 5 Li pz 105 3.471684 6 Li pz + 69 2.491982 5 Li s 127 -2.497794 7 Li s + 13 1.776443 1 Li pz 11 -1.766950 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.556306D-02 - MO Center= -1.8D+00, -1.9D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.562117D-02 + MO Center= -3.7D-02, -1.8D+00, -4.3D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.528429 1 Li s 102 -37.061400 6 Li s - 15 6.398424 1 Li px 17 6.357216 1 Li pz - 103 5.810262 6 Li px 105 5.646071 6 Li pz - 16 4.324010 1 Li py 131 -4.212321 7 Li s - 73 -4.076781 5 Li s 10 2.571931 1 Li s + 14 29.699761 1 Li s 102 -23.952463 6 Li s + 98 -4.568153 6 Li s 17 4.365836 1 Li pz + 15 3.965420 1 Li px 103 3.725022 6 Li px + 105 3.648941 6 Li pz 131 -3.202797 7 Li s + 10 2.687408 1 Li s 104 2.623525 6 Li py - Vector 30 Occ=0.000000D+00 E=-4.301841D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.257389D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.475283 1 Li s 73 -12.058759 5 Li s - 131 -11.942793 7 Li s 102 -10.595215 6 Li s - 74 3.720455 5 Li px 134 3.681528 7 Li pz - 10 2.437582 1 Li s 105 1.717374 6 Li pz - 103 1.626336 6 Li px 15 1.187279 1 Li px + 14 25.558187 1 Li s 131 -12.724394 7 Li s + 73 -11.379360 5 Li s 134 3.706230 7 Li pz + 74 3.477817 5 Li px 102 -1.629086 6 Li s + 10 1.562939 1 Li s 98 1.366204 6 Li s + 132 -0.990908 7 Li px 72 -0.970119 5 Li pz - Vector 31 Occ=0.000000D+00 E=-4.028431D-02 - MO Center= 7.0D-01, -8.7D-01, 7.0D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.011465D-02 + MO Center= 4.7D-01, -1.2D+00, 4.7D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.066646 6 Li s 14 -22.665254 1 Li s - 98 5.826945 6 Li s 17 -4.018014 1 Li pz - 15 -3.825002 1 Li px 103 -3.740269 6 Li px - 105 -3.634152 6 Li pz 104 -3.565213 6 Li py - 10 -2.656005 1 Li s 53 -2.467550 4 H s + 14 34.435141 1 Li s 131 -14.565002 7 Li s + 73 -12.862824 5 Li s 102 -7.132067 6 Li s + 17 4.958190 1 Li pz 15 4.232935 1 Li px + 132 -3.808567 7 Li px 76 -3.642268 5 Li pz + 10 2.855038 1 Li s 105 1.969417 6 Li pz - Vector 32 Occ=0.000000D+00 E=-3.976289D-02 - MO Center= 4.4D-01, -9.1D-01, 2.2D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.562693D-02 + MO Center= -1.2D+00, -7.3D-01, -1.1D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.749468 1 Li s 73 -14.142785 5 Li s - 131 -13.999681 7 Li s 102 12.001428 6 Li s - 76 -4.091696 5 Li pz 132 -3.995843 7 Li px - 10 2.203966 1 Li s 134 1.400567 7 Li pz - 15 1.332046 1 Li px 74 1.304493 5 Li px + 102 -21.789358 6 Li s 14 20.288636 1 Li s + 16 3.996168 1 Li py 17 3.261761 1 Li pz + 103 3.004489 6 Li px 15 2.964645 1 Li px + 105 2.975864 6 Li pz 98 -2.358118 6 Li s + 43 -2.002184 3 H s 150 1.780315 8 H s - Vector 33 Occ=0.000000D+00 E=-3.577127D-02 - MO Center= -7.8D-01, -1.7D+00, -6.8D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.547302D-02 + MO Center= -1.3D+00, -6.2D-01, -1.3D+00, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.204630 1 Li s 102 -5.038794 6 Li s - 16 -3.484742 1 Li py 73 -2.900436 5 Li s - 15 2.743805 1 Li px 75 2.449649 5 Li py - 133 2.436766 7 Li py 12 1.099375 1 Li py - 98 -1.066099 6 Li s 17 1.021817 1 Li pz + 102 25.110883 6 Li s 14 -21.579384 1 Li s + 17 -3.971319 1 Li pz 15 -3.933850 1 Li px + 103 -3.706686 6 Li px 105 -3.608291 6 Li pz + 98 2.565417 6 Li s 75 -2.153064 5 Li py + 133 -2.149564 7 Li py 73 -2.043591 5 Li s - Vector 34 Occ=0.000000D+00 E=-3.502773D-02 - MO Center= -5.3D-01, -1.5D+00, -5.0D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.457488D-02 + MO Center= -1.7D+00, -1.6D+00, -1.6D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.601113 7 Li s 73 71.051917 5 Li s - 17 33.268118 1 Li pz 15 -32.461555 1 Li px - 134 11.474580 7 Li pz 74 -11.047953 5 Li px - 132 -8.008894 7 Li px 76 7.850567 5 Li pz - 105 4.058504 6 Li pz 103 -3.851675 6 Li px + 73 79.674110 5 Li s 131 -79.592506 7 Li s + 17 36.024865 1 Li pz 15 -35.484285 1 Li px + 134 12.713685 7 Li pz 74 -12.546012 5 Li px + 76 9.220010 5 Li pz 132 -9.037681 7 Li px + 103 -4.093207 6 Li px 105 4.050848 6 Li pz - Vector 35 Occ=0.000000D+00 E=-3.438582D-02 - MO Center= -3.3D-01, -1.5D+00, -1.6D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.389268D-02 + MO Center= 9.7D-01, -1.4D+00, 8.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.749299 7 Li s 73 36.744620 5 Li s - 17 16.787360 1 Li pz 15 -16.457203 1 Li px - 134 6.802798 7 Li pz 74 -6.436383 5 Li px - 132 -5.417458 7 Li px 76 5.217762 5 Li pz - 53 2.335300 4 H s 13 2.226794 1 Li pz + 131 -7.205350 7 Li s 73 6.745288 5 Li s + 17 2.584179 1 Li pz 53 2.499398 4 H s + 33 -2.407468 2 H s 15 -2.355607 1 Li px + 132 -1.971901 7 Li px 76 1.953506 5 Li pz + 13 1.871719 1 Li pz 11 -1.830200 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.207003D-02 - MO Center= -7.0D-01, -1.7D+00, -8.9D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.139490D-02 + MO Center= -6.9D-01, -1.5D+00, -5.7D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.653279 1 Li s 73 -29.553411 5 Li s - 131 -28.742687 7 Li s 102 21.266513 6 Li s - 74 6.525249 5 Li px 134 6.450574 7 Li pz - 76 -6.244278 5 Li pz 132 -6.032604 7 Li px - 103 -3.367053 6 Li px 105 -3.346043 6 Li pz + 14 39.888904 1 Li s 131 -30.116858 7 Li s + 73 -28.484568 5 Li s 102 19.390205 6 Li s + 134 6.784627 7 Li pz 74 6.227019 5 Li px + 76 -6.175044 5 Li pz 132 -6.070113 7 Li px + 105 -3.430803 6 Li pz 103 -3.224332 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.954034D-02 - MO Center= -3.9D-01, -1.4D+00, -3.0D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.897129D-02 + MO Center= -2.0D-01, -1.4D+00, -3.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -62.426233 7 Li s 73 60.678467 5 Li s - 15 -34.043282 1 Li px 17 34.104703 1 Li pz - 134 13.664754 7 Li pz 74 -13.413824 5 Li px - 105 -4.410316 6 Li pz 76 4.101005 5 Li pz - 132 -3.922506 7 Li px 103 3.684346 6 Li px + 73 65.777873 5 Li s 131 -64.426768 7 Li s + 17 36.185027 1 Li pz 15 -35.201085 1 Li px + 74 -14.515707 5 Li px 134 14.396338 7 Li pz + 76 4.366958 5 Li pz 103 4.314895 6 Li px + 132 -3.888052 7 Li px 105 -3.662021 6 Li pz - Vector 38 Occ=0.000000D+00 E=-2.842102D-02 - MO Center= 1.9D+00, -4.1D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.818514D-02 + MO Center= 1.8D+00, -6.8D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.887507 6 Li s 14 -14.581194 1 Li s - 73 -6.925101 5 Li s 98 -6.866120 6 Li s - 33 5.883696 2 H s 53 5.828583 4 H s - 103 -4.845870 6 Li px 105 -4.248152 6 Li pz - 17 -3.737919 1 Li pz 104 -2.785417 6 Li py + 102 -28.081840 6 Li s 14 27.520914 1 Li s + 98 5.857946 6 Li s 105 5.858061 6 Li pz + 33 -5.615468 2 H s 53 -5.590340 4 H s + 103 5.574809 6 Li px 15 5.333965 1 Li px + 131 3.858060 7 Li s 73 -3.664114 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.667041D-02 - MO Center= -1.4D-02, -1.5D+00, -7.1D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.533021D-02 + MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.054378 1 Li s 102 -11.193348 6 Li s - 131 -10.998834 7 Li s 73 -8.059046 5 Li s - 10 -7.119346 1 Li s 17 4.262643 1 Li pz - 15 2.683727 1 Li px 98 2.501727 6 Li s - 134 2.502308 7 Li pz 103 2.459306 6 Li px + 14 25.473673 1 Li s 73 -11.642751 5 Li s + 131 -8.654224 7 Li s 10 -7.104177 1 Li s + 102 -4.572476 6 Li s 15 3.496621 1 Li px + 98 3.184010 6 Li s 76 -2.654585 5 Li pz + 74 2.510486 5 Li px 132 -2.397844 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.626409D-02 - MO Center= -8.5D-01, -1.6D+00, -5.7D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.583108D-02 + MO Center= -6.1D-01, -1.5D+00, -6.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.305592 7 Li s 69 7.049506 5 Li s - 13 4.775051 1 Li pz 11 -4.665833 1 Li px - 130 3.133830 7 Li pz 70 -3.003010 5 Li px - 128 -2.596188 7 Li px 72 2.575394 5 Li pz - 15 -2.354793 1 Li px 17 2.317411 1 Li pz + 69 7.143614 5 Li s 127 -7.095654 7 Li s + 13 4.713558 1 Li pz 11 -4.672352 1 Li px + 130 3.080865 7 Li pz 70 -3.059284 5 Li px + 72 2.571834 5 Li pz 128 -2.512057 7 Li px + 76 -1.851117 5 Li pz 132 1.773886 7 Li px - Vector 41 Occ=0.000000D+00 E=-7.788508D-03 - MO Center= -1.1D-02, -8.1D-01, 3.9D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.847788D-03 + MO Center= 3.8D-01, 6.7D-02, 3.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.039717 1 Li s 131 -10.563152 7 Li s - 73 -9.787827 5 Li s 102 8.836655 6 Li s - 98 4.663748 6 Li s 10 -3.362027 1 Li s - 33 -2.606047 2 H s 53 -2.560011 4 H s - 132 -2.466328 7 Li px 76 -2.429890 5 Li pz + 102 11.966394 6 Li s 73 -11.687851 5 Li s + 131 -11.227762 7 Li s 14 11.022403 1 Li s + 98 3.886652 6 Li s 10 -3.535735 1 Li s + 76 -2.694925 5 Li pz 132 -2.633582 7 Li px + 103 -2.535254 6 Li px 105 -2.466867 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.047157D-03 - MO Center= -4.6D-02, -7.7D-01, -9.7D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.700317D-03 + MO Center= 6.0D-02, -8.5D-01, 9.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.891629 6 Li s 14 -2.602199 1 Li s - 73 -1.176183 5 Li s 100 -1.025852 6 Li py - 103 -0.939866 6 Li px 105 -0.894186 6 Li pz - 98 0.860323 6 Li s 150 -0.844653 8 H s - 96 0.789270 6 Li py 17 -0.755588 1 Li pz + 102 9.045587 6 Li s 14 -6.135860 1 Li s + 103 -1.547977 6 Li px 105 -1.510609 6 Li pz + 73 -1.225178 5 Li s 131 -1.176684 7 Li s + 150 -1.032221 8 H s 100 -1.005380 6 Li py + 17 -0.996812 1 Li pz 15 -0.980221 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.873321D-03 - MO Center= -6.5D-01, -1.4D+00, -7.2D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.002452D-03 + MO Center= 9.8D-02, -3.6D-02, 9.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.796147 6 Li s 14 -8.788496 1 Li s - 98 -7.701692 6 Li s 33 3.109598 2 H s - 53 3.102630 4 H s 131 -2.877951 7 Li s - 73 -2.432358 5 Li s 103 -2.388091 6 Li px - 105 -2.370251 6 Li pz 72 1.675434 5 Li pz + 102 15.311492 6 Li s 14 -6.429945 1 Li s + 98 5.004253 6 Li s 73 -3.915851 5 Li s + 131 -3.811429 7 Li s 69 -3.104666 5 Li s + 127 -3.108798 7 Li s 103 -2.707300 6 Li px + 105 -2.623404 6 Li pz 99 -2.345409 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.459642D-02 - MO Center= 1.8D-01, -4.8D-01, 4.5D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.470446D-03 + MO Center= 1.4D-01, -9.1D-01, 1.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.186452 1 Li s 102 -26.324995 6 Li s - 73 -9.823466 5 Li s 15 7.851127 1 Li px - 105 5.277342 6 Li pz 103 4.168018 6 Li px - 10 -3.058023 1 Li s 16 2.633744 1 Li py - 17 2.303226 1 Li pz 131 -1.938804 7 Li s + 102 25.026689 6 Li s 14 -10.539268 1 Li s + 131 -6.103436 7 Li s 98 -6.071646 6 Li s + 73 -5.845668 5 Li s 103 -4.169564 6 Li px + 105 -4.155531 6 Li pz 33 3.331094 2 H s + 53 3.219653 4 H s 76 -2.200198 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.507165D-02 - MO Center= -7.8D-01, -1.8D+00, -8.6D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.515590D-02 + MO Center= -8.0D-01, -1.7D+00, -8.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.228742 7 Li s 73 19.941338 5 Li s - 17 15.187479 1 Li pz 15 -13.187648 1 Li px - 14 6.872648 1 Li s 102 -5.865360 6 Li s - 134 4.895618 7 Li pz 74 -4.730670 5 Li px - 103 4.291633 6 Li px 13 -2.685328 1 Li pz + 131 23.565265 7 Li s 73 -17.317661 5 Li s + 17 -15.456747 1 Li pz 15 12.669795 1 Li px + 14 -9.874060 1 Li s 134 -5.296413 7 Li pz + 74 4.522758 5 Li px 103 -3.979265 6 Li px + 102 3.630501 6 Li s 13 3.038291 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.615321D-02 - MO Center= -1.4D-02, -1.1D+00, -1.3D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.544596D-02 + MO Center= 1.3D-02, -1.4D+00, 7.5D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.282179 7 Li s 102 6.911334 6 Li s - 14 4.866145 1 Li s 73 -3.951154 5 Li s - 98 2.160220 6 Li s 10 -1.996936 1 Li s - 71 1.440833 5 Li py 132 -1.422964 7 Li px - 75 -1.371974 5 Li py 17 1.302539 1 Li pz + 14 36.501689 1 Li s 73 -17.558630 5 Li s + 102 -12.300062 6 Li s 15 8.373128 1 Li px + 131 -6.630900 7 Li s 10 -5.001052 1 Li s + 98 3.522767 6 Li s 105 3.536692 6 Li pz + 76 -3.047561 5 Li pz 132 -2.848154 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.660807D-02 - MO Center= -5.6D-01, 5.0D-01, 6.3D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.638528D-02 + MO Center= -7.8D-01, -1.2D+00, -7.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.747181 6 Li s 73 -13.119257 5 Li s - 131 -12.990209 7 Li s 14 8.760611 1 Li s - 98 5.030315 6 Li s 10 -4.618678 1 Li s - 76 -2.978959 5 Li pz 105 -2.965600 6 Li pz - 103 -2.674908 6 Li px 132 -2.600612 7 Li px + 73 2.416843 5 Li s 131 -1.811893 7 Li s + 15 -1.582810 1 Li px 71 1.480947 5 Li py + 129 -1.488271 7 Li py 17 1.386927 1 Li pz + 67 -0.966675 5 Li py 125 0.968166 7 Li py + 133 0.961765 7 Li py 75 -0.945952 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.582757D-02 - MO Center= -5.4D-01, -1.2D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.582168D-02 + MO Center= -3.9D-01, -9.1D-02, -4.0D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.101795 6 Li s 14 -15.294359 1 Li s - 73 -8.004498 5 Li s 98 -7.749348 6 Li s - 131 -7.502030 7 Li s 10 6.979093 1 Li s - 103 -4.314836 6 Li px 105 -4.276326 6 Li pz - 17 -3.351435 1 Li pz 15 -3.120977 1 Li px + 102 24.647128 6 Li s 14 -12.560995 1 Li s + 131 -6.331616 7 Li s 73 -6.193754 5 Li s + 98 -5.765609 6 Li s 10 5.193328 1 Li s + 103 -3.888010 6 Li px 105 -3.839494 6 Li pz + 15 -2.887693 1 Li px 17 -2.773880 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.761394D-02 - MO Center= 1.2D-02, -1.4D+00, 4.9D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.624096D-02 + MO Center= -1.3D-02, -2.7D+00, -4.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.721356 6 Li s 73 -9.397421 5 Li s - 14 -3.404395 1 Li s 17 -2.901479 1 Li pz - 103 -2.550163 6 Li px 131 -2.381683 7 Li s - 104 -1.916691 6 Li py 76 -1.775182 5 Li pz - 105 -1.746362 6 Li pz 101 -1.653099 6 Li pz + 102 24.567473 6 Li s 14 -10.803459 1 Li s + 73 -7.145274 5 Li s 131 -6.835030 7 Li s + 98 -4.510528 6 Li s 10 3.928602 1 Li s + 103 -3.782906 6 Li px 105 -3.650607 6 Li pz + 17 -2.625672 1 Li pz 15 -2.461331 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.815174D-02 - MO Center= -5.9D-01, -1.5D+00, -5.1D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.800770D-02 + MO Center= -6.0D-01, -1.5D+00, -5.3D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.740471 7 Li s 73 -11.174851 5 Li s - 15 6.970769 1 Li px 17 -6.658994 1 Li pz - 102 -3.427178 6 Li s 134 -3.403891 7 Li pz - 74 3.245445 5 Li px 13 2.385746 1 Li pz - 69 2.370315 5 Li s 99 2.144587 6 Li px + 131 -13.628493 7 Li s 73 13.215271 5 Li s + 15 -7.362973 1 Li px 17 7.306515 1 Li pz + 134 3.680768 7 Li pz 74 -3.604765 5 Li px + 11 2.398413 1 Li px 13 -2.381115 1 Li pz + 127 2.285239 7 Li s 69 -2.248192 5 Li s - Vector 51 Occ=0.000000D+00 E= 3.825714D-02 - MO Center= -6.8D-01, -1.6D+00, -5.8D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.830199D-02 + MO Center= -6.1D-01, -1.5D+00, -6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.302806 7 Li s 73 36.987833 5 Li s - 17 15.736359 1 Li pz 15 -15.390519 1 Li px - 127 9.847904 7 Li s 69 -9.624073 5 Li s - 134 6.162179 7 Li pz 74 -5.949389 5 Li px - 13 -5.162773 1 Li pz 132 -5.060072 7 Li px + 73 38.050331 5 Li s 131 -37.905359 7 Li s + 17 15.868201 1 Li pz 15 -15.626805 1 Li px + 69 -9.745802 5 Li s 127 9.730790 7 Li s + 134 6.193790 7 Li pz 74 -6.126217 5 Li px + 13 -5.113212 1 Li pz 11 5.049245 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.316574D-02 - MO Center= -1.5D+00, -2.5D+00, -1.4D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.325156D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.615772 1 Li s 131 -16.571802 7 Li s - 73 -15.871690 5 Li s 10 -5.625660 1 Li s - 98 -3.933924 6 Li s 134 3.797705 7 Li pz - 69 3.661457 5 Li s 74 3.646965 5 Li px - 127 3.648778 7 Li s 132 -2.761069 7 Li px + 14 30.574540 1 Li s 73 -18.039974 5 Li s + 131 -17.681317 7 Li s 10 -5.886496 1 Li s + 102 5.347517 6 Li s 74 4.094019 5 Li px + 134 4.075176 7 Li pz 98 -3.992096 6 Li s + 69 3.611375 5 Li s 127 3.613469 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.415783D-02 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.446410D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.081173 1 Li s 131 -4.635065 7 Li s - 73 -3.922267 5 Li s 12 -2.349258 1 Li py - 16 2.162876 1 Li py 98 -1.504012 6 Li s - 102 1.469070 6 Li s 8 1.291256 1 Li py - 134 1.284914 7 Li pz 74 1.151845 5 Li px + 12 2.725086 1 Li py 16 -2.225229 1 Li py + 14 1.645815 1 Li s 8 -1.493315 1 Li py + 102 -1.201350 6 Li s 75 1.004195 5 Li py + 133 0.999264 7 Li py 71 -0.887994 5 Li py + 129 -0.882236 7 Li py 100 -0.847926 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.519148D-02 - MO Center= -3.0D-01, -1.6D+00, -2.6D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.535750D-02 + MO Center= -3.1D-01, -1.5D+00, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.545631 7 Li s 73 17.147965 5 Li s - 33 9.718925 2 H s 53 -9.456515 4 H s - 17 9.229115 1 Li pz 15 -9.090103 1 Li px - 134 2.737888 7 Li pz 74 -2.688918 5 Li px - 127 -2.009953 7 Li s 11 1.963036 1 Li px + 73 17.993003 5 Li s 131 -17.797516 7 Li s + 33 9.740689 2 H s 17 9.504806 1 Li pz + 53 -9.444662 4 H s 15 -9.344698 1 Li px + 74 -2.875366 5 Li px 134 2.852575 7 Li pz + 13 -2.043267 1 Li pz 11 1.982029 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.830334D-02 - MO Center= -2.3D-01, -1.2D+00, -3.6D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.809826D-02 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.164860 7 Li s 53 2.997263 4 H s - 98 -1.473511 6 Li s 14 -1.268469 1 Li s - 15 1.249984 1 Li px 17 -1.230777 1 Li pz - 73 -1.226087 5 Li s 69 -1.043201 5 Li s - 10 0.893169 1 Li s 33 0.800720 2 H s + 131 1.776097 7 Li s 53 1.318858 4 H s + 73 -1.080419 5 Li s 142 -0.776203 7 Li dxy + 87 0.770383 5 Li dyz 17 -0.747453 1 Li pz + 14 -0.708876 1 Li s 15 0.691623 1 Li px + 98 -0.632695 6 Li s 116 -0.629090 6 Li dyz - Vector 56 Occ=0.000000D+00 E= 6.377678D-02 - MO Center= 2.9D-01, -5.9D-01, 8.4D-02, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.416155D-02 + MO Center= 1.9D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.538151 4 H s 33 9.393620 2 H s - 98 -8.912434 6 Li s 14 -7.334134 1 Li s - 10 6.705014 1 Li s 73 5.782638 5 Li s - 69 -5.380720 5 Li s 131 4.372545 7 Li s - 127 -4.330728 7 Li s 99 2.534175 6 Li px + 14 9.850986 1 Li s 33 -9.715082 2 H s + 53 -9.752752 4 H s 98 9.170493 6 Li s + 10 -6.993060 1 Li s 127 5.298346 7 Li s + 69 5.171519 5 Li s 131 -3.958617 7 Li s + 73 -3.826043 5 Li s 102 -2.754624 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.400355D-02 - MO Center= -1.5D-01, 9.8D-02, -6.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.491557D-02 + MO Center= -9.1D-01, -1.5D+00, -9.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.186427 1 Li s 33 -3.713572 2 H s - 73 3.633163 5 Li s 11 3.383125 1 Li px - 53 -3.303078 4 H s 127 2.982124 7 Li s - 150 2.121552 8 H s 14 -2.076595 1 Li s - 43 -2.023325 3 H s 98 -1.809019 6 Li s + 69 7.271104 5 Li s 127 -6.959893 7 Li s + 73 -6.911584 5 Li s 131 6.927708 7 Li s + 13 5.106101 1 Li pz 11 -4.893812 1 Li px + 17 -2.887394 1 Li pz 15 2.856924 1 Li px + 70 -2.771022 5 Li px 130 2.753809 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.516451D-02 - MO Center= -1.3D+00, -1.4D+00, -3.8D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.697806D-02 + MO Center= -7.9D-01, -1.4D+00, -8.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.365071 7 Li s 127 -7.026910 7 Li s - 69 6.391256 5 Li s 73 -5.523980 5 Li s - 13 5.347492 1 Li pz 11 -4.061821 1 Li px - 17 -2.909331 1 Li pz 130 2.804775 7 Li pz - 10 2.455467 1 Li s 15 2.451685 1 Li px + 33 8.602516 2 H s 53 8.292413 4 H s + 102 8.322326 6 Li s 10 -5.838868 1 Li s + 73 -3.415478 5 Li s 131 -2.989918 7 Li s + 127 -2.607610 7 Li s 11 -2.532474 1 Li px + 13 -2.116266 1 Li pz 69 -1.997951 5 Li s - Vector 59 Occ=0.000000D+00 E= 7.922659D-02 - MO Center= 1.8D-01, 4.8D-01, 1.7D-01, r^2= 2.6D+01 + Vector 59 Occ=0.000000D+00 E= 8.193443D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.238621 6 Li s 33 8.801601 2 H s - 53 7.864996 4 H s 98 -4.362028 6 Li s - 131 -3.219434 7 Li s 73 -3.125669 5 Li s - 127 -2.534752 7 Li s 69 -2.503473 5 Li s - 10 -2.467033 1 Li s 43 -2.365274 3 H s + 102 6.449695 6 Li s 14 -4.305799 1 Li s + 150 -3.281994 8 H s 43 3.044402 3 H s + 33 -2.960507 2 H s 98 2.785819 6 Li s + 149 2.196518 8 H s 42 -2.134829 3 H s + 53 -2.095370 4 H s 131 -1.118928 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.014624D-02 - MO Center= -2.3D-01, -1.3D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.039940D-02 + MO Center= -2.3D-01, -1.4D+00, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.419393 4 H s 33 10.764751 2 H s - 69 9.283834 5 Li s 127 -9.323853 7 Li s - 13 4.549028 1 Li pz 11 -4.483100 1 Li px - 97 -2.509354 6 Li pz 95 2.431587 6 Li px - 130 2.239840 7 Li pz 70 -2.188269 5 Li px + 33 11.013787 2 H s 53 -11.046170 4 H s + 69 9.346049 5 Li s 127 -9.263974 7 Li s + 13 4.553765 1 Li pz 11 -4.517964 1 Li px + 97 -2.458530 6 Li pz 95 2.444546 6 Li px + 130 2.239427 7 Li pz 70 -2.211319 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.904565D-02 - MO Center= -4.9D-01, -1.5D+00, -7.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.897652D-02 + MO Center= -6.5D-01, -1.5D+00, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.726175 5 Li dxy 145 -0.671424 7 Li dyz - 102 -0.553148 6 Li s 28 0.521241 1 Li dyz - 25 -0.450128 1 Li dxy 69 0.442620 5 Li s - 53 -0.417475 4 H s 127 -0.387456 7 Li s - 116 -0.379738 6 Li dyz 33 0.366182 2 H s + 145 -0.853726 7 Li dyz 84 0.831519 5 Li dxy + 25 -0.534531 1 Li dxy 28 0.509862 1 Li dyz + 127 0.419667 7 Li s 113 0.390808 6 Li dxy + 33 -0.388707 2 H s 69 -0.363995 5 Li s + 116 -0.350957 6 Li dyz 53 0.343412 4 H s - Vector 62 Occ=0.000000D+00 E= 1.009395D-01 - MO Center= 1.5D-02, -1.1D-01, 1.2D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.992786D-02 + MO Center= 1.9D-01, 4.1D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.483950 6 Li s 150 -2.118919 8 H s - 43 1.739891 3 H s 98 1.411599 6 Li s - 10 -1.374865 1 Li s 131 -1.326084 7 Li s - 73 -1.307474 5 Li s 149 1.234323 8 H s - 42 -1.042071 3 H s 14 -0.747812 1 Li s + 102 6.461251 6 Li s 14 -5.202211 1 Li s + 150 -2.733940 8 H s 43 2.690531 3 H s + 149 1.469541 8 H s 42 -1.460435 3 H s + 10 -1.433297 1 Li s 98 1.262439 6 Li s + 103 -0.925675 6 Li px 105 -0.906400 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.251925D-01 - MO Center= -2.2D-02, -1.2D+00, -9.2D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.238190D-01 + MO Center= 4.2D-02, -1.4D+00, -7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.086887 4 H s 33 5.684027 2 H s - 10 -2.478275 1 Li s 94 -2.440821 6 Li s - 102 -2.257415 6 Li s 98 -2.133982 6 Li s - 97 1.664440 6 Li pz 95 1.618911 6 Li px - 68 -1.608332 5 Li pz 124 -1.558186 7 Li px + 53 6.031422 4 H s 33 5.628464 2 H s + 10 -2.671269 1 Li s 94 -2.455168 6 Li s + 98 -1.827399 6 Li s 97 1.807141 6 Li pz + 95 1.733376 6 Li px 68 -1.682436 5 Li pz + 124 -1.583309 7 Li px 65 -1.268238 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.292741D-01 - MO Center= -4.0D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.289949D-01 + MO Center= -3.7D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.783681 2 H s 53 -6.240399 4 H s - 95 1.519846 6 Li px 13 -1.380156 1 Li pz - 97 -1.379132 6 Li pz 11 1.326892 1 Li px - 123 -1.316895 7 Li s 124 -1.279023 7 Li px - 65 1.213584 5 Li s 32 1.146486 2 H s + 33 6.814035 2 H s 53 -6.237994 4 H s + 95 1.509555 6 Li px 13 -1.414542 1 Li pz + 97 -1.387841 6 Li pz 123 -1.328540 7 Li s + 124 -1.301696 7 Li px 11 1.284728 1 Li px + 65 1.213090 5 Li s 68 1.171921 5 Li pz - Vector 65 Occ=0.000000D+00 E= 1.421329D-01 - MO Center= -6.6D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.424627D-01 + MO Center= -6.9D-01, -1.5D+00, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.717311 1 Li s 33 3.158307 2 H s - 53 2.937499 4 H s 10 -2.028802 1 Li s - 102 -1.717969 6 Li s 98 -1.065211 6 Li s - 73 -0.966675 5 Li s 131 -0.831145 7 Li s - 11 -0.730708 1 Li px 13 -0.703119 1 Li pz + 14 3.102269 1 Li s 53 3.069425 4 H s + 33 2.932150 2 H s 10 -2.030653 1 Li s + 102 -1.960684 6 Li s 98 -0.946906 6 Li s + 13 -0.779857 1 Li pz 11 -0.772537 1 Li px + 94 -0.751092 6 Li s 15 0.596312 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.527554D-01 - MO Center= -7.0D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.520866D-01 + MO Center= -6.3D-01, -1.5D+00, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.566958 6 Li s 73 -1.299551 5 Li s - 131 -1.236677 7 Li s 14 -0.889895 1 Li s - 145 -0.878245 7 Li dyz 84 -0.858317 5 Li dxy - 103 -0.558686 6 Li px 105 -0.553592 6 Li pz - 98 0.524299 6 Li s 28 0.380140 1 Li dyz + 102 2.380841 6 Li s 84 -1.083010 5 Li dxy + 145 -1.069730 7 Li dyz 73 -1.005736 5 Li s + 131 -0.991431 7 Li s 25 0.491537 1 Li dxy + 28 0.477902 1 Li dyz 142 -0.414953 7 Li dxy + 103 -0.409093 6 Li px 87 -0.401388 5 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.776152D-01 - MO Center= -3.8D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769087D-01 + MO Center= -3.4D-01, -1.4D+00, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.956238 6 Li s 73 -1.000524 5 Li s - 131 -0.986166 7 Li s 87 -0.955205 5 Li dyz - 142 -0.927615 7 Li dxy 14 -0.833530 1 Li s - 145 0.730928 7 Li dyz 84 0.706394 5 Li dxy - 116 -0.469200 6 Li dyz 113 -0.448759 6 Li dxy + 102 2.195220 6 Li s 73 -1.154078 5 Li s + 131 -1.157523 7 Li s 87 -1.032863 5 Li dyz + 142 -0.991656 7 Li dxy 145 0.747176 7 Li dyz + 84 0.717532 5 Li dxy 116 -0.582529 6 Li dyz + 113 -0.556597 6 Li dxy 71 -0.447307 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.873027D-01 - MO Center= 1.5D-01, -1.1D+00, 2.4D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.863683D-01 + MO Center= 2.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.034443 6 Li dxy 116 -1.036321 6 Li dyz - 142 0.703347 7 Li dxy 87 -0.668408 5 Li dyz - 143 -0.301109 7 Li dxz 144 0.295544 7 Li dyy - 85 0.287456 5 Li dxz 112 -0.287393 6 Li dxx - 86 -0.285611 5 Li dyy 117 0.268298 6 Li dzz + 113 1.098125 6 Li dxy 116 -1.098387 6 Li dyz + 142 0.866857 7 Li dxy 87 -0.823279 5 Li dyz + 84 -0.393230 5 Li dxy 145 0.358523 7 Li dyz + 25 -0.263743 1 Li dxy 28 0.255560 1 Li dyz + 129 0.165665 7 Li py 71 -0.151145 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.002623D-01 - MO Center= -1.7D-01, -1.3D+00, -2.7D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005094D-01 + MO Center= -2.1D-01, -1.4D+00, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.306132 5 Li s 127 2.227255 7 Li s - 33 -1.971369 2 H s 53 -1.890627 4 H s - 94 1.601793 6 Li s 85 -1.104381 5 Li dxz - 14 -1.098379 1 Li s 143 -1.034188 7 Li dxz - 10 -1.000637 1 Li s 52 -0.960794 4 H s + 127 2.212213 7 Li s 69 2.169732 5 Li s + 14 -1.979506 1 Li s 33 -1.471114 2 H s + 53 -1.405985 4 H s 94 1.391123 6 Li s + 143 -1.104724 7 Li dxz 85 -1.089519 5 Li dxz + 95 -0.950363 6 Li px 98 -0.949423 6 Li s - Vector 70 Occ=0.000000D+00 E= 2.139280D-01 - MO Center= -1.8D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.121605D-01 + MO Center= -1.5D-02, -1.3D+00, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.642965 4 H s 33 12.490866 2 H s - 98 -11.122168 6 Li s 14 -4.962431 1 Li s - 94 -3.892130 6 Li s 6 -3.044947 1 Li s - 102 2.967870 6 Li s 65 -2.629116 5 Li s - 123 -2.607181 7 Li s 127 -2.542015 7 Li s + 33 12.412286 2 H s 53 12.060549 4 H s + 98 -11.338186 6 Li s 102 4.276844 6 Li s + 94 -4.115997 6 Li s 14 -3.372756 1 Li s + 6 -2.868491 1 Li s 123 -2.655584 7 Li s + 65 -2.565415 5 Li s 124 -2.458180 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.239966D-01 - MO Center= 3.4D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224590D-01 + MO Center= 2.2D-01, -1.3D+00, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.215571 1 Li s 98 -4.711655 6 Li s - 73 -2.720004 5 Li s 131 -2.037734 7 Li s - 53 1.873197 4 H s 52 1.634220 4 H s - 33 1.624186 2 H s 127 1.400041 7 Li s - 32 1.344345 2 H s 69 1.156737 5 Li s + 14 5.651126 1 Li s 131 -2.199634 7 Li s + 69 2.016230 5 Li s 127 1.957060 7 Li s + 73 -1.940648 5 Li s 53 -1.663077 4 H s + 33 -1.604430 2 H s 98 -1.587836 6 Li s + 102 -1.592944 6 Li s 10 -1.345906 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.310107D-01 - MO Center= -7.0D-01, -1.6D+00, -5.6D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.310143D-01 + MO Center= -6.0D-01, -1.5D+00, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.547758 7 Li s 73 8.793364 5 Li s - 17 5.682898 1 Li pz 15 -5.454679 1 Li px - 134 1.869340 7 Li pz 74 -1.761143 5 Li px - 69 1.452658 5 Li s 32 1.347572 2 H s - 127 -1.338998 7 Li s 52 -1.089447 4 H s + 73 9.359284 5 Li s 131 -9.206843 7 Li s + 17 5.666510 1 Li pz 15 -5.602572 1 Li px + 74 -1.886716 5 Li px 134 1.878785 7 Li pz + 127 -1.443192 7 Li s 69 1.392780 5 Li s + 52 -1.276198 4 H s 32 1.200643 2 H s - Vector 73 Occ=0.000000D+00 E= 2.414325D-01 - MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.414384D-01 + MO Center= -5.7D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.221312 2 H s 53 -5.231481 4 H s - 127 -2.443907 7 Li s 69 2.421910 5 Li s - 52 -1.602281 4 H s 32 1.459505 2 H s - 95 1.179122 6 Li px 97 -1.172892 6 Li pz - 68 1.137612 5 Li pz 128 -1.132452 7 Li px + 53 -5.198951 4 H s 33 5.044489 2 H s + 69 2.390191 5 Li s 127 -2.383869 7 Li s + 32 1.459171 2 H s 52 -1.448936 4 H s + 97 -1.169332 6 Li pz 128 -1.159949 7 Li px + 72 1.145949 5 Li pz 88 1.132747 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657750D-01 - MO Center= -1.6D-01, -1.4D+00, -1.3D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637971D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.550371 6 Li s 14 -1.366433 1 Li s - 116 -1.160013 6 Li dyz 113 -1.130945 6 Li dxy - 28 -1.048143 1 Li dyz 25 -1.024804 1 Li dxy - 26 0.788226 1 Li dxz 27 -0.789987 1 Li dyy - 33 -0.758957 2 H s 115 -0.692273 6 Li dyy + 102 2.017758 6 Li s 25 -1.512430 1 Li dxy + 28 -1.477100 1 Li dyz 113 -1.406906 6 Li dxy + 116 -1.397781 6 Li dyz 73 -0.800160 5 Li s + 8 -0.746644 1 Li py 131 -0.745052 7 Li s + 96 0.572637 6 Li py 14 -0.407016 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.760045D-01 - MO Center= -8.9D-01, -1.8D+00, -8.9D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.763131D-01 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.796033 2 H s 53 -2.675377 4 H s - 32 1.839558 2 H s 52 -1.589236 4 H s - 25 -1.145607 1 Li dxy 28 1.123593 1 Li dyz - 95 1.064072 6 Li px 145 1.010975 7 Li dyz - 84 -0.991614 5 Li dxy 97 -0.886481 6 Li pz + 28 -1.587046 1 Li dyz 25 1.551722 1 Li dxy + 145 -1.128611 7 Li dyz 84 1.116849 5 Li dxy + 53 -0.737196 4 H s 33 0.722785 2 H s + 87 -0.712984 5 Li dyz 142 0.696159 7 Li dxy + 52 -0.479973 4 H s 32 0.402483 2 H s - Vector 76 Occ=0.000000D+00 E= 2.789172D-01 - MO Center= -6.8D-01, -1.5D+00, -7.0D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.786277D-01 + MO Center= -6.4D-01, -1.5D+00, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.193222 2 H s 53 -7.900267 4 H s - 32 5.105484 2 H s 52 -4.907235 4 H s - 95 3.036935 6 Li px 97 -2.659534 6 Li pz - 73 2.487568 5 Li s 124 -2.432457 7 Li px - 7 2.302667 1 Li px 131 -2.307592 7 Li s + 33 8.601733 2 H s 53 -8.372094 4 H s + 32 5.364955 2 H s 52 -5.176232 4 H s + 97 -3.029018 6 Li pz 95 2.956708 6 Li px + 124 -2.592011 7 Li px 131 -2.542371 7 Li s + 68 2.506477 5 Li pz 73 2.431009 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.882544D-01 - MO Center= -3.6D-01, -1.4D+00, -3.8D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871815D-01 + MO Center= -4.0D-02, -1.3D+00, -5.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.752388 2 H s 53 5.762041 4 H s - 52 4.954010 4 H s 32 4.845772 2 H s - 10 -4.606026 1 Li s 94 -4.488513 6 Li s - 65 -3.006989 5 Li s 123 -2.869672 7 Li s - 68 -2.835582 5 Li pz 124 -2.748367 7 Li px + 33 5.081355 2 H s 53 5.065338 4 H s + 94 -5.024394 6 Li s 32 4.716878 2 H s + 52 4.680941 4 H s 10 -3.742899 1 Li s + 95 3.120419 6 Li px 97 3.067065 6 Li pz + 123 -2.796350 7 Li s 124 -2.753579 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.993257D-01 - MO Center= -1.7D-01, -1.2D+00, -7.1D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.960366D-01 + MO Center= -2.6D-01, -1.3D+00, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.120903 1 Li s 102 -11.640679 6 Li s - 10 -4.998766 1 Li s 6 -4.586485 1 Li s - 94 4.396384 6 Li s 9 -4.040566 1 Li pz - 97 -3.829922 6 Li pz 7 -3.713869 1 Li px - 95 -3.712069 6 Li px 131 -3.390098 7 Li s + 14 17.659770 1 Li s 102 -11.496255 6 Li s + 10 -5.566844 1 Li s 6 -4.883283 1 Li s + 7 -4.202828 1 Li px 9 -4.052517 1 Li pz + 95 -3.464481 6 Li px 94 3.430554 6 Li s + 97 -3.363280 6 Li pz 114 3.047351 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.155444D-01 - MO Center= -4.9D-01, -1.5D+00, -5.5D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.152904D-01 + MO Center= -5.1D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.201605 2 H s 53 -10.101110 4 H s - 69 6.608748 5 Li s 127 -6.625578 7 Li s - 32 5.309442 2 H s 52 -5.175755 4 H s - 65 4.220312 5 Li s 123 -4.154853 7 Li s - 97 -3.719998 6 Li pz 124 -3.712799 7 Li px + 53 -10.232885 4 H s 33 10.149879 2 H s + 69 6.666406 5 Li s 127 -6.625848 7 Li s + 52 -5.296351 4 H s 32 5.220450 2 H s + 65 4.221635 5 Li s 123 -4.198520 7 Li s + 68 3.830831 5 Li pz 124 -3.760888 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.424929D-01 - MO Center= -3.8D-01, -3.0D-01, -2.8D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.401970D-01 + MO Center= -3.7D-01, 2.4D-02, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.698485 1 Li s 131 -5.386046 7 Li s - 73 -5.070897 5 Li s 123 3.500526 7 Li s - 65 3.397483 5 Li s 53 -3.117188 4 H s - 33 -3.083087 2 H s 127 3.000391 7 Li s - 69 2.973809 5 Li s 10 -2.754403 1 Li s + 14 10.799481 1 Li s 73 -5.386790 5 Li s + 131 -5.256039 7 Li s 53 -3.902839 4 H s + 33 -3.710345 2 H s 65 3.579629 5 Li s + 123 3.466727 7 Li s 69 3.186832 5 Li s + 127 3.045915 7 Li s 10 -2.717097 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.587646D-01 - MO Center= -2.7D-01, -1.4D-01, -2.8D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.592613D-01 + MO Center= -9.1D-02, -2.1D-01, -9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.926654 6 Li s 131 -4.421874 7 Li s - 73 -3.872196 5 Li s 53 -2.877347 4 H s - 33 -2.791815 2 H s 10 -1.982212 1 Li s - 14 1.880563 1 Li s 6 -1.802420 1 Li s - 94 -1.772510 6 Li s 127 1.767652 7 Li s + 102 5.597051 6 Li s 73 -3.864973 5 Li s + 131 -3.761353 7 Li s 14 2.549404 1 Li s + 33 -2.520691 2 H s 53 -2.413044 4 H s + 10 -2.158995 1 Li s 6 -1.829871 1 Li s + 94 -1.755896 6 Li s 127 1.743125 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.657597D-01 - MO Center= -2.6D-02, 1.4D+00, 1.6D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.630391D-01 + MO Center= -2.9D-01, 5.1D-01, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.160430 6 Li s 73 -5.105508 5 Li s - 131 -4.954713 7 Li s 53 3.776711 4 H s - 33 3.725494 2 H s 14 -3.546817 1 Li s - 98 -2.550270 6 Li s 103 -2.333746 6 Li px - 105 -2.270501 6 Li pz 42 1.323389 3 H s + 102 10.917620 6 Li s 131 -4.351999 7 Li s + 73 -4.145822 5 Li s 33 3.876937 2 H s + 53 3.882977 4 H s 98 -2.536164 6 Li s + 14 -1.977008 1 Li s 103 -1.887092 6 Li px + 105 -1.842490 6 Li pz 10 -1.342973 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.747543D-01 - MO Center= -4.2D-01, -1.4D+00, -3.2D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.751366D-01 + MO Center= -2.5D-01, -1.2D+00, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.182873 1 Li s 131 -3.492919 7 Li s - 73 -3.296691 5 Li s 94 -2.928605 6 Li s - 98 -1.936067 6 Li s 102 1.687204 6 Li s - 10 1.512880 1 Li s 115 1.350006 6 Li dyy - 126 -1.245680 7 Li pz 66 -1.177974 5 Li px + 14 5.333686 1 Li s 131 -4.010602 7 Li s + 73 -3.871344 5 Li s 94 -3.091394 6 Li s + 102 2.742880 6 Li s 98 -2.260594 6 Li s + 115 1.481026 6 Li dyy 10 1.302578 1 Li s + 126 -1.274284 7 Li pz 66 -1.258295 5 Li px - Vector 84 Occ=0.000000D+00 E= 3.817791D-01 - MO Center= -2.3D-01, -1.4D+00, -3.6D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.819491D-01 + MO Center= -2.3D-01, -1.4D+00, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.298317 5 Li s 131 -12.255942 7 Li s - 53 -5.622763 4 H s 33 5.556229 2 H s - 17 5.323330 1 Li pz 15 -5.197309 1 Li px - 65 -2.447766 5 Li s 123 2.337289 7 Li s - 52 -2.211107 4 H s 32 2.168110 2 H s + 73 12.462642 5 Li s 131 -12.369285 7 Li s + 53 -5.646823 4 H s 33 5.575871 2 H s + 17 5.369517 1 Li pz 15 -5.297615 1 Li px + 123 2.390490 7 Li s 65 -2.356910 5 Li s + 32 2.216640 2 H s 52 -2.198777 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882370D-01 - MO Center= 2.6D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879251D-01 + MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.331764 6 Li s 96 -1.063109 6 Li py - 92 0.914968 6 Li py 73 -0.819611 5 Li s - 100 0.660892 6 Li py 67 -0.595073 5 Li py - 125 -0.528930 7 Li py 63 0.524403 5 Li py - 121 0.492097 7 Li py 97 0.454764 6 Li pz + 96 1.098542 6 Li py 92 -0.905396 6 Li py + 102 0.787610 6 Li s 131 -0.790305 7 Li s + 100 -0.668958 6 Li py 33 0.635559 2 H s + 67 0.555126 5 Li py 125 0.556018 7 Li py + 121 -0.512701 7 Li py 63 -0.510139 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.901468D-01 - MO Center= -1.1D-01, -1.4D+00, -8.5D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897927D-01 + MO Center= -3.5D-01, -1.2D+00, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.951771 6 Li s 14 -2.565857 1 Li s - 33 -1.361032 2 H s 94 -1.275635 6 Li s - 66 1.115400 5 Li px 126 0.981885 7 Li pz - 15 -0.900026 1 Li px 53 -0.760506 4 H s - 13 0.691255 1 Li pz 115 0.685264 6 Li dyy + 102 4.780711 6 Li s 14 -2.943878 1 Li s + 94 -1.495240 6 Li s 66 1.017158 5 Li px + 126 1.007080 7 Li pz 73 -0.987319 5 Li s + 17 -0.949287 1 Li pz 105 -0.934964 6 Li pz + 103 -0.917782 6 Li px 15 -0.874532 1 Li px - Vector 87 Occ=0.000000D+00 E= 3.938133D-01 - MO Center= -2.2D-01, -1.1D+00, 3.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.937175D-01 + MO Center= 6.1D-02, -1.3D+00, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.523685 4 H s 33 -2.216776 2 H s - 131 1.249363 7 Li s 73 -1.093130 5 Li s - 11 -0.984435 1 Li px 13 0.825340 1 Li pz - 31 -0.746134 2 H s 141 0.746088 7 Li dxx - 99 -0.729981 6 Li px 51 0.689012 4 H s + 33 2.543918 2 H s 53 -2.372325 4 H s + 131 -1.406112 7 Li s 73 1.292467 5 Li s + 11 0.921914 1 Li px 13 -0.914465 1 Li pz + 141 -0.770744 7 Li dxx 31 0.736708 2 H s + 99 0.717549 6 Li px 51 -0.707901 4 H s - Vector 88 Occ=0.000000D+00 E= 4.093870D-01 - MO Center= 1.3D+00, -1.3D+00, -2.0D+00, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.091679D-01 + MO Center= -2.6D-01, -1.2D+00, 9.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.201863 5 Li py 63 -1.003047 5 Li py - 71 -0.854338 5 Li py 33 0.775528 2 H s - 95 0.683348 6 Li px 53 0.675421 4 H s - 97 0.643996 6 Li pz 92 0.633976 6 Li py - 100 0.594869 6 Li py 96 -0.589271 6 Li py + 96 1.003003 6 Li py 125 -0.867669 7 Li py + 92 -0.790011 6 Li py 100 -0.758020 6 Li py + 67 -0.750573 5 Li py 121 0.736693 7 Li py + 129 0.659885 7 Li py 63 0.647642 5 Li py + 71 0.591942 5 Li py 53 -0.513531 4 H s - Vector 89 Occ=0.000000D+00 E= 4.100775D-01 - MO Center= -2.2D+00, -1.4D+00, 1.2D+00, r^2= 9.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.097500D-01 + MO Center= -5.3D-01, -1.5D+00, -9.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.278570 7 Li py 121 -1.042278 7 Li py - 129 -0.860387 7 Li py 53 0.805765 4 H s - 97 0.638064 6 Li pz 25 0.586849 1 Li dxy - 124 -0.502204 7 Li px 92 0.470450 6 Li py - 33 0.455423 2 H s 67 -0.453105 5 Li py + 67 1.202430 5 Li py 125 -1.119818 7 Li py + 63 -0.931257 5 Li py 121 0.859309 7 Li py + 71 -0.715470 5 Li py 129 0.651091 7 Li py + 28 0.513526 1 Li dyz 25 -0.484641 1 Li dxy + 75 0.280760 5 Li py 145 0.257618 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.135734D-01 - MO Center= 9.2D-02, -1.2D+00, 1.3D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.127996D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.495374 4 H s 33 4.122664 2 H s - 26 3.190395 1 Li dxz 97 2.957670 6 Li pz - 95 2.780740 6 Li px 7 2.619341 1 Li px - 117 -2.542827 6 Li dzz 112 -2.488066 6 Li dxx - 9 2.451774 1 Li pz 114 -2.226368 6 Li dxz + 33 4.487461 2 H s 53 4.374374 4 H s + 26 3.403208 1 Li dxz 95 3.234531 6 Li px + 97 3.119400 6 Li pz 112 -2.729627 6 Li dxx + 7 2.699135 1 Li px 9 2.663378 1 Li pz + 117 -2.674354 6 Li dzz 114 -2.560796 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.322609D-01 - MO Center= -2.9D-01, -1.3D+00, -1.4D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.322718D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.188849 2 H s 53 -5.018286 4 H s - 95 3.253763 6 Li px 32 2.946121 2 H s - 97 -2.900684 6 Li pz 127 -2.600286 7 Li s - 52 -2.581478 4 H s 73 -2.547906 5 Li s - 69 2.381990 5 Li s 131 2.378566 7 Li s + 33 5.645799 2 H s 53 -5.620307 4 H s + 97 -3.166827 6 Li pz 95 3.036836 6 Li px + 32 2.816486 2 H s 52 -2.785334 4 H s + 69 2.569652 5 Li s 73 -2.537628 5 Li s + 127 -2.545678 7 Li s 131 2.517461 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.476906D-01 - MO Center= -5.6D-01, -8.2D-01, -5.0D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.475434D-01 + MO Center= -6.0D-01, -9.6D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.249545 4 H s 33 6.351967 2 H s - 98 -4.333422 6 Li s 26 -4.028886 1 Li dxz - 68 -3.310130 5 Li pz 124 -3.175669 7 Li px - 88 -2.999281 5 Li dzz 141 -2.940269 7 Li dxx - 52 2.768201 4 H s 146 -2.674998 7 Li dzz + 33 6.592054 2 H s 53 6.621340 4 H s + 98 -4.420871 6 Li s 26 -4.274548 1 Li dxz + 68 -3.241756 5 Li pz 124 -3.168557 7 Li px + 88 -2.975710 5 Li dzz 141 -2.908588 7 Li dxx + 83 -2.670604 5 Li dxx 146 -2.657730 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.530405D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.527883D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.723343 1 Li py 53 -1.552724 4 H s - 33 -1.303930 2 H s 4 -1.215324 1 Li py - 12 -1.163722 1 Li py 98 0.980685 6 Li s - 68 0.739971 5 Li pz 16 0.734870 1 Li py - 124 0.703707 7 Li px 26 0.642278 1 Li dxz + 53 2.546505 4 H s 33 2.494614 2 H s + 98 -1.986225 6 Li s 8 -1.720402 1 Li py + 4 1.241774 1 Li py 26 -1.243860 1 Li dxz + 12 1.211544 1 Li py 68 -1.130506 5 Li pz + 124 -1.097784 7 Li px 88 -0.995778 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.595857D-01 - MO Center= 8.2D-01, 4.0D+00, 8.3D-01, r^2= 4.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.627136D-01 + MO Center= 5.4D-01, 3.6D+00, 5.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.296580 7 Li s 73 1.204390 5 Li s - 9 -0.975064 1 Li pz 7 0.906801 1 Li px - 32 0.846766 2 H s 52 -0.642925 4 H s - 11 -0.476047 1 Li px 13 0.473364 1 Li pz - 66 0.452385 5 Li px 47 -0.398675 3 H px + 9 -1.638431 1 Li pz 52 -1.634483 4 H s + 32 1.619290 2 H s 7 1.588079 1 Li px + 13 1.154384 1 Li pz 11 -1.136043 1 Li px + 69 0.957808 5 Li s 127 -0.961963 7 Li s + 33 0.623163 2 H s 53 -0.589800 4 H s - Vector 95 Occ=0.000000D+00 E= 4.736259D-01 - MO Center= -8.3D-01, -1.5D+00, -9.3D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.742911D-01 + MO Center= -7.2D-01, -6.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.104753 7 Li s 73 6.937524 5 Li s - 32 -5.355903 2 H s 33 -5.325649 2 H s - 52 5.164277 4 H s 127 5.160426 7 Li s - 69 -4.860653 5 Li s 53 4.654179 4 H s - 7 -4.207490 1 Li px 9 3.921208 1 Li pz + 73 7.235842 5 Li s 131 -7.209653 7 Li s + 32 -5.080940 2 H s 33 -5.097195 2 H s + 52 5.091124 4 H s 53 5.053567 4 H s + 69 -4.979234 5 Li s 127 4.948961 7 Li s + 9 3.960830 1 Li pz 7 -3.797826 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.923289D-01 - MO Center= -3.2D-01, -1.1D-01, -2.3D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.967825D-01 + MO Center= -4.6D-01, -7.8D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.407007 1 Li dzz 24 3.225848 1 Li dxx - 9 2.812107 1 Li pz 97 2.706596 6 Li pz - 102 2.399436 6 Li s 95 2.222855 6 Li px - 7 2.129991 1 Li px 53 1.994815 4 H s - 6 -1.920400 1 Li s 117 -1.926217 6 Li dzz + 24 3.755455 1 Li dxx 29 3.735025 1 Li dzz + 7 3.173488 1 Li px 102 3.091825 6 Li s + 9 3.039320 1 Li pz 95 2.776446 6 Li px + 97 2.648583 6 Li pz 114 -2.133509 6 Li dxz + 112 -2.096079 6 Li dxx 52 -2.050164 4 H s - Vector 97 Occ=0.000000D+00 E= 5.088778D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980689D-01 + MO Center= 6.0D-01, 2.8D+00, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.613140 6 Li s 33 -5.265747 2 H s - 53 -5.165180 4 H s 94 2.476095 6 Li s - 99 -1.833419 6 Li px 101 -1.798698 6 Li pz - 124 1.720565 7 Li px 68 1.705142 5 Li pz - 88 1.627855 5 Li dzz 141 1.628323 7 Li dxx + 98 5.004557 6 Li s 53 -4.193014 4 H s + 33 -4.101733 2 H s 94 2.245724 6 Li s + 99 -1.451273 6 Li px 101 -1.425872 6 Li pz + 68 1.412758 5 Li pz 124 1.386869 7 Li px + 88 1.349772 5 Li dzz 141 1.341307 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.331013D-01 + MO Center= 7.1D-01, 3.8D+00, 7.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.473321 3 H s 33 3.420552 2 H s + 149 -3.436006 8 H s 53 3.397474 4 H s + 102 -3.298454 6 Li s 98 -3.206129 6 Li s + 14 3.081106 1 Li s 150 2.798532 8 H s + 43 -2.719737 3 H s 32 2.026026 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.359830D-01 + MO Center= -3.8D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.466377 5 Li s 131 -3.376680 7 Li s + 124 2.572478 7 Li px 68 -2.475457 5 Li pz + 141 2.443045 7 Li dxx 88 -2.402677 5 Li dzz + 65 2.338361 5 Li s 7 2.231353 1 Li px + 123 -2.215431 7 Li s 9 -2.198074 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 5.392175D-01 + MO Center= 1.1D-01, -3.9D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 8.008364 4 H s 33 7.885434 2 H s + 52 5.438636 4 H s 32 5.309228 2 H s + 98 -5.293464 6 Li s 102 4.803068 6 Li s + 112 -3.061635 6 Li dxx 117 -3.021612 6 Li dzz + 14 -2.925576 1 Li s 95 2.846033 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.207308D-01 + MO Center= 1.1D-01, -1.4D+00, 2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.339068 4 H s 32 9.111041 2 H s + 97 -3.773410 6 Li pz 95 3.613387 6 Li px + 33 3.315108 2 H s 53 -3.316755 4 H s + 65 3.097389 5 Li s 68 3.075836 5 Li pz + 123 -3.054007 7 Li s 124 -2.936233 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.368435D-01 + MO Center= -2.0D-02, -1.4D+00, 5.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.325785 2 H s 52 7.975481 4 H s + 94 -5.999095 6 Li s 124 -3.553765 7 Li px + 68 -3.487573 5 Li pz 6 -3.363449 1 Li s + 33 3.161195 2 H s 95 3.046611 6 Li px + 53 3.015738 4 H s 97 2.898945 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.646678D-01 + MO Center= -2.3D-02, -1.4D+00, -1.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.826589 2 H py 58 -0.819697 4 H py + 116 -0.437471 6 Li dyz 32 0.434529 2 H s + 113 0.419413 6 Li dxy 142 -0.363387 7 Li dxy + 87 0.349890 5 Li dyz 25 0.272696 1 Li dxy + 28 -0.271079 1 Li dyz 33 0.208946 2 H s + + Vector 104 Occ=0.000000D+00 E= 6.999725D-01 + MO Center= -2.0D-02, -1.4D+00, -4.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.835748 2 H py 58 0.839757 4 H py + 102 0.492153 6 Li s 53 -0.486047 4 H s + 98 0.459469 6 Li s 87 -0.452489 5 Li dyz + 142 -0.453423 7 Li dxy 96 -0.397420 6 Li py + 116 0.374912 6 Li dyz 113 0.366671 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.589581D-01 + MO Center= -4.2D-01, -1.4D+00, -4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.889312 2 H s 52 -2.799903 4 H s + 9 -1.739688 1 Li pz 7 1.705335 1 Li px + 24 1.366973 1 Li dxx 29 -1.355220 1 Li dzz + 95 0.887455 6 Li px 39 -0.870267 2 H pz + 57 0.866563 4 H px 97 -0.866677 6 Li pz + + Vector 106 Occ=0.000000D+00 E= 8.105044D-01 + MO Center= 1.8D-01, -1.3D+00, 1.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.241358 2 H s 53 -1.190101 4 H s + 95 1.035762 6 Li px 97 -1.033306 6 Li pz + 112 -1.026895 6 Li dxx 117 1.031072 6 Li dzz + 32 0.994440 2 H s 52 -0.975351 4 H s + 59 -0.805326 4 H pz 37 0.800835 2 H px + + Vector 107 Occ=0.000000D+00 E= 8.224964D-01 + MO Center= -1.4D-01, -8.7D-01, -1.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.561479 1 Li s 52 -2.446075 4 H s + 32 -2.401377 2 H s 33 1.578843 2 H s + 53 1.554520 4 H s 98 -1.437558 6 Li s + 102 1.427196 6 Li s 14 -1.317688 1 Li s + 7 1.139666 1 Li px 9 1.108813 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.314035D-01 + MO Center= 7.2D-01, 4.0D+00, 7.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.564306 6 Li s 98 -1.591444 6 Li s + 53 1.366226 4 H s 33 1.341407 2 H s + 131 -0.962635 7 Li s 73 -0.936595 5 Li s + 6 0.785843 1 Li s 148 -0.727015 8 H s + 41 -0.712928 3 H s 32 -0.678870 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.529419D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848300 3 H px 49 -0.845949 3 H pz + 154 -0.848583 8 H px 156 0.845881 8 H pz + 33 0.312025 2 H s 53 -0.313047 4 H s + 32 0.266387 2 H s 52 -0.265352 4 H s + 73 -0.159939 5 Li s 97 -0.159983 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.537486D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183603 3 H py 155 -1.183961 8 H py + 102 -0.506855 6 Li s 94 -0.386231 6 Li s + 73 0.379069 5 Li s 131 0.372296 7 Li s + 52 0.334134 4 H s 32 0.318010 2 H s + 14 -0.248501 1 Li s 10 0.186947 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.918986D-01 + MO Center= -1.4D-01, -1.4D+00, -1.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.595046 7 Li s 65 1.571088 5 Li s + 94 -1.102599 6 Li s 127 1.001631 7 Li s + 98 -0.986640 6 Li s 115 0.982624 6 Li dyy + 69 0.977225 5 Li s 33 -0.970826 2 H s + 53 -0.965629 4 H s 37 0.695069 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.115112D+00 + MO Center= -2.9D-01, -1.4D+00, -4.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.948589 5 Li dxy 139 -0.888205 7 Li dyz + 81 0.753862 5 Li dyz 136 -0.732416 7 Li dxy + 110 -0.638950 6 Li dyz 107 0.574511 6 Li dxy + 84 -0.425542 5 Li dxy 145 0.400562 7 Li dyz + 87 -0.237959 5 Li dyz 142 0.231064 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.119191D+00 + MO Center= -1.9D-01, -1.4D+00, 8.3D-03, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -0.853594 6 Li dxy 139 0.849566 7 Li dyz + 110 -0.815396 6 Li dyz 78 0.809117 5 Li dxy + 136 0.654383 7 Li dxy 81 0.604974 5 Li dyz + 113 0.421372 6 Li dxy 116 0.409190 6 Li dyz + 145 -0.388044 7 Li dyz 84 -0.368236 5 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.127318D+00 + MO Center= -8.7D-01, -1.5D+00, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.919389 6 Li s 98 1.506770 6 Li s + 102 -1.507981 6 Li s 33 -1.120891 2 H s + 137 0.798513 7 Li dxz 95 -0.738670 6 Li px + 53 -0.698735 4 H s 32 -0.684803 2 H s + 140 0.663071 7 Li dzz 115 -0.659391 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.130640D+00 + MO Center= -2.8D-01, -1.5D+00, -9.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.372087 4 H s 33 2.255490 2 H s + 131 1.712176 7 Li s 73 -1.624945 5 Li s + 52 -1.109922 4 H s 32 1.028555 2 H s + 79 0.966077 5 Li dxz 97 -0.862237 6 Li pz + 137 -0.855120 7 Li dxz 68 0.757490 5 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.134263D+00 + MO Center= 1.8D-01, -1.4D+00, 6.4D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.001826 6 Li dyz 78 0.989444 5 Li dxy + 107 0.977501 6 Li dxy 139 0.931961 7 Li dyz + 102 0.770341 6 Li s 113 -0.602461 6 Li dxy + 116 -0.604071 6 Li dyz 84 -0.494377 5 Li dxy + 145 -0.462535 7 Li dyz 73 -0.341243 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140288D+00 + MO Center= -2.9D-02, -1.4D+00, 5.2D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.968306 7 Li dyz 78 0.929419 5 Li dxy + 107 -0.910414 6 Li dxy 110 0.879534 6 Li dyz + 145 0.506509 7 Li dyz 84 -0.490440 5 Li dxy + 81 -0.414818 5 Li dyz 136 0.399400 7 Li dxy + 113 0.353640 6 Li dxy 116 -0.333227 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.143737D+00 + MO Center= -5.3D-01, -1.5D+00, -5.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.178739 1 Li s 14 -3.945802 1 Li s + 10 1.965577 1 Li s 27 -1.650843 1 Li dyy + 73 1.574755 5 Li s 131 1.551110 7 Li s + 123 -0.953657 7 Li s 24 -0.904049 1 Li dxx + 29 -0.898382 1 Li dzz 65 -0.889433 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.146080D+00 + MO Center= 3.4D-01, -1.3D+00, 2.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.517291 6 Li s 6 -2.765207 1 Li s + 65 2.344396 5 Li s 123 2.298603 7 Li s + 98 1.985903 6 Li s 53 -1.946895 4 H s + 33 -1.844740 2 H s 102 -1.808772 6 Li s + 14 1.704937 1 Li s 115 -1.684980 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160885D+00 + MO Center= -2.1D-01, -1.4D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.861059 4 H s 33 2.841427 2 H s + 65 2.803475 5 Li s 123 -2.789428 7 Li s + 32 1.794268 2 H s 52 -1.787918 4 H s + 69 1.439971 5 Li s 127 -1.411769 7 Li s + 97 -0.970004 6 Li pz 135 0.969525 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.167196D+00 + MO Center= -5.6D-01, -1.5D+00, -5.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 1.208698 7 Li dxy 81 1.199759 5 Li dyz + 102 0.729163 6 Li s 142 -0.609678 7 Li dxy + 87 -0.606449 5 Li dyz 139 -0.528890 7 Li dyz + 78 -0.500311 5 Li dxy 107 0.466205 6 Li dxy + 110 0.454828 6 Li dyz 73 -0.359406 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.174924D+00 + MO Center= 5.8D-01, -1.3D+00, 6.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.870736 1 Li s 94 -1.824694 6 Li s + 108 1.785078 6 Li dxz 114 -1.518262 6 Li dxz + 123 1.492745 7 Li s 65 1.391309 5 Li s + 14 -1.334880 1 Li s 102 1.001328 6 Li s + 95 0.728056 6 Li px 97 0.728904 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179200D+00 + MO Center= -7.8D-02, -1.4D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.078073 5 Li dyz 136 -1.055487 7 Li dxy + 110 0.857344 6 Li dyz 107 -0.832756 6 Li dxy + 87 -0.605645 5 Li dyz 142 0.594733 7 Li dxy + 116 -0.539458 6 Li dyz 113 0.520754 6 Li dxy + 139 0.332298 7 Li dyz 78 -0.323833 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191483D+00 + MO Center= -7.7D-01, -1.5D+00, -8.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.657508 5 Li s 123 -2.612298 7 Li s + 69 1.896070 5 Li s 127 -1.876438 7 Li s + 73 -1.743379 5 Li s 131 1.723079 7 Li s + 13 1.212802 1 Li pz 11 -1.195773 1 Li px + 86 -1.020395 5 Li dyy 85 -1.001968 5 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.196566D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345715 1 Li dxy 22 1.338021 1 Li dyz + 25 -0.775512 1 Li dxy 28 -0.770544 1 Li dyz + 14 -0.428283 1 Li s 94 -0.409517 6 Li s + 6 0.371170 1 Li s 102 0.355845 6 Li s + 20 -0.334740 1 Li dxz 27 -0.275351 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205359D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.261352 6 Li s 6 -3.768149 1 Li s + 10 -1.804605 1 Li s 112 -1.776614 6 Li dxx + 117 -1.779461 6 Li dzz 115 -1.691195 6 Li dyy + 27 1.668770 1 Li dyy 65 -1.633142 5 Li s + 26 -1.595217 1 Li dxz 123 -1.587976 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244704D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.420505 1 Li dyz 19 1.407278 1 Li dxy + 28 0.964886 1 Li dyz 25 -0.954331 1 Li dxy + 145 0.382232 7 Li dyz 84 -0.377100 5 Li dxy + 87 0.223013 5 Li dyz 142 -0.217305 7 Li dxy + 67 0.204698 5 Li py 125 -0.204291 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276510D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.928927 5 Li s 131 -1.879832 7 Li s + 17 1.173170 1 Li pz 15 -1.157087 1 Li px + 33 0.958495 2 H s 52 0.902146 4 H s + 53 -0.897699 4 H s 23 0.890882 1 Li dzz + 18 -0.880387 1 Li dxx 32 -0.840017 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.330686D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.077564 5 Li s 123 5.044751 7 Li s + 14 4.155241 1 Li s 6 -3.609888 1 Li s + 94 -2.057528 6 Li s 73 -1.825645 5 Li s + 131 -1.834364 7 Li s 27 1.722966 1 Li dyy + 26 1.509202 1 Li dxz 33 -1.428296 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344239D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.433915 3 H s 148 -6.432758 8 H s + 49 2.798688 3 H pz 156 2.799119 8 H pz + 47 2.782955 3 H px 154 2.783373 8 H px + 14 1.642112 1 Li s 65 1.294950 5 Li s + 123 1.292389 7 Li s 149 -1.036460 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411575D+00 + MO Center= -4.0D-01, -1.4D+00, -4.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.471259 5 Li s 123 5.320263 7 Li s + 94 -3.370885 6 Li s 83 -2.193728 5 Li dxx + 146 -2.135189 7 Li dzz 86 -2.036494 5 Li dyy + 144 -1.981045 7 Li dyy 88 -1.958724 5 Li dzz + 98 -1.932970 6 Li s 141 -1.905764 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.451824D+00 + MO Center= -2.0D-01, -1.4D+00, -1.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.980143 7 Li s 65 9.619497 5 Li s + 141 3.640288 7 Li dxx 146 3.652693 7 Li dzz + 83 -3.518299 5 Li dxx 88 -3.522404 5 Li dzz + 144 3.414704 7 Li dyy 86 -3.290727 5 Li dyy + 135 2.111351 7 Li dxx 82 -2.042143 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.507885D+00 + MO Center= -4.8D-01, -1.5D+00, -5.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.072517 5 Li s 123 11.842033 7 Li s + 6 7.551955 1 Li s 94 6.492136 6 Li s + 88 -4.919119 5 Li dzz 141 -4.824175 7 Li dxx + 33 4.739237 2 H s 53 4.748077 4 H s + 83 -4.163032 5 Li dxx 86 -4.150328 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535584D+00 + MO Center= 5.1D-01, -1.3D+00, 4.8D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.194930 6 Li s 112 -6.947411 6 Li dxx + 117 -6.942050 6 Li dzz 115 -6.245429 6 Li dyy + 6 6.114627 1 Li s 65 -5.980052 5 Li s + 123 -5.850979 7 Li s 109 -3.652480 6 Li dyy + 90 -3.400042 6 Li s 106 -3.019187 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542715D+00 + MO Center= -4.6D-01, -1.5D+00, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -12.510558 7 Li s 65 12.416088 5 Li s + 141 4.590321 7 Li dxx 88 -4.562739 5 Li dzz + 146 4.244431 7 Li dzz 83 -4.202542 5 Li dxx + 144 3.994320 7 Li dyy 86 -3.965038 5 Li dyy + 138 2.380700 7 Li dyy 80 -2.359297 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631286D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.327517 1 Li s 24 -7.757518 1 Li dxx + 29 -7.770110 1 Li dzz 94 -7.705262 6 Li s + 27 -6.467756 1 Li dyy 21 -3.977513 1 Li dyy + 2 -3.657812 1 Li s 112 3.524781 6 Li dxx + 117 3.516842 6 Li dzz 18 -3.247714 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.249492D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.006125 6 Li s 148 -1.433936 8 H s + 41 -1.424965 3 H s 73 -1.407257 5 Li s + 131 -1.410719 7 Li s 53 1.179833 4 H s + 33 1.173268 2 H s 40 1.120404 3 H s + 147 1.125153 8 H s 42 1.042594 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368347D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.712330 3 H s 148 -3.703497 8 H s + 102 2.098803 6 Li s 42 -1.973248 3 H s + 149 1.972631 8 H s 14 -1.654551 1 Li s + 150 -1.368621 8 H s 43 1.335013 3 H s + 40 -1.100652 3 H s 147 1.095476 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430932D+00 + MO Center= 5.1D-02, -1.4D+00, -8.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.087725 4 H s 32 4.838757 2 H s + 51 -2.277124 4 H s 31 -2.161630 2 H s + 68 -1.687921 5 Li pz 124 -1.599554 7 Li px + 53 1.409479 4 H s 33 1.368146 2 H s + 97 1.342445 6 Li pz 117 -1.303007 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.447211D+00 + MO Center= -5.8D-02, -1.4D+00, 5.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.076890 2 H s 52 -4.783058 4 H s + 31 -2.228686 2 H s 51 2.104485 4 H s + 95 1.678009 6 Li px 97 -1.625158 6 Li pz + 124 -1.498315 7 Li px 33 1.464355 2 H s + 68 1.410073 5 Li pz 53 -1.329070 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.237609D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.961576 6 Li s 41 -0.561499 3 H s + 148 -0.548805 8 H s 46 -0.517577 3 H pz + 153 0.519431 8 H pz 44 -0.514674 3 H px + 151 0.516493 8 H px 98 -0.438456 6 Li s + 131 -0.430413 7 Li s 73 -0.427184 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543719D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.754390 7 Li s 73 0.744236 5 Li s + 44 0.593587 3 H px 46 -0.590788 3 H pz + 151 0.589430 8 H px 153 -0.586586 8 H pz + 47 -0.285505 3 H px 49 0.284169 3 H pz + 154 -0.282185 8 H px 156 0.280799 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564106D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.397904 6 Li s 33 -1.140076 2 H s + 53 -1.140930 4 H s 45 -0.827006 3 H py + 152 -0.830667 8 H py 48 0.407452 3 H py + 155 0.407015 8 H py 99 -0.342984 6 Li px + 14 0.339266 1 Li s 101 -0.338088 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698090D+00 + MO Center= -4.0D-03, -1.4D+00, -1.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877746 2 H py 55 -0.876699 4 H py + 38 -0.552482 2 H py 58 0.551365 4 H py + 116 0.132722 6 Li dyz 113 -0.129516 6 Li dxy + 142 0.103548 7 Li dxy 87 -0.102735 5 Li dyz + 28 0.075782 1 Li dyz 34 -0.074999 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.722589D+00 + MO Center= -2.1D-03, -1.4D+00, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880449 2 H py 55 0.880742 4 H py + 38 -0.570179 2 H py 58 -0.569869 4 H py + 96 0.147945 6 Li py 87 0.134619 5 Li dyz + 142 0.134740 7 Li dxy 98 -0.133154 6 Li s + 53 0.130153 4 H s 116 -0.104157 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.825919D+00 + MO Center= -1.2D-02, -1.4D+00, -8.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.503351 1 Li s 54 -0.847464 4 H px + 36 -0.814277 2 H pz 57 0.637215 4 H px + 10 -0.610236 1 Li s 39 0.612417 2 H pz + 7 0.592680 1 Li px 9 0.560165 1 Li pz + 52 -0.526636 4 H s 32 -0.487712 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.837777D+00 + MO Center= -4.5D-02, -1.4D+00, 9.8D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.927938 5 Li s 131 0.927490 7 Li s + 36 0.912371 2 H pz 54 -0.887619 4 H px + 32 0.710829 2 H s 52 -0.707471 4 H s + 39 -0.693594 2 H pz 57 0.674296 4 H px + 9 -0.642535 1 Li pz 7 0.615369 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.849009D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.645537 8 H px 44 0.641810 3 H px + 153 0.642681 8 H pz 46 -0.638955 3 H pz + 47 -0.466624 3 H px 154 0.468235 8 H px + 49 0.464540 3 H pz 156 -0.466173 8 H pz + 73 0.076882 5 Li s 131 -0.072646 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849749D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901624 3 H py 152 -0.896810 8 H py + 48 -0.655987 3 H py 155 0.651715 8 H py + 102 0.212022 6 Li s 73 -0.147402 5 Li s + 131 -0.146979 7 Li s 151 0.093750 8 H px + 44 -0.090827 3 H px 52 -0.089826 4 H s + + Vector 150 Occ=0.000000D+00 E= 3.995360D+00 + MO Center= 1.6D-01, -1.4D+00, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.307061 5 Li s 123 -1.072840 7 Li s + 56 -0.989578 4 H pz 59 0.900532 4 H pz + 34 0.839683 2 H px 37 -0.765621 2 H px + 131 0.450033 7 Li s 73 -0.441480 5 Li s + 86 -0.393238 5 Li dyy 144 0.321557 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003949D+00 + MO Center= -1.4D-01, -1.4D+00, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.865402 6 Li s 123 -1.388895 7 Li s + 65 -1.170295 5 Li s 34 0.893479 2 H px + 37 -0.819533 2 H px 115 -0.789767 6 Li dyy + 56 0.731580 4 H pz 59 -0.670373 4 H pz + 117 -0.613760 6 Li dzz 6 0.588343 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.316590D+00 + MO Center= -2.3D-01, -1.4D+00, -2.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124543 6 Li s 123 2.954107 7 Li s + 65 2.931772 5 Li s 6 -1.557665 1 Li s + 33 -0.966983 2 H s 53 -0.959490 4 H s + 89 -0.930099 6 Li s 118 -0.855780 7 Li s + 60 -0.848187 5 Li s 90 0.742422 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338040D+00 + MO Center= -7.1D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.326066 5 Li s 123 -3.328874 7 Li s + 60 -1.138431 5 Li s 118 1.140510 7 Li s + 61 0.908050 5 Li s 119 -0.910284 7 Li s + 73 0.856656 5 Li s 131 -0.855164 7 Li s + 83 -0.832708 5 Li dxx 86 -0.832116 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371900D+00 + MO Center= -7.9D-01, -1.5D+00, -8.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.288738 1 Li s 65 1.646883 5 Li s + 123 1.602224 7 Li s 1 -1.233921 1 Li s + 102 -1.040097 6 Li s 2 1.020295 1 Li s + 98 0.857464 6 Li s 27 -0.821135 1 Li dyy + 24 -0.768934 1 Li dxx 29 -0.767864 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.428030D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.649950 1 Li s 94 2.641580 6 Li s + 89 -1.194769 6 Li s 90 1.072687 6 Li s + 1 -0.862184 1 Li s 106 -0.710399 6 Li dxx + 111 -0.708832 6 Li dzz 27 -0.691336 1 Li dyy + 24 -0.672014 1 Li dxx 102 0.671696 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.039929D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644025 3 H s 148 -1.645700 8 H s + 49 0.934742 3 H pz 47 0.929492 3 H px + 156 0.934030 8 H pz 154 0.928781 8 H px + 46 -0.821329 3 H pz 44 -0.816716 3 H px + 153 -0.820485 8 H pz 151 -0.815874 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781952D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781466D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586975 5 Li s 61 0.436823 5 Li s + 118 0.586957 7 Li s 119 0.436869 7 Li s + 123 0.069224 7 Li s 33 0.055026 2 H s + 131 -0.051166 7 Li s 141 -0.039724 7 Li dxx + 146 -0.034394 7 Li dzz 144 -0.032111 7 Li dyy + 98 -0.029656 6 Li s 32 0.028223 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780611D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781208D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586972 7 Li s 119 0.436775 7 Li s + 60 0.586958 5 Li s 61 0.436857 5 Li s + 65 0.069419 5 Li s 53 0.054384 4 H s + 73 -0.050821 5 Li s 88 -0.039898 5 Li dzz + 83 -0.034337 5 Li dxx 86 -0.032133 5 Li dyy + 98 -0.029337 6 Li s 52 0.028215 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771953D+00 - MO Center= 8.8D-01, -7.5D-01, 8.6D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772164D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434280 6 Li s + 89 0.587385 6 Li s 90 0.434268 6 Li s + 94 0.075118 6 Li s 33 0.048684 2 H s + 53 0.048300 4 H s 112 -0.045690 6 Li dxx + 117 -0.045687 6 Li dzz 115 -0.037650 6 Li dyy + 102 -0.030950 6 Li s 32 0.025857 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751588D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751545D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432845 1 Li s + 1 0.587407 1 Li s 2 0.432859 1 Li s + 6 0.100121 1 Li s 24 -0.049340 1 Li dxx + 29 -0.049514 1 Li dzz 27 -0.041056 1 Li dyy + 14 -0.039453 1 Li s 98 -0.027199 6 Li s + 10 0.025545 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.417153D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366505D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246458 3 H s 148 0.247156 8 H s - 102 0.209679 6 Li s 42 0.199999 3 H s - 40 0.182363 3 H s 147 0.181702 8 H s - 149 0.178095 8 H s + 41 0.247204 3 H s 148 0.247540 8 H s + 42 0.191900 3 H s 40 0.182209 3 H s + 147 0.181876 8 H s 149 0.182616 8 H s + 102 0.148715 6 Li s 73 -0.066985 5 Li s + 131 -0.065351 7 Li s 98 0.058521 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900251D-01 - MO Center= -7.4D-02, -1.3D+00, -1.0D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900864D-01 + MO Center= -5.7D-02, -1.4D+00, -2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.350187 4 H s 32 0.347224 2 H s - 51 0.166178 4 H s 31 0.164809 2 H s - 6 0.162198 1 Li s + 32 0.353385 2 H s 52 0.344621 4 H s + 31 0.167415 2 H s 6 0.163125 1 Li s + 51 0.163698 4 H s 94 0.145330 6 Li s + 30 0.116906 2 H s 50 0.114385 4 H s + 90 -0.084371 6 Li s 123 0.081287 7 Li s - Vector 7 Occ=1.000000D+00 E=-2.629433D-01 - MO Center= -8.8D-02, -1.3D+00, -8.4D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630615D-01 + MO Center= -1.2D-02, -1.4D+00, -6.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.373592 2 H s 52 -0.369029 4 H s - 31 0.186413 2 H s 51 -0.185020 4 H s + 52 -0.373393 4 H s 32 0.367435 2 H s + 51 -0.187466 4 H s 31 0.184281 2 H s + 65 -0.128655 5 Li s 50 -0.125648 4 H s + 123 0.126047 7 Li s 30 0.123427 2 H s + 61 0.058569 5 Li s 119 -0.057654 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580783D-01 - MO Center= -8.7D-03, -1.7D+00, -1.9D+00, r^2= 2.0D+01 + Vector 8 Occ=0.000000D+00 E=-1.580634D-01 + MO Center= -1.2D+00, -1.5D+00, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.523560 5 Li s 65 0.482008 5 Li s - 127 0.386832 7 Li s 123 0.342603 7 Li s - 102 -0.321348 6 Li s 73 0.282636 5 Li s - 53 -0.247522 4 H s 68 -0.211812 5 Li pz - 33 -0.169052 2 H s + 127 0.479092 7 Li s 69 0.444851 5 Li s + 123 0.435069 7 Li s 65 0.401373 5 Li s + 102 -0.313323 6 Li s 33 -0.228495 2 H s + 53 -0.207516 4 H s 131 0.206088 7 Li s + 124 -0.188620 7 Li px 68 -0.173805 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549156D-01 - MO Center= -1.8D+00, -1.7D+00, 6.0D-02, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550635D-01 + MO Center= -6.7D-01, -1.5D+00, -1.1D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.566868 7 Li s 73 -0.486120 5 Li s - 123 0.477698 7 Li s 127 0.473090 7 Li s - 65 -0.343557 5 Li s 69 -0.323331 5 Li s - 33 -0.263694 2 H s 15 0.238098 1 Li px - 124 -0.232151 7 Li px 17 -0.230712 1 Li pz + 73 0.550860 5 Li s 131 -0.538232 7 Li s + 65 0.432417 5 Li s 69 0.420872 5 Li s + 123 -0.400325 7 Li s 127 -0.387076 7 Li s + 17 0.242442 1 Li pz 53 -0.238648 4 H s + 15 -0.234607 1 Li px 33 0.223678 2 H s - Vector 10 Occ=0.000000D+00 E=-1.446545D-01 - MO Center= 1.6D+00, -5.5D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.458992D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.679137 6 Li s 14 -0.549013 1 Li s - 102 0.338614 6 Li s 94 0.319501 6 Li s - 10 -0.202589 1 Li s 6 -0.194944 1 Li s - 99 0.163559 6 Li px 101 0.154670 6 Li pz + 98 0.772071 6 Li s 14 -0.547893 1 Li s + 102 0.375028 6 Li s 94 0.272400 6 Li s + 10 -0.255841 1 Li s 6 -0.176263 1 Li s + 95 0.145417 6 Li px 97 0.145413 6 Li pz + 114 0.130691 6 Li dxz 73 0.122810 5 Li s - Vector 11 Occ=0.000000D+00 E=-1.250124D-01 - MO Center= -1.8D-01, -1.8D+00, -2.8D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.253099D-01 + MO Center= -1.6D-01, -1.6D+00, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.474095 6 Li s 14 -0.429596 1 Li s - 98 -0.367021 6 Li s 100 0.322380 6 Li py - 53 0.246446 4 H s 33 0.233438 2 H s - 71 0.202184 5 Li py 129 0.190479 7 Li py - 10 -0.158323 1 Li s + 100 0.340584 6 Li py 98 -0.300215 6 Li s + 102 0.299347 6 Li s 14 -0.259920 1 Li s + 129 0.202565 7 Li py 71 0.198221 5 Li py + 53 0.167253 4 H s 33 0.160745 2 H s + 12 0.126897 1 Li py 125 0.119210 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.225785D-01 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229597D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.998092 1 Li s 10 0.942504 1 Li s - 131 -0.426359 7 Li s 73 -0.394067 5 Li s - 33 -0.222341 2 H s 53 -0.221588 4 H s - 6 0.183167 1 Li s 70 -0.181274 5 Li px - 130 -0.176826 7 Li pz + 14 1.144517 1 Li s 10 0.909075 1 Li s + 73 -0.450570 5 Li s 131 -0.434786 7 Li s + 53 -0.283401 4 H s 33 -0.279821 2 H s + 6 0.211478 1 Li s 70 -0.179160 5 Li px + 130 -0.179838 7 Li pz 102 -0.150650 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.081702D-01 - MO Center= 1.4D-01, -1.1D+00, 9.2D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081286D-01 + MO Center= 1.7D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.605768 4 H s 33 0.576093 2 H s - 101 -0.461155 6 Li pz 99 0.451702 6 Li px - 73 -0.341022 5 Li s 131 0.331231 7 Li s - 70 0.313485 5 Li px 130 -0.307930 7 Li pz - 105 -0.194051 6 Li pz 103 0.190299 6 Li px + 33 0.586385 2 H s 53 -0.583282 4 H s + 101 -0.452311 6 Li pz 99 0.447210 6 Li px + 70 0.328449 5 Li px 130 -0.325967 7 Li pz + 131 0.304617 7 Li s 73 -0.303036 5 Li s + 105 -0.157040 6 Li pz 103 0.151759 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036538D-01 - MO Center= -7.1D-01, -1.6D+00, -7.4D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037661D-01 + MO Center= -7.1D-01, -1.5D+00, -7.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.469908 5 Li py 129 -0.462443 7 Li py - 131 -0.253321 7 Li s 73 0.245043 5 Li s - 67 0.182346 5 Li py 125 -0.181977 7 Li py + 71 0.500156 5 Li py 129 -0.500807 7 Li py + 131 -0.430723 7 Li s 73 0.421953 5 Li s + 67 0.192756 5 Li py 125 -0.193688 7 Li py + 17 0.155333 1 Li pz 15 -0.153874 1 Li px + 63 0.090563 5 Li py 121 -0.090452 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.945467D-02 - MO Center= 1.3D-01, -7.4D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.987335D-02 + MO Center= 3.4D-01, -1.0D+00, 3.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.153352 6 Li s 33 -1.424936 2 H s - 53 -1.400136 4 H s 14 -0.792827 1 Li s - 98 0.722901 6 Li s 100 -0.667951 6 Li py - 43 0.618650 3 H s 150 -0.548053 8 H s - 69 0.544485 5 Li s 127 0.526402 7 Li s + 33 0.971835 2 H s 53 0.965279 4 H s + 100 0.867046 6 Li py 43 -0.660186 3 H s + 150 0.579399 8 H s 98 -0.523230 6 Li s + 14 -0.484755 1 Li s 12 -0.369437 1 Li py + 127 -0.367548 7 Li s 69 -0.363332 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.545128D-02 - MO Center= 4.5D-01, -8.8D-01, 4.8D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.727295D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.611272 1 Li s 102 -1.231066 6 Li s - 100 -0.952491 6 Li py 98 0.899336 6 Li s - 12 0.400667 1 Li py 73 -0.357393 5 Li s - 104 -0.346055 6 Li py 131 -0.339266 7 Li s - 10 -0.291998 1 Li s 72 -0.292989 5 Li pz + 102 2.751460 6 Li s 14 -1.862202 1 Li s + 33 -0.926674 2 H s 53 -0.928944 4 H s + 103 -0.539608 6 Li px 105 -0.530077 6 Li pz + 69 0.498016 5 Li s 127 0.500118 7 Li s + 128 0.478636 7 Li px 72 0.474926 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.683379D-02 - MO Center= 3.6D-01, -8.4D-01, 4.0D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645212D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.056314 7 Li s 73 -1.685113 5 Li s - 14 -1.549124 1 Li s 53 1.520260 4 H s - 17 -1.333071 1 Li pz 33 -1.250698 2 H s - 15 0.918971 1 Li px 101 0.914843 6 Li pz - 134 -0.720106 7 Li pz 99 -0.680939 6 Li px + 131 -2.955414 7 Li s 73 2.873363 5 Li s + 53 -1.479533 4 H s 33 1.462626 2 H s + 17 1.233761 1 Li pz 15 -1.189051 1 Li px + 101 -0.823050 6 Li pz 99 0.805331 6 Li px + 134 0.690467 7 Li pz 69 0.682326 5 Li s - Vector 18 Occ=0.000000D+00 E=-7.644229D-02 - MO Center= 2.5D-01, 5.0D-02, 9.8D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.437945D-02 + MO Center= -4.3D-01, -5.6D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.868500 1 Li s 73 -3.012249 5 Li s - 131 -1.906145 7 Li s 43 1.058060 3 H s - 15 1.040335 1 Li px 150 -1.011969 8 H s - 33 -0.929017 2 H s 102 -0.716344 6 Li s - 76 -0.626600 5 Li pz 99 -0.613467 6 Li px + 14 8.161126 1 Li s 73 -3.059127 5 Li s + 131 -2.984915 7 Li s 102 -1.541548 6 Li s + 15 1.196715 1 Li px 17 1.153067 1 Li pz + 33 -0.873885 2 H s 53 -0.844214 4 H s + 76 -0.709576 5 Li pz 43 0.689424 3 H s - Vector 19 Occ=0.000000D+00 E=-7.125704D-02 - MO Center= 5.6D-02, 5.2D-01, 1.2D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.173146D-02 + MO Center= 8.4D-02, 1.5D-02, 8.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.321260 6 Li s 73 -1.749265 5 Li s - 131 -1.742620 7 Li s 14 0.874196 1 Li s - 150 0.654919 8 H s 12 -0.651061 1 Li py - 103 -0.530255 6 Li px 76 -0.524275 5 Li pz - 132 -0.521691 7 Li px 105 -0.505269 6 Li pz + 102 4.994972 6 Li s 73 -1.558679 5 Li s + 131 -1.505424 7 Li s 14 -1.388889 1 Li s + 12 -0.878815 1 Li py 150 0.848857 8 H s + 43 -0.809804 3 H s 103 -0.784581 6 Li px + 105 -0.768099 6 Li pz 16 -0.604976 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.707840D-02 - MO Center= 8.4D-01, -3.7D-01, 8.4D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.505183D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.477541 6 Li s 131 -0.996086 7 Li s - 73 -0.980470 5 Li s 12 0.926577 1 Li py - 150 0.752516 8 H s 98 -0.723152 6 Li s - 43 -0.580349 3 H s 16 0.520557 1 Li py - 129 -0.482638 7 Li py 71 -0.473457 5 Li py + 102 6.236336 6 Li s 14 -4.110202 1 Li s + 150 0.882403 8 H s 12 0.766318 1 Li py + 43 -0.755406 3 H s 73 -0.696815 5 Li s + 103 -0.666677 6 Li px 105 -0.659055 6 Li pz + 131 -0.622614 7 Li s 17 -0.616804 1 Li pz - Vector 21 Occ=0.000000D+00 E=-6.028924D-02 - MO Center= 1.3D-01, -1.7D+00, 7.2D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.096646D-02 + MO Center= -9.5D-02, -7.7D-01, -9.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.922921 1 Li s 102 -2.352114 6 Li s - 98 1.687594 6 Li s 33 -1.668590 2 H s - 53 -1.641103 4 H s 43 -1.124006 3 H s - 150 0.854553 8 H s 103 0.643665 6 Li px - 105 0.635074 6 Li pz 17 0.566338 1 Li pz + 102 3.561008 6 Li s 98 2.839806 6 Li s + 14 -2.134006 1 Li s 33 -1.938381 2 H s + 53 -1.923173 4 H s 43 -1.109064 3 H s + 99 -0.901047 6 Li px 101 -0.900632 6 Li pz + 73 -0.783476 5 Li s 150 0.761965 8 H s - Vector 22 Occ=0.000000D+00 E=-5.595156D-02 - MO Center= 5.8D-01, -8.6D-01, 1.2D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.607812D-02 + MO Center= 4.3D-01, -9.5D-01, 5.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.720902 5 Li s 131 -7.678518 7 Li s - 105 1.790186 6 Li pz 103 -1.707634 6 Li px - 76 1.588139 5 Li pz 132 -1.590546 7 Li px - 127 -1.534695 7 Li s 17 1.459263 1 Li pz - 69 1.462268 5 Li s 15 -1.413818 1 Li px + 131 -8.726519 7 Li s 73 8.591630 5 Li s + 17 1.890839 1 Li pz 15 -1.845183 1 Li px + 132 -1.783060 7 Li px 76 1.765516 5 Li pz + 105 1.730854 6 Li pz 103 -1.722064 6 Li px + 69 1.511591 5 Li s 127 -1.510393 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.426163D-02 - MO Center= -1.4D+00, -1.8D+00, -1.6D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.383443D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.747149 7 Li s 102 -1.458977 6 Li s - 14 -1.378207 1 Li s 73 1.088621 5 Li s - 17 -0.658237 1 Li pz 69 -0.572385 5 Li s - 53 0.370457 4 H s 10 0.362093 1 Li s - 123 -0.354420 7 Li s 33 0.350057 2 H s + 102 4.590679 6 Li s 73 -2.742550 5 Li s + 131 -2.371686 7 Li s 10 -0.954748 1 Li s + 105 -0.863661 6 Li pz 103 -0.818689 6 Li px + 98 0.706137 6 Li s 150 0.519489 8 H s + 14 -0.496805 1 Li s 43 -0.488881 3 H s - Vector 24 Occ=0.000000D+00 E=-4.961784D-02 - MO Center= -8.3D-01, -1.7D+00, -1.4D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.022483D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.479250 7 Li s 73 9.211942 5 Li s - 17 3.008428 1 Li pz 15 -2.621485 1 Li px - 132 -2.186927 7 Li px 76 2.132496 5 Li pz - 69 1.844153 5 Li s 74 -1.639729 5 Li px - 127 -1.633200 7 Li s 105 1.541310 6 Li pz + 102 13.484583 6 Li s 14 -9.412238 1 Li s + 98 3.197365 6 Li s 103 -2.669797 6 Li px + 105 -2.661545 6 Li pz 10 -2.452692 1 Li s + 73 -2.257280 5 Li s 150 2.124367 8 H s + 43 -2.105908 3 H s 17 -1.770852 1 Li pz - Vector 25 Occ=0.000000D+00 E=-4.929915D-02 - MO Center= -8.2D-01, -9.5D-01, -1.1D-01, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-4.873606D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.261538 1 Li s 73 -2.518142 5 Li s - 102 -1.903247 6 Li s 150 1.757925 8 H s - 43 -1.677293 3 H s 10 -1.539181 1 Li s - 131 1.455024 7 Li s 15 1.197541 1 Li px - 127 0.843547 7 Li s 76 -0.699107 5 Li pz + 131 -8.192261 7 Li s 73 8.022458 5 Li s + 15 -2.580862 1 Li px 17 2.590884 1 Li pz + 132 -1.914990 7 Li px 76 1.897603 5 Li pz + 127 -1.788124 7 Li s 69 1.776923 5 Li s + 134 1.479585 7 Li pz 74 -1.415454 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.643178D-02 - MO Center= 1.0D-01, -4.3D-01, -5.7D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.753816D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.019362 1 Li s 73 -7.482926 5 Li s - 131 -4.515110 7 Li s 10 2.704802 1 Li s - 102 -2.528311 6 Li s 150 1.879878 8 H s - 15 1.814405 1 Li px 43 -1.737594 3 H s - 74 1.734201 5 Li px 76 -1.395297 5 Li pz + 14 4.336407 1 Li s 131 -3.129224 7 Li s + 10 2.852731 1 Li s 73 -2.852518 5 Li s + 98 1.244343 6 Li s 134 1.128738 7 Li pz + 33 -1.113507 2 H s 53 -1.106073 4 H s + 74 1.081957 5 Li px 102 0.991459 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.597784D-02 - MO Center= 1.2D-01, -1.3D+00, 7.8D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462510D-02 + MO Center= 5.8D-01, -1.2D+00, 4.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.665399 7 Li s 73 18.290449 5 Li s - 17 6.617710 1 Li pz 15 -6.340630 1 Li px - 134 3.277190 7 Li pz 74 -2.892912 5 Li px - 132 -2.685952 7 Li px 76 2.510924 5 Li pz - 103 -2.513691 6 Li px 105 2.503135 6 Li pz + 73 20.386619 5 Li s 131 -20.464160 7 Li s + 17 7.100602 1 Li pz 15 -6.972185 1 Li px + 134 3.499956 7 Li pz 74 -3.460673 5 Li px + 76 2.801484 5 Li pz 132 -2.762176 7 Li px + 105 2.537631 6 Li pz 103 -2.512337 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.313151D-02 - MO Center= -7.1D-01, -1.2D+00, -8.9D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.278493D-02 + MO Center= -7.2D-01, -1.5D+00, -6.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.324169 7 Li s 73 6.887787 5 Li s - 17 2.976324 1 Li pz 15 -2.743131 1 Li px - 134 1.668314 7 Li pz 74 -1.599726 5 Li px - 75 0.953582 5 Li py 14 0.946430 1 Li s - 133 -0.905807 7 Li py 132 -0.675541 7 Li px + 131 -2.811611 7 Li s 73 2.736002 5 Li s + 15 -1.419672 1 Li px 17 1.372287 1 Li pz + 133 -1.114483 7 Li py 75 1.088261 5 Li py + 134 0.732229 7 Li pz 74 -0.723952 5 Li px + 33 -0.411807 2 H s 53 0.404198 4 H s - Vector 29 Occ=0.000000D+00 E=-4.087317D-02 - MO Center= -8.0D-02, 1.5D-01, -1.7D-02, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.835293D-02 + MO Center= 4.5D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 42.417576 1 Li s 102 -33.278342 6 Li s - 103 5.949890 6 Li px 105 5.821107 6 Li pz - 10 5.695060 1 Li s 15 5.126700 1 Li px - 17 5.108653 1 Li pz 131 -4.687987 7 Li s - 73 -4.461537 5 Li s 16 3.655194 1 Li py + 14 40.666983 1 Li s 102 -19.553115 6 Li s + 131 -10.677456 7 Li s 73 -10.280119 5 Li s + 10 5.847868 1 Li s 17 4.640492 1 Li pz + 15 4.469948 1 Li px 103 3.848414 6 Li px + 105 3.788485 6 Li pz 98 -3.640337 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.618444D-02 - MO Center= -7.5D-01, -7.1D-01, -7.6D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.573165D-02 + MO Center= -9.2D-01, -2.4D+00, -9.1D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.779170 1 Li s 131 -9.495189 7 Li s - 73 -8.831916 5 Li s 102 8.486558 6 Li s - 132 -1.923066 7 Li px 10 1.885774 1 Li s - 76 -1.843397 5 Li pz 43 1.593014 3 H s - 69 -1.557596 5 Li s 127 -1.523616 7 Li s + 102 13.790638 6 Li s 73 -5.520180 5 Li s + 131 -5.483079 7 Li s 98 4.227911 6 Li s + 14 -3.165557 1 Li s 17 -1.845491 1 Li pz + 15 -1.822379 1 Li px 104 -1.786451 6 Li py + 33 -1.754517 2 H s 53 -1.755495 4 H s - Vector 31 Occ=0.000000D+00 E=-3.421435D-02 - MO Center= -3.9D-01, -2.2D+00, -3.0D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E=-3.145964D-02 + MO Center= -1.3D+00, -1.1D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.473365 1 Li s 102 -23.743091 6 Li s - 98 -5.520000 6 Li s 17 3.857653 1 Li pz - 104 3.571932 6 Li py 15 3.309731 1 Li px - 103 3.224146 6 Li px 105 3.202433 6 Li pz - 10 2.215358 1 Li s 53 2.180277 4 H s + 14 20.624710 1 Li s 131 -10.181883 7 Li s + 73 -10.063548 5 Li s 76 -3.567926 5 Li pz + 132 -3.542511 7 Li px 17 3.444462 1 Li pz + 15 3.407598 1 Li px 98 -2.736291 6 Li s + 16 1.412598 1 Li py 10 1.165786 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.234500D-02 - MO Center= -9.5D-01, -1.8D+00, -1.0D+00, r^2= 9.1D+01 + Vector 32 Occ=0.000000D+00 E=-2.859627D-02 + MO Center= 3.4D-01, 2.2D-01, 2.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.165620 6 Li s 131 -13.850759 7 Li s - 73 -12.293651 5 Li s 14 8.481854 1 Li s - 132 -4.544969 7 Li px 76 -4.450854 5 Li pz - 105 -2.568533 6 Li pz 103 -2.459446 6 Li px - 98 -1.959953 6 Li s 17 1.547805 1 Li pz + 102 28.798841 6 Li s 14 -17.615477 1 Li s + 131 -5.432140 7 Li s 73 -5.311531 5 Li s + 103 -5.333871 6 Li px 105 -5.241720 6 Li pz + 53 3.793558 4 H s 33 3.751091 2 H s + 15 -3.230577 1 Li px 17 -3.180069 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820383D-02 - MO Center= -7.5D-01, -1.3D+00, -6.1D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.761801D-02 + MO Center= -1.7D+00, -4.5D-01, -1.6D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.526660 1 Li s 102 -6.675799 6 Li s - 16 -3.759765 1 Li py 17 2.551608 1 Li pz - 133 2.475905 7 Li py 75 2.365753 5 Li py - 131 -1.996700 7 Li s 15 1.979041 1 Li px - 103 1.435072 6 Li px 105 1.227863 6 Li pz + 102 25.041852 6 Li s 14 -20.378697 1 Li s + 103 -3.542518 6 Li px 105 -3.491276 6 Li pz + 16 -3.343548 1 Li py 98 3.220110 6 Li s + 131 -3.179117 7 Li s 15 -2.969000 1 Li px + 17 -2.429062 1 Li pz 132 -2.013648 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.747710D-02 - MO Center= 9.3D-01, -8.9D-01, 7.7D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.655295D-02 + MO Center= -3.9D-01, -2.1D+00, -4.3D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.078804 5 Li s 131 -8.254085 7 Li s - 15 -7.042906 1 Li px 17 6.919752 1 Li pz - 105 -4.746702 6 Li pz 103 4.577147 6 Li px - 74 -4.384095 5 Li px 134 4.231016 7 Li pz - 53 1.686697 4 H s 33 -1.579915 2 H s + 98 4.600247 6 Li s 14 -4.046287 1 Li s + 53 -3.673504 4 H s 33 -3.643016 2 H s + 16 3.152891 1 Li py 131 2.550721 7 Li s + 75 -2.240094 5 Li py 133 -2.234741 7 Li py + 73 2.015711 5 Li s 69 1.902829 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.629406D-02 - MO Center= 1.3D+00, -1.2D+00, 6.0D-01, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.567033D-02 + MO Center= 1.3D+00, -1.4D+00, 1.4D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.115587 6 Li s 131 -7.856380 7 Li s - 98 -7.617414 6 Li s 53 4.969411 4 H s - 33 4.671973 2 H s 103 -3.030544 6 Li px - 10 2.949682 1 Li s 69 -2.777439 5 Li s - 127 -2.641492 7 Li s 14 -2.564513 1 Li s + 131 -20.361114 7 Li s 73 19.967187 5 Li s + 17 11.357997 1 Li pz 15 -10.973611 1 Li px + 134 6.097798 7 Li pz 74 -5.900080 5 Li px + 103 3.556337 6 Li px 105 -3.388078 6 Li pz + 33 -2.156806 2 H s 53 2.105898 4 H s - Vector 36 Occ=0.000000D+00 E=-2.561122D-02 - MO Center= -2.0D+00, -2.3D+00, -1.5D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.458395D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.098002 5 Li s 131 -51.281810 7 Li s - 17 20.665355 1 Li pz 15 -20.195925 1 Li px - 134 8.016454 7 Li pz 74 -7.958040 5 Li px - 76 7.846822 5 Li pz 132 -7.720188 7 Li px - 105 3.795717 6 Li pz 103 -3.165403 6 Li px + 131 -49.190848 7 Li s 73 48.622645 5 Li s + 17 19.013757 1 Li pz 15 -18.526535 1 Li px + 76 7.702730 5 Li pz 132 -7.699193 7 Li px + 134 6.956489 7 Li pz 74 -6.661172 5 Li px + 105 4.776830 6 Li pz 103 -4.586161 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.405956D-02 - MO Center= 4.3D-01, -1.3D+00, 3.2D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.200598D-02 + MO Center= 4.7D-01, -1.2D+00, 4.2D-01, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.157659 1 Li s 73 -18.283402 5 Li s - 131 -18.134228 7 Li s 102 -8.734785 6 Li s - 10 -4.740311 1 Li s 74 4.601353 5 Li px - 134 4.615000 7 Li pz 76 -3.440557 5 Li pz - 132 -3.397324 7 Li px 15 3.112109 1 Li px + 14 45.717690 1 Li s 131 -22.701241 7 Li s + 73 -22.452801 5 Li s 134 5.820290 7 Li pz + 74 5.646729 5 Li px 76 -4.545812 5 Li pz + 132 -4.325531 7 Li px 10 -3.836824 1 Li s + 98 2.483040 6 Li s 17 1.906102 1 Li pz - Vector 38 Occ=0.000000D+00 E=-2.200906D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.027254D-02 + MO Center= -2.0D-01, -1.2D+00, -1.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.593265 6 Li s 131 -19.435910 7 Li s - 73 -18.229647 5 Li s 14 12.235677 1 Li s - 134 4.913971 7 Li pz 74 4.644547 5 Li px - 103 -4.335504 6 Li px 105 -4.243992 6 Li pz - 15 -3.700124 1 Li px 132 -3.522631 7 Li px + 102 23.625555 6 Li s 131 -12.931369 7 Li s + 73 -12.558496 5 Li s 10 5.352295 1 Li s + 103 -4.648000 6 Li px 105 -4.568921 6 Li pz + 98 -4.281539 6 Li s 15 -3.895972 1 Li px + 17 -3.696917 1 Li pz 134 3.334446 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.818830D-02 - MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.697185D-02 + MO Center= -8.4D-01, -1.5D+00, -1.0D+00, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -78.906956 7 Li s 73 76.179229 5 Li s - 17 40.614247 1 Li pz 15 -39.931678 1 Li px - 134 15.311949 7 Li pz 74 -14.801188 5 Li px - 76 6.162338 5 Li pz 132 -6.165753 7 Li px - 14 2.909691 1 Li s 133 2.594046 7 Li py + 73 77.673089 5 Li s 131 -76.741312 7 Li s + 17 40.411643 1 Li pz 15 -39.828687 1 Li px + 74 -15.469457 5 Li px 134 15.377969 7 Li pz + 76 6.058491 5 Li pz 132 -5.640888 7 Li px + 105 -1.534144 6 Li pz 103 1.401600 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.100085D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.831296D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.497715 7 Li s 73 24.304895 5 Li s - 17 13.497344 1 Li pz 15 -13.311158 1 Li px - 127 -6.101565 7 Li s 69 5.828369 5 Li s - 13 4.708896 1 Li pz 11 -4.631401 1 Li px - 74 -3.679816 5 Li px 134 3.647663 7 Li pz + 131 -25.644158 7 Li s 73 25.001812 5 Li s + 17 14.278597 1 Li pz 15 -13.871710 1 Li px + 69 5.970499 5 Li s 127 -5.913205 7 Li s + 11 -4.620536 1 Li px 13 4.621416 1 Li pz + 134 4.062661 7 Li pz 74 -3.906194 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.164296D-03 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 5.2D+01 + Vector 41 Occ=0.000000D+00 E=-7.235108D-03 + MO Center= -1.0D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.180368 1 Li s 131 -15.394596 7 Li s - 73 -13.974778 5 Li s 98 6.067522 6 Li s - 10 -4.445105 1 Li s 102 -3.616618 6 Li s - 17 3.225962 1 Li pz 134 3.186607 7 Li pz - 132 -2.982614 7 Li px 74 2.891440 5 Li px + 14 32.268899 1 Li s 73 -16.607954 5 Li s + 131 -14.681897 7 Li s 98 4.577484 6 Li s + 10 -4.034561 1 Li s 15 3.615362 1 Li px + 74 3.248445 5 Li px 76 -3.161094 5 Li pz + 132 -2.975487 7 Li px 134 2.977049 7 Li pz - Vector 42 Occ=0.000000D+00 E=-7.671259D-04 - MO Center= -8.0D-02, -1.9D+00, -1.8D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.187697D-03 + MO Center= -1.0D-01, -2.2D+00, -7.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.302340 1 Li s 73 -2.499415 5 Li s - 131 -2.228210 7 Li s 16 1.310342 1 Li py - 104 0.804449 6 Li py 12 -0.791450 1 Li py - 150 -0.780366 8 H s 100 -0.741479 6 Li py - 98 0.705000 6 Li s 71 -0.667261 5 Li py + 14 5.150145 1 Li s 73 -4.341395 5 Li s + 131 -3.946074 7 Li s 102 3.043371 6 Li s + 10 -1.512622 1 Li s 98 1.373564 6 Li s + 16 1.254266 1 Li py 76 -1.010436 5 Li pz + 132 -0.947551 7 Li px 150 -0.921496 8 H s - Vector 43 Occ=0.000000D+00 E= 8.571348D-03 - MO Center= -8.0D-01, -1.1D+00, -1.0D+00, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.293730D-03 + MO Center= 3.0D-01, 4.7D-01, 3.0D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.604306 1 Li s 102 -8.826093 6 Li s - 10 3.680130 1 Li s 98 2.751877 6 Li s - 33 -2.033273 2 H s 53 -1.991854 4 H s - 131 -1.906557 7 Li s 103 1.672280 6 Li px - 128 -1.494141 7 Li px 72 -1.461290 5 Li pz + 102 20.284641 6 Li s 14 -17.104326 1 Li s + 103 -3.655403 6 Li px 105 -3.620534 6 Li pz + 10 -2.919330 1 Li s 98 -2.313431 6 Li s + 33 2.185116 2 H s 53 2.106604 4 H s + 127 -1.889175 7 Li s 69 -1.800931 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.246583D-02 - MO Center= -6.5D-01, -1.8D+00, -7.8D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.140317D-02 + MO Center= -3.3D-01, -5.2D-01, -2.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.876731 5 Li s 71 -1.408541 5 Li py - 131 -1.388460 7 Li s 129 1.372487 7 Li py - 17 1.075119 1 Li pz 15 -0.984792 1 Li px - 67 0.927842 5 Li py 125 -0.921006 7 Li py - 75 0.846967 5 Li py 133 -0.774542 7 Li py + 102 17.604468 6 Li s 14 -14.460826 1 Li s + 98 3.909257 6 Li s 17 -3.307740 1 Li pz + 103 -3.236552 6 Li px 105 -3.022102 6 Li pz + 69 -2.843211 5 Li s 15 -2.815188 1 Li px + 127 -2.717718 7 Li s 72 -2.402192 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.303736D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.277703D-02 + MO Center= -7.7D-01, -1.1D+00, -7.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.458576 7 Li s 73 15.859154 5 Li s - 15 -12.679669 1 Li px 17 12.382722 1 Li pz - 74 -3.659765 5 Li px 134 3.677927 7 Li pz - 105 -3.586373 6 Li pz 69 3.131427 5 Li s - 127 -3.122055 7 Li s 103 2.886020 6 Li px + 131 -2.197936 7 Li s 73 2.132231 5 Li s + 15 -1.730154 1 Li px 17 1.670349 1 Li pz + 71 1.450200 5 Li py 129 -1.456663 7 Li py + 75 -0.983128 5 Li py 133 0.987243 7 Li py + 67 -0.956992 5 Li py 125 0.955309 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.586976D-02 - MO Center= 3.2D-01, -2.6D-01, 2.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.368175D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.996344 1 Li s 102 -16.547517 6 Li s - 131 -11.791397 7 Li s 73 -11.514047 5 Li s - 17 4.180539 1 Li pz 15 4.091719 1 Li px - 98 -3.679527 6 Li s 103 3.481599 6 Li px - 69 3.388606 5 Li s 105 3.293480 6 Li pz + 131 -16.365396 7 Li s 73 16.256225 5 Li s + 17 12.679471 1 Li pz 15 -12.437360 1 Li px + 134 3.841427 7 Li pz 74 -3.806830 5 Li px + 105 -3.229279 6 Li pz 127 -3.219114 7 Li s + 103 3.198386 6 Li px 69 3.120860 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.866878D-02 - MO Center= 1.9D-01, 1.1D+00, 1.5D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.816751D-02 + MO Center= 3.9D-01, -1.1D+00, 4.1D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.678949 6 Li s 73 -21.331891 5 Li s - 131 -18.775019 7 Li s 14 9.622391 1 Li s - 105 -4.721932 6 Li pz 103 -4.689174 6 Li px - 76 -4.411616 5 Li pz 132 -4.051846 7 Li px - 74 3.143012 5 Li px 134 2.786240 7 Li pz + 14 35.793773 1 Li s 73 -22.800464 5 Li s + 131 -22.903308 7 Li s 102 10.322521 6 Li s + 76 -5.191795 5 Li pz 132 -5.174905 7 Li px + 134 3.423404 7 Li pz 74 3.339090 5 Li px + 10 -3.120875 1 Li s 15 2.322658 1 Li px - Vector 48 Occ=0.000000D+00 E= 2.188713D-02 - MO Center= -8.6D-01, -1.5D+00, -6.9D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.171479D-02 + MO Center= -5.9D-01, -1.1D+00, -6.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.411304 6 Li s 14 -31.297700 1 Li s - 98 -9.267745 6 Li s 10 6.205110 1 Li s - 103 -5.887180 6 Li px 105 -5.502162 6 Li pz - 15 -4.990287 1 Li px 17 -4.794852 1 Li pz - 131 -3.854314 7 Li s 104 -3.182627 6 Li py + 102 42.826041 6 Li s 14 -33.213892 1 Li s + 98 -8.370920 6 Li s 103 -7.085303 6 Li px + 105 -7.035421 6 Li pz 15 -5.821111 1 Li px + 17 -5.705621 1 Li pz 10 5.576465 1 Li s + 73 -5.038271 5 Li s 131 -5.001893 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.709135D-02 - MO Center= 1.3D-01, -1.3D+00, 2.3D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.579630D-02 + MO Center= 1.3D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.889556 6 Li s 73 -8.195773 5 Li s - 131 -6.750949 7 Li s 103 -2.340280 6 Li px - 105 -2.232579 6 Li pz 104 -1.995327 6 Li py - 76 -1.977261 5 Li pz 132 -1.872604 7 Li px - 101 -1.460440 6 Li pz 99 -1.400181 6 Li px + 102 14.643231 6 Li s 131 -5.300059 7 Li s + 73 -4.987175 5 Li s 14 -4.158066 1 Li s + 103 -2.225307 6 Li px 105 -2.153207 6 Li pz + 100 1.736923 6 Li py 98 -1.717524 6 Li s + 104 -1.532360 6 Li py 132 -1.421633 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.958515D-02 - MO Center= -5.6D-01, -1.5D+00, -4.1D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.014227D-02 + MO Center= -5.0D-01, -1.5D+00, -5.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.569468 7 Li s 73 26.390735 5 Li s - 17 10.321797 1 Li pz 15 -9.901819 1 Li px - 127 5.391939 7 Li s 69 -5.239167 5 Li s - 132 -4.299193 7 Li px 76 4.187340 5 Li pz - 134 3.501891 7 Li pz 74 -3.272959 5 Li px + 73 29.971383 5 Li s 131 -29.664551 7 Li s + 17 11.526958 1 Li pz 15 -11.367078 1 Li px + 69 -5.782251 5 Li s 127 5.782748 7 Li s + 76 4.621471 5 Li pz 132 -4.503697 7 Li px + 134 3.903059 7 Li pz 74 -3.880617 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.160124D-02 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.187406D-02 + MO Center= -9.2D-01, -1.6D+00, -8.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -45.481429 7 Li s 73 44.052061 5 Li s - 17 22.039432 1 Li pz 15 -21.640421 1 Li px - 134 8.638283 7 Li pz 74 -8.439122 5 Li px - 127 7.707914 7 Li s 69 -7.632746 5 Li s - 13 -6.458530 1 Li pz 11 6.257071 1 Li px + 73 44.558791 5 Li s 131 -44.375484 7 Li s + 17 22.132974 1 Li pz 15 -21.841188 1 Li px + 134 8.776869 7 Li pz 74 -8.720323 5 Li px + 69 -7.332734 5 Li s 127 7.294861 7 Li s + 13 -6.296062 1 Li pz 11 6.216392 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.108006D-02 - MO Center= -6.7D-01, -1.7D+00, -6.4D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.076472D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.369114 1 Li py 16 -2.089805 1 Li py - 14 1.327623 1 Li s 8 -1.268617 1 Li py - 133 0.903768 7 Li py 75 0.888039 5 Li py - 100 -0.865564 6 Li py 129 -0.850585 7 Li py - 71 -0.824230 5 Li py 73 -0.719002 5 Li s + 102 3.973379 6 Li s 12 -2.492792 1 Li py + 16 2.197478 1 Li py 131 -1.912817 7 Li s + 73 -1.881883 5 Li s 8 1.293627 1 Li py + 75 -0.999969 5 Li py 133 -0.998334 7 Li py + 100 0.967704 6 Li py 71 0.866826 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.418250D-02 - MO Center= -1.7D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.443471D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.974812 1 Li s 131 -14.934716 7 Li s - 73 -13.226973 5 Li s 98 -5.091866 6 Li s - 10 -5.054381 1 Li s 134 3.694006 7 Li pz - 33 3.570026 2 H s 53 3.569601 4 H s - 74 3.358251 5 Li px 127 2.751221 7 Li s + 14 27.523183 1 Li s 73 -15.510725 5 Li s + 131 -15.045721 7 Li s 10 -5.081922 1 Li s + 98 -5.008207 6 Li s 33 3.793796 2 H s + 74 3.753883 5 Li px 53 3.705777 4 H s + 134 3.701993 7 Li pz 102 3.624347 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.320027D-02 - MO Center= -2.8D-01, -1.5D+00, -1.3D-01, r^2= 1.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.336947D-02 + MO Center= -2.3D-01, -1.4D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.433603 2 H s 73 3.882755 5 Li s - 98 -2.355884 6 Li s 127 -2.140730 7 Li s - 14 -2.089896 1 Li s 10 1.852041 1 Li s - 17 1.287331 1 Li pz 15 -1.212914 1 Li px - 102 -1.016492 6 Li s 99 0.772639 6 Li px + 33 -1.658661 2 H s 14 1.630580 1 Li s + 98 1.239481 6 Li s 131 -1.183241 7 Li s + 53 -1.145272 4 H s 10 -1.051209 1 Li s + 127 1.038660 7 Li s 87 -0.790506 5 Li dyz + 142 0.793232 7 Li dxy 116 0.599319 6 Li dyz - Vector 55 Occ=0.000000D+00 E= 5.694384D-02 - MO Center= 2.5D-01, -1.1D+00, -2.8D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.649068D-02 + MO Center= -4.9D-02, -1.3D+00, -3.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 9.825031 4 H s 98 -9.635679 6 Li s - 10 8.131383 1 Li s 14 -8.070505 1 Li s - 33 7.513009 2 H s 131 6.561798 7 Li s - 69 -5.224599 5 Li s 73 4.499582 5 Li s - 127 -3.802484 7 Li s 101 2.713523 6 Li pz + 14 10.507906 1 Li s 98 9.176339 6 Li s + 33 -8.836538 2 H s 53 -8.670295 4 H s + 10 -8.079241 1 Li s 127 4.997783 7 Li s + 69 4.956537 5 Li s 73 -4.639751 5 Li s + 131 -4.136111 7 Li s 99 -2.493469 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.014978D-02 - MO Center= -5.1D-01, -1.3D+00, -2.9D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.047019D-02 + MO Center= -3.0D-01, -1.4D+00, -3.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.779762 2 H s 73 11.271775 5 Li s - 131 -11.190100 7 Li s 53 -10.905813 4 H s - 15 -6.836780 1 Li px 17 6.841147 1 Li pz - 127 -6.614403 7 Li s 69 6.037177 5 Li s - 128 -2.514686 7 Li px 72 2.379406 5 Li pz + 73 12.187549 5 Li s 131 -12.113642 7 Li s + 33 11.551777 2 H s 53 -11.538463 4 H s + 17 7.356070 1 Li pz 15 -7.221569 1 Li px + 69 6.473474 5 Li s 127 -6.374557 7 Li s + 72 2.532032 5 Li pz 128 -2.468799 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.063595D-02 - MO Center= -4.4D-01, 8.2D-02, -3.5D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.315671D-02 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.137513 4 H s 33 6.071984 2 H s - 10 -4.173480 1 Li s 14 2.686062 1 Li s - 127 -2.113543 7 Li s 69 -2.025653 5 Li s - 150 -2.030323 8 H s 43 1.988424 3 H s - 11 -1.860178 1 Li px 13 -1.806406 1 Li pz + 33 10.078890 2 H s 53 9.838940 4 H s + 102 6.804494 6 Li s 10 -4.760327 1 Li s + 127 -3.402154 7 Li s 69 -3.283861 5 Li s + 131 -3.162140 7 Li s 73 -3.083870 5 Li s + 98 -2.743178 6 Li s 11 -2.259003 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.636295D-02 - MO Center= 1.8D-01, 3.4D-01, 1.2D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.830035D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.863771 6 Li s 33 8.411862 2 H s - 53 7.840968 4 H s 73 -4.085480 5 Li s - 98 -4.075252 6 Li s 131 -3.072315 7 Li s - 127 -2.944864 7 Li s 69 -2.425833 5 Li s - 43 -2.347237 3 H s 10 -2.230925 1 Li s + 102 5.456089 6 Li s 14 -3.092810 1 Li s + 150 -2.569502 8 H s 33 -2.315999 2 H s + 43 2.309482 3 H s 98 2.182042 6 Li s + 149 1.806421 8 H s 42 -1.730201 3 H s + 53 -1.598938 4 H s 73 -1.223064 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.414109D-02 - MO Center= -5.4D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.421118D-02 + MO Center= -5.0D-01, -1.4D+00, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.161026 4 H s 33 6.879277 2 H s - 131 -5.832289 7 Li s 73 5.345636 5 Li s - 17 2.792258 1 Li pz 15 -2.727160 1 Li px - 68 1.562456 5 Li pz 65 1.535383 5 Li s - 97 -1.511647 6 Li pz 124 -1.497839 7 Li px + 53 -7.041029 4 H s 33 6.900149 2 H s + 73 5.682065 5 Li s 131 -5.676655 7 Li s + 15 -2.819729 1 Li px 17 2.771514 1 Li pz + 68 1.543557 5 Li pz 124 -1.540798 7 Li px + 123 -1.507619 7 Li s 65 1.498968 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.184743D-02 - MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.195258D-02 + MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.104893 7 Li s 69 10.039610 5 Li s - 53 -7.743857 4 H s 33 6.946387 2 H s - 13 6.207508 1 Li pz 11 -6.116747 1 Li px - 73 -5.454378 5 Li s 131 5.404808 7 Li s - 130 3.023759 7 Li pz 70 -2.948347 5 Li px + 69 10.197524 5 Li s 127 -10.120339 7 Li s + 53 -7.415628 4 H s 33 7.350747 2 H s + 13 6.241375 1 Li pz 11 -6.206062 1 Li px + 73 -5.602026 5 Li s 131 5.452568 7 Li s + 130 3.048025 7 Li pz 70 -3.027653 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.566855D-02 - MO Center= 4.1D-02, 6.0D-01, 1.2D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.542746D-02 + MO Center= 2.4D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.366227 6 Li s 150 -2.637090 8 H s - 33 -2.359671 2 H s 98 2.282275 6 Li s - 43 2.260949 3 H s 127 1.932082 7 Li s - 131 -1.869175 7 Li s 149 1.578133 8 H s - 10 -1.486141 1 Li s 42 -1.412053 3 H s + 102 8.593377 6 Li s 14 -6.548328 1 Li s + 150 -3.489967 8 H s 43 3.402863 3 H s + 149 1.948239 8 H s 42 -1.936831 3 H s + 98 1.908010 6 Li s 10 -1.647327 1 Li s + 103 -1.249470 6 Li px 131 -1.237155 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.006996D-01 - MO Center= -6.4D-01, -1.6D+00, -8.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.006746D-01 + MO Center= -7.5D-01, -1.5D+00, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.803925 5 Li dxy 145 -0.767188 7 Li dyz - 28 0.388122 1 Li dyz 69 0.385840 5 Li s - 25 -0.366576 1 Li dxy 53 -0.333897 4 H s - 102 -0.330870 6 Li s 127 -0.325231 7 Li s - 86 0.311971 5 Li dyy 85 -0.292810 5 Li dxz + 145 -0.958944 7 Li dyz 84 0.950005 5 Li dxy + 127 0.434398 7 Li s 28 0.410066 1 Li dyz + 25 -0.401271 1 Li dxy 69 -0.396094 5 Li s + 33 -0.370722 2 H s 53 0.300318 4 H s + 116 -0.298673 6 Li dyz 113 0.295669 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.261743D-01 - MO Center= 7.4D-02, -1.2D+00, 2.9D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252722D-01 + MO Center= 1.4D-01, -1.4D+00, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.946836 4 H s 33 -3.893229 2 H s - 10 3.612453 1 Li s 94 1.976448 6 Li s - 102 1.698311 6 Li s 95 -1.474202 6 Li px - 14 -1.453846 1 Li s 97 -1.425805 6 Li pz - 124 1.217031 7 Li px 68 1.190156 5 Li pz + 33 -3.948427 2 H s 53 -3.958225 4 H s + 10 3.864349 1 Li s 14 -2.017462 1 Li s + 94 1.957183 6 Li s 95 -1.551157 6 Li px + 97 -1.536621 6 Li pz 68 1.247185 5 Li pz + 124 1.221569 7 Li px 11 1.071266 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.339293D-01 - MO Center= -2.5D-01, -1.5D+00, -7.5D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.337927D-01 + MO Center= -5.8D-01, -1.5D+00, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.786672 2 H s 53 -3.819454 4 H s - 13 -2.700702 1 Li pz 11 2.480286 1 Li px - 69 -2.198658 5 Li s 127 2.142362 7 Li s - 130 -1.094798 7 Li pz 123 -1.073320 7 Li s - 70 1.066871 5 Li px 65 0.932627 5 Li s + 33 4.321556 2 H s 53 -4.286700 4 H s + 13 -2.657246 1 Li pz 11 2.597698 1 Li px + 127 2.226388 7 Li s 69 -2.200944 5 Li s + 130 -1.128897 7 Li pz 70 1.100674 5 Li px + 123 -1.016503 7 Li s 65 0.999462 5 Li s - Vector 65 Occ=0.000000D+00 E= 1.400780D-01 - MO Center= -1.0D+00, -1.7D+00, -4.7D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403086D-01 + MO Center= -6.9D-01, -1.5D+00, -8.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.149402 4 H s 33 3.664773 2 H s - 10 -2.247469 1 Li s 14 1.406410 1 Li s - 11 -1.158799 1 Li px 98 -1.120933 6 Li s - 127 -1.105577 7 Li s 94 -1.021966 6 Li s - 145 -0.836361 7 Li dyz 102 -0.784580 6 Li s + 33 3.908651 2 H s 53 3.806256 4 H s + 10 -2.212781 1 Li s 94 -1.038666 6 Li s + 98 -1.029334 6 Li s 13 -1.021603 1 Li pz + 102 -0.956934 6 Li s 11 -0.893959 1 Li px + 69 -0.880377 5 Li s 14 0.776235 1 Li s - Vector 66 Occ=0.000000D+00 E= 1.439967D-01 - MO Center= -8.2D-01, -1.6D+00, -7.2D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.432827D-01 + MO Center= -7.2D-01, -1.5D+00, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.012239 6 Li s 73 -1.496543 5 Li s - 131 -1.418876 7 Li s 14 -0.965111 1 Li s - 33 -0.870698 2 H s 53 -0.861950 4 H s - 145 -0.763193 7 Li dyz 84 -0.749090 5 Li dxy - 98 0.726899 6 Li s 103 -0.624009 6 Li px + 102 2.806184 6 Li s 73 -1.245265 5 Li s + 131 -1.234166 7 Li s 84 -1.045828 5 Li dxy + 145 -1.030323 7 Li dyz 103 -0.477983 6 Li px + 105 -0.469449 6 Li pz 142 -0.455588 7 Li dxy + 25 0.453320 1 Li dxy 28 0.441951 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.673266D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668387D-01 + MO Center= -4.1D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.627583 6 Li s 73 -0.978601 5 Li s - 131 -0.955235 7 Li s 87 -0.921679 5 Li dyz - 142 -0.893047 7 Li dxy 145 0.773374 7 Li dyz - 84 0.748839 5 Li dxy 14 -0.563594 1 Li s - 43 -0.437923 3 H s 116 -0.434595 6 Li dyz + 102 1.943801 6 Li s 73 -1.225678 5 Li s + 131 -1.230509 7 Li s 87 -0.991160 5 Li dyz + 142 -0.960571 7 Li dxy 145 0.792704 7 Li dyz + 84 0.769965 5 Li dxy 14 0.665962 1 Li s + 116 -0.524878 6 Li dyz 113 -0.513698 6 Li dxy - Vector 68 Occ=0.000000D+00 E= 1.835599D-01 - MO Center= 2.2D-01, -1.1D+00, 2.9D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.829225D-01 + MO Center= 3.1D-01, -1.3D+00, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.068042 6 Li dxy 116 -1.072059 6 Li dyz - 142 0.698736 7 Li dxy 87 -0.672205 5 Li dyz - 112 -0.308383 6 Li dxx 117 0.278200 6 Li dzz - 144 0.274705 7 Li dyy 85 0.269977 5 Li dxz - 86 -0.265045 5 Li dyy 143 -0.261556 7 Li dxz + 116 -1.144089 6 Li dyz 113 1.134439 6 Li dxy + 142 0.851111 7 Li dxy 87 -0.825437 5 Li dyz + 84 -0.283974 5 Li dxy 145 0.259835 7 Li dyz + 25 -0.245551 1 Li dxy 28 0.239729 1 Li dyz + 129 0.156260 7 Li py 71 -0.149071 5 Li py - Vector 69 Occ=0.000000D+00 E= 1.983958D-01 - MO Center= -2.2D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.980830D-01 + MO Center= -2.3D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.416559 6 Li s 53 -2.415219 4 H s - 33 -2.257465 2 H s 69 -1.568769 5 Li s - 102 -1.489043 6 Li s 127 -1.493724 7 Li s - 99 -1.347902 6 Li px 101 -1.347643 6 Li pz - 14 1.220822 1 Li s 85 1.152137 5 Li dxz + 98 4.926660 6 Li s 33 -3.115690 2 H s + 53 -3.078678 4 H s 14 1.958611 1 Li s + 102 -1.735939 6 Li s 99 -1.494972 6 Li px + 101 -1.472166 6 Li pz 127 -1.366155 7 Li s + 69 -1.339298 5 Li s 85 1.114150 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.139676D-01 - MO Center= -2.2D-01, -1.4D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.135479D-01 + MO Center= -6.7D-02, -1.3D+00, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.508335 4 H s 33 12.316959 2 H s - 98 -9.397048 6 Li s 14 -5.539616 1 Li s - 94 -4.000956 6 Li s 127 -3.434906 7 Li s - 69 -3.374325 5 Li s 6 -2.876539 1 Li s - 65 -2.649626 5 Li s 123 -2.598879 7 Li s + 33 12.502942 2 H s 53 12.060260 4 H s + 98 -9.751501 6 Li s 94 -4.244690 6 Li s + 14 -3.762146 1 Li s 102 3.590960 6 Li s + 127 -3.352237 7 Li s 69 -3.210955 5 Li s + 6 -2.763776 1 Li s 123 -2.697892 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.245055D-01 - MO Center= 3.3D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221236D-01 + MO Center= 2.4D-01, -1.3D+00, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.852741 6 Li s 14 -4.498313 1 Li s - 53 -3.309741 4 H s 33 -3.104958 2 H s - 131 2.252231 7 Li s 73 2.078910 5 Li s - 52 -1.669853 4 H s 32 -1.552799 2 H s - 94 1.259766 6 Li s 101 -1.256154 6 Li pz + 14 5.068076 1 Li s 98 -3.011151 6 Li s + 131 -2.174156 7 Li s 73 -2.098132 5 Li s + 69 1.834862 5 Li s 127 1.754802 7 Li s + 115 1.274120 6 Li dyy 32 1.219377 2 H s + 10 -1.136837 1 Li s 52 1.118908 4 H s - Vector 72 Occ=0.000000D+00 E= 2.346907D-01 - MO Center= -3.2D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348415D-01 + MO Center= -2.6D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.385229 7 Li s 73 6.065260 5 Li s - 17 4.578947 1 Li pz 15 -4.494033 1 Li px - 127 -2.837593 7 Li s 69 2.819218 5 Li s - 53 -2.380613 4 H s 33 2.199752 2 H s - 32 1.567549 2 H s 52 -1.527084 4 H s + 73 6.297312 5 Li s 131 -6.204944 7 Li s + 17 4.598397 1 Li pz 15 -4.527062 1 Li px + 69 2.853462 5 Li s 127 -2.855858 7 Li s + 53 -2.355583 4 H s 33 2.234756 2 H s + 52 -1.578068 4 H s 74 -1.526009 5 Li px - Vector 73 Occ=0.000000D+00 E= 2.455427D-01 - MO Center= -9.4D-01, -1.7D+00, -9.2D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.458991D-01 + MO Center= -9.6D-01, -1.5D+00, -9.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.820159 2 H s 53 -6.617710 4 H s - 131 5.104016 7 Li s 73 -4.952508 5 Li s - 127 -2.845018 7 Li s 69 2.825779 5 Li s - 52 -2.090494 4 H s 17 -2.027673 1 Li pz - 32 1.950484 2 H s 15 1.911384 1 Li px + 53 -6.752753 4 H s 33 6.587319 2 H s + 73 -5.125149 5 Li s 131 5.139607 7 Li s + 69 2.802041 5 Li s 127 -2.786845 7 Li s + 17 -2.044137 1 Li pz 15 2.031259 1 Li px + 32 2.009490 2 H s 52 -1.947697 4 H s - Vector 74 Occ=0.000000D+00 E= 2.539629D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519556D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.582943 6 Li s 14 -1.223384 1 Li s - 25 -1.105342 1 Li dxy 113 -1.099426 6 Li dxy - 116 -1.102359 6 Li dyz 28 -1.051074 1 Li dyz - 26 0.804930 1 Li dxz 27 -0.790113 1 Li dyy - 98 0.788731 6 Li s 115 -0.746568 6 Li dyy + 102 2.107520 6 Li s 25 -1.543328 1 Li dxy + 28 -1.521126 1 Li dyz 113 -1.398467 6 Li dxy + 116 -1.384717 6 Li dyz 73 -0.964073 5 Li s + 131 -0.808652 7 Li s 8 -0.722305 1 Li py + 96 0.637706 6 Li py 105 -0.361576 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.763552D-01 - MO Center= -2.2D-01, -1.2D+00, 1.1D-02, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753866D-01 + MO Center= 8.9D-02, -1.3D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -5.952411 2 H s 14 5.919721 1 Li s - 32 -5.482798 2 H s 94 5.275477 6 Li s - 52 -4.328067 4 H s 53 -4.002460 4 H s - 95 -3.701744 6 Li px 124 3.462087 7 Li px - 102 -3.391002 6 Li s 123 3.282329 7 Li s + 14 7.001230 1 Li s 94 5.384767 6 Li s + 32 -4.804594 2 H s 33 -4.543464 2 H s + 52 -4.517786 4 H s 53 -4.167899 4 H s + 102 -4.156607 6 Li s 95 -3.752975 6 Li px + 97 -3.562730 6 Li pz 124 3.102569 7 Li px - Vector 76 Occ=0.000000D+00 E= 2.780366D-01 - MO Center= -9.3D-01, -1.8D+00, -9.8D-01, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 2.783247D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.941819 4 H s 52 2.057677 4 H s - 33 -1.779105 2 H s 28 -1.224478 1 Li dyz - 97 1.203059 6 Li pz 25 1.178773 1 Li dxy - 68 -1.101865 5 Li pz 69 -1.096609 5 Li s - 32 -1.035084 2 H s 65 -1.038607 5 Li s + 28 -1.608045 1 Li dyz 25 1.583255 1 Li dxy + 145 -1.060260 7 Li dyz 84 1.052668 5 Li dxy + 33 0.837432 2 H s 53 -0.725694 4 H s + 87 -0.684209 5 Li dyz 142 0.660908 7 Li dxy + 32 0.524876 2 H s 52 -0.466008 4 H s - Vector 77 Occ=0.000000D+00 E= 2.807977D-01 - MO Center= -7.1D-01, -1.6D+00, -9.2D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.805938D-01 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -9.164918 4 H s 33 8.619192 2 H s - 52 -5.961094 4 H s 32 5.381886 2 H s - 69 3.366120 5 Li s 97 -3.327899 6 Li pz - 68 3.197670 5 Li pz 95 3.147448 6 Li px - 127 -3.105637 7 Li s 65 2.808686 5 Li s + 53 -9.267970 4 H s 33 9.192653 2 H s + 52 -5.948102 4 H s 32 5.838681 2 H s + 97 -3.499664 6 Li pz 69 3.401715 5 Li s + 127 -3.315904 7 Li s 68 3.244963 5 Li pz + 95 3.216773 6 Li px 124 -3.142992 7 Li px - Vector 78 Occ=0.000000D+00 E= 2.998859D-01 - MO Center= -4.9D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.974261D-01 + MO Center= -4.5D-01, -1.3D+00, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.699776 1 Li s 102 -11.599549 6 Li s - 10 -5.640014 1 Li s 6 -4.797523 1 Li s - 9 -3.856890 1 Li pz 7 -3.644927 1 Li px - 97 -3.074339 6 Li pz 94 2.964823 6 Li s - 33 2.926009 2 H s 95 -2.831375 6 Li px + 14 15.632627 1 Li s 102 -11.555037 6 Li s + 10 -5.625852 1 Li s 6 -4.845617 1 Li s + 7 -3.973202 1 Li px 9 -3.847143 1 Li pz + 53 3.531232 4 H s 33 3.283272 2 H s + 114 2.866894 6 Li dxz 95 -2.851963 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.124253D-01 - MO Center= -5.8D-01, -1.6D+00, -6.6D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.123597D-01 + MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.805878 4 H s 33 6.754208 2 H s - 69 6.036063 5 Li s 127 -6.021525 7 Li s - 73 -5.488578 5 Li s 131 5.208921 7 Li s - 65 3.654730 5 Li s 123 -3.583254 7 Li s - 32 3.381217 2 H s 52 -3.346933 4 H s + 53 -6.813310 4 H s 33 6.757803 2 H s + 69 6.071542 5 Li s 127 -6.020956 7 Li s + 73 -5.267039 5 Li s 131 5.291554 7 Li s + 65 3.649384 5 Li s 123 -3.612422 7 Li s + 52 -3.387663 4 H s 32 3.341248 2 H s - Vector 80 Occ=0.000000D+00 E= 3.314774D-01 - MO Center= -4.1D-01, -7.7D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294676D-01 + MO Center= -4.1D-01, -5.6D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.763877 1 Li s 131 -6.612356 7 Li s - 73 -6.229269 5 Li s 10 -2.702666 1 Li s - 123 2.563772 7 Li s 65 2.427982 5 Li s - 26 2.010915 1 Li dxz 127 1.871793 7 Li s - 69 1.830506 5 Li s 102 1.663259 6 Li s + 14 11.294025 1 Li s 73 -6.571284 5 Li s + 131 -6.481775 7 Li s 10 -2.907509 1 Li s + 65 2.584366 5 Li s 123 2.530605 7 Li s + 26 1.938414 1 Li dxz 69 1.946759 5 Li s + 127 1.886047 7 Li s 68 1.602906 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.618438D-01 - MO Center= -2.3D-01, -6.7D-01, -4.2D-01, r^2= 1.8D+01 + Vector 81 Occ=0.000000D+00 E= 3.582501D-01 + MO Center= 2.0D-01, 1.0D+00, 2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.183125 6 Li s 14 -6.224115 1 Li s - 53 5.926886 4 H s 33 4.378048 2 H s - 98 -2.928859 6 Li s 73 -2.287836 5 Li s - 69 -2.071811 5 Li s 127 -1.946039 7 Li s - 6 1.767603 1 Li s 105 -1.534984 6 Li pz + 102 10.295965 6 Li s 131 -4.895595 7 Li s + 73 -4.046111 5 Li s 33 3.039212 2 H s + 53 2.716377 4 H s 98 -2.673249 6 Li s + 103 -1.777791 6 Li px 105 -1.698792 6 Li pz + 94 -1.614326 6 Li s 95 1.358647 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.622300D-01 - MO Center= -1.4D-01, -5.2D-01, -5.1D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.620754D-01 + MO Center= -3.7D-01, -1.4D+00, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.797989 6 Li s 73 -3.364544 5 Li s - 53 2.182740 4 H s 14 -1.804679 1 Li s - 98 -1.438486 6 Li s 131 -1.285767 7 Li s - 33 1.151868 2 H s 105 -1.139575 6 Li pz - 103 -1.058889 6 Li px 17 -0.847731 1 Li pz + 14 6.319456 1 Li s 33 -4.985465 2 H s + 53 -4.385234 4 H s 73 -2.941521 5 Li s + 127 2.296895 7 Li s 6 -2.260722 1 Li s + 69 2.227394 5 Li s 98 2.053480 6 Li s + 10 -1.925478 1 Li s 131 -1.796478 7 Li s - Vector 83 Occ=0.000000D+00 E= 3.628760D-01 - MO Center= 1.2D-01, 1.1D+00, 4.1D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.641090D-01 + MO Center= -1.5D-02, -1.9D-01, -2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.661548 7 Li s 102 -10.512016 6 Li s - 53 4.350364 4 H s 33 -4.113166 2 H s - 15 3.716747 1 Li px 17 -2.723220 1 Li pz - 52 1.999799 4 H s 95 -1.994764 6 Li px - 103 1.991526 6 Li px 132 1.981892 7 Li px + 73 9.942310 5 Li s 102 -6.532062 6 Li s + 53 -5.070032 4 H s 131 -4.064925 7 Li s + 17 3.441006 1 Li pz 33 3.067738 2 H s + 15 -2.825610 1 Li px 97 -1.963748 6 Li pz + 52 -1.701647 4 H s 32 1.678129 2 H s - Vector 84 Occ=0.000000D+00 E= 3.643354D-01 - MO Center= -2.0D-02, -6.2D-01, -2.3D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.642054D-01 + MO Center= -3.7D-01, -1.0D+00, -9.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.963028 5 Li s 131 -7.631875 7 Li s - 33 7.147494 2 H s 53 -5.611371 4 H s - 102 -5.481036 6 Li s 17 5.110971 1 Li pz - 15 -4.571163 1 Li px 32 2.775719 2 H s - 52 -2.470309 4 H s 97 -2.341763 6 Li pz + 131 13.109729 7 Li s 73 -9.545656 5 Li s + 33 -6.930965 2 H s 53 6.233641 4 H s + 15 5.165126 1 Li px 17 -4.969882 1 Li pz + 102 -3.673065 6 Li s 32 -2.738078 2 H s + 52 2.721651 4 H s 95 -2.467181 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.716153D-01 - MO Center= -6.9D-01, -1.6D+00, -6.4D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716696D-01 + MO Center= -6.1D-01, -1.4D+00, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.579235 1 Li s 10 2.451646 1 Li s - 94 -2.396908 6 Li s 102 -2.266617 6 Li s - 98 -2.028726 6 Li s 33 1.486015 2 H s - 6 1.212745 1 Li s 127 -1.216369 7 Li s - 53 1.086500 4 H s 29 -1.023139 1 Li dzz + 14 3.691737 1 Li s 94 -2.548297 6 Li s + 10 2.328224 1 Li s 98 -2.247928 6 Li s + 53 1.555816 4 H s 73 -1.378098 5 Li s + 33 1.308453 2 H s 6 1.153194 1 Li s + 69 -1.128362 5 Li s 127 -1.087182 7 Li s - Vector 86 Occ=0.000000D+00 E= 3.733165D-01 - MO Center= -9.3D-01, -1.6D+00, -6.2D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731957D-01 + MO Center= -7.3D-01, -1.5D+00, -8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.204198 7 Li py 67 1.124106 5 Li py - 121 0.860801 7 Li py 63 -0.800635 5 Li py - 129 0.737464 7 Li py 71 -0.682754 5 Li py - 28 0.534568 1 Li dyz 25 -0.529401 1 Li dxy - 126 0.325667 7 Li pz 68 -0.311468 5 Li pz + 67 1.246595 5 Li py 125 -1.228287 7 Li py + 63 -0.891057 5 Li py 121 0.876932 7 Li py + 71 -0.760678 5 Li py 129 0.748620 7 Li py + 28 0.571906 1 Li dyz 25 -0.566403 1 Li dxy + 145 0.292620 7 Li dyz 75 0.290392 5 Li py - Vector 87 Occ=0.000000D+00 E= 3.866170D-01 - MO Center= -1.5D-01, -1.5D+00, -1.1D+00, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862598D-01 + MO Center= -4.6D-01, -1.5D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.479922 6 Li s 33 3.237385 2 H s - 131 2.000675 7 Li s 53 1.971634 4 H s - 94 1.892360 6 Li s 73 1.608351 5 Li s - 112 -1.602404 6 Li dxx 115 -1.561819 6 Li dyy - 117 -1.352042 6 Li dzz 127 -1.172619 7 Li s + 102 4.236819 6 Li s 33 -2.683352 2 H s + 53 -2.471271 4 H s 73 -2.100916 5 Li s + 94 -2.014360 6 Li s 131 -2.014309 7 Li s + 115 1.666287 6 Li dyy 112 1.597287 6 Li dxx + 117 1.548612 6 Li dzz 69 1.217376 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.893306D-01 - MO Center= -4.7D-01, -1.2D+00, 4.4D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.891889D-01 + MO Center= -3.6D-02, -1.4D+00, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.183163 4 H s 33 -2.142955 2 H s - 11 -1.089537 1 Li px 102 -0.872927 6 Li s - 117 -0.823033 6 Li dzz 126 -0.725101 7 Li pz - 31 -0.700183 2 H s 13 0.690727 1 Li pz - 51 0.667306 4 H s 99 -0.655373 6 Li px + 33 2.791471 2 H s 53 -2.765077 4 H s + 11 0.944710 1 Li px 13 -0.870955 1 Li pz + 31 0.709669 2 H s 51 -0.685734 4 H s + 99 0.658007 6 Li px 141 -0.656736 7 Li dxx + 117 0.631546 6 Li dzz 126 0.621162 7 Li pz - Vector 89 Occ=0.000000D+00 E= 3.931143D-01 - MO Center= 6.4D-01, -7.4D-01, 6.5D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922354D-01 + MO Center= 7.2D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.447496 6 Li py 102 -1.122213 6 Li s - 92 -1.113338 6 Li py 100 -1.023246 6 Li py - 73 0.587450 5 Li s 104 0.556566 6 Li py - 131 0.491901 7 Li s 97 -0.484537 6 Li pz - 8 -0.446977 1 Li py 95 -0.449105 6 Li px + 96 1.502003 6 Li py 102 1.322200 6 Li s + 92 -1.138795 6 Li py 100 -1.047290 6 Li py + 104 0.565725 6 Li py 131 -0.557924 7 Li s + 42 0.526196 3 H s 73 -0.517870 5 Li s + 8 -0.503495 1 Li py 43 -0.392104 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126613D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.125558D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.653427 1 Li py 12 -1.229348 1 Li py - 4 -1.190721 1 Li py 16 0.777319 1 Li py - 9 -0.442542 1 Li pz 7 -0.426888 1 Li px - 133 -0.394374 7 Li py 75 -0.389833 5 Li py - 102 0.387209 6 Li s 129 0.371050 7 Li py + 8 1.748924 1 Li py 12 -1.296215 1 Li py + 102 1.284640 6 Li s 4 -1.232654 1 Li py + 33 1.098836 2 H s 53 1.047620 4 H s + 16 0.817689 1 Li py 98 -0.551427 6 Li s + 95 0.495730 6 Li px 97 0.463184 6 Li pz - Vector 91 Occ=0.000000D+00 E= 4.151150D-01 - MO Center= -1.0D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145045D-01 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.954001 4 H s 33 5.591772 2 H s - 98 -3.420253 6 Li s 97 2.757752 6 Li pz - 95 2.598604 6 Li px 68 -2.221377 5 Li pz - 88 -2.148637 5 Li dzz 124 -2.121027 7 Li px - 141 -2.083429 7 Li dxx 117 -2.022292 6 Li dzz + 33 5.716291 2 H s 53 5.612901 4 H s + 98 -3.335267 6 Li s 95 2.811431 6 Li px + 97 2.709871 6 Li pz 68 -2.258400 5 Li pz + 124 -2.268453 7 Li px 88 -2.208695 5 Li dzz + 14 2.197083 1 Li s 141 -2.206633 7 Li dxx - Vector 92 Occ=0.000000D+00 E= 4.254880D-01 - MO Center= -2.7D-01, -1.2D+00, -1.2D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256812D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.753586 2 H s 53 -4.776008 4 H s - 95 3.067826 6 Li px 97 -3.015104 6 Li pz - 32 2.918600 2 H s 52 -2.555737 4 H s - 73 -2.297918 5 Li s 127 -2.285782 7 Li s - 69 2.148708 5 Li s 131 2.067535 7 Li s + 53 -5.341710 4 H s 33 5.225346 2 H s + 97 -3.112340 6 Li pz 95 3.003429 6 Li px + 52 -2.766267 4 H s 32 2.740338 2 H s + 69 2.292009 5 Li s 131 2.284506 7 Li s + 73 -2.252639 5 Li s 127 -2.252373 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.438110D-01 - MO Center= -6.1D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.447415D-01 + MO Center= -6.7D-01, -1.3D+00, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.126348 4 H s 33 5.297515 2 H s - 26 -5.196622 1 Li dxz 98 -4.062422 6 Li s - 68 -3.020928 5 Li pz 124 -2.911215 7 Li px - 52 2.532308 4 H s 88 -2.519764 5 Li dzz - 141 -2.455116 7 Li dxx 7 -2.428109 1 Li px + 33 -5.795929 2 H s 53 -5.816921 4 H s + 26 5.655922 1 Li dxz 98 4.448655 6 Li s + 68 3.048782 5 Li pz 124 2.972594 7 Li px + 88 2.545752 5 Li dzz 146 2.499349 7 Li dzz + 9 2.486273 1 Li pz 83 2.489423 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.592395D-01 - MO Center= 7.5D-01, 3.8D+00, 7.6D-01, r^2= 6.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.618348D-01 + MO Center= 3.4D-01, 2.9D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.330665 1 Li pz 32 1.319334 2 H s - 7 1.249661 1 Li px 52 -1.147718 4 H s - 33 0.908030 2 H s 13 0.826154 1 Li pz - 11 -0.811715 1 Li px 127 -0.656845 7 Li s - 131 -0.617169 7 Li s 73 0.567459 5 Li s + 52 -2.395288 4 H s 32 2.375361 2 H s + 9 -2.212707 1 Li pz 7 2.147325 1 Li px + 69 1.842821 5 Li s 127 -1.842663 7 Li s + 13 1.701734 1 Li pz 11 -1.675980 1 Li px + 33 1.606970 2 H s 53 -1.569632 4 H s - Vector 95 Occ=0.000000D+00 E= 4.698831D-01 - MO Center= -7.8D-01, -1.2D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.712009D-01 + MO Center= -5.1D-01, 3.0D-02, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.108504 7 Li s 73 6.950477 5 Li s - 33 -5.448970 2 H s 127 5.297265 7 Li s - 32 -5.196282 2 H s 69 -5.019067 5 Li s - 52 4.944510 4 H s 53 4.850827 4 H s - 7 -4.106916 1 Li px 9 3.985401 1 Li pz + 73 7.055481 5 Li s 131 -7.036186 7 Li s + 33 -5.060917 2 H s 53 5.023946 4 H s + 69 -4.906688 5 Li s 127 4.879375 7 Li s + 32 -4.653887 2 H s 52 4.674349 4 H s + 9 3.729878 1 Li pz 7 -3.606787 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.876807D-01 - MO Center= -4.3D-01, -5.8D-01, -3.8D-01, r^2= 1.4D+01 + Vector 96 Occ=0.000000D+00 E= 4.913714D-01 + MO Center= -5.9D-01, -1.4D+00, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.452579 1 Li dzz 24 3.303315 1 Li dxx - 9 2.620205 1 Li pz 97 2.621911 6 Li pz - 95 2.222400 6 Li px 7 2.055062 1 Li px - 117 -1.995513 6 Li dzz 6 -1.967093 1 Li s - 102 1.926091 6 Li s 112 -1.853567 6 Li dxx + 24 3.709892 1 Li dxx 29 3.700955 1 Li dzz + 7 2.976861 1 Li px 9 2.872934 1 Li pz + 95 2.757628 6 Li px 97 2.647408 6 Li pz + 102 2.333684 6 Li s 112 -2.278857 6 Li dxx + 117 -2.216333 6 Li dzz 114 -2.096988 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.065357D-01 - MO Center= 5.9D-01, 2.5D+00, 6.2D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.960801D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.434407 6 Li s 33 -4.702684 2 H s - 53 -4.697013 4 H s 94 2.299069 6 Li s - 99 -1.786387 6 Li px 101 -1.741020 6 Li pz - 10 -1.722832 1 Li s 124 1.507985 7 Li px - 68 1.467279 5 Li pz 141 1.381614 7 Li dxx + 98 4.446995 6 Li s 53 -3.340987 4 H s + 33 -3.298712 2 H s 94 1.817769 6 Li s + 14 1.254029 1 Li s 99 -1.234948 6 Li px + 101 -1.213873 6 Li pz 6 1.079625 1 Li s + 102 -1.040925 6 Li s 68 1.021415 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.231696D-01 + MO Center= -3.8D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.646148 5 Li s 131 -3.631653 7 Li s + 124 2.462929 7 Li px 68 -2.434051 5 Li pz + 65 2.394407 5 Li s 88 -2.393886 5 Li dzz + 141 2.394414 7 Li dxx 123 -2.323639 7 Li s + 9 -2.117283 1 Li pz 7 2.080869 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.313538D-01 + MO Center= 3.3D-01, 9.7D-01, 3.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.245309 4 H s 33 7.170021 2 H s + 98 -5.519905 6 Li s 52 4.450219 4 H s + 32 4.390314 2 H s 112 -2.731142 6 Li dxx + 117 -2.731621 6 Li dzz 95 2.562195 6 Li px + 97 2.537864 6 Li pz 42 2.288510 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.356079D-01 + MO Center= 5.0D-01, 2.5D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.956734 6 Li s 33 5.122104 2 H s + 53 5.106581 4 H s 14 -4.224973 1 Li s + 32 3.427938 2 H s 52 3.437457 4 H s + 149 3.122465 8 H s 42 -2.926787 3 H s + 98 -2.882507 6 Li s 150 -2.502976 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.142066D-01 + MO Center= 1.2D-01, -1.4D+00, 4.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.382462 4 H s 32 9.184381 2 H s + 97 -3.771497 6 Li pz 95 3.626252 6 Li px + 33 3.335079 2 H s 53 -3.313883 4 H s + 65 3.318496 5 Li s 123 -3.278563 7 Li s + 68 3.096807 5 Li pz 124 -2.973076 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.322265D-01 + MO Center= 4.3D-03, -1.4D+00, 6.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.518985 2 H s 52 8.205231 4 H s + 94 -5.921905 6 Li s 124 -3.567428 7 Li px + 68 -3.511432 5 Li pz 6 -3.272083 1 Li s + 33 3.196485 2 H s 95 3.102699 6 Li px + 53 3.062239 4 H s 97 2.968917 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615140D-01 + MO Center= -3.2D-02, -1.4D+00, -2.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.826110 2 H py 58 -0.818836 4 H py + 116 -0.433576 6 Li dyz 113 0.417183 6 Li dxy + 32 0.393704 2 H s 142 -0.367779 7 Li dxy + 87 0.354890 5 Li dyz 25 0.283311 1 Li dxy + 28 -0.282803 1 Li dyz 94 -0.187370 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948148D-01 + MO Center= -2.0D-02, -1.4D+00, -4.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.840010 4 H py 38 0.835360 2 H py + 102 0.507278 6 Li s 53 -0.474512 4 H s + 87 -0.459337 5 Li dyz 142 -0.459830 7 Li dxy + 98 0.453085 6 Li s 96 -0.398642 6 Li py + 116 0.372983 6 Li dyz 113 0.364801 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.574095D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.177305 2 H s 52 -3.077198 4 H s + 9 -1.717833 1 Li pz 7 1.680937 1 Li px + 24 1.392355 1 Li dxx 29 -1.383016 1 Li dzz + 95 1.024178 6 Li px 97 -1.002116 6 Li pz + 33 0.939405 2 H s 39 -0.865667 2 H pz + + Vector 106 Occ=0.000000D+00 E= 8.022881D-01 + MO Center= 1.5D-01, -1.4D+00, 1.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.127662 2 H s 53 -1.088117 4 H s + 95 1.044261 6 Li px 97 -1.047902 6 Li pz + 117 1.030011 6 Li dzz 112 -1.023975 6 Li dxx + 32 1.004027 2 H s 52 -0.972214 4 H s + 65 -0.928334 5 Li s 123 0.891882 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.171304D-01 + MO Center= -2.4D-01, -1.2D+00, -2.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.404391 4 H s 32 2.358831 2 H s + 6 -2.170386 1 Li s 33 -1.778493 2 H s + 53 -1.750804 4 H s 102 -1.688917 6 Li s + 98 1.582136 6 Li s 14 1.416543 1 Li s + 7 -1.254813 1 Li px 9 -1.218196 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.310057D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.341848 6 Li s 98 -1.367371 6 Li s + 53 1.173878 4 H s 33 1.148056 2 H s + 131 -0.931944 7 Li s 73 -0.914472 5 Li s + 148 -0.745936 8 H s 41 -0.731699 3 H s + 42 0.671589 3 H s 47 0.643646 3 H px + + Vector 109 Occ=0.000000D+00 E= 8.529412D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848422 3 H px 49 -0.846053 3 H pz + 154 -0.848712 8 H px 156 0.845999 8 H pz + 33 0.301085 2 H s 53 -0.301090 4 H s + 32 0.264132 2 H s 52 -0.263151 4 H s + 97 -0.154938 6 Li pz 73 -0.151917 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.536279D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179704 3 H py 155 -1.181892 8 H py + 102 -0.464957 6 Li s 94 -0.402113 6 Li s + 73 0.339251 5 Li s 131 0.330857 7 Li s + 52 0.286967 4 H s 32 0.271467 2 H s + 14 -0.213029 1 Li s 10 0.165630 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.768449D-01 + MO Center= -1.7D-01, -1.3D+00, -1.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.887854 7 Li s 65 1.864244 5 Li s + 127 1.102813 7 Li s 69 1.077706 5 Li s + 33 -1.023357 2 H s 53 -1.026992 4 H s + 98 -1.009202 6 Li s 115 0.928348 6 Li dyy + 94 -0.922863 6 Li s 144 -0.746062 7 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068158D+00 + MO Center= -6.6D-01, -1.5D+00, -5.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.953183 7 Li dyz 78 0.944089 5 Li dxy + 136 -0.896345 7 Li dxy 81 0.868401 5 Li dyz + 145 0.425888 7 Li dyz 84 -0.419432 5 Li dxy + 142 0.349158 7 Li dxy 87 -0.339430 5 Li dyz + 110 -0.312856 6 Li dyz 107 0.306232 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074081D+00 + MO Center= -6.3D-01, -1.5D+00, -6.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.029647 5 Li dxy 139 1.007948 7 Li dyz + 81 0.840120 5 Li dyz 136 0.831534 7 Li dxy + 102 0.718024 6 Li s 84 -0.479153 5 Li dxy + 145 -0.471461 7 Li dyz 87 -0.337594 5 Li dyz + 142 -0.333698 7 Li dxy 14 -0.323884 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080568D+00 + MO Center= -8.3D-01, -1.5D+00, -6.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.845988 1 Li s 138 -0.668542 7 Li dyy + 80 -0.636233 5 Li dyy 140 0.591546 7 Li dzz + 14 -0.582892 1 Li s 77 0.579579 5 Li dxx + 137 0.523098 7 Li dxz 73 0.494440 5 Li s + 79 0.474488 5 Li dxz 53 0.423301 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.084814D+00 + MO Center= -6.1D-01, -1.5D+00, -8.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.871200 5 Li s 131 -1.878143 7 Li s + 17 0.861742 1 Li pz 15 -0.848343 1 Li px + 33 -0.814334 2 H s 53 0.728832 4 H s + 79 -0.731754 5 Li dxz 137 0.712301 7 Li dxz + 80 0.670493 5 Li dyy 138 -0.641988 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.096073D+00 + MO Center= -5.2D-01, -1.5D+00, -5.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.983253 5 Li dxy 139 -0.974314 7 Li dyz + 81 -0.885137 5 Li dyz 136 0.865069 7 Li dxy + 84 -0.550684 5 Li dxy 145 0.543721 7 Li dyz + 87 0.423157 5 Li dyz 142 -0.408252 7 Li dxy + 110 0.404457 6 Li dyz 107 -0.386161 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.098666D+00 + MO Center= -6.4D-01, -1.5D+00, -5.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 -0.982010 7 Li dxy 81 -0.973537 5 Li dyz + 139 0.924753 7 Li dyz 78 0.899569 5 Li dxy + 145 -0.488510 7 Li dyz 84 -0.475855 5 Li dxy + 87 0.470502 5 Li dyz 142 0.471984 7 Li dxy + 107 0.335766 6 Li dxy 110 0.330847 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.113192D+00 + MO Center= -7.3D-01, -1.5D+00, -7.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.070484 1 Li s 14 -3.791580 1 Li s + 10 2.209374 1 Li s 27 -1.373451 1 Li dyy + 73 1.350331 5 Li s 131 1.354742 7 Li s + 123 -1.248581 7 Li s 65 -1.194847 5 Li s + 79 -1.083456 5 Li dxz 102 1.078016 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121845D+00 + MO Center= 4.2D-01, -1.3D+00, 2.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.516241 6 Li s 53 -2.582411 4 H s + 65 2.447740 5 Li s 33 -2.260511 2 H s + 98 2.208892 6 Li s 123 2.195378 7 Li s + 102 -1.876632 6 Li s 115 -1.339717 6 Li dyy + 52 -1.286554 4 H s 6 -1.101228 1 Li s + + Vector 120 Occ=0.000000D+00 E= 1.125113D+00 + MO Center= -1.5D-01, -1.4D+00, -2.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.770967 2 H s 53 -3.619879 4 H s + 123 -3.562230 7 Li s 65 3.411328 5 Li s + 32 2.329162 2 H s 52 -2.241501 4 H s + 69 1.945263 5 Li s 127 -1.953490 7 Li s + 95 1.334351 6 Li px 97 -1.313080 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.138060D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.313288 6 Li dxy 110 1.281784 6 Li dyz + 113 -0.785636 6 Li dxy 116 -0.766341 6 Li dyz + 102 0.716765 6 Li s 131 -0.435389 7 Li s + 136 0.435003 7 Li dxy 81 0.432650 5 Li dyz + 73 -0.426066 5 Li s 142 -0.315771 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151145D+00 + MO Center= 6.9D-01, -1.3D+00, 6.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.283767 6 Li dyz 107 1.250359 6 Li dxy + 116 0.657101 6 Li dyz 113 -0.645191 6 Li dxy + 81 -0.558848 5 Li dyz 136 0.548992 7 Li dxy + 87 0.399897 5 Li dyz 142 -0.395883 7 Li dxy + 22 0.227288 1 Li dyz 19 -0.185690 1 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.152378D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.377552 1 Li dxy 22 1.350496 1 Li dyz + 25 -0.820414 1 Li dxy 28 -0.804805 1 Li dyz + 14 -0.361215 1 Li s 102 0.354319 6 Li s + 20 -0.250782 1 Li dxz 116 -0.251850 6 Li dyz + 21 0.235528 1 Li dyy 113 -0.233501 6 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.162165D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.867583 5 Li s 131 -1.822358 7 Li s + 69 -1.639316 5 Li s 127 1.624498 7 Li s + 123 1.343004 7 Li s 65 -1.321947 5 Li s + 13 -1.113843 1 Li pz 11 1.085211 1 Li px + 85 1.069972 5 Li dxz 7 1.039245 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.171381D+00 + MO Center= 2.7D-01, -1.3D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.971500 1 Li s 108 1.629592 6 Li dxz + 94 1.599660 6 Li s 14 -1.227245 1 Li s + 114 -1.125935 6 Li dxz 112 -0.915297 6 Li dxx + 117 -0.894581 6 Li dzz 21 -0.881773 1 Li dyy + 24 -0.760674 1 Li dxx 10 -0.748853 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186512D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.871097 6 Li s 6 -4.392828 1 Li s + 14 2.538040 1 Li s 102 -1.807188 6 Li s + 115 -1.783757 6 Li dyy 10 -1.684259 1 Li s + 27 1.647277 1 Li dyy 117 -1.381720 6 Li dzz + 112 -1.367781 6 Li dxx 98 1.294417 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194579D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.417855 1 Li dyz 19 1.391617 1 Li dxy + 28 0.955621 1 Li dyz 25 -0.937105 1 Li dxy + 145 0.369534 7 Li dyz 84 -0.364576 5 Li dxy + 87 0.231963 5 Li dyz 142 -0.227745 7 Li dxy + 67 0.202625 5 Li py 125 -0.203028 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258980D+00 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.982145 5 Li s 131 -1.934649 7 Li s + 17 1.184293 1 Li pz 15 -1.167899 1 Li px + 52 0.951958 4 H s 18 -0.905372 1 Li dxx + 23 0.906529 1 Li dzz 33 0.907581 2 H s + 32 -0.894497 2 H s 53 -0.849948 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304289D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.448744 5 Li s 123 6.384596 7 Li s + 14 4.247666 1 Li s 94 -3.007153 6 Li s + 131 -1.985993 7 Li s 73 -1.973585 5 Li s + 86 -1.817604 5 Li dyy 144 -1.793415 7 Li dyy + 26 1.718732 1 Li dxz 83 -1.656968 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343821D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.534837 3 H s 148 -6.533834 8 H s + 49 2.841782 3 H pz 156 2.843148 8 H pz + 47 2.825806 3 H px 154 2.827162 8 H px + 42 1.044341 3 H s 149 -1.049243 8 H s + 14 1.037949 1 Li s 102 -0.898006 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390473D+00 + MO Center= -4.5D-01, -1.4D+00, -5.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.028050 5 Li s 123 4.868311 7 Li s + 6 2.448086 1 Li s 98 -2.249152 6 Li s + 83 -2.102746 5 Li dxx 146 -2.041385 7 Li dzz + 86 -1.933744 5 Li dyy 88 -1.940128 5 Li dzz + 141 -1.879591 7 Li dxx 144 -1.875226 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.422361D+00 + MO Center= -2.9D-01, -1.4D+00, -1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.636865 7 Li s 65 11.236752 5 Li s + 141 4.314801 7 Li dxx 146 4.215553 7 Li dzz + 88 -4.179443 5 Li dzz 83 -4.064926 5 Li dxx + 144 3.974883 7 Li dyy 86 -3.835842 5 Li dyy + 33 -2.322528 2 H s 135 2.304395 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.471047D+00 + MO Center= -5.7D-01, -1.5D+00, -6.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.215548 5 Li s 123 12.880020 7 Li s + 88 -5.310426 5 Li dzz 141 -5.176441 7 Li dxx + 83 -4.568810 5 Li dxx 86 -4.483515 5 Li dyy + 146 -4.458654 7 Li dzz 144 -4.373735 7 Li dyy + 53 4.068511 4 H s 33 4.039233 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.503625D+00 + MO Center= -3.1D-01, -1.4D+00, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.197712 7 Li s 65 11.073331 5 Li s + 141 4.120503 7 Li dxx 88 -4.080248 5 Li dzz + 146 3.749366 7 Li dzz 83 -3.697831 5 Li dxx + 144 3.583845 7 Li dyy 86 -3.545686 5 Li dyy + 138 2.097911 7 Li dyy 80 -2.071169 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529125D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.214039 6 Li s 6 11.018584 1 Li s + 112 -7.115571 6 Li dxx 117 -7.116897 6 Li dzz + 115 -6.455604 6 Li dyy 29 -3.973298 1 Li dzz + 24 -3.947840 1 Li dxx 27 -3.666720 1 Li dyy + 109 -3.630424 6 Li dyy 90 -3.484230 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585614D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.801171 1 Li s 94 -10.606463 6 Li s + 24 -7.531585 1 Li dxx 29 -7.540215 1 Li dzz + 27 -6.375685 1 Li dyy 112 4.532263 6 Li dxx + 117 4.523165 6 Li dzz 21 -3.783357 1 Li dyy + 115 3.751299 6 Li dyy 2 -3.560853 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.249476D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.003081 6 Li s 148 -1.433142 8 H s + 41 -1.425704 3 H s 73 -1.410340 5 Li s + 131 -1.413556 7 Li s 53 1.175697 4 H s + 33 1.169222 2 H s 40 1.120640 3 H s + 147 1.124940 8 H s 42 1.042739 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368438D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711804 3 H s 148 -3.703456 8 H s + 102 2.105864 6 Li s 42 -1.973559 3 H s + 149 1.973312 8 H s 14 -1.655709 1 Li s + 150 -1.369696 8 H s 43 1.335888 3 H s + 40 -1.100430 3 H s 147 1.095636 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421232D+00 + MO Center= 4.8D-02, -1.4D+00, -8.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.082818 4 H s 32 4.849457 2 H s + 51 -2.274167 4 H s 31 -2.165639 2 H s + 68 -1.688126 5 Li pz 124 -1.604332 7 Li px + 53 1.407914 4 H s 33 1.371121 2 H s + 97 1.349704 6 Li pz 117 -1.311545 6 Li dzz + + Vector 140 Occ=0.000000D+00 E= 2.437549D+00 + MO Center= -5.3D-02, -1.4D+00, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.077851 2 H s 52 -4.799677 4 H s + 31 -2.225458 2 H s 51 2.108398 4 H s + 95 1.682321 6 Li px 97 -1.633065 6 Li pz + 124 -1.499627 7 Li px 33 1.470460 2 H s + 68 1.416411 5 Li pz 53 -1.339239 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.237599D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.960940 6 Li s 41 -0.561432 3 H s + 148 -0.548843 8 H s 46 -0.517563 3 H pz + 153 0.519446 8 H pz 44 -0.514660 3 H px + 151 0.516508 8 H px 98 -0.438024 6 Li s + 131 -0.431451 7 Li s 73 -0.428283 5 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543793D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.754784 7 Li s 73 0.744593 5 Li s + 44 0.593677 3 H px 46 -0.590879 3 H pz + 151 0.589338 8 H px 153 -0.586495 8 H pz + 47 -0.285571 3 H px 49 0.284235 3 H pz + 154 -0.282115 8 H px 156 0.280731 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564152D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.397034 6 Li s 33 -1.139010 2 H s + 53 -1.139810 4 H s 45 -0.827145 3 H py + 152 -0.830486 8 H py 48 0.407541 3 H py + 155 0.406878 8 H py 99 -0.342813 6 Li px + 14 0.338853 1 Li s 101 -0.337920 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696289D+00 + MO Center= -1.3D-03, -1.4D+00, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876620 2 H py 55 -0.877753 4 H py + 38 -0.551073 2 H py 58 0.551380 4 H py + 116 0.132553 6 Li dyz 113 -0.129149 6 Li dxy + 87 -0.102402 5 Li dyz 142 0.102878 7 Li dxy + 28 0.076607 1 Li dyz 25 -0.075167 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720396D+00 + MO Center= -4.7D-03, -1.4D+00, -1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881418 2 H py 55 0.879643 4 H py + 38 -0.569866 2 H py 58 -0.568274 4 H py + 96 0.147844 6 Li py 87 0.134161 5 Li dyz + 142 0.134519 7 Li dxy 98 -0.132916 6 Li s + 53 0.129731 4 H s 116 -0.103554 6 Li dyz + + Vector 146 Occ=0.000000D+00 E= 3.818718D+00 + MO Center= 2.8D-03, -1.4D+00, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.476149 1 Li s 54 -0.851449 4 H px + 36 -0.806346 2 H pz 57 0.638783 4 H px + 10 -0.604053 1 Li s 39 0.604995 2 H pz + 7 0.597928 1 Li px 9 0.557509 1 Li pz + 52 -0.549890 4 H s 32 -0.501071 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.831844D+00 + MO Center= -6.0D-02, -1.4D+00, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.937647 5 Li s 131 0.939541 7 Li s + 36 0.916351 2 H pz 54 -0.880368 4 H px + 32 0.728901 2 H s 52 -0.717599 4 H s + 39 -0.695288 2 H pz 57 0.667601 4 H px + 9 -0.642727 1 Li pz 7 0.607783 1 Li px + + Vector 148 Occ=0.000000D+00 E= 3.849016D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.645686 8 H px 44 0.641794 3 H px + 153 0.642850 8 H pz 46 -0.638959 3 H pz + 47 -0.466633 3 H px 154 0.468319 8 H px + 49 0.464563 3 H pz 156 -0.466272 8 H pz + 73 0.070253 5 Li s 131 -0.066045 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849742D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901574 3 H py 152 -0.897259 8 H py + 48 -0.655983 3 H py 155 0.651987 8 H py + 102 0.208670 6 Li s 73 -0.146255 5 Li s + 131 -0.145610 7 Li s 151 0.093881 8 H px + 44 -0.090872 3 H px 153 0.088733 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.990385D+00 + MO Center= 1.6D-01, -1.4D+00, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.296930 5 Li s 123 -1.063714 7 Li s + 56 -0.986948 4 H pz 59 0.896590 4 H pz + 34 0.837483 2 H px 37 -0.762302 2 H px + 131 0.438855 7 Li s 73 -0.429948 5 Li s + 86 -0.386406 5 Li dyy 144 0.315737 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999502D+00 + MO Center= -1.4D-01, -1.4D+00, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.856403 6 Li s 123 -1.385127 7 Li s + 65 -1.166990 5 Li s 34 0.890302 2 H px + 37 -0.815089 2 H px 115 -0.793572 6 Li dyy + 56 0.728389 4 H pz 59 -0.666169 4 H pz + 117 -0.623519 6 Li dzz 6 0.594819 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.302431D+00 + MO Center= -3.1D-01, -1.4D+00, -2.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.990426 6 Li s 123 2.988994 7 Li s + 65 2.969314 5 Li s 6 -1.385120 1 Li s + 33 -0.986474 2 H s 53 -0.979240 4 H s + 118 -0.914055 7 Li s 60 -0.907023 5 Li s + 89 -0.852441 6 Li s 32 -0.727194 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319760D+00 + MO Center= -7.0D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.228620 5 Li s 123 -3.225152 7 Li s + 60 -1.142795 5 Li s 118 1.142441 7 Li s + 61 0.924301 5 Li s 119 -0.924469 7 Li s + 73 0.862443 5 Li s 131 -0.859994 7 Li s + 86 -0.805027 5 Li dyy 83 -0.800686 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.359578D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.343219 1 Li s 65 1.393150 5 Li s + 123 1.359318 7 Li s 1 -1.282390 1 Li s + 2 1.069015 1 Li s 102 -1.016212 6 Li s + 27 -0.837678 1 Li dyy 98 0.824283 6 Li s + 18 -0.769175 1 Li dxx 23 -0.770166 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421127D+00 + MO Center= 1.9D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.753344 6 Li s 6 2.504120 1 Li s + 89 -1.233875 6 Li s 90 1.105839 6 Li s + 1 -0.827073 1 Li s 106 -0.733149 6 Li dxx + 111 -0.731624 6 Li dzz 102 0.692916 6 Li s + 27 -0.652527 1 Li dyy 115 -0.654419 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.040205D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.644016 3 H s 148 -1.645742 8 H s + 49 0.934750 3 H pz 47 0.929499 3 H px + 156 0.934030 8 H pz 154 0.928781 8 H px + 46 -0.821333 3 H pz 44 -0.816721 3 H px + 153 -0.820474 8 H pz 151 -0.815863 8 H px alpha - beta orbital overlaps @@ -232638,77 +361251,77 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.748 0.885 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.901 0.723 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.759 0.897 0.990 0.960 0.944 0.887 0.847 0.815 0.765 + overlap 0.968 0.728 0.897 0.990 0.922 0.896 0.892 0.773 0.743 0.534 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 26 26 29 32 - overlap 0.687 0.677 0.633 0.708 0.647 0.973 0.512 0.506 0.782 0.619 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.687 0.724 0.565 0.722 0.815 0.973 0.922 0.585 0.659 0.592 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.900 0.724 0.931 0.624 0.846 0.840 0.791 0.889 0.860 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.625 0.865 0.709 0.780 0.732 0.718 0.800 0.748 0.736 0.949 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.895 0.946 0.908 0.887 0.878 0.899 0.836 0.820 0.959 0.663 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.895 0.923 0.931 0.910 0.874 0.807 0.978 0.764 0.887 0.719 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.728 0.922 0.936 0.907 0.947 0.948 0.916 0.703 0.973 0.713 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.765 0.960 0.976 0.950 0.987 0.963 0.741 0.979 0.960 0.715 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.971 0.966 0.957 0.970 0.955 0.983 0.994 0.995 0.949 0.946 + overlap 0.972 0.959 0.960 0.973 0.967 0.988 0.994 0.995 0.936 0.931 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.837 0.829 0.994 0.982 0.951 0.921 0.951 0.952 0.913 + overlap 0.985 0.835 0.826 0.996 0.996 0.950 0.958 0.975 0.952 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.640 0.715 0.920 0.805 0.761 0.896 0.982 0.675 0.798 0.885 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.816 0.769 0.914 0.821 0.598 0.859 0.986 0.843 0.994 0.874 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.973 0.996 0.995 0.991 0.992 0.997 0.909 0.910 + overlap 0.995 0.878 0.904 0.989 0.988 0.968 0.968 0.851 0.995 0.850 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.937 0.938 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.992 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.959 0.867 0.873 0.888 0.651 0.857 0.910 0.817 0.889 + overlap 0.995 0.971 0.880 0.891 0.911 0.658 0.880 0.935 0.865 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.751 0.755 0.835 0.958 0.971 0.774 0.998 0.997 0.981 1.000 + overlap 0.773 0.765 0.858 0.969 0.997 0.774 0.998 0.998 0.972 0.990 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.930 0.892 0.955 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.935 0.929 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 151 152 153 154 155 156 @@ -232723,13 +361336,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60719195 y = -2.00840709 z = -0.61056847 + x = -0.56991218 y = -1.99936874 z = -0.57232751 moments of inertia (a.u.) ------------------ - 620.570097888950 -86.828564450728 216.471710550579 - -86.828564450728 723.141624319152 -86.013501643066 - 216.471710550579 -86.013501643066 614.464039890579 + 621.303966250017 -61.420229976338 210.736223261019 + -61.420229976338 734.578193037475 -59.958540052038 + 210.736223261019 -59.958540052038 612.264118877949 Multipole analysis of the density --------------------------------- @@ -232738,20 +361351,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.303494 4.946065 1.813517 -6.456088 - 1 0 1 0 -2.120678 11.191936 7.253134 -20.565748 - 1 0 0 1 0.193799 4.835086 1.845585 -6.486872 + 1 1 0 0 0.360615 4.788098 1.630313 -6.057796 + 1 0 1 0 -2.509979 10.535813 7.423391 -20.469184 + 1 0 0 1 0.354879 4.783220 1.649969 -6.078311 - 2 2 0 0 3.632747 -95.080832 -68.355990 167.069569 - 2 1 1 0 0.248557 -41.648886 -29.323084 71.220528 - 2 1 0 1 -17.985298 36.127974 34.503146 -88.616418 - 2 0 2 0 -11.125341 -143.219121 -121.674798 253.768579 - 2 0 1 1 0.585156 -41.249800 -29.457757 71.292712 - 2 0 0 2 4.557070 -95.860006 -69.763732 170.180808 + 2 2 0 0 4.029949 -95.216308 -68.407208 167.653466 + 2 1 1 0 -0.461018 -33.901782 -24.038514 57.479278 + 2 1 0 1 -17.755915 35.398896 34.366605 -87.521417 + 2 0 2 0 -9.855356 -140.808778 -125.098579 256.052001 + 2 0 1 1 -0.566456 -33.766355 -24.021167 57.221066 + 2 0 0 2 4.712000 -97.084539 -70.019675 171.816213 Line search: - step= 1.00 grad=-1.7D-06 hess= 3.5D-07 energy= -29.708980 mode=accept - new step= 1.00 predicted energy= -29.708980 + step= 1.00 grad=-4.7D-06 hess= 5.3D-07 energy= -29.708943 mode=accept + new step= 1.00 predicted energy= -29.708943 -------- Step 55 @@ -232765,14 +361378,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13599752 -1.83592720 -1.11166114 - 2 h 1.0000 -1.14894616 -1.26157512 1.06589595 - 3 h 1.0000 0.63823031 4.40185120 0.65519144 - 4 h 1.0000 1.04520903 -1.24479561 -1.19272731 - 5 li 3.0000 1.61787529 -1.60296848 -3.11758512 - 6 li 3.0000 0.87774296 -0.74620882 0.85708375 - 7 li 3.0000 -3.08020152 -1.61145458 1.64133016 - 8 h 1.0000 1.21083411 4.61127072 1.23143174 + 1 li 3.0000 -1.14549026 -1.55901140 -1.13933766 + 2 h 1.0000 -1.10960788 -1.38890032 1.10800460 + 3 h 1.0000 0.53024125 4.56183573 0.54568641 + 4 h 1.0000 1.10386371 -1.37036930 -1.13620236 + 5 li 3.0000 1.61462540 -1.49052020 -3.11130483 + 6 li 3.0000 0.98672871 -1.21423313 0.96830863 + 7 li 3.0000 -3.07106101 -1.50724445 1.65960229 + 8 h 1.0000 1.11544658 4.67863518 1.13420238 Atomic Mass ----------- @@ -232781,13 +361394,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5640312542 + Effective nuclear repulsion energy (a.u.) 15.5115092818 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4560883438 -20.5657482090 -6.4868722664 + -6.0577959559 -20.4691835911 -6.0783105289 NWChem DFT Module @@ -232807,7 +361420,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708980222898 + Total DFT energy = -29.708942522135 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -232825,26 +361498,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.146724 -3.469399 -2.100735 -0.000083 0.000010 0.000110 - 2 h -2.171193 -2.384031 2.014251 0.000054 -0.000066 -0.000080 - 3 h 1.206080 8.318293 1.238132 -0.000054 -0.000101 -0.000058 - 4 h 1.975159 -2.352323 -2.253928 -0.000007 0.000066 -0.000114 - 5 li 3.057341 -3.029171 -5.891382 0.000031 -0.000027 0.000018 - 6 li 1.658694 -1.410130 1.619653 -0.000065 -0.000034 0.000110 - 7 li -5.820737 -3.045208 3.101664 0.000068 0.000042 -0.000047 - 8 h 2.288145 8.714038 2.327069 0.000057 0.000109 0.000060 + 1 li -2.164663 -2.946104 -2.153036 0.000029 0.000043 0.000067 + 2 h -2.096855 -2.624641 2.093825 -0.000065 -0.000060 -0.000068 + 3 h 1.002011 8.620620 1.031198 0.000151 0.000019 0.000151 + 4 h 2.086000 -2.589622 -2.147111 0.000022 0.000013 -0.000138 + 5 li 3.051200 -2.816675 -5.879514 -0.000023 -0.000018 0.000026 + 6 li 1.864647 -2.294568 1.829838 -0.000050 -0.000026 0.000128 + 7 li -5.803464 -2.848279 3.136194 0.000093 0.000023 -0.000009 + 8 h 2.107888 8.841338 2.143332 -0.000156 0.000005 -0.000157 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 4.25 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.02 | 4.26 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 55 -29.70898022 -1.4D-06 0.00011 0.00007 0.00329 0.00635 3405.6 +@ 55 -29.70894252 -4.2D-06 0.00016 0.00008 0.00412 0.00779 248.8 ok ok @@ -232879,9 +361552,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -232905,7 +361578,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -232917,1952 +361590,3180 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3335.4 - Time prior to 1st pass: 3335.4 + Time after variat. SCF: 248.9 + Time prior to 1st pass: 248.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089798028 -4.53D+01 5.50D-05 2.46D-06 3339.0 - 1.72D-05 2.43D-06 - d= 0,ls=0.0,diis 2 -29.7089790227 7.80D-07 1.50D-04 1.45D-06 3342.4 - 1.66D-05 6.51D-07 - d= 0,ls=0.0,diis 3 -29.7089556156 2.34D-05 1.25D-04 8.89D-06 3345.9 - 9.83D-06 2.92D-06 - d= 0,ls=0.0,diis 4 -29.7089821436 -2.65D-05 1.92D-05 2.18D-07 3349.4 - 2.64D-06 8.19D-08 - d= 0,ls=0.0,diis 5 -29.7089827777 -6.34D-07 3.12D-06 5.18D-09 3352.9 - 1.07D-06 2.16D-09 + d= 0,ls=0.0,diis 1 -29.7089427013 -4.52D+01 3.24D-05 8.78D-07 249.2 + 2.37D-05 9.18D-07 + d= 0,ls=0.0,diis 2 -29.7089433312 -6.30D-07 1.73D-05 1.85D-07 249.4 + 6.55D-06 1.80D-07 + d= 0,ls=0.0,diis 3 -29.7089434160 -8.47D-08 2.29D-05 8.91D-08 249.6 + 3.50D-06 6.21D-08 + d= 0,ls=0.0,diis 4 -29.7089430685 3.48D-07 1.66D-05 1.66D-07 249.8 + 1.31D-06 5.28D-08 + d= 0,ls=0.0,diis 5 -29.7089435716 -5.03D-07 3.89D-06 3.19D-09 250.0 + 3.63D-07 9.38D-10 - Total DFT energy = -29.708982777697 - One electron energy = -69.928908196969 - Coulomb energy = 30.488844052228 - Exchange-Corr. energy = -5.829979474216 - Nuclear repulsion energy = 15.561060841260 + Total DFT energy = -29.708943571631 + One electron energy = -69.834597439986 + Coulomb energy = 30.446255372448 + Exchange-Corr. energy = -5.830043309952 + Nuclear repulsion energy = 15.509441805859 - Numeric. integr. density = 14.999998874776 + Numeric. integr. density = 14.999998640602 - Total iterative time = 17.5s + Total iterative time = 1.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.782059D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781730D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587471 5 Li s 61 0.434814 5 Li s + 118 0.587412 7 Li s 119 0.434913 7 Li s + 123 0.087235 7 Li s 131 -0.061443 7 Li s + 33 0.051615 2 H s 141 -0.043917 7 Li dxx + 146 -0.038933 7 Li dzz 144 -0.036492 7 Li dyy + 98 -0.028190 6 Li s 32 0.026272 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781028D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781635D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587475 7 Li s 119 0.434938 7 Li s + 60 0.587412 5 Li s 61 0.434919 5 Li s + 65 0.087227 5 Li s 73 -0.061946 5 Li s + 53 0.051245 4 H s 88 -0.043957 5 Li dzz + 83 -0.038821 5 Li dxx 86 -0.036479 5 Li dyy + 98 -0.027441 6 Li s 52 0.026212 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772231D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772314D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434269 6 Li s + 89 0.587490 6 Li s 90 0.434229 6 Li s + 94 0.074445 6 Li s 33 0.046148 2 H s + 53 0.046094 4 H s 112 -0.045038 6 Li dxx + 117 -0.045001 6 Li dzz 115 -0.037096 6 Li dyy + 102 -0.033496 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751898D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751900D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588287 1 Li s 2 0.429672 1 Li s + 1 0.588282 1 Li s 2 0.429708 1 Li s + 6 0.117870 1 Li s 24 -0.053996 1 Li dxx + 29 -0.054019 1 Li dzz 27 -0.045338 1 Li dyy + 14 -0.036007 1 Li s 98 -0.026323 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.416136D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366132D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246402 3 H s 148 0.247077 8 H s - 102 0.214074 6 Li s 42 0.200139 3 H s - 40 0.182365 3 H s 147 0.181718 8 H s - 149 0.178619 8 H s + 41 0.247037 3 H s 148 0.247485 8 H s + 42 0.192722 3 H s 40 0.182239 3 H s + 147 0.181897 8 H s 149 0.182483 8 H s + 102 0.146748 6 Li s 73 -0.069002 5 Li s + 131 -0.067482 7 Li s 98 0.055661 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.919569D-01 - MO Center= -1.0D-01, -1.3D+00, -1.4D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919316D-01 + MO Center= -6.7D-02, -1.4D+00, -7.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.312876 2 H s 52 0.312871 4 H s - 94 0.233778 6 Li s 6 0.188848 1 Li s - 51 0.167278 4 H s 31 0.164984 2 H s + 32 0.312151 2 H s 52 0.311848 4 H s + 94 0.232011 6 Li s 6 0.189791 1 Li s + 31 0.166379 2 H s 51 0.166123 4 H s + 102 -0.121341 6 Li s 30 0.114194 2 H s + 50 0.114021 4 H s 65 0.094858 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.652014D-01 - MO Center= -1.4D-01, -1.3D+00, -1.2D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652926D-01 + MO Center= -7.8D-02, -1.4D+00, -8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330800 2 H s 52 -0.324845 4 H s - 31 0.187073 2 H s 51 -0.185065 4 H s - 131 -0.157157 7 Li s 73 0.153433 5 Li s + 32 0.326437 2 H s 52 -0.326886 4 H s + 31 0.186066 2 H s 51 -0.186284 4 H s + 73 0.159781 5 Li s 131 -0.159125 7 Li s + 65 -0.145442 5 Li s 123 0.145273 7 Li s + 30 0.122269 2 H s 50 -0.122414 4 H s - Vector 8 Occ=1.000000D+00 E=-1.611828D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.612968D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283294 6 Li s 10 0.259557 1 Li s - 65 0.229438 5 Li s 123 0.230423 7 Li s - 6 0.227806 1 Li s 69 0.219277 5 Li s - 127 0.214921 7 Li s 98 -0.164790 6 Li s + 102 -0.279775 6 Li s 10 0.254719 1 Li s + 65 0.230597 5 Li s 123 0.230754 7 Li s + 6 0.227350 1 Li s 69 0.217197 5 Li s + 127 0.217610 7 Li s 98 -0.160757 6 Li s + 7 -0.156425 1 Li px 9 -0.154055 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.470971D-01 - MO Center= -1.2D+00, -1.9D+00, -1.5D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471491D-01 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.327792 5 Li s 123 -0.307807 7 Li s - 73 0.301901 5 Li s 131 -0.292409 7 Li s - 69 0.233312 5 Li s 127 -0.206047 7 Li s - 68 -0.174380 5 Li pz 124 0.168285 7 Li px - 53 -0.160957 4 H s 13 -0.152498 1 Li pz + 65 0.317991 5 Li s 123 -0.319394 7 Li s + 131 -0.293391 7 Li s 73 0.291560 5 Li s + 127 -0.221989 7 Li s 69 0.219846 5 Li s + 124 0.179324 7 Li px 68 -0.176929 5 Li pz + 33 0.158980 2 H s 53 -0.159534 4 H s - Vector 10 Occ=0.000000D+00 E=-1.323009D-01 - MO Center= 2.0D-01, -1.2D+00, 2.5D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325582D-01 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.193960 1 Li s 102 -0.543435 6 Li s - 98 -0.539533 6 Li s 131 -0.420594 7 Li s - 73 -0.412400 5 Li s 127 -0.392770 7 Li s - 10 0.384174 1 Li s 69 -0.376331 5 Li s - 6 0.263193 1 Li s 94 -0.243979 6 Li s + 14 1.205348 1 Li s 102 -0.589963 6 Li s + 98 -0.557305 6 Li s 73 -0.399820 5 Li s + 131 -0.399510 7 Li s 10 0.395425 1 Li s + 69 -0.383691 5 Li s 127 -0.382306 7 Li s + 6 0.255866 1 Li s 94 -0.223406 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.209164D-01 - MO Center= -2.6D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207034D-01 + MO Center= -3.2D-01, -1.9D+00, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.580033 6 Li s 102 0.330790 6 Li s - 53 -0.308135 4 H s 33 -0.292865 2 H s - 100 -0.256087 6 Li py 73 -0.248236 5 Li s - 131 -0.248771 7 Li s 14 0.188634 1 Li s - 43 -0.175637 3 H s 8 -0.168659 1 Li py + 98 0.515582 6 Li s 14 0.365708 1 Li s + 53 -0.301242 4 H s 33 -0.295460 2 H s + 73 -0.296777 5 Li s 131 -0.288795 7 Li s + 100 -0.262888 6 Li py 102 0.254677 6 Li s + 8 -0.159373 1 Li py 71 -0.158961 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.170071D-01 - MO Center= 3.2D-01, -7.0D-01, 3.8D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177503D-01 + MO Center= 4.9D-01, -1.0D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.364306 6 Li s 131 -0.572448 7 Li s - 73 -0.459806 5 Li s 98 0.390792 6 Li s - 94 0.302857 6 Li s 10 0.260323 1 Li s - 53 -0.243512 4 H s 99 0.223084 6 Li px - 33 -0.211479 2 H s 101 0.194290 6 Li pz + 102 1.473282 6 Li s 73 -0.539425 5 Li s + 131 -0.541880 7 Li s 98 0.453915 6 Li s + 94 0.252040 6 Li s 14 -0.232347 1 Li s + 33 -0.232438 2 H s 53 -0.225037 4 H s + 10 0.211395 1 Li s 99 0.203727 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.139704D-01 - MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+01 + Vector 13 Occ=0.000000D+00 E=-1.140206D-01 + MO Center= 2.3D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.599943 5 Li s 131 -1.605731 7 Li s - 17 0.698723 1 Li pz 15 -0.681766 1 Li px - 33 0.412612 2 H s 53 -0.381797 4 H s - 70 0.339323 5 Li px 101 -0.332395 6 Li pz - 130 -0.331944 7 Li pz 99 0.309896 6 Li px + 73 1.620598 5 Li s 131 -1.620277 7 Li s + 17 0.686164 1 Li pz 15 -0.675321 1 Li px + 53 -0.407392 4 H s 33 0.403252 2 H s + 70 0.347327 5 Li px 130 -0.347185 7 Li pz + 101 -0.322813 6 Li pz 99 0.317427 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.835899D-02 - MO Center= -8.1D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.837685D-02 + MO Center= -8.0D-01, -1.5D+00, -7.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.398961 5 Li py 129 -0.396323 7 Li py - 131 -0.274650 7 Li s 73 0.256170 5 Li s - 67 0.195903 5 Li py 75 0.195349 5 Li py - 125 -0.195740 7 Li py 133 -0.192367 7 Li py + 71 0.423396 5 Li py 129 -0.423775 7 Li py + 131 -0.288169 7 Li s 73 0.283637 5 Li s + 133 -0.214588 7 Li py 75 0.212927 5 Li py + 67 0.208137 5 Li py 125 -0.208814 7 Li py + 15 -0.106728 1 Li px 17 0.105210 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.552725D-02 - MO Center= 3.3D-01, -5.2D-01, 2.5D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644940D-02 + MO Center= 7.7D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.021446 4 H s 33 -0.988955 2 H s - 14 0.961795 1 Li s 10 -0.732537 1 Li s - 43 0.668876 3 H s 100 -0.622747 6 Li py - 150 -0.584480 8 H s 98 0.566976 6 Li s - 99 -0.508637 6 Li px 101 -0.501939 6 Li pz + 14 1.917335 1 Li s 102 -1.836108 6 Li s + 100 -0.911295 6 Li py 98 0.839738 6 Li s + 33 -0.696698 2 H s 53 -0.697918 4 H s + 104 -0.654254 6 Li py 43 0.541590 3 H s + 150 -0.499934 8 H s 10 -0.474888 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.363274D-02 - MO Center= 6.7D-01, -7.3D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.394328D-02 + MO Center= 3.5D-01, -9.0D-01, 3.5D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.539098 1 Li s 98 1.201398 6 Li s - 131 -0.963215 7 Li s 73 -0.922817 5 Li s - 100 -0.903581 6 Li py 102 -0.865324 6 Li s - 104 -0.660729 6 Li py 16 0.543968 1 Li py - 10 -0.476975 1 Li s 12 0.466907 1 Li py + 14 1.756319 1 Li s 131 -1.135093 7 Li s + 73 -1.127975 5 Li s 33 0.553040 2 H s + 53 0.549108 4 H s 128 -0.480028 7 Li px + 72 -0.475252 5 Li pz 76 -0.393819 5 Li pz + 132 -0.395226 7 Li px 70 -0.331462 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.876829D-02 - MO Center= 4.8D-01, -7.7D-01, 8.9D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.840098D-02 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.582971 5 Li s 131 -1.958240 7 Li s - 33 -1.719754 2 H s 53 1.684052 4 H s - 14 -1.285487 1 Li s 15 -1.173350 1 Li px - 17 0.771650 1 Li pz 101 0.766198 6 Li pz - 103 -0.749343 6 Li px 105 0.691326 6 Li pz + 73 2.319145 5 Li s 131 -2.274033 7 Li s + 33 -1.789095 2 H s 53 1.780847 4 H s + 15 -1.091817 1 Li px 17 1.090525 1 Li pz + 101 0.736989 6 Li pz 99 -0.722579 6 Li px + 105 0.625137 6 Li pz 103 -0.616469 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.833398D-02 - MO Center= -2.4D-01, -6.8D-01, -6.9D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.670749D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.217143 1 Li s 102 -2.703379 6 Li s - 131 -2.378842 7 Li s 17 1.357873 1 Li pz - 73 -1.279193 5 Li s 10 -0.960055 1 Li s - 15 0.911862 1 Li px 43 0.703273 3 H s - 150 -0.648769 8 H s 69 -0.615479 5 Li s + 14 8.166067 1 Li s 102 -4.344963 6 Li s + 15 1.388251 1 Li px 17 1.382461 1 Li pz + 131 -1.206389 7 Li s 73 -1.173738 5 Li s + 10 -1.037283 1 Li s 69 -0.702266 5 Li s + 127 -0.699198 7 Li s 105 0.492955 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.195427D-02 - MO Center= 2.1D-01, 2.5D-01, 2.1D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.165727D-02 + MO Center= -2.9D-01, -1.0D+00, -2.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.288539 6 Li s 131 -1.694286 7 Li s - 73 -1.683061 5 Li s 98 -1.211138 6 Li s - 14 0.566296 1 Li s 76 -0.530716 5 Li pz - 132 -0.533364 7 Li px 150 0.462990 8 H s - 53 0.416329 4 H s 33 0.413824 2 H s + 102 3.712047 6 Li s 73 -1.596851 5 Li s + 131 -1.562806 7 Li s 98 -0.967444 6 Li s + 103 -0.523457 6 Li px 105 -0.508877 6 Li pz + 12 -0.497571 1 Li py 75 0.495663 5 Li py + 133 0.495619 7 Li py 53 0.402631 4 H s - Vector 20 Occ=0.000000D+00 E=-7.089881D-02 - MO Center= -1.1D+00, -1.7D+00, -1.5D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.943142D-02 + MO Center= -9.7D-01, -1.6D+00, -9.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.797925 6 Li s 73 -2.149062 5 Li s - 131 -1.758689 7 Li s 10 -1.043649 1 Li s - 69 0.924600 5 Li s 150 -0.926752 8 H s - 43 0.881819 3 H s 98 0.880252 6 Li s - 127 0.844602 7 Li s 105 -0.781783 6 Li pz + 14 4.001508 1 Li s 131 -3.292672 7 Li s + 73 -3.222945 5 Li s 102 2.776467 6 Li s + 10 -1.127599 1 Li s 15 0.841361 1 Li px + 17 0.844711 1 Li pz 33 -0.820573 2 H s + 53 -0.816264 4 H s 132 -0.559739 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.921872D-02 - MO Center= 1.2D-01, -1.5D+00, 8.3D-02, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.815159D-02 + MO Center= 1.0D+00, -9.7D-01, 1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.539214 1 Li s 131 -2.409301 7 Li s - 73 -2.241936 5 Li s 98 -0.899678 6 Li s - 17 0.840642 1 Li pz 15 0.786594 1 Li px - 102 0.754383 6 Li s 12 0.588674 1 Li py - 75 -0.581311 5 Li py 133 -0.579967 7 Li py + 14 3.274522 1 Li s 102 -2.977259 6 Li s + 10 -1.395481 1 Li s 98 1.293003 6 Li s + 131 -0.887823 7 Li s 150 -0.869993 8 H s + 43 0.863213 3 H s 127 0.828173 7 Li s + 69 0.812611 5 Li s 73 -0.643397 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671868D-02 - MO Center= -2.3D+00, -2.2D+00, -2.1D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675449D-02 + MO Center= -2.2D+00, -1.4D+00, -2.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.672005 7 Li s 73 6.502567 5 Li s - 17 2.041411 1 Li pz 15 -1.983870 1 Li px - 134 1.037238 7 Li pz 74 -1.011538 5 Li px - 127 0.978963 7 Li s 69 -0.937295 5 Li s - 132 -0.498756 7 Li px 76 0.485077 5 Li pz + 73 7.164636 5 Li s 131 -7.120994 7 Li s + 17 2.178644 1 Li pz 15 -2.162200 1 Li px + 74 -1.122062 5 Li px 134 1.126437 7 Li pz + 69 -0.950489 5 Li s 127 0.929180 7 Li s + 76 0.604324 5 Li pz 132 -0.588562 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.389391D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.420507D-02 + MO Center= -1.4D+00, -8.7D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.255056 1 Li py 98 -1.232958 6 Li s - 133 -0.897738 7 Li py 75 -0.879653 5 Li py - 53 0.798428 4 H s 33 0.792425 2 H s - 14 -0.756551 1 Li s 15 -0.740456 1 Li px - 17 -0.696303 1 Li pz 10 0.583539 1 Li s + 14 2.587056 1 Li s 16 2.453379 1 Li py + 102 -2.454201 6 Li s 98 -2.056265 6 Li s + 53 1.017193 4 H s 33 1.008073 2 H s + 75 -0.925975 5 Li py 133 -0.925125 7 Li py + 43 0.694183 3 H s 99 0.655287 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.176950D-02 - MO Center= -3.3D-01, -1.5D+00, -6.9D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.182327D-02 + MO Center= -4.8D-01, -1.4D+00, -4.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.656690 7 Li s 73 5.321315 5 Li s - 17 1.692490 1 Li pz 105 1.546616 6 Li pz - 103 -1.495539 6 Li px 15 -1.453580 1 Li px - 132 -1.246080 7 Li px 76 1.113407 5 Li pz - 11 1.070459 1 Li px 13 -1.024565 1 Li pz + 73 6.248110 5 Li s 131 -6.235536 7 Li s + 17 1.916318 1 Li pz 15 -1.904012 1 Li px + 105 1.529901 6 Li pz 103 -1.504730 6 Li px + 76 1.320191 5 Li pz 132 -1.314429 7 Li px + 13 -1.049163 1 Li pz 11 1.029214 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.078098D-02 - MO Center= -2.4D+00, -2.0D+00, -1.9D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-6.023862D-02 + MO Center= -2.3D+00, -1.7D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.546982 1 Li s 10 2.081134 1 Li s - 102 -1.300515 6 Li s 15 1.276234 1 Li px - 17 1.125810 1 Li pz 73 -1.032336 5 Li s - 127 -0.916419 7 Li s 76 -0.867561 5 Li pz - 69 -0.838929 5 Li s 132 -0.678659 7 Li px + 14 4.656039 1 Li s 102 -3.625877 6 Li s + 10 1.895072 1 Li s 17 1.667765 1 Li pz + 15 1.652077 1 Li px 98 0.876496 6 Li s + 69 -0.827098 5 Li s 127 -0.819165 7 Li s + 132 -0.696215 7 Li px 76 -0.670812 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.538501D-02 - MO Center= -6.9D-01, -1.7D+00, -7.6D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.546254D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.936548 7 Li s 73 1.904347 5 Li s - 75 1.055900 5 Li py 133 -1.009708 7 Li py - 17 0.942142 1 Li pz 15 -0.935541 1 Li px - 74 -0.690393 5 Li px 134 0.681773 7 Li pz - 129 0.272964 7 Li py 71 -0.266851 5 Li py + 73 3.568628 5 Li s 131 -3.438440 7 Li s + 75 1.164700 5 Li py 17 1.131301 1 Li pz + 133 -1.122254 7 Li py 15 -0.988908 1 Li px + 74 -0.684576 5 Li px 134 0.683595 7 Li pz + 76 0.648973 5 Li pz 132 -0.592275 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.195003D-02 - MO Center= 6.9D-01, -7.5D-01, 4.0D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-5.436063D-02 + MO Center= 1.9D+00, 7.1D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.309249 7 Li s 73 -10.967106 5 Li s - 103 3.877737 6 Li px 132 3.447540 7 Li px - 76 -3.023170 5 Li pz 105 -2.703767 6 Li pz - 127 2.335170 7 Li s 69 -1.985546 5 Li s - 134 -1.858705 7 Li pz 11 1.743941 1 Li px + 102 17.452300 6 Li s 14 -13.484586 1 Li s + 103 -3.304221 6 Li px 98 3.284666 6 Li s + 105 -3.259699 6 Li pz 10 -2.401464 1 Li s + 15 -2.186479 1 Li px 17 -2.153067 1 Li pz + 150 2.113186 8 H s 43 -2.068536 3 H s - Vector 28 Occ=0.000000D+00 E=-5.188322D-02 - MO Center= 1.3D+00, 1.3D-01, 1.6D+00, r^2= 5.5D+01 + Vector 28 Occ=0.000000D+00 E=-5.163857D-02 + MO Center= 1.9D-01, -1.7D+00, 1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.683354 5 Li s 131 -3.886776 7 Li s - 102 -3.341062 6 Li s 105 2.925792 6 Li pz - 76 2.130901 5 Li pz 150 -1.501736 8 H s - 69 1.408489 5 Li s 74 -1.315684 5 Li px - 13 1.271974 1 Li pz 14 -1.248686 1 Li s + 131 -11.944955 7 Li s 73 11.862530 5 Li s + 76 3.493888 5 Li pz 103 -3.493092 6 Li px + 105 3.480627 6 Li pz 132 -3.493610 7 Li px + 69 2.497703 5 Li s 127 -2.492313 7 Li s + 13 1.776579 1 Li pz 11 -1.765430 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.567550D-02 - MO Center= -1.8D+00, -1.6D-01, -1.7D+00, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-4.556632D-02 + MO Center= -2.7D-02, -1.8D+00, -3.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.380445 1 Li s 102 -36.750834 6 Li s - 15 6.451193 1 Li px 17 6.205144 1 Li pz - 103 5.753758 6 Li px 105 5.598319 6 Li pz - 73 -4.377237 5 Li s 16 4.300738 1 Li py - 131 -4.078222 7 Li s 10 2.549019 1 Li s + 14 28.824369 1 Li s 102 -23.627394 6 Li s + 98 -4.587680 6 Li s 15 4.097507 1 Li px + 17 4.080077 1 Li pz 103 3.658672 6 Li px + 105 3.599753 6 Li pz 10 2.677228 1 Li s + 104 2.622141 6 Li py 131 -2.551969 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.303739D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.254124D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.775014 1 Li s 73 -12.644315 5 Li s - 131 -12.236401 7 Li s 102 -10.016079 6 Li s - 74 3.803629 5 Li px 134 3.725204 7 Li pz - 10 2.418793 1 Li s 105 1.626135 6 Li pz - 103 1.566225 6 Li px 15 1.235946 1 Li px + 14 25.122547 1 Li s 131 -11.926155 7 Li s + 73 -11.819249 5 Li s 134 3.582352 7 Li pz + 74 3.556197 5 Li px 10 1.567300 1 Li s + 102 -1.551699 6 Li s 98 1.328778 6 Li s + 72 -0.973124 5 Li pz 128 -0.964606 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.025646D-02 - MO Center= 7.2D-01, -7.5D-01, 7.1D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.005921D-02 + MO Center= 4.8D-01, -1.2D+00, 4.8D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.352266 1 Li s 102 -24.431285 6 Li s - 98 -5.841132 6 Li s 15 4.054444 1 Li px - 17 3.973087 1 Li pz 103 3.686295 6 Li px - 105 3.593834 6 Li pz 104 3.538564 6 Li py - 10 2.783303 1 Li s 53 2.495544 4 H s + 14 34.288286 1 Li s 73 -13.798044 5 Li s + 131 -13.707391 7 Li s 102 -6.916576 6 Li s + 15 4.602717 1 Li px 17 4.490085 1 Li pz + 76 -3.733501 5 Li pz 132 -3.705293 7 Li px + 10 2.919332 1 Li s 103 1.930496 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.980771D-02 - MO Center= 4.1D-01, -1.0D+00, 2.4D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-3.559852D-02 + MO Center= -1.1D+00, -1.0D+00, -1.0D+00, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.523789 1 Li s 73 -14.148116 5 Li s - 131 -14.033975 7 Li s 102 13.259023 6 Li s - 76 -4.127520 5 Li pz 132 -4.043936 7 Li px - 10 2.023797 1 Li s 134 1.365735 7 Li pz - 74 1.274981 5 Li px 15 1.172671 1 Li px + 102 -17.484348 6 Li s 14 16.378784 1 Li s + 16 4.252216 1 Li py 15 3.256158 1 Li px + 131 2.635731 7 Li s 103 2.436078 6 Li px + 105 2.294445 6 Li pz 98 -1.948673 6 Li s + 133 -1.869287 7 Li py 75 -1.853232 5 Li py - Vector 33 Occ=0.000000D+00 E=-3.576177D-02 - MO Center= -7.7D-01, -1.7D+00, -6.9D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.542259D-02 + MO Center= -1.5D+00, -3.8D-01, -1.4D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.944740 1 Li s 102 -5.782166 6 Li s - 16 -3.454644 1 Li py 15 2.854420 1 Li px - 73 -2.509210 5 Li s 75 2.454572 5 Li py - 133 2.430459 7 Li py 131 1.375432 7 Li s - 12 1.106811 1 Li py 98 -1.105626 6 Li s + 102 28.393177 6 Li s 14 -24.380423 1 Li s + 15 -5.948081 1 Li px 131 -5.645803 7 Li s + 103 -4.269548 6 Li px 105 -3.941826 6 Li pz + 98 2.965590 6 Li s 17 -2.867029 1 Li pz + 43 1.984068 3 H s 75 -1.889402 5 Li py - Vector 34 Occ=0.000000D+00 E=-3.514159D-02 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 8.3D+01 + Vector 34 Occ=0.000000D+00 E=-3.466095D-02 + MO Center= -1.7D+00, -1.6D+00, -1.8D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -75.436263 7 Li s 73 73.444013 5 Li s - 17 34.290363 1 Li pz 15 -33.483388 1 Li px - 134 11.901652 7 Li pz 74 -11.529102 5 Li px - 132 -8.172360 7 Li px 76 8.090630 5 Li pz - 105 4.015396 6 Li pz 103 -3.789275 6 Li px + 73 80.721780 5 Li s 131 -80.202522 7 Li s + 17 36.714336 1 Li pz 15 -35.692889 1 Li px + 134 12.883700 7 Li pz 74 -12.765307 5 Li px + 76 9.371834 5 Li pz 132 -9.009814 7 Li px + 105 4.237068 6 Li pz 103 -3.770598 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.441536D-02 - MO Center= -1.3D-01, -1.4D+00, 1.8D-03, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.388849D-02 + MO Center= 1.0D+00, -1.4D+00, 9.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.618283 7 Li s 73 34.131401 5 Li s - 17 15.508475 1 Li pz 15 -15.226070 1 Li px - 134 6.367142 7 Li pz 74 -6.080096 5 Li px - 132 -5.027899 7 Li px 76 4.892424 5 Li pz - 53 2.350580 4 H s 33 -2.237824 2 H s + 131 -5.825301 7 Li s 73 5.616241 5 Li s + 53 2.545804 4 H s 33 -2.357432 2 H s + 17 2.016702 1 Li pz 13 1.854084 1 Li pz + 76 1.850617 5 Li pz 11 -1.810218 1 Li px + 132 -1.818438 7 Li px 15 -1.735098 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.215067D-02 - MO Center= -7.1D-01, -1.7D+00, -8.9D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.135683D-02 + MO Center= -5.8D-01, -1.5D+00, -6.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.380674 1 Li s 73 -29.652035 5 Li s - 131 -28.533474 7 Li s 102 21.424398 6 Li s - 74 6.540084 5 Li px 134 6.400804 7 Li pz - 76 -6.253878 5 Li pz 132 -6.031520 7 Li px - 103 -3.390975 6 Li px 105 -3.335031 6 Li pz + 14 39.953311 1 Li s 131 -29.418545 7 Li s + 73 -29.162298 5 Li s 102 19.318756 6 Li s + 134 6.571692 7 Li pz 74 6.428019 5 Li px + 76 -6.157205 5 Li pz 132 -6.066704 7 Li px + 103 -3.372522 6 Li px 105 -3.302958 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.959556D-02 - MO Center= -3.7D-01, -1.4D+00, -2.9D-01, r^2= 9.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.900844D-02 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -60.600484 7 Li s 73 59.217632 5 Li s - 15 -33.287535 1 Li px 17 33.371998 1 Li pz - 134 13.410652 7 Li pz 74 -13.203598 5 Li px - 105 -4.460743 6 Li pz 76 3.870580 5 Li pz - 103 3.771585 6 Li px 132 -3.704360 7 Li px + 73 64.233134 5 Li s 131 -64.089734 7 Li s + 17 35.556864 1 Li pz 15 -35.004268 1 Li px + 74 -14.297454 5 Li px 134 14.342354 7 Li pz + 76 4.134178 5 Li pz 105 -4.124997 6 Li pz + 103 3.977670 6 Li px 132 -3.897871 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.844730D-02 - MO Center= 1.9D+00, -3.9D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.812376D-02 + MO Center= 1.7D+00, -6.6D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.024490 6 Li s 14 -14.305125 1 Li s - 98 -6.857855 6 Li s 73 -6.671027 5 Li s - 33 5.878668 2 H s 53 5.847779 4 H s - 103 -4.835720 6 Li px 105 -4.288287 6 Li pz - 17 -3.480889 1 Li pz 104 -2.834416 6 Li py + 102 -28.118531 6 Li s 14 27.890645 1 Li s + 103 5.787601 6 Li px 98 5.727741 6 Li s + 33 -5.607981 2 H s 53 -5.610607 4 H s + 105 5.618660 6 Li pz 17 3.641218 1 Li pz + 15 3.024527 1 Li px 69 2.299883 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.669579D-02 - MO Center= -3.4D-02, -1.5D+00, -5.2D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.531248D-02 + MO Center= 2.1D-01, -1.1D+00, 2.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.777076 1 Li s 102 -11.276725 6 Li s - 131 -11.085833 7 Li s 73 -7.613075 5 Li s - 10 -7.143121 1 Li s 17 4.404374 1 Li pz - 15 2.554991 1 Li px 98 2.518238 6 Li s - 134 2.519650 7 Li pz 103 2.476966 6 Li px + 14 26.356475 1 Li s 73 -10.535654 5 Li s + 131 -10.056636 7 Li s 10 -7.080804 1 Li s + 102 -5.160813 6 Li s 98 3.262894 6 Li s + 15 2.918547 1 Li px 17 2.629747 1 Li pz + 76 -2.589599 5 Li pz 132 -2.512300 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.629376D-02 - MO Center= -8.1D-01, -1.6D+00, -6.0D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.584472D-02 + MO Center= -6.4D-01, -1.5D+00, -6.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.270308 7 Li s 69 7.075434 5 Li s - 13 4.761936 1 Li pz 11 -4.658841 1 Li px - 130 3.128304 7 Li pz 70 -3.019096 5 Li px - 72 2.573312 5 Li pz 128 -2.577940 7 Li px - 15 -2.290706 1 Li px 17 2.261624 1 Li pz + 69 7.132532 5 Li s 127 -7.110315 7 Li s + 13 4.724736 1 Li pz 11 -4.663747 1 Li px + 130 3.086516 7 Li pz 70 -3.056523 5 Li px + 72 2.567977 5 Li pz 128 -2.516382 7 Li px + 76 -1.832604 5 Li pz 132 1.779559 7 Li px - Vector 41 Occ=0.000000D+00 E=-7.796890D-03 - MO Center= -9.5D-03, -8.0D-01, 2.4D-02, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.822802D-03 + MO Center= 3.9D-01, 7.1D-02, 3.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.850847 1 Li s 131 -10.392272 7 Li s - 73 -9.832222 5 Li s 102 8.891450 6 Li s - 98 4.656099 6 Li s 10 -3.344792 1 Li s - 33 -2.606125 2 H s 53 -2.571286 4 H s - 132 -2.437695 7 Li px 76 -2.423188 5 Li pz + 102 12.006242 6 Li s 73 -11.651589 5 Li s + 131 -11.293769 7 Li s 14 11.013859 1 Li s + 98 3.883664 6 Li s 10 -3.525691 1 Li s + 76 -2.698854 5 Li pz 132 -2.636038 7 Li px + 103 -2.533931 6 Li px 105 -2.481252 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.036700D-03 - MO Center= -5.0D-02, -7.7D-01, -1.0D-01, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.721498D-03 + MO Center= 7.2D-02, -8.5D-01, 7.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.782037 6 Li s 14 -2.366836 1 Li s - 73 -1.202019 5 Li s 100 -1.012466 6 Li py - 103 -0.911549 6 Li px 105 -0.873053 6 Li pz - 150 -0.833816 8 H s 131 -0.829657 7 Li s - 96 0.792847 6 Li py 98 0.745533 6 Li s + 102 9.016795 6 Li s 14 -6.129600 1 Li s + 103 -1.541130 6 Li px 105 -1.506130 6 Li pz + 73 -1.268463 5 Li s 131 -1.111336 7 Li s + 150 -1.029846 8 H s 17 -1.015688 1 Li pz + 100 -1.003324 6 Li py 15 -0.955449 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.872900D-03 - MO Center= -6.4D-01, -1.4D+00, -6.9D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.030700D-03 + MO Center= 8.8D-02, -4.9D-02, 8.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.036032 6 Li s 14 -9.019387 1 Li s - 98 -7.697259 6 Li s 53 3.114072 4 H s - 33 3.094693 2 H s 131 -2.817995 7 Li s - 73 -2.493285 5 Li s 103 -2.428028 6 Li px - 105 -2.400307 6 Li pz 72 1.656683 5 Li pz + 102 15.157521 6 Li s 14 -6.327095 1 Li s + 98 5.037418 6 Li s 73 -3.962942 5 Li s + 131 -3.725056 7 Li s 69 -3.103449 5 Li s + 127 -3.100371 7 Li s 103 -2.666472 6 Li px + 105 -2.613005 6 Li pz 99 -2.351144 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.454457D-02 - MO Center= 1.7D-01, -4.5D-01, 5.4D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.498039D-03 + MO Center= 1.5D-01, -9.0D-01, 1.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.920642 1 Li s 102 -26.432279 6 Li s - 73 -9.615086 5 Li s 15 7.839405 1 Li px - 105 5.309637 6 Li pz 103 4.166992 6 Li px - 10 -2.991624 1 Li s 16 2.621958 1 Li py - 17 2.302538 1 Li pz 127 1.932663 7 Li s + 102 25.010146 6 Li s 14 -10.474049 1 Li s + 73 -6.013997 5 Li s 98 -6.022161 6 Li s + 131 -5.979584 7 Li s 103 -4.181633 6 Li px + 105 -4.136658 6 Li pz 33 3.296431 2 H s + 53 3.227401 4 H s 76 -2.209513 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.502787D-02 - MO Center= -7.8D-01, -1.8D+00, -8.6D-01, r^2= 4.0D+01 + Vector 45 Occ=0.000000D+00 E= 1.519950D-02 + MO Center= -9.0D-01, -1.8D+00, -9.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.087790 7 Li s 73 19.890883 5 Li s - 17 15.145864 1 Li pz 15 -13.124646 1 Li px - 14 6.738712 1 Li s 102 -5.811000 6 Li s - 134 4.884984 7 Li pz 74 -4.739496 5 Li px - 103 4.279034 6 Li px 13 -2.701641 1 Li pz + 131 -21.229668 7 Li s 73 20.921840 5 Li s + 17 14.727123 1 Li pz 15 -14.327657 1 Li px + 134 5.081920 7 Li pz 74 -5.034511 5 Li px + 103 3.365910 6 Li px 105 -3.316221 6 Li pz + 13 -2.666859 1 Li pz 11 2.557398 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.615842D-02 - MO Center= -6.8D-02, -1.1D+00, -1.3D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.548912D-02 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.452606 7 Li s 102 -6.529549 6 Li s - 14 -5.195200 1 Li s 73 3.752592 5 Li s - 98 -2.142624 6 Li s 10 1.994146 1 Li s - 17 -1.534175 1 Li pz 71 -1.432528 5 Li py - 132 1.419917 7 Li px 75 1.372681 5 Li py + 14 37.944707 1 Li s 102 -12.892013 6 Li s + 73 -12.818529 5 Li s 131 -12.235534 7 Li s + 10 -5.144190 1 Li s 15 5.026245 1 Li px + 17 4.562474 1 Li pz 98 3.651992 6 Li s + 76 -3.059073 5 Li pz 132 -3.024248 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.658525D-02 - MO Center= -5.7D-01, 5.1D-01, 6.1D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.638242D-02 + MO Center= -7.9D-01, -1.2D+00, -7.8D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.487478 6 Li s 73 -13.255274 5 Li s - 131 -12.909209 7 Li s 14 9.045036 1 Li s - 98 5.092895 6 Li s 10 -4.627896 1 Li s - 76 -2.966343 5 Li pz 105 -2.859183 6 Li pz - 103 -2.673279 6 Li px 132 -2.612241 7 Li px + 73 2.322630 5 Li s 131 -1.760759 7 Li s + 15 -1.533428 1 Li px 129 -1.489933 7 Li py + 71 1.480210 5 Li py 17 1.344901 1 Li pz + 125 0.971193 7 Li py 67 -0.964519 5 Li py + 133 0.959036 7 Li py 75 -0.947189 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.582130D-02 - MO Center= -5.3D-01, -1.3D+00, -4.9D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.584992D-02 + MO Center= -3.9D-01, -7.8D-02, -3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.272603 6 Li s 14 -15.355663 1 Li s - 73 -8.019014 5 Li s 98 -7.743986 6 Li s - 131 -7.592876 7 Li s 10 6.983725 1 Li s - 103 -4.336162 6 Li px 105 -4.290319 6 Li pz - 17 -3.336889 1 Li pz 15 -3.154166 1 Li px + 102 24.093991 6 Li s 14 -12.422137 1 Li s + 131 -6.130059 7 Li s 73 -5.972026 5 Li s + 98 -5.660743 6 Li s 10 5.084654 1 Li s + 103 -3.798381 6 Li px 105 -3.771292 6 Li pz + 15 -2.855841 1 Li px 17 -2.716304 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.763465D-02 - MO Center= 2.5D-02, -1.3D+00, 5.9D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.626717D-02 + MO Center= -1.9D-02, -2.7D+00, -4.0D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.495608 6 Li s 73 -8.371925 5 Li s - 131 -3.407755 7 Li s 14 -3.153681 1 Li s - 103 -2.385886 6 Li px 17 -2.282685 1 Li pz - 104 -1.924813 6 Li py 105 -1.826041 6 Li pz - 76 -1.729112 5 Li pz 101 -1.553525 6 Li pz + 102 25.317227 6 Li s 14 -11.277306 1 Li s + 73 -7.295351 5 Li s 131 -6.969302 7 Li s + 98 -4.680266 6 Li s 10 4.065023 1 Li s + 103 -3.896254 6 Li px 105 -3.781230 6 Li pz + 17 -2.714885 1 Li pz 15 -2.564807 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.816879D-02 - MO Center= -5.8D-01, -1.5D+00, -5.5D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.801260D-02 + MO Center= -5.7D-01, -1.5D+00, -5.5D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.550462 7 Li s 73 -11.947777 5 Li s - 15 7.027163 1 Li px 17 -6.907261 1 Li pz - 134 -3.442214 7 Li pz 74 3.360933 5 Li px - 13 2.409177 1 Li pz 69 2.359477 5 Li s - 11 -2.185836 1 Li px 102 -2.106910 6 Li s + 131 -13.495494 7 Li s 73 13.360651 5 Li s + 17 7.383188 1 Li pz 15 -7.314241 1 Li px + 134 3.660133 7 Li pz 74 -3.632676 5 Li px + 13 -2.404065 1 Li pz 11 2.376953 1 Li px + 69 -2.249317 5 Li s 127 2.253309 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.818496D-02 - MO Center= -6.8D-01, -1.6D+00, -5.9D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.825798D-02 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.939879 7 Li s 73 36.946942 5 Li s - 17 15.621502 1 Li pz 15 -15.292980 1 Li px - 127 9.784340 7 Li s 69 -9.615256 5 Li s - 134 6.124255 7 Li pz 74 -5.940187 5 Li px - 13 -5.124267 1 Li pz 132 -5.000348 7 Li px + 73 37.981034 5 Li s 131 -37.874053 7 Li s + 17 15.856920 1 Li pz 15 -15.597283 1 Li px + 69 -9.741293 5 Li s 127 9.727278 7 Li s + 134 6.188449 7 Li pz 74 -6.117725 5 Li px + 13 -5.123137 1 Li pz 11 5.049604 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.313967D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.327790D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.934574 1 Li s 131 -16.655015 7 Li s - 73 -16.141769 5 Li s 10 -5.694522 1 Li s - 98 -4.029648 6 Li s 134 3.845958 7 Li pz - 69 3.731588 5 Li s 74 3.721159 5 Li px - 127 3.702315 7 Li s 76 -2.759250 5 Li pz + 14 30.734856 1 Li s 73 -17.950956 5 Li s + 131 -17.790810 7 Li s 10 -5.894738 1 Li s + 102 5.208510 6 Li s 134 4.099558 7 Li pz + 74 4.078263 5 Li px 98 -3.986656 6 Li s + 69 3.603435 5 Li s 127 3.609110 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.408900D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.443925D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.065443 1 Li s 131 -3.416758 7 Li s - 73 -2.975894 5 Li s 12 -2.405726 1 Li py - 16 2.162793 1 Li py 8 1.329020 1 Li py - 102 1.315439 6 Li s 98 -1.198590 6 Li s - 134 1.010925 7 Li pz 74 0.927237 5 Li px + 12 2.725259 1 Li py 16 -2.225244 1 Li py + 14 1.716122 1 Li s 8 -1.493665 1 Li py + 102 -1.193928 6 Li s 75 1.003553 5 Li py + 133 0.999458 7 Li py 71 -0.886521 5 Li py + 129 -0.882026 7 Li py 100 -0.848694 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.520753D-02 - MO Center= -2.9D-01, -1.5D+00, -3.1D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.534977D-02 + MO Center= -2.9D-01, -1.5D+00, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.282378 7 Li s 73 16.843234 5 Li s - 53 -9.658804 4 H s 33 9.564134 2 H s - 17 9.106547 1 Li pz 15 -8.978839 1 Li px - 134 2.707386 7 Li pz 74 -2.634649 5 Li px - 69 2.012154 5 Li s 11 1.965630 1 Li px + 73 17.714840 5 Li s 131 -17.652279 7 Li s + 33 9.649124 2 H s 53 -9.544660 4 H s + 17 9.397931 1 Li pz 15 -9.245491 1 Li px + 74 -2.821269 5 Li px 134 2.829204 7 Li pz + 13 -2.024842 1 Li pz 11 1.985437 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.841142D-02 - MO Center= -2.5D-01, -1.3D+00, -3.2D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.810944D-02 + MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.086593 4 H s 131 2.072193 7 Li s - 98 -1.031677 6 Li s 14 -0.820393 1 Li s - 15 0.774408 1 Li px 69 -0.776066 5 Li s - 17 -0.741369 1 Li pz 73 -0.675086 5 Li s - 87 0.658324 5 Li dyz 142 -0.659965 7 Li dxy + 131 1.573224 7 Li s 53 1.330501 4 H s + 14 -0.805110 1 Li s 73 -0.791440 5 Li s + 142 -0.776265 7 Li dxy 87 0.770930 5 Li dyz + 98 -0.704605 6 Li s 116 -0.629875 6 Li dyz + 17 -0.619651 1 Li pz 113 0.614884 6 Li dxy - Vector 56 Occ=0.000000D+00 E= 6.369270D-02 - MO Center= 2.8D-01, -5.4D-01, 1.2D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.421444D-02 + MO Center= 1.9D-01, -1.2D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.584768 2 H s 53 9.582823 4 H s - 98 -8.948363 6 Li s 14 -7.233487 1 Li s - 10 6.670287 1 Li s 73 5.775325 5 Li s - 69 -5.271256 5 Li s 131 4.579409 7 Li s - 127 -4.503108 7 Li s 102 -2.681934 6 Li s + 14 9.969959 1 Li s 33 -9.734342 2 H s + 53 -9.670095 4 H s 98 9.171821 6 Li s + 10 -7.028088 1 Li s 127 5.263674 7 Li s + 69 5.196302 5 Li s 73 -3.947431 5 Li s + 131 -3.932007 7 Li s 102 -2.776223 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.399105D-02 - MO Center= -1.5D-01, 2.2D-02, -6.5D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.493123D-02 + MO Center= -9.3D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.375398 1 Li s 33 -3.753059 2 H s - 73 3.685465 5 Li s 11 3.393854 1 Li px - 53 -3.294842 4 H s 127 2.895335 7 Li s - 14 -2.265728 1 Li s 150 2.071987 8 H s - 43 -1.971651 3 H s 98 -1.853087 6 Li s + 69 7.207383 5 Li s 127 -7.047902 7 Li s + 131 6.910776 7 Li s 73 -6.864543 5 Li s + 13 5.084449 1 Li pz 11 -4.921000 1 Li px + 17 -2.875585 1 Li pz 15 2.838234 1 Li px + 70 -2.761433 5 Li px 130 2.770570 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.501035D-02 - MO Center= -1.3D+00, -1.5D+00, -4.2D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.687628D-02 + MO Center= -8.0D-01, -1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.354389 7 Li s 127 -6.910578 7 Li s - 69 6.507387 5 Li s 73 -5.603126 5 Li s - 13 5.353714 1 Li pz 11 -4.044304 1 Li px - 17 -2.911361 1 Li pz 130 2.789172 7 Li pz - 15 2.477218 1 Li px 10 2.367391 1 Li s + 53 8.494247 4 H s 33 8.434266 2 H s + 102 8.354276 6 Li s 10 -5.801209 1 Li s + 73 -3.342047 5 Li s 131 -3.026266 7 Li s + 11 -2.413305 1 Li px 127 -2.411168 7 Li s + 13 -2.225013 1 Li pz 69 -2.219861 5 Li s - Vector 59 Occ=0.000000D+00 E= 7.936138D-02 - MO Center= 2.3D-01, 6.0D-01, 2.2D-01, r^2= 2.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.193155D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.342037 6 Li s 33 8.618552 2 H s - 53 7.978305 4 H s 98 -4.430754 6 Li s - 73 -3.136145 5 Li s 131 -3.151410 7 Li s - 127 -2.558227 7 Li s 69 -2.535592 5 Li s - 43 -2.440586 3 H s 10 -2.307523 1 Li s + 102 6.461054 6 Li s 14 -4.317244 1 Li s + 150 -3.283495 8 H s 43 3.045681 3 H s + 33 -2.974574 2 H s 98 2.793250 6 Li s + 149 2.196602 8 H s 42 -2.134763 3 H s + 53 -2.082112 4 H s 131 -1.114542 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.006372D-02 - MO Center= -2.4D-01, -1.3D+00, -2.8D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.048716D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.411110 4 H s 33 10.921764 2 H s - 69 9.337713 5 Li s 127 -9.375038 7 Li s - 13 4.567014 1 Li pz 11 -4.508436 1 Li px - 97 -2.519334 6 Li pz 95 2.452489 6 Li px - 130 2.257260 7 Li pz 70 -2.213105 5 Li px + 53 -11.067106 4 H s 33 10.975037 2 H s + 69 9.323906 5 Li s 127 -9.263681 7 Li s + 11 -4.538771 1 Li px 13 4.522554 1 Li pz + 97 -2.462314 6 Li pz 95 2.439345 6 Li px + 130 2.229224 7 Li pz 70 -2.213861 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.895175D-02 - MO Center= -4.9D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.899703D-02 + MO Center= -6.2D-01, -1.5D+00, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.719920 5 Li dxy 145 -0.673481 7 Li dyz - 102 -0.531217 6 Li s 28 0.523889 1 Li dyz - 25 -0.453058 1 Li dxy 116 -0.389176 6 Li dyz - 125 -0.325151 7 Li py 67 0.302833 5 Li py - 113 0.298198 6 Li dxy 86 0.274923 5 Li dyy + 145 -0.846944 7 Li dyz 84 0.841700 5 Li dxy + 25 -0.522992 1 Li dxy 28 0.523179 1 Li dyz + 127 0.391087 7 Li s 113 0.373276 6 Li dxy + 116 -0.368499 6 Li dyz 33 -0.363755 2 H s + 69 -0.341098 5 Li s 67 0.332589 5 Li py - Vector 62 Occ=0.000000D+00 E= 1.008332D-01 - MO Center= 8.6D-03, -1.3D-01, 1.2D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.992951D-02 + MO Center= 1.7D-01, 4.1D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.536577 6 Li s 150 -2.106724 8 H s - 43 1.719190 3 H s 98 1.373049 6 Li s - 73 -1.349858 5 Li s 131 -1.339508 7 Li s - 10 -1.287613 1 Li s 149 1.225346 8 H s - 42 -1.029720 3 H s 14 -0.742536 1 Li s + 102 6.481475 6 Li s 14 -5.235032 1 Li s + 150 -2.735068 8 H s 43 2.691482 3 H s + 149 1.469441 8 H s 42 -1.460382 3 H s + 10 -1.423673 1 Li s 98 1.264102 6 Li s + 103 -0.929374 6 Li px 105 -0.911590 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.252526D-01 - MO Center= -5.8D-02, -1.2D+00, -5.7D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.238295D-01 + MO Center= -7.2D-03, -1.4D+00, -1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.949473 4 H s 33 5.890572 2 H s - 10 -2.479867 1 Li s 94 -2.450243 6 Li s - 102 -2.278211 6 Li s 98 -2.160614 6 Li s - 95 1.658705 6 Li px 97 1.625265 6 Li pz - 124 -1.591593 7 Li px 68 -1.582757 5 Li pz + 33 5.800339 2 H s 53 5.812920 4 H s + 10 -2.671498 1 Li s 94 -2.453436 6 Li s + 98 -1.811683 6 Li s 95 1.782543 6 Li px + 97 1.756746 6 Li pz 68 -1.637030 5 Li pz + 124 -1.624735 7 Li px 65 -1.222551 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.293588D-01 - MO Center= -3.7D-01, -1.4D+00, -3.5D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.289274D-01 + MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.572473 2 H s 53 -6.463107 4 H s - 95 1.462433 6 Li px 97 -1.435842 6 Li pz - 11 1.354614 1 Li px 13 -1.352898 1 Li pz - 123 -1.273613 7 Li s 65 1.259054 5 Li s - 124 -1.219819 7 Li px 68 1.179734 5 Li pz + 33 6.544643 2 H s 53 -6.517965 4 H s + 97 -1.462775 6 Li pz 95 1.444247 6 Li px + 13 -1.367652 1 Li pz 11 1.334111 1 Li px + 65 1.269586 5 Li s 123 -1.273651 7 Li s + 68 1.239714 5 Li pz 124 -1.239924 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.420522D-01 - MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.424617D-01 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.725640 1 Li s 33 3.185985 2 H s - 53 2.965540 4 H s 10 -2.026616 1 Li s - 102 -1.769155 6 Li s 98 -1.091046 6 Li s - 73 -0.930731 5 Li s 131 -0.824670 7 Li s - 11 -0.729935 1 Li px 94 -0.715247 6 Li s + 14 3.100173 1 Li s 33 2.991872 2 H s + 53 3.006474 4 H s 10 -2.029302 1 Li s + 102 -1.955075 6 Li s 98 -0.948240 6 Li s + 11 -0.781422 1 Li px 13 -0.771197 1 Li pz + 94 -0.750664 6 Li s 15 0.599135 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.526284D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.520807D-01 + MO Center= -6.4D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.535428 6 Li s 73 -1.282100 5 Li s - 131 -1.213934 7 Li s 14 -0.895958 1 Li s - 145 -0.879425 7 Li dyz 84 -0.863745 5 Li dxy - 103 -0.553524 6 Li px 105 -0.548308 6 Li pz - 98 0.458374 6 Li s 86 -0.379498 5 Li dyy + 102 2.381513 6 Li s 84 -1.079583 5 Li dxy + 145 -1.072971 7 Li dyz 73 -1.010516 5 Li s + 131 -0.986326 7 Li s 25 0.489715 1 Li dxy + 28 0.480086 1 Li dyz 142 -0.417060 7 Li dxy + 103 -0.408823 6 Li px 105 -0.402980 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.776314D-01 - MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769431D-01 + MO Center= -3.6D-01, -1.4D+00, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.877523 6 Li s 73 -1.022390 5 Li s - 131 -0.995041 7 Li s 87 -0.945119 5 Li dyz - 142 -0.928789 7 Li dxy 14 -0.727166 1 Li s - 145 0.724988 7 Li dyz 84 0.704986 5 Li dxy - 116 -0.457589 6 Li dyz 113 -0.453563 6 Li dxy + 102 2.191189 6 Li s 73 -1.157640 5 Li s + 131 -1.154516 7 Li s 87 -1.020533 5 Li dyz + 142 -1.003699 7 Li dxy 145 0.741974 7 Li dyz + 84 0.723390 5 Li dxy 113 -0.571078 6 Li dxy + 116 -0.568443 6 Li dyz 71 -0.445221 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.873633D-01 - MO Center= 1.7D-01, -1.1D+00, 2.1D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.863702D-01 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.040828 6 Li dyz 113 1.029087 6 Li dxy - 142 0.693463 7 Li dxy 87 -0.677507 5 Li dyz - 143 -0.304349 7 Li dxz 85 0.295434 5 Li dxz - 144 0.295850 7 Li dyy 86 -0.289977 5 Li dyy - 112 -0.285375 6 Li dxx 117 0.273761 6 Li dzz + 116 -1.106874 6 Li dyz 113 1.089854 6 Li dxy + 142 0.850778 7 Li dxy 87 -0.839735 5 Li dyz + 84 -0.384548 5 Li dxy 145 0.367609 7 Li dyz + 28 0.260620 1 Li dyz 25 -0.258895 1 Li dxy + 129 0.159720 7 Li py 71 -0.157167 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.002155D-01 - MO Center= -1.8D-01, -1.3D+00, -2.6D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005575D-01 + MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.304067 5 Li s 127 2.235650 7 Li s - 33 -1.976583 2 H s 53 -1.935953 4 H s - 94 1.606272 6 Li s 14 -1.104874 1 Li s - 85 -1.099076 5 Li dxz 143 -1.040377 7 Li dxz - 10 -1.000154 1 Li s 52 -0.968433 4 H s + 69 2.186852 5 Li s 127 2.196399 7 Li s + 14 -1.974497 1 Li s 33 -1.450995 2 H s + 53 -1.442599 4 H s 94 1.393523 6 Li s + 85 -1.096234 5 Li dxz 143 -1.097311 7 Li dxz + 95 -0.941827 6 Li px 114 -0.943248 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.137724D-01 - MO Center= -1.9D-01, -1.3D+00, -3.0D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.122381D-01 + MO Center= -2.7D-03, -1.3D+00, 1.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.710517 4 H s 33 12.496003 2 H s - 98 -11.158785 6 Li s 14 -4.909081 1 Li s - 94 -3.903028 6 Li s 6 -3.055057 1 Li s - 102 2.913460 6 Li s 65 -2.652110 5 Li s - 123 -2.606749 7 Li s 127 -2.500518 7 Li s + 33 12.250977 2 H s 53 12.196589 4 H s + 98 -11.338364 6 Li s 102 4.309964 6 Li s + 94 -4.115632 6 Li s 14 -3.448202 1 Li s + 6 -2.860545 1 Li s 65 -2.595313 5 Li s + 123 -2.608024 7 Li s 68 -2.418989 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.240252D-01 - MO Center= 3.3D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224864D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.246426 1 Li s 98 -4.646514 6 Li s - 73 -2.706193 5 Li s 131 -2.089216 7 Li s - 53 1.821221 4 H s 52 1.629124 4 H s - 33 1.562411 2 H s 127 1.397061 7 Li s - 32 1.354315 2 H s 69 1.178052 5 Li s + 14 5.640625 1 Li s 131 -2.123857 7 Li s + 73 -2.024061 5 Li s 69 1.983373 5 Li s + 127 1.966099 7 Li s 98 -1.651116 6 Li s + 33 -1.564039 2 H s 53 -1.562055 4 H s + 102 -1.569110 6 Li s 10 -1.340269 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.308350D-01 - MO Center= -7.0D-01, -1.6D+00, -5.8D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.309808D-01 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.420212 7 Li s 73 8.810548 5 Li s - 17 5.635061 1 Li pz 15 -5.431315 1 Li px - 134 1.850881 7 Li pz 74 -1.763176 5 Li px - 69 1.416707 5 Li s 32 1.317034 2 H s - 127 -1.320424 7 Li s 52 -1.091163 4 H s + 73 9.323449 5 Li s 131 -9.249689 7 Li s + 17 5.683195 1 Li pz 15 -5.602195 1 Li px + 74 -1.887128 5 Li px 134 1.885101 7 Li pz + 127 -1.451485 7 Li s 69 1.423582 5 Li s + 52 -1.266956 4 H s 32 1.250097 2 H s - Vector 73 Occ=0.000000D+00 E= 2.413585D-01 - MO Center= -5.4D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.414752D-01 + MO Center= -5.5D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.269523 2 H s 53 -5.211151 4 H s - 127 -2.465445 7 Li s 69 2.447379 5 Li s - 52 -1.607136 4 H s 32 1.508138 2 H s - 95 1.193092 6 Li px 97 -1.174879 6 Li pz - 68 1.136878 5 Li pz 128 -1.133591 7 Li px + 53 -5.139314 4 H s 33 5.106710 2 H s + 69 2.382087 5 Li s 127 -2.378097 7 Li s + 32 1.450419 2 H s 52 -1.441219 4 H s + 72 1.149129 5 Li pz 97 -1.149386 6 Li pz + 128 -1.152384 7 Li px 88 1.131693 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657295D-01 - MO Center= -1.6D-01, -1.4D+00, -1.4D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637926D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.514148 6 Li s 14 -1.305731 1 Li s - 116 -1.146740 6 Li dyz 113 -1.136705 6 Li dxy - 28 -1.050625 1 Li dyz 25 -1.028487 1 Li dxy - 26 0.794572 1 Li dxz 27 -0.780934 1 Li dyy - 115 -0.698272 6 Li dyy 33 -0.630118 2 H s + 102 2.016238 6 Li s 25 -1.510352 1 Li dxy + 28 -1.479253 1 Li dyz 113 -1.407406 6 Li dxy + 116 -1.397094 6 Li dyz 73 -0.802160 5 Li s + 8 -0.745532 1 Li py 131 -0.742241 7 Li s + 96 0.572305 6 Li py 14 -0.405553 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.761682D-01 - MO Center= -9.6D-01, -1.8D+00, -9.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.762910D-01 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.419266 1 Li dxy 28 -1.391720 1 Li dyz - 145 -1.040052 7 Li dyz 84 1.014683 5 Li dxy - 142 0.758949 7 Li dxy 87 -0.745845 5 Li dyz - 33 -0.555441 2 H s 53 0.525446 4 H s - 24 -0.498588 1 Li dxx 29 0.474733 1 Li dzz + 28 -1.583496 1 Li dyz 25 1.557435 1 Li dxy + 145 -1.126788 7 Li dyz 84 1.114581 5 Li dxy + 53 -0.875868 4 H s 33 0.849929 2 H s + 87 -0.706430 5 Li dyz 142 0.693454 7 Li dxy + 52 -0.572279 4 H s 32 0.478002 2 H s - Vector 76 Occ=0.000000D+00 E= 2.786018D-01 - MO Center= -6.2D-01, -1.5D+00, -6.6D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.787027D-01 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.588583 2 H s 53 -8.422499 4 H s - 32 5.349219 2 H s 52 -5.229777 4 H s - 95 3.154861 6 Li px 97 -2.863219 6 Li pz - 73 2.543247 5 Li s 124 -2.521135 7 Li px - 68 2.436576 5 Li pz 7 2.396493 1 Li px + 33 8.464571 2 H s 53 -8.443716 4 H s + 32 5.247515 2 H s 52 -5.242708 4 H s + 97 -3.026400 6 Li pz 95 2.945698 6 Li px + 68 2.534301 5 Li pz 124 -2.535573 7 Li px + 131 -2.488501 7 Li s 73 2.423797 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.881643D-01 - MO Center= -3.8D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871326D-01 + MO Center= -5.2D-02, -1.3D+00, -6.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.775157 2 H s 53 5.759122 4 H s - 52 4.940569 4 H s 32 4.862132 2 H s - 10 -4.665065 1 Li s 94 -4.437867 6 Li s - 65 -3.001711 5 Li s 123 -2.868886 7 Li s - 68 -2.822583 5 Li pz 124 -2.742266 7 Li px + 33 5.122766 2 H s 53 5.091641 4 H s + 94 -5.012445 6 Li s 32 4.712765 2 H s + 52 4.695500 4 H s 10 -3.768673 1 Li s + 95 3.105829 6 Li px 97 3.046766 6 Li pz + 65 -2.756055 5 Li s 123 -2.769001 7 Li s - Vector 78 Occ=0.000000D+00 E= 2.994739D-01 - MO Center= -1.4D-01, -1.2D+00, -6.9D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.961797D-01 + MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.128633 1 Li s 102 -11.663299 6 Li s - 10 -4.965313 1 Li s 6 -4.557262 1 Li s - 94 4.444902 6 Li s 9 -3.984019 1 Li pz - 97 -3.822551 6 Li pz 7 -3.743132 1 Li px - 95 -3.752386 6 Li px 131 -3.350308 7 Li s + 14 17.689208 1 Li s 102 -11.497516 6 Li s + 10 -5.548397 1 Li s 6 -4.873831 1 Li s + 7 -4.174885 1 Li px 9 -4.076923 1 Li pz + 94 3.453941 6 Li s 95 -3.469389 6 Li px + 97 -3.385069 6 Li pz 114 3.051924 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.154404D-01 - MO Center= -5.0D-01, -1.5D+00, -5.5D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.154492D-01 + MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.214876 2 H s 53 -10.084675 4 H s - 69 6.605130 5 Li s 127 -6.624900 7 Li s - 32 5.304161 2 H s 52 -5.169409 4 H s - 65 4.207379 5 Li s 123 -4.163256 7 Li s - 97 -3.700091 6 Li pz 124 -3.701997 7 Li px + 33 10.222014 2 H s 53 -10.196412 4 H s + 69 6.651352 5 Li s 127 -6.651484 7 Li s + 32 5.269965 2 H s 52 -5.262793 4 H s + 65 4.208943 5 Li s 123 -4.218788 7 Li s + 68 3.808144 5 Li pz 124 -3.794284 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.425278D-01 - MO Center= -3.9D-01, -3.2D-01, -2.9D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402551D-01 + MO Center= -3.9D-01, 2.7D-02, -4.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.604430 1 Li s 131 -5.378107 7 Li s - 73 -5.116695 5 Li s 123 3.515091 7 Li s - 65 3.403106 5 Li s 33 -3.120573 2 H s - 53 -3.054356 4 H s 127 3.021723 7 Li s - 69 2.949903 5 Li s 10 -2.741663 1 Li s + 14 10.787958 1 Li s 73 -5.348395 5 Li s + 131 -5.283704 7 Li s 53 -3.841354 4 H s + 33 -3.756647 2 H s 65 3.553678 5 Li s + 123 3.493647 7 Li s 69 3.146748 5 Li s + 127 3.079819 7 Li s 10 -2.714434 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.586025D-01 - MO Center= -2.7D-01, -1.2D-01, -2.8D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592539D-01 + MO Center= -1.2D-01, -2.6D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.003338 6 Li s 131 -4.377800 7 Li s - 73 -3.966882 5 Li s 53 -2.860045 4 H s - 33 -2.776079 2 H s 10 -1.973845 1 Li s - 14 1.856254 1 Li s 6 -1.796681 1 Li s - 94 -1.786756 6 Li s 127 1.741089 7 Li s + 102 5.410795 6 Li s 73 -3.760331 5 Li s + 131 -3.747818 7 Li s 14 2.610466 1 Li s + 33 -2.558266 2 H s 53 -2.495846 4 H s + 10 -2.147187 1 Li s 6 -1.837613 1 Li s + 94 -1.756334 6 Li s 127 1.743581 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.657002D-01 - MO Center= -2.4D-02, 1.4D+00, 7.5D-03, r^2= 2.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.630324D-01 + MO Center= -2.8D-01, 5.6D-01, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.090097 6 Li s 73 -5.053976 5 Li s - 131 -4.824734 7 Li s 53 3.789623 4 H s - 33 3.733927 2 H s 14 -3.661660 1 Li s - 98 -2.519575 6 Li s 103 -2.316206 6 Li px - 105 -2.260742 6 Li pz 42 1.317257 3 H s + 102 11.023888 6 Li s 131 -4.327732 7 Li s + 73 -4.269089 5 Li s 53 3.852892 4 H s + 33 3.817155 2 H s 98 -2.544394 6 Li s + 14 -1.976343 1 Li s 103 -1.901612 6 Li px + 105 -1.860768 6 Li pz 10 -1.362820 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.747234D-01 - MO Center= -3.9D-01, -1.4D+00, -3.5D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.751361D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.169331 1 Li s 73 -3.428275 5 Li s - 131 -3.430522 7 Li s 94 -2.932620 6 Li s - 98 -1.952855 6 Li s 102 1.772153 6 Li s - 10 1.493463 1 Li s 115 1.343202 6 Li dyy - 126 -1.232854 7 Li pz 66 -1.191596 5 Li px + 14 5.347687 1 Li s 73 -3.964878 5 Li s + 131 -3.931578 7 Li s 94 -3.090773 6 Li s + 102 2.744551 6 Li s 98 -2.267534 6 Li s + 115 1.477347 6 Li dyy 10 1.295888 1 Li s + 66 -1.266834 5 Li px 126 -1.267742 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.817201D-01 - MO Center= -2.6D-01, -1.4D+00, -3.3D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818985D-01 + MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.199382 5 Li s 131 -12.215517 7 Li s - 53 -5.600120 4 H s 33 5.565893 2 H s - 17 5.281256 1 Li pz 15 -5.165830 1 Li px - 65 -2.440120 5 Li s 123 2.356512 7 Li s - 52 -2.205314 4 H s 32 2.162495 2 H s + 73 12.404698 5 Li s 131 -12.352895 7 Li s + 53 -5.639494 4 H s 33 5.590118 2 H s + 17 5.360016 1 Li pz 15 -5.273710 1 Li px + 123 2.380672 7 Li s 65 -2.363027 5 Li s + 32 2.208903 2 H s 52 -2.209889 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882347D-01 - MO Center= 2.6D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879593D-01 + MO Center= 2.7D-01, -9.5D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.345775 6 Li s 96 -1.063251 6 Li py - 92 0.914628 6 Li py 73 -0.680794 5 Li s - 100 0.661156 6 Li py 67 -0.584955 5 Li py - 125 -0.537694 7 Li py 63 0.519701 5 Li py - 121 0.495466 7 Li py 14 -0.424393 1 Li s + 96 1.096680 6 Li py 92 -0.903760 6 Li py + 102 0.795855 6 Li s 131 -0.779379 7 Li s + 100 -0.667038 6 Li py 33 0.635487 2 H s + 67 0.561533 5 Li py 125 0.556213 7 Li py + 63 -0.515416 5 Li py 121 -0.513094 7 Li py - Vector 86 Occ=0.000000D+00 E= 3.901583D-01 - MO Center= -2.2D-01, -1.4D+00, -7.4D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.898320D-01 + MO Center= -3.8D-01, -1.2D+00, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.898857 6 Li s 14 -2.591184 1 Li s - 94 -1.261296 6 Li s 33 -1.221605 2 H s - 66 1.106577 5 Li px 126 1.006468 7 Li pz - 15 -0.873138 1 Li px 53 -0.799836 4 H s - 85 0.674411 5 Li dxz 10 0.660520 1 Li s + 102 4.759946 6 Li s 14 -2.945025 1 Li s + 94 -1.496511 6 Li s 66 1.017913 5 Li px + 126 1.003766 7 Li pz 15 -0.922722 1 Li px + 103 -0.926389 6 Li px 105 -0.919746 6 Li pz + 17 -0.898193 1 Li pz 115 0.872852 6 Li dyy - Vector 87 Occ=0.000000D+00 E= 3.938080D-01 - MO Center= -1.2D-01, -1.1D+00, 2.7D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.937405D-01 + MO Center= 1.1D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.513236 4 H s 33 -2.226614 2 H s - 131 1.160215 7 Li s 73 -1.066382 5 Li s - 11 -0.960979 1 Li px 13 0.852647 1 Li pz - 31 -0.737443 2 H s 141 0.717492 7 Li dxx - 99 -0.709708 6 Li px 51 0.705156 4 H s + 33 2.464548 2 H s 53 -2.458165 4 H s + 131 -1.365072 7 Li s 73 1.326223 5 Li s + 11 0.919073 1 Li px 13 -0.920912 1 Li pz + 141 -0.744996 7 Li dxx 88 0.737621 5 Li dzz + 31 0.725119 2 H s 51 -0.719900 4 H s - Vector 88 Occ=0.000000D+00 E= 4.095269D-01 - MO Center= 1.3D+00, -1.3D+00, -2.0D+00, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.091815D-01 + MO Center= -1.5D-01, -1.2D+00, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.213634 5 Li py 63 -1.006735 5 Li py - 71 -0.855190 5 Li py 33 0.652836 2 H s - 92 0.630887 6 Li py 96 -0.629090 6 Li py - 95 0.611955 6 Li px 100 0.592677 6 Li py - 97 0.577960 6 Li pz 53 0.538223 4 H s + 96 1.011092 6 Li py 125 -0.832332 7 Li py + 92 -0.793869 6 Li py 67 -0.786032 5 Li py + 100 -0.761112 6 Li py 121 0.709317 7 Li py + 63 0.674125 5 Li py 129 0.638876 7 Li py + 71 0.612639 5 Li py 53 -0.489404 4 H s - Vector 89 Occ=0.000000D+00 E= 4.100596D-01 - MO Center= -2.2D+00, -1.4D+00, 1.2D+00, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 4.097030D-01 + MO Center= -6.5D-01, -1.5D+00, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.286977 7 Li py 121 -1.045897 7 Li py - 129 -0.862624 7 Li py 53 0.665127 4 H s - 25 0.557242 1 Li dxy 97 0.552399 6 Li pz - 124 -0.491476 7 Li px 92 0.473775 6 Li py - 96 -0.448401 6 Li py 100 0.444673 6 Li py + 67 1.178330 5 Li py 125 -1.146705 7 Li py + 63 -0.910223 5 Li py 121 0.882544 7 Li py + 71 -0.696590 5 Li py 129 0.671558 7 Li py + 28 0.508469 1 Li dyz 25 -0.491116 1 Li dxy + 75 0.270691 5 Li py 133 -0.256759 7 Li py - Vector 90 Occ=0.000000D+00 E= 4.133280D-01 - MO Center= 9.4D-02, -1.2D+00, 1.2D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.128494D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.476099 4 H s 33 4.185098 2 H s - 26 3.215896 1 Li dxz 97 2.954138 6 Li pz - 95 2.816933 6 Li px 7 2.615667 1 Li px - 117 -2.550722 6 Li dzz 112 -2.516928 6 Li dxx - 9 2.473031 1 Li pz 102 -2.245858 6 Li s + 33 4.466078 2 H s 53 4.406472 4 H s + 26 3.404886 1 Li dxz 95 3.220844 6 Li px + 97 3.139714 6 Li pz 112 -2.733013 6 Li dxx + 7 2.700861 1 Li px 117 -2.681650 6 Li dzz + 9 2.665448 1 Li pz 114 -2.561217 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.322279D-01 - MO Center= -2.7D-01, -1.2D+00, -1.6D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.322152D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.050182 2 H s 53 -5.186605 4 H s - 95 3.225546 6 Li px 97 -2.939262 6 Li pz - 32 2.906380 2 H s 52 -2.645744 4 H s - 127 -2.587924 7 Li s 73 -2.518195 5 Li s - 69 2.417148 5 Li s 131 2.404635 7 Li s + 53 -5.652156 4 H s 33 5.615233 2 H s + 97 -3.146309 6 Li pz 95 3.066921 6 Li px + 32 2.799483 2 H s 52 -2.801834 4 H s + 69 2.562686 5 Li s 127 -2.550682 7 Li s + 73 -2.527823 5 Li s 131 2.533198 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.477081D-01 - MO Center= -5.5D-01, -8.1D-01, -5.0D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.475532D-01 + MO Center= -6.2D-01, -9.6D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.159913 4 H s 33 6.534812 2 H s - 98 -4.342271 6 Li s 26 -4.011103 1 Li dxz - 68 -3.300339 5 Li pz 124 -3.200763 7 Li px - 88 -2.996611 5 Li dzz 141 -2.953953 7 Li dxx - 52 2.704106 4 H s 146 -2.689911 7 Li dzz + 33 6.614818 2 H s 53 6.573461 4 H s + 98 -4.419549 6 Li s 26 -4.268937 1 Li dxz + 68 -3.222591 5 Li pz 124 -3.183822 7 Li px + 88 -2.957732 5 Li dzz 141 -2.921744 7 Li dxx + 83 -2.656400 5 Li dxx 146 -2.668900 7 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.529993D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.527161D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.717273 1 Li py 53 -1.428309 4 H s - 33 -1.267627 2 H s 4 -1.215766 1 Li py - 12 -1.162817 1 Li py 98 0.923351 6 Li s - 16 0.736014 1 Li py 68 0.685342 5 Li pz - 124 0.662182 7 Li px 26 0.585064 1 Li dxz + 53 2.560036 4 H s 33 2.521714 2 H s + 98 -2.001423 6 Li s 8 -1.719382 1 Li py + 26 -1.255353 1 Li dxz 4 1.240938 1 Li py + 12 1.210417 1 Li py 68 -1.135437 5 Li pz + 124 -1.111922 7 Li px 88 -0.999391 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.596314D-01 - MO Center= 8.2D-01, 4.0D+00, 8.4D-01, r^2= 4.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.627484D-01 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.260168 7 Li s 73 1.185977 5 Li s - 9 -0.982657 1 Li pz 7 0.933761 1 Li px - 32 0.825632 2 H s 52 -0.681378 4 H s - 11 -0.480594 1 Li px 13 0.482067 1 Li pz - 66 0.432914 5 Li px 47 -0.397848 3 H px + 9 -1.609616 1 Li pz 32 1.601779 2 H s + 52 -1.607746 4 H s 7 1.578716 1 Li px + 13 1.135370 1 Li pz 11 -1.121096 1 Li px + 69 0.933756 5 Li s 127 -0.937703 7 Li s + 33 0.598047 2 H s 53 -0.569001 4 H s - Vector 95 Occ=0.000000D+00 E= 4.737268D-01 - MO Center= -8.4D-01, -1.5D+00, -9.2D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.744715D-01 + MO Center= -7.2D-01, -6.8D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.067019 7 Li s 73 6.943960 5 Li s - 32 -5.324675 2 H s 33 -5.261354 2 H s - 52 5.201957 4 H s 127 5.129312 7 Li s - 69 -4.907035 5 Li s 53 4.776484 4 H s - 7 -4.190103 1 Li px 9 3.947071 1 Li pz + 73 7.209603 5 Li s 131 -7.201751 7 Li s + 32 -5.087024 2 H s 52 5.107266 4 H s + 33 -5.078055 2 H s 53 5.100586 4 H s + 69 -4.983629 5 Li s 127 4.953236 7 Li s + 9 3.924570 1 Li pz 7 -3.843163 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.920834D-01 - MO Center= -3.1D-01, -1.0D-01, -2.3D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.967884D-01 + MO Center= -4.7D-01, -8.1D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.389031 1 Li dzz 24 3.241215 1 Li dxx - 9 2.744316 1 Li pz 97 2.664232 6 Li pz - 102 2.388016 6 Li s 95 2.275883 6 Li px - 7 2.203105 1 Li px 6 -1.931297 1 Li s - 53 1.934454 4 H s 117 -1.916864 6 Li dzz + 24 3.749279 1 Li dxx 29 3.737478 1 Li dzz + 7 3.152064 1 Li px 102 3.088104 6 Li s + 9 3.071828 1 Li pz 95 2.749847 6 Li px + 97 2.687119 6 Li pz 114 -2.140399 6 Li dxz + 112 -2.093624 6 Li dxx 117 -2.050068 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.091337D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980936D-01 + MO Center= 6.1D-01, 2.8D+00, 6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.557165 6 Li s 33 -5.234101 2 H s - 53 -5.117066 4 H s 94 2.495812 6 Li s - 99 -1.826066 6 Li px 101 -1.789586 6 Li pz - 124 1.717064 7 Li px 68 1.702748 5 Li pz - 88 1.628712 5 Li dzz 141 1.627554 7 Li dxx + 98 5.010211 6 Li s 53 -4.194257 4 H s + 33 -4.109736 2 H s 94 2.237564 6 Li s + 99 -1.447775 6 Li px 101 -1.420786 6 Li pz + 68 1.412451 5 Li pz 124 1.382748 7 Li px + 88 1.348278 5 Li dzz 141 1.332464 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.330831D-01 + MO Center= 7.1D-01, 3.8D+00, 7.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.481043 3 H s 149 -3.445093 8 H s + 33 3.365629 2 H s 53 3.371545 4 H s + 102 -3.327905 6 Li s 98 -3.181917 6 Li s + 14 3.098759 1 Li s 150 2.806321 8 H s + 43 -2.726574 3 H s 32 1.991704 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.359947D-01 + MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.463864 5 Li s 131 -3.417643 7 Li s + 68 -2.532765 5 Li pz 124 2.530459 7 Li px + 88 -2.434148 5 Li dzz 141 2.424632 7 Li dxx + 65 2.292420 5 Li s 123 -2.269815 7 Li s + 9 -2.223230 1 Li pz 7 2.201176 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.392340D-01 + MO Center= 1.2D-01, -4.0D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.940011 2 H s 53 7.967623 4 H s + 32 5.383493 2 H s 52 5.400098 4 H s + 98 -5.306841 6 Li s 102 4.799369 6 Li s + 112 -3.057305 6 Li dxx 117 -3.043731 6 Li dzz + 14 -2.931309 1 Li s 95 2.849938 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.207321D-01 + MO Center= 8.7D-02, -1.4D+00, 4.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.275460 4 H s 32 9.175336 2 H s + 97 -3.749949 6 Li pz 95 3.648453 6 Li px + 53 -3.333803 4 H s 33 3.298071 2 H s + 65 3.085764 5 Li s 123 -3.056566 7 Li s + 68 3.038417 5 Li pz 124 -2.977827 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.369974D-01 + MO Center= 7.5D-03, -1.4D+00, 2.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.198403 2 H s 52 8.089262 4 H s + 94 -6.000052 6 Li s 68 -3.513063 5 Li pz + 124 -3.520953 7 Li px 6 -3.363734 1 Li s + 33 3.084515 2 H s 53 3.054141 4 H s + 95 3.015337 6 Li px 97 2.932360 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647140D-01 + MO Center= -1.6D-02, -1.4D+00, -2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.824313 2 H py 58 -0.821700 4 H py + 116 -0.442800 6 Li dyz 32 0.417344 2 H s + 113 0.419119 6 Li dxy 142 -0.362420 7 Li dxy + 87 0.348738 5 Li dyz 25 0.273226 1 Li dxy + 28 -0.267128 1 Li dyz 94 -0.230304 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999787D-01 + MO Center= -2.5D-02, -1.4D+00, -3.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.837958 2 H py 58 0.837393 4 H py + 53 -0.501185 4 H s 102 0.491778 6 Li s + 98 0.458657 6 Li s 142 -0.454660 7 Li dxy + 87 -0.449790 5 Li dyz 96 -0.398934 6 Li py + 116 0.374542 6 Li dyz 113 0.369825 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.587438D-01 + MO Center= -4.2D-01, -1.4D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.836215 2 H s 52 -2.822261 4 H s + 9 -1.744382 1 Li pz 7 1.704862 1 Li px + 29 -1.366447 1 Li dzz 24 1.354619 1 Li dxx + 97 -0.881430 6 Li pz 39 -0.873246 2 H pz + 57 0.864992 4 H px 95 0.863410 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.106481D-01 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.221848 2 H s 53 -1.217731 4 H s + 97 -1.047866 6 Li pz 95 1.035151 6 Li px + 112 -1.030344 6 Li dxx 117 1.034098 6 Li dzz + 32 1.008432 2 H s 52 -0.995182 4 H s + 37 0.802353 2 H px 59 -0.803511 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.222746D-01 + MO Center= -1.5D-01, -8.9D-01, -1.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.551355 1 Li s 52 -2.450365 4 H s + 32 -2.405905 2 H s 33 1.579020 2 H s + 53 1.560849 4 H s 98 -1.446059 6 Li s + 102 1.438710 6 Li s 14 -1.311021 1 Li s + 7 1.141891 1 Li px 9 1.111712 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.313422D-01 + MO Center= 7.3D-01, 4.1D+00, 7.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.553059 6 Li s 98 -1.582493 6 Li s + 53 1.357294 4 H s 33 1.326578 2 H s + 131 -0.952822 7 Li s 73 -0.947772 5 Li s + 6 0.763506 1 Li s 148 -0.728310 8 H s + 41 -0.714281 3 H s 42 0.667636 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.529188D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849105 3 H px 154 -0.849375 8 H px + 49 -0.844879 3 H pz 156 0.844813 8 H pz + 53 -0.316982 4 H s 33 0.309008 2 H s + 52 -0.267755 4 H s 32 0.264252 2 H s + 73 -0.160450 5 Li s 97 -0.161114 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.537258D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183606 3 H py 155 -1.184024 8 H py + 102 -0.501853 6 Li s 94 -0.387515 6 Li s + 73 0.380365 5 Li s 131 0.368932 7 Li s + 52 0.337786 4 H s 32 0.314251 2 H s + 14 -0.250950 1 Li s 10 0.187754 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.918480D-01 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.580031 5 Li s 123 1.579063 7 Li s + 94 -1.109610 6 Li s 69 0.988657 5 Li s + 127 0.991086 7 Li s 98 -0.984871 6 Li s + 115 0.985120 6 Li dyy 33 -0.970049 2 H s + 53 -0.969626 4 H s 59 0.696934 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.115094D+00 + MO Center= -3.6D-01, -1.4D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.936047 5 Li dxy 139 -0.908508 7 Li dyz + 136 -0.745354 7 Li dxy 81 0.740227 5 Li dyz + 110 -0.617640 6 Li dyz 107 0.590869 6 Li dxy + 84 -0.420246 5 Li dxy 145 0.409925 7 Li dyz + 87 -0.234097 5 Li dyz 142 0.234982 7 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.119189D+00 + MO Center= -1.2D-01, -1.4D+00, -7.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.839009 5 Li dxy 107 -0.838459 6 Li dxy + 139 0.833418 7 Li dyz 110 -0.819558 6 Li dyz + 136 0.640483 7 Li dxy 81 0.620576 5 Li dyz + 113 0.415669 6 Li dxy 116 0.407845 6 Li dyz + 84 -0.382131 5 Li dxy 145 -0.380721 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127341D+00 + MO Center= -7.1D-01, -1.5D+00, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.916918 6 Li s 98 1.502005 6 Li s + 102 -1.502124 6 Li s 33 -1.008325 2 H s + 53 -0.796820 4 H s 137 0.761470 7 Li dxz + 95 -0.700808 6 Li px 79 0.667349 5 Li dxz + 115 -0.659587 6 Li dyy 140 0.649581 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.130629D+00 + MO Center= -4.4D-01, -1.5D+00, -8.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.352205 4 H s 33 2.274565 2 H s + 131 1.697854 7 Li s 73 -1.650071 5 Li s + 52 -1.093284 4 H s 32 1.043783 2 H s + 79 0.943450 5 Li dxz 137 -0.883504 7 Li dxz + 97 -0.839291 6 Li pz 95 0.764559 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.134267D+00 + MO Center= 1.5D-01, -1.4D+00, 1.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.998697 6 Li dxy 110 0.990192 6 Li dyz + 78 0.966300 5 Li dxy 139 0.946072 7 Li dyz + 102 0.768827 6 Li s 113 -0.611542 6 Li dxy + 116 -0.599295 6 Li dyz 84 -0.482806 5 Li dxy + 145 -0.470313 7 Li dyz 73 -0.346184 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140244D+00 + MO Center= 2.5D-03, -1.4D+00, 1.9D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.953756 7 Li dyz 78 0.942749 5 Li dxy + 110 0.903006 6 Li dyz 107 -0.886543 6 Li dxy + 145 0.499832 7 Li dyz 84 -0.497188 5 Li dxy + 81 -0.416457 5 Li dyz 136 0.405802 7 Li dxy + 116 -0.345902 6 Li dyz 113 0.338001 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143732D+00 + MO Center= -5.4D-01, -1.5D+00, -5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.129413 1 Li s 14 -3.916439 1 Li s + 10 1.961804 1 Li s 27 -1.635798 1 Li dyy + 73 1.563875 5 Li s 131 1.558028 7 Li s + 24 -0.893815 1 Li dxx 65 -0.887331 5 Li s + 123 -0.885584 7 Li s 29 -0.879690 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146141D+00 + MO Center= 3.3D-01, -1.3D+00, 3.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.526515 6 Li s 6 -2.845473 1 Li s + 65 2.338284 5 Li s 123 2.327782 7 Li s + 98 2.001671 6 Li s 53 -1.904978 4 H s + 33 -1.889222 2 H s 102 -1.826116 6 Li s + 14 1.766177 1 Li s 115 -1.686022 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160884D+00 + MO Center= -1.8D-01, -1.4D+00, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.854339 2 H s 53 -2.862459 4 H s + 65 2.797007 5 Li s 123 -2.789431 7 Li s + 32 1.794183 2 H s 52 -1.796053 4 H s + 69 1.429602 5 Li s 127 -1.425043 7 Li s + 97 -0.975256 6 Li pz 82 -0.962945 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167154D+00 + MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.206111 5 Li dyz 136 1.201746 7 Li dxy + 102 0.733040 6 Li s 87 -0.610364 5 Li dyz + 142 -0.605924 7 Li dxy 139 -0.522501 7 Li dyz + 78 -0.502987 5 Li dxy 107 0.466723 6 Li dxy + 110 0.459602 6 Li dyz 73 -0.362472 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175003D+00 + MO Center= 5.9D-01, -1.3D+00, 5.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898277 1 Li s 94 -1.840348 6 Li s + 108 1.785663 6 Li dxz 114 -1.520983 6 Li dxz + 123 1.457237 7 Li s 65 1.439777 5 Li s + 14 -1.342916 1 Li s 102 1.008784 6 Li s + 95 0.736062 6 Li px 97 0.724769 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179183D+00 + MO Center= -9.3D-02, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.070399 5 Li dyz 136 -1.060744 7 Li dxy + 110 0.857585 6 Li dyz 107 -0.837117 6 Li dxy + 87 -0.602670 5 Li dyz 142 0.597155 7 Li dxy + 116 -0.539214 6 Li dyz 113 0.522795 6 Li dxy + 139 0.332805 7 Li dyz 78 -0.319647 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191459D+00 + MO Center= -7.8D-01, -1.5D+00, -7.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.643417 5 Li s 123 -2.637016 7 Li s + 69 1.889733 5 Li s 127 -1.883263 7 Li s + 73 -1.732667 5 Li s 131 1.728986 7 Li s + 13 1.211294 1 Li pz 11 -1.193826 1 Li px + 86 -1.015060 5 Li dyy 144 1.012889 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196473D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351148 1 Li dxy 22 1.333676 1 Li dyz + 25 -0.778395 1 Li dxy 28 -0.767872 1 Li dyz + 14 -0.432076 1 Li s 94 -0.411146 6 Li s + 6 0.364529 1 Li s 102 0.357450 6 Li s + 20 -0.332722 1 Li dxz 27 -0.272738 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205339D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.248840 6 Li s 6 -3.745443 1 Li s + 10 -1.802090 1 Li s 112 -1.775349 6 Li dxx + 117 -1.777800 6 Li dzz 115 -1.685827 6 Li dyy + 27 1.664073 1 Li dyy 65 -1.613599 5 Li s + 26 -1.591285 1 Li dxz 123 -1.588993 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244625D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.425259 1 Li dyz 19 1.402558 1 Li dxy + 28 0.967739 1 Li dyz 25 -0.951463 1 Li dxy + 145 0.382095 7 Li dyz 84 -0.377455 5 Li dxy + 87 0.222607 5 Li dyz 142 -0.217732 7 Li dxy + 67 0.204410 5 Li py 125 -0.204339 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.276037D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.899002 5 Li s 131 -1.897314 7 Li s + 17 1.171648 1 Li pz 15 -1.151257 1 Li px + 53 -0.930438 4 H s 33 0.924642 2 H s + 23 0.890632 1 Li dzz 18 -0.881764 1 Li dxx + 32 -0.870650 2 H s 52 0.873606 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330611D+00 + MO Center= -7.8D-01, -1.3D+00, -7.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.074188 5 Li s 123 5.036360 7 Li s + 14 4.160236 1 Li s 6 -3.607274 1 Li s + 94 -2.060993 6 Li s 73 -1.839147 5 Li s + 131 -1.820307 7 Li s 27 1.721200 1 Li dyy + 26 1.509823 1 Li dxz 33 -1.414414 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344203D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.429547 3 H s 148 -6.428381 8 H s + 49 2.801356 3 H pz 156 2.801791 8 H pz + 47 2.779218 3 H px 154 2.779638 8 H px + 14 1.642698 1 Li s 65 1.292485 5 Li s + 123 1.287323 7 Li s 149 -1.037096 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411462D+00 + MO Center= -4.4D-01, -1.4D+00, -4.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.411279 7 Li s 65 5.378302 5 Li s + 94 -3.378645 6 Li s 146 -2.169629 7 Li dzz + 83 -2.158105 5 Li dxx 86 -2.003237 5 Li dyy + 144 -2.012484 7 Li dyy 141 -1.935936 7 Li dxx + 88 -1.924807 5 Li dzz 98 -1.932618 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.451955D+00 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.788955 5 Li s 123 -9.829619 7 Li s + 83 -3.580534 5 Li dxx 88 -3.583874 5 Li dzz + 141 3.587636 7 Li dxx 146 3.597188 7 Li dzz + 86 -3.350508 5 Li dyy 144 3.361066 7 Li dyy + 82 -2.076242 5 Li dzz 135 2.079939 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.507820D+00 + MO Center= -5.1D-01, -1.5D+00, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.989779 5 Li s 123 11.958900 7 Li s + 6 7.555920 1 Li s 94 6.439035 6 Li s + 88 -4.884670 5 Li dzz 141 -4.866466 7 Li dxx + 33 4.726984 2 H s 53 4.736510 4 H s + 83 -4.132670 5 Li dxx 86 -4.122754 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535665D+00 + MO Center= 5.0D-01, -1.3D+00, 4.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.202388 6 Li s 112 -6.951010 6 Li dxx + 117 -6.948402 6 Li dzz 115 -6.249264 6 Li dyy + 6 6.144742 1 Li s 123 -5.929274 7 Li s + 65 -5.857312 5 Li s 109 -3.654763 6 Li dyy + 90 -3.402168 6 Li s 106 -3.020225 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542824D+00 + MO Center= -4.4D-01, -1.5D+00, -4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.465869 5 Li s 123 -12.447077 7 Li s + 88 -4.581392 5 Li dzz 141 4.568300 7 Li dxx + 83 -4.219555 5 Li dxx 146 4.222628 7 Li dzz + 86 -3.979859 5 Li dyy 144 3.975483 7 Li dyy + 80 -2.369865 5 Li dyy 138 2.367706 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631171D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.318037 1 Li s 24 -7.755377 1 Li dxx + 29 -7.764979 1 Li dzz 94 -7.723202 6 Li s + 27 -6.464380 1 Li dyy 21 -3.975332 1 Li dyy + 2 -3.656002 1 Li s 112 3.537681 6 Li dxx + 117 3.521946 6 Li dzz 18 -3.244523 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.249650D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.004144 6 Li s 148 -1.433782 8 H s + 41 -1.425295 3 H s 73 -1.419961 5 Li s + 131 -1.397385 7 Li s 53 1.184048 4 H s + 33 1.168201 2 H s 40 1.120522 3 H s + 147 1.125146 8 H s 42 1.042652 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368375D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711837 3 H s 148 -3.703207 8 H s + 102 2.099011 6 Li s 42 -1.972690 3 H s + 149 1.972259 8 H s 14 -1.654764 1 Li s + 150 -1.368419 8 H s 43 1.334702 3 H s + 40 -1.100668 3 H s 147 1.095630 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430844D+00 + MO Center= -9.8D-03, -1.4D+00, -2.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.962520 2 H s 52 4.965916 4 H s + 31 -2.219088 2 H s 51 -2.221010 4 H s + 68 -1.648029 5 Li pz 124 -1.638489 7 Li px + 33 1.384681 2 H s 53 1.384847 4 H s + 95 1.315974 6 Li px 97 1.297193 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.447085D+00 + MO Center= 3.2D-03, -1.4D+00, -3.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.935732 2 H s 52 -4.928259 4 H s + 31 -2.168830 2 H s 51 2.165967 4 H s + 97 -1.668258 6 Li pz 95 1.642705 6 Li px + 68 1.457117 5 Li pz 124 -1.453350 7 Li px + 33 1.399837 2 H s 53 -1.393518 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.237369D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.960977 6 Li s 41 -0.561361 3 H s + 148 -0.548682 8 H s 46 -0.518267 3 H pz + 153 0.520112 8 H pz 44 -0.514181 3 H px + 151 0.515987 8 H px 98 -0.438990 6 Li s + 73 -0.429888 5 Li s 131 -0.427704 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543819D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.753605 7 Li s 73 0.744022 5 Li s + 44 0.594283 3 H px 46 -0.590118 3 H pz + 151 0.590138 8 H px 153 -0.585940 8 H pz + 47 -0.285835 3 H px 49 0.283835 3 H pz + 154 -0.282522 8 H px 156 0.280484 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564209D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398843 6 Li s 53 -1.144008 4 H s + 33 -1.135591 2 H s 45 -0.827175 3 H py + 152 -0.830770 8 H py 48 0.407523 3 H py + 155 0.407066 8 H py 99 -0.343680 6 Li px + 14 0.340076 1 Li s 101 -0.337661 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698131D+00 + MO Center= -2.3D-03, -1.4D+00, -1.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877030 2 H py 55 -0.877401 4 H py + 38 -0.551772 2 H py 58 0.552009 4 H py + 116 0.133406 6 Li dyz 113 -0.129561 6 Li dxy + 142 0.103701 7 Li dxy 87 -0.102449 5 Li dyz + 28 0.075267 1 Li dyz 34 -0.074798 2 H px + + Vector 145 Occ=0.000000D+00 E= 3.722588D+00 + MO Center= -3.8D-03, -1.4D+00, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881086 2 H py 55 0.880110 4 H py + 38 -0.570302 2 H py 58 -0.569634 4 H py + 96 0.148357 6 Li py 53 0.136215 4 H s + 142 0.135001 7 Li dxy 87 0.134162 5 Li dyz + 98 -0.134356 6 Li s 113 -0.103782 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825756D+00 + MO Center= -7.7D-02, -1.4D+00, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.502468 1 Li s 36 -0.842781 2 H pz + 54 -0.819622 4 H px 39 0.633592 2 H pz + 57 0.616284 4 H px 10 -0.608859 1 Li s + 9 0.580604 1 Li pz 7 0.571570 1 Li px + 32 -0.514114 2 H s 52 -0.499170 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.837364D+00 + MO Center= 1.9D-02, -1.4D+00, -5.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.927287 5 Li s 131 0.919545 7 Li s + 54 -0.913395 4 H px 36 0.886654 2 H pz + 52 -0.718488 4 H s 32 0.698060 2 H s + 57 0.693726 4 H px 39 -0.673288 2 H pz + 7 0.633103 1 Li px 9 -0.624000 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848850D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646294 8 H px 44 0.642572 3 H px + 153 0.641861 8 H pz 46 -0.638162 3 H pz + 47 -0.467159 3 H px 154 0.468769 8 H px + 49 0.463945 3 H pz 156 -0.465563 8 H pz + 73 0.076413 5 Li s 131 -0.071489 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849589D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901664 3 H py 152 -0.896921 8 H py + 48 -0.655991 3 H py 155 0.651771 8 H py + 102 0.210717 6 Li s 73 -0.149159 5 Li s + 131 -0.144626 7 Li s 151 0.092747 8 H px + 52 -0.090961 4 H s 44 -0.089820 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.995561D+00 + MO Center= 1.2D-02, -1.4D+00, -7.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.221962 5 Li s 123 -1.173444 7 Li s + 56 -0.934855 4 H pz 34 0.901149 2 H px + 59 0.851546 4 H pz 37 -0.821076 2 H px + 73 -0.444866 5 Li s 131 0.445650 7 Li s + 86 -0.367135 5 Li dyy 144 0.352224 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003919D+00 + MO Center= 1.4D-02, -1.4D+00, 8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.874490 6 Li s 123 -1.311741 7 Li s + 65 -1.263120 5 Li s 34 0.831607 2 H px + 56 0.800895 4 H pz 115 -0.792605 6 Li dyy + 37 -0.762163 2 H px 59 -0.734012 4 H pz + 117 -0.603807 6 Li dzz 112 -0.595540 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316619D+00 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124897 6 Li s 65 2.945928 5 Li s + 123 2.942217 7 Li s 6 -1.558160 1 Li s + 33 -0.962382 2 H s 53 -0.963241 4 H s + 89 -0.929641 6 Li s 60 -0.853090 5 Li s + 118 -0.851925 7 Li s 90 0.742049 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338070D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.335184 7 Li s 65 3.317883 5 Li s + 118 1.142450 7 Li s 60 -1.136188 5 Li s + 119 -0.911717 7 Li s 61 0.906529 5 Li s + 73 0.856063 5 Li s 131 -0.855935 7 Li s + 83 -0.830522 5 Li dxx 144 0.833999 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371837D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.297428 1 Li s 65 1.636443 5 Li s + 123 1.602742 7 Li s 1 -1.236393 1 Li s + 102 -1.037848 6 Li s 2 1.021933 1 Li s + 98 0.855515 6 Li s 27 -0.823804 1 Li dyy + 24 -0.770962 1 Li dxx 29 -0.770452 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427950D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.641988 1 Li s 94 2.643673 6 Li s + 89 -1.196463 6 Li s 90 1.074420 6 Li s + 1 -0.859189 1 Li s 106 -0.710460 6 Li dxx + 111 -0.710249 6 Li dzz 27 -0.689286 1 Li dyy + 102 0.673524 6 Li s 24 -0.669663 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 6.039586D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642743 3 H s 148 -1.644395 8 H s + 49 0.935642 3 H pz 156 0.934936 8 H pz + 47 0.928254 3 H px 154 0.927545 8 H px + 46 -0.822194 3 H pz 153 -0.821357 8 H pz + 44 -0.815703 3 H px 151 -0.814862 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781772D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781438D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586974 5 Li s 61 0.436815 5 Li s + 118 0.586917 7 Li s 119 0.436833 7 Li s + 123 0.069321 7 Li s 33 0.054803 2 H s + 131 -0.050868 7 Li s 141 -0.039770 7 Li dxx + 146 -0.034416 7 Li dzz 144 -0.032117 7 Li dyy + 98 -0.029860 6 Li s 32 0.028250 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780733D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781343D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436774 7 Li s + 60 0.586916 5 Li s 61 0.436830 5 Li s + 65 0.069392 5 Li s 53 0.054452 4 H s + 73 -0.051113 5 Li s 88 -0.039852 5 Li dzz + 83 -0.034319 5 Li dxx 86 -0.032130 5 Li dyy + 98 -0.029104 6 Li s 52 0.028197 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771942D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772023D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434281 6 Li s + 89 0.587385 6 Li s 90 0.434265 6 Li s + 94 0.075073 6 Li s 33 0.048502 2 H s + 53 0.048470 4 H s 112 -0.045705 6 Li dxx + 117 -0.045694 6 Li dzz 115 -0.037644 6 Li dyy + 102 -0.030905 6 Li s 32 0.025875 2 H s Vector 4 Occ=1.000000D+00 E=-1.751613D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432845 1 Li s + 1 0.587405 1 Li s 2 0.432861 1 Li s + 6 0.100172 1 Li s 24 -0.049378 1 Li dxx + 29 -0.049483 1 Li dzz 27 -0.041060 1 Li dyy + 14 -0.039414 1 Li s 98 -0.027176 6 Li s + 10 0.025580 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.416112D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366104D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246472 3 H s 148 0.247168 8 H s - 102 0.209254 6 Li s 42 0.199894 3 H s - 40 0.182325 3 H s 147 0.181673 8 H s - 149 0.178265 8 H s + 41 0.247210 3 H s 148 0.247545 8 H s + 42 0.191891 3 H s 40 0.182196 3 H s + 147 0.181864 8 H s 149 0.182651 8 H s + 102 0.148622 6 Li s 73 -0.066956 5 Li s + 131 -0.065332 7 Li s 98 0.058516 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900459D-01 - MO Center= -7.0D-02, -1.3D+00, -1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.900201D-01 + MO Center= -3.7D-02, -1.4D+00, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.351493 4 H s 32 0.346337 2 H s - 51 0.166710 4 H s 31 0.164266 2 H s - 6 0.161996 1 Li s + 32 0.349291 2 H s 52 0.348522 4 H s + 31 0.165689 2 H s 51 0.165408 4 H s + 6 0.163341 1 Li s 94 0.145264 6 Li s + 30 0.115737 2 H s 50 0.115543 4 H s + 90 -0.084426 6 Li s 65 0.080894 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.629191D-01 - MO Center= -9.6D-02, -1.3D+00, -8.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.630028D-01 + MO Center= -3.2D-02, -1.4D+00, -4.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.374223 2 H s 52 -0.368363 4 H s - 31 0.186830 2 H s 51 -0.184617 4 H s + 32 0.370227 2 H s 52 -0.370667 4 H s + 31 0.185722 2 H s 51 -0.185990 4 H s + 65 -0.127613 5 Li s 123 0.127352 7 Li s + 30 0.124443 2 H s 50 -0.124627 4 H s + 61 0.058157 5 Li s 119 -0.058053 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580376D-01 - MO Center= -1.6D-01, -1.7D+00, -1.8D+00, r^2= 2.1D+01 + Vector 8 Occ=0.000000D+00 E=-1.580819D-01 + MO Center= -1.0D+00, -1.5D+00, -9.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.515036 5 Li s 65 0.472372 5 Li s - 127 0.399585 7 Li s 123 0.355432 7 Li s - 102 -0.323448 6 Li s 73 0.272128 5 Li s - 53 -0.243157 4 H s 68 -0.206528 5 Li pz - 33 -0.176365 2 H s + 127 0.465519 7 Li s 69 0.458058 5 Li s + 123 0.422341 7 Li s 65 0.414902 5 Li s + 102 -0.313646 6 Li s 33 -0.220131 2 H s + 53 -0.215538 4 H s 131 0.187359 7 Li s + 124 -0.182588 7 Li px 68 -0.180252 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549260D-01 - MO Center= -1.7D+00, -1.7D+00, -8.5D-02, r^2= 2.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.550908D-01 + MO Center= -8.5D-01, -1.5D+00, -9.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.558339 7 Li s 73 -0.492440 5 Li s - 123 0.468632 7 Li s 127 0.462797 7 Li s - 65 -0.356196 5 Li s 69 -0.338084 5 Li s - 33 -0.258393 2 H s 15 0.236786 1 Li px - 17 -0.231172 1 Li pz 124 -0.227852 7 Li px + 73 0.545259 5 Li s 131 -0.540995 7 Li s + 65 0.420273 5 Li s 123 -0.413301 7 Li s + 69 0.407751 5 Li s 127 -0.400079 7 Li s + 17 0.240165 1 Li pz 15 -0.235513 1 Li px + 53 -0.232915 4 H s 33 0.228845 2 H s - Vector 10 Occ=0.000000D+00 E=-1.446754D-01 - MO Center= 1.6D+00, -5.4D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.458095D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.677597 6 Li s 14 -0.549095 1 Li s - 102 0.337453 6 Li s 94 0.319432 6 Li s - 10 -0.202149 1 Li s 6 -0.194949 1 Li s - 99 0.164030 6 Li px 101 0.154917 6 Li pz + 98 0.772614 6 Li s 14 -0.548759 1 Li s + 102 0.375034 6 Li s 94 0.271576 6 Li s + 10 -0.256537 1 Li s 6 -0.176402 1 Li s + 95 0.146017 6 Li px 97 0.144268 6 Li pz + 114 0.130475 6 Li dxz 99 0.122683 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.249986D-01 - MO Center= -1.8D-01, -1.8D+00, -2.7D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.252845D-01 + MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.474257 6 Li s 14 -0.416326 1 Li s - 98 -0.369727 6 Li s 100 0.326077 6 Li py - 53 0.243432 4 H s 33 0.234738 2 H s - 71 0.201675 5 Li py 129 0.190938 7 Li py + 100 0.339988 6 Li py 98 -0.301042 6 Li s + 102 0.297765 6 Li s 14 -0.261232 1 Li s + 71 0.200328 5 Li py 129 0.200894 7 Li py + 53 0.167962 4 H s 33 0.162454 2 H s + 12 0.126935 1 Li py 67 0.117655 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.226152D-01 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229668D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.004578 1 Li s 10 0.945074 1 Li s - 131 -0.424672 7 Li s 73 -0.394678 5 Li s - 33 -0.225015 2 H s 53 -0.223964 4 H s - 6 0.184619 1 Li s 70 -0.180462 5 Li px - 130 -0.176469 7 Li pz + 14 1.135927 1 Li s 10 0.906812 1 Li s + 73 -0.441343 5 Li s 131 -0.439841 7 Li s + 33 -0.281464 2 H s 53 -0.281367 4 H s + 6 0.211609 1 Li s 70 -0.179464 5 Li px + 130 -0.179557 7 Li pz 95 0.145389 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081818D-01 - MO Center= 1.3D-01, -1.1D+00, 9.9D-02, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.081077D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.602604 4 H s 33 0.577951 2 H s - 101 -0.462174 6 Li pz 99 0.451463 6 Li px - 73 -0.337062 5 Li s 131 0.324175 7 Li s - 70 0.314020 5 Li px 130 -0.309335 7 Li pz - 105 -0.194859 6 Li pz 103 0.192260 6 Li px + 33 0.585355 2 H s 53 -0.583208 4 H s + 101 -0.452729 6 Li pz 99 0.445368 6 Li px + 70 0.329053 5 Li px 130 -0.326983 7 Li pz + 73 -0.296060 5 Li s 131 0.294487 7 Li s + 105 -0.155811 6 Li pz 103 0.152637 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036496D-01 - MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037654D-01 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.469167 5 Li py 129 -0.463711 7 Li py - 131 -0.277913 7 Li s 73 0.267934 5 Li s - 67 0.182023 5 Li py 125 -0.181510 7 Li py + 71 0.500006 5 Li py 129 -0.501087 7 Li py + 131 -0.428860 7 Li s 73 0.422485 5 Li s + 67 0.192932 5 Li py 125 -0.193480 7 Li py + 17 0.154669 1 Li pz 15 -0.153844 1 Li px + 63 0.090481 5 Li py 121 -0.090602 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.946568D-02 - MO Center= 1.3D-01, -7.4D-01, 1.5D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985694D-02 + MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.180306 6 Li s 33 -1.427238 2 H s - 53 -1.407629 4 H s 14 -0.812083 1 Li s - 98 0.734080 6 Li s 100 -0.667834 6 Li py - 43 0.615431 3 H s 150 -0.546825 8 H s - 69 0.542827 5 Li s 127 0.527255 7 Li s + 33 0.974192 2 H s 53 0.965916 4 H s + 100 0.865505 6 Li py 43 -0.659601 3 H s + 150 0.578967 8 H s 98 -0.523581 6 Li s + 14 -0.468406 1 Li s 12 -0.368351 1 Li py + 127 -0.367823 7 Li s 69 -0.365502 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.539184D-02 - MO Center= 4.5D-01, -8.8D-01, 4.7D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.725935D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.566670 1 Li s 102 -1.214912 6 Li s - 100 -0.954877 6 Li py 98 0.901766 6 Li s - 12 0.397776 1 Li py 73 -0.348226 5 Li s - 104 -0.347837 6 Li py 131 -0.320787 7 Li s - 10 -0.295416 1 Li s 72 -0.291423 5 Li pz + 102 2.742262 6 Li s 14 -1.862472 1 Li s + 33 -0.923226 2 H s 53 -0.927122 4 H s + 103 -0.538029 6 Li px 105 -0.528481 6 Li pz + 69 0.499475 5 Li s 127 0.497642 7 Li s + 100 0.479271 6 Li py 72 0.475454 5 Li pz - Vector 17 Occ=0.000000D+00 E=-7.684179D-02 - MO Center= 3.3D-01, -7.9D-01, 4.2D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645229D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.197738 7 Li s 14 -1.954863 1 Li s - 53 1.525876 4 H s 73 -1.478535 5 Li s - 17 -1.374829 1 Li pz 33 -1.183571 2 H s - 101 0.926261 6 Li pz 15 0.856294 1 Li px - 134 -0.736302 7 Li pz 127 0.656316 7 Li s + 131 -2.971397 7 Li s 73 2.924139 5 Li s + 33 1.471945 2 H s 53 -1.475033 4 H s + 17 1.245163 1 Li pz 15 -1.207719 1 Li px + 101 -0.821664 6 Li pz 99 0.806135 6 Li px + 134 0.693461 7 Li pz 127 -0.688354 7 Li s - Vector 18 Occ=0.000000D+00 E=-7.655039D-02 - MO Center= 2.7D-01, 1.8D-02, 9.2D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.436748D-02 + MO Center= -4.4D-01, -5.6D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.717283 1 Li s 73 -3.172961 5 Li s - 131 -1.691499 7 Li s 15 1.104795 1 Li px - 43 1.031611 3 H s 33 -1.008096 2 H s - 150 -0.988416 8 H s 99 -0.665346 6 Li px - 76 -0.642469 5 Li pz 102 -0.626391 6 Li s + 14 8.076788 1 Li s 73 -3.025935 5 Li s + 131 -2.985705 7 Li s 102 -1.486410 6 Li s + 15 1.182795 1 Li px 17 1.150125 1 Li pz + 33 -0.871519 2 H s 53 -0.842213 4 H s + 76 -0.703592 5 Li pz 132 -0.691458 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.124303D-02 - MO Center= 5.3D-02, 5.2D-01, 1.0D-01, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.172553D-02 + MO Center= 7.9D-02, 9.9D-03, 7.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.296260 6 Li s 131 -1.732808 7 Li s - 73 -1.717251 5 Li s 14 0.862569 1 Li s - 12 -0.649033 1 Li py 150 0.644498 8 H s - 103 -0.523198 6 Li px 76 -0.517668 5 Li pz - 132 -0.518269 7 Li px 105 -0.502630 6 Li pz + 102 4.977591 6 Li s 73 -1.534962 5 Li s + 131 -1.519387 7 Li s 14 -1.383624 1 Li s + 12 -0.880427 1 Li py 150 0.848672 8 H s + 43 -0.810062 3 H s 103 -0.780978 6 Li px + 105 -0.765914 6 Li pz 16 -0.605792 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.707211D-02 - MO Center= 8.6D-01, -3.7D-01, 8.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.503006D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.419067 6 Li s 131 -1.004390 7 Li s - 73 -0.975990 5 Li s 12 0.926538 1 Li py - 150 0.760611 8 H s 98 -0.719771 6 Li s - 43 -0.588602 3 H s 16 0.520716 1 Li py - 129 -0.480850 7 Li py 71 -0.473023 5 Li py + 102 6.223280 6 Li s 14 -4.078315 1 Li s + 150 0.886823 8 H s 12 0.764573 1 Li py + 43 -0.760151 3 H s 73 -0.683984 5 Li s + 103 -0.663729 6 Li px 105 -0.655887 6 Li pz + 131 -0.654200 7 Li s 15 -0.601569 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.028883D-02 - MO Center= 1.3D-01, -1.7D+00, 7.3D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.095483D-02 + MO Center= -9.1D-02, -7.7D-01, -9.9D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.915519 1 Li s 102 -2.412283 6 Li s - 98 1.669280 6 Li s 33 -1.656047 2 H s - 53 -1.639407 4 H s 43 -1.117512 3 H s - 150 0.849670 8 H s 103 0.645070 6 Li px - 105 0.646354 6 Li pz 17 0.576986 1 Li pz + 102 3.536768 6 Li s 98 2.842696 6 Li s + 14 -2.124057 1 Li s 33 -1.933319 2 H s + 53 -1.929766 4 H s 43 -1.107541 3 H s + 99 -0.903632 6 Li px 101 -0.899160 6 Li pz + 150 0.760472 8 H s 73 -0.751031 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.593594D-02 - MO Center= 5.5D-01, -8.7D-01, 1.5D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.607463D-02 + MO Center= 4.7D-01, -9.5D-01, 4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.717016 5 Li s 131 -7.643471 7 Li s - 105 1.786105 6 Li pz 103 -1.720534 6 Li px - 76 1.587714 5 Li pz 132 -1.581700 7 Li px - 127 -1.528159 7 Li s 69 1.472688 5 Li s - 17 1.436635 1 Li pz 15 -1.409498 1 Li px + 73 8.654224 5 Li s 131 -8.663318 7 Li s + 17 1.879805 1 Li pz 15 -1.849809 1 Li px + 76 1.779840 5 Li pz 132 -1.771614 7 Li px + 105 1.745234 6 Li pz 103 -1.715911 6 Li px + 69 1.514452 5 Li s 127 -1.512047 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.425752D-02 - MO Center= -1.4D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.384222D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.607904 7 Li s 102 -1.469865 6 Li s - 14 -1.348210 1 Li s 73 1.211586 5 Li s - 17 -0.618327 1 Li pz 69 -0.547883 5 Li s - 53 0.375030 4 H s 10 0.360202 1 Li s - 33 0.359103 2 H s 123 -0.353593 7 Li s + 102 4.563558 6 Li s 73 -2.594203 5 Li s + 131 -2.506874 7 Li s 10 -0.948468 1 Li s + 103 -0.840660 6 Li px 105 -0.831957 6 Li pz + 98 0.701403 6 Li s 150 0.515063 8 H s + 14 -0.483528 1 Li s 43 -0.484577 3 H s - Vector 24 Occ=0.000000D+00 E=-4.961383D-02 - MO Center= -8.1D-01, -1.7D+00, -1.4D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.021099D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.572944 7 Li s 73 9.332128 5 Li s - 17 3.037339 1 Li pz 15 -2.658818 1 Li px - 132 -2.198490 7 Li px 76 2.152348 5 Li pz - 69 1.850253 5 Li s 74 -1.654344 5 Li px - 127 -1.650176 7 Li s 105 1.557051 6 Li pz + 102 13.392014 6 Li s 14 -9.237921 1 Li s + 98 3.192805 6 Li s 103 -2.674627 6 Li px + 105 -2.623701 6 Li pz 10 -2.453466 1 Li s + 73 -2.122878 5 Li s 150 2.127568 8 H s + 43 -2.109055 3 H s 131 -1.967409 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.931859D-02 - MO Center= -8.0D-01, -9.3D-01, -1.0D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.875325D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.634907 1 Li s 73 -2.436853 5 Li s - 102 -2.272815 6 Li s 150 1.774660 8 H s - 43 -1.692643 3 H s 10 -1.482349 1 Li s - 131 1.369823 7 Li s 15 1.223349 1 Li px - 127 0.823479 7 Li s 104 0.678548 6 Li py + 73 8.057884 5 Li s 131 -8.090754 7 Li s + 17 2.592882 1 Li pz 15 -2.571747 1 Li px + 76 1.904908 5 Li pz 132 -1.892340 7 Li px + 69 1.775063 5 Li s 127 -1.773208 7 Li s + 134 1.462042 7 Li pz 74 -1.425001 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.642952D-02 - MO Center= 3.2D-02, -4.6D-01, -7.8D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.754931D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.661794 1 Li s 73 -6.978539 5 Li s - 131 -5.173729 7 Li s 102 -3.022724 6 Li s - 10 2.797021 1 Li s 150 1.875183 8 H s - 43 -1.732421 3 H s 15 1.702745 1 Li px - 74 1.663405 5 Li px 134 1.369184 7 Li pz + 14 4.308674 1 Li s 131 -3.088662 7 Li s + 73 -2.895068 5 Li s 10 2.848226 1 Li s + 98 1.250807 6 Li s 134 1.125303 7 Li pz + 33 -1.111321 2 H s 53 -1.107568 4 H s + 74 1.084573 5 Li px 102 1.022135 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.600041D-02 - MO Center= 2.0D-01, -1.3D+00, 7.2D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462900D-02 + MO Center= 5.5D-01, -1.2D+00, 4.8D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.448123 7 Li s 73 18.654377 5 Li s - 17 6.586738 1 Li pz 15 -6.419475 1 Li px - 134 3.235963 7 Li pz 74 -2.984474 5 Li px - 132 -2.632025 7 Li px 76 2.557301 5 Li pz - 103 -2.526438 6 Li px 105 2.514547 6 Li pz + 73 20.576883 5 Li s 131 -20.530409 7 Li s + 17 7.143898 1 Li pz 15 -7.051258 1 Li px + 134 3.521446 7 Li pz 74 -3.493563 5 Li px + 76 2.826526 5 Li pz 132 -2.766991 7 Li px + 105 2.535135 6 Li pz 103 -2.514012 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.314190D-02 - MO Center= -7.3D-01, -1.2D+00, -8.8D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.278799D-02 + MO Center= -7.1D-01, -1.5D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.243353 7 Li s 73 6.840506 5 Li s - 17 3.003296 1 Li pz 15 -2.784992 1 Li px - 134 1.670380 7 Li pz 74 -1.604691 5 Li px - 75 0.949676 5 Li py 133 -0.912104 7 Li py - 14 0.850539 1 Li s 132 -0.635763 7 Li px + 73 2.743174 5 Li s 131 -2.744150 7 Li s + 15 -1.423700 1 Li px 17 1.344841 1 Li pz + 133 -1.109476 7 Li py 75 1.093793 5 Li py + 74 -0.727532 5 Li px 134 0.715779 7 Li pz + 33 -0.416714 2 H s 53 0.397155 4 H s - Vector 29 Occ=0.000000D+00 E=-4.092969D-02 - MO Center= -1.1D-01, 1.7D-01, -5.5D-02, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.827994D-02 + MO Center= 4.5D-01, -1.4D+00, 4.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 41.817577 1 Li s 102 -32.920068 6 Li s - 103 5.886745 6 Li px 105 5.771300 6 Li pz - 10 5.604965 1 Li s 15 5.097345 1 Li px - 17 4.994809 1 Li pz 131 -4.478398 7 Li s - 73 -4.430749 5 Li s 16 3.618996 1 Li py + 14 40.053000 1 Li s 102 -19.095222 6 Li s + 73 -10.430803 5 Li s 131 -10.375776 7 Li s + 10 5.873238 1 Li s 15 4.518028 1 Li px + 17 4.434409 1 Li pz 103 3.772887 6 Li px + 105 3.719500 6 Li pz 98 -3.635899 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.625060D-02 - MO Center= -6.8D-01, -6.9D-01, -6.9D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.572288D-02 + MO Center= -9.2D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.351900 1 Li s 131 -9.772050 7 Li s - 73 -9.214424 5 Li s 102 7.596868 6 Li s - 10 2.003000 1 Li s 132 -1.980777 7 Li px - 76 -1.923988 5 Li pz 43 1.609376 3 H s - 69 -1.577470 5 Li s 127 -1.551386 7 Li s + 102 13.808067 6 Li s 73 -5.511572 5 Li s + 131 -5.428769 7 Li s 98 4.249646 6 Li s + 14 -3.244720 1 Li s 15 -1.839830 1 Li px + 17 -1.843368 1 Li pz 104 -1.798258 6 Li py + 53 -1.767998 4 H s 33 -1.754475 2 H s - Vector 31 Occ=0.000000D+00 E=-3.423101D-02 - MO Center= -4.0D-01, -2.2D+00, -3.3D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.144189D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.146971 1 Li s 102 -23.554848 6 Li s - 98 -5.655941 6 Li s 17 3.859818 1 Li pz - 104 3.531423 6 Li py 15 3.473053 1 Li px - 103 3.181656 6 Li px 105 3.173378 6 Li pz - 10 2.240668 1 Li s 53 2.221843 4 H s + 14 20.280571 1 Li s 73 -10.238247 5 Li s + 131 -9.958531 7 Li s 76 -3.589529 5 Li pz + 132 -3.532292 7 Li px 15 3.472048 1 Li px + 17 3.306134 1 Li pz 98 -2.764453 6 Li s + 16 1.407471 1 Li py 10 1.191352 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.234484D-02 - MO Center= -9.4D-01, -1.8D+00, -9.8D-01, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.856984D-02 + MO Center= 3.5D-01, 2.0D-01, 2.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.823896 6 Li s 131 -13.679279 7 Li s - 73 -12.415367 5 Li s 14 7.760490 1 Li s - 132 -4.540701 7 Li px 76 -4.467014 5 Li pz - 105 -2.634699 6 Li pz 103 -2.559988 6 Li px - 98 -1.785495 6 Li s 104 -1.596391 6 Li py + 102 28.098478 6 Li s 14 -16.885831 1 Li s + 131 -5.913180 7 Li s 103 -5.226678 6 Li px + 105 -5.152710 6 Li pz 73 -4.846259 5 Li s + 53 3.857650 4 H s 33 3.750370 2 H s + 15 -3.399369 1 Li px 17 -2.877252 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820424D-02 - MO Center= -7.2D-01, -1.2D+00, -6.2D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.758037D-02 + MO Center= -1.7D+00, -4.1D-01, -1.6D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.380516 1 Li s 102 -6.875584 6 Li s - 16 -3.726179 1 Li py 17 2.469638 1 Li pz - 133 2.419600 7 Li py 75 2.339132 5 Li py - 15 2.110211 1 Li px 131 -1.620168 7 Li s - 103 1.466943 6 Li px 105 1.303127 6 Li pz + 102 25.875406 6 Li s 14 -20.697815 1 Li s + 131 -4.139468 7 Li s 103 -3.693985 6 Li px + 105 -3.650262 6 Li pz 15 -3.415403 1 Li px + 16 -3.330266 1 Li py 98 3.191740 6 Li s + 17 -2.177190 1 Li pz 132 -2.133314 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.749726D-02 - MO Center= 9.3D-01, -9.0D-01, 7.7D-01, r^2= 8.4D+01 + Vector 34 Occ=0.000000D+00 E=-2.653867D-02 + MO Center= -4.0D-01, -2.1D+00, -4.4D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.041281 5 Li s 131 -8.170045 7 Li s - 15 -7.006697 1 Li px 17 6.899403 1 Li pz - 105 -4.756130 6 Li pz 103 4.574551 6 Li px - 74 -4.392989 5 Li px 134 4.210604 7 Li pz - 53 1.668540 4 H s 33 -1.599275 2 H s + 98 -4.623859 6 Li s 14 4.330570 1 Li s + 53 3.713730 4 H s 33 3.596193 2 H s + 16 -3.131761 1 Li py 131 -2.884605 7 Li s + 75 2.234419 5 Li py 133 2.238001 7 Li py + 69 -1.900016 5 Li s 127 -1.903447 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.625986D-02 - MO Center= 1.3D+00, -1.2D+00, 7.0D-01, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.566465D-02 + MO Center= 1.3D+00, -1.4D+00, 1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.335154 6 Li s 98 -7.609090 6 Li s - 131 -6.886954 7 Li s 53 4.896960 4 H s - 33 4.642809 2 H s 14 -3.207328 1 Li s - 10 3.006323 1 Li s 103 -2.992144 6 Li px - 69 -2.746721 5 Li s 127 -2.628234 7 Li s + 73 20.802545 5 Li s 131 -20.668494 7 Li s + 17 11.591208 1 Li pz 15 -11.172079 1 Li px + 134 6.116416 7 Li pz 74 -6.033582 5 Li px + 103 3.562492 6 Li px 105 -3.265178 6 Li pz + 33 -2.228972 2 H s 53 2.062983 4 H s - Vector 36 Occ=0.000000D+00 E=-2.563831D-02 - MO Center= -2.0D+00, -2.4D+00, -1.5D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.462239D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.994146 5 Li s 131 -51.665621 7 Li s - 17 20.936969 1 Li pz 15 -20.587586 1 Li px - 74 -8.152132 5 Li px 134 8.125124 7 Li pz - 76 7.912347 5 Li pz 132 -7.698418 7 Li px - 105 3.713182 6 Li pz 103 -3.231802 6 Li px + 73 49.135779 5 Li s 131 -49.015657 7 Li s + 17 19.087932 1 Li pz 15 -18.622715 1 Li px + 76 7.788193 5 Li pz 132 -7.628764 7 Li px + 134 6.893983 7 Li pz 74 -6.743921 5 Li px + 105 4.853024 6 Li pz 103 -4.573669 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.411140D-02 - MO Center= 3.2D-01, -1.3D+00, 3.2D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.194199D-02 + MO Center= 4.7D-01, -1.2D+00, 4.1D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.270472 1 Li s 131 -19.035095 7 Li s - 73 -18.117357 5 Li s 102 -8.099366 6 Li s - 134 4.789347 7 Li pz 10 -4.682770 1 Li s - 74 4.584114 5 Li px 132 -3.547990 7 Li px - 76 -3.422447 5 Li pz 17 3.003181 1 Li pz + 14 46.039958 1 Li s 73 -22.880529 5 Li s + 131 -22.443104 7 Li s 74 5.772197 5 Li px + 134 5.760989 7 Li pz 76 -4.519428 5 Li pz + 132 -4.365301 7 Li px 10 -3.706135 1 Li s + 98 2.378639 6 Li s 15 1.861706 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.203954D-02 - MO Center= -1.3D+00, -2.0D+00, -1.2D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026972D-02 + MO Center= -1.6D-01, -1.2D+00, -1.5D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.777274 6 Li s 131 -18.847134 7 Li s - 73 -18.226475 5 Li s 14 11.435440 1 Li s - 134 4.789480 7 Li pz 74 4.621051 5 Li px - 103 -4.355418 6 Li px 105 -4.279565 6 Li pz - 15 -3.623500 1 Li px 76 -3.419181 5 Li pz + 102 23.676661 6 Li s 131 -12.626725 7 Li s + 73 -12.382203 5 Li s 10 5.378315 1 Li s + 103 -4.661004 6 Li px 105 -4.589948 6 Li pz + 98 -4.313584 6 Li s 15 -3.906678 1 Li px + 17 -3.732211 1 Li pz 134 3.264522 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.829722D-02 - MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.707697D-02 + MO Center= -9.3D-01, -1.5D+00, -9.4D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -77.872850 7 Li s 73 75.734047 5 Li s - 17 40.311604 1 Li pz 15 -39.627479 1 Li px - 134 15.197149 7 Li pz 74 -14.763287 5 Li px - 76 6.028865 5 Li pz 132 -5.997327 7 Li px - 133 2.493803 7 Li py 75 -2.478600 5 Li py + 73 77.143689 5 Li s 131 -76.875618 7 Li s + 17 40.385784 1 Li pz 15 -39.739432 1 Li px + 74 -15.374317 5 Li px 134 15.432435 7 Li pz + 76 5.943286 5 Li pz 132 -5.665584 7 Li px + 105 -1.520116 6 Li pz 103 1.480992 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.104673D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.844025D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.790696 5 Li s 131 -23.881004 7 Li s - 17 13.222735 1 Li pz 15 -13.050026 1 Li px - 127 -6.067065 7 Li s 69 5.850524 5 Li s - 13 4.697255 1 Li pz 11 -4.618752 1 Li px - 74 -3.591928 5 Li px 134 3.560152 7 Li pz + 131 -25.195388 7 Li s 73 24.936088 5 Li s + 17 14.087541 1 Li pz 15 -13.797703 1 Li px + 69 5.954037 5 Li s 127 -5.935641 7 Li s + 13 4.646647 1 Li pz 11 -4.597297 1 Li px + 134 3.971648 7 Li pz 74 -3.894907 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.194157D-03 - MO Center= -1.0D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.188080D-03 + MO Center= -1.1D+00, -4.6D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.952852 1 Li s 131 -15.165935 7 Li s - 73 -13.989529 5 Li s 98 6.076345 6 Li s - 10 -4.445214 1 Li s 102 -3.612411 6 Li s - 17 3.170502 1 Li pz 134 3.145064 7 Li pz - 132 -2.944871 7 Li px 74 2.895057 5 Li px + 14 32.299175 1 Li s 73 -16.036865 5 Li s + 131 -15.355390 7 Li s 98 4.558673 6 Li s + 10 -4.008141 1 Li s 15 3.292205 1 Li px + 74 3.158232 5 Li px 76 -3.125228 5 Li pz + 134 3.092905 7 Li pz 132 -3.031046 7 Li px - Vector 42 Occ=0.000000D+00 E=-7.583407D-04 - MO Center= -7.2D-02, -1.9D+00, -1.6D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.164979D-03 + MO Center= -8.9D-02, -2.2D+00, -9.4D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.649408 1 Li s 73 -2.572376 5 Li s - 131 -2.368736 7 Li s 16 1.325781 1 Li py - 104 0.819366 6 Li py 12 -0.796825 1 Li py - 150 -0.766121 8 H s 98 0.757604 6 Li s - 100 -0.739742 6 Li py 71 -0.663396 5 Li py + 14 5.125828 1 Li s 73 -4.334341 5 Li s + 131 -3.958280 7 Li s 102 3.074735 6 Li s + 10 -1.510370 1 Li s 98 1.373613 6 Li s + 16 1.253691 1 Li py 76 -1.011750 5 Li pz + 132 -0.948179 7 Li px 150 -0.921639 8 H s - Vector 43 Occ=0.000000D+00 E= 8.547733D-03 - MO Center= -8.1D-01, -1.1D+00, -9.5D-01, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.309948D-03 + MO Center= 2.7D-01, 4.4D-01, 2.8D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.865386 1 Li s 102 -9.126328 6 Li s - 10 3.676537 1 Li s 98 2.710601 6 Li s - 33 -2.011623 2 H s 53 -2.002809 4 H s - 131 -1.790205 7 Li s 103 1.698816 6 Li px - 105 1.501937 6 Li pz 128 -1.471415 7 Li px + 102 20.053061 6 Li s 14 -16.974411 1 Li s + 103 -3.619133 6 Li px 105 -3.576181 6 Li pz + 10 -2.943848 1 Li s 98 -2.313110 6 Li s + 33 2.168750 2 H s 53 2.105655 4 H s + 127 -1.843043 7 Li s 69 -1.812076 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.246893D-02 - MO Center= -6.5D-01, -1.8D+00, -7.5D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.143676D-02 + MO Center= -3.1D-01, -5.1D-01, -2.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.432738 5 Li s 71 1.400364 5 Li py - 129 -1.378057 7 Li py 131 0.994371 7 Li s - 67 -0.925939 5 Li py 125 0.922576 7 Li py - 17 -0.898714 1 Li pz 75 -0.851924 5 Li py - 15 0.799180 1 Li px 133 0.786982 7 Li py + 102 17.655767 6 Li s 14 -14.475132 1 Li s + 98 3.907013 6 Li s 17 -3.238663 1 Li pz + 103 -3.211000 6 Li px 105 -3.067420 6 Li pz + 15 -2.878361 1 Li px 69 -2.844767 5 Li s + 127 -2.736081 7 Li s 72 -2.400797 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.302323D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.277127D-02 + MO Center= -7.7D-01, -1.1D+00, -7.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.224178 7 Li s 73 15.865679 5 Li s - 15 -12.608494 1 Li px 17 12.349316 1 Li pz - 74 -3.663012 5 Li px 134 3.657339 7 Li pz - 105 -3.554082 6 Li pz 127 -3.124958 7 Li s - 69 3.104724 5 Li s 103 2.930354 6 Li px + 131 -2.244271 7 Li s 73 2.107163 5 Li s + 15 -1.740081 1 Li px 17 1.671276 1 Li pz + 71 1.450106 5 Li py 129 -1.457027 7 Li py + 75 -0.986795 5 Li py 133 0.983457 7 Li py + 67 -0.955053 5 Li py 125 0.957138 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.585544D-02 - MO Center= 3.0D-01, -3.0D-01, 2.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.367563D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.853428 1 Li s 102 -15.944666 6 Li s - 131 -12.086536 7 Li s 73 -11.639876 5 Li s - 17 4.226965 1 Li pz 15 4.013291 1 Li px - 98 -3.710961 6 Li s 69 3.398516 5 Li s - 103 3.389719 6 Li px 105 3.201324 6 Li pz + 73 16.267871 5 Li s 131 -16.175335 7 Li s + 17 12.600127 1 Li pz 15 -12.430967 1 Li px + 74 -3.810532 5 Li px 134 3.802432 7 Li pz + 105 -3.251227 6 Li pz 127 -3.218383 7 Li s + 103 3.172535 6 Li px 69 3.145244 5 Li s - Vector 47 Occ=0.000000D+00 E= 1.862291D-02 - MO Center= 1.6D-01, 1.1D+00, 1.4D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.821241D-02 + MO Center= 4.2D-01, -1.1D+00, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.829541 6 Li s 73 -20.970431 5 Li s - 131 -18.809643 7 Li s 14 9.135291 1 Li s - 103 -4.718919 6 Li px 105 -4.735430 6 Li pz - 76 -4.333334 5 Li pz 132 -4.019493 7 Li px - 74 3.090552 5 Li px 134 2.801837 7 Li pz + 14 35.490029 1 Li s 73 -22.907029 5 Li s + 131 -22.989327 7 Li s 102 10.810111 6 Li s + 76 -5.239262 5 Li pz 132 -5.184348 7 Li px + 134 3.445032 7 Li pz 74 3.344489 5 Li px + 10 -3.032211 1 Li s 17 2.245916 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.188431D-02 - MO Center= -8.5D-01, -1.5D+00, -7.0D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.180358D-02 + MO Center= -6.0D-01, -1.1D+00, -6.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.448751 6 Li s 14 -31.275916 1 Li s - 98 -9.259074 6 Li s 10 6.205012 1 Li s - 103 -5.865978 6 Li px 105 -5.527611 6 Li pz - 15 -4.973308 1 Li px 17 -4.814652 1 Li pz - 131 -3.783511 7 Li s 104 -3.209549 6 Li py + 102 42.819808 6 Li s 14 -33.968869 1 Li s + 98 -8.358401 6 Li s 103 -7.119805 6 Li px + 105 -7.030924 6 Li pz 15 -5.878073 1 Li px + 17 -5.776806 1 Li pz 10 5.605122 1 Li s + 73 -4.644866 5 Li s 131 -4.629938 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.706661D-02 - MO Center= 1.4D-01, -1.3D+00, 2.1D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.581492D-02 + MO Center= 1.3D-01, -2.0D+00, 1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.753053 6 Li s 73 -7.965634 5 Li s - 131 -6.849784 7 Li s 103 -2.288601 6 Li px - 105 -2.220237 6 Li pz 104 -2.008522 6 Li py - 76 -1.967612 5 Li pz 132 -1.873845 7 Li px - 101 -1.433515 6 Li pz 99 -1.407319 6 Li px + 102 14.790408 6 Li s 131 -5.302349 7 Li s + 73 -4.924610 5 Li s 14 -4.365617 1 Li s + 103 -2.254276 6 Li px 105 -2.177964 6 Li pz + 98 -1.748227 6 Li s 100 1.736454 6 Li py + 104 -1.534427 6 Li py 132 -1.420850 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.955696D-02 - MO Center= -5.7D-01, -1.5D+00, -4.5D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.010104D-02 + MO Center= -5.2D-01, -1.5D+00, -5.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -28.913380 7 Li s 73 27.968842 5 Li s - 17 11.008292 1 Li pz 15 -10.633397 1 Li px - 127 5.644108 7 Li s 69 -5.537271 5 Li s - 132 -4.403744 7 Li px 76 4.328453 5 Li pz - 134 3.782839 7 Li pz 74 -3.583543 5 Li px + 73 30.436927 5 Li s 131 -30.229528 7 Li s + 17 11.801080 1 Li pz 15 -11.599570 1 Li px + 69 -5.897796 5 Li s 127 5.888735 7 Li s + 76 4.659781 5 Li pz 132 -4.555340 7 Li px + 134 4.019590 7 Li pz 74 -3.971998 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.154871D-02 - MO Center= -9.0D-01, -1.7D+00, -9.1D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.184945D-02 + MO Center= -9.0D-01, -1.5D+00, -8.9D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.987107 7 Li s 73 43.027548 5 Li s - 17 21.537366 1 Li pz 15 -21.142864 1 Li px - 134 8.463597 7 Li pz 74 -8.317712 5 Li px - 127 7.461723 7 Li s 69 -7.412274 5 Li s - 13 -6.352012 1 Li pz 11 6.175374 1 Li px + 73 43.980731 5 Li s 131 -43.862373 7 Li s + 17 21.953322 1 Li pz 15 -21.598805 1 Li px + 134 8.700826 7 Li pz 74 -8.647059 5 Li px + 69 -7.222306 5 Li s 127 7.200728 7 Li s + 13 -6.269059 1 Li pz 11 6.172311 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.108016D-02 - MO Center= -6.9D-01, -1.6D+00, -6.7D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.076771D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.339603 1 Li py 16 -2.108398 1 Li py - 8 -1.247646 1 Li py 100 -0.901221 6 Li py - 133 0.880410 7 Li py 75 0.869884 5 Li py - 129 -0.835862 7 Li py 71 -0.815813 5 Li py - 11 -0.674384 1 Li px 13 -0.604858 1 Li pz + 102 3.996338 6 Li s 12 -2.491639 1 Li py + 16 2.195767 1 Li py 131 -1.928361 7 Li s + 73 -1.918668 5 Li s 8 1.293438 1 Li py + 75 -0.997466 5 Li py 133 -0.997547 7 Li py + 100 0.970255 6 Li py 71 0.863251 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.413388D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.445033D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.918697 1 Li s 131 -14.671571 7 Li s - 73 -13.342339 5 Li s 10 -5.066090 1 Li s - 98 -5.090643 6 Li s 134 3.637998 7 Li pz - 53 3.583032 4 H s 33 3.544737 2 H s - 74 3.367195 5 Li px 127 2.740052 7 Li s + 14 27.716100 1 Li s 73 -15.376603 5 Li s + 131 -15.222197 7 Li s 10 -5.089471 1 Li s + 98 -4.997753 6 Li s 33 3.750749 2 H s + 53 3.740446 4 H s 74 3.728878 5 Li px + 134 3.738602 7 Li pz 102 3.473787 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.350875D-02 - MO Center= -2.5D-01, -1.4D+00, -2.2D-01, r^2= 1.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.337231D-02 + MO Center= -2.3D-01, -1.4D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.469928 2 H s 73 1.797779 5 Li s - 98 -1.681012 6 Li s 14 -1.442968 1 Li s - 10 1.305281 1 Li s 127 -1.219981 7 Li s - 53 1.126605 4 H s 102 -0.885869 6 Li s - 87 0.704543 5 Li dyz 142 -0.681649 7 Li dxy + 14 1.818365 1 Li s 33 -1.647326 2 H s + 53 -1.436345 4 H s 131 -1.407251 7 Li s + 98 1.369928 6 Li s 10 -1.167447 1 Li s + 127 1.035502 7 Li s 87 -0.789349 5 Li dyz + 142 0.789994 7 Li dxy 69 0.671107 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.690779D-02 - MO Center= 1.4D-01, -1.1D+00, -1.6D-01, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.650791D-02 + MO Center= -3.2D-02, -1.3D+00, -5.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.792884 6 Li s 53 9.430220 4 H s - 33 8.317644 2 H s 10 8.216733 1 Li s - 14 -8.018866 1 Li s 131 6.089698 7 Li s - 73 5.283739 5 Li s 69 -4.975756 5 Li s - 127 -4.220161 7 Li s 102 -3.071877 6 Li s + 14 10.614437 1 Li s 98 9.158839 6 Li s + 33 -8.721043 2 H s 53 -8.676095 4 H s + 10 -8.096431 1 Li s 69 4.962486 5 Li s + 127 4.952654 7 Li s 73 -4.524772 5 Li s + 131 -4.327778 7 Li s 99 -2.486428 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.003617D-02 - MO Center= -4.5D-01, -1.4D+00, -3.0D-01, r^2= 3.4D+01 + Vector 56 Occ=0.000000D+00 E= 6.046056D-02 + MO Center= -3.1D-01, -1.4D+00, -3.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.826090 2 H s 53 -11.244186 4 H s - 73 11.145480 5 Li s 131 -11.153492 7 Li s - 15 -6.796457 1 Li px 17 6.829177 1 Li pz - 127 -6.622615 7 Li s 69 6.231045 5 Li s - 128 -2.516961 7 Li px 72 2.431092 5 Li pz + 73 11.950101 5 Li s 131 -11.909864 7 Li s + 33 11.551381 2 H s 53 -11.523802 4 H s + 17 7.232378 1 Li pz 15 -7.121323 1 Li px + 69 6.438583 5 Li s 127 -6.404246 7 Li s + 72 2.514625 5 Li pz 128 -2.478726 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.051356D-02 - MO Center= -4.5D-01, 1.9D-02, -3.8D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.306276D-02 + MO Center= -7.4D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.252499 4 H s 33 6.126314 2 H s - 10 -4.292401 1 Li s 14 2.800655 1 Li s - 127 -2.069858 7 Li s 69 -2.042383 5 Li s - 150 -1.987155 8 H s 43 1.947376 3 H s - 11 -1.878682 1 Li px 13 -1.828853 1 Li pz + 33 9.946754 2 H s 53 9.982462 4 H s + 102 6.850856 6 Li s 10 -4.718532 1 Li s + 69 -3.371756 5 Li s 127 -3.331986 7 Li s + 73 -3.123117 5 Li s 131 -3.090336 7 Li s + 98 -2.778994 6 Li s 11 -2.222005 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.660254D-02 - MO Center= 2.0D-01, 4.3D-01, 1.6D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.829884D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.986818 6 Li s 33 8.239000 2 H s - 53 7.893971 4 H s 98 -4.106366 6 Li s - 73 -3.970482 5 Li s 131 -3.194182 7 Li s - 127 -2.858197 7 Li s 69 -2.521862 5 Li s - 43 -2.406881 3 H s 10 -2.125577 1 Li s + 102 5.445847 6 Li s 14 -3.106338 1 Li s + 150 -2.568290 8 H s 33 -2.349869 2 H s + 43 2.308889 3 H s 98 2.196559 6 Li s + 149 1.805516 8 H s 42 -1.729386 3 H s + 53 -1.615513 4 H s 73 -1.218647 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.404837D-02 - MO Center= -5.3D-01, -1.5D+00, -5.0D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.425099D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -7.144688 4 H s 33 6.980270 2 H s - 131 -5.719914 7 Li s 73 5.308044 5 Li s - 17 2.753963 1 Li pz 15 -2.695100 1 Li px - 68 1.566595 5 Li pz 65 1.540211 5 Li s - 97 -1.522225 6 Li pz 124 -1.512116 7 Li px + 53 -6.970516 4 H s 33 6.841433 2 H s + 131 -5.731341 7 Li s 73 5.619061 5 Li s + 15 -2.815076 1 Li px 17 2.767355 1 Li pz + 68 1.543620 5 Li pz 124 -1.515332 7 Li px + 65 1.504677 5 Li s 123 -1.486784 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.183426D-02 - MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.196942D-02 + MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.169767 7 Li s 69 10.112625 5 Li s - 53 -7.703897 4 H s 33 7.126863 2 H s - 13 6.242851 1 Li pz 11 -6.150601 1 Li px - 73 -5.495884 5 Li s 131 5.460133 7 Li s - 130 3.048397 7 Li pz 70 -2.983441 5 Li px + 69 10.198578 5 Li s 127 -10.122161 7 Li s + 53 -7.505078 4 H s 33 7.395039 2 H s + 11 -6.211272 1 Li px 13 6.204904 1 Li pz + 73 -5.602266 5 Li s 131 5.362832 7 Li s + 70 -3.025163 5 Li px 130 3.034450 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.544791D-02 - MO Center= 5.8D-02, 6.1D-01, 1.0D-01, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.541838D-02 + MO Center= 2.4D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.383958 6 Li s 150 -2.647494 8 H s - 43 2.264079 3 H s 98 2.235932 6 Li s - 33 -1.984617 2 H s 131 -1.721361 7 Li s - 149 1.583553 8 H s 127 1.437617 7 Li s - 42 -1.414177 3 H s 10 -1.388066 1 Li s + 102 8.611181 6 Li s 14 -6.589825 1 Li s + 150 -3.487603 8 H s 43 3.400360 3 H s + 149 1.946238 8 H s 42 -1.934818 3 H s + 98 1.901016 6 Li s 10 -1.634204 1 Li s + 103 -1.254072 6 Li px 131 -1.223098 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.006550D-01 - MO Center= -6.6D-01, -1.6D+00, -8.1D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.006820D-01 + MO Center= -7.4D-01, -1.5D+00, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.800826 5 Li dxy 145 -0.771086 7 Li dyz - 28 0.388459 1 Li dyz 25 -0.372878 1 Li dxy - 86 0.301086 5 Li dyy 85 -0.295806 5 Li dxz - 116 -0.291490 6 Li dyz 143 0.285716 7 Li dxz - 144 -0.278628 7 Li dyy 102 -0.262714 6 Li s + 84 0.954178 5 Li dxy 145 -0.955456 7 Li dyz + 127 0.429197 7 Li s 28 0.409231 1 Li dyz + 25 -0.402407 1 Li dxy 69 -0.385641 5 Li s + 33 -0.367933 2 H s 116 -0.299048 6 Li dyz + 113 0.294728 6 Li dxy 53 0.291412 4 H s - Vector 63 Occ=0.000000D+00 E= 1.262145D-01 - MO Center= 5.4D-02, -1.2D+00, 4.5D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252833D-01 + MO Center= 1.1D-01, -1.4D+00, 9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.950461 4 H s 33 -3.915815 2 H s - 10 3.604957 1 Li s 94 1.975890 6 Li s - 102 1.732606 6 Li s 95 -1.470196 6 Li px - 14 -1.456211 1 Li s 97 -1.422244 6 Li pz - 124 1.214322 7 Li px 68 1.190725 5 Li pz + 33 -3.936422 2 H s 53 -3.930477 4 H s + 10 3.859959 1 Li s 14 -2.016570 1 Li s + 94 1.955026 6 Li s 95 -1.556917 6 Li px + 97 -1.530535 6 Li pz 68 1.237298 5 Li pz + 124 1.228380 7 Li px 11 0.981319 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.340273D-01 - MO Center= -2.6D-01, -1.5D+00, -7.3D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.337580D-01 + MO Center= -5.0D-01, -1.5D+00, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.669226 2 H s 53 -3.938909 4 H s - 13 -2.673137 1 Li pz 11 2.498061 1 Li px - 69 -2.194851 5 Li s 127 2.134060 7 Li s - 130 -1.086577 7 Li pz 70 1.073173 5 Li px - 123 -1.052599 7 Li s 65 0.953232 5 Li s + 53 -4.314585 4 H s 33 4.279428 2 H s + 13 -2.651599 1 Li pz 11 2.611418 1 Li px + 69 -2.222023 5 Li s 127 2.223388 7 Li s + 130 -1.122867 7 Li pz 70 1.113005 5 Li px + 65 1.010510 5 Li s 123 -1.005692 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.400530D-01 - MO Center= -1.0D+00, -1.7D+00, -5.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403204D-01 + MO Center= -7.5D-01, -1.5D+00, -7.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.190891 4 H s 33 3.769704 2 H s - 10 -2.257233 1 Li s 14 1.444074 1 Li s - 98 -1.174482 6 Li s 11 -1.124339 1 Li px - 127 -1.067803 7 Li s 94 -1.046051 6 Li s - 102 -0.957652 6 Li s 145 -0.811507 7 Li dyz + 33 3.868810 2 H s 53 3.838573 4 H s + 10 -2.206830 1 Li s 94 -1.038766 6 Li s + 98 -1.030350 6 Li s 13 -0.967257 1 Li pz + 11 -0.946970 1 Li px 102 -0.951577 6 Li s + 69 -0.820617 5 Li s 127 -0.783099 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.438670D-01 - MO Center= -8.1D-01, -1.6D+00, -7.3D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.432732D-01 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.974179 6 Li s 73 -1.485339 5 Li s - 131 -1.401646 7 Li s 14 -0.946228 1 Li s - 145 -0.782962 7 Li dyz 84 -0.770974 5 Li dxy - 53 -0.679304 4 H s 33 -0.673369 2 H s - 98 0.633531 6 Li s 103 -0.618075 6 Li px + 102 2.805751 6 Li s 73 -1.253259 5 Li s + 131 -1.224127 7 Li s 84 -1.042494 5 Li dxy + 145 -1.034354 7 Li dyz 103 -0.477338 6 Li px + 105 -0.470393 6 Li pz 142 -0.457641 7 Li dxy + 25 0.452046 1 Li dxy 28 0.443696 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.673549D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668506D-01 + MO Center= -4.2D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.540468 6 Li s 73 -0.983225 5 Li s - 131 -0.954306 7 Li s 87 -0.913729 5 Li dyz - 142 -0.893429 7 Li dxy 145 0.765476 7 Li dyz - 84 0.744556 5 Li dxy 14 -0.478356 1 Li s - 43 -0.435773 3 H s 116 -0.422718 6 Li dyz + 102 1.940590 6 Li s 73 -1.228980 5 Li s + 131 -1.226939 7 Li s 87 -0.983504 5 Li dyz + 142 -0.968010 7 Li dxy 145 0.789905 7 Li dyz + 84 0.772757 5 Li dxy 14 0.668814 1 Li s + 113 -0.522119 6 Li dxy 116 -0.516486 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.836129D-01 - MO Center= 2.4D-01, -1.1D+00, 2.7D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.829361D-01 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.076321 6 Li dyz 113 1.066214 6 Li dxy - 142 0.693105 7 Li dxy 87 -0.679292 5 Li dyz - 112 -0.302230 6 Li dxx 117 0.282147 6 Li dzz - 85 0.276283 5 Li dxz 144 0.274099 7 Li dyy - 86 -0.267824 5 Li dyy 143 -0.268792 7 Li dxz + 116 -1.149241 6 Li dyz 113 1.129538 6 Li dxy + 142 0.840836 7 Li dxy 87 -0.836048 5 Li dyz + 84 -0.278840 5 Li dxy 145 0.265028 7 Li dyz + 28 0.244253 1 Li dyz 25 -0.241013 1 Li dxy + 71 -0.152365 5 Li py 129 0.152963 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983724D-01 - MO Center= -2.3D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981104D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.439384 6 Li s 53 -2.429566 4 H s - 33 -2.299670 2 H s 69 -1.557257 5 Li s - 102 -1.512721 6 Li s 127 -1.498775 7 Li s - 99 -1.350139 6 Li px 101 -1.345231 6 Li pz - 14 1.213514 1 Li s 85 1.148179 5 Li dxz + 98 4.903691 6 Li s 33 -3.073694 2 H s + 53 -3.068288 4 H s 14 1.966837 1 Li s + 102 -1.733490 6 Li s 99 -1.490353 6 Li px + 101 -1.467456 6 Li pz 127 -1.361310 7 Li s + 69 -1.350115 5 Li s 85 1.116573 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.138144D-01 - MO Center= -2.1D-01, -1.3D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.136306D-01 + MO Center= -4.5D-02, -1.3D+00, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.593381 4 H s 33 12.326881 2 H s - 98 -9.440463 6 Li s 14 -5.472558 1 Li s - 94 -4.019718 6 Li s 69 -3.399378 5 Li s - 127 -3.400602 7 Li s 6 -2.888001 1 Li s - 65 -2.674814 5 Li s 123 -2.599682 7 Li s + 33 12.303799 2 H s 53 12.230666 4 H s + 98 -9.755657 6 Li s 94 -4.242559 6 Li s + 14 -3.814210 1 Li s 102 3.616616 6 Li s + 69 -3.275254 5 Li s 127 -3.290601 7 Li s + 6 -2.756307 1 Li s 123 -2.639221 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.245210D-01 - MO Center= 3.2D-01, -1.1D+00, 3.1D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221571D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.774319 6 Li s 14 -4.537432 1 Li s - 53 -3.251821 4 H s 33 -2.992948 2 H s - 131 2.237968 7 Li s 73 2.125127 5 Li s - 52 -1.679733 4 H s 32 -1.535306 2 H s - 94 1.240463 6 Li s 99 -1.237376 6 Li px + 14 5.056263 1 Li s 98 -3.055811 6 Li s + 131 -2.152762 7 Li s 73 -2.119484 5 Li s + 69 1.792468 5 Li s 127 1.779067 7 Li s + 115 1.276041 6 Li dyy 32 1.180891 2 H s + 52 1.168428 4 H s 10 -1.129512 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.346811D-01 - MO Center= -3.2D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.348012D-01 + MO Center= -2.6D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.345183 7 Li s 73 6.081339 5 Li s - 17 4.571554 1 Li pz 15 -4.487160 1 Li px - 127 -2.817386 7 Li s 69 2.800710 5 Li s - 53 -2.288134 4 H s 33 2.211104 2 H s - 32 1.568105 2 H s 52 -1.509339 4 H s + 73 6.274625 5 Li s 131 -6.231356 7 Li s + 17 4.602513 1 Li pz 15 -4.529789 1 Li px + 69 2.860970 5 Li s 127 -2.866972 7 Li s + 33 2.321552 2 H s 53 -2.329044 4 H s + 52 -1.560629 4 H s 32 1.550079 2 H s - Vector 73 Occ=0.000000D+00 E= 2.453669D-01 - MO Center= -9.3D-01, -1.7D+00, -9.2D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.458955D-01 + MO Center= -9.5D-01, -1.5D+00, -9.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.862277 2 H s 53 -6.639893 4 H s - 131 5.010333 7 Li s 73 -4.918058 5 Li s - 69 2.858870 5 Li s 127 -2.872953 7 Li s - 52 -2.099764 4 H s 17 -1.975736 1 Li pz - 32 1.982911 2 H s 15 1.875487 1 Li px + 53 -6.661579 4 H s 33 6.617277 2 H s + 73 -5.151677 5 Li s 131 5.142311 7 Li s + 69 2.786797 5 Li s 127 -2.772795 7 Li s + 17 -2.062301 1 Li pz 15 2.033824 1 Li px + 32 1.966575 2 H s 52 -1.952117 4 H s - Vector 74 Occ=0.000000D+00 E= 2.539062D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519553D-01 + MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.555547 6 Li s 14 -1.185559 1 Li s - 25 -1.101341 1 Li dxy 113 -1.099511 6 Li dxy - 116 -1.095260 6 Li dyz 28 -1.057733 1 Li dyz - 98 0.823703 6 Li s 26 0.803836 1 Li dxz - 27 -0.783281 1 Li dyy 115 -0.747534 6 Li dyy + 102 2.107879 6 Li s 25 -1.545221 1 Li dxy + 28 -1.518524 1 Li dyz 113 -1.399043 6 Li dxy + 116 -1.384128 6 Li dyz 73 -0.962434 5 Li s + 131 -0.808829 7 Li s 8 -0.721192 1 Li py + 96 0.636939 6 Li py 105 -0.362541 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.763876D-01 - MO Center= -1.5D-01, -1.2D+00, -6.1D-02, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753641D-01 + MO Center= 1.1D-01, -1.3D+00, 8.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.836063 1 Li s 33 -5.475060 2 H s - 94 5.278690 6 Li s 32 -5.187509 2 H s - 52 -4.705720 4 H s 53 -4.574825 4 H s - 95 -3.499931 6 Li px 124 3.301894 7 Li px - 102 -3.259353 6 Li s 123 3.154891 7 Li s + 14 6.946209 1 Li s 94 5.383260 6 Li s + 52 -4.701129 4 H s 32 -4.640120 2 H s + 53 -4.429451 4 H s 33 -4.336754 2 H s + 102 -4.115896 6 Li s 95 -3.662151 6 Li px + 97 -3.640349 6 Li pz 68 3.071607 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.781613D-01 - MO Center= -9.9D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.782995D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.451371 1 Li dyz 25 1.417472 1 Li dxy - 145 -0.971445 7 Li dyz 84 0.953479 5 Li dxy - 87 -0.737228 5 Li dyz 142 0.684944 7 Li dxy - 53 0.675613 4 H s 29 0.516193 1 Li dzz - 52 0.479259 4 H s 24 -0.451306 1 Li dxx + 28 -1.609416 1 Li dyz 25 1.583582 1 Li dxy + 145 -1.059412 7 Li dyz 84 1.050308 5 Li dxy + 33 0.975626 2 H s 53 -0.819384 4 H s + 87 -0.679859 5 Li dyz 142 0.657351 7 Li dxy + 32 0.620835 2 H s 52 -0.521233 4 H s - Vector 77 Occ=0.000000D+00 E= 2.805615D-01 - MO Center= -7.3D-01, -1.7D+00, -8.8D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.806334D-01 + MO Center= -8.1D-01, -1.5D+00, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -9.401225 4 H s 33 9.095940 2 H s - 52 -6.059348 4 H s 32 5.738207 2 H s - 69 3.426056 5 Li s 97 -3.382034 6 Li pz - 95 3.351894 6 Li px 127 -3.283590 7 Li s - 68 3.213011 5 Li pz 124 -2.995160 7 Li px + 33 9.251711 2 H s 53 -9.193487 4 H s + 32 5.905295 2 H s 52 -5.856130 4 H s + 97 -3.382588 6 Li pz 127 -3.359619 7 Li s + 69 3.339365 5 Li s 95 3.339464 6 Li px + 124 -3.199761 7 Li px 68 3.173539 5 Li pz - Vector 78 Occ=0.000000D+00 E= 2.999843D-01 - MO Center= -4.8D-01, -1.4D+00, -3.9D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.975432D-01 + MO Center= -4.6D-01, -1.3D+00, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.749678 1 Li s 102 -11.642040 6 Li s - 10 -5.645309 1 Li s 6 -4.787129 1 Li s - 9 -3.825463 1 Li pz 7 -3.664648 1 Li px - 97 -3.047181 6 Li pz 94 2.987649 6 Li s - 95 -2.871780 6 Li px 98 2.848326 6 Li s + 14 15.694376 1 Li s 102 -11.555391 6 Li s + 10 -5.622341 1 Li s 6 -4.841610 1 Li s + 7 -3.950512 1 Li px 9 -3.869033 1 Li pz + 53 3.446554 4 H s 33 3.337408 2 H s + 114 2.873895 6 Li dxz 95 -2.841959 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.124071D-01 - MO Center= -5.9D-01, -1.6D+00, -6.4D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124456D-01 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.786225 2 H s 53 -6.782022 4 H s - 69 6.026307 5 Li s 127 -6.025789 7 Li s - 73 -5.493303 5 Li s 131 5.244276 7 Li s - 65 3.639179 5 Li s 123 -3.596036 7 Li s - 32 3.388092 2 H s 52 -3.336563 4 H s + 33 6.806831 2 H s 53 -6.781583 4 H s + 69 6.052729 5 Li s 127 -6.050719 7 Li s + 73 -5.307007 5 Li s 131 5.299071 7 Li s + 65 3.631453 5 Li s 123 -3.639611 7 Li s + 32 3.375031 2 H s 52 -3.362643 4 H s - Vector 80 Occ=0.000000D+00 E= 3.315498D-01 - MO Center= -4.0D-01, -7.8D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294682D-01 + MO Center= -4.2D-01, -5.6D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.663690 1 Li s 131 -6.569609 7 Li s - 73 -6.252351 5 Li s 10 -2.681879 1 Li s - 123 2.566733 7 Li s 65 2.437916 5 Li s - 26 2.002683 1 Li dxz 127 1.884000 7 Li s - 69 1.816391 5 Li s 102 1.744479 6 Li s + 14 11.250668 1 Li s 73 -6.563851 5 Li s + 131 -6.479565 7 Li s 10 -2.891676 1 Li s + 65 2.579233 5 Li s 123 2.542676 7 Li s + 26 1.936579 1 Li dxz 69 1.933984 5 Li s + 127 1.894473 7 Li s 68 1.592206 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.619669D-01 - MO Center= -1.1D-01, 2.9D-02, -3.2D-01, r^2= 2.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.582863D-01 + MO Center= 2.0D-01, 1.0D+00, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.164309 6 Li s 14 -6.457939 1 Li s - 53 6.237247 4 H s 33 4.540815 2 H s - 73 -3.273818 5 Li s 98 -3.224827 6 Li s - 69 -2.036112 5 Li s 127 -1.905328 7 Li s - 105 -1.845066 6 Li pz 103 -1.717471 6 Li px + 102 10.291561 6 Li s 131 -4.813269 7 Li s + 73 -4.065962 5 Li s 33 3.064471 2 H s + 53 2.731325 4 H s 98 -2.687850 6 Li s + 103 -1.776722 6 Li px 105 -1.702491 6 Li pz + 94 -1.607030 6 Li s 95 1.361747 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.621754D-01 - MO Center= -2.7D-01, -1.1D+00, -5.1D-01, r^2= 1.9D+01 + Vector 82 Occ=0.000000D+00 E= 3.620883D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.000379 6 Li s 131 -2.432292 7 Li s - 73 -2.071498 5 Li s 67 0.931780 5 Li py - 125 0.837255 7 Li py 10 -0.737342 1 Li s - 63 -0.738488 5 Li py 14 0.732861 1 Li s - 94 -0.690067 6 Li s 121 -0.684592 7 Li py + 14 6.380742 1 Li s 33 -4.745163 2 H s + 53 -4.620429 4 H s 73 -2.443923 5 Li s + 127 2.270012 7 Li s 6 -2.253957 1 Li s + 131 -2.262451 7 Li s 69 2.245468 5 Li s + 98 2.061792 6 Li s 10 -1.916841 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.629932D-01 - MO Center= 1.3D-01, 1.0D+00, 3.5D-01, r^2= 2.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.640995D-01 + MO Center= 1.8D-02, -2.0D-01, -2.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.063071 7 Li s 102 -10.400814 6 Li s - 53 4.141603 4 H s 33 -3.774681 2 H s - 15 3.487369 1 Li px 17 -2.491409 1 Li pz - 103 1.942858 6 Li px 52 1.892398 4 H s - 132 1.898651 7 Li px 95 -1.888367 6 Li px + 73 10.117873 5 Li s 102 -6.489250 6 Li s + 53 -4.998043 4 H s 131 -4.084846 7 Li s + 17 3.468071 1 Li pz 33 3.264718 2 H s + 15 -2.879668 1 Li px 97 -1.971715 6 Li pz + 52 -1.725716 4 H s 32 1.706241 2 H s - Vector 84 Occ=0.000000D+00 E= 3.640831D-01 - MO Center= -7.0D-02, -7.4D-01, -2.4D-01, r^2= 2.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.642052D-01 + MO Center= -3.6D-01, -1.0D+00, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.024810 5 Li s 131 -8.082586 7 Li s - 33 7.316815 2 H s 53 -5.781091 4 H s - 17 5.194172 1 Li pz 102 -5.077087 6 Li s - 15 -4.690684 1 Li px 32 2.850060 2 H s - 52 -2.547607 4 H s 97 -2.376023 6 Li pz + 131 12.989229 7 Li s 73 -9.449577 5 Li s + 33 -6.988473 2 H s 53 6.143684 4 H s + 15 5.133606 1 Li px 17 -4.910254 1 Li pz + 102 -3.761592 6 Li s 32 -2.728268 2 H s + 52 2.719991 4 H s 95 -2.481958 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.716019D-01 - MO Center= -6.9D-01, -1.6D+00, -6.3D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716524D-01 + MO Center= -6.3D-01, -1.4D+00, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.604556 1 Li s 10 2.419427 1 Li s - 94 -2.427888 6 Li s 102 -2.124901 6 Li s - 98 -2.047530 6 Li s 33 1.490734 2 H s - 6 1.190626 1 Li s 127 -1.184631 7 Li s - 53 1.126126 4 H s 29 -1.015809 1 Li dzz + 14 3.687649 1 Li s 94 -2.547005 6 Li s + 10 2.328952 1 Li s 98 -2.257426 6 Li s + 53 1.486882 4 H s 33 1.432916 2 H s + 73 -1.228440 5 Li s 131 -1.210470 7 Li s + 6 1.159088 1 Li s 69 -1.129168 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.733347D-01 - MO Center= -8.9D-01, -1.6D+00, -6.5D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731665D-01 + MO Center= -7.6D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.195644 7 Li py 67 1.132371 5 Li py - 121 0.854639 7 Li py 63 -0.806920 5 Li py - 129 0.730772 7 Li py 71 -0.687744 5 Li py - 28 0.534739 1 Li dyz 25 -0.528111 1 Li dxy - 124 0.316755 7 Li px 126 0.317413 7 Li pz + 67 1.239691 5 Li py 125 -1.235623 7 Li py + 63 -0.885358 5 Li py 121 0.882790 7 Li py + 71 -0.755543 5 Li py 129 0.753720 7 Li py + 28 0.572609 1 Li dyz 25 -0.566024 1 Li dxy + 145 0.292773 7 Li dyz 84 -0.291209 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.867006D-01 - MO Center= -2.9D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862897D-01 + MO Center= -5.3D-01, -1.5D+00, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.490473 6 Li s 33 -3.052785 2 H s - 53 -2.130238 4 H s 131 -1.973703 7 Li s - 94 -1.899899 6 Li s 73 -1.652310 5 Li s - 112 1.557523 6 Li dxx 115 1.558564 6 Li dyy - 117 1.376315 6 Li dzz 127 1.183029 7 Li s + 102 4.214860 6 Li s 33 -2.596817 2 H s + 53 -2.544817 4 H s 73 -2.055247 5 Li s + 131 -2.048780 7 Li s 94 -2.021511 6 Li s + 115 1.666873 6 Li dyy 112 1.577706 6 Li dxx + 117 1.564065 6 Li dzz 69 1.188913 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.893163D-01 - MO Center= -3.3D-01, -1.2D+00, 3.2D-01, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 3.891952D-01 + MO Center= 4.6D-02, -1.4D+00, 8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.109618 4 H s 33 -2.278751 2 H s - 11 -1.040444 1 Li px 13 0.759090 1 Li pz - 117 -0.747277 6 Li dzz 31 -0.700427 2 H s - 126 -0.692636 7 Li pz 51 0.682882 4 H s - 99 -0.639497 6 Li px 102 -0.611847 6 Li s + 53 -2.811403 4 H s 33 2.769639 2 H s + 11 0.917169 1 Li px 13 -0.902177 1 Li pz + 31 0.699834 2 H s 51 -0.696718 4 H s + 88 0.632697 5 Li dzz 99 0.635473 6 Li px + 101 -0.634063 6 Li pz 141 -0.632554 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.931345D-01 - MO Center= 6.4D-01, -7.3D-01, 6.4D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.923322D-01 + MO Center= 7.2D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.456066 6 Li py 92 -1.112217 6 Li py - 102 -1.051652 6 Li s 100 -1.019861 6 Li py - 104 0.554470 6 Li py 73 0.539952 5 Li s - 131 0.475063 7 Li s 97 -0.461420 6 Li pz - 8 -0.438912 1 Li py 95 -0.441051 6 Li px + 96 1.503155 6 Li py 102 1.310949 6 Li s + 92 -1.139668 6 Li py 100 -1.047791 6 Li py + 104 0.565737 6 Li py 131 -0.555742 7 Li s + 42 0.525118 3 H s 73 -0.514481 5 Li s + 8 -0.505002 1 Li py 43 -0.391476 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126154D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.124933D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.649516 1 Li py 12 -1.228641 1 Li py - 4 -1.191640 1 Li py 16 0.775947 1 Li py - 9 -0.445318 1 Li pz 7 -0.439142 1 Li px - 133 -0.394130 7 Li py 75 -0.390669 5 Li py - 102 0.374269 6 Li s 129 0.370797 7 Li py + 8 1.748935 1 Li py 12 -1.297881 1 Li py + 102 1.278403 6 Li s 4 -1.234865 1 Li py + 33 1.042528 2 H s 53 0.997095 4 H s + 16 0.818725 1 Li py 98 -0.521053 6 Li s + 95 0.469942 6 Li px 97 0.441290 6 Li pz - Vector 91 Occ=0.000000D+00 E= 4.150095D-01 - MO Center= -1.0D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145190D-01 + MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.901121 4 H s 33 5.608932 2 H s - 98 -3.389415 6 Li s 97 2.751603 6 Li pz - 95 2.624538 6 Li px 68 -2.191267 5 Li pz - 88 -2.121089 5 Li dzz 124 -2.105372 7 Li px - 141 -2.064008 7 Li dxx 117 -2.024548 6 Li dzz + 33 5.687165 2 H s 53 5.656367 4 H s + 98 -3.341590 6 Li s 95 2.800349 6 Li px + 97 2.738822 6 Li pz 68 -2.268422 5 Li pz + 124 -2.264091 7 Li px 88 -2.212687 5 Li dzz + 141 -2.205705 7 Li dxx 14 2.173695 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.255274D-01 - MO Center= -2.5D-01, -1.2D+00, -1.3D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256309D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.665187 2 H s 53 -4.878510 4 H s - 95 3.076654 6 Li px 97 -3.010842 6 Li pz - 32 2.883441 2 H s 52 -2.600274 4 H s - 127 -2.282760 7 Li s 73 -2.265407 5 Li s - 69 2.164517 5 Li s 131 2.079551 7 Li s + 53 -5.306783 4 H s 33 5.261425 2 H s + 97 -3.093063 6 Li pz 95 3.033168 6 Li px + 32 2.751015 2 H s 52 -2.760586 4 H s + 69 2.281094 5 Li s 131 2.288670 7 Li s + 73 -2.275460 5 Li s 127 -2.270622 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.437555D-01 - MO Center= -6.1D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.447140D-01 + MO Center= -6.8D-01, -1.3D+00, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.049862 4 H s 33 5.463367 2 H s - 26 -5.178889 1 Li dxz 98 -4.074106 6 Li s - 68 -3.014986 5 Li pz 124 -2.930925 7 Li px - 88 -2.519867 5 Li dzz 52 2.476807 4 H s - 141 -2.468685 7 Li dxx 146 -2.446354 7 Li dzz + 33 -5.818264 2 H s 53 -5.797288 4 H s + 26 5.652935 1 Li dxz 98 4.455829 6 Li s + 68 3.037657 5 Li pz 124 2.990852 7 Li px + 88 2.538027 5 Li dzz 141 2.501474 7 Li dxx + 146 2.506463 7 Li dzz 83 2.487626 5 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.592876D-01 - MO Center= 7.5D-01, 3.8D+00, 7.7D-01, r^2= 6.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.618800D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.327883 1 Li pz 32 1.297059 2 H s - 7 1.270473 1 Li px 52 -1.170409 4 H s - 33 0.839916 2 H s 13 0.825274 1 Li pz - 11 -0.810841 1 Li px 127 -0.630189 7 Li s - 131 -0.600874 7 Li s 53 -0.555386 4 H s + 32 2.352310 2 H s 52 -2.362647 4 H s + 9 -2.176808 1 Li pz 7 2.135221 1 Li px + 69 1.812193 5 Li s 127 -1.809334 7 Li s + 13 1.679188 1 Li pz 11 -1.655320 1 Li px + 33 1.563154 2 H s 53 -1.550834 4 H s - Vector 95 Occ=0.000000D+00 E= 4.700360D-01 - MO Center= -7.9D-01, -1.2D+00, -8.3D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.713334D-01 + MO Center= -5.2D-01, -1.0D-03, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.064216 7 Li s 73 6.947125 5 Li s - 33 -5.394140 2 H s 127 5.266492 7 Li s - 32 -5.163115 2 H s 69 -5.059879 5 Li s - 52 4.983327 4 H s 53 4.962123 4 H s - 7 -4.099526 1 Li px 9 3.999238 1 Li pz + 73 7.038470 5 Li s 131 -7.037763 7 Li s + 53 5.074817 4 H s 33 -5.042251 2 H s + 69 -4.917818 5 Li s 127 4.887791 7 Li s + 32 -4.670568 2 H s 52 4.689427 4 H s + 9 3.714631 1 Li pz 7 -3.641594 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.874836D-01 - MO Center= -4.2D-01, -5.7D-01, -3.8D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.913481D-01 + MO Center= -5.9D-01, -1.4D+00, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.433559 1 Li dzz 24 3.315523 1 Li dxx - 97 2.577675 6 Li pz 9 2.550667 1 Li pz - 95 2.267474 6 Li px 7 2.119831 1 Li px - 6 -1.981940 1 Li s 117 -1.982049 6 Li dzz - 102 1.915429 6 Li s 112 -1.874165 6 Li dxx + 24 3.709911 1 Li dxx 29 3.698278 1 Li dzz + 7 2.968606 1 Li px 9 2.883854 1 Li pz + 95 2.736406 6 Li px 97 2.666570 6 Li pz + 102 2.332661 6 Li s 112 -2.269962 6 Li dxx + 117 -2.224537 6 Li dzz 114 -2.099606 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.067635D-01 - MO Center= 5.8D-01, 2.5D+00, 6.1D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961120D-01 + MO Center= 7.3D-01, 3.5D+00, 7.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.370319 6 Li s 33 -4.661427 2 H s - 53 -4.626578 4 H s 94 2.320216 6 Li s - 99 -1.778223 6 Li px 101 -1.733262 6 Li pz - 10 -1.707744 1 Li s 124 1.498305 7 Li px - 68 1.464856 5 Li pz 112 -1.377563 6 Li dxx + 98 4.454020 6 Li s 53 -3.360342 4 H s + 33 -3.291671 2 H s 94 1.817907 6 Li s + 14 1.262700 1 Li s 99 -1.236261 6 Li px + 101 -1.213042 6 Li pz 6 1.078803 1 Li s + 102 -1.049071 6 Li s 68 1.028054 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.231706D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.657395 5 Li s 131 -3.640691 7 Li s + 68 -2.450339 5 Li pz 124 2.451401 7 Li px + 88 -2.400276 5 Li dzz 141 2.391376 7 Li dxx + 65 2.375527 5 Li s 123 -2.342743 7 Li s + 9 -2.107492 1 Li pz 7 2.079532 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.313500D-01 + MO Center= 3.3D-01, 9.9D-01, 3.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.204082 4 H s 33 7.144112 2 H s + 98 -5.504979 6 Li s 52 4.420906 4 H s + 32 4.396126 2 H s 112 -2.726641 6 Li dxx + 117 -2.723733 6 Li dzz 95 2.567724 6 Li px + 97 2.522432 6 Li pz 42 2.301075 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.355888D-01 + MO Center= 5.0D-01, 2.5D+00, 5.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.959196 6 Li s 33 5.153748 2 H s + 53 5.119132 4 H s 14 -4.230965 1 Li s + 32 3.464608 2 H s 52 3.443281 4 H s + 149 3.112904 8 H s 42 -2.916351 3 H s + 98 -2.905580 6 Li s 150 -2.494634 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.142097D-01 + MO Center= 1.0D-01, -1.4D+00, 6.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.326975 4 H s 32 9.238821 2 H s + 97 -3.752615 6 Li pz 95 3.656386 6 Li px + 53 -3.338626 4 H s 33 3.309097 2 H s + 65 3.308203 5 Li s 123 -3.280140 7 Li s + 68 3.064318 5 Li pz 124 -3.009089 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.323720D-01 + MO Center= 2.9D-02, -1.4D+00, 4.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.403928 2 H s 52 8.307775 4 H s + 94 -5.922518 6 Li s 68 -3.533403 5 Li pz + 124 -3.538122 7 Li px 6 -3.270596 1 Li s + 33 3.123398 2 H s 53 3.097100 4 H s + 95 3.075933 6 Li px 97 2.996770 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615698D-01 + MO Center= -2.4D-02, -1.4D+00, -3.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823392 2 H py 58 -0.821326 4 H py + 116 -0.438867 6 Li dyz 113 0.416548 6 Li dxy + 32 0.380328 2 H s 142 -0.366427 7 Li dxy + 87 0.354249 5 Li dyz 25 0.283823 1 Li dxy + 28 -0.278964 1 Li dyz 94 -0.207801 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948364D-01 + MO Center= -2.7D-02, -1.4D+00, -3.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838034 2 H py 58 0.837201 4 H py + 102 0.507222 6 Li s 53 -0.488940 4 H s + 142 -0.461142 7 Li dxy 87 -0.456505 5 Li dyz + 98 0.451955 6 Li s 96 -0.400115 6 Li py + 116 0.372276 6 Li dyz 113 0.368250 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.571833D-01 + MO Center= -4.4D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.121309 2 H s 52 -3.103651 4 H s + 9 -1.720949 1 Li pz 7 1.681766 1 Li px + 29 -1.394693 1 Li dzz 24 1.379735 1 Li dxx + 97 -1.018026 6 Li pz 95 0.999517 6 Li px + 33 0.886020 2 H s 53 -0.881726 4 H s + + Vector 106 Occ=0.000000D+00 E= 8.024297D-01 + MO Center= 1.4D-01, -1.4D+00, 1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.113011 2 H s 53 -1.110184 4 H s + 97 -1.059991 6 Li pz 95 1.046591 6 Li px + 112 -1.028315 6 Li dxx 117 1.032387 6 Li dzz + 32 1.012468 2 H s 52 -0.999910 4 H s + 65 -0.908207 5 Li s 123 0.899116 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.168853D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.401287 4 H s 32 2.360122 2 H s + 6 -2.154665 1 Li s 33 -1.770658 2 H s + 53 -1.755021 4 H s 102 -1.690130 6 Li s + 98 1.584627 6 Li s 14 1.407700 1 Li s + 7 -1.252959 1 Li px 9 -1.221567 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.309565D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.336120 6 Li s 98 -1.363948 6 Li s + 53 1.170971 4 H s 33 1.139917 2 H s + 73 -0.923344 5 Li s 131 -0.923930 7 Li s + 148 -0.746212 8 H s 41 -0.732009 3 H s + 42 0.671493 3 H s 49 0.647937 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.529179D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849149 3 H px 154 -0.849440 8 H px + 49 -0.845058 3 H pz 156 0.844991 8 H pz + 53 -0.305038 4 H s 33 0.297674 2 H s + 52 -0.265231 4 H s 32 0.261927 2 H s + 97 -0.155848 6 Li pz 73 -0.152283 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.536058D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179714 3 H py 155 -1.181950 8 H py + 102 -0.460763 6 Li s 94 -0.403433 6 Li s + 73 0.340199 5 Li s 131 0.328209 7 Li s + 52 0.291242 4 H s 32 0.267986 2 H s + 14 -0.215068 1 Li s 10 0.166508 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.768086D-01 + MO Center= -1.6D-01, -1.3D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.872937 5 Li s 123 1.873183 7 Li s + 69 1.089622 5 Li s 127 1.092488 7 Li s + 33 -1.027650 2 H s 53 -1.029090 4 H s + 98 -1.006133 6 Li s 94 -0.929530 6 Li s + 115 0.930779 6 Li dyy 86 -0.738796 5 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068133D+00 + MO Center= -6.5D-01, -1.5D+00, -5.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.948543 5 Li dxy 139 -0.950947 7 Li dyz + 136 -0.895477 7 Li dxy 81 0.868683 5 Li dyz + 145 0.424704 7 Li dyz 84 -0.421751 5 Li dxy + 142 0.348821 7 Li dxy 87 -0.339898 5 Li dyz + 110 -0.311180 6 Li dyz 107 0.306177 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074037D+00 + MO Center= -6.4D-01, -1.5D+00, -6.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.031895 5 Li dxy 139 1.006870 7 Li dyz + 81 0.835132 5 Li dyz 136 0.836173 7 Li dxy + 102 0.719183 6 Li s 84 -0.480543 5 Li dxy + 145 -0.470540 7 Li dyz 87 -0.335803 5 Li dyz + 142 -0.335765 7 Li dxy 14 -0.323524 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080524D+00 + MO Center= -7.9D-01, -1.5D+00, -6.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.845459 1 Li s 138 -0.662310 7 Li dyy + 80 -0.642689 5 Li dyy 14 -0.585795 1 Li s + 140 0.588154 7 Li dzz 77 0.583563 5 Li dxx + 137 0.516934 7 Li dxz 79 0.481655 5 Li dxz + 73 0.478360 5 Li s 131 0.432525 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.084748D+00 + MO Center= -6.6D-01, -1.5D+00, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.870705 5 Li s 131 -1.877608 7 Li s + 17 0.861603 1 Li pz 15 -0.848466 1 Li px + 33 -0.775220 2 H s 53 0.756374 4 H s + 79 -0.727082 5 Li dxz 137 0.718398 7 Li dxz + 80 0.665848 5 Li dyy 138 -0.646836 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.096014D+00 + MO Center= -6.1D-01, -1.5D+00, -5.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.997301 7 Li dyz 78 0.959780 5 Li dxy + 136 0.882715 7 Li dxy 81 -0.868615 5 Li dyz + 145 0.555929 7 Li dyz 84 -0.538206 5 Li dxy + 142 -0.417294 7 Li dxy 87 0.415113 5 Li dyz + 107 -0.393406 6 Li dxy 110 0.395313 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098620D+00 + MO Center= -5.5D-01, -1.5D+00, -6.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.994577 5 Li dyz 136 -0.962339 7 Li dxy + 78 0.918708 5 Li dxy 139 0.904587 7 Li dyz + 84 -0.486991 5 Li dxy 87 0.480847 5 Li dyz + 145 -0.477149 7 Li dyz 142 0.463001 7 Li dxy + 110 0.336687 6 Li dyz 107 0.328666 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113187D+00 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.062432 1 Li s 14 -3.787081 1 Li s + 10 2.209964 1 Li s 27 -1.371329 1 Li dyy + 73 1.359114 5 Li s 131 1.349883 7 Li s + 65 -1.218465 5 Li s 123 -1.205588 7 Li s + 79 -1.087174 5 Li dxz 102 1.068426 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121935D+00 + MO Center= 3.6D-01, -1.3D+00, 3.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.533195 6 Li s 53 -2.445395 4 H s + 33 -2.404715 2 H s 65 2.345525 5 Li s + 123 2.307928 7 Li s 98 2.217628 6 Li s + 102 -1.882116 6 Li s 115 -1.344559 6 Li dyy + 52 -1.205048 4 H s 32 -1.179643 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.125140D+00 + MO Center= -9.6D-02, -1.4D+00, -8.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.711293 2 H s 53 -3.691166 4 H s + 123 -3.499837 7 Li s 65 3.475534 5 Li s + 32 2.294731 2 H s 52 -2.282919 4 H s + 69 1.951124 5 Li s 127 -1.950735 7 Li s + 97 -1.336158 6 Li pz 95 1.320378 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.138169D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.310921 6 Li dxy 110 1.286070 6 Li dyz + 113 -0.784913 6 Li dxy 116 -0.768411 6 Li dyz + 102 0.717541 6 Li s 131 -0.436603 7 Li s + 136 0.434806 7 Li dxy 81 0.430535 5 Li dyz + 73 -0.426523 5 Li s 142 -0.314666 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151260D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.283054 6 Li dyz 107 1.252305 6 Li dxy + 116 0.661006 6 Li dyz 113 -0.640723 6 Li dxy + 81 -0.553730 5 Li dyz 136 0.550804 7 Li dxy + 142 -0.397950 7 Li dxy 87 0.395936 5 Li dyz + 19 -0.217329 1 Li dxy 22 0.198197 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152334D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.374309 1 Li dxy 22 1.353889 1 Li dyz + 25 -0.819291 1 Li dxy 28 -0.805148 1 Li dyz + 14 -0.364048 1 Li s 102 0.354995 6 Li s + 20 -0.251026 1 Li dxz 113 -0.246384 6 Li dxy + 21 0.236359 1 Li dyy 116 -0.235555 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.162158D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.850952 5 Li s 131 -1.835433 7 Li s + 69 -1.634400 5 Li s 127 1.630365 7 Li s + 123 1.340305 7 Li s 65 -1.330221 5 Li s + 13 -1.108105 1 Li pz 11 1.088744 1 Li px + 85 1.066770 5 Li dxz 9 -1.045814 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171502D+00 + MO Center= 2.6D-01, -1.3D+00, 2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.964889 1 Li s 94 1.628995 6 Li s + 108 1.625246 6 Li dxz 14 -1.214410 1 Li s + 114 -1.121374 6 Li dxz 112 -0.922629 6 Li dxx + 117 -0.901282 6 Li dzz 21 -0.883989 1 Li dyy + 10 -0.754682 1 Li s 24 -0.753984 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.186350D+00 + MO Center= -3.0D-01, -1.4D+00, -3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.858229 6 Li s 6 -4.397076 1 Li s + 14 2.545144 1 Li s 102 -1.807386 6 Li s + 115 -1.779022 6 Li dyy 10 -1.680199 1 Li s + 27 1.646940 1 Li dyy 117 -1.377626 6 Li dzz + 112 -1.358730 6 Li dxx 98 1.291497 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194463D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.419071 1 Li dyz 19 1.389985 1 Li dxy + 28 0.956782 1 Li dyz 25 -0.935899 1 Li dxy + 145 0.369558 7 Li dyz 84 -0.364842 5 Li dxy + 87 0.232084 5 Li dyz 142 -0.227966 7 Li dxy + 67 0.202454 5 Li py 125 -0.202972 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258419D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.955160 5 Li s 131 -1.948566 7 Li s + 17 1.181749 1 Li pz 15 -1.162715 1 Li px + 52 0.928080 4 H s 32 -0.920017 2 H s + 18 -0.906674 1 Li dxx 23 0.905970 1 Li dzz + 33 0.879992 2 H s 53 -0.877474 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.304159D+00 + MO Center= -7.5D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.432999 5 Li s 123 6.388338 7 Li s + 14 4.250045 1 Li s 94 -3.016041 6 Li s + 73 -1.981030 5 Li s 131 -1.976552 7 Li s + 86 -1.811100 5 Li dyy 144 -1.796371 7 Li dyy + 26 1.719555 1 Li dxz 83 -1.650401 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343785D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.529790 3 H s 148 -6.528781 8 H s + 49 2.844236 3 H pz 156 2.845595 8 H pz + 47 2.821750 3 H px 154 2.823105 8 H px + 42 1.044877 3 H s 149 -1.049810 8 H s + 14 1.039321 1 Li s 102 -0.899951 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390342D+00 + MO Center= -4.8D-01, -1.4D+00, -4.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.998505 7 Li s 65 4.912397 5 Li s + 6 2.448590 1 Li s 98 -2.250124 6 Li s + 146 -2.089452 7 Li dzz 83 -2.058398 5 Li dxx + 141 -1.925815 7 Li dxx 144 -1.919765 7 Li dyy + 86 -1.892466 5 Li dyy 88 -1.895717 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.422450D+00 + MO Center= -2.4D-01, -1.4D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -11.483343 7 Li s 65 11.423550 5 Li s + 88 -4.249510 5 Li dzz 141 4.259251 7 Li dxx + 146 4.157371 7 Li dzz 83 -4.134388 5 Li dxx + 86 -3.902670 5 Li dyy 144 3.918833 7 Li dyy + 33 -2.269289 2 H s 53 2.270875 4 H s + + Vector 133 Occ=0.000000D+00 E= 1.470935D+00 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.079274 5 Li s 123 13.019684 7 Li s + 88 -5.257567 5 Li dzz 141 -5.226900 7 Li dxx + 83 -4.520644 5 Li dxx 146 -4.504653 7 Li dzz + 86 -4.438746 5 Li dyy 144 -4.417407 7 Li dyy + 53 4.052545 4 H s 6 4.026488 1 Li s + + Vector 134 Occ=0.000000D+00 E= 1.503765D+00 + MO Center= -2.8D-01, -1.4D+00, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.110703 5 Li s 123 -11.128671 7 Li s + 88 -4.096017 5 Li dzz 141 4.094507 7 Li dxx + 83 -3.710904 5 Li dxx 146 3.725088 7 Li dzz + 86 -3.557159 5 Li dyy 144 3.562145 7 Li dyy + 80 -2.079859 5 Li dyy 138 2.083800 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529214D+00 + MO Center= 4.1D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.187332 6 Li s 6 11.058882 1 Li s + 112 -7.104686 6 Li dxx 117 -7.107409 6 Li dzz + 115 -6.446226 6 Li dyy 29 -3.985590 1 Li dzz + 24 -3.964591 1 Li dxx 27 -3.679554 1 Li dyy + 109 -3.625592 6 Li dyy 90 -3.479211 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585491D+00 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.774397 1 Li s 94 -10.648124 6 Li s + 24 -7.522883 1 Li dxx 29 -7.529115 1 Li dzz + 27 -6.366435 1 Li dyy 112 4.553633 6 Li dxx + 117 4.537416 6 Li dzz 21 -3.778078 1 Li dyy + 115 3.765991 6 Li dyy 2 -3.555944 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.249634D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.001076 6 Li s 41 -1.426046 3 H s + 148 -1.432976 8 H s 73 -1.423065 5 Li s + 131 -1.400194 7 Li s 53 1.179901 4 H s + 33 1.164163 2 H s 40 1.120761 3 H s + 147 1.124930 8 H s 42 1.042802 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368467D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711307 3 H s 148 -3.703172 8 H s + 102 2.106087 6 Li s 42 -1.972996 3 H s + 149 1.972943 8 H s 14 -1.655919 1 Li s + 150 -1.369493 8 H s 43 1.335574 3 H s + 40 -1.100442 3 H s 147 1.095795 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421189D+00 + MO Center= -8.3D-03, -1.4D+00, -2.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.964804 2 H s 52 4.968950 4 H s + 31 -2.219340 2 H s 51 -2.221619 4 H s + 68 -1.650566 5 Li pz 124 -1.640763 7 Li px + 33 1.385120 2 H s 53 1.385455 4 H s + 95 1.325758 6 Li px 97 1.307082 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.437474D+00 + MO Center= 4.1D-03, -1.4D+00, -2.6D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.944761 2 H s 52 -4.936428 4 H s + 31 -2.169260 2 H s 51 2.166041 4 H s + 97 -1.674219 6 Li pz 95 1.648861 6 Li px + 68 1.460729 5 Li pz 124 -1.457225 7 Li px + 33 1.407919 2 H s 53 -1.401507 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.237359D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.960339 6 Li s 41 -0.561293 3 H s + 148 -0.548720 8 H s 46 -0.518253 3 H pz + 153 0.520128 8 H pz 44 -0.514167 3 H px + 151 0.516003 8 H px 98 -0.438557 6 Li s + 73 -0.430984 5 Li s 131 -0.428742 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543893D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.753992 7 Li s 73 0.744380 5 Li s + 44 0.594374 3 H px 46 -0.590209 3 H pz + 151 0.590046 8 H px 153 -0.585849 8 H pz + 47 -0.285901 3 H px 49 0.283901 3 H pz + 154 -0.282452 8 H px 156 0.280416 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564255D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.397962 6 Li s 53 -1.142900 4 H s + 33 -1.134498 2 H s 45 -0.827315 3 H py + 152 -0.830589 8 H py 48 0.407612 3 H py + 155 0.406930 8 H py 99 -0.343508 6 Li px + 14 0.339650 1 Li s 101 -0.337490 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696337D+00 + MO Center= -8.4D-04, -1.4D+00, -1.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876358 2 H py 55 -0.878009 4 H py + 38 -0.550661 2 H py 58 0.551736 4 H py + 116 0.133182 6 Li dyz 113 -0.129246 6 Li dxy + 142 0.103099 7 Li dxy 87 -0.102048 5 Li dyz + 28 0.076119 1 Li dyz 25 -0.075047 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720404D+00 + MO Center= -5.3D-03, -1.4D+00, -9.6D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881608 2 H py 55 0.879473 4 H py + 38 -0.569712 2 H py 58 -0.568331 4 H py + 96 0.148247 6 Li py 53 0.135735 4 H s + 142 0.134727 7 Li dxy 87 0.133756 5 Li dyz + 98 -0.134119 6 Li s 113 -0.103438 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818560D+00 + MO Center= -6.5D-02, -1.4D+00, -3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.475463 1 Li s 36 -0.835759 2 H pz + 54 -0.822976 4 H px 39 0.626811 2 H pz + 57 0.617414 4 H px 10 -0.602814 1 Li s + 7 0.576605 1 Li px 9 0.578414 1 Li pz + 32 -0.528410 2 H s 52 -0.521475 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.831438D+00 + MO Center= 7.8D-03, -1.4D+00, -4.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.937379 5 Li s 131 0.931351 7 Li s + 54 -0.907237 4 H px 36 0.889885 2 H pz + 52 -0.730102 4 H s 32 0.714972 2 H s + 57 0.687829 4 H px 39 -0.674446 2 H pz + 7 0.626281 1 Li px 9 -0.623679 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848857D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646445 8 H px 44 0.642558 3 H px + 153 0.642018 8 H pz 46 -0.638154 3 H pz + 47 -0.467169 3 H px 154 0.468855 8 H px + 49 0.463959 3 H pz 156 -0.465653 8 H pz + 73 0.070095 5 Li s 131 -0.065183 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849582D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901613 3 H py 152 -0.897369 8 H py + 48 -0.655986 3 H py 155 0.652042 8 H py + 102 0.207386 6 Li s 73 -0.147607 5 Li s + 131 -0.143658 7 Li s 151 0.092839 8 H px + 44 -0.089827 3 H px 153 0.088640 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.990595D+00 + MO Center= 1.7D-02, -1.4D+00, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.214452 5 Li s 123 -1.161582 7 Li s + 56 -0.933904 4 H pz 34 0.897198 2 H px + 59 0.849207 4 H pz 37 -0.816081 2 H px + 73 -0.433215 5 Li s 131 0.434291 7 Li s + 86 -0.361354 5 Li dyy 144 0.345287 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999484D+00 + MO Center= 8.3D-03, -1.4D+00, 9.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.865311 6 Li s 123 -1.310242 7 Li s + 65 -1.257445 5 Li s 34 0.829961 2 H px + 56 0.796019 4 H pz 115 -0.796401 6 Li dyy + 37 -0.759230 2 H px 59 -0.728162 4 H pz + 117 -0.614366 6 Li dzz 112 -0.605705 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302453D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.984448 5 Li s 94 2.990837 6 Li s + 123 2.974918 7 Li s 6 -1.385913 1 Li s + 33 -0.980966 2 H s 53 -0.983062 4 H s + 60 -0.912539 5 Li s 118 -0.909268 7 Li s + 89 -0.851979 6 Li s 32 -0.725180 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319793D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.234749 7 Li s 65 3.216962 5 Li s + 118 1.145542 7 Li s 60 -1.139343 5 Li s + 119 -0.926865 7 Li s 61 0.921791 5 Li s + 73 0.861425 5 Li s 131 -0.861215 7 Li s + 144 0.806196 7 Li dyy 86 -0.801866 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.359503D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.351739 1 Li s 65 1.384918 5 Li s + 123 1.358943 7 Li s 1 -1.284772 1 Li s + 2 1.070579 1 Li s 102 -1.013748 6 Li s + 27 -0.840291 1 Li dyy 98 0.822288 6 Li s + 18 -0.771241 1 Li dxx 23 -0.771933 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.421055D+00 + MO Center= 2.0D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.755945 6 Li s 6 2.495374 1 Li s + 89 -1.235749 6 Li s 90 1.107738 6 Li s + 1 -0.823795 1 Li s 106 -0.733308 6 Li dxx + 111 -0.733124 6 Li dzz 102 0.694743 6 Li s + 115 -0.654802 6 Li dyy 27 -0.650268 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039863D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.642734 3 H s 148 -1.644437 8 H s + 49 0.935650 3 H pz 156 0.934936 8 H pz + 47 0.928262 3 H px 154 0.927545 8 H px + 46 -0.822198 3 H pz 153 -0.821346 8 H pz + 44 -0.815707 3 H px 151 -0.814851 8 H px alpha - beta orbital overlaps @@ -234871,72 +364772,72 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.751 0.890 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.902 0.723 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.964 0.757 0.897 0.990 0.959 0.943 0.881 0.847 0.813 0.763 + overlap 0.968 0.728 0.897 0.990 0.921 0.895 0.892 0.773 0.742 0.537 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.692 0.679 0.636 0.708 0.652 0.976 0.589 0.646 0.779 0.617 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.690 0.726 0.566 0.723 0.815 0.973 0.923 0.586 0.670 0.604 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.894 0.714 0.927 0.598 0.827 0.833 0.787 0.887 0.850 0.955 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.635 0.813 0.667 0.787 0.739 0.715 0.797 0.752 0.736 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.893 0.946 0.907 0.888 0.875 0.898 0.840 0.821 0.974 0.698 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.896 0.923 0.934 0.912 0.904 0.829 0.978 0.752 0.876 0.728 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.753 0.949 0.963 0.943 0.981 0.951 0.915 0.703 0.975 0.713 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.773 0.960 0.975 0.952 0.988 0.963 0.746 0.979 0.960 0.719 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.970 0.967 0.957 0.971 0.958 0.986 0.994 0.995 0.948 0.945 + overlap 0.973 0.960 0.961 0.973 0.967 0.988 0.994 0.995 0.937 0.932 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.835 0.827 0.995 0.995 0.950 0.929 0.949 0.952 0.913 + overlap 0.985 0.838 0.828 0.996 0.996 0.950 0.958 0.975 0.952 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.641 0.823 0.921 0.828 0.804 0.895 0.985 0.677 0.795 0.889 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.818 0.775 0.915 0.816 0.593 0.861 0.987 0.845 0.995 0.876 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.912 0.976 0.996 0.996 0.991 0.993 0.997 0.932 0.932 + overlap 0.995 0.877 0.906 0.989 0.989 0.970 0.970 0.852 0.997 0.851 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.940 0.942 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.991 0.993 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.963 0.870 0.876 0.893 0.651 0.871 0.909 0.815 0.891 + overlap 0.995 0.972 0.883 0.893 0.913 0.660 0.881 0.934 0.864 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.765 0.755 0.846 0.962 0.985 0.769 0.998 0.998 0.981 1.000 + overlap 0.772 0.761 0.858 0.969 0.997 0.768 0.998 0.998 0.972 0.990 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.929 0.905 0.969 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.935 0.929 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 @@ -234956,13 +364857,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60692799 y = -2.01409226 z = -0.61121122 + x = -0.56985154 y = -1.99962230 z = -0.57347827 moments of inertia (a.u.) ------------------ - 621.642717821045 -87.368330878818 216.585194477712 - -87.368330878818 722.800513721673 -86.553126560318 - 216.585194477712 -86.553126560318 615.354624616904 + 620.837968613588 -61.445264766582 210.722029870330 + -61.445264766582 734.702241951542 -59.916141072380 + 210.722029870330 -59.916141072380 612.815399139159 Multipole analysis of the density --------------------------------- @@ -234971,20 +364872,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.295789 4.932139 1.816918 -6.453268 - 1 0 1 0 -2.125540 11.234377 7.266571 -20.626488 - 1 0 0 1 0.202659 4.846438 1.849960 -6.493739 + 1 1 0 0 0.363813 4.791082 1.629879 -6.057148 + 1 0 1 0 -2.511371 10.536992 7.423530 -20.471893 + 1 0 0 1 0.345571 4.784583 1.651593 -6.090605 - 2 2 0 0 3.679523 -94.959113 -68.340019 166.978655 - 2 1 1 0 0.281712 -41.814846 -29.456772 71.553331 - 2 1 0 1 -17.974901 36.160782 34.496776 -88.632459 - 2 0 2 0 -11.114826 -143.818657 -122.047025 254.750856 - 2 0 1 1 0.530229 -41.526044 -29.635566 71.691839 - 2 0 0 2 4.497003 -95.917077 -69.754996 170.169077 + 2 2 0 0 4.099222 -95.305740 -68.474201 167.879163 + 2 1 1 0 -0.471179 -33.918664 -24.042284 57.489768 + 2 1 0 1 -17.773433 35.370766 34.363543 -87.507741 + 2 0 2 0 -9.849851 -140.801777 -125.087336 256.039262 + 2 0 1 1 -0.549275 -33.758146 -24.010827 57.219698 + 2 0 0 2 4.681498 -96.998608 -69.980427 171.660534 Line search: - step= 1.00 grad=-3.3D-06 hess= 7.1D-07 energy= -29.708983 mode=accept - new step= 1.00 predicted energy= -29.708983 + step= 1.00 grad=-2.1D-06 hess= 1.1D-06 energy= -29.708944 mode=accept + new step= 1.00 predicted energy= -29.708944 -------- Step 56 @@ -234998,14 +364899,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13634269 -1.83692857 -1.11642145 - 2 h 1.0000 -1.15217783 -1.25615587 1.06183993 - 3 h 1.0000 0.63975972 4.40994758 0.65806119 - 4 h 1.0000 1.04296527 -1.24524154 -1.19336894 - 5 li 3.0000 1.61865248 -1.61319027 -3.11441083 - 6 li 3.0000 0.87597271 -0.74012832 0.85267485 - 7 li 3.0000 -3.07811711 -1.62238294 1.64550815 - 8 h 1.0000 1.21403395 4.61427204 1.23507658 + 1 li 3.0000 -1.14659281 -1.55874979 -1.13970343 + 2 h 1.0000 -1.10782096 -1.38848913 1.11179474 + 3 h 1.0000 0.53046583 4.56190308 0.54504585 + 4 h 1.0000 1.10195034 -1.36948148 -1.13631514 + 5 li 3.0000 1.61572514 -1.49051719 -3.11003327 + 6 li 3.0000 0.98905712 -1.21476328 0.96576277 + 7 li 3.0000 -3.07321517 -1.50769570 1.65798937 + 8 h 1.0000 1.11517701 4.67798558 1.13441859 Atomic Mass ----------- @@ -235014,13 +364915,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5610608413 + Effective nuclear repulsion energy (a.u.) 15.5094418059 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4532682212 -20.6264878758 -6.4937392731 + -6.0571480066 -20.4718925895 -6.0906050982 NWChem DFT Module @@ -235040,7 +364941,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708982777697 + Total DFT energy = -29.708943571631 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -235058,26 +365019,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.147376 -3.471292 -2.109731 -0.000063 -0.000002 0.000049 - 2 h -2.177300 -2.373790 2.006587 0.000059 -0.000026 -0.000084 - 3 h 1.208971 8.333593 1.243555 -0.000179 -0.000143 -0.000183 - 4 h 1.970919 -2.353165 -2.255140 -0.000044 0.000044 -0.000104 - 5 li 3.058810 -3.048488 -5.885383 0.000014 -0.000013 0.000069 - 6 li 1.655348 -1.398640 1.611322 -0.000008 -0.000034 0.000093 - 7 li -5.816798 -3.065859 3.109560 0.000039 0.000020 -0.000024 - 8 h 2.294192 8.719710 2.333956 0.000182 0.000152 0.000186 + 1 li -2.166746 -2.945610 -2.153727 0.000037 0.000035 0.000008 + 2 h -2.093478 -2.623864 2.100987 -0.000023 -0.000049 -0.000008 + 3 h 1.002435 8.620747 1.029987 0.000102 0.000010 0.000103 + 4 h 2.082384 -2.587945 -2.147324 -0.000014 0.000027 -0.000070 + 5 li 3.053278 -2.816669 -5.877111 -0.000021 -0.000020 0.000038 + 6 li 1.869047 -2.295570 1.825027 0.000006 -0.000035 0.000043 + 7 li -5.807535 -2.849132 3.133146 0.000020 0.000018 -0.000006 + 8 h 2.107379 8.840111 2.143740 -0.000107 0.000015 -0.000109 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.12 | 4.28 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.12 | 4.28 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 56 -29.70898278 -2.6D-06 0.00019 0.00010 0.00871 0.02065 3432.4 +@ 56 -29.70894357 -1.0D-06 0.00011 0.00005 0.00265 0.00716 251.0 ok ok @@ -235112,9 +365073,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -235138,7 +365099,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -235150,1952 +365111,3178 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3362.1 - Time prior to 1st pass: 3362.1 + Time after variat. SCF: 251.2 + Time prior to 1st pass: 251.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089828574 -4.53D+01 6.48D-05 1.88D-06 3365.7 - 1.61D-05 1.77D-06 - d= 0,ls=0.0,diis 2 -29.7089790509 3.81D-06 1.56D-04 2.28D-06 3369.2 - 1.67D-05 9.37D-07 - d= 0,ls=0.0,diis 3 -29.7089616974 1.74D-05 1.16D-04 7.64D-06 3372.6 - 8.71D-06 2.47D-06 - d= 0,ls=0.0,diis 4 -29.7089846947 -2.30D-05 1.85D-05 1.96D-07 3376.1 - 2.44D-06 7.33D-08 - d= 0,ls=0.0,diis 5 -29.7089852595 -5.65D-07 4.10D-06 5.38D-09 3379.7 - 1.07D-06 2.49D-09 + d= 0,ls=0.0,diis 1 -29.7089431184 -4.52D+01 1.43D-05 9.47D-08 251.4 + 5.92D-06 1.02D-07 + d= 0,ls=0.0,diis 2 -29.7089431886 -7.01D-08 1.18D-05 1.97D-08 251.7 + 2.03D-06 1.55D-08 + d= 0,ls=0.0,diis 3 -29.7089431250 6.36D-08 1.35D-05 3.48D-08 251.9 + 1.27D-06 1.47D-08 + d= 0,ls=0.0,diis 4 -29.7089431080 1.71D-08 7.23D-06 3.64D-08 252.1 + 6.17D-07 1.20D-08 - Total DFT energy = -29.708985259506 - One electron energy = -69.923413695462 - Coulomb energy = 30.486156684516 - Exchange-Corr. energy = -5.829925192449 - Nuclear repulsion energy = 15.558196943889 + Total DFT energy = -29.708943107956 + One electron energy = -69.834960815607 + Coulomb energy = 30.446468233093 + Exchange-Corr. energy = -5.829985096991 + Nuclear repulsion energy = 15.509534571549 - Numeric. integr. density = 14.999998651709 + Numeric. integr. density = 14.999999526580 - Total iterative time = 17.6s + Total iterative time = 0.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781887D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781749D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587471 5 Li s 61 0.434831 5 Li s + 118 0.587384 7 Li s 119 0.434897 7 Li s + 123 0.087204 7 Li s 131 -0.061383 7 Li s + 33 0.051541 2 H s 141 -0.043914 7 Li dxx + 146 -0.038924 7 Li dzz 144 -0.036474 7 Li dyy + 98 -0.028237 6 Li s 32 0.026281 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781222D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781673D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587475 7 Li s 119 0.434916 7 Li s + 60 0.587384 5 Li s 61 0.434896 5 Li s + 65 0.087260 5 Li s 73 -0.062071 5 Li s + 53 0.051156 4 H s 88 -0.043952 5 Li dzz + 83 -0.038820 5 Li dxx 86 -0.036480 5 Li dyy + 98 -0.027319 6 Li s 52 0.026191 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772224D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772286D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434268 6 Li s + 89 0.587490 6 Li s 90 0.434227 6 Li s + 94 0.074454 6 Li s 33 0.046064 2 H s + 53 0.046087 4 H s 112 -0.045043 6 Li dxx + 117 -0.045010 6 Li dzz 115 -0.037097 6 Li dyy + 102 -0.033492 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751888D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751878D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588287 1 Li s 2 0.429672 1 Li s + 1 0.588282 1 Li s 2 0.429708 1 Li s + 6 0.117866 1 Li s 24 -0.054001 1 Li dxx + 29 -0.054019 1 Li dzz 27 -0.045333 1 Li dyy + 14 -0.036036 1 Li s 98 -0.026290 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.415775D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365989D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246407 3 H s 148 0.247078 8 H s - 102 0.213619 6 Li s 42 0.199940 3 H s - 40 0.182352 3 H s 147 0.181719 8 H s - 149 0.178823 8 H s + 41 0.247044 3 H s 148 0.247490 8 H s + 42 0.192742 3 H s 40 0.182221 3 H s + 147 0.181879 8 H s 149 0.182522 8 H s + 102 0.146621 6 Li s 73 -0.068966 5 Li s + 131 -0.067520 7 Li s 98 0.055559 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.919311D-01 - MO Center= -9.5D-02, -1.3D+00, -1.4D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919000D-01 + MO Center= -6.4D-02, -1.4D+00, -7.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.314469 4 H s 32 0.311146 2 H s - 94 0.233849 6 Li s 6 0.188983 1 Li s - 51 0.167819 4 H s 31 0.164416 2 H s + 32 0.311623 2 H s 52 0.312251 4 H s + 94 0.232044 6 Li s 6 0.189807 1 Li s + 31 0.166110 2 H s 51 0.166378 4 H s + 102 -0.121031 6 Li s 30 0.114013 2 H s + 50 0.114189 4 H s 65 0.095136 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.651677D-01 - MO Center= -1.5D-01, -1.3D+00, -1.2D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652529D-01 + MO Center= -8.1D-02, -1.4D+00, -8.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.331152 2 H s 52 -0.324268 4 H s - 31 0.187486 2 H s 51 -0.184620 4 H s - 131 -0.156829 7 Li s 73 0.154993 5 Li s + 32 0.326864 2 H s 52 -0.326510 4 H s + 31 0.186272 2 H s 51 -0.186048 4 H s + 73 0.160378 5 Li s 131 -0.159654 7 Li s + 65 -0.145440 5 Li s 123 0.145441 7 Li s + 30 0.122414 2 H s 50 -0.122256 4 H s - Vector 8 Occ=1.000000D+00 E=-1.611884D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.613309D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.282329 6 Li s 10 0.259278 1 Li s - 65 0.229906 5 Li s 123 0.230173 7 Li s - 6 0.227886 1 Li s 69 0.219075 5 Li s - 127 0.215081 7 Li s 98 -0.164087 6 Li s + 102 -0.279665 6 Li s 10 0.254458 1 Li s + 65 0.230600 5 Li s 123 0.230542 7 Li s + 6 0.227144 1 Li s 69 0.217152 5 Li s + 127 0.217218 7 Li s 98 -0.160432 6 Li s + 7 -0.156468 1 Li px 9 -0.154080 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.470971D-01 - MO Center= -1.2D+00, -2.0D+00, -1.4D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471623D-01 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.324968 5 Li s 123 -0.310915 7 Li s - 73 0.299425 5 Li s 131 -0.292581 7 Li s - 69 0.229051 5 Li s 127 -0.210129 7 Li s - 68 -0.173036 5 Li pz 124 0.169030 7 Li px - 53 -0.159528 4 H s 13 -0.152155 1 Li pz + 65 0.318252 5 Li s 123 -0.318834 7 Li s + 73 0.291452 5 Li s 131 -0.292793 7 Li s + 127 -0.220969 7 Li s 69 0.219642 5 Li s + 124 0.179148 7 Li px 68 -0.177032 5 Li pz + 53 -0.159449 4 H s 33 0.158490 2 H s - Vector 10 Occ=0.000000D+00 E=-1.323055D-01 - MO Center= 2.1D-01, -1.3D+00, 2.3D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325342D-01 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.192017 1 Li s 102 -0.544248 6 Li s - 98 -0.541366 6 Li s 131 -0.416807 7 Li s - 73 -0.413403 5 Li s 127 -0.389668 7 Li s - 10 0.385032 1 Li s 69 -0.379226 5 Li s - 6 0.263364 1 Li s 94 -0.243813 6 Li s + 14 1.206439 1 Li s 102 -0.589589 6 Li s + 98 -0.556575 6 Li s 73 -0.400591 5 Li s + 131 -0.400408 7 Li s 10 0.394775 1 Li s + 69 -0.383165 5 Li s 127 -0.382240 7 Li s + 6 0.255786 1 Li s 94 -0.223252 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.209288D-01 - MO Center= -2.7D-01, -1.8D+00, -3.2D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207057D-01 + MO Center= -3.2D-01, -1.9D+00, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.575513 6 Li s 102 0.324739 6 Li s - 53 -0.304564 4 H s 33 -0.295972 2 H s - 100 -0.256337 6 Li py 131 -0.248082 7 Li s - 73 -0.245194 5 Li s 14 0.188766 1 Li s - 43 -0.175105 3 H s 8 -0.168549 1 Li py + 98 0.516711 6 Li s 14 0.364156 1 Li s + 53 -0.300866 4 H s 73 -0.297950 5 Li s + 33 -0.294953 2 H s 131 -0.290513 7 Li s + 100 -0.262288 6 Li py 102 0.259920 6 Li s + 8 -0.159321 1 Li py 71 -0.158983 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.170167D-01 - MO Center= 3.3D-01, -7.0D-01, 3.7D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177335D-01 + MO Center= 4.9D-01, -9.9D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.368063 6 Li s 131 -0.567261 7 Li s - 73 -0.466388 5 Li s 98 0.395516 6 Li s - 94 0.302775 6 Li s 10 0.258952 1 Li s - 53 -0.244362 4 H s 99 0.220719 6 Li px - 33 -0.213303 2 H s 101 0.193437 6 Li pz + 102 1.471834 6 Li s 131 -0.544338 7 Li s + 73 -0.536371 5 Li s 98 0.451925 6 Li s + 94 0.252028 6 Li s 14 -0.231782 1 Li s + 33 -0.229992 2 H s 53 -0.225271 4 H s + 10 0.211155 1 Li s 99 0.205005 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.139658D-01 - MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.140073D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.596956 5 Li s 131 -1.591183 7 Li s - 17 0.695335 1 Li pz 15 -0.677377 1 Li px - 33 0.408998 2 H s 53 -0.383383 4 H s - 70 0.339124 5 Li px 101 -0.331998 6 Li pz - 130 -0.332550 7 Li pz 99 0.310196 6 Li px + 73 1.628279 5 Li s 131 -1.625299 7 Li s + 17 0.689088 1 Li pz 15 -0.677686 1 Li px + 33 0.404090 2 H s 53 -0.405942 4 H s + 70 0.347745 5 Li px 130 -0.347432 7 Li pz + 101 -0.322975 6 Li pz 99 0.316488 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.836477D-02 - MO Center= -8.1D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.837483D-02 + MO Center= -8.0D-01, -1.5D+00, -7.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.397532 5 Li py 129 -0.396624 7 Li py - 131 -0.263586 7 Li s 73 0.243670 5 Li s - 67 0.195279 5 Li py 75 0.194756 5 Li py - 125 -0.195267 7 Li py 133 -0.193205 7 Li py + 71 0.423293 5 Li py 129 -0.423871 7 Li py + 131 -0.293768 7 Li s 73 0.288847 5 Li s + 133 -0.214346 7 Li py 75 0.212918 5 Li py + 67 0.208212 5 Li py 125 -0.208768 7 Li py + 15 -0.109491 1 Li px 17 0.108055 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.554817D-02 - MO Center= 3.1D-01, -5.1D-01, 2.5D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644443D-02 + MO Center= 7.7D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.019666 4 H s 33 -0.995451 2 H s - 14 0.953948 1 Li s 10 -0.736094 1 Li s - 43 0.669009 3 H s 100 -0.614411 6 Li py - 150 -0.586207 8 H s 98 0.570423 6 Li s - 99 -0.513062 6 Li px 101 -0.505758 6 Li pz + 14 1.935766 1 Li s 102 -1.843231 6 Li s + 100 -0.911639 6 Li py 98 0.841785 6 Li s + 33 -0.696398 2 H s 53 -0.697747 4 H s + 104 -0.654113 6 Li py 43 0.541855 3 H s + 150 -0.500303 8 H s 10 -0.475765 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.360942D-02 - MO Center= 6.7D-01, -7.3D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.394845D-02 + MO Center= 3.5D-01, -9.0D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.483427 1 Li s 98 1.214574 6 Li s - 131 -0.937497 7 Li s 100 -0.913611 6 Li py - 73 -0.899449 5 Li s 102 -0.852136 6 Li s - 104 -0.666058 6 Li py 16 0.542692 1 Li py - 10 -0.487152 1 Li s 12 0.466836 1 Li py + 14 1.751516 1 Li s 73 -1.129320 5 Li s + 131 -1.133053 7 Li s 33 0.553508 2 H s + 53 0.551783 4 H s 128 -0.480206 7 Li px + 72 -0.476024 5 Li pz 76 -0.394260 5 Li pz + 132 -0.394789 7 Li px 70 -0.331439 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.877307D-02 - MO Center= 4.9D-01, -7.7D-01, 8.8D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.839938D-02 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.633604 5 Li s 131 -1.996745 7 Li s - 33 -1.718161 2 H s 53 1.693623 4 H s - 14 -1.264566 1 Li s 15 -1.183583 1 Li px - 17 0.797734 1 Li pz 101 0.769047 6 Li pz - 103 -0.750590 6 Li px 105 0.697066 6 Li pz + 73 2.324023 5 Li s 131 -2.282869 7 Li s + 33 -1.788834 2 H s 53 1.780082 4 H s + 15 -1.095922 1 Li px 17 1.094543 1 Li pz + 101 0.736707 6 Li pz 99 -0.722634 6 Li px + 105 0.623503 6 Li pz 103 -0.615931 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.840662D-02 - MO Center= -2.4D-01, -6.7D-01, -6.6D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.670432D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.209634 1 Li s 102 -2.661587 6 Li s - 131 -2.344898 7 Li s 73 -1.357728 5 Li s - 17 1.331516 1 Li pz 10 -0.965001 1 Li s - 15 0.931040 1 Li px 43 0.708310 3 H s - 150 -0.655857 8 H s 69 -0.607157 5 Li s + 14 8.160705 1 Li s 102 -4.354824 6 Li s + 15 1.384028 1 Li px 17 1.384267 1 Li pz + 131 -1.206566 7 Li s 73 -1.158398 5 Li s + 10 -1.031909 1 Li s 69 -0.703350 5 Li s + 127 -0.699251 7 Li s 105 0.495344 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.193334D-02 - MO Center= 1.7D-01, 1.4D-01, 1.6D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.164925D-02 + MO Center= -2.9D-01, -1.0D+00, -2.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.297706 6 Li s 131 -1.727274 7 Li s - 73 -1.713044 5 Li s 98 -1.188595 6 Li s - 14 0.594183 1 Li s 132 -0.536490 7 Li px - 76 -0.531784 5 Li pz 150 0.437716 8 H s - 33 0.397671 2 H s 53 0.394020 4 H s + 102 3.712419 6 Li s 73 -1.594799 5 Li s + 131 -1.562742 7 Li s 98 -0.967970 6 Li s + 103 -0.524309 6 Li px 105 -0.509718 6 Li pz + 12 -0.498482 1 Li py 75 0.496506 5 Li py + 133 0.495791 7 Li py 53 0.405139 4 H s - Vector 20 Occ=0.000000D+00 E=-7.092825D-02 - MO Center= -1.2D+00, -1.6D+00, -1.4D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.941992D-02 + MO Center= -9.7D-01, -1.6D+00, -9.3D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.818034 6 Li s 73 -2.086981 5 Li s - 131 -1.791566 7 Li s 10 -1.037788 1 Li s - 150 -0.932383 8 H s 69 0.916868 5 Li s - 98 0.912641 6 Li s 43 0.881649 3 H s - 127 0.859220 7 Li s 105 -0.779340 6 Li pz + 14 4.046729 1 Li s 131 -3.299859 7 Li s + 73 -3.229655 5 Li s 102 2.747560 6 Li s + 10 -1.130023 1 Li s 15 0.847523 1 Li px + 17 0.851503 1 Li pz 33 -0.821075 2 H s + 53 -0.817913 4 H s 132 -0.561898 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.922570D-02 - MO Center= 1.4D-01, -1.5D+00, 1.1D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.814325D-02 + MO Center= 1.0D+00, -9.6D-01, 1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.496312 1 Li s 131 -2.364081 7 Li s - 73 -2.237641 5 Li s 98 -0.913867 6 Li s - 17 0.824978 1 Li pz 15 0.787919 1 Li px - 102 0.748807 6 Li s 12 0.593036 1 Li py - 75 -0.582395 5 Li py 133 -0.580772 7 Li py + 14 3.283967 1 Li s 102 -2.996725 6 Li s + 10 -1.394680 1 Li s 98 1.292614 6 Li s + 150 -0.871990 8 H s 43 0.865032 3 H s + 131 -0.854614 7 Li s 127 0.824106 7 Li s + 69 0.815805 5 Li s 73 -0.666235 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671559D-02 - MO Center= -2.3D+00, -2.2D+00, -2.1D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675103D-02 + MO Center= -2.2D+00, -1.4D+00, -2.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.600555 7 Li s 73 6.509420 5 Li s - 17 2.019637 1 Li pz 15 -1.979579 1 Li px - 134 1.029720 7 Li pz 74 -1.010039 5 Li px - 127 0.972297 7 Li s 69 -0.943971 5 Li s - 76 0.487198 5 Li pz 132 -0.487304 7 Li px + 73 7.156305 5 Li s 131 -7.118300 7 Li s + 17 2.179539 1 Li pz 15 -2.159602 1 Li px + 134 1.128040 7 Li pz 74 -1.122043 5 Li px + 69 -0.946517 5 Li s 127 0.931119 7 Li s + 76 0.604016 5 Li pz 132 -0.587207 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.387724D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419731D-02 + MO Center= -1.4D+00, -8.7D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.247077 1 Li py 98 -1.211525 6 Li s - 133 -0.893776 7 Li py 75 -0.880048 5 Li py - 14 -0.786966 1 Li s 53 0.790124 4 H s - 33 0.784285 2 H s 15 -0.745996 1 Li px - 17 -0.725292 1 Li pz 10 0.602520 1 Li s + 14 2.600216 1 Li s 16 2.455191 1 Li py + 102 -2.461717 6 Li s 98 -2.058680 6 Li s + 53 1.017270 4 H s 33 1.006652 2 H s + 75 -0.925939 5 Li py 133 -0.925686 7 Li py + 43 0.695457 3 H s 99 0.654642 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.177330D-02 - MO Center= -3.4D-01, -1.5D+00, -6.7D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.182528D-02 + MO Center= -4.7D-01, -1.4D+00, -4.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.600248 7 Li s 73 5.385106 5 Li s - 17 1.665912 1 Li pz 105 1.542510 6 Li pz - 103 -1.502926 6 Li px 15 -1.480231 1 Li px - 132 -1.228990 7 Li px 76 1.129102 5 Li pz - 11 1.062859 1 Li px 13 -1.032857 1 Li pz + 73 6.291421 5 Li s 131 -6.277234 7 Li s + 17 1.938339 1 Li pz 15 -1.917818 1 Li px + 105 1.531249 6 Li pz 103 -1.504814 6 Li px + 76 1.324105 5 Li pz 132 -1.319525 7 Li px + 13 -1.049442 1 Li pz 11 1.030932 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.079080D-02 - MO Center= -2.4D+00, -2.0D+00, -2.0D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-6.023367D-02 + MO Center= -2.3D+00, -1.7D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.462869 1 Li s 10 2.079666 1 Li s - 15 1.253111 1 Li px 102 -1.229159 6 Li s - 17 1.126232 1 Li pz 73 -0.944499 5 Li s - 127 -0.912195 7 Li s 69 -0.847722 5 Li s - 76 -0.850320 5 Li pz 132 -0.696979 7 Li px + 14 4.681215 1 Li s 102 -3.650641 6 Li s + 10 1.897907 1 Li s 15 1.663318 1 Li px + 17 1.667628 1 Li pz 98 0.870558 6 Li s + 69 -0.825031 5 Li s 127 -0.823571 7 Li s + 132 -0.692363 7 Li px 76 -0.675613 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.538206D-02 - MO Center= -7.1D-01, -1.7D+00, -7.5D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545454D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.091800 7 Li s 73 2.079703 5 Li s - 75 1.051968 5 Li py 133 -1.018713 7 Li py - 15 -0.987844 1 Li px 17 0.991113 1 Li pz - 74 -0.712367 5 Li px 134 0.701710 7 Li pz - 129 0.270254 7 Li py 71 -0.265585 5 Li py + 73 3.519641 5 Li s 131 -3.387198 7 Li s + 75 1.165364 5 Li py 17 1.115882 1 Li pz + 133 -1.119425 7 Li py 15 -0.973953 1 Li px + 74 -0.679727 5 Li px 134 0.677970 7 Li pz + 76 0.640119 5 Li pz 132 -0.583385 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.194965D-02 - MO Center= 4.4D-01, -9.8D-01, 2.3D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.435165D-02 + MO Center= 1.9D+00, 7.0D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.669459 7 Li s 73 -12.365036 5 Li s - 103 3.894057 6 Li px 132 3.600438 7 Li px - 76 -3.374413 5 Li pz 105 -3.211764 6 Li pz - 127 2.439619 7 Li s 69 -2.233475 5 Li s - 134 -1.869090 7 Li pz 11 1.772605 1 Li px + 102 17.439022 6 Li s 14 -13.466094 1 Li s + 103 -3.305731 6 Li px 98 3.280935 6 Li s + 105 -3.258153 6 Li pz 10 -2.401783 1 Li s + 15 -2.185109 1 Li px 17 -2.152637 1 Li pz + 150 2.111723 8 H s 43 -2.067252 3 H s - Vector 28 Occ=0.000000D+00 E=-5.181905D-02 - MO Center= 1.5D+00, 3.3D-01, 1.8D+00, r^2= 5.2D+01 + Vector 28 Occ=0.000000D+00 E=-5.164313D-02 + MO Center= 1.9D-01, -1.7D+00, 1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.372278 5 Li s 102 -3.429361 6 Li s - 105 2.325285 6 Li pz 150 -1.610642 8 H s - 76 1.501367 5 Li pz 14 -1.476613 1 Li s - 43 1.325000 3 H s 98 -1.264639 6 Li s - 131 -1.242076 7 Li s 104 -1.124547 6 Li py + 73 11.816749 5 Li s 131 -11.875494 7 Li s + 76 3.489908 5 Li pz 103 -3.484707 6 Li px + 105 3.473991 6 Li pz 132 -3.483904 7 Li px + 69 2.503033 5 Li s 127 -2.497205 7 Li s + 13 1.781794 1 Li pz 11 -1.770755 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.582281D-02 - MO Center= -1.8D+00, -1.1D-01, -1.7D+00, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.555466D-02 + MO Center= -2.2D-02, -1.8D+00, -3.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 44.227389 1 Li s 102 -36.649058 6 Li s - 15 6.460360 1 Li px 17 6.046287 1 Li pz - 103 5.714622 6 Li px 105 5.569094 6 Li pz - 16 4.281482 1 Li py 73 -4.040978 5 Li s - 131 -3.368395 7 Li s 10 2.482015 1 Li s + 14 28.785649 1 Li s 102 -23.600110 6 Li s + 98 -4.582279 6 Li s 15 4.082402 1 Li px + 17 4.072193 1 Li pz 103 3.652560 6 Li px + 105 3.596975 6 Li pz 10 2.676520 1 Li s + 104 2.623212 6 Li py 131 -2.562171 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.299924D-02 - MO Center= -1.3D+00, -1.8D+00, -1.4D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.252462D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.845550 1 Li s 73 -12.669639 5 Li s - 131 -11.905536 7 Li s 102 -10.393736 6 Li s - 74 3.796754 5 Li px 134 3.668592 7 Li pz - 10 2.418185 1 Li s 105 1.657429 6 Li pz - 103 1.641283 6 Li px 15 1.322860 1 Li px + 14 25.074274 1 Li s 73 -11.846337 5 Li s + 131 -11.857786 7 Li s 74 3.562461 5 Li px + 134 3.575354 7 Li pz 10 1.559380 1 Li s + 102 -1.543619 6 Li s 98 1.333222 6 Li s + 72 -0.972574 5 Li pz 128 -0.962005 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.023676D-02 - MO Center= 7.2D-01, -7.4D-01, 7.1D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.004901D-02 + MO Center= 4.8D-01, -1.2D+00, 4.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.922495 1 Li s 102 -25.000022 6 Li s - 98 -5.878200 6 Li s 15 4.209125 1 Li px - 17 3.870239 1 Li pz 103 3.740719 6 Li px - 105 3.676665 6 Li pz 104 3.573836 6 Li py - 10 2.788275 1 Li s 53 2.521646 4 H s + 14 34.588996 1 Li s 73 -13.891315 5 Li s + 131 -13.761193 7 Li s 102 -7.067752 6 Li s + 15 4.631275 1 Li px 17 4.503394 1 Li pz + 76 -3.743619 5 Li pz 132 -3.708437 7 Li px + 10 2.931064 1 Li s 103 1.953722 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.981115D-02 - MO Center= 4.2D-01, -1.0D+00, 3.0D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.557755D-02 + MO Center= -1.2D+00, -9.4D-01, -1.0D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.490310 1 Li s 73 -14.148379 5 Li s - 131 -13.961761 7 Li s 102 12.226126 6 Li s - 76 -4.105280 5 Li pz 132 -4.027147 7 Li px - 10 2.124474 1 Li s 15 1.356507 1 Li px - 134 1.351289 7 Li pz 17 1.294318 1 Li pz + 102 -18.887219 6 Li s 14 17.319561 1 Li s + 16 4.193507 1 Li py 15 3.480312 1 Li px + 131 2.929814 7 Li s 103 2.640614 6 Li px + 105 2.499226 6 Li pz 98 -2.075596 6 Li s + 17 1.779195 1 Li pz 43 -1.784436 3 H s - Vector 33 Occ=0.000000D+00 E=-3.575008D-02 - MO Center= -7.6D-01, -1.7D+00, -7.1D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.542674D-02 + MO Center= -1.4D+00, -4.5D-01, -1.4D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.803682 1 Li s 102 -6.321195 6 Li s - 16 -3.428395 1 Li py 15 2.686457 1 Li px - 75 2.451656 5 Li py 133 2.429191 7 Li py - 73 -1.686918 5 Li s 17 1.296100 1 Li pz - 131 1.234392 7 Li s 98 -1.131756 6 Li s + 102 27.468390 6 Li s 14 -23.574762 1 Li s + 15 -5.676418 1 Li px 131 -5.252622 7 Li s + 103 -4.123718 6 Li px 105 -3.831479 6 Li pz + 17 -2.876841 1 Li pz 98 2.874001 6 Li s + 75 -1.975222 5 Li py 133 -1.942783 7 Li py - Vector 34 Occ=0.000000D+00 E=-3.506458D-02 - MO Center= -5.6D-01, -1.5D+00, -5.3D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.463625D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -72.713847 7 Li s 73 71.603948 5 Li s - 17 33.171799 1 Li pz 15 -32.440277 1 Li px - 134 11.424971 7 Li pz 74 -11.153852 5 Li px - 76 7.869173 5 Li pz 132 -7.833537 7 Li px - 105 4.055095 6 Li pz 103 -3.816567 6 Li px + 73 80.736508 5 Li s 131 -80.327948 7 Li s + 17 36.710190 1 Li pz 15 -35.723346 1 Li px + 134 12.882208 7 Li pz 74 -12.744735 5 Li px + 76 9.386336 5 Li pz 132 -9.051858 7 Li px + 105 4.234530 6 Li pz 103 -3.802204 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.440728D-02 - MO Center= -2.7D-01, -1.5D+00, -2.1D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.387929D-02 + MO Center= 1.0D+00, -1.4D+00, 9.0D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.270817 7 Li s 73 37.535737 5 Li s - 17 16.871959 1 Li pz 15 -16.565431 1 Li px - 134 6.767243 7 Li pz 74 -6.608359 5 Li px - 76 5.295715 5 Li pz 132 -5.301561 7 Li px - 53 2.286470 4 H s 13 2.232170 1 Li pz + 131 -5.587145 7 Li s 73 5.512570 5 Li s + 53 2.546910 4 H s 33 -2.354822 2 H s + 17 1.926690 1 Li pz 13 1.851540 1 Li pz + 76 1.850601 5 Li pz 11 -1.809968 1 Li px + 132 -1.792569 7 Li px 15 -1.647703 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.207769D-02 - MO Center= -7.4D-01, -1.7D+00, -8.7D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.134926D-02 + MO Center= -5.9D-01, -1.5D+00, -6.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.444980 1 Li s 73 -29.644951 5 Li s - 131 -28.532920 7 Li s 102 21.341532 6 Li s - 74 6.543629 5 Li px 134 6.384272 7 Li pz - 76 -6.229309 5 Li pz 132 -6.050602 7 Li px - 103 -3.405528 6 Li px 105 -3.283932 6 Li pz + 14 39.958961 1 Li s 73 -29.238802 5 Li s + 131 -29.302922 7 Li s 102 19.273072 6 Li s + 134 6.552984 7 Li pz 74 6.443673 5 Li px + 76 -6.157197 5 Li pz 132 -6.052446 7 Li px + 103 -3.364660 6 Li px 105 -3.300610 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.956641D-02 - MO Center= -3.7D-01, -1.4D+00, -3.2D-01, r^2= 9.9D+01 + Vector 37 Occ=0.000000D+00 E=-2.899571D-02 + MO Center= -2.3D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -61.512652 7 Li s 73 60.438623 5 Li s - 15 -33.735915 1 Li px 17 33.888798 1 Li pz - 134 13.574699 7 Li pz 74 -13.391101 5 Li px - 105 -4.383557 6 Li pz 76 3.973365 5 Li pz - 132 -3.834886 7 Li px 103 3.750052 6 Li px + 73 64.782602 5 Li s 131 -64.662386 7 Li s + 17 35.805362 1 Li pz 15 -35.253367 1 Li px + 74 -14.375764 5 Li px 134 14.424578 7 Li pz + 76 4.207453 5 Li pz 105 -4.103204 6 Li pz + 103 3.955806 6 Li px 132 -3.973808 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.845369D-02 - MO Center= 1.9D+00, -3.7D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.812175D-02 + MO Center= 1.7D+00, -6.6D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.063754 6 Li s 14 -14.195671 1 Li s - 98 -6.844832 6 Li s 73 -6.282434 5 Li s - 33 5.849915 2 H s 53 5.849477 4 H s - 103 -4.796396 6 Li px 105 -4.332510 6 Li pz - 17 -3.211002 1 Li pz 104 -2.871550 6 Li py + 102 -28.076883 6 Li s 14 27.622347 1 Li s + 103 5.776740 6 Li px 98 5.724237 6 Li s + 33 -5.610031 2 H s 53 -5.616989 4 H s + 105 5.611451 6 Li pz 17 3.625765 1 Li pz + 15 2.994064 1 Li px 69 2.301802 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.668705D-02 - MO Center= -5.7D-02, -1.5D+00, -2.7D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.530676D-02 + MO Center= 2.2D-01, -1.1D+00, 2.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.253917 1 Li s 131 -11.639697 7 Li s - 102 -11.107188 6 Li s 73 -7.698893 5 Li s - 10 -7.123300 1 Li s 17 4.521263 1 Li pz - 134 2.639426 7 Li pz 98 2.496395 6 Li s - 15 2.448825 1 Li px 103 2.444246 6 Li px + 14 26.580090 1 Li s 73 -10.547951 5 Li s + 131 -10.148815 7 Li s 10 -7.081549 1 Li s + 102 -5.279752 6 Li s 98 3.277439 6 Li s + 15 2.911377 1 Li px 17 2.673641 1 Li pz + 76 -2.599911 5 Li pz 132 -2.524498 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.629041D-02 - MO Center= -7.6D-01, -1.6D+00, -6.3D-01, r^2= 8.0D+01 + Vector 40 Occ=0.000000D+00 E=-1.583341D-02 + MO Center= -6.5D-01, -1.5D+00, -6.7D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.230529 7 Li s 69 7.109478 5 Li s - 13 4.756482 1 Li pz 11 -4.662072 1 Li px - 130 3.118021 7 Li pz 70 -3.034927 5 Li px - 72 2.578513 5 Li pz 128 -2.563876 7 Li px - 15 -2.240841 1 Li px 17 2.225602 1 Li pz + 69 7.140643 5 Li s 127 -7.121590 7 Li s + 13 4.735873 1 Li pz 11 -4.672860 1 Li px + 130 3.090431 7 Li pz 70 -3.058733 5 Li px + 72 2.571105 5 Li pz 128 -2.520334 7 Li px + 76 -1.813893 5 Li pz 132 1.768642 7 Li px - Vector 41 Occ=0.000000D+00 E=-7.804746D-03 - MO Center= -7.0D-03, -7.9D-01, 4.2D-03, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.823371D-03 + MO Center= 4.0D-01, 6.9D-02, 3.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.836521 1 Li s 131 -10.267287 7 Li s - 73 -9.990606 5 Li s 102 8.939473 6 Li s - 98 4.627434 6 Li s 10 -3.321071 1 Li s - 33 -2.587471 2 H s 53 -2.571259 4 H s - 76 -2.440462 5 Li pz 132 -2.426239 7 Li px + 102 12.003185 6 Li s 73 -11.654964 5 Li s + 131 -11.299285 7 Li s 14 11.026625 1 Li s + 98 3.877233 6 Li s 10 -3.521960 1 Li s + 76 -2.701668 5 Li pz 132 -2.637333 7 Li px + 103 -2.533774 6 Li px 105 -2.484057 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.031712D-03 - MO Center= -5.7D-02, -7.7D-01, -1.1D-01, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.738661D-03 + MO Center= 7.3D-02, -8.5D-01, 6.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.694225 6 Li s 14 -2.191993 1 Li s - 73 -1.207502 5 Li s 100 -1.001592 6 Li py - 131 -0.909747 7 Li s 103 -0.889477 6 Li px - 105 -0.858600 6 Li pz 150 -0.821510 8 H s - 96 0.793959 6 Li py 12 -0.733674 1 Li py + 102 9.025548 6 Li s 14 -6.167218 1 Li s + 103 -1.543349 6 Li px 105 -1.509672 6 Li pz + 73 -1.255469 5 Li s 131 -1.094306 7 Li s + 150 -1.030608 8 H s 17 -1.021393 1 Li pz + 100 -1.002015 6 Li py 15 -0.961993 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.865049D-03 - MO Center= -6.5D-01, -1.4D+00, -6.6D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.044969D-03 + MO Center= 7.6D-02, -6.3D-02, 7.3D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.195590 6 Li s 14 -9.147912 1 Li s - 98 -7.685259 6 Li s 53 3.120076 4 H s - 33 3.073685 2 H s 131 -2.736804 7 Li s - 73 -2.598167 5 Li s 103 -2.456807 6 Li px - 105 -2.413946 6 Li pz 72 1.640997 5 Li pz + 102 14.987817 6 Li s 14 -6.177404 1 Li s + 98 5.065178 6 Li s 73 -3.967061 5 Li s + 131 -3.713018 7 Li s 69 -3.099377 5 Li s + 127 -3.094757 7 Li s 103 -2.636328 6 Li px + 105 -2.587341 6 Li pz 99 -2.353112 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.449713D-02 - MO Center= 1.7D-01, -3.4D-01, 7.0D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.513774D-03 + MO Center= 1.6D-01, -8.9D-01, 1.5D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.760098 1 Li s 102 -27.182679 6 Li s - 73 -8.658649 5 Li s 15 7.506595 1 Li px - 105 5.355447 6 Li pz 103 4.337518 6 Li px - 10 -2.827338 1 Li s 17 2.670925 1 Li pz - 16 2.631276 1 Li py 127 1.977253 7 Li s + 102 25.043587 6 Li s 14 -10.430247 1 Li s + 73 -6.069007 5 Li s 98 -5.990323 6 Li s + 131 -5.995936 7 Li s 103 -4.190505 6 Li px + 105 -4.140971 6 Li pz 33 3.284963 2 H s + 53 3.221123 4 H s 76 -2.216279 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.501334D-02 - MO Center= -7.9D-01, -1.8D+00, -8.6D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.522611D-02 + MO Center= -9.1D-01, -1.7D+00, -9.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.025225 7 Li s 73 20.230012 5 Li s - 17 15.114749 1 Li pz 15 -13.321973 1 Li px - 14 5.661255 1 Li s 102 -5.100421 6 Li s - 134 4.889394 7 Li pz 74 -4.798268 5 Li px - 103 4.157274 6 Li px 13 -2.704545 1 Li pz + 73 21.438024 5 Li s 131 -20.882642 7 Li s + 15 -14.543618 1 Li px 17 14.596426 1 Li pz + 74 -5.096297 5 Li px 134 5.037877 7 Li pz + 105 -3.418420 6 Li pz 103 3.259839 6 Li px + 11 2.623456 1 Li px 13 -2.601093 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.616349D-02 - MO Center= -1.5D-01, -1.1D+00, -1.3D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.548599D-02 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.378993 7 Li s 14 -5.767835 1 Li s - 102 -5.632575 6 Li s 73 3.549167 5 Li s - 98 -2.059000 6 Li s 10 1.956347 1 Li s - 17 -1.700188 1 Li pz 71 -1.432579 5 Li py - 132 1.405587 7 Li px 75 1.349553 5 Li py + 14 37.995202 1 Li s 102 -12.976379 6 Li s + 131 -12.942484 7 Li s 73 -12.082566 5 Li s + 10 -5.140684 1 Li s 17 5.069530 1 Li pz + 15 4.534535 1 Li px 98 3.658953 6 Li s + 76 -3.042388 5 Li pz 132 -3.029189 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.654300D-02 - MO Center= -5.6D-01, 4.9D-01, 5.7D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.637749D-02 + MO Center= -7.9D-01, -1.2D+00, -7.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.692191 6 Li s 73 -13.550606 5 Li s - 131 -13.089709 7 Li s 14 10.278277 1 Li s - 98 5.181241 6 Li s 10 -4.711792 1 Li s - 76 -3.000829 5 Li pz 132 -2.682718 7 Li px - 105 -2.666351 6 Li pz 103 -2.572068 6 Li px + 73 2.188892 5 Li s 131 -1.657529 7 Li s + 129 -1.491552 7 Li py 71 1.481264 5 Li py + 15 -1.430729 1 Li px 17 1.253978 1 Li pz + 125 0.973039 7 Li py 67 -0.965656 5 Li py + 133 0.958253 7 Li py 75 -0.946231 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.579656D-02 - MO Center= -5.2D-01, -1.3D+00, -4.8D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.585603D-02 + MO Center= -3.9D-01, -7.0D-02, -3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.340362 6 Li s 14 -15.307776 1 Li s - 73 -8.006263 5 Li s 98 -7.731340 6 Li s - 131 -7.718151 7 Li s 10 6.980117 1 Li s - 103 -4.338605 6 Li px 105 -4.287038 6 Li pz - 17 -3.288898 1 Li pz 15 -3.187102 1 Li px + 102 23.719858 6 Li s 14 -12.209490 1 Li s + 131 -6.066717 7 Li s 73 -5.869640 5 Li s + 98 -5.598220 6 Li s 10 5.016819 1 Li s + 103 -3.739241 6 Li px 105 -3.717094 6 Li pz + 15 -2.823014 1 Li px 17 -2.662211 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.763988D-02 - MO Center= 3.4D-02, -1.3D+00, 5.0D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.627088D-02 + MO Center= -2.1D-02, -2.7D+00, -4.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.071539 6 Li s 73 -7.117311 5 Li s - 131 -4.558995 7 Li s 14 -2.814318 1 Li s - 103 -2.176209 6 Li px 104 -1.910845 6 Li py - 105 -1.896096 6 Li pz 76 -1.658553 5 Li pz - 17 -1.555103 1 Li pz 132 -1.503787 7 Li px + 102 25.622472 6 Li s 14 -11.424421 1 Li s + 73 -7.370890 5 Li s 131 -7.058853 7 Li s + 98 -4.742805 6 Li s 10 4.130392 1 Li s + 103 -3.944344 6 Li px 105 -3.831969 6 Li pz + 17 -2.746809 1 Li pz 15 -2.608224 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.813954D-02 - MO Center= -5.8D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.798498D-02 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.155134 7 Li s 73 12.600070 5 Li s - 17 7.073341 1 Li pz 15 -7.000739 1 Li px - 74 -3.435677 5 Li px 134 3.439986 7 Li pz - 13 -2.399105 1 Li pz 69 -2.301333 5 Li s - 11 2.240400 1 Li px 127 2.072962 7 Li s + 131 -13.454993 7 Li s 73 13.362510 5 Li s + 17 7.382567 1 Li pz 15 -7.294488 1 Li px + 134 3.650918 7 Li pz 74 -3.631124 5 Li px + 13 -2.407455 1 Li pz 11 2.373537 1 Li px + 69 -2.248825 5 Li s 127 2.249088 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.822155D-02 - MO Center= -6.6D-01, -1.6D+00, -6.0D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.829106D-02 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.855551 7 Li s 73 37.260075 5 Li s - 17 15.668030 1 Li pz 15 -15.362993 1 Li px - 127 9.756189 7 Li s 69 -9.651771 5 Li s - 134 6.133796 7 Li pz 74 -5.986483 5 Li px - 13 -5.110844 1 Li pz 11 4.985776 1 Li px + 73 38.081091 5 Li s 131 -37.999990 7 Li s + 17 15.917135 1 Li pz 15 -15.654463 1 Li px + 69 -9.758801 5 Li s 127 9.750746 7 Li s + 134 6.208946 7 Li pz 74 -6.132558 5 Li px + 13 -5.143903 1 Li pz 11 5.069313 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.317634D-02 - MO Center= -1.5D+00, -2.3D+00, -1.5D+00, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 4.329249D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.208074 1 Li s 131 -16.707461 7 Li s - 73 -16.369718 5 Li s 10 -5.715781 1 Li s - 98 -4.075609 6 Li s 134 3.872693 7 Li pz - 69 3.764978 5 Li s 74 3.771549 5 Li px - 127 3.722587 7 Li s 76 -2.789318 5 Li pz + 14 30.774116 1 Li s 73 -17.967955 5 Li s + 131 -17.787645 7 Li s 10 -5.893635 1 Li s + 102 5.184475 6 Li s 74 4.079243 5 Li px + 134 4.097817 7 Li pz 98 -3.988882 6 Li s + 69 3.610781 5 Li s 127 3.602930 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.405398D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.443938D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.080202 1 Li s 131 -2.757825 7 Li s - 73 -2.588963 5 Li s 12 -2.428510 1 Li py - 16 2.160399 1 Li py 8 1.344087 1 Li py - 102 1.253930 6 Li s 98 -1.034071 6 Li s - 133 -0.921245 7 Li py 75 -0.916507 5 Li py + 12 2.722568 1 Li py 16 -2.225661 1 Li py + 8 -1.491171 1 Li py 102 -1.292932 6 Li s + 14 1.217556 1 Li s 75 1.001991 5 Li py + 133 0.998547 7 Li py 71 -0.884982 5 Li py + 129 -0.880801 7 Li py 100 -0.851773 6 Li py - Vector 54 Occ=0.000000D+00 E= 5.524704D-02 - MO Center= -3.0D-01, -1.5D+00, -3.4D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.536182D-02 + MO Center= -2.9D-01, -1.5D+00, -2.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.401220 7 Li s 73 17.066309 5 Li s - 53 -9.736560 4 H s 33 9.481172 2 H s - 17 9.187616 1 Li pz 15 -9.064791 1 Li px - 134 2.735816 7 Li pz 74 -2.668858 5 Li px - 69 2.016618 5 Li s 11 1.971105 1 Li px + 73 17.821191 5 Li s 131 -17.750844 7 Li s + 33 9.636186 2 H s 53 -9.548194 4 H s + 17 9.444736 1 Li pz 15 -9.293729 1 Li px + 74 -2.837257 5 Li px 134 2.843736 7 Li pz + 13 -2.031620 1 Li pz 11 1.996164 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.846851D-02 - MO Center= -2.6D-01, -1.3D+00, -2.9D-01, r^2= 1.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.813010D-02 + MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.348525 7 Li s 53 1.134406 4 H s - 73 -0.735745 5 Li s 87 0.658408 5 Li dyz - 142 -0.656043 7 Li dxy 116 -0.600512 6 Li dyz - 113 0.576471 6 Li dxy 15 0.568422 1 Li px - 17 -0.534926 1 Li pz 98 -0.401593 6 Li s + 131 1.516458 7 Li s 53 1.325709 4 H s + 14 -0.813965 1 Li s 142 -0.776795 7 Li dxy + 87 0.771451 5 Li dyz 73 -0.724229 5 Li s + 98 -0.709860 6 Li s 116 -0.629585 6 Li dyz + 113 0.614562 6 Li dxy 17 -0.597560 1 Li pz - Vector 56 Occ=0.000000D+00 E= 6.363566D-02 - MO Center= 2.6D-01, -5.1D-01, 1.5D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.420097D-02 + MO Center= 2.0D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.709402 2 H s 53 9.639567 4 H s - 98 -9.019443 6 Li s 14 -7.231315 1 Li s - 10 6.701365 1 Li s 73 5.711047 5 Li s - 69 -5.158077 5 Li s 131 4.835244 7 Li s - 127 -4.676920 7 Li s 102 -2.877965 6 Li s + 14 10.002133 1 Li s 33 -9.715420 2 H s + 53 -9.647277 4 H s 98 9.176453 6 Li s + 10 -7.061259 1 Li s 127 5.254215 7 Li s + 69 5.204269 5 Li s 73 -3.974639 5 Li s + 131 -3.940906 7 Li s 102 -2.769898 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.402353D-02 - MO Center= -1.7D-01, 5.4D-02, -6.0D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.501537D-02 + MO Center= -9.3D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.617466 1 Li s 33 -3.743724 2 H s - 53 -3.379139 4 H s 73 3.364029 5 Li s - 11 3.146867 1 Li px 14 -2.569423 1 Li s - 127 2.419185 7 Li s 150 2.085457 8 H s - 43 -1.985381 3 H s 98 -1.926389 6 Li s + 69 7.213013 5 Li s 127 -7.081844 7 Li s + 131 6.866960 7 Li s 73 -6.805921 5 Li s + 13 5.093179 1 Li pz 11 -4.935299 1 Li px + 17 -2.850311 1 Li pz 15 2.811309 1 Li px + 130 2.777889 7 Li pz 70 -2.762644 5 Li px - Vector 58 Occ=0.000000D+00 E= 7.491035D-02 - MO Center= -1.2D+00, -1.6D+00, -5.5D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.686777D-02 + MO Center= -8.0D-01, -1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.342078 7 Li s 127 -6.935335 7 Li s - 69 6.747218 5 Li s 73 -5.969914 5 Li s - 13 5.341413 1 Li pz 11 -4.249953 1 Li px - 17 -2.943737 1 Li pz 130 2.790635 7 Li pz - 15 2.593831 1 Li px 70 -2.458346 5 Li px + 53 8.526390 4 H s 33 8.415600 2 H s + 102 8.360013 6 Li s 10 -5.785633 1 Li s + 73 -3.339313 5 Li s 131 -3.042340 7 Li s + 11 -2.394536 1 Li px 127 -2.389005 7 Li s + 69 -2.255094 5 Li s 13 -2.238995 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.945442D-02 - MO Center= 2.5D-01, 6.8D-01, 2.5D-01, r^2= 2.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.186847D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.438311 6 Li s 33 8.333076 2 H s - 53 8.154679 4 H s 98 -4.434045 6 Li s - 73 -3.161759 5 Li s 131 -3.130515 7 Li s - 69 -2.615575 5 Li s 43 -2.498071 3 H s - 127 -2.504196 7 Li s 10 -2.221321 1 Li s + 102 6.454235 6 Li s 14 -4.312216 1 Li s + 150 -3.284134 8 H s 43 3.046100 3 H s + 33 -2.978828 2 H s 98 2.789085 6 Li s + 149 2.196763 8 H s 42 -2.134884 3 H s + 53 -2.104928 4 H s 131 -1.113289 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.008648D-02 - MO Center= -2.5D-01, -1.3D+00, -2.8D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.054949D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.302485 4 H s 33 11.042854 2 H s - 127 -9.387531 7 Li s 69 9.335574 5 Li s - 13 4.567013 1 Li pz 11 -4.515919 1 Li px - 97 -2.516438 6 Li pz 95 2.457509 6 Li px - 130 2.259876 7 Li pz 70 -2.220414 5 Li px + 53 -11.058246 4 H s 33 10.958958 2 H s + 69 9.314573 5 Li s 127 -9.258614 7 Li s + 11 -4.540633 1 Li px 13 4.518013 1 Li pz + 97 -2.460695 6 Li pz 95 2.435428 6 Li px + 130 2.223816 7 Li pz 70 -2.210278 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.895397D-02 - MO Center= -5.2D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.903160D-02 + MO Center= -6.1D-01, -1.5D+00, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.711633 5 Li dxy 145 -0.679099 7 Li dyz - 28 0.518062 1 Li dyz 25 -0.462931 1 Li dxy - 102 -0.398254 6 Li s 116 -0.384409 6 Li dyz - 113 0.314413 6 Li dxy 125 -0.310525 7 Li py - 67 0.295926 5 Li py 129 0.269027 7 Li py + 84 0.843344 5 Li dxy 145 -0.847092 7 Li dyz + 25 -0.522632 1 Li dxy 28 0.522972 1 Li dyz + 113 0.372261 6 Li dxy 116 -0.368011 6 Li dyz + 67 0.334514 5 Li py 125 -0.334908 7 Li py + 71 -0.280281 5 Li py 129 0.281413 7 Li py - Vector 62 Occ=0.000000D+00 E= 1.007347D-01 - MO Center= 1.9D-02, -1.4D-01, 1.1D-01, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.991047D-02 + MO Center= 1.7D-01, 4.1D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.571126 6 Li s 150 -2.100878 8 H s - 43 1.704514 3 H s 73 -1.408504 5 Li s - 98 1.345696 6 Li s 131 -1.339484 7 Li s - 10 -1.233283 1 Li s 149 1.221400 8 H s - 42 -1.021718 3 H s 14 -0.715838 1 Li s + 102 6.475386 6 Li s 14 -5.225392 1 Li s + 150 -2.732438 8 H s 43 2.688686 3 H s + 149 1.467356 8 H s 42 -1.458092 3 H s + 10 -1.426946 1 Li s 98 1.270118 6 Li s + 103 -0.928058 6 Li px 105 -0.910566 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.252132D-01 - MO Center= -9.3D-02, -1.2D+00, -2.5D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237906D-01 + MO Center= -1.3D-02, -1.4D+00, -1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.046905 2 H s 53 5.786720 4 H s - 10 -2.477268 1 Li s 94 -2.448817 6 Li s - 102 -2.290504 6 Li s 98 -2.160088 6 Li s - 95 1.690631 6 Li px 124 -1.615956 7 Li px - 97 1.586848 6 Li pz 68 -1.555259 5 Li pz + 33 5.803914 2 H s 53 5.771976 4 H s + 10 -2.665343 1 Li s 94 -2.448055 6 Li s + 98 -1.802845 6 Li s 95 1.786227 6 Li px + 97 1.748832 6 Li pz 68 -1.629955 5 Li pz + 124 -1.628226 7 Li px 65 -1.213572 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.292888D-01 - MO Center= -3.4D-01, -1.4D+00, -3.9D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.288112D-01 + MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -6.673670 4 H s 33 6.350912 2 H s - 97 -1.491393 6 Li pz 95 1.404360 6 Li px - 11 1.381920 1 Li px 13 -1.331476 1 Li pz - 65 1.301086 5 Li s 68 1.232481 5 Li pz - 123 -1.228675 7 Li s 124 -1.161856 7 Li px + 53 -6.549361 4 H s 33 6.504009 2 H s + 97 -1.472065 6 Li pz 95 1.435782 6 Li px + 13 -1.366502 1 Li pz 11 1.345754 1 Li px + 65 1.275621 5 Li s 123 -1.265656 7 Li s + 68 1.248437 5 Li pz 124 -1.232764 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.420605D-01 - MO Center= -6.7D-01, -1.6D+00, -7.0D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.425246D-01 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.735268 1 Li s 33 3.169427 2 H s - 53 2.974427 4 H s 10 -2.025409 1 Li s - 102 -1.789222 6 Li s 98 -1.086292 6 Li s - 73 -0.907974 5 Li s 131 -0.837902 7 Li s - 11 -0.730906 1 Li px 94 -0.715378 6 Li s + 14 3.102070 1 Li s 33 2.990453 2 H s + 53 2.987081 4 H s 10 -2.032132 1 Li s + 102 -1.941855 6 Li s 98 -0.936837 6 Li s + 11 -0.783605 1 Li px 13 -0.772464 1 Li pz + 94 -0.746787 6 Li s 15 0.600754 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.525886D-01 - MO Center= -6.9D-01, -1.6D+00, -6.5D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.521349D-01 + MO Center= -6.4D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.505124 6 Li s 73 -1.267246 5 Li s - 131 -1.199335 7 Li s 14 -0.893996 1 Li s - 145 -0.876886 7 Li dyz 84 -0.866887 5 Li dxy - 103 -0.548396 6 Li px 105 -0.542984 6 Li pz - 98 0.415284 6 Li s 12 -0.378872 1 Li py + 102 2.386979 6 Li s 84 -1.078114 5 Li dxy + 145 -1.072624 7 Li dyz 73 -1.015213 5 Li s + 131 -0.989357 7 Li s 25 0.489343 1 Li dxy + 28 0.480381 1 Li dyz 142 -0.416873 7 Li dxy + 103 -0.409720 6 Li px 105 -0.404090 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.776042D-01 - MO Center= -4.1D-01, -1.4D+00, -3.9D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769680D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.822045 6 Li s 73 -1.033493 5 Li s - 131 -0.993105 7 Li s 87 -0.935897 5 Li dyz - 142 -0.931109 7 Li dxy 145 0.719929 7 Li dyz - 84 0.705043 5 Li dxy 14 -0.664726 1 Li s - 113 -0.458996 6 Li dxy 116 -0.444907 6 Li dyz + 102 2.203909 6 Li s 73 -1.151807 5 Li s + 131 -1.147262 7 Li s 87 -1.019055 5 Li dyz + 142 -1.006185 7 Li dxy 145 0.741684 7 Li dyz + 84 0.724784 5 Li dxy 113 -0.573364 6 Li dxy + 116 -0.565774 6 Li dyz 71 -0.445187 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.873246D-01 - MO Center= 1.9D-01, -1.1D+00, 1.9D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.863152D-01 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.045134 6 Li dyz 113 1.022460 6 Li dxy - 87 -0.685343 5 Li dyz 142 0.681598 7 Li dxy - 143 -0.305171 7 Li dxz 85 0.303158 5 Li dxz - 144 0.295971 7 Li dyy 86 -0.294374 5 Li dyy - 112 -0.283156 6 Li dxx 117 0.280230 6 Li dzz + 116 -1.108065 6 Li dyz 113 1.088344 6 Li dxy + 142 0.847580 7 Li dxy 87 -0.841984 5 Li dyz + 84 -0.383465 5 Li dxy 145 0.369314 7 Li dyz + 28 0.261002 1 Li dyz 25 -0.257603 1 Li dxy + 71 -0.158215 5 Li py 129 0.158767 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.001807D-01 - MO Center= -1.9D-01, -1.3D+00, -2.5D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005779D-01 + MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.297715 5 Li s 127 2.240709 7 Li s - 53 -1.967527 4 H s 33 -1.956148 2 H s - 94 1.604689 6 Li s 14 -1.126524 1 Li s - 85 -1.090465 5 Li dxz 143 -1.047592 7 Li dxz - 10 -0.998239 1 Li s 52 -0.968681 4 H s + 69 2.199545 5 Li s 127 2.203842 7 Li s + 14 -1.971793 1 Li s 33 -1.496145 2 H s + 53 -1.495834 4 H s 94 1.407281 6 Li s + 85 -1.096427 5 Li dxz 143 -1.095083 7 Li dxz + 95 -0.945948 6 Li px 114 -0.949585 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.138098D-01 - MO Center= -2.0D-01, -1.3D+00, -2.9D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.123191D-01 + MO Center= -9.4D-04, -1.3D+00, -2.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.731750 4 H s 33 12.455459 2 H s - 98 -11.154714 6 Li s 14 -4.923107 1 Li s - 94 -3.897523 6 Li s 6 -3.053663 1 Li s - 102 2.895790 6 Li s 65 -2.656987 5 Li s - 123 -2.591024 7 Li s 127 -2.460587 7 Li s + 33 12.206517 2 H s 53 12.198186 4 H s + 98 -11.341419 6 Li s 102 4.320053 6 Li s + 94 -4.105395 6 Li s 14 -3.473075 1 Li s + 6 -2.854271 1 Li s 65 -2.593919 5 Li s + 123 -2.595431 7 Li s 68 -2.417745 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.239970D-01 - MO Center= 3.3D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224604D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.248044 1 Li s 98 -4.656112 6 Li s - 73 -2.647342 5 Li s 131 -2.170344 7 Li s - 53 1.827085 4 H s 52 1.609117 4 H s - 33 1.583039 2 H s 32 1.376932 2 H s - 127 1.368356 7 Li s 69 1.199202 5 Li s + 14 5.639344 1 Li s 131 -2.111049 7 Li s + 73 -2.035798 5 Li s 69 1.981263 5 Li s + 127 1.968804 7 Li s 98 -1.653593 6 Li s + 33 -1.563485 2 H s 102 -1.569050 6 Li s + 53 -1.559899 4 H s 10 -1.338798 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.307667D-01 - MO Center= -6.8D-01, -1.6D+00, -6.0D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.310137D-01 + MO Center= -6.1D-01, -1.5D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.342115 7 Li s 73 8.932845 5 Li s - 17 5.628785 1 Li pz 15 -5.461597 1 Li px - 134 1.841306 7 Li pz 74 -1.781527 5 Li px - 69 1.406988 5 Li s 127 -1.340796 7 Li s - 32 1.294592 2 H s 52 -1.125162 4 H s + 73 9.372317 5 Li s 131 -9.311851 7 Li s + 17 5.720476 1 Li pz 15 -5.636284 1 Li px + 74 -1.898438 5 Li px 134 1.897577 7 Li pz + 127 -1.475162 7 Li s 69 1.450481 5 Li s + 52 -1.281919 4 H s 32 1.274935 2 H s - Vector 73 Occ=0.000000D+00 E= 2.413409D-01 - MO Center= -5.4D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.415666D-01 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.293129 2 H s 53 -5.173555 4 H s - 69 2.444040 5 Li s 127 -2.455881 7 Li s - 52 -1.579356 4 H s 32 1.524380 2 H s - 95 1.193953 6 Li px 97 -1.169573 6 Li pz - 68 1.122177 5 Li pz 72 1.127385 5 Li pz + 33 5.109184 2 H s 53 -5.123729 4 H s + 69 2.359280 5 Li s 127 -2.356368 7 Li s + 32 1.428568 2 H s 52 -1.421915 4 H s + 72 1.142911 5 Li pz 97 -1.141293 6 Li pz + 128 -1.144854 7 Li px 88 1.129891 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657219D-01 - MO Center= -1.5D-01, -1.3D+00, -1.4D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637741D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.480057 6 Li s 14 -1.268724 1 Li s - 113 -1.142433 6 Li dxy 116 -1.132366 6 Li dyz - 28 -1.048242 1 Li dyz 25 -1.028461 1 Li dxy - 26 0.801113 1 Li dxz 27 -0.777541 1 Li dyy - 115 -0.704350 6 Li dyy 96 0.631239 6 Li py + 102 2.019117 6 Li s 25 -1.509260 1 Li dxy + 28 -1.478807 1 Li dyz 113 -1.407113 6 Li dxy + 116 -1.396548 6 Li dyz 73 -0.799080 5 Li s + 8 -0.745121 1 Li py 131 -0.738688 7 Li s + 96 0.572298 6 Li py 14 -0.415434 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.761353D-01 - MO Center= -9.7D-01, -1.7D+00, -9.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.764204D-01 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.538581 1 Li dxy 28 -1.519899 1 Li dyz - 145 -1.015335 7 Li dyz 84 0.994143 5 Li dxy - 53 -0.899028 4 H s 33 0.890000 2 H s - 87 -0.641931 5 Li dyz 142 0.643089 7 Li dxy - 52 -0.576751 4 H s 32 0.530058 2 H s + 28 -1.577092 1 Li dyz 25 1.553473 1 Li dxy + 145 -1.132301 7 Li dyz 84 1.120620 5 Li dxy + 87 -0.722116 5 Li dyz 142 0.707650 7 Li dxy + 53 -0.420848 4 H s 33 0.394087 2 H s + 52 -0.291387 4 H s 32 0.196535 2 H s - Vector 76 Occ=0.000000D+00 E= 2.786467D-01 - MO Center= -6.0D-01, -1.6D+00, -6.5D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.787817D-01 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.452982 2 H s 53 -8.475895 4 H s - 52 -5.283117 4 H s 32 5.245527 2 H s - 95 3.065412 6 Li px 97 -2.923219 6 Li pz - 73 2.535544 5 Li s 68 2.455483 5 Li pz - 124 -2.449550 7 Li px 131 -2.433313 7 Li s + 33 8.464643 2 H s 53 -8.481413 4 H s + 52 -5.273791 4 H s 32 5.240044 2 H s + 97 -3.037932 6 Li pz 95 2.950654 6 Li px + 68 2.547492 5 Li pz 124 -2.531553 7 Li px + 131 -2.482015 7 Li s 73 2.428740 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.881150D-01 - MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871386D-01 + MO Center= -5.4D-02, -1.3D+00, -6.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.797396 2 H s 53 5.758215 4 H s - 52 4.919863 4 H s 32 4.877294 2 H s - 10 -4.689067 1 Li s 94 -4.416840 6 Li s - 65 -2.989643 5 Li s 123 -2.875390 7 Li s - 68 -2.806845 5 Li pz 124 -2.741683 7 Li px + 33 5.135111 2 H s 53 5.092017 4 H s + 94 -5.014852 6 Li s 32 4.713800 2 H s + 52 4.693416 4 H s 10 -3.767718 1 Li s + 95 3.107098 6 Li px 97 3.044846 6 Li pz + 65 -2.758492 5 Li s 123 -2.765749 7 Li s - Vector 78 Occ=0.000000D+00 E= 2.994869D-01 - MO Center= -1.3D-01, -1.2D+00, -7.8D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.962104D-01 + MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.158110 1 Li s 102 -11.695533 6 Li s - 10 -4.948393 1 Li s 6 -4.547838 1 Li s - 94 4.473447 6 Li s 9 -3.924202 1 Li pz - 7 -3.792394 1 Li px 95 -3.789074 6 Li px - 97 -3.806811 6 Li pz 131 -3.301798 7 Li s + 14 17.693397 1 Li s 102 -11.481102 6 Li s + 10 -5.544091 1 Li s 6 -4.872912 1 Li s + 7 -4.167452 1 Li px 9 -4.079099 1 Li pz + 94 3.455047 6 Li s 95 -3.465368 6 Li px + 97 -3.388313 6 Li pz 114 3.052222 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.154577D-01 - MO Center= -5.2D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.155364D-01 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.232354 2 H s 53 -10.087462 4 H s - 69 6.603173 5 Li s 127 -6.631431 7 Li s - 32 5.304854 2 H s 52 -5.174139 4 H s - 65 4.193059 5 Li s 123 -4.180482 7 Li s - 124 -3.703491 7 Li px 68 3.669495 5 Li pz + 33 10.237328 2 H s 53 -10.198193 4 H s + 69 6.651100 5 Li s 127 -6.657941 7 Li s + 32 5.276849 2 H s 52 -5.256928 4 H s + 65 4.207134 5 Li s 123 -4.222081 7 Li s + 68 3.806909 5 Li pz 124 -3.802776 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.425844D-01 - MO Center= -3.8D-01, -3.3D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402687D-01 + MO Center= -3.9D-01, 3.0D-02, -4.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.578140 1 Li s 131 -5.367095 7 Li s - 73 -5.162523 5 Li s 123 3.518329 7 Li s - 65 3.410309 5 Li s 33 -3.148586 2 H s - 127 3.036227 7 Li s 53 -3.007640 4 H s - 69 2.935722 5 Li s 10 -2.740227 1 Li s + 14 10.796522 1 Li s 73 -5.343469 5 Li s + 131 -5.290187 7 Li s 53 -3.835364 4 H s + 33 -3.763052 2 H s 65 3.548215 5 Li s + 123 3.496017 7 Li s 69 3.141498 5 Li s + 127 3.084686 7 Li s 10 -2.710476 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.584529D-01 - MO Center= -2.7D-01, -9.4D-02, -2.7D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592554D-01 + MO Center= -1.3D-01, -3.0D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.070775 6 Li s 131 -4.314039 7 Li s - 73 -4.078314 5 Li s 53 -2.833893 4 H s - 33 -2.753705 2 H s 10 -1.980805 1 Li s - 14 1.838595 1 Li s 6 -1.795613 1 Li s - 94 -1.789794 6 Li s 127 1.712873 7 Li s + 102 5.299708 6 Li s 73 -3.723546 5 Li s + 131 -3.715010 7 Li s 14 2.647903 1 Li s + 33 -2.585301 2 H s 53 -2.530568 4 H s + 10 -2.142324 1 Li s 6 -1.846463 1 Li s + 94 -1.750856 6 Li s 127 1.745930 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.656056D-01 - MO Center= -2.4D-02, 1.4D+00, -3.0D-03, r^2= 2.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.630384D-01 + MO Center= -2.6D-01, 5.9D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.997499 6 Li s 73 -5.034925 5 Li s - 131 -4.748518 7 Li s 53 3.796024 4 H s - 33 3.742247 2 H s 14 -3.669634 1 Li s - 98 -2.501435 6 Li s 103 -2.295029 6 Li px - 105 -2.248002 6 Li pz 42 1.310312 3 H s + 102 11.070329 6 Li s 131 -4.359961 7 Li s + 73 -4.320845 5 Li s 53 3.828047 4 H s + 33 3.786633 2 H s 98 -2.547813 6 Li s + 14 -1.934366 1 Li s 103 -1.908505 6 Li px + 105 -1.868206 6 Li pz 10 -1.378759 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.746521D-01 - MO Center= -3.6D-01, -1.4D+00, -3.7D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.750424D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.174165 1 Li s 73 -3.516331 5 Li s - 131 -3.360182 7 Li s 94 -2.928697 6 Li s - 98 -1.951089 6 Li s 102 1.783996 6 Li s - 10 1.490279 1 Li s 115 1.339189 6 Li dyy - 126 -1.221378 7 Li pz 66 -1.208407 5 Li px + 14 5.339300 1 Li s 73 -3.940173 5 Li s + 131 -3.937560 7 Li s 94 -3.086082 6 Li s + 102 2.734065 6 Li s 98 -2.268326 6 Li s + 115 1.474012 6 Li dyy 10 1.304744 1 Li s + 66 -1.269095 5 Li px 126 -1.271464 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.817424D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818935D-01 + MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.272248 7 Li s 73 12.211070 5 Li s - 33 5.585911 2 H s 53 -5.589199 4 H s - 17 5.293509 1 Li pz 15 -5.188542 1 Li px - 65 -2.424756 5 Li s 123 2.372058 7 Li s - 52 -2.205054 4 H s 32 2.168287 2 H s + 73 12.445357 5 Li s 131 -12.380291 7 Li s + 53 -5.645265 4 H s 33 5.600975 2 H s + 17 5.378845 1 Li pz 15 -5.289408 1 Li px + 123 2.376690 7 Li s 65 -2.363561 5 Li s + 32 2.212512 2 H s 52 -2.215853 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882268D-01 - MO Center= 2.6D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879574D-01 + MO Center= 2.7D-01, -9.5D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.357791 6 Li s 96 -1.063414 6 Li py - 92 0.913702 6 Li py 100 0.660838 6 Li py - 67 -0.571989 5 Li py 125 -0.549588 7 Li py - 63 0.513906 5 Li py 73 -0.511017 5 Li s - 121 0.500482 7 Li py 14 -0.426395 1 Li s + 96 1.095221 6 Li py 92 -0.902450 6 Li py + 102 0.764768 6 Li s 131 -0.764197 7 Li s + 100 -0.666444 6 Li py 33 0.639704 2 H s + 67 0.559773 5 Li py 125 0.554447 7 Li py + 14 0.519282 1 Li s 63 -0.514192 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.901282D-01 - MO Center= -3.5D-01, -1.4D+00, -6.1D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897915D-01 + MO Center= -3.8D-01, -1.2D+00, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.885198 6 Li s 14 -2.595304 1 Li s - 94 -1.263870 6 Li s 33 -1.124225 2 H s - 66 1.091699 5 Li px 126 1.032903 7 Li pz - 53 -0.905041 4 H s 15 -0.841351 1 Li px - 17 -0.678075 1 Li pz 85 0.666245 5 Li dxz + 102 4.770575 6 Li s 14 -2.928374 1 Li s + 94 -1.501224 6 Li s 66 1.016969 5 Li px + 126 1.000039 7 Li pz 15 -0.934929 1 Li px + 103 -0.929916 6 Li px 105 -0.918703 6 Li pz + 131 -0.914326 7 Li s 17 -0.884885 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.937310D-01 - MO Center= -7.1D-03, -1.1D+00, 1.6D-01, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936876D-01 + MO Center= 1.2D-01, -1.3D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.508824 4 H s 33 -2.245265 2 H s - 131 1.127596 7 Li s 73 -1.097183 5 Li s - 11 -0.933415 1 Li px 13 0.880541 1 Li pz - 31 -0.725371 2 H s 51 0.720162 4 H s - 141 0.689404 7 Li dxx 88 -0.685955 5 Li dzz + 53 -2.462593 4 H s 33 2.443857 2 H s + 131 -1.360209 7 Li s 73 1.332240 5 Li s + 11 0.919634 1 Li px 13 -0.922299 1 Li pz + 88 0.740227 5 Li dzz 141 -0.740482 7 Li dxx + 31 0.722716 2 H s 51 -0.720868 4 H s - Vector 88 Occ=0.000000D+00 E= 4.096506D-01 - MO Center= 1.3D+00, -1.3D+00, -1.9D+00, r^2= 9.3D+00 + Vector 88 Occ=0.000000D+00 E= 4.091634D-01 + MO Center= -1.9D-01, -1.2D+00, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.202482 5 Li py 63 -0.995932 5 Li py - 71 -0.848372 5 Li py 96 -0.679892 6 Li py - 92 0.648065 6 Li py 100 0.610465 6 Li py - 33 0.577808 2 H s 95 0.578024 6 Li px - 97 0.540800 6 Li pz 68 -0.504084 5 Li pz + 96 1.009465 6 Li py 125 -0.843204 7 Li py + 92 -0.794127 6 Li py 67 -0.772934 5 Li py + 100 -0.761191 6 Li py 121 0.717907 7 Li py + 63 0.664147 5 Li py 129 0.645448 7 Li py + 71 0.605094 5 Li py 53 -0.508990 4 H s - Vector 89 Occ=0.000000D+00 E= 4.099817D-01 - MO Center= -2.2D+00, -1.5D+00, 1.1D+00, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.096803D-01 + MO Center= -6.1D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.296987 7 Li py 121 -1.047709 7 Li py - 129 -0.859889 7 Li py 25 0.533228 1 Li dxy - 53 0.525077 4 H s 67 -0.483637 5 Li py - 124 -0.475907 7 Li px 96 -0.456500 6 Li py - 97 0.454202 6 Li pz 92 0.447825 6 Li py + 67 1.186553 5 Li py 125 -1.138584 7 Li py + 63 -0.917072 5 Li py 121 0.875369 7 Li py + 71 -0.703002 5 Li py 129 0.665256 7 Li py + 28 0.511268 1 Li dyz 25 -0.489644 1 Li dxy + 75 0.274125 5 Li py 145 0.257236 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.132903D-01 - MO Center= 1.0D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.129236D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.450356 4 H s 33 4.252894 2 H s - 26 3.223118 1 Li dxz 97 2.946188 6 Li pz - 95 2.862636 6 Li px 7 2.605810 1 Li px - 112 -2.544770 6 Li dxx 117 -2.552213 6 Li dzz - 9 2.501853 1 Li pz 102 -2.259139 6 Li s + 33 4.467971 2 H s 53 4.418540 4 H s + 26 3.397029 1 Li dxz 95 3.222558 6 Li px + 97 3.146968 6 Li pz 112 -2.736452 6 Li dxx + 7 2.703279 1 Li px 117 -2.685947 6 Li dzz + 9 2.667712 1 Li pz 114 -2.560743 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.321967D-01 - MO Center= -2.4D-01, -1.2D+00, -1.9D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.322328D-01 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.869875 2 H s 53 -5.392153 4 H s - 95 3.178767 6 Li px 97 -2.996619 6 Li pz - 32 2.851621 2 H s 52 -2.715077 4 H s - 127 -2.565758 7 Li s 73 -2.494973 5 Li s - 69 2.458148 5 Li s 131 2.439967 7 Li s + 53 -5.656437 4 H s 33 5.602028 2 H s + 97 -3.142136 6 Li pz 95 3.068440 6 Li px + 32 2.788298 2 H s 52 -2.799189 4 H s + 69 2.560132 5 Li s 127 -2.548704 7 Li s + 73 -2.532761 5 Li s 131 2.542610 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.476631D-01 - MO Center= -5.5D-01, -8.1D-01, -5.0D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.474739D-01 + MO Center= -6.2D-01, -9.7D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 7.024866 4 H s 33 6.701779 2 H s - 98 -4.346300 6 Li s 26 -4.008423 1 Li dxz - 68 -3.286657 5 Li pz 124 -3.225108 7 Li px - 88 -2.991784 5 Li dzz 141 -2.965932 7 Li dxx - 146 -2.695783 7 Li dzz 83 -2.638781 5 Li dxx + 33 6.618968 2 H s 53 6.567992 4 H s + 98 -4.428611 6 Li s 26 -4.284628 1 Li dxz + 68 -3.224717 5 Li pz 124 -3.191949 7 Li px + 88 -2.959214 5 Li dzz 141 -2.928609 7 Li dxx + 146 -2.673469 7 Li dzz 83 -2.655508 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.529884D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.527171D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.712542 1 Li py 53 -1.317010 4 H s - 33 -1.245119 2 H s 4 -1.215404 1 Li py - 12 -1.162182 1 Li py 98 0.877117 6 Li s - 16 0.736742 1 Li py 68 0.643147 5 Li pz - 124 0.632852 7 Li px 26 0.543079 1 Li dxz + 53 2.534466 4 H s 33 2.497016 2 H s + 98 -1.985624 6 Li s 8 -1.719681 1 Li py + 4 1.242027 1 Li py 26 -1.241268 1 Li dxz + 12 1.211331 1 Li py 68 -1.124229 5 Li pz + 124 -1.102381 7 Li px 88 -0.989089 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.596562D-01 - MO Center= 8.2D-01, 4.0D+00, 8.4D-01, r^2= 4.9D+00 + Vector 94 Occ=0.000000D+00 E= 4.627300D-01 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.228205 7 Li s 73 1.173465 5 Li s - 9 -0.985393 1 Li pz 7 0.958430 1 Li px - 32 0.802633 2 H s 52 -0.731001 4 H s - 13 0.491465 1 Li pz 11 -0.484453 1 Li px - 66 0.405100 5 Li px 47 -0.396812 3 H px + 9 -1.609267 1 Li pz 32 1.605138 2 H s + 52 -1.610383 4 H s 7 1.581973 1 Li px + 13 1.139381 1 Li pz 11 -1.125750 1 Li px + 69 0.940556 5 Li s 127 -0.944607 7 Li s + 33 0.599141 2 H s 53 -0.570931 4 H s - Vector 95 Occ=0.000000D+00 E= 4.737168D-01 - MO Center= -8.5D-01, -1.5D+00, -9.1D-01, r^2= 9.5D+00 + Vector 95 Occ=0.000000D+00 E= 4.744504D-01 + MO Center= -7.2D-01, -6.8D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.056221 7 Li s 73 6.981850 5 Li s - 32 -5.296190 2 H s 52 5.243809 4 H s - 33 -5.152938 2 H s 127 5.094343 7 Li s - 69 -4.968307 5 Li s 53 4.904482 4 H s - 7 -4.155679 1 Li px 9 3.988818 1 Li pz + 73 7.228954 5 Li s 131 -7.224978 7 Li s + 32 -5.086354 2 H s 52 5.110923 4 H s + 53 5.105136 4 H s 33 -5.071709 2 H s + 69 -4.994064 5 Li s 127 4.964299 7 Li s + 9 3.918989 1 Li pz 7 -3.852681 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.918980D-01 - MO Center= -2.9D-01, -9.3D-02, -2.4D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.968824D-01 + MO Center= -4.7D-01, -7.9D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.359860 1 Li dzz 24 3.260786 1 Li dxx - 9 2.637062 1 Li pz 97 2.591447 6 Li pz - 102 2.368363 6 Li s 95 2.340810 6 Li px - 7 2.290807 1 Li px 6 -1.936940 1 Li s - 117 -1.891094 6 Li dzz 53 1.834346 4 H s + 24 3.744642 1 Li dxx 29 3.735751 1 Li dzz + 7 3.134112 1 Li px 102 3.092553 6 Li s + 9 3.066958 1 Li pz 95 2.732696 6 Li px + 97 2.681776 6 Li pz 114 -2.133201 6 Li dxz + 112 -2.078916 6 Li dxx 117 -2.040220 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.093628D-01 - MO Center= 4.7D-01, 2.0D+00, 4.7D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.981101D-01 + MO Center= 6.0D-01, 2.8D+00, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.526778 6 Li s 33 -5.206310 2 H s - 53 -5.103697 4 H s 94 2.504618 6 Li s - 99 -1.820782 6 Li px 101 -1.782669 6 Li pz - 68 1.706382 5 Li pz 124 1.712995 7 Li px - 88 1.631788 5 Li dzz 141 1.625881 7 Li dxx + 98 5.012157 6 Li s 53 -4.191321 4 H s + 33 -4.106003 2 H s 94 2.246068 6 Li s + 99 -1.451307 6 Li px 101 -1.424100 6 Li pz + 68 1.414902 5 Li pz 124 1.384735 7 Li px + 88 1.352350 5 Li dzz 141 1.335498 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.329919D-01 + MO Center= 7.1D-01, 3.8D+00, 7.2D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.479995 3 H s 149 -3.444276 8 H s + 33 3.356907 2 H s 53 3.365812 4 H s + 102 -3.325583 6 Li s 98 -3.177717 6 Li s + 14 3.088551 1 Li s 150 2.805834 8 H s + 43 -2.725824 3 H s 32 1.989378 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.360358D-01 + MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.495979 5 Li s 131 -3.452101 7 Li s + 68 -2.542106 5 Li pz 124 2.534414 7 Li px + 88 -2.439288 5 Li dzz 141 2.427119 7 Li dxx + 65 2.287285 5 Li s 123 -2.268851 7 Li s + 9 -2.219911 1 Li pz 7 2.197855 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.391864D-01 + MO Center= 1.2D-01, -4.0D-01, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.936724 2 H s 53 7.954912 4 H s + 32 5.392043 2 H s 52 5.396389 4 H s + 98 -5.303627 6 Li s 102 4.804791 6 Li s + 112 -3.059943 6 Li dxx 117 -3.046408 6 Li dzz + 14 -2.931722 1 Li s 95 2.856080 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.206278D-01 + MO Center= 8.2D-02, -1.4D+00, 5.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.258533 4 H s 32 9.184688 2 H s + 97 -3.745310 6 Li pz 95 3.654013 6 Li px + 53 -3.333074 4 H s 33 3.292564 2 H s + 65 3.077816 5 Li s 123 -3.053929 7 Li s + 68 3.032419 5 Li pz 124 -2.987276 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.369511D-01 + MO Center= 1.3D-02, -1.4D+00, 1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.168189 2 H s 52 8.104352 4 H s + 94 -5.994617 6 Li s 68 -3.517447 5 Li pz + 124 -3.513892 7 Li px 6 -3.358399 1 Li s + 33 3.061000 2 H s 53 3.050926 4 H s + 95 3.009720 6 Li px 97 2.940695 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647277D-01 + MO Center= -1.4D-02, -1.4D+00, -2.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823834 2 H py 58 -0.822103 4 H py + 116 -0.443749 6 Li dyz 113 0.419144 6 Li dxy + 32 0.410290 2 H s 142 -0.361819 7 Li dxy + 87 0.348498 5 Li dyz 25 0.273544 1 Li dxy + 28 -0.266869 1 Li dyz 94 -0.230137 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999898D-01 + MO Center= -2.6D-02, -1.4D+00, -3.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838405 2 H py 58 0.837068 4 H py + 102 0.495992 6 Li s 53 -0.484313 4 H s + 142 -0.455520 7 Li dxy 87 -0.450085 5 Li dyz + 98 0.452033 6 Li s 96 -0.397702 6 Li py + 116 0.373898 6 Li dyz 113 0.369533 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.587623D-01 + MO Center= -4.2D-01, -1.4D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.827247 2 H s 52 -2.826357 4 H s + 9 -1.745210 1 Li pz 7 1.704308 1 Li px + 29 -1.367086 1 Li dzz 24 1.352638 1 Li dxx + 97 -0.883454 6 Li pz 39 -0.873689 2 H pz + 57 0.864322 4 H px 95 0.858247 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.105664D-01 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.218787 2 H s 53 -1.221703 4 H s + 97 -1.050976 6 Li pz 95 1.034797 6 Li px + 112 -1.031446 6 Li dxx 117 1.034601 6 Li dzz + 32 1.009507 2 H s 52 -1.001505 4 H s + 37 0.802579 2 H px 59 -0.803290 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.224172D-01 + MO Center= -1.4D-01, -8.6D-01, -1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.540896 1 Li s 52 -2.447819 4 H s + 32 -2.403421 2 H s 33 1.563388 2 H s + 53 1.546173 4 H s 98 -1.433428 6 Li s + 102 1.411889 6 Li s 14 -1.302442 1 Li s + 7 1.137352 1 Li px 9 1.106440 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.312556D-01 + MO Center= 7.2D-01, 4.0D+00, 7.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.563569 6 Li s 98 -1.596024 6 Li s + 53 1.368738 4 H s 33 1.337346 2 H s + 73 -0.950441 5 Li s 131 -0.953065 7 Li s + 6 0.785689 1 Li s 148 -0.726480 8 H s + 41 -0.712374 3 H s 32 -0.688423 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.528373D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849036 3 H px 154 -0.849301 8 H px + 49 -0.844555 3 H pz 156 0.844485 8 H pz + 53 -0.317067 4 H s 33 0.308097 2 H s + 52 -0.267830 4 H s 32 0.263587 2 H s + 73 -0.162230 5 Li s 97 -0.161189 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.536455D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183399 3 H py 155 -1.183849 8 H py + 102 -0.498091 6 Li s 94 -0.388161 6 Li s + 73 0.380418 5 Li s 131 0.368391 7 Li s + 52 0.338899 4 H s 32 0.314030 2 H s + 14 -0.253906 1 Li s 10 0.188017 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.917134D-01 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.577234 5 Li s 123 1.573367 7 Li s + 94 -1.111983 6 Li s 69 0.990204 5 Li s + 115 0.985565 6 Li dyy 127 0.989536 7 Li s + 98 -0.980342 6 Li s 33 -0.972827 2 H s + 53 -0.972928 4 H s 59 0.697263 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.115050D+00 + MO Center= -3.8D-01, -1.4D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.933393 5 Li dxy 139 -0.912854 7 Li dyz + 136 -0.746447 7 Li dxy 81 0.737059 5 Li dyz + 110 -0.614124 6 Li dyz 107 0.592853 6 Li dxy + 84 -0.419118 5 Li dxy 145 0.412000 7 Li dyz + 142 0.235163 7 Li dxy 87 -0.232981 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119158D+00 + MO Center= -1.1D-01, -1.4D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.844083 5 Li dxy 107 -0.834522 6 Li dxy + 139 0.831662 7 Li dyz 110 -0.820232 6 Li dyz + 136 0.637145 7 Li dxy 81 0.623192 5 Li dyz + 113 0.414115 6 Li dxy 116 0.407524 6 Li dyz + 84 -0.384461 5 Li dxy 145 -0.380007 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127302D+00 + MO Center= -7.0D-01, -1.5D+00, -3.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.915628 6 Li s 98 1.501480 6 Li s + 102 -1.497080 6 Li s 33 -0.996979 2 H s + 53 -0.803558 4 H s 137 0.756198 7 Li dxz + 95 -0.696108 6 Li px 79 0.668588 5 Li dxz + 115 -0.660070 6 Li dyy 140 0.649858 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.130564D+00 + MO Center= -4.5D-01, -1.5D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.349036 4 H s 33 2.272453 2 H s + 131 1.699700 7 Li s 73 -1.657134 5 Li s + 52 -1.090448 4 H s 32 1.042217 2 H s + 79 0.941382 5 Li dxz 137 -0.883301 7 Li dxz + 97 -0.837018 6 Li pz 95 0.765036 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.134240D+00 + MO Center= 1.4D-01, -1.4D+00, 1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.003926 6 Li dxy 110 0.986817 6 Li dyz + 78 0.960409 5 Li dxy 139 0.948935 7 Li dyz + 102 0.773129 6 Li s 113 -0.613809 6 Li dxy + 116 -0.598346 6 Li dyz 84 -0.479984 5 Li dxy + 145 -0.472222 7 Li dyz 73 -0.343430 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140170D+00 + MO Center= 1.1D-02, -1.4D+00, 9.3D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.945434 5 Li dxy 139 -0.948028 7 Li dyz + 110 0.907955 6 Li dyz 107 -0.881096 6 Li dxy + 84 -0.498716 5 Li dxy 145 0.497295 7 Li dyz + 81 -0.417865 5 Li dyz 136 0.409905 7 Li dxy + 116 -0.349018 6 Li dyz 113 0.334720 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143654D+00 + MO Center= -5.5D-01, -1.5D+00, -5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.118671 1 Li s 14 -3.904035 1 Li s + 10 1.961189 1 Li s 27 -1.631235 1 Li dyy + 73 1.559560 5 Li s 131 1.563013 7 Li s + 24 -0.891863 1 Li dxx 29 -0.875598 1 Li dzz + 23 -0.870636 1 Li dzz 65 -0.873766 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.146121D+00 + MO Center= 3.2D-01, -1.3D+00, 3.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.525505 6 Li s 6 -2.874919 1 Li s + 65 2.340010 5 Li s 123 2.334689 7 Li s + 98 2.007797 6 Li s 33 -1.897716 2 H s + 53 -1.901727 4 H s 102 -1.833956 6 Li s + 14 1.788890 1 Li s 115 -1.684582 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160799D+00 + MO Center= -1.8D-01, -1.4D+00, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.858565 2 H s 53 -2.863866 4 H s + 65 2.792618 5 Li s 123 -2.786868 7 Li s + 32 1.795451 2 H s 52 -1.797640 4 H s + 69 1.428961 5 Li s 127 -1.428641 7 Li s + 97 -0.976923 6 Li pz 82 -0.963233 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167139D+00 + MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.206542 5 Li dyz 136 1.201857 7 Li dxy + 102 0.735538 6 Li s 87 -0.610750 5 Li dyz + 142 -0.606235 7 Li dxy 139 -0.519588 7 Li dyz + 78 -0.502315 5 Li dxy 107 0.469020 6 Li dxy + 110 0.460237 6 Li dyz 73 -0.359645 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175011D+00 + MO Center= 5.9D-01, -1.3D+00, 5.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.900433 1 Li s 94 -1.847457 6 Li s + 108 1.785591 6 Li dxz 114 -1.521880 6 Li dxz + 123 1.456086 7 Li s 65 1.443951 5 Li s + 14 -1.345081 1 Li s 102 1.010848 6 Li s + 95 0.736513 6 Li px 97 0.724363 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179156D+00 + MO Center= -9.2D-02, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.070327 5 Li dyz 136 -1.060837 7 Li dxy + 110 0.858235 6 Li dyz 107 -0.838167 6 Li dxy + 87 -0.602942 5 Li dyz 142 0.597293 7 Li dxy + 116 -0.539226 6 Li dyz 113 0.522983 6 Li dxy + 139 0.330806 7 Li dyz 78 -0.318375 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191563D+00 + MO Center= -7.8D-01, -1.5D+00, -7.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.645480 5 Li s 123 -2.639313 7 Li s + 69 1.893928 5 Li s 127 -1.886956 7 Li s + 73 -1.726529 5 Li s 131 1.723053 7 Li s + 13 1.213904 1 Li pz 11 -1.195649 1 Li px + 86 -1.016034 5 Li dyy 144 1.013372 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196452D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350583 1 Li dxy 22 1.331674 1 Li dyz + 25 -0.777763 1 Li dxy 28 -0.766481 1 Li dyz + 14 -0.434282 1 Li s 94 -0.419010 6 Li s + 6 0.375685 1 Li s 102 0.358277 6 Li s + 20 -0.335922 1 Li dxz 27 -0.278002 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205418D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.246757 6 Li s 6 -3.733389 1 Li s + 10 -1.800211 1 Li s 112 -1.774954 6 Li dxx + 117 -1.776921 6 Li dzz 115 -1.684459 6 Li dyy + 27 1.660672 1 Li dyy 65 -1.608202 5 Li s + 26 -1.590369 1 Li dxz 123 -1.591639 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244645D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.425824 1 Li dyz 19 1.401561 1 Li dxy + 28 0.968702 1 Li dyz 25 -0.951498 1 Li dxy + 145 0.381723 7 Li dyz 84 -0.377211 5 Li dxy + 87 0.222711 5 Li dyz 142 -0.217893 7 Li dxy + 67 0.204560 5 Li py 125 -0.204552 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.275963D+00 + MO Center= -8.8D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.902736 5 Li s 131 -1.911142 7 Li s + 17 1.175985 1 Li pz 15 -1.154439 1 Li px + 53 -0.936381 4 H s 33 0.915330 2 H s + 23 0.891864 1 Li dzz 18 -0.880847 1 Li dxx + 32 -0.880036 2 H s 52 0.870302 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330701D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.089169 5 Li s 123 5.048400 7 Li s + 14 4.164958 1 Li s 6 -3.598354 1 Li s + 94 -2.072648 6 Li s 73 -1.846501 5 Li s + 131 -1.817437 7 Li s 27 1.716842 1 Li dyy + 26 1.508428 1 Li dxz 33 -1.405904 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344106D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.418930 3 H s 148 -6.417787 8 H s + 49 2.798962 3 H pz 156 2.799374 8 H pz + 47 2.775972 3 H px 154 2.776368 8 H px + 14 1.652457 1 Li s 65 1.308707 5 Li s + 123 1.302389 7 Li s 149 -1.037653 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.411432D+00 + MO Center= -4.4D-01, -1.4D+00, -4.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.383666 7 Li s 65 5.328218 5 Li s + 94 -3.368085 6 Li s 146 -2.162416 7 Li dzz + 83 -2.142059 5 Li dxx 144 -2.004566 7 Li dyy + 86 -1.987391 5 Li dyy 98 -1.930572 6 Li s + 141 -1.927324 7 Li dxx 88 -1.908459 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.451889D+00 + MO Center= -1.4D-01, -1.4D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.792493 5 Li s 123 -9.785664 7 Li s + 83 -3.582937 5 Li dxx 88 -3.586111 5 Li dzz + 141 3.572767 7 Li dxx 146 3.582360 7 Li dzz + 86 -3.352553 5 Li dyy 144 3.346425 7 Li dyy + 82 -2.078407 5 Li dzz 135 2.072902 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.507766D+00 + MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.989365 5 Li s 123 11.997957 7 Li s + 6 7.545947 1 Li s 94 6.406547 6 Li s + 88 -4.882876 5 Li dzz 141 -4.879778 7 Li dxx + 33 4.718743 2 H s 53 4.727523 4 H s + 83 -4.131225 5 Li dxx 86 -4.121634 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535723D+00 + MO Center= 5.0D-01, -1.3D+00, 5.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.218925 6 Li s 112 -6.959149 6 Li dxx + 117 -6.957171 6 Li dzz 115 -6.256322 6 Li dyy + 6 6.139146 1 Li s 123 -5.938559 7 Li s + 65 -5.815277 5 Li s 109 -3.658494 6 Li dyy + 90 -3.406061 6 Li s 106 -3.023765 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542831D+00 + MO Center= -4.3D-01, -1.4D+00, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.498875 5 Li s 123 -12.446462 7 Li s + 88 -4.594710 5 Li dzz 141 4.569430 7 Li dxx + 83 -4.231559 5 Li dxx 146 4.223199 7 Li dzz + 86 -3.990759 5 Li dyy 144 3.976159 7 Li dyy + 80 -2.376179 5 Li dyy 138 2.367387 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631299D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.325532 1 Li s 24 -7.759071 1 Li dxx + 29 -7.768486 1 Li dzz 94 -7.708024 6 Li s + 27 -6.467475 1 Li dyy 21 -3.976589 1 Li dyy + 2 -3.657582 1 Li s 112 3.532168 6 Li dxx + 117 3.515385 6 Li dzz 18 -3.245943 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.249863D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.001721 6 Li s 148 -1.433627 8 H s + 41 -1.425780 3 H s 73 -1.422365 5 Li s + 131 -1.395863 7 Li s 53 1.183313 4 H s + 33 1.166138 2 H s 40 1.120700 3 H s + 147 1.125151 8 H s 42 1.042810 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368377D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.711062 3 H s 148 -3.702709 8 H s + 102 2.099344 6 Li s 42 -1.971877 3 H s + 149 1.971711 8 H s 14 -1.650738 1 Li s + 150 -1.368142 8 H s 43 1.334207 3 H s + 40 -1.100707 3 H s 147 1.095859 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430721D+00 + MO Center= -1.9D-02, -1.4D+00, -1.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.978155 2 H s 52 4.944137 4 H s + 31 -2.227344 2 H s 51 -2.211855 4 H s + 68 -1.640420 5 Li pz 124 -1.643203 7 Li px + 33 1.380444 2 H s 53 1.374699 4 H s + 95 1.323148 6 Li px 97 1.290706 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.447003D+00 + MO Center= 1.3D-02, -1.4D+00, -1.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.948976 4 H s 32 4.912499 2 H s + 51 2.175003 4 H s 31 -2.159299 2 H s + 97 -1.674963 6 Li pz 95 1.636897 6 Li px + 68 1.464111 5 Li pz 124 -1.446544 7 Li px + 53 -1.401126 4 H s 33 1.387560 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236932D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.959754 6 Li s 41 -0.561147 3 H s + 148 -0.548488 8 H s 46 -0.518420 3 H pz + 153 0.520258 8 H pz 44 -0.514178 3 H px + 151 0.515978 8 H px 98 -0.438954 6 Li s + 73 -0.430301 5 Li s 131 -0.427340 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543921D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.756531 7 Li s 73 0.746929 5 Li s + 44 0.594418 3 H px 46 -0.590049 3 H pz + 151 0.590282 8 H px 153 -0.585884 8 H pz + 47 -0.285887 3 H px 49 0.283794 3 H pz + 154 -0.282579 8 H px 156 0.280452 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564346D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.399317 6 Li s 53 -1.143491 4 H s + 33 -1.133788 2 H s 45 -0.827284 3 H py + 152 -0.830855 8 H py 48 0.407572 3 H py + 155 0.407114 8 H py 99 -0.343979 6 Li px + 14 0.340316 1 Li s 101 -0.337803 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698122D+00 + MO Center= -1.5D-03, -1.4D+00, -1.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876822 2 H py 55 -0.877484 4 H py + 38 -0.551567 2 H py 58 0.552052 4 H py + 116 0.133549 6 Li dyz 113 -0.129586 6 Li dxy + 142 0.103701 7 Li dxy 87 -0.102409 5 Li dyz + 28 0.075227 1 Li dyz 25 -0.074199 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.722584D+00 + MO Center= -3.8D-03, -1.4D+00, -1.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881221 2 H py 55 0.879971 4 H py + 38 -0.570318 2 H py 58 -0.569539 4 H py + 96 0.148185 6 Li py 142 0.135186 7 Li dxy + 87 0.134257 5 Li dyz 53 0.132566 4 H s + 98 -0.132563 6 Li s 113 -0.103795 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825787D+00 + MO Center= -8.7D-02, -1.4D+00, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.501830 1 Li s 36 -0.847067 2 H pz + 54 -0.815551 4 H px 39 0.636819 2 H pz + 57 0.613272 4 H px 10 -0.608180 1 Li s + 9 0.583664 1 Li pz 7 0.568481 1 Li px + 32 -0.519955 2 H s 52 -0.496767 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.837335D+00 + MO Center= 3.0D-02, -1.4D+00, -6.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.929297 5 Li s 54 -0.917162 4 H px + 131 0.920468 7 Li s 36 0.882758 2 H pz + 52 -0.721357 4 H s 32 0.697316 2 H s + 57 0.696592 4 H px 39 -0.670247 2 H pz + 7 0.636304 1 Li px 9 -0.621902 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848544D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646386 8 H px 44 0.642671 3 H px + 153 0.641654 8 H pz 46 -0.637967 3 H pz + 47 -0.467203 3 H px 154 0.468811 8 H px + 49 0.463777 3 H pz 156 -0.465387 8 H pz + 73 0.077551 5 Li s 131 -0.072381 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849285D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901623 3 H py 152 -0.896888 8 H py + 48 -0.655923 3 H py 155 0.651714 8 H py + 102 0.209833 6 Li s 73 -0.149454 5 Li s + 131 -0.144399 7 Li s 151 0.092154 8 H px + 52 -0.091558 4 H s 10 -0.089666 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.995468D+00 + MO Center= -1.1D-02, -1.4D+00, -5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.209617 5 Li s 123 -1.189228 7 Li s + 56 -0.925946 4 H pz 34 0.910307 2 H px + 59 0.843345 4 H pz 37 -0.829118 2 H px + 73 -0.446054 5 Li s 131 0.445678 7 Li s + 86 -0.363206 5 Li dyy 144 0.356949 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003761D+00 + MO Center= 3.8D-02, -1.4D+00, 6.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.873555 6 Li s 123 -1.299253 7 Li s + 65 -1.277783 5 Li s 34 0.821736 2 H px + 56 0.811419 4 H pz 115 -0.792520 6 Li dyy + 37 -0.752870 2 H px 59 -0.743484 4 H pz + 117 -0.601836 6 Li dzz 112 -0.597332 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316591D+00 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.124648 6 Li s 65 2.945852 5 Li s + 123 2.943021 7 Li s 6 -1.558284 1 Li s + 33 -0.960552 2 H s 53 -0.961908 4 H s + 89 -0.929421 6 Li s 60 -0.853103 5 Li s + 118 -0.852263 7 Li s 90 0.741784 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338087D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.317694 5 Li s 123 -3.334278 7 Li s + 118 1.142372 7 Li s 60 -1.136091 5 Li s + 119 -0.911727 7 Li s 61 0.906465 5 Li s + 73 0.855546 5 Li s 131 -0.855642 7 Li s + 83 -0.830379 5 Li dxx 86 -0.829723 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371949D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.297399 1 Li s 65 1.635784 5 Li s + 123 1.601828 7 Li s 1 -1.236145 1 Li s + 102 -1.037826 6 Li s 2 1.021575 1 Li s + 98 0.854048 6 Li s 27 -0.824078 1 Li dyy + 24 -0.771061 1 Li dxx 29 -0.770640 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427880D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.642992 1 Li s 94 2.644623 6 Li s + 89 -1.196536 6 Li s 90 1.074430 6 Li s + 1 -0.859695 1 Li s 106 -0.710366 6 Li dxx + 111 -0.710411 6 Li dzz 27 -0.689503 1 Li dyy + 24 -0.669779 1 Li dxx 102 0.672410 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.038996D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640701 3 H s 148 -1.642329 8 H s + 49 0.935388 3 H pz 156 0.934685 8 H pz + 47 0.927710 3 H px 154 0.927003 8 H px + 46 -0.822087 3 H pz 153 -0.821254 8 H pz + 44 -0.815340 3 H px 151 -0.814501 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781598D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781457D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586973 5 Li s 61 0.436807 5 Li s + 118 0.586892 7 Li s 119 0.436812 7 Li s + 123 0.069346 7 Li s 33 0.054724 2 H s + 131 -0.050799 7 Li s 141 -0.039784 7 Li dxx + 146 -0.034420 7 Li dzz 144 -0.032117 7 Li dyy + 98 -0.029908 6 Li s 32 0.028253 2 H s - Vector 2 Occ=1.000000D+00 E=-1.780928D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781381D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436779 7 Li s + 60 0.586890 5 Li s 61 0.436810 5 Li s + 65 0.069424 5 Li s 53 0.054366 4 H s + 73 -0.051172 5 Li s 88 -0.039848 5 Li dzz + 83 -0.034317 5 Li dxx 86 -0.032131 5 Li dyy + 98 -0.028980 6 Li s 52 0.028178 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771936D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771995D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434279 6 Li s + 89 0.587385 6 Li s 90 0.434264 6 Li s + 94 0.075075 6 Li s 33 0.048422 2 H s + 53 0.048458 4 H s 112 -0.045710 6 Li dxx + 117 -0.045701 6 Li dzz 115 -0.037642 6 Li dyy + 102 -0.030903 6 Li s 32 0.025879 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751603D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751591D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432844 1 Li s + 1 0.587405 1 Li s 2 0.432860 1 Li s + 6 0.100185 1 Li s 24 -0.049390 1 Li dxx + 29 -0.049486 1 Li dzz 27 -0.041062 1 Li dyy + 14 -0.039447 1 Li s 98 -0.027148 6 Li s + 10 0.025614 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.415751D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365960D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246477 3 H s 148 0.247170 8 H s - 102 0.208640 6 Li s 42 0.199704 3 H s - 40 0.182311 3 H s 147 0.181674 8 H s - 149 0.178457 8 H s + 41 0.247218 3 H s 148 0.247551 8 H s + 42 0.191905 3 H s 40 0.182177 3 H s + 147 0.181846 8 H s 149 0.182694 8 H s + 102 0.148529 6 Li s 73 -0.066988 5 Li s + 131 -0.065384 7 Li s 98 0.058389 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.900185D-01 - MO Center= -6.6D-02, -1.3D+00, -1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.899877D-01 + MO Center= -3.4D-02, -1.4D+00, -4.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.352595 4 H s 32 0.345136 2 H s - 51 0.167203 4 H s 31 0.163763 2 H s - 6 0.162006 1 Li s + 32 0.348525 2 H s 52 0.348984 4 H s + 31 0.165440 2 H s 51 0.165664 4 H s + 6 0.163436 1 Li s 94 0.145355 6 Li s + 30 0.115558 2 H s 50 0.115708 4 H s + 90 -0.084429 6 Li s 65 0.081133 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.628832D-01 - MO Center= -1.0D-01, -1.3D+00, -7.5D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629616D-01 + MO Center= -3.4D-02, -1.4D+00, -4.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.374605 2 H s 52 -0.367899 4 H s - 31 0.187201 2 H s 51 -0.184228 4 H s + 32 0.370545 2 H s 52 -0.370201 4 H s + 31 0.185933 2 H s 51 -0.185768 4 H s + 65 -0.127605 5 Li s 123 0.127715 7 Li s + 30 0.124589 2 H s 50 -0.124470 4 H s + 61 0.058089 5 Li s 119 -0.058121 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580097D-01 - MO Center= -3.9D-01, -1.8D+00, -1.5D+00, r^2= 2.2D+01 + Vector 8 Occ=0.000000D+00 E=-1.580941D-01 + MO Center= -1.0D+00, -1.5D+00, -9.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.500769 5 Li s 65 0.457503 5 Li s - 127 0.417693 7 Li s 123 0.373969 7 Li s - 102 -0.325734 6 Li s 73 0.253876 5 Li s - 53 -0.234998 4 H s 68 -0.199090 5 Li pz - 33 -0.186435 2 H s 124 -0.157823 7 Li px + 127 0.464070 7 Li s 69 0.458742 5 Li s + 123 0.421405 7 Li s 65 0.415905 5 Li s + 102 -0.313830 6 Li s 33 -0.219102 2 H s + 53 -0.215867 4 H s 131 0.186091 7 Li s + 124 -0.182209 7 Li px 68 -0.180739 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549548D-01 - MO Center= -1.5D+00, -1.7D+00, -3.1D-01, r^2= 2.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.550995D-01 + MO Center= -8.6D-01, -1.5D+00, -9.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.549531 7 Li s 73 0.504307 5 Li s - 123 -0.454509 7 Li s 127 -0.446114 7 Li s - 65 0.374262 5 Li s 69 0.358175 5 Li s - 33 0.249713 2 H s 15 -0.236277 1 Li px - 17 0.233271 1 Li pz 124 0.221801 7 Li px + 73 0.545797 5 Li s 131 -0.542342 7 Li s + 65 0.419336 5 Li s 123 -0.414172 7 Li s + 69 0.406294 5 Li s 127 -0.400285 7 Li s + 17 0.240396 1 Li pz 15 -0.236032 1 Li px + 53 -0.232269 4 H s 33 0.228738 2 H s - Vector 10 Occ=0.000000D+00 E=-1.446558D-01 - MO Center= 1.6D+00, -5.4D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.457835D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.676399 6 Li s 14 -0.549748 1 Li s - 102 0.338203 6 Li s 94 0.319651 6 Li s - 10 -0.201590 1 Li s 6 -0.195037 1 Li s - 99 0.164279 6 Li px 101 0.155405 6 Li pz + 98 0.772224 6 Li s 14 -0.549483 1 Li s + 102 0.375385 6 Li s 94 0.271572 6 Li s + 10 -0.256056 1 Li s 6 -0.176406 1 Li s + 95 0.146109 6 Li px 97 0.144141 6 Li pz + 114 0.130506 6 Li dxz 99 0.123119 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.249794D-01 - MO Center= -1.9D-01, -1.8D+00, -2.6D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.252728D-01 + MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.475182 6 Li s 14 -0.405612 1 Li s - 98 -0.369425 6 Li s 100 0.328280 6 Li py - 53 0.238686 4 H s 33 0.235379 2 H s - 71 0.200646 5 Li py 129 0.191805 7 Li py + 100 0.339259 6 Li py 98 -0.301460 6 Li s + 102 0.298652 6 Li s 14 -0.269735 1 Li s + 71 0.200594 5 Li py 129 0.200722 7 Li py + 53 0.169904 4 H s 33 0.164697 2 H s + 12 0.126815 1 Li py 67 0.117783 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.226268D-01 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229588D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.006055 1 Li s 10 0.946811 1 Li s - 131 -0.421960 7 Li s 73 -0.394199 5 Li s - 33 -0.227547 2 H s 53 -0.226043 4 H s - 6 0.185501 1 Li s 70 -0.179847 5 Li px - 130 -0.176713 7 Li pz + 14 1.134448 1 Li s 10 0.905766 1 Li s + 73 -0.440145 5 Li s 131 -0.441176 7 Li s + 33 -0.280032 2 H s 53 -0.279352 4 H s + 6 0.211224 1 Li s 70 -0.179685 5 Li px + 130 -0.179789 7 Li pz 95 0.145008 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081731D-01 - MO Center= 1.3D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080927D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.598408 4 H s 33 0.581565 2 H s - 101 -0.462879 6 Li pz 99 0.451051 6 Li px - 73 -0.348500 5 Li s 131 0.334052 7 Li s - 70 0.314130 5 Li px 130 -0.310648 7 Li pz - 105 -0.195248 6 Li pz 103 0.193604 6 Li px + 33 0.585381 2 H s 53 -0.583271 4 H s + 101 -0.452660 6 Li pz 99 0.444807 6 Li px + 70 0.329336 5 Li px 130 -0.327419 7 Li pz + 73 -0.294890 5 Li s 131 0.292568 7 Li s + 105 -0.155341 6 Li pz 103 0.152295 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036425D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037592D-01 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.467626 5 Li py 129 -0.464902 7 Li py - 131 -0.291338 7 Li s 73 0.279060 5 Li s - 67 0.181807 5 Li py 125 -0.181053 7 Li py + 71 0.499862 5 Li py 129 -0.501143 7 Li py + 131 -0.423603 7 Li s 73 0.416656 5 Li s + 67 0.192919 5 Li py 125 -0.193454 7 Li py + 15 -0.151476 1 Li px 17 0.151794 1 Li pz + 63 0.090469 5 Li py 121 -0.090631 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.947641D-02 - MO Center= 1.3D-01, -7.4D-01, 1.4D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985374D-02 + MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.202047 6 Li s 33 -1.427155 2 H s - 53 -1.415678 4 H s 14 -0.817087 1 Li s - 98 0.743385 6 Li s 100 -0.666322 6 Li py - 43 0.612965 3 H s 150 -0.546111 8 H s - 69 0.541353 5 Li s 127 0.529710 7 Li s + 33 0.973030 2 H s 53 0.964198 4 H s + 100 0.866267 6 Li py 43 -0.660321 3 H s + 150 0.579702 8 H s 98 -0.523816 6 Li s + 14 -0.477709 1 Li s 12 -0.367736 1 Li py + 127 -0.366917 7 Li s 69 -0.364585 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.535378D-02 - MO Center= 4.5D-01, -8.8D-01, 4.5D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.726558D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.529728 1 Li s 102 -1.199178 6 Li s - 100 -0.957773 6 Li py 98 0.905943 6 Li s - 12 0.395110 1 Li py 104 -0.348811 6 Li py - 73 -0.338617 5 Li s 131 -0.307645 7 Li s - 10 -0.298845 1 Li s 72 -0.288836 5 Li pz + 102 2.736863 6 Li s 14 -1.866458 1 Li s + 33 -0.923222 2 H s 53 -0.927597 4 H s + 103 -0.537199 6 Li px 105 -0.527932 6 Li pz + 69 0.500498 5 Li s 127 0.498446 7 Li s + 72 0.476257 5 Li pz 100 0.477283 6 Li py - Vector 17 Occ=0.000000D+00 E=-7.684441D-02 - MO Center= 3.0D-01, -7.6D-01, 4.4D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645325D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.220431 7 Li s 14 -2.206591 1 Li s - 53 1.527939 4 H s 17 -1.372079 1 Li pz - 73 -1.290193 5 Li s 33 -1.138495 2 H s - 101 0.932110 6 Li pz 15 0.788841 1 Li px - 134 -0.733974 7 Li pz 127 0.662160 7 Li s + 131 -2.974497 7 Li s 73 2.932035 5 Li s + 33 1.474038 2 H s 53 -1.474149 4 H s + 17 1.246248 1 Li pz 15 -1.210557 1 Li px + 101 -0.821421 6 Li pz 99 0.806409 6 Li px + 127 -0.690590 7 Li s 134 0.693387 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.662517D-02 - MO Center= 2.9D-01, -4.6D-03, 9.0D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.433860D-02 + MO Center= -4.4D-01, -5.7D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.575054 1 Li s 73 -3.249073 5 Li s - 131 -1.543952 7 Li s 15 1.135731 1 Li px - 33 -1.052740 2 H s 43 1.012315 3 H s - 150 -0.971380 8 H s 99 -0.698524 6 Li px - 76 -0.647945 5 Li pz 102 -0.560295 6 Li s + 14 8.095101 1 Li s 73 -3.022096 5 Li s + 131 -2.995787 7 Li s 102 -1.496438 6 Li s + 15 1.182922 1 Li px 17 1.154998 1 Li pz + 33 -0.869225 2 H s 53 -0.841905 4 H s + 76 -0.703221 5 Li pz 132 -0.693564 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.121952D-02 - MO Center= 5.7D-02, 5.1D-01, 8.0D-02, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.171478D-02 + MO Center= 8.1D-02, 1.2D-02, 7.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.271206 6 Li s 131 -1.719503 7 Li s - 73 -1.686709 5 Li s 14 0.845817 1 Li s - 12 -0.648037 1 Li py 150 0.636104 8 H s - 103 -0.516470 6 Li px 132 -0.514976 7 Li px - 76 -0.511401 5 Li pz 105 -0.501667 6 Li pz + 102 4.981507 6 Li s 73 -1.537281 5 Li s + 131 -1.514868 7 Li s 14 -1.392889 1 Li s + 12 -0.881179 1 Li py 150 0.851736 8 H s + 43 -0.813220 3 H s 103 -0.780762 6 Li px + 105 -0.766546 6 Li pz 16 -0.607586 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.705855D-02 - MO Center= 8.7D-01, -3.6D-01, 8.6D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.502812D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.369500 6 Li s 131 -1.013789 7 Li s - 73 -0.966256 5 Li s 12 0.927145 1 Li py - 150 0.766104 8 H s 98 -0.720750 6 Li s - 43 -0.593446 3 H s 16 0.522059 1 Li py - 129 -0.479034 7 Li py 71 -0.472976 5 Li py + 102 6.219907 6 Li s 14 -4.068045 1 Li s + 150 0.886684 8 H s 12 0.764917 1 Li py + 43 -0.759971 3 H s 73 -0.685155 5 Li s + 103 -0.664072 6 Li px 105 -0.656674 6 Li pz + 131 -0.657922 7 Li s 15 -0.600448 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.028937D-02 - MO Center= 1.2D-01, -1.7D+00, 7.5D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.095269D-02 + MO Center= -9.2D-02, -7.7D-01, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.941159 1 Li s 102 -2.482628 6 Li s - 33 -1.643129 2 H s 98 1.650966 6 Li s - 53 -1.640345 4 H s 43 -1.117067 3 H s - 150 0.851457 8 H s 105 0.659989 6 Li pz - 103 0.647257 6 Li px 17 0.586392 1 Li pz + 102 3.529752 6 Li s 98 2.844300 6 Li s + 14 -2.105433 1 Li s 33 -1.932674 2 H s + 53 -1.931627 4 H s 43 -1.108831 3 H s + 99 -0.904747 6 Li px 101 -0.899022 6 Li pz + 150 0.761656 8 H s 73 -0.749416 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.593522D-02 - MO Center= 5.0D-01, -8.8D-01, 2.1D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.609116D-02 + MO Center= 4.7D-01, -9.5D-01, 4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.742459 5 Li s 131 -7.648629 7 Li s - 105 1.776809 6 Li pz 103 -1.733355 6 Li px - 76 1.592935 5 Li pz 132 -1.578115 7 Li px - 127 -1.522304 7 Li s 69 1.488521 5 Li s - 17 1.433359 1 Li pz 15 -1.424564 1 Li px + 73 8.655441 5 Li s 131 -8.668930 7 Li s + 17 1.881897 1 Li pz 15 -1.851968 1 Li px + 76 1.781306 5 Li pz 132 -1.773013 7 Li px + 105 1.744380 6 Li pz 103 -1.714269 6 Li px + 69 1.517285 5 Li s 127 -1.513907 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.426099D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.384592D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.397063 7 Li s 102 -1.456240 6 Li s - 73 1.416070 5 Li s 14 -1.353525 1 Li s - 17 -0.561852 1 Li pz 69 -0.509595 5 Li s - 53 0.374444 4 H s 33 0.364382 2 H s - 10 0.357686 1 Li s 123 -0.351198 7 Li s + 102 4.522560 6 Li s 73 -2.574602 5 Li s + 131 -2.531152 7 Li s 10 -0.939760 1 Li s + 103 -0.834373 6 Li px 105 -0.825045 6 Li pz + 98 0.689099 6 Li s 150 0.509280 8 H s + 43 -0.478417 3 H s 53 -0.447617 4 H s - Vector 24 Occ=0.000000D+00 E=-4.961291D-02 - MO Center= -8.5D-01, -1.8D+00, -1.4D+00, r^2= 6.9D+01 + Vector 24 Occ=0.000000D+00 E=-5.020412D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.522261 7 Li s 73 9.338744 5 Li s - 17 3.000685 1 Li pz 15 -2.667662 1 Li px - 132 -2.196708 7 Li px 76 2.165784 5 Li pz - 69 1.846784 5 Li s 127 -1.676978 7 Li s - 74 -1.639760 5 Li px 105 1.549814 6 Li pz + 102 13.391928 6 Li s 14 -9.241428 1 Li s + 98 3.189983 6 Li s 103 -2.679020 6 Li px + 105 -2.621683 6 Li pz 10 -2.460469 1 Li s + 150 2.126702 8 H s 43 -2.108117 3 H s + 73 -2.108496 5 Li s 131 -1.979786 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.932450D-02 - MO Center= -7.4D-01, -9.1D-01, -1.5D-01, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-4.875905D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.057708 1 Li s 102 -2.722274 6 Li s - 73 -2.091266 5 Li s 150 1.791784 8 H s - 43 -1.708231 3 H s 10 -1.439251 1 Li s - 15 1.180922 1 Li px 131 1.055982 7 Li s - 127 0.766824 7 Li s 104 0.715537 6 Li py + 73 8.048018 5 Li s 131 -8.047339 7 Li s + 17 2.593280 1 Li pz 15 -2.567300 1 Li px + 76 1.902095 5 Li pz 132 -1.883304 7 Li px + 69 1.773358 5 Li s 127 -1.767924 7 Li s + 134 1.453273 7 Li pz 74 -1.425777 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.641329D-02 - MO Center= -4.3D-02, -4.9D-01, -4.5D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.754631D-02 + MO Center= -1.8D+00, -1.9D+00, -1.7D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.004849 1 Li s 131 -6.095739 7 Li s - 73 -5.949814 5 Li s 102 -3.479614 6 Li s - 10 2.876054 1 Li s 150 1.878704 8 H s - 43 -1.734323 3 H s 134 1.523385 7 Li pz - 74 1.496907 5 Li px 17 1.458130 1 Li pz + 14 4.294441 1 Li s 131 -3.086565 7 Li s + 73 -2.903819 5 Li s 10 2.843164 1 Li s + 98 1.255285 6 Li s 134 1.126408 7 Li pz + 33 -1.110632 2 H s 53 -1.109826 4 H s + 74 1.085654 5 Li px 102 1.044502 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.600190D-02 - MO Center= 3.3D-01, -1.3D+00, 6.3D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462695D-02 + MO Center= 5.5D-01, -1.2D+00, 4.9D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.040063 5 Li s 131 -18.953160 7 Li s - 15 -6.474252 1 Li px 17 6.459736 1 Li pz - 134 3.126204 7 Li pz 74 -3.081123 5 Li px - 76 2.630881 5 Li pz 103 -2.542844 6 Li px - 132 -2.548821 7 Li px 105 2.517134 6 Li pz + 73 20.601253 5 Li s 131 -20.560119 7 Li s + 17 7.153848 1 Li pz 15 -7.061645 1 Li px + 134 3.525753 7 Li pz 74 -3.492740 5 Li px + 76 2.834441 5 Li pz 132 -2.774641 7 Li px + 105 2.537184 6 Li pz 103 -2.513369 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.314063D-02 - MO Center= -7.6D-01, -1.2D+00, -8.5D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.279034D-02 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.133185 7 Li s 73 6.806110 5 Li s - 17 2.978339 1 Li pz 15 -2.808629 1 Li px - 134 1.660344 7 Li pz 74 -1.604943 5 Li px - 75 0.942052 5 Li py 133 -0.922172 7 Li py - 14 0.608066 1 Li s 132 -0.606889 7 Li px + 73 2.818139 5 Li s 131 -2.816657 7 Li s + 15 -1.442099 1 Li px 17 1.355150 1 Li pz + 133 -1.110925 7 Li py 75 1.092191 5 Li py + 74 -0.737507 5 Li px 134 0.725835 7 Li pz + 33 -0.416744 2 H s 53 0.394042 4 H s - Vector 29 Occ=0.000000D+00 E=-4.099073D-02 - MO Center= -1.7D-01, 1.9D-01, -1.3D-01, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.827533D-02 + MO Center= 4.5D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.797570 1 Li s 102 -32.834648 6 Li s - 103 5.850878 6 Li px 105 5.752747 6 Li pz - 10 5.515328 1 Li s 15 5.032950 1 Li px - 17 4.889932 1 Li pz 73 -4.009325 5 Li s - 131 -3.971589 7 Li s 16 3.598483 1 Li py + 14 40.126575 1 Li s 102 -19.129758 6 Li s + 73 -10.432052 5 Li s 131 -10.413551 7 Li s + 10 5.879128 1 Li s 15 4.517662 1 Li px + 17 4.448137 1 Li pz 103 3.777427 6 Li px + 105 3.723480 6 Li pz 98 -3.640284 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.629515D-02 - MO Center= -6.0D-01, -7.0D-01, -6.1D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.572172D-02 + MO Center= -9.1D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.626880 1 Li s 131 -9.810834 7 Li s - 73 -9.437690 5 Li s 102 6.590683 6 Li s - 10 2.170574 1 Li s 132 -1.988974 7 Li px - 76 -1.962934 5 Li pz 43 1.596623 3 H s - 69 -1.589682 5 Li s 127 -1.576008 7 Li s + 102 13.765198 6 Li s 73 -5.566873 5 Li s + 131 -5.461923 7 Li s 98 4.238264 6 Li s + 14 -3.112435 1 Li s 15 -1.824385 1 Li px + 17 -1.833089 1 Li pz 104 -1.797279 6 Li py + 53 -1.768378 4 H s 33 -1.750345 2 H s - Vector 31 Occ=0.000000D+00 E=-3.425125D-02 - MO Center= -3.9D-01, -2.2D+00, -3.4D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.144690D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.571877 1 Li s 102 -23.833142 6 Li s - 98 -5.719736 6 Li s 17 3.791402 1 Li pz - 15 3.666867 1 Li px 104 3.543849 6 Li py - 103 3.218596 6 Li px 105 3.219190 6 Li pz - 10 2.292402 1 Li s 53 2.219995 4 H s + 14 20.293563 1 Li s 73 -10.230008 5 Li s + 131 -9.859317 7 Li s 76 -3.577848 5 Li pz + 15 3.507185 1 Li px 132 -3.517233 7 Li px + 17 3.285102 1 Li pz 98 -2.767623 6 Li s + 16 1.404944 1 Li py 10 1.188236 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.234326D-02 - MO Center= -9.5D-01, -1.8D+00, -9.6D-01, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.854736D-02 + MO Center= 3.5D-01, 2.2D-01, 2.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.887253 6 Li s 131 -13.337749 7 Li s - 73 -12.481786 5 Li s 14 7.412551 1 Li s - 132 -4.501095 7 Li px 76 -4.455234 5 Li pz - 105 -2.612869 6 Li pz 103 -2.583015 6 Li px - 98 -1.745390 6 Li s 104 -1.647487 6 Li py + 102 28.513882 6 Li s 14 -17.139615 1 Li s + 131 -6.059677 7 Li s 103 -5.291005 6 Li px + 105 -5.209671 6 Li pz 73 -4.865339 5 Li s + 53 3.854569 4 H s 33 3.740362 2 H s + 15 -3.457076 1 Li px 17 -2.875314 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820307D-02 - MO Center= -6.9D-01, -1.2D+00, -6.4D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.757730D-02 + MO Center= -1.7D+00, -4.3D-01, -1.6D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.293772 1 Li s 102 -7.062396 6 Li s - 16 -3.697369 1 Li py 133 2.371923 7 Li py - 15 2.335965 1 Li px 75 2.340038 5 Li py - 17 2.303944 1 Li pz 103 1.461497 6 Li px - 105 1.383909 6 Li pz 73 -1.146701 5 Li s + 102 25.382995 6 Li s 14 -20.318018 1 Li s + 131 -4.061602 7 Li s 103 -3.612681 6 Li px + 105 -3.557615 6 Li pz 16 -3.378267 1 Li py + 15 -3.334783 1 Li px 98 3.212402 6 Li s + 17 -2.128761 1 Li pz 132 -2.119491 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.751398D-02 - MO Center= 9.2D-01, -9.0D-01, 7.6D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.655708D-02 + MO Center= -4.1D-01, -2.1D+00, -4.6D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.954418 5 Li s 131 -8.166206 7 Li s - 15 -6.965575 1 Li px 17 6.909617 1 Li pz - 105 -4.762885 6 Li pz 103 4.577034 6 Li px - 74 -4.389464 5 Li px 134 4.199740 7 Li pz - 53 1.645053 4 H s 33 -1.614505 2 H s + 14 4.653202 1 Li s 98 -4.614126 6 Li s + 53 3.710076 4 H s 33 3.573788 2 H s + 16 -3.112391 1 Li py 131 -2.916602 7 Li s + 75 2.232357 5 Li py 133 2.238392 7 Li py + 69 -1.895331 5 Li s 127 -1.901097 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.621484D-02 - MO Center= 1.2D+00, -1.1D+00, 8.8D-01, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.566699D-02 + MO Center= 1.3D+00, -1.4D+00, 1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.644428 6 Li s 98 -7.626050 6 Li s - 131 -4.829480 7 Li s 53 4.795941 4 H s - 33 4.650667 2 H s 14 -4.017282 1 Li s - 10 3.095512 1 Li s 103 -2.911596 6 Li px - 69 -2.716639 5 Li s 127 -2.635672 7 Li s + 73 20.653586 5 Li s 131 -20.465737 7 Li s + 17 11.514395 1 Li pz 15 -11.108040 1 Li px + 134 6.076955 7 Li pz 74 -6.014381 5 Li px + 103 3.575004 6 Li px 105 -3.283029 6 Li pz + 33 -2.235554 2 H s 53 2.042703 4 H s - Vector 36 Occ=0.000000D+00 E=-2.560629D-02 - MO Center= -1.9D+00, -2.4D+00, -1.7D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.462335D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.864040 5 Li s 131 -51.030298 7 Li s - 17 20.659671 1 Li pz 15 -20.451170 1 Li px - 74 -8.133850 5 Li px 134 8.015312 7 Li pz - 76 7.922602 5 Li pz 132 -7.625311 7 Li px - 105 3.596610 6 Li pz 103 -3.364985 6 Li px + 73 49.270395 5 Li s 131 -49.087447 7 Li s + 17 19.141577 1 Li pz 15 -18.675860 1 Li px + 76 7.814567 5 Li pz 132 -7.637022 7 Li px + 134 6.909206 7 Li pz 74 -6.769434 5 Li px + 105 4.841054 6 Li pz 103 -4.550012 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.404064D-02 - MO Center= 2.5D-01, -1.4D+00, 3.3D-01, r^2= 8.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.193524D-02 + MO Center= 4.6D-01, -1.2D+00, 4.1D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.970998 1 Li s 131 -19.223528 7 Li s - 73 -17.231400 5 Li s 102 -8.482983 6 Li s - 134 4.774588 7 Li pz 10 -4.668476 1 Li s - 74 4.383534 5 Li px 132 -3.577200 7 Li px - 17 3.324171 1 Li pz 76 -3.277297 5 Li pz + 14 46.098125 1 Li s 73 -22.839519 5 Li s + 131 -22.592486 7 Li s 74 5.766584 5 Li px + 134 5.791105 7 Li pz 76 -4.518677 5 Li pz + 132 -4.386991 7 Li px 10 -3.696153 1 Li s + 98 2.371361 6 Li s 15 1.801793 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.203455D-02 - MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026861D-02 + MO Center= -1.6D-01, -1.2D+00, -1.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.526715 6 Li s 73 -19.002112 5 Li s - 131 -18.818515 7 Li s 14 12.455049 1 Li s - 134 4.813641 7 Li pz 74 4.787079 5 Li px - 103 -4.290303 6 Li px 105 -4.229312 6 Li pz - 76 -3.545329 5 Li pz 17 -3.452868 1 Li pz + 102 23.684825 6 Li s 131 -12.638596 7 Li s + 73 -12.232200 5 Li s 10 5.386879 1 Li s + 103 -4.663179 6 Li px 105 -4.596300 6 Li pz + 98 -4.322742 6 Li s 15 -3.964193 1 Li px + 17 -3.701749 1 Li pz 134 3.264270 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.821337D-02 - MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.706823D-02 + MO Center= -9.2D-01, -1.5D+00, -9.4D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -77.891662 7 Li s 73 76.430455 5 Li s - 17 40.452195 1 Li pz 15 -39.763032 1 Li px - 134 15.217372 7 Li pz 74 -14.869228 5 Li px - 76 6.097715 5 Li pz 132 -6.025642 7 Li px - 75 -2.445028 5 Li py 133 2.435246 7 Li py + 73 77.454652 5 Li s 131 -77.209090 7 Li s + 17 40.528628 1 Li pz 15 -39.869148 1 Li px + 74 -15.415305 5 Li px 134 15.472706 7 Li pz + 76 5.991404 5 Li pz 132 -5.721723 7 Li px + 105 -1.501269 6 Li pz 103 1.473924 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.104125D-02 - MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.816976D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.941293 5 Li s 131 -23.945945 7 Li s - 17 13.272383 1 Li pz 15 -13.105021 1 Li px - 127 -6.033758 7 Li s 69 5.887192 5 Li s - 13 4.701351 1 Li pz 11 -4.621101 1 Li px - 74 -3.609951 5 Li px 134 3.586495 7 Li pz + 131 -25.591754 7 Li s 73 25.320398 5 Li s + 17 14.273302 1 Li pz 15 -13.981382 1 Li px + 69 5.961420 5 Li s 127 -5.944245 7 Li s + 13 4.654434 1 Li pz 11 -4.607013 1 Li px + 134 4.037076 7 Li pz 74 -3.960294 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.164452D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.192098D-03 + MO Center= -1.0D+00, -4.6D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.966464 1 Li s 131 -15.030557 7 Li s - 73 -14.149554 5 Li s 98 6.059993 6 Li s - 10 -4.428274 1 Li s 102 -3.598526 6 Li s - 134 3.125689 7 Li pz 17 3.101400 1 Li pz - 74 2.931695 5 Li px 132 -2.933843 7 Li px + 14 32.328147 1 Li s 73 -16.114845 5 Li s + 131 -15.331109 7 Li s 98 4.554822 6 Li s + 10 -4.009435 1 Li s 15 3.316282 1 Li px + 74 3.170506 5 Li px 76 -3.135358 5 Li pz + 134 3.085702 7 Li pz 132 -3.036146 7 Li px - Vector 42 Occ=0.000000D+00 E=-7.476076D-04 - MO Center= -7.3D-02, -1.9D+00, -1.5D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.153004D-03 + MO Center= -8.8D-02, -2.2D+00, -9.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.965139 1 Li s 73 -2.645219 5 Li s - 131 -2.508748 7 Li s 16 1.341644 1 Li py - 104 0.827932 6 Li py 12 -0.801606 1 Li py - 98 0.799599 6 Li s 150 -0.752486 8 H s - 100 -0.735901 6 Li py 71 -0.658470 5 Li py + 14 5.030346 1 Li s 73 -4.297277 5 Li s + 131 -3.905950 7 Li s 102 3.081785 6 Li s + 10 -1.489659 1 Li s 98 1.360226 6 Li s + 16 1.254444 1 Li py 76 -1.001774 5 Li pz + 132 -0.937076 7 Li px 150 -0.919598 8 H s - Vector 43 Occ=0.000000D+00 E= 8.517988D-03 - MO Center= -8.4D-01, -1.1D+00, -9.1D-01, r^2= 5.3D+01 + Vector 43 Occ=0.000000D+00 E= 8.328095D-03 + MO Center= 2.7D-01, 4.4D-01, 2.7D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.034447 1 Li s 102 -9.375438 6 Li s - 10 3.673383 1 Li s 98 2.696840 6 Li s - 53 -2.017072 4 H s 33 -1.995823 2 H s - 103 1.704520 6 Li px 131 -1.642254 7 Li s - 105 1.569998 6 Li pz 128 -1.453924 7 Li px + 102 19.985600 6 Li s 14 -16.937526 1 Li s + 103 -3.607269 6 Li px 105 -3.567261 6 Li pz + 10 -2.941413 1 Li s 98 -2.319064 6 Li s + 33 2.164905 2 H s 53 2.105549 4 H s + 127 -1.840846 7 Li s 69 -1.809754 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.247638D-02 - MO Center= -6.7D-01, -1.8D+00, -7.3D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.144482D-02 + MO Center= -3.1D-01, -5.0D-01, -2.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.389755 5 Li py 129 -1.384992 7 Li py - 73 -1.071123 5 Li s 67 -0.922983 5 Li py - 125 0.923270 7 Li py 75 -0.855856 5 Li py - 133 0.800137 7 Li py 17 -0.757886 1 Li pz - 131 0.751058 7 Li s 15 0.630629 1 Li px + 102 17.696744 6 Li s 14 -14.487310 1 Li s + 98 3.894292 6 Li s 17 -3.241165 1 Li pz + 103 -3.216821 6 Li px 105 -3.077683 6 Li pz + 15 -2.880507 1 Li px 69 -2.852446 5 Li s + 127 -2.736340 7 Li s 72 -2.401730 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.301955D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.277302D-02 + MO Center= -7.8D-01, -1.1D+00, -7.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.139209 7 Li s 73 16.030164 5 Li s - 15 -12.584618 1 Li px 17 12.414286 1 Li pz - 74 -3.681003 5 Li px 134 3.655480 7 Li pz - 105 -3.488040 6 Li pz 127 -3.144689 7 Li s - 69 3.095198 5 Li s 103 2.997387 6 Li px + 131 -2.207002 7 Li s 73 2.075783 5 Li s + 15 -1.741478 1 Li px 17 1.660258 1 Li pz + 129 -1.456797 7 Li py 71 1.448123 5 Li py + 75 -0.988588 5 Li py 133 0.983029 7 Li py + 67 -0.953816 5 Li py 125 0.957103 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.586370D-02 - MO Center= 2.8D-01, -2.6D-01, 2.5D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.367721D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.708511 1 Li s 102 -16.455137 6 Li s - 131 -11.872102 7 Li s 73 -11.208747 5 Li s - 17 4.325071 1 Li pz 15 3.976635 1 Li px - 98 -3.744003 6 Li s 103 3.451874 6 Li px - 69 3.400542 5 Li s 105 3.278136 6 Li pz + 73 16.386050 5 Li s 131 -16.258283 7 Li s + 17 12.638716 1 Li pz 15 -12.480336 1 Li px + 74 -3.825599 5 Li px 134 3.811139 7 Li pz + 105 -3.247747 6 Li pz 127 -3.228350 7 Li s + 69 3.156815 5 Li s 103 3.163617 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.858441D-02 - MO Center= 1.4D-01, 1.1D+00, 1.3D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.821304D-02 + MO Center= 4.2D-01, -1.1D+00, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.796199 6 Li s 73 -20.985575 5 Li s - 131 -19.378125 7 Li s 14 9.710879 1 Li s - 103 -4.698578 6 Li px 105 -4.694803 6 Li pz - 76 -4.366758 5 Li pz 132 -4.114515 7 Li px - 74 3.095692 5 Li px 134 2.904945 7 Li pz + 14 35.617035 1 Li s 73 -22.904461 5 Li s + 131 -22.986404 7 Li s 102 10.679389 6 Li s + 76 -5.239060 5 Li pz 132 -5.179917 7 Li px + 134 3.445581 7 Li pz 74 3.342419 5 Li px + 10 -3.045849 1 Li s 17 2.264512 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.184343D-02 - MO Center= -8.3D-01, -1.6D+00, -7.3D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.179461D-02 + MO Center= -6.0D-01, -1.1D+00, -6.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.134995 6 Li s 14 -31.404351 1 Li s - 98 -9.269820 6 Li s 10 6.225227 1 Li s - 103 -5.776148 6 Li px 105 -5.510861 6 Li pz - 15 -4.932605 1 Li px 17 -4.822626 1 Li pz - 131 -3.423466 7 Li s 104 -3.233423 6 Li py + 102 42.813548 6 Li s 14 -33.842644 1 Li s + 98 -8.364510 6 Li s 103 -7.119358 6 Li px + 105 -7.027414 6 Li pz 15 -5.869417 1 Li px + 17 -5.761210 1 Li pz 10 5.592047 1 Li s + 73 -4.696543 5 Li s 131 -4.696322 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.704242D-02 - MO Center= 1.6D-01, -1.3D+00, 1.9D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.581901D-02 + MO Center= 1.3D-01, -2.0D+00, 1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.447454 6 Li s 73 -7.737845 5 Li s - 131 -6.990784 7 Li s 103 -2.209687 6 Li px - 105 -2.185282 6 Li pz 104 -2.003050 6 Li py - 76 -1.958474 5 Li pz 132 -1.875191 7 Li px - 99 -1.422742 6 Li px 101 -1.410476 6 Li pz + 102 14.787365 6 Li s 131 -5.281697 7 Li s + 73 -4.924484 5 Li s 14 -4.384386 1 Li s + 103 -2.255192 6 Li px 105 -2.180032 6 Li pz + 98 -1.734252 6 Li s 100 1.736623 6 Li py + 104 -1.533605 6 Li py 132 -1.414054 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.956382D-02 - MO Center= -5.3D-01, -1.5D+00, -4.5D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.010054D-02 + MO Center= -5.1D-01, -1.5D+00, -5.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.809479 7 Li s 73 27.209216 5 Li s - 17 10.508794 1 Li pz 15 -10.224609 1 Li px - 127 5.437712 7 Li s 69 -5.387059 5 Li s - 132 -4.291491 7 Li px 76 4.257358 5 Li pz - 134 3.585514 7 Li pz 74 -3.431022 5 Li px + 73 29.452603 5 Li s 131 -29.257904 7 Li s + 17 11.315771 1 Li pz 15 -11.123216 1 Li px + 69 -5.731440 5 Li s 127 5.721760 7 Li s + 76 4.574085 5 Li pz 132 -4.474144 7 Li px + 134 3.822994 7 Li pz 74 -3.773826 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.157699D-02 - MO Center= -9.2D-01, -1.8D+00, -9.3D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.187110D-02 + MO Center= -9.2D-01, -1.6D+00, -9.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -44.558722 7 Li s 73 44.063795 5 Li s - 17 21.860238 1 Li pz 15 -21.452180 1 Li px - 134 8.557674 7 Li pz 74 -8.454561 5 Li px - 127 7.598558 7 Li s 69 -7.560573 5 Li s - 13 -6.392128 1 Li pz 11 6.241724 1 Li px + 73 44.798167 5 Li s 131 -44.676426 7 Li s + 17 22.282728 1 Li pz 15 -21.916954 1 Li px + 134 8.805639 7 Li pz 74 -8.751625 5 Li px + 69 -7.374192 5 Li s 127 7.357739 7 Li s + 13 -6.340208 1 Li pz 11 6.241379 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.108819D-02 - MO Center= -7.0D-01, -1.6D+00, -6.9D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.078289D-02 + MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.317586 1 Li py 16 -2.113991 1 Li py - 8 -1.233119 1 Li py 14 -1.081822 1 Li s - 100 -0.921623 6 Li py 133 0.863879 7 Li py - 75 0.856823 5 Li py 129 -0.823192 7 Li py - 71 -0.811109 5 Li py 11 -0.696561 1 Li px + 102 3.961098 6 Li s 12 -2.496174 1 Li py + 16 2.199955 1 Li py 73 -1.758681 5 Li s + 131 -1.753352 7 Li s 8 1.295946 1 Li py + 75 -1.000382 5 Li py 133 -1.000470 7 Li py + 100 0.967666 6 Li py 71 0.865496 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.416830D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.446560D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.029944 1 Li s 131 -14.495528 7 Li s - 73 -13.589191 5 Li s 10 -5.067994 1 Li s - 98 -5.086772 6 Li s 134 3.600700 7 Li pz - 53 3.578869 4 H s 33 3.523750 2 H s - 74 3.403082 5 Li px 127 2.714385 7 Li s + 14 27.717249 1 Li s 73 -15.404308 5 Li s + 131 -15.230541 7 Li s 10 -5.082019 1 Li s + 98 -5.015772 6 Li s 33 3.757573 2 H s + 53 3.752162 4 H s 74 3.733511 5 Li px + 134 3.740188 7 Li pz 102 3.509646 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.364290D-02 - MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.338968D-02 + MO Center= -2.3D-01, -1.4D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.853394 7 Li s 53 0.708116 4 H s - 87 0.693100 5 Li dyz 142 -0.680653 7 Li dxy - 98 -0.589655 6 Li s 116 -0.576773 6 Li dyz - 33 0.556964 2 H s 113 0.548885 6 Li dxy - 102 -0.512818 6 Li s 10 0.439918 1 Li s + 14 1.852307 1 Li s 33 -1.790880 2 H s + 98 1.389143 6 Li s 53 -1.327893 4 H s + 10 -1.189350 1 Li s 131 -1.144771 7 Li s + 127 1.082832 7 Li s 87 -0.790204 5 Li dyz + 142 0.790775 7 Li dxy 69 0.648029 5 Li s - Vector 55 Occ=0.000000D+00 E= 5.685533D-02 - MO Center= 8.6D-02, -1.0D+00, -9.6D-02, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.648496D-02 + MO Center= -2.7D-02, -1.3D+00, -6.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.949091 6 Li s 53 9.340056 4 H s - 33 8.746191 2 H s 10 8.324068 1 Li s - 14 -8.089104 1 Li s 131 6.045293 7 Li s - 73 5.634597 5 Li s 69 -4.877297 5 Li s - 127 -4.466314 7 Li s 102 -3.307341 6 Li s + 14 10.654544 1 Li s 98 9.157229 6 Li s + 33 -8.667420 2 H s 53 -8.699317 4 H s + 10 -8.117829 1 Li s 69 4.978237 5 Li s + 127 4.938213 7 Li s 73 -4.476039 5 Li s + 131 -4.405428 7 Li s 99 -2.482642 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.004077D-02 - MO Center= -4.2D-01, -1.4D+00, -3.0D-01, r^2= 3.4D+01 + Vector 56 Occ=0.000000D+00 E= 6.046825D-02 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.738741 2 H s 53 -11.360412 4 H s - 73 11.328050 5 Li s 131 -11.282270 7 Li s - 17 6.919004 1 Li pz 15 -6.859546 1 Li px - 127 -6.563560 7 Li s 69 6.293418 5 Li s - 128 -2.500112 7 Li px 72 2.447063 5 Li pz + 73 12.046745 5 Li s 131 -11.995010 7 Li s + 33 11.536688 2 H s 53 -11.506421 4 H s + 17 7.272556 1 Li pz 15 -7.166226 1 Li px + 69 6.417726 5 Li s 127 -6.398681 7 Li s + 72 2.509545 5 Li pz 128 -2.478854 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.047164D-02 - MO Center= -4.4D-01, -1.7D-02, -4.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.306432D-02 + MO Center= -7.4D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.359630 4 H s 33 6.172325 2 H s - 10 -4.334250 1 Li s 14 2.917891 1 Li s - 69 -2.079744 5 Li s 127 -2.035848 7 Li s - 150 -1.962106 8 H s 43 1.927509 3 H s - 11 -1.877521 1 Li px 13 -1.842675 1 Li pz + 53 9.997059 4 H s 33 9.925346 2 H s + 102 6.847332 6 Li s 10 -4.705668 1 Li s + 69 -3.382007 5 Li s 127 -3.321444 7 Li s + 73 -3.139831 5 Li s 131 -3.090905 7 Li s + 98 -2.790550 6 Li s 11 -2.214392 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.678158D-02 - MO Center= 2.1D-01, 5.0D-01, 2.0D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.825076D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.101121 6 Li s 33 7.984194 2 H s - 53 7.989800 4 H s 98 -4.082437 6 Li s - 73 -3.876313 5 Li s 131 -3.353851 7 Li s - 127 -2.722803 7 Li s 69 -2.644425 5 Li s - 43 -2.458956 3 H s 10 -2.074707 1 Li s + 102 5.465893 6 Li s 14 -3.115637 1 Li s + 150 -2.574721 8 H s 33 -2.336773 2 H s + 43 2.314665 3 H s 98 2.190525 6 Li s + 149 1.808682 8 H s 42 -1.732449 3 H s + 53 -1.622704 4 H s 73 -1.217651 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.406902D-02 - MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.434016D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.070924 2 H s 53 -7.061424 4 H s - 131 -5.733524 7 Li s 73 5.407061 5 Li s - 17 2.775898 1 Li pz 15 -2.727632 1 Li px - 68 1.559415 5 Li pz 65 1.533748 5 Li s - 97 -1.519485 6 Li pz 124 -1.516358 7 Li px + 53 -6.958404 4 H s 33 6.831806 2 H s + 131 -5.734541 7 Li s 73 5.610394 5 Li s + 15 -2.812419 1 Li px 17 2.766085 1 Li pz + 68 1.542715 5 Li pz 65 1.503098 5 Li s + 124 -1.510514 7 Li px 123 -1.481625 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.184515D-02 - MO Center= -3.5D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.198045D-02 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.216388 7 Li s 69 10.151796 5 Li s - 53 -7.586453 4 H s 33 7.326897 2 H s - 13 6.269016 1 Li pz 11 -6.174062 1 Li px - 73 -5.483226 5 Li s 131 5.478311 7 Li s - 130 3.058899 7 Li pz 70 -3.003197 5 Li px + 69 10.208068 5 Li s 127 -10.133688 7 Li s + 53 -7.518557 4 H s 33 7.403290 2 H s + 11 -6.219808 1 Li px 13 6.208492 1 Li pz + 73 -5.576289 5 Li s 131 5.326689 7 Li s + 70 -3.025411 5 Li px 130 3.033632 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.530674D-02 - MO Center= 6.5D-02, 6.1D-01, 9.4D-02, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.539964D-02 + MO Center= 2.3D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.375378 6 Li s 150 -2.650714 8 H s - 43 2.260414 3 H s 98 2.197734 6 Li s - 149 1.585559 8 H s 131 -1.488928 7 Li s - 33 -1.407802 2 H s 42 -1.412563 3 H s - 73 -1.363225 5 Li s 10 -1.319731 1 Li s + 102 8.598975 6 Li s 14 -6.571632 1 Li s + 150 -3.482707 8 H s 43 3.395434 3 H s + 149 1.942317 8 H s 42 -1.930772 3 H s + 98 1.903427 6 Li s 10 -1.634378 1 Li s + 103 -1.252153 6 Li px 131 -1.223138 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.006755D-01 - MO Center= -6.8D-01, -1.6D+00, -7.8D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007071D-01 + MO Center= -7.4D-01, -1.5D+00, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.795182 5 Li dxy 145 -0.774688 7 Li dyz - 28 0.388113 1 Li dyz 25 -0.376155 1 Li dxy - 85 -0.296933 5 Li dxz 86 0.294495 5 Li dyy - 143 0.292907 7 Li dxz 116 -0.290090 6 Li dyz - 144 -0.278131 7 Li dyy 127 0.270918 7 Li s + 84 0.955157 5 Li dxy 145 -0.955410 7 Li dyz + 28 0.408950 1 Li dyz 25 -0.401759 1 Li dxy + 127 0.309972 7 Li s 116 -0.299108 6 Li dyz + 113 0.293737 6 Li dxy 33 -0.270420 2 H s + 69 -0.266389 5 Li s 142 -0.229324 7 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.261839D-01 - MO Center= 3.5D-02, -1.2D+00, 6.3D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252451D-01 + MO Center= 1.1D-01, -1.4D+00, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.933963 2 H s 53 -3.943202 4 H s - 10 3.605582 1 Li s 94 1.975801 6 Li s - 102 1.762918 6 Li s 14 -1.461112 1 Li s - 95 -1.466634 6 Li px 97 -1.421371 6 Li pz - 124 1.211631 7 Li px 68 1.193168 5 Li pz + 33 -3.931286 2 H s 53 -3.919743 4 H s + 10 3.858846 1 Li s 14 -2.025530 1 Li s + 94 1.953137 6 Li s 95 -1.557713 6 Li px + 97 -1.529157 6 Li pz 68 1.235976 5 Li pz + 124 1.230092 7 Li px 11 0.968082 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.340133D-01 - MO Center= -3.1D-01, -1.5D+00, -6.9D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.336944D-01 + MO Center= -4.9D-01, -1.5D+00, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.494065 2 H s 53 -4.101749 4 H s - 13 -2.652528 1 Li pz 11 2.539224 1 Li px - 69 -2.206443 5 Li s 127 2.151311 7 Li s - 70 1.085415 5 Li px 130 -1.084680 7 Li pz - 123 -1.024401 7 Li s 65 0.980678 5 Li s + 53 -4.311432 4 H s 33 4.262670 2 H s + 13 -2.661848 1 Li pz 11 2.625001 1 Li px + 69 -2.241592 5 Li s 127 2.240319 7 Li s + 130 -1.127683 7 Li pz 70 1.120083 5 Li px + 65 1.011231 5 Li s 123 -1.003147 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.400765D-01 - MO Center= -9.5D-01, -1.7D+00, -5.8D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403808D-01 + MO Center= -7.6D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.150599 4 H s 33 3.850308 2 H s - 10 -2.256669 1 Li s 14 1.470413 1 Li s - 98 -1.191300 6 Li s 11 -1.063298 1 Li px - 94 -1.051294 6 Li s 102 -1.055870 6 Li s - 127 -1.004483 7 Li s 145 -0.789862 7 Li dyz + 33 3.846680 2 H s 53 3.823540 4 H s + 10 -2.203549 1 Li s 94 -1.031276 6 Li s + 98 -1.018590 6 Li s 13 -0.960246 1 Li pz + 11 -0.953182 1 Li px 102 -0.916608 6 Li s + 69 -0.813149 5 Li s 127 -0.791236 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.438377D-01 - MO Center= -8.0D-01, -1.6D+00, -7.3D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.433335D-01 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.931392 6 Li s 73 -1.472086 5 Li s - 131 -1.388295 7 Li s 14 -0.924611 1 Li s - 145 -0.792701 7 Li dyz 84 -0.784873 5 Li dxy - 103 -0.611191 6 Li px 105 -0.605860 6 Li pz - 98 0.569506 6 Li s 53 -0.560812 4 H s + 102 2.814639 6 Li s 73 -1.258480 5 Li s + 131 -1.225711 7 Li s 84 -1.038524 5 Li dxy + 145 -1.031500 7 Li dyz 103 -0.478778 6 Li px + 105 -0.472059 6 Li pz 142 -0.455642 7 Li dxy + 25 0.451241 1 Li dxy 28 0.443207 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.673442D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668729D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.479020 6 Li s 73 -0.983168 5 Li s - 131 -0.946817 7 Li s 87 -0.906247 5 Li dyz - 142 -0.894713 7 Li dxy 145 0.759633 7 Li dyz - 84 0.742778 5 Li dxy 43 -0.434695 3 H s - 14 -0.428283 1 Li s 113 -0.412300 6 Li dxy + 102 1.954134 6 Li s 73 -1.225842 5 Li s + 131 -1.221871 7 Li s 87 -0.982636 5 Li dyz + 142 -0.969699 7 Li dxy 145 0.790293 7 Li dyz + 84 0.774112 5 Li dxy 14 0.647981 1 Li s + 113 -0.523645 6 Li dxy 116 -0.514899 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.835757D-01 - MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.828882D-01 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.079534 6 Li dyz 113 1.062572 6 Li dxy - 87 -0.684399 5 Li dyz 142 0.685611 7 Li dxy - 112 -0.296312 6 Li dxx 117 0.289169 6 Li dzz - 85 0.280733 5 Li dxz 143 -0.273868 7 Li dxz - 144 0.273986 7 Li dyy 86 -0.270872 5 Li dyy + 116 -1.149774 6 Li dyz 113 1.128604 6 Li dxy + 87 -0.837382 5 Li dyz 142 0.838606 7 Li dxy + 84 -0.278309 5 Li dxy 145 0.266260 7 Li dyz + 28 0.244626 1 Li dyz 25 -0.239653 1 Li dxy + 71 -0.152976 5 Li py 129 0.152409 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983657D-01 - MO Center= -2.4D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981603D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.422135 6 Li s 53 -2.385770 4 H s - 33 -2.301218 2 H s 69 -1.553550 5 Li s - 102 -1.533092 6 Li s 127 -1.511800 7 Li s - 99 -1.346605 6 Li px 101 -1.335397 6 Li pz - 14 1.215576 1 Li s 85 1.145530 5 Li dxz + 98 4.863594 6 Li s 33 -3.020398 2 H s + 53 -3.018227 4 H s 14 1.967953 1 Li s + 102 -1.723012 6 Li s 99 -1.483610 6 Li px + 101 -1.460576 6 Li pz 127 -1.372891 7 Li s + 69 -1.364554 5 Li s 85 1.118700 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.138680D-01 - MO Center= -2.2D-01, -1.3D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.137008D-01 + MO Center= -4.1D-02, -1.3D+00, -4.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.622519 4 H s 33 12.282968 2 H s - 98 -9.441874 6 Li s 14 -5.478569 1 Li s - 94 -4.013679 6 Li s 69 -3.428333 5 Li s - 127 -3.363962 7 Li s 6 -2.887073 1 Li s - 65 -2.679630 5 Li s 123 -2.584667 7 Li s + 33 12.270978 2 H s 53 12.252741 4 H s + 98 -9.776087 6 Li s 94 -4.239061 6 Li s + 14 -3.822709 1 Li s 102 3.627146 6 Li s + 69 -3.274622 5 Li s 127 -3.271581 7 Li s + 6 -2.752893 1 Li s 65 -2.623192 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.244920D-01 - MO Center= 3.1D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221344D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.778086 6 Li s 14 -4.535393 1 Li s - 53 -3.272949 4 H s 33 -2.977572 2 H s - 131 2.203815 7 Li s 73 2.167347 5 Li s - 52 -1.685216 4 H s 32 -1.522120 2 H s - 94 1.240419 6 Li s 99 -1.245643 6 Li px + 14 5.063917 1 Li s 98 -3.046847 6 Li s + 131 -2.150632 7 Li s 73 -2.125545 5 Li s + 69 1.793926 5 Li s 127 1.790921 7 Li s + 115 1.275864 6 Li dyy 32 1.163543 2 H s + 52 1.164017 4 H s 10 -1.129893 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.346569D-01 - MO Center= -3.1D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.347761D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.317982 7 Li s 73 6.130640 5 Li s - 17 4.575596 1 Li pz 15 -4.493128 1 Li px - 69 2.802791 5 Li s 127 -2.816232 7 Li s - 33 2.276159 2 H s 53 -2.233895 4 H s - 32 1.575105 2 H s 52 -1.502118 4 H s + 73 6.303851 5 Li s 131 -6.267055 7 Li s + 17 4.618626 1 Li pz 15 -4.545590 1 Li px + 69 2.866969 5 Li s 127 -2.873133 7 Li s + 33 2.356209 2 H s 53 -2.345575 4 H s + 32 1.561881 2 H s 52 -1.562884 4 H s - Vector 73 Occ=0.000000D+00 E= 2.454209D-01 - MO Center= -9.2D-01, -1.7D+00, -9.3D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.460681D-01 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.843360 2 H s 53 -6.632380 4 H s - 131 4.983702 7 Li s 73 -4.951558 5 Li s - 69 2.853148 5 Li s 127 -2.859134 7 Li s - 52 -2.077452 4 H s 32 1.986179 2 H s - 17 -1.970509 1 Li pz 15 1.890204 1 Li px + 33 6.598735 2 H s 53 -6.626716 4 H s + 73 -5.195058 5 Li s 131 5.184170 7 Li s + 69 2.767587 5 Li s 127 -2.754549 7 Li s + 17 -2.091530 1 Li pz 15 2.060496 1 Li px + 32 1.944121 2 H s 52 -1.936709 4 H s - Vector 74 Occ=0.000000D+00 E= 2.539154D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519369D-01 + MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.527971 6 Li s 14 -1.163000 1 Li s - 113 -1.099826 6 Li dxy 25 -1.092314 1 Li dxy - 116 -1.086932 6 Li dyz 28 -1.062288 1 Li dyz - 98 0.844331 6 Li s 26 0.806153 1 Li dxz - 27 -0.781183 1 Li dyy 115 -0.750262 6 Li dyy + 102 2.109414 6 Li s 25 -1.544952 1 Li dxy + 28 -1.517512 1 Li dyz 113 -1.398508 6 Li dxy + 116 -1.383429 6 Li dyz 73 -0.960280 5 Li s + 131 -0.805480 7 Li s 8 -0.721066 1 Li py + 96 0.636956 6 Li py 105 -0.363091 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.764165D-01 - MO Center= -9.9D-02, -1.2D+00, -1.2D-01, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753773D-01 + MO Center= 1.1D-01, -1.3D+00, 8.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.787187 1 Li s 94 5.276358 6 Li s - 33 -5.053798 2 H s 53 -5.040174 4 H s - 52 -4.991683 4 H s 32 -4.917627 2 H s - 95 -3.328355 6 Li px 97 -3.251663 6 Li pz - 68 3.210280 5 Li pz 102 -3.196657 6 Li s + 14 6.929327 1 Li s 94 5.386483 6 Li s + 52 -4.721988 4 H s 32 -4.622537 2 H s + 53 -4.461755 4 H s 33 -4.319568 2 H s + 102 -4.111798 6 Li s 95 -3.654431 6 Li px + 97 -3.651272 6 Li pz 68 3.082955 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.781716D-01 - MO Center= -1.0D+00, -1.8D+00, -9.8D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.784187D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.557201 1 Li dyz 25 1.531958 1 Li dxy - 145 -0.962749 7 Li dyz 84 0.941715 5 Li dxy - 33 0.883058 2 H s 53 -0.729455 4 H s - 87 -0.633149 5 Li dyz 142 0.610550 7 Li dxy - 32 0.578259 2 H s 52 -0.453666 4 H s + 28 -1.604482 1 Li dyz 25 1.578734 1 Li dxy + 145 -1.063530 7 Li dyz 84 1.054366 5 Li dxy + 87 -0.693102 5 Li dyz 142 0.669805 7 Li dxy + 33 0.556517 2 H s 53 -0.405380 4 H s + 32 0.349912 2 H s 52 -0.255457 4 H s - Vector 77 Occ=0.000000D+00 E= 2.806342D-01 - MO Center= -7.9D-01, -1.7D+00, -8.1D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.807168D-01 + MO Center= -8.1D-01, -1.5D+00, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.257062 2 H s 53 -9.209259 4 H s - 32 5.902184 2 H s 52 -5.869531 4 H s - 95 3.442458 6 Li px 127 -3.359558 7 Li s - 69 3.326863 5 Li s 97 -3.283620 6 Li pz - 124 -3.094300 7 Li px 68 3.075576 5 Li pz + 33 9.288964 2 H s 53 -9.210790 4 H s + 32 5.931369 2 H s 52 -5.862248 4 H s + 95 3.365369 6 Li px 97 -3.379741 6 Li pz + 127 -3.376912 7 Li s 69 3.339865 5 Li s + 124 -3.217842 7 Li px 68 3.173372 5 Li pz - Vector 78 Occ=0.000000D+00 E= 3.000189D-01 - MO Center= -4.7D-01, -1.4D+00, -4.0D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.976002D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.788208 1 Li s 102 -11.677576 6 Li s - 10 -5.646395 1 Li s 6 -4.785715 1 Li s - 9 -3.785736 1 Li pz 7 -3.696916 1 Li px - 94 2.998228 6 Li s 97 -3.006640 6 Li pz - 95 -2.916069 6 Li px 98 2.855722 6 Li s + 14 15.705463 1 Li s 102 -11.534769 6 Li s + 10 -5.621045 1 Li s 6 -4.841532 1 Li s + 7 -3.945356 1 Li px 9 -3.868271 1 Li pz + 53 3.434875 4 H s 33 3.345581 2 H s + 114 2.874707 6 Li dxz 95 -2.836797 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.124325D-01 - MO Center= -6.0D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124835D-01 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.818557 2 H s 53 -6.768920 4 H s - 69 6.022313 5 Li s 127 -6.039792 7 Li s - 73 -5.450949 5 Li s 131 5.273085 7 Li s - 65 3.624346 5 Li s 123 -3.616147 7 Li s - 32 3.398395 2 H s 52 -3.333484 4 H s + 33 6.813127 2 H s 53 -6.779551 4 H s + 69 6.052785 5 Li s 127 -6.059427 7 Li s + 73 -5.286063 5 Li s 131 5.282677 7 Li s + 65 3.629814 5 Li s 123 -3.645991 7 Li s + 32 3.377040 2 H s 52 -3.357244 4 H s - Vector 80 Occ=0.000000D+00 E= 3.315934D-01 - MO Center= -3.9D-01, -7.8D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294237D-01 + MO Center= -4.2D-01, -5.6D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.639708 1 Li s 131 -6.531481 7 Li s - 73 -6.306848 5 Li s 10 -2.670027 1 Li s - 123 2.555848 7 Li s 65 2.453510 5 Li s - 26 2.000813 1 Li dxz 127 1.885019 7 Li s - 69 1.811930 5 Li s 102 1.785918 6 Li s + 14 11.249818 1 Li s 73 -6.572259 5 Li s + 131 -6.482846 7 Li s 10 -2.882256 1 Li s + 65 2.578871 5 Li s 123 2.540776 7 Li s + 26 1.943250 1 Li dxz 69 1.935747 5 Li s + 127 1.892696 7 Li s 68 1.596265 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.619116D-01 - MO Center= -2.2D-02, 6.6D-01, -1.7D-01, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.582866D-01 + MO Center= 2.0D-01, 1.0D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.305557 6 Li s 14 -5.709337 1 Li s - 53 5.354999 4 H s 33 4.361779 2 H s - 73 -3.565901 5 Li s 98 -3.120179 6 Li s - 105 -1.954408 6 Li pz 103 -1.896671 6 Li px - 69 -1.655589 5 Li s 127 -1.582788 7 Li s + 102 10.268340 6 Li s 131 -4.784173 7 Li s + 73 -4.060413 5 Li s 33 3.076916 2 H s + 53 2.745608 4 H s 98 -2.700773 6 Li s + 103 -1.773683 6 Li px 105 -1.700968 6 Li pz + 94 -1.608015 6 Li s 95 1.362196 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.621725D-01 - MO Center= -3.7D-01, -1.5D+00, -5.2D-01, r^2= 1.6D+01 + Vector 82 Occ=0.000000D+00 E= 3.620776D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.056322 1 Li s 53 -2.840431 4 H s - 131 -2.651156 7 Li s 33 -1.807278 2 H s - 69 1.279955 5 Li s 6 -1.208508 1 Li s - 127 1.178212 7 Li s 10 -1.091748 1 Li s - 67 0.876606 5 Li py 98 0.864463 6 Li s + 14 6.397344 1 Li s 33 -4.687918 2 H s + 53 -4.636062 4 H s 73 -2.385519 5 Li s + 131 -2.346523 7 Li s 6 -2.253321 1 Li s + 127 2.260557 7 Li s 69 2.242764 5 Li s + 98 2.050968 6 Li s 10 -1.919219 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.631230D-01 - MO Center= 2.2D-01, 1.2D+00, 3.4D-01, r^2= 2.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.641112D-01 + MO Center= 2.7D-02, -1.5D-01, -2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.689282 6 Li s 131 -10.005926 7 Li s - 53 -3.061187 4 H s 15 -2.460351 1 Li px - 33 2.113940 2 H s 10 -1.845104 1 Li s - 103 -1.848328 6 Li px 132 -1.703559 7 Li px - 94 -1.612523 6 Li s 134 1.510509 7 Li pz + 73 9.922379 5 Li s 102 -6.599079 6 Li s + 53 -4.846047 4 H s 131 -3.760535 7 Li s + 17 3.354761 1 Li pz 33 3.096654 2 H s + 15 -2.762330 1 Li px 97 -1.929893 6 Li pz + 52 -1.660209 4 H s 32 1.639972 2 H s - Vector 84 Occ=0.000000D+00 E= 3.638930D-01 - MO Center= -2.0D-01, -1.1D+00, -3.0D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.642196D-01 + MO Center= -3.6D-01, -1.0D+00, -1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.178591 5 Li s 131 -10.333426 7 Li s - 33 7.861141 2 H s 53 -6.587209 4 H s - 17 5.631428 1 Li pz 15 -5.312287 1 Li px - 32 3.090037 2 H s 102 -3.075035 6 Li s - 52 -2.888457 4 H s 97 -2.505443 6 Li pz + 131 13.120158 7 Li s 73 -9.733259 5 Li s + 33 -7.102411 2 H s 53 6.256990 4 H s + 15 5.224268 1 Li px 17 -5.010827 1 Li pz + 102 -3.619935 6 Li s 32 -2.776132 2 H s + 52 2.768575 4 H s 95 -2.510524 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.715720D-01 - MO Center= -6.9D-01, -1.6D+00, -6.3D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.716133D-01 + MO Center= -6.4D-01, -1.4D+00, -6.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.598278 1 Li s 94 -2.437963 6 Li s - 10 2.411500 1 Li s 98 -2.053028 6 Li s - 102 -2.049784 6 Li s 33 1.466218 2 H s - 6 1.184584 1 Li s 53 1.148186 4 H s - 127 -1.148666 7 Li s 69 -1.038081 5 Li s + 14 3.655920 1 Li s 94 -2.538563 6 Li s + 10 2.345356 1 Li s 98 -2.256867 6 Li s + 53 1.476689 4 H s 33 1.447993 2 H s + 131 -1.204850 7 Li s 73 -1.184594 5 Li s + 6 1.172424 1 Li s 69 -1.136103 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.733296D-01 - MO Center= -8.6D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731552D-01 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.184433 7 Li py 67 1.142591 5 Li py - 121 0.846357 7 Li py 63 -0.814334 5 Li py - 129 0.722703 7 Li py 71 -0.694395 5 Li py - 28 0.535808 1 Li dyz 25 -0.527282 1 Li dxy - 124 0.323992 7 Li px 68 -0.315164 5 Li pz + 67 1.239335 5 Li py 125 -1.237113 7 Li py + 63 -0.884562 5 Li py 121 0.883484 7 Li py + 71 -0.754969 5 Li py 129 0.754470 7 Li py + 28 0.573585 1 Li dyz 25 -0.566838 1 Li dxy + 145 0.293262 7 Li dyz 84 -0.291663 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.867366D-01 - MO Center= -4.7D-01, -1.6D+00, -8.0D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862592D-01 + MO Center= -5.4D-01, -1.5D+00, -5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.510941 6 Li s 33 -2.856857 2 H s - 53 -2.383486 4 H s 131 -1.935992 7 Li s - 94 -1.911890 6 Li s 73 -1.718258 5 Li s - 115 1.569372 6 Li dyy 112 1.523937 6 Li dxx - 117 1.431728 6 Li dzz 127 1.203131 7 Li s + 102 4.211883 6 Li s 33 -2.592792 2 H s + 53 -2.570282 4 H s 73 -2.055656 5 Li s + 131 -2.058697 7 Li s 94 -2.024008 6 Li s + 115 1.669769 6 Li dyy 112 1.579918 6 Li dxx + 117 1.572631 6 Li dzz 69 1.191183 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.892339D-01 - MO Center= -1.5D-01, -1.2D+00, 1.5D-01, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.891480D-01 + MO Center= 6.1D-02, -1.4D+00, 7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.991029 4 H s 33 -2.446828 2 H s - 11 -0.970307 1 Li px 13 0.837210 1 Li pz - 31 -0.696208 2 H s 51 0.697621 4 H s - 117 -0.650882 6 Li dzz 126 -0.639797 7 Li pz - 99 -0.618155 6 Li px 101 0.608579 6 Li pz + 53 -2.806110 4 H s 33 2.761088 2 H s + 11 0.911604 1 Li px 13 -0.907278 1 Li pz + 31 0.697597 2 H s 51 -0.697628 4 H s + 101 -0.637889 6 Li pz 88 0.634538 5 Li dzz + 99 0.631912 6 Li px 141 -0.627601 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.931477D-01 - MO Center= 6.5D-01, -7.3D-01, 6.4D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.923343D-01 + MO Center= 7.3D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.460548 6 Li py 92 -1.111089 6 Li py - 100 -1.017643 6 Li py 102 -1.014267 6 Li s - 104 0.553452 6 Li py 73 0.506752 5 Li s - 131 0.476185 7 Li s 97 -0.444374 6 Li pz - 95 -0.441925 6 Li px 8 -0.432463 1 Li py + 96 1.502955 6 Li py 102 1.299211 6 Li s + 92 -1.140073 6 Li py 100 -1.048092 6 Li py + 104 0.565716 6 Li py 131 -0.551721 7 Li s + 42 0.524331 3 H s 73 -0.510004 5 Li s + 8 -0.503899 1 Li py 43 -0.390678 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126210D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.125132D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.648285 1 Li py 12 -1.227957 1 Li py - 4 -1.191323 1 Li py 16 0.775616 1 Li py - 7 -0.448148 1 Li px 9 -0.442766 1 Li pz - 133 -0.393228 7 Li py 75 -0.390949 5 Li py - 129 0.369986 7 Li py 71 0.366848 5 Li py + 8 1.748630 1 Li py 12 -1.296866 1 Li py + 102 1.280074 6 Li s 4 -1.233220 1 Li py + 33 1.076443 2 H s 53 1.032158 4 H s + 16 0.818658 1 Li py 98 -0.545135 6 Li s + 95 0.483192 6 Li px 88 -0.453147 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.150230D-01 - MO Center= -1.0D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145326D-01 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.857890 4 H s 33 5.656095 2 H s - 98 -3.387953 6 Li s 97 2.728826 6 Li pz - 95 2.650929 6 Li px 68 -2.177609 5 Li pz - 88 -2.110590 5 Li dzz 124 -2.113261 7 Li px - 141 -2.067351 7 Li dxx 14 2.015103 1 Li s + 33 5.686371 2 H s 53 5.667061 4 H s + 98 -3.348031 6 Li s 95 2.795111 6 Li px + 97 2.739102 6 Li pz 68 -2.274824 5 Li pz + 124 -2.268426 7 Li px 88 -2.217818 5 Li dzz + 141 -2.210198 7 Li dxx 14 2.181464 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.255558D-01 - MO Center= -2.2D-01, -1.2D+00, -1.6D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256575D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.533513 2 H s 53 -5.029029 4 H s - 95 3.073518 6 Li px 97 -3.021476 6 Li pz - 32 2.832688 2 H s 52 -2.655886 4 H s - 127 -2.272834 7 Li s 73 -2.236800 5 Li s - 69 2.186978 5 Li s 131 2.112317 7 Li s + 53 -5.302339 4 H s 33 5.260450 2 H s + 97 -3.089639 6 Li pz 95 3.034846 6 Li px + 32 2.745077 2 H s 52 -2.754548 4 H s + 131 2.298747 7 Li s 69 2.278096 5 Li s + 73 -2.286521 5 Li s 127 -2.271146 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.437074D-01 - MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446514D-01 + MO Center= -6.8D-01, -1.3D+00, -6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.911448 4 H s 33 5.598701 2 H s - 26 -5.174046 1 Li dxz 98 -4.067824 6 Li s - 68 -2.998507 5 Li pz 124 -2.943405 7 Li px - 88 -2.510222 5 Li dzz 141 -2.474501 7 Li dxx - 146 -2.448615 7 Li dzz 83 -2.417113 5 Li dxx + 33 -5.804281 2 H s 53 -5.777743 4 H s + 26 5.661631 1 Li dxz 98 4.452006 6 Li s + 68 3.032836 5 Li pz 124 2.991614 7 Li px + 88 2.532985 5 Li dzz 141 2.500778 7 Li dxx + 146 2.502793 7 Li dzz 7 2.482278 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.593165D-01 - MO Center= 7.5D-01, 3.8D+00, 7.7D-01, r^2= 6.3D+00 + Vector 94 Occ=0.000000D+00 E= 4.618649D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.322679 1 Li pz 7 1.292352 1 Li px - 32 1.276431 2 H s 52 -1.205304 4 H s - 13 0.827994 1 Li pz 11 -0.812851 1 Li px - 33 0.767204 2 H s 53 -0.649650 4 H s - 127 -0.608228 7 Li s 131 -0.584371 7 Li s + 32 2.353052 2 H s 52 -2.361438 4 H s + 9 -2.174611 1 Li pz 7 2.136139 1 Li px + 69 1.817156 5 Li s 127 -1.814095 7 Li s + 13 1.682665 1 Li pz 11 -1.658816 1 Li px + 33 1.558468 2 H s 53 -1.549426 4 H s - Vector 95 Occ=0.000000D+00 E= 4.700789D-01 - MO Center= -8.0D-01, -1.2D+00, -8.2D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.713228D-01 + MO Center= -5.2D-01, -4.6D-03, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.048762 7 Li s 73 6.974838 5 Li s - 33 -5.292390 2 H s 127 5.231039 7 Li s - 32 -5.127885 2 H s 69 -5.114459 5 Li s - 53 5.076212 4 H s 52 5.027928 4 H s - 7 -4.081124 1 Li px 9 4.021639 1 Li pz + 73 7.056488 5 Li s 131 -7.059554 7 Li s + 53 5.078161 4 H s 33 -5.035680 2 H s + 69 -4.928156 5 Li s 127 4.898250 7 Li s + 32 -4.673090 2 H s 52 4.691113 4 H s + 9 3.714384 1 Li pz 7 -3.648078 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.873776D-01 - MO Center= -4.1D-01, -5.5D-01, -3.8D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.914626D-01 + MO Center= -5.9D-01, -1.4D+00, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.403539 1 Li dzz 24 3.329474 1 Li dxx - 97 2.506540 6 Li pz 9 2.445086 1 Li pz - 95 2.322210 6 Li px 7 2.194224 1 Li px - 6 -1.989968 1 Li s 117 -1.954078 6 Li dzz - 102 1.897591 6 Li s 112 -1.893796 6 Li dxx + 24 3.705048 1 Li dxx 29 3.692922 1 Li dzz + 7 2.958302 1 Li px 9 2.875916 1 Li pz + 95 2.727704 6 Li px 97 2.662555 6 Li pz + 102 2.329899 6 Li s 112 -2.267001 6 Li dxx + 117 -2.223539 6 Li dzz 114 -2.095593 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.069760D-01 - MO Center= 5.8D-01, 2.5D+00, 6.0D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961337D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.335878 6 Li s 33 -4.636434 2 H s - 53 -4.596028 4 H s 94 2.331679 6 Li s - 99 -1.772141 6 Li px 101 -1.728538 6 Li pz - 10 -1.703515 1 Li s 124 1.489148 7 Li px - 68 1.471785 5 Li pz 112 -1.399254 6 Li dxx + 98 4.450993 6 Li s 53 -3.357692 4 H s + 33 -3.283193 2 H s 94 1.811094 6 Li s + 14 1.261425 1 Li s 99 -1.233519 6 Li px + 101 -1.210009 6 Li pz 6 1.080555 1 Li s + 102 -1.061038 6 Li s 68 1.025078 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.232243D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.694199 5 Li s 131 -3.675854 7 Li s + 68 -2.457815 5 Li pz 124 2.456592 7 Li px + 88 -2.404141 5 Li dzz 141 2.394337 7 Li dxx + 65 2.371070 5 Li s 123 -2.339746 7 Li s + 9 -2.102250 1 Li pz 7 2.076941 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.312676D-01 + MO Center= 3.3D-01, 1.0D+00, 3.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.164362 4 H s 33 7.105728 2 H s + 98 -5.483631 6 Li s 32 4.381052 2 H s + 52 4.401150 4 H s 112 -2.719136 6 Li dxx + 117 -2.714501 6 Li dzz 95 2.563863 6 Li px + 97 2.514016 6 Li pz 42 2.315923 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.355351D-01 + MO Center= 5.0D-01, 2.5D+00, 5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.959788 6 Li s 33 5.191472 2 H s + 53 5.154100 4 H s 14 -4.219293 1 Li s + 32 3.494338 2 H s 52 3.468314 4 H s + 149 3.101083 8 H s 98 -2.935888 6 Li s + 42 -2.903341 3 H s 150 -2.484829 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.141054D-01 + MO Center= 9.6D-02, -1.4D+00, 7.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.309950 4 H s 32 9.247282 2 H s + 97 -3.748323 6 Li pz 95 3.661299 6 Li px + 53 -3.338062 4 H s 33 3.301802 2 H s + 65 3.300304 5 Li s 123 -3.277851 7 Li s + 68 3.058280 5 Li pz 124 -3.017758 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.323244D-01 + MO Center= 3.4D-02, -1.4D+00, 3.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.373781 2 H s 52 8.321873 4 H s + 94 -5.916756 6 Li s 68 -3.537557 5 Li pz + 124 -3.531114 7 Li px 6 -3.265626 1 Li s + 33 3.098967 2 H s 53 3.092928 4 H s + 95 3.069938 6 Li px 97 3.004299 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615892D-01 + MO Center= -2.2D-02, -1.4D+00, -3.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.822905 2 H py 58 -0.821755 4 H py + 116 -0.439825 6 Li dyz 113 0.416586 6 Li dxy + 32 0.373135 2 H s 142 -0.365793 7 Li dxy + 87 0.354006 5 Li dyz 25 0.284129 1 Li dxy + 28 -0.278761 1 Li dyz 94 -0.207380 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948518D-01 + MO Center= -2.8D-02, -1.4D+00, -3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838495 2 H py 58 0.836849 4 H py + 102 0.510939 6 Li s 53 -0.472482 4 H s + 142 -0.461974 7 Li dxy 87 -0.456763 5 Li dyz + 98 0.445703 6 Li s 96 -0.398884 6 Li py + 116 0.371624 6 Li dyz 113 0.367992 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.572150D-01 + MO Center= -4.4D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.111535 2 H s 52 -3.108174 4 H s + 9 -1.721278 1 Li pz 7 1.681314 1 Li px + 29 -1.396064 1 Li dzz 24 1.376855 1 Li dxx + 97 -1.020227 6 Li pz 95 0.994468 6 Li px + 53 -0.881554 4 H s 33 0.871675 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.023606D-01 + MO Center= 1.3D-01, -1.4D+00, 1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.110298 2 H s 53 -1.112927 4 H s + 97 -1.062504 6 Li pz 95 1.046329 6 Li px + 112 -1.029409 6 Li dxx 117 1.032636 6 Li dzz + 32 1.012012 2 H s 52 -1.006603 4 H s + 65 -0.903181 5 Li s 123 0.899902 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.170334D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.402723 4 H s 32 2.362866 2 H s + 6 -2.151462 1 Li s 33 -1.762397 2 H s + 53 -1.748641 4 H s 102 -1.678105 6 Li s + 98 1.581989 6 Li s 14 1.401981 1 Li s + 7 -1.250861 1 Li px 9 -1.219758 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.308540D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.340529 6 Li s 98 -1.370230 6 Li s + 53 1.175138 4 H s 33 1.143374 2 H s + 73 -0.925738 5 Li s 131 -0.924180 7 Li s + 148 -0.745771 8 H s 41 -0.731530 3 H s + 42 0.671364 3 H s 49 0.647558 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.528363D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849069 3 H px 154 -0.849357 8 H px + 49 -0.844743 3 H pz 156 0.844672 8 H pz + 53 -0.305107 4 H s 33 0.296712 2 H s + 52 -0.265254 4 H s 32 0.261250 2 H s + 97 -0.155890 6 Li pz 73 -0.154081 5 Li s + + Vector 110 Occ=0.000000D+00 E= 8.535261D-01 + MO Center= 8.1D-01, 4.5D+00, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179512 3 H py 155 -1.181774 8 H py + 102 -0.457325 6 Li s 94 -0.404138 6 Li s + 73 0.340325 5 Li s 131 0.327858 7 Li s + 52 0.292720 4 H s 32 0.268032 2 H s + 14 -0.217977 1 Li s 10 0.166791 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.766904D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.869863 5 Li s 123 1.868835 7 Li s + 69 1.091542 5 Li s 127 1.091207 7 Li s + 33 -1.031437 2 H s 53 -1.032694 4 H s + 98 -1.001245 6 Li s 94 -0.931804 6 Li s + 115 0.931246 6 Li dyy 86 -0.738281 5 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068100D+00 + MO Center= -6.4D-01, -1.5D+00, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.949901 5 Li dxy 139 -0.949180 7 Li dyz + 136 -0.894068 7 Li dxy 81 0.868963 5 Li dyz + 84 -0.422424 5 Li dxy 145 0.423844 7 Li dyz + 142 0.348207 7 Li dxy 87 -0.339947 5 Li dyz + 110 -0.311296 6 Li dyz 107 0.306047 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074014D+00 + MO Center= -6.4D-01, -1.5D+00, -6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.031449 5 Li dxy 139 1.007643 7 Li dyz + 136 0.837652 7 Li dxy 81 0.833391 5 Li dyz + 102 0.719836 6 Li s 84 -0.480435 5 Li dxy + 145 -0.470825 7 Li dyz 87 -0.335025 5 Li dyz + 142 -0.336309 7 Li dxy 14 -0.325982 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080505D+00 + MO Center= -7.8D-01, -1.5D+00, -6.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.847501 1 Li s 138 -0.660645 7 Li dyy + 80 -0.644275 5 Li dyy 14 -0.585310 1 Li s + 77 0.584978 5 Li dxx 140 0.587620 7 Li dzz + 137 0.514557 7 Li dxz 79 0.482773 5 Li dxz + 73 0.472798 5 Li s 131 0.435499 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.084694D+00 + MO Center= -6.7D-01, -1.5D+00, -7.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.880405 5 Li s 131 -1.886494 7 Li s + 17 0.866521 1 Li pz 15 -0.853289 1 Li px + 33 -0.763209 2 H s 53 0.754667 4 H s + 79 -0.725397 5 Li dxz 137 0.719300 7 Li dxz + 80 0.663857 5 Li dyy 138 -0.647655 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.095960D+00 + MO Center= -6.2D-01, -1.5D+00, -4.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.999922 7 Li dyz 78 0.956004 5 Li dxy + 136 0.885464 7 Li dxy 81 -0.867071 5 Li dyz + 145 0.557524 7 Li dyz 84 -0.536383 5 Li dxy + 142 -0.418910 7 Li dxy 87 0.414499 5 Li dyz + 107 -0.394218 6 Li dxy 110 0.394161 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098602D+00 + MO Center= -5.4D-01, -1.5D+00, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.997937 5 Li dyz 136 -0.960106 7 Li dxy + 78 0.920864 5 Li dxy 139 0.901839 7 Li dyz + 84 -0.488442 5 Li dxy 87 0.482587 5 Li dyz + 145 -0.475784 7 Li dyz 142 0.462141 7 Li dxy + 110 0.337830 6 Li dyz 107 0.327918 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113120D+00 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.075992 1 Li s 14 -3.787189 1 Li s + 10 2.209848 1 Li s 27 -1.374190 1 Li dyy + 73 1.361019 5 Li s 131 1.350152 7 Li s + 65 -1.224158 5 Li s 123 -1.202463 7 Li s + 79 -1.088835 5 Li dxz 102 1.066147 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121920D+00 + MO Center= 3.6D-01, -1.3D+00, 3.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.537275 6 Li s 53 -2.437223 4 H s + 33 -2.422408 2 H s 65 2.335722 5 Li s + 123 2.315912 7 Li s 98 2.222186 6 Li s + 102 -1.883584 6 Li s 115 -1.345150 6 Li dyy + 52 -1.197394 4 H s 32 -1.186976 2 H s + + Vector 120 Occ=0.000000D+00 E= 1.125068D+00 + MO Center= -9.2D-02, -1.4D+00, -8.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.708750 2 H s 53 -3.697843 4 H s + 123 -3.492647 7 Li s 65 3.475240 5 Li s + 32 2.291386 2 H s 52 -2.285961 4 H s + 69 1.950806 5 Li s 127 -1.951482 7 Li s + 97 -1.338572 6 Li pz 95 1.320404 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.138192D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.309880 6 Li dxy 110 1.287271 6 Li dyz + 113 -0.784687 6 Li dxy 116 -0.769237 6 Li dyz + 102 0.719214 6 Li s 131 -0.435842 7 Li s + 136 0.434839 7 Li dxy 81 0.431218 5 Li dyz + 73 -0.425651 5 Li s 142 -0.314375 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151264D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.282260 6 Li dyz 107 1.253488 6 Li dxy + 116 0.661118 6 Li dyz 113 -0.640648 6 Li dxy + 81 -0.553091 5 Li dyz 136 0.551420 7 Li dxy + 142 -0.398587 7 Li dxy 87 0.395596 5 Li dyz + 19 -0.220642 1 Li dxy 22 0.192838 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152354D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.372962 1 Li dxy 22 1.353600 1 Li dyz + 25 -0.818304 1 Li dxy 28 -0.804469 1 Li dyz + 14 -0.365179 1 Li s 102 0.354467 6 Li s + 20 -0.252614 1 Li dxz 113 -0.247345 6 Li dxy + 21 0.239073 1 Li dyy 116 -0.232386 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.162298D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.844386 5 Li s 131 -1.832620 7 Li s + 69 -1.638489 5 Li s 127 1.635589 7 Li s + 123 1.344327 7 Li s 65 -1.335184 5 Li s + 13 -1.110230 1 Li pz 11 1.091825 1 Li px + 85 1.068208 5 Li dxz 9 -1.048457 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171538D+00 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.974367 1 Li s 94 1.619511 6 Li s + 108 1.626570 6 Li dxz 14 -1.216237 1 Li s + 114 -1.123750 6 Li dxz 112 -0.919263 6 Li dxx + 117 -0.897607 6 Li dzz 21 -0.884299 1 Li dyy + 10 -0.751434 1 Li s 24 -0.754437 1 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.186337D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.859203 6 Li s 6 -4.386444 1 Li s + 14 2.543574 1 Li s 102 -1.806551 6 Li s + 115 -1.779665 6 Li dyy 10 -1.681285 1 Li s + 27 1.644270 1 Li dyy 117 -1.379375 6 Li dzz + 112 -1.359681 6 Li dxx 98 1.290711 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194529D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.419253 1 Li dyz 19 1.389871 1 Li dxy + 28 0.957481 1 Li dyz 25 -0.936357 1 Li dxy + 145 0.369274 7 Li dyz 84 -0.364607 5 Li dxy + 87 0.232162 5 Li dyz 142 -0.227981 7 Li dxy + 67 0.202623 5 Li py 125 -0.203141 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258401D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.961233 5 Li s 131 -1.959523 7 Li s + 17 1.185463 1 Li pz 15 -1.166101 1 Li px + 32 -0.926500 2 H s 52 0.927947 4 H s + 18 -0.907124 1 Li dxx 23 0.906100 1 Li dzz + 53 -0.879424 4 H s 33 0.874262 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.304148D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.444275 5 Li s 123 6.403028 7 Li s + 14 4.255905 1 Li s 94 -3.024773 6 Li s + 73 -1.984061 5 Li s 131 -1.977757 7 Li s + 86 -1.815196 5 Li dyy 144 -1.801944 7 Li dyy + 26 1.718692 1 Li dxz 83 -1.654695 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343682D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.521724 3 H s 148 -6.520710 8 H s + 49 2.842959 3 H pz 156 2.844321 8 H pz + 47 2.819598 3 H px 154 2.820955 8 H px + 42 1.045763 3 H s 149 -1.050728 8 H s + 14 1.038012 1 Li s 102 -0.901478 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390303D+00 + MO Center= -4.9D-01, -1.4D+00, -4.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.978370 7 Li s 65 4.856326 5 Li s + 6 2.453988 1 Li s 98 -2.246393 6 Li s + 146 -2.084241 7 Li dzz 83 -2.039582 5 Li dxx + 141 -1.919560 7 Li dxx 144 -1.913934 7 Li dyy + 86 -1.874017 5 Li dyy 88 -1.876083 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.422386D+00 + MO Center= -2.3D-01, -1.4D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.434504 5 Li s 123 -11.444153 7 Li s + 88 -4.254828 5 Li dzz 141 4.246223 7 Li dxx + 83 -4.139688 5 Li dxx 146 4.144006 7 Li dzz + 86 -3.907226 5 Li dyy 144 3.905424 7 Li dyy + 53 2.278155 4 H s 33 -2.260087 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.470795D+00 + MO Center= -6.1D-01, -1.5D+00, -6.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.067008 5 Li s 123 13.046936 7 Li s + 88 -5.251858 5 Li dzz 141 -5.236293 7 Li dxx + 83 -4.515206 5 Li dxx 146 -4.512850 7 Li dzz + 86 -4.434299 5 Li dyy 144 -4.425768 7 Li dyy + 6 4.044206 1 Li s 33 4.034040 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.503701D+00 + MO Center= -2.8D-01, -1.4D+00, -2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.133492 5 Li s 123 -11.135848 7 Li s + 88 -4.105746 5 Li dzz 141 4.098123 7 Li dxx + 83 -3.719354 5 Li dxx 146 3.728086 7 Li dzz + 86 -3.564900 5 Li dyy 144 3.564970 7 Li dyy + 80 -2.084387 5 Li dyy 138 2.084999 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529293D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.192456 6 Li s 6 11.042552 1 Li s + 112 -7.106892 6 Li dxx 117 -7.110236 6 Li dzz + 115 -6.447835 6 Li dyy 29 -3.979760 1 Li dzz + 24 -3.959412 1 Li dxx 27 -3.673875 1 Li dyy + 109 -3.626886 6 Li dyy 90 -3.480257 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585501D+00 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.778214 1 Li s 94 -10.637581 6 Li s + 24 -7.525613 1 Li dxx 29 -7.531637 1 Li dzz + 27 -6.367890 1 Li dyy 112 4.550242 6 Li dxx + 117 4.533195 6 Li dzz 21 -3.778949 1 Li dyy + 115 3.762534 6 Li dyy 2 -3.556773 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.249846D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.998633 6 Li s 41 -1.426557 3 H s + 148 -1.432795 8 H s 73 -1.425443 5 Li s + 131 -1.398643 7 Li s 53 1.179176 4 H s + 33 1.162100 2 H s 40 1.120947 3 H s + 147 1.124928 8 H s 42 1.042970 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368468D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.710519 3 H s 148 -3.702681 8 H s + 102 2.106464 6 Li s 42 -1.972171 3 H s + 149 1.972399 8 H s 14 -1.651804 1 Li s + 150 -1.369218 8 H s 43 1.335072 3 H s + 40 -1.100474 3 H s 147 1.096030 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421079D+00 + MO Center= -1.6D-02, -1.4D+00, -1.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.978462 2 H s 52 4.949047 4 H s + 31 -2.226743 2 H s 51 -2.213309 4 H s + 68 -1.643493 5 Li pz 124 -1.644875 7 Li px + 33 1.380216 2 H s 53 1.375730 4 H s + 95 1.332260 6 Li px 97 1.301201 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.437406D+00 + MO Center= 1.3D-02, -1.4D+00, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.955243 4 H s 32 4.923410 2 H s + 51 2.174218 4 H s 31 -2.160598 2 H s + 97 -1.680470 6 Li pz 95 1.643498 6 Li px + 68 1.467089 5 Li pz 124 -1.451004 7 Li px + 53 -1.408554 4 H s 33 1.396036 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236921D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.959115 6 Li s 41 -0.561076 3 H s + 148 -0.548528 8 H s 46 -0.518406 3 H pz + 153 0.520273 8 H pz 44 -0.514164 3 H px + 151 0.515993 8 H px 98 -0.438518 6 Li s + 73 -0.431392 5 Li s 131 -0.428374 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543994D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.756924 7 Li s 73 0.747298 5 Li s + 44 0.594508 3 H px 46 -0.590139 3 H pz + 151 0.590190 8 H px 153 -0.585794 8 H pz + 47 -0.285953 3 H px 49 0.283859 3 H pz + 154 -0.282510 8 H px 156 0.280384 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564392D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398427 6 Li s 53 -1.142373 4 H s + 33 -1.132685 2 H s 45 -0.827422 3 H py + 152 -0.830674 8 H py 48 0.407660 3 H py + 155 0.406978 8 H py 99 -0.343805 6 Li px + 14 0.339886 1 Li s 101 -0.337630 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696325D+00 + MO Center= -5.4D-04, -1.4D+00, -1.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876348 2 H py 55 -0.877896 4 H py + 38 -0.550586 2 H py 58 0.551652 4 H py + 116 0.133301 6 Li dyz 113 -0.129296 6 Li dxy + 142 0.103130 7 Li dxy 87 -0.101979 5 Li dyz + 28 0.076089 1 Li dyz 25 -0.075051 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720397D+00 + MO Center= -4.7D-03, -1.4D+00, -8.9D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881550 2 H py 55 0.879535 4 H py + 38 -0.569609 2 H py 58 -0.568363 4 H py + 96 0.148074 6 Li py 142 0.134889 7 Li dxy + 87 0.133873 5 Li dyz 53 0.132082 4 H s + 98 -0.132331 6 Li s 113 -0.103421 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818578D+00 + MO Center= -7.6D-02, -1.4D+00, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474618 1 Li s 36 -0.840840 2 H pz + 54 -0.818083 4 H px 39 0.630628 2 H pz + 57 0.613779 4 H px 10 -0.602177 1 Li s + 9 0.582027 1 Li pz 7 0.573003 1 Li px + 32 -0.534938 2 H s 52 -0.518311 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.831408D+00 + MO Center= 2.0D-02, -1.4D+00, -5.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.939637 5 Li s 131 0.932166 7 Li s + 54 -0.911802 4 H px 36 0.885224 2 H pz + 52 -0.733524 4 H s 32 0.713664 2 H s + 57 0.691290 4 H px 39 -0.670838 2 H pz + 7 0.630011 1 Li px 9 -0.621031 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848550D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646542 8 H px 44 0.642663 3 H px + 153 0.641813 8 H pz 46 -0.637963 3 H pz + 47 -0.467217 3 H px 154 0.468901 8 H px + 49 0.463794 3 H pz 156 -0.465480 8 H pz + 73 0.070994 5 Li s 131 -0.065832 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849278D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901578 3 H py 152 -0.897346 8 H py + 48 -0.655923 3 H py 155 0.651991 8 H py + 102 0.206422 6 Li s 73 -0.147812 5 Li s + 131 -0.143455 7 Li s 151 0.092240 8 H px + 44 -0.089226 3 H px 153 0.088811 8 H pz + + Vector 150 Occ=0.000000D+00 E= 3.990490D+00 + MO Center= -6.9D-03, -1.4D+00, -5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.201682 5 Li s 123 -1.177600 7 Li s + 56 -0.924779 4 H pz 34 0.906593 2 H px + 59 0.840815 4 H pz 37 -0.824333 2 H px + 73 -0.434244 5 Li s 131 0.434093 7 Li s + 86 -0.357328 5 Li dyy 144 0.350040 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999328D+00 + MO Center= 3.3D-02, -1.4D+00, 6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.864383 6 Li s 123 -1.297355 7 Li s + 65 -1.272488 5 Li s 34 0.819773 2 H px + 56 0.806831 4 H pz 115 -0.796327 6 Li dyy + 37 -0.749674 2 H px 59 -0.737881 4 H pz + 117 -0.612438 6 Li dzz 112 -0.607509 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302415D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.985003 5 Li s 94 2.990573 6 Li s + 123 2.973870 7 Li s 6 -1.386836 1 Li s + 33 -0.978457 2 H s 53 -0.981595 4 H s + 60 -0.912845 5 Li s 118 -0.908957 7 Li s + 89 -0.851782 6 Li s 32 -0.724336 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319806D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.234803 7 Li s 65 3.215531 5 Li s + 118 1.145711 7 Li s 60 -1.138989 5 Li s + 119 -0.927057 7 Li s 61 0.921580 5 Li s + 73 0.860860 5 Li s 131 -0.860954 7 Li s + 144 0.806247 7 Li dyy 86 -0.801477 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.359593D+00 + MO Center= -8.0D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.351740 1 Li s 65 1.384281 5 Li s + 123 1.359178 7 Li s 1 -1.284705 1 Li s + 2 1.070448 1 Li s 102 -1.013546 6 Li s + 27 -0.840496 1 Li dyy 98 0.821006 6 Li s + 18 -0.771361 1 Li dxx 23 -0.772012 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420978D+00 + MO Center= 2.0D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757289 6 Li s 6 2.494589 1 Li s + 89 -1.236053 6 Li s 90 1.107966 6 Li s + 1 -0.823821 1 Li s 106 -0.733332 6 Li dxx + 111 -0.733397 6 Li dzz 102 0.693956 6 Li s + 115 -0.655062 6 Li dyy 27 -0.650001 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.039275D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.640692 3 H s 148 -1.642371 8 H s + 49 0.935396 3 H pz 156 0.934684 8 H pz + 47 0.927718 3 H px 154 0.927003 8 H px + 46 -0.822091 3 H pz 153 -0.821242 8 H pz + 44 -0.815344 3 H px 151 -0.814490 8 H px alpha - beta orbital overlaps @@ -237104,72 +368291,72 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.756 0.896 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.902 0.724 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.964 0.756 0.897 0.990 0.959 0.943 0.873 0.843 0.811 0.762 + overlap 0.968 0.729 0.897 0.990 0.921 0.895 0.892 0.772 0.741 0.537 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.698 0.686 0.638 0.709 0.661 0.978 0.611 0.679 0.773 0.626 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.691 0.728 0.565 0.725 0.815 0.974 0.923 0.589 0.669 0.605 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.899 0.721 0.925 0.623 0.849 0.844 0.791 0.887 0.858 0.955 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.636 0.836 0.687 0.787 0.736 0.714 0.797 0.756 0.736 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.892 0.946 0.908 0.896 0.878 0.902 0.840 0.818 0.984 0.689 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.896 0.923 0.935 0.913 0.904 0.830 0.977 0.748 0.870 0.712 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.737 0.958 0.972 0.953 0.991 0.953 0.929 0.715 0.975 0.713 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.759 0.962 0.977 0.952 0.987 0.963 0.745 0.980 0.960 0.719 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.972 0.970 0.958 0.972 0.961 0.988 0.994 0.995 0.948 0.946 + overlap 0.973 0.960 0.961 0.973 0.967 0.988 0.994 0.995 0.937 0.932 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.835 0.827 0.995 0.995 0.951 0.929 0.948 0.952 0.913 + overlap 0.985 0.841 0.832 0.996 0.996 0.950 0.958 0.975 0.952 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.712 0.841 0.921 0.915 0.741 0.895 0.987 0.702 0.818 0.891 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.822 0.777 0.914 0.829 0.602 0.860 0.987 0.845 0.994 0.875 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.914 0.979 0.996 0.996 0.991 0.993 0.997 0.957 0.956 + overlap 0.995 0.878 0.905 0.989 0.989 0.968 0.968 0.855 0.997 0.854 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.940 0.942 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.992 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.967 0.875 0.881 0.900 0.651 0.878 0.909 0.815 0.892 + overlap 0.995 0.972 0.884 0.893 0.913 0.660 0.881 0.934 0.862 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.774 0.758 0.855 0.965 0.995 0.768 0.998 0.998 0.981 1.000 + overlap 0.771 0.761 0.859 0.969 0.997 0.769 0.998 0.998 0.972 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.930 0.917 0.980 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.936 0.930 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 @@ -237189,13 +368376,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60688496 y = -2.01827919 z = -0.61249171 + x = -0.56996282 y = -1.99891543 z = -0.57383924 moments of inertia (a.u.) ------------------ - 622.638255916366 -87.864116204421 216.691328319891 - -87.864116204421 722.573511300146 -87.023566914968 - 216.691328319891 -87.023566914968 616.005416449786 + 620.573654040341 -61.433989620053 210.575434029754 + -61.433989620053 734.640445570478 -59.890650853183 + 210.575434029754 -59.890650853183 612.699003663918 Multipole analysis of the density --------------------------------- @@ -237204,20 +368391,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.282014 4.914419 1.820403 -6.452808 - 1 0 1 0 -2.127916 11.267069 7.276236 -20.671220 - 1 0 0 1 0.211356 4.864661 1.854115 -6.507420 + 1 1 0 0 0.363291 4.791873 1.629755 -6.058337 + 1 0 1 0 -2.509805 10.533507 7.421028 -20.464340 + 1 0 0 1 0.343102 4.785832 1.651732 -6.094462 - 2 2 0 0 3.750106 -94.805590 -68.331526 166.887222 - 2 1 1 0 0.344375 -41.927131 -29.566520 71.838026 - 2 1 0 1 -17.971586 36.180508 34.496222 -88.648316 - 2 0 2 0 -11.108060 -144.285333 -122.332821 255.510094 - 2 0 1 1 0.472654 -41.783477 -29.787991 72.044122 - 2 0 0 2 4.433469 -96.024211 -69.764486 170.222166 + 2 2 0 0 4.117023 -95.299811 -68.478040 167.894873 + 2 1 1 0 -0.469021 -33.907798 -24.031107 57.469884 + 2 1 0 1 -17.772264 35.328423 34.341704 -87.442391 + 2 0 2 0 -9.857933 -140.718848 -125.012055 255.872970 + 2 0 1 1 -0.543605 -33.744417 -23.996757 57.197568 + 2 0 0 2 4.684264 -96.968998 -69.967542 171.620804 Line search: - step= 1.00 grad=-3.3D-06 hess= 7.8D-07 energy= -29.708985 mode=accept - new step= 1.00 predicted energy= -29.708985 + step= 1.00 grad=-3.1D-07 hess= 7.8D-07 energy= -29.708943 mode=accept + new step= 1.00 predicted energy= -29.708943 -------- Step 57 @@ -237231,14 +368418,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.13400581 -1.83921913 -1.11970086 - 2 h 1.0000 -1.15571190 -1.25093119 1.05926482 - 3 h 1.0000 0.64063849 4.41738878 0.66044241 - 4 h 1.0000 1.04275792 -1.24674150 -1.19255521 - 5 li 3.0000 1.61708324 -1.62044465 -3.11350930 - 6 li 3.0000 0.87504963 -0.73411136 0.84873365 - 7 li 3.0000 -3.07784004 -1.63069070 1.64820749 - 8 h 1.0000 1.21677497 4.61494187 1.23807648 + 1 li 3.0000 -1.14603058 -1.56006068 -1.13904666 + 2 h 1.0000 -1.10708529 -1.38803953 1.11276089 + 3 h 1.0000 0.53013622 4.56057595 0.54458436 + 4 h 1.0000 1.10208012 -1.36903885 -1.13563238 + 5 li 3.0000 1.61457346 -1.48883411 -3.11043363 + 6 li 3.0000 0.99015159 -1.21470399 0.96603450 + 7 li 3.0000 -3.07403478 -1.50612897 1.65644081 + 8 h 1.0000 1.11495576 4.67642230 1.13425158 Atomic Mass ----------- @@ -237247,13 +368434,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5581969439 + Effective nuclear repulsion energy (a.u.) 15.5095345715 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4528084859 -20.6712204992 -6.5074199071 + -6.0583369889 -20.4643404935 -6.0944617020 NWChem DFT Module @@ -237273,7 +368460,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708985259506 + Total DFT energy = -29.708943107956 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -237291,26 +368538,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.142960 -3.475620 -2.115928 -0.000028 -0.000006 -0.000006 - 2 h -2.183979 -2.363917 2.001720 0.000048 0.000018 -0.000060 - 3 h 1.210631 8.347654 1.248055 -0.000203 -0.000146 -0.000207 - 4 h 1.970527 -2.356000 -2.253603 -0.000071 0.000020 -0.000063 - 5 li 3.055844 -3.062196 -5.883679 -0.000000 -0.000000 0.000083 - 6 li 1.653604 -1.387269 1.603874 0.000050 -0.000035 0.000049 - 7 li -5.816274 -3.081559 3.114661 -0.000002 -0.000006 -0.000006 - 8 h 2.299371 8.720976 2.339625 0.000205 0.000156 0.000210 + 1 li -2.165684 -2.948087 -2.152486 0.000034 0.000026 -0.000006 + 2 h -2.092088 -2.623014 2.102813 -0.000004 -0.000040 0.000000 + 3 h 1.001812 8.618239 1.029115 0.000025 -0.000006 0.000027 + 4 h 2.082629 -2.587108 -2.146034 -0.000022 0.000038 -0.000032 + 5 li 3.051101 -2.813489 -5.877867 -0.000024 -0.000023 0.000021 + 6 li 1.871115 -2.295458 1.825541 0.000023 -0.000040 0.000031 + 7 li -5.809083 -2.846171 3.130219 -0.000000 0.000016 -0.000009 + 8 h 2.106961 8.837157 2.143425 -0.000030 0.000029 -0.000033 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.29 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 4.30 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 57 -29.70898526 -2.5D-06 0.00021 0.00010 0.00705 0.01570 3459.3 +@ 57 -29.70894311 4.6D-07 0.00004 0.00003 0.00175 0.00318 253.1 ok ok @@ -237345,9 +368592,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -237371,7 +368618,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -237383,1952 +368630,3174 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3388.8 - Time prior to 1st pass: 3388.8 + Time after variat. SCF: 253.3 + Time prior to 1st pass: 253.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089854822 -4.53D+01 6.74D-05 1.69D-06 3392.3 - 1.73D-05 1.64D-06 - d= 0,ls=0.0,diis 2 -29.7089798134 5.67D-06 1.57D-04 2.71D-06 3395.8 - 1.61D-05 1.04D-06 - d= 0,ls=0.0,diis 3 -29.7089660979 1.37D-05 1.09D-04 6.86D-06 3399.3 - 7.87D-06 2.21D-06 - d= 0,ls=0.0,diis 4 -29.7089869099 -2.08D-05 1.62D-05 1.59D-07 3402.8 - 2.22D-06 5.94D-08 - d= 0,ls=0.0,diis 5 -29.7089873546 -4.45D-07 4.06D-06 5.88D-09 3406.2 - 1.06D-06 2.69D-09 + d= 0,ls=0.0,diis 1 -29.7089424184 -4.52D+01 9.69D-06 1.02D-07 253.5 + 6.33D-06 9.79D-08 + d= 0,ls=0.0,diis 2 -29.7089425134 -9.50D-08 9.41D-06 6.60D-09 253.7 + 1.32D-06 3.47D-09 - Total DFT energy = -29.708987354626 - One electron energy = -69.920893543461 - Coulomb energy = 30.484814389454 - Exchange-Corr. energy = -5.829927482920 - Nuclear repulsion energy = 15.557019282301 + Total DFT energy = -29.708942513355 + One electron energy = -69.835896044892 + Coulomb energy = 30.446860758513 + Exchange-Corr. energy = -5.829934016012 + Nuclear repulsion energy = 15.510026789036 - Numeric. integr. density = 14.999998756559 + Numeric. integr. density = 15.000000711440 - Total iterative time = 17.4s + Total iterative time = 0.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781737D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781805D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587467 5 Li s 61 0.434849 5 Li s + 118 0.587446 7 Li s 119 0.434936 7 Li s + 123 0.087287 7 Li s 131 -0.061606 7 Li s + 33 0.051415 2 H s 141 -0.043921 7 Li dxx + 146 -0.038932 7 Li dzz 144 -0.036491 7 Li dyy + 98 -0.027999 6 Li s 32 0.026250 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781439D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781652D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587467 7 Li s 119 0.434891 7 Li s + 60 0.587445 5 Li s 61 0.434950 5 Li s + 65 0.087196 5 Li s 73 -0.061880 5 Li s + 53 0.051237 4 H s 88 -0.043949 5 Li dzz + 83 -0.038815 5 Li dxx 86 -0.036460 5 Li dyy + 98 -0.027543 6 Li s 52 0.026215 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772220D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772268D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434263 6 Li s + 89 0.587490 6 Li s 90 0.434227 6 Li s + 94 0.074437 6 Li s 33 0.046047 2 H s + 53 0.046088 4 H s 112 -0.045041 6 Li dxx + 117 -0.045011 6 Li dzz 115 -0.037093 6 Li dyy + 102 -0.033445 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751890D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751882D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588286 1 Li s 2 0.429676 1 Li s + 1 0.588283 1 Li s 2 0.429698 1 Li s + 6 0.117921 1 Li s 24 -0.054031 1 Li dxx + 29 -0.054038 1 Li dzz 27 -0.045349 1 Li dyy + 14 -0.036047 1 Li s 98 -0.026292 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.416443D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366051D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246400 3 H s 148 0.247064 8 H s - 102 0.213332 6 Li s 42 0.199658 3 H s - 40 0.182364 3 H s 147 0.181749 8 H s - 149 0.179055 8 H s + 41 0.247046 3 H s 148 0.247489 8 H s + 42 0.192737 3 H s 40 0.182213 3 H s + 147 0.181873 8 H s 149 0.182564 8 H s + 102 0.146302 6 Li s 73 -0.068918 5 Li s + 131 -0.067473 7 Li s 98 0.055493 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918889D-01 - MO Center= -9.2D-02, -1.3D+00, -1.5D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919052D-01 + MO Center= -6.5D-02, -1.4D+00, -7.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.315776 4 H s 32 0.309559 2 H s - 94 0.234213 6 Li s 6 0.189094 1 Li s - 51 0.168143 4 H s 31 0.164064 2 H s + 32 0.311868 2 H s 52 0.312023 4 H s + 94 0.231992 6 Li s 6 0.189728 1 Li s + 31 0.166260 2 H s 51 0.166225 4 H s + 102 -0.120709 6 Li s 30 0.114114 2 H s + 50 0.114092 4 H s 65 0.094909 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.651634D-01 - MO Center= -1.5D-01, -1.3D+00, -1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652520D-01 + MO Center= -7.9D-02, -1.4D+00, -8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.331360 2 H s 52 -0.324377 4 H s - 31 0.187698 2 H s 51 -0.184335 4 H s - 73 0.156433 5 Li s 131 -0.156525 7 Li s + 32 0.326562 2 H s 52 -0.326721 4 H s + 31 0.186136 2 H s 51 -0.186183 4 H s + 73 0.160230 5 Li s 131 -0.159766 7 Li s + 65 -0.145361 5 Li s 123 0.145591 7 Li s + 30 0.122325 2 H s 50 -0.122351 4 H s - Vector 8 Occ=1.000000D+00 E=-1.612052D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.613363D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.282627 6 Li s 10 0.259243 1 Li s - 65 0.230450 5 Li s 123 0.229806 7 Li s - 6 0.227678 1 Li s 69 0.218552 5 Li s - 127 0.215283 7 Li s 98 -0.163899 6 Li s + 102 -0.279393 6 Li s 10 0.254428 1 Li s + 65 0.230107 5 Li s 123 0.230831 7 Li s + 6 0.226785 1 Li s 69 0.216959 5 Li s + 127 0.217425 7 Li s 98 -0.160350 6 Li s + 7 -0.156558 1 Li px 9 -0.153938 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471072D-01 - MO Center= -1.3D+00, -2.0D+00, -1.4D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471683D-01 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.321755 5 Li s 123 -0.314411 7 Li s - 73 0.298427 5 Li s 131 -0.293743 7 Li s - 69 0.224167 5 Li s 127 -0.214699 7 Li s - 68 -0.171788 5 Li pz 124 0.170047 7 Li px - 53 -0.157741 4 H s 33 0.153606 2 H s + 65 0.318081 5 Li s 123 -0.318801 7 Li s + 73 0.292071 5 Li s 131 -0.293452 7 Li s + 127 -0.220564 7 Li s 69 0.219379 5 Li s + 124 0.179161 7 Li px 68 -0.177205 5 Li pz + 53 -0.159149 4 H s 33 0.158149 2 H s - Vector 10 Occ=0.000000D+00 E=-1.322823D-01 - MO Center= 2.2D-01, -1.3D+00, 2.0D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325366D-01 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.192672 1 Li s 102 -0.543139 6 Li s - 98 -0.539590 6 Li s 73 -0.416087 5 Li s - 131 -0.416034 7 Li s 10 0.385524 1 Li s - 127 -0.386421 7 Li s 69 -0.382300 5 Li s - 6 0.264163 1 Li s 94 -0.243184 6 Li s + 14 1.205789 1 Li s 102 -0.589343 6 Li s + 98 -0.555752 6 Li s 73 -0.400425 5 Li s + 131 -0.400270 7 Li s 10 0.394594 1 Li s + 69 -0.382802 5 Li s 127 -0.382064 7 Li s + 6 0.255794 1 Li s 94 -0.223278 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.209210D-01 - MO Center= -2.8D-01, -1.8D+00, -3.1D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207192D-01 + MO Center= -3.2D-01, -1.9D+00, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.570627 6 Li s 102 0.318634 6 Li s - 33 -0.295583 2 H s 53 -0.296828 4 H s - 100 -0.256685 6 Li py 131 -0.242581 7 Li s - 73 -0.239426 5 Li s 14 0.183632 1 Li s - 43 -0.174586 3 H s 8 -0.168434 1 Li py + 98 0.520336 6 Li s 14 0.363714 1 Li s + 53 -0.301322 4 H s 73 -0.298574 5 Li s + 33 -0.296444 2 H s 131 -0.291643 7 Li s + 100 -0.261901 6 Li py 102 0.263031 6 Li s + 8 -0.159330 1 Li py 71 -0.158550 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.170134D-01 - MO Center= 3.5D-01, -7.0D-01, 3.6D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177373D-01 + MO Center= 4.8D-01, -9.9D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.371179 6 Li s 131 -0.557667 7 Li s - 73 -0.478305 5 Li s 98 0.400827 6 Li s - 94 0.304365 6 Li s 10 0.258346 1 Li s - 53 -0.246774 4 H s 33 -0.218259 2 H s - 99 0.218630 6 Li px 101 0.194631 6 Li pz + 102 1.470276 6 Li s 131 -0.544522 7 Li s + 73 -0.534273 5 Li s 98 0.447291 6 Li s + 94 0.251802 6 Li s 14 -0.232565 1 Li s + 33 -0.226684 2 H s 53 -0.222999 4 H s + 10 0.211988 1 Li s 99 0.206317 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.139492D-01 - MO Center= 1.6D-01, -1.1D+00, 1.6D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.140053D-01 + MO Center= 2.3D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.608029 5 Li s 131 -1.591755 7 Li s - 17 0.698030 1 Li pz 15 -0.680094 1 Li px - 33 0.404878 2 H s 53 -0.385640 4 H s - 70 0.338442 5 Li px 130 -0.333432 7 Li pz - 101 -0.330873 6 Li pz 99 0.311075 6 Li px + 73 1.628896 5 Li s 131 -1.624090 7 Li s + 17 0.688650 1 Li pz 15 -0.677218 1 Li px + 33 0.404317 2 H s 53 -0.405587 4 H s + 70 0.347729 5 Li px 130 -0.347407 7 Li pz + 101 -0.323252 6 Li pz 99 0.316625 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.837156D-02 - MO Center= -8.2D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.838276D-02 + MO Center= -8.0D-01, -1.5D+00, -8.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.396275 5 Li py 129 -0.397200 7 Li py - 131 -0.266923 7 Li s 73 0.244939 5 Li s - 67 0.195460 5 Li py 125 -0.195384 7 Li py - 75 0.193530 5 Li py 133 -0.193526 7 Li py + 71 0.423118 5 Li py 129 -0.424020 7 Li py + 131 -0.301869 7 Li s 73 0.297114 5 Li s + 133 -0.214232 7 Li py 75 0.212532 5 Li py + 67 0.208332 5 Li py 125 -0.208770 7 Li py + 15 -0.113756 1 Li px 17 0.112208 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.556202D-02 - MO Center= 2.9D-01, -4.9D-01, 2.6D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.645072D-02 + MO Center= 7.7D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.014285 4 H s 33 -1.000059 2 H s - 14 0.943445 1 Li s 10 -0.736666 1 Li s - 43 0.670447 3 H s 100 -0.609094 6 Li py - 150 -0.588242 8 H s 98 0.568529 6 Li s - 99 -0.513365 6 Li px 101 -0.506184 6 Li pz + 14 1.962008 1 Li s 102 -1.856705 6 Li s + 100 -0.912662 6 Li py 98 0.844680 6 Li s + 33 -0.694650 2 H s 53 -0.695099 4 H s + 104 -0.655100 6 Li py 43 0.542585 3 H s + 150 -0.501238 8 H s 10 -0.473450 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.360311D-02 - MO Center= 6.8D-01, -7.4D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396361D-02 + MO Center= 3.5D-01, -9.0D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.501410 1 Li s 98 1.216616 6 Li s - 131 -0.938003 7 Li s 100 -0.917779 6 Li py - 73 -0.898388 5 Li s 102 -0.861619 6 Li s - 104 -0.666161 6 Li py 16 0.546012 1 Li py - 10 -0.490793 1 Li s 12 0.466649 1 Li py + 14 1.743877 1 Li s 73 -1.133378 5 Li s + 131 -1.132163 7 Li s 33 0.557960 2 H s + 53 0.554753 4 H s 128 -0.481574 7 Li px + 72 -0.476546 5 Li pz 76 -0.394919 5 Li pz + 132 -0.395363 7 Li px 70 -0.331554 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.877058D-02 - MO Center= 5.6D-01, -7.6D-01, 8.5D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.840470D-02 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.597282 5 Li s 131 -2.111887 7 Li s - 33 -1.725856 2 H s 53 1.715355 4 H s - 15 -1.145442 1 Li px 14 -0.934481 1 Li s - 17 0.870603 1 Li pz 101 0.763915 6 Li pz - 103 -0.745968 6 Li px 105 0.712242 6 Li pz + 73 2.325284 5 Li s 131 -2.287303 7 Li s + 33 -1.788251 2 H s 53 1.779683 4 H s + 15 -1.097956 1 Li px 17 1.096563 1 Li pz + 101 0.737021 6 Li pz 99 -0.722851 6 Li px + 105 0.622274 6 Li pz 103 -0.615320 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.842997D-02 - MO Center= -3.2D-01, -6.6D-01, -6.2D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.668388D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.241197 1 Li s 102 -2.670217 6 Li s - 131 -2.207073 7 Li s 73 -1.515794 5 Li s - 17 1.273841 1 Li pz 15 0.996108 1 Li px - 10 -0.971202 1 Li s 43 0.713476 3 H s - 150 -0.661641 8 H s 69 -0.587959 5 Li s + 14 8.138448 1 Li s 102 -4.342768 6 Li s + 15 1.381682 1 Li px 17 1.381743 1 Li pz + 131 -1.197005 7 Li s 73 -1.154239 5 Li s + 10 -1.028346 1 Li s 69 -0.705606 5 Li s + 127 -0.701773 7 Li s 105 0.493809 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.192959D-02 - MO Center= 1.7D-01, 1.3D-01, 1.4D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.164805D-02 + MO Center= -2.9D-01, -1.0D+00, -2.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.293183 6 Li s 131 -1.721733 7 Li s - 73 -1.699768 5 Li s 98 -1.195175 6 Li s - 14 0.573511 1 Li s 132 -0.535614 7 Li px - 76 -0.528226 5 Li pz 150 0.432613 8 H s - 33 0.406328 2 H s 53 0.396126 4 H s + 102 3.738875 6 Li s 73 -1.594809 5 Li s + 131 -1.558573 7 Li s 98 -0.960629 6 Li s + 103 -0.528903 6 Li px 105 -0.514156 6 Li pz + 12 -0.498499 1 Li py 75 0.497351 5 Li py + 133 0.496765 7 Li py 14 -0.420180 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.093144D-02 - MO Center= -1.2D+00, -1.6D+00, -1.4D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.942222D-02 + MO Center= -9.5D-01, -1.6D+00, -9.0D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.852405 6 Li s 73 -2.043252 5 Li s - 131 -1.858954 7 Li s 10 -1.043848 1 Li s - 150 -0.932538 8 H s 98 0.922843 6 Li s - 69 0.904078 5 Li s 43 0.880324 3 H s - 127 0.872527 7 Li s 105 -0.778190 6 Li pz + 14 4.045980 1 Li s 131 -3.298708 7 Li s + 73 -3.226911 5 Li s 102 2.756414 6 Li s + 10 -1.123836 1 Li s 15 0.848089 1 Li px + 17 0.850719 1 Li pz 33 -0.818112 2 H s + 53 -0.816645 4 H s 132 -0.564871 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.921649D-02 - MO Center= 1.6D-01, -1.5D+00, 1.3D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.812535D-02 + MO Center= 9.9D-01, -9.5D-01, 1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.542422 1 Li s 131 -2.347044 7 Li s - 73 -2.247778 5 Li s 98 -0.926028 6 Li s - 17 0.825585 1 Li pz 15 0.799916 1 Li px - 102 0.704633 6 Li s 12 0.594880 1 Li py - 75 -0.581544 5 Li py 133 -0.579648 7 Li py + 14 3.326056 1 Li s 102 -2.996946 6 Li s + 10 -1.409230 1 Li s 98 1.291730 6 Li s + 131 -0.899850 7 Li s 150 -0.867090 8 H s + 43 0.859373 3 H s 127 0.830936 7 Li s + 69 0.813256 5 Li s 73 -0.657375 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671403D-02 - MO Center= -2.2D+00, -2.2D+00, -2.2D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675325D-02 + MO Center= -2.2D+00, -1.4D+00, -2.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.535201 5 Li s 131 -6.550169 7 Li s - 17 2.008965 1 Li pz 15 -1.984059 1 Li px - 134 1.026010 7 Li pz 74 -1.011493 5 Li px - 127 0.965213 7 Li s 69 -0.951433 5 Li s - 76 0.492923 5 Li pz 132 -0.479001 7 Li px + 73 7.161237 5 Li s 131 -7.112875 7 Li s + 17 2.175500 1 Li pz 15 -2.161591 1 Li px + 74 -1.121749 5 Li px 134 1.126364 7 Li pz + 69 -0.950611 5 Li s 127 0.927029 7 Li s + 76 0.604173 5 Li pz 132 -0.588828 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.388269D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419587D-02 + MO Center= -1.4D+00, -8.4D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.243430 1 Li py 98 -1.205794 6 Li s - 133 -0.891367 7 Li py 75 -0.882386 5 Li py - 14 -0.824346 1 Li s 53 0.788008 4 H s - 33 0.782244 2 H s 15 -0.743962 1 Li px - 17 -0.741475 1 Li pz 102 0.644478 6 Li s + 14 2.624529 1 Li s 102 -2.475703 6 Li s + 16 2.454869 1 Li py 98 -2.061481 6 Li s + 53 1.015992 4 H s 33 1.005643 2 H s + 75 -0.925852 5 Li py 133 -0.925179 7 Li py + 43 0.697651 3 H s 99 0.651961 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.177980D-02 - MO Center= -3.7D-01, -1.5D+00, -6.2D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.183512D-02 + MO Center= -4.7D-01, -1.4D+00, -4.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.564174 7 Li s 73 5.483658 5 Li s - 17 1.643615 1 Li pz 105 1.539628 6 Li pz - 15 -1.525239 1 Li px 103 -1.512152 6 Li px - 132 -1.211390 7 Li px 76 1.154126 5 Li pz - 11 1.053889 1 Li px 13 -1.043933 1 Li pz + 73 6.270813 5 Li s 131 -6.242613 7 Li s + 17 1.920082 1 Li pz 15 -1.909940 1 Li px + 105 1.528957 6 Li pz 103 -1.506175 6 Li px + 76 1.324462 5 Li pz 132 -1.314896 7 Li px + 13 -1.049992 1 Li pz 11 1.028690 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.079674D-02 - MO Center= -2.3D+00, -2.0D+00, -2.0D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-6.022496D-02 + MO Center= -2.3D+00, -1.7D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.464661 1 Li s 10 2.078174 1 Li s - 15 1.244719 1 Li px 102 -1.214608 6 Li s - 17 1.136422 1 Li pz 127 -0.903521 7 Li s - 69 -0.857466 5 Li s 73 -0.859145 5 Li s - 76 -0.829897 5 Li pz 132 -0.723001 7 Li px + 14 4.726926 1 Li s 102 -3.684390 6 Li s + 10 1.894652 1 Li s 15 1.670313 1 Li px + 17 1.676150 1 Li pz 98 0.862872 6 Li s + 69 -0.825065 5 Li s 127 -0.823360 7 Li s + 132 -0.694685 7 Li px 76 -0.672345 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.538132D-02 - MO Center= -7.2D-01, -1.7D+00, -7.4D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545456D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.999515 5 Li s 131 -1.996913 7 Li s - 75 1.042634 5 Li py 133 -1.022742 7 Li py - 15 -0.963843 1 Li px 17 0.965715 1 Li pz - 74 -0.702725 5 Li px 134 0.690706 7 Li pz - 129 0.269997 7 Li py 71 -0.266592 5 Li py + 73 3.451038 5 Li s 131 -3.320802 7 Li s + 75 1.163214 5 Li py 133 -1.118631 7 Li py + 17 1.096940 1 Li pz 15 -0.956789 1 Li px + 74 -0.673184 5 Li px 134 0.671400 7 Li pz + 76 0.627388 5 Li pz 132 -0.571622 7 Li px - Vector 27 Occ=0.000000D+00 E=-5.195013D-02 - MO Center= 3.6D-01, -1.0D+00, 1.9D-01, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-5.435726D-02 + MO Center= 1.9D+00, 6.9D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.653868 7 Li s 73 12.703099 5 Li s - 103 -3.854098 6 Li px 132 -3.618135 7 Li px - 76 3.467440 5 Li pz 105 3.369802 6 Li pz - 127 -2.447219 7 Li s 69 2.312159 5 Li s - 134 1.860550 7 Li pz 11 -1.767417 1 Li px + 102 17.476552 6 Li s 14 -13.501813 1 Li s + 103 -3.309411 6 Li px 98 3.286106 6 Li s + 105 -3.265437 6 Li pz 10 -2.405231 1 Li s + 15 -2.193573 1 Li px 17 -2.161135 1 Li pz + 150 2.110658 8 H s 43 -2.066896 3 H s - Vector 28 Occ=0.000000D+00 E=-5.174748D-02 - MO Center= 1.6D+00, 3.8D-01, 1.8D+00, r^2= 5.1D+01 + Vector 28 Occ=0.000000D+00 E=-5.165263D-02 + MO Center= 1.9D-01, -1.7D+00, 1.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.448620 5 Li s 102 -3.370734 6 Li s - 105 2.063112 6 Li pz 14 -1.642358 1 Li s - 150 -1.634091 8 H s 43 1.339877 3 H s - 98 -1.257159 6 Li s 76 1.244148 5 Li pz - 104 -1.160240 6 Li py 100 1.112374 6 Li py + 73 11.897848 5 Li s 131 -11.948034 7 Li s + 76 3.499740 5 Li pz 103 -3.486331 6 Li px + 132 -3.489033 7 Li px 105 3.471641 6 Li pz + 69 2.505069 5 Li s 127 -2.500250 7 Li s + 13 1.783632 1 Li pz 11 -1.773309 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.594325D-02 - MO Center= -1.8D+00, -6.9D-02, -1.7D+00, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.553847D-02 + MO Center= -1.8D-02, -1.8D+00, -3.0D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.667559 1 Li s 102 -36.362115 6 Li s - 15 6.386143 1 Li px 17 5.982192 1 Li pz - 103 5.657498 6 Li px 105 5.515751 6 Li pz - 16 4.279653 1 Li py 73 -3.917328 5 Li s - 131 -3.221449 7 Li s 10 2.438774 1 Li s + 14 28.791342 1 Li s 102 -23.536221 6 Li s + 98 -4.561406 6 Li s 15 4.056020 1 Li px + 17 4.053986 1 Li pz 103 3.643869 6 Li px + 105 3.586802 6 Li pz 10 2.675990 1 Li s + 104 2.622618 6 Li py 131 -2.604412 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.300654D-02 - MO Center= -1.3D+00, -1.8D+00, -1.4D+00, r^2= 6.9D+01 + Vector 30 Occ=0.000000D+00 E=-4.252529D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.007289 1 Li s 73 -12.645907 5 Li s - 131 -11.896515 7 Li s 102 -10.588601 6 Li s - 74 3.782340 5 Li px 134 3.674467 7 Li pz - 10 2.425269 1 Li s 103 1.697670 6 Li px - 105 1.663842 6 Li pz 15 1.286629 1 Li px + 14 24.909957 1 Li s 73 -11.806065 5 Li s + 131 -11.833981 7 Li s 74 3.557335 5 Li px + 134 3.574805 7 Li pz 10 1.536127 1 Li s + 102 -1.441121 6 Li s 98 1.351235 6 Li s + 72 -0.969419 5 Li pz 128 -0.958542 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.023164D-02 - MO Center= 7.3D-01, -7.2D-01, 7.1D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.006569D-02 + MO Center= 4.7D-01, -1.2D+00, 4.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.749947 1 Li s 102 -25.332210 6 Li s - 98 -5.901734 6 Li s 15 4.297865 1 Li px - 17 3.956832 1 Li pz 103 3.783494 6 Li px - 105 3.751407 6 Li pz 104 3.595808 6 Li py - 10 2.844608 1 Li s 53 2.531613 4 H s + 14 34.694187 1 Li s 73 -13.875463 5 Li s + 131 -13.826131 7 Li s 102 -7.122862 6 Li s + 15 4.619666 1 Li px 17 4.524238 1 Li pz + 76 -3.736279 5 Li pz 132 -3.711654 7 Li px + 10 2.945090 1 Li s 103 1.956250 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.981569D-02 - MO Center= 4.0D-01, -1.1D+00, 3.3D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.555183D-02 + MO Center= -9.7D-01, -1.3D+00, -8.9D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.462467 1 Li s 73 -14.092732 5 Li s - 131 -14.061328 7 Li s 102 12.296455 6 Li s - 76 -4.092141 5 Li pz 132 -4.044639 7 Li px - 10 2.106481 1 Li s 134 1.362729 7 Li pz - 15 1.302892 1 Li px 17 1.308626 1 Li pz + 102 -12.953473 6 Li s 14 11.968206 1 Li s + 16 4.394690 1 Li py 15 2.252766 1 Li px + 133 -2.147822 7 Li py 75 -2.134410 5 Li py + 131 1.935691 7 Li s 103 1.757496 6 Li px + 105 1.674763 6 Li pz 98 -1.431930 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.575058D-02 - MO Center= -7.4D-01, -1.7D+00, -7.2D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.542555D-02 + MO Center= -1.6D+00, -1.4D-01, -1.5D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.991251 1 Li s 102 -6.270369 6 Li s - 16 -3.421957 1 Li py 75 2.448387 5 Li py - 133 2.431780 7 Li py 15 2.374045 1 Li px - 17 1.632462 1 Li pz 98 -1.140795 6 Li s - 12 1.110953 1 Li py 73 -1.098723 5 Li s + 102 30.705387 6 Li s 14 -26.815413 1 Li s + 15 -6.356719 1 Li px 131 -5.806949 7 Li s + 103 -4.577354 6 Li px 105 -4.247151 6 Li pz + 98 3.249945 6 Li s 17 -3.102063 1 Li pz + 43 2.227025 3 H s 150 -2.080366 8 H s - Vector 34 Occ=0.000000D+00 E=-3.502934D-02 - MO Center= -4.5D-01, -1.5D+00, -4.2D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.464407D-02 + MO Center= -1.6D+00, -1.7D+00, -1.8D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -71.490280 7 Li s 73 70.905459 5 Li s - 17 32.675195 1 Li pz 15 -32.047379 1 Li px - 134 11.212850 7 Li pz 74 -10.964624 5 Li px - 76 7.797184 5 Li pz 132 -7.707999 7 Li px - 105 4.039794 6 Li pz 103 -3.864327 6 Li px + 73 80.825072 5 Li s 131 -80.427181 7 Li s + 17 36.769141 1 Li pz 15 -35.764067 1 Li px + 134 12.900909 7 Li pz 74 -12.756065 5 Li px + 76 9.399017 5 Li pz 132 -9.061374 7 Li px + 105 4.236787 6 Li pz 103 -3.792102 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.438614D-02 - MO Center= -3.5D-01, -1.6D+00, -3.3D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.388096D-02 + MO Center= 1.0D+00, -1.4D+00, 8.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.465122 5 Li s 131 -39.477386 7 Li s - 17 17.541678 1 Li pz 15 -17.251460 1 Li px - 134 6.922834 7 Li pz 74 -6.877838 5 Li px - 76 5.550416 5 Li pz 132 -5.447293 7 Li px - 13 2.241363 1 Li pz 33 -2.232705 2 H s + 73 5.467780 5 Li s 131 -5.453810 7 Li s + 53 2.543353 4 H s 33 -2.355116 2 H s + 17 1.883179 1 Li pz 13 1.854233 1 Li pz + 76 1.854833 5 Li pz 11 -1.812452 1 Li px + 132 -1.777173 7 Li px 15 -1.593118 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.208274D-02 - MO Center= -7.8D-01, -1.7D+00, -8.4D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.135674D-02 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.403815 1 Li s 73 -29.749402 5 Li s - 131 -28.382337 7 Li s 102 21.334851 6 Li s - 74 6.555524 5 Li px 134 6.370919 7 Li pz - 76 -6.234082 5 Li pz 132 -6.031887 7 Li px - 103 -3.395383 6 Li px 105 -3.291296 6 Li pz + 14 39.974400 1 Li s 131 -29.347561 7 Li s + 73 -29.193884 5 Li s 102 19.254160 6 Li s + 134 6.565455 7 Li pz 74 6.431736 5 Li px + 76 -6.156006 5 Li pz 132 -6.057481 7 Li px + 103 -3.349746 6 Li px 105 -3.300134 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.955794D-02 - MO Center= -3.6D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.901630D-02 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -62.180772 7 Li s 73 61.651918 5 Li s - 17 34.383949 1 Li pz 15 -34.102021 1 Li px - 134 13.680174 7 Li pz 74 -13.558683 5 Li px - 105 -4.270852 6 Li pz 76 4.113480 5 Li pz - 132 -3.961624 7 Li px 103 3.798386 6 Li px + 73 64.770864 5 Li s 131 -64.623676 7 Li s + 17 35.803356 1 Li pz 15 -35.231532 1 Li px + 74 -14.372368 5 Li px 134 14.416466 7 Li pz + 76 4.212421 5 Li pz 105 -4.094219 6 Li pz + 103 3.974555 6 Li px 132 -3.974356 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.842902D-02 - MO Center= 1.9D+00, -3.7D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.812599D-02 + MO Center= 1.7D+00, -6.6D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.136626 6 Li s 14 -14.070632 1 Li s - 98 -6.813798 6 Li s 33 5.818810 2 H s - 53 5.845431 4 H s 73 -5.504676 5 Li s - 103 -4.734062 6 Li px 105 -4.411506 6 Li pz - 104 -2.897085 6 Li py 17 -2.719803 1 Li pz + 102 -28.108286 6 Li s 14 27.387158 1 Li s + 103 5.771785 6 Li px 98 5.719232 6 Li s + 33 -5.607905 2 H s 53 -5.618558 4 H s + 105 5.624781 6 Li pz 17 3.569922 1 Li pz + 15 3.033894 1 Li px 69 2.292930 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.669406D-02 - MO Center= -5.8D-02, -1.5D+00, -9.3D-03, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.531036D-02 + MO Center= 2.3D-01, -1.1D+00, 2.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.346422 1 Li s 102 -11.219726 6 Li s - 131 -11.245520 7 Li s 73 -8.077215 5 Li s - 10 -7.134813 1 Li s 17 4.310857 1 Li pz - 15 2.659932 1 Li px 134 2.564537 7 Li pz - 98 2.546003 6 Li s 103 2.435164 6 Li px + 14 26.652704 1 Li s 73 -10.662463 5 Li s + 131 -10.083286 7 Li s 10 -7.082769 1 Li s + 102 -5.306083 6 Li s 98 3.300961 6 Li s + 15 2.964873 1 Li px 17 2.626490 1 Li pz + 76 -2.612451 5 Li pz 132 -2.526673 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.627198D-02 - MO Center= -7.3D-01, -1.6D+00, -6.8D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.584171D-02 + MO Center= -6.5D-01, -1.5D+00, -6.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.199425 7 Li s 69 7.153644 5 Li s - 13 4.762707 1 Li pz 11 -4.679131 1 Li px - 130 3.106680 7 Li pz 70 -3.049598 5 Li px - 72 2.593560 5 Li pz 128 -2.559502 7 Li px - 15 -2.352086 1 Li px 17 2.351856 1 Li pz + 69 7.144504 5 Li s 127 -7.121790 7 Li s + 13 4.737582 1 Li pz 11 -4.675901 1 Li px + 130 3.090371 7 Li pz 70 -3.059095 5 Li px + 72 2.573196 5 Li pz 128 -2.521353 7 Li px + 76 -1.805780 5 Li pz 132 1.758913 7 Li px - Vector 41 Occ=0.000000D+00 E=-7.818818D-03 - MO Center= 3.9D-03, -7.8D-01, -9.3D-03, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.835665D-03 + MO Center= 4.0D-01, 7.0D-02, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.817137 1 Li s 73 -10.168828 5 Li s - 131 -10.096867 7 Li s 102 8.969935 6 Li s - 98 4.607812 6 Li s 10 -3.319628 1 Li s - 33 -2.559413 2 H s 53 -2.565733 4 H s - 76 -2.463057 5 Li pz 132 -2.414245 7 Li px + 102 11.997286 6 Li s 73 -11.665566 5 Li s + 131 -11.277466 7 Li s 14 11.023554 1 Li s + 98 3.873046 6 Li s 10 -3.521886 1 Li s + 76 -2.701232 5 Li pz 132 -2.635613 7 Li px + 103 -2.535452 6 Li px 105 -2.483319 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.023353D-03 - MO Center= -6.5D-02, -7.8D-01, -1.1D-01, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.739945D-03 + MO Center= 7.2D-02, -8.6D-01, 7.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.640742 6 Li s 14 -2.130695 1 Li s - 73 -1.174452 5 Li s 100 -0.999980 6 Li py - 131 -0.957657 7 Li s 103 -0.879027 6 Li px - 105 -0.855560 6 Li pz 150 -0.810458 8 H s - 96 0.791285 6 Li py 12 -0.735481 1 Li py + 102 9.038093 6 Li s 14 -6.237709 1 Li s + 103 -1.547269 6 Li px 105 -1.515250 6 Li pz + 73 -1.225284 5 Li s 131 -1.067791 7 Li s + 17 -1.030123 1 Li pz 150 -1.031206 8 H s + 100 -1.001897 6 Li py 15 -0.974144 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.850974D-03 - MO Center= -6.6D-01, -1.4D+00, -6.5D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.037298D-03 + MO Center= 9.1D-02, -5.6D-02, 8.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.146792 6 Li s 14 -9.092397 1 Li s - 98 -7.684507 6 Li s 53 3.124733 4 H s - 33 3.064032 2 H s 73 -2.707054 5 Li s - 131 -2.634141 7 Li s 103 -2.454494 6 Li px - 105 -2.395252 6 Li pz 72 1.640930 5 Li pz + 102 15.171411 6 Li s 14 -6.228680 1 Li s + 98 5.001190 6 Li s 73 -4.011619 5 Li s + 131 -3.779841 7 Li s 69 -3.104872 5 Li s + 127 -3.096983 7 Li s 103 -2.665178 6 Li px + 105 -2.617583 6 Li pz 99 -2.350865 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.446492D-02 - MO Center= 1.8D-01, -2.7D-01, 9.4D-02, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.517956D-03 + MO Center= 1.4D-01, -9.0D-01, 1.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.813727 1 Li s 102 -27.667995 6 Li s - 73 -7.673506 5 Li s 15 6.979361 1 Li px - 105 5.311074 6 Li pz 103 4.519614 6 Li px - 17 3.230452 1 Li pz 10 -2.737675 1 Li s - 16 2.654263 1 Li py 131 -2.461084 7 Li s + 102 24.907100 6 Li s 14 -10.368496 1 Li s + 73 -6.046065 5 Li s 98 -6.039929 6 Li s + 131 -5.951317 7 Li s 103 -4.166819 6 Li px + 105 -4.119158 6 Li pz 33 3.292706 2 H s + 53 3.231234 4 H s 76 -2.217188 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.503019D-02 - MO Center= -8.2D-01, -1.9D+00, -8.6D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.522259D-02 + MO Center= -9.0D-01, -1.7D+00, -9.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.118538 7 Li s 73 20.532507 5 Li s - 17 15.067056 1 Li pz 15 -13.626176 1 Li px - 134 4.907615 7 Li pz 74 -4.843520 5 Li px - 14 4.241861 1 Li s 103 3.950473 6 Li px - 102 -3.827628 6 Li s 13 -2.716555 1 Li pz + 131 -21.426303 7 Li s 73 20.964987 5 Li s + 17 14.818951 1 Li pz 15 -14.359206 1 Li px + 134 5.104624 7 Li pz 74 -5.041132 5 Li px + 103 3.385309 6 Li px 105 -3.299044 6 Li pz + 13 -2.677392 1 Li pz 11 2.546495 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.617182D-02 - MO Center= -1.9D-01, -1.2D+00, -1.2D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.547231D-02 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.153400 7 Li s 14 -5.958484 1 Li s - 102 -5.185596 6 Li s 73 3.536463 5 Li s - 98 -1.999891 6 Li s 10 1.942260 1 Li s - 17 -1.646562 1 Li pz 71 -1.431501 5 Li py - 132 1.401363 7 Li px 75 1.322354 5 Li py + 14 37.999011 1 Li s 102 -13.005049 6 Li s + 73 -12.926630 5 Li s 131 -12.076457 7 Li s + 10 -5.134252 1 Li s 15 5.127051 1 Li px + 17 4.466575 1 Li pz 98 3.657969 6 Li s + 76 -3.051641 5 Li pz 132 -3.018923 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.647831D-02 - MO Center= -5.6D-01, 4.9D-01, 5.6D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.636779D-02 + MO Center= -7.9D-01, -1.3D+00, -7.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.290508 6 Li s 73 -13.793183 5 Li s - 131 -13.004337 7 Li s 14 10.831005 1 Li s - 98 5.216172 6 Li s 10 -4.782971 1 Li s - 76 -3.007070 5 Li pz 132 -2.714325 7 Li px - 103 -2.559060 6 Li px 99 -2.539492 6 Li px + 73 2.064000 5 Li s 129 -1.494288 7 Li py + 71 1.481196 5 Li py 131 -1.477448 7 Li s + 15 -1.322944 1 Li px 17 1.121465 1 Li pz + 125 0.975336 7 Li py 67 -0.966989 5 Li py + 133 0.958594 7 Li py 75 -0.942779 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.579538D-02 - MO Center= -5.1D-01, -1.3D+00, -4.8D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.585433D-02 + MO Center= -3.8D-01, -7.4D-02, -3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.399706 6 Li s 14 -15.329994 1 Li s - 73 -7.930712 5 Li s 131 -7.826681 7 Li s - 98 -7.718494 6 Li s 10 6.976457 1 Li s - 103 -4.347798 6 Li px 105 -4.290916 6 Li pz - 15 -3.243208 1 Li px 17 -3.238577 1 Li pz + 102 24.004646 6 Li s 14 -12.336579 1 Li s + 131 -6.172420 7 Li s 73 -5.922671 5 Li s + 98 -5.672064 6 Li s 10 5.068577 1 Li s + 103 -3.783082 6 Li px 105 -3.759250 6 Li pz + 15 -2.860959 1 Li px 17 -2.675509 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.765338D-02 - MO Center= 4.6D-02, -1.3D+00, 3.9D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.627742D-02 + MO Center= -1.9D-02, -2.7D+00, -4.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.062918 6 Li s 131 -5.994523 7 Li s - 73 -5.681174 5 Li s 14 -2.805933 1 Li s - 105 -2.060881 6 Li pz 103 -2.005759 6 Li px - 104 -1.914291 6 Li py 76 -1.583875 5 Li pz - 132 -1.570148 7 Li px 100 1.450835 6 Li py + 102 25.322870 6 Li s 14 -11.318997 1 Li s + 73 -7.261971 5 Li s 131 -6.971140 7 Li s + 98 -4.666756 6 Li s 10 4.079370 1 Li s + 103 -3.900268 6 Li px 105 -3.785221 6 Li pz + 17 -2.714975 1 Li pz 15 -2.585192 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.809840D-02 - MO Center= -5.6D-01, -1.6D+00, -6.2D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.797673D-02 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.184528 5 Li s 131 -12.562673 7 Li s - 17 7.171925 1 Li pz 15 -6.910694 1 Li px - 74 -3.474453 5 Li px 134 3.398545 7 Li pz - 13 -2.355606 1 Li pz 11 2.287734 1 Li px - 69 -2.191663 5 Li s 127 2.165050 7 Li s + 131 -13.461790 7 Li s 73 13.327927 5 Li s + 17 7.375746 1 Li pz 15 -7.287406 1 Li px + 134 3.650294 7 Li pz 74 -3.624672 5 Li px + 13 -2.409050 1 Li pz 11 2.374160 1 Li px + 69 -2.245326 5 Li s 127 2.251656 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.825947D-02 - MO Center= -6.5D-01, -1.6D+00, -6.2D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.829009D-02 + MO Center= -6.2D-01, -1.5D+00, -6.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.610101 5 Li s 131 -37.795732 7 Li s - 17 15.733474 1 Li pz 15 -15.458671 1 Li px - 69 -9.703577 5 Li s 127 9.740746 7 Li s - 134 6.135901 7 Li pz 74 -6.027978 5 Li px - 13 -5.117323 1 Li pz 11 5.021878 1 Li px + 73 38.090212 5 Li s 131 -37.998388 7 Li s + 17 15.918262 1 Li pz 15 -15.656876 1 Li px + 69 -9.763305 5 Li s 127 9.754314 7 Li s + 134 6.208200 7 Li pz 74 -6.131851 5 Li px + 13 -5.145789 1 Li pz 11 5.072350 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.317742D-02 - MO Center= -1.5D+00, -2.3D+00, -1.5D+00, r^2= 3.5D+01 + Vector 52 Occ=0.000000D+00 E= 4.328479D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.210134 1 Li s 131 -16.615564 7 Li s - 73 -16.462701 5 Li s 10 -5.707463 1 Li s - 98 -4.081621 6 Li s 134 3.858929 7 Li pz - 69 3.765681 5 Li s 74 3.784487 5 Li px - 127 3.729149 7 Li s 76 -2.802570 5 Li pz + 14 30.797035 1 Li s 73 -17.964447 5 Li s + 131 -17.789798 7 Li s 10 -5.891113 1 Li s + 102 5.161925 6 Li s 74 4.074986 5 Li px + 134 4.094923 7 Li pz 98 -3.981033 6 Li s + 69 3.614411 5 Li s 127 3.603076 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.405340D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.443545D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.096759 1 Li s 73 -2.752657 5 Li s - 131 -2.652012 7 Li s 12 -2.426961 1 Li py - 16 2.159079 1 Li py 8 1.342097 1 Li py - 102 1.297708 6 Li s 98 -1.034578 6 Li s - 75 -0.915302 5 Li py 133 -0.919112 7 Li py + 12 2.715809 1 Li py 16 -2.223319 1 Li py + 8 -1.486349 1 Li py 102 -1.491282 6 Li s + 75 0.997923 5 Li py 133 0.995483 7 Li py + 71 -0.881187 5 Li py 129 -0.877609 7 Li py + 100 -0.855552 6 Li py 131 0.615764 7 Li s - Vector 54 Occ=0.000000D+00 E= 5.526156D-02 - MO Center= -2.9D-01, -1.5D+00, -3.3D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.535374D-02 + MO Center= -3.0D-01, -1.5D+00, -2.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.413063 7 Li s 73 17.251790 5 Li s - 53 -9.753237 4 H s 33 9.436932 2 H s - 17 9.235996 1 Li pz 15 -9.104784 1 Li px - 134 2.739136 7 Li pz 74 -2.690323 5 Li px - 69 2.005569 5 Li s 13 -1.971037 1 Li pz + 73 17.830344 5 Li s 131 -17.732863 7 Li s + 33 9.659948 2 H s 53 -9.529862 4 H s + 17 9.440285 1 Li pz 15 -9.290885 1 Li px + 74 -2.837749 5 Li px 134 2.838239 7 Li pz + 13 -2.025116 1 Li pz 11 1.989594 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.847366D-02 - MO Center= -2.9D-01, -1.3D+00, -2.8D-01, r^2= 1.3D+01 + Vector 55 Occ=0.000000D+00 E= 5.812699D-02 + MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.585194 5 Li s 131 -1.351225 7 Li s - 33 1.126713 2 H s 15 -0.793995 1 Li px - 17 0.770951 1 Li pz 87 -0.659977 5 Li dyz - 142 0.653284 7 Li dxy 113 -0.584606 6 Li dxy - 116 0.587288 6 Li dyz 53 -0.397184 4 H s + 131 1.622665 7 Li s 53 1.359977 4 H s + 73 -0.849296 5 Li s 14 -0.797162 1 Li s + 142 -0.777003 7 Li dxy 87 0.771551 5 Li dyz + 98 -0.693684 6 Li s 17 -0.673424 1 Li pz + 116 -0.628527 6 Li dyz 15 0.612736 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.367577D-02 - MO Center= 2.3D-01, -5.4D-01, 1.8D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.416389D-02 + MO Center= 1.9D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.741133 2 H s 53 9.648942 4 H s - 98 -9.094030 6 Li s 14 -7.250229 1 Li s - 10 6.771716 1 Li s 73 5.500690 5 Li s - 69 -5.023649 5 Li s 131 5.040545 7 Li s - 127 -4.829194 7 Li s 102 -2.853659 6 Li s + 14 9.996617 1 Li s 33 -9.712715 2 H s + 53 -9.659720 4 H s 98 9.188937 6 Li s + 10 -7.070183 1 Li s 127 5.261777 7 Li s + 69 5.196556 5 Li s 73 -3.951035 5 Li s + 131 -3.968879 7 Li s 102 -2.759577 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.407883D-02 - MO Center= -2.1D-01, 1.9D-01, -4.7D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.499913D-02 + MO Center= -9.3D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.748516 1 Li s 33 -3.674373 2 H s - 53 -3.520471 4 H s 14 -2.778916 1 Li s - 11 2.631578 1 Li px 73 2.614073 5 Li s - 150 2.158343 8 H s 43 -2.061800 3 H s - 98 -1.968675 6 Li s 127 1.623765 7 Li s + 69 7.225959 5 Li s 127 -7.065783 7 Li s + 131 6.862991 7 Li s 73 -6.793819 5 Li s + 13 5.100024 1 Li pz 11 -4.927994 1 Li px + 17 -2.845275 1 Li pz 15 2.807713 1 Li px + 70 -2.763000 5 Li px 130 2.774826 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.484357D-02 - MO Center= -1.1D+00, -1.7D+00, -7.3D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.685367D-02 + MO Center= -7.9D-01, -1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.175327 7 Li s 69 7.000572 5 Li s - 127 -7.007590 7 Li s 73 -6.416538 5 Li s - 13 5.251115 1 Li pz 11 -4.590704 1 Li px - 17 -2.928302 1 Li pz 130 2.776516 7 Li pz - 15 2.723630 1 Li px 70 -2.599737 5 Li px + 53 8.537423 4 H s 33 8.428641 2 H s + 102 8.368322 6 Li s 10 -5.778963 1 Li s + 73 -3.371852 5 Li s 131 -3.019139 7 Li s + 11 -2.410035 1 Li px 127 -2.414994 7 Li s + 69 -2.234774 5 Li s 13 -2.219538 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.938940D-02 - MO Center= 2.5D-01, 6.9D-01, 2.6D-01, r^2= 2.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.182645D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.520139 6 Li s 53 8.352995 4 H s - 33 8.048414 2 H s 98 -4.352039 6 Li s - 73 -3.219324 5 Li s 131 -3.114958 7 Li s - 69 -2.681229 5 Li s 43 -2.515431 3 H s - 127 -2.424334 7 Li s 10 -2.269948 1 Li s + 102 6.508704 6 Li s 14 -4.332317 1 Li s + 150 -3.288576 8 H s 43 3.048726 3 H s + 33 -2.940987 2 H s 98 2.765543 6 Li s + 149 2.198015 8 H s 42 -2.135643 3 H s + 53 -2.097897 4 H s 131 -1.124507 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.011982D-02 - MO Center= -2.5D-01, -1.4D+00, -2.8D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.053871D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.133414 2 H s 53 -11.151764 4 H s - 127 -9.384747 7 Li s 69 9.309842 5 Li s - 13 4.563983 1 Li pz 11 -4.517862 1 Li px - 97 -2.510231 6 Li pz 95 2.457223 6 Li px - 130 2.252585 7 Li pz 70 -2.215253 5 Li px + 53 -11.051248 4 H s 33 10.963005 2 H s + 69 9.316411 5 Li s 127 -9.263171 7 Li s + 11 -4.543912 1 Li px 13 4.522081 1 Li pz + 97 -2.460846 6 Li pz 95 2.436707 6 Li px + 130 2.224538 7 Li pz 70 -2.210410 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.899227D-02 - MO Center= -5.8D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.900900D-02 + MO Center= -6.3D-01, -1.5D+00, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.700494 5 Li dxy 145 -0.685958 7 Li dyz - 28 0.501149 1 Li dyz 25 -0.477936 1 Li dxy - 116 -0.363341 6 Li dyz 113 0.336278 6 Li dxy - 125 -0.305488 7 Li py 67 0.303712 5 Li py - 129 0.262939 7 Li py 85 -0.259895 5 Li dxz + 145 -0.850112 7 Li dyz 84 0.839899 5 Li dxy + 25 -0.530068 1 Li dxy 28 0.514910 1 Li dyz + 113 0.381847 6 Li dxy 116 -0.356926 6 Li dyz + 67 0.337924 5 Li py 125 -0.335179 7 Li py + 71 -0.282606 5 Li py 129 0.279928 7 Li py - Vector 62 Occ=0.000000D+00 E= 1.006972D-01 - MO Center= 4.7D-02, -1.4D-01, 7.9D-02, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.990389D-02 + MO Center= 1.8D-01, 4.1D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.575406 6 Li s 150 -2.097731 8 H s - 43 1.696226 3 H s 73 -1.454842 5 Li s - 98 1.330975 6 Li s 131 -1.323122 7 Li s - 10 -1.244475 1 Li s 149 1.220131 8 H s - 42 -1.017002 3 H s 12 -0.690379 1 Li py + 102 6.469628 6 Li s 14 -5.227620 1 Li s + 150 -2.730523 8 H s 43 2.687317 3 H s + 149 1.466216 8 H s 42 -1.456856 3 H s + 10 -1.440183 1 Li s 98 1.282120 6 Li s + 103 -0.925747 6 Li px 105 -0.908447 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.251267D-01 - MO Center= -1.2D-01, -1.2D+00, -1.5D-04, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237882D-01 + MO Center= -1.3D-02, -1.4D+00, -1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.142967 2 H s 53 5.624247 4 H s - 10 -2.477252 1 Li s 94 -2.440718 6 Li s - 102 -2.301986 6 Li s 98 -2.133792 6 Li s - 95 1.714167 6 Li px 124 -1.631709 7 Li px - 97 1.555731 6 Li pz 68 -1.530314 5 Li pz + 33 5.798536 2 H s 53 5.768378 4 H s + 10 -2.663597 1 Li s 94 -2.447269 6 Li s + 98 -1.804949 6 Li s 95 1.785958 6 Li px + 97 1.749367 6 Li pz 68 -1.629774 5 Li pz + 124 -1.627377 7 Li px 65 -1.212241 5 Li s - Vector 64 Occ=0.000000D+00 E= 1.291562D-01 - MO Center= -3.1D-01, -1.4D+00, -4.2D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.287661D-01 + MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.842057 4 H s 33 -6.165567 2 H s - 97 1.538687 6 Li pz 11 -1.399762 1 Li px - 95 -1.356707 6 Li px 65 -1.333620 5 Li s - 13 1.313549 1 Li pz 68 -1.279095 5 Li pz - 123 1.192704 7 Li s 52 1.131430 4 H s + 53 -6.551376 4 H s 33 6.500234 2 H s + 97 -1.473890 6 Li pz 95 1.435363 6 Li px + 13 -1.368776 1 Li pz 11 1.348872 1 Li px + 65 1.275650 5 Li s 123 -1.265564 7 Li s + 68 1.250026 5 Li pz 124 -1.232212 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.421097D-01 - MO Center= -6.8D-01, -1.6D+00, -7.0D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.425197D-01 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.731818 1 Li s 33 3.119456 2 H s - 53 2.973275 4 H s 10 -2.024514 1 Li s - 102 -1.775375 6 Li s 98 -1.061167 6 Li s - 73 -0.897757 5 Li s 131 -0.859269 7 Li s - 11 -0.732618 1 Li px 94 -0.707254 6 Li s + 14 3.101435 1 Li s 33 2.983295 2 H s + 53 2.985150 4 H s 10 -2.032440 1 Li s + 102 -1.925937 6 Li s 98 -0.932834 6 Li s + 11 -0.783557 1 Li px 13 -0.773076 1 Li pz + 94 -0.744847 6 Li s 15 0.598809 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.526072D-01 - MO Center= -6.9D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.521291D-01 + MO Center= -6.4D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.502176 6 Li s 73 -1.262099 5 Li s - 131 -1.200370 7 Li s 14 -0.896042 1 Li s - 84 -0.867028 5 Li dxy 145 -0.870694 7 Li dyz - 103 -0.547522 6 Li px 105 -0.541794 6 Li pz - 98 0.417287 6 Li s 144 -0.382791 7 Li dyy + 102 2.393553 6 Li s 84 -1.077659 5 Li dxy + 145 -1.071681 7 Li dyz 73 -1.019167 5 Li s + 131 -0.989188 7 Li s 25 0.489380 1 Li dxy + 28 0.479765 1 Li dyz 142 -0.416809 7 Li dxy + 103 -0.410852 6 Li px 105 -0.405027 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.775365D-01 - MO Center= -4.2D-01, -1.4D+00, -3.8D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769562D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.823780 6 Li s 73 -1.029351 5 Li s - 131 -0.977271 7 Li s 87 -0.930653 5 Li dyz - 142 -0.935251 7 Li dxy 145 0.717808 7 Li dyz - 84 0.707760 5 Li dxy 14 -0.686739 1 Li s - 113 -0.465113 6 Li dxy 116 -0.434980 6 Li dyz + 102 2.223764 6 Li s 73 -1.142095 5 Li s + 131 -1.138531 7 Li s 87 -1.019690 5 Li dyz + 142 -1.007077 7 Li dxy 145 0.741805 7 Li dyz + 84 0.725150 5 Li dxy 113 -0.573911 6 Li dxy + 116 -0.565556 6 Li dyz 71 -0.445483 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.872506D-01 - MO Center= 2.1D-01, -1.1D+00, 1.7D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.863093D-01 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.048928 6 Li dyz 113 1.016281 6 Li dxy - 87 -0.690692 5 Li dyz 142 0.669875 7 Li dxy - 85 0.307287 5 Li dxz 143 -0.301697 7 Li dxz - 86 -0.297888 5 Li dyy 144 0.295411 7 Li dyy - 117 0.286196 6 Li dzz 112 -0.280819 6 Li dxx + 116 -1.108344 6 Li dyz 113 1.088146 6 Li dxy + 142 0.846986 7 Li dxy 87 -0.842309 5 Li dyz + 84 -0.384336 5 Li dxy 145 0.369528 7 Li dyz + 28 0.261199 1 Li dyz 25 -0.257246 1 Li dxy + 71 -0.158052 5 Li py 129 0.158625 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.001596D-01 - MO Center= -2.0D-01, -1.3D+00, -2.4D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005591D-01 + MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.282365 5 Li s 127 2.238591 7 Li s - 53 -1.955029 4 H s 33 -1.892712 2 H s - 94 1.593072 6 Li s 14 -1.146098 1 Li s - 85 -1.080241 5 Li dxz 143 -1.055818 7 Li dxz - 10 -0.991623 1 Li s 52 -0.958847 4 H s + 69 2.202289 5 Li s 127 2.207947 7 Li s + 14 -1.966146 1 Li s 33 -1.515492 2 H s + 53 -1.517099 4 H s 94 1.414731 6 Li s + 85 -1.095627 5 Li dxz 143 -1.095480 7 Li dxz + 95 -0.949802 6 Li px 114 -0.951902 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.139240D-01 - MO Center= -2.2D-01, -1.3D+00, -2.8D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.123049D-01 + MO Center= -4.2D-03, -1.3D+00, -4.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.711480 4 H s 33 12.398740 2 H s - 98 -11.115091 6 Li s 14 -4.974550 1 Li s - 94 -3.885637 6 Li s 6 -3.043399 1 Li s - 102 2.916157 6 Li s 65 -2.647283 5 Li s - 123 -2.571094 7 Li s 69 -2.473139 5 Li s + 33 12.204690 2 H s 53 12.191898 4 H s + 98 -11.338892 6 Li s 102 4.326921 6 Li s + 94 -4.102768 6 Li s 14 -3.489150 1 Li s + 6 -2.854370 1 Li s 65 -2.590447 5 Li s + 123 -2.593606 7 Li s 68 -2.414983 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.239468D-01 - MO Center= 3.3D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224712D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.219236 1 Li s 98 -4.722314 6 Li s - 73 -2.543443 5 Li s 131 -2.263643 7 Li s - 53 1.869644 4 H s 33 1.674760 2 H s - 52 1.578093 4 H s 32 1.414364 2 H s - 127 1.319728 7 Li s 69 1.219786 5 Li s + 14 5.632587 1 Li s 131 -2.108406 7 Li s + 73 -2.037453 5 Li s 69 1.979106 5 Li s + 127 1.963871 7 Li s 98 -1.675143 6 Li s + 102 -1.561848 6 Li s 33 -1.540559 2 H s + 53 -1.537877 4 H s 10 -1.334113 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.307946D-01 - MO Center= -6.6D-01, -1.6D+00, -6.2D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.309724D-01 + MO Center= -6.1D-01, -1.5D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.292699 7 Li s 73 9.109911 5 Li s - 17 5.645538 1 Li pz 15 -5.520193 1 Li px - 134 1.835259 7 Li pz 74 -1.806597 5 Li px - 69 1.411974 5 Li s 127 -1.380100 7 Li s - 32 1.274030 2 H s 52 -1.177396 4 H s + 73 9.386643 5 Li s 131 -9.323726 7 Li s + 17 5.729009 1 Li pz 15 -5.643872 1 Li px + 74 -1.900694 5 Li px 134 1.899580 7 Li pz + 127 -1.479686 7 Li s 69 1.457829 5 Li s + 52 -1.288636 4 H s 32 1.278368 2 H s - Vector 73 Occ=0.000000D+00 E= 2.413346D-01 - MO Center= -5.3D-01, -1.5D+00, -5.8D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.415576D-01 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.296281 2 H s 53 -5.127880 4 H s - 69 2.426995 5 Li s 127 -2.432991 7 Li s - 52 -1.534861 4 H s 32 1.521381 2 H s - 95 1.185718 6 Li px 97 -1.161206 6 Li pz - 72 1.127134 5 Li pz 124 -1.121978 7 Li px + 33 5.110573 2 H s 53 -5.128345 4 H s + 69 2.357943 5 Li s 127 -2.352321 7 Li s + 32 1.427654 2 H s 52 -1.422512 4 H s + 72 1.142675 5 Li pz 97 -1.142369 6 Li pz + 128 -1.143910 7 Li px 88 1.130225 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657582D-01 - MO Center= -1.5D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637562D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.472259 6 Li s 14 -1.285595 1 Li s - 113 -1.148592 6 Li dxy 116 -1.119032 6 Li dyz - 28 -1.037585 1 Li dyz 25 -1.025484 1 Li dxy - 26 0.803420 1 Li dxz 27 -0.784645 1 Li dyy - 115 -0.706479 6 Li dyy 96 0.630415 6 Li py + 102 2.024576 6 Li s 25 -1.507415 1 Li dxy + 28 -1.479856 1 Li dyz 113 -1.407307 6 Li dxy + 116 -1.396389 6 Li dyz 73 -0.794854 5 Li s + 8 -0.744865 1 Li py 131 -0.735343 7 Li s + 96 0.572262 6 Li py 14 -0.429490 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.761796D-01 - MO Center= -9.6D-01, -1.7D+00, -9.6D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.764112D-01 + MO Center= -9.7D-01, -1.5D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.491711 1 Li dyz 25 1.477063 1 Li dxy - 145 -1.021692 7 Li dyz 84 1.008382 5 Li dxy - 87 -0.698322 5 Li dyz 142 0.680189 7 Li dxy - 24 -0.351634 1 Li dxx 29 0.344479 1 Li dzz - 53 -0.332844 4 H s 33 0.325827 2 H s + 28 -1.556091 1 Li dyz 25 1.536515 1 Li dxy + 145 -1.134373 7 Li dyz 84 1.124083 5 Li dxy + 87 -0.741457 5 Li dyz 142 0.724130 7 Li dxy + 33 -0.324269 2 H s 53 0.289298 4 H s + 32 -0.246713 2 H s 67 -0.206731 5 Li py - Vector 76 Occ=0.000000D+00 E= 2.786099D-01 - MO Center= -6.0D-01, -1.6D+00, -6.6D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.787754D-01 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.574626 4 H s 33 8.381405 2 H s - 52 -5.368537 4 H s 32 5.180436 2 H s - 97 -3.008071 6 Li pz 95 2.991776 6 Li px - 73 2.519311 5 Li s 68 2.503216 5 Li pz - 131 -2.455104 7 Li s 124 -2.415086 7 Li px + 53 -8.494087 4 H s 33 8.445528 2 H s + 52 -5.285641 4 H s 32 5.224827 2 H s + 97 -3.050446 6 Li pz 95 2.937795 6 Li px + 68 2.555176 5 Li pz 124 -2.523058 7 Li px + 131 -2.487130 7 Li s 73 2.423831 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.881135D-01 - MO Center= -4.0D-01, -1.4D+00, -3.8D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871320D-01 + MO Center= -5.7D-02, -1.3D+00, -6.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.811566 2 H s 53 5.766471 4 H s - 32 4.887852 2 H s 52 4.902607 4 H s - 10 -4.674507 1 Li s 94 -4.432539 6 Li s - 65 -2.974327 5 Li s 123 -2.892617 7 Li s - 68 -2.796626 5 Li pz 124 -2.751780 7 Li px + 33 5.158182 2 H s 53 5.078840 4 H s + 94 -5.015897 6 Li s 32 4.724780 2 H s + 52 4.682144 4 H s 10 -3.772118 1 Li s + 95 3.113190 6 Li px 97 3.038907 6 Li pz + 123 -2.770987 7 Li s 65 -2.753397 5 Li s - Vector 78 Occ=0.000000D+00 E= 2.993447D-01 - MO Center= -1.2D-01, -1.2D+00, -9.8D-02, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.961846D-01 + MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.182135 1 Li s 102 -11.734996 6 Li s - 10 -4.954996 1 Li s 6 -4.562521 1 Li s - 94 4.471842 6 Li s 7 -3.856164 1 Li px - 9 -3.872187 1 Li pz 95 -3.816750 6 Li px - 97 -3.782029 6 Li pz 98 3.251418 6 Li s + 14 17.698104 1 Li s 102 -11.477476 6 Li s + 10 -5.542592 1 Li s 6 -4.872853 1 Li s + 7 -4.169990 1 Li px 9 -4.076300 1 Li pz + 94 3.456889 6 Li s 95 -3.472858 6 Li px + 97 -3.384802 6 Li pz 114 3.052133 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.155635D-01 - MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.155431D-01 + MO Center= -5.2D-01, -1.5D+00, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.247767 2 H s 53 -10.107573 4 H s - 127 -6.646086 7 Li s 69 6.604953 5 Li s - 32 5.307993 2 H s 52 -5.191556 4 H s - 123 -4.205377 7 Li s 65 4.180160 5 Li s - 124 -3.716913 7 Li px 68 3.675646 5 Li pz + 33 10.244604 2 H s 53 -10.196092 4 H s + 69 6.646980 5 Li s 127 -6.661739 7 Li s + 32 5.277916 2 H s 52 -5.256132 4 H s + 123 -4.226072 7 Li s 65 4.201228 5 Li s + 68 3.805369 5 Li pz 124 -3.805182 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.425843D-01 - MO Center= -3.7D-01, -3.3D-01, -3.0D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402278D-01 + MO Center= -3.9D-01, 3.2D-02, -4.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.590624 1 Li s 131 -5.326270 7 Li s - 73 -5.187842 5 Li s 123 3.507087 7 Li s - 65 3.416787 5 Li s 33 -3.161221 2 H s - 127 3.038376 7 Li s 53 -2.991283 4 H s - 69 2.932967 5 Li s 10 -2.749895 1 Li s + 14 10.792773 1 Li s 73 -5.332943 5 Li s + 131 -5.298643 7 Li s 53 -3.851840 4 H s + 33 -3.757106 2 H s 65 3.546827 5 Li s + 123 3.493329 7 Li s 69 3.148021 5 Li s + 127 3.080634 7 Li s 10 -2.710910 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.583673D-01 - MO Center= -2.6D-01, -6.9D-02, -2.6D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592148D-01 + MO Center= -1.4D-01, -3.1D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.129388 6 Li s 131 -4.236652 7 Li s - 73 -4.184240 5 Li s 53 -2.804844 4 H s - 33 -2.734979 2 H s 10 -1.994988 1 Li s - 14 1.810455 1 Li s 6 -1.793623 1 Li s - 94 -1.783617 6 Li s 69 1.701925 5 Li s + 102 5.245122 6 Li s 73 -3.697788 5 Li s + 131 -3.686193 7 Li s 14 2.646634 1 Li s + 33 -2.597341 2 H s 53 -2.544180 4 H s + 10 -2.133372 1 Li s 6 -1.846058 1 Li s + 94 -1.749464 6 Li s 127 1.743534 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.655148D-01 - MO Center= -2.5D-02, 1.4D+00, -1.5D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.629839D-01 + MO Center= -2.6D-01, 6.1D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.934746 6 Li s 73 -5.049639 5 Li s - 131 -4.736706 7 Li s 53 3.796877 4 H s - 33 3.757157 2 H s 14 -3.609185 1 Li s - 98 -2.503300 6 Li s 103 -2.280012 6 Li px - 105 -2.241153 6 Li pz 42 1.303877 3 H s + 102 11.080839 6 Li s 131 -4.391109 7 Li s + 73 -4.327200 5 Li s 53 3.810221 4 H s + 33 3.780588 2 H s 98 -2.550032 6 Li s + 14 -1.905503 1 Li s 103 -1.910615 6 Li px + 105 -1.869507 6 Li pz 10 -1.391817 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.746178D-01 - MO Center= -3.5D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.749977D-01 + MO Center= -2.5D-01, -1.2D+00, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.189395 1 Li s 73 -3.542670 5 Li s - 131 -3.305142 7 Li s 94 -2.922643 6 Li s - 98 -1.934327 6 Li s 102 1.736893 6 Li s - 10 1.497577 1 Li s 115 1.341599 6 Li dyy - 66 -1.222683 5 Li px 126 -1.212158 7 Li pz + 14 5.347282 1 Li s 131 -3.949751 7 Li s + 73 -3.927825 5 Li s 94 -3.081987 6 Li s + 102 2.724894 6 Li s 98 -2.266630 6 Li s + 115 1.472466 6 Li dyy 10 1.304373 1 Li s + 66 -1.271529 5 Li px 126 -1.273927 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.818085D-01 - MO Center= -3.1D-01, -1.4D+00, -2.7D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818834D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.323470 7 Li s 73 12.251997 5 Li s - 33 5.611455 2 H s 53 -5.586633 4 H s - 17 5.315846 1 Li pz 15 -5.219859 1 Li px - 65 -2.407016 5 Li s 123 2.380809 7 Li s - 52 -2.206678 4 H s 32 2.180087 2 H s + 73 12.459891 5 Li s 131 -12.374698 7 Li s + 53 -5.638903 4 H s 33 5.608582 2 H s + 17 5.381207 1 Li pz 15 -5.291387 1 Li px + 65 -2.367301 5 Li s 123 2.373785 7 Li s + 32 2.219053 2 H s 52 -2.210837 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882202D-01 - MO Center= 2.6D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879614D-01 + MO Center= 2.6D-01, -9.5D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.360880 6 Li s 96 -1.059899 6 Li py - 92 0.912477 6 Li py 100 0.659572 6 Li py - 131 -0.571158 7 Li s 125 -0.563159 7 Li py - 67 -0.558030 5 Li py 63 0.507451 5 Li py - 121 0.506463 7 Li py 14 -0.423208 1 Li s + 96 1.092565 6 Li py 92 -0.900568 6 Li py + 131 -0.757001 7 Li s 102 0.727566 6 Li s + 100 -0.665320 6 Li py 33 0.645836 2 H s + 67 0.556285 5 Li py 14 0.552473 1 Li s + 125 0.553414 7 Li py 63 -0.511563 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.901068D-01 - MO Center= -4.7D-01, -1.4D+00, -5.0D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897697D-01 + MO Center= -3.7D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.906446 6 Li s 14 -2.589800 1 Li s - 94 -1.280987 6 Li s 33 -1.072609 2 H s - 66 1.070830 5 Li px 126 1.053257 7 Li pz - 53 -1.045325 4 H s 15 -0.809670 1 Li px - 17 -0.715936 1 Li pz 10 0.672764 1 Li s + 102 4.772101 6 Li s 14 -2.919456 1 Li s + 94 -1.506686 6 Li s 66 1.012629 5 Li px + 126 0.994833 7 Li pz 15 -0.932190 1 Li px + 103 -0.930245 6 Li px 105 -0.918538 6 Li pz + 131 -0.918091 7 Li s 17 -0.883334 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.936543D-01 - MO Center= 9.6D-02, -1.1D+00, 5.3D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936673D-01 + MO Center= 1.2D-01, -1.3D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.496871 4 H s 33 2.283859 2 H s - 73 1.147666 5 Li s 131 -1.120393 7 Li s - 11 0.904600 1 Li px 13 -0.905884 1 Li pz - 51 -0.731426 4 H s 31 0.713473 2 H s - 88 0.715419 5 Li dzz 101 -0.702040 6 Li pz + 53 -2.459118 4 H s 33 2.445396 2 H s + 131 -1.357711 7 Li s 73 1.331059 5 Li s + 13 -0.923880 1 Li pz 11 0.919166 1 Li px + 88 0.739839 5 Li dzz 141 -0.740987 7 Li dxx + 31 0.722791 2 H s 51 -0.720656 4 H s - Vector 88 Occ=0.000000D+00 E= 4.097261D-01 - MO Center= 9.2D-01, -1.2D+00, -1.2D+00, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 4.091519D-01 + MO Center= -3.7D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.018144 5 Li py 63 -0.866953 5 Li py - 71 -0.763632 5 Li py 96 -0.762680 6 Li py - 92 0.746044 6 Li py 100 0.702983 6 Li py - 95 0.694894 6 Li px 33 0.687539 2 H s - 97 0.651811 6 Li pz 53 0.608540 4 H s + 96 1.004362 6 Li py 125 -0.900622 7 Li py + 92 -0.792507 6 Li py 100 -0.759658 6 Li py + 121 0.762143 7 Li py 67 -0.707430 5 Li py + 129 0.679072 7 Li py 63 0.613712 5 Li py + 71 0.566392 5 Li py 53 -0.547807 4 H s - Vector 89 Occ=0.000000D+00 E= 4.098724D-01 - MO Center= -1.7D+00, -1.6D+00, 4.4D-01, r^2= 1.4D+01 + Vector 89 Occ=0.000000D+00 E= 4.096652D-01 + MO Center= -4.2D-01, -1.5D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.257699 7 Li py 121 -0.996173 7 Li py - 67 -0.797128 5 Li py 129 -0.793876 7 Li py - 63 0.581816 5 Li py 25 0.523355 1 Li dxy - 124 -0.418537 7 Li px 71 0.407395 5 Li py - 53 0.371212 4 H s 126 -0.367281 7 Li pz + 67 1.226206 5 Li py 125 -1.092042 7 Li py + 63 -0.951425 5 Li py 121 0.835793 7 Li py + 71 -0.734415 5 Li py 129 0.630034 7 Li py + 28 0.519907 1 Li dyz 25 -0.478019 1 Li dxy + 75 0.291491 5 Li py 145 0.258253 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.134126D-01 - MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.129171D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.401823 4 H s 33 4.300849 2 H s - 26 3.209436 1 Li dxz 97 2.913932 6 Li pz - 95 2.891564 6 Li px 7 2.584192 1 Li px - 112 -2.555296 6 Li dxx 9 2.525629 1 Li pz - 117 -2.535254 6 Li dzz 102 -2.253464 6 Li s + 33 4.453618 2 H s 53 4.420205 4 H s + 26 3.394600 1 Li dxz 95 3.216472 6 Li px + 97 3.146849 6 Li pz 112 -2.733925 6 Li dxx + 7 2.699333 1 Li px 117 -2.685904 6 Li dzz + 9 2.668742 1 Li pz 114 -2.558853 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.321795D-01 - MO Center= -2.2D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.321819D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.679008 2 H s 53 -5.614123 4 H s - 95 3.122599 6 Li px 97 -3.066055 6 Li pz - 32 2.791075 2 H s 52 -2.785715 4 H s - 127 -2.540786 7 Li s 69 2.503096 5 Li s - 73 -2.490124 5 Li s 131 2.490748 7 Li s + 53 -5.656308 4 H s 33 5.602819 2 H s + 97 -3.143329 6 Li pz 95 3.069559 6 Li px + 32 2.789596 2 H s 52 -2.800621 4 H s + 69 2.563137 5 Li s 73 -2.541578 5 Li s + 127 -2.550159 7 Li s 131 2.548438 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.475872D-01 - MO Center= -5.4D-01, -8.2D-01, -5.1D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.474112D-01 + MO Center= -6.2D-01, -9.7D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.833918 2 H s 53 6.863754 4 H s - 98 -4.344594 6 Li s 26 -4.015433 1 Li dxz - 68 -3.268792 5 Li pz 124 -3.245597 7 Li px - 88 -2.985033 5 Li dzz 141 -2.975590 7 Li dxx - 146 -2.692560 7 Li dzz 83 -2.635274 5 Li dxx + 33 6.607340 2 H s 53 6.571105 4 H s + 98 -4.426886 6 Li s 26 -4.282444 1 Li dxz + 68 -3.224426 5 Li pz 124 -3.190373 7 Li px + 88 -2.959380 5 Li dzz 141 -2.927038 7 Li dxx + 146 -2.671757 7 Li dzz 83 -2.653890 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.529910D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.527187D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.713140 1 Li py 33 -1.286806 2 H s - 53 -1.277877 4 H s 4 -1.214418 1 Li py - 12 -1.162082 1 Li py 98 0.878720 6 Li s - 16 0.736987 1 Li py 68 0.643318 5 Li pz - 124 0.644670 7 Li px 26 0.549616 1 Li dxz + 53 2.545362 4 H s 33 2.510129 2 H s + 98 -1.992883 6 Li s 8 -1.717265 1 Li py + 26 -1.248161 1 Li dxz 4 1.241311 1 Li py + 12 1.210237 1 Li py 68 -1.130754 5 Li pz + 124 -1.110106 7 Li px 88 -0.995928 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.596362D-01 - MO Center= 8.2D-01, 4.0D+00, 8.4D-01, r^2= 4.8D+00 + Vector 94 Occ=0.000000D+00 E= 4.627242D-01 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.225502 7 Li s 73 1.188941 5 Li s - 9 -0.971620 1 Li pz 7 0.965539 1 Li px - 32 0.770846 2 H s 52 -0.771915 4 H s - 13 0.491970 1 Li pz 11 -0.479239 1 Li px - 47 -0.395959 3 H px 49 0.397424 3 H pz + 9 -1.605810 1 Li pz 32 1.604190 2 H s + 52 -1.606320 4 H s 7 1.576830 1 Li px + 13 1.138492 1 Li pz 11 -1.124248 1 Li px + 69 0.941689 5 Li s 127 -0.945868 7 Li s + 33 0.600707 2 H s 53 -0.572000 4 H s - Vector 95 Occ=0.000000D+00 E= 4.736199D-01 - MO Center= -8.7D-01, -1.5D+00, -9.0D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.744088D-01 + MO Center= -7.2D-01, -6.8D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.027166 5 Li s 131 -7.053723 7 Li s - 32 -5.274153 2 H s 52 5.284315 4 H s - 127 5.055915 7 Li s 33 -5.029674 2 H s - 53 5.022451 4 H s 69 -5.027286 5 Li s - 7 -4.109906 1 Li px 9 4.038973 1 Li pz + 73 7.236048 5 Li s 131 -7.231013 7 Li s + 32 -5.090883 2 H s 52 5.106985 4 H s + 53 5.099617 4 H s 33 -5.070895 2 H s + 69 -4.993604 5 Li s 127 4.964600 7 Li s + 9 3.924126 1 Li pz 7 -3.851559 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.917645D-01 - MO Center= -2.8D-01, -9.0D-02, -2.5D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.968533D-01 + MO Center= -4.8D-01, -8.7D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.326319 1 Li dzz 24 3.282921 1 Li dxx - 9 2.515401 1 Li pz 97 2.507238 6 Li pz - 95 2.416530 6 Li px 7 2.388271 1 Li px - 102 2.355058 6 Li s 6 -1.932410 1 Li s - 117 -1.859993 6 Li dzz 112 -1.835971 6 Li dxx + 24 3.754382 1 Li dxx 29 3.742304 1 Li dzz + 7 3.158943 1 Li px 9 3.081528 1 Li pz + 102 3.074615 6 Li s 95 2.750438 6 Li px + 97 2.692951 6 Li pz 114 -2.150047 6 Li dxz + 112 -2.105791 6 Li dxx 117 -2.064394 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.094602D-01 - MO Center= 4.7D-01, 2.0D+00, 4.7D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980833D-01 + MO Center= 6.2D-01, 2.9D+00, 6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.552309 6 Li s 33 -5.216303 2 H s - 53 -5.142627 4 H s 94 2.496067 6 Li s - 99 -1.822121 6 Li px 101 -1.782148 6 Li pz - 68 1.715243 5 Li pz 124 1.713522 7 Li px - 88 1.635615 5 Li dzz 141 1.625788 7 Li dxx + 98 5.004843 6 Li s 53 -4.186372 4 H s + 33 -4.098365 2 H s 94 2.209477 6 Li s + 99 -1.435410 6 Li px 101 -1.408383 6 Li pz + 68 1.397063 5 Li pz 124 1.367079 7 Li px + 88 1.328608 5 Li dzz 141 1.312157 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.329179D-01 + MO Center= 7.1D-01, 3.8D+00, 7.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.470929 3 H s 149 -3.434551 8 H s + 33 3.395254 2 H s 53 3.403213 4 H s + 102 -3.311565 6 Li s 98 -3.201028 6 Li s + 14 3.072607 1 Li s 150 2.798722 8 H s + 43 -2.719177 3 H s 32 2.022231 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.360029D-01 + MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.501698 5 Li s 131 -3.455609 7 Li s + 68 -2.542425 5 Li pz 124 2.536217 7 Li px + 88 -2.439317 5 Li dzz 141 2.428369 7 Li dxx + 65 2.287740 5 Li s 123 -2.267683 7 Li s + 9 -2.217875 1 Li pz 7 2.198082 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.391380D-01 + MO Center= 1.2D-01, -3.8D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.908571 2 H s 53 7.932593 4 H s + 32 5.376794 2 H s 52 5.385484 4 H s + 98 -5.280595 6 Li s 102 4.837560 6 Li s + 112 -3.054251 6 Li dxx 117 -3.039426 6 Li dzz + 14 -2.952712 1 Li s 95 2.851047 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.205895D-01 + MO Center= 7.9D-02, -1.4D+00, 5.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -9.246390 4 H s 32 9.194093 2 H s + 97 -3.742458 6 Li pz 95 3.658003 6 Li px + 53 -3.329870 4 H s 33 3.294040 2 H s + 65 3.073048 5 Li s 123 -3.055139 7 Li s + 68 3.028036 5 Li pz 124 -2.992221 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.369496D-01 + MO Center= 1.8D-02, -1.4D+00, 1.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.151469 2 H s 52 8.119885 4 H s + 94 -5.995383 6 Li s 68 -3.523030 5 Li pz + 124 -3.508662 7 Li px 6 -3.356752 1 Li s + 33 3.052811 2 H s 53 3.056126 4 H s + 95 3.003932 6 Li px 97 2.948252 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647194D-01 + MO Center= -1.5D-02, -1.4D+00, -2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.824013 2 H py 58 -0.822175 4 H py + 116 -0.442836 6 Li dyz 32 0.434130 2 H s + 113 0.418521 6 Li dxy 142 -0.361929 7 Li dxy + 87 0.349372 5 Li dyz 25 0.273520 1 Li dxy + 28 -0.267156 1 Li dyz 94 -0.224684 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999823D-01 + MO Center= -2.6D-02, -1.3D+00, -3.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838378 2 H py 58 0.837517 4 H py + 102 0.499908 6 Li s 53 -0.455784 4 H s + 142 -0.456467 7 Li dxy 87 -0.451668 5 Li dyz + 98 0.443740 6 Li s 96 -0.395082 6 Li py + 116 0.373083 6 Li dyz 113 0.368374 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 7.586900D-01 + MO Center= -4.2D-01, -1.4D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.828111 2 H s 52 -2.824357 4 H s + 9 -1.745018 1 Li pz 7 1.704995 1 Li px + 29 -1.369584 1 Li dzz 24 1.349811 1 Li dxx + 97 -0.881991 6 Li pz 39 -0.873088 2 H pz + 57 0.864817 4 H px 95 0.859132 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.105353D-01 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.221571 2 H s 53 -1.220491 4 H s + 97 -1.052669 6 Li pz 95 1.037028 6 Li px + 112 -1.032573 6 Li dxx 117 1.035485 6 Li dzz + 32 1.010630 2 H s 52 -1.011364 4 H s + 37 0.803162 2 H px 59 -0.802867 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.224296D-01 + MO Center= -1.4D-01, -8.5D-01, -1.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.535436 1 Li s 52 -2.443076 4 H s + 32 -2.405317 2 H s 33 1.556148 2 H s + 53 1.541945 4 H s 98 -1.428692 6 Li s + 102 1.401988 6 Li s 14 -1.297061 1 Li s + 7 1.134500 1 Li px 9 1.105995 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.312067D-01 + MO Center= 7.2D-01, 4.0D+00, 7.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.565717 6 Li s 98 -1.599785 6 Li s + 53 1.369844 4 H s 33 1.338431 2 H s + 73 -0.951004 5 Li s 131 -0.953787 7 Li s + 6 0.793734 1 Li s 148 -0.725837 8 H s + 41 -0.711633 3 H s 32 -0.699632 2 H s + + Vector 109 Occ=0.000000D+00 E= 8.527914D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848958 3 H px 154 -0.849220 8 H px + 49 -0.844465 3 H pz 156 0.844388 8 H pz + 53 -0.315014 4 H s 33 0.306294 2 H s + 52 -0.266629 4 H s 32 0.262434 2 H s + 73 -0.164073 5 Li s 97 -0.160523 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.536016D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183492 3 H py 155 -1.184001 8 H py + 102 -0.493401 6 Li s 94 -0.388109 6 Li s + 73 0.379822 5 Li s 131 0.367805 7 Li s + 52 0.338170 4 H s 32 0.313575 2 H s + 14 -0.257080 1 Li s 10 0.189514 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.916673D-01 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.572586 5 Li s 123 1.575477 7 Li s + 94 -1.113155 6 Li s 69 0.990274 5 Li s + 115 0.986022 6 Li dyy 127 0.990173 7 Li s + 33 -0.975370 2 H s 53 -0.975861 4 H s + 98 -0.977412 6 Li s 59 0.697214 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.115022D+00 + MO Center= -3.8D-01, -1.4D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.930621 5 Li dxy 139 -0.914317 7 Li dyz + 136 -0.747228 7 Li dxy 81 0.736171 5 Li dyz + 110 -0.612932 6 Li dyz 107 0.593448 6 Li dxy + 84 -0.417848 5 Li dxy 145 0.412709 7 Li dyz + 142 0.235314 7 Li dxy 87 -0.232465 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119143D+00 + MO Center= -1.1D-01, -1.4D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.844891 5 Li dxy 107 -0.832634 6 Li dxy + 139 0.832084 7 Li dyz 110 -0.820412 6 Li dyz + 136 0.636655 7 Li dxy 81 0.624710 5 Li dyz + 113 0.413540 6 Li dxy 116 0.407235 6 Li dyz + 84 -0.384831 5 Li dxy 145 -0.380381 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127229D+00 + MO Center= -5.8D-01, -1.5D+00, -4.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.914873 6 Li s 98 1.501213 6 Li s + 102 -1.493406 6 Li s 33 -0.927443 2 H s + 53 -0.871502 4 H s 137 0.730621 7 Li dxz + 79 0.691971 5 Li dxz 95 -0.672347 6 Li px + 115 -0.660429 6 Li dyy 97 -0.643013 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.130481D+00 + MO Center= -5.8D-01, -1.5D+00, -6.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.325512 4 H s 33 2.298309 2 H s + 131 1.690258 7 Li s 73 -1.668817 5 Li s + 52 -1.075566 4 H s 32 1.057900 2 H s + 79 0.918452 5 Li dxz 137 -0.905079 7 Li dxz + 97 -0.818314 6 Li pz 95 0.784950 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.134231D+00 + MO Center= 1.4D-01, -1.4D+00, 1.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.007488 6 Li dxy 110 0.985436 6 Li dyz + 78 0.957732 5 Li dxy 139 0.947795 7 Li dyz + 102 0.783079 6 Li s 113 -0.616003 6 Li dxy + 116 -0.598230 6 Li dyz 84 -0.478653 5 Li dxy + 145 -0.471856 7 Li dyz 73 -0.350880 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140155D+00 + MO Center= 1.6D-02, -1.4D+00, 4.5D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.946134 5 Li dxy 139 -0.942654 7 Li dyz + 110 0.910181 6 Li dyz 107 -0.879444 6 Li dxy + 84 -0.498791 5 Li dxy 145 0.494628 7 Li dyz + 81 -0.417686 5 Li dyz 136 0.413600 7 Li dxy + 116 -0.350866 6 Li dyz 113 0.334949 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143679D+00 + MO Center= -5.3D-01, -1.5D+00, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.082188 1 Li s 14 -3.883063 1 Li s + 10 1.958588 1 Li s 27 -1.619497 1 Li dyy + 73 1.568498 5 Li s 131 1.551932 7 Li s + 24 -0.879360 1 Li dxx 79 -0.874701 5 Li dxz + 29 -0.866631 1 Li dzz 23 -0.862125 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146135D+00 + MO Center= 3.2D-01, -1.3D+00, 3.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.520231 6 Li s 6 -2.921692 1 Li s + 65 2.347360 5 Li s 123 2.341285 7 Li s + 98 2.011443 6 Li s 33 -1.893564 2 H s + 53 -1.897480 4 H s 102 -1.842240 6 Li s + 14 1.826032 1 Li s 115 -1.682279 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160766D+00 + MO Center= -1.8D-01, -1.4D+00, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.857921 2 H s 53 -2.863555 4 H s + 65 2.789232 5 Li s 123 -2.784522 7 Li s + 32 1.792526 2 H s 52 -1.798705 4 H s + 69 1.428923 5 Li s 127 -1.425461 7 Li s + 97 -0.980027 6 Li pz 82 -0.962792 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167128D+00 + MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.205257 5 Li dyz 136 1.203975 7 Li dxy + 102 0.734277 6 Li s 87 -0.610020 5 Li dyz + 142 -0.607618 7 Li dxy 139 -0.519095 7 Li dyz + 78 -0.502275 5 Li dxy 107 0.471506 6 Li dxy + 110 0.458682 6 Li dyz 73 -0.354014 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175024D+00 + MO Center= 5.9D-01, -1.3D+00, 5.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.902219 1 Li s 94 -1.846071 6 Li s + 108 1.785986 6 Li dxz 114 -1.522452 6 Li dxz + 65 1.448478 5 Li s 123 1.447774 7 Li s + 14 -1.347464 1 Li s 102 1.009421 6 Li s + 95 0.739668 6 Li px 97 0.722016 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179133D+00 + MO Center= -8.6D-02, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.072944 5 Li dyz 136 -1.059306 7 Li dxy + 110 0.859005 6 Li dyz 107 -0.837554 6 Li dxy + 87 -0.604382 5 Li dyz 142 0.596587 7 Li dxy + 116 -0.539640 6 Li dyz 113 0.522253 6 Li dxy + 139 0.328947 7 Li dyz 78 -0.318900 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191515D+00 + MO Center= -7.9D-01, -1.5D+00, -7.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.643679 5 Li s 123 -2.639873 7 Li s + 69 1.894677 5 Li s 127 -1.890731 7 Li s + 73 -1.722322 5 Li s 131 1.725543 7 Li s + 13 1.213211 1 Li pz 11 -1.197570 1 Li px + 86 -1.014278 5 Li dyy 144 1.014519 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196439D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349629 1 Li dxy 22 1.330999 1 Li dyz + 25 -0.777161 1 Li dxy 28 -0.765880 1 Li dyz + 14 -0.436540 1 Li s 94 -0.423833 6 Li s + 6 0.389498 1 Li s 102 0.358296 6 Li s + 20 -0.338559 1 Li dxz 27 -0.283412 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205452D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.248474 6 Li s 6 -3.730079 1 Li s + 10 -1.800098 1 Li s 112 -1.774147 6 Li dxx + 117 -1.777538 6 Li dzz 115 -1.684818 6 Li dyy + 27 1.659458 1 Li dyy 65 -1.611784 5 Li s + 26 -1.589414 1 Li dxz 123 -1.584152 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244631D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.425431 1 Li dyz 19 1.401325 1 Li dxy + 28 0.968861 1 Li dyz 25 -0.951804 1 Li dxy + 145 0.381511 7 Li dyz 84 -0.377080 5 Li dxy + 87 0.222918 5 Li dyz 142 -0.217834 7 Li dxy + 67 0.204598 5 Li py 125 -0.204536 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.275802D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.910900 5 Li s 131 -1.903212 7 Li s + 17 1.174703 1 Li pz 15 -1.155811 1 Li px + 33 0.926580 2 H s 53 -0.925080 4 H s + 18 -0.887322 1 Li dxx 23 0.884392 1 Li dzz + 52 0.879036 4 H s 32 -0.871932 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.330805D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.092289 5 Li s 123 5.060267 7 Li s + 14 4.167323 1 Li s 6 -3.581707 1 Li s + 94 -2.076684 6 Li s 73 -1.834231 5 Li s + 131 -1.832275 7 Li s 27 1.710680 1 Li dyy + 26 1.507636 1 Li dxz 33 -1.395456 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344054D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.413395 3 H s 148 -6.412270 8 H s + 49 2.797615 3 H pz 156 2.798005 8 H pz + 47 2.774744 3 H px 154 2.775118 8 H px + 14 1.662104 1 Li s 65 1.320178 5 Li s + 123 1.316738 7 Li s 102 -1.039136 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.411482D+00 + MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.380248 7 Li s 65 5.294837 5 Li s + 94 -3.363452 6 Li s 146 -2.162419 7 Li dzz + 83 -2.131376 5 Li dxx 144 -2.004138 7 Li dyy + 86 -1.976454 5 Li dyy 98 -1.929525 6 Li s + 141 -1.927231 7 Li dxx 88 -1.896857 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.451898D+00 + MO Center= -1.4D-01, -1.4D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.781631 5 Li s 123 -9.784188 7 Li s + 83 -3.579569 5 Li dxx 88 -3.581633 5 Li dzz + 141 3.573155 7 Li dxx 146 3.581244 7 Li dzz + 86 -3.349057 5 Li dyy 144 3.345907 7 Li dyy + 82 -2.077771 5 Li dzz 135 2.071878 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.507869D+00 + MO Center= -5.1D-01, -1.5D+00, -5.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.011761 5 Li s 123 11.988006 7 Li s + 6 7.537024 1 Li s 94 6.404875 6 Li s + 88 -4.891203 5 Li dzz 141 -4.876498 7 Li dxx + 33 4.715558 2 H s 53 4.729288 4 H s + 83 -4.139789 5 Li dxx 86 -4.128676 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535739D+00 + MO Center= 5.0D-01, -1.3D+00, 5.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.223660 6 Li s 112 -6.961340 6 Li dxx + 117 -6.959905 6 Li dzz 115 -6.258253 6 Li dyy + 6 6.134234 1 Li s 123 -5.904150 7 Li s + 65 -5.847894 5 Li s 109 -3.659656 6 Li dyy + 90 -3.407149 6 Li s 106 -3.026031 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542890D+00 + MO Center= -4.4D-01, -1.4D+00, -4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.486880 5 Li s 123 -12.470137 7 Li s + 88 -4.590818 5 Li dzz 141 4.577961 7 Li dxx + 83 -4.227519 5 Li dxx 146 4.231051 7 Li dzz + 86 -3.987375 5 Li dyy 144 3.983392 7 Li dyy + 80 -2.374096 5 Li dyy 138 2.371549 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631477D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.336758 1 Li s 24 -7.762959 1 Li dxx + 29 -7.771649 1 Li dzz 94 -7.698359 6 Li s + 27 -6.471906 1 Li dyy 21 -3.978010 1 Li dyy + 2 -3.659748 1 Li s 112 3.528096 6 Li dxx + 117 3.511628 6 Li dzz 18 -3.247757 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.249919D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.995220 6 Li s 41 -1.426651 3 H s + 148 -1.432794 8 H s 73 -1.419720 5 Li s + 131 -1.393432 7 Li s 53 1.181505 4 H s + 33 1.164526 2 H s 40 1.120976 3 H s + 147 1.124951 8 H s 42 1.042855 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368366D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.710441 3 H s 148 -3.702817 8 H s + 102 2.107535 6 Li s 42 -1.971339 3 H s + 149 1.971840 8 H s 14 -1.651864 1 Li s + 150 -1.368528 8 H s 43 1.334130 3 H s + 40 -1.100512 3 H s 147 1.096171 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430672D+00 + MO Center= -2.0D-02, -1.4D+00, -9.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.980910 2 H s 52 4.940129 4 H s + 31 -2.228839 2 H s 51 -2.210162 4 H s + 68 -1.639118 5 Li pz 124 -1.643810 7 Li px + 33 1.379183 2 H s 53 1.372363 4 H s + 95 1.324273 6 Li px 97 1.290120 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.446962D+00 + MO Center= 1.5D-02, -1.4D+00, -1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.952865 4 H s 32 4.908454 2 H s + 51 2.176628 4 H s 31 -2.157564 2 H s + 97 -1.676758 6 Li pz 95 1.636279 6 Li px + 68 1.465478 5 Li pz 124 -1.445238 7 Li px + 53 -1.402429 4 H s 33 1.385815 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236721D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.958399 6 Li s 41 -0.560984 3 H s + 148 -0.548402 8 H s 46 -0.518517 3 H pz + 153 0.520343 8 H pz 44 -0.514283 3 H px + 151 0.516071 8 H px 98 -0.438859 6 Li s + 73 -0.429981 5 Li s 131 -0.427101 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543901D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.761216 7 Li s 73 0.751599 5 Li s + 44 0.594393 3 H px 46 -0.590083 3 H pz + 151 0.590282 8 H px 153 -0.585939 8 H pz + 47 -0.285872 3 H px 49 0.283801 3 H pz + 154 -0.282583 8 H px 156 0.280474 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564369D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398695 6 Li s 53 -1.141999 4 H s + 33 -1.132252 2 H s 45 -0.827465 3 H py + 152 -0.830954 8 H py 48 0.407651 3 H py + 155 0.407168 8 H py 99 -0.343918 6 Li px + 14 0.339113 1 Li s 101 -0.337768 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698106D+00 + MO Center= -2.1D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877247 2 H py 55 -0.877113 4 H py + 38 -0.551840 2 H py 58 0.551798 4 H py + 116 0.133429 6 Li dyz 113 -0.129579 6 Li dxy + 142 0.103809 7 Li dxy 87 -0.102489 5 Li dyz + 28 0.075280 1 Li dyz 25 -0.074204 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.722568D+00 + MO Center= -2.3D-03, -1.4D+00, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880904 2 H py 55 0.880457 4 H py + 38 -0.570115 2 H py 58 -0.569833 4 H py + 96 0.147757 6 Li py 142 0.135351 7 Li dxy + 87 0.134621 5 Li dyz 98 -0.129138 6 Li s + 53 0.124577 4 H s 113 -0.103563 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825775D+00 + MO Center= -8.8D-02, -1.4D+00, -8.8D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.501917 1 Li s 36 -0.847762 2 H pz + 54 -0.815016 4 H px 39 0.637366 2 H pz + 57 0.612873 4 H px 10 -0.607977 1 Li s + 9 0.584057 1 Li pz 7 0.568027 1 Li px + 32 -0.520830 2 H s 52 -0.496515 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.837283D+00 + MO Center= 3.1D-02, -1.4D+00, -6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.929362 5 Li s 54 -0.917708 4 H px + 131 0.920321 7 Li s 36 0.882132 2 H pz + 52 -0.721944 4 H s 32 0.697249 2 H s + 57 0.696958 4 H px 39 -0.669757 2 H pz + 7 0.636699 1 Li px 9 -0.621621 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848384D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646237 8 H px 44 0.642547 3 H px + 153 0.641732 8 H pz 46 -0.638063 3 H pz + 47 -0.467100 3 H px 154 0.468694 8 H px + 49 0.463832 3 H pz 156 -0.465436 8 H pz + 73 0.078273 5 Li s 131 -0.073435 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849138D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901678 3 H py 152 -0.897018 8 H py + 48 -0.655947 3 H py 155 0.651792 8 H py + 102 0.208745 6 Li s 73 -0.149431 5 Li s + 131 -0.144189 7 Li s 151 0.092297 8 H px + 52 -0.091780 4 H s 10 -0.090268 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.995429D+00 + MO Center= -1.3D-02, -1.4D+00, -5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.208885 5 Li s 123 -1.191415 7 Li s + 56 -0.924925 4 H pz 34 0.911451 2 H px + 59 0.842383 4 H pz 37 -0.830141 2 H px + 73 -0.446036 5 Li s 131 0.445527 7 Li s + 86 -0.362935 5 Li dyy 144 0.357632 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003749D+00 + MO Center= 4.1D-02, -1.4D+00, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.872866 6 Li s 123 -1.298251 7 Li s + 65 -1.280348 5 Li s 34 0.820642 2 H px + 56 0.812778 4 H pz 115 -0.792380 6 Li dyy + 37 -0.751847 2 H px 59 -0.744665 4 H pz + 117 -0.601434 6 Li dzz 112 -0.597428 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.316592D+00 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.125379 6 Li s 65 2.946140 5 Li s + 123 2.943132 7 Li s 6 -1.557687 1 Li s + 33 -0.959894 2 H s 53 -0.961991 4 H s + 89 -0.929679 6 Li s 60 -0.853261 5 Li s + 118 -0.852108 7 Li s 90 0.742012 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338103D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.335116 7 Li s 65 3.316932 5 Li s + 118 1.142418 7 Li s 60 -1.135937 5 Li s + 119 -0.911658 7 Li s 61 0.906372 5 Li s + 73 0.855422 5 Li s 131 -0.855600 7 Li s + 83 -0.830221 5 Li dxx 144 0.834148 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.371981D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.298433 1 Li s 65 1.634845 5 Li s + 123 1.601865 7 Li s 1 -1.236058 1 Li s + 102 -1.037895 6 Li s 2 1.021299 1 Li s + 98 0.853385 6 Li s 27 -0.824518 1 Li dyy + 24 -0.771526 1 Li dxx 29 -0.770981 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427880D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.644766 1 Li s 94 2.643911 6 Li s + 89 -1.196326 6 Li s 90 1.074291 6 Li s + 1 -0.860034 1 Li s 106 -0.710212 6 Li dxx + 111 -0.710293 6 Li dzz 27 -0.690031 1 Li dyy + 24 -0.670322 1 Li dxx 102 0.671665 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.038682D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.639824 3 H s 148 -1.641404 8 H s + 49 0.935306 3 H pz 156 0.934608 8 H pz + 47 0.927666 3 H px 154 0.926965 8 H px + 46 -0.822066 3 H pz 153 -0.821238 8 H pz + 44 -0.815353 3 H px 151 -0.814519 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781446D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781514D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586966 5 Li s 61 0.436797 5 Li s + 118 0.586948 7 Li s 119 0.436854 7 Li s + 123 0.069396 7 Li s 33 0.054584 2 H s + 131 -0.050925 7 Li s 141 -0.039778 7 Li dxx + 146 -0.034419 7 Li dzz 144 -0.032121 7 Li dyy + 98 -0.029657 6 Li s 32 0.028218 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781147D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781360D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586968 7 Li s 119 0.436784 7 Li s + 60 0.586947 5 Li s 61 0.436851 5 Li s + 65 0.069423 5 Li s 53 0.054464 4 H s + 73 -0.051072 5 Li s 88 -0.039869 5 Li dzz + 83 -0.034327 5 Li dxx 86 -0.032134 5 Li dyy + 98 -0.029218 6 Li s 52 0.028209 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771932D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771977D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434274 6 Li s + 89 0.587385 6 Li s 90 0.434263 6 Li s + 94 0.075061 6 Li s 33 0.048404 2 H s + 53 0.048458 4 H s 112 -0.045708 6 Li dxx + 117 -0.045704 6 Li dzz 115 -0.037640 6 Li dyy + 102 -0.030852 6 Li s 32 0.025877 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751604D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751595D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432844 1 Li s + 1 0.587405 1 Li s 2 0.432859 1 Li s + 6 0.100192 1 Li s 24 -0.049392 1 Li dxx + 29 -0.049489 1 Li dzz 27 -0.041063 1 Li dyy + 14 -0.039450 1 Li s 98 -0.027146 6 Li s + 10 0.025623 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.416419D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.366017D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246469 3 H s 148 0.247155 8 H s - 102 0.208295 6 Li s 42 0.199430 3 H s - 40 0.182324 3 H s 147 0.181703 8 H s - 149 0.178680 8 H s + 41 0.247224 3 H s 148 0.247552 8 H s + 42 0.191891 3 H s 40 0.182170 3 H s + 149 0.182751 8 H s 147 0.181841 8 H s + 102 0.148803 6 Li s 73 -0.067116 5 Li s + 131 -0.065457 7 Li s 98 0.057628 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899743D-01 - MO Center= -6.4D-02, -1.3D+00, -1.2D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.899932D-01 + MO Center= -3.5D-02, -1.4D+00, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.353166 4 H s 32 0.344215 2 H s - 51 0.167479 4 H s 31 0.163476 2 H s - 6 0.162191 1 Li s + 32 0.348694 2 H s 52 0.348541 4 H s + 31 0.165607 2 H s 51 0.165535 4 H s + 6 0.163449 1 Li s 94 0.145161 6 Li s + 30 0.115655 2 H s 50 0.115606 4 H s + 90 -0.084401 6 Li s 65 0.081112 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.628780D-01 - MO Center= -1.1D-01, -1.3D+00, -7.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629598D-01 + MO Center= -3.2D-02, -1.4D+00, -4.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.374646 2 H s 52 -0.367932 4 H s - 31 0.187387 2 H s 51 -0.184000 4 H s + 32 0.370236 2 H s 52 -0.370437 4 H s + 31 0.185815 2 H s 51 -0.185901 4 H s + 65 -0.127677 5 Li s 123 0.127739 7 Li s + 30 0.124501 2 H s 50 -0.124560 4 H s + 61 0.058108 5 Li s 119 -0.058091 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.579991D-01 - MO Center= -6.6D-01, -1.8D+00, -1.3D+00, r^2= 2.2D+01 + Vector 8 Occ=0.000000D+00 E=-1.580995D-01 + MO Center= -1.1D+00, -1.5D+00, -8.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.482396 5 Li s 65 0.438935 5 Li s - 127 0.438468 7 Li s 123 0.395306 7 Li s - 102 -0.327301 6 Li s 73 0.232115 5 Li s - 53 -0.224178 4 H s 33 -0.197943 2 H s - 68 -0.190303 5 Li pz 131 0.175852 7 Li s + 127 0.468347 7 Li s 69 0.454097 5 Li s + 123 0.426089 7 Li s 65 0.411117 5 Li s + 102 -0.313245 6 Li s 33 -0.221265 2 H s + 53 -0.212990 4 H s 131 0.191762 7 Li s + 124 -0.184583 7 Li px 68 -0.178371 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.549872D-01 - MO Center= -1.2D+00, -1.7D+00, -5.9D-01, r^2= 2.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.551027D-01 + MO Center= -8.0D-01, -1.5D+00, -1.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.540745 7 Li s 73 0.520102 5 Li s - 123 -0.436761 7 Li s 127 -0.425336 7 Li s - 65 0.394929 5 Li s 69 0.380724 5 Li s - 33 0.239117 2 H s 15 -0.236450 1 Li px - 17 0.236419 1 Li pz 53 -0.218711 4 H s + 73 0.548527 5 Li s 131 -0.540643 7 Li s + 65 0.423828 5 Li s 69 0.411316 5 Li s + 123 -0.409557 7 Li s 127 -0.394906 7 Li s + 17 0.240911 1 Li pz 15 -0.235872 1 Li px + 53 -0.234596 4 H s 33 0.226038 2 H s - Vector 10 Occ=0.000000D+00 E=-1.445994D-01 - MO Center= 1.6D+00, -5.3D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.457771D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.675603 6 Li s 14 -0.550613 1 Li s - 102 0.339006 6 Li s 94 0.320077 6 Li s - 10 -0.201273 1 Li s 6 -0.195360 1 Li s - 99 0.164287 6 Li px 101 0.156191 6 Li pz + 98 0.771304 6 Li s 14 -0.549730 1 Li s + 102 0.375989 6 Li s 94 0.270794 6 Li s + 10 -0.255988 1 Li s 6 -0.176453 1 Li s + 95 0.146018 6 Li px 97 0.144107 6 Li pz + 114 0.130540 6 Li dxz 99 0.123219 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.249670D-01 - MO Center= -2.0D-01, -1.8D+00, -2.5D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.252834D-01 + MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.478601 6 Li s 14 -0.404187 1 Li s - 98 -0.365186 6 Li s 100 0.327905 6 Li py - 33 0.235092 2 H s 53 0.232637 4 H s - 71 0.199212 5 Li py 129 0.193055 7 Li py + 100 0.338637 6 Li py 98 -0.303496 6 Li s + 102 0.300956 6 Li s 14 -0.278043 1 Li s + 71 0.200168 5 Li py 129 0.201022 7 Li py + 53 0.172887 4 H s 33 0.168065 2 H s + 12 0.126558 1 Li py 125 0.118223 7 Li py - Vector 12 Occ=0.000000D+00 E=-1.226178D-01 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229543D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.006630 1 Li s 10 0.947167 1 Li s - 131 -0.419266 7 Li s 73 -0.397637 5 Li s - 33 -0.229069 2 H s 53 -0.227224 4 H s - 6 0.185510 1 Li s 70 -0.179356 5 Li px - 130 -0.177446 7 Li pz + 14 1.131273 1 Li s 10 0.905312 1 Li s + 73 -0.442076 5 Li s 131 -0.439350 7 Li s + 33 -0.277546 2 H s 53 -0.276912 4 H s + 6 0.210838 1 Li s 70 -0.179400 5 Li px + 130 -0.180114 7 Li pz 95 0.144938 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081557D-01 - MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080923D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.593791 4 H s 33 0.586229 2 H s - 101 -0.463136 6 Li pz 99 0.450504 6 Li px - 73 -0.348820 5 Li s 131 0.335053 7 Li s - 70 0.313159 5 Li px 130 -0.311030 7 Li pz - 105 -0.195259 6 Li pz 103 0.193545 6 Li px + 33 0.586037 2 H s 53 -0.582248 4 H s + 101 -0.452409 6 Li pz 99 0.444765 6 Li px + 70 0.329123 5 Li px 130 -0.327295 7 Li pz + 73 -0.292792 5 Li s 131 0.290118 7 Li s + 105 -0.155089 6 Li pz 103 0.151816 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036405D-01 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037602D-01 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.465483 5 Li py 129 -0.465758 7 Li py - 131 -0.287418 7 Li s 73 0.271852 5 Li s - 67 0.181898 5 Li py 125 -0.180874 7 Li py + 71 0.499566 5 Li py 129 -0.501319 7 Li py + 131 -0.421681 7 Li s 73 0.413347 5 Li s + 67 0.192763 5 Li py 125 -0.193528 7 Li py + 15 -0.149657 1 Li px 17 0.150311 1 Li pz + 63 0.090434 5 Li py 121 -0.090655 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.948136D-02 - MO Center= 1.3D-01, -7.3D-01, 1.4D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985225D-02 + MO Center= 3.5D-01, -1.0D+00, 3.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.210459 6 Li s 33 -1.425559 2 H s - 53 -1.423197 4 H s 14 -0.820072 1 Li s - 98 0.748018 6 Li s 100 -0.664058 6 Li py - 43 0.613527 3 H s 150 -0.547398 8 H s - 69 0.539796 5 Li s 127 0.533379 7 Li s + 33 0.967671 2 H s 53 0.960329 4 H s + 100 0.868334 6 Li py 43 -0.661767 3 H s + 150 0.580921 8 H s 98 -0.522783 6 Li s + 14 -0.490907 1 Li s 12 -0.367867 1 Li py + 127 -0.364625 7 Li s 69 -0.361795 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.535008D-02 - MO Center= 4.6D-01, -8.9D-01, 4.5D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.727324D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.527793 1 Li s 102 -1.185686 6 Li s - 100 -0.960531 6 Li py 98 0.914239 6 Li s - 12 0.394470 1 Li py 104 -0.349149 6 Li py - 73 -0.340649 5 Li s 131 -0.313654 7 Li s - 10 -0.302047 1 Li s 72 -0.286239 5 Li pz + 102 2.739429 6 Li s 14 -1.879201 1 Li s + 53 -0.927593 4 H s 33 -0.922685 2 H s + 103 -0.538004 6 Li px 105 -0.528694 6 Li pz + 69 0.502116 5 Li s 127 0.500913 7 Li s + 72 0.477978 5 Li pz 128 0.480047 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.683708D-02 - MO Center= 3.1D-01, -8.0D-01, 4.6D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645575D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.091720 7 Li s 14 -1.823051 1 Li s - 53 1.533569 4 H s 73 -1.504569 5 Li s - 17 -1.345876 1 Li pz 33 -1.210558 2 H s - 101 0.925611 6 Li pz 15 0.861567 1 Li px - 134 -0.726134 7 Li pz 127 0.662003 7 Li s + 131 -2.977328 7 Li s 73 2.936757 5 Li s + 33 1.474499 2 H s 53 -1.473358 4 H s + 17 1.246183 1 Li pz 15 -1.211355 1 Li px + 101 -0.820408 6 Li pz 99 0.806741 6 Li px + 127 -0.692075 7 Li s 134 0.693219 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.664613D-02 - MO Center= 2.6D-01, 4.4D-02, 9.2D-02, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.430133D-02 + MO Center= -4.4D-01, -5.8D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.699553 1 Li s 73 -3.174638 5 Li s - 131 -1.742641 7 Li s 15 1.081765 1 Li px - 43 1.037643 3 H s 150 -0.996756 8 H s - 33 -0.965079 2 H s 99 -0.658310 6 Li px - 76 -0.645860 5 Li pz 98 0.553203 6 Li s + 14 8.099805 1 Li s 73 -3.034554 5 Li s + 131 -2.998719 7 Li s 102 -1.480589 6 Li s + 15 1.186160 1 Li px 17 1.154281 1 Li pz + 33 -0.866266 2 H s 53 -0.841906 4 H s + 76 -0.705985 5 Li pz 132 -0.695026 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.120780D-02 - MO Center= 6.8D-02, 5.1D-01, 6.6D-02, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.172323D-02 + MO Center= 8.4D-02, 1.5D-02, 8.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.246849 6 Li s 131 -1.719225 7 Li s - 73 -1.672962 5 Li s 14 0.853969 1 Li s - 12 -0.648266 1 Li py 150 0.634063 8 H s - 132 -0.514771 7 Li px 76 -0.508884 5 Li pz - 103 -0.509871 6 Li px 105 -0.501638 6 Li pz + 102 4.992456 6 Li s 73 -1.519626 5 Li s + 131 -1.513040 7 Li s 14 -1.428554 1 Li s + 12 -0.882162 1 Li py 150 0.855317 8 H s + 43 -0.817149 3 H s 103 -0.782179 6 Li px + 105 -0.766818 6 Li pz 16 -0.609217 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.705504D-02 - MO Center= 8.8D-01, -3.6D-01, 8.6D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.503726D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.346897 6 Li s 131 -1.025977 7 Li s - 73 -0.954979 5 Li s 12 0.928026 1 Li py - 150 0.766191 8 H s 98 -0.727738 6 Li s - 43 -0.592140 3 H s 16 0.523848 1 Li py - 129 -0.477364 7 Li py 71 -0.473267 5 Li py + 102 6.223680 6 Li s 14 -4.069521 1 Li s + 150 0.886063 8 H s 12 0.764559 1 Li py + 43 -0.759039 3 H s 73 -0.677810 5 Li s + 103 -0.667541 6 Li px 131 -0.664803 7 Li s + 105 -0.657573 6 Li pz 15 -0.602463 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.031270D-02 - MO Center= 1.1D-01, -1.7D+00, 8.0D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.096891D-02 + MO Center= -9.2D-02, -7.6D-01, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.041693 1 Li s 102 -2.562017 6 Li s - 53 -1.647934 4 H s 33 -1.635883 2 H s - 98 1.640321 6 Li s 43 -1.127938 3 H s - 150 0.864491 8 H s 105 0.673013 6 Li pz - 103 0.654708 6 Li px 17 0.593772 1 Li pz + 102 3.555860 6 Li s 98 2.853426 6 Li s + 14 -2.121008 1 Li s 33 -1.936539 2 H s + 53 -1.935508 4 H s 43 -1.112651 3 H s + 99 -0.907415 6 Li px 101 -0.901515 6 Li pz + 150 0.765254 8 H s 73 -0.758230 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.594307D-02 - MO Center= 4.4D-01, -8.7D-01, 2.7D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.610212D-02 + MO Center= 4.7D-01, -9.5D-01, 4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.738510 5 Li s 131 -7.664196 7 Li s - 105 1.767877 6 Li pz 103 -1.745235 6 Li px - 76 1.596927 5 Li pz 132 -1.579765 7 Li px - 127 -1.513565 7 Li s 69 1.503996 5 Li s - 15 -1.431612 1 Li px 17 1.429922 1 Li pz + 73 8.657582 5 Li s 131 -8.667651 7 Li s + 17 1.881910 1 Li pz 15 -1.854364 1 Li px + 76 1.782007 5 Li pz 132 -1.772557 7 Li px + 105 1.742104 6 Li pz 103 -1.714864 6 Li px + 69 1.516784 5 Li s 127 -1.512479 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.426959D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.384920D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.167798 7 Li s 73 1.643190 5 Li s - 102 -1.440958 6 Li s 14 -1.366085 1 Li s - 17 -0.505514 1 Li pz 69 -0.462476 5 Li s - 15 -0.384183 1 Li px 53 0.367697 4 H s - 33 0.364157 2 H s 127 -0.363804 7 Li s + 102 4.512674 6 Li s 73 -2.589161 5 Li s + 131 -2.513128 7 Li s 10 -0.941974 1 Li s + 103 -0.830285 6 Li px 105 -0.827607 6 Li pz + 98 0.674759 6 Li s 150 0.508417 8 H s + 43 -0.476855 3 H s 53 -0.439515 4 H s - Vector 24 Occ=0.000000D+00 E=-4.961717D-02 - MO Center= -9.5D-01, -1.8D+00, -1.4D+00, r^2= 7.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.020474D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.487565 7 Li s 73 9.361915 5 Li s - 17 2.954723 1 Li pz 15 -2.714195 1 Li px - 132 -2.199910 7 Li px 76 2.184935 5 Li pz - 69 1.829272 5 Li s 127 -1.712900 7 Li s - 74 -1.616692 5 Li px 134 1.559005 7 Li pz + 102 13.396071 6 Li s 14 -9.239124 1 Li s + 98 3.192936 6 Li s 103 -2.677944 6 Li px + 105 -2.624452 6 Li pz 10 -2.461956 1 Li s + 73 -2.125441 5 Li s 150 2.123444 8 H s + 43 -2.105077 3 H s 131 -1.969465 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.931356D-02 - MO Center= -6.7D-01, -8.9D-01, -2.4D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-4.876669D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.263437 1 Li s 102 -2.975311 6 Li s - 150 1.799682 8 H s 43 -1.715129 3 H s - 73 -1.540314 5 Li s 10 -1.438347 1 Li s - 15 1.053195 1 Li px 104 0.736591 6 Li py - 127 0.672871 7 Li s 131 0.563275 7 Li s + 131 -8.103605 7 Li s 73 8.037475 5 Li s + 17 2.605951 1 Li pz 15 -2.576513 1 Li px + 76 1.898041 5 Li pz 132 -1.891038 7 Li px + 69 1.770165 5 Li s 127 -1.775680 7 Li s + 134 1.468279 7 Li pz 74 -1.420029 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.641486D-02 - MO Center= -8.8D-02, -5.0D-01, 2.9D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.754506D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.383176 1 Li s 131 -7.146426 7 Li s - 73 -4.897527 5 Li s 102 -3.859328 6 Li s - 10 2.920743 1 Li s 150 1.887884 8 H s - 17 1.864195 1 Li pz 43 -1.742603 3 H s - 134 1.696734 7 Li pz 74 1.321994 5 Li px + 14 4.339154 1 Li s 131 -3.048939 7 Li s + 73 -2.948286 5 Li s 10 2.849151 1 Li s + 98 1.241080 6 Li s 134 1.118070 7 Li pz + 33 -1.107917 2 H s 53 -1.101371 4 H s + 74 1.094659 5 Li px 102 1.006239 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.599822D-02 - MO Center= 4.6D-01, -1.2D+00, 5.2D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.463028D-02 + MO Center= 5.5D-01, -1.2D+00, 4.9D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.465756 5 Li s 131 -18.508305 7 Li s - 15 -6.567839 1 Li px 17 6.368501 1 Li pz - 74 -3.178316 5 Li px 134 3.016053 7 Li pz - 76 2.715430 5 Li pz 103 -2.548053 6 Li px - 105 2.505550 6 Li pz 132 -2.477566 7 Li px + 73 20.629319 5 Li s 131 -20.566401 7 Li s + 17 7.159292 1 Li pz 15 -7.072449 1 Li px + 134 3.525575 7 Li pz 74 -3.496663 5 Li px + 76 2.839613 5 Li pz 132 -2.774737 7 Li px + 105 2.536061 6 Li pz 103 -2.514394 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.313520D-02 - MO Center= -7.9D-01, -1.2D+00, -8.2D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.279419D-02 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.166215 7 Li s 73 6.886231 5 Li s - 17 2.966104 1 Li pz 15 -2.839297 1 Li px - 134 1.667181 7 Li pz 74 -1.613967 5 Li px - 75 0.929722 5 Li py 133 -0.931016 7 Li py - 132 -0.617366 7 Li px 76 0.580111 5 Li pz + 131 -2.824323 7 Li s 73 2.779276 5 Li s + 15 -1.415542 1 Li px 17 1.347049 1 Li pz + 133 -1.111077 7 Li py 75 1.091172 5 Li py + 74 -0.728784 5 Li px 134 0.725874 7 Li pz + 33 -0.413752 2 H s 53 0.394446 4 H s - Vector 29 Occ=0.000000D+00 E=-4.102885D-02 - MO Center= -1.9D-01, 2.1D-01, -1.7D-01, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.826442D-02 + MO Center= 4.5D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.205843 1 Li s 102 -32.652628 6 Li s - 103 5.809186 6 Li px 105 5.721749 6 Li pz - 10 5.446451 1 Li s 15 4.944831 1 Li px - 17 4.845955 1 Li pz 131 -3.805943 7 Li s - 73 -3.762524 5 Li s 16 3.601818 1 Li py + 14 40.088394 1 Li s 102 -19.011713 6 Li s + 73 -10.477597 5 Li s 131 -10.448817 7 Li s + 10 5.876880 1 Li s 15 4.506563 1 Li px + 17 4.430746 1 Li pz 103 3.760487 6 Li px + 105 3.709210 6 Li pz 98 -3.617401 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.633508D-02 - MO Center= -5.5D-01, -6.9D-01, -5.7D-01, r^2= 4.9D+01 + Vector 30 Occ=0.000000D+00 E=-3.571714D-02 + MO Center= -9.1D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.434339 1 Li s 131 -9.806050 7 Li s - 73 -9.562345 5 Li s 102 5.906490 6 Li s - 10 2.261611 1 Li s 76 -1.980683 5 Li pz - 132 -1.983115 7 Li px 43 1.597107 3 H s - 69 -1.583254 5 Li s 127 -1.585560 7 Li s + 102 13.804455 6 Li s 73 -5.536313 5 Li s + 131 -5.393899 7 Li s 98 4.227674 6 Li s + 14 -3.248375 1 Li s 17 -1.852349 1 Li pz + 15 -1.825947 1 Li px 104 -1.804538 6 Li py + 53 -1.756494 4 H s 33 -1.741519 2 H s - Vector 31 Occ=0.000000D+00 E=-3.426864D-02 - MO Center= -3.7D-01, -2.3D+00, -3.6D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-3.145167D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.952474 1 Li s 102 -24.112478 6 Li s - 98 -5.750613 6 Li s 15 3.813528 1 Li px - 17 3.757485 1 Li pz 104 3.557059 6 Li py - 103 3.259301 6 Li px 105 3.259254 6 Li pz - 10 2.323862 1 Li s 33 2.198228 2 H s + 14 20.309444 1 Li s 73 -10.201382 5 Li s + 131 -9.883478 7 Li s 76 -3.575147 5 Li pz + 132 -3.520309 7 Li px 15 3.497445 1 Li px + 17 3.302747 1 Li pz 98 -2.770234 6 Li s + 16 1.392652 1 Li py 10 1.181482 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.235738D-02 - MO Center= -9.5D-01, -1.8D+00, -9.6D-01, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.851317D-02 + MO Center= 3.6D-01, 2.2D-01, 3.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.975794 6 Li s 131 -13.108682 7 Li s - 73 -12.677082 5 Li s 14 7.286687 1 Li s - 76 -4.472626 5 Li pz 132 -4.486954 7 Li px - 103 -2.617671 6 Li px 105 -2.598591 6 Li pz - 98 -1.700857 6 Li s 104 -1.668654 6 Li py + 102 28.557966 6 Li s 14 -17.239832 1 Li s + 131 -6.047795 7 Li s 103 -5.294732 6 Li px + 105 -5.225724 6 Li pz 73 -4.821859 5 Li s + 53 3.859262 4 H s 33 3.736457 2 H s + 15 -3.470228 1 Li px 17 -2.867380 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820028D-02 - MO Center= -6.6D-01, -1.2D+00, -6.7D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.755748D-02 + MO Center= -1.7D+00, -4.3D-01, -1.5D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.519095 1 Li s 102 -7.163166 6 Li s - 16 -3.687484 1 Li py 15 2.547432 1 Li px - 75 2.380828 5 Li py 133 2.362965 7 Li py - 17 2.139191 1 Li pz 73 -1.558676 5 Li s - 105 1.434717 6 Li pz 103 1.420345 6 Li px + 102 25.448221 6 Li s 14 -20.356441 1 Li s + 131 -4.067341 7 Li s 103 -3.621690 6 Li px + 105 -3.592229 6 Li pz 16 -3.440898 1 Li py + 15 -3.349522 1 Li px 98 3.144032 6 Li s + 17 -2.124344 1 Li pz 132 -2.106862 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.751440D-02 - MO Center= 8.9D-01, -9.0D-01, 7.7D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.657523D-02 + MO Center= -4.3D-01, -2.1D+00, -4.8D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.674163 5 Li s 131 -8.052992 7 Li s - 15 -6.852934 1 Li px 17 6.864730 1 Li pz - 105 -4.769086 6 Li pz 103 4.593362 6 Li px - 74 -4.346920 5 Li px 134 4.169116 7 Li pz - 33 -1.632142 2 H s 53 1.604446 4 H s + 14 5.115006 1 Li s 98 -4.635878 6 Li s + 53 3.693793 4 H s 33 3.601615 2 H s + 16 -3.050558 1 Li py 131 -2.735138 7 Li s + 75 2.222416 5 Li py 133 2.220772 7 Li py + 69 -1.907155 5 Li s 127 -1.905182 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.619268D-02 - MO Center= 1.2D+00, -1.1D+00, 1.0D+00, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.566544D-02 + MO Center= 1.3D+00, -1.4D+00, 1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.906699 6 Li s 98 -7.629837 6 Li s - 53 4.726821 4 H s 33 4.696579 2 H s - 14 -4.403190 1 Li s 10 3.121808 1 Li s - 131 -2.916116 7 Li s 103 -2.800716 6 Li px - 69 -2.697279 5 Li s 127 -2.663110 7 Li s + 73 20.939851 5 Li s 131 -20.732422 7 Li s + 17 11.621427 1 Li pz 15 -11.195185 1 Li px + 134 6.112292 7 Li pz 74 -6.045649 5 Li px + 103 3.546333 6 Li px 105 -3.244340 6 Li pz + 33 -2.216111 2 H s 53 2.083355 4 H s - Vector 36 Occ=0.000000D+00 E=-2.559495D-02 - MO Center= -1.8D+00, -2.4D+00, -1.7D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.462908D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.895131 5 Li s 131 -50.911806 7 Li s - 17 20.596825 1 Li pz 15 -20.470613 1 Li px - 74 -8.128187 5 Li px 134 7.998533 7 Li pz - 76 7.945215 5 Li pz 132 -7.632894 7 Li px - 103 -3.478433 6 Li px 105 3.464518 6 Li pz + 73 49.122688 5 Li s 131 -49.098276 7 Li s + 17 19.103966 1 Li pz 15 -18.635535 1 Li px + 76 7.791399 5 Li pz 132 -7.651151 7 Li px + 134 6.896523 7 Li pz 74 -6.721520 5 Li px + 105 4.859381 6 Li pz 103 -4.574780 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.402587D-02 - MO Center= 2.0D-01, -1.4D+00, 3.5D-01, r^2= 8.0D+01 + Vector 37 Occ=0.000000D+00 E=-2.193085D-02 + MO Center= 4.5D-01, -1.2D+00, 4.0D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.901751 1 Li s 131 -19.605873 7 Li s - 73 -16.917715 5 Li s 102 -8.343396 6 Li s - 134 4.855618 7 Li pz 10 -4.653024 1 Li s - 74 4.323932 5 Li px 132 -3.613471 7 Li px - 17 3.476700 1 Li pz 76 -3.242597 5 Li pz + 14 46.002942 1 Li s 73 -22.996435 5 Li s + 131 -22.507307 7 Li s 74 5.785812 5 Li px + 134 5.785015 7 Li pz 76 -4.549565 5 Li pz + 132 -4.374094 7 Li px 10 -3.685301 1 Li s + 98 2.367069 6 Li s 15 1.813000 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.204200D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.8D+01 + Vector 38 Occ=0.000000D+00 E=-2.026339D-02 + MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.523906 6 Li s 73 -19.349308 5 Li s - 131 -18.388719 7 Li s 14 12.373729 1 Li s - 74 4.845542 5 Li px 134 4.733803 7 Li pz - 103 -4.278050 6 Li px 105 -4.231345 6 Li pz - 17 -3.616086 1 Li pz 76 -3.591393 5 Li pz + 102 23.671906 6 Li s 131 -12.410695 7 Li s + 73 -12.329583 5 Li s 10 5.397768 1 Li s + 103 -4.672083 6 Li px 105 -4.590366 6 Li pz + 98 -4.338745 6 Li s 15 -3.881816 1 Li px + 17 -3.794483 1 Li pz 134 3.213351 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.818945D-02 - MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.707482D-02 + MO Center= -9.2D-01, -1.5D+00, -9.3D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -77.942113 7 Li s 73 77.304072 5 Li s - 17 40.647533 1 Li pz 15 -39.972446 1 Li px - 134 15.210458 7 Li pz 74 -14.981037 5 Li px - 76 6.222117 5 Li pz 132 -6.080508 7 Li px - 75 -2.488241 5 Li py 133 2.448815 7 Li py + 73 77.448534 5 Li s 131 -77.240647 7 Li s + 17 40.528289 1 Li pz 15 -39.884833 1 Li px + 74 -15.411875 5 Li px 134 15.478269 7 Li pz + 76 5.994163 5 Li pz 132 -5.729773 7 Li px + 105 -1.516888 6 Li pz 103 1.467028 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.099729D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.819195D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.461611 5 Li s 131 -24.419521 7 Li s - 17 13.510524 1 Li pz 15 -13.334916 1 Li px - 127 -5.997387 7 Li s 69 5.934040 5 Li s - 13 4.710066 1 Li pz 11 -4.635490 1 Li px - 74 -3.682944 5 Li px 134 3.675860 7 Li pz + 131 -25.715531 7 Li s 73 25.379179 5 Li s + 17 14.323869 1 Li pz 15 -14.025048 1 Li px + 69 5.962405 5 Li s 127 -5.941284 7 Li s + 13 4.653446 1 Li pz 11 -4.606794 1 Li px + 134 4.062137 7 Li pz 74 -3.969555 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.169098D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.196353D-03 + MO Center= -1.0D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.945009 1 Li s 131 -14.710818 7 Li s - 73 -14.452435 5 Li s 98 6.053815 6 Li s - 10 -4.437764 1 Li s 102 -3.589899 6 Li s - 134 3.064763 7 Li pz 74 2.982564 5 Li px - 17 2.944523 1 Li pz 76 -2.939539 5 Li pz + 14 32.326204 1 Li s 73 -16.209493 5 Li s + 131 -15.319368 7 Li s 98 4.550582 6 Li s + 10 -4.021170 1 Li s 15 3.334570 1 Li px + 74 3.184178 5 Li px 76 -3.151961 5 Li pz + 134 3.082697 7 Li pz 132 -3.041628 7 Li px - Vector 42 Occ=0.000000D+00 E=-7.553303D-04 - MO Center= -8.6D-02, -1.9D+00, -1.4D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.138647D-03 + MO Center= -9.4D-02, -2.2D+00, -9.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.062484 1 Li s 73 -2.655209 5 Li s - 131 -2.574912 7 Li s 16 1.349501 1 Li py - 104 0.823854 6 Li py 12 -0.802574 1 Li py - 98 0.803034 6 Li s 150 -0.743348 8 H s - 100 -0.731563 6 Li py 71 -0.653353 5 Li py + 14 4.910010 1 Li s 73 -4.199482 5 Li s + 131 -3.818223 7 Li s 102 3.014991 6 Li s + 10 -1.463938 1 Li s 98 1.357710 6 Li s + 16 1.253020 1 Li py 76 -0.977376 5 Li pz + 132 -0.914138 7 Li px 150 -0.915031 8 H s - Vector 43 Occ=0.000000D+00 E= 8.495644D-03 - MO Center= -8.8D-01, -1.1D+00, -8.7D-01, r^2= 5.3D+01 + Vector 43 Occ=0.000000D+00 E= 8.345200D-03 + MO Center= 2.8D-01, 4.6D-01, 2.8D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.065509 1 Li s 102 -9.412356 6 Li s - 10 3.667900 1 Li s 98 2.702799 6 Li s - 53 -2.032779 4 H s 33 -1.992833 2 H s - 103 1.673692 6 Li px 105 1.610491 6 Li pz - 131 -1.514857 7 Li s 128 -1.446353 7 Li px + 102 20.012900 6 Li s 14 -17.052805 1 Li s + 103 -3.614792 6 Li px 105 -3.573581 6 Li pz + 10 -2.929607 1 Li s 98 -2.298328 6 Li s + 33 2.160393 2 H s 53 2.102946 4 H s + 127 -1.865299 7 Li s 69 -1.830039 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.247851D-02 - MO Center= -6.9D-01, -1.8D+00, -7.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.143388D-02 + MO Center= -3.2D-01, -5.2D-01, -2.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -1.392900 7 Li py 71 1.380301 5 Li py - 73 -1.098779 5 Li s 131 0.935830 7 Li s - 67 -0.921324 5 Li py 125 0.924471 7 Li py - 75 -0.846482 5 Li py 17 -0.828394 1 Li pz - 133 0.801363 7 Li py 15 0.667730 1 Li px + 102 17.668835 6 Li s 14 -14.386077 1 Li s + 98 3.880501 6 Li s 17 -3.250467 1 Li pz + 103 -3.211037 6 Li px 105 -3.068295 6 Li pz + 15 -2.869995 1 Li px 69 -2.842284 5 Li s + 127 -2.718421 7 Li s 72 -2.403956 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.303304D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276432D-02 + MO Center= -7.8D-01, -1.1D+00, -7.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.246354 5 Li s 131 -16.147477 7 Li s - 15 -12.566965 1 Li px 17 12.538773 1 Li pz - 74 -3.695850 5 Li px 134 3.660565 7 Li pz - 105 -3.389539 6 Li pz 127 -3.168536 7 Li s - 69 3.104683 5 Li s 103 3.088553 6 Li px + 131 -2.124573 7 Li s 73 2.028701 5 Li s + 15 -1.733051 1 Li px 17 1.655414 1 Li pz + 129 -1.455782 7 Li py 71 1.445724 5 Li py + 75 -0.986561 5 Li py 133 0.986546 7 Li py + 67 -0.952902 5 Li py 125 0.956360 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.582963D-02 - MO Center= 2.5D-01, -2.3D-01, 2.6D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.367995D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.531896 1 Li s 102 -16.770081 6 Li s - 131 -11.619439 7 Li s 73 -10.984097 5 Li s - 17 4.312781 1 Li pz 15 3.982181 1 Li px - 98 -3.771903 6 Li s 103 3.472322 6 Li px - 69 3.387432 5 Li s 105 3.338028 6 Li pz + 73 16.383285 5 Li s 131 -16.315405 7 Li s + 17 12.651294 1 Li pz 15 -12.485787 1 Li px + 74 -3.825175 5 Li px 134 3.818017 7 Li pz + 105 -3.244231 6 Li pz 127 -3.227998 7 Li s + 69 3.152605 5 Li s 103 3.160156 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.855738D-02 - MO Center= 1.3D-01, 1.0D+00, 1.3D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.821770D-02 + MO Center= 4.1D-01, -1.1D+00, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.363298 6 Li s 73 -20.792203 5 Li s - 131 -19.779560 7 Li s 14 10.343222 1 Li s - 103 -4.630357 6 Li px 105 -4.608132 6 Li pz - 76 -4.358085 5 Li pz 132 -4.170428 7 Li px - 74 3.062334 5 Li px 134 2.976914 7 Li pz + 14 35.824430 1 Li s 73 -22.862671 5 Li s + 131 -22.961145 7 Li s 102 10.408720 6 Li s + 76 -5.227099 5 Li pz 132 -5.178793 7 Li px + 134 3.438638 7 Li pz 74 3.338776 5 Li px + 10 -3.080640 1 Li s 17 2.293136 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.181613D-02 - MO Center= -8.0D-01, -1.6D+00, -7.5D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.182116D-02 + MO Center= -5.9D-01, -1.1D+00, -6.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.346284 6 Li s 14 -31.480229 1 Li s - 98 -9.248807 6 Li s 10 6.221584 1 Li s - 103 -5.760255 6 Li px 105 -5.585620 6 Li pz - 15 -4.940710 1 Li px 17 -4.841350 1 Li pz - 131 -3.358677 7 Li s 104 -3.258168 6 Li py + 102 42.922016 6 Li s 14 -33.655293 1 Li s + 98 -8.389348 6 Li s 103 -7.129533 6 Li px + 105 -7.041737 6 Li pz 15 -5.851595 1 Li px + 17 -5.750406 1 Li pz 10 5.573678 1 Li s + 73 -4.854588 5 Li s 131 -4.828112 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.704623D-02 - MO Center= 1.8D-01, -1.3D+00, 1.6D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.583379D-02 + MO Center= 1.3D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.457134 6 Li s 73 -7.560312 5 Li s - 131 -7.140946 7 Li s 105 -2.206158 6 Li pz - 103 -2.185915 6 Li px 104 -2.008658 6 Li py - 76 -1.953396 5 Li pz 132 -1.874567 7 Li px - 99 -1.434454 6 Li px 100 1.393646 6 Li py + 102 14.543970 6 Li s 131 -5.207385 7 Li s + 73 -4.838842 5 Li s 14 -4.304037 1 Li s + 103 -2.218256 6 Li px 105 -2.143176 6 Li pz + 100 1.739029 6 Li py 98 -1.663922 6 Li s + 104 -1.528891 6 Li py 132 -1.388213 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.954881D-02 - MO Center= -4.9D-01, -1.5D+00, -4.6D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.009364D-02 + MO Center= -5.0D-01, -1.5D+00, -5.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.584166 7 Li s 73 26.284763 5 Li s - 17 9.941009 1 Li pz 15 -9.754735 1 Li px - 69 -5.218783 5 Li s 127 5.212711 7 Li s - 76 4.178461 5 Li pz 132 -4.179112 7 Li px - 134 3.354065 7 Li pz 74 -3.239654 5 Li px + 73 29.315346 5 Li s 131 -29.086507 7 Li s + 17 11.235887 1 Li pz 15 -11.049192 1 Li px + 69 -5.712412 5 Li s 127 5.696559 7 Li s + 76 4.566245 5 Li pz 132 -4.458892 7 Li px + 134 3.788389 7 Li pz 74 -3.744936 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.161069D-02 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.187159D-02 + MO Center= -9.2D-01, -1.6D+00, -9.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.134485 5 Li s 131 -45.176967 7 Li s - 17 22.199976 1 Li pz 15 -21.787316 1 Li px - 134 8.639755 7 Li pz 74 -8.574557 5 Li px - 69 -7.717925 5 Li s 127 7.747063 7 Li s - 13 -6.443242 1 Li pz 11 6.321963 1 Li px + 73 44.905301 5 Li s 131 -44.792682 7 Li s + 17 22.328303 1 Li pz 15 -21.962035 1 Li px + 134 8.819886 7 Li pz 74 -8.763492 5 Li px + 69 -7.394216 5 Li s 127 7.380714 7 Li s + 13 -6.351134 1 Li pz 11 6.251852 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.111168D-02 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.078568D-02 + MO Center= -6.9D-01, -1.4D+00, -6.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.321447 1 Li py 16 -2.110815 1 Li py - 8 -1.236351 1 Li py 100 -0.916849 6 Li py - 133 0.864573 7 Li py 75 0.859977 5 Li py - 14 -0.827242 1 Li s 71 -0.815746 5 Li py - 129 -0.819700 7 Li py 11 -0.670000 1 Li px + 102 3.915925 6 Li s 12 -2.501990 1 Li py + 16 2.203787 1 Li py 131 -1.528931 7 Li s + 73 -1.517371 5 Li s 8 1.299718 1 Li py + 75 -1.003970 5 Li py 133 -1.002948 7 Li py + 100 0.963610 6 Li py 71 0.868653 5 Li py - Vector 53 Occ=0.000000D+00 E= 4.418123D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.447182D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.040994 1 Li s 131 -14.252029 7 Li s - 73 -13.844580 5 Li s 10 -5.067810 1 Li s - 98 -5.086391 6 Li s 53 3.575993 4 H s - 134 3.560305 7 Li pz 33 3.513369 2 H s - 74 3.450206 5 Li px 127 2.680747 7 Li s + 14 27.707591 1 Li s 73 -15.429441 5 Li s + 131 -15.270473 7 Li s 10 -5.079007 1 Li s + 98 -5.033897 6 Li s 33 3.762883 2 H s + 53 3.753719 4 H s 74 3.738631 5 Li px + 134 3.748070 7 Li pz 102 3.585363 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.363109D-02 - MO Center= -2.3D-01, -1.4D+00, -2.6D-01, r^2= 1.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.337521D-02 + MO Center= -2.3D-01, -1.5D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.049563 4 H s 14 -0.702569 1 Li s - 87 -0.692531 5 Li dyz 142 0.692767 7 Li dxy - 98 -0.630415 6 Li s 69 -0.599230 5 Li s - 113 -0.554825 6 Li dxy 116 0.550109 6 Li dyz - 10 0.519460 1 Li s 131 0.437596 7 Li s + 33 2.036068 2 H s 14 -1.825173 1 Li s + 98 -1.368024 6 Li s 10 1.170218 1 Li s + 127 -1.174466 7 Li s 73 1.077393 5 Li s + 53 1.025103 4 H s 87 0.791670 5 Li dyz + 142 -0.793003 7 Li dxy 131 0.679664 7 Li s - Vector 55 Occ=0.000000D+00 E= 5.685444D-02 - MO Center= 4.0D-02, -1.0D+00, -5.2D-02, r^2= 2.6D+01 + Vector 55 Occ=0.000000D+00 E= 5.645882D-02 + MO Center= -1.9D-02, -1.3D+00, -6.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.992253 6 Li s 53 9.226206 4 H s - 33 8.860460 2 H s 10 8.359304 1 Li s - 14 -8.075911 1 Li s 131 5.994190 7 Li s - 73 5.621956 5 Li s 69 -4.769189 5 Li s - 127 -4.564792 7 Li s 102 -3.256086 6 Li s + 14 10.664373 1 Li s 98 9.177132 6 Li s + 53 -8.758212 4 H s 33 -8.630364 2 H s + 10 -8.126801 1 Li s 69 4.997398 5 Li s + 127 4.921336 7 Li s 131 -4.470451 7 Li s + 73 -4.395686 5 Li s 99 -2.482750 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.005935D-02 - MO Center= -4.1D-01, -1.4D+00, -3.2D-01, r^2= 3.4D+01 + Vector 56 Occ=0.000000D+00 E= 6.045671D-02 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.641852 2 H s 73 11.501901 5 Li s - 53 -11.425762 4 H s 131 -11.356188 7 Li s - 17 6.993778 1 Li pz 15 -6.902375 1 Li px - 127 -6.511872 7 Li s 69 6.329818 5 Li s - 128 -2.487796 7 Li px 72 2.459080 5 Li pz + 73 12.052394 5 Li s 131 -11.998608 7 Li s + 33 11.529861 2 H s 53 -11.495750 4 H s + 17 7.273270 1 Li pz 15 -7.167371 1 Li px + 69 6.409089 5 Li s 127 -6.395021 7 Li s + 72 2.506958 5 Li pz 128 -2.477967 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.054109D-02 - MO Center= -4.2D-01, -6.7D-03, -4.2D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.306314D-02 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.441727 4 H s 33 6.220737 2 H s - 10 -4.261218 1 Li s 14 2.924724 1 Li s - 69 -2.140994 5 Li s 127 -2.037357 7 Li s - 150 -1.970725 8 H s 43 1.940982 3 H s - 11 -1.855025 1 Li px 13 -1.839625 1 Li pz + 53 10.013578 4 H s 33 9.934840 2 H s + 102 6.850020 6 Li s 10 -4.698487 1 Li s + 69 -3.385051 5 Li s 127 -3.319505 7 Li s + 73 -3.151831 5 Li s 131 -3.094788 7 Li s + 98 -2.814649 6 Li s 11 -2.210899 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.673836D-02 - MO Center= 2.0D-01, 5.3D-01, 2.2D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.822012D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.193853 6 Li s 53 8.090594 4 H s - 33 7.727818 2 H s 98 -3.986212 6 Li s - 73 -3.780487 5 Li s 131 -3.508854 7 Li s - 69 -2.757127 5 Li s 127 -2.568075 7 Li s - 43 -2.488328 3 H s 10 -2.119143 1 Li s + 102 5.541393 6 Li s 14 -3.136711 1 Li s + 150 -2.583372 8 H s 43 2.320479 3 H s + 33 -2.270692 2 H s 98 2.158019 6 Li s + 149 1.811946 8 H s 42 -1.734913 3 H s + 53 -1.581332 4 H s 73 -1.242935 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.409780D-02 - MO Center= -5.1D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.434603D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.123837 2 H s 53 -6.958371 4 H s - 131 -5.706339 7 Li s 73 5.476079 5 Li s - 17 2.780493 1 Li pz 15 -2.741907 1 Li px - 68 1.548758 5 Li pz 65 1.521792 5 Li s - 97 -1.512048 6 Li pz 124 -1.516580 7 Li px + 53 -6.953183 4 H s 33 6.838930 2 H s + 131 -5.727906 7 Li s 73 5.610731 5 Li s + 15 -2.809657 1 Li px 17 2.765720 1 Li pz + 68 1.542222 5 Li pz 124 -1.511579 7 Li px + 65 1.501742 5 Li s 123 -1.481700 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.185247D-02 - MO Center= -3.4D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.198179D-02 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.215313 7 Li s 69 10.130604 5 Li s - 33 7.486080 2 H s 53 -7.396620 4 H s - 13 6.270230 1 Li pz 11 -6.172062 1 Li px - 131 5.462427 7 Li s 73 -5.414915 5 Li s - 130 3.048360 7 Li pz 70 -2.999095 5 Li px + 69 10.210630 5 Li s 127 -10.139077 7 Li s + 53 -7.514697 4 H s 33 7.409414 2 H s + 11 -6.222131 1 Li px 13 6.212454 1 Li pz + 73 -5.574024 5 Li s 131 5.324540 7 Li s + 70 -3.025510 5 Li px 130 3.034210 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.531522D-02 - MO Center= 6.5D-02, 5.9D-01, 8.3D-02, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.539709D-02 + MO Center= 2.3D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.361853 6 Li s 150 -2.637346 8 H s - 43 2.243030 3 H s 98 2.177475 6 Li s - 73 -1.638185 5 Li s 53 -1.578022 4 H s - 149 1.577728 8 H s 42 -1.401691 3 H s - 10 -1.320306 1 Li s 131 -1.238917 7 Li s + 102 8.605745 6 Li s 14 -6.576501 1 Li s + 150 -3.481499 8 H s 43 3.394708 3 H s + 149 1.940788 8 H s 42 -1.929266 3 H s + 98 1.912559 6 Li s 10 -1.643350 1 Li s + 103 -1.252087 6 Li px 131 -1.214645 7 Li s - Vector 62 Occ=0.000000D+00 E= 1.007039D-01 - MO Center= -7.1D-01, -1.6D+00, -7.6D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007055D-01 + MO Center= -7.4D-01, -1.5D+00, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.787104 5 Li dxy 145 -0.776789 7 Li dyz - 28 0.385753 1 Li dyz 25 -0.375700 1 Li dxy - 143 0.297587 7 Li dxz 85 -0.295514 5 Li dxz - 86 0.294601 5 Li dyy 116 -0.286866 6 Li dyz - 144 -0.283640 7 Li dyy 113 0.271166 6 Li dxy + 84 0.954801 5 Li dxy 145 -0.956041 7 Li dyz + 28 0.409519 1 Li dyz 25 -0.400694 1 Li dxy + 116 -0.299850 6 Li dyz 113 0.292204 6 Li dxy + 142 -0.228802 7 Li dxy 87 0.213746 5 Li dyz + 127 0.163511 7 Li s 33 -0.151002 2 H s - Vector 63 Occ=0.000000D+00 E= 1.261309D-01 - MO Center= 1.9D-02, -1.2D+00, 7.9D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252207D-01 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.942388 2 H s 53 -3.922824 4 H s - 10 3.614487 1 Li s 94 1.976671 6 Li s - 102 1.781295 6 Li s 14 -1.470500 1 Li s - 95 -1.465119 6 Li px 97 -1.424013 6 Li pz - 124 1.209768 7 Li px 68 1.196634 5 Li pz + 33 -3.927973 2 H s 53 -3.915446 4 H s + 10 3.860646 1 Li s 14 -2.028261 1 Li s + 94 1.951773 6 Li s 95 -1.557866 6 Li px + 97 -1.529998 6 Li pz 68 1.235799 5 Li pz + 124 1.229433 7 Li px 11 0.965313 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.339361D-01 - MO Center= -3.7D-01, -1.5D+00, -6.3D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.336806D-01 + MO Center= -4.9D-01, -1.5D+00, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.310415 2 H s 53 -4.274136 4 H s - 13 -2.632291 1 Li pz 11 2.583224 1 Li px - 69 -2.216467 5 Li s 127 2.172749 7 Li s - 70 1.096441 5 Li px 130 -1.084230 7 Li pz - 65 1.008509 5 Li s 123 -0.996913 7 Li s + 53 -4.324628 4 H s 33 4.243854 2 H s + 13 -2.660087 1 Li pz 11 2.631102 1 Li px + 69 -2.243407 5 Li s 127 2.246364 7 Li s + 130 -1.128774 7 Li pz 70 1.120847 5 Li px + 65 1.013083 5 Li s 123 -1.000409 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.401012D-01 - MO Center= -8.7D-01, -1.7D+00, -6.6D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403769D-01 + MO Center= -7.5D-01, -1.5D+00, -7.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.049129 4 H s 33 3.894502 2 H s - 10 -2.253376 1 Li s 14 1.466619 1 Li s - 98 -1.169072 6 Li s 94 -1.041280 6 Li s - 102 -1.026386 6 Li s 11 -0.989690 1 Li px - 127 -0.928809 7 Li s 13 -0.790270 1 Li pz + 33 3.847467 2 H s 53 3.804435 4 H s + 10 -2.204561 1 Li s 94 -1.027324 6 Li s + 98 -1.013207 6 Li s 13 -0.968564 1 Li pz + 11 -0.944214 1 Li px 102 -0.871219 6 Li s + 69 -0.821728 5 Li s 127 -0.782836 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.438752D-01 - MO Center= -7.8D-01, -1.6D+00, -7.5D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.433479D-01 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.927917 6 Li s 73 -1.465793 5 Li s - 131 -1.387217 7 Li s 14 -0.930373 1 Li s - 84 -0.781995 5 Li dxy 145 -0.784208 7 Li dyz - 103 -0.610170 6 Li px 105 -0.604556 6 Li pz - 53 -0.588421 4 H s 98 0.574420 6 Li s + 102 2.824682 6 Li s 73 -1.259438 5 Li s + 131 -1.227979 7 Li s 84 -1.034780 5 Li dxy + 145 -1.027312 7 Li dyz 103 -0.480216 6 Li px + 105 -0.473457 6 Li pz 142 -0.453327 7 Li dxy + 25 0.450397 1 Li dxy 28 0.441655 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.672910D-01 - MO Center= -4.7D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668687D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.480730 6 Li s 73 -0.978617 5 Li s - 131 -0.934103 7 Li s 87 -0.901604 5 Li dyz - 142 -0.897571 7 Li dxy 145 0.758790 7 Li dyz - 84 0.745805 5 Li dxy 14 -0.447185 1 Li s - 43 -0.435475 3 H s 113 -0.418538 6 Li dxy + 102 1.972607 6 Li s 73 -1.220622 5 Li s + 131 -1.216179 7 Li s 87 -0.982805 5 Li dyz + 142 -0.970325 7 Li dxy 145 0.791019 7 Li dyz + 84 0.775110 5 Li dxy 14 0.620004 1 Li s + 113 -0.524834 6 Li dxy 116 -0.515046 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.835152D-01 - MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.828655D-01 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.081068 6 Li dyz 113 1.057523 6 Li dxy - 87 -0.686368 5 Li dyz 142 0.676799 7 Li dxy - 117 0.298730 6 Li dzz 112 -0.292645 6 Li dxx - 85 0.280191 5 Li dxz 86 -0.273970 5 Li dyy - 143 -0.273747 7 Li dxz 144 0.274264 7 Li dyy + 116 -1.149861 6 Li dyz 113 1.128091 6 Li dxy + 87 -0.837800 5 Li dyz 142 0.838160 7 Li dxy + 84 -0.278921 5 Li dxy 145 0.266722 7 Li dyz + 28 0.244403 1 Li dyz 25 -0.239377 1 Li dxy + 71 -0.152960 5 Li py 129 0.152271 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983503D-01 - MO Center= -2.5D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981606D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.403464 6 Li s 53 -2.336148 4 H s - 33 -2.310579 2 H s 69 -1.546956 5 Li s - 102 -1.541577 6 Li s 127 -1.518261 7 Li s - 99 -1.345134 6 Li px 101 -1.326759 6 Li pz - 14 1.222985 1 Li s 85 1.144244 5 Li dxz + 98 4.866363 6 Li s 33 -3.021323 2 H s + 53 -3.016301 4 H s 14 1.966808 1 Li s + 102 -1.724405 6 Li s 99 -1.485078 6 Li px + 101 -1.461188 6 Li pz 127 -1.374241 7 Li s + 69 -1.365862 5 Li s 85 1.118659 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.140240D-01 - MO Center= -2.2D-01, -1.3D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.136974D-01 + MO Center= -3.9D-02, -1.3D+00, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.590043 4 H s 33 12.209705 2 H s - 98 -9.395864 6 Li s 14 -5.529734 1 Li s - 94 -3.991416 6 Li s 69 -3.458145 5 Li s - 127 -3.341247 7 Li s 6 -2.874602 1 Li s - 65 -2.665605 5 Li s 123 -2.563848 7 Li s + 33 12.270973 2 H s 53 12.245948 4 H s + 98 -9.783598 6 Li s 94 -4.240157 6 Li s + 14 -3.819636 1 Li s 102 3.634363 6 Li s + 69 -3.268597 5 Li s 127 -3.269303 7 Li s + 6 -2.750995 1 Li s 65 -2.620095 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.244589D-01 - MO Center= 3.0D-01, -1.0D+00, 3.3D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221237D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.847104 6 Li s 14 -4.492747 1 Li s - 53 -3.351292 4 H s 33 -3.054522 2 H s - 73 2.194008 5 Li s 131 2.152568 7 Li s - 52 -1.687635 4 H s 32 -1.523146 2 H s - 99 -1.267538 6 Li px 94 1.259558 6 Li s + 14 5.071739 1 Li s 98 -3.035632 6 Li s + 131 -2.154287 7 Li s 73 -2.134056 5 Li s + 69 1.797965 5 Li s 127 1.798406 7 Li s + 115 1.275794 6 Li dyy 32 1.156387 2 H s + 52 1.159267 4 H s 10 -1.131283 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.346403D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.347670D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.289656 7 Li s 73 6.190010 5 Li s - 17 4.583407 1 Li pz 15 -4.503794 1 Li px - 69 2.822038 5 Li s 127 -2.831175 7 Li s - 33 2.368682 2 H s 53 -2.214805 4 H s - 32 1.585621 2 H s 52 -1.505685 4 H s + 73 6.307088 5 Li s 131 -6.271735 7 Li s + 17 4.621713 1 Li pz 15 -4.547542 1 Li px + 69 2.871342 5 Li s 127 -2.875089 7 Li s + 33 2.367107 2 H s 53 -2.354606 4 H s + 32 1.566127 2 H s 52 -1.564389 4 H s - Vector 73 Occ=0.000000D+00 E= 2.455749D-01 - MO Center= -9.2D-01, -1.7D+00, -9.4D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.460895D-01 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.785193 2 H s 53 -6.607498 4 H s - 73 -5.039829 5 Li s 131 5.019593 7 Li s - 69 2.821083 5 Li s 127 -2.822211 7 Li s - 52 -2.034820 4 H s 17 -2.002692 1 Li pz - 32 1.972597 2 H s 15 1.944199 1 Li px + 33 6.590984 2 H s 53 -6.620824 4 H s + 73 -5.203975 5 Li s 131 5.192140 7 Li s + 69 2.762445 5 Li s 127 -2.748931 7 Li s + 17 -2.096923 1 Li pz 15 2.067343 1 Li px + 32 1.941758 2 H s 52 -1.930164 4 H s - Vector 74 Occ=0.000000D+00 E= 2.539881D-01 - MO Center= -2.1D-01, -1.4D+00, -2.3D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519133D-01 + MO Center= -2.3D-01, -1.3D+00, -2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.519385 6 Li s 14 -1.175679 1 Li s - 113 -1.100336 6 Li dxy 25 -1.078882 1 Li dxy - 116 -1.078790 6 Li dyz 28 -1.063142 1 Li dyz - 98 0.832627 6 Li s 26 0.811165 1 Li dxz - 27 -0.787315 1 Li dyy 115 -0.753501 6 Li dyy + 102 2.118362 6 Li s 25 -1.544351 1 Li dxy + 28 -1.517449 1 Li dyz 113 -1.398521 6 Li dxy + 116 -1.382861 6 Li dyz 73 -0.955839 5 Li s + 131 -0.800185 7 Li s 8 -0.720919 1 Li py + 96 0.637379 6 Li py 105 -0.364701 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.764229D-01 - MO Center= -6.3D-02, -1.2D+00, -1.6D-01, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753777D-01 + MO Center= 1.1D-01, -1.3D+00, 8.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.810936 1 Li s 53 -5.356802 4 H s - 94 5.289078 6 Li s 52 -5.170813 4 H s - 33 -4.760062 2 H s 32 -4.723709 2 H s - 97 -3.379088 6 Li pz 68 3.306996 5 Li pz - 102 -3.244707 6 Li s 95 -3.220488 6 Li px + 14 6.935405 1 Li s 94 5.390598 6 Li s + 52 -4.714104 4 H s 32 -4.630840 2 H s + 53 -4.455458 4 H s 33 -4.336247 2 H s + 102 -4.125455 6 Li s 95 -3.661234 6 Li px + 97 -3.649830 6 Li pz 68 3.078490 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.782194D-01 - MO Center= -9.9D-01, -1.8D+00, -9.8D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.784347D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.520021 1 Li dyz 25 1.489083 1 Li dxy - 145 -0.965886 7 Li dyz 84 0.948414 5 Li dxy - 87 -0.665481 5 Li dyz 142 0.653364 7 Li dxy - 24 -0.363729 1 Li dxx 29 0.361308 1 Li dzz - 53 -0.329284 4 H s 33 0.290058 2 H s + 28 -1.587937 1 Li dyz 25 1.562823 1 Li dxy + 145 -1.065112 7 Li dyz 84 1.056596 5 Li dxy + 87 -0.709710 5 Li dyz 142 0.684816 7 Li dxy + 53 0.248892 4 H s 63 -0.196404 5 Li py + 121 0.196909 7 Li py 67 -0.191516 5 Li py - Vector 77 Occ=0.000000D+00 E= 2.806588D-01 - MO Center= -8.3D-01, -1.7D+00, -7.6D-01, r^2= 1.6D+01 + Vector 77 Occ=0.000000D+00 E= 2.807325D-01 + MO Center= -8.1D-01, -1.5D+00, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.394553 2 H s 53 -9.090618 4 H s - 32 6.035742 2 H s 52 -5.751765 4 H s - 95 3.500668 6 Li px 127 -3.422042 7 Li s - 69 3.254456 5 Li s 97 -3.238093 6 Li pz - 124 -3.188479 7 Li px 68 2.993905 5 Li pz + 33 9.296422 2 H s 53 -9.220874 4 H s + 32 5.934089 2 H s 52 -5.869800 4 H s + 97 -3.388309 6 Li pz 95 3.365272 6 Li px + 127 -3.378082 7 Li s 69 3.341360 5 Li s + 124 -3.219939 7 Li px 68 3.177628 5 Li pz - Vector 78 Occ=0.000000D+00 E= 2.999603D-01 - MO Center= -4.6D-01, -1.4D+00, -4.2D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.976130D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.781317 1 Li s 102 -11.699557 6 Li s - 10 -5.643575 1 Li s 6 -4.794486 1 Li s - 7 -3.738448 1 Li px 9 -3.745831 1 Li pz - 94 2.993100 6 Li s 95 -2.958903 6 Li px - 97 -2.959076 6 Li pz 98 2.847461 6 Li s + 14 15.704568 1 Li s 102 -11.522481 6 Li s + 10 -5.622772 1 Li s 6 -4.841828 1 Li s + 7 -3.945874 1 Li px 9 -3.865578 1 Li pz + 53 3.441385 4 H s 33 3.340722 2 H s + 114 2.874928 6 Li dxz 95 -2.837163 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.124869D-01 - MO Center= -6.2D-01, -1.6D+00, -6.2D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124925D-01 + MO Center= -6.2D-01, -1.5D+00, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.849703 2 H s 53 -6.772550 4 H s - 127 -6.063133 7 Li s 69 6.025509 5 Li s - 73 -5.381966 5 Li s 131 5.308939 7 Li s - 123 -3.642839 7 Li s 65 3.613033 5 Li s - 32 3.412153 2 H s 52 -3.342575 4 H s + 33 6.815166 2 H s 53 -6.786304 4 H s + 69 6.053901 5 Li s 127 -6.062923 7 Li s + 73 -5.274824 5 Li s 131 5.286292 7 Li s + 123 -3.647921 7 Li s 65 3.629752 5 Li s + 32 3.377546 2 H s 52 -3.360830 4 H s - Vector 80 Occ=0.000000D+00 E= 3.315896D-01 - MO Center= -3.8D-01, -7.9D-01, -3.3D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294106D-01 + MO Center= -4.2D-01, -5.6D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.659640 1 Li s 131 -6.468626 7 Li s - 73 -6.373609 5 Li s 10 -2.674793 1 Li s - 123 2.530364 7 Li s 65 2.474278 5 Li s - 26 2.002798 1 Li dxz 127 1.870557 7 Li s - 69 1.820049 5 Li s 102 1.770899 6 Li s + 14 11.247188 1 Li s 73 -6.567066 5 Li s + 131 -6.484650 7 Li s 10 -2.878641 1 Li s + 65 2.580993 5 Li s 123 2.536338 7 Li s + 26 1.943169 1 Li dxz 69 1.941065 5 Li s + 127 1.886524 7 Li s 68 1.601270 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.618318D-01 - MO Center= -1.1D-02, 8.3D-01, -8.5D-02, r^2= 2.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.582317D-01 + MO Center= 1.9D-01, 1.0D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.789485 6 Li s 14 -5.853401 1 Li s - 53 5.335995 4 H s 33 4.678266 2 H s - 73 -3.409312 5 Li s 98 -3.216600 6 Li s - 105 -2.017271 6 Li pz 103 -1.994020 6 Li px - 131 -1.966464 7 Li s 69 -1.697086 5 Li s + 102 10.257704 6 Li s 131 -4.763832 7 Li s + 73 -4.047736 5 Li s 33 3.105040 2 H s + 53 2.774335 4 H s 98 -2.719593 6 Li s + 103 -1.772862 6 Li px 105 -1.700765 6 Li pz + 94 -1.605677 6 Li s 95 1.367993 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.621112D-01 - MO Center= -3.9D-01, -1.4D+00, -4.7D-01, r^2= 1.7D+01 + Vector 82 Occ=0.000000D+00 E= 3.620730D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.721375 7 Li s 14 2.537345 1 Li s - 53 -2.290731 4 H s 102 1.525196 6 Li s - 33 -1.459422 2 H s 73 -1.218033 5 Li s - 69 1.118234 5 Li s 6 -1.099069 1 Li s - 10 -1.059436 1 Li s 127 1.047894 7 Li s + 14 6.399255 1 Li s 33 -4.690614 2 H s + 53 -4.592743 4 H s 73 -2.452176 5 Li s + 131 -2.336207 7 Li s 6 -2.253295 1 Li s + 127 2.259767 7 Li s 69 2.237582 5 Li s + 98 2.033885 6 Li s 10 -1.925835 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.631359D-01 - MO Center= 2.8D-01, 1.2D+00, 2.7D-01, r^2= 2.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.641185D-01 + MO Center= 1.4D-02, -3.3D-01, -2.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.450356 6 Li s 73 -5.794689 5 Li s - 131 -5.786667 7 Li s 10 -2.033336 1 Li s - 14 1.763165 1 Li s 94 -1.668552 6 Li s - 103 -1.563546 6 Li px 105 -1.532772 6 Li pz - 6 -1.502988 1 Li s 76 -1.280402 5 Li pz + 73 11.020654 5 Li s 102 -6.126085 6 Li s + 53 -5.581130 4 H s 131 -5.322307 7 Li s + 17 3.938173 1 Li pz 33 3.916375 2 H s + 15 -3.370541 1 Li px 97 -2.150105 6 Li pz + 52 -1.980198 4 H s 32 1.966169 2 H s - Vector 84 Occ=0.000000D+00 E= 3.638883D-01 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.642138D-01 + MO Center= -3.6D-01, -8.7D-01, -7.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.113556 5 Li s 131 -13.092960 7 Li s - 33 8.004410 2 H s 53 -7.409803 4 H s - 15 -5.853006 1 Li px 17 5.855211 1 Li pz - 32 3.193869 2 H s 52 -3.197200 4 H s - 95 2.580265 6 Li px 97 -2.506728 6 Li pz + 131 12.582280 7 Li s 73 -8.463921 5 Li s + 33 -6.682136 2 H s 53 5.626559 4 H s + 15 4.854736 1 Li px 17 -4.573102 1 Li pz + 102 -4.392177 6 Li s 32 -2.560256 2 H s + 52 2.549212 4 H s 95 -2.412888 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.715573D-01 - MO Center= -6.9D-01, -1.6D+00, -6.3D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.715946D-01 + MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.583741 1 Li s 10 2.421385 1 Li s - 94 -2.427879 6 Li s 102 -2.074170 6 Li s - 98 -2.042668 6 Li s 33 1.417583 2 H s - 6 1.190017 1 Li s 53 1.151502 4 H s - 127 -1.112003 7 Li s 69 -1.067544 5 Li s + 14 3.648643 1 Li s 94 -2.539316 6 Li s + 10 2.347101 1 Li s 98 -2.259690 6 Li s + 53 1.497517 4 H s 33 1.430549 2 H s + 73 -1.209939 5 Li s 6 1.174391 1 Li s + 131 -1.179609 7 Li s 69 -1.139994 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.733086D-01 - MO Center= -8.2D-01, -1.6D+00, -7.3D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731440D-01 + MO Center= -7.6D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.171498 7 Li py 67 1.152324 5 Li py - 121 0.837339 7 Li py 63 -0.821667 5 Li py - 129 0.714738 7 Li py 71 -0.701749 5 Li py - 28 0.537198 1 Li dyz 25 -0.526824 1 Li dxy - 124 0.331001 7 Li px 68 -0.315445 5 Li pz + 67 1.242130 5 Li py 125 -1.234853 7 Li py + 63 -0.886723 5 Li py 121 0.881361 7 Li py + 71 -0.756887 5 Li py 129 0.752626 7 Li py + 28 0.573653 1 Li dyz 25 -0.566969 1 Li dxy + 145 0.293365 7 Li dyz 84 -0.291587 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.867353D-01 - MO Center= -6.5D-01, -1.6D+00, -6.2D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862418D-01 + MO Center= -5.5D-01, -1.5D+00, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.530170 6 Li s 33 -2.669050 2 H s - 53 -2.666920 4 H s 94 -1.922948 6 Li s - 131 -1.880302 7 Li s 73 -1.783562 5 Li s - 115 1.587367 6 Li dyy 112 1.500629 6 Li dxx - 117 1.501470 6 Li dzz 127 1.218941 7 Li s + 102 4.224470 6 Li s 53 -2.592129 4 H s + 33 -2.572884 2 H s 73 -2.059233 5 Li s + 131 -2.066062 7 Li s 94 -2.026240 6 Li s + 115 1.671578 6 Li dyy 112 1.578434 6 Li dxx + 117 1.579630 6 Li dzz 69 1.193776 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.891543D-01 - MO Center= 3.9D-02, -1.2D+00, -2.8D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.891399D-01 + MO Center= 7.4D-02, -1.4D+00, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.831503 4 H s 33 2.629165 2 H s - 13 -0.911098 1 Li pz 11 0.889286 1 Li px - 51 -0.706970 4 H s 31 0.688682 2 H s - 101 -0.635830 6 Li pz 88 0.621066 5 Li dzz - 66 -0.597594 5 Li px 99 0.595246 6 Li px + 53 -2.792903 4 H s 33 2.776361 2 H s + 13 -0.912533 1 Li pz 11 0.905784 1 Li px + 31 0.697122 2 H s 51 -0.698006 4 H s + 101 -0.639697 6 Li pz 88 0.634717 5 Li dzz + 99 0.630433 6 Li px 141 -0.627697 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.931631D-01 - MO Center= 6.5D-01, -7.2D-01, 6.3D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922859D-01 + MO Center= 7.3D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.456750 6 Li py 92 -1.110645 6 Li py - 102 -1.037492 6 Li s 100 -1.018173 6 Li py - 104 0.554846 6 Li py 131 0.505080 7 Li s - 73 0.500377 5 Li s 95 -0.458376 6 Li px - 97 -0.442236 6 Li pz 8 -0.433171 1 Li py + 96 1.502530 6 Li py 102 1.276606 6 Li s + 92 -1.140598 6 Li py 100 -1.049210 6 Li py + 104 0.566571 6 Li py 131 -0.539075 7 Li s + 42 0.523104 3 H s 8 -0.503551 1 Li py + 73 -0.499346 5 Li s 43 -0.389643 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126355D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.125089D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.650801 1 Li py 12 -1.227753 1 Li py - 4 -1.189772 1 Li py 16 0.776364 1 Li py - 7 -0.450094 1 Li px 9 -0.432912 1 Li pz - 75 -0.390814 5 Li py 133 -0.391968 7 Li py - 129 0.368836 7 Li py 71 0.366632 5 Li py + 8 1.747737 1 Li py 12 -1.295694 1 Li py + 102 1.282025 6 Li s 4 -1.231880 1 Li py + 33 1.100321 2 H s 53 1.057718 4 H s + 16 0.818516 1 Li py 98 -0.564441 6 Li s + 95 0.490940 6 Li px 88 -0.463760 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.151189D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145391D-01 + MO Center= -1.5D-01, -1.4D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.827457 4 H s 33 5.717520 2 H s - 98 -3.411787 6 Li s 97 2.693501 6 Li pz - 95 2.669603 6 Li px 68 -2.180768 5 Li pz - 124 -2.140348 7 Li px 88 -2.117411 5 Li dzz - 141 -2.089647 7 Li dxx 14 2.012353 1 Li s + 33 5.681471 2 H s 53 5.663419 4 H s + 98 -3.347107 6 Li s 95 2.794289 6 Li px + 97 2.737388 6 Li pz 68 -2.274179 5 Li pz + 124 -2.268316 7 Li px 88 -2.217053 5 Li dzz + 141 -2.209844 7 Li dxx 14 2.181759 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.255676D-01 - MO Center= -2.0D-01, -1.2D+00, -1.8D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256357D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.389959 2 H s 53 -5.202788 4 H s - 95 3.064688 6 Li px 97 -3.042553 6 Li pz - 32 2.777110 2 H s 52 -2.717486 4 H s - 127 -2.261803 7 Li s 69 2.214369 5 Li s - 73 -2.224329 5 Li s 131 2.168667 7 Li s + 53 -5.302709 4 H s 33 5.257198 2 H s + 97 -3.092482 6 Li pz 95 3.033289 6 Li px + 32 2.744271 2 H s 52 -2.754796 4 H s + 131 2.302747 7 Li s 69 2.278660 5 Li s + 73 -2.289376 5 Li s 127 -2.271649 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.436974D-01 - MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446367D-01 + MO Center= -6.8D-01, -1.3D+00, -6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.743366 4 H s 33 5.696401 2 H s - 26 -5.181127 1 Li dxz 98 -4.050861 6 Li s - 68 -2.977204 5 Li pz 124 -2.951785 7 Li px - 88 -2.496363 5 Li dzz 141 -2.477074 7 Li dxx - 146 -2.441184 7 Li dzz 83 -2.406676 5 Li dxx + 33 -5.798161 2 H s 53 -5.775773 4 H s + 26 5.663658 1 Li dxz 98 4.450677 6 Li s + 68 3.032788 5 Li pz 124 2.991672 7 Li px + 88 2.533089 5 Li dzz 141 2.500866 7 Li dxx + 146 2.502046 7 Li dzz 7 2.484790 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.593050D-01 - MO Center= 7.5D-01, 3.8D+00, 7.7D-01, r^2= 6.2D+00 + Vector 94 Occ=0.000000D+00 E= 4.618680D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.298819 1 Li px 9 -1.303083 1 Li pz - 32 1.247744 2 H s 52 -1.233466 4 H s - 13 0.823685 1 Li pz 11 -0.807608 1 Li px - 53 -0.745333 4 H s 33 0.695723 2 H s - 131 -0.594870 7 Li s 69 0.587666 5 Li s + 32 2.347010 2 H s 52 -2.353587 4 H s + 9 -2.167981 1 Li pz 7 2.128307 1 Li px + 69 1.812903 5 Li s 127 -1.810054 7 Li s + 13 1.678736 1 Li pz 11 -1.654704 1 Li px + 33 1.553456 2 H s 53 -1.543533 4 H s - Vector 95 Occ=0.000000D+00 E= 4.700103D-01 - MO Center= -8.1D-01, -1.2D+00, -8.1D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.713003D-01 + MO Center= -5.2D-01, -1.5D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.014503 5 Li s 131 -7.047586 7 Li s - 33 -5.174906 2 H s 53 5.182339 4 H s - 69 -5.168999 5 Li s 127 5.193740 7 Li s - 32 -5.096516 2 H s 52 5.075784 4 H s - 7 -4.057437 1 Li px 9 4.049012 1 Li pz + 73 7.065632 5 Li s 131 -7.069175 7 Li s + 53 5.074955 4 H s 33 -5.035900 2 H s + 69 -4.929441 5 Li s 127 4.900368 7 Li s + 32 -4.678260 2 H s 52 4.692566 4 H s + 9 3.721245 1 Li pz 7 -3.650983 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.873220D-01 - MO Center= -4.0D-01, -5.4D-01, -3.9D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.914696D-01 + MO Center= -5.9D-01, -1.4D+00, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 3.370812 1 Li dzz 24 3.344624 1 Li dxx - 97 2.428744 6 Li pz 95 2.385419 6 Li px - 9 2.330486 1 Li pz 7 2.273365 1 Li px - 6 -1.986859 1 Li s 112 -1.916109 6 Li dxx - 117 -1.923191 6 Li dzz 102 1.884814 6 Li s + 24 3.699304 1 Li dxx 29 3.685484 1 Li dzz + 7 2.958717 1 Li px 9 2.870891 1 Li pz + 95 2.731474 6 Li px 97 2.661868 6 Li pz + 102 2.321490 6 Li s 112 -2.274817 6 Li dxx + 117 -2.229563 6 Li dzz 114 -2.096403 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.070881D-01 - MO Center= 5.9D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961320D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.362996 6 Li s 33 -4.664744 2 H s - 53 -4.629861 4 H s 94 2.326188 6 Li s - 99 -1.772673 6 Li px 101 -1.730561 6 Li pz - 10 -1.713646 1 Li s 68 1.488151 5 Li pz - 124 1.487640 7 Li px 112 -1.386091 6 Li dxx + 98 4.441173 6 Li s 53 -3.349879 4 H s + 33 -3.275416 2 H s 94 1.794282 6 Li s + 14 1.260435 1 Li s 99 -1.225460 6 Li px + 101 -1.202068 6 Li pz 6 1.092383 1 Li s + 102 -1.089892 6 Li s 68 1.017280 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.232195D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.701883 5 Li s 131 -3.682724 7 Li s + 68 -2.458447 5 Li pz 124 2.459080 7 Li px + 88 -2.405171 5 Li dzz 141 2.395356 7 Li dxx + 65 2.373497 5 Li s 123 -2.336304 7 Li s + 9 -2.099729 1 Li pz 7 2.076176 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.311595D-01 + MO Center= 3.3D-01, 1.0D+00, 3.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.156612 4 H s 33 7.094299 2 H s + 98 -5.476536 6 Li s 52 4.404807 4 H s + 32 4.382089 2 H s 112 -2.719965 6 Li dxx + 117 -2.714198 6 Li dzz 95 2.563883 6 Li px + 97 2.513071 6 Li pz 42 2.314397 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.355294D-01 + MO Center= 5.0D-01, 2.5D+00, 5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.979014 6 Li s 33 5.192004 2 H s + 53 5.159063 4 H s 14 -4.223241 1 Li s + 32 3.494075 2 H s 52 3.469862 4 H s + 149 3.101889 8 H s 98 -2.938930 6 Li s + 42 -2.903869 3 H s 150 -2.486368 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.140606D-01 + MO Center= 9.3D-02, -1.4D+00, 7.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.256682 2 H s 52 -9.296704 4 H s + 97 -3.744641 6 Li pz 95 3.665216 6 Li px + 53 -3.334108 4 H s 33 3.302573 2 H s + 65 3.294200 5 Li s 123 -3.280056 7 Li s + 68 3.053706 5 Li pz 124 -3.022752 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.323054D-01 + MO Center= 3.9D-02, -1.4D+00, 3.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.356703 2 H s 52 8.336382 4 H s + 94 -5.916337 6 Li s 68 -3.543029 5 Li pz + 124 -3.525682 7 Li px 6 -3.265457 1 Li s + 33 3.088821 2 H s 53 3.095960 4 H s + 95 3.062822 6 Li px 97 3.010429 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615826D-01 + MO Center= -2.3D-02, -1.4D+00, -3.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823184 2 H py 58 -0.821725 4 H py + 116 -0.439074 6 Li dyz 113 0.416220 6 Li dxy + 32 0.390990 2 H s 142 -0.365901 7 Li dxy + 87 0.354683 5 Li dyz 25 0.284106 1 Li dxy + 28 -0.279041 1 Li dyz 94 -0.202269 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948444D-01 + MO Center= -2.7D-02, -1.3D+00, -3.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838371 2 H py 58 0.837352 4 H py + 102 0.513133 6 Li s 142 -0.462845 7 Li dxy + 87 -0.458330 5 Li dyz 53 -0.446021 4 H s + 98 0.438878 6 Li s 96 -0.396320 6 Li py + 116 0.370883 6 Li dyz 14 -0.368666 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.572024D-01 + MO Center= -4.4D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.111668 2 H s 52 -3.107645 4 H s + 9 -1.721552 1 Li pz 7 1.681381 1 Li px + 29 -1.395663 1 Li dzz 24 1.376805 1 Li dxx + 97 -1.020337 6 Li pz 95 0.994509 6 Li px + 53 -0.880193 4 H s 33 0.870408 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.023502D-01 + MO Center= 1.3D-01, -1.4D+00, 1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.111043 2 H s 53 -1.112484 4 H s + 97 -1.063776 6 Li pz 95 1.047530 6 Li px + 112 -1.030094 6 Li dxx 117 1.033253 6 Li dzz + 32 1.012830 2 H s 52 -1.012911 4 H s + 65 -0.900366 5 Li s 123 0.899266 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.170457D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.401655 4 H s 32 2.363351 2 H s + 6 -2.150193 1 Li s 33 -1.759240 2 H s + 53 -1.746507 4 H s 102 -1.673742 6 Li s + 98 1.581216 6 Li s 14 1.398112 1 Li s + 7 -1.250445 1 Li px 9 -1.219182 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307977D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.340892 6 Li s 98 -1.371822 6 Li s + 53 1.174084 4 H s 33 1.142651 2 H s + 73 -0.925920 5 Li s 131 -0.924720 7 Li s + 148 -0.745587 8 H s 41 -0.731268 3 H s + 42 0.670983 3 H s 49 0.647428 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.527898D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.848983 3 H px 154 -0.849270 8 H px + 49 -0.844661 3 H pz 156 0.844581 8 H pz + 53 -0.303106 4 H s 33 0.294929 2 H s + 52 -0.264068 4 H s 32 0.260029 2 H s + 73 -0.156005 5 Li s 97 -0.155211 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.534837D-01 + MO Center= 8.1D-01, 4.5D+00, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179661 3 H py 155 -1.181963 8 H py + 102 -0.453186 6 Li s 94 -0.404130 6 Li s + 73 0.340130 5 Li s 131 0.327600 7 Li s + 52 0.292972 4 H s 32 0.268062 2 H s + 14 -0.221291 1 Li s 10 0.168321 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.766578D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.867701 5 Li s 123 1.867576 7 Li s + 69 1.091868 5 Li s 127 1.091849 7 Li s + 33 -1.033941 2 H s 53 -1.034381 4 H s + 98 -0.999166 6 Li s 94 -0.935130 6 Li s + 115 0.932233 6 Li dyy 86 -0.738052 5 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068077D+00 + MO Center= -6.6D-01, -1.5D+00, -5.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.953471 7 Li dyz 78 0.944356 5 Li dxy + 136 -0.897817 7 Li dxy 81 0.864957 5 Li dyz + 145 0.425888 7 Li dyz 84 -0.419888 5 Li dxy + 142 0.349647 7 Li dxy 87 -0.338070 5 Li dyz + 110 -0.310165 6 Li dyz 107 0.306683 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.073994D+00 + MO Center= -6.2D-01, -1.5D+00, -7.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.035511 5 Li dxy 139 1.003601 7 Li dyz + 81 0.838144 5 Li dyz 136 0.833549 7 Li dxy + 102 0.719607 6 Li s 84 -0.482250 5 Li dxy + 145 -0.469114 7 Li dyz 87 -0.336694 5 Li dyz + 142 -0.334627 7 Li dxy 14 -0.329829 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080484D+00 + MO Center= -8.1D-01, -1.5D+00, -6.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.847568 1 Li s 138 -0.665815 7 Li dyy + 80 -0.639024 5 Li dyy 140 0.591030 7 Li dzz + 14 -0.584887 1 Li s 77 0.581375 5 Li dxx + 137 0.520246 7 Li dxz 73 0.486894 5 Li s + 79 0.476980 5 Li dxz 131 0.419540 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.084669D+00 + MO Center= -6.3D-01, -1.5D+00, -8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.891792 7 Li s 73 1.877697 5 Li s + 17 0.867217 1 Li pz 15 -0.854024 1 Li px + 33 -0.765328 2 H s 53 0.749928 4 H s + 79 -0.728563 5 Li dxz 137 0.715183 7 Li dxz + 80 0.668611 5 Li dyy 138 -0.641922 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.095955D+00 + MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.005903 7 Li dyz 78 0.948318 5 Li dxy + 136 0.894384 7 Li dxy 81 -0.860011 5 Li dyz + 145 0.560693 7 Li dyz 84 -0.532233 5 Li dxy + 142 -0.423160 7 Li dxy 87 0.410868 5 Li dyz + 107 -0.396177 6 Li dxy 110 0.391251 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098603D+00 + MO Center= -5.1D-01, -1.5D+00, -7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.005547 5 Li dyz 136 -0.953956 7 Li dxy + 78 0.928325 5 Li dxy 139 0.893954 7 Li dyz + 84 -0.492638 5 Li dxy 87 0.486045 5 Li dyz + 145 -0.471470 7 Li dyz 142 0.459230 7 Li dxy + 110 0.340945 6 Li dyz 107 0.324407 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113109D+00 + MO Center= -7.3D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.078409 1 Li s 14 -3.787249 1 Li s + 10 2.209892 1 Li s 27 -1.374471 1 Li dyy + 73 1.360820 5 Li s 131 1.351351 7 Li s + 65 -1.221768 5 Li s 123 -1.205223 7 Li s + 79 -1.088774 5 Li dxz 102 1.065156 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121901D+00 + MO Center= 3.5D-01, -1.3D+00, 3.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.543302 6 Li s 33 -2.440475 2 H s + 53 -2.420678 4 H s 123 2.330871 7 Li s + 65 2.317679 5 Li s 98 2.222800 6 Li s + 102 -1.884653 6 Li s 115 -1.346693 6 Li dyy + 32 -1.197784 2 H s 52 -1.186983 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.125057D+00 + MO Center= -8.2D-02, -1.4D+00, -9.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.697482 2 H s 53 -3.709781 4 H s + 65 3.485289 5 Li s 123 -3.479451 7 Li s + 32 2.285250 2 H s 52 -2.291915 4 H s + 69 1.953484 5 Li s 127 -1.948337 7 Li s + 97 -1.343014 6 Li pz 95 1.316698 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.138196D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.310074 6 Li dxy 110 1.287691 6 Li dyz + 113 -0.784866 6 Li dxy 116 -0.769598 6 Li dyz + 102 0.720827 6 Li s 136 0.434454 7 Li dxy + 81 0.431869 5 Li dyz 131 -0.433215 7 Li s + 73 -0.423708 5 Li s 142 -0.314311 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151272D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.282065 6 Li dyz 107 1.254287 6 Li dxy + 116 0.661085 6 Li dyz 113 -0.641409 6 Li dxy + 81 -0.553441 5 Li dyz 136 0.551305 7 Li dxy + 142 -0.398862 7 Li dxy 87 0.396232 5 Li dyz + 19 -0.220245 1 Li dxy 22 0.193216 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152350D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.372627 1 Li dxy 22 1.353437 1 Li dyz + 25 -0.817952 1 Li dxy 28 -0.804270 1 Li dyz + 14 -0.366432 1 Li s 102 0.353349 6 Li s + 20 -0.252748 1 Li dxz 113 -0.246789 6 Li dxy + 21 0.239991 1 Li dyy 116 -0.232107 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.162322D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.844225 5 Li s 131 -1.830762 7 Li s + 69 -1.639856 5 Li s 127 1.636081 7 Li s + 123 1.343929 7 Li s 65 -1.335976 5 Li s + 13 -1.110626 1 Li pz 11 1.092177 1 Li px + 85 1.069179 5 Li dxz 9 -1.048401 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171549D+00 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.977686 1 Li s 108 1.627125 6 Li dxz + 94 1.616682 6 Li s 14 -1.217596 1 Li s + 114 -1.124630 6 Li dxz 112 -0.918278 6 Li dxx + 117 -0.896502 6 Li dzz 21 -0.884142 1 Li dyy + 24 -0.754728 1 Li dxx 10 -0.750405 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186334D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.861485 6 Li s 6 -4.382882 1 Li s + 14 2.542234 1 Li s 102 -1.805391 6 Li s + 115 -1.780442 6 Li dyy 10 -1.681959 1 Li s + 27 1.643462 1 Li dyy 117 -1.380486 6 Li dzz + 112 -1.360746 6 Li dxx 98 1.290265 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194522D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.418923 1 Li dyz 19 1.390065 1 Li dxy + 28 0.957487 1 Li dyz 25 -0.936848 1 Li dxy + 145 0.369097 7 Li dyz 84 -0.364488 5 Li dxy + 87 0.232349 5 Li dyz 142 -0.228039 7 Li dxy + 67 0.202687 5 Li py 125 -0.203153 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258362D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.962637 5 Li s 131 -1.960661 7 Li s + 17 1.185907 1 Li pz 15 -1.166562 1 Li px + 32 -0.926934 2 H s 52 0.928858 4 H s + 18 -0.906965 1 Li dxx 23 0.906316 1 Li dzz + 53 -0.878940 4 H s 33 0.874210 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.304139D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.444729 5 Li s 123 6.407972 7 Li s + 14 4.258042 1 Li s 94 -3.028451 6 Li s + 73 -1.984045 5 Li s 131 -1.978935 7 Li s + 86 -1.815563 5 Li dyy 144 -1.803797 7 Li dyy + 26 1.718499 1 Li dxz 83 -1.655077 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343626D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.518226 3 H s 148 -6.517203 8 H s + 49 2.842491 3 H pz 156 2.843854 8 H pz + 47 2.819244 3 H px 154 2.820601 8 H px + 42 1.046154 3 H s 149 -1.051167 8 H s + 14 1.039168 1 Li s 102 -0.906001 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390291D+00 + MO Center= -4.9D-01, -1.4D+00, -4.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.974569 7 Li s 65 4.847552 5 Li s + 6 2.455550 1 Li s 98 -2.245582 6 Li s + 146 -2.083049 7 Li dzz 83 -2.036517 5 Li dxx + 141 -1.918275 7 Li dxx 144 -1.912704 7 Li dyy + 86 -1.871051 5 Li dyy 88 -1.872882 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.422379D+00 + MO Center= -2.3D-01, -1.4D+00, -2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.433357 5 Li s 123 -11.448912 7 Li s + 88 -4.254391 5 Li dzz 141 4.248498 7 Li dxx + 83 -4.139186 5 Li dxx 146 4.145621 7 Li dzz + 86 -3.906627 5 Li dyy 144 3.906915 7 Li dyy + 53 2.277089 4 H s 33 -2.261682 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.470753D+00 + MO Center= -6.2D-01, -1.5D+00, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.060070 5 Li s 123 13.056278 7 Li s + 88 -5.249202 5 Li dzz 141 -5.239454 7 Li dxx + 83 -4.512545 5 Li dxx 146 -4.515395 7 Li dzz + 86 -4.431713 5 Li dyy 144 -4.428230 7 Li dyy + 6 4.047390 1 Li s 33 4.032025 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.503696D+00 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.146461 5 Li s 123 -11.120305 7 Li s + 88 -4.111268 5 Li dzz 141 4.091982 7 Li dxx + 83 -3.723677 5 Li dxx 146 3.722689 7 Li dzz + 86 -3.569262 5 Li dyy 144 3.559531 7 Li dyy + 80 -2.087037 5 Li dyy 138 2.082137 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529263D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.196435 6 Li s 6 11.032081 1 Li s + 112 -7.108645 6 Li dxx 117 -7.112302 6 Li dzz + 115 -6.449056 6 Li dyy 29 -3.975821 1 Li dzz + 24 -3.955439 1 Li dxx 27 -3.670422 1 Li dyy + 109 -3.628105 6 Li dyy 90 -3.481076 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585473D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.783194 1 Li s 94 -10.626539 6 Li s + 24 -7.527625 1 Li dxx 29 -7.533730 1 Li dzz + 27 -6.369617 1 Li dyy 112 4.546425 6 Li dxx + 117 4.529517 6 Li dzz 21 -3.779862 1 Li dyy + 115 3.758730 6 Li dyy 2 -3.557707 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.249898D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.992085 6 Li s 41 -1.427426 3 H s + 148 -1.431964 8 H s 73 -1.422737 5 Li s + 131 -1.396163 7 Li s 53 1.177357 4 H s + 33 1.160416 2 H s 40 1.121223 3 H s + 147 1.124729 8 H s 42 1.043016 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368454D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709888 3 H s 148 -3.702778 8 H s + 102 2.114743 6 Li s 42 -1.971630 3 H s + 149 1.972523 8 H s 14 -1.652866 1 Li s + 150 -1.369610 8 H s 43 1.335003 3 H s + 40 -1.100276 3 H s 147 1.096339 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421032D+00 + MO Center= -1.9D-02, -1.4D+00, -7.1D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.984691 2 H s 52 4.941241 4 H s + 31 -2.229811 2 H s 51 -2.209979 4 H s + 68 -1.641014 5 Li pz 124 -1.646463 7 Li px + 33 1.379636 2 H s 53 1.372123 4 H s + 95 1.334451 6 Li px 97 1.299246 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.437370D+00 + MO Center= 1.7D-02, -1.4D+00, -1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.962704 4 H s 32 4.915600 2 H s + 51 2.177464 4 H s 31 -2.157210 2 H s + 97 -1.683202 6 Li pz 95 1.641828 6 Li px + 68 1.469620 5 Li pz 124 -1.448446 7 Li px + 53 -1.410704 4 H s 33 1.393227 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236707D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.957731 6 Li s 41 -0.560909 3 H s + 148 -0.548442 8 H s 46 -0.518503 3 H pz + 153 0.520359 8 H pz 44 -0.514270 3 H px + 151 0.516087 8 H px 98 -0.438402 6 Li s + 73 -0.431059 5 Li s 131 -0.428128 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543975D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.761635 7 Li s 73 0.751996 5 Li s + 44 0.594483 3 H px 46 -0.590173 3 H pz + 151 0.590191 8 H px 153 -0.585850 8 H pz + 47 -0.285938 3 H px 49 0.283867 3 H pz + 154 -0.282514 8 H px 156 0.280406 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564416D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.397878 6 Li s 53 -1.140911 4 H s + 33 -1.131175 2 H s 45 -0.827603 3 H py + 152 -0.830774 8 H py 48 0.407739 3 H py + 155 0.407033 8 H py 99 -0.343760 6 Li px + 14 0.338711 1 Li s 101 -0.337611 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696309D+00 + MO Center= -1.9D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877090 2 H py 55 -0.877198 4 H py + 38 -0.551062 2 H py 58 0.551185 4 H py + 116 0.133145 6 Li dyz 113 -0.129327 6 Li dxy + 142 0.103288 7 Li dxy 87 -0.102010 5 Li dyz + 28 0.076161 1 Li dyz 25 -0.075046 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720380D+00 + MO Center= -2.5D-03, -1.4D+00, -1.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880906 2 H py 55 0.880333 4 H py + 38 -0.569200 2 H py 58 -0.568851 4 H py + 96 0.147653 6 Li py 142 0.135016 7 Li dxy + 87 0.134275 5 Li dyz 98 -0.128944 6 Li s + 53 0.124176 4 H s 113 -0.103144 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818564D+00 + MO Center= -7.8D-02, -1.4D+00, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474421 1 Li s 36 -0.841898 2 H pz + 54 -0.817164 4 H px 39 0.631448 2 H pz + 57 0.613086 4 H px 10 -0.602010 1 Li s + 9 0.582694 1 Li pz 7 0.572311 1 Li px + 32 -0.536105 2 H s 52 -0.517738 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.831361D+00 + MO Center= 2.3D-02, -1.4D+00, -5.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.939778 5 Li s 131 0.931924 7 Li s + 54 -0.912679 4 H px 36 0.884267 2 H pz + 52 -0.734352 4 H s 32 0.713368 2 H s + 57 0.691904 4 H px 39 -0.670108 2 H pz + 7 0.630657 1 Li px 9 -0.620503 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848388D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646392 8 H px 44 0.642538 3 H px + 153 0.641894 8 H pz 46 -0.638062 3 H pz + 47 -0.467114 3 H px 154 0.468784 8 H px + 49 0.463851 3 H pz 156 -0.465531 8 H pz + 73 0.071638 5 Li s 131 -0.066814 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.849129D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901633 3 H py 152 -0.897478 8 H py + 48 -0.655947 3 H py 155 0.652071 8 H py + 102 0.205327 6 Li s 73 -0.147783 5 Li s + 131 -0.143246 7 Li s 151 0.092398 8 H px + 14 0.089083 1 Li s 44 -0.089368 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.990457D+00 + MO Center= -1.3D-02, -1.4D+00, -5.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.198931 5 Li s 123 -1.181791 7 Li s + 56 -0.922498 4 H pz 34 0.908994 2 H px + 59 0.838706 4 H pz 37 -0.826500 2 H px + 73 -0.434226 5 Li s 131 0.433763 7 Li s + 86 -0.356447 5 Li dyy 144 0.351316 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999323D+00 + MO Center= 3.9D-02, -1.4D+00, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.863602 6 Li s 123 -1.294575 7 Li s + 65 -1.276887 5 Li s 34 0.817266 2 H px + 56 0.809611 4 H pz 115 -0.796165 6 Li dyy + 37 -0.747364 2 H px 59 -0.740356 4 H pz + 117 -0.611762 6 Li dzz 112 -0.607847 6 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.302402D+00 + MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.978168 5 Li s 94 2.991099 6 Li s + 123 2.980405 7 Li s 6 -1.386365 1 Li s + 33 -0.979029 2 H s 53 -0.980074 4 H s + 60 -0.910466 5 Li s 118 -0.911317 7 Li s + 89 -0.851909 6 Li s 32 -0.725016 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319807D+00 + MO Center= -7.1D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.220530 5 Li s 123 -3.229194 7 Li s + 60 -1.140420 5 Li s 118 1.144171 7 Li s + 61 0.922663 5 Li s 119 -0.925911 7 Li s + 73 0.861186 5 Li s 131 -0.860551 7 Li s + 86 -0.802702 5 Li dyy 144 0.804947 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.359603D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.352296 1 Li s 65 1.385396 5 Li s + 123 1.357016 7 Li s 1 -1.284875 1 Li s + 2 1.070555 1 Li s 102 -1.013456 6 Li s + 27 -0.840707 1 Li dyy 98 0.820562 6 Li s + 18 -0.771513 1 Li dxx 23 -0.772165 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420967D+00 + MO Center= 2.0D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757269 6 Li s 6 2.494094 1 Li s + 89 -1.236150 6 Li s 90 1.108101 6 Li s + 1 -0.823673 1 Li s 106 -0.733338 6 Li dxx + 111 -0.733454 6 Li dzz 102 0.693516 6 Li s + 115 -0.654997 6 Li dyy 27 -0.649875 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.038968D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.639818 3 H s 148 -1.641447 8 H s + 49 0.935314 3 H pz 156 0.934608 8 H pz + 47 0.927674 3 H px 154 0.926964 8 H px + 46 -0.822070 3 H pz 153 -0.821227 8 H pz + 44 -0.815357 3 H px 151 -0.814508 8 H px alpha - beta orbital overlaps @@ -239337,72 +371806,72 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.900 0.718 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.901 0.724 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.756 0.897 0.990 0.959 0.943 0.877 0.846 0.810 0.765 + overlap 0.968 0.730 0.897 0.990 0.921 0.895 0.892 0.771 0.741 0.531 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.700 0.697 0.638 0.711 0.674 0.977 0.612 0.681 0.768 0.627 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.690 0.727 0.564 0.725 0.815 0.975 0.923 0.589 0.671 0.606 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.898 0.720 0.928 0.637 0.862 0.844 0.793 0.890 0.857 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.641 0.758 0.615 0.789 0.739 0.713 0.797 0.760 0.735 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 - overlap 0.892 0.946 0.908 0.902 0.887 0.907 0.843 0.818 0.987 0.672 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.897 0.924 0.931 0.910 0.903 0.832 0.977 0.752 0.873 0.710 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.720 0.956 0.971 0.948 0.986 0.953 0.948 0.733 0.976 0.714 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.757 0.962 0.978 0.949 0.985 0.963 0.745 0.980 0.960 0.719 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.972 0.958 0.973 0.963 0.987 0.994 0.995 0.949 0.947 + overlap 0.972 0.960 0.961 0.973 0.966 0.987 0.994 0.995 0.936 0.932 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.834 0.826 0.995 0.996 0.950 0.929 0.948 0.952 0.912 + overlap 0.986 0.841 0.832 0.996 0.996 0.950 0.957 0.975 0.951 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.783 0.873 0.921 0.973 0.760 0.895 0.987 0.810 0.942 0.890 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.825 0.779 0.914 0.762 0.549 0.859 0.987 0.842 0.992 0.873 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.912 0.978 0.996 0.996 0.991 0.993 0.998 0.986 0.985 + overlap 0.995 0.877 0.903 0.989 0.989 0.972 0.972 0.858 0.997 0.858 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.945 0.946 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.992 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.970 0.879 0.889 0.908 0.651 0.879 0.911 0.817 0.892 + overlap 0.995 0.972 0.884 0.894 0.913 0.660 0.881 0.933 0.860 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.776 0.763 0.856 0.968 0.995 0.771 0.998 0.998 0.981 1.000 + overlap 0.771 0.762 0.859 0.969 0.997 0.769 0.998 0.998 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.932 0.925 0.986 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.936 0.930 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 @@ -239422,13 +371891,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60677057 y = -2.01815724 z = -0.61390681 + x = -0.56982232 y = -1.99759303 z = -0.57373184 moments of inertia (a.u.) ------------------ - 623.077410202551 -88.046405431281 216.832974004549 - -88.046405431281 722.623183681746 -87.156078114645 - 216.832974004549 -87.156078114645 615.960675856431 + 620.358025708655 -61.304109575862 210.557426053385 + -61.304109575862 734.640956670215 -59.760143291055 + 210.557426053385 -59.760143291055 612.473990178437 Multipole analysis of the density --------------------------------- @@ -239437,20 +371906,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.264919 4.894629 1.821877 -6.451586 - 1 0 1 0 -2.124944 11.269327 7.275646 -20.669918 - 1 0 0 1 0.220905 4.887776 1.855667 -6.522539 + 1 1 0 0 0.370746 4.798780 1.628802 -6.056836 + 1 0 1 0 -2.507644 10.524988 7.417579 -20.450212 + 1 0 0 1 0.334373 4.777104 1.650583 -6.093314 - 2 2 0 0 3.827998 -94.658402 -68.333158 166.819558 - 2 1 1 0 0.428491 -41.885862 -29.581638 71.895991 - 2 1 0 1 -17.983886 36.198625 34.517649 -88.700159 - 2 0 2 0 -11.113235 -144.334783 -122.359540 255.581087 - 2 0 1 1 0.416879 -41.904638 -29.834504 72.156021 - 2 0 0 2 4.365208 -96.192964 -69.794410 170.352582 + 2 2 0 0 4.073094 -95.339273 -68.474125 167.886492 + 2 1 1 0 -0.492725 -33.878664 -23.993733 57.379672 + 2 1 0 1 -17.770877 35.327686 34.341247 -87.439810 + 2 0 2 0 -9.871899 -140.599815 -124.925129 255.653044 + 2 0 1 1 -0.519387 -33.668448 -23.960407 57.109468 + 2 0 0 2 4.732458 -96.920633 -69.962633 171.615724 Line search: - step= 1.00 grad=-3.2D-06 hess= 1.1D-06 energy= -29.708987 mode=accept - new step= 1.00 predicted energy= -29.708987 + step= 1.00 grad=-9.1D-08 hess= 6.9D-07 energy= -29.708943 mode=accept + new step= 1.00 predicted energy= -29.708943 -------- Step 58 @@ -239464,14 +371933,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12949957 -1.84178097 -1.12109792 - 2 h 1.0000 -1.15865285 -1.24805691 1.05914006 - 3 h 1.0000 0.63976208 4.42153018 0.66094666 - 4 h 1.0000 1.04525849 -1.25019409 -1.18986974 - 5 li 3.0000 1.61394618 -1.62002135 -3.11509082 - 6 li 3.0000 0.87544661 -0.73076982 0.84637016 - 7 li 3.0000 -3.07928285 -1.63154898 1.64954930 - 8 h 1.0000 1.21776841 4.61103404 1.23901177 + 1 li 3.0000 -1.14570154 -1.56092220 -1.13869573 + 2 h 1.0000 -1.10662270 -1.38826516 1.11304998 + 3 h 1.0000 0.52941682 4.55946846 0.54390565 + 4 h 1.0000 1.10249162 -1.36952229 -1.13501354 + 5 li 3.0000 1.61434062 -1.48584364 -3.11062717 + 6 li 3.0000 0.99055475 -1.21603899 0.96636801 + 7 li 3.0000 -3.07413694 -1.50318472 1.65625352 + 8 h 1.0000 1.11440388 4.67450065 1.13371876 Atomic Mass ----------- @@ -239480,13 +371949,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5570192823 + Effective nuclear repulsion energy (a.u.) 15.5100267890 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4515864470 -20.6699175827 -6.5225386590 + -6.0568358438 -20.4502121209 -6.0933142339 NWChem DFT Module @@ -239506,7 +371975,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708987354626 + Total DFT energy = -29.708942513355 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -239524,26 +372053,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.134445 -3.480461 -2.118568 0.000018 0.000005 -0.000041 - 2 h -2.189536 -2.358486 2.001484 0.000005 0.000043 -0.000004 - 3 h 1.208975 8.355480 1.249008 -0.000120 -0.000113 -0.000124 - 4 h 1.975252 -2.362524 -2.248528 -0.000078 -0.000016 -0.000009 - 5 li 3.049916 -3.061396 -5.886668 -0.000007 0.000014 0.000072 - 6 li 1.654354 -1.380955 1.599408 0.000090 -0.000032 -0.000024 - 7 li -5.819001 -3.083181 3.117196 -0.000030 -0.000025 0.000003 - 8 h 2.301249 8.713591 2.341393 0.000122 0.000124 0.000127 + 1 li -2.165062 -2.949715 -2.151823 0.000033 0.000022 -0.000016 + 2 h -2.091214 -2.623441 2.103359 -0.000004 -0.000039 -0.000002 + 3 h 1.000453 8.616146 1.027833 -0.000007 -0.000015 -0.000007 + 4 h 2.083407 -2.588022 -2.144865 -0.000019 0.000040 0.000014 + 5 li 3.050661 -2.807837 -5.878233 -0.000024 -0.000020 0.000001 + 6 li 1.871877 -2.297980 1.826171 0.000024 -0.000040 0.000017 + 7 li -5.809276 -2.840607 3.129865 -0.000004 0.000018 -0.000007 + 8 h 2.105918 8.833525 2.142418 0.000001 0.000035 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.27 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.01 | 4.28 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -29.70898735 -2.1D-06 0.00013 0.00007 0.00457 0.00852 3486.1 +@ 58 -29.70894251 5.9D-07 0.00004 0.00002 0.00206 0.00565 254.8 ok ok @@ -239578,9 +372107,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -239604,7 +372133,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -239616,1953 +372145,3178 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3415.3 - Time prior to 1st pass: 3415.3 + Time after variat. SCF: 254.9 + Time prior to 1st pass: 254.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089863818 -4.53D+01 3.71D-05 1.71D-06 3418.8 - 1.40D-05 1.77D-06 - d= 0,ls=0.0,diis 2 -29.7089864945 -1.13D-07 1.17D-04 6.36D-07 3422.2 - 1.19D-05 2.60D-07 - d= 0,ls=0.0,diis 3 -29.7089707047 1.58D-05 9.76D-05 5.68D-06 3425.6 - 7.73D-06 1.85D-06 - d= 0,ls=0.0,diis 4 -29.7089879129 -1.72D-05 1.15D-05 8.94D-08 3428.9 - 1.36D-06 3.53D-08 - d= 0,ls=0.0,diis 5 -29.7089881485 -2.36D-07 3.94D-06 3.89D-09 3432.3 - 8.71D-07 1.39D-09 + d= 0,ls=0.0,diis 1 -29.7089423547 -4.52D+01 3.68D-05 6.74D-08 255.2 + 3.47D-06 4.54D-08 + d= 0,ls=0.0,diis 2 -29.7089404808 1.87D-06 3.92D-05 6.57D-07 255.4 + 3.20D-06 2.22D-07 + d= 0,ls=0.0,diis 3 -29.7089422748 -1.79D-06 9.93D-06 6.63D-08 255.6 + 1.08D-06 2.11D-08 + d= 0,ls=0.0,diis 4 -29.7089424740 -1.99D-07 9.23D-07 5.70D-10 255.8 + 3.05D-07 4.68D-10 - Total DFT energy = -29.708988148517 - One electron energy = -69.922785526186 - Coulomb energy = 30.485645723673 - Exchange-Corr. energy = -5.829967138977 - Nuclear repulsion energy = 15.558118792973 + Total DFT energy = -29.708942474028 + One electron energy = -69.836404763798 + Coulomb energy = 30.447189747798 + Exchange-Corr. energy = -5.829932038117 + Nuclear repulsion energy = 15.510204580089 - Numeric. integr. density = 14.999999166647 + Numeric. integr. density = 15.000000509201 - Total iterative time = 17.0s + Total iterative time = 0.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781690D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 + Vector 1 Occ=1.000000D+00 E=-1.781772D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587439 5 Li s 61 0.434845 5 Li s + 118 0.587395 7 Li s 119 0.434897 7 Li s + 123 0.087283 7 Li s 131 -0.061474 7 Li s + 33 0.051445 2 H s 141 -0.043920 7 Li dxx + 146 -0.038931 7 Li dzz 144 -0.036486 7 Li dyy + 98 -0.028185 6 Li s 32 0.026247 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781552D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 + Vector 2 Occ=1.000000D+00 E=-1.781693D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587437 7 Li s 119 0.434861 7 Li s + 60 0.587392 5 Li s 61 0.434911 5 Li s + 65 0.087203 5 Li s 73 -0.062048 5 Li s + 53 0.051157 4 H s 88 -0.043942 5 Li dzz + 83 -0.038808 5 Li dxx 86 -0.036459 5 Li dyy + 98 -0.027334 6 Li s 52 0.026197 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772217D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772267D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434259 6 Li s + 89 0.587490 6 Li s 90 0.434228 6 Li s + 94 0.074437 6 Li s 33 0.046022 2 H s + 53 0.046089 4 H s 112 -0.045044 6 Li dxx + 117 -0.045007 6 Li dzz 115 -0.037092 6 Li dyy + 102 -0.033445 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751879D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751858D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588285 1 Li s 2 0.429681 1 Li s + 1 0.588283 1 Li s 2 0.429697 1 Li s + 6 0.117914 1 Li s 24 -0.054032 1 Li dxx + 29 -0.054034 1 Li dzz 27 -0.045348 1 Li dyy + 14 -0.036062 1 Li s 98 -0.026289 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.417614D-01 - MO Center= 9.2D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365856D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246386 3 H s 148 0.247047 8 H s - 102 0.213386 6 Li s 42 0.199443 3 H s - 40 0.182391 3 H s 147 0.181786 8 H s - 149 0.179206 8 H s + 41 0.247049 3 H s 148 0.247490 8 H s + 42 0.192736 3 H s 40 0.182200 3 H s + 147 0.181861 8 H s 149 0.182597 8 H s + 102 0.146362 6 Li s 73 -0.068941 5 Li s + 131 -0.067448 7 Li s 98 0.055460 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918492D-01 - MO Center= -9.3D-02, -1.3D+00, -1.4D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.918974D-01 + MO Center= -6.2D-02, -1.4D+00, -7.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.315832 4 H s 32 0.309220 2 H s - 94 0.234569 6 Li s 6 0.189138 1 Li s - 51 0.167971 4 H s 31 0.164224 2 H s + 32 0.311434 2 H s 52 0.312372 4 H s + 94 0.232031 6 Li s 6 0.189725 1 Li s + 31 0.165999 2 H s 51 0.166483 4 H s + 102 -0.120664 6 Li s 30 0.113941 2 H s + 50 0.114257 4 H s 65 0.095152 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.651647D-01 - MO Center= -1.5D-01, -1.3D+00, -1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652376D-01 + MO Center= -8.2D-02, -1.4D+00, -8.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.331065 2 H s 52 -0.325114 4 H s - 31 0.187513 2 H s 51 -0.184466 4 H s - 73 0.157386 5 Li s 131 -0.156819 7 Li s + 32 0.326998 2 H s 52 -0.326279 4 H s + 31 0.186345 2 H s 51 -0.185964 4 H s + 73 0.160414 5 Li s 131 -0.159924 7 Li s + 65 -0.145341 5 Li s 123 0.145720 7 Li s + 30 0.122469 2 H s 50 -0.122198 4 H s - Vector 8 Occ=1.000000D+00 E=-1.612241D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.613403D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283895 6 Li s 10 0.259374 1 Li s - 65 0.230678 5 Li s 123 0.229664 7 Li s - 6 0.227400 1 Li s 69 0.217939 5 Li s - 127 0.215553 7 Li s 98 -0.164169 6 Li s + 102 -0.279450 6 Li s 10 0.254386 1 Li s + 65 0.230468 5 Li s 123 0.230596 7 Li s + 6 0.226702 1 Li s 69 0.217218 5 Li s + 127 0.217106 7 Li s 98 -0.160285 6 Li s + 7 -0.156471 1 Li px 9 -0.154032 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471186D-01 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471699D-01 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.319904 5 Li s 123 -0.316383 7 Li s - 73 0.298467 5 Li s 131 -0.294664 7 Li s - 69 0.221385 5 Li s 127 -0.217153 7 Li s - 68 -0.171322 5 Li pz 124 0.170794 7 Li px - 53 -0.156556 4 H s 33 0.154690 2 H s + 65 0.318146 5 Li s 123 -0.318790 7 Li s + 73 0.292356 5 Li s 131 -0.293433 7 Li s + 69 0.219502 5 Li s 127 -0.220305 7 Li s + 124 0.179187 7 Li px 68 -0.177193 5 Li pz + 53 -0.159303 4 H s 33 0.157964 2 H s - Vector 10 Occ=0.000000D+00 E=-1.322515D-01 - MO Center= 2.2D-01, -1.2D+00, 1.9D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325296D-01 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.194772 1 Li s 102 -0.540801 6 Li s - 98 -0.535647 6 Li s 73 -0.417956 5 Li s - 131 -0.418829 7 Li s 10 0.384961 1 Li s - 69 -0.383756 5 Li s 127 -0.384692 7 Li s - 6 0.264926 1 Li s 94 -0.242618 6 Li s + 14 1.206180 1 Li s 102 -0.589732 6 Li s + 98 -0.555331 6 Li s 73 -0.400465 5 Li s + 131 -0.400324 7 Li s 10 0.394742 1 Li s + 69 -0.382736 5 Li s 127 -0.382049 7 Li s + 6 0.255910 1 Li s 94 -0.223301 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.209034D-01 - MO Center= -2.8D-01, -1.8D+00, -3.0D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207195D-01 + MO Center= -3.2D-01, -1.9D+00, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.569204 6 Li s 102 0.319308 6 Li s - 33 -0.292520 2 H s 53 -0.290009 4 H s - 100 -0.256573 6 Li py 73 -0.236604 5 Li s - 131 -0.237568 7 Li s 14 0.177659 1 Li s - 43 -0.174167 3 H s 8 -0.168470 1 Li py + 98 0.519865 6 Li s 14 0.362699 1 Li s + 53 -0.300531 4 H s 73 -0.298610 5 Li s + 33 -0.295743 2 H s 131 -0.291188 7 Li s + 102 0.263955 6 Li s 100 -0.261716 6 Li py + 8 -0.159282 1 Li py 71 -0.158947 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.170015D-01 - MO Center= 3.6D-01, -7.0D-01, 3.6D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177284D-01 + MO Center= 4.8D-01, -9.9D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.369236 6 Li s 131 -0.547936 7 Li s - 73 -0.489047 5 Li s 98 0.401053 6 Li s - 94 0.306044 6 Li s 10 0.259143 1 Li s - 53 -0.247067 4 H s 33 -0.222251 2 H s - 99 0.217930 6 Li px 101 0.197560 6 Li pz + 102 1.471416 6 Li s 131 -0.544725 7 Li s + 73 -0.534944 5 Li s 98 0.447104 6 Li s + 94 0.251962 6 Li s 14 -0.232740 1 Li s + 33 -0.226434 2 H s 53 -0.223384 4 H s + 10 0.211944 1 Li s 99 0.206477 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.139330D-01 - MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.140011D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.626868 5 Li s 131 -1.608656 7 Li s - 17 0.705597 1 Li pz 15 -0.688531 1 Li px - 33 0.402447 2 H s 53 -0.387788 4 H s - 70 0.337700 5 Li px 130 -0.334178 7 Li pz - 101 -0.329496 6 Li pz 99 0.312238 6 Li px + 73 1.630665 5 Li s 131 -1.626822 7 Li s + 17 0.689726 1 Li pz 15 -0.678147 1 Li px + 33 0.404143 2 H s 53 -0.405616 4 H s + 70 0.347876 5 Li px 130 -0.347234 7 Li pz + 101 -0.323381 6 Li pz 99 0.316352 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.837411D-02 - MO Center= -8.2D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.838416D-02 + MO Center= -8.0D-01, -1.5D+00, -7.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.395947 5 Li py 129 -0.397663 7 Li py - 131 -0.284214 7 Li s 73 0.261520 5 Li s - 67 0.196232 5 Li py 125 -0.196021 7 Li py - 75 0.192349 5 Li py 133 -0.193103 7 Li py + 71 0.423272 5 Li py 129 -0.423765 7 Li py + 131 -0.305204 7 Li s 73 0.299583 5 Li s + 133 -0.213987 7 Li py 75 0.212583 5 Li py + 67 0.208268 5 Li py 125 -0.208922 7 Li py + 15 -0.115221 1 Li px 17 0.114016 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.556185D-02 - MO Center= 2.8D-01, -4.9D-01, 2.6D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644839D-02 + MO Center= 7.7D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.008295 4 H s 33 -1.001185 2 H s - 14 0.937586 1 Li s 10 -0.733683 1 Li s - 43 0.672214 3 H s 100 -0.609892 6 Li py - 150 -0.589325 8 H s 98 0.562887 6 Li s - 99 -0.509575 6 Li px 101 -0.502951 6 Li pz + 14 1.970155 1 Li s 102 -1.858961 6 Li s + 100 -0.912697 6 Li py 98 0.843985 6 Li s + 33 -0.693984 2 H s 53 -0.695115 4 H s + 104 -0.655173 6 Li py 43 0.542728 3 H s + 150 -0.501421 8 H s 10 -0.472461 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.362758D-02 - MO Center= 6.8D-01, -7.4D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396410D-02 + MO Center= 3.5D-01, -9.0D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.583017 1 Li s 98 1.207778 6 Li s - 131 -0.963526 7 Li s 73 -0.922931 5 Li s - 100 -0.913530 6 Li py 102 -0.887233 6 Li s - 104 -0.660419 6 Li py 16 0.551703 1 Li py - 10 -0.486376 1 Li s 12 0.466287 1 Li py + 14 1.744320 1 Li s 73 -1.132182 5 Li s + 131 -1.135706 7 Li s 33 0.557201 2 H s + 53 0.556326 4 H s 128 -0.481028 7 Li px + 72 -0.477320 5 Li pz 76 -0.395235 5 Li pz + 132 -0.395614 7 Li px 70 -0.331675 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.876418D-02 - MO Center= 6.3D-01, -7.6D-01, 8.1D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.840324D-02 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.511131 5 Li s 131 -2.199005 7 Li s - 33 -1.731642 2 H s 53 1.728686 4 H s - 15 -1.091004 1 Li px 17 0.929590 1 Li pz - 101 0.754695 6 Li pz 103 -0.736396 6 Li px - 105 0.722946 6 Li pz 99 -0.691988 6 Li px + 73 2.327597 5 Li s 131 -2.289061 7 Li s + 33 -1.787265 2 H s 53 1.779966 4 H s + 15 -1.100496 1 Li px 17 1.096431 1 Li pz + 101 0.737094 6 Li pz 99 -0.722348 6 Li px + 105 0.621544 6 Li pz 103 -0.615857 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.838156D-02 - MO Center= -4.0D-01, -6.7D-01, -5.9D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.668244D-02 + MO Center= -1.4D+00, -9.0D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.258534 1 Li s 102 -2.710670 6 Li s - 131 -2.065158 7 Li s 73 -1.623156 5 Li s - 17 1.225923 1 Li pz 15 1.051954 1 Li px - 10 -0.970717 1 Li s 43 0.712436 3 H s - 150 -0.659546 8 H s 69 -0.571370 5 Li s + 14 8.134184 1 Li s 102 -4.345759 6 Li s + 15 1.377677 1 Li px 17 1.384303 1 Li pz + 131 -1.203087 7 Li s 73 -1.141212 5 Li s + 10 -1.026648 1 Li s 69 -0.706384 5 Li s + 127 -0.701419 7 Li s 105 0.495264 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.194039D-02 - MO Center= 2.1D-01, 1.9D-01, 1.7D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.164641D-02 + MO Center= -2.9D-01, -1.0D+00, -2.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.284984 6 Li s 131 -1.685166 7 Li s - 73 -1.656942 5 Li s 98 -1.225775 6 Li s - 132 -0.531563 7 Li px 76 -0.522477 5 Li pz - 14 0.515935 1 Li s 150 0.449389 8 H s - 33 0.433472 2 H s 53 0.419442 4 H s + 102 3.742625 6 Li s 73 -1.592756 5 Li s + 131 -1.556087 7 Li s 98 -0.962884 6 Li s + 103 -0.528744 6 Li px 105 -0.515175 6 Li pz + 12 -0.498640 1 Li py 75 0.497840 5 Li py + 133 0.496702 7 Li py 14 -0.429202 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.090614D-02 - MO Center= -1.3D+00, -1.7D+00, -1.4D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.942094D-02 + MO Center= -9.4D-01, -1.6D+00, -9.0D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.866759 6 Li s 73 -2.030388 5 Li s - 131 -1.919009 7 Li s 10 -1.057463 1 Li s - 150 -0.929137 8 H s 98 0.907150 6 Li s - 69 0.893015 5 Li s 43 0.880199 3 H s - 127 0.878203 7 Li s 103 -0.776052 6 Li px + 14 4.059313 1 Li s 131 -3.301874 7 Li s + 73 -3.228753 5 Li s 102 2.751098 6 Li s + 10 -1.121414 1 Li s 17 0.854266 1 Li pz + 15 0.848435 1 Li px 33 -0.818089 2 H s + 53 -0.815923 4 H s 132 -0.566722 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.919767D-02 - MO Center= 1.5D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.812754D-02 + MO Center= 1.0D+00, -9.5D-01, 1.0D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.652908 1 Li s 131 -2.369201 7 Li s - 73 -2.271704 5 Li s 98 -0.926499 6 Li s - 17 0.841464 1 Li pz 15 0.816443 1 Li px - 102 0.649819 6 Li s 12 0.592909 1 Li py - 75 -0.579343 5 Li py 133 -0.577487 7 Li py + 14 3.327659 1 Li s 102 -2.990390 6 Li s + 10 -1.411956 1 Li s 98 1.293993 6 Li s + 131 -0.867509 7 Li s 150 -0.865984 8 H s + 43 0.858127 3 H s 127 0.825079 7 Li s + 69 0.820167 5 Li s 73 -0.697640 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671500D-02 - MO Center= -2.2D+00, -2.2D+00, -2.2D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675402D-02 + MO Center= -2.2D+00, -1.4D+00, -2.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.572546 5 Li s 131 -6.557569 7 Li s - 17 2.018428 1 Li pz 15 -1.997934 1 Li px - 134 1.029391 7 Li pz 74 -1.016253 5 Li px - 127 0.961781 7 Li s 69 -0.955794 5 Li s - 76 0.499761 5 Li pz 132 -0.479663 7 Li px + 73 7.157692 5 Li s 131 -7.122197 7 Li s + 17 2.180536 1 Li pz 15 -2.159576 1 Li px + 134 1.127726 7 Li pz 74 -1.121146 5 Li px + 69 -0.945667 5 Li s 127 0.932218 7 Li s + 76 0.605388 5 Li pz 132 -0.588556 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.390591D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419634D-02 + MO Center= -1.4D+00, -8.4D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.245732 1 Li py 98 -1.219889 6 Li s - 133 -0.892024 7 Li py 75 -0.885557 5 Li py - 14 -0.850613 1 Li s 53 0.793206 4 H s - 33 0.788063 2 H s 17 -0.738779 1 Li pz - 15 -0.733135 1 Li px 102 0.671157 6 Li s + 14 2.632666 1 Li s 102 -2.479723 6 Li s + 16 2.455518 1 Li py 98 -2.061454 6 Li s + 53 1.015049 4 H s 33 1.004380 2 H s + 75 -0.925676 5 Li py 133 -0.925360 7 Li py + 43 0.698828 3 H s 99 0.651001 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.178700D-02 - MO Center= -4.0D-01, -1.5D+00, -5.8D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.183589D-02 + MO Center= -4.7D-01, -1.4D+00, -4.5D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.557507 5 Li s 131 -5.567503 7 Li s - 17 1.637005 1 Li pz 15 -1.561966 1 Li px - 105 1.539467 6 Li pz 103 -1.517438 6 Li px - 132 -1.203110 7 Li px 76 1.174222 5 Li pz - 11 1.048099 1 Li px 13 -1.051485 1 Li pz + 73 6.270248 5 Li s 131 -6.255272 7 Li s + 17 1.929001 1 Li pz 15 -1.906054 1 Li px + 105 1.530790 6 Li pz 103 -1.504351 6 Li px + 76 1.322781 5 Li pz 132 -1.318524 7 Li px + 13 -1.048351 1 Li pz 11 1.030429 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.079113D-02 - MO Center= -2.3D+00, -2.0D+00, -2.1D+00, r^2= 5.9D+01 + Vector 25 Occ=0.000000D+00 E=-6.022253D-02 + MO Center= -2.3D+00, -1.7D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.564959 1 Li s 10 2.078431 1 Li s - 102 -1.274489 6 Li s 15 1.256150 1 Li px - 17 1.153849 1 Li pz 127 -0.895182 7 Li s - 69 -0.863845 5 Li s 73 -0.821782 5 Li s - 76 -0.817201 5 Li pz 132 -0.743121 7 Li px + 14 4.731819 1 Li s 102 -3.688716 6 Li s + 10 1.894312 1 Li s 15 1.672673 1 Li px + 17 1.677018 1 Li pz 98 0.861371 6 Li s + 69 -0.824649 5 Li s 127 -0.824546 7 Li s + 132 -0.690114 7 Li px 76 -0.677525 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.538251D-02 - MO Center= -7.1D-01, -1.8D+00, -7.2D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545417D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.708052 5 Li s 131 -1.704305 7 Li s - 75 1.033257 5 Li py 133 -1.019354 7 Li py - 15 -0.876805 1 Li px 17 0.879447 1 Li pz - 74 -0.667237 5 Li px 134 0.655123 7 Li pz - 129 0.272096 7 Li py 71 -0.269232 5 Li py + 73 3.418100 5 Li s 131 -3.281523 7 Li s + 75 1.163298 5 Li py 133 -1.117253 7 Li py + 17 1.090191 1 Li pz 15 -0.945019 1 Li px + 74 -0.669774 5 Li px 134 0.667393 7 Li pz + 76 0.620749 5 Li pz 102 -0.581914 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.194864D-02 - MO Center= 3.3D-01, -1.0D+00, 1.7D-01, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.435216D-02 + MO Center= 1.9D+00, 6.9D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.706000 7 Li s 73 12.824271 5 Li s - 103 -3.818233 6 Li px 132 -3.629235 7 Li px - 76 3.498992 5 Li pz 105 3.430727 6 Li pz - 127 -2.447823 7 Li s 69 2.338943 5 Li s - 134 1.873656 7 Li pz 11 -1.762457 1 Li px + 102 17.477566 6 Li s 14 -13.500387 1 Li s + 103 -3.312071 6 Li px 98 3.284050 6 Li s + 105 -3.263653 6 Li pz 10 -2.405318 1 Li s + 15 -2.196416 1 Li px 17 -2.160278 1 Li pz + 150 2.110625 8 H s 43 -2.066913 3 H s - Vector 28 Occ=0.000000D+00 E=-5.171337D-02 - MO Center= 1.7D+00, 3.9D-01, 1.8D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.165555D-02 + MO Center= 1.9D-01, -1.7D+00, 1.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.080938 5 Li s 102 -3.391670 6 Li s - 105 1.955257 6 Li pz 14 -1.716912 1 Li s - 150 -1.650939 8 H s 43 1.355278 3 H s - 98 -1.246418 6 Li s 104 -1.167309 6 Li py - 76 1.134009 5 Li pz 100 1.118627 6 Li py + 73 11.906702 5 Li s 131 -11.934608 7 Li s + 76 3.500885 5 Li pz 103 -3.481981 6 Li px + 105 3.474248 6 Li pz 132 -3.487824 7 Li px + 69 2.507277 5 Li s 127 -2.500526 7 Li s + 13 1.785777 1 Li pz 11 -1.774314 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.596603D-02 - MO Center= -1.8D+00, -4.8D-02, -1.7D+00, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.553942D-02 + MO Center= -1.6D-02, -1.8D+00, -2.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.961691 1 Li s 102 -36.024612 6 Li s - 15 6.258026 1 Li px 17 6.053045 1 Li pz - 103 5.611497 6 Li px 105 5.466574 6 Li pz - 16 4.295099 1 Li py 73 -4.048140 5 Li s - 131 -3.720905 7 Li s 10 2.437344 1 Li s + 14 28.773748 1 Li s 102 -23.518727 6 Li s + 98 -4.557117 6 Li s 15 4.051533 1 Li px + 17 4.043665 1 Li pz 103 3.640795 6 Li px + 105 3.583139 6 Li pz 10 2.675655 1 Li s + 104 2.624163 6 Li py 131 -2.600683 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.304980D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.252379D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.362852 1 Li s 73 -12.605529 5 Li s - 131 -12.258982 7 Li s 102 -10.619014 6 Li s - 74 3.775626 5 Li px 134 3.748990 7 Li pz - 10 2.447862 1 Li s 103 1.721376 6 Li px - 105 1.663667 6 Li pz 15 1.168027 1 Li px + 14 24.889873 1 Li s 73 -11.812638 5 Li s + 131 -11.819444 7 Li s 74 3.559499 5 Li px + 134 3.572105 7 Li pz 10 1.532715 1 Li s + 102 -1.428574 6 Li s 98 1.354867 6 Li s + 72 -0.969120 5 Li pz 128 -0.958062 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.024752D-02 - MO Center= 7.4D-01, -7.0D-01, 7.2D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.007061D-02 + MO Center= 4.7D-01, -1.2D+00, 4.6D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.319337 1 Li s 102 -25.103202 6 Li s - 98 -5.885898 6 Li s 15 4.239967 1 Li px - 17 4.220371 1 Li pz 103 3.775389 6 Li px - 105 3.764711 6 Li pz 104 3.582796 6 Li py - 10 2.920981 1 Li s 53 2.513396 4 H s + 14 34.788346 1 Li s 73 -13.894044 5 Li s + 131 -13.831148 7 Li s 102 -7.192383 6 Li s + 15 4.627630 1 Li px 17 4.533363 1 Li pz + 76 -3.739343 5 Li pz 132 -3.708415 7 Li px + 10 2.950036 1 Li s 103 1.968362 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.981506D-02 - MO Center= 3.4D-01, -1.1D+00, 3.1D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.554664D-02 + MO Center= -9.4D-01, -1.3D+00, -8.7D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.278896 1 Li s 131 -14.219511 7 Li s - 73 -14.065257 5 Li s 102 13.601215 6 Li s - 76 -4.100051 5 Li pz 132 -4.079835 7 Li px - 10 1.958313 1 Li s 134 1.384635 7 Li pz - 74 1.280235 5 Li px 17 1.130709 1 Li pz + 102 -12.066631 6 Li s 14 11.071183 1 Li s + 16 4.410119 1 Li py 133 -2.194033 7 Li py + 75 -2.182895 5 Li py 15 1.991425 1 Li px + 131 1.675256 7 Li s 103 1.620822 6 Li px + 105 1.558849 6 Li pz 98 -1.326018 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.576177D-02 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.543198D-02 + MO Center= -1.6D+00, -1.0D-01, -1.5D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.391059 1 Li s 102 -5.594825 6 Li s - 16 -3.440802 1 Li py 75 2.440980 5 Li py - 133 2.442810 7 Li py 17 1.975338 1 Li pz - 15 1.952938 1 Li px 98 -1.117187 6 Li s - 12 1.103762 1 Li py 105 0.968775 6 Li pz + 102 31.091007 6 Li s 14 -27.205219 1 Li s + 15 -6.418808 1 Li px 131 -5.835211 7 Li s + 103 -4.628439 6 Li px 105 -4.297974 6 Li pz + 98 3.292048 6 Li s 17 -3.136578 1 Li pz + 43 2.267439 3 H s 150 -2.115071 8 H s - Vector 34 Occ=0.000000D+00 E=-3.507565D-02 - MO Center= -5.7D-01, -1.5D+00, -5.5D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.463311D-02 + MO Center= -1.6D+00, -1.7D+00, -1.7D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.656343 7 Li s 73 73.111792 5 Li s - 17 33.672751 1 Li pz 15 -33.116704 1 Li px - 134 11.602577 7 Li pz 74 -11.317164 5 Li px - 76 8.092148 5 Li pz 132 -8.008192 7 Li px - 105 3.982869 6 Li pz 103 -3.902317 6 Li px + 73 80.804132 5 Li s 131 -80.403488 7 Li s + 17 36.748399 1 Li pz 15 -35.751738 1 Li px + 134 12.884936 7 Li pz 74 -12.742298 5 Li px + 76 9.401054 5 Li pz 132 -9.067260 7 Li px + 105 4.245148 6 Li pz 103 -3.802254 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.437362D-02 - MO Center= -2.2D-01, -1.5D+00, -2.2D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.387977D-02 + MO Center= 9.9D-01, -1.4D+00, 8.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.217125 5 Li s 131 -36.960094 7 Li s - 17 16.421851 1 Li pz 15 -16.193190 1 Li px - 74 -6.503858 5 Li px 134 6.507514 7 Li pz - 76 5.328519 5 Li pz 132 -5.197144 7 Li px - 33 -2.283111 2 H s 53 2.242027 4 H s + 131 -5.670514 7 Li s 73 5.612871 5 Li s + 53 2.541158 4 H s 33 -2.357359 2 H s + 17 1.961022 1 Li pz 76 1.868371 5 Li pz + 13 1.857809 1 Li pz 11 -1.816276 1 Li px + 132 -1.808213 7 Li px 15 -1.672550 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.216115D-02 - MO Center= -8.0D-01, -1.7D+00, -8.3D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.135764D-02 + MO Center= -6.1D-01, -1.5D+00, -6.1D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.287657 1 Li s 73 -29.818849 5 Li s - 131 -28.229415 7 Li s 102 21.373455 6 Li s - 74 6.558476 5 Li px 134 6.373156 7 Li pz - 76 -6.250074 5 Li pz 132 -5.996522 7 Li px - 103 -3.370972 6 Li px 105 -3.335320 6 Li pz + 14 39.969131 1 Li s 131 -29.350473 7 Li s + 73 -29.178350 5 Li s 102 19.245865 6 Li s + 134 6.566405 7 Li pz 74 6.429849 5 Li px + 76 -6.154261 5 Li pz 132 -6.055379 7 Li px + 103 -3.349005 6 Li px 105 -3.297988 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.959587D-02 - MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.901274D-02 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 61.654608 5 Li s 131 -61.836702 7 Li s - 17 34.370193 1 Li pz 15 -33.969961 1 Li px - 134 13.606338 7 Li pz 74 -13.527783 5 Li px - 105 -4.212870 6 Li pz 76 4.144107 5 Li pz - 132 -3.970139 7 Li px 103 3.901086 6 Li px + 73 65.016350 5 Li s 131 -64.830943 7 Li s + 17 35.892483 1 Li pz 15 -35.344230 1 Li px + 74 -14.409524 5 Li px 134 14.442906 7 Li pz + 76 4.247406 5 Li pz 105 -4.096833 6 Li pz + 132 -4.001131 7 Li px 103 3.951265 6 Li px - Vector 38 Occ=0.000000D+00 E=-2.839544D-02 - MO Center= 1.9D+00, -3.9D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.813314D-02 + MO Center= 1.7D+00, -6.6D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.188607 6 Li s 14 -13.897946 1 Li s - 98 -6.790962 6 Li s 53 5.839452 4 H s - 33 5.808633 2 H s 73 -4.910344 5 Li s - 103 -4.688628 6 Li px 105 -4.474395 6 Li pz - 104 -2.893963 6 Li py 69 -2.615400 5 Li s + 102 -28.071986 6 Li s 14 27.246953 1 Li s + 103 5.775583 6 Li px 98 5.718992 6 Li s + 33 -5.610432 2 H s 53 -5.622333 4 H s + 105 5.608142 6 Li pz 17 3.630905 1 Li pz + 15 2.947740 1 Li px 69 2.299547 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.670912D-02 - MO Center= -3.3D-02, -1.5D+00, -1.5D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.530907D-02 + MO Center= 2.4D-01, -1.1D+00, 2.2D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.044296 1 Li s 102 -11.514593 6 Li s - 131 -10.028970 7 Li s 73 -8.707727 5 Li s - 10 -7.168252 1 Li s 17 3.819954 1 Li pz - 15 3.138991 1 Li px 98 2.624076 6 Li s - 103 2.445058 6 Li px 134 2.318772 7 Li pz + 14 26.745937 1 Li s 73 -10.585988 5 Li s + 131 -10.195068 7 Li s 10 -7.084485 1 Li s + 102 -5.363787 6 Li s 98 3.305823 6 Li s + 15 2.921716 1 Li px 17 2.687983 1 Li pz + 76 -2.610889 5 Li pz 132 -2.535540 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.625696D-02 - MO Center= -7.4D-01, -1.6D+00, -7.0D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.583680D-02 + MO Center= -6.6D-01, -1.5D+00, -6.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.183151 5 Li s 127 -7.195574 7 Li s - 13 4.776080 1 Li pz 11 -4.699160 1 Li px - 130 3.100332 7 Li pz 70 -3.054185 5 Li px - 72 2.609806 5 Li pz 128 -2.567298 7 Li px - 15 -2.547861 1 Li px 17 2.553990 1 Li pz + 69 7.146793 5 Li s 127 -7.125634 7 Li s + 13 4.742584 1 Li pz 11 -4.678188 1 Li px + 130 3.091432 7 Li pz 70 -3.059853 5 Li px + 72 2.574749 5 Li pz 128 -2.522473 7 Li px + 76 -1.796501 5 Li pz 17 1.772325 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.836015D-03 - MO Center= 1.9D-02, -7.8D-01, -6.4D-03, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.837672D-03 + MO Center= 4.0D-01, 6.8D-02, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.801138 1 Li s 73 -10.263711 5 Li s - 131 -9.973662 7 Li s 102 8.961271 6 Li s - 98 4.608959 6 Li s 10 -3.336357 1 Li s - 53 -2.558954 4 H s 33 -2.542334 2 H s - 76 -2.476576 5 Li pz 132 -2.407741 7 Li px + 102 11.993096 6 Li s 73 -11.656894 5 Li s + 131 -11.287932 7 Li s 14 11.029481 1 Li s + 98 3.871093 6 Li s 10 -3.522686 1 Li s + 76 -2.701404 5 Li pz 132 -2.637249 7 Li px + 103 -2.533928 6 Li px 105 -2.484231 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.017547D-03 - MO Center= -6.7D-02, -8.0D-01, -9.9D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.742324D-03 + MO Center= 7.5D-02, -8.6D-01, 6.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.649898 6 Li s 14 -2.233267 1 Li s - 73 -1.103259 5 Li s 100 -1.007880 6 Li py - 131 -0.947006 7 Li s 103 -0.885423 6 Li px - 105 -0.865983 6 Li pz 150 -0.806443 8 H s - 98 0.791101 6 Li s 96 0.786715 6 Li py + 102 9.034532 6 Li s 14 -6.258747 1 Li s + 103 -1.547872 6 Li px 105 -1.515468 6 Li pz + 73 -1.217647 5 Li s 131 -1.051608 7 Li s + 17 -1.035480 1 Li pz 150 -1.030632 8 H s + 100 -1.001729 6 Li py 15 -0.975255 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.850167D-03 - MO Center= -6.9D-01, -1.4D+00, -6.7D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.044197D-03 + MO Center= 8.4D-02, -6.2D-02, 8.2D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.930211 6 Li s 14 -8.919856 1 Li s - 98 -7.694220 6 Li s 53 3.118383 4 H s - 33 3.068889 2 H s 73 -2.750797 5 Li s - 131 -2.553933 7 Li s 103 -2.425181 6 Li px - 105 -2.358909 6 Li pz 72 1.656946 5 Li pz + 102 15.089130 6 Li s 14 -6.154600 1 Li s + 98 5.019524 6 Li s 73 -4.040809 5 Li s + 131 -3.749137 7 Li s 69 -3.098786 5 Li s + 127 -3.096065 7 Li s 103 -2.653000 6 Li px + 105 -2.601933 6 Li pz 99 -2.350864 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.447661D-02 - MO Center= 1.9D-01, -2.9D-01, 1.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.525692D-03 + MO Center= 1.4D-01, -8.9D-01, 1.4D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.100320 1 Li s 102 -27.557542 6 Li s - 73 -7.144128 5 Li s 15 6.476661 1 Li px - 105 5.178050 6 Li pz 103 4.622047 6 Li px - 17 3.752681 1 Li pz 131 -3.387895 7 Li s - 10 -2.791654 1 Li s 16 2.679727 1 Li py + 102 24.947808 6 Li s 14 -10.370100 1 Li s + 73 -6.071542 5 Li s 98 -6.023605 6 Li s + 131 -5.961153 7 Li s 103 -4.176969 6 Li px + 105 -4.123371 6 Li pz 33 3.285172 2 H s + 53 3.234902 4 H s 76 -2.218513 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.505867D-02 - MO Center= -8.5D-01, -1.9D+00, -8.7D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.522849D-02 + MO Center= -9.1D-01, -1.7D+00, -9.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.294164 7 Li s 73 20.632500 5 Li s - 17 14.997901 1 Li pz 15 -13.887509 1 Li px - 134 4.925610 7 Li pz 74 -4.848491 5 Li px - 103 3.744261 6 Li px 14 3.092317 1 Li s - 105 -2.898105 6 Li pz 13 -2.731100 1 Li pz + 73 21.335889 5 Li s 131 -21.135526 7 Li s + 17 14.699835 1 Li pz 15 -14.521961 1 Li px + 74 -5.086548 5 Li px 134 5.068928 7 Li pz + 105 -3.388552 6 Li pz 103 3.295761 6 Li px + 13 -2.626414 1 Li pz 11 2.600023 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.617610D-02 - MO Center= -1.6D-01, -1.2D+00, -1.2D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.546801D-02 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.840927 7 Li s 14 -5.703231 1 Li s - 102 -5.531786 6 Li s 73 3.912238 5 Li s - 98 -2.019085 6 Li s 10 1.977575 1 Li s - 71 -1.429291 5 Li py 132 1.419117 7 Li px - 17 -1.313819 1 Li pz 75 1.302961 5 Li py + 14 38.027281 1 Li s 102 -13.048881 6 Li s + 131 -12.628978 7 Li s 73 -12.360805 5 Li s + 10 -5.133708 1 Li s 17 4.866468 1 Li pz + 15 4.739499 1 Li px 98 3.660205 6 Li s + 76 -3.043895 5 Li pz 132 -3.021679 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.642887D-02 - MO Center= -5.7D-01, 5.3D-01, 5.7D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.636699D-02 + MO Center= -7.8D-01, -1.3D+00, -7.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.596207 6 Li s 73 -13.849524 5 Li s - 131 -12.667536 7 Li s 14 10.278125 1 Li s - 98 5.168950 6 Li s 10 -4.788157 1 Li s - 76 -2.978754 5 Li pz 132 -2.683641 7 Li px - 103 -2.661149 6 Li px 105 -2.569421 6 Li pz + 73 2.010651 5 Li s 129 -1.493100 7 Li py + 71 1.483375 5 Li py 131 -1.437997 7 Li s + 15 -1.277500 1 Li px 17 1.086040 1 Li pz + 125 0.975430 7 Li py 67 -0.968165 5 Li py + 133 0.955953 7 Li py 75 -0.944446 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.581892D-02 - MO Center= -5.1D-01, -1.3D+00, -5.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.585620D-02 + MO Center= -3.9D-01, -7.4D-02, -3.8D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.417909 6 Li s 14 -15.379165 1 Li s - 73 -7.859975 5 Li s 131 -7.862731 7 Li s - 98 -7.705637 6 Li s 10 6.965912 1 Li s - 103 -4.360542 6 Li px 105 -4.300340 6 Li pz - 15 -3.284122 1 Li px 17 -3.217135 1 Li pz + 102 23.971886 6 Li s 14 -12.314265 1 Li s + 131 -6.138790 7 Li s 73 -5.945276 5 Li s + 98 -5.672540 6 Li s 10 5.063458 1 Li s + 103 -3.778387 6 Li px 105 -3.753456 6 Li pz + 15 -2.842515 1 Li px 17 -2.684251 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.767458D-02 - MO Center= 5.3D-02, -1.3D+00, 3.9D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.627977D-02 + MO Center= -2.3D-02, -2.7D+00, -4.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.509515 6 Li s 131 -6.968117 7 Li s - 73 -4.846375 5 Li s 14 -3.129046 1 Li s - 105 -2.238738 6 Li pz 103 -1.970967 6 Li px - 104 -1.938363 6 Li py 132 -1.622083 7 Li px - 15 -1.555190 1 Li px 76 -1.547437 5 Li pz + 102 25.343065 6 Li s 14 -11.330347 1 Li s + 73 -7.290439 5 Li s 131 -6.952441 7 Li s + 98 -4.664261 6 Li s 10 4.083734 1 Li s + 103 -3.902842 6 Li px 105 -3.789706 6 Li pz + 17 -2.728851 1 Li pz 15 -2.579203 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.806652D-02 - MO Center= -5.5D-01, -1.5D+00, -6.3D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.797068D-02 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.460906 5 Li s 131 -12.124999 7 Li s - 17 7.191407 1 Li pz 15 -6.813509 1 Li px - 74 -3.472611 5 Li px 134 3.350738 7 Li pz - 11 2.307481 1 Li px 13 -2.317392 1 Li pz - 127 2.213839 7 Li s 69 -2.108952 5 Li s + 131 -13.435938 7 Li s 73 13.345973 5 Li s + 17 7.372223 1 Li pz 15 -7.285630 1 Li px + 74 -3.626781 5 Li px 134 3.644837 7 Li pz + 13 -2.409999 1 Li pz 11 2.374431 1 Li px + 69 -2.251182 5 Li s 127 2.247922 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.825944D-02 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.830267D-02 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.737756 5 Li s 131 -37.747318 7 Li s - 17 15.751920 1 Li pz 15 -15.496850 1 Li px - 69 -9.741704 5 Li s 127 9.745450 7 Li s - 134 6.119775 7 Li pz 74 -6.029605 5 Li px - 13 -5.136974 1 Li pz 11 5.052482 1 Li px + 73 38.128243 5 Li s 131 -38.026961 7 Li s + 17 15.935453 1 Li pz 15 -15.674595 1 Li px + 69 -9.772205 5 Li s 127 9.757621 7 Li s + 134 6.210560 7 Li pz 74 -6.138474 5 Li px + 13 -5.152108 1 Li pz 11 5.077577 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.314327D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.328832D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.895572 1 Li s 73 -16.339703 5 Li s - 131 -16.402112 7 Li s 10 -5.667583 1 Li s - 98 -4.030209 6 Li s 134 3.802902 7 Li pz - 69 3.727863 5 Li s 74 3.743360 5 Li px - 127 3.715218 7 Li s 76 -2.789021 5 Li pz + 14 30.802857 1 Li s 73 -17.953881 5 Li s + 131 -17.794391 7 Li s 10 -5.890584 1 Li s + 102 5.150416 6 Li s 134 4.094690 7 Li pz + 74 4.072511 5 Li px 98 -3.978958 6 Li s + 69 3.610129 5 Li s 127 3.607822 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.408523D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.444082D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.401466 1 Li s 73 -3.532495 5 Li s - 131 -3.308306 7 Li s 12 -2.392924 1 Li py - 16 2.160491 1 Li py 102 1.434058 6 Li s - 8 1.318360 1 Li py 98 -1.237095 6 Li s - 74 1.038434 5 Li px 134 1.004833 7 Li pz + 12 2.714264 1 Li py 16 -2.223079 1 Li py + 102 -1.529684 6 Li s 8 -1.485064 1 Li py + 75 0.996808 5 Li py 133 0.994704 7 Li py + 71 -0.880256 5 Li py 129 -0.876881 7 Li py + 100 -0.856574 6 Li py 131 0.721134 7 Li s - Vector 54 Occ=0.000000D+00 E= 5.521265D-02 - MO Center= -2.6D-01, -1.6D+00, -3.1D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.535447D-02 + MO Center= -2.9D-01, -1.5D+00, -2.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.317405 7 Li s 73 17.223618 5 Li s - 53 -9.772174 4 H s 33 9.386159 2 H s - 17 9.201679 1 Li pz 15 -9.058288 1 Li px - 134 2.718841 7 Li pz 74 -2.673991 5 Li px - 69 2.024051 5 Li s 13 -1.951721 1 Li pz + 73 17.863082 5 Li s 131 -17.796133 7 Li s + 33 9.642791 2 H s 53 -9.544040 4 H s + 17 9.464236 1 Li pz 15 -9.312360 1 Li px + 74 -2.841425 5 Li px 134 2.849359 7 Li pz + 13 -2.026121 1 Li pz 11 1.992718 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.845414D-02 - MO Center= -3.2D-01, -1.2D+00, -2.8D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.813594D-02 + MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.519816 5 Li s 131 -1.949341 7 Li s - 33 1.754043 2 H s 15 -1.234441 1 Li px - 17 1.221147 1 Li pz 87 -0.661632 5 Li dyz - 142 0.653290 7 Li dxy 14 -0.582975 1 Li s - 113 -0.577845 6 Li dxy 116 0.571990 6 Li dyz + 131 1.593858 7 Li s 53 1.315123 4 H s + 73 -0.858750 5 Li s 142 -0.776731 7 Li dxy + 87 0.772427 5 Li dyz 14 -0.756426 1 Li s + 17 -0.673341 1 Li pz 98 -0.655617 6 Li s + 116 -0.628373 6 Li dyz 15 0.615513 1 Li px - Vector 56 Occ=0.000000D+00 E= 6.374610D-02 - MO Center= 2.1D-01, -6.0D-01, 1.9D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.415313D-02 + MO Center= 2.0D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.744833 2 H s 53 9.609485 4 H s - 98 -9.151215 6 Li s 14 -7.298042 1 Li s - 10 6.849106 1 Li s 73 5.285007 5 Li s - 131 5.091213 7 Li s 69 -4.931612 5 Li s - 127 -4.924299 7 Li s 102 -2.635910 6 Li s + 14 10.003672 1 Li s 33 -9.714477 2 H s + 53 -9.663062 4 H s 98 9.194024 6 Li s + 10 -7.075246 1 Li s 127 5.252941 7 Li s + 69 5.207645 5 Li s 73 -3.965264 5 Li s + 131 -3.960239 7 Li s 102 -2.760867 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.410431D-02 - MO Center= -2.5D-01, 3.3D-01, -3.5D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.501996D-02 + MO Center= -9.3D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.660249 1 Li s 33 -3.587291 2 H s - 53 -3.578971 4 H s 14 -2.783657 1 Li s - 150 2.237377 8 H s 11 2.207268 1 Li px - 43 -2.146369 3 H s 73 1.995690 5 Li s - 98 -1.942963 6 Li s 13 1.598422 1 Li pz + 69 7.207725 5 Li s 127 -7.091839 7 Li s + 131 6.841406 7 Li s 73 -6.794392 5 Li s + 13 5.088417 1 Li pz 11 -4.947888 1 Li px + 17 -2.841670 1 Li pz 15 2.800785 1 Li px + 130 2.776781 7 Li pz 70 -2.762895 5 Li px - Vector 58 Occ=0.000000D+00 E= 7.485270D-02 - MO Center= -9.9D-01, -1.7D+00, -8.5D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.687188D-02 + MO Center= -8.0D-01, -1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.095684 5 Li s 127 -7.038873 7 Li s - 131 6.954628 7 Li s 73 -6.592525 5 Li s - 13 5.142941 1 Li pz 11 -4.803832 1 Li px - 17 -2.862780 1 Li pz 15 2.763518 1 Li px - 130 2.748671 7 Li pz 70 -2.669450 5 Li px + 53 8.553525 4 H s 33 8.415995 2 H s + 102 8.367924 6 Li s 10 -5.780112 1 Li s + 73 -3.323925 5 Li s 131 -3.072484 7 Li s + 11 -2.373049 1 Li px 127 -2.359883 7 Li s + 69 -2.291749 5 Li s 13 -2.258249 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.921830D-02 - MO Center= 2.2D-01, 6.3D-01, 2.3D-01, r^2= 2.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.179650D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.513756 6 Li s 53 8.432995 4 H s - 33 7.976697 2 H s 98 -4.245558 6 Li s - 73 -3.293107 5 Li s 131 -3.093865 7 Li s - 69 -2.654161 5 Li s 43 -2.483220 3 H s - 10 -2.420175 1 Li s 127 -2.411624 7 Li s + 102 6.511246 6 Li s 14 -4.331784 1 Li s + 150 -3.290038 8 H s 43 3.049992 3 H s + 33 -2.921488 2 H s 98 2.762830 6 Li s + 149 2.198706 8 H s 42 -2.136265 3 H s + 53 -2.123849 4 H s 131 -1.120521 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.019671D-02 - MO Center= -2.5D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.054068D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.136202 2 H s 53 -11.058170 4 H s - 127 -9.362454 7 Li s 69 9.281395 5 Li s - 13 4.558617 1 Li pz 11 -4.510242 1 Li px - 97 -2.499745 6 Li pz 95 2.451252 6 Li px - 130 2.238419 7 Li pz 70 -2.201816 5 Li px + 53 -11.046041 4 H s 33 10.964456 2 H s + 69 9.313272 5 Li s 127 -9.264672 7 Li s + 11 -4.542842 1 Li px 13 4.523731 1 Li pz + 97 -2.461258 6 Li pz 95 2.435214 6 Li px + 130 2.224453 7 Li pz 70 -2.209050 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.903610D-02 - MO Center= -6.2D-01, -1.6D+00, -6.2D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.902081D-02 + MO Center= -6.2D-01, -1.5D+00, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.693706 5 Li dxy 145 -0.689960 7 Li dyz - 25 -0.485740 1 Li dxy 28 0.486501 1 Li dyz - 113 0.344458 6 Li dxy 116 -0.341356 6 Li dyz - 67 0.320864 5 Li py 125 -0.316256 7 Li py - 71 -0.266111 5 Li py 129 0.262118 7 Li py + 84 0.843788 5 Li dxy 145 -0.847892 7 Li dyz + 25 -0.523147 1 Li dxy 28 0.521796 1 Li dyz + 113 0.372465 6 Li dxy 116 -0.365801 6 Li dyz + 67 0.337918 5 Li py 125 -0.337485 7 Li py + 71 -0.281660 5 Li py 129 0.281720 7 Li py - Vector 62 Occ=0.000000D+00 E= 1.007092D-01 - MO Center= 7.1D-02, -1.3D-01, 5.7D-02, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.989793D-02 + MO Center= 1.7D-01, 4.1D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.544159 6 Li s 150 -2.101256 8 H s - 43 1.701889 3 H s 73 -1.453773 5 Li s - 98 1.338992 6 Li s 10 -1.303483 1 Li s - 131 -1.305661 7 Li s 149 1.223153 8 H s - 42 -1.019651 3 H s 12 -0.695927 1 Li py + 102 6.468219 6 Li s 14 -5.222972 1 Li s + 150 -2.729616 8 H s 43 2.686078 3 H s + 149 1.465594 8 H s 42 -1.455975 3 H s + 10 -1.443923 1 Li s 98 1.285542 6 Li s + 103 -0.924836 6 Li px 105 -0.907895 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.250601D-01 - MO Center= -1.2D-01, -1.2D+00, 5.8D-03, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237768D-01 + MO Center= -1.7D-02, -1.4D+00, -9.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.145024 2 H s 53 5.546048 4 H s - 10 -2.480569 1 Li s 94 -2.431937 6 Li s - 102 -2.307506 6 Li s 98 -2.102124 6 Li s - 95 1.720141 6 Li px 124 -1.634235 7 Li px - 97 1.546179 6 Li pz 68 -1.519830 5 Li pz + 33 5.810967 2 H s 53 5.752847 4 H s + 10 -2.662932 1 Li s 94 -2.446182 6 Li s + 98 -1.804370 6 Li s 95 1.789159 6 Li px + 97 1.745503 6 Li pz 68 -1.626898 5 Li pz + 124 -1.629457 7 Li px 123 -1.218577 7 Li s - Vector 64 Occ=0.000000D+00 E= 1.290366D-01 - MO Center= -2.9D-01, -1.4D+00, -4.3D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.287436D-01 + MO Center= -3.2D-01, -1.4D+00, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.879069 4 H s 33 -6.116465 2 H s - 97 1.552186 6 Li pz 11 -1.402071 1 Li px - 65 -1.338742 5 Li s 95 -1.344002 6 Li px - 13 1.310463 1 Li pz 68 -1.293711 5 Li pz - 123 1.184785 7 Li s 52 1.141199 4 H s + 53 -6.566584 4 H s 33 6.480390 2 H s + 97 -1.478053 6 Li pz 95 1.429465 6 Li px + 13 -1.367032 1 Li pz 11 1.353145 1 Li px + 65 1.279527 5 Li s 68 1.254639 5 Li pz + 123 -1.260041 7 Li s 124 -1.226652 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.421645D-01 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.425332D-01 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.719048 1 Li s 33 3.068787 2 H s - 53 2.967023 4 H s 10 -2.025919 1 Li s - 102 -1.731055 6 Li s 98 -1.032881 6 Li s - 73 -0.908745 5 Li s 131 -0.879568 7 Li s - 11 -0.733677 1 Li px 13 -0.702335 1 Li pz + 14 3.103722 1 Li s 33 2.983519 2 H s + 53 2.977302 4 H s 10 -2.033689 1 Li s + 102 -1.922980 6 Li s 98 -0.927956 6 Li s + 11 -0.785570 1 Li px 13 -0.772014 1 Li pz + 94 -0.743737 6 Li s 15 0.598779 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.526708D-01 - MO Center= -6.9D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.521473D-01 + MO Center= -6.5D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.528373 6 Li s 73 -1.271864 5 Li s - 131 -1.217245 7 Li s 14 -0.898104 1 Li s - 84 -0.864019 5 Li dxy 145 -0.864031 7 Li dyz - 103 -0.551651 6 Li px 105 -0.545603 6 Li pz - 98 0.464744 6 Li s 144 -0.383045 7 Li dyy + 102 2.395742 6 Li s 84 -1.077063 5 Li dxy + 145 -1.071781 7 Li dyz 73 -1.021401 5 Li s + 131 -0.989858 7 Li s 25 0.488810 1 Li dxy + 28 0.480054 1 Li dyz 142 -0.416427 7 Li dxy + 103 -0.411155 6 Li px 105 -0.405411 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.774930D-01 - MO Center= -4.2D-01, -1.4D+00, -3.8D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769551D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.884269 6 Li s 73 -1.011566 5 Li s - 131 -0.956003 7 Li s 142 -0.939053 7 Li dxy - 87 -0.932878 5 Li dyz 14 -0.784323 1 Li s - 145 0.719906 7 Li dyz 84 0.711631 5 Li dxy - 113 -0.468170 6 Li dxy 116 -0.434040 6 Li dyz + 102 2.231602 6 Li s 73 -1.138773 5 Li s + 131 -1.134040 7 Li s 87 -1.019496 5 Li dyz + 142 -1.007829 7 Li dxy 145 0.741705 7 Li dyz + 84 0.725362 5 Li dxy 113 -0.574135 6 Li dxy + 116 -0.564961 6 Li dyz 71 -0.445575 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.871807D-01 - MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.862940D-01 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.049983 6 Li dyz 113 1.014405 6 Li dxy - 87 -0.690975 5 Li dyz 142 0.665355 7 Li dxy - 85 0.305520 5 Li dxz 86 -0.298140 5 Li dyy - 143 -0.296416 7 Li dxz 144 0.294129 7 Li dyy - 117 0.288006 6 Li dzz 112 -0.279627 6 Li dxx + 116 -1.108568 6 Li dyz 113 1.087776 6 Li dxy + 87 -0.842470 5 Li dyz 142 0.846419 7 Li dxy + 84 -0.383772 5 Li dxy 145 0.370330 7 Li dyz + 28 0.261185 1 Li dyz 25 -0.256925 1 Li dxy + 71 -0.158289 5 Li py 129 0.158322 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.001645D-01 - MO Center= -2.1D-01, -1.3D+00, -2.4D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005585D-01 + MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.272167 5 Li s 127 2.237551 7 Li s - 53 -1.936826 4 H s 33 -1.857497 2 H s - 94 1.586554 6 Li s 14 -1.151654 1 Li s - 85 -1.073654 5 Li dxz 143 -1.060565 7 Li dxz - 10 -0.987483 1 Li s 97 -0.956823 6 Li pz + 69 2.204965 5 Li s 127 2.208979 7 Li s + 14 -1.965988 1 Li s 33 -1.523742 2 H s + 53 -1.526515 4 H s 94 1.417039 6 Li s + 85 -1.096171 5 Li dxz 143 -1.094646 7 Li dxz + 95 -0.950310 6 Li px 114 -0.953114 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.140244D-01 - MO Center= -2.3D-01, -1.4D+00, -2.8D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.123237D-01 + MO Center= -1.7D-03, -1.3D+00, -5.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.652618 4 H s 33 12.367343 2 H s - 98 -11.069010 6 Li s 14 -5.017079 1 Li s - 94 -3.872213 6 Li s 6 -3.030466 1 Li s - 102 2.955764 6 Li s 65 -2.627341 5 Li s - 123 -2.561438 7 Li s 69 -2.490446 5 Li s + 33 12.189597 2 H s 53 12.199221 4 H s + 98 -11.339750 6 Li s 102 4.326310 6 Li s + 94 -4.100429 6 Li s 14 -3.486841 1 Li s + 6 -2.853917 1 Li s 65 -2.593510 5 Li s + 123 -2.588060 7 Li s 68 -2.417581 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.239085D-01 - MO Center= 3.4D-01, -1.0D+00, 3.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224617D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.185587 1 Li s 98 -4.787633 6 Li s - 73 -2.459263 5 Li s 131 -2.319538 7 Li s - 53 1.901228 4 H s 33 1.767947 2 H s - 52 1.549126 4 H s 32 1.444415 2 H s - 127 1.283356 7 Li s 69 1.233586 5 Li s + 14 5.635746 1 Li s 131 -2.094452 7 Li s + 73 -2.051169 5 Li s 69 1.977797 5 Li s + 127 1.969713 7 Li s 98 -1.666152 6 Li s + 33 -1.560109 2 H s 102 -1.566235 6 Li s + 53 -1.541149 4 H s 10 -1.333902 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.308676D-01 - MO Center= -6.4D-01, -1.6D+00, -6.2D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.309919D-01 + MO Center= -6.1D-01, -1.5D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.293681 7 Li s 73 9.230651 5 Li s - 17 5.671652 1 Li pz 15 -5.568641 1 Li px - 134 1.835123 7 Li pz 74 -1.822391 5 Li px - 69 1.428132 5 Li s 127 -1.412973 7 Li s - 32 1.266560 2 H s 52 -1.217822 4 H s + 73 9.398656 5 Li s 131 -9.343379 7 Li s + 17 5.738984 1 Li pz 15 -5.652010 1 Li px + 74 -1.903146 5 Li px 134 1.902645 7 Li pz + 127 -1.482324 7 Li s 69 1.463116 5 Li s + 32 1.282984 2 H s 52 -1.287765 4 H s - Vector 73 Occ=0.000000D+00 E= 2.413558D-01 - MO Center= -5.4D-01, -1.5D+00, -5.9D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.415694D-01 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.282046 2 H s 53 -5.104251 4 H s - 69 2.406151 5 Li s 127 -2.410737 7 Li s - 32 1.505869 2 H s 52 -1.500855 4 H s - 95 1.174707 6 Li px 97 -1.155886 6 Li pz - 72 1.123782 5 Li pz 124 -1.115491 7 Li px + 33 5.112730 2 H s 53 -5.125791 4 H s + 69 2.353376 5 Li s 127 -2.347012 7 Li s + 32 1.424181 2 H s 52 -1.418566 4 H s + 72 1.141401 5 Li pz 97 -1.139644 6 Li pz + 128 -1.142196 7 Li px 88 1.130018 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657772D-01 - MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637564D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.493001 6 Li s 14 -1.342537 1 Li s - 113 -1.152656 6 Li dxy 116 -1.113712 6 Li dyz - 25 -1.024405 1 Li dxy 28 -1.023072 1 Li dyz - 26 0.799223 1 Li dxz 27 -0.796472 1 Li dyy - 115 -0.703766 6 Li dyy 53 -0.657956 4 H s + 102 2.026129 6 Li s 25 -1.505203 1 Li dxy + 28 -1.481225 1 Li dyz 113 -1.407357 6 Li dxy + 116 -1.396017 6 Li dyz 73 -0.792343 5 Li s + 8 -0.744806 1 Li py 131 -0.734253 7 Li s + 96 0.572208 6 Li py 14 -0.435494 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.761129D-01 - MO Center= -9.3D-01, -1.8D+00, -9.2D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.764327D-01 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.871107 4 H s 33 1.836697 2 H s - 28 1.274610 1 Li dyz 25 -1.226082 1 Li dxy - 52 -1.212808 4 H s 32 1.120380 2 H s - 145 1.024039 7 Li dyz 84 -1.010098 5 Li dxy - 87 0.847773 5 Li dyz 142 -0.825075 7 Li dxy + 28 -1.544052 1 Li dyz 25 1.528215 1 Li dxy + 145 -1.132528 7 Li dyz 84 1.123509 5 Li dxy + 87 -0.747712 5 Li dyz 142 0.729030 7 Li dxy + 33 -0.593578 2 H s 53 0.564498 4 H s + 32 -0.410637 2 H s 52 0.325908 4 H s - Vector 76 Occ=0.000000D+00 E= 2.787304D-01 - MO Center= -6.4D-01, -1.5D+00, -6.9D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.788107D-01 + MO Center= -6.2D-01, -1.4D+00, -6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.356017 4 H s 33 8.145559 2 H s - 52 -5.226325 4 H s 32 5.040186 2 H s - 97 -2.956615 6 Li pz 95 2.883079 6 Li px - 68 2.451277 5 Li pz 73 2.448795 5 Li s - 131 -2.405193 7 Li s 124 -2.365679 7 Li px + 53 -8.487849 4 H s 33 8.411719 2 H s + 52 -5.286972 4 H s 32 5.202579 2 H s + 97 -3.043561 6 Li pz 95 2.930870 6 Li px + 68 2.557279 5 Li pz 124 -2.509381 7 Li px + 131 -2.486456 7 Li s 73 2.422668 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.881517D-01 - MO Center= -3.9D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871488D-01 + MO Center= -5.4D-02, -1.3D+00, -6.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.809384 2 H s 53 5.784138 4 H s - 32 4.886003 2 H s 52 4.901586 4 H s - 10 -4.643126 1 Li s 94 -4.465408 6 Li s - 65 -2.962987 5 Li s 123 -2.909970 7 Li s - 68 -2.796841 5 Li pz 124 -2.765066 7 Li px + 33 5.157693 2 H s 53 5.072058 4 H s + 94 -5.018949 6 Li s 32 4.725600 2 H s + 52 4.678691 4 H s 10 -3.768708 1 Li s + 95 3.118691 6 Li px 97 3.039267 6 Li pz + 65 -2.756597 5 Li s 123 -2.765270 7 Li s - Vector 78 Occ=0.000000D+00 E= 2.992035D-01 - MO Center= -1.2D-01, -1.2D+00, -1.1D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.961727D-01 + MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.181668 1 Li s 102 -11.743661 6 Li s - 10 -4.972964 1 Li s 6 -4.582753 1 Li s - 94 4.449787 6 Li s 7 -3.891566 1 Li px - 9 -3.851804 1 Li pz 95 -3.822781 6 Li px - 97 -3.763032 6 Li pz 98 3.240051 6 Li s + 14 17.698019 1 Li s 102 -11.473752 6 Li s + 10 -5.544812 1 Li s 6 -4.874903 1 Li s + 7 -4.167096 1 Li px 9 -4.079183 1 Li pz + 94 3.453591 6 Li s 95 -3.469908 6 Li px + 97 -3.383463 6 Li pz 114 3.051755 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.156667D-01 - MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.155464D-01 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.248732 2 H s 53 -10.130596 4 H s - 127 -6.656035 7 Li s 69 6.606130 5 Li s - 32 5.306442 2 H s 52 -5.211038 4 H s - 123 -4.220346 7 Li s 65 4.174118 5 Li s - 124 -3.730955 7 Li px 68 3.688745 5 Li pz + 33 10.249768 2 H s 53 -10.196073 4 H s + 69 6.649999 5 Li s 127 -6.659493 7 Li s + 32 5.280485 2 H s 52 -5.255640 4 H s + 65 4.204085 5 Li s 123 -4.222163 7 Li s + 68 3.807832 5 Li pz 124 -3.804374 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.425287D-01 - MO Center= -3.6D-01, -3.1D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402374D-01 + MO Center= -3.9D-01, 3.2D-02, -4.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.616074 1 Li s 131 -5.281964 7 Li s - 73 -5.172227 5 Li s 123 3.488755 7 Li s - 65 3.419756 5 Li s 33 -3.152671 2 H s - 53 -3.014934 4 H s 127 3.027253 7 Li s - 69 2.942563 5 Li s 10 -2.759928 1 Li s + 14 10.802652 1 Li s 73 -5.340762 5 Li s + 131 -5.295732 7 Li s 53 -3.833393 4 H s + 33 -3.777695 2 H s 65 3.541374 5 Li s + 123 3.498250 7 Li s 69 3.138741 5 Li s + 127 3.090938 7 Li s 10 -2.710632 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.583856D-01 - MO Center= -2.6D-01, -7.3D-02, -2.5D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592209D-01 + MO Center= -1.4D-01, -3.1D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.108205 6 Li s 73 -4.212930 5 Li s - 131 -4.186102 7 Li s 53 -2.794021 4 H s - 33 -2.741787 2 H s 10 -2.003387 1 Li s - 14 1.809411 1 Li s 6 -1.794235 1 Li s - 94 -1.774313 6 Li s 69 1.707863 5 Li s + 102 5.238284 6 Li s 73 -3.686669 5 Li s + 131 -3.687614 7 Li s 14 2.643646 1 Li s + 33 -2.590615 2 H s 53 -2.550555 4 H s + 10 -2.133240 1 Li s 6 -1.847363 1 Li s + 94 -1.747049 6 Li s 127 1.739640 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.654880D-01 - MO Center= -2.2D-02, 1.4D+00, -2.1D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.629938D-01 + MO Center= -2.6D-01, 6.1D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.957498 6 Li s 73 -5.096220 5 Li s - 131 -4.795935 7 Li s 33 3.764159 2 H s - 53 3.780059 4 H s 14 -3.526330 1 Li s - 98 -2.521345 6 Li s 103 -2.282799 6 Li px - 105 -2.248039 6 Li pz 42 1.304209 3 H s + 102 11.081905 6 Li s 131 -4.385334 7 Li s + 73 -4.340967 5 Li s 53 3.814094 4 H s + 33 3.774619 2 H s 98 -2.550459 6 Li s + 103 -1.910501 6 Li px 14 -1.898271 1 Li s + 105 -1.870103 6 Li pz 10 -1.393620 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.746016D-01 - MO Center= -3.5D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.749790D-01 + MO Center= -2.3D-01, -1.2D+00, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.199379 1 Li s 73 -3.505009 5 Li s - 131 -3.301503 7 Li s 94 -2.918146 6 Li s - 98 -1.919860 6 Li s 102 1.683165 6 Li s - 10 1.507619 1 Li s 115 1.345717 6 Li dyy - 66 -1.225915 5 Li px 126 -1.210801 7 Li pz + 14 5.342255 1 Li s 73 -3.982944 5 Li s + 131 -3.887892 7 Li s 94 -3.081511 6 Li s + 102 2.723150 6 Li s 98 -2.266556 6 Li s + 115 1.472400 6 Li dyy 10 1.307623 1 Li s + 66 -1.275637 5 Li px 126 -1.270360 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.818489D-01 - MO Center= -3.1D-01, -1.4D+00, -2.7D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818842D-01 + MO Center= -2.6D-01, -1.4D+00, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.284382 5 Li s 131 -12.335427 7 Li s - 33 5.626518 2 H s 53 -5.587595 4 H s - 17 5.328632 1 Li pz 15 -5.236149 1 Li px - 65 -2.400835 5 Li s 123 2.379921 7 Li s - 52 -2.209641 4 H s 32 2.188949 2 H s + 73 12.452083 5 Li s 131 -12.410000 7 Li s + 53 -5.642316 4 H s 33 5.607751 2 H s + 17 5.387138 1 Li pz 15 -5.298827 1 Li px + 123 2.377897 7 Li s 65 -2.364302 5 Li s + 32 2.218197 2 H s 52 -2.214195 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882168D-01 - MO Center= 2.5D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879590D-01 + MO Center= 2.7D-01, -9.6D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.359733 6 Li s 96 -1.055408 6 Li py - 92 0.911927 6 Li py 100 0.658814 6 Li py - 131 -0.647695 7 Li s 125 -0.568399 7 Li py - 67 -0.550749 5 Li py 121 0.508824 7 Li py - 63 0.503582 5 Li py 14 -0.427432 1 Li s + 96 1.091272 6 Li py 92 -0.899654 6 Li py + 131 -0.751780 7 Li s 102 0.706007 6 Li s + 100 -0.664951 6 Li py 33 0.649335 2 H s + 14 0.566198 1 Li s 67 0.555861 5 Li py + 125 0.550588 7 Li py 63 -0.511209 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.900926D-01 - MO Center= -5.1D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897555D-01 + MO Center= -3.8D-01, -1.2D+00, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.939400 6 Li s 14 -2.583603 1 Li s - 94 -1.298302 6 Li s 53 -1.122607 4 H s - 33 -1.082425 2 H s 66 1.057526 5 Li px - 126 1.057601 7 Li pz 15 -0.795597 1 Li px - 17 -0.738026 1 Li pz 115 0.699242 6 Li dyy + 102 4.783800 6 Li s 14 -2.914605 1 Li s + 94 -1.507522 6 Li s 66 1.008742 5 Li px + 126 0.995646 7 Li pz 103 -0.932703 6 Li px + 15 -0.923734 1 Li px 105 -0.919446 6 Li pz + 131 -0.907973 7 Li s 17 -0.892004 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.935953D-01 - MO Center= 1.3D-01, -1.1D+00, 2.2D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936501D-01 + MO Center= 1.3D-01, -1.3D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.477951 4 H s 33 2.321858 2 H s - 73 1.176481 5 Li s 131 -1.129542 7 Li s - 13 -0.915429 1 Li pz 11 0.892726 1 Li px - 51 -0.733010 4 H s 88 0.724059 5 Li dzz - 31 0.710174 2 H s 101 -0.709758 6 Li pz + 53 -2.462916 4 H s 33 2.438439 2 H s + 131 -1.352768 7 Li s 73 1.333957 5 Li s + 13 -0.925438 1 Li pz 11 0.916820 1 Li px + 88 0.743594 5 Li dzz 141 -0.736396 7 Li dxx + 31 0.720949 2 H s 51 -0.722037 4 H s - Vector 88 Occ=0.000000D+00 E= 4.096853D-01 - MO Center= -2.3D-01, -1.2D+00, 4.7D-02, r^2= 1.4D+01 + Vector 88 Occ=0.000000D+00 E= 4.091479D-01 + MO Center= -1.9D-01, -1.2D+00, 2.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.867021 4 H s 33 0.855930 2 H s - 95 0.815006 6 Li px 97 0.797877 6 Li pz - 92 0.789068 6 Li py 96 -0.743214 6 Li py - 100 0.742600 6 Li py 125 0.727118 7 Li py - 121 -0.656367 7 Li py 67 0.639236 5 Li py + 96 1.004216 6 Li py 125 -0.841583 7 Li py + 92 -0.794516 6 Li py 67 -0.769860 5 Li py + 100 -0.761569 6 Li py 121 0.717217 7 Li py + 63 0.662256 5 Li py 129 0.645038 7 Li py + 71 0.603774 5 Li py 53 -0.565795 4 H s - Vector 89 Occ=0.000000D+00 E= 4.098266D-01 - MO Center= -5.9D-01, -1.6D+00, -8.6D-01, r^2= 1.6D+01 + Vector 89 Occ=0.000000D+00 E= 4.096618D-01 + MO Center= -6.1D-01, -1.5D+00, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.113616 5 Li py 125 -1.059317 7 Li py - 63 -0.858355 5 Li py 121 0.809320 7 Li py - 71 -0.659205 5 Li py 129 0.611580 7 Li py - 28 0.483311 1 Li dyz 25 -0.441043 1 Li dxy - 66 -0.351813 5 Li px 126 0.323007 7 Li pz + 67 1.187411 5 Li py 125 -1.138014 7 Li py + 63 -0.917587 5 Li py 121 0.874962 7 Li py + 71 -0.703629 5 Li py 129 0.664959 7 Li py + 28 0.511397 1 Li dyz 25 -0.489976 1 Li dxy + 75 0.274119 5 Li py 145 0.257025 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.135826D-01 - MO Center= 1.2D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.129421D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.355765 4 H s 33 4.301081 2 H s - 26 3.186041 1 Li dxz 95 2.887801 6 Li px - 97 2.878111 6 Li pz 7 2.564120 1 Li px - 112 -2.545311 6 Li dxx 9 2.530502 1 Li pz - 117 -2.513637 6 Li dzz 102 -2.239555 6 Li s + 33 4.452616 2 H s 53 4.419133 4 H s + 26 3.391471 1 Li dxz 95 3.215441 6 Li px + 97 3.148112 6 Li pz 112 -2.733794 6 Li dxx + 7 2.701484 1 Li px 117 -2.685275 6 Li dzz + 9 2.666593 1 Li pz 114 -2.558181 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.321861D-01 - MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.321968D-01 + MO Center= -1.8D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.717364 4 H s 33 5.586650 2 H s - 97 -3.105737 6 Li pz 95 3.088955 6 Li px - 52 -2.817146 4 H s 32 2.758728 2 H s - 69 2.524420 5 Li s 127 -2.527532 7 Li s - 131 2.529302 7 Li s 73 -2.507743 5 Li s + 53 -5.647123 4 H s 33 5.607493 2 H s + 97 -3.136392 6 Li pz 95 3.074487 6 Li px + 32 2.790477 2 H s 52 -2.796175 4 H s + 69 2.560782 5 Li s 73 -2.544818 5 Li s + 127 -2.551362 7 Li s 131 2.554087 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.475149D-01 - MO Center= -5.5D-01, -8.2D-01, -5.1D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.473982D-01 + MO Center= -6.2D-01, -9.7D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.868930 2 H s 53 6.776229 4 H s - 98 -4.341035 6 Li s 26 -4.026051 1 Li dxz - 68 -3.259130 5 Li pz 124 -3.254032 7 Li px - 88 -2.981855 5 Li dzz 141 -2.979929 7 Li dxx - 146 -2.684564 7 Li dzz 83 -2.624840 5 Li dxx + 33 6.610382 2 H s 53 6.564627 4 H s + 98 -4.426588 6 Li s 26 -4.286046 1 Li dxz + 68 -3.224552 5 Li pz 124 -3.190429 7 Li px + 88 -2.958951 5 Li dzz 141 -2.927180 7 Li dxx + 146 -2.670241 7 Li dzz 83 -2.653720 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.530161D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.527446D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.717268 1 Li py 33 -1.373665 2 H s - 53 -1.329359 4 H s 4 -1.213493 1 Li py - 12 -1.162090 1 Li py 98 0.926178 6 Li s - 16 0.736440 1 Li py 124 0.690244 7 Li px - 68 0.683663 5 Li pz 26 0.597631 1 Li dxz + 53 2.542251 4 H s 33 2.512556 2 H s + 98 -1.992484 6 Li s 8 -1.717036 1 Li py + 26 -1.248059 1 Li dxz 4 1.241313 1 Li py + 12 1.210115 1 Li py 68 -1.131183 5 Li pz + 124 -1.111124 7 Li px 88 -0.996590 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.595847D-01 - MO Center= 8.2D-01, 4.0D+00, 8.4D-01, r^2= 4.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.627203D-01 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.250290 7 Li s 73 1.221093 5 Li s - 7 0.952931 1 Li px 9 -0.951347 1 Li pz - 52 -0.780441 4 H s 32 0.748969 2 H s - 13 0.484991 1 Li pz 11 -0.469593 1 Li px - 49 0.398174 3 H pz 126 -0.398147 7 Li pz + 9 -1.607387 1 Li pz 32 1.606436 2 H s + 52 -1.611678 4 H s 7 1.580821 1 Li px + 13 1.142077 1 Li pz 11 -1.128115 1 Li px + 69 0.948714 5 Li s 127 -0.950133 7 Li s + 33 0.598292 2 H s 53 -0.581825 4 H s - Vector 95 Occ=0.000000D+00 E= 4.735184D-01 - MO Center= -8.8D-01, -1.5D+00, -8.9D-01, r^2= 9.4D+00 + Vector 95 Occ=0.000000D+00 E= 4.743689D-01 + MO Center= -7.2D-01, -6.8D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.051272 5 Li s 131 -7.058401 7 Li s - 52 5.300211 4 H s 32 -5.270772 2 H s - 53 5.057127 4 H s 69 -5.048631 5 Li s - 127 5.038609 7 Li s 33 -4.969515 2 H s - 7 -4.081053 1 Li px 9 4.071845 1 Li pz + 73 7.245190 5 Li s 131 -7.240754 7 Li s + 32 -5.087444 2 H s 52 5.107177 4 H s + 53 5.098638 4 H s 33 -5.063188 2 H s + 69 -4.995621 5 Li s 127 4.965270 7 Li s + 9 3.920000 1 Li pz 7 -3.856347 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.917870D-01 - MO Center= -2.7D-01, -9.8D-02, -2.6D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.968862D-01 + MO Center= -4.8D-01, -8.6D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.294580 1 Li dxx 29 3.307897 1 Li dzz - 95 2.460413 6 Li px 97 2.461434 6 Li pz - 7 2.440511 1 Li px 9 2.450192 1 Li pz - 102 2.356369 6 Li s 6 -1.922760 1 Li s - 112 -1.853318 6 Li dxx 117 -1.843520 6 Li dzz + 24 3.752549 1 Li dxx 29 3.742699 1 Li dzz + 7 3.150936 1 Li px 9 3.081705 1 Li pz + 102 3.076096 6 Li s 95 2.742015 6 Li px + 97 2.694203 6 Li pz 114 -2.147223 6 Li dxz + 112 -2.099085 6 Li dxx 117 -2.061901 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.093954D-01 - MO Center= 4.7D-01, 2.0D+00, 4.7D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.980965D-01 + MO Center= 6.2D-01, 2.9D+00, 6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.607339 6 Li s 33 -5.253297 2 H s - 53 -5.194395 4 H s 94 2.478943 6 Li s - 99 -1.828066 6 Li px 101 -1.786810 6 Li pz - 68 1.720993 5 Li pz 124 1.718503 7 Li px - 88 1.636017 5 Li dzz 141 1.627573 7 Li dxx + 98 5.005764 6 Li s 53 -4.182551 4 H s + 33 -4.100848 2 H s 94 2.212946 6 Li s + 99 -1.437111 6 Li px 101 -1.410234 6 Li pz + 68 1.398190 5 Li pz 124 1.368439 7 Li px + 88 1.330746 5 Li dzz 141 1.313848 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.328680D-01 + MO Center= 7.1D-01, 3.8D+00, 7.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.471917 3 H s 149 -3.435998 8 H s + 53 3.399580 4 H s 33 3.381060 2 H s + 102 -3.315386 6 Li s 98 -3.195007 6 Li s + 14 3.069838 1 Li s 150 2.799800 8 H s + 43 -2.719850 3 H s 32 2.011385 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.360224D-01 + MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.504847 5 Li s 131 -3.471313 7 Li s + 68 -2.555156 5 Li pz 124 2.527045 7 Li px + 88 -2.445744 5 Li dzz 141 2.424278 7 Li dxx + 65 2.274108 5 Li s 123 -2.280641 7 Li s + 9 -2.227356 1 Li pz 7 2.189408 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.391164D-01 + MO Center= 1.3D-01, -3.8D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.917753 2 H s 53 7.931184 4 H s + 32 5.386572 2 H s 52 5.379220 4 H s + 98 -5.284162 6 Li s 102 4.838556 6 Li s + 112 -3.050695 6 Li dxx 117 -3.046754 6 Li dzz + 14 -2.949357 1 Li s 95 2.845914 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.205546D-01 + MO Center= 7.8D-02, -1.4D+00, 5.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.196158 2 H s 52 -9.241009 4 H s + 97 -3.738791 6 Li pz 95 3.659878 6 Li px + 53 -3.331315 4 H s 33 3.289267 2 H s + 65 3.072891 5 Li s 123 -3.052700 7 Li s + 68 3.026904 5 Li pz 124 -2.992726 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.369147D-01 + MO Center= 2.0D-02, -1.4D+00, 1.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.140058 2 H s 52 8.130585 4 H s + 94 -5.994019 6 Li s 68 -3.527341 5 Li pz + 124 -3.505159 7 Li px 6 -3.355332 1 Li s + 33 3.046999 2 H s 53 3.062071 4 H s + 95 3.001851 6 Li px 97 2.951707 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647209D-01 + MO Center= -1.3D-02, -1.4D+00, -2.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823419 2 H py 58 -0.822831 4 H py + 116 -0.442393 6 Li dyz 32 0.419645 2 H s + 113 0.418901 6 Li dxy 142 -0.360834 7 Li dxy + 87 0.350321 5 Li dyz 25 0.273718 1 Li dxy + 28 -0.267686 1 Li dyz 94 -0.211021 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999969D-01 + MO Center= -2.7D-02, -1.3D+00, -3.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838925 2 H py 58 0.837052 4 H py + 102 0.502535 6 Li s 142 -0.456524 7 Li dxy + 87 -0.452337 5 Li dyz 53 -0.440776 4 H s + 98 0.440144 6 Li s 96 -0.394107 6 Li py + 14 -0.371093 1 Li s 116 0.371773 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.587593D-01 + MO Center= -4.2D-01, -1.4D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.831806 2 H s 52 -2.827092 4 H s + 9 -1.742986 1 Li pz 7 1.706356 1 Li px + 29 -1.368101 1 Li dzz 24 1.350996 1 Li dxx + 97 -0.881064 6 Li pz 39 -0.871977 2 H pz + 57 0.865518 4 H px 95 0.861918 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.104808D-01 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.220093 2 H s 53 -1.220647 4 H s + 97 -1.050848 6 Li pz 95 1.038218 6 Li px + 112 -1.032023 6 Li dxx 117 1.035872 6 Li dzz + 32 1.013936 2 H s 52 -1.007164 4 H s + 37 0.803783 2 H px 59 -0.802312 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.225292D-01 + MO Center= -1.4D-01, -8.3D-01, -1.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.533021 1 Li s 52 -2.437410 4 H s + 32 -2.403799 2 H s 33 1.547162 2 H s + 53 1.534359 4 H s 98 -1.420208 6 Li s + 102 1.385776 6 Li s 14 -1.294420 1 Li s + 7 1.129327 1 Li px 9 1.105249 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311698D-01 + MO Center= 7.2D-01, 4.0D+00, 7.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.574474 6 Li s 98 -1.608762 6 Li s + 53 1.378248 4 H s 33 1.347348 2 H s + 73 -0.952499 5 Li s 131 -0.953502 7 Li s + 6 0.810414 1 Li s 148 -0.724531 8 H s + 32 -0.715787 2 H s 41 -0.710299 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.527525D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849066 3 H px 154 -0.849301 8 H px + 49 -0.844156 3 H pz 156 0.844103 8 H pz + 53 -0.314062 4 H s 33 0.305728 2 H s + 52 -0.266301 4 H s 32 0.261780 2 H s + 73 -0.165368 5 Li s 97 -0.160148 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.535617D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183452 3 H py 155 -1.183966 8 H py + 102 -0.491710 6 Li s 94 -0.387797 6 Li s + 73 0.379417 5 Li s 131 0.366992 7 Li s + 52 0.337685 4 H s 32 0.314546 2 H s + 14 -0.257426 1 Li s 10 0.189330 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.916319D-01 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.574567 5 Li s 123 1.570504 7 Li s + 94 -1.113793 6 Li s 69 0.990959 5 Li s + 115 0.985923 6 Li dyy 127 0.989604 7 Li s + 33 -0.976957 2 H s 53 -0.977143 4 H s + 98 -0.975354 6 Li s 59 0.697502 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.115008D+00 + MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.926660 5 Li dxy 139 -0.917083 7 Li dyz + 136 -0.750077 7 Li dxy 81 0.732948 5 Li dyz + 110 -0.608789 6 Li dyz 107 0.597773 6 Li dxy + 84 -0.416086 5 Li dxy 145 0.413866 7 Li dyz + 142 0.236291 7 Li dxy 87 -0.231307 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119133D+00 + MO Center= -9.5D-02, -1.4D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.849085 5 Li dxy 107 -0.830624 6 Li dxy + 139 0.826951 7 Li dyz 110 -0.822229 6 Li dyz + 136 0.633645 7 Li dxy 81 0.627299 5 Li dyz + 113 0.412954 6 Li dxy 116 0.407653 6 Li dyz + 84 -0.386782 5 Li dxy 145 -0.377982 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127226D+00 + MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.915508 6 Li s 98 1.502621 6 Li s + 102 -1.493910 6 Li s 33 -0.903406 2 H s + 53 -0.896873 4 H s 137 0.721779 7 Li dxz + 79 0.700807 5 Li dxz 95 -0.664527 6 Li px + 115 -0.660581 6 Li dyy 97 -0.651842 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.130467D+00 + MO Center= -6.2D-01, -1.5D+00, -6.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.306478 2 H s 53 -2.317647 4 H s + 131 1.688358 7 Li s 73 -1.672947 5 Li s + 32 1.064002 2 H s 52 -1.068986 4 H s + 137 -0.914673 7 Li dxz 79 0.908321 5 Li dxz + 97 -0.810612 6 Li pz 95 0.792606 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.134228D+00 + MO Center= 1.4D-01, -1.4D+00, 1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.006545 6 Li dxy 110 0.986062 6 Li dyz + 78 0.958485 5 Li dxy 139 0.947136 7 Li dyz + 102 0.785087 6 Li s 113 -0.615729 6 Li dxy + 116 -0.598523 6 Li dyz 84 -0.479149 5 Li dxy + 145 -0.471488 7 Li dyz 73 -0.347955 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140147D+00 + MO Center= 1.5D-02, -1.4D+00, 5.0D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.944366 5 Li dxy 139 -0.943494 7 Li dyz + 110 0.908777 6 Li dyz 107 -0.881011 6 Li dxy + 84 -0.497920 5 Li dxy 145 0.495028 7 Li dyz + 81 -0.420162 5 Li dyz 136 0.411408 7 Li dxy + 116 -0.350002 6 Li dyz 113 0.336422 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143648D+00 + MO Center= -5.3D-01, -1.5D+00, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.091220 1 Li s 14 -3.886509 1 Li s + 10 1.959483 1 Li s 27 -1.621950 1 Li dyy + 73 1.573397 5 Li s 131 1.548798 7 Li s + 24 -0.881881 1 Li dxx 79 -0.877157 5 Li dxz + 29 -0.869788 1 Li dzz 23 -0.862713 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146121D+00 + MO Center= 3.2D-01, -1.3D+00, 3.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.519032 6 Li s 6 -2.912726 1 Li s + 65 2.344635 5 Li s 123 2.341038 7 Li s + 98 2.010177 6 Li s 33 -1.899214 2 H s + 53 -1.893862 4 H s 102 -1.841376 6 Li s + 14 1.818786 1 Li s 115 -1.681873 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160739D+00 + MO Center= -1.7D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.856089 2 H s 53 -2.865588 4 H s + 65 2.791301 5 Li s 123 -2.781054 7 Li s + 32 1.791437 2 H s 52 -1.799469 4 H s + 69 1.428720 5 Li s 127 -1.426149 7 Li s + 97 -0.979428 6 Li pz 82 -0.964081 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167136D+00 + MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.208040 5 Li dyz 136 1.201346 7 Li dxy + 102 0.734223 6 Li s 87 -0.611652 5 Li dyz + 142 -0.606143 7 Li dxy 139 -0.519538 7 Li dyz + 78 -0.501675 5 Li dxy 107 0.468024 6 Li dxy + 110 0.462382 6 Li dyz 73 -0.353469 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175023D+00 + MO Center= 6.0D-01, -1.3D+00, 5.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.899291 1 Li s 94 -1.845945 6 Li s + 108 1.785823 6 Li dxz 114 -1.522154 6 Li dxz + 65 1.455218 5 Li s 123 1.439607 7 Li s + 14 -1.347583 1 Li s 102 1.009121 6 Li s + 95 0.739840 6 Li px 97 0.721346 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179134D+00 + MO Center= -9.7D-02, -1.4D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.069601 5 Li dyz 136 -1.062899 7 Li dxy + 110 0.858216 6 Li dyz 107 -0.838322 6 Li dxy + 87 -0.602706 5 Li dyz 142 0.598450 7 Li dxy + 116 -0.538912 6 Li dyz 113 0.522920 6 Li dxy + 139 0.331041 7 Li dyz 78 -0.316285 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191565D+00 + MO Center= -8.0D-01, -1.5D+00, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.638785 5 Li s 123 -2.644246 7 Li s + 69 1.893789 5 Li s 127 -1.893663 7 Li s + 73 -1.718352 5 Li s 131 1.724318 7 Li s + 13 1.214492 1 Li pz 11 -1.198240 1 Li px + 86 -1.012279 5 Li dyy 144 1.016618 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196463D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349049 1 Li dxy 22 1.329647 1 Li dyz + 25 -0.776747 1 Li dxy 28 -0.765029 1 Li dyz + 14 -0.436541 1 Li s 94 -0.428616 6 Li s + 6 0.399551 1 Li s 102 0.358315 6 Li s + 20 -0.341203 1 Li dxz 27 -0.287979 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205479D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.249962 6 Li s 6 -3.730908 1 Li s + 10 -1.799996 1 Li s 112 -1.774071 6 Li dxx + 117 -1.777678 6 Li dzz 115 -1.685476 6 Li dyy + 27 1.659137 1 Li dyy 65 -1.612687 5 Li s + 26 -1.589583 1 Li dxz 123 -1.584521 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244655D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.425401 1 Li dyz 19 1.400718 1 Li dxy + 28 0.969104 1 Li dyz 25 -0.951785 1 Li dxy + 145 0.381342 7 Li dyz 84 -0.376832 5 Li dxy + 87 0.222867 5 Li dyz 142 -0.217989 7 Li dxy + 67 0.204642 5 Li py 125 -0.204549 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.275891D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.913713 5 Li s 131 -1.909402 7 Li s + 17 1.176986 1 Li pz 15 -1.157760 1 Li px + 33 0.925336 2 H s 53 -0.925362 4 H s + 18 -0.887327 1 Li dxx 23 0.884147 1 Li dzz + 32 -0.874246 2 H s 52 0.878613 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330811D+00 + MO Center= -7.8D-01, -1.3D+00, -7.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.094495 5 Li s 123 5.064139 7 Li s + 14 4.167011 1 Li s 6 -3.582659 1 Li s + 94 -2.079077 6 Li s 73 -1.835980 5 Li s + 131 -1.830997 7 Li s 27 1.710864 1 Li dyy + 26 1.507170 1 Li dxz 33 -1.392975 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344006D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.408303 3 H s 148 -6.407186 8 H s + 49 2.796784 3 H pz 156 2.797161 8 H pz + 47 2.773334 3 H px 154 2.773700 8 H px + 14 1.664457 1 Li s 65 1.324414 5 Li s + 123 1.321510 7 Li s 102 -1.040235 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.411462D+00 + MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.383802 7 Li s 65 5.274836 5 Li s + 94 -3.357207 6 Li s 146 -2.164173 7 Li dzz + 83 -2.124622 5 Li dxx 144 -2.005834 7 Li dyy + 86 -1.969990 5 Li dyy 98 -1.929627 6 Li s + 141 -1.928928 7 Li dxx 88 -1.890425 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.451834D+00 + MO Center= -1.4D-01, -1.4D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.793563 5 Li s 123 -9.758772 7 Li s + 83 -3.584369 5 Li dxx 88 -3.586056 5 Li dzz + 141 3.563893 7 Li dxx 146 3.572058 7 Li dzz + 86 -3.353482 5 Li dyy 144 3.337095 7 Li dyy + 82 -2.080972 5 Li dzz 135 2.066914 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.507836D+00 + MO Center= -5.1D-01, -1.5D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.004127 5 Li s 123 12.005546 7 Li s + 6 7.530848 1 Li s 94 6.395804 6 Li s + 88 -4.888724 5 Li dzz 141 -4.881997 7 Li dxx + 33 4.713391 2 H s 53 4.727963 4 H s + 83 -4.137285 5 Li dxx 86 -4.126189 5 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.535731D+00 + MO Center= 5.0D-01, -1.3D+00, 5.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.229452 6 Li s 112 -6.964373 6 Li dxx + 117 -6.962352 6 Li dzz 115 -6.260659 6 Li dyy + 6 6.132251 1 Li s 123 -5.939271 7 Li s + 65 -5.801126 5 Li s 109 -3.660851 6 Li dyy + 90 -3.408454 6 Li s 106 -3.026018 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542837D+00 + MO Center= -4.3D-01, -1.4D+00, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.511888 5 Li s 123 -12.456017 7 Li s + 88 -4.599822 5 Li dzz 141 4.573051 7 Li dxx + 83 -4.236151 5 Li dxx 146 4.226345 7 Li dzz + 86 -3.994883 5 Li dyy 144 3.979430 7 Li dyy + 80 -2.378848 5 Li dyy 138 2.368765 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631507D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.338834 1 Li s 24 -7.764322 1 Li dxx + 29 -7.772548 1 Li dzz 94 -7.692128 6 Li s + 27 -6.472690 1 Li dyy 21 -3.978566 1 Li dyy + 2 -3.660179 1 Li s 112 3.525688 6 Li dxx + 117 3.508655 6 Li dzz 18 -3.247881 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250044D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.996143 6 Li s 41 -1.427093 3 H s + 148 -1.432522 8 H s 73 -1.420241 5 Li s + 131 -1.392387 7 Li s 53 1.181282 4 H s + 33 1.164536 2 H s 40 1.121127 3 H s + 147 1.124904 8 H s 42 1.042961 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368370D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709933 3 H s 148 -3.702618 8 H s + 102 2.107518 6 Li s 42 -1.970745 3 H s + 149 1.971528 8 H s 14 -1.649422 1 Li s + 150 -1.368264 8 H s 43 1.333676 3 H s + 40 -1.100476 3 H s 147 1.096349 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430661D+00 + MO Center= -2.5D-02, -1.4D+00, -3.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.990423 2 H s 52 4.928785 4 H s + 31 -2.233539 2 H s 51 -2.205164 4 H s + 124 -1.645853 7 Li px 68 -1.636173 5 Li pz + 33 1.379537 2 H s 53 1.369413 4 H s + 95 1.328496 6 Li px 97 1.285806 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.446963D+00 + MO Center= 2.1D-02, -1.4D+00, -1.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.964846 4 H s 32 4.895138 2 H s + 51 2.181799 4 H s 31 -2.152097 2 H s + 97 -1.679277 6 Li pz 95 1.632872 6 Li px + 68 1.469958 5 Li pz 124 -1.440143 7 Li px + 53 -1.406916 4 H s 33 1.379423 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236502D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.958212 6 Li s 41 -0.560843 3 H s + 148 -0.548299 8 H s 46 -0.518642 3 H pz + 153 0.520459 8 H pz 44 -0.514293 3 H px + 151 0.516077 8 H px 98 -0.438739 6 Li s + 73 -0.430130 5 Li s 131 -0.426921 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543974D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.762690 7 Li s 73 0.753324 5 Li s + 44 0.594459 3 H px 46 -0.590046 3 H pz + 151 0.590359 8 H px 153 -0.585916 8 H pz + 47 -0.285897 3 H px 49 0.283775 3 H pz + 154 -0.282616 8 H px 156 0.280458 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564453D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398864 6 Li s 53 -1.142030 4 H s + 33 -1.131875 2 H s 45 -0.827565 3 H py + 152 -0.831035 8 H py 48 0.407693 3 H py + 155 0.407209 8 H py 99 -0.344069 6 Li px + 14 0.338892 1 Li s 101 -0.337812 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698108D+00 + MO Center= -4.9D-04, -1.4D+00, -1.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876639 2 H py 55 -0.877648 4 H py + 38 -0.551412 2 H py 58 0.552153 4 H py + 116 0.133426 6 Li dyz 113 -0.129563 6 Li dxy + 142 0.103633 7 Li dxy 87 -0.102635 5 Li dyz + 28 0.075312 1 Li dyz 25 -0.074283 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.722583D+00 + MO Center= -3.5D-03, -1.4D+00, -9.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881445 2 H py 55 0.879912 4 H py + 38 -0.570428 2 H py 58 -0.569509 4 H py + 96 0.147590 6 Li py 142 0.135412 7 Li dxy + 87 0.134704 5 Li dyz 98 -0.127937 6 Li s + 53 0.120472 4 H s 113 -0.103661 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825843D+00 + MO Center= -8.0D-02, -1.4D+00, -1.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.501945 1 Li s 36 -0.844715 2 H pz + 54 -0.818133 4 H px 39 0.635105 2 H pz + 57 0.615267 4 H px 10 -0.608084 1 Li s + 9 0.582152 1 Li pz 7 0.570188 1 Li px + 32 -0.519252 2 H s 52 -0.499299 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.837374D+00 + MO Center= 2.4D-02, -1.4D+00, -5.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.929905 5 Li s 131 0.922264 7 Li s + 54 -0.914878 4 H px 36 0.885039 2 H pz + 52 -0.720363 4 H s 32 0.700176 2 H s + 57 0.694906 4 H px 39 -0.672017 2 H pz + 7 0.634960 1 Li px 9 -0.623967 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848234D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646286 8 H px 44 0.642606 3 H px + 153 0.641609 8 H pz 46 -0.637951 3 H pz + 47 -0.467126 3 H px 154 0.468717 8 H px + 49 0.463735 3 H pz 156 -0.465332 8 H pz + 73 0.079130 5 Li s 131 -0.074152 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848987D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901696 3 H py 152 -0.897042 8 H py + 48 -0.655936 3 H py 155 0.651789 8 H py + 102 0.208316 6 Li s 73 -0.149234 5 Li s + 131 -0.144016 7 Li s 52 -0.091778 4 H s + 151 0.091844 8 H px 10 -0.090398 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.995362D+00 + MO Center= -3.2D-02, -1.4D+00, -3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.203967 7 Li s 65 1.196618 5 Li s + 34 0.918718 2 H px 56 -0.917651 4 H pz + 37 -0.836561 2 H px 59 0.835729 4 H pz + 73 -0.447259 5 Li s 131 0.445294 7 Li s + 144 0.361374 7 Li dyy 86 -0.359203 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003706D+00 + MO Center= 6.0D-02, -1.4D+00, 4.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.872445 6 Li s 65 -1.290486 5 Li s + 123 -1.288433 7 Li s 56 0.820996 4 H pz + 34 0.812414 2 H px 115 -0.792271 6 Li dyy + 59 -0.752240 4 H pz 37 -0.744141 2 H px + 112 -0.598875 6 Li dxx 117 -0.599804 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.316582D+00 + MO Center= -2.1D-01, -1.4D+00, -2.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.125576 6 Li s 65 2.952859 5 Li s + 123 2.935890 7 Li s 6 -1.557268 1 Li s + 53 -0.963130 4 H s 33 -0.958048 2 H s + 89 -0.929766 6 Li s 60 -0.855514 5 Li s + 118 -0.849747 7 Li s 90 0.742047 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338103D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.338832 7 Li s 65 3.313013 5 Li s + 118 1.143269 7 Li s 60 -1.135046 5 Li s + 119 -0.912183 7 Li s 61 0.905803 5 Li s + 73 0.855492 5 Li s 131 -0.855713 7 Li s + 144 0.835143 7 Li dyy 146 0.834951 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.372017D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.296994 1 Li s 65 1.632432 5 Li s + 123 1.605031 7 Li s 1 -1.235687 1 Li s + 102 -1.038260 6 Li s 2 1.021052 1 Li s + 98 0.853329 6 Li s 27 -0.824129 1 Li dyy + 24 -0.771139 1 Li dxx 29 -0.770698 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427887D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.645999 1 Li s 94 2.643837 6 Li s + 89 -1.196082 6 Li s 90 1.074035 6 Li s + 1 -0.860595 1 Li s 106 -0.710115 6 Li dxx + 111 -0.710177 6 Li dzz 27 -0.690324 1 Li dyy + 24 -0.670604 1 Li dxx 102 0.671033 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.038387D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.638727 3 H s 148 -1.640285 8 H s + 49 0.935228 3 H pz 156 0.934532 8 H pz + 47 0.927394 3 H px 154 0.926695 8 H px + 46 -0.822061 3 H pz 153 -0.821235 8 H pz + 44 -0.815178 3 H px 151 -0.814345 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781398D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.5D-01 + Vector 1 Occ=1.000000D+00 E=-1.781481D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586938 5 Li s 61 0.436775 5 Li s + 118 0.586902 7 Li s 119 0.436819 7 Li s + 123 0.069408 7 Li s 33 0.054624 2 H s + 131 -0.050835 7 Li s 141 -0.039786 7 Li dxx + 146 -0.034425 7 Li dzz 144 -0.032122 7 Li dyy + 98 -0.029850 6 Li s 32 0.028222 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781260D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.781400D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586939 7 Li s 119 0.436770 7 Li s + 60 0.586901 5 Li s 61 0.436818 5 Li s + 65 0.069419 5 Li s 53 0.054381 4 H s + 73 -0.051169 5 Li s 88 -0.039857 5 Li dzz + 83 -0.034316 5 Li dxx 86 -0.032128 5 Li dyy + 98 -0.029004 6 Li s 52 0.028187 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771929D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771977D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434271 6 Li s + 89 0.587385 6 Li s 90 0.434264 6 Li s + 94 0.075063 6 Li s 33 0.048382 2 H s + 53 0.048460 4 H s 112 -0.045711 6 Li dxx + 117 -0.045700 6 Li dzz 115 -0.037640 6 Li dyy + 102 -0.030852 6 Li s 32 0.025877 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751594D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751571D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432843 1 Li s + 1 0.587405 1 Li s 2 0.432858 1 Li s + 6 0.100187 1 Li s 24 -0.049395 1 Li dxx + 29 -0.049487 1 Li dzz 27 -0.041063 1 Li dyy + 14 -0.039466 1 Li s 98 -0.027143 6 Li s + 10 0.025624 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.417592D-01 - MO Center= 9.2D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365823D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246455 3 H s 148 0.247135 8 H s - 102 0.208420 6 Li s 42 0.199217 3 H s - 40 0.182350 3 H s 147 0.181741 8 H s - 149 0.178832 8 H s + 41 0.247228 3 H s 148 0.247553 8 H s + 42 0.191888 3 H s 40 0.182157 3 H s + 149 0.182783 8 H s 147 0.181829 8 H s + 102 0.148835 6 Li s 73 -0.067120 5 Li s + 131 -0.065431 7 Li s 98 0.057652 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899330D-01 - MO Center= -6.5D-02, -1.3D+00, -1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.899845D-01 + MO Center= -3.2D-02, -1.4D+00, -4.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.352604 4 H s 32 0.344376 2 H s - 51 0.167295 4 H s 31 0.163662 2 H s - 6 0.162386 1 Li s + 32 0.348131 2 H s 52 0.349050 4 H s + 31 0.165343 2 H s 51 0.165797 4 H s + 6 0.163436 1 Li s 94 0.145206 6 Li s + 30 0.115475 2 H s 50 0.115781 4 H s + 90 -0.084401 6 Li s 65 0.081278 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.628793D-01 - MO Center= -1.0D-01, -1.3D+00, -7.0D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629443D-01 + MO Center= -3.5D-02, -1.4D+00, -3.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.374153 2 H s 52 -0.368469 4 H s - 31 0.187208 2 H s 51 -0.184152 4 H s + 32 0.370684 2 H s 52 -0.369954 4 H s + 31 0.186034 2 H s 51 -0.185678 4 H s + 65 -0.127624 5 Li s 123 0.127875 7 Li s + 30 0.124652 2 H s 50 -0.124402 4 H s + 61 0.058074 5 Li s 119 -0.058121 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580050D-01 - MO Center= -8.3D-01, -1.7D+00, -1.1D+00, r^2= 2.2D+01 + Vector 8 Occ=0.000000D+00 E=-1.581026D-01 + MO Center= -1.0D+00, -1.5D+00, -9.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.470936 5 Li s 127 0.450233 7 Li s - 65 0.427769 5 Li s 123 0.407320 7 Li s - 102 -0.327323 6 Li s 73 0.218805 5 Li s - 53 -0.217213 4 H s 33 -0.204567 2 H s - 131 0.188312 7 Li s 68 -0.185330 5 Li pz + 127 0.463045 7 Li s 69 0.459391 5 Li s + 123 0.420593 7 Li s 65 0.416686 5 Li s + 102 -0.313225 6 Li s 33 -0.218121 2 H s + 53 -0.216003 4 H s 131 0.185039 7 Li s + 68 -0.181170 5 Li pz 124 -0.181937 7 Li px - Vector 9 Occ=0.000000D+00 E=-1.550063D-01 - MO Center= -1.0D+00, -1.7D+00, -7.5D-01, r^2= 2.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.551062D-01 + MO Center= -8.8D-01, -1.5D+00, -9.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.536447 7 Li s 73 0.529442 5 Li s - 123 -0.426023 7 Li s 127 -0.412940 7 Li s - 65 0.406456 5 Li s 69 0.392875 5 Li s - 17 0.238404 1 Li pz 15 -0.236677 1 Li px - 33 0.233057 2 H s 53 -0.224543 4 H s + 73 0.546881 5 Li s 131 -0.543948 7 Li s + 65 0.418563 5 Li s 123 -0.414873 7 Li s + 69 0.405230 5 Li s 127 -0.400764 7 Li s + 17 0.240848 1 Li pz 15 -0.236687 1 Li px + 53 -0.231725 4 H s 33 0.228853 2 H s - Vector 10 Occ=0.000000D+00 E=-1.445536D-01 - MO Center= 1.6D+00, -5.3D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.457813D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.675351 6 Li s 14 -0.551078 1 Li s - 102 0.339346 6 Li s 94 0.320365 6 Li s - 10 -0.201046 1 Li s 6 -0.195549 1 Li s - 99 0.163992 6 Li px 101 0.156886 6 Li pz + 98 0.771165 6 Li s 14 -0.549457 1 Li s + 102 0.376021 6 Li s 94 0.270905 6 Li s + 10 -0.255837 1 Li s 6 -0.176449 1 Li s + 95 0.146114 6 Li px 97 0.144099 6 Li pz + 114 0.130585 6 Li dxz 99 0.123409 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.249666D-01 - MO Center= -2.1D-01, -1.8D+00, -2.5D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.252840D-01 + MO Center= -1.5D-01, -1.7D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.481363 6 Li s 14 -0.415903 1 Li s - 98 -0.359941 6 Li s 100 0.324786 6 Li py - 33 0.235416 2 H s 53 0.230229 4 H s - 71 0.198140 5 Li py 129 0.194053 7 Li py + 100 0.338412 6 Li py 98 -0.303153 6 Li s + 102 0.301736 6 Li s 14 -0.281753 1 Li s + 71 0.200670 5 Li py 129 0.200429 7 Li py + 53 0.173598 4 H s 33 0.168764 2 H s + 12 0.126495 1 Li py 67 0.117828 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.225865D-01 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229519D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.005463 1 Li s 10 0.945007 1 Li s - 131 -0.418830 7 Li s 73 -0.403133 5 Li s - 33 -0.227317 2 H s 53 -0.225840 4 H s - 6 0.184289 1 Li s 70 -0.179329 5 Li px - 130 -0.178352 7 Li pz + 14 1.130460 1 Li s 10 0.905233 1 Li s + 73 -0.440859 5 Li s 131 -0.440685 7 Li s + 33 -0.276931 2 H s 53 -0.276001 4 H s + 6 0.210585 1 Li s 70 -0.179848 5 Li px + 130 -0.179756 7 Li pz 95 0.144812 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081393D-01 - MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080917D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.589310 2 H s 53 -0.591612 4 H s - 101 -0.462801 6 Li pz 99 0.450137 6 Li px - 73 -0.335999 5 Li s 131 0.325032 7 Li s - 70 0.311785 5 Li px 130 -0.310307 7 Li pz - 105 -0.194816 6 Li pz 103 0.192030 6 Li px + 33 0.585059 2 H s 53 -0.583264 4 H s + 101 -0.452481 6 Li pz 99 0.444622 6 Li px + 70 0.329084 5 Li px 130 -0.327143 7 Li pz + 73 -0.293016 5 Li s 131 0.289276 7 Li s + 105 -0.154872 6 Li pz 103 0.151820 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036390D-01 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037597D-01 + MO Center= -7.3D-01, -1.5D+00, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.464101 5 Li py 129 -0.465865 7 Li py - 131 -0.268423 7 Li s 73 0.250785 5 Li s - 67 0.182141 5 Li py 125 -0.181064 7 Li py - 70 -0.150281 5 Li px + 71 0.499778 5 Li py 129 -0.500980 7 Li py + 131 -0.417936 7 Li s 73 0.410068 5 Li s + 67 0.192893 5 Li py 125 -0.193402 7 Li py + 15 -0.147976 1 Li px 17 0.148578 1 Li pz + 63 0.090440 5 Li py 121 -0.090641 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.947846D-02 - MO Center= 1.3D-01, -7.2D-01, 1.4D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985287D-02 + MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.200447 6 Li s 33 -1.423793 2 H s - 53 -1.425435 4 H s 14 -0.819926 1 Li s - 98 0.745611 6 Li s 100 -0.662688 6 Li py - 43 0.616763 3 H s 150 -0.549992 8 H s - 69 0.538370 5 Li s 127 0.536333 7 Li s + 33 0.966962 2 H s 53 0.959769 4 H s + 100 0.868880 6 Li py 43 -0.662191 3 H s + 150 0.581363 8 H s 98 -0.523196 6 Li s + 14 -0.494357 1 Li s 12 -0.367756 1 Li py + 69 -0.361882 5 Li s 127 -0.363028 7 Li s - Vector 16 Occ=0.000000D+00 E=-8.538820D-02 - MO Center= 4.7D-01, -8.9D-01, 4.5D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.728094D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.567634 1 Li s 102 -1.185218 6 Li s - 100 -0.960644 6 Li py 98 0.921013 6 Li s - 12 0.396189 1 Li py 73 -0.357720 5 Li s - 104 -0.348375 6 Li py 131 -0.333949 7 Li s - 10 -0.302925 1 Li s 128 -0.287438 7 Li px + 102 2.738557 6 Li s 14 -1.880407 1 Li s + 33 -0.924063 2 H s 53 -0.927870 4 H s + 103 -0.538393 6 Li px 105 -0.528144 6 Li pz + 69 0.503281 5 Li s 127 0.500575 7 Li s + 72 0.478659 5 Li pz 128 0.479970 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.682830D-02 - MO Center= 3.5D-01, -8.7D-01, 4.5D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645740D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.875408 7 Li s 73 -1.939499 5 Li s - 53 1.515616 4 H s 33 -1.327506 2 H s - 17 -1.300543 1 Li pz 14 -1.078442 1 Li s - 15 1.007811 1 Li px 101 0.899104 6 Li pz - 99 -0.730908 6 Li px 134 -0.710111 7 Li pz + 131 -2.981783 7 Li s 73 2.938831 5 Li s + 33 1.472642 2 H s 53 -1.474755 4 H s + 17 1.248985 1 Li pz 15 -1.211805 1 Li px + 101 -0.821392 6 Li pz 99 0.805743 6 Li px + 127 -0.691345 7 Li s 134 0.693548 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.658145D-02 - MO Center= 2.1D-01, 1.0D-01, 1.0D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.429300D-02 + MO Center= -4.4D-01, -5.8D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.914799 1 Li s 73 -2.965491 5 Li s - 131 -2.110571 7 Li s 43 1.074172 3 H s - 150 -1.031942 8 H s 15 0.969200 1 Li px - 33 -0.797747 2 H s 76 -0.629006 5 Li pz - 102 -0.599138 6 Li s 99 -0.567196 6 Li px + 14 8.104660 1 Li s 73 -3.033614 5 Li s + 131 -3.002070 7 Li s 102 -1.482500 6 Li s + 15 1.185666 1 Li px 17 1.155878 1 Li pz + 33 -0.870058 2 H s 53 -0.838547 4 H s + 76 -0.706187 5 Li pz 132 -0.695559 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.120987D-02 - MO Center= 8.3D-02, 5.1D-01, 6.8D-02, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.172084D-02 + MO Center= 8.4D-02, 1.6D-02, 8.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.240049 6 Li s 131 -1.734745 7 Li s - 73 -1.680600 5 Li s 14 0.878521 1 Li s - 12 -0.649463 1 Li py 150 0.640911 8 H s - 132 -0.518158 7 Li px 76 -0.511253 5 Li pz - 103 -0.507664 6 Li px 105 -0.502304 6 Li pz + 102 4.995153 6 Li s 73 -1.520146 5 Li s + 131 -1.509058 7 Li s 14 -1.436535 1 Li s + 12 -0.882545 1 Li py 150 0.856760 8 H s + 43 -0.818680 3 H s 103 -0.781847 6 Li px + 105 -0.767347 6 Li pz 16 -0.610090 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.706405D-02 - MO Center= 8.7D-01, -3.6D-01, 8.5D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.504403D-02 + MO Center= 1.4D+00, -5.5D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.367434 6 Li s 131 -1.031148 7 Li s - 73 -0.953944 5 Li s 12 0.928440 1 Li py - 150 0.760002 8 H s 98 -0.736320 6 Li s - 43 -0.584858 3 H s 16 0.525394 1 Li py - 129 -0.476984 7 Li py 71 -0.474004 5 Li py + 102 6.220356 6 Li s 14 -4.062784 1 Li s + 150 0.885683 8 H s 12 0.764539 1 Li py + 43 -0.758627 3 H s 73 -0.679530 5 Li s + 103 -0.667452 6 Li px 131 -0.665198 7 Li s + 105 -0.657442 6 Li pz 15 -0.601066 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.034173D-02 - MO Center= 1.1D-01, -1.6D+00, 8.4D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.096919D-02 + MO Center= -9.0D-02, -7.6D-01, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.144213 1 Li s 102 -2.586238 6 Li s - 53 -1.658538 4 H s 33 -1.641767 2 H s - 98 1.647085 6 Li s 43 -1.142238 3 H s - 150 0.879334 8 H s 105 0.677118 6 Li pz - 103 0.658664 6 Li px 17 0.596604 1 Li pz + 102 3.551248 6 Li s 98 2.853623 6 Li s + 14 -2.110330 1 Li s 33 -1.936609 2 H s + 53 -1.936842 4 H s 43 -1.113531 3 H s + 99 -0.907662 6 Li px 101 -0.901398 6 Li pz + 150 0.766127 8 H s 73 -0.758913 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.595679D-02 - MO Center= 3.9D-01, -8.7D-01, 3.2D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.610662D-02 + MO Center= 4.8D-01, -9.5D-01, 4.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.714999 5 Li s 131 -7.686347 7 Li s - 105 1.763922 6 Li pz 103 -1.748102 6 Li px - 76 1.598389 5 Li pz 132 -1.585860 7 Li px - 69 1.509978 5 Li s 127 -1.507877 7 Li s - 15 -1.429140 1 Li px 17 1.432399 1 Li pz + 73 8.667695 5 Li s 131 -8.654219 7 Li s + 17 1.881870 1 Li pz 15 -1.853429 1 Li px + 76 1.784483 5 Li pz 132 -1.770699 7 Li px + 105 1.745589 6 Li pz 103 -1.710003 6 Li px + 69 1.516573 5 Li s 127 -1.513319 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.427744D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.384680D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.029184 7 Li s 73 1.790882 5 Li s - 102 -1.452516 6 Li s 14 -1.364164 1 Li s - 17 -0.467021 1 Li pz 69 -0.432699 5 Li s - 15 -0.418537 1 Li px 127 -0.391687 7 Li s - 33 0.359613 2 H s 53 0.358779 4 H s + 102 4.501041 6 Li s 131 -2.563872 7 Li s + 73 -2.537239 5 Li s 10 -0.940178 1 Li s + 103 -0.835481 6 Li px 105 -0.818449 6 Li pz + 98 0.670832 6 Li s 150 0.507226 8 H s + 43 -0.475424 3 H s 53 -0.439121 4 H s - Vector 24 Occ=0.000000D+00 E=-4.962445D-02 - MO Center= -1.0D+00, -1.8D+00, -1.4D+00, r^2= 7.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.020145D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.473801 7 Li s 73 9.354399 5 Li s - 17 2.932095 1 Li pz 15 -2.748058 1 Li px - 76 2.192283 5 Li pz 132 -2.202960 7 Li px - 69 1.810897 5 Li s 127 -1.728469 7 Li s - 74 -1.596901 5 Li px 134 1.570336 7 Li pz + 102 13.394281 6 Li s 14 -9.235327 1 Li s + 98 3.192148 6 Li s 103 -2.678202 6 Li px + 105 -2.624681 6 Li pz 10 -2.462085 1 Li s + 73 -2.127590 5 Li s 150 2.123128 8 H s + 43 -2.104716 3 H s 131 -1.969813 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.928805D-02 - MO Center= -6.4D-01, -9.0D-01, -3.1D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-4.876467D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.143583 1 Li s 102 -2.880287 6 Li s - 150 1.793519 8 H s 43 -1.709264 3 H s - 10 -1.476432 1 Li s 73 -1.219371 5 Li s - 15 0.942902 1 Li px 104 0.728605 6 Li py - 127 0.618012 7 Li s 134 -0.492965 7 Li pz + 131 -8.099894 7 Li s 73 8.056029 5 Li s + 17 2.606549 1 Li pz 15 -2.583927 1 Li px + 76 1.900243 5 Li pz 132 -1.890384 7 Li px + 69 1.771832 5 Li s 127 -1.774792 7 Li s + 134 1.467374 7 Li pz 74 -1.423518 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.642227D-02 - MO Center= -8.2D-02, -4.9D-01, 9.0D-02, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.753799D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.586789 1 Li s 131 -7.751338 7 Li s - 73 -4.445625 5 Li s 102 -3.904255 6 Li s - 10 2.910320 1 Li s 17 2.055054 1 Li pz - 150 1.898507 8 H s 134 1.796508 7 Li pz - 43 -1.753544 3 H s 132 -1.410646 7 Li px + 14 4.344607 1 Li s 131 -3.009551 7 Li s + 73 -2.987616 5 Li s 10 2.850584 1 Li s + 98 1.239162 6 Li s 33 -1.107472 2 H s + 134 1.111676 7 Li pz 53 -1.101799 4 H s + 74 1.101522 5 Li px 102 1.000948 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.599571D-02 - MO Center= 5.3D-01, -1.2D+00, 4.6D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462757D-02 + MO Center= 5.4D-01, -1.2D+00, 5.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.747643 5 Li s 131 -18.411141 7 Li s - 15 -6.656719 1 Li px 17 6.394192 1 Li pz - 74 -3.231237 5 Li px 134 2.976390 7 Li pz - 76 2.770164 5 Li pz 103 -2.533701 6 Li px - 105 2.500995 6 Li pz 132 -2.462385 7 Li px + 73 20.624855 5 Li s 131 -20.580173 7 Li s + 17 7.166349 1 Li pz 15 -7.070092 1 Li px + 134 3.527600 7 Li pz 74 -3.492329 5 Li px + 76 2.838510 5 Li pz 132 -2.778406 7 Li px + 105 2.540530 6 Li pz 103 -2.510641 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.312663D-02 - MO Center= -8.1D-01, -1.2D+00, -7.9D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.279178D-02 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.282677 7 Li s 73 7.013536 5 Li s - 17 2.956701 1 Li pz 15 -2.854961 1 Li px - 134 1.679593 7 Li pz 74 -1.623466 5 Li px - 133 -0.934201 7 Li py 75 0.919116 5 Li py - 132 -0.654934 7 Li px 76 0.620612 5 Li pz + 131 -2.837446 7 Li s 73 2.803252 5 Li s + 15 -1.420363 1 Li px 17 1.339361 1 Li pz + 133 -1.109235 7 Li py 75 1.092691 5 Li py + 74 -0.732457 5 Li px 134 0.726767 7 Li pz + 33 -0.416452 2 H s 53 0.391086 4 H s - Vector 29 Occ=0.000000D+00 E=-4.102922D-02 - MO Center= -1.7D-01, 2.1D-01, -1.6D-01, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.826396D-02 + MO Center= 4.5D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.410643 1 Li s 102 -32.476847 6 Li s - 103 5.787272 6 Li px 105 5.697451 6 Li pz - 10 5.443062 1 Li s 15 4.890483 1 Li px - 17 4.882412 1 Li pz 131 -4.075777 7 Li s - 73 -3.865098 5 Li s 16 3.629033 1 Li py + 14 40.120399 1 Li s 102 -19.021305 6 Li s + 73 -10.494452 5 Li s 131 -10.454457 7 Li s + 10 5.879086 1 Li s 15 4.509052 1 Li px + 17 4.431531 1 Li pz 103 3.765016 6 Li px + 105 3.707953 6 Li pz 98 -3.615640 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.634533D-02 - MO Center= -5.6D-01, -6.5D-01, -5.8D-01, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-3.571770D-02 + MO Center= -9.1D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.547543 1 Li s 131 -9.830235 7 Li s - 73 -9.524946 5 Li s 102 5.782498 6 Li s - 10 2.241278 1 Li s 76 -1.970299 5 Li pz - 132 -1.976900 7 Li px 43 1.620517 3 H s - 127 -1.581889 7 Li s 69 -1.565486 5 Li s + 102 13.810153 6 Li s 73 -5.561096 5 Li s + 131 -5.365123 7 Li s 98 4.227766 6 Li s + 14 -3.258079 1 Li s 17 -1.863870 1 Li pz + 15 -1.817209 1 Li px 104 -1.806299 6 Li py + 53 -1.756485 4 H s 33 -1.740508 2 H s - Vector 31 Occ=0.000000D+00 E=-3.427141D-02 - MO Center= -3.6D-01, -2.3D+00, -3.7D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.145251D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.964099 1 Li s 102 -24.330630 6 Li s - 98 -5.726394 6 Li s 15 3.810505 1 Li px - 17 3.791839 1 Li pz 104 3.566799 6 Li py - 103 3.292572 6 Li px 105 3.282522 6 Li pz - 10 2.306889 1 Li s 33 2.152323 2 H s + 14 20.312233 1 Li s 73 -10.150459 5 Li s + 131 -9.876182 7 Li s 76 -3.566659 5 Li pz + 132 -3.514345 7 Li px 15 3.487383 1 Li px + 17 3.319278 1 Li pz 98 -2.769694 6 Li s + 16 1.395155 1 Li py 10 1.180887 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.237463D-02 - MO Center= -9.6D-01, -1.8D+00, -9.7D-01, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.850606D-02 + MO Center= 3.6D-01, 2.3D-01, 3.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.936867 6 Li s 131 -13.085609 7 Li s - 73 -12.898169 5 Li s 14 7.529364 1 Li s - 76 -4.508640 5 Li pz 132 -4.499575 7 Li px - 103 -2.628400 6 Li px 105 -2.589578 6 Li pz - 98 -1.699856 6 Li s 104 -1.634339 6 Li py + 102 28.900902 6 Li s 14 -17.467804 1 Li s + 131 -6.152674 7 Li s 103 -5.345987 6 Li px + 105 -5.273743 6 Li pz 73 -4.835005 5 Li s + 53 3.855007 4 H s 33 3.730699 2 H s + 15 -3.518652 1 Li px 17 -2.872730 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820066D-02 - MO Center= -6.6D-01, -1.3D+00, -6.9D-01, r^2= 8.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.755412D-02 + MO Center= -1.7D+00, -4.5D-01, -1.5D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.848683 1 Li s 102 -7.087007 6 Li s - 16 -3.703725 1 Li py 15 2.566998 1 Li px - 75 2.434855 5 Li py 133 2.399958 7 Li py - 17 2.106224 1 Li pz 73 -1.790712 5 Li s - 105 1.418408 6 Li pz 103 1.367352 6 Li px + 102 25.030681 6 Li s 14 -20.051059 1 Li s + 131 -3.967813 7 Li s 103 -3.541006 6 Li px + 105 -3.521176 6 Li pz 16 -3.470971 1 Li py + 15 -3.280268 1 Li px 98 3.172829 6 Li s + 17 -2.088827 1 Li pz 132 -2.085633 7 Li px - Vector 34 Occ=0.000000D+00 E=-2.749807D-02 - MO Center= 8.7D-01, -8.9D-01, 7.8D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.658773D-02 + MO Center= -4.4D-01, -2.1D+00, -4.9D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.426061 5 Li s 131 -8.033457 7 Li s - 17 6.834455 1 Li pz 15 -6.774376 1 Li px - 105 -4.767927 6 Li pz 103 4.607559 6 Li px - 74 -4.297442 5 Li px 134 4.163858 7 Li pz - 33 -1.634874 2 H s 53 1.584657 4 H s + 14 5.260098 1 Li s 98 -4.631326 6 Li s + 53 3.683515 4 H s 33 3.592637 2 H s + 16 -3.040312 1 Li py 131 -2.683912 7 Li s + 75 2.222535 5 Li py 133 2.221474 7 Li py + 69 -1.904712 5 Li s 127 -1.900695 7 Li s - Vector 35 Occ=0.000000D+00 E=-2.619965D-02 - MO Center= 1.1D+00, -1.1D+00, 1.1D+00, r^2= 6.6D+01 + Vector 35 Occ=0.000000D+00 E=-2.566745D-02 + MO Center= 1.3D+00, -1.4D+00, 1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.953346 6 Li s 98 -7.630754 6 Li s - 33 4.750476 2 H s 53 4.731280 4 H s - 14 -4.212707 1 Li s 10 3.084949 1 Li s - 103 -2.735494 6 Li px 69 -2.699003 5 Li s - 105 -2.698886 6 Li pz 127 -2.693803 7 Li s + 73 20.958205 5 Li s 131 -20.713710 7 Li s + 17 11.620073 1 Li pz 15 -11.205332 1 Li px + 134 6.108351 7 Li pz 74 -6.050428 5 Li px + 103 3.547012 6 Li px 105 -3.251209 6 Li pz + 33 -2.216132 2 H s 53 2.078897 4 H s - Vector 36 Occ=0.000000D+00 E=-2.561950D-02 - MO Center= -1.7D+00, -2.4D+00, -1.8D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.462505D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.236184 5 Li s 131 -51.628184 7 Li s - 17 20.887301 1 Li pz 15 -20.733515 1 Li px - 74 -8.160362 5 Li px 134 8.132831 7 Li pz - 76 7.979126 5 Li pz 132 -7.742058 7 Li px - 103 -3.506264 6 Li px 105 3.401201 6 Li pz + 73 49.118851 5 Li s 131 -49.077261 7 Li s + 17 19.094294 1 Li pz 15 -18.630550 1 Li px + 76 7.795155 5 Li pz 132 -7.654068 7 Li px + 134 6.890175 7 Li pz 74 -6.720679 5 Li px + 105 4.854779 6 Li pz 103 -4.573245 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.406890D-02 - MO Center= 2.1D-01, -1.4D+00, 3.5D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.192831D-02 + MO Center= 4.6D-01, -1.2D+00, 3.9D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.136956 1 Li s 131 -19.900576 7 Li s - 73 -17.435787 5 Li s 102 -7.776137 6 Li s - 134 4.970028 7 Li pz 10 -4.641457 1 Li s - 74 4.456558 5 Li px 132 -3.628287 7 Li px - 17 3.347345 1 Li pz 76 -3.349456 5 Li pz + 14 46.024692 1 Li s 73 -23.088036 5 Li s + 131 -22.433151 7 Li s 74 5.805243 5 Li px + 134 5.769422 7 Li pz 76 -4.556280 5 Li pz + 132 -4.371044 7 Li px 10 -3.683914 1 Li s + 98 2.364617 6 Li s 15 1.854277 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.204294D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.026484D-02 + MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.775114 6 Li s 73 -19.051728 5 Li s - 131 -17.836625 7 Li s 14 11.248340 1 Li s - 74 4.757724 5 Li px 134 4.602238 7 Li pz - 103 -4.323525 6 Li px 105 -4.288320 6 Li pz - 17 -3.755083 1 Li pz 76 -3.533003 5 Li pz + 102 23.696292 6 Li s 131 -12.425540 7 Li s + 73 -12.299024 5 Li s 10 5.398719 1 Li s + 103 -4.678452 6 Li px 105 -4.592846 6 Li pz + 98 -4.339370 6 Li s 15 -3.898588 1 Li px + 17 -3.790344 1 Li pz 134 3.214721 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.826915D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.706404D-02 + MO Center= -9.2D-01, -1.5D+00, -9.2D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 77.766681 5 Li s 131 -77.877450 7 Li s - 17 40.748238 1 Li pz 15 -40.095751 1 Li px - 134 15.159044 7 Li pz 74 -15.022667 5 Li px - 76 6.313211 5 Li pz 132 -6.105043 7 Li px - 75 -2.590681 5 Li py 133 2.532373 7 Li py + 73 77.519827 5 Li s 131 -77.376148 7 Li s + 17 40.571855 1 Li pz 15 -39.921615 1 Li px + 134 15.496850 7 Li pz 74 -15.413353 5 Li px + 76 6.008174 5 Li pz 132 -5.757358 7 Li px + 105 -1.502664 6 Li pz 103 1.463710 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.095105D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.805316D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.835354 5 Li s 131 -24.814918 7 Li s - 17 13.692616 1 Li pz 15 -13.501715 1 Li px - 69 5.963486 5 Li s 127 -5.980462 7 Li s - 13 4.717517 1 Li pz 11 -4.651530 1 Li px - 74 -3.727528 5 Li px 134 3.736525 7 Li pz + 131 -25.860907 7 Li s 73 25.583869 5 Li s + 17 14.404839 1 Li pz 15 -14.112356 1 Li px + 69 5.962808 5 Li s 127 -5.944667 7 Li s + 13 4.657021 1 Li pz 11 -4.608935 1 Li px + 134 4.085095 7 Li pz 74 -4.006555 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.208270D-03 - MO Center= -1.0D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.197781D-03 + MO Center= -1.0D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.915291 1 Li s 73 -14.701966 5 Li s - 131 -14.421590 7 Li s 98 6.058070 6 Li s - 10 -4.463189 1 Li s 102 -3.597106 6 Li s - 74 3.014625 5 Li px 134 3.002412 7 Li pz - 15 2.976965 1 Li px 76 -2.965890 5 Li pz + 14 32.350243 1 Li s 73 -16.183540 5 Li s + 131 -15.359960 7 Li s 98 4.551693 6 Li s + 10 -4.026239 1 Li s 15 3.316693 1 Li px + 74 3.179398 5 Li px 76 -3.152450 5 Li pz + 134 3.088883 7 Li pz 132 -3.045776 7 Li px - Vector 42 Occ=0.000000D+00 E=-7.750983D-04 - MO Center= -1.0D-01, -1.9D+00, -1.4D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.139552D-03 + MO Center= -9.1D-02, -2.2D+00, -1.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.858689 1 Li s 73 -2.576739 5 Li s - 131 -2.521946 7 Li s 16 1.342874 1 Li py - 104 0.809398 6 Li py 12 -0.798258 1 Li py - 98 0.767590 6 Li s 150 -0.742974 8 H s - 100 -0.729607 6 Li py 71 -0.651320 5 Li py + 14 4.869884 1 Li s 73 -4.181321 5 Li s + 131 -3.802522 7 Li s 102 3.021680 6 Li s + 10 -1.455538 1 Li s 98 1.351613 6 Li s + 16 1.253900 1 Li py 76 -0.973068 5 Li pz + 132 -0.910680 7 Li px 150 -0.913529 8 H s - Vector 43 Occ=0.000000D+00 E= 8.506517D-03 - MO Center= -9.1D-01, -1.1D+00, -8.7D-01, r^2= 5.3D+01 + Vector 43 Occ=0.000000D+00 E= 8.355909D-03 + MO Center= 2.8D-01, 4.6D-01, 2.7D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.970102 1 Li s 102 -9.225762 6 Li s - 10 3.659002 1 Li s 98 2.721960 6 Li s - 53 -2.038539 4 H s 33 -2.001312 2 H s - 103 1.627151 6 Li px 105 1.602639 6 Li pz - 131 -1.488397 7 Li s 128 -1.452445 7 Li px + 102 20.004361 6 Li s 14 -17.041290 1 Li s + 103 -3.619714 6 Li px 105 -3.565873 6 Li pz + 10 -2.931998 1 Li s 98 -2.303229 6 Li s + 33 2.158972 2 H s 53 2.107432 4 H s + 69 -1.842129 5 Li s 127 -1.848183 7 Li s - Vector 44 Occ=0.000000D+00 E= 1.247744D-02 - MO Center= -7.0D-01, -1.8D+00, -7.1D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.143986D-02 + MO Center= -3.2D-01, -5.1D-01, -2.7D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -1.452492 5 Li s 129 -1.397143 7 Li py - 131 1.386441 7 Li s 71 1.377240 5 Li py - 17 -1.022734 1 Li pz 67 -0.921116 5 Li py - 125 0.925029 7 Li py 15 0.847299 1 Li px - 75 -0.831997 5 Li py 133 0.794566 7 Li py + 102 17.687137 6 Li s 14 -14.389198 1 Li s + 98 3.879419 6 Li s 17 -3.229875 1 Li pz + 103 -3.207955 6 Li px 105 -3.078242 6 Li pz + 15 -2.889877 1 Li px 69 -2.834020 5 Li s + 127 -2.731122 7 Li s 72 -2.404349 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.304763D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276570D-02 + MO Center= -7.8D-01, -1.1D+00, -7.9D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.335212 5 Li s 131 -16.217467 7 Li s - 17 12.635632 1 Li pz 15 -12.540696 1 Li px - 74 -3.690554 5 Li px 134 3.666248 7 Li pz - 105 -3.312363 6 Li pz 127 -3.177541 7 Li s - 103 3.154454 6 Li px 69 3.124156 5 Li s + 131 -2.081065 7 Li s 73 1.974911 5 Li s + 15 -1.705745 1 Li px 17 1.638744 1 Li pz + 71 1.446913 5 Li py 129 -1.453881 7 Li py + 75 -0.988296 5 Li py 133 0.985048 7 Li py + 67 -0.953014 5 Li py 125 0.955998 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.577917D-02 - MO Center= 2.6D-01, -2.3D-01, 2.7D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.368669D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.444101 1 Li s 102 -16.650001 6 Li s - 131 -11.510272 7 Li s 73 -11.133686 5 Li s - 17 4.194675 1 Li pz 15 4.028713 1 Li px - 98 -3.772154 6 Li s 103 3.430467 6 Li px - 69 3.364473 5 Li s 105 3.340731 6 Li pz + 73 16.459309 5 Li s 131 -16.358095 7 Li s + 17 12.664729 1 Li pz 15 -12.527554 1 Li px + 74 -3.838362 5 Li px 134 3.821891 7 Li pz + 105 -3.259490 6 Li pz 127 -3.227094 7 Li s + 69 3.158491 5 Li s 103 3.140820 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.856751D-02 - MO Center= 1.4D-01, 1.1D+00, 1.3D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.821655D-02 + MO Center= 4.1D-01, -1.1D+00, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.798704 6 Li s 73 -20.501536 5 Li s - 131 -19.780546 7 Li s 14 10.649566 1 Li s - 103 -4.561311 6 Li px 105 -4.527721 6 Li pz - 76 -4.309272 5 Li pz 132 -4.155050 7 Li px - 74 3.010343 5 Li px 134 2.974364 7 Li pz + 14 35.858451 1 Li s 73 -22.899512 5 Li s + 131 -22.920344 7 Li s 102 10.370556 6 Li s + 76 -5.233653 5 Li pz 132 -5.170747 7 Li px + 134 3.433682 7 Li pz 74 3.343173 5 Li px + 10 -3.083358 1 Li s 15 2.281144 1 Li px - Vector 48 Occ=0.000000D+00 E= 2.181538D-02 - MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.181738D-02 + MO Center= -5.9D-01, -1.1D+00, -5.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.930212 6 Li s 14 -31.403882 1 Li s - 98 -9.205278 6 Li s 10 6.189247 1 Li s - 103 -5.823333 6 Li px 105 -5.705871 6 Li pz - 15 -4.997618 1 Li px 17 -4.846147 1 Li pz - 131 -3.656013 7 Li s 73 -3.484304 5 Li s + 102 42.915073 6 Li s 14 -33.621734 1 Li s + 98 -8.388215 6 Li s 103 -7.135937 6 Li px + 105 -7.032137 6 Li pz 15 -5.838035 1 Li px + 17 -5.756833 1 Li pz 10 5.569953 1 Li s + 73 -4.869326 5 Li s 131 -4.840146 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.707798D-02 - MO Center= 1.9D-01, -1.3D+00, 1.5D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.583649D-02 + MO Center= 1.3D-01, -2.0D+00, 1.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.780450 6 Li s 73 -7.535131 5 Li s - 131 -7.226338 7 Li s 105 -2.274900 6 Li pz - 103 -2.229743 6 Li px 104 -2.022584 6 Li py - 76 -1.956203 5 Li pz 132 -1.872069 7 Li px - 99 -1.438241 6 Li px 100 1.395188 6 Li py + 102 14.574022 6 Li s 131 -5.190973 7 Li s + 73 -4.863679 5 Li s 14 -4.325944 1 Li s + 103 -2.222587 6 Li px 105 -2.149759 6 Li pz + 100 1.738836 6 Li py 98 -1.660525 6 Li s + 104 -1.528989 6 Li py 71 -1.378822 5 Li py - Vector 50 Occ=0.000000D+00 E= 2.951983D-02 - MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.009640D-02 + MO Center= -5.0D-01, -1.5D+00, -5.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.182775 7 Li s 73 25.967869 5 Li s - 17 9.745508 1 Li pz 15 -9.608578 1 Li px - 69 -5.179048 5 Li s 127 5.146900 7 Li s - 76 4.160010 5 Li pz 132 -4.154101 7 Li px - 134 3.267880 7 Li pz 74 -3.164741 5 Li px + 73 29.049640 5 Li s 131 -28.855514 7 Li s + 17 11.118183 1 Li pz 15 -10.924395 1 Li px + 69 -5.664777 5 Li s 127 5.652997 7 Li s + 76 4.540612 5 Li pz 132 -4.442664 7 Li px + 134 3.740559 7 Li pz 74 -3.691650 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.160780D-02 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.188170D-02 + MO Center= -9.3D-01, -1.6D+00, -9.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.420860 5 Li s 131 -45.301022 7 Li s - 17 22.282263 1 Li pz 15 -21.874073 1 Li px - 134 8.637556 7 Li pz 74 -8.581086 5 Li px - 69 -7.771554 5 Li s 127 7.798534 7 Li s - 13 -6.468552 1 Li pz 11 6.361453 1 Li px + 73 45.131578 5 Li s 131 -45.011223 7 Li s + 17 22.416789 1 Li pz 15 -22.050570 1 Li px + 134 8.846330 7 Li pz 74 -8.792218 5 Li px + 69 -7.437622 5 Li s 127 7.419527 7 Li s + 13 -6.369677 1 Li pz 11 6.270008 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.112888D-02 - MO Center= -6.6D-01, -1.7D+00, -6.6D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.079179D-02 + MO Center= -6.9D-01, -1.5D+00, -6.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.348952 1 Li py 16 -2.097597 1 Li py - 8 -1.255846 1 Li py 100 -0.885465 6 Li py - 75 0.879293 5 Li py 133 0.882583 7 Li py - 71 -0.827748 5 Li py 129 -0.828750 7 Li py - 13 -0.631956 1 Li pz 11 -0.610481 1 Li px + 102 3.894181 6 Li s 12 -2.503971 1 Li py + 16 2.205239 1 Li py 73 -1.426771 5 Li s + 131 -1.427975 7 Li s 8 1.300874 1 Li py + 75 -1.005213 5 Li py 133 -1.004324 7 Li py + 14 -0.982150 1 Li s 100 0.962117 6 Li py - Vector 53 Occ=0.000000D+00 E= 4.418012D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.447677D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.923915 1 Li s 73 -14.000914 5 Li s - 131 -14.029632 7 Li s 10 -5.064580 1 Li s - 98 -5.081522 6 Li s 53 3.563217 4 H s - 134 3.530763 7 Li pz 33 3.505000 2 H s - 74 3.488471 5 Li px 127 2.656796 7 Li s + 14 27.702450 1 Li s 73 -15.428121 5 Li s + 131 -15.285859 7 Li s 10 -5.077232 1 Li s + 98 -5.040193 6 Li s 33 3.760777 2 H s + 53 3.763746 4 H s 74 3.738307 5 Li px + 134 3.751137 7 Li pz 102 3.604941 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.347860D-02 - MO Center= -1.7D-01, -1.5D+00, -2.7D-01, r^2= 1.3D+01 + Vector 54 Occ=0.000000D+00 E= 5.338547D-02 + MO Center= -2.3D-01, -1.5D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.837697 4 H s 131 2.341545 7 Li s - 69 -1.448875 5 Li s 14 -1.155579 1 Li s - 98 -1.118602 6 Li s 73 -1.019506 5 Li s - 17 -0.969562 1 Li pz 15 0.920456 1 Li px - 10 0.893292 1 Li s 142 0.710706 7 Li dxy + 33 2.039922 2 H s 14 -1.725424 1 Li s + 98 -1.292700 6 Li s 73 1.205996 5 Li s + 127 -1.156966 7 Li s 10 1.106513 1 Li s + 53 0.851177 4 H s 87 0.793730 5 Li dyz + 142 -0.793815 7 Li dxy 116 -0.598112 6 Li dyz - Vector 55 Occ=0.000000D+00 E= 5.684488D-02 - MO Center= -3.5D-02, -1.1D+00, 1.8D-02, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.644613D-02 + MO Center= -1.1D-02, -1.3D+00, -7.3D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 9.978484 6 Li s 33 -9.149031 2 H s - 53 -8.814041 4 H s 10 -8.362039 1 Li s - 14 8.059774 1 Li s 73 -5.806498 5 Li s - 131 -5.532243 7 Li s 127 4.738887 7 Li s - 69 4.541313 5 Li s 102 2.990408 6 Li s + 14 10.694418 1 Li s 98 9.189646 6 Li s + 53 -8.819172 4 H s 33 -8.600813 2 H s + 10 -8.138545 1 Li s 69 5.029808 5 Li s + 127 4.907167 7 Li s 131 -4.542667 7 Li s + 73 -4.346635 5 Li s 99 -2.481683 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.012499D-02 - MO Center= -4.1D-01, -1.3D+00, -3.7D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.046213D-02 + MO Center= -3.2D-01, -1.4D+00, -3.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.407014 2 H s 53 -11.421487 4 H s - 73 11.377671 5 Li s 131 -11.308095 7 Li s - 17 6.956342 1 Li pz 15 -6.842119 1 Li px - 127 -6.396151 7 Li s 69 6.336828 5 Li s - 72 2.462617 5 Li pz 128 -2.458450 7 Li px + 73 12.101324 5 Li s 131 -12.034491 7 Li s + 33 11.537319 2 H s 53 -11.472723 4 H s + 17 7.292877 1 Li pz 15 -7.189145 1 Li px + 69 6.396692 5 Li s 127 -6.400125 7 Li s + 72 2.504085 5 Li pz 128 -2.479599 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.065953D-02 - MO Center= -4.0D-01, 4.4D-02, -4.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.308297D-02 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.440414 4 H s 33 6.246996 2 H s - 10 -4.130564 1 Li s 14 2.852671 1 Li s - 69 -2.178585 5 Li s 127 -2.069972 7 Li s - 150 -2.006087 8 H s 43 1.977512 3 H s - 11 -1.829499 1 Li px 13 -1.819288 1 Li pz + 53 10.020384 4 H s 33 9.925213 2 H s + 102 6.840265 6 Li s 10 -4.702021 1 Li s + 69 -3.383774 5 Li s 127 -3.317455 7 Li s + 73 -3.162905 5 Li s 131 -3.087827 7 Li s + 98 -2.812798 6 Li s 11 -2.214110 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.651750D-02 - MO Center= 1.8D-01, 5.1D-01, 2.1D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.819719D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.181432 6 Li s 53 8.113823 4 H s - 33 7.665622 2 H s 98 -3.887279 6 Li s - 73 -3.729005 5 Li s 131 -3.586594 7 Li s - 69 -2.779790 5 Li s 127 -2.502117 7 Li s - 43 -2.477734 3 H s 10 -2.232267 1 Li s + 102 5.559363 6 Li s 14 -3.144778 1 Li s + 150 -2.587701 8 H s 43 2.324315 3 H s + 33 -2.241310 2 H s 98 2.151579 6 Li s + 149 1.814128 8 H s 42 -1.736964 3 H s + 53 -1.593321 4 H s 73 -1.248108 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.415667D-02 - MO Center= -5.1D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.436183D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.079086 2 H s 53 -6.906260 4 H s - 131 -5.651740 7 Li s 73 5.496670 5 Li s - 17 2.770302 1 Li pz 15 -2.733430 1 Li px - 68 1.536994 5 Li pz 65 1.509991 5 Li s - 124 -1.510655 7 Li px 97 -1.499354 6 Li pz + 53 -6.951363 4 H s 33 6.865035 2 H s + 131 -5.726256 7 Li s 73 5.597550 5 Li s + 15 -2.803423 1 Li px 17 2.765637 1 Li pz + 68 1.544200 5 Li pz 124 -1.513454 7 Li px + 65 1.502253 5 Li s 123 -1.482014 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.187363D-02 - MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.198330D-02 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.198881 7 Li s 69 10.102373 5 Li s - 33 7.550282 2 H s 53 -7.309595 4 H s - 13 6.260543 1 Li pz 11 -6.158987 1 Li px - 131 5.410225 7 Li s 73 -5.324030 5 Li s - 130 3.030193 7 Li pz 70 -2.982137 5 Li px + 69 10.213172 5 Li s 127 -10.144236 7 Li s + 53 -7.504474 4 H s 33 7.400344 2 H s + 11 -6.224705 1 Li px 13 6.221849 1 Li pz + 73 -5.567463 5 Li s 131 5.335808 7 Li s + 70 -3.026491 5 Li px 130 3.036685 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.542034D-02 - MO Center= 7.0D-02, 5.8D-01, 7.4D-02, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.538733D-02 + MO Center= 2.3D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.360238 6 Li s 150 -2.630379 8 H s - 43 2.236583 3 H s 98 2.193302 6 Li s - 53 -1.820847 4 H s 73 -1.744228 5 Li s - 149 1.573423 8 H s 42 -1.396574 3 H s - 10 -1.374467 1 Li s 69 1.231380 5 Li s + 102 8.603244 6 Li s 14 -6.568075 1 Li s + 150 -3.480002 8 H s 43 3.392855 3 H s + 149 1.939610 8 H s 42 -1.927852 3 H s + 98 1.915009 6 Li s 10 -1.645681 1 Li s + 103 -1.250026 6 Li px 105 -1.202072 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.007324D-01 - MO Center= -7.2D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007116D-01 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.781665 5 Li dxy 145 -0.776836 7 Li dyz - 28 0.381999 1 Li dyz 25 -0.372969 1 Li dxy - 86 0.300725 5 Li dyy 143 0.296704 7 Li dxz - 144 -0.293133 7 Li dyy 85 -0.290978 5 Li dxz - 116 -0.281296 6 Li dyz 113 0.268652 6 Li dxy + 84 0.955704 5 Li dxy 145 -0.955177 7 Li dyz + 28 0.408787 1 Li dyz 25 -0.400967 1 Li dxy + 116 -0.299147 6 Li dyz 113 0.292453 6 Li dxy + 142 -0.229022 7 Li dxy 87 0.213585 5 Li dyz + 125 -0.109573 7 Li py 67 0.108929 5 Li py - Vector 63 Occ=0.000000D+00 E= 1.260984D-01 - MO Center= 1.7D-02, -1.2D+00, 8.3D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252106D-01 + MO Center= 1.1D-01, -1.4D+00, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.937815 2 H s 53 -3.901055 4 H s - 10 3.625849 1 Li s 94 1.976725 6 Li s - 102 1.777650 6 Li s 14 -1.485195 1 Li s - 95 -1.465914 6 Li px 97 -1.427084 6 Li pz - 124 1.209985 7 Li px 68 1.198323 5 Li pz + 33 -3.924384 2 H s 53 -3.920086 4 H s + 10 3.861523 1 Li s 14 -2.030877 1 Li s + 94 1.951478 6 Li s 95 -1.557475 6 Li px + 97 -1.530258 6 Li pz 68 1.236408 5 Li pz + 124 1.228859 7 Li px 11 0.963177 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.338529D-01 - MO Center= -4.1D-01, -1.5D+00, -5.9D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.336656D-01 + MO Center= -4.8D-01, -1.5D+00, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.349051 4 H s 33 4.225391 2 H s - 13 -2.626413 1 Li pz 11 2.606610 1 Li px - 69 -2.223101 5 Li s 127 2.189561 7 Li s - 70 1.100447 5 Li px 130 -1.086344 7 Li pz - 65 1.018950 5 Li s 123 -0.986276 7 Li s + 53 -4.308486 4 H s 33 4.257197 2 H s + 13 -2.666480 1 Li pz 11 2.630337 1 Li px + 69 -2.250164 5 Li s 127 2.247174 7 Li s + 130 -1.129001 7 Li pz 70 1.122928 5 Li px + 65 1.011614 5 Li s 123 -1.001104 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.401090D-01 - MO Center= -8.2D-01, -1.7D+00, -7.1D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403836D-01 + MO Center= -7.6D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.950285 4 H s 33 3.882855 2 H s - 10 -2.252759 1 Li s 14 1.438963 1 Li s - 98 -1.123965 6 Li s 94 -1.024234 6 Li s - 11 -0.945769 1 Li px 102 -0.885138 6 Li s - 127 -0.883950 7 Li s 13 -0.832320 1 Li pz + 33 3.825900 2 H s 53 3.811302 4 H s + 10 -2.204851 1 Li s 94 -1.024399 6 Li s + 98 -1.007817 6 Li s 11 -0.956178 1 Li px + 13 -0.955951 1 Li pz 102 -0.855134 6 Li s + 69 -0.809707 5 Li s 127 -0.794208 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.439646D-01 - MO Center= -7.8D-01, -1.6D+00, -7.6D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 1.433666D-01 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.964743 6 Li s 73 -1.470413 5 Li s - 131 -1.399985 7 Li s 14 -0.957955 1 Li s - 84 -0.763086 5 Li dxy 145 -0.762277 7 Li dyz - 53 -0.746616 4 H s 33 -0.695331 2 H s - 98 0.644781 6 Li s 103 -0.615729 6 Li px + 102 2.830441 6 Li s 73 -1.262135 5 Li s + 131 -1.228101 7 Li s 84 -1.032417 5 Li dxy + 145 -1.026048 7 Li dyz 103 -0.481035 6 Li px + 105 -0.474466 6 Li pz 142 -0.452027 7 Li dxy + 25 0.449375 1 Li dxy 33 -0.447994 2 H s - Vector 67 Occ=0.000000D+00 E= 1.672530D-01 - MO Center= -4.7D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668706D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.546135 6 Li s 73 -0.970378 5 Li s - 131 -0.923977 7 Li s 87 -0.902713 5 Li dyz - 142 -0.900561 7 Li dxy 145 0.763584 7 Li dyz - 84 0.752119 5 Li dxy 14 -0.526986 1 Li s - 43 -0.437306 3 H s 113 -0.424321 6 Li dxy + 102 1.981388 6 Li s 73 -1.218913 5 Li s + 131 -1.213025 7 Li s 87 -0.982953 5 Li dyz + 142 -0.970615 7 Li dxy 145 0.791283 7 Li dyz + 84 0.775316 5 Li dxy 14 0.606831 1 Li s + 113 -0.524645 6 Li dxy 116 -0.515148 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.834632D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.828494D-01 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.080313 6 Li dyz 113 1.054212 6 Li dxy - 87 -0.685025 5 Li dyz 142 0.671950 7 Li dxy - 117 0.304544 6 Li dzz 112 -0.293122 6 Li dxx - 85 0.275142 5 Li dxz 86 -0.275083 5 Li dyy - 144 0.274114 7 Li dyy 143 -0.269103 7 Li dxz + 116 -1.149816 6 Li dyz 113 1.127927 6 Li dxy + 87 -0.837464 5 Li dyz 142 0.838018 7 Li dxy + 84 -0.278942 5 Li dxy 145 0.266976 7 Li dyz + 28 0.244390 1 Li dyz 25 -0.239109 1 Li dxy + 71 -0.152974 5 Li py 129 0.152211 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983559D-01 - MO Center= -2.5D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981689D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.379993 6 Li s 33 -2.306001 2 H s - 53 -2.292235 4 H s 69 -1.546934 5 Li s - 102 -1.528680 6 Li s 127 -1.519980 7 Li s - 99 -1.344218 6 Li px 101 -1.322015 6 Li pz - 14 1.225781 1 Li s 85 1.145224 5 Li dxz + 98 4.855827 6 Li s 33 -3.002840 2 H s + 53 -3.007401 4 H s 14 1.965249 1 Li s + 102 -1.720275 6 Li s 99 -1.482915 6 Li px + 101 -1.460002 6 Li pz 127 -1.379024 7 Li s + 69 -1.368744 5 Li s 85 1.119415 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141595D-01 - MO Center= -2.3D-01, -1.4D+00, -2.9D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.137115D-01 + MO Center= -3.7D-02, -1.3D+00, -4.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.517759 4 H s 33 12.170731 2 H s - 98 -9.345105 6 Li s 14 -5.571205 1 Li s - 94 -3.969286 6 Li s 69 -3.461165 5 Li s - 127 -3.344298 7 Li s 6 -2.860742 1 Li s - 65 -2.641836 5 Li s 123 -2.554656 7 Li s + 33 12.256609 2 H s 53 12.262666 4 H s + 98 -9.789267 6 Li s 94 -4.239429 6 Li s + 14 -3.818674 1 Li s 102 3.634001 6 Li s + 69 -3.272138 5 Li s 127 -3.259330 7 Li s + 6 -2.751726 1 Li s 65 -2.625495 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.244415D-01 - MO Center= 3.1D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221151D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.918475 6 Li s 14 -4.447916 1 Li s - 53 -3.407222 4 H s 33 -3.157703 2 H s - 73 2.195960 5 Li s 131 2.119786 7 Li s - 52 -1.677491 4 H s 32 -1.536617 2 H s - 99 -1.286198 6 Li px 94 1.277926 6 Li s + 14 5.075808 1 Li s 98 -3.029218 6 Li s + 131 -2.152979 7 Li s 73 -2.137318 5 Li s + 69 1.799444 5 Li s 127 1.802060 7 Li s + 115 1.275459 6 Li dyy 52 1.158796 4 H s + 32 1.150162 2 H s 10 -1.131455 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.346330D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.347652D-01 + MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.280644 7 Li s 73 6.229699 5 Li s - 17 4.591622 1 Li pz 15 -4.513837 1 Li px - 69 2.841207 5 Li s 127 -2.846751 7 Li s - 33 2.421100 2 H s 53 -2.237574 4 H s - 32 1.590810 2 H s 52 -1.516050 4 H s + 73 6.313578 5 Li s 131 -6.282589 7 Li s + 17 4.625634 1 Li pz 15 -4.551925 1 Li px + 69 2.872772 5 Li s 127 -2.877702 7 Li s + 33 2.375552 2 H s 53 -2.359646 4 H s + 32 1.567274 2 H s 52 -1.565253 4 H s - Vector 73 Occ=0.000000D+00 E= 2.457353D-01 - MO Center= -9.2D-01, -1.7D+00, -9.5D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.461347D-01 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.731330 2 H s 53 -6.582760 4 H s - 73 -5.113992 5 Li s 131 5.082145 7 Li s - 69 2.785905 5 Li s 127 -2.790842 7 Li s - 17 -2.043196 1 Li pz 15 1.995512 1 Li px - 52 -1.999589 4 H s 32 1.956010 2 H s + 33 6.592219 2 H s 53 -6.613263 4 H s + 73 -5.219527 5 Li s 131 5.202323 7 Li s + 69 2.758649 5 Li s 127 -2.743156 7 Li s + 17 -2.106425 1 Li pz 15 2.074912 1 Li px + 32 1.935742 2 H s 52 -1.930598 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540499D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519133D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.533463 6 Li s 14 -1.214149 1 Li s - 113 -1.100946 6 Li dxy 116 -1.075903 6 Li dyz - 25 -1.069405 1 Li dxy 28 -1.059853 1 Li dyz - 26 0.815171 1 Li dxz 27 -0.796689 1 Li dyy - 98 0.796418 6 Li s 115 -0.755292 6 Li dyy + 102 2.120007 6 Li s 25 -1.544030 1 Li dxy + 28 -1.517177 1 Li dyz 113 -1.398564 6 Li dxy + 116 -1.382461 6 Li dyz 73 -0.951715 5 Li s + 131 -0.800862 7 Li s 8 -0.721166 1 Li py + 96 0.637663 6 Li py 105 -0.364945 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.764354D-01 - MO Center= -6.3D-02, -1.2D+00, -1.5D-01, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753920D-01 + MO Center= 1.2D-01, -1.3D+00, 7.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.858500 1 Li s 53 -5.369923 4 H s - 94 5.307510 6 Li s 52 -5.162466 4 H s - 33 -4.757354 2 H s 32 -4.716211 2 H s - 97 -3.403748 6 Li pz 102 -3.339779 6 Li s - 68 3.306574 5 Li pz 95 -3.229196 6 Li px + 14 6.939962 1 Li s 94 5.392545 6 Li s + 52 -4.758249 4 H s 32 -4.583173 2 H s + 53 -4.523093 4 H s 33 -4.264152 2 H s + 102 -4.133909 6 Li s 97 -3.676599 6 Li pz + 95 -3.639350 6 Li px 68 3.104532 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.781810D-01 - MO Center= -9.8D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.784573D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.734728 2 H s 53 -1.475583 4 H s - 28 1.326125 1 Li dyz 25 -1.286462 1 Li dxy - 32 1.147438 2 H s 145 0.962791 7 Li dyz - 52 -0.953999 4 H s 84 -0.938571 5 Li dxy - 142 -0.790327 7 Li dxy 87 0.771338 5 Li dyz + 28 -1.579036 1 Li dyz 25 1.554247 1 Li dxy + 145 -1.064216 7 Li dyz 84 1.055525 5 Li dxy + 87 -0.714792 5 Li dyz 142 0.690287 7 Li dxy + 53 0.499971 4 H s 33 -0.378274 2 H s + 52 0.326510 4 H s 32 -0.256523 2 H s - Vector 77 Occ=0.000000D+00 E= 2.807697D-01 - MO Center= -8.4D-01, -1.7D+00, -7.7D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.807741D-01 + MO Center= -8.1D-01, -1.5D+00, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.212308 2 H s 53 -8.965951 4 H s - 32 5.915992 2 H s 52 -5.674914 4 H s - 95 3.406125 6 Li px 127 -3.359203 7 Li s - 97 -3.223046 6 Li pz 69 3.204227 5 Li s - 124 -3.143604 7 Li px 68 2.968895 5 Li pz + 33 9.309644 2 H s 53 -9.179912 4 H s + 32 5.956717 2 H s 52 -5.832400 4 H s + 95 3.395950 6 Li px 127 -3.385382 7 Li s + 97 -3.348222 6 Li pz 69 3.323692 5 Li s + 124 -3.233853 7 Li px 68 3.154781 5 Li pz - Vector 78 Occ=0.000000D+00 E= 2.999008D-01 - MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.976086D-01 + MO Center= -4.7D-01, -1.3D+00, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.746943 1 Li s 102 -11.682655 6 Li s - 10 -5.640136 1 Li s 6 -4.803274 1 Li s - 7 -3.760843 1 Li px 9 -3.726076 1 Li pz - 94 2.979478 6 Li s 95 -2.975243 6 Li px - 97 -2.932699 6 Li pz 98 2.829937 6 Li s + 14 15.700969 1 Li s 102 -11.517917 6 Li s + 10 -5.623564 1 Li s 6 -4.842989 1 Li s + 7 -3.940663 1 Li px 9 -3.870129 1 Li pz + 53 3.430846 4 H s 33 3.356473 2 H s + 114 2.874138 6 Li dxz 95 -2.830308 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.125279D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124902D-01 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.856691 2 H s 53 -6.783762 4 H s - 127 -6.077244 7 Li s 69 6.029267 5 Li s - 73 -5.321012 5 Li s 131 5.326732 7 Li s - 123 -3.657632 7 Li s 65 3.609297 5 Li s - 32 3.415685 2 H s 52 -3.354925 4 H s + 33 6.822972 2 H s 53 -6.782591 4 H s + 69 6.056945 5 Li s 127 -6.061999 7 Li s + 73 -5.279444 5 Li s 131 5.257467 7 Li s + 65 3.632322 5 Li s 123 -3.645614 7 Li s + 32 3.381180 2 H s 52 -3.358403 4 H s - Vector 80 Occ=0.000000D+00 E= 3.315415D-01 - MO Center= -3.6D-01, -7.8D-01, -3.5D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294057D-01 + MO Center= -4.2D-01, -5.6D-01, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.688308 1 Li s 73 -6.407443 5 Li s - 131 -6.417500 7 Li s 10 -2.686046 1 Li s - 123 2.505690 7 Li s 65 2.489208 5 Li s - 26 2.006669 1 Li dxz 127 1.849640 7 Li s - 69 1.836683 5 Li s 102 1.724819 6 Li s + 14 11.258319 1 Li s 73 -6.565472 5 Li s + 131 -6.494066 7 Li s 10 -2.878899 1 Li s + 65 2.570426 5 Li s 123 2.545659 7 Li s + 26 1.945129 1 Li dxz 69 1.925475 5 Li s + 127 1.902656 7 Li s 68 1.593425 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.617552D-01 - MO Center= -9.8D-02, 3.1D-01, -1.8D-01, r^2= 2.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.582309D-01 + MO Center= 1.9D-01, 1.0D+00, 2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.898061 6 Li s 14 -6.256835 1 Li s - 53 5.685870 4 H s 33 4.924192 2 H s - 98 -3.249773 6 Li s 73 -2.868041 5 Li s - 69 -1.929012 5 Li s 105 -1.906539 6 Li pz - 103 -1.870063 6 Li px 127 -1.872827 7 Li s + 102 10.245961 6 Li s 131 -4.740466 7 Li s + 73 -4.059749 5 Li s 33 3.096689 2 H s + 53 2.782876 4 H s 98 -2.720543 6 Li s + 103 -1.770191 6 Li px 105 -1.700023 6 Li pz + 94 -1.606461 6 Li s 95 1.364824 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.620761D-01 - MO Center= -2.8D-01, -6.8D-01, -3.2D-01, r^2= 2.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.620650D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.733842 6 Li s 131 -3.228931 7 Li s - 73 -2.393885 5 Li s 103 -0.897426 6 Li px - 67 0.874160 5 Li py 94 -0.847969 6 Li s - 105 -0.833757 6 Li pz 125 0.825407 7 Li py - 10 -0.788540 1 Li s 132 -0.746512 7 Li px + 14 6.396701 1 Li s 33 -4.674672 2 H s + 53 -4.596043 4 H s 73 -2.447432 5 Li s + 131 -2.359845 7 Li s 6 -2.254777 1 Li s + 127 2.256112 7 Li s 69 2.240093 5 Li s + 98 2.029252 6 Li s 10 -1.930040 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.631100D-01 - MO Center= 2.4D-01, 9.8D-01, 2.1D-01, r^2= 2.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.641250D-01 + MO Center= 1.6D-02, -4.0D-01, -3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.835457 6 Li s 73 -7.278844 5 Li s - 131 -4.065512 7 Li s 14 2.114273 1 Li s - 10 -2.051844 1 Li s 33 -2.055157 2 H s - 94 -1.645444 6 Li s 6 -1.562689 1 Li s - 105 -1.513052 6 Li pz 76 -1.437716 5 Li pz + 73 11.385037 5 Li s 102 -5.936568 6 Li s + 131 -5.879447 7 Li s 53 -5.836284 4 H s + 33 4.188235 2 H s 17 4.139148 1 Li pz + 15 -3.583005 1 Li px 97 -2.222726 6 Li pz + 52 -2.091027 4 H s 32 2.074523 2 H s - Vector 84 Occ=0.000000D+00 E= 3.639631D-01 - MO Center= -3.2D-01, -1.3D+00, -2.9D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.642077D-01 + MO Center= -3.5D-01, -7.9D-01, -6.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.713448 7 Li s 73 -12.372713 5 Li s - 33 -7.784373 2 H s 53 7.564357 4 H s - 15 5.879482 1 Li px 17 -5.787929 1 Li pz - 52 3.221649 4 H s 32 -3.144756 2 H s - 95 -2.617357 6 Li px 97 2.452573 6 Li pz + 131 12.352647 7 Li s 73 -7.993785 5 Li s + 33 -6.522672 2 H s 53 5.364196 4 H s + 15 4.714012 1 Li px 102 -4.676501 6 Li s + 17 -4.402009 1 Li pz 32 -2.472504 2 H s + 52 2.463220 4 H s 95 -2.372129 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.715521D-01 - MO Center= -7.0D-01, -1.6D+00, -6.4D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.715836D-01 + MO Center= -6.4D-01, -1.4D+00, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.574592 1 Li s 10 2.440340 1 Li s - 94 -2.406667 6 Li s 102 -2.175235 6 Li s - 98 -2.025584 6 Li s 33 1.372500 2 H s - 6 1.201687 1 Li s 53 1.147169 4 H s - 127 -1.096210 7 Li s 69 -1.081476 5 Li s + 14 3.641493 1 Li s 94 -2.537177 6 Li s + 10 2.350553 1 Li s 98 -2.258004 6 Li s + 53 1.474178 4 H s 33 1.445562 2 H s + 131 -1.195586 7 Li s 73 -1.182701 5 Li s + 6 1.176375 1 Li s 69 -1.136717 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.732874D-01 - MO Center= -8.0D-01, -1.6D+00, -7.5D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731410D-01 + MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 -1.165362 7 Li py 67 1.156957 5 Li py - 121 0.832950 7 Li py 63 -0.825055 5 Li py - 129 0.711517 7 Li py 71 -0.705762 5 Li py - 28 0.537926 1 Li dyz 25 -0.526950 1 Li dxy - 124 0.331064 7 Li px 66 -0.319193 5 Li px + 67 1.239969 5 Li py 125 -1.237312 7 Li py + 63 -0.884727 5 Li py 121 0.883292 7 Li py + 71 -0.755224 5 Li py 129 0.754352 7 Li py + 28 0.573966 1 Li dyz 25 -0.567043 1 Li dxy + 145 0.293333 7 Li dyz 84 -0.291738 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.867124D-01 - MO Center= -7.1D-01, -1.6D+00, -5.5D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862275D-01 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.547722 6 Li s 53 -2.792265 4 H s - 33 -2.611922 2 H s 94 -1.931418 6 Li s - 131 -1.848982 7 Li s 73 -1.818382 5 Li s - 115 1.602140 6 Li dyy 117 1.539126 6 Li dzz - 112 1.502176 6 Li dxx 127 1.223164 7 Li s + 102 4.229194 6 Li s 33 -2.580454 2 H s + 53 -2.591505 4 H s 73 -2.065224 5 Li s + 131 -2.067391 7 Li s 94 -2.026966 6 Li s + 115 1.672829 6 Li dyy 112 1.581427 6 Li dxx + 117 1.581143 6 Li dzz 69 1.192834 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.890928D-01 - MO Center= 1.1D-01, -1.2D+00, -9.3D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.891268D-01 + MO Center= 7.7D-02, -1.4D+00, 5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.745216 4 H s 33 2.714973 2 H s - 13 -0.936223 1 Li pz 11 0.855124 1 Li px - 51 -0.707487 4 H s 31 0.685784 2 H s - 101 -0.642978 6 Li pz 88 0.625186 5 Li dzz - 66 -0.610709 5 Li px 99 0.589019 6 Li px + 53 -2.800276 4 H s 33 2.765604 2 H s + 13 -0.913095 1 Li pz 11 0.904085 1 Li px + 31 0.696202 2 H s 51 -0.698519 4 H s + 101 -0.641583 6 Li pz 88 0.637696 5 Li dzz + 99 0.628590 6 Li px 141 -0.623653 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.931758D-01 - MO Center= 6.6D-01, -7.3D-01, 6.3D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922836D-01 + MO Center= 7.3D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.447582 6 Li py 92 -1.111276 6 Li py - 102 -1.104547 6 Li s 100 -1.021513 6 Li py - 104 0.557792 6 Li py 131 0.542917 7 Li s - 73 0.522277 5 Li s 95 -0.479079 6 Li px - 97 -0.454344 6 Li pz 8 -0.439238 1 Li py + 96 1.502349 6 Li py 102 1.274132 6 Li s + 92 -1.140675 6 Li py 100 -1.049329 6 Li py + 104 0.566623 6 Li py 131 -0.536144 7 Li s + 42 0.522893 3 H s 8 -0.503056 1 Li py + 73 -0.499207 5 Li s 43 -0.389222 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126606D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.125267D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.655352 1 Li py 12 -1.227809 1 Li py - 4 -1.187674 1 Li py 16 0.777624 1 Li py - 7 -0.444386 1 Li px 9 -0.421599 1 Li pz - 75 -0.390273 5 Li py 133 -0.390891 7 Li py - 71 0.366174 5 Li py 129 0.367721 7 Li py + 8 1.747475 1 Li py 12 -1.294861 1 Li py + 102 1.283036 6 Li s 4 -1.230702 1 Li py + 33 1.121809 2 H s 53 1.082204 4 H s + 16 0.818225 1 Li py 98 -0.579581 6 Li s + 95 0.499533 6 Li px 88 -0.473695 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.152027D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145516D-01 + MO Center= -1.5D-01, -1.4D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.818258 4 H s 33 5.753045 2 H s - 98 -3.435638 6 Li s 95 2.672685 6 Li px - 97 2.669270 6 Li pz 68 -2.193380 5 Li pz - 124 -2.166155 7 Li px 88 -2.132485 5 Li dzz - 141 -2.113013 7 Li dxx 14 1.999763 1 Li s + 33 5.678932 2 H s 53 5.664084 4 H s + 98 -3.347052 6 Li s 95 2.790316 6 Li px + 97 2.737198 6 Li pz 68 -2.276149 5 Li pz + 124 -2.267351 7 Li px 88 -2.218368 5 Li dzz + 141 -2.209183 7 Li dxx 14 2.184138 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.255708D-01 - MO Center= -1.8D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256459D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.318011 2 H s 53 -5.289133 4 H s - 95 3.055821 6 Li px 97 -3.058380 6 Li pz - 32 2.747095 2 H s 52 -2.748542 4 H s - 127 -2.256029 7 Li s 69 2.228396 5 Li s - 73 -2.235958 5 Li s 131 2.214697 7 Li s + 53 -5.294242 4 H s 33 5.263514 2 H s + 97 -3.085997 6 Li pz 95 3.038195 6 Li px + 32 2.745346 2 H s 52 -2.750676 4 H s + 73 -2.295481 5 Li s 131 2.303787 7 Li s + 69 2.277149 5 Li s 127 -2.271729 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.437015D-01 - MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446337D-01 + MO Center= -6.8D-01, -1.3D+00, -6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.717044 2 H s 53 5.653951 4 H s - 26 -5.195065 1 Li dxz 98 -4.039739 6 Li s - 68 -2.967734 5 Li pz 124 -2.956796 7 Li px - 88 -2.490131 5 Li dzz 141 -2.479495 7 Li dxx - 146 -2.432235 7 Li dzz 102 2.415665 6 Li s + 33 -5.799352 2 H s 53 -5.765808 4 H s + 26 5.666236 1 Li dxz 98 4.448598 6 Li s + 68 3.031665 5 Li pz 124 2.990819 7 Li px + 88 2.531855 5 Li dzz 141 2.499545 7 Li dxx + 146 2.499273 7 Li dzz 7 2.486634 1 Li px - Vector 94 Occ=0.000000D+00 E= 4.592635D-01 - MO Center= 7.5D-01, 3.9D+00, 7.8D-01, r^2= 6.1D+00 + Vector 94 Occ=0.000000D+00 E= 4.618631D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.285236 1 Li px 9 -1.279809 1 Li pz - 52 -1.235026 4 H s 32 1.224500 2 H s - 13 0.813793 1 Li pz 11 -0.797237 1 Li px - 53 -0.779791 4 H s 33 0.661685 2 H s - 131 -0.628944 7 Li s 69 0.591960 5 Li s + 32 2.350992 2 H s 52 -2.359639 4 H s + 9 -2.170210 1 Li pz 7 2.134336 1 Li px + 69 1.821364 5 Li s 127 -1.816576 7 Li s + 13 1.683592 1 Li pz 11 -1.660158 1 Li px + 33 1.553953 2 H s 53 -1.552574 4 H s - Vector 95 Occ=0.000000D+00 E= 4.699092D-01 - MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.712687D-01 + MO Center= -5.2D-01, -1.1D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.039152 5 Li s 131 -7.056431 7 Li s - 53 5.214260 4 H s 69 -5.190320 5 Li s - 127 5.178102 7 Li s 33 -5.116293 2 H s - 32 -5.085610 2 H s 52 5.101189 4 H s - 9 4.067858 1 Li pz 7 -4.045810 1 Li px + 73 7.073968 5 Li s 131 -7.076563 7 Li s + 53 5.071243 4 H s 33 -5.029298 2 H s + 69 -4.929623 5 Li s 127 4.900089 7 Li s + 32 -4.674419 2 H s 52 4.690725 4 H s + 9 3.716866 1 Li pz 7 -3.653877 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.873802D-01 - MO Center= -4.0D-01, -5.4D-01, -4.0D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.915042D-01 + MO Center= -5.9D-01, -1.4D+00, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.351067 1 Li dxx 29 3.355012 1 Li dzz - 95 2.419833 6 Li px 97 2.392177 6 Li pz - 7 2.309468 1 Li px 9 2.275748 1 Li pz - 6 -1.977461 1 Li s 112 -1.929492 6 Li dxx - 117 -1.909887 6 Li dzz 102 1.885212 6 Li s + 24 3.697054 1 Li dxx 29 3.685270 1 Li dzz + 7 2.952244 1 Li px 9 2.872243 1 Li pz + 95 2.724963 6 Li px 97 2.664738 6 Li pz + 102 2.320645 6 Li s 112 -2.271948 6 Li dxx + 117 -2.230845 6 Li dzz 114 -2.095100 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.070584D-01 - MO Center= 5.9D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961434D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.424286 6 Li s 33 -4.724697 2 H s - 53 -4.689638 4 H s 94 2.310319 6 Li s - 99 -1.778388 6 Li px 101 -1.736705 6 Li pz - 10 -1.727077 1 Li s 68 1.500368 5 Li pz - 124 1.494988 7 Li px 88 1.378447 5 Li dzz + 98 4.440091 6 Li s 53 -3.346180 4 H s + 33 -3.275500 2 H s 94 1.792470 6 Li s + 14 1.258947 1 Li s 99 -1.224816 6 Li px + 101 -1.201482 6 Li pz 6 1.093710 1 Li s + 102 -1.091211 6 Li s 68 1.016294 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.232360D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.711589 5 Li s 131 -3.694275 7 Li s + 68 -2.463256 5 Li pz 124 2.457100 7 Li px + 88 -2.406764 5 Li dzz 141 2.395268 7 Li dxx + 65 2.365407 5 Li s 123 -2.342783 7 Li s + 9 -2.101346 1 Li pz 7 2.074201 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.311221D-01 + MO Center= 3.4D-01, 1.0D+00, 3.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.137674 4 H s 33 7.072478 2 H s + 98 -5.464819 6 Li s 32 4.369142 2 H s + 52 4.389949 4 H s 112 -2.711276 6 Li dxx + 117 -2.708864 6 Li dzz 95 2.555416 6 Li px + 97 2.509498 6 Li pz 42 2.325078 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.354987D-01 + MO Center= 4.9D-01, 2.4D+00, 5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.979127 6 Li s 33 5.218391 2 H s + 53 5.189147 4 H s 14 -4.215111 1 Li s + 32 3.511430 2 H s 52 3.486762 4 H s + 149 3.093444 8 H s 98 -2.960861 6 Li s + 42 -2.894507 3 H s 150 -2.479303 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.140252D-01 + MO Center= 9.1D-02, -1.4D+00, 7.6D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.259290 2 H s 52 -9.290750 4 H s + 97 -3.741051 6 Li pz 95 3.667014 6 Li px + 53 -3.335389 4 H s 33 3.297854 2 H s + 65 3.293957 5 Li s 123 -3.277662 7 Li s + 68 3.052362 5 Li pz 124 -3.023399 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.322724D-01 + MO Center= 4.1D-02, -1.4D+00, 3.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.345060 2 H s 52 8.346797 4 H s + 94 -5.914932 6 Li s 68 -3.547276 5 Li pz + 124 -3.522094 7 Li px 6 -3.264318 1 Li s + 53 3.101865 4 H s 33 3.082815 2 H s + 95 3.060768 6 Li px 97 3.013963 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615852D-01 + MO Center= -2.1D-02, -1.4D+00, -3.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.822463 2 H py 58 -0.822499 4 H py + 116 -0.438770 6 Li dyz 113 0.416527 6 Li dxy + 32 0.376626 2 H s 142 -0.364722 7 Li dxy + 87 0.355667 5 Li dyz 25 0.284328 1 Li dxy + 28 -0.279538 1 Li dyz 94 -0.189889 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948580D-01 + MO Center= -2.9D-02, -1.3D+00, -3.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.839052 2 H py 58 0.836750 4 H py + 102 0.515630 6 Li s 142 -0.462932 7 Li dxy + 87 -0.458938 5 Li dyz 98 0.435345 6 Li s + 53 -0.431469 4 H s 96 -0.395346 6 Li py + 14 -0.374940 1 Li s 116 0.369516 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.572709D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.114549 2 H s 52 -3.110855 4 H s + 9 -1.719456 1 Li pz 7 1.682797 1 Li px + 29 -1.393844 1 Li dzz 24 1.378250 1 Li dxx + 97 -1.019607 6 Li pz 95 0.997007 6 Li px + 53 -0.878478 4 H s 33 0.871258 2 H s + + Vector 106 Occ=0.000000D+00 E= 8.022958D-01 + MO Center= 1.3D-01, -1.4D+00, 1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.109203 2 H s 53 -1.112889 4 H s + 97 -1.061765 6 Li pz 95 1.048775 6 Li px + 112 -1.029589 6 Li dxx 117 1.033528 6 Li dzz + 32 1.016250 2 H s 52 -1.008175 4 H s + 65 -0.901111 5 Li s 123 0.897814 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.171570D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.399885 4 H s 32 2.365892 2 H s + 6 -2.152095 1 Li s 33 -1.755449 2 H s + 53 -1.744022 4 H s 102 -1.667450 6 Li s + 98 1.579191 6 Li s 14 1.397514 1 Li s + 7 -1.247075 1 Li px 9 -1.220503 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307497D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.345432 6 Li s 98 -1.375947 6 Li s + 53 1.177362 4 H s 33 1.146534 2 H s + 73 -0.927234 5 Li s 131 -0.924734 7 Li s + 148 -0.745260 8 H s 41 -0.730937 3 H s + 42 0.670804 3 H s 49 0.647203 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.527510D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849095 3 H px 154 -0.849355 8 H px + 49 -0.844349 3 H pz 156 0.844293 8 H pz + 53 -0.302209 4 H s 33 0.294358 2 H s + 52 -0.263765 4 H s 32 0.259391 2 H s + 73 -0.157330 5 Li s 97 -0.154869 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.534444D-01 + MO Center= 8.1D-01, 4.5D+00, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179636 3 H py 155 -1.181939 8 H py + 102 -0.451625 6 Li s 94 -0.403774 6 Li s + 73 0.339807 5 Li s 131 0.326956 7 Li s + 52 0.292479 4 H s 32 0.269351 2 H s + 14 -0.221752 1 Li s 10 0.168158 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.766181D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.870459 5 Li s 123 1.862011 7 Li s + 69 1.092714 5 Li s 127 1.091305 7 Li s + 33 -1.036217 2 H s 53 -1.035574 4 H s + 98 -0.996921 6 Li s 94 -0.935547 6 Li s + 115 0.932145 6 Li dyy 86 -0.738959 5 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068060D+00 + MO Center= -6.5D-01, -1.5D+00, -5.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.951477 7 Li dyz 78 0.945769 5 Li dxy + 136 -0.895701 7 Li dxy 81 0.866538 5 Li dyz + 145 0.424918 7 Li dyz 84 -0.420585 5 Li dxy + 142 0.348833 7 Li dxy 87 -0.338577 5 Li dyz + 110 -0.310403 6 Li dyz 107 0.306574 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.073983D+00 + MO Center= -6.3D-01, -1.5D+00, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.033779 5 Li dxy 139 1.005399 7 Li dyz + 81 0.836424 5 Li dyz 136 0.835110 7 Li dxy + 102 0.720043 6 Li s 84 -0.481523 5 Li dxy + 145 -0.469915 7 Li dyz 87 -0.335897 5 Li dyz + 142 -0.335237 7 Li dxy 14 -0.331242 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080472D+00 + MO Center= -8.0D-01, -1.5D+00, -6.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.847557 1 Li s 138 -0.664268 7 Li dyy + 80 -0.640578 5 Li dyy 140 0.590070 7 Li dzz + 14 -0.583450 1 Li s 77 0.582463 5 Li dxx + 137 0.518363 7 Li dxz 73 0.482022 5 Li s + 79 0.478488 5 Li dxz 131 0.422917 7 Li s + + Vector 115 Occ=0.000000D+00 E= 1.084650D+00 + MO Center= -6.4D-01, -1.5D+00, -7.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.893437 7 Li s 73 1.882242 5 Li s + 17 0.868723 1 Li pz 15 -0.855695 1 Li px + 33 -0.761612 2 H s 53 0.751978 4 H s + 79 -0.727112 5 Li dxz 137 0.716016 7 Li dxz + 80 0.666860 5 Li dyy 138 -0.643194 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.095947D+00 + MO Center= -6.2D-01, -1.5D+00, -4.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.998616 7 Li dyz 78 0.955171 5 Li dxy + 136 0.886923 7 Li dxy 81 -0.868273 5 Li dyz + 145 0.556955 7 Li dyz 84 -0.535861 5 Li dxy + 142 -0.419731 7 Li dxy 87 0.414727 5 Li dyz + 107 -0.394306 6 Li dxy 110 0.393421 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098602D+00 + MO Center= -5.4D-01, -1.5D+00, -6.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -0.999325 5 Li dyz 136 -0.960993 7 Li dxy + 78 0.920884 5 Li dxy 139 0.901456 7 Li dyz + 84 -0.488520 5 Li dxy 87 0.483052 5 Li dyz + 145 -0.475712 7 Li dyz 142 0.462580 7 Li dxy + 110 0.337346 6 Li dyz 107 0.328257 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113089D+00 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.082782 1 Li s 14 -3.787931 1 Li s + 10 2.209796 1 Li s 27 -1.375318 1 Li dyy + 73 1.362492 5 Li s 131 1.350064 7 Li s + 65 -1.226088 5 Li s 123 -1.202427 7 Li s + 79 -1.089750 5 Li dxz 102 1.065480 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121884D+00 + MO Center= 3.4D-01, -1.3D+00, 3.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.541856 6 Li s 33 -2.462861 2 H s + 53 -2.400415 4 H s 123 2.346348 7 Li s + 65 2.300013 5 Li s 98 2.222889 6 Li s + 102 -1.884350 6 Li s 115 -1.346067 6 Li dyy + 32 -1.210407 2 H s 52 -1.174578 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.125025D+00 + MO Center= -7.2D-02, -1.4D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.721897 4 H s 33 3.685530 2 H s + 65 3.498630 5 Li s 123 -3.461709 7 Li s + 52 -2.297642 4 H s 32 2.278247 2 H s + 69 1.955373 5 Li s 127 -1.945788 7 Li s + 97 -1.346334 6 Li pz 95 1.312711 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.138196D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.310454 6 Li dxy 110 1.287113 6 Li dyz + 113 -0.785018 6 Li dxy 116 -0.769395 6 Li dyz + 102 0.721982 6 Li s 136 0.435340 7 Li dxy + 81 0.431484 5 Li dyz 131 -0.431921 7 Li s + 73 -0.423696 5 Li s 142 -0.314734 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151265D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.282782 6 Li dyz 107 1.253693 6 Li dxy + 116 0.660795 6 Li dyz 113 -0.641907 6 Li dxy + 81 -0.553464 5 Li dyz 136 0.551705 7 Li dxy + 87 0.396763 5 Li dyz 142 -0.398735 7 Li dxy + 19 -0.214733 1 Li dxy 22 0.197762 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152365D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.372787 1 Li dxy 22 1.352450 1 Li dyz + 25 -0.817738 1 Li dxy 28 -0.803936 1 Li dyz + 14 -0.366317 1 Li s 102 0.353266 6 Li s + 20 -0.253632 1 Li dxz 113 -0.244552 6 Li dxy + 21 0.241473 1 Li dyy 116 -0.234379 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.162364D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.840074 5 Li s 131 -1.831517 7 Li s + 69 -1.640608 5 Li s 127 1.638664 7 Li s + 65 -1.337872 5 Li s 123 1.343600 7 Li s + 13 -1.111080 1 Li pz 11 1.094010 1 Li px + 85 1.068814 5 Li dxz 9 -1.049416 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171550D+00 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.981227 1 Li s 108 1.628211 6 Li dxz + 94 1.609235 6 Li s 14 -1.220652 1 Li s + 114 -1.126056 6 Li dxz 112 -0.915673 6 Li dxx + 117 -0.894788 6 Li dzz 21 -0.883607 1 Li dyy + 24 -0.754350 1 Li dxx 10 -0.748583 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186366D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.864214 6 Li s 6 -4.380470 1 Li s + 14 2.541484 1 Li s 102 -1.805487 6 Li s + 115 -1.781474 6 Li dyy 10 -1.683137 1 Li s + 27 1.643074 1 Li dyy 117 -1.382057 6 Li dzz + 112 -1.362123 6 Li dxx 98 1.290825 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194567D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.418647 1 Li dyz 19 1.390279 1 Li dxy + 28 0.957447 1 Li dyz 25 -0.937205 1 Li dxy + 145 0.368957 7 Li dyz 84 -0.364294 5 Li dxy + 87 0.232360 5 Li dyz 142 -0.228067 7 Li dxy + 67 0.202766 5 Li py 125 -0.203151 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258466D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.965103 5 Li s 131 -1.966412 7 Li s + 17 1.187998 1 Li pz 15 -1.168347 1 Li px + 32 -0.929416 2 H s 52 0.928182 4 H s + 18 -0.906803 1 Li dxx 23 0.906559 1 Li dzz + 53 -0.879666 4 H s 33 0.872337 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.304157D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.449954 5 Li s 123 6.411408 7 Li s + 14 4.258985 1 Li s 94 -3.029307 6 Li s + 73 -1.986735 5 Li s 131 -1.977192 7 Li s + 86 -1.817201 5 Li dyy 144 -1.805365 7 Li dyy + 26 1.718079 1 Li dxz 83 -1.656953 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343576D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.513859 3 H s 148 -6.512832 8 H s + 49 2.841989 3 H pz 156 2.843348 8 H pz + 47 2.818152 3 H px 154 2.819508 8 H px + 42 1.046580 3 H s 149 -1.051620 8 H s + 14 1.038639 1 Li s 102 -0.906747 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390292D+00 + MO Center= -4.9D-01, -1.4D+00, -4.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.972734 7 Li s 65 4.822475 5 Li s + 6 2.456971 1 Li s 98 -2.244588 6 Li s + 146 -2.083105 7 Li dzz 83 -2.028063 5 Li dxx + 141 -1.918121 7 Li dxx 144 -1.912527 7 Li dyy + 86 -1.862884 5 Li dyy 88 -1.864437 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.422335D+00 + MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.446163 5 Li s 123 -11.420454 7 Li s + 88 -4.259810 5 Li dzz 141 4.237415 7 Li dxx + 83 -4.144453 5 Li dxx 146 4.135219 7 Li dzz + 86 -3.911540 5 Li dyy 144 3.896882 7 Li dyy + 53 2.282740 4 H s 82 -2.272193 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.470730D+00 + MO Center= -6.2D-01, -1.5D+00, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.041433 5 Li s 123 13.082164 7 Li s + 88 -5.242898 5 Li dzz 141 -5.248127 7 Li dxx + 83 -4.506385 5 Li dxx 146 -4.523856 7 Li dzz + 86 -4.425831 5 Li dyy 144 -4.436354 7 Li dyy + 6 4.046036 1 Li s 33 4.032475 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.503636D+00 + MO Center= -2.8D-01, -1.4D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.161001 5 Li s 123 -11.123055 7 Li s + 88 -4.117725 5 Li dzz 141 4.091940 7 Li dxx + 83 -3.728949 5 Li dxx 146 3.723519 7 Li dzz + 86 -3.574353 5 Li dyy 144 3.560182 7 Li dyy + 80 -2.090043 5 Li dyy 138 2.082168 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529281D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.202021 6 Li s 6 11.022596 1 Li s + 112 -7.111266 6 Li dxx 117 -7.114745 6 Li dzz + 115 -6.451152 6 Li dyy 29 -3.972484 1 Li dzz + 24 -3.952208 1 Li dxx 27 -3.667304 1 Li dyy + 109 -3.629275 6 Li dyy 90 -3.482244 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585507D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.788612 1 Li s 94 -10.617201 6 Li s + 24 -7.530040 1 Li dxx 29 -7.535880 1 Li dzz + 27 -6.371568 1 Li dyy 112 4.542893 6 Li dxx + 117 4.525420 6 Li dzz 21 -3.780950 1 Li dyy + 115 3.755569 6 Li dyy 2 -3.558736 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250022D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.993012 6 Li s 41 -1.427863 3 H s + 148 -1.431697 8 H s 73 -1.423251 5 Li s + 131 -1.395115 7 Li s 53 1.177134 4 H s + 33 1.160431 2 H s 40 1.121373 3 H s + 147 1.124683 8 H s 42 1.043120 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368459D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709380 3 H s 148 -3.702575 8 H s + 102 2.114720 6 Li s 42 -1.971038 3 H s + 149 1.972210 8 H s 14 -1.650410 1 Li s + 150 -1.369346 8 H s 43 1.334550 3 H s + 40 -1.100241 3 H s 147 1.096515 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421017D+00 + MO Center= -2.3D-02, -1.4D+00, -3.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.992295 2 H s 52 4.931847 4 H s + 31 -2.233654 2 H s 51 -2.205843 4 H s + 124 -1.647948 7 Li px 68 -1.638650 5 Li pz + 33 1.379476 2 H s 53 1.369730 4 H s + 95 1.338049 6 Li px 97 1.295580 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.437367D+00 + MO Center= 2.1D-02, -1.4D+00, -1.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.972769 4 H s 32 4.904251 2 H s + 51 2.181771 4 H s 31 -2.152619 2 H s + 97 -1.685243 6 Li pz 95 1.638927 6 Li px + 68 1.473470 5 Li pz 124 -1.443994 7 Li px + 53 -1.414678 4 H s 33 1.387378 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236488D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.957542 6 Li s 41 -0.560768 3 H s + 148 -0.548338 8 H s 46 -0.518628 3 H pz + 153 0.520475 8 H pz 44 -0.514279 3 H px + 151 0.516093 8 H px 98 -0.438282 6 Li s + 73 -0.431206 5 Li s 131 -0.427949 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544049D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.763119 7 Li s 73 0.753731 5 Li s + 44 0.594550 3 H px 46 -0.590136 3 H pz + 151 0.590268 8 H px 153 -0.585826 8 H pz + 47 -0.285963 3 H px 49 0.283841 3 H pz + 154 -0.282547 8 H px 156 0.280390 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564501D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398041 6 Li s 53 -1.140942 4 H s + 33 -1.130793 2 H s 45 -0.827703 3 H py + 152 -0.830855 8 H py 48 0.407781 3 H py + 155 0.407073 8 H py 99 -0.343909 6 Li px + 14 0.338492 1 Li s 101 -0.337655 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696310D+00 + MO Center= 1.8D-04, -1.4D+00, -1.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876287 2 H py 55 -0.877926 4 H py + 38 -0.550509 2 H py 58 0.551665 4 H py + 116 0.133165 6 Li dyz 113 -0.129284 6 Li dxy + 142 0.103083 7 Li dxy 87 -0.102186 5 Li dyz + 28 0.076185 1 Li dyz 25 -0.075135 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720395D+00 + MO Center= -4.2D-03, -1.4D+00, -8.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881645 2 H py 55 0.879591 4 H py + 38 -0.569637 2 H py 58 -0.568403 4 H py + 96 0.147485 6 Li py 142 0.135100 7 Li dxy + 87 0.134335 5 Li dyz 98 -0.127732 6 Li s + 53 0.120077 4 H s 113 -0.103269 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818633D+00 + MO Center= -7.2D-02, -1.4D+00, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474434 1 Li s 36 -0.839354 2 H pz + 54 -0.819744 4 H px 39 0.629570 2 H pz + 57 0.615069 4 H px 10 -0.602110 1 Li s + 9 0.581141 1 Li pz 7 0.574095 1 Li px + 32 -0.534886 2 H s 52 -0.520137 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.831454D+00 + MO Center= 1.7D-02, -1.4D+00, -4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.940428 5 Li s 131 0.933803 7 Li s + 54 -0.910332 4 H px 36 0.886662 2 H pz + 52 -0.732984 4 H s 32 0.716031 2 H s + 57 0.690221 4 H px 39 -0.671976 2 H pz + 7 0.629229 1 Li px 9 -0.622510 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848237D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646444 8 H px 44 0.642600 3 H px + 153 0.641777 8 H pz 46 -0.637956 3 H pz + 47 -0.467142 3 H px 154 0.468808 8 H px + 49 0.463759 3 H pz 156 -0.465432 8 H pz + 73 0.072257 5 Li s 131 -0.067291 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848977D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901654 3 H py 152 -0.897508 8 H py + 48 -0.655938 3 H py 155 0.652073 8 H py + 102 0.204841 6 Li s 73 -0.147620 5 Li s + 131 -0.142999 7 Li s 151 0.091955 8 H px + 14 0.089125 1 Li s 44 -0.088922 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.990389D+00 + MO Center= -2.6D-02, -1.4D+00, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.189811 5 Li s 123 -1.191196 7 Li s + 34 0.914227 2 H px 56 -0.917270 4 H pz + 37 -0.831047 2 H px 59 0.833937 4 H pz + 73 -0.435314 5 Li s 131 0.433599 7 Li s + 86 -0.353719 5 Li dyy 144 0.354057 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999280D+00 + MO Center= 5.3D-02, -1.4D+00, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.863184 6 Li s 65 -1.283999 5 Li s + 123 -1.287818 7 Li s 56 0.815572 4 H pz + 34 0.811283 2 H px 115 -0.796055 6 Li dyy + 59 -0.745867 4 H pz 37 -0.741709 2 H px + 112 -0.608825 6 Li dxx 117 -0.610603 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.302392D+00 + MO Center= -2.9D-01, -1.4D+00, -3.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.985626 5 Li s 94 2.991325 6 Li s + 123 2.972520 7 Li s 6 -1.385958 1 Li s + 33 -0.976976 2 H s 53 -0.981394 4 H s + 60 -0.913055 5 Li s 118 -0.908627 7 Li s + 89 -0.851998 6 Li s 32 -0.723590 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319804D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.234548 7 Li s 65 3.215023 5 Li s + 118 1.145650 7 Li s 60 -1.138898 5 Li s + 119 -0.926967 7 Li s 61 0.921549 5 Li s + 73 0.860965 5 Li s 131 -0.860929 7 Li s + 144 0.806332 7 Li dyy 86 -0.801352 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.359641D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.350961 1 Li s 65 1.384013 5 Li s + 123 1.359028 7 Li s 1 -1.284518 1 Li s + 2 1.070311 1 Li s 102 -1.013818 6 Li s + 27 -0.840348 1 Li dyy 98 0.820505 6 Li s + 18 -0.771246 1 Li dxx 23 -0.771905 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420975D+00 + MO Center= 2.0D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.757139 6 Li s 6 2.495419 1 Li s + 89 -1.235889 6 Li s 90 1.107827 6 Li s + 1 -0.824254 1 Li s 106 -0.733236 6 Li dxx + 111 -0.733329 6 Li dzz 102 0.692907 6 Li s + 115 -0.654968 6 Li dyy 27 -0.650200 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.038677D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.638721 3 H s 148 -1.640328 8 H s + 49 0.935235 3 H pz 156 0.934532 8 H pz + 47 0.927402 3 H px 154 0.926694 8 H px + 46 -0.822065 3 H pz 153 -0.821224 8 H pz + 44 -0.815181 3 H px 151 -0.814334 8 H px alpha - beta orbital overlaps @@ -241571,72 +375325,72 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.902 0.717 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.902 0.724 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.757 0.897 0.990 0.960 0.943 0.888 0.852 0.811 0.769 + overlap 0.968 0.731 0.897 0.990 0.921 0.895 0.892 0.771 0.740 0.530 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.697 0.702 0.636 0.713 0.680 0.974 0.610 0.685 0.768 0.620 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.690 0.727 0.564 0.725 0.815 0.976 0.923 0.590 0.671 0.606 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.887 0.709 0.932 0.621 0.851 0.834 0.789 0.894 0.847 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.642 0.748 0.604 0.787 0.738 0.713 0.797 0.762 0.735 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.893 0.946 0.907 0.904 0.895 0.909 0.846 0.823 0.984 0.673 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.897 0.924 0.932 0.911 0.903 0.832 0.976 0.753 0.873 0.706 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.714 0.942 0.956 0.922 0.959 0.954 0.956 0.741 0.975 0.716 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.753 0.962 0.978 0.948 0.984 0.963 0.744 0.980 0.960 0.718 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.971 0.958 0.973 0.962 0.985 0.994 0.995 0.950 0.947 + overlap 0.973 0.960 0.961 0.973 0.966 0.987 0.994 0.995 0.936 0.932 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.835 0.826 0.995 0.994 0.951 0.929 0.949 0.952 0.912 + overlap 0.986 0.842 0.832 0.996 0.996 0.950 0.957 0.975 0.951 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.796 0.853 0.921 0.966 0.778 0.895 0.987 0.852 0.994 0.886 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.826 0.779 0.914 0.735 0.529 0.857 0.987 0.844 0.994 0.872 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.909 0.975 0.996 0.996 0.991 0.993 0.999 0.997 0.996 + overlap 0.995 0.877 0.902 0.989 0.989 0.971 0.971 0.860 0.997 0.859 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.948 0.949 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.991 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.971 0.881 0.893 0.912 0.651 0.877 0.912 0.820 0.891 + overlap 0.995 0.972 0.884 0.894 0.913 0.660 0.881 0.933 0.860 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.775 0.765 0.852 0.969 0.990 0.773 0.998 0.997 0.981 1.000 + overlap 0.771 0.763 0.859 0.969 0.997 0.770 0.998 0.998 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.933 0.927 0.986 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.936 0.930 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 @@ -241656,13 +375410,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60658571 y = -2.01394667 z = -0.61449956 + x = -0.56987423 y = -1.99735635 z = -0.57365436 moments of inertia (a.u.) ------------------ - 622.670613933721 -87.801224301027 216.837776099388 - -87.801224301027 722.874513292487 -86.873453821682 - 216.837776099388 -86.873453821682 615.203984531472 + 620.265034234290 -61.297140184438 210.532006637899 + -61.297140184438 734.625207990359 -59.768570561592 + 210.532006637899 -59.768570561592 612.471645927651 Multipole analysis of the density --------------------------------- @@ -241671,20 +375425,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.255387 4.884839 1.820160 -6.449611 - 1 0 1 0 -2.118642 11.240930 7.265360 -20.624932 - 1 0 0 1 0.225142 4.900718 1.853295 -6.528872 + 1 1 0 0 0.363669 4.792636 1.628424 -6.057390 + 1 0 1 0 -2.507139 10.523642 7.416902 -20.447683 + 1 0 0 1 0.341839 4.783483 1.650842 -6.092486 - 2 2 0 0 3.863445 -94.598634 -68.337113 166.799193 - 2 1 1 0 0.477999 -41.719014 -29.490697 71.687710 - 2 1 0 1 -17.996231 36.188760 34.533710 -88.718701 - 2 0 2 0 -11.129981 -143.939438 -122.106087 254.915544 - 2 0 1 1 0.397593 -41.814361 -29.746023 71.957978 - 2 0 0 2 4.338301 -96.311352 -69.821102 170.470754 + 2 2 0 0 4.115881 -95.307960 -68.476283 167.900124 + 2 1 1 0 -0.469286 -33.852403 -23.986067 57.369185 + 2 1 0 1 -17.768522 35.323108 34.336910 -87.428540 + 2 0 2 0 -9.874420 -140.577188 -124.906573 255.609341 + 2 0 1 1 -0.540876 -33.687781 -23.963744 57.110649 + 2 0 0 2 4.689275 -96.947047 -69.956543 171.592865 Line search: - step= 1.00 grad=-1.5D-06 hess= 7.1D-07 energy= -29.708988 mode=accept - new step= 1.00 predicted energy= -29.708988 + step= 1.00 grad=-9.4D-08 hess= 1.3D-07 energy= -29.708942 mode=accept + new step= 1.00 predicted energy= -29.708942 -------- Step 59 @@ -241698,14 +375452,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12564318 -1.84352144 -1.11994644 - 2 h 1.0000 -1.15900986 -1.24889450 1.06110706 - 3 h 1.0000 0.63750629 4.41995020 0.65915805 - 4 h 1.0000 1.04870066 -1.25320496 -1.18666828 - 5 li 3.0000 1.61083406 -1.61200898 -3.11803602 - 6 li 3.0000 0.87732251 -0.73242925 0.84749008 - 7 li 3.0000 -3.08138046 -1.62425886 1.64854751 - 8 h 1.0000 1.21641647 4.60455990 1.23730752 + 1 li 3.0000 -1.14539419 -1.56190051 -1.13824997 + 2 h 1.0000 -1.10614683 -1.38786921 1.11298537 + 3 h 1.0000 0.52923363 4.55932057 0.54383373 + 4 h 1.0000 1.10245384 -1.36987588 -1.13522387 + 5 li 3.0000 1.61400043 -1.48508732 -3.11057907 + 6 li 3.0000 0.99091122 -1.21596978 0.96643398 + 7 li 3.0000 -3.07460733 -1.50236288 1.65591272 + 8 h 1.0000 1.11429574 4.67393711 1.13384658 Atomic Mass ----------- @@ -241714,13 +375468,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5581187930 + Effective nuclear repulsion energy (a.u.) 15.5102045801 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4496114063 -20.6249323708 -6.5288715261 + -6.0573904854 -20.4476834351 -6.0924864033 NWChem DFT Module @@ -241740,7 +375494,67 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708988148517 + Total DFT energy = -29.708942474028 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 29.0 434 + h 0.35 45 25.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -241758,27 +375572,27 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.127157 -3.483750 -2.116392 0.000038 0.000016 -0.000044 - 2 h -2.190211 -2.360068 2.005202 -0.000034 0.000040 0.000039 - 3 h 1.204712 8.352495 1.245628 0.000004 -0.000070 -0.000001 - 4 h 1.981757 -2.368214 -2.242478 -0.000071 -0.000034 0.000040 - 5 li 3.044035 -3.046255 -5.892234 -0.000003 0.000020 0.000035 - 6 li 1.657899 -1.384091 1.601524 0.000098 -0.000027 -0.000069 - 7 li -5.822965 -3.069404 3.115303 -0.000030 -0.000025 -0.000003 - 8 h 2.298694 8.701357 2.338172 -0.000002 0.000081 0.000003 + 1 li -2.164481 -2.951564 -2.150981 0.000027 0.000018 -0.000005 + 2 h -2.090314 -2.622693 2.103237 0.000039 -0.000029 -0.000010 + 3 h 1.000107 8.615867 1.027697 -0.000050 -0.000024 -0.000050 + 4 h 2.083336 -2.588690 -2.145262 -0.000023 0.000039 -0.000021 + 5 li 3.050019 -2.806408 -5.878142 -0.000024 -0.000018 0.000020 + 6 li 1.872551 -2.297850 1.826295 0.000018 -0.000044 0.000029 + 7 li -5.810165 -2.839054 3.129221 -0.000031 0.000014 -0.000006 + 8 h 2.105714 8.832460 2.142659 0.000043 0.000043 0.000044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.10 | + | CPU | 0.00 | 0.25 | ---------------------------------------- - | WALL | 0.01 | 4.27 | + | WALL | 0.00 | 0.25 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 59 -29.70898815 -7.9D-07 0.00010 0.00004 0.00623 0.01514 3512.8 - ok ok +@ 59 -29.70894247 3.9D-08 0.00005 0.00003 0.00078 0.00185 256.9 + ok ok ok NWChem DFT Module @@ -241812,9 +375626,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -241838,7 +375652,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -241850,1948 +375664,3174 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : - Time after variat. SCF: 3441.1 - Time prior to 1st pass: 3441.1 + Time after variat. SCF: 257.0 + Time prior to 1st pass: 257.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 2 Max. recs in file = 8443754 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 + Heap Space remaining (MW): 6.76 6763670 + Stack Space remaining (MW): 13.11 13105628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089876610 -4.53D+01 1.52D-05 5.89D-07 3444.5 - 7.55D-06 6.03D-07 - d= 0,ls=0.0,diis 2 -29.7089882646 -6.04D-07 8.01D-06 4.41D-08 3448.0 - 2.38D-06 3.16D-08 + d= 0,ls=0.0,diis 1 -29.7089427861 -4.52D+01 5.46D-06 1.48D-08 257.3 + 2.76D-06 1.29D-08 + d= 0,ls=0.0,diis 2 -29.7089427907 -4.57D-09 9.51D-06 4.64D-09 257.5 + 9.42D-07 2.17D-09 - Total DFT energy = -29.708988264609 - One electron energy = -69.924281175600 - Coulomb energy = 30.486346739491 - Exchange-Corr. energy = -5.829976716289 - Nuclear repulsion energy = 15.558922887790 + Total DFT energy = -29.708942790677 + One electron energy = -69.835889825560 + Coulomb energy = 30.446895706339 + Exchange-Corr. energy = -5.829925362347 + Nuclear repulsion energy = 15.509976690891 - Numeric. integr. density = 14.999999466323 + Numeric. integr. density = 15.000001163189 - Total iterative time = 6.9s + Total iterative time = 0.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-1.781662D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.781813D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.587255 5 Li s 61 0.434710 5 Li s + 118 0.587450 7 Li s 119 0.434941 7 Li s + 123 0.087304 7 Li s 131 -0.061635 7 Li s + 33 0.051362 2 H s 141 -0.043908 7 Li dxx + 146 -0.038931 7 Li dzz 144 -0.036488 7 Li dyy + 98 -0.027962 6 Li s 32 0.026223 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781606D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.781643D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.587251 7 Li s 119 0.434727 7 Li s + 60 0.587449 5 Li s 61 0.434948 5 Li s + 65 0.087212 5 Li s 73 -0.061883 5 Li s + 53 0.051269 4 H s 88 -0.043965 5 Li dzz + 83 -0.038823 5 Li dxx 86 -0.036469 5 Li dyy + 98 -0.027572 6 Li s 52 0.026225 4 H s - Vector 3 Occ=1.000000D+00 E=-1.772209D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.772279D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434259 6 Li s + 89 0.587490 6 Li s 90 0.434227 6 Li s + 94 0.074446 6 Li s 33 0.046034 2 H s + 53 0.046083 4 H s 112 -0.045044 6 Li dxx + 117 -0.045008 6 Li dzz 115 -0.037095 6 Li dyy + 102 -0.033462 6 Li s - Vector 4 Occ=1.000000D+00 E=-1.751872D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751864D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429684 1 Li s + 1 0.588283 1 Li s 2 0.429696 1 Li s + 6 0.117921 1 Li s 24 -0.054031 1 Li dxx + 29 -0.054042 1 Li dzz 27 -0.045354 1 Li dyy + 14 -0.036073 1 Li s 98 -0.026300 6 Li s - Vector 5 Occ=1.000000D+00 E=-3.418192D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365796D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246377 3 H s 148 0.247042 8 H s - 102 0.213595 6 Li s 42 0.199353 3 H s - 40 0.182401 3 H s 147 0.181803 8 H s - 149 0.179278 8 H s + 41 0.247051 3 H s 148 0.247489 8 H s + 42 0.192724 3 H s 40 0.182198 3 H s + 147 0.181859 8 H s 149 0.182604 8 H s + 102 0.146501 6 Li s 73 -0.068857 5 Li s + 131 -0.067524 7 Li s 98 0.055640 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.918309D-01 - MO Center= -9.4D-02, -1.3D+00, -1.4D-01, r^2= 3.9D+00 + Vector 6 Occ=1.000000D+00 E=-2.919035D-01 + MO Center= -6.5D-02, -1.4D+00, -7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.315450 4 H s 32 0.309488 2 H s - 94 0.234694 6 Li s 6 0.189150 1 Li s - 51 0.167738 4 H s 31 0.164458 2 H s + 32 0.311725 2 H s 52 0.312050 4 H s + 94 0.232101 6 Li s 6 0.189713 1 Li s + 31 0.166202 2 H s 51 0.166283 4 H s + 102 -0.120771 6 Li s 30 0.114069 2 H s + 50 0.114131 4 H s 65 0.095031 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.651652D-01 - MO Center= -1.4D-01, -1.3D+00, -1.1D-01, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.652451D-01 + MO Center= -8.0D-02, -1.4D+00, -8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.330688 2 H s 52 -0.325623 4 H s - 31 0.187298 2 H s 51 -0.184665 4 H s - 73 0.157398 5 Li s 131 -0.156804 7 Li s + 32 0.326596 2 H s 52 -0.326577 4 H s + 31 0.186190 2 H s 51 -0.186125 4 H s + 73 0.160411 5 Li s 131 -0.159861 7 Li s + 65 -0.145457 5 Li s 123 0.145610 7 Li s + 30 0.122353 2 H s 50 -0.122314 4 H s - Vector 8 Occ=1.000000D+00 E=-1.612240D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 + Vector 8 Occ=1.000000D+00 E=-1.613333D-01 + MO Center= -1.6D+00, -1.6D+00, -1.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.284733 6 Li s 10 0.259505 1 Li s - 65 0.230443 5 Li s 123 0.229918 7 Li s - 6 0.227294 1 Li s 69 0.217593 5 Li s - 127 0.215888 7 Li s 98 -0.164412 6 Li s + 102 -0.279395 6 Li s 10 0.254324 1 Li s + 65 0.230124 5 Li s 123 0.230928 7 Li s + 6 0.226638 1 Li s 69 0.217007 5 Li s + 127 0.217506 7 Li s 98 -0.160243 6 Li s + 7 -0.156554 1 Li px 9 -0.153924 1 Li pz - Vector 9 Occ=0.000000D+00 E=-1.471206D-01 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E=-1.471669D-01 + MO Center= -1.4D+00, -1.6D+00, -1.4D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.319576 5 Li s 123 -0.316748 7 Li s - 73 0.298567 5 Li s 131 -0.295312 7 Li s - 69 0.220919 5 Li s 127 -0.217747 7 Li s - 68 -0.171365 5 Li pz 124 0.171025 7 Li px - 53 -0.156234 4 H s 33 0.155021 2 H s + 65 0.318200 5 Li s 123 -0.318717 7 Li s + 131 -0.293984 7 Li s 73 0.292512 5 Li s + 69 0.219460 5 Li s 127 -0.220466 7 Li s + 124 0.179170 7 Li px 68 -0.177238 5 Li pz + 53 -0.159270 4 H s 33 0.158177 2 H s - Vector 10 Occ=0.000000D+00 E=-1.322410D-01 - MO Center= 2.2D-01, -1.2D+00, 1.9D-01, r^2= 2.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.325314D-01 + MO Center= 3.3D-01, -1.4D+00, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.195372 1 Li s 102 -0.539868 6 Li s - 98 -0.533228 6 Li s 73 -0.418798 5 Li s - 131 -0.419573 7 Li s 10 0.384317 1 Li s - 69 -0.383894 5 Li s 127 -0.384374 7 Li s - 6 0.265234 1 Li s 94 -0.242319 6 Li s + 14 1.205961 1 Li s 102 -0.589715 6 Li s + 98 -0.555639 6 Li s 73 -0.400309 5 Li s + 131 -0.400260 7 Li s 10 0.394886 1 Li s + 69 -0.382833 5 Li s 127 -0.381820 7 Li s + 6 0.255951 1 Li s 94 -0.223409 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.208944D-01 - MO Center= -2.8D-01, -1.8D+00, -3.0D-01, r^2= 1.7D+01 + Vector 11 Occ=0.000000D+00 E=-1.207197D-01 + MO Center= -3.2D-01, -1.9D+00, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.571052 6 Li s 102 0.323861 6 Li s - 33 -0.291266 2 H s 53 -0.288118 4 H s - 100 -0.256438 6 Li py 131 -0.237470 7 Li s - 73 -0.236049 5 Li s 14 0.174579 1 Li s - 43 -0.173815 3 H s 8 -0.168611 1 Li py + 98 0.518699 6 Li s 14 0.362300 1 Li s + 53 -0.299544 4 H s 33 -0.295923 2 H s + 73 -0.297330 5 Li s 131 -0.291879 7 Li s + 102 0.263550 6 Li s 100 -0.261815 6 Li py + 8 -0.159278 1 Li py 71 -0.158579 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.169921D-01 - MO Center= 3.7D-01, -7.0D-01, 3.6D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-1.177298D-01 + MO Center= 4.8D-01, -9.9D-01, 4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.367488 6 Li s 131 -0.544260 7 Li s - 73 -0.490654 5 Li s 98 0.398284 6 Li s - 94 0.306686 6 Li s 10 0.260157 1 Li s - 53 -0.245729 4 H s 33 -0.223143 2 H s - 99 0.218264 6 Li px 101 0.199539 6 Li pz + 102 1.471290 6 Li s 131 -0.544916 7 Li s + 73 -0.534597 5 Li s 98 0.448211 6 Li s + 94 0.252216 6 Li s 14 -0.232686 1 Li s + 33 -0.227036 2 H s 53 -0.224016 4 H s + 10 0.211721 1 Li s 99 0.206050 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.139277D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 + Vector 13 Occ=0.000000D+00 E=-1.139989D-01 + MO Center= 2.3D-01, -1.3D+00, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.629005 5 Li s 131 -1.611461 7 Li s - 17 0.706286 1 Li pz 15 -0.689623 1 Li px - 33 0.401846 2 H s 53 -0.388532 4 H s - 70 0.337418 5 Li px 130 -0.334466 7 Li pz - 101 -0.328830 6 Li pz 99 0.312774 6 Li px + 73 1.630932 5 Li s 131 -1.626220 7 Li s + 17 0.689659 1 Li pz 15 -0.678229 1 Li px + 33 0.404104 2 H s 53 -0.405502 4 H s + 70 0.347696 5 Li px 130 -0.347233 7 Li pz + 101 -0.323225 6 Li pz 99 0.316689 6 Li px - Vector 14 Occ=0.000000D+00 E=-9.837323D-02 - MO Center= -8.1D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 + Vector 14 Occ=0.000000D+00 E=-9.838606D-02 + MO Center= -8.0D-01, -1.5D+00, -8.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 -0.397983 7 Li py 71 0.395970 5 Li py - 131 -0.294397 7 Li s 73 0.271941 5 Li s - 67 0.196765 5 Li py 125 -0.196422 7 Li py - 133 -0.192805 7 Li py 75 0.191696 5 Li py + 71 0.423076 5 Li py 129 -0.423813 7 Li py + 131 -0.303058 7 Li s 73 0.298009 5 Li s + 133 -0.214136 7 Li py 75 0.212405 5 Li py + 67 0.208413 5 Li py 125 -0.208900 7 Li py + 15 -0.114369 1 Li px 17 0.113088 1 Li pz - Vector 15 Occ=0.000000D+00 E=-8.555501D-02 - MO Center= 2.8D-01, -4.9D-01, 2.7D-01, r^2= 3.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.644743D-02 + MO Center= 7.7D-01, -1.0D+00, 7.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -1.000613 2 H s 53 -1.005260 4 H s - 14 0.937577 1 Li s 10 -0.731185 1 Li s - 43 0.672997 3 H s 100 -0.611555 6 Li py - 150 -0.589425 8 H s 98 0.559140 6 Li s - 99 -0.506618 6 Li px 101 -0.500805 6 Li pz + 14 1.964294 1 Li s 102 -1.855714 6 Li s + 100 -0.912799 6 Li py 98 0.844024 6 Li s + 33 -0.694944 2 H s 53 -0.695765 4 H s + 104 -0.654898 6 Li py 43 0.542683 3 H s + 150 -0.501409 8 H s 10 -0.472821 1 Li s - Vector 16 Occ=0.000000D+00 E=-8.365036D-02 - MO Center= 6.8D-01, -7.4D-01, 6.4D-01, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-8.396263D-02 + MO Center= 3.5D-01, -9.0D-01, 3.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.630403 1 Li s 98 1.203899 6 Li s - 131 -0.976634 7 Li s 73 -0.941600 5 Li s - 100 -0.909689 6 Li py 102 -0.900855 6 Li s - 104 -0.656361 6 Li py 16 0.554621 1 Li py - 10 -0.484743 1 Li s 12 0.465694 1 Li py + 14 1.745031 1 Li s 73 -1.136782 5 Li s + 131 -1.131386 7 Li s 33 0.557787 2 H s + 53 0.555398 4 H s 128 -0.481292 7 Li px + 72 -0.476480 5 Li pz 76 -0.395425 5 Li pz + 132 -0.395374 7 Li px 70 -0.331532 5 Li px - Vector 17 Occ=0.000000D+00 E=-7.875930D-02 - MO Center= 6.5D-01, -7.6D-01, 8.0D-01, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-7.840230D-02 + MO Center= 7.9D-01, -1.2D+00, 7.8D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.488015 5 Li s 131 -2.227111 7 Li s - 33 -1.733405 2 H s 53 1.731242 4 H s - 15 -1.078511 1 Li px 17 0.948361 1 Li pz - 101 0.751311 6 Li pz 103 -0.732920 6 Li px - 105 0.724100 6 Li pz 99 -0.696606 6 Li px + 73 2.330088 5 Li s 131 -2.288345 7 Li s + 33 -1.787251 2 H s 53 1.780268 4 H s + 15 -1.101406 1 Li px 17 1.095862 1 Li pz + 101 0.737259 6 Li pz 99 -0.722147 6 Li px + 105 0.621802 6 Li pz 103 -0.616405 6 Li px - Vector 18 Occ=0.000000D+00 E=-7.833339D-02 - MO Center= -4.3D-01, -6.8D-01, -5.8D-01, r^2= 3.9D+01 + Vector 18 Occ=0.000000D+00 E=-7.668894D-02 + MO Center= -1.4D+00, -8.9D-01, -1.4D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.243150 1 Li s 102 -2.737277 6 Li s - 131 -1.999602 7 Li s 73 -1.638941 5 Li s - 17 1.209899 1 Li pz 15 1.069693 1 Li px - 10 -0.967667 1 Li s 43 0.708875 3 H s - 150 -0.654967 8 H s 69 -0.567945 5 Li s + 14 8.138306 1 Li s 102 -4.346496 6 Li s + 15 1.379039 1 Li px 17 1.383952 1 Li pz + 131 -1.202384 7 Li s 73 -1.146737 5 Li s + 10 -1.027938 1 Li s 69 -0.705774 5 Li s + 127 -0.700538 7 Li s 105 0.495313 6 Li pz - Vector 19 Occ=0.000000D+00 E=-7.194793D-02 - MO Center= 2.3D-01, 2.3D-01, 2.0D-01, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-7.164600D-02 + MO Center= -2.9D-01, -1.0D+00, -2.9D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.292050 6 Li s 131 -1.657418 7 Li s - 73 -1.638731 5 Li s 98 -1.242980 6 Li s - 132 -0.528169 7 Li px 76 -0.519774 5 Li pz - 14 0.470827 1 Li s 150 0.461077 8 H s - 33 0.448442 2 H s 53 0.433020 4 H s + 102 3.741119 6 Li s 73 -1.595186 5 Li s + 131 -1.560486 7 Li s 98 -0.964303 6 Li s + 103 -0.528927 6 Li px 105 -0.514273 6 Li pz + 12 -0.498244 1 Li py 75 0.497028 5 Li py + 133 0.496494 7 Li py 14 -0.419582 1 Li s - Vector 20 Occ=0.000000D+00 E=-7.088388D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 6.2D+01 + Vector 20 Occ=0.000000D+00 E=-6.942000D-02 + MO Center= -9.5D-01, -1.6D+00, -9.0D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.856145 6 Li s 73 -2.025606 5 Li s - 131 -1.941441 7 Li s 10 -1.065254 1 Li s - 150 -0.927637 8 H s 98 0.895104 6 Li s - 69 0.887295 5 Li s 43 0.881022 3 H s - 127 0.880384 7 Li s 103 -0.776746 6 Li px + 14 4.059945 1 Li s 131 -3.300543 7 Li s + 73 -3.225387 5 Li s 102 2.742697 6 Li s + 10 -1.122162 1 Li s 17 0.853597 1 Li pz + 15 0.848883 1 Li px 33 -0.819015 2 H s + 53 -0.817496 4 H s 132 -0.565190 7 Li px - Vector 21 Occ=0.000000D+00 E=-6.918740D-02 - MO Center= 1.4D-01, -1.5D+00, 1.3D-01, r^2= 4.8D+01 + Vector 21 Occ=0.000000D+00 E=-6.813656D-02 + MO Center= 9.9D-01, -9.5D-01, 1.1D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.702692 1 Li s 131 -2.371934 7 Li s - 73 -2.288152 5 Li s 98 -0.922352 6 Li s - 17 0.846577 1 Li pz 15 0.828332 1 Li px - 102 0.623107 6 Li s 12 0.590631 1 Li py - 75 -0.577735 5 Li py 133 -0.576590 7 Li py + 14 3.307555 1 Li s 102 -2.981816 6 Li s + 10 -1.407959 1 Li s 98 1.294229 6 Li s + 131 -0.897219 7 Li s 150 -0.867433 8 H s + 43 0.859715 3 H s 127 0.830498 7 Li s + 69 0.813380 5 Li s 73 -0.658138 5 Li s - Vector 22 Occ=0.000000D+00 E=-6.671665D-02 - MO Center= -2.2D+00, -2.2D+00, -2.2D+00, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E=-6.675382D-02 + MO Center= -2.2D+00, -1.4D+00, -2.3D+00, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.577564 5 Li s 131 -6.557114 7 Li s - 17 2.018998 1 Li pz 15 -1.998903 1 Li px - 134 1.029014 7 Li pz 74 -1.016594 5 Li px - 69 -0.958176 5 Li s 127 0.960190 7 Li s - 76 0.501445 5 Li pz 132 -0.480555 7 Li px + 73 7.162186 5 Li s 131 -7.117565 7 Li s + 17 2.177477 1 Li pz 15 -2.162891 1 Li px + 74 -1.121696 5 Li px 134 1.126408 7 Li pz + 69 -0.950894 5 Li s 127 0.927605 7 Li s + 76 0.604092 5 Li pz 132 -0.589721 7 Li px - Vector 23 Occ=0.000000D+00 E=-6.392264D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-6.419760D-02 + MO Center= -1.4D+00, -8.5D-01, -1.4D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.247106 1 Li py 98 -1.232708 6 Li s - 133 -0.892393 7 Li py 75 -0.887091 5 Li py - 14 -0.859274 1 Li s 53 0.798565 4 H s - 33 0.793539 2 H s 17 -0.731285 1 Li pz - 15 -0.726857 1 Li px 102 0.677943 6 Li s + 14 2.623558 1 Li s 102 -2.477705 6 Li s + 16 2.455410 1 Li py 98 -2.060178 6 Li s + 53 1.015309 4 H s 33 1.004652 2 H s + 75 -0.925511 5 Li py 133 -0.924962 7 Li py + 43 0.698978 3 H s 99 0.651878 6 Li px - Vector 24 Occ=0.000000D+00 E=-6.178801D-02 - MO Center= -4.3D-01, -1.5D+00, -5.6D-01, r^2= 5.5D+01 + Vector 24 Occ=0.000000D+00 E=-6.183570D-02 + MO Center= -4.7D-01, -1.4D+00, -4.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.582768 5 Li s 131 -5.570143 7 Li s - 17 1.633595 1 Li pz 15 -1.577932 1 Li px - 105 1.538939 6 Li pz 103 -1.518679 6 Li px - 132 -1.199100 7 Li px 76 1.182950 5 Li pz - 13 -1.054052 1 Li pz 11 1.045039 1 Li px + 73 6.274018 5 Li s 131 -6.247283 7 Li s + 17 1.923539 1 Li pz 15 -1.910351 1 Li px + 105 1.529054 6 Li pz 103 -1.505831 6 Li px + 76 1.324207 5 Li pz 132 -1.316895 7 Li px + 13 -1.049523 1 Li pz 11 1.028871 1 Li px - Vector 25 Occ=0.000000D+00 E=-6.078505D-02 - MO Center= -2.3D+00, -2.0D+00, -2.1D+00, r^2= 5.8D+01 + Vector 25 Occ=0.000000D+00 E=-6.022489D-02 + MO Center= -2.3D+00, -1.7D+00, -2.3D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.596431 1 Li s 10 2.078465 1 Li s - 102 -1.306365 6 Li s 15 1.255360 1 Li px - 17 1.167312 1 Li pz 127 -0.890772 7 Li s - 69 -0.866488 5 Li s 76 -0.806722 5 Li pz - 73 -0.781155 5 Li s 132 -0.752076 7 Li px + 14 4.719607 1 Li s 102 -3.673145 6 Li s + 10 1.894177 1 Li s 17 1.677763 1 Li pz + 15 1.666735 1 Li px 98 0.864623 6 Li s + 69 -0.824566 5 Li s 127 -0.824387 7 Li s + 132 -0.694518 7 Li px 76 -0.674832 5 Li pz - Vector 26 Occ=0.000000D+00 E=-5.538276D-02 - MO Center= -7.1D-01, -1.8D+00, -7.2D-01, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-5.545592D-02 + MO Center= -7.3D-01, -1.4D+00, -7.5D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.523071 5 Li s 131 -1.523944 7 Li s - 75 1.028737 5 Li py 133 -1.017129 7 Li py - 15 -0.820901 1 Li px 17 0.822575 1 Li pz - 74 -0.644612 5 Li px 134 0.633206 7 Li pz - 129 0.273325 7 Li py 71 -0.270649 5 Li py + 73 3.431401 5 Li s 131 -3.296325 7 Li s + 75 1.162721 5 Li py 133 -1.118405 7 Li py + 17 1.093520 1 Li pz 15 -0.949551 1 Li px + 74 -0.671643 5 Li px 134 0.668837 7 Li pz + 76 0.622864 5 Li pz 102 -0.573967 6 Li s - Vector 27 Occ=0.000000D+00 E=-5.194359D-02 - MO Center= 3.2D-01, -1.0D+00, 1.6D-01, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-5.434898D-02 + MO Center= 1.9D+00, 6.9D-01, 1.9D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.711886 7 Li s 73 12.849152 5 Li s - 103 -3.813056 6 Li px 132 -3.631569 7 Li px - 76 3.507437 5 Li pz 105 3.439634 6 Li pz - 127 -2.447696 7 Li s 69 2.343678 5 Li s - 134 1.875233 7 Li pz 11 -1.761503 1 Li px + 102 17.476789 6 Li s 14 -13.501270 1 Li s + 103 -3.311382 6 Li px 98 3.282429 6 Li s + 105 -3.264464 6 Li pz 10 -2.405157 1 Li s + 15 -2.193327 1 Li px 17 -2.161993 1 Li pz + 150 2.111429 8 H s 43 -2.067438 3 H s - Vector 28 Occ=0.000000D+00 E=-5.170932D-02 - MO Center= 1.7D+00, 4.0D-01, 1.8D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E=-5.165502D-02 + MO Center= 1.9D-01, -1.7D+00, 1.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.972621 5 Li s 102 -3.464326 6 Li s - 105 1.934137 6 Li pz 14 -1.672337 1 Li s - 150 -1.660305 8 H s 43 1.365318 3 H s - 98 -1.248077 6 Li s 104 -1.162689 6 Li py - 100 1.120199 6 Li py 76 1.101568 5 Li pz + 73 11.888935 5 Li s 131 -11.929111 7 Li s + 76 3.500311 5 Li pz 103 -3.486522 6 Li px + 105 3.471746 6 Li pz 132 -3.486916 7 Li px + 69 2.505309 5 Li s 127 -2.499083 7 Li s + 13 1.784238 1 Li pz 11 -1.773924 1 Li px - Vector 29 Occ=0.000000D+00 E=-4.594810D-02 - MO Center= -1.8D+00, -3.9D-02, -1.7D+00, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-4.554193D-02 + MO Center= -1.7D-02, -1.8D+00, -3.0D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.969935 1 Li s 102 -35.905573 6 Li s - 15 6.246439 1 Li px 17 6.044224 1 Li pz - 103 5.594115 6 Li px 105 5.453451 6 Li pz - 16 4.302407 1 Li py 73 -4.106691 5 Li s - 131 -3.788431 7 Li s 10 2.431402 1 Li s + 14 28.780533 1 Li s 102 -23.535014 6 Li s + 98 -4.562179 6 Li s 15 4.047541 1 Li px + 17 4.056713 1 Li pz 103 3.639435 6 Li px + 105 3.588009 6 Li pz 10 2.675748 1 Li s + 104 2.625687 6 Li py 131 -2.618195 7 Li s - Vector 30 Occ=0.000000D+00 E=-4.305637D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 + Vector 30 Occ=0.000000D+00 E=-4.252726D-02 + MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.479346 1 Li s 73 -12.509518 5 Li s - 131 -12.228547 7 Li s 102 -10.859974 6 Li s - 74 3.763321 5 Li px 134 3.748984 7 Li pz - 10 2.468492 1 Li s 103 1.759227 6 Li px - 105 1.697420 6 Li pz 104 1.184361 6 Li py + 14 24.878041 1 Li s 73 -11.779711 5 Li s + 131 -11.833702 7 Li s 134 3.575178 7 Li pz + 74 3.551599 5 Li px 10 1.533659 1 Li s + 102 -1.436340 6 Li s 98 1.355462 6 Li s + 72 -0.969485 5 Li pz 128 -0.957639 7 Li px - Vector 31 Occ=0.000000D+00 E=-4.026805D-02 - MO Center= 7.4D-01, -7.4D-01, 7.2D-01, r^2= 5.3D+01 + Vector 31 Occ=0.000000D+00 E=-4.007354D-02 + MO Center= 4.7D-01, -1.2D+00, 4.7D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.068356 1 Li s 102 -25.300034 6 Li s - 98 -5.881287 6 Li s 15 4.260708 1 Li px - 17 4.247390 1 Li pz 103 3.803207 6 Li px - 105 3.794351 6 Li pz 104 3.592389 6 Li py - 10 2.909586 1 Li s 53 2.499940 4 H s + 14 34.780969 1 Li s 73 -13.917817 5 Li s + 131 -13.790865 7 Li s 102 -7.201953 6 Li s + 15 4.647986 1 Li px 17 4.513594 1 Li pz + 76 -3.738631 5 Li pz 132 -3.707042 7 Li px + 10 2.946956 1 Li s 103 1.967997 6 Li px - Vector 32 Occ=0.000000D+00 E=-3.980732D-02 - MO Center= 3.2D-01, -1.1D+00, 3.1D-01, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-3.555301D-02 + MO Center= -1.0D+00, -1.2D+00, -9.3D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.230125 1 Li s 131 -14.251259 7 Li s - 73 -14.049212 5 Li s 102 13.665768 6 Li s - 76 -4.089043 5 Li pz 132 -4.079542 7 Li px - 10 1.959539 1 Li s 134 1.395642 7 Li pz - 74 1.287170 5 Li px 17 1.111344 1 Li pz + 102 -14.932868 6 Li s 14 13.610051 1 Li s + 16 4.356226 1 Li py 15 2.651427 1 Li px + 131 2.344001 7 Li s 103 2.056463 6 Li px + 133 -2.046158 7 Li py 75 -2.030629 5 Li py + 105 1.947969 6 Li pz 98 -1.627471 6 Li s - Vector 33 Occ=0.000000D+00 E=-3.577335D-02 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+01 + Vector 33 Occ=0.000000D+00 E=-3.544191D-02 + MO Center= -1.6D+00, -2.3D-01, -1.5D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.592661 1 Li s 102 -5.150753 6 Li s - 16 -3.451599 1 Li py 75 2.442200 5 Li py - 133 2.443596 7 Li py 17 1.950686 1 Li pz - 15 1.915560 1 Li px 131 -1.289790 7 Li s - 73 -1.119972 5 Li s 12 1.097085 1 Li py + 102 29.845635 6 Li s 14 -26.012374 1 Li s + 15 -6.155297 1 Li px 131 -5.578193 7 Li s + 103 -4.456865 6 Li px 105 -4.139230 6 Li pz + 98 3.148886 6 Li s 17 -3.066280 1 Li pz + 43 2.137302 3 H s 150 -2.001635 8 H s - Vector 34 Occ=0.000000D+00 E=-3.506327D-02 - MO Center= -5.8D-01, -1.6D+00, -5.6D-01, r^2= 8.2D+01 + Vector 34 Occ=0.000000D+00 E=-3.463292D-02 + MO Center= -1.6D+00, -1.7D+00, -1.7D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -73.831786 7 Li s 73 73.315648 5 Li s - 17 33.752117 1 Li pz 15 -33.198143 1 Li px - 134 11.615220 7 Li pz 74 -11.331848 5 Li px - 76 8.143673 5 Li pz 132 -8.054272 7 Li px - 105 3.986251 6 Li pz 103 -3.914273 6 Li px + 73 80.737059 5 Li s 131 -80.377222 7 Li s + 17 36.724597 1 Li pz 15 -35.733678 1 Li px + 134 12.879855 7 Li pz 74 -12.728500 5 Li px + 76 9.390084 5 Li pz 132 -9.063085 7 Li px + 105 4.242960 6 Li pz 103 -3.813401 6 Li px - Vector 35 Occ=0.000000D+00 E=-3.436873D-02 - MO Center= -2.0D-01, -1.5D+00, -2.1D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-3.388068D-02 + MO Center= 9.9D-01, -1.4D+00, 8.8D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 36.784114 5 Li s 131 -36.481834 7 Li s - 17 16.202896 1 Li pz 15 -15.974574 1 Li px - 74 -6.417886 5 Li px 134 6.415328 7 Li pz - 76 5.297487 5 Li pz 132 -5.158059 7 Li px - 33 -2.289790 2 H s 53 2.244239 4 H s + 73 5.883669 5 Li s 131 -5.911608 7 Li s + 53 2.538569 4 H s 33 -2.360493 2 H s + 17 2.076811 1 Li pz 76 1.901199 5 Li pz + 13 1.861504 1 Li pz 132 -1.832090 7 Li px + 11 -1.819237 1 Li px 15 -1.791070 1 Li px - Vector 36 Occ=0.000000D+00 E=-3.216113D-02 - MO Center= -8.1D-01, -1.7D+00, -8.3D-01, r^2= 1.0D+02 + Vector 36 Occ=0.000000D+00 E=-3.136229D-02 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.326314 1 Li s 73 -29.758959 5 Li s - 131 -28.287928 7 Li s 102 21.335304 6 Li s - 74 6.548699 5 Li px 134 6.391858 7 Li pz - 76 -6.242500 5 Li pz 132 -5.996015 7 Li px - 103 -3.364817 6 Li px 105 -3.339715 6 Li pz + 14 39.970125 1 Li s 131 -29.364498 7 Li s + 73 -29.172951 5 Li s 102 19.254187 6 Li s + 134 6.573018 7 Li pz 74 6.425046 5 Li px + 76 -6.156164 5 Li pz 132 -6.054004 7 Li px + 103 -3.344771 6 Li px 105 -3.307025 6 Li pz - Vector 37 Occ=0.000000D+00 E=-2.958918D-02 - MO Center= -3.3D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 + Vector 37 Occ=0.000000D+00 E=-2.901464D-02 + MO Center= -2.2D-01, -1.4D+00, -2.3D-01, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 61.844667 5 Li s 131 -61.970752 7 Li s - 17 34.464477 1 Li pz 15 -34.024633 1 Li px - 134 13.615958 7 Li pz 74 -13.542506 5 Li px - 76 4.184231 5 Li pz 105 -4.184105 6 Li pz - 132 -4.003466 7 Li px 103 3.920910 6 Li px + 73 65.044461 5 Li s 131 -64.849947 7 Li s + 17 35.930996 1 Li pz 15 -35.328335 1 Li px + 74 -14.411813 5 Li px 134 14.448455 7 Li pz + 76 4.250150 5 Li pz 105 -4.057225 6 Li pz + 103 3.987479 6 Li px 132 -4.003047 7 Li px - Vector 38 Occ=0.000000D+00 E=-2.837858D-02 - MO Center= 1.9D+00, -4.0D-01, 1.8D+00, r^2= 5.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.813915D-02 + MO Center= 1.7D+00, -6.6D-01, 1.7D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.169961 6 Li s 14 -13.902892 1 Li s - 98 -6.785392 6 Li s 33 5.806380 2 H s - 53 5.834142 4 H s 73 -4.690893 5 Li s - 103 -4.672739 6 Li px 105 -4.490435 6 Li pz - 104 -2.880395 6 Li py 131 -2.814229 7 Li s + 102 -28.041649 6 Li s 14 27.302695 1 Li s + 98 5.726103 6 Li s 103 5.746691 6 Li px + 33 -5.610059 2 H s 53 -5.623770 4 H s + 105 5.630169 6 Li pz 17 3.439493 1 Li pz + 15 3.134297 1 Li px 69 2.292203 5 Li s - Vector 39 Occ=0.000000D+00 E=-2.671002D-02 - MO Center= -2.9D-02, -1.5D+00, -1.2D-02, r^2= 6.1D+01 + Vector 39 Occ=0.000000D+00 E=-2.531343D-02 + MO Center= 2.3D-01, -1.1D+00, 2.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.034846 1 Li s 102 -11.549452 6 Li s - 131 -9.833496 7 Li s 73 -8.861194 5 Li s - 10 -7.169155 1 Li s 17 3.717754 1 Li pz - 15 3.229167 1 Li px 98 2.639407 6 Li s - 103 2.438623 6 Li px 105 2.296127 6 Li pz + 14 26.716740 1 Li s 73 -10.691137 5 Li s + 131 -10.068646 7 Li s 10 -7.084464 1 Li s + 102 -5.354579 6 Li s 98 3.294351 6 Li s + 15 2.984906 1 Li px 17 2.621746 1 Li pz + 76 -2.614568 5 Li pz 132 -2.526111 7 Li px - Vector 40 Occ=0.000000D+00 E=-1.625107D-02 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 7.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.583629D-02 + MO Center= -6.5D-01, -1.5D+00, -6.8D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.184221 5 Li s 127 -7.191964 7 Li s - 13 4.776261 1 Li pz 11 -4.701224 1 Li px - 130 3.095132 7 Li pz 70 -3.050154 5 Li px - 72 2.614912 5 Li pz 17 2.572922 1 Li pz - 15 -2.559084 1 Li px 128 -2.571630 7 Li px + 69 7.148580 5 Li s 127 -7.123393 7 Li s + 13 4.741133 1 Li pz 11 -4.679602 1 Li px + 130 3.091392 7 Li pz 70 -3.060165 5 Li px + 72 2.575101 5 Li pz 128 -2.521762 7 Li px + 76 -1.799649 5 Li pz 17 1.771507 1 Li pz - Vector 41 Occ=0.000000D+00 E=-7.837507D-03 - MO Center= 2.5D-02, -7.8D-01, -2.4D-03, r^2= 4.6D+01 + Vector 41 Occ=0.000000D+00 E=-9.833554D-03 + MO Center= 4.0D-01, 6.7D-02, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.839626 1 Li s 73 -10.300448 5 Li s - 131 -9.957391 7 Li s 102 8.946444 6 Li s - 98 4.611678 6 Li s 10 -3.343272 1 Li s - 53 -2.553021 4 H s 33 -2.537939 2 H s - 76 -2.483862 5 Li pz 132 -2.410568 7 Li px + 102 11.983972 6 Li s 73 -11.663795 5 Li s + 131 -11.278733 7 Li s 14 11.034687 1 Li s + 98 3.872441 6 Li s 10 -3.522803 1 Li s + 76 -2.701837 5 Li pz 132 -2.637057 7 Li px + 103 -2.532525 6 Li px 105 -2.480973 6 Li pz - Vector 42 Occ=0.000000D+00 E= 4.017730D-03 - MO Center= -6.9D-02, -8.1D-01, -9.2D-02, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 3.734327D-03 + MO Center= 7.2D-02, -8.6D-01, 7.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.650700 6 Li s 14 -2.316700 1 Li s - 73 -1.057584 5 Li s 100 -1.014303 6 Li py - 131 -0.917784 7 Li s 103 -0.889608 6 Li px - 105 -0.871377 6 Li pz 98 0.860634 6 Li s - 150 -0.805825 8 H s 96 0.784012 6 Li py + 102 9.066541 6 Li s 14 -6.253401 1 Li s + 103 -1.551529 6 Li px 105 -1.521005 6 Li pz + 73 -1.228858 5 Li s 131 -1.075512 7 Li s + 17 -1.031509 1 Li pz 150 -1.030168 8 H s + 100 -1.001397 6 Li py 15 -0.979004 1 Li px - Vector 43 Occ=0.000000D+00 E= 8.859343D-03 - MO Center= -7.0D-01, -1.4D+00, -6.8D-01, r^2= 4.8D+01 + Vector 43 Occ=0.000000D+00 E= 8.050720D-03 + MO Center= 7.0D-02, -7.2D-02, 6.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.789821 6 Li s 14 -8.816691 1 Li s - 98 -7.695209 6 Li s 53 3.112485 4 H s - 33 3.072881 2 H s 73 -2.749149 5 Li s - 131 -2.523197 7 Li s 103 -2.403835 6 Li px - 105 -2.340222 6 Li pz 72 1.667960 5 Li pz + 102 14.923129 6 Li s 14 -6.094718 1 Li s + 98 5.072615 6 Li s 73 -3.981088 5 Li s + 131 -3.721293 7 Li s 69 -3.096204 5 Li s + 127 -3.087511 7 Li s 103 -2.625417 6 Li px + 105 -2.575247 6 Li pz 99 -2.353428 6 Li px - Vector 44 Occ=0.000000D+00 E= 1.449561D-02 - MO Center= 1.9D-01, -3.0D-01, 1.2D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 9.522401D-03 + MO Center= 1.6D-01, -8.8D-01, 1.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.214689 1 Li s 102 -27.503961 6 Li s - 73 -6.938990 5 Li s 15 6.280802 1 Li px - 105 5.129255 6 Li pz 103 4.657685 6 Li px - 17 3.951232 1 Li pz 131 -3.763706 7 Li s - 10 -2.809143 1 Li s 16 2.688882 1 Li py + 102 25.069538 6 Li s 14 -10.411457 1 Li s + 73 -6.100934 5 Li s 98 -5.983809 6 Li s + 131 -6.004814 7 Li s 103 -4.194454 6 Li px + 105 -4.146949 6 Li pz 33 3.279477 2 H s + 53 3.229305 4 H s 76 -2.222137 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.506638D-02 - MO Center= -8.6D-01, -1.8D+00, -8.8D-01, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 1.522208D-02 + MO Center= -9.1D-01, -1.7D+00, -9.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -21.354744 7 Li s 73 20.641774 5 Li s - 17 14.968425 1 Li pz 15 -13.970129 1 Li px - 134 4.929100 7 Li pz 74 -4.842873 5 Li px - 103 3.673892 6 Li px 105 -2.978820 6 Li pz - 13 -2.734183 1 Li pz 14 2.728035 1 Li s + 73 21.246449 5 Li s 131 -21.229965 7 Li s + 17 14.745163 1 Li pz 15 -14.477547 1 Li px + 74 -5.075817 5 Li px 134 5.081626 7 Li pz + 105 -3.357177 6 Li pz 103 3.327319 6 Li px + 13 -2.643239 1 Li pz 11 2.584680 1 Li px - Vector 46 Occ=0.000000D+00 E= 1.618381D-02 - MO Center= -1.8D-01, -1.3D+00, -1.2D+00, r^2= 4.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.547200D-02 + MO Center= 1.2D-01, -1.4D+00, 1.1D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.424781 7 Li s 102 -5.393881 6 Li s - 14 -5.346719 1 Li s 73 3.845202 5 Li s - 98 -1.925103 6 Li s 10 1.896748 1 Li s - 71 -1.433151 5 Li py 132 1.375832 7 Li px - 75 1.276174 5 Li py 129 1.200080 7 Li py + 14 38.018889 1 Li s 102 -13.036296 6 Li s + 73 -12.525114 5 Li s 131 -12.468275 7 Li s + 10 -5.133123 1 Li s 15 4.856313 1 Li px + 17 4.745445 1 Li pz 98 3.660540 6 Li s + 76 -3.044365 5 Li pz 132 -3.022630 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.641564D-02 - MO Center= -5.3D-01, 5.8D-01, 5.7D-01, r^2= 4.6D+01 + Vector 47 Occ=0.000000D+00 E= 1.636743D-02 + MO Center= -7.9D-01, -1.3D+00, -7.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.823982 6 Li s 73 -13.937164 5 Li s - 131 -12.698326 7 Li s 14 10.197459 1 Li s - 98 5.174766 6 Li s 10 -4.835121 1 Li s - 76 -2.991518 5 Li pz 103 -2.706858 6 Li px - 132 -2.704073 7 Li px 105 -2.607056 6 Li pz + 73 1.966513 5 Li s 131 -1.508444 7 Li s + 129 -1.494420 7 Li py 71 1.481925 5 Li py + 15 -1.267301 1 Li px 17 1.118550 1 Li pz + 125 0.975513 7 Li py 67 -0.967579 5 Li py + 133 0.957890 7 Li py 75 -0.942833 5 Li py - Vector 48 Occ=0.000000D+00 E= 2.582746D-02 - MO Center= -5.1D-01, -1.3D+00, -5.0D-01, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 2.584516D-02 + MO Center= -3.9D-01, -7.1D-02, -3.9D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.445752 6 Li s 14 -15.398107 1 Li s - 131 -7.894599 7 Li s 73 -7.833312 5 Li s - 98 -7.697579 6 Li s 10 6.956527 1 Li s - 103 -4.370220 6 Li px 105 -4.308994 6 Li pz - 15 -3.303147 1 Li px 17 -3.207776 1 Li pz + 102 23.833775 6 Li s 14 -12.254282 1 Li s + 131 -6.117633 7 Li s 73 -5.888645 5 Li s + 98 -5.640991 6 Li s 10 5.042543 1 Li s + 103 -3.757649 6 Li px 105 -3.731832 6 Li pz + 15 -2.837533 1 Li px 17 -2.663627 1 Li pz - Vector 49 Occ=0.000000D+00 E= 2.769028D-02 - MO Center= 5.6D-02, -1.3D+00, 3.8D-02, r^2= 3.6D+01 + Vector 49 Occ=0.000000D+00 E= 2.627837D-02 + MO Center= -1.9D-02, -2.7D+00, -4.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.670418 6 Li s 131 -7.212577 7 Li s - 73 -4.639274 5 Li s 14 -3.260328 1 Li s - 105 -2.292185 6 Li pz 103 -1.973357 6 Li px - 104 -1.944072 6 Li py 15 -1.706815 1 Li px - 132 -1.632542 7 Li px 76 -1.534721 5 Li pz + 102 25.485421 6 Li s 14 -11.408087 1 Li s + 73 -7.269293 5 Li s 131 -7.039295 7 Li s + 98 -4.696882 6 Li s 10 4.111055 1 Li s + 103 -3.921041 6 Li px 105 -3.815395 6 Li pz + 17 -2.715697 1 Li pz 15 -2.622794 1 Li px - Vector 50 Occ=0.000000D+00 E= 2.805863D-02 - MO Center= -5.5D-01, -1.5D+00, -6.3D-01, r^2= 3.6D+01 + Vector 50 Occ=0.000000D+00 E= 2.797028D-02 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.506126 5 Li s 131 -12.021537 7 Li s - 17 7.194711 1 Li pz 15 -6.782918 1 Li px - 74 -3.466819 5 Li px 134 3.338309 7 Li pz - 11 2.308929 1 Li px 13 -2.306537 1 Li pz - 127 2.224730 7 Li s 69 -2.084484 5 Li s + 131 -13.439388 7 Li s 73 13.339509 5 Li s + 17 7.377240 1 Li pz 15 -7.278316 1 Li px + 134 3.646475 7 Li pz 74 -3.624594 5 Li px + 13 -2.411260 1 Li pz 11 2.372801 1 Li px + 69 -2.249663 5 Li s 127 2.250724 7 Li s - Vector 51 Occ=0.000000D+00 E= 3.825873D-02 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 4.0D+01 + Vector 51 Occ=0.000000D+00 E= 3.830339D-02 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.755829 5 Li s 131 -37.751153 7 Li s - 17 15.759524 1 Li pz 15 -15.505930 1 Li px - 69 -9.748434 5 Li s 127 9.751496 7 Li s - 134 6.115194 7 Li pz 74 -6.024079 5 Li px - 13 -5.139301 1 Li pz 76 5.085092 5 Li pz + 73 38.108070 5 Li s 131 -38.033291 7 Li s + 17 15.933109 1 Li pz 15 -15.670011 1 Li px + 69 -9.766521 5 Li s 127 9.759473 7 Li s + 134 6.213698 7 Li pz 74 -6.133101 5 Li px + 13 -5.148908 1 Li pz 11 5.077149 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.312990D-02 - MO Center= -1.5D+00, -2.5D+00, -1.5D+00, r^2= 3.4D+01 + Vector 52 Occ=0.000000D+00 E= 4.328464D-02 + MO Center= -1.7D+00, -1.7D+00, -1.7D+00, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.640725 1 Li s 73 -16.206905 5 Li s - 131 -16.253222 7 Li s 10 -5.625806 1 Li s - 98 -3.969832 6 Li s 134 3.757953 7 Li pz - 69 3.693108 5 Li s 74 3.701031 5 Li px - 127 3.682430 7 Li s 76 -2.777654 5 Li pz + 14 30.805582 1 Li s 73 -17.991175 5 Li s + 131 -17.762037 7 Li s 10 -5.892388 1 Li s + 102 5.151954 6 Li s 74 4.079632 5 Li px + 134 4.089974 7 Li pz 98 -3.979626 6 Li s + 69 3.621522 5 Li s 127 3.597515 7 Li s - Vector 53 Occ=0.000000D+00 E= 4.411021D-02 - MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 2.6D+01 + Vector 53 Occ=0.000000D+00 E= 4.444283D-02 + MO Center= -1.0D+00, -1.4D+00, -1.0D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.633046 1 Li s 73 -4.210127 5 Li s - 131 -3.963728 7 Li s 12 -2.355751 1 Li py - 16 2.159518 1 Li py 102 1.538830 6 Li s - 98 -1.419303 6 Li s 8 1.293809 1 Li py - 74 1.193619 5 Li px 134 1.158115 7 Li pz + 12 2.716002 1 Li py 16 -2.223820 1 Li py + 8 -1.486230 1 Li py 102 -1.488723 6 Li s + 75 0.997837 5 Li py 133 0.995566 7 Li py + 71 -0.881271 5 Li py 129 -0.877693 7 Li py + 100 -0.855975 6 Li py 73 0.609671 5 Li s - Vector 54 Occ=0.000000D+00 E= 5.516188D-02 - MO Center= -2.4D-01, -1.6D+00, -3.0D-01, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 5.535555D-02 + MO Center= -3.0D-01, -1.5D+00, -2.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.214944 5 Li s 131 -17.299541 7 Li s - 53 -9.777657 4 H s 33 9.360737 2 H s - 17 9.184216 1 Li pz 15 -9.038126 1 Li px - 134 2.713807 7 Li pz 74 -2.669089 5 Li px - 69 2.038969 5 Li s 13 -1.928008 1 Li pz + 73 17.874615 5 Li s 131 -17.792510 7 Li s + 33 9.656051 2 H s 53 -9.529805 4 H s + 17 9.465754 1 Li pz 15 -9.315644 1 Li px + 74 -2.844724 5 Li px 134 2.847650 7 Li pz + 13 -2.026947 1 Li pz 11 1.992812 1 Li px - Vector 55 Occ=0.000000D+00 E= 5.843080D-02 - MO Center= -3.3D-01, -1.2D+00, -2.9D-01, r^2= 1.4D+01 + Vector 55 Occ=0.000000D+00 E= 5.813468D-02 + MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.026261 5 Li s 131 -2.437778 7 Li s - 33 1.954320 2 H s 15 -1.520918 1 Li px - 17 1.511800 1 Li pz 87 -0.660124 5 Li dyz - 142 0.651983 7 Li dxy 14 -0.600953 1 Li s - 98 -0.572463 6 Li s 113 -0.569368 6 Li dxy + 131 1.544672 7 Li s 53 1.249272 4 H s + 73 -0.845205 5 Li s 142 -0.776997 7 Li dxy + 87 0.772623 5 Li dyz 14 -0.705768 1 Li s + 17 -0.650832 1 Li pz 116 -0.628572 6 Li dyz + 113 0.614284 6 Li dxy 98 -0.611092 6 Li s - Vector 56 Occ=0.000000D+00 E= 6.378480D-02 - MO Center= 2.1D-01, -6.3D-01, 1.9D-01, r^2= 2.5D+01 + Vector 56 Occ=0.000000D+00 E= 6.415521D-02 + MO Center= 2.0D-01, -1.3D+00, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.752923 2 H s 53 9.593227 4 H s - 98 -9.181017 6 Li s 14 -7.364103 1 Li s - 10 6.889079 1 Li s 73 5.212064 5 Li s - 131 5.069993 7 Li s 127 -4.957075 7 Li s - 69 -4.908651 5 Li s 99 2.553537 6 Li px + 14 10.005238 1 Li s 33 -9.715120 2 H s + 53 -9.669047 4 H s 98 9.194134 6 Li s + 10 -7.073150 1 Li s 127 5.264731 7 Li s + 69 5.198422 5 Li s 131 -3.982580 7 Li s + 73 -3.942249 5 Li s 102 -2.763411 6 Li s - Vector 57 Occ=0.000000D+00 E= 7.410474D-02 - MO Center= -2.4D-01, 4.0D-01, -3.1D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.500264D-02 + MO Center= -9.3D-01, -1.5D+00, -9.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.565131 1 Li s 33 -3.547979 2 H s - 53 -3.558293 4 H s 14 -2.739009 1 Li s - 150 2.280194 8 H s 43 -2.192158 3 H s - 11 2.090317 1 Li px 98 -1.919280 6 Li s - 73 1.818235 5 Li s 13 1.676237 1 Li pz + 69 7.211599 5 Li s 127 -7.081593 7 Li s + 131 6.841972 7 Li s 73 -6.801195 5 Li s + 13 5.089370 1 Li pz 11 -4.944814 1 Li px + 17 -2.843099 1 Li pz 15 2.803599 1 Li px + 70 -2.763406 5 Li px 130 2.774909 7 Li pz - Vector 58 Occ=0.000000D+00 E= 7.484722D-02 - MO Center= -9.7D-01, -1.7D+00, -8.8D-01, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 7.687645D-02 + MO Center= -7.9D-01, -1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.106402 5 Li s 127 -7.039418 7 Li s - 131 6.913079 7 Li s 73 -6.651551 5 Li s - 13 5.111285 1 Li pz 11 -4.849571 1 Li px - 17 -2.854513 1 Li pz 15 2.780946 1 Li px - 130 2.737436 7 Li pz 70 -2.680168 5 Li px + 53 8.537363 4 H s 33 8.428580 2 H s + 102 8.360437 6 Li s 10 -5.783453 1 Li s + 73 -3.329206 5 Li s 131 -3.062838 7 Li s + 11 -2.383974 1 Li px 127 -2.376969 7 Li s + 69 -2.273374 5 Li s 13 -2.248430 1 Li pz - Vector 59 Occ=0.000000D+00 E= 7.910494D-02 - MO Center= 2.0D-01, 5.7D-01, 2.1D-01, r^2= 2.7D+01 + Vector 59 Occ=0.000000D+00 E= 8.179366D-02 + MO Center= 4.7D-01, 2.5D+00, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.481725 6 Li s 53 8.442623 4 H s - 33 8.008049 2 H s 98 -4.188730 6 Li s - 73 -3.312859 5 Li s 131 -3.099154 7 Li s - 69 -2.621566 5 Li s 10 -2.523205 1 Li s - 43 -2.452889 3 H s 127 -2.421195 7 Li s + 102 6.505703 6 Li s 14 -4.328795 1 Li s + 150 -3.290380 8 H s 43 3.050561 3 H s + 33 -2.903166 2 H s 98 2.766205 6 Li s + 149 2.199143 8 H s 42 -2.136727 3 H s + 53 -2.142057 4 H s 73 -1.109840 5 Li s - Vector 60 Occ=0.000000D+00 E= 9.026514D-02 - MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 9.053412D-02 + MO Center= -2.3D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.110779 2 H s 53 -11.020245 4 H s - 127 -9.340193 7 Li s 69 9.262170 5 Li s - 13 4.551818 1 Li pz 11 -4.499881 1 Li px - 97 -2.490274 6 Li pz 95 2.444432 6 Li px - 130 2.229311 7 Li pz 70 -2.192600 5 Li px + 53 -11.048622 4 H s 33 10.965304 2 H s + 69 9.319121 5 Li s 127 -9.263568 7 Li s + 11 -4.541434 1 Li px 13 4.528147 1 Li pz + 97 -2.461023 6 Li pz 95 2.436084 6 Li px + 130 2.225187 7 Li pz 70 -2.210471 5 Li px - Vector 61 Occ=0.000000D+00 E= 9.905132D-02 - MO Center= -6.3D-01, -1.5D+00, -6.1D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 9.900808D-02 + MO Center= -6.2D-01, -1.5D+00, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.691705 5 Li dxy 145 -0.690934 7 Li dyz - 25 -0.486671 1 Li dxy 28 0.481871 1 Li dyz - 113 0.342973 6 Li dxy 116 -0.332043 6 Li dyz - 67 0.330079 5 Li py 125 -0.324719 7 Li py - 127 -0.283839 7 Li s 71 -0.270753 5 Li py + 145 -0.848988 7 Li dyz 84 0.842105 5 Li dxy + 25 -0.525705 1 Li dxy 28 0.519149 1 Li dyz + 113 0.376280 6 Li dxy 116 -0.362446 6 Li dyz + 67 0.338041 5 Li py 125 -0.336620 7 Li py + 71 -0.282115 5 Li py 129 0.281072 7 Li py - Vector 62 Occ=0.000000D+00 E= 1.007161D-01 - MO Center= 7.9D-02, -1.3D-01, 5.2D-02, r^2= 1.8D+01 + Vector 62 Occ=0.000000D+00 E= 9.989425D-02 + MO Center= 1.7D-01, 4.0D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.520681 6 Li s 150 -2.105918 8 H s - 43 1.709396 3 H s 73 -1.443440 5 Li s - 10 -1.344792 1 Li s 98 1.348876 6 Li s - 131 -1.296060 7 Li s 149 1.226244 8 H s - 42 -1.023344 3 H s 12 -0.698800 1 Li py + 102 6.465454 6 Li s 14 -5.217688 1 Li s + 150 -2.728364 8 H s 43 2.684175 3 H s + 149 1.465083 8 H s 42 -1.455208 3 H s + 10 -1.439660 1 Li s 98 1.282507 6 Li s + 103 -0.924662 6 Li px 105 -0.907791 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.250522D-01 - MO Center= -1.2D-01, -1.2D+00, 1.5D-03, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.237790D-01 + MO Center= -1.5D-02, -1.4D+00, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.113776 2 H s 53 5.544470 4 H s - 10 -2.483586 1 Li s 94 -2.427981 6 Li s - 102 -2.302281 6 Li s 98 -2.087866 6 Li s - 95 1.715712 6 Li px 124 -1.629476 7 Li px - 97 1.549655 6 Li pz 68 -1.520807 5 Li pz + 33 5.808116 2 H s 53 5.763710 4 H s + 10 -2.663272 1 Li s 94 -2.447206 6 Li s + 98 -1.807011 6 Li s 95 1.787749 6 Li px + 97 1.747728 6 Li pz 68 -1.628846 5 Li pz + 124 -1.628163 7 Li px 123 -1.218124 7 Li s - Vector 64 Occ=0.000000D+00 E= 1.290121D-01 - MO Center= -3.0D-01, -1.4D+00, -4.2D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.287496D-01 + MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.854656 4 H s 33 -6.139064 2 H s - 97 1.546947 6 Li pz 11 -1.397961 1 Li px - 95 -1.349604 6 Li px 65 -1.332486 5 Li s - 13 1.313789 1 Li pz 68 -1.289663 5 Li pz - 123 1.190296 7 Li s 52 1.135935 4 H s + 53 -6.561646 4 H s 33 6.487567 2 H s + 97 -1.475831 6 Li pz 95 1.431251 6 Li px + 13 -1.367221 1 Li pz 11 1.351882 1 Li px + 65 1.278181 5 Li s 123 -1.261798 7 Li s + 68 1.252709 5 Li pz 124 -1.228350 7 Li px - Vector 65 Occ=0.000000D+00 E= 1.421673D-01 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.425259D-01 + MO Center= -6.8D-01, -1.5D+00, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.708487 1 Li s 33 3.050120 2 H s - 53 2.962985 4 H s 10 -2.026179 1 Li s - 102 -1.695771 6 Li s 98 -1.022555 6 Li s - 73 -0.918867 5 Li s 131 -0.893516 7 Li s - 11 -0.731642 1 Li px 13 -0.703535 1 Li pz + 14 3.103527 1 Li s 33 2.983705 2 H s + 53 2.977115 4 H s 10 -2.033453 1 Li s + 102 -1.927121 6 Li s 98 -0.927810 6 Li s + 11 -0.782638 1 Li px 13 -0.774766 1 Li pz + 94 -0.744064 6 Li s 15 0.599254 1 Li px - Vector 66 Occ=0.000000D+00 E= 1.526944D-01 - MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.521382D-01 + MO Center= -6.4D-01, -1.5D+00, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.547577 6 Li s 73 -1.279683 5 Li s - 131 -1.227221 7 Li s 14 -0.901162 1 Li s - 84 -0.861566 5 Li dxy 145 -0.860526 7 Li dyz - 103 -0.554836 6 Li px 105 -0.548586 6 Li pz - 98 0.497216 6 Li s 144 -0.382729 7 Li dyy + 102 2.396398 6 Li s 84 -1.077461 5 Li dxy + 145 -1.071797 7 Li dyz 73 -1.020422 5 Li s + 131 -0.991157 7 Li s 25 0.489100 1 Li dxy + 28 0.479632 1 Li dyz 142 -0.416241 7 Li dxy + 103 -0.411205 6 Li px 105 -0.405551 6 Li pz - Vector 67 Occ=0.000000D+00 E= 1.774779D-01 - MO Center= -4.2D-01, -1.4D+00, -3.8D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 1.769423D-01 + MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.929137 6 Li s 73 -0.999669 5 Li s - 131 -0.945272 7 Li s 87 -0.935810 5 Li dyz - 142 -0.940476 7 Li dxy 14 -0.849962 1 Li s - 145 0.721943 7 Li dyz 84 0.713390 5 Li dxy - 113 -0.468843 6 Li dxy 103 -0.435161 6 Li px + 102 2.228931 6 Li s 73 -1.141810 5 Li s + 131 -1.135158 7 Li s 87 -1.019237 5 Li dyz + 142 -1.007831 7 Li dxy 145 0.741403 7 Li dyz + 84 0.725112 5 Li dxy 113 -0.574189 6 Li dxy + 116 -0.564519 6 Li dyz 71 -0.445417 5 Li py - Vector 68 Occ=0.000000D+00 E= 1.871625D-01 - MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.862929D-01 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.049609 6 Li dyz 113 1.014905 6 Li dxy - 87 -0.689732 5 Li dyz 142 0.665517 7 Li dxy - 85 0.303031 5 Li dxz 86 -0.297360 5 Li dyy - 143 -0.293528 7 Li dxz 144 0.293345 7 Li dyy - 117 0.287577 6 Li dzz 112 -0.279303 6 Li dxx + 116 -1.108339 6 Li dyz 113 1.087999 6 Li dxy + 87 -0.842729 5 Li dyz 142 0.846006 7 Li dxy + 84 -0.383747 5 Li dxy 145 0.369993 7 Li dyz + 28 0.261450 1 Li dyz 25 -0.256733 1 Li dxy + 71 -0.158399 5 Li py 129 0.158274 7 Li py - Vector 69 Occ=0.000000D+00 E= 2.001682D-01 - MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.005391D-01 + MO Center= -2.0D-01, -1.4D+00, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.267464 5 Li s 127 2.237381 7 Li s - 53 -1.923972 4 H s 33 -1.848679 2 H s - 94 1.584493 6 Li s 14 -1.149904 1 Li s - 85 -1.071795 5 Li dxz 143 -1.062100 7 Li dxz - 10 -0.985719 1 Li s 97 -0.955618 6 Li pz + 69 2.201712 5 Li s 127 2.208095 7 Li s + 14 -1.969170 1 Li s 33 -1.517320 2 H s + 53 -1.515174 4 H s 94 1.414648 6 Li s + 85 -1.095779 5 Li dxz 143 -1.095351 7 Li dxz + 95 -0.950070 6 Li px 114 -0.951868 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.140445D-01 - MO Center= -2.3D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 70 Occ=0.000000D+00 E= 2.123250D-01 + MO Center= -2.1D-03, -1.3D+00, -3.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.616371 4 H s 33 12.365668 2 H s - 98 -11.047501 6 Li s 14 -5.035765 1 Li s - 94 -3.866378 6 Li s 6 -3.025429 1 Li s - 102 2.979428 6 Li s 65 -2.616235 5 Li s - 123 -2.560936 7 Li s 69 -2.489840 5 Li s + 33 12.197359 2 H s 53 12.196677 4 H s + 98 -11.338916 6 Li s 102 4.320670 6 Li s + 94 -4.101460 6 Li s 14 -3.478036 1 Li s + 6 -2.855654 1 Li s 65 -2.593337 5 Li s + 123 -2.590284 7 Li s 68 -2.417287 5 Li pz - Vector 71 Occ=0.000000D+00 E= 2.239060D-01 - MO Center= 3.5D-01, -1.0D+00, 3.6D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.224641D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.174176 1 Li s 98 -4.810911 6 Li s - 73 -2.431282 5 Li s 131 -2.337340 7 Li s - 53 1.907558 4 H s 33 1.805868 2 H s - 52 1.537579 4 H s 32 1.456884 2 H s - 127 1.271999 7 Li s 69 1.238346 5 Li s + 14 5.637333 1 Li s 131 -2.097135 7 Li s + 73 -2.046487 5 Li s 69 1.979433 5 Li s + 127 1.971190 7 Li s 98 -1.659194 6 Li s + 33 -1.566073 2 H s 102 -1.570549 6 Li s + 53 -1.551420 4 H s 10 -1.334255 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.308825D-01 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 1.6D+01 + Vector 72 Occ=0.000000D+00 E= 2.309872D-01 + MO Center= -6.0D-01, -1.5D+00, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.248215 5 Li s 131 -9.288196 7 Li s - 17 5.673743 1 Li pz 15 -5.574719 1 Li px - 134 1.832707 7 Li pz 74 -1.822571 5 Li px - 69 1.431866 5 Li s 127 -1.419169 7 Li s - 32 1.262060 2 H s 52 -1.226630 4 H s + 73 9.396723 5 Li s 131 -9.340433 7 Li s + 17 5.736697 1 Li pz 15 -5.650451 1 Li px + 74 -1.902332 5 Li px 134 1.901964 7 Li pz + 127 -1.481351 7 Li s 69 1.460104 5 Li s + 32 1.281362 2 H s 52 -1.285295 4 H s - Vector 73 Occ=0.000000D+00 E= 2.413485D-01 - MO Center= -5.4D-01, -1.5D+00, -5.9D-01, r^2= 1.8D+01 + Vector 73 Occ=0.000000D+00 E= 2.415527D-01 + MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.270389 2 H s 53 -5.103036 4 H s - 69 2.401458 5 Li s 127 -2.406450 7 Li s - 32 1.500954 2 H s 52 -1.494618 4 H s - 95 1.170417 6 Li px 97 -1.156151 6 Li pz - 72 1.123079 5 Li pz 124 -1.113530 7 Li px + 33 5.110501 2 H s 53 -5.129257 4 H s + 69 2.354871 5 Li s 127 -2.348296 7 Li s + 32 1.426314 2 H s 52 -1.419944 4 H s + 72 1.141738 5 Li pz 97 -1.141037 6 Li pz + 128 -1.142736 7 Li px 88 1.129989 5 Li dzz - Vector 74 Occ=0.000000D+00 E= 2.657732D-01 - MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.637554D-01 + MO Center= -1.4D-01, -1.3D+00, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.510215 6 Li s 14 -1.377831 1 Li s - 113 -1.153969 6 Li dxy 116 -1.113900 6 Li dyz - 25 -1.023554 1 Li dxy 28 -1.016925 1 Li dyz - 27 -0.802355 1 Li dyy 26 0.796168 1 Li dxz - 115 -0.701432 6 Li dyy 53 -0.676476 4 H s + 102 2.025250 6 Li s 25 -1.506096 1 Li dxy + 28 -1.480148 1 Li dyz 113 -1.407442 6 Li dxy + 116 -1.395883 6 Li dyz 73 -0.792025 5 Li s + 8 -0.745007 1 Li py 131 -0.735500 7 Li s + 96 0.572251 6 Li py 14 -0.433723 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.758724D-01 - MO Center= -8.9D-01, -1.8D+00, -8.8D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.764232D-01 + MO Center= -9.6D-01, -1.6D+00, -9.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.923216 4 H s 33 2.878463 2 H s - 52 -1.874752 4 H s 32 1.769767 2 H s - 28 1.129294 1 Li dyz 25 -1.072967 1 Li dxy - 97 -1.055926 6 Li pz 95 1.015994 6 Li px - 145 1.000016 7 Li dyz 84 -0.984168 5 Li dxy + 28 -1.550916 1 Li dyz 25 1.532100 1 Li dxy + 145 -1.133396 7 Li dyz 84 1.123919 5 Li dxy + 87 -0.745050 5 Li dyz 142 0.726540 7 Li dxy + 33 -0.451642 2 H s 53 0.426999 4 H s + 32 -0.320789 2 H s 52 0.240955 4 H s - Vector 76 Occ=0.000000D+00 E= 2.789539D-01 - MO Center= -6.8D-01, -1.5D+00, -7.2D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 2.787917D-01 + MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -8.020519 4 H s 33 7.839046 2 H s - 52 -5.007565 4 H s 32 4.857386 2 H s - 97 -2.842494 6 Li pz 95 2.769176 6 Li px - 73 2.389195 5 Li s 68 2.356073 5 Li pz - 131 -2.352460 7 Li s 124 -2.289671 7 Li px + 53 -8.492166 4 H s 33 8.425247 2 H s + 52 -5.288744 4 H s 32 5.213312 2 H s + 97 -3.046177 6 Li pz 95 2.933709 6 Li px + 68 2.557848 5 Li pz 124 -2.514393 7 Li px + 131 -2.489511 7 Li s 73 2.426989 5 Li s - Vector 77 Occ=0.000000D+00 E= 2.881740D-01 - MO Center= -3.9D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 + Vector 77 Occ=0.000000D+00 E= 2.871519D-01 + MO Center= -5.5D-02, -1.3D+00, -6.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.810528 2 H s 53 5.790057 4 H s - 32 4.884466 2 H s 52 4.900849 4 H s - 10 -4.633003 1 Li s 94 -4.476454 6 Li s - 65 -2.957046 5 Li s 123 -2.917936 7 Li s - 68 -2.797439 5 Li pz 124 -2.772170 7 Li px + 33 5.154851 2 H s 53 5.067394 4 H s + 94 -5.017780 6 Li s 32 4.726427 2 H s + 52 4.676937 4 H s 10 -3.769474 1 Li s + 95 3.118456 6 Li px 97 3.039131 6 Li pz + 65 -2.754067 5 Li s 123 -2.766771 7 Li s - Vector 78 Occ=0.000000D+00 E= 2.991626D-01 - MO Center= -1.2D-01, -1.2D+00, -1.2D-01, r^2= 1.7D+01 + Vector 78 Occ=0.000000D+00 E= 2.961523D-01 + MO Center= -2.7D-01, -1.3D+00, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.175147 1 Li s 102 -11.737140 6 Li s - 10 -4.977752 1 Li s 6 -4.588251 1 Li s - 94 4.441767 6 Li s 7 -3.898627 1 Li px - 9 -3.849776 1 Li pz 95 -3.823198 6 Li px - 97 -3.758945 6 Li pz 98 3.233282 6 Li s + 14 17.699154 1 Li s 102 -11.478450 6 Li s + 10 -5.545123 1 Li s 6 -4.875504 1 Li s + 7 -4.168430 1 Li px 9 -4.079543 1 Li pz + 94 3.453675 6 Li s 95 -3.467720 6 Li px + 97 -3.386479 6 Li pz 114 3.051474 6 Li dxz - Vector 79 Occ=0.000000D+00 E= 3.156874D-01 - MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 + Vector 79 Occ=0.000000D+00 E= 3.155219D-01 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.241397 2 H s 53 -10.138173 4 H s - 127 -6.655242 7 Li s 69 6.604629 5 Li s - 32 5.303252 2 H s 52 -5.220337 4 H s - 123 -4.222087 7 Li s 65 4.172701 5 Li s - 124 -3.735122 7 Li px 68 3.696074 5 Li pz + 33 10.243029 2 H s 53 -10.200565 4 H s + 69 6.650882 5 Li s 127 -6.657478 7 Li s + 32 5.277355 2 H s 52 -5.258248 4 H s + 65 4.205325 5 Li s 123 -4.220211 7 Li s + 68 3.808621 5 Li pz 124 -3.802216 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.424846D-01 - MO Center= -3.5D-01, -3.0D-01, -3.1D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.402377D-01 + MO Center= -3.9D-01, 2.6D-02, -4.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.634463 1 Li s 131 -5.267384 7 Li s - 73 -5.152747 5 Li s 123 3.479030 7 Li s - 65 3.419839 5 Li s 33 -3.144121 2 H s - 53 -3.037059 4 H s 127 3.019217 7 Li s - 69 2.950378 5 Li s 10 -2.766138 1 Li s + 14 10.807239 1 Li s 73 -5.341560 5 Li s + 131 -5.304099 7 Li s 53 -3.836722 4 H s + 33 -3.773860 2 H s 65 3.543487 5 Li s + 123 3.499430 7 Li s 69 3.141474 5 Li s + 127 3.091533 7 Li s 10 -2.714611 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.584128D-01 - MO Center= -2.7D-01, -8.6D-02, -2.6D-01, r^2= 1.9D+01 + Vector 81 Occ=0.000000D+00 E= 3.592081D-01 + MO Center= -1.3D-01, -3.0D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.066324 6 Li s 73 -4.203076 5 Li s - 131 -4.160802 7 Li s 53 -2.795599 4 H s - 33 -2.754796 2 H s 10 -2.003446 1 Li s - 14 1.815172 1 Li s 6 -1.794353 1 Li s - 94 -1.768937 6 Li s 69 1.707848 5 Li s + 102 5.264139 6 Li s 73 -3.701617 5 Li s + 131 -3.676693 7 Li s 14 2.623076 1 Li s + 33 -2.584569 2 H s 53 -2.539467 4 H s + 10 -2.133237 1 Li s 6 -1.845288 1 Li s + 94 -1.747488 6 Li s 127 1.735165 7 Li s - Vector 82 Occ=0.000000D+00 E= 3.654892D-01 - MO Center= -1.9D-02, 1.4D+00, -2.0D-02, r^2= 2.3D+01 + Vector 82 Occ=0.000000D+00 E= 3.629974D-01 + MO Center= -2.6D-01, 6.0D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.993816 6 Li s 73 -5.118469 5 Li s - 131 -4.843278 7 Li s 33 3.765002 2 H s - 53 3.766078 4 H s 14 -3.491285 1 Li s - 98 -2.532210 6 Li s 103 -2.289656 6 Li px - 105 -2.255175 6 Li pz 42 1.306581 3 H s + 102 11.076901 6 Li s 131 -4.377540 7 Li s + 73 -4.325867 5 Li s 53 3.818221 4 H s + 33 3.785352 2 H s 98 -2.548416 6 Li s + 14 -1.916453 1 Li s 103 -1.910003 6 Li px + 105 -1.869571 6 Li pz 10 -1.390866 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.746099D-01 - MO Center= -3.6D-01, -1.4D+00, -3.8D-01, r^2= 1.4D+01 + Vector 83 Occ=0.000000D+00 E= 3.749764D-01 + MO Center= -2.5D-01, -1.2D+00, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.210253 1 Li s 73 -3.457550 5 Li s - 131 -3.355692 7 Li s 94 -2.918825 6 Li s - 98 -1.916512 6 Li s 102 1.678919 6 Li s - 10 1.505957 1 Li s 115 1.348640 6 Li dyy - 66 -1.222270 5 Li px 126 -1.213544 7 Li pz + 14 5.342276 1 Li s 131 -3.964577 7 Li s + 73 -3.916574 5 Li s 94 -3.081816 6 Li s + 102 2.733449 6 Li s 98 -2.265069 6 Li s + 115 1.473235 6 Li dyy 10 1.305431 1 Li s + 66 -1.271082 5 Li px 126 -1.276479 7 Li pz - Vector 84 Occ=0.000000D+00 E= 3.818597D-01 - MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.818954D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.308537 5 Li s 131 -12.327832 7 Li s - 33 5.629052 2 H s 53 -5.581738 4 H s - 17 5.333498 1 Li pz 15 -5.241035 1 Li px - 65 -2.403008 5 Li s 123 2.377104 7 Li s - 52 -2.208500 4 H s 32 2.192072 2 H s + 73 12.472307 5 Li s 131 -12.390119 7 Li s + 53 -5.639898 4 H s 33 5.609497 2 H s + 17 5.388263 1 Li pz 15 -5.297887 1 Li px + 65 -2.366483 5 Li s 123 2.376523 7 Li s + 32 2.218794 2 H s 52 -2.212799 4 H s - Vector 85 Occ=0.000000D+00 E= 3.882200D-01 - MO Center= 2.5D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.879561D-01 + MO Center= 2.6D-01, -9.6D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.347036 6 Li s 96 -1.053880 6 Li py - 92 0.911724 6 Li py 100 0.658256 6 Li py - 131 -0.650351 7 Li s 125 -0.570084 7 Li py - 67 -0.548874 5 Li py 121 0.510221 7 Li py - 63 0.502495 5 Li py 14 -0.428475 1 Li s + 96 1.090061 6 Li py 92 -0.898937 6 Li py + 131 -0.719245 7 Li s 102 0.688973 6 Li s + 100 -0.664576 6 Li py 33 0.633922 2 H s + 14 0.575071 1 Li s 67 0.553275 5 Li py + 125 0.551110 7 Li py 63 -0.509352 5 Li py - Vector 86 Occ=0.000000D+00 E= 3.900896D-01 - MO Center= -5.1D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 3.897438D-01 + MO Center= -3.9D-01, -1.2D+00, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.951443 6 Li s 14 -2.584792 1 Li s - 94 -1.303912 6 Li s 53 -1.139564 4 H s - 33 -1.091858 2 H s 66 1.054922 5 Li px - 126 1.054951 7 Li pz 15 -0.798269 1 Li px - 17 -0.738758 1 Li pz 115 0.707514 6 Li dyy + 102 4.786897 6 Li s 14 -2.914494 1 Li s + 94 -1.508598 6 Li s 66 1.007675 5 Li px + 126 0.994233 7 Li pz 15 -0.935012 1 Li px + 103 -0.935526 6 Li px 131 -0.937951 7 Li s + 105 -0.917491 6 Li pz 17 -0.879371 1 Li pz - Vector 87 Occ=0.000000D+00 E= 3.935757D-01 - MO Center= 1.2D-01, -1.1D+00, 2.9D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.936436D-01 + MO Center= 1.4D-01, -1.3D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.471289 4 H s 33 2.340354 2 H s - 73 1.188826 5 Li s 131 -1.144804 7 Li s - 13 -0.915197 1 Li pz 11 0.892639 1 Li px - 51 -0.731319 4 H s 88 0.723043 5 Li dzz - 31 0.711469 2 H s 101 -0.708908 6 Li pz + 53 -2.459794 4 H s 33 2.443831 2 H s + 131 -1.350702 7 Li s 73 1.336913 5 Li s + 13 -0.926578 1 Li pz 11 0.915082 1 Li px + 88 0.744150 5 Li dzz 141 -0.736201 7 Li dxx + 31 0.720724 2 H s 51 -0.722291 4 H s - Vector 88 Occ=0.000000D+00 E= 4.096465D-01 - MO Center= -7.6D-01, -1.2D+00, 5.4D-01, r^2= 1.3D+01 + Vector 88 Occ=0.000000D+00 E= 4.091495D-01 + MO Center= -3.8D-01, -1.2D+00, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.975932 4 H s 33 0.917865 2 H s - 125 0.871052 7 Li py 97 0.847031 6 Li pz - 95 0.839083 6 Li px 92 0.775188 6 Li py - 121 -0.768649 7 Li py 100 0.729372 6 Li py - 96 -0.696098 6 Li py 129 -0.695050 7 Li py + 96 1.001206 6 Li py 125 -0.902168 7 Li py + 92 -0.792034 6 Li py 121 0.763723 7 Li py + 100 -0.759109 6 Li py 67 -0.703911 5 Li py + 129 0.680241 7 Li py 63 0.611231 5 Li py + 53 -0.562923 4 H s 71 0.564418 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.098134D-01 - MO Center= -5.9D-02, -1.6D+00, -1.4D+00, r^2= 1.5D+01 + Vector 89 Occ=0.000000D+00 E= 4.096742D-01 + MO Center= -4.1D-01, -1.5D+00, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.195919 5 Li py 63 -0.937431 5 Li py - 125 -0.937612 7 Li py 71 -0.736590 5 Li py - 121 0.699788 7 Li py 28 0.529135 1 Li dyz - 129 0.511780 7 Li py 66 -0.380864 5 Li px - 25 -0.377899 1 Li dxy 33 0.355806 2 H s + 67 1.227586 5 Li py 125 -1.090410 7 Li py + 63 -0.952562 5 Li py 121 0.834297 7 Li py + 71 -0.735560 5 Li py 129 0.628692 7 Li py + 28 0.520715 1 Li dyz 25 -0.477200 1 Li dxy + 75 0.292068 5 Li py 145 0.258440 7 Li dyz - Vector 90 Occ=0.000000D+00 E= 4.136350D-01 - MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.129250D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.331036 4 H s 33 4.284714 2 H s - 26 3.174648 1 Li dxz 95 2.875676 6 Li px - 97 2.859912 6 Li pz 7 2.554221 1 Li px - 9 2.525820 1 Li pz 112 -2.534779 6 Li dxx - 117 -2.502228 6 Li dzz 102 -2.239063 6 Li s + 33 4.453888 2 H s 53 4.415850 4 H s + 26 3.392622 1 Li dxz 95 3.216062 6 Li px + 97 3.145790 6 Li pz 112 -2.733388 6 Li dxx + 7 2.701161 1 Li px 117 -2.684006 6 Li dzz + 9 2.666586 1 Li pz 114 -2.558000 6 Li dxz - Vector 91 Occ=0.000000D+00 E= 4.321763D-01 - MO Center= -2.0D-01, -1.3D+00, -2.3D-01, r^2= 1.4D+01 + Vector 91 Occ=0.000000D+00 E= 4.321836D-01 + MO Center= -1.7D-01, -1.3D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.727770 4 H s 33 5.575446 2 H s - 97 -3.115277 6 Li pz 95 3.081125 6 Li px - 52 -2.822254 4 H s 32 2.755900 2 H s - 69 2.527756 5 Li s 131 2.536918 7 Li s - 73 -2.518165 5 Li s 127 -2.525482 7 Li s + 53 -5.653605 4 H s 33 5.606312 2 H s + 97 -3.140528 6 Li pz 95 3.071549 6 Li px + 32 2.791698 2 H s 52 -2.800088 4 H s + 69 2.563691 5 Li s 73 -2.548278 5 Li s + 127 -2.552095 7 Li s 131 2.554849 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.475097D-01 - MO Center= -5.5D-01, -8.2D-01, -5.2D-01, r^2= 1.9D+01 + Vector 92 Occ=0.000000D+00 E= 4.474070D-01 + MO Center= -6.2D-01, -9.7D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.859179 2 H s 53 6.762919 4 H s - 98 -4.338564 6 Li s 26 -4.027613 1 Li dxz - 68 -3.258007 5 Li pz 124 -3.253631 7 Li px - 88 -2.982312 5 Li dzz 141 -2.979499 7 Li dxx - 146 -2.679158 7 Li dzz 83 -2.619430 5 Li dxx + 33 6.614192 2 H s 53 6.571244 4 H s + 98 -4.428648 6 Li s 26 -4.285701 1 Li dxz + 68 -3.225956 5 Li pz 124 -3.191323 7 Li px + 88 -2.960489 5 Li dzz 141 -2.927702 7 Li dxx + 146 -2.671261 7 Li dzz 83 -2.654347 5 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.530302D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.527412D-01 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.718935 1 Li py 33 -1.429835 2 H s - 53 -1.382631 4 H s 4 -1.212907 1 Li py - 12 -1.161541 1 Li py 98 0.962803 6 Li s - 16 0.735715 1 Li py 124 0.721686 7 Li px - 68 0.714828 5 Li pz 26 0.633630 1 Li dxz + 53 2.535481 4 H s 33 2.504775 2 H s + 98 -1.987167 6 Li s 8 -1.717731 1 Li py + 4 1.241712 1 Li py 26 -1.242464 1 Li dxz + 12 1.210518 1 Li py 68 -1.127333 5 Li pz + 124 -1.107110 7 Li px 88 -0.993118 5 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.595560D-01 - MO Center= 8.2D-01, 4.1D+00, 8.5D-01, r^2= 4.7D+00 + Vector 94 Occ=0.000000D+00 E= 4.627179D-01 + MO Center= 5.5D-01, 3.6D+00, 5.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.274305 7 Li s 73 1.245632 5 Li s - 7 0.939673 1 Li px 9 -0.938046 1 Li pz - 52 -0.773232 4 H s 32 0.738508 2 H s - 13 0.477727 1 Li pz 11 -0.462014 1 Li px - 49 0.398497 3 H pz 47 -0.395986 3 H px + 9 -1.612065 1 Li pz 32 1.610585 2 H s + 52 -1.616376 4 H s 7 1.584649 1 Li px + 13 1.145247 1 Li pz 11 -1.131041 1 Li px + 69 0.952280 5 Li s 127 -0.953534 7 Li s + 33 0.601066 2 H s 53 -0.586089 4 H s - Vector 95 Occ=0.000000D+00 E= 4.734909D-01 - MO Center= -8.8D-01, -1.5D+00, -8.9D-01, r^2= 9.3D+00 + Vector 95 Occ=0.000000D+00 E= 4.743448D-01 + MO Center= -7.2D-01, -6.8D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.051150 5 Li s 131 -7.054674 7 Li s - 52 5.301002 4 H s 32 -5.272724 2 H s - 53 5.046704 4 H s 69 -5.042667 5 Li s - 127 5.030931 7 Li s 33 -4.957926 2 H s - 7 -4.072991 1 Li px 9 4.081373 1 Li pz + 73 7.244377 5 Li s 131 -7.240049 7 Li s + 32 -5.085622 2 H s 52 5.104551 4 H s + 53 5.092882 4 H s 33 -5.065506 2 H s + 69 -4.992691 5 Li s 127 4.964676 7 Li s + 9 3.920445 1 Li pz 7 -3.852255 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.918121D-01 - MO Center= -2.7D-01, -1.1D-01, -2.6D-01, r^2= 1.6D+01 + Vector 96 Occ=0.000000D+00 E= 4.968526D-01 + MO Center= -4.8D-01, -8.6D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.298311 1 Li dxx 29 3.305799 1 Li dzz - 95 2.474126 6 Li px 7 2.454721 1 Li px - 97 2.455491 6 Li pz 9 2.441321 1 Li pz - 102 2.362766 6 Li s 6 -1.917636 1 Li s - 112 -1.860870 6 Li dxx 117 -1.843615 6 Li dzz + 24 3.754112 1 Li dxx 29 3.744014 1 Li dzz + 7 3.152397 1 Li px 9 3.081425 1 Li pz + 102 3.076198 6 Li s 95 2.743087 6 Li px + 97 2.691581 6 Li pz 114 -2.146919 6 Li dxz + 112 -2.098141 6 Li dxx 117 -2.059253 6 Li dzz - Vector 97 Occ=0.000000D+00 E= 5.093225D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 + Vector 97 Occ=0.000000D+00 E= 4.981060D-01 + MO Center= 6.2D-01, 2.9D+00, 6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.643069 6 Li s 33 -5.281485 2 H s - 53 -5.224096 4 H s 94 2.468527 6 Li s - 99 -1.832074 6 Li px 101 -1.790471 6 Li pz - 68 1.723047 5 Li pz 124 1.722861 7 Li px - 88 1.635071 5 Li dzz 141 1.629272 7 Li dxx + 98 5.006845 6 Li s 53 -4.184234 4 H s + 33 -4.101665 2 H s 94 2.214725 6 Li s + 99 -1.438287 6 Li px 101 -1.411434 6 Li pz + 68 1.399043 5 Li pz 124 1.370305 7 Li px + 88 1.331838 5 Li dzz 141 1.315852 7 Li dxx + + Vector 98 Occ=0.000000D+00 E= 5.328705D-01 + MO Center= 7.1D-01, 3.8D+00, 7.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.475409 3 H s 149 -3.440022 8 H s + 33 3.365363 2 H s 53 3.382146 4 H s + 102 -3.321302 6 Li s 98 -3.184242 6 Li s + 14 3.073787 1 Li s 150 2.802638 8 H s + 43 -2.722273 3 H s 32 1.996521 2 H s + + Vector 99 Occ=0.000000D+00 E= 5.359971D-01 + MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.503112 5 Li s 131 -3.465347 7 Li s + 68 -2.549864 5 Li pz 124 2.529772 7 Li px + 88 -2.443582 5 Li dzz 141 2.424723 7 Li dxx + 65 2.281277 5 Li s 123 -2.274326 7 Li s + 9 -2.225411 1 Li pz 7 2.193436 1 Li px + + Vector 100 Occ=0.000000D+00 E= 5.391147D-01 + MO Center= 1.2D-01, -3.9D-01, 1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.924471 2 H s 53 7.946716 4 H s + 32 5.384950 2 H s 52 5.388310 4 H s + 98 -5.294522 6 Li s 102 4.826757 6 Li s + 112 -3.055639 6 Li dxx 117 -3.048974 6 Li dzz + 14 -2.939272 1 Li s 95 2.850079 6 Li px + + Vector 101 Occ=0.000000D+00 E= 6.205613D-01 + MO Center= 7.6D-02, -1.4D+00, 6.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.205008 2 H s 52 -9.233292 4 H s + 97 -3.736339 6 Li pz 95 3.661950 6 Li px + 53 -3.325990 4 H s 33 3.295641 2 H s + 65 3.070133 5 Li s 123 -3.056848 7 Li s + 68 3.023365 5 Li pz 124 -2.995666 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.369031D-01 + MO Center= 2.1D-02, -1.4D+00, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.137781 2 H s 52 8.136981 4 H s + 94 -5.994625 6 Li s 68 -3.529707 5 Li pz + 124 -3.504185 7 Li px 6 -3.355820 1 Li s + 33 3.050698 2 H s 53 3.065743 4 H s + 95 2.999511 6 Li px 97 2.954551 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.647101D-01 + MO Center= -1.4D-02, -1.4D+00, -2.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823959 2 H py 58 -0.822280 4 H py + 116 -0.442029 6 Li dyz 113 0.419870 6 Li dxy + 32 0.395593 2 H s 142 -0.360759 7 Li dxy + 87 0.350082 5 Li dyz 25 0.273297 1 Li dxy + 28 -0.268334 1 Li dyz 94 -0.199047 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.999891D-01 + MO Center= -2.5D-02, -1.3D+00, -3.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838295 2 H py 58 0.837561 4 H py + 102 0.502543 6 Li s 142 -0.455857 7 Li dxy + 87 -0.452422 5 Li dyz 53 -0.442379 4 H s + 98 0.441754 6 Li s 96 -0.394703 6 Li py + 116 0.372061 6 Li dyz 14 -0.367340 1 Li s + + Vector 105 Occ=0.000000D+00 E= 7.587698D-01 + MO Center= -4.2D-01, -1.4D+00, -4.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.835009 2 H s 52 -2.828512 4 H s + 9 -1.742859 1 Li pz 7 1.706088 1 Li px + 29 -1.365726 1 Li dzz 24 1.353606 1 Li dxx + 97 -0.881752 6 Li pz 39 -0.872003 2 H pz + 57 0.865302 4 H px 95 0.862886 6 Li px + + Vector 106 Occ=0.000000D+00 E= 8.104584D-01 + MO Center= 1.7D-01, -1.3D+00, 1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.222081 2 H s 53 -1.218268 4 H s + 97 -1.050018 6 Li pz 95 1.038142 6 Li px + 112 -1.032084 6 Li dxx 117 1.035342 6 Li dzz + 32 1.009936 2 H s 52 -1.008925 4 H s + 37 0.804125 2 H px 59 -0.801969 4 H pz + + Vector 107 Occ=0.000000D+00 E= 8.225392D-01 + MO Center= -1.4D-01, -8.2D-01, -1.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.533869 1 Li s 52 -2.436000 4 H s + 32 -2.403392 2 H s 33 1.546697 2 H s + 53 1.535836 4 H s 98 -1.419972 6 Li s + 102 1.385356 6 Li s 14 -1.296300 1 Li s + 7 1.129536 1 Li px 9 1.105045 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.311718D-01 + MO Center= 7.2D-01, 4.0D+00, 7.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.576938 6 Li s 98 -1.609702 6 Li s + 53 1.379884 4 H s 33 1.349651 2 H s + 73 -0.952009 5 Li s 131 -0.954138 7 Li s + 6 0.811556 1 Li s 148 -0.724427 8 H s + 32 -0.715735 2 H s 41 -0.710250 3 H s + + Vector 109 Occ=0.000000D+00 E= 8.527536D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849037 3 H px 154 -0.849274 8 H px + 49 -0.844172 3 H pz 156 0.844120 8 H pz + 53 -0.313764 4 H s 33 0.306118 2 H s + 52 -0.266128 4 H s 32 0.261876 2 H s + 73 -0.164968 5 Li s 97 -0.160028 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.535601D-01 + MO Center= 8.1D-01, 4.6D+00, 8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.183486 3 H py 155 -1.183983 8 H py + 102 -0.492030 6 Li s 94 -0.387285 6 Li s + 73 0.378724 5 Li s 131 0.366430 7 Li s + 52 0.337452 4 H s 32 0.315069 2 H s + 14 -0.255887 1 Li s 10 0.188601 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.916242D-01 + MO Center= -1.2D-01, -1.4D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.575661 5 Li s 123 1.570151 7 Li s + 94 -1.112998 6 Li s 69 0.990347 5 Li s + 115 0.985648 6 Li dyy 127 0.990261 7 Li s + 33 -0.978375 2 H s 53 -0.976449 4 H s + 98 -0.975037 6 Li s 59 0.697525 4 H pz + + Vector 112 Occ=0.000000D+00 E= 1.115015D+00 + MO Center= -4.1D-01, -1.4D+00, -3.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.923251 5 Li dxy 139 -0.920596 7 Li dyz + 136 -0.751910 7 Li dxy 81 0.731280 5 Li dyz + 110 -0.607303 6 Li dyz 107 0.599729 6 Li dxy + 84 -0.414484 5 Li dxy 145 0.415520 7 Li dyz + 142 0.236945 7 Li dxy 87 -0.230776 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.119135D+00 + MO Center= -8.5D-02, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.850990 5 Li dxy 107 -0.828636 6 Li dxy + 110 -0.825607 6 Li dyz 139 0.824618 7 Li dyz + 81 0.630039 5 Li dyz 136 0.630692 7 Li dxy + 113 0.412485 6 Li dxy 116 0.409102 6 Li dyz + 84 -0.387541 5 Li dxy 145 -0.376984 7 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.127184D+00 + MO Center= -6.5D-01, -1.5D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.913663 6 Li s 98 1.502365 6 Li s + 102 -1.493676 6 Li s 33 -0.972476 2 H s + 53 -0.828796 4 H s 137 0.746686 7 Li dxz + 95 -0.687714 6 Li px 79 0.675931 5 Li dxz + 115 -0.659900 6 Li dyy 140 0.643407 7 Li dzz + + Vector 115 Occ=0.000000D+00 E= 1.130436D+00 + MO Center= -5.0D-01, -1.5D+00, -7.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -2.343121 4 H s 33 2.283184 2 H s + 131 1.697714 7 Li s 73 -1.661336 5 Li s + 52 -1.085869 4 H s 32 1.048392 2 H s + 79 0.930123 5 Li dxz 137 -0.891995 7 Li dxz + 97 -0.830352 6 Li pz 95 0.773101 6 Li px + + Vector 116 Occ=0.000000D+00 E= 1.134227D+00 + MO Center= 1.3D-01, -1.4D+00, 1.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.009897 6 Li dxy 110 0.981690 6 Li dyz + 78 0.954846 5 Li dxy 139 0.951771 7 Li dyz + 102 0.785685 6 Li s 113 -0.616555 6 Li dxy + 116 -0.597237 6 Li dyz 84 -0.477049 5 Li dxy + 145 -0.473997 7 Li dyz 73 -0.341419 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.140152D+00 + MO Center= 2.3D-02, -1.4D+00, -3.3D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.948767 5 Li dxy 139 -0.940300 7 Li dyz + 110 0.912378 6 Li dyz 107 -0.877047 6 Li dxy + 84 -0.500093 5 Li dxy 145 0.493476 7 Li dyz + 81 -0.418277 5 Li dyz 136 0.412514 7 Li dxy + 116 -0.352351 6 Li dyz 113 0.333525 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.143661D+00 + MO Center= -5.4D-01, -1.5D+00, -5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.077006 1 Li s 14 -3.879128 1 Li s + 10 1.957711 1 Li s 27 -1.617719 1 Li dyy + 73 1.564481 5 Li s 131 1.556556 7 Li s + 24 -0.878830 1 Li dxx 79 -0.873013 5 Li dxz + 23 -0.862154 1 Li dzz 29 -0.864811 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.146117D+00 + MO Center= 3.2D-01, -1.3D+00, 3.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.515124 6 Li s 6 -2.932363 1 Li s + 65 2.346602 5 Li s 123 2.345819 7 Li s + 98 2.010995 6 Li s 33 -1.896626 2 H s + 53 -1.891681 4 H s 102 -1.843556 6 Li s + 14 1.834244 1 Li s 115 -1.680550 6 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.160731D+00 + MO Center= -1.7D-01, -1.4D+00, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.854970 2 H s 53 -2.864388 4 H s + 65 2.791685 5 Li s 123 -2.778823 7 Li s + 32 1.790994 2 H s 52 -1.798077 4 H s + 69 1.427796 5 Li s 127 -1.424969 7 Li s + 97 -0.978538 6 Li pz 82 -0.963874 5 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.167135D+00 + MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.205417 5 Li dyz 136 1.203717 7 Li dxy + 102 0.735899 6 Li s 87 -0.609965 5 Li dyz + 142 -0.607626 7 Li dxy 139 -0.519213 7 Li dyz + 78 -0.502109 5 Li dxy 107 0.471220 6 Li dxy + 110 0.458889 6 Li dyz 73 -0.353532 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.175017D+00 + MO Center= 5.9D-01, -1.3D+00, 5.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.896493 1 Li s 94 -1.843461 6 Li s + 108 1.785857 6 Li dxz 114 -1.521907 6 Li dxz + 65 1.445808 5 Li s 123 1.446123 7 Li s + 14 -1.346835 1 Li s 102 1.008961 6 Li s + 95 0.738494 6 Li px 97 0.722565 6 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.179142D+00 + MO Center= -8.7D-02, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.072582 5 Li dyz 136 -1.059593 7 Li dxy + 110 0.858864 6 Li dyz 107 -0.837597 6 Li dxy + 87 -0.604172 5 Li dyz 142 0.596767 7 Li dxy + 116 -0.539359 6 Li dyz 113 0.522555 6 Li dxy + 139 0.329460 7 Li dyz 78 -0.318207 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.191547D+00 + MO Center= -7.8D-01, -1.5D+00, -7.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.642867 5 Li s 123 -2.639526 7 Li s + 69 1.896567 5 Li s 127 -1.891538 7 Li s + 73 -1.722323 5 Li s 131 1.721010 7 Li s + 13 1.214912 1 Li pz 11 -1.198198 1 Li px + 86 -1.014512 5 Li dyy 144 1.014077 7 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.196462D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348246 1 Li dxy 22 1.330008 1 Li dyz + 25 -0.776164 1 Li dxy 28 -0.765388 1 Li dyz + 14 -0.435711 1 Li s 94 -0.429735 6 Li s + 6 0.399592 1 Li s 102 0.358637 6 Li s + 20 -0.341802 1 Li dxz 27 -0.288217 1 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.205464D+00 + MO Center= -9.4D-01, -1.5D+00, -9.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.252014 6 Li s 6 -3.735113 1 Li s + 10 -1.800399 1 Li s 112 -1.774390 6 Li dxx + 117 -1.777761 6 Li dzz 115 -1.686269 6 Li dyy + 27 1.660104 1 Li dyy 65 -1.611828 5 Li s + 26 -1.589806 1 Li dxz 123 -1.586409 7 Li s + + Vector 127 Occ=0.000000D+00 E= 1.244668D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.424954 1 Li dyz 19 1.401329 1 Li dxy + 28 0.968674 1 Li dyz 25 -0.951969 1 Li dxy + 145 0.381326 7 Li dyz 84 -0.376895 5 Li dxy + 87 0.222977 5 Li dyz 142 -0.217902 7 Li dxy + 67 0.204634 5 Li py 125 -0.204523 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.275896D+00 + MO Center= -8.7D-01, -1.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.910819 5 Li s 131 -1.911800 7 Li s + 17 1.177522 1 Li pz 15 -1.157288 1 Li px + 53 -0.929870 4 H s 33 0.920766 2 H s + 23 0.887966 1 Li dzz 18 -0.883419 1 Li dxx + 32 -0.876995 2 H s 52 0.875410 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.330843D+00 + MO Center= -7.7D-01, -1.3D+00, -7.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.097298 5 Li s 123 5.064075 7 Li s + 14 4.166231 1 Li s 6 -3.578789 1 Li s + 94 -2.079360 6 Li s 73 -1.841458 5 Li s + 131 -1.825329 7 Li s 27 1.709573 1 Li dyy + 26 1.506906 1 Li dxz 33 -1.396247 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.344007D+00 + MO Center= 7.6D-01, 4.4D+00, 7.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.407410 3 H s 148 -6.406295 8 H s + 49 2.796425 3 H pz 156 2.796797 8 H pz + 47 2.773288 3 H px 154 2.773647 8 H px + 14 1.665640 1 Li s 65 1.326216 5 Li s + 123 1.322682 7 Li s 102 -1.039162 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.411482D+00 + MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.372267 7 Li s 65 5.280810 5 Li s + 94 -3.355779 6 Li s 146 -2.160513 7 Li dzz + 83 -2.126956 5 Li dxx 144 -2.002068 7 Li dyy + 86 -1.972288 5 Li dyy 98 -1.930035 6 Li s + 141 -1.925262 7 Li dxx 88 -1.892999 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.451814D+00 + MO Center= -1.4D-01, -1.4D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.787633 5 Li s 123 -9.759595 7 Li s + 83 -3.581732 5 Li dxx 88 -3.583851 5 Li dzz + 141 3.563745 7 Li dxx 146 3.572643 7 Li dzz + 86 -3.351270 5 Li dyy 144 3.337678 7 Li dyy + 82 -2.079347 5 Li dzz 135 2.067704 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.507882D+00 + MO Center= -5.2D-01, -1.5D+00, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.989380 5 Li s 123 12.021986 7 Li s + 6 7.527017 1 Li s 94 6.396911 6 Li s + 88 -4.883693 5 Li dzz 141 -4.888160 7 Li dxx + 33 4.717830 2 H s 53 4.727398 4 H s + 83 -4.132337 5 Li dxx 146 -4.146126 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.535728D+00 + MO Center= 4.9D-01, -1.3D+00, 5.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.229166 6 Li s 112 -6.964394 6 Li dxx + 117 -6.961925 6 Li dzz 115 -6.260626 6 Li dyy + 6 6.133393 1 Li s 123 -5.984896 7 Li s + 65 -5.755560 5 Li s 109 -3.660682 6 Li dyy + 90 -3.408393 6 Li s 106 -3.024396 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.542830D+00 + MO Center= -4.2D-01, -1.4D+00, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.548531 5 Li s 123 -12.423110 7 Li s + 88 -4.612781 5 Li dzz 141 4.560969 7 Li dxx + 83 -4.248395 5 Li dxx 146 4.215222 7 Li dzz + 86 -4.006186 5 Li dyy 144 3.969367 7 Li dyy + 80 -2.385516 5 Li dyy 138 2.362572 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.631536D+00 + MO Center= -8.1D-01, -1.5D+00, -8.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 20.341150 1 Li s 24 -7.764563 1 Li dxx + 29 -7.773434 1 Li dzz 94 -7.691390 6 Li s + 27 -6.473652 1 Li dyy 21 -3.978853 1 Li dyy + 2 -3.660622 1 Li s 112 3.524839 6 Li dxx + 117 3.508189 6 Li dzz 18 -3.248831 1 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.250070D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.000859 6 Li s 41 -1.427135 3 H s + 148 -1.432533 8 H s 73 -1.420411 5 Li s + 131 -1.393512 7 Li s 53 1.181569 4 H s + 33 1.166037 2 H s 40 1.121136 3 H s + 147 1.124904 8 H s 42 1.043012 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368368D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709900 3 H s 148 -3.702604 8 H s + 102 2.104184 6 Li s 42 -1.970586 3 H s + 149 1.971384 8 H s 14 -1.647644 1 Li s + 150 -1.367953 8 H s 43 1.333376 3 H s + 40 -1.100475 3 H s 147 1.096360 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.430671D+00 + MO Center= -2.3D-02, -1.4D+00, -5.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.988168 2 H s 52 4.931628 4 H s + 31 -2.232312 2 H s 51 -2.206484 4 H s + 68 -1.637106 5 Li pz 124 -1.645212 7 Li px + 33 1.380758 2 H s 53 1.370410 4 H s + 95 1.327150 6 Li px 97 1.286939 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.446974D+00 + MO Center= 1.9D-02, -1.4D+00, -1.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.961324 4 H s 32 4.898766 2 H s + 51 2.180375 4 H s 31 -2.153534 2 H s + 97 -1.678122 6 Li pz 95 1.633505 6 Li px + 68 1.468619 5 Li pz 124 -1.441234 7 Li px + 53 -1.404722 4 H s 33 1.381827 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236493D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.959123 6 Li s 41 -0.560836 3 H s + 148 -0.548311 8 H s 46 -0.518633 3 H pz + 153 0.520443 8 H pz 44 -0.514351 3 H px + 151 0.516133 8 H px 98 -0.438747 6 Li s + 73 -0.430184 5 Li s 131 -0.427198 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.543995D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.761620 7 Li s 73 0.752113 5 Li s + 44 0.594433 3 H px 46 -0.590068 3 H pz + 151 0.590338 8 H px 153 -0.585948 8 H pz + 47 -0.285878 3 H px 49 0.283788 3 H pz + 154 -0.282600 8 H px 156 0.280479 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564469D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.399369 6 Li s 53 -1.142562 4 H s + 33 -1.132801 2 H s 45 -0.827594 3 H py + 152 -0.831079 8 H py 48 0.407707 3 H py + 155 0.407231 8 H py 99 -0.344142 6 Li px + 14 0.339241 1 Li s 101 -0.337929 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.698104D+00 + MO Center= -2.2D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.877202 2 H py 55 -0.877021 4 H py + 38 -0.551788 2 H py 58 0.551740 4 H py + 116 0.133341 6 Li dyz 113 -0.129689 6 Li dxy + 142 0.103650 7 Li dxy 87 -0.102536 5 Li dyz + 28 0.075382 1 Li dyz 25 -0.074246 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.722580D+00 + MO Center= -2.2D-03, -1.4D+00, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880800 2 H py 55 0.880474 4 H py + 38 -0.570033 2 H py 58 -0.569854 4 H py + 96 0.147681 6 Li py 87 0.134741 5 Li dyz + 142 0.135242 7 Li dxy 98 -0.128715 6 Li s + 53 0.120727 4 H s 113 -0.103611 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.825857D+00 + MO Center= -7.6D-02, -1.4D+00, -2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.502105 1 Li s 36 -0.842946 2 H pz + 54 -0.819813 4 H px 39 0.633798 2 H pz + 57 0.616521 4 H px 10 -0.608252 1 Li s + 9 0.580947 1 Li pz 7 0.571476 1 Li px + 32 -0.517719 2 H s 52 -0.500518 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.837417D+00 + MO Center= 2.0D-02, -1.4D+00, -5.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.930034 5 Li s 131 0.922969 7 Li s + 54 -0.913333 4 H px 36 0.886605 2 H pz + 52 -0.719674 4 H s 32 0.701196 2 H s + 57 0.693746 4 H px 39 -0.673284 2 H pz + 7 0.633812 1 Li px 9 -0.625175 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848231D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646320 8 H px 44 0.642643 3 H px + 153 0.641566 8 H pz 46 -0.637917 3 H pz + 47 -0.467150 3 H px 154 0.468741 8 H px + 49 0.463708 3 H pz 156 -0.465300 8 H pz + 73 0.079206 5 Li s 131 -0.073992 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848980D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901738 3 H py 152 -0.897068 8 H py + 48 -0.655962 3 H py 155 0.651807 8 H py + 102 0.208266 6 Li s 73 -0.148785 5 Li s + 131 -0.143936 7 Li s 52 -0.091519 4 H s + 151 0.091095 8 H px 10 -0.090174 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.995341D+00 + MO Center= -3.1D-02, -1.4D+00, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.197119 5 Li s 123 -1.202810 7 Li s + 34 0.918295 2 H px 56 -0.918013 4 H pz + 37 -0.836189 2 H px 59 0.836013 4 H pz + 73 -0.447364 5 Li s 131 0.445450 7 Li s + 86 -0.359353 5 Li dyy 144 0.361052 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.003694D+00 + MO Center= 5.9D-02, -1.4D+00, 4.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.872520 6 Li s 65 -1.289864 5 Li s + 123 -1.288656 7 Li s 56 0.820518 4 H pz + 34 0.812735 2 H px 115 -0.792254 6 Li dyy + 59 -0.751774 4 H pz 37 -0.744475 2 H px + 112 -0.598840 6 Li dxx 117 -0.599860 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.316585D+00 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.125686 6 Li s 65 2.944108 5 Li s + 123 2.944620 7 Li s 6 -1.557085 1 Li s + 33 -0.960077 2 H s 53 -0.961633 4 H s + 89 -0.929827 6 Li s 60 -0.852459 5 Li s + 118 -0.852753 7 Li s 90 0.742090 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338095D+00 + MO Center= -7.2D-01, -1.5D+00, -6.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.319096 5 Li s 123 -3.333152 7 Li s + 60 -1.136438 5 Li s 118 1.141897 7 Li s + 119 -0.911243 7 Li s 61 0.906705 5 Li s + 73 0.855759 5 Li s 131 -0.855667 7 Li s + 83 -0.830710 5 Li dxx 86 -0.830096 5 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.372008D+00 + MO Center= -8.0D-01, -1.5D+00, -8.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.296498 1 Li s 65 1.636454 5 Li s + 123 1.601657 7 Li s 1 -1.235493 1 Li s + 102 -1.038411 6 Li s 2 1.020900 1 Li s + 98 0.853608 6 Li s 27 -0.823958 1 Li dyy + 24 -0.770984 1 Li dxx 29 -0.770627 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.427899D+00 + MO Center= 1.2D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.646998 1 Li s 94 2.643691 6 Li s + 89 -1.195911 6 Li s 90 1.073852 6 Li s + 1 -0.860848 1 Li s 106 -0.710048 6 Li dxx + 111 -0.710105 6 Li dzz 27 -0.690609 1 Li dyy + 24 -0.670886 1 Li dxx 102 0.670980 6 Li s + + Vector 156 Occ=0.000000D+00 E= 6.038367D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.638647 3 H s 148 -1.640199 8 H s + 49 0.935192 3 H pz 156 0.934498 8 H pz + 47 0.927461 3 H px 154 0.926763 8 H px + 46 -0.822036 3 H pz 153 -0.821213 8 H pz + 44 -0.815241 3 H px 151 -0.814411 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-1.781370D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.7D-01 + Vector 1 Occ=1.000000D+00 E=-1.781521D+00 + MO Center= -3.1D+00, -1.5D+00, 1.7D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.586753 5 Li s 61 0.436636 5 Li s + 118 0.586952 7 Li s 119 0.436856 7 Li s + 123 0.069427 7 Li s 33 0.054551 2 H s + 131 -0.050952 7 Li s 141 -0.039774 7 Li dxx + 146 -0.034421 7 Li dzz 144 -0.032125 7 Li dyy + 98 -0.029628 6 Li s 32 0.028199 2 H s - Vector 2 Occ=1.000000D+00 E=-1.781315D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.7D-01 + Vector 2 Occ=1.000000D+00 E=-1.781350D+00 + MO Center= 1.6D+00, -1.5D+00, -3.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.586752 7 Li s 119 0.436638 7 Li s + 60 0.586950 5 Li s 61 0.436854 5 Li s + 65 0.069406 5 Li s 53 0.054487 4 H s + 73 -0.051059 5 Li s 88 -0.039873 5 Li dzz + 83 -0.034325 5 Li dxx 86 -0.032132 5 Li dyy + 98 -0.029241 6 Li s 52 0.028215 4 H s - Vector 3 Occ=1.000000D+00 E=-1.771921D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 + Vector 3 Occ=1.000000D+00 E=-1.771988D+00 + MO Center= 9.9D-01, -1.2D+00, 9.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434271 6 Li s + 89 0.587385 6 Li s 90 0.434263 6 Li s + 94 0.075068 6 Li s 33 0.048395 2 H s + 53 0.048457 4 H s 112 -0.045710 6 Li dxx + 117 -0.045700 6 Li dzz 115 -0.037642 6 Li dyy + 102 -0.030868 6 Li s 32 0.025873 2 H s - Vector 4 Occ=1.000000D+00 E=-1.751586D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 + Vector 4 Occ=1.000000D+00 E=-1.751576D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432845 1 Li s + 1 0.587406 1 Li s 2 0.432859 1 Li s + 6 0.100176 1 Li s 24 -0.049390 1 Li dxx + 29 -0.049486 1 Li dzz 27 -0.041061 1 Li dyy + 14 -0.039469 1 Li s 98 -0.027148 6 Li s + 10 0.025619 1 Li s - Vector 5 Occ=1.000000D+00 E=-3.418171D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-3.365762D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.246445 3 H s 148 0.247129 8 H s - 102 0.208673 6 Li s 42 0.199126 3 H s - 40 0.182361 3 H s 147 0.181758 8 H s - 149 0.178905 8 H s + 41 0.247228 3 H s 148 0.247552 8 H s + 42 0.191883 3 H s 40 0.182155 3 H s + 149 0.182790 8 H s 147 0.181828 8 H s + 102 0.148960 6 Li s 73 -0.067080 5 Li s + 131 -0.065471 7 Li s 98 0.057803 6 Li s - Vector 6 Occ=1.000000D+00 E=-2.899143D-01 - MO Center= -6.6D-02, -1.3D+00, -1.1D-01, r^2= 3.8D+00 + Vector 6 Occ=1.000000D+00 E=-2.899905D-01 + MO Center= -3.5D-02, -1.4D+00, -4.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.351966 4 H s 32 0.344843 2 H s - 51 0.167064 4 H s 31 0.163897 2 H s - 6 0.162440 1 Li s + 32 0.348576 2 H s 52 0.348670 4 H s + 31 0.165543 2 H s 51 0.165595 4 H s + 6 0.163436 1 Li s 94 0.145242 6 Li s + 30 0.115609 2 H s 50 0.115648 4 H s + 90 -0.084402 6 Li s 65 0.081126 5 Li s - Vector 7 Occ=1.000000D+00 E=-2.628803D-01 - MO Center= -1.0D-01, -1.3D+00, -7.2D-02, r^2= 4.6D+00 + Vector 7 Occ=1.000000D+00 E=-2.629518D-01 + MO Center= -3.3D-02, -1.4D+00, -4.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.373746 2 H s 52 -0.368865 4 H s - 31 0.186995 2 H s 51 -0.184357 4 H s + 32 0.370339 2 H s 52 -0.370304 4 H s + 31 0.185867 2 H s 51 -0.185849 4 H s + 65 -0.127668 5 Li s 123 0.127794 7 Li s + 30 0.124532 2 H s 50 -0.124522 4 H s + 61 0.058108 5 Li s 119 -0.058085 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.580070D-01 - MO Center= -9.2D-01, -1.7D+00, -1.0D+00, r^2= 2.2D+01 + Vector 8 Occ=0.000000D+00 E=-1.581003D-01 + MO Center= -1.1D+00, -1.5D+00, -8.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.464555 5 Li s 127 0.456722 7 Li s - 65 0.421218 5 Li s 123 0.414125 7 Li s - 102 -0.327130 6 Li s 53 -0.213420 4 H s - 73 0.210376 5 Li s 33 -0.208210 2 H s - 131 0.196444 7 Li s 68 -0.182263 5 Li pz + 127 0.467766 7 Li s 69 0.454620 5 Li s + 123 0.425694 7 Li s 65 0.411458 5 Li s + 102 -0.313209 6 Li s 33 -0.220826 2 H s + 53 -0.213355 4 H s 131 0.191583 7 Li s + 124 -0.184492 7 Li px 68 -0.178528 5 Li pz - Vector 9 Occ=0.000000D+00 E=-1.550130D-01 - MO Center= -9.4D-01, -1.7D+00, -8.5D-01, r^2= 2.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.551022D-01 + MO Center= -8.0D-01, -1.5D+00, -1.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.533688 5 Li s 131 -0.534098 7 Li s - 123 -0.419700 7 Li s 65 0.413011 5 Li s - 127 -0.405774 7 Li s 69 0.400106 5 Li s - 17 0.239298 1 Li pz 15 -0.236577 1 Li px - 33 0.229666 2 H s 53 -0.227905 4 H s + 73 0.548831 5 Li s 131 -0.541421 7 Li s + 65 0.423504 5 Li s 69 0.410972 5 Li s + 123 -0.409821 7 Li s 127 -0.395006 7 Li s + 17 0.241163 1 Li pz 15 -0.236177 1 Li px + 53 -0.234589 4 H s 33 0.226047 2 H s - Vector 10 Occ=0.000000D+00 E=-1.445362D-01 - MO Center= 1.6D+00, -5.3D-01, 1.5D+00, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.457875D-01 + MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.675261 6 Li s 14 -0.551014 1 Li s - 102 0.339518 6 Li s 94 0.320393 6 Li s - 10 -0.200914 1 Li s 6 -0.195570 1 Li s - 99 0.163740 6 Li px 101 0.157366 6 Li pz + 98 0.771321 6 Li s 14 -0.549060 1 Li s + 102 0.375710 6 Li s 94 0.270986 6 Li s + 10 -0.255751 1 Li s 6 -0.176433 1 Li s + 95 0.146120 6 Li px 97 0.144052 6 Li pz + 114 0.130583 6 Li dxz 99 0.123304 6 Li px - Vector 11 Occ=0.000000D+00 E=-1.249695D-01 - MO Center= -2.2D-01, -1.8D+00, -2.4D-01, r^2= 1.6D+01 + Vector 11 Occ=0.000000D+00 E=-1.252862D-01 + MO Center= -1.5D-01, -1.6D+00, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.481662 6 Li s 14 -0.426431 1 Li s - 98 -0.357532 6 Li s 100 0.322455 6 Li py - 33 0.236146 2 H s 53 0.230770 4 H s - 71 0.197471 5 Li py 129 0.194648 7 Li py - 10 -0.158132 1 Li s + 100 0.338584 6 Li py 98 -0.302558 6 Li s + 102 0.301415 6 Li s 14 -0.279908 1 Li s + 71 0.200149 5 Li py 129 0.200844 7 Li py + 53 0.172044 4 H s 33 0.169135 2 H s + 12 0.126577 1 Li py 67 0.117589 5 Li py - Vector 12 Occ=0.000000D+00 E=-1.225612D-01 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 + Vector 12 Occ=0.000000D+00 E=-1.229553D-01 + MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.000993 1 Li s 10 0.942777 1 Li s - 131 -0.417875 7 Li s 73 -0.405832 5 Li s - 33 -0.224963 2 H s 53 -0.224144 4 H s - 6 0.183229 1 Li s 70 -0.179202 5 Li px - 130 -0.178974 7 Li pz + 14 1.130794 1 Li s 10 0.905452 1 Li s + 73 -0.441951 5 Li s 131 -0.439180 7 Li s + 33 -0.277064 2 H s 53 -0.276762 4 H s + 6 0.210658 1 Li s 70 -0.179512 5 Li px + 130 -0.180033 7 Li pz 95 0.144882 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.081337D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 + Vector 13 Occ=0.000000D+00 E=-1.080935D-01 + MO Center= 1.6D-01, -1.3D+00, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.590898 2 H s 53 -0.590965 4 H s - 101 -0.462375 6 Li pz 99 0.450143 6 Li px - 73 -0.333237 5 Li s 131 0.323929 7 Li s - 70 0.311087 5 Li px 130 -0.309688 7 Li pz - 105 -0.194274 6 Li pz 103 0.191327 6 Li px + 33 0.585694 2 H s 53 -0.582820 4 H s + 101 -0.452485 6 Li pz 99 0.444715 6 Li px + 70 0.329014 5 Li px 130 -0.327118 7 Li pz + 73 -0.291977 5 Li s 131 0.288684 7 Li s + 105 -0.155027 6 Li pz 103 0.151781 6 Li px - Vector 14 Occ=0.000000D+00 E=-1.036378D-01 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 + Vector 14 Occ=0.000000D+00 E=-1.037592D-01 + MO Center= -7.2D-01, -1.5D+00, -7.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.463613 5 Li py 129 -0.465823 7 Li py - 131 -0.254464 7 Li s 73 0.236117 5 Li s - 67 0.182222 5 Li py 125 -0.181390 7 Li py - 70 -0.152286 5 Li px + 71 0.499625 5 Li py 129 -0.501109 7 Li py + 131 -0.418563 7 Li s 73 0.408638 5 Li s + 67 0.192785 5 Li py 125 -0.193522 7 Li py + 15 -0.148067 1 Li px 17 0.148498 1 Li pz + 63 0.090423 5 Li py 121 -0.090653 7 Li py - Vector 15 Occ=0.000000D+00 E=-8.947257D-02 - MO Center= 1.3D-01, -7.2D-01, 1.3D-01, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-8.985356D-02 + MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.188835 6 Li s 33 -1.422785 2 H s - 53 -1.425648 4 H s 14 -0.814871 1 Li s - 98 0.743182 6 Li s 100 -0.662889 6 Li py - 43 0.619004 3 H s 150 -0.551568 8 H s - 69 0.537425 5 Li s 127 0.537769 7 Li s + 33 0.968271 2 H s 53 0.961059 4 H s + 100 0.868479 6 Li py 43 -0.661706 3 H s + 150 0.581009 8 H s 98 -0.523966 6 Li s + 14 -0.491306 1 Li s 12 -0.367720 1 Li py + 127 -0.363944 7 Li s 69 -0.362000 5 Li s - Vector 16 Occ=0.000000D+00 E=-8.541568D-02 - MO Center= 4.8D-01, -8.9D-01, 4.5D-01, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.727973D-02 + MO Center= 3.8D-01, -8.3D-01, 3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.597785 1 Li s 102 -1.191208 6 Li s - 100 -0.959658 6 Li py 98 0.925131 6 Li s - 12 0.397489 1 Li py 73 -0.368836 5 Li s - 104 -0.347486 6 Li py 131 -0.346157 7 Li s - 10 -0.303280 1 Li s 128 -0.288500 7 Li px + 102 2.737208 6 Li s 14 -1.876637 1 Li s + 53 -0.928804 4 H s 33 -0.922926 2 H s + 103 -0.537598 6 Li px 105 -0.528413 6 Li pz + 69 0.502147 5 Li s 127 0.500551 7 Li s + 72 0.477917 5 Li pz 128 0.479826 7 Li px - Vector 17 Occ=0.000000D+00 E=-7.682209D-02 - MO Center= 3.7D-01, -8.8D-01, 4.4D-01, r^2= 3.0D+01 + Vector 17 Occ=0.000000D+00 E=-7.645655D-02 + MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.776626 7 Li s 73 -2.077638 5 Li s - 53 1.502737 4 H s 33 -1.363975 2 H s - 17 -1.272838 1 Li pz 15 1.049644 1 Li px - 101 0.885345 6 Li pz 14 -0.809109 1 Li s - 99 -0.757124 6 Li px 134 -0.699083 7 Li pz + 131 -2.980251 7 Li s 73 2.934312 5 Li s + 33 1.472310 2 H s 53 -1.475167 4 H s + 17 1.247489 1 Li pz 15 -1.210974 1 Li px + 101 -0.821407 6 Li pz 99 0.806006 6 Li px + 127 -0.691266 7 Li s 134 0.693528 7 Li pz - Vector 18 Occ=0.000000D+00 E=-7.651881D-02 - MO Center= 1.9D-01, 1.1D-01, 1.1D-01, r^2= 3.0D+01 + Vector 18 Occ=0.000000D+00 E=-7.430779D-02 + MO Center= -4.4D-01, -5.8D-01, -4.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.962855 1 Li s 73 -2.867943 5 Li s - 131 -2.228317 7 Li s 43 1.082838 3 H s - 150 -1.039841 8 H s 15 0.925050 1 Li px - 33 -0.734096 2 H s 102 -0.622646 6 Li s - 76 -0.618364 5 Li pz 17 0.611373 1 Li pz + 14 8.101076 1 Li s 73 -3.031966 5 Li s + 131 -2.995434 7 Li s 102 -1.488888 6 Li s + 15 1.186089 1 Li px 17 1.153849 1 Li pz + 33 -0.868391 2 H s 53 -0.841947 4 H s + 76 -0.705408 5 Li pz 132 -0.694197 7 Li px - Vector 19 Occ=0.000000D+00 E=-7.121558D-02 - MO Center= 9.0D-02, 5.1D-01, 7.3D-02, r^2= 3.6D+01 + Vector 19 Occ=0.000000D+00 E=-7.171855D-02 + MO Center= 8.4D-02, 1.5D-02, 8.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.245056 6 Li s 131 -1.739688 7 Li s - 73 -1.687034 5 Li s 14 0.881267 1 Li s - 12 -0.650588 1 Li py 150 0.647010 8 H s - 132 -0.519577 7 Li px 76 -0.512756 5 Li pz - 103 -0.508323 6 Li px 105 -0.503073 6 Li pz + 102 4.990697 6 Li s 73 -1.526235 5 Li s + 131 -1.511011 7 Li s 14 -1.422398 1 Li s + 12 -0.882230 1 Li py 150 0.855435 8 H s + 43 -0.817137 3 H s 103 -0.781377 6 Li px + 105 -0.766936 6 Li pz 16 -0.609651 1 Li py - Vector 20 Occ=0.000000D+00 E=-6.707200D-02 - MO Center= 8.7D-01, -3.6D-01, 8.4D-01, r^2= 3.7D+01 + Vector 20 Occ=0.000000D+00 E=-6.504608D-02 + MO Center= 1.4D+00, -5.4D-01, 1.4D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.392609 6 Li s 131 -1.030046 7 Li s - 73 -0.953954 5 Li s 12 0.927944 1 Li py - 150 0.755716 8 H s 98 -0.740192 6 Li s - 43 -0.580182 3 H s 16 0.524973 1 Li py - 129 -0.476758 7 Li py 71 -0.474293 5 Li py + 102 6.212870 6 Li s 14 -4.055285 1 Li s + 150 0.885316 8 H s 12 0.764656 1 Li py + 43 -0.758183 3 H s 73 -0.676699 5 Li s + 103 -0.665715 6 Li px 131 -0.668307 7 Li s + 105 -0.656111 6 Li pz 15 -0.601230 1 Li px - Vector 21 Occ=0.000000D+00 E=-6.035266D-02 - MO Center= 1.1D-01, -1.6D+00, 8.7D-02, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-6.096789D-02 + MO Center= -9.1D-02, -7.6D-01, -1.0D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.180256 1 Li s 102 -2.575052 6 Li s - 53 -1.664600 4 H s 33 -1.647801 2 H s - 98 1.655619 6 Li s 43 -1.149229 3 H s - 150 0.885997 8 H s 105 0.675534 6 Li pz - 103 0.657945 6 Li px 17 0.595853 1 Li pz + 102 3.543583 6 Li s 98 2.852149 6 Li s + 14 -2.106541 1 Li s 33 -1.935417 2 H s + 53 -1.937275 4 H s 43 -1.113791 3 H s + 99 -0.907161 6 Li px 101 -0.900856 6 Li pz + 150 0.766618 8 H s 73 -0.756978 5 Li s - Vector 22 Occ=0.000000D+00 E=-5.596079D-02 - MO Center= 3.8D-01, -8.6D-01, 3.3D-01, r^2= 4.2D+01 + Vector 22 Occ=0.000000D+00 E=-5.610095D-02 + MO Center= 4.7D-01, -9.5D-01, 4.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.705760 5 Li s 131 -7.696216 7 Li s - 105 1.761358 6 Li pz 103 -1.749069 6 Li px - 76 1.599121 5 Li pz 132 -1.588427 7 Li px - 69 1.509723 5 Li s 127 -1.505318 7 Li s - 15 -1.429281 1 Li px 17 1.434357 1 Li pz + 73 8.656910 5 Li s 131 -8.669555 7 Li s + 17 1.883326 1 Li pz 15 -1.854523 1 Li px + 76 1.782149 5 Li pz 132 -1.773447 7 Li px + 105 1.741857 6 Li pz 103 -1.713258 6 Li px + 69 1.518062 5 Li s 127 -1.512853 7 Li s - Vector 23 Occ=0.000000D+00 E=-5.428008D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 + Vector 23 Occ=0.000000D+00 E=-5.384566D-02 + MO Center= -1.0D+00, -1.5D+00, -1.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.979104 7 Li s 73 1.847022 5 Li s - 102 -1.458974 6 Li s 14 -1.364353 1 Li s - 17 -0.453366 1 Li pz 15 -0.430167 1 Li px - 69 -0.420785 5 Li s 127 -0.402210 7 Li s - 10 0.357258 1 Li s 33 0.355414 2 H s + 102 4.490876 6 Li s 73 -2.595314 5 Li s + 131 -2.513699 7 Li s 10 -0.935634 1 Li s + 103 -0.827611 6 Li px 105 -0.822664 6 Li pz + 98 0.672504 6 Li s 150 0.506184 8 H s + 43 -0.474555 3 H s 53 -0.440677 4 H s - Vector 24 Occ=0.000000D+00 E=-4.962637D-02 - MO Center= -1.0D+00, -1.8D+00, -1.4D+00, r^2= 7.0D+01 + Vector 24 Occ=0.000000D+00 E=-5.020031D-02 + MO Center= 1.6D+00, 3.0D-01, 1.6D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.449217 7 Li s 73 9.335651 5 Li s - 17 2.912553 1 Li pz 15 -2.755561 1 Li px - 76 2.194772 5 Li pz 132 -2.202361 7 Li px - 69 1.802252 5 Li s 127 -1.735249 7 Li s - 74 -1.585651 5 Li px 134 1.570284 7 Li pz + 102 13.399132 6 Li s 14 -9.250961 1 Li s + 98 3.190192 6 Li s 103 -2.678753 6 Li px + 105 -2.625549 6 Li pz 10 -2.464037 1 Li s + 73 -2.118308 5 Li s 150 2.124524 8 H s + 43 -2.105800 3 H s 131 -1.968848 7 Li s - Vector 25 Occ=0.000000D+00 E=-4.927191D-02 - MO Center= -6.3D-01, -9.1D-01, -3.4D-01, r^2= 5.2D+01 + Vector 25 Occ=0.000000D+00 E=-4.876297D-02 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.982866 1 Li s 102 -2.740204 6 Li s - 150 1.789211 8 H s 43 -1.705317 3 H s - 10 -1.510082 1 Li s 73 -1.086206 5 Li s - 15 0.886356 1 Li px 104 0.716754 6 Li py - 127 0.594246 7 Li s 17 0.505816 1 Li pz + 131 -8.087634 7 Li s 73 8.003104 5 Li s + 17 2.595563 1 Li pz 15 -2.570965 1 Li px + 76 1.893635 5 Li pz 132 -1.888954 7 Li px + 127 -1.775244 7 Li s 69 1.764156 5 Li s + 134 1.467222 7 Li pz 74 -1.411165 5 Li px - Vector 26 Occ=0.000000D+00 E=-4.641908D-02 - MO Center= -5.7D-02, -4.7D-01, 1.2D-01, r^2= 4.8D+01 + Vector 26 Occ=0.000000D+00 E=-4.754330D-02 + MO Center= -1.8D+00, -1.9D+00, -1.8D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.484311 1 Li s 131 -7.811459 7 Li s - 73 -4.413428 5 Li s 102 -3.770901 6 Li s - 10 2.882663 1 Li s 17 2.050773 1 Li pz - 150 1.907292 8 H s 134 1.803725 7 Li pz - 43 -1.762116 3 H s 132 -1.421058 7 Li px + 14 4.320980 1 Li s 73 -2.990108 5 Li s + 131 -3.003954 7 Li s 10 2.846752 1 Li s + 98 1.244728 6 Li s 33 -1.110057 2 H s + 134 1.110670 7 Li pz 53 -1.100629 4 H s + 74 1.102210 5 Li px 102 1.022680 6 Li s - Vector 27 Occ=0.000000D+00 E=-4.599223D-02 - MO Center= 5.4D-01, -1.3D+00, 4.4D-01, r^2= 6.5D+01 + Vector 27 Occ=0.000000D+00 E=-4.462608D-02 + MO Center= 5.5D-01, -1.2D+00, 5.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.767950 5 Li s 131 -18.404601 7 Li s - 15 -6.664080 1 Li px 17 6.405204 1 Li pz - 74 -3.232034 5 Li px 134 2.968375 7 Li pz - 76 2.778663 5 Li pz 103 -2.525433 6 Li px - 105 2.499581 6 Li pz 132 -2.465012 7 Li px + 73 20.597753 5 Li s 131 -20.550032 7 Li s + 17 7.150961 1 Li pz 15 -7.056356 1 Li px + 134 3.521403 7 Li pz 74 -3.488659 5 Li px + 76 2.837063 5 Li pz 132 -2.776194 7 Li px + 105 2.539544 6 Li pz 103 -2.513042 6 Li px - Vector 28 Occ=0.000000D+00 E=-4.311909D-02 - MO Center= -8.2D-01, -1.2D+00, -7.8D-01, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E=-4.279124D-02 + MO Center= -7.3D-01, -1.5D+00, -6.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.303102 7 Li s 73 7.044167 5 Li s - 17 2.927840 1 Li pz 15 -2.841993 1 Li px - 134 1.677310 7 Li pz 74 -1.621850 5 Li px - 133 -0.935244 7 Li py 75 0.914979 5 Li py - 132 -0.672532 7 Li px 76 0.641403 5 Li pz + 131 -2.918911 7 Li s 73 2.851882 5 Li s + 15 -1.440881 1 Li px 17 1.368512 1 Li pz + 133 -1.111339 7 Li py 75 1.090650 5 Li py + 74 -0.739321 5 Li px 134 0.741756 7 Li pz + 33 -0.414083 2 H s 53 0.395181 4 H s - Vector 29 Occ=0.000000D+00 E=-4.100997D-02 - MO Center= -1.6D-01, 2.1D-01, -1.6D-01, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.827185D-02 + MO Center= 4.5D-01, -1.4D+00, 4.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.601462 1 Li s 102 -32.505720 6 Li s - 103 5.791970 6 Li px 105 5.705992 6 Li pz - 10 5.464242 1 Li s 15 4.903502 1 Li px - 17 4.897853 1 Li pz 131 -4.159195 7 Li s - 73 -3.941255 5 Li s 16 3.647312 1 Li py + 14 40.141553 1 Li s 102 -19.074032 6 Li s + 73 -10.480365 5 Li s 131 -10.437493 7 Li s + 10 5.879840 1 Li s 15 4.517687 1 Li px + 17 4.434619 1 Li pz 103 3.769824 6 Li px + 105 3.718440 6 Li pz 98 -3.619651 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.633726D-02 - MO Center= -5.8D-01, -6.3D-01, -6.0D-01, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-3.572242D-02 + MO Center= -9.1D-01, -2.4D+00, -9.1D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.309139 1 Li s 131 -9.741882 7 Li s - 73 -9.436561 5 Li s 102 5.841835 6 Li s - 10 2.218897 1 Li s 76 -1.946776 5 Li pz - 132 -1.954220 7 Li px 43 1.630113 3 H s - 127 -1.576843 7 Li s 69 -1.556978 5 Li s + 102 13.775297 6 Li s 73 -5.550801 5 Li s + 131 -5.389239 7 Li s 98 4.230071 6 Li s + 14 -3.209592 1 Li s 17 -1.855474 1 Li pz + 15 -1.816985 1 Li px 104 -1.804546 6 Li py + 53 -1.759392 4 H s 33 -1.742652 2 H s - Vector 31 Occ=0.000000D+00 E=-3.427018D-02 - MO Center= -3.5D-01, -2.3D+00, -3.7D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-3.145258D-02 + MO Center= -1.3D+00, -1.2D+00, -1.3D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.797611 1 Li s 102 -24.548290 6 Li s - 98 -5.684957 6 Li s 15 3.814187 1 Li px - 17 3.775869 1 Li pz 104 3.583513 6 Li py - 103 3.326721 6 Li px 105 3.310937 6 Li pz - 10 2.287734 1 Li s 33 2.119386 2 H s + 14 20.325693 1 Li s 73 -10.147774 5 Li s + 131 -9.867389 7 Li s 76 -3.564015 5 Li pz + 132 -3.513445 7 Li px 15 3.492750 1 Li px + 17 3.315765 1 Li pz 98 -2.763836 6 Li s + 16 1.401762 1 Li py 10 1.183780 1 Li s - Vector 32 Occ=0.000000D+00 E=-3.237760D-02 - MO Center= -9.7D-01, -1.8D+00, -9.8D-01, r^2= 9.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.852191D-02 + MO Center= 3.5D-01, 2.4D-01, 2.9D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.717291 6 Li s 131 -13.082563 7 Li s - 73 -12.962205 5 Li s 14 7.815727 1 Li s - 76 -4.516196 5 Li pz 132 -4.501711 7 Li px - 103 -2.603984 6 Li px 105 -2.560001 6 Li pz - 98 -1.753310 6 Li s 104 -1.579441 6 Li py + 102 29.086484 6 Li s 14 -17.572283 1 Li s + 131 -6.177209 7 Li s 103 -5.369321 6 Li px + 105 -5.300700 6 Li pz 73 -4.893187 5 Li s + 53 3.850043 4 H s 33 3.726562 2 H s + 15 -3.527909 1 Li px 17 -2.893768 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.820162D-02 - MO Center= -6.6D-01, -1.3D+00, -7.0D-01, r^2= 8.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.756202D-02 + MO Center= -1.7D+00, -4.6D-01, -1.5D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.035835 1 Li s 102 -7.001972 6 Li s - 16 -3.712006 1 Li py 15 2.577086 1 Li px - 75 2.464418 5 Li py 133 2.422662 7 Li py - 17 2.080834 1 Li pz 73 -1.948359 5 Li s - 105 1.399339 6 Li pz 103 1.333146 6 Li px + 102 24.778014 6 Li s 14 -19.871885 1 Li s + 131 -3.912666 7 Li s 103 -3.491398 6 Li px + 16 -3.473024 1 Li py 105 -3.473744 6 Li pz + 15 -3.240317 1 Li px 98 3.203782 6 Li s + 132 -2.075658 7 Li px 17 -2.065316 1 Li pz - Vector 34 Occ=0.000000D+00 E=-2.748490D-02 - MO Center= 8.7D-01, -8.8D-01, 7.9D-01, r^2= 8.5D+01 + Vector 34 Occ=0.000000D+00 E=-2.658768D-02 + MO Center= -4.4D-01, -2.1D+00, -4.8D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.384746 5 Li s 131 -8.047815 7 Li s - 17 6.838786 1 Li pz 15 -6.762365 1 Li px - 105 -4.763287 6 Li pz 103 4.615709 6 Li px - 74 -4.288301 5 Li px 134 4.165599 7 Li pz - 33 -1.640841 2 H s 53 1.576705 4 H s + 14 5.266193 1 Li s 98 -4.631312 6 Li s + 53 3.659885 4 H s 33 3.608867 2 H s + 16 -3.048133 1 Li py 131 -2.464227 7 Li s + 75 2.230397 5 Li py 133 2.221222 7 Li py + 73 -2.055275 5 Li s 69 -1.903418 5 Li s - Vector 35 Occ=0.000000D+00 E=-2.620757D-02 - MO Center= 1.1D+00, -1.0D+00, 1.1D+00, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-2.566425D-02 + MO Center= 1.3D+00, -1.4D+00, 1.3D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.934693 6 Li s 98 -7.635445 6 Li s - 33 4.781529 2 H s 53 4.741379 4 H s - 14 -4.077203 1 Li s 10 3.061769 1 Li s - 73 -3.055781 5 Li s 105 -2.731845 6 Li pz - 69 -2.701896 5 Li s 103 -2.704233 6 Li px + 73 20.731307 5 Li s 131 -20.596160 7 Li s + 17 11.562978 1 Li pz 15 -11.128456 1 Li px + 134 6.094690 7 Li pz 74 -6.016501 5 Li px + 103 3.555707 6 Li px 105 -3.274246 6 Li pz + 33 -2.179261 2 H s 53 2.107567 4 H s - Vector 36 Occ=0.000000D+00 E=-2.562426D-02 - MO Center= -1.7D+00, -2.3D+00, -1.8D+00, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-2.462889D-02 + MO Center= -2.2D+00, -1.9D+00, -2.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.174196 5 Li s 131 -51.607866 7 Li s - 17 20.868710 1 Li pz 15 -20.712481 1 Li px - 74 -8.136926 5 Li px 134 8.115428 7 Li pz - 76 7.988040 5 Li pz 132 -7.754184 7 Li px - 103 -3.524347 6 Li px 105 3.384631 6 Li pz + 73 49.206193 5 Li s 131 -49.204306 7 Li s + 17 19.151427 1 Li pz 15 -18.688456 1 Li px + 76 7.801211 5 Li pz 132 -7.665566 7 Li px + 134 6.923367 7 Li pz 74 -6.744305 5 Li px + 105 4.838028 6 Li pz 103 -4.567324 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.406432D-02 - MO Center= 2.1D-01, -1.4D+00, 3.7D-01, r^2= 8.1D+01 + Vector 37 Occ=0.000000D+00 E=-2.192747D-02 + MO Center= 4.6D-01, -1.2D+00, 4.1D-01, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.126889 1 Li s 131 -19.927911 7 Li s - 73 -17.443508 5 Li s 102 -7.736866 6 Li s - 134 4.987977 7 Li pz 10 -4.648423 1 Li s - 74 4.469789 5 Li px 132 -3.625003 7 Li px - 76 -3.347012 5 Li pz 17 3.318232 1 Li pz + 14 46.044844 1 Li s 73 -22.992627 5 Li s + 131 -22.424019 7 Li s 74 5.784526 5 Li px + 134 5.766122 7 Li pz 76 -4.545135 5 Li pz + 132 -4.362624 7 Li px 10 -3.703634 1 Li s + 98 2.380320 6 Li s 15 1.849233 1 Li px - Vector 38 Occ=0.000000D+00 E=-2.203675D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.7D+01 + Vector 38 Occ=0.000000D+00 E=-2.027128D-02 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.794781 6 Li s 73 -19.025155 5 Li s - 131 -17.772024 7 Li s 14 11.137113 1 Li s - 74 4.748562 5 Li px 134 4.584486 7 Li pz - 103 -4.332070 6 Li px 105 -4.293609 6 Li pz - 17 -3.782219 1 Li pz 76 -3.526786 5 Li pz + 102 23.722591 6 Li s 131 -12.498019 7 Li s + 73 -12.402852 5 Li s 10 5.384662 1 Li s + 103 -4.676520 6 Li px 105 -4.596231 6 Li pz + 98 -4.324712 6 Li s 15 -3.890264 1 Li px + 17 -3.792553 1 Li pz 134 3.235079 7 Li pz - Vector 39 Occ=0.000000D+00 E=-1.826634D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.3D+01 + Vector 39 Occ=0.000000D+00 E=-1.706388D-02 + MO Center= -9.2D-01, -1.5D+00, -9.3D-01, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 77.871342 5 Li s 131 -77.933391 7 Li s - 17 40.783515 1 Li pz 15 -40.131580 1 Li px - 134 15.148975 7 Li pz 74 -15.019482 5 Li px - 76 6.350019 5 Li pz 132 -6.133734 7 Li px - 75 -2.648829 5 Li py 133 2.588755 7 Li py + 73 77.560508 5 Li s 131 -77.344392 7 Li s + 17 40.577672 1 Li pz 15 -39.928744 1 Li px + 74 -15.424048 5 Li px 134 15.489780 7 Li pz + 76 6.014274 5 Li pz 132 -5.747402 7 Li px + 105 -1.505406 6 Li pz 103 1.465094 6 Li px - Vector 40 Occ=0.000000D+00 E=-1.094201D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 + Vector 40 Occ=0.000000D+00 E=-9.805181D-03 + MO Center= -1.3D+00, -1.6D+00, -1.3D+00, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.879504 5 Li s 131 -24.904341 7 Li s - 17 13.725901 1 Li pz 15 -13.527153 1 Li px - 69 5.967019 5 Li s 127 -5.976804 7 Li s - 13 4.719215 1 Li pz 11 -4.653784 1 Li px - 134 3.748147 7 Li pz 74 -3.726658 5 Li px + 131 -25.808522 7 Li s 73 25.489121 5 Li s + 17 14.368811 1 Li pz 15 -14.074771 1 Li px + 69 5.964324 5 Li s 127 -5.943169 7 Li s + 13 4.657115 1 Li pz 11 -4.609145 1 Li px + 134 4.076362 7 Li pz 74 -3.986952 5 Li px - Vector 41 Occ=0.000000D+00 E=-6.209636D-03 - MO Center= -1.0D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 + Vector 41 Occ=0.000000D+00 E=-7.195259D-03 + MO Center= -1.0D+00, -4.7D-01, -1.0D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.939960 1 Li s 73 -14.758251 5 Li s - 131 -14.400595 7 Li s 98 6.054821 6 Li s - 10 -4.468129 1 Li s 102 -3.582456 6 Li s - 74 3.020520 5 Li px 15 2.996620 1 Li px - 134 2.995585 7 Li pz 76 -2.975670 5 Li pz + 14 32.340660 1 Li s 73 -16.178959 5 Li s + 131 -15.343564 7 Li s 98 4.554510 6 Li s + 10 -4.025407 1 Li s 15 3.320181 1 Li px + 74 3.177913 5 Li px 76 -3.151585 5 Li pz + 134 3.086954 7 Li pz 132 -3.042999 7 Li px - Vector 42 Occ=0.000000D+00 E=-7.825673D-04 - MO Center= -1.2D-01, -1.9D+00, -1.4D-01, r^2= 4.0D+01 + Vector 42 Occ=0.000000D+00 E=-1.144503D-03 + MO Center= -9.3D-02, -2.2D+00, -9.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.735263 1 Li s 73 -2.531104 5 Li s - 131 -2.488412 7 Li s 16 1.337844 1 Li py - 104 0.801111 6 Li py 12 -0.795441 1 Li py - 98 0.747625 6 Li s 150 -0.744458 8 H s - 100 -0.729316 6 Li py 71 -0.650891 5 Li py + 14 4.891171 1 Li s 73 -4.193131 5 Li s + 131 -3.823894 7 Li s 102 3.033406 6 Li s + 10 -1.457943 1 Li s 98 1.351250 6 Li s + 16 1.254461 1 Li py 76 -0.976480 5 Li pz + 132 -0.915728 7 Li px 150 -0.913322 8 H s - Vector 43 Occ=0.000000D+00 E= 8.524102D-03 - MO Center= -9.2D-01, -1.1D+00, -8.7D-01, r^2= 5.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.357038D-03 + MO Center= 2.7D-01, 4.5D-01, 2.7D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.886966 1 Li s 102 -9.071789 6 Li s - 10 3.658508 1 Li s 98 2.734621 6 Li s - 53 -2.038868 4 H s 33 -2.006652 2 H s - 103 1.595962 6 Li px 105 1.587883 6 Li pz - 131 -1.494481 7 Li s 72 -1.456805 5 Li pz + 102 19.962119 6 Li s 14 -16.989505 1 Li s + 103 -3.605978 6 Li px 105 -3.564200 6 Li pz + 10 -2.940852 1 Li s 98 -2.310586 6 Li s + 33 2.158299 2 H s 53 2.111363 4 H s + 127 -1.847191 7 Li s 69 -1.822435 5 Li s - Vector 44 Occ=0.000000D+00 E= 1.247830D-02 - MO Center= -7.1D-01, -1.8D+00, -7.2D-01, r^2= 4.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.144418D-02 + MO Center= -3.1D-01, -5.0D-01, -2.6D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.664381 5 Li s 131 -1.635070 7 Li s - 129 1.398515 7 Li py 71 -1.377140 5 Li py - 17 1.117396 1 Li pz 15 -0.944444 1 Li px - 67 0.921160 5 Li py 125 -0.924932 7 Li py - 75 0.824183 5 Li py 133 -0.792852 7 Li py + 102 17.726636 6 Li s 14 -14.442863 1 Li s + 98 3.882670 6 Li s 17 -3.244665 1 Li pz + 103 -3.220004 6 Li px 105 -3.081789 6 Li pz + 15 -2.878574 1 Li px 69 -2.846873 5 Li s + 127 -2.732643 7 Li s 72 -2.402664 5 Li pz - Vector 45 Occ=0.000000D+00 E= 1.305155D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 + Vector 45 Occ=0.000000D+00 E= 1.276776D-02 + MO Center= -7.8D-01, -1.1D+00, -7.8D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.323361 5 Li s 131 -16.222559 7 Li s - 17 12.656021 1 Li pz 15 -12.516256 1 Li px - 74 -3.681415 5 Li px 134 3.664895 7 Li pz - 105 -3.284895 6 Li pz 103 3.179727 6 Li px - 127 -3.178938 7 Li s 69 3.130753 5 Li s + 131 -2.072461 7 Li s 73 1.987595 5 Li s + 15 -1.695165 1 Li px 17 1.634127 1 Li pz + 129 -1.455491 7 Li py 71 1.446263 5 Li py + 75 -0.985475 5 Li py 133 0.987444 7 Li py + 67 -0.953082 5 Li py 125 0.956466 7 Li py - Vector 46 Occ=0.000000D+00 E= 1.576655D-02 - MO Center= 2.6D-01, -2.1D-01, 2.8D-01, r^2= 4.9D+01 + Vector 46 Occ=0.000000D+00 E= 1.368208D-02 + MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.399332 1 Li s 102 -16.755887 6 Li s - 131 -11.436111 7 Li s 73 -11.071789 5 Li s - 17 4.172325 1 Li pz 15 4.031717 1 Li px - 98 -3.774514 6 Li s 103 3.438206 6 Li px - 69 3.356676 5 Li s 105 3.365700 6 Li pz + 73 16.447082 5 Li s 131 -16.349526 7 Li s + 17 12.668777 1 Li pz 15 -12.516929 1 Li px + 74 -3.835388 5 Li px 134 3.822958 7 Li pz + 105 -3.249775 6 Li pz 127 -3.227534 7 Li s + 69 3.153986 5 Li s 103 3.154722 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.858905D-02 - MO Center= 1.5D-01, 1.1D+00, 1.4D-01, r^2= 5.2D+01 + Vector 47 Occ=0.000000D+00 E= 1.821617D-02 + MO Center= 4.1D-01, -1.1D+00, 4.0D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.560397 6 Li s 73 -20.455888 5 Li s - 131 -19.843351 7 Li s 14 10.918799 1 Li s - 103 -4.530404 6 Li px 105 -4.491501 6 Li pz - 76 -4.310560 5 Li pz 132 -4.170184 7 Li px - 74 2.999339 5 Li px 134 2.980072 7 Li pz + 14 35.811341 1 Li s 131 -22.976895 7 Li s + 73 -22.848444 5 Li s 102 10.423323 6 Li s + 76 -5.227589 5 Li pz 132 -5.177973 7 Li px + 134 3.442823 7 Li pz 74 3.334387 5 Li px + 10 -3.079422 1 Li s 17 2.301327 1 Li pz - Vector 48 Occ=0.000000D+00 E= 2.182154D-02 - MO Center= -7.7D-01, -1.5D+00, -7.7D-01, r^2= 4.1D+01 + Vector 48 Occ=0.000000D+00 E= 2.181203D-02 + MO Center= -5.9D-01, -1.1D+00, -6.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.122998 6 Li s 14 -31.414224 1 Li s - 98 -9.186598 6 Li s 10 6.175480 1 Li s - 103 -5.847236 6 Li px 105 -5.748234 6 Li pz - 15 -5.013457 1 Li px 17 -4.855964 1 Li pz - 131 -3.727480 7 Li s 73 -3.588428 5 Li s + 102 42.923161 6 Li s 14 -33.664079 1 Li s + 98 -8.382686 6 Li s 103 -7.132127 6 Li px + 105 -7.038675 6 Li pz 15 -5.848588 1 Li px + 17 -5.756000 1 Li pz 10 5.573756 1 Li s + 73 -4.853900 5 Li s 131 -4.821779 7 Li s - Vector 49 Occ=0.000000D+00 E= 2.709986D-02 - MO Center= 2.0D-01, -1.3D+00, 1.4D-01, r^2= 3.7D+01 + Vector 49 Occ=0.000000D+00 E= 2.583283D-02 + MO Center= 1.3D-01, -2.0D+00, 1.1D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.921401 6 Li s 73 -7.536442 5 Li s - 131 -7.271117 7 Li s 105 -2.302846 6 Li pz - 103 -2.254965 6 Li px 104 -2.024128 6 Li py - 76 -1.955219 5 Li pz 132 -1.873130 7 Li px - 14 -1.456865 1 Li s 99 -1.437849 6 Li px + 102 14.592999 6 Li s 131 -5.221464 7 Li s + 73 -4.858284 5 Li s 14 -4.318452 1 Li s + 103 -2.224110 6 Li px 105 -2.152500 6 Li pz + 100 1.738508 6 Li py 98 -1.665715 6 Li s + 104 -1.529894 6 Li py 132 -1.390855 7 Li px - Vector 50 Occ=0.000000D+00 E= 2.951737D-02 - MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 4.0D+01 + Vector 50 Occ=0.000000D+00 E= 3.009834D-02 + MO Center= -5.0D-01, -1.5D+00, -5.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.019533 7 Li s 73 25.834827 5 Li s - 17 9.667576 1 Li pz 15 -9.544592 1 Li px - 69 -5.157599 5 Li s 127 5.119154 7 Li s - 76 4.155292 5 Li pz 132 -4.144472 7 Li px - 134 3.230548 7 Li pz 74 -3.133519 5 Li px + 73 29.083347 5 Li s 131 -28.849104 7 Li s + 17 11.119169 1 Li pz 15 -10.936180 1 Li px + 69 -5.669440 5 Li s 127 5.652167 7 Li s + 76 4.546566 5 Li pz 132 -4.439196 7 Li px + 134 3.739930 7 Li pz 74 -3.697763 5 Li px - Vector 51 Occ=0.000000D+00 E= 3.160516D-02 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 + Vector 51 Occ=0.000000D+00 E= 3.187952D-02 + MO Center= -9.3D-01, -1.6D+00, -9.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.528230 5 Li s 131 -45.398158 7 Li s - 17 22.324466 1 Li pz 15 -21.916226 1 Li px - 134 8.640880 7 Li pz 74 -8.582286 5 Li px - 69 -7.793343 5 Li s 127 7.821592 7 Li s - 13 -6.476111 1 Li pz 11 6.371020 1 Li px + 73 45.113479 5 Li s 131 -44.988580 7 Li s + 17 22.408686 1 Li pz 15 -22.040087 1 Li px + 134 8.843730 7 Li pz 74 -8.788989 5 Li px + 69 -7.434511 5 Li s 127 7.417420 7 Li s + 13 -6.368062 1 Li pz 11 6.268019 1 Li px - Vector 52 Occ=0.000000D+00 E= 4.112667D-02 - MO Center= -6.5D-01, -1.7D+00, -6.5D-01, r^2= 2.6D+01 + Vector 52 Occ=0.000000D+00 E= 4.078823D-02 + MO Center= -6.9D-01, -1.4D+00, -6.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.364988 1 Li py 16 -2.083712 1 Li py - 14 1.417907 1 Li s 8 -1.268064 1 Li py - 75 0.891536 5 Li py 133 0.894100 7 Li py - 100 -0.862894 6 Li py 71 -0.834187 5 Li py - 129 -0.834651 7 Li py 131 -0.793274 7 Li s + 102 3.888673 6 Li s 12 -2.502877 1 Li py + 16 2.204583 1 Li py 73 -1.464911 5 Li s + 131 -1.467283 7 Li s 8 1.300119 1 Li py + 75 -1.004569 5 Li py 133 -1.003540 7 Li py + 100 0.963105 6 Li py 14 -0.897607 1 Li s - Vector 53 Occ=0.000000D+00 E= 4.419430D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 4.447214D-02 + MO Center= -1.7D+00, -1.8D+00, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.879149 1 Li s 73 -14.030910 5 Li s - 131 -14.005698 7 Li s 10 -5.061602 1 Li s - 98 -5.069111 6 Li s 53 3.547753 4 H s - 134 3.532526 7 Li pz 33 3.493229 2 H s - 74 3.500237 5 Li px 127 2.650200 7 Li s + 14 27.703851 1 Li s 73 -15.424261 5 Li s + 131 -15.279309 7 Li s 10 -5.078604 1 Li s + 98 -5.036127 6 Li s 33 3.763177 2 H s + 53 3.758545 4 H s 74 3.737774 5 Li px + 134 3.749774 7 Li pz 102 3.592844 6 Li s - Vector 54 Occ=0.000000D+00 E= 5.332585D-02 - MO Center= -1.4D-01, -1.6D+00, -2.7D-01, r^2= 1.4D+01 + Vector 54 Occ=0.000000D+00 E= 5.339381D-02 + MO Center= -2.3D-01, -1.5D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.608340 4 H s 131 3.335211 7 Li s - 73 -2.017290 5 Li s 69 -1.799403 5 Li s - 17 -1.513095 1 Li pz 15 1.453476 1 Li px - 33 -1.199090 2 H s 14 -1.166424 1 Li s - 98 -1.121050 6 Li s 10 0.888714 1 Li s + 33 1.899345 2 H s 14 -1.629231 1 Li s + 98 -1.218121 6 Li s 127 -1.087884 7 Li s + 73 1.068845 5 Li s 10 1.043026 1 Li s + 53 0.830689 4 H s 87 0.794049 5 Li dyz + 142 -0.794661 7 Li dxy 116 -0.599082 6 Li dyz - Vector 55 Occ=0.000000D+00 E= 5.682481D-02 - MO Center= -6.8D-02, -1.1D+00, 5.1D-02, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 5.644739D-02 + MO Center= -2.3D-02, -1.3D+00, -6.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.984526 6 Li s 33 9.322632 2 H s - 53 8.622459 4 H s 10 8.372696 1 Li s - 14 -8.115439 1 Li s 73 5.941204 5 Li s - 131 5.272406 7 Li s 127 -4.834317 7 Li s - 69 -4.443197 5 Li s 102 -2.804959 6 Li s + 14 10.706730 1 Li s 98 9.197932 6 Li s + 53 -8.771293 4 H s 33 -8.676228 2 H s + 10 -8.143048 1 Li s 69 5.001256 5 Li s + 127 4.949341 7 Li s 131 -4.485183 7 Li s + 73 -4.419977 5 Li s 99 -2.489601 6 Li px - Vector 56 Occ=0.000000D+00 E= 6.020689D-02 - MO Center= -4.0D-01, -1.3D+00, -4.0D-01, r^2= 3.3D+01 + Vector 56 Occ=0.000000D+00 E= 6.045897D-02 + MO Center= -3.2D-01, -1.4D+00, -3.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -11.330245 4 H s 33 11.210586 2 H s - 73 11.215014 5 Li s 131 -11.221225 7 Li s - 17 6.889165 1 Li pz 15 -6.771475 1 Li px - 69 6.297279 5 Li s 127 -6.296969 7 Li s - 72 2.450957 5 Li pz 128 -2.430933 7 Li px + 73 12.085658 5 Li s 131 -12.057728 7 Li s + 33 11.517059 2 H s 53 -11.501083 4 H s + 17 7.297352 1 Li pz 15 -7.189476 1 Li px + 69 6.416154 5 Li s 127 -6.386709 7 Li s + 72 2.509679 5 Li pz 128 -2.475925 7 Li px - Vector 57 Occ=0.000000D+00 E= 7.072500D-02 - MO Center= -3.9D-01, 8.2D-02, -4.0D-01, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 7.308868D-02 + MO Center= -7.3D-01, -1.5D+00, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 6.412466 4 H s 33 6.251587 2 H s - 10 -4.052117 1 Li s 14 2.787893 1 Li s - 69 -2.187397 5 Li s 127 -2.093426 7 Li s - 150 -2.031563 8 H s 43 2.002127 3 H s - 11 -1.816872 1 Li px 13 -1.803396 1 Li pz + 53 10.010512 4 H s 33 9.927358 2 H s + 102 6.838419 6 Li s 10 -4.707222 1 Li s + 69 -3.380204 5 Li s 127 -3.319309 7 Li s + 73 -3.161125 5 Li s 131 -3.087568 7 Li s + 98 -2.804150 6 Li s 11 -2.216870 1 Li px - Vector 58 Occ=0.000000D+00 E= 7.636158D-02 - MO Center= 1.7D-01, 4.8D-01, 2.0D-01, r^2= 2.6D+01 + Vector 58 Occ=0.000000D+00 E= 7.819630D-02 + MO Center= 1.4D-01, 1.2D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.140863 6 Li s 53 8.111493 4 H s - 33 7.696727 2 H s 98 -3.842310 6 Li s - 73 -3.709628 5 Li s 131 -3.612579 7 Li s - 69 -2.765954 5 Li s 127 -2.498208 7 Li s - 43 -2.460862 3 H s 10 -2.309209 1 Li s + 102 5.543514 6 Li s 14 -3.141664 1 Li s + 150 -2.587331 8 H s 43 2.324729 3 H s + 33 -2.238330 2 H s 98 2.160795 6 Li s + 149 1.814368 8 H s 42 -1.737414 3 H s + 53 -1.622603 4 H s 73 -1.245864 5 Li s - Vector 59 Occ=0.000000D+00 E= 8.419108D-02 - MO Center= -5.2D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 8.434738D-02 + MO Center= -5.1D-01, -1.4D+00, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.027746 2 H s 53 -6.873931 4 H s - 131 -5.667883 7 Li s 73 5.541677 5 Li s - 17 2.784238 1 Li pz 15 -2.747409 1 Li px - 68 1.526703 5 Li pz 65 1.502397 5 Li s - 124 -1.503692 7 Li px 123 -1.494773 7 Li s + 53 -6.958700 4 H s 33 6.872154 2 H s + 131 -5.718187 7 Li s 73 5.603891 5 Li s + 15 -2.801279 1 Li px 17 2.767457 1 Li pz + 68 1.544209 5 Li pz 124 -1.516248 7 Li px + 65 1.502014 5 Li s 123 -1.484093 7 Li s - Vector 60 Occ=0.000000D+00 E= 9.189863D-02 - MO Center= -3.3D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 + Vector 60 Occ=0.000000D+00 E= 9.198026D-02 + MO Center= -2.8D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.190443 7 Li s 69 10.092928 5 Li s - 33 7.572859 2 H s 53 -7.314823 4 H s - 13 6.251757 1 Li pz 11 -6.147458 1 Li px - 131 5.383925 7 Li s 73 -5.295364 5 Li s - 130 3.019599 7 Li pz 70 -2.970866 5 Li px + 69 10.214295 5 Li s 127 -10.144532 7 Li s + 53 -7.496563 4 H s 33 7.397293 2 H s + 11 -6.223581 1 Li px 13 6.227277 1 Li pz + 73 -5.568416 5 Li s 131 5.345606 7 Li s + 70 -3.027516 5 Li px 130 3.038184 7 Li pz - Vector 61 Occ=0.000000D+00 E= 9.547861D-02 - MO Center= 7.4D-02, 5.8D-01, 7.1D-02, r^2= 2.1D+01 + Vector 61 Occ=0.000000D+00 E= 9.537987D-02 + MO Center= 2.3D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.363895 6 Li s 150 -2.632147 8 H s - 43 2.239638 3 H s 98 2.210545 6 Li s - 53 -1.836150 4 H s 73 -1.756768 5 Li s - 149 1.574143 8 H s 10 -1.411820 1 Li s - 42 -1.397421 3 H s 69 1.275714 5 Li s + 102 8.602537 6 Li s 14 -6.563366 1 Li s + 150 -3.479975 8 H s 43 3.392177 3 H s + 149 1.939902 8 H s 42 -1.927885 3 H s + 98 1.912316 6 Li s 10 -1.642997 1 Li s + 103 -1.249191 6 Li px 105 -1.202774 6 Li pz - Vector 62 Occ=0.000000D+00 E= 1.007495D-01 - MO Center= -7.3D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 1.007080D-01 + MO Center= -7.4D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.779418 5 Li dxy 145 -0.776674 7 Li dyz - 28 0.380440 1 Li dyz 25 -0.371094 1 Li dxy - 86 0.304802 5 Li dyy 127 -0.300693 7 Li s - 144 -0.298171 7 Li dyy 143 0.294559 7 Li dxz - 85 -0.287738 5 Li dxz 116 -0.278003 6 Li dyz + 84 0.954912 5 Li dxy 145 -0.955748 7 Li dyz + 28 0.409448 1 Li dyz 25 -0.400424 1 Li dxy + 116 -0.299938 6 Li dyz 113 0.291966 6 Li dxy + 142 -0.228424 7 Li dxy 87 0.214083 5 Li dyz + 127 0.125978 7 Li s 33 -0.116326 2 H s - Vector 63 Occ=0.000000D+00 E= 1.261027D-01 - MO Center= 1.9D-02, -1.2D+00, 8.2D-02, r^2= 1.6D+01 + Vector 63 Occ=0.000000D+00 E= 1.252116D-01 + MO Center= 1.1D-01, -1.4D+00, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.932645 2 H s 53 -3.889736 4 H s - 10 3.631049 1 Li s 94 1.975856 6 Li s - 102 1.760493 6 Li s 14 -1.484659 1 Li s - 95 -1.466386 6 Li px 97 -1.428061 6 Li pz - 124 1.209657 7 Li px 68 1.198234 5 Li pz + 33 -3.928065 2 H s 53 -3.920302 4 H s + 10 3.862365 1 Li s 14 -2.030072 1 Li s + 94 1.951930 6 Li s 95 -1.557237 6 Li px + 97 -1.530415 6 Li pz 68 1.236747 5 Li pz + 124 1.228580 7 Li px 11 0.964624 1 Li px - Vector 64 Occ=0.000000D+00 E= 1.338316D-01 - MO Center= -4.3D-01, -1.5D+00, -5.7D-01, r^2= 1.7D+01 + Vector 64 Occ=0.000000D+00 E= 1.336705D-01 + MO Center= -4.9D-01, -1.5D+00, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.368277 4 H s 33 4.204521 2 H s - 11 2.611969 1 Li px 13 -2.623196 1 Li pz - 69 -2.220210 5 Li s 127 2.194941 7 Li s - 70 1.098795 5 Li px 130 -1.087193 7 Li pz - 65 1.020455 5 Li s 123 -0.984636 7 Li s + 53 -4.321400 4 H s 33 4.247008 2 H s + 13 -2.662034 1 Li pz 11 2.632200 1 Li px + 69 -2.245017 5 Li s 127 2.247604 7 Li s + 130 -1.129001 7 Li pz 70 1.121417 5 Li px + 65 1.012771 5 Li s 123 -0.999963 7 Li s - Vector 65 Occ=0.000000D+00 E= 1.400821D-01 - MO Center= -8.0D-01, -1.7D+00, -7.3D-01, r^2= 1.7D+01 + Vector 65 Occ=0.000000D+00 E= 1.403792D-01 + MO Center= -7.5D-01, -1.5D+00, -7.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.901144 4 H s 33 3.873536 2 H s - 10 -2.253535 1 Li s 14 1.417210 1 Li s - 98 -1.100401 6 Li s 94 -1.015734 6 Li s - 11 -0.927073 1 Li px 127 -0.864959 7 Li s - 13 -0.849119 1 Li pz 84 -0.795027 5 Li dxy + 33 3.837658 2 H s 53 3.803142 4 H s + 10 -2.205047 1 Li s 94 -1.025184 6 Li s + 98 -1.008606 6 Li s 13 -0.966117 1 Li pz + 11 -0.946291 1 Li px 102 -0.865290 6 Li s + 69 -0.819902 5 Li s 127 -0.783711 7 Li s - Vector 66 Occ=0.000000D+00 E= 1.440067D-01 - MO Center= -7.8D-01, -1.6D+00, -7.6D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 1.433609D-01 + MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.986589 6 Li s 73 -1.474996 5 Li s - 131 -1.407735 7 Li s 14 -0.972863 1 Li s - 53 -0.850104 4 H s 33 -0.799868 2 H s - 84 -0.751325 5 Li dxy 145 -0.749740 7 Li dyz - 98 0.693154 6 Li s 103 -0.619211 6 Li px + 102 2.830495 6 Li s 73 -1.261411 5 Li s + 131 -1.228792 7 Li s 84 -1.033551 5 Li dxy + 145 -1.026371 7 Li dyz 103 -0.481125 6 Li px + 105 -0.474446 6 Li pz 142 -0.452419 7 Li dxy + 25 0.449969 1 Li dxy 28 0.441362 1 Li dyz - Vector 67 Occ=0.000000D+00 E= 1.672404D-01 - MO Center= -4.7D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 + Vector 67 Occ=0.000000D+00 E= 1.668648D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.593270 6 Li s 73 -0.965568 5 Li s - 131 -0.920314 7 Li s 87 -0.904574 5 Li dyz - 142 -0.901846 7 Li dxy 145 0.767095 7 Li dyz - 84 0.755749 5 Li dxy 14 -0.579588 1 Li s - 43 -0.438238 3 H s 113 -0.427167 6 Li dxy + 102 1.979186 6 Li s 73 -1.220236 5 Li s + 131 -1.213529 7 Li s 87 -0.982516 5 Li dyz + 142 -0.970804 7 Li dxy 145 0.790877 7 Li dyz + 84 0.775261 5 Li dxy 14 0.610534 1 Li s + 113 -0.524904 6 Li dxy 116 -0.514368 6 Li dyz - Vector 68 Occ=0.000000D+00 E= 1.834538D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 1.828488D-01 + MO Center= 3.3D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -1.079433 6 Li dyz 113 1.053269 6 Li dxy - 87 -0.683810 5 Li dyz 142 0.670934 7 Li dxy - 117 0.305938 6 Li dzz 112 -0.294273 6 Li dxx - 86 -0.275030 5 Li dyy 144 0.273756 7 Li dyy - 85 0.271639 5 Li dxz 143 -0.265650 7 Li dxz + 116 -1.149831 6 Li dyz 113 1.127912 6 Li dxy + 87 -0.837900 5 Li dyz 142 0.837467 7 Li dxy + 84 -0.278748 5 Li dxy 145 0.266860 7 Li dyz + 28 0.244807 1 Li dyz 25 -0.238811 1 Li dxy + 71 -0.153084 5 Li py 129 0.152111 7 Li py - Vector 69 Occ=0.000000D+00 E= 1.983603D-01 - MO Center= -2.6D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 1.981592D-01 + MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.372710 6 Li s 33 -2.305714 2 H s - 53 -2.282656 4 H s 69 -1.545376 5 Li s - 102 -1.518060 6 Li s 127 -1.519179 7 Li s - 99 -1.344894 6 Li px 101 -1.321581 6 Li pz - 14 1.227958 1 Li s 85 1.145879 5 Li dxz + 98 4.858528 6 Li s 33 -3.006994 2 H s + 53 -3.010372 4 H s 14 1.964666 1 Li s + 102 -1.720525 6 Li s 99 -1.483583 6 Li px + 101 -1.460156 6 Li pz 127 -1.378772 7 Li s + 69 -1.367011 5 Li s 85 1.118818 5 Li dxz - Vector 70 Occ=0.000000D+00 E= 2.141967D-01 - MO Center= -2.3D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 + Vector 70 Occ=0.000000D+00 E= 2.137094D-01 + MO Center= -3.8D-02, -1.3D+00, -4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 12.472221 4 H s 33 12.171507 2 H s - 98 -9.322882 6 Li s 14 -5.589122 1 Li s - 94 -3.960500 6 Li s 69 -3.453349 5 Li s - 127 -3.354065 7 Li s 6 -2.855637 1 Li s - 65 -2.628190 5 Li s 123 -2.555651 7 Li s + 33 12.268993 2 H s 53 12.253822 4 H s + 98 -9.786866 6 Li s 94 -4.239395 6 Li s + 14 -3.818642 1 Li s 102 3.630705 6 Li s + 69 -3.269122 5 Li s 127 -3.264714 7 Li s + 6 -2.752793 1 Li s 65 -2.623077 5 Li s - Vector 71 Occ=0.000000D+00 E= 2.244492D-01 - MO Center= 3.1D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.221113D-01 + MO Center= 2.2D-01, -1.3D+00, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.941684 6 Li s 14 -4.432668 1 Li s - 53 -3.416303 4 H s 33 -3.200595 2 H s - 73 2.190184 5 Li s 131 2.117158 7 Li s - 52 -1.668915 4 H s 32 -1.546262 2 H s - 99 -1.291546 6 Li px 94 1.283390 6 Li s + 14 5.074031 1 Li s 98 -3.031558 6 Li s + 131 -2.150782 7 Li s 73 -2.137256 5 Li s + 69 1.797620 5 Li s 127 1.800895 7 Li s + 115 1.275416 6 Li dyy 52 1.159739 4 H s + 32 1.152758 2 H s 10 -1.130699 1 Li s - Vector 72 Occ=0.000000D+00 E= 2.346332D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 + Vector 72 Occ=0.000000D+00 E= 2.347667D-01 + MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.271858 7 Li s 73 6.230864 5 Li s - 17 4.589977 1 Li pz 15 -4.512217 1 Li px - 69 2.846583 5 Li s 127 -2.850155 7 Li s - 33 2.423292 2 H s 53 -2.248951 4 H s - 32 1.589149 2 H s 52 -1.518745 4 H s + 73 6.310375 5 Li s 131 -6.280016 7 Li s + 17 4.624612 1 Li pz 15 -4.549862 1 Li px + 69 2.873517 5 Li s 127 -2.876045 7 Li s + 33 2.370923 2 H s 53 -2.358209 4 H s + 32 1.566319 2 H s 52 -1.563534 4 H s - Vector 73 Occ=0.000000D+00 E= 2.457533D-01 - MO Center= -9.2D-01, -1.7D+00, -9.5D-01, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.461200D-01 + MO Center= -9.5D-01, -1.5D+00, -9.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.713733 2 H s 53 -6.579476 4 H s - 73 -5.125363 5 Li s 131 5.095915 7 Li s - 69 2.775229 5 Li s 127 -2.783184 7 Li s - 17 -2.051130 1 Li pz 15 2.005915 1 Li px - 52 -1.989060 4 H s 32 1.955270 2 H s + 33 6.591035 2 H s 53 -6.620729 4 H s + 73 -5.217664 5 Li s 131 5.198724 7 Li s + 69 2.760102 5 Li s 127 -2.744055 7 Li s + 17 -2.103993 1 Li pz 15 2.073951 1 Li px + 32 1.939601 2 H s 52 -1.930660 4 H s - Vector 74 Occ=0.000000D+00 E= 2.540721D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 + Vector 74 Occ=0.000000D+00 E= 2.519178D-01 + MO Center= -2.3D-01, -1.3D+00, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.547563 6 Li s 14 -1.239074 1 Li s - 113 -1.101519 6 Li dxy 116 -1.076400 6 Li dyz - 25 -1.066061 1 Li dxy 28 -1.057215 1 Li dyz - 26 0.816697 1 Li dxz 27 -0.801661 1 Li dyy - 98 0.770946 6 Li s 115 -0.755342 6 Li dyy + 102 2.118141 6 Li s 25 -1.543764 1 Li dxy + 28 -1.517510 1 Li dyz 113 -1.398466 6 Li dxy + 116 -1.382609 6 Li dyz 73 -0.946253 5 Li s + 131 -0.808205 7 Li s 8 -0.721418 1 Li py + 96 0.637712 6 Li py 105 -0.364074 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.764534D-01 - MO Center= -7.3D-02, -1.2D+00, -1.3D-01, r^2= 2.0D+01 + Vector 75 Occ=0.000000D+00 E= 2.753936D-01 + MO Center= 1.2D-01, -1.3D+00, 7.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.877963 1 Li s 53 -5.302160 4 H s - 94 5.313380 6 Li s 52 -5.111828 4 H s - 33 -4.832823 2 H s 32 -4.762372 2 H s - 97 -3.384524 6 Li pz 102 -3.384662 6 Li s - 68 3.282470 5 Li pz 95 -3.259397 6 Li px + 14 6.944929 1 Li s 94 5.392859 6 Li s + 52 -4.744480 4 H s 32 -4.593830 2 H s + 53 -4.502007 4 H s 33 -4.277178 2 H s + 102 -4.137930 6 Li s 97 -3.671323 6 Li pz + 95 -3.646242 6 Li px 68 3.096217 5 Li pz - Vector 76 Occ=0.000000D+00 E= 2.780106D-01 - MO Center= -9.8D-01, -1.8D+00, -9.5D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 2.784477D-01 + MO Center= -1.0D+00, -1.5D+00, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.741965 2 H s 53 -2.447142 4 H s - 32 1.809931 2 H s 52 -1.583510 4 H s - 28 1.194582 1 Li dyz 25 -1.153736 1 Li dxy - 95 1.039780 6 Li px 127 -0.973162 7 Li s - 145 0.940372 7 Li dyz 84 -0.914194 5 Li dxy + 28 -1.583603 1 Li dyz 25 1.558882 1 Li dxy + 145 -1.064621 7 Li dyz 84 1.056086 5 Li dxy + 87 -0.712247 5 Li dyz 142 0.687878 7 Li dxy + 53 0.364257 4 H s 33 -0.244277 2 H s + 52 0.239933 4 H s 63 -0.195957 5 Li py - Vector 77 Occ=0.000000D+00 E= 2.809327D-01 - MO Center= -8.4D-01, -1.7D+00, -8.0D-01, r^2= 1.5D+01 + Vector 77 Occ=0.000000D+00 E= 2.807621D-01 + MO Center= -8.1D-01, -1.5D+00, -7.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.918715 2 H s 53 -8.781074 4 H s - 32 5.710679 2 H s 52 -5.566387 4 H s - 95 3.275577 6 Li px 127 -3.253590 7 Li s - 97 -3.178154 6 Li pz 69 3.145507 5 Li s - 124 -3.041530 7 Li px 68 2.929300 5 Li pz + 33 9.305228 2 H s 53 -9.191931 4 H s + 32 5.953558 2 H s 52 -5.842995 4 H s + 95 3.385662 6 Li px 127 -3.382268 7 Li s + 97 -3.360330 6 Li pz 69 3.328521 5 Li s + 124 -3.230316 7 Li px 68 3.161070 5 Li pz - Vector 78 Occ=0.000000D+00 E= 2.998858D-01 - MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 1.6D+01 + Vector 78 Occ=0.000000D+00 E= 2.975885D-01 + MO Center= -4.6D-01, -1.3D+00, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.728379 1 Li s 102 -11.663038 6 Li s - 10 -5.637045 1 Li s 6 -4.804599 1 Li s - 7 -3.766443 1 Li px 9 -3.722036 1 Li pz - 94 2.976490 6 Li s 95 -2.979130 6 Li px - 97 -2.928292 6 Li pz 98 2.821982 6 Li s + 14 15.696418 1 Li s 102 -11.521996 6 Li s + 10 -5.623791 1 Li s 6 -4.843770 1 Li s + 7 -3.943481 1 Li px 9 -3.868187 1 Li pz + 53 3.439391 4 H s 33 3.352373 2 H s + 114 2.873402 6 Li dxz 95 -2.831628 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.125346D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 + Vector 79 Occ=0.000000D+00 E= 3.124790D-01 + MO Center= -6.1D-01, -1.5D+00, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.849453 2 H s 53 -6.789892 4 H s - 127 -6.077290 7 Li s 69 6.028931 5 Li s - 131 5.340681 7 Li s 73 -5.306052 5 Li s - 123 -3.658343 7 Li s 65 3.608693 5 Li s - 32 3.412763 2 H s 52 -3.362371 4 H s + 33 6.820305 2 H s 53 -6.788361 4 H s + 69 6.056918 5 Li s 127 -6.062374 7 Li s + 73 -5.269768 5 Li s 131 5.263098 7 Li s + 65 3.632133 5 Li s 123 -3.645786 7 Li s + 32 3.379384 2 H s 52 -3.362905 4 H s - Vector 80 Occ=0.000000D+00 E= 3.315254D-01 - MO Center= -3.6D-01, -7.7D-01, -3.5D-01, r^2= 2.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.294146D-01 + MO Center= -4.2D-01, -5.6D-01, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.708548 1 Li s 73 -6.406570 5 Li s - 131 -6.406545 7 Li s 10 -2.694325 1 Li s - 65 2.495023 5 Li s 123 2.495019 7 Li s - 26 2.006312 1 Li dxz 69 1.847377 5 Li s - 127 1.837820 7 Li s 102 1.692228 6 Li s + 14 11.266740 1 Li s 73 -6.561613 5 Li s + 131 -6.500613 7 Li s 10 -2.881665 1 Li s + 65 2.574293 5 Li s 123 2.542913 7 Li s + 26 1.944550 1 Li dxz 69 1.931930 5 Li s + 127 1.896903 7 Li s 68 1.597341 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.616876D-01 - MO Center= -1.6D-01, -6.9D-02, -2.5D-01, r^2= 2.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.582459D-01 + MO Center= 1.9D-01, 1.0D+00, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.988759 6 Li s 14 -6.142072 1 Li s - 53 5.577917 4 H s 33 4.806161 2 H s - 98 -3.117973 6 Li s 73 -2.498358 5 Li s - 69 -1.941074 5 Li s 127 -1.890633 7 Li s - 105 -1.768355 6 Li pz 103 -1.726449 6 Li px + 102 10.248572 6 Li s 131 -4.735013 7 Li s + 73 -4.072707 5 Li s 33 3.083323 2 H s + 53 2.774864 4 H s 98 -2.712583 6 Li s + 103 -1.769380 6 Li px 105 -1.700552 6 Li pz + 94 -1.606616 6 Li s 95 1.361914 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.621102D-01 - MO Center= -2.2D-01, -2.5D-01, -2.3D-01, r^2= 2.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.620568D-01 + MO Center= -3.6D-01, -1.4D+00, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.442932 6 Li s 131 -3.364074 7 Li s - 73 -2.805186 5 Li s 33 1.202516 2 H s - 103 -1.195377 6 Li px 98 -1.188372 6 Li s - 105 -1.138888 6 Li pz 94 -0.939025 6 Li s - 14 -0.876827 1 Li s 42 0.849739 3 H s + 14 6.391892 1 Li s 33 -4.713264 2 H s + 53 -4.568730 4 H s 73 -2.501333 5 Li s + 131 -2.297540 7 Li s 6 -2.255942 1 Li s + 127 2.261058 7 Li s 69 2.239014 5 Li s + 98 2.033709 6 Li s 10 -1.931305 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.631225D-01 - MO Center= 2.3D-01, 9.2D-01, 2.0D-01, r^2= 2.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.641251D-01 + MO Center= 1.1D-02, -3.4D-01, -2.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.668434 6 Li s 73 -7.388445 5 Li s - 131 -3.932801 7 Li s 14 2.252230 1 Li s - 33 -2.216829 2 H s 10 -2.066334 1 Li s - 94 -1.647018 6 Li s 6 -1.588300 1 Li s - 105 -1.490990 6 Li pz 76 -1.451849 5 Li pz + 73 11.059505 5 Li s 102 -6.117281 6 Li s + 53 -5.638714 4 H s 131 -5.416817 7 Li s + 17 3.970989 1 Li pz 33 3.923143 2 H s + 15 -3.397963 1 Li px 97 -2.161884 6 Li pz + 52 -1.993923 4 H s 32 1.979225 2 H s - Vector 84 Occ=0.000000D+00 E= 3.639831D-01 - MO Center= -3.2D-01, -1.3D+00, -2.8D-01, r^2= 2.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.642028D-01 + MO Center= -3.6D-01, -8.5D-01, -6.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 13.765603 7 Li s 73 -12.316777 5 Li s - 33 -7.740478 2 H s 53 7.593216 4 H s - 15 5.878279 1 Li px 17 -5.789729 1 Li pz - 52 3.220026 4 H s 32 -3.142837 2 H s - 95 -2.615488 6 Li px 97 2.452394 6 Li pz + 131 12.576750 7 Li s 73 -8.415240 5 Li s + 33 -6.673202 2 H s 53 5.584027 4 H s + 15 4.846211 1 Li px 17 -4.558237 1 Li pz + 102 -4.451612 6 Li s 32 -2.551385 2 H s + 52 2.538211 4 H s 95 -2.411548 6 Li px - Vector 85 Occ=0.000000D+00 E= 3.715542D-01 - MO Center= -6.9D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 + Vector 85 Occ=0.000000D+00 E= 3.715865D-01 + MO Center= -6.3D-01, -1.4D+00, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.584508 1 Li s 10 2.443998 1 Li s - 94 -2.398043 6 Li s 102 -2.225747 6 Li s - 98 -2.016713 6 Li s 33 1.337730 2 H s - 6 1.202977 1 Li s 53 1.159200 4 H s - 127 -1.088914 7 Li s 69 -1.083406 5 Li s + 14 3.645203 1 Li s 94 -2.538675 6 Li s + 10 2.348440 1 Li s 98 -2.257426 6 Li s + 53 1.495482 4 H s 33 1.416728 2 H s + 73 -1.220272 5 Li s 6 1.173975 1 Li s + 131 -1.167053 7 Li s 69 -1.138726 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.732764D-01 - MO Center= -7.9D-01, -1.6D+00, -7.6D-01, r^2= 1.7D+01 + Vector 86 Occ=0.000000D+00 E= 3.731440D-01 + MO Center= -7.5D-01, -1.5D+00, -7.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.159687 5 Li py 125 -1.162809 7 Li py - 63 -0.827231 5 Li py 121 0.830787 7 Li py - 71 -0.708064 5 Li py 129 0.710129 7 Li py - 28 0.537695 1 Li dyz 25 -0.526891 1 Li dxy - 124 0.327894 7 Li px 66 -0.322225 5 Li px + 67 1.242760 5 Li py 125 -1.234357 7 Li py + 63 -0.887129 5 Li py 121 0.880855 7 Li py + 71 -0.757309 5 Li py 129 0.752202 7 Li py + 28 0.573772 1 Li dyz 25 -0.566965 1 Li dxy + 145 0.293363 7 Li dyz 84 -0.291598 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.867072D-01 - MO Center= -7.1D-01, -1.6D+00, -5.4D-01, r^2= 1.2D+01 + Vector 87 Occ=0.000000D+00 E= 3.862240D-01 + MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.557431 6 Li s 53 -2.814067 4 H s - 33 -2.610469 2 H s 94 -1.935144 6 Li s - 131 -1.845883 7 Li s 73 -1.827416 5 Li s - 115 1.607546 6 Li dyy 117 1.547794 6 Li dzz - 112 1.506287 6 Li dxx 127 1.220904 7 Li s + 102 4.232414 6 Li s 53 -2.610142 4 H s + 33 -2.563100 2 H s 73 -2.065980 5 Li s + 131 -2.066693 7 Li s 94 -2.026150 6 Li s + 115 1.672691 6 Li dyy 112 1.577635 6 Li dxx + 117 1.584849 6 Li dzz 69 1.194625 5 Li s - Vector 88 Occ=0.000000D+00 E= 3.890706D-01 - MO Center= 1.1D-01, -1.2D+00, -9.5D-02, r^2= 1.2D+01 + Vector 88 Occ=0.000000D+00 E= 3.891241D-01 + MO Center= 8.7D-02, -1.4D+00, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.739281 2 H s 53 -2.725616 4 H s - 13 -0.937520 1 Li pz 11 0.851445 1 Li px - 51 -0.706311 4 H s 31 0.686424 2 H s - 101 -0.641839 6 Li pz 88 0.623581 5 Li dzz - 66 -0.608356 5 Li px 99 0.590797 6 Li px + 33 2.782467 2 H s 53 -2.783003 4 H s + 13 -0.917990 1 Li pz 11 0.898607 1 Li px + 31 0.696200 2 H s 51 -0.698587 4 H s + 101 -0.642536 6 Li pz 88 0.636676 5 Li dzz + 99 0.627648 6 Li px 141 -0.624427 7 Li dxx - Vector 89 Occ=0.000000D+00 E= 3.931882D-01 - MO Center= 6.6D-01, -7.3D-01, 6.3D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 3.922833D-01 + MO Center= 7.3D-01, -7.0D-01, 7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.441868 6 Li py 102 -1.141786 6 Li s - 92 -1.111751 6 Li py 100 -1.023724 6 Li py - 104 0.559227 6 Li py 131 0.559756 7 Li s - 73 0.537163 5 Li s 95 -0.489592 6 Li px - 97 -0.463645 6 Li pz 8 -0.443997 1 Li py + 96 1.502377 6 Li py 102 1.282077 6 Li s + 92 -1.140481 6 Li py 100 -1.049131 6 Li py + 104 0.566496 6 Li py 131 -0.536440 7 Li s + 42 0.523481 3 H s 8 -0.503175 1 Li py + 73 -0.504385 5 Li s 43 -0.389585 3 H s - Vector 90 Occ=0.000000D+00 E= 4.126689D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 + Vector 90 Occ=0.000000D+00 E= 4.125248D-01 + MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.655632 1 Li py 12 -1.227555 1 Li py - 4 -1.186855 1 Li py 16 0.778054 1 Li py - 7 -0.443741 1 Li px 9 -0.420026 1 Li pz - 75 -0.390019 5 Li py 133 -0.390485 7 Li py - 71 0.366099 5 Li py 129 0.367267 7 Li py + 8 1.747711 1 Li py 12 -1.295183 1 Li py + 102 1.281935 6 Li s 4 -1.231042 1 Li py + 33 1.113918 2 H s 53 1.073963 4 H s + 16 0.818250 1 Li py 98 -0.573799 6 Li s + 95 0.496768 6 Li px 88 -0.470298 5 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.152237D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 + Vector 91 Occ=0.000000D+00 E= 4.145535D-01 + MO Center= -1.5D-01, -1.4D+00, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.810933 4 H s 33 5.757574 2 H s - 98 -3.440025 6 Li s 95 2.671787 6 Li px - 97 2.661264 6 Li pz 68 -2.196926 5 Li pz - 124 -2.173841 7 Li px 88 -2.137483 5 Li dzz - 141 -2.120381 7 Li dxx 112 -2.005596 6 Li dxx + 33 5.682441 2 H s 53 5.662827 4 H s + 98 -3.347167 6 Li s 95 2.792376 6 Li px + 97 2.735901 6 Li pz 68 -2.275301 5 Li pz + 124 -2.268055 7 Li px 88 -2.218007 5 Li dzz + 141 -2.209509 7 Li dxx 14 2.182429 1 Li s - Vector 92 Occ=0.000000D+00 E= 4.255575D-01 - MO Center= -1.8D-01, -1.2D+00, -2.0D-01, r^2= 1.3D+01 + Vector 92 Occ=0.000000D+00 E= 4.256465D-01 + MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.305635 2 H s 53 -5.301409 4 H s - 95 3.051133 6 Li px 97 -3.065036 6 Li pz - 32 2.743619 2 H s 52 -2.755124 4 H s - 127 -2.255122 7 Li s 69 2.230760 5 Li s - 73 -2.241362 5 Li s 131 2.225690 7 Li s + 53 -5.297734 4 H s 33 5.261776 2 H s + 97 -3.088671 6 Li pz 95 3.035178 6 Li px + 32 2.744994 2 H s 52 -2.752126 4 H s + 73 -2.293533 5 Li s 131 2.304377 7 Li s + 69 2.277337 5 Li s 127 -2.271439 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.437251D-01 - MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 + Vector 93 Occ=0.000000D+00 E= 4.446474D-01 + MO Center= -6.8D-01, -1.3D+00, -6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -5.712347 2 H s 53 -5.645438 4 H s - 26 5.200709 1 Li dxz 98 4.039787 6 Li s - 68 2.970128 5 Li pz 124 2.959825 7 Li px - 88 2.492803 5 Li dzz 141 2.482446 7 Li dxx - 146 2.429739 7 Li dzz 102 -2.416177 6 Li s + 33 -5.798293 2 H s 53 -5.770296 4 H s + 26 5.665239 1 Li dxz 98 4.448518 6 Li s + 68 3.031723 5 Li pz 124 2.990326 7 Li px + 88 2.531932 5 Li dzz 146 2.499569 7 Li dzz + 7 2.487023 1 Li px 141 2.499109 7 Li dxx - Vector 94 Occ=0.000000D+00 E= 4.592416D-01 - MO Center= 7.6D-01, 3.9D+00, 7.8D-01, r^2= 6.0D+00 + Vector 94 Occ=0.000000D+00 E= 4.618588D-01 + MO Center= 3.5D-01, 3.0D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.269141 1 Li px 9 -1.264430 1 Li pz - 52 -1.223403 4 H s 32 1.210379 2 H s - 13 0.803760 1 Li pz 11 -0.787113 1 Li px - 53 -0.774069 4 H s 131 -0.659978 7 Li s - 33 0.651566 2 H s 73 0.620905 5 Li s + 32 2.356367 2 H s 52 -2.363730 4 H s + 9 -2.175633 1 Li pz 7 2.137447 1 Li px + 69 1.825306 5 Li s 127 -1.820866 7 Li s + 13 1.686989 1 Li pz 11 -1.663105 1 Li px + 33 1.559430 2 H s 53 -1.556396 4 H s - Vector 95 Occ=0.000000D+00 E= 4.698791D-01 - MO Center= -8.2D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.712565D-01 + MO Center= -5.2D-01, -5.2D-03, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.041136 5 Li s 131 -7.056037 7 Li s - 53 5.205068 4 H s 69 -5.185840 5 Li s - 127 5.171848 7 Li s 32 -5.087305 2 H s - 33 -5.105817 2 H s 52 5.105993 4 H s - 9 4.075991 1 Li pz 7 -4.042747 1 Li px + 73 7.071329 5 Li s 131 -7.074088 7 Li s + 53 5.065256 4 H s 33 -5.031799 2 H s + 69 -4.926345 5 Li s 127 4.898766 7 Li s + 32 -4.673299 2 H s 52 4.686549 4 H s + 9 3.717115 1 Li pz 7 -3.648472 1 Li px - Vector 96 Occ=0.000000D+00 E= 4.874097D-01 - MO Center= -4.0D-01, -5.5D-01, -4.0D-01, r^2= 1.5D+01 + Vector 96 Occ=0.000000D+00 E= 4.914899D-01 + MO Center= -5.9D-01, -1.4D+00, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.353680 1 Li dxx 29 3.353751 1 Li dzz - 95 2.431098 6 Li px 97 2.388652 6 Li pz - 7 2.319369 1 Li px 9 2.269008 1 Li pz - 6 -1.973013 1 Li s 112 -1.935797 6 Li dxx - 117 -1.910584 6 Li dzz 102 1.889925 6 Li s + 24 3.699972 1 Li dxx 29 3.686909 1 Li dzz + 7 2.956107 1 Li px 9 2.870124 1 Li pz + 95 2.727499 6 Li px 97 2.661746 6 Li pz + 102 2.323401 6 Li s 112 -2.270990 6 Li dxx + 117 -2.227384 6 Li dzz 114 -2.094795 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.070105D-01 - MO Center= 5.9D-01, 2.5D+00, 6.0D-01, r^2= 1.3D+01 + Vector 97 Occ=0.000000D+00 E= 4.961524D-01 + MO Center= 7.3D-01, 3.5D+00, 7.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.463059 6 Li s 33 -4.763470 2 H s - 53 -4.726171 4 H s 94 2.299964 6 Li s - 99 -1.782442 6 Li px 10 -1.732812 1 Li s - 101 -1.740469 6 Li pz 68 1.504592 5 Li pz - 124 1.501978 7 Li px 88 1.378419 5 Li dzz + 98 4.444280 6 Li s 53 -3.348662 4 H s + 33 -3.278142 2 H s 94 1.798350 6 Li s + 14 1.259069 1 Li s 99 -1.227863 6 Li px + 101 -1.204490 6 Li pz 6 1.090998 1 Li s + 102 -1.080709 6 Li s 68 1.018359 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.232275D-01 + MO Center= -3.9D-01, -1.4D+00, -4.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.709252 5 Li s 131 -3.690585 7 Li s + 68 -2.463277 5 Li pz 124 2.455119 7 Li px + 88 -2.407549 5 Li dzz 141 2.393334 7 Li dxx + 65 2.367827 5 Li s 123 -2.341378 7 Li s + 9 -2.103784 1 Li pz 7 2.073378 1 Li px + + Vector 99 Occ=0.000000D+00 E= 5.311438D-01 + MO Center= 3.4D-01, 1.0D+00, 3.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.132308 4 H s 33 7.068003 2 H s + 98 -5.463131 6 Li s 52 4.382799 4 H s + 32 4.360241 2 H s 112 -2.706823 6 Li dxx + 117 -2.704668 6 Li dzz 95 2.550930 6 Li px + 97 2.506387 6 Li pz 42 2.331097 3 H s + + Vector 100 Occ=0.000000D+00 E= 5.354813D-01 + MO Center= 4.9D-01, 2.4D+00, 5.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.972134 6 Li s 33 5.230643 2 H s + 53 5.203874 4 H s 14 -4.209440 1 Li s + 32 3.517311 2 H s 52 3.496336 4 H s + 149 3.088838 8 H s 98 -2.971506 6 Li s + 42 -2.889418 3 H s 150 -2.474989 8 H s + + Vector 101 Occ=0.000000D+00 E= 6.140310D-01 + MO Center= 9.0D-02, -1.4D+00, 7.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.266554 2 H s 52 -9.284639 4 H s + 97 -3.739112 6 Li pz 95 3.668517 6 Li px + 53 -3.330523 4 H s 33 3.303860 2 H s + 65 3.291523 5 Li s 123 -3.281254 7 Li s + 68 3.049483 5 Li pz 124 -3.025790 7 Li px + + Vector 102 Occ=0.000000D+00 E= 6.322653D-01 + MO Center= 4.2D-02, -1.4D+00, 3.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.343391 2 H s 52 8.352320 4 H s + 94 -5.915494 6 Li s 68 -3.549327 5 Li pz + 124 -3.521330 7 Li px 6 -3.264719 1 Li s + 53 3.105319 4 H s 33 3.086782 2 H s + 95 3.058982 6 Li px 97 3.016613 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 6.615755D-01 + MO Center= -2.2D-02, -1.4D+00, -3.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.823064 2 H py 58 -0.821875 4 H py + 116 -0.438350 6 Li dyz 113 0.417425 6 Li dxy + 142 -0.364727 7 Li dxy 32 0.355313 2 H s + 87 0.355372 5 Li dyz 25 0.283947 1 Li dxy + 28 -0.280142 1 Li dyz 94 -0.179419 6 Li s + + Vector 104 Occ=0.000000D+00 E= 6.948503D-01 + MO Center= -2.7D-02, -1.3D+00, -3.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.838362 2 H py 58 0.837331 4 H py + 102 0.515900 6 Li s 142 -0.462248 7 Li dxy + 87 -0.459052 5 Li dyz 98 0.436717 6 Li s + 53 -0.432899 4 H s 96 -0.395932 6 Li py + 14 -0.371340 1 Li s 116 0.369845 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 7.572926D-01 + MO Center= -4.3D-01, -1.4D+00, -4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.118461 2 H s 52 -3.111324 4 H s + 9 -1.719177 1 Li pz 7 1.682693 1 Li px + 29 -1.393076 1 Li dzz 24 1.379179 1 Li dxx + 97 -1.019623 6 Li pz 95 0.998647 6 Li px + 33 0.875191 2 H s 53 -0.878113 4 H s + + Vector 106 Occ=0.000000D+00 E= 8.022805D-01 + MO Center= 1.3D-01, -1.4D+00, 1.3D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.110865 2 H s 53 -1.110833 4 H s + 97 -1.061041 6 Li pz 95 1.048414 6 Li px + 112 -1.029503 6 Li dxx 117 1.033060 6 Li dzz + 32 1.012435 2 H s 52 -1.009066 4 H s + 65 -0.900988 5 Li s 123 0.898895 7 Li s + + Vector 107 Occ=0.000000D+00 E= 8.171708D-01 + MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.397791 4 H s 32 2.366915 2 H s + 6 -2.153642 1 Li s 33 -1.755506 2 H s + 53 -1.745698 4 H s 102 -1.667701 6 Li s + 98 1.579274 6 Li s 14 1.399491 1 Li s + 7 -1.246940 1 Li px 9 -1.220657 1 Li pz + + Vector 108 Occ=0.000000D+00 E= 8.307511D-01 + MO Center= 7.8D-01, 4.4D+00, 8.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.347716 6 Li s 98 -1.376652 6 Li s + 53 1.178506 4 H s 33 1.148619 2 H s + 73 -0.927062 5 Li s 131 -0.925338 7 Li s + 148 -0.745220 8 H s 41 -0.730941 3 H s + 42 0.670786 3 H s 49 0.647149 3 H pz + + Vector 109 Occ=0.000000D+00 E= 8.527521D-01 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.849068 3 H px 154 -0.849328 8 H px + 49 -0.844363 3 H pz 156 0.844309 8 H pz + 53 -0.301922 4 H s 33 0.294788 2 H s + 52 -0.263596 4 H s 32 0.259516 2 H s + 73 -0.156948 5 Li s 97 -0.154761 6 Li pz + + Vector 110 Occ=0.000000D+00 E= 8.534425D-01 + MO Center= 8.1D-01, 4.5D+00, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.179664 3 H py 155 -1.181953 8 H py + 102 -0.451791 6 Li s 94 -0.403282 6 Li s + 73 0.339108 5 Li s 131 0.326311 7 Li s + 52 0.292160 4 H s 32 0.269739 2 H s + 14 -0.220277 1 Li s 10 0.167430 1 Li s + + Vector 111 Occ=0.000000D+00 E= 8.766154D-01 + MO Center= -1.5D-01, -1.3D+00, -1.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.869777 5 Li s 123 1.863222 7 Li s + 69 1.091956 5 Li s 127 1.091913 7 Li s + 33 -1.036700 2 H s 53 -1.034734 4 H s + 98 -0.997113 6 Li s 94 -0.934868 6 Li s + 115 0.931869 6 Li dyy 86 -0.738799 5 Li dyy + + Vector 112 Occ=0.000000D+00 E= 1.068063D+00 + MO Center= -6.8D-01, -1.5D+00, -5.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -0.956902 7 Li dyz 78 0.940323 5 Li dxy + 136 -0.899992 7 Li dxy 81 0.861874 5 Li dyz + 145 0.427446 7 Li dyz 84 -0.418045 5 Li dxy + 142 0.350639 7 Li dxy 87 -0.336674 5 Li dyz + 110 -0.309386 6 Li dyz 107 0.307764 6 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.073988D+00 + MO Center= -6.1D-01, -1.5D+00, -7.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.038619 5 Li dxy 139 1.000480 7 Li dyz + 81 0.840997 5 Li dyz 136 0.829615 7 Li dxy + 102 0.720875 6 Li s 84 -0.483638 5 Li dxy + 145 -0.467748 7 Li dyz 87 -0.337675 5 Li dyz + 142 -0.333111 7 Li dxy 14 -0.330643 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.080473D+00 + MO Center= -8.4D-01, -1.5D+00, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.846956 1 Li s 138 -0.669278 7 Li dyy + 80 -0.635191 5 Li dyy 140 0.593194 7 Li dzz + 14 -0.582733 1 Li s 77 0.578850 5 Li dxx + 137 0.523794 7 Li dxz 73 0.496729 5 Li s + 79 0.472802 5 Li dxz 53 0.409831 4 H s + + Vector 115 Occ=0.000000D+00 E= 1.084658D+00 + MO Center= -6.1D-01, -1.5D+00, -8.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.896690 7 Li s 73 1.877788 5 Li s + 17 0.868367 1 Li pz 15 -0.855467 1 Li px + 33 -0.766742 2 H s 53 0.748032 4 H s + 79 -0.730674 5 Li dxz 137 0.711921 7 Li dxz + 80 0.671895 5 Li dyy 138 -0.638056 7 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.095945D+00 + MO Center= -6.7D-01, -1.5D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -1.008348 7 Li dyz 78 0.945288 5 Li dxy + 136 0.897538 7 Li dxy 81 -0.856589 5 Li dyz + 145 0.562116 7 Li dyz 84 -0.530582 5 Li dxy + 142 -0.424881 7 Li dxy 87 0.409053 5 Li dyz + 107 -0.397985 6 Li dxy 110 0.390019 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.098598D+00 + MO Center= -4.9D-01, -1.5D+00, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.008739 5 Li dyz 136 -0.950995 7 Li dxy + 78 0.931158 5 Li dxy 139 0.890312 7 Li dyz + 84 -0.494233 5 Li dxy 87 0.487481 5 Li dyz + 145 -0.469520 7 Li dyz 142 0.457894 7 Li dxy + 110 0.342090 6 Li dyz 107 0.323702 6 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.113091D+00 + MO Center= -7.3D-01, -1.5D+00, -7.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.081776 1 Li s 14 -3.788322 1 Li s + 10 2.209784 1 Li s 27 -1.375097 1 Li dyy + 73 1.361102 5 Li s 131 1.351282 7 Li s + 65 -1.222731 5 Li s 123 -1.205680 7 Li s + 79 -1.088886 5 Li dxz 102 1.066055 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.121872D+00 + MO Center= 3.3D-01, -1.3D+00, 3.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.539763 6 Li s 33 -2.470443 2 H s + 53 -2.391928 4 H s 123 2.355079 7 Li s + 65 2.291350 5 Li s 98 2.222261 6 Li s + 102 -1.884171 6 Li s 115 -1.345474 6 Li dyy + 32 -1.215600 2 H s 52 -1.169580 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.125019D+00 + MO Center= -6.6D-02, -1.4D+00, -1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -3.728170 4 H s 33 3.678913 2 H s + 65 3.504311 5 Li s 123 -3.455749 7 Li s + 52 -2.300406 4 H s 32 2.275051 2 H s + 69 1.956918 5 Li s 127 -1.943779 7 Li s + 97 -1.348350 6 Li pz 95 1.309997 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.138187D+00 + MO Center= 7.9D-01, -1.2D+00, 7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.310783 6 Li dxy 110 1.286367 6 Li dyz + 113 -0.785023 6 Li dxy 116 -0.769006 6 Li dyz + 102 0.722260 6 Li s 136 0.435215 7 Li dxy + 81 0.431731 5 Li dyz 131 -0.432224 7 Li s + 73 -0.424460 5 Li s 142 -0.314661 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.151257D+00 + MO Center= 6.9D-01, -1.3D+00, 6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.282889 6 Li dyz 107 1.253317 6 Li dxy + 116 0.660647 6 Li dyz 113 -0.641885 6 Li dxy + 81 -0.554018 5 Li dyz 136 0.551273 7 Li dxy + 87 0.397069 5 Li dyz 142 -0.398273 7 Li dxy + 19 -0.213321 1 Li dxy 22 0.199184 1 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.152356D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.372652 1 Li dxy 22 1.352274 1 Li dyz + 25 -0.817670 1 Li dxy 28 -0.804020 1 Li dyz + 14 -0.365512 1 Li s 102 0.353840 6 Li s + 20 -0.254197 1 Li dxz 113 -0.244359 6 Li dxy + 21 0.241821 1 Li dyy 116 -0.235378 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.162352D+00 + MO Center= -8.2D-01, -1.5D+00, -8.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.842073 5 Li s 131 -1.829954 7 Li s + 69 -1.641149 5 Li s 127 1.637918 7 Li s + 65 -1.337710 5 Li s 123 1.344328 7 Li s + 13 -1.111267 1 Li pz 11 1.094043 1 Li px + 85 1.069427 5 Li dxz 9 -1.048382 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.171525D+00 + MO Center= 2.6D-01, -1.3D+00, 2.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.979993 1 Li s 108 1.628186 6 Li dxz + 94 1.608960 6 Li s 14 -1.220593 1 Li s + 114 -1.125890 6 Li dxz 112 -0.915599 6 Li dxx + 117 -0.894730 6 Li dzz 21 -0.883301 1 Li dyy + 24 -0.754350 1 Li dxx 10 -0.748857 1 Li s + + Vector 126 Occ=0.000000D+00 E= 1.186383D+00 + MO Center= -3.1D-01, -1.4D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.865098 6 Li s 6 -4.382896 1 Li s + 14 2.542287 1 Li s 102 -1.806311 6 Li s + 115 -1.781722 6 Li dyy 10 -1.683284 1 Li s + 27 1.643680 1 Li dyy 117 -1.382330 6 Li dzz + 112 -1.362330 6 Li dxx 98 1.291537 6 Li s + + Vector 127 Occ=0.000000D+00 E= 1.194566D+00 + MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.418393 1 Li dyz 19 1.390453 1 Li dxy + 28 0.957165 1 Li dyz 25 -0.937249 1 Li dxy + 145 0.368929 7 Li dyz 84 -0.364331 5 Li dxy + 87 0.232426 5 Li dyz 142 -0.228001 7 Li dxy + 67 0.202753 5 Li py 125 -0.203112 7 Li py + + Vector 128 Occ=0.000000D+00 E= 1.258512D+00 + MO Center= -8.8D-01, -1.5D+00, -8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.966617 5 Li s 131 -1.965454 7 Li s + 17 1.188153 1 Li pz 15 -1.168681 1 Li px + 32 -0.928153 2 H s 52 0.929518 4 H s + 18 -0.906594 1 Li dxx 23 0.906627 1 Li dzz + 53 -0.877926 4 H s 33 0.873507 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.304166D+00 + MO Center= -7.4D-01, -1.5D+00, -7.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.447349 5 Li s 123 6.411862 7 Li s + 14 4.257752 1 Li s 94 -3.028141 6 Li s + 73 -1.984764 5 Li s 131 -1.978358 7 Li s + 86 -1.816363 5 Li dyy 144 -1.805381 7 Li dyy + 26 1.717966 1 Li dxz 83 -1.656051 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.343576D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.513521 3 H s 148 -6.512496 8 H s + 49 2.841872 3 H pz 156 2.843227 8 H pz + 47 2.818351 3 H px 154 2.819702 8 H px + 42 1.046563 3 H s 149 -1.051612 8 H s + 14 1.038190 1 Li s 102 -0.905528 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.390284D+00 + MO Center= -4.9D-01, -1.4D+00, -4.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.971976 7 Li s 65 4.826776 5 Li s + 6 2.456528 1 Li s 98 -2.245240 6 Li s + 146 -2.082850 7 Li dzz 83 -2.029604 5 Li dxx + 141 -1.918121 7 Li dxx 144 -1.912354 7 Li dyy + 86 -1.864385 5 Li dyy 88 -1.866081 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.422312D+00 + MO Center= -2.3D-01, -1.4D+00, -2.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.439275 5 Li s 123 -11.424613 7 Li s + 88 -4.256714 5 Li dzz 141 4.238953 7 Li dxx + 83 -4.141711 5 Li dxx 146 4.136881 7 Li dzz + 86 -3.908954 5 Li dyy 144 3.898551 7 Li dyy + 53 2.279389 4 H s 82 -2.270943 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.470734D+00 + MO Center= -6.2D-01, -1.5D+00, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.040765 5 Li s 123 13.083302 7 Li s + 88 -5.242670 5 Li dzz 141 -5.248682 7 Li dxx + 83 -4.506361 5 Li dxx 146 -4.524521 7 Li dzz + 86 -4.425708 5 Li dyy 144 -4.436935 7 Li dyy + 6 4.041782 1 Li s 33 4.034100 2 H s + + Vector 134 Occ=0.000000D+00 E= 1.503605D+00 + MO Center= -2.7D-01, -1.4D+00, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.168799 5 Li s 123 -11.118011 7 Li s + 88 -4.120746 5 Li dzz 141 4.089499 7 Li dxx + 83 -3.731542 5 Li dxx 146 3.721783 7 Li dzz + 86 -3.577104 5 Li dyy 144 3.558312 7 Li dyy + 80 -2.091449 5 Li dyy 138 2.081110 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.529274D+00 + MO Center= 4.2D-01, -1.3D+00, 4.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 19.201593 6 Li s 6 11.025130 1 Li s + 112 -7.110996 6 Li dxx 117 -7.114684 6 Li dzz + 115 -6.451128 6 Li dyy 29 -3.973579 1 Li dzz + 24 -3.953010 1 Li dxx 27 -3.668112 1 Li dyy + 109 -3.629099 6 Li dyy 90 -3.482182 6 Li s + + Vector 136 Occ=0.000000D+00 E= 1.585509D+00 + MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.788076 1 Li s 94 -10.618597 6 Li s + 24 -7.529717 1 Li dxx 29 -7.535666 1 Li dzz + 27 -6.371463 1 Li dyy 112 4.543001 6 Li dxx + 117 4.525980 6 Li dzz 21 -3.780903 1 Li dyy + 115 3.756114 6 Li dyy 2 -3.558658 1 Li s + + Vector 137 Occ=0.000000D+00 E= 2.250048D+00 + MO Center= 8.3D-01, 4.6D+00, 8.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.997768 6 Li s 41 -1.427916 3 H s + 148 -1.431697 8 H s 73 -1.423418 5 Li s + 131 -1.396267 7 Li s 53 1.177422 4 H s + 33 1.161950 2 H s 40 1.121385 3 H s + 147 1.124680 8 H s 42 1.043175 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.368456D+00 + MO Center= 8.2D-01, 4.6D+00, 8.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 3.709346 3 H s 148 -3.702569 8 H s + 102 2.111368 6 Li s 42 -1.970874 3 H s + 149 1.972068 8 H s 14 -1.648619 1 Li s + 150 -1.369031 8 H s 43 1.334243 3 H s + 40 -1.100237 3 H s 147 1.096530 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.421022D+00 + MO Center= -2.2D-02, -1.4D+00, -4.4D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.990531 2 H s 52 4.934197 4 H s + 31 -2.232639 2 H s 51 -2.206953 4 H s + 68 -1.639435 5 Li pz 124 -1.647452 7 Li px + 33 1.380865 2 H s 53 1.370534 4 H s + 95 1.336880 6 Li px 97 1.296553 6 Li pz + + Vector 140 Occ=0.000000D+00 E= 2.437372D+00 + MO Center= 2.0D-02, -1.4D+00, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.969709 4 H s 32 4.907381 2 H s + 51 2.180557 4 H s 31 -2.153836 2 H s + 97 -1.684196 6 Li pz 95 1.639434 6 Li px + 68 1.472281 5 Li pz 124 -1.444921 7 Li px + 53 -1.412618 4 H s 33 1.389636 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236479D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.958463 6 Li s 41 -0.560760 3 H s + 148 -0.548351 8 H s 46 -0.518620 3 H pz + 153 0.520459 8 H pz 44 -0.514338 3 H px + 151 0.516149 8 H px 98 -0.438294 6 Li s + 73 -0.431259 5 Li s 131 -0.428227 7 Li s + + Vector 142 Occ=0.000000D+00 E= 3.544069D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.762042 7 Li s 73 0.752519 5 Li s + 44 0.594523 3 H px 46 -0.590158 3 H pz + 151 0.590247 8 H px 153 -0.585858 8 H pz + 47 -0.285944 3 H px 49 0.283854 3 H pz + 154 -0.282532 8 H px 156 0.280411 8 H pz + + Vector 143 Occ=0.000000D+00 E= 3.564517D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.398553 6 Li s 53 -1.141469 4 H s + 33 -1.131733 2 H s 45 -0.827731 3 H py + 152 -0.830899 8 H py 48 0.407795 3 H py + 155 0.407096 8 H py 99 -0.343984 6 Li px + 14 0.338843 1 Li s 101 -0.337772 6 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.696306D+00 + MO Center= -1.6D-03, -1.4D+00, -1.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.876907 2 H py 55 -0.877245 4 H py + 38 -0.550922 2 H py 58 0.551217 4 H py + 116 0.133074 6 Li dyz 113 -0.129415 6 Li dxy + 142 0.103108 7 Li dxy 87 -0.102079 5 Li dyz + 28 0.076256 1 Li dyz 25 -0.075098 1 Li dxy + + Vector 145 Occ=0.000000D+00 E= 3.720391D+00 + MO Center= -2.7D-03, -1.4D+00, -1.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880949 2 H py 55 0.880209 4 H py + 38 -0.569211 2 H py 58 -0.568783 4 H py + 96 0.147574 6 Li py 87 0.134379 5 Li dyz + 142 0.134924 7 Li dxy 98 -0.128512 6 Li s + 53 0.120327 4 H s 113 -0.103209 6 Li dxy + + Vector 146 Occ=0.000000D+00 E= 3.818649D+00 + MO Center= -6.9D-02, -1.4D+00, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474561 1 Li s 36 -0.837754 2 H pz + 54 -0.821255 4 H px 39 0.628395 2 H pz + 57 0.616194 4 H px 10 -0.602279 1 Li s + 9 0.580063 1 Li pz 7 0.575248 1 Li px + 32 -0.533488 2 H s 52 -0.521248 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.831498D+00 + MO Center= 1.3D-02, -1.4D+00, -4.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.940573 5 Li s 131 0.934490 7 Li s + 54 -0.908928 4 H px 36 0.888074 2 H pz + 52 -0.732339 4 H s 32 0.717011 2 H s + 57 0.689169 4 H px 39 -0.673125 2 H pz + 7 0.628177 1 Li px 9 -0.623618 1 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.848234D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 -0.646478 8 H px 44 0.642639 3 H px + 153 0.641735 8 H pz 46 -0.637923 3 H pz + 47 -0.467167 3 H px 154 0.468833 8 H px + 49 0.463733 3 H pz 156 -0.465400 8 H pz + 73 0.072277 5 Li s 131 -0.067075 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.848971D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.901697 3 H py 152 -0.897535 8 H py + 48 -0.655965 3 H py 155 0.652091 8 H py + 102 0.204781 6 Li s 73 -0.147205 5 Li s + 131 -0.142879 7 Li s 151 0.091204 8 H px + 14 0.088654 1 Li s 44 -0.088175 3 H px + + Vector 150 Occ=0.000000D+00 E= 3.990372D+00 + MO Center= -2.6D-02, -1.4D+00, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.190060 5 Li s 123 -1.190268 7 Li s + 34 0.913986 2 H px 56 -0.917452 4 H pz + 37 -0.830841 2 H px 59 0.834054 4 H pz + 73 -0.435438 5 Li s 131 0.433771 7 Li s + 86 -0.353780 5 Li dyy 144 0.353813 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.999270D+00 + MO Center= 5.2D-02, -1.4D+00, 4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.863255 6 Li s 65 -1.283634 5 Li s + 123 -1.287751 7 Li s 34 0.811431 2 H px + 56 0.815282 4 H pz 115 -0.796035 6 Li dyy + 37 -0.741885 2 H px 59 -0.745569 4 H pz + 112 -0.608820 6 Li dxx 117 -0.610619 6 Li dzz + + Vector 152 Occ=0.000000D+00 E= 4.302396D+00 + MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.978117 5 Li s 94 2.991420 6 Li s + 123 2.979867 7 Li s 6 -1.385813 1 Li s + 33 -0.978750 2 H s 53 -0.980198 4 H s + 60 -0.910402 5 Li s 118 -0.911207 7 Li s + 89 -0.852076 6 Li s 32 -0.724561 2 H s + + Vector 153 Occ=0.000000D+00 E= 4.319799D+00 + MO Center= -7.1D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.221046 5 Li s 123 -3.228816 7 Li s + 60 -1.140588 5 Li s 118 1.143988 7 Li s + 61 0.922801 5 Li s 119 -0.925703 7 Li s + 73 0.861479 5 Li s 131 -0.860658 7 Li s + 86 -0.802816 5 Li dyy 144 0.804945 7 Li dyy + + Vector 154 Occ=0.000000D+00 E= 4.359630D+00 + MO Center= -7.9D-01, -1.5D+00, -8.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.350299 1 Li s 65 1.385921 5 Li s + 123 1.357795 7 Li s 1 -1.284365 1 Li s + 2 1.070232 1 Li s 102 -1.013991 6 Li s + 27 -0.840113 1 Li dyy 98 0.820832 6 Li s + 18 -0.771080 1 Li dxx 23 -0.771763 1 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.420985D+00 + MO Center= 2.0D-01, -1.3D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.756985 6 Li s 6 2.496128 1 Li s + 89 -1.235735 6 Li s 90 1.107663 6 Li s + 1 -0.824462 1 Li s 106 -0.733179 6 Li dxx + 111 -0.733258 6 Li dzz 102 0.692920 6 Li s + 115 -0.654955 6 Li dyy 27 -0.650395 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 6.038657D+00 + MO Center= 8.2D-01, 4.6D+00, 8.4D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.638641 3 H s 148 -1.640242 8 H s + 49 0.935200 3 H pz 156 0.934498 8 H pz + 47 0.927469 3 H px 154 0.926763 8 H px + 46 -0.822040 3 H pz 153 -0.821202 8 H pz + 44 -0.815245 3 H px 151 -0.814400 8 H px alpha - beta orbital overlaps @@ -243800,72 +378840,72 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.902 0.717 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.760 0.902 0.724 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.759 0.897 0.990 0.960 0.944 0.890 0.851 0.812 0.770 + overlap 0.968 0.731 0.897 0.990 0.921 0.895 0.892 0.771 0.740 0.532 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.694 0.704 0.634 0.714 0.683 0.972 0.609 0.690 0.768 0.618 + beta 20 25 21 22 26 28 24 27 30 31 + overlap 0.690 0.728 0.564 0.725 0.815 0.976 0.923 0.591 0.670 0.606 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.885 0.708 0.934 0.620 0.849 0.833 0.789 0.896 0.846 0.954 + beta 29 33 34 36 35 38 39 32 37 40 + overlap 0.641 0.793 0.644 0.785 0.736 0.715 0.797 0.761 0.737 0.950 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.894 0.946 0.907 0.904 0.899 0.917 0.852 0.824 0.983 0.675 + beta 41 42 44 43 46 47 45 48 49 51 + overlap 0.897 0.924 0.934 0.913 0.903 0.832 0.977 0.750 0.871 0.706 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.711 0.925 0.939 0.895 0.932 0.954 0.957 0.745 0.975 0.719 + beta 50 53 52 56 54 55 59 57 58 60 + overlap 0.753 0.962 0.978 0.949 0.985 0.964 0.744 0.980 0.960 0.718 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.971 0.958 0.973 0.961 0.984 0.994 0.995 0.950 0.948 + overlap 0.973 0.960 0.961 0.973 0.966 0.987 0.994 0.995 0.936 0.932 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.835 0.826 0.995 0.990 0.954 0.930 0.949 0.952 0.912 + overlap 0.986 0.841 0.832 0.996 0.996 0.950 0.957 0.975 0.952 0.904 alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.804 0.803 0.920 0.964 0.750 0.895 0.987 0.834 0.976 0.883 + beta 82 81 85 84 83 87 88 89 86 91 + overlap 0.825 0.778 0.914 0.760 0.548 0.856 0.987 0.842 0.991 0.872 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.907 0.972 0.996 0.996 0.991 0.993 0.999 0.997 0.997 + overlap 0.995 0.877 0.902 0.989 0.989 0.971 0.971 0.859 0.997 0.859 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.951 0.952 1.000 0.999 + overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.990 0.991 1.000 0.999 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.971 0.881 0.894 0.912 0.651 0.876 0.912 0.821 0.891 + overlap 0.995 0.972 0.884 0.894 0.913 0.660 0.881 0.932 0.860 0.892 alpha 121 122 123 124 125 126 127 128 129 130 beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.774 0.766 0.851 0.969 0.988 0.774 0.998 0.997 0.981 1.000 + overlap 0.771 0.763 0.859 0.969 0.997 0.770 0.998 0.998 0.971 0.989 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.927 0.986 0.985 1.000 1.000 1.000 1.000 + overlap 0.991 0.987 0.936 0.930 0.986 0.985 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 148 149 150 @@ -243885,13 +378925,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.60646107 y = -2.01080433 z = -0.61442797 + x = -0.56990582 y = -1.99786027 z = -0.57368397 moments of inertia (a.u.) ------------------ - 622.265796494453 -87.552513209764 216.823673391602 - -87.552513209764 723.082891432290 -86.617527800154 - 216.823673391602 -86.617527800154 614.661001553652 + 620.388169119848 -61.354561157444 210.558404203330 + -61.354561157444 734.640115068981 -59.830408579005 + 210.558404203330 -59.830408579005 612.545640824848 Multipole analysis of the density --------------------------------- @@ -243900,20 +378940,20 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.258977 4.888950 1.818306 -6.448280 - 1 0 1 0 -2.113215 11.220088 7.258057 -20.591360 - 1 0 0 1 0.219239 4.896574 1.850772 -6.528107 + 1 1 0 0 0.371795 4.800583 1.628939 -6.057728 + 1 0 1 0 -2.507602 10.527157 7.418308 -20.453067 + 1 0 0 1 0.334261 4.775929 1.651134 -6.092803 - 2 2 0 0 3.830875 -94.634843 -68.341285 166.807003 - 2 1 1 0 0.464540 -41.628027 -29.415662 71.508229 - 2 1 0 1 -17.998020 36.187054 34.543196 -88.728270 - 2 0 2 0 -11.153145 -143.640541 -121.912199 254.399595 - 2 0 1 1 0.419945 -41.687363 -29.665396 71.772703 - 2 0 0 2 4.373035 -96.321916 -69.835418 170.530369 + 2 2 0 0 4.066004 -95.353333 -68.477067 167.896404 + 2 1 1 0 -0.492716 -33.897090 -24.000412 57.404785 + 2 1 0 1 -17.767436 35.330810 34.339427 -87.437672 + 2 0 2 0 -9.871437 -140.626948 -124.942899 255.698410 + 2 0 1 1 -0.517040 -33.687283 -23.981786 57.152028 + 2 0 0 2 4.734759 -96.912572 -69.960544 171.607875 Line search: - step= 1.00 grad=-3.9D-07 hess= 2.7D-07 energy= -29.708988 mode=accept - new step= 1.00 predicted energy= -29.708988 + step= 1.00 grad=-1.2D-07 hess=-2.0D-07 energy= -29.708943 mode=accept + new step= 1.00 predicted energy= -29.708943 -------- Step 60 @@ -243927,14 +378967,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12433199 -1.84400919 -1.11898383 - 2 h 1.0000 -1.15841377 -1.25040763 1.06242035 - 3 h 1.0000 0.63596880 4.41783927 0.65762623 - 4 h 1.0000 1.05055232 -1.25460839 -1.18515320 - 5 li 3.0000 1.60970576 -1.60610255 -3.11959274 - 6 li 3.0000 0.87848398 -0.73473999 0.84901500 - 7 li 3.0000 -3.08237245 -1.61848394 1.64781908 - 8 h 1.0000 1.21515385 4.60070453 1.23580859 + 1 li 3.0000 -1.14542406 -1.56215519 -1.13823967 + 2 h 1.0000 -1.10649743 -1.38755711 1.11258992 + 3 h 1.0000 0.52942899 4.56006881 0.54413648 + 4 h 1.0000 1.10243859 -1.37001660 -1.13534932 + 5 li 3.0000 1.61405701 -1.48596268 -3.11072774 + 6 li 3.0000 0.99068727 -1.21536894 0.96630417 + 7 li 3.0000 -3.07449937 -1.50325818 1.65609717 + 8 h 1.0000 1.11455551 4.67444198 1.13414845 Atomic Mass ----------- @@ -243943,13 +378983,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5589228878 + Effective nuclear repulsion energy (a.u.) 15.5099766909 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4482796864 -20.5913599995 -6.5281066372 + -6.0577279516 -20.4530672451 -6.0928028372 NWChem DFT Module @@ -243969,63 +379009,9 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.708988264609 + Total DFT energy = -29.708942790677 - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.124679 -3.484672 -2.114573 0.000044 0.000024 -0.000048 - 2 h -2.189085 -2.362928 2.007683 -0.000063 0.000019 0.000053 - 3 h 1.201807 8.348506 1.242733 0.000053 -0.000054 0.000048 - 4 h 1.985256 -2.370866 -2.239615 -0.000057 -0.000041 0.000074 - 5 li 3.041903 -3.035094 -5.895175 -0.000003 0.000021 0.000006 - 6 li 1.660094 -1.388457 1.604406 0.000095 -0.000019 -0.000082 - 7 li -5.824839 -3.058491 3.113927 -0.000017 -0.000015 -0.000005 - 8 h 2.296308 8.694071 2.335340 -0.000052 0.000065 -0.000046 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.24 | - ---------------------------------------- - | WALL | 0.01 | 4.24 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 60 -29.70898826 -1.2D-07 0.00009 0.00005 0.00432 0.01116 3528.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -244041,9 +379027,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -244067,7 +379053,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -244079,2130 +379065,11 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3456.9 - Time prior to 1st pass: 3456.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089884366 -4.53D+01 1.55D-05 6.66D-08 3460.5 - 3.64D-06 5.88D-08 - d= 0,ls=0.0,diis 2 -29.7089882364 2.00D-07 3.03D-05 1.01D-07 3463.9 - 2.34D-06 3.98D-08 - d= 0,ls=0.0,diis 3 -29.7089877226 5.14D-07 1.88D-05 2.67D-07 3467.4 - 1.84D-06 8.73D-08 - d= 0,ls=0.0,diis 4 -29.7089885302 -8.08D-07 1.61D-06 1.69D-09 3470.9 - 4.06D-07 1.14D-09 - - - Total DFT energy = -29.708988530235 - One electron energy = -69.923485223143 - Coulomb energy = 30.485864361639 - Exchange-Corr. energy = -5.829982023340 - Nuclear repulsion energy = 15.558614354609 - - Numeric. integr. density = 14.999999531329 - - Total iterative time = 14.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781708D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587444 5 Li s 61 0.434853 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781560D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587442 7 Li s 119 0.434865 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772210D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434258 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751916D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429683 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418333D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246379 3 H s 148 0.247033 8 H s - 102 0.213586 6 Li s 42 0.199347 3 H s - 40 0.182410 3 H s 147 0.181809 8 H s - 149 0.179261 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918288D-01 - MO Center= -9.6D-02, -1.3D+00, -1.4D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.314993 4 H s 32 0.309862 2 H s - 94 0.234741 6 Li s 6 0.189198 1 Li s - 51 0.167557 4 H s 31 0.164641 2 H s - - Vector 7 Occ=1.000000D+00 E=-2.651676D-01 - MO Center= -1.4D-01, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.330495 2 H s 52 -0.325839 4 H s - 31 0.187158 2 H s 51 -0.184806 4 H s - 73 0.157204 5 Li s 131 -0.156869 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612315D-01 - MO Center= -1.6D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.284668 6 Li s 10 0.259566 1 Li s - 65 0.230481 5 Li s 123 0.229784 7 Li s - 6 0.227309 1 Li s 69 0.217588 5 Li s - 127 0.215804 7 Li s 98 -0.164514 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471257D-01 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.319719 5 Li s 123 -0.316586 7 Li s - 73 0.298668 5 Li s 131 -0.295158 7 Li s - 69 0.221308 5 Li s 127 -0.217407 7 Li s - 68 -0.171509 5 Li pz 124 0.171057 7 Li px - 53 -0.156291 4 H s 33 0.154897 2 H s - - Vector 10 Occ=0.000000D+00 E=-1.322345D-01 - MO Center= 2.1D-01, -1.2D+00, 1.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195752 1 Li s 102 -0.539878 6 Li s - 98 -0.532167 6 Li s 73 -0.419119 5 Li s - 131 -0.419663 7 Li s 10 0.384541 1 Li s - 69 -0.383655 5 Li s 127 -0.384610 7 Li s - 6 0.265493 1 Li s 94 -0.242146 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208895D-01 - MO Center= -2.8D-01, -1.8D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.569702 6 Li s 102 0.323474 6 Li s - 33 -0.289737 2 H s 53 -0.287218 4 H s - 100 -0.256302 6 Li py 73 -0.235215 5 Li s - 131 -0.235558 7 Li s 43 -0.173885 3 H s - 14 0.172401 1 Li s 8 -0.168592 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169903D-01 - MO Center= 3.7D-01, -7.0D-01, 3.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.369488 6 Li s 131 -0.543032 7 Li s - 73 -0.492308 5 Li s 98 0.399769 6 Li s - 94 0.307094 6 Li s 10 0.259972 1 Li s - 53 -0.246162 4 H s 33 -0.224857 2 H s - 99 0.217755 6 Li px 101 0.199900 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.139226D-01 - MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.629084 5 Li s 131 -1.615606 7 Li s - 17 0.707040 1 Li pz 15 -0.690668 1 Li px - 33 0.400961 2 H s 53 -0.388570 4 H s - 70 0.337225 5 Li px 130 -0.334321 7 Li pz - 101 -0.328443 6 Li pz 99 0.313010 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.837468D-02 - MO Center= -8.1D-01, -1.6D+00, -7.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.396219 5 Li py 129 -0.397665 7 Li py - 131 -0.297148 7 Li s 73 0.274719 5 Li s - 67 0.196865 5 Li py 125 -0.196624 7 Li py - 75 0.191772 5 Li py 133 -0.192569 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.555193D-02 - MO Center= 2.8D-01, -4.9D-01, 2.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.005514 4 H s 33 -0.999463 2 H s - 14 0.942488 1 Li s 10 -0.730391 1 Li s - 43 0.673328 3 H s 100 -0.613329 6 Li py - 150 -0.589593 8 H s 98 0.558883 6 Li s - 99 -0.506005 6 Li px 101 -0.499724 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.364960D-02 - MO Center= 6.8D-01, -7.4D-01, 6.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.636477 1 Li s 98 1.198636 6 Li s - 131 -0.979863 7 Li s 73 -0.944638 5 Li s - 100 -0.907293 6 Li py 102 -0.902354 6 Li s - 104 -0.655594 6 Li py 16 0.554670 1 Li py - 10 -0.480341 1 Li s 12 0.465972 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.876002D-02 - MO Center= 6.4D-01, -7.6D-01, 8.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.490992 5 Li s 131 -2.217229 7 Li s - 33 -1.733312 2 H s 53 1.729764 4 H s - 15 -1.082930 1 Li px 17 0.942387 1 Li pz - 101 0.751770 6 Li pz 103 -0.733073 6 Li px - 105 0.722419 6 Li pz 99 -0.695246 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.832873D-02 - MO Center= -4.3D-01, -6.8D-01, -5.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.238264 1 Li s 102 -2.742090 6 Li s - 131 -2.009917 7 Li s 73 -1.618208 5 Li s - 17 1.215788 1 Li pz 15 1.063328 1 Li px - 10 -0.968015 1 Li s 43 0.708421 3 H s - 150 -0.654211 8 H s 69 -0.570004 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.195246D-02 - MO Center= 2.3D-01, 2.4D-01, 2.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.293775 6 Li s 131 -1.652128 7 Li s - 73 -1.634878 5 Li s 98 -1.247330 6 Li s - 132 -0.527109 7 Li px 76 -0.519286 5 Li pz - 14 0.462283 1 Li s 150 0.463264 8 H s - 33 0.451042 2 H s 53 0.436908 4 H s - - Vector 20 Occ=0.000000D+00 E=-7.088061D-02 - MO Center= -1.3D+00, -1.7D+00, -1.4D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.853271 6 Li s 73 -2.035158 5 Li s - 131 -1.937393 7 Li s 10 -1.066570 1 Li s - 150 -0.926876 8 H s 69 0.889172 5 Li s - 98 0.893070 6 Li s 43 0.880867 3 H s - 127 0.877670 7 Li s 103 -0.776296 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.918902D-02 - MO Center= 1.4D-01, -1.5D+00, 1.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.712773 1 Li s 131 -2.373466 7 Li s - 73 -2.288835 5 Li s 98 -0.921754 6 Li s - 17 0.849334 1 Li pz 15 0.829811 1 Li px - 102 0.616252 6 Li s 12 0.590142 1 Li py - 75 -0.577437 5 Li py 133 -0.576157 7 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671853D-02 - MO Center= -2.2D+00, -2.2D+00, -2.2D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.572376 5 Li s 131 -6.565586 7 Li s - 17 2.020874 1 Li pz 15 -1.998246 1 Li px - 134 1.029598 7 Li pz 74 -1.016350 5 Li px - 127 0.961935 7 Li s 69 -0.956624 5 Li s - 76 0.500779 5 Li pz 132 -0.481887 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.392917D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.248026 1 Li py 98 -1.233819 6 Li s - 133 -0.892881 7 Li py 75 -0.887130 5 Li py - 14 -0.857841 1 Li s 53 0.798143 4 H s - 33 0.793451 2 H s 15 -0.725319 1 Li px - 17 -0.726907 1 Li pz 102 0.676990 6 Li s - - Vector 24 Occ=0.000000D+00 E=-6.178852D-02 - MO Center= -4.3D-01, -1.5D+00, -5.6D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.577261 5 Li s 131 -5.589451 7 Li s - 17 1.641798 1 Li pz 15 -1.576776 1 Li px - 105 1.540696 6 Li pz 103 -1.517433 6 Li px - 132 -1.202924 7 Li px 76 1.180709 5 Li pz - 13 -1.052421 1 Li pz 11 1.045994 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.078503D-02 - MO Center= -2.3D+00, -2.0D+00, -2.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.598706 1 Li s 10 2.076776 1 Li s - 102 -1.311832 6 Li s 15 1.252897 1 Li px - 17 1.173076 1 Li pz 127 -0.889745 7 Li s - 69 -0.866424 5 Li s 76 -0.808427 5 Li pz - 73 -0.780995 5 Li s 132 -0.750479 7 Li px - - Vector 26 Occ=0.000000D+00 E=-5.538743D-02 - MO Center= -7.0D-01, -1.8D+00, -7.2D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.485541 5 Li s 131 -1.487298 7 Li s - 75 1.028893 5 Li py 133 -1.015624 7 Li py - 15 -0.810647 1 Li px 17 0.812795 1 Li pz - 74 -0.639870 5 Li px 134 0.628389 7 Li pz - 129 0.273775 7 Li py 71 -0.270866 5 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194173D-02 - MO Center= 3.1D-01, -1.0D+00, 1.6D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.714615 7 Li s 73 12.859361 5 Li s - 103 -3.809517 6 Li px 132 -3.633411 7 Li px - 76 3.508833 5 Li pz 105 3.445056 6 Li pz - 127 -2.447749 7 Li s 69 2.341229 5 Li s - 134 1.874488 7 Li pz 11 -1.759429 1 Li px - - Vector 28 Occ=0.000000D+00 E=-5.171343D-02 - MO Center= 1.7D+00, 4.0D-01, 1.8D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.951491 5 Li s 102 -3.466186 6 Li s - 105 1.928618 6 Li pz 14 -1.680768 1 Li s - 150 -1.663142 8 H s 43 1.368667 3 H s - 98 -1.245719 6 Li s 104 -1.162085 6 Li py - 100 1.119352 6 Li py 76 1.095753 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.593790D-02 - MO Center= -1.8D+00, -4.2D-02, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.016871 1 Li s 102 -35.918261 6 Li s - 15 6.250988 1 Li px 17 6.048543 1 Li pz - 103 5.599636 6 Li px 105 5.455184 6 Li pz - 16 4.304147 1 Li py 73 -4.127621 5 Li s - 131 -3.801035 7 Li s 10 2.434191 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.306274D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.463136 1 Li s 73 -12.482625 5 Li s - 131 -12.222596 7 Li s 102 -10.876726 6 Li s - 74 3.760559 5 Li px 134 3.746063 7 Li pz - 10 2.470749 1 Li s 103 1.756361 6 Li px - 105 1.706149 6 Li pz 104 1.186609 6 Li py - - Vector 31 Occ=0.000000D+00 E=-4.027652D-02 - MO Center= 7.4D-01, -7.5D-01, 7.2D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.941116 1 Li s 102 -25.343769 6 Li s - 98 -5.882493 6 Li s 15 4.263720 1 Li px - 17 4.232950 1 Li pz 103 3.810927 6 Li px - 105 3.792774 6 Li pz 104 3.593839 6 Li py - 10 2.900191 1 Li s 53 2.497845 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.981140D-02 - MO Center= 3.3D-01, -1.1D+00, 3.0D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 14.273476 1 Li s 131 -14.229289 7 Li s - 73 -14.047461 5 Li s 102 13.599697 6 Li s - 76 -4.087919 5 Li pz 132 -4.074644 7 Li px - 10 1.967857 1 Li s 134 1.393631 7 Li pz - 74 1.286731 5 Li px 17 1.114058 1 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.578142D-02 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.586571 1 Li s 102 -5.075043 6 Li s - 16 -3.456045 1 Li py 75 2.444102 5 Li py - 133 2.441988 7 Li py 15 1.983074 1 Li px - 17 1.862274 1 Li pz 73 -1.326243 5 Li s - 131 -1.154206 7 Li s 12 1.097178 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.506548D-02 - MO Center= -5.9D-01, -1.6D+00, -5.7D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -73.990407 7 Li s 73 73.433993 5 Li s - 17 33.828321 1 Li pz 15 -33.256103 1 Li px - 134 11.636082 7 Li pz 74 -11.358608 5 Li px - 76 8.163260 5 Li pz 132 -8.075690 7 Li px - 105 3.989676 6 Li pz 103 -3.908167 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.437057D-02 - MO Center= -2.0D-01, -1.5D+00, -1.9D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.524526 5 Li s 131 -36.322773 7 Li s - 17 16.111636 1 Li pz 15 -15.876292 1 Li px - 74 -6.375607 5 Li px 134 6.388995 7 Li pz - 76 5.268311 5 Li pz 132 -5.144872 7 Li px - 33 -2.289508 2 H s 53 2.249573 4 H s - - Vector 36 Occ=0.000000D+00 E=-3.216566D-02 - MO Center= -8.1D-01, -1.7D+00, -8.3D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.347284 1 Li s 73 -29.680000 5 Li s - 131 -28.369208 7 Li s 102 21.316846 6 Li s - 74 6.537239 5 Li px 134 6.406452 7 Li pz - 76 -6.234740 5 Li pz 132 -6.003336 7 Li px - 103 -3.364148 6 Li px 105 -3.335740 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959484D-02 - MO Center= -3.4D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 61.762173 5 Li s 131 -61.949137 7 Li s - 17 34.439381 1 Li pz 15 -34.003988 1 Li px - 134 13.610375 7 Li pz 74 -13.527325 5 Li px - 76 4.182673 5 Li pz 105 -4.187534 6 Li pz - 132 -4.000215 7 Li px 103 3.921135 6 Li px - - Vector 38 Occ=0.000000D+00 E=-2.837836D-02 - MO Center= 1.9D+00, -4.1D-01, 1.8D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.140738 6 Li s 14 -13.837186 1 Li s - 98 -6.780503 6 Li s 33 5.812280 2 H s - 53 5.834942 4 H s 73 -4.740795 5 Li s - 103 -4.671593 6 Li px 105 -4.481900 6 Li pz - 104 -2.874711 6 Li py 131 -2.799213 7 Li s - - Vector 39 Occ=0.000000D+00 E=-2.671417D-02 - MO Center= -2.0D-02, -1.5D+00, -9.5D-03, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.055119 1 Li s 102 -11.606172 6 Li s - 131 -9.830077 7 Li s 73 -8.830606 5 Li s - 10 -7.169980 1 Li s 17 3.727452 1 Li pz - 15 3.228172 1 Li px 98 2.656464 6 Li s - 103 2.447716 6 Li px 105 2.308964 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.624709D-02 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.177780 5 Li s 127 -7.195686 7 Li s - 13 4.776533 1 Li pz 11 -4.700217 1 Li px - 130 3.095505 7 Li pz 70 -3.047467 5 Li px - 72 2.614460 5 Li pz 128 -2.573273 7 Li px - 15 -2.555407 1 Li px 17 2.567420 1 Li pz - - Vector 41 Occ=0.000000D+00 E=-7.839661D-03 - MO Center= 2.3D-02, -7.8D-01, 5.7D-04, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.840589 1 Li s 73 -10.288476 5 Li s - 131 -9.974308 7 Li s 102 8.951081 6 Li s - 98 4.610684 6 Li s 10 -3.343607 1 Li s - 33 -2.539961 2 H s 53 -2.549681 4 H s - 76 -2.483399 5 Li pz 132 -2.413928 7 Li px - - Vector 42 Occ=0.000000D+00 E= 4.014547D-03 - MO Center= -6.7D-02, -8.1D-01, -9.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.686102 6 Li s 14 -2.356737 1 Li s - 73 -1.060827 5 Li s 100 -1.015423 6 Li py - 131 -0.909453 7 Li s 103 -0.896680 6 Li px - 105 -0.877079 6 Li pz 98 0.868180 6 Li s - 150 -0.807245 8 H s 96 0.783976 6 Li py - - Vector 43 Occ=0.000000D+00 E= 8.858354D-03 - MO Center= -7.0D-01, -1.4D+00, -6.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.760400 6 Li s 14 -8.785380 1 Li s - 98 -7.696773 6 Li s 53 3.110766 4 H s - 33 3.075612 2 H s 73 -2.726495 5 Li s - 131 -2.548907 7 Li s 103 -2.397826 6 Li px - 105 -2.337147 6 Li pz 72 1.670035 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.449950D-02 - MO Center= 1.9D-01, -3.0D-01, 1.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.234176 1 Li s 102 -27.501618 6 Li s - 73 -6.852281 5 Li s 15 6.212798 1 Li px - 105 5.109894 6 Li pz 103 4.677218 6 Li px - 17 4.023251 1 Li pz 131 -3.872741 7 Li s - 10 -2.813478 1 Li s 16 2.689218 1 Li py - - Vector 45 Occ=0.000000D+00 E= 1.506183D-02 - MO Center= -8.7D-01, -1.8D+00, -8.8D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.344277 7 Li s 73 20.662451 5 Li s - 17 14.947371 1 Li pz 15 -14.001080 1 Li px - 134 4.928151 7 Li pz 74 -4.843781 5 Li px - 103 3.652534 6 Li px 105 -3.002697 6 Li pz - 13 -2.728753 1 Li pz 11 2.564920 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.618130D-02 - MO Center= -1.3D-01, -1.3D+00, -1.2D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 6.700620 7 Li s 102 -5.828695 6 Li s - 14 -5.588266 1 Li s 73 4.210838 5 Li s - 98 -2.051517 6 Li s 10 2.016246 1 Li s - 132 1.440091 7 Li px 71 -1.430315 5 Li py - 75 1.295436 5 Li py 129 1.179223 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.641697D-02 - MO Center= -5.7D-01, 5.4D-01, 5.9D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.712295 6 Li s 73 -13.821607 5 Li s - 131 -12.535844 7 Li s 14 10.023078 1 Li s - 98 5.121067 6 Li s 10 -4.789938 1 Li s - 76 -2.971148 5 Li pz 103 -2.689371 6 Li px - 132 -2.666270 7 Li px 105 -2.596174 6 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.582609D-02 - MO Center= -5.1D-01, -1.2D+00, -5.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.412430 6 Li s 14 -15.398402 1 Li s - 73 -7.857059 5 Li s 131 -7.837834 7 Li s - 98 -7.698957 6 Li s 10 6.957781 1 Li s - 103 -4.366734 6 Li px 105 -4.305425 6 Li pz - 15 -3.280865 1 Li px 17 -3.227336 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.769376D-02 - MO Center= 5.8D-02, -1.3D+00, 4.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.810726 6 Li s 131 -7.012335 7 Li s - 73 -4.906233 5 Li s 14 -3.334693 1 Li s - 105 -2.285736 6 Li pz 103 -2.022194 6 Li px - 104 -1.954393 6 Li py 132 -1.628844 7 Li px - 15 -1.596593 1 Li px 76 -1.553826 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.805314D-02 - MO Center= -5.6D-01, -1.5D+00, -6.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.425069 5 Li s 131 -12.141074 7 Li s - 17 7.185652 1 Li pz 15 -6.815632 1 Li px - 74 -3.464869 5 Li px 134 3.351558 7 Li pz - 11 2.308274 1 Li px 13 -2.315884 1 Li pz - 127 2.213372 7 Li s 69 -2.104811 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.825872D-02 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.726392 5 Li s 131 -37.751780 7 Li s - 17 15.754414 1 Li pz 15 -15.499085 1 Li px - 69 -9.746034 5 Li s 127 9.751886 7 Li s - 134 6.110555 7 Li pz 74 -6.021383 5 Li px - 13 -5.140620 1 Li pz 76 5.083332 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.312553D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.659339 1 Li s 131 -16.312858 7 Li s - 73 -16.177723 5 Li s 10 -5.627426 1 Li s - 98 -3.972610 6 Li s 134 3.769343 7 Li pz - 69 3.687615 5 Li s 74 3.698625 5 Li px - 127 3.696274 7 Li s 76 -2.773591 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.410338D-02 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.521267 1 Li s 73 -4.132172 5 Li s - 131 -3.929969 7 Li s 12 -2.361969 1 Li py - 16 2.161595 1 Li py 102 1.539194 6 Li s - 98 -1.407690 6 Li s 8 1.297094 1 Li py - 74 1.176542 5 Li px 134 1.148507 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.515164D-02 - MO Center= -2.4D-01, -1.6D+00, -2.9D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.308698 7 Li s 73 17.202492 5 Li s - 53 -9.760088 4 H s 33 9.372318 2 H s - 17 9.181412 1 Li pz 15 -9.034784 1 Li px - 134 2.714176 7 Li pz 74 -2.667276 5 Li px - 69 2.037896 5 Li s 13 -1.923124 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.842634D-02 - MO Center= -3.3D-01, -1.2D+00, -2.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.019861 5 Li s 131 -2.534200 7 Li s - 33 1.871472 2 H s 15 -1.549867 1 Li px - 17 1.540767 1 Li pz 87 -0.660290 5 Li dyz - 142 0.652584 7 Li dxy 53 -0.584557 4 H s - 113 -0.567023 6 Li dxy 11 0.561615 1 Li px - - Vector 56 Occ=0.000000D+00 E= 6.378260D-02 - MO Center= 2.1D-01, -6.3D-01, 1.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.753888 2 H s 53 9.605296 4 H s - 98 -9.189598 6 Li s 14 -7.375033 1 Li s - 10 6.895684 1 Li s 73 5.233314 5 Li s - 131 5.034571 7 Li s 69 -4.932167 5 Li s - 127 -4.940511 7 Li s 99 2.556588 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.410849D-02 - MO Center= -2.3D-01, 4.0D-01, -3.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.548827 1 Li s 33 -3.585041 2 H s - 53 -3.549548 4 H s 14 -2.714919 1 Li s - 150 2.279856 8 H s 43 -2.191140 3 H s - 11 2.172668 1 Li px 73 1.934361 5 Li s - 98 -1.902674 6 Li s 13 1.588674 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.482864D-02 - MO Center= -9.9D-01, -1.7D+00, -8.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.088832 5 Li s 127 -7.039132 7 Li s - 131 6.944093 7 Li s 73 -6.614597 5 Li s - 13 5.135766 1 Li pz 11 -4.814768 1 Li px - 17 -2.864742 1 Li pz 15 2.768997 1 Li px - 130 2.743424 7 Li pz 70 -2.667498 5 Li px - - Vector 59 Occ=0.000000D+00 E= 7.909116D-02 - MO Center= 2.0D-01, 5.7D-01, 2.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.469726 6 Li s 53 8.401391 4 H s - 33 8.036458 2 H s 98 -4.185505 6 Li s - 73 -3.297793 5 Li s 131 -3.107319 7 Li s - 69 -2.610386 5 Li s 10 -2.524645 1 Li s - 43 -2.452466 3 H s 127 -2.424242 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.027676D-02 - MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.093947 2 H s 53 -11.027595 4 H s - 127 -9.336686 7 Li s 69 9.260541 5 Li s - 13 4.553019 1 Li pz 11 -4.497011 1 Li px - 97 -2.489188 6 Li pz 95 2.442842 6 Li px - 130 2.229429 7 Li pz 70 -2.190786 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.904869D-02 - MO Center= -6.2D-01, -1.5D+00, -6.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.692699 5 Li dxy 145 -0.689899 7 Li dyz - 25 -0.484727 1 Li dxy 28 0.483461 1 Li dyz - 113 0.339746 6 Li dxy 116 -0.333560 6 Li dyz - 67 0.331123 5 Li py 125 -0.327109 7 Li py - 127 -0.320073 7 Li s 33 0.300373 2 H s - - Vector 62 Occ=0.000000D+00 E= 1.007183D-01 - MO Center= 7.7D-02, -1.2D-01, 5.6D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.517817 6 Li s 150 -2.109332 8 H s - 43 1.713614 3 H s 73 -1.437775 5 Li s - 10 -1.348179 1 Li s 98 1.350898 6 Li s - 131 -1.296294 7 Li s 149 1.228415 8 H s - 42 -1.025838 3 H s 12 -0.698551 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250412D-01 - MO Center= -1.1D-01, -1.2D+00, -6.0D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.077480 2 H s 53 5.578874 4 H s - 10 -2.485194 1 Li s 94 -2.428039 6 Li s - 102 -2.298905 6 Li s 98 -2.085996 6 Li s - 95 1.708322 6 Li px 124 -1.623033 7 Li px - 97 1.558537 6 Li pz 68 -1.527483 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.290016D-01 - MO Center= -3.0D-01, -1.4D+00, -4.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.804762 4 H s 33 6.188905 2 H s - 97 -1.534648 6 Li pz 11 1.391756 1 Li px - 95 1.362284 6 Li px 13 -1.320957 1 Li pz - 65 1.322772 5 Li s 68 1.278008 5 Li pz - 123 -1.199767 7 Li s 52 -1.126520 4 H s - - Vector 65 Occ=0.000000D+00 E= 1.421635D-01 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.706512 1 Li s 33 3.047027 2 H s - 53 2.965472 4 H s 10 -2.025870 1 Li s - 102 -1.694412 6 Li s 98 -1.021820 6 Li s - 73 -0.917490 5 Li s 131 -0.894331 7 Li s - 11 -0.732269 1 Li px 13 -0.703177 1 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.526910D-01 - MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.548200 6 Li s 73 -1.282301 5 Li s - 131 -1.230157 7 Li s 14 -0.896347 1 Li s - 84 -0.861964 5 Li dxy 145 -0.861467 7 Li dyz - 103 -0.555022 6 Li px 105 -0.548739 6 Li pz - 98 0.503765 6 Li s 144 -0.381695 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774624D-01 - MO Center= -4.1D-01, -1.4D+00, -3.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.935415 6 Li s 73 -0.997703 5 Li s - 131 -0.944850 7 Li s 87 -0.937937 5 Li dyz - 142 -0.939441 7 Li dxy 14 -0.858745 1 Li s - 145 0.722719 7 Li dyz 84 0.712921 5 Li dxy - 113 -0.466629 6 Li dxy 116 -0.439075 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.871532D-01 - MO Center= 2.2D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.048328 6 Li dyz 113 1.016361 6 Li dxy - 87 -0.687249 5 Li dyz 142 0.668330 7 Li dxy - 85 0.301852 5 Li dxz 86 -0.296449 5 Li dyy - 143 -0.293481 7 Li dxz 144 0.293740 7 Li dyy - 117 0.286693 6 Li dzz 112 -0.279840 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001562D-01 - MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.264823 5 Li s 127 2.234890 7 Li s - 53 -1.906559 4 H s 33 -1.843830 2 H s - 94 1.581508 6 Li s 14 -1.151936 1 Li s - 85 -1.072509 5 Li dxz 143 -1.061541 7 Li dxz - 10 -0.984320 1 Li s 97 -0.953124 6 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.140460D-01 - MO Center= -2.3D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 12.599076 4 H s 33 12.376043 2 H s - 98 -11.040745 6 Li s 14 -5.037940 1 Li s - 94 -3.865906 6 Li s 6 -3.024419 1 Li s - 102 2.985865 6 Li s 65 -2.611519 5 Li s - 123 -2.562770 7 Li s 69 -2.485236 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.239023D-01 - MO Center= 3.5D-01, -1.0D+00, 3.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.169898 1 Li s 98 -4.818386 6 Li s - 73 -2.429862 5 Li s 131 -2.333649 7 Li s - 53 1.913389 4 H s 33 1.813673 2 H s - 52 1.537617 4 H s 32 1.457181 2 H s - 127 1.272900 7 Li s 69 1.235427 5 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308749D-01 - MO Center= -6.4D-01, -1.6D+00, -6.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.296357 7 Li s 73 9.234670 5 Li s - 17 5.674031 1 Li pz 15 -5.571356 1 Li px - 134 1.833343 7 Li pz 74 -1.819955 5 Li px - 69 1.432589 5 Li s 127 -1.418378 7 Li s - 32 1.262920 2 H s 52 -1.223799 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.413273D-01 - MO Center= -5.4D-01, -1.5D+00, -5.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.259017 2 H s 53 -5.112176 4 H s - 69 2.401017 5 Li s 127 -2.406439 7 Li s - 32 1.498647 2 H s 52 -1.496850 4 H s - 95 1.169043 6 Li px 97 -1.157485 6 Li pz - 72 1.122134 5 Li pz 124 -1.111423 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.657586D-01 - MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.514084 6 Li s 14 -1.385356 1 Li s - 113 -1.152755 6 Li dxy 116 -1.115521 6 Li dyz - 25 -1.023489 1 Li dxy 28 -1.016267 1 Li dyz - 27 -0.804032 1 Li dyy 26 0.793880 1 Li dxz - 115 -0.700101 6 Li dyy 53 -0.683703 4 H s - - Vector 75 Occ=0.000000D+00 E= 2.758060D-01 - MO Center= -8.9D-01, -1.8D+00, -8.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.036766 4 H s 33 3.004629 2 H s - 52 -1.940362 4 H s 32 1.854393 2 H s - 28 1.109283 1 Li dyz 97 -1.093728 6 Li pz - 95 1.063789 6 Li px 25 -1.055441 1 Li dxy - 145 0.996248 7 Li dyz 84 -0.979566 5 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.789799D-01 - MO Center= -6.9D-01, -1.5D+00, -7.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.946965 4 H s 33 7.807818 2 H s - 52 -4.957463 4 H s 32 4.843127 2 H s - 97 -2.811811 6 Li pz 95 2.763350 6 Li px - 73 2.383299 5 Li s 131 -2.346997 7 Li s - 68 2.332785 5 Li pz 124 -2.284481 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.881783D-01 - MO Center= -3.8D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.802248 2 H s 53 5.795799 4 H s - 52 4.903979 4 H s 32 4.878484 2 H s - 10 -4.633133 1 Li s 94 -4.476332 6 Li s - 65 -2.957605 5 Li s 123 -2.915575 7 Li s - 68 -2.799512 5 Li pz 124 -2.769604 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.991610D-01 - MO Center= -1.2D-01, -1.2D+00, -1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.169649 1 Li s 102 -11.732925 6 Li s - 10 -4.976955 1 Li s 6 -4.588320 1 Li s - 94 4.441562 6 Li s 7 -3.892796 1 Li px - 9 -3.856710 1 Li pz 95 -3.821292 6 Li px - 97 -3.761945 6 Li pz 98 3.231796 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.156908D-01 - MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.236915 2 H s 53 -10.146098 4 H s - 127 -6.651551 7 Li s 69 6.608569 5 Li s - 32 5.301863 2 H s 52 -5.225860 4 H s - 123 -4.216567 7 Li s 65 4.178409 5 Li s - 124 -3.732699 7 Li px 68 3.701680 5 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.424754D-01 - MO Center= -3.5D-01, -3.0D-01, -3.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.636857 1 Li s 131 -5.263413 7 Li s - 73 -5.150400 5 Li s 123 3.478301 7 Li s - 65 3.420039 5 Li s 33 -3.145209 2 H s - 53 -3.042981 4 H s 127 3.018908 7 Li s - 69 2.953029 5 Li s 10 -2.768907 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.584133D-01 - MO Center= -2.7D-01, -9.0D-02, -2.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.050775 6 Li s 73 -4.177994 5 Li s - 131 -4.163112 7 Li s 53 -2.796131 4 H s - 33 -2.757106 2 H s 10 -2.002003 1 Li s - 14 1.807885 1 Li s 6 -1.793726 1 Li s - 94 -1.767622 6 Li s 69 1.702233 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.654876D-01 - MO Center= -1.9D-02, 1.4D+00, -1.9D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.004604 6 Li s 73 -5.119017 5 Li s - 131 -4.852079 7 Li s 33 3.761343 2 H s - 53 3.764071 4 H s 14 -3.492021 1 Li s - 98 -2.532421 6 Li s 103 -2.292280 6 Li px - 105 -2.256705 6 Li pz 42 1.307360 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746179D-01 - MO Center= -3.6D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.212247 1 Li s 73 -3.486125 5 Li s - 131 -3.344119 7 Li s 94 -2.920970 6 Li s - 98 -1.917441 6 Li s 102 1.694226 6 Li s - 10 1.503001 1 Li s 115 1.350549 6 Li dyy - 66 -1.221937 5 Li px 126 -1.213976 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818801D-01 - MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.298915 5 Li s 131 -12.335962 7 Li s - 33 5.623397 2 H s 53 -5.588571 4 H s - 17 5.333739 1 Li pz 15 -5.241367 1 Li px - 65 -2.402394 5 Li s 123 2.377974 7 Li s - 52 -2.210374 4 H s 32 2.191310 2 H s - - Vector 85 Occ=0.000000D+00 E= 3.882208D-01 - MO Center= 2.5D-01, -1.0D+00, 2.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.357025 6 Li s 96 -1.051760 6 Li py - 92 0.911977 6 Li py 100 0.658877 6 Li py - 131 -0.623955 7 Li s 125 -0.565592 7 Li py - 67 -0.549546 5 Li py 121 0.507314 7 Li py - 63 0.502266 5 Li py 14 -0.437594 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.900842D-01 - MO Center= -5.0D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.944884 6 Li s 14 -2.588614 1 Li s - 94 -1.301921 6 Li s 33 -1.114619 2 H s - 53 -1.118745 4 H s 66 1.055188 5 Li px - 126 1.052547 7 Li pz 15 -0.793187 1 Li px - 17 -0.743122 1 Li pz 115 0.707352 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935618D-01 - MO Center= 1.1D-01, -1.1D+00, 4.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.471937 4 H s 33 2.345435 2 H s - 73 1.187590 5 Li s 131 -1.155238 7 Li s - 13 -0.911179 1 Li pz 11 0.896474 1 Li px - 51 -0.728909 4 H s 88 0.719295 5 Li dzz - 31 0.713754 2 H s 101 -0.705186 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096424D-01 - MO Center= -4.9D-02, -1.2D+00, -1.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.006843 2 H s 53 1.002530 4 H s - 95 0.896883 6 Li px 97 0.871444 6 Li pz - 92 0.790255 6 Li py 100 0.742511 6 Li py - 96 -0.693294 6 Li py 67 0.682376 5 Li py - 125 0.658300 7 Li py 63 -0.626136 5 Li py - - Vector 89 Occ=0.000000D+00 E= 4.098086D-01 - MO Center= -7.7D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.095355 7 Li py 67 1.079311 5 Li py - 121 0.841695 7 Li py 63 -0.827050 5 Li py - 129 0.642557 7 Li py 71 -0.630237 5 Li py - 28 0.466776 1 Li dyz 25 -0.457985 1 Li dxy - 66 -0.346597 5 Li px 126 0.338818 7 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.136348D-01 - MO Center= 1.3D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.323855 4 H s 33 4.271217 2 H s - 26 3.171303 1 Li dxz 95 2.865687 6 Li px - 97 2.854405 6 Li pz 7 2.553545 1 Li px - 9 2.519124 1 Li pz 112 -2.528404 6 Li dxx - 117 -2.498727 6 Li dzz 102 -2.243255 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.321702D-01 - MO Center= -2.1D-01, -1.3D+00, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.695260 4 H s 33 5.608949 2 H s - 97 -3.109117 6 Li pz 95 3.088455 6 Li px - 52 -2.811532 4 H s 32 2.768827 2 H s - 69 2.523773 5 Li s 73 -2.526317 5 Li s - 127 -2.531184 7 Li s 131 2.535690 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.475272D-01 - MO Center= -5.5D-01, -8.2D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.832711 2 H s 53 6.781734 4 H s - 98 -4.336216 6 Li s 26 -4.025662 1 Li dxz - 68 -3.260728 5 Li pz 124 -3.247596 7 Li px - 88 -2.983408 5 Li dzz 141 -2.975701 7 Li dxx - 146 -2.675768 7 Li dzz 83 -2.618918 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530107D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.720750 1 Li py 33 -1.446699 2 H s - 53 -1.411563 4 H s 4 -1.212716 1 Li py - 12 -1.161459 1 Li py 98 0.978068 6 Li s - 16 0.735495 1 Li py 124 0.732878 7 Li px - 68 0.728294 5 Li pz 26 0.646485 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595540D-01 - MO Center= 8.2D-01, 4.1D+00, 8.5D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.277668 7 Li s 73 1.245981 5 Li s - 7 0.936571 1 Li px 9 -0.938544 1 Li pz - 52 -0.768339 4 H s 32 0.742703 2 H s - 13 0.477070 1 Li pz 11 -0.461992 1 Li px - 49 0.398448 3 H pz 47 -0.396102 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.734803D-01 - MO Center= -8.8D-01, -1.5D+00, -8.9D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.046324 5 Li s 131 -7.055582 7 Li s - 32 -5.278132 2 H s 52 5.294611 4 H s - 53 5.025533 4 H s 69 -5.033032 5 Li s - 127 5.034567 7 Li s 33 -4.973717 2 H s - 7 -4.074326 1 Li px 9 4.078038 1 Li pz - - Vector 96 Occ=0.000000D+00 E= 4.918058D-01 - MO Center= -2.7D-01, -1.1D-01, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.297380 1 Li dxx 29 3.310609 1 Li dzz - 95 2.467466 6 Li px 97 2.465154 6 Li pz - 7 2.446846 1 Li px 9 2.455520 1 Li pz - 102 2.364560 6 Li s 6 -1.917494 1 Li s - 112 -1.858876 6 Li dxx 117 -1.847786 6 Li dzz - - Vector 97 Occ=0.000000D+00 E= 5.093003D-01 - MO Center= 4.8D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.648785 6 Li s 33 -5.286694 2 H s - 53 -5.228141 4 H s 94 2.466176 6 Li s - 99 -1.832476 6 Li px 101 -1.791339 6 Li pz - 68 1.723465 5 Li pz 124 1.723732 7 Li px - 88 1.634949 5 Li dzz 141 1.629695 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781416D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586943 5 Li s 61 0.436783 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781269D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586944 7 Li s 119 0.436777 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771922D+00 - MO Center= 8.8D-01, -7.3D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434270 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751631D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432845 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418312D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246448 3 H s 148 0.247120 8 H s - 102 0.208692 6 Li s 42 0.199118 3 H s - 40 0.182370 3 H s 147 0.181764 8 H s - 149 0.178890 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899122D-01 - MO Center= -6.8D-02, -1.3D+00, -1.1D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.351553 4 H s 32 0.345187 2 H s - 51 0.166895 4 H s 31 0.164066 2 H s - 6 0.162508 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628826D-01 - MO Center= -9.9D-02, -1.3D+00, -7.3D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.373522 2 H s 52 -0.369062 4 H s - 31 0.186871 2 H s 51 -0.184484 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.580049D-01 - MO Center= -8.5D-01, -1.7D+00, -1.1D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.469519 5 Li s 127 0.451542 7 Li s - 65 0.426569 5 Li s 123 0.408567 7 Li s - 102 -0.326732 6 Li s 53 -0.216198 4 H s - 73 0.216655 5 Li s 33 -0.205394 2 H s - 131 0.189667 7 Li s 68 -0.185009 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.550072D-01 - MO Center= -1.0D+00, -1.7D+00, -7.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.537301 7 Li s 73 0.530594 5 Li s - 123 -0.424893 7 Li s 127 -0.411844 7 Li s - 65 0.407629 5 Li s 69 0.393883 5 Li s - 17 0.238971 1 Li pz 15 -0.236931 1 Li px - 33 0.232702 2 H s 53 -0.224760 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.445284D-01 - MO Center= 1.6D+00, -5.3D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.675399 6 Li s 14 -0.551330 1 Li s - 102 0.339928 6 Li s 94 0.320368 6 Li s - 10 -0.201137 1 Li s 6 -0.195655 1 Li s - 99 0.163620 6 Li px 101 0.157300 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.249726D-01 - MO Center= -2.1D-01, -1.8D+00, -2.5D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.481970 6 Li s 14 -0.427350 1 Li s - 98 -0.356977 6 Li s 100 0.321908 6 Li py - 33 0.235766 2 H s 53 0.231219 4 H s - 71 0.197705 5 Li py 129 0.194301 7 Li py - 10 -0.159618 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225732D-01 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999498 1 Li s 10 0.942347 1 Li s - 131 -0.418436 7 Li s 73 -0.405378 5 Li s - 33 -0.224722 2 H s 53 -0.224039 4 H s - 6 0.183132 1 Li s 70 -0.179389 5 Li px - 130 -0.178617 7 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.081331D-01 - MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.589511 2 H s 53 -0.591985 4 H s - 101 -0.462109 6 Li pz 99 0.450090 6 Li px - 73 -0.332000 5 Li s 131 0.322636 7 Li s - 70 0.311001 5 Li px 130 -0.309351 7 Li pz - 105 -0.194132 6 Li pz 103 0.191143 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036362D-01 - MO Center= -7.4D-01, -1.6D+00, -7.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.463938 5 Li py 129 -0.465419 7 Li py - 131 -0.252055 7 Li s 73 0.234426 5 Li s - 67 0.182245 5 Li py 125 -0.181281 7 Li py - 70 -0.152729 5 Li px - - Vector 15 Occ=0.000000D+00 E=-8.947165D-02 - MO Center= 1.3D-01, -7.2D-01, 1.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.187219 6 Li s 33 -1.423084 2 H s - 53 -1.424382 4 H s 14 -0.813406 1 Li s - 98 0.741616 6 Li s 100 -0.662337 6 Li py - 43 0.619331 3 H s 150 -0.551773 8 H s - 69 0.538079 5 Li s 127 0.536804 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.542235D-02 - MO Center= 4.8D-01, -8.9D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.598975 1 Li s 102 -1.190111 6 Li s - 100 -0.959519 6 Li py 98 0.923602 6 Li s - 12 0.398151 1 Li py 73 -0.370927 5 Li s - 104 -0.347594 6 Li py 131 -0.346054 7 Li s - 10 -0.302486 1 Li s 128 -0.288128 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.682400D-02 - MO Center= 3.7D-01, -8.8D-01, 4.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.801290 7 Li s 73 -2.047055 5 Li s - 53 1.506819 4 H s 33 -1.355304 2 H s - 17 -1.278963 1 Li pz 15 1.039324 1 Li px - 101 0.888577 6 Li pz 14 -0.871277 1 Li s - 99 -0.750987 6 Li px 134 -0.701142 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.651632D-02 - MO Center= 1.9D-01, 1.1D-01, 1.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.958892 1 Li s 73 -2.887267 5 Li s - 131 -2.197826 7 Li s 43 1.080665 3 H s - 150 -1.037538 8 H s 15 0.937114 1 Li px - 33 -0.751154 2 H s 102 -0.629645 6 Li s - 76 -0.620407 5 Li pz 17 0.598959 1 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.122208D-02 - MO Center= 8.8D-02, 5.1D-01, 7.6D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.246463 6 Li s 131 -1.738238 7 Li s - 73 -1.690633 5 Li s 14 0.881006 1 Li s - 12 -0.651342 1 Li py 150 0.647645 8 H s - 132 -0.519333 7 Li px 76 -0.513361 5 Li pz - 103 -0.509076 6 Li px 105 -0.502863 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.707870D-02 - MO Center= 8.7D-01, -3.6D-01, 8.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.401084 6 Li s 131 -1.025949 7 Li s - 73 -0.954239 5 Li s 12 0.927381 1 Li py - 150 0.755747 8 H s 98 -0.741557 6 Li s - 43 -0.580128 3 H s 16 0.523947 1 Li py - 129 -0.476744 7 Li py 71 -0.474020 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.035927D-02 - MO Center= 1.1D-01, -1.6D+00, 8.6D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.183211 1 Li s 102 -2.576426 6 Li s - 53 -1.664107 4 H s 33 -1.649921 2 H s - 98 1.656926 6 Li s 43 -1.151012 3 H s - 150 0.887709 8 H s 105 0.675601 6 Li pz - 103 0.658962 6 Li px 17 0.596306 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-5.596185D-02 - MO Center= 3.9D-01, -8.6D-01, 3.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.702827 5 Li s 131 -7.692375 7 Li s - 105 1.764021 6 Li pz 103 -1.746711 6 Li px - 76 1.598719 5 Li pz 132 -1.589382 7 Li px - 69 1.506855 5 Li s 127 -1.506648 7 Li s - 17 1.434910 1 Li pz 15 -1.425639 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428096D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.008824 7 Li s 73 1.814101 5 Li s - 102 -1.455246 6 Li s 14 -1.364981 1 Li s - 17 -0.459876 1 Li pz 69 -0.429613 5 Li s - 15 -0.424847 1 Li px 127 -0.393704 7 Li s - 10 0.356671 1 Li s 33 0.354977 2 H s - - Vector 24 Occ=0.000000D+00 E=-4.962716D-02 - MO Center= -1.0D+00, -1.8D+00, -1.4D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.445037 7 Li s 73 9.341885 5 Li s - 17 2.919196 1 Li pz 15 -2.754288 1 Li px - 76 2.194965 5 Li pz 132 -2.200833 7 Li px - 69 1.803485 5 Li s 127 -1.729236 7 Li s - 74 -1.589696 5 Li px 134 1.566882 7 Li pz - - Vector 25 Occ=0.000000D+00 E=-4.927312D-02 - MO Center= -6.4D-01, -9.1D-01, -3.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.924867 1 Li s 102 -2.694384 6 Li s - 150 1.784238 8 H s 43 -1.700612 3 H s - 10 -1.518333 1 Li s 73 -1.144890 5 Li s - 15 0.899882 1 Li px 104 0.713214 6 Li py - 127 0.605783 7 Li s 134 -0.490776 7 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.642353D-02 - MO Center= -4.6D-02, -4.7D-01, 1.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.465242 1 Li s 131 -7.728339 7 Li s - 73 -4.508841 5 Li s 102 -3.739361 6 Li s - 10 2.877448 1 Li s 17 2.017681 1 Li pz - 150 1.911513 8 H s 134 1.788745 7 Li pz - 43 -1.766297 3 H s 132 -1.411678 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.599664D-02 - MO Center= 5.3D-01, -1.3D+00, 4.6D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.719036 5 Li s 131 -18.454718 7 Li s - 15 -6.654364 1 Li px 17 6.417792 1 Li pz - 74 -3.219641 5 Li px 134 2.978762 7 Li pz - 76 2.771714 5 Li pz 103 -2.522420 6 Li px - 105 2.501407 6 Li pz 132 -2.474550 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.311772D-02 - MO Center= -8.1D-01, -1.2D+00, -7.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.353666 7 Li s 73 7.082593 5 Li s - 17 2.943911 1 Li pz 15 -2.847099 1 Li px - 134 1.683809 7 Li pz 74 -1.626700 5 Li px - 133 -0.932083 7 Li py 75 0.916403 5 Li py - 132 -0.682122 7 Li px 76 0.649172 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.100505D-02 - MO Center= -1.6D-01, 2.1D-01, -1.5D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.678578 1 Li s 102 -32.526386 6 Li s - 103 5.798715 6 Li px 105 5.707563 6 Li pz - 10 5.471275 1 Li s 15 4.919813 1 Li px - 17 4.894604 1 Li pz 131 -4.161004 7 Li s - 73 -3.994897 5 Li s 16 3.650995 1 Li py - - Vector 30 Occ=0.000000D+00 E=-3.633757D-02 - MO Center= -5.9D-01, -6.3D-01, -6.0D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.133743 1 Li s 131 -9.714588 7 Li s - 73 -9.402245 5 Li s 102 5.953544 6 Li s - 10 2.202155 1 Li s 132 -1.950412 7 Li px - 76 -1.939887 5 Li pz 43 1.629024 3 H s - 127 -1.573515 7 Li s 69 -1.555865 5 Li s - - Vector 31 Occ=0.000000D+00 E=-3.427680D-02 - MO Center= -3.5D-01, -2.3D+00, -3.7D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.763659 1 Li s 102 -24.535931 6 Li s - 98 -5.677833 6 Li s 15 3.796508 1 Li px - 17 3.784120 1 Li pz 104 3.584823 6 Li py - 103 3.327818 6 Li px 105 3.308475 6 Li pz - 10 2.290080 1 Li s 33 2.117002 2 H s - - Vector 32 Occ=0.000000D+00 E=-3.238054D-02 - MO Center= -9.7D-01, -1.8D+00, -9.9D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.681394 6 Li s 131 -13.111280 7 Li s - 73 -12.935284 5 Li s 14 7.854390 1 Li s - 76 -4.514968 5 Li pz 132 -4.502657 7 Li px - 103 -2.595407 6 Li px 105 -2.559713 6 Li pz - 98 -1.760139 6 Li s 104 -1.569892 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.820679D-02 - MO Center= -6.7D-01, -1.3D+00, -7.0D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.032427 1 Li s 102 -6.957515 6 Li s - 16 -3.715870 1 Li py 15 2.549290 1 Li px - 75 2.465032 5 Li py 133 2.430298 7 Li py - 17 2.097059 1 Li pz 73 -1.928421 5 Li s - 105 1.383357 6 Li pz 103 1.329921 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.748554D-02 - MO Center= 8.7D-01, -8.8D-01, 7.9D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.472051 5 Li s 131 -8.151661 7 Li s - 17 6.876734 1 Li pz 15 -6.806328 1 Li px - 105 -4.758427 6 Li pz 103 4.611319 6 Li px - 74 -4.298891 5 Li px 134 4.185956 7 Li pz - 33 -1.641699 2 H s 53 1.582084 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.621415D-02 - MO Center= 1.1D+00, -1.0D+00, 1.1D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.911918 6 Li s 98 -7.634496 6 Li s - 33 4.781449 2 H s 53 4.753280 4 H s - 14 -4.022153 1 Li s 10 3.050716 1 Li s - 73 -2.884282 5 Li s 69 -2.706986 5 Li s - 103 -2.716998 6 Li px 105 -2.712115 6 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.563110D-02 - MO Center= -1.7D+00, -2.3D+00, -1.8D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 52.158234 5 Li s 131 -51.622113 7 Li s - 17 20.875285 1 Li pz 15 -20.700508 1 Li px - 74 -8.130594 5 Li px 134 8.109597 7 Li pz - 76 7.989106 5 Li pz 132 -7.760438 7 Li px - 103 -3.515910 6 Li px 105 3.407036 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.407128D-02 - MO Center= 2.2D-01, -1.4D+00, 3.6D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.144540 1 Li s 131 -19.912791 7 Li s - 73 -17.466867 5 Li s 102 -7.748340 6 Li s - 134 4.984733 7 Li pz 10 -4.650854 1 Li s - 74 4.479554 5 Li px 132 -3.623749 7 Li px - 76 -3.349609 5 Li pz 17 3.300807 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.204121D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.812588 6 Li s 73 -18.895154 5 Li s - 131 -17.879406 7 Li s 14 11.096767 1 Li s - 74 4.724784 5 Li px 134 4.602135 7 Li pz - 103 -4.338598 6 Li px 105 -4.295920 6 Li pz - 17 -3.735174 1 Li pz 76 -3.511078 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.827714D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 77.824674 5 Li s 131 -77.951206 7 Li s - 17 40.780355 1 Li pz 15 -40.124597 1 Li px - 134 15.146162 7 Li pz 74 -15.011012 5 Li px - 76 6.353153 5 Li pz 132 -6.135465 7 Li px - 75 -2.655382 5 Li py 133 2.599512 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.094279D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 24.868574 5 Li s 131 -24.899310 7 Li s - 17 13.724186 1 Li pz 15 -13.522046 1 Li px - 69 5.960560 5 Li s 127 -5.981930 7 Li s - 13 4.718727 1 Li pz 11 -4.653579 1 Li px - 134 3.744948 7 Li pz 74 -3.725627 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.211290D-03 - MO Center= -1.0D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.937012 1 Li s 73 -14.722730 5 Li s - 131 -14.435222 7 Li s 98 6.053564 6 Li s - 10 -4.467847 1 Li s 102 -3.579957 6 Li s - 74 3.013326 5 Li px 134 3.001658 7 Li pz - 15 2.979209 1 Li px 76 -2.972973 5 Li pz - - Vector 42 Occ=0.000000D+00 E=-7.870986D-04 - MO Center= -1.1D-01, -1.9D+00, -1.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.672169 1 Li s 73 -2.519548 5 Li s - 131 -2.473574 7 Li s 16 1.334442 1 Li py - 12 -0.794669 1 Li py 104 0.797932 6 Li py - 150 -0.745901 8 H s 98 0.738168 6 Li s - 100 -0.729215 6 Li py 71 -0.651729 5 Li py - - Vector 43 Occ=0.000000D+00 E= 8.524721D-03 - MO Center= -9.1D-01, -1.1D+00, -8.8D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.865277 1 Li s 102 -9.050984 6 Li s - 10 3.658319 1 Li s 98 2.739112 6 Li s - 53 -2.037171 4 H s 33 -2.010205 2 H s - 103 1.599654 6 Li px 105 1.577784 6 Li pz - 131 -1.520648 7 Li s 72 -1.457794 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247802D-02 - MO Center= -7.0D-01, -1.8D+00, -7.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.855226 5 Li s 131 -1.805485 7 Li s - 129 1.397668 7 Li py 71 -1.380086 5 Li py - 17 1.243310 1 Li pz 15 -1.069023 1 Li px - 67 0.922846 5 Li py 125 -0.925548 7 Li py - 75 0.815932 5 Li py 133 -0.780218 7 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304957D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.288519 5 Li s 131 -16.222378 7 Li s - 17 12.634581 1 Li pz 15 -12.516077 1 Li px - 74 -3.673940 5 Li px 134 3.660107 7 Li pz - 105 -3.298848 6 Li pz 103 3.161720 6 Li px - 127 -3.175690 7 Li s 69 3.131196 5 Li s - - Vector 46 Occ=0.000000D+00 E= 1.576147D-02 - MO Center= 2.6D-01, -2.1D-01, 2.8D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.383469 1 Li s 102 -16.774627 6 Li s - 131 -11.414902 7 Li s 73 -11.061391 5 Li s - 17 4.168862 1 Li pz 15 4.031425 1 Li px - 98 -3.773982 6 Li s 103 3.445008 6 Li px - 69 3.359370 5 Li s 105 3.365116 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.859102D-02 - MO Center= 1.5D-01, 1.1D+00, 1.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.501710 6 Li s 73 -20.493785 5 Li s - 131 -19.797703 7 Li s 14 10.972121 1 Li s - 103 -4.520811 6 Li px 105 -4.485005 6 Li pz - 76 -4.315665 5 Li pz 132 -4.165690 7 Li px - 74 3.005597 5 Li px 134 2.971642 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.181623D-02 - MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.169712 6 Li s 14 -31.421672 1 Li s - 98 -9.183051 6 Li s 10 6.174591 1 Li s - 103 -5.862923 6 Li px 105 -5.748353 6 Li pz - 15 -5.006491 1 Li px 17 -4.870497 1 Li pz - 131 -3.746388 7 Li s 73 -3.607285 5 Li s - - Vector 49 Occ=0.000000D+00 E= 2.710291D-02 - MO Center= 1.9D-01, -1.3D+00, 1.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.945931 6 Li s 73 -7.577147 5 Li s - 131 -7.242942 7 Li s 105 -2.303918 6 Li pz - 103 -2.263668 6 Li px 104 -2.023464 6 Li py - 76 -1.956912 5 Li pz 132 -1.872538 7 Li px - 14 -1.467942 1 Li s 99 -1.435126 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.951499D-02 - MO Center= -4.7D-01, -1.5D+00, -4.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -26.046389 7 Li s 73 25.806938 5 Li s - 17 9.675991 1 Li pz 15 -9.536597 1 Li px - 69 -5.151529 5 Li s 127 5.126597 7 Li s - 76 4.152204 5 Li pz 132 -4.150275 7 Li px - 134 3.233455 7 Li pz 74 -3.128970 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.159779D-02 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.474535 5 Li s 131 -45.414828 7 Li s - 17 22.314717 1 Li pz 15 -21.910132 1 Li px - 134 8.639325 7 Li pz 74 -8.574080 5 Li px - 69 -7.792182 5 Li s 127 7.820414 7 Li s - 13 -6.476767 1 Li pz 11 6.367824 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.111309D-02 - MO Center= -6.5D-01, -1.7D+00, -6.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.367360 1 Li py 16 -2.081537 1 Li py - 14 1.559986 1 Li s 8 -1.269772 1 Li py - 75 0.893185 5 Li py 133 0.896283 7 Li py - 100 -0.859458 6 Li py 131 -0.854801 7 Li s - 71 -0.834573 5 Li py 129 -0.836401 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.418398D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.866656 1 Li s 73 -13.995565 5 Li s - 131 -14.043103 7 Li s 10 -5.060764 1 Li s - 98 -5.064428 6 Li s 53 3.538326 4 H s - 134 3.540172 7 Li pz 33 3.488445 2 H s - 74 3.495395 5 Li px 127 2.656295 7 Li s - - Vector 54 Occ=0.000000D+00 E= 5.330859D-02 - MO Center= -1.5D-01, -1.6D+00, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.578431 4 H s 131 3.410586 7 Li s - 73 -2.275109 5 Li s 69 -1.777801 5 Li s - 17 -1.603520 1 Li pz 15 1.540359 1 Li px - 33 -1.468131 2 H s 14 -1.039051 1 Li s - 98 -0.981058 6 Li s 10 0.778366 1 Li s - - Vector 55 Occ=0.000000D+00 E= 5.680652D-02 - MO Center= -5.6D-02, -1.1D+00, 4.0D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -10.000173 6 Li s 33 9.290154 2 H s - 53 8.689601 4 H s 10 8.382290 1 Li s - 14 -8.131327 1 Li s 73 5.910702 5 Li s - 131 5.296395 7 Li s 127 -4.807044 7 Li s - 69 -4.485828 5 Li s 102 -2.781023 6 Li s - - Vector 56 Occ=0.000000D+00 E= 6.022047D-02 - MO Center= -4.1D-01, -1.2D+00, -4.0D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.279756 4 H s 33 11.205978 2 H s - 73 11.185322 5 Li s 131 -11.192531 7 Li s - 17 6.871458 1 Li pz 15 -6.757525 1 Li px - 69 6.273787 5 Li s 127 -6.294110 7 Li s - 72 2.444366 5 Li pz 128 -2.429557 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.073191D-02 - MO Center= -3.9D-01, 8.1D-02, -4.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.414979 4 H s 33 6.269145 2 H s - 10 -4.045463 1 Li s 14 2.776581 1 Li s - 69 -2.186221 5 Li s 127 -2.107616 7 Li s - 150 -2.031812 8 H s 43 2.001173 3 H s - 11 -1.819397 1 Li px 13 -1.799665 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.633784D-02 - MO Center= 1.7D-01, 4.8D-01, 2.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.128335 6 Li s 53 8.077033 4 H s - 33 7.715781 2 H s 98 -3.835971 6 Li s - 73 -3.718896 5 Li s 131 -3.597412 7 Li s - 69 -2.741577 5 Li s 127 -2.512782 7 Li s - 43 -2.459183 3 H s 10 -2.313546 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.418290D-02 - MO Center= -5.2D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.007099 2 H s 53 -6.870204 4 H s - 131 -5.685312 7 Li s 73 5.546470 5 Li s - 17 2.789431 1 Li pz 15 -2.752140 1 Li px - 68 1.524332 5 Li pz 65 1.500742 5 Li s - 124 -1.501115 7 Li px 123 -1.493268 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.189769D-02 - MO Center= -3.3D-01, -1.4D+00, -3.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.196299 7 Li s 69 10.098568 5 Li s - 33 7.567540 2 H s 53 -7.347631 4 H s - 13 6.254121 1 Li pz 11 -6.147681 1 Li px - 131 5.374663 7 Li s 73 -5.289238 5 Li s - 130 3.020405 7 Li pz 70 -2.969151 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.548657D-02 - MO Center= 7.5D-02, 5.9D-01, 7.4D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.363031 6 Li s 150 -2.637619 8 H s - 43 2.245624 3 H s 98 2.217505 6 Li s - 53 -1.759254 4 H s 73 -1.723339 5 Li s - 149 1.577621 8 H s 10 -1.416411 1 Li s - 42 -1.401132 3 H s 69 1.182274 5 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007473D-01 - MO Center= -7.3D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.780170 5 Li dxy 145 -0.775696 7 Li dyz - 28 0.380170 1 Li dyz 25 -0.370973 1 Li dxy - 127 -0.332835 7 Li s 86 0.305759 5 Li dyy - 69 0.300087 5 Li s 144 -0.298631 7 Li dyy - 143 0.293569 7 Li dxz 85 -0.287419 5 Li dxz - - Vector 63 Occ=0.000000D+00 E= 1.260954D-01 - MO Center= 2.5D-02, -1.2D+00, 7.6D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.926907 2 H s 53 -3.893275 4 H s - 10 3.632876 1 Li s 94 1.975702 6 Li s - 102 1.759330 6 Li s 14 -1.487041 1 Li s - 95 -1.466209 6 Li px 97 -1.428753 6 Li pz - 124 1.209218 7 Li px 68 1.198794 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.338222D-01 - MO Center= -4.2D-01, -1.5D+00, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.330030 4 H s 33 4.242214 2 H s - 13 -2.629894 1 Li pz 11 2.603513 1 Li px - 69 -2.220217 5 Li s 127 2.192501 7 Li s - 70 1.096768 5 Li px 130 -1.088003 7 Li pz - 65 1.014202 5 Li s 123 -0.990557 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400716D-01 - MO Center= -8.1D-01, -1.7D+00, -7.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.909733 4 H s 33 3.854106 2 H s - 10 -2.253361 1 Li s 14 1.412751 1 Li s - 98 -1.096359 6 Li s 94 -1.014075 6 Li s - 11 -0.938297 1 Li px 127 -0.875592 7 Li s - 13 -0.837218 1 Li pz 145 -0.800450 7 Li dyz - - Vector 66 Occ=0.000000D+00 E= 1.440067D-01 - MO Center= -7.8D-01, -1.6D+00, -7.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.990865 6 Li s 73 -1.476717 5 Li s - 131 -1.409480 7 Li s 14 -0.974357 1 Li s - 53 -0.864850 4 H s 33 -0.817003 2 H s - 84 -0.748913 5 Li dxy 145 -0.747886 7 Li dyz - 98 0.701140 6 Li s 103 -0.619915 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.672273D-01 - MO Center= -4.7D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.601423 6 Li s 73 -0.965119 5 Li s - 131 -0.920837 7 Li s 87 -0.906058 5 Li dyz - 142 -0.900985 7 Li dxy 145 0.768107 7 Li dyz - 84 0.755802 5 Li dxy 14 -0.587256 1 Li s - 43 -0.438442 3 H s 113 -0.425622 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834486D-01 - MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.078373 6 Li dyz 113 1.053975 6 Li dxy - 87 -0.681857 5 Li dyz 142 0.672747 7 Li dxy - 117 0.305315 6 Li dzz 112 -0.295439 6 Li dxx - 86 -0.274529 5 Li dyy 144 0.274188 7 Li dyy - 85 0.270792 5 Li dxz 143 -0.265109 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983486D-01 - MO Center= -2.6D-01, -1.4D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.372177 6 Li s 33 -2.302497 2 H s - 53 -2.287417 4 H s 69 -1.544663 5 Li s - 102 -1.515890 6 Li s 127 -1.517706 7 Li s - 99 -1.344396 6 Li px 101 -1.322537 6 Li pz - 14 1.228610 1 Li s 85 1.146343 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141962D-01 - MO Center= -2.3D-01, -1.4D+00, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 12.450764 4 H s 33 12.176795 2 H s - 98 -9.314031 6 Li s 14 -5.593840 1 Li s - 94 -3.957218 6 Li s 69 -3.447257 5 Li s - 127 -3.361039 7 Li s 6 -2.853812 1 Li s - 65 -2.622572 5 Li s 123 -2.556151 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.244482D-01 - MO Center= 3.2D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.952905 6 Li s 14 -4.425414 1 Li s - 53 -3.418352 4 H s 33 -3.225477 2 H s - 73 2.175872 5 Li s 131 2.126432 7 Li s - 52 -1.664110 4 H s 32 -1.554198 2 H s - 94 1.287355 6 Li s 99 -1.290853 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.346262D-01 - MO Center= -2.8D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.273968 7 Li s 73 6.226245 5 Li s - 17 4.589020 1 Li pz 15 -4.511939 1 Li px - 69 2.846400 5 Li s 127 -2.851241 7 Li s - 33 2.405908 2 H s 53 -2.264680 4 H s - 32 1.583860 2 H s 52 -1.522912 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.457347D-01 - MO Center= -9.2D-01, -1.7D+00, -9.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.705497 2 H s 53 -6.579422 4 H s - 73 -5.119034 5 Li s 131 5.099565 7 Li s - 69 2.772372 5 Li s 127 -2.780757 7 Li s - 17 -2.052343 1 Li pz 15 2.004021 1 Li px - 52 -1.988777 4 H s 32 1.951178 2 H s - - Vector 74 Occ=0.000000D+00 E= 2.540623D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.549349 6 Li s 14 -1.242782 1 Li s - 113 -1.100959 6 Li dxy 116 -1.077080 6 Li dyz - 25 -1.066941 1 Li dxy 28 -1.056379 1 Li dyz - 26 0.816295 1 Li dxz 27 -0.802533 1 Li dyy - 98 0.766709 6 Li s 115 -0.755264 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.764637D-01 - MO Center= -7.9D-02, -1.2D+00, -1.3D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.876276 1 Li s 94 5.314186 6 Li s - 53 -5.246619 4 H s 52 -5.073660 4 H s - 33 -4.892801 2 H s 32 -4.799337 2 H s - 102 -3.390487 6 Li s 97 -3.363179 6 Li pz - 95 -3.282247 6 Li px 68 3.264060 5 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.779479D-01 - MO Center= -9.7D-01, -1.8D+00, -9.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.845374 2 H s 53 -2.608095 4 H s - 32 1.871704 2 H s 52 -1.694395 4 H s - 28 1.175226 1 Li dyz 25 -1.134333 1 Li dxy - 95 1.071614 6 Li px 127 -1.004371 7 Li s - 97 -0.941758 6 Li pz 124 -0.939218 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.809554D-01 - MO Center= -8.3D-01, -1.7D+00, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.856588 2 H s 53 -8.754187 4 H s - 32 5.663745 2 H s 52 -5.555653 4 H s - 95 3.250680 6 Li px 127 -3.224998 7 Li s - 97 -3.170725 6 Li pz 69 3.139055 5 Li s - 124 -3.014157 7 Li px 68 2.929333 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.998725D-01 - MO Center= -4.5D-01, -1.4D+00, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.724051 1 Li s 102 -11.659137 6 Li s - 10 -5.635743 1 Li s 6 -4.804749 1 Li s - 7 -3.761842 1 Li px 9 -3.728046 1 Li pz - 94 2.976916 6 Li s 95 -2.973719 6 Li px - 97 -2.935344 6 Li pz 98 2.820057 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125329D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.851299 2 H s 53 -6.798507 4 H s - 127 -6.075070 7 Li s 69 6.034631 5 Li s - 73 -5.316395 5 Li s 131 5.328425 7 Li s - 123 -3.654296 7 Li s 65 3.614937 5 Li s - 32 3.415334 2 H s 52 -3.367890 4 H s - - Vector 80 Occ=0.000000D+00 E= 3.315259D-01 - MO Center= -3.6D-01, -7.7D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.712395 1 Li s 73 -6.395846 5 Li s - 131 -6.412121 7 Li s 10 -2.695891 1 Li s - 65 2.490539 5 Li s 123 2.500793 7 Li s - 26 2.005279 1 Li dxz 69 1.842648 5 Li s - 127 1.843737 7 Li s 102 1.682738 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.616626D-01 - MO Center= -1.8D-01, -1.6D-01, -2.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.729496 6 Li s 14 -6.124690 1 Li s - 53 5.555882 4 H s 33 4.784715 2 H s - 98 -3.086816 6 Li s 73 -2.375108 5 Li s - 69 -1.949673 5 Li s 127 -1.897859 7 Li s - 105 -1.728583 6 Li pz 103 -1.686237 6 Li px - - Vector 82 Occ=0.000000D+00 E= 3.621186D-01 - MO Center= -2.0D-01, -1.8D-01, -2.2D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.704512 6 Li s 131 -3.368773 7 Li s - 73 -2.874917 5 Li s 33 1.330961 2 H s - 98 -1.273735 6 Li s 103 -1.240862 6 Li px - 105 -1.186490 6 Li pz 14 -1.052331 1 Li s - 53 1.004899 4 H s 94 -0.951685 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.631310D-01 - MO Center= 2.4D-01, 9.7D-01, 2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.787701 6 Li s 73 -6.932539 5 Li s - 131 -4.460075 7 Li s 14 2.210755 1 Li s - 10 -2.070676 1 Li s 33 -1.897750 2 H s - 94 -1.657638 6 Li s 6 -1.582973 1 Li s - 105 -1.485132 6 Li pz 76 -1.404700 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.639856D-01 - MO Center= -3.2D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.619047 7 Li s 73 12.576781 5 Li s - 33 7.812647 2 H s 53 -7.581476 4 H s - 15 -5.887296 1 Li px 17 5.830875 1 Li pz - 52 -3.223547 4 H s 32 3.165964 2 H s - 95 2.609786 6 Li px 97 -2.479363 6 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.715476D-01 - MO Center= -7.0D-01, -1.6D+00, -6.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.592822 1 Li s 10 2.441358 1 Li s - 94 -2.399123 6 Li s 102 -2.223664 6 Li s - 98 -2.014812 6 Li s 33 1.341011 2 H s - 6 1.200067 1 Li s 53 1.144278 4 H s - 127 -1.092003 7 Li s 69 -1.073600 5 Li s - - Vector 86 Occ=0.000000D+00 E= 3.732742D-01 - MO Center= -8.0D-01, -1.6D+00, -7.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.165137 7 Li py 67 1.157000 5 Li py - 121 0.832777 7 Li py 63 -0.825252 5 Li py - 129 0.711971 7 Li py 71 -0.706413 5 Li py - 28 0.537528 1 Li dyz 25 -0.526943 1 Li dxy - 124 0.327790 7 Li px 66 -0.321696 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866966D-01 - MO Center= -6.7D-01, -1.6D+00, -5.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.564437 6 Li s 53 -2.762755 4 H s - 33 -2.663906 2 H s 94 -1.936482 6 Li s - 131 -1.852662 7 Li s 73 -1.823235 5 Li s - 115 1.608452 6 Li dyy 117 1.538222 6 Li dzz - 112 1.517529 6 Li dxx 127 1.220291 7 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890546D-01 - MO Center= 7.2D-02, -1.2D+00, -5.4D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.761849 4 H s 33 2.708033 2 H s - 13 -0.921039 1 Li pz 11 0.868727 1 Li px - 51 -0.704460 4 H s 31 0.688869 2 H s - 101 -0.636169 6 Li pz 88 0.619293 5 Li dzz - 66 -0.595217 5 Li px 99 0.597486 6 Li px - - Vector 89 Occ=0.000000D+00 E= 3.931848D-01 - MO Center= 6.6D-01, -7.3D-01, 6.3D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.441005 6 Li py 102 -1.149670 6 Li s - 92 -1.111990 6 Li py 100 -1.024440 6 Li py - 104 0.559732 6 Li py 131 0.562310 7 Li s - 73 0.543516 5 Li s 95 -0.489791 6 Li px - 97 -0.466366 6 Li pz 8 -0.444963 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126384D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.657290 1 Li py 12 -1.227643 1 Li py - 4 -1.186428 1 Li py 16 0.778223 1 Li py - 7 -0.439295 1 Li px 9 -0.417207 1 Li pz - 75 -0.389899 5 Li py 133 -0.390540 7 Li py - 71 0.366086 5 Li py 129 0.367444 7 Li py - - Vector 91 Occ=0.000000D+00 E= 4.152204D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.810690 4 H s 33 5.750986 2 H s - 98 -3.438074 6 Li s 95 2.669542 6 Li px - 97 2.663422 6 Li pz 68 -2.197538 5 Li pz - 124 -2.171876 7 Li px 88 -2.137655 5 Li dzz - 141 -2.118741 7 Li dxx 112 -2.004209 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.255486D-01 - MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.325373 2 H s 53 -5.283252 4 H s - 95 3.052337 6 Li px 97 -3.064794 6 Li pz - 32 2.752163 2 H s 52 -2.748421 4 H s - 73 -2.247540 5 Li s 127 -2.256707 7 Li s - 69 2.230055 5 Li s 131 2.222583 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.437404D-01 - MO Center= -6.0D-01, -1.1D+00, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -5.695112 2 H s 53 -5.667016 4 H s - 26 5.200623 1 Li dxz 98 4.041697 6 Li s - 68 2.974950 5 Li pz 124 2.957966 7 Li px - 88 2.496374 5 Li dzz 141 2.481907 7 Li dxx - 146 2.429301 7 Li dzz 102 -2.416448 6 Li s - - Vector 94 Occ=0.000000D+00 E= 4.592394D-01 - MO Center= 7.6D-01, 3.9D+00, 7.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266896 1 Li px 9 -1.266122 1 Li pz - 52 -1.220988 4 H s 32 1.214493 2 H s - 13 0.804162 1 Li pz 11 -0.787675 1 Li px - 53 -0.764149 4 H s 33 0.663461 2 H s - 131 -0.660862 7 Li s 73 0.620793 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.698611D-01 - MO Center= -8.1D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.038318 5 Li s 131 -7.057141 7 Li s - 53 5.184959 4 H s 69 -5.176557 5 Li s - 127 5.175484 7 Li s 33 -5.121204 2 H s - 32 -5.091628 2 H s 52 5.100381 4 H s - 9 4.072110 1 Li pz 7 -4.044092 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.873950D-01 - MO Center= -4.0D-01, -5.6D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.351904 1 Li dxx 29 3.359338 1 Li dzz - 95 2.422694 6 Li px 97 2.399875 6 Li pz - 7 2.308351 1 Li px 9 2.286033 1 Li pz - 6 -1.972749 1 Li s 112 -1.933021 6 Li dxx - 117 -1.915230 6 Li dzz 102 1.890777 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.069906D-01 - MO Center= 5.9D-01, 2.5D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.468809 6 Li s 33 -4.769944 2 H s - 53 -4.730654 4 H s 94 2.297602 6 Li s - 99 -1.782825 6 Li px 10 -1.733665 1 Li s - 101 -1.741106 6 Li pz 68 1.504592 5 Li pz - 124 1.503824 7 Li px 88 1.377721 5 Li dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.902 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.759 0.897 0.990 0.960 0.944 0.890 0.850 0.812 0.771 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.693 0.704 0.634 0.714 0.683 0.971 0.609 0.692 0.768 0.618 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.886 0.709 0.935 0.618 0.848 0.832 0.789 0.896 0.846 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.894 0.946 0.907 0.904 0.898 0.908 0.845 0.824 0.984 0.676 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.711 0.924 0.938 0.891 0.927 0.955 0.956 0.745 0.975 0.720 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.971 0.958 0.973 0.960 0.984 0.994 0.995 0.951 0.948 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.983 0.834 0.826 0.995 0.990 0.954 0.930 0.949 0.952 0.912 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.804 0.790 0.919 0.969 0.744 0.894 0.987 0.849 0.995 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.907 0.971 0.996 0.996 0.991 0.993 0.999 0.996 0.996 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.954 0.955 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.971 0.881 0.894 0.912 0.652 0.877 0.911 0.819 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.775 0.765 0.852 0.968 0.990 0.774 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.927 0.986 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60661562 y = -2.01033296 z = -0.61423135 - - moments of inertia (a.u.) - ------------------ - 622.220144263849 -87.490954955669 216.843452870673 - -87.490954955669 723.189654731474 -86.572248971844 - 216.843452870673 -86.572248971844 614.616361081693 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.255922 4.887733 1.818121 -6.449931 - 1 0 1 0 -2.114314 11.215021 7.256989 -20.586324 - 1 0 0 1 0.223950 4.899431 1.850525 -6.526006 - - 2 2 0 0 3.849718 -94.634029 -68.346215 166.829962 - 2 1 1 0 0.476613 -41.597341 -29.402925 71.476879 - 2 1 0 1 -18.007069 36.184734 34.548325 -88.740128 - 2 0 2 0 -11.143498 -143.580708 -121.883853 254.321063 - 2 0 1 1 0.410762 -41.674184 -29.649910 71.734856 - 2 0 0 2 4.360896 -96.344717 -69.844020 170.549634 - - Line search: - step= 1.00 grad=-2.7D-07 hess= 2.7D-09 energy= -29.708989 mode=accept - new step= 1.00 predicted energy= -29.708989 - - -------- - Step 61 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12457815 -1.84400163 -1.11844122 - 2 h 1.0000 -1.15790422 -1.25115592 1.06271569 - 3 h 1.0000 0.63582458 4.41738259 0.65735186 - 4 h 1.0000 1.05090982 -1.25445671 -1.18538948 - 5 li 3.0000 1.60986314 -1.60517660 -3.12002254 - 6 li 3.0000 0.87840474 -0.73549547 0.84971929 - 7 li 3.0000 -3.08264133 -1.61732949 1.64755778 - 8 h 1.0000 1.21486794 4.60042533 1.23546810 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5586143546 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4499309656 -20.5863239159 -6.5260060400 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708988530235 + Schwarz screening/accCoul: 1.00D-08 @@ -246220,35766 +379087,26 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.125145 -3.484658 -2.113547 0.000030 0.000020 -0.000030 - 2 h -2.188122 -2.364342 2.008241 -0.000039 0.000025 0.000043 - 3 h 1.201534 8.347643 1.242215 0.000087 -0.000044 0.000081 - 4 h 1.985932 -2.370579 -2.240061 -0.000051 -0.000037 0.000045 - 5 li 3.042200 -3.033344 -5.895988 0.000003 0.000018 0.000007 - 6 li 1.659944 -1.389885 1.605737 0.000078 -0.000021 -0.000061 - 7 li -5.825347 -3.056310 3.113433 -0.000022 -0.000017 -0.000006 - 8 h 2.295768 8.693543 2.334696 -0.000085 0.000054 -0.000079 + 1 li -2.164538 -2.952045 -2.150961 0.000039 0.000018 -0.000012 + 2 h -2.090977 -2.622103 2.102490 0.000004 -0.000030 -0.000016 + 3 h 1.000476 8.617281 1.028269 -0.000055 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000018 0.000041 0.000003 + 5 li 3.050125 -2.808062 -5.878423 -0.000029 -0.000020 0.000008 + 6 li 1.872127 -2.296714 1.826050 0.000025 -0.000044 0.000023 + 7 li -5.809961 -2.840746 3.129570 -0.000014 0.000014 -0.000000 + 8 h 2.106205 8.833414 2.143230 0.000048 0.000044 0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 4.26 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.01 | 4.27 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 61 -29.70898853 -2.7D-07 0.00009 0.00005 0.00092 0.00218 3552.0 - ok ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3479.9 - Time prior to 1st pass: 3479.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089873123 -4.53D+01 3.99D-05 1.68D-06 3483.5 - 1.82D-05 1.71D-06 - d= 0,ls=0.0,diis 2 -29.7089878058 -4.94D-07 9.62D-05 5.87D-07 3486.9 - 1.14D-05 3.12D-07 - d= 0,ls=0.0,diis 3 -29.7089772611 1.05D-05 8.94D-05 3.95D-06 3490.4 - 7.38D-06 1.34D-06 - d= 0,ls=0.0,diis 4 -29.7089885180 -1.13D-05 1.76D-05 2.15D-07 3493.9 - 1.96D-06 7.69D-08 - d= 0,ls=0.0,diis 5 -29.7089891542 -6.36D-07 1.98D-06 2.29D-09 3497.4 - 6.80D-07 9.90D-10 - - - Total DFT energy = -29.708989154174 - One electron energy = -69.924201177905 - Coulomb energy = 30.486144390133 - Exchange-Corr. energy = -5.829993887000 - Nuclear repulsion energy = 15.559061520597 - - Numeric. integr. density = 15.000000112535 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781743D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587452 5 Li s 61 0.434862 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781572D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587451 7 Li s 119 0.434880 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772187D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434257 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751945D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429690 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419118D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246371 3 H s 148 0.247022 8 H s - 102 0.213832 6 Li s 42 0.199121 3 H s - 40 0.182425 3 H s 147 0.181836 8 H s - 149 0.179442 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.917904D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.311974 2 H s 52 0.312662 4 H s - 94 0.234907 6 Li s 6 0.189272 1 Li s - 31 0.165726 2 H s 51 0.166472 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651621D-01 - MO Center= -1.3D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.329044 2 H s 52 -0.327581 4 H s - 31 0.186259 2 H s 51 -0.185678 4 H s - 73 0.156544 5 Li s 131 -0.156926 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612381D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.285856 6 Li s 10 -0.259851 1 Li s - 65 -0.230051 5 Li s 123 -0.230071 7 Li s - 6 -0.227213 1 Li s 69 -0.217015 5 Li s - 127 -0.216255 7 Li s 98 0.164919 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471324D-01 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.319638 5 Li s 123 -0.316601 7 Li s - 73 0.298537 5 Li s 131 -0.296151 7 Li s - 69 0.221538 5 Li s 127 -0.217529 7 Li s - 68 -0.171757 5 Li pz 124 0.171312 7 Li px - 33 0.155289 2 H s 53 -0.155847 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322148D-01 - MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.196725 1 Li s 102 -0.538754 6 Li s - 98 -0.527644 6 Li s 73 -0.420399 5 Li s - 131 -0.420596 7 Li s 10 0.383586 1 Li s - 127 -0.385329 7 Li s 69 -0.382745 5 Li s - 6 0.266017 1 Li s 94 -0.241511 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208705D-01 - MO Center= -2.8D-01, -1.8D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.569822 6 Li s 102 0.329714 6 Li s - 33 -0.285336 2 H s 53 -0.283479 4 H s - 100 -0.255899 6 Li py 73 -0.233953 5 Li s - 131 -0.232848 7 Li s 43 -0.173063 3 H s - 8 -0.168753 1 Li py 14 0.165246 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169767D-01 - MO Center= 3.8D-01, -7.0D-01, 3.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.368837 6 Li s 131 -0.533527 7 Li s - 73 -0.500819 5 Li s 98 0.397229 6 Li s - 94 0.308010 6 Li s 10 0.261223 1 Li s - 53 -0.241990 4 H s 33 -0.230145 2 H s - 99 0.215926 6 Li px 101 0.204701 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.139140D-01 - MO Center= 1.6D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.625899 5 Li s 131 -1.625670 7 Li s - 17 0.707143 1 Li pz 15 -0.692829 1 Li px - 33 0.398520 2 H s 53 -0.391173 4 H s - 70 0.336541 5 Li px 130 -0.334821 7 Li pz - 101 -0.325897 6 Li pz 99 0.315254 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.837109D-02 - MO Center= -8.1D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.396794 5 Li py 129 -0.397536 7 Li py - 131 -0.313614 7 Li s 73 0.292417 5 Li s - 67 0.197599 5 Li py 125 -0.197171 7 Li py - 75 0.191062 5 Li py 133 -0.191888 7 Li py - - Vector 15 Occ=0.000000D+00 E=-8.554431D-02 - MO Center= 2.9D-01, -4.9D-01, 2.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.002721 4 H s 33 -0.997656 2 H s - 14 0.951017 1 Li s 10 -0.726789 1 Li s - 43 0.675263 3 H s 100 -0.617284 6 Li py - 150 -0.590724 8 H s 98 0.555093 6 Li s - 99 -0.501620 6 Li px 101 -0.495912 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.368299D-02 - MO Center= 6.7D-01, -7.5D-01, 6.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.704174 1 Li s 98 1.188201 6 Li s - 131 -0.993888 7 Li s 73 -0.976883 5 Li s - 102 -0.923047 6 Li s 100 -0.899095 6 Li py - 104 -0.648857 6 Li py 16 0.558627 1 Li py - 10 -0.473631 1 Li s 12 0.465263 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.875555D-02 - MO Center= 6.4D-01, -7.6D-01, 8.0D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.486347 5 Li s 131 -2.210098 7 Li s - 33 -1.734907 2 H s 53 1.727695 4 H s - 15 -1.087415 1 Li px 17 0.939798 1 Li pz - 101 0.750998 6 Li pz 103 -0.730376 6 Li px - 105 0.718412 6 Li pz 99 -0.695323 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.825846D-02 - MO Center= -4.4D-01, -7.0D-01, -6.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.197573 1 Li s 102 -2.774061 6 Li s - 131 -1.967741 7 Li s 73 -1.577436 5 Li s - 17 1.214844 1 Li pz 15 1.062335 1 Li px - 10 -0.963148 1 Li s 43 0.701360 3 H s - 150 -0.645624 8 H s 69 -0.574298 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.196397D-02 - MO Center= 2.6D-01, 2.8D-01, 2.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.319412 6 Li s 73 -1.613469 5 Li s - 131 -1.610147 7 Li s 98 -1.272651 6 Li s - 132 -0.520302 7 Li px 76 -0.515320 5 Li pz - 150 0.476774 8 H s 33 0.471984 2 H s - 53 0.458469 4 H s 14 0.378977 1 Li s - - Vector 20 Occ=0.000000D+00 E=-7.084474D-02 - MO Center= -1.3D+00, -1.7D+00, -1.4D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.824541 6 Li s 73 -2.021945 5 Li s - 131 -1.964256 7 Li s 10 -1.079750 1 Li s - 150 -0.925691 8 H s 43 0.882464 3 H s - 69 0.884699 5 Li s 98 0.881523 6 Li s - 127 0.878003 7 Li s 103 -0.776396 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.917625D-02 - MO Center= 1.4D-01, -1.5D+00, 1.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.787447 1 Li s 131 -2.365340 7 Li s - 73 -2.325341 5 Li s 98 -0.916445 6 Li s - 15 0.851913 1 Li px 17 0.854661 1 Li pz - 12 0.586170 1 Li py 75 -0.574088 5 Li py - 102 0.576877 6 Li s 133 -0.574431 7 Li py - - Vector 22 Occ=0.000000D+00 E=-6.672227D-02 - MO Center= -2.3D+00, -2.1D+00, -2.2D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.547410 5 Li s 131 -6.578337 7 Li s - 17 2.022465 1 Li pz 15 -1.989657 1 Li px - 134 1.028993 7 Li pz 74 -1.014205 5 Li px - 69 -0.957514 5 Li s 127 0.962118 7 Li s - 76 0.498345 5 Li pz 132 -0.486151 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.395942D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.249684 1 Li py 98 -1.253153 6 Li s - 75 -0.889269 5 Li py 133 -0.893477 7 Li py - 14 -0.868328 1 Li s 33 0.801743 2 H s - 53 0.804283 4 H s 15 -0.714744 1 Li px - 17 -0.712598 1 Li pz 102 0.684227 6 Li s - - Vector 24 Occ=0.000000D+00 E=-6.179064D-02 - MO Center= -4.8D-01, -1.4D+00, -5.1D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.612323 7 Li s 73 5.568297 5 Li s - 17 1.638391 1 Li pz 15 -1.585669 1 Li px - 105 1.544690 6 Li pz 103 -1.514519 6 Li px - 132 -1.201405 7 Li px 76 1.186040 5 Li pz - 13 -1.053330 1 Li pz 11 1.044011 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.077687D-02 - MO Center= -2.2D+00, -2.0D+00, -2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.641902 1 Li s 10 2.074251 1 Li s - 102 -1.357085 6 Li s 15 1.238378 1 Li px - 17 1.206851 1 Li pz 127 -0.879069 7 Li s - 69 -0.873677 5 Li s 76 -0.792490 5 Li pz - 132 -0.764298 7 Li px 73 -0.703039 5 Li s - - Vector 26 Occ=0.000000D+00 E=-5.539006D-02 - MO Center= -6.9D-01, -1.8D+00, -7.1D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.183553 5 Li s 131 -1.186472 7 Li s - 75 1.023872 5 Li py 133 -1.011247 7 Li py - 15 -0.717600 1 Li px 17 0.718339 1 Li pz - 74 -0.602205 5 Li px 134 0.590964 7 Li pz - 129 0.275837 7 Li py 71 -0.272573 5 Li py - - Vector 27 Occ=0.000000D+00 E=-5.193061D-02 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.680179 7 Li s 73 13.029154 5 Li s - 103 -3.764597 6 Li px 132 -3.638887 7 Li px - 76 3.549895 5 Li pz 105 3.527298 6 Li pz - 127 -2.449957 7 Li s 69 2.362464 5 Li s - 134 1.859409 7 Li pz 11 -1.742593 1 Li px - - Vector 28 Occ=0.000000D+00 E=-5.169717D-02 - MO Center= 1.7D+00, 4.2D-01, 1.8D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.324624 5 Li s 102 -3.593663 6 Li s - 105 1.774852 6 Li pz 150 -1.686592 8 H s - 14 -1.625261 1 Li s 43 1.392023 3 H s - 98 -1.248475 6 Li s 104 -1.160381 6 Li py - 100 1.126867 6 Li py 131 1.122875 7 Li s - - Vector 29 Occ=0.000000D+00 E=-4.591961D-02 - MO Center= -1.8D+00, -1.8D-02, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.904714 1 Li s 102 -35.656984 6 Li s - 15 6.223106 1 Li px 17 6.018785 1 Li pz - 103 5.567008 6 Li px 105 5.417850 6 Li pz - 16 4.309761 1 Li py 73 -4.219864 5 Li s - 131 -3.856455 7 Li s 10 2.414019 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.307708D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.755242 1 Li s 73 -12.292510 5 Li s - 131 -12.222560 7 Li s 102 -11.354984 6 Li s - 74 3.742708 5 Li px 134 3.746128 7 Li pz - 10 2.511098 1 Li s 103 1.809931 6 Li px - 105 1.796319 6 Li pz 104 1.235801 6 Li py - - Vector 31 Occ=0.000000D+00 E=-4.033201D-02 - MO Center= 7.2D-01, -8.0D-01, 7.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.628795 1 Li s 102 -25.660388 6 Li s - 98 -5.878516 6 Li s 15 4.358380 1 Li px - 17 4.247522 1 Li pz 103 3.877829 6 Li px - 105 3.825974 6 Li pz 104 3.604684 6 Li py - 10 2.889800 1 Li s 53 2.475984 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.980346D-02 - MO Center= 3.2D-01, -1.0D+00, 2.8D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.310270 7 Li s 14 14.105786 1 Li s - 73 -13.964522 5 Li s 102 13.764811 6 Li s - 76 -4.064425 5 Li pz 132 -4.075929 7 Li px - 10 1.960183 1 Li s 134 1.415623 7 Li pz - 74 1.285798 5 Li px 103 -1.103645 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.580610D-02 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.867035 1 Li s 102 -4.358324 6 Li s - 16 -3.470440 1 Li py 75 2.444812 5 Li py - 133 2.442617 7 Li py 15 1.980933 1 Li px - 73 -1.952448 5 Li s 17 1.753496 1 Li pz - 131 -1.527242 7 Li s 12 1.086848 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.504320D-02 - MO Center= -5.9D-01, -1.6D+00, -5.8D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -74.141187 7 Li s 73 73.686859 5 Li s - 17 33.930010 1 Li pz 15 -33.321939 1 Li px - 134 11.617160 7 Li pz 74 -11.392261 5 Li px - 76 8.245584 5 Li pz 132 -8.119344 7 Li px - 105 4.006737 6 Li pz 103 -3.911249 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.436654D-02 - MO Center= -1.9D-01, -1.5D+00, -1.7D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 35.729860 5 Li s 131 -35.821793 7 Li s - 17 15.808354 1 Li pz 15 -15.549851 1 Li px - 134 6.291375 7 Li pz 74 -6.214791 5 Li px - 76 5.198001 5 Li pz 132 -5.118481 7 Li px - 33 -2.294477 2 H s 53 2.255255 4 H s - - Vector 36 Occ=0.000000D+00 E=-3.216810D-02 - MO Center= -8.2D-01, -1.7D+00, -8.3D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.425752 1 Li s 73 -29.222811 5 Li s - 131 -28.800601 7 Li s 102 21.214697 6 Li s - 134 6.494516 7 Li pz 74 6.460600 5 Li px - 76 -6.190074 5 Li pz 132 -6.030986 7 Li px - 103 -3.351744 6 Li px 105 -3.329712 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959159D-02 - MO Center= -3.3D-01, -1.4D+00, -3.3D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 61.920397 5 Li s 131 -62.076602 7 Li s - 17 34.525572 1 Li pz 15 -34.046682 1 Li px - 134 13.612014 7 Li pz 74 -13.529479 5 Li px - 76 4.248423 5 Li pz 105 -4.150371 6 Li pz - 132 -4.024412 7 Li px 103 3.949337 6 Li px - - Vector 38 Occ=0.000000D+00 E=-2.835596D-02 - MO Center= 1.9D+00, -4.3D-01, 1.8D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.090597 6 Li s 14 -13.697868 1 Li s - 98 -6.762257 6 Li s 33 5.821728 2 H s - 53 5.820289 4 H s 103 -4.654716 6 Li px - 73 -4.536856 5 Li s 105 -4.489774 6 Li pz - 131 -3.089729 7 Li s 104 -2.852727 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.672252D-02 - MO Center= 1.2D-03, -1.5D+00, 2.0D-03, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.085544 1 Li s 102 -11.735375 6 Li s - 131 -9.645213 7 Li s 73 -8.923506 5 Li s - 10 -7.172563 1 Li s 17 3.640392 1 Li pz - 15 3.310258 1 Li px 98 2.706691 6 Li s - 103 2.448137 6 Li px 105 2.353953 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.624210D-02 - MO Center= -7.4D-01, -1.6D+00, -7.2D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.167145 5 Li s 127 -7.196837 7 Li s - 13 4.774550 1 Li pz 11 -4.700896 1 Li px - 130 3.089596 7 Li pz 70 -3.036778 5 Li px - 72 2.620220 5 Li pz 17 2.573711 1 Li pz - 128 -2.580568 7 Li px 15 -2.546053 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.844115D-03 - MO Center= 2.2D-02, -7.7D-01, 1.5D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.882931 1 Li s 73 -10.258877 5 Li s - 131 -10.035626 7 Li s 102 8.946583 6 Li s - 98 4.614218 6 Li s 10 -3.356426 1 Li s - 33 -2.543053 2 H s 53 -2.525550 4 H s - 76 -2.484830 5 Li pz 132 -2.428289 7 Li px - - Vector 42 Occ=0.000000D+00 E= 4.006446D-03 - MO Center= -7.0D-02, -8.3D-01, -8.0D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.722785 6 Li s 14 -2.513818 1 Li s - 100 -1.023164 6 Li py 73 -1.010682 5 Li s - 98 0.959456 6 Li s 103 -0.911339 6 Li px - 105 -0.887985 6 Li pz 131 -0.849641 7 Li s - 150 -0.805545 8 H s 96 0.780438 6 Li py - - Vector 43 Occ=0.000000D+00 E= 8.871616D-03 - MO Center= -7.1D-01, -1.4D+00, -7.1D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.521275 6 Li s 14 -8.614194 1 Li s - 98 -7.698763 6 Li s 33 3.088962 2 H s - 53 3.090578 4 H s 73 -2.608393 5 Li s - 131 -2.608774 7 Li s 103 -2.348193 6 Li px - 105 -2.317868 6 Li pz 72 1.688927 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.452429D-02 - MO Center= 2.0D-01, -3.1D-01, 1.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.376956 1 Li s 102 -27.501110 6 Li s - 73 -6.061282 5 Li s 15 5.617390 1 Li px - 105 4.970157 6 Li pz 103 4.820956 6 Li px - 131 -4.818564 7 Li s 17 4.629648 1 Li pz - 10 -2.821012 1 Li s 16 2.700843 1 Li py - - Vector 45 Occ=0.000000D+00 E= 1.506885D-02 - MO Center= -8.9D-01, -1.8D+00, -9.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.185612 7 Li s 73 20.867848 5 Li s - 17 14.780965 1 Li pz 15 -14.220396 1 Li px - 134 4.902847 7 Li pz 74 -4.851891 5 Li px - 103 3.477076 6 Li px 105 -3.192165 6 Li pz - 13 -2.694291 1 Li pz 11 2.607659 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.618454D-02 - MO Center= -4.2D-02, -1.3D+00, -1.2D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.708364 7 Li s 102 6.504686 6 Li s - 14 5.628234 1 Li s 73 -4.863301 5 Li s - 98 2.175842 6 Li s 10 -2.151834 1 Li s - 132 -1.511265 7 Li px 71 1.428299 5 Li py - 75 -1.297405 5 Li py 129 -1.157455 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.639100D-02 - MO Center= -6.0D-01, 4.9D-01, 6.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.621904 6 Li s 73 -13.563488 5 Li s - 131 -12.437617 7 Li s 14 9.772368 1 Li s - 98 5.011448 6 Li s 10 -4.769585 1 Li s - 76 -2.949059 5 Li pz 103 -2.660208 6 Li px - 105 -2.617669 6 Li pz 132 -2.628654 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.583278D-02 - MO Center= -5.1D-01, -1.2D+00, -5.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.429090 6 Li s 14 -15.421908 1 Li s - 73 -7.885069 5 Li s 131 -7.797053 7 Li s - 98 -7.685319 6 Li s 10 6.939654 1 Li s - 103 -4.382215 6 Li px 105 -4.312958 6 Li pz - 15 -3.260706 1 Li px 17 -3.259590 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.772358D-02 - MO Center= 6.5D-02, -1.3D+00, 6.1D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.231082 6 Li s 131 -6.602919 7 Li s - 73 -5.460974 5 Li s 14 -3.621128 1 Li s - 105 -2.290520 6 Li pz 103 -2.151001 6 Li px - 104 -1.979724 6 Li py 132 -1.619068 7 Li px - 76 -1.586975 5 Li pz 100 1.473091 6 Li py - - Vector 50 Occ=0.000000D+00 E= 2.803767D-02 - MO Center= -5.8D-01, -1.5D+00, -6.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.174385 5 Li s 131 -12.434879 7 Li s - 17 7.147202 1 Li pz 15 -6.890340 1 Li px - 74 -3.443443 5 Li px 134 3.384288 7 Li pz - 13 -2.327620 1 Li pz 11 2.307168 1 Li px - 127 2.185689 7 Li s 69 -2.136507 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.824439D-02 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.671615 5 Li s 131 -37.797706 7 Li s - 17 15.761274 1 Li pz 15 -15.497872 1 Li px - 69 -9.745673 5 Li s 127 9.768209 7 Li s - 134 6.103775 7 Li pz 74 -6.006411 5 Li px - 13 -5.145002 1 Li pz 76 5.090113 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.310247D-02 - MO Center= -1.5D+00, -2.5D+00, -1.4D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.289381 1 Li s 131 -16.145351 7 Li s - 73 -15.952410 5 Li s 10 -5.562080 1 Li s - 98 -3.885295 6 Li s 134 3.714009 7 Li pz - 127 3.656163 7 Li s 69 3.631516 5 Li s - 74 3.636171 5 Li px 76 -2.749775 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.413170D-02 - MO Center= -1.2D+00, -1.3D+00, -1.2D+00, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.967823 1 Li s 73 -4.888289 5 Li s - 131 -4.762205 7 Li s 12 -2.317362 1 Li py - 16 2.161344 1 Li py 102 1.686329 6 Li s - 98 -1.623121 6 Li s 74 1.351548 5 Li px - 10 -1.337631 1 Li s 134 1.338691 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.504757D-02 - MO Center= -2.2D-01, -1.7D+00, -2.7D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.288624 7 Li s 73 17.168940 5 Li s - 53 -9.693458 4 H s 33 9.416509 2 H s - 17 9.148058 1 Li pz 15 -8.989813 1 Li px - 134 2.705142 7 Li pz 74 -2.659757 5 Li px - 69 2.047745 5 Li s 127 -1.929340 7 Li s - - Vector 55 Occ=0.000000D+00 E= 5.836873D-02 - MO Center= -3.4D-01, -1.1D+00, -3.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.585614 5 Li s 131 -3.274016 7 Li s - 33 1.942936 2 H s 15 -1.932018 1 Li px - 17 1.929555 1 Li pz 53 -1.031052 4 H s - 11 0.738742 1 Li px 13 -0.717292 1 Li pz - 87 -0.653970 5 Li dyz 142 0.647850 7 Li dxy - - Vector 56 Occ=0.000000D+00 E= 6.383194D-02 - MO Center= 2.2D-01, -6.9D-01, 1.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.738379 2 H s 53 9.641724 4 H s - 98 -9.246357 6 Li s 14 -7.471391 1 Li s - 10 6.956765 1 Li s 73 5.171364 5 Li s - 69 -4.973008 5 Li s 127 -4.922911 7 Li s - 131 4.946146 7 Li s 99 2.559584 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.409844D-02 - MO Center= -1.9D-01, 5.0D-01, -3.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.378243 1 Li s 33 -3.649609 2 H s - 53 -3.434712 4 H s 14 -2.614551 1 Li s - 150 2.333194 8 H s 11 2.265729 1 Li px - 43 -2.247245 3 H s 73 2.030961 5 Li s - 98 -1.833354 6 Li s 42 1.567397 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.481792D-02 - MO Center= -1.0D+00, -1.7D+00, -8.4D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.055781 5 Li s 127 -7.035313 7 Li s - 131 6.971740 7 Li s 73 -6.587579 5 Li s - 13 5.159931 1 Li pz 11 -4.773099 1 Li px - 17 -2.882968 1 Li pz 15 2.755437 1 Li px - 130 2.744273 7 Li pz 70 -2.646289 5 Li px - - Vector 59 Occ=0.000000D+00 E= 7.891268D-02 - MO Center= 1.7D-01, 5.0D-01, 1.8D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.405024 6 Li s 53 8.288218 4 H s - 33 8.176769 2 H s 98 -4.091902 6 Li s - 73 -3.257327 5 Li s 131 -3.168759 7 Li s - 10 -2.670254 1 Li s 69 -2.543586 5 Li s - 127 -2.453123 7 Li s 43 -2.413261 3 H s - - Vector 60 Occ=0.000000D+00 E= 9.043044D-02 - MO Center= -2.5D-01, -1.4D+00, -2.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.010196 2 H s 53 -10.970691 4 H s - 127 -9.277353 7 Li s 69 9.218707 5 Li s - 13 4.543056 1 Li pz 11 -4.460658 1 Li px - 97 -2.467946 6 Li pz 95 2.425664 6 Li px - 130 2.214811 7 Li pz 70 -2.168919 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.909375D-02 - MO Center= -6.2D-01, -1.5D+00, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.693716 5 Li dxy 145 -0.688886 7 Li dyz - 127 -0.641963 7 Li s 33 0.617364 2 H s - 69 0.620025 5 Li s 53 -0.598827 4 H s - 28 0.486067 1 Li dyz 25 -0.478063 1 Li dxy - 13 0.368423 1 Li pz 11 -0.350646 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.007072D-01 - MO Center= 7.2D-02, -1.1D-01, 6.6D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.497103 6 Li s 150 -2.118327 8 H s - 43 1.726695 3 H s 73 -1.421757 5 Li s - 10 -1.399629 1 Li s 98 1.358680 6 Li s - 131 -1.287207 7 Li s 149 1.233342 8 H s - 42 -1.031607 3 H s 12 -0.701656 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250274D-01 - MO Center= -6.3D-02, -1.2D+00, -5.1D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.856647 2 H s 53 5.749688 4 H s - 10 -2.495947 1 Li s 94 -2.423202 6 Li s - 102 -2.287107 6 Li s 98 -2.059288 6 Li s - 95 1.662114 6 Li px 97 1.605885 6 Li pz - 124 -1.581817 7 Li px 68 -1.563558 5 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.289631D-01 - MO Center= -3.4D-01, -1.4D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.551551 4 H s 33 6.445725 2 H s - 97 -1.472572 6 Li pz 95 1.428205 6 Li px - 11 1.355282 1 Li px 13 -1.357715 1 Li pz - 65 1.271450 5 Li s 123 -1.251383 7 Li s - 68 1.219867 5 Li pz 124 -1.193668 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.421571D-01 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.690328 1 Li s 33 3.003692 2 H s - 53 2.971502 4 H s 10 -2.024328 1 Li s - 102 -1.641667 6 Li s 98 -1.006625 6 Li s - 73 -0.932158 5 Li s 131 -0.915448 7 Li s - 11 -0.725267 1 Li px 13 -0.707597 1 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.527200D-01 - MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.572507 6 Li s 73 -1.293652 5 Li s - 131 -1.248296 7 Li s 14 -0.893616 1 Li s - 84 -0.858746 5 Li dxy 145 -0.857563 7 Li dyz - 103 -0.559458 6 Li px 98 0.553429 6 Li s - 105 -0.552342 6 Li pz 53 -0.401571 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.774363D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.001278 6 Li s 73 -0.974745 5 Li s - 14 -0.958676 1 Li s 87 -0.948572 5 Li dyz - 131 -0.931361 7 Li s 142 -0.935312 7 Li dxy - 145 0.728614 7 Li dyz 84 0.712583 5 Li dxy - 113 -0.458108 6 Li dxy 103 -0.450625 6 Li px - - Vector 68 Occ=0.000000D+00 E= 1.871222D-01 - MO Center= 2.0D-01, -1.1D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.042270 6 Li dyz 113 1.022596 6 Li dxy - 142 0.679682 7 Li dxy 87 -0.675270 5 Li dyz - 85 0.296084 5 Li dxz 144 0.294812 7 Li dyy - 86 -0.292481 5 Li dyy 143 -0.290884 7 Li dxz - 117 0.283909 6 Li dzz 112 -0.281315 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001723D-01 - MO Center= -2.1D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.251669 5 Li s 127 2.237148 7 Li s - 33 -1.846943 2 H s 53 -1.852689 4 H s - 94 1.575322 6 Li s 14 -1.148533 1 Li s - 85 -1.070995 5 Li dxz 143 -1.062766 7 Li dxz - 10 -0.982602 1 Li s 95 -0.953392 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.140724D-01 - MO Center= -2.4D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.431625 2 H s 53 12.472171 4 H s - 98 -11.000277 6 Li s 14 -5.066179 1 Li s - 94 -3.857102 6 Li s 6 -3.013609 1 Li s - 102 3.027311 6 Li s 65 -2.578017 5 Li s - 123 -2.574216 7 Li s 127 -2.483807 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.239039D-01 - MO Center= 3.6D-01, -1.0D+00, 3.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.149609 1 Li s 98 -4.856155 6 Li s - 73 -2.388422 5 Li s 131 -2.358166 7 Li s - 53 1.909356 4 H s 33 1.890262 2 H s - 52 1.511008 4 H s 32 1.485789 2 H s - 127 1.256968 7 Li s 69 1.239742 5 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308901D-01 - MO Center= -6.4D-01, -1.6D+00, -6.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.299753 7 Li s 73 9.218558 5 Li s - 17 5.674283 1 Li pz 15 -5.567327 1 Li px - 134 1.831532 7 Li pz 74 -1.812860 5 Li px - 69 1.439575 5 Li s 127 -1.426286 7 Li s - 32 1.258852 2 H s 52 -1.233709 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.413106D-01 - MO Center= -5.6D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.189752 2 H s 53 -5.161783 4 H s - 69 2.394678 5 Li s 127 -2.401260 7 Li s - 52 -1.498547 4 H s 32 1.482086 2 H s - 97 -1.165590 6 Li pz 95 1.155918 6 Li px - 72 1.116199 5 Li pz 128 -1.117543 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.657305D-01 - MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.535944 6 Li s 14 -1.434823 1 Li s - 113 -1.149503 6 Li dxy 116 -1.120082 6 Li dyz - 25 -1.019657 1 Li dxy 28 -1.011846 1 Li dyz - 27 -0.813157 1 Li dyy 26 0.786752 1 Li dxz - 53 -0.692568 4 H s 115 -0.695986 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.752802D-01 - MO Center= -8.5D-01, -1.8D+00, -8.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.940845 2 H s 53 -3.915953 4 H s - 52 -2.476456 4 H s 32 2.459249 2 H s - 95 1.402043 6 Li px 97 -1.404800 6 Li pz - 68 1.117431 5 Li pz 124 -1.110952 7 Li px - 7 1.049423 1 Li px 9 -1.045160 1 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.794475D-01 - MO Center= -7.4D-01, -1.5D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.456692 2 H s 53 -7.422029 4 H s - 32 4.647678 2 H s 52 -4.604975 4 H s - 95 2.644101 6 Li px 97 -2.622320 6 Li pz - 73 2.318359 5 Li s 131 -2.297139 7 Li s - 124 -2.202558 7 Li px 68 2.174236 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.882144D-01 - MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.792261 2 H s 53 5.818502 4 H s - 52 4.906938 4 H s 32 4.869360 2 H s - 10 -4.615964 1 Li s 94 -4.493071 6 Li s - 65 -2.948511 5 Li s 123 -2.926848 7 Li s - 68 -2.804556 5 Li pz 124 -2.775838 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.991084D-01 - MO Center= -1.2D-01, -1.2D+00, -1.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.150636 1 Li s 102 -11.717127 6 Li s - 10 -4.982594 1 Li s 6 -4.596277 1 Li s - 94 4.427473 6 Li s 7 -3.885529 1 Li px - 9 -3.871415 1 Li pz 95 -3.814536 6 Li px - 97 -3.761152 6 Li pz 98 3.213840 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157305D-01 - MO Center= -5.2D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.196899 2 H s 53 -10.180463 4 H s - 69 6.622329 5 Li s 127 -6.628425 7 Li s - 32 5.281018 2 H s 52 -5.257189 4 H s - 65 4.198608 5 Li s 123 -4.195040 7 Li s - 68 3.731630 5 Li pz 97 -3.728286 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.424169D-01 - MO Center= -3.5D-01, -2.9D-01, -3.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.667079 1 Li s 131 -5.232698 7 Li s - 73 -5.128636 5 Li s 123 3.461826 7 Li s - 65 3.424081 5 Li s 33 -3.128985 2 H s - 53 -3.083604 4 H s 127 3.002045 7 Li s - 69 2.969954 5 Li s 10 -2.780161 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.584550D-01 - MO Center= -2.7D-01, -1.2D-01, -2.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 6.971128 6 Li s 73 -4.133557 5 Li s - 131 -4.136016 7 Li s 53 -2.797337 4 H s - 33 -2.779760 2 H s 10 -2.003164 1 Li s - 14 1.814372 1 Li s 6 -1.794441 1 Li s - 94 -1.759743 6 Li s 127 1.710305 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.654880D-01 - MO Center= -1.6D-02, 1.4D+00, -1.6D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.066210 6 Li s 73 -5.117039 5 Li s - 131 -4.954962 7 Li s 33 3.755257 2 H s - 53 3.745753 4 H s 14 -3.449343 1 Li s - 98 -2.547523 6 Li s 103 -2.306418 6 Li px - 105 -2.265939 6 Li pz 42 1.311022 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746539D-01 - MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.230038 1 Li s 73 -3.439360 5 Li s - 131 -3.422836 7 Li s 94 -2.925001 6 Li s - 98 -1.915472 6 Li s 102 1.709440 6 Li s - 10 1.494980 1 Li s 115 1.355942 6 Li dyy - 126 -1.221008 7 Li pz 66 -1.212467 5 Li px - - Vector 84 Occ=0.000000D+00 E= 3.819006D-01 - MO Center= -2.8D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.315942 5 Li s 131 -12.327523 7 Li s - 33 5.607385 2 H s 53 -5.594789 4 H s - 17 5.336000 1 Li pz 15 -5.245593 1 Li px - 65 -2.402014 5 Li s 123 2.378280 7 Li s - 52 -2.208243 4 H s 32 2.195338 2 H s - - Vector 85 Occ=0.000000D+00 E= 3.882227D-01 - MO Center= 2.4D-01, -9.9D-01, 2.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.330697 6 Li s 96 -1.048425 6 Li py - 92 0.911559 6 Li py 100 0.658399 6 Li py - 125 -0.563258 7 Li py 131 -0.565969 7 Li s - 67 -0.550809 5 Li py 121 0.507093 7 Li py - 63 0.502525 5 Li py 14 -0.439844 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.900934D-01 - MO Center= -4.4D-01, -1.4D+00, -5.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.962047 6 Li s 14 -2.594482 1 Li s - 94 -1.307579 6 Li s 33 -1.199321 2 H s - 53 -1.074861 4 H s 66 1.056524 5 Li px - 126 1.041189 7 Li pz 15 -0.779102 1 Li px - 17 -0.762172 1 Li pz 115 0.718588 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935378D-01 - MO Center= 4.0D-02, -1.1D+00, 1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.450694 4 H s 33 2.387392 2 H s - 131 -1.207362 7 Li s 73 1.188248 5 Li s - 11 0.910073 1 Li px 13 -0.896852 1 Li pz - 31 0.724249 2 H s 51 -0.717543 4 H s - 141 -0.709561 7 Li dxx 88 0.701258 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.095774D-01 - MO Center= 3.9D-01, -1.2D+00, -6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.182691 2 H s 53 1.133658 4 H s - 95 0.987029 6 Li px 97 0.934512 6 Li pz - 67 0.806378 5 Li py 92 0.782096 6 Li py - 100 0.734304 6 Li py 63 -0.725963 5 Li py - 71 -0.662218 5 Li py 112 -0.652434 6 Li dxx - - Vector 89 Occ=0.000000D+00 E= 4.097758D-01 - MO Center= -1.2D+00, -1.6D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.171145 7 Li py 67 -0.980348 5 Li py - 121 -0.914417 7 Li py 63 0.736500 5 Li py - 129 -0.714121 7 Li py 71 0.547165 5 Li py - 25 0.509023 1 Li dxy 28 -0.406082 1 Li dyz - 126 -0.368517 7 Li pz 53 0.352385 4 H s - - Vector 90 Occ=0.000000D+00 E= 4.137217D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.278935 4 H s 33 4.231906 2 H s - 26 3.150205 1 Li dxz 95 2.836626 6 Li px - 97 2.825384 6 Li pz 7 2.544889 1 Li px - 9 2.495976 1 Li pz 112 -2.504581 6 Li dxx - 117 -2.480929 6 Li dzz 102 -2.247013 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.321351D-01 - MO Center= -2.2D-01, -1.3D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.696720 2 H s 53 -5.600131 4 H s - 95 3.097834 6 Li px 97 -3.102594 6 Li pz - 32 2.804817 2 H s 52 -2.780137 4 H s - 73 -2.561196 5 Li s 127 -2.539228 7 Li s - 131 2.532467 7 Li s 69 2.513118 5 Li s - - Vector 92 Occ=0.000000D+00 E= 4.475458D-01 - MO Center= -5.5D-01, -8.3D-01, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.825471 4 H s 33 6.734790 2 H s - 98 -4.324954 6 Li s 26 -4.024209 1 Li dxz - 68 -3.272981 5 Li pz 124 -3.225565 7 Li px - 88 -2.992005 5 Li dzz 141 -2.959898 7 Li dxx - 146 -2.656772 7 Li dzz 83 -2.616161 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530044D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.724079 1 Li py 33 -1.538184 2 H s - 53 -1.535852 4 H s 4 -1.211224 1 Li py - 12 -1.159817 1 Li py 98 1.049689 6 Li s - 68 0.791872 5 Li pz 124 0.788486 7 Li px - 16 0.733878 1 Li py 26 0.713036 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595181D-01 - MO Center= 8.2D-01, 4.1D+00, 8.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.322788 7 Li s 73 1.283900 5 Li s - 9 -0.920090 1 Li pz 7 0.908839 1 Li px - 52 -0.744899 4 H s 32 0.733199 2 H s - 13 0.462972 1 Li pz 11 -0.449213 1 Li px - 49 0.398936 3 H pz 47 -0.396481 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.734717D-01 - MO Center= -8.8D-01, -1.5D+00, -8.9D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.032513 5 Li s 131 -7.045237 7 Li s - 32 -5.289917 2 H s 52 5.285337 4 H s - 127 5.032950 7 Li s 33 -5.004502 2 H s - 69 -4.999992 5 Li s 53 4.952833 4 H s - 7 -4.067801 1 Li px 9 4.083920 1 Li pz - - Vector 96 Occ=0.000000D+00 E= 4.918351D-01 - MO Center= -2.8D-01, -1.4D-01, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.320955 1 Li dzz 24 3.296326 1 Li dxx - 9 2.481879 1 Li pz 97 2.482224 6 Li pz - 95 2.465128 6 Li px 7 2.437860 1 Li px - 102 2.375292 6 Li s 6 -1.911500 1 Li s - 112 -1.862632 6 Li dxx 117 -1.858945 6 Li dzz - - Vector 97 Occ=0.000000D+00 E= 5.092128D-01 - MO Center= 4.8D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.700091 6 Li s 33 -5.330873 2 H s - 53 -5.263842 4 H s 94 2.449256 6 Li s - 99 -1.836381 6 Li px 101 -1.797149 6 Li pz - 68 1.724653 5 Li pz 124 1.730780 7 Li px - 88 1.631119 5 Li dzz 141 1.632627 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781451D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586952 5 Li s 61 0.436794 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781280D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586952 7 Li s 119 0.436788 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771899D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434270 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751660D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432849 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419098D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246440 3 H s 148 0.247107 8 H s - 102 0.209023 6 Li s 42 0.198891 3 H s - 40 0.182384 3 H s 147 0.181791 8 H s - 149 0.179074 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898732D-01 - MO Center= -7.8D-02, -1.3D+00, -9.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.347531 2 H s 52 0.348868 4 H s - 31 0.165109 2 H s 51 0.165851 4 H s - 6 0.162674 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628783D-01 - MO Center= -8.4D-02, -1.3D+00, -8.5D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.371993 2 H s 52 -0.370536 4 H s - 31 0.185978 2 H s 51 -0.185360 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.580121D-01 - MO Center= -8.7D-01, -1.7D+00, -1.1D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.468107 5 Li s 127 0.452751 7 Li s - 65 0.425551 5 Li s 123 0.409715 7 Li s - 102 -0.326012 6 Li s 53 -0.215053 4 H s - 73 0.212777 5 Li s 33 -0.206226 2 H s - 131 0.192343 7 Li s 68 -0.184825 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.550173D-01 - MO Center= -1.0D+00, -1.7D+00, -7.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.539408 7 Li s 73 0.530543 5 Li s - 123 -0.423939 7 Li s 127 -0.411246 7 Li s - 65 0.408672 5 Li s 69 0.394412 5 Li s - 17 0.239627 1 Li pz 15 -0.237044 1 Li px - 33 0.232919 2 H s 53 -0.224283 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.444938D-01 - MO Center= 1.6D+00, -5.4D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.675240 6 Li s 14 -0.551771 1 Li s - 102 0.341030 6 Li s 94 0.320211 6 Li s - 10 -0.201163 1 Li s 6 -0.195721 1 Li s - 99 0.162646 6 Li px 101 0.158464 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.249777D-01 - MO Center= -2.2D-01, -1.8D+00, -2.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.482456 6 Li s 14 0.440445 1 Li s - 98 0.352613 6 Li s 100 -0.318406 6 Li py - 33 -0.234500 2 H s 53 -0.232631 4 H s - 71 -0.196972 5 Li py 129 -0.194802 7 Li py - 10 0.177238 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225459D-01 - MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993369 1 Li s 10 0.938600 1 Li s - 131 -0.416166 7 Li s 73 -0.410733 5 Li s - 53 -0.223043 4 H s 33 -0.221364 2 H s - 6 0.181783 1 Li s 70 -0.179678 5 Li px - 130 -0.178883 7 Li pz 100 0.150318 6 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081244D-01 - MO Center= 1.2D-01, -1.1D+00, 1.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -0.593731 4 H s 33 0.588984 2 H s - 101 -0.460587 6 Li pz 99 0.450673 6 Li px - 73 -0.325862 5 Li s 131 0.319499 7 Li s - 70 0.310298 5 Li px 130 -0.307945 7 Li pz - 105 -0.193324 6 Li pz 103 0.190013 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036350D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.464250 5 Li py 129 -0.464279 7 Li py - 131 -0.230659 7 Li s 73 0.213780 5 Li s - 67 0.182310 5 Li py 125 -0.181623 7 Li py - 70 -0.156001 5 Li px 130 0.152805 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.946485D-02 - MO Center= 1.3D-01, -7.1D-01, 1.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.169989 6 Li s 33 -1.422907 2 H s - 53 -1.422508 4 H s 14 -0.804667 1 Li s - 98 0.737797 6 Li s 100 -0.661874 6 Li py - 43 0.622912 3 H s 150 -0.554616 8 H s - 69 0.538296 5 Li s 127 0.536791 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.547032D-02 - MO Center= 4.8D-01, -8.9D-01, 4.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.640607 1 Li s 102 -1.199203 6 Li s - 100 -0.957169 6 Li py 98 0.926561 6 Li s - 12 0.400247 1 Li py 73 -0.388132 5 Li s - 131 -0.360310 7 Li s 104 -0.346298 6 Li py - 10 -0.301749 1 Li s 150 -0.293121 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.681963D-02 - MO Center= 3.8D-01, -8.9D-01, 4.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.754086 7 Li s 73 -2.110789 5 Li s - 53 1.503044 4 H s 33 -1.369869 2 H s - 17 -1.261827 1 Li pz 15 1.055684 1 Li px - 101 0.881201 6 Li pz 99 -0.763120 6 Li px - 14 -0.740821 1 Li s 134 -0.693964 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.642357D-02 - MO Center= 1.8D-01, 1.0D-01, 1.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.988002 1 Li s 73 -2.833756 5 Li s - 131 -2.242452 7 Li s 43 1.083718 3 H s - 150 -1.039867 8 H s 15 0.920087 1 Li px - 33 -0.723264 2 H s 102 -0.662770 6 Li s - 17 0.628652 1 Li pz 76 -0.614107 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.123534D-02 - MO Center= 9.3D-02, 5.0D-01, 8.8D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.256446 6 Li s 131 -1.736692 7 Li s - 73 -1.706376 5 Li s 14 0.878714 1 Li s - 12 -0.654250 1 Li py 150 0.656429 8 H s - 132 -0.519839 7 Li px 76 -0.516507 5 Li pz - 103 -0.512043 6 Li px 105 -0.502812 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-6.709462D-02 - MO Center= 8.6D-01, -3.6D-01, 8.4D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.444788 6 Li s 131 -1.013070 7 Li s - 73 -0.962883 5 Li s 12 0.925680 1 Li py - 98 -0.750235 6 Li s 150 0.750002 8 H s - 43 -0.573626 3 H s 16 0.522176 1 Li py - 71 -0.473873 5 Li py 129 -0.475880 7 Li py - - Vector 21 Occ=0.000000D+00 E=-6.039130D-02 - MO Center= 1.1D-01, -1.6D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.237034 1 Li s 102 -2.558589 6 Li s - 33 -1.665029 2 H s 53 -1.669316 4 H s - 98 1.671911 6 Li s 43 -1.163563 3 H s - 150 0.900034 8 H s 105 0.671227 6 Li pz - 103 0.658924 6 Li px 17 0.593859 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-5.596950D-02 - MO Center= 3.9D-01, -8.5D-01, 3.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.676639 5 Li s 131 -7.707772 7 Li s - 105 1.768116 6 Li pz 103 -1.742471 6 Li px - 76 1.597072 5 Li pz 132 -1.596159 7 Li px - 69 1.500117 5 Li s 127 -1.507415 7 Li s - 17 1.441851 1 Li pz 15 -1.414017 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428293D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.011695 7 Li s 73 1.812506 5 Li s - 102 -1.465092 6 Li s 14 -1.357427 1 Li s - 17 -0.462402 1 Li pz 69 -0.430223 5 Li s - 15 -0.419358 1 Li px 127 -0.392173 7 Li s - 10 0.359202 1 Li s 53 0.348449 4 H s - - Vector 24 Occ=0.000000D+00 E=-4.962816D-02 - MO Center= -1.1D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.399577 7 Li s 73 9.318654 5 Li s - 17 2.893672 1 Li pz 15 -2.759689 1 Li px - 76 2.199313 5 Li pz 132 -2.197228 7 Li px - 69 1.790678 5 Li s 127 -1.737126 7 Li s - 74 -1.574357 5 Li px 134 1.565896 7 Li pz - - Vector 25 Occ=0.000000D+00 E=-4.924881D-02 - MO Center= -6.1D-01, -9.3D-01, -4.1D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.664188 1 Li s 102 -2.475876 6 Li s - 150 1.773840 8 H s 43 -1.690858 3 H s - 10 -1.569637 1 Li s 73 -0.950554 5 Li s - 15 0.818167 1 Li px 104 0.695298 6 Li py - 127 0.572027 7 Li s 17 0.494926 1 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.642272D-02 - MO Center= 1.4D-02, -4.4D-01, 1.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.341745 1 Li s 131 -7.497334 7 Li s - 73 -4.802340 5 Li s 102 -3.550631 6 Li s - 10 2.841802 1 Li s 150 1.931526 8 H s - 17 1.902972 1 Li pz 43 -1.786160 3 H s - 134 1.744856 7 Li pz 132 -1.386053 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.599314D-02 - MO Center= 5.0D-01, -1.3D+00, 4.7D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.556875 5 Li s 131 -18.583433 7 Li s - 15 -6.614694 1 Li px 17 6.454557 1 Li pz - 74 -3.178111 5 Li px 134 2.997468 7 Li pz - 76 2.753679 5 Li pz 103 -2.509104 6 Li px - 105 2.504894 6 Li pz 132 -2.504627 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.311008D-02 - MO Center= -8.0D-01, -1.2D+00, -7.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.425281 7 Li s 73 7.145066 5 Li s - 17 2.919505 1 Li pz 15 -2.819240 1 Li px - 134 1.684868 7 Li pz 74 -1.625411 5 Li px - 133 -0.928632 7 Li py 75 0.914261 5 Li py - 132 -0.715233 7 Li px 76 0.685008 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.097954D-02 - MO Center= -1.5D-01, 2.1D-01, -1.3D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.926411 1 Li s 102 -32.554349 6 Li s - 103 5.809983 6 Li px 105 5.712357 6 Li pz - 10 5.492737 1 Li s 15 4.957074 1 Li px - 17 4.890567 1 Li pz 131 -4.205957 7 Li s - 73 -4.165826 5 Li s 16 3.677912 1 Li py - - Vector 30 Occ=0.000000D+00 E=-3.633562D-02 - MO Center= -6.1D-01, -6.0D-01, -6.2D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.903657 1 Li s 131 -9.573529 7 Li s - 73 -9.285463 5 Li s 102 5.924351 6 Li s - 10 2.184432 1 Li s 132 -1.918596 7 Li px - 76 -1.903264 5 Li pz 43 1.648096 3 H s - 127 -1.564515 7 Li s 69 -1.548795 5 Li s - - Vector 31 Occ=0.000000D+00 E=-3.430163D-02 - MO Center= -3.6D-01, -2.3D+00, -3.6D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.479979 1 Li s 102 -24.909296 6 Li s - 98 -5.621763 6 Li s 15 3.782131 1 Li px - 17 3.792563 1 Li pz 104 3.605631 6 Li py - 103 3.389201 6 Li px 105 3.351320 6 Li pz - 10 2.265525 1 Li s 33 2.065100 2 H s - - Vector 32 Occ=0.000000D+00 E=-3.238432D-02 - MO Center= -9.8D-01, -1.8D+00, -1.0D+00, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.343808 6 Li s 131 -13.262014 7 Li s - 73 -12.879417 5 Li s 14 8.295749 1 Li s - 76 -4.513456 5 Li pz 132 -4.519642 7 Li px - 103 -2.546544 6 Li px 105 -2.525798 6 Li pz - 98 -1.839437 6 Li s 104 -1.486943 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.822442D-02 - MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.257350 1 Li s 102 -6.793062 6 Li s - 16 -3.727687 1 Li py 75 2.494954 5 Li py - 133 2.481919 7 Li py 15 2.436818 1 Li px - 17 2.168732 1 Li pz 73 -1.946210 5 Li s - 131 -1.461842 7 Li s 103 1.304590 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.746672D-02 - MO Center= 8.7D-01, -8.7D-01, 8.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.416108 5 Li s 131 -8.202641 7 Li s - 17 6.869502 1 Li pz 15 -6.806009 1 Li px - 105 -4.738145 6 Li pz 103 4.627898 6 Li px - 74 -4.268789 5 Li px 134 4.208310 7 Li pz - 33 -1.663229 2 H s 53 1.566372 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.622908D-02 - MO Center= 1.0D+00, -1.0D+00, 1.1D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.881771 6 Li s 98 -7.637831 6 Li s - 33 4.815699 2 H s 53 4.772471 4 H s - 14 -3.950670 1 Li s 73 -3.059770 5 Li s - 10 3.016690 1 Li s 105 -2.750872 6 Li pz - 69 -2.714974 5 Li s 127 -2.723241 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.564168D-02 - MO Center= -1.7D+00, -2.3D+00, -1.8D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.819819 5 Li s 131 -51.605409 7 Li s - 17 20.821118 1 Li pz 15 -20.569070 1 Li px - 74 -8.046744 5 Li px 134 8.082558 7 Li pz - 76 7.975441 5 Li pz 132 -7.788890 7 Li px - 103 -3.510970 6 Li px 105 3.429275 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.406644D-02 - MO Center= 2.6D-01, -1.4D+00, 3.6D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.100760 1 Li s 131 -19.565600 7 Li s - 73 -17.772098 5 Li s 102 -7.755590 6 Li s - 134 4.936148 7 Li pz 10 -4.663971 1 Li s - 74 4.551765 5 Li px 132 -3.561214 7 Li px - 76 -3.384919 5 Li pz 17 3.109809 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.203674D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.832926 6 Li s 73 -18.625918 5 Li s - 131 -18.100502 7 Li s 14 11.031769 1 Li s - 74 4.677553 5 Li px 134 4.631252 7 Li pz - 103 -4.361891 6 Li px 105 -4.292477 6 Li pz - 17 -3.661348 1 Li pz 15 -3.467547 1 Li px - - Vector 39 Occ=0.000000D+00 E=-1.827210D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 77.880809 5 Li s 131 -78.112168 7 Li s - 17 40.829352 1 Li pz 15 -40.168414 1 Li px - 134 15.141557 7 Li pz 74 -14.993689 5 Li px - 76 6.410656 5 Li pz 132 -6.176398 7 Li px - 75 -2.741769 5 Li py 133 2.693984 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.093811D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.965223 7 Li s 73 24.802093 5 Li s - 17 13.735049 1 Li pz 15 -13.500544 1 Li px - 127 -5.988131 7 Li s 69 5.954762 5 Li s - 13 4.718325 1 Li pz 11 -4.658088 1 Li px - 134 3.746838 7 Li pz 74 -3.703900 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.216854D-03 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.962559 1 Li s 73 -14.735756 5 Li s - 131 -14.467120 7 Li s 98 6.045652 6 Li s - 10 -4.475144 1 Li s 102 -3.552820 6 Li s - 74 3.005661 5 Li px 134 3.005840 7 Li pz - 15 2.974405 1 Li px 76 -2.981229 5 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.090216D-04 - MO Center= -1.3D-01, -1.9D+00, -1.5D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.472880 1 Li s 73 -2.464207 5 Li s - 131 -2.422569 7 Li s 16 1.325375 1 Li py - 12 -0.790501 1 Li py 104 0.783303 6 Li py - 150 -0.746125 8 H s 100 -0.728480 6 Li py - 98 0.709889 6 Li s 71 -0.651501 5 Li py - - Vector 43 Occ=0.000000D+00 E= 8.547352D-03 - MO Center= -9.2D-01, -1.1D+00, -9.0D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.742395 1 Li s 102 -8.826614 6 Li s - 10 3.658569 1 Li s 98 2.756244 6 Li s - 33 -2.025170 2 H s 53 -2.030543 4 H s - 131 -1.578664 7 Li s 103 1.567065 6 Li px - 105 1.543638 6 Li pz 72 -1.473159 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247718D-02 - MO Center= -6.9D-01, -1.8D+00, -7.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.262233 5 Li s 131 -2.235417 7 Li s - 17 1.433954 1 Li pz 129 1.395583 7 Li py - 71 -1.385078 5 Li py 15 -1.267956 1 Li px - 67 0.924993 5 Li py 125 -0.924214 7 Li py - 75 0.802910 5 Li py 133 -0.768296 7 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304730D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.161134 5 Li s 131 -16.212598 7 Li s - 17 12.611111 1 Li pz 15 -12.467346 1 Li px - 74 -3.642934 5 Li px 134 3.650545 7 Li pz - 105 -3.287383 6 Li pz 69 3.153752 5 Li s - 103 3.165758 6 Li px 127 -3.164766 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.572921D-02 - MO Center= 2.7D-01, -1.8D-01, 2.8D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.237813 1 Li s 102 -16.980041 6 Li s - 131 -11.231571 7 Li s 73 -10.920810 5 Li s - 17 4.122586 1 Li pz 15 4.043578 1 Li px - 98 -3.787469 6 Li s 103 3.467502 6 Li px - 105 3.404941 6 Li pz 69 3.341598 5 Li s - - Vector 47 Occ=0.000000D+00 E= 1.861792D-02 - MO Center= 1.6D-01, 1.1D+00, 1.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.044272 6 Li s 73 -20.529365 5 Li s - 131 -19.838938 7 Li s 14 11.526187 1 Li s - 103 -4.455896 6 Li px 105 -4.414271 6 Li pz - 76 -4.332303 5 Li pz 132 -4.187435 7 Li px - 74 3.008858 5 Li px 134 2.968105 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.181165D-02 - MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.506761 6 Li s 14 -31.465574 1 Li s - 98 -9.145681 6 Li s 10 6.150630 1 Li s - 103 -5.929009 6 Li px 105 -5.800059 6 Li pz - 15 -5.004452 1 Li px 17 -4.922843 1 Li pz - 131 -3.864753 7 Li s 73 -3.768923 5 Li s - - Vector 49 Occ=0.000000D+00 E= 2.713190D-02 - MO Center= 1.8D-01, -1.3D+00, 1.6D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.158879 6 Li s 73 -7.650783 5 Li s - 131 -7.224056 7 Li s 105 -2.332594 6 Li pz - 103 -2.315219 6 Li px 104 -2.025273 6 Li py - 76 -1.954559 5 Li pz 132 -1.872845 7 Li px - 14 -1.627456 1 Li s 99 -1.420464 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.950683D-02 - MO Center= -4.8D-01, -1.5D+00, -4.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.964872 7 Li s 73 25.696113 5 Li s - 17 9.641819 1 Li pz 15 -9.479264 1 Li px - 69 -5.125729 5 Li s 127 5.126915 7 Li s - 76 4.152432 5 Li pz 132 -4.153409 7 Li px - 134 3.204797 7 Li pz 74 -3.103450 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.157554D-02 - MO Center= -9.4D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.459209 5 Li s 131 -45.540745 7 Li s - 17 22.333187 1 Li pz 15 -21.943485 1 Li px - 134 8.639060 7 Li pz 74 -8.555924 5 Li px - 69 -7.813479 5 Li s 127 7.831247 7 Li s - 13 -6.482177 1 Li pz 11 6.368137 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.108678D-02 - MO Center= -6.3D-01, -1.8D+00, -6.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.911832 1 Li s 12 2.385066 1 Li py - 16 -2.052476 1 Li py 131 -1.485290 7 Li s - 73 -1.387857 5 Li s 8 -1.284804 1 Li py - 75 0.908340 5 Li py 133 0.911137 7 Li py - 71 -0.840844 5 Li py 129 -0.843715 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.421241D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.746379 1 Li s 131 -14.090996 7 Li s - 73 -13.921100 5 Li s 10 -5.054102 1 Li s - 98 -5.026170 6 Li s 134 3.555206 7 Li pz - 53 3.486067 4 H s 74 3.490943 5 Li px - 33 3.458789 2 H s 127 2.659470 7 Li s - - Vector 54 Occ=0.000000D+00 E= 5.300262D-02 - MO Center= -1.3D-01, -1.6D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.642166 7 Li s 53 4.257287 4 H s - 73 -3.885643 5 Li s 33 -2.803223 2 H s - 17 -2.368653 1 Li pz 15 2.287481 1 Li px - 69 -2.054587 5 Li s 127 1.294152 7 Li s - 134 -0.789666 7 Li pz 14 -0.779504 1 Li s - - Vector 55 Occ=0.000000D+00 E= 5.675036D-02 - MO Center= -5.9D-02, -1.1D+00, 4.2D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -10.035463 6 Li s 33 9.345806 2 H s - 53 8.676576 4 H s 10 8.409277 1 Li s - 14 -8.222576 1 Li s 73 5.922858 5 Li s - 131 5.106880 7 Li s 127 -4.816221 7 Li s - 69 -4.498810 5 Li s 99 2.760998 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.038747D-02 - MO Center= -4.0D-01, -1.2D+00, -4.2D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.994876 4 H s 33 10.925553 2 H s - 131 -10.924553 7 Li s 73 10.824386 5 Li s - 17 6.702950 1 Li pz 15 -6.587281 1 Li px - 69 6.157172 5 Li s 127 -6.145619 7 Li s - 72 2.410658 5 Li pz 128 -2.383519 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.081867D-02 - MO Center= -3.8D-01, 1.3D-01, -3.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.331319 2 H s 53 6.356726 4 H s - 10 -3.926884 1 Li s 14 2.675459 1 Li s - 69 -2.172311 5 Li s 127 -2.181697 7 Li s - 150 -2.065918 8 H s 43 2.031867 3 H s - 11 -1.816162 1 Li px 13 -1.759615 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.610064D-02 - MO Center= 1.6D-01, 4.5D-01, 1.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.048735 6 Li s 53 7.974485 4 H s - 33 7.823254 2 H s 98 -3.758671 6 Li s - 73 -3.711663 5 Li s 131 -3.599375 7 Li s - 69 -2.657578 5 Li s 127 -2.562902 7 Li s - 43 -2.438644 3 H s 10 -2.422564 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.425040D-02 - MO Center= -5.3D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.886872 2 H s 53 -6.785827 4 H s - 131 -5.742206 7 Li s 73 5.620013 5 Li s - 17 2.818958 1 Li pz 15 -2.780429 1 Li px - 68 1.496748 5 Li pz 65 1.480608 5 Li s - 123 -1.485954 7 Li s 124 -1.485289 7 Li px - - Vector 60 Occ=0.000000D+00 E= 9.194698D-02 - MO Center= -3.2D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.185084 7 Li s 69 10.086044 5 Li s - 33 7.589816 2 H s 53 -7.431709 4 H s - 13 6.240763 1 Li pz 11 -6.115360 1 Li px - 131 5.336940 7 Li s 73 -5.233493 5 Li s - 130 3.005249 7 Li pz 70 -2.943805 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.554214D-02 - MO Center= 7.9D-02, 6.0D-01, 7.5D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.381312 6 Li s 150 -2.646336 8 H s - 43 2.255998 3 H s 98 2.235850 6 Li s - 73 -1.684989 5 Li s 53 -1.609049 4 H s - 149 1.581455 8 H s 10 -1.462311 1 Li s - 42 -1.404947 3 H s 131 -1.224218 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007891D-01 - MO Center= -7.3D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.778491 5 Li dxy 145 -0.774159 7 Li dyz - 127 -0.672444 7 Li s 69 0.645900 5 Li s - 33 0.535094 2 H s 53 -0.486320 4 H s - 13 0.418741 1 Li pz 11 -0.399375 1 Li px - 28 0.378248 1 Li dyz 25 -0.368265 1 Li dxy - - Vector 63 Occ=0.000000D+00 E= 1.261006D-01 - MO Center= 5.2D-02, -1.2D+00, 5.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.899811 2 H s 53 -3.890781 4 H s - 10 3.643941 1 Li s 94 1.974077 6 Li s - 102 1.730684 6 Li s 14 -1.489013 1 Li s - 95 -1.464178 6 Li px 97 -1.433192 6 Li pz - 68 1.202521 5 Li pz 124 1.204129 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337836D-01 - MO Center= -4.6D-01, -1.5D+00, -5.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.315959 2 H s 53 -4.253307 4 H s - 13 -2.644673 1 Li pz 11 2.588851 1 Li px - 69 -2.212736 5 Li s 127 2.200505 7 Li s - 130 -1.094872 7 Li pz 70 1.087344 5 Li px - 123 -1.006000 7 Li s 65 0.998482 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400106D-01 - MO Center= -8.0D-01, -1.7D+00, -7.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 3.857577 4 H s 33 3.808043 2 H s - 10 -2.251738 1 Li s 14 1.378780 1 Li s - 98 -1.058932 6 Li s 94 -0.999799 6 Li s - 11 -0.926543 1 Li px 127 -0.860703 7 Li s - 13 -0.843819 1 Li pz 84 -0.809371 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.440636D-01 - MO Center= -7.8D-01, -1.6D+00, -7.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.017191 6 Li s 73 -1.479932 5 Li s - 131 -1.422102 7 Li s 53 -1.005808 4 H s - 14 -0.992588 1 Li s 33 -0.971286 2 H s - 98 0.768994 6 Li s 84 -0.731305 5 Li dxy - 145 -0.730169 7 Li dyz 103 -0.624673 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.671989D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.673728 6 Li s 73 -0.955185 5 Li s - 87 -0.913164 5 Li dyz 131 -0.917514 7 Li s - 142 -0.898353 7 Li dxy 145 0.774906 7 Li dyz - 84 0.759234 5 Li dxy 14 -0.668319 1 Li s - 43 -0.439414 3 H s 113 -0.422874 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834345D-01 - MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.073486 6 Li dyz 113 1.056014 6 Li dxy - 142 0.679058 7 Li dxy 87 -0.673140 5 Li dyz - 117 0.305032 6 Li dzz 112 -0.299390 6 Li dxx - 144 0.275251 7 Li dyy 86 -0.272616 5 Li dyy - 85 0.265022 5 Li dxz 143 -0.260213 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983502D-01 - MO Center= -2.6D-01, -1.3D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.361363 6 Li s 33 -2.289985 2 H s - 53 -2.290226 4 H s 69 -1.537137 5 Li s - 127 -1.519061 7 Li s 102 -1.498437 6 Li s - 99 -1.343321 6 Li px 101 -1.323852 6 Li pz - 14 1.231490 1 Li s 85 1.147497 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.142527D-01 - MO Center= -2.5D-01, -1.4D+00, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.240735 2 H s 53 12.297304 4 H s - 98 -9.269940 6 Li s 14 -5.619876 1 Li s - 94 -3.941429 6 Li s 69 -3.406401 5 Li s - 127 -3.405141 7 Li s 6 -2.842808 1 Li s - 65 -2.582109 5 Li s 123 -2.571511 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.244633D-01 - MO Center= 3.4D-01, -1.0D+00, 3.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.993083 6 Li s 14 -4.397463 1 Li s - 53 -3.383810 4 H s 33 -3.351666 2 H s - 131 2.162981 7 Li s 73 2.125388 5 Li s - 52 -1.620182 4 H s 32 -1.601632 2 H s - 94 1.299527 6 Li s 99 -1.287441 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.346199D-01 - MO Center= -2.9D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.255669 7 Li s 73 6.215297 5 Li s - 17 4.580787 1 Li pz 15 -4.506176 1 Li px - 69 2.852271 5 Li s 127 -2.857176 7 Li s - 33 2.341234 2 H s 53 -2.343792 4 H s - 32 1.561109 2 H s 52 -1.546408 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.457221D-01 - MO Center= -9.3D-01, -1.7D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.647378 2 H s 53 -6.602689 4 H s - 73 -5.119147 5 Li s 131 5.125257 7 Li s - 69 2.757566 5 Li s 127 -2.767602 7 Li s - 17 -2.063099 1 Li pz 15 2.013036 1 Li px - 52 -1.972419 4 H s 32 1.950963 2 H s - - Vector 74 Occ=0.000000D+00 E= 2.540872D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.567963 6 Li s 14 -1.278342 1 Li s - 113 -1.099993 6 Li dxy 116 -1.079200 6 Li dyz - 25 -1.064580 1 Li dxy 28 -1.051725 1 Li dyz - 26 0.817429 1 Li dxz 27 -0.809867 1 Li dyy - 115 -0.755315 6 Li dyy 98 0.724847 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764867D-01 - MO Center= -1.2D-01, -1.2D+00, -7.7D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.893547 1 Li s 94 5.320830 6 Li s - 33 -5.282086 2 H s 32 -5.052229 2 H s - 53 -4.873009 4 H s 52 -4.810949 4 H s - 102 -3.453633 6 Li s 95 -3.429936 6 Li px - 124 3.248260 7 Li px 97 -3.227025 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.775366D-01 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.769441 4 H s 33 3.580630 2 H s - 52 -2.518876 4 H s 32 2.299014 2 H s - 97 -1.431173 6 Li pz 69 1.318137 5 Li s - 95 1.281995 6 Li px 68 1.274786 5 Li pz - 127 -1.226313 7 Li s 65 1.130994 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.813117D-01 - MO Center= -8.1D-01, -1.7D+00, -8.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.502560 4 H s 33 8.366616 2 H s - 52 -5.422033 4 H s 32 5.306191 2 H s - 97 -3.120639 6 Li pz 69 3.078753 5 Li s - 95 3.030312 6 Li px 127 -3.034688 7 Li s - 68 2.897992 5 Li pz 124 -2.819395 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.998434D-01 - MO Center= -4.4D-01, -1.4D+00, -4.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.693400 1 Li s 102 -11.626815 6 Li s - 10 -5.628035 1 Li s 6 -4.806157 1 Li s - 7 -3.758053 1 Li px 9 -3.734559 1 Li pz - 94 2.973831 6 Li s 95 -2.965331 6 Li px - 97 -2.944836 6 Li pz 98 2.801558 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125421D-01 - MO Center= -6.2D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.820304 2 H s 53 -6.820798 4 H s - 69 6.049194 5 Li s 127 -6.053403 7 Li s - 73 -5.344871 5 Li s 131 5.327835 7 Li s - 65 3.633961 5 Li s 123 -3.632870 7 Li s - 32 3.400693 2 H s 52 -3.388965 4 H s - - Vector 80 Occ=0.000000D+00 E= 3.315012D-01 - MO Center= -3.7D-01, -7.6D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.742375 1 Li s 131 -6.428458 7 Li s - 73 -6.358639 5 Li s 10 -2.709023 1 Li s - 123 2.503202 7 Li s 65 2.483889 5 Li s - 26 2.002127 1 Li dxz 69 1.839411 5 Li s - 127 1.844988 7 Li s 102 1.630670 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.615253D-01 - MO Center= -2.3D-01, -4.2D-01, -3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.953250 6 Li s 14 -5.884206 1 Li s - 53 5.274085 4 H s 33 4.663074 2 H s - 98 -2.939412 6 Li s 73 -1.944828 5 Li s - 69 -1.902091 5 Li s 127 -1.864202 7 Li s - 6 1.626693 1 Li s 105 -1.597655 6 Li pz - - Vector 82 Occ=0.000000D+00 E= 3.622032D-01 - MO Center= -1.6D-01, 1.1D-01, -1.8D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.739247 6 Li s 131 -3.460145 7 Li s - 73 -2.984765 5 Li s 33 1.984826 2 H s - 14 -1.841378 1 Li s 53 1.672989 4 H s - 98 -1.654799 6 Li s 103 -1.431217 6 Li px - 105 -1.374113 6 Li pz 94 -0.984675 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.631601D-01 - MO Center= 2.4D-01, 9.8D-01, 2.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.773201 6 Li s 73 -5.941339 5 Li s - 131 -5.550280 7 Li s 14 2.327352 1 Li s - 10 -2.099119 1 Li s 94 -1.678966 6 Li s - 6 -1.610245 1 Li s 103 -1.438836 6 Li px - 105 -1.426615 6 Li pz 33 -1.360961 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.640066D-01 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.234820 7 Li s 73 13.101121 5 Li s - 33 7.867620 2 H s 53 -7.585780 4 H s - 17 5.911312 1 Li pz 15 -5.869156 1 Li px - 32 3.209980 2 H s 52 -3.211378 4 H s - 95 2.574065 6 Li px 97 -2.542257 6 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.715513D-01 - MO Center= -6.9D-01, -1.6D+00, -6.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.612039 1 Li s 10 2.441742 1 Li s - 94 -2.389922 6 Li s 102 -2.273598 6 Li s - 98 -2.004628 6 Li s 33 1.282831 2 H s - 6 1.199117 1 Li s 53 1.176713 4 H s - 127 -1.093655 7 Li s 69 -1.062320 5 Li s - - Vector 86 Occ=0.000000D+00 E= 3.732520D-01 - MO Center= -8.0D-01, -1.6D+00, -7.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.164650 7 Li py 67 1.157493 5 Li py - 121 0.832125 7 Li py 63 -0.825904 5 Li py - 129 0.712318 7 Li py 71 -0.707592 5 Li py - 28 0.536670 1 Li dyz 25 -0.527084 1 Li dxy - 66 -0.324804 5 Li px 126 0.325223 7 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866902D-01 - MO Center= -5.6D-01, -1.6D+00, -6.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.582041 6 Li s 33 -2.815021 2 H s - 53 -2.635647 4 H s 94 -1.942576 6 Li s - 131 -1.856275 7 Li s 73 -1.828538 5 Li s - 115 1.615657 6 Li dyy 112 1.553769 6 Li dxx - 117 1.518590 6 Li dzz 127 1.206491 7 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890210D-01 - MO Center= -4.4D-02, -1.2D+00, 6.8D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.824806 4 H s 33 2.657000 2 H s - 11 0.916061 1 Li px 13 -0.871800 1 Li pz - 31 0.697510 2 H s 51 -0.695052 4 H s - 99 0.621409 6 Li px 101 -0.613690 6 Li pz - 88 0.600521 5 Li dzz 126 0.596873 7 Li pz - - Vector 89 Occ=0.000000D+00 E= 3.932079D-01 - MO Center= 6.6D-01, -7.3D-01, 6.4D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.432680 6 Li py 102 -1.201492 6 Li s - 92 -1.112864 6 Li py 100 -1.028557 6 Li py - 131 0.583876 7 Li s 73 0.568320 5 Li s - 104 0.562241 6 Li py 95 -0.501621 6 Li px - 97 -0.482666 6 Li pz 8 -0.451997 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126170D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.661422 1 Li py 12 -1.227351 1 Li py - 4 -1.184251 1 Li py 16 0.778985 1 Li py - 7 -0.428111 1 Li px 9 -0.408925 1 Li pz - 75 -0.389179 5 Li py 133 -0.389897 7 Li py - 102 0.372189 6 Li s 71 0.365871 5 Li py - - Vector 91 Occ=0.000000D+00 E= 4.152502D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.788438 4 H s 33 5.750421 2 H s - 98 -3.436771 6 Li s 95 2.667513 6 Li px - 97 2.652723 6 Li pz 68 -2.201762 5 Li pz - 124 -2.178531 7 Li px 88 -2.143803 5 Li dzz - 141 -2.124434 7 Li dxx 112 -1.997696 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.255001D-01 - MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.354937 2 H s 53 -5.248342 4 H s - 97 -3.076521 6 Li pz 95 3.044277 6 Li px - 32 2.771588 2 H s 52 -2.736864 4 H s - 73 -2.271099 5 Li s 127 -2.254862 7 Li s - 69 2.231944 5 Li s 131 2.229450 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.437906D-01 - MO Center= -6.0D-01, -1.1D+00, -5.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.715282 4 H s 33 -5.630701 2 H s - 26 5.206982 1 Li dxz 98 4.042067 6 Li s - 68 2.993897 5 Li pz 124 2.950088 7 Li px - 88 2.511284 5 Li dzz 141 2.478382 7 Li dxx - 102 -2.416783 6 Li s 146 2.422023 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.592143D-01 - MO Center= 7.6D-01, 3.9D+00, 7.8D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.246135 1 Li pz 7 1.233423 1 Li px - 32 1.197410 2 H s 52 -1.192856 4 H s - 13 0.786249 1 Li pz 11 -0.770154 1 Li px - 53 -0.723580 4 H s 131 -0.715056 7 Li s - 33 0.671530 2 H s 73 0.670521 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.698323D-01 - MO Center= -8.1D-01, -1.3D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.032332 5 Li s 131 -7.051264 7 Li s - 33 -5.157124 2 H s 127 5.176762 7 Li s - 69 -5.145530 5 Li s 32 -5.107108 2 H s - 52 5.093380 4 H s 53 5.110454 4 H s - 9 4.080880 1 Li pz 7 -4.040241 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.874125D-01 - MO Center= -4.1D-01, -5.7D-01, -4.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 3.371069 1 Li dzz 24 3.349134 1 Li dxx - 95 2.416780 6 Li px 97 2.419997 6 Li pz - 9 2.315935 1 Li pz 7 2.292868 1 Li px - 6 -1.967747 1 Li s 112 -1.934348 6 Li dxx - 117 -1.926358 6 Li dzz 102 1.898331 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.069406D-01 - MO Center= 5.9D-01, 2.6D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.522451 6 Li s 33 -4.828543 2 H s - 53 -4.774219 4 H s 94 2.280878 6 Li s - 99 -1.787183 6 Li px 10 -1.742162 1 Li s - 101 -1.746017 6 Li pz 124 1.517648 7 Li px - 68 1.505916 5 Li pz 141 1.381376 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.902 0.716 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.760 0.897 0.989 0.960 0.944 0.891 0.847 0.811 0.772 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.689 0.706 0.632 0.714 0.686 0.967 0.609 0.707 0.768 0.614 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.881 0.707 0.938 0.616 0.846 0.832 0.788 0.899 0.846 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.895 0.946 0.906 0.904 0.903 0.900 0.836 0.825 0.987 0.679 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.709 0.894 0.908 0.840 0.877 0.956 0.955 0.750 0.974 0.728 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.972 0.958 0.974 0.958 0.981 0.994 0.995 0.951 0.948 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.834 0.826 0.995 0.986 0.958 0.931 0.950 0.952 0.911 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.815 0.739 0.918 0.974 0.711 0.894 0.987 0.836 0.985 0.877 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.904 0.966 0.996 0.996 0.991 0.993 0.999 0.993 0.992 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.962 0.964 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.971 0.882 0.895 0.911 0.653 0.876 0.911 0.819 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.774 0.764 0.854 0.968 0.992 0.774 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.935 0.927 0.985 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60716078 y = -2.00584699 z = -0.61339789 - - moments of inertia (a.u.) - ------------------ - 621.755956843627 -87.048319980256 216.832016138888 - -87.048319980256 723.572582516973 -86.207044423311 - 216.832016138888 -86.207044423311 613.763156677201 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.256470 4.896514 1.815712 -6.455755 - 1 0 1 0 -2.109547 11.182277 7.246573 -20.538396 - 1 0 0 1 0.221325 4.892016 1.846410 -6.517101 - - 2 2 0 0 3.797013 -94.688832 -68.343957 166.829801 - 2 1 1 0 0.461514 -41.452292 -29.286530 71.200335 - 2 1 0 1 -18.017675 36.176996 34.564963 -88.759634 - 2 0 2 0 -11.160476 -143.132401 -121.608056 253.579981 - 2 0 1 1 0.438162 -41.479061 -29.525975 71.443198 - 2 0 0 2 4.422389 -96.373884 -69.886154 170.682427 - - Line search: - step= 1.00 grad=-1.5D-06 hess= 8.6D-07 energy= -29.708989 mode=accept - new step= 1.00 predicted energy= -29.708989 - - -------- - Step 62 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12375644 -1.84503939 -1.11606463 - 2 h 1.0000 -1.15593601 -1.25462651 1.06406414 - 3 h 1.0000 0.63332469 4.41557800 0.65479157 - 4 h 1.0000 1.05467094 -1.25541478 -1.18422340 - 5 li 3.0000 1.60849838 -1.59649975 -3.12288423 - 6 li 3.0000 0.87857800 -0.73983085 0.85382652 - 7 li 3.0000 -3.08381262 -1.60795212 1.64629170 - 8 h 1.0000 1.21317956 4.59397752 1.23315779 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5590615206 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4557553672 -20.5383964579 -6.5171013874 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708989154174 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.123592 -3.486619 -2.109056 -0.000000 0.000021 0.000003 - 2 h -2.184402 -2.370900 2.010790 -0.000012 0.000008 0.000022 - 3 h 1.196810 8.344232 1.237377 0.000169 -0.000017 0.000163 - 4 h 1.993039 -2.372390 -2.237858 0.000008 -0.000030 0.000022 - 5 li 3.039621 -3.016947 -5.901395 0.000007 0.000012 -0.000033 - 6 li 1.660272 -1.398078 1.613498 0.000006 -0.000019 -0.000010 - 7 li -5.827561 -3.038589 3.111040 -0.000009 -0.000003 -0.000006 - 8 h 2.292577 8.681359 2.330330 -0.000168 0.000028 -0.000161 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.22 | - ---------------------------------------- - | WALL | 0.01 | 4.22 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 62 -29.70898915 -6.2D-07 0.00017 0.00007 0.00689 0.01772 3578.6 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3506.4 - Time prior to 1st pass: 3506.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089898142 -4.53D+01 1.71D-05 3.49D-07 3510.0 - 8.49D-06 3.41D-07 - d= 0,ls=0.0,diis 2 -29.7089899020 -8.78D-08 4.34D-05 7.95D-08 3513.4 - 4.41D-06 3.83D-08 - d= 0,ls=0.0,diis 3 -29.7089876470 2.26D-06 3.64D-05 8.00D-07 3516.9 - 2.86D-06 2.53D-07 - d= 0,ls=0.0,diis 4 -29.7089900891 -2.44D-06 3.57D-06 1.30D-08 3520.4 - 8.34D-07 7.08D-09 - d= 0,ls=0.0,diis 5 -29.7089901172 -2.81D-08 1.80D-06 4.90D-10 3523.8 - 2.24D-07 1.86D-10 - - - Total DFT energy = -29.708990117221 - One electron energy = -69.923969250597 - Coulomb energy = 30.486044914349 - Exchange-Corr. energy = -5.829977751494 - Nuclear repulsion energy = 15.558911970521 - - Numeric. integr. density = 15.000000113028 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781674D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587257 5 Li s 61 0.434718 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781618D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587255 7 Li s 119 0.434734 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772197D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434258 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751937D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429688 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418871D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246378 3 H s 148 0.247023 8 H s - 102 0.213744 6 Li s 42 0.198962 3 H s - 40 0.182406 3 H s 147 0.181828 8 H s - 149 0.179636 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918066D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312826 2 H s 52 0.311869 4 H s - 94 0.234844 6 Li s 6 0.189244 1 Li s - 31 0.166217 2 H s 51 0.165989 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651674D-01 - MO Center= -1.2D-01, -1.3D+00, -1.3D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.328163 2 H s 52 -0.328355 4 H s - 31 0.185868 2 H s 51 -0.186087 4 H s - 73 0.156709 5 Li s 131 -0.156864 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612337D-01 - MO Center= -1.6D+00, -2.0D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.285466 6 Li s 10 0.259737 1 Li s - 65 0.230035 5 Li s 123 0.230156 7 Li s - 6 0.227229 1 Li s 69 0.216708 5 Li s - 127 0.216647 7 Li s 98 -0.164652 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471288D-01 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.318520 5 Li s 123 -0.317744 7 Li s - 73 0.297840 5 Li s 131 -0.296897 7 Li s - 69 0.220019 5 Li s 127 -0.218993 7 Li s - 68 -0.171301 5 Li pz 124 0.171643 7 Li px - 33 0.156014 2 H s 53 -0.155138 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322212D-01 - MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.196479 1 Li s 102 -0.539168 6 Li s - 98 -0.528377 6 Li s 73 -0.420717 5 Li s - 131 -0.419613 7 Li s 10 0.383693 1 Li s - 69 -0.383334 5 Li s 127 -0.384750 7 Li s - 6 0.265927 1 Li s 94 -0.241802 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208764D-01 - MO Center= -2.9D-01, -1.8D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.567300 6 Li s 102 0.326853 6 Li s - 33 -0.285787 2 H s 53 -0.281820 4 H s - 100 -0.256224 6 Li py 73 -0.233931 5 Li s - 131 -0.231892 7 Li s 43 -0.172461 3 H s - 8 -0.168667 1 Li py 14 0.166421 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169807D-01 - MO Center= 3.8D-01, -7.0D-01, 3.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.370168 6 Li s 131 -0.525950 7 Li s - 73 -0.510082 5 Li s 98 0.398387 6 Li s - 94 0.308025 6 Li s 10 0.260998 1 Li s - 53 -0.239193 4 H s 33 -0.233532 2 H s - 99 0.213058 6 Li px 101 0.206527 6 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.139173D-01 - MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.623057 5 Li s 131 -1.626679 7 Li s - 17 0.706393 1 Li pz 15 -0.693158 1 Li px - 33 0.396047 2 H s 53 -0.393809 4 H s - 70 0.336020 5 Li px 130 -0.335260 7 Li pz - 101 -0.324445 6 Li pz 99 0.317013 6 Li px - - Vector 14 Occ=0.000000D+00 E=-9.837235D-02 - MO Center= -8.0D-01, -1.6D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.396518 5 Li py 129 -0.397377 7 Li py - 131 -0.309336 7 Li s 73 0.288474 5 Li s - 67 0.197461 5 Li py 125 -0.196995 7 Li py - 133 -0.192161 7 Li py 75 0.190831 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.555548D-02 - MO Center= 2.8D-01, -4.8D-01, 2.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -1.002471 2 H s 53 -1.003670 4 H s - 14 0.948736 1 Li s 10 -0.729592 1 Li s - 43 0.676404 3 H s 100 -0.616706 6 Li py - 150 -0.592665 8 H s 98 0.561292 6 Li s - 99 -0.503733 6 Li px 101 -0.497884 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.367266D-02 - MO Center= 6.7D-01, -7.5D-01, 6.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.686923 1 Li s 98 1.192767 6 Li s - 131 -0.985186 7 Li s 73 -0.978401 5 Li s - 102 -0.913282 6 Li s 100 -0.900963 6 Li py - 104 -0.650383 6 Li py 16 0.557936 1 Li py - 10 -0.475222 1 Li s 12 0.465202 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.875761D-02 - MO Center= 6.5D-01, -7.6D-01, 7.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.495215 5 Li s 131 -2.206560 7 Li s - 33 -1.734122 2 H s 53 1.728960 4 H s - 15 -1.087215 1 Li px 17 0.939334 1 Li pz - 101 0.751883 6 Li pz 103 -0.730871 6 Li px - 105 0.720777 6 Li pz 99 -0.694766 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.828185D-02 - MO Center= -4.3D-01, -6.9D-01, -6.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.193708 1 Li s 102 -2.749809 6 Li s - 131 -1.964723 7 Li s 73 -1.605900 5 Li s - 17 1.206391 1 Li pz 15 1.066138 1 Li px - 10 -0.965920 1 Li s 43 0.702837 3 H s - 150 -0.648265 8 H s 69 -0.572060 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.195819D-02 - MO Center= 2.4D-01, 2.6D-01, 2.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.322757 6 Li s 73 -1.628066 5 Li s - 131 -1.618198 7 Li s 98 -1.269659 6 Li s - 132 -0.521121 7 Li px 76 -0.516712 5 Li pz - 33 0.469114 2 H s 150 0.467942 8 H s - 53 0.453737 4 H s 14 0.391626 1 Li s - - Vector 20 Occ=0.000000D+00 E=-7.085777D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.842805 6 Li s 73 -1.982268 5 Li s - 131 -1.983899 7 Li s 10 -1.078090 1 Li s - 150 -0.927697 8 H s 98 0.896301 6 Li s - 43 0.882200 3 H s 69 0.880892 5 Li s - 127 0.884474 7 Li s 103 -0.781347 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.918294D-02 - MO Center= 1.3D-01, -1.5D+00, 1.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.781536 1 Li s 73 -2.343791 5 Li s - 131 -2.347654 7 Li s 98 -0.919572 6 Li s - 15 0.856694 1 Li px 17 0.846499 1 Li pz - 12 0.587166 1 Li py 102 0.580336 6 Li s - 75 -0.573904 5 Li py 133 -0.574997 7 Li py - - Vector 22 Occ=0.000000D+00 E=-6.672164D-02 - MO Center= -2.2D+00, -2.1D+00, -2.2D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.551464 5 Li s 131 -6.579084 7 Li s - 17 2.024232 1 Li pz 15 -1.990005 1 Li px - 134 1.028683 7 Li pz 74 -1.014717 5 Li px - 69 -0.960103 5 Li s 127 0.959763 7 Li s - 76 0.498619 5 Li pz 132 -0.485780 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.395637D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.246250 1 Li py 98 -1.244706 6 Li s - 133 -0.892255 7 Li py 14 -0.886445 1 Li s - 75 -0.890642 5 Li py 33 0.799905 2 H s - 53 0.800914 4 H s 15 -0.718595 1 Li px - 17 -0.721100 1 Li pz 102 0.701573 6 Li s - - Vector 24 Occ=0.000000D+00 E=-6.178981D-02 - MO Center= -5.2D-01, -1.5D+00, -4.7D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.575795 5 Li s 131 -5.595761 7 Li s - 17 1.623584 1 Li pz 15 -1.596580 1 Li px - 105 1.545110 6 Li pz 103 -1.514071 6 Li px - 76 1.193128 5 Li pz 132 -1.192723 7 Li px - 13 -1.056793 1 Li pz 11 1.040489 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.077675D-02 - MO Center= -2.2D+00, -2.0D+00, -2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.617834 1 Li s 10 2.071588 1 Li s - 102 -1.328699 6 Li s 15 1.216930 1 Li px - 17 1.220707 1 Li pz 69 -0.882065 5 Li s - 127 -0.871449 7 Li s 76 -0.778785 5 Li pz - 132 -0.780169 7 Li px 98 0.680713 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.539001D-02 - MO Center= -6.9D-01, -1.8D+00, -7.1D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.234289 5 Li s 131 -1.234333 7 Li s - 75 1.021344 5 Li py 133 -1.013873 7 Li py - 15 -0.734730 1 Li px 17 0.735487 1 Li pz - 74 -0.608560 5 Li px 134 0.597950 7 Li pz - 129 0.275396 7 Li py 71 -0.272454 5 Li py - - Vector 27 Occ=0.000000D+00 E=-5.193171D-02 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.669286 7 Li s 73 13.136110 5 Li s - 103 -3.737204 6 Li px 132 -3.638324 7 Li px - 76 3.572601 5 Li pz 105 3.579259 6 Li pz - 127 -2.448294 7 Li s 69 2.381155 5 Li s - 134 1.853595 7 Li pz 11 -1.731927 1 Li px - - Vector 28 Occ=0.000000D+00 E=-5.166346D-02 - MO Center= 1.8D+00, 4.2D-01, 1.8D+00, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.964313 5 Li s 102 -3.513607 6 Li s - 14 -1.716605 1 Li s 150 -1.686405 8 H s - 105 1.664239 6 Li pz 131 1.495426 7 Li s - 43 1.388554 3 H s 98 -1.236116 6 Li s - 104 -1.175090 6 Li py 100 1.132570 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.599530D-02 - MO Center= -1.8D+00, 1.1D-02, -1.7D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.496189 1 Li s 102 -35.466761 6 Li s - 15 6.177764 1 Li px 17 5.973475 1 Li pz - 103 5.533881 6 Li px 105 5.380819 6 Li pz - 16 4.297378 1 Li py 73 -4.132405 5 Li s - 131 -3.727909 7 Li s 10 2.383056 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.307429D-02 - MO Center= -1.3D+00, -1.7D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.947656 1 Li s 73 -12.283575 5 Li s - 131 -12.331994 7 Li s 102 -11.446136 6 Li s - 134 3.761720 7 Li pz 74 3.741022 5 Li px - 10 2.517508 1 Li s 103 1.821638 6 Li px - 105 1.815021 6 Li pz 104 1.238250 6 Li py - - Vector 31 Occ=0.000000D+00 E=-4.033644D-02 - MO Center= 7.3D-01, -7.8D-01, 7.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.227220 1 Li s 102 -25.687185 6 Li s - 98 -5.885936 6 Li s 15 4.428877 1 Li px - 17 4.286478 1 Li pz 103 3.899791 6 Li px - 105 3.838211 6 Li pz 104 3.606333 6 Li py - 10 2.929443 1 Li s 53 2.482495 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.981115D-02 - MO Center= 3.1D-01, -1.1D+00, 2.9D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.366514 7 Li s 102 13.992413 6 Li s - 14 13.880478 1 Li s 73 -13.913180 5 Li s - 132 -4.089516 7 Li px 76 -4.058585 5 Li pz - 10 1.923130 1 Li s 134 1.417100 7 Li pz - 74 1.275394 5 Li px 103 -1.143214 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.580268D-02 - MO Center= -7.3D-01, -1.7D+00, -7.3D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.803401 1 Li s 102 -4.524852 6 Li s - 16 -3.463193 1 Li py 75 2.444762 5 Li py - 133 2.443512 7 Li py 15 1.949557 1 Li px - 17 1.815904 1 Li pz 73 -1.739219 5 Li s - 131 -1.509637 7 Li s 12 1.088055 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.504997D-02 - MO Center= -5.8D-01, -1.6D+00, -5.8D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.745564 5 Li s 131 -73.886823 7 Li s - 17 33.884347 1 Li pz 15 -33.284855 1 Li px - 134 11.578211 7 Li pz 74 -11.408121 5 Li px - 76 8.250318 5 Li pz 132 -8.071431 7 Li px - 105 4.001076 6 Li pz 103 -3.909160 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.436801D-02 - MO Center= -2.0D-01, -1.5D+00, -1.8D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.004118 5 Li s 131 -36.097910 7 Li s - 17 15.943105 1 Li pz 15 -15.679878 1 Li px - 134 6.349849 7 Li pz 74 -6.258450 5 Li px - 76 5.220010 5 Li pz 132 -5.144171 7 Li px - 33 -2.304377 2 H s 53 2.240193 4 H s - - Vector 36 Occ=0.000000D+00 E=-3.216888D-02 - MO Center= -8.3D-01, -1.7D+00, -8.3D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.399272 1 Li s 73 -28.986009 5 Li s - 131 -29.033733 7 Li s 102 21.235308 6 Li s - 134 6.539178 7 Li pz 74 6.411957 5 Li px - 76 -6.173014 5 Li pz 132 -6.049206 7 Li px - 103 -3.347983 6 Li px 105 -3.332633 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959367D-02 - MO Center= -3.3D-01, -1.4D+00, -3.4D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 61.973571 5 Li s 131 -61.893565 7 Li s - 17 34.523770 1 Li pz 15 -33.989569 1 Li px - 74 -13.537476 5 Li px 134 13.588533 7 Li pz - 76 4.251639 5 Li pz 105 -4.114828 6 Li pz - 103 3.990474 6 Li px 132 -3.995181 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.836197D-02 - MO Center= 1.9D+00, -4.2D-01, 1.8D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.152979 6 Li s 14 -13.715406 1 Li s - 98 -6.752785 6 Li s 33 5.814646 2 H s - 53 5.809206 4 H s 103 -4.641386 6 Li px - 105 -4.520966 6 Li pz 73 -4.190016 5 Li s - 131 -3.481433 7 Li s 104 -2.872777 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.672557D-02 - MO Center= -2.8D-03, -1.5D+00, -2.1D-03, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.088864 1 Li s 102 -11.693291 6 Li s - 131 -9.477647 7 Li s 73 -9.134427 5 Li s - 10 -7.175878 1 Li s 17 3.528639 1 Li pz - 15 3.413723 1 Li px 98 2.698254 6 Li s - 103 2.418344 6 Li px 105 2.365838 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.624393D-02 - MO Center= -7.3D-01, -1.6D+00, -7.3D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.178814 5 Li s 127 -7.187312 7 Li s - 13 4.771682 1 Li pz 11 -4.703176 1 Li px - 130 3.087469 7 Li pz 70 -3.041594 5 Li px - 72 2.622410 5 Li pz 17 2.573749 1 Li pz - 128 -2.575907 7 Li px 15 -2.534430 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.852597D-03 - MO Center= 1.7D-02, -7.7D-01, 1.2D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.869678 1 Li s 73 -10.280777 5 Li s - 131 -10.013559 7 Li s 102 8.959456 6 Li s - 98 4.608233 6 Li s 10 -3.353809 1 Li s - 33 -2.544311 2 H s 53 -2.516071 4 H s - 76 -2.485141 5 Li pz 132 -2.426633 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.991638D-03 - MO Center= -7.6D-02, -8.4D-01, -7.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.666667 6 Li s 14 -2.450249 1 Li s - 100 -1.019229 6 Li py 73 -1.004972 5 Li s - 98 0.936245 6 Li s 103 -0.901428 6 Li px - 105 -0.878309 6 Li pz 131 -0.866000 7 Li s - 150 -0.797790 8 H s 96 0.780800 6 Li py - - Vector 43 Occ=0.000000D+00 E= 8.871541D-03 - MO Center= -7.1D-01, -1.4D+00, -7.0D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.570922 6 Li s 14 -8.659787 1 Li s - 98 -7.697897 6 Li s 33 3.094240 2 H s - 53 3.085049 4 H s 131 -2.633803 7 Li s - 73 -2.585485 5 Li s 103 -2.347809 6 Li px - 105 -2.330983 6 Li pz 72 1.687398 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.450262D-02 - MO Center= 2.1D-01, -2.7D-01, 1.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.237456 1 Li s 102 -27.746108 6 Li s - 131 -5.280382 7 Li s 73 -5.234068 5 Li s - 15 5.172398 1 Li px 17 5.077228 1 Li pz - 103 4.955279 6 Li px 105 4.903354 6 Li pz - 10 -2.750789 1 Li s 16 2.699695 1 Li py - - Vector 45 Occ=0.000000D+00 E= 1.506255D-02 - MO Center= -8.9D-01, -1.8D+00, -8.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 21.022260 5 Li s 131 -21.060235 7 Li s - 17 14.647655 1 Li pz 15 -14.374264 1 Li px - 74 -4.872416 5 Li px 134 4.893755 7 Li pz - 103 3.328497 6 Li px 105 -3.343279 6 Li pz - 13 -2.677147 1 Li pz 11 2.632014 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.618693D-02 - MO Center= -2.8D-02, -1.2D+00, -1.2D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.964191 7 Li s 102 6.568985 6 Li s - 14 5.952194 1 Li s 73 -4.984457 5 Li s - 98 2.242533 6 Li s 10 -2.226781 1 Li s - 132 -1.554756 7 Li px 71 1.424399 5 Li py - 75 -1.307780 5 Li py 129 -1.144159 7 Li py - - Vector 47 Occ=0.000000D+00 E= 1.636244D-02 - MO Center= -6.3D-01, 4.5D-01, 6.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.142785 6 Li s 73 -13.629739 5 Li s - 131 -12.318005 7 Li s 14 10.173556 1 Li s - 98 5.000126 6 Li s 10 -4.772625 1 Li s - 76 -2.944855 5 Li pz 132 -2.625373 7 Li px - 103 -2.604449 6 Li px 105 -2.506534 6 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.582871D-02 - MO Center= -5.0D-01, -1.2D+00, -5.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.512016 6 Li s 14 -15.428571 1 Li s - 73 -7.919685 5 Li s 131 -7.835589 7 Li s - 98 -7.672161 6 Li s 10 6.935138 1 Li s - 103 -4.395700 6 Li px 105 -4.317857 6 Li pz - 15 -3.261191 1 Li px 17 -3.264828 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.772470D-02 - MO Center= 5.5D-02, -1.3D+00, 5.6D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.034140 6 Li s 131 -6.903613 7 Li s - 73 -5.072864 5 Li s 14 -3.511313 1 Li s - 105 -2.297091 6 Li pz 103 -2.080946 6 Li px - 104 -1.968266 6 Li py 132 -1.627437 7 Li px - 15 -1.552137 1 Li px 76 -1.558340 5 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.804383D-02 - MO Center= -5.9D-01, -1.5D+00, -6.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.271152 5 Li s 131 -12.307637 7 Li s - 17 7.146433 1 Li pz 15 -6.869637 1 Li px - 74 -3.442908 5 Li px 134 3.374901 7 Li pz - 11 2.317826 1 Li px 13 -2.310224 1 Li pz - 127 2.206590 7 Li s 69 -2.113359 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.824709D-02 - MO Center= -6.4D-01, -1.6D+00, -6.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.706023 5 Li s 131 -37.750594 7 Li s - 17 15.753506 1 Li pz 15 -15.494813 1 Li px - 69 -9.750563 5 Li s 127 9.758407 7 Li s - 134 6.100057 7 Li pz 74 -6.011021 5 Li px - 13 -5.139700 1 Li pz 76 5.093262 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.311282D-02 - MO Center= -1.5D+00, -2.5D+00, -1.4D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.408809 1 Li s 131 -16.181712 7 Li s - 73 -16.053425 5 Li s 10 -5.583124 1 Li s - 98 -3.910647 6 Li s 134 3.728083 7 Li pz - 127 3.677010 7 Li s 69 3.647216 5 Li s - 74 3.660698 5 Li px 76 -2.761659 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.412136D-02 - MO Center= -1.2D+00, -1.3D+00, -1.2D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.543391 1 Li s 73 -4.700232 5 Li s - 131 -4.501499 7 Li s 12 -2.331875 1 Li py - 16 2.162428 1 Li py 102 1.662298 6 Li s - 98 -1.554109 6 Li s 74 1.306606 5 Li px - 8 1.275261 1 Li py 134 1.280114 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.506452D-02 - MO Center= -2.2D-01, -1.7D+00, -2.8D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -17.281566 7 Li s 73 17.171134 5 Li s - 53 -9.699518 4 H s 33 9.415159 2 H s - 17 9.156600 1 Li pz 15 -8.990407 1 Li px - 134 2.706091 7 Li pz 74 -2.659283 5 Li px - 69 2.056231 5 Li s 127 -1.917485 7 Li s - - Vector 55 Occ=0.000000D+00 E= 5.837461D-02 - MO Center= -3.4D-01, -1.1D+00, -3.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.569396 5 Li s 131 -3.069558 7 Li s - 33 2.095970 2 H s 15 -1.865268 1 Li px - 17 1.863324 1 Li pz 53 -0.791290 4 H s - 11 0.712741 1 Li px 13 -0.677250 1 Li pz - 87 -0.654557 5 Li dyz 142 0.647519 7 Li dxy - - Vector 56 Occ=0.000000D+00 E= 6.384802D-02 - MO Center= 2.1D-01, -6.8D-01, 1.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.730510 2 H s 53 9.642159 4 H s - 98 -9.245715 6 Li s 14 -7.426857 1 Li s - 10 6.947136 1 Li s 73 5.110636 5 Li s - 131 5.014496 7 Li s 127 -4.952744 7 Li s - 69 -4.926772 5 Li s 99 2.552123 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.409496D-02 - MO Center= -2.0D-01, 5.1D-01, -2.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.396729 1 Li s 33 -3.666196 2 H s - 53 -3.406839 4 H s 14 -2.672510 1 Li s - 150 2.337257 8 H s 43 -2.253676 3 H s - 11 2.156580 1 Li px 73 1.853834 5 Li s - 98 -1.835233 6 Li s 42 1.571630 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.481594D-02 - MO Center= -9.7D-01, -1.7D+00, -8.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.086576 5 Li s 127 -7.026543 7 Li s - 131 6.911973 7 Li s 73 -6.673358 5 Li s - 13 5.120034 1 Li pz 11 -4.828304 1 Li px - 17 -2.873051 1 Li pz 15 2.775842 1 Li px - 130 2.732531 7 Li pz 70 -2.668177 5 Li px - - Vector 59 Occ=0.000000D+00 E= 7.892286D-02 - MO Center= 1.7D-01, 5.1D-01, 1.8D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.449659 6 Li s 53 8.280729 4 H s - 33 8.168933 2 H s 98 -4.063777 6 Li s - 73 -3.250838 5 Li s 131 -3.195233 7 Li s - 10 -2.684758 1 Li s 69 -2.537254 5 Li s - 127 -2.471680 7 Li s 43 -2.425633 3 H s - - Vector 60 Occ=0.000000D+00 E= 9.038430D-02 - MO Center= -2.5D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.058107 2 H s 53 -10.958126 4 H s - 127 -9.285606 7 Li s 69 9.234897 5 Li s - 13 4.555074 1 Li pz 11 -4.459028 1 Li px - 97 -2.469913 6 Li pz 95 2.433045 6 Li px - 130 2.220142 7 Li pz 70 -2.171746 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.907718D-02 - MO Center= -6.2D-01, -1.5D+00, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.690585 5 Li dxy 145 -0.689624 7 Li dyz - 127 -0.576829 7 Li s 33 0.556965 2 H s - 69 0.546560 5 Li s 53 -0.526903 4 H s - 28 0.485596 1 Li dyz 25 -0.478760 1 Li dxy - 67 0.341244 5 Li py 125 -0.338987 7 Li py - - Vector 62 Occ=0.000000D+00 E= 1.006654D-01 - MO Center= 7.0D-02, -1.3D-01, 6.2D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.513640 6 Li s 150 -2.107580 8 H s - 43 1.712671 3 H s 73 -1.439551 5 Li s - 10 -1.377211 1 Li s 98 1.334282 6 Li s - 131 -1.289607 7 Li s 149 1.225840 8 H s - 42 -1.022251 3 H s 12 -0.700665 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250392D-01 - MO Center= -4.8D-02, -1.2D+00, -6.7D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.804806 2 H s 53 5.815870 4 H s - 10 -2.498837 1 Li s 94 -2.425124 6 Li s - 102 -2.290455 6 Li s 98 -2.061805 6 Li s - 95 1.646847 6 Li px 97 1.620825 6 Li pz - 68 -1.578114 5 Li pz 124 -1.568805 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289821D-01 - MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.523418 2 H s 53 -6.476180 4 H s - 97 -1.454461 6 Li pz 95 1.446116 6 Li px - 13 -1.371370 1 Li pz 11 1.342525 1 Li px - 123 -1.267014 7 Li s 65 1.256474 5 Li s - 124 -1.209800 7 Li px 68 1.202152 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421550D-01 - MO Center= -6.9D-01, -1.6D+00, -6.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.696148 1 Li s 33 2.986238 2 H s - 53 2.994255 4 H s 10 -2.024909 1 Li s - 102 -1.655006 6 Li s 98 -1.007791 6 Li s - 73 -0.920703 5 Li s 131 -0.919603 7 Li s - 11 -0.722016 1 Li px 13 -0.710591 1 Li pz - - Vector 66 Occ=0.000000D+00 E= 1.527027D-01 - MO Center= -6.7D-01, -1.5D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.563625 6 Li s 73 -1.287232 5 Li s - 131 -1.246367 7 Li s 14 -0.892547 1 Li s - 84 -0.860153 5 Li dxy 145 -0.856439 7 Li dyz - 103 -0.558159 6 Li px 105 -0.550439 6 Li pz - 98 0.536784 6 Li s 53 -0.383781 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.774378D-01 - MO Center= -3.9D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.979587 6 Li s 73 -0.974632 5 Li s - 87 -0.949752 5 Li dyz 14 -0.937552 1 Li s - 131 -0.932049 7 Li s 142 -0.931689 7 Li dxy - 145 0.729204 7 Li dyz 84 0.711126 5 Li dxy - 113 -0.453485 6 Li dxy 116 -0.454064 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.871344D-01 - MO Center= 1.9D-01, -1.1D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.040242 6 Li dyz 113 1.023903 6 Li dxy - 142 0.682390 7 Li dxy 87 -0.670754 5 Li dyz - 85 0.297577 5 Li dxz 144 0.296561 7 Li dyy - 86 -0.292810 5 Li dyy 143 -0.292163 7 Li dxz - 117 0.285160 6 Li dzz 112 -0.281807 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001692D-01 - MO Center= -2.2D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 2.245216 5 Li s 127 2.245033 7 Li s - 33 -1.858377 2 H s 53 -1.847422 4 H s - 94 1.574915 6 Li s 14 -1.150419 1 Li s - 85 -1.067217 5 Li dxz 143 -1.066488 7 Li dxz - 10 -0.981858 1 Li s 95 -0.955981 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.140338D-01 - MO Center= -2.4D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.486890 2 H s 53 12.436278 4 H s - 98 -11.010948 6 Li s 14 -5.049564 1 Li s - 94 -3.860533 6 Li s 6 -3.016213 1 Li s - 102 3.019516 6 Li s 123 -2.587254 7 Li s - 65 -2.571125 5 Li s 127 -2.483677 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.238959D-01 - MO Center= 3.7D-01, -1.0D+00, 3.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.164345 1 Li s 98 -4.822406 6 Li s - 131 -2.409538 7 Li s 73 -2.350970 5 Li s - 33 1.883193 2 H s 53 1.848529 4 H s - 32 1.507430 2 H s 52 1.483649 4 H s - 69 1.260377 5 Li s 127 1.248091 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308822D-01 - MO Center= -6.4D-01, -1.6D+00, -6.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.248935 5 Li s 131 -9.267876 7 Li s - 17 5.667694 1 Li pz 15 -5.571518 1 Li px - 134 1.828069 7 Li pz 74 -1.816546 5 Li px - 69 1.430529 5 Li s 127 -1.428195 7 Li s - 32 1.242221 2 H s 52 -1.246524 4 H s - - Vector 73 Occ=0.000000D+00 E= 2.413118D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.169471 2 H s 53 -5.191655 4 H s - 69 2.398493 5 Li s 127 -2.403665 7 Li s - 52 -1.499733 4 H s 32 1.489509 2 H s - 97 -1.172025 6 Li pz 95 1.152330 6 Li px - 72 1.114824 5 Li pz 128 -1.119518 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.657264D-01 - MO Center= -1.4D-01, -1.4D+00, -1.5D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.522926 6 Li s 14 -1.423053 1 Li s - 113 -1.148621 6 Li dxy 116 -1.115967 6 Li dyz - 25 -1.018532 1 Li dxy 28 -1.010070 1 Li dyz - 27 -0.813269 1 Li dyy 26 0.788543 1 Li dxz - 53 -0.709704 4 H s 115 -0.697689 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.753949D-01 - MO Center= -8.6D-01, -1.8D+00, -8.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.807995 2 H s 53 -3.772915 4 H s - 52 -2.391156 4 H s 32 2.370888 2 H s - 97 -1.360446 6 Li pz 95 1.347166 6 Li px - 68 1.077501 5 Li pz 124 -1.066993 7 Li px - 9 -1.015287 1 Li pz 7 1.004360 1 Li px - - Vector 76 Occ=0.000000D+00 E= 2.793432D-01 - MO Center= -7.4D-01, -1.5D+00, -7.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.561432 2 H s 53 -7.478842 4 H s - 32 4.723424 2 H s 52 -4.630335 4 H s - 95 2.669860 6 Li px 97 -2.652670 6 Li pz - 73 2.314630 5 Li s 131 -2.317764 7 Li s - 124 -2.234064 7 Li px 68 2.186658 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.882091D-01 - MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.830004 4 H s 33 5.786713 2 H s - 52 4.907481 4 H s 32 4.872499 2 H s - 10 -4.623281 1 Li s 94 -4.487945 6 Li s - 65 -2.941359 5 Li s 123 -2.936928 7 Li s - 68 -2.801772 5 Li pz 124 -2.776930 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.991077D-01 - MO Center= -1.2D-01, -1.2D+00, -1.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.156903 1 Li s 102 -11.730340 6 Li s - 10 -4.977781 1 Li s 6 -4.594327 1 Li s - 94 4.433572 6 Li s 7 -3.896436 1 Li px - 9 -3.856106 1 Li pz 95 -3.823630 6 Li px - 97 -3.754131 6 Li pz 98 3.214195 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157007D-01 - MO Center= -5.1D-01, -1.5D+00, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.174733 2 H s 53 -10.199014 4 H s - 69 6.633543 5 Li s 127 -6.617904 7 Li s - 32 5.261405 2 H s 52 -5.272083 4 H s - 65 4.206192 5 Li s 123 -4.186351 7 Li s - 68 3.741373 5 Li pz 97 -3.731281 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.424271D-01 - MO Center= -3.4D-01, -2.9D-01, -3.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.657213 1 Li s 131 -5.223682 7 Li s - 73 -5.151725 5 Li s 123 3.457076 7 Li s - 65 3.431537 5 Li s 33 -3.123753 2 H s - 53 -3.079741 4 H s 127 2.996442 7 Li s - 69 2.971490 5 Li s 10 -2.777843 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.584222D-01 - MO Center= -2.7D-01, -9.7D-02, -2.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.033373 6 Li s 73 -4.189380 5 Li s - 131 -4.136582 7 Li s 33 -2.771526 2 H s - 53 -2.776482 4 H s 10 -2.005960 1 Li s - 14 1.809826 1 Li s 6 -1.793826 1 Li s - 94 -1.762821 6 Li s 69 1.698982 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.654621D-01 - MO Center= -1.9D-02, 1.4D+00, -2.3D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.017417 6 Li s 73 -5.069221 5 Li s - 131 -4.948600 7 Li s 33 3.769981 2 H s - 53 3.754093 4 H s 14 -3.457862 1 Li s - 98 -2.541127 6 Li s 103 -2.297646 6 Li px - 105 -2.257200 6 Li pz 42 1.305952 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746448D-01 - MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.226435 1 Li s 73 -3.432470 5 Li s - 131 -3.418742 7 Li s 94 -2.923064 6 Li s - 98 -1.913915 6 Li s 102 1.701563 6 Li s - 10 1.496887 1 Li s 115 1.353649 6 Li dyy - 126 -1.220591 7 Li pz 66 -1.213412 5 Li px - - Vector 84 Occ=0.000000D+00 E= 3.818922D-01 - MO Center= -2.8D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.311213 5 Li s 131 -12.325591 7 Li s - 33 5.604878 2 H s 53 -5.596237 4 H s - 17 5.330862 1 Li pz 15 -5.246033 1 Li px - 65 -2.396349 5 Li s 123 2.385453 7 Li s - 32 2.197039 2 H s 52 -2.204462 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.882140D-01 - MO Center= 2.4D-01, -1.0D+00, 2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.341017 6 Li s 96 -1.047709 6 Li py - 92 0.911286 6 Li py 100 0.658549 6 Li py - 131 -0.608285 7 Li s 125 -0.565563 7 Li py - 67 -0.545813 5 Li py 121 0.507800 7 Li py - 63 0.499509 5 Li py 14 -0.445714 1 Li s - - Vector 86 Occ=0.000000D+00 E= 3.900940D-01 - MO Center= -4.5D-01, -1.4D+00, -5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.949901 6 Li s 14 -2.590994 1 Li s - 94 -1.304849 6 Li s 33 -1.193312 2 H s - 53 -1.066156 4 H s 66 1.052559 5 Li px - 126 1.045869 7 Li pz 17 -0.784807 1 Li pz - 15 -0.753375 1 Li px 115 0.714098 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935467D-01 - MO Center= 4.3D-02, -1.1D+00, 1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.410826 2 H s 53 -2.419330 4 H s - 131 -1.200369 7 Li s 73 1.173205 5 Li s - 11 0.906935 1 Li px 13 -0.899740 1 Li pz - 31 0.725873 2 H s 51 -0.716280 4 H s - 141 -0.710391 7 Li dxx 88 0.696786 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.095993D-01 - MO Center= 1.2D-01, -1.2D+00, -3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.161870 2 H s 53 1.130023 4 H s - 95 0.980139 6 Li px 97 0.937592 6 Li pz - 92 0.788730 6 Li py 100 0.740686 6 Li py - 67 0.722378 5 Li py 63 -0.661868 5 Li py - 112 -0.648379 6 Li dxx 96 -0.640278 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.097846D-01 - MO Center= -9.4D-01, -1.6D+00, -5.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.125316 7 Li py 67 1.044779 5 Li py - 121 0.869907 7 Li py 63 -0.794868 5 Li py - 129 0.670640 7 Li py 71 -0.600595 5 Li py - 25 -0.478566 1 Li dxy 28 0.443721 1 Li dyz - 126 0.353840 7 Li pz 66 -0.341933 5 Li px - - Vector 90 Occ=0.000000D+00 E= 4.136985D-01 - MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.256581 2 H s 53 4.263759 4 H s - 26 3.151714 1 Li dxz 95 2.848414 6 Li px - 97 2.816751 6 Li pz 7 2.543740 1 Li px - 9 2.498483 1 Li pz 112 -2.509698 6 Li dxx - 117 -2.479711 6 Li dzz 102 -2.256388 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.321457D-01 - MO Center= -2.2D-01, -1.3D+00, -2.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.683550 2 H s 53 -5.615030 4 H s - 97 -3.115142 6 Li pz 95 3.083929 6 Li px - 32 2.802518 2 H s 52 -2.781944 4 H s - 73 -2.558893 5 Li s 127 -2.533816 7 Li s - 69 2.519553 5 Li s 131 2.528824 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.475186D-01 - MO Center= -5.4D-01, -8.2D-01, -5.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.816707 4 H s 33 6.753746 2 H s - 98 -4.322685 6 Li s 26 -4.023017 1 Li dxz - 68 -3.277480 5 Li pz 124 -3.223087 7 Li px - 88 -2.997331 5 Li dzz 141 -2.956390 7 Li dxx - 146 -2.653646 7 Li dzz 83 -2.623468 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530062D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.723456 1 Li py 33 -1.517971 2 H s - 53 -1.499419 4 H s 4 -1.211239 1 Li py - 12 -1.159892 1 Li py 98 1.030431 6 Li s - 68 0.777482 5 Li pz 124 0.774762 7 Li px - 16 0.734149 1 Li py 26 0.695810 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595240D-01 - MO Center= 8.3D-01, 4.1D+00, 8.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.319070 7 Li s 73 1.283154 5 Li s - 9 -0.921077 1 Li pz 7 0.911718 1 Li px - 52 -0.754672 4 H s 32 0.725255 2 H s - 13 0.463524 1 Li pz 11 -0.448386 1 Li px - 49 0.399250 3 H pz 47 -0.396089 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.734517D-01 - MO Center= -8.8D-01, -1.5D+00, -8.9D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.043201 5 Li s 131 -7.039732 7 Li s - 32 -5.282209 2 H s 52 5.292340 4 H s - 127 5.028292 7 Li s 33 -4.995273 2 H s - 69 -5.012025 5 Li s 53 4.968456 4 H s - 9 4.102568 1 Li pz 7 -4.051642 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.917754D-01 - MO Center= -2.8D-01, -1.3D-01, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.298694 1 Li dxx 29 3.312947 1 Li dzz - 95 2.481327 6 Li px 7 2.457336 1 Li px - 9 2.451257 1 Li pz 97 2.459753 6 Li pz - 102 2.365588 6 Li s 6 -1.913509 1 Li s - 112 -1.868850 6 Li dxx 117 -1.850750 6 Li dzz - - Vector 97 Occ=0.000000D+00 E= 5.093266D-01 - MO Center= 4.8D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.686756 6 Li s 33 -5.325672 2 H s - 53 -5.251520 4 H s 94 2.452875 6 Li s - 99 -1.833337 6 Li px 101 -1.794692 6 Li pz - 68 1.722491 5 Li pz 124 1.730396 7 Li px - 88 1.629197 5 Li dzz 141 1.633489 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781383D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586770 5 Li s 61 0.436652 5 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781326D+00 - MO Center= -3.1D+00, -1.6D+00, 1.6D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586768 7 Li s 119 0.436656 7 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771909D+00 - MO Center= 8.8D-01, -7.4D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434271 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751652D+00 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432848 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418851D-01 - MO Center= 9.2D-01, 4.5D+00, 9.4D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246448 3 H s 148 0.247107 8 H s - 102 0.208870 6 Li s 42 0.198737 3 H s - 40 0.182365 3 H s 147 0.181782 8 H s - 149 0.179261 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898895D-01 - MO Center= -8.4D-02, -1.3D+00, -9.0D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.348751 2 H s 52 0.347745 4 H s - 31 0.165595 2 H s 51 0.165375 4 H s - 6 0.162622 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628834D-01 - MO Center= -7.9D-02, -1.3D+00, -9.1D-02, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.371202 2 H s 52 -0.371339 4 H s - 31 0.185566 2 H s 51 -0.185786 4 H s - - Vector 8 Occ=0.000000D+00 E=-1.580069D-01 - MO Center= -9.5D-01, -1.7D+00, -1.0D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 0.462199 5 Li s 127 0.458975 7 Li s - 65 0.419499 5 Li s 123 0.415872 7 Li s - 102 -0.326107 6 Li s 53 -0.211689 4 H s - 33 -0.209975 2 H s 73 0.205145 5 Li s - 131 0.200416 7 Li s 68 -0.181827 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.550131D-01 - MO Center= -9.3D-01, -1.7D+00, -8.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -0.536339 7 Li s 73 0.533315 5 Li s - 123 -0.418175 7 Li s 65 0.414564 5 Li s - 127 -0.405116 7 Li s 69 0.400860 5 Li s - 17 0.240177 1 Li pz 15 -0.236408 1 Li px - 33 0.230228 2 H s 53 -0.227311 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.445037D-01 - MO Center= 1.5D+00, -5.3D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.674255 6 Li s 14 -0.551578 1 Li s - 102 0.340839 6 Li s 94 0.320435 6 Li s - 10 -0.200742 1 Li s 6 -0.195795 1 Li s - 99 0.162240 6 Li px 101 0.159388 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.249815D-01 - MO Center= -2.3D-01, -1.8D+00, -2.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.483666 6 Li s 14 -0.439011 1 Li s - 98 -0.351837 6 Li s 100 0.319060 6 Li py - 33 0.234287 2 H s 53 0.232063 4 H s - 71 0.196221 5 Li py 129 0.195324 7 Li py - 10 -0.175417 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225503D-01 - MO Center= -1.1D+00, -1.3D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993853 1 Li s 10 0.939257 1 Li s - 73 -0.413087 5 Li s 131 -0.413920 7 Li s - 53 -0.223810 4 H s 33 -0.220909 2 H s - 6 0.181912 1 Li s 70 -0.179524 5 Li px - 130 -0.178874 7 Li pz 100 0.150039 6 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081293D-01 - MO Center= 1.2D-01, -1.1D+00, 1.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -0.593088 4 H s 33 0.589506 2 H s - 101 -0.460368 6 Li pz 99 0.451318 6 Li px - 73 -0.326310 5 Li s 131 0.321113 7 Li s - 70 0.310318 5 Li px 130 -0.307980 7 Li pz - 105 -0.193765 6 Li pz 103 0.190360 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036348D-01 - MO Center= -7.2D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.464097 5 Li py 129 -0.464118 7 Li py - 131 -0.233312 7 Li s 73 0.216169 5 Li s - 67 0.182181 5 Li py 125 -0.181479 7 Li py - 70 -0.155716 5 Li px 130 0.152399 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.947115D-02 - MO Center= 1.4D-01, -7.1D-01, 1.3D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.180488 6 Li s 33 -1.425079 2 H s - 53 -1.426095 4 H s 14 -0.808080 1 Li s - 98 0.743875 6 Li s 100 -0.661839 6 Li py - 43 0.622575 3 H s 150 -0.555163 8 H s - 69 0.537730 5 Li s 127 0.537192 7 Li s - - Vector 16 Occ=0.000000D+00 E=-8.545861D-02 - MO Center= 4.8D-01, -8.9D-01, 4.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.629529 1 Li s 102 -1.192149 6 Li s - 100 -0.958064 6 Li py 98 0.930485 6 Li s - 12 0.399415 1 Li py 73 -0.386570 5 Li s - 131 -0.357727 7 Li s 104 -0.346695 6 Li py - 10 -0.303792 1 Li s 150 -0.291941 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.682172D-02 - MO Center= 3.8D-01, -8.9D-01, 4.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.755122 7 Li s 73 -2.100547 5 Li s - 53 1.506020 4 H s 33 -1.366247 2 H s - 17 -1.263348 1 Li pz 15 1.053316 1 Li px - 101 0.882353 6 Li pz 99 -0.762167 6 Li px - 14 -0.754100 1 Li s 134 -0.694974 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.645242D-02 - MO Center= 1.8D-01, 1.0D-01, 1.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.971338 1 Li s 73 -2.853121 5 Li s - 131 -2.232951 7 Li s 43 1.082234 3 H s - 150 -1.039583 8 H s 15 0.922643 1 Li px - 33 -0.724454 2 H s 102 -0.637491 6 Li s - 17 0.619038 1 Li pz 76 -0.617120 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.122581D-02 - MO Center= 9.2D-02, 5.0D-01, 8.4D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.244499 6 Li s 131 -1.727378 7 Li s - 73 -1.703367 5 Li s 14 0.878774 1 Li s - 12 -0.653428 1 Li py 150 0.653284 8 H s - 76 -0.515593 5 Li pz 132 -0.518002 7 Li px - 103 -0.509768 6 Li px 98 -0.503417 6 Li s - - Vector 20 Occ=0.000000D+00 E=-6.709539D-02 - MO Center= 8.6D-01, -3.6D-01, 8.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.424336 6 Li s 131 -1.011242 7 Li s - 73 -0.965514 5 Li s 12 0.925969 1 Li py - 98 -0.751479 6 Li s 150 0.751346 8 H s - 43 -0.574658 3 H s 16 0.522715 1 Li py - 71 -0.474017 5 Li py 129 -0.474997 7 Li py - - Vector 21 Occ=0.000000D+00 E=-6.040823D-02 - MO Center= 1.0D-01, -1.6D+00, 9.0D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.269947 1 Li s 102 -2.601185 6 Li s - 33 -1.665115 2 H s 53 -1.667894 4 H s - 98 1.664318 6 Li s 43 -1.166157 3 H s - 150 0.903810 8 H s 105 0.676615 6 Li pz - 103 0.663170 6 Li px 17 0.595221 1 Li pz - - Vector 22 Occ=0.000000D+00 E=-5.596705D-02 - MO Center= 3.7D-01, -8.5D-01, 3.4D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.718846 7 Li s 73 7.665647 5 Li s - 105 1.768168 6 Li pz 103 -1.743014 6 Li px - 76 1.594482 5 Li pz 132 -1.596987 7 Li px - 69 1.502667 5 Li s 127 -1.506782 7 Li s - 17 1.444964 1 Li pz 15 -1.409875 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428311D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.941576 7 Li s 73 1.884856 5 Li s - 102 -1.458376 6 Li s 14 -1.365716 1 Li s - 17 -0.443254 1 Li pz 15 -0.440057 1 Li px - 69 -0.418190 5 Li s 127 -0.403733 7 Li s - 10 0.356844 1 Li s 33 0.348272 2 H s - - Vector 24 Occ=0.000000D+00 E=-4.962586D-02 - MO Center= -1.2D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.415976 7 Li s 73 9.352319 5 Li s - 17 2.886898 1 Li pz 15 -2.780676 1 Li px - 76 2.207188 5 Li pz 132 -2.197888 7 Li px - 69 1.785011 5 Li s 127 -1.750473 7 Li s - 134 1.578766 7 Li pz 74 -1.570393 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.924854D-02 - MO Center= -5.8D-01, -9.2D-01, -4.5D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.817275 1 Li s 102 -2.638583 6 Li s - 150 1.776260 8 H s 43 -1.692241 3 H s - 10 -1.545811 1 Li s 15 0.789973 1 Li px - 73 -0.791379 5 Li s 104 0.708343 6 Li py - 17 0.564421 1 Li pz 127 0.542251 7 Li s - - Vector 26 Occ=0.000000D+00 E=-4.641966D-02 - MO Center= 1.3D-03, -4.5D-01, 1.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 15.567242 1 Li s 131 -7.671594 7 Li s - 73 -4.616569 5 Li s 102 -3.788366 6 Li s - 10 2.875597 1 Li s 17 1.993971 1 Li pz - 150 1.932296 8 H s 43 -1.786705 3 H s - 134 1.774998 7 Li pz 132 -1.407539 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.599856D-02 - MO Center= 5.3D-01, -1.3D+00, 4.4D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.605154 5 Li s 131 -18.487802 7 Li s - 15 -6.616587 1 Li px 17 6.431622 1 Li pz - 74 -3.195155 5 Li px 134 2.974752 7 Li pz - 76 2.762365 5 Li pz 103 -2.509596 6 Li px - 105 2.501832 6 Li pz 132 -2.486577 7 Li px - - Vector 28 Occ=0.000000D+00 E=-4.311090D-02 - MO Center= -8.1D-01, -1.2D+00, -7.9D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.405105 7 Li s 73 7.141073 5 Li s - 17 2.920568 1 Li pz 15 -2.828675 1 Li px - 134 1.684499 7 Li pz 74 -1.627763 5 Li px - 133 -0.930533 7 Li py 75 0.911911 5 Li py - 132 -0.706115 7 Li px 76 0.678526 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.100629D-02 - MO Center= -1.7D-01, 2.2D-01, -1.6D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.482110 1 Li s 102 -32.408810 6 Li s - 103 5.783617 6 Li px 105 5.685751 6 Li pz - 10 5.443387 1 Li s 15 4.908095 1 Li px - 17 4.846671 1 Li pz 131 -4.047130 7 Li s - 73 -4.026974 5 Li s 16 3.666650 1 Li py - - Vector 30 Occ=0.000000D+00 E=-3.636630D-02 - MO Center= -5.7D-01, -5.9D-01, -5.8D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 13.716452 1 Li s 131 -9.653754 7 Li s - 73 -9.412677 5 Li s 102 5.327142 6 Li s - 10 2.266453 1 Li s 132 -1.933987 7 Li px - 76 -1.923728 5 Li pz 43 1.652934 3 H s - 127 -1.575427 7 Li s 69 -1.556724 5 Li s - - Vector 31 Occ=0.000000D+00 E=-3.432091D-02 - MO Center= -3.6D-01, -2.3D+00, -3.7D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.695503 1 Li s 102 -25.050372 6 Li s - 98 -5.661439 6 Li s 15 3.848090 1 Li px - 17 3.804804 1 Li pz 104 3.603864 6 Li py - 103 3.411894 6 Li px 105 3.361144 6 Li pz - 10 2.276966 1 Li s 33 2.072938 2 H s - - Vector 32 Occ=0.000000D+00 E=-3.238560D-02 - MO Center= -9.8D-01, -1.8D+00, -1.0D+00, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.462913 6 Li s 131 -13.207300 7 Li s - 73 -12.884072 5 Li s 14 8.122869 1 Li s - 76 -4.513420 5 Li pz 132 -4.513996 7 Li px - 103 -2.560853 6 Li px 105 -2.539329 6 Li pz - 98 -1.804384 6 Li s 104 -1.520585 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.822388D-02 - MO Center= -6.8D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.269145 1 Li s 102 -6.864270 6 Li s - 16 -3.717279 1 Li py 15 2.492258 1 Li px - 75 2.493496 5 Li py 133 2.475328 7 Li py - 17 2.139633 1 Li pz 73 -2.020272 5 Li s - 131 -1.331079 7 Li s 103 1.322630 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.747421D-02 - MO Center= 8.6D-01, -8.7D-01, 8.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.367341 5 Li s 131 -8.191662 7 Li s - 17 6.865591 1 Li pz 15 -6.786272 1 Li px - 105 -4.725402 6 Li pz 103 4.645697 6 Li px - 74 -4.255947 5 Li px 134 4.211993 7 Li pz - 33 -1.683447 2 H s 53 1.542806 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.622043D-02 - MO Center= 1.0D+00, -9.8D-01, 1.2D+00, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.019315 6 Li s 98 -7.629200 6 Li s - 33 4.818226 2 H s 53 4.723867 4 H s - 14 -4.266518 1 Li s 73 -3.732617 5 Li s - 10 3.041517 1 Li s 105 -2.849992 6 Li pz - 127 -2.725327 7 Li s 69 -2.698104 5 Li s - - Vector 36 Occ=0.000000D+00 E=-2.563909D-02 - MO Center= -1.7D+00, -2.3D+00, -1.8D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.816956 5 Li s 131 -51.725038 7 Li s - 17 20.854493 1 Li pz 15 -20.602425 1 Li px - 134 8.114316 7 Li pz 74 -8.051798 5 Li px - 76 7.964803 5 Li pz 132 -7.795230 7 Li px - 103 -3.546753 6 Li px 105 3.380133 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.406214D-02 - MO Center= 2.4D-01, -1.4D+00, 3.5D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 46.035287 1 Li s 131 -19.512824 7 Li s - 73 -17.832473 5 Li s 102 -7.676741 6 Li s - 134 4.923730 7 Li pz 10 -4.652033 1 Li s - 74 4.556623 5 Li px 132 -3.548781 7 Li px - 76 -3.395702 5 Li pz 17 3.092583 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.204230D-02 - MO Center= -1.2D+00, -2.0D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.811410 6 Li s 73 -18.668302 5 Li s - 131 -18.100067 7 Li s 14 11.094544 1 Li s - 74 4.685939 5 Li px 134 4.632639 7 Li pz - 103 -4.350931 6 Li px 105 -4.286611 6 Li pz - 17 -3.657232 1 Li pz 76 -3.482394 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.827579D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 77.951436 5 Li s 131 -77.953947 7 Li s - 17 40.811117 1 Li pz 15 -40.150158 1 Li px - 134 15.122101 7 Li pz 74 -15.007883 5 Li px - 76 6.413936 5 Li pz 132 -6.147264 7 Li px - 75 -2.731760 5 Li py 133 2.680370 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.094211D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.938731 7 Li s 73 24.759531 5 Li s - 17 13.729005 1 Li pz 15 -13.476799 1 Li px - 69 5.965275 5 Li s 127 -5.977937 7 Li s - 13 4.715397 1 Li pz 11 -4.659222 1 Li px - 134 3.747518 7 Li pz 74 -3.694846 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.224300D-03 - MO Center= -1.0D+00, -1.2D+00, -1.0D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.941202 1 Li s 73 -14.755704 5 Li s - 131 -14.423187 7 Li s 98 6.044166 6 Li s - 10 -4.475620 1 Li s 102 -3.554754 6 Li s - 74 3.007158 5 Li px 15 2.988900 1 Li px - 134 3.000485 7 Li pz 76 -2.982276 5 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.196413D-04 - MO Center= -1.3D-01, -1.9D+00, -1.4D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.593783 1 Li s 73 -2.505195 5 Li s - 131 -2.461243 7 Li s 16 1.331740 1 Li py - 12 -0.791671 1 Li py 104 0.785396 6 Li py - 150 -0.738107 8 H s 98 0.724432 6 Li s - 100 -0.726416 6 Li py 71 -0.647993 5 Li py - - Vector 43 Occ=0.000000D+00 E= 8.539486D-03 - MO Center= -9.2D-01, -1.1D+00, -8.9D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.835431 1 Li s 102 -8.915760 6 Li s - 10 3.659564 1 Li s 98 2.744812 6 Li s - 33 -2.027076 2 H s 53 -2.031251 4 H s - 103 1.572910 6 Li px 105 1.566279 6 Li pz - 131 -1.550732 7 Li s 72 -1.468245 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247710D-02 - MO Center= -6.9D-01, -1.8D+00, -7.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.267732 5 Li s 131 -2.275543 7 Li s - 17 1.481552 1 Li pz 129 1.396370 7 Li py - 71 -1.384005 5 Li py 15 -1.310062 1 Li px - 67 0.925926 5 Li py 125 -0.924077 7 Li py - 75 0.796064 5 Li py 133 -0.763808 7 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304502D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.154751 5 Li s 131 -16.212530 7 Li s - 17 12.635706 1 Li pz 15 -12.437039 1 Li px - 74 -3.637439 5 Li px 134 3.654025 7 Li pz - 105 -3.258470 6 Li pz 103 3.195825 6 Li px - 69 3.157310 5 Li s 127 -3.153979 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.571613D-02 - MO Center= 2.6D-01, -1.7D-01, 2.8D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.118175 1 Li s 102 -17.028004 6 Li s - 131 -11.126507 7 Li s 73 -10.857837 5 Li s - 17 4.102242 1 Li pz 15 4.062480 1 Li px - 98 -3.811469 6 Li s 103 3.461824 6 Li px - 105 3.419066 6 Li pz 69 3.324479 5 Li s - - Vector 47 Occ=0.000000D+00 E= 1.859918D-02 - MO Center= 1.5D-01, 1.0D+00, 1.5D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.896629 6 Li s 73 -20.493260 5 Li s - 131 -19.979625 7 Li s 14 11.769873 1 Li s - 103 -4.432561 6 Li px 105 -4.376810 6 Li pz - 76 -4.329431 5 Li pz 132 -4.208231 7 Li px - 74 3.007136 5 Li px 134 2.991803 7 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.179411D-02 - MO Center= -7.7D-01, -1.5D+00, -7.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.581629 6 Li s 14 -31.491245 1 Li s - 98 -9.130334 6 Li s 10 6.145207 1 Li s - 103 -5.929553 6 Li px 105 -5.818860 6 Li pz - 15 -4.999354 1 Li px 17 -4.937344 1 Li pz - 131 -3.852795 7 Li s 73 -3.825649 5 Li s - - Vector 49 Occ=0.000000D+00 E= 2.712212D-02 - MO Center= 1.9D-01, -1.3D+00, 1.5D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.079805 6 Li s 73 -7.593689 5 Li s - 131 -7.228019 7 Li s 105 -2.318346 6 Li pz - 103 -2.296267 6 Li px 104 -2.027678 6 Li py - 76 -1.949785 5 Li pz 132 -1.871070 7 Li px - 14 -1.606336 1 Li s 99 -1.417504 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.950919D-02 - MO Center= -4.7D-01, -1.5D+00, -4.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -26.000888 7 Li s 73 25.814722 5 Li s - 17 9.672671 1 Li pz 15 -9.522300 1 Li px - 69 -5.139896 5 Li s 127 5.137201 7 Li s - 76 4.162699 5 Li pz 132 -4.152717 7 Li px - 134 3.214129 7 Li pz 74 -3.127304 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.157939D-02 - MO Center= -9.4D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.452354 5 Li s 131 -45.444143 7 Li s - 17 22.305710 1 Li pz 15 -21.926260 1 Li px - 134 8.631895 7 Li pz 74 -8.554979 5 Li px - 69 -7.810914 5 Li s 127 7.814317 7 Li s - 13 -6.475152 1 Li pz 11 6.368539 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.109410D-02 - MO Center= -6.3D-01, -1.8D+00, -6.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.680976 1 Li s 12 2.381661 1 Li py - 16 -2.058006 1 Li py 131 -1.383612 7 Li s - 8 -1.282186 1 Li py 73 -1.281650 5 Li s - 75 0.906421 5 Li py 133 0.908147 7 Li py - 71 -0.841386 5 Li py 129 -0.842005 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.420851D-02 - MO Center= -1.7D+00, -1.9D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.778028 1 Li s 73 -13.980729 5 Li s - 131 -14.044777 7 Li s 10 -5.057611 1 Li s - 98 -5.032660 6 Li s 134 3.545644 7 Li pz - 53 3.488755 4 H s 74 3.500518 5 Li px - 33 3.467571 2 H s 127 2.652610 7 Li s - - Vector 54 Occ=0.000000D+00 E= 5.305441D-02 - MO Center= -1.2D-01, -1.6D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 4.516790 7 Li s 53 4.328719 4 H s - 73 -3.454557 5 Li s 33 -2.362736 2 H s - 17 -2.221865 1 Li pz 15 2.141012 1 Li px - 69 -2.111186 5 Li s 127 1.084940 7 Li s - 14 -1.005579 1 Li s 98 -0.922730 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.678976D-02 - MO Center= -9.3D-02, -1.1D+00, 7.6D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -10.020082 6 Li s 33 9.481798 2 H s - 53 8.503608 4 H s 10 8.390563 1 Li s - 14 -8.169741 1 Li s 73 6.082526 5 Li s - 131 4.938779 7 Li s 127 -4.887286 7 Li s - 69 -4.402347 5 Li s 99 2.772159 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.035087D-02 - MO Center= -3.9D-01, -1.2D+00, -4.3D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.088720 4 H s 131 -11.001881 7 Li s - 33 10.943188 2 H s 73 10.859440 5 Li s - 17 6.742793 1 Li pz 15 -6.608710 1 Li px - 69 6.218104 5 Li s 127 -6.136818 7 Li s - 72 2.429369 5 Li pz 128 -2.380363 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.081009D-02 - MO Center= -3.7D-01, 1.3D-01, -3.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.373223 2 H s 53 6.350311 4 H s - 10 -3.931400 1 Li s 14 2.711995 1 Li s - 127 -2.190921 7 Li s 69 -2.154509 5 Li s - 150 -2.063277 8 H s 43 2.032164 3 H s - 11 -1.823491 1 Li px 13 -1.748646 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.614163D-02 - MO Center= 1.6D-01, 4.7D-01, 1.9D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.098461 6 Li s 53 7.953109 4 H s - 33 7.805673 2 H s 98 -3.731420 6 Li s - 73 -3.676108 5 Li s 131 -3.660147 7 Li s - 69 -2.665444 5 Li s 127 -2.559313 7 Li s - 43 -2.456854 3 H s 10 -2.428503 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.423200D-02 - MO Center= -5.3D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.934658 2 H s 53 -6.797496 4 H s - 131 -5.701940 7 Li s 73 5.620915 5 Li s - 17 2.809324 1 Li pz 15 -2.772791 1 Li px - 68 1.497336 5 Li pz 123 -1.495765 7 Li s - 124 -1.497049 7 Li px 65 1.478792 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.192946D-02 - MO Center= -3.2D-01, -1.4D+00, -3.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.181210 7 Li s 69 10.077860 5 Li s - 33 7.603976 2 H s 53 -7.367945 4 H s - 13 6.248345 1 Li pz 11 -6.110282 1 Li px - 131 5.371987 7 Li s 73 -5.226215 5 Li s - 130 3.009571 7 Li pz 70 -2.944938 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.548032D-02 - MO Center= 7.8D-02, 5.8D-01, 6.4D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.382093 6 Li s 150 -2.633333 8 H s - 43 2.240528 3 H s 98 2.201528 6 Li s - 73 -1.757373 5 Li s 53 -1.745481 4 H s - 149 1.572418 8 H s 10 -1.438494 1 Li s - 42 -1.394180 3 H s 69 1.230324 5 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007758D-01 - MO Center= -7.4D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.776162 5 Li dxy 145 -0.775013 7 Li dyz - 127 -0.599036 7 Li s 69 0.566124 5 Li s - 33 0.482920 2 H s 53 -0.419199 4 H s - 28 0.378063 1 Li dyz 13 0.371225 1 Li pz - 25 -0.369013 1 Li dxy 11 -0.354013 1 Li px - - Vector 63 Occ=0.000000D+00 E= 1.261103D-01 - MO Center= 6.1D-02, -1.2D+00, 4.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.899721 2 H s 53 -3.898467 4 H s - 10 3.643737 1 Li s 94 1.974215 6 Li s - 102 1.739046 6 Li s 14 -1.486678 1 Li s - 95 -1.460604 6 Li px 97 -1.434861 6 Li pz - 68 1.206283 5 Li pz 124 1.200128 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338011D-01 - MO Center= -4.9D-01, -1.5D+00, -5.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.308810 2 H s 53 -4.262719 4 H s - 13 -2.643551 1 Li pz 11 2.589602 1 Li px - 69 -2.207554 5 Li s 127 2.204776 7 Li s - 130 -1.097152 7 Li pz 70 1.085194 5 Li px - 123 -1.006571 7 Li s 65 0.998172 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400181D-01 - MO Center= -7.7D-01, -1.7D+00, -7.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.837940 2 H s 53 3.849696 4 H s - 10 -2.254187 1 Li s 14 1.387783 1 Li s - 98 -1.065113 6 Li s 94 -1.003715 6 Li s - 11 -0.901573 1 Li px 13 -0.870239 1 Li pz - 127 -0.832769 7 Li s 69 -0.811778 5 Li s - - Vector 66 Occ=0.000000D+00 E= 1.440420D-01 - MO Center= -7.7D-01, -1.6D+00, -7.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.009572 6 Li s 73 -1.472876 5 Li s - 131 -1.422085 7 Li s 14 -0.990452 1 Li s - 53 -0.967408 4 H s 33 -0.933789 2 H s - 98 0.747380 6 Li s 84 -0.734552 5 Li dxy - 145 -0.731849 7 Li dyz 103 -0.623731 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.672054D-01 - MO Center= -4.6D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.651976 6 Li s 73 -0.951427 5 Li s - 87 -0.913398 5 Li dyz 131 -0.915727 7 Li s - 142 -0.895765 7 Li dxy 145 0.774374 7 Li dyz - 84 0.758023 5 Li dxy 14 -0.653438 1 Li s - 43 -0.438830 3 H s 113 -0.419522 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834451D-01 - MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.072228 6 Li dyz 113 1.056846 6 Li dxy - 142 0.680700 7 Li dxy 87 -0.669966 5 Li dyz - 117 0.306738 6 Li dzz 112 -0.298829 6 Li dxx - 144 0.276449 7 Li dyy 86 -0.272999 5 Li dyy - 85 0.266243 5 Li dxz 143 -0.262318 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983457D-01 - MO Center= -2.6D-01, -1.3D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.366715 6 Li s 33 -2.299277 2 H s - 53 -2.293497 4 H s 69 -1.530668 5 Li s - 127 -1.524920 7 Li s 102 -1.507056 6 Li s - 99 -1.343203 6 Li px 101 -1.323028 6 Li pz - 14 1.230717 1 Li s 85 1.145840 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.142190D-01 - MO Center= -2.6D-01, -1.4D+00, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.307142 2 H s 53 12.255661 4 H s - 98 -9.281069 6 Li s 14 -5.606364 1 Li s - 94 -3.945906 6 Li s 127 -3.418045 7 Li s - 69 -3.391286 5 Li s 6 -2.845935 1 Li s - 123 -2.588254 7 Li s 65 -2.572075 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.244540D-01 - MO Center= 3.4D-01, -1.0D+00, 3.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.964224 6 Li s 14 -4.413048 1 Li s - 33 -3.363855 2 H s 53 -3.310655 4 H s - 131 2.181885 7 Li s 73 2.120849 5 Li s - 32 -1.624011 2 H s 52 -1.593121 4 H s - 94 1.291881 6 Li s 99 -1.276337 6 Li px - - Vector 72 Occ=0.000000D+00 E= 2.346241D-01 - MO Center= -2.9D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.234634 5 Li s 131 -6.242003 7 Li s - 17 4.581005 1 Li pz 15 -4.508437 1 Li px - 69 2.850380 5 Li s 127 -2.853980 7 Li s - 53 -2.363166 4 H s 33 2.313409 2 H s - 52 -1.557777 4 H s 32 1.548465 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.457168D-01 - MO Center= -9.3D-01, -1.7D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.630022 2 H s 53 -6.638148 4 H s - 73 -5.117019 5 Li s 131 5.114769 7 Li s - 69 2.764678 5 Li s 127 -2.772883 7 Li s - 17 -2.054892 1 Li pz 15 2.011605 1 Li px - 32 1.965966 2 H s 52 -1.967479 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.540833D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.559268 6 Li s 14 -1.275213 1 Li s - 113 -1.098720 6 Li dxy 116 -1.076370 6 Li dyz - 25 -1.060738 1 Li dxy 28 -1.051685 1 Li dyz - 26 0.818909 1 Li dxz 27 -0.810211 1 Li dyy - 115 -0.756568 6 Li dyy 98 0.726764 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764835D-01 - MO Center= -1.2D-01, -1.2D+00, -7.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.892711 1 Li s 94 5.319947 6 Li s - 33 -5.285071 2 H s 32 -5.063928 2 H s - 53 -4.877992 4 H s 52 -4.805760 4 H s - 95 -3.426721 6 Li px 102 -3.441728 6 Li s - 124 3.250375 7 Li px 97 -3.224947 6 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.776260D-01 - MO Center= -9.4D-01, -1.8D+00, -9.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.579292 4 H s 33 3.484095 2 H s - 52 -2.383618 4 H s 32 2.243671 2 H s - 97 -1.353518 6 Li pz 69 1.251545 5 Li s - 95 1.253220 6 Li px 68 1.199361 5 Li pz - 127 -1.197251 7 Li s 124 -1.107918 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.812348D-01 - MO Center= -8.0D-01, -1.7D+00, -8.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.590742 4 H s 33 8.413060 2 H s - 52 -5.482981 4 H s 32 5.334857 2 H s - 97 -3.169287 6 Li pz 69 3.116421 5 Li s - 95 3.029128 6 Li px 127 -3.044087 7 Li s - 68 2.933600 5 Li pz 124 -2.824250 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.998386D-01 - MO Center= -4.4D-01, -1.4D+00, -4.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.701980 1 Li s 102 -11.642261 6 Li s - 10 -5.628325 1 Li s 6 -4.806959 1 Li s - 7 -3.766531 1 Li px 9 -3.723544 1 Li pz - 94 2.976118 6 Li s 95 -2.974932 6 Li px - 97 -2.934581 6 Li pz 98 2.801870 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125318D-01 - MO Center= -6.1D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.811957 2 H s 53 -6.827047 4 H s - 69 6.057255 5 Li s 127 -6.044538 7 Li s - 73 -5.339699 5 Li s 131 5.325944 7 Li s - 65 3.639785 5 Li s 123 -3.625726 7 Li s - 32 3.390435 2 H s 52 -3.395325 4 H s - - Vector 80 Occ=0.000000D+00 E= 3.315098D-01 - MO Center= -3.7D-01, -7.7D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.733327 1 Li s 131 -6.431012 7 Li s - 73 -6.362993 5 Li s 10 -2.707958 1 Li s - 123 2.502856 7 Li s 65 2.484482 5 Li s - 26 2.002327 1 Li dxz 127 1.848467 7 Li s - 69 1.833465 5 Li s 102 1.647616 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.615572D-01 - MO Center= -2.2D-01, -3.2D-01, -2.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.260962 6 Li s 14 -5.917948 1 Li s - 53 5.271499 4 H s 33 4.746116 2 H s - 98 -2.978085 6 Li s 73 -1.974847 5 Li s - 69 -1.897223 5 Li s 127 -1.863556 7 Li s - 105 -1.640442 6 Li pz 6 1.611687 1 Li s - - Vector 82 Occ=0.000000D+00 E= 3.621695D-01 - MO Center= -1.7D-01, 9.1D-02, -1.5D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.628338 6 Li s 131 -3.637240 7 Li s - 73 -2.917807 5 Li s 33 1.869958 2 H s - 14 -1.622521 1 Li s 98 -1.562662 6 Li s - 53 1.442409 4 H s 103 -1.411660 6 Li px - 105 -1.342658 6 Li pz 94 -0.995763 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.631246D-01 - MO Center= 2.2D-01, 8.8D-01, 2.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.529665 6 Li s 73 -6.656536 5 Li s - 131 -4.675544 7 Li s 14 2.397789 1 Li s - 10 -2.096458 1 Li s 33 -1.894169 2 H s - 94 -1.649547 6 Li s 6 -1.624011 1 Li s - 105 -1.426387 6 Li pz 76 -1.372648 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.639938D-01 - MO Center= -3.2D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.501742 7 Li s 73 12.760624 5 Li s - 33 7.739005 2 H s 53 -7.674141 4 H s - 15 -5.868516 1 Li px 17 5.877670 1 Li pz - 52 -3.214426 4 H s 32 3.188230 2 H s - 95 2.582808 6 Li px 97 -2.517369 6 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.715513D-01 - MO Center= -6.8D-01, -1.6D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.605364 1 Li s 10 2.439968 1 Li s - 94 -2.394365 6 Li s 102 -2.248187 6 Li s - 98 -2.008326 6 Li s 33 1.253057 2 H s - 53 1.215713 4 H s 6 1.198867 1 Li s - 127 -1.087132 7 Li s 69 -1.071023 5 Li s - - Vector 86 Occ=0.000000D+00 E= 3.732611D-01 - MO Center= -7.8D-01, -1.6D+00, -7.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.161186 5 Li py 125 -1.160168 7 Li py - 63 -0.828741 5 Li py 121 0.828706 7 Li py - 71 -0.710035 5 Li py 129 0.709078 7 Li py - 28 0.536556 1 Li dyz 25 -0.526835 1 Li dxy - 66 -0.325686 5 Li px 124 0.324210 7 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866927D-01 - MO Center= -5.6D-01, -1.6D+00, -6.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.579029 6 Li s 33 -2.804354 2 H s - 53 -2.636049 4 H s 94 -1.940674 6 Li s - 73 -1.849236 5 Li s 131 -1.833928 7 Li s - 115 1.613217 6 Li dyy 112 1.549684 6 Li dxx - 117 1.516506 6 Li dzz 69 1.204247 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890344D-01 - MO Center= -4.6D-02, -1.2D+00, 6.7D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.792492 4 H s 33 2.683787 2 H s - 11 0.914909 1 Li px 13 -0.873676 1 Li pz - 31 0.699747 2 H s 51 -0.693118 4 H s - 99 0.624874 6 Li px 101 -0.609630 6 Li pz - 141 -0.598975 7 Li dxx 88 0.595475 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.932079D-01 - MO Center= 6.6D-01, -7.3D-01, 6.4D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.433818 6 Li py 102 -1.183922 6 Li s - 92 -1.112263 6 Li py 100 -1.027762 6 Li py - 131 0.581129 7 Li s 104 0.561910 6 Li py - 73 0.554563 5 Li s 95 -0.501527 6 Li px - 97 -0.478405 6 Li pz 8 -0.449842 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126185D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.661537 1 Li py 12 -1.227228 1 Li py - 4 -1.183896 1 Li py 16 0.778935 1 Li py - 7 -0.429673 1 Li px 9 -0.408082 1 Li pz - 75 -0.389174 5 Li py 133 -0.389533 7 Li py - 71 0.365924 5 Li py 102 0.367444 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.152352D-01 - MO Center= -1.1D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.774734 2 H s 53 5.765952 4 H s - 98 -3.432967 6 Li s 95 2.678428 6 Li px - 97 2.640743 6 Li pz 68 -2.195826 5 Li pz - 124 -2.181491 7 Li px 88 -2.140017 5 Li dzz - 141 -2.124866 7 Li dxx 112 -2.001451 6 Li dxx - - Vector 92 Occ=0.000000D+00 E= 4.255156D-01 - MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.324797 2 H s 53 -5.278741 4 H s - 97 -3.082506 6 Li pz 95 3.036477 6 Li px - 32 2.760806 2 H s 52 -2.745511 4 H s - 73 -2.261055 5 Li s 69 2.238755 5 Li s - 127 -2.247430 7 Li s 131 2.230988 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.437551D-01 - MO Center= -5.9D-01, -1.1D+00, -5.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.696386 4 H s 33 -5.646380 2 H s - 26 5.202992 1 Li dxz 98 4.035748 6 Li s - 68 2.994725 5 Li pz 124 2.945002 7 Li px - 88 2.512389 5 Li dzz 141 2.473706 7 Li dxx - 102 -2.424189 6 Li s 146 2.419797 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.592205D-01 - MO Center= 7.6D-01, 3.9D+00, 7.8D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.247275 1 Li pz 7 1.236170 1 Li px - 52 -1.200496 4 H s 32 1.191600 2 H s - 13 0.786234 1 Li pz 11 -0.770028 1 Li px - 53 -0.743142 4 H s 131 -0.712979 7 Li s - 73 0.667404 5 Li s 33 0.660051 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.698204D-01 - MO Center= -8.2D-01, -1.3D+00, -8.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.041735 5 Li s 131 -7.044356 7 Li s - 33 -5.154557 2 H s 69 -5.156036 5 Li s - 127 5.173586 7 Li s 32 -5.098266 2 H s - 52 5.101772 4 H s 53 5.120050 4 H s - 9 4.092920 1 Li pz 7 -4.030693 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.873669D-01 - MO Center= -4.0D-01, -5.7D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.348763 1 Li dxx 29 3.364013 1 Li dzz - 95 2.428166 6 Li px 97 2.401302 6 Li pz - 7 2.305324 1 Li px 9 2.290135 1 Li pz - 6 -1.969715 1 Li s 112 -1.938392 6 Li dxx - 117 -1.919127 6 Li dzz 102 1.890366 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.070465D-01 - MO Center= 5.9D-01, 2.6D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.507235 6 Li s 33 -4.825121 2 H s - 53 -4.753342 4 H s 94 2.285687 6 Li s - 99 -1.784290 6 Li px 10 -1.738179 1 Li s - 101 -1.743850 6 Li pz 124 1.517919 7 Li px - 68 1.503070 5 Li pz 141 1.383004 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.761 0.902 0.716 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.760 0.897 0.990 0.960 0.944 0.891 0.849 0.810 0.771 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.690 0.707 0.632 0.714 0.687 0.968 0.610 0.706 0.765 0.615 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.877 0.703 0.938 0.617 0.847 0.833 0.788 0.899 0.846 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.895 0.946 0.906 0.906 0.903 0.894 0.831 0.825 0.985 0.677 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.711 0.902 0.916 0.850 0.887 0.955 0.956 0.750 0.974 0.725 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.973 0.972 0.958 0.974 0.958 0.982 0.994 0.995 0.951 0.948 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.834 0.826 0.995 0.987 0.957 0.931 0.950 0.952 0.911 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.815 0.757 0.919 0.971 0.715 0.894 0.987 0.844 0.993 0.877 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.904 0.967 0.996 0.996 0.991 0.993 0.999 0.997 0.996 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.960 0.961 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.971 0.882 0.895 0.912 0.653 0.876 0.911 0.819 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.775 0.765 0.855 0.968 0.992 0.774 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.927 0.986 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60742619 y = -2.00727035 z = -0.61327832 - - moments of inertia (a.u.) - ------------------ - 622.189398274496 -87.198049808544 216.857981075615 - -87.198049808544 723.383625923679 -86.406301426328 - 216.857981075615 -86.406301426328 613.829934491530 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.252127 4.893564 1.817153 -6.458591 - 1 0 1 0 -2.109788 11.193693 7.250122 -20.553603 - 1 0 0 1 0.225576 4.894226 1.847174 -6.515824 - - 2 2 0 0 3.787057 -94.625455 -68.316400 166.728912 - 2 1 1 0 0.472609 -41.500379 -29.325879 71.298868 - 2 1 0 1 -18.015376 36.183535 34.561613 -88.760523 - 2 0 2 0 -11.159817 -143.299940 -121.713802 253.853924 - 2 0 1 1 0.423506 -41.560268 -29.579984 71.563758 - 2 0 0 2 4.421936 -96.401738 -69.893070 170.716744 - - Line search: - step= 1.00 grad=-1.1D-06 hess= 8.7D-08 energy= -29.708990 mode=accept - new step= 1.00 predicted energy= -29.708990 - - -------- - Step 63 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12333678 -1.84619984 -1.11674596 - 2 h 1.0000 -1.15698678 -1.25360040 1.06196056 - 3 h 1.0000 0.63337408 4.41970422 0.65543061 - 4 h 1.0000 1.05502897 -1.25543272 -1.18423091 - 5 li 3.0000 1.60802239 -1.59920473 -3.12268033 - 6 li 3.0000 0.87688235 -0.73740375 0.85348455 - 7 li 3.0000 -3.08281091 -1.61053740 1.64744910 - 8 h 1.0000 1.21457317 4.59286671 1.23429185 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5589119705 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4585909574 -20.5536034359 -6.5158239817 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708990117221 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.122799 -3.488812 -2.110344 -0.000004 0.000021 0.000008 - 2 h -2.186388 -2.368961 2.006814 -0.000003 0.000014 -0.000001 - 3 h 1.196903 8.352030 1.238584 0.000116 -0.000032 0.000110 - 4 h 1.993716 -2.372424 -2.237872 0.000018 -0.000037 0.000008 - 5 li 3.038722 -3.022059 -5.901010 0.000000 0.000013 -0.000030 - 6 li 1.657067 -1.393491 1.612852 -0.000011 -0.000018 0.000015 - 7 li -5.825668 -3.043474 3.113227 -0.000001 -0.000005 -0.000001 - 8 h 2.295210 8.679260 2.332473 -0.000114 0.000044 -0.000108 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.23 | - ---------------------------------------- - | WALL | 0.01 | 4.23 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 63 -29.70899012 -9.6D-07 0.00012 0.00005 0.00289 0.00780 3605.1 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3532.8 - Time prior to 1st pass: 3532.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089822019 -4.53D+01 9.39D-05 1.10D-05 3536.4 - 4.05D-05 1.06D-05 - d= 0,ls=0.0,diis 2 -29.7089853552 -3.15D-06 2.50D-04 2.57D-06 3539.8 - 2.62D-05 1.15D-06 - d= 0,ls=0.0,diis 3 -29.7089091535 7.62D-05 2.09D-04 2.69D-05 3543.4 - 1.66D-05 8.63D-06 - d= 0,ls=0.0,diis 4 -29.7089915102 -8.24D-05 2.11D-05 3.48D-07 3546.8 - 3.84D-06 1.66D-07 - d= 0,ls=0.0,diis 5 -29.7089923142 -8.04D-07 1.13D-05 2.22D-08 3550.3 - 1.46D-06 7.72D-09 - d= 0,ls=0.0,diis 6 -29.7089923702 -5.60D-08 4.97D-06 3.69D-09 3553.8 - 1.04D-06 1.71D-09 - - - Total DFT energy = -29.708992370195 - One electron energy = -69.917986923069 - Coulomb energy = 30.483250300265 - Exchange-Corr. energy = -5.829833932630 - Nuclear repulsion energy = 15.555578185239 - - Numeric. integr. density = 14.999999926813 - - Total iterative time = 21.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781944D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587473 7 Li s 119 0.434852 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781287D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434923 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772228D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434263 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751877D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429685 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417297D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246418 3 H s 148 0.247037 8 H s - 102 0.212868 6 Li s 42 0.198064 3 H s - 40 0.182289 3 H s 147 0.181775 8 H s - 149 0.180726 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918357D-01 - MO Center= -1.4D-01, -1.3D+00, -9.7D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.316083 2 H s 52 0.308705 4 H s - 94 0.234604 6 Li s 6 0.189080 1 Li s - 31 0.168405 2 H s 51 0.163805 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651411D-01 - MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.332105 4 H s 32 0.323988 2 H s - 51 -0.187916 4 H s 31 0.184064 2 H s - 73 0.157358 5 Li s 131 -0.155785 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612185D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283336 6 Li s 10 0.258976 1 Li s - 65 0.229866 5 Li s 123 0.230633 7 Li s - 6 0.227304 1 Li s 127 0.218834 7 Li s - 69 0.214767 5 Li s 98 -0.162917 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471203D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.324526 7 Li s 65 0.311492 5 Li s - 131 -0.300043 7 Li s 73 0.293638 5 Li s - 127 -0.227796 7 Li s 69 0.210607 5 Li s - 124 0.173404 7 Li px 68 -0.168425 5 Li pz - 33 0.159941 2 H s 13 -0.150843 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.322404D-01 - MO Center= 2.2D-01, -1.2D+00, 1.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.194821 1 Li s 102 -0.543257 6 Li s - 98 -0.532448 6 Li s 73 -0.419929 5 Li s - 131 -0.414742 7 Li s 69 -0.387712 5 Li s - 10 0.383744 1 Li s 127 -0.379785 7 Li s - 6 0.264786 1 Li s 94 -0.243028 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208989D-01 - MO Center= -3.1D-01, -1.8D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.554025 6 Li s 102 0.314126 6 Li s - 33 -0.289571 2 H s 53 -0.272567 4 H s - 100 -0.257406 6 Li py 73 -0.232358 5 Li s - 131 -0.226365 7 Li s 43 -0.169361 3 H s - 8 -0.168062 1 Li py 14 0.167745 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169928D-01 - MO Center= 4.0D-01, -7.0D-01, 3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.375988 6 Li s 73 -0.559836 5 Li s - 131 -0.485911 7 Li s 98 0.403300 6 Li s - 94 0.307016 6 Li s 10 0.259022 1 Li s - 33 -0.248976 2 H s 53 -0.224337 4 H s - 101 0.214788 6 Li pz 99 0.197793 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139239D-01 - MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.617081 7 Li s 73 1.599764 5 Li s - 17 0.697026 1 Li pz 15 -0.689202 1 Li px - 53 -0.407718 4 H s 33 0.382256 2 H s - 130 -0.337545 7 Li pz 70 0.333150 5 Li px - 99 0.325145 6 Li px 101 -0.316847 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.836834D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396730 7 Li py 71 0.394695 5 Li py - 131 -0.286758 7 Li s 73 0.265153 5 Li s - 67 0.196116 5 Li py 125 -0.195628 7 Li py - 133 -0.194025 7 Li py 75 0.189541 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.561880D-02 - MO Center= 2.5D-01, -4.3D-01, 2.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026342 2 H s 53 1.004187 4 H s - 14 -0.932789 1 Li s 10 0.744326 1 Li s - 43 -0.682357 3 H s 100 0.603381 6 Li py - 150 0.603345 8 H s 98 -0.586191 6 Li s - 99 0.516238 6 Li px 101 0.509379 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.361396D-02 - MO Center= 6.7D-01, -7.5D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.586420 1 Li s 98 1.226997 6 Li s - 73 -0.962894 5 Li s 131 -0.929082 7 Li s - 100 -0.918528 6 Li py 102 -0.874956 6 Li s - 104 -0.660512 6 Li py 16 0.556271 1 Li py - 10 -0.496399 1 Li s 12 0.464289 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877030D-02 - MO Center= 6.8D-01, -7.5D-01, 7.6D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.537424 5 Li s 131 -2.249895 7 Li s - 53 1.738973 4 H s 33 -1.728705 2 H s - 15 -1.075388 1 Li px 17 0.974358 1 Li pz - 101 0.752934 6 Li pz 105 0.739085 6 Li pz - 103 -0.729481 6 Li px 99 -0.697572 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.841891D-02 - MO Center= -4.3D-01, -6.6D-01, -5.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.169041 1 Li s 102 -2.613012 6 Li s - 131 -1.914636 7 Li s 73 -1.797784 5 Li s - 17 1.145369 1 Li pz 15 1.101405 1 Li px - 10 -0.979133 1 Li s 43 0.710475 3 H s - 150 -0.662599 8 H s 69 -0.551936 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.191413D-02 - MO Center= 1.5D-01, 4.1D-02, 1.4D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.357583 6 Li s 73 -1.707837 5 Li s - 131 -1.684878 7 Li s 98 -1.236624 6 Li s - 132 -0.527088 7 Li px 76 -0.522861 5 Li pz - 14 0.448704 1 Li s 33 0.443264 2 H s - 53 0.417107 4 H s 150 0.409795 8 H s - - Vector 20 Occ=0.000000D+00 E=-7.093373D-02 - MO Center= -1.4D+00, -1.6D+00, -1.1D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.922657 6 Li s 131 -2.092402 7 Li s - 73 -1.755201 5 Li s 10 -1.067368 1 Li s - 98 0.985966 6 Li s 150 -0.939586 8 H s - 127 0.922239 7 Li s 43 0.879574 3 H s - 69 0.858709 5 Li s 103 -0.805667 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.920654D-02 - MO Center= 1.4D-01, -1.5D+00, 1.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.715526 1 Li s 73 -2.404705 5 Li s - 131 -2.252592 7 Li s 98 -0.943338 6 Li s - 15 0.869865 1 Li px 17 0.804801 1 Li pz - 102 0.601188 6 Li s 12 0.594743 1 Li py - 133 -0.578126 7 Li py 75 -0.574213 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671345D-02 - MO Center= -2.2D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.552428 5 Li s 131 -6.527644 7 Li s - 17 2.015356 1 Li pz 15 -1.979090 1 Li px - 134 1.020907 7 Li pz 74 -1.013821 5 Li px - 69 -0.973543 5 Li s 127 0.944087 7 Li s - 76 0.499443 5 Li pz 132 -0.476141 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.392914D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.224965 1 Li py 98 -1.198497 6 Li s - 14 -0.969868 1 Li s 75 -0.896290 5 Li py - 133 -0.883138 7 Li py 33 0.788558 2 H s - 102 0.788357 6 Li s 53 0.783402 4 H s - 17 -0.774188 1 Li pz 15 -0.744687 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178698D-02 - MO Center= -7.3D-01, -1.5D+00, -2.8D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.626304 5 Li s 131 -5.467308 7 Li s - 15 -1.659079 1 Li px 17 1.533803 1 Li pz - 105 1.541296 6 Li pz 103 -1.506950 6 Li px - 76 1.234406 5 Li pz 132 -1.135746 7 Li px - 13 -1.075616 1 Li pz 11 1.016954 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.077382D-02 - MO Center= -1.9D+00, -2.0D+00, -2.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.404913 1 Li s 10 2.054075 1 Li s - 17 1.276439 1 Li pz 102 -1.133555 6 Li s - 15 1.095115 1 Li px 131 -1.066642 7 Li s - 69 -0.927195 5 Li s 132 -0.862946 7 Li px - 127 -0.830397 7 Li s 98 0.707013 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.538030D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.562330 5 Li s 131 -1.546402 7 Li s - 133 -1.031601 7 Li py 75 1.007354 5 Li py - 15 -0.836743 1 Li px 17 0.836680 1 Li pz - 74 -0.649670 5 Li px 134 0.643251 7 Li pz - 71 -0.271149 5 Li py 129 0.271698 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194359D-02 - MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.613191 7 Li s 73 13.212086 5 Li s - 105 3.701947 6 Li pz 103 -3.656058 6 Li px - 132 -3.626300 7 Li px 76 3.597962 5 Li pz - 69 2.429567 5 Li s 127 -2.433403 7 Li s - 134 1.842024 7 Li pz 13 1.720299 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.144827D-02 - MO Center= 1.8D+00, 3.8D-01, 1.8D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.131811 6 Li s 73 3.074529 5 Li s - 131 2.356457 7 Li s 14 -2.067585 1 Li s - 150 -1.653019 8 H s 105 1.370538 6 Li pz - 43 1.339176 3 H s 104 -1.239750 6 Li py - 103 1.199603 6 Li px 98 -1.156075 6 Li s - - Vector 29 Occ=0.000000D+00 E=-4.644672D-02 - MO Center= -1.8D+00, 1.7D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.931060 1 Li s 102 -34.498842 6 Li s - 15 5.835312 1 Li px 17 5.804916 1 Li pz - 103 5.356280 6 Li px 105 5.181581 6 Li pz - 16 4.222379 1 Li py 73 -3.270925 5 Li s - 131 -3.007819 7 Li s 10 2.206513 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.302112D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.389777 1 Li s 131 -12.773451 7 Li s - 102 -11.957235 6 Li s 73 -11.772655 5 Li s - 134 3.824298 7 Li pz 74 3.644124 5 Li px - 10 2.522653 1 Li s 103 1.892560 6 Li px - 105 1.895557 6 Li pz 17 1.529266 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.034791D-02 - MO Center= 7.3D-01, -6.9D-01, 7.2D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.060867 1 Li s 102 -26.481146 6 Li s - 98 -5.942982 6 Li s 17 4.638469 1 Li pz - 15 4.597340 1 Li px 103 4.066860 6 Li px - 105 3.984005 6 Li pz 104 3.648318 6 Li py - 10 3.084479 1 Li s 53 2.531784 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.983185D-02 - MO Center= 3.0D-01, -1.2D+00, 3.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -14.592783 7 Li s 102 14.070232 6 Li s - 14 13.648394 1 Li s 73 -13.540898 5 Li s - 132 -4.129948 7 Li px 76 -3.991976 5 Li pz - 10 1.862262 1 Li s 134 1.423210 7 Li pz - 74 1.215574 5 Li px 103 -1.184931 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.577511D-02 - MO Center= -7.0D-01, -1.7D+00, -7.7D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.448570 1 Li s 102 -5.545211 6 Li s - 16 -3.406617 1 Li py 133 2.448759 7 Li py - 75 2.436177 5 Li py 17 2.372995 1 Li pz - 131 -1.780438 7 Li s 15 1.604189 1 Li px - 98 -1.100371 6 Li s 12 1.091314 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.499370D-02 - MO Center= -3.2D-01, -1.4D+00, -3.7D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 71.166307 5 Li s 131 -69.782440 7 Li s - 17 32.256001 1 Li pz 15 -31.796972 1 Li px - 74 -10.938653 5 Li px 134 10.867414 7 Li pz - 76 7.919637 5 Li pz 132 -7.512492 7 Li px - 103 -3.961551 6 Li px 105 3.965233 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.436320D-02 - MO Center= -4.5D-01, -1.6D+00, -3.9D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.635503 5 Li s 131 -40.637098 7 Li s - 17 18.028519 1 Li pz 15 -17.764245 1 Li px - 134 7.120711 7 Li pz 74 -6.949239 5 Li px - 76 5.698761 5 Li pz 132 -5.637769 7 Li px - 33 -2.321678 2 H s 13 2.246805 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.209048D-02 - MO Center= -8.7D-01, -1.7D+00, -8.1D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.360559 1 Li s 131 -29.879676 7 Li s - 73 -28.112179 5 Li s 102 21.230266 6 Li s - 134 6.718843 7 Li pz 74 6.204477 5 Li px - 76 -6.132966 5 Li pz 132 -6.088413 7 Li px - 105 -3.362925 6 Li pz 103 -3.283356 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.954846D-02 - MO Center= -3.1D-01, -1.4D+00, -4.0D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.454044 5 Li s 131 -61.952990 7 Li s - 17 35.052874 1 Li pz 15 -34.138622 1 Li px - 74 -13.759732 5 Li px 134 13.624961 7 Li pz - 76 4.402417 5 Li pz 103 4.196516 6 Li px - 132 -3.978619 7 Li px 105 -3.810717 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.838220D-02 - MO Center= 1.9D+00, -3.5D-01, 1.9D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.503381 6 Li s 14 -14.076771 1 Li s - 98 -6.708099 6 Li s 131 -5.926367 7 Li s - 33 5.749423 2 H s 53 5.739069 4 H s - 105 -4.719360 6 Li pz 103 -4.545262 6 Li px - 104 -2.984213 6 Li py 15 -2.876289 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.671215D-02 - MO Center= -1.5D-02, -1.5D+00, -5.4D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.373549 1 Li s 73 -11.354911 5 Li s - 102 -11.161717 6 Li s 131 -8.054826 7 Li s - 10 -7.160695 1 Li s 15 4.362225 1 Li px - 98 2.597604 6 Li s 74 2.558453 5 Li px - 17 2.487693 1 Li pz 76 -2.391979 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.624579D-02 - MO Center= -6.4D-01, -1.6D+00, -8.0D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.242873 5 Li s 127 -7.119136 7 Li s - 13 4.751614 1 Li pz 11 -4.712085 1 Li px - 70 -3.069256 5 Li px 130 3.071518 7 Li pz - 72 2.633498 5 Li pz 128 -2.546389 7 Li px - 17 2.504663 1 Li pz 15 -2.412345 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.883306D-03 - MO Center= -6.8D-03, -7.4D-01, -1.5D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.837783 1 Li s 73 -10.523617 5 Li s - 131 -9.825012 7 Li s 102 9.049065 6 Li s - 98 4.567650 6 Li s 10 -3.334083 1 Li s - 33 -2.533462 2 H s 76 -2.501403 5 Li pz - 53 -2.467530 4 H s 132 -2.412630 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.930303D-03 - MO Center= -1.1D-01, -8.8D-01, -6.2D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.325232 6 Li s 14 -2.045218 1 Li s - 100 -0.993156 6 Li py 73 -0.974492 5 Li s - 131 -0.973475 7 Li s 103 -0.838363 6 Li px - 105 -0.819908 6 Li pz 96 0.782712 6 Li py - 98 0.779359 6 Li s 150 -0.753828 8 H s - - Vector 43 Occ=0.000000D+00 E= 8.877096D-03 - MO Center= -7.0D-01, -1.4D+00, -6.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.831283 6 Li s 14 -8.902759 1 Li s - 98 -7.679155 6 Li s 33 3.106010 2 H s - 53 3.057021 4 H s 131 -2.694583 7 Li s - 73 -2.530540 5 Li s 105 -2.391164 6 Li pz - 103 -2.352690 6 Li px 72 1.674842 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.434470D-02 - MO Center= 1.9D-01, -4.0D-02, 1.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.842243 1 Li s 102 -28.998244 6 Li s - 17 6.753885 1 Li pz 131 -6.500552 7 Li s - 103 5.507766 6 Li px 105 4.665871 6 Li pz - 15 3.365780 1 Li px 16 2.666176 1 Li py - 10 -2.281150 1 Li s 69 2.139200 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.506588D-02 - MO Center= -8.8D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.866251 5 Li s 131 -20.945482 7 Li s - 15 -14.778635 1 Li px 17 14.038401 1 Li pz - 134 4.884299 7 Li pz 74 -4.833638 5 Li px - 105 -3.976585 6 Li pz 102 3.726033 6 Li s - 14 -3.452780 1 Li s 13 -2.660901 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.621189D-02 - MO Center= 2.6D-01, -8.9D-01, -1.2D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.134438 1 Li s 131 -9.446599 7 Li s - 102 8.572631 6 Li s 73 -8.466410 5 Li s - 10 -3.358150 1 Li s 98 3.319484 6 Li s - 132 -2.175977 7 Li px 76 -1.742904 5 Li pz - 99 -1.604709 6 Li px 101 -1.567015 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.622790D-02 - MO Center= -1.0D+00, -1.1D-01, 5.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.136486 5 Li s 102 -12.757317 6 Li s - 14 -11.475525 1 Li s 131 10.005308 7 Li s - 98 -4.405193 6 Li s 10 4.285655 1 Li s - 76 2.690592 5 Li pz 132 2.297904 7 Li px - 101 2.159769 6 Li pz 103 2.100126 6 Li px - - Vector 48 Occ=0.000000D+00 E= 2.580038D-02 - MO Center= -4.7D-01, -1.3D+00, -5.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.799129 6 Li s 14 -15.382938 1 Li s - 131 -8.072206 7 Li s 73 -8.003381 5 Li s - 98 -7.605349 6 Li s 10 6.905137 1 Li s - 103 -4.438072 6 Li px 105 -4.323359 6 Li pz - 15 -3.289730 1 Li px 17 -3.233561 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.770080D-02 - MO Center= -9.9D-03, -1.3D+00, 1.8D-03, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.785404 6 Li s 131 -8.733955 7 Li s - 14 -2.930442 1 Li s 73 -2.590926 5 Li s - 15 -2.564186 1 Li px 105 -2.343454 6 Li pz - 104 -1.882012 6 Li py 132 -1.667200 7 Li px - 99 -1.648522 6 Li px 103 -1.637733 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.808161D-02 - MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.618351 5 Li s 131 -11.260594 7 Li s - 17 7.012157 1 Li pz 15 -6.613958 1 Li px - 74 -3.376190 5 Li px 134 3.252755 7 Li pz - 102 -2.902628 6 Li s 11 2.336911 1 Li px - 127 2.286755 7 Li s 13 -2.154703 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.830126D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.059440 5 Li s 131 -37.557858 7 Li s - 17 15.766255 1 Li pz 15 -15.549718 1 Li px - 69 -9.789816 5 Li s 127 9.699268 7 Li s - 134 6.099623 7 Li pz 74 -6.065570 5 Li px - 13 -5.109232 1 Li pz 76 5.127876 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.319908D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.955171 1 Li s 73 -16.594375 5 Li s - 131 -16.265012 7 Li s 10 -5.667103 1 Li s - 98 -4.011736 6 Li s 74 3.782365 5 Li px - 134 3.774622 7 Li pz 127 3.755786 7 Li s - 69 3.694747 5 Li s 76 -2.826586 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.409160D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.648261 1 Li s 73 -3.938705 5 Li s - 131 -3.263860 7 Li s 12 -2.383903 1 Li py - 16 2.158047 1 Li py 102 1.559862 6 Li s - 8 1.307772 1 Li py 98 -1.222867 6 Li s - 74 1.120289 5 Li px 134 1.005559 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.519628D-02 - MO Center= -2.4D-01, -1.6D+00, -3.1D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.420651 5 Li s 131 -17.379467 7 Li s - 53 -9.682363 4 H s 33 9.447763 2 H s - 17 9.291046 1 Li pz 15 -9.077020 1 Li px - 134 2.735147 7 Li pz 74 -2.696972 5 Li px - 69 2.050288 5 Li s 13 -1.979456 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.830030D-02 - MO Center= -3.5D-01, -1.2D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.340000 5 Li s 33 3.045290 2 H s - 131 -1.669207 7 Li s 98 -1.470305 6 Li s - 15 -1.385559 1 Li px 17 1.390461 1 Li pz - 14 -1.364895 1 Li s 127 -1.008514 7 Li s - 10 0.921067 1 Li s 69 -0.764926 5 Li s - - Vector 56 Occ=0.000000D+00 E= 6.400021D-02 - MO Center= 1.6D-01, -6.6D-01, 2.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.554519 2 H s 53 9.534169 4 H s - 98 -9.172755 6 Li s 14 -7.149137 1 Li s - 10 6.875701 1 Li s 131 5.429273 7 Li s - 127 -5.089446 7 Li s 73 4.712144 5 Li s - 69 -4.599139 5 Li s 101 2.549898 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.401644D-02 - MO Center= -3.3D-01, 5.0D-01, -1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.357882 1 Li s 33 -3.743384 2 H s - 53 -3.370319 4 H s 14 -2.858407 1 Li s - 150 2.317260 8 H s 13 2.258587 1 Li pz - 43 -2.247980 3 H s 131 2.086005 7 Li s - 98 -1.731634 6 Li s 42 1.564538 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.490114D-02 - MO Center= -7.3D-01, -1.7D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.237473 5 Li s 73 -7.139461 5 Li s - 127 -6.875263 7 Li s 131 6.468636 7 Li s - 11 -5.123183 1 Li px 13 4.808495 1 Li pz - 15 2.890430 1 Li px 17 -2.773437 1 Li pz - 70 -2.779604 5 Li px 130 2.613776 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.902162D-02 - MO Center= 1.8D-01, 5.7D-01, 2.0D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.683716 6 Li s 53 8.316926 4 H s - 33 8.008863 2 H s 98 -3.913536 6 Li s - 73 -3.261305 5 Li s 131 -3.275828 7 Li s - 10 -2.739355 1 Li s 127 -2.546641 7 Li s - 69 -2.529866 5 Li s 43 -2.497147 3 H s - - Vector 60 Occ=0.000000D+00 E= 9.015762D-02 - MO Center= -2.6D-01, -1.3D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.277772 2 H s 53 -10.826183 4 H s - 69 9.266097 5 Li s 127 -9.286752 7 Li s - 13 4.588009 1 Li pz 11 -4.432447 1 Li px - 95 2.459052 6 Li px 97 -2.471101 6 Li pz - 130 2.236193 7 Li pz 70 -2.176409 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.904647D-02 - MO Center= -6.9D-01, -1.5D+00, -5.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.700088 7 Li dyz 84 0.671915 5 Li dxy - 25 -0.497385 1 Li dxy 28 0.469817 1 Li dyz - 113 0.360456 6 Li dxy 67 0.333183 5 Li py - 125 -0.316318 7 Li py 102 0.313222 6 Li s - 116 -0.313976 6 Li dyz 127 -0.288037 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.004804D-01 - MO Center= 7.6D-02, -2.3D-01, 1.7D-03, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.603634 6 Li s 150 -2.032811 8 H s - 43 1.619984 3 H s 73 -1.544224 5 Li s - 131 -1.300630 7 Li s 10 -1.254903 1 Li s - 98 1.193547 6 Li s 149 1.174765 8 H s - 42 -0.961335 3 H s 69 0.902123 5 Li s - - Vector 63 Occ=0.000000D+00 E= 1.250792D-01 - MO Center= 7.8D-03, -1.2D+00, -1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.046028 4 H s 33 5.605881 2 H s - 10 -2.509269 1 Li s 94 -2.427457 6 Li s - 102 -2.297168 6 Li s 98 -2.063865 6 Li s - 97 1.672979 6 Li pz 68 -1.632135 5 Li pz - 95 1.583349 6 Li px 124 -1.513244 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290609D-01 - MO Center= -4.0D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.794436 2 H s 53 -6.194093 4 H s - 95 1.504571 6 Li px 13 -1.422055 1 Li pz - 97 -1.389210 6 Li pz 123 -1.320375 7 Li s - 11 1.286945 1 Li px 124 -1.259411 7 Li px - 65 1.198887 5 Li s 68 1.137126 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421597D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.725506 1 Li s 53 3.100184 4 H s - 33 2.883793 2 H s 10 -2.027943 1 Li s - 102 -1.704480 6 Li s 98 -1.004602 6 Li s - 131 -0.950602 7 Li s 73 -0.870470 5 Li s - 13 -0.722962 1 Li pz 11 -0.707450 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.526461D-01 - MO Center= -6.5D-01, -1.6D+00, -7.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.511061 6 Li s 73 -1.243294 5 Li s - 131 -1.231731 7 Li s 14 -0.896445 1 Li s - 84 -0.864216 5 Li dxy 145 -0.845487 7 Li dyz - 103 -0.549886 6 Li px 105 -0.539541 6 Li pz - 98 0.443791 6 Li s 86 -0.385341 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774388D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.856443 6 Li s 73 -0.973591 5 Li s - 87 -0.951120 5 Li dyz 131 -0.929609 7 Li s - 142 -0.914747 7 Li dxy 14 -0.822761 1 Li s - 145 0.729842 7 Li dyz 84 0.705127 5 Li dxy - 116 -0.458467 6 Li dyz 113 -0.433500 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.871694D-01 - MO Center= 1.8D-01, -1.1D+00, 2.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.031732 6 Li dyz 113 1.026430 6 Li dxy - 142 0.690390 7 Li dxy 87 -0.652250 5 Li dyz - 85 0.308487 5 Li dxz 144 0.304640 7 Li dyy - 143 -0.298983 7 Li dxz 86 -0.296013 5 Li dyy - 117 0.294004 6 Li dzz 112 -0.284133 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001804D-01 - MO Center= -2.5D-01, -1.3D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.280728 7 Li s 69 2.209134 5 Li s - 33 -1.887780 2 H s 53 -1.821723 4 H s - 94 1.564705 6 Li s 14 -1.158140 1 Li s - 143 -1.088515 7 Li dxz 85 -1.044652 5 Li dxz - 10 -0.982089 1 Li s 95 -0.962166 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.138996D-01 - MO Center= -2.9D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.715605 2 H s 53 12.255738 4 H s - 98 -11.040180 6 Li s 14 -4.977746 1 Li s - 94 -3.869354 6 Li s 6 -3.023192 1 Li s - 102 2.962096 6 Li s 123 -2.637631 7 Li s - 65 -2.533454 5 Li s 127 -2.465862 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.238341D-01 - MO Center= 3.8D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.213156 1 Li s 98 -4.676233 6 Li s - 131 -2.691525 7 Li s 73 -2.133455 5 Li s - 33 1.866291 2 H s 32 1.618104 2 H s - 53 1.576320 4 H s 69 1.365003 5 Li s - 52 1.341733 4 H s 127 1.189530 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308962D-01 - MO Center= -6.0D-01, -1.6D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.436141 5 Li s 131 -9.061620 7 Li s - 15 -5.599528 1 Li px 17 5.626100 1 Li pz - 74 -1.841062 5 Li px 134 1.804787 7 Li pz - 127 -1.449549 7 Li s 69 1.384367 5 Li s - 52 -1.320826 4 H s 32 1.147053 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413567D-01 - MO Center= -6.0D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.306082 4 H s 33 5.076451 2 H s - 69 2.409435 5 Li s 127 -2.404343 7 Li s - 32 1.524962 2 H s 52 -1.481238 4 H s - 97 -1.197160 6 Li pz 95 1.131900 6 Li px - 128 -1.122680 7 Li px 68 1.115348 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.657566D-01 - MO Center= -1.3D-01, -1.4D+00, -1.6D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.427786 6 Li s 14 -1.327227 1 Li s - 113 -1.144013 6 Li dxy 116 -1.088132 6 Li dyz - 25 -1.017066 1 Li dxy 28 -1.001212 1 Li dyz - 27 -0.808617 1 Li dyy 26 0.802644 1 Li dxz - 53 -0.761062 4 H s 115 -0.711602 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.760079D-01 - MO Center= -9.1D-01, -1.8D+00, -9.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.445726 2 H s 53 -2.417644 4 H s - 52 -1.586255 4 H s 32 1.471604 2 H s - 28 1.190475 1 Li dyz 25 -1.134099 1 Li dxy - 145 1.011227 7 Li dyz 84 -0.991611 5 Li dxy - 97 -0.909682 6 Li pz 87 0.879628 5 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.788640D-01 - MO Center= -7.1D-01, -1.5D+00, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.183783 2 H s 53 -7.958128 4 H s - 32 5.154538 2 H s 52 -4.898057 4 H s - 97 -2.898560 6 Li pz 95 2.814396 6 Li px - 131 -2.486009 7 Li s 124 -2.404749 7 Li px - 73 2.348015 5 Li s 68 2.312740 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.882237D-01 - MO Center= -3.6D-01, -1.4D+00, -4.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.886909 4 H s 33 5.774949 2 H s - 32 4.891296 2 H s 52 4.895427 4 H s - 10 -4.643640 1 Li s 94 -4.460650 6 Li s - 123 -2.992007 7 Li s 65 -2.898349 5 Li s - 68 -2.778884 5 Li pz 124 -2.784186 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.992184D-01 - MO Center= -8.7D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.172072 1 Li s 102 -11.790725 6 Li s - 10 -4.942311 1 Li s 6 -4.577498 1 Li s - 94 4.465707 6 Li s 7 -3.966908 1 Li px - 95 -3.876406 6 Li px 9 -3.751792 1 Li pz - 97 -3.704662 6 Li pz 73 -3.247825 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.156864D-01 - MO Center= -5.0D-01, -1.5D+00, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.302034 4 H s 33 10.072148 2 H s - 69 6.684475 5 Li s 127 -6.569468 7 Li s - 52 -5.352399 4 H s 32 5.167552 2 H s - 65 4.235536 5 Li s 123 -4.151638 7 Li s - 68 3.787430 5 Li pz 97 -3.745258 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.425789D-01 - MO Center= -3.1D-01, -3.0D-01, -3.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.609266 1 Li s 73 -5.276343 5 Li s - 131 -5.165705 7 Li s 65 3.470967 5 Li s - 123 3.429996 7 Li s 33 -3.093235 2 H s - 53 -3.052721 4 H s 69 2.975512 5 Li s - 127 2.965124 7 Li s 10 -2.762306 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.582427D-01 - MO Center= -2.4D-01, 1.5D-02, -2.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.374066 6 Li s 73 -4.517611 5 Li s - 131 -4.136208 7 Li s 33 -2.711657 2 H s - 53 -2.650237 4 H s 10 -2.035839 1 Li s - 6 -1.797383 1 Li s 14 1.804980 1 Li s - 94 -1.774491 6 Li s 69 1.721223 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.653355D-01 - MO Center= -3.8D-02, 1.3D+00, -6.2D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.714448 6 Li s 131 -4.900946 7 Li s - 73 -4.808188 5 Li s 33 3.850926 2 H s - 53 3.791372 4 H s 14 -3.483630 1 Li s - 98 -2.509913 6 Li s 103 -2.242601 6 Li px - 105 -2.204375 6 Li pz 42 1.275036 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.745970D-01 - MO Center= -3.5D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.227248 1 Li s 73 -3.412784 5 Li s - 131 -3.373440 7 Li s 94 -2.912132 6 Li s - 98 -1.898630 6 Li s 102 1.632549 6 Li s - 10 1.504767 1 Li s 115 1.341941 6 Li dyy - 66 -1.218758 5 Li px 126 -1.211192 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818482D-01 - MO Center= -2.9D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.306450 5 Li s 131 -12.331582 7 Li s - 33 5.590558 2 H s 53 -5.598718 4 H s - 17 5.314521 1 Li pz 15 -5.258112 1 Li px - 123 2.423814 7 Li s 65 -2.361851 5 Li s - 32 2.208706 2 H s 52 -2.182907 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881851D-01 - MO Center= 2.3D-01, -1.0D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.331148 6 Li s 96 -1.050525 6 Li py - 92 0.908128 6 Li py 131 -0.860808 7 Li s - 100 0.656078 6 Li py 125 -0.590178 7 Li py - 67 -0.525040 5 Li py 121 0.520414 7 Li py - 63 0.489514 5 Li py 95 0.474597 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.900822D-01 - MO Center= -5.8D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.910781 6 Li s 14 -2.565051 1 Li s - 94 -1.291543 6 Li s 33 -1.119325 2 H s - 53 -1.092503 4 H s 126 1.084148 7 Li pz - 66 1.029764 5 Li px 17 -0.904447 1 Li pz - 115 0.692374 6 Li dyy 10 0.681437 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.935677D-01 - MO Center= 1.1D-01, -1.1D+00, 4.2D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.536131 2 H s 53 -2.254627 4 H s - 131 -1.182240 7 Li s 73 1.145524 5 Li s - 13 -0.928507 1 Li pz 11 0.879427 1 Li px - 31 0.727148 2 H s 51 -0.715046 4 H s - 141 -0.702033 7 Li dxx 88 0.688466 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.096406D-01 - MO Center= -1.7D+00, -1.3D+00, 1.3D+00, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.124733 7 Li py 121 -0.950844 7 Li py - 53 0.838572 4 H s 129 -0.821850 7 Li py - 33 0.747702 2 H s 97 0.733910 6 Li pz - 95 0.720381 6 Li px 92 0.687405 6 Li py - 100 0.648521 6 Li py 96 -0.628125 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.099052D-01 - MO Center= 9.2D-01, -1.5D+00, -2.1D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.277413 5 Li py 63 -1.030470 5 Li py - 71 -0.839279 5 Li py 33 0.659182 2 H s - 125 -0.600718 7 Li py 28 0.578794 1 Li dyz - 95 0.527791 6 Li px 68 -0.465013 5 Li pz - 66 -0.423144 5 Li px 121 0.409891 7 Li py - - Vector 90 Occ=0.000000D+00 E= 4.135954D-01 - MO Center= 1.3D-01, -1.2D+00, 1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.423497 2 H s 53 4.198402 4 H s - 26 3.161771 1 Li dxz 95 2.937004 6 Li px - 97 2.778844 6 Li pz 112 -2.552131 6 Li dxx - 7 2.532020 1 Li px 9 2.526053 1 Li pz - 117 -2.478921 6 Li dzz 102 -2.290020 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322191D-01 - MO Center= -2.0D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.767565 4 H s 33 5.530290 2 H s - 97 -3.201398 6 Li pz 95 2.988412 6 Li px - 52 -2.810888 4 H s 32 2.760920 2 H s - 69 2.558881 5 Li s 73 -2.518730 5 Li s - 131 2.507288 7 Li s 127 -2.487550 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.474247D-01 - MO Center= -5.0D-01, -8.1D-01, -5.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.879195 2 H s 53 6.696894 4 H s - 98 -4.298201 6 Li s 26 -4.017705 1 Li dxz - 68 -3.286398 5 Li pz 124 -3.213917 7 Li px - 88 -3.015025 5 Li dzz 141 -2.937800 7 Li dxx - 83 -2.656567 5 Li dxx 146 -2.635824 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530292D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.715859 1 Li py 33 -1.414312 2 H s - 53 -1.290225 4 H s 4 -1.210267 1 Li py - 12 -1.157886 1 Li py 98 0.920369 6 Li s - 16 0.735100 1 Li py 124 0.697019 7 Li px - 68 0.691155 5 Li pz 26 0.599612 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595745D-01 - MO Center= 8.3D-01, 4.1D+00, 8.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.311286 7 Li s 73 1.296413 5 Li s - 7 0.920406 1 Li px 9 -0.913467 1 Li pz - 52 -0.802864 4 H s 32 0.664921 2 H s - 13 0.458468 1 Li pz 11 -0.434634 1 Li px - 126 -0.433483 7 Li pz 49 0.400956 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.734628D-01 - MO Center= -9.1D-01, -1.5D+00, -8.6D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.091408 5 Li s 131 -6.996502 7 Li s - 52 5.330078 4 H s 32 -5.234977 2 H s - 53 5.086303 4 H s 69 -5.081203 5 Li s - 127 4.976415 7 Li s 33 -4.887632 2 H s - 9 4.208782 1 Li pz 7 -3.944674 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.914841D-01 - MO Center= -2.5D-01, -1.1D-01, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.318568 1 Li dxx 29 3.255629 1 Li dzz - 7 2.590517 1 Li px 95 2.585682 6 Li px - 97 2.305206 6 Li pz 102 2.304434 6 Li s - 9 2.238586 1 Li pz 6 -1.931764 1 Li s - 112 -1.905291 6 Li dxx 33 1.825442 2 H s - - Vector 97 Occ=0.000000D+00 E= 5.099678D-01 - MO Center= 4.7D-01, 2.0D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.611208 6 Li s 33 -5.287140 2 H s - 53 -5.195607 4 H s 94 2.474865 6 Li s - 99 -1.816021 6 Li px 101 -1.779053 6 Li pz - 124 1.729220 7 Li px 68 1.714993 5 Li pz - 141 1.639122 7 Li dxx 88 1.621705 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781653D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436815 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780994D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586971 5 Li s 61 0.436797 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771940D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434274 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751592D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432847 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417277D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246486 3 H s 148 0.247123 8 H s - 102 0.207589 6 Li s 42 0.197865 3 H s - 40 0.182247 3 H s 147 0.181728 8 H s - 149 0.180312 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899200D-01 - MO Center= -1.1D-01, -1.3D+00, -6.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.353980 2 H s 52 0.342600 4 H s - 31 0.167780 2 H s 6 0.162395 1 Li s - 51 0.163196 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.628571D-01 - MO Center= -5.6D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.375047 4 H s 32 0.367211 2 H s - 51 -0.187702 4 H s 31 0.183662 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580170D-01 - MO Center= -1.5D+00, -1.7D+00, -4.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.495406 7 Li s 123 0.452574 7 Li s - 69 0.422979 5 Li s 65 0.379873 5 Li s - 102 -0.325284 6 Li s 131 0.248593 7 Li s - 33 -0.231832 2 H s 124 -0.195378 7 Li px - 53 -0.189351 4 H s 68 -0.162393 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549777D-01 - MO Center= -4.0D-01, -1.7D+00, -1.4D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.549511 5 Li s 131 -0.513545 7 Li s - 65 0.449529 5 Li s 69 0.439223 5 Li s - 123 -0.379958 7 Li s 127 -0.363787 7 Li s - 53 -0.245208 4 H s 17 0.242208 1 Li pz - 15 -0.231598 1 Li px 68 -0.222709 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.445296D-01 - MO Center= 1.5D+00, -5.2D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.669050 6 Li s 14 -0.551543 1 Li s - 102 0.341028 6 Li s 94 0.321381 6 Li s - 10 -0.198269 1 Li s 6 -0.195983 1 Li s - 101 0.164124 6 Li pz 99 0.160308 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249734D-01 - MO Center= -2.5D-01, -1.8D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.490760 6 Li s 14 -0.421947 1 Li s - 98 -0.348056 6 Li s 100 0.323921 6 Li py - 33 0.231642 2 H s 53 0.224930 4 H s - 129 0.198677 7 Li py 71 0.192197 5 Li py - 10 -0.156252 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225683D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998704 1 Li s 10 0.943716 1 Li s - 73 -0.426701 5 Li s 131 -0.398121 7 Li s - 53 -0.229955 4 H s 33 -0.221553 2 H s - 6 0.183329 1 Li s 70 -0.178468 5 Li px - 130 -0.179307 7 Li pz - - Vector 13 Occ=0.000000D+00 E=-1.081409D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.594758 2 H s 53 -0.587620 4 H s - 101 -0.459413 6 Li pz 99 0.454268 6 Li px - 131 0.339928 7 Li s 73 -0.337452 5 Li s - 70 0.310950 5 Li px 130 -0.309084 7 Li pz - 105 -0.196697 6 Li pz 103 0.191896 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036313D-01 - MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.462820 5 Li py 129 -0.464055 7 Li py - 131 -0.257568 7 Li s 73 0.237101 5 Li s - 67 0.181526 5 Li py 125 -0.180682 7 Li py - 70 -0.153705 5 Li px 130 0.150167 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.950575D-02 - MO Center= 1.4D-01, -6.9D-01, 1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.238245 6 Li s 53 -1.445749 4 H s - 33 -1.433895 2 H s 14 -0.823504 1 Li s - 98 0.775531 6 Li s 100 -0.660512 6 Li py - 43 0.620166 3 H s 150 -0.557869 8 H s - 127 0.540508 7 Li s 69 0.534081 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.538358D-02 - MO Center= 4.8D-01, -8.9D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.562828 1 Li s 102 -1.158780 6 Li s - 100 -0.963033 6 Li py 98 0.948777 6 Li s - 12 0.394020 1 Li py 73 -0.373305 5 Li s - 104 -0.348458 6 Li py 131 -0.336339 7 Li s - 10 -0.313583 1 Li s 128 -0.288264 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.683250D-02 - MO Center= 3.7D-01, -8.9D-01, 4.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.683719 7 Li s 73 -2.069334 5 Li s - 53 1.513048 4 H s 33 -1.362216 2 H s - 17 -1.243764 1 Li pz 15 1.043750 1 Li px - 101 0.882088 6 Li pz 99 -0.767468 6 Li px - 14 -0.710210 1 Li s 134 -0.689859 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.661386D-02 - MO Center= 1.9D-01, 1.3D-01, 1.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.872398 1 Li s 73 -2.909637 5 Li s - 131 -2.232614 7 Li s 43 1.077928 3 H s - 150 -1.041694 8 H s 15 0.912172 1 Li px - 33 -0.700053 2 H s 76 -0.627834 5 Li pz - 98 0.610479 6 Li s 17 0.591090 1 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.117082D-02 - MO Center= 8.9D-02, 4.8D-01, 5.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.181829 6 Li s 73 -1.666976 5 Li s - 131 -1.669527 7 Li s 14 0.849767 1 Li s - 12 -0.650258 1 Li py 150 0.634912 8 H s - 98 -0.529761 6 Li s 76 -0.506902 5 Li pz - 132 -0.506146 7 Li px 103 -0.496701 6 Li px - - Vector 20 Occ=0.000000D+00 E=-6.708387D-02 - MO Center= 8.8D-01, -3.6D-01, 8.7D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.302032 6 Li s 131 -1.004411 7 Li s - 73 -0.980263 5 Li s 12 0.928100 1 Li py - 98 -0.761637 6 Li s 150 0.760074 8 H s - 43 -0.581413 3 H s 14 0.530291 1 Li s - 16 0.526342 1 Li py 71 -0.474327 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.048456D-02 - MO Center= 7.8D-02, -1.6D+00, 9.8D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.436191 1 Li s 102 -2.833952 6 Li s - 33 -1.660439 2 H s 53 -1.662961 4 H s - 98 1.622111 6 Li s 43 -1.178523 3 H s - 150 0.923061 8 H s 105 0.706339 6 Li pz - 103 0.685244 6 Li px 15 0.624142 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596274D-02 - MO Center= 2.5D-01, -8.6D-01, 4.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.780819 7 Li s 73 7.612061 5 Li s - 105 1.766590 6 Li pz 103 -1.745749 6 Li px - 132 -1.599090 7 Li px 76 1.581659 5 Li pz - 69 1.519486 5 Li s 127 -1.498151 7 Li s - 17 1.463811 1 Li pz 15 -1.394060 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428496D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.305832 5 Li s 131 1.535040 7 Li s - 14 -1.424554 1 Li s 102 -1.412193 6 Li s - 15 -0.553008 1 Li px 127 -0.477457 7 Li s - 33 0.354495 2 H s 53 0.352919 4 H s - 65 -0.349879 5 Li s 10 0.345893 1 Li s - - Vector 24 Occ=0.000000D+00 E=-4.962506D-02 - MO Center= -1.3D+00, -1.8D+00, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.370399 5 Li s 131 -9.383623 7 Li s - 15 -2.866101 1 Li px 17 2.772696 1 Li pz - 76 2.214791 5 Li pz 132 -2.178864 7 Li px - 127 -1.816009 7 Li s 69 1.731541 5 Li s - 134 1.633617 7 Li pz 74 -1.514929 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.924167D-02 - MO Center= -4.1D-01, -8.8D-01, -6.6D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.714434 1 Li s 102 -3.598916 6 Li s - 150 1.773990 8 H s 43 -1.685175 3 H s - 10 -1.381250 1 Li s 17 0.980969 1 Li pz - 131 -0.983349 7 Li s 104 0.780937 6 Li py - 15 0.617984 1 Li px 69 0.588430 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.640639D-02 - MO Center= -8.6D-02, -5.4D-01, 1.8D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.681665 1 Li s 131 -8.814669 7 Li s - 102 -5.168175 6 Li s 73 -3.212054 5 Li s - 10 3.066392 1 Li s 17 2.593476 1 Li pz - 134 1.967532 7 Li pz 150 1.925393 8 H s - 43 -1.780554 3 H s 132 -1.540619 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.600834D-02 - MO Center= 7.0D-01, -1.2D+00, 2.3D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.817681 5 Li s 131 -17.749886 7 Li s - 15 -6.599896 1 Li px 17 6.221462 1 Li pz - 74 -3.285198 5 Li px 76 2.809660 5 Li pz - 134 2.810196 7 Li pz 14 -2.707576 1 Li s - 103 -2.511381 6 Li px 105 2.467475 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.311863D-02 - MO Center= -8.6D-01, -1.2D+00, -7.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.285918 7 Li s 73 7.037887 5 Li s - 17 2.919770 1 Li pz 15 -2.859282 1 Li px - 134 1.686711 7 Li pz 74 -1.622885 5 Li px - 133 -0.945063 7 Li py 75 0.896313 5 Li py - 132 -0.656437 7 Li px 76 0.631854 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.114054D-02 - MO Center= -3.0D-01, 2.6D-01, -3.2D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.488176 1 Li s 102 -31.521819 6 Li s - 103 5.627452 6 Li px 105 5.511241 6 Li pz - 10 5.122873 1 Li s 15 4.600925 1 Li px - 17 4.564393 1 Li pz 16 3.577550 1 Li py - 98 -3.080202 6 Li s 73 -3.037409 5 Li s - - Vector 30 Occ=0.000000D+00 E=-3.651389D-02 - MO Center= -3.3D-01, -5.5D-01, -3.2D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.943046 1 Li s 73 -9.978472 5 Li s - 131 -9.971799 7 Li s 10 2.736856 1 Li s - 76 -2.013233 5 Li pz 102 2.021085 6 Li s - 132 -1.990698 7 Li px 43 1.651987 3 H s - 127 -1.631478 7 Li s 74 1.604121 5 Li px - - Vector 31 Occ=0.000000D+00 E=-3.441250D-02 - MO Center= -3.9D-01, -2.4D+00, -4.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.631283 1 Li s 102 -25.811541 6 Li s - 98 -5.835559 6 Li s 15 4.053566 1 Li px - 17 3.940082 1 Li pz 104 3.604246 6 Li py - 103 3.529872 6 Li px 105 3.423364 6 Li pz - 10 2.343552 1 Li s 16 2.184935 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.237986D-02 - MO Center= -9.7D-01, -1.8D+00, -9.8D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.903083 6 Li s 73 -12.881032 5 Li s - 131 -12.794707 7 Li s 14 7.246212 1 Li s - 76 -4.493068 5 Li pz 132 -4.462058 7 Li px - 103 -2.621076 6 Li px 105 -2.571508 6 Li pz - 98 -1.669774 6 Li s 104 -1.669791 6 Li py - - Vector 33 Occ=0.000000D+00 E=-2.820931D-02 - MO Center= -6.4D-01, -1.4D+00, -7.3D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.181162 1 Li s 102 -7.250756 6 Li s - 16 -3.659270 1 Li py 15 2.707843 1 Li px - 75 2.488033 5 Li py 133 2.426751 7 Li py - 73 -2.086530 5 Li s 17 2.074399 1 Li pz - 105 1.418074 6 Li pz 103 1.363358 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.751512D-02 - MO Center= 8.0D-01, -8.8D-01, 8.4D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.436897 7 Li s 73 8.096085 5 Li s - 17 6.933689 1 Li pz 15 -6.714996 1 Li px - 103 4.725774 6 Li px 105 -4.650012 6 Li pz - 134 4.282374 7 Li pz 74 -4.180712 5 Li px - 33 -1.777485 2 H s 53 1.436658 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.616816D-02 - MO Center= 7.8D-01, -9.2D-01, 1.6D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.780730 6 Li s 73 -7.838280 5 Li s - 98 -7.545203 6 Li s 14 -6.250850 1 Li s - 33 4.811025 2 H s 53 4.399535 4 H s - 131 4.118672 7 Li s 105 -3.413896 6 Li pz - 10 3.192731 1 Li s 17 -3.059621 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.558599D-02 - MO Center= -1.4D+00, -2.3D+00, -2.0D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -51.419738 7 Li s 73 50.663044 5 Li s - 17 20.499955 1 Li pz 15 -20.309074 1 Li px - 134 8.123784 7 Li pz 74 -7.864669 5 Li px - 76 7.785429 5 Li pz 132 -7.743794 7 Li px - 103 -3.782500 6 Li px 105 3.053355 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.397278D-02 - MO Center= 1.6D-01, -1.4D+00, 2.6D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.409258 1 Li s 131 -18.838911 7 Li s - 73 -17.905887 5 Li s 102 -7.616545 6 Li s - 134 4.760809 7 Li pz 10 -4.586573 1 Li s - 74 4.496554 5 Li px 76 -3.437832 5 Li pz - 132 -3.394329 7 Li px 17 3.082145 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.204303D-02 - MO Center= -1.2D+00, -2.1D+00, -1.3D+00, r^2= 8.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.481423 6 Li s 73 -19.342837 5 Li s - 131 -18.240298 7 Li s 14 12.256468 1 Li s - 74 4.835387 5 Li px 134 4.685153 7 Li pz - 103 -4.254429 6 Li px 105 -4.208835 6 Li pz - 17 -3.639088 1 Li pz 76 -3.610569 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.817984D-02 - MO Center= -1.0D+00, -1.8D+00, -1.2D+00, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.821524 5 Li s 131 -77.281965 7 Li s - 17 40.811257 1 Li pz 15 -40.182506 1 Li px - 74 -15.163839 5 Li px 134 15.035363 7 Li pz - 76 6.512909 5 Li pz 132 -6.042103 7 Li px - 75 -2.679343 5 Li py 133 2.591751 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.095578D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.008756 7 Li s 73 24.697201 5 Li s - 17 13.786370 1 Li pz 15 -13.443689 1 Li px - 69 6.034562 5 Li s 127 -5.903554 7 Li s - 13 4.696250 1 Li pz 11 -4.669204 1 Li px - 134 3.794147 7 Li pz 74 -3.673371 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.220403D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.879017 1 Li s 73 -15.246255 5 Li s - 131 -13.863104 7 Li s 98 6.020567 6 Li s - 10 -4.464337 1 Li s 102 -3.552514 6 Li s - 15 3.241418 1 Li px 74 3.086498 5 Li px - 76 -3.027306 5 Li pz 134 2.916093 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.467056D-04 - MO Center= -1.4D-01, -2.0D+00, -8.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.377813 1 Li s 131 -2.758577 7 Li s - 73 -2.728117 5 Li s 16 1.373484 1 Li py - 98 0.827612 6 Li s 12 -0.801161 1 Li py - 104 0.802474 6 Li py 100 -0.715724 6 Li py - 150 -0.693422 8 H s 129 -0.653530 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.482395D-03 - MO Center= -9.3D-01, -1.0D+00, -8.3D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.353055 1 Li s 102 -9.431904 6 Li s - 10 3.669772 1 Li s 98 2.670743 6 Li s - 33 -2.027872 2 H s 53 -2.033533 4 H s - 105 1.699731 6 Li pz 103 1.601503 6 Li px - 73 -1.544196 5 Li s 72 -1.437886 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.248097D-02 - MO Center= -6.9D-01, -1.8D+00, -7.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.781012 7 Li s 73 -1.522986 5 Li s - 129 -1.399795 7 Li py 71 1.368674 5 Li py - 17 -1.181925 1 Li pz 15 0.963303 1 Li px - 14 -0.948625 1 Li s 67 -0.923737 5 Li py - 125 0.919106 7 Li py 75 -0.807547 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304152D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.264691 5 Li s 131 -16.277949 7 Li s - 17 12.845571 1 Li pz 15 -12.320826 1 Li px - 134 3.697491 7 Li pz 74 -3.642573 5 Li px - 103 3.385894 6 Li px 69 3.183376 5 Li s - 127 -3.106185 7 Li s 105 -3.083293 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.565042D-02 - MO Center= 2.1D-01, -8.4D-02, 2.6D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.291715 1 Li s 102 -17.716627 6 Li s - 73 -10.307894 5 Li s 131 -10.173742 7 Li s - 15 4.218359 1 Li px 17 3.963343 1 Li pz - 98 -3.959780 6 Li s 105 3.556830 6 Li pz - 103 3.487758 6 Li px 127 3.429666 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.849763D-02 - MO Center= 1.0D-01, 9.2D-01, 1.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.096918 6 Li s 131 -20.997102 7 Li s - 73 -20.464272 5 Li s 14 13.488033 1 Li s - 76 -4.365180 5 Li pz 132 -4.382526 7 Li px - 103 -4.295146 6 Li px 105 -4.155361 6 Li pz - 134 3.164592 7 Li pz 74 3.023506 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.170129D-02 - MO Center= -7.3D-01, -1.5D+00, -7.9D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.672080 6 Li s 14 -31.711636 1 Li s - 98 -9.061740 6 Li s 10 6.128241 1 Li s - 103 -5.873039 6 Li px 105 -5.885790 6 Li pz - 15 -4.971824 1 Li px 17 -4.983666 1 Li pz - 73 -3.944331 5 Li s 131 -3.589817 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.705314D-02 - MO Center= 2.0D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.536082 6 Li s 73 -7.236231 5 Li s - 131 -7.253580 7 Li s 105 -2.232333 6 Li pz - 103 -2.162460 6 Li px 104 -2.035942 6 Li py - 76 -1.926638 5 Li pz 132 -1.855953 7 Li px - 14 -1.425607 1 Li s 99 -1.402612 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.953147D-02 - MO Center= -4.4D-01, -1.5D+00, -4.8D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.608279 5 Li s 131 -25.294085 7 Li s - 17 9.402552 1 Li pz 15 -9.350723 1 Li px - 69 -5.056960 5 Li s 127 5.010072 7 Li s - 76 4.135059 5 Li pz 132 -4.062322 7 Li px - 74 -3.095139 5 Li px 134 3.096613 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.163349D-02 - MO Center= -9.6D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.153763 5 Li s 131 -45.564527 7 Li s - 17 22.431637 1 Li pz 15 -22.108427 1 Li px - 74 -8.645347 5 Li px 134 8.682695 7 Li pz - 69 -7.903991 5 Li s 127 7.837403 7 Li s - 13 -6.467994 1 Li pz 11 6.409234 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.114274D-02 - MO Center= -6.5D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.355258 1 Li py 16 -2.085982 1 Li py - 8 -1.262237 1 Li py 14 1.117973 1 Li s - 75 0.889094 5 Li py 133 0.885122 7 Li py - 100 -0.865135 6 Li py 71 -0.838715 5 Li py - 129 -0.825677 7 Li py 131 -0.698868 7 Li s - - Vector 53 Occ=0.000000D+00 E= 4.422259D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.045222 1 Li s 73 -14.470263 5 Li s - 131 -13.728061 7 Li s 10 -5.079244 1 Li s - 98 -5.063742 6 Li s 74 3.577883 5 Li px - 33 3.518241 2 H s 53 3.510743 4 H s - 134 3.477964 7 Li pz 69 2.697965 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.319155D-02 - MO Center= -1.1D-01, -1.5D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.519737 4 H s 131 3.635962 7 Li s - 98 -2.450440 6 Li s 14 -2.400296 1 Li s - 69 -2.274346 5 Li s 10 1.971337 1 Li s - 17 -1.200963 1 Li pz 15 1.146914 1 Li px - 101 0.770956 6 Li pz 134 -0.722937 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.711454D-02 - MO Center= -2.4D-01, -1.2D+00, 2.1D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.743988 2 H s 98 -9.764183 6 Li s - 10 8.180229 1 Li s 14 -7.770122 1 Li s - 53 7.592338 4 H s 73 6.574463 5 Li s - 127 -5.057351 7 Li s 131 4.265358 7 Li s - 69 -3.883639 5 Li s 99 2.773680 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.016059D-02 - MO Center= -3.1D-01, -1.3D+00, -4.9D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.574168 4 H s 131 -11.473553 7 Li s - 73 11.224841 5 Li s 33 11.062541 2 H s - 17 7.015832 1 Li pz 15 -6.775400 1 Li px - 69 6.527887 5 Li s 127 -6.104311 7 Li s - 72 2.524101 5 Li pz 128 -2.367268 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.072207D-02 - MO Center= -3.3D-01, 1.3D-01, -4.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.585830 2 H s 53 6.361964 4 H s - 10 -3.933955 1 Li s 14 2.906054 1 Li s - 127 -2.221206 7 Li s 69 -2.089653 5 Li s - 150 -2.042177 8 H s 43 2.028770 3 H s - 11 -1.847010 1 Li px 13 -1.696115 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.642280D-02 - MO Center= 1.8D-01, 5.9D-01, 2.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.363776 6 Li s 53 7.908250 4 H s - 33 7.612273 2 H s 131 -3.978937 7 Li s - 98 -3.592038 6 Li s 73 -3.473929 5 Li s - 69 -2.765971 5 Li s 43 -2.559412 3 H s - 127 -2.489817 7 Li s 10 -2.432591 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.415863D-02 - MO Center= -5.0D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.175986 2 H s 53 -6.807372 4 H s - 73 5.700253 5 Li s 131 -5.534591 7 Li s - 17 2.786250 1 Li pz 15 -2.760937 1 Li px - 124 -1.548166 7 Li px 123 -1.539628 7 Li s - 68 1.494356 5 Li pz 95 1.491405 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.177625D-02 - MO Center= -3.4D-01, -1.3D+00, -2.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.028350 7 Li s 69 9.896284 5 Li s - 33 7.599010 2 H s 53 -6.884564 4 H s - 13 6.204503 1 Li pz 11 -6.013900 1 Li px - 131 5.557046 7 Li s 73 -5.140895 5 Li s - 130 2.992396 7 Li pz 70 -2.915866 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.519637D-02 - MO Center= 5.2D-02, 3.9D-01, 1.9D-03, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.373451 6 Li s 53 -2.664810 4 H s - 150 -2.520928 8 H s 69 2.477651 5 Li s - 73 -2.246778 5 Li s 43 2.117198 3 H s - 98 1.965617 6 Li s 127 -1.633993 7 Li s - 149 1.497036 8 H s 11 -1.378195 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.007388D-01 - MO Center= -7.8D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.780796 7 Li dyz 84 0.762786 5 Li dxy - 28 0.378498 1 Li dyz 25 -0.372541 1 Li dxy - 144 -0.308643 7 Li dyy 143 0.306992 7 Li dxz - 86 0.299374 5 Li dyy 85 -0.285227 5 Li dxz - 113 0.273422 6 Li dxy 116 -0.271260 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261359D-01 - MO Center= 9.5D-02, -1.2D+00, -5.5D-04, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.923869 4 H s 33 -3.901774 2 H s - 10 3.647186 1 Li s 94 1.972614 6 Li s - 102 1.776019 6 Li s 14 -1.470712 1 Li s - 95 -1.440824 6 Li px 97 -1.441710 6 Li pz - 68 1.223768 5 Li pz 124 1.178589 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338493D-01 - MO Center= -6.8D-01, -1.5D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.379143 4 H s 33 4.189808 2 H s - 13 -2.618744 1 Li pz 11 2.603119 1 Li px - 127 2.223676 7 Li s 69 -2.174967 5 Li s - 130 -1.103600 7 Li pz 70 1.075199 5 Li px - 65 1.006348 5 Li s 123 -0.994468 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400936D-01 - MO Center= -6.1D-01, -1.7D+00, -9.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.001992 2 H s 53 3.768488 4 H s - 10 -2.256873 1 Li s 14 1.436224 1 Li s - 98 -1.090102 6 Li s 13 -1.027221 1 Li pz - 94 -1.018212 6 Li s 69 -0.981944 5 Li s - 102 -0.837241 6 Li s 84 -0.832890 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.439381D-01 - MO Center= -7.3D-01, -1.6D+00, -8.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.947511 6 Li s 73 -1.426002 5 Li s - 131 -1.415187 7 Li s 14 -0.972991 1 Li s - 84 -0.755655 5 Li dxy 53 -0.744081 4 H s - 145 -0.742125 7 Li dyz 33 -0.702917 2 H s - 98 0.619415 6 Li s 103 -0.614931 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.672227D-01 - MO Center= -4.5D-01, -1.4D+00, -4.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.524312 6 Li s 73 -0.930775 5 Li s - 87 -0.911631 5 Li dyz 131 -0.900275 7 Li s - 142 -0.884125 7 Li dxy 145 0.768833 7 Li dyz - 84 0.751395 5 Li dxy 14 -0.569366 1 Li s - 43 -0.435301 3 H s 116 -0.415751 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.834670D-01 - MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.067696 6 Li dyz 113 1.059075 6 Li dxy - 142 0.686226 7 Li dxy 87 -0.657369 5 Li dyz - 117 0.316913 6 Li dzz 112 -0.293176 6 Li dxx - 144 0.281596 7 Li dyy 86 -0.275573 5 Li dyy - 85 0.274061 5 Li dxz 143 -0.275223 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983068D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.385965 6 Li s 33 -2.351362 2 H s - 53 -2.294410 4 H s 102 -1.555859 6 Li s - 127 -1.554027 7 Li s 69 -1.496196 5 Li s - 99 -1.341019 6 Li px 101 -1.314805 6 Li pz - 14 1.232688 1 Li s 85 1.136714 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140967D-01 - MO Center= -2.9D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.584404 2 H s 53 12.046797 4 H s - 98 -9.314247 6 Li s 14 -5.547673 1 Li s - 94 -3.957168 6 Li s 127 -3.462974 7 Li s - 69 -3.328032 5 Li s 6 -2.855415 1 Li s - 123 -2.656624 7 Li s 65 -2.518970 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.243874D-01 - MO Center= 3.6D-01, -1.0D+00, 2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.825234 6 Li s 14 -4.482396 1 Li s - 33 -3.407362 2 H s 53 -2.972953 4 H s - 131 2.250901 7 Li s 73 2.121863 5 Li s - 32 -1.719491 2 H s 52 -1.465441 4 H s - 94 1.253432 6 Li s 101 -1.246839 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.346327D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.346880 5 Li s 131 -6.163398 7 Li s - 17 4.581952 1 Li pz 15 -4.519843 1 Li px - 69 2.838406 5 Li s 127 -2.833876 7 Li s - 53 -2.420439 4 H s 33 2.201689 2 H s - 52 -1.603025 4 H s 32 1.485374 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.457158D-01 - MO Center= -9.5D-01, -1.7D+00, -9.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.786060 4 H s 33 6.518766 2 H s - 73 -5.114615 5 Li s 131 5.052143 7 Li s - 69 2.790725 5 Li s 127 -2.787171 7 Li s - 32 2.030457 2 H s 15 2.010580 1 Li px - 17 -2.011926 1 Li pz 52 -1.925206 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.540810D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.496454 6 Li s 14 -1.239310 1 Li s - 113 -1.090922 6 Li dxy 28 -1.054476 1 Li dyz - 116 -1.058165 6 Li dyz 25 -1.039413 1 Li dxy - 26 0.825998 1 Li dxz 27 -0.809518 1 Li dyy - 115 -0.764384 6 Li dyy 98 0.750959 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765102D-01 - MO Center= -1.2D-01, -1.2D+00, -1.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.870440 1 Li s 94 5.306250 6 Li s - 33 -5.213188 2 H s 32 -5.059335 2 H s - 53 -4.997442 4 H s 52 -4.828816 4 H s - 95 -3.367732 6 Li px 102 -3.362071 6 Li s - 97 -3.242345 6 Li pz 124 3.225792 7 Li px - - Vector 76 Occ=0.000000D+00 E= 2.780879D-01 - MO Center= -9.8D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.407647 2 H s 53 -1.951404 4 H s - 32 1.585005 2 H s 52 -1.270266 4 H s - 28 1.232923 1 Li dyz 25 -1.213509 1 Li dxy - 145 0.948465 7 Li dyz 84 -0.921665 5 Li dxy - 95 0.905812 6 Li px 127 -0.852148 7 Li s - - Vector 77 Occ=0.000000D+00 E= 2.808929D-01 - MO Center= -7.9D-01, -1.7D+00, -8.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.085886 4 H s 33 8.820677 2 H s - 52 -5.807335 4 H s 32 5.611048 2 H s - 97 -3.428143 6 Li pz 69 3.309415 5 Li s - 127 -3.157173 7 Li s 68 3.105141 5 Li pz - 95 3.097485 6 Li px 124 -2.921807 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.998904D-01 - MO Center= -4.1D-01, -1.4D+00, -4.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.750297 1 Li s 102 -11.715775 6 Li s - 10 -5.619939 1 Li s 6 -4.805476 1 Li s - 7 -3.817910 1 Li px 9 -3.649585 1 Li pz - 95 -3.038374 6 Li px 94 2.992069 6 Li s - 97 -2.866699 6 Li pz 98 2.798191 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125130D-01 - MO Center= -6.0D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.861328 4 H s 33 6.786189 2 H s - 69 6.094308 5 Li s 127 -6.010119 7 Li s - 131 5.342443 7 Li s 73 -5.298377 5 Li s - 65 3.662114 5 Li s 123 -3.601826 7 Li s - 52 -3.429760 4 H s 32 3.348178 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315816D-01 - MO Center= -3.5D-01, -7.8D-01, -3.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.674265 1 Li s 73 -6.416848 5 Li s - 131 -6.421373 7 Li s 10 -2.693894 1 Li s - 65 2.498024 5 Li s 123 2.493252 7 Li s - 26 2.000358 1 Li dxz 127 1.857638 7 Li s - 69 1.808151 5 Li s 102 1.756085 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.616483D-01 - MO Center= 2.5D-02, 1.0D+00, 1.6D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.357290 6 Li s 14 -5.914611 1 Li s - 33 5.204379 2 H s 53 5.069564 4 H s - 98 -3.290845 6 Li s 131 -3.142862 7 Li s - 73 -2.706764 5 Li s 103 -2.124213 6 Li px - 105 -2.067731 6 Li pz 69 -1.718082 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.620049D-01 - MO Center= -4.1D-01, -9.3D-01, -2.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.529245 6 Li s 131 -3.306796 7 Li s - 73 -2.085353 5 Li s 14 1.131085 1 Li s - 10 -0.983124 1 Li s 53 -0.966661 4 H s - 67 0.844578 5 Li py 125 0.846833 7 Li py - 6 -0.811888 1 Li s 94 -0.782298 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.627939D-01 - MO Center= 7.7D-02, 3.5D-01, 7.8D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.710906 5 Li s 102 -8.225133 6 Li s - 33 4.123656 2 H s 14 -2.520415 1 Li s - 17 2.402656 1 Li pz 10 1.981854 1 Li s - 15 -1.682307 1 Li px 76 1.646543 5 Li pz - 6 1.587586 1 Li s 127 -1.529350 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.640808D-01 - MO Center= -3.3D-01, -1.2D+00, -2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 14.012362 7 Li s 73 -10.697991 5 Li s - 53 7.784690 4 H s 33 -6.748382 2 H s - 15 5.588558 1 Li px 17 -5.469732 1 Li pz - 52 3.084919 4 H s 32 -2.931168 2 H s - 102 -2.682062 6 Li s 95 -2.487578 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715367D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.577486 1 Li s 10 2.428270 1 Li s - 94 -2.414996 6 Li s 102 -2.108311 6 Li s - 98 -2.023949 6 Li s 53 1.414560 4 H s - 6 1.195511 1 Li s 69 -1.126398 5 Li s - 33 1.092891 2 H s 127 -1.040443 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.732998D-01 - MO Center= -6.9D-01, -1.6D+00, -8.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.182579 5 Li py 125 -1.132573 7 Li py - 63 -0.845014 5 Li py 121 0.807954 7 Li py - 71 -0.724067 5 Li py 129 0.689435 7 Li py - 28 0.536084 1 Li dyz 25 -0.525076 1 Li dxy - 124 0.337538 7 Li px 66 -0.332705 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866996D-01 - MO Center= -6.6D-01, -1.6D+00, -5.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.545428 6 Li s 53 -2.755406 4 H s - 33 -2.644447 2 H s 73 -1.975109 5 Li s - 94 -1.932604 6 Li s 131 -1.702052 7 Li s - 115 1.601786 6 Li dyy 117 1.529705 6 Li dzz - 112 1.509021 6 Li dxx 69 1.237212 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890613D-01 - MO Center= 3.4D-02, -1.2D+00, -2.1D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.890312 2 H s 53 -2.552851 4 H s - 13 -0.920123 1 Li pz 11 0.872717 1 Li px - 31 0.705798 2 H s 51 -0.687135 4 H s - 99 0.629078 6 Li px 101 -0.601882 6 Li pz - 141 -0.600674 7 Li dxx 66 -0.586293 5 Li px - - Vector 89 Occ=0.000000D+00 E= 3.932199D-01 - MO Center= 6.5D-01, -7.2D-01, 6.3D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.441869 6 Li py 92 -1.108830 6 Li py - 102 -1.086512 6 Li s 100 -1.023042 6 Li py - 131 0.565527 7 Li s 104 0.559976 6 Li py - 95 -0.500524 6 Li px 73 0.475803 5 Li s - 97 -0.450052 6 Li pz 8 -0.435970 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126348D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.665821 1 Li py 12 -1.226301 1 Li py - 4 -1.181282 1 Li py 16 0.778447 1 Li py - 7 -0.432703 1 Li px 9 -0.395245 1 Li pz - 75 -0.388835 5 Li py 133 -0.387023 7 Li py - 53 0.371257 4 H s 11 0.364539 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.151492D-01 - MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.897068 2 H s 53 5.632080 4 H s - 98 -3.406500 6 Li s 95 2.740711 6 Li px - 97 2.572438 6 Li pz 124 -2.194902 7 Li px - 68 -2.157631 5 Li pz 141 -2.124446 7 Li dxx - 88 -2.113458 5 Li dzz 14 2.028563 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255736D-01 - MO Center= -1.6D-01, -1.2D+00, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.485292 4 H s 33 5.113933 2 H s - 97 -3.116472 6 Li pz 95 2.993074 6 Li px - 52 -2.807264 4 H s 32 2.685433 2 H s - 69 2.275344 5 Li s 131 2.244568 7 Li s - 127 -2.200585 7 Li s 73 -2.187034 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.435912D-01 - MO Center= -5.7D-01, -1.1D+00, -6.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.757541 2 H s 53 5.543150 4 H s - 26 -5.176187 1 Li dxz 98 -3.994020 6 Li s - 68 -2.988340 5 Li pz 124 -2.922153 7 Li px - 88 -2.510740 5 Li dzz 102 2.455227 6 Li s - 141 -2.450990 7 Li dxx 83 -2.399456 5 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.592699D-01 - MO Center= 7.6D-01, 3.9D+00, 7.9D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.246884 1 Li px 9 -1.240321 1 Li pz - 52 -1.238097 4 H s 32 1.144893 2 H s - 53 -0.856076 4 H s 13 0.778697 1 Li pz - 11 -0.761651 1 Li px 131 -0.711809 7 Li s - 73 0.663534 5 Li s 69 0.580595 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.698245D-01 - MO Center= -8.3D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.088125 5 Li s 131 -7.001119 7 Li s - 53 5.206940 4 H s 69 -5.219832 5 Li s - 52 5.155028 4 H s 127 5.132680 7 Li s - 33 -5.082864 2 H s 32 -5.040858 2 H s - 9 4.156574 1 Li pz 7 -3.971859 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.870917D-01 - MO Center= -3.9D-01, -5.4D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.355903 1 Li dxx 29 3.318129 1 Li dzz - 95 2.502728 6 Li px 7 2.399569 1 Li px - 97 2.273489 6 Li pz 9 2.117627 1 Li pz - 6 -1.986680 1 Li s 112 -1.961790 6 Li dxx - 117 -1.866776 6 Li dzz 102 1.839931 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.076375D-01 - MO Center= 5.8D-01, 2.5D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.422833 6 Li s 33 -4.800365 2 H s - 53 -4.650665 4 H s 94 2.312487 6 Li s - 99 -1.767131 6 Li px 101 -1.730450 6 Li pz - 10 -1.715564 1 Li s 124 1.517582 7 Li px - 68 1.493418 5 Li pz 141 1.389802 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.758 0.898 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.965 0.759 0.897 0.990 0.960 0.943 0.891 0.857 0.805 0.762 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.698 0.704 0.637 0.711 0.685 0.972 0.610 0.683 0.745 0.626 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.863 0.692 0.937 0.647 0.866 0.845 0.793 0.891 0.852 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 50 - overlap 0.893 0.946 0.904 0.904 0.892 0.782 0.718 0.823 0.963 0.670 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.703 0.935 0.950 0.905 0.943 0.948 0.951 0.737 0.973 0.710 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.972 0.963 0.958 0.972 0.960 0.985 0.994 0.995 0.950 0.947 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.836 0.827 0.995 0.991 0.952 0.928 0.949 0.952 0.912 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.775 0.910 0.922 0.908 0.773 0.895 0.987 0.739 0.866 0.883 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.972 0.996 0.996 0.992 0.994 0.997 0.956 0.953 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.945 0.946 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.879 0.889 0.906 0.655 0.875 0.910 0.817 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.773 0.763 0.854 0.966 0.993 0.773 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.924 0.983 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60864355 y = -2.01608787 z = -0.61330490 - - moments of inertia (a.u.) - ------------------ - 624.762969452319 -88.120745783059 217.065299685364 - -88.120745783059 722.491837647307 -87.546768719490 - 217.065299685364 -87.546768719490 614.491019510129 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.227699 4.873611 1.825685 -6.471597 - 1 0 1 0 -2.111865 11.265133 7.270811 -20.647809 - 1 0 0 1 0.245407 4.909037 1.852478 -6.516108 - - 2 2 0 0 3.761638 -94.275414 -68.192409 166.229461 - 2 1 1 0 0.535291 -41.793524 -29.562089 71.890904 - 2 1 0 1 -18.002609 36.234005 34.552528 -88.789141 - 2 0 2 0 -11.161839 -144.324366 -122.339221 255.501748 - 2 0 1 1 0.335505 -42.049529 -29.897375 72.282410 - 2 0 0 2 4.416611 -96.572717 -69.940775 170.930103 - - Line search: - step= 1.00 grad=-4.7D-06 hess= 2.4D-06 energy= -29.708992 mode=accept - new step= 1.00 predicted energy= -29.708992 - - -------- - Step 64 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12030769 -1.85344157 -1.12128444 - 2 h 1.0000 -1.16376755 -1.24633850 1.05108186 - 3 h 1.0000 0.63407757 4.44324491 0.65948809 - 4 h 1.0000 1.05677085 -1.25548644 -1.18381175 - 5 li 3.0000 1.60524370 -1.61496097 -3.12171691 - 6 li 3.0000 0.86844275 -0.72365314 0.85029889 - 7 li 3.0000 -3.07806298 -1.62621567 1.65413469 - 8 h 1.0000 1.22234985 4.58704348 1.24076902 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5555781852 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4715971108 -20.6478086864 -6.5161078723 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708992370195 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.117075 -3.502497 -2.118920 -0.000009 0.000013 0.000001 - 2 h -2.199202 -2.355238 1.986257 0.000027 0.000067 -0.000097 - 3 h 1.198233 8.396515 1.246252 -0.000208 -0.000103 -0.000209 - 4 h 1.997007 -2.372525 -2.237080 0.000054 -0.000068 -0.000022 - 5 li 3.033471 -3.051834 -5.899190 -0.000031 0.000021 -0.000026 - 6 li 1.641119 -1.367506 1.606832 -0.000061 -0.000024 0.000112 - 7 li -5.816696 -3.073102 3.125861 0.000020 -0.000024 0.000030 - 8 h 2.309906 8.668255 2.344713 0.000208 0.000119 0.000210 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.24 | - ---------------------------------------- - | WALL | 0.01 | 4.25 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 64 -29.70899237 -2.3D-06 0.00021 0.00010 0.01659 0.04449 3635.3 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3562.8 - Time prior to 1st pass: 3562.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089927621 -4.53D+01 8.41D-06 1.17D-07 3566.4 - 4.72D-06 1.18D-07 - d= 0,ls=0.0,diis 2 -29.7089928211 -5.91D-08 1.24D-05 2.16D-08 3569.8 - 2.49D-06 1.71D-08 - d= 0,ls=0.0,diis 3 -29.7089926717 1.49D-07 1.43D-05 6.09D-08 3573.3 - 1.27D-06 2.22D-08 - d= 0,ls=0.0,diis 4 -29.7089927863 -1.15D-07 5.64D-06 2.22D-08 3576.7 - 5.60D-07 7.08D-09 - - - Total DFT energy = -29.708992786269 - One electron energy = -69.918416666811 - Coulomb energy = 30.483381641737 - Exchange-Corr. energy = -5.829918777150 - Nuclear repulsion energy = 15.555961015955 - - Numeric. integr. density = 14.999999835244 - - Total iterative time = 13.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781925D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587473 7 Li s 119 0.434850 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781304D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434923 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772230D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434262 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751891D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429684 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417913D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246402 3 H s 148 0.247025 8 H s - 102 0.212767 6 Li s 42 0.198068 3 H s - 40 0.182333 3 H s 147 0.181816 8 H s - 149 0.180606 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918444D-01 - MO Center= -1.4D-01, -1.3D+00, -1.0D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.315529 2 H s 52 0.309317 4 H s - 94 0.234608 6 Li s 6 0.189101 1 Li s - 31 0.168131 2 H s 51 0.164086 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651562D-01 - MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.331727 4 H s 32 0.324440 2 H s - 51 -0.187707 4 H s 31 0.184283 2 H s - 73 0.157599 5 Li s 131 -0.155916 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612217D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283128 6 Li s 10 0.258999 1 Li s - 65 0.229900 5 Li s 123 0.230562 7 Li s - 6 0.227330 1 Li s 127 0.218716 7 Li s - 69 0.214814 5 Li s 98 -0.162944 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471214D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.324387 7 Li s 65 0.311658 5 Li s - 131 -0.299944 7 Li s 73 0.293614 5 Li s - 127 -0.227506 7 Li s 69 0.210809 5 Li s - 124 0.173297 7 Li px 68 -0.168435 5 Li pz - 33 0.159801 2 H s 13 -0.150886 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.322399D-01 - MO Center= 2.2D-01, -1.2D+00, 1.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195287 1 Li s 102 -0.542225 6 Li s - 98 -0.532976 6 Li s 73 -0.421942 5 Li s - 131 -0.414175 7 Li s 69 -0.388029 5 Li s - 10 0.384136 1 Li s 127 -0.379726 7 Li s - 6 0.264860 1 Li s 94 -0.242987 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208970D-01 - MO Center= -3.1D-01, -1.8D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.553399 6 Li s 102 0.309656 6 Li s - 33 -0.289785 2 H s 53 -0.273323 4 H s - 100 -0.257772 6 Li py 73 -0.230663 5 Li s - 131 -0.226533 7 Li s 14 0.169935 1 Li s - 43 -0.169700 3 H s 8 -0.167983 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169958D-01 - MO Center= 4.0D-01, -7.0D-01, 3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.376013 6 Li s 73 -0.556534 5 Li s - 131 -0.490133 7 Li s 98 0.405689 6 Li s - 94 0.307299 6 Li s 10 0.258555 1 Li s - 33 -0.248764 2 H s 53 -0.226625 4 H s - 101 0.213621 6 Li pz 99 0.198498 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139251D-01 - MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.625699 7 Li s 73 1.610173 5 Li s - 17 0.702234 1 Li pz 15 -0.693333 1 Li px - 53 -0.407012 4 H s 33 0.382796 2 H s - 130 -0.337455 7 Li pz 70 0.333320 5 Li px - 99 0.324496 6 Li px 101 -0.317511 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.836971D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396771 7 Li py 71 0.394655 5 Li py - 131 -0.283521 7 Li s 73 0.261941 5 Li s - 67 0.196029 5 Li py 125 -0.195578 7 Li py - 133 -0.194109 7 Li py 75 0.189691 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.561668D-02 - MO Center= 2.5D-01, -4.4D-01, 2.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.025950 2 H s 53 1.005319 4 H s - 14 -0.924989 1 Li s 10 0.744369 1 Li s - 43 -0.681703 3 H s 100 0.603300 6 Li py - 150 0.602749 8 H s 98 -0.586520 6 Li s - 99 0.516537 6 Li px 101 0.509959 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.360251D-02 - MO Center= 6.7D-01, -7.5D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.577730 1 Li s 98 1.226712 6 Li s - 73 -0.959274 5 Li s 131 -0.928880 7 Li s - 100 -0.919609 6 Li py 102 -0.870917 6 Li s - 104 -0.661935 6 Li py 16 0.555544 1 Li py - 10 -0.496002 1 Li s 12 0.464555 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877003D-02 - MO Center= 6.9D-01, -7.5D-01, 7.5D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.509565 5 Li s 131 -2.232222 7 Li s - 53 1.739262 4 H s 33 -1.728598 2 H s - 15 -1.061692 1 Li px 17 0.965110 1 Li pz - 101 0.751896 6 Li pz 105 0.738249 6 Li pz - 103 -0.731099 6 Li px 99 -0.698693 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.843257D-02 - MO Center= -4.4D-01, -6.6D-01, -5.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.196781 1 Li s 102 -2.605492 6 Li s - 131 -1.915343 7 Li s 73 -1.832685 5 Li s - 17 1.138613 1 Li pz 15 1.110737 1 Li px - 10 -0.980554 1 Li s 43 0.711748 3 H s - 150 -0.664051 8 H s 69 -0.550805 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.191529D-02 - MO Center= 1.4D-01, 3.2D-02, 1.3D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.351221 6 Li s 73 -1.716903 5 Li s - 131 -1.689094 7 Li s 98 -1.231869 6 Li s - 132 -0.527831 7 Li px 76 -0.524079 5 Li pz - 14 0.467173 1 Li s 33 0.439182 2 H s - 53 0.413949 4 H s 150 0.407148 8 H s - - Vector 20 Occ=0.000000D+00 E=-7.093558D-02 - MO Center= -1.4D+00, -1.6D+00, -1.1D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.923760 6 Li s 131 -2.084180 7 Li s - 73 -1.767270 5 Li s 10 -1.066513 1 Li s - 98 0.986838 6 Li s 150 -0.939105 8 H s - 127 0.921542 7 Li s 43 0.878883 3 H s - 69 0.859829 5 Li s 103 -0.804744 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.920751D-02 - MO Center= 1.5D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.713014 1 Li s 73 -2.408738 5 Li s - 131 -2.249889 7 Li s 98 -0.946805 6 Li s - 15 0.870413 1 Li px 17 0.800339 1 Li pz - 102 0.606334 6 Li s 12 0.595834 1 Li py - 133 -0.578631 7 Li py 75 -0.574516 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671295D-02 - MO Center= -2.2D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.572642 5 Li s 131 -6.540690 7 Li s - 17 2.021441 1 Li pz 15 -1.989663 1 Li px - 134 1.024051 7 Li pz 74 -1.017447 5 Li px - 69 -0.973041 5 Li s 127 0.944598 7 Li s - 76 0.501226 5 Li pz 132 -0.476738 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.392395D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.225355 1 Li py 98 -1.194752 6 Li s - 14 -0.962626 1 Li s 75 -0.895627 5 Li py - 133 -0.883308 7 Li py 33 0.786431 2 H s - 53 0.782579 4 H s 102 0.783260 6 Li s - 17 -0.776415 1 Li pz 15 -0.745048 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178658D-02 - MO Center= -7.1D-01, -1.5D+00, -2.9D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.628399 5 Li s 131 -5.469609 7 Li s - 15 -1.656638 1 Li px 17 1.534791 1 Li pz - 105 1.541752 6 Li pz 103 -1.510290 6 Li px - 76 1.233515 5 Li pz 132 -1.137712 7 Li px - 13 -1.076214 1 Li pz 11 1.018229 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.077906D-02 - MO Center= -1.9D+00, -2.0D+00, -2.4D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.452739 1 Li s 10 2.055415 1 Li s - 17 1.279138 1 Li pz 102 -1.150203 6 Li s - 15 1.098918 1 Li px 131 -1.072421 7 Li s - 69 -0.924822 5 Li s 132 -0.863250 7 Li px - 127 -0.833079 7 Li s 98 0.706933 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.537978D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.626675 5 Li s 131 -1.609498 7 Li s - 133 -1.032473 7 Li py 75 1.008862 5 Li py - 15 -0.858031 1 Li px 17 0.856627 1 Li pz - 74 -0.657790 5 Li px 134 0.650850 7 Li pz - 71 -0.270842 5 Li py 129 0.271202 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194498D-02 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.615048 7 Li s 73 13.260417 5 Li s - 103 -3.672414 6 Li px 105 3.688631 6 Li pz - 132 -3.624762 7 Li px 76 3.603936 5 Li pz - 69 2.428181 5 Li s 127 -2.431975 7 Li s - 134 1.841070 7 Li pz 13 1.714665 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.145073D-02 - MO Center= 1.7D+00, 3.8D-01, 1.8D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.142409 5 Li s 102 -3.088344 6 Li s - 131 2.318591 7 Li s 14 -2.140698 1 Li s - 150 -1.651286 8 H s 105 1.375535 6 Li pz - 43 1.337105 3 H s 104 -1.243645 6 Li py - 103 1.179975 6 Li px 98 -1.153169 6 Li s - - Vector 29 Occ=0.000000D+00 E=-4.643353D-02 - MO Center= -1.8D+00, 1.6D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.418822 1 Li s 102 -34.504626 6 Li s - 15 5.944472 1 Li px 17 5.738059 1 Li pz - 103 5.354748 6 Li px 105 5.191007 6 Li pz - 16 4.228759 1 Li py 73 -3.672076 5 Li s - 131 -3.087398 7 Li s 10 2.231745 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.305286D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.558035 1 Li s 131 -12.869228 7 Li s - 73 -12.261191 5 Li s 102 -11.541322 6 Li s - 134 3.838329 7 Li pz 74 3.723921 5 Li px - 10 2.515338 1 Li s 103 1.840801 6 Li px - 105 1.839241 6 Li pz 17 1.414498 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.033156D-02 - MO Center= 7.4D-01, -6.2D-01, 7.3D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.588140 1 Li s 102 -25.705972 6 Li s - 98 -5.905888 6 Li s 15 4.755926 1 Li px - 17 4.491415 1 Li pz 103 3.979708 6 Li px - 105 3.904139 6 Li pz 104 3.596764 6 Li py - 10 3.137153 1 Li s 53 2.517876 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.984266D-02 - MO Center= 2.8D-01, -1.2D+00, 3.4D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.198827 6 Li s 131 -14.528033 7 Li s - 73 -13.518607 5 Li s 14 12.425039 1 Li s - 132 -4.137435 7 Li px 76 -4.005794 5 Li pz - 10 1.716425 1 Li s 134 1.398356 7 Li pz - 98 1.361936 6 Li s 103 -1.353432 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.576943D-02 - MO Center= -7.0D-01, -1.7D+00, -7.7D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.474281 1 Li s 102 -5.648773 6 Li s - 16 -3.404162 1 Li py 75 2.440900 5 Li py - 133 2.444024 7 Li py 17 2.250988 1 Li pz - 15 1.738801 1 Li px 131 -1.464855 7 Li s - 98 -1.115826 6 Li s 12 1.094656 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.506656D-02 - MO Center= -4.9D-01, -1.5D+00, -5.2D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.398138 5 Li s 131 -71.980319 7 Li s - 17 33.330629 1 Li pz 15 -32.820158 1 Li px - 74 -11.359136 5 Li px 134 11.287754 7 Li pz - 76 8.184757 5 Li pz 132 -7.760777 7 Li px - 105 3.967182 6 Li pz 103 -3.919791 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.436779D-02 - MO Center= -2.7D-01, -1.5D+00, -2.7D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.304845 5 Li s 131 -38.000536 7 Li s - 17 16.931052 1 Li pz 15 -16.650428 1 Li px - 134 6.714217 7 Li pz 74 -6.623879 5 Li px - 76 5.445989 5 Li pz 132 -5.321571 7 Li px - 33 -2.350000 2 H s 13 2.228181 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.216468D-02 - MO Center= -8.8D-01, -1.7D+00, -8.0D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.185785 1 Li s 131 -29.844386 7 Li s - 73 -28.087774 5 Li s 102 21.349127 6 Li s - 134 6.696776 7 Li pz 74 6.218998 5 Li px - 76 -6.110572 5 Li pz 132 -6.112080 7 Li px - 103 -3.329463 6 Li px 105 -3.343450 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959046D-02 - MO Center= -3.0D-01, -1.4D+00, -3.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 62.490753 5 Li s 131 -61.248300 7 Li s - 17 34.652543 1 Li pz 15 -33.788122 1 Li px - 74 -13.611463 5 Li px 134 13.522834 7 Li pz - 76 4.277120 5 Li pz 103 4.201465 6 Li px - 105 -3.889771 6 Li pz 132 -3.902305 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.837633D-02 - MO Center= 1.9D+00, -3.5D-01, 1.9D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.555493 6 Li s 14 -13.960303 1 Li s - 98 -6.703956 6 Li s 33 5.750712 2 H s - 53 5.747249 4 H s 131 -5.757050 7 Li s - 105 -4.713302 6 Li pz 103 -4.561069 6 Li px - 104 -2.992856 6 Li py 15 -2.741609 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.672696D-02 - MO Center= -3.0D-02, -1.5D+00, -3.4D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.024511 1 Li s 102 -11.349202 6 Li s - 73 -10.476529 5 Li s 131 -8.402948 7 Li s - 10 -7.188842 1 Li s 15 4.054153 1 Li px - 17 2.812202 1 Li pz 98 2.638650 6 Li s - 105 2.409359 6 Li pz 74 2.377346 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.624928D-02 - MO Center= -6.4D-01, -1.6D+00, -8.0D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.245486 5 Li s 127 -7.129082 7 Li s - 13 4.758551 1 Li pz 11 -4.715879 1 Li px - 70 -3.073034 5 Li px 130 3.076695 7 Li pz - 72 2.632047 5 Li pz 17 2.588983 1 Li pz - 128 -2.547772 7 Li px 15 -2.494255 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.883802D-03 - MO Center= -2.7D-03, -7.4D-01, -1.6D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.748990 1 Li s 73 -10.504111 5 Li s - 131 -9.772482 7 Li s 102 9.062984 6 Li s - 98 4.573123 6 Li s 10 -3.340005 1 Li s - 33 -2.532767 2 H s 76 -2.495856 5 Li pz - 53 -2.474554 4 H s 132 -2.402582 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.931347D-03 - MO Center= -1.1D-01, -8.7D-01, -6.5D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.335466 6 Li s 14 -2.003920 1 Li s - 73 -1.005183 5 Li s 100 -0.992397 6 Li py - 131 -0.991261 7 Li s 103 -0.837945 6 Li px - 105 -0.820560 6 Li pz 96 0.783141 6 Li py - 98 0.765681 6 Li s 150 -0.755668 8 H s - - Vector 43 Occ=0.000000D+00 E= 8.867736D-03 - MO Center= -6.9D-01, -1.4D+00, -6.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.882800 6 Li s 14 -8.935640 1 Li s - 98 -7.680938 6 Li s 33 3.104272 2 H s - 53 3.064000 4 H s 131 -2.666834 7 Li s - 73 -2.574746 5 Li s 105 -2.392193 6 Li pz - 103 -2.366846 6 Li px 72 1.670796 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.434139D-02 - MO Center= 1.9D-01, -6.5D-02, 1.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.976753 1 Li s 102 -28.838081 6 Li s - 17 6.629732 1 Li pz 131 -6.464298 7 Li s - 103 5.448148 6 Li px 105 4.683171 6 Li pz - 15 3.509685 1 Li px 16 2.671005 1 Li py - 10 -2.337871 1 Li s 69 2.135070 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.506588D-02 - MO Center= -8.8D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -20.995676 7 Li s 73 20.791384 5 Li s - 15 -14.726943 1 Li px 17 14.084215 1 Li pz - 134 4.893395 7 Li pz 74 -4.829675 5 Li px - 105 -3.934246 6 Li pz 102 3.477187 6 Li s - 14 -3.088195 1 Li s 13 -2.676019 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.620610D-02 - MO Center= 4.9D-01, -3.9D-01, -1.0D+00, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.115874 1 Li s 102 11.495630 6 Li s - 131 -11.484767 7 Li s 73 -11.099689 5 Li s - 10 -4.226364 1 Li s 98 4.241457 6 Li s - 132 -2.624554 7 Li px 76 -2.290333 5 Li pz - 99 -2.033583 6 Li px 101 -2.016724 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.622400D-02 - MO Center= -1.2D+00, -5.6D-01, 3.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 10.956934 5 Li s 102 -10.652607 6 Li s - 14 -8.618526 1 Li s 131 7.428147 7 Li s - 98 -3.540817 6 Li s 10 3.398552 1 Li s - 76 2.212886 5 Li pz 103 1.831393 6 Li px - 101 1.758624 6 Li pz 132 1.730692 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.581292D-02 - MO Center= -4.7D-01, -1.3D+00, -5.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.824945 6 Li s 14 -15.434736 1 Li s - 131 -8.049965 7 Li s 73 -8.000081 5 Li s - 98 -7.611888 6 Li s 10 6.911264 1 Li s - 103 -4.440749 6 Li px 105 -4.329552 6 Li pz - 15 -3.293114 1 Li px 17 -3.243587 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.769879D-02 - MO Center= -7.3D-03, -1.3D+00, 1.1D-03, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.853682 6 Li s 131 -8.762255 7 Li s - 14 -2.960827 1 Li s 73 -2.599635 5 Li s - 15 -2.575089 1 Li px 105 -2.354109 6 Li pz - 104 -1.888061 6 Li py 132 -1.673431 7 Li px - 99 -1.649223 6 Li px 103 -1.645442 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.808299D-02 - MO Center= -5.5D-01, -1.5D+00, -5.7D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.655514 5 Li s 131 -11.242303 7 Li s - 17 7.030443 1 Li pz 15 -6.606674 1 Li px - 74 -3.382153 5 Li px 134 3.250791 7 Li pz - 102 -3.020756 6 Li s 11 2.335962 1 Li px - 127 2.287642 7 Li s 13 -2.158824 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.827119D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.011354 5 Li s 131 -37.476289 7 Li s - 17 15.736291 1 Li pz 15 -15.516256 1 Li px - 69 -9.787206 5 Li s 127 9.697023 7 Li s - 74 -6.058467 5 Li px 134 6.085388 7 Li pz - 13 -5.114434 1 Li pz 76 5.121316 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.317228D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.984752 1 Li s 73 -16.539746 5 Li s - 131 -16.372658 7 Li s 10 -5.686281 1 Li s - 98 -4.043373 6 Li s 134 3.804164 7 Li pz - 74 3.783386 5 Li px 127 3.778711 7 Li s - 69 3.707469 5 Li s 76 -2.814044 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.408413D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.875731 1 Li s 73 -3.499518 5 Li s - 131 -2.876785 7 Li s 12 -2.405557 1 Li py - 16 2.157054 1 Li py 102 1.503709 6 Li s - 8 1.322247 1 Li py 98 -1.121866 6 Li s - 74 1.021109 5 Li px 13 0.924856 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.518495D-02 - MO Center= -2.4D-01, -1.6D+00, -3.1D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.281923 5 Li s 131 -17.222971 7 Li s - 53 -9.698616 4 H s 33 9.442738 2 H s - 17 9.216733 1 Li pz 15 -9.018618 1 Li px - 134 2.707368 7 Li pz 74 -2.675135 5 Li px - 69 2.060746 5 Li s 13 -1.972650 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.831018D-02 - MO Center= -3.5D-01, -1.2D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.329916 5 Li s 33 2.999166 2 H s - 131 -1.693020 7 Li s 98 -1.437092 6 Li s - 15 -1.380407 1 Li px 17 1.385119 1 Li pz - 14 -1.338831 1 Li s 127 -0.985217 7 Li s - 10 0.900814 1 Li s 69 -0.751190 5 Li s - - Vector 56 Occ=0.000000D+00 E= 6.399653D-02 - MO Center= 1.6D-01, -6.6D-01, 2.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.581633 2 H s 53 9.542885 4 H s - 98 -9.187502 6 Li s 14 -7.121552 1 Li s - 10 6.877531 1 Li s 131 5.398847 7 Li s - 127 -5.095442 7 Li s 73 4.748241 5 Li s - 69 -4.602779 5 Li s 102 -2.589963 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.406456D-02 - MO Center= -3.6D-01, 4.4D-01, -1.6D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.374503 1 Li s 33 -3.797533 2 H s - 53 -3.517334 4 H s 14 -2.798992 1 Li s - 13 2.357987 1 Li pz 150 2.285833 8 H s - 43 -2.213025 3 H s 131 2.215418 7 Li s - 98 -1.675448 6 Li s 42 1.540716 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.489541D-02 - MO Center= -7.1D-01, -1.7D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.205675 5 Li s 73 -7.111176 5 Li s - 127 -6.874800 7 Li s 131 6.380245 7 Li s - 11 -5.142138 1 Li px 13 4.766215 1 Li pz - 15 2.874574 1 Li px 70 -2.778962 5 Li px - 17 -2.736560 1 Li pz 130 2.605554 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.907968D-02 - MO Center= 2.0D-01, 6.2D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.709085 6 Li s 53 8.289689 4 H s - 33 7.925711 2 H s 98 -3.925736 6 Li s - 131 -3.272908 7 Li s 73 -3.247753 5 Li s - 10 -2.675347 1 Li s 43 -2.525508 3 H s - 69 -2.535529 5 Li s 127 -2.517231 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.014987D-02 - MO Center= -2.6D-01, -1.3D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.281643 2 H s 53 -10.834456 4 H s - 69 9.268466 5 Li s 127 -9.299573 7 Li s - 13 4.588171 1 Li pz 11 -4.441723 1 Li px - 97 -2.474352 6 Li pz 95 2.460183 6 Li px - 130 2.238468 7 Li pz 70 -2.179749 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.903837D-02 - MO Center= -7.0D-01, -1.5D+00, -5.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.699315 7 Li dyz 84 0.669966 5 Li dxy - 25 -0.501512 1 Li dxy 28 0.465368 1 Li dyz - 113 0.367716 6 Li dxy 102 0.359793 6 Li s - 67 0.329844 5 Li py 116 -0.310380 6 Li dyz - 125 -0.311295 7 Li py 144 -0.277601 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 1.005081D-01 - MO Center= 8.4D-02, -2.3D-01, -6.6D-03, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.588500 6 Li s 150 -2.036662 8 H s - 43 1.624373 3 H s 73 -1.538371 5 Li s - 131 -1.297057 7 Li s 10 -1.250698 1 Li s - 98 1.195837 6 Li s 149 1.178421 8 H s - 42 -0.965399 3 H s 69 0.886990 5 Li s - - Vector 63 Occ=0.000000D+00 E= 1.250849D-01 - MO Center= -3.5D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.001570 4 H s 33 5.659552 2 H s - 10 -2.508392 1 Li s 94 -2.429102 6 Li s - 102 -2.313441 6 Li s 98 -2.068249 6 Li s - 97 1.661724 6 Li pz 68 -1.622463 5 Li pz - 95 1.595504 6 Li px 124 -1.524517 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290572D-01 - MO Center= -3.9D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.737248 2 H s 53 -6.255189 4 H s - 95 1.490332 6 Li px 13 -1.413381 1 Li pz - 97 -1.404958 6 Li pz 123 -1.309584 7 Li s - 11 1.296026 1 Li px 124 -1.246075 7 Li px - 65 1.211130 5 Li s 68 1.151599 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421624D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.725700 1 Li s 53 3.096391 4 H s - 33 2.893643 2 H s 10 -2.027079 1 Li s - 102 -1.720442 6 Li s 98 -1.007628 6 Li s - 131 -0.948266 7 Li s 73 -0.857428 5 Li s - 13 -0.720882 1 Li pz 11 -0.710228 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.526430D-01 - MO Center= -6.5D-01, -1.6D+00, -7.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.507535 6 Li s 73 -1.241495 5 Li s - 131 -1.225589 7 Li s 14 -0.900186 1 Li s - 84 -0.865145 5 Li dxy 145 -0.847017 7 Li dyz - 103 -0.549074 6 Li px 105 -0.539025 6 Li pz - 98 0.432613 6 Li s 86 -0.385202 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774364D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.844622 6 Li s 73 -0.979649 5 Li s - 87 -0.948897 5 Li dyz 131 -0.934312 7 Li s - 142 -0.915495 7 Li dxy 14 -0.800704 1 Li s - 145 0.728447 7 Li dyz 84 0.705329 5 Li dxy - 116 -0.455951 6 Li dyz 113 -0.435473 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.871726D-01 - MO Center= 1.8D-01, -1.1D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.033117 6 Li dyz 113 1.025085 6 Li dxy - 142 0.687943 7 Li dxy 87 -0.654773 5 Li dyz - 85 0.309176 5 Li dxz 144 0.304519 7 Li dyy - 143 -0.299313 7 Li dxz 86 -0.297127 5 Li dyy - 117 0.294208 6 Li dzz 112 -0.284104 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001799D-01 - MO Center= -2.5D-01, -1.3D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.276129 7 Li s 69 2.211775 5 Li s - 33 -1.873750 2 H s 53 -1.823600 4 H s - 94 1.563210 6 Li s 14 -1.159401 1 Li s - 143 -1.087626 7 Li dxz 85 -1.045438 5 Li dxz - 10 -0.981890 1 Li s 95 -0.959061 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.139096D-01 - MO Center= -2.8D-01, -1.4D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.694382 2 H s 53 12.282407 4 H s - 98 -11.042357 6 Li s 14 -4.974316 1 Li s - 94 -3.870370 6 Li s 6 -3.023234 1 Li s - 102 2.954732 6 Li s 123 -2.633734 7 Li s - 65 -2.538787 5 Li s 69 -2.453933 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.238388D-01 - MO Center= 3.7D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.207114 1 Li s 98 -4.687564 6 Li s - 131 -2.683372 7 Li s 73 -2.134741 5 Li s - 33 1.870634 2 H s 32 1.612981 2 H s - 53 1.596396 4 H s 69 1.359376 5 Li s - 52 1.350958 4 H s 127 1.189131 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308992D-01 - MO Center= -6.0D-01, -1.6D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.435831 5 Li s 131 -9.070955 7 Li s - 17 5.629524 1 Li pz 15 -5.601448 1 Li px - 74 -1.842381 5 Li px 134 1.806787 7 Li pz - 127 -1.449224 7 Li s 69 1.386489 5 Li s - 52 -1.319275 4 H s 32 1.151735 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413561D-01 - MO Center= -5.9D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.290188 4 H s 33 5.091671 2 H s - 69 2.409108 5 Li s 127 -2.404460 7 Li s - 32 1.525018 2 H s 52 -1.479842 4 H s - 97 -1.194977 6 Li pz 95 1.133670 6 Li px - 128 -1.121222 7 Li px 68 1.112266 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.657679D-01 - MO Center= -1.3D-01, -1.3D+00, -1.6D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.426959 6 Li s 14 -1.321560 1 Li s - 113 -1.143906 6 Li dxy 116 -1.088179 6 Li dyz - 25 -1.019194 1 Li dxy 28 -1.000235 1 Li dyz - 27 -0.807891 1 Li dyy 26 0.803859 1 Li dxz - 53 -0.756981 4 H s 115 -0.711600 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.760699D-01 - MO Center= -9.2D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.147412 2 H s 53 -2.128805 4 H s - 52 -1.407544 4 H s 32 1.284769 2 H s - 28 1.235939 1 Li dyz 25 -1.174367 1 Li dxy - 145 1.017352 7 Li dyz 84 -0.999345 5 Li dxy - 87 0.866378 5 Li dyz 142 -0.838967 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787912D-01 - MO Center= -7.0D-01, -1.5D+00, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.253823 2 H s 53 -8.063583 4 H s - 32 5.189835 2 H s 52 -4.970365 4 H s - 97 -2.937837 6 Li pz 95 2.836953 6 Li px - 131 -2.482083 7 Li s 124 -2.420808 7 Li px - 68 2.343652 5 Li pz 73 2.351781 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.882147D-01 - MO Center= -3.6D-01, -1.4D+00, -4.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.882848 4 H s 33 5.779803 2 H s - 32 4.893129 2 H s 52 4.896315 4 H s - 10 -4.641694 1 Li s 94 -4.463933 6 Li s - 123 -2.992190 7 Li s 65 -2.900224 5 Li s - 68 -2.778260 5 Li pz 124 -2.785947 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.992067D-01 - MO Center= -8.9D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.172796 1 Li s 102 -11.797783 6 Li s - 10 -4.946422 1 Li s 6 -4.580218 1 Li s - 94 4.463183 6 Li s 7 -3.968480 1 Li px - 95 -3.873283 6 Li px 9 -3.753377 1 Li pz - 97 -3.706527 6 Li pz 73 -3.238187 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.156874D-01 - MO Center= -5.1D-01, -1.5D+00, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.294352 4 H s 33 10.080402 2 H s - 69 6.677909 5 Li s 127 -6.578672 7 Li s - 52 -5.344986 4 H s 32 5.175299 2 H s - 65 4.229005 5 Li s 123 -4.160124 7 Li s - 68 3.779037 5 Li pz 97 -3.740890 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.425735D-01 - MO Center= -3.1D-01, -3.0D-01, -3.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.594487 1 Li s 73 -5.260988 5 Li s - 131 -5.169271 7 Li s 65 3.470137 5 Li s - 123 3.430710 7 Li s 33 -3.086296 2 H s - 53 -3.053243 4 H s 69 2.975344 5 Li s - 127 2.963018 7 Li s 10 -2.759549 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.582282D-01 - MO Center= -2.4D-01, 2.7D-02, -2.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.410711 6 Li s 73 -4.520590 5 Li s - 131 -4.159178 7 Li s 33 -2.703364 2 H s - 53 -2.645370 4 H s 10 -2.038546 1 Li s - 6 -1.795683 1 Li s 14 1.794974 1 Li s - 94 -1.776516 6 Li s 69 1.719345 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.653213D-01 - MO Center= -4.1D-02, 1.3D+00, -6.6D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.698987 6 Li s 131 -4.874520 7 Li s - 73 -4.813635 5 Li s 33 3.856634 2 H s - 53 3.795401 4 H s 14 -3.491042 1 Li s - 98 -2.509702 6 Li s 103 -2.238847 6 Li px - 105 -2.202393 6 Li pz 42 1.272822 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746064D-01 - MO Center= -3.5D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.221280 1 Li s 73 -3.405018 5 Li s - 131 -3.358796 7 Li s 94 -2.911833 6 Li s - 98 -1.896958 6 Li s 102 1.615380 6 Li s - 10 1.508423 1 Li s 115 1.342364 6 Li dyy - 66 -1.218624 5 Li px 126 -1.210197 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818398D-01 - MO Center= -2.9D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.284124 5 Li s 131 -12.313143 7 Li s - 33 5.596385 2 H s 53 -5.598585 4 H s - 17 5.305528 1 Li pz 15 -5.248028 1 Li px - 123 2.420587 7 Li s 65 -2.364488 5 Li s - 32 2.207628 2 H s 52 -2.184880 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881868D-01 - MO Center= 2.3D-01, -1.0D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.334368 6 Li s 96 -1.050161 6 Li py - 92 0.908133 6 Li py 131 -0.856248 7 Li s - 100 0.655730 6 Li py 125 -0.589924 7 Li py - 67 -0.526734 5 Li py 121 0.520275 7 Li py - 63 0.490525 5 Li py 95 0.473291 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.900975D-01 - MO Center= -5.8D-01, -1.4D+00, -3.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.915025 6 Li s 14 -2.568693 1 Li s - 94 -1.292525 6 Li s 33 -1.113527 2 H s - 53 -1.102621 4 H s 126 1.084436 7 Li pz - 66 1.030821 5 Li px 17 -0.895208 1 Li pz - 115 0.693285 6 Li dyy 10 0.682054 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.935725D-01 - MO Center= 1.1D-01, -1.1D+00, 3.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.524729 2 H s 53 -2.260965 4 H s - 131 -1.165732 7 Li s 73 1.139206 5 Li s - 13 -0.928941 1 Li pz 11 0.878445 1 Li px - 31 0.725956 2 H s 51 -0.716376 4 H s - 141 -0.698744 7 Li dxx 88 0.689710 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.096475D-01 - MO Center= -1.7D+00, -1.3D+00, 1.3D+00, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.129946 7 Li py 121 -0.953778 7 Li py - 129 -0.823544 7 Li py 53 0.814589 4 H s - 33 0.721037 2 H s 97 0.720942 6 Li pz - 95 0.706174 6 Li px 92 0.685016 6 Li py - 100 0.646320 6 Li py 96 -0.633496 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.099043D-01 - MO Center= 9.3D-01, -1.5D+00, -2.1D+00, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.278217 5 Li py 63 -1.031158 5 Li py - 71 -0.840200 5 Li py 33 0.646831 2 H s - 125 -0.593366 7 Li py 28 0.576294 1 Li dyz - 95 0.523556 6 Li px 68 -0.465354 5 Li pz - 66 -0.422459 5 Li px 121 0.404289 7 Li py - - Vector 90 Occ=0.000000D+00 E= 4.135995D-01 - MO Center= 1.3D-01, -1.2D+00, 1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.424323 2 H s 53 4.209795 4 H s - 26 3.163908 1 Li dxz 95 2.939810 6 Li px - 97 2.784402 6 Li pz 112 -2.554091 6 Li dxx - 7 2.532268 1 Li px 9 2.530573 1 Li pz - 117 -2.481219 6 Li dzz 102 -2.286803 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322274D-01 - MO Center= -1.9D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.782744 4 H s 33 5.517134 2 H s - 97 -3.203438 6 Li pz 95 2.987093 6 Li px - 52 -2.816569 4 H s 32 2.754864 2 H s - 69 2.559611 5 Li s 73 -2.523460 5 Li s - 131 2.515997 7 Li s 127 -2.487467 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.474268D-01 - MO Center= -5.0D-01, -8.1D-01, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.888011 2 H s 53 6.693978 4 H s - 98 -4.301747 6 Li s 26 -4.018989 1 Li dxz - 68 -3.282634 5 Li pz 124 -3.218562 7 Li px - 88 -3.011606 5 Li dzz 141 -2.941723 7 Li dxx - 83 -2.654966 5 Li dxx 146 -2.641077 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530191D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.716129 1 Li py 33 -1.397080 2 H s - 53 -1.274878 4 H s 4 -1.210491 1 Li py - 12 -1.158641 1 Li py 98 0.911084 6 Li s - 16 0.735569 1 Li py 124 0.689489 7 Li px - 68 0.682643 5 Li pz 26 0.591792 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595914D-01 - MO Center= 8.3D-01, 4.1D+00, 8.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.303267 7 Li s 73 1.287264 5 Li s - 7 0.924370 1 Li px 9 -0.917646 1 Li pz - 52 -0.804968 4 H s 32 0.672052 2 H s - 13 0.460841 1 Li pz 11 -0.437204 1 Li px - 126 -0.432458 7 Li pz 49 0.400782 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.734591D-01 - MO Center= -9.1D-01, -1.5D+00, -8.6D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.088889 5 Li s 131 -6.997267 7 Li s - 52 5.326669 4 H s 32 -5.238875 2 H s - 53 5.091489 4 H s 69 -5.082126 5 Li s - 127 4.978626 7 Li s 33 -4.887298 2 H s - 9 4.206574 1 Li pz 7 -3.945811 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.914712D-01 - MO Center= -2.5D-01, -1.0D-01, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.318494 1 Li dxx 29 3.253966 1 Li dzz - 7 2.589726 1 Li px 95 2.585157 6 Li px - 97 2.304609 6 Li pz 102 2.305517 6 Li s - 9 2.237345 1 Li pz 6 -1.931642 1 Li s - 112 -1.904345 6 Li dxx 33 1.834987 2 H s - - Vector 97 Occ=0.000000D+00 E= 5.099678D-01 - MO Center= 4.7D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.609090 6 Li s 33 -5.280086 2 H s - 53 -5.201050 4 H s 94 2.475650 6 Li s - 99 -1.816240 6 Li px 101 -1.778515 6 Li pz - 124 1.728376 7 Li px 68 1.716125 5 Li pz - 141 1.638817 7 Li dxx 88 1.622767 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781634D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586972 7 Li s 119 0.436814 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781011D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586971 5 Li s 61 0.436796 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771942D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434273 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751606D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432846 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417892D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246470 3 H s 148 0.247111 8 H s - 102 0.207482 6 Li s 42 0.197869 3 H s - 40 0.182291 3 H s 147 0.181770 8 H s - 149 0.180193 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899289D-01 - MO Center= -1.1D-01, -1.3D+00, -7.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.353340 2 H s 52 0.343277 4 H s - 31 0.167515 2 H s 51 0.163472 4 H s - 6 0.162420 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628722D-01 - MO Center= -5.9D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.374670 4 H s 32 0.367649 2 H s - 51 -0.187481 4 H s 31 0.183896 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580147D-01 - MO Center= -1.5D+00, -1.8D+00, -4.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.494593 7 Li s 123 0.451743 7 Li s - 69 0.423945 5 Li s 65 0.380827 5 Li s - 102 -0.325480 6 Li s 131 0.247232 7 Li s - 33 -0.231335 2 H s 124 -0.194956 7 Li px - 53 -0.189944 4 H s 68 -0.162774 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549772D-01 - MO Center= -4.1D-01, -1.7D+00, -1.4D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.548752 5 Li s 131 -0.513366 7 Li s - 65 0.448806 5 Li s 69 0.438460 5 Li s - 123 -0.380850 7 Li s 127 -0.364686 7 Li s - 53 -0.245020 4 H s 17 0.241891 1 Li pz - 15 -0.231489 1 Li px 68 -0.222266 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.445232D-01 - MO Center= 1.5D+00, -5.2D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.669416 6 Li s 14 -0.551847 1 Li s - 102 0.340405 6 Li s 94 0.321414 6 Li s - 10 -0.198530 1 Li s 6 -0.196072 1 Li s - 101 0.163830 6 Li pz 99 0.160496 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249700D-01 - MO Center= -2.5D-01, -1.8D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.490169 6 Li s 14 -0.417115 1 Li s - 98 -0.348791 6 Li s 100 0.324813 6 Li py - 33 0.230935 2 H s 53 0.224115 4 H s - 129 0.198600 7 Li py 71 0.192360 5 Li py - 10 -0.150425 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225786D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.002655 1 Li s 10 0.944674 1 Li s - 73 -0.425094 5 Li s 131 -0.400192 7 Li s - 53 -0.230927 4 H s 33 -0.223188 2 H s - 6 0.183865 1 Li s 130 -0.179276 7 Li pz - 70 -0.178275 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081409D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.594735 2 H s 53 -0.587290 4 H s - 101 -0.459630 6 Li pz 99 0.454054 6 Li px - 73 -0.329864 5 Li s 131 0.330882 7 Li s - 70 0.311023 5 Li px 130 -0.309254 7 Li pz - 105 -0.196376 6 Li pz 103 0.192378 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036323D-01 - MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.462697 5 Li py 129 -0.464248 7 Li py - 131 -0.262584 7 Li s 73 0.242150 5 Li s - 67 0.181505 5 Li py 125 -0.180667 7 Li py - 70 -0.153273 5 Li px - - Vector 15 Occ=0.000000D+00 E=-8.950480D-02 - MO Center= 1.4D-01, -7.0D-01, 1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.241009 6 Li s 53 -1.446389 4 H s - 33 -1.433835 2 H s 14 -0.831963 1 Li s - 98 0.775843 6 Li s 100 -0.660593 6 Li py - 43 0.619473 3 H s 150 -0.557136 8 H s - 127 0.540869 7 Li s 69 0.534184 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.537209D-02 - MO Center= 4.8D-01, -8.9D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.556792 1 Li s 102 -1.156534 6 Li s - 100 -0.963734 6 Li py 98 0.947868 6 Li s - 12 0.393672 1 Li py 73 -0.371258 5 Li s - 104 -0.348808 6 Li py 131 -0.334643 7 Li s - 10 -0.313534 1 Li s 128 -0.287669 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.683387D-02 - MO Center= 3.6D-01, -8.9D-01, 4.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.721674 7 Li s 73 -2.088367 5 Li s - 53 1.513933 4 H s 33 -1.361090 2 H s - 17 -1.261365 1 Li pz 15 1.054994 1 Li px - 101 0.883074 6 Li pz 99 -0.766073 6 Li px - 14 -0.736676 1 Li s 134 -0.696720 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.663218D-02 - MO Center= 1.9D-01, 1.3D-01, 1.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.888792 1 Li s 73 -2.931691 5 Li s - 131 -2.230805 7 Li s 43 1.077362 3 H s - 150 -1.041116 8 H s 15 0.918457 1 Li px - 33 -0.704892 2 H s 76 -0.631270 5 Li pz - 98 0.613515 6 Li s 17 0.585880 1 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.117087D-02 - MO Center= 8.7D-02, 4.8D-01, 5.0D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.175676 6 Li s 73 -1.665910 5 Li s - 131 -1.671574 7 Li s 14 0.858075 1 Li s - 12 -0.650037 1 Li py 150 0.632930 8 H s - 98 -0.528357 6 Li s 76 -0.506547 5 Li pz - 132 -0.506291 7 Li px 103 -0.495617 6 Li px - - Vector 20 Occ=0.000000D+00 E=-6.707750D-02 - MO Center= 8.8D-01, -3.6D-01, 8.7D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.295265 6 Li s 131 -1.005591 7 Li s - 73 -0.979646 5 Li s 12 0.928161 1 Li py - 98 -0.760920 6 Li s 150 0.762231 8 H s - 43 -0.583427 3 H s 14 0.535716 1 Li s - 16 0.526311 1 Li py 71 -0.474003 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.047631D-02 - MO Center= 7.9D-02, -1.6D+00, 9.7D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.425128 1 Li s 102 -2.829716 6 Li s - 33 -1.656074 2 H s 53 -1.661543 4 H s - 98 1.618847 6 Li s 43 -1.176695 3 H s - 150 0.921173 8 H s 105 0.706208 6 Li pz - 103 0.684580 6 Li px 15 0.620161 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596010D-02 - MO Center= 2.6D-01, -8.6D-01, 4.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.756914 7 Li s 73 7.610457 5 Li s - 105 1.763985 6 Li pz 103 -1.750220 6 Li px - 132 -1.595639 7 Li px 76 1.582419 5 Li pz - 69 1.519406 5 Li s 127 -1.498353 7 Li s - 17 1.451014 1 Li pz 15 -1.392792 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428409D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.292115 5 Li s 131 1.544865 7 Li s - 14 -1.412843 1 Li s 102 -1.419884 6 Li s - 15 -0.550235 1 Li px 127 -0.475247 7 Li s - 33 0.356132 2 H s 53 0.353918 4 H s - 65 -0.349452 5 Li s 10 0.346052 1 Li s - - Vector 24 Occ=0.000000D+00 E=-4.962524D-02 - MO Center= -1.3D+00, -1.8D+00, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.414675 5 Li s 131 -9.411505 7 Li s - 15 -2.877871 1 Li px 17 2.792521 1 Li pz - 76 2.219533 5 Li pz 132 -2.182254 7 Li px - 127 -1.811404 7 Li s 69 1.736541 5 Li s - 134 1.634151 7 Li pz 74 -1.528818 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.924282D-02 - MO Center= -4.3D-01, -8.8D-01, -6.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.705393 1 Li s 102 -3.596296 6 Li s - 150 1.774122 8 H s 43 -1.685628 3 H s - 10 -1.384062 1 Li s 17 0.946355 1 Li pz - 131 -0.878593 7 Li s 104 0.780579 6 Li py - 15 0.650568 1 Li px 69 0.573541 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.641025D-02 - MO Center= -8.5D-02, -5.4D-01, 1.7D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.893967 1 Li s 131 -8.759658 7 Li s - 102 -5.237742 6 Li s 73 -3.409119 5 Li s - 10 3.077848 1 Li s 17 2.569475 1 Li pz - 134 1.961483 7 Li pz 150 1.928165 8 H s - 43 -1.783214 3 H s 132 -1.538588 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.601069D-02 - MO Center= 6.9D-01, -1.2D+00, 2.4D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.917607 5 Li s 131 -17.878861 7 Li s - 15 -6.652203 1 Li px 17 6.270791 1 Li pz - 74 -3.302131 5 Li px 134 2.837526 7 Li pz - 76 2.817175 5 Li pz 14 -2.708919 1 Li s - 103 -2.524861 6 Li px 105 2.464120 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.311972D-02 - MO Center= -8.6D-01, -1.2D+00, -7.5D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.307250 7 Li s 73 7.077199 5 Li s - 17 2.936669 1 Li pz 15 -2.892361 1 Li px - 134 1.691531 7 Li pz 74 -1.632881 5 Li px - 133 -0.945335 7 Li py 75 0.895993 5 Li py - 132 -0.653797 7 Li px 76 0.631457 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.114245D-02 - MO Center= -2.9D-01, 2.6D-01, -3.1D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.656094 1 Li s 102 -31.410152 6 Li s - 103 5.607172 6 Li px 105 5.503377 6 Li pz - 10 5.121716 1 Li s 15 4.633823 1 Li px - 17 4.536556 1 Li pz 16 3.574169 1 Li py - 73 -3.221411 5 Li s 98 -3.086362 6 Li s - - Vector 30 Occ=0.000000D+00 E=-3.652216D-02 - MO Center= -3.3D-01, -5.5D-01, -3.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.024293 1 Li s 73 -10.115543 5 Li s - 131 -10.052163 7 Li s 10 2.705495 1 Li s - 102 2.161953 6 Li s 76 -2.042373 5 Li pz - 132 -2.014161 7 Li px 43 1.660173 3 H s - 74 1.629315 5 Li px 127 -1.627827 7 Li s - - Vector 31 Occ=0.000000D+00 E=-3.439952D-02 - MO Center= -4.0D-01, -2.4D+00, -4.3D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.782772 1 Li s 102 -25.510775 6 Li s - 98 -5.858903 6 Li s 15 4.135606 1 Li px - 17 3.858356 1 Li pz 104 3.576944 6 Li py - 103 3.479192 6 Li px 105 3.384211 6 Li pz - 10 2.340906 1 Li s 16 2.197238 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.238392D-02 - MO Center= -9.6D-01, -1.8D+00, -9.7D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.234416 6 Li s 73 -12.957776 5 Li s - 131 -12.816421 7 Li s 14 7.009759 1 Li s - 76 -4.509858 5 Li pz 132 -4.473668 7 Li px - 103 -2.669206 6 Li px 105 -2.615518 6 Li pz - 104 -1.721345 6 Li py 98 -1.587711 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.820508D-02 - MO Center= -6.4D-01, -1.3D+00, -7.3D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.242468 1 Li s 102 -7.274353 6 Li s - 16 -3.655953 1 Li py 15 2.746740 1 Li px - 75 2.482091 5 Li py 133 2.417098 7 Li py - 73 -2.184165 5 Li s 17 2.038551 1 Li pz - 105 1.429199 6 Li pz 103 1.370779 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.751188D-02 - MO Center= 8.1D-01, -8.8D-01, 8.2D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.260477 7 Li s 73 8.052627 5 Li s - 17 6.880478 1 Li pz 15 -6.673281 1 Li px - 103 4.720581 6 Li px 105 -4.665195 6 Li pz - 134 4.244022 7 Li pz 74 -4.182880 5 Li px - 33 -1.760817 2 H s 53 1.445497 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.616001D-02 - MO Center= 7.7D-01, -9.4D-01, 1.6D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.761099 6 Li s 73 -8.046919 5 Li s - 98 -7.539003 6 Li s 14 -6.166803 1 Li s - 33 4.814954 2 H s 53 4.395682 4 H s - 131 4.264153 7 Li s 105 -3.391767 6 Li pz - 10 3.184132 1 Li s 17 -3.136319 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.560565D-02 - MO Center= -1.3D+00, -2.3D+00, -2.0D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -51.696830 7 Li s 73 51.402312 5 Li s - 17 20.742749 1 Li pz 15 -20.600244 1 Li px - 134 8.169666 7 Li pz 74 -8.027956 5 Li px - 76 7.865670 5 Li pz 132 -7.737113 7 Li px - 103 -3.780720 6 Li px 105 3.026979 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.402539D-02 - MO Center= 1.2D-01, -1.4D+00, 2.7D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.641158 1 Li s 131 -19.603120 7 Li s - 73 -17.919370 5 Li s 102 -7.070849 6 Li s - 134 4.921301 7 Li pz 10 -4.555335 1 Li s - 74 4.536075 5 Li px 132 -3.536356 7 Li px - 76 -3.432751 5 Li pz 17 3.137773 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.205345D-02 - MO Center= -1.2D+00, -2.1D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.704058 6 Li s 73 -19.005245 5 Li s - 131 -17.836112 7 Li s 14 11.267291 1 Li s - 74 4.749422 5 Li px 134 4.586884 7 Li pz - 103 -4.295904 6 Li px 105 -4.251627 6 Li pz - 17 -3.720861 1 Li pz 76 -3.541645 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.826572D-02 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.508639 5 Li s 131 -77.134766 7 Li s - 17 40.739768 1 Li pz 15 -40.092198 1 Li px - 74 -15.117547 5 Li px 134 15.025383 7 Li pz - 76 6.450220 5 Li pz 132 -6.010227 7 Li px - 75 -2.657089 5 Li py 133 2.572191 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.094923D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.979876 7 Li s 73 24.705171 5 Li s - 17 13.772132 1 Li pz 15 -13.441623 1 Li px - 69 6.029067 5 Li s 127 -5.911957 7 Li s - 13 4.701798 1 Li pz 11 -4.666109 1 Li px - 134 3.789005 7 Li pz 74 -3.675399 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.248488D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.774668 1 Li s 73 -15.080267 5 Li s - 131 -13.920482 7 Li s 98 6.032693 6 Li s - 10 -4.477083 1 Li s 102 -3.562570 6 Li s - 15 3.184501 1 Li px 74 3.055064 5 Li px - 76 -3.005594 5 Li pz 134 2.920411 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.457401D-04 - MO Center= -1.4D-01, -2.0D+00, -8.4D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.384141 1 Li s 131 -2.762537 7 Li s - 73 -2.721984 5 Li s 16 1.374182 1 Li py - 98 0.827486 6 Li s 12 -0.802165 1 Li py - 104 0.804136 6 Li py 100 -0.716096 6 Li py - 150 -0.694779 8 H s 129 -0.652241 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.469147D-03 - MO Center= -9.3D-01, -1.0D+00, -8.3D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.371959 1 Li s 102 -9.477538 6 Li s - 10 3.666368 1 Li s 98 2.664322 6 Li s - 33 -2.026976 2 H s 53 -2.034262 4 H s - 105 1.705612 6 Li pz 103 1.610742 6 Li px - 73 -1.519155 5 Li s 72 -1.433591 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.248041D-02 - MO Center= -6.8D-01, -1.8D+00, -7.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.761502 7 Li s 73 -1.502213 5 Li s - 129 -1.400350 7 Li py 71 1.368613 5 Li py - 17 -1.191620 1 Li pz 15 0.973198 1 Li px - 14 -0.942657 1 Li s 67 -0.923968 5 Li py - 125 0.920203 7 Li py 75 -0.805314 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304464D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.283829 5 Li s 131 -16.261457 7 Li s - 17 12.831867 1 Li pz 15 -12.333465 1 Li px - 134 3.693350 7 Li pz 74 -3.646310 5 Li px - 103 3.371521 6 Li px 69 3.172127 5 Li s - 127 -3.117290 7 Li s 105 -3.095489 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.563991D-02 - MO Center= 2.2D-01, -1.2D-01, 2.6D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.352416 1 Li s 102 -17.327441 6 Li s - 131 -10.492802 7 Li s 73 -10.419391 5 Li s - 15 4.141163 1 Li px 17 4.013717 1 Li pz - 98 -3.958548 6 Li s 105 3.491935 6 Li pz - 103 3.439135 6 Li px 127 3.407521 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.847750D-02 - MO Center= 9.7D-02, 9.5D-01, 1.3D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 29.101418 6 Li s 131 -20.805529 7 Li s - 73 -20.275674 5 Li s 14 13.115700 1 Li s - 76 -4.313757 5 Li pz 132 -4.330293 7 Li px - 103 -4.303708 6 Li px 105 -4.166960 6 Li pz - 134 3.135355 7 Li pz 74 2.993578 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.171796D-02 - MO Center= -7.2D-01, -1.5D+00, -7.9D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.863098 6 Li s 14 -31.625215 1 Li s - 98 -9.054177 6 Li s 10 6.119702 1 Li s - 103 -5.901219 6 Li px 105 -5.912916 6 Li pz - 17 -5.009949 1 Li pz 15 -4.961868 1 Li px - 73 -4.120575 5 Li s 131 -3.685258 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.705140D-02 - MO Center= 2.0D-01, -1.4D+00, 1.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.613572 6 Li s 131 -7.272909 7 Li s - 73 -7.207251 5 Li s 105 -2.243242 6 Li pz - 103 -2.173895 6 Li px 104 -2.044265 6 Li py - 76 -1.924907 5 Li pz 132 -1.859941 7 Li px - 14 -1.511902 1 Li s 99 -1.401141 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.951162D-02 - MO Center= -4.5D-01, -1.5D+00, -4.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.098056 5 Li s 131 -25.782420 7 Li s - 17 9.640182 1 Li pz 15 -9.584960 1 Li px - 69 -5.156817 5 Li s 127 5.108673 7 Li s - 76 4.182190 5 Li pz 132 -4.106330 7 Li px - 74 -3.188120 5 Li px 134 3.192143 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.160638D-02 - MO Center= -9.5D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.741299 5 Li s 131 -45.136685 7 Li s - 17 22.272467 1 Li pz 15 -21.938980 1 Li px - 74 -8.594045 5 Li px 134 8.626466 7 Li pz - 69 -7.827761 5 Li s 127 7.775183 7 Li s - 13 -6.448400 1 Li pz 11 6.388333 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.114704D-02 - MO Center= -6.5D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.349840 1 Li py 16 -2.090756 1 Li py - 8 -1.258053 1 Li py 75 0.884676 5 Li py - 133 0.881435 7 Li py 100 -0.873332 6 Li py - 71 -0.835954 5 Li py 129 -0.823434 7 Li py - 14 0.802823 1 Li s 13 -0.653471 1 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.419436D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.948839 1 Li s 73 -14.337472 5 Li s - 131 -13.745276 7 Li s 10 -5.079757 1 Li s - 98 -5.065325 6 Li s 74 3.551660 5 Li px - 33 3.521732 2 H s 53 3.510060 4 H s - 134 3.479218 7 Li pz 69 2.696084 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.321980D-02 - MO Center= -1.1D-01, -1.5D+00, -3.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.370443 4 H s 131 3.344934 7 Li s - 98 -2.420514 6 Li s 14 -2.345060 1 Li s - 69 -2.221130 5 Li s 10 1.940454 1 Li s - 17 -1.059728 1 Li pz 15 1.014498 1 Li px - 33 0.769810 2 H s 101 0.756402 6 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.711377D-02 - MO Center= -2.2D-01, -1.1D+00, 1.9D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -9.783386 6 Li s 33 9.670766 2 H s - 10 8.190083 1 Li s 14 -7.732178 1 Li s - 53 7.699956 4 H s 73 6.467166 5 Li s - 127 -5.021167 7 Li s 131 4.378061 7 Li s - 69 -3.931497 5 Li s 102 -2.829834 6 Li s - - Vector 56 Occ=0.000000D+00 E= 6.013534D-02 - MO Center= -3.2D-01, -1.3D+00, -4.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.588627 4 H s 131 -11.381734 7 Li s - 73 11.190645 5 Li s 33 11.111969 2 H s - 17 6.978446 1 Li pz 15 -6.756266 1 Li px - 69 6.525849 5 Li s 127 -6.144394 7 Li s - 72 2.522484 5 Li pz 128 -2.378384 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.074787D-02 - MO Center= -3.5D-01, 8.3D-02, -4.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.648820 2 H s 53 6.439381 4 H s - 10 -3.960030 1 Li s 14 2.893108 1 Li s - 127 -2.236771 7 Li s 69 -2.119586 5 Li s - 150 -2.019601 8 H s 43 2.003575 3 H s - 11 -1.849864 1 Li px 13 -1.713443 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.648936D-02 - MO Center= 1.9D-01, 6.2D-01, 2.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.401243 6 Li s 53 7.860900 4 H s - 33 7.529435 2 H s 131 -3.980024 7 Li s - 98 -3.582943 6 Li s 73 -3.462433 5 Li s - 69 -2.756340 5 Li s 43 -2.575566 3 H s - 127 -2.460628 7 Li s 10 -2.391021 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.414674D-02 - MO Center= -5.0D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.171994 2 H s 53 -6.808459 4 H s - 73 5.644576 5 Li s 131 -5.492520 7 Li s - 17 2.759655 1 Li pz 15 -2.739841 1 Li px - 124 -1.546046 7 Li px 123 -1.537573 7 Li s - 68 1.497084 5 Li pz 95 1.490798 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.177986D-02 - MO Center= -3.4D-01, -1.3D+00, -3.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.043186 7 Li s 69 9.912125 5 Li s - 33 7.608428 2 H s 53 -6.904578 4 H s - 13 6.209204 1 Li pz 11 -6.026506 1 Li px - 131 5.521259 7 Li s 73 -5.152069 5 Li s - 130 2.996703 7 Li pz 70 -2.922921 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.522519D-02 - MO Center= 5.2D-02, 4.1D-01, 1.0D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.357540 6 Li s 53 -2.622394 4 H s - 150 -2.532578 8 H s 69 2.412454 5 Li s - 73 -2.215203 5 Li s 43 2.129216 3 H s - 98 1.973684 6 Li s 127 -1.566394 7 Li s - 149 1.505795 8 H s 11 -1.340209 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.007337D-01 - MO Center= -7.8D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.780610 7 Li dyz 84 0.763144 5 Li dxy - 28 0.379557 1 Li dyz 25 -0.372546 1 Li dxy - 143 0.307890 7 Li dxz 144 -0.306049 7 Li dyy - 86 0.298102 5 Li dyy 85 -0.287303 5 Li dxz - 113 0.273649 6 Li dxy 116 -0.273553 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261350D-01 - MO Center= 8.9D-02, -1.2D+00, 6.0D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.906517 2 H s 53 -3.921263 4 H s - 10 3.644980 1 Li s 94 1.973168 6 Li s - 102 1.791414 6 Li s 14 -1.478538 1 Li s - 95 -1.442012 6 Li px 97 -1.440677 6 Li pz - 68 1.221862 5 Li pz 124 1.180741 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338477D-01 - MO Center= -6.7D-01, -1.5D+00, -3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.392403 4 H s 33 4.177171 2 H s - 11 2.605883 1 Li px 13 -2.615977 1 Li pz - 127 2.221608 7 Li s 69 -2.176950 5 Li s - 130 -1.102811 7 Li pz 70 1.077483 5 Li px - 65 1.009286 5 Li s 123 -0.992145 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401031D-01 - MO Center= -6.1D-01, -1.7D+00, -9.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.007588 2 H s 53 3.777390 4 H s - 10 -2.255041 1 Li s 14 1.443056 1 Li s - 98 -1.097046 6 Li s 13 -1.022395 1 Li pz - 94 -1.020061 6 Li s 69 -0.975810 5 Li s - 102 -0.872551 6 Li s 84 -0.828085 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.439273D-01 - MO Center= -7.3D-01, -1.6D+00, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.942673 6 Li s 73 -1.426926 5 Li s - 131 -1.409454 7 Li s 14 -0.971205 1 Li s - 84 -0.760179 5 Li dxy 145 -0.746800 7 Li dyz - 53 -0.711273 4 H s 33 -0.667570 2 H s - 103 -0.613876 6 Li px 98 0.604957 6 Li s - - Vector 67 Occ=0.000000D+00 E= 1.672200D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.511297 6 Li s 73 -0.934528 5 Li s - 87 -0.910132 5 Li dyz 131 -0.902769 7 Li s - 142 -0.884553 7 Li dxy 145 0.767326 7 Li dyz - 84 0.750589 5 Li dxy 14 -0.550940 1 Li s - 43 -0.435583 3 H s 116 -0.413548 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.834680D-01 - MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.068600 6 Li dyz 113 1.058434 6 Li dxy - 142 0.684547 7 Li dxy 87 -0.659098 5 Li dyz - 117 0.316675 6 Li dzz 112 -0.293175 6 Li dxx - 144 0.281646 7 Li dyy 85 0.274929 5 Li dxz - 86 -0.276234 5 Li dyy 143 -0.275537 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983027D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.390829 6 Li s 33 -2.358894 2 H s - 53 -2.296430 4 H s 102 -1.558677 6 Li s - 127 -1.549503 7 Li s 69 -1.498236 5 Li s - 99 -1.341666 6 Li px 101 -1.314958 6 Li pz - 14 1.231596 1 Li s 85 1.136749 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141033D-01 - MO Center= -2.9D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.554436 2 H s 53 12.075312 4 H s - 98 -9.312709 6 Li s 14 -5.543133 1 Li s - 94 -3.957197 6 Li s 127 -3.455629 7 Li s - 69 -3.339671 5 Li s 6 -2.854485 1 Li s - 123 -2.650473 7 Li s 65 -2.525462 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.243930D-01 - MO Center= 3.6D-01, -1.0D+00, 2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.837548 6 Li s 14 -4.475997 1 Li s - 33 -3.402232 2 H s 53 -3.005030 4 H s - 131 2.240721 7 Li s 73 2.122868 5 Li s - 32 -1.710223 2 H s 52 -1.479249 4 H s - 94 1.257581 6 Li s 101 -1.245222 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.346330D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.343495 5 Li s 131 -6.170141 7 Li s - 17 4.583981 1 Li pz 15 -4.520843 1 Li px - 69 2.841001 5 Li s 127 -2.835898 7 Li s - 53 -2.408574 4 H s 33 2.224205 2 H s - 52 -1.598931 4 H s 32 1.494393 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.457190D-01 - MO Center= -9.5D-01, -1.7D+00, -9.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.773781 4 H s 33 6.530182 2 H s - 73 -5.122785 5 Li s 131 5.062721 7 Li s - 69 2.788486 5 Li s 127 -2.787219 7 Li s - 32 2.025973 2 H s 15 2.014333 1 Li px - 17 -2.018369 1 Li pz 52 -1.928014 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.540874D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.495258 6 Li s 14 -1.232984 1 Li s - 113 -1.090777 6 Li dxy 28 -1.054677 1 Li dyz - 116 -1.058059 6 Li dyz 25 -1.040892 1 Li dxy - 26 0.825818 1 Li dxz 27 -0.808835 1 Li dyy - 115 -0.763936 6 Li dyy 98 0.757502 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764941D-01 - MO Center= -1.2D-01, -1.2D+00, -1.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.869729 1 Li s 94 5.308122 6 Li s - 33 -5.201555 2 H s 32 -5.048413 2 H s - 53 -5.007075 4 H s 52 -4.839865 4 H s - 95 -3.363928 6 Li px 102 -3.359536 6 Li s - 97 -3.248851 6 Li pz 124 3.222322 7 Li px - - Vector 76 Occ=0.000000D+00 E= 2.781301D-01 - MO Center= -9.8D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.124212 2 H s 53 -1.677806 4 H s - 32 1.400025 2 H s 28 1.272698 1 Li dyz - 25 -1.250203 1 Li dxy 52 -1.094078 4 H s - 145 0.954311 7 Li dyz 84 -0.929090 5 Li dxy - 142 -0.813105 7 Li dxy 95 0.803815 6 Li px - - Vector 77 Occ=0.000000D+00 E= 2.808288D-01 - MO Center= -7.9D-01, -1.7D+00, -8.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.138828 4 H s 33 8.900579 2 H s - 52 -5.841428 4 H s 32 5.664195 2 H s - 97 -3.445315 6 Li pz 69 3.321659 5 Li s - 127 -3.189884 7 Li s 68 3.115088 5 Li pz - 95 3.129253 6 Li px 124 -2.951968 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.998814D-01 - MO Center= -4.1D-01, -1.4D+00, -4.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.750233 1 Li s 102 -11.725274 6 Li s - 10 -5.621782 1 Li s 6 -4.806960 1 Li s - 7 -3.819078 1 Li px 9 -3.650318 1 Li pz - 95 -3.036894 6 Li px 94 2.990174 6 Li s - 97 -2.867665 6 Li pz 98 2.800331 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125135D-01 - MO Center= -6.1D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.859673 4 H s 33 6.788406 2 H s - 69 6.089165 5 Li s 127 -6.017051 7 Li s - 131 5.349422 7 Li s 73 -5.286533 5 Li s - 65 3.657565 5 Li s 123 -3.608245 7 Li s - 52 -3.426672 4 H s 32 3.351827 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315754D-01 - MO Center= -3.5D-01, -7.8D-01, -3.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.658111 1 Li s 73 -6.416039 5 Li s - 131 -6.410039 7 Li s 10 -2.691679 1 Li s - 65 2.502812 5 Li s 123 2.489006 7 Li s - 26 2.000937 1 Li dxz 127 1.850000 7 Li s - 69 1.815145 5 Li s 102 1.760136 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.616380D-01 - MO Center= 6.9D-02, 1.2D+00, 5.3D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.694017 6 Li s 14 -5.814772 1 Li s - 33 5.089472 2 H s 53 5.051051 4 H s - 98 -3.290719 6 Li s 131 -3.252315 7 Li s - 73 -3.013985 5 Li s 103 -2.167442 6 Li px - 105 -2.119046 6 Li pz 69 -1.664174 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.619967D-01 - MO Center= -4.2D-01, -1.0D+00, -2.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.939790 6 Li s 131 -3.134629 7 Li s - 73 -2.086061 5 Li s 14 1.523024 1 Li s - 53 -1.251743 4 H s 10 -1.044650 1 Li s - 6 -0.916701 1 Li s 125 0.844150 7 Li py - 67 0.837882 5 Li py 69 0.808251 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.627863D-01 - MO Center= 4.8D-02, 2.7D-01, 5.9D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.579962 5 Li s 102 -8.005970 6 Li s - 33 4.151525 2 H s 14 -2.563229 1 Li s - 17 2.367394 1 Li pz 10 1.971654 1 Li s - 15 -1.672148 1 Li px 76 1.620897 5 Li pz - 6 1.589755 1 Li s 127 -1.536455 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.640702D-01 - MO Center= -3.2D-01, -1.2D+00, -2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 14.001952 7 Li s 73 -10.701846 5 Li s - 53 7.769852 4 H s 33 -6.787913 2 H s - 15 5.591086 1 Li px 17 -5.463531 1 Li pz - 52 3.091525 4 H s 32 -2.934285 2 H s - 102 -2.713830 6 Li s 95 -2.496130 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715417D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.573583 1 Li s 10 2.429615 1 Li s - 94 -2.415169 6 Li s 102 -2.109318 6 Li s - 98 -2.025045 6 Li s 53 1.400126 4 H s - 6 1.196674 1 Li s 69 -1.126547 5 Li s - 33 1.110345 2 H s 127 -1.042256 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733001D-01 - MO Center= -6.9D-01, -1.6D+00, -8.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.180754 5 Li py 125 -1.133162 7 Li py - 63 -0.843968 5 Li py 121 0.808871 7 Li py - 71 -0.723125 5 Li py 129 0.690262 7 Li py - 28 0.536454 1 Li dyz 25 -0.525368 1 Li dxy - 124 0.340498 7 Li px 66 -0.331779 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.867038D-01 - MO Center= -6.8D-01, -1.6D+00, -5.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.543986 6 Li s 53 -2.774030 4 H s - 33 -2.624423 2 H s 73 -1.963049 5 Li s - 94 -1.933382 6 Li s 131 -1.706338 7 Li s - 115 1.602179 6 Li dyy 117 1.534048 6 Li dzz - 112 1.505723 6 Li dxx 69 1.233018 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890662D-01 - MO Center= 5.0D-02, -1.2D+00, -3.7D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.894043 2 H s 53 -2.548472 4 H s - 13 -0.926392 1 Li pz 11 0.866156 1 Li px - 31 0.704249 2 H s 51 -0.688750 4 H s - 99 0.625175 6 Li px 101 -0.605815 6 Li pz - 141 -0.597502 7 Li dxx 66 -0.591442 5 Li px - - Vector 89 Occ=0.000000D+00 E= 3.932205D-01 - MO Center= 6.5D-01, -7.2D-01, 6.3D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.442646 6 Li py 92 -1.108729 6 Li py - 102 -1.084956 6 Li s 100 -1.022290 6 Li py - 131 0.563290 7 Li s 104 0.559771 6 Li py - 95 -0.498965 6 Li px 73 0.477367 5 Li s - 97 -0.449284 6 Li pz 8 -0.435594 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126286D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.663822 1 Li py 12 -1.226449 1 Li py - 4 -1.182133 1 Li py 16 0.778282 1 Li py - 7 -0.436756 1 Li px 9 -0.399464 1 Li pz - 75 -0.389118 5 Li py 133 -0.387408 7 Li py - 11 0.364720 1 Li px 71 0.366143 5 Li py - - Vector 91 Occ=0.000000D+00 E= 4.151591D-01 - MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.893202 2 H s 53 5.644611 4 H s - 98 -3.411799 6 Li s 95 2.737844 6 Li px - 97 2.576003 6 Li pz 124 -2.195011 7 Li px - 68 -2.159572 5 Li pz 141 -2.125276 7 Li dxx - 88 -2.114309 5 Li dzz 14 2.020429 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255736D-01 - MO Center= -1.6D-01, -1.2D+00, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.487987 4 H s 33 5.114843 2 H s - 97 -3.116501 6 Li pz 95 2.994383 6 Li px - 52 -2.808990 4 H s 32 2.684540 2 H s - 69 2.274364 5 Li s 131 2.252052 7 Li s - 73 -2.194947 5 Li s 127 -2.203312 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.435917D-01 - MO Center= -5.7D-01, -1.1D+00, -6.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.757980 2 H s 53 5.540207 4 H s - 26 -5.176475 1 Li dxz 98 -3.994468 6 Li s - 68 -2.983254 5 Li pz 124 -2.923833 7 Li px - 88 -2.506275 5 Li dzz 102 2.457635 6 Li s - 141 -2.452164 7 Li dxx 83 -2.397999 5 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.592851D-01 - MO Center= 7.6D-01, 3.9D+00, 7.9D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.252648 1 Li px 9 -1.245628 1 Li pz - 52 -1.243241 4 H s 32 1.152941 2 H s - 53 -0.861167 4 H s 13 0.782704 1 Li pz - 11 -0.765482 1 Li px 131 -0.700172 7 Li s - 73 0.651928 5 Li s 69 0.585644 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.698196D-01 - MO Center= -8.3D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.084675 5 Li s 131 -7.001803 7 Li s - 53 5.215187 4 H s 69 -5.220956 5 Li s - 52 5.152987 4 H s 127 5.133517 7 Li s - 33 -5.077691 2 H s 32 -5.041423 2 H s - 9 4.152458 1 Li pz 7 -3.973019 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.870766D-01 - MO Center= -3.8D-01, -5.3D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.355805 1 Li dxx 29 3.316887 1 Li dzz - 95 2.501607 6 Li px 7 2.398327 1 Li px - 97 2.273482 6 Li pz 9 2.118086 1 Li pz - 6 -1.986380 1 Li s 112 -1.960619 6 Li dxx - 117 -1.866115 6 Li dzz 102 1.840719 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.076326D-01 - MO Center= 5.8D-01, 2.5D+00, 6.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.421391 6 Li s 33 -4.792875 2 H s - 53 -4.656812 4 H s 94 2.313281 6 Li s - 99 -1.767262 6 Li px 101 -1.730156 6 Li pz - 10 -1.717175 1 Li s 124 1.515923 7 Li px - 68 1.495012 5 Li pz 141 1.388903 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.758 0.898 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.758 0.897 0.990 0.960 0.943 0.890 0.857 0.805 0.763 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.699 0.704 0.637 0.711 0.686 0.973 0.610 0.683 0.745 0.621 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.853 0.678 0.936 0.628 0.852 0.835 0.790 0.890 0.842 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.893 0.946 0.904 0.904 0.892 0.687 0.739 0.825 0.963 0.662 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.712 0.943 0.958 0.910 0.947 0.948 0.950 0.736 0.973 0.711 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.971 0.962 0.958 0.972 0.960 0.985 0.994 0.995 0.950 0.947 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.836 0.827 0.995 0.992 0.952 0.928 0.949 0.952 0.913 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.771 0.920 0.922 0.910 0.768 0.896 0.987 0.737 0.863 0.884 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.973 0.996 0.996 0.992 0.994 0.997 0.955 0.951 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.954 0.956 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.879 0.888 0.905 0.654 0.875 0.910 0.818 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.773 0.763 0.854 0.966 0.992 0.773 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.924 0.983 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60852515 y = -2.01656655 z = -0.61362262 - - moments of inertia (a.u.) - ------------------ - 624.783305159697 -88.196732763861 217.092608622857 - -88.196732763861 722.449917332053 -87.585722034832 - 217.092608622857 -87.585722034832 614.650867216377 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.228603 4.872717 1.826218 -6.470332 - 1 0 1 0 -2.112448 11.268665 7.271810 -20.652923 - 1 0 0 1 0.244353 4.910606 1.853249 -6.519502 - - 2 2 0 0 3.773610 -94.276548 -68.198961 166.249119 - 2 1 1 0 0.536781 -41.816739 -29.583345 71.936865 - 2 1 0 1 -18.006478 36.236513 34.554776 -88.797767 - 2 0 2 0 -11.156823 -144.377023 -122.372652 255.592852 - 2 0 1 1 0.336610 -42.071672 -29.909827 72.318108 - 2 0 0 2 4.406890 -96.561987 -69.931976 170.900853 - - Line search: - step= 1.00 grad=-6.1D-07 hess= 1.9D-07 energy= -29.708993 mode=accept - new step= 1.00 predicted energy= -29.708993 - - -------- - Step 65 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.12069445 -1.85257833 -1.12161775 - 2 h 1.0000 -1.16414567 -1.24629307 1.05154419 - 3 h 1.0000 0.63479353 4.44312236 0.65997443 - 4 h 1.0000 1.05606266 -1.25518755 -1.18393002 - 5 li 3.0000 1.60582475 -1.61644075 -3.12130896 - 6 li 3.0000 0.86842252 -0.72270448 0.84930430 - 7 li 3.0000 -3.07790233 -1.62790094 1.65415648 - 8 h 1.0000 1.22238550 4.58817488 1.24083680 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5559610160 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4703320993 -20.6529228507 -6.5195024500 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708992786269 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.117805 -3.500865 -2.119550 -0.000004 0.000019 -0.000003 - 2 h -2.199916 -2.355152 1.987130 0.000006 0.000059 -0.000079 - 3 h 1.199586 8.396284 1.247171 -0.000039 -0.000062 -0.000042 - 4 h 1.995669 -2.371961 -2.237303 0.000042 -0.000071 -0.000005 - 5 li 3.034569 -3.054630 -5.898419 -0.000026 0.000020 -0.000028 - 6 li 1.641081 -1.365713 1.604952 -0.000047 -0.000020 0.000089 - 7 li -5.816392 -3.076287 3.125902 0.000027 -0.000023 0.000024 - 8 h 2.309974 8.670393 2.344842 0.000040 0.000078 0.000044 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.16 | - ---------------------------------------- - | WALL | 0.01 | 4.27 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 65 -29.70899279 -4.2D-07 0.00009 0.00004 0.00131 0.00318 3658.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3585.4 - Time prior to 1st pass: 3585.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089931947 -4.53D+01 1.97D-05 3.06D-07 3589.0 - 4.70D-06 2.92D-07 - d= 0,ls=0.0,diis 2 -29.7089928736 3.21D-07 5.89D-05 2.08D-07 3592.4 - 6.07D-06 8.07D-08 - d= 0,ls=0.0,diis 3 -29.7089894362 3.44D-06 4.57D-05 1.31D-06 3595.9 - 3.58D-06 4.24D-07 - d= 0,ls=0.0,diis 4 -29.7089934168 -3.98D-06 4.25D-06 1.21D-08 3599.3 - 8.17D-07 4.77D-09 - d= 0,ls=0.0,diis 5 -29.7089934486 -3.18D-08 1.20D-06 5.49D-10 3602.7 - 3.47D-07 2.51D-10 - - - Total DFT energy = -29.708993448616 - One electron energy = -69.918534714698 - Coulomb energy = 30.483442403651 - Exchange-Corr. energy = -5.830011336831 - Nuclear repulsion energy = 15.556110199262 - - Numeric. integr. density = 14.999999792286 - - Total iterative time = 17.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781973D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587472 7 Li s 119 0.434846 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781268D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587474 5 Li s 61 0.434929 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772229D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434261 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751884D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429685 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418475D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246393 3 H s 148 0.247012 8 H s - 102 0.212567 6 Li s 42 0.197838 3 H s - 40 0.182362 3 H s 147 0.181856 8 H s - 149 0.180744 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918423D-01 - MO Center= -1.4D-01, -1.3D+00, -1.0D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.315336 2 H s 52 0.309516 4 H s - 94 0.234660 6 Li s 6 0.189080 1 Li s - 31 0.168135 2 H s 51 0.164081 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651669D-01 - MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.331958 4 H s 32 0.324421 2 H s - 51 -0.187709 4 H s 31 0.184270 2 H s - 73 0.157809 5 Li s 131 -0.155720 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612252D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283009 6 Li s 10 0.258963 1 Li s - 65 0.230056 5 Li s 123 0.230420 7 Li s - 6 0.227262 1 Li s 127 0.218769 7 Li s - 69 0.214635 5 Li s 98 -0.162767 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471240D-01 - MO Center= -1.4D+00, -2.0D+00, -1.2D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.325188 7 Li s 65 0.310816 5 Li s - 131 -0.300045 7 Li s 73 0.293168 5 Li s - 127 -0.228645 7 Li s 69 0.209582 5 Li s - 124 0.173455 7 Li px 68 -0.168037 5 Li pz - 33 0.160240 2 H s 13 -0.150783 1 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.322355D-01 - MO Center= 2.3D-01, -1.2D+00, 1.8D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195227 1 Li s 102 -0.542446 6 Li s - 98 -0.533211 6 Li s 73 -0.422388 5 Li s - 131 -0.413489 7 Li s 69 -0.388698 5 Li s - 10 0.384298 1 Li s 127 -0.379121 7 Li s - 6 0.264816 1 Li s 94 -0.242998 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208973D-01 - MO Center= -3.1D-01, -1.8D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.550487 6 Li s 102 0.305195 6 Li s - 33 -0.289252 2 H s 53 -0.271461 4 H s - 100 -0.258193 6 Li py 73 -0.228799 5 Li s - 131 -0.224540 7 Li s 14 0.169820 1 Li s - 43 -0.169212 3 H s 8 -0.167821 1 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169953D-01 - MO Center= 4.0D-01, -7.0D-01, 3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.377758 6 Li s 73 -0.561607 5 Li s - 131 -0.487709 7 Li s 98 0.407903 6 Li s - 94 0.307538 6 Li s 10 0.258096 1 Li s - 33 -0.250494 2 H s 53 -0.227038 4 H s - 101 0.213761 6 Li pz 99 0.197341 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139239D-01 - MO Center= 1.7D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.624939 7 Li s 73 1.610945 5 Li s - 17 0.702325 1 Li pz 15 -0.693563 1 Li px - 53 -0.407911 4 H s 33 0.381929 2 H s - 130 -0.337738 7 Li pz 70 0.333043 5 Li px - 99 0.324920 6 Li px 101 -0.317091 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.836941D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396810 7 Li py 71 0.394272 5 Li py - 131 -0.280617 7 Li s 73 0.259030 5 Li s - 67 0.195860 5 Li py 125 -0.195354 7 Li py - 133 -0.194263 7 Li py 75 0.189488 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.562657D-02 - MO Center= 2.4D-01, -4.3D-01, 2.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.029183 2 H s 53 1.005709 4 H s - 14 -0.922693 1 Li s 10 0.746878 1 Li s - 43 -0.682464 3 H s 150 0.604255 8 H s - 100 0.600969 6 Li py 98 -0.590115 6 Li s - 99 0.518136 6 Li px 101 0.511763 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.359037D-02 - MO Center= 6.7D-01, -7.5D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.566622 1 Li s 98 1.231259 6 Li s - 73 -0.954819 5 Li s 100 -0.922587 6 Li py - 131 -0.923200 7 Li s 102 -0.867442 6 Li s - 104 -0.663380 6 Li py 16 0.555781 1 Li py - 10 -0.499049 1 Li s 12 0.464402 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877094D-02 - MO Center= 7.0D-01, -7.5D-01, 7.4D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.496810 5 Li s 131 -2.262200 7 Li s - 53 1.741381 4 H s 33 -1.727459 2 H s - 15 -1.049346 1 Li px 17 0.983401 1 Li pz - 101 0.749322 6 Li pz 105 0.742134 6 Li pz - 103 -0.729805 6 Li px 99 -0.702519 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.845391D-02 - MO Center= -4.5D-01, -6.5D-01, -5.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.201333 1 Li s 102 -2.588803 6 Li s - 73 -1.886868 5 Li s 131 -1.885301 7 Li s - 15 1.127032 1 Li px 17 1.119748 1 Li pz - 10 -0.982852 1 Li s 43 0.712520 3 H s - 150 -0.665762 8 H s 69 -0.544419 5 Li s - - Vector 19 Occ=0.000000D+00 E=-7.190889D-02 - MO Center= 1.2D-01, -1.6D-02, 1.1D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.364286 6 Li s 73 -1.725363 5 Li s - 131 -1.700004 7 Li s 98 -1.224586 6 Li s - 132 -0.528037 7 Li px 76 -0.523795 5 Li pz - 14 0.460346 1 Li s 33 0.434882 2 H s - 53 0.408651 4 H s 150 0.395582 8 H s - - Vector 20 Occ=0.000000D+00 E=-7.094166D-02 - MO Center= -1.4D+00, -1.5D+00, -1.1D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.930708 6 Li s 131 -2.092485 7 Li s - 73 -1.747295 5 Li s 10 -1.068516 1 Li s - 98 1.003625 6 Li s 150 -0.940939 8 H s - 127 0.925979 7 Li s 43 0.878193 3 H s - 69 0.857673 5 Li s 103 -0.806945 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.920660D-02 - MO Center= 1.6D-01, -1.5D+00, 1.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.711974 1 Li s 73 -2.410055 5 Li s - 131 -2.240781 7 Li s 98 -0.955369 6 Li s - 15 0.872089 1 Li px 17 0.797372 1 Li pz - 102 0.601663 6 Li s 12 0.597291 1 Li py - 133 -0.578324 7 Li py 75 -0.574029 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671086D-02 - MO Center= -2.1D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.577869 5 Li s 131 -6.528514 7 Li s - 17 2.019691 1 Li pz 15 -1.990448 1 Li px - 134 1.023321 7 Li pz 74 -1.018164 5 Li px - 69 -0.974345 5 Li s 127 0.942715 7 Li s - 76 0.502108 5 Li pz 132 -0.474440 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.392019D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.222134 1 Li py 98 -1.186948 6 Li s - 14 -0.980567 1 Li s 75 -0.896074 5 Li py - 133 -0.882556 7 Li py 102 0.802265 6 Li s - 17 -0.784177 1 Li pz 33 0.783555 2 H s - 53 0.780027 4 H s 15 -0.750172 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178637D-02 - MO Center= -7.3D-01, -1.5D+00, -2.8D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.648845 5 Li s 131 -5.456005 7 Li s - 15 -1.666449 1 Li px 105 1.540691 6 Li pz - 17 1.527811 1 Li pz 103 -1.511280 6 Li px - 76 1.239014 5 Li pz 132 -1.131852 7 Li px - 13 -1.078938 1 Li pz 11 1.016257 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.078112D-02 - MO Center= -1.9D+00, -2.0D+00, -2.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.430732 1 Li s 10 2.052596 1 Li s - 17 1.278034 1 Li pz 102 -1.125272 6 Li s - 131 -1.100586 7 Li s 15 1.091774 1 Li px - 69 -0.927423 5 Li s 132 -0.870181 7 Li px - 127 -0.830803 7 Li s 98 0.713090 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.537592D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.660745 5 Li s 131 -1.641276 7 Li s - 133 -1.033974 7 Li py 75 1.007309 5 Li py - 15 -0.869564 1 Li px 17 0.868170 1 Li pz - 74 -0.662277 5 Li px 134 0.655395 7 Li pz - 71 -0.270651 5 Li py 129 0.270708 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194640D-02 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.583793 7 Li s 73 13.236520 5 Li s - 105 3.691248 6 Li pz 103 -3.670069 6 Li px - 76 3.602135 5 Li pz 132 -3.619183 7 Li px - 69 2.432478 5 Li s 127 -2.429106 7 Li s - 134 1.837442 7 Li pz 13 1.716079 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.140160D-02 - MO Center= 1.7D+00, 3.7D-01, 1.7D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.112478 5 Li s 102 -3.036100 6 Li s - 131 2.350286 7 Li s 14 -2.194189 1 Li s - 150 -1.642329 8 H s 105 1.358607 6 Li pz - 43 1.325184 3 H s 104 -1.255149 6 Li py - 103 1.180677 6 Li px 100 1.156313 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.650989D-02 - MO Center= -1.8D+00, 1.8D-01, -1.7D+00, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 41.110464 1 Li s 102 -34.360835 6 Li s - 15 5.908074 1 Li px 17 5.700416 1 Li pz - 103 5.323833 6 Li px 105 5.161583 6 Li pz - 16 4.220110 1 Li py 73 -3.596898 5 Li s - 131 -3.000535 7 Li s 10 2.209116 1 Li s - - Vector 30 Occ=0.000000D+00 E=-4.305069D-02 - MO Center= -1.4D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.573381 1 Li s 131 -12.876650 7 Li s - 73 -12.279443 5 Li s 102 -11.531801 6 Li s - 134 3.839365 7 Li pz 74 3.722657 5 Li px - 10 2.511014 1 Li s 103 1.846195 6 Li px - 105 1.832662 6 Li pz 17 1.423032 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.032748D-02 - MO Center= 7.4D-01, -6.0D-01, 7.4D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.129080 1 Li s 102 -25.803428 6 Li s - 98 -5.912389 6 Li s 15 4.801864 1 Li px - 17 4.530805 1 Li pz 103 3.997170 6 Li px - 105 3.930350 6 Li pz 104 3.599133 6 Li py - 10 3.169266 1 Li s 53 2.523453 4 H s - - Vector 32 Occ=0.000000D+00 E=-3.984275D-02 - MO Center= 2.7D-01, -1.2D+00, 3.5D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.303435 6 Li s 131 -14.520636 7 Li s - 73 -13.487703 5 Li s 14 12.280209 1 Li s - 132 -4.138644 7 Li px 76 -4.000531 5 Li pz - 10 1.695032 1 Li s 98 1.404415 6 Li s - 134 1.393074 7 Li pz 103 -1.370580 6 Li px - - Vector 33 Occ=0.000000D+00 E=-3.576253D-02 - MO Center= -7.0D-01, -1.7D+00, -7.7D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.464169 1 Li s 102 -5.788285 6 Li s - 16 -3.394581 1 Li py 75 2.439915 5 Li py - 133 2.443783 7 Li py 17 2.321403 1 Li pz - 15 1.700314 1 Li px 131 -1.507189 7 Li s - 98 -1.126352 6 Li s 12 1.095519 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.506033D-02 - MO Center= -4.7D-01, -1.5D+00, -5.0D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.259404 5 Li s 131 -71.717683 7 Li s - 17 33.227582 1 Li pz 15 -32.736540 1 Li px - 74 -11.325059 5 Li px 134 11.245887 7 Li pz - 76 8.165248 5 Li pz 132 -7.728670 7 Li px - 105 3.964573 6 Li pz 103 -3.928510 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.436101D-02 - MO Center= -2.8D-01, -1.5D+00, -3.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.825982 5 Li s 131 -38.312557 7 Li s - 17 17.114928 1 Li pz 15 -16.836028 1 Li px - 134 6.760551 7 Li pz 74 -6.703793 5 Li px - 76 5.511812 5 Li pz 132 -5.352555 7 Li px - 33 -2.351206 2 H s 13 2.229926 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.216056D-02 - MO Center= -8.9D-01, -1.7D+00, -7.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.160951 1 Li s 131 -29.839454 7 Li s - 73 -28.077292 5 Li s 102 21.357547 6 Li s - 134 6.697335 7 Li pz 74 6.215357 5 Li px - 76 -6.108116 5 Li pz 132 -6.113047 7 Li px - 103 -3.327461 6 Li px 105 -3.342721 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.958857D-02 - MO Center= -3.0D-01, -1.4D+00, -3.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 62.723036 5 Li s 131 -61.346132 7 Li s - 17 34.743121 1 Li pz 15 -33.845160 1 Li px - 74 -13.643212 5 Li px 134 13.539905 7 Li pz - 76 4.301255 5 Li pz 103 4.216127 6 Li px - 132 -3.922185 7 Li px 105 -3.860104 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.836973D-02 - MO Center= 1.9D+00, -3.4D-01, 1.9D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.621102 6 Li s 14 -13.999754 1 Li s - 98 -6.689403 6 Li s 131 -6.038100 7 Li s - 33 5.734577 2 H s 53 5.736996 4 H s - 105 -4.739343 6 Li pz 103 -4.551143 6 Li px - 104 -3.012388 6 Li py 15 -2.893801 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.672750D-02 - MO Center= -3.5D-02, -1.5D+00, -3.4D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.020203 1 Li s 102 -11.334162 6 Li s - 73 -10.588264 5 Li s 131 -8.301796 7 Li s - 10 -7.193793 1 Li s 15 4.106570 1 Li px - 17 2.749645 1 Li pz 98 2.646125 6 Li s - 105 2.411117 6 Li pz 74 2.398615 5 Li px - - Vector 40 Occ=0.000000D+00 E=-1.624466D-02 - MO Center= -6.3D-01, -1.6D+00, -8.1D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.257066 5 Li s 127 -7.122821 7 Li s - 13 4.760497 1 Li pz 11 -4.720939 1 Li px - 70 -3.078351 5 Li px 130 3.075811 7 Li pz - 17 2.625735 1 Li pz 72 2.634356 5 Li pz - 128 -2.545551 7 Li px 15 -2.526160 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.886363D-03 - MO Center= -3.9D-03, -7.3D-01, -2.3D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.731885 1 Li s 73 -10.549653 5 Li s - 131 -9.733763 7 Li s 102 9.088338 6 Li s - 98 4.567682 6 Li s 10 -3.343006 1 Li s - 33 -2.522328 2 H s 76 -2.501063 5 Li pz - 53 -2.470025 4 H s 132 -2.399253 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.919768D-03 - MO Center= -1.1D-01, -8.7D-01, -6.5D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.290647 6 Li s 14 -1.942541 1 Li s - 73 -1.006212 5 Li s 131 -1.009485 7 Li s - 100 -0.988690 6 Li py 103 -0.829358 6 Li px - 105 -0.813613 6 Li pz 96 0.782889 6 Li py - 98 0.747837 6 Li s 150 -0.748430 8 H s - - Vector 43 Occ=0.000000D+00 E= 8.860491D-03 - MO Center= -6.9D-01, -1.4D+00, -6.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.911782 6 Li s 14 -8.950050 1 Li s - 98 -7.678471 6 Li s 33 3.103752 2 H s - 53 3.064843 4 H s 131 -2.647514 7 Li s - 73 -2.606530 5 Li s 105 -2.392476 6 Li pz - 103 -2.371708 6 Li px 72 1.667857 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.430848D-02 - MO Center= 1.9D-01, -1.5D-02, 1.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.780673 1 Li s 102 -29.091124 6 Li s - 17 6.564512 1 Li pz 131 -6.169640 7 Li s - 103 5.465896 6 Li px 105 4.731230 6 Li pz - 15 3.553557 1 Li px 16 2.669633 1 Li py - 10 -2.256598 1 Li s 69 2.156384 5 Li s - - Vector 45 Occ=0.000000D+00 E= 1.507479D-02 - MO Center= -8.7D-01, -1.8D+00, -8.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.160616 7 Li s 73 20.629717 5 Li s - 15 -14.686928 1 Li px 17 14.120714 1 Li pz - 134 4.913932 7 Li pz 74 -4.809778 5 Li px - 105 -3.931471 6 Li pz 102 3.505455 6 Li s - 14 -2.777665 1 Li s 13 -2.701863 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.618660D-02 - MO Center= 1.5D-01, 5.1D-01, 2.4D-03, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -15.648785 5 Li s 14 15.464379 1 Li s - 102 15.026662 6 Li s 131 -13.513272 7 Li s - 98 5.514276 6 Li s 10 -5.450434 1 Li s - 76 -3.168391 5 Li pz 132 -3.152094 7 Li px - 101 -2.668136 6 Li pz 99 -2.566656 6 Li px - - Vector 47 Occ=0.000000D+00 E= 1.621591D-02 - MO Center= -9.2D-01, -1.5D+00, -6.7D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.332522 5 Li s 102 -1.684322 6 Li s - 129 -1.405947 7 Li py 71 1.380926 5 Li py - 17 1.200967 1 Li pz 133 1.033732 7 Li py - 15 -0.959165 1 Li px 131 -0.931923 7 Li s - 125 0.918879 7 Li py 67 -0.882025 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.581210D-02 - MO Center= -4.7D-01, -1.3D+00, -5.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 30.889957 6 Li s 14 -15.451667 1 Li s - 131 -8.095382 7 Li s 73 -8.000025 5 Li s - 98 -7.603103 6 Li s 10 6.907614 1 Li s - 103 -4.448494 6 Li px 105 -4.335204 6 Li pz - 15 -3.308528 1 Li px 17 -3.233849 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.769302D-02 - MO Center= -1.9D-02, -1.3D+00, -1.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.654156 6 Li s 131 -9.054382 7 Li s - 14 -2.886198 1 Li s 15 -2.745796 1 Li px - 105 -2.364080 6 Li pz 73 -2.188423 5 Li s - 104 -1.871443 6 Li py 99 -1.686363 6 Li px - 132 -1.677579 7 Li px 103 -1.572297 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.808332D-02 - MO Center= -5.4D-01, -1.5D+00, -5.7D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.681611 5 Li s 131 -11.002796 7 Li s - 17 6.993004 1 Li pz 15 -6.532004 1 Li px - 74 -3.362111 5 Li px 102 -3.361019 6 Li s - 134 3.214236 7 Li pz 11 2.329209 1 Li px - 127 2.291665 7 Li s 101 2.151533 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.828093D-02 - MO Center= -6.0D-01, -1.6D+00, -6.7D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.098017 5 Li s 131 -37.462916 7 Li s - 17 15.751970 1 Li pz 15 -15.538719 1 Li px - 69 -9.801062 5 Li s 127 9.695721 7 Li s - 74 -6.070843 5 Li px 134 6.087806 7 Li pz - 13 -5.118019 1 Li pz 76 5.131678 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.318467D-02 - MO Center= -1.5D+00, -2.3D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.055761 1 Li s 73 -16.605457 5 Li s - 131 -16.400821 7 Li s 10 -5.697514 1 Li s - 98 -4.061346 6 Li s 74 3.800182 5 Li px - 134 3.815938 7 Li pz 127 3.790133 7 Li s - 69 3.715880 5 Li s 76 -2.821144 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.408586D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.424217 1 Li s 73 -3.287060 5 Li s - 131 -2.618779 7 Li s 12 -2.416862 1 Li py - 16 2.155222 1 Li py 102 1.484990 6 Li s - 8 1.329261 1 Li py 98 -1.051781 6 Li s - 74 0.970946 5 Li px 13 0.920047 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.520029D-02 - MO Center= -2.4D-01, -1.6D+00, -3.1D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.328595 5 Li s 131 -17.233520 7 Li s - 53 -9.708911 4 H s 33 9.434193 2 H s - 17 9.232476 1 Li pz 15 -9.033183 1 Li px - 134 2.710151 7 Li pz 74 -2.681469 5 Li px - 69 2.061039 5 Li s 13 -1.977512 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.828347D-02 - MO Center= -3.6D-01, -1.2D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.417676 5 Li s 33 3.141528 2 H s - 131 -1.651375 7 Li s 98 -1.539043 6 Li s - 14 -1.425232 1 Li s 17 1.392808 1 Li pz - 15 -1.385278 1 Li px 127 -1.054842 7 Li s - 10 0.962398 1 Li s 69 -0.800924 5 Li s - - Vector 56 Occ=0.000000D+00 E= 6.403874D-02 - MO Center= 1.5D-01, -6.7D-01, 2.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.570791 2 H s 53 9.530858 4 H s - 98 -9.202393 6 Li s 14 -7.084923 1 Li s - 10 6.885959 1 Li s 131 5.431193 7 Li s - 127 -5.118550 7 Li s 73 4.690513 5 Li s - 69 -4.558571 5 Li s 102 -2.602248 6 Li s - - Vector 57 Occ=0.000000D+00 E= 7.409717D-02 - MO Center= -4.0D-01, 3.9D-01, -1.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.324499 1 Li s 33 -3.858727 2 H s - 53 -3.645757 4 H s 14 -2.749109 1 Li s - 13 2.508462 1 Li pz 131 2.419226 7 Li s - 150 2.261925 8 H s 43 -2.189506 3 H s - 69 1.669018 5 Li s 98 -1.576378 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.493293D-02 - MO Center= -6.7D-01, -1.7D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.192541 5 Li s 73 -7.134107 5 Li s - 127 -6.835017 7 Li s 131 6.259783 7 Li s - 11 -5.179702 1 Li px 13 4.692002 1 Li pz - 15 2.875436 1 Li px 70 -2.785754 5 Li px - 17 -2.694546 1 Li pz 130 2.576625 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.911878D-02 - MO Center= 2.1D-01, 6.7D-01, 2.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.758340 6 Li s 53 8.263495 4 H s - 33 7.813111 2 H s 98 -3.877953 6 Li s - 73 -3.265115 5 Li s 131 -3.269466 7 Li s - 10 -2.662994 1 Li s 43 -2.556603 3 H s - 69 -2.527315 5 Li s 127 -2.501817 7 Li s - - Vector 60 Occ=0.000000D+00 E= 9.013929D-02 - MO Center= -2.6D-01, -1.3D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.293858 2 H s 53 -10.803418 4 H s - 69 9.262676 5 Li s 127 -9.295117 7 Li s - 13 4.585302 1 Li pz 11 -4.442693 1 Li px - 97 -2.472964 6 Li pz 95 2.460453 6 Li px - 130 2.236956 7 Li pz 70 -2.179556 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.905067D-02 - MO Center= -7.1D-01, -1.5D+00, -5.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.699724 7 Li dyz 84 0.665576 5 Li dxy - 25 -0.506685 1 Li dxy 28 0.458760 1 Li dyz - 102 0.442946 6 Li s 113 0.375721 6 Li dxy - 67 0.328879 5 Li py 125 -0.307142 7 Li py - 116 -0.302927 6 Li dyz 144 -0.281893 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 1.005112D-01 - MO Center= 9.1D-02, -2.4D-01, -2.4D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.582410 6 Li s 150 -2.026034 8 H s - 43 1.612052 3 H s 73 -1.543463 5 Li s - 131 -1.297683 7 Li s 10 -1.238435 1 Li s - 98 1.174559 6 Li s 149 1.172073 8 H s - 42 -0.957887 3 H s 69 0.943668 5 Li s - - Vector 63 Occ=0.000000D+00 E= 1.250792D-01 - MO Center= -7.1D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.981158 4 H s 33 5.675672 2 H s - 10 -2.512780 1 Li s 94 -2.429671 6 Li s - 102 -2.319820 6 Li s 98 -2.062707 6 Li s - 97 1.657969 6 Li pz 68 -1.619683 5 Li pz - 95 1.598693 6 Li px 124 -1.526776 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290428D-01 - MO Center= -3.9D-01, -1.4D+00, -3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.710975 2 H s 53 -6.283760 4 H s - 95 1.483395 6 Li px 13 -1.410647 1 Li pz - 97 -1.413394 6 Li pz 123 -1.305046 7 Li s - 11 1.297669 1 Li px 124 -1.239359 7 Li px - 65 1.216438 5 Li s 68 1.159039 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421813D-01 - MO Center= -7.1D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.730877 1 Li s 53 3.097523 4 H s - 33 2.878656 2 H s 10 -2.026112 1 Li s - 102 -1.729009 6 Li s 98 -1.001824 6 Li s - 131 -0.951145 7 Li s 73 -0.851681 5 Li s - 13 -0.720740 1 Li pz 11 -0.709852 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.526516D-01 - MO Center= -6.5D-01, -1.6D+00, -7.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.499071 6 Li s 73 -1.235413 5 Li s - 131 -1.221628 7 Li s 14 -0.901483 1 Li s - 84 -0.865185 5 Li dxy 145 -0.845592 7 Li dyz - 103 -0.547426 6 Li px 105 -0.537308 6 Li pz - 98 0.418807 6 Li s 86 -0.385759 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774263D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.827155 6 Li s 73 -0.979630 5 Li s - 87 -0.946656 5 Li dyz 131 -0.932130 7 Li s - 142 -0.915166 7 Li dxy 14 -0.786261 1 Li s - 145 0.727655 7 Li dyz 84 0.705632 5 Li dxy - 116 -0.452861 6 Li dyz 113 -0.435860 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.871650D-01 - MO Center= 1.9D-01, -1.1D+00, 1.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.033727 6 Li dyz 113 1.023320 6 Li dxy - 142 0.684906 7 Li dxy 87 -0.655484 5 Li dyz - 85 0.311052 5 Li dxz 144 0.305062 7 Li dyy - 86 -0.298847 5 Li dyy 143 -0.299726 7 Li dxz - 117 0.296005 6 Li dzz 112 -0.284339 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.001972D-01 - MO Center= -2.5D-01, -1.3D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.274747 7 Li s 69 2.206089 5 Li s - 33 -1.848557 2 H s 53 -1.808895 4 H s - 94 1.556277 6 Li s 14 -1.162644 1 Li s - 143 -1.089695 7 Li dxz 85 -1.043072 5 Li dxz - 10 -0.980753 1 Li s 95 -0.955008 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.139356D-01 - MO Center= -2.9D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.687797 2 H s 53 12.276931 4 H s - 98 -11.035018 6 Li s 14 -4.978510 1 Li s - 94 -3.870146 6 Li s 6 -3.020649 1 Li s - 102 2.952523 6 Li s 123 -2.631384 7 Li s - 65 -2.536097 5 Li s 69 -2.465965 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.238248D-01 - MO Center= 3.7D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.202141 1 Li s 98 -4.692839 6 Li s - 131 -2.708105 7 Li s 73 -2.109858 5 Li s - 33 1.887191 2 H s 32 1.623249 2 H s - 53 1.591746 4 H s 69 1.365964 5 Li s - 52 1.340445 4 H s 127 1.176751 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309424D-01 - MO Center= -5.9D-01, -1.6D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.474723 5 Li s 131 -9.056643 7 Li s - 15 -5.613785 1 Li px 17 5.632633 1 Li pz - 74 -1.848453 5 Li px 134 1.805717 7 Li pz - 127 -1.457237 7 Li s 69 1.388541 5 Li s - 52 -1.331475 4 H s 32 1.145017 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413755D-01 - MO Center= -5.9D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.281550 4 H s 33 5.092913 2 H s - 69 2.405400 5 Li s 127 -2.399679 7 Li s - 32 1.524294 2 H s 52 -1.469019 4 H s - 97 -1.193506 6 Li pz 95 1.131347 6 Li px - 128 -1.118471 7 Li px 68 1.107315 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.658030D-01 - MO Center= -1.3D-01, -1.3D+00, -1.7D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.413850 6 Li s 14 -1.312565 1 Li s - 113 -1.143125 6 Li dxy 116 -1.083561 6 Li dyz - 25 -1.018901 1 Li dxy 28 -0.997045 1 Li dyz - 26 0.806368 1 Li dxz 27 -0.808882 1 Li dyy - 53 -0.769364 4 H s 115 -0.713624 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.761371D-01 - MO Center= -9.2D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.930390 2 H s 53 -1.923174 4 H s - 52 -1.287319 4 H s 28 1.267481 1 Li dyz - 25 -1.199140 1 Li dxy 32 1.141991 2 H s - 145 1.019611 7 Li dyz 84 -1.003364 5 Li dxy - 87 0.858087 5 Li dyz 142 -0.825703 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787511D-01 - MO Center= -7.0D-01, -1.5D+00, -6.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.287693 2 H s 53 -8.132825 4 H s - 32 5.206828 2 H s 52 -5.018678 4 H s - 97 -2.976429 6 Li pz 95 2.835472 6 Li px - 131 -2.494373 7 Li s 124 -2.425791 7 Li px - 68 2.365948 5 Li pz 9 -2.342657 1 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.882245D-01 - MO Center= -3.6D-01, -1.4D+00, -4.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.882785 4 H s 33 5.790360 2 H s - 32 4.901343 2 H s 52 4.892059 4 H s - 10 -4.627200 1 Li s 94 -4.476792 6 Li s - 123 -3.002180 7 Li s 65 -2.897491 5 Li s - 124 -2.792416 7 Li px 68 -2.775509 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.991569D-01 - MO Center= -8.9D-02, -1.2D+00, -1.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.181155 1 Li s 102 -11.817552 6 Li s - 10 -4.951995 1 Li s 6 -4.588466 1 Li s - 94 4.455360 6 Li s 7 -3.985095 1 Li px - 95 -3.875111 6 Li px 9 -3.741472 1 Li pz - 97 -3.696799 6 Li pz 73 -3.244493 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157206D-01 - MO Center= -5.1D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.297493 4 H s 33 10.079505 2 H s - 69 6.678254 5 Li s 127 -6.582476 7 Li s - 52 -5.348947 4 H s 32 5.173590 2 H s - 65 4.225946 5 Li s 123 -4.166224 7 Li s - 68 3.778412 5 Li pz 97 -3.739912 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.425958D-01 - MO Center= -3.1D-01, -3.0D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.600004 1 Li s 73 -5.266693 5 Li s - 131 -5.160340 7 Li s 65 3.472800 5 Li s - 123 3.426248 7 Li s 33 -3.079473 2 H s - 53 -3.048621 4 H s 69 2.973774 5 Li s - 127 2.957886 7 Li s 10 -2.759389 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.582007D-01 - MO Center= -2.3D-01, 5.9D-02, -2.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.507938 6 Li s 73 -4.584534 5 Li s - 131 -4.180863 7 Li s 33 -2.680593 2 H s - 53 -2.617864 4 H s 10 -2.051744 1 Li s - 6 -1.795227 1 Li s 14 1.785541 1 Li s - 94 -1.777103 6 Li s 69 1.723983 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.652827D-01 - MO Center= -4.9D-02, 1.2D+00, -7.6D-02, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.624277 6 Li s 131 -4.853433 7 Li s - 73 -4.783152 5 Li s 33 3.876047 2 H s - 53 3.810014 4 H s 14 -3.473558 1 Li s - 98 -2.509153 6 Li s 103 -2.225146 6 Li px - 105 -2.190277 6 Li pz 42 1.264372 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746257D-01 - MO Center= -3.5D-01, -1.4D+00, -4.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.224032 1 Li s 73 -3.383364 5 Li s - 131 -3.343735 7 Li s 94 -2.908676 6 Li s - 98 -1.888278 6 Li s 102 1.574565 6 Li s - 10 1.514494 1 Li s 115 1.342374 6 Li dyy - 66 -1.220434 5 Li px 126 -1.208385 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818493D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.297789 5 Li s 131 -12.319045 7 Li s - 33 5.602892 2 H s 53 -5.598574 4 H s - 17 5.310169 1 Li pz 15 -5.254510 1 Li px - 123 2.421100 7 Li s 65 -2.360015 5 Li s - 32 2.210643 2 H s 52 -2.184558 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881819D-01 - MO Center= 2.2D-01, -1.0D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.329258 6 Li s 96 -1.050147 6 Li py - 92 0.907237 6 Li py 131 -0.896004 7 Li s - 100 0.654788 6 Li py 125 -0.594443 7 Li py - 67 -0.525085 5 Li py 121 0.522837 7 Li py - 63 0.490143 5 Li py 95 0.480236 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.901189D-01 - MO Center= -6.1D-01, -1.4D+00, -3.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.929488 6 Li s 14 -2.559545 1 Li s - 94 -1.299919 6 Li s 53 -1.138846 4 H s - 33 -1.101175 2 H s 126 1.088385 7 Li pz - 66 1.026692 5 Li px 17 -0.902077 1 Li pz - 115 0.700095 6 Li dyy 10 0.684528 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.935807D-01 - MO Center= 1.3D-01, -1.1D+00, 1.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.535511 2 H s 53 -2.251853 4 H s - 131 -1.167219 7 Li s 73 1.154706 5 Li s - 13 -0.935189 1 Li pz 11 0.871806 1 Li px - 31 0.723508 2 H s 51 -0.718475 4 H s - 88 0.694312 5 Li dzz 101 -0.697515 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096269D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.165042 7 Li py 121 -0.976475 7 Li py - 129 -0.837179 7 Li py 53 0.762515 4 H s - 97 0.681390 6 Li pz 92 0.660804 6 Li py - 95 0.661235 6 Li px 33 0.656138 2 H s - 96 -0.622133 6 Li py 100 0.624229 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.099288D-01 - MO Center= 1.1D+00, -1.5D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.278879 5 Li py 63 -1.036039 5 Li py - 71 -0.849086 5 Li py 33 0.675930 2 H s - 28 0.574707 1 Li dyz 95 0.557637 6 Li px - 125 -0.522671 7 Li py 68 -0.477315 5 Li pz - 92 0.432841 6 Li py 66 -0.424981 5 Li px - - Vector 90 Occ=0.000000D+00 E= 4.136563D-01 - MO Center= 1.3D-01, -1.2D+00, 9.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.445904 2 H s 53 4.206700 4 H s - 26 3.160153 1 Li dxz 95 2.952653 6 Li px - 97 2.781025 6 Li pz 112 -2.558329 6 Li dxx - 7 2.527495 1 Li px 9 2.537213 1 Li pz - 117 -2.478781 6 Li dzz 102 -2.281657 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322392D-01 - MO Center= -1.9D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.835059 4 H s 33 5.467491 2 H s - 97 -3.220124 6 Li pz 95 2.971486 6 Li px - 52 -2.831882 4 H s 32 2.736841 2 H s - 69 2.567828 5 Li s 73 -2.516887 5 Li s - 131 2.522130 7 Li s 127 -2.477789 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.474014D-01 - MO Center= -5.0D-01, -8.1D-01, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.914595 2 H s 53 6.650201 4 H s - 98 -4.297120 6 Li s 26 -4.023057 1 Li dxz - 68 -3.276201 5 Li pz 124 -3.222232 7 Li px - 88 -3.008215 5 Li dzz 141 -2.942816 7 Li dxx - 83 -2.654181 5 Li dxx 146 -2.641181 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530197D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.715761 1 Li py 33 -1.381144 2 H s - 53 -1.242039 4 H s 4 -1.210151 1 Li py - 12 -1.158740 1 Li py 98 0.895425 6 Li s - 16 0.735809 1 Li py 124 0.679908 7 Li px - 68 0.670294 5 Li pz 26 0.579846 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.596071D-01 - MO Center= 8.3D-01, 4.1D+00, 8.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.303607 7 Li s 73 1.291251 5 Li s - 7 0.925414 1 Li px 9 -0.914292 1 Li pz - 52 -0.812676 4 H s 32 0.665642 2 H s - 13 0.459156 1 Li pz 126 -0.437583 7 Li pz - 11 -0.434667 1 Li px 53 -0.403980 4 H s - - Vector 95 Occ=0.000000D+00 E= 4.734422D-01 - MO Center= -9.1D-01, -1.5D+00, -8.6D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.097026 5 Li s 131 -6.993693 7 Li s - 52 5.333976 4 H s 32 -5.231925 2 H s - 53 5.115792 4 H s 69 -5.094243 5 Li s - 127 4.968257 7 Li s 33 -4.856599 2 H s - 9 4.217388 1 Li pz 7 -3.932362 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.914267D-01 - MO Center= -2.4D-01, -9.8D-02, -2.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.321138 1 Li dxx 29 3.243240 1 Li dzz - 7 2.607515 1 Li px 95 2.599373 6 Li px - 102 2.294976 6 Li s 97 2.278736 6 Li pz - 9 2.201068 1 Li pz 6 -1.932210 1 Li s - 112 -1.908048 6 Li dxx 33 1.890070 2 H s - - Vector 97 Occ=0.000000D+00 E= 5.100636D-01 - MO Center= 4.6D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.607163 6 Li s 33 -5.276586 2 H s - 53 -5.206099 4 H s 94 2.474705 6 Li s - 99 -1.814482 6 Li px 101 -1.776384 6 Li pz - 124 1.728021 7 Li px 68 1.717057 5 Li pz - 141 1.638801 7 Li dxx 88 1.622743 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781683D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436816 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780975D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586972 5 Li s 61 0.436795 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771941D+00 - MO Center= 8.7D-01, -7.2D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434272 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751599D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432846 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418454D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246462 3 H s 148 0.247099 8 H s - 102 0.207235 6 Li s 42 0.197643 3 H s - 40 0.182319 3 H s 147 0.181810 8 H s - 149 0.180325 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899271D-01 - MO Center= -1.1D-01, -1.3D+00, -7.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.353312 2 H s 52 0.343254 4 H s - 31 0.167534 2 H s 51 0.163453 4 H s - 6 0.162467 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628834D-01 - MO Center= -6.0D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.374834 4 H s 32 0.367537 2 H s - 51 -0.187492 4 H s 31 0.183876 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580264D-01 - MO Center= -1.5D+00, -1.8D+00, -4.0D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.498839 7 Li s 123 0.456173 7 Li s - 69 0.418701 5 Li s 65 0.375610 5 Li s - 102 -0.325329 6 Li s 131 0.252333 7 Li s - 33 -0.233782 2 H s 124 -0.197031 7 Li px - 53 -0.186946 4 H s 68 -0.160288 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549774D-01 - MO Center= -3.5D-01, -1.7D+00, -1.5D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.551419 5 Li s 131 -0.510053 7 Li s - 65 0.452978 5 Li s 69 0.443037 5 Li s - 123 -0.375793 7 Li s 127 -0.358938 7 Li s - 53 -0.247194 4 H s 17 0.242146 1 Li pz - 15 -0.230992 1 Li px 68 -0.224054 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.445105D-01 - MO Center= 1.5D+00, -5.1D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.668812 6 Li s 14 -0.552102 1 Li s - 102 0.340545 6 Li s 94 0.321563 6 Li s - 10 -0.198359 1 Li s 6 -0.196225 1 Li s - 101 0.164215 6 Li pz 99 0.160586 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249703D-01 - MO Center= -2.5D-01, -1.8D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.491681 6 Li s 14 -0.413066 1 Li s - 98 -0.347533 6 Li s 100 0.325625 6 Li py - 33 0.229867 2 H s 53 0.221981 4 H s - 129 0.198908 7 Li py 71 0.191922 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.225792D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.004355 1 Li s 10 0.945651 1 Li s - 73 -0.425767 5 Li s 131 -0.399247 7 Li s - 53 -0.232080 4 H s 33 -0.224563 2 H s - 6 0.184225 1 Li s 130 -0.179436 7 Li pz - 70 -0.178099 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081403D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.595924 2 H s 53 -0.586128 4 H s - 101 -0.459763 6 Li pz 99 0.454122 6 Li px - 73 -0.331381 5 Li s 131 0.332544 7 Li s - 70 0.310869 5 Li px 130 -0.309478 7 Li pz - 105 -0.196645 6 Li pz 103 0.192599 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036361D-01 - MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.462058 5 Li py 129 -0.464354 7 Li py - 131 -0.265483 7 Li s 73 0.244466 5 Li s - 67 0.181452 5 Li py 125 -0.180552 7 Li py - 70 -0.153284 5 Li px - - Vector 15 Occ=0.000000D+00 E=-8.950886D-02 - MO Center= 1.4D-01, -6.9D-01, 1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.250473 6 Li s 53 -1.449403 4 H s - 33 -1.435341 2 H s 14 -0.835584 1 Li s - 98 0.781052 6 Li s 100 -0.660058 6 Li py - 43 0.619051 3 H s 150 -0.557494 8 H s - 127 0.542115 7 Li s 69 0.533794 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.536115D-02 - MO Center= 4.8D-01, -8.9D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.546125 1 Li s 102 -1.149615 6 Li s - 100 -0.964971 6 Li py 98 0.951670 6 Li s - 12 0.392673 1 Li py 73 -0.369287 5 Li s - 104 -0.349064 6 Li py 131 -0.332068 7 Li s - 10 -0.315389 1 Li s 128 -0.286987 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.683625D-02 - MO Center= 3.7D-01, -8.9D-01, 4.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.671550 7 Li s 73 -2.142813 5 Li s - 53 1.506379 4 H s 33 -1.374901 2 H s - 17 -1.248759 1 Li pz 15 1.072502 1 Li px - 101 0.876784 6 Li pz 99 -0.776975 6 Li px - 134 -0.691573 7 Li pz 127 0.627136 7 Li s - - Vector 18 Occ=0.000000D+00 E=-7.665377D-02 - MO Center= 1.8D-01, 1.4D-01, 1.2D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.891782 1 Li s 73 -2.900346 5 Li s - 131 -2.285402 7 Li s 43 1.078549 3 H s - 150 -1.043294 8 H s 15 0.896185 1 Li px - 33 -0.676993 2 H s 76 -0.628744 5 Li pz - 98 0.626546 6 Li s 17 0.606589 1 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.116105D-02 - MO Center= 8.6D-02, 4.8D-01, 4.3D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.161900 6 Li s 73 -1.656440 5 Li s - 131 -1.663455 7 Li s 14 0.853613 1 Li s - 12 -0.650359 1 Li py 150 0.629523 8 H s - 98 -0.534200 6 Li s 76 -0.504418 5 Li pz - 132 -0.504546 7 Li px 103 -0.493071 6 Li px - - Vector 20 Occ=0.000000D+00 E=-6.707068D-02 - MO Center= 8.9D-01, -3.5D-01, 8.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.278946 6 Li s 131 -1.006804 7 Li s - 73 -0.977891 5 Li s 12 0.928134 1 Li py - 98 -0.764754 6 Li s 150 0.764254 8 H s - 43 -0.584607 3 H s 14 0.551131 1 Li s - 16 0.526340 1 Li py 71 -0.473423 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.049043D-02 - MO Center= 7.6D-02, -1.6D+00, 9.8D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.463732 1 Li s 102 -2.872993 6 Li s - 53 -1.661455 4 H s 33 -1.653144 2 H s - 98 1.610651 6 Li s 43 -1.180694 3 H s - 150 0.926536 8 H s 105 0.711688 6 Li pz - 103 0.689320 6 Li px 15 0.627004 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596044D-02 - MO Center= 2.3D-01, -8.7D-01, 4.7D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.751822 7 Li s 73 7.598209 5 Li s - 105 1.761765 6 Li pz 103 -1.752861 6 Li px - 132 -1.593895 7 Li px 76 1.581024 5 Li pz - 69 1.522835 5 Li s 127 -1.495853 7 Li s - 17 1.446438 1 Li pz 15 -1.389471 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.428569D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.361824 5 Li s 131 1.469974 7 Li s - 14 -1.416617 1 Li s 102 -1.411052 6 Li s - 15 -0.570387 1 Li px 127 -0.488739 7 Li s - 33 0.357012 2 H s 53 0.352858 4 H s - 65 -0.350581 5 Li s 10 0.345197 1 Li s - - Vector 24 Occ=0.000000D+00 E=-4.962834D-02 - MO Center= -1.3D+00, -1.8D+00, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.402275 5 Li s 131 -9.403959 7 Li s - 15 -2.885605 1 Li px 17 2.778419 1 Li pz - 76 2.216245 5 Li pz 132 -2.179572 7 Li px - 127 -1.815001 7 Li s 69 1.730002 5 Li s - 134 1.638055 7 Li pz 74 -1.522551 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.923450D-02 - MO Center= -4.4D-01, -8.9D-01, -6.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.802263 1 Li s 102 -3.741131 6 Li s - 150 1.766095 8 H s 43 -1.677376 3 H s - 10 -1.365688 1 Li s 17 0.981350 1 Li pz - 131 -0.919382 7 Li s 104 0.789517 6 Li py - 15 0.645963 1 Li px 69 0.592541 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.640848D-02 - MO Center= -8.6D-02, -5.4D-01, 1.8D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.147171 1 Li s 131 -8.932414 7 Li s - 102 -5.513351 6 Li s 73 -3.213298 5 Li s - 10 3.108342 1 Li s 17 2.667653 1 Li pz - 134 1.989802 7 Li pz 150 1.934154 8 H s - 43 -1.789042 3 H s 132 -1.559250 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.600687D-02 - MO Center= 7.1D-01, -1.2D+00, 2.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.983535 5 Li s 131 -17.784544 7 Li s - 15 -6.669669 1 Li px 17 6.245062 1 Li pz - 74 -3.319430 5 Li px 14 -2.942834 1 Li s - 76 2.829285 5 Li pz 134 2.816089 7 Li pz - 103 -2.531079 6 Li px 105 2.452546 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.311996D-02 - MO Center= -8.7D-01, -1.2D+00, -7.4D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.307611 7 Li s 73 7.089682 5 Li s - 17 2.939276 1 Li pz 15 -2.910422 1 Li px - 134 1.694735 7 Li pz 74 -1.636725 5 Li px - 133 -0.947649 7 Li py 75 0.892233 5 Li py - 132 -0.649406 7 Li px 76 0.629201 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.116300D-02 - MO Center= -3.1D-01, 2.7D-01, -3.4D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.141855 1 Li s 102 -31.217229 6 Li s - 103 5.571277 6 Li px 105 5.469529 6 Li pz - 10 5.061779 1 Li s 15 4.575812 1 Li px - 17 4.484325 1 Li pz 16 3.557822 1 Li py - 73 -3.055932 5 Li s 98 -3.062403 6 Li s - - Vector 30 Occ=0.000000D+00 E=-3.654498D-02 - MO Center= -3.0D-01, -5.5D-01, -2.9D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.640181 1 Li s 73 -10.193749 5 Li s - 131 -10.098904 7 Li s 10 2.772068 1 Li s - 76 -2.055541 5 Li pz 132 -2.021996 7 Li px - 102 1.675734 6 Li s 43 1.660067 3 H s - 74 1.648757 5 Li px 127 -1.633407 7 Li s - - Vector 31 Occ=0.000000D+00 E=-3.441271D-02 - MO Center= -4.0D-01, -2.4D+00, -4.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.996180 1 Li s 102 -25.608921 6 Li s - 98 -5.883947 6 Li s 15 4.184575 1 Li px - 17 3.867064 1 Li pz 104 3.576008 6 Li py - 103 3.492373 6 Li px 105 3.395454 6 Li pz - 10 2.357701 1 Li s 16 2.235007 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.238595D-02 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.350623 6 Li s 73 -13.006243 5 Li s - 131 -12.728972 7 Li s 14 6.850711 1 Li s - 76 -4.513244 5 Li pz 132 -4.466098 7 Li px - 103 -2.688213 6 Li px 105 -2.623612 6 Li pz - 104 -1.749718 6 Li py 98 -1.552946 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.820357D-02 - MO Center= -6.3D-01, -1.3D+00, -7.4D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.273554 1 Li s 102 -7.364595 6 Li s - 16 -3.644158 1 Li py 15 2.805389 1 Li px - 75 2.488064 5 Li py 133 2.405659 7 Li py - 73 -2.218596 5 Li s 17 2.009377 1 Li pz - 105 1.466779 6 Li pz 103 1.361136 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.751585D-02 - MO Center= 8.0D-01, -8.8D-01, 8.2D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.280662 7 Li s 73 7.986474 5 Li s - 17 6.890639 1 Li pz 15 -6.650903 1 Li px - 103 4.728192 6 Li px 105 -4.663758 6 Li pz - 134 4.245440 7 Li pz 74 -4.173009 5 Li px - 33 -1.757910 2 H s 53 1.441344 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.614601D-02 - MO Center= 7.5D-01, -9.2D-01, 1.6D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.894256 6 Li s 73 -8.520285 5 Li s - 98 -7.525614 6 Li s 14 -6.514734 1 Li s - 131 4.942760 7 Li s 33 4.804908 2 H s - 53 4.347941 4 H s 105 -3.451080 6 Li pz - 17 -3.398591 1 Li pz 10 3.213989 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.559775D-02 - MO Center= -1.3D+00, -2.3D+00, -2.0D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.372061 5 Li s 131 -51.627790 7 Li s - 17 20.707570 1 Li pz 15 -20.602959 1 Li px - 134 8.163966 7 Li pz 74 -8.027750 5 Li px - 76 7.860097 5 Li pz 132 -7.724582 7 Li px - 103 -3.811894 6 Li px 105 2.975783 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.401705D-02 - MO Center= 9.1D-02, -1.4D+00, 2.6D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.581761 1 Li s 131 -19.724905 7 Li s - 73 -17.906065 5 Li s 102 -6.897762 6 Li s - 134 4.942910 7 Li pz 10 -4.529263 1 Li s - 74 4.532530 5 Li px 132 -3.551463 7 Li px - 76 -3.434001 5 Li pz 17 3.156604 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.205341D-02 - MO Center= -1.2D+00, -2.1D+00, -1.3D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.702295 6 Li s 73 -19.011293 5 Li s - 131 -17.748997 7 Li s 14 11.184851 1 Li s - 74 4.746188 5 Li px 134 4.569277 7 Li pz - 103 -4.287053 6 Li px 105 -4.251102 6 Li pz - 17 -3.731774 1 Li pz 76 -3.545382 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.826279D-02 - MO Center= -1.1D+00, -1.8D+00, -1.2D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.703720 5 Li s 131 -77.100545 7 Li s - 17 40.774301 1 Li pz 15 -40.124928 1 Li px - 74 -15.147103 5 Li px 134 15.017305 7 Li pz - 76 6.474768 5 Li pz 132 -6.011614 7 Li px - 75 -2.652082 5 Li py 133 2.560404 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.093877D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.125477 7 Li s 73 24.855491 5 Li s - 17 13.844553 1 Li pz 15 -13.510750 1 Li px - 69 6.040105 5 Li s 127 -5.903382 7 Li s - 13 4.704028 1 Li pz 11 -4.669461 1 Li px - 134 3.818357 7 Li pz 74 -3.698634 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.249382D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.754071 1 Li s 73 -15.137013 5 Li s - 131 -13.840191 7 Li s 98 6.032244 6 Li s - 10 -4.482044 1 Li s 102 -3.563696 6 Li s - 15 3.216685 1 Li px 74 3.064122 5 Li px - 76 -3.010696 5 Li pz 134 2.904937 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.525629D-04 - MO Center= -1.4D-01, -2.0D+00, -7.9D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.515678 1 Li s 131 -2.811066 7 Li s - 73 -2.765766 5 Li s 16 1.382108 1 Li py - 98 0.842574 6 Li s 12 -0.804156 1 Li py - 104 0.805805 6 Li py 100 -0.713994 6 Li py - 150 -0.687817 8 H s 129 -0.652175 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.450276D-03 - MO Center= -9.3D-01, -1.0D+00, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.435500 1 Li s 102 -9.554634 6 Li s - 10 3.668892 1 Li s 98 2.653469 6 Li s - 33 -2.028116 2 H s 53 -2.037333 4 H s - 105 1.725433 6 Li pz 103 1.614334 6 Li px - 73 -1.548139 5 Li s 72 -1.428582 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247963D-02 - MO Center= -6.9D-01, -1.8D+00, -7.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.725286 7 Li s 73 -1.439789 5 Li s - 129 -1.401726 7 Li py 71 1.365587 5 Li py - 17 -1.176140 1 Li pz 14 -1.002754 1 Li s - 15 0.949225 1 Li px 67 -0.923148 5 Li py - 125 0.920324 7 Li py 75 -0.804147 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304921D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.334120 5 Li s 131 -16.267182 7 Li s - 17 12.865159 1 Li pz 15 -12.326679 1 Li px - 134 3.695860 7 Li pz 74 -3.650302 5 Li px - 103 3.396315 6 Li px 69 3.172789 5 Li s - 127 -3.119974 7 Li s 105 -3.069470 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.561665D-02 - MO Center= 2.1D-01, -1.0D-01, 2.6D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.190394 1 Li s 102 -17.467193 6 Li s - 73 -10.286481 5 Li s 131 -10.327651 7 Li s - 15 4.148618 1 Li px 17 4.003139 1 Li pz - 98 -3.988456 6 Li s 105 3.512769 6 Li pz - 103 3.450416 6 Li px 127 3.416283 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.845399D-02 - MO Center= 8.8D-02, 9.2D-01, 1.3D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 28.864748 6 Li s 131 -20.952000 7 Li s - 73 -20.267993 5 Li s 14 13.480785 1 Li s - 132 -4.354213 7 Li px 76 -4.318966 5 Li pz - 103 -4.261675 6 Li px 105 -4.116828 6 Li pz - 134 3.162169 7 Li pz 74 2.994156 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.170489D-02 - MO Center= -7.1D-01, -1.5D+00, -8.0D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 38.975827 6 Li s 14 -31.662727 1 Li s - 98 -9.038928 6 Li s 10 6.114105 1 Li s - 105 -5.939439 6 Li pz 103 -5.904207 6 Li px - 17 -5.013815 1 Li pz 15 -4.972474 1 Li px - 73 -4.178688 5 Li s 131 -3.697011 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.704065D-02 - MO Center= 2.1D-01, -1.4D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.540608 6 Li s 131 -7.298161 7 Li s - 73 -7.118731 5 Li s 105 -2.232087 6 Li pz - 103 -2.154024 6 Li px 104 -2.046187 6 Li py - 76 -1.917671 5 Li pz 132 -1.858932 7 Li px - 14 -1.507616 1 Li s 16 -1.391519 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.950906D-02 - MO Center= -4.4D-01, -1.5D+00, -4.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.920364 5 Li s 131 -25.535201 7 Li s - 15 -9.492991 1 Li px 17 9.526772 1 Li pz - 69 -5.122072 5 Li s 127 5.062588 7 Li s - 76 4.165363 5 Li pz 132 -4.080489 7 Li px - 74 -3.152970 5 Li px 134 3.147561 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.161646D-02 - MO Center= -9.6D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.957672 5 Li s 131 -45.245020 7 Li s - 17 22.335867 1 Li pz 15 -22.002461 1 Li px - 74 -8.619177 5 Li px 134 8.642531 7 Li pz - 69 -7.859122 5 Li s 127 7.805248 7 Li s - 13 -6.458141 1 Li pz 11 6.405151 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.116008D-02 - MO Center= -6.5D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.345112 1 Li py 16 -2.092910 1 Li py - 8 -1.254722 1 Li py 75 0.881384 5 Li py - 100 -0.878570 6 Li py 133 0.877530 7 Li py - 71 -0.834546 5 Li py 129 -0.820258 7 Li py - 13 -0.666723 1 Li pz 17 0.646028 1 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.420180D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.968254 1 Li s 73 -14.402875 5 Li s - 131 -13.691289 7 Li s 10 -5.084155 1 Li s - 98 -5.064894 6 Li s 74 3.561334 5 Li px - 33 3.522216 2 H s 53 3.511423 4 H s - 134 3.468123 7 Li pz 69 2.706340 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.319052D-02 - MO Center= -1.1D-01, -1.5D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.412751 4 H s 131 3.253544 7 Li s - 98 -2.570679 6 Li s 14 -2.474941 1 Li s - 69 -2.251347 5 Li s 10 2.054967 1 Li s - 33 1.054980 2 H s 17 -0.955309 1 Li pz - 15 0.916548 1 Li px 101 0.785491 6 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.716097D-02 - MO Center= -2.4D-01, -1.2D+00, 2.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -9.761144 6 Li s 33 9.653599 2 H s - 10 8.169946 1 Li s 14 -7.666502 1 Li s - 53 7.628977 4 H s 73 6.442024 5 Li s - 127 -5.022120 7 Li s 131 4.337851 7 Li s - 69 -3.881051 5 Li s 102 -2.831414 6 Li s - - Vector 56 Occ=0.000000D+00 E= 6.012885D-02 - MO Center= -3.1D-01, -1.3D+00, -4.9D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.627591 4 H s 131 -11.430551 7 Li s - 73 11.261234 5 Li s 33 11.110396 2 H s - 17 7.011882 1 Li pz 15 -6.782613 1 Li px - 69 6.546071 5 Li s 127 -6.141140 7 Li s - 72 2.528113 5 Li pz 128 -2.377230 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.078872D-02 - MO Center= -3.5D-01, 5.3D-02, -4.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.736616 2 H s 53 6.526253 4 H s - 10 -3.952788 1 Li s 14 2.899546 1 Li s - 127 -2.258010 7 Li s 69 -2.152045 5 Li s - 150 -2.002311 8 H s 43 1.986286 3 H s - 11 -1.846885 1 Li px 13 -1.718698 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.655948D-02 - MO Center= 2.0D-01, 6.7D-01, 2.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.465153 6 Li s 53 7.801971 4 H s - 33 7.406670 2 H s 131 -4.021846 7 Li s - 98 -3.522957 6 Li s 73 -3.439731 5 Li s - 69 -2.760931 5 Li s 43 -2.606096 3 H s - 127 -2.414202 7 Li s 10 -2.379326 1 Li s - - Vector 59 Occ=0.000000D+00 E= 8.414901D-02 - MO Center= -5.0D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.179060 2 H s 53 -6.799796 4 H s - 73 5.655508 5 Li s 131 -5.475251 7 Li s - 17 2.756543 1 Li pz 15 -2.739539 1 Li px - 124 -1.546516 7 Li px 123 -1.538143 7 Li s - 68 1.495875 5 Li pz 95 1.490837 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.177196D-02 - MO Center= -3.3D-01, -1.3D+00, -3.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -10.012823 7 Li s 69 9.882339 5 Li s - 33 7.600476 2 H s 53 -6.840183 4 H s - 13 6.193696 1 Li pz 11 -6.014716 1 Li px - 131 5.510251 7 Li s 73 -5.134323 5 Li s - 130 2.988379 7 Li pz 70 -2.917324 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.522851D-02 - MO Center= 4.7D-02, 3.8D-01, 4.7D-03, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.340257 6 Li s 53 -2.714763 4 H s - 69 2.548805 5 Li s 150 -2.520429 8 H s - 73 -2.259741 5 Li s 43 2.116005 3 H s - 98 1.940491 6 Li s 127 -1.707633 7 Li s - 149 1.498319 8 H s 11 -1.416201 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.007361D-01 - MO Center= -7.8D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.780769 7 Li dyz 84 0.760909 5 Li dxy - 28 0.379483 1 Li dyz 25 -0.372738 1 Li dxy - 143 0.310195 7 Li dxz 144 -0.306277 7 Li dyy - 86 0.296942 5 Li dyy 85 -0.288220 5 Li dxz - 113 0.274725 6 Li dxy 116 -0.273611 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261284D-01 - MO Center= 8.6D-02, -1.2D+00, 8.4D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.909990 2 H s 53 -3.918530 4 H s - 10 3.648916 1 Li s 94 1.974079 6 Li s - 102 1.801173 6 Li s 14 -1.479273 1 Li s - 95 -1.441401 6 Li px 97 -1.441584 6 Li pz - 68 1.222701 5 Li pz 124 1.180102 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338275D-01 - MO Center= -6.8D-01, -1.5D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.428561 4 H s 33 4.141881 2 H s - 11 2.613015 1 Li px 13 -2.610134 1 Li pz - 127 2.223040 7 Li s 69 -2.176713 5 Li s - 130 -1.102183 7 Li pz 70 1.079246 5 Li px - 65 1.014719 5 Li s 123 -0.986994 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401234D-01 - MO Center= -6.0D-01, -1.7D+00, -9.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.018215 2 H s 53 3.758313 4 H s - 10 -2.251636 1 Li s 14 1.450291 1 Li s - 98 -1.094189 6 Li s 13 -1.039271 1 Li pz - 94 -1.018446 6 Li s 69 -0.993685 5 Li s - 102 -0.896053 6 Li s 84 -0.830029 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.439232D-01 - MO Center= -7.3D-01, -1.6D+00, -8.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.931008 6 Li s 73 -1.420173 5 Li s - 131 -1.405337 7 Li s 14 -0.969286 1 Li s - 84 -0.762905 5 Li dxy 145 -0.748084 7 Li dyz - 53 -0.679944 4 H s 33 -0.632445 2 H s - 103 -0.611756 6 Li px 105 -0.600170 6 Li pz - - Vector 67 Occ=0.000000D+00 E= 1.672073D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.494077 6 Li s 73 -0.932253 5 Li s - 87 -0.908214 5 Li dyz 131 -0.899028 7 Li s - 142 -0.884141 7 Li dxy 145 0.766096 7 Li dyz - 84 0.750160 5 Li dxy 14 -0.540767 1 Li s - 43 -0.435633 3 H s 116 -0.410499 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.834601D-01 - MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.068765 6 Li dyz 113 1.057217 6 Li dxy - 142 0.682250 7 Li dxy 87 -0.659263 5 Li dyz - 117 0.318708 6 Li dzz 112 -0.292886 6 Li dxx - 144 0.282276 7 Li dyy 85 0.276197 5 Li dxz - 86 -0.277467 5 Li dyy 143 -0.276727 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.982940D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.396905 6 Li s 33 -2.374205 2 H s - 53 -2.295849 4 H s 102 -1.567687 6 Li s - 127 -1.548416 7 Li s 69 -1.494275 5 Li s - 99 -1.342129 6 Li px 101 -1.313693 6 Li pz - 14 1.234227 1 Li s 85 1.135682 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141390D-01 - MO Center= -2.9D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.540878 2 H s 53 12.061699 4 H s - 98 -9.298183 6 Li s 14 -5.552144 1 Li s - 94 -3.952723 6 Li s 127 -3.454252 7 Li s - 69 -3.346687 5 Li s 6 -2.850691 1 Li s - 123 -2.647467 7 Li s 65 -2.520860 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.243828D-01 - MO Center= 3.6D-01, -1.0D+00, 2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.847834 6 Li s 14 -4.469129 1 Li s - 33 -3.420697 2 H s 53 -3.013746 4 H s - 131 2.231204 7 Li s 73 2.129112 5 Li s - 32 -1.713719 2 H s 52 -1.478078 4 H s - 94 1.262519 6 Li s 114 -1.254504 6 Li dxz - - Vector 72 Occ=0.000000D+00 E= 2.346362D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.357754 5 Li s 131 -6.162540 7 Li s - 17 4.586034 1 Li pz 15 -4.523374 1 Li px - 69 2.846793 5 Li s 127 -2.839432 7 Li s - 53 -2.408739 4 H s 33 2.243853 2 H s - 52 -1.601516 4 H s 32 1.496722 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.457571D-01 - MO Center= -9.5D-01, -1.7D+00, -9.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.770646 4 H s 33 6.518740 2 H s - 73 -5.144083 5 Li s 131 5.072875 7 Li s - 69 2.782384 5 Li s 127 -2.781283 7 Li s - 15 2.027350 1 Li px 17 -2.025842 1 Li pz - 32 2.025866 2 H s 52 -1.918327 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.541216D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.486410 6 Li s 14 -1.230580 1 Li s - 113 -1.089356 6 Li dxy 28 -1.054127 1 Li dyz - 116 -1.055063 6 Li dyz 25 -1.037340 1 Li dxy - 26 0.827838 1 Li dxz 27 -0.810102 1 Li dyy - 115 -0.765458 6 Li dyy 98 0.758769 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764777D-01 - MO Center= -1.1D-01, -1.2D+00, -1.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.896511 1 Li s 94 5.314263 6 Li s - 33 -5.148603 2 H s 53 -5.064097 4 H s - 32 -5.014002 2 H s 52 -4.870652 4 H s - 102 -3.378206 6 Li s 95 -3.346489 6 Li px - 97 -3.275485 6 Li pz 124 3.204992 7 Li px - - Vector 76 Occ=0.000000D+00 E= 2.781716D-01 - MO Center= -9.8D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.957429 2 H s 53 -1.449009 4 H s - 28 1.297515 1 Li dyz 32 1.296764 2 H s - 25 -1.274178 1 Li dxy 145 0.957415 7 Li dyz - 52 -0.941882 4 H s 84 -0.932102 5 Li dxy - 142 -0.806262 7 Li dxy 87 0.768738 5 Li dyz - - Vector 77 Occ=0.000000D+00 E= 2.807915D-01 - MO Center= -7.9D-01, -1.7D+00, -8.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.156372 4 H s 33 8.961856 2 H s - 52 -5.847591 4 H s 32 5.712125 2 H s - 97 -3.457289 6 Li pz 69 3.324179 5 Li s - 127 -3.216174 7 Li s 95 3.147664 6 Li px - 68 3.111961 5 Li pz 124 -2.978915 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.998478D-01 - MO Center= -4.1D-01, -1.4D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.746461 1 Li s 102 -11.742951 6 Li s - 10 -5.619232 1 Li s 6 -4.811485 1 Li s - 7 -3.829801 1 Li px 9 -3.639907 1 Li pz - 95 -3.045140 6 Li px 94 2.986049 6 Li s - 97 -2.854694 6 Li pz 98 2.794404 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125236D-01 - MO Center= -6.1D-01, -1.6D+00, -6.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.858227 4 H s 33 6.789021 2 H s - 69 6.088706 5 Li s 127 -6.021065 7 Li s - 131 5.362044 7 Li s 73 -5.269156 5 Li s - 65 3.654363 5 Li s 123 -3.613568 7 Li s - 52 -3.427694 4 H s 32 3.351384 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315741D-01 - MO Center= -3.4D-01, -7.8D-01, -3.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.665576 1 Li s 73 -6.436855 5 Li s - 131 -6.396565 7 Li s 10 -2.694180 1 Li s - 65 2.509150 5 Li s 123 2.480785 7 Li s - 26 2.001930 1 Li dxz 127 1.842458 7 Li s - 69 1.818178 5 Li s 102 1.761020 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.615936D-01 - MO Center= 1.4D-01, 1.6D+00, 1.3D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.239983 6 Li s 14 -5.552169 1 Li s - 33 4.896756 2 H s 53 4.897190 4 H s - 131 -3.614906 7 Li s 73 -3.425399 5 Li s - 98 -3.259996 6 Li s 103 -2.239910 6 Li px - 105 -2.192359 6 Li pz 69 -1.541940 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.619787D-01 - MO Center= -4.5D-01, -1.2D+00, -3.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.848097 6 Li s 131 -2.792623 7 Li s - 14 2.133005 1 Li s 73 -1.996715 5 Li s - 53 -1.698116 4 H s 33 -1.284986 2 H s - 10 -1.120882 1 Li s 6 -1.065573 1 Li s - 127 0.993871 7 Li s 69 0.982309 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.627158D-01 - MO Center= -1.1D-02, 9.4D-02, 2.5D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.612496 5 Li s 102 -7.508396 6 Li s - 33 4.373231 2 H s 14 -2.685429 1 Li s - 17 2.429004 1 Li pz 10 1.949275 1 Li s - 15 -1.791055 1 Li px 6 1.595483 1 Li s - 76 1.603143 5 Li pz 127 -1.565107 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.641199D-01 - MO Center= -3.2D-01, -1.2D+00, -2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.993821 7 Li s 73 -10.592298 5 Li s - 53 7.782677 4 H s 33 -6.709676 2 H s - 15 5.568029 1 Li px 17 -5.439069 1 Li pz - 52 3.082188 4 H s 32 -2.913302 2 H s - 102 -2.770457 6 Li s 95 -2.483819 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715518D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.555476 1 Li s 10 2.434460 1 Li s - 94 -2.412960 6 Li s 102 -2.099537 6 Li s - 98 -2.026566 6 Li s 53 1.412047 4 H s - 6 1.202148 1 Li s 69 -1.138082 5 Li s - 33 1.104536 2 H s 127 -1.037645 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.732984D-01 - MO Center= -6.8D-01, -1.6D+00, -8.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.182286 5 Li py 125 -1.129604 7 Li py - 63 -0.845259 5 Li py 121 0.806500 7 Li py - 71 -0.724398 5 Li py 129 0.688143 7 Li py - 28 0.536631 1 Li dyz 25 -0.525276 1 Li dxy - 124 0.343799 7 Li px 66 -0.333317 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.867117D-01 - MO Center= -7.2D-01, -1.6D+00, -5.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.544425 6 Li s 53 -2.831490 4 H s - 33 -2.572043 2 H s 73 -1.977595 5 Li s - 94 -1.937174 6 Li s 131 -1.689533 7 Li s - 115 1.605682 6 Li dyy 117 1.549449 6 Li dzz - 112 1.499579 6 Li dxx 69 1.233091 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890703D-01 - MO Center= 9.0D-02, -1.2D+00, -7.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.937416 2 H s 53 -2.502171 4 H s - 13 -0.943834 1 Li pz 11 0.847032 1 Li px - 31 0.702250 2 H s 51 -0.689962 4 H s - 99 0.619388 6 Li px 101 -0.611117 6 Li pz - 66 -0.603980 5 Li px 112 -0.602896 6 Li dxx - - Vector 89 Occ=0.000000D+00 E= 3.932245D-01 - MO Center= 6.6D-01, -7.2D-01, 6.3D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.442981 6 Li py 92 -1.108191 6 Li py - 102 -1.079925 6 Li s 100 -1.021851 6 Li py - 131 0.563846 7 Li s 104 0.559968 6 Li py - 95 -0.500264 6 Li px 73 0.471671 5 Li s - 97 -0.447040 6 Li pz 8 -0.434222 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126355D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.663792 1 Li py 12 -1.226209 1 Li py - 4 -1.181683 1 Li py 16 0.778326 1 Li py - 7 -0.438418 1 Li px 9 -0.399152 1 Li pz - 75 -0.389028 5 Li py 133 -0.387067 7 Li py - 11 0.366332 1 Li px 71 0.366041 5 Li py - - Vector 91 Occ=0.000000D+00 E= 4.151934D-01 - MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.910804 2 H s 53 5.638923 4 H s - 98 -3.419310 6 Li s 95 2.740714 6 Li px - 97 2.565015 6 Li pz 124 -2.202627 7 Li px - 68 -2.161032 5 Li pz 141 -2.131420 7 Li dxx - 88 -2.116453 5 Li dzz 14 2.022093 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255685D-01 - MO Center= -1.6D-01, -1.2D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.529742 4 H s 33 5.077437 2 H s - 97 -3.121679 6 Li pz 95 2.991295 6 Li px - 52 -2.824041 4 H s 32 2.669774 2 H s - 69 2.279682 5 Li s 131 2.263382 7 Li s - 73 -2.189243 5 Li s 127 -2.198333 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.435790D-01 - MO Center= -5.7D-01, -1.1D+00, -5.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.770291 2 H s 53 5.490013 4 H s - 26 -5.175631 1 Li dxz 98 -3.981367 6 Li s - 68 -2.972592 5 Li pz 124 -2.920978 7 Li px - 88 -2.497922 5 Li dzz 102 2.462530 6 Li s - 141 -2.448488 7 Li dxx 146 -2.406189 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593006D-01 - MO Center= 7.6D-01, 3.9D+00, 7.9D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.256064 1 Li px 52 -1.252085 4 H s - 9 -1.244069 1 Li pz 32 1.149822 2 H s - 53 -0.884691 4 H s 13 0.782626 1 Li pz - 11 -0.765311 1 Li px 131 -0.697883 7 Li s - 73 0.650274 5 Li s 69 0.592443 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.697902D-01 - MO Center= -8.3D-01, -1.3D+00, -8.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.093402 5 Li s 131 -7.000487 7 Li s - 53 5.236901 4 H s 69 -5.232939 5 Li s - 52 5.162621 4 H s 127 5.124285 7 Li s - 32 -5.031915 2 H s 33 -5.048640 2 H s - 9 4.157530 1 Li pz 7 -3.965397 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.870323D-01 - MO Center= -3.8D-01, -5.3D-01, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.357193 1 Li dxx 29 3.307244 1 Li dzz - 95 2.513007 6 Li px 7 2.412695 1 Li px - 97 2.250705 6 Li pz 9 2.086353 1 Li pz - 6 -1.986181 1 Li s 112 -1.963043 6 Li dxx - 117 -1.855838 6 Li dzz 102 1.831945 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.077241D-01 - MO Center= 5.8D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.419305 6 Li s 33 -4.792292 2 H s - 53 -4.659265 4 H s 94 2.313535 6 Li s - 99 -1.765498 6 Li px 101 -1.728700 6 Li pz - 10 -1.719034 1 Li s 124 1.515306 7 Li px - 68 1.497539 5 Li pz 141 1.388665 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.757 0.897 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.757 0.897 0.990 0.960 0.943 0.891 0.859 0.803 0.762 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.701 0.704 0.638 0.711 0.687 0.973 0.610 0.679 0.741 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.850 0.675 0.936 0.631 0.853 0.834 0.790 0.888 0.839 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.946 0.904 0.905 0.891 0.896 0.968 0.825 0.957 0.661 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.708 0.947 0.962 0.912 0.949 0.948 0.946 0.733 0.973 0.710 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.970 0.960 0.958 0.972 0.960 0.986 0.994 0.995 0.951 0.947 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.836 0.827 0.995 0.992 0.952 0.929 0.949 0.952 0.913 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.763 0.930 0.923 0.905 0.758 0.897 0.987 0.711 0.832 0.885 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.973 0.996 0.996 0.992 0.994 0.996 0.942 0.937 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.961 0.963 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.968 0.878 0.886 0.903 0.655 0.874 0.911 0.819 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.772 0.763 0.852 0.965 0.990 0.775 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.923 0.981 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60859176 y = -2.01763905 z = -0.61401588 - - moments of inertia (a.u.) - ------------------ - 625.071523656410 -88.357871953683 217.166561180515 - -88.357871953683 722.317003285431 -87.728923758579 - 217.166561180515 -87.728923758579 614.814346155720 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.223272 4.866768 1.827547 -6.471044 - 1 0 1 0 -2.112343 11.277817 7.274221 -20.664381 - 1 0 0 1 0.247214 4.916595 1.854323 -6.523704 - - 2 2 0 0 3.793249 -94.221753 -68.192471 166.207473 - 2 1 1 0 0.557085 -41.850824 -29.622515 72.030424 - 2 1 0 1 -18.010683 36.248832 34.561932 -88.821447 - 2 0 2 0 -11.155899 -144.513029 -122.455577 255.812708 - 2 0 1 1 0.318197 -42.147473 -29.949530 72.415200 - 2 0 0 2 4.384323 -96.591719 -69.932044 170.908085 - - Line search: - step= 1.00 grad=-7.1D-07 hess= 4.9D-08 energy= -29.708993 mode=accept - new step= 1.00 predicted energy= -29.708993 - - -------- - Step 66 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11974122 -1.85361017 -1.12204730 - 2 h 1.0000 -1.16541202 -1.24548046 1.05107390 - 3 h 1.0000 0.63512884 4.44707860 0.66059570 - 4 h 1.0000 1.05620464 -1.25520931 -1.18371188 - 5 li 3.0000 1.60543547 -1.61851183 -3.12124366 - 6 li 3.0000 0.86751595 -0.72027585 0.84793568 - 7 li 3.0000 -3.07774802 -1.63025843 1.65477771 - 8 h 1.0000 1.22336286 4.58645956 1.24157934 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5561101993 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4710437627 -20.6643812941 -6.5237039200 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708993448616 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.116004 -3.502815 -2.120362 0.000009 0.000026 -0.000005 - 2 h -2.202309 -2.353617 1.986242 -0.000012 0.000062 -0.000064 - 3 h 1.200219 8.403760 1.248345 0.000093 -0.000029 0.000088 - 4 h 1.995937 -2.372002 -2.236891 0.000041 -0.000077 0.000002 - 5 li 3.033833 -3.058544 -5.898295 -0.000027 0.000022 -0.000027 - 6 li 1.639367 -1.361124 1.602366 -0.000042 -0.000022 0.000069 - 7 li -5.816100 -3.080742 3.127076 0.000030 -0.000026 0.000024 - 8 h 2.311821 8.667152 2.346245 -0.000092 0.000044 -0.000087 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.23 | - ---------------------------------------- - | WALL | 0.01 | 4.23 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 66 -29.70899345 -6.6D-07 0.00009 0.00005 0.00257 0.00748 3685.5 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3611.5 - Time prior to 1st pass: 3611.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089933048 -4.53D+01 4.50D-05 2.52D-06 3615.0 - 1.30D-05 2.43D-06 - d= 0,ls=0.0,diis 2 -29.7089918291 1.48D-06 1.56D-04 1.05D-06 3618.5 - 1.57D-05 3.93D-07 - d= 0,ls=0.0,diis 3 -29.7089637301 2.81D-05 1.24D-04 1.01D-05 3622.1 - 9.72D-06 3.28D-06 - d= 0,ls=0.0,diis 4 -29.7089947120 -3.10D-05 8.08D-06 4.45D-08 3625.6 - 1.57D-06 1.90D-08 - d= 0,ls=0.0,diis 5 -29.7089948204 -1.08D-07 3.63D-06 3.49D-09 3629.0 - 7.45D-07 1.38D-09 - - - Total DFT energy = -29.708994820408 - One electron energy = -69.918579894168 - Coulomb energy = 30.483422160186 - Exchange-Corr. energy = -5.830088082079 - Nuclear repulsion energy = 15.556250995652 - - Numeric. integr. density = 14.999999788807 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782113D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587472 7 Li s 119 0.434837 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781149D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587475 5 Li s 61 0.434949 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772227D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434260 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751873D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429686 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419083D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246392 3 H s 148 0.246995 8 H s - 102 0.212116 6 Li s 42 0.197113 3 H s - 40 0.182363 3 H s 147 0.181901 8 H s - 149 0.181397 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918446D-01 - MO Center= -1.4D-01, -1.3D+00, -9.7D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.315338 2 H s 52 0.309463 4 H s - 94 0.234737 6 Li s 6 0.188999 1 Li s - 31 0.168417 2 H s 51 0.163808 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651872D-01 - MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.332901 4 H s 32 0.323908 2 H s - 51 -0.187946 4 H s 31 0.184019 2 H s - 73 0.158279 5 Li s 131 -0.155143 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612335D-01 - MO Center= -1.5D+00, -2.1D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.282820 6 Li s 10 0.258822 1 Li s - 65 0.230317 5 Li s 123 0.230190 7 Li s - 6 0.227095 1 Li s 127 0.219137 7 Li s - 69 0.214034 5 Li s 98 -0.162205 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471307D-01 - MO Center= -1.5D+00, -2.0D+00, -1.2D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.327583 7 Li s 65 0.308210 5 Li s - 131 -0.300662 7 Li s 73 0.291397 5 Li s - 127 -0.232056 7 Li s 69 0.205979 5 Li s - 124 0.174132 7 Li px 68 -0.166951 5 Li pz - 33 0.161530 2 H s 11 0.150239 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.322217D-01 - MO Center= 2.3D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195621 1 Li s 102 -0.543466 6 Li s - 98 -0.532291 6 Li s 73 -0.423195 5 Li s - 131 -0.412243 7 Li s 69 -0.390445 5 Li s - 10 0.384066 1 Li s 127 -0.377198 7 Li s - 6 0.264663 1 Li s 94 -0.243166 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208964D-01 - MO Center= -3.2D-01, -1.8D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.542631 6 Li s 102 0.297584 6 Li s - 33 -0.286348 2 H s 53 -0.264969 4 H s - 100 -0.258996 6 Li py 73 -0.224329 5 Li s - 131 -0.219033 7 Li s 8 -0.167457 1 Li py - 14 0.166824 1 Li s 43 -0.167080 3 H s - - Vector 12 Occ=0.000000D+00 E=-1.169870D-01 - MO Center= 4.1D-01, -7.0D-01, 3.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.381699 6 Li s 73 -0.577873 5 Li s - 131 -0.478182 7 Li s 98 0.410595 6 Li s - 94 0.308196 6 Li s 10 0.257581 1 Li s - 33 -0.255673 2 H s 53 -0.225222 4 H s - 101 0.215735 6 Li pz 99 0.193597 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139186D-01 - MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.625018 7 Li s 73 1.612286 5 Li s - 17 0.702430 1 Li pz 15 -0.694706 1 Li px - 53 -0.411503 4 H s 33 0.378538 2 H s - 130 -0.338413 7 Li pz 70 0.331855 5 Li px - 99 0.326755 6 Li px 101 -0.315168 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.836555D-02 - MO Center= -8.0D-01, -1.6D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396837 7 Li py 71 0.393224 5 Li py - 131 -0.279262 7 Li s 73 0.258220 5 Li s - 67 0.195590 5 Li py 125 -0.194994 7 Li py - 133 -0.194466 7 Li py 75 0.188547 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.565447D-02 - MO Center= 2.3D-01, -4.0D-01, 2.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.039088 2 H s 53 1.006527 4 H s - 14 -0.916874 1 Li s 10 0.753617 1 Li s - 43 -0.686369 3 H s 150 0.610245 8 H s - 98 -0.601783 6 Li s 100 0.596250 6 Li py - 99 0.521875 6 Li px 101 0.516076 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.357148D-02 - MO Center= 6.7D-01, -7.6D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.565055 1 Li s 98 1.242982 6 Li s - 73 -0.958745 5 Li s 100 -0.927511 6 Li py - 131 -0.914963 7 Li s 102 -0.863376 6 Li s - 104 -0.664565 6 Li py 16 0.558236 1 Li py - 10 -0.506152 1 Li s 12 0.463492 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877314D-02 - MO Center= 7.5D-01, -7.5D-01, 6.9D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.434193 5 Li s 131 -2.340322 7 Li s - 53 1.744934 4 H s 33 -1.722285 2 H s - 17 1.033284 1 Li pz 15 -1.002821 1 Li px - 105 0.751980 6 Li pz 101 0.739121 6 Li pz - 103 -0.724005 6 Li px 99 -0.714342 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.848264D-02 - MO Center= -5.0D-01, -6.5D-01, -4.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.183995 1 Li s 102 -2.539943 6 Li s - 73 -2.039816 5 Li s 131 -1.771053 7 Li s - 15 1.176239 1 Li px 17 1.057361 1 Li pz - 10 -0.987038 1 Li s 43 0.711203 3 H s - 150 -0.667114 8 H s 76 -0.545505 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.189512D-02 - MO Center= 8.2D-02, -1.3D-01, 7.2D-02, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.410204 6 Li s 73 -1.740640 5 Li s - 131 -1.721990 7 Li s 98 -1.216879 6 Li s - 132 -0.527315 7 Li px 76 -0.522085 5 Li pz - 33 0.432023 2 H s 14 0.418917 1 Li s - 53 0.403308 4 H s 103 -0.369047 6 Li px - - Vector 20 Occ=0.000000D+00 E=-7.095298D-02 - MO Center= -1.5D+00, -1.4D+00, -1.0D+00, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.947731 6 Li s 131 -2.118944 7 Li s - 73 -1.673696 5 Li s 10 -1.076659 1 Li s - 98 1.049442 6 Li s 150 -0.945997 8 H s - 127 0.938886 7 Li s 43 0.876751 3 H s - 69 0.849378 5 Li s 103 -0.814658 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.920408D-02 - MO Center= 1.7D-01, -1.5D+00, 1.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.743260 1 Li s 73 -2.433918 5 Li s - 131 -2.222916 7 Li s 98 -0.973182 6 Li s - 15 0.884484 1 Li px 17 0.792234 1 Li pz - 12 0.599398 1 Li py 102 0.579566 6 Li s - 133 -0.577106 7 Li py 75 -0.571919 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670726D-02 - MO Center= -2.1D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.590742 5 Li s 131 -6.501728 7 Li s - 17 2.016445 1 Li pz 15 -1.991101 1 Li px - 74 -1.019410 5 Li px 134 1.020764 7 Li pz - 69 -0.978918 5 Li s 127 0.936992 7 Li s - 76 0.504833 5 Li pz 105 0.474704 6 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.392346D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.212421 1 Li py 98 -1.172273 6 Li s - 14 -1.039309 1 Li s 75 -0.898757 5 Li py - 133 -0.880811 7 Li py 102 0.862342 6 Li s - 17 -0.801716 1 Li pz 33 0.779368 2 H s - 53 0.775955 4 H s 15 -0.761533 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178545D-02 - MO Center= -7.8D-01, -1.5D+00, -2.3D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.695505 5 Li s 131 -5.413203 7 Li s - 15 -1.694157 1 Li px 105 1.537647 6 Li pz - 17 1.504197 1 Li pz 103 -1.510963 6 Li px - 76 1.255023 5 Li pz 132 -1.113493 7 Li px - 13 -1.085731 1 Li pz 11 1.008966 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.077749D-02 - MO Center= -1.8D+00, -2.0D+00, -2.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.373210 1 Li s 10 2.041632 1 Li s - 17 1.284616 1 Li pz 131 -1.204512 7 Li s - 15 1.066052 1 Li px 102 -1.062560 6 Li s - 69 -0.937202 5 Li s 132 -0.893869 7 Li px - 127 -0.820556 7 Li s 98 0.730806 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536892D-02 - MO Center= -7.4D-01, -1.8D+00, -6.9D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.631103 5 Li s 131 -1.606123 7 Li s - 133 -1.036279 7 Li py 75 0.999766 5 Li py - 15 -0.863496 1 Li px 17 0.860460 1 Li pz - 74 -0.659660 5 Li px 134 0.653386 7 Li pz - 71 -0.271102 5 Li py 129 0.270297 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194845D-02 - MO Center= 2.4D-01, -1.1D+00, 1.4D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.539148 7 Li s 73 13.198999 5 Li s - 105 3.700818 6 Li pz 103 -3.660500 6 Li px - 76 3.600147 5 Li pz 132 -3.609209 7 Li px - 69 2.442859 5 Li s 127 -2.421206 7 Li s - 134 1.834506 7 Li pz 13 1.721651 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.125377D-02 - MO Center= 1.7D+00, 3.4D-01, 1.7D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.013063 5 Li s 102 -2.908608 6 Li s - 131 2.473408 7 Li s 14 -2.345195 1 Li s - 150 -1.619816 8 H s 105 1.307743 6 Li pz - 43 1.294654 3 H s 104 -1.286644 6 Li py - 103 1.192516 6 Li px 100 1.166213 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.675723D-02 - MO Center= -1.8D+00, 2.7D-01, -1.7D+00, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 40.061924 1 Li s 102 -33.721735 6 Li s - 15 5.768912 1 Li px 17 5.564989 1 Li pz - 103 5.203419 6 Li px 105 5.044250 6 Li pz - 16 4.190567 1 Li py 73 -3.410887 5 Li s - 131 -2.784456 7 Li s 43 -2.251963 3 H s - - Vector 30 Occ=0.000000D+00 E=-4.304880D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.856200 1 Li s 131 -12.960650 7 Li s - 73 -12.258459 5 Li s 102 -11.750564 6 Li s - 134 3.854474 7 Li pz 74 3.712353 5 Li px - 10 2.521847 1 Li s 103 1.892382 6 Li px - 105 1.857015 6 Li pz 17 1.510863 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.034563D-02 - MO Center= 7.4D-01, -5.7D-01, 7.4D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.585602 1 Li s 102 -26.153357 6 Li s - 98 -5.918494 6 Li s 15 4.947821 1 Li px - 17 4.696805 1 Li pz 103 4.067939 6 Li px - 105 4.018695 6 Li pz 104 3.604913 6 Li py - 10 3.254040 1 Li s 73 -2.777063 5 Li s - - Vector 32 Occ=0.000000D+00 E=-3.984375D-02 - MO Center= 2.5D-01, -1.3D+00, 3.6D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.862572 6 Li s 131 -14.505298 7 Li s - 73 -13.373706 5 Li s 14 11.584708 1 Li s - 132 -4.138363 7 Li px 76 -3.975525 5 Li pz - 10 1.607317 1 Li s 98 1.565576 6 Li s - 103 -1.466506 6 Li px 134 1.382438 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.575640D-02 - MO Center= -6.9D-01, -1.7D+00, -7.8D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.524649 1 Li s 102 -5.864004 6 Li s - 16 -3.374382 1 Li py 17 2.539160 1 Li pz - 75 2.436455 5 Li py 133 2.445887 7 Li py - 131 -1.920839 7 Li s 15 1.526308 1 Li px - 98 -1.132513 6 Li s 12 1.092140 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.504275D-02 - MO Center= -4.0D-01, -1.5D+00, -4.5D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 72.877336 5 Li s 131 -70.899656 7 Li s - 17 32.917646 1 Li pz 15 -32.486969 1 Li px - 74 -11.227858 5 Li px 134 11.101872 7 Li pz - 76 8.125567 5 Li pz 132 -7.633541 7 Li px - 103 -3.953938 6 Li px 105 3.951002 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.434661D-02 - MO Center= -3.2D-01, -1.6D+00, -3.8D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.099250 5 Li s 131 -39.124636 7 Li s - 17 17.575700 1 Li pz 15 -17.301084 1 Li px - 74 -6.888896 5 Li px 134 6.881245 7 Li pz - 76 5.673335 5 Li pz 132 -5.439679 7 Li px - 33 -2.352009 2 H s 13 2.235197 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.215654D-02 - MO Center= -9.2D-01, -1.7D+00, -7.7D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.104321 1 Li s 131 -29.952388 7 Li s - 73 -27.915061 5 Li s 102 21.362089 6 Li s - 134 6.725394 7 Li pz 74 6.181606 5 Li px - 132 -6.121955 7 Li px 76 -6.090363 5 Li pz - 105 -3.341765 6 Li pz 103 -3.318048 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.957898D-02 - MO Center= -2.9D-01, -1.4D+00, -4.0D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.286316 5 Li s 131 -61.495417 7 Li s - 17 34.954431 1 Li pz 15 -33.948334 1 Li px - 74 -13.709977 5 Li px 134 13.559119 7 Li pz - 76 4.369296 5 Li pz 103 4.266461 6 Li px - 132 -3.966401 7 Li px 105 -3.772424 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.834643D-02 - MO Center= 2.0D+00, -3.2D-01, 2.0D+00, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.842119 6 Li s 14 -14.177830 1 Li s - 131 -6.779687 7 Li s 98 -6.646674 6 Li s - 33 5.686004 2 H s 53 5.697805 4 H s - 105 -4.822110 6 Li pz 103 -4.532451 6 Li px - 15 -3.318473 1 Li px 104 -3.064558 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.672814D-02 - MO Center= -4.7D-02, -1.5D+00, -4.0D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.943130 1 Li s 102 -11.219742 6 Li s - 73 -11.026937 5 Li s 131 -7.898898 7 Li s - 10 -7.207342 1 Li s 15 4.307208 1 Li px - 98 2.652479 6 Li s 17 2.493189 1 Li pz - 74 2.486763 5 Li px 105 2.411634 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.623336D-02 - MO Center= -6.0D-01, -1.6D+00, -8.4D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.287077 5 Li s 127 -7.102212 7 Li s - 13 4.762241 1 Li pz 11 -4.732090 1 Li px - 70 -3.088805 5 Li px 130 3.068919 7 Li pz - 17 2.690001 1 Li pz 72 2.643189 5 Li pz - 15 -2.573839 1 Li px 128 -2.541001 7 Li px - - Vector 41 Occ=0.000000D+00 E=-7.902159D-03 - MO Center= -7.3D-03, -7.1D-01, -3.8D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.714236 1 Li s 73 -10.664414 5 Li s - 131 -9.646160 7 Li s 102 9.138955 6 Li s - 98 4.554655 6 Li s 10 -3.352386 1 Li s - 76 -2.515225 5 Li pz 33 -2.495102 2 H s - 53 -2.451213 4 H s 132 -2.393899 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.879588D-03 - MO Center= -1.2D-01, -9.0D-01, -6.2D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.130494 6 Li s 14 -1.822199 1 Li s - 131 -1.020213 7 Li s 100 -0.980613 6 Li py - 73 -0.970768 5 Li s 103 -0.804019 6 Li px - 105 -0.791205 6 Li pz 96 0.780928 6 Li py - 12 -0.736761 1 Li py 98 0.731746 6 Li s - - Vector 43 Occ=0.000000D+00 E= 8.860874D-03 - MO Center= -7.0D-01, -1.4D+00, -6.5D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.880226 6 Li s 14 -8.933914 1 Li s - 98 -7.672997 6 Li s 33 3.104679 2 H s - 53 3.059316 4 H s 73 -2.647443 5 Li s - 131 -2.590659 7 Li s 105 -2.383227 6 Li pz - 103 -2.363223 6 Li px 72 1.669233 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.421759D-02 - MO Center= 1.8D-01, 1.3D-01, 1.6D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.117766 1 Li s 102 -29.742001 6 Li s - 17 6.478697 1 Li pz 103 5.535460 6 Li px - 131 -5.480854 7 Li s 105 4.826212 6 Li pz - 15 3.541427 1 Li px 16 2.661852 1 Li py - 69 2.217902 5 Li s 127 2.116041 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.509529D-02 - MO Center= -8.7D-01, -1.8D+00, -8.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.651075 7 Li s 73 20.072644 5 Li s - 15 -14.565528 1 Li px 17 14.181344 1 Li pz - 134 4.967529 7 Li pz 74 -4.730542 5 Li px - 105 -3.951990 6 Li pz 102 3.787298 6 Li s - 13 -2.775363 1 Li pz 103 2.633956 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.610503D-02 - MO Center= -2.5D-01, 3.8D-01, 2.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.739551 1 Li s 73 -16.488565 5 Li s - 102 13.397586 6 Li s 131 -12.391609 7 Li s - 10 -5.452941 1 Li s 98 5.399083 6 Li s - 76 -3.216666 5 Li pz 132 -3.063878 7 Li px - 101 -2.651802 6 Li pz 15 2.530081 1 Li px - - Vector 47 Occ=0.000000D+00 E= 1.622098D-02 - MO Center= -5.7D-01, -1.5D+00, -9.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -3.930796 7 Li s 14 3.800756 1 Li s - 102 1.630456 6 Li s 71 1.432863 5 Li py - 129 -1.312761 7 Li py 73 -1.300402 5 Li s - 17 1.170643 1 Li pz 75 -1.079934 5 Li py - 10 -1.022235 1 Li s 67 -0.966997 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.581630D-02 - MO Center= -4.6D-01, -1.3D+00, -5.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.095583 6 Li s 14 -15.496301 1 Li s - 131 -8.232622 7 Li s 73 -8.012578 5 Li s - 98 -7.565200 6 Li s 10 6.884562 1 Li s - 103 -4.478579 6 Li px 105 -4.356895 6 Li pz - 15 -3.349915 1 Li px 17 -3.211566 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.768815D-02 - MO Center= -5.2D-02, -1.3D+00, -4.6D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.207714 6 Li s 131 -9.773174 7 Li s - 15 -3.183498 1 Li px 14 -2.774225 1 Li s - 105 -2.395660 6 Li pz 104 -1.831030 6 Li py - 99 -1.763193 6 Li px 132 -1.685140 7 Li px - 134 1.598434 7 Li pz 17 1.516144 1 Li pz - - Vector 50 Occ=0.000000D+00 E= 2.809168D-02 - MO Center= -5.0D-01, -1.5D+00, -5.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.683567 5 Li s 131 -10.403865 7 Li s - 17 6.873439 1 Li pz 15 -6.334507 1 Li px - 102 -4.123874 6 Li s 74 -3.296354 5 Li px - 134 3.118003 7 Li pz 11 2.306390 1 Li px - 127 2.296951 7 Li s 101 2.203839 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.830265D-02 - MO Center= -5.9D-01, -1.6D+00, -6.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.292490 5 Li s 131 -37.408645 7 Li s - 17 15.779924 1 Li pz 15 -15.583992 1 Li px - 69 -9.834548 5 Li s 127 9.689156 7 Li s - 74 -6.092885 5 Li px 134 6.087011 7 Li pz - 76 5.159422 5 Li pz 11 5.106304 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.321086D-02 - MO Center= -1.5D+00, -2.3D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.103224 1 Li s 73 -16.742483 5 Li s - 131 -16.366826 7 Li s 10 -5.708972 1 Li s - 98 -4.072828 6 Li s 74 3.826363 5 Li px - 127 3.800764 7 Li s 134 3.816176 7 Li pz - 69 3.723792 5 Li s 76 -2.838618 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.410073D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.027269 1 Li s 73 -3.164560 5 Li s - 12 -2.425392 1 Li py 131 -2.364399 7 Li s - 16 2.151394 1 Li py 102 1.508766 6 Li s - 8 1.332941 1 Li py 98 -0.977096 6 Li s - 74 0.939457 5 Li px 13 0.923072 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.520772D-02 - MO Center= -2.4D-01, -1.6D+00, -3.2D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.418663 5 Li s 131 -17.252227 7 Li s - 53 -9.740642 4 H s 33 9.400424 2 H s - 17 9.260269 1 Li pz 15 -9.054054 1 Li px - 134 2.715262 7 Li pz 74 -2.690247 5 Li px - 69 2.074877 5 Li s 13 -1.982559 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.820642D-02 - MO Center= -3.7D-01, -1.2D+00, -2.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.721248 5 Li s 33 3.522478 2 H s - 98 -1.774270 6 Li s 131 -1.662873 7 Li s - 14 -1.624444 1 Li s 17 1.482302 1 Li pz - 15 -1.467051 1 Li px 127 -1.215082 7 Li s - 10 1.101489 1 Li s 53 1.017609 4 H s - - Vector 56 Occ=0.000000D+00 E= 6.416449D-02 - MO Center= 1.2D-01, -7.1D-01, 2.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.539591 2 H s 53 9.480117 4 H s - 98 -9.241014 6 Li s 14 -7.010944 1 Li s - 10 6.912822 1 Li s 131 5.502010 7 Li s - 127 -5.189585 7 Li s 73 4.495947 5 Li s - 69 -4.424747 5 Li s 101 2.577909 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.411230D-02 - MO Center= -4.5D-01, 3.7D-01, -1.2D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 5.112859 1 Li s 33 -3.943661 2 H s - 53 -3.812301 4 H s 13 2.756487 1 Li pz - 131 2.742749 7 Li s 14 -2.642682 1 Li s - 150 2.249355 8 H s 43 -2.184049 3 H s - 69 2.135858 5 Li s 42 1.514862 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.504088D-02 - MO Center= -5.7D-01, -1.6D+00, -1.2D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.185385 5 Li s 73 -7.173123 5 Li s - 127 -6.703283 7 Li s 131 6.003769 7 Li s - 11 -5.228057 1 Li px 13 4.545996 1 Li pz - 15 2.875264 1 Li px 70 -2.795890 5 Li px - 17 -2.605140 1 Li pz 130 2.504486 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.910356D-02 - MO Center= 2.2D-01, 7.0D-01, 2.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.867510 6 Li s 53 8.210203 4 H s - 33 7.647954 2 H s 98 -3.701575 6 Li s - 73 -3.333257 5 Li s 131 -3.268461 7 Li s - 10 -2.761523 1 Li s 43 -2.596845 3 H s - 127 -2.520837 7 Li s 69 -2.467719 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.011988D-02 - MO Center= -2.6D-01, -1.3D+00, -2.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.310953 2 H s 53 -10.726185 4 H s - 69 9.248187 5 Li s 127 -9.266925 7 Li s - 13 4.575750 1 Li pz 11 -4.436342 1 Li px - 95 2.459580 6 Li px 97 -2.465189 6 Li pz - 130 2.228861 7 Li pz 70 -2.175075 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.907896D-02 - MO Center= -7.5D-01, -1.5D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.700600 7 Li dyz 84 0.653820 5 Li dxy - 102 0.648770 6 Li s 25 -0.517572 1 Li dxy - 28 0.441723 1 Li dyz 113 0.390390 6 Li dxy - 67 0.332017 5 Li py 150 -0.308885 8 H s - 125 -0.304035 7 Li py 144 -0.294857 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 1.004629D-01 - MO Center= 1.0D-01, -3.0D-01, -7.1D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.581145 6 Li s 150 -1.984241 8 H s - 43 1.565789 3 H s 73 -1.558522 5 Li s - 131 -1.303042 7 Li s 10 -1.213896 1 Li s - 149 1.144656 8 H s 98 1.106462 6 Li s - 69 1.079307 5 Li s 33 0.961463 2 H s - - Vector 63 Occ=0.000000D+00 E= 1.250748D-01 - MO Center= -6.7D-03, -1.2D+00, -1.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.962274 4 H s 33 5.671735 2 H s - 10 -2.527835 1 Li s 94 -2.429024 6 Li s - 102 -2.321520 6 Li s 98 -2.041546 6 Li s - 97 1.657054 6 Li pz 68 -1.619743 5 Li pz - 95 1.596103 6 Li px 124 -1.523120 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290328D-01 - MO Center= -3.8D-01, -1.4D+00, -3.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.695927 2 H s 53 -6.299299 4 H s - 95 1.477373 6 Li px 97 -1.420386 6 Li pz - 13 -1.411470 1 Li pz 123 -1.303411 7 Li s - 11 1.292768 1 Li px 124 -1.233974 7 Li px - 65 1.217927 5 Li s 68 1.164632 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.422182D-01 - MO Center= -7.1D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.738789 1 Li s 53 3.107061 4 H s - 33 2.829241 2 H s 10 -2.025421 1 Li s - 102 -1.728838 6 Li s 98 -0.983481 6 Li s - 131 -0.967902 7 Li s 73 -0.843555 5 Li s - 13 -0.721363 1 Li pz 11 -0.706471 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.526784D-01 - MO Center= -6.4D-01, -1.6D+00, -7.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.486355 6 Li s 73 -1.224491 5 Li s - 131 -1.218217 7 Li s 14 -0.903526 1 Li s - 84 -0.863119 5 Li dxy 145 -0.838933 7 Li dyz - 103 -0.544801 6 Li px 105 -0.534182 6 Li pz - 98 0.401242 6 Li s 86 -0.387577 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774018D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.802972 6 Li s 73 -0.967468 5 Li s - 87 -0.943714 5 Li dyz 131 -0.918294 7 Li s - 142 -0.913499 7 Li dxy 14 -0.789481 1 Li s - 145 0.727736 7 Li dyz 84 0.706995 5 Li dxy - 116 -0.447862 6 Li dyz 113 -0.434402 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.871507D-01 - MO Center= 1.9D-01, -1.1D+00, 1.8D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.033571 6 Li dyz 113 1.020051 6 Li dxy - 142 0.679349 7 Li dxy 87 -0.653985 5 Li dyz - 85 0.314809 5 Li dxz 144 0.306668 7 Li dyy - 86 -0.302353 5 Li dyy 117 0.300373 6 Li dzz - 143 -0.299938 7 Li dxz 112 -0.285518 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.002429D-01 - MO Center= -2.6D-01, -1.3D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.275642 7 Li s 69 2.189072 5 Li s - 33 -1.795853 2 H s 53 -1.770484 4 H s - 94 1.538967 6 Li s 14 -1.165069 1 Li s - 143 -1.096359 7 Li dxz 85 -1.035535 5 Li dxz - 10 -0.978172 1 Li s 95 -0.946866 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.139550D-01 - MO Center= -3.0D-01, -1.3D+00, -1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.699929 2 H s 53 12.233420 4 H s - 98 -11.016272 6 Li s 14 -4.973659 1 Li s - 94 -3.870040 6 Li s 6 -3.014283 1 Li s - 102 2.955679 6 Li s 123 -2.632683 7 Li s - 65 -2.522877 5 Li s 69 -2.484756 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237820D-01 - MO Center= 3.7D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.200294 1 Li s 98 -4.669518 6 Li s - 131 -2.789539 7 Li s 73 -2.035609 5 Li s - 33 1.902318 2 H s 32 1.654616 2 H s - 53 1.528753 4 H s 69 1.396214 5 Li s - 52 1.297753 4 H s 127 1.148464 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.310495D-01 - MO Center= -5.7D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.569370 5 Li s 131 -8.998589 7 Li s - 15 -5.639151 1 Li px 17 5.631942 1 Li pz - 74 -1.861128 5 Li px 134 1.798626 7 Li pz - 127 -1.475511 7 Li s 69 1.389074 5 Li s - 52 -1.363822 4 H s 32 1.118797 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.414232D-01 - MO Center= -6.0D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.278386 4 H s 33 5.084842 2 H s - 69 2.398126 5 Li s 127 -2.389611 7 Li s - 32 1.526910 2 H s 52 -1.444496 4 H s - 97 -1.194161 6 Li pz 95 1.123963 6 Li px - 128 -1.113417 7 Li px 72 1.104805 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.658656D-01 - MO Center= -1.3D-01, -1.3D+00, -1.7D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.380956 6 Li s 14 -1.302917 1 Li s - 113 -1.139130 6 Li dxy 116 -1.070652 6 Li dyz - 25 -1.016506 1 Li dxy 28 -0.985145 1 Li dyz - 27 -0.814673 1 Li dyy 26 0.810509 1 Li dxz - 53 -0.807791 4 H s 115 -0.718489 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.761945D-01 - MO Center= -9.2D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.019002 2 H s 53 -2.023817 4 H s - 52 -1.366413 4 H s 28 1.256190 1 Li dyz - 25 -1.178684 1 Li dxy 32 1.183427 2 H s - 145 1.015910 7 Li dyz 84 -0.999648 5 Li dxy - 87 0.866539 5 Li dyz 142 -0.829643 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787716D-01 - MO Center= -7.1D-01, -1.5D+00, -6.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.237627 2 H s 53 -8.122491 4 H s - 32 5.177546 2 H s 52 -5.014822 4 H s - 97 -3.009415 6 Li pz 95 2.782364 6 Li px - 131 -2.504968 7 Li s 124 -2.409011 7 Li px - 9 -2.371597 1 Li pz 68 2.367386 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.882723D-01 - MO Center= -3.6D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.893019 4 H s 33 5.812306 2 H s - 32 4.918874 2 H s 52 4.882235 4 H s - 10 -4.593362 1 Li s 94 -4.505529 6 Li s - 123 -3.031179 7 Li s 65 -2.886984 5 Li s - 124 -2.809285 7 Li px 68 -2.769119 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.990657D-01 - MO Center= -8.6D-02, -1.2D+00, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.187725 1 Li s 102 -11.859081 6 Li s - 10 -4.958573 1 Li s 6 -4.604594 1 Li s - 94 4.438075 6 Li s 7 -4.025928 1 Li px - 95 -3.881271 6 Li px 9 -3.704231 1 Li pz - 97 -3.669193 6 Li pz 73 -3.261787 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157907D-01 - MO Center= -5.2D-01, -1.5D+00, -5.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.312934 4 H s 33 10.063513 2 H s - 69 6.681078 5 Li s 127 -6.583108 7 Li s - 52 -5.366969 4 H s 32 5.159370 2 H s - 65 4.220225 5 Li s 123 -4.174300 7 Li s - 68 3.783060 5 Li pz 97 -3.739998 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426474D-01 - MO Center= -2.9D-01, -2.8D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.609397 1 Li s 73 -5.283350 5 Li s - 131 -5.128222 7 Li s 65 3.482868 5 Li s - 123 3.408372 7 Li s 33 -3.057716 2 H s - 53 -3.045614 4 H s 69 2.973411 5 Li s - 127 2.938020 7 Li s 10 -2.759768 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.581481D-01 - MO Center= -2.0D-01, 1.3D-01, -1.9D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.721648 6 Li s 73 -4.743481 5 Li s - 131 -4.223461 7 Li s 33 -2.629154 2 H s - 53 -2.546623 4 H s 10 -2.081865 1 Li s - 6 -1.795909 1 Li s 14 1.777993 1 Li s - 94 -1.775809 6 Li s 69 1.735652 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.652053D-01 - MO Center= -6.7D-02, 1.1D+00, -1.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.444814 6 Li s 131 -4.822521 7 Li s - 73 -4.696059 5 Li s 33 3.923485 2 H s - 53 3.840413 4 H s 14 -3.425271 1 Li s - 98 -2.509056 6 Li s 103 -2.192808 6 Li px - 105 -2.161286 6 Li pz 42 1.243609 3 H s - - Vector 83 Occ=0.000000D+00 E= 3.746723D-01 - MO Center= -3.5D-01, -1.4D+00, -4.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.232193 1 Li s 73 -3.333082 5 Li s - 131 -3.314742 7 Li s 94 -2.902346 6 Li s - 98 -1.867910 6 Li s 10 1.526613 1 Li s - 102 1.484325 6 Li s 115 1.342307 6 Li dyy - 66 -1.222393 5 Li px 126 -1.202556 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818606D-01 - MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.319607 5 Li s 131 -12.325126 7 Li s - 33 5.612642 2 H s 53 -5.597194 4 H s - 17 5.314469 1 Li pz 15 -5.265936 1 Li px - 123 2.427114 7 Li s 65 -2.348197 5 Li s - 32 2.217924 2 H s 52 -2.181347 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881662D-01 - MO Center= 2.2D-01, -1.0D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.306567 6 Li s 96 -1.049445 6 Li py - 131 -0.981257 7 Li s 92 0.904731 6 Li py - 100 0.652462 6 Li py 125 -0.605186 7 Li py - 121 0.529088 7 Li py 67 -0.519994 5 Li py - 95 0.497838 6 Li px 63 0.488481 5 Li py - - Vector 86 Occ=0.000000D+00 E= 3.901633D-01 - MO Center= -6.7D-01, -1.4D+00, -3.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.955996 6 Li s 14 -2.538375 1 Li s - 94 -1.311546 6 Li s 53 -1.216112 4 H s - 126 1.098544 7 Li pz 33 -1.071809 2 H s - 66 1.015049 5 Li px 17 -0.929113 1 Li pz - 115 0.712139 6 Li dyy 10 0.687708 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.935994D-01 - MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.573186 2 H s 53 -2.209005 4 H s - 73 1.182664 5 Li s 131 -1.168049 7 Li s - 13 -0.950329 1 Li pz 11 0.855462 1 Li px - 31 0.719038 2 H s 51 -0.721592 4 H s - 101 -0.705433 6 Li pz 88 0.700755 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.095624D-01 - MO Center= -2.0D+00, -1.3D+00, 1.4D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.201352 7 Li py 121 -0.999102 7 Li py - 129 -0.849373 7 Li py 53 0.707465 4 H s - 97 0.635382 6 Li pz 92 0.626397 6 Li py - 95 0.609834 6 Li px 96 -0.597667 6 Li py - 100 0.593225 6 Li py 33 0.590008 2 H s - - Vector 89 Occ=0.000000D+00 E= 4.099939D-01 - MO Center= 1.2D+00, -1.4D+00, -2.2D+00, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.270519 5 Li py 63 -1.035572 5 Li py - 71 -0.855110 5 Li py 33 0.735259 2 H s - 95 0.614574 6 Li px 28 0.573548 1 Li dyz - 68 -0.491621 5 Li pz 92 0.481700 6 Li py - 100 0.455377 6 Li py 66 -0.432376 5 Li px - - Vector 90 Occ=0.000000D+00 E= 4.137893D-01 - MO Center= 1.3D-01, -1.2D+00, 9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.492570 2 H s 53 4.175524 4 H s - 26 3.144938 1 Li dxz 95 2.975277 6 Li px - 97 2.756629 6 Li pz 112 -2.562206 6 Li dxx - 9 2.546142 1 Li pz 7 2.509208 1 Li px - 117 -2.465056 6 Li dzz 102 -2.279732 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322764D-01 - MO Center= -1.8D-01, -1.3D+00, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.951755 4 H s 33 -5.345122 2 H s - 97 3.262116 6 Li pz 95 -2.927267 6 Li px - 52 2.864607 4 H s 32 -2.693046 2 H s - 69 -2.585763 5 Li s 131 -2.535399 7 Li s - 73 2.503134 5 Li s 127 2.449879 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.473369D-01 - MO Center= -4.9D-01, -8.0D-01, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.971791 2 H s 53 6.536150 4 H s - 98 -4.276839 6 Li s 26 -4.029013 1 Li dxz - 68 -3.261182 5 Li pz 124 -3.226785 7 Li px - 88 -3.001365 5 Li dzz 141 -2.941688 7 Li dxx - 32 2.642733 2 H s 83 -2.651233 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530294D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.715277 1 Li py 33 -1.373387 2 H s - 4 -1.208685 1 Li py 53 -1.191555 4 H s - 12 -1.157746 1 Li py 98 0.875264 6 Li s - 16 0.735688 1 Li py 124 0.672694 7 Li px - 68 0.657341 5 Li pz 26 0.567421 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.596207D-01 - MO Center= 8.3D-01, 4.1D+00, 8.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.322594 5 Li s 131 -1.325235 7 Li s - 7 0.916943 1 Li px 9 -0.894927 1 Li pz - 52 -0.821981 4 H s 32 0.636777 2 H s - 53 -0.465617 4 H s 13 0.447123 1 Li pz - 126 -0.448850 7 Li pz 11 -0.420612 1 Li px - - Vector 95 Occ=0.000000D+00 E= 4.733958D-01 - MO Center= -9.2D-01, -1.5D+00, -8.5D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.113995 5 Li s 131 -6.975874 7 Li s - 52 5.352278 4 H s 32 -5.209778 2 H s - 53 5.167842 4 H s 69 -5.118910 5 Li s - 127 4.934324 7 Li s 33 -4.773466 2 H s - 9 4.251549 1 Li pz 7 -3.893385 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.913111D-01 - MO Center= -2.3D-01, -9.3D-02, -2.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.327458 1 Li dxx 29 3.213902 1 Li dzz - 7 2.656771 1 Li px 95 2.639743 6 Li px - 102 2.265878 6 Li s 97 2.207861 6 Li pz - 9 2.100959 1 Li pz 33 2.029713 2 H s - 6 -1.934636 1 Li s 112 -1.920538 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.103259D-01 - MO Center= 4.6D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.608435 6 Li s 33 -5.275959 2 H s - 53 -5.222577 4 H s 94 2.470391 6 Li s - 99 -1.809064 6 Li px 101 -1.770642 6 Li pz - 124 1.728133 7 Li px 68 1.718740 5 Li pz - 141 1.639192 7 Li dxx 88 1.621027 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781824D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436825 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780855D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586972 5 Li s 61 0.436794 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771939D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434270 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751589D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432845 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419063D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246460 3 H s 148 0.247081 8 H s - 102 0.206673 6 Li s 42 0.196930 3 H s - 40 0.182321 3 H s 147 0.181855 8 H s - 149 0.180963 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899303D-01 - MO Center= -1.1D-01, -1.3D+00, -6.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.353881 2 H s 52 0.342478 4 H s - 31 0.167842 2 H s 6 0.162552 1 Li s - 51 0.163156 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.629052D-01 - MO Center= -5.7D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.375554 4 H s 32 0.366810 2 H s - 51 -0.187765 4 H s 31 0.183595 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580588D-01 - MO Center= -1.7D+00, -1.8D+00, -1.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.511650 7 Li s 123 0.469447 7 Li s - 69 0.402304 5 Li s 65 0.359285 5 Li s - 102 -0.323835 6 Li s 131 0.269154 7 Li s - 33 -0.241401 2 H s 124 -0.203341 7 Li px - 53 -0.177656 4 H s 68 -0.152473 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549626D-01 - MO Center= -1.5D-01, -1.7D+00, -1.7D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.557879 5 Li s 131 -0.499709 7 Li s - 65 0.465474 5 Li s 69 0.456805 5 Li s - 123 -0.359888 7 Li s 127 -0.341284 7 Li s - 53 -0.253697 4 H s 17 0.242465 1 Li pz - 15 -0.228916 1 Li px 68 -0.229416 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444804D-01 - MO Center= 1.5D+00, -5.1D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.666047 6 Li s 14 -0.552711 1 Li s - 102 0.341291 6 Li s 94 0.322030 6 Li s - 6 -0.196605 1 Li s 10 -0.197365 1 Li s - 101 0.165885 6 Li pz 99 0.160683 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249776D-01 - MO Center= -2.6D-01, -1.8D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.496798 6 Li s 14 -0.410843 1 Li s - 98 -0.342328 6 Li s 100 0.326094 6 Li py - 33 0.227671 2 H s 53 0.217747 4 H s - 129 0.199939 7 Li py 71 0.190304 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.225694D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.004949 1 Li s 10 0.946416 1 Li s - 73 -0.430136 5 Li s 131 -0.396419 7 Li s - 53 -0.233250 4 H s 33 -0.225479 2 H s - 6 0.184250 1 Li s 130 -0.180022 7 Li pz - 70 -0.177670 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081393D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.599367 2 H s 53 -0.583296 4 H s - 101 -0.459698 6 Li pz 99 0.454547 6 Li px - 131 0.334461 7 Li s 73 -0.331487 5 Li s - 70 0.310108 5 Li px 130 -0.309509 7 Li pz - 105 -0.197273 6 Li pz 103 0.192994 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036409D-01 - MO Center= -7.2D-01, -1.6D+00, -7.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.464339 7 Li py 71 0.460345 5 Li py - 131 -0.263771 7 Li s 73 0.241436 5 Li s - 67 0.181206 5 Li py 125 -0.180349 7 Li py - 70 -0.154421 5 Li px 130 0.151443 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.952049D-02 - MO Center= 1.4D-01, -6.8D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.274494 6 Li s 53 -1.458527 4 H s - 33 -1.440405 2 H s 14 -0.844948 1 Li s - 98 0.796296 6 Li s 100 -0.658745 6 Li py - 43 0.619547 3 H s 150 -0.560269 8 H s - 127 0.545129 7 Li s 69 0.531927 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.534833D-02 - MO Center= 4.9D-01, -8.9D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.538021 1 Li s 102 -1.134416 6 Li s - 98 0.965938 6 Li s 100 -0.967229 6 Li py - 12 0.390856 1 Li py 73 -0.371427 5 Li s - 104 -0.349293 6 Li py 131 -0.334733 7 Li s - 10 -0.321180 1 Li s 128 -0.286098 7 Li px - - Vector 17 Occ=0.000000D+00 E=-7.684202D-02 - MO Center= 3.8D-01, -9.0D-01, 4.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.445244 7 Li s 73 2.390967 5 Li s - 53 -1.463514 4 H s 33 1.429463 2 H s - 17 1.189085 1 Li pz 15 -1.147098 1 Li px - 101 -0.841799 6 Li pz 99 0.821938 6 Li px - 134 0.665442 7 Li pz 74 -0.645376 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.667826D-02 - MO Center= 1.5D-01, 1.5D-01, 1.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.890127 1 Li s 73 -2.723706 5 Li s - 131 -2.513391 7 Li s 43 1.079491 3 H s - 150 -1.047520 8 H s 15 0.793908 1 Li px - 17 0.703992 1 Li pz 98 0.657544 6 Li s - 76 -0.610158 5 Li pz 132 -0.574699 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.113747D-02 - MO Center= 8.7D-02, 4.6D-01, 3.1D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.126186 6 Li s 73 -1.635962 5 Li s - 131 -1.641940 7 Li s 14 0.843248 1 Li s - 12 -0.651415 1 Li py 150 0.623589 8 H s - 98 -0.555998 6 Li s 76 -0.499858 5 Li pz - 132 -0.500113 7 Li px 16 -0.487509 1 Li py - - Vector 20 Occ=0.000000D+00 E=-6.706768D-02 - MO Center= 9.1D-01, -3.5D-01, 8.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.239972 6 Li s 131 -1.007611 7 Li s - 73 -0.978344 5 Li s 12 0.927851 1 Li py - 98 -0.779123 6 Li s 150 0.766112 8 H s - 14 0.593909 1 Li s 43 -0.584148 3 H s - 16 0.526984 1 Li py 71 -0.472154 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.055753D-02 - MO Center= 6.8D-02, -1.5D+00, 1.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.605202 1 Li s 102 -2.999934 6 Li s - 53 -1.665098 4 H s 33 -1.652701 2 H s - 98 1.592597 6 Li s 43 -1.197058 3 H s - 150 0.947006 8 H s 105 0.726597 6 Li pz - 103 0.703828 6 Li px 15 0.654838 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596324D-02 - MO Center= 1.8D-01, -8.7D-01, 5.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.759448 7 Li s 73 7.572653 5 Li s - 103 -1.758429 6 Li px 105 1.756773 6 Li pz - 132 -1.592758 7 Li px 76 1.578152 5 Li pz - 69 1.529781 5 Li s 127 -1.488874 7 Li s - 17 1.443354 1 Li pz 15 -1.384908 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.429022D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.537164 5 Li s 14 -1.440642 1 Li s - 102 -1.386546 6 Li s 131 1.293693 7 Li s - 15 -0.616429 1 Li px 127 -0.523335 7 Li s - 33 0.356482 2 H s 65 -0.353476 5 Li s - 53 0.347581 4 H s 10 0.341104 1 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963455D-02 - MO Center= -1.3D+00, -1.8D+00, -1.1D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.377326 5 Li s 131 -9.375837 7 Li s - 15 -2.908914 1 Li px 17 2.735901 1 Li pz - 76 2.209613 5 Li pz 132 -2.171569 7 Li px - 127 -1.826188 7 Li s 69 1.710785 5 Li s - 134 1.645556 7 Li pz 103 -1.552382 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.921034D-02 - MO Center= -4.6D-01, -9.0D-01, -7.5D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.052795 1 Li s 102 -4.091265 6 Li s - 150 1.743399 8 H s 43 -1.653645 3 H s - 10 -1.313463 1 Li s 17 1.075519 1 Li pz - 131 -1.062459 7 Li s 104 0.810874 6 Li py - 69 0.646337 5 Li s 15 0.623633 1 Li px - - Vector 26 Occ=0.000000D+00 E=-4.641136D-02 - MO Center= -8.8D-02, -5.7D-01, 2.2D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.824388 1 Li s 131 -9.330976 7 Li s - 102 -6.260538 6 Li s 10 3.193667 1 Li s - 17 2.906574 1 Li pz 73 -2.742308 5 Li s - 134 2.054652 7 Li pz 150 1.947970 8 H s - 43 -1.803615 3 H s 132 -1.607058 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.600384D-02 - MO Center= 7.7D-01, -1.2D+00, 1.2D-01, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.094615 5 Li s 131 -17.517946 7 Li s - 15 -6.696956 1 Li px 17 6.166489 1 Li pz - 14 -3.527507 1 Li s 74 -3.350439 5 Li px - 76 2.854105 5 Li pz 134 2.752677 7 Li pz - 103 -2.546684 6 Li px 105 2.414510 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.311693D-02 - MO Center= -9.0D-01, -1.2D+00, -7.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.308908 7 Li s 73 7.126431 5 Li s - 15 -2.937299 1 Li px 17 2.922732 1 Li pz - 134 1.697785 7 Li pz 74 -1.642888 5 Li px - 133 -0.954082 7 Li py 75 0.880450 5 Li py - 132 -0.647850 7 Li px 76 0.633541 5 Li pz - - Vector 29 Occ=0.000000D+00 E=-4.122035D-02 - MO Center= -3.5D-01, 2.8D-01, -4.1D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.577984 1 Li s 102 -30.560503 6 Li s - 103 5.453185 6 Li px 105 5.358581 6 Li pz - 10 4.873296 1 Li s 15 4.381794 1 Li px - 17 4.332576 1 Li pz 16 3.513383 1 Li py - 98 -2.988901 6 Li s 73 -2.564492 5 Li s - - Vector 30 Occ=0.000000D+00 E=-3.662405D-02 - MO Center= -1.7D-01, -5.2D-01, -1.7D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.628312 1 Li s 73 -10.430384 5 Li s - 131 -10.197269 7 Li s 10 2.984969 1 Li s - 76 -2.088194 5 Li pz 132 -2.034536 7 Li px - 74 1.714031 5 Li px 43 1.664415 3 H s - 134 1.664707 7 Li pz 127 -1.646687 7 Li s - - Vector 31 Occ=0.000000D+00 E=-3.446296D-02 - MO Center= -4.2D-01, -2.5D+00, -4.8D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.398429 1 Li s 102 -26.045168 6 Li s - 98 -5.933199 6 Li s 15 4.317484 1 Li px - 17 3.895914 1 Li pz 104 3.577476 6 Li py - 103 3.549567 6 Li px 105 3.444370 6 Li pz - 10 2.379150 1 Li s 16 2.320924 1 Li py - - Vector 32 Occ=0.000000D+00 E=-3.239240D-02 - MO Center= -9.6D-01, -1.8D+00, -9.5D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.567231 6 Li s 73 -13.099313 5 Li s - 131 -12.560651 7 Li s 14 6.551814 1 Li s - 76 -4.519553 5 Li pz 132 -4.453925 7 Li px - 103 -2.727846 6 Li px 105 -2.634409 6 Li pz - 104 -1.800927 6 Li py 98 -1.484658 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.820589D-02 - MO Center= -6.1D-01, -1.4D+00, -7.5D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.475441 1 Li s 102 -7.515235 6 Li s - 16 -3.615954 1 Li py 15 2.914688 1 Li px - 75 2.511300 5 Li py 73 -2.394830 5 Li s - 133 2.405832 7 Li py 17 1.963148 1 Li pz - 105 1.496759 6 Li pz 103 1.360228 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.752064D-02 - MO Center= 7.8D-01, -8.8D-01, 8.3D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.276123 7 Li s 73 7.788920 5 Li s - 17 6.876527 1 Li pz 15 -6.584285 1 Li px - 103 4.741179 6 Li px 105 -4.661556 6 Li pz - 134 4.243405 7 Li pz 74 -4.134414 5 Li px - 33 -1.753631 2 H s 53 1.432978 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.612022D-02 - MO Center= 7.0D-01, -8.7D-01, 1.8D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 11.309374 6 Li s 73 -9.673124 5 Li s - 14 -7.495406 1 Li s 98 -7.482149 6 Li s - 131 6.635159 7 Li s 33 4.777569 2 H s - 53 4.224879 4 H s 17 -4.072791 1 Li pz - 105 -3.623649 6 Li pz 10 3.282102 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.558275D-02 - MO Center= -1.2D+00, -2.3D+00, -2.1D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.213278 5 Li s 131 -51.399321 7 Li s - 15 -20.565908 1 Li px 17 20.600714 1 Li pz - 134 8.134967 7 Li pz 74 -8.004333 5 Li px - 76 7.840814 5 Li pz 132 -7.691998 7 Li px - 103 -3.880201 6 Li px 105 2.854363 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.398725D-02 - MO Center= 3.8D-02, -1.5D+00, 2.2D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 45.298302 1 Li s 131 -19.823939 7 Li s - 73 -17.958529 5 Li s 102 -6.451138 6 Li s - 134 4.965587 7 Li pz 74 4.537986 5 Li px - 10 -4.475204 1 Li s 132 -3.547280 7 Li px - 76 -3.443206 5 Li pz 17 3.127466 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.206183D-02 - MO Center= -1.2D+00, -2.1D+00, -1.4D+00, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.654620 6 Li s 73 -19.140257 5 Li s - 131 -17.515750 7 Li s 14 11.123471 1 Li s - 74 4.764797 5 Li px 134 4.519988 7 Li pz - 103 -4.266125 6 Li px 105 -4.231732 6 Li pz - 17 -3.800011 1 Li pz 76 -3.562485 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.825023D-02 - MO Center= -1.0D+00, -1.8D+00, -1.2D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 79.154741 5 Li s 131 -77.007099 7 Li s - 17 40.844400 1 Li pz 15 -40.207151 1 Li px - 74 -15.202100 5 Li px 134 14.993441 7 Li pz - 76 6.538851 5 Li pz 132 -6.023038 7 Li px - 75 -2.681891 5 Li py 133 2.572381 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.091981D-02 - MO Center= -1.1D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.369656 7 Li s 73 25.096386 5 Li s - 17 13.968493 1 Li pz 15 -13.617777 1 Li px - 69 6.071294 5 Li s 127 -5.877825 7 Li s - 13 4.706264 1 Li pz 11 -4.677457 1 Li px - 134 3.867411 7 Li pz 74 -3.728669 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.263955D-03 - MO Center= -1.1D+00, -1.2D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.705674 1 Li s 73 -15.323107 5 Li s - 131 -13.614389 7 Li s 98 6.025714 6 Li s - 10 -4.494675 1 Li s 102 -3.546313 6 Li s - 15 3.312086 1 Li px 74 3.090206 5 Li px - 76 -3.030397 5 Li pz 134 2.861633 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-8.848116D-04 - MO Center= -1.5D-01, -2.0D+00, -6.4D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.795231 1 Li s 131 -2.893660 7 Li s - 73 -2.872281 5 Li s 16 1.400123 1 Li py - 98 0.874284 6 Li s 12 -0.806702 1 Li py - 104 0.805182 6 Li py 100 -0.707535 6 Li py - 150 -0.664946 8 H s 129 -0.653588 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.417682D-03 - MO Center= -9.5D-01, -1.0D+00, -7.9D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.620463 1 Li s 102 -9.681087 6 Li s - 10 3.674739 1 Li s 98 2.622718 6 Li s - 33 -2.034239 2 H s 53 -2.042440 4 H s - 105 1.769792 6 Li pz 73 -1.681605 5 Li s - 103 1.611101 6 Li px 72 -1.418902 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247777D-02 - MO Center= -7.0D-01, -1.8D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 1.760793 7 Li s 129 -1.405178 7 Li py - 73 -1.383876 5 Li s 71 1.357606 5 Li py - 17 -1.174723 1 Li pz 14 -1.155306 1 Li s - 15 0.929602 1 Li px 67 -0.920673 5 Li py - 125 0.919930 7 Li py 102 0.841143 6 Li s - - Vector 45 Occ=0.000000D+00 E= 1.305424D-02 - MO Center= -1.4D+00, -1.8D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.426089 5 Li s 131 -16.268752 7 Li s - 17 12.949227 1 Li pz 15 -12.286292 1 Li px - 134 3.700660 7 Li pz 74 -3.651710 5 Li px - 103 3.472092 6 Li px 69 3.177042 5 Li s - 127 -3.117280 7 Li s 105 -2.991480 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.553167D-02 - MO Center= 1.8D-01, -4.1D-02, 2.5D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.604020 1 Li s 102 -17.865514 6 Li s - 73 -9.878125 5 Li s 131 -9.769464 7 Li s - 15 4.175626 1 Li px 98 -4.079829 6 Li s - 17 3.938896 1 Li pz 105 3.574524 6 Li pz - 103 3.479058 6 Li px 127 3.456196 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.840385D-02 - MO Center= 7.0D-02, 8.5D-01, 1.2D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 27.946274 6 Li s 131 -21.376610 7 Li s - 73 -20.232999 5 Li s 14 14.768716 1 Li s - 132 -4.428442 7 Li px 76 -4.334737 5 Li pz - 103 -4.108726 6 Li px 105 -3.935405 6 Li pz - 134 3.235380 7 Li pz 74 2.992651 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.166511D-02 - MO Center= -6.9D-01, -1.5D+00, -8.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 39.457724 6 Li s 14 -31.735961 1 Li s - 98 -8.970420 6 Li s 10 6.077324 1 Li s - 105 -6.040159 6 Li pz 103 -5.942375 6 Li px - 17 -5.036510 1 Li pz 15 -5.005450 1 Li px - 73 -4.436073 5 Li s 131 -3.825229 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.702094D-02 - MO Center= 2.2D-01, -1.4D+00, 9.2D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.401607 6 Li s 131 -7.339068 7 Li s - 73 -6.909201 5 Li s 105 -2.210829 6 Li pz - 103 -2.112818 6 Li px 104 -2.053426 6 Li py - 76 -1.897833 5 Li pz 132 -1.851892 7 Li px - 14 -1.555054 1 Li s 16 -1.407259 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.950509D-02 - MO Center= -4.2D-01, -1.5D+00, -5.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.617030 5 Li s 131 -25.032431 7 Li s - 15 -9.325921 1 Li px 17 9.304819 1 Li pz - 69 -5.059078 5 Li s 127 4.970608 7 Li s - 76 4.140365 5 Li pz 132 -4.028855 7 Li px - 74 -3.089770 5 Li px 103 -3.081349 6 Li px - - Vector 51 Occ=0.000000D+00 E= 3.163486D-02 - MO Center= -9.6D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.408743 5 Li s 131 -45.412171 7 Li s - 17 22.452117 1 Li pz 15 -22.127965 1 Li px - 74 -8.664341 5 Li px 134 8.664678 7 Li pz - 69 -7.924897 5 Li s 127 7.856043 7 Li s - 13 -6.472448 1 Li pz 11 6.439138 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.118373D-02 - MO Center= -6.5D-01, -1.7D+00, -6.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.343643 1 Li py 16 -2.090427 1 Li py - 8 -1.254234 1 Li py 75 0.881763 5 Li py - 100 -0.875892 6 Li py 133 0.875236 7 Li py - 71 -0.836294 5 Li py 129 -0.816818 7 Li py - 13 -0.676843 1 Li pz 17 0.659700 1 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.421995D-02 - MO Center= -1.6D+00, -2.0D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.990406 1 Li s 73 -14.594786 5 Li s - 131 -13.533723 7 Li s 10 -5.094353 1 Li s - 98 -5.057645 6 Li s 74 3.594525 5 Li px - 33 3.515189 2 H s 53 3.507862 4 H s - 134 3.440099 7 Li pz 69 2.736114 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.306256D-02 - MO Center= -1.0D-01, -1.5D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.772585 4 H s 131 3.476198 7 Li s - 98 -2.875425 6 Li s 14 -2.742231 1 Li s - 69 -2.425180 5 Li s 10 2.289741 1 Li s - 33 1.364827 2 H s 17 -0.967301 1 Li pz - 15 0.933820 1 Li px 101 0.862146 6 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.727499D-02 - MO Center= -2.9D-01, -1.2D+00, 2.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.774846 2 H s 98 -9.701866 6 Li s - 10 8.114419 1 Li s 14 -7.542576 1 Li s - 53 7.290284 4 H s 73 6.541688 5 Li s - 127 -5.106232 7 Li s 131 4.024756 7 Li s - 69 -3.675959 5 Li s 99 2.771116 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.013527D-02 - MO Center= -2.9D-01, -1.3D+00, -5.1D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.701824 4 H s 131 -11.489389 7 Li s - 73 11.289238 5 Li s 33 10.994920 2 H s - 17 7.042764 1 Li pz 15 -6.789591 1 Li px - 69 6.597306 5 Li s 127 -6.067972 7 Li s - 72 2.541969 5 Li pz 128 -2.355447 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.087612D-02 - MO Center= -3.4D-01, 3.7D-02, -4.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.915005 2 H s 53 6.666707 4 H s - 10 -3.880344 1 Li s 14 2.906327 1 Li s - 127 -2.304761 7 Li s 69 -2.205129 5 Li s - 150 -1.990572 8 H s 43 1.977298 3 H s - 11 -1.827437 1 Li px 13 -1.710515 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.661106D-02 - MO Center= 2.2D-01, 7.5D-01, 2.8D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.599565 6 Li s 53 7.672265 4 H s - 33 7.198418 2 H s 131 -4.139285 7 Li s - 73 -3.375160 5 Li s 98 -3.346199 6 Li s - 69 -2.766432 5 Li s 43 -2.671634 3 H s - 10 -2.427960 1 Li s 127 -2.335593 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.416094D-02 - MO Center= -4.9D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.183112 2 H s 53 -6.787181 4 H s - 73 5.696686 5 Li s 131 -5.414356 7 Li s - 15 -2.737165 1 Li px 17 2.749116 1 Li pz - 124 -1.549172 7 Li px 123 -1.540417 7 Li s - 68 1.490077 5 Li pz 95 1.489426 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.173891D-02 - MO Center= -3.3D-01, -1.3D+00, -2.9D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -9.909459 7 Li s 69 9.785979 5 Li s - 33 7.556189 2 H s 53 -6.664754 4 H s - 13 6.141753 1 Li pz 11 -5.967907 1 Li px - 131 5.509613 7 Li s 73 -5.083020 5 Li s - 130 2.958977 7 Li pz 70 -2.893076 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.517299D-02 - MO Center= 3.5D-02, 3.0D-01, -2.3D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.328773 6 Li s 53 -2.959557 4 H s - 69 2.943916 5 Li s 150 -2.469519 8 H s - 73 -2.413217 5 Li s 127 -2.115187 7 Li s - 43 2.060956 3 H s 98 1.836934 6 Li s - 11 -1.637388 1 Li px 149 1.463863 8 H s - - Vector 62 Occ=0.000000D+00 E= 1.007431D-01 - MO Center= -8.0D-01, -1.6D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.780815 7 Li dyz 84 0.753553 5 Li dxy - 28 0.377820 1 Li dyz 25 -0.372745 1 Li dxy - 143 0.315024 7 Li dxz 144 -0.311138 7 Li dyy - 86 0.296537 5 Li dyy 85 -0.287889 5 Li dxz - 113 0.276426 6 Li dxy 116 -0.270706 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261281D-01 - MO Center= 8.5D-02, -1.2D+00, 7.5D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.912699 2 H s 53 -3.912809 4 H s - 10 3.662803 1 Li s 94 1.974954 6 Li s - 102 1.809153 6 Li s 14 -1.475983 1 Li s - 95 -1.437655 6 Li px 97 -1.444504 6 Li pz - 68 1.226145 5 Li pz 124 1.176002 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337891D-01 - MO Center= -7.3D-01, -1.5D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.515435 4 H s 33 -4.057981 2 H s - 11 -2.626411 1 Li px 13 2.592395 1 Li pz - 127 -2.224947 7 Li s 69 2.167640 5 Li s - 130 1.100009 7 Li pz 70 -1.078981 5 Li px - 65 -1.025676 5 Li s 123 0.975317 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401558D-01 - MO Center= -5.4D-01, -1.7D+00, -1.0D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.043066 2 H s 53 3.688327 4 H s - 10 -2.246582 1 Li s 14 1.454962 1 Li s - 13 -1.093174 1 Li pz 98 -1.075017 6 Li s - 69 -1.050710 5 Li s 94 -1.012029 6 Li s - 102 -0.896788 6 Li s 84 -0.844279 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.439254D-01 - MO Center= -7.2D-01, -1.6D+00, -8.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.914527 6 Li s 73 -1.403999 5 Li s - 131 -1.399838 7 Li s 14 -0.974886 1 Li s - 84 -0.761051 5 Li dxy 145 -0.742515 7 Li dyz - 53 -0.658030 4 H s 33 -0.605833 2 H s - 103 -0.608696 6 Li px 105 -0.596482 6 Li pz - - Vector 67 Occ=0.000000D+00 E= 1.671818D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.473127 6 Li s 73 -0.918111 5 Li s - 87 -0.905064 5 Li dyz 131 -0.885013 7 Li s - 142 -0.882629 7 Li dxy 145 0.765539 7 Li dyz - 84 0.751017 5 Li dxy 14 -0.549143 1 Li s - 43 -0.435300 3 H s 113 -0.405649 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834485D-01 - MO Center= 2.6D-01, -1.1D+00, 2.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.067794 6 Li dyz 113 1.054241 6 Li dxy - 142 0.677220 7 Li dxy 87 -0.657395 5 Li dyz - 117 0.324476 6 Li dzz 112 -0.293353 6 Li dxx - 144 0.284017 7 Li dyy 86 -0.280324 5 Li dyy - 85 0.278111 5 Li dxz 143 -0.278531 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.982701D-01 - MO Center= -2.9D-01, -1.4D+00, -2.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.409893 6 Li s 33 -2.413392 2 H s - 53 -2.295171 4 H s 102 -1.585797 6 Li s - 127 -1.548618 7 Li s 69 -1.481494 5 Li s - 99 -1.343118 6 Li px 101 -1.310425 6 Li pz - 14 1.239381 1 Li s 85 1.132708 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141841D-01 - MO Center= -3.0D-01, -1.4D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.545241 2 H s 53 11.997125 4 H s - 98 -9.264865 6 Li s 14 -5.562350 1 Li s - 94 -3.942739 6 Li s 127 -3.458576 7 Li s - 69 -3.349483 5 Li s 6 -2.842799 1 Li s - 123 -2.649503 7 Li s 65 -2.501678 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.243499D-01 - MO Center= 3.6D-01, -1.0D+00, 2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.842077 6 Li s 14 -4.464371 1 Li s - 33 -3.457139 2 H s 53 -2.978180 4 H s - 131 2.222156 7 Li s 73 2.144563 5 Li s - 32 -1.732290 2 H s 52 -1.456951 4 H s - 94 1.265375 6 Li s 114 -1.260743 6 Li dxz - - Vector 72 Occ=0.000000D+00 E= 2.346461D-01 - MO Center= -2.9D-01, -1.4D+00, -3.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.397938 5 Li s 131 -6.134840 7 Li s - 17 4.588779 1 Li pz 15 -4.528270 1 Li px - 69 2.856972 5 Li s 127 -2.843303 7 Li s - 53 -2.416175 4 H s 33 2.266041 2 H s - 52 -1.611427 4 H s 32 1.492198 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458251D-01 - MO Center= -9.5D-01, -1.8D+00, -9.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.779128 4 H s 33 6.483071 2 H s - 73 -5.186206 5 Li s 131 5.087299 7 Li s - 69 2.771442 5 Li s 127 -2.771138 7 Li s - 15 2.053909 1 Li px 17 -2.035817 1 Li pz - 32 2.034759 2 H s 52 -1.893089 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.541952D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.466566 6 Li s 14 -1.239075 1 Li s - 113 -1.084270 6 Li dxy 28 -1.049955 1 Li dyz - 116 -1.046516 6 Li dyz 25 -1.025173 1 Li dxy - 26 0.833995 1 Li dxz 27 -0.816156 1 Li dyy - 115 -0.770384 6 Li dyy 98 0.747215 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764608D-01 - MO Center= -9.8D-02, -1.2D+00, -1.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.958177 1 Li s 94 5.326381 6 Li s - 53 -5.182307 4 H s 33 -5.051365 2 H s - 32 -4.952032 2 H s 52 -4.924865 4 H s - 102 -3.433145 6 Li s 97 -3.327585 6 Li pz - 95 -3.309973 6 Li px 68 3.202012 5 Li pz - - Vector 76 Occ=0.000000D+00 E= 2.781901D-01 - MO Center= -9.8D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.109857 2 H s 53 -1.457955 4 H s - 32 1.408695 2 H s 28 1.281067 1 Li dyz - 25 -1.261975 1 Li dxy 145 0.954949 7 Li dyz - 52 -0.939325 4 H s 84 -0.927308 5 Li dxy - 142 -0.820016 7 Li dxy 95 0.815871 6 Li px - - Vector 77 Occ=0.000000D+00 E= 2.807886D-01 - MO Center= -8.1D-01, -1.7D+00, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -9.107000 4 H s 33 8.967683 2 H s - 52 -5.805902 4 H s 32 5.731135 2 H s - 97 -3.463923 6 Li pz 69 3.304201 5 Li s - 127 -3.225577 7 Li s 95 3.127676 6 Li px - 68 3.085041 5 Li pz 124 -2.992967 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.997745D-01 - MO Center= -4.0D-01, -1.4D+00, -4.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.732514 1 Li s 102 -11.774931 6 Li s - 10 -5.609386 1 Li s 6 -4.820728 1 Li s - 7 -3.857012 1 Li px 9 -3.608628 1 Li pz - 95 -3.068318 6 Li px 94 2.978339 6 Li s - 53 2.806489 4 H s 97 -2.819550 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.125333D-01 - MO Center= -6.2D-01, -1.6D+00, -6.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.858794 4 H s 33 6.784426 2 H s - 69 6.089528 5 Li s 127 -6.023375 7 Li s - 131 5.392790 7 Li s 73 -5.226608 5 Li s - 65 3.649038 5 Li s 123 -3.620667 7 Li s - 52 -3.435405 4 H s 32 3.344752 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315737D-01 - MO Center= -3.3D-01, -7.9D-01, -3.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.675612 1 Li s 73 -6.485378 5 Li s - 131 -6.363080 7 Li s 10 -2.702415 1 Li s - 65 2.525244 5 Li s 123 2.458792 7 Li s - 26 2.003429 1 Li dxz 69 1.824090 5 Li s - 127 1.823095 7 Li s 102 1.768870 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.614743D-01 - MO Center= 2.9D-01, 2.1D+00, 2.6D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.009225 6 Li s 14 -5.015128 1 Li s - 53 4.645276 4 H s 33 4.436719 2 H s - 73 -4.204942 5 Li s 131 -4.089752 7 Li s - 98 -3.158535 6 Li s 103 -2.328691 6 Li px - 105 -2.296641 6 Li pz 42 1.441179 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.619442D-01 - MO Center= -5.0D-01, -1.4D+00, -3.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.824563 1 Li s 131 -2.221631 7 Li s - 53 -2.115021 4 H s 33 -2.032338 2 H s - 73 -2.027272 5 Li s 102 1.556270 6 Li s - 6 -1.230395 1 Li s 10 -1.203885 1 Li s - 127 1.209548 7 Li s 69 1.165226 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.625457D-01 - MO Center= -1.6D-01, -3.1D-01, -4.5D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.677220 5 Li s 102 -6.236037 6 Li s - 33 4.923535 2 H s 14 -3.000063 1 Li s - 17 2.578317 1 Li pz 15 -2.087716 1 Li px - 10 1.885138 1 Li s 127 -1.635538 7 Li s - 6 1.606133 1 Li s 76 1.557748 5 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.642268D-01 - MO Center= -3.2D-01, -1.2D+00, -2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.937529 7 Li s 73 -10.293387 5 Li s - 53 7.823236 4 H s 33 -6.471946 2 H s - 15 5.489448 1 Li px 17 -5.368715 1 Li pz - 52 3.049064 4 H s 32 -2.856791 2 H s - 102 -2.853203 6 Li s 95 -2.441935 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715696D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.521235 1 Li s 10 2.443879 1 Li s - 94 -2.407956 6 Li s 102 -2.083149 6 Li s - 98 -2.027817 6 Li s 53 1.459987 4 H s - 6 1.213150 1 Li s 69 -1.167132 5 Li s - 33 1.065095 2 H s 24 -1.018785 1 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.732978D-01 - MO Center= -6.5D-01, -1.6D+00, -9.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.187617 5 Li py 125 -1.119511 7 Li py - 63 -0.849507 5 Li py 121 0.799188 7 Li py - 71 -0.728574 5 Li py 129 0.681761 7 Li py - 28 0.536389 1 Li dyz 25 -0.524525 1 Li dxy - 124 0.348499 7 Li px 66 -0.339955 5 Li px - - Vector 87 Occ=0.000000D+00 E= 3.867123D-01 - MO Center= -8.0D-01, -1.6D+00, -4.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.541942 6 Li s 53 -2.952987 4 H s - 33 -2.448147 2 H s 73 -2.020525 5 Li s - 94 -1.942365 6 Li s 131 -1.640535 7 Li s - 115 1.610188 6 Li dyy 117 1.579860 6 Li dzz - 112 1.482046 6 Li dxx 69 1.235047 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890829D-01 - MO Center= 1.8D-01, -1.2D+00, -1.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.045099 2 H s 53 -2.375655 4 H s - 13 -0.981803 1 Li pz 11 0.804099 1 Li px - 31 0.698449 2 H s 51 -0.690278 4 H s - 112 -0.661571 6 Li dxx 66 -0.629160 5 Li px - 101 -0.619397 6 Li pz 99 0.607955 6 Li px - - Vector 89 Occ=0.000000D+00 E= 3.932377D-01 - MO Center= 6.6D-01, -7.2D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.441195 6 Li py 92 -1.106855 6 Li py - 102 -1.079551 6 Li s 100 -1.022225 6 Li py - 131 0.569986 7 Li s 104 0.561432 6 Li py - 95 -0.507527 6 Li px 73 0.460309 5 Li s - 97 -0.445619 6 Li pz 8 -0.432131 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126430D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.666639 1 Li py 12 -1.225268 1 Li py - 4 -1.178953 1 Li py 16 0.778692 1 Li py - 7 -0.436214 1 Li px 9 -0.392630 1 Li pz - 53 0.390848 4 H s 75 -0.388329 5 Li py - 133 -0.385571 7 Li py 11 0.369740 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.152513D-01 - MO Center= -1.2D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.955678 2 H s 53 5.606104 4 H s - 98 -3.426517 6 Li s 95 2.750619 6 Li px - 97 2.531875 6 Li pz 124 -2.220739 7 Li px - 68 -2.160148 5 Li pz 141 -2.144862 7 Li dxx - 88 -2.118466 5 Li dzz 14 2.027646 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255508D-01 - MO Center= -1.4D-01, -1.2D+00, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.632651 4 H s 33 -4.974722 2 H s - 97 3.135207 6 Li pz 95 -2.978927 6 Li px - 52 2.861707 4 H s 32 -2.630189 2 H s - 69 -2.292165 5 Li s 131 -2.290493 7 Li s - 73 2.172056 5 Li s 127 2.180780 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.435315D-01 - MO Center= -5.6D-01, -1.0D+00, -5.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.803509 2 H s 53 5.367253 4 H s - 26 -5.170355 1 Li dxz 98 -3.946422 6 Li s - 68 -2.951249 5 Li pz 124 -2.914406 7 Li px - 88 -2.482189 5 Li dzz 102 2.479458 6 Li s - 141 -2.440476 7 Li dxx 32 2.391621 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.593175D-01 - MO Center= 7.7D-01, 3.9D+00, 8.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.261600 4 H s 7 1.251506 1 Li px - 9 -1.228248 1 Li pz 32 1.127143 2 H s - 53 -0.932587 4 H s 13 0.772778 1 Li pz - 11 -0.755500 1 Li px 131 -0.717350 7 Li s - 73 0.671079 5 Li s 69 0.597483 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.696981D-01 - MO Center= -8.4D-01, -1.3D+00, -8.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.114917 5 Li s 131 -6.990411 7 Li s - 53 5.281692 4 H s 69 -5.258841 5 Li s - 52 5.189193 4 H s 127 5.095957 7 Li s - 32 -5.005623 2 H s 33 -4.975281 2 H s - 9 4.177370 1 Li pz 7 -3.945212 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.869021D-01 - MO Center= -3.7D-01, -5.2D-01, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.360291 1 Li dxx 29 3.282115 1 Li dzz - 95 2.545107 6 Li px 7 2.451365 1 Li px - 97 2.189987 6 Li pz 9 2.000970 1 Li pz - 6 -1.986480 1 Li s 112 -1.971934 6 Li dxx - 117 -1.830264 6 Li dzz 102 1.807838 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.079820D-01 - MO Center= 5.7D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.421112 6 Li s 33 -4.803220 2 H s - 53 -4.670703 4 H s 94 2.312350 6 Li s - 99 -1.760332 6 Li px 10 -1.719652 1 Li s - 101 -1.724752 6 Li pz 124 1.516701 7 Li px - 68 1.504009 5 Li pz 141 1.389589 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.753 0.892 0.718 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.757 0.897 0.990 0.960 0.943 0.892 0.862 0.798 0.758 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.704 0.702 0.639 0.710 0.686 0.972 0.608 0.666 0.726 0.623 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.836 0.660 0.937 0.639 0.857 0.834 0.790 0.885 0.835 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.902 0.907 0.887 0.881 0.959 0.827 0.939 0.656 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.701 0.949 0.964 0.907 0.945 0.946 0.937 0.724 0.972 0.707 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.965 0.951 0.959 0.970 0.959 0.986 0.994 0.995 0.951 0.948 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.837 0.828 0.995 0.991 0.952 0.929 0.950 0.952 0.913 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.741 0.935 0.924 0.889 0.736 0.899 0.986 0.673 0.788 0.885 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.973 0.996 0.996 0.992 0.994 0.992 0.911 0.903 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.968 0.970 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.966 0.875 0.880 0.897 0.656 0.869 0.912 0.821 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.767 0.762 0.846 0.962 0.984 0.777 0.998 0.997 0.981 1.000 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.935 0.917 0.975 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60877918 y = -2.01921894 z = -0.61464247 - - moments of inertia (a.u.) - ------------------ - 625.703073627491 -88.670035364589 217.329507994843 - -88.670035364589 722.007297752525 -88.013658655147 - 217.329507994843 -88.013658655147 614.973669388190 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.209992 4.852884 1.830154 -6.473046 - 1 0 1 0 -2.109647 11.293815 7.277798 -20.681261 - 1 0 0 1 0.254721 4.929567 1.855552 -6.530398 - - 2 2 0 0 3.826450 -94.080477 -68.166155 166.073082 - 2 1 1 0 0.602278 -41.902436 -29.694018 72.198732 - 2 1 0 1 -18.021803 36.275689 34.578342 -88.875834 - 2 0 2 0 -11.164625 -144.755997 -122.599541 256.190913 - 2 0 1 1 0.272956 -42.294665 -30.019742 72.587363 - 2 0 0 2 4.341801 -96.672729 -69.936351 170.950882 - - Line search: - step= 1.00 grad=-1.7D-06 hess= 3.6D-07 energy= -29.708995 mode=accept - new step= 1.00 predicted energy= -29.708995 - - -------- - Step 67 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11663485 -1.85790716 -1.12258533 - 2 h 1.0000 -1.16819091 -1.24423384 1.04951353 - 3 h 1.0000 0.63482319 4.45877869 0.66114578 - 4 h 1.0000 1.05726935 -1.25554147 -1.18255776 - 5 li 3.0000 1.60381028 -1.62097028 -3.12161063 - 6 li 3.0000 0.86528172 -0.71492780 0.84560056 - 7 li 3.0000 -3.07752476 -1.63331711 1.65624655 - 8 h 1.0000 1.22591249 4.57831109 1.24320678 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5562509957 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4730461408 -20.6812606392 -6.5303983471 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708994820408 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.110134 -3.510935 -2.121379 0.000035 0.000035 -0.000008 - 2 h -2.207561 -2.351261 1.983293 -0.000048 0.000067 -0.000046 - 3 h 1.199642 8.425870 1.249384 0.000187 -0.000003 0.000184 - 4 h 1.997949 -2.372629 -2.234710 0.000043 -0.000091 0.000021 - 5 li 3.030762 -3.063190 -5.898989 -0.000031 0.000027 -0.000033 - 6 li 1.635145 -1.351018 1.597953 -0.000037 -0.000026 0.000040 - 7 li -5.815679 -3.086522 3.129852 0.000039 -0.000030 0.000025 - 8 h 2.316639 8.651753 2.349320 -0.000188 0.000021 -0.000183 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.14 | - ---------------------------------------- - | WALL | 0.01 | 4.30 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 67 -29.70899482 -1.4D-06 0.00019 0.00008 0.00685 0.02211 3713.0 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3637.7 - Time prior to 1st pass: 3637.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089888327 -4.53D+01 8.91D-05 1.66D-05 3641.2 - 3.21D-05 1.63D-05 - d= 0,ls=0.0,diis 2 -29.7089850385 3.79D-06 3.36D-04 4.00D-06 3644.7 - 3.40D-05 1.49D-06 - d= 0,ls=0.0,diis 3 -29.7088420315 1.43D-04 2.73D-04 5.00D-05 3648.1 - 2.18D-05 1.63D-05 - d= 0,ls=0.0,diis 4 -29.7089960880 -1.54D-04 1.57D-05 1.52D-07 3651.6 - 2.13D-06 6.91D-08 - d= 0,ls=0.0,diis 5 -29.7089964214 -3.33D-07 8.02D-06 1.66D-08 3655.0 - 1.06D-06 5.41D-09 - - - Total DFT energy = -29.708996421367 - One electron energy = -69.917897965535 - Coulomb energy = 30.483023810398 - Exchange-Corr. energy = -5.829823017043 - Nuclear repulsion energy = 15.555700750813 - - Numeric. integr. density = 14.999999578487 - - Total iterative time = 17.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782395D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587468 7 Li s 119 0.434822 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780896D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587475 5 Li s 61 0.434996 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772203D+00 - MO Center= 8.6D-01, -7.1D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434260 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751866D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588282 1 Li s 2 0.429694 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417848D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246455 3 H s 148 0.247020 8 H s - 102 0.211187 6 Li s 42 0.195360 3 H s - 149 0.183508 8 H s 40 0.182160 3 H s - 147 0.181817 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918388D-01 - MO Center= -1.5D-01, -1.3D+00, -8.7D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.315833 2 H s 52 0.308836 4 H s - 94 0.234677 6 Li s 6 0.188844 1 Li s - 31 0.169197 2 H s 51 0.163053 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.652022D-01 - MO Center= -9.4D-02, -1.3D+00, -1.7D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.335063 4 H s 32 0.322543 2 H s - 51 -0.188603 4 H s 31 0.183344 2 H s - 73 0.158380 5 Li s 131 -0.153147 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612589D-01 - MO Center= -1.5D+00, -2.1D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283071 6 Li s 10 0.258577 1 Li s - 65 0.230632 5 Li s 123 0.229569 7 Li s - 6 0.226984 1 Li s 127 0.219871 7 Li s - 69 0.212700 5 Li s 98 -0.160864 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471433D-01 - MO Center= -1.5D+00, -2.0D+00, -1.1D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.332218 7 Li s 65 0.302664 5 Li s - 131 -0.303552 7 Li s 73 0.288314 5 Li s - 127 -0.239024 7 Li s 69 0.198591 5 Li s - 124 0.175759 7 Li px 33 0.164021 2 H s - 68 -0.164792 5 Li pz 11 0.150889 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.321784D-01 - MO Center= 2.4D-01, -1.2D+00, 1.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.199260 1 Li s 102 -0.546522 6 Li s - 98 -0.526599 6 Li s 73 -0.426167 5 Li s - 131 -0.410405 7 Li s 69 -0.393590 5 Li s - 10 0.381448 1 Li s 127 -0.373638 7 Li s - 6 0.264048 1 Li s 94 -0.243723 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208786D-01 - MO Center= -3.3D-01, -1.8D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.525949 6 Li s 102 0.287894 6 Li s - 33 -0.276327 2 H s 100 -0.260275 6 Li py - 53 -0.249301 4 H s 73 -0.213994 5 Li s - 131 -0.206995 7 Li s 8 -0.166875 1 Li py - 43 -0.160791 3 H s 14 0.155208 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169527D-01 - MO Center= 4.3D-01, -6.9D-01, 2.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.389478 6 Li s 73 -0.613984 5 Li s - 131 -0.456866 7 Li s 98 0.409293 6 Li s - 94 0.309576 6 Li s 33 -0.265374 2 H s - 10 0.258324 1 Li s 101 0.222006 6 Li pz - 53 -0.217279 4 H s 99 0.186547 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139082D-01 - MO Center= 1.7D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.627104 7 Li s 73 1.612425 5 Li s - 17 0.702117 1 Li pz 15 -0.696728 1 Li px - 53 -0.419875 4 H s 33 0.371797 2 H s - 130 -0.339691 7 Li pz 99 0.330720 6 Li px - 70 0.329062 5 Li px 101 -0.310237 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.834085D-02 - MO Center= -8.0D-01, -1.7D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.397014 7 Li py 71 0.391271 5 Li py - 131 -0.289817 7 Li s 73 0.272008 5 Li s - 67 0.195243 5 Li py 125 -0.194584 7 Li py - 133 -0.194392 7 Li py 75 0.186078 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.572052D-02 - MO Center= 2.0D-01, -3.4D-01, 2.8D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062481 2 H s 53 1.010052 4 H s - 14 -0.903307 1 Li s 10 0.768978 1 Li s - 43 -0.697937 3 H s 98 -0.633130 6 Li s - 150 0.626678 8 H s 100 0.591154 6 Li py - 99 0.528352 6 Li px 101 0.523927 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.355089D-02 - MO Center= 6.7D-01, -7.7D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.615678 1 Li s 98 1.266376 6 Li s - 73 -0.995379 5 Li s 100 -0.930073 6 Li py - 131 -0.916951 7 Li s 102 -0.862673 6 Li s - 104 -0.661474 6 Li py 16 0.566972 1 Li py - 10 -0.518858 1 Li s 53 -0.467981 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.877728D-02 - MO Center= 8.4D-01, -7.4D-01, 5.7D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.460537 7 Li s 73 2.287291 5 Li s - 53 1.739626 4 H s 33 -1.701024 2 H s - 17 1.116615 1 Li pz 15 -0.903223 1 Li px - 105 0.763145 6 Li pz 99 -0.734569 6 Li px - 101 0.713711 6 Li pz 103 -0.710398 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.847616D-02 - MO Center= -5.9D-01, -6.5D-01, -3.1D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.064240 1 Li s 102 -2.419587 6 Li s - 73 -2.314144 5 Li s 131 -1.510780 7 Li s - 15 1.264058 1 Li px 10 -0.987993 1 Li s - 17 0.923015 1 Li pz 43 0.697482 3 H s - 150 -0.659506 8 H s 127 -0.583757 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.187427D-02 - MO Center= 6.7D-03, -3.5D-01, 1.1D-02, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.542634 6 Li s 73 -1.752685 5 Li s - 131 -1.756701 7 Li s 98 -1.220912 6 Li s - 132 -0.522513 7 Li px 76 -0.515258 5 Li pz - 33 0.442846 2 H s 53 0.410744 4 H s - 103 -0.398551 6 Li px 105 -0.394661 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.095816D-02 - MO Center= -1.5D+00, -1.3D+00, -8.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.969036 6 Li s 131 -2.167732 7 Li s - 73 -1.499869 5 Li s 98 1.150114 6 Li s - 10 -1.103698 1 Li s 127 0.964309 7 Li s - 150 -0.956193 8 H s 43 0.873379 3 H s - 69 0.830464 5 Li s 103 -0.831377 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.919158D-02 - MO Center= 1.6D-01, -1.4D+00, 1.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.868170 1 Li s 73 -2.506092 5 Li s - 131 -2.206521 7 Li s 98 -1.004866 6 Li s - 15 0.921709 1 Li px 17 0.791471 1 Li pz - 12 0.600329 1 Li py 133 -0.573256 7 Li py - 16 0.569572 1 Li py 75 -0.565586 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.669974D-02 - MO Center= -2.1D+00, -2.2D+00, -2.4D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.618029 5 Li s 131 -6.448867 7 Li s - 17 2.011091 1 Li pz 15 -1.990447 1 Li px - 74 -1.023068 5 Li px 134 1.014956 7 Li pz - 69 -0.987824 5 Li s 127 0.924440 7 Li s - 76 0.510893 5 Li pz 105 0.487511 6 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.395541D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.189516 1 Li py 14 -1.175094 1 Li s - 98 -1.154565 6 Li s 102 1.007804 6 Li s - 75 -0.907020 5 Li py 133 -0.880027 7 Li py - 17 -0.832203 1 Li pz 15 -0.778847 1 Li px - 33 0.777934 2 H s 53 0.775080 4 H s - - Vector 24 Occ=0.000000D+00 E=-6.177803D-02 - MO Center= -8.9D-01, -1.5D+00, -1.5D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.791534 5 Li s 131 -5.332134 7 Li s - 15 -1.753213 1 Li px 105 1.531157 6 Li pz - 103 -1.505271 6 Li px 17 1.461651 1 Li pz - 76 1.286981 5 Li pz 13 -1.097164 1 Li pz - 132 -1.076204 7 Li px 11 0.993688 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.075339D-02 - MO Center= -1.7D+00, -2.0D+00, -2.6D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.240748 1 Li s 10 2.013526 1 Li s - 131 -1.414452 7 Li s 17 1.300239 1 Li pz - 15 1.012409 1 Li px 69 -0.957226 5 Li s - 102 -0.937282 6 Li s 132 -0.940648 7 Li px - 127 -0.797773 7 Li s 98 0.771231 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.535134D-02 - MO Center= -7.4D-01, -1.8D+00, -6.6D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.356652 5 Li s 131 -1.320734 7 Li s - 133 -1.035857 7 Li py 75 0.979151 5 Li py - 15 -0.788966 1 Li px 17 0.779276 1 Li pz - 74 -0.630008 5 Li px 134 0.624673 7 Li pz - 71 -0.273767 5 Li py 129 0.271610 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.195180D-02 - MO Center= 2.4D-01, -1.0D+00, 1.2D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.521424 7 Li s 73 13.161641 5 Li s - 105 3.710123 6 Li pz 103 -3.646899 6 Li px - 76 3.598527 5 Li pz 132 -3.597965 7 Li px - 69 2.461291 5 Li s 127 -2.407115 7 Li s - 134 1.842269 7 Li pz 13 1.730464 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.090180D-02 - MO Center= 1.7D+00, 2.5D-01, 1.7D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.873053 5 Li s 102 -2.784115 6 Li s - 131 2.690786 7 Li s 14 -2.548875 1 Li s - 150 -1.561884 8 H s 104 -1.350211 6 Li py - 105 1.240764 6 Li pz 43 1.219362 3 H s - 103 1.221602 6 Li px 100 1.189332 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.737945D-02 - MO Center= -1.7D+00, 4.9D-01, -1.7D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.401368 1 Li s 102 -31.821595 6 Li s - 15 5.406997 1 Li px 17 5.194364 1 Li pz - 103 4.860851 6 Li px 105 4.712971 6 Li pz - 16 4.101620 1 Li py 73 -3.083814 5 Li s - 131 -2.367689 7 Li s 43 -2.349684 3 H s - - Vector 30 Occ=0.000000D+00 E=-4.304003D-02 - MO Center= -1.4D+00, -1.9D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.922528 1 Li s 131 -13.111266 7 Li s - 102 -12.722706 6 Li s 73 -12.191427 5 Li s - 134 3.888139 7 Li pz 74 3.696852 5 Li px - 10 2.587690 1 Li s 103 2.061215 6 Li px - 105 1.986704 6 Li pz 17 1.761228 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.044761D-02 - MO Center= 7.1D-01, -5.8D-01, 7.2D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.222563 1 Li s 102 -27.126043 6 Li s - 98 -5.904486 6 Li s 15 5.326329 1 Li px - 17 5.055710 1 Li pz 103 4.254210 6 Li px - 105 4.238391 6 Li pz 73 -3.646191 5 Li s - 104 3.612620 6 Li py 10 3.383227 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.982973D-02 - MO Center= 1.8D-01, -1.4D+00, 3.7D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.294386 6 Li s 131 -14.535162 7 Li s - 73 -13.139161 5 Li s 14 9.933428 1 Li s - 132 -4.132156 7 Li px 76 -3.911576 5 Li pz - 98 1.909654 6 Li s 103 -1.717326 6 Li px - 105 -1.491590 6 Li pz 10 1.413262 1 Li s - - Vector 33 Occ=0.000000D+00 E=-3.575766D-02 - MO Center= -6.7D-01, -1.7D+00, -8.0D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.695874 1 Li s 102 -5.413591 6 Li s - 16 -3.349110 1 Li py 131 -3.036602 7 Li s - 17 2.906027 1 Li pz 133 2.454818 7 Li py - 75 2.431046 5 Li py 15 1.141901 1 Li px - 98 -1.083649 6 Li s 12 1.072490 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.502325D-02 - MO Center= -3.6D-01, -1.5D+00, -4.2D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.130853 5 Li s 131 -70.231709 7 Li s - 17 32.758483 1 Li pz 15 -32.436502 1 Li px - 74 -11.204847 5 Li px 134 10.978867 7 Li pz - 76 8.191283 5 Li pz 132 -7.579369 7 Li px - 103 -3.994806 6 Li px 105 3.918872 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.433179D-02 - MO Center= -3.0D-01, -1.6D+00, -4.5D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 41.006256 5 Li s 131 -39.133677 7 Li s - 17 17.776152 1 Li pz 15 -17.497085 1 Li px - 74 -7.002841 5 Li px 134 6.867629 7 Li pz - 76 5.815361 5 Li pz 132 -5.437471 7 Li px - 33 -2.367125 2 H s 13 2.239118 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.214333D-02 - MO Center= -9.9D-01, -1.7D+00, -7.2D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.999080 1 Li s 131 -30.349045 7 Li s - 73 -27.444653 5 Li s 102 21.393006 6 Li s - 134 6.818088 7 Li pz 132 -6.152360 7 Li px - 74 6.084734 5 Li px 76 -6.040355 5 Li pz - 105 -3.360826 6 Li pz 103 -3.300697 6 Li px - - Vector 37 Occ=0.000000D+00 E=-2.955921D-02 - MO Center= -2.6D-01, -1.4D+00, -4.2D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.901171 5 Li s 131 -61.204080 7 Li s - 17 35.129888 1 Li pz 15 -33.890138 1 Li px - 74 -13.746532 5 Li px 134 13.484489 7 Li pz - 76 4.460767 5 Li pz 103 4.401496 6 Li px - 132 -3.995981 7 Li px 105 -3.601719 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.826885D-02 - MO Center= 2.0D+00, -2.6D-01, 2.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.346278 6 Li s 14 -14.961164 1 Li s - 131 -8.149490 7 Li s 98 -6.543556 6 Li s - 33 5.566013 2 H s 53 5.592800 4 H s - 105 -5.006231 6 Li pz 103 -4.510518 6 Li px - 15 -4.240634 1 Li px 104 -3.164219 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.672580D-02 - MO Center= -8.2D-02, -1.6D+00, -6.9D-02, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.568285 1 Li s 73 -12.006852 5 Li s - 102 -10.728332 6 Li s 10 -7.236409 1 Li s - 131 -7.028557 7 Li s 15 4.711451 1 Li px - 74 2.684580 5 Li px 98 2.630719 6 Li s - 76 -2.375347 5 Li pz 105 2.367305 6 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.621795D-02 - MO Center= -5.5D-01, -1.6D+00, -9.0D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.343999 5 Li s 127 -7.055659 7 Li s - 11 -4.748505 1 Li px 13 4.758447 1 Li pz - 70 -3.101739 5 Li px 130 3.046549 7 Li pz - 17 2.736739 1 Li pz 72 2.665096 5 Li pz - 15 -2.586184 1 Li px 128 -2.535736 7 Li px - - Vector 41 Occ=0.000000D+00 E=-7.929749D-03 - MO Center= -1.2D-02, -6.6D-01, -6.4D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -10.898366 5 Li s 14 10.761632 1 Li s - 131 -9.498438 7 Li s 102 9.194235 6 Li s - 98 4.536870 6 Li s 10 -3.373539 1 Li s - 76 -2.547468 5 Li pz 33 -2.435279 2 H s - 53 -2.411857 4 H s 132 -2.388843 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.787790D-03 - MO Center= -1.4D-01, -1.0D+00, -4.9D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.686978 6 Li s 14 -1.631510 1 Li s - 100 -0.968108 6 Li py 131 -0.958390 7 Li s - 73 -0.829344 5 Li s 96 0.773210 6 Li py - 98 0.770214 6 Li s 103 -0.742095 6 Li px - 12 -0.734327 1 Li py 105 -0.733000 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.909132D-03 - MO Center= -7.4D-01, -1.4D+00, -6.6D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.490221 6 Li s 14 -8.709823 1 Li s - 98 -7.663839 6 Li s 33 3.103497 2 H s - 53 3.037890 4 H s 73 -2.657667 5 Li s - 131 -2.428262 7 Li s 105 -2.319570 6 Li pz - 103 -2.293369 6 Li px 72 1.693179 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.401091D-02 - MO Center= 1.8D-01, 4.7D-01, 2.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.363578 1 Li s 102 -30.951824 6 Li s - 17 6.068954 1 Li pz 103 5.624770 6 Li px - 105 5.027867 6 Li pz 131 -3.682145 7 Li s - 15 3.619799 1 Li px 16 2.617212 1 Li py - 69 2.352410 5 Li s 127 2.274878 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.512973D-02 - MO Center= -8.4D-01, -1.7D+00, -7.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 23.006402 7 Li s 73 -18.167937 5 Li s - 17 -14.340718 1 Li pz 15 13.992229 1 Li px - 134 -5.091557 7 Li pz 74 4.444190 5 Li px - 102 -3.908959 6 Li s 105 3.865517 6 Li pz - 13 2.971667 1 Li pz 103 -2.603687 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.595225D-02 - MO Center= -3.6D-01, 5.0D-02, 2.3D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.136976 1 Li s 73 -18.401040 5 Li s - 131 -10.193674 7 Li s 102 9.568465 6 Li s - 10 -5.524183 1 Li s 98 5.089584 6 Li s - 15 4.503097 1 Li px 76 -3.259755 5 Li pz - 132 -3.035261 7 Li px 74 2.724225 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.624169D-02 - MO Center= -5.4D-01, -1.6D+00, -9.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.648653 1 Li s 131 -3.877707 7 Li s - 73 -2.274510 5 Li s 102 1.736583 6 Li s - 71 1.425115 5 Li py 129 -1.297765 7 Li py - 10 -1.215580 1 Li s 75 -1.051756 5 Li py - 98 1.046064 6 Li s 132 -1.001276 7 Li px - - Vector 48 Occ=0.000000D+00 E= 2.584550D-02 - MO Center= -4.4D-01, -1.3D+00, -5.2D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.638759 6 Li s 14 -15.597557 1 Li s - 131 -8.573025 7 Li s 73 -8.078964 5 Li s - 98 -7.456314 6 Li s 10 6.798408 1 Li s - 103 -4.566406 6 Li px 105 -4.426444 6 Li pz - 15 -3.444177 1 Li px 17 -3.171477 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.770310D-02 - MO Center= -1.3D-01, -1.4D+00, -1.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.367002 6 Li s 131 -11.033328 7 Li s - 15 -3.999393 1 Li px 14 -2.665029 1 Li s - 105 -2.450093 6 Li pz 17 2.427901 1 Li pz - 134 1.991002 7 Li pz 99 -1.862424 6 Li px - 104 -1.745256 6 Li py 132 -1.685202 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.812698D-02 - MO Center= -4.2D-01, -1.4D+00, -5.5D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.481109 5 Li s 131 -9.211659 7 Li s - 17 6.564610 1 Li pz 15 -5.894138 1 Li px - 102 -5.387493 6 Li s 74 -3.125408 5 Li px - 134 2.905801 7 Li pz 127 2.281480 7 Li s - 101 2.259726 6 Li pz 11 2.230585 1 Li px - - Vector 51 Occ=0.000000D+00 E= 3.832072D-02 - MO Center= -5.7D-01, -1.6D+00, -7.0D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.603513 5 Li s 131 -37.226947 7 Li s - 17 15.799469 1 Li pz 15 -15.632279 1 Li px - 69 -9.903940 5 Li s 127 9.671534 7 Li s - 74 -6.115236 5 Li px 134 6.064122 7 Li pz - 76 5.213319 5 Li pz 11 5.143325 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.326090D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.936294 1 Li s 73 -16.856971 5 Li s - 131 -16.200756 7 Li s 10 -5.700345 1 Li s - 98 -4.038430 6 Li s 74 3.829095 5 Li px - 127 3.786158 7 Li s 134 3.776363 7 Li pz - 69 3.706614 5 Li s 76 -2.862417 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.414283D-02 - MO Center= -1.1D+00, -1.5D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.777553 1 Li s 73 -3.750399 5 Li s - 131 -2.711813 7 Li s 12 -2.402534 1 Li py - 16 2.147778 1 Li py 102 1.705299 6 Li s - 8 1.312348 1 Li py 74 1.068933 5 Li px - 98 -1.045605 6 Li s 13 0.954341 1 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.513886D-02 - MO Center= -1.9D-01, -1.7D+00, -3.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.491009 5 Li s 131 -17.191325 7 Li s - 53 -9.872491 4 H s 17 9.240309 1 Li pz - 33 9.230095 2 H s 15 -9.037914 1 Li px - 134 2.708030 7 Li pz 74 -2.687864 5 Li px - 69 2.145994 5 Li s 13 -1.965661 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.807920D-02 - MO Center= -4.2D-01, -1.1D+00, -2.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.655820 5 Li s 33 4.240311 2 H s - 131 -2.216323 7 Li s 98 -2.057182 6 Li s - 14 -1.924026 1 Li s 17 1.918419 1 Li pz - 15 -1.893389 1 Li px 127 -1.423128 7 Li s - 10 1.262655 1 Li s 53 1.040757 4 H s - - Vector 56 Occ=0.000000D+00 E= 6.443391D-02 - MO Center= 5.3D-02, -8.1D-01, 2.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.522848 2 H s 53 9.336302 4 H s - 98 -9.333101 6 Li s 10 6.995546 1 Li s - 14 -7.014110 1 Li s 131 5.551693 7 Li s - 127 -5.363788 7 Li s 69 -4.144113 5 Li s - 73 4.137848 5 Li s 101 2.619614 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.396510D-02 - MO Center= -3.3D-01, 6.9D-01, -3.3D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.598019 1 Li s 33 -3.953975 2 H s - 53 -3.745009 4 H s 13 2.680957 1 Li pz - 14 -2.600779 1 Li s 131 2.575644 7 Li s - 150 2.404259 8 H s 43 -2.368515 3 H s - 69 2.222778 5 Li s 42 1.625445 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.530219D-02 - MO Center= -4.7D-01, -1.5D+00, -1.2D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.417339 5 Li s 73 -7.134995 5 Li s - 127 -6.401586 7 Li s 131 5.866272 7 Li s - 11 -5.152709 1 Li px 13 4.568153 1 Li pz - 15 2.874692 1 Li px 70 -2.826000 5 Li px - 17 -2.532123 1 Li pz 130 2.428156 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.875447D-02 - MO Center= 1.4D-01, 5.3D-01, 1.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.998309 6 Li s 53 8.112709 4 H s - 33 7.662921 2 H s 73 -3.600669 5 Li s - 10 -3.287718 1 Li s 98 -3.220077 6 Li s - 131 -3.192247 7 Li s 127 -2.801982 7 Li s - 43 -2.554268 3 H s 14 -2.249260 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.016032D-02 - MO Center= -2.8D-01, -1.3D+00, -2.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.279218 2 H s 53 -10.601159 4 H s - 69 9.218775 5 Li s 127 -9.172459 7 Li s - 13 4.543812 1 Li pz 11 -4.410440 1 Li px - 95 2.451335 6 Li px 97 -2.439867 6 Li pz - 130 2.199857 7 Li pz 70 -2.157982 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.914983D-02 - MO Center= -8.2D-01, -1.5D+00, -3.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.144447 6 Li s 33 0.699671 2 H s - 145 -0.695425 7 Li dyz 127 -0.649618 7 Li s - 84 0.624202 5 Li dxy 69 0.575321 5 Li s - 73 -0.541400 5 Li s 25 -0.538365 1 Li dxy - 150 -0.520866 8 H s 53 -0.483043 4 H s - - Vector 62 Occ=0.000000D+00 E= 1.002239D-01 - MO Center= 1.1D-01, -4.8D-01, -2.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.586147 6 Li s 150 -1.843544 8 H s - 73 -1.566994 5 Li s 43 1.419386 3 H s - 131 -1.317087 7 Li s 33 1.230367 2 H s - 69 1.233790 5 Li s 10 -1.179351 1 Li s - 149 1.049591 8 H s 127 -1.022115 7 Li s - - Vector 63 Occ=0.000000D+00 E= 1.251100D-01 - MO Center= 5.2D-04, -1.2D+00, -1.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.931318 4 H s 33 5.626998 2 H s - 10 -2.564324 1 Li s 94 -2.422936 6 Li s - 102 -2.302357 6 Li s 98 -1.984668 6 Li s - 97 1.658107 6 Li pz 68 -1.622349 5 Li pz - 95 1.583648 6 Li px 124 -1.510280 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290656D-01 - MO Center= -3.8D-01, -1.4D+00, -3.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.698833 2 H s 53 -6.293022 4 H s - 95 1.472954 6 Li px 97 -1.425343 6 Li pz - 13 -1.417331 1 Li pz 123 -1.307091 7 Li s - 11 1.278316 1 Li px 124 -1.232721 7 Li px - 65 1.213221 5 Li s 68 1.167778 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.422820D-01 - MO Center= -7.2D-01, -1.6D+00, -6.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.739531 1 Li s 53 3.128289 4 H s - 33 2.721614 2 H s 10 -2.023954 1 Li s - 102 -1.682489 6 Li s 131 -1.016208 7 Li s - 98 -0.945391 6 Li s 73 -0.841875 5 Li s - 13 -0.722609 1 Li pz 84 -0.705995 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.527642D-01 - MO Center= -6.2D-01, -1.6D+00, -7.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.478232 6 Li s 73 -1.215774 5 Li s - 131 -1.221680 7 Li s 14 -0.903734 1 Li s - 84 -0.853459 5 Li dxy 145 -0.820217 7 Li dyz - 103 -0.542489 6 Li px 105 -0.530579 6 Li pz - 98 0.401300 6 Li s 86 -0.391474 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774061D-01 - MO Center= -3.8D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.794612 6 Li s 87 -0.940773 5 Li dyz - 73 -0.921586 5 Li s 142 -0.911215 7 Li dxy - 14 -0.873235 1 Li s 131 -0.873358 7 Li s - 145 0.732040 7 Li dyz 84 0.712609 5 Li dxy - 116 -0.440325 6 Li dyz 113 -0.430887 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.871419D-01 - MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.031987 6 Li dyz 113 1.014057 6 Li dxy - 142 0.668461 7 Li dxy 87 -0.648873 5 Li dyz - 85 0.319743 5 Li dxz 86 -0.308783 5 Li dyy - 117 0.308476 6 Li dzz 144 0.309227 7 Li dyy - 143 -0.298186 7 Li dxz 112 -0.288807 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.003920D-01 - MO Center= -2.9D-01, -1.3D+00, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.286761 7 Li s 69 2.158187 5 Li s - 33 -1.722227 2 H s 53 -1.713794 4 H s - 94 1.508398 6 Li s 14 -1.143379 1 Li s - 143 -1.109270 7 Li dxz 85 -1.019220 5 Li dxz - 10 -0.979967 1 Li s 32 -0.938104 2 H s - - Vector 70 Occ=0.000000D+00 E= 2.139040D-01 - MO Center= -3.1D-01, -1.4D+00, -1.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.737725 2 H s 53 12.114624 4 H s - 98 -10.980356 6 Li s 14 -4.973905 1 Li s - 94 -3.867954 6 Li s 6 -2.996508 1 Li s - 102 2.999319 6 Li s 123 -2.640601 7 Li s - 65 -2.490210 5 Li s 69 -2.501041 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237032D-01 - MO Center= 3.7D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.212843 1 Li s 98 -4.555750 6 Li s - 131 -2.953633 7 Li s 73 -1.896851 5 Li s - 33 1.870382 2 H s 32 1.713061 2 H s - 69 1.472550 5 Li s 53 1.325663 4 H s - 52 1.197965 4 H s 101 1.101888 6 Li pz - - Vector 72 Occ=0.000000D+00 E= 2.312802D-01 - MO Center= -5.3D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.723598 5 Li s 131 -8.849070 7 Li s - 15 -5.671827 1 Li px 17 5.614852 1 Li pz - 74 -1.878636 5 Li px 134 1.777507 7 Li pz - 127 -1.507447 7 Li s 52 -1.428281 4 H s - 69 1.391146 5 Li s 32 1.063431 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.415855D-01 - MO Center= -6.1D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.277411 4 H s 33 5.068286 2 H s - 69 2.383906 5 Li s 127 -2.372525 7 Li s - 32 1.535559 2 H s 52 -1.395520 4 H s - 97 -1.197540 6 Li pz 95 1.108966 6 Li px - 128 -1.104725 7 Li px 72 1.098461 5 Li pz - - Vector 74 Occ=0.000000D+00 E= 2.659365D-01 - MO Center= -1.2D-01, -1.3D+00, -1.8D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.315607 6 Li s 14 -1.307896 1 Li s - 113 -1.126109 6 Li dxy 116 -1.042068 6 Li dyz - 25 -1.008681 1 Li dxy 28 -0.953676 1 Li dyz - 53 -0.899513 4 H s 27 -0.832893 1 Li dyy - 26 0.813456 1 Li dxz 115 -0.726428 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.760312D-01 - MO Center= -8.8D-01, -1.9D+00, -8.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.329049 4 H s 33 3.310920 2 H s - 52 -2.202960 4 H s 32 1.976390 2 H s - 97 -1.306774 6 Li pz 95 1.069758 6 Li px - 28 1.041885 1 Li dyz 68 0.989187 5 Li pz - 25 -0.978614 1 Li dxy 145 0.981362 7 Li dyz - - Vector 76 Occ=0.000000D+00 E= 2.791742D-01 - MO Center= -7.6D-01, -1.5D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.783699 2 H s 53 -7.676767 4 H s - 32 4.911381 2 H s 52 -4.721169 4 H s - 97 -2.916546 6 Li pz 95 2.557570 6 Li px - 131 -2.450956 7 Li s 9 -2.317895 1 Li pz - 124 -2.291805 7 Li px 68 2.245030 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.884130D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.939151 4 H s 33 5.863410 2 H s - 32 4.948249 2 H s 52 4.867879 4 H s - 94 -4.558712 6 Li s 10 -4.523570 1 Li s - 123 -3.093451 7 Li s 65 -2.869510 5 Li s - 124 -2.847221 7 Li px 68 -2.764116 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.990292D-01 - MO Center= -7.4D-02, -1.2D+00, -2.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.172061 1 Li s 102 -11.913137 6 Li s - 10 -4.955694 1 Li s 6 -4.623884 1 Li s - 94 4.404264 6 Li s 7 -4.098060 1 Li px - 95 -3.889940 6 Li px 9 -3.616234 1 Li pz - 97 -3.608333 6 Li pz 73 -3.301392 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.159555D-01 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.333563 4 H s 33 10.018699 2 H s - 69 6.681599 5 Li s 127 -6.575801 7 Li s - 52 -5.401434 4 H s 32 5.121672 2 H s - 65 4.206423 5 Li s 123 -4.184507 7 Li s - 68 3.794604 5 Li pz 97 -3.736799 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.427732D-01 - MO Center= -2.5D-01, -2.5D-01, -3.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.611390 1 Li s 73 -5.309103 5 Li s - 131 -5.047422 7 Li s 65 3.499921 5 Li s - 123 3.363059 7 Li s 53 -3.038542 4 H s - 33 -3.002460 2 H s 69 2.966880 5 Li s - 127 2.886255 7 Li s 10 -2.754667 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.581138D-01 - MO Center= -1.7D-01, 2.5D-01, -1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.054016 6 Li s 73 -5.058541 5 Li s - 131 -4.306635 7 Li s 33 -2.550598 2 H s - 53 -2.414550 4 H s 10 -2.139031 1 Li s - 14 1.848856 1 Li s 6 -1.804287 1 Li s - 69 1.764784 5 Li s 94 -1.769194 6 Li s - - Vector 82 Occ=0.000000D+00 E= 3.651241D-01 - MO Center= -9.8D-02, 1.0D+00, -1.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.123866 6 Li s 131 -4.798346 7 Li s - 73 -4.520871 5 Li s 33 4.005994 2 H s - 53 3.885578 4 H s 14 -3.326849 1 Li s - 98 -2.517074 6 Li s 103 -2.135727 6 Li px - 105 -2.109916 6 Li pz 149 1.217513 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.747833D-01 - MO Center= -3.6D-01, -1.4D+00, -4.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.246284 1 Li s 131 -3.272704 7 Li s - 73 -3.211758 5 Li s 94 -2.891725 6 Li s - 98 -1.832174 6 Li s 10 1.548820 1 Li s - 115 1.339472 6 Li dyy 102 1.302676 6 Li s - 66 -1.218877 5 Li px 126 -1.187069 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818369D-01 - MO Center= -3.1D-01, -1.4D+00, -2.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.347910 5 Li s 131 -12.311278 7 Li s - 33 5.627716 2 H s 53 -5.588040 4 H s - 17 5.309195 1 Li pz 15 -5.278300 1 Li px - 123 2.440599 7 Li s 65 -2.325750 5 Li s - 32 2.229942 2 H s 52 -2.172760 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881258D-01 - MO Center= 1.9D-01, -9.9D-01, 2.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.226171 6 Li s 131 -1.096067 7 Li s - 96 -1.045457 6 Li py 92 0.898564 6 Li py - 100 0.646672 6 Li py 125 -0.626384 7 Li py - 121 0.542525 7 Li py 95 0.529095 6 Li px - 67 -0.513839 5 Li py 63 0.487514 5 Li py - - Vector 86 Occ=0.000000D+00 E= 3.902827D-01 - MO Center= -7.9D-01, -1.4D+00, -1.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.983350 6 Li s 14 -2.491713 1 Li s - 53 -1.357905 4 H s 94 -1.318349 6 Li s - 126 1.115745 7 Li pz 33 -1.004536 2 H s - 66 0.991332 5 Li px 17 -0.979876 1 Li pz - 115 0.725967 6 Li dyy 73 -0.693183 5 Li s - - Vector 87 Occ=0.000000D+00 E= 3.936727D-01 - MO Center= 2.6D-01, -1.1D+00, -1.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.642132 2 H s 53 -2.092730 4 H s - 73 1.225341 5 Li s 131 -1.155099 7 Li s - 13 -0.981174 1 Li pz 11 0.824742 1 Li px - 51 -0.725608 4 H s 101 -0.715844 6 Li pz - 31 0.710966 2 H s 88 0.706053 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.094011D-01 - MO Center= -2.0D+00, -1.4D+00, 1.4D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.214674 7 Li py 121 -1.007477 7 Li py - 129 -0.852386 7 Li py 53 0.734612 4 H s - 97 0.639362 6 Li pz 33 0.611762 2 H s - 92 0.598236 6 Li py 95 0.599689 6 Li px - 124 -0.580460 7 Li px 100 0.569038 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.101061D-01 - MO Center= 1.3D+00, -1.4D+00, -2.2D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.246569 5 Li py 63 -1.024887 5 Li py - 33 0.889315 2 H s 71 -0.852126 5 Li py - 95 0.722388 6 Li px 28 0.591026 1 Li dyz - 53 0.519670 4 H s 92 0.518448 6 Li py - 68 -0.515070 5 Li pz 100 0.492255 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.140522D-01 - MO Center= 1.4D-01, -1.2D+00, 8.3D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.560603 2 H s 53 4.085438 4 H s - 26 3.100615 1 Li dxz 95 2.992716 6 Li px - 97 2.683279 6 Li pz 9 2.546789 1 Li pz - 112 -2.554651 6 Li dxx 7 2.458988 1 Li px - 117 -2.425526 6 Li dzz 102 -2.283879 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.323963D-01 - MO Center= -1.5D-01, -1.3D+00, -2.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.158568 4 H s 33 -5.090055 2 H s - 97 3.335248 6 Li pz 52 2.920064 4 H s - 95 -2.835765 6 Li px 32 -2.594545 2 H s - 69 -2.606953 5 Li s 131 -2.550253 7 Li s - 73 2.456676 5 Li s 127 2.381887 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.472030D-01 - MO Center= -4.8D-01, -7.9D-01, -5.6D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.070065 2 H s 53 6.280993 4 H s - 98 -4.217277 6 Li s 26 -4.035684 1 Li dxz - 68 -3.225927 5 Li pz 124 -3.232337 7 Li px - 88 -2.984241 5 Li dzz 141 -2.936700 7 Li dxx - 32 2.739273 2 H s 83 -2.637226 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530420D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.715781 1 Li py 33 -1.418512 2 H s - 4 -1.204775 1 Li py 12 -1.153903 1 Li py - 53 -1.152925 4 H s 98 0.872632 6 Li s - 16 0.734189 1 Li py 124 0.692705 7 Li px - 68 0.667268 5 Li pz 32 -0.585907 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.595627D-01 - MO Center= 8.4D-01, 4.1D+00, 8.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.448407 5 Li s 131 -1.429032 7 Li s - 7 0.868951 1 Li px 9 -0.823508 1 Li pz - 52 -0.803757 4 H s 53 -0.553147 4 H s - 32 0.548240 2 H s 126 -0.461504 7 Li pz - 49 0.403158 3 H pz 13 0.398364 1 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.733952D-01 - MO Center= -9.4D-01, -1.6D+00, -8.3D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.124178 5 Li s 131 -6.917153 7 Li s - 52 5.390275 4 H s 53 5.258367 4 H s - 32 -5.157170 2 H s 69 -5.152213 5 Li s - 127 4.851839 7 Li s 33 -4.597701 2 H s - 9 4.320362 1 Li pz 7 -3.815645 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.910987D-01 - MO Center= -2.1D-01, -7.9D-02, -3.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.329526 1 Li dxx 29 3.144543 1 Li dzz - 7 2.746677 1 Li px 95 2.717718 6 Li px - 33 2.312268 2 H s 102 2.200118 6 Li s - 97 2.059814 6 Li pz 6 -1.940221 1 Li s - 112 -1.946805 6 Li dxx 9 1.885170 1 Li pz - - Vector 97 Occ=0.000000D+00 E= 5.108022D-01 - MO Center= 4.6D-01, 2.0D+00, 4.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.620196 6 Li s 33 -5.290730 2 H s - 53 -5.259384 4 H s 94 2.458204 6 Li s - 99 -1.793496 6 Li px 101 -1.755236 6 Li pz - 124 1.729209 7 Li px 68 1.719816 5 Li pz - 141 1.638749 7 Li dxx 88 1.613852 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.782108D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586973 7 Li s 119 0.436843 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780601D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436794 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771914D+00 - MO Center= 8.6D-01, -7.1D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434271 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751582D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432847 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417831D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246524 3 H s 148 0.247101 8 H s - 102 0.205539 6 Li s 42 0.195206 3 H s - 149 0.183036 8 H s 40 0.182116 3 H s - 147 0.181770 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899272D-01 - MO Center= -1.3D-01, -1.3D+00, -5.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.355530 2 H s 52 0.340259 4 H s - 31 0.168664 2 H s 6 0.162724 1 Li s - 51 0.162355 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.629246D-01 - MO Center= -4.8D-02, -1.3D+00, -1.3D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.377127 4 H s 32 0.364967 2 H s - 51 -0.188499 4 H s 31 0.182844 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.581463D-01 - MO Center= -2.1D+00, -1.8D+00, 2.0D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.535250 7 Li s 123 0.494070 7 Li s - 69 0.368666 5 Li s 65 0.326073 5 Li s - 102 -0.318292 6 Li s 131 0.301728 7 Li s - 33 -0.255935 2 H s 124 -0.215128 7 Li px - 53 -0.158876 4 H s - - Vector 9 Occ=0.000000D+00 E=-1.549060D-01 - MO Center= 2.2D-01, -1.7D+00, -2.0D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.569622 5 Li s 65 0.488335 5 Li s - 69 0.482163 5 Li s 131 -0.479583 7 Li s - 123 -0.327368 7 Li s 127 -0.305580 7 Li s - 53 -0.265664 4 H s 17 0.242931 1 Li pz - 68 -0.239252 5 Li pz 15 -0.224483 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.444048D-01 - MO Center= 1.5D+00, -4.9D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.657527 6 Li s 14 -0.555371 1 Li s - 102 0.344368 6 Li s 94 0.322875 6 Li s - 6 -0.197344 1 Li s 10 -0.194240 1 Li s - 101 0.170229 6 Li pz 99 0.161322 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249953D-01 - MO Center= -2.9D-01, -1.8D+00, -1.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.509360 6 Li s 14 -0.419750 1 Li s - 98 -0.328135 6 Li s 100 0.323991 6 Li py - 33 0.223299 2 H s 53 0.211163 4 H s - 129 0.202184 7 Li py 71 0.186815 5 Li py - 10 -0.161275 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225254D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998675 1 Li s 10 0.944312 1 Li s - 73 -0.442604 5 Li s 131 -0.391104 7 Li s - 53 -0.232243 4 H s 33 -0.223416 2 H s - 6 0.182906 1 Li s 130 -0.181586 7 Li pz - 70 -0.177048 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081354D-01 - MO Center= 9.8D-02, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.606980 2 H s 53 -0.578252 4 H s - 101 -0.458972 6 Li pz 99 0.455372 6 Li px - 131 0.334546 7 Li s 73 -0.330169 5 Li s - 70 0.307930 5 Li px 130 -0.308848 7 Li pz - 105 -0.197851 6 Li pz 103 0.193570 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036444D-01 - MO Center= -7.2D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.463879 7 Li py 71 0.456583 5 Li py - 131 -0.243089 7 Li s 73 0.218353 5 Li s - 67 0.180613 5 Li py 125 -0.180136 7 Li py - 70 -0.159124 5 Li px 130 0.156814 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.954614D-02 - MO Center= 1.5D-01, -6.4D-01, 1.0D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.322184 6 Li s 53 -1.478297 4 H s - 33 -1.454676 2 H s 14 -0.866881 1 Li s - 98 0.831884 6 Li s 100 -0.656743 6 Li py - 43 0.623702 3 H s 150 -0.569843 8 H s - 127 0.551239 7 Li s 69 0.526647 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.534664D-02 - MO Center= 5.0D-01, -8.8D-01, 4.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.560455 1 Li s 102 -1.109348 6 Li s - 98 1.005454 6 Li s 100 -0.969177 6 Li py - 73 -0.395006 5 Li s 12 0.388310 1 Li py - 131 -0.354531 7 Li s 104 -0.349047 6 Li py - 10 -0.335189 1 Li s 150 -0.299094 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.685853D-02 - MO Center= 4.0D-01, -8.6D-01, 3.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.810938 5 Li s 131 -1.982253 7 Li s - 33 1.499046 2 H s 53 -1.347203 4 H s - 15 -1.256790 1 Li px 17 1.059177 1 Li pz - 99 0.890234 6 Li px 14 -0.857813 1 Li s - 101 -0.753713 6 Li pz 74 -0.689180 5 Li px - - Vector 18 Occ=0.000000D+00 E=-7.664363D-02 - MO Center= 1.1D-01, 1.1D-01, 1.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.745319 1 Li s 131 -2.876375 7 Li s - 73 -2.337412 5 Li s 43 1.052844 3 H s - 150 -1.029730 8 H s 17 0.868071 1 Li pz - 53 -0.826640 4 H s 98 0.697778 6 Li s - 132 -0.617280 7 Li px 15 0.586469 1 Li px - - Vector 19 Occ=0.000000D+00 E=-7.108851D-02 - MO Center= 9.4D-02, 4.3D-01, 1.4D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.057172 6 Li s 131 -1.604575 7 Li s - 73 -1.596015 5 Li s 14 0.821760 1 Li s - 12 -0.654546 1 Li py 98 -0.616084 6 Li s - 150 0.616616 8 H s 16 -0.493488 1 Li py - 76 -0.491580 5 Li pz 132 -0.492212 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.707668D-02 - MO Center= 9.3D-01, -3.4D-01, 9.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.181183 6 Li s 131 -1.003417 7 Li s - 73 -0.989963 5 Li s 12 0.926813 1 Li py - 98 -0.820922 6 Li s 150 0.763502 8 H s - 14 0.672115 1 Li s 43 -0.576233 3 H s - 16 0.528321 1 Li py 71 -0.469454 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.077355D-02 - MO Center= 5.6D-02, -1.5D+00, 1.1D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.962681 1 Li s 102 -3.276010 6 Li s - 53 -1.681385 4 H s 33 -1.664353 2 H s - 98 1.561701 6 Li s 43 -1.243619 3 H s - 150 1.003954 8 H s 105 0.755685 6 Li pz - 103 0.735768 6 Li px 15 0.717645 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.597506D-02 - MO Center= 6.5D-02, -8.6D-01, 6.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.782142 7 Li s 73 7.523613 5 Li s - 103 -1.768905 6 Li px 105 1.745868 6 Li pz - 132 -1.591930 7 Li px 76 1.573054 5 Li pz - 69 1.539940 5 Li s 127 -1.472197 7 Li s - 17 1.440347 1 Li pz 15 -1.378096 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.429934D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.884933 5 Li s 14 -1.487892 1 Li s - 102 -1.349751 6 Li s 131 0.954091 7 Li s - 15 -0.699667 1 Li px 127 -0.592350 7 Li s - 65 -0.358739 5 Li s 76 0.353220 5 Li pz - 33 0.349208 2 H s 105 0.348086 6 Li pz - - Vector 24 Occ=0.000000D+00 E=-4.965032D-02 - MO Center= -1.4D+00, -1.8D+00, -1.0D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.327273 5 Li s 131 -9.330219 7 Li s - 15 -2.954212 1 Li px 17 2.652564 1 Li pz - 76 2.195785 5 Li pz 132 -2.158646 7 Li px - 127 -1.844445 7 Li s 69 1.676145 5 Li s - 134 1.654431 7 Li pz 103 -1.617130 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.915166D-02 - MO Center= -5.1D-01, -8.9D-01, -9.0D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.551766 1 Li s 102 -4.756234 6 Li s - 150 1.696758 8 H s 43 -1.604333 3 H s - 131 -1.264370 7 Li s 17 1.226771 1 Li pz - 10 -1.196626 1 Li s 104 0.848847 6 Li py - 73 0.779613 5 Li s 105 0.745550 6 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.644159D-02 - MO Center= -1.0D-01, -6.4D-01, 2.4D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.140973 1 Li s 131 -9.760055 7 Li s - 102 -7.763566 6 Li s 10 3.379048 1 Li s - 17 3.253696 1 Li pz 73 -2.122630 5 Li s - 134 2.125403 7 Li pz 150 1.967898 8 H s - 43 -1.828183 3 H s 132 -1.652169 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.600487D-02 - MO Center= 8.5D-01, -1.3D+00, -3.7D-02, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.204627 5 Li s 131 -17.126088 7 Li s - 15 -6.728750 1 Li px 17 6.050138 1 Li pz - 14 -4.393985 1 Li s 74 -3.380589 5 Li px - 76 2.883254 5 Li pz 134 2.651492 7 Li pz - 103 -2.573924 6 Li px 105 2.335695 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.311020D-02 - MO Center= -9.6D-01, -1.2D+00, -6.4D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.346950 7 Li s 73 7.204611 5 Li s - 15 -2.966439 1 Li px 17 2.851292 1 Li pz - 134 1.702657 7 Li pz 74 -1.649650 5 Li px - 133 -0.966970 7 Li py 75 0.850821 5 Li py - 102 0.828896 6 Li s 14 -0.680431 1 Li s - - Vector 29 Occ=0.000000D+00 E=-4.131393D-02 - MO Center= -4.2D-01, 2.9D-01, -5.8D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.598858 1 Li s 102 -28.660268 6 Li s - 103 5.122965 6 Li px 105 5.047597 6 Li pz - 10 4.387902 1 Li s 17 3.924761 1 Li pz - 15 3.895000 1 Li px 16 3.379875 1 Li py - 98 -2.799845 6 Li s 11 1.603233 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.681817D-02 - MO Center= 1.2D-01, -4.3D-01, 1.1D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 25.529635 1 Li s 73 -10.953796 5 Li s - 131 -10.304207 7 Li s 102 -4.189452 6 Li s - 10 3.505791 1 Li s 76 -2.149152 5 Li pz - 132 -2.036555 7 Li px 74 1.868723 5 Li px - 15 1.843263 1 Li px 134 1.741282 7 Li pz - - Vector 31 Occ=0.000000D+00 E=-3.458543D-02 - MO Center= -4.8D-01, -2.6D+00, -5.6D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.582119 1 Li s 102 -27.105215 6 Li s - 98 -5.965607 6 Li s 15 4.551595 1 Li px - 17 3.919317 1 Li pz 103 3.677974 6 Li px - 104 3.567771 6 Li py 105 3.550387 6 Li pz - 16 2.445494 1 Li py 10 2.342421 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.240300D-02 - MO Center= -9.6D-01, -1.8D+00, -9.5D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.804272 6 Li s 73 -13.284226 5 Li s - 131 -12.295018 7 Li s 14 6.227112 1 Li s - 76 -4.534571 5 Li pz 132 -4.437139 7 Li px - 103 -2.784554 6 Li px 105 -2.636878 6 Li pz - 104 -1.852395 6 Li py 98 -1.412913 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.822599D-02 - MO Center= -6.0D-01, -1.4D+00, -8.0D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.897705 1 Li s 102 -7.634184 6 Li s - 16 -3.564074 1 Li py 15 3.064474 1 Li px - 73 -2.778650 5 Li s 75 2.583310 5 Li py - 133 2.438553 7 Li py 17 1.881132 1 Li pz - 105 1.501839 6 Li pz 103 1.326779 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.751788D-02 - MO Center= 7.4D-01, -8.6D-01, 8.6D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.423655 7 Li s 73 -7.572821 5 Li s - 17 -6.913999 1 Li pz 15 6.513983 1 Li px - 103 -4.759915 6 Li px 105 4.639435 6 Li pz - 134 -4.263805 7 Li pz 74 4.081650 5 Li px - 33 1.750601 2 H s 53 -1.429172 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.607809D-02 - MO Center= 5.7D-01, -7.3D-01, 2.1D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.322576 5 Li s 102 -12.227914 6 Li s - 131 -10.235104 7 Li s 14 9.418852 1 Li s - 98 7.349754 6 Li s 17 5.581597 1 Li pz - 33 -4.718970 2 H s 105 4.000747 6 Li pz - 53 -3.962523 4 H s 10 -3.377670 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.557204D-02 - MO Center= -9.3D-01, -2.3D+00, -2.2D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 50.789492 5 Li s 131 -50.672894 7 Li s - 15 -20.432293 1 Li px 17 20.278126 1 Li pz - 134 8.005260 7 Li pz 74 -7.924579 5 Li px - 76 7.807295 5 Li pz 132 -7.586656 7 Li px - 103 -4.040382 6 Li px 102 3.207468 6 Li s - - Vector 37 Occ=0.000000D+00 E=-2.390607D-02 - MO Center= -6.4D-02, -1.5D+00, 1.6D-01, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.556882 1 Li s 131 -20.138504 7 Li s - 73 -18.055978 5 Li s 102 -5.278131 6 Li s - 134 5.046120 7 Li pz 74 4.565715 5 Li px - 10 -4.367186 1 Li s 132 -3.546724 7 Li px - 76 -3.452504 5 Li pz 17 3.025571 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.206368D-02 - MO Center= -1.2D+00, -2.1D+00, -1.4D+00, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.487103 6 Li s 73 -19.266657 5 Li s - 131 -17.035563 7 Li s 14 10.924206 1 Li s - 74 4.770806 5 Li px 134 4.407627 7 Li pz - 103 -4.216306 6 Li px 105 -4.174195 6 Li pz - 17 -3.920098 1 Li pz 76 -3.574672 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.824224D-02 - MO Center= -9.8D-01, -1.9D+00, -1.2D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 79.890078 5 Li s 131 -76.668200 7 Li s - 17 40.911511 1 Li pz 15 -40.305013 1 Li px - 74 -15.265830 5 Li px 134 14.905458 7 Li pz - 76 6.657923 5 Li pz 132 -6.038494 7 Li px - 14 -3.564093 1 Li s 75 -2.824713 5 Li py - - Vector 40 Occ=0.000000D+00 E=-1.090898D-02 - MO Center= -1.1D+00, -1.9D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.514192 7 Li s 73 25.219905 5 Li s - 17 14.044846 1 Li pz 15 -13.661096 1 Li px - 69 6.132644 5 Li s 127 -5.824804 7 Li s - 11 -4.687819 1 Li px 13 4.705558 1 Li pz - 134 3.897700 7 Li pz 74 -3.717561 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.291681D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.610296 1 Li s 73 -15.716098 5 Li s - 131 -13.182508 7 Li s 98 6.000306 6 Li s - 10 -4.514900 1 Li s 15 3.501025 1 Li px - 102 -3.463736 6 Li s 74 3.138896 5 Li px - 76 -3.077651 5 Li pz 132 -2.777384 7 Li px - - Vector 42 Occ=0.000000D+00 E=-9.758950D-04 - MO Center= -1.7D-01, -2.1D+00, -3.5D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.290154 1 Li s 73 -3.098805 5 Li s - 131 -2.987612 7 Li s 16 1.434015 1 Li py - 98 0.929833 6 Li s 12 -0.807380 1 Li py - 104 0.794211 6 Li py 100 -0.692507 6 Li py - 53 -0.676178 4 H s 74 0.672397 5 Li px - - Vector 43 Occ=0.000000D+00 E= 8.387528D-03 - MO Center= -1.0D+00, -9.6D-01, -7.5D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.984278 1 Li s 102 -9.705095 6 Li s - 10 3.693669 1 Li s 98 2.541615 6 Li s - 73 -2.085301 5 Li s 33 -2.044142 2 H s - 53 -2.046969 4 H s 105 1.830082 6 Li pz - 103 1.568861 6 Li px 72 -1.404746 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247232D-02 - MO Center= -7.2D-01, -1.8D+00, -6.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.028906 7 Li s 73 -1.496842 5 Li s - 129 -1.411469 7 Li py 14 -1.371727 1 Li s - 71 1.341317 5 Li py 17 -1.228057 1 Li pz - 15 0.960459 1 Li px 67 -0.914356 5 Li py - 102 0.914005 6 Li s 125 0.918156 7 Li py - - Vector 45 Occ=0.000000D+00 E= 1.305458D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.501104 5 Li s 131 -16.216646 7 Li s - 17 13.081198 1 Li pz 15 -12.161485 1 Li px - 134 3.700318 7 Li pz 74 -3.632881 5 Li px - 103 3.628845 6 Li px 69 3.187781 5 Li s - 127 -3.103687 7 Li s 105 -2.830882 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.529624D-02 - MO Center= 1.4D-01, 1.1D-01, 2.2D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.989567 1 Li s 102 -18.552565 6 Li s - 73 -8.964930 5 Li s 131 -8.431799 7 Li s - 98 -4.297590 6 Li s 15 4.209549 1 Li px - 17 3.735654 1 Li pz 105 3.672834 6 Li pz - 103 3.517171 6 Li px 127 3.529834 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.834405D-02 - MO Center= 3.2D-02, 6.8D-01, 1.4D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.396795 6 Li s 131 -22.195473 7 Li s - 73 -20.128981 5 Li s 14 18.006078 1 Li s - 132 -4.583407 7 Li px 76 -4.361462 5 Li pz - 103 -3.704895 6 Li px 105 -3.453492 6 Li pz - 134 3.369713 7 Li pz 10 -3.094120 1 Li s - - Vector 48 Occ=0.000000D+00 E= 2.159647D-02 - MO Center= -6.2D-01, -1.5D+00, -8.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 40.855322 6 Li s 14 -31.785218 1 Li s - 98 -8.764414 6 Li s 105 -6.310976 6 Li pz - 103 -6.091340 6 Li px 10 5.935108 1 Li s - 73 -5.167693 5 Li s 15 -5.100465 1 Li px - 17 -5.083564 1 Li pz 131 -4.369807 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.700445D-02 - MO Center= 2.3D-01, -1.4D+00, 5.3D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.182410 6 Li s 131 -7.406492 7 Li s - 73 -6.481480 5 Li s 105 -2.176868 6 Li pz - 104 -2.069314 6 Li py 103 -2.044983 6 Li px - 76 -1.848883 5 Li pz 132 -1.832144 7 Li px - 14 -1.740049 1 Li s 16 -1.441790 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.950008D-02 - MO Center= -3.8D-01, -1.5D+00, -5.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.440777 5 Li s 131 -24.436246 7 Li s - 15 -9.189111 1 Li px 17 9.069093 1 Li pz - 69 -5.016103 5 Li s 127 4.870976 7 Li s - 76 4.138675 5 Li pz 132 -3.967495 7 Li px - 103 -3.120575 6 Li px 74 -3.039282 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.164335D-02 - MO Center= -9.6D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.956125 5 Li s 131 -45.399992 7 Li s - 17 22.542901 1 Li pz 15 -22.241846 1 Li px - 74 -8.697559 5 Li px 134 8.652318 7 Li pz - 69 -8.006225 5 Li s 127 7.895368 7 Li s - 11 6.481908 1 Li px 13 -6.476982 1 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.121101D-02 - MO Center= -6.2D-01, -1.8D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.359286 1 Li py 16 -2.065591 1 Li py - 14 1.879014 1 Li s 8 -1.268241 1 Li py - 131 -1.048431 7 Li s 75 0.899862 5 Li py - 73 -0.895291 5 Li s 133 0.883748 7 Li py - 71 -0.848731 5 Li py 100 -0.837559 6 Li py - - Vector 53 Occ=0.000000D+00 E= 4.426379D-02 - MO Center= -1.6D+00, -2.0D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.937776 1 Li s 73 -14.987122 5 Li s - 131 -13.205377 7 Li s 10 -5.111030 1 Li s - 98 -5.029306 6 Li s 74 3.669489 5 Li px - 33 3.504011 2 H s 53 3.474800 4 H s - 134 3.387588 7 Li pz 69 2.805445 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.269931D-02 - MO Center= -3.6D-02, -1.5D+00, -3.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.869009 4 H s 131 4.737936 7 Li s - 98 -3.148218 6 Li s 14 -2.967550 1 Li s - 69 -2.913600 5 Li s 10 2.509705 1 Li s - 17 -1.578957 1 Li pz 15 1.524218 1 Li px - 101 0.977480 6 Li pz 134 -0.936402 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.741878D-02 - MO Center= -4.4D-01, -1.3D+00, 4.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.407631 2 H s 98 -9.612996 6 Li s - 10 8.028075 1 Li s 14 -7.560918 1 Li s - 73 7.174812 5 Li s 53 6.365031 4 H s - 127 -5.470693 7 Li s 69 -3.156035 5 Li s - 131 3.006852 7 Li s 99 2.804706 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.024790D-02 - MO Center= -2.4D-01, -1.2D+00, -6.0D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 11.708405 4 H s 131 11.329928 7 Li s - 73 -11.009944 5 Li s 33 -10.491569 2 H s - 17 -6.934665 1 Li pz 15 6.647523 1 Li px - 69 -6.635084 5 Li s 127 5.776291 7 Li s - 72 -2.548516 5 Li pz 128 2.268689 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.099027D-02 - MO Center= -2.8D-01, 1.6D-01, -4.0D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.126358 2 H s 53 6.795081 4 H s - 10 -3.589450 1 Li s 14 2.834796 1 Li s - 127 -2.358815 7 Li s 69 -2.266645 5 Li s - 43 2.051821 3 H s 150 -2.054269 8 H s - 11 -1.745994 1 Li px 13 -1.651212 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.634992D-02 - MO Center= 2.3D-01, 8.7D-01, 3.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.781075 6 Li s 53 7.457195 4 H s - 33 7.067434 2 H s 131 -4.375705 7 Li s - 73 -3.202172 5 Li s 98 -2.949498 6 Li s - 43 -2.773820 3 H s 69 -2.761223 5 Li s - 10 -2.698729 1 Li s 127 -2.294416 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.423920D-02 - MO Center= -4.9D-01, -1.5D+00, -5.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.087100 2 H s 53 -6.776613 4 H s - 73 5.838283 5 Li s 131 -5.239413 7 Li s - 15 -2.730835 1 Li px 17 2.736111 1 Li pz - 124 -1.545769 7 Li px 123 -1.536798 7 Li s - 68 1.471597 5 Li pz 95 1.470521 6 Li px - - Vector 60 Occ=0.000000D+00 E= 9.165811D-02 - MO Center= -3.2D-01, -1.2D+00, -2.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -9.607745 7 Li s 69 9.509196 5 Li s - 33 7.386264 2 H s 53 -6.322216 4 H s - 13 5.973353 1 Li pz 11 -5.809885 1 Li px - 131 5.551530 7 Li s 73 -4.873609 5 Li s - 130 2.867056 7 Li pz 70 -2.807395 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.488193D-02 - MO Center= 1.2D-02, 3.1D-02, -1.2D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 3.847364 5 Li s 53 -3.470240 4 H s - 102 3.393326 6 Li s 127 -3.036455 7 Li s - 73 -2.825272 5 Li s 150 -2.301054 8 H s - 11 -2.147100 1 Li px 33 2.146899 2 H s - 43 1.881577 3 H s 13 1.871995 1 Li pz - - Vector 62 Occ=0.000000D+00 E= 1.007679D-01 - MO Center= -8.5D-01, -1.6D+00, -6.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.779007 7 Li dyz 84 0.736491 5 Li dxy - 25 -0.372210 1 Li dxy 28 0.370903 1 Li dyz - 127 -0.369768 7 Li s 33 0.351686 2 H s - 144 -0.328863 7 Li dyy 143 0.322426 7 Li dxz - 86 0.300260 5 Li dyy 85 -0.281638 5 Li dxz - - Vector 63 Occ=0.000000D+00 E= 1.261801D-01 - MO Center= 8.7D-02, -1.2D+00, 1.4D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.905097 2 H s 53 -3.894693 4 H s - 10 3.693460 1 Li s 94 1.972452 6 Li s - 102 1.792213 6 Li s 14 -1.445058 1 Li s - 97 -1.449364 6 Li pz 95 -1.427666 6 Li px - 68 1.232853 5 Li pz 124 1.166135 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337261D-01 - MO Center= -8.5D-01, -1.5D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.672975 4 H s 33 -3.903127 2 H s - 11 -2.644713 1 Li px 13 2.552614 1 Li pz - 127 -2.222169 7 Li s 69 2.141908 5 Li s - 130 1.092805 7 Li pz 70 -1.073219 5 Li px - 65 -1.043625 5 Li s 73 0.984323 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401973D-01 - MO Center= -4.2D-01, -1.7D+00, -1.1D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.069958 2 H s 53 3.524554 4 H s - 10 -2.237737 1 Li s 14 1.423495 1 Li s - 13 -1.201708 1 Li pz 69 -1.167756 5 Li s - 98 -1.016759 6 Li s 94 -0.994398 6 Li s - 84 -0.887184 5 Li dxy 102 -0.775556 6 Li s - - Vector 66 Occ=0.000000D+00 E= 1.439616D-01 - MO Center= -6.9D-01, -1.6D+00, -8.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.905262 6 Li s 131 -1.395055 7 Li s - 73 -1.378788 5 Li s 14 -1.003374 1 Li s - 53 -0.735502 4 H s 84 -0.737856 5 Li dxy - 145 -0.714124 7 Li dyz 33 -0.685389 2 H s - 103 -0.606566 6 Li px 105 -0.592547 6 Li pz - - Vector 67 Occ=0.000000D+00 E= 1.671689D-01 - MO Center= -4.5D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.478231 6 Li s 87 -0.900690 5 Li dyz - 73 -0.877104 5 Li s 142 -0.880481 7 Li dxy - 131 -0.848865 7 Li s 145 0.769619 7 Li dyz - 84 0.757316 5 Li dxy 14 -0.630681 1 Li s - 43 -0.433183 3 H s 113 -0.407198 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834603D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064219 6 Li dyz 113 1.047206 6 Li dxy - 142 0.665613 7 Li dxy 87 -0.652061 5 Li dyz - 117 0.336421 6 Li dzz 112 -0.297691 6 Li dxx - 86 -0.286190 5 Li dyy 144 0.287270 7 Li dyy - 85 0.279193 5 Li dxz 143 -0.278446 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.982455D-01 - MO Center= -3.1D-01, -1.4D+00, -2.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.429771 6 Li s 33 -2.492809 2 H s - 53 -2.294431 4 H s 102 -1.613381 6 Li s - 127 -1.550321 7 Li s 69 -1.453953 5 Li s - 99 -1.344430 6 Li px 101 -1.303424 6 Li pz - 14 1.253753 1 Li s 143 1.133924 7 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141957D-01 - MO Center= -3.2D-01, -1.4D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.584531 2 H s 53 11.846075 4 H s - 98 -9.205618 6 Li s 14 -5.589679 1 Li s - 94 -3.924804 6 Li s 127 -3.473045 7 Li s - 69 -3.339467 5 Li s 6 -2.827190 1 Li s - 123 -2.662072 7 Li s 65 -2.458886 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.242867D-01 - MO Center= 3.6D-01, -1.0D+00, 2.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.772194 6 Li s 14 -4.471276 1 Li s - 33 -3.482077 2 H s 53 -2.827575 4 H s - 131 2.223122 7 Li s 73 2.181500 5 Li s - 32 -1.770956 2 H s 52 -1.396722 4 H s - 114 -1.266689 6 Li dxz 94 1.254051 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346707D-01 - MO Center= -2.7D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.478381 5 Li s 131 -6.068043 7 Li s - 17 4.589082 1 Li pz 15 -4.534403 1 Li px - 69 2.866917 5 Li s 127 -2.840183 7 Li s - 53 -2.421616 4 H s 33 2.278300 2 H s - 52 -1.631113 4 H s 74 -1.481762 5 Li px - - Vector 73 Occ=0.000000D+00 E= 2.459143D-01 - MO Center= -9.5D-01, -1.8D+00, -9.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.799177 4 H s 33 6.420220 2 H s - 73 -5.238054 5 Li s 131 5.096541 7 Li s - 69 2.759726 5 Li s 127 -2.765560 7 Li s - 15 2.088294 1 Li px 32 2.063680 2 H s - 17 -2.037536 1 Li pz 52 -1.844936 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.543233D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.429697 6 Li s 14 -1.278704 1 Li s - 113 -1.069784 6 Li dxy 28 -1.035125 1 Li dyz - 116 -1.027015 6 Li dyz 25 -0.996368 1 Li dxy - 26 0.847239 1 Li dxz 27 -0.834121 1 Li dyy - 115 -0.781548 6 Li dyy 98 0.695776 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.764407D-01 - MO Center= -7.3D-02, -1.2D+00, -1.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.071733 1 Li s 53 -5.478574 4 H s - 94 5.336153 6 Li s 52 -5.063627 4 H s - 33 -4.818912 2 H s 32 -4.794700 2 H s - 102 -3.556919 6 Li s 97 -3.437086 6 Li pz - 68 3.280342 5 Li pz 95 -3.203928 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.780066D-01 - MO Center= -9.8D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.561883 2 H s 53 -2.480737 4 H s - 32 2.411677 2 H s 52 -1.561759 4 H s - 95 1.366704 6 Li px 127 -1.302531 7 Li s - 124 -1.264412 7 Li px 123 -1.197430 7 Li s - 25 -1.086045 1 Li dxy 28 1.074920 1 Li dyz - - Vector 77 Occ=0.000000D+00 E= 2.810104D-01 - MO Center= -8.4D-01, -1.7D+00, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.742240 4 H s 33 8.628456 2 H s - 32 5.524903 2 H s 52 -5.549664 4 H s - 97 -3.390856 6 Li pz 69 3.185835 5 Li s - 127 -3.122460 7 Li s 68 2.962900 5 Li pz - 95 2.945455 6 Li px 124 -2.900862 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.997040D-01 - MO Center= -3.8D-01, -1.4D+00, -5.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.708436 1 Li s 102 -11.803989 6 Li s - 10 -5.579273 1 Li s 6 -4.830781 1 Li s - 7 -3.906288 1 Li px 9 -3.537063 1 Li pz - 95 -3.118114 6 Li px 53 3.021424 4 H s - 94 2.970442 6 Li s 97 -2.748065 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.125487D-01 - MO Center= -6.3D-01, -1.6D+00, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.845379 4 H s 33 6.758898 2 H s - 69 6.083684 5 Li s 127 -6.015955 7 Li s - 131 5.479231 7 Li s 73 -5.165069 5 Li s - 65 3.635708 5 Li s 123 -3.626985 7 Li s - 52 -3.445514 4 H s 32 3.319465 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315822D-01 - MO Center= -3.0D-01, -7.9D-01, -4.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.653386 1 Li s 73 -6.578859 5 Li s - 131 -6.293712 7 Li s 10 -2.716412 1 Li s - 65 2.555047 5 Li s 123 2.410943 7 Li s - 26 2.006016 1 Li dxz 69 1.831294 5 Li s - 102 1.822071 6 Li s 127 1.779799 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.612567D-01 - MO Center= 5.3D-01, 2.8D+00, 4.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.879942 6 Li s 73 -5.646186 5 Li s - 53 4.529926 4 H s 131 -4.252943 7 Li s - 14 -4.218743 1 Li s 33 3.538310 2 H s - 98 -2.991220 6 Li s 105 -2.435560 6 Li pz - 103 -2.397030 6 Li px 42 1.556625 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.618711D-01 - MO Center= -5.6D-01, -1.4D+00, -3.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.085594 1 Li s 33 -2.538978 2 H s - 73 -2.527058 5 Li s 53 -1.990772 4 H s - 131 -1.586719 7 Li s 127 1.309348 7 Li s - 6 -1.296508 1 Li s 10 -1.248311 1 Li s - 69 1.197300 5 Li s 102 1.141846 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.622977D-01 - MO Center= -4.3D-01, -9.8D-01, -1.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.429942 5 Li s 33 5.934327 2 H s - 14 -3.740902 1 Li s 102 -3.388019 6 Li s - 17 2.727719 1 Li pz 15 -2.577742 1 Li px - 131 -2.562916 7 Li s 127 -1.780815 7 Li s - 10 1.727387 1 Li s 32 1.690801 2 H s - - Vector 84 Occ=0.000000D+00 E= 3.644157D-01 - MO Center= -3.3D-01, -1.1D+00, -2.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.738826 7 Li s 73 -9.782721 5 Li s - 53 7.910938 4 H s 33 -6.007543 2 H s - 15 5.318106 1 Li px 17 -5.236516 1 Li pz - 52 2.977098 4 H s 102 -2.824697 6 Li s - 32 -2.756512 2 H s 95 -2.351612 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.716062D-01 - MO Center= -6.3D-01, -1.6D+00, -7.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.460324 1 Li s 10 2.463441 1 Li s - 94 -2.393937 6 Li s 102 -2.079795 6 Li s - 98 -2.029781 6 Li s 53 1.584416 4 H s - 6 1.238425 1 Li s 69 -1.231842 5 Li s - 24 -1.030549 1 Li dxx 29 -1.011090 1 Li dzz - - Vector 86 Occ=0.000000D+00 E= 3.733056D-01 - MO Center= -5.9D-01, -1.6D+00, -9.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.197363 5 Li py 125 -1.099977 7 Li py - 63 -0.857388 5 Li py 121 0.784352 7 Li py - 71 -0.736669 5 Li py 129 0.669372 7 Li py - 28 0.534597 1 Li dyz 25 -0.522708 1 Li dxy - 66 -0.359115 5 Li px 124 0.351096 7 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866957D-01 - MO Center= -9.3D-01, -1.6D+00, -2.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.495957 6 Li s 53 -3.141711 4 H s - 33 -2.205716 2 H s 73 -2.101263 5 Li s - 94 -1.942917 6 Li s 117 1.620813 6 Li dzz - 115 1.607306 6 Li dyy 131 -1.527461 7 Li s - 112 1.438567 6 Li dxx 69 1.229379 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.891397D-01 - MO Center= 3.2D-01, -1.2D+00, -3.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.231758 2 H s 53 -2.116941 4 H s - 13 -1.048727 1 Li pz 112 -0.764648 6 Li dxx - 11 0.727905 1 Li px 31 0.690211 2 H s - 51 -0.687002 4 H s 66 -0.669741 5 Li px - 101 -0.629671 6 Li pz 102 -0.625225 6 Li s - - Vector 89 Occ=0.000000D+00 E= 3.932879D-01 - MO Center= 6.6D-01, -7.1D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.431436 6 Li py 102 -1.121314 6 Li s - 92 -1.104503 6 Li py 100 -1.026592 6 Li py - 131 0.595056 7 Li s 104 0.567348 6 Li py - 95 -0.529611 6 Li px 73 0.456164 5 Li s - 97 -0.453973 6 Li pz 8 -0.431498 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126238D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.677489 1 Li py 12 -1.222503 1 Li py - 4 -1.170068 1 Li py 16 0.779792 1 Li py - 53 0.536338 4 H s 33 0.424845 2 H s - 7 -0.418283 1 Li px 75 -0.385989 5 Li py - 133 -0.381550 7 Li py 11 0.373016 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.152920D-01 - MO Center= -1.3D-01, -1.3D+00, -1.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.026964 2 H s 53 5.516593 4 H s - 98 -3.416668 6 Li s 95 2.765760 6 Li px - 97 2.461545 6 Li pz 124 -2.251666 7 Li px - 141 -2.166206 7 Li dxx 68 -2.152271 5 Li pz - 88 -2.117421 5 Li dzz 32 2.098846 2 H s - - Vector 92 Occ=0.000000D+00 E= 4.255028D-01 - MO Center= -1.2D-01, -1.3D+00, -2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.816548 4 H s 33 -4.763055 2 H s - 97 3.154474 6 Li pz 95 -2.953043 6 Li px - 52 2.933755 4 H s 32 -2.545811 2 H s - 131 -2.337435 7 Li s 69 -2.308358 5 Li s - 127 2.138501 7 Li s 73 2.125482 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.433879D-01 - MO Center= -5.4D-01, -1.0D+00, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.876245 2 H s 26 -5.153299 1 Li dxz - 53 5.119071 4 H s 98 -3.872453 6 Li s - 68 -2.913984 5 Li pz 124 -2.907865 7 Li px - 102 2.524006 6 Li s 32 2.459849 2 H s - 88 -2.456702 5 Li dzz 9 -2.441002 1 Li pz - - Vector 94 Occ=0.000000D+00 E= 4.592792D-01 - MO Center= 7.8D-01, 3.9D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.233550 4 H s 7 1.201802 1 Li px - 9 -1.157369 1 Li pz 32 1.039623 2 H s - 53 -0.980108 4 H s 131 -0.833075 7 Li s - 73 0.793215 5 Li s 13 0.720630 1 Li pz - 11 -0.704624 1 Li px 69 0.562553 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.695409D-01 - MO Center= -8.6D-01, -1.4D+00, -8.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.143452 5 Li s 131 -6.954519 7 Li s - 53 5.359578 4 H s 69 -5.300455 5 Li s - 52 5.250004 4 H s 127 5.031028 7 Li s - 32 -4.952236 2 H s 33 -4.827099 2 H s - 9 4.224899 1 Li pz 7 -3.911477 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.866062D-01 - MO Center= -3.5D-01, -5.1D-01, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.360573 1 Li dxx 29 3.226643 1 Li dzz - 95 2.608505 6 Li px 7 2.523788 1 Li px - 97 2.066297 6 Li pz 6 -1.987950 1 Li s - 112 -1.992307 6 Li dxx 9 1.821907 1 Li pz - 33 1.787065 2 H s 117 -1.781365 6 Li dzz - - Vector 97 Occ=0.000000D+00 E= 5.084656D-01 - MO Center= 5.7D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.445335 6 Li s 33 -4.857438 2 H s - 53 -4.715604 4 H s 94 2.306421 6 Li s - 99 -1.747615 6 Li px 10 -1.712079 1 Li s - 101 -1.714897 6 Li pz 68 1.519042 5 Li pz - 124 1.526121 7 Li px 141 1.393818 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.743 0.877 0.719 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.758 0.896 0.990 0.960 0.944 0.890 0.860 0.787 0.747 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.705 0.695 0.639 0.707 0.678 0.968 0.604 0.628 0.683 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.789 0.617 0.941 0.642 0.850 0.831 0.789 0.878 0.825 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.893 0.945 0.896 0.907 0.876 0.857 0.957 0.833 0.895 0.631 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.694 0.935 0.950 0.859 0.908 0.939 0.933 0.721 0.963 0.699 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.947 0.921 0.958 0.967 0.954 0.984 0.994 0.995 0.951 0.947 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.980 0.842 0.834 0.994 0.982 0.956 0.927 0.952 0.952 0.915 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 86 86 91 - overlap 0.683 0.925 0.926 0.863 0.723 0.902 0.984 0.652 0.750 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.909 0.968 0.996 0.996 0.992 0.994 0.977 0.871 0.865 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.960 0.962 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.958 0.869 0.868 0.882 0.661 0.854 0.915 0.824 0.890 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.751 0.753 0.824 0.951 0.959 0.780 0.997 0.997 0.980 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.986 0.936 0.899 0.956 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60913346 y = -2.01947735 z = -0.61541861 - - moments of inertia (a.u.) - ------------------ - 626.483225757127 -89.071862278872 217.536123420197 - -89.071862278872 721.392564525170 -88.347305035666 - 217.536123420197 -88.347305035666 614.779328698135 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.182252 4.825826 1.833257 -6.476831 - 1 0 1 0 -2.099106 11.306725 7.278191 -20.684021 - 1 0 0 1 0.270337 4.954218 1.854810 -6.538691 - - 2 2 0 0 3.886244 -93.796506 -68.106164 165.788914 - 2 1 1 0 0.687082 -41.911416 -29.770975 72.369473 - 2 1 0 1 -18.051774 36.293643 34.601590 -88.947007 - 2 0 2 0 -11.199765 -144.971087 -122.712311 256.483633 - 2 0 1 1 0.179234 -42.479384 -30.073104 72.731721 - 2 0 0 2 4.260477 -96.824242 -69.936577 171.021297 - - Line search: - step= 1.00 grad=-4.1D-06 hess= 2.5D-06 energy= -29.708996 mode=accept - new step= 1.00 predicted energy= -29.708996 - - -------- - Step 68 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.10953525 -1.86913889 -1.12272255 - 2 h 1.0000 -1.17229615 -1.24410729 1.04728501 - 3 h 1.0000 0.63193832 4.48621026 0.65985866 - 4 h 1.0000 1.06062659 -1.25645064 -1.17895328 - 5 li 3.0000 1.59944385 -1.61953968 -3.12284181 - 6 li 3.0000 0.86174588 -0.70616883 0.84281555 - 7 li 3.0000 -3.07772357 -1.63300542 1.65820593 - 8 h 1.0000 1.23054683 4.55239261 1.24531196 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5557007508 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4768311710 -20.6840214443 -6.5386905692 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708996421367 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.096718 -3.532160 -2.121638 0.000070 0.000043 -0.000019 - 2 h -2.215319 -2.351022 1.979082 -0.000104 0.000068 -0.000021 - 3 h 1.194190 8.477708 1.246952 -0.000373 -0.000057 -0.000360 - 4 h 2.004294 -2.374347 -2.227899 0.000050 -0.000112 0.000060 - 5 li 3.022511 -3.060486 -5.901315 -0.000042 0.000036 -0.000046 - 6 li 1.628464 -1.334466 1.592690 -0.000031 -0.000028 0.000000 - 7 li -5.816054 -3.085933 3.133555 0.000059 -0.000029 0.000027 - 8 h 2.325396 8.602775 2.353298 0.000370 0.000079 0.000358 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.20 | - ---------------------------------------- - | WALL | 0.01 | 4.25 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 68 -29.70899642 -1.6D-06 0.00037 0.00016 0.01640 0.05184 3739.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3663.9 - Time prior to 1st pass: 3663.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089957261 -4.53D+01 6.08D-05 2.68D-06 3667.4 - 2.07D-05 2.60D-06 - d= 0,ls=0.0,diis 2 -29.7089944137 1.31D-06 1.66D-04 1.46D-06 3670.8 - 1.57D-05 5.72D-07 - d= 0,ls=0.0,diis 3 -29.7089645110 2.99D-05 1.29D-04 1.11D-05 3674.4 - 1.02D-05 3.56D-06 - d= 0,ls=0.0,diis 4 -29.7089984570 -3.39D-05 8.56D-06 5.58D-08 3677.8 - 2.19D-06 2.65D-08 - d= 0,ls=0.0,diis 5 -29.7089985875 -1.31D-07 3.90D-06 3.70D-09 3681.4 - 8.72D-07 1.42D-09 - - - Total DFT energy = -29.708998587479 - One electron energy = -69.923382062835 - Coulomb energy = 30.485695330159 - Exchange-Corr. energy = -5.830079866333 - Nuclear repulsion energy = 15.558768011530 - - Numeric. integr. density = 14.999999910085 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782212D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587468 7 Li s 119 0.434833 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781087D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587474 5 Li s 61 0.434982 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772190D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434259 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751878D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588282 1 Li s 2 0.429696 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.420034D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246403 3 H s 148 0.246986 8 H s - 102 0.211904 6 Li s 42 0.195418 3 H s - 40 0.182293 3 H s 149 0.183139 8 H s - 147 0.181939 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918325D-01 - MO Center= -1.4D-01, -1.3D+00, -9.4D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.314728 2 H s 52 0.309929 4 H s - 94 0.234670 6 Li s 6 0.188955 1 Li s - 31 0.168463 2 H s 51 0.163799 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651985D-01 - MO Center= -1.0D-01, -1.3D+00, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.333587 4 H s 32 0.323944 2 H s - 51 -0.188003 4 H s 31 0.183959 2 H s - 73 0.158232 5 Li s 131 -0.154081 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612682D-01 - MO Center= -1.5D+00, -2.1D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.284423 6 Li s 10 0.258826 1 Li s - 65 0.230367 5 Li s 123 0.229792 7 Li s - 6 0.227050 1 Li s 127 0.219330 7 Li s - 69 0.213311 5 Li s 98 -0.161334 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471396D-01 - MO Center= -1.5D+00, -2.0D+00, -1.2D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.329385 7 Li s 65 0.305883 5 Li s - 131 -0.302100 7 Li s 73 0.290249 5 Li s - 127 -0.234832 7 Li s 69 0.203267 5 Li s - 124 0.175074 7 Li px 68 -0.166079 5 Li pz - 33 0.162123 2 H s 11 0.150521 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.321787D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.199538 1 Li s 102 -0.544683 6 Li s - 98 -0.524141 6 Li s 73 -0.424679 5 Li s - 131 -0.414021 7 Li s 69 -0.392296 5 Li s - 10 0.381007 1 Li s 127 -0.375246 7 Li s - 6 0.264755 1 Li s 94 -0.243340 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208803D-01 - MO Center= -3.2D-01, -1.8D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.530750 6 Li s 102 0.298557 6 Li s - 33 -0.271886 2 H s 100 -0.259418 6 Li py - 53 -0.252508 4 H s 73 -0.215846 5 Li s - 131 -0.209093 7 Li s 8 -0.167259 1 Li py - 43 -0.161566 3 H s 14 0.151400 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169532D-01 - MO Center= 4.2D-01, -6.9D-01, 3.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.385590 6 Li s 73 -0.593002 5 Li s - 131 -0.472630 7 Li s 98 0.405298 6 Li s - 94 0.310001 6 Li s 10 0.259813 1 Li s - 33 -0.259028 2 H s 53 -0.221917 4 H s - 101 0.219083 6 Li pz 99 0.193185 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139129D-01 - MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.630478 7 Li s 73 1.618104 5 Li s - 17 0.704326 1 Li pz 15 -0.697134 1 Li px - 53 -0.415148 4 H s 33 0.377155 2 H s - 130 -0.338790 7 Li pz 70 0.330474 5 Li px - 99 0.327629 6 Li px 101 -0.313582 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.834686D-02 - MO Center= -8.0D-01, -1.7D+00, -8.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396896 7 Li py 71 0.392482 5 Li py - 131 -0.304661 7 Li s 73 0.289016 5 Li s - 67 0.195740 5 Li py 125 -0.195644 7 Li py - 133 -0.193205 7 Li py 75 0.186402 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.569593D-02 - MO Center= 2.1D-01, -3.5D-01, 2.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.052656 2 H s 53 1.011460 4 H s - 14 -0.909390 1 Li s 10 0.761599 1 Li s - 43 -0.696485 3 H s 98 -0.623130 6 Li s - 150 0.623294 8 H s 100 0.596354 6 Li py - 99 0.522820 6 Li px 101 0.518371 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.360618D-02 - MO Center= 6.7D-01, -7.7D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.674804 1 Li s 98 1.253129 6 Li s - 73 -1.005015 5 Li s 131 -0.947794 7 Li s - 100 -0.921101 6 Li py 102 -0.883817 6 Li s - 104 -0.654653 6 Li py 16 0.568757 1 Li py - 10 -0.510200 1 Li s 12 0.460681 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877189D-02 - MO Center= 8.0D-01, -7.4D-01, 6.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.408525 7 Li s 73 2.355831 5 Li s - 53 1.742969 4 H s 33 -1.714954 2 H s - 17 1.083281 1 Li pz 15 -0.951780 1 Li px - 105 0.755985 6 Li pz 99 -0.726477 6 Li px - 101 0.725632 6 Li pz 103 -0.714129 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.839780D-02 - MO Center= -5.7D-01, -6.6D-01, -3.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.069464 1 Li s 102 -2.491081 6 Li s - 73 -2.132881 5 Li s 131 -1.608255 7 Li s - 15 1.215335 1 Li px 17 0.988822 1 Li pz - 10 -0.983223 1 Li s 43 0.694652 3 H s - 150 -0.653247 8 H s 127 -0.571222 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.188668D-02 - MO Center= 6.0D-02, -2.4D-01, 5.9D-02, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.520852 6 Li s 73 -1.717194 5 Li s - 131 -1.710152 7 Li s 98 -1.254509 6 Li s - 132 -0.517707 7 Li px 76 -0.512832 5 Li pz - 33 0.462881 2 H s 53 0.437815 4 H s - 103 -0.389800 6 Li px 105 -0.385024 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.091766D-02 - MO Center= -1.4D+00, -1.3D+00, -9.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.938249 6 Li s 131 -2.125150 7 Li s - 73 -1.609379 5 Li s 10 -1.113710 1 Li s - 98 1.113250 6 Li s 150 -0.954392 8 H s - 127 0.948866 7 Li s 43 0.878034 3 H s - 69 0.841921 5 Li s 103 -0.822590 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.918400D-02 - MO Center= 1.5D-01, -1.5D+00, 1.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.913182 1 Li s 73 -2.467074 5 Li s - 131 -2.262324 7 Li s 98 -0.992194 6 Li s - 15 0.914190 1 Li px 17 0.817907 1 Li pz - 12 0.596386 1 Li py 133 -0.571760 7 Li py - 16 0.564107 1 Li py 75 -0.565090 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670578D-02 - MO Center= -2.1D+00, -2.2D+00, -2.4D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.610451 5 Li s 131 -6.472054 7 Li s - 17 2.010408 1 Li pz 15 -1.992466 1 Li px - 74 -1.021485 5 Li px 134 1.016847 7 Li pz - 69 -0.982636 5 Li s 127 0.933085 7 Li s - 76 0.510040 5 Li pz 105 0.477544 6 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.397717D-02 - MO Center= -1.4D+00, -2.3D+00, -1.4D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.197948 1 Li py 98 -1.179277 6 Li s - 14 -1.151882 1 Li s 102 0.976465 6 Li s - 75 -0.905562 5 Li py 133 -0.884488 7 Li py - 17 -0.806482 1 Li pz 33 0.785478 2 H s - 53 0.785411 4 H s 15 -0.769343 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178287D-02 - MO Center= -7.9D-01, -1.5D+00, -2.3D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.759942 5 Li s 131 -5.407123 7 Li s - 15 -1.724905 1 Li px 105 1.534059 6 Li pz - 103 -1.513032 6 Li px 17 1.500447 1 Li pz - 76 1.268597 5 Li pz 132 -1.105050 7 Li px - 13 -1.090453 1 Li pz 11 1.004332 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.074959D-02 - MO Center= -1.8D+00, -2.0D+00, -2.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.341026 1 Li s 10 2.023431 1 Li s - 17 1.278835 1 Li pz 131 -1.238695 7 Li s - 15 1.069927 1 Li px 102 -1.029655 6 Li s - 69 -0.940556 5 Li s 132 -0.904192 7 Li px - 127 -0.815437 7 Li s 98 0.763859 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.535925D-02 - MO Center= -7.2D-01, -1.9D+00, -6.6D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.108771 5 Li s 131 -1.095017 7 Li s - 133 -1.027060 7 Li py 75 0.983245 5 Li py - 15 -0.710690 1 Li px 17 0.705310 1 Li pz - 74 -0.598797 5 Li px 134 0.594991 7 Li pz - 71 -0.274977 5 Li py 129 0.273284 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194515D-02 - MO Center= 2.2D-01, -1.0D+00, 1.2D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.507348 7 Li s 73 13.199455 5 Li s - 105 3.697121 6 Li pz 103 -3.645762 6 Li px - 76 3.602266 5 Li pz 132 -3.599693 7 Li px - 69 2.449815 5 Li s 127 -2.412853 7 Li s - 134 1.837546 7 Li pz 13 1.726957 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.096141D-02 - MO Center= 1.7D+00, 2.7D-01, 1.7D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -2.991582 6 Li s 73 2.943481 5 Li s - 131 2.634287 7 Li s 14 -2.357107 1 Li s - 150 -1.587025 8 H s 104 -1.322279 6 Li py - 105 1.290079 6 Li pz 43 1.249593 3 H s - 103 1.236395 6 Li px 100 1.185755 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.719909D-02 - MO Center= -1.7D+00, 4.6D-01, -1.7D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.898040 1 Li s 102 -31.984991 6 Li s - 15 5.450471 1 Li px 17 5.261721 1 Li pz - 103 4.898806 6 Li px 105 4.756618 6 Li pz - 16 4.124348 1 Li py 73 -3.186865 5 Li s - 131 -2.591548 7 Li s 43 -2.350317 3 H s - - Vector 30 Occ=0.000000D+00 E=-4.304674D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.172286 1 Li s 102 -13.116229 6 Li s - 131 -12.911645 7 Li s 73 -12.242342 5 Li s - 134 3.865098 7 Li pz 74 3.716506 5 Li px - 10 2.620902 1 Li s 103 2.117641 6 Li px - 105 2.044534 6 Li pz 17 1.700319 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.047657D-02 - MO Center= 7.0D-01, -6.5D-01, 7.1D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.006719 1 Li s 102 -27.263936 6 Li s - 98 -5.916422 6 Li s 15 5.257246 1 Li px - 17 5.022497 1 Li pz 103 4.254103 6 Li px - 105 4.238351 6 Li pz 104 3.629368 6 Li py - 10 3.316626 1 Li s 73 -2.903793 5 Li s - - Vector 32 Occ=0.000000D+00 E=-3.982036D-02 - MO Center= 2.0D-01, -1.3D+00, 3.5D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.863339 6 Li s 131 -14.584501 7 Li s - 73 -13.442927 5 Li s 14 10.724696 1 Li s - 132 -4.130784 7 Li px 76 -3.956117 5 Li pz - 98 1.776505 6 Li s 103 -1.637631 6 Li px - 10 1.493641 1 Li s 105 -1.458623 6 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.577836D-02 - MO Center= -6.8D-01, -1.7D+00, -7.9D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.941046 1 Li s 102 -4.696193 6 Li s - 16 -3.380459 1 Li py 131 -3.093294 7 Li s - 17 2.637341 1 Li pz 133 2.456759 7 Li py - 75 2.436293 5 Li py 15 1.277009 1 Li px - 132 -1.095140 7 Li px 12 1.065200 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.502348D-02 - MO Center= -4.2D-01, -1.5D+00, -4.7D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.633464 5 Li s 131 -71.466030 7 Li s - 17 33.186258 1 Li pz 15 -32.806112 1 Li px - 74 -11.290595 5 Li px 134 11.165993 7 Li pz - 76 8.267276 5 Li pz 132 -7.764633 7 Li px - 103 -3.978981 6 Li px 105 3.938980 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.433978D-02 - MO Center= -2.4D-01, -1.6D+00, -3.9D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 39.524006 5 Li s 131 -37.943711 7 Li s - 17 17.150471 1 Li pz 15 -16.891232 1 Li px - 74 -6.769105 5 Li px 134 6.648989 7 Li pz - 76 5.667254 5 Li pz 132 -5.319420 7 Li px - 33 -2.348889 2 H s 13 2.232560 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.214464D-02 - MO Center= -9.6D-01, -1.7D+00, -7.6D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.114167 1 Li s 131 -29.814479 7 Li s - 73 -28.009340 5 Li s 102 21.310995 6 Li s - 134 6.703942 7 Li pz 74 6.212695 5 Li px - 132 -6.112759 7 Li px 76 -6.071085 5 Li pz - 103 -3.323553 6 Li px 105 -3.334042 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.957234D-02 - MO Center= -2.9D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.389651 5 Li s 131 -61.610176 7 Li s - 17 35.029288 1 Li pz 15 -33.955918 1 Li px - 74 -13.662830 5 Li px 134 13.535861 7 Li pz - 76 4.406023 5 Li pz 103 4.294965 6 Li px - 132 -4.063016 7 Li px 105 -3.739404 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.827983D-02 - MO Center= 2.0D+00, -3.0D-01, 2.0D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.110125 6 Li s 14 -14.527100 1 Li s - 131 -7.026194 7 Li s 98 -6.553864 6 Li s - 33 5.605262 2 H s 53 5.631009 4 H s - 105 -4.903761 6 Li pz 103 -4.547531 6 Li px - 15 -3.560139 1 Li px 104 -3.111776 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.673617D-02 - MO Center= -5.1D-02, -1.5D+00, -4.3D-02, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.751643 1 Li s 73 -11.456273 5 Li s - 102 -11.026519 6 Li s 131 -7.471901 7 Li s - 10 -7.239335 1 Li s 15 4.465456 1 Li px - 98 2.686821 6 Li s 74 2.578048 5 Li px - 105 2.379949 6 Li pz 76 -2.337855 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.622426D-02 - MO Center= -6.0D-01, -1.6D+00, -8.6D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.307628 5 Li s 127 -7.090713 7 Li s - 11 -4.740987 1 Li px 13 4.764337 1 Li pz - 70 -3.083519 5 Li px 130 3.050735 7 Li pz - 17 2.716074 1 Li pz 72 2.660321 5 Li pz - 15 -2.596222 1 Li px 128 -2.552854 7 Li px - - Vector 41 Occ=0.000000D+00 E=-7.935812D-03 - MO Center= -1.3D-03, -6.7D-01, -4.8D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.814143 1 Li s 73 -10.847298 5 Li s - 131 -9.577737 7 Li s 102 9.170652 6 Li s - 98 4.544444 6 Li s 10 -3.373770 1 Li s - 76 -2.547378 5 Li pz 33 -2.434963 2 H s - 53 -2.426464 4 H s 132 -2.402162 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.791805D-03 - MO Center= -1.3D-01, -1.0D+00, -5.4D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.854536 6 Li s 14 -1.852475 1 Li s - 100 -0.979457 6 Li py 131 -0.920916 7 Li s - 98 0.849605 6 Li s 73 -0.809712 5 Li s - 96 0.772105 6 Li py 103 -0.773006 6 Li px - 105 -0.763755 6 Li pz 12 -0.734168 1 Li py - - Vector 43 Occ=0.000000D+00 E= 8.923612D-03 - MO Center= -7.4D-01, -1.4D+00, -6.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.293615 6 Li s 14 -8.561969 1 Li s - 98 -7.673077 6 Li s 33 3.093526 2 H s - 53 3.039160 4 H s 73 -2.681562 5 Li s - 131 -2.366406 7 Li s 103 -2.281505 6 Li px - 105 -2.279283 6 Li pz 72 1.706162 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.410129D-02 - MO Center= 1.9D-01, 3.9D-01, 2.1D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.915508 1 Li s 102 -30.756579 6 Li s - 17 6.008677 1 Li pz 103 5.585842 6 Li px - 105 5.040144 6 Li pz 131 -3.936460 7 Li s - 15 3.758820 1 Li px 16 2.629909 1 Li py - 69 2.323155 5 Li s 127 2.235281 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.511840D-02 - MO Center= -8.6D-01, -1.7D+00, -8.2D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.813864 7 Li s 73 -18.608082 5 Li s - 17 -14.373503 1 Li pz 15 14.150015 1 Li px - 134 -5.064887 7 Li pz 74 4.505364 5 Li px - 105 3.871149 6 Li pz 102 -3.725983 6 Li s - 13 2.930832 1 Li pz 103 -2.653855 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.595843D-02 - MO Center= -2.3D-01, 1.5D-01, 2.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.496905 1 Li s 73 -18.001984 5 Li s - 131 -10.971407 7 Li s 102 10.665979 6 Li s - 10 -5.620367 1 Li s 98 5.201288 6 Li s - 15 3.955456 1 Li px 76 -3.290251 5 Li pz - 132 -3.088480 7 Li px 101 -2.657921 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.622543D-02 - MO Center= -5.9D-01, -1.7D+00, -8.6D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.345997 1 Li s 131 -2.907659 7 Li s - 73 -1.625336 5 Li s 71 1.423427 5 Li py - 102 1.361988 6 Li s 129 -1.335568 7 Li py - 75 -0.997109 5 Li py 67 -0.968334 5 Li py - 10 -0.887628 1 Li s 125 0.847798 7 Li py - - Vector 48 Occ=0.000000D+00 E= 2.585060D-02 - MO Center= -4.5D-01, -1.3D+00, -5.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.589196 6 Li s 14 -15.572201 1 Li s - 131 -8.487672 7 Li s 73 -8.139889 5 Li s - 98 -7.463220 6 Li s 10 6.793270 1 Li s - 103 -4.559608 6 Li px 105 -4.439324 6 Li pz - 15 -3.416387 1 Li px 17 -3.202304 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.775468D-02 - MO Center= -1.1D-01, -1.4D+00, -8.6D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.746316 6 Li s 131 -10.737889 7 Li s - 15 -3.828662 1 Li px 14 -2.809366 1 Li s - 105 -2.468186 6 Li pz 17 2.164422 1 Li pz - 134 1.894463 7 Li pz 99 -1.834038 6 Li px - 104 -1.772003 6 Li py 132 -1.682331 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.808828D-02 - MO Center= -4.4D-01, -1.5D+00, -5.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.627967 5 Li s 131 -9.482923 7 Li s - 17 6.694051 1 Li pz 15 -5.982506 1 Li px - 102 -5.355506 6 Li s 74 -3.187578 5 Li px - 134 2.951324 7 Li pz 127 2.297781 7 Li s - 11 2.243224 1 Li px 101 2.237408 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.829657D-02 - MO Center= -5.8D-01, -1.6D+00, -6.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.445305 5 Li s 131 -37.328271 7 Li s - 17 15.792954 1 Li pz 15 -15.609595 1 Li px - 69 -9.890348 5 Li s 127 9.698493 7 Li s - 74 -6.091187 5 Li px 134 6.057747 7 Li pz - 76 5.202676 5 Li pz 11 5.126849 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.322961D-02 - MO Center= -1.5D+00, -2.5D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.558772 1 Li s 73 -16.436559 5 Li s - 131 -16.156447 7 Li s 10 -5.628386 1 Li s - 98 -3.955734 6 Li s 127 3.756193 7 Li s - 74 3.728783 5 Li px 134 3.736205 7 Li pz - 69 3.645802 5 Li s 76 -2.816948 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.414870D-02 - MO Center= -1.1D+00, -1.4D+00, -1.2D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.780391 1 Li s 73 -4.689847 5 Li s - 131 -3.925869 7 Li s 12 -2.345289 1 Li py - 16 2.153773 1 Li py 102 1.859845 6 Li s - 98 -1.343058 6 Li s 74 1.291155 5 Li px - 8 1.274771 1 Li py 10 -1.186026 1 Li s - - Vector 54 Occ=0.000000D+00 E= 5.504708D-02 - MO Center= -1.9D-01, -1.7D+00, -3.0D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.458356 5 Li s 131 -17.237404 7 Li s - 53 -9.836133 4 H s 33 9.273299 2 H s - 17 9.211858 1 Li pz 15 -9.033525 1 Li px - 134 2.707007 7 Li pz 74 -2.685401 5 Li px - 69 2.122026 5 Li s 13 -1.924931 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.821421D-02 - MO Center= -4.1D-01, -1.1D+00, -2.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.574369 5 Li s 33 3.556820 2 H s - 131 -2.842997 7 Li s 17 2.090403 1 Li pz - 15 -2.070426 1 Li px 98 -1.470286 6 Li s - 14 -1.424256 1 Li s 127 -1.008573 7 Li s - 10 0.909526 1 Li s 11 0.772027 1 Li px - - Vector 56 Occ=0.000000D+00 E= 6.430739D-02 - MO Center= 8.0D-02, -8.4D-01, 2.7D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.737168 2 H s 53 9.488077 4 H s - 98 -9.465717 6 Li s 14 -7.255043 1 Li s - 10 7.084883 1 Li s 127 -5.368376 7 Li s - 131 5.392910 7 Li s 69 -4.328359 5 Li s - 73 4.337156 5 Li s 101 2.627757 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.408771D-02 - MO Center= -3.5D-01, 6.5D-01, -5.5D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.624631 1 Li s 53 -4.001013 4 H s - 33 -3.950629 2 H s 13 2.722197 1 Li pz - 131 2.636824 7 Li s 14 -2.515632 1 Li s - 150 2.391486 8 H s 43 -2.344490 3 H s - 69 2.344842 5 Li s 42 1.612459 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.522194D-02 - MO Center= -5.3D-01, -1.5D+00, -1.2D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.259742 5 Li s 73 -7.091116 5 Li s - 127 -6.554982 7 Li s 131 5.941529 7 Li s - 11 -5.164468 1 Li px 13 4.562453 1 Li pz - 15 2.863112 1 Li px 70 -2.789698 5 Li px - 17 -2.555925 1 Li pz 130 2.466727 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.873424D-02 - MO Center= 1.6D-01, 5.8D-01, 1.5D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.888389 6 Li s 53 8.006499 4 H s - 33 7.689138 2 H s 73 -3.571922 5 Li s - 98 -3.260987 6 Li s 10 -3.224527 1 Li s - 131 -3.148415 7 Li s 127 -2.732896 7 Li s - 43 -2.570007 3 H s 14 -2.219008 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.035529D-02 - MO Center= -2.8D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.189576 2 H s 53 -10.687653 4 H s - 69 9.223176 5 Li s 127 -9.186714 7 Li s - 13 4.535357 1 Li pz 11 -4.428803 1 Li px - 95 2.441161 6 Li px 97 -2.436648 6 Li pz - 130 2.194614 7 Li pz 72 2.171218 5 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.917412D-02 - MO Center= -8.0D-01, -1.5D+00, -3.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.983937 6 Li s 33 0.857582 2 H s - 127 -0.815262 7 Li s 69 0.786719 5 Li s - 53 -0.690041 4 H s 145 -0.693225 7 Li dyz - 84 0.632440 5 Li dxy 25 -0.532142 1 Li dxy - 73 -0.519209 5 Li s 11 -0.495367 1 Li px - - Vector 62 Occ=0.000000D+00 E= 1.002101D-01 - MO Center= 1.3D-01, -4.0D-01, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.566976 6 Li s 150 -1.911208 8 H s - 73 -1.515454 5 Li s 43 1.491618 3 H s - 131 -1.343534 7 Li s 10 -1.217132 1 Li s - 149 1.092375 8 H s 98 0.999972 6 Li s - 42 -0.870158 3 H s 33 0.852936 2 H s - - Vector 63 Occ=0.000000D+00 E= 1.250846D-01 - MO Center= -2.6D-02, -1.2D+00, -1.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.821743 4 H s 33 5.722937 2 H s - 10 -2.562362 1 Li s 94 -2.421334 6 Li s - 102 -2.292998 6 Li s 98 -1.980283 6 Li s - 97 1.633029 6 Li pz 95 1.613128 6 Li px - 68 -1.596861 5 Li pz 124 -1.537920 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289977D-01 - MO Center= -3.6D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.586856 2 H s 53 -6.411427 4 H s - 95 1.448732 6 Li px 97 -1.453338 6 Li pz - 13 -1.400618 1 Li pz 11 1.307701 1 Li px - 123 -1.285124 7 Li s 65 1.238115 5 Li s - 124 -1.212978 7 Li px 68 1.196199 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.422649D-01 - MO Center= -7.2D-01, -1.6D+00, -6.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.721922 1 Li s 53 3.078911 4 H s - 33 2.766489 2 H s 10 -2.025563 1 Li s - 102 -1.634195 6 Li s 131 -1.016305 7 Li s - 98 -0.942590 6 Li s 73 -0.871234 5 Li s - 13 -0.714569 1 Li pz 11 -0.703035 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.527728D-01 - MO Center= -6.4D-01, -1.6D+00, -7.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.511655 6 Li s 73 -1.244156 5 Li s - 131 -1.231986 7 Li s 14 -0.900622 1 Li s - 84 -0.848602 5 Li dxy 145 -0.822931 7 Li dyz - 103 -0.548080 6 Li px 105 -0.537173 6 Li pz - 98 0.455977 6 Li s 86 -0.389708 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774201D-01 - MO Center= -3.9D-01, -1.4D+00, -4.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.869102 6 Li s 14 -0.960535 1 Li s - 87 -0.942239 5 Li dyz 142 -0.918998 7 Li dxy - 73 -0.913072 5 Li s 131 -0.865983 7 Li s - 145 0.733154 7 Li dyz 84 0.716295 5 Li dxy - 113 -0.438565 6 Li dxy 116 -0.439920 6 Li dyz - - Vector 68 Occ=0.000000D+00 E= 1.871119D-01 - MO Center= 2.1D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.035241 6 Li dyz 113 1.013589 6 Li dxy - 142 0.665701 7 Li dxy 87 -0.655764 5 Li dyz - 85 0.313694 5 Li dxz 86 -0.306754 5 Li dyy - 144 0.305035 7 Li dyy 117 0.303300 6 Li dzz - 143 -0.295468 7 Li dxz 112 -0.289225 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.003782D-01 - MO Center= -2.7D-01, -1.3D+00, -1.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.279795 7 Li s 69 2.186059 5 Li s - 33 -1.765800 2 H s 53 -1.770754 4 H s - 94 1.527485 6 Li s 14 -1.138683 1 Li s - 143 -1.099168 7 Li dxz 85 -1.028481 5 Li dxz - 10 -0.982954 1 Li s 95 -0.938747 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.139186D-01 - MO Center= -3.0D-01, -1.4D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.646088 2 H s 53 12.185110 4 H s - 98 -10.980152 6 Li s 14 -5.005625 1 Li s - 94 -3.862817 6 Li s 102 3.034355 6 Li s - 6 -2.994037 1 Li s 123 -2.621128 7 Li s - 65 -2.506145 5 Li s 69 -2.486792 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237270D-01 - MO Center= 3.7D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.216009 1 Li s 98 -4.581437 6 Li s - 131 -2.855959 7 Li s 73 -1.992670 5 Li s - 33 1.832955 2 H s 32 1.660385 2 H s - 69 1.434293 5 Li s 53 1.410453 4 H s - 52 1.257413 4 H s 127 1.140835 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.312003D-01 - MO Center= -5.5D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.637633 5 Li s 131 -8.949456 7 Li s - 15 -5.661582 1 Li px 17 5.634340 1 Li pz - 74 -1.866255 5 Li px 134 1.787701 7 Li pz - 127 -1.502050 7 Li s 69 1.412042 5 Li s - 52 -1.401192 4 H s 32 1.112210 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.415675D-01 - MO Center= -6.0D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.239375 4 H s 33 5.111953 2 H s - 69 2.380720 5 Li s 127 -2.372421 7 Li s - 32 1.525301 2 H s 52 -1.407907 4 H s - 97 -1.189624 6 Li pz 95 1.119309 6 Li px - 72 1.101989 5 Li pz 128 -1.104599 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.658600D-01 - MO Center= -1.2D-01, -1.4D+00, -1.8D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.359689 6 Li s 14 -1.360624 1 Li s - 113 -1.125224 6 Li dxy 116 -1.058777 6 Li dyz - 25 -1.013514 1 Li dxy 28 -0.950789 1 Li dyz - 27 -0.836201 1 Li dyy 53 -0.838031 4 H s - 26 0.805411 1 Li dxz 115 -0.720736 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.755807D-01 - MO Center= -8.5D-01, -1.9D+00, -8.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.043449 2 H s 53 -4.047898 4 H s - 52 -2.619370 4 H s 32 2.467937 2 H s - 97 -1.552318 6 Li pz 95 1.339832 6 Li px - 68 1.185908 5 Li pz 9 -1.164968 1 Li pz - 124 -1.104744 7 Li px 29 -1.062436 1 Li dzz - - Vector 76 Occ=0.000000D+00 E= 2.796009D-01 - MO Center= -7.8D-01, -1.5D+00, -7.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.435796 2 H s 53 -7.344809 4 H s - 32 4.681761 2 H s 52 -4.515416 4 H s - 97 -2.754136 6 Li pz 95 2.476633 6 Li px - 131 -2.383657 7 Li s 124 -2.200355 7 Li px - 9 -2.173205 1 Li pz 73 2.165756 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.883609D-01 - MO Center= -3.6D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.940248 4 H s 33 5.858108 2 H s - 32 4.929183 2 H s 52 4.887186 4 H s - 10 -4.547089 1 Li s 94 -4.550420 6 Li s - 123 -3.065318 7 Li s 65 -2.889542 5 Li s - 124 -2.839556 7 Li px 68 -2.777337 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.989754D-01 - MO Center= -8.2D-02, -1.2D+00, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.176778 1 Li s 102 -11.881458 6 Li s - 10 -4.959123 1 Li s 6 -4.622886 1 Li s - 94 4.411989 6 Li s 7 -4.057110 1 Li px - 95 -3.873988 6 Li px 9 -3.665065 1 Li pz - 97 -3.642012 6 Li pz 73 -3.266230 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.158840D-01 - MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.289359 4 H s 33 10.054388 2 H s - 69 6.656080 5 Li s 127 -6.594826 7 Li s - 52 -5.365125 4 H s 32 5.154454 2 H s - 65 4.193651 5 Li s 123 -4.196548 7 Li s - 68 3.775364 5 Li pz 97 -3.730042 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426487D-01 - MO Center= -2.6D-01, -2.4D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.630934 1 Li s 73 -5.246224 5 Li s - 131 -5.068649 7 Li s 65 3.488068 5 Li s - 123 3.371698 7 Li s 53 -3.075022 4 H s - 33 -3.006136 2 H s 69 2.975148 5 Li s - 127 2.891545 7 Li s 10 -2.760096 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.581632D-01 - MO Center= -1.9D-01, 1.8D-01, -1.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.905377 6 Li s 73 -4.903711 5 Li s - 131 -4.336947 7 Li s 33 -2.588802 2 H s - 53 -2.468321 4 H s 10 -2.124413 1 Li s - 14 1.869690 1 Li s 6 -1.803963 1 Li s - 94 -1.772325 6 Li s 69 1.748958 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.651296D-01 - MO Center= -8.9D-02, 1.1D+00, -1.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.287984 6 Li s 131 -4.823697 7 Li s - 73 -4.656130 5 Li s 33 3.975442 2 H s - 53 3.867708 4 H s 14 -3.319368 1 Li s - 98 -2.532064 6 Li s 103 -2.165709 6 Li px - 105 -2.138730 6 Li pz 149 1.228441 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.747315D-01 - MO Center= -3.6D-01, -1.4D+00, -4.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.251648 1 Li s 131 -3.295785 7 Li s - 73 -3.251752 5 Li s 94 -2.893841 6 Li s - 98 -1.844295 6 Li s 10 1.539461 1 Li s - 102 1.362275 6 Li s 115 1.339552 6 Li dyy - 66 -1.217266 5 Li px 126 -1.195281 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818507D-01 - MO Center= -3.0D-01, -1.4D+00, -2.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.356792 5 Li s 131 -12.333397 7 Li s - 33 5.629303 2 H s 53 -5.590842 4 H s - 17 5.322478 1 Li pz 15 -5.278692 1 Li px - 123 2.425476 7 Li s 65 -2.345511 5 Li s - 32 2.223918 2 H s 52 -2.182743 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881263D-01 - MO Center= 2.0D-01, -9.8D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.213240 6 Li s 96 -1.045114 6 Li py - 92 0.900823 6 Li py 131 -0.885038 7 Li s - 100 0.648803 6 Li py 125 -0.609688 7 Li py - 121 0.534748 7 Li py 67 -0.530249 5 Li py - 63 0.495879 5 Li py 95 0.491860 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.902514D-01 - MO Center= -7.3D-01, -1.4D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.995162 6 Li s 14 -2.514414 1 Li s - 53 -1.332738 4 H s 94 -1.322059 6 Li s - 126 1.104392 7 Li pz 33 -1.033429 2 H s - 66 1.003013 5 Li px 17 -0.926500 1 Li pz - 115 0.730526 6 Li dyy 10 0.687418 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.936362D-01 - MO Center= 2.3D-01, -1.1D+00, -8.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.591072 2 H s 53 -2.161624 4 H s - 73 1.217195 5 Li s 131 -1.145128 7 Li s - 13 -0.967208 1 Li pz 11 0.837116 1 Li px - 51 -0.725865 4 H s 31 0.712738 2 H s - 101 -0.711984 6 Li pz 88 0.707375 5 Li dzz - - Vector 88 Occ=0.000000D+00 E= 4.094583D-01 - MO Center= -2.0D+00, -1.3D+00, 1.4D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.195467 7 Li py 121 -0.998345 7 Li py - 53 0.877469 4 H s 129 -0.848463 7 Li py - 33 0.731273 2 H s 97 0.725420 6 Li pz - 95 0.658514 6 Li px 92 0.614136 6 Li py - 124 -0.597814 7 Li px 100 0.583706 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.099928D-01 - MO Center= 1.2D+00, -1.4D+00, -2.2D+00, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.247051 5 Li py 63 -1.025589 5 Li py - 33 0.933138 2 H s 71 -0.851533 5 Li py - 95 0.739134 6 Li px 28 0.610191 1 Li dyz - 53 0.577375 4 H s 68 -0.529761 5 Li pz - 92 0.499979 6 Li py 97 0.493650 6 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.140574D-01 - MO Center= 1.4D-01, -1.2D+00, 9.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.469916 2 H s 53 4.110456 4 H s - 26 3.098673 1 Li dxz 95 2.948689 6 Li px - 97 2.699630 6 Li pz 9 2.536140 1 Li pz - 112 -2.536528 6 Li dxx 7 2.466364 1 Li px - 117 -2.429999 6 Li dzz 102 -2.281699 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.323309D-01 - MO Center= -1.6D-01, -1.3D+00, -2.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.060136 4 H s 33 -5.198271 2 H s - 97 3.297806 6 Li pz 52 2.899426 4 H s - 95 -2.881321 6 Li px 32 -2.631281 2 H s - 69 -2.590372 5 Li s 131 -2.560675 7 Li s - 73 2.490905 5 Li s 127 2.414241 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471932D-01 - MO Center= -5.0D-01, -8.0D-01, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.006322 2 H s 53 6.376702 4 H s - 98 -4.233671 6 Li s 26 -4.034988 1 Li dxz - 68 -3.231779 5 Li pz 124 -3.241137 7 Li px - 88 -2.983671 5 Li dzz 141 -2.949890 7 Li dxx - 32 2.681743 2 H s 83 -2.625511 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530412D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.718289 1 Li py 33 -1.489755 2 H s - 53 -1.281581 4 H s 4 -1.205226 1 Li py - 12 -1.153788 1 Li py 98 0.938646 6 Li s - 124 0.740638 7 Li px 16 0.733776 1 Li py - 68 0.721262 5 Li pz 26 0.634855 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595454D-01 - MO Center= 8.4D-01, 4.1D+00, 8.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.436362 5 Li s 131 -1.431275 7 Li s - 7 0.864626 1 Li px 9 -0.835673 1 Li pz - 52 -0.779389 4 H s 32 0.587704 2 H s - 53 -0.466758 4 H s 126 -0.434460 7 Li pz - 13 0.405185 1 Li pz 49 0.402565 3 H pz - - Vector 95 Occ=0.000000D+00 E= 4.733817D-01 - MO Center= -9.3D-01, -1.6D+00, -8.4D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.109269 5 Li s 131 -6.952501 7 Li s - 52 5.362243 4 H s 32 -5.204390 2 H s - 53 5.181676 4 H s 69 -5.122591 5 Li s - 127 4.897775 7 Li s 33 -4.695511 2 H s - 9 4.288636 1 Li pz 7 -3.867827 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.912234D-01 - MO Center= -2.2D-01, -9.8D-02, -3.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.321420 1 Li dxx 29 3.175393 1 Li dzz - 7 2.684441 1 Li px 95 2.671977 6 Li px - 102 2.233508 6 Li s 97 2.146563 6 Li pz - 33 2.134377 2 H s 9 1.996695 1 Li pz - 6 -1.930143 1 Li s 112 -1.938404 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.106384D-01 - MO Center= 4.6D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.649156 6 Li s 33 -5.279605 2 H s - 53 -5.291824 4 H s 94 2.449592 6 Li s - 99 -1.801019 6 Li px 101 -1.762746 6 Li pz - 68 1.722702 5 Li pz 124 1.725205 7 Li px - 141 1.633515 7 Li dxx 88 1.615246 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781924D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586972 7 Li s 119 0.436836 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780793D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586971 5 Li s 61 0.436800 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771902D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434270 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751594D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432847 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.420016D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246473 3 H s 148 0.247067 8 H s - 102 0.206454 6 Li s 42 0.195252 3 H s - 40 0.182248 3 H s 147 0.181893 8 H s - 149 0.182684 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899190D-01 - MO Center= -1.1D-01, -1.3D+00, -6.4D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.353655 2 H s 52 0.342215 4 H s - 31 0.167910 2 H s 6 0.162784 1 Li s - 51 0.163125 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.629191D-01 - MO Center= -5.6D-02, -1.3D+00, -1.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.375791 4 H s 32 0.366458 2 H s - 51 -0.187820 4 H s 31 0.183542 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580982D-01 - MO Center= -1.9D+00, -1.7D+00, -4.1D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.521153 7 Li s 123 0.479385 7 Li s - 69 0.389167 5 Li s 65 0.346631 5 Li s - 102 -0.320670 6 Li s 131 0.281438 7 Li s - 33 -0.247471 2 H s 124 -0.208397 7 Li px - 53 -0.170299 4 H s - - Vector 9 Occ=0.000000D+00 E=-1.549539D-01 - MO Center= -9.0D-03, -1.7D+00, -1.8D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.564888 5 Li s 131 -0.493724 7 Li s - 65 0.474755 5 Li s 69 0.466883 5 Li s - 123 -0.347419 7 Li s 127 -0.327365 7 Li s - 53 -0.258798 4 H s 17 0.243490 1 Li pz - 68 -0.233687 5 Li pz 15 -0.228108 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.444156D-01 - MO Center= 1.5D+00, -5.0D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.658710 6 Li s 14 -0.554909 1 Li s - 102 0.344367 6 Li s 94 0.322339 6 Li s - 6 -0.197153 1 Li s 10 -0.194753 1 Li s - 101 0.168342 6 Li pz 99 0.162266 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.250054D-01 - MO Center= -2.7D-01, -1.8D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.505959 6 Li s 14 -0.431221 1 Li s - 98 -0.327333 6 Li s 100 0.320861 6 Li py - 33 0.222945 2 H s 53 0.214775 4 H s - 129 0.200585 7 Li py 71 0.188542 5 Li py - 10 -0.176999 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225113D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993707 1 Li s 10 0.940923 1 Li s - 73 -0.436583 5 Li s 131 -0.399205 7 Li s - 53 -0.227995 4 H s 33 -0.222351 2 H s - 6 0.181832 1 Li s 130 -0.181624 7 Li pz - 70 -0.177597 5 Li px 100 0.153489 6 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081308D-01 - MO Center= 1.0D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.604328 2 H s 53 -0.581408 4 H s - 101 -0.459466 6 Li pz 99 0.454194 6 Li px - 131 0.329777 7 Li s 73 -0.327679 5 Li s - 70 0.307583 5 Li px 130 -0.308017 7 Li pz - 105 -0.196581 6 Li pz 103 0.192196 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036393D-01 - MO Center= -7.2D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.463769 7 Li py 71 0.457416 5 Li py - 131 -0.225571 7 Li s 73 0.203054 5 Li s - 67 0.180802 5 Li py 125 -0.180666 7 Li py - 70 -0.160807 5 Li px 130 0.158560 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.953555D-02 - MO Center= 1.4D-01, -6.5D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.291164 6 Li s 53 -1.471197 4 H s - 33 -1.453385 2 H s 14 -0.852656 1 Li s - 98 0.820717 6 Li s 100 -0.657431 6 Li py - 43 0.626289 3 H s 150 -0.570531 8 H s - 127 0.549508 7 Li s 69 0.528155 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.540732D-02 - MO Center= 5.0D-01, -8.8D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.602728 1 Li s 102 -1.128348 6 Li s - 98 0.999499 6 Li s 100 -0.964951 6 Li py - 73 -0.406093 5 Li s 12 0.391089 1 Li py - 131 -0.367626 7 Li s 104 -0.347107 6 Li py - 10 -0.330833 1 Li s 150 -0.306448 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.684449D-02 - MO Center= 3.9D-01, -8.8D-01, 4.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.590073 5 Li s 131 -2.246730 7 Li s - 33 1.472482 2 H s 53 -1.413040 4 H s - 15 -1.199112 1 Li px 17 1.128916 1 Li pz - 99 0.856450 6 Li px 101 -0.803773 6 Li pz - 74 -0.665039 5 Li px 134 0.637517 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.653931D-02 - MO Center= 1.2D-01, 1.2D-01, 1.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.840655 1 Li s 131 -2.699267 7 Li s - 73 -2.546218 5 Li s 43 1.065824 3 H s - 150 -1.039343 8 H s 17 0.786446 1 Li pz - 15 0.698177 1 Li px 53 -0.691975 4 H s - 98 0.672644 6 Li s 132 -0.598581 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.110766D-02 - MO Center= 9.6D-02, 4.4D-01, 3.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.084281 6 Li s 131 -1.621133 7 Li s - 73 -1.608314 5 Li s 14 0.819290 1 Li s - 12 -0.656949 1 Li py 150 0.629670 8 H s - 98 -0.612684 6 Li s 16 -0.494855 1 Li py - 76 -0.494609 5 Li pz 132 -0.495952 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.708351D-02 - MO Center= 9.2D-01, -3.4D-01, 9.0D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.245863 6 Li s 131 -1.002903 7 Li s - 73 -0.983332 5 Li s 12 0.925169 1 Li py - 98 -0.821342 6 Li s 150 0.757374 8 H s - 14 0.605042 1 Li s 43 -0.570501 3 H s - 16 0.525929 1 Li py 71 -0.469130 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.075886D-02 - MO Center= 6.7D-02, -1.5D+00, 1.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.911708 1 Li s 102 -3.171860 6 Li s - 53 -1.687577 4 H s 33 -1.673889 2 H s - 98 1.585976 6 Li s 43 -1.245410 3 H s - 150 1.002942 8 H s 105 0.741471 6 Li pz - 103 0.726337 6 Li px 15 0.694302 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.598037D-02 - MO Center= 1.3D-01, -8.5D-01, 5.5D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.766766 7 Li s 73 7.562228 5 Li s - 103 -1.765962 6 Li px 105 1.747436 6 Li pz - 132 -1.594388 7 Li px 76 1.581143 5 Li pz - 69 1.532472 5 Li s 127 -1.480492 7 Li s - 17 1.437965 1 Li pz 15 -1.389575 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430250D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.683999 5 Li s 14 -1.458227 1 Li s - 102 -1.384584 6 Li s 131 1.160972 7 Li s - 15 -0.648748 1 Li px 127 -0.551607 7 Li s - 65 -0.354193 5 Li s 33 0.344360 2 H s - 10 0.336661 1 Li s 53 0.327288 4 H s - - Vector 24 Occ=0.000000D+00 E=-4.964491D-02 - MO Center= -1.3D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.336009 5 Li s 131 -9.374100 7 Li s - 15 -2.895977 1 Li px 17 2.734408 1 Li pz - 76 2.207675 5 Li pz 132 -2.180084 7 Li px - 127 -1.822513 7 Li s 69 1.715018 5 Li s - 134 1.634479 7 Li pz 103 -1.555237 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.912378D-02 - MO Center= -6.2D-01, -9.1D-01, -8.0D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.143254 1 Li s 102 -4.380609 6 Li s - 150 1.704866 8 H s 43 -1.613994 3 H s - 10 -1.297675 1 Li s 17 1.029099 1 Li pz - 104 0.820852 6 Li py 131 -0.763966 7 Li s - 15 0.699829 1 Li px 69 0.643201 5 Li s - - Vector 26 Occ=0.000000D+00 E=-4.640251D-02 - MO Center= -3.8D-02, -5.8D-01, 2.6D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.751663 1 Li s 131 -9.554220 7 Li s - 102 -7.204387 6 Li s 10 3.297953 1 Li s - 17 3.095479 1 Li pz 73 -2.495165 5 Li s - 134 2.087037 7 Li pz 150 1.995948 8 H s - 43 -1.853512 3 H s 132 -1.633863 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.601125D-02 - MO Center= 8.0D-01, -1.3D+00, 6.0D-02, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.141372 5 Li s 131 -17.362209 7 Li s - 15 -6.728665 1 Li px 17 6.125962 1 Li pz - 14 -3.921682 1 Li s 74 -3.348984 5 Li px - 76 2.873395 5 Li pz 134 2.700840 7 Li pz - 103 -2.555707 6 Li px 105 2.363912 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.310330D-02 - MO Center= -9.2D-01, -1.2D+00, -6.8D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.338181 7 Li s 73 7.236672 5 Li s - 15 -2.919641 1 Li px 17 2.825006 1 Li pz - 134 1.688071 7 Li pz 74 -1.648187 5 Li px - 133 -0.955679 7 Li py 75 0.862710 5 Li py - 76 0.687363 5 Li pz 132 -0.687459 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.127202D-02 - MO Center= -4.0D-01, 2.9D-01, -5.2D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.962873 1 Li s 102 -29.280461 6 Li s - 103 5.231604 6 Li px 105 5.155710 6 Li pz - 10 4.550191 1 Li s 15 4.065162 1 Li px - 17 4.046082 1 Li pz 16 3.447946 1 Li py - 98 -2.873256 6 Li s 73 -1.851115 5 Li s - - Vector 30 Occ=0.000000D+00 E=-3.677588D-02 - MO Center= 4.3D-02, -4.1D-01, 3.1D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.483041 1 Li s 73 -10.668049 5 Li s - 131 -10.301616 7 Li s 102 -3.437992 6 Li s - 10 3.393792 1 Li s 76 -2.099412 5 Li pz - 132 -2.024524 7 Li px 74 1.810694 5 Li px - 134 1.742029 7 Li pz 43 1.697060 3 H s - - Vector 31 Occ=0.000000D+00 E=-3.457906D-02 - MO Center= -4.8D-01, -2.6D+00, -5.4D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.109087 1 Li s 102 -27.157239 6 Li s - 98 -5.905352 6 Li s 15 4.448582 1 Li px - 17 3.946520 1 Li pz 103 3.678279 6 Li px - 104 3.575878 6 Li py 105 3.569832 6 Li pz - 16 2.356813 1 Li py 10 2.298839 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.240921D-02 - MO Center= -9.7D-01, -1.8D+00, -9.6D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.388745 6 Li s 73 -13.248479 5 Li s - 131 -12.431172 7 Li s 14 6.754828 1 Li s - 76 -4.538635 5 Li pz 132 -4.450391 7 Li px - 103 -2.722068 6 Li px 105 -2.601155 6 Li pz - 104 -1.762947 6 Li py 98 -1.515837 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.823901D-02 - MO Center= -6.3D-01, -1.5D+00, -7.8D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.857959 1 Li s 102 -7.398214 6 Li s - 16 -3.594394 1 Li py 15 2.876281 1 Li px - 75 2.590813 5 Li py 73 -2.571198 5 Li s - 133 2.479616 7 Li py 17 1.981072 1 Li pz - 105 1.428996 6 Li pz 103 1.300664 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.749865D-02 - MO Center= 7.7D-01, -8.5D-01, 8.5D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.487926 7 Li s 73 7.799250 5 Li s - 17 6.936243 1 Li pz 15 -6.613188 1 Li px - 103 4.721692 6 Li px 105 -4.666990 6 Li pz - 134 4.269232 7 Li pz 74 -4.125189 5 Li px - 33 -1.717017 2 H s 53 1.477915 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.609254D-02 - MO Center= 7.7D-01, -7.1D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.053902 6 Li s 73 -9.695038 5 Li s - 14 -8.903282 1 Li s 98 -7.438187 6 Li s - 131 7.292008 7 Li s 33 4.719278 2 H s - 17 -4.450201 1 Li pz 53 4.158539 4 H s - 105 -3.756579 6 Li pz 10 3.337246 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.559590D-02 - MO Center= -1.2D+00, -2.3D+00, -2.1D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.270594 5 Li s 131 -51.254487 7 Li s - 15 -20.566818 1 Li px 17 20.534800 1 Li pz - 134 8.076590 7 Li pz 74 -7.955008 5 Li px - 76 7.893636 5 Li pz 132 -7.704334 7 Li px - 103 -3.916076 6 Li px 105 2.843789 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.392367D-02 - MO Center= -6.9D-03, -1.5D+00, 1.8D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.809628 1 Li s 131 -19.955012 7 Li s - 73 -18.137344 5 Li s 102 -5.646689 6 Li s - 134 5.021191 7 Li pz 74 4.600334 5 Li px - 10 -4.419151 1 Li s 132 -3.527977 7 Li px - 76 -3.447029 5 Li pz 17 2.949446 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.206129D-02 - MO Center= -1.2D+00, -2.1D+00, -1.4D+00, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.561409 6 Li s 73 -19.035201 5 Li s - 131 -17.342031 7 Li s 14 10.931842 1 Li s - 74 4.723649 5 Li px 134 4.465268 7 Li pz - 103 -4.239179 6 Li px 105 -4.202829 6 Li pz - 17 -3.815869 1 Li pz 76 -3.552103 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.826460D-02 - MO Center= -1.0D+00, -1.9D+00, -1.2D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 79.550111 5 Li s 131 -77.040556 7 Li s - 17 40.926938 1 Li pz 15 -40.307140 1 Li px - 74 -15.200423 5 Li px 134 14.935051 7 Li pz - 76 6.637492 5 Li pz 132 -6.099984 7 Li px - 75 -2.881697 5 Li py 14 -2.756870 1 Li s - - Vector 40 Occ=0.000000D+00 E=-1.091566D-02 - MO Center= -1.1D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.440735 7 Li s 73 25.163791 5 Li s - 17 13.989480 1 Li pz 15 -13.645318 1 Li px - 69 6.097376 5 Li s 127 -5.865671 7 Li s - 13 4.712672 1 Li pz 11 -4.683764 1 Li px - 134 3.864372 7 Li pz 74 -3.710762 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.291549D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.692398 1 Li s 73 -15.546833 5 Li s - 131 -13.453132 7 Li s 98 5.996233 6 Li s - 10 -4.513573 1 Li s 102 -3.443953 6 Li s - 15 3.402537 1 Li px 74 3.113106 5 Li px - 76 -3.066047 5 Li pz 132 -2.813345 7 Li px - - Vector 42 Occ=0.000000D+00 E=-9.829594D-04 - MO Center= -1.6D-01, -2.1D+00, -5.9D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.962385 1 Li s 73 -3.015189 5 Li s - 131 -2.875408 7 Li s 16 1.417831 1 Li py - 98 0.892341 6 Li s 12 -0.802853 1 Li py - 104 0.782197 6 Li py 100 -0.696093 6 Li py - 129 -0.657636 7 Li py 74 0.650474 5 Li px - - Vector 43 Occ=0.000000D+00 E= 8.435633D-03 - MO Center= -9.9D-01, -9.8D-01, -7.9D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.788959 1 Li s 102 -9.460063 6 Li s - 10 3.687710 1 Li s 98 2.578790 6 Li s - 33 -2.046700 2 H s 53 -2.044747 4 H s - 73 -1.978731 5 Li s 105 1.763751 6 Li pz - 103 1.561859 6 Li px 72 -1.419486 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.247594D-02 - MO Center= -7.3D-01, -1.7D+00, -7.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.178960 7 Li s 73 -1.822948 5 Li s - 129 -1.405991 7 Li py 71 1.351066 5 Li py - 17 -1.272385 1 Li pz 15 1.063132 1 Li px - 14 -0.994299 1 Li s 67 -0.914566 5 Li py - 125 0.918516 7 Li py 133 0.803743 7 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304730D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.397920 5 Li s 131 -16.238738 7 Li s - 17 12.989125 1 Li pz 15 -12.216032 1 Li px - 134 3.689251 7 Li pz 74 -3.624875 5 Li px - 103 3.540944 6 Li px 69 3.183364 5 Li s - 127 -3.125390 7 Li s 105 -2.918688 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.532752D-02 - MO Center= 1.7D-01, 9.4D-02, 2.3D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.323082 1 Li s 102 -18.503669 6 Li s - 73 -9.064325 5 Li s 131 -8.727701 7 Li s - 98 -4.237333 6 Li s 15 4.152737 1 Li px - 17 3.801695 1 Li pz 105 3.656228 6 Li pz - 103 3.541777 6 Li px 127 3.492269 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.839798D-02 - MO Center= 6.1D-02, 7.2D-01, 1.3D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.591691 6 Li s 131 -21.829895 7 Li s - 73 -20.343220 5 Li s 14 17.689699 1 Li s - 132 -4.533415 7 Li px 76 -4.386381 5 Li pz - 103 -3.732397 6 Li px 105 -3.526078 6 Li pz - 134 3.304598 7 Li pz 10 -3.119668 1 Li s - - Vector 48 Occ=0.000000D+00 E= 2.161332D-02 - MO Center= -6.4D-01, -1.5D+00, -8.0D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 40.851996 6 Li s 14 -31.741193 1 Li s - 98 -8.778314 6 Li s 105 -6.288893 6 Li pz - 103 -6.129790 6 Li px 10 5.930213 1 Li s - 15 -5.110292 1 Li px 73 -5.109260 5 Li s - 17 -5.072721 1 Li pz 131 -4.469773 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.704996D-02 - MO Center= 2.2D-01, -1.4D+00, 7.3D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.440426 6 Li s 131 -7.432244 7 Li s - 73 -6.627981 5 Li s 105 -2.208603 6 Li pz - 103 -2.117994 6 Li px 104 -2.066177 6 Li py - 76 -1.850099 5 Li pz 132 -1.846184 7 Li px - 14 -1.814866 1 Li s 16 -1.435599 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.949959D-02 - MO Center= -3.9D-01, -1.5D+00, -5.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.394798 5 Li s 131 -24.643842 7 Li s - 15 -9.199030 1 Li px 17 9.136581 1 Li pz - 69 -5.023838 5 Li s 127 4.907769 7 Li s - 76 4.141317 5 Li pz 132 -3.998950 7 Li px - 103 -3.092611 6 Li px 74 -3.023966 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.161389D-02 - MO Center= -9.5D-01, -1.8D+00, -9.4D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.708560 5 Li s 131 -45.524731 7 Li s - 17 22.530640 1 Li pz 15 -22.206441 1 Li px - 74 -8.662705 5 Li px 134 8.647147 7 Li pz - 69 -7.988957 5 Li s 127 7.916584 7 Li s - 11 6.468842 1 Li px 13 -6.490245 1 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.116994D-02 - MO Center= -6.1D-01, -1.8D+00, -6.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.021588 1 Li s 12 2.376198 1 Li py - 16 -2.042073 1 Li py 73 -1.527082 5 Li s - 131 -1.510253 7 Li s 8 -1.282236 1 Li py - 75 0.914560 5 Li py 133 0.898674 7 Li py - 71 -0.852824 5 Li py 129 -0.830409 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.429448D-02 - MO Center= -1.6D+00, -1.9D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.820221 1 Li s 73 -14.782784 5 Li s - 131 -13.366670 7 Li s 10 -5.103187 1 Li s - 98 -4.997993 6 Li s 74 3.641118 5 Li px - 33 3.461237 2 H s 53 3.425233 4 H s - 134 3.423625 7 Li pz 69 2.789084 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.273122D-02 - MO Center= -3.4D-02, -1.6D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.823125 4 H s 131 5.413673 7 Li s - 69 -2.835037 5 Li s 73 -2.733070 5 Li s - 98 -2.322453 6 Li s 17 -2.255668 1 Li pz - 15 2.180102 1 Li px 14 -2.141147 1 Li s - 10 1.859061 1 Li s 134 -0.999810 7 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.715453D-02 - MO Center= -3.7D-01, -1.3D+00, 3.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.432971 2 H s 98 -9.875369 6 Li s - 10 8.222191 1 Li s 14 -7.887869 1 Li s - 53 6.988728 4 H s 73 7.011027 5 Li s - 127 -5.445420 7 Li s 69 -3.507364 5 Li s - 131 3.355239 7 Li s 99 2.826527 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.037901D-02 - MO Center= -2.8D-01, -1.2D+00, -5.6D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.409173 4 H s 131 -11.083265 7 Li s - 73 10.800903 5 Li s 33 10.415823 2 H s - 17 6.788085 1 Li pz 15 -6.557838 1 Li px - 69 6.453073 5 Li s 127 -5.788390 7 Li s - 72 2.495015 5 Li pz 128 -2.276334 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.109987D-02 - MO Center= -3.2D-01, 1.1D-01, -4.0D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.176582 2 H s 53 6.920034 4 H s - 10 -3.614065 1 Li s 14 2.753174 1 Li s - 127 -2.392058 7 Li s 69 -2.331133 5 Li s - 150 -2.033432 8 H s 43 2.015007 3 H s - 11 -1.746578 1 Li px 13 -1.687449 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.626944D-02 - MO Center= 2.4D-01, 8.7D-01, 3.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.647122 6 Li s 53 7.315426 4 H s - 33 7.069480 2 H s 131 -4.204363 7 Li s - 73 -3.324730 5 Li s 98 -2.942611 6 Li s - 43 -2.760002 3 H s 10 -2.691578 1 Li s - 69 -2.645663 5 Li s 127 -2.305381 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.433068D-02 - MO Center= -5.1D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.938639 2 H s 53 -6.779148 4 H s - 73 5.828383 5 Li s 131 -5.363204 7 Li s - 15 -2.752410 1 Li px 17 2.765281 1 Li pz - 123 -1.514961 7 Li s 124 -1.519040 7 Li px - 68 1.469314 5 Li pz 65 1.453767 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.184088D-02 - MO Center= -3.3D-01, -1.3D+00, -2.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -9.873874 7 Li s 69 9.803568 5 Li s - 33 7.589899 2 H s 53 -6.772167 4 H s - 13 6.099990 1 Li pz 11 -5.955224 1 Li px - 131 5.461364 7 Li s 73 -4.989373 5 Li s - 130 2.922660 7 Li pz 70 -2.870574 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.488085D-02 - MO Center= 4.6D-02, 2.1D-01, -7.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.415244 6 Li s 69 2.938420 5 Li s - 53 -2.813293 4 H s 73 -2.490214 5 Li s - 150 -2.432495 8 H s 127 -2.091666 7 Li s - 43 2.011907 3 H s 98 1.726941 6 Li s - 11 -1.621532 1 Li px 149 1.428799 8 H s - - Vector 62 Occ=0.000000D+00 E= 1.008087D-01 - MO Center= -8.3D-01, -1.6D+00, -6.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.775840 7 Li dyz 84 0.742297 5 Li dxy - 127 -0.669096 7 Li s 69 0.598316 5 Li s - 33 0.576412 2 H s 53 -0.404427 4 H s - 13 0.397692 1 Li pz 11 -0.390427 1 Li px - 25 -0.370390 1 Li dxy 28 0.369486 1 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261715D-01 - MO Center= 7.5D-02, -1.2D+00, 1.7D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.900918 2 H s 53 -3.886254 4 H s - 10 3.691656 1 Li s 94 1.971787 6 Li s - 102 1.767544 6 Li s 14 -1.445435 1 Li s - 97 -1.445861 6 Li pz 95 -1.435341 6 Li px - 68 1.225155 5 Li pz 124 1.176475 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337311D-01 - MO Center= -7.7D-01, -1.5D+00, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.601525 4 H s 33 -3.970257 2 H s - 11 -2.645924 1 Li px 13 2.576454 1 Li pz - 127 -2.229798 7 Li s 69 2.168453 5 Li s - 130 1.095335 7 Li pz 70 -1.079564 5 Li px - 65 -1.037611 5 Li s 73 0.976372 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401266D-01 - MO Center= -4.9D-01, -1.7D+00, -1.0D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.998096 2 H s 53 3.564448 4 H s - 10 -2.244411 1 Li s 14 1.392341 1 Li s - 13 -1.128516 1 Li pz 69 -1.087806 5 Li s - 98 -1.004402 6 Li s 94 -0.989929 6 Li s - 84 -0.882566 5 Li dxy 145 -0.761152 7 Li dyz - - Vector 66 Occ=0.000000D+00 E= 1.440228D-01 - MO Center= -7.1D-01, -1.6D+00, -8.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.943054 6 Li s 73 -1.405164 5 Li s - 131 -1.402531 7 Li s 14 -1.013816 1 Li s - 53 -0.871750 4 H s 33 -0.838425 2 H s - 84 -0.720918 5 Li dxy 145 -0.704404 7 Li dyz - 98 0.642224 6 Li s 103 -0.612541 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.671862D-01 - MO Center= -4.6D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.553482 6 Li s 87 -0.902735 5 Li dyz - 142 -0.885790 7 Li dxy 73 -0.879269 5 Li s - 131 -0.852027 7 Li s 145 0.774499 7 Li dyz - 84 0.762150 5 Li dxy 14 -0.696197 1 Li s - 43 -0.435190 3 H s 113 -0.413886 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834436D-01 - MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.065736 6 Li dyz 113 1.046422 6 Li dxy - 142 0.662926 7 Li dxy 87 -0.657411 5 Li dyz - 117 0.330043 6 Li dzz 112 -0.303086 6 Li dxx - 86 -0.284566 5 Li dyy 144 0.284580 7 Li dyy - 85 0.275046 5 Li dxz 143 -0.271427 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.982960D-01 - MO Center= -3.0D-01, -1.3D+00, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.399889 6 Li s 33 -2.437278 2 H s - 53 -2.273656 4 H s 102 -1.587013 6 Li s - 127 -1.544885 7 Li s 69 -1.479744 5 Li s - 99 -1.341561 6 Li px 101 -1.304486 6 Li pz - 14 1.247640 1 Li s 85 1.131568 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.142209D-01 - MO Center= -3.0D-01, -1.4D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.488650 2 H s 53 11.949567 4 H s - 98 -9.217520 6 Li s 14 -5.606842 1 Li s - 94 -3.926461 6 Li s 127 -3.453647 7 Li s - 69 -3.354363 5 Li s 6 -2.827778 1 Li s - 123 -2.637727 7 Li s 65 -2.484533 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.242953D-01 - MO Center= 3.5D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.797371 6 Li s 14 -4.459185 1 Li s - 33 -3.422148 2 H s 53 -2.931474 4 H s - 131 2.207744 7 Li s 73 2.190382 5 Li s - 32 -1.722892 2 H s 52 -1.445590 4 H s - 94 1.259850 6 Li s 114 -1.265956 6 Li dxz - - Vector 72 Occ=0.000000D+00 E= 2.346596D-01 - MO Center= -2.7D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.423543 5 Li s 131 -6.115000 7 Li s - 17 4.589872 1 Li pz 15 -4.529884 1 Li px - 69 2.869073 5 Li s 127 -2.844853 7 Li s - 53 -2.402699 4 H s 33 2.313816 2 H s - 52 -1.612317 4 H s 32 1.501836 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.459302D-01 - MO Center= -9.4D-01, -1.8D+00, -9.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.749339 4 H s 33 6.482458 2 H s - 73 -5.223582 5 Li s 131 5.118369 7 Li s - 69 2.754647 5 Li s 127 -2.765822 7 Li s - 15 2.080050 1 Li px 17 -2.050030 1 Li pz - 32 2.038725 2 H s 52 -1.874278 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542782D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.457021 6 Li s 14 -1.301962 1 Li s - 113 -1.071114 6 Li dxy 116 -1.037101 6 Li dyz - 28 -1.029938 1 Li dyz 25 -1.006917 1 Li dxy - 26 0.844207 1 Li dxz 27 -0.835467 1 Li dyy - 115 -0.779130 6 Li dyy 96 0.670609 6 Li py - - Vector 75 Occ=0.000000D+00 E= 2.764354D-01 - MO Center= -7.6D-02, -1.2D+00, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.042145 1 Li s 53 -5.459291 4 H s - 94 5.338915 6 Li s 52 -5.078504 4 H s - 33 -4.840771 2 H s 32 -4.788688 2 H s - 102 -3.567706 6 Li s 97 -3.432185 6 Li pz - 68 3.284746 5 Li pz 95 -3.217364 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.776955D-01 - MO Center= -9.8D-01, -1.8D+00, -8.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.262111 2 H s 53 -3.316987 4 H s - 32 2.877263 2 H s 52 -2.099167 4 H s - 95 1.616271 6 Li px 127 -1.537807 7 Li s - 124 -1.501368 7 Li px 123 -1.388059 7 Li s - 97 -1.184827 6 Li pz 69 1.122769 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.813444D-01 - MO Center= -8.4D-01, -1.7D+00, -8.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.463872 4 H s 33 8.323775 2 H s - 52 -5.370422 4 H s 32 5.305929 2 H s - 97 -3.255170 6 Li pz 69 3.088309 5 Li s - 127 -3.028398 7 Li s 68 2.876534 5 Li pz - 95 2.865569 6 Li px 124 -2.806617 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.996887D-01 - MO Center= -3.9D-01, -1.4D+00, -5.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.707551 1 Li s 102 -11.761919 6 Li s - 10 -5.588488 1 Li s 6 -4.830150 1 Li s - 7 -3.875180 1 Li px 9 -3.575581 1 Li pz - 95 -3.084578 6 Li px 94 2.971635 6 Li s - 53 2.907371 4 H s 97 -2.788489 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.125489D-01 - MO Center= -6.4D-01, -1.6D+00, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.822224 4 H s 33 6.758902 2 H s - 69 6.061913 5 Li s 127 -6.026055 7 Li s - 131 5.469254 7 Li s 73 -5.192428 5 Li s - 65 3.624307 5 Li s 123 -3.632614 7 Li s - 52 -3.423923 4 H s 32 3.329123 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315273D-01 - MO Center= -3.0D-01, -7.8D-01, -4.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.680568 1 Li s 73 -6.545587 5 Li s - 131 -6.296849 7 Li s 10 -2.720729 1 Li s - 65 2.549183 5 Li s 123 2.415321 7 Li s - 26 2.005083 1 Li dxz 69 1.847191 5 Li s - 127 1.772980 7 Li s 102 1.761231 6 Li s - - Vector 81 Occ=0.000000D+00 E= 3.613109D-01 - MO Center= 3.8D-01, 2.3D+00, 2.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.339345 6 Li s 14 -4.834195 1 Li s - 73 -4.836021 5 Li s 53 4.805599 4 H s - 33 4.168600 2 H s 131 -3.946147 7 Li s - 98 -3.161626 6 Li s 103 -2.354267 6 Li px - 105 -2.365924 6 Li pz 42 1.470010 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.618745D-01 - MO Center= -4.2D-01, -9.8D-01, -2.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.075888 6 Li s 73 -3.408048 5 Li s - 131 -2.451303 7 Li s 14 2.043199 1 Li s - 33 -1.605409 2 H s 10 -1.261673 1 Li s - 6 -1.127431 1 Li s 127 1.040588 7 Li s - 53 -1.024538 4 H s 69 0.932476 5 Li s - - Vector 83 Occ=0.000000D+00 E= 3.625161D-01 - MO Center= -3.5D-01, -8.5D-01, -1.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.960245 5 Li s 33 5.513110 2 H s - 102 -3.980654 6 Li s 14 -3.755917 1 Li s - 17 2.419342 1 Li pz 15 -2.223070 1 Li px - 10 1.814218 1 Li s 127 -1.794090 7 Li s - 6 1.682298 1 Li s 131 -1.521704 7 Li s - - Vector 84 Occ=0.000000D+00 E= 3.642656D-01 - MO Center= -3.2D-01, -1.2D+00, -2.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.898147 7 Li s 73 -10.354686 5 Li s - 53 7.988404 4 H s 33 -6.308800 2 H s - 15 5.466111 1 Li px 17 -5.403728 1 Li pz - 52 3.052012 4 H s 32 -2.856815 2 H s - 102 -2.516884 6 Li s 95 -2.409537 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715924D-01 - MO Center= -6.4D-01, -1.6D+00, -7.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.478928 1 Li s 10 2.464496 1 Li s - 94 -2.390587 6 Li s 102 -2.124870 6 Li s - 98 -2.026522 6 Li s 53 1.502460 4 H s - 6 1.236491 1 Li s 69 -1.201699 5 Li s - 33 1.055501 2 H s 24 -1.027613 1 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.732892D-01 - MO Center= -6.4D-01, -1.6D+00, -9.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.187517 5 Li py 125 -1.116436 7 Li py - 63 -0.849321 5 Li py 121 0.795512 7 Li py - 71 -0.729574 5 Li py 129 0.680016 7 Li py - 28 0.534306 1 Li dyz 25 -0.523711 1 Li dxy - 66 -0.357260 5 Li px 124 0.337993 7 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866999D-01 - MO Center= -8.8D-01, -1.6D+00, -3.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.524738 6 Li s 53 -3.082122 4 H s - 33 -2.305742 2 H s 73 -2.042727 5 Li s - 94 -1.944926 6 Li s 115 1.612877 6 Li dyy - 117 1.611002 6 Li dzz 131 -1.605617 7 Li s - 112 1.459686 6 Li dxx 69 1.223372 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.891096D-01 - MO Center= 2.7D-01, -1.2D+00, -2.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.139327 2 H s 53 -2.244011 4 H s - 13 -1.023211 1 Li pz 11 0.755154 1 Li px - 112 -0.726778 6 Li dxx 31 0.691388 2 H s - 51 -0.691024 4 H s 66 -0.651537 5 Li px - 101 -0.632770 6 Li pz 88 0.590667 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.932826D-01 - MO Center= 6.6D-01, -7.2D-01, 6.2D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.426352 6 Li py 102 -1.170137 6 Li s - 92 -1.106348 6 Li py 100 -1.030574 6 Li py - 131 0.597876 7 Li s 104 0.569252 6 Li py - 95 -0.528278 6 Li px 73 0.501358 5 Li s - 97 -0.471488 6 Li pz 8 -0.437500 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126173D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.678446 1 Li py 12 -1.222869 1 Li py - 4 -1.169764 1 Li py 16 0.780556 1 Li py - 53 0.558398 4 H s 33 0.480087 2 H s - 7 -0.408955 1 Li px 75 -0.385553 5 Li py - 133 -0.382242 7 Li py 9 -0.371100 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.153041D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.960373 2 H s 53 5.580197 4 H s - 98 -3.417498 6 Li s 95 2.736984 6 Li px - 97 2.497950 6 Li pz 124 -2.243461 7 Li px - 68 -2.169465 5 Li pz 141 -2.164801 7 Li dxx - 88 -2.128422 5 Li dzz 32 2.045685 2 H s - - Vector 92 Occ=0.000000D+00 E= 4.255115D-01 - MO Center= -1.3D-01, -1.3D+00, -2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.703928 4 H s 33 -4.880207 2 H s - 97 3.142030 6 Li pz 95 -2.970424 6 Li px - 52 2.898248 4 H s 32 -2.588334 2 H s - 131 -2.328751 7 Li s 69 -2.293503 5 Li s - 73 2.168686 5 Li s 127 2.165730 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.434011D-01 - MO Center= -5.5D-01, -1.0D+00, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.822667 2 H s 53 5.228399 4 H s - 26 -5.169115 1 Li dxz 98 -3.900529 6 Li s - 68 -2.928770 5 Li pz 124 -2.926169 7 Li px - 102 2.517826 6 Li s 88 -2.467097 5 Li dzz - 141 -2.448971 7 Li dxx 32 2.420893 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.592697D-01 - MO Center= 7.8D-01, 3.9D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.209148 4 H s 7 1.192024 1 Li px - 9 -1.162435 1 Li pz 32 1.063231 2 H s - 53 -0.912508 4 H s 131 -0.842207 7 Li s - 73 0.802226 5 Li s 13 0.723303 1 Li pz - 11 -0.707859 1 Li px 69 0.548522 5 Li s - - Vector 95 Occ=0.000000D+00 E= 4.695679D-01 - MO Center= -8.5D-01, -1.4D+00, -8.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.123708 5 Li s 131 -6.983238 7 Li s - 53 5.302217 4 H s 69 -5.270982 5 Li s - 52 5.220808 4 H s 127 5.067426 7 Li s - 32 -4.994410 2 H s 33 -4.898769 2 H s - 9 4.203708 1 Li pz 7 -3.947932 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.867676D-01 - MO Center= -3.7D-01, -5.2D-01, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.351554 1 Li dxx 29 3.251592 1 Li dzz - 95 2.566986 6 Li px 7 2.461980 1 Li px - 97 2.144952 6 Li pz 6 -1.980150 1 Li s - 112 -1.984777 6 Li dxx 9 1.919935 1 Li pz - 117 -1.818307 6 Li dzz 102 1.780456 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.083369D-01 - MO Center= 5.8D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.475090 6 Li s 33 -4.840822 2 H s - 53 -4.762314 4 H s 94 2.296341 6 Li s - 99 -1.754744 6 Li px 10 -1.719697 1 Li s - 101 -1.721072 6 Li pz 68 1.521044 5 Li pz - 124 1.523484 7 Li px 141 1.389674 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.750 0.887 0.718 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.760 0.896 0.989 0.960 0.944 0.892 0.858 0.791 0.753 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.700 0.703 0.636 0.710 0.692 0.966 0.607 0.646 0.695 0.621 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.797 0.628 0.942 0.634 0.852 0.832 0.788 0.889 0.828 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.894 0.946 0.897 0.907 0.885 0.875 0.968 0.834 0.906 0.636 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.696 0.905 0.920 0.827 0.873 0.946 0.935 0.728 0.965 0.714 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.951 0.937 0.958 0.969 0.955 0.982 0.994 0.995 0.951 0.947 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.842 0.833 0.994 0.980 0.958 0.928 0.951 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.718 0.941 0.925 0.893 0.734 0.901 0.985 0.654 0.770 0.878 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.906 0.964 0.996 0.996 0.992 0.994 0.985 0.880 0.869 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.978 0.980 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.962 0.875 0.871 0.885 0.660 0.861 0.916 0.827 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.761 0.759 0.828 0.957 0.963 0.779 0.997 0.997 0.981 0.999 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.911 0.968 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60863655 y = -2.01471178 z = -0.61506615 - - moments of inertia (a.u.) - ------------------ - 625.045055583676 -88.603556227489 217.306745958039 - -88.603556227489 721.714888420934 -87.761914461044 - 217.306745958039 -87.761914461044 614.327136088715 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.196690 4.839567 1.828645 -6.471522 - 1 0 1 0 -2.096318 11.270116 7.266672 -20.633107 - 1 0 0 1 0.257485 4.941424 1.850986 -6.534925 - - 2 2 0 0 3.880808 -93.979021 -68.154814 166.014643 - 2 1 1 0 0.635165 -41.777682 -29.652184 72.065030 - 2 1 0 1 -18.046829 36.246278 34.586142 -88.879250 - 2 0 2 0 -11.214286 -144.429259 -122.369757 255.584730 - 2 0 1 1 0.234386 -42.203684 -29.894965 72.333035 - 2 0 0 2 4.280834 -96.694677 -69.895591 170.871102 - - Line search: - step= 1.00 grad=-3.9D-06 hess= 1.7D-06 energy= -29.708999 mode=accept - new step= 1.00 predicted energy= -29.708999 - - -------- - Step 69 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11096344 -1.86743324 -1.11964488 - 2 h 1.0000 -1.16800871 -1.24883302 1.05254942 - 3 h 1.0000 0.63096342 4.47760787 0.65697323 - 4 h 1.0000 1.05949995 -1.25532436 -1.17894941 - 5 li 3.0000 1.60029435 -1.61023195 -3.12332159 - 6 li 3.0000 0.86616864 -0.71318731 0.84554033 - 7 li 3.0000 -3.08016400 -1.62352889 1.65387961 - 8 h 1.0000 1.22695628 4.55112300 1.24193277 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5587680115 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4715223312 -20.6331067333 -6.5349249256 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.708998587479 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.099416 -3.528937 -2.115822 0.000054 0.000036 -0.000015 - 2 h -2.207216 -2.359952 1.989030 -0.000101 0.000038 0.000008 - 3 h 1.192348 8.461452 1.241499 0.000126 -0.000004 0.000127 - 4 h 2.002165 -2.372219 -2.227891 0.000026 -0.000081 0.000083 - 5 li 3.024118 -3.042897 -5.902222 -0.000026 0.000027 -0.000055 - 6 li 1.636821 -1.347729 1.597840 -0.000007 -0.000027 -0.000024 - 7 li -5.820666 -3.068025 3.125379 0.000054 -0.000014 0.000005 - 8 h 2.318611 8.600375 2.346913 -0.000128 0.000024 -0.000129 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.54 | - ---------------------------------------- - | WALL | 0.01 | 4.58 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 69 -29.70899859 -2.2D-06 0.00013 0.00007 0.00839 0.01791 3767.6 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3691.1 - Time prior to 1st pass: 3691.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089988767 -4.53D+01 2.51D-05 4.31D-06 3694.9 - 1.68D-05 4.37D-06 - d= 0,ls=0.0,diis 2 -29.7090007163 -1.84D-06 1.84D-05 8.58D-08 3698.5 - 3.39D-06 7.34D-08 - d= 0,ls=0.0,diis 3 -29.7090003768 3.39D-07 3.26D-05 1.59D-07 3702.2 - 2.65D-06 6.57D-08 - d= 0,ls=0.0,diis 4 -29.7089999988 3.78D-07 1.98D-05 2.73D-07 3705.7 - 1.77D-06 9.04D-08 - d= 0,ls=0.0,diis 5 -29.7090008245 -8.26D-07 1.51D-06 1.03D-09 3709.4 - 4.29D-07 5.60D-10 - - - Total DFT energy = -29.709000824535 - One electron energy = -69.922809944898 - Coulomb energy = 30.485413944761 - Exchange-Corr. energy = -5.829983512313 - Nuclear repulsion energy = 15.558378687915 - - Numeric. integr. density = 14.999999727833 - - Total iterative time = 18.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.782144D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587467 7 Li s 119 0.434844 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781146D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587474 5 Li s 61 0.434979 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772159D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587487 6 Li s 90 0.434261 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751899D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588282 1 Li s 2 0.429700 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.420031D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246424 3 H s 148 0.246985 8 H s - 102 0.211682 6 Li s 42 0.194480 3 H s - 149 0.184168 8 H s 40 0.182228 3 H s - 147 0.181934 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918071D-01 - MO Center= -1.4D-01, -1.3D+00, -9.8D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.313734 2 H s 52 0.310779 4 H s - 94 0.234520 6 Li s 6 0.189119 1 Li s - 31 0.167981 2 H s 51 0.164296 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651651D-01 - MO Center= -1.1D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.332614 4 H s 32 0.324574 2 H s - 51 -0.187605 4 H s 31 0.184376 2 H s - 73 0.157974 5 Li s 131 -0.154099 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612744D-01 - MO Center= -1.5D+00, -2.1D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.285051 6 Li s 10 -0.258771 1 Li s - 65 -0.230465 5 Li s 123 -0.229549 7 Li s - 6 -0.227331 1 Li s 127 -0.218947 7 Li s - 69 -0.213766 5 Li s 98 0.160657 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471362D-01 - MO Center= -1.5D+00, -1.9D+00, -1.2D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.328192 7 Li s 65 0.307061 5 Li s - 131 -0.301697 7 Li s 73 0.290918 5 Li s - 127 -0.233534 7 Li s 69 0.205000 5 Li s - 124 0.174954 7 Li px 68 -0.166423 5 Li pz - 33 0.161173 2 H s 11 0.150335 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.321704D-01 - MO Center= 2.3D-01, -1.2D+00, 1.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.200325 1 Li s 102 -0.544480 6 Li s - 98 -0.518803 6 Li s 73 -0.424697 5 Li s - 131 -0.415134 7 Li s 69 -0.391491 5 Li s - 10 0.379220 1 Li s 127 -0.375991 7 Li s - 6 0.265187 1 Li s 94 -0.243286 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208670D-01 - MO Center= -3.1D-01, -1.8D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.524041 6 Li s 102 0.297986 6 Li s - 33 -0.261732 2 H s 100 -0.259622 6 Li py - 53 -0.248841 4 H s 73 -0.211904 5 Li s - 131 -0.203394 7 Li s 8 -0.167291 1 Li py - 43 -0.158331 3 H s 129 -0.150041 7 Li py - - Vector 12 Occ=0.000000D+00 E=-1.169486D-01 - MO Center= 4.2D-01, -6.9D-01, 3.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.388440 6 Li s 73 -0.588221 5 Li s - 131 -0.481114 7 Li s 98 0.402425 6 Li s - 94 0.311047 6 Li s 10 0.261403 1 Li s - 33 -0.256777 2 H s 53 -0.223630 4 H s - 101 0.218171 6 Li pz 99 0.196306 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139171D-01 - MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.629812 7 Li s 73 1.620167 5 Li s - 17 0.704702 1 Li pz 15 -0.697000 1 Li px - 53 -0.412578 4 H s 33 0.379867 2 H s - 130 -0.338397 7 Li pz 70 0.330681 5 Li px - 99 0.326016 6 Li px 101 -0.314822 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.834171D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.396675 7 Li py 71 0.392369 5 Li py - 131 -0.315551 7 Li s 73 0.303881 5 Li s - 67 0.195921 5 Li py 125 -0.196133 7 Li py - 133 -0.192136 7 Li py 75 0.185797 5 Li py - 17 0.150249 1 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.571803D-02 - MO Center= 2.1D-01, -3.3D-01, 2.7D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.057436 2 H s 53 1.020147 4 H s - 14 -0.908195 1 Li s 10 0.764819 1 Li s - 43 -0.701248 3 H s 98 -0.638397 6 Li s - 150 0.629909 8 H s 100 0.599324 6 Li py - 99 0.523056 6 Li px 101 0.519673 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.362633D-02 - MO Center= 6.7D-01, -7.7D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.717005 1 Li s 98 1.256376 6 Li s - 73 -1.023779 5 Li s 131 -0.969532 7 Li s - 100 -0.915186 6 Li py 102 -0.885255 6 Li s - 104 -0.649472 6 Li py 16 0.572258 1 Li py - 10 -0.508940 1 Li s 12 0.459281 1 Li py - - Vector 17 Occ=0.000000D+00 E=-7.877200D-02 - MO Center= 8.0D-01, -7.4D-01, 6.3D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.401175 7 Li s 73 2.343845 5 Li s - 53 1.741534 4 H s 33 -1.717736 2 H s - 17 1.078444 1 Li pz 15 -0.948904 1 Li px - 105 0.754989 6 Li pz 99 -0.727035 6 Li px - 101 0.725160 6 Li pz 103 -0.713741 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.835197D-02 - MO Center= -5.7D-01, -6.7D-01, -4.0D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.006030 1 Li s 102 -2.456746 6 Li s - 73 -2.096967 5 Li s 131 -1.610584 7 Li s - 15 1.200906 1 Li px 10 -0.984861 1 Li s - 17 0.989746 1 Li pz 43 0.686475 3 H s - 150 -0.646450 8 H s 127 -0.572172 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.188608D-02 - MO Center= 4.1D-02, -3.1D-01, 4.8D-02, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.597535 6 Li s 73 -1.717041 5 Li s - 131 -1.708999 7 Li s 98 -1.271223 6 Li s - 132 -0.511739 7 Li px 76 -0.508900 5 Li pz - 33 0.472070 2 H s 53 0.455263 4 H s - 103 -0.405302 6 Li px 105 -0.395789 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.089142D-02 - MO Center= -1.4D+00, -1.3D+00, -9.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.909975 6 Li s 131 -2.075452 7 Li s - 73 -1.625639 5 Li s 98 1.151527 6 Li s - 10 -1.133607 1 Li s 150 -0.958686 8 H s - 127 0.945210 7 Li s 43 0.877818 3 H s - 69 0.848271 5 Li s 103 -0.819808 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.918224D-02 - MO Center= 1.5D-01, -1.5D+00, 1.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.983738 1 Li s 73 -2.447592 5 Li s - 131 -2.299167 7 Li s 98 -1.001116 6 Li s - 15 0.917682 1 Li px 17 0.838886 1 Li pz - 12 0.594954 1 Li py 133 -0.569362 7 Li py - 16 0.565849 1 Li py 75 -0.562674 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670878D-02 - MO Center= -2.1D+00, -2.1D+00, -2.4D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.604855 5 Li s 131 -6.465255 7 Li s - 17 2.005821 1 Li pz 15 -1.988593 1 Li px - 74 -1.020920 5 Li px 134 1.014605 7 Li pz - 69 -0.980747 5 Li s 127 0.936842 7 Li s - 76 0.509141 5 Li pz 105 0.473724 6 Li pz - - Vector 23 Occ=0.000000D+00 E=-6.401065D-02 - MO Center= -1.3D+00, -2.3D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.187773 1 Li py 14 -1.211359 1 Li s - 98 -1.180605 6 Li s 102 1.034012 6 Li s - 75 -0.907389 5 Li py 133 -0.887803 7 Li py - 17 -0.799200 1 Li pz 53 0.791802 4 H s - 33 0.787141 2 H s 15 -0.780643 1 Li px - - Vector 24 Occ=0.000000D+00 E=-6.178185D-02 - MO Center= -7.4D-01, -1.4D+00, -2.7D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.751571 5 Li s 131 -5.421185 7 Li s - 15 -1.709875 1 Li px 105 1.535320 6 Li pz - 17 1.513328 1 Li pz 103 -1.516980 6 Li px - 76 1.260310 5 Li pz 132 -1.114714 7 Li px - 13 -1.086518 1 Li pz 11 1.008789 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.073638D-02 - MO Center= -1.9D+00, -2.0D+00, -2.5D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.338936 1 Li s 10 2.015087 1 Li s - 17 1.257807 1 Li pz 131 -1.155702 7 Li s - 15 1.095478 1 Li px 102 -1.017254 6 Li s - 69 -0.930695 5 Li s 132 -0.888240 7 Li px - 127 -0.825505 7 Li s 98 0.783317 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536003D-02 - MO Center= -7.0D-01, -1.9D+00, -6.6D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 -1.019003 7 Li py 75 0.980564 5 Li py - 131 -0.871962 7 Li s 73 0.864838 5 Li s - 15 -0.640196 1 Li px 17 0.638174 1 Li pz - 74 -0.570339 5 Li px 134 0.570007 7 Li pz - 71 -0.276165 5 Li py 129 0.274705 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194217D-02 - MO Center= 2.1D-01, -1.0D+00, 1.2D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.494296 7 Li s 73 13.222674 5 Li s - 105 3.693117 6 Li pz 103 -3.643183 6 Li px - 76 3.604407 5 Li pz 132 -3.597059 7 Li px - 69 2.445085 5 Li s 127 -2.409842 7 Li s - 134 1.837014 7 Li pz 13 1.724093 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.081288D-02 - MO Center= 1.7D+00, 2.3D-01, 1.7D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -3.123056 6 Li s 73 2.937570 5 Li s - 131 2.674527 7 Li s 14 -2.261719 1 Li s - 150 -1.561779 8 H s 104 -1.338123 6 Li py - 105 1.304063 6 Li pz 103 1.259770 6 Li px - 43 1.217506 3 H s 100 1.196986 6 Li py - - Vector 29 Occ=0.000000D+00 E=-4.743716D-02 - MO Center= -1.7D+00, 5.7D-01, -1.6D+00, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.686014 1 Li s 102 -30.970731 6 Li s - 15 5.265099 1 Li px 17 5.102364 1 Li pz - 103 4.723690 6 Li px 105 4.591831 6 Li pz - 16 4.072486 1 Li py 73 -3.045929 5 Li s - 131 -2.541055 7 Li s 43 -2.403745 3 H s - - Vector 30 Occ=0.000000D+00 E=-4.304401D-02 - MO Center= -1.3D+00, -1.8D+00, -1.3D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.955629 1 Li s 102 -13.863590 6 Li s - 131 -12.850895 7 Li s 73 -12.330490 5 Li s - 134 3.861594 7 Li pz 74 3.733706 5 Li px - 10 2.676638 1 Li s 103 2.240086 6 Li px - 105 2.153085 6 Li pz 17 1.767507 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.055419D-02 - MO Center= 6.8D-01, -7.0D-01, 6.8D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.509466 1 Li s 102 -27.764477 6 Li s - 98 -5.891174 6 Li s 15 5.392537 1 Li px - 17 5.181249 1 Li pz 103 4.343241 6 Li px - 105 4.338954 6 Li pz 104 3.630692 6 Li py - 10 3.329124 1 Li s 73 -2.863737 5 Li s - - Vector 32 Occ=0.000000D+00 E=-3.982038D-02 - MO Center= 1.8D-01, -1.3D+00, 3.3D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.355500 6 Li s 131 -14.507754 7 Li s - 73 -13.517207 5 Li s 14 10.227327 1 Li s - 132 -4.106835 7 Li px 76 -3.953649 5 Li pz - 98 1.872073 6 Li s 103 -1.707257 6 Li px - 105 -1.552110 6 Li pz 10 1.435055 1 Li s - - Vector 33 Occ=0.000000D+00 E=-3.579692D-02 - MO Center= -6.9D-01, -1.8D+00, -7.8D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.053169 1 Li s 102 -4.172792 6 Li s - 16 -3.382977 1 Li py 131 -3.142019 7 Li s - 17 2.463115 1 Li pz 133 2.457400 7 Li py - 75 2.442665 5 Li py 15 1.361644 1 Li px - 132 -1.146339 7 Li px 12 1.052879 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.502769D-02 - MO Center= -4.9D-01, -1.6D+00, -5.3D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 74.087772 5 Li s 131 -72.302594 7 Li s - 17 33.487568 1 Li pz 15 -33.087698 1 Li px - 74 -11.362069 5 Li px 134 11.299481 7 Li pz - 76 8.331422 5 Li pz 132 -7.903754 7 Li px - 103 -3.972012 6 Li px 105 3.940835 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.435035D-02 - MO Center= -1.7D-01, -1.5D+00, -3.4D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.187888 5 Li s 131 -36.625992 7 Li s - 17 16.535081 1 Li pz 15 -16.298769 1 Li px - 74 -6.558417 5 Li px 134 6.428151 7 Li pz - 76 5.531313 5 Li pz 132 -5.174615 7 Li px - 33 -2.338072 2 H s 13 2.226113 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.214692D-02 - MO Center= -9.6D-01, -1.7D+00, -7.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.154417 1 Li s 131 -29.504643 7 Li s - 73 -28.274301 5 Li s 102 21.222637 6 Li s - 134 6.644608 7 Li pz 74 6.266344 5 Li px - 76 -6.085446 5 Li pz 132 -6.084366 7 Li px - 103 -3.310365 6 Li px 105 -3.320611 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.957665D-02 - MO Center= -3.0D-01, -1.4D+00, -3.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 62.915339 5 Li s 131 -61.393999 7 Li s - 17 34.832440 1 Li pz 15 -33.831698 1 Li px - 74 -13.576777 5 Li px 134 13.479560 7 Li pz - 76 4.360834 5 Li pz 103 4.274070 6 Li px - 132 -4.058730 7 Li px 105 -3.788386 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.824877D-02 - MO Center= 2.1D+00, -2.7D-01, 2.1D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.341312 6 Li s 14 -14.779030 1 Li s - 131 -6.703482 7 Li s 98 -6.544774 6 Li s - 53 5.587516 4 H s 33 5.557563 2 H s - 105 -4.935050 6 Li pz 103 -4.607985 6 Li px - 15 -3.457320 1 Li px 104 -3.140221 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.673792D-02 - MO Center= -8.3D-02, -1.6D+00, -6.6D-02, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.593714 1 Li s 73 -11.302770 5 Li s - 102 -10.682962 6 Li s 131 -7.803963 7 Li s - 10 -7.241793 1 Li s 15 4.282114 1 Li px - 98 2.637840 6 Li s 74 2.543123 5 Li px - 76 -2.339738 5 Li pz 17 2.297402 1 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.623639D-02 - MO Center= -6.2D-01, -1.6D+00, -8.5D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.288906 5 Li s 127 -7.096818 7 Li s - 13 4.758037 1 Li pz 11 -4.732168 1 Li px - 70 -3.070838 5 Li px 130 3.044812 7 Li pz - 72 2.659144 5 Li pz 17 2.628328 1 Li pz - 128 -2.561689 7 Li px 15 -2.521612 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.958871D-03 - MO Center= 2.0D-03, -6.5D-01, -4.6D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.825189 1 Li s 73 -10.829611 5 Li s - 131 -9.617593 7 Li s 102 9.188736 6 Li s - 98 4.536668 6 Li s 10 -3.369069 1 Li s - 76 -2.551352 5 Li pz 53 -2.424218 4 H s - 33 -2.406826 2 H s 132 -2.409721 7 Li px - - Vector 42 Occ=0.000000D+00 E= 3.752115D-03 - MO Center= -1.2D-01, -1.0D+00, -5.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.706461 6 Li s 14 -1.844402 1 Li s - 100 -0.978612 6 Li py 98 0.905185 6 Li s - 131 -0.861955 7 Li s 96 0.767821 6 Li py - 103 -0.756933 6 Li px 73 -0.752468 5 Li s - 105 -0.747833 6 Li pz 12 -0.732747 1 Li py - - Vector 43 Occ=0.000000D+00 E= 8.969723D-03 - MO Center= -7.6D-01, -1.4D+00, -7.0D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.014522 6 Li s 14 -8.442840 1 Li s - 98 -7.673528 6 Li s 33 3.081460 2 H s - 53 3.032124 4 H s 73 -2.662883 5 Li s - 103 -2.250266 6 Li px 131 -2.238230 7 Li s - 105 -2.226549 6 Li pz 72 1.722492 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.403376D-02 - MO Center= 2.1D-01, 5.4D-01, 2.4D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.046777 1 Li s 102 -31.148714 6 Li s - 17 5.519450 1 Li pz 103 5.545774 6 Li px - 105 5.180579 6 Li pz 15 4.060742 1 Li px - 131 -2.779766 7 Li s 16 2.586715 1 Li py - 69 2.371597 5 Li s 127 2.314467 7 Li s - - Vector 45 Occ=0.000000D+00 E= 1.509768D-02 - MO Center= -8.7D-01, -1.7D+00, -8.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 23.054327 7 Li s 73 -18.283552 5 Li s - 17 -14.529541 1 Li pz 15 13.950292 1 Li px - 134 -5.078165 7 Li pz 74 4.457034 5 Li px - 105 3.711892 6 Li pz 13 2.969937 1 Li pz - 102 -2.848045 6 Li s 103 -2.814333 6 Li px - - Vector 46 Occ=0.000000D+00 E= 1.588296D-02 - MO Center= -1.5D-01, 4.1D-02, 1.4D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.950644 1 Li s 73 -18.274734 5 Li s - 131 -10.878543 7 Li s 102 9.366929 6 Li s - 10 -5.742646 1 Li s 98 5.145346 6 Li s - 15 4.289606 1 Li px 76 -3.327409 5 Li pz - 132 -3.134798 7 Li px 74 2.670314 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.622087D-02 - MO Center= -6.6D-01, -1.7D+00, -7.9D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.145686 1 Li s 131 -2.032124 7 Li s - 71 1.411563 5 Li py 129 -1.368707 7 Li py - 67 -0.952188 5 Li py 75 -0.936812 5 Li py - 125 0.881419 7 Li py 73 -0.870262 5 Li s - 102 0.867828 6 Li s 133 0.781545 7 Li py - - Vector 48 Occ=0.000000D+00 E= 2.586558D-02 - MO Center= -4.4D-01, -1.3D+00, -4.9D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 31.914039 6 Li s 14 -15.637943 1 Li s - 131 -8.610932 7 Li s 73 -8.252311 5 Li s - 98 -7.409350 6 Li s 10 6.740284 1 Li s - 103 -4.609657 6 Li px 105 -4.499020 6 Li pz - 15 -3.441843 1 Li px 17 -3.215766 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.781708D-02 - MO Center= -1.1D-01, -1.4D+00, -8.4D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.626813 6 Li s 131 -10.558154 7 Li s - 15 -3.749256 1 Li px 14 -2.773992 1 Li s - 105 -2.427101 6 Li pz 17 2.087816 1 Li pz - 134 1.846779 7 Li pz 99 -1.805473 6 Li px - 104 -1.769263 6 Li py 132 -1.665346 7 Li px - - Vector 50 Occ=0.000000D+00 E= 2.807556D-02 - MO Center= -4.3D-01, -1.5D+00, -5.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.656496 5 Li s 131 -9.643595 7 Li s - 17 6.744490 1 Li pz 15 -6.028341 1 Li px - 102 -5.226457 6 Li s 74 -3.209104 5 Li px - 134 2.974350 7 Li pz 127 2.313858 7 Li s - 11 2.245460 1 Li px 101 2.220427 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.825638D-02 - MO Center= -5.8D-01, -1.6D+00, -6.9D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.329053 5 Li s 131 -37.287928 7 Li s - 17 15.754256 1 Li pz 15 -15.567299 1 Li px - 69 -9.879898 5 Li s 127 9.705247 7 Li s - 74 -6.066815 5 Li px 134 6.038143 7 Li pz - 76 5.195735 5 Li pz 11 5.111163 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.322283D-02 - MO Center= -1.4D+00, -2.6D+00, -1.4D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.278837 1 Li s 73 -16.252608 5 Li s - 131 -16.086181 7 Li s 10 -5.583240 1 Li s - 98 -3.889139 6 Li s 127 3.727737 7 Li s - 134 3.703069 7 Li pz 74 3.677655 5 Li px - 69 3.624015 5 Li s 76 -2.800799 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.413842D-02 - MO Center= -1.2D+00, -1.4D+00, -1.2D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.876994 1 Li s 73 -5.197415 5 Li s - 131 -4.666733 7 Li s 12 -2.310521 1 Li py - 16 2.155533 1 Li py 102 2.019841 6 Li s - 98 -1.480357 6 Li s 10 -1.436917 1 Li s - 74 1.413169 5 Li px 134 1.326704 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.491442D-02 - MO Center= -1.9D-01, -1.8D+00, -2.7D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.398130 5 Li s 131 -17.115634 7 Li s - 53 -9.749819 4 H s 33 9.366406 2 H s - 17 9.134124 1 Li pz 15 -8.976517 1 Li px - 74 -2.679012 5 Li px 134 2.679064 7 Li pz - 69 2.090544 5 Li s 127 -1.917832 7 Li s - - Vector 55 Occ=0.000000D+00 E= 5.826757D-02 - MO Center= -4.0D-01, -1.1D+00, -2.7D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.674545 5 Li s 131 -3.572159 7 Li s - 33 2.971176 2 H s 17 2.339102 1 Li pz - 15 -2.312767 1 Li px 14 -0.944588 1 Li s - 98 -0.907022 6 Li s 11 0.895727 1 Li px - 13 -0.853704 1 Li pz 74 -0.755788 5 Li px - - Vector 56 Occ=0.000000D+00 E= 6.432713D-02 - MO Center= 8.4D-02, -9.0D-01, 2.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.851680 2 H s 53 9.616959 4 H s - 98 -9.616507 6 Li s 14 -7.401899 1 Li s - 10 7.181809 1 Li s 127 -5.372708 7 Li s - 131 5.251628 7 Li s 69 -4.425783 5 Li s - 73 4.361045 5 Li s 101 2.647516 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.407149D-02 - MO Center= -2.8D-01, 8.5D-01, -9.8D-03, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.389740 1 Li s 53 -4.134397 4 H s - 33 -3.871450 2 H s 13 2.649514 1 Li pz - 131 2.543784 7 Li s 14 -2.522294 1 Li s - 150 2.487322 8 H s 43 -2.449870 3 H s - 69 2.371617 5 Li s 42 1.677317 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.517946D-02 - MO Center= -5.7D-01, -1.5D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.227596 5 Li s 73 -7.043992 5 Li s - 127 -6.579065 7 Li s 131 6.046835 7 Li s - 11 -5.118264 1 Li px 13 4.600809 1 Li pz - 15 2.866260 1 Li px 70 -2.769173 5 Li px - 17 -2.577663 1 Li pz 130 2.484065 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.850089D-02 - MO Center= 1.3D-01, 5.1D-01, 1.1D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.860601 6 Li s 53 7.898986 4 H s - 33 7.766130 2 H s 73 -3.665949 5 Li s - 10 -3.464547 1 Li s 131 -3.110964 7 Li s - 98 -3.048848 6 Li s 127 -2.797996 7 Li s - 43 -2.548036 3 H s 14 -2.130019 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.055028D-02 - MO Center= -2.8D-01, -1.4D+00, -2.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.091728 2 H s 53 -10.725169 4 H s - 69 9.213050 5 Li s 127 -9.156705 7 Li s - 13 4.507110 1 Li pz 11 -4.433117 1 Li px - 95 2.424380 6 Li px 97 -2.424125 6 Li pz - 72 2.172068 5 Li pz 130 2.179581 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.916176D-02 - MO Center= -8.1D-01, -1.4D+00, -3.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.233195 6 Li s 33 1.057001 2 H s - 69 1.000197 5 Li s 127 -0.972171 7 Li s - 53 -0.856776 4 H s 145 -0.675004 7 Li dyz - 73 -0.666822 5 Li s 150 -0.634532 8 H s - 11 -0.618508 1 Li px 84 0.612469 5 Li dxy - - Vector 62 Occ=0.000000D+00 E= 9.999270D-02 - MO Center= 1.4D-01, -4.8D-01, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.528870 6 Li s 150 -1.852307 8 H s - 43 1.436470 3 H s 73 -1.443585 5 Li s - 131 -1.386536 7 Li s 10 -1.184071 1 Li s - 149 1.051881 8 H s 98 0.929542 6 Li s - 42 -0.829972 3 H s 12 -0.664868 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.251111D-01 - MO Center= -3.9D-02, -1.2D+00, -8.9D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.766419 4 H s 33 5.737083 2 H s - 10 -2.575312 1 Li s 94 -2.414728 6 Li s - 102 -2.285442 6 Li s 98 -1.956173 6 Li s - 95 1.617502 6 Li px 97 1.620636 6 Li pz - 68 -1.583965 5 Li pz 124 -1.544847 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290097D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.522913 2 H s 53 -6.469764 4 H s - 97 -1.466927 6 Li pz 95 1.433804 6 Li px - 13 -1.393003 1 Li pz 11 1.321029 1 Li px - 123 -1.272909 7 Li s 65 1.249525 5 Li s - 68 1.209113 5 Li pz 124 -1.201760 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.422305D-01 - MO Center= -7.2D-01, -1.6D+00, -6.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.712904 1 Li s 53 3.052552 4 H s - 33 2.776922 2 H s 10 -2.024210 1 Li s - 102 -1.591275 6 Li s 131 -1.025462 7 Li s - 98 -0.935520 6 Li s 73 -0.894826 5 Li s - 13 -0.708638 1 Li pz 84 -0.707672 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.527512D-01 - MO Center= -6.4D-01, -1.6D+00, -7.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.516323 6 Li s 73 -1.255763 5 Li s - 131 -1.234465 7 Li s 14 -0.893604 1 Li s - 84 -0.840939 5 Li dxy 145 -0.819698 7 Li dyz - 103 -0.548371 6 Li px 105 -0.538164 6 Li pz - 98 0.477835 6 Li s 86 -0.390263 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774362D-01 - MO Center= -4.0D-01, -1.4D+00, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.897798 6 Li s 14 -1.034102 1 Li s - 87 -0.939814 5 Li dyz 142 -0.923323 7 Li dxy - 73 -0.886788 5 Li s 131 -0.846740 7 Li s - 145 0.734522 7 Li dyz 84 0.720525 5 Li dxy - 113 -0.443285 6 Li dxy 100 0.435961 6 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870991D-01 - MO Center= 2.1D-01, -1.1D+00, 1.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.037156 6 Li dyz 113 1.009389 6 Li dxy - 87 -0.659166 5 Li dyz 142 0.657298 7 Li dxy - 85 0.311358 5 Li dxz 86 -0.309380 5 Li dyy - 117 0.302325 6 Li dzz 144 0.303686 7 Li dyy - 143 -0.294472 7 Li dxz 112 -0.292900 6 Li dxx - - Vector 69 Occ=0.000000D+00 E= 2.003954D-01 - MO Center= -2.7D-01, -1.3D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.276031 7 Li s 69 2.198183 5 Li s - 53 -1.800672 4 H s 33 -1.777593 2 H s - 94 1.528889 6 Li s 14 -1.132308 1 Li s - 143 -1.093056 7 Li dxz 85 -1.031949 5 Li dxz - 10 -0.985054 1 Li s 95 -0.935498 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.137978D-01 - MO Center= -2.8D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.573356 2 H s 53 12.217963 4 H s - 98 -10.970923 6 Li s 14 -4.992339 1 Li s - 94 -3.859313 6 Li s 102 3.068151 6 Li s - 6 -2.985128 1 Li s 123 -2.605526 7 Li s - 65 -2.511891 5 Li s 69 -2.477491 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237210D-01 - MO Center= 3.6D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.240737 1 Li s 98 -4.512838 6 Li s - 131 -2.824855 7 Li s 73 -2.053440 5 Li s - 33 1.735615 2 H s 32 1.626440 2 H s - 69 1.434419 5 Li s 53 1.367014 4 H s - 52 1.273998 4 H s 127 1.168803 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.311259D-01 - MO Center= -5.6D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.576842 5 Li s 131 -8.952516 7 Li s - 15 -5.641085 1 Li px 17 5.622464 1 Li pz - 74 -1.854353 5 Li px 134 1.783007 7 Li pz - 127 -1.491679 7 Li s 69 1.415337 5 Li s - 52 -1.387333 4 H s 32 1.127468 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.415719D-01 - MO Center= -5.9D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.215499 4 H s 33 5.141523 2 H s - 69 2.385469 5 Li s 127 -2.376852 7 Li s - 32 1.527046 2 H s 52 -1.419577 4 H s - 97 -1.188512 6 Li pz 95 1.125278 6 Li px - 72 1.105961 5 Li pz 128 -1.104661 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.657610D-01 - MO Center= -1.3D-01, -1.4D+00, -1.8D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.350035 6 Li s 14 -1.388439 1 Li s - 113 -1.110118 6 Li dxy 116 -1.061207 6 Li dyz - 25 -1.008533 1 Li dxy 28 -0.938491 1 Li dyz - 27 -0.846637 1 Li dyy 26 0.800803 1 Li dxz - 53 -0.795834 4 H s 115 -0.720180 6 Li dyy - - Vector 75 Occ=0.000000D+00 E= 2.751235D-01 - MO Center= -8.3D-01, -1.9D+00, -8.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.440637 4 H s 33 4.417995 2 H s - 52 -2.844039 4 H s 32 2.728330 2 H s - 97 -1.689073 6 Li pz 95 1.479683 6 Li px - 68 1.291732 5 Li pz 9 -1.264080 1 Li pz - 124 -1.231928 7 Li px 29 -1.112584 1 Li dzz - - Vector 76 Occ=0.000000D+00 E= 2.800554D-01 - MO Center= -7.9D-01, -1.5D+00, -7.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.177419 2 H s 53 -7.161620 4 H s - 32 4.496389 2 H s 52 -4.416175 4 H s - 97 -2.680695 6 Li pz 95 2.392077 6 Li px - 131 -2.363759 7 Li s 73 2.156070 5 Li s - 124 -2.120735 7 Li px 9 -2.091827 1 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.883624D-01 - MO Center= -3.7D-01, -1.4D+00, -3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.956431 4 H s 33 5.904703 2 H s - 32 4.932408 2 H s 52 4.884850 4 H s - 10 -4.582494 1 Li s 94 -4.525684 6 Li s - 123 -3.062673 7 Li s 65 -2.900160 5 Li s - 124 -2.845627 7 Li px 68 -2.778440 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.990530D-01 - MO Center= -7.6D-02, -1.2D+00, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.170222 1 Li s 102 -11.883696 6 Li s - 10 -4.928411 1 Li s 6 -4.607536 1 Li s - 94 4.439151 6 Li s 7 -4.032483 1 Li px - 95 -3.869206 6 Li px 9 -3.668424 1 Li pz - 97 -3.664275 6 Li pz 73 -3.252076 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.158348D-01 - MO Center= -5.3D-01, -1.5D+00, -5.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.247774 4 H s 33 10.070962 2 H s - 69 6.627251 5 Li s 127 -6.604704 7 Li s - 52 -5.337727 4 H s 32 5.173244 2 H s - 123 -4.208955 7 Li s 65 4.173425 5 Li s - 68 3.754027 5 Li pz 97 -3.716663 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426097D-01 - MO Center= -2.6D-01, -2.2D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.593909 1 Li s 73 -5.211513 5 Li s - 131 -5.054874 7 Li s 65 3.487731 5 Li s - 123 3.360575 7 Li s 53 -3.099560 4 H s - 33 -2.972025 2 H s 69 2.979030 5 Li s - 127 2.867658 7 Li s 10 -2.757243 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.580965D-01 - MO Center= -1.9D-01, 1.8D-01, -1.8D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.914146 6 Li s 73 -4.895478 5 Li s - 131 -4.404994 7 Li s 33 -2.579822 2 H s - 53 -2.457876 4 H s 10 -2.127309 1 Li s - 14 1.919381 1 Li s 6 -1.804768 1 Li s - 94 -1.774562 6 Li s 69 1.747248 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.650648D-01 - MO Center= -9.9D-02, 1.1D+00, -1.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.257108 6 Li s 131 -4.812083 7 Li s - 73 -4.648021 5 Li s 33 3.970845 2 H s - 53 3.878969 4 H s 14 -3.310416 1 Li s - 98 -2.533219 6 Li s 103 -2.162130 6 Li px - 105 -2.133214 6 Li pz 149 1.228911 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.747029D-01 - MO Center= -3.7D-01, -1.4D+00, -3.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.264929 1 Li s 131 -3.350363 7 Li s - 73 -3.227514 5 Li s 94 -2.893624 6 Li s - 98 -1.848518 6 Li s 10 1.529858 1 Li s - 102 1.380059 6 Li s 115 1.334833 6 Li dyy - 66 -1.211878 5 Li px 126 -1.196046 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818176D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.355092 5 Li s 131 -12.299991 7 Li s - 33 5.624367 2 H s 53 -5.581841 4 H s - 17 5.314842 1 Li pz 15 -5.264973 1 Li px - 123 2.421730 7 Li s 65 -2.356869 5 Li s - 32 2.221761 2 H s 52 -2.180717 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.881061D-01 - MO Center= 2.0D-01, -9.7D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.166387 6 Li s 96 -1.040601 6 Li py - 92 0.900025 6 Li py 131 -0.691389 7 Li s - 100 0.648398 6 Li py 125 -0.600133 7 Li py - 67 -0.543744 5 Li py 121 0.531490 7 Li py - 63 0.502818 5 Li py 95 0.463607 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.902470D-01 - MO Center= -7.2D-01, -1.4D+00, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.965002 6 Li s 14 -2.525809 1 Li s - 53 -1.347127 4 H s 94 -1.307317 6 Li s - 126 1.100104 7 Li pz 66 1.008550 5 Li px - 33 -1.002322 2 H s 17 -0.884910 1 Li pz - 115 0.719257 6 Li dyy 10 0.683099 1 Li s - - Vector 87 Occ=0.000000D+00 E= 3.936357D-01 - MO Center= 2.4D-01, -1.1D+00, -9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.555099 2 H s 53 -2.177787 4 H s - 73 1.209423 5 Li s 131 -1.115600 7 Li s - 13 -0.966591 1 Li pz 11 0.837113 1 Li px - 51 -0.728090 4 H s 31 0.710397 2 H s - 88 0.709959 5 Li dzz 101 -0.711380 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.094487D-01 - MO Center= -2.0D+00, -1.3D+00, 1.3D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.180023 7 Li py 53 1.015042 4 H s - 121 -0.990571 7 Li py 129 -0.843287 7 Li py - 33 0.831627 2 H s 97 0.807129 6 Li pz - 95 0.704382 6 Li px 92 0.618080 6 Li py - 124 -0.616821 7 Li px 25 0.597663 1 Li dxy - - Vector 89 Occ=0.000000D+00 E= 4.099559D-01 - MO Center= 1.2D+00, -1.4D+00, -2.2D+00, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.235552 5 Li py 33 1.025631 2 H s - 63 -1.020289 5 Li py 71 -0.847710 5 Li py - 95 0.794951 6 Li px 53 0.669150 4 H s - 28 0.634608 1 Li dyz 68 -0.555962 5 Li pz - 97 0.536123 6 Li pz 92 0.494395 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.140211D-01 - MO Center= 1.5D-01, -1.2D+00, 8.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.391475 2 H s 53 4.093527 4 H s - 26 3.081195 1 Li dxz 95 2.899744 6 Li px - 97 2.678253 6 Li pz 9 2.517646 1 Li pz - 112 -2.513662 6 Li dxx 7 2.447952 1 Li px - 117 -2.418062 6 Li dzz 102 -2.320809 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.323043D-01 - MO Center= -1.6D-01, -1.3D+00, -2.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 6.042172 4 H s 33 -5.202126 2 H s - 97 3.285854 6 Li pz 52 2.900763 4 H s - 95 -2.890784 6 Li px 32 -2.631632 2 H s - 69 -2.581952 5 Li s 131 -2.564790 7 Li s - 73 2.496737 5 Li s 127 2.415557 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471531D-01 - MO Center= -5.1D-01, -8.1D-01, -5.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.984644 2 H s 53 6.378164 4 H s - 98 -4.215853 6 Li s 26 -4.022027 1 Li dxz - 124 -3.249395 7 Li px 68 -3.223256 5 Li pz - 88 -2.975569 5 Li dzz 141 -2.958565 7 Li dxx - 32 2.671791 2 H s 83 -2.612321 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530296D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.718682 1 Li py 33 -1.539160 2 H s - 53 -1.367004 4 H s 4 -1.203528 1 Li py - 12 -1.151179 1 Li py 98 0.979423 6 Li s - 124 0.778980 7 Li px 68 0.763577 5 Li pz - 16 0.732498 1 Li py 26 0.674477 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595005D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.490417 5 Li s 131 -1.490011 7 Li s - 7 0.833376 1 Li px 9 -0.809888 1 Li pz - 52 -0.735968 4 H s 32 0.579525 2 H s - 126 -0.410083 7 Li pz 53 -0.405352 4 H s - 49 0.402905 3 H pz 156 0.400371 8 H pz - - Vector 95 Occ=0.000000D+00 E= 4.734335D-01 - MO Center= -9.4D-01, -1.6D+00, -8.5D-01, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.079711 5 Li s 131 -6.941499 7 Li s - 52 5.350807 4 H s 32 -5.222227 2 H s - 53 5.147286 4 H s 69 -5.100139 5 Li s - 127 4.896228 7 Li s 33 -4.711084 2 H s - 9 4.279710 1 Li pz 7 -3.891004 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.910556D-01 - MO Center= -2.2D-01, -9.9D-02, -2.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.305463 1 Li dxx 29 3.172162 1 Li dzz - 7 2.646249 1 Li px 95 2.650443 6 Li px - 102 2.223883 6 Li s 97 2.173636 6 Li pz - 33 2.089944 2 H s 9 2.018905 1 Li pz - 112 -1.939896 6 Li dxx 6 -1.929360 1 Li s - - Vector 97 Occ=0.000000D+00 E= 5.107622D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.657439 6 Li s 53 -5.344220 4 H s - 33 -5.250107 2 H s 94 2.443810 6 Li s - 99 -1.792729 6 Li px 101 -1.756366 6 Li pz - 68 1.728593 5 Li pz 124 1.718553 7 Li px - 141 1.626725 7 Li dxx 88 1.614874 5 Li dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781857D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586972 7 Li s 119 0.436839 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780852D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586971 5 Li s 61 0.436805 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771871D+00 - MO Center= 8.7D-01, -7.1D-01, 8.5D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587385 6 Li s 90 0.434272 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751614D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432851 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.420013D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246496 3 H s 148 0.247064 8 H s - 102 0.206267 6 Li s 42 0.194322 3 H s - 149 0.183703 8 H s 40 0.182183 3 H s - 147 0.181888 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898926D-01 - MO Center= -1.1D-01, -1.3D+00, -6.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.352256 2 H s 52 0.343455 4 H s - 31 0.167442 2 H s 6 0.162832 1 Li s - 51 0.163618 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.628853D-01 - MO Center= -6.1D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.374932 4 H s 32 0.367107 2 H s - 51 -0.187398 4 H s 31 0.183985 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580847D-01 - MO Center= -1.8D+00, -1.7D+00, -1.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.516611 7 Li s 123 0.474795 7 Li s - 69 0.395318 5 Li s 65 0.352847 5 Li s - 102 -0.320212 6 Li s 131 0.274029 7 Li s - 33 -0.244958 2 H s 124 -0.206362 7 Li px - 53 -0.173960 4 H s - - Vector 9 Occ=0.000000D+00 E=-1.549641D-01 - MO Center= -8.1D-02, -1.7D+00, -1.7D+00, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.563409 5 Li s 131 -0.497211 7 Li s - 65 0.470483 5 Li s 69 0.462375 5 Li s - 123 -0.353428 7 Li s 127 -0.333893 7 Li s - 53 -0.257057 4 H s 17 0.243315 1 Li pz - 68 -0.231857 5 Li pz 15 -0.229066 1 Li px - - Vector 10 Occ=0.000000D+00 E=-1.443906D-01 - MO Center= 1.5D+00, -5.0D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.653607 6 Li s 14 -0.556051 1 Li s - 102 0.346296 6 Li s 94 0.322238 6 Li s - 6 -0.197277 1 Li s 10 -0.193060 1 Li s - 101 0.168951 6 Li pz 99 0.164111 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.250070D-01 - MO Center= -2.7D-01, -1.8D+00, -1.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.510055 6 Li s 14 -0.441124 1 Li s - 98 -0.320356 6 Li s 100 0.318297 6 Li py - 33 0.219428 2 H s 53 0.214796 4 H s - 129 0.199829 7 Li py 10 -0.191794 1 Li s - 71 0.188764 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.224943D-01 - MO Center= -1.2D+00, -1.3D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.987360 1 Li s 10 0.937327 1 Li s - 73 -0.436030 5 Li s 131 -0.404331 7 Li s - 53 -0.224106 4 H s 33 -0.221831 2 H s - 130 -0.181942 7 Li pz 6 0.180871 1 Li s - 70 -0.177654 5 Li px 100 0.158535 6 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081291D-01 - MO Center= 9.9D-02, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.604840 2 H s 53 -0.582178 4 H s - 101 -0.459522 6 Li pz 99 0.453581 6 Li px - 73 -0.324510 5 Li s 131 0.324562 7 Li s - 70 0.306425 5 Li px 130 -0.307155 7 Li pz - 105 -0.196296 6 Li pz 103 0.191807 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036309D-01 - MO Center= -7.2D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.463258 7 Li py 71 0.456398 5 Li py - 131 -0.206939 7 Li s 73 0.186609 5 Li s - 67 0.180425 5 Li py 125 -0.180882 7 Li py - 70 -0.163852 5 Li px 130 0.162031 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.954243D-02 - MO Center= 1.4D-01, -6.3D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.295186 6 Li s 53 -1.477047 4 H s - 33 -1.462657 2 H s 14 -0.850229 1 Li s - 98 0.834850 6 Li s 100 -0.657592 6 Li py - 43 0.629461 3 H s 150 -0.575865 8 H s - 127 0.549527 7 Li s 69 0.527533 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.543607D-02 - MO Center= 5.0D-01, -8.8D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.632159 1 Li s 102 -1.126639 6 Li s - 98 1.016499 6 Li s 100 -0.962192 6 Li py - 73 -0.419412 5 Li s 12 0.390996 1 Li py - 131 -0.385336 7 Li s 104 -0.345894 6 Li py - 10 -0.335413 1 Li s 150 -0.317697 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.684289D-02 - MO Center= 3.9D-01, -8.8D-01, 4.1D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.580479 5 Li s 131 -2.242894 7 Li s - 33 1.477480 2 H s 53 -1.410280 4 H s - 15 -1.194613 1 Li px 17 1.123058 1 Li pz - 99 0.856635 6 Li px 101 -0.803274 6 Li pz - 74 -0.663088 5 Li px 134 0.635258 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.646585D-02 - MO Center= 1.1D-01, 1.1D-01, 1.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.819290 1 Li s 131 -2.719751 7 Li s - 73 -2.543714 5 Li s 43 1.058338 3 H s - 150 -1.034653 8 H s 17 0.788312 1 Li pz - 53 -0.695144 4 H s 15 0.691229 1 Li px - 98 0.681423 6 Li s 132 -0.602982 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.109402D-02 - MO Center= 9.5D-02, 4.2D-01, 4.5D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.067659 6 Li s 131 -1.606948 7 Li s - 73 -1.589846 5 Li s 14 0.794990 1 Li s - 12 -0.659906 1 Li py 98 -0.643508 6 Li s - 150 0.632443 8 H s 16 -0.499111 1 Li py - 76 -0.490824 5 Li pz 132 -0.492924 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.709189D-02 - MO Center= 9.4D-01, -3.4D-01, 9.1D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.253307 6 Li s 131 -0.997667 7 Li s - 73 -0.978231 5 Li s 12 0.922957 1 Li py - 98 -0.845546 6 Li s 150 0.753084 8 H s - 14 0.594814 1 Li s 43 -0.563649 3 H s - 16 0.523743 1 Li py 71 -0.466521 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.087846D-02 - MO Center= 7.3D-02, -1.4D+00, 1.0D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.063215 1 Li s 102 -3.253590 6 Li s - 53 -1.698502 4 H s 33 -1.685606 2 H s - 98 1.581690 6 Li s 43 -1.270814 3 H s - 150 1.032678 8 H s 105 0.746478 6 Li pz - 103 0.739170 6 Li px 15 0.707722 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.598407D-02 - MO Center= 1.5D-01, -8.4D-01, 5.4D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.767896 7 Li s 73 7.575751 5 Li s - 103 -1.768650 6 Li px 105 1.747155 6 Li pz - 132 -1.596072 7 Li px 76 1.584549 5 Li pz - 69 1.529819 5 Li s 127 -1.481292 7 Li s - 17 1.434862 1 Li pz 15 -1.395693 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430616D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.627199 5 Li s 14 -1.470364 1 Li s - 102 -1.387359 6 Li s 131 1.232976 7 Li s - 15 -0.629074 1 Li px 127 -0.541920 7 Li s - 65 -0.352274 5 Li s 33 0.338975 2 H s - 10 0.333374 1 Li s 123 -0.325651 7 Li s - - Vector 24 Occ=0.000000D+00 E=-4.964578D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.366596 7 Li s 73 9.314561 5 Li s - 15 -2.862020 1 Li px 17 2.753421 1 Li pz - 76 2.208964 5 Li pz 132 -2.186748 7 Li px - 127 -1.811713 7 Li s 69 1.730316 5 Li s - 134 1.618186 7 Li pz 103 -1.534745 6 Li px - - Vector 25 Occ=0.000000D+00 E=-4.907758D-02 - MO Center= -7.2D-01, -9.0D-01, -7.9D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.174266 1 Li s 102 -4.518862 6 Li s - 150 1.694153 8 H s 43 -1.602462 3 H s - 10 -1.292788 1 Li s 17 0.967743 1 Li pz - 104 0.826105 6 Li py 15 0.771211 1 Li px - 69 0.612181 5 Li s 105 0.613941 6 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.639748D-02 - MO Center= -2.3D-02, -5.9D-01, 2.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 19.238877 1 Li s 131 -9.242979 7 Li s - 102 -7.658940 6 Li s 10 3.365099 1 Li s - 17 3.036507 1 Li pz 73 -2.839216 5 Li s - 134 2.037856 7 Li pz 150 2.024046 8 H s - 43 -1.882645 3 H s 132 -1.589781 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.602717D-02 - MO Center= 7.7D-01, -1.3D+00, 9.6D-02, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 20.010806 5 Li s 131 -17.477516 7 Li s - 15 -6.702667 1 Li px 17 6.143967 1 Li pz - 14 -3.636033 1 Li s 74 -3.310139 5 Li px - 76 2.853253 5 Li pz 134 2.724239 7 Li pz - 103 -2.557798 6 Li px 105 2.363116 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.309663D-02 - MO Center= -9.1D-01, -1.2D+00, -6.8D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.347470 7 Li s 73 7.294962 5 Li s - 15 -2.900709 1 Li px 17 2.792073 1 Li pz - 134 1.682441 7 Li pz 74 -1.654377 5 Li px - 133 -0.949485 7 Li py 75 0.861154 5 Li py - 76 0.713635 5 Li pz 132 -0.703832 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.129427D-02 - MO Center= -4.4D-01, 2.9D-01, -5.6D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.466776 1 Li s 102 -28.516875 6 Li s - 103 5.105153 6 Li px 105 5.035947 6 Li pz - 10 4.358449 1 Li s 15 3.901813 1 Li px - 17 3.872025 1 Li pz 16 3.393487 1 Li py - 98 -2.791651 6 Li s 11 1.595202 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.686936D-02 - MO Center= 1.6D-01, -3.6D-01, 1.5D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.574102 1 Li s 73 -10.702487 5 Li s - 131 -10.410678 7 Li s 102 -5.366287 6 Li s - 10 3.614492 1 Li s 76 -2.091725 5 Li pz - 132 -2.027212 7 Li px 15 1.945051 1 Li px - 17 1.842355 1 Li pz 74 1.843548 5 Li px - - Vector 31 Occ=0.000000D+00 E=-3.463728D-02 - MO Center= -5.2D-01, -2.7D+00, -5.8D-01, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -27.561944 6 Li s 14 26.631196 1 Li s - 98 -5.855687 6 Li s 15 4.442564 1 Li px - 17 3.976611 1 Li pz 103 3.711951 6 Li px - 105 3.614384 6 Li pz 104 3.554877 6 Li py - 16 2.351212 1 Li py 10 2.227873 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.241010D-02 - MO Center= -9.8D-01, -1.8D+00, -9.7D-01, r^2= 9.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.271759 6 Li s 73 -13.222327 5 Li s - 131 -12.422233 7 Li s 14 6.839174 1 Li s - 76 -4.535359 5 Li pz 132 -4.450866 7 Li px - 103 -2.710069 6 Li px 105 -2.586976 6 Li pz - 104 -1.741465 6 Li py 98 -1.539668 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.826026D-02 - MO Center= -6.5D-01, -1.5D+00, -7.8D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.914330 1 Li s 102 -7.316921 6 Li s - 16 -3.582658 1 Li py 15 2.722810 1 Li px - 75 2.607273 5 Li py 133 2.520754 7 Li py - 73 -2.348591 5 Li s 17 2.103082 1 Li pz - 105 1.379204 6 Li pz 103 1.293774 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.748521D-02 - MO Center= 7.8D-01, -8.4D-01, 8.5D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.363346 7 Li s 73 7.766302 5 Li s - 17 6.870552 1 Li pz 15 -6.596526 1 Li px - 103 4.694021 6 Li px 105 -4.694890 6 Li pz - 134 4.239835 7 Li pz 74 -4.120191 5 Li px - 33 -1.674888 2 H s 53 1.525391 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.607467D-02 - MO Center= 9.3D-01, -6.2D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.455249 6 Li s 14 -9.815735 1 Li s - 73 -8.307912 5 Li s 98 -7.449578 6 Li s - 131 6.399773 7 Li s 33 4.652904 2 H s - 53 4.171323 4 H s 17 -4.127035 1 Li pz - 105 -3.710889 6 Li pz 10 3.398831 1 Li s - - Vector 36 Occ=0.000000D+00 E=-2.561671D-02 - MO Center= -1.3D+00, -2.3D+00, -2.1D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.499675 5 Li s 131 -51.295334 7 Li s - 15 -20.605421 1 Li px 17 20.587545 1 Li pz - 134 8.065405 7 Li pz 74 -7.971605 5 Li px - 76 7.942100 5 Li pz 132 -7.722467 7 Li px - 103 -3.857385 6 Li px 105 2.942326 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.387578D-02 - MO Center= -2.5D-02, -1.5D+00, 1.3D-01, r^2= 8.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.554537 1 Li s 131 -19.877281 7 Li s - 73 -18.415902 5 Li s 102 -5.182742 6 Li s - 134 5.016820 7 Li pz 74 4.664833 5 Li px - 10 -4.372611 1 Li s 132 -3.513613 7 Li px - 76 -3.462769 5 Li pz 17 2.771035 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.206342D-02 - MO Center= -1.2D+00, -2.1D+00, -1.4D+00, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.483097 6 Li s 73 -18.836995 5 Li s - 131 -17.401155 7 Li s 14 10.867527 1 Li s - 74 4.676250 5 Li px 134 4.465661 7 Li pz - 103 -4.221532 6 Li px 105 -4.182553 6 Li pz - 17 -3.755165 1 Li pz 76 -3.527061 5 Li pz - - Vector 39 Occ=0.000000D+00 E=-1.827791D-02 - MO Center= -1.0D+00, -1.9D+00, -1.2D+00, r^2= 9.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 79.226484 5 Li s 131 -77.054382 7 Li s - 17 40.854509 1 Li pz 15 -40.242054 1 Li px - 74 -15.131274 5 Li px 134 14.916677 7 Li pz - 76 6.605726 5 Li pz 132 -6.125923 7 Li px - 75 -2.964580 5 Li py 133 2.843059 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.094334D-02 - MO Center= -1.1D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.076292 7 Li s 73 24.814586 5 Li s - 17 13.801932 1 Li pz 15 -13.484034 1 Li px - 69 6.085716 5 Li s 127 -5.877401 7 Li s - 13 4.710150 1 Li pz 11 -4.677998 1 Li px - 134 3.787655 7 Li pz 74 -3.646267 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.308592D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.630812 1 Li s 73 -15.469597 5 Li s - 131 -13.541664 7 Li s 98 5.979394 6 Li s - 10 -4.512027 1 Li s 15 3.361279 1 Li px - 102 -3.358532 6 Li s 74 3.094009 5 Li px - 76 -3.062559 5 Li pz 132 -2.830862 7 Li px - - Vector 42 Occ=0.000000D+00 E=-1.026727D-03 - MO Center= -1.5D-01, -2.1D+00, -6.7D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.042558 1 Li s 73 -3.090922 5 Li s - 131 -2.858043 7 Li s 16 1.424321 1 Li py - 98 0.901768 6 Li s 12 -0.799812 1 Li py - 104 0.769423 6 Li py 100 -0.690703 6 Li py - 74 0.668696 5 Li px 129 -0.656976 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.453331D-03 - MO Center= -9.9D-01, -9.6D-01, -8.0D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.928942 1 Li s 102 -9.359055 6 Li s - 10 3.690641 1 Li s 98 2.545111 6 Li s - 33 -2.053162 2 H s 73 -2.063059 5 Li s - 53 -2.041955 4 H s 105 1.745262 6 Li pz - 103 1.559131 6 Li px 131 -1.528536 7 Li s - - Vector 44 Occ=0.000000D+00 E= 1.247987D-02 - MO Center= -7.4D-01, -1.7D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.476655 7 Li s 73 -2.243065 5 Li s - 17 -1.434099 1 Li pz 129 -1.403833 7 Li py - 71 1.354179 5 Li py 15 1.267278 1 Li px - 125 0.920117 7 Li py 67 -0.913358 5 Li py - 133 0.794474 7 Li py 75 -0.760629 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.303142D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.252356 5 Li s 131 -16.118663 7 Li s - 17 12.893525 1 Li pz 15 -12.177978 1 Li px - 134 3.658201 7 Li pz 74 -3.598007 5 Li px - 103 3.512173 6 Li px 69 3.175337 5 Li s - 127 -3.134018 7 Li s 105 -2.946111 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.522162D-02 - MO Center= 1.6D-01, 1.5D-01, 2.1D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.576614 1 Li s 102 -18.679579 6 Li s - 73 -8.596180 5 Li s 131 -8.300707 7 Li s - 98 -4.311811 6 Li s 15 4.084570 1 Li px - 17 3.775273 1 Li pz 105 3.660875 6 Li pz - 103 3.567940 6 Li px 127 3.486118 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.840276D-02 - MO Center= 6.3D-02, 6.6D-01, 1.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.300200 6 Li s 131 -21.845552 7 Li s - 73 -20.512274 5 Li s 14 19.168156 1 Li s - 132 -4.552589 7 Li px 76 -4.422496 5 Li pz - 103 -3.513693 6 Li px 105 -3.320240 6 Li pz - 134 3.306337 7 Li pz 10 -3.284670 1 Li s - - Vector 48 Occ=0.000000D+00 E= 2.159777D-02 - MO Center= -6.2D-01, -1.5D+00, -7.8D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.603236 6 Li s 14 -31.660668 1 Li s - 98 -8.673098 6 Li s 105 -6.401483 6 Li pz - 103 -6.256556 6 Li px 10 5.833614 1 Li s - 73 -5.461868 5 Li s 15 -5.159847 1 Li px - 17 -5.087842 1 Li pz 131 -4.905026 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.706807D-02 - MO Center= 2.1D-01, -1.4D+00, 7.5D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.375090 6 Li s 131 -7.467025 7 Li s - 73 -6.471742 5 Li s 105 -2.175146 6 Li pz - 103 -2.126706 6 Li px 104 -2.067512 6 Li py - 14 -1.888180 1 Li s 132 -1.851205 7 Li px - 76 -1.810940 5 Li pz 16 -1.443563 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.949329D-02 - MO Center= -4.0D-01, -1.5D+00, -5.3D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.803211 5 Li s 131 -25.056190 7 Li s - 15 -9.385611 1 Li px 17 9.344511 1 Li pz - 69 -5.102379 5 Li s 127 4.993666 7 Li s - 76 4.192805 5 Li pz 132 -4.038468 7 Li px - 74 -3.091323 5 Li px 103 -3.072274 6 Li px - - Vector 51 Occ=0.000000D+00 E= 3.156629D-02 - MO Center= -9.4D-01, -1.9D+00, -9.3D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.319678 5 Li s 131 -45.260067 7 Li s - 17 22.404214 1 Li pz 15 -22.075264 1 Li px - 74 -8.606111 5 Li px 134 8.596875 7 Li pz - 69 -7.930353 5 Li s 127 7.879176 7 Li s - 11 6.440443 1 Li px 13 -6.470187 1 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.113383D-02 - MO Center= -6.0D-01, -1.9D+00, -6.3D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.013452 1 Li s 12 2.383974 1 Li py - 73 -2.079288 5 Li s 16 -2.013557 1 Li py - 131 -1.928865 7 Li s 8 -1.291562 1 Li py - 75 0.926209 5 Li py 133 0.907682 7 Li py - 71 -0.857171 5 Li py 129 -0.836616 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.433803D-02 - MO Center= -1.6D+00, -1.9D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.699233 1 Li s 73 -14.678005 5 Li s - 131 -13.460690 7 Li s 10 -5.110731 1 Li s - 98 -4.944227 6 Li s 74 3.627371 5 Li px - 134 3.445335 7 Li pz 33 3.401430 2 H s - 53 3.350692 4 H s 69 2.797068 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.259088D-02 - MO Center= -6.4D-02, -1.7D+00, -2.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 5.945970 7 Li s 53 5.707399 4 H s - 73 -4.423019 5 Li s 17 -2.851022 1 Li pz - 15 2.773481 1 Li px 69 -2.729056 5 Li s - 33 -2.655283 2 H s 98 -1.447597 6 Li s - 14 -1.242747 1 Li s 10 1.162722 1 Li s - - Vector 55 Occ=0.000000D+00 E= 5.701996D-02 - MO Center= -2.9D-01, -1.3D+00, 2.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.219309 2 H s 98 -10.065545 6 Li s - 10 8.349912 1 Li s 14 -8.101081 1 Li s - 53 7.620974 4 H s 73 6.528338 5 Li s - 127 -5.323859 7 Li s 69 -3.832595 5 Li s - 131 3.779271 7 Li s 99 2.815172 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.052969D-02 - MO Center= -3.2D-01, -1.1D+00, -5.3D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.086123 4 H s 131 -10.695384 7 Li s - 73 10.513156 5 Li s 33 10.270889 2 H s - 17 6.589794 1 Li pz 15 -6.407225 1 Li px - 69 6.267999 5 Li s 127 -5.749727 7 Li s - 72 2.439986 5 Li pz 128 -2.266809 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.121060D-02 - MO Center= -3.2D-01, 1.4D-01, -3.7D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.303399 2 H s 53 7.104278 4 H s - 10 -3.491911 1 Li s 14 2.698663 1 Li s - 127 -2.425856 7 Li s 69 -2.405224 5 Li s - 150 -2.057243 8 H s 43 2.033028 3 H s - 11 -1.694960 1 Li px 13 -1.687768 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.605771D-02 - MO Center= 2.6D-01, 9.5D-01, 3.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.621823 6 Li s 53 7.096048 4 H s - 33 7.024706 2 H s 131 -4.135666 7 Li s - 73 -3.405914 5 Li s 10 -2.836277 1 Li s - 43 -2.807641 3 H s 98 -2.728174 6 Li s - 69 -2.537930 5 Li s 127 -2.322790 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.442389D-02 - MO Center= -5.3D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.756907 2 H s 53 -6.754681 4 H s - 73 5.876164 5 Li s 131 -5.432330 7 Li s - 17 2.794110 1 Li pz 15 -2.774217 1 Li px - 123 -1.491088 7 Li s 124 -1.487413 7 Li px - 65 1.453707 5 Li s 68 1.458034 5 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.196015D-02 - MO Center= -3.3D-01, -1.4D+00, -2.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.960581 5 Li s 127 -9.976611 7 Li s - 33 7.688957 2 H s 53 -7.086309 4 H s - 13 6.130999 1 Li pz 11 -6.016563 1 Li px - 131 5.389483 7 Li s 73 -5.043040 5 Li s - 130 2.933048 7 Li pz 70 -2.894887 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.457339D-02 - MO Center= 4.1D-02, 2.2D-01, -7.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.507089 6 Li s 150 -2.455182 8 H s - 73 -2.322721 5 Li s 69 2.302859 5 Li s - 53 -2.254382 4 H s 43 2.022589 3 H s - 98 1.697137 6 Li s 127 -1.448540 7 Li s - 149 1.433852 8 H s 10 -1.277342 1 Li s - - Vector 62 Occ=0.000000D+00 E= 1.008476D-01 - MO Center= -8.2D-01, -1.6D+00, -6.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 -0.891790 7 Li s 69 0.857653 5 Li s - 145 -0.770505 7 Li dyz 33 0.745799 2 H s - 84 0.739647 5 Li dxy 53 -0.629077 4 H s - 13 0.541879 1 Li pz 11 -0.534578 1 Li px - 25 -0.368005 1 Li dxy 28 0.367852 1 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.262138D-01 - MO Center= 6.4D-02, -1.2D+00, 2.8D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.890430 2 H s 53 -3.872934 4 H s - 10 3.698212 1 Li s 94 1.965226 6 Li s - 102 1.752989 6 Li s 14 -1.439105 1 Li s - 97 -1.441088 6 Li pz 95 -1.432508 6 Li px - 68 1.219318 5 Li pz 124 1.178288 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337498D-01 - MO Center= -7.4D-01, -1.5D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.594553 4 H s 33 -3.968827 2 H s - 11 -2.647324 1 Li px 13 2.577097 1 Li pz - 127 -2.229633 7 Li s 69 2.174824 5 Li s - 130 1.092751 7 Li pz 70 -1.080712 5 Li px - 65 -1.038349 5 Li s 123 0.962518 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400569D-01 - MO Center= -5.2D-01, -1.7D+00, -1.0D+00, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.960943 2 H s 53 3.556559 4 H s - 10 -2.247198 1 Li s 14 1.369938 1 Li s - 13 -1.103429 1 Li pz 69 -1.060707 5 Li s - 94 -0.985740 6 Li s 98 -0.985420 6 Li s - 84 -0.888966 5 Li dxy 145 -0.776627 7 Li dyz - - Vector 66 Occ=0.000000D+00 E= 1.440352D-01 - MO Center= -7.2D-01, -1.6D+00, -8.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.949256 6 Li s 73 -1.409736 5 Li s - 131 -1.398607 7 Li s 14 -1.025656 1 Li s - 53 -0.958271 4 H s 33 -0.941764 2 H s - 84 -0.702905 5 Li dxy 145 -0.690217 7 Li dyz - 98 0.674423 6 Li s 103 -0.612979 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.672088D-01 - MO Center= -4.6D-01, -1.4D+00, -4.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.587000 6 Li s 87 -0.900750 5 Li dyz - 142 -0.887465 7 Li dxy 73 -0.861572 5 Li s - 131 -0.839642 7 Li s 145 0.778710 7 Li dyz - 84 0.766961 5 Li dxy 14 -0.757576 1 Li s - 43 -0.434394 3 H s 113 -0.418469 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834516D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064914 6 Li dyz 113 1.042069 6 Li dxy - 87 -0.659148 5 Li dyz 142 0.654675 7 Li dxy - 117 0.328677 6 Li dzz 112 -0.312064 6 Li dxx - 86 -0.286694 5 Li dyy 144 0.285049 7 Li dyy - 85 0.274038 5 Li dxz 143 -0.266525 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.983088D-01 - MO Center= -2.9D-01, -1.3D+00, -2.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.391466 6 Li s 33 -2.433518 2 H s - 53 -2.276446 4 H s 102 -1.586533 6 Li s - 127 -1.538154 7 Li s 69 -1.486904 5 Li s - 99 -1.338338 6 Li px 101 -1.302030 6 Li pz - 14 1.245616 1 Li s 85 1.131972 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.141533D-01 - MO Center= -2.9D-01, -1.4D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.420512 2 H s 53 12.003182 4 H s - 98 -9.216232 6 Li s 14 -5.585384 1 Li s - 94 -3.924434 6 Li s 127 -3.431704 7 Li s - 69 -3.363592 5 Li s 6 -2.824362 1 Li s - 123 -2.620617 7 Li s 65 -2.495649 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.242656D-01 - MO Center= 3.4D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.738724 6 Li s 14 -4.478039 1 Li s - 33 -3.309358 2 H s 53 -2.916672 4 H s - 73 2.230025 5 Li s 131 2.207837 7 Li s - 32 -1.683850 2 H s 52 -1.464965 4 H s - 114 -1.262061 6 Li dxz 94 1.246732 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346524D-01 - MO Center= -2.7D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.393364 5 Li s 131 -6.124308 7 Li s - 17 4.584245 1 Li pz 15 -4.522204 1 Li px - 69 2.862429 5 Li s 127 -2.834817 7 Li s - 53 -2.357370 4 H s 33 2.326792 2 H s - 52 -1.596095 4 H s 32 1.512272 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458667D-01 - MO Center= -9.3D-01, -1.8D+00, -9.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.730037 4 H s 33 6.517948 2 H s - 73 -5.191114 5 Li s 131 5.097022 7 Li s - 69 2.762973 5 Li s 127 -2.774919 7 Li s - 15 2.059784 1 Li px 17 -2.033768 1 Li pz - 32 2.034265 2 H s 52 -1.893638 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542568D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.447631 6 Li s 14 -1.324521 1 Li s - 113 -1.059875 6 Li dxy 116 -1.034483 6 Li dyz - 28 -1.016027 1 Li dyz 25 -1.003436 1 Li dxy - 26 0.847023 1 Li dxz 27 -0.844609 1 Li dyy - 115 -0.782041 6 Li dyy 96 0.667105 6 Li py - - Vector 75 Occ=0.000000D+00 E= 2.764588D-01 - MO Center= -6.3D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.001185 1 Li s 53 -5.667051 4 H s - 94 5.325015 6 Li s 52 -5.206737 4 H s - 33 -4.685293 2 H s 32 -4.658145 2 H s - 102 -3.575025 6 Li s 97 -3.484779 6 Li pz - 68 3.348073 5 Li pz 65 3.182741 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.773478D-01 - MO Center= -9.8D-01, -1.8D+00, -8.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.795110 2 H s 53 -3.647746 4 H s - 32 3.284510 2 H s 52 -2.269636 4 H s - 95 1.845035 6 Li px 124 -1.728636 7 Li px - 127 -1.736597 7 Li s 123 -1.584615 7 Li s - 97 -1.277995 6 Li pz 69 1.212007 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.816931D-01 - MO Center= -8.5D-01, -1.7D+00, -8.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.215774 4 H s 33 8.150151 2 H s - 32 5.183259 2 H s 52 -5.198721 4 H s - 97 -3.148842 6 Li pz 69 3.002186 5 Li s - 127 -2.985883 7 Li s 95 2.815591 6 Li px - 68 2.786114 5 Li pz 124 -2.764665 7 Li px - - Vector 78 Occ=0.000000D+00 E= 2.997312D-01 - MO Center= -3.9D-01, -1.4D+00, -4.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.728457 1 Li s 102 -11.750735 6 Li s - 10 -5.580503 1 Li s 6 -4.825409 1 Li s - 7 -3.860308 1 Li px 9 -3.578164 1 Li pz - 95 -3.076477 6 Li px 94 2.986294 6 Li s - 53 2.861762 4 H s 97 -2.804821 6 Li pz - - Vector 79 Occ=0.000000D+00 E= 3.125376D-01 - MO Center= -6.4D-01, -1.6D+00, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.796722 4 H s 33 6.746908 2 H s - 69 6.035735 5 Li s 127 -6.027102 7 Li s - 131 5.501477 7 Li s 73 -5.211500 5 Li s - 123 -3.637121 7 Li s 65 3.606908 5 Li s - 52 -3.406742 4 H s 32 3.328307 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.315378D-01 - MO Center= -3.0D-01, -7.7D-01, -4.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.634654 1 Li s 73 -6.549881 5 Li s - 131 -6.265845 7 Li s 10 -2.719733 1 Li s - 65 2.557165 5 Li s 123 2.401241 7 Li s - 26 1.999495 1 Li dxz 69 1.861901 5 Li s - 102 1.781340 6 Li s 127 1.744593 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.612316D-01 - MO Center= 3.3D-01, 2.2D+00, 2.7D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.129132 6 Li s 14 -4.782582 1 Li s - 53 4.675716 4 H s 73 -4.589020 5 Li s - 33 4.252401 2 H s 131 -4.045146 7 Li s - 98 -3.142529 6 Li s 103 -2.330148 6 Li px - 105 -2.323905 6 Li pz 42 1.442506 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.618646D-01 - MO Center= -3.3D-01, -6.8D-01, -1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.334037 6 Li s 73 -4.188260 5 Li s - 131 -2.522473 7 Li s 14 1.700935 1 Li s - 33 -1.451376 2 H s 10 -1.304142 1 Li s - 6 -1.092636 1 Li s 127 0.967553 7 Li s - 94 -0.919770 6 Li s 76 -0.911389 5 Li pz - - Vector 83 Occ=0.000000D+00 E= 3.626101D-01 - MO Center= -3.9D-01, -9.5D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.237736 5 Li s 33 5.381755 2 H s - 14 -3.971815 1 Li s 102 -3.416306 6 Li s - 17 2.129867 1 Li pz 15 -2.015204 1 Li px - 127 -1.827873 7 Li s 10 1.807730 1 Li s - 6 1.716894 1 Li s 112 -1.466457 6 Li dxx - - Vector 84 Occ=0.000000D+00 E= 3.641515D-01 - MO Center= -3.2D-01, -1.2D+00, -2.5D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.883971 7 Li s 73 -10.723553 5 Li s - 53 8.121191 4 H s 33 -6.373375 2 H s - 15 5.514057 1 Li px 17 -5.502629 1 Li pz - 52 3.092855 4 H s 32 -2.908608 2 H s - 95 -2.413843 6 Li px 97 2.383975 6 Li pz - - Vector 85 Occ=0.000000D+00 E= 3.715791D-01 - MO Center= -6.4D-01, -1.6D+00, -7.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.499550 1 Li s 10 2.455247 1 Li s - 94 -2.395269 6 Li s 102 -2.112582 6 Li s - 98 -2.028198 6 Li s 53 1.484252 4 H s - 6 1.230942 1 Li s 69 -1.194645 5 Li s - 33 1.090975 2 H s 24 -1.024437 1 Li dxx - - Vector 86 Occ=0.000000D+00 E= 3.732872D-01 - MO Center= -6.5D-01, -1.6D+00, -9.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.180536 5 Li py 125 -1.121997 7 Li py - 63 -0.844344 5 Li py 121 0.799348 7 Li py - 71 -0.725420 5 Li py 129 0.684491 7 Li py - 28 0.532557 1 Li dyz 25 -0.523870 1 Li dxy - 66 -0.362400 5 Li px 124 0.330693 7 Li px - - Vector 87 Occ=0.000000D+00 E= 3.866848D-01 - MO Center= -8.9D-01, -1.6D+00, -3.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.495171 6 Li s 53 -3.097494 4 H s - 33 -2.278778 2 H s 73 -2.006211 5 Li s - 94 -1.934828 6 Li s 131 -1.623647 7 Li s - 115 1.604445 6 Li dyy 117 1.605276 6 Li dzz - 112 1.446436 6 Li dxx 69 1.212313 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.891133D-01 - MO Center= 2.8D-01, -1.2D+00, -2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.122006 2 H s 53 -2.247808 4 H s - 13 -1.029775 1 Li pz 11 0.748662 1 Li px - 112 -0.733743 6 Li dxx 51 -0.693302 4 H s - 31 0.687754 2 H s 66 -0.655952 5 Li px - 101 -0.640226 6 Li pz 88 0.594038 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.933001D-01 - MO Center= 6.6D-01, -7.2D-01, 6.2D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.418833 6 Li py 102 -1.218928 6 Li s - 92 -1.106384 6 Li py 100 -1.035241 6 Li py - 131 0.597153 7 Li s 104 0.573798 6 Li py - 73 0.543488 5 Li s 95 -0.531244 6 Li px - 97 -0.490032 6 Li pz 8 -0.439239 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.125715D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.685945 1 Li py 12 -1.221932 1 Li py - 4 -1.164997 1 Li py 16 0.781381 1 Li py - 53 0.633468 4 H s 33 0.588989 2 H s - 98 -0.422310 6 Li s 7 -0.386945 1 Li px - 75 -0.383708 5 Li py 133 -0.380939 7 Li py - - Vector 91 Occ=0.000000D+00 E= 4.152467D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.900813 2 H s 53 5.583540 4 H s - 98 -3.386576 6 Li s 95 2.718165 6 Li px - 97 2.505234 6 Li pz 124 -2.232144 7 Li px - 68 -2.166883 5 Li pz 141 -2.156823 7 Li dxx - 88 -2.122548 5 Li dzz 14 2.020699 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.254967D-01 - MO Center= -1.3D-01, -1.3D+00, -2.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.671244 4 H s 33 -4.898149 2 H s - 97 3.138963 6 Li pz 95 -2.971463 6 Li px - 52 2.891878 4 H s 32 -2.597060 2 H s - 131 -2.326012 7 Li s 69 -2.285571 5 Li s - 73 2.177967 5 Li s 127 2.169838 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.433327D-01 - MO Center= -5.6D-01, -1.0D+00, -5.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.812549 2 H s 53 5.251777 4 H s - 26 -5.161904 1 Li dxz 98 -3.895933 6 Li s - 68 -2.932431 5 Li pz 124 -2.943478 7 Li px - 102 2.541049 6 Li s 88 -2.471651 5 Li dzz - 141 -2.466105 7 Li dxx 32 2.419949 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.592463D-01 - MO Center= 7.9D-01, 4.0D+00, 8.2D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.153544 4 H s 7 1.147072 1 Li px - 9 -1.123920 1 Li pz 32 1.031431 2 H s - 131 -0.924136 7 Li s 73 0.887336 5 Li s - 53 -0.848010 4 H s 13 0.687752 1 Li pz - 11 -0.674134 1 Li px 33 0.518355 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.696039D-01 - MO Center= -8.6D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.095829 5 Li s 131 -6.974078 7 Li s - 53 5.281501 4 H s 69 -5.253220 5 Li s - 52 5.214691 4 H s 127 5.065200 7 Li s - 32 -5.015817 2 H s 33 -4.903739 2 H s - 9 4.204871 1 Li pz 7 -3.969896 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.866283D-01 - MO Center= -3.6D-01, -5.2D-01, -4.1D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.337449 1 Li dxx 29 3.246773 1 Li dzz - 95 2.547486 6 Li px 7 2.424862 1 Li px - 97 2.165712 6 Li pz 6 -1.982887 1 Li s - 112 -1.984346 6 Li dxx 9 1.933285 1 Li pz - 117 -1.833208 6 Li dzz 102 1.770770 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.084897D-01 - MO Center= 5.8D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.490588 6 Li s 33 -4.820522 2 H s - 53 -4.833714 4 H s 94 2.293354 6 Li s - 99 -1.749032 6 Li px 10 -1.709844 1 Li s - 101 -1.716643 6 Li pz 68 1.531767 5 Li pz - 124 1.523507 7 Li px 141 1.388588 7 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.751 0.889 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.761 0.896 0.989 0.961 0.945 0.892 0.856 0.786 0.751 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 26 29 32 - overlap 0.698 0.705 0.634 0.711 0.698 0.962 0.608 0.634 0.675 0.619 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.773 0.608 0.943 0.627 0.848 0.832 0.788 0.895 0.825 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.895 0.946 0.894 0.908 0.887 0.880 0.975 0.838 0.909 0.631 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.703 0.880 0.894 0.786 0.828 0.952 0.934 0.736 0.961 0.725 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.930 0.922 0.958 0.970 0.953 0.980 0.994 0.995 0.950 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.980 0.842 0.834 0.994 0.977 0.960 0.925 0.950 0.951 0.915 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.714 0.931 0.925 0.911 0.719 0.900 0.985 0.656 0.774 0.872 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.993 0.904 0.958 0.997 0.996 0.992 0.994 0.982 0.887 0.875 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.984 0.987 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.964 0.878 0.873 0.886 0.662 0.863 0.917 0.827 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.765 0.756 0.824 0.959 0.959 0.775 0.997 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.913 0.970 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60858510 y = -2.01236448 z = -0.61506635 - - moments of inertia (a.u.) - ------------------ - 624.464358186077 -88.587090730802 217.265615181141 - -88.587090730802 721.655099037186 -87.586453146108 - 217.265615181141 -87.586453146108 614.347050973219 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.197307 4.840869 1.827411 -6.470973 - 1 0 1 0 -2.090160 11.256579 7.261290 -20.608028 - 1 0 0 1 0.252964 4.939550 1.848340 -6.534927 - - 2 2 0 0 3.900312 -94.033863 -68.179964 166.114139 - 2 1 1 0 0.621755 -41.749061 -29.647392 72.018207 - 2 1 0 1 -18.055350 36.228401 34.584720 -88.868471 - 2 0 2 0 -11.234433 -144.262155 -122.264267 255.291989 - 2 0 1 1 0.243543 -42.107417 -29.806447 72.157408 - 2 0 0 2 4.252456 -96.623388 -69.851843 170.727688 - - Line search: - step= 1.00 grad=-2.9D-06 hess= 6.8D-07 energy= -29.709001 mode=accept - new step= 1.00 predicted energy= -29.709001 - - -------- - Step 70 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11054299 -1.87170523 -1.11781124 - 2 h 1.0000 -1.16610500 -1.25376691 1.05558254 - 3 h 1.0000 0.62960178 4.48882427 0.65433729 - 4 h 1.0000 1.05851001 -1.25333766 -1.17831965 - 5 li 3.0000 1.60059451 -1.60498073 -3.12303529 - 6 li 3.0000 0.86720994 -0.71258604 0.84561536 - 7 li 3.0000 -3.08178044 -1.61847396 1.65168408 - 8 h 1.0000 1.22725869 4.53621836 1.24090638 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5583786879 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4709725666 -20.6080284629 -6.5349270177 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709000824535 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.098622 -3.537010 -2.112357 0.000037 0.000028 -0.000030 - 2 h -2.203619 -2.369276 1.994762 -0.000102 0.000001 0.000035 - 3 h 1.189775 8.482648 1.236518 -0.000008 -0.000009 -0.000004 - 4 h 2.000294 -2.368465 -2.226701 0.000003 -0.000058 0.000115 - 5 li 3.024685 -3.032974 -5.901681 -0.000015 0.000019 -0.000061 - 6 li 1.638789 -1.346592 1.597981 0.000030 -0.000012 -0.000047 - 7 li -5.823721 -3.058472 3.121230 0.000050 0.000001 -0.000009 - 8 h 2.319183 8.572210 2.344973 0.000005 0.000029 0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.27 | - ---------------------------------------- - | WALL | 0.01 | 4.28 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 70 -29.70900082 -2.2D-06 0.00012 0.00004 0.00849 0.02817 3795.1 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3718.4 - Time prior to 1st pass: 3718.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7089993610 -4.53D+01 4.83D-05 6.26D-06 3721.9 - 2.53D-05 6.25D-06 - d= 0,ls=0.0,diis 2 -29.7090007412 -1.38D-06 1.48D-04 7.67D-07 3725.4 - 1.46D-05 3.38D-07 - d= 0,ls=0.0,diis 3 -29.7089727838 2.80D-05 1.25D-04 9.73D-06 3728.9 - 1.02D-05 3.15D-06 - d= 0,ls=0.0,diis 4 -29.7090025225 -2.97D-05 1.12D-05 1.06D-07 3732.4 - 1.99D-06 5.12D-08 - d= 0,ls=0.0,diis 5 -29.7090027698 -2.47D-07 4.15D-06 5.57D-09 3735.9 - 7.66D-07 2.37D-09 - - - Total DFT energy = -29.709002769781 - One electron energy = -69.914405865127 - Coulomb energy = 30.481290758639 - Exchange-Corr. energy = -5.829747158126 - Nuclear repulsion energy = 15.553859494833 - - Numeric. integr. density = 14.999998980383 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781995D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587466 7 Li s 119 0.434859 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781241D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434958 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772145D+00 - MO Center= 8.7D-01, -7.1D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434263 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751933D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429698 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418587D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246467 3 H s 148 0.247012 8 H s - 102 0.210559 6 Li s 42 0.193457 3 H s - 149 0.185382 8 H s 40 0.182105 3 H s - 147 0.181882 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.917901D-01 - MO Center= -1.3D-01, -1.3D+00, -1.1D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312727 2 H s 52 0.311847 4 H s - 94 0.234212 6 Li s 6 0.189305 1 Li s - 31 0.167330 2 H s 51 0.164962 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651146D-01 - MO Center= -1.1D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.330908 4 H s 32 0.325316 2 H s - 51 -0.187066 4 H s 31 0.184971 2 H s - 73 0.157659 5 Li s 131 -0.154655 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612528D-01 - MO Center= -1.5D+00, -2.1D+00, -1.6D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.283953 6 Li s 10 0.258296 1 Li s - 65 0.230344 5 Li s 123 0.229637 7 Li s - 6 0.227850 1 Li s 127 0.218573 7 Li s - 69 0.214724 5 Li s 98 -0.159336 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471205D-01 - MO Center= -1.4D+00, -2.0D+00, -1.2D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.325682 7 Li s 65 0.309637 5 Li s - 131 -0.299132 7 Li s 73 0.290313 5 Li s - 127 -0.230163 7 Li s 69 0.208598 5 Li s - 124 0.174199 7 Li px 68 -0.166957 5 Li pz - 33 0.159219 2 H s 53 -0.151734 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.321874D-01 - MO Center= 2.2D-01, -1.2D+00, 1.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.199979 1 Li s 102 -0.545789 6 Li s - 98 -0.517018 6 Li s 73 -0.422185 5 Li s - 131 -0.415939 7 Li s 69 -0.390005 5 Li s - 10 0.378346 1 Li s 127 -0.377453 7 Li s - 6 0.265329 1 Li s 94 -0.243532 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208565D-01 - MO Center= -3.0D-01, -1.8D+00, -2.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.513574 6 Li s 102 0.286123 6 Li s - 100 -0.260681 6 Li py 33 -0.253002 2 H s - 53 -0.249673 4 H s 73 -0.207884 5 Li s - 131 -0.196459 7 Li s 8 -0.167062 1 Li py - 43 -0.154548 3 H s - - Vector 12 Occ=0.000000D+00 E=-1.169674D-01 - MO Center= 4.0D-01, -6.9D-01, 3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.395913 6 Li s 73 -0.575856 5 Li s - 131 -0.497721 7 Li s 98 0.404243 6 Li s - 94 0.311311 6 Li s 10 0.261656 1 Li s - 33 -0.253376 2 H s 53 -0.227054 4 H s - 101 0.214048 6 Li pz 99 0.199058 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139298D-01 - MO Center= 1.5D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.622265 7 Li s 73 1.613814 5 Li s - 17 0.702699 1 Li pz 15 -0.693918 1 Li px - 53 -0.408278 4 H s 33 0.383398 2 H s - 130 -0.337459 7 Li pz 70 0.331608 5 Li px - 99 0.323430 6 Li px 101 -0.317565 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.833874D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.395640 7 Li py 71 0.392252 5 Li py - 131 -0.304231 7 Li s 73 0.296109 5 Li s - 67 0.195193 5 Li py 125 -0.196122 7 Li py - 133 -0.191634 7 Li py 75 0.186309 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.575720D-02 - MO Center= 2.2D-01, -3.1D-01, 2.6D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064717 2 H s 53 1.038213 4 H s - 14 -0.890869 1 Li s 10 0.773423 1 Li s - 43 -0.704722 3 H s 98 -0.665798 6 Li s - 150 0.637293 8 H s 100 0.598812 6 Li py - 99 0.529397 6 Li px 101 0.526575 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.359845D-02 - MO Center= 6.7D-01, -7.7D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.668752 1 Li s 98 1.271526 6 Li s - 73 -1.008155 5 Li s 131 -0.968930 7 Li s - 100 -0.917994 6 Li py 102 -0.855482 6 Li s - 104 -0.652713 6 Li py 16 0.570275 1 Li py - 10 -0.514185 1 Li s 53 -0.464642 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.878031D-02 - MO Center= 7.8D-01, -7.3D-01, 6.5D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.377771 7 Li s 73 2.349465 5 Li s - 53 1.738933 4 H s 33 -1.725170 2 H s - 17 1.055216 1 Li pz 15 -0.955814 1 Li px - 105 0.756148 6 Li pz 99 -0.726110 6 Li px - 101 0.727370 6 Li pz 103 -0.720608 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.839337D-02 - MO Center= -5.5D-01, -6.5D-01, -4.2D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.978338 1 Li s 102 -2.360628 6 Li s - 73 -2.067923 5 Li s 131 -1.715159 7 Li s - 15 1.166220 1 Li px 17 1.009997 1 Li pz - 10 -0.997869 1 Li s 43 0.685088 3 H s - 150 -0.649294 8 H s 127 -0.562836 7 Li s - - Vector 19 Occ=0.000000D+00 E=-7.187745D-02 - MO Center= -4.1D-02, -5.1D-01, -2.4D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.704625 6 Li s 73 -1.774603 5 Li s - 131 -1.760382 7 Li s 98 -1.242227 6 Li s - 76 -0.510523 5 Li pz 132 -0.509580 7 Li px - 33 0.444575 2 H s 53 0.442930 4 H s - 103 -0.433654 6 Li px 105 -0.417377 6 Li pz - - Vector 20 Occ=0.000000D+00 E=-7.089438D-02 - MO Center= -1.3D+00, -1.1D+00, -9.1D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.879834 6 Li s 131 -1.970470 7 Li s - 73 -1.640959 5 Li s 98 1.228049 6 Li s - 10 -1.141477 1 Li s 150 -0.962950 8 H s - 127 0.937095 7 Li s 43 0.870884 3 H s - 69 0.864069 5 Li s 103 -0.812557 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.920024D-02 - MO Center= 1.7D-01, -1.5D+00, 1.9D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.958762 1 Li s 73 -2.379637 5 Li s - 131 -2.328308 7 Li s 98 -1.023696 6 Li s - 15 0.896044 1 Li px 17 0.851572 1 Li pz - 12 0.598859 1 Li py 16 0.570536 1 Li py - 133 -0.569051 7 Li py 75 -0.563564 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671045D-02 - MO Center= -2.1D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.593270 5 Li s 131 -6.475955 7 Li s - 17 2.007045 1 Li pz 15 -1.986569 1 Li px - 74 -1.021494 5 Li px 134 1.014239 7 Li pz - 69 -0.974691 5 Li s 127 0.943716 7 Li s - 76 0.503969 5 Li pz 132 -0.471951 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.401666D-02 - MO Center= -1.3D+00, -2.3D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.170558 1 Li py 14 -1.269413 1 Li s - 98 -1.156163 6 Li s 102 1.096300 6 Li s - 75 -0.907066 5 Li py 133 -0.888672 7 Li py - 15 -0.816088 1 Li px 17 -0.800397 1 Li pz - 53 0.790880 4 H s 33 0.779359 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.177730D-02 - MO Center= -6.7D-01, -1.5D+00, -3.4D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.696692 5 Li s 131 -5.443269 7 Li s - 15 -1.670970 1 Li px 105 1.539870 6 Li pz - 17 1.531111 1 Li pz 103 -1.520330 6 Li px - 76 1.239677 5 Li pz 132 -1.130002 7 Li px - 13 -1.078363 1 Li pz 11 1.017014 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.073486D-02 - MO Center= -2.0D+00, -2.0D+00, -2.4D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.269792 1 Li s 10 2.003071 1 Li s - 17 1.219868 1 Li pz 15 1.110766 1 Li px - 131 -1.034408 7 Li s 102 -0.925184 6 Li s - 69 -0.917104 5 Li s 132 -0.863376 7 Li px - 127 -0.841107 7 Li s 98 0.810951 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.535830D-02 - MO Center= -7.0D-01, -1.9D+00, -6.7D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 -1.014404 7 Li py 131 -1.006364 7 Li s - 73 0.980609 5 Li s 75 0.984706 5 Li py - 17 0.683396 1 Li pz 15 -0.679272 1 Li px - 134 0.590565 7 Li pz 74 -0.585899 5 Li px - 71 -0.275886 5 Li py 129 0.274293 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.194936D-02 - MO Center= 2.1D-01, -1.0D+00, 1.3D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.527352 7 Li s 73 13.323309 5 Li s - 105 3.703338 6 Li pz 103 -3.647392 6 Li px - 76 3.612901 5 Li pz 132 -3.599644 7 Li px - 69 2.443350 5 Li s 127 -2.414305 7 Li s - 134 1.838529 7 Li pz 13 1.721217 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.063783D-02 - MO Center= 1.7D+00, 1.8D-01, 1.6D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.304283 6 Li s 73 -2.901443 5 Li s - 131 -2.677442 7 Li s 14 2.046858 1 Li s - 150 1.492176 8 H s 104 1.367669 6 Li py - 105 -1.322725 6 Li pz 103 -1.286403 6 Li px - 100 -1.214758 6 Li py 43 -1.135927 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.778819D-02 - MO Center= -1.6D+00, 6.9D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.309764 1 Li s 102 -29.969687 6 Li s - 15 5.059826 1 Li px 17 4.949282 1 Li pz - 103 4.536735 6 Li px 105 4.410646 6 Li pz - 16 3.991852 1 Li py 73 -2.794577 5 Li s - 43 -2.456383 3 H s 131 -2.430213 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.303608D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 7.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 39.417780 1 Li s 102 -14.081784 6 Li s - 131 -12.896871 7 Li s 73 -12.524413 5 Li s - 134 3.861941 7 Li pz 74 3.759473 5 Li px - 10 2.690822 1 Li s 103 2.276703 6 Li px - 105 2.193676 6 Li pz 17 1.781873 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.061459D-02 - MO Center= 6.5D-01, -6.9D-01, 6.6D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 34.636054 1 Li s 102 -28.007327 6 Li s - 98 -5.861608 6 Li s 15 5.515193 1 Li px - 17 5.328165 1 Li pz 103 4.407961 6 Li px - 105 4.406788 6 Li pz 104 3.603670 6 Li py - 10 3.361048 1 Li s 73 -3.260770 5 Li s - - Vector 32 Occ=0.000000D+00 E=-3.983991D-02 - MO Center= 2.0D-01, -1.3D+00, 3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.923666 6 Li s 131 -14.231918 7 Li s - 73 -13.437952 5 Li s 14 9.297407 1 Li s - 132 -4.059887 7 Li px 76 -3.940090 5 Li pz - 98 2.018060 6 Li s 103 -1.769720 6 Li px - 105 -1.652003 6 Li pz 134 1.368967 7 Li pz - - Vector 33 Occ=0.000000D+00 E=-3.579874D-02 - MO Center= -7.2D-01, -1.8D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.798014 1 Li s 102 -4.572920 6 Li s - 16 -3.362247 1 Li py 75 2.460129 5 Li py - 133 2.449714 7 Li py 17 2.112230 1 Li pz - 131 -2.009826 7 Li s 15 1.767215 1 Li px - 73 -1.174410 5 Li s 12 1.051115 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.505685D-02 - MO Center= -5.6D-01, -1.6D+00, -5.8D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 74.076973 5 Li s 131 -72.933889 7 Li s - 17 33.659492 1 Li pz 15 -33.211850 1 Li px - 74 -11.411707 5 Li px 134 11.425932 7 Li pz - 76 8.288582 5 Li pz 132 -7.982770 7 Li px - 103 -3.943691 6 Li px 105 3.940620 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-3.437413D-02 - MO Center= -1.1D-01, -1.5D+00, -2.7D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.003104 5 Li s 131 -35.753322 7 Li s - 17 16.079084 1 Li pz 15 -15.867249 1 Li px - 74 -6.400959 5 Li px 134 6.316722 7 Li pz - 76 5.376326 5 Li pz 132 -5.054546 7 Li px - 33 -2.312468 2 H s 13 2.220563 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.216152D-02 - MO Center= -9.5D-01, -1.8D+00, -8.1D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.081217 1 Li s 131 -29.110109 7 Li s - 73 -28.644348 5 Li s 102 21.263299 6 Li s - 134 6.557158 7 Li pz 74 6.332301 5 Li px - 76 -6.123595 5 Li pz 132 -6.056172 7 Li px - 103 -3.307444 6 Li px 105 -3.313869 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.957795D-02 - MO Center= -3.1D-01, -1.4D+00, -3.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 62.069686 5 Li s 131 -61.005288 7 Li s - 17 34.487010 1 Li pz 15 -33.626760 1 Li px - 74 -13.471626 5 Li px 134 13.422512 7 Li pz - 76 4.240662 5 Li pz 103 4.229514 6 Li px - 132 -3.990877 7 Li px 105 -3.879913 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.822543D-02 - MO Center= 2.2D+00, -1.9D-01, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.810504 6 Li s 14 -15.493992 1 Li s - 98 -6.553921 6 Li s 131 -5.986211 7 Li s - 53 5.517921 4 H s 33 5.481941 2 H s - 105 -4.976628 6 Li pz 103 -4.730585 6 Li px - 15 -3.233674 1 Li px 104 -3.216462 6 Li py - - Vector 39 Occ=0.000000D+00 E=-2.673135D-02 - MO Center= -1.5D-01, -1.6D+00, -1.3D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.198195 1 Li s 73 -10.957434 5 Li s - 102 -9.914724 6 Li s 131 -8.504005 7 Li s - 10 -7.233281 1 Li s 15 3.921553 1 Li px - 17 2.522984 1 Li pz 98 2.496387 6 Li s - 74 2.461531 5 Li px 76 -2.343556 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.626106D-02 - MO Center= -6.4D-01, -1.6D+00, -8.2D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.252399 5 Li s 127 -7.109082 7 Li s - 13 4.744586 1 Li pz 11 -4.713496 1 Li px - 70 -3.061576 5 Li px 130 3.049423 7 Li pz - 72 2.643652 5 Li pz 128 -2.562630 7 Li px - 17 2.480228 1 Li pz 15 -2.396411 1 Li px - - Vector 41 Occ=0.000000D+00 E=-7.990429D-03 - MO Center= -1.1D-02, -6.1D-01, -5.0D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.744981 1 Li s 73 -10.734040 5 Li s - 131 -9.684343 7 Li s 102 9.244599 6 Li s - 98 4.515862 6 Li s 10 -3.345570 1 Li s - 76 -2.537639 5 Li pz 53 -2.422570 4 H s - 132 -2.413192 7 Li px 33 -2.377943 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.722232D-03 - MO Center= -1.1D-01, -1.1D+00, -6.8D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.437220 6 Li s 14 -1.583609 1 Li s - 100 -0.965562 6 Li py 98 0.853927 6 Li s - 131 -0.848766 7 Li s 73 -0.778621 5 Li s - 96 0.766729 6 Li py 12 -0.731585 1 Li py - 103 -0.715819 6 Li px 105 -0.704834 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 9.008353D-03 - MO Center= -7.5D-01, -1.4D+00, -7.1D-01, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.033472 6 Li s 14 -8.549715 1 Li s - 98 -7.668177 6 Li s 33 3.069001 2 H s - 53 3.040414 4 H s 73 -2.633530 5 Li s - 103 -2.262432 6 Li px 105 -2.217022 6 Li pz - 131 -2.177537 7 Li s 72 1.718013 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.386234D-02 - MO Center= 2.1D-01, 7.6D-01, 2.5D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.486300 1 Li s 102 -31.467340 6 Li s - 103 5.472564 6 Li px 105 5.304914 6 Li pz - 17 4.920980 1 Li pz 15 4.354284 1 Li px - 16 2.505737 1 Li py 69 2.446872 5 Li s - 127 2.415970 7 Li s 43 1.712089 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.506706D-02 - MO Center= -8.7D-01, -1.8D+00, -8.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.965064 7 Li s 73 -18.410056 5 Li s - 17 -14.706542 1 Li pz 15 13.832771 1 Li px - 134 -5.079898 7 Li pz 74 4.495040 5 Li px - 105 3.504432 6 Li pz 14 -3.264789 1 Li s - 103 -3.062856 6 Li px 13 2.964889 1 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.580694D-02 - MO Center= -3.9D-02, -1.5D-01, 5.3D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.039110 1 Li s 73 -18.018948 5 Li s - 131 -11.256384 7 Li s 102 7.320327 6 Li s - 10 -5.855416 1 Li s 98 5.113307 6 Li s - 15 4.384795 1 Li px 76 -3.342789 5 Li pz - 132 -3.193068 7 Li px 74 2.620799 5 Li px - - Vector 47 Occ=0.000000D+00 E= 1.622342D-02 - MO Center= -7.6D-01, -1.7D+00, -7.5D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -1.402911 7 Li py 71 1.387102 5 Li py - 131 -1.345586 7 Li s 67 -0.915961 5 Li py - 125 0.910698 7 Li py 75 -0.900240 5 Li py - 133 0.894757 7 Li py 73 0.750419 5 Li s - 17 0.603574 1 Li pz 15 -0.545887 1 Li px - - Vector 48 Occ=0.000000D+00 E= 2.586042D-02 - MO Center= -4.4D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.253778 6 Li s 14 -15.703090 1 Li s - 131 -8.718328 7 Li s 73 -8.398824 5 Li s - 98 -7.351278 6 Li s 10 6.696961 1 Li s - 103 -4.648226 6 Li px 105 -4.558553 6 Li pz - 15 -3.453130 1 Li px 17 -3.236353 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.785251D-02 - MO Center= -1.7D-02, -1.3D+00, -5.4D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.912715 6 Li s 131 -7.899389 7 Li s - 73 -2.873326 5 Li s 14 -2.671930 1 Li s - 15 -2.194664 1 Li px 105 -2.093461 6 Li pz - 104 -1.861337 6 Li py 132 -1.588885 7 Li px - 103 -1.554750 6 Li px 99 -1.484141 6 Li px - - Vector 50 Occ=0.000000D+00 E= 2.806276D-02 - MO Center= -5.4D-01, -1.5D+00, -6.2D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.384036 5 Li s 131 -11.777872 7 Li s - 17 7.062246 1 Li pz 15 -6.720587 1 Li px - 74 -3.372851 5 Li px 134 3.313094 7 Li pz - 11 2.340084 1 Li px 127 2.329200 7 Li s - 13 -2.205272 1 Li pz 102 -2.098981 6 Li s - - Vector 51 Occ=0.000000D+00 E= 3.822422D-02 - MO Center= -5.9D-01, -1.6D+00, -6.8D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.109340 5 Li s 131 -37.264845 7 Li s - 17 15.695176 1 Li pz 15 -15.498233 1 Li px - 69 -9.825891 5 Li s 127 9.692291 7 Li s - 74 -6.047916 5 Li px 134 6.031794 7 Li pz - 76 5.157049 5 Li pz 13 -5.110839 1 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.323475D-02 - MO Center= -1.5D+00, -2.5D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.566437 1 Li s 73 -16.392685 5 Li s - 131 -16.399327 7 Li s 10 -5.655681 1 Li s - 98 -3.937129 6 Li s 127 3.766050 7 Li s - 134 3.776040 7 Li pz 74 3.725802 5 Li px - 69 3.690524 5 Li s 76 -2.820891 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.407257D-02 - MO Center= -1.1D+00, -1.4D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.573214 1 Li s 73 -4.314165 5 Li s - 131 -4.181078 7 Li s 12 -2.353467 1 Li py - 16 2.154120 1 Li py 102 1.955133 6 Li s - 8 1.275007 1 Li py 98 -1.265780 6 Li s - 74 1.223172 5 Li px 134 1.203137 7 Li pz - - Vector 54 Occ=0.000000D+00 E= 5.492759D-02 - MO Center= -2.4D-01, -1.7D+00, -2.3D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.304024 5 Li s 131 -16.876731 7 Li s - 33 9.623864 2 H s 53 -9.518725 4 H s - 17 9.054745 1 Li pz 15 -8.928309 1 Li px - 74 -2.680154 5 Li px 134 2.628804 7 Li pz - 127 -2.057579 7 Li s 69 1.982955 5 Li s - - Vector 55 Occ=0.000000D+00 E= 5.837489D-02 - MO Center= -3.5D-01, -1.1D+00, -3.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.956449 5 Li s 131 -3.785107 7 Li s - 17 2.186292 1 Li pz 15 -2.154444 1 Li px - 33 1.721724 2 H s 53 -1.459425 4 H s - 13 -0.863555 1 Li pz 11 0.833359 1 Li px - 142 0.635062 7 Li dxy 87 -0.631076 5 Li dyz - - Vector 56 Occ=0.000000D+00 E= 6.439798D-02 - MO Center= 1.0D-01, -9.3D-01, 2.6D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.855292 2 H s 53 9.787920 4 H s - 98 -9.716456 6 Li s 14 -7.441209 1 Li s - 10 7.225800 1 Li s 127 -5.250586 7 Li s - 131 5.115940 7 Li s 69 -4.601823 5 Li s - 73 4.491006 5 Li s 101 2.650948 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.403941D-02 - MO Center= -2.2D-01, 9.9D-01, 3.0D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.318034 4 H s 10 4.277566 1 Li s - 33 -3.751548 2 H s 14 -2.637954 1 Li s - 13 2.613455 1 Li pz 150 2.547559 8 H s - 43 -2.520063 3 H s 131 2.511591 7 Li s - 69 2.389174 5 Li s 42 1.718215 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.504382D-02 - MO Center= -6.2D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.106027 5 Li s 73 -7.050043 5 Li s - 127 -6.684186 7 Li s 131 6.173298 7 Li s - 11 -5.101077 1 Li px 13 4.601579 1 Li pz - 15 2.876819 1 Li px 70 -2.744794 5 Li px - 17 -2.623562 1 Li pz 130 2.517201 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.837872D-02 - MO Center= 1.2D-01, 5.3D-01, 9.9D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.938490 6 Li s 33 7.810613 2 H s - 53 7.790197 4 H s 73 -3.646123 5 Li s - 10 -3.592938 1 Li s 131 -3.155614 7 Li s - 98 -2.884500 6 Li s 127 -2.754281 7 Li s - 43 -2.581670 3 H s 14 -2.177413 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.051693D-02 - MO Center= -2.7D-01, -1.4D+00, -2.4D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.084695 2 H s 53 -10.891252 4 H s - 69 9.282562 5 Li s 127 -9.215316 7 Li s - 13 4.516140 1 Li pz 11 -4.480719 1 Li px - 95 2.435634 6 Li px 97 -2.444739 6 Li pz - 130 2.194521 7 Li pz 70 -2.178331 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.903003D-02 - MO Center= -8.0D-01, -1.4D+00, -2.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.464190 6 Li s 150 -0.758405 8 H s - 73 -0.726907 5 Li s 33 0.679955 2 H s - 145 -0.643453 7 Li dyz 69 0.636436 5 Li s - 43 0.583738 3 H s 84 0.585579 5 Li dxy - 127 -0.557318 7 Li s 25 -0.547929 1 Li dxy - - Vector 62 Occ=0.000000D+00 E= 9.975297D-02 - MO Center= 1.4D-01, -5.9D-01, -3.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.534774 6 Li s 150 -1.759637 8 H s - 131 -1.453241 7 Li s 73 -1.382105 5 Li s - 43 1.342621 3 H s 10 -1.067145 1 Li s - 149 0.988710 8 H s 98 0.802796 6 Li s - 42 -0.766013 3 H s 12 -0.640811 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.251536D-01 - MO Center= -5.1D-02, -1.3D+00, -8.1D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.777422 4 H s 33 5.746788 2 H s - 10 -2.584858 1 Li s 94 -2.415137 6 Li s - 102 -2.288776 6 Li s 98 -1.957307 6 Li s - 95 1.613850 6 Li px 97 1.616747 6 Li pz - 68 -1.580923 5 Li pz 124 -1.548527 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290824D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.483569 2 H s 53 -6.503798 4 H s - 97 -1.471984 6 Li pz 95 1.425665 6 Li px - 13 -1.386478 1 Li pz 11 1.330763 1 Li px - 65 1.258707 5 Li s 123 -1.263017 7 Li s - 68 1.212126 5 Li pz 124 -1.192274 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.421493D-01 - MO Center= -7.1D-01, -1.6D+00, -6.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.715969 1 Li s 53 3.033475 4 H s - 33 2.829129 2 H s 10 -2.023423 1 Li s - 102 -1.610870 6 Li s 131 -1.005092 7 Li s - 98 -0.948560 6 Li s 73 -0.898540 5 Li s - 11 -0.705869 1 Li px 84 -0.708484 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.526214D-01 - MO Center= -6.5D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.478178 6 Li s 73 -1.242587 5 Li s - 131 -1.213964 7 Li s 14 -0.888667 1 Li s - 84 -0.836383 5 Li dxy 145 -0.822991 7 Li dyz - 103 -0.541170 6 Li px 105 -0.532373 6 Li pz - 98 0.431403 6 Li s 86 -0.392821 5 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.774395D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.836812 6 Li s 14 -0.982016 1 Li s - 87 -0.932745 5 Li dyz 142 -0.922957 7 Li dxy - 73 -0.877780 5 Li s 131 -0.849623 7 Li s - 145 0.731927 7 Li dyz 84 0.720916 5 Li dxy - 113 -0.444511 6 Li dxy 71 -0.426713 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.871202D-01 - MO Center= 2.1D-01, -1.1D+00, 1.5D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.038184 6 Li dyz 113 1.005250 6 Li dxy - 87 -0.661108 5 Li dyz 142 0.649219 7 Li dxy - 86 -0.314022 5 Li dyy 85 0.312308 5 Li dxz - 144 0.305049 7 Li dyy 112 -0.300028 6 Li dxx - 117 0.300946 6 Li dzz 143 -0.299576 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 2.003459D-01 - MO Center= -2.6D-01, -1.3D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.262511 7 Li s 69 2.212066 5 Li s - 53 -1.821009 4 H s 33 -1.785043 2 H s - 94 1.525108 6 Li s 14 -1.137497 1 Li s - 143 -1.083408 7 Li dxz 85 -1.040694 5 Li dxz - 10 -0.981244 1 Li s 95 -0.929088 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.135388D-01 - MO Center= -2.7D-01, -1.4D+00, -1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.509711 2 H s 53 12.307506 4 H s - 98 -10.990548 6 Li s 14 -4.944150 1 Li s - 94 -3.867010 6 Li s 102 3.059875 6 Li s - 6 -2.985291 1 Li s 123 -2.590904 7 Li s - 65 -2.534200 5 Li s 69 -2.466397 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237205D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.287163 1 Li s 98 -4.391384 6 Li s - 131 -2.750747 7 Li s 73 -2.181834 5 Li s - 32 1.565041 2 H s 33 1.554250 2 H s - 69 1.420499 5 Li s 52 1.319069 4 H s - 53 1.309601 4 H s 127 1.226629 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309439D-01 - MO Center= -5.8D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.455847 5 Li s 131 -8.980748 7 Li s - 15 -5.600404 1 Li px 17 5.603387 1 Li pz - 74 -1.837287 5 Li px 134 1.783829 7 Li pz - 127 -1.457847 7 Li s 69 1.401907 5 Li s - 52 -1.343095 4 H s 32 1.150844 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.414944D-01 - MO Center= -5.7D-01, -1.5D+00, -5.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.207952 4 H s 33 5.171231 2 H s - 69 2.408331 5 Li s 127 -2.395484 7 Li s - 32 1.537626 2 H s 52 -1.455671 4 H s - 97 -1.190602 6 Li pz 95 1.136915 6 Li px - 72 1.113470 5 Li pz 124 -1.106078 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.656607D-01 - MO Center= -1.4D-01, -1.3D+00, -1.7D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.305835 6 Li s 14 -1.353854 1 Li s - 113 -1.082745 6 Li dxy 116 -1.068631 6 Li dyz - 25 -1.002940 1 Li dxy 28 -0.934686 1 Li dyz - 27 -0.848862 1 Li dyy 26 0.803881 1 Li dxz - 115 -0.723885 6 Li dyy 33 -0.654968 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.752675D-01 - MO Center= -8.3D-01, -1.9D+00, -8.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.166119 4 H s 33 4.117640 2 H s - 52 -2.631063 4 H s 32 2.577485 2 H s - 97 -1.560761 6 Li pz 95 1.402651 6 Li px - 68 1.187954 5 Li pz 9 -1.161886 1 Li pz - 124 -1.159552 7 Li px 29 -1.064073 1 Li dzz - - Vector 76 Occ=0.000000D+00 E= 2.797808D-01 - MO Center= -7.6D-01, -1.5D+00, -7.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.423860 4 H s 33 7.285364 2 H s - 52 -4.608261 4 H s 32 4.524327 2 H s - 97 -2.752171 6 Li pz 95 2.447898 6 Li px - 131 -2.372445 7 Li s 68 2.186646 5 Li pz - 73 2.192269 5 Li s 124 -2.129017 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.883232D-01 - MO Center= -4.0D-01, -1.4D+00, -3.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.979342 2 H s 53 5.952912 4 H s - 32 4.945447 2 H s 52 4.866886 4 H s - 10 -4.669149 1 Li s 94 -4.453441 6 Li s - 123 -3.045968 7 Li s 65 -2.915406 5 Li s - 124 -2.839893 7 Li px 68 -2.768089 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.992533D-01 - MO Center= -6.5D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.168264 1 Li s 102 -11.913857 6 Li s - 10 -4.865630 1 Li s 6 -4.568474 1 Li s - 94 4.506318 6 Li s 7 -3.977416 1 Li px - 95 -3.864403 6 Li px 97 -3.713799 6 Li pz - 9 -3.683483 1 Li pz 73 -3.217340 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157617D-01 - MO Center= -5.4D-01, -1.5D+00, -5.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.215898 4 H s 33 10.110651 2 H s - 69 6.609771 5 Li s 127 -6.622615 7 Li s - 52 -5.301984 4 H s 32 5.203597 2 H s - 123 -4.217463 7 Li s 65 4.162784 5 Li s - 68 3.724089 5 Li pz 97 -3.697633 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426309D-01 - MO Center= -2.6D-01, -2.3D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.496799 1 Li s 73 -5.202636 5 Li s - 131 -5.071676 7 Li s 65 3.491555 5 Li s - 123 3.362694 7 Li s 53 -3.109949 4 H s - 69 2.980384 5 Li s 33 -2.929929 2 H s - 127 2.845321 7 Li s 10 -2.745000 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.578865D-01 - MO Center= -1.8D-01, 2.1D-01, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 7.996769 6 Li s 73 -4.869318 5 Li s - 131 -4.522777 7 Li s 33 -2.542255 2 H s - 53 -2.430015 4 H s 10 -2.123611 1 Li s - 14 1.928509 1 Li s 6 -1.800236 1 Li s - 94 -1.781358 6 Li s 69 1.733377 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.649536D-01 - MO Center= -1.2D-01, 1.0D+00, -1.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.122360 6 Li s 131 -4.714511 7 Li s - 73 -4.548791 5 Li s 33 3.962956 2 H s - 53 3.914228 4 H s 14 -3.380686 1 Li s - 98 -2.506650 6 Li s 103 -2.141715 6 Li px - 105 -2.106132 6 Li pz 149 1.224283 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.746399D-01 - MO Center= -3.8D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.270821 1 Li s 131 -3.404709 7 Li s - 73 -3.241036 5 Li s 94 -2.894901 6 Li s - 98 -1.859500 6 Li s 10 1.510666 1 Li s - 102 1.443123 6 Li s 115 1.326159 6 Li dyy - 66 -1.204570 5 Li px 126 -1.198521 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.817605D-01 - MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.315232 5 Li s 131 -12.237062 7 Li s - 33 5.604892 2 H s 53 -5.583105 4 H s - 17 5.293065 1 Li pz 15 -5.233689 1 Li px - 123 2.419934 7 Li s 65 -2.369328 5 Li s - 32 2.214733 2 H s 52 -2.173966 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880796D-01 - MO Center= 2.0D-01, -9.8D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.132139 6 Li s 96 1.037816 6 Li py - 92 -0.899492 6 Li py 100 -0.648829 6 Li py - 125 0.581593 7 Li py 67 0.563344 5 Li py - 121 -0.523058 7 Li py 63 -0.511820 5 Li py - 95 -0.412814 6 Li px 131 0.402290 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.902105D-01 - MO Center= -6.8D-01, -1.4D+00, -2.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.880111 6 Li s 14 -2.547680 1 Li s - 53 -1.325962 4 H s 94 -1.271733 6 Li s - 126 1.097357 7 Li pz 66 1.022490 5 Li px - 33 -0.943507 2 H s 17 -0.821614 1 Li pz - 15 -0.697214 1 Li px 115 0.682980 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.936416D-01 - MO Center= 2.3D-01, -1.1D+00, -9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.489022 2 H s 53 -2.212203 4 H s - 73 1.170589 5 Li s 131 -1.062085 7 Li s - 13 -0.962773 1 Li pz 11 0.842151 1 Li px - 51 -0.730938 4 H s 31 0.708208 2 H s - 88 0.711618 5 Li dzz 101 -0.708450 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.095349D-01 - MO Center= -2.0D+00, -1.3D+00, 1.3D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.170642 7 Li py 53 1.047132 4 H s - 121 -0.984274 7 Li py 97 0.833535 6 Li pz - 129 -0.837601 7 Li py 33 0.823233 2 H s - 95 0.705826 6 Li px 92 0.623342 6 Li py - 124 -0.610619 7 Li px 25 0.600141 1 Li dxy - - Vector 89 Occ=0.000000D+00 E= 4.099339D-01 - MO Center= 1.2D+00, -1.4D+00, -2.2D+00, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.232483 5 Li py 63 -1.018485 5 Li py - 33 0.995840 2 H s 71 -0.845185 5 Li py - 95 0.779096 6 Li px 53 0.675897 4 H s - 28 0.635602 1 Li dyz 68 -0.571998 5 Li pz - 97 0.551084 6 Li pz 92 0.486589 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.137710D-01 - MO Center= 1.5D-01, -1.2D+00, 8.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.327860 2 H s 53 4.130828 4 H s - 26 3.084861 1 Li dxz 95 2.858692 6 Li px - 97 2.684601 6 Li pz 9 2.501309 1 Li pz - 112 -2.504840 6 Li dxx 7 2.446174 1 Li px - 117 -2.426987 6 Li dzz 102 -2.379584 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322982D-01 - MO Center= -1.7D-01, -1.3D+00, -2.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.970270 4 H s 33 -5.299325 2 H s - 97 3.254409 6 Li pz 95 -2.928216 6 Li px - 52 2.880557 4 H s 32 -2.667451 2 H s - 69 -2.572992 5 Li s 131 -2.538422 7 Li s - 73 2.489674 5 Li s 127 2.441086 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471365D-01 - MO Center= -5.2D-01, -8.1D-01, -5.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.939659 2 H s 53 6.463113 4 H s - 98 -4.202575 6 Li s 26 -3.998081 1 Li dxz - 124 -3.253606 7 Li px 68 -3.225983 5 Li pz - 88 -2.973527 5 Li dzz 141 -2.966538 7 Li dxx - 32 2.645956 2 H s 102 2.629773 6 Li s - - Vector 93 Occ=0.000000D+00 E= 4.529992D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.715427 1 Li py 33 -1.462950 2 H s - 53 -1.376147 4 H s 4 -1.202750 1 Li py - 12 -1.149469 1 Li py 98 0.952548 6 Li s - 124 0.757199 7 Li px 68 0.752879 5 Li pz - 16 0.732703 1 Li py 26 0.650595 1 Li dxz - - Vector 94 Occ=0.000000D+00 E= 4.595073D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.524563 7 Li s 73 1.510722 5 Li s - 7 0.815530 1 Li px 9 -0.805413 1 Li pz - 52 -0.689197 4 H s 32 0.594932 2 H s - 49 0.403008 3 H pz 156 0.400860 8 H pz - 47 -0.395904 3 H px 154 -0.393844 8 H px - - Vector 95 Occ=0.000000D+00 E= 4.735679D-01 - MO Center= -9.4D-01, -1.6D+00, -8.6D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.035400 5 Li s 131 -6.935499 7 Li s - 52 5.323649 4 H s 32 -5.261132 2 H s - 53 5.103116 4 H s 69 -5.076917 5 Li s - 127 4.923203 7 Li s 33 -4.799729 2 H s - 9 4.252085 1 Li pz 7 -3.932326 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.906748D-01 - MO Center= -2.2D-01, -8.1D-02, -2.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.276416 1 Li dxx 29 3.176612 1 Li dzz - 95 2.592224 6 Li px 7 2.562340 1 Li px - 97 2.234739 6 Li pz 102 2.203779 6 Li s - 9 2.083019 1 Li pz 33 2.018966 2 H s - 6 -1.938941 1 Li s 112 -1.928461 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.110243D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.596927 6 Li s 53 -5.373327 4 H s - 33 -5.141755 2 H s 94 2.456961 6 Li s - 99 -1.771654 6 Li px 68 1.733013 5 Li pz - 101 -1.739457 6 Li pz 124 1.700038 7 Li px - 88 1.615399 5 Li dzz 141 1.615332 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781707D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436838 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.780948D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586971 5 Li s 61 0.436805 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771857D+00 - MO Center= 8.7D-01, -7.1D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434274 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751648D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587407 1 Li s 2 0.432855 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418567D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246541 3 H s 148 0.247092 8 H s - 102 0.205109 6 Li s 42 0.193314 3 H s - 149 0.184897 8 H s 40 0.182060 3 H s - 147 0.181837 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898757D-01 - MO Center= -1.0D-01, -1.3D+00, -7.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350455 2 H s 52 0.345504 4 H s - 31 0.166783 2 H s 51 0.164290 4 H s - 6 0.162728 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628333D-01 - MO Center= -7.1D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.373710 4 H s 32 0.368103 2 H s - 51 -0.186798 4 H s 31 0.184617 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580402D-01 - MO Center= -1.6D+00, -1.7D+00, -3.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.504445 7 Li s 123 0.462321 7 Li s - 69 0.411353 5 Li s 65 0.368700 5 Li s - 102 -0.320973 6 Li s 131 0.256865 7 Li s - 33 -0.238054 2 H s 124 -0.200179 7 Li px - 53 -0.183403 4 H s 68 -0.156722 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549723D-01 - MO Center= -2.6D-01, -1.7D+00, -1.5D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.554674 5 Li s 131 -0.503306 7 Li s - 65 0.458830 5 Li s 69 0.449948 5 Li s - 123 -0.368825 7 Li s 127 -0.350903 7 Li s - 53 -0.251660 4 H s 17 0.241479 1 Li pz - 15 -0.229816 1 Li px 68 -0.226265 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.443894D-01 - MO Center= 1.5D+00, -4.9D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.647052 6 Li s 14 -0.557760 1 Li s - 102 0.348522 6 Li s 94 0.322080 6 Li s - 6 -0.197277 1 Li s 10 -0.190933 1 Li s - 101 0.169411 6 Li pz 99 0.166647 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249859D-01 - MO Center= -2.6D-01, -1.8D+00, -2.0D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.515548 6 Li s 14 -0.434460 1 Li s - 100 0.320255 6 Li py 98 -0.317056 6 Li s - 33 0.213677 2 H s 53 0.214636 4 H s - 129 0.198394 7 Li py 71 0.189860 5 Li py - 10 -0.185210 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225173D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986549 1 Li s 10 0.938364 1 Li s - 73 -0.430367 5 Li s 131 -0.409846 7 Li s - 33 -0.224691 2 H s 53 -0.222219 4 H s - 6 0.181845 1 Li s 130 -0.181300 7 Li pz - 70 -0.177540 5 Li px 100 0.157044 6 Li py - - Vector 13 Occ=0.000000D+00 E=-1.081342D-01 - MO Center= 1.0D-01, -1.1D+00, 1.0D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.602996 2 H s 53 -0.583632 4 H s - 101 -0.460129 6 Li pz 99 0.453527 6 Li px - 73 -0.327648 5 Li s 131 0.323395 7 Li s - 70 0.306740 5 Li px 130 -0.307321 7 Li pz - 105 -0.197347 6 Li pz 103 0.193045 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036199D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.462634 7 Li py 71 0.456224 5 Li py - 131 -0.211780 7 Li s 73 0.195975 5 Li s - 125 -0.180890 7 Li py 67 0.179657 5 Li py - 70 -0.163746 5 Li px 130 0.162257 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.955713D-02 - MO Center= 1.4D-01, -6.2D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.324601 6 Li s 53 -1.486542 4 H s - 33 -1.477489 2 H s 14 -0.863699 1 Li s - 98 0.859734 6 Li s 100 -0.658456 6 Li py - 43 0.628512 3 H s 150 -0.579003 8 H s - 127 0.547144 7 Li s 69 0.528892 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.540300D-02 - MO Center= 5.0D-01, -8.8D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.609486 1 Li s 102 -1.113522 6 Li s - 98 1.032628 6 Li s 100 -0.961814 6 Li py - 73 -0.406472 5 Li s 131 -0.390129 7 Li s - 12 0.388023 1 Li py 104 -0.346284 6 Li py - 10 -0.341651 1 Li s 150 -0.318719 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.684644D-02 - MO Center= 4.0D-01, -8.8D-01, 4.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.580007 5 Li s 131 -2.223159 7 Li s - 33 1.485530 2 H s 53 -1.403658 4 H s - 15 -1.197822 1 Li px 17 1.118086 1 Li pz - 99 0.859070 6 Li px 101 -0.800831 6 Li pz - 74 -0.665920 5 Li px 134 0.633220 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.651623D-02 - MO Center= 9.8D-02, 1.0D-01, 1.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.766440 1 Li s 131 -2.779557 7 Li s - 73 -2.535568 5 Li s 43 1.048201 3 H s - 150 -1.029375 8 H s 17 0.793393 1 Li pz - 98 0.719556 6 Li s 53 -0.703653 4 H s - 15 0.666922 1 Li px 132 -0.613353 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.106592D-02 - MO Center= 7.4D-02, 4.0D-01, 4.5D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.036373 6 Li s 131 -1.568136 7 Li s - 73 -1.558576 5 Li s 14 0.754657 1 Li s - 98 -0.672912 6 Li s 12 -0.661238 1 Li py - 150 0.620893 8 H s 16 -0.502309 1 Li py - 76 -0.482976 5 Li pz 132 -0.484667 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.708390D-02 - MO Center= 9.6D-01, -3.4D-01, 9.3D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.200331 6 Li s 131 -0.992233 7 Li s - 73 -0.968867 5 Li s 12 0.921400 1 Li py - 98 -0.868280 6 Li s 150 0.758084 8 H s - 14 0.632388 1 Li s 43 -0.566107 3 H s - 16 0.522148 1 Li py 71 -0.462210 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.099293D-02 - MO Center= 7.9D-02, -1.4D+00, 9.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.174350 1 Li s 102 -3.379496 6 Li s - 53 -1.700994 4 H s 33 -1.689598 2 H s - 98 1.559115 6 Li s 43 -1.289533 3 H s - 150 1.057738 8 H s 103 0.758169 6 Li px - 105 0.754085 6 Li pz 15 0.721498 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.597531D-02 - MO Center= 2.0D-01, -8.4D-01, 4.8D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.769354 7 Li s 73 7.628599 5 Li s - 103 -1.770191 6 Li px 105 1.755031 6 Li pz - 76 1.589196 5 Li pz 132 -1.594776 7 Li px - 69 1.527943 5 Li s 127 -1.490946 7 Li s - 17 1.437583 1 Li pz 15 -1.409726 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430102D-02 - MO Center= -1.5D+00, -1.8D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.442241 5 Li s 14 -1.477160 1 Li s - 131 1.419685 7 Li s 102 -1.380859 6 Li s - 15 -0.579270 1 Li px 127 -0.510419 7 Li s - 65 -0.348577 5 Li s 33 0.338772 2 H s - 10 0.330211 1 Li s 123 -0.329657 7 Li s - - Vector 24 Occ=0.000000D+00 E=-4.964332D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.414194 7 Li s 73 9.328111 5 Li s - 15 -2.832234 1 Li px 17 2.793775 1 Li pz - 76 2.209924 5 Li pz 132 -2.196816 7 Li px - 127 -1.803462 7 Li s 69 1.752472 5 Li s - 134 1.615535 7 Li pz 74 -1.517332 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.905471D-02 - MO Center= -7.6D-01, -8.3D-01, -7.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.688990 1 Li s 102 -5.095814 6 Li s - 150 1.706642 8 H s 43 -1.612597 3 H s - 10 -1.197093 1 Li s 17 0.990717 1 Li pz - 15 0.880158 1 Li px 104 0.868316 6 Li py - 105 0.688926 6 Li pz 103 0.652625 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.641761D-02 - MO Center= -7.7D-02, -6.6D-01, 1.4D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.054195 1 Li s 102 -8.511126 6 Li s - 131 -8.390033 7 Li s 73 -3.667665 5 Li s - 10 3.529142 1 Li s 17 2.852883 1 Li pz - 150 2.028173 8 H s 134 1.911098 7 Li pz - 43 -1.889722 3 H s 132 -1.460721 7 Li px - - Vector 27 Occ=0.000000D+00 E=-4.605032D-02 - MO Center= 7.1D-01, -1.3D+00, 1.9D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.754368 5 Li s 131 -17.861462 7 Li s - 15 -6.647202 1 Li px 17 6.223343 1 Li pz - 74 -3.248018 5 Li px 14 -2.822604 1 Li s - 134 2.819850 7 Li pz 76 2.794325 5 Li pz - 103 -2.566476 6 Li px 105 2.392347 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.309870D-02 - MO Center= -8.8D-01, -1.2D+00, -7.1D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.303091 5 Li s 131 -7.266049 7 Li s - 15 -2.905376 1 Li px 17 2.803414 1 Li pz - 74 -1.669252 5 Li px 134 1.674478 7 Li pz - 133 -0.938479 7 Li py 75 0.869697 5 Li py - 76 0.703646 5 Li pz 132 -0.676537 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.135517D-02 - MO Center= -5.0D-01, 2.7D-01, -6.0D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.803068 1 Li s 102 -27.196432 6 Li s - 103 4.886173 6 Li px 105 4.816461 6 Li pz - 10 4.024890 1 Li s 15 3.607548 1 Li px - 17 3.589978 1 Li pz 16 3.260159 1 Li py - 98 -2.638721 6 Li s 11 1.528158 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.698560D-02 - MO Center= 3.4D-01, -3.5D-01, 3.2D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.303950 1 Li s 73 -10.800022 5 Li s - 131 -10.660685 7 Li s 102 -7.722418 6 Li s - 10 3.899599 1 Li s 15 2.306620 1 Li px - 17 2.248642 1 Li pz 76 -2.103865 5 Li pz - 132 -2.061027 7 Li px 103 1.968116 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.470369D-02 - MO Center= -5.8D-01, -2.7D+00, -6.1D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -27.627873 6 Li s 14 26.288485 1 Li s - 98 -5.841092 6 Li s 15 4.397583 1 Li px - 17 4.020192 1 Li pz 103 3.684476 6 Li px - 105 3.612992 6 Li pz 104 3.507238 6 Li py - 16 2.401802 1 Li py 10 2.170516 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.239576D-02 - MO Center= -9.8D-01, -1.8D+00, -9.5D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.557879 6 Li s 73 -13.037042 5 Li s - 131 -12.480170 7 Li s 14 6.418004 1 Li s - 76 -4.510353 5 Li pz 132 -4.450330 7 Li px - 103 -2.733491 6 Li px 105 -2.635545 6 Li pz - 104 -1.807884 6 Li py 98 -1.481421 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.825847D-02 - MO Center= -6.8D-01, -1.5D+00, -7.5D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.928716 1 Li s 102 -7.482961 6 Li s - 16 -3.552181 1 Li py 75 2.573146 5 Li py - 133 2.538407 7 Li py 15 2.516704 1 Li px - 17 2.382062 1 Li pz 73 -1.773482 5 Li s - 131 -1.571197 7 Li s 103 1.375246 6 Li px - - Vector 34 Occ=0.000000D+00 E=-2.748934D-02 - MO Center= 8.1D-01, -8.4D-01, 8.3D-01, r^2= 8.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.294324 7 Li s 73 7.982303 5 Li s - 17 6.845495 1 Li pz 15 -6.673936 1 Li px - 105 -4.715775 6 Li pz 103 4.661868 6 Li px - 134 4.226639 7 Li pz 74 -4.155634 5 Li px - 33 -1.643781 2 H s 53 1.568477 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.604086D-02 - MO Center= 1.2D+00, -5.7D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.044269 6 Li s 14 -11.203459 1 Li s - 98 -7.453931 6 Li s 73 -5.868035 5 Li s - 131 4.728410 7 Li s 33 4.507654 2 H s - 53 4.171256 4 H s 105 -3.632284 6 Li pz - 10 3.519231 1 Li s 17 -3.426498 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.563015D-02 - MO Center= -1.4D+00, -2.4D+00, -2.0D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.653986 5 Li s 131 -51.488820 7 Li s - 15 -20.632381 1 Li px 17 20.686630 1 Li pz - 134 8.111339 7 Li pz 74 -7.997707 5 Li px - 76 7.943554 5 Li pz 132 -7.741838 7 Li px - 103 -3.745247 6 Li px 105 3.109974 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.381842D-02 - MO Center= -5.4D-02, -1.5D+00, 4.2D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.130060 1 Li s 131 -19.552929 7 Li s - 73 -19.057148 5 Li s 134 4.957751 7 Li pz - 74 4.770560 5 Li px 102 -4.420936 6 Li s - 10 -4.282337 1 Li s 76 -3.542132 5 Li pz - 132 -3.474660 7 Li px 17 2.477677 1 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.206626D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.334842 6 Li s 73 -18.498203 5 Li s - 131 -17.479633 7 Li s 14 10.743280 1 Li s - 74 4.607807 5 Li px 134 4.471786 7 Li pz - 103 -4.183328 6 Li px 105 -4.137913 6 Li pz - 17 -3.642462 1 Li pz 10 3.463870 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.827856D-02 - MO Center= -1.0D+00, -1.9D+00, -1.2D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.441495 5 Li s 131 -76.923734 7 Li s - 17 40.645287 1 Li pz 15 -40.044943 1 Li px - 74 -15.035981 5 Li px 134 14.914431 7 Li pz - 76 6.475978 5 Li pz 132 -6.092725 7 Li px - 75 -2.929298 5 Li py 133 2.830216 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.099097D-02 - MO Center= -1.1D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.601800 7 Li s 73 24.369552 5 Li s - 17 13.572058 1 Li pz 15 -13.290720 1 Li px - 69 6.049084 5 Li s 127 -5.894868 7 Li s - 13 4.698050 1 Li pz 11 -4.661306 1 Li px - 134 3.703365 7 Li pz 74 -3.588328 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.325637D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.434327 1 Li s 73 -15.241844 5 Li s - 131 -13.641174 7 Li s 98 5.962823 6 Li s - 10 -4.502595 1 Li s 15 3.283388 1 Li px - 102 -3.279425 6 Li s 74 3.054777 5 Li px - 76 -3.032762 5 Li pz 132 -2.839187 7 Li px - - Vector 42 Occ=0.000000D+00 E=-1.043273D-03 - MO Center= -1.3D-01, -2.2D+00, -6.9D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.487686 1 Li s 73 -3.286295 5 Li s - 131 -2.948236 7 Li s 16 1.446116 1 Li py - 98 0.960263 6 Li s 12 -0.803372 1 Li py - 104 0.774384 6 Li py 74 0.714056 5 Li px - 100 -0.684893 6 Li py 129 -0.650240 7 Li py - - Vector 43 Occ=0.000000D+00 E= 8.429370D-03 - MO Center= -9.5D-01, -9.0D-01, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.325080 1 Li s 102 -9.580040 6 Li s - 10 3.696215 1 Li s 98 2.473036 6 Li s - 33 -2.054533 2 H s 53 -2.041807 4 H s - 73 -2.038301 5 Li s 105 1.754221 6 Li pz - 131 -1.751407 7 Li s 103 1.627246 6 Li px - - Vector 44 Occ=0.000000D+00 E= 1.248367D-02 - MO Center= -7.3D-01, -1.8D+00, -6.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -2.312929 7 Li s 73 2.277659 5 Li s - 17 1.413963 1 Li pz 129 1.395799 7 Li py - 71 -1.360107 5 Li py 15 -1.315449 1 Li px - 125 -0.921663 7 Li py 67 0.913051 5 Li py - 133 -0.793109 7 Li py 75 0.750380 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.302640D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.116975 5 Li s 131 -16.048409 7 Li s - 17 12.786182 1 Li pz 15 -12.193686 1 Li px - 134 3.639688 7 Li pz 74 -3.592573 5 Li px - 103 3.445763 6 Li px 69 3.164959 5 Li s - 127 -3.131656 7 Li s 105 -3.023567 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.509765D-02 - MO Center= 1.4D-01, 2.2D-01, 1.7D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.484185 1 Li s 102 -18.809112 6 Li s - 73 -7.936951 5 Li s 131 -7.744732 7 Li s - 98 -4.434553 6 Li s 15 4.003085 1 Li px - 17 3.763260 1 Li pz 105 3.644660 6 Li pz - 103 3.582674 6 Li px 127 3.461814 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.835658D-02 - MO Center= 6.0D-02, 5.5D-01, 1.1D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 22.946172 6 Li s 131 -21.796335 7 Li s - 14 20.795293 1 Li s 73 -20.866586 5 Li s - 132 -4.561774 7 Li px 76 -4.484261 5 Li pz - 10 -3.397854 1 Li s 134 3.306227 7 Li pz - 103 -3.254672 6 Li px 74 3.097249 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.157079D-02 - MO Center= -6.1D-01, -1.5D+00, -7.4D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 42.254312 6 Li s 14 -31.604789 1 Li s - 98 -8.564934 6 Li s 105 -6.476351 6 Li pz - 103 -6.379349 6 Li px 10 5.746305 1 Li s - 73 -5.734511 5 Li s 131 -5.297237 7 Li s - 15 -5.192807 1 Li px 17 -5.110625 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.702050D-02 - MO Center= 1.9D-01, -1.4D+00, 8.9D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.992996 6 Li s 131 -7.386022 7 Li s - 73 -6.246138 5 Li s 103 -2.094016 6 Li px - 104 -2.069166 6 Li py 105 -2.059663 6 Li pz - 132 -1.858369 7 Li px 14 -1.839953 1 Li s - 76 -1.755862 5 Li pz 16 -1.449987 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.948747D-02 - MO Center= -4.2D-01, -1.5D+00, -5.3D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.447100 5 Li s 131 -25.748363 7 Li s - 15 -9.680622 1 Li px 17 9.694224 1 Li pz - 69 -5.209100 5 Li s 127 5.129922 7 Li s - 76 4.255123 5 Li pz 132 -4.088409 7 Li px - 74 -3.218440 5 Li px 134 3.192814 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.154879D-02 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.630829 5 Li s 131 -44.863089 7 Li s - 17 22.188205 1 Li pz 15 -21.864769 1 Li px - 74 -8.540763 5 Li px 134 8.549053 7 Li pz - 69 -7.803604 5 Li s 127 7.783624 7 Li s - 13 -6.430241 1 Li pz 11 6.383154 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.113077D-02 - MO Center= -6.2D-01, -1.9D+00, -6.4D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.405909 1 Li s 12 2.376326 1 Li py - 16 -2.029042 1 Li py 73 -1.780647 5 Li s - 131 -1.656024 7 Li s 8 -1.285461 1 Li py - 75 0.918863 5 Li py 133 0.904170 7 Li py - 71 -0.853514 5 Li py 129 -0.837681 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.430783D-02 - MO Center= -1.7D+00, -1.9D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.759188 1 Li s 73 -14.512063 5 Li s - 131 -13.742157 7 Li s 10 -5.137485 1 Li s - 98 -4.938255 6 Li s 74 3.596460 5 Li px - 134 3.492701 7 Li pz 33 3.408953 2 H s - 53 3.315765 4 H s 69 2.796318 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.284118D-02 - MO Center= -1.7D-01, -1.7D+00, -1.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.712533 5 Li s 131 -4.700536 7 Li s - 53 -4.178632 4 H s 33 3.889613 2 H s - 17 2.599814 1 Li pz 15 -2.557819 1 Li px - 69 2.025378 5 Li s 127 -1.859424 7 Li s - 134 0.760309 7 Li pz 72 0.754799 5 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.703004D-02 - MO Center= -1.1D-01, -1.3D+00, 7.1D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -10.188958 6 Li s 33 9.407889 2 H s - 53 8.677277 4 H s 10 8.430024 1 Li s - 14 -8.162059 1 Li s 73 5.539262 5 Li s - 127 -4.891330 7 Li s 131 4.776802 7 Li s - 69 -4.381749 5 Li s 99 2.752660 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.044744D-02 - MO Center= -3.7D-01, -1.2D+00, -4.8D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.041903 4 H s 73 10.641432 5 Li s - 131 -10.624796 7 Li s 33 10.565030 2 H s - 17 6.571786 1 Li pz 15 -6.472291 1 Li px - 69 6.193283 5 Li s 127 -5.930367 7 Li s - 72 2.419478 5 Li pz 128 -2.321018 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.123018D-02 - MO Center= -3.4D-01, 1.4D-01, -3.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.437793 2 H s 53 7.353038 4 H s - 10 -3.442226 1 Li s 14 2.707470 1 Li s - 69 -2.470050 5 Li s 127 -2.435239 7 Li s - 150 -2.052672 8 H s 43 2.027953 3 H s - 98 -1.710954 6 Li s 13 -1.701278 1 Li pz - - Vector 58 Occ=0.000000D+00 E= 7.605548D-02 - MO Center= 3.0D-01, 1.1D+00, 3.1D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.704986 6 Li s 33 6.953459 2 H s - 53 6.843821 4 H s 131 -3.984077 7 Li s - 73 -3.578057 5 Li s 10 -2.903043 1 Li s - 43 -2.893031 3 H s 98 -2.536561 6 Li s - 69 -2.422643 5 Li s 127 -2.377702 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.434960D-02 - MO Center= -5.3D-01, -1.5D+00, -5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.836873 4 H s 33 6.715604 2 H s - 73 5.842218 5 Li s 131 -5.510221 7 Li s - 17 2.806461 1 Li pz 15 -2.784476 1 Li px - 123 -1.482786 7 Li s 65 1.472697 5 Li s - 68 1.476356 5 Li pz 124 -1.479767 7 Li px - - Vector 60 Occ=0.000000D+00 E= 9.201066D-02 - MO Center= -3.1D-01, -1.4D+00, -3.1D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.211487 5 Li s 127 -10.114200 7 Li s - 33 7.688237 2 H s 53 -7.480062 4 H s - 13 6.206990 1 Li pz 11 -6.141238 1 Li px - 73 -5.305271 5 Li s 131 5.261047 7 Li s - 70 -2.967999 5 Li px 130 2.972579 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.412717D-02 - MO Center= -9.8D-03, 2.0D-01, -4.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.630431 6 Li s 150 -2.461772 8 H s - 43 2.009720 3 H s 73 -1.778473 5 Li s - 98 1.598870 6 Li s 131 -1.493935 7 Li s - 149 1.426080 8 H s 42 -1.205108 3 H s - 10 -1.171519 1 Li s 53 -0.930881 4 H s - - Vector 62 Occ=0.000000D+00 E= 1.007946D-01 - MO Center= -8.0D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.763823 7 Li dyz 84 0.739946 5 Li dxy - 69 0.657954 5 Li s 127 -0.648803 7 Li s - 33 0.520352 2 H s 53 -0.503975 4 H s - 13 0.409005 1 Li pz 11 -0.403330 1 Li px - 28 0.370904 1 Li dyz 25 -0.366647 1 Li dxy - - Vector 63 Occ=0.000000D+00 E= 1.262448D-01 - MO Center= 5.4D-02, -1.2D+00, 3.6D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.884833 2 H s 53 -3.877263 4 H s - 10 3.695987 1 Li s 94 1.957599 6 Li s - 102 1.768358 6 Li s 14 -1.434207 1 Li s - 95 -1.426163 6 Li px 97 -1.432860 6 Li pz - 68 1.212645 5 Li pz 124 1.179190 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338372D-01 - MO Center= -6.8D-01, -1.5D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 4.539299 4 H s 33 -4.013102 2 H s - 11 -2.635969 1 Li px 13 2.583805 1 Li pz - 127 -2.223607 7 Li s 69 2.180066 5 Li s - 130 1.091179 7 Li pz 70 -1.081723 5 Li px - 65 -1.033837 5 Li s 123 0.966143 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400115D-01 - MO Center= -5.7D-01, -1.7D+00, -9.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.957951 2 H s 53 3.643063 4 H s - 10 -2.257594 1 Li s 14 1.386910 1 Li s - 13 -1.051644 1 Li pz 69 -1.006371 5 Li s - 98 -1.010899 6 Li s 94 -1.002349 6 Li s - 84 -0.872775 5 Li dxy 145 -0.784683 7 Li dyz - - Vector 66 Occ=0.000000D+00 E= 1.439176D-01 - MO Center= -7.4D-01, -1.6D+00, -8.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.914948 6 Li s 73 -1.400459 5 Li s - 131 -1.378858 7 Li s 14 -1.017371 1 Li s - 33 -0.859221 2 H s 53 -0.858284 4 H s - 84 -0.707260 5 Li dxy 145 -0.697988 7 Li dyz - 98 0.618009 6 Li s 103 -0.606438 6 Li px - - Vector 67 Occ=0.000000D+00 E= 1.672291D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.522437 6 Li s 87 -0.895644 5 Li dyz - 142 -0.885105 7 Li dxy 73 -0.849637 5 Li s - 131 -0.831936 7 Li s 145 0.776736 7 Li dyz - 84 0.764821 5 Li dxy 14 -0.716160 1 Li s - 43 -0.431664 3 H s 113 -0.416165 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834789D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064524 6 Li dyz 113 1.039543 6 Li dxy - 87 -0.660519 5 Li dyz 142 0.647414 7 Li dxy - 112 -0.322991 6 Li dxx 117 0.323281 6 Li dzz - 86 -0.289373 5 Li dyy 144 0.287342 7 Li dyy - 85 0.279458 5 Li dxz 143 -0.266925 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.982528D-01 - MO Center= -2.9D-01, -1.3D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.421575 6 Li s 33 -2.457313 2 H s - 53 -2.341865 4 H s 102 -1.616854 6 Li s - 127 -1.522021 7 Li s 69 -1.485581 5 Li s - 99 -1.335969 6 Li px 101 -1.303829 6 Li pz - 14 1.250324 1 Li s 85 1.130169 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.139602D-01 - MO Center= -2.7D-01, -1.4D+00, -2.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.359510 2 H s 53 12.121121 4 H s - 98 -9.245966 6 Li s 14 -5.525844 1 Li s - 94 -3.936548 6 Li s 127 -3.400848 7 Li s - 69 -3.378562 5 Li s 6 -2.829532 1 Li s - 123 -2.602415 7 Li s 65 -2.525167 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.241999D-01 - MO Center= 3.2D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.615914 6 Li s 14 -4.524516 1 Li s - 33 -3.093532 2 H s 53 -2.862409 4 H s - 73 2.277191 5 Li s 131 2.223111 7 Li s - 32 -1.626036 2 H s 52 -1.498599 4 H s - 114 -1.249245 6 Li dxz 94 1.219403 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346312D-01 - MO Center= -2.7D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.345229 5 Li s 131 -6.158386 7 Li s - 17 4.581017 1 Li pz 15 -4.515950 1 Li px - 69 2.844555 5 Li s 127 -2.815321 7 Li s - 33 2.314598 2 H s 53 -2.294155 4 H s - 52 -1.571360 4 H s 32 1.520941 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.456916D-01 - MO Center= -9.2D-01, -1.8D+00, -9.2D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.725062 4 H s 33 6.571525 2 H s - 73 -5.110500 5 Li s 131 5.034139 7 Li s - 69 2.794027 5 Li s 127 -2.796185 7 Li s - 32 2.026762 2 H s 15 2.007518 1 Li px - 17 -1.993132 1 Li pz 52 -1.933071 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.541831D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.405158 6 Li s 14 -1.297505 1 Li s - 113 -1.041422 6 Li dxy 116 -1.030873 6 Li dyz - 25 -1.005977 1 Li dxy 28 -1.002202 1 Li dyz - 26 0.848205 1 Li dxz 27 -0.847325 1 Li dyy - 115 -0.784778 6 Li dyy 96 0.659290 6 Li py - - Vector 75 Occ=0.000000D+00 E= 2.765065D-01 - MO Center= -6.6D-02, -1.2D+00, -1.8D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.934146 1 Li s 53 -5.719791 4 H s - 94 5.319444 6 Li s 52 -5.239988 4 H s - 33 -4.755085 2 H s 32 -4.680485 2 H s - 102 -3.499906 6 Li s 97 -3.458277 6 Li pz - 68 3.364492 5 Li pz 65 3.215374 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.774799D-01 - MO Center= -9.7D-01, -1.8D+00, -9.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.296215 2 H s 53 -3.554670 4 H s - 32 2.926160 2 H s 52 -2.226549 4 H s - 95 1.631498 6 Li px 127 -1.544850 7 Li s - 124 -1.517053 7 Li px 123 -1.379134 7 Li s - 97 -1.271408 6 Li pz 69 1.193479 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.814928D-01 - MO Center= -8.7D-01, -1.7D+00, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 8.416787 2 H s 53 -8.269232 4 H s - 32 5.369490 2 H s 52 -5.214728 4 H s - 97 -3.116988 6 Li pz 127 -3.085545 7 Li s - 69 3.000738 5 Li s 95 2.959482 6 Li px - 124 -2.873072 7 Li px 68 2.767988 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.998253D-01 - MO Center= -3.9D-01, -1.4D+00, -4.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.780483 1 Li s 102 -11.787417 6 Li s - 10 -5.575909 1 Li s 6 -4.814082 1 Li s - 7 -3.826041 1 Li px 9 -3.593965 1 Li pz - 95 -3.051594 6 Li px 94 3.016644 6 Li s - 97 -2.846547 6 Li pz 53 2.731149 4 H s - - Vector 79 Occ=0.000000D+00 E= 3.125248D-01 - MO Center= -6.5D-01, -1.6D+00, -5.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.802453 4 H s 33 6.765077 2 H s - 69 6.026827 5 Li s 127 -6.039592 7 Li s - 131 5.488422 7 Li s 73 -5.243981 5 Li s - 123 -3.642170 7 Li s 65 3.603050 5 Li s - 52 -3.397187 4 H s 32 3.343786 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316198D-01 - MO Center= -3.0D-01, -7.7D-01, -4.1D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.528969 1 Li s 73 -6.530447 5 Li s - 131 -6.265875 7 Li s 10 -2.703824 1 Li s - 65 2.555824 5 Li s 123 2.406843 7 Li s - 26 1.987343 1 Li dxz 69 1.862825 5 Li s - 102 1.869749 6 Li s 127 1.727960 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.611682D-01 - MO Center= 4.2D-01, 2.7D+00, 4.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.752314 6 Li s 131 -4.906499 7 Li s - 73 -4.694365 5 Li s 14 -4.400245 1 Li s - 33 4.205883 2 H s 53 4.193036 4 H s - 98 -3.068686 6 Li s 103 -2.429881 6 Li px - 105 -2.378641 6 Li pz 42 1.522809 3 H s - - Vector 82 Occ=0.000000D+00 E= 3.618477D-01 - MO Center= -4.2D-01, -1.1D+00, -2.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.898716 5 Li s 102 -3.468879 6 Li s - 14 -2.283010 1 Li s 33 2.147695 2 H s - 131 1.624323 7 Li s 10 1.273621 1 Li s - 6 1.176149 1 Li s 127 -1.107632 7 Li s - 69 -0.984891 5 Li s 53 0.879424 4 H s - - Vector 83 Occ=0.000000D+00 E= 3.626808D-01 - MO Center= -3.7D-01, -9.5D-01, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.813157 5 Li s 33 4.718232 2 H s - 14 -4.155063 1 Li s 102 -3.350834 6 Li s - 10 1.883897 1 Li s 127 -1.846246 7 Li s - 6 1.809110 1 Li s 69 -1.491291 5 Li s - 17 1.455659 1 Li pz 112 -1.403996 6 Li dxx - - Vector 84 Occ=0.000000D+00 E= 3.639616D-01 - MO Center= -3.0D-01, -1.3D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 13.732711 7 Li s 73 -11.622848 5 Li s - 53 8.281098 4 H s 33 -6.670894 2 H s - 17 -5.706743 1 Li pz 15 5.628605 1 Li px - 52 3.172052 4 H s 32 -3.028389 2 H s - 97 2.513620 6 Li pz 95 -2.434466 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715401D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.543871 1 Li s 10 2.421494 1 Li s - 94 -2.422717 6 Li s 98 -2.037006 6 Li s - 102 -2.002864 6 Li s 53 1.455583 4 H s - 6 1.204947 1 Li s 69 -1.168791 5 Li s - 33 1.137766 2 H s 127 -1.028105 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733085D-01 - MO Center= -6.8D-01, -1.6D+00, -8.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.168916 5 Li py 125 -1.129955 7 Li py - 63 -0.836404 5 Li py 121 0.805763 7 Li py - 71 -0.717269 5 Li py 129 0.690405 7 Li py - 28 0.530314 1 Li dyz 25 -0.524372 1 Li dxy - 66 -0.359899 5 Li px 68 -0.339717 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866716D-01 - MO Center= -8.9D-01, -1.6D+00, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.433375 6 Li s 53 -3.072007 4 H s - 33 -2.279112 2 H s 73 -1.930975 5 Li s - 94 -1.912036 6 Li s 131 -1.657799 7 Li s - 115 1.584268 6 Li dyy 117 1.578665 6 Li dzz - 112 1.427453 6 Li dxx 69 1.200785 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.891231D-01 - MO Center= 2.7D-01, -1.2D+00, -2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.057341 2 H s 53 -2.300272 4 H s - 13 -1.026540 1 Li pz 11 0.756921 1 Li px - 112 -0.719450 6 Li dxx 51 -0.696977 4 H s - 31 0.684978 2 H s 66 -0.660014 5 Li px - 101 -0.647582 6 Li pz 88 0.596890 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.932779D-01 - MO Center= 6.6D-01, -7.2D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.421011 6 Li py 102 -1.199525 6 Li s - 92 -1.105283 6 Li py 100 -1.035713 6 Li py - 104 0.576141 6 Li py 73 0.567896 5 Li s - 131 0.553679 7 Li s 95 -0.513596 6 Li px - 97 -0.496925 6 Li pz 8 -0.431244 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.125031D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.693669 1 Li py 12 -1.222343 1 Li py - 4 -1.162539 1 Li py 16 0.781258 1 Li py - 33 0.643246 2 H s 53 0.638708 4 H s - 98 -0.426019 6 Li s 75 -0.382055 5 Li py - 133 -0.380375 7 Li py 3 0.374010 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.150863D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.816133 2 H s 53 5.606702 4 H s - 98 -3.341426 6 Li s 95 2.697030 6 Li px - 97 2.530686 6 Li pz 124 -2.200720 7 Li px - 68 -2.155445 5 Li pz 141 -2.131060 7 Li dxx - 88 -2.104718 5 Li dzz 14 2.033590 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255358D-01 - MO Center= -1.4D-01, -1.3D+00, -2.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.600555 4 H s 33 -4.983628 2 H s - 97 3.133334 6 Li pz 95 -2.978596 6 Li px - 52 2.861575 4 H s 32 -2.633224 2 H s - 69 -2.279497 5 Li s 131 -2.286376 7 Li s - 127 2.187187 7 Li s 73 2.173731 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432344D-01 - MO Center= -5.6D-01, -1.0D+00, -5.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.776071 2 H s 53 5.345136 4 H s - 26 -5.138254 1 Li dxz 98 -3.893057 6 Li s - 68 -2.940535 5 Li pz 124 -2.953211 7 Li px - 102 2.571923 6 Li s 88 -2.479104 5 Li dzz - 141 -2.479270 7 Li dxx 32 2.401888 2 H s - - Vector 94 Occ=0.000000D+00 E= 4.592687D-01 - MO Center= 8.0D-01, 4.0D+00, 8.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.114287 1 Li px 9 -1.106128 1 Li pz - 52 -1.099724 4 H s 32 1.020261 2 H s - 131 -0.976483 7 Li s 73 0.939626 5 Li s - 53 -0.765391 4 H s 13 0.658916 1 Li pz - 11 -0.647862 1 Li px 33 0.571021 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.697488D-01 - MO Center= -8.7D-01, -1.4D+00, -8.3D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.048845 5 Li s 131 -6.963246 7 Li s - 53 5.255255 4 H s 69 -5.233597 5 Li s - 52 5.187285 4 H s 127 5.088191 7 Li s - 32 -5.059765 2 H s 33 -4.975937 2 H s - 9 4.193317 1 Li pz 7 -3.999416 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.863052D-01 - MO Center= -3.6D-01, -5.0D-01, -3.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.311768 1 Li dxx 29 3.247555 1 Li dzz - 95 2.493275 6 Li px 7 2.346431 1 Li px - 97 2.212177 6 Li pz 6 -1.998119 1 Li s - 9 1.980449 1 Li pz 112 -1.970394 6 Li dxx - 117 -1.857410 6 Li dzz 102 1.751470 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.087460D-01 - MO Center= 5.7D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.429764 6 Li s 53 -4.867839 4 H s - 33 -4.701588 2 H s 94 2.310300 6 Li s - 99 -1.731249 6 Li px 101 -1.701465 6 Li pz - 10 -1.681945 1 Li s 68 1.535491 5 Li pz - 124 1.509800 7 Li px 88 1.380921 5 Li dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.755 0.894 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.966 0.761 0.896 0.989 0.961 0.944 0.892 0.859 0.776 0.744 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.702 0.706 0.636 0.711 0.700 0.964 0.611 0.610 0.639 0.618 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.746 0.579 0.943 0.619 0.844 0.831 0.789 0.900 0.822 0.955 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.894 0.946 0.890 0.909 0.891 0.884 0.977 0.841 0.971 0.663 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.714 0.903 0.918 0.811 0.848 0.957 0.931 0.738 0.959 0.731 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.903 0.902 0.958 0.972 0.956 0.982 0.994 0.995 0.949 0.945 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.840 0.832 0.994 0.982 0.958 0.925 0.948 0.952 0.915 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.737 0.933 0.925 0.946 0.734 0.899 0.986 0.663 0.782 0.870 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.906 0.959 0.997 0.996 0.992 0.994 0.981 0.923 0.911 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.989 0.992 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.966 0.881 0.879 0.894 0.663 0.871 0.914 0.823 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.774 0.754 0.838 0.963 0.976 0.768 0.997 0.997 0.979 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.935 0.917 0.975 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60914317 y = -2.01587916 z = -0.61498203 - - moments of inertia (a.u.) - ------------------ - 624.832671137842 -89.108928824218 217.431670181202 - -89.108928824218 721.411309325795 -87.943595147235 - 217.431670181202 -87.943595147235 615.695574423424 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.205395 4.851924 1.830406 -6.476935 - 1 0 1 0 -2.089700 11.285317 7.270562 -20.645579 - 1 0 0 1 0.241861 4.925894 1.849993 -6.534026 - - 2 2 0 0 3.887923 -94.164476 -68.222813 166.275212 - 2 1 1 0 0.566769 -41.983811 -29.813359 72.363939 - 2 1 0 1 -18.059570 36.263564 34.591511 -88.914646 - 2 0 2 0 -11.233949 -144.727524 -122.573341 256.066917 - 2 0 1 1 0.278289 -42.189745 -29.867891 72.335925 - 2 0 0 2 4.245685 -96.452401 -69.794827 170.492913 - - Line search: - step= 1.00 grad=-3.6D-06 hess= 1.7D-06 energy= -29.709003 mode=accept - new step= 1.00 predicted energy= -29.709003 - - -------- - Step 71 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11372548 -1.87571890 -1.11735398 - 2 h 1.0000 -1.16482677 -1.25848429 1.05655155 - 3 h 1.0000 0.63146762 4.50877635 0.65437036 - 4 h 1.0000 1.05366964 -1.24781099 -1.18140320 - 5 li 3.0000 1.60462415 -1.61136607 -3.11995396 - 6 li 3.0000 0.86480734 -0.70613057 0.84276834 - 7 li 3.0000 -3.08180256 -1.62446582 1.65123087 - 8 h 1.0000 1.23053256 4.52539239 1.24274950 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5538594948 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4769349119 -20.6455788331 -6.5340261443 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709002769781 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.104636 -3.544595 -2.111493 0.000001 0.000018 -0.000052 - 2 h -2.201203 -2.378190 1.996593 -0.000069 -0.000048 0.000035 - 3 h 1.193301 8.520352 1.236581 -0.000352 -0.000004 -0.000343 - 4 h 1.991147 -2.358021 -2.232528 -0.000025 -0.000021 0.000115 - 5 li 3.032300 -3.045040 -5.895858 -0.000003 0.000002 -0.000042 - 6 li 1.634249 -1.334393 1.592601 0.000068 0.000012 -0.000038 - 7 li -5.823762 -3.069795 3.120374 0.000032 0.000016 -0.000014 - 8 h 2.325369 8.551752 2.348456 0.000347 0.000025 0.000338 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.29 | - ---------------------------------------- - | WALL | 0.01 | 4.31 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 71 -29.70900277 -1.9D-06 0.00035 0.00015 0.01095 0.03770 3821.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3744.9 - Time prior to 1st pass: 3744.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090000748 -4.53D+01 6.15D-05 3.78D-06 3748.4 - 2.03D-05 3.79D-06 - d= 0,ls=0.0,diis 2 -29.7089986567 1.42D-06 1.93D-04 1.99D-06 3751.9 - 1.97D-05 7.90D-07 - d= 0,ls=0.0,diis 3 -29.7089590183 3.96D-05 1.53D-04 1.46D-05 3755.5 - 1.21D-05 4.73D-06 - d= 0,ls=0.0,diis 4 -29.7090036448 -4.46D-05 1.65D-05 1.62D-07 3758.9 - 3.13D-06 6.66D-08 - d= 0,ls=0.0,diis 5 -29.7090040505 -4.06D-07 5.86D-06 1.17D-08 3762.4 - 1.25D-06 4.09D-09 - - - Total DFT energy = -29.709004050527 - One electron energy = -69.907893313099 - Coulomb energy = 30.478106313221 - Exchange-Corr. energy = -5.829994736777 - Nuclear repulsion energy = 15.550777686128 - - Numeric. integr. density = 14.999998547780 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781824D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587467 7 Li s 119 0.434869 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781382D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587471 5 Li s 61 0.434925 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772170D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587488 6 Li s 90 0.434263 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751944D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588285 1 Li s 2 0.429689 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419593D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246429 3 H s 148 0.246978 8 H s - 102 0.209769 6 Li s 42 0.193571 3 H s - 149 0.184884 8 H s 40 0.182246 3 H s - 147 0.182003 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.917964D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312325 2 H s 52 0.312367 4 H s - 94 0.234201 6 Li s 6 0.189383 1 Li s - 31 0.166728 2 H s 51 0.165558 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.650984D-01 - MO Center= -1.2D-01, -1.3D+00, -1.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.329224 4 H s 32 0.326274 2 H s - 51 -0.186561 4 H s 31 0.185508 2 H s - 73 0.157330 5 Li s 131 -0.155590 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612247D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.282378 6 Li s 10 0.257921 1 Li s - 65 0.230208 5 Li s 123 0.230133 7 Li s - 6 0.227995 1 Li s 127 0.218080 7 Li s - 69 0.215795 5 Li s 98 -0.158886 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471117D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.322457 7 Li s 65 0.313265 5 Li s - 131 -0.297307 7 Li s 73 0.291876 5 Li s - 127 -0.225390 7 Li s 69 0.213304 5 Li s - 124 0.172871 7 Li px 68 -0.167832 5 Li pz - 33 0.157098 2 H s 53 -0.153830 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322207D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.196396 1 Li s 102 -0.546393 6 Li s - 98 -0.521856 6 Li s 73 -0.417953 5 Li s - 131 -0.415735 7 Li s 69 -0.387533 5 Li s - 10 0.380294 1 Li s 127 -0.379627 7 Li s - 6 0.265332 1 Li s 94 -0.243483 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.208712D-01 - MO Center= -3.0D-01, -1.8D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.512497 6 Li s 102 0.276782 6 Li s - 100 -0.261161 6 Li py 53 -0.258044 4 H s - 33 -0.254927 2 H s 73 -0.210099 5 Li s - 131 -0.198128 7 Li s 8 -0.166851 1 Li py - 43 -0.155479 3 H s 14 0.152643 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169997D-01 - MO Center= 3.8D-01, -6.9D-01, 3.5D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.398363 6 Li s 73 -0.556136 5 Li s - 131 -0.517549 7 Li s 98 0.410560 6 Li s - 94 0.310203 6 Li s 10 0.259505 1 Li s - 33 -0.249310 2 H s 53 -0.232815 4 H s - 101 0.207573 6 Li pz 99 0.201118 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139350D-01 - MO Center= 1.5D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.609762 5 Li s 131 -1.615876 7 Li s - 17 0.701530 1 Li pz 15 -0.691691 1 Li px - 53 -0.402335 4 H s 33 0.387308 2 H s - 130 -0.336224 7 Li pz 70 0.333140 5 Li px - 99 0.320703 6 Li px 101 -0.321075 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.835086D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.394628 7 Li py 71 0.392600 5 Li py - 131 -0.280038 7 Li s 73 0.272672 5 Li s - 125 -0.195697 7 Li py 67 0.194305 5 Li py - 133 -0.191906 7 Li py 75 0.188020 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.575811D-02 - MO Center= 2.3D-01, -3.2D-01, 2.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061565 2 H s 53 1.047101 4 H s - 14 -0.892706 1 Li s 10 0.774890 1 Li s - 43 -0.700771 3 H s 98 -0.669348 6 Li s - 150 0.634232 8 H s 100 0.594246 6 Li py - 99 0.534308 6 Li px 101 0.530681 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.356284D-02 - MO Center= 6.7D-01, -7.7D-01, 6.5D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.565642 1 Li s 98 1.279223 6 Li s - 73 -0.962672 5 Li s 131 -0.940002 7 Li s - 100 -0.927881 6 Li py 102 -0.830079 6 Li s - 104 -0.661792 6 Li py 16 0.562767 1 Li py - 10 -0.518353 1 Li s 53 -0.468225 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.878825D-02 - MO Center= 7.3D-01, -7.3D-01, 7.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.419464 5 Li s 131 -2.314700 7 Li s - 33 -1.733175 2 H s 53 1.735958 4 H s - 15 -1.001984 1 Li px 17 1.005586 1 Li pz - 105 0.754909 6 Li pz 101 0.739662 6 Li pz - 103 -0.729349 6 Li px 99 -0.715025 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.848754D-02 - MO Center= -4.7D-01, -6.3D-01, -4.6D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.040774 1 Li s 102 -2.326740 6 Li s - 73 -1.972541 5 Li s 131 -1.916838 7 Li s - 15 1.108714 1 Li px 17 1.075545 1 Li pz - 10 -1.008222 1 Li s 43 0.694008 3 H s - 150 -0.659509 8 H s 76 -0.547076 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.186902D-02 - MO Center= -1.0D-01, -6.3D-01, -8.7D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.721927 6 Li s 73 -1.837099 5 Li s - 131 -1.814550 7 Li s 98 -1.185912 6 Li s - 76 -0.517089 5 Li pz 132 -0.513731 7 Li px - 103 -0.445044 6 Li px 105 -0.427084 6 Li pz - 53 0.405229 4 H s 33 0.398544 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.091921D-02 - MO Center= -1.2D+00, -1.0D+00, -9.8D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.843851 6 Li s 131 -1.876810 7 Li s - 73 -1.695079 5 Li s 98 1.250637 6 Li s - 10 -1.123314 1 Li s 150 -0.961900 8 H s - 127 0.923407 7 Li s 69 0.880924 5 Li s - 43 0.865077 3 H s 103 -0.798239 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.922217D-02 - MO Center= 2.1D-01, -1.5D+00, 2.2D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.840736 1 Li s 131 -2.328681 7 Li s - 73 -2.303550 5 Li s 98 -1.034746 6 Li s - 15 0.860437 1 Li px 17 0.846186 1 Li pz - 12 0.604591 1 Li py 16 0.571170 1 Li py - 133 -0.571530 7 Li py 75 -0.567652 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.671019D-02 - MO Center= -2.2D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.567831 5 Li s 131 -6.503541 7 Li s - 17 2.012136 1 Li pz 15 -1.984200 1 Li px - 74 -1.019619 5 Li px 134 1.016703 7 Li pz - 69 -0.967020 5 Li s 127 0.951510 7 Li s - 76 0.496566 5 Li pz 132 -0.475045 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.397994D-02 - MO Center= -1.3D+00, -2.3D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.168709 1 Li py 14 -1.246036 1 Li s - 98 -1.133678 6 Li s 102 1.068304 6 Li s - 75 -0.901124 5 Li py 133 -0.886524 7 Li py - 15 -0.839554 1 Li px 17 -0.801810 1 Li pz - 53 0.782022 4 H s 33 0.769400 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.177894D-02 - MO Center= -5.9D-01, -1.5D+00, -4.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.620884 5 Li s 131 -5.483327 7 Li s - 15 -1.625389 1 Li px 17 1.555975 1 Li pz - 105 1.543706 6 Li pz 103 -1.522124 6 Li px - 76 1.213959 5 Li pz 132 -1.151364 7 Li px - 13 -1.068663 1 Li pz 11 1.027158 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.075309D-02 - MO Center= -2.1D+00, -2.0D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.257170 1 Li s 10 2.005430 1 Li s - 17 1.187730 1 Li pz 15 1.128717 1 Li px - 69 -0.903897 5 Li s 131 -0.900332 7 Li s - 102 -0.884998 6 Li s 127 -0.856801 7 Li s - 132 -0.833962 7 Li px 98 0.811029 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536032D-02 - MO Center= -7.1D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.428397 7 Li s 73 1.392395 5 Li s - 133 -1.016498 7 Li py 75 0.998118 5 Li py - 17 0.813543 1 Li pz 15 -0.802723 1 Li px - 134 0.642781 7 Li pz 74 -0.635463 5 Li px - 71 -0.272886 5 Li py 129 0.271987 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.195628D-02 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.513172 7 Li s 73 13.376100 5 Li s - 105 3.714608 6 Li pz 103 -3.652348 6 Li px - 76 3.616686 5 Li pz 132 -3.599497 7 Li px - 69 2.438719 5 Li s 127 -2.422933 7 Li s - 134 1.827870 7 Li pz 74 -1.730815 5 Li px - - Vector 28 Occ=0.000000D+00 E=-5.067007D-02 - MO Center= 1.6D+00, 1.9D-01, 1.6D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.301752 6 Li s 73 -2.877067 5 Li s - 131 -2.621470 7 Li s 14 1.967021 1 Li s - 150 1.473348 8 H s 104 1.371306 6 Li py - 105 -1.323233 6 Li pz 103 -1.279290 6 Li px - 100 -1.216816 6 Li py 43 -1.115346 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.774552D-02 - MO Center= -1.6D+00, 6.5D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.699873 1 Li s 102 -30.431284 6 Li s - 15 5.132049 1 Li px 17 5.019684 1 Li pz - 103 4.607839 6 Li px 105 4.475079 6 Li pz - 16 3.991166 1 Li py 73 -2.744639 5 Li s - 43 -2.446445 3 H s 131 -2.413096 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.303457D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.701706 1 Li s 102 -13.205606 6 Li s - 131 -12.910693 7 Li s 73 -12.682048 5 Li s - 134 3.846948 7 Li pz 74 3.776239 5 Li px - 10 2.625017 1 Li s 103 2.136451 6 Li px - 105 2.077696 6 Li pz 17 1.615622 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.056401D-02 - MO Center= 6.8D-01, -6.2D-01, 6.8D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.053894 1 Li s 102 -27.747470 6 Li s - 98 -5.873117 6 Li s 15 5.467458 1 Li px - 17 5.255576 1 Li pz 103 4.380371 6 Li px - 105 4.356624 6 Li pz 73 -3.613112 5 Li s - 104 3.591196 6 Li py 10 3.388877 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.986941D-02 - MO Center= 2.4D-01, -1.4D+00, 3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.667544 6 Li s 131 -13.926048 7 Li s - 73 -13.364195 5 Li s 14 9.172750 1 Li s - 132 -4.027557 7 Li px 76 -3.948384 5 Li pz - 98 2.001778 6 Li s 103 -1.697508 6 Li px - 105 -1.619687 6 Li pz 104 -1.373009 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.578380D-02 - MO Center= -7.3D-01, -1.7D+00, -7.6D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.501049 1 Li s 102 -5.632418 6 Li s - 16 -3.330971 1 Li py 75 2.469046 5 Li py - 133 2.438265 7 Li py 15 2.261463 1 Li px - 17 1.785937 1 Li pz 73 -1.378490 5 Li s - 12 1.065517 1 Li py 98 -1.037393 6 Li s - - Vector 34 Occ=0.000000D+00 E=-3.507817D-02 - MO Center= -5.8D-01, -1.6D+00, -5.9D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 73.540504 5 Li s 131 -72.957796 7 Li s - 17 33.598234 1 Li pz 15 -33.059408 1 Li px - 74 -11.392575 5 Li px 134 11.448033 7 Li pz - 76 8.169374 5 Li pz 132 -7.951980 7 Li px - 105 3.968032 6 Li pz 103 -3.901373 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.438205D-02 - MO Center= -1.6D-01, -1.5D+00, -2.2D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 36.921279 5 Li s 131 -36.461316 7 Li s - 17 16.229409 1 Li pz 15 -16.046344 1 Li px - 134 6.473294 7 Li pz 74 -6.413718 5 Li px - 76 5.316018 5 Li pz 132 -5.126764 7 Li px - 33 -2.284789 2 H s 53 2.241013 4 H s - - Vector 36 Occ=0.000000D+00 E=-3.218495D-02 - MO Center= -9.0D-01, -1.8D+00, -8.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.032862 1 Li s 73 -28.958366 5 Li s - 131 -28.735195 7 Li s 102 21.239543 6 Li s - 134 6.469994 7 Li pz 74 6.393341 5 Li px - 76 -6.165201 5 Li pz 132 -6.023845 7 Li px - 103 -3.300215 6 Li px 105 -3.281842 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959014D-02 - MO Center= -3.2D-01, -1.4D+00, -3.7D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 61.633036 5 Li s 131 -61.079874 7 Li s - 17 34.328081 1 Li pz 15 -33.641148 1 Li px - 74 -13.453839 5 Li px 134 13.458163 7 Li pz - 76 4.163875 5 Li pz 103 4.134600 6 Li px - 105 -3.985648 6 Li pz 132 -3.947538 7 Li px - - Vector 38 Occ=0.000000D+00 E=-2.826301D-02 - MO Center= 2.2D+00, -1.5D-01, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.996563 6 Li s 14 -15.476015 1 Li s - 98 -6.605736 6 Li s 33 5.485871 2 H s - 53 5.510293 4 H s 131 -5.117064 7 Li s - 105 -4.934546 6 Li pz 103 -4.825478 6 Li px - 104 -3.252321 6 Li py 15 -2.716394 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.672014D-02 - MO Center= -1.7D-01, -1.6D+00, -1.5D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.210182 1 Li s 73 -10.408364 5 Li s - 102 -9.679043 6 Li s 131 -9.292781 7 Li s - 10 -7.210221 1 Li s 15 3.561928 1 Li px - 17 2.900283 1 Li pz 98 2.421800 6 Li s - 74 2.340891 5 Li px 76 -2.332302 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.626923D-02 - MO Center= -6.7D-01, -1.6D+00, -7.7D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.217345 5 Li s 127 -7.134778 7 Li s - 13 4.744169 1 Li pz 11 -4.703206 1 Li px - 70 -3.061021 5 Li px 130 3.068724 7 Li pz - 72 2.623165 5 Li pz 128 -2.559028 7 Li px - 17 2.447949 1 Li pz 15 -2.386209 1 Li px - - Vector 41 Occ=0.000000D+00 E=-8.014842D-03 - MO Center= -2.7D-02, -6.1D-01, -5.0D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.592020 1 Li s 73 -10.546556 5 Li s - 131 -9.792694 7 Li s 102 9.314064 6 Li s - 98 4.501510 6 Li s 10 -3.329208 1 Li s - 76 -2.508168 5 Li pz 53 -2.421406 4 H s - 132 -2.414330 7 Li px 33 -2.384266 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.741862D-03 - MO Center= -1.1D-01, -1.1D+00, -8.4D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.441853 6 Li s 14 -1.382847 1 Li s - 100 -0.954065 6 Li py 131 -0.915677 7 Li s - 73 -0.901771 5 Li s 96 0.772308 6 Li py - 12 -0.732291 1 Li py 98 0.725958 6 Li s - 103 -0.708258 6 Li px 105 -0.694269 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.977882D-03 - MO Center= -7.1D-01, -1.4D+00, -6.9D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.535880 6 Li s 14 -8.910146 1 Li s - 98 -7.660341 6 Li s 33 3.073398 2 H s - 53 3.057569 4 H s 73 -2.629226 5 Li s - 103 -2.340351 6 Li px 105 -2.293620 6 Li pz - 131 -2.299222 7 Li s 72 1.684334 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.380145D-02 - MO Center= 2.1D-01, 7.8D-01, 2.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.197095 1 Li s 102 -31.348249 6 Li s - 103 5.406822 6 Li px 105 5.325733 6 Li pz - 17 4.710973 1 Li pz 15 4.543962 1 Li px - 16 2.492842 1 Li py 69 2.452543 5 Li s - 127 2.439467 7 Li s 43 1.739619 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.504735D-02 - MO Center= -8.7D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.230209 7 Li s 73 -19.503058 5 Li s - 17 -14.735310 1 Li pz 15 14.063506 1 Li px - 134 -5.028262 7 Li pz 74 4.675479 5 Li px - 105 3.421900 6 Li pz 103 -3.216810 6 Li px - 13 2.860802 1 Li pz 11 -2.422642 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.580659D-02 - MO Center= 6.5D-02, -1.7D-01, -1.7D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.328983 1 Li s 73 -16.687236 5 Li s - 131 -12.738085 7 Li s 102 7.155811 6 Li s - 10 -5.877882 1 Li s 98 5.211618 6 Li s - 15 3.437562 1 Li px 76 -3.319149 5 Li pz - 132 -3.243855 7 Li px 101 -2.492769 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.622577D-02 - MO Center= -8.6D-01, -1.5D+00, -7.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.255046 5 Li s 129 -1.418141 7 Li py - 71 1.360755 5 Li py 14 -1.129929 1 Li s - 15 -1.098012 1 Li px 133 0.999167 7 Li py - 125 0.924151 7 Li py 17 0.912929 1 Li pz - 67 -0.876456 5 Li py 75 -0.879023 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.582638D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.126345 6 Li s 14 -15.693013 1 Li s - 131 -8.591551 7 Li s 73 -8.420528 5 Li s - 98 -7.369585 6 Li s 10 6.728969 1 Li s - 103 -4.614336 6 Li px 105 -4.540458 6 Li pz - 15 -3.409379 1 Li px 17 -3.263323 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.778960D-02 - MO Center= 2.2D-02, -1.3D+00, -6.1D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.838546 6 Li s 73 -5.766627 5 Li s - 131 -5.043630 7 Li s 14 -2.541119 1 Li s - 103 -1.874679 6 Li px 104 -1.878457 6 Li py - 105 -1.725282 6 Li pz 76 -1.497313 5 Li pz - 132 -1.468810 7 Li px 71 -1.434317 5 Li py - - Vector 50 Occ=0.000000D+00 E= 2.806662D-02 - MO Center= -6.0D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.101472 7 Li s 73 12.498024 5 Li s - 15 -7.004416 1 Li px 17 7.017514 1 Li pz - 134 3.450563 7 Li pz 74 -3.367834 5 Li px - 13 -2.319460 1 Li pz 11 2.304304 1 Li px - 127 2.199762 7 Li s 69 -2.136713 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.822953D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 37.889918 5 Li s 131 -37.399824 7 Li s - 17 15.682219 1 Li pz 15 -15.468739 1 Li px - 69 -9.761846 5 Li s 127 9.692768 7 Li s - 74 -6.039385 5 Li px 134 6.061771 7 Li pz - 13 -5.104323 1 Li pz 76 5.107437 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.323717D-02 - MO Center= -1.6D+00, -2.3D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.096074 1 Li s 73 -16.742508 5 Li s - 131 -16.676618 7 Li s 10 -5.755445 1 Li s - 98 -4.025474 6 Li s 134 3.866678 7 Li pz - 74 3.830907 5 Li px 127 3.816960 7 Li s - 69 3.783487 5 Li s 76 -2.853078 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.402209D-02 - MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.703981 1 Li s 131 -2.724602 7 Li s - 73 -2.611205 5 Li s 12 -2.432610 1 Li py - 16 2.144547 1 Li py 102 1.653409 6 Li s - 8 1.329805 1 Li py 75 -0.917399 5 Li py - 100 0.914697 6 Li py 133 -0.912618 7 Li py - - Vector 54 Occ=0.000000D+00 E= 5.507714D-02 - MO Center= -2.8D-01, -1.6D+00, -2.4D-01, r^2= 3.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.194231 5 Li s 131 -16.931171 7 Li s - 33 9.721810 2 H s 53 -9.418102 4 H s - 17 9.082598 1 Li pz 15 -8.948494 1 Li px - 74 -2.672179 5 Li px 134 2.639662 7 Li pz - 127 -2.070767 7 Li s 69 1.925964 5 Li s - - Vector 55 Occ=0.000000D+00 E= 5.844000D-02 - MO Center= -3.1D-01, -1.2D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 3.326003 7 Li s 73 -2.822100 5 Li s - 53 1.851115 4 H s 17 -1.703928 1 Li pz - 15 1.680886 1 Li px 33 -0.673212 2 H s - 13 0.653126 1 Li pz 142 -0.646106 7 Li dxy - 87 0.635908 5 Li dyz 11 -0.586105 1 Li px - - Vector 56 Occ=0.000000D+00 E= 6.440385D-02 - MO Center= 1.4D-01, -8.9D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.815975 2 H s 53 9.835681 4 H s - 98 -9.689188 6 Li s 14 -7.228016 1 Li s - 10 7.171157 1 Li s 127 -5.077377 7 Li s - 131 4.996652 7 Li s 69 -4.748910 5 Li s - 73 4.700959 5 Li s 99 2.638710 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.421529D-02 - MO Center= -3.5D-01, 6.6D-01, -5.3D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.716774 4 H s 10 4.616471 1 Li s - 33 -3.943153 2 H s 13 2.784754 1 Li pz - 131 2.798451 7 Li s 14 -2.696043 1 Li s - 69 2.570057 5 Li s 150 2.389333 8 H s - 43 -2.342976 3 H s 42 1.606915 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.488209D-02 - MO Center= -6.7D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.081643 5 Li s 69 6.862675 5 Li s - 127 -6.875802 7 Li s 131 6.190741 7 Li s - 11 -5.159918 1 Li px 13 4.513559 1 Li pz - 15 2.874048 1 Li px 70 -2.712986 5 Li px - 17 -2.647191 1 Li pz 130 2.550406 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.872821D-02 - MO Center= 2.3D-01, 8.4D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.015086 6 Li s 33 7.668501 2 H s - 53 7.501839 4 H s 73 -3.484606 5 Li s - 10 -3.240755 1 Li s 131 -3.241412 7 Li s - 98 -2.999507 6 Li s 43 -2.745190 3 H s - 127 -2.585538 7 Li s 14 -2.344298 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.027150D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.100331 2 H s 53 -11.062389 4 H s - 69 9.348345 5 Li s 127 -9.275874 7 Li s - 11 -4.516318 1 Li px 13 4.538773 1 Li pz - 97 -2.476444 6 Li pz 95 2.458333 6 Li px - 130 2.218782 7 Li pz 70 -2.205383 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.898836D-02 - MO Center= -7.5D-01, -1.5D+00, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.778467 6 Li s 145 -0.663735 7 Li dyz - 84 0.629476 5 Li dxy 25 -0.526605 1 Li dxy - 150 -0.443274 8 H s 28 0.406384 1 Li dyz - 113 0.405953 6 Li dxy 73 -0.377766 5 Li s - 43 0.344630 3 H s 144 -0.323037 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 9.977452D-02 - MO Center= 1.2D-01, -4.6D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.728896 6 Li s 150 -1.879449 8 H s - 131 -1.534843 7 Li s 73 -1.465772 5 Li s - 43 1.437353 3 H s 149 1.059564 8 H s - 10 -1.045914 1 Li s 42 -0.825559 3 H s - 98 0.828487 6 Li s 12 -0.669274 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.251280D-01 - MO Center= -5.9D-02, -1.3D+00, -7.4D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.780329 2 H s 53 5.807917 4 H s - 10 -2.578916 1 Li s 94 -2.422606 6 Li s - 102 -2.311612 6 Li s 98 -1.983900 6 Li s - 95 1.618097 6 Li px 97 1.614765 6 Li pz - 68 -1.579984 5 Li pz 124 -1.555771 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.291004D-01 - MO Center= -3.5D-01, -1.4D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.514052 4 H s 33 6.468158 2 H s - 97 -1.469818 6 Li pz 95 1.424610 6 Li px - 13 -1.378990 1 Li pz 11 1.339117 1 Li px - 65 1.263350 5 Li s 123 -1.256826 7 Li s - 68 1.208191 5 Li pz 124 -1.186623 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.421004D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.739632 1 Li s 53 3.011476 4 H s - 33 2.901951 2 H s 10 -2.025082 1 Li s - 102 -1.685340 6 Li s 98 -0.967782 6 Li s - 131 -0.961971 7 Li s 73 -0.892267 5 Li s - 11 -0.711487 1 Li px 84 -0.706411 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.525068D-01 - MO Center= -6.6D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.433932 6 Li s 73 -1.220482 5 Li s - 131 -1.185017 7 Li s 14 -0.892029 1 Li s - 84 -0.840174 5 Li dxy 145 -0.834457 7 Li dyz - 103 -0.533557 6 Li px 105 -0.525923 6 Li pz - 86 -0.394499 5 Li dyy 144 -0.392408 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.773912D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.749479 6 Li s 87 -0.927282 5 Li dyz - 142 -0.919700 7 Li dxy 73 -0.902225 5 Li s - 131 -0.881616 7 Li s 14 -0.841280 1 Li s - 145 0.726373 7 Li dyz 84 0.715567 5 Li dxy - 113 -0.442443 6 Li dxy 71 -0.423809 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.871265D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.037885 6 Li dyz 113 1.005987 6 Li dxy - 87 -0.662544 5 Li dyz 142 0.649949 7 Li dxy - 85 0.314375 5 Li dxz 86 -0.315070 5 Li dyy - 143 -0.306823 7 Li dxz 144 0.306853 7 Li dyy - 112 -0.303448 6 Li dxx 117 0.298248 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.002323D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.244439 7 Li s 69 2.219627 5 Li s - 53 -1.808811 4 H s 33 -1.782328 2 H s - 94 1.522598 6 Li s 14 -1.167499 1 Li s - 143 -1.074145 7 Li dxz 85 -1.052819 5 Li dxz - 10 -0.972808 1 Li s 95 -0.926538 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.134487D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.483812 2 H s 53 12.396694 4 H s - 98 -11.014607 6 Li s 14 -4.874408 1 Li s - 94 -3.877051 6 Li s 6 -2.995226 1 Li s - 102 2.990964 6 Li s 123 -2.582487 7 Li s - 65 -2.558100 5 Li s 69 -2.458311 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.237174D-01 - MO Center= 3.3D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.300576 1 Li s 98 -4.375679 6 Li s - 131 -2.626913 7 Li s 73 -2.321058 5 Li s - 32 1.506886 2 H s 33 1.473128 2 H s - 52 1.384247 4 H s 69 1.376329 5 Li s - 53 1.364293 4 H s 127 1.276031 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308000D-01 - MO Center= -6.1D-01, -1.6D+00, -6.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.341638 5 Li s 131 -9.073987 7 Li s - 17 5.609999 1 Li pz 15 -5.571802 1 Li px - 74 -1.825519 5 Li px 134 1.798243 7 Li pz - 127 -1.425228 7 Li s 69 1.395642 5 Li s - 52 -1.286996 4 H s 32 1.184377 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413646D-01 - MO Center= -5.6D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.185900 2 H s 53 -5.206486 4 H s - 69 2.422872 5 Li s 127 -2.409369 7 Li s - 32 1.537272 2 H s 52 -1.488418 4 H s - 97 -1.187547 6 Li pz 95 1.148504 6 Li px - 72 1.117082 5 Li pz 124 -1.107836 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.656477D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.276329 6 Li s 14 -1.281283 1 Li s - 116 -1.079656 6 Li dyz 113 -1.071614 6 Li dxy - 25 -1.006203 1 Li dxy 28 -0.950021 1 Li dyz - 27 -0.835991 1 Li dyy 26 0.811438 1 Li dxz - 115 -0.728197 6 Li dyy 33 -0.686774 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.758372D-01 - MO Center= -8.8D-01, -1.9D+00, -8.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.868298 4 H s 33 2.851017 2 H s - 32 1.814261 2 H s 52 -1.786100 4 H s - 28 1.088050 1 Li dyz 25 -1.080993 1 Li dxy - 97 -1.054263 6 Li pz 95 0.994521 6 Li px - 145 0.990990 7 Li dyz 84 -0.978190 5 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.790303D-01 - MO Center= -7.0D-01, -1.5D+00, -6.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.036307 4 H s 33 7.847972 2 H s - 52 -5.006116 4 H s 32 4.864036 2 H s - 97 -2.930254 6 Li pz 95 2.686387 6 Li px - 131 -2.444022 7 Li s 68 2.357606 5 Li pz - 73 2.298444 5 Li s 124 -2.274877 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.882574D-01 - MO Center= -4.1D-01, -1.4D+00, -4.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.990505 2 H s 53 5.920778 4 H s - 32 4.940910 2 H s 52 4.860618 4 H s - 10 -4.722401 1 Li s 94 -4.407180 6 Li s - 123 -3.008944 7 Li s 65 -2.932454 5 Li s - 124 -2.814129 7 Li px 68 -2.762080 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.993174D-01 - MO Center= -7.1D-02, -1.2D+00, -1.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.173452 1 Li s 102 -11.929762 6 Li s - 10 -4.840834 1 Li s 6 -4.549956 1 Li s - 94 4.541625 6 Li s 7 -3.921568 1 Li px - 95 -3.854105 6 Li px 97 -3.753225 6 Li pz - 9 -3.731129 1 Li pz 73 -3.171812 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157088D-01 - MO Center= -5.4D-01, -1.5D+00, -5.0D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.167947 2 H s 53 -10.202763 4 H s - 69 6.614675 5 Li s 127 -6.637130 7 Li s - 52 -5.278033 4 H s 32 5.238292 2 H s - 123 -4.215619 7 Li s 65 4.170936 5 Li s - 68 3.706615 5 Li pz 97 -3.696771 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426364D-01 - MO Center= -2.8D-01, -2.5D-01, -3.4D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.455939 1 Li s 73 -5.202015 5 Li s - 131 -5.122830 7 Li s 65 3.488733 5 Li s - 123 3.389288 7 Li s 53 -3.103327 4 H s - 69 2.978009 5 Li s 33 -2.944827 2 H s - 127 2.862672 7 Li s 10 -2.739402 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.577111D-01 - MO Center= -1.7D-01, 2.4D-01, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.060526 6 Li s 73 -4.781528 5 Li s - 131 -4.589158 7 Li s 33 -2.509002 2 H s - 53 -2.422995 4 H s 10 -2.112746 1 Li s - 14 1.845938 1 Li s 6 -1.790893 1 Li s - 94 -1.788634 6 Li s 127 1.732347 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648697D-01 - MO Center= -1.4D-01, 9.9D-01, -1.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.041389 6 Li s 131 -4.612106 7 Li s - 73 -4.503595 5 Li s 33 3.944879 2 H s - 53 3.941443 4 H s 14 -3.451858 1 Li s - 98 -2.476674 6 Li s 103 -2.129653 6 Li px - 105 -2.088304 6 Li pz 149 1.217828 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.745821D-01 - MO Center= -3.8D-01, -1.4D+00, -3.7D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.261824 1 Li s 131 -3.409675 7 Li s - 73 -3.304867 5 Li s 94 -2.898231 6 Li s - 98 -1.869231 6 Li s 102 1.521703 6 Li s - 10 1.497767 1 Li s 115 1.324664 6 Li dyy - 66 -1.202874 5 Li px 126 -1.204394 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.817666D-01 - MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.279815 5 Li s 131 -12.234313 7 Li s - 33 5.593746 2 H s 53 -5.592162 4 H s - 17 5.290964 1 Li pz 15 -5.219774 1 Li px - 123 2.413867 7 Li s 65 -2.379586 5 Li s - 32 2.205710 2 H s 52 -2.176522 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880822D-01 - MO Center= 2.1D-01, -9.9D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.152090 6 Li s 96 -1.041383 6 Li py - 92 0.900762 6 Li py 100 0.650743 6 Li py - 67 -0.574666 5 Li py 125 -0.564647 7 Li py - 73 -0.549827 5 Li s 63 0.516208 5 Li py - 121 0.513559 7 Li py 97 0.421393 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.901372D-01 - MO Center= -6.2D-01, -1.4D+00, -3.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.846336 6 Li s 14 -2.572625 1 Li s - 53 -1.259592 4 H s 94 -1.256226 6 Li s - 126 1.090636 7 Li pz 66 1.041980 5 Li px - 33 -0.951625 2 H s 17 -0.775755 1 Li pz - 15 -0.736976 1 Li px 143 0.672939 7 Li dxz - - Vector 87 Occ=0.000000D+00 E= 3.936017D-01 - MO Center= 2.0D-01, -1.1D+00, -5.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.433367 2 H s 53 -2.278661 4 H s - 73 1.144550 5 Li s 131 -1.057039 7 Li s - 13 -0.948112 1 Li pz 11 0.857379 1 Li px - 51 -0.730313 4 H s 31 0.710237 2 H s - 88 0.709326 5 Li dzz 101 -0.702788 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096810D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.160764 7 Li py 121 -0.974740 7 Li py - 53 0.931468 4 H s 129 -0.831289 7 Li py - 97 0.781774 6 Li pz 33 0.709170 2 H s - 95 0.667035 6 Li px 92 0.645611 6 Li py - 100 0.613077 6 Li py 124 -0.576442 7 Li px - - Vector 89 Occ=0.000000D+00 E= 4.099148D-01 - MO Center= 1.1D+00, -1.4D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.252443 5 Li py 63 -1.025178 5 Li py - 71 -0.844835 5 Li py 33 0.785504 2 H s - 95 0.641142 6 Li px 28 0.599143 1 Li dyz - 68 -0.544139 5 Li pz 53 0.514564 4 H s - 125 -0.499104 7 Li py 97 0.473241 6 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.135273D-01 - MO Center= 1.3D-01, -1.2D+00, 9.1D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.324612 2 H s 53 4.225602 4 H s - 26 3.118652 1 Li dxz 95 2.863576 6 Li px - 97 2.747188 6 Li pz 112 -2.521965 6 Li dxx - 9 2.503453 1 Li pz 7 2.483481 1 Li px - 117 -2.464728 6 Li dzz 102 -2.398018 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322683D-01 - MO Center= -1.9D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.846512 4 H s 33 5.469980 2 H s - 97 -3.203297 6 Li pz 95 2.992530 6 Li px - 52 -2.845055 4 H s 32 2.727470 2 H s - 69 2.560873 5 Li s 73 -2.499215 5 Li s - 131 2.510469 7 Li s 127 -2.485197 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471966D-01 - MO Center= -5.1D-01, -8.0D-01, -5.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.882103 2 H s 53 6.600565 4 H s - 98 -4.216619 6 Li s 26 -3.987299 1 Li dxz - 68 -3.240745 5 Li pz 124 -3.249177 7 Li px - 88 -2.978683 5 Li dzz 141 -2.968261 7 Li dxx - 146 -2.648559 7 Li dzz 83 -2.626953 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.529878D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.710788 1 Li py 33 -1.317992 2 H s - 53 -1.306903 4 H s 4 -1.204228 1 Li py - 12 -1.150962 1 Li py 98 0.882531 6 Li s - 16 0.734157 1 Li py 68 0.694957 5 Li pz - 124 0.689359 7 Li px 88 0.586440 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596315D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.470265 7 Li s 73 1.440408 5 Li s - 7 0.842786 1 Li px 9 -0.846522 1 Li pz - 52 -0.690071 4 H s 32 0.650647 2 H s - 49 0.401940 3 H pz 156 0.399680 8 H pz - 47 -0.395774 3 H px 154 -0.393536 8 H px - - Vector 95 Occ=0.000000D+00 E= 4.735969D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.023715 5 Li s 131 -6.960696 7 Li s - 32 -5.289506 2 H s 52 5.298961 4 H s - 53 5.042633 4 H s 69 -5.056783 5 Li s - 127 4.974658 7 Li s 33 -4.920545 2 H s - 9 4.197243 1 Li pz 7 -3.985715 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.905457D-01 - MO Center= -2.4D-01, -8.3D-02, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.262614 1 Li dxx 29 3.214741 1 Li dzz - 95 2.516108 6 Li px 7 2.472737 1 Li px - 97 2.323269 6 Li pz 9 2.207482 1 Li pz - 102 2.209367 6 Li s 6 -1.949180 1 Li s - 112 -1.900418 6 Li dxx 33 1.864313 2 H s - - Vector 97 Occ=0.000000D+00 E= 5.111685D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.536222 6 Li s 53 -5.340062 4 H s - 33 -5.080103 2 H s 94 2.476812 6 Li s - 99 -1.765837 6 Li px 68 1.732769 5 Li pz - 101 -1.735665 6 Li pz 124 1.692391 7 Li px - 88 1.620021 5 Li dzz 141 1.612973 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781533D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586968 7 Li s 119 0.436827 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781090D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586969 5 Li s 61 0.436805 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771882D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587386 6 Li s 90 0.434273 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751659D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432855 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.419570D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246504 3 H s 148 0.247061 8 H s - 102 0.204253 6 Li s 42 0.193427 3 H s - 149 0.184398 8 H s 40 0.182201 3 H s - 147 0.181959 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898819D-01 - MO Center= -9.6D-02, -1.3D+00, -8.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.349174 2 H s 52 0.347180 4 H s - 31 0.166154 2 H s 51 0.164911 4 H s - 6 0.162575 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628147D-01 - MO Center= -8.0D-02, -1.3D+00, -1.0D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.372447 4 H s 32 0.369412 2 H s - 51 -0.186247 4 H s 31 0.185186 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.579975D-01 - MO Center= -1.3D+00, -1.8D+00, -5.9D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.485984 7 Li s 123 0.443471 7 Li s - 69 0.433554 5 Li s 65 0.390622 5 Li s - 102 -0.324049 6 Li s 131 0.233848 7 Li s - 33 -0.227099 2 H s 53 -0.196156 4 H s - 124 -0.190924 7 Li px 73 0.171417 5 Li s - - Vector 9 Occ=0.000000D+00 E=-1.549792D-01 - MO Center= -5.3D-01, -1.7D+00, -1.3D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.543575 5 Li s 131 -0.514273 7 Li s - 65 0.441046 5 Li s 69 0.430489 5 Li s - 123 -0.390109 7 Li s 127 -0.374294 7 Li s - 53 -0.242506 4 H s 17 0.239812 1 Li pz - 15 -0.231713 1 Li px 68 -0.218017 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444273D-01 - MO Center= 1.5D+00, -4.8D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648267 6 Li s 14 -0.557166 1 Li s - 102 0.348034 6 Li s 94 0.321805 6 Li s - 6 -0.197052 1 Li s 10 -0.191430 1 Li s - 99 0.167407 6 Li px 101 0.167705 6 Li pz - - Vector 11 Occ=0.000000D+00 E=-1.249647D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.514343 6 Li s 14 -0.415217 1 Li s - 100 0.325480 6 Li py 98 -0.322627 6 Li s - 53 0.215376 4 H s 33 0.210701 2 H s - 129 0.196622 7 Li py 71 0.191815 5 Li py - 10 -0.158847 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225677D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997409 1 Li s 10 0.943423 1 Li s - 73 -0.421835 5 Li s 131 -0.413554 7 Li s - 33 -0.229741 2 H s 53 -0.225125 4 H s - 6 0.184127 1 Li s 130 -0.179834 7 Li pz - 70 -0.177578 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081395D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.597884 2 H s 53 -0.586479 4 H s - 101 -0.461099 6 Li pz 99 0.453597 6 Li px - 73 -0.332710 5 Li s 131 0.327912 7 Li s - 70 0.308625 5 Li px 130 -0.308386 7 Li pz - 105 -0.198759 6 Li pz 103 0.194174 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036166D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.462463 7 Li py 71 0.457939 5 Li py - 131 -0.239955 7 Li s 73 0.227914 5 Li s - 125 -0.180801 7 Li py 67 0.179253 5 Li py - 70 -0.159555 5 Li px 130 0.157795 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.955833D-02 - MO Center= 1.4D-01, -6.3D-01, 1.2D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.331967 6 Li s 33 -1.481207 2 H s - 53 -1.484053 4 H s 14 -0.858166 1 Li s - 98 0.861897 6 Li s 100 -0.658692 6 Li py - 43 0.623268 3 H s 150 -0.574333 8 H s - 127 0.543733 7 Li s 69 0.532434 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.535171D-02 - MO Center= 4.8D-01, -8.8D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.550415 1 Li s 102 -1.109399 6 Li s - 98 1.020187 6 Li s 100 -0.964108 6 Li py - 12 0.385700 1 Li py 73 -0.376117 5 Li s - 131 -0.367205 7 Li s 104 -0.347431 6 Li py - 10 -0.339095 1 Li s 150 -0.304788 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.685045D-02 - MO Center= 4.1D-01, -8.9D-01, 4.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.481704 5 Li s 131 -2.312251 7 Li s - 33 1.469938 2 H s 53 -1.425711 4 H s - 15 -1.178031 1 Li px 17 1.145095 1 Li pz - 99 0.843108 6 Li px 101 -0.821080 6 Li pz - 74 -0.659266 5 Li px 134 0.645833 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.664732D-02 - MO Center= 1.1D-01, 1.2D-01, 1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.778887 1 Li s 131 -2.736286 7 Li s - 73 -2.622840 5 Li s 43 1.050681 3 H s - 150 -1.031710 8 H s 17 0.758275 1 Li pz - 98 0.746045 6 Li s 15 0.700126 1 Li px - 53 -0.645348 4 H s 132 -0.610530 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.106192D-02 - MO Center= 4.9D-02, 4.0D-01, 4.0D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.032145 6 Li s 73 -1.543608 5 Li s - 131 -1.545076 7 Li s 14 0.728302 1 Li s - 12 -0.660657 1 Li py 98 -0.656444 6 Li s - 150 0.608393 8 H s 16 -0.502035 1 Li py - 76 -0.478785 5 Li pz 132 -0.479775 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.706110D-02 - MO Center= 9.7D-01, -3.2D-01, 9.4D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.155675 6 Li s 131 -0.992924 7 Li s - 73 -0.958739 5 Li s 12 0.921115 1 Li py - 98 -0.858584 6 Li s 150 0.769866 8 H s - 14 0.657751 1 Li s 43 -0.578436 3 H s - 16 0.521211 1 Li py 71 -0.460067 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.092774D-02 - MO Center= 8.2D-02, -1.4D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.090936 1 Li s 102 -3.381852 6 Li s - 33 -1.681186 2 H s 53 -1.686074 4 H s - 98 1.547141 6 Li s 43 -1.274421 3 H s - 150 1.041706 8 H s 103 0.760484 6 Li px - 105 0.753084 6 Li pz 15 0.709082 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596449D-02 - MO Center= 2.7D-01, -8.6D-01, 4.1D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.739570 7 Li s 73 7.658624 5 Li s - 103 -1.764958 6 Li px 105 1.764949 6 Li pz - 76 1.589154 5 Li pz 132 -1.589606 7 Li px - 69 1.523194 5 Li s 127 -1.503705 7 Li s - 17 1.433515 1 Li pz 15 -1.410835 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.429577D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.194900 5 Li s 131 1.652523 7 Li s - 14 -1.465636 1 Li s 102 -1.375711 6 Li s - 15 -0.521691 1 Li px 127 -0.465118 7 Li s - 17 -0.372431 1 Li pz 69 -0.351546 5 Li s - 33 0.346707 2 H s 65 -0.344267 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963408D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.464649 7 Li s 73 9.389027 5 Li s - 17 2.848924 1 Li pz 15 -2.816859 1 Li px - 76 2.212993 5 Li pz 132 -2.199673 7 Li px - 127 -1.791912 7 Li s 69 1.775500 5 Li s - 134 1.616257 7 Li pz 74 -1.549164 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.908571D-02 - MO Center= -7.6D-01, -8.2D-01, -7.4D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.965891 1 Li s 102 -5.355315 6 Li s - 150 1.724330 8 H s 43 -1.630230 3 H s - 10 -1.152482 1 Li s 17 0.988585 1 Li pz - 15 0.952076 1 Li px 104 0.892272 6 Li py - 103 0.714526 6 Li px 105 0.708823 6 Li pz - - Vector 26 Occ=0.000000D+00 E=-4.641705D-02 - MO Center= -8.9D-02, -6.7D-01, 6.4D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.296527 1 Li s 102 -8.730307 6 Li s - 131 -7.691220 7 Li s 73 -4.399715 5 Li s - 10 3.587153 1 Li s 17 2.649913 1 Li pz - 150 2.023126 8 H s 43 -1.884128 3 H s - 134 1.803299 7 Li pz 15 1.547185 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.605178D-02 - MO Center= 6.3D-01, -1.3D+00, 3.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.542624 5 Li s 131 -18.218943 7 Li s - 15 -6.595973 1 Li px 17 6.300191 1 Li pz - 74 -3.200992 5 Li px 134 2.917895 7 Li pz - 76 2.742398 5 Li pz 103 -2.568013 6 Li px - 132 -2.452407 7 Li px 105 2.436403 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.310597D-02 - MO Center= -8.4D-01, -1.2D+00, -7.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.227553 5 Li s 131 -7.162840 7 Li s - 15 -2.912980 1 Li px 17 2.863020 1 Li pz - 74 -1.673661 5 Li px 134 1.668479 7 Li pz - 133 -0.927314 7 Li py 75 0.889898 5 Li py - 76 0.662131 5 Li pz 132 -0.628627 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.138233D-02 - MO Center= -5.3D-01, 2.8D-01, -5.8D-01, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.638141 1 Li s 102 -27.150994 6 Li s - 103 4.883293 6 Li px 105 4.799101 6 Li pz - 10 4.007430 1 Li s 15 3.621268 1 Li px - 17 3.550761 1 Li pz 16 3.229764 1 Li py - 98 -2.606678 6 Li s 11 1.530428 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.695395D-02 - MO Center= 3.3D-01, -3.8D-01, 3.2D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.847130 1 Li s 131 -10.861701 7 Li s - 73 -10.719260 5 Li s 102 -7.149078 6 Li s - 10 3.857080 1 Li s 17 2.228762 1 Li pz - 15 2.191269 1 Li px 76 -2.106747 5 Li pz - 132 -2.102844 7 Li px 103 1.899251 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.471007D-02 - MO Center= -5.8D-01, -2.7D+00, -5.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -27.331982 6 Li s 14 26.725289 1 Li s - 98 -5.906290 6 Li s 15 4.329906 1 Li px - 17 4.111151 1 Li pz 103 3.642031 6 Li px - 105 3.590121 6 Li pz 104 3.505850 6 Li py - 16 2.458580 1 Li py 10 2.241149 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.237820D-02 - MO Center= -9.7D-01, -1.8D+00, -9.3D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 19.893540 6 Li s 73 -12.782069 5 Li s - 131 -12.602356 7 Li s 14 5.939013 1 Li s - 76 -4.476854 5 Li pz 132 -4.453113 7 Li px - 103 -2.755639 6 Li px 105 -2.689275 6 Li pz - 104 -1.886066 6 Li py 98 -1.403243 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.823727D-02 - MO Center= -6.9D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.823029 1 Li s 102 -7.703582 6 Li s - 16 -3.539142 1 Li py 17 2.571552 1 Li pz - 75 2.508104 5 Li py 133 2.513597 7 Li py - 15 2.418380 1 Li px 131 -1.714757 7 Li s - 103 1.473095 6 Li px 105 1.405257 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.750649D-02 - MO Center= 8.1D-01, -8.6D-01, 8.1D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.208245 7 Li s 73 8.073273 5 Li s - 17 6.805252 1 Li pz 15 -6.724990 1 Li px - 105 -4.741298 6 Li pz 103 4.640236 6 Li px - 134 4.219779 7 Li pz 74 -4.173479 5 Li px - 33 -1.615126 2 H s 53 1.591710 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.603278D-02 - MO Center= 1.4D+00, -6.1D-01, 1.7D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.053200 6 Li s 14 -11.608343 1 Li s - 98 -7.478679 6 Li s 33 4.410232 2 H s - 53 4.223941 4 H s 10 3.582086 1 Li s - 105 -3.441846 6 Li pz 73 -3.290677 5 Li s - 103 -3.077964 6 Li px 127 -2.608491 7 Li s - - Vector 36 Occ=0.000000D+00 E=-2.561973D-02 - MO Center= -1.6D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.745990 5 Li s 131 -51.821727 7 Li s - 17 20.838894 1 Li pz 15 -20.675333 1 Li px - 134 8.208301 7 Li pz 74 -8.038694 5 Li px - 76 7.913661 5 Li pz 132 -7.768024 7 Li px - 103 -3.599137 6 Li px 105 3.271146 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.380739D-02 - MO Center= -3.5D-02, -1.5D+00, -2.0D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 44.102468 1 Li s 73 -19.557428 5 Li s - 131 -19.076293 7 Li s 74 4.843329 5 Li px - 134 4.843008 7 Li pz 102 -4.358767 6 Li s - 10 -4.232791 1 Li s 76 -3.608760 5 Li pz - 132 -3.442428 7 Li px 15 2.437457 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.208177D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.348186 6 Li s 73 -18.242636 5 Li s - 131 -17.720204 7 Li s 14 10.711283 1 Li s - 74 4.566154 5 Li px 134 4.525203 7 Li pz - 103 -4.179620 6 Li px 105 -4.141335 6 Li pz - 17 -3.514591 1 Li pz 10 3.442323 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.827159D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 77.840310 5 Li s 131 -77.050328 7 Li s - 17 40.552692 1 Li pz 15 -39.933674 1 Li px - 74 -14.993811 5 Li px 134 14.975936 7 Li pz - 76 6.359073 5 Li pz 132 -6.062123 7 Li px - 75 -2.781072 5 Li py 133 2.709950 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.099948D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -24.524960 7 Li s 73 24.335664 5 Li s - 17 13.544763 1 Li pz 15 -13.286800 1 Li px - 69 6.006019 5 Li s 127 -5.920779 7 Li s - 13 4.691979 1 Li pz 11 -4.651695 1 Li px - 134 3.694799 7 Li pz 74 -3.613504 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.340655D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.330209 1 Li s 73 -14.921671 5 Li s - 131 -13.838697 7 Li s 98 5.967721 6 Li s - 10 -4.496264 1 Li s 102 -3.303441 6 Li s - 15 3.165410 1 Li px 74 3.010415 5 Li px - 76 -2.986269 5 Li pz 134 2.868458 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.965066D-04 - MO Center= -1.0D-01, -2.2D+00, -7.6D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.763506 1 Li s 73 -3.363011 5 Li s - 131 -3.053134 7 Li s 16 1.455952 1 Li py - 98 0.998567 6 Li s 12 -0.810389 1 Li py - 104 0.793850 6 Li py 74 0.730255 5 Li px - 100 -0.687106 6 Li py 134 0.676288 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.376774D-03 - MO Center= -9.0D-01, -8.8D-01, -8.2D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.549937 1 Li s 102 -9.991678 6 Li s - 10 3.688749 1 Li s 98 2.456615 6 Li s - 33 -2.057650 2 H s 53 -2.044264 4 H s - 73 -1.805150 5 Li s 131 -1.806765 7 Li s - 105 1.778574 6 Li pz 103 1.727228 6 Li px - - Vector 44 Occ=0.000000D+00 E= 1.248769D-02 - MO Center= -7.2D-01, -1.8D+00, -6.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.783224 5 Li s 131 -1.690684 7 Li s - 129 1.387023 7 Li py 71 -1.366066 5 Li py - 17 1.138272 1 Li pz 15 -1.080243 1 Li px - 125 -0.921546 7 Li py 67 0.913492 5 Li py - 133 -0.806032 7 Li py 75 0.771726 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.303658D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.139603 5 Li s 131 -16.131612 7 Li s - 17 12.734793 1 Li pz 15 -12.307587 1 Li px - 134 3.653585 7 Li pz 74 -3.623837 5 Li px - 103 3.349160 6 Li px 69 3.155762 5 Li s - 105 -3.128411 6 Li pz 127 -3.127520 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.512528D-02 - MO Center= 1.3D-01, 2.0D-01, 1.5D-01, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.440468 1 Li s 102 -18.796515 6 Li s - 73 -7.808115 5 Li s 131 -7.816912 7 Li s - 98 -4.443130 6 Li s 15 3.973037 1 Li px - 17 3.845322 1 Li pz 105 3.621836 6 Li pz - 103 3.596289 6 Li px 127 3.434069 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.829852D-02 - MO Center= 6.9D-02, 5.3D-01, 8.5D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.367414 6 Li s 131 -21.577009 7 Li s - 73 -21.213596 5 Li s 14 20.471680 1 Li s - 76 -4.531782 5 Li pz 132 -4.529970 7 Li px - 10 -3.299238 1 Li s 103 -3.279362 6 Li px - 134 3.279596 7 Li pz 105 -3.179229 6 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.154618D-02 - MO Center= -6.5D-01, -1.5D+00, -7.2D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.905771 6 Li s 14 -31.705720 1 Li s - 98 -8.605981 6 Li s 103 -6.362185 6 Li px - 105 -6.380173 6 Li pz 10 5.800724 1 Li s - 73 -5.437948 5 Li s 15 -5.181111 1 Li px - 131 -5.164293 7 Li s 17 -5.109324 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.695126D-02 - MO Center= 1.7D-01, -1.4D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.767626 6 Li s 131 -7.226000 7 Li s - 73 -6.287348 5 Li s 103 -2.076263 6 Li px - 104 -2.070040 6 Li py 105 -1.989212 6 Li pz - 132 -1.864557 7 Li px 76 -1.751445 5 Li pz - 14 -1.735284 1 Li s 16 -1.446177 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.948142D-02 - MO Center= -4.4D-01, -1.5D+00, -5.1D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 26.515671 5 Li s 131 -26.014209 7 Li s - 17 9.810263 1 Li pz 15 -9.728355 1 Li px - 69 -5.213001 5 Li s 127 5.171992 7 Li s - 76 4.246810 5 Li pz 132 -4.099767 7 Li px - 74 -3.250664 5 Li px 134 3.255830 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.156730D-02 - MO Center= -9.4D-01, -1.8D+00, -9.3D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.316127 5 Li s 131 -44.886824 7 Li s - 17 22.133414 1 Li pz 15 -21.806345 1 Li px - 74 -8.537051 5 Li px 134 8.568416 7 Li pz - 69 -7.748177 5 Li s 127 7.743468 7 Li s - 13 -6.422958 1 Li pz 11 6.352956 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.115548D-02 - MO Center= -6.5D-01, -1.7D+00, -6.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.352131 1 Li py 16 -2.072083 1 Li py - 14 1.516072 1 Li s 8 -1.263938 1 Li py - 75 0.894683 5 Li py 133 0.886098 7 Li py - 71 -0.838661 5 Li py 73 -0.840918 5 Li s - 100 -0.839355 6 Li py 129 -0.830226 7 Li py - - Vector 53 Occ=0.000000D+00 E= 4.425654D-02 - MO Center= -1.6D+00, -2.0D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.976259 1 Li s 73 -14.396310 5 Li s - 131 -13.972338 7 Li s 10 -5.161499 1 Li s - 98 -4.960220 6 Li s 74 3.566344 5 Li px - 134 3.524824 7 Li pz 33 3.405369 2 H s - 53 3.362603 4 H s 69 2.761514 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.329299D-02 - MO Center= -2.5D-01, -1.6D+00, -1.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.592156 2 H s 73 3.316099 5 Li s - 131 -2.298196 7 Li s 53 -1.883032 4 H s - 127 -1.809362 7 Li s 17 1.588467 1 Li pz - 15 -1.558259 1 Li px 69 0.990443 5 Li s - 98 -0.795535 6 Li s 14 -0.719137 1 Li s - - Vector 55 Occ=0.000000D+00 E= 5.713432D-02 - MO Center= -3.6D-03, -1.2D+00, -3.5D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.176600 6 Li s 53 -9.120728 4 H s - 33 -8.916520 2 H s 10 -8.405228 1 Li s - 14 7.896108 1 Li s 131 -5.271772 7 Li s - 73 -5.132058 5 Li s 69 4.628662 5 Li s - 127 4.598368 7 Li s 99 -2.722873 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.019800D-02 - MO Center= -3.8D-01, -1.2D+00, -4.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.344060 4 H s 33 11.063041 2 H s - 131 -11.076002 7 Li s 73 11.002674 5 Li s - 17 6.779253 1 Li pz 15 -6.705510 1 Li px - 69 6.320658 5 Li s 127 -6.186038 7 Li s - 72 2.456188 5 Li pz 128 -2.397121 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.121241D-02 - MO Center= -4.1D-01, -3.3D-02, -3.7D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.566573 2 H s 53 7.561601 4 H s - 10 -3.628913 1 Li s 14 2.839930 1 Li s - 69 -2.508514 5 Li s 127 -2.458024 7 Li s - 150 -1.945920 8 H s 43 1.916099 3 H s - 13 -1.751603 1 Li pz 98 -1.711266 6 Li s - - Vector 58 Occ=0.000000D+00 E= 7.651739D-02 - MO Center= 3.6D-01, 1.2D+00, 3.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.794207 6 Li s 33 6.839615 2 H s - 53 6.585621 4 H s 131 -3.839444 7 Li s - 73 -3.750220 5 Li s 43 -2.946696 3 H s - 10 -2.701246 1 Li s 98 -2.579837 6 Li s - 127 -2.404374 7 Li s 150 2.396651 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.417656D-02 - MO Center= -5.3D-01, -1.5D+00, -5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.995463 4 H s 33 6.825868 2 H s - 73 5.700520 5 Li s 131 -5.554339 7 Li s - 17 2.794143 1 Li pz 15 -2.756975 1 Li px - 68 1.512384 5 Li pz 65 1.498309 5 Li s - 123 -1.492226 7 Li s 124 -1.499465 7 Li px - - Vector 60 Occ=0.000000D+00 E= 9.189941D-02 - MO Center= -3.1D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.222032 5 Li s 127 -10.064867 7 Li s - 53 -7.545604 4 H s 33 7.440969 2 H s - 13 6.207219 1 Li pz 11 -6.160770 1 Li px - 73 -5.522476 5 Li s 131 5.162636 7 Li s - 70 -2.994073 5 Li px 130 2.983223 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.419993D-02 - MO Center= -2.6D-02, 2.3D-01, -1.9D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.535093 6 Li s 150 -2.479695 8 H s - 43 2.033058 3 H s 131 -1.928822 7 Li s - 98 1.552860 6 Li s 33 -1.449907 2 H s - 149 1.442566 8 H s 127 1.271903 7 Li s - 73 -1.246311 5 Li s 42 -1.225377 3 H s - - Vector 62 Occ=0.000000D+00 E= 1.007334D-01 - MO Center= -7.7D-01, -1.6D+00, -7.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761579 7 Li dyz 84 0.747529 5 Li dxy - 28 0.375537 1 Li dyz 25 -0.369472 1 Li dxy - 144 -0.316550 7 Li dyy 143 0.313926 7 Li dxz - 86 0.310018 5 Li dyy 85 -0.298441 5 Li dxz - 113 0.269485 6 Li dxy 116 -0.269868 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261936D-01 - MO Center= 4.9D-02, -1.2D+00, 4.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.890560 2 H s 53 -3.897818 4 H s - 10 3.688088 1 Li s 94 1.958288 6 Li s - 102 1.811173 6 Li s 14 -1.468229 1 Li s - 95 -1.427435 6 Li px 97 -1.427191 6 Li pz - 68 1.207813 5 Li pz 124 1.182948 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338892D-01 - MO Center= -6.0D-01, -1.5D+00, -4.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.430079 4 H s 33 4.117674 2 H s - 11 2.616235 1 Li px 13 -2.603441 1 Li pz - 127 2.215402 7 Li s 69 -2.189422 5 Li s - 130 -1.093052 7 Li pz 70 1.084155 5 Li px - 65 1.020818 5 Li s 123 -0.978384 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400289D-01 - MO Center= -6.6D-01, -1.7D+00, -8.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.951141 2 H s 53 3.777919 4 H s - 10 -2.263330 1 Li s 14 1.453422 1 Li s - 98 -1.057945 6 Li s 94 -1.021822 6 Li s - 13 -0.977685 1 Li pz 69 -0.928308 5 Li s - 102 -0.843644 6 Li s 84 -0.834243 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.437956D-01 - MO Center= -7.5D-01, -1.6D+00, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.866285 6 Li s 73 -1.390010 5 Li s - 131 -1.357192 7 Li s 14 -0.989209 1 Li s - 84 -0.735624 5 Li dxy 145 -0.729355 7 Li dyz - 33 -0.640423 2 H s 53 -0.632567 4 H s - 103 -0.598179 6 Li px 105 -0.589680 6 Li pz - - Vector 67 Occ=0.000000D+00 E= 1.672087D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.423877 6 Li s 87 -0.892395 5 Li dyz - 142 -0.881933 7 Li dxy 73 -0.861248 5 Li s - 131 -0.844397 7 Li s 145 0.769235 7 Li dyz - 84 0.756027 5 Li dxy 14 -0.599347 1 Li s - 43 -0.431239 3 H s 113 -0.409039 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834685D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.066228 6 Li dyz 113 1.042421 6 Li dxy - 87 -0.663109 5 Li dyz 142 0.649334 7 Li dxy - 112 -0.325387 6 Li dxx 117 0.314921 6 Li dzz - 86 -0.288987 5 Li dyy 144 0.287913 7 Li dyy - 85 0.286420 5 Li dxz 143 -0.272248 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981794D-01 - MO Center= -2.8D-01, -1.4D+00, -2.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.449955 6 Li s 33 -2.457115 2 H s - 53 -2.402952 4 H s 102 -1.638105 6 Li s - 127 -1.509860 7 Li s 69 -1.486703 5 Li s - 99 -1.334889 6 Li px 101 -1.308928 6 Li pz - 14 1.246701 1 Li s 85 1.129808 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.138678D-01 - MO Center= -2.6D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.321994 2 H s 53 12.219863 4 H s - 98 -9.272070 6 Li s 14 -5.451720 1 Li s - 94 -3.948748 6 Li s 69 -3.387565 5 Li s - 127 -3.387057 7 Li s 6 -2.836866 1 Li s - 123 -2.587955 7 Li s 65 -2.553178 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.241669D-01 - MO Center= 3.1D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.585569 6 Li s 14 -4.549627 1 Li s - 33 -2.986131 2 H s 53 -2.896572 4 H s - 73 2.279703 5 Li s 131 2.231244 7 Li s - 32 -1.586961 2 H s 52 -1.537333 4 H s - 114 -1.242180 6 Li dxz 94 1.212322 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346064D-01 - MO Center= -2.8D-01, -1.4D+00, -3.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.293431 5 Li s 131 -6.207182 7 Li s - 17 4.583038 1 Li pz 15 -4.513145 1 Li px - 69 2.835854 5 Li s 127 -2.812115 7 Li s - 33 2.303804 2 H s 53 -2.278127 4 H s - 52 -1.553070 4 H s 32 1.531184 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.455929D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.703933 4 H s 33 6.617475 2 H s - 73 -5.072677 5 Li s 131 5.007527 7 Li s - 69 2.807536 5 Li s 127 -2.801487 7 Li s - 32 2.007851 2 H s 15 1.979903 1 Li px - 17 -1.982677 1 Li pz 52 -1.962142 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.541196D-01 - MO Center= -2.2D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.381878 6 Li s 14 -1.245013 1 Li s - 113 -1.037212 6 Li dxy 116 -1.035802 6 Li dyz - 25 -1.020026 1 Li dxy 28 -1.003597 1 Li dyz - 26 0.844666 1 Li dxz 27 -0.836727 1 Li dyy - 115 -0.783026 6 Li dyy 98 0.669533 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765432D-01 - MO Center= -7.7D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.869478 1 Li s 53 -5.586136 4 H s - 94 5.313297 6 Li s 52 -5.175233 4 H s - 33 -4.895029 2 H s 32 -4.767730 2 H s - 97 -3.391756 6 Li pz 102 -3.395508 6 Li s - 68 3.326549 5 Li pz 65 3.199422 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.779461D-01 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.639349 2 H s 53 -2.563686 4 H s - 32 1.763200 2 H s 52 -1.645939 4 H s - 25 -1.151420 1 Li dxy 28 1.148898 1 Li dyz - 95 0.972065 6 Li px 97 -0.953009 6 Li pz - 127 -0.934310 7 Li s 145 0.922515 7 Li dyz - - Vector 77 Occ=0.000000D+00 E= 2.809725D-01 - MO Center= -8.7D-01, -1.7D+00, -7.6D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.001321 2 H s 53 -8.700084 4 H s - 32 5.776278 2 H s 52 -5.486033 4 H s - 127 -3.276420 7 Li s 95 3.234777 6 Li px - 97 -3.213052 6 Li pz 69 3.125128 5 Li s - 124 -3.070996 7 Li px 68 2.875674 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.998653D-01 - MO Center= -4.1D-01, -1.4D+00, -4.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.807328 1 Li s 102 -11.830414 6 Li s - 10 -5.583606 1 Li s 6 -4.810042 1 Li s - 7 -3.786406 1 Li px 9 -3.635192 1 Li pz - 94 3.027442 6 Li s 95 -3.013894 6 Li px - 97 -2.891884 6 Li pz 98 2.720160 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125166D-01 - MO Center= -6.4D-01, -1.6D+00, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.814837 2 H s 53 -6.828099 4 H s - 69 6.041064 5 Li s 127 -6.057751 7 Li s - 131 5.411630 7 Li s 73 -5.284572 5 Li s - 123 -3.645530 7 Li s 65 3.615811 5 Li s - 52 -3.399926 4 H s 32 3.374180 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316662D-01 - MO Center= -3.1D-01, -7.7D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.504965 1 Li s 73 -6.481418 5 Li s - 131 -6.312843 7 Li s 10 -2.690662 1 Li s - 65 2.539973 5 Li s 123 2.438305 7 Li s - 26 1.979077 1 Li dxz 102 1.890420 6 Li s - 69 1.850749 5 Li s 127 1.747974 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.611156D-01 - MO Center= 4.8D-01, 3.0D+00, 5.3D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.019295 6 Li s 131 -5.389583 7 Li s - 73 -4.835489 5 Li s 14 -4.024446 1 Li s - 33 4.017986 2 H s 53 3.766099 4 H s - 98 -2.935336 6 Li s 103 -2.464228 6 Li px - 105 -2.389098 6 Li pz 149 1.579871 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.618936D-01 - MO Center= -5.1D-01, -1.5D+00, -3.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -3.038252 5 Li s 14 3.018953 1 Li s - 33 -2.900542 2 H s 53 -1.581471 4 H s - 127 1.264382 7 Li s 6 -1.242904 1 Li s - 10 -1.175107 1 Li s 69 1.163342 5 Li s - 98 0.869788 6 Li s 125 0.873987 7 Li py - - Vector 83 Occ=0.000000D+00 E= 3.626433D-01 - MO Center= -3.0D-01, -8.4D-01, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 4.987738 5 Li s 14 -4.124940 1 Li s - 102 -3.882502 6 Li s 33 3.558390 2 H s - 131 2.725723 7 Li s 53 2.274100 4 H s - 10 1.992624 1 Li s 6 1.885002 1 Li s - 127 -1.783396 7 Li s 69 -1.646362 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.638720D-01 - MO Center= -3.0D-01, -1.4D+00, -3.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.365582 7 Li s 73 12.629683 5 Li s - 53 -8.154702 4 H s 33 7.174579 2 H s - 17 5.882073 1 Li pz 15 -5.735376 1 Li px - 52 -3.210483 4 H s 32 3.149166 2 H s - 97 -2.603393 6 Li pz 95 2.461946 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715028D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.578668 1 Li s 94 -2.447147 6 Li s - 10 2.393823 1 Li s 98 -2.041293 6 Li s - 102 -1.901521 6 Li s 53 1.388993 4 H s - 6 1.179050 1 Li s 33 1.179877 2 H s - 69 -1.126759 5 Li s 127 -1.039602 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733209D-01 - MO Center= -7.2D-01, -1.6D+00, -8.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.158849 5 Li py 125 -1.139852 7 Li py - 63 -0.829312 5 Li py 121 0.813761 7 Li py - 71 -0.709355 5 Li py 129 0.696669 7 Li py - 28 0.529928 1 Li dyz 25 -0.525231 1 Li dxy - 66 -0.348679 5 Li px 68 -0.349015 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866665D-01 - MO Center= -8.3D-01, -1.6D+00, -4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.439035 6 Li s 53 -2.970210 4 H s - 33 -2.394891 2 H s 94 -1.905071 6 Li s - 73 -1.868059 5 Li s 131 -1.721296 7 Li s - 115 1.578867 6 Li dyy 117 1.550543 6 Li dzz - 112 1.442746 6 Li dxx 69 1.199966 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890911D-01 - MO Center= 2.0D-01, -1.2D+00, -2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.941613 2 H s 53 -2.441340 4 H s - 13 -0.993658 1 Li pz 11 0.795435 1 Li px - 51 -0.699358 4 H s 31 0.687714 2 H s - 112 -0.664890 6 Li dxx 66 -0.644094 5 Li px - 101 -0.646006 6 Li pz 88 0.597011 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.932265D-01 - MO Center= 6.5D-01, -7.2D-01, 6.3D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.433178 6 Li py 92 -1.104379 6 Li py - 102 -1.107120 6 Li s 100 -1.030483 6 Li py - 104 0.571881 6 Li py 73 0.548070 5 Li s - 131 0.496553 7 Li s 95 -0.485046 6 Li px - 97 -0.485331 6 Li pz 8 -0.421278 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.124959D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.690442 1 Li py 12 -1.224282 1 Li py - 4 -1.167063 1 Li py 16 0.780296 1 Li py - 33 0.560927 2 H s 53 0.528143 4 H s - 75 -0.382661 5 Li py 133 -0.382009 7 Li py - 3 0.369803 1 Li px 7 -0.368208 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.150098D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.766265 2 H s 53 5.662800 4 H s - 98 -3.334182 6 Li s 95 2.681801 6 Li px - 97 2.572877 6 Li pz 124 -2.174277 7 Li px - 68 -2.155267 5 Li pz 141 -2.109974 7 Li dxx - 88 -2.098693 5 Li dzz 14 2.057269 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255767D-01 - MO Center= -1.6D-01, -1.3D+00, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.485441 4 H s 33 5.132829 2 H s - 97 -3.116792 6 Li pz 95 3.000750 6 Li px - 52 -2.813910 4 H s 32 2.687927 2 H s - 69 2.269684 5 Li s 131 2.236329 7 Li s - 127 -2.215064 7 Li s 73 -2.188100 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432612D-01 - MO Center= -5.7D-01, -1.0D+00, -5.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.714286 2 H s 53 5.466710 4 H s - 26 -5.126435 1 Li dxz 98 -3.904203 6 Li s - 68 -2.947476 5 Li pz 124 -2.945280 7 Li px - 102 2.558626 6 Li s 88 -2.482380 5 Li dzz - 141 -2.475503 7 Li dxx 146 -2.410173 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593811D-01 - MO Center= 8.0D-01, 4.0D+00, 8.2D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.151580 1 Li pz 7 1.144153 1 Li px - 52 -1.113869 4 H s 32 1.076399 2 H s - 131 -0.905855 7 Li s 73 0.864422 5 Li s - 53 -0.731901 4 H s 13 0.684054 1 Li pz - 11 -0.673843 1 Li px 33 0.654092 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.698493D-01 - MO Center= -8.6D-01, -1.4D+00, -8.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.030274 5 Li s 131 -6.977416 7 Li s - 53 5.204308 4 H s 69 -5.211088 5 Li s - 52 5.146518 4 H s 127 5.131493 7 Li s - 32 -5.093709 2 H s 33 -5.081318 2 H s - 9 4.158245 1 Li pz 7 -4.021405 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.862232D-01 - MO Center= -3.7D-01, -5.0D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.300731 1 Li dxx 29 3.275685 1 Li dzz - 95 2.427463 6 Li px 7 2.272582 1 Li px - 97 2.279092 6 Li pz 9 2.077012 1 Li pz - 6 -2.010956 1 Li s 112 -1.944087 6 Li dxx - 117 -1.880514 6 Li dzz 102 1.754181 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.088508D-01 - MO Center= 5.7D-01, 2.5D+00, 5.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.349369 6 Li s 53 -4.814441 4 H s - 33 -4.595767 2 H s 94 2.329011 6 Li s - 99 -1.723542 6 Li px 101 -1.693845 6 Li pz - 10 -1.669573 1 Li s 68 1.524583 5 Li pz - 124 1.495716 7 Li px 88 1.377954 5 Li dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.900 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.759 0.897 0.990 0.960 0.944 0.892 0.864 0.771 0.740 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.710 0.705 0.641 0.712 0.702 0.970 0.614 0.615 0.637 0.619 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.758 0.585 0.941 0.620 0.848 0.833 0.790 0.901 0.821 0.955 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.896 0.887 0.972 0.839 0.987 0.672 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.717 0.945 0.960 0.882 0.920 0.957 0.930 0.730 0.966 0.722 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.950 0.948 0.958 0.973 0.960 0.985 0.994 0.995 0.949 0.945 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.982 0.837 0.829 0.995 0.991 0.953 0.926 0.946 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.770 0.917 0.925 0.968 0.736 0.898 0.987 0.693 0.811 0.877 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.966 0.997 0.996 0.992 0.994 0.985 0.971 0.956 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.993 0.995 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.970 0.883 0.889 0.906 0.660 0.877 0.910 0.817 0.891 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.779 0.757 0.853 0.967 0.992 0.766 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.934 0.923 0.981 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.60978912 y = -2.02217388 z = -0.61477868 - - moments of inertia (a.u.) - ------------------ - 625.601829319330 -89.600535227804 217.631411963007 - -89.600535227804 721.400665723142 -88.420998651051 - 217.631411963007 -88.420998651051 617.300579532042 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.220600 4.870139 1.834297 -6.483836 - 1 0 1 0 -2.098489 11.328010 7.286332 -20.712831 - 1 0 0 1 0.229186 4.906057 1.854982 -6.531854 - - 2 2 0 0 3.850157 -94.339546 -68.268688 166.458391 - 2 1 1 0 0.497748 -42.273468 -29.984543 72.755760 - 2 1 0 1 -18.048563 36.322126 34.599396 -88.970085 - 2 0 2 0 -11.207779 -145.364743 -122.997803 257.154768 - 2 0 1 1 0.334232 -42.328504 -30.010655 72.673391 - 2 0 0 2 4.290378 -96.286433 -69.774787 170.351598 - - Line search: - step= 1.00 grad=-3.0D-06 hess= 1.7D-06 energy= -29.709004 mode=accept - new step= 1.00 predicted energy= -29.709004 - - -------- - Step 72 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11895979 -1.87345040 -1.11781026 - 2 h 1.0000 -1.16414488 -1.25886527 1.05569343 - 3 h 1.0000 0.63575129 4.51204949 0.65737612 - 4 h 1.0000 1.04841206 -1.24324459 -1.18672620 - 5 li 3.0000 1.60971321 -1.62384527 -3.11692073 - 6 li 3.0000 0.86219137 -0.70215578 0.84014410 - 7 li 3.0000 -3.08086734 -1.63602405 1.65185299 - 8 h 1.0000 1.23265059 4.53572798 1.24535003 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5507776861 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4838362198 -20.7128309228 -6.5318536323 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709004050527 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.114527 -3.540308 -2.112355 -0.000021 0.000015 -0.000049 - 2 h -2.199915 -2.378910 1.994971 -0.000015 -0.000061 0.000007 - 3 h 1.201396 8.526537 1.242261 0.000167 0.000009 0.000167 - 4 h 1.981212 -2.349392 -2.242587 -0.000035 0.000008 0.000069 - 5 li 3.041917 -3.068623 -5.890126 0.000004 -0.000014 -0.000015 - 6 li 1.629305 -1.326882 1.587642 0.000069 0.000016 -0.000003 - 7 li -5.821995 -3.091637 3.121550 0.000002 0.000016 -0.000005 - 8 h 2.329372 8.571283 2.353370 -0.000171 0.000011 -0.000171 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.24 | - ---------------------------------------- - | WALL | 0.01 | 4.25 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 72 -29.70900405 -1.3D-06 0.00017 0.00007 0.00962 0.02358 3848.6 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3771.4 - Time prior to 1st pass: 3771.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090042201 -4.53D+01 2.03D-05 5.40D-07 3774.9 - 9.45D-06 5.17D-07 - d= 0,ls=0.0,diis 2 -29.7090046215 -4.01D-07 3.22D-05 8.92D-08 3778.5 - 3.58D-06 5.85D-08 - d= 0,ls=0.0,diis 3 -29.7090033607 1.26D-06 3.44D-05 4.76D-07 3782.2 - 2.79D-06 1.56D-07 - d= 0,ls=0.0,diis 4 -29.7090046084 -1.25D-06 9.52D-06 6.54D-08 3785.7 - 1.03D-06 2.38D-08 - d= 0,ls=0.0,diis 5 -29.7090048001 -1.92D-07 1.88D-06 9.77D-10 3789.1 - 4.35D-07 4.34D-10 - - - Total DFT energy = -29.709004800141 - One electron energy = -69.908058997139 - Coulomb energy = 30.478262596647 - Exchange-Corr. energy = -5.829935187204 - Nuclear repulsion energy = 15.550726787555 - - Numeric. integr. density = 14.999998569919 - - Total iterative time = 17.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781881D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587469 7 Li s 119 0.434867 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781365D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587472 5 Li s 61 0.434924 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772174D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434258 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751886D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588284 1 Li s 2 0.429687 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418536D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246448 3 H s 148 0.246995 8 H s - 102 0.209333 6 Li s 42 0.193451 3 H s - 149 0.185104 8 H s 40 0.182191 3 H s - 147 0.181960 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918048D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312697 2 H s 52 0.312006 4 H s - 94 0.234425 6 Li s 6 0.189315 1 Li s - 31 0.166886 2 H s 51 0.165386 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651321D-01 - MO Center= -1.2D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.329755 4 H s 32 0.326250 2 H s - 51 -0.186666 4 H s 31 0.185357 2 H s - 73 0.157967 5 Li s 131 -0.156059 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612307D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.282336 6 Li s 10 0.257780 1 Li s - 65 0.230478 5 Li s 123 0.230338 7 Li s - 6 0.227617 1 Li s 127 0.218065 7 Li s - 69 0.215679 5 Li s 98 -0.158519 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471206D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.323076 7 Li s 65 0.313004 5 Li s - 131 -0.298459 7 Li s 73 0.292233 5 Li s - 127 -0.225958 7 Li s 69 0.212526 5 Li s - 124 0.172746 7 Li px 68 -0.167357 5 Li pz - 33 0.157518 2 H s 53 -0.153640 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322199D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195984 1 Li s 102 -0.547326 6 Li s - 98 -0.523606 6 Li s 73 -0.417791 5 Li s - 131 -0.414648 7 Li s 69 -0.387284 5 Li s - 10 0.381456 1 Li s 127 -0.379422 7 Li s - 6 0.265502 1 Li s 94 -0.243376 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.209018D-01 - MO Center= -3.0D-01, -1.8D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.511186 6 Li s 102 0.275961 6 Li s - 100 -0.260869 6 Li py 53 -0.257370 4 H s - 33 -0.255285 2 H s 73 -0.210252 5 Li s - 131 -0.197988 7 Li s 8 -0.166723 1 Li py - 43 -0.154761 3 H s 14 0.152759 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169894D-01 - MO Center= 3.8D-01, -6.9D-01, 3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.400149 6 Li s 73 -0.560525 5 Li s - 131 -0.515044 7 Li s 98 0.411546 6 Li s - 94 0.310053 6 Li s 10 0.258202 1 Li s - 33 -0.250855 2 H s 53 -0.231679 4 H s - 101 0.207653 6 Li pz 99 0.199129 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139296D-01 - MO Center= 1.5D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.613023 5 Li s 131 -1.620332 7 Li s - 17 0.703258 1 Li pz 15 -0.693858 1 Li px - 53 -0.403013 4 H s 33 0.386292 2 H s - 130 -0.336366 7 Li pz 70 0.332912 5 Li px - 99 0.321555 6 Li px 101 -0.320608 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.836320D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.394284 7 Li py 71 0.392049 5 Li py - 131 -0.276373 7 Li s 73 0.268981 5 Li s - 125 -0.195318 7 Li py 67 0.193974 5 Li py - 133 -0.191900 7 Li py 75 0.187749 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.577327D-02 - MO Center= 2.2D-01, -3.0D-01, 2.4D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062886 2 H s 53 1.046309 4 H s - 14 -0.884776 1 Li s 10 0.779039 1 Li s - 43 -0.700489 3 H s 98 -0.670975 6 Li s - 150 0.635097 8 H s 100 0.586852 6 Li py - 99 0.537535 6 Li px 101 0.533782 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.356292D-02 - MO Center= 6.7D-01, -7.7D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.560899 1 Li s 98 1.291285 6 Li s - 73 -0.956618 5 Li s 100 -0.935665 6 Li py - 131 -0.927666 7 Li s 102 -0.834965 6 Li s - 104 -0.663464 6 Li py 16 0.564161 1 Li py - 10 -0.528952 1 Li s 53 -0.480751 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.879090D-02 - MO Center= 7.2D-01, -7.3D-01, 7.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.447462 5 Li s 131 -2.320583 7 Li s - 33 -1.732464 2 H s 53 1.735828 4 H s - 15 -1.013633 1 Li px 17 1.008461 1 Li pz - 105 0.755738 6 Li pz 101 0.741336 6 Li pz - 103 -0.730177 6 Li px 99 -0.713799 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.852227D-02 - MO Center= -4.6D-01, -6.2D-01, -4.6D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.045448 1 Li s 102 -2.309642 6 Li s - 73 -1.986590 5 Li s 131 -1.931170 7 Li s - 15 1.105627 1 Li px 17 1.073419 1 Li pz - 10 -1.006229 1 Li s 43 0.693876 3 H s - 150 -0.660945 8 H s 76 -0.550384 5 Li pz - - Vector 19 Occ=0.000000D+00 E=-7.185870D-02 - MO Center= -1.5D-01, -7.5D-01, -1.3D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.753637 6 Li s 73 -1.859509 5 Li s - 131 -1.838481 7 Li s 98 -1.156178 6 Li s - 76 -0.516968 5 Li pz 132 -0.513662 7 Li px - 103 -0.456427 6 Li px 105 -0.437743 6 Li pz - 53 0.388983 4 H s 33 0.382753 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.093127D-02 - MO Center= -1.2D+00, -9.5D-01, -9.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.828731 6 Li s 131 -1.865213 7 Li s - 73 -1.654768 5 Li s 98 1.279944 6 Li s - 10 -1.123372 1 Li s 150 -0.964359 8 H s - 127 0.925206 7 Li s 69 0.878726 5 Li s - 43 0.862903 3 H s 103 -0.796666 6 Li px - - Vector 21 Occ=0.000000D+00 E=-6.921974D-02 - MO Center= 2.2D-01, -1.4D+00, 2.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.848923 1 Li s 73 -2.315574 5 Li s - 131 -2.321683 7 Li s 98 -1.050013 6 Li s - 15 0.863224 1 Li px 17 0.842512 1 Li pz - 12 0.606511 1 Li py 16 0.575552 1 Li py - 133 -0.570411 7 Li py 75 -0.566316 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670753D-02 - MO Center= -2.2D+00, -2.2D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.567850 5 Li s 131 -6.500960 7 Li s - 17 2.014513 1 Li pz 15 -1.983657 1 Li px - 74 -1.019510 5 Li px 134 1.015536 7 Li pz - 69 -0.968158 5 Li s 127 0.950502 7 Li s - 76 0.497129 5 Li pz 132 -0.475334 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.397299D-02 - MO Center= -1.3D+00, -2.4D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.164508 1 Li py 14 -1.276220 1 Li s - 98 -1.124791 6 Li s 102 1.094095 6 Li s - 75 -0.900607 5 Li py 133 -0.884555 7 Li py - 15 -0.850912 1 Li px 17 -0.813989 1 Li pz - 53 0.777956 4 H s 33 0.765987 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.178461D-02 - MO Center= -6.0D-01, -1.5D+00, -3.9D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.642502 5 Li s 131 -5.490398 7 Li s - 15 -1.634986 1 Li px 17 1.557644 1 Li pz - 105 1.545252 6 Li pz 103 -1.521211 6 Li px - 76 1.218628 5 Li pz 132 -1.149857 7 Li px - 13 -1.070504 1 Li pz 11 1.027389 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.075861D-02 - MO Center= -2.1D+00, -2.0D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.244200 1 Li s 10 2.005841 1 Li s - 17 1.192434 1 Li pz 15 1.115906 1 Li px - 131 -0.939376 7 Li s 69 -0.907726 5 Li s - 102 -0.859215 6 Li s 127 -0.855037 7 Li s - 132 -0.840947 7 Li px 98 0.813282 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.535945D-02 - MO Center= -7.1D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.465057 7 Li s 73 1.429973 5 Li s - 133 -1.017461 7 Li py 75 0.996798 5 Li py - 17 0.823704 1 Li pz 15 -0.812603 1 Li px - 134 0.647988 7 Li pz 74 -0.639971 5 Li px - 71 -0.271904 5 Li py 129 0.271079 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.195969D-02 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.445358 7 Li s 73 13.304587 5 Li s - 105 3.716400 6 Li pz 103 -3.645736 6 Li px - 76 3.608409 5 Li pz 132 -3.590725 7 Li px - 69 2.441720 5 Li s 127 -2.422330 7 Li s - 134 1.816965 7 Li pz 13 1.722228 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.061967D-02 - MO Center= 1.6D+00, 1.8D-01, 1.6D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.390139 6 Li s 73 -2.837204 5 Li s - 131 -2.635786 7 Li s 14 1.852296 1 Li s - 150 1.441998 8 H s 104 1.377628 6 Li py - 105 -1.329129 6 Li pz 103 -1.299008 6 Li px - 100 -1.224190 6 Li py 43 -1.080518 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.785587D-02 - MO Center= -1.6D+00, 6.7D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.570794 1 Li s 102 -30.367668 6 Li s - 15 5.103970 1 Li px 17 5.002807 1 Li pz - 103 4.582893 6 Li px 105 4.447635 6 Li pz - 16 3.990707 1 Li py 73 -2.714088 5 Li s - 43 -2.452055 3 H s 131 -2.383842 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.303387D-02 - MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 38.390509 1 Li s 102 -12.944489 6 Li s - 131 -12.920149 7 Li s 73 -12.626358 5 Li s - 134 3.842958 7 Li pz 74 3.763601 5 Li px - 10 2.596046 1 Li s 103 2.093948 6 Li px - 105 2.040305 6 Li pz 17 1.581748 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.053874D-02 - MO Center= 6.8D-01, -5.9D-01, 6.9D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.781846 1 Li s 102 -27.864803 6 Li s - 98 -5.885352 6 Li s 15 5.502257 1 Li px - 17 5.285047 1 Li pz 103 4.402714 6 Li px - 105 4.373984 6 Li pz 73 -3.932386 5 Li s - 131 -3.682256 7 Li s 104 3.598388 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.986994D-02 - MO Center= 2.4D-01, -1.4D+00, 3.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.797445 6 Li s 131 -13.881787 7 Li s - 73 -13.290976 5 Li s 14 8.922277 1 Li s - 132 -4.021362 7 Li px 76 -3.935213 5 Li pz - 98 2.044275 6 Li s 103 -1.720313 6 Li px - 105 -1.633368 6 Li pz 104 -1.402587 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.577675D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.603225 1 Li s 102 -5.781653 6 Li s - 16 -3.314723 1 Li py 75 2.468197 5 Li py - 133 2.435622 7 Li py 15 2.295857 1 Li px - 17 1.806943 1 Li pz 73 -1.370196 5 Li s - 12 1.065454 1 Li py 98 -1.058769 6 Li s - - Vector 34 Occ=0.000000D+00 E=-3.505766D-02 - MO Center= -4.8D-01, -1.5D+00, -4.9D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 72.872792 5 Li s 131 -72.065258 7 Li s - 17 33.240091 1 Li pz 15 -32.706184 1 Li px - 74 -11.257573 5 Li px 134 11.268300 7 Li pz - 76 8.090689 5 Li pz 132 -7.840091 7 Li px - 105 3.982884 6 Li pz 103 -3.906125 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.436389D-02 - MO Center= -2.6D-01, -1.5D+00, -3.1D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.699711 5 Li s 131 -38.281297 7 Li s - 17 17.036187 1 Li pz 15 -16.840604 1 Li px - 134 6.752239 7 Li pz 74 -6.669969 5 Li px - 76 5.523391 5 Li pz 132 -5.344379 7 Li px - 33 -2.270319 2 H s 13 2.231564 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-3.218223D-02 - MO Center= -9.0D-01, -1.8D+00, -8.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.992196 1 Li s 73 -28.779970 5 Li s - 131 -28.896473 7 Li s 102 21.261495 6 Li s - 134 6.503027 7 Li pz 74 6.359551 5 Li px - 76 -6.150963 5 Li pz 132 -6.033034 7 Li px - 103 -3.298072 6 Li px 105 -3.283361 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.959354D-02 - MO Center= -3.1D-01, -1.4D+00, -3.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 62.408459 5 Li s 131 -61.635982 7 Li s - 17 34.642378 1 Li pz 15 -33.930642 1 Li px - 74 -13.566131 5 Li px 134 13.536456 7 Li pz - 76 4.274264 5 Li pz 103 4.131458 6 Li px - 132 -4.022254 7 Li px 105 -3.938700 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.825595D-02 - MO Center= 2.2D+00, -1.3D-01, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.166715 6 Li s 14 -15.650853 1 Li s - 98 -6.598607 6 Li s 33 5.466998 2 H s - 53 5.488596 4 H s 131 -5.403650 7 Li s - 105 -4.967806 6 Li pz 103 -4.838951 6 Li px - 104 -3.282678 6 Li py 15 -2.889778 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.671064D-02 - MO Center= -1.8D-01, -1.7D+00, -1.6D-01, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.163405 1 Li s 73 -10.430350 5 Li s - 102 -9.587991 6 Li s 131 -9.313731 7 Li s - 10 -7.220803 1 Li s 15 3.546554 1 Li px - 17 2.882218 1 Li pz 98 2.420332 6 Li s - 74 2.343847 5 Li px 76 -2.335651 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.625228D-02 - MO Center= -6.6D-01, -1.6D+00, -7.8D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.235763 5 Li s 127 -7.138940 7 Li s - 13 4.756988 1 Li pz 11 -4.719018 1 Li px - 70 -3.069075 5 Li px 130 3.072497 7 Li pz - 72 2.628618 5 Li pz 17 2.589356 1 Li pz - 128 -2.559929 7 Li px 15 -2.518827 1 Li px - - Vector 41 Occ=0.000000D+00 E=-8.033765D-03 - MO Center= -3.3D-02, -6.0D-01, -5.3D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.588787 1 Li s 73 -10.534850 5 Li s - 131 -9.807706 7 Li s 102 9.322488 6 Li s - 98 4.490753 6 Li s 10 -3.331143 1 Li s - 76 -2.507926 5 Li pz 53 -2.408956 4 H s - 132 -2.416626 7 Li px 33 -2.377588 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.736399D-03 - MO Center= -1.1D-01, -1.1D+00, -8.4D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.342749 6 Li s 14 -1.321379 1 Li s - 100 -0.947029 6 Li py 131 -0.899833 7 Li s - 73 -0.884655 5 Li s 96 0.772593 6 Li py - 12 -0.730603 1 Li py 98 0.690235 6 Li s - 103 -0.691592 6 Li px 105 -0.677357 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.957481D-03 - MO Center= -7.1D-01, -1.4D+00, -6.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.545045 6 Li s 14 -8.921329 1 Li s - 98 -7.669261 6 Li s 33 3.074025 2 H s - 53 3.055569 4 H s 73 -2.597370 5 Li s - 103 -2.333460 6 Li px 131 -2.329252 7 Li s - 105 -2.296761 6 Li pz 72 1.682462 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.373978D-02 - MO Center= 2.0D-01, 8.3D-01, 2.3D-01, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -31.458613 6 Li s 14 30.986042 1 Li s - 103 5.419490 6 Li px 105 5.323239 6 Li pz - 17 4.712752 1 Li pz 15 4.494405 1 Li px - 16 2.495037 1 Li py 69 2.462733 5 Li s - 127 2.451918 7 Li s 43 1.756454 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.506468D-02 - MO Center= -8.7D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.305779 7 Li s 73 -19.591556 5 Li s - 17 -14.779196 1 Li pz 15 14.099561 1 Li px - 134 -5.035336 7 Li pz 74 4.682007 5 Li px - 105 3.417671 6 Li pz 103 -3.217094 6 Li px - 13 2.865607 1 Li pz 11 -2.421439 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.578905D-02 - MO Center= 4.9D-02, -2.0D-01, -1.1D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 23.739654 1 Li s 73 -16.714459 5 Li s - 131 -12.693357 7 Li s 102 6.705928 6 Li s - 10 -5.889927 1 Li s 98 5.203573 6 Li s - 15 3.519812 1 Li px 76 -3.321212 5 Li pz - 132 -3.241940 7 Li px 101 -2.478783 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.621305D-02 - MO Center= -8.5D-01, -1.6D+00, -7.2D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.013974 5 Li s 129 -1.414222 7 Li py - 71 1.361919 5 Li py 15 -0.998967 1 Li px - 133 0.985636 7 Li py 14 -0.976379 1 Li s - 125 0.921028 7 Li py 67 -0.879325 5 Li py - 75 -0.878329 5 Li py 17 0.840629 1 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.581869D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.148996 6 Li s 14 -15.712265 1 Li s - 131 -8.602293 7 Li s 73 -8.414217 5 Li s - 98 -7.369203 6 Li s 10 6.736144 1 Li s - 103 -4.615152 6 Li px 105 -4.535071 6 Li pz - 15 -3.411736 1 Li px 17 -3.263583 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.776068D-02 - MO Center= 1.7D-02, -1.3D+00, -6.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.780483 6 Li s 73 -5.604711 5 Li s - 131 -5.153188 7 Li s 14 -2.538360 1 Li s - 104 -1.879404 6 Li py 103 -1.845988 6 Li px - 105 -1.725891 6 Li pz 76 -1.488944 5 Li pz - 132 -1.475351 7 Li px 71 -1.427610 5 Li py - - Vector 50 Occ=0.000000D+00 E= 2.804653D-02 - MO Center= -6.0D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.030332 7 Li s 73 12.505233 5 Li s - 15 -6.990185 1 Li px 17 7.003738 1 Li pz - 134 3.440557 7 Li pz 74 -3.360493 5 Li px - 11 2.311050 1 Li px 13 -2.315572 1 Li pz - 127 2.202246 7 Li s 69 -2.127083 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.826916D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.041339 5 Li s 131 -37.520038 7 Li s - 17 15.751940 1 Li pz 15 -15.538976 1 Li px - 69 -9.786506 5 Li s 127 9.710810 7 Li s - 74 -6.061192 5 Li px 134 6.082986 7 Li pz - 13 -5.124164 1 Li pz 76 5.126832 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.324098D-02 - MO Center= -1.5D+00, -2.4D+00, -1.5D+00, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.109988 1 Li s 73 -16.798098 5 Li s - 131 -16.638390 7 Li s 10 -5.756724 1 Li s - 98 -4.029670 6 Li s 134 3.859596 7 Li pz - 74 3.839079 5 Li px 127 3.809381 7 Li s - 69 3.788143 5 Li s 76 -2.861226 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.404482D-02 - MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.715797 1 Li s 131 -2.721933 7 Li s - 73 -2.635885 5 Li s 12 -2.428301 1 Li py - 16 2.141115 1 Li py 102 1.664857 6 Li s - 8 1.326833 1 Li py 75 -0.916225 5 Li py - 100 0.916834 6 Li py 133 -0.910846 7 Li py - - Vector 54 Occ=0.000000D+00 E= 5.514716D-02 - MO Center= -2.9D-01, -1.6D+00, -2.5D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.380625 5 Li s 131 -17.120619 7 Li s - 33 9.725081 2 H s 53 -9.442117 4 H s - 17 9.182792 1 Li pz 15 -9.041606 1 Li px - 74 -2.697930 5 Li px 134 2.668865 7 Li pz - 127 -2.044323 7 Li s 13 -1.942228 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.843504D-02 - MO Center= -3.1D-01, -1.2D+00, -3.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.914236 7 Li s 73 -2.479844 5 Li s - 53 1.656931 4 H s 17 -1.497400 1 Li pz - 15 1.478353 1 Li px 33 -0.648322 2 H s - 142 -0.647055 7 Li dxy 87 0.637385 5 Li dyz - 116 -0.573460 6 Li dyz 13 0.551250 1 Li pz - - Vector 56 Occ=0.000000D+00 E= 6.438737D-02 - MO Center= 1.4D-01, -8.8D-01, 2.3D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.838407 2 H s 53 9.868843 4 H s - 98 -9.714551 6 Li s 10 7.176873 1 Li s - 14 -7.191818 1 Li s 127 -5.097638 7 Li s - 131 5.040538 7 Li s 69 -4.742412 5 Li s - 73 4.682176 5 Li s 99 2.638814 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.419545D-02 - MO Center= -3.3D-01, 7.0D-01, -4.6D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.639459 1 Li s 53 -4.621510 4 H s - 33 -3.949023 2 H s 14 -2.799129 1 Li s - 13 2.698747 1 Li pz 131 2.683133 7 Li s - 69 2.410868 5 Li s 150 2.404269 8 H s - 43 -2.362501 3 H s 42 1.619206 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.492108D-02 - MO Center= -6.7D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.049326 5 Li s 69 6.933079 5 Li s - 127 -6.875185 7 Li s 131 6.177993 7 Li s - 11 -5.162413 1 Li px 13 4.570410 1 Li pz - 15 2.855000 1 Li px 70 -2.727348 5 Li px - 17 -2.641544 1 Li pz 130 2.560319 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.877069D-02 - MO Center= 2.3D-01, 8.4D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.079040 6 Li s 33 7.659788 2 H s - 53 7.486723 4 H s 73 -3.465802 5 Li s - 10 -3.264879 1 Li s 131 -3.276721 7 Li s - 98 -2.956623 6 Li s 43 -2.755572 3 H s - 127 -2.595258 7 Li s 14 -2.389645 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.023975D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.110829 2 H s 53 -11.043743 4 H s - 69 9.355388 5 Li s 127 -9.274315 7 Li s - 13 4.547903 1 Li pz 11 -4.519400 1 Li px - 97 -2.478771 6 Li pz 95 2.463255 6 Li px - 130 2.220659 7 Li pz 70 -2.206852 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.902551D-02 - MO Center= -7.5D-01, -1.5D+00, -4.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.763493 6 Li s 145 -0.667344 7 Li dyz - 84 0.632846 5 Li dxy 25 -0.525503 1 Li dxy - 150 -0.420124 8 H s 28 0.410582 1 Li dyz - 113 0.403917 6 Li dxy 73 -0.367171 5 Li s - 43 0.324222 3 H s 144 -0.321224 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 9.976738D-02 - MO Center= 1.1D-01, -4.8D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.786836 6 Li s 150 -1.863720 8 H s - 131 -1.553507 7 Li s 73 -1.495306 5 Li s - 43 1.415122 3 H s 149 1.048060 8 H s - 10 -1.022707 1 Li s 42 -0.811276 3 H s - 98 0.815067 6 Li s 12 -0.671282 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250640D-01 - MO Center= -5.1D-02, -1.2D+00, -8.4D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.846321 4 H s 33 5.747635 2 H s - 10 -2.588017 1 Li s 94 -2.427687 6 Li s - 102 -2.302653 6 Li s 98 -1.975705 6 Li s - 97 1.627219 6 Li pz 95 1.612902 6 Li px - 68 -1.589948 5 Li pz 124 -1.548987 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.290141D-01 - MO Center= -3.6D-01, -1.4D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.510761 2 H s 53 -6.476432 4 H s - 97 -1.462376 6 Li pz 95 1.436220 6 Li px - 13 -1.386814 1 Li pz 11 1.333608 1 Li px - 123 -1.265299 7 Li s 65 1.256648 5 Li s - 68 1.200256 5 Li pz 124 -1.196357 7 Li px - - Vector 65 Occ=0.000000D+00 E= 1.421587D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.745530 1 Li s 53 3.000128 4 H s - 33 2.874453 2 H s 10 -2.025463 1 Li s - 102 -1.689433 6 Li s 131 -0.965673 7 Li s - 98 -0.947764 6 Li s 73 -0.891147 5 Li s - 11 -0.709366 1 Li px 84 -0.710717 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.525428D-01 - MO Center= -6.6D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.420961 6 Li s 73 -1.211488 5 Li s - 131 -1.179162 7 Li s 14 -0.894426 1 Li s - 84 -0.838337 5 Li dxy 145 -0.831758 7 Li dyz - 103 -0.531086 6 Li px 105 -0.523225 6 Li pz - 86 -0.396447 5 Li dyy 144 -0.394052 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.773465D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.731499 6 Li s 87 -0.926665 5 Li dyz - 142 -0.917332 7 Li dxy 73 -0.896004 5 Li s - 131 -0.877227 7 Li s 14 -0.834616 1 Li s - 145 0.725915 7 Li dyz 84 0.714079 5 Li dxy - 113 -0.438481 6 Li dxy 71 -0.423345 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870911D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.036551 6 Li dyz 113 1.005896 6 Li dxy - 87 -0.659562 5 Li dyz 142 0.649890 7 Li dxy - 85 0.316848 5 Li dxz 86 -0.315533 5 Li dyy - 143 -0.309389 7 Li dxz 144 0.307865 7 Li dyy - 112 -0.304667 6 Li dxx 117 0.299876 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.002329D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.241529 7 Li s 69 2.207808 5 Li s - 53 -1.761112 4 H s 33 -1.744860 2 H s - 94 1.510698 6 Li s 14 -1.183519 1 Li s - 143 -1.075766 7 Li dxz 85 -1.051779 5 Li dxz - 10 -0.966124 1 Li s 95 -0.923206 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.135817D-01 - MO Center= -2.6D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.499277 2 H s 53 12.370187 4 H s - 98 -11.005638 6 Li s 14 -4.885431 1 Li s - 94 -3.879664 6 Li s 6 -2.994075 1 Li s - 102 2.980572 6 Li s 123 -2.582468 7 Li s - 65 -2.550611 5 Li s 69 -2.470406 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.236661D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.291011 1 Li s 98 -4.396479 6 Li s - 131 -2.635978 7 Li s 73 -2.308849 5 Li s - 32 1.515447 2 H s 33 1.501619 2 H s - 52 1.374466 4 H s 53 1.372578 4 H s - 69 1.375479 5 Li s 127 1.265562 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.308940D-01 - MO Center= -6.0D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.412444 5 Li s 131 -9.118672 7 Li s - 17 5.641460 1 Li pz 15 -5.606202 1 Li px - 74 -1.836449 5 Li px 134 1.806441 7 Li pz - 127 -1.442853 7 Li s 69 1.410106 5 Li s - 52 -1.301553 4 H s 32 1.188908 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413797D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.212294 4 H s 33 5.167508 2 H s - 69 2.410359 5 Li s 127 -2.396339 7 Li s - 32 1.523876 2 H s 52 -1.472465 4 H s - 97 -1.185051 6 Li pz 95 1.142425 6 Li px - 72 1.111480 5 Li pz 128 -1.109259 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.657561D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.260610 6 Li s 14 -1.270823 1 Li s - 116 -1.078001 6 Li dyz 113 -1.070852 6 Li dxy - 25 -1.003814 1 Li dxy 28 -0.950777 1 Li dyz - 27 -0.834426 1 Li dyy 26 0.817550 1 Li dxz - 115 -0.734678 6 Li dyy 33 -0.648548 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.759908D-01 - MO Center= -8.9D-01, -1.9D+00, -8.9D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -2.627311 4 H s 33 2.614031 2 H s - 32 1.661437 2 H s 52 -1.635931 4 H s - 28 1.121048 1 Li dyz 25 -1.114414 1 Li dxy - 145 0.995305 7 Li dyz 84 -0.983274 5 Li dxy - 97 -0.966848 6 Li pz 95 0.908731 6 Li px - - Vector 76 Occ=0.000000D+00 E= 2.789385D-01 - MO Center= -7.0D-01, -1.5D+00, -6.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.110351 4 H s 33 7.934508 2 H s - 52 -5.054280 4 H s 32 4.924623 2 H s - 97 -2.965022 6 Li pz 95 2.711997 6 Li px - 131 -2.459007 7 Li s 68 2.378695 5 Li pz - 73 2.299738 5 Li s 124 -2.296531 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.882606D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.990553 2 H s 53 5.916154 4 H s - 32 4.950931 2 H s 52 4.860526 4 H s - 10 -4.688961 1 Li s 94 -4.443371 6 Li s - 123 -3.016489 7 Li s 65 -2.934355 5 Li s - 124 -2.816991 7 Li px 68 -2.762763 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.990656D-01 - MO Center= -8.0D-02, -1.2D+00, -1.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.207201 1 Li s 102 -11.984315 6 Li s - 10 -4.863889 1 Li s 6 -4.579626 1 Li s - 94 4.519118 6 Li s 7 -3.941023 1 Li px - 95 -3.851920 6 Li px 9 -3.737270 1 Li pz - 97 -3.741039 6 Li pz 73 -3.169313 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157479D-01 - MO Center= -5.4D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 10.171740 2 H s 53 -10.220083 4 H s - 69 6.629674 5 Li s 127 -6.637297 7 Li s - 52 -5.291182 4 H s 32 5.236330 2 H s - 123 -4.214261 7 Li s 65 4.181624 5 Li s - 68 3.716458 5 Li pz 97 -3.705269 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.426907D-01 - MO Center= -2.8D-01, -2.6D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.489590 1 Li s 73 -5.241752 5 Li s - 131 -5.143138 7 Li s 65 3.493910 5 Li s - 123 3.392642 7 Li s 53 -3.088932 4 H s - 69 2.978151 5 Li s 33 -2.948371 2 H s - 127 2.868533 7 Li s 10 -2.752536 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.576837D-01 - MO Center= -1.6D-01, 2.8D-01, -1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.142730 6 Li s 73 -4.813500 5 Li s - 131 -4.592219 7 Li s 33 -2.482144 2 H s - 53 -2.392168 4 H s 10 -2.123150 1 Li s - 14 1.801535 1 Li s 6 -1.789185 1 Li s - 94 -1.781868 6 Li s 127 1.721250 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648504D-01 - MO Center= -1.4D-01, 9.6D-01, -1.2D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.941041 6 Li s 131 -4.596677 7 Li s - 73 -4.458833 5 Li s 33 3.962270 2 H s - 53 3.964460 4 H s 14 -3.416365 1 Li s - 98 -2.473129 6 Li s 103 -2.112883 6 Li px - 105 -2.070931 6 Li pz 149 1.212391 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.745982D-01 - MO Center= -3.8D-01, -1.4D+00, -3.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.254967 1 Li s 131 -3.383553 7 Li s - 73 -3.280599 5 Li s 94 -2.891834 6 Li s - 98 -1.854874 6 Li s 10 1.512560 1 Li s - 102 1.476651 6 Li s 115 1.326536 6 Li dyy - 66 -1.207618 5 Li px 126 -1.207498 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818244D-01 - MO Center= -3.0D-01, -1.4D+00, -3.0D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.329696 5 Li s 131 -12.284799 7 Li s - 33 5.609531 2 H s 53 -5.608013 4 H s - 17 5.316239 1 Li pz 15 -5.248078 1 Li px - 123 2.413571 7 Li s 65 -2.370265 5 Li s - 32 2.214657 2 H s 52 -2.182109 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880700D-01 - MO Center= 2.1D-01, -9.9D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.142047 6 Li s 96 1.047226 6 Li py - 92 -0.899391 6 Li py 100 -0.650573 6 Li py - 67 0.574751 5 Li py 125 0.568988 7 Li py - 73 0.524215 5 Li s 63 -0.517141 5 Li py - 121 -0.516850 7 Li py 97 -0.410251 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.901451D-01 - MO Center= -6.4D-01, -1.4D+00, -3.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.908199 6 Li s 14 -2.550334 1 Li s - 53 -1.295492 4 H s 94 -1.285264 6 Li s - 126 1.092729 7 Li pz 66 1.041079 5 Li px - 33 -0.980649 2 H s 17 -0.791630 1 Li pz - 15 -0.729599 1 Li px 115 0.686369 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935970D-01 - MO Center= 2.0D-01, -1.1D+00, -6.3D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.457278 2 H s 53 -2.276559 4 H s - 73 1.167495 5 Li s 131 -1.080118 7 Li s - 13 -0.949451 1 Li pz 11 0.853284 1 Li px - 51 -0.730115 4 H s 31 0.710050 2 H s - 88 0.711367 5 Li dzz 101 -0.704445 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096787D-01 - MO Center= -2.0D+00, -1.3D+00, 1.4D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.183462 7 Li py 121 -0.986398 7 Li py - 129 -0.838218 7 Li py 53 0.820572 4 H s - 97 0.707386 6 Li pz 92 0.632993 6 Li py - 33 0.602520 2 H s 95 0.601252 6 Li px - 100 0.603676 6 Li py 96 -0.581657 6 Li py - - Vector 89 Occ=0.000000D+00 E= 4.099384D-01 - MO Center= 1.2D+00, -1.4D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.258390 5 Li py 63 -1.028681 5 Li py - 71 -0.849699 5 Li py 33 0.725659 2 H s - 95 0.605682 6 Li px 28 0.579182 1 Li dyz - 68 -0.534178 5 Li pz 53 0.471444 4 H s - 92 0.473362 6 Li py 97 0.457818 6 Li pz - - Vector 90 Occ=0.000000D+00 E= 4.136811D-01 - MO Center= 1.3D-01, -1.2D+00, 9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.368832 2 H s 53 4.245822 4 H s - 26 3.119295 1 Li dxz 95 2.897414 6 Li px - 97 2.770291 6 Li pz 112 -2.534749 6 Li dxx - 9 2.515836 1 Li pz 7 2.497320 1 Li px - 117 -2.473790 6 Li dzz 102 -2.367769 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322480D-01 - MO Center= -1.9D-01, -1.3D+00, -2.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.862594 4 H s 33 5.470332 2 H s - 97 -3.210327 6 Li pz 95 2.993070 6 Li px - 52 -2.847967 4 H s 32 2.726733 2 H s - 69 2.568155 5 Li s 131 2.526592 7 Li s - 73 -2.512931 5 Li s 127 -2.485655 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471061D-01 - MO Center= -5.0D-01, -8.0D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.883238 2 H s 53 6.574694 4 H s - 98 -4.213887 6 Li s 26 -3.998863 1 Li dxz - 68 -3.241742 5 Li pz 124 -3.247345 7 Li px - 88 -2.980427 5 Li dzz 141 -2.965590 7 Li dxx - 146 -2.644329 7 Li dzz 83 -2.628783 5 Li dxx - - Vector 93 Occ=0.000000D+00 E= 4.530273D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.707073 1 Li py 33 -1.265571 2 H s - 53 -1.248038 4 H s 4 -1.203780 1 Li py - 12 -1.150717 1 Li py 98 0.844672 6 Li s - 16 0.734621 1 Li py 68 0.665473 5 Li pz - 124 0.660036 7 Li px 88 0.558332 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596422D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.444952 7 Li s 73 1.417199 5 Li s - 7 0.857323 1 Li px 9 -0.858983 1 Li pz - 52 -0.711207 4 H s 32 0.661049 2 H s - 49 0.401900 3 H pz 156 0.399666 8 H pz - 47 -0.395441 3 H px 13 0.391842 1 Li pz - - Vector 95 Occ=0.000000D+00 E= 4.734520D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.056820 5 Li s 131 -6.982838 7 Li s - 52 5.310679 4 H s 32 -5.282156 2 H s - 53 5.051844 4 H s 69 -5.076093 5 Li s - 127 4.982062 7 Li s 33 -4.909372 2 H s - 9 4.200054 1 Li pz 7 -3.982297 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.905039D-01 - MO Center= -2.4D-01, -8.2D-02, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.262346 1 Li dxx 29 3.212860 1 Li dzz - 95 2.509803 6 Li px 7 2.466958 1 Li px - 97 2.305758 6 Li pz 9 2.186354 1 Li pz - 102 2.194309 6 Li s 6 -1.947691 1 Li s - 33 1.892752 2 H s 112 -1.891905 6 Li dxx - - Vector 97 Occ=0.000000D+00 E= 5.112713D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.515663 6 Li s 53 -5.314053 4 H s - 33 -5.064860 2 H s 94 2.474196 6 Li s - 99 -1.760603 6 Li px 68 1.727916 5 Li pz - 101 -1.731318 6 Li pz 124 1.688404 7 Li px - 88 1.616555 5 Li dzz 141 1.610314 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781591D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436828 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781072D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436804 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771886D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587387 6 Li s 90 0.434268 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751601D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587408 1 Li s 2 0.432851 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418513D-01 - MO Center= 9.3D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246523 3 H s 148 0.247079 8 H s - 102 0.203717 6 Li s 42 0.193313 3 H s - 149 0.184608 8 H s 40 0.182146 3 H s - 147 0.181915 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898892D-01 - MO Center= -9.9D-02, -1.3D+00, -8.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.349669 2 H s 52 0.346727 4 H s - 31 0.166318 2 H s 51 0.164745 4 H s - 6 0.162628 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628477D-01 - MO Center= -7.8D-02, -1.3D+00, -1.0D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.372889 4 H s 32 0.369354 2 H s - 51 -0.186388 4 H s 31 0.185019 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580171D-01 - MO Center= -1.4D+00, -1.8D+00, -5.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.488557 7 Li s 123 0.446325 7 Li s - 69 0.430260 5 Li s 65 0.387286 5 Li s - 102 -0.324488 6 Li s 131 0.238219 7 Li s - 33 -0.228307 2 H s 53 -0.194067 4 H s - 124 -0.192421 7 Li px 73 0.167273 5 Li s - - Vector 9 Occ=0.000000D+00 E=-1.549933D-01 - MO Center= -4.9D-01, -1.7D+00, -1.3D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.546812 5 Li s 131 -0.514437 7 Li s - 65 0.443742 5 Li s 69 0.433091 5 Li s - 123 -0.386869 7 Li s 127 -0.370305 7 Li s - 53 -0.243638 4 H s 17 0.240980 1 Li pz - 15 -0.232277 1 Li px 68 -0.219272 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444194D-01 - MO Center= 1.5D+00, -4.8D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648347 6 Li s 14 -0.556654 1 Li s - 102 0.347829 6 Li s 94 0.322042 6 Li s - 6 -0.197245 1 Li s 10 -0.191493 1 Li s - 101 0.168158 6 Li pz 99 0.167255 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249799D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.517565 6 Li s 14 -0.415374 1 Li s - 100 0.326113 6 Li py 98 -0.321598 6 Li s - 53 0.214643 4 H s 33 0.210145 2 H s - 129 0.196619 7 Li py 71 0.191335 5 Li py - 10 -0.157482 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225549D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997019 1 Li s 10 0.944988 1 Li s - 73 -0.423084 5 Li s 131 -0.411684 7 Li s - 33 -0.229709 2 H s 53 -0.225755 4 H s - 6 0.183902 1 Li s 130 -0.179934 7 Li pz - 70 -0.177770 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081388D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.598004 2 H s 53 -0.586269 4 H s - 101 -0.461124 6 Li pz 99 0.454105 6 Li px - 73 -0.336018 5 Li s 131 0.331039 7 Li s - 70 0.308736 5 Li px 130 -0.308504 7 Li pz - 105 -0.198999 6 Li pz 103 0.194482 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036273D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.462201 7 Li py 71 0.457695 5 Li py - 131 -0.242133 7 Li s 73 0.229981 5 Li s - 125 -0.180775 7 Li py 67 0.179172 5 Li py - 70 -0.158839 5 Li px 130 0.157001 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.956560D-02 - MO Center= 1.4D-01, -6.3D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.351584 6 Li s 33 -1.482313 2 H s - 53 -1.485303 4 H s 14 -0.869418 1 Li s - 98 0.867784 6 Li s 100 -0.657488 6 Li py - 43 0.621567 3 H s 150 -0.573759 8 H s - 127 0.544131 7 Li s 69 0.532682 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.534660D-02 - MO Center= 4.8D-01, -8.8D-01, 4.5D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.537930 1 Li s 102 -1.102886 6 Li s - 98 1.022896 6 Li s 100 -0.966075 6 Li py - 12 0.384167 1 Li py 73 -0.372263 5 Li s - 131 -0.363409 7 Li s 104 -0.347238 6 Li py - 10 -0.341301 1 Li s 150 -0.301995 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.685808D-02 - MO Center= 4.1D-01, -8.8D-01, 4.0D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.507526 5 Li s 131 -2.282006 7 Li s - 33 1.473388 2 H s 53 -1.419701 4 H s - 15 -1.186073 1 Li px 17 1.139459 1 Li pz - 99 0.848499 6 Li px 101 -0.816761 6 Li pz - 74 -0.662050 5 Li px 134 0.641980 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.667383D-02 - MO Center= 1.1D-01, 1.2D-01, 1.3D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.758402 1 Li s 131 -2.759629 7 Li s - 73 -2.607076 5 Li s 43 1.049563 3 H s - 150 -1.031945 8 H s 17 0.763670 1 Li pz - 98 0.758152 6 Li s 15 0.685342 1 Li px - 53 -0.661542 4 H s 132 -0.613926 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.104453D-02 - MO Center= 4.6D-02, 3.9D-01, 3.5D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.006866 6 Li s 73 -1.534176 5 Li s - 131 -1.531745 7 Li s 14 0.729127 1 Li s - 12 -0.661759 1 Li py 98 -0.661535 6 Li s - 150 0.604111 8 H s 16 -0.503132 1 Li py - 76 -0.476645 5 Li pz 132 -0.477137 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.704963D-02 - MO Center= 9.8D-01, -3.2D-01, 9.5D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.127699 6 Li s 131 -0.994736 7 Li s - 73 -0.964360 5 Li s 12 0.921433 1 Li py - 98 -0.861718 6 Li s 150 0.771855 8 H s - 14 0.694079 1 Li s 43 -0.579661 3 H s - 16 0.522197 1 Li py 71 -0.459277 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.093574D-02 - MO Center= 8.0D-02, -1.4D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.162768 1 Li s 102 -3.458227 6 Li s - 33 -1.678333 2 H s 53 -1.682210 4 H s - 98 1.533501 6 Li s 43 -1.275846 3 H s - 150 1.044741 8 H s 103 0.769359 6 Li px - 105 0.762742 6 Li pz 15 0.720968 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596604D-02 - MO Center= 2.6D-01, -8.6D-01, 4.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.738070 7 Li s 73 7.651044 5 Li s - 103 -1.763894 6 Li px 105 1.765556 6 Li pz - 76 1.588357 5 Li pz 132 -1.589595 7 Li px - 69 1.526124 5 Li s 127 -1.504881 7 Li s - 17 1.433559 1 Li pz 15 -1.406885 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.429773D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.222571 5 Li s 131 1.626563 7 Li s - 14 -1.497429 1 Li s 102 -1.345951 6 Li s - 15 -0.532488 1 Li px 127 -0.469718 7 Li s - 17 -0.370793 1 Li pz 33 0.346192 2 H s - 65 -0.344857 5 Li s 69 -0.345798 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963828D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.441190 7 Li s 73 9.368325 5 Li s - 15 -2.823813 1 Li px 17 2.832258 1 Li pz - 76 2.209756 5 Li pz 132 -2.194622 7 Li px - 127 -1.794966 7 Li s 69 1.765910 5 Li s - 134 1.618572 7 Li pz 74 -1.540340 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.908896D-02 - MO Center= -7.3D-01, -8.0D-01, -7.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.203440 1 Li s 102 -5.588435 6 Li s - 150 1.725851 8 H s 43 -1.631004 3 H s - 10 -1.106212 1 Li s 17 1.049235 1 Li pz - 15 0.951241 1 Li px 104 0.911696 6 Li py - 105 0.759892 6 Li pz 103 0.735410 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.644326D-02 - MO Center= -1.2D-01, -7.1D-01, 2.7D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.603733 1 Li s 102 -9.109425 6 Li s - 131 -7.576514 7 Li s 73 -4.446826 5 Li s - 10 3.647690 1 Li s 17 2.661928 1 Li pz - 150 2.011464 8 H s 43 -1.874843 3 H s - 134 1.787986 7 Li pz 15 1.611523 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.604399D-02 - MO Center= 6.3D-01, -1.3D+00, 3.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.577738 5 Li s 131 -18.293654 7 Li s - 15 -6.609739 1 Li px 17 6.329937 1 Li pz - 74 -3.203605 5 Li px 134 2.929416 7 Li pz - 76 2.747911 5 Li pz 103 -2.571930 6 Li px - 132 -2.466517 7 Li px 105 2.442550 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.310408D-02 - MO Center= -8.5D-01, -1.2D+00, -7.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.199758 5 Li s 131 -7.137739 7 Li s - 15 -2.908484 1 Li px 17 2.859834 1 Li pz - 74 -1.669029 5 Li px 134 1.665545 7 Li pz - 133 -0.928654 7 Li py 75 0.888684 5 Li py - 76 0.654465 5 Li pz 132 -0.621390 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.139230D-02 - MO Center= -5.4D-01, 2.7D-01, -5.9D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.769041 1 Li s 102 -26.720694 6 Li s - 103 4.810212 6 Li px 105 4.725222 6 Li pz - 10 3.905343 1 Li s 15 3.517689 1 Li px - 17 3.454317 1 Li pz 16 3.186385 1 Li py - 98 -2.558672 6 Li s 11 1.508310 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.695953D-02 - MO Center= 3.7D-01, -3.8D-01, 3.6D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.292441 1 Li s 131 -10.869442 7 Li s - 73 -10.804212 5 Li s 102 -7.500452 6 Li s - 10 3.912701 1 Li s 15 2.253310 1 Li px - 17 2.261039 1 Li pz 76 -2.121981 5 Li pz - 132 -2.108190 7 Li px 103 1.961717 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.471791D-02 - MO Center= -5.8D-01, -2.7D+00, -6.0D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -27.416458 6 Li s 14 27.097148 1 Li s - 98 -5.949614 6 Li s 15 4.370604 1 Li px - 17 4.147709 1 Li pz 103 3.657691 6 Li px - 105 3.600724 6 Li pz 104 3.512065 6 Li py - 16 2.508824 1 Li py 10 2.280658 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.238568D-02 - MO Center= -9.7D-01, -1.8D+00, -9.2D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.094431 6 Li s 73 -12.759842 5 Li s - 131 -12.569041 7 Li s 14 5.676717 1 Li s - 76 -4.474740 5 Li pz 132 -4.449968 7 Li px - 103 -2.780680 6 Li px 105 -2.715153 6 Li pz - 104 -1.924867 6 Li py 98 -1.348518 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.823336D-02 - MO Center= -6.9D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.899635 1 Li s 102 -7.768834 6 Li s - 16 -3.528643 1 Li py 17 2.582965 1 Li pz - 75 2.511206 5 Li py 133 2.515016 7 Li py - 15 2.443559 1 Li px 131 -1.697192 7 Li s - 103 1.476799 6 Li px 105 1.405535 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.751830D-02 - MO Center= 8.0D-01, -8.6D-01, 8.0D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.122963 7 Li s 73 7.970175 5 Li s - 17 6.777242 1 Li pz 15 -6.692249 1 Li px - 105 -4.743902 6 Li pz 103 4.657903 6 Li px - 134 4.207864 7 Li pz 74 -4.152134 5 Li px - 33 -1.617344 2 H s 53 1.571316 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.601870D-02 - MO Center= 1.4D+00, -5.8D-01, 1.8D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.270121 6 Li s 14 12.079235 1 Li s - 98 7.468692 6 Li s 33 -4.402375 2 H s - 53 -4.164857 4 H s 73 3.900191 5 Li s - 10 -3.626036 1 Li s 105 3.533468 6 Li pz - 131 -3.389393 7 Li s 103 3.052400 6 Li px - - Vector 36 Occ=0.000000D+00 E=-2.560169D-02 - MO Center= -1.5D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.797519 5 Li s 131 -51.861183 7 Li s - 17 20.849440 1 Li pz 15 -20.721519 1 Li px - 134 8.217873 7 Li pz 74 -8.056270 5 Li px - 76 7.929093 5 Li pz 132 -7.772680 7 Li px - 103 -3.630974 6 Li px 105 3.206229 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.378331D-02 - MO Center= -5.0D-02, -1.5D+00, -3.6D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.993231 1 Li s 73 -19.707750 5 Li s - 131 -19.088246 7 Li s 74 4.870029 5 Li px - 134 4.846805 7 Li pz 10 -4.197023 1 Li s - 102 -4.083243 6 Li s 76 -3.631049 5 Li pz - 132 -3.444759 7 Li px 15 2.418150 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.208106D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.331190 6 Li s 73 -18.189857 5 Li s - 131 -17.619885 7 Li s 14 10.570042 1 Li s - 74 4.553366 5 Li px 134 4.500341 7 Li pz - 103 -4.172410 6 Li px 105 -4.128481 6 Li pz - 17 -3.534434 1 Li pz 10 3.463982 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.825955D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.302841 5 Li s 131 -77.395843 7 Li s - 17 40.730483 1 Li pz 15 -40.112887 1 Li px - 74 -15.050535 5 Li px 134 15.019522 7 Li pz - 76 6.432329 5 Li pz 132 -6.121423 7 Li px - 75 -2.777586 5 Li py 133 2.704513 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.095311D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.030123 7 Li s 73 24.834110 5 Li s - 17 13.787285 1 Li pz 15 -13.517432 1 Li px - 69 6.019856 5 Li s 127 -5.920953 7 Li s - 13 4.702887 1 Li pz 11 -4.665469 1 Li px - 134 3.782024 7 Li pz 74 -3.693977 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.350558D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.358800 1 Li s 73 -14.937057 5 Li s - 131 -13.812203 7 Li s 98 5.970744 6 Li s - 10 -4.508695 1 Li s 102 -3.339930 6 Li s - 15 3.174588 1 Li px 74 3.009829 5 Li px - 76 -2.989842 5 Li pz 134 2.863874 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.914435D-04 - MO Center= -1.0D-01, -2.2D+00, -6.8D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.892933 1 Li s 73 -3.394345 5 Li s - 131 -3.080273 7 Li s 16 1.465977 1 Li py - 98 1.011683 6 Li s 12 -0.811649 1 Li py - 104 0.799022 6 Li py 74 0.739646 5 Li px - 100 -0.684811 6 Li py 134 0.685291 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.350607D-03 - MO Center= -9.0D-01, -8.7D-01, -8.2D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.619921 1 Li s 102 -10.119071 6 Li s - 10 3.685436 1 Li s 98 2.456163 6 Li s - 33 -2.060409 2 H s 53 -2.049473 4 H s - 73 -1.802222 5 Li s 105 1.800134 6 Li pz - 131 -1.756198 7 Li s 103 1.741169 6 Li px - - Vector 44 Occ=0.000000D+00 E= 1.248836D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -1.447228 5 Li s 129 -1.384545 7 Li py - 131 1.373701 7 Li s 71 1.361942 5 Li py - 125 0.917974 7 Li py 67 -0.910082 5 Li py - 17 -0.904706 1 Li pz 15 0.848543 1 Li px - 133 0.826054 7 Li py 75 -0.791132 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.304949D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.308268 5 Li s 131 -16.266627 7 Li s - 17 12.821134 1 Li pz 15 -12.373893 1 Li px - 134 3.677611 7 Li pz 74 -3.649273 5 Li px - 103 3.360936 6 Li px 69 3.168345 5 Li s - 105 -3.115097 6 Li pz 127 -3.128203 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.508683D-02 - MO Center= 1.2D-01, 2.2D-01, 1.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.250434 1 Li s 102 -18.916407 6 Li s - 73 -7.674510 5 Li s 131 -7.641571 7 Li s - 98 -4.470066 6 Li s 15 3.976488 1 Li px - 17 3.821140 1 Li pz 105 3.633794 6 Li pz - 103 3.600636 6 Li px 127 3.442211 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.827899D-02 - MO Center= 6.2D-02, 5.1D-01, 8.2D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.180395 6 Li s 131 -21.695412 7 Li s - 73 -21.224156 5 Li s 14 20.772010 1 Li s - 76 -4.539648 5 Li pz 132 -4.550267 7 Li px - 10 -3.293978 1 Li s 134 3.301735 7 Li pz - 103 -3.243297 6 Li px 74 3.161457 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.153489D-02 - MO Center= -6.5D-01, -1.5D+00, -7.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.961711 6 Li s 14 -31.798235 1 Li s - 98 -8.603899 6 Li s 103 -6.362354 6 Li px - 105 -6.383916 6 Li pz 10 5.810406 1 Li s - 73 -5.430860 5 Li s 15 -5.182053 1 Li px - 17 -5.122056 1 Li pz 131 -5.135696 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.692356D-02 - MO Center= 1.7D-01, -1.4D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.730520 6 Li s 131 -7.187203 7 Li s - 73 -6.244686 5 Li s 104 -2.076989 6 Li py - 103 -2.063180 6 Li px 105 -1.980164 6 Li pz - 132 -1.859562 7 Li px 14 -1.786741 1 Li s - 76 -1.748319 5 Li pz 16 -1.456300 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.947809D-02 - MO Center= -4.3D-01, -1.5D+00, -5.0D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.779654 5 Li s 131 -25.236175 7 Li s - 17 9.438187 1 Li pz 15 -9.368818 1 Li px - 69 -5.070319 5 Li s 127 5.025434 7 Li s - 76 4.176684 5 Li pz 132 -4.027045 7 Li px - 74 -3.108744 5 Li px 134 3.104528 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.160423D-02 - MO Center= -9.5D-01, -1.8D+00, -9.5D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 45.962305 5 Li s 131 -45.462874 7 Li s - 17 22.371198 1 Li pz 15 -22.048726 1 Li px - 74 -8.612924 5 Li px 134 8.638919 7 Li pz - 69 -7.870172 5 Li s 127 7.850644 7 Li s - 13 -6.472464 1 Li pz 11 6.406202 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.118692D-02 - MO Center= -6.5D-01, -1.7D+00, -6.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.347774 1 Li py 16 -2.075025 1 Li py - 14 1.324480 1 Li s 8 -1.260752 1 Li py - 75 0.890789 5 Li py 133 0.881579 7 Li py - 100 -0.846049 6 Li py 71 -0.836885 5 Li py - 129 -0.827107 7 Li py 73 -0.750368 5 Li s - - Vector 53 Occ=0.000000D+00 E= 4.427728D-02 - MO Center= -1.6D+00, -2.0D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.009864 1 Li s 73 -14.421485 5 Li s - 131 -13.953656 7 Li s 10 -5.166093 1 Li s - 98 -4.962806 6 Li s 74 3.568764 5 Li px - 134 3.519561 7 Li pz 33 3.410304 2 H s - 53 3.374314 4 H s 69 2.759737 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.338496D-02 - MO Center= -2.5D-01, -1.6D+00, -1.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.074042 2 H s 73 2.894053 5 Li s - 131 -1.999217 7 Li s 53 -1.578426 4 H s - 127 -1.532602 7 Li s 17 1.381358 1 Li pz - 15 -1.350402 1 Li px 69 0.823351 5 Li s - 87 0.705063 5 Li dyz 142 -0.707392 7 Li dxy - - Vector 55 Occ=0.000000D+00 E= 5.713574D-02 - MO Center= -2.8D-02, -1.2D+00, -1.0D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.205038 6 Li s 33 -9.062002 2 H s - 53 -9.033412 4 H s 10 -8.421561 1 Li s - 14 7.866758 1 Li s 73 -5.263686 5 Li s - 131 -5.179541 7 Li s 127 4.676152 7 Li s - 69 4.575992 5 Li s 99 -2.739296 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.015730D-02 - MO Center= -3.6D-01, -1.3D+00, -4.5D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.469255 4 H s 131 -11.307803 7 Li s - 73 11.194024 5 Li s 33 11.131459 2 H s - 17 6.893550 1 Li pz 15 -6.808027 1 Li px - 69 6.402781 5 Li s 127 -6.214195 7 Li s - 72 2.480537 5 Li pz 128 -2.404860 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.119690D-02 - MO Center= -4.0D-01, -1.8D-02, -3.7D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.541982 2 H s 53 7.509975 4 H s - 10 -3.631758 1 Li s 14 2.907432 1 Li s - 69 -2.480520 5 Li s 127 -2.445558 7 Li s - 150 -1.950203 8 H s 43 1.926355 3 H s - 13 -1.743022 1 Li pz 11 -1.694640 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.661882D-02 - MO Center= 3.6D-01, 1.2D+00, 3.5D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.858833 6 Li s 33 6.841783 2 H s - 53 6.585514 4 H s 131 -3.871848 7 Li s - 73 -3.732151 5 Li s 43 -2.967884 3 H s - 10 -2.706640 1 Li s 98 -2.559220 6 Li s - 127 -2.420597 7 Li s 150 2.417389 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.418681D-02 - MO Center= -5.3D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.020245 4 H s 33 6.875570 2 H s - 73 5.675740 5 Li s 131 -5.509202 7 Li s - 17 2.777637 1 Li pz 15 -2.740975 1 Li px - 68 1.515875 5 Li pz 124 -1.509133 7 Li px - 65 1.498250 5 Li s 97 -1.493215 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.190936D-02 - MO Center= -3.1D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.227695 5 Li s 127 -10.069910 7 Li s - 53 -7.486771 4 H s 33 7.415491 2 H s - 13 6.229057 1 Li pz 11 -6.176338 1 Li px - 73 -5.510703 5 Li s 131 5.180354 7 Li s - 70 -2.999010 5 Li px 130 2.989542 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.414818D-02 - MO Center= -3.1D-02, 1.9D-01, -3.2D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.586396 6 Li s 150 -2.459028 8 H s - 43 2.006190 3 H s 131 -1.906408 7 Li s - 98 1.514139 6 Li s 149 1.427290 8 H s - 33 -1.330412 2 H s 73 -1.316906 5 Li s - 42 -1.207229 3 H s 127 1.136507 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007488D-01 - MO Center= -7.7D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761957 7 Li dyz 84 0.746455 5 Li dxy - 28 0.375088 1 Li dyz 25 -0.369638 1 Li dxy - 144 -0.317958 7 Li dyy 143 0.315568 7 Li dxz - 86 0.309837 5 Li dyy 85 -0.298638 5 Li dxz - 113 0.270489 6 Li dxy 116 -0.269355 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.261418D-01 - MO Center= 5.4D-02, -1.2D+00, 3.5D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.897128 2 H s 53 -3.911254 4 H s - 10 3.703716 1 Li s 94 1.965105 6 Li s - 102 1.808095 6 Li s 14 -1.466268 1 Li s - 95 -1.430257 6 Li px 97 -1.433060 6 Li pz - 68 1.213035 5 Li pz 124 1.183113 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.338260D-01 - MO Center= -6.1D-01, -1.5D+00, -3.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.434617 4 H s 33 4.121407 2 H s - 11 2.622550 1 Li px 13 -2.610407 1 Li pz - 127 2.223549 7 Li s 69 -2.194827 5 Li s - 130 -1.096559 7 Li pz 70 1.086163 5 Li px - 65 1.021593 5 Li s 123 -0.979759 7 Li s - - Vector 65 Occ=0.000000D+00 E= 1.400778D-01 - MO Center= -6.5D-01, -1.7D+00, -8.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.938772 2 H s 53 3.755252 4 H s - 10 -2.257136 1 Li s 14 1.462785 1 Li s - 98 -1.044870 6 Li s 94 -1.014740 6 Li s - 13 -0.987669 1 Li pz 69 -0.941531 5 Li s - 102 -0.865791 6 Li s 84 -0.836277 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.438229D-01 - MO Center= -7.5D-01, -1.6D+00, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.848499 6 Li s 73 -1.379247 5 Li s - 131 -1.350273 7 Li s 14 -0.988010 1 Li s - 84 -0.737975 5 Li dxy 145 -0.730593 7 Li dyz - 33 -0.601083 2 H s 53 -0.594074 4 H s - 103 -0.595138 6 Li px 105 -0.586371 6 Li pz - - Vector 67 Occ=0.000000D+00 E= 1.671775D-01 - MO Center= -4.6D-01, -1.4D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.402853 6 Li s 87 -0.891785 5 Li dyz - 142 -0.880181 7 Li dxy 73 -0.852299 5 Li s - 131 -0.836599 7 Li s 145 0.767909 7 Li dyz - 84 0.754366 5 Li dxy 14 -0.596612 1 Li s - 43 -0.430695 3 H s 113 -0.405438 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.834300D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.065799 6 Li dyz 113 1.043027 6 Li dxy - 87 -0.661305 5 Li dyz 142 0.649580 7 Li dxy - 112 -0.324973 6 Li dxx 117 0.315619 6 Li dzz - 85 0.289047 5 Li dxz 86 -0.288949 5 Li dyy - 144 0.288268 7 Li dyy 143 -0.275208 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981749D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.451734 6 Li s 33 -2.453545 2 H s - 53 -2.400077 4 H s 102 -1.646512 6 Li s - 127 -1.514555 7 Li s 69 -1.482182 5 Li s - 99 -1.333992 6 Li px 101 -1.307887 6 Li pz - 14 1.249154 1 Li s 85 1.128741 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140109D-01 - MO Center= -2.7D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.326746 2 H s 53 12.171232 4 H s - 98 -9.248262 6 Li s 14 -5.484188 1 Li s - 94 -3.942101 6 Li s 69 -3.388714 5 Li s - 127 -3.399790 7 Li s 6 -2.831679 1 Li s - 123 -2.586843 7 Li s 65 -2.540791 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.241277D-01 - MO Center= 3.2D-01, -1.0D+00, 3.0D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.625367 6 Li s 14 -4.528548 1 Li s - 33 -3.049850 2 H s 53 -2.926538 4 H s - 73 2.263988 5 Li s 131 2.227865 7 Li s - 32 -1.601842 2 H s 52 -1.530912 4 H s - 114 -1.250410 6 Li dxz 94 1.227301 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346180D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.313112 5 Li s 131 -6.209777 7 Li s - 17 4.590465 1 Li pz 15 -4.521273 1 Li px - 69 2.855591 5 Li s 127 -2.831408 7 Li s - 33 2.335525 2 H s 53 -2.330954 4 H s - 52 -1.568878 4 H s 32 1.535603 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.457516D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.696974 4 H s 33 6.588137 2 H s - 73 -5.143571 5 Li s 131 5.069034 7 Li s - 69 2.785753 5 Li s 127 -2.777486 7 Li s - 15 2.024732 1 Li px 17 -2.024176 1 Li pz - 32 1.998874 2 H s 52 -1.940943 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542163D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.371254 6 Li s 14 -1.243772 1 Li s - 113 -1.037048 6 Li dxy 116 -1.035111 6 Li dyz - 25 -1.017435 1 Li dxy 28 -1.003117 1 Li dyz - 26 0.848331 1 Li dxz 27 -0.835764 1 Li dyy - 115 -0.786734 6 Li dyy 98 0.681686 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765053D-01 - MO Center= -6.4D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.959908 1 Li s 53 -5.610371 4 H s - 94 5.337035 6 Li s 52 -5.184645 4 H s - 33 -4.845326 2 H s 32 -4.740053 2 H s - 102 -3.466046 6 Li s 97 -3.427945 6 Li pz - 68 3.333599 5 Li pz 65 3.205555 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.780742D-01 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.386506 2 H s 53 -2.291295 4 H s - 32 1.596466 2 H s 52 -1.466315 4 H s - 25 -1.186940 1 Li dxy 28 1.184423 1 Li dyz - 145 0.928242 7 Li dyz 84 -0.917724 5 Li dxy - 95 0.880740 6 Li px 97 -0.848656 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 2.809220D-01 - MO Center= -8.7D-01, -1.7D+00, -7.5D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.089310 2 H s 53 -8.754164 4 H s - 32 5.846781 2 H s 52 -5.520775 4 H s - 127 -3.306085 7 Li s 95 3.269766 6 Li px - 97 -3.234946 6 Li pz 69 3.147464 5 Li s - 124 -3.100891 7 Li px 68 2.889418 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.997191D-01 - MO Center= -4.2D-01, -1.4D+00, -4.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.785344 1 Li s 102 -11.875874 6 Li s - 10 -5.584643 1 Li s 6 -4.827068 1 Li s - 7 -3.795461 1 Li px 9 -3.634556 1 Li pz - 94 3.006662 6 Li s 95 -3.009924 6 Li px - 97 -2.876120 6 Li pz 98 2.707808 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125393D-01 - MO Center= -6.4D-01, -1.6D+00, -6.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.818654 2 H s 53 -6.833697 4 H s - 69 6.054019 5 Li s 127 -6.059698 7 Li s - 131 5.386462 7 Li s 73 -5.270428 5 Li s - 123 -3.644879 7 Li s 65 3.623822 5 Li s - 52 -3.406304 4 H s 32 3.373718 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316618D-01 - MO Center= -3.2D-01, -7.8D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.557108 1 Li s 73 -6.502654 5 Li s - 131 -6.341339 7 Li s 10 -2.703255 1 Li s - 65 2.535538 5 Li s 123 2.440038 7 Li s - 26 1.986430 1 Li dxz 102 1.890624 6 Li s - 69 1.840796 5 Li s 127 1.753812 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.610639D-01 - MO Center= 5.1D-01, 3.0D+00, 5.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.992599 6 Li s 131 -5.435756 7 Li s - 73 -4.973666 5 Li s 14 -3.810632 1 Li s - 33 3.824147 2 H s 53 3.640406 4 H s - 98 -2.852474 6 Li s 103 -2.447757 6 Li px - 105 -2.378178 6 Li pz 149 1.593815 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.619036D-01 - MO Center= -5.4D-01, -1.5D+00, -3.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.266136 1 Li s 33 -3.148157 2 H s - 73 -2.750433 5 Li s 53 -1.801579 4 H s - 127 1.314740 7 Li s 6 -1.257319 1 Li s - 69 1.212729 5 Li s 10 -1.139491 1 Li s - 98 1.052850 6 Li s 112 0.877294 6 Li dxx - - Vector 83 Occ=0.000000D+00 E= 3.625723D-01 - MO Center= -3.0D-01, -8.5D-01, -2.2D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.176121 5 Li s 14 -4.113146 1 Li s - 102 -3.842350 6 Li s 33 3.672728 2 H s - 131 2.487485 7 Li s 53 2.150677 4 H s - 10 1.990818 1 Li s 6 1.882751 1 Li s - 127 -1.788789 7 Li s 69 -1.630592 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.639454D-01 - MO Center= -3.0D-01, -1.4D+00, -3.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.452508 7 Li s 73 12.620952 5 Li s - 53 -8.205190 4 H s 33 7.137575 2 H s - 17 5.905758 1 Li pz 15 -5.756660 1 Li px - 52 -3.213906 4 H s 32 3.150259 2 H s - 97 -2.607138 6 Li pz 95 2.463300 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715253D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.522548 1 Li s 94 -2.437572 6 Li s - 10 2.413400 1 Li s 98 -2.043514 6 Li s - 102 -1.889916 6 Li s 53 1.410708 4 H s - 6 1.195915 1 Li s 33 1.158136 2 H s - 69 -1.140210 5 Li s 127 -1.043021 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733096D-01 - MO Center= -7.1D-01, -1.6D+00, -8.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.162249 5 Li py 125 -1.138123 7 Li py - 63 -0.830784 5 Li py 121 0.811444 7 Li py - 71 -0.710453 5 Li py 129 0.694345 7 Li py - 28 0.529648 1 Li dyz 25 -0.524871 1 Li dxy - 66 -0.349406 5 Li px 68 -0.346278 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866795D-01 - MO Center= -8.3D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.474492 6 Li s 53 -2.998970 4 H s - 33 -2.404258 2 H s 94 -1.918010 6 Li s - 73 -1.890534 5 Li s 131 -1.719914 7 Li s - 115 1.593708 6 Li dyy 117 1.571386 6 Li dzz - 112 1.460031 6 Li dxx 69 1.209172 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890926D-01 - MO Center= 2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.966405 2 H s 53 -2.427446 4 H s - 13 -0.994256 1 Li pz 11 0.788766 1 Li px - 51 -0.698410 4 H s 31 0.688344 2 H s - 112 -0.672772 6 Li dxx 66 -0.643214 5 Li px - 101 -0.646349 6 Li pz 88 0.595744 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.932094D-01 - MO Center= 6.5D-01, -7.2D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.437383 6 Li py 92 -1.103384 6 Li py - 102 -1.085968 6 Li s 100 -1.029788 6 Li py - 104 0.571529 6 Li py 73 0.531619 5 Li s - 131 0.484792 7 Li s 95 -0.479735 6 Li px - 97 -0.478107 6 Li pz 8 -0.417322 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.125599D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.688782 1 Li py 12 -1.223202 1 Li py - 4 -1.166024 1 Li py 16 0.780233 1 Li py - 33 0.550135 2 H s 53 0.519423 4 H s - 75 -0.382317 5 Li py 133 -0.381445 7 Li py - 9 -0.374590 1 Li pz 3 0.372164 1 Li px - - Vector 91 Occ=0.000000D+00 E= 4.151577D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.807852 2 H s 53 5.677283 4 H s - 98 -3.364342 6 Li s 95 2.681142 6 Li px - 97 2.560573 6 Li pz 124 -2.193633 7 Li px - 68 -2.170897 5 Li pz 141 -2.126589 7 Li dxx - 88 -2.114134 5 Li dzz 14 2.056470 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255695D-01 - MO Center= -1.6D-01, -1.3D+00, -2.2D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.507546 4 H s 33 5.127131 2 H s - 97 -3.120181 6 Li pz 95 3.003823 6 Li px - 52 -2.818626 4 H s 32 2.683386 2 H s - 69 2.275652 5 Li s 131 2.254699 7 Li s - 127 -2.213504 7 Li s 73 -2.199913 5 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432498D-01 - MO Center= -5.6D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.680482 2 H s 53 5.402827 4 H s - 26 -5.131056 1 Li dxz 98 -3.875284 6 Li s - 68 -2.930819 5 Li pz 124 -2.926231 7 Li px - 102 2.558020 6 Li s 88 -2.466980 5 Li dzz - 141 -2.457144 7 Li dxx 146 -2.395092 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593873D-01 - MO Center= 8.0D-01, 4.0D+00, 8.2D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.169413 1 Li pz 7 1.163386 1 Li px - 52 -1.140033 4 H s 32 1.094577 2 H s - 131 -0.870784 7 Li s 73 0.828970 5 Li s - 53 -0.762458 4 H s 13 0.699121 1 Li pz - 11 -0.688896 1 Li px 33 0.666920 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.697375D-01 - MO Center= -8.5D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.060894 5 Li s 131 -6.996936 7 Li s - 53 5.206823 4 H s 69 -5.228180 5 Li s - 52 5.153039 4 H s 127 5.138983 7 Li s - 32 -5.087474 2 H s 33 -5.074282 2 H s - 9 4.159862 1 Li pz 7 -4.014824 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.862298D-01 - MO Center= -3.7D-01, -4.9D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.296972 1 Li dxx 29 3.269087 1 Li dzz - 95 2.422158 6 Li px 7 2.266253 1 Li px - 97 2.260014 6 Li pz 9 2.050506 1 Li pz - 6 -2.006996 1 Li s 112 -1.936545 6 Li dxx - 117 -1.867901 6 Li dzz 102 1.743130 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.089462D-01 - MO Center= 5.7D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.320104 6 Li s 53 -4.775477 4 H s - 33 -4.568694 2 H s 94 2.328920 6 Li s - 99 -1.718103 6 Li px 101 -1.689141 6 Li pz - 10 -1.673341 1 Li s 68 1.518127 5 Li pz - 124 1.490325 7 Li px 112 -1.391957 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.899 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.759 0.897 0.990 0.960 0.943 0.891 0.865 0.765 0.735 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.714 0.706 0.642 0.712 0.701 0.970 0.613 0.631 0.623 0.621 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.757 0.583 0.941 0.632 0.858 0.832 0.790 0.900 0.818 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.898 0.886 0.975 0.838 0.988 0.685 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.704 0.946 0.962 0.900 0.937 0.957 0.933 0.730 0.966 0.719 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.953 0.951 0.959 0.973 0.961 0.986 0.994 0.995 0.950 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.836 0.827 0.995 0.992 0.952 0.926 0.946 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.767 0.903 0.926 0.967 0.731 0.900 0.987 0.682 0.796 0.880 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.994 0.909 0.968 0.997 0.996 0.992 0.994 0.984 0.969 0.954 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.991 0.993 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.882 0.888 0.906 0.660 0.877 0.913 0.821 0.892 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.779 0.762 0.854 0.967 0.993 0.772 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.935 0.923 0.980 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.61025814 y = -2.02494376 z = -0.61490581 - - moments of inertia (a.u.) - ------------------ - 626.130894059922 -89.829928485621 217.747747481765 - -89.829928485621 721.157228314834 -88.682871601667 - 217.747747481765 -88.682871601667 617.662293303307 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.215572 4.867890 1.836529 -6.488847 - 1 0 1 0 -2.099897 11.349574 7.292953 -20.742424 - 1 0 0 1 0.229653 4.905976 1.856889 -6.533212 - - 2 2 0 0 3.846130 -94.294788 -68.254693 166.395611 - 2 1 1 0 0.502516 -42.366943 -30.051903 72.921362 - 2 1 0 1 -18.040987 36.356206 34.609180 -89.006373 - 2 0 2 0 -11.207614 -145.661007 -123.174701 257.628094 - 2 0 1 1 0.323219 -42.440683 -30.087294 72.851196 - 2 0 0 2 4.288441 -96.283241 -69.776639 170.348321 - - Line search: - step= 1.00 grad=-1.0D-06 hess= 2.5D-07 energy= -29.709005 mode=accept - new step= 1.00 predicted energy= -29.709005 - - -------- - Step 73 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11720410 -1.87596539 -1.11670728 - 2 h 1.0000 -1.16545445 -1.25719157 1.05439662 - 3 h 1.0000 0.63663513 4.51713803 0.65863593 - 4 h 1.0000 1.04851023 -1.24207350 -1.18784137 - 5 li 3.0000 1.60888427 -1.62785937 -3.11724885 - 6 li 3.0000 0.86016626 -0.69958991 0.83886296 - 7 li 3.0000 -3.08109484 -1.63989081 1.65199990 - 8 h 1.0000 1.23430399 4.53562461 1.24686157 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5507267876 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4888471958 -20.7424239361 -6.5332118631 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709004800141 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.111210 -3.545061 -2.110271 0.000003 0.000019 -0.000023 - 2 h -2.202390 -2.375748 1.992521 -0.000010 -0.000040 0.000001 - 3 h 1.203066 8.536153 1.244641 -0.000020 0.000004 -0.000018 - 4 h 1.981397 -2.347179 -2.244695 -0.000015 0.000019 0.000040 - 5 li 3.040350 -3.076208 -5.890746 -0.000005 -0.000016 -0.000007 - 6 li 1.625479 -1.322033 1.585221 0.000038 -0.000013 -0.000006 - 7 li -5.822425 -3.098944 3.121827 -0.000007 0.000010 0.000001 - 8 h 2.332496 8.571088 2.356227 0.000016 0.000016 0.000013 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.06 | - ---------------------------------------- - | WALL | 0.01 | 4.29 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 73 -29.70900480 -7.5D-07 0.00004 0.00002 0.00380 0.00962 3875.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3797.9 - Time prior to 1st pass: 3797.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090040526 -4.53D+01 2.33D-05 7.71D-07 3801.4 - 9.63D-06 7.31D-07 - d= 0,ls=0.0,diis 2 -29.7090049702 -9.18D-07 7.48D-06 7.09D-08 3805.1 - 3.64D-06 5.32D-08 - - - Total DFT energy = -29.709004970197 - One electron energy = -69.904043834336 - Coulomb energy = 30.476235913019 - Exchange-Corr. energy = -5.829879938561 - Nuclear repulsion energy = 15.548682889682 - - Numeric. integr. density = 14.999998553359 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781897D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587471 7 Li s 119 0.434863 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781370D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434922 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772215D+00 - MO Center= 8.6D-01, -6.9D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434256 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751849D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429682 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417863D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246472 3 H s 148 0.246994 8 H s - 102 0.208465 6 Li s 42 0.193384 3 H s - 149 0.185194 8 H s 40 0.182168 3 H s - 147 0.181936 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918144D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312754 2 H s 52 0.311797 4 H s - 94 0.234706 6 Li s 6 0.189241 1 Li s - 31 0.166931 2 H s 51 0.165353 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651537D-01 - MO Center= -1.2D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.329885 4 H s 32 0.326255 2 H s - 51 -0.186698 4 H s 31 0.185319 2 H s - 73 0.158188 5 Li s 131 -0.156194 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612198D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.281146 6 Li s 10 0.257500 1 Li s - 65 0.230787 5 Li s 123 0.230447 7 Li s - 6 0.227212 1 Li s 127 0.218074 7 Li s - 69 0.215693 5 Li s 98 -0.158190 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471196D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.323453 7 Li s 65 0.312825 5 Li s - 131 -0.299408 7 Li s 73 0.292832 5 Li s - 127 -0.226264 7 Li s 69 0.212165 5 Li s - 124 0.172710 7 Li px 68 -0.167058 5 Li pz - 33 0.157548 2 H s 53 -0.153475 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322197D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.196039 1 Li s 102 -0.549684 6 Li s - 98 -0.525684 6 Li s 73 -0.416846 5 Li s - 131 -0.413409 7 Li s 69 -0.387068 5 Li s - 10 0.383181 1 Li s 127 -0.379071 7 Li s - 6 0.265695 1 Li s 94 -0.243528 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.209120D-01 - MO Center= -3.0D-01, -1.8D+00, -2.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.505485 6 Li s 102 0.267833 6 Li s - 100 -0.260999 6 Li py 53 -0.256041 4 H s - 33 -0.254623 2 H s 73 -0.207603 5 Li s - 131 -0.194906 7 Li s 8 -0.166322 1 Li py - 43 -0.154372 3 H s 14 0.153010 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169934D-01 - MO Center= 3.8D-01, -6.9D-01, 3.4D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.405731 6 Li s 73 -0.565409 5 Li s - 131 -0.514006 7 Li s 98 0.416907 6 Li s - 94 0.310220 6 Li s 10 0.256671 1 Li s - 33 -0.253955 2 H s 53 -0.232662 4 H s - 101 0.206634 6 Li pz 99 0.196431 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139162D-01 - MO Center= 1.5D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.624697 7 Li s 73 1.615001 5 Li s - 17 0.705095 1 Li pz 15 -0.696031 1 Li px - 53 -0.403448 4 H s 33 0.384757 2 H s - 130 -0.336035 7 Li pz 70 0.332443 5 Li px - 99 0.322364 6 Li px 101 -0.320527 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.837010D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.393478 7 Li py 71 0.391407 5 Li py - 131 -0.266496 7 Li s 73 0.258831 5 Li s - 125 -0.194946 7 Li py 67 0.193498 5 Li py - 133 -0.192017 7 Li py 75 0.187859 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.579015D-02 - MO Center= 2.2D-01, -2.9D-01, 2.4D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064516 2 H s 53 1.047435 4 H s - 14 -0.873281 1 Li s 10 0.783313 1 Li s - 43 -0.700284 3 H s 98 -0.675193 6 Li s - 150 0.636246 8 H s 100 0.581414 6 Li py - 99 0.541556 6 Li px 101 0.537338 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.353446D-02 - MO Center= 6.8D-01, -7.8D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.516499 1 Li s 98 1.294698 6 Li s - 100 -0.943057 6 Li py 73 -0.936448 5 Li s - 131 -0.908520 7 Li s 102 -0.825875 6 Li s - 104 -0.668260 6 Li py 16 0.562355 1 Li py - 10 -0.531479 1 Li s 53 -0.489300 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.879645D-02 - MO Center= 7.1D-01, -7.3D-01, 7.2D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.479366 5 Li s 131 -2.314483 7 Li s - 33 -1.730868 2 H s 53 1.734507 4 H s - 15 -1.026844 1 Li px 17 1.003133 1 Li pz - 105 0.757643 6 Li pz 101 0.744141 6 Li pz - 103 -0.733183 6 Li px 99 -0.710866 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.859228D-02 - MO Center= -4.4D-01, -6.1D-01, -4.5D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.059801 1 Li s 102 -2.276395 6 Li s - 73 -1.995939 5 Li s 131 -1.981606 7 Li s - 15 1.093392 1 Li px 17 1.078943 1 Li pz - 10 -1.011122 1 Li s 43 0.697645 3 H s - 150 -0.666857 8 H s 16 0.555696 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.185429D-02 - MO Center= -1.9D-01, -8.4D-01, -1.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.772613 6 Li s 73 -1.886088 5 Li s - 131 -1.870979 7 Li s 98 -1.125386 6 Li s - 76 -0.518665 5 Li pz 132 -0.515824 7 Li px - 103 -0.464799 6 Li px 105 -0.445534 6 Li pz - 53 0.370345 4 H s 33 0.363526 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.095486D-02 - MO Center= -1.1D+00, -8.9D-01, -9.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.843898 6 Li s 131 -1.849292 7 Li s - 73 -1.622351 5 Li s 98 1.309450 6 Li s - 10 -1.116496 1 Li s 150 -0.963583 8 H s - 127 0.925199 7 Li s 69 0.878691 5 Li s - 43 0.857624 3 H s 14 -0.843655 1 Li s - - Vector 21 Occ=0.000000D+00 E=-6.922643D-02 - MO Center= 2.4D-01, -1.4D+00, 2.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.833950 1 Li s 73 -2.313645 5 Li s - 131 -2.315328 7 Li s 98 -1.062545 6 Li s - 15 0.858777 1 Li px 17 0.838034 1 Li pz - 12 0.609638 1 Li py 16 0.580186 1 Li py - 133 -0.570149 7 Li py 75 -0.566363 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670575D-02 - MO Center= -2.2D+00, -2.3D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.569255 5 Li s 131 -6.505757 7 Li s - 17 2.018679 1 Li pz 15 -1.985467 1 Li px - 74 -1.019150 5 Li px 134 1.015187 7 Li pz - 69 -0.968777 5 Li s 127 0.951276 7 Li s - 76 0.497128 5 Li pz 132 -0.475750 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.395751D-02 - MO Center= -1.3D+00, -2.4D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.160242 1 Li py 14 -1.295191 1 Li s - 102 1.114857 6 Li s 98 -1.104772 6 Li s - 75 -0.899415 5 Li py 133 -0.882398 7 Li py - 15 -0.863449 1 Li px 17 -0.827113 1 Li pz - 53 0.768442 4 H s 33 0.757111 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.178849D-02 - MO Center= -6.1D-01, -1.5D+00, -3.8D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.648317 5 Li s 131 -5.500628 7 Li s - 15 -1.637668 1 Li px 17 1.560577 1 Li pz - 105 1.547413 6 Li pz 103 -1.520404 6 Li px - 76 1.220067 5 Li pz 132 -1.151056 7 Li px - 13 -1.070207 1 Li pz 11 1.027468 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.076724D-02 - MO Center= -2.0D+00, -2.1D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.204539 1 Li s 10 2.002561 1 Li s - 17 1.187992 1 Li pz 15 1.106389 1 Li px - 131 -0.951210 7 Li s 69 -0.910093 5 Li s - 127 -0.853582 7 Li s 132 -0.844216 7 Li px - 98 0.818675 6 Li s 102 -0.810191 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536424D-02 - MO Center= -7.2D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.595906 7 Li s 73 1.563056 5 Li s - 133 -1.019623 7 Li py 75 0.997591 5 Li py - 17 0.866631 1 Li pz 15 -0.854761 1 Li px - 134 0.664728 7 Li pz 74 -0.656037 5 Li px - 71 -0.270526 5 Li py 129 0.269672 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.196259D-02 - MO Center= 2.2D-01, -1.1D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.354959 7 Li s 73 13.216730 5 Li s - 105 3.720785 6 Li pz 103 -3.641484 6 Li px - 76 3.597306 5 Li pz 132 -3.579988 7 Li px - 69 2.439838 5 Li s 127 -2.418863 7 Li s - 134 1.801306 7 Li pz 13 1.722682 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.058204D-02 - MO Center= 1.6D+00, 1.6D-01, 1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.376258 6 Li s 73 -2.807856 5 Li s - 131 -2.637227 7 Li s 14 1.836963 1 Li s - 150 1.407561 8 H s 104 1.391340 6 Li py - 105 -1.322127 6 Li pz 103 -1.299205 6 Li px - 100 -1.228758 6 Li py 43 -1.042292 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.797392D-02 - MO Center= -1.6D+00, 6.6D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.497058 1 Li s 102 -30.418646 6 Li s - 15 5.094461 1 Li px 17 4.997822 1 Li pz - 103 4.576695 6 Li px 105 4.435646 6 Li pz - 16 3.989263 1 Li py 73 -2.661810 5 Li s - 43 -2.449823 3 H s 150 2.331496 8 H s - - Vector 30 Occ=0.000000D+00 E=-4.304069D-02 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.868574 1 Li s 131 -12.915668 7 Li s - 73 -12.620364 5 Li s 102 -12.439839 6 Li s - 134 3.829173 7 Li pz 74 3.752863 5 Li px - 10 2.548838 1 Li s 103 2.015383 6 Li px - 105 1.970347 6 Li pz 17 1.505624 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.050283D-02 - MO Center= 7.0D-01, -5.4D-01, 7.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.630174 1 Li s 102 -27.850095 6 Li s - 98 -5.894131 6 Li s 15 5.510092 1 Li px - 17 5.301813 1 Li pz 103 4.406979 6 Li px - 73 -4.361300 5 Li s 105 4.372836 6 Li pz - 131 -4.110867 7 Li s 104 3.596306 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.988883D-02 - MO Center= 2.4D-01, -1.4D+00, 3.3D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.856426 6 Li s 131 -13.785911 7 Li s - 73 -13.102618 5 Li s 14 8.575729 1 Li s - 132 -4.010307 7 Li px 76 -3.913605 5 Li pz - 98 2.085993 6 Li s 103 -1.726290 6 Li px - 105 -1.634670 6 Li pz 104 -1.440464 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.576871D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.571132 1 Li s 102 -6.262395 6 Li s - 16 -3.288797 1 Li py 75 2.466639 5 Li py - 133 2.431085 7 Li py 15 2.388254 1 Li px - 17 1.810069 1 Li pz 73 -1.208965 5 Li s - 98 -1.110119 6 Li s 12 1.072461 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.503965D-02 - MO Center= -3.4D-01, -1.4D+00, -3.5D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 71.316414 5 Li s 131 -70.367814 7 Li s - 17 32.490892 1 Li pz 15 -31.961946 1 Li px - 74 -10.979303 5 Li px 134 10.954407 7 Li pz - 76 7.892566 5 Li pz 132 -7.622026 7 Li px - 105 3.996410 6 Li pz 103 -3.908835 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.434643D-02 - MO Center= -4.1D-01, -1.6D+00, -4.4D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 41.322760 5 Li s 131 -40.955229 7 Li s - 17 18.236460 1 Li pz 15 -18.022300 1 Li px - 134 7.171436 7 Li pz 74 -7.067042 5 Li px - 76 5.817495 5 Li pz 132 -5.647583 7 Li px - 13 2.245317 1 Li pz 33 -2.236784 2 H s - - Vector 36 Occ=0.000000D+00 E=-3.218818D-02 - MO Center= -9.0D-01, -1.8D+00, -8.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.912405 1 Li s 131 -28.949871 7 Li s - 73 -28.700220 5 Li s 102 21.312038 6 Li s - 134 6.510934 7 Li pz 74 6.345775 5 Li px - 76 -6.145732 5 Li pz 132 -6.037155 7 Li px - 103 -3.303094 6 Li px 105 -3.281406 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.958889D-02 - MO Center= -3.2D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.211303 5 Li s 131 -62.368600 7 Li s - 17 34.993987 1 Li pz 15 -34.277273 1 Li px - 74 -13.690339 5 Li px 134 13.652996 7 Li pz - 76 4.375241 5 Li pz 103 4.094472 6 Li px - 132 -4.110116 7 Li px 105 -3.899816 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.825168D-02 - MO Center= 2.3D+00, -8.6D-02, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.393647 6 Li s 14 -16.012685 1 Li s - 98 -6.597670 6 Li s 33 5.433993 2 H s - 53 5.453957 4 H s 131 -5.376964 7 Li s - 105 -4.998766 6 Li pz 103 -4.872851 6 Li px - 104 -3.325018 6 Li py 15 -2.943317 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.669802D-02 - MO Center= -2.1D-01, -1.7D+00, -1.8D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.018094 1 Li s 73 -10.439872 5 Li s - 102 -9.353649 6 Li s 131 -9.387541 7 Li s - 10 -7.223239 1 Li s 15 3.507413 1 Li px - 17 2.878209 1 Li pz 98 2.375939 6 Li s - 74 2.338279 5 Li px 76 -2.343230 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.622750D-02 - MO Center= -6.6D-01, -1.6D+00, -7.8D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.244438 5 Li s 127 -7.141404 7 Li s - 13 4.766796 1 Li pz 11 -4.729736 1 Li px - 70 -3.077509 5 Li px 130 3.078644 7 Li pz - 17 2.697392 1 Li pz 15 -2.624495 1 Li px - 72 2.628393 5 Li pz 128 -2.557269 7 Li px - - Vector 41 Occ=0.000000D+00 E=-8.057459D-03 - MO Center= -4.4D-02, -6.0D-01, -6.1D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.554568 1 Li s 73 -10.524091 5 Li s - 131 -9.803763 7 Li s 102 9.343384 6 Li s - 98 4.473986 6 Li s 10 -3.329076 1 Li s - 76 -2.505126 5 Li pz 132 -2.415384 7 Li px - 53 -2.395214 4 H s 33 -2.368577 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.735007D-03 - MO Center= -1.1D-01, -1.1D+00, -8.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.291182 6 Li s 14 -1.221623 1 Li s - 100 -0.937603 6 Li py 131 -0.920570 7 Li s - 73 -0.910918 5 Li s 96 0.774463 6 Li py - 12 -0.730287 1 Li py 103 -0.680582 6 Li px - 104 0.669877 6 Li py 105 -0.665827 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.927150D-03 - MO Center= -7.0D-01, -1.5D+00, -6.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.737864 6 Li s 14 -9.040774 1 Li s - 98 -7.668439 6 Li s 33 3.078038 2 H s - 53 3.058884 4 H s 73 -2.606898 5 Li s - 131 -2.383731 7 Li s 103 -2.356271 6 Li px - 105 -2.325504 6 Li pz 72 1.668297 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.365299D-02 - MO Center= 2.0D-01, 8.8D-01, 2.1D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -31.505562 6 Li s 14 30.568134 1 Li s - 103 5.418097 6 Li px 105 5.308278 6 Li pz - 17 4.691368 1 Li pz 15 4.437314 1 Li px - 16 2.488360 1 Li py 69 2.480732 5 Li s - 127 2.465592 7 Li s 43 1.786005 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.506961D-02 - MO Center= -8.6D-01, -1.9D+00, -8.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.388725 7 Li s 73 -19.624404 5 Li s - 17 -14.811947 1 Li pz 15 14.113990 1 Li px - 134 -5.050408 7 Li pz 74 4.688716 5 Li px - 105 3.407665 6 Li pz 103 -3.216815 6 Li px - 13 2.871736 1 Li pz 11 -2.418136 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.577368D-02 - MO Center= 4.2D-02, -2.5D-01, -1.6D-02, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.291217 1 Li s 73 -16.722759 5 Li s - 131 -12.600729 7 Li s 102 6.029232 6 Li s - 10 -5.884323 1 Li s 98 5.195243 6 Li s - 15 3.634802 1 Li px 76 -3.315650 5 Li pz - 132 -3.233125 7 Li px 101 -2.454973 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.621503D-02 - MO Center= -8.6D-01, -1.5D+00, -7.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.203098 5 Li s 129 -1.410750 7 Li py - 71 1.358151 5 Li py 15 -1.135952 1 Li px - 14 -1.020809 1 Li s 133 0.998556 7 Li py - 17 0.973920 1 Li pz 131 -0.965742 7 Li s - 125 0.915605 7 Li py 75 -0.888991 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.580343D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.108020 6 Li s 14 -15.718736 1 Li s - 131 -8.569028 7 Li s 73 -8.404964 5 Li s - 98 -7.372087 6 Li s 10 6.751275 1 Li s - 103 -4.602015 6 Li px 105 -4.520161 6 Li pz - 15 -3.400194 1 Li px 17 -3.266059 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.771920D-02 - MO Center= 1.0D-02, -1.3D+00, -6.3D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.674851 6 Li s 73 -5.542367 5 Li s - 131 -5.151136 7 Li s 14 -2.498368 1 Li s - 104 -1.880121 6 Li py 103 -1.819623 6 Li px - 105 -1.705126 6 Li pz 76 -1.487721 5 Li pz - 132 -1.478235 7 Li px 71 -1.423991 5 Li py - - Vector 50 Occ=0.000000D+00 E= 2.802644D-02 - MO Center= -6.1D-01, -1.6D+00, -5.8D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.975480 7 Li s 73 12.470256 5 Li s - 15 -6.972939 1 Li px 17 6.979170 1 Li pz - 134 3.430626 7 Li pz 74 -3.350985 5 Li px - 11 2.309678 1 Li px 13 -2.309492 1 Li pz - 127 2.195174 7 Li s 69 -2.121186 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.830652D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.139354 5 Li s 131 -37.597540 7 Li s - 17 15.800031 1 Li pz 15 -15.587480 1 Li px - 69 -9.796942 5 Li s 127 9.715771 7 Li s - 74 -6.081903 5 Li px 134 6.101050 7 Li pz - 13 -5.135184 1 Li pz 76 5.135563 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.324555D-02 - MO Center= -1.6D+00, -2.3D+00, -1.6D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.275760 1 Li s 73 -16.932812 5 Li s - 131 -16.737583 7 Li s 10 -5.782982 1 Li s - 98 -4.071847 6 Li s 74 3.883214 5 Li px - 134 3.897636 7 Li pz 127 3.828280 7 Li s - 69 3.805385 5 Li s 76 -2.868896 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.405462D-02 - MO Center= -1.0D+00, -1.7D+00, -1.0D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.468520 1 Li py 16 -2.129940 1 Li py - 14 -1.955913 1 Li s 131 1.769365 7 Li s - 73 1.688704 5 Li s 102 -1.521567 6 Li s - 8 -1.353326 1 Li py 75 0.942069 5 Li py - 133 0.935319 7 Li py 100 -0.890894 6 Li py - - Vector 54 Occ=0.000000D+00 E= 5.521362D-02 - MO Center= -3.0D-01, -1.6D+00, -2.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.542158 5 Li s 131 -17.304903 7 Li s - 33 9.714906 2 H s 53 -9.461201 4 H s - 17 9.279663 1 Li pz 15 -9.133991 1 Li px - 74 -2.723378 5 Li px 134 2.700562 7 Li pz - 127 -2.019022 7 Li s 13 -1.969276 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.842521D-02 - MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.486691 7 Li s 73 -2.072234 5 Li s - 53 1.486875 4 H s 17 -1.251517 1 Li pz - 15 1.238642 1 Li px 142 -0.645501 7 Li dxy - 87 0.636168 5 Li dyz 116 -0.580401 6 Li dyz - 113 0.559693 6 Li dxy 33 -0.542441 2 H s - - Vector 56 Occ=0.000000D+00 E= 6.436916D-02 - MO Center= 1.4D-01, -8.6D-01, 2.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.863185 2 H s 53 9.889466 4 H s - 98 -9.727701 6 Li s 10 7.164223 1 Li s - 14 -7.120781 1 Li s 127 -5.106172 7 Li s - 131 5.081096 7 Li s 69 -4.734969 5 Li s - 73 4.703582 5 Li s 99 2.641086 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.422022D-02 - MO Center= -3.5D-01, 6.6D-01, -4.6D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.680999 1 Li s 53 -4.597501 4 H s - 33 -3.953650 2 H s 14 -2.878121 1 Li s - 13 2.748005 1 Li pz 131 2.739396 7 Li s - 69 2.445218 5 Li s 150 2.381560 8 H s - 43 -2.342990 3 H s 42 1.605456 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.491490D-02 - MO Center= -6.6D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.039183 5 Li s 69 6.908013 5 Li s - 127 -6.855355 7 Li s 131 6.121944 7 Li s - 11 -5.178475 1 Li px 13 4.543956 1 Li pz - 15 2.848925 1 Li px 70 -2.727734 5 Li px - 17 -2.620803 1 Li pz 130 2.549890 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.889225D-02 - MO Center= 2.4D-01, 8.9D-01, 2.3D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.176196 6 Li s 33 7.623986 2 H s - 53 7.431678 4 H s 73 -3.449329 5 Li s - 131 -3.308081 7 Li s 10 -3.242801 1 Li s - 98 -2.926382 6 Li s 43 -2.790009 3 H s - 127 -2.592895 7 Li s 14 -2.471902 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.015018D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.120036 2 H s 53 -11.041609 4 H s - 69 9.369567 5 Li s 127 -9.281360 7 Li s - 13 4.560622 1 Li pz 11 -4.527420 1 Li px - 97 -2.482118 6 Li pz 95 2.468411 6 Li px - 130 2.228308 7 Li pz 70 -2.214216 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.904097D-02 - MO Center= -7.5D-01, -1.5D+00, -4.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.716721 6 Li s 145 -0.668371 7 Li dyz - 84 0.635000 5 Li dxy 25 -0.523583 1 Li dxy - 28 0.417190 1 Li dyz 113 0.404017 6 Li dxy - 150 -0.386268 8 H s 73 -0.331723 5 Li s - 144 -0.316557 7 Li dyy 143 0.313616 7 Li dxz - - Vector 62 Occ=0.000000D+00 E= 9.975352D-02 - MO Center= 1.0D-01, -4.9D-01, -1.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.839905 6 Li s 150 -1.850411 8 H s - 131 -1.572106 7 Li s 73 -1.526705 5 Li s - 43 1.394172 3 H s 149 1.038909 8 H s - 10 -0.981449 1 Li s 42 -0.798941 3 H s - 98 0.790041 6 Li s 12 -0.671555 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.249921D-01 - MO Center= -4.7D-02, -1.3D+00, -9.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.878660 4 H s 33 5.740273 2 H s - 10 -2.594068 1 Li s 94 -2.430776 6 Li s - 102 -2.303717 6 Li s 98 -1.977246 6 Li s - 97 1.632820 6 Li pz 95 1.608781 6 Li px - 68 -1.595197 5 Li pz 124 -1.544735 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289633D-01 - MO Center= -3.7D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.531317 2 H s 53 -6.445480 4 H s - 97 -1.454483 6 Li pz 95 1.440223 6 Li px - 13 -1.391258 1 Li pz 11 1.329773 1 Li px - 123 -1.268104 7 Li s 65 1.250462 5 Li s - 124 -1.198992 7 Li px 68 1.192087 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421901D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.753864 1 Li s 53 2.994655 4 H s - 33 2.859090 2 H s 10 -2.025183 1 Li s - 102 -1.721342 6 Li s 131 -0.956484 7 Li s - 98 -0.935788 6 Li s 73 -0.878226 5 Li s - 11 -0.709270 1 Li px 84 -0.711564 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.525432D-01 - MO Center= -6.6D-01, -1.6D+00, -6.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.388461 6 Li s 73 -1.196171 5 Li s - 131 -1.167065 7 Li s 14 -0.888398 1 Li s - 84 -0.840010 5 Li dxy 145 -0.833033 7 Li dyz - 103 -0.525345 6 Li px 105 -0.517461 6 Li pz - 86 -0.397754 5 Li dyy 144 -0.395088 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.772674D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.681813 6 Li s 87 -0.924256 5 Li dyz - 142 -0.913390 7 Li dxy 73 -0.898567 5 Li s - 131 -0.881024 7 Li s 14 -0.781131 1 Li s - 145 0.723634 7 Li dyz 84 0.711164 5 Li dxy - 113 -0.433418 6 Li dxy 71 -0.421712 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870414D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.034817 6 Li dyz 113 1.005454 6 Li dxy - 87 -0.656511 5 Li dyz 142 0.649519 7 Li dxy - 85 0.320229 5 Li dxz 86 -0.316977 5 Li dyy - 143 -0.313059 7 Li dxz 144 0.310006 7 Li dyy - 112 -0.306515 6 Li dxx 117 0.301686 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.001836D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.232777 7 Li s 69 2.193742 5 Li s - 33 -1.696314 2 H s 53 -1.704585 4 H s - 94 1.493642 6 Li s 14 -1.207196 1 Li s - 143 -1.076936 7 Li dxz 85 -1.051566 5 Li dxz - 10 -0.955993 1 Li s 95 -0.916856 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.136628D-01 - MO Center= -2.6D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.521147 2 H s 53 12.362225 4 H s - 98 -11.001299 6 Li s 14 -4.863285 1 Li s - 94 -3.882382 6 Li s 6 -2.998543 1 Li s - 102 2.954719 6 Li s 123 -2.583762 7 Li s - 65 -2.547045 5 Li s 69 -2.479359 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.235945D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.289689 1 Li s 98 -4.394390 6 Li s - 131 -2.640604 7 Li s 73 -2.305593 5 Li s - 32 1.516041 2 H s 33 1.499011 2 H s - 69 1.376633 5 Li s 52 1.366588 4 H s - 53 1.362758 4 H s 127 1.263198 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309539D-01 - MO Center= -6.0D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.455293 5 Li s 131 -9.149522 7 Li s - 17 5.660116 1 Li pz 15 -5.626241 1 Li px - 74 -1.843554 5 Li px 134 1.812315 7 Li pz - 127 -1.448664 7 Li s 69 1.413703 5 Li s - 52 -1.301355 4 H s 32 1.184262 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413311D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.216778 4 H s 33 5.153939 2 H s - 69 2.402342 5 Li s 127 -2.387669 7 Li s - 32 1.517168 2 H s 52 -1.463953 4 H s - 97 -1.183285 6 Li pz 95 1.138513 6 Li px - 72 1.107316 5 Li pz 128 -1.106533 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.658254D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.235087 6 Li s 14 -1.246524 1 Li s - 116 -1.074493 6 Li dyz 113 -1.067081 6 Li dxy - 25 -1.002466 1 Li dxy 28 -0.949861 1 Li dyz - 27 -0.833042 1 Li dyy 26 0.823305 1 Li dxz - 115 -0.740098 6 Li dyy 33 -0.641944 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.761846D-01 - MO Center= -9.2D-01, -1.8D+00, -9.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.645990 2 H s 53 -1.638820 4 H s - 28 1.261168 1 Li dyz 25 -1.245740 1 Li dxy - 32 1.056652 2 H s 52 -1.018187 4 H s - 145 1.010816 7 Li dyz 84 -0.999524 5 Li dxy - 87 0.840809 5 Li dyz 142 -0.821784 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787269D-01 - MO Center= -6.7D-01, -1.5D+00, -6.5D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.343340 4 H s 33 8.179368 2 H s - 52 -5.204241 4 H s 32 5.090083 2 H s - 97 -3.052819 6 Li pz 95 2.795404 6 Li px - 131 -2.520190 7 Li s 68 2.438857 5 Li pz - 73 2.349819 5 Li s 124 -2.360074 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.882941D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.980863 2 H s 53 5.905323 4 H s - 32 4.952013 2 H s 52 4.856289 4 H s - 10 -4.680625 1 Li s 94 -4.452242 6 Li s - 123 -3.016412 7 Li s 65 -2.932542 5 Li s - 124 -2.810444 7 Li px 68 -2.756317 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.989169D-01 - MO Center= -8.4D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.224807 1 Li s 102 -12.037887 6 Li s - 10 -4.869224 1 Li s 6 -4.593469 1 Li s - 94 4.517074 6 Li s 7 -3.950815 1 Li px - 95 -3.853617 6 Li px 9 -3.741430 1 Li pz - 97 -3.737919 6 Li pz 73 -3.155486 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157459D-01 - MO Center= -5.4D-01, -1.5D+00, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.236743 4 H s 33 10.178557 2 H s - 69 6.640376 5 Li s 127 -6.636672 7 Li s - 52 -5.303876 4 H s 32 5.238290 2 H s - 123 -4.210487 7 Li s 65 4.188380 5 Li s - 68 3.721241 5 Li pz 97 -3.710307 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.427575D-01 - MO Center= -2.8D-01, -2.8D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.501823 1 Li s 73 -5.275226 5 Li s - 131 -5.161288 7 Li s 65 3.498733 5 Li s - 123 3.397351 7 Li s 53 -3.077568 4 H s - 69 2.979159 5 Li s 33 -2.952766 2 H s - 127 2.874989 7 Li s 10 -2.762711 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.575965D-01 - MO Center= -1.4D-01, 3.4D-01, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.266256 6 Li s 73 -4.841972 5 Li s - 131 -4.609718 7 Li s 33 -2.434412 2 H s - 53 -2.341918 4 H s 10 -2.133358 1 Li s - 6 -1.785816 1 Li s 94 -1.770695 6 Li s - 14 1.728433 1 Li s 127 1.706489 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648031D-01 - MO Center= -1.5D-01, 9.1D-01, -1.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.787116 6 Li s 131 -4.543250 7 Li s - 73 -4.392980 5 Li s 33 3.981637 2 H s - 53 3.988201 4 H s 14 -3.390831 1 Li s - 98 -2.459415 6 Li s 103 -2.086526 6 Li px - 105 -2.044551 6 Li pz 149 1.200915 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.745935D-01 - MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.260699 1 Li s 131 -3.349982 7 Li s - 73 -3.291417 5 Li s 94 -2.890264 6 Li s - 98 -1.839918 6 Li s 10 1.520089 1 Li s - 102 1.445875 6 Li s 115 1.331668 6 Li dyy - 66 -1.210013 5 Li px 126 -1.207126 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818773D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.360992 5 Li s 131 -12.332043 7 Li s - 33 5.614474 2 H s 53 -5.618147 4 H s - 17 5.336318 1 Li pz 15 -5.270757 1 Li px - 123 2.417025 7 Li s 65 -2.366026 5 Li s - 32 2.218422 2 H s 52 -2.185554 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880489D-01 - MO Center= 2.1D-01, -1.0D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.161282 6 Li s 96 -1.049600 6 Li py - 92 0.899519 6 Li py 100 0.652189 6 Li py - 67 -0.572471 5 Li py 125 -0.566990 7 Li py - 73 -0.524873 5 Li s 63 0.515379 5 Li py - 121 0.515084 7 Li py 97 0.406800 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.900978D-01 - MO Center= -6.5D-01, -1.4D+00, -3.4D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.930495 6 Li s 14 -2.543625 1 Li s - 53 -1.315187 4 H s 94 -1.294400 6 Li s - 126 1.096551 7 Li pz 66 1.042067 5 Li px - 33 -1.007355 2 H s 17 -0.804965 1 Li pz - 15 -0.719546 1 Li px 115 0.696344 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935327D-01 - MO Center= 2.0D-01, -1.1D+00, -6.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.472009 2 H s 53 -2.273233 4 H s - 73 1.181336 5 Li s 131 -1.096529 7 Li s - 13 -0.948363 1 Li pz 11 0.849391 1 Li px - 51 -0.729200 4 H s 31 0.709655 2 H s - 88 0.710943 5 Li dzz 101 -0.704703 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096937D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.171796 7 Li py 121 -0.976423 7 Li py - 129 -0.832351 7 Li py 53 0.746356 4 H s - 97 0.674097 6 Li pz 92 0.650633 6 Li py - 96 -0.628919 6 Li py 100 0.621753 6 Li py - 95 0.583052 6 Li px 33 0.540447 2 H s - - Vector 89 Occ=0.000000D+00 E= 4.099486D-01 - MO Center= 1.1D+00, -1.5D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.269004 5 Li py 63 -1.030491 5 Li py - 71 -0.846540 5 Li py 33 0.632313 2 H s - 28 0.562283 1 Li dyz 95 0.537713 6 Li px - 68 -0.512056 5 Li pz 125 -0.501049 7 Li py - 92 0.445446 6 Li py 100 0.425149 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.137354D-01 - MO Center= 1.3D-01, -1.2D+00, 9.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.400146 2 H s 53 4.261795 4 H s - 26 3.120183 1 Li dxz 95 2.919781 6 Li px - 97 2.786256 6 Li pz 112 -2.542748 6 Li dxx - 9 2.522493 1 Li pz 7 2.506626 1 Li px - 117 -2.479696 6 Li dzz 102 -2.357595 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322522D-01 - MO Center= -1.9D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.868254 4 H s 33 5.481327 2 H s - 97 -3.212562 6 Li pz 95 2.994504 6 Li px - 52 -2.849634 4 H s 32 2.732026 2 H s - 69 2.574126 5 Li s 131 2.539628 7 Li s - 73 -2.526125 5 Li s 127 -2.489934 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471062D-01 - MO Center= -4.9D-01, -7.9D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.882648 2 H s 53 6.561848 4 H s - 98 -4.206187 6 Li s 26 -4.002155 1 Li dxz - 68 -3.240322 5 Li pz 124 -3.242685 7 Li px - 88 -2.978849 5 Li dzz 141 -2.960404 7 Li dxx - 83 -2.630884 5 Li dxx 146 -2.641580 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530665D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.704770 1 Li py 4 -1.203182 1 Li py - 33 -1.197719 2 H s 53 -1.180075 4 H s - 12 -1.150713 1 Li py 98 0.799207 6 Li s - 16 0.734962 1 Li py 68 0.630660 5 Li pz - 124 0.624870 7 Li px 88 0.525018 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596676D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.413375 7 Li s 73 1.385798 5 Li s - 7 0.875110 1 Li px 9 -0.876130 1 Li pz - 52 -0.731655 4 H s 32 0.675966 2 H s - 13 0.402464 1 Li pz 49 0.401747 3 H pz - 156 0.399484 8 H pz 11 -0.394856 1 Li px - - Vector 95 Occ=0.000000D+00 E= 4.732993D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.082428 5 Li s 131 -7.002310 7 Li s - 52 5.312707 4 H s 32 -5.275542 2 H s - 69 -5.084199 5 Li s 53 5.046289 4 H s - 127 4.985207 7 Li s 33 -4.898251 2 H s - 9 4.199652 1 Li pz 7 -3.978411 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.903878D-01 - MO Center= -2.4D-01, -7.5D-02, -2.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.262220 1 Li dxx 29 3.212507 1 Li dzz - 95 2.498533 6 Li px 7 2.457366 1 Li px - 97 2.290958 6 Li pz 9 2.170247 1 Li pz - 102 2.176530 6 Li s 6 -1.953794 1 Li s - 33 1.927148 2 H s 98 -1.894741 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.113871D-01 - MO Center= 4.7D-01, 2.0D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.482464 6 Li s 53 -5.288945 4 H s - 33 -5.046722 2 H s 94 2.476500 6 Li s - 99 -1.753547 6 Li px 68 1.725699 5 Li pz - 101 -1.724931 6 Li pz 124 1.686044 7 Li px - 88 1.616304 5 Li dzz 141 1.610030 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781606D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436829 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781077D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436803 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771926D+00 - MO Center= 8.6D-01, -6.9D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587387 6 Li s 90 0.434265 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751565D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432849 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.417840D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246546 3 H s 148 0.247078 8 H s - 102 0.202751 6 Li s 42 0.193252 3 H s - 149 0.184690 8 H s 40 0.182123 3 H s - 147 0.181891 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.898977D-01 - MO Center= -1.0D-01, -1.3D+00, -8.9D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.349827 2 H s 52 0.346545 4 H s - 31 0.166358 2 H s 51 0.164716 4 H s - 6 0.162608 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628686D-01 - MO Center= -7.9D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.372950 4 H s 32 0.369380 2 H s - 51 -0.186431 4 H s 31 0.184980 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580131D-01 - MO Center= -1.4D+00, -1.8D+00, -5.5D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.488268 7 Li s 123 0.446043 7 Li s - 69 0.430369 5 Li s 65 0.387429 5 Li s - 102 -0.324306 6 Li s 131 0.238663 7 Li s - 33 -0.228008 2 H s 53 -0.194013 4 H s - 124 -0.192243 7 Li px 73 0.167274 5 Li s - - Vector 9 Occ=0.000000D+00 E=-1.549887D-01 - MO Center= -4.9D-01, -1.7D+00, -1.3D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.547571 5 Li s 131 -0.515621 7 Li s - 65 0.443493 5 Li s 69 0.432454 5 Li s - 123 -0.386992 7 Li s 127 -0.370257 7 Li s - 53 -0.243294 4 H s 17 0.241557 1 Li pz - 15 -0.232774 1 Li px 68 -0.219063 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444233D-01 - MO Center= 1.5D+00, -4.7D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648368 6 Li s 14 -0.555967 1 Li s - 102 0.347929 6 Li s 94 0.322699 6 Li s - 6 -0.197387 1 Li s 10 -0.191275 1 Li s - 101 0.168357 6 Li pz 99 0.167120 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249809D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.522070 6 Li s 14 -0.407587 1 Li s - 100 0.328252 6 Li py 98 -0.321059 6 Li s - 53 0.212740 4 H s 33 0.208256 2 H s - 129 0.196339 7 Li py 71 0.191034 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.225661D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998360 1 Li s 10 0.948314 1 Li s - 73 -0.422435 5 Li s 131 -0.409456 7 Li s - 33 -0.231833 2 H s 53 -0.228398 4 H s - 6 0.184602 1 Li s 130 -0.179591 7 Li pz - 70 -0.177751 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081393D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.597516 2 H s 53 -0.586462 4 H s - 101 -0.461357 6 Li pz 99 0.454637 6 Li px - 73 -0.337865 5 Li s 131 0.332800 7 Li s - 70 0.308836 5 Li px 130 -0.308513 7 Li pz - 105 -0.199776 6 Li pz 103 0.195303 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036276D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.461764 7 Li py 71 0.457505 5 Li py - 131 -0.251977 7 Li s 73 0.240026 5 Li s - 125 -0.180406 7 Li py 67 0.178808 5 Li py - 70 -0.157611 5 Li px 130 0.155680 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.957539D-02 - MO Center= 1.4D-01, -6.3D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.381869 6 Li s 33 -1.485042 2 H s - 53 -1.487817 4 H s 14 -0.891649 1 Li s - 98 0.874178 6 Li s 100 -0.655548 6 Li py - 43 0.618722 3 H s 150 -0.572227 8 H s - 127 0.544192 7 Li s 69 0.533347 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.532371D-02 - MO Center= 4.8D-01, -8.9D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.495001 1 Li s 102 -1.084322 6 Li s - 98 1.021126 6 Li s 100 -0.969497 6 Li py - 12 0.382282 1 Li py 73 -0.360191 5 Li s - 104 -0.348265 6 Li py 131 -0.349133 7 Li s - 10 -0.342212 1 Li s 150 -0.295132 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.686858D-02 - MO Center= 4.1D-01, -8.8D-01, 3.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.565296 5 Li s 131 -2.200881 7 Li s - 33 1.484023 2 H s 53 -1.401568 4 H s - 15 -1.202429 1 Li px 17 1.119993 1 Li pz - 99 0.860248 6 Li px 101 -0.803925 6 Li pz - 74 -0.669133 5 Li px 134 0.631750 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.675691D-02 - MO Center= 1.1D-01, 1.3D-01, 1.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.721776 1 Li s 131 -2.819406 7 Li s - 73 -2.550472 5 Li s 43 1.047750 3 H s - 150 -1.031979 8 H s 17 0.785362 1 Li pz - 98 0.781904 6 Li s 53 -0.701361 4 H s - 15 0.649482 1 Li px 132 -0.621528 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.103304D-02 - MO Center= 3.8D-02, 3.9D-01, 2.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.979223 6 Li s 73 -1.523232 5 Li s - 131 -1.521870 7 Li s 14 0.737965 1 Li s - 98 -0.665262 6 Li s 12 -0.660730 1 Li py - 150 0.594830 8 H s 16 -0.501897 1 Li py - 76 -0.474250 5 Li pz 132 -0.474709 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.704403D-02 - MO Center= 9.9D-01, -3.2D-01, 9.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.083985 6 Li s 131 -0.991205 7 Li s - 73 -0.966319 5 Li s 12 0.922901 1 Li py - 98 -0.860924 6 Li s 150 0.775777 8 H s - 14 0.733354 1 Li s 43 -0.583099 3 H s - 16 0.522832 1 Li py 71 -0.458659 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.093589D-02 - MO Center= 7.9D-02, -1.4D+00, 8.8D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.237254 1 Li s 102 -3.568997 6 Li s - 33 -1.670461 2 H s 53 -1.673357 4 H s - 98 1.509391 6 Li s 43 -1.275915 3 H s - 150 1.046742 8 H s 103 0.783734 6 Li px - 105 0.777498 6 Li pz 15 0.733423 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596893D-02 - MO Center= 2.7D-01, -8.7D-01, 4.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.722520 7 Li s 73 7.636471 5 Li s - 103 -1.761881 6 Li px 105 1.767056 6 Li pz - 76 1.585882 5 Li pz 132 -1.587366 7 Li px - 69 1.526991 5 Li s 127 -1.505935 7 Li s - 17 1.428510 1 Li pz 15 -1.398747 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.429881D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.218910 5 Li s 131 1.629782 7 Li s - 14 -1.550577 1 Li s 102 -1.292513 6 Li s - 15 -0.540434 1 Li px 127 -0.468712 7 Li s - 17 -0.380598 1 Li pz 33 0.349241 2 H s - 69 -0.346974 5 Li s 65 -0.344981 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963700D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.448019 7 Li s 73 9.382691 5 Li s - 15 -2.835861 1 Li px 17 2.831853 1 Li pz - 76 2.209574 5 Li pz 132 -2.192705 7 Li px - 127 -1.796821 7 Li s 69 1.761928 5 Li s - 134 1.624891 7 Li pz 74 -1.542202 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.910409D-02 - MO Center= -7.1D-01, -7.8D-01, -7.7D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.488519 1 Li s 102 -5.874892 6 Li s - 150 1.728863 8 H s 43 -1.632768 3 H s - 17 1.104265 1 Li pz 10 -1.046512 1 Li s - 15 0.968635 1 Li px 104 0.938585 6 Li py - 105 0.811227 6 Li pz 103 0.770443 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.647810D-02 - MO Center= -1.6D-01, -7.4D-01, -2.0D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.927843 1 Li s 102 -9.535539 6 Li s - 131 -7.417966 7 Li s 73 -4.508286 5 Li s - 10 3.718687 1 Li s 17 2.671537 1 Li pz - 150 1.994221 8 H s 43 -1.859516 3 H s - 134 1.765306 7 Li pz 15 1.696941 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.604537D-02 - MO Center= 6.3D-01, -1.2D+00, 3.1D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.525030 5 Li s 131 -18.307465 7 Li s - 15 -6.587891 1 Li px 17 6.325417 1 Li pz - 74 -3.191927 5 Li px 134 2.933437 7 Li pz - 76 2.739671 5 Li pz 103 -2.576739 6 Li px - 132 -2.471408 7 Li px 105 2.449790 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.310324D-02 - MO Center= -8.5D-01, -1.3D+00, -7.7D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.209081 5 Li s 131 -7.157125 7 Li s - 15 -2.931654 1 Li px 17 2.893596 1 Li pz - 74 -1.674564 5 Li px 134 1.674093 7 Li pz - 133 -0.927270 7 Li py 75 0.889303 5 Li py - 76 0.642469 5 Li pz 132 -0.611003 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.139567D-02 - MO Center= -5.6D-01, 2.6D-01, -6.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.734453 1 Li s 102 -26.193962 6 Li s - 103 4.721275 6 Li px 105 4.632254 6 Li pz - 10 3.787817 1 Li s 15 3.413345 1 Li px - 17 3.325765 1 Li pz 16 3.127977 1 Li py - 98 -2.499939 6 Li s 11 1.484297 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.696344D-02 - MO Center= 4.1D-01, -4.0D-01, 4.0D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.571263 1 Li s 73 -10.869072 5 Li s - 131 -10.916217 7 Li s 102 -7.669590 6 Li s - 10 3.950409 1 Li s 15 2.278727 1 Li px - 17 2.280823 1 Li pz 76 -2.139686 5 Li pz - 132 -2.123293 7 Li px 103 2.004135 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.474086D-02 - MO Center= -5.8D-01, -2.7D+00, -5.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.675170 1 Li s 102 -27.409252 6 Li s - 98 -6.017393 6 Li s 15 4.408987 1 Li px - 17 4.206717 1 Li pz 103 3.663261 6 Li px - 105 3.605822 6 Li pz 104 3.519265 6 Li py - 16 2.580680 1 Li py 10 2.351355 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.239026D-02 - MO Center= -9.5D-01, -1.8D+00, -9.1D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.437594 6 Li s 73 -12.712293 5 Li s - 131 -12.535300 7 Li s 14 5.243146 1 Li s - 76 -4.468506 5 Li pz 132 -4.444174 7 Li px - 103 -2.821205 6 Li px 105 -2.759741 6 Li pz - 104 -1.993029 6 Li py 98 -1.259494 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.822386D-02 - MO Center= -6.9D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.931530 1 Li s 102 -7.876203 6 Li s - 16 -3.510419 1 Li py 17 2.631475 1 Li pz - 75 2.500788 5 Li py 133 2.502504 7 Li py - 15 2.455395 1 Li px 131 -1.706909 7 Li s - 103 1.485102 6 Li px 105 1.429948 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.753743D-02 - MO Center= 7.8D-01, -8.7D-01, 7.9D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.985268 7 Li s 73 7.824718 5 Li s - 17 6.726812 1 Li pz 15 -6.632573 1 Li px - 105 -4.745641 6 Li pz 103 4.672298 6 Li px - 134 4.184965 7 Li pz 74 -4.125254 5 Li px - 33 -1.611023 2 H s 53 1.558548 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.600471D-02 - MO Center= 1.4D+00, -5.5D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.551674 6 Li s 14 12.801121 1 Li s - 98 7.454775 6 Li s 33 -4.357588 2 H s - 53 -4.100335 4 H s 73 3.943599 5 Li s - 131 -3.854274 7 Li s 10 -3.695205 1 Li s - 105 3.593218 6 Li pz 103 3.074458 6 Li px - - Vector 36 Occ=0.000000D+00 E=-2.558285D-02 - MO Center= -1.5D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.820745 5 Li s 131 -51.869281 7 Li s - 17 20.857186 1 Li pz 15 -20.746992 1 Li px - 134 8.233698 7 Li pz 74 -8.078774 5 Li px - 76 7.930452 5 Li pz 132 -7.769414 7 Li px - 103 -3.634609 6 Li px 105 3.170180 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.375514D-02 - MO Center= -7.2D-02, -1.6D+00, -6.5D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.792659 1 Li s 73 -19.861604 5 Li s - 131 -19.081276 7 Li s 74 4.890733 5 Li px - 134 4.838564 7 Li pz 10 -4.133353 1 Li s - 102 -3.725816 6 Li s 76 -3.654189 5 Li pz - 132 -3.447768 7 Li px 15 2.416436 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.209333D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.274651 6 Li s 73 -18.054955 5 Li s - 131 -17.567989 7 Li s 14 10.431984 1 Li s - 74 4.527599 5 Li px 134 4.487961 7 Li pz - 103 -4.154747 6 Li px 105 -4.108477 6 Li pz - 17 -3.511774 1 Li pz 10 3.477969 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.823536D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.600167 5 Li s 131 -77.636267 7 Li s - 17 40.849309 1 Li pz 15 -40.229680 1 Li px - 74 -15.097209 5 Li px 134 15.059829 7 Li pz - 76 6.476868 5 Li pz 132 -6.157660 7 Li px - 75 -2.736130 5 Li py 133 2.661558 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.091476D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.491617 7 Li s 73 25.303469 5 Li s - 17 14.016634 1 Li pz 15 -13.737598 1 Li px - 69 6.024775 5 Li s 127 -5.919981 7 Li s - 13 4.709504 1 Li pz 11 -4.674665 1 Li px - 134 3.866550 7 Li pz 74 -3.777610 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.371327D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.337192 1 Li s 73 -14.924486 5 Li s - 131 -13.761927 7 Li s 98 5.971071 6 Li s - 10 -4.517558 1 Li s 102 -3.379069 6 Li s - 15 3.181826 1 Li px 74 3.008133 5 Li px - 76 -2.985966 5 Li pz 134 2.857583 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.739676D-04 - MO Center= -9.5D-02, -2.2D+00, -6.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.051282 1 Li s 73 -3.431146 5 Li s - 131 -3.144190 7 Li s 16 1.476097 1 Li py - 98 1.020297 6 Li s 12 -0.813592 1 Li py - 104 0.805163 6 Li py 74 0.750508 5 Li px - 102 -0.742256 6 Li s 134 0.701187 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.297797D-03 - MO Center= -8.9D-01, -8.5D-01, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.790701 1 Li s 102 -10.394924 6 Li s - 10 3.677484 1 Li s 98 2.451553 6 Li s - 33 -2.065517 2 H s 53 -2.056847 4 H s - 105 1.839082 6 Li pz 103 1.782497 6 Li px - 73 -1.757283 5 Li s 131 -1.703421 7 Li s - - Vector 44 Occ=0.000000D+00 E= 1.249083D-02 - MO Center= -7.2D-01, -1.8D+00, -6.9D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -1.383932 7 Li py 71 1.360569 5 Li py - 73 -1.345023 5 Li s 131 1.290557 7 Li s - 125 0.918130 7 Li py 17 -0.907414 1 Li pz - 67 -0.910171 5 Li py 15 0.841808 1 Li px - 133 0.820862 7 Li py 75 -0.787906 5 Li py - - Vector 45 Occ=0.000000D+00 E= 1.305780D-02 - MO Center= -1.4D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.432318 5 Li s 131 -16.374389 7 Li s - 17 12.876154 1 Li pz 15 -12.425718 1 Li px - 134 3.692575 7 Li pz 74 -3.665681 5 Li px - 103 3.358357 6 Li px 69 3.173551 5 Li s - 105 -3.110086 6 Li pz 127 -3.124674 7 Li s - - Vector 46 Occ=0.000000D+00 E= 1.504632D-02 - MO Center= 1.0D-01, 2.4D-01, 1.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 32.950352 1 Li s 102 -19.018540 6 Li s - 73 -7.491529 5 Li s 131 -7.415867 7 Li s - 98 -4.511559 6 Li s 15 3.978814 1 Li px - 17 3.799410 1 Li pz 105 3.638024 6 Li pz - 103 3.602883 6 Li px 127 3.441681 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.823126D-02 - MO Center= 5.5D-02, 4.7D-01, 7.7D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.089750 6 Li s 131 -21.794613 7 Li s - 73 -21.298831 5 Li s 14 21.009105 1 Li s - 76 -4.557546 5 Li pz 132 -4.570236 7 Li px - 134 3.323166 7 Li pz 10 -3.255546 1 Li s - 103 -3.214959 6 Li px 74 3.178670 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.152265D-02 - MO Center= -6.6D-01, -1.5D+00, -7.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.919020 6 Li s 14 -31.965440 1 Li s - 98 -8.603244 6 Li s 103 -6.349359 6 Li px - 105 -6.368416 6 Li pz 10 5.836406 1 Li s - 73 -5.336295 5 Li s 15 -5.182311 1 Li px - 17 -5.137122 1 Li pz 131 -5.026868 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.687391D-02 - MO Center= 1.7D-01, -1.5D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.566524 6 Li s 131 -7.113059 7 Li s - 73 -6.199076 5 Li s 104 -2.079990 6 Li py - 103 -2.027866 6 Li px 105 -1.947616 6 Li pz - 132 -1.852617 7 Li px 14 -1.749309 1 Li s - 76 -1.745355 5 Li pz 16 -1.460531 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.946709D-02 - MO Center= -4.2D-01, -1.5D+00, -4.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.163306 5 Li s 131 -24.615649 7 Li s - 17 9.139590 1 Li pz 15 -9.075733 1 Li px - 69 -4.947067 5 Li s 127 4.903639 7 Li s - 76 4.112010 5 Li pz 132 -3.965409 7 Li px - 105 3.019916 6 Li pz 74 -2.996353 5 Li px - - Vector 51 Occ=0.000000D+00 E= 3.163229D-02 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.459142 5 Li s 131 -45.922197 7 Li s - 17 22.557448 1 Li pz 15 -22.238485 1 Li px - 74 -8.678246 5 Li px 134 8.701117 7 Li pz - 69 -7.959942 5 Li s 127 7.929388 7 Li s - 13 -6.506363 1 Li pz 11 6.442102 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.120745D-02 - MO Center= -6.6D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.331673 1 Li py 16 -2.087559 1 Li py - 8 -1.248600 1 Li py 75 0.878536 5 Li py - 100 -0.866769 6 Li py 133 0.869867 7 Li py - 71 -0.830307 5 Li py 129 -0.820588 7 Li py - 11 -0.678826 1 Li px 15 0.642895 1 Li px - - Vector 53 Occ=0.000000D+00 E= 4.427034D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.061798 1 Li s 73 -14.437143 5 Li s - 131 -13.935123 7 Li s 10 -5.170705 1 Li s - 98 -4.968031 6 Li s 74 3.565484 5 Li px - 134 3.510323 7 Li pz 33 3.419773 2 H s - 53 3.389052 4 H s 69 2.756244 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.350289D-02 - MO Center= -2.6D-01, -1.5D+00, -1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.330399 2 H s 73 2.000620 5 Li s - 127 -1.182403 7 Li s 131 -1.159510 7 Li s - 53 -0.922434 4 H s 17 0.908025 1 Li pz - 15 -0.879013 1 Li px 87 0.694825 5 Li dyz - 142 -0.696911 7 Li dxy 98 -0.658330 6 Li s - - Vector 55 Occ=0.000000D+00 E= 5.716284D-02 - MO Center= -4.7D-02, -1.2D+00, 9.0D-03, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.224825 6 Li s 33 -9.187529 2 H s - 53 -8.952651 4 H s 10 -8.424080 1 Li s - 14 7.801053 1 Li s 73 -5.418079 5 Li s - 131 -5.099958 7 Li s 127 4.735199 7 Li s - 69 4.529225 5 Li s 99 -2.755787 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.009112D-02 - MO Center= -3.4D-01, -1.3D+00, -4.6D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.608874 4 H s 131 -11.585700 7 Li s - 73 11.432269 5 Li s 33 11.224110 2 H s - 17 7.030835 1 Li pz 15 -6.938280 1 Li px - 69 6.485332 5 Li s 127 -6.254531 7 Li s - 72 2.504517 5 Li pz 128 -2.415908 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.119585D-02 - MO Center= -4.0D-01, -3.0D-02, -3.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.544660 2 H s 53 7.488752 4 H s - 10 -3.668905 1 Li s 14 3.000460 1 Li s - 69 -2.454752 5 Li s 127 -2.436171 7 Li s - 150 -1.938950 8 H s 43 1.922078 3 H s - 13 -1.741539 1 Li pz 11 -1.703213 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.680890D-02 - MO Center= 3.7D-01, 1.3D+00, 3.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.963689 6 Li s 33 6.821766 2 H s - 53 6.543675 4 H s 131 -3.898923 7 Li s - 73 -3.736845 5 Li s 43 -2.998688 3 H s - 10 -2.688184 1 Li s 98 -2.537581 6 Li s - 127 -2.435020 7 Li s 150 2.446278 8 H s - - Vector 59 Occ=0.000000D+00 E= 8.413637D-02 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.078803 4 H s 33 6.944816 2 H s - 73 5.650269 5 Li s 131 -5.473522 7 Li s - 17 2.765187 1 Li pz 15 -2.728167 1 Li px - 68 1.524338 5 Li pz 124 -1.521360 7 Li px - 97 -1.510534 6 Li pz 65 1.501652 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.188192D-02 - MO Center= -3.2D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.221991 5 Li s 127 -10.062541 7 Li s - 53 -7.412107 4 H s 33 7.349968 2 H s - 13 6.248760 1 Li pz 11 -6.190319 1 Li px - 73 -5.519830 5 Li s 131 5.208888 7 Li s - 70 -3.007298 5 Li px 130 2.999046 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.409197D-02 - MO Center= -3.4D-02, 1.6D-01, -4.4D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.602898 6 Li s 150 -2.439720 8 H s - 43 1.981389 3 H s 131 -1.896931 7 Li s - 98 1.467604 6 Li s 149 1.414488 8 H s - 73 -1.350485 5 Li s 33 -1.270749 2 H s - 42 -1.191915 3 H s 127 1.064801 7 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007546D-01 - MO Center= -7.7D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761221 7 Li dyz 84 0.745495 5 Li dxy - 28 0.375632 1 Li dyz 25 -0.371014 1 Li dxy - 143 0.319364 7 Li dxz 144 -0.315977 7 Li dyy - 86 0.306751 5 Li dyy 85 -0.301755 5 Li dxz - 113 0.273884 6 Li dxy 116 -0.271284 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.260745D-01 - MO Center= 5.7D-02, -1.2D+00, 3.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.930307 4 H s 33 -3.907497 2 H s - 10 3.713859 1 Li s 94 1.968950 6 Li s - 102 1.825521 6 Li s 14 -1.470545 1 Li s - 95 -1.429883 6 Li px 97 -1.434963 6 Li pz - 68 1.215761 5 Li pz 124 1.182241 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337856D-01 - MO Center= -6.2D-01, -1.5D+00, -3.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.424667 4 H s 33 4.132992 2 H s - 11 2.622462 1 Li px 13 -2.615205 1 Li pz - 127 2.224610 7 Li s 69 -2.196074 5 Li s - 130 -1.098254 7 Li pz 70 1.086692 5 Li px - 65 1.019171 5 Li s 73 -0.981228 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401131D-01 - MO Center= -6.5D-01, -1.7D+00, -8.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.934298 2 H s 53 3.756252 4 H s - 10 -2.251660 1 Li s 14 1.485718 1 Li s - 98 -1.044715 6 Li s 94 -1.011973 6 Li s - 13 -0.989048 1 Li pz 69 -0.944706 5 Li s - 102 -0.946617 6 Li s 84 -0.829536 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.438125D-01 - MO Center= -7.4D-01, -1.6D+00, -7.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.811298 6 Li s 73 -1.363868 5 Li s - 131 -1.337879 7 Li s 14 -0.973915 1 Li s - 84 -0.748642 5 Li dxy 145 -0.740219 7 Li dyz - 103 -0.588781 6 Li px 105 -0.579988 6 Li pz - 33 -0.491209 2 H s 53 -0.486037 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.671220D-01 - MO Center= -4.6D-01, -1.5D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.351028 6 Li s 87 -0.889646 5 Li dyz - 142 -0.876885 7 Li dxy 73 -0.847823 5 Li s - 131 -0.832709 7 Li s 145 0.764188 7 Li dyz - 84 0.750307 5 Li dxy 14 -0.556560 1 Li s - 43 -0.429863 3 H s 113 -0.399627 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.833760D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064942 6 Li dyz 113 1.043440 6 Li dxy - 87 -0.659132 5 Li dyz 142 0.649456 7 Li dxy - 112 -0.325183 6 Li dxx 117 0.316290 6 Li dzz - 85 0.293088 5 Li dxz 86 -0.289842 5 Li dyy - 144 0.289751 7 Li dyy 143 -0.279530 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981211D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.460164 6 Li s 33 -2.459110 2 H s - 53 -2.409521 4 H s 102 -1.663787 6 Li s - 127 -1.514932 7 Li s 69 -1.476532 5 Li s - 99 -1.332575 6 Li px 101 -1.306921 6 Li pz - 14 1.251327 1 Li s 85 1.127013 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140936D-01 - MO Center= -2.7D-01, -1.4D+00, -2.4D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.330793 2 H s 53 12.141554 4 H s - 98 -9.228463 6 Li s 14 -5.487626 1 Li s - 94 -3.933858 6 Li s 127 -3.406821 7 Li s - 69 -3.387982 5 Li s 6 -2.831496 1 Li s - 123 -2.584443 7 Li s 65 -2.532096 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.240642D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.647715 6 Li s 14 -4.518443 1 Li s - 33 -3.089025 2 H s 53 -2.944437 4 H s - 73 2.253162 5 Li s 131 2.226906 7 Li s - 32 -1.611207 2 H s 52 -1.526788 4 H s - 114 -1.256100 6 Li dxz 94 1.234876 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346144D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.325739 5 Li s 131 -6.213954 7 Li s - 17 4.594803 1 Li pz 15 -4.526319 1 Li px - 69 2.865395 5 Li s 127 -2.841377 7 Li s - 53 -2.358650 4 H s 33 2.343910 2 H s - 52 -1.573620 4 H s 32 1.531664 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458281D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.693804 4 H s 33 6.572212 2 H s - 73 -5.183800 5 Li s 131 5.103931 7 Li s - 69 2.769506 5 Li s 127 -2.759517 7 Li s - 15 2.051404 1 Li px 17 -2.049726 1 Li pz - 32 1.993367 2 H s 52 -1.929785 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542766D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.350738 6 Li s 14 -1.229954 1 Li s - 113 -1.034172 6 Li dxy 116 -1.032266 6 Li dyz - 25 -1.015572 1 Li dxy 28 -1.002104 1 Li dyz - 26 0.851342 1 Li dxz 27 -0.834541 1 Li dyy - 115 -0.789778 6 Li dyy 98 0.702223 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765364D-01 - MO Center= -5.3D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.010054 1 Li s 53 -5.630312 4 H s - 94 5.348965 6 Li s 52 -5.190828 4 H s - 33 -4.805731 2 H s 32 -4.713996 2 H s - 102 -3.497224 6 Li s 97 -3.449482 6 Li pz - 68 3.335125 5 Li pz 65 3.210905 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.782085D-01 - MO Center= -9.7D-01, -1.8D+00, -9.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -1.426439 2 H s 53 1.425448 4 H s - 25 1.303118 1 Li dxy 28 -1.306041 1 Li dyz - 32 -0.955979 2 H s 145 -0.941331 7 Li dyz - 84 0.936130 5 Li dxy 52 0.918472 4 H s - 87 -0.785829 5 Li dyz 142 0.766214 7 Li dxy - - Vector 77 Occ=0.000000D+00 E= 2.808179D-01 - MO Center= -8.7D-01, -1.7D+00, -7.3D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.285134 2 H s 53 -8.898262 4 H s - 32 5.995746 2 H s 52 -5.615902 4 H s - 127 -3.367316 7 Li s 95 3.348583 6 Li px - 97 -3.282712 6 Li pz 69 3.191703 5 Li s - 124 -3.164625 7 Li px 68 2.924261 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.996112D-01 - MO Center= -4.2D-01, -1.4D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.774098 1 Li s 102 -11.932177 6 Li s - 10 -5.585625 1 Li s 6 -4.837941 1 Li s - 7 -3.799476 1 Li px 9 -3.636047 1 Li pz - 94 2.997547 6 Li s 95 -3.005343 6 Li px - 97 -2.868993 6 Li pz 98 2.707130 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125181D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.839253 2 H s 53 -6.853626 4 H s - 69 6.068433 5 Li s 127 -6.065285 7 Li s - 131 5.342641 7 Li s 73 -5.244101 5 Li s - 65 3.632242 5 Li s 123 -3.645373 7 Li s - 52 -3.420582 4 H s 32 3.384502 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316957D-01 - MO Center= -3.2D-01, -8.0D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.589025 1 Li s 73 -6.516464 5 Li s - 131 -6.363510 7 Li s 10 -2.710869 1 Li s - 65 2.532350 5 Li s 123 2.445971 7 Li s - 26 1.988674 1 Li dxz 102 1.896881 6 Li s - 69 1.831761 5 Li s 127 1.761962 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.609416D-01 - MO Center= 5.3D-01, 3.1D+00, 5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.877493 6 Li s 131 -5.453858 7 Li s - 73 -5.124638 5 Li s 33 3.563418 2 H s - 14 -3.528393 1 Li s 53 3.462642 4 H s - 98 -2.729890 6 Li s 103 -2.413059 6 Li px - 105 -2.350825 6 Li pz 149 1.601466 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.619142D-01 - MO Center= -5.4D-01, -1.6D+00, -3.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.731318 1 Li s 33 -3.596404 2 H s - 73 -2.634665 5 Li s 53 -2.167548 4 H s - 127 1.453791 7 Li s 6 -1.361029 1 Li s - 69 1.348250 5 Li s 98 1.308975 6 Li s - 10 -1.189481 1 Li s 102 -1.105310 6 Li s - - Vector 83 Occ=0.000000D+00 E= 3.624694D-01 - MO Center= -3.2D-01, -8.6D-01, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.011426 5 Li s 14 -3.910686 1 Li s - 102 -3.849397 6 Li s 33 3.501363 2 H s - 131 2.460252 7 Li s 53 2.066196 4 H s - 10 1.948313 1 Li s 6 1.826496 1 Li s - 127 -1.720412 7 Li s 69 -1.572005 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.639736D-01 - MO Center= -3.0D-01, -1.4D+00, -3.3D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.490377 7 Li s 73 12.691396 5 Li s - 53 -8.211761 4 H s 33 7.144020 2 H s - 17 5.935295 1 Li pz 15 -5.783231 1 Li px - 52 -3.215657 4 H s 32 3.154300 2 H s - 97 -2.609088 6 Li pz 95 2.462893 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715164D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.513976 1 Li s 94 -2.440265 6 Li s - 10 2.413187 1 Li s 98 -2.038188 6 Li s - 102 -1.850878 6 Li s 53 1.389159 4 H s - 6 1.191241 1 Li s 69 -1.131934 5 Li s - 33 1.125769 2 H s 127 -1.033067 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733042D-01 - MO Center= -7.1D-01, -1.7D+00, -8.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.161978 5 Li py 125 -1.136580 7 Li py - 63 -0.830453 5 Li py 121 0.810347 7 Li py - 71 -0.709878 5 Li py 129 0.693022 7 Li py - 28 0.529493 1 Li dyz 25 -0.524629 1 Li dxy - 66 -0.348691 5 Li px 68 -0.349503 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866464D-01 - MO Center= -8.3D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.500077 6 Li s 53 -3.015018 4 H s - 33 -2.432731 2 H s 94 -1.921258 6 Li s - 73 -1.905671 5 Li s 131 -1.721190 7 Li s - 115 1.602317 6 Li dyy 117 1.582987 6 Li dzz - 112 1.474295 6 Li dxx 69 1.221411 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890458D-01 - MO Center= 2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.971530 2 H s 53 -2.424050 4 H s - 13 -0.989930 1 Li pz 11 0.786747 1 Li px - 51 -0.697117 4 H s 31 0.688928 2 H s - 112 -0.671413 6 Li dxx 101 -0.645628 6 Li pz - 66 -0.639418 5 Li px 88 0.592394 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.931593D-01 - MO Center= 6.5D-01, -7.1D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.442516 6 Li py 92 -1.101967 6 Li py - 102 -1.054657 6 Li s 100 -1.027611 6 Li py - 104 0.570672 6 Li py 73 0.515206 5 Li s - 95 -0.471797 6 Li px 97 -0.469212 6 Li pz - 131 0.469907 7 Li s 8 -0.410587 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126084D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.689848 1 Li py 12 -1.222752 1 Li py - 4 -1.165396 1 Li py 16 0.779987 1 Li py - 33 0.535095 2 H s 53 0.504646 4 H s - 75 -0.381827 5 Li py 133 -0.380855 7 Li py - 3 0.374044 1 Li px 9 -0.374920 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.152404D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.829786 2 H s 53 5.683551 4 H s - 98 -3.378906 6 Li s 95 2.680681 6 Li px - 97 2.554295 6 Li pz 124 -2.200100 7 Li px - 68 -2.175974 5 Li pz 141 -2.131300 7 Li dxx - 88 -2.118829 5 Li dzz 14 2.060162 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255756D-01 - MO Center= -1.6D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.519292 4 H s 33 5.132935 2 H s - 97 -3.120256 6 Li pz 95 3.005915 6 Li px - 52 -2.820355 4 H s 32 2.683769 2 H s - 69 2.279092 5 Li s 131 2.262758 7 Li s - 73 -2.207096 5 Li s 127 -2.213192 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432835D-01 - MO Center= -5.5D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.657535 2 H s 53 5.366003 4 H s - 26 -5.126191 1 Li dxz 98 -3.851250 6 Li s - 68 -2.917567 5 Li pz 124 -2.910248 7 Li px - 102 2.555431 6 Li s 88 -2.454899 5 Li dzz - 141 -2.442361 7 Li dxx 146 -2.385747 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.594055D-01 - MO Center= 7.9D-01, 4.0D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.187971 1 Li px 9 -1.193715 1 Li pz - 52 -1.169196 4 H s 32 1.119329 2 H s - 131 -0.824147 7 Li s 53 -0.793408 4 H s - 73 0.781234 5 Li s 13 0.716901 1 Li pz - 11 -0.706639 1 Li px 33 0.689210 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.696144D-01 - MO Center= -8.5D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.084283 5 Li s 131 -7.013502 7 Li s - 69 -5.234327 5 Li s 53 5.197457 4 H s - 52 5.151460 4 H s 127 5.141747 7 Li s - 32 -5.079611 2 H s 33 -5.066338 2 H s - 9 4.155979 1 Li pz 7 -4.008090 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.861502D-01 - MO Center= -3.7D-01, -4.8D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.293528 1 Li dxx 29 3.265819 1 Li dzz - 95 2.409559 6 Li px 7 2.254306 1 Li px - 97 2.244696 6 Li pz 9 2.033161 1 Li pz - 6 -2.010794 1 Li s 112 -1.925179 6 Li dxx - 117 -1.855672 6 Li dzz 102 1.728495 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.090332D-01 - MO Center= 5.6D-01, 2.4D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.278965 6 Li s 53 -4.736365 4 H s - 33 -4.537853 2 H s 94 2.333450 6 Li s - 99 -1.710662 6 Li px 101 -1.682415 6 Li pz - 10 -1.668957 1 Li s 68 1.513855 5 Li pz - 124 1.485860 7 Li px 112 -1.416096 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.899 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.758 0.897 0.990 0.960 0.943 0.889 0.866 0.761 0.730 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.718 0.706 0.643 0.712 0.699 0.971 0.613 0.647 0.609 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.760 0.582 0.941 0.649 0.873 0.831 0.793 0.900 0.814 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.896 0.881 0.972 0.836 0.988 0.696 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.694 0.958 0.974 0.923 0.961 0.956 0.931 0.724 0.966 0.714 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.956 0.954 0.959 0.973 0.963 0.987 0.993 0.995 0.951 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.834 0.826 0.995 0.994 0.950 0.926 0.946 0.952 0.913 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.744 0.879 0.927 0.967 0.698 0.901 0.987 0.705 0.820 0.883 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.910 0.971 0.997 0.996 0.992 0.994 0.983 0.971 0.956 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.988 0.990 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.881 0.887 0.907 0.659 0.877 0.911 0.819 0.892 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.779 0.766 0.855 0.967 0.994 0.777 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.922 0.979 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.61072669 y = -2.02907475 z = -0.61507438 - - moments of inertia (a.u.) - ------------------ - 627.035651148146 -90.231584207312 217.987318011684 - -90.231584207312 721.010372280793 -89.110936115331 - 217.987318011684 -89.110936115331 618.475664545759 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.211118 4.864778 1.840193 -6.493853 - 1 0 1 0 -2.104154 11.379208 7.303197 -20.786559 - 1 0 0 1 0.233760 4.908289 1.860484 -6.535013 - - 2 2 0 0 3.854188 -94.264771 -68.254818 166.373777 - 2 1 1 0 0.517248 -42.515625 -30.170356 73.203228 - 2 1 0 1 -18.040871 36.415010 34.630454 -89.086335 - 2 0 2 0 -11.184467 -146.114898 -123.472092 258.402522 - 2 0 1 1 0.310103 -42.618698 -30.212890 73.141691 - 2 0 0 2 4.271603 -96.300163 -69.786644 170.358410 - - Line search: - step= 1.00 grad=-3.6D-07 hess= 1.9D-07 energy= -29.709005 mode=accept - new step= 1.00 predicted energy= -29.709005 - - -------- - Step 74 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11649112 -1.87796515 -1.11622134 - 2 h 1.0000 -1.16735723 -1.25562311 1.05231663 - 3 h 1.0000 0.63865377 4.52332590 0.66090774 - 4 h 1.0000 1.04729181 -1.24070620 -1.18990833 - 5 li 3.0000 1.60948231 -1.63522427 -3.11708844 - 6 li 3.0000 0.85736205 -0.69471899 0.83665097 - 7 li 3.0000 -3.08092614 -1.64707468 1.65308902 - 8 h 1.0000 1.23673105 4.53817860 1.24921322 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5486828897 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4938530982 -20.7865589337 -6.5350128158 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709004970197 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.109862 -3.548840 -2.109352 0.000021 0.000022 0.000006 - 2 h -2.205985 -2.372784 1.988590 -0.000004 -0.000021 -0.000018 - 3 h 1.206881 8.547847 1.248935 -0.000104 0.000004 -0.000100 - 4 h 1.979095 -2.344595 -2.248601 -0.000014 0.000026 -0.000004 - 5 li 3.041481 -3.090126 -5.890443 -0.000003 -0.000021 0.000000 - 6 li 1.620179 -1.312829 1.581041 0.000024 -0.000027 0.000010 - 7 li -5.822106 -3.112520 3.123885 -0.000020 -0.000000 0.000011 - 8 h 2.337083 8.575914 2.360671 0.000100 0.000017 0.000096 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.27 | - ---------------------------------------- - | WALL | 0.01 | 4.28 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 74 -29.70900497 -1.7D-07 0.00010 0.00004 0.00588 0.01392 3892.5 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3814.1 - Time prior to 1st pass: 3814.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090048804 -4.53D+01 1.71D-05 1.58D-07 3817.7 - 4.08D-06 1.58D-07 - d= 0,ls=0.0,diis 2 -29.7090047984 8.20D-08 4.07D-05 8.35D-08 3821.3 - 3.52D-06 3.10D-08 - d= 0,ls=0.0,diis 3 -29.7090029424 1.86D-06 3.20D-05 6.89D-07 3825.0 - 2.71D-06 2.25D-07 - d= 0,ls=0.0,diis 4 -29.7090050341 -2.09D-06 1.63D-06 2.61D-09 3828.5 - 5.05D-07 1.73D-09 - d= 0,ls=0.0,diis 5 -29.7090050396 -5.44D-09 7.01D-07 1.40D-10 3832.0 - 1.50D-07 6.49D-11 - - - Total DFT energy = -29.709005039562 - One electron energy = -69.906254802491 - Coulomb energy = 30.477282728967 - Exchange-Corr. energy = -5.829894162581 - Nuclear repulsion energy = 15.549861196542 - - Numeric. integr. density = 14.999998627570 - - Total iterative time = 18.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781910D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587471 7 Li s 119 0.434861 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781334D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434924 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772234D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434256 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751860D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429682 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418228D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246454 3 H s 148 0.247004 8 H s - 102 0.208884 6 Li s 42 0.193408 3 H s - 149 0.185173 8 H s 40 0.182174 3 H s - 147 0.181947 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918290D-01 - MO Center= -1.3D-01, -1.3D+00, -1.1D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.313013 2 H s 52 0.311584 4 H s - 94 0.234720 6 Li s 6 0.189207 1 Li s - 31 0.167093 2 H s 51 0.165191 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651720D-01 - MO Center= -1.2D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.330201 4 H s 32 0.326034 2 H s - 51 -0.186829 4 H s 31 0.185191 2 H s - 73 0.158154 5 Li s 131 -0.156108 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612188D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.281776 6 Li s 10 0.257628 1 Li s - 65 0.230652 5 Li s 123 0.230625 7 Li s - 6 0.227236 1 Li s 127 0.218256 7 Li s - 69 0.215557 5 Li s 98 -0.158377 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471204D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.323762 7 Li s 65 0.312607 5 Li s - 131 -0.299952 7 Li s 73 0.293059 5 Li s - 127 -0.226627 7 Li s 69 0.211810 5 Li s - 124 0.172796 7 Li px 68 -0.167050 5 Li pz - 33 0.157808 2 H s 53 -0.153305 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322241D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195688 1 Li s 102 -0.548806 6 Li s - 98 -0.525239 6 Li s 73 -0.417133 5 Li s - 131 -0.413615 7 Li s 69 -0.387306 5 Li s - 10 0.382712 1 Li s 127 -0.378732 7 Li s - 6 0.265688 1 Li s 94 -0.243516 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.209172D-01 - MO Center= -3.0D-01, -1.8D+00, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.509029 6 Li s 102 0.271964 6 Li s - 100 -0.261000 6 Li py 33 -0.255823 2 H s - 53 -0.256477 4 H s 73 -0.208717 5 Li s - 131 -0.196528 7 Li s 8 -0.166435 1 Li py - 43 -0.154553 3 H s 14 0.152696 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169956D-01 - MO Center= 3.8D-01, -6.9D-01, 3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.402203 6 Li s 73 -0.564816 5 Li s - 131 -0.512359 7 Li s 98 0.413964 6 Li s - 94 0.310231 6 Li s 10 0.257480 1 Li s - 33 -0.253060 2 H s 53 -0.231343 4 H s - 101 0.207566 6 Li pz 99 0.197026 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139190D-01 - MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.624005 7 Li s 73 1.615194 5 Li s - 17 0.704775 1 Li pz 15 -0.695727 1 Li px - 53 -0.403806 4 H s 33 0.384632 2 H s - 130 -0.336173 7 Li pz 70 0.332406 5 Li px - 99 0.322567 6 Li px 101 -0.320383 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.837305D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.393791 7 Li py 71 0.391512 5 Li py - 131 -0.271262 7 Li s 73 0.263432 5 Li s - 125 -0.195163 7 Li py 67 0.193786 5 Li py - 133 -0.191941 7 Li py 75 0.187551 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.578411D-02 - MO Center= 2.2D-01, -2.9D-01, 2.4D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.063586 2 H s 53 1.045112 4 H s - 14 -0.872427 1 Li s 10 0.781820 1 Li s - 43 -0.700402 3 H s 98 -0.671636 6 Li s - 150 0.635765 8 H s 100 0.581542 6 Li py - 99 0.540170 6 Li px 101 0.536065 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.355394D-02 - MO Center= 6.8D-01, -7.8D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.543311 1 Li s 98 1.297164 6 Li s - 73 -0.946265 5 Li s 100 -0.942039 6 Li py - 131 -0.915450 7 Li s 102 -0.834453 6 Li s - 104 -0.666016 6 Li py 16 0.564194 1 Li py - 10 -0.534217 1 Li s 53 -0.489529 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.879421D-02 - MO Center= 7.2D-01, -7.3D-01, 7.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.465385 5 Li s 131 -2.325970 7 Li s - 33 -1.731028 2 H s 53 1.735635 4 H s - 15 -1.019859 1 Li px 17 1.010911 1 Li pz - 105 0.757395 6 Li pz 101 0.742287 6 Li pz - 103 -0.731579 6 Li px 99 -0.713056 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.856317D-02 - MO Center= -4.5D-01, -6.2D-01, -4.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.052672 1 Li s 102 -2.291345 6 Li s - 73 -2.004803 5 Li s 131 -1.946816 7 Li s - 15 1.103397 1 Li px 17 1.070672 1 Li pz - 10 -1.007083 1 Li s 43 0.695823 3 H s - 150 -0.664311 8 H s 16 0.551846 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.185626D-02 - MO Center= -1.7D-01, -7.9D-01, -1.5D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.755123 6 Li s 73 -1.869372 5 Li s - 131 -1.853829 7 Li s 98 -1.141943 6 Li s - 76 -0.517927 5 Li pz 132 -0.515368 7 Li px - 103 -0.458833 6 Li px 105 -0.440128 6 Li pz - 53 0.379767 4 H s 33 0.374480 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.094789D-02 - MO Center= -1.2D+00, -9.3D-01, -9.3D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.854977 6 Li s 131 -1.871828 7 Li s - 73 -1.629953 5 Li s 98 1.294267 6 Li s - 10 -1.119594 1 Li s 150 -0.963539 8 H s - 127 0.927076 7 Li s 69 0.876673 5 Li s - 43 0.859776 3 H s 14 -0.820522 1 Li s - - Vector 21 Occ=0.000000D+00 E=-6.922197D-02 - MO Center= 2.3D-01, -1.4D+00, 2.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.847268 1 Li s 73 -2.322245 5 Li s - 131 -2.311940 7 Li s 98 -1.057982 6 Li s - 15 0.863378 1 Li px 17 0.837502 1 Li pz - 12 0.608735 1 Li py 16 0.579870 1 Li py - 133 -0.570517 7 Li py 75 -0.566341 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670610D-02 - MO Center= -2.2D+00, -2.3D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.573029 5 Li s 131 -6.504658 7 Li s - 17 2.018023 1 Li pz 15 -1.985578 1 Li px - 74 -1.018983 5 Li px 134 1.014662 7 Li pz - 69 -0.969970 5 Li s 127 0.950221 7 Li s - 76 0.498390 5 Li pz 132 -0.476114 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.396508D-02 - MO Center= -1.3D+00, -2.4D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.161110 1 Li py 14 -1.293699 1 Li s - 98 -1.114141 6 Li s 102 1.110573 6 Li s - 75 -0.899779 5 Li py 133 -0.882433 7 Li py - 15 -0.859116 1 Li px 17 -0.825141 1 Li pz - 53 0.773025 4 H s 33 0.761930 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.178973D-02 - MO Center= -6.2D-01, -1.5D+00, -3.7D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.649778 5 Li s 131 -5.488147 7 Li s - 15 -1.640519 1 Li px 17 1.554317 1 Li pz - 105 1.546247 6 Li pz 103 -1.519784 6 Li px - 76 1.222776 5 Li pz 132 -1.147564 7 Li px - 13 -1.071192 1 Li pz 11 1.025762 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.076417D-02 - MO Center= -2.0D+00, -2.1D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.222723 1 Li s 10 2.004581 1 Li s - 17 1.194773 1 Li pz 15 1.103455 1 Li px - 131 -0.973690 7 Li s 69 -0.911483 5 Li s - 127 -0.851633 7 Li s 132 -0.847867 7 Li px - 102 -0.829259 6 Li s 98 0.814501 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536491D-02 - MO Center= -7.2D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.522005 7 Li s 73 1.490872 5 Li s - 133 -1.019245 7 Li py 75 0.995863 5 Li py - 17 0.840799 1 Li pz 15 -0.830680 1 Li px - 134 0.655628 7 Li pz 74 -0.647549 5 Li px - 71 -0.271130 5 Li py 129 0.270132 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.196029D-02 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.390005 7 Li s 73 13.242036 5 Li s - 105 3.718767 6 Li pz 103 -3.642842 6 Li px - 76 3.600974 5 Li pz 132 -3.584186 7 Li px - 69 2.440454 5 Li s 127 -2.418775 7 Li s - 134 1.807887 7 Li pz 13 1.722963 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.059477D-02 - MO Center= 1.6D+00, 1.7D-01, 1.6D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.409820 6 Li s 73 -2.812495 5 Li s - 131 -2.642157 7 Li s 14 1.813438 1 Li s - 150 1.418048 8 H s 104 1.384789 6 Li py - 105 -1.327805 6 Li pz 103 -1.305131 6 Li px - 100 -1.228337 6 Li py 43 -1.053874 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.793703D-02 - MO Center= -1.6D+00, 6.6D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.552186 1 Li s 102 -30.408425 6 Li s - 15 5.099533 1 Li px 17 4.999496 1 Li pz - 103 4.577675 6 Li px 105 4.439674 6 Li pz - 16 3.994617 1 Li py 73 -2.694230 5 Li s - 43 -2.450973 3 H s 131 -2.347687 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.304329D-02 - MO Center= -1.3D+00, -2.0D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.977393 1 Li s 131 -12.921946 7 Li s - 73 -12.590166 5 Li s 102 -12.571273 6 Li s - 134 3.833809 7 Li pz 74 3.750471 5 Li px - 10 2.561184 1 Li s 103 2.036317 6 Li px - 105 1.988638 6 Li pz 17 1.531399 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.051035D-02 - MO Center= 6.9D-01, -5.5D-01, 7.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.421201 1 Li s 102 -27.892323 6 Li s - 98 -5.891756 6 Li s 15 5.514535 1 Li px - 17 5.297539 1 Li pz 103 4.410081 6 Li px - 105 4.377851 6 Li pz 73 -4.245267 5 Li s - 131 -3.978010 7 Li s 104 3.602564 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.988598D-02 - MO Center= 2.3D-01, -1.4D+00, 3.2D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.870718 6 Li s 131 -13.814450 7 Li s - 73 -13.141010 5 Li s 14 8.629308 1 Li s - 132 -4.012870 7 Li px 76 -3.914964 5 Li pz - 98 2.075504 6 Li s 103 -1.733560 6 Li px - 105 -1.637121 6 Li pz 104 -1.428228 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.577494D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.687146 1 Li s 102 -6.019222 6 Li s - 16 -3.296759 1 Li py 75 2.465349 5 Li py - 133 2.433248 7 Li py 15 2.307460 1 Li px - 17 1.859444 1 Li pz 73 -1.249279 5 Li s - 98 -1.088940 6 Li s 12 1.068545 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.503909D-02 - MO Center= -3.6D-01, -1.5D+00, -3.8D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 71.622280 5 Li s 131 -70.626711 7 Li s - 17 32.615105 1 Li pz 15 -32.093548 1 Li px - 74 -11.025047 5 Li px 134 10.997585 7 Li pz - 76 7.940172 5 Li pz 132 -7.659835 7 Li px - 105 3.994039 6 Li pz 103 -3.913883 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.434593D-02 - MO Center= -3.9D-01, -1.6D+00, -4.2D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 40.909030 5 Li s 131 -40.501399 7 Li s - 17 18.039115 1 Li pz 15 -17.827206 1 Li px - 134 7.096850 7 Li pz 74 -6.999286 5 Li px - 76 5.775300 5 Li pz 132 -5.599915 7 Li px - 13 2.243650 1 Li pz 33 -2.246882 2 H s - - Vector 36 Occ=0.000000D+00 E=-3.218901D-02 - MO Center= -9.0D-01, -1.8D+00, -8.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.939910 1 Li s 131 -28.985000 7 Li s - 73 -28.689682 5 Li s 102 21.310683 6 Li s - 134 6.519920 7 Li pz 74 6.344694 5 Li px - 76 -6.144410 5 Li pz 132 -6.039818 7 Li px - 103 -3.304832 6 Li px 105 -3.284122 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.958912D-02 - MO Center= -3.2D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.127276 5 Li s 131 -62.262842 7 Li s - 17 34.961639 1 Li pz 15 -34.223463 1 Li px - 74 -13.670913 5 Li px 134 13.633272 7 Li pz - 76 4.368162 5 Li pz 103 4.110995 6 Li px - 132 -4.104438 7 Li px 105 -3.894058 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.825191D-02 - MO Center= 2.3D+00, -9.7D-02, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.338318 6 Li s 14 -15.963333 1 Li s - 98 -6.599109 6 Li s 131 -5.478745 7 Li s - 33 5.440514 2 H s 53 5.461309 4 H s - 105 -4.998626 6 Li pz 103 -4.858265 6 Li px - 104 -3.311639 6 Li py 15 -2.995225 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.670089D-02 - MO Center= -2.0D-01, -1.7D+00, -1.8D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.022653 1 Li s 73 -10.512661 5 Li s - 102 -9.412078 6 Li s 131 -9.262347 7 Li s - 10 -7.223164 1 Li s 15 3.563196 1 Li px - 17 2.823355 1 Li pz 98 2.386415 6 Li s - 74 2.356010 5 Li px 76 -2.342097 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.623032D-02 - MO Center= -6.6D-01, -1.6D+00, -7.9D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.246678 5 Li s 127 -7.138362 7 Li s - 13 4.765498 1 Li pz 11 -4.729377 1 Li px - 70 -3.075746 5 Li px 130 3.075502 7 Li pz - 17 2.695490 1 Li pz 15 -2.619038 1 Li px - 72 2.631086 5 Li pz 128 -2.558487 7 Li px - - Vector 41 Occ=0.000000D+00 E=-8.055076D-03 - MO Center= -4.0D-02, -6.0D-01, -5.9D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.582455 1 Li s 73 -10.540988 5 Li s - 131 -9.795607 7 Li s 102 9.324037 6 Li s - 98 4.478396 6 Li s 10 -3.332231 1 Li s - 76 -2.508118 5 Li pz 132 -2.415977 7 Li px - 53 -2.396005 4 H s 33 -2.370720 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.730350D-03 - MO Center= -1.1D-01, -1.1D+00, -8.3D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.279658 6 Li s 14 -1.243565 1 Li s - 100 -0.942609 6 Li py 131 -0.907309 7 Li s - 73 -0.893168 5 Li s 96 0.773246 6 Li py - 12 -0.730370 1 Li py 103 -0.680307 6 Li px - 104 0.672178 6 Li py 105 -0.665926 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.930126D-03 - MO Center= -7.1D-01, -1.5D+00, -6.8D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.633185 6 Li s 14 -8.957684 1 Li s - 98 -7.672859 6 Li s 33 3.078201 2 H s - 53 3.057732 4 H s 73 -2.604741 5 Li s - 131 -2.369240 7 Li s 103 -2.340408 6 Li px - 105 -2.310903 6 Li pz 72 1.676104 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.368279D-02 - MO Center= 2.0D-01, 8.6D-01, 2.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -31.534818 6 Li s 14 30.763341 1 Li s - 103 5.432014 6 Li px 105 5.312444 6 Li pz - 17 4.734248 1 Li pz 15 4.429886 1 Li px - 16 2.495557 1 Li py 69 2.471835 5 Li s - 127 2.458544 7 Li s 43 1.775277 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.506860D-02 - MO Center= -8.7D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.445792 7 Li s 73 -19.557010 5 Li s - 17 -14.812667 1 Li pz 15 14.108812 1 Li px - 134 -5.053944 7 Li pz 74 4.676224 5 Li px - 105 3.421853 6 Li pz 103 -3.203388 6 Li px - 13 2.880087 1 Li pz 11 -2.407416 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.578204D-02 - MO Center= 3.3D-02, -2.3D-01, -4.7D-03, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.077883 1 Li s 73 -16.841043 5 Li s - 131 -12.510636 7 Li s 102 6.286009 6 Li s - 10 -5.886493 1 Li s 98 5.195453 6 Li s - 15 3.676971 1 Li px 76 -3.321206 5 Li pz - 132 -3.232675 7 Li px 101 -2.471701 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.621277D-02 - MO Center= -8.5D-01, -1.5D+00, -7.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.919345 5 Li s 129 -1.409810 7 Li py - 71 1.362927 5 Li py 15 -1.000929 1 Li px - 133 0.980891 7 Li py 131 -0.943162 7 Li s - 125 0.915929 7 Li py 75 -0.886677 5 Li py - 67 -0.880528 5 Li py 17 0.875395 1 Li pz - - Vector 48 Occ=0.000000D+00 E= 2.580833D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.121899 6 Li s 14 -15.733736 1 Li s - 131 -8.582676 7 Li s 73 -8.389174 5 Li s - 98 -7.373045 6 Li s 10 6.751140 1 Li s - 103 -4.607156 6 Li px 105 -4.523507 6 Li pz - 15 -3.409878 1 Li px 17 -3.261720 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.772942D-02 - MO Center= 1.2D-02, -1.3D+00, -6.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.739394 6 Li s 131 -5.396987 7 Li s - 73 -5.329437 5 Li s 14 -2.530218 1 Li s - 104 -1.881718 6 Li py 103 -1.804199 6 Li px - 105 -1.745349 6 Li pz 132 -1.489695 7 Li px - 76 -1.476786 5 Li pz 100 1.423453 6 Li py - - Vector 50 Occ=0.000000D+00 E= 2.802883D-02 - MO Center= -6.1D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.906372 7 Li s 73 12.564738 5 Li s - 15 -6.966434 1 Li px 17 6.996727 1 Li pz - 134 3.428098 7 Li pz 74 -3.357090 5 Li px - 11 2.317844 1 Li px 13 -2.305213 1 Li pz - 127 2.212403 7 Li s 69 -2.110745 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.830415D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.134287 5 Li s 131 -37.576261 7 Li s - 17 15.791832 1 Li pz 15 -15.580779 1 Li px - 69 -9.799302 5 Li s 127 9.715885 7 Li s - 74 -6.075977 5 Li px 134 6.095018 7 Li pz - 13 -5.132802 1 Li pz 76 5.138964 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.323871D-02 - MO Center= -1.6D+00, -2.3D+00, -1.6D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.173684 1 Li s 73 -16.870212 5 Li s - 131 -16.650274 7 Li s 10 -5.766009 1 Li s - 98 -4.047261 6 Li s 74 3.857951 5 Li px - 134 3.868737 7 Li pz 127 3.814507 7 Li s - 69 3.794286 5 Li s 76 -2.867773 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.406668D-02 - MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.140028 1 Li s 12 -2.439383 1 Li py - 131 -2.393769 7 Li s 73 -2.347891 5 Li s - 16 2.135641 1 Li py 102 1.623390 6 Li s - 8 1.334446 1 Li py 75 -0.924212 5 Li py - 133 -0.918517 7 Li py 100 0.909584 6 Li py - - Vector 54 Occ=0.000000D+00 E= 5.518677D-02 - MO Center= -2.9D-01, -1.6D+00, -2.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.515973 5 Li s 131 -17.263447 7 Li s - 33 9.717035 2 H s 53 -9.456617 4 H s - 17 9.258942 1 Li pz 15 -9.111585 1 Li px - 74 -2.717685 5 Li px 134 2.692972 7 Li pz - 127 -2.027729 7 Li s 13 -1.957293 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.841924D-02 - MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.687386 7 Li s 73 -2.362709 5 Li s - 53 1.469863 4 H s 17 -1.395074 1 Li pz - 15 1.378343 1 Li px 33 -0.720253 2 H s - 142 -0.645477 7 Li dxy 87 0.637122 5 Li dyz - 116 -0.575544 6 Li dyz 113 0.557335 6 Li dxy - - Vector 56 Occ=0.000000D+00 E= 6.435841D-02 - MO Center= 1.4D-01, -8.7D-01, 2.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.861899 2 H s 53 9.893341 4 H s - 98 -9.731221 6 Li s 10 7.172412 1 Li s - 14 -7.153272 1 Li s 127 -5.121875 7 Li s - 131 5.085895 7 Li s 69 -4.727419 5 Li s - 73 4.665060 5 Li s 99 2.638475 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.421082D-02 - MO Center= -3.4D-01, 6.8D-01, -3.8D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.630513 1 Li s 53 -4.574428 4 H s - 33 -3.934705 2 H s 14 -2.838120 1 Li s - 13 2.764396 1 Li pz 131 2.759128 7 Li s - 69 2.488877 5 Li s 150 2.393777 8 H s - 43 -2.356027 3 H s 42 1.613712 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.491401D-02 - MO Center= -6.5D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.041154 5 Li s 69 6.909983 5 Li s - 127 -6.836938 7 Li s 131 6.105624 7 Li s - 11 -5.178030 1 Li px 13 4.530599 1 Li pz - 15 2.851007 1 Li px 70 -2.726749 5 Li px - 17 -2.613006 1 Li pz 130 2.541179 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.884243D-02 - MO Center= 2.3D-01, 8.6D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.150398 6 Li s 33 7.634084 2 H s - 53 7.470168 4 H s 73 -3.464838 5 Li s - 131 -3.301035 7 Li s 10 -3.278657 1 Li s - 98 -2.921473 6 Li s 43 -2.769623 3 H s - 127 -2.597529 7 Li s 14 -2.436700 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.018237D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.121807 2 H s 53 -11.028282 4 H s - 69 9.364614 5 Li s 127 -9.278561 7 Li s - 13 4.559606 1 Li pz 11 -4.523926 1 Li px - 97 -2.480019 6 Li pz 95 2.466610 6 Li px - 130 2.225682 7 Li pz 70 -2.210577 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.903297D-02 - MO Center= -7.5D-01, -1.5D+00, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.766373 6 Li s 145 -0.668236 7 Li dyz - 84 0.632598 5 Li dxy 25 -0.525115 1 Li dxy - 28 0.411929 1 Li dyz 150 -0.411080 8 H s - 113 0.405413 6 Li dxy 73 -0.355719 5 Li s - 144 -0.320009 7 Li dyy 43 0.315499 3 H s - - Vector 62 Occ=0.000000D+00 E= 9.976061D-02 - MO Center= 1.1D-01, -4.9D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.810492 6 Li s 150 -1.851509 8 H s - 131 -1.557078 7 Li s 73 -1.519242 5 Li s - 43 1.398604 3 H s 149 1.040394 8 H s - 10 -1.007191 1 Li s 42 -0.801733 3 H s - 98 0.802220 6 Li s 12 -0.672351 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250079D-01 - MO Center= -4.6D-02, -1.2D+00, -9.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.874399 4 H s 33 5.737960 2 H s - 10 -2.592431 1 Li s 94 -2.430377 6 Li s - 102 -2.301858 6 Li s 98 -1.976610 6 Li s - 97 1.633367 6 Li pz 95 1.609230 6 Li px - 68 -1.595457 5 Li pz 124 -1.544515 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289694D-01 - MO Center= -3.7D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.533469 2 H s 53 -6.445786 4 H s - 97 -1.454798 6 Li pz 95 1.440625 6 Li px - 13 -1.391686 1 Li pz 11 1.328990 1 Li px - 123 -1.269112 7 Li s 65 1.250505 5 Li s - 124 -1.199915 7 Li px 68 1.193194 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421879D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.748950 1 Li s 53 2.997763 4 H s - 33 2.856413 2 H s 10 -2.026479 1 Li s - 102 -1.701554 6 Li s 131 -0.965219 7 Li s - 98 -0.934901 6 Li s 73 -0.883598 5 Li s - 84 -0.713375 5 Li dxy 11 -0.708835 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.525518D-01 - MO Center= -6.6D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.406360 6 Li s 73 -1.200522 5 Li s - 131 -1.171762 7 Li s 14 -0.898155 1 Li s - 84 -0.837968 5 Li dxy 145 -0.830152 7 Li dyz - 103 -0.528322 6 Li px 105 -0.520267 6 Li pz - 86 -0.398096 5 Li dyy 144 -0.395603 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.772709D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.709955 6 Li s 87 -0.925886 5 Li dyz - 142 -0.914596 7 Li dxy 73 -0.895557 5 Li s - 131 -0.876706 7 Li s 14 -0.814949 1 Li s - 145 0.724878 7 Li dyz 84 0.712226 5 Li dxy - 113 -0.434606 6 Li dxy 71 -0.422607 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870524D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.034987 6 Li dyz 113 1.005751 6 Li dxy - 87 -0.656358 5 Li dyz 142 0.649939 7 Li dxy - 85 0.319127 5 Li dxz 86 -0.316362 5 Li dyy - 143 -0.311439 7 Li dxz 144 0.309469 7 Li dyy - 112 -0.305743 6 Li dxx 117 0.301613 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.001862D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.234744 7 Li s 69 2.193778 5 Li s - 53 -1.707638 4 H s 33 -1.698070 2 H s - 94 1.495477 6 Li s 14 -1.201690 1 Li s - 143 -1.077954 7 Li dxz 85 -1.050506 5 Li dxz - 10 -0.957306 1 Li s 95 -0.918022 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.136674D-01 - MO Center= -2.6D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.526036 2 H s 53 12.355057 4 H s - 98 -10.999587 6 Li s 14 -4.867556 1 Li s - 94 -3.881855 6 Li s 6 -2.998508 1 Li s - 102 2.960028 6 Li s 123 -2.586034 7 Li s - 65 -2.546091 5 Li s 69 -2.480222 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.236005D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.288856 1 Li s 98 -4.400395 6 Li s - 131 -2.651400 7 Li s 73 -2.292826 5 Li s - 32 1.522144 2 H s 33 1.510863 2 H s - 69 1.378977 5 Li s 52 1.362686 4 H s - 53 1.364686 4 H s 127 1.258813 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309498D-01 - MO Center= -6.0D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.458908 5 Li s 131 -9.136438 7 Li s - 17 5.655821 1 Li pz 15 -5.624745 1 Li px - 74 -1.842780 5 Li px 134 1.809485 7 Li pz - 127 -1.448704 7 Li s 69 1.410771 5 Li s - 52 -1.303950 4 H s 32 1.180087 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413327D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.217927 4 H s 33 5.151841 2 H s - 69 2.404241 5 Li s 127 -2.389410 7 Li s - 32 1.520037 2 H s 52 -1.463871 4 H s - 97 -1.184179 6 Li pz 95 1.138141 6 Li px - 72 1.108403 5 Li pz 128 -1.107514 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.658303D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.247306 6 Li s 14 -1.261456 1 Li s - 113 -1.070219 6 Li dxy 116 -1.074790 6 Li dyz - 25 -1.001723 1 Li dxy 28 -0.949561 1 Li dyz - 27 -0.833999 1 Li dyy 26 0.823059 1 Li dxz - 115 -0.739172 6 Li dyy 33 -0.618778 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.760897D-01 - MO Center= -9.0D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.234683 2 H s 53 -2.239919 4 H s - 32 1.421157 2 H s 52 -1.398793 4 H s - 28 1.177511 1 Li dyz 25 -1.166002 1 Li dxy - 145 1.002388 7 Li dyz 84 -0.990635 5 Li dxy - 87 0.876055 5 Li dyz 142 -0.854769 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.788033D-01 - MO Center= -6.9D-01, -1.5D+00, -6.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.203015 4 H s 33 8.048131 2 H s - 52 -5.114238 4 H s 32 5.006878 2 H s - 97 -3.004620 6 Li pz 95 2.746009 6 Li px - 131 -2.492128 7 Li s 68 2.403225 5 Li pz - 73 2.320222 5 Li s 124 -2.327622 7 Li px - - Vector 77 Occ=0.000000D+00 E= 2.882873D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.977099 2 H s 53 5.908774 4 H s - 32 4.952147 2 H s 52 4.859020 4 H s - 10 -4.673800 1 Li s 94 -4.459134 6 Li s - 123 -3.020140 7 Li s 65 -2.931976 5 Li s - 124 -2.814271 7 Li px 68 -2.759596 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.988925D-01 - MO Center= -8.5D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.222855 1 Li s 102 -12.031219 6 Li s - 10 -4.874932 1 Li s 6 -4.596561 1 Li s - 94 4.510484 6 Li s 7 -3.956234 1 Li px - 95 -3.854452 6 Li px 9 -3.739120 1 Li pz - 97 -3.733538 6 Li pz 73 -3.159718 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157346D-01 - MO Center= -5.4D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.237122 4 H s 33 10.169798 2 H s - 69 6.640244 5 Li s 127 -6.634398 7 Li s - 52 -5.305732 4 H s 32 5.233561 2 H s - 123 -4.210132 7 Li s 65 4.188530 5 Li s - 68 3.724502 5 Li pz 97 -3.710694 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.427242D-01 - MO Center= -2.8D-01, -2.7D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.511124 1 Li s 73 -5.268166 5 Li s - 131 -5.152613 7 Li s 65 3.497461 5 Li s - 123 3.394346 7 Li s 53 -3.083185 4 H s - 69 2.980457 5 Li s 33 -2.955667 2 H s - 127 2.874557 7 Li s 10 -2.764948 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.576285D-01 - MO Center= -1.5D-01, 3.3D-01, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.248340 6 Li s 73 -4.844361 5 Li s - 131 -4.598574 7 Li s 33 -2.444034 2 H s - 53 -2.350545 4 H s 10 -2.130957 1 Li s - 6 -1.785559 1 Li s 94 -1.771674 6 Li s - 14 1.737125 1 Li s 127 1.707428 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648183D-01 - MO Center= -1.5D-01, 9.1D-01, -1.3D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.823718 6 Li s 131 -4.565764 7 Li s - 73 -4.408436 5 Li s 33 3.982182 2 H s - 53 3.982777 4 H s 14 -3.387406 1 Li s - 98 -2.464309 6 Li s 103 -2.093041 6 Li px - 105 -2.051255 6 Li pz 149 1.202898 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.746085D-01 - MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.260158 1 Li s 131 -3.360828 7 Li s - 73 -3.286514 5 Li s 94 -2.890552 6 Li s - 98 -1.841073 6 Li s 10 1.519416 1 Li s - 102 1.452621 6 Li s 115 1.332143 6 Li dyy - 66 -1.209752 5 Li px 126 -1.207213 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818926D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.360047 5 Li s 131 -12.324840 7 Li s - 33 5.615191 2 H s 53 -5.616648 4 H s - 17 5.334102 1 Li pz 15 -5.268786 1 Li px - 123 2.416892 7 Li s 65 -2.365518 5 Li s - 32 2.219335 2 H s 52 -2.184901 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880520D-01 - MO Center= 2.1D-01, -9.9D-01, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.138435 6 Li s 96 1.050808 6 Li py - 92 -0.899431 6 Li py 100 -0.651095 6 Li py - 67 0.572541 5 Li py 125 0.571171 7 Li py - 63 -0.516119 5 Li py 121 -0.517950 7 Li py - 73 0.494244 5 Li s 97 -0.402772 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.901108D-01 - MO Center= -6.5D-01, -1.4D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.942134 6 Li s 14 -2.546927 1 Li s - 53 -1.318070 4 H s 94 -1.297453 6 Li s - 126 1.098069 7 Li pz 66 1.041436 5 Li px - 33 -1.001027 2 H s 17 -0.808786 1 Li pz - 15 -0.718641 1 Li px 115 0.698398 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935441D-01 - MO Center= 2.1D-01, -1.1D+00, -7.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.478330 2 H s 53 -2.270301 4 H s - 73 1.185921 5 Li s 131 -1.100449 7 Li s - 13 -0.950008 1 Li pz 11 0.848799 1 Li px - 51 -0.729412 4 H s 31 0.709777 2 H s - 88 0.712484 5 Li dzz 101 -0.705401 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096830D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.168553 7 Li py 121 -0.975224 7 Li py - 129 -0.832029 7 Li py 53 0.769417 4 H s - 97 0.684773 6 Li pz 92 0.651377 6 Li py - 96 -0.621374 6 Li py 100 0.622754 6 Li py - 95 0.596981 6 Li px 33 0.576488 2 H s - - Vector 89 Occ=0.000000D+00 E= 4.099638D-01 - MO Center= 1.1D+00, -1.5D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.267033 5 Li py 63 -1.029917 5 Li py - 71 -0.846393 5 Li py 33 0.649008 2 H s - 28 0.567367 1 Li dyz 95 0.547383 6 Li px - 68 -0.515694 5 Li pz 125 -0.503450 7 Li py - 92 0.444319 6 Li py 100 0.424300 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.137408D-01 - MO Center= 1.3D-01, -1.2D+00, 9.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.397156 2 H s 53 4.249978 4 H s - 26 3.118992 1 Li dxz 95 2.917915 6 Li px - 97 2.779405 6 Li pz 112 -2.540362 6 Li dxx - 9 2.522497 1 Li pz 7 2.503591 1 Li px - 117 -2.475423 6 Li dzz 102 -2.356502 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322425D-01 - MO Center= -1.9D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.875885 4 H s 33 5.469948 2 H s - 97 -3.216855 6 Li pz 95 2.989490 6 Li px - 52 -2.851753 4 H s 32 2.728824 2 H s - 69 2.575498 5 Li s 131 2.542213 7 Li s - 73 -2.527513 5 Li s 127 -2.487345 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.471020D-01 - MO Center= -5.0D-01, -7.9D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.886165 2 H s 53 6.557395 4 H s - 98 -4.208320 6 Li s 26 -4.002585 1 Li dxz - 68 -3.241141 5 Li pz 124 -3.243339 7 Li px - 88 -2.980598 5 Li dzz 141 -2.961169 7 Li dxx - 83 -2.629972 5 Li dxx 146 -2.639811 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530645D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.705001 1 Li py 33 -1.228917 2 H s - 4 -1.203176 1 Li py 53 -1.203346 4 H s - 12 -1.150348 1 Li py 98 0.816487 6 Li s - 16 0.734887 1 Li py 68 0.644065 5 Li pz - 124 0.639239 7 Li px 88 0.538194 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596451D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.423975 7 Li s 73 1.397807 5 Li s - 7 0.869755 1 Li px 9 -0.869857 1 Li pz - 52 -0.729537 4 H s 32 0.669303 2 H s - 49 0.401841 3 H pz 13 0.399744 1 Li pz - 156 0.399600 8 H pz 47 -0.395148 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.732938D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.080693 5 Li s 131 -6.997947 7 Li s - 52 5.314527 4 H s 32 -5.274516 2 H s - 69 -5.084252 5 Li s 53 5.051629 4 H s - 127 4.980099 7 Li s 33 -4.889697 2 H s - 9 4.204709 1 Li pz 7 -3.973910 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.904171D-01 - MO Center= -2.4D-01, -7.8D-02, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.264407 1 Li dxx 29 3.210256 1 Li dzz - 95 2.509135 6 Li px 7 2.468903 1 Li px - 97 2.287461 6 Li pz 102 2.181210 6 Li s - 9 2.163694 1 Li pz 6 -1.949998 1 Li s - 33 1.929835 2 H s 98 -1.886887 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.113201D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.501546 6 Li s 53 -5.300078 4 H s - 33 -5.064956 2 H s 94 2.472064 6 Li s - 99 -1.756923 6 Li px 68 1.726460 5 Li pz - 101 -1.727883 6 Li pz 124 1.688916 7 Li px - 88 1.616072 5 Li dzz 141 1.611343 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781619D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436830 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781041D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436804 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771946D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587387 6 Li s 90 0.434265 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751575D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432849 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418205D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246528 3 H s 148 0.247088 8 H s - 102 0.203184 6 Li s 42 0.193275 3 H s - 149 0.184670 8 H s 40 0.182128 3 H s - 147 0.181902 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899122D-01 - MO Center= -1.0D-01, -1.3D+00, -8.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350165 2 H s 52 0.346205 4 H s - 31 0.166525 2 H s 51 0.164555 4 H s - 6 0.162624 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628876D-01 - MO Center= -7.7D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.373267 4 H s 32 0.369095 2 H s - 51 -0.186570 4 H s 31 0.184848 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580117D-01 - MO Center= -1.4D+00, -1.8D+00, -5.1D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.490787 7 Li s 123 0.448530 7 Li s - 69 0.427648 5 Li s 65 0.384562 5 Li s - 102 -0.324695 6 Li s 131 0.241636 7 Li s - 33 -0.229441 2 H s 124 -0.193481 7 Li px - 53 -0.192396 4 H s 68 -0.164041 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549824D-01 - MO Center= -4.6D-01, -1.7D+00, -1.3D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.548940 5 Li s 131 -0.514189 7 Li s - 65 0.445840 5 Li s 69 0.435278 5 Li s - 123 -0.384250 7 Li s 127 -0.367381 7 Li s - 53 -0.244636 4 H s 17 0.241741 1 Li pz - 15 -0.232528 1 Li px 68 -0.220163 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444310D-01 - MO Center= 1.5D+00, -4.8D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648433 6 Li s 14 -0.556131 1 Li s - 102 0.347648 6 Li s 94 0.322700 6 Li s - 6 -0.197404 1 Li s 10 -0.191238 1 Li s - 101 0.168512 6 Li pz 99 0.167047 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249863D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.519918 6 Li s 14 -0.409924 1 Li s - 100 0.327418 6 Li py 98 -0.320929 6 Li s - 53 0.212894 4 H s 33 0.208872 2 H s - 129 0.196616 7 Li py 71 0.190857 5 Li py - 10 -0.151353 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.225566D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.001790 1 Li s 10 0.947490 1 Li s - 73 -0.424562 5 Li s 131 -0.410530 7 Li s - 33 -0.230635 2 H s 53 -0.227408 4 H s - 6 0.184187 1 Li s 130 -0.179758 7 Li pz - 70 -0.177645 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081399D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.598276 2 H s 53 -0.586184 4 H s - 101 -0.461330 6 Li pz 99 0.454707 6 Li px - 73 -0.337189 5 Li s 131 0.332782 7 Li s - 70 0.308606 5 Li px 130 -0.308330 7 Li pz - 105 -0.199509 6 Li pz 103 0.195012 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036267D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.461933 7 Li py 71 0.457505 5 Li py - 131 -0.247223 7 Li s 73 0.234720 5 Li s - 125 -0.180619 7 Li py 67 0.179060 5 Li py - 70 -0.158409 5 Li px 130 0.156494 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.957302D-02 - MO Center= 1.4D-01, -6.2D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.369395 6 Li s 33 -1.483443 2 H s - 53 -1.487023 4 H s 14 -0.878483 1 Li s - 98 0.872212 6 Li s 100 -0.656838 6 Li py - 43 0.620071 3 H s 150 -0.572965 8 H s - 127 0.544234 7 Li s 69 0.532695 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.533796D-02 - MO Center= 4.8D-01, -8.8D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.523675 1 Li s 102 -1.097286 6 Li s - 98 1.022905 6 Li s 100 -0.968176 6 Li py - 12 0.383203 1 Li py 73 -0.367719 5 Li s - 131 -0.357672 7 Li s 104 -0.347244 6 Li py - 10 -0.342379 1 Li s 150 -0.298107 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.686434D-02 - MO Center= 4.1D-01, -8.8D-01, 3.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.542871 5 Li s 131 -2.230771 7 Li s - 33 1.479201 2 H s 53 -1.409014 4 H s - 15 -1.195791 1 Li px 17 1.127541 1 Li pz - 99 0.856087 6 Li px 101 -0.809001 6 Li pz - 74 -0.666014 5 Li px 134 0.635505 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.671939D-02 - MO Center= 1.1D-01, 1.3D-01, 1.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.734485 1 Li s 131 -2.792128 7 Li s - 73 -2.574022 5 Li s 43 1.048689 3 H s - 150 -1.032215 8 H s 17 0.775351 1 Li pz - 98 0.771259 6 Li s 53 -0.686758 4 H s - 15 0.663976 1 Li px 132 -0.617907 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.104079D-02 - MO Center= 4.2D-02, 3.9D-01, 2.9D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.992436 6 Li s 73 -1.524440 5 Li s - 131 -1.520353 7 Li s 14 0.722316 1 Li s - 12 -0.661322 1 Li py 98 -0.663002 6 Li s - 150 0.598568 8 H s 16 -0.503934 1 Li py - 76 -0.474837 5 Li pz 132 -0.475030 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.704929D-02 - MO Center= 9.8D-01, -3.2D-01, 9.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.094359 6 Li s 131 -0.997493 7 Li s - 73 -0.970921 5 Li s 12 0.922358 1 Li py - 98 -0.862757 6 Li s 150 0.774010 8 H s - 14 0.736064 1 Li s 43 -0.581264 3 H s - 16 0.524055 1 Li py 71 -0.459018 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.093936D-02 - MO Center= 7.8D-02, -1.4D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.196693 1 Li s 102 -3.513800 6 Li s - 33 -1.674859 2 H s 53 -1.678177 4 H s - 98 1.519473 6 Li s 43 -1.275033 3 H s - 150 1.045114 8 H s 103 0.775735 6 Li px - 105 0.770085 6 Li pz 15 0.729773 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596698D-02 - MO Center= 2.6D-01, -8.6D-01, 4.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.729749 7 Li s 73 7.636429 5 Li s - 103 -1.762201 6 Li px 105 1.765009 6 Li pz - 76 1.586182 5 Li pz 132 -1.588358 7 Li px - 69 1.526960 5 Li s 127 -1.504371 7 Li s - 17 1.431126 1 Li pz 15 -1.401110 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430239D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.242067 5 Li s 131 1.593932 7 Li s - 14 -1.483436 1 Li s 102 -1.346120 6 Li s - 15 -0.540345 1 Li px 127 -0.473143 7 Li s - 17 -0.364287 1 Li pz 33 0.345769 2 H s - 65 -0.345314 5 Li s 69 -0.340686 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963546D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.440353 7 Li s 73 9.375678 5 Li s - 15 -2.839647 1 Li px 17 2.822201 1 Li pz - 76 2.210078 5 Li pz 132 -2.192802 7 Li px - 127 -1.798775 7 Li s 69 1.758931 5 Li s - 134 1.623805 7 Li pz 74 -1.537707 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.911450D-02 - MO Center= -7.1D-01, -7.8D-01, -7.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.463390 1 Li s 102 -5.819608 6 Li s - 150 1.726645 8 H s 43 -1.631584 3 H s - 17 1.105897 1 Li pz 10 -1.064499 1 Li s - 15 0.953511 1 Li px 104 0.928932 6 Li py - 105 0.808892 6 Li pz 103 0.759884 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.646937D-02 - MO Center= -1.4D-01, -7.3D-01, 5.0D-03, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.804810 1 Li s 102 -9.388469 6 Li s - 131 -7.524044 7 Li s 73 -4.424080 5 Li s - 10 3.691091 1 Li s 17 2.684461 1 Li pz - 150 2.001248 8 H s 43 -1.865566 3 H s - 134 1.780665 7 Li pz 15 1.646887 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.604065D-02 - MO Center= 6.4D-01, -1.2D+00, 3.0D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.575623 5 Li s 131 -18.287815 7 Li s - 15 -6.604684 1 Li px 17 6.326526 1 Li pz - 74 -3.202338 5 Li px 134 2.925901 7 Li pz - 76 2.748944 5 Li pz 103 -2.577134 6 Li px - 132 -2.467482 7 Li px 105 2.445870 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.309949D-02 - MO Center= -8.5D-01, -1.3D+00, -7.6D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.173894 5 Li s 131 -7.125693 7 Li s - 15 -2.911660 1 Li px 17 2.864417 1 Li pz - 74 -1.666406 5 Li px 134 1.666520 7 Li pz - 133 -0.929933 7 Li py 75 0.887622 5 Li py - 76 0.644847 5 Li pz 132 -0.614635 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.140228D-02 - MO Center= -5.5D-01, 2.6D-01, -6.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.169741 1 Li s 102 -26.397811 6 Li s - 103 4.754931 6 Li px 105 4.668355 6 Li pz - 10 3.840285 1 Li s 15 3.446297 1 Li px - 17 3.379749 1 Li pz 16 3.153772 1 Li py - 98 -2.525147 6 Li s 11 1.493558 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.696327D-02 - MO Center= 3.8D-01, -3.9D-01, 3.7D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.340822 1 Li s 73 -10.856177 5 Li s - 131 -10.874005 7 Li s 102 -7.495948 6 Li s - 10 3.921354 1 Li s 15 2.251162 1 Li px - 17 2.242311 1 Li pz 76 -2.132226 5 Li pz - 132 -2.112044 7 Li px 103 1.970365 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.472612D-02 - MO Center= -5.8D-01, -2.7D+00, -5.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.612970 1 Li s 102 -27.441733 6 Li s - 98 -6.000198 6 Li s 15 4.422473 1 Li px - 17 4.184579 1 Li pz 103 3.671779 6 Li px - 105 3.609343 6 Li pz 104 3.523791 6 Li py - 16 2.561936 1 Li py 10 2.343647 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.239531D-02 - MO Center= -9.6D-01, -1.8D+00, -9.2D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.306736 6 Li s 73 -12.745270 5 Li s - 131 -12.540395 7 Li s 14 5.414433 1 Li s - 76 -4.474295 5 Li pz 132 -4.449308 7 Li px - 103 -2.805293 6 Li px 105 -2.737308 6 Li pz - 104 -1.966586 6 Li py 98 -1.284265 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.822607D-02 - MO Center= -6.8D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.912823 1 Li s 102 -7.897003 6 Li s - 16 -3.516306 1 Li py 17 2.579786 1 Li pz - 75 2.508719 5 Li py 133 2.507246 7 Li py - 15 2.482744 1 Li px 131 -1.595983 7 Li s - 103 1.491819 6 Li px 105 1.429985 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.752874D-02 - MO Center= 7.8D-01, -8.7D-01, 7.9D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.989103 7 Li s 73 7.798692 5 Li s - 17 6.726009 1 Li pz 15 -6.625182 1 Li px - 105 -4.745266 6 Li pz 103 4.675799 6 Li px - 134 4.186285 7 Li pz 74 -4.120964 5 Li px - 33 -1.615247 2 H s 53 1.554873 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.601251D-02 - MO Center= 1.3D+00, -5.6D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.472120 6 Li s 14 12.426841 1 Li s - 98 7.458520 6 Li s 33 -4.390067 2 H s - 73 4.401770 5 Li s 53 -4.111495 4 H s - 131 -4.026785 7 Li s 10 -3.663334 1 Li s - 105 3.608070 6 Li pz 17 3.037920 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.558378D-02 - MO Center= -1.5D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.795341 5 Li s 131 -51.855711 7 Li s - 15 -20.746480 1 Li px 17 20.843015 1 Li pz - 134 8.225800 7 Li pz 74 -8.069948 5 Li px - 76 7.932182 5 Li pz 132 -7.770107 7 Li px - 103 -3.654430 6 Li px 105 3.147323 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.377346D-02 - MO Center= -6.3D-02, -1.5D+00, -4.9D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.922563 1 Li s 73 -19.829484 5 Li s - 131 -19.180272 7 Li s 74 4.893122 5 Li px - 134 4.863738 7 Li pz 10 -4.157003 1 Li s - 102 -3.793880 6 Li s 76 -3.654696 5 Li pz - 132 -3.463503 7 Li px 15 2.386345 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.208470D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.303228 6 Li s 73 -18.096848 5 Li s - 131 -17.469523 7 Li s 14 10.344751 1 Li s - 74 4.530402 5 Li px 134 4.467236 7 Li pz - 103 -4.158399 6 Li px 105 -4.117855 6 Li pz - 17 -3.551750 1 Li pz 10 3.481078 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.823463D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.600293 5 Li s 131 -77.579658 7 Li s - 17 40.836319 1 Li pz 15 -40.217373 1 Li px - 74 -15.090291 5 Li px 134 15.044744 7 Li pz - 76 6.482792 5 Li pz 132 -6.156419 7 Li px - 75 -2.761343 5 Li py 133 2.685432 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.091505D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.448707 7 Li s 73 25.251198 5 Li s - 17 13.994737 1 Li pz 15 -13.712975 1 Li px - 69 6.027306 5 Li s 127 -5.917121 7 Li s - 13 4.709005 1 Li pz 11 -4.673868 1 Li px - 134 3.857889 7 Li pz 74 -3.765081 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.362702D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.363825 1 Li s 73 -14.944011 5 Li s - 131 -13.764426 7 Li s 98 5.971962 6 Li s - 10 -4.518978 1 Li s 102 -3.384158 6 Li s - 15 3.188670 1 Li px 74 3.010250 5 Li px - 76 -2.989768 5 Li pz 134 2.856786 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.816929D-04 - MO Center= -1.0D-01, -2.2D+00, -6.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.999933 1 Li s 73 -3.408130 5 Li s - 131 -3.106309 7 Li s 16 1.475350 1 Li py - 98 1.017079 6 Li s 12 -0.813095 1 Li py - 104 0.804830 6 Li py 74 0.744793 5 Li px - 102 -0.748063 6 Li s 134 0.692701 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.318001D-03 - MO Center= -9.0D-01, -8.6D-01, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.704279 1 Li s 102 -10.289988 6 Li s - 10 3.680204 1 Li s 98 2.462634 6 Li s - 33 -2.066339 2 H s 53 -2.057318 4 H s - 105 1.827400 6 Li pz 73 -1.779493 5 Li s - 103 1.762539 6 Li px 131 -1.696282 7 Li s - - Vector 44 Occ=0.000000D+00 E= 1.249369D-02 - MO Center= -7.3D-01, -1.7D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -1.383371 7 Li py 71 1.358479 5 Li py - 73 -1.212787 5 Li s 131 1.175656 7 Li s - 125 0.916041 7 Li py 67 -0.908285 5 Li py - 133 0.835999 7 Li py 75 -0.801742 5 Li py - 17 -0.772296 1 Li pz 15 0.708330 1 Li px - - Vector 45 Occ=0.000000D+00 E= 1.305861D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.439197 5 Li s 131 -16.386255 7 Li s - 17 12.896300 1 Li pz 15 -12.422005 1 Li px - 134 3.699629 7 Li pz 74 -3.669201 5 Li px - 103 3.374112 6 Li px 69 3.172554 5 Li s - 127 -3.122087 7 Li s 105 -3.099851 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.505716D-02 - MO Center= 1.1D-01, 2.3D-01, 1.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.119820 1 Li s 102 -19.031272 6 Li s - 73 -7.576570 5 Li s 131 -7.491433 7 Li s - 98 -4.487324 6 Li s 15 3.991454 1 Li px - 17 3.801941 1 Li pz 105 3.647048 6 Li pz - 103 3.605797 6 Li px 127 3.447330 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.824630D-02 - MO Center= 5.5D-02, 4.8D-01, 8.0D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.072919 6 Li s 131 -21.777471 7 Li s - 73 -21.219179 5 Li s 14 20.940763 1 Li s - 76 -4.542477 5 Li pz 132 -4.564362 7 Li px - 134 3.317817 7 Li pz 10 -3.281898 1 Li s - 103 -3.221734 6 Li px 74 3.164259 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.151113D-02 - MO Center= -6.5D-01, -1.5D+00, -7.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.948469 6 Li s 14 -31.837816 1 Li s - 98 -8.606683 6 Li s 103 -6.350068 6 Li px - 105 -6.377898 6 Li pz 10 5.826264 1 Li s - 73 -5.419765 5 Li s 15 -5.179116 1 Li px - 17 -5.128679 1 Li pz 131 -5.098714 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.689123D-02 - MO Center= 1.7D-01, -1.5D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.681087 6 Li s 131 -7.141683 7 Li s - 73 -6.213225 5 Li s 104 -2.082941 6 Li py - 103 -2.046447 6 Li px 105 -1.970800 6 Li pz - 132 -1.853622 7 Li px 14 -1.819627 1 Li s - 76 -1.747892 5 Li pz 16 -1.463301 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.947170D-02 - MO Center= -4.2D-01, -1.5D+00, -4.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.229534 5 Li s 131 -24.659639 7 Li s - 17 9.163061 1 Li pz 15 -9.104167 1 Li px - 69 -4.960894 5 Li s 127 4.913613 7 Li s - 76 4.121915 5 Li pz 132 -3.971753 7 Li px - 74 -3.005691 5 Li px 103 -3.012380 6 Li px - - Vector 51 Occ=0.000000D+00 E= 3.162883D-02 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.423691 5 Li s 131 -45.868340 7 Li s - 17 22.539321 1 Li pz 15 -22.220766 1 Li px - 74 -8.668473 5 Li px 134 8.691170 7 Li pz - 69 -7.953781 5 Li s 127 7.923971 7 Li s - 13 -6.502840 1 Li pz 11 6.440074 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.121006D-02 - MO Center= -6.5D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.341797 1 Li py 16 -2.081423 1 Li py - 8 -1.256074 1 Li py 14 1.009233 1 Li s - 75 0.885753 5 Li py 133 0.876602 7 Li py - 100 -0.853873 6 Li py 71 -0.834329 5 Li py - 129 -0.823737 7 Li py 11 -0.657488 1 Li px - - Vector 53 Occ=0.000000D+00 E= 4.428167D-02 - MO Center= -1.6D+00, -2.1D+00, -1.7D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.031586 1 Li s 73 -14.453502 5 Li s - 131 -13.916995 7 Li s 10 -5.167369 1 Li s - 98 -4.966537 6 Li s 74 3.571880 5 Li px - 134 3.510630 7 Li pz 33 3.418714 2 H s - 53 3.386397 4 H s 69 2.758177 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.344263D-02 - MO Center= -2.5D-01, -1.5D+00, -1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.557143 2 H s 73 2.389488 5 Li s - 131 -1.702167 7 Li s 53 -1.426403 4 H s - 127 -1.282566 7 Li s 17 1.162235 1 Li pz - 15 -1.131241 1 Li px 69 0.756799 5 Li s - 87 0.700344 5 Li dyz 142 -0.703452 7 Li dxy - - Vector 55 Occ=0.000000D+00 E= 5.713678D-02 - MO Center= -5.1D-02, -1.2D+00, 1.5D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.230333 6 Li s 33 -9.207403 2 H s - 53 -8.952167 4 H s 10 -8.427846 1 Li s - 14 7.839188 1 Li s 73 -5.406746 5 Li s - 131 -5.079549 7 Li s 127 4.748677 7 Li s - 69 4.526275 5 Li s 99 -2.755574 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.012226D-02 - MO Center= -3.5D-01, -1.3D+00, -4.6D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.555221 4 H s 131 -11.513440 7 Li s - 73 11.368980 5 Li s 33 11.168432 2 H s - 17 6.997367 1 Li pz 15 -6.899499 1 Li px - 69 6.460232 5 Li s 127 -6.224974 7 Li s - 72 2.498106 5 Li pz 128 -2.407983 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.120985D-02 - MO Center= -3.9D-01, -2.0D-02, -3.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.534575 2 H s 53 7.478719 4 H s - 10 -3.648920 1 Li s 14 2.957828 1 Li s - 69 -2.461126 5 Li s 127 -2.439293 7 Li s - 150 -1.947890 8 H s 43 1.928918 3 H s - 13 -1.739255 1 Li pz 11 -1.701797 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.673064D-02 - MO Center= 3.7D-01, 1.2D+00, 3.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.936987 6 Li s 33 6.820641 2 H s - 53 6.575996 4 H s 131 -3.906066 7 Li s - 73 -3.719158 5 Li s 43 -2.987782 3 H s - 10 -2.709655 1 Li s 98 -2.535693 6 Li s - 150 2.435331 8 H s 127 -2.420002 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.415059D-02 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.052574 4 H s 33 6.932147 2 H s - 73 5.664097 5 Li s 131 -5.476726 7 Li s - 17 2.768259 1 Li pz 15 -2.732199 1 Li px - 68 1.520254 5 Li pz 124 -1.519070 7 Li px - 65 1.498812 5 Li s 97 -1.504563 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.189853D-02 - MO Center= -3.2D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.228762 5 Li s 127 -10.079647 7 Li s - 33 7.394081 2 H s 53 -7.416401 4 H s - 13 6.252364 1 Li pz 11 -6.191924 1 Li px - 73 -5.494397 5 Li s 131 5.221482 7 Li s - 70 -3.005228 5 Li px 130 2.999572 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.411672D-02 - MO Center= -3.1D-02, 1.7D-01, -4.1D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.601180 6 Li s 150 -2.447298 8 H s - 43 1.990033 3 H s 131 -1.834116 7 Li s - 98 1.489377 6 Li s 73 -1.417888 5 Li s - 149 1.419572 8 H s 42 -1.197401 3 H s - 33 -1.140910 2 H s 10 -1.025968 1 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007549D-01 - MO Center= -7.7D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761584 7 Li dyz 84 0.744817 5 Li dxy - 28 0.375145 1 Li dyz 25 -0.370177 1 Li dxy - 143 0.318302 7 Li dxz 144 -0.317910 7 Li dyy - 86 0.308441 5 Li dyy 85 -0.300109 5 Li dxz - 113 0.272458 6 Li dxy 116 -0.270062 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.260913D-01 - MO Center= 5.8D-02, -1.2D+00, 3.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.906750 2 H s 53 -3.925697 4 H s - 10 3.713855 1 Li s 94 1.969153 6 Li s - 102 1.815549 6 Li s 14 -1.467389 1 Li s - 95 -1.430662 6 Li px 97 -1.435827 6 Li pz - 68 1.216241 5 Li pz 124 1.182257 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337921D-01 - MO Center= -6.3D-01, -1.5D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.438538 4 H s 33 4.122025 2 H s - 11 2.623787 1 Li px 13 -2.611618 1 Li pz - 127 2.224435 7 Li s 69 -2.192768 5 Li s - 130 -1.097549 7 Li pz 70 1.085602 5 Li px - 65 1.021001 5 Li s 73 -0.978365 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401029D-01 - MO Center= -6.4D-01, -1.7D+00, -9.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.937280 2 H s 53 3.741052 4 H s - 10 -2.253124 1 Li s 14 1.472971 1 Li s - 98 -1.039407 6 Li s 94 -1.010418 6 Li s - 13 -0.997827 1 Li pz 69 -0.953359 5 Li s - 102 -0.904009 6 Li s 84 -0.835748 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.438283D-01 - MO Center= -7.4D-01, -1.6D+00, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.828303 6 Li s 73 -1.368536 5 Li s - 131 -1.343591 7 Li s 14 -0.983223 1 Li s - 84 -0.742962 5 Li dxy 145 -0.734314 7 Li dyz - 103 -0.591607 6 Li px 105 -0.582610 6 Li pz - 33 -0.547200 2 H s 53 -0.542699 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.671271D-01 - MO Center= -4.6D-01, -1.5D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.377476 6 Li s 87 -0.890837 5 Li dyz - 142 -0.878066 7 Li dxy 73 -0.847438 5 Li s - 131 -0.831756 7 Li s 145 0.766086 7 Li dyz - 84 0.752323 5 Li dxy 14 -0.582672 1 Li s - 43 -0.430378 3 H s 113 -0.401871 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.833865D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064866 6 Li dyz 113 1.043340 6 Li dxy - 87 -0.658983 5 Li dyz 142 0.649643 7 Li dxy - 112 -0.324606 6 Li dxx 117 0.317066 6 Li dzz - 85 0.291156 5 Li dxz 86 -0.289437 5 Li dyy - 144 0.289288 7 Li dyy 143 -0.277849 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981314D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.459276 6 Li s 33 -2.461253 2 H s - 53 -2.406524 4 H s 102 -1.656449 6 Li s - 127 -1.515452 7 Li s 69 -1.475890 5 Li s - 99 -1.333886 6 Li px 101 -1.307608 6 Li pz - 14 1.249262 1 Li s 85 1.127376 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140889D-01 - MO Center= -2.7D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.338332 2 H s 53 12.134336 4 H s - 98 -9.228143 6 Li s 14 -5.493018 1 Li s - 94 -3.934390 6 Li s 127 -3.409643 7 Li s - 69 -3.387223 5 Li s 6 -2.831240 1 Li s - 123 -2.587670 7 Li s 65 -2.530802 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.240789D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.650562 6 Li s 14 -4.517952 1 Li s - 33 -3.098622 2 H s 53 -2.942229 4 H s - 73 2.252573 5 Li s 131 2.226666 7 Li s - 32 -1.615556 2 H s 52 -1.524363 4 H s - 114 -1.256319 6 Li dxz 94 1.235344 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346227D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.325121 5 Li s 131 -6.206661 7 Li s - 17 4.592968 1 Li pz 15 -4.524396 1 Li px - 69 2.865434 5 Li s 127 -2.840839 7 Li s - 53 -2.357183 4 H s 33 2.341209 2 H s - 52 -1.574125 4 H s 32 1.530488 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458239D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.699676 4 H s 33 6.570507 2 H s - 73 -5.182905 5 Li s 131 5.101542 7 Li s - 69 2.771352 5 Li s 127 -2.761806 7 Li s - 15 2.050681 1 Li px 17 -2.047406 1 Li pz - 32 1.997556 2 H s 52 -1.929229 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542756D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.361134 6 Li s 14 -1.239589 1 Li s - 113 -1.036065 6 Li dxy 116 -1.032941 6 Li dyz - 25 -1.014327 1 Li dxy 28 -1.002480 1 Li dyz - 26 0.851511 1 Li dxz 27 -0.835822 1 Li dyy - 115 -0.789295 6 Li dyy 98 0.693612 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765217D-01 - MO Center= -5.5D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.022414 1 Li s 53 -5.616227 4 H s - 94 5.350579 6 Li s 52 -5.181859 4 H s - 33 -4.816221 2 H s 32 -4.723352 2 H s - 102 -3.515844 6 Li s 97 -3.447637 6 Li pz - 68 3.332396 5 Li pz 65 3.205579 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.781471D-01 - MO Center= -9.7D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.976889 2 H s 53 -1.883407 4 H s - 32 1.326313 2 H s 25 -1.239783 1 Li dxy - 28 1.239584 1 Li dyz 52 -1.206761 4 H s - 145 0.935507 7 Li dyz 84 -0.926078 5 Li dxy - 87 0.807445 5 Li dyz 142 -0.800189 7 Li dxy - - Vector 77 Occ=0.000000D+00 E= 2.808559D-01 - MO Center= -8.7D-01, -1.7D+00, -7.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.179801 2 H s 53 -8.824910 4 H s - 32 5.920318 2 H s 52 -5.570788 4 H s - 127 -3.331429 7 Li s 95 3.302209 6 Li px - 97 -3.262582 6 Li pz 69 3.170063 5 Li s - 124 -3.129889 7 Li px 68 2.909410 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.996049D-01 - MO Center= -4.2D-01, -1.4D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.763776 1 Li s 102 -11.917935 6 Li s - 10 -5.585320 1 Li s 6 -4.838024 1 Li s - 7 -3.803208 1 Li px 9 -3.633621 1 Li pz - 94 2.995585 6 Li s 95 -3.009171 6 Li px - 97 -2.865259 6 Li pz 98 2.705713 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125170D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.831918 2 H s 53 -6.850623 4 H s - 69 6.066767 5 Li s 127 -6.062744 7 Li s - 131 5.353971 7 Li s 73 -5.244513 5 Li s - 65 3.631086 5 Li s 123 -3.644462 7 Li s - 52 -3.420053 4 H s 32 3.380604 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316821D-01 - MO Center= -3.2D-01, -7.9D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.599539 1 Li s 73 -6.514164 5 Li s - 131 -6.358764 7 Li s 10 -2.715075 1 Li s - 65 2.533211 5 Li s 123 2.442828 7 Li s - 26 1.989232 1 Li dxz 102 1.878833 6 Li s - 69 1.834459 5 Li s 127 1.760597 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.609745D-01 - MO Center= 5.3D-01, 3.1D+00, 5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.948755 6 Li s 131 -5.447921 7 Li s - 73 -5.100223 5 Li s 33 3.652117 2 H s - 14 -3.627448 1 Li s 53 3.545183 4 H s - 98 -2.778480 6 Li s 103 -2.429268 6 Li px - 105 -2.366245 6 Li pz 149 1.601812 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.618989D-01 - MO Center= -5.4D-01, -1.6D+00, -3.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.592710 1 Li s 33 -3.441322 2 H s - 73 -2.730080 5 Li s 53 -2.066829 4 H s - 127 1.422511 7 Li s 6 -1.348356 1 Li s - 69 1.318263 5 Li s 98 1.216735 6 Li s - 10 -1.203415 1 Li s 112 0.942227 6 Li dxx - - Vector 83 Occ=0.000000D+00 E= 3.624933D-01 - MO Center= -3.3D-01, -8.8D-01, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.188413 5 Li s 14 -3.947807 1 Li s - 102 -3.764843 6 Li s 33 3.641541 2 H s - 131 2.239460 7 Li s 53 1.981734 4 H s - 10 1.942246 1 Li s 6 1.826694 1 Li s - 127 -1.736779 7 Li s 69 -1.568516 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.639844D-01 - MO Center= -3.0D-01, -1.4D+00, -3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.526979 7 Li s 73 12.613005 5 Li s - 53 -8.223040 4 H s 33 7.112246 2 H s - 17 5.922313 1 Li pz 15 -5.776738 1 Li px - 52 -3.214087 4 H s 32 3.146902 2 H s - 97 -2.602296 6 Li pz 95 2.463592 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715292D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.514313 1 Li s 94 -2.437161 6 Li s - 10 2.415866 1 Li s 98 -2.037265 6 Li s - 102 -1.871407 6 Li s 53 1.400461 4 H s - 6 1.193950 1 Li s 69 -1.136179 5 Li s - 33 1.118366 2 H s 127 -1.031704 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733099D-01 - MO Center= -7.0D-01, -1.7D+00, -8.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.163789 5 Li py 125 -1.135354 7 Li py - 63 -0.831796 5 Li py 121 0.809287 7 Li py - 71 -0.711263 5 Li py 129 0.692228 7 Li py - 28 0.529454 1 Li dyz 25 -0.524440 1 Li dxy - 66 -0.350107 5 Li px 68 -0.347358 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866542D-01 - MO Center= -8.3D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.502668 6 Li s 53 -3.024436 4 H s - 33 -2.417390 2 H s 94 -1.922302 6 Li s - 73 -1.909993 5 Li s 131 -1.717463 7 Li s - 115 1.603010 6 Li dyy 117 1.585491 6 Li dzz - 112 1.472003 6 Li dxx 69 1.220181 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890546D-01 - MO Center= 2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.983599 2 H s 53 -2.410651 4 H s - 13 -0.993728 1 Li pz 11 0.783262 1 Li px - 51 -0.697153 4 H s 31 0.688843 2 H s - 112 -0.676700 6 Li dxx 101 -0.645709 6 Li pz - 66 -0.641125 5 Li px 88 0.593336 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.931586D-01 - MO Center= 6.5D-01, -7.1D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.439971 6 Li py 92 -1.102270 6 Li py - 102 -1.068875 6 Li s 100 -1.028519 6 Li py - 104 0.571068 6 Li py 73 0.518906 5 Li s - 95 -0.477109 6 Li px 131 0.478597 7 Li s - 97 -0.472383 6 Li pz 8 -0.413728 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126055D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.687493 1 Li py 12 -1.222578 1 Li py - 4 -1.165709 1 Li py 16 0.780197 1 Li py - 33 0.533143 2 H s 53 0.506931 4 H s - 75 -0.382090 5 Li py 133 -0.381023 7 Li py - 7 -0.377723 1 Li px 9 -0.378062 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.152376D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.834145 2 H s 53 5.677996 4 H s - 98 -3.380294 6 Li s 95 2.682468 6 Li px - 97 2.550632 6 Li pz 124 -2.203053 7 Li px - 68 -2.176382 5 Li pz 141 -2.134368 7 Li dxx - 88 -2.120433 5 Li dzz 14 2.056731 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255678D-01 - MO Center= -1.6D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.527185 4 H s 33 5.120986 2 H s - 97 -3.122204 6 Li pz 95 3.003394 6 Li px - 52 -2.823396 4 H s 32 2.680028 2 H s - 69 2.279753 5 Li s 131 2.265931 7 Li s - 73 -2.205430 5 Li s 127 -2.211121 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432875D-01 - MO Center= -5.5D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.664416 2 H s 53 5.364554 4 H s - 26 -5.129587 1 Li dxz 98 -3.855190 6 Li s - 68 -2.920291 5 Li pz 124 -2.912781 7 Li px - 102 2.557257 6 Li s 88 -2.457619 5 Li dzz - 141 -2.444617 7 Li dxx 146 -2.385592 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593852D-01 - MO Center= 7.9D-01, 4.0D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.181354 1 Li px 9 -1.185947 1 Li pz - 52 -1.164358 4 H s 32 1.111364 2 H s - 131 -0.838356 7 Li s 53 -0.793829 4 H s - 73 0.795855 5 Li s 13 0.712507 1 Li pz - 11 -0.702072 1 Li px 33 0.678989 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.696059D-01 - MO Center= -8.5D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.083552 5 Li s 131 -7.010562 7 Li s - 69 -5.235113 5 Li s 53 5.202839 4 H s - 52 5.155128 4 H s 127 5.137796 7 Li s - 32 -5.078868 2 H s 33 -5.059921 2 H s - 9 4.160129 1 Li pz 7 -4.006645 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.861750D-01 - MO Center= -3.7D-01, -4.9D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.295478 1 Li dxx 29 3.264195 1 Li dzz - 95 2.419667 6 Li px 7 2.264721 1 Li px - 97 2.242890 6 Li pz 9 2.028303 1 Li pz - 6 -2.006977 1 Li s 112 -1.930637 6 Li dxx - 117 -1.856652 6 Li dzz 102 1.732819 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.089810D-01 - MO Center= 5.6D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.301554 6 Li s 53 -4.752732 4 H s - 33 -4.563249 2 H s 94 2.328633 6 Li s - 99 -1.714274 6 Li px 101 -1.685624 6 Li pz - 10 -1.673148 1 Li s 68 1.515744 5 Li pz - 124 1.490038 7 Li px 112 -1.403333 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.758 0.899 0.717 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.758 0.897 0.990 0.960 0.943 0.890 0.866 0.763 0.734 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.717 0.706 0.643 0.712 0.701 0.971 0.612 0.643 0.613 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.761 0.583 0.941 0.647 0.871 0.830 0.792 0.900 0.815 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.898 0.883 0.975 0.838 0.988 0.695 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.695 0.951 0.966 0.912 0.949 0.957 0.930 0.725 0.966 0.716 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.954 0.952 0.959 0.973 0.962 0.987 0.993 0.995 0.951 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.834 0.825 0.995 0.993 0.951 0.926 0.946 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.743 0.889 0.927 0.966 0.704 0.901 0.987 0.705 0.821 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.910 0.970 0.997 0.996 0.992 0.994 0.983 0.967 0.951 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.988 0.991 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.881 0.887 0.906 0.659 0.877 0.911 0.820 0.892 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.778 0.766 0.854 0.967 0.993 0.777 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.922 0.979 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.61055498 y = -2.02725071 z = -0.61498787 - - moments of inertia (a.u.) - ------------------ - 626.733908218244 -90.064008783284 217.938890508794 - -90.064008783284 721.073286916309 -88.949381968248 - 217.938890508794 -88.949381968248 618.086189374100 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.212943 4.866192 1.838770 -6.492019 - 1 0 1 0 -2.100242 11.368089 7.298740 -20.767071 - 1 0 0 1 0.230547 4.905632 1.859004 -6.534089 - - 2 2 0 0 3.838223 -94.273067 -68.249726 166.361015 - 2 1 1 0 0.507584 -42.457027 -30.118714 73.083325 - 2 1 0 1 -18.038009 36.408361 34.629346 -89.075716 - 2 0 2 0 -11.206331 -145.937838 -123.348680 258.080188 - 2 0 1 1 0.317619 -42.546808 -30.167130 73.031557 - 2 0 0 2 4.289225 -96.301818 -69.789612 170.380655 - - Line search: - step= 1.00 grad=-1.1D-07 hess= 4.1D-08 energy= -29.709005 mode=accept - new step= 1.00 predicted energy= -29.709005 - - -------- - Step 75 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11599047 -1.87756974 -1.11608400 - 2 h 1.0000 -1.16699107 -1.25598984 1.05286176 - 3 h 1.0000 0.63774717 4.52082054 0.66012800 - 4 h 1.0000 1.04829184 -1.24184456 -1.18903132 - 5 li 3.0000 1.60884398 -1.63194204 -3.11759313 - 6 li 3.0000 0.85819621 -0.69642598 0.83750393 - 7 li 3.0000 -3.08113722 -1.64388908 1.65284796 - 8 h 1.0000 1.23578606 4.53703280 1.24832627 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5498611965 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4920185228 -20.7670711374 -6.5340885308 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709005039562 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.108916 -3.548092 -2.109093 0.000024 0.000029 -0.000002 - 2 h -2.205293 -2.373477 1.989620 -0.000018 -0.000034 -0.000009 - 3 h 1.205167 8.543112 1.247461 -0.000081 0.000003 -0.000077 - 4 h 1.980984 -2.346746 -2.246943 -0.000005 0.000013 0.000010 - 5 li 3.040274 -3.083923 -5.891397 -0.000008 -0.000014 -0.000004 - 6 li 1.621756 -1.316054 1.582653 0.000021 -0.000021 0.000000 - 7 li -5.822505 -3.106500 3.123430 -0.000010 0.000007 0.000009 - 8 h 2.335297 8.573749 2.358995 0.000077 0.000017 0.000073 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.34 | - ---------------------------------------- - | WALL | 0.01 | 4.40 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 75 -29.70900504 -6.9D-08 0.00008 0.00003 0.00246 0.00620 3920.3 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3841.5 - Time prior to 1st pass: 3841.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090050700 -4.53D+01 3.65D-06 1.67D-08 3845.4 - 1.07D-06 1.63D-08 - d= 0,ls=0.0,diis 2 -29.7090050864 -1.64D-08 2.62D-06 1.62D-09 3851.3 - 6.95D-07 1.24D-09 - - - Total DFT energy = -29.709005086387 - One electron energy = -69.906132622175 - Coulomb energy = 30.477238604011 - Exchange-Corr. energy = -5.829908077986 - Nuclear repulsion energy = 15.549797009763 - - Numeric. integr. density = 14.999998612304 - - Total iterative time = 9.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781900D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587471 7 Li s 119 0.434861 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781345D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434924 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772236D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434256 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751852D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429682 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418199D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246455 3 H s 148 0.247001 8 H s - 102 0.208735 6 Li s 42 0.193379 3 H s - 149 0.185188 8 H s 40 0.182176 3 H s - 147 0.181949 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918286D-01 - MO Center= -1.3D-01, -1.3D+00, -1.2D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.312973 2 H s 52 0.311635 4 H s - 94 0.234715 6 Li s 6 0.189205 1 Li s - 31 0.167064 2 H s 51 0.165220 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651710D-01 - MO Center= -1.2D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.330161 4 H s 32 0.326095 2 H s - 51 -0.186805 4 H s 31 0.185214 2 H s - 73 0.158211 5 Li s 131 -0.156157 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612206D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.281656 6 Li s 10 0.257597 1 Li s - 65 0.230743 5 Li s 123 0.230548 7 Li s - 6 0.227237 1 Li s 127 0.218185 7 Li s - 69 0.215584 5 Li s 98 -0.158311 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471205D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.323782 7 Li s 65 0.312586 5 Li s - 131 -0.299858 7 Li s 73 0.293011 5 Li s - 127 -0.226584 7 Li s 69 0.211765 5 Li s - 124 0.172772 7 Li px 68 -0.166998 5 Li pz - 33 0.157784 2 H s 53 -0.153300 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322246D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195639 1 Li s 102 -0.548943 6 Li s - 98 -0.525588 6 Li s 73 -0.417103 5 Li s - 131 -0.413472 7 Li s 69 -0.387299 5 Li s - 10 0.382743 1 Li s 127 -0.378731 7 Li s - 6 0.265636 1 Li s 94 -0.243567 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.209186D-01 - MO Center= -3.0D-01, -1.8D+00, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.508231 6 Li s 102 0.270887 6 Li s - 100 -0.261031 6 Li py 33 -0.255679 2 H s - 53 -0.256320 4 H s 73 -0.208669 5 Li s - 131 -0.196210 7 Li s 8 -0.166389 1 Li py - 43 -0.154458 3 H s 14 0.153102 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169978D-01 - MO Center= 3.8D-01, -6.9D-01, 3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.402486 6 Li s 73 -0.565558 5 Li s - 131 -0.512421 7 Li s 98 0.414509 6 Li s - 94 0.310155 6 Li s 10 0.257305 1 Li s - 33 -0.253206 2 H s 53 -0.231433 4 H s - 101 0.207407 6 Li pz 99 0.196769 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139195D-01 - MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.624237 7 Li s 73 1.614912 5 Li s - 17 0.704788 1 Li pz 15 -0.695758 1 Li px - 53 -0.403934 4 H s 33 0.384564 2 H s - 130 -0.336205 7 Li pz 70 0.332434 5 Li px - 99 0.322608 6 Li px 101 -0.320377 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.837305D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.393698 7 Li py 71 0.391496 5 Li py - 131 -0.269796 7 Li s 73 0.261850 5 Li s - 125 -0.195082 7 Li py 67 0.193684 5 Li py - 133 -0.191951 7 Li py 75 0.187621 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.578750D-02 - MO Center= 2.2D-01, -2.9D-01, 2.4D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064195 2 H s 53 1.045971 4 H s - 14 -0.872461 1 Li s 10 0.782592 1 Li s - 43 -0.700339 3 H s 98 -0.673012 6 Li s - 150 0.635920 8 H s 100 0.581227 6 Li py - 99 0.540782 6 Li px 101 0.536559 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.355088D-02 - MO Center= 6.8D-01, -7.8D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.535456 1 Li s 98 1.297471 6 Li s - 73 -0.943229 5 Li s 100 -0.942784 6 Li py - 131 -0.912935 7 Li s 102 -0.832153 6 Li s - 104 -0.666554 6 Li py 16 0.563702 1 Li py - 10 -0.534214 1 Li s 53 -0.490002 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.879546D-02 - MO Center= 7.2D-01, -7.3D-01, 7.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.466268 5 Li s 131 -2.328324 7 Li s - 33 -1.730879 2 H s 53 1.735617 4 H s - 15 -1.019818 1 Li px 17 1.011710 1 Li pz - 105 0.757721 6 Li pz 101 0.742265 6 Li pz - 103 -0.731827 6 Li px 99 -0.713275 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.857181D-02 - MO Center= -4.5D-01, -6.2D-01, -4.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.055790 1 Li s 102 -2.286780 6 Li s - 73 -2.009574 5 Li s 131 -1.950926 7 Li s - 15 1.103404 1 Li px 17 1.070187 1 Li pz - 10 -1.008013 1 Li s 43 0.696235 3 H s - 150 -0.664998 8 H s 16 0.553162 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.185508D-02 - MO Center= -1.8D-01, -8.1D-01, -1.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.761696 6 Li s 73 -1.874313 5 Li s - 131 -1.860239 7 Li s 98 -1.136094 6 Li s - 76 -0.518068 5 Li pz 132 -0.515597 7 Li px - 103 -0.460962 6 Li px 105 -0.442198 6 Li pz - 53 0.376515 4 H s 33 0.370895 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.094968D-02 - MO Center= -1.2D+00, -9.1D-01, -9.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.851331 6 Li s 131 -1.865426 7 Li s - 73 -1.627073 5 Li s 98 1.299623 6 Li s - 10 -1.119140 1 Li s 150 -0.963643 8 H s - 127 0.926642 7 Li s 69 0.877201 5 Li s - 43 0.859053 3 H s 14 -0.827250 1 Li s - - Vector 21 Occ=0.000000D+00 E=-6.922252D-02 - MO Center= 2.4D-01, -1.4D+00, 2.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.844181 1 Li s 73 -2.321398 5 Li s - 131 -2.311103 7 Li s 98 -1.060077 6 Li s - 15 0.862684 1 Li px 17 0.836982 1 Li pz - 12 0.609133 1 Li py 16 0.580237 1 Li py - 133 -0.570376 7 Li py 75 -0.566279 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670527D-02 - MO Center= -2.2D+00, -2.3D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.571036 5 Li s 131 -6.503753 7 Li s - 17 2.017638 1 Li pz 15 -1.985126 1 Li px - 74 -1.018858 5 Li px 134 1.014667 7 Li pz - 69 -0.969563 5 Li s 127 0.950439 7 Li s - 76 0.498051 5 Li pz 132 -0.475834 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.396198D-02 - MO Center= -1.3D+00, -2.4D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.160649 1 Li py 14 -1.295877 1 Li s - 98 -1.111365 6 Li s 102 1.113035 6 Li s - 75 -0.899685 5 Li py 133 -0.882478 7 Li py - 15 -0.860245 1 Li px 17 -0.827140 1 Li pz - 53 0.771734 4 H s 33 0.760711 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.179016D-02 - MO Center= -6.2D-01, -1.5D+00, -3.7D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.648800 5 Li s 131 -5.490210 7 Li s - 15 -1.639473 1 Li px 17 1.555183 1 Li pz - 105 1.546523 6 Li pz 103 -1.519681 6 Li px - 76 1.222103 5 Li pz 132 -1.148161 7 Li px - 13 -1.071105 1 Li pz 11 1.026207 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.076476D-02 - MO Center= -2.0D+00, -2.1D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.217886 1 Li s 10 2.004355 1 Li s - 17 1.193767 1 Li pz 15 1.102820 1 Li px - 131 -0.971350 7 Li s 69 -0.911648 5 Li s - 127 -0.851920 7 Li s 132 -0.847421 7 Li px - 102 -0.822979 6 Li s 98 0.815742 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536355D-02 - MO Center= -7.2D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.543123 7 Li s 73 1.512310 5 Li s - 133 -1.019374 7 Li py 75 0.996186 5 Li py - 17 0.848102 1 Li pz 15 -0.837629 1 Li px - 134 0.658296 7 Li pz 74 -0.650257 5 Li px - 71 -0.270907 5 Li py 129 0.269969 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.196154D-02 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.380663 7 Li s 73 13.233931 5 Li s - 105 3.719322 6 Li pz 103 -3.641497 6 Li px - 76 3.599641 5 Li pz 132 -3.582937 7 Li px - 69 2.441095 5 Li s 127 -2.419475 7 Li s - 134 1.806339 7 Li pz 13 1.723509 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.058757D-02 - MO Center= 1.6D+00, 1.7D-01, 1.6D+00, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.423609 6 Li s 73 -2.810293 5 Li s - 131 -2.637370 7 Li s 14 1.792457 1 Li s - 150 1.412028 8 H s 104 1.386057 6 Li py - 105 -1.329494 6 Li pz 103 -1.307002 6 Li px - 100 -1.229256 6 Li py 43 -1.047222 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.795277D-02 - MO Center= -1.6D+00, 6.6D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.530647 1 Li s 102 -30.402644 6 Li s - 15 5.096753 1 Li px 17 4.997700 1 Li pz - 103 4.575101 6 Li px 105 4.435447 6 Li pz - 16 3.992929 1 Li py 73 -2.688174 5 Li s - 43 -2.451987 3 H s 131 -2.338875 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.304108D-02 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.941557 1 Li s 131 -12.925845 7 Li s - 73 -12.591910 5 Li s 102 -12.530106 6 Li s - 134 3.833863 7 Li pz 74 3.750270 5 Li px - 10 2.556604 1 Li s 103 2.029472 6 Li px - 105 1.982765 6 Li pz 17 1.525511 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.050638D-02 - MO Center= 7.0D-01, -5.5D-01, 7.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.498777 1 Li s 102 -27.896455 6 Li s - 98 -5.894432 6 Li s 15 5.517252 1 Li px - 17 5.296900 1 Li pz 103 4.411235 6 Li px - 105 4.378061 6 Li pz 73 -4.286022 5 Li s - 131 -4.009578 7 Li s 104 3.601783 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.988505D-02 - MO Center= 2.4D-01, -1.4D+00, 3.2D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.849540 6 Li s 131 -13.804251 7 Li s - 73 -13.148862 5 Li s 14 8.647900 1 Li s - 132 -4.012386 7 Li px 76 -3.916765 5 Li pz - 98 2.076401 6 Li s 103 -1.728830 6 Li px - 105 -1.633588 6 Li pz 104 -1.429871 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.577099D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.667793 1 Li s 102 -6.079448 6 Li s - 16 -3.294189 1 Li py 75 2.464891 5 Li py - 133 2.433492 7 Li py 15 2.307468 1 Li px - 17 1.870083 1 Li pz 73 -1.198057 5 Li s - 98 -1.094541 6 Li s 12 1.069382 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.503818D-02 - MO Center= -3.5D-01, -1.4D+00, -3.6D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 71.494876 5 Li s 131 -70.508920 7 Li s - 17 32.557800 1 Li pz 15 -32.037293 1 Li px - 74 -11.003045 5 Li px 134 10.976562 7 Li pz - 76 7.921851 5 Li pz 132 -7.643442 7 Li px - 105 3.993606 6 Li pz 103 -3.914334 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.434411D-02 - MO Center= -4.0D-01, -1.6D+00, -4.4D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 41.125144 5 Li s 131 -40.703142 7 Li s - 17 18.134075 1 Li pz 15 -17.919619 1 Li px - 134 7.127737 7 Li pz 74 -7.033640 5 Li px - 76 5.799493 5 Li pz 132 -5.621042 7 Li px - 13 2.244603 1 Li pz 33 -2.243237 2 H s - - Vector 36 Occ=0.000000D+00 E=-3.218788D-02 - MO Center= -9.0D-01, -1.8D+00, -8.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.927657 1 Li s 131 -28.997750 7 Li s - 73 -28.669861 5 Li s 102 21.315426 6 Li s - 134 6.521931 7 Li pz 74 6.340425 5 Li px - 76 -6.142061 5 Li pz 132 -6.041065 7 Li px - 103 -3.304494 6 Li px 105 -3.284708 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.958823D-02 - MO Center= -3.2D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.196034 5 Li s 131 -62.322929 7 Li s - 17 34.989873 1 Li pz 15 -34.252407 1 Li px - 74 -13.682529 5 Li px 134 13.643251 7 Li pz - 76 4.376009 5 Li pz 103 4.108616 6 Li px - 132 -4.109683 7 Li px 105 -3.890966 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.825067D-02 - MO Center= 2.3D+00, -9.3D-02, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.362302 6 Li s 14 -15.991158 1 Li s - 98 -6.598065 6 Li s 131 -5.476809 7 Li s - 33 5.437207 2 H s 53 5.457636 4 H s - 105 -5.002171 6 Li pz 103 -4.861328 6 Li px - 104 -3.316935 6 Li py 15 -2.998479 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.669960D-02 - MO Center= -2.0D-01, -1.7D+00, -1.8D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 30.018104 1 Li s 73 -10.512507 5 Li s - 102 -9.384585 6 Li s 131 -9.284714 7 Li s - 10 -7.223369 1 Li s 15 3.555041 1 Li px - 17 2.827813 1 Li pz 98 2.381567 6 Li s - 74 2.355314 5 Li px 76 -2.344006 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.623009D-02 - MO Center= -6.6D-01, -1.6D+00, -7.9D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.247589 5 Li s 127 -7.140189 7 Li s - 13 4.766790 1 Li pz 11 -4.730313 1 Li px - 70 -3.076704 5 Li px 130 3.076627 7 Li pz - 17 2.703683 1 Li pz 15 -2.628167 1 Li px - 72 2.630795 5 Li pz 128 -2.558353 7 Li px - - Vector 41 Occ=0.000000D+00 E=-8.057657D-03 - MO Center= -4.1D-02, -6.0D-01, -6.0D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.577617 1 Li s 73 -10.539346 5 Li s - 131 -9.796196 7 Li s 102 9.327989 6 Li s - 98 4.477122 6 Li s 10 -3.331771 1 Li s - 76 -2.507640 5 Li pz 132 -2.415596 7 Li px - 53 -2.395135 4 H s 33 -2.369662 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.729879D-03 - MO Center= -1.1D-01, -1.1D+00, -8.4D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.273041 6 Li s 14 -1.229852 1 Li s - 100 -0.941134 6 Li py 131 -0.910545 7 Li s - 73 -0.896919 5 Li s 96 0.773507 6 Li py - 12 -0.730266 1 Li py 103 -0.678889 6 Li px - 104 0.671930 6 Li py 105 -0.664392 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.928131D-03 - MO Center= -7.1D-01, -1.5D+00, -6.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.664239 6 Li s 14 -8.980287 1 Li s - 98 -7.671884 6 Li s 33 3.078452 2 H s - 53 3.057743 4 H s 73 -2.606956 5 Li s - 131 -2.374075 7 Li s 103 -2.345092 6 Li px - 105 -2.315039 6 Li pz 72 1.673974 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.367089D-02 - MO Center= 2.0D-01, 8.7D-01, 2.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -31.535267 6 Li s 14 30.691465 1 Li s - 103 5.429912 6 Li px 105 5.310871 6 Li pz - 17 4.723829 1 Li pz 15 4.426679 1 Li px - 16 2.493226 1 Li py 69 2.476011 5 Li s - 127 2.461028 7 Li s 43 1.779674 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.507065D-02 - MO Center= -8.7D-01, -1.8D+00, -8.5D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.456501 7 Li s 73 -19.555528 5 Li s - 17 -14.816517 1 Li pz 15 14.107846 1 Li px - 134 -5.056100 7 Li pz 74 4.676728 5 Li px - 105 3.419290 6 Li pz 103 -3.204785 6 Li px - 13 2.880546 1 Li pz 11 -2.407004 1 Li px - - Vector 46 Occ=0.000000D+00 E= 1.577848D-02 - MO Center= 3.4D-02, -2.4D-01, -7.6D-03, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.171331 1 Li s 73 -16.841398 5 Li s - 131 -12.502306 7 Li s 102 6.178599 6 Li s - 10 -5.885858 1 Li s 98 5.193555 6 Li s - 15 3.692945 1 Li px 76 -3.320528 5 Li pz - 132 -3.232019 7 Li px 101 -2.467536 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.621169D-02 - MO Center= -8.5D-01, -1.5D+00, -7.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.985089 5 Li s 129 -1.409654 7 Li py - 71 1.361993 5 Li py 15 -1.033277 1 Li px - 133 0.985083 7 Li py 131 -0.953320 7 Li s - 125 0.915556 7 Li py 17 0.902330 1 Li pz - 75 -0.887721 5 Li py 67 -0.878850 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.580620D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.120072 6 Li s 14 -15.724840 1 Li s - 131 -8.578591 7 Li s 73 -8.400628 5 Li s - 98 -7.371051 6 Li s 10 6.750082 1 Li s - 103 -4.606002 6 Li px 105 -4.522407 6 Li pz - 15 -3.405021 1 Li px 17 -3.264490 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.772422D-02 - MO Center= 1.1D-02, -1.3D+00, -6.2D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.714789 6 Li s 131 -5.382570 7 Li s - 73 -5.333284 5 Li s 14 -2.516444 1 Li s - 104 -1.881157 6 Li py 103 -1.800400 6 Li px - 105 -1.739744 6 Li pz 132 -1.489006 7 Li px - 76 -1.477012 5 Li pz 100 1.422888 6 Li py - - Vector 50 Occ=0.000000D+00 E= 2.802709D-02 - MO Center= -6.1D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.904568 7 Li s 73 12.561881 5 Li s - 15 -6.965806 1 Li px 17 6.994409 1 Li pz - 134 3.427365 7 Li pz 74 -3.356811 5 Li px - 11 2.317612 1 Li px 13 -2.304984 1 Li pz - 127 2.211324 7 Li s 69 -2.111395 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.830762D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.150035 5 Li s 131 -37.588617 7 Li s - 17 15.798783 1 Li pz 15 -15.587657 1 Li px - 69 -9.801540 5 Li s 127 9.716993 7 Li s - 74 -6.079883 5 Li px 134 6.097464 7 Li pz - 13 -5.135212 1 Li pz 76 5.139702 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.324196D-02 - MO Center= -1.6D+00, -2.3D+00, -1.6D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.200570 1 Li s 73 -16.880669 5 Li s - 131 -16.678536 7 Li s 10 -5.770169 1 Li s - 98 -4.054239 6 Li s 74 3.862991 5 Li px - 134 3.876617 7 Li pz 127 3.819839 7 Li s - 69 3.794952 5 Li s 76 -2.867644 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.406587D-02 - MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.885501 1 Li s 12 -2.445546 1 Li py - 131 -2.257104 7 Li s 73 -2.208326 5 Li s - 16 2.134438 1 Li py 102 1.601199 6 Li s - 8 1.338442 1 Li py 75 -0.928147 5 Li py - 133 -0.922321 7 Li py 100 0.905673 6 Li py - - Vector 54 Occ=0.000000D+00 E= 5.519551D-02 - MO Center= -3.0D-01, -1.6D+00, -2.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.529382 5 Li s 131 -17.280494 7 Li s - 33 9.714961 2 H s 53 -9.461217 4 H s - 17 9.267677 1 Li pz 15 -9.120496 1 Li px - 74 -2.720023 5 Li px 134 2.696026 7 Li pz - 127 -2.023798 7 Li s 13 -1.961695 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.842308D-02 - MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.623848 7 Li s 73 -2.294431 5 Li s - 53 1.451453 4 H s 17 -1.356380 1 Li pz - 15 1.340700 1 Li px 33 -0.693513 2 H s - 142 -0.645357 7 Li dxy 87 0.637022 5 Li dyz - 116 -0.576707 6 Li dyz 113 0.558349 6 Li dxy - - Vector 56 Occ=0.000000D+00 E= 6.436018D-02 - MO Center= 1.4D-01, -8.7D-01, 2.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.865169 2 H s 53 9.893471 4 H s - 98 -9.733831 6 Li s 10 7.174154 1 Li s - 14 -7.150713 1 Li s 127 -5.121649 7 Li s - 131 5.087974 7 Li s 69 -4.728622 5 Li s - 73 4.674153 5 Li s 99 2.639533 6 Li px - - Vector 57 Occ=0.000000D+00 E= 7.421845D-02 - MO Center= -3.5D-01, 6.7D-01, -4.3D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.642575 1 Li s 53 -4.594789 4 H s - 33 -3.958084 2 H s 14 -2.843602 1 Li s - 13 2.762236 1 Li pz 131 2.757336 7 Li s - 69 2.484808 5 Li s 150 2.387482 8 H s - 43 -2.349216 3 H s 42 1.609240 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.492419D-02 - MO Center= -6.5D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.037104 5 Li s 69 6.912483 5 Li s - 127 -6.843023 7 Li s 131 6.102232 7 Li s - 11 -5.179513 1 Li px 13 4.534084 1 Li pz - 15 2.848120 1 Li px 70 -2.727843 5 Li px - 17 -2.611601 1 Li pz 130 2.543294 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.886181D-02 - MO Center= 2.3D-01, 8.7D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.161680 6 Li s 33 7.618900 2 H s - 53 7.451350 4 H s 73 -3.462497 5 Li s - 131 -3.302088 7 Li s 10 -3.265872 1 Li s - 98 -2.917442 6 Li s 43 -2.779630 3 H s - 127 -2.594996 7 Li s 14 -2.450016 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.017895D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.122966 2 H s 53 -11.030852 4 H s - 69 9.365465 5 Li s 127 -9.279644 7 Li s - 13 4.560225 1 Li pz 11 -4.524203 1 Li px - 97 -2.480769 6 Li pz 95 2.467166 6 Li px - 130 2.226248 7 Li pz 70 -2.211032 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.903765D-02 - MO Center= -7.5D-01, -1.5D+00, -4.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.767561 6 Li s 145 -0.668007 7 Li dyz - 84 0.632564 5 Li dxy 25 -0.525368 1 Li dxy - 28 0.411958 1 Li dyz 150 -0.411083 8 H s - 113 0.406078 6 Li dxy 73 -0.353914 5 Li s - 144 -0.319696 7 Li dyy 43 0.315275 3 H s - - Vector 62 Occ=0.000000D+00 E= 9.975673D-02 - MO Center= 1.1D-01, -4.9D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.814249 6 Li s 150 -1.850021 8 H s - 131 -1.559276 7 Li s 73 -1.521625 5 Li s - 43 1.396378 3 H s 149 1.039337 8 H s - 10 -0.999436 1 Li s 42 -0.800391 3 H s - 98 0.797869 6 Li s 12 -0.671772 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250037D-01 - MO Center= -4.6D-02, -1.3D+00, -9.0D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.874819 4 H s 33 5.738803 2 H s - 10 -2.592591 1 Li s 94 -2.430669 6 Li s - 102 -2.302553 6 Li s 98 -1.976569 6 Li s - 97 1.633222 6 Li pz 95 1.609205 6 Li px - 68 -1.595520 5 Li pz 124 -1.544784 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289616D-01 - MO Center= -3.7D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.534220 2 H s 53 -6.444614 4 H s - 97 -1.454751 6 Li pz 95 1.440849 6 Li px - 13 -1.392328 1 Li pz 11 1.329337 1 Li px - 123 -1.269298 7 Li s 65 1.250401 5 Li s - 124 -1.200015 7 Li px 68 1.192865 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421956D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.751129 1 Li s 53 2.997672 4 H s - 33 2.855470 2 H s 10 -2.026454 1 Li s - 102 -1.706359 6 Li s 131 -0.964291 7 Li s - 98 -0.934350 6 Li s 73 -0.882058 5 Li s - 84 -0.713245 5 Li dxy 11 -0.709308 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.525544D-01 - MO Center= -6.6D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.401575 6 Li s 73 -1.198790 5 Li s - 131 -1.170338 7 Li s 14 -0.896346 1 Li s - 84 -0.838213 5 Li dxy 145 -0.830463 7 Li dyz - 103 -0.527497 6 Li px 105 -0.519469 6 Li pz - 86 -0.398209 5 Li dyy 144 -0.395695 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.772738D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.702098 6 Li s 87 -0.925537 5 Li dyz - 142 -0.914068 7 Li dxy 73 -0.896273 5 Li s - 131 -0.877367 7 Li s 14 -0.806113 1 Li s - 145 0.724630 7 Li dyz 84 0.711964 5 Li dxy - 113 -0.434011 6 Li dxy 71 -0.422388 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870487D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.034810 6 Li dyz 113 1.005707 6 Li dxy - 87 -0.656043 5 Li dyz 142 0.649916 7 Li dxy - 85 0.319573 5 Li dxz 86 -0.316539 5 Li dyy - 143 -0.311939 7 Li dxz 144 0.309769 7 Li dyy - 112 -0.305981 6 Li dxx 117 0.301783 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.001901D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.235120 7 Li s 69 2.194516 5 Li s - 53 -1.709754 4 H s 33 -1.700159 2 H s - 94 1.495639 6 Li s 14 -1.202301 1 Li s - 143 -1.077775 7 Li dxz 85 -1.050471 5 Li dxz - 10 -0.957768 1 Li s 95 -0.917848 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.136718D-01 - MO Center= -2.6D-01, -1.3D+00, -2.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.525806 2 H s 53 12.354502 4 H s - 98 -11.001020 6 Li s 14 -4.867988 1 Li s - 94 -3.881779 6 Li s 6 -2.998146 1 Li s - 102 2.958841 6 Li s 123 -2.585971 7 Li s - 65 -2.545830 5 Li s 69 -2.479398 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.235958D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.289957 1 Li s 98 -4.397574 6 Li s - 131 -2.652471 7 Li s 73 -2.293374 5 Li s - 32 1.521434 2 H s 33 1.507862 2 H s - 69 1.379454 5 Li s 52 1.361956 4 H s - 53 1.361399 4 H s 127 1.259139 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309558D-01 - MO Center= -6.0D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.464068 5 Li s 131 -9.142255 7 Li s - 17 5.659232 1 Li pz 15 -5.628016 1 Li px - 74 -1.844071 5 Li px 134 1.810859 7 Li pz - 127 -1.450406 7 Li s 69 1.412616 5 Li s - 52 -1.305615 4 H s 32 1.181632 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413435D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.217674 4 H s 33 5.151293 2 H s - 69 2.402571 5 Li s 127 -2.387867 7 Li s - 32 1.518334 2 H s 52 -1.462280 4 H s - 97 -1.183718 6 Li pz 95 1.137636 6 Li px - 72 1.107657 5 Li pz 128 -1.106858 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.658326D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.243038 6 Li s 14 -1.256648 1 Li s - 113 -1.069519 6 Li dxy 116 -1.074227 6 Li dyz - 25 -1.001905 1 Li dxy 28 -0.949325 1 Li dyz - 27 -0.833676 1 Li dyy 26 0.823607 1 Li dxz - 115 -0.739733 6 Li dyy 33 -0.619495 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.761316D-01 - MO Center= -9.1D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.092187 2 H s 53 -2.093765 4 H s - 32 1.332042 2 H s 52 -1.306858 4 H s - 28 1.198892 1 Li dyz 25 -1.185713 1 Li dxy - 145 1.005003 7 Li dyz 84 -0.993224 5 Li dxy - 87 0.868110 5 Li dyz 142 -0.847320 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787850D-01 - MO Center= -6.8D-01, -1.5D+00, -6.7D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.241397 4 H s 33 8.089139 2 H s - 52 -5.137861 4 H s 32 5.032967 2 H s - 97 -3.018614 6 Li pz 95 2.760422 6 Li px - 131 -2.498812 7 Li s 68 2.412704 5 Li pz - 124 -2.338540 7 Li px 73 2.326776 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.882869D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.976704 2 H s 53 5.910974 4 H s - 32 4.951791 2 H s 52 4.860252 4 H s - 10 -4.672866 1 Li s 94 -4.459931 6 Li s - 123 -3.020289 7 Li s 65 -2.932694 5 Li s - 124 -2.813712 7 Li px 68 -2.759752 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.988909D-01 - MO Center= -8.5D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.225698 1 Li s 102 -12.034729 6 Li s - 10 -4.875165 1 Li s 6 -4.596985 1 Li s - 94 4.510413 6 Li s 7 -3.955759 1 Li px - 95 -3.853680 6 Li px 9 -3.738976 1 Li pz - 97 -3.733259 6 Li pz 73 -3.159360 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157405D-01 - MO Center= -5.4D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.237728 4 H s 33 10.170295 2 H s - 69 6.640828 5 Li s 127 -6.635051 7 Li s - 52 -5.305276 4 H s 32 5.233323 2 H s - 123 -4.210414 7 Li s 65 4.188913 5 Li s - 68 3.724007 5 Li pz 97 -3.710561 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.427351D-01 - MO Center= -2.8D-01, -2.7D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.509449 1 Li s 73 -5.271313 5 Li s - 131 -5.153963 7 Li s 65 3.497851 5 Li s - 123 3.394573 7 Li s 53 -3.080684 4 H s - 69 2.979726 5 Li s 33 -2.954216 2 H s - 127 2.874054 7 Li s 10 -2.763800 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.576201D-01 - MO Center= -1.4D-01, 3.4D-01, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.261178 6 Li s 73 -4.850595 5 Li s - 131 -4.607613 7 Li s 33 -2.439665 2 H s - 53 -2.346547 4 H s 10 -2.132922 1 Li s - 6 -1.785898 1 Li s 94 -1.771893 6 Li s - 14 1.739741 1 Li s 127 1.707893 7 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648119D-01 - MO Center= -1.5D-01, 9.1D-01, -1.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.806475 6 Li s 131 -4.556499 7 Li s - 73 -4.402791 5 Li s 33 3.983618 2 H s - 53 3.985434 4 H s 14 -3.386099 1 Li s - 98 -2.463055 6 Li s 103 -2.089894 6 Li px - 105 -2.048413 6 Li pz 149 1.201703 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.746031D-01 - MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.258864 1 Li s 131 -3.346362 7 Li s - 73 -3.291683 5 Li s 94 -2.889386 6 Li s - 98 -1.840243 6 Li s 10 1.521522 1 Li s - 102 1.444353 6 Li s 115 1.331336 6 Li dyy - 66 -1.210548 5 Li px 126 -1.206881 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818921D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.359853 5 Li s 131 -12.331685 7 Li s - 33 5.615455 2 H s 53 -5.618853 4 H s - 17 5.335597 1 Li pz 15 -5.270606 1 Li px - 123 2.417004 7 Li s 65 -2.364674 5 Li s - 32 2.219207 2 H s 52 -2.185789 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880490D-01 - MO Center= 2.1D-01, -1.0D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.142073 6 Li s 96 1.051036 6 Li py - 92 -0.899447 6 Li py 100 -0.651313 6 Li py - 67 0.572643 5 Li py 125 0.570473 7 Li py - 63 -0.516123 5 Li py 121 -0.517449 7 Li py - 73 0.497522 5 Li s 97 -0.402838 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.901124D-01 - MO Center= -6.5D-01, -1.4D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.942670 6 Li s 14 -2.544463 1 Li s - 53 -1.315052 4 H s 94 -1.298043 6 Li s - 126 1.098163 7 Li pz 66 1.041487 5 Li px - 33 -1.006085 2 H s 17 -0.810838 1 Li pz - 15 -0.716280 1 Li px 115 0.698832 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935429D-01 - MO Center= 2.0D-01, -1.1D+00, -6.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.477370 2 H s 53 -2.269249 4 H s - 73 1.185270 5 Li s 131 -1.100435 7 Li s - 13 -0.949791 1 Li pz 11 0.849227 1 Li px - 51 -0.729257 4 H s 31 0.709931 2 H s - 88 0.711774 5 Li dzz 101 -0.705171 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096905D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.166181 7 Li py 121 -0.973326 7 Li py - 129 -0.830888 7 Li py 53 0.760425 4 H s - 97 0.681058 6 Li pz 92 0.654176 6 Li py - 96 -0.628035 6 Li py 100 0.625594 6 Li py - 95 0.595078 6 Li px 33 0.568674 2 H s - - Vector 89 Occ=0.000000D+00 E= 4.099584D-01 - MO Center= 1.1D+00, -1.5D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.268333 5 Li py 63 -1.029875 5 Li py - 71 -0.845649 5 Li py 33 0.635600 2 H s - 28 0.564996 1 Li dyz 95 0.537283 6 Li px - 68 -0.512327 5 Li pz 125 -0.510920 7 Li py - 92 0.439765 6 Li py 100 0.420037 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.137488D-01 - MO Center= 1.3D-01, -1.2D+00, 9.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.401260 2 H s 53 4.254007 4 H s - 26 3.119022 1 Li dxz 95 2.920686 6 Li px - 97 2.782042 6 Li pz 112 -2.541956 6 Li dxx - 9 2.523347 1 Li pz 7 2.504844 1 Li px - 117 -2.477043 6 Li dzz 102 -2.354147 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322484D-01 - MO Center= -1.9D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.875589 4 H s 33 5.470463 2 H s - 97 -3.216521 6 Li pz 95 2.989577 6 Li px - 52 -2.850750 4 H s 32 2.728104 2 H s - 69 2.575109 5 Li s 131 2.541818 7 Li s - 73 -2.526727 5 Li s 127 -2.487209 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.470897D-01 - MO Center= -4.9D-01, -7.9D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.886047 2 H s 53 6.556842 4 H s - 98 -4.208154 6 Li s 26 -4.003475 1 Li dxz - 68 -3.241153 5 Li pz 124 -3.243404 7 Li px - 88 -2.980420 5 Li dzz 141 -2.961203 7 Li dxx - 83 -2.630352 5 Li dxx 146 -2.640429 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530663D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.704610 1 Li py 33 -1.217407 2 H s - 4 -1.203153 1 Li py 53 -1.192605 4 H s - 12 -1.150452 1 Li py 98 0.809330 6 Li s - 16 0.734944 1 Li py 68 0.638475 5 Li pz - 124 0.633621 7 Li px 88 0.532845 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596531D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.421384 7 Li s 73 1.395128 5 Li s - 7 0.871338 1 Li px 9 -0.871577 1 Li pz - 52 -0.731048 4 H s 32 0.671086 2 H s - 13 0.400624 1 Li pz 49 0.401821 3 H pz - 156 0.399581 8 H pz 47 -0.395117 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.732945D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.083126 5 Li s 131 -7.000482 7 Li s - 52 5.314888 4 H s 32 -5.274904 2 H s - 69 -5.086316 5 Li s 53 5.052619 4 H s - 127 4.982493 7 Li s 33 -4.891255 2 H s - 9 4.204666 1 Li pz 7 -3.974314 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.904142D-01 - MO Center= -2.3D-01, -7.6D-02, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.263326 1 Li dxx 29 3.209434 1 Li dzz - 95 2.506926 6 Li px 7 2.466075 1 Li px - 97 2.285926 6 Li pz 102 2.179578 6 Li s - 9 2.161814 1 Li pz 6 -1.950703 1 Li s - 33 1.935186 2 H s 98 -1.892115 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.113425D-01 - MO Center= 4.7D-01, 2.1D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.494901 6 Li s 53 -5.294700 4 H s - 33 -5.059351 2 H s 94 2.473319 6 Li s - 99 -1.755647 6 Li px 68 1.725772 5 Li pz - 101 -1.726668 6 Li pz 124 1.687881 7 Li px - 88 1.615807 5 Li dzz 141 1.610785 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781609D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436830 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781052D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436803 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771948D+00 - MO Center= 8.6D-01, -7.0D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587387 6 Li s 90 0.434265 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751568D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587409 1 Li s 2 0.432849 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418176D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246529 3 H s 148 0.247085 8 H s - 102 0.203026 6 Li s 42 0.193246 3 H s - 149 0.184685 8 H s 40 0.182130 3 H s - 147 0.181904 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899118D-01 - MO Center= -1.0D-01, -1.3D+00, -8.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350110 2 H s 52 0.346266 4 H s - 31 0.166495 2 H s 51 0.164585 4 H s - 6 0.162626 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628865D-01 - MO Center= -7.7D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.373215 4 H s 32 0.369154 2 H s - 51 -0.186545 4 H s 31 0.184873 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580114D-01 - MO Center= -1.4D+00, -1.8D+00, -5.3D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.489872 7 Li s 123 0.447532 7 Li s - 69 0.428715 5 Li s 65 0.385715 5 Li s - 102 -0.324670 6 Li s 131 0.240427 7 Li s - 33 -0.228941 2 H s 53 -0.193004 4 H s - 124 -0.192958 7 Li px 68 -0.164586 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549842D-01 - MO Center= -4.7D-01, -1.7D+00, -1.3D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.548500 5 Li s 131 -0.514822 7 Li s - 65 0.444884 5 Li s 69 0.434109 5 Li s - 123 -0.385360 7 Li s 127 -0.368615 7 Li s - 53 -0.244077 4 H s 17 0.241721 1 Li pz - 15 -0.232647 1 Li px 68 -0.219738 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444318D-01 - MO Center= 1.5D+00, -4.8D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648367 6 Li s 14 -0.555926 1 Li s - 102 0.347569 6 Li s 94 0.322724 6 Li s - 6 -0.197387 1 Li s 10 -0.191182 1 Li s - 101 0.168505 6 Li pz 99 0.167076 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249859D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.520571 6 Li s 14 -0.409361 1 Li s - 100 0.327714 6 Li py 98 -0.320866 6 Li s - 53 0.212676 4 H s 33 0.208653 2 H s - 129 0.196523 7 Li py 71 0.190908 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.225566D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000877 1 Li s 10 0.947803 1 Li s - 73 -0.424015 5 Li s 131 -0.410187 7 Li s - 33 -0.230963 2 H s 53 -0.227741 4 H s - 6 0.184318 1 Li s 130 -0.179719 7 Li pz - 70 -0.177736 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081396D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.598058 2 H s 53 -0.586371 4 H s - 101 -0.461398 6 Li pz 99 0.454745 6 Li px - 73 -0.337628 5 Li s 131 0.333058 7 Li s - 70 0.308692 5 Li px 130 -0.308400 7 Li pz - 105 -0.199594 6 Li pz 103 0.195097 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036268D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.461863 7 Li py 71 0.457517 5 Li py - 131 -0.248432 7 Li s 73 0.236030 5 Li s - 125 -0.180541 7 Li py 67 0.179026 5 Li py - 70 -0.158218 5 Li px 130 0.156277 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.957405D-02 - MO Center= 1.4D-01, -6.2D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.373626 6 Li s 33 -1.484098 2 H s - 53 -1.487528 4 H s 14 -0.882576 1 Li s - 98 0.873405 6 Li s 100 -0.656615 6 Li py - 43 0.619685 3 H s 150 -0.572792 8 H s - 127 0.544270 7 Li s 69 0.532995 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.533463D-02 - MO Center= 4.8D-01, -8.8D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.515541 1 Li s 102 -1.093652 6 Li s - 98 1.022789 6 Li s 100 -0.968561 6 Li py - 12 0.382843 1 Li py 73 -0.365680 5 Li s - 131 -0.355132 7 Li s 104 -0.347426 6 Li py - 10 -0.342488 1 Li s 150 -0.297258 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.686544D-02 - MO Center= 4.1D-01, -8.8D-01, 3.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.547363 5 Li s 131 -2.224580 7 Li s - 33 1.480087 2 H s 53 -1.407603 4 H s - 15 -1.197197 1 Li px 17 1.126234 1 Li pz - 99 0.856996 6 Li px 101 -0.808117 6 Li pz - 74 -0.666691 5 Li px 134 0.634763 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.672816D-02 - MO Center= 1.1D-01, 1.3D-01, 1.4D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.731071 1 Li s 131 -2.797956 7 Li s - 73 -2.570953 5 Li s 43 1.048465 3 H s - 150 -1.032263 8 H s 17 0.776771 1 Li pz - 98 0.774916 6 Li s 53 -0.689961 4 H s - 15 0.661048 1 Li px 132 -0.618783 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.103618D-02 - MO Center= 4.1D-02, 3.9D-01, 2.8D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.987337 6 Li s 73 -1.524088 5 Li s - 131 -1.520300 7 Li s 14 0.727526 1 Li s - 12 -0.661084 1 Li py 98 -0.664297 6 Li s - 150 0.597569 8 H s 16 -0.503295 1 Li py - 76 -0.474657 5 Li pz 132 -0.474844 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.704618D-02 - MO Center= 9.8D-01, -3.2D-01, 9.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.090025 6 Li s 131 -0.995662 7 Li s - 73 -0.970293 5 Li s 12 0.922627 1 Li py - 98 -0.862312 6 Li s 150 0.774401 8 H s - 14 0.737265 1 Li s 43 -0.581626 3 H s - 16 0.523902 1 Li py 71 -0.458946 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.093874D-02 - MO Center= 7.8D-02, -1.4D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.212563 1 Li s 102 -3.531632 6 Li s - 33 -1.673373 2 H s 53 -1.676597 4 H s - 98 1.516055 6 Li s 43 -1.275539 3 H s - 150 1.045906 8 H s 103 0.778135 6 Li px - 105 0.772544 6 Li pz 15 0.731384 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596798D-02 - MO Center= 2.6D-01, -8.6D-01, 4.2D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.728483 7 Li s 73 7.636956 5 Li s - 103 -1.761786 6 Li px 105 1.765608 6 Li pz - 76 1.586088 5 Li pz 132 -1.588170 7 Li px - 69 1.527351 5 Li s 127 -1.505232 7 Li s - 17 1.430907 1 Li pz 15 -1.400542 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430086D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.235561 5 Li s 131 1.604913 7 Li s - 14 -1.503779 1 Li s 102 -1.330471 6 Li s - 15 -0.540305 1 Li px 127 -0.471577 7 Li s - 17 -0.368959 1 Li pz 33 0.346428 2 H s - 65 -0.345236 5 Li s 69 -0.342610 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963587D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.438565 7 Li s 73 9.375638 5 Li s - 15 -2.837734 1 Li px 17 2.823520 1 Li pz - 76 2.209701 5 Li pz 132 -2.192303 7 Li px - 127 -1.798106 7 Li s 69 1.759812 5 Li s - 134 1.623400 7 Li pz 74 -1.538561 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.910975D-02 - MO Center= -7.1D-01, -7.8D-01, -7.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.477699 1 Li s 102 -5.845054 6 Li s - 150 1.727417 8 H s 43 -1.631998 3 H s - 17 1.105119 1 Li pz 10 -1.057809 1 Li s - 15 0.960395 1 Li px 104 0.932460 6 Li py - 105 0.810677 6 Li pz 103 0.764969 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.647093D-02 - MO Center= -1.5D-01, -7.3D-01, -2.4D-03, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.856421 1 Li s 102 -9.449736 6 Li s - 131 -7.501027 7 Li s 73 -4.438146 5 Li s - 10 3.701591 1 Li s 17 2.685596 1 Li pz - 150 1.999243 8 H s 43 -1.863927 3 H s - 134 1.777748 7 Li pz 15 1.660155 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.604115D-02 - MO Center= 6.4D-01, -1.2D+00, 3.0D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.569694 5 Li s 131 -18.296375 7 Li s - 15 -6.602694 1 Li px 17 6.327509 1 Li pz - 74 -3.200905 5 Li px 134 2.928165 7 Li pz - 76 2.747634 5 Li pz 103 -2.577967 6 Li px - 132 -2.468934 7 Li px 105 2.446784 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.310007D-02 - MO Center= -8.5D-01, -1.3D+00, -7.6D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.175965 5 Li s 131 -7.128456 7 Li s - 15 -2.914117 1 Li px 17 2.870937 1 Li pz - 74 -1.667405 5 Li px 134 1.667782 7 Li pz - 133 -0.929212 7 Li py 75 0.888253 5 Li py - 76 0.643042 5 Li pz 132 -0.612805 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.140157D-02 - MO Center= -5.5D-01, 2.6D-01, -6.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.994592 1 Li s 102 -26.315252 6 Li s - 103 4.741248 6 Li px 105 4.653710 6 Li pz - 10 3.819425 1 Li s 15 3.431484 1 Li px - 17 3.359069 1 Li pz 16 3.144119 1 Li py - 98 -2.515934 6 Li s 11 1.489755 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.696181D-02 - MO Center= 3.9D-01, -3.9D-01, 3.8D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.455241 1 Li s 73 -10.870401 5 Li s - 131 -10.884515 7 Li s 102 -7.584885 6 Li s - 10 3.934845 1 Li s 15 2.267366 1 Li px - 17 2.256418 1 Li pz 76 -2.135685 5 Li pz - 132 -2.115167 7 Li px 103 1.986491 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.472927D-02 - MO Center= -5.8D-01, -2.7D+00, -5.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.625478 1 Li s 102 -27.435113 6 Li s - 98 -6.005249 6 Li s 15 4.420669 1 Li px - 17 4.188353 1 Li pz 103 3.669453 6 Li px - 105 3.607953 6 Li pz 104 3.522152 6 Li py - 16 2.568217 1 Li py 10 2.344486 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.239380D-02 - MO Center= -9.6D-01, -1.8D+00, -9.2D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.348129 6 Li s 73 -12.742411 5 Li s - 131 -12.537519 7 Li s 14 5.366621 1 Li s - 76 -4.473697 5 Li pz 132 -4.447765 7 Li px - 103 -2.810777 6 Li px 105 -2.744222 6 Li pz - 104 -1.974984 6 Li py 98 -1.277270 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.822415D-02 - MO Center= -6.8D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.928061 1 Li s 102 -7.890976 6 Li s - 16 -3.514267 1 Li py 17 2.587290 1 Li pz - 75 2.507716 5 Li py 133 2.505789 7 Li py - 15 2.483588 1 Li px 131 -1.616081 7 Li s - 103 1.488177 6 Li px 105 1.430610 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.753127D-02 - MO Center= 7.8D-01, -8.7D-01, 7.9D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.973114 7 Li s 73 7.789116 5 Li s - 17 6.720923 1 Li pz 15 -6.619513 1 Li px - 105 -4.746020 6 Li pz 103 4.676182 6 Li px - 134 4.183168 7 Li pz 74 -4.119621 5 Li px - 33 -1.613401 2 H s 53 1.554969 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.600906D-02 - MO Center= 1.4D+00, -5.6D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.508602 6 Li s 14 12.557627 1 Li s - 98 7.457437 6 Li s 33 -4.378775 2 H s - 73 4.255952 5 Li s 53 -4.107094 4 H s - 131 -3.972033 7 Li s 10 -3.676005 1 Li s - 105 3.605374 6 Li pz 103 3.050223 6 Li px - - Vector 36 Occ=0.000000D+00 E=-2.558158D-02 - MO Center= -1.5D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.812349 5 Li s 131 -51.858260 7 Li s - 15 -20.747323 1 Li px 17 20.850111 1 Li pz - 134 8.227708 7 Li pz 74 -8.074802 5 Li px - 76 7.932735 5 Li pz 132 -7.770179 7 Li px - 103 -3.646215 6 Li px 105 3.153319 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.376640D-02 - MO Center= -6.7D-02, -1.5D+00, -5.3D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.875511 1 Li s 73 -19.823777 5 Li s - 131 -19.166029 7 Li s 74 4.889624 5 Li px - 134 4.858924 7 Li pz 10 -4.149171 1 Li s - 102 -3.765141 6 Li s 76 -3.652095 5 Li pz - 132 -3.460038 7 Li px 15 2.386160 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.208648D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.289548 6 Li s 73 -18.092978 5 Li s - 131 -17.495504 7 Li s 14 10.381171 1 Li s - 74 4.531554 5 Li px 134 4.472675 7 Li pz - 103 -4.156672 6 Li px 105 -4.113206 6 Li pz - 17 -3.543029 1 Li pz 10 3.479073 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.823323D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.629836 5 Li s 131 -77.617382 7 Li s - 17 40.850292 1 Li pz 15 -40.231539 1 Li px - 74 -15.095710 5 Li px 134 15.051988 7 Li pz - 76 6.485312 5 Li pz 132 -6.159767 7 Li px - 75 -2.755319 5 Li py 133 2.679413 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.091290D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.484063 7 Li s 73 25.290937 5 Li s - 17 14.012498 1 Li pz 15 -13.730890 1 Li px - 69 6.027944 5 Li s 127 -5.918564 7 Li s - 13 4.709971 1 Li pz 11 -4.674901 1 Li px - 134 3.864232 7 Li pz 74 -3.772492 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.366701D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.358023 1 Li s 73 -14.943526 5 Li s - 131 -13.759516 7 Li s 98 5.971692 6 Li s - 10 -4.518782 1 Li s 102 -3.383361 6 Li s - 15 3.188656 1 Li px 74 3.010165 5 Li px - 76 -2.989474 5 Li pz 134 2.856252 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.805714D-04 - MO Center= -9.8D-02, -2.2D+00, -6.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.027998 1 Li s 73 -3.416783 5 Li s - 131 -3.121455 7 Li s 16 1.476664 1 Li py - 98 1.019368 6 Li s 12 -0.813471 1 Li py - 104 0.805376 6 Li py 102 -0.753773 6 Li s - 74 0.747078 5 Li px 134 0.696318 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.311887D-03 - MO Center= -8.9D-01, -8.5D-01, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.732222 1 Li s 102 -10.326214 6 Li s - 10 3.679429 1 Li s 98 2.459309 6 Li s - 33 -2.066670 2 H s 53 -2.057298 4 H s - 105 1.831528 6 Li pz 73 -1.772133 5 Li s - 103 1.769227 6 Li px 131 -1.696682 7 Li s - - Vector 44 Occ=0.000000D+00 E= 1.249350D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -1.383308 7 Li py 71 1.358688 5 Li py - 73 -1.214219 5 Li s 131 1.175243 7 Li s - 125 0.916252 7 Li py 67 -0.908502 5 Li py - 133 0.833739 7 Li py 75 -0.800662 5 Li py - 17 -0.784662 1 Li pz 15 0.718540 1 Li px - - Vector 45 Occ=0.000000D+00 E= 1.305898D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.447190 5 Li s 131 -16.391744 7 Li s - 17 12.896128 1 Li pz 15 -12.427814 1 Li px - 134 3.699638 7 Li pz 74 -3.670126 5 Li px - 103 3.370049 6 Li px 69 3.173508 5 Li s - 127 -3.123564 7 Li s 105 -3.103048 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.505210D-02 - MO Center= 1.1D-01, 2.3D-01, 1.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.059420 1 Li s 102 -19.039412 6 Li s - 73 -7.543604 5 Li s 131 -7.455149 7 Li s - 98 -4.495715 6 Li s 15 3.988299 1 Li px - 17 3.799808 1 Li pz 105 3.645413 6 Li pz - 103 3.606495 6 Li px 127 3.445703 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.824137D-02 - MO Center= 5.4D-02, 4.8D-01, 8.0D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.066394 6 Li s 131 -21.793835 7 Li s - 73 -21.248256 5 Li s 14 20.988434 1 Li s - 76 -4.548445 5 Li pz 132 -4.568258 7 Li px - 134 3.321344 7 Li pz 10 -3.274399 1 Li s - 103 -3.217689 6 Li px 74 3.169404 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.151414D-02 - MO Center= -6.5D-01, -1.5D+00, -7.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.940455 6 Li s 14 -31.877756 1 Li s - 98 -8.605181 6 Li s 103 -6.349715 6 Li px - 105 -6.375148 6 Li pz 10 5.829164 1 Li s - 73 -5.399014 5 Li s 15 -5.177673 1 Li px - 17 -5.133455 1 Li pz 131 -5.072057 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.688484D-02 - MO Center= 1.7D-01, -1.5D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.645777 6 Li s 131 -7.127629 7 Li s - 73 -6.211725 5 Li s 104 -2.082497 6 Li py - 103 -2.039543 6 Li px 105 -1.964472 6 Li pz - 132 -1.852134 7 Li px 14 -1.800871 1 Li s - 76 -1.747807 5 Li pz 16 -1.462700 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.947092D-02 - MO Center= -4.2D-01, -1.5D+00, -4.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.155672 5 Li s 131 -24.597597 7 Li s - 17 9.130816 1 Li pz 15 -9.071156 1 Li px - 69 -4.947147 5 Li s 127 4.901301 7 Li s - 76 4.113060 5 Li pz 132 -3.965601 7 Li px - 103 -3.012638 6 Li px 105 3.017415 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.163257D-02 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.477143 5 Li s 131 -45.922689 7 Li s - 17 22.560294 1 Li pz 15 -22.241503 1 Li px - 74 -8.676272 5 Li px 134 8.698937 7 Li pz - 69 -7.963791 5 Li s 127 7.933581 7 Li s - 13 -6.507205 1 Li pz 11 6.444317 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.121081D-02 - MO Center= -6.6D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.339063 1 Li py 16 -2.083134 1 Li py - 8 -1.254035 1 Li py 14 0.880722 1 Li s - 75 0.883793 5 Li py 133 0.874887 7 Li py - 100 -0.857276 6 Li py 71 -0.833322 5 Li py - 129 -0.822977 7 Li py 11 -0.662967 1 Li px - - Vector 53 Occ=0.000000D+00 E= 4.428134D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.040817 1 Li s 73 -14.451235 5 Li s - 131 -13.920791 7 Li s 10 -5.167990 1 Li s - 98 -4.968329 6 Li s 74 3.570368 5 Li px - 134 3.510229 7 Li pz 33 3.420915 2 H s - 53 3.388340 4 H s 69 2.757738 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.346206D-02 - MO Center= -2.5D-01, -1.5D+00, -1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.460107 2 H s 73 2.263127 5 Li s - 131 -1.570793 7 Li s 53 -1.320707 4 H s - 127 -1.237826 7 Li s 17 1.092016 1 Li pz - 15 -1.061394 1 Li px 69 0.707342 5 Li s - 87 0.698913 5 Li dyz 142 -0.701869 7 Li dxy - - Vector 55 Occ=0.000000D+00 E= 5.714213D-02 - MO Center= -5.2D-02, -1.2D+00, 1.5D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.231163 6 Li s 33 -9.210559 2 H s - 53 -8.948503 4 H s 10 -8.430149 1 Li s - 14 7.834749 1 Li s 73 -5.418343 5 Li s - 131 -5.080363 7 Li s 127 4.750206 7 Li s - 69 4.525962 5 Li s 99 -2.756418 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.011359D-02 - MO Center= -3.5D-01, -1.3D+00, -4.6D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.571676 4 H s 131 -11.538805 7 Li s - 73 11.396410 5 Li s 33 11.186179 2 H s - 17 7.010977 1 Li pz 15 -6.913447 1 Li px - 69 6.467723 5 Li s 127 -6.233661 7 Li s - 72 2.500283 5 Li pz 128 -2.410392 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.121035D-02 - MO Center= -4.0D-01, -2.9D-02, -3.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.550396 2 H s 53 7.491189 4 H s - 10 -3.654737 1 Li s 14 2.967820 1 Li s - 69 -2.462897 5 Li s 127 -2.443363 7 Li s - 150 -1.942080 8 H s 43 1.923233 3 H s - 13 -1.740262 1 Li pz 11 -1.703288 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.676187D-02 - MO Center= 3.7D-01, 1.3D+00, 3.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.949359 6 Li s 33 6.805292 2 H s - 53 6.556389 4 H s 131 -3.907469 7 Li s - 73 -3.721581 5 Li s 43 -2.994358 3 H s - 10 -2.701272 1 Li s 98 -2.528955 6 Li s - 150 2.441661 8 H s 127 -2.418314 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.415556D-02 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.058137 4 H s 33 6.935647 2 H s - 73 5.658814 5 Li s 131 -5.472236 7 Li s - 17 2.765888 1 Li pz 15 -2.729912 1 Li px - 68 1.521206 5 Li pz 124 -1.519834 7 Li px - 65 1.499362 5 Li s 97 -1.506094 6 Li pz - - Vector 60 Occ=0.000000D+00 E= 9.189659D-02 - MO Center= -3.2D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.229182 5 Li s 127 -10.080180 7 Li s - 33 7.390016 2 H s 53 -7.414176 4 H s - 13 6.253795 1 Li pz 11 -6.192987 1 Li px - 73 -5.495042 5 Li s 131 5.221574 7 Li s - 70 -3.006192 5 Li px 130 3.000672 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.410857D-02 - MO Center= -3.2D-02, 1.7D-01, -4.2D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.600636 6 Li s 150 -2.446325 8 H s - 43 1.988555 3 H s 131 -1.837317 7 Li s - 98 1.481958 6 Li s 73 -1.414279 5 Li s - 149 1.418844 8 H s 42 -1.196426 3 H s - 33 -1.145425 2 H s 10 -1.017709 1 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007571D-01 - MO Center= -7.7D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761421 7 Li dyz 84 0.744922 5 Li dxy - 28 0.375205 1 Li dyz 25 -0.370414 1 Li dxy - 143 0.318717 7 Li dxz 144 -0.317479 7 Li dyy - 86 0.307986 5 Li dyy 85 -0.300566 5 Li dxz - 113 0.272903 6 Li dxy 116 -0.270298 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.260863D-01 - MO Center= 5.8D-02, -1.2D+00, 2.9D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.927207 4 H s 33 -3.906858 2 H s - 10 3.714071 1 Li s 94 1.969340 6 Li s - 102 1.818376 6 Li s 14 -1.467485 1 Li s - 95 -1.430465 6 Li px 97 -1.435787 6 Li pz - 68 1.216413 5 Li pz 124 1.182377 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337883D-01 - MO Center= -6.2D-01, -1.5D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.433438 4 H s 33 4.125876 2 H s - 11 2.624038 1 Li px 13 -2.613867 1 Li pz - 127 2.225646 7 Li s 69 -2.195208 5 Li s - 130 -1.098259 7 Li pz 70 1.086357 5 Li px - 65 1.020386 5 Li s 73 -0.980779 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401122D-01 - MO Center= -6.4D-01, -1.7D+00, -9.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.935585 2 H s 53 3.745055 4 H s - 10 -2.252544 1 Li s 14 1.477285 1 Li s - 98 -1.040366 6 Li s 94 -1.010671 6 Li s - 13 -0.995591 1 Li pz 69 -0.951415 5 Li s - 102 -0.916070 6 Li s 84 -0.834219 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.438290D-01 - MO Center= -7.4D-01, -1.6D+00, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.822979 6 Li s 73 -1.366774 5 Li s - 131 -1.341861 7 Li s 14 -0.980730 1 Li s - 84 -0.744418 5 Li dxy 145 -0.735755 7 Li dyz - 103 -0.590717 6 Li px 105 -0.581752 6 Li pz - 33 -0.531622 2 H s 53 -0.527512 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.671297D-01 - MO Center= -4.6D-01, -1.5D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.369499 6 Li s 87 -0.890564 5 Li dyz - 142 -0.877625 7 Li dxy 73 -0.847250 5 Li s - 131 -0.831426 7 Li s 145 0.765628 7 Li dyz - 84 0.751809 5 Li dxy 14 -0.575695 1 Li s - 43 -0.430239 3 H s 113 -0.401076 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.833820D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064797 6 Li dyz 113 1.043408 6 Li dxy - 87 -0.658749 5 Li dyz 142 0.649685 7 Li dxy - 112 -0.324653 6 Li dxx 117 0.317069 6 Li dzz - 85 0.291713 5 Li dxz 86 -0.289535 5 Li dyy - 144 0.289502 7 Li dyy 143 -0.278458 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981340D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.458099 6 Li s 33 -2.459118 2 H s - 53 -2.404344 4 H s 102 -1.658816 6 Li s - 127 -1.516017 7 Li s 69 -1.476901 5 Li s - 99 -1.333218 6 Li px 101 -1.307079 6 Li pz - 14 1.249774 1 Li s 85 1.127295 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140949D-01 - MO Center= -2.7D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.338168 2 H s 53 12.135243 4 H s - 98 -9.229625 6 Li s 14 -5.493340 1 Li s - 94 -3.934440 6 Li s 127 -3.409235 7 Li s - 69 -3.387170 5 Li s 6 -2.831156 1 Li s - 123 -2.587533 7 Li s 65 -2.530908 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.240721D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.649031 6 Li s 14 -4.518776 1 Li s - 33 -3.097354 2 H s 53 -2.939473 4 H s - 73 2.252428 5 Li s 131 2.227782 7 Li s - 32 -1.615262 2 H s 52 -1.523479 4 H s - 114 -1.256295 6 Li dxz 94 1.234918 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346221D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.328459 5 Li s 131 -6.209732 7 Li s - 17 4.594458 1 Li pz 15 -4.526078 1 Li px - 69 2.865716 5 Li s 127 -2.841339 7 Li s - 53 -2.360123 4 H s 33 2.342461 2 H s - 52 -1.575240 4 H s 32 1.530681 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458423D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.698365 4 H s 33 6.569828 2 H s - 73 -5.186328 5 Li s 131 5.105909 7 Li s - 69 2.770403 5 Li s 127 -2.761185 7 Li s - 15 2.052863 1 Li px 17 -2.049946 1 Li pz - 32 1.996163 2 H s 52 -1.928587 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542778D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.357554 6 Li s 14 -1.236485 1 Li s - 113 -1.035525 6 Li dxy 116 -1.032447 6 Li dyz - 25 -1.014304 1 Li dxy 28 -1.002320 1 Li dyz - 26 0.851696 1 Li dxz 27 -0.835526 1 Li dyy - 115 -0.789596 6 Li dyy 98 0.696270 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765189D-01 - MO Center= -5.5D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.024153 1 Li s 53 -5.614607 4 H s - 94 5.351359 6 Li s 52 -5.180796 4 H s - 33 -4.818930 2 H s 32 -4.724981 2 H s - 102 -3.513977 6 Li s 97 -3.447189 6 Li pz - 68 3.331593 5 Li pz 65 3.205434 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.781787D-01 - MO Center= -9.7D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.838163 2 H s 53 -1.765937 4 H s - 25 -1.256407 1 Li dxy 28 1.257132 1 Li dyz - 32 1.232399 2 H s 52 -1.133096 4 H s - 145 0.937386 7 Li dyz 84 -0.928938 5 Li dxy - 87 0.802265 5 Li dyz 142 -0.792046 7 Li dxy - - Vector 77 Occ=0.000000D+00 E= 2.808443D-01 - MO Center= -8.7D-01, -1.7D+00, -7.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.209708 2 H s 53 -8.851565 4 H s - 32 5.940357 2 H s 52 -5.587855 4 H s - 127 -3.342441 7 Li s 95 3.313641 6 Li px - 97 -3.272077 6 Li pz 69 3.179712 5 Li s - 124 -3.139044 7 Li px 68 2.916641 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.996049D-01 - MO Center= -4.2D-01, -1.4D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.766814 1 Li s 102 -11.922459 6 Li s - 10 -5.585705 1 Li s 6 -4.838444 1 Li s - 7 -3.802468 1 Li px 9 -3.633355 1 Li pz - 94 2.994891 6 Li s 95 -3.007921 6 Li px - 97 -2.864892 6 Li pz 98 2.705624 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125197D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.831536 2 H s 53 -6.849673 4 H s - 69 6.067109 5 Li s 127 -6.062909 7 Li s - 131 5.351622 7 Li s 73 -5.243927 5 Li s - 65 3.631375 5 Li s 123 -3.644462 7 Li s - 52 -3.418899 4 H s 32 3.379981 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316822D-01 - MO Center= -3.2D-01, -7.9D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.597127 1 Li s 73 -6.517384 5 Li s - 131 -6.359898 7 Li s 10 -2.713784 1 Li s - 65 2.532719 5 Li s 123 2.443170 7 Li s - 26 1.989894 1 Li dxz 102 1.885898 6 Li s - 69 1.833262 5 Li s 127 1.761016 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.609588D-01 - MO Center= 5.3D-01, 3.1D+00, 5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.936749 6 Li s 131 -5.448557 7 Li s - 73 -5.138165 5 Li s 33 3.602346 2 H s - 14 -3.576733 1 Li s 53 3.516146 4 H s - 98 -2.758768 6 Li s 103 -2.424284 6 Li px - 105 -2.363209 6 Li pz 149 1.603651 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.619067D-01 - MO Center= -5.4D-01, -1.6D+00, -3.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.634008 1 Li s 33 -3.479987 2 H s - 73 -2.665957 5 Li s 53 -2.105852 4 H s - 127 1.428744 7 Li s 6 -1.347974 1 Li s - 69 1.324967 5 Li s 98 1.247416 6 Li s - 10 -1.192149 1 Li s 112 0.945706 6 Li dxx - - Vector 83 Occ=0.000000D+00 E= 3.624873D-01 - MO Center= -3.3D-01, -8.8D-01, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.165105 5 Li s 14 -3.958437 1 Li s - 102 -3.740559 6 Li s 33 3.639539 2 H s - 131 2.250377 7 Li s 53 2.000544 4 H s - 10 1.942727 1 Li s 6 1.829581 1 Li s - 127 -1.738551 7 Li s 69 -1.572182 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.639864D-01 - MO Center= -3.0D-01, -1.4D+00, -3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.528949 7 Li s 73 12.623015 5 Li s - 53 -8.222672 4 H s 33 7.118489 2 H s - 17 5.925105 1 Li pz 15 -5.779813 1 Li px - 52 -3.215378 4 H s 32 3.147758 2 H s - 97 -2.603114 6 Li pz 95 2.464477 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715287D-01 - MO Center= -6.4D-01, -1.6D+00, -6.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.508854 1 Li s 94 -2.436812 6 Li s - 10 2.417673 1 Li s 98 -2.038287 6 Li s - 102 -1.869011 6 Li s 53 1.398059 4 H s - 6 1.195676 1 Li s 69 -1.136779 5 Li s - 33 1.124588 2 H s 127 -1.034116 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733105D-01 - MO Center= -7.1D-01, -1.7D+00, -8.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.163194 5 Li py 125 -1.135851 7 Li py - 63 -0.831262 5 Li py 121 0.809684 7 Li py - 71 -0.710773 5 Li py 129 0.692518 7 Li py - 28 0.529544 1 Li dyz 25 -0.524490 1 Li dxy - 66 -0.349685 5 Li px 68 -0.347679 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866557D-01 - MO Center= -8.3D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.502052 6 Li s 53 -3.019825 4 H s - 33 -2.423867 2 H s 94 -1.922626 6 Li s - 73 -1.910221 5 Li s 131 -1.717392 7 Li s - 115 1.603340 6 Li dyy 117 1.584964 6 Li dzz - 112 1.473613 6 Li dxx 69 1.220610 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890530D-01 - MO Center= 2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.979550 2 H s 53 -2.413871 4 H s - 13 -0.992377 1 Li pz 11 0.784962 1 Li px - 51 -0.697071 4 H s 31 0.689081 2 H s - 112 -0.674493 6 Li dxx 101 -0.645309 6 Li pz - 66 -0.640072 5 Li px 88 0.592679 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.931554D-01 - MO Center= 6.5D-01, -7.1D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.440690 6 Li py 92 -1.102103 6 Li py - 102 -1.065341 6 Li s 100 -1.028216 6 Li py - 104 0.570974 6 Li py 73 0.517077 5 Li s - 95 -0.475860 6 Li px 131 0.476676 7 Li s - 97 -0.471224 6 Li pz 8 -0.412696 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126110D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.687836 1 Li py 12 -1.222587 1 Li py - 4 -1.165637 1 Li py 16 0.780142 1 Li py - 33 0.531945 2 H s 53 0.505609 4 H s - 75 -0.382017 5 Li py 133 -0.380968 7 Li py - 7 -0.377323 1 Li px 9 -0.377762 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.152407D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.835788 2 H s 53 5.680610 4 H s - 98 -3.381631 6 Li s 95 2.682013 6 Li px - 97 2.550785 6 Li pz 124 -2.203606 7 Li px - 68 -2.177320 5 Li pz 141 -2.134808 7 Li dxx - 88 -2.121132 5 Li dzz 14 2.058389 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255725D-01 - MO Center= -1.6D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.527242 4 H s 33 5.121600 2 H s - 97 -3.121803 6 Li pz 95 3.003724 6 Li px - 52 -2.822789 4 H s 32 2.679392 2 H s - 69 2.279757 5 Li s 131 2.265918 7 Li s - 73 -2.205752 5 Li s 127 -2.211019 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432751D-01 - MO Center= -5.5D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.661128 2 H s 53 5.360984 4 H s - 26 -5.129241 1 Li dxz 98 -3.852877 6 Li s - 68 -2.918708 5 Li pz 124 -2.911340 7 Li px - 102 2.556752 6 Li s 88 -2.456068 5 Li dzz - 141 -2.443237 7 Li dxx 146 -2.385051 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593928D-01 - MO Center= 7.9D-01, 4.0D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.183422 1 Li px 9 -1.188070 1 Li pz - 52 -1.166522 4 H s 32 1.113569 2 H s - 131 -0.834731 7 Li s 53 -0.795982 4 H s - 73 0.792238 5 Li s 13 0.713886 1 Li pz - 11 -0.703452 1 Li px 33 0.681629 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.696072D-01 - MO Center= -8.5D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.085677 5 Li s 131 -7.012613 7 Li s - 69 -5.236905 5 Li s 53 5.203370 4 H s - 52 5.155322 4 H s 127 5.139934 7 Li s - 32 -5.078714 2 H s 33 -5.061018 2 H s - 9 4.159659 1 Li pz 7 -4.007011 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.861754D-01 - MO Center= -3.7D-01, -4.8D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.294130 1 Li dxx 29 3.263359 1 Li dzz - 95 2.417201 6 Li px 7 2.261381 1 Li px - 97 2.241663 6 Li pz 9 2.026912 1 Li pz - 6 -2.007472 1 Li s 112 -1.929098 6 Li dxx - 117 -1.855611 6 Li dzz 102 1.731536 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.089994D-01 - MO Center= 5.6D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.294332 6 Li s 53 -4.746064 4 H s - 33 -4.556393 2 H s 94 2.330039 6 Li s - 99 -1.712983 6 Li px 101 -1.684470 6 Li pz - 10 -1.672093 1 Li s 68 1.514971 5 Li pz - 124 1.488622 7 Li px 112 -1.407123 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.759 0.899 0.718 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.758 0.897 0.990 0.960 0.943 0.890 0.866 0.762 0.733 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.717 0.706 0.643 0.712 0.700 0.971 0.612 0.646 0.611 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.761 0.583 0.941 0.648 0.872 0.830 0.792 0.900 0.815 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.897 0.882 0.975 0.837 0.988 0.696 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.694 0.953 0.968 0.915 0.953 0.957 0.930 0.724 0.966 0.716 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.954 0.952 0.959 0.973 0.962 0.987 0.993 0.995 0.951 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.834 0.826 0.995 0.993 0.951 0.926 0.946 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.743 0.885 0.927 0.966 0.703 0.901 0.987 0.708 0.825 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.910 0.970 0.997 0.996 0.992 0.994 0.983 0.967 0.952 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.989 0.991 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.881 0.887 0.906 0.659 0.877 0.911 0.820 0.892 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.779 0.766 0.854 0.967 0.993 0.777 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.922 0.979 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.61061369 y = -2.02779605 z = -0.61504802 - - moments of inertia (a.u.) - ------------------ - 626.821204292692 -90.120008619896 217.939520003947 - -90.120008619896 721.014344860769 -89.004053307315 - 217.939520003947 -89.004053307315 618.175986238120 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.210843 4.864305 1.839184 -6.492646 - 1 0 1 0 -2.100989 11.371901 7.300008 -20.772897 - 1 0 0 1 0.232295 4.907558 1.859468 -6.534731 - - 2 2 0 0 3.848345 -94.256419 -68.247218 166.351983 - 2 1 1 0 0.515417 -42.471264 -30.134360 73.121042 - 2 1 0 1 -18.037666 36.407557 34.627488 -89.072710 - 2 0 2 0 -11.202173 -145.994407 -123.384876 258.177110 - 2 0 1 1 0.310616 -42.575360 -30.182455 73.068431 - 2 0 0 2 4.278267 -96.305351 -69.787022 170.370640 - - Line search: - step= 1.00 grad=-4.4D-08 hess=-2.5D-09 energy= -29.709005 mode=accept - new step= 1.00 predicted energy= -29.709005 - - -------- - Step 76 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11602985 -1.87779317 -1.11610279 - 2 h 1.0000 -1.16716927 -1.25574696 1.05267294 - 3 h 1.0000 0.63802890 4.52173663 0.66041132 - 4 h 1.0000 1.04808039 -1.24156617 -1.18920999 - 5 li 3.0000 1.60887685 -1.63293025 -3.11745761 - 6 li 3.0000 0.85789719 -0.69576486 0.83721527 - 7 li 3.0000 -3.08099766 -1.64488012 1.65284984 - 8 h 1.0000 1.23605995 4.53713701 1.24858049 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5497970098 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4926457912 -20.7728974077 -6.5347312365 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709005086387 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.108991 -3.548515 -2.109128 0.000022 0.000028 0.000001 - 2 h -2.205630 -2.373018 1.989263 -0.000013 -0.000030 -0.000010 - 3 h 1.205700 8.544843 1.247996 -0.000068 0.000004 -0.000065 - 4 h 1.980585 -2.346220 -2.247281 -0.000006 0.000014 0.000005 - 5 li 3.040336 -3.085791 -5.891141 -0.000007 -0.000015 -0.000002 - 6 li 1.621191 -1.314805 1.582107 0.000020 -0.000023 0.000003 - 7 li -5.822241 -3.108373 3.123433 -0.000012 0.000005 0.000007 - 8 h 2.335815 8.573946 2.359475 0.000064 0.000017 0.000060 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 4.24 | - ---------------------------------------- - | WALL | 0.01 | 4.26 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 76 -29.70900509 -4.7D-08 0.00007 0.00003 0.00078 0.00187 3942.7 - ok ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 8 - No. of electrons : 15 - Alpha electrons : 8 - Beta electrons : 7 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 156 - number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - M06 Exchange Functional 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - li 1.45 49 29.0 434 - h 0.35 45 25.0 434 - Grid pruning is: on - Number of quadrature shells: 376 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 3861.5 - Time prior to 1st pass: 3861.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 - Stack Space remaining (MW): 13.11 13105636 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -29.7090051054 -4.53D+01 7.75D-06 1.44D-08 3865.1 - 1.17D-06 1.27D-08 - d= 0,ls=0.0,diis 2 -29.7090050582 4.72D-08 1.46D-05 2.19D-08 3868.6 - 1.18D-06 7.78D-09 - d= 0,ls=0.0,diis 3 -29.7090049293 1.29D-07 9.57D-06 6.40D-08 3872.0 - 9.05D-07 2.08D-08 - - - Total DFT energy = -29.709004929261 - One electron energy = -69.905830656439 - Coulomb energy = 30.477076650487 - Exchange-Corr. energy = -5.829900608294 - Nuclear repulsion energy = 15.549649684985 - - Numeric. integr. density = 14.999998616659 - - Total iterative time = 10.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.781918D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.587471 7 Li s 119 0.434860 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781326D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.587473 5 Li s 61 0.434925 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.772240D+00 - MO Center= 8.6D-01, -6.9D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587489 6 Li s 90 0.434256 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751850D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.588283 1 Li s 2 0.429682 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418211D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246457 3 H s 148 0.247001 8 H s - 102 0.208635 6 Li s 42 0.193351 3 H s - 149 0.185216 8 H s 40 0.182175 3 H s - 147 0.181950 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.918296D-01 - MO Center= -1.3D-01, -1.3D+00, -1.1D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.313066 2 H s 52 0.311531 4 H s - 94 0.234729 6 Li s 6 0.189195 1 Li s - 31 0.167138 2 H s 51 0.165147 4 H s - - Vector 7 Occ=1.000000D+00 E=-2.651713D-01 - MO Center= -1.2D-01, -1.3D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.330306 4 H s 32 0.325957 2 H s - 51 -0.186867 4 H s 31 0.185152 2 H s - 73 0.158232 5 Li s 131 -0.156126 7 Li s - - Vector 8 Occ=1.000000D+00 E=-1.612201D-01 - MO Center= -1.5D+00, -2.1D+00, -1.5D+00, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -0.281507 6 Li s 10 0.257563 1 Li s - 65 0.230683 5 Li s 123 0.230630 7 Li s - 6 0.227213 1 Li s 127 0.218278 7 Li s - 69 0.215485 5 Li s 98 -0.158268 6 Li s - - Vector 9 Occ=0.000000D+00 E=-1.471202D-01 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 123 -0.323915 7 Li s 65 0.312444 5 Li s - 131 -0.300018 7 Li s 73 0.292893 5 Li s - 127 -0.226801 7 Li s 69 0.211535 5 Li s - 124 0.172783 7 Li px 68 -0.166939 5 Li pz - 33 0.157898 2 H s 53 -0.153167 4 H s - - Vector 10 Occ=0.000000D+00 E=-1.322241D-01 - MO Center= 2.2D-01, -1.2D+00, 1.7D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.195805 1 Li s 102 -0.549185 6 Li s - 98 -0.525796 6 Li s 73 -0.417049 5 Li s - 131 -0.413459 7 Li s 69 -0.387363 5 Li s - 10 0.382803 1 Li s 127 -0.378632 7 Li s - 6 0.265606 1 Li s 94 -0.243614 6 Li s - - Vector 11 Occ=0.000000D+00 E=-1.209193D-01 - MO Center= -3.0D-01, -1.8D+00, -2.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.507796 6 Li s 102 0.270335 6 Li s - 100 -0.261068 6 Li py 33 -0.255779 2 H s - 53 -0.256018 4 H s 73 -0.208194 5 Li s - 131 -0.196108 7 Li s 8 -0.166358 1 Li py - 43 -0.154373 3 H s 14 0.152932 1 Li s - - Vector 12 Occ=0.000000D+00 E=-1.169976D-01 - MO Center= 3.8D-01, -6.9D-01, 3.3D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 1.402876 6 Li s 73 -0.566390 5 Li s - 131 -0.511820 7 Li s 98 0.414778 6 Li s - 94 0.310170 6 Li s 10 0.257238 1 Li s - 33 -0.253552 2 H s 53 -0.231270 4 H s - 101 0.207478 6 Li pz 99 0.196406 6 Li px - - Vector 13 Occ=0.000000D+00 E=-1.139183D-01 - MO Center= 1.6D-01, -1.1D+00, 1.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.624558 7 Li s 73 1.615157 5 Li s - 17 0.704973 1 Li pz 15 -0.695935 1 Li px - 53 -0.404090 4 H s 33 0.384377 2 H s - 130 -0.336238 7 Li pz 70 0.332317 5 Li px - 99 0.322795 6 Li px 101 -0.320238 6 Li pz - - Vector 14 Occ=0.000000D+00 E=-9.837277D-02 - MO Center= -8.0D-01, -1.7D+00, -8.0D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.393698 7 Li py 71 0.391354 5 Li py - 131 -0.269089 7 Li s 73 0.261099 5 Li s - 125 -0.195007 7 Li py 67 0.193672 5 Li py - 133 -0.192002 7 Li py 75 0.187544 5 Li py - - Vector 15 Occ=0.000000D+00 E=-8.578925D-02 - MO Center= 2.1D-01, -2.9D-01, 2.4D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064827 2 H s 53 1.045747 4 H s - 14 -0.868898 1 Li s 10 0.783000 1 Li s - 43 -0.700407 3 H s 98 -0.673470 6 Li s - 150 0.636147 8 H s 100 0.580535 6 Li py - 99 0.541106 6 Li px 101 0.537076 6 Li pz - - Vector 16 Occ=0.000000D+00 E=-8.354840D-02 - MO Center= 6.8D-01, -7.8D-01, 6.6D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.531198 1 Li s 98 1.298412 6 Li s - 73 -0.941801 5 Li s 100 -0.943668 6 Li py - 131 -0.911001 7 Li s 102 -0.830508 6 Li s - 104 -0.667010 6 Li py 16 0.563617 1 Li py - 10 -0.534999 1 Li s 53 -0.491463 4 H s - - Vector 17 Occ=0.000000D+00 E=-7.879572D-02 - MO Center= 7.3D-01, -7.3D-01, 7.1D-01, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.463252 5 Li s 131 -2.333079 7 Li s - 33 -1.730578 2 H s 53 1.735738 4 H s - 15 -1.017200 1 Li px 17 1.014602 1 Li pz - 105 0.758074 6 Li pz 101 0.741503 6 Li pz - 103 -0.732023 6 Li px 99 -0.714142 6 Li px - - Vector 18 Occ=0.000000D+00 E=-7.857681D-02 - MO Center= -4.5D-01, -6.2D-01, -4.4D-01, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.056211 1 Li s 102 -2.282106 6 Li s - 73 -2.021681 5 Li s 131 -1.944995 7 Li s - 15 1.106440 1 Li px 17 1.066123 1 Li pz - 10 -1.008448 1 Li s 43 0.696429 3 H s - 150 -0.665440 8 H s 16 0.553982 1 Li py - - Vector 19 Occ=0.000000D+00 E=-7.185418D-02 - MO Center= -1.8D-01, -8.2D-01, -1.6D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.764852 6 Li s 73 -1.877670 5 Li s - 131 -1.863731 7 Li s 98 -1.133225 6 Li s - 76 -0.518217 5 Li pz 132 -0.515850 7 Li px - 103 -0.461970 6 Li px 105 -0.443171 6 Li pz - 53 0.374532 4 H s 33 0.369424 2 H s - - Vector 20 Occ=0.000000D+00 E=-7.095159D-02 - MO Center= -1.2D+00, -9.1D-01, -9.2D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.852891 6 Li s 131 -1.869106 7 Li s - 73 -1.617119 5 Li s 98 1.303233 6 Li s - 10 -1.118844 1 Li s 150 -0.963627 8 H s - 127 0.927919 7 Li s 69 0.875873 5 Li s - 43 0.858486 3 H s 14 -0.835875 1 Li s - - Vector 21 Occ=0.000000D+00 E=-6.922265D-02 - MO Center= 2.4D-01, -1.4D+00, 2.4D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.843643 1 Li s 73 -2.323141 5 Li s - 131 -2.308449 7 Li s 98 -1.061552 6 Li s - 15 0.863141 1 Li px 17 0.835790 1 Li pz - 12 0.609471 1 Li py 16 0.580831 1 Li py - 133 -0.570453 7 Li py 75 -0.566232 5 Li py - - Vector 22 Occ=0.000000D+00 E=-6.670476D-02 - MO Center= -2.2D+00, -2.3D+00, -2.3D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.573084 5 Li s 131 -6.502757 7 Li s - 17 2.018049 1 Li pz 15 -1.985637 1 Li px - 74 -1.019106 5 Li px 134 1.014596 7 Li pz - 69 -0.970269 5 Li s 127 0.949691 7 Li s - 76 0.498320 5 Li pz 132 -0.475592 7 Li px - - Vector 23 Occ=0.000000D+00 E=-6.396047D-02 - MO Center= -1.3D+00, -2.4D+00, -1.3D+00, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.160018 1 Li py 14 -1.296715 1 Li s - 102 1.115470 6 Li s 98 -1.109397 6 Li s - 75 -0.899781 5 Li py 133 -0.882135 7 Li py - 15 -0.861785 1 Li px 17 -0.828328 1 Li pz - 53 0.770962 4 H s 33 0.759976 2 H s - - Vector 24 Occ=0.000000D+00 E=-6.178997D-02 - MO Center= -6.2D-01, -1.5D+00, -3.7D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.654835 5 Li s 131 -5.488871 7 Li s - 15 -1.643371 1 Li px 17 1.553664 1 Li pz - 105 1.546341 6 Li pz 103 -1.519650 6 Li px - 76 1.224108 5 Li pz 132 -1.146529 7 Li px - 13 -1.071780 1 Li pz 11 1.025374 1 Li px - - Vector 25 Occ=0.000000D+00 E=-6.076478D-02 - MO Center= -2.0D+00, -2.1D+00, -2.3D+00, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.209836 1 Li s 10 2.003723 1 Li s - 17 1.192977 1 Li pz 15 1.101142 1 Li px - 131 -0.979679 7 Li s 69 -0.912544 5 Li s - 127 -0.851156 7 Li s 132 -0.849812 7 Li px - 98 0.816378 6 Li s 102 -0.815865 6 Li s - - Vector 26 Occ=0.000000D+00 E=-5.536326D-02 - MO Center= -7.2D-01, -1.8D+00, -7.0D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.551728 7 Li s 73 1.521840 5 Li s - 133 -1.019787 7 Li py 75 0.995803 5 Li py - 17 0.850559 1 Li pz 15 -0.840832 1 Li px - 134 0.659561 7 Li pz 74 -0.651507 5 Li px - 71 -0.270848 5 Li py 129 0.269798 7 Li py - - Vector 27 Occ=0.000000D+00 E=-5.196153D-02 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.373281 7 Li s 73 13.223678 5 Li s - 105 3.718161 6 Li pz 103 -3.642514 6 Li px - 76 3.598546 5 Li pz 132 -3.581800 7 Li px - 69 2.441333 5 Li s 127 -2.419193 7 Li s - 134 1.805215 7 Li pz 13 1.723468 1 Li pz - - Vector 28 Occ=0.000000D+00 E=-5.058084D-02 - MO Center= 1.6D+00, 1.7D-01, 1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.437126 6 Li s 73 -2.804078 5 Li s - 131 -2.640201 7 Li s 14 1.775431 1 Li s - 150 1.406527 8 H s 104 1.387171 6 Li py - 105 -1.330261 6 Li pz 103 -1.309890 6 Li px - 100 -1.230252 6 Li py 43 -1.041099 3 H s - - Vector 29 Occ=0.000000D+00 E=-4.796949D-02 - MO Center= -1.6D+00, 6.7D-01, -1.6D+00, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.504486 1 Li s 102 -30.388024 6 Li s - 15 5.093470 1 Li px 17 4.994232 1 Li pz - 103 4.569283 6 Li px 105 4.431413 6 Li pz - 16 3.992144 1 Li py 73 -2.681941 5 Li s - 43 -2.452816 3 H s 131 -2.334039 7 Li s - - Vector 30 Occ=0.000000D+00 E=-4.304067D-02 - MO Center= -1.4D+00, -2.0D+00, -1.3D+00, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 37.913210 1 Li s 131 -12.924649 7 Li s - 73 -12.597488 5 Li s 102 -12.497471 6 Li s - 134 3.832708 7 Li pz 74 3.750092 5 Li px - 10 2.553832 1 Li s 103 2.025317 6 Li px - 105 1.977170 6 Li pz 17 1.522178 1 Li pz - - Vector 31 Occ=0.000000D+00 E=-4.050265D-02 - MO Center= 7.0D-01, -5.4D-01, 7.0D-01, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.580302 1 Li s 102 -27.877901 6 Li s - 98 -5.894712 6 Li s 15 5.514951 1 Li px - 17 5.303907 1 Li pz 103 4.408750 6 Li px - 105 4.377268 6 Li pz 73 -4.327113 5 Li s - 131 -4.067901 7 Li s 104 3.599520 6 Li py - - Vector 32 Occ=0.000000D+00 E=-3.988574D-02 - MO Center= 2.3D-01, -1.4D+00, 3.3D-01, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 17.878625 6 Li s 131 -13.816281 7 Li s - 73 -13.107876 5 Li s 14 8.589369 1 Li s - 132 -4.013566 7 Li px 76 -3.911220 5 Li pz - 98 2.084974 6 Li s 103 -1.734520 6 Li px - 105 -1.636123 6 Li pz 104 -1.436512 6 Li py - - Vector 33 Occ=0.000000D+00 E=-3.576973D-02 - MO Center= -7.3D-01, -1.7D+00, -7.7D-01, r^2= 7.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.668201 1 Li s 102 -6.112855 6 Li s - 16 -3.291461 1 Li py 75 2.465361 5 Li py - 133 2.432580 7 Li py 15 2.321865 1 Li px - 17 1.863692 1 Li pz 73 -1.203582 5 Li s - 98 -1.098309 6 Li s 12 1.069552 1 Li py - - Vector 34 Occ=0.000000D+00 E=-3.503773D-02 - MO Center= -3.4D-01, -1.4D+00, -3.6D-01, r^2= 8.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 71.424730 5 Li s 131 -70.414396 7 Li s - 17 32.519034 1 Li pz 15 -32.001402 1 Li px - 74 -10.989330 5 Li px 134 10.960650 7 Li pz - 76 7.912664 5 Li pz 132 -7.630899 7 Li px - 105 3.991951 6 Li pz 103 -3.915886 6 Li px - - Vector 35 Occ=0.000000D+00 E=-3.434267D-02 - MO Center= -4.0D-01, -1.6D+00, -4.5D-01, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 41.295758 5 Li s 131 -40.824893 7 Li s - 17 18.202700 1 Li pz 15 -17.984111 1 Li px - 134 7.146766 7 Li pz 74 -7.060801 5 Li px - 76 5.820253 5 Li pz 132 -5.632466 7 Li px - 13 2.245496 1 Li pz 33 -2.242329 2 H s - - Vector 36 Occ=0.000000D+00 E=-3.218733D-02 - MO Center= -9.0D-01, -1.8D+00, -8.8D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 36.910270 1 Li s 131 -28.999917 7 Li s - 73 -28.668901 5 Li s 102 21.334244 6 Li s - 134 6.522051 7 Li pz 74 6.339953 5 Li px - 76 -6.141341 5 Li pz 132 -6.042170 7 Li px - 103 -3.307759 6 Li px 105 -3.287119 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.958782D-02 - MO Center= -3.2D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 63.232291 5 Li s 131 -62.351662 7 Li s - 17 35.009134 1 Li pz 15 -34.262510 1 Li px - 74 -13.686406 5 Li px 134 13.648557 7 Li pz - 76 4.379302 5 Li pz 103 4.110322 6 Li px - 132 -4.114715 7 Li px 105 -3.885374 6 Li pz - - Vector 38 Occ=0.000000D+00 E=-2.824662D-02 - MO Center= 2.3D+00, -8.9D-02, 2.2D+00, r^2= 5.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 24.379651 6 Li s 14 -16.045771 1 Li s - 98 -6.593210 6 Li s 131 -5.500894 7 Li s - 33 5.432705 2 H s 53 5.454277 4 H s - 105 -5.007581 6 Li pz 103 -4.860443 6 Li px - 104 -3.321321 6 Li py 15 -3.025426 1 Li px - - Vector 39 Occ=0.000000D+00 E=-2.669881D-02 - MO Center= -2.0D-01, -1.7D+00, -1.8D-01, r^2= 5.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.997170 1 Li s 73 -10.546815 5 Li s - 102 -9.362982 6 Li s 131 -9.250696 7 Li s - 10 -7.224914 1 Li s 15 3.570609 1 Li px - 17 2.805453 1 Li pz 98 2.379316 6 Li s - 74 2.361786 5 Li px 76 -2.345930 5 Li pz - - Vector 40 Occ=0.000000D+00 E=-1.622786D-02 - MO Center= -6.5D-01, -1.6D+00, -7.9D-01, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 7.249540 5 Li s 127 -7.138638 7 Li s - 13 4.766903 1 Li pz 11 -4.731182 1 Li px - 70 -3.077606 5 Li px 130 3.076516 7 Li pz - 17 2.707069 1 Li pz 15 -2.629497 1 Li px - 72 2.631077 5 Li pz 128 -2.557721 7 Li px - - Vector 41 Occ=0.000000D+00 E=-8.058984D-03 - MO Center= -4.1D-02, -6.0D-01, -6.1D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.578018 1 Li s 73 -10.548520 5 Li s - 131 -9.788429 7 Li s 102 9.329343 6 Li s - 98 4.475385 6 Li s 10 -3.331207 1 Li s - 76 -2.508568 5 Li pz 132 -2.414842 7 Li px - 53 -2.393817 4 H s 33 -2.368093 2 H s - - Vector 42 Occ=0.000000D+00 E= 3.729577D-03 - MO Center= -1.2D-01, -1.1D+00, -8.3D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.259700 6 Li s 14 -1.216224 1 Li s - 100 -0.940340 6 Li py 131 -0.911955 7 Li s - 73 -0.896410 5 Li s 96 0.773508 6 Li py - 12 -0.730145 1 Li py 103 -0.676581 6 Li px - 104 0.672105 6 Li py 105 -0.662291 6 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.927474D-03 - MO Center= -7.1D-01, -1.5D+00, -6.7D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.676369 6 Li s 14 -8.986357 1 Li s - 98 -7.670484 6 Li s 33 3.078490 2 H s - 53 3.057355 4 H s 73 -2.614672 5 Li s - 131 -2.371700 7 Li s 103 -2.346153 6 Li px - 105 -2.316841 6 Li pz 72 1.673274 5 Li pz - - Vector 44 Occ=0.000000D+00 E= 1.366101D-02 - MO Center= 2.0D-01, 8.8D-01, 2.2D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -31.542276 6 Li s 14 30.631491 1 Li s - 103 5.431346 6 Li px 105 5.307845 6 Li pz - 17 4.728994 1 Li pz 15 4.409350 1 Li px - 16 2.492013 1 Li py 69 2.478818 5 Li s - 127 2.462378 7 Li s 43 1.783429 3 H s - - Vector 45 Occ=0.000000D+00 E= 1.507064D-02 - MO Center= -8.7D-01, -1.8D+00, -8.4D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 22.511411 7 Li s 73 -19.485016 5 Li s - 17 -14.820318 1 Li pz 15 14.090396 1 Li px - 134 -5.062183 7 Li pz 74 4.666749 5 Li px - 105 3.419912 6 Li pz 103 -3.199229 6 Li px - 13 2.888760 1 Li pz 14 -2.413404 1 Li s - - Vector 46 Occ=0.000000D+00 E= 1.577802D-02 - MO Center= 2.6D-02, -2.5D-01, -2.7D-03, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.245234 1 Li s 73 -16.931333 5 Li s - 131 -12.395966 7 Li s 102 6.082742 6 Li s - 10 -5.882990 1 Li s 98 5.187521 6 Li s - 15 3.774027 1 Li px 76 -3.321522 5 Li pz - 132 -3.228233 7 Li px 101 -2.469801 6 Li pz - - Vector 47 Occ=0.000000D+00 E= 1.621225D-02 - MO Center= -8.5D-01, -1.5D+00, -7.4D-01, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 1.920403 5 Li s 129 -1.408289 7 Li py - 71 1.363163 5 Li py 15 -1.031857 1 Li px - 131 -1.032243 7 Li s 133 0.981182 7 Li py - 17 0.916976 1 Li pz 125 0.913392 7 Li py - 75 -0.892981 5 Li py 67 -0.880517 5 Li py - - Vector 48 Occ=0.000000D+00 E= 2.580579D-02 - MO Center= -4.5D-01, -1.3D+00, -4.8D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 32.122790 6 Li s 14 -15.724785 1 Li s - 131 -8.593615 7 Li s 73 -8.388365 5 Li s - 98 -7.369471 6 Li s 10 6.749921 1 Li s - 103 -4.605942 6 Li px 105 -4.521667 6 Li pz - 15 -3.411005 1 Li px 17 -3.257659 1 Li pz - - Vector 49 Occ=0.000000D+00 E= 2.772212D-02 - MO Center= 1.1D-02, -1.3D+00, -6.3D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 13.696292 6 Li s 131 -5.490182 7 Li s - 73 -5.215575 5 Li s 14 -2.508577 1 Li s - 104 -1.880860 6 Li py 103 -1.783649 6 Li px - 105 -1.749397 6 Li pz 132 -1.494114 7 Li px - 76 -1.470630 5 Li pz 100 1.422391 6 Li py - - Vector 50 Occ=0.000000D+00 E= 2.802591D-02 - MO Center= -6.0D-01, -1.6D+00, -5.9D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -12.863094 7 Li s 73 12.596560 5 Li s - 17 6.998754 1 Li pz 15 -6.957926 1 Li px - 134 3.424683 7 Li pz 74 -3.357704 5 Li px - 11 2.320306 1 Li px 13 -2.301597 1 Li pz - 127 2.218086 7 Li s 69 -2.103954 5 Li s - - Vector 51 Occ=0.000000D+00 E= 3.831061D-02 - MO Center= -6.1D-01, -1.6D+00, -6.6D-01, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.162296 5 Li s 131 -37.584685 7 Li s - 17 15.801224 1 Li pz 15 -15.589745 1 Li px - 69 -9.803202 5 Li s 127 9.716339 7 Li s - 74 -6.081295 5 Li px 134 6.097937 7 Li pz - 13 -5.135409 1 Li pz 76 5.141495 5 Li pz - - Vector 52 Occ=0.000000D+00 E= 4.324199D-02 - MO Center= -1.6D+00, -2.3D+00, -1.6D+00, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.205284 1 Li s 73 -16.884384 5 Li s - 131 -16.685623 7 Li s 10 -5.771140 1 Li s - 98 -4.057930 6 Li s 74 3.864554 5 Li px - 134 3.878900 7 Li pz 127 3.818754 7 Li s - 69 3.796020 5 Li s 76 -2.868136 5 Li pz - - Vector 53 Occ=0.000000D+00 E= 4.406736D-02 - MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.790802 1 Li s 12 -2.447304 1 Li py - 131 -2.199412 7 Li s 73 -2.165335 5 Li s - 16 2.133496 1 Li py 102 1.595125 6 Li s - 8 1.339610 1 Li py 75 -0.929441 5 Li py - 133 -0.923591 7 Li py 100 0.904304 6 Li py - - Vector 54 Occ=0.000000D+00 E= 5.519894D-02 - MO Center= -3.0D-01, -1.6D+00, -2.7D-01, r^2= 3.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 17.549976 5 Li s 131 -17.279181 7 Li s - 33 9.712107 2 H s 53 -9.464476 4 H s - 17 9.272173 1 Li pz 15 -9.126710 1 Li px - 74 -2.723626 5 Li px 134 2.695536 7 Li pz - 127 -2.023468 7 Li s 13 -1.964092 1 Li pz - - Vector 55 Occ=0.000000D+00 E= 5.842499D-02 - MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 2.580881 7 Li s 73 -2.294571 5 Li s - 53 1.396866 4 H s 17 -1.343431 1 Li pz - 15 1.327889 1 Li px 33 -0.730939 2 H s - 142 -0.645016 7 Li dxy 87 0.637040 5 Li dyz - 116 -0.576564 6 Li dyz 113 0.559331 6 Li dxy - - Vector 56 Occ=0.000000D+00 E= 6.436179D-02 - MO Center= 1.4D-01, -8.7D-01, 2.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.867656 2 H s 53 9.895095 4 H s - 98 -9.737262 6 Li s 10 7.176575 1 Li s - 14 -7.161488 1 Li s 127 -5.130530 7 Li s - 131 5.104744 7 Li s 69 -4.721329 5 Li s - 73 4.670315 5 Li s 101 2.653317 6 Li pz - - Vector 57 Occ=0.000000D+00 E= 7.421952D-02 - MO Center= -3.5D-01, 6.6D-01, -4.2D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 4.632004 1 Li s 53 -4.600437 4 H s - 33 -3.964633 2 H s 14 -2.834668 1 Li s - 13 2.784653 1 Li pz 131 2.784558 7 Li s - 69 2.521134 5 Li s 150 2.383528 8 H s - 43 -2.345708 3 H s 42 1.606539 3 H s - - Vector 58 Occ=0.000000D+00 E= 7.492986D-02 - MO Center= -6.4D-01, -1.6D+00, -1.1D+00, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -7.037355 5 Li s 69 6.907235 5 Li s - 127 -6.830315 7 Li s 131 6.081744 7 Li s - 11 -5.181966 1 Li px 13 4.520081 1 Li pz - 15 2.848196 1 Li px 70 -2.727659 5 Li px - 17 -2.603337 1 Li pz 130 2.536775 7 Li pz - - Vector 59 Occ=0.000000D+00 E= 7.887142D-02 - MO Center= 2.4D-01, 8.8D-01, 2.2D-01, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.175684 6 Li s 33 7.607100 2 H s - 53 7.449726 4 H s 73 -3.464257 5 Li s - 131 -3.298979 7 Li s 10 -3.267555 1 Li s - 98 -2.909727 6 Li s 43 -2.783557 3 H s - 127 -2.597704 7 Li s 14 -2.465362 1 Li s - - Vector 60 Occ=0.000000D+00 E= 9.017379D-02 - MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 11.128464 2 H s 53 -11.026715 4 H s - 69 9.366128 5 Li s 127 -9.281131 7 Li s - 13 4.561619 1 Li pz 11 -4.524436 1 Li px - 97 -2.480718 6 Li pz 95 2.467733 6 Li px - 130 2.226920 7 Li pz 70 -2.211436 5 Li px - - Vector 61 Occ=0.000000D+00 E= 9.903697D-02 - MO Center= -7.6D-01, -1.5D+00, -4.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.810442 6 Li s 145 -0.667006 7 Li dyz - 84 0.630230 5 Li dxy 25 -0.527253 1 Li dxy - 150 -0.429610 8 H s 28 0.408115 1 Li dyz - 113 0.409309 6 Li dxy 73 -0.369533 5 Li s - 43 0.328918 3 H s 144 -0.321544 7 Li dyy - - Vector 62 Occ=0.000000D+00 E= 9.975418D-02 - MO Center= 1.1D-01, -5.0D-01, -1.9D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.809010 6 Li s 150 -1.843487 8 H s - 131 -1.555669 7 Li s 73 -1.522685 5 Li s - 43 1.390094 3 H s 149 1.035423 8 H s - 10 -0.994315 1 Li s 42 -0.796622 3 H s - 98 0.792594 6 Li s 12 -0.670228 1 Li py - - Vector 63 Occ=0.000000D+00 E= 1.250006D-01 - MO Center= -4.5D-02, -1.3D+00, -9.2D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 5.879134 4 H s 33 5.736158 2 H s - 10 -2.592831 1 Li s 94 -2.430717 6 Li s - 102 -2.301713 6 Li s 98 -1.976827 6 Li s - 97 1.634016 6 Li pz 95 1.608007 6 Li px - 68 -1.596378 5 Li pz 124 -1.543838 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.289592D-01 - MO Center= -3.7D-01, -1.4D+00, -3.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.537373 2 H s 53 -6.440225 4 H s - 97 -1.453661 6 Li pz 95 1.441466 6 Li px - 13 -1.393244 1 Li pz 11 1.328584 1 Li px - 123 -1.270097 7 Li s 65 1.249215 5 Li s - 124 -1.200556 7 Li px 68 1.191705 5 Li pz - - Vector 65 Occ=0.000000D+00 E= 1.421977D-01 - MO Center= -7.0D-01, -1.6D+00, -6.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.750157 1 Li s 53 2.999210 4 H s - 33 2.852225 2 H s 10 -2.026418 1 Li s - 102 -1.707174 6 Li s 131 -0.963808 7 Li s - 98 -0.933404 6 Li s 73 -0.880807 5 Li s - 84 -0.713663 5 Li dxy 11 -0.708632 1 Li px - - Vector 66 Occ=0.000000D+00 E= 1.525558D-01 - MO Center= -6.6D-01, -1.6D+00, -6.9D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.399082 6 Li s 73 -1.197143 5 Li s - 131 -1.169316 7 Li s 14 -0.896504 1 Li s - 84 -0.838191 5 Li dxy 145 -0.829988 7 Li dyz - 103 -0.527050 6 Li px 105 -0.518965 6 Li pz - 86 -0.398449 5 Li dyy 144 -0.395971 7 Li dyy - - Vector 67 Occ=0.000000D+00 E= 1.772698D-01 - MO Center= -4.0D-01, -1.4D+00, -4.0D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.697849 6 Li s 87 -0.925276 5 Li dyz - 142 -0.913672 7 Li dxy 73 -0.895932 5 Li s - 131 -0.876975 7 Li s 14 -0.802778 1 Li s - 145 0.724521 7 Li dyz 84 0.711815 5 Li dxy - 113 -0.433606 6 Li dxy 71 -0.422224 5 Li py - - Vector 68 Occ=0.000000D+00 E= 1.870457D-01 - MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.034666 6 Li dyz 113 1.005536 6 Li dxy - 87 -0.655700 5 Li dyz 142 0.649635 7 Li dxy - 85 0.320039 5 Li dxz 86 -0.316814 5 Li dyy - 143 -0.312143 7 Li dxz 144 0.309978 7 Li dyy - 112 -0.306062 6 Li dxx 117 0.302216 6 Li dzz - - Vector 69 Occ=0.000000D+00 E= 2.001883D-01 - MO Center= -2.5D-01, -1.3D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 2.235428 7 Li s 69 2.193112 5 Li s - 53 -1.707372 4 H s 33 -1.697645 2 H s - 94 1.494499 6 Li s 14 -1.202579 1 Li s - 143 -1.078381 7 Li dxz 85 -1.049818 5 Li dxz - 10 -0.957412 1 Li s 95 -0.917385 6 Li px - - Vector 70 Occ=0.000000D+00 E= 2.136767D-01 - MO Center= -2.6D-01, -1.3D+00, -2.0D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.530442 2 H s 53 12.351011 4 H s - 98 -11.001278 6 Li s 14 -4.869571 1 Li s - 94 -3.881662 6 Li s 6 -2.998663 1 Li s - 102 2.958126 6 Li s 123 -2.587035 7 Li s - 65 -2.544544 5 Li s 69 -2.479723 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.235903D-01 - MO Center= 3.4D-01, -1.0D+00, 3.1D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.290170 1 Li s 98 -4.394524 6 Li s - 131 -2.659642 7 Li s 73 -2.287207 5 Li s - 32 1.524477 2 H s 33 1.508976 2 H s - 69 1.382563 5 Li s 52 1.357483 4 H s - 53 1.353445 4 H s 127 1.256984 7 Li s - - Vector 72 Occ=0.000000D+00 E= 2.309618D-01 - MO Center= -5.9D-01, -1.6D+00, -6.6D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 9.470923 5 Li s 131 -9.138629 7 Li s - 17 5.659380 1 Li pz 15 -5.629813 1 Li px - 74 -1.845024 5 Li px 134 1.810532 7 Li pz - 127 -1.451431 7 Li s 69 1.412404 5 Li s - 52 -1.307687 4 H s 32 1.179158 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.413433D-01 - MO Center= -5.7D-01, -1.5D+00, -5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.218605 4 H s 33 5.150194 2 H s - 69 2.401758 5 Li s 127 -2.387164 7 Li s - 32 1.518300 2 H s 52 -1.461076 4 H s - 97 -1.184081 6 Li pz 95 1.136886 6 Li px - 72 1.107241 5 Li pz 128 -1.106527 7 Li px - - Vector 74 Occ=0.000000D+00 E= 2.658380D-01 - MO Center= -1.4D-01, -1.3D+00, -1.6D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.239936 6 Li s 14 -1.254507 1 Li s - 113 -1.069404 6 Li dxy 116 -1.073032 6 Li dyz - 25 -1.001575 1 Li dxy 28 -0.948636 1 Li dyz - 27 -0.833744 1 Li dyy 26 0.824322 1 Li dxz - 115 -0.740352 6 Li dyy 33 -0.613698 2 H s - - Vector 75 Occ=0.000000D+00 E= 2.761463D-01 - MO Center= -9.1D-01, -1.8D+00, -9.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.027563 2 H s 53 -2.028240 4 H s - 32 1.290040 2 H s 52 -1.267727 4 H s - 28 1.208510 1 Li dyz 25 -1.193600 1 Li dxy - 145 1.005904 7 Li dyz 84 -0.994090 5 Li dxy - 87 0.864710 5 Li dyz 142 -0.843687 7 Li dxy - - Vector 76 Occ=0.000000D+00 E= 2.787755D-01 - MO Center= -6.8D-01, -1.5D+00, -6.6D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -8.255117 4 H s 33 8.105440 2 H s - 52 -5.146247 4 H s 32 5.044551 2 H s - 97 -3.026528 6 Li pz 95 2.763226 6 Li px - 131 -2.502686 7 Li s 68 2.415846 5 Li pz - 124 -2.343000 7 Li px 73 2.330003 5 Li s - - Vector 77 Occ=0.000000D+00 E= 2.882916D-01 - MO Center= -4.0D-01, -1.4D+00, -3.9D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.977056 2 H s 53 5.911453 4 H s - 32 4.952250 2 H s 52 4.859586 4 H s - 10 -4.673250 1 Li s 94 -4.459421 6 Li s - 123 -3.022460 7 Li s 65 -2.930754 5 Li s - 124 -2.814183 7 Li px 68 -2.758265 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.988897D-01 - MO Center= -8.4D-02, -1.2D+00, -1.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.226366 1 Li s 102 -12.039207 6 Li s - 10 -4.874104 1 Li s 6 -4.596749 1 Li s - 94 4.511668 6 Li s 7 -3.958136 1 Li px - 95 -3.855009 6 Li px 9 -3.735968 1 Li pz - 97 -3.732217 6 Li pz 73 -3.160001 5 Li s - - Vector 79 Occ=0.000000D+00 E= 3.157417D-01 - MO Center= -5.4D-01, -1.5D+00, -5.1D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -10.240907 4 H s 33 10.168584 2 H s - 69 6.641322 5 Li s 127 -6.634965 7 Li s - 52 -5.307587 4 H s 32 5.231758 2 H s - 123 -4.210516 7 Li s 65 4.188660 5 Li s - 68 3.724523 5 Li pz 97 -3.710961 6 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.427440D-01 - MO Center= -2.8D-01, -2.7D-01, -3.5D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.508185 1 Li s 73 -5.271403 5 Li s - 131 -5.154547 7 Li s 65 3.498413 5 Li s - 123 3.393855 7 Li s 53 -3.081177 4 H s - 69 2.980050 5 Li s 33 -2.951426 2 H s - 127 2.872747 7 Li s 10 -2.763513 1 Li s - - Vector 81 Occ=0.000000D+00 E= 3.576095D-01 - MO Center= -1.4D-01, 3.5D-01, -1.4D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.277886 6 Li s 73 -4.863419 5 Li s - 131 -4.610150 7 Li s 33 -2.434369 2 H s - 53 -2.339797 4 H s 10 -2.135005 1 Li s - 6 -1.785809 1 Li s 94 -1.771021 6 Li s - 14 1.738796 1 Li s 69 1.698342 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.648048D-01 - MO Center= -1.5D-01, 9.0D-01, -1.4D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 12.787171 6 Li s 131 -4.552342 7 Li s - 73 -4.391213 5 Li s 33 3.988522 2 H s - 53 3.986056 4 H s 14 -3.383824 1 Li s - 98 -2.462070 6 Li s 103 -2.086554 6 Li px - 105 -2.045257 6 Li pz 149 1.200056 8 H s - - Vector 83 Occ=0.000000D+00 E= 3.746013D-01 - MO Center= -3.7D-01, -1.4D+00, -3.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.260078 1 Li s 131 -3.358019 7 Li s - 73 -3.275402 5 Li s 94 -2.889058 6 Li s - 98 -1.838710 6 Li s 10 1.522349 1 Li s - 102 1.438174 6 Li s 115 1.331481 6 Li dyy - 66 -1.209644 5 Li px 126 -1.207191 7 Li pz - - Vector 84 Occ=0.000000D+00 E= 3.818940D-01 - MO Center= -3.0D-01, -1.4D+00, -2.9D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.367340 5 Li s 131 -12.328526 7 Li s - 33 5.617679 2 H s 53 -5.617566 4 H s - 17 5.336461 1 Li pz 15 -5.272005 1 Li px - 123 2.416780 7 Li s 65 -2.365078 5 Li s - 32 2.220260 2 H s 52 -2.185160 4 H s - - Vector 85 Occ=0.000000D+00 E= 3.880475D-01 - MO Center= 2.1D-01, -1.0D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -1.142783 6 Li s 96 1.051212 6 Li py - 92 -0.899352 6 Li py 100 -0.651275 6 Li py - 67 0.571407 5 Li py 125 0.571719 7 Li py - 121 -0.518128 7 Li py 63 -0.515461 5 Li py - 73 0.485101 5 Li s 97 -0.400316 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.901090D-01 - MO Center= -6.5D-01, -1.4D+00, -3.3D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.942822 6 Li s 14 -2.543514 1 Li s - 53 -1.319959 4 H s 94 -1.297835 6 Li s - 126 1.098880 7 Li pz 66 1.041504 5 Li px - 33 -1.003397 2 H s 17 -0.811128 1 Li pz - 15 -0.715912 1 Li px 115 0.698847 6 Li dyy - - Vector 87 Occ=0.000000D+00 E= 3.935378D-01 - MO Center= 2.1D-01, -1.1D+00, -7.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.479996 2 H s 53 -2.264819 4 H s - 73 1.185579 5 Li s 131 -1.099848 7 Li s - 13 -0.950282 1 Li pz 11 0.848432 1 Li px - 51 -0.729117 4 H s 31 0.709902 2 H s - 88 0.711244 5 Li dzz 101 -0.705281 6 Li pz - - Vector 88 Occ=0.000000D+00 E= 4.096813D-01 - MO Center= -1.9D+00, -1.3D+00, 1.3D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.173198 7 Li py 121 -0.977641 7 Li py - 129 -0.833391 7 Li py 53 0.746478 4 H s - 97 0.670534 6 Li pz 92 0.648507 6 Li py - 96 -0.625974 6 Li py 100 0.620328 6 Li py - 95 0.584815 6 Li px 33 0.553567 2 H s - - Vector 89 Occ=0.000000D+00 E= 4.099709D-01 - MO Center= 1.1D+00, -1.5D+00, -2.2D+00, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.268024 5 Li py 63 -1.030533 5 Li py - 71 -0.847195 5 Li py 33 0.639064 2 H s - 28 0.563869 1 Li dyz 95 0.542434 6 Li px - 68 -0.514074 5 Li pz 125 -0.495101 7 Li py - 92 0.447724 6 Li py 100 0.427786 6 Li py - - Vector 90 Occ=0.000000D+00 E= 4.137517D-01 - MO Center= 1.3D-01, -1.2D+00, 9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.405610 2 H s 53 4.253440 4 H s - 26 3.118777 1 Li dxz 95 2.923348 6 Li px - 97 2.781622 6 Li pz 112 -2.542911 6 Li dxx - 9 2.524663 1 Li pz 7 2.504137 1 Li px - 117 -2.476974 6 Li dzz 102 -2.353601 6 Li s - - Vector 91 Occ=0.000000D+00 E= 4.322526D-01 - MO Center= -1.9D-01, -1.3D+00, -2.5D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.882888 4 H s 33 5.463205 2 H s - 97 -3.219526 6 Li pz 95 2.986162 6 Li px - 52 -2.852840 4 H s 32 2.725450 2 H s - 69 2.576462 5 Li s 131 2.542928 7 Li s - 73 -2.526389 5 Li s 127 -2.485613 7 Li s - - Vector 92 Occ=0.000000D+00 E= 4.470903D-01 - MO Center= -4.9D-01, -7.9D-01, -5.2D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.888749 2 H s 53 6.552339 4 H s - 98 -4.206950 6 Li s 26 -4.003384 1 Li dxz - 68 -3.240582 5 Li pz 124 -3.243341 7 Li px - 88 -2.980248 5 Li dzz 141 -2.960698 7 Li dxx - 83 -2.630328 5 Li dxx 146 -2.640135 7 Li dzz - - Vector 93 Occ=0.000000D+00 E= 4.530693D-01 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.704223 1 Li py 33 -1.213066 2 H s - 4 -1.203028 1 Li py 53 -1.185262 4 H s - 12 -1.150318 1 Li py 98 0.805184 6 Li s - 16 0.734951 1 Li py 68 0.635374 5 Li pz - 124 0.630971 7 Li px 88 0.530065 5 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.596534D-01 - MO Center= 8.5D-01, 4.1D+00, 8.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -1.420365 7 Li s 73 1.394748 5 Li s - 7 0.871884 1 Li px 9 -0.871438 1 Li pz - 52 -0.732711 4 H s 32 0.669771 2 H s - 13 0.400580 1 Li pz 49 0.401849 3 H pz - 156 0.399613 8 H pz 47 -0.395081 3 H px - - Vector 95 Occ=0.000000D+00 E= 4.732856D-01 - MO Center= -9.2D-01, -1.6D+00, -8.7D-01, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.084978 5 Li s 131 -7.000677 7 Li s - 52 5.315825 4 H s 32 -5.273292 2 H s - 69 -5.088062 5 Li s 53 5.055915 4 H s - 127 4.980939 7 Li s 33 -4.885978 2 H s - 9 4.207475 1 Li pz 7 -3.971311 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.904009D-01 - MO Center= -2.3D-01, -7.4D-02, -2.7D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.263623 1 Li dxx 29 3.207066 1 Li dzz - 95 2.509693 6 Li px 7 2.469187 1 Li px - 97 2.279874 6 Li pz 102 2.177570 6 Li s - 9 2.153789 1 Li pz 6 -1.951471 1 Li s - 33 1.949124 2 H s 98 -1.896623 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.113551D-01 - MO Center= 4.7D-01, 2.0D+00, 4.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.491867 6 Li s 53 -5.292373 4 H s - 33 -5.059070 2 H s 94 2.473790 6 Li s - 99 -1.754814 6 Li px 68 1.725372 5 Li pz - 101 -1.725711 6 Li pz 124 1.688255 7 Li px - 88 1.615556 5 Li dzz 141 1.611225 7 Li dxx - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.781627D+00 - MO Center= -3.1D+00, -1.6D+00, 1.7D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 118 0.586970 7 Li s 119 0.436830 7 Li s - - Vector 2 Occ=1.000000D+00 E=-1.781033D+00 - MO Center= 1.6D+00, -1.6D+00, -3.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.586970 5 Li s 61 0.436803 5 Li s - - Vector 3 Occ=1.000000D+00 E=-1.771952D+00 - MO Center= 8.6D-01, -6.9D-01, 8.4D-01, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.587387 6 Li s 90 0.434265 6 Li s - - Vector 4 Occ=1.000000D+00 E=-1.751566D+00 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 1.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.587410 1 Li s 2 0.432849 1 Li s - - Vector 5 Occ=1.000000D+00 E=-3.418188D-01 - MO Center= 9.4D-01, 4.5D+00, 9.5D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.246530 3 H s 148 0.247086 8 H s - 102 0.202912 6 Li s 42 0.193219 3 H s - 149 0.184711 8 H s 40 0.182129 3 H s - 147 0.181905 8 H s - - Vector 6 Occ=1.000000D+00 E=-2.899127D-01 - MO Center= -1.0D-01, -1.3D+00, -8.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.350271 2 H s 52 0.346095 4 H s - 31 0.166571 2 H s 51 0.164510 4 H s - 6 0.162623 1 Li s - - Vector 7 Occ=1.000000D+00 E=-2.628868D-01 - MO Center= -7.7D-02, -1.3D+00, -1.1D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.373353 4 H s 32 0.369009 2 H s - 51 -0.186611 4 H s 31 0.184808 2 H s - - Vector 8 Occ=0.000000D+00 E=-1.580128D-01 - MO Center= -1.4D+00, -1.8D+00, -5.0D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 0.491836 7 Li s 123 0.449627 7 Li s - 69 0.426364 5 Li s 65 0.383290 5 Li s - 102 -0.324493 6 Li s 131 0.243115 7 Li s - 33 -0.230075 2 H s 124 -0.193960 7 Li px - 53 -0.191671 4 H s 68 -0.163403 5 Li pz - - Vector 9 Occ=0.000000D+00 E=-1.549806D-01 - MO Center= -4.4D-01, -1.7D+00, -1.4D+00, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.549487 5 Li s 131 -0.513538 7 Li s - 65 0.446868 5 Li s 69 0.436366 5 Li s - 123 -0.383016 7 Li s 127 -0.365975 7 Li s - 53 -0.245133 4 H s 17 0.241839 1 Li pz - 15 -0.232405 1 Li px 68 -0.220578 5 Li pz - - Vector 10 Occ=0.000000D+00 E=-1.444316D-01 - MO Center= 1.5D+00, -4.8D-01, 1.5D+00, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 0.648257 6 Li s 14 -0.556032 1 Li s - 102 0.347616 6 Li s 94 0.322805 6 Li s - 6 -0.197400 1 Li s 10 -0.191091 1 Li s - 101 0.168639 6 Li pz 99 0.167018 6 Li px - - Vector 11 Occ=0.000000D+00 E=-1.249856D-01 - MO Center= -2.4D-01, -1.8D+00, -2.1D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 0.520704 6 Li s 14 -0.408523 1 Li s - 100 0.327839 6 Li py 98 -0.320696 6 Li s - 53 0.212410 4 H s 33 0.208592 2 H s - 129 0.196683 7 Li py 71 0.190692 5 Li py - - Vector 12 Occ=0.000000D+00 E=-1.225569D-01 - MO Center= -1.2D+00, -1.4D+00, -1.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.001321 1 Li s 10 0.947962 1 Li s - 73 -0.424463 5 Li s 131 -0.409756 7 Li s - 33 -0.230893 2 H s 53 -0.227893 4 H s - 6 0.184336 1 Li s 130 -0.179808 7 Li pz - 70 -0.177604 5 Li px - - Vector 13 Occ=0.000000D+00 E=-1.081393D-01 - MO Center= 1.1D-01, -1.1D+00, 1.1D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.598509 2 H s 53 -0.585953 4 H s - 101 -0.461370 6 Li pz 99 0.454840 6 Li px - 73 -0.337877 5 Li s 131 0.333308 7 Li s - 70 0.308669 5 Li px 130 -0.308427 7 Li pz - 105 -0.199633 6 Li pz 103 0.195217 6 Li px - - Vector 14 Occ=0.000000D+00 E=-1.036260D-01 - MO Center= -7.3D-01, -1.6D+00, -7.2D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -0.461898 7 Li py 71 0.457380 5 Li py - 131 -0.249166 7 Li s 73 0.236425 5 Li s - 125 -0.180520 7 Li py 67 0.178980 5 Li py - 70 -0.158174 5 Li px 130 0.156267 7 Li pz - - Vector 15 Occ=0.000000D+00 E=-8.957485D-02 - MO Center= 1.4D-01, -6.2D-01, 1.1D-01, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.376754 6 Li s 33 -1.484374 2 H s - 53 -1.488225 4 H s 14 -0.885394 1 Li s - 98 0.874416 6 Li s 100 -0.656524 6 Li py - 43 0.619467 3 H s 150 -0.572724 8 H s - 127 0.544656 7 Li s 69 0.532629 5 Li s - - Vector 16 Occ=0.000000D+00 E=-8.533197D-02 - MO Center= 4.8D-01, -8.8D-01, 4.4D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.513817 1 Li s 102 -1.092291 6 Li s - 98 1.023244 6 Li s 100 -0.968902 6 Li py - 12 0.382667 1 Li py 73 -0.365887 5 Li s - 131 -0.354261 7 Li s 104 -0.347462 6 Li py - 10 -0.342847 1 Li s 150 -0.296839 8 H s - - Vector 17 Occ=0.000000D+00 E=-7.686623D-02 - MO Center= 4.1D-01, -8.8D-01, 3.9D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.575355 5 Li s 131 -2.192490 7 Li s - 33 1.485363 2 H s 53 -1.399528 4 H s - 15 -1.204375 1 Li px 17 1.117781 1 Li pz - 99 0.862056 6 Li px 101 -0.801855 6 Li pz - 74 -0.669693 5 Li px 134 0.630681 7 Li pz - - Vector 18 Occ=0.000000D+00 E=-7.673329D-02 - MO Center= 1.1D-01, 1.3D-01, 1.5D-01, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.722722 1 Li s 131 -2.822615 7 Li s - 73 -2.543813 5 Li s 43 1.047420 3 H s - 150 -1.031468 8 H s 17 0.788335 1 Li pz - 98 0.776611 6 Li s 53 -0.707227 4 H s - 15 0.646978 1 Li px 132 -0.621560 7 Li px - - Vector 19 Occ=0.000000D+00 E=-7.103458D-02 - MO Center= 4.1D-02, 3.9D-01, 2.7D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.984694 6 Li s 73 -1.521113 5 Li s - 131 -1.518729 7 Li s 14 0.725488 1 Li s - 98 -0.664973 6 Li s 12 -0.661035 1 Li py - 150 0.596688 8 H s 16 -0.503497 1 Li py - 76 -0.474126 5 Li pz 132 -0.474506 7 Li px - - Vector 20 Occ=0.000000D+00 E=-6.704601D-02 - MO Center= 9.8D-01, -3.2D-01, 9.6D-01, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.083887 6 Li s 131 -0.995893 7 Li s - 73 -0.971943 5 Li s 12 0.922714 1 Li py - 98 -0.863079 6 Li s 150 0.774782 8 H s - 14 0.745291 1 Li s 43 -0.581863 3 H s - 16 0.524234 1 Li py 71 -0.458908 5 Li py - - Vector 21 Occ=0.000000D+00 E=-6.094036D-02 - MO Center= 7.8D-02, -1.4D+00, 8.9D-02, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.212327 1 Li s 102 -3.537325 6 Li s - 33 -1.672485 2 H s 53 -1.676339 4 H s - 98 1.513645 6 Li s 43 -1.275732 3 H s - 150 1.046348 8 H s 103 0.778682 6 Li px - 105 0.773037 6 Li pz 15 0.732337 1 Li px - - Vector 22 Occ=0.000000D+00 E=-5.596820D-02 - MO Center= 2.5D-01, -8.6D-01, 4.3D-01, r^2= 4.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -7.729570 7 Li s 73 7.631910 5 Li s - 103 -1.762328 6 Li px 105 1.764678 6 Li pz - 76 1.585398 5 Li pz 132 -1.587962 7 Li px - 69 1.528005 5 Li s 127 -1.504519 7 Li s - 17 1.430421 1 Li pz 15 -1.399659 1 Li px - - Vector 23 Occ=0.000000D+00 E=-5.430146D-02 - MO Center= -1.5D+00, -1.9D+00, -1.5D+00, r^2= 6.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 2.256891 5 Li s 131 1.580550 7 Li s - 14 -1.496752 1 Li s 102 -1.334448 6 Li s - 15 -0.545233 1 Li px 127 -0.476143 7 Li s - 17 -0.362531 1 Li pz 33 0.346450 2 H s - 65 -0.345650 5 Li s 69 -0.337875 5 Li s - - Vector 24 Occ=0.000000D+00 E=-4.963573D-02 - MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -9.441760 7 Li s 73 9.373862 5 Li s - 15 -2.841896 1 Li px 17 2.819880 1 Li pz - 76 2.209070 5 Li pz 132 -2.192412 7 Li px - 127 -1.799979 7 Li s 69 1.757849 5 Li s - 134 1.625313 7 Li pz 74 -1.537197 5 Li px - - Vector 25 Occ=0.000000D+00 E=-4.911271D-02 - MO Center= -7.1D-01, -7.8D-01, -7.8D-01, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.532520 1 Li s 102 -5.894273 6 Li s - 150 1.728071 8 H s 43 -1.632630 3 H s - 17 1.117496 1 Li pz 10 -1.048928 1 Li s - 15 0.961028 1 Li px 104 0.935875 6 Li py - 105 0.821301 6 Li pz 103 0.770255 6 Li px - - Vector 26 Occ=0.000000D+00 E=-4.647261D-02 - MO Center= -1.6D-01, -7.4D-01, -4.4D-03, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.886687 1 Li s 102 -9.494617 6 Li s - 131 -7.529281 7 Li s 73 -4.395440 5 Li s - 10 3.709214 1 Li s 17 2.701540 1 Li pz - 150 1.997132 8 H s 43 -1.862014 3 H s - 134 1.782531 7 Li pz 15 1.653294 1 Li px - - Vector 27 Occ=0.000000D+00 E=-4.604090D-02 - MO Center= 6.5D-01, -1.2D+00, 2.9D-01, r^2= 6.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.584144 5 Li s 131 -18.281171 7 Li s - 15 -6.606565 1 Li px 17 6.324237 1 Li pz - 74 -3.204965 5 Li px 134 2.924038 7 Li pz - 76 2.750118 5 Li pz 103 -2.579062 6 Li px - 132 -2.466001 7 Li px 105 2.445092 6 Li pz - - Vector 28 Occ=0.000000D+00 E=-4.309895D-02 - MO Center= -8.5D-01, -1.3D+00, -7.6D-01, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.169615 5 Li s 131 -7.129015 7 Li s - 15 -2.917117 1 Li px 17 2.868783 1 Li pz - 74 -1.666512 5 Li px 134 1.668657 7 Li pz - 133 -0.930596 7 Li py 75 0.886681 5 Li py - 76 0.641138 5 Li pz 132 -0.612106 7 Li px - - Vector 29 Occ=0.000000D+00 E=-4.140416D-02 - MO Center= -5.5D-01, 2.5D-01, -6.0D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 26.865043 1 Li s 102 -26.241166 6 Li s - 103 4.728511 6 Li px 105 4.641028 6 Li pz - 10 3.805117 1 Li s 15 3.417241 1 Li px - 17 3.342018 1 Li pz 16 3.137199 1 Li py - 98 -2.510355 6 Li s 11 1.486369 1 Li px - - Vector 30 Occ=0.000000D+00 E=-3.696288D-02 - MO Center= 4.0D-01, -3.9D-01, 3.9D-01, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.512653 1 Li s 73 -10.881616 5 Li s - 131 -10.895375 7 Li s 102 -7.619701 6 Li s - 10 3.940027 1 Li s 15 2.272228 1 Li px - 17 2.263143 1 Li pz 76 -2.138518 5 Li pz - 132 -2.117223 7 Li px 103 1.992530 6 Li px - - Vector 31 Occ=0.000000D+00 E=-3.472950D-02 - MO Center= -5.8D-01, -2.7D+00, -5.9D-01, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.678343 1 Li s 102 -27.432689 6 Li s - 98 -6.011993 6 Li s 15 4.428760 1 Li px - 17 4.189183 1 Li pz 103 3.669682 6 Li px - 105 3.607711 6 Li pz 104 3.522213 6 Li py - 16 2.575710 1 Li py 10 2.349811 1 Li s - - Vector 32 Occ=0.000000D+00 E=-3.239396D-02 - MO Center= -9.6D-01, -1.8D+00, -9.1D-01, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 20.379985 6 Li s 73 -12.755444 5 Li s - 131 -12.513573 7 Li s 14 5.322794 1 Li s - 76 -4.474577 5 Li pz 132 -4.445818 7 Li px - 103 -2.815658 6 Li px 105 -2.746661 6 Li pz - 104 -1.981760 6 Li py 98 -1.268133 6 Li s - - Vector 33 Occ=0.000000D+00 E=-2.822290D-02 - MO Center= -6.8D-01, -1.4D+00, -7.1D-01, r^2= 8.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.934108 1 Li s 102 -7.920289 6 Li s - 16 -3.511097 1 Li py 17 2.586124 1 Li pz - 75 2.509111 5 Li py 15 2.492629 1 Li px - 133 2.502821 7 Li py 131 -1.601585 7 Li s - 103 1.486060 6 Li px 105 1.442859 6 Li pz - - Vector 34 Occ=0.000000D+00 E=-2.753180D-02 - MO Center= 7.8D-01, -8.7D-01, 7.9D-01, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -8.003490 7 Li s 73 7.803067 5 Li s - 17 6.737043 1 Li pz 15 -6.623718 1 Li px - 105 -4.741756 6 Li pz 103 4.679009 6 Li px - 134 4.187507 7 Li pz 74 -4.122305 5 Li px - 33 -1.614575 2 H s 53 1.553674 4 H s - - Vector 35 Occ=0.000000D+00 E=-2.600671D-02 - MO Center= 1.3D+00, -5.6D-01, 1.9D+00, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -13.543115 6 Li s 14 12.582008 1 Li s - 98 7.451759 6 Li s 73 4.463027 5 Li s - 33 -4.379947 2 H s 131 -4.167844 7 Li s - 53 -4.095320 4 H s 10 -3.675973 1 Li s - 105 3.625247 6 Li pz 17 3.092566 1 Li pz - - Vector 36 Occ=0.000000D+00 E=-2.557864D-02 - MO Center= -1.4D+00, -2.4D+00, -1.9D+00, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.804832 5 Li s 131 -51.835455 7 Li s - 15 -20.748776 1 Li px 17 20.835976 1 Li pz - 134 8.222998 7 Li pz 74 -8.075115 5 Li px - 76 7.932999 5 Li pz 132 -7.765476 7 Li px - 103 -3.661087 6 Li px 105 3.137286 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-2.376582D-02 - MO Center= -7.2D-02, -1.5D+00, -5.1D-02, r^2= 8.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.863831 1 Li s 73 -19.788507 5 Li s - 131 -19.243391 7 Li s 74 4.883777 5 Li px - 134 4.873610 7 Li pz 10 -4.145883 1 Li s - 102 -3.710848 6 Li s 76 -3.650027 5 Li pz - 132 -3.470892 7 Li px 15 2.353103 1 Li px - - Vector 38 Occ=0.000000D+00 E=-2.208439D-02 - MO Center= -1.3D+00, -2.2D+00, -1.4D+00, r^2= 8.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.278794 6 Li s 73 -18.069043 5 Li s - 131 -17.473383 7 Li s 14 10.344100 1 Li s - 74 4.525033 5 Li px 134 4.468100 7 Li pz - 103 -4.151319 6 Li px 105 -4.112129 6 Li pz - 17 -3.538758 1 Li pz 10 3.481834 1 Li s - - Vector 39 Occ=0.000000D+00 E=-1.823263D-02 - MO Center= -1.1D+00, -1.9D+00, -1.1D+00, r^2= 9.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 78.670645 5 Li s 131 -77.602375 7 Li s - 17 40.856006 1 Li pz 15 -40.236099 1 Li px - 74 -15.102383 5 Li px 134 15.048292 7 Li pz - 76 6.491638 5 Li pz 132 -6.158082 7 Li px - 75 -2.754518 5 Li py 133 2.676336 7 Li py - - Vector 40 Occ=0.000000D+00 E=-1.091058D-02 - MO Center= -1.2D+00, -1.9D+00, -1.2D+00, r^2= 7.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -25.517615 7 Li s 73 25.313980 5 Li s - 17 14.027477 1 Li pz 15 -13.742976 1 Li px - 69 6.029984 5 Li s 127 -5.916569 7 Li s - 13 4.710224 1 Li pz 11 -4.675473 1 Li px - 134 3.871069 7 Li pz 74 -3.775641 5 Li px - - Vector 41 Occ=0.000000D+00 E=-6.365698D-03 - MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 31.354751 1 Li s 73 -14.957969 5 Li s - 131 -13.738203 7 Li s 98 5.970482 6 Li s - 10 -4.519165 1 Li s 102 -3.386488 6 Li s - 15 3.197789 1 Li px 74 3.012585 5 Li px - 76 -2.990651 5 Li pz 134 2.852497 7 Li pz - - Vector 42 Occ=0.000000D+00 E=-9.785253D-04 - MO Center= -9.9D-02, -2.2D+00, -6.0D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.049214 1 Li s 73 -3.417618 5 Li s - 131 -3.130011 7 Li s 16 1.478244 1 Li py - 98 1.021262 6 Li s 12 -0.813688 1 Li py - 104 0.806220 6 Li py 102 -0.766692 6 Li s - 74 0.747955 5 Li px 134 0.698058 7 Li pz - - Vector 43 Occ=0.000000D+00 E= 8.307892D-03 - MO Center= -8.9D-01, -8.5D-01, -8.1D-01, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.749728 1 Li s 102 -10.347872 6 Li s - 10 3.679673 1 Li s 98 2.456949 6 Li s - 33 -2.065977 2 H s 53 -2.057812 4 H s - 105 1.837745 6 Li pz 73 -1.783223 5 Li s - 103 1.769354 6 Li px 131 -1.682347 7 Li s - - Vector 44 Occ=0.000000D+00 E= 1.249442D-02 - MO Center= -7.3D-01, -1.8D+00, -7.0D-01, r^2= 4.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 -1.383715 7 Li py 71 1.357762 5 Li py - 73 -1.189590 5 Li s 131 1.166330 7 Li s - 125 0.916149 7 Li py 67 -0.908278 5 Li py - 133 0.834872 7 Li py 75 -0.800403 5 Li py - 17 -0.777355 1 Li pz 15 0.708544 1 Li px - - Vector 45 Occ=0.000000D+00 E= 1.306043D-02 - MO Center= -1.3D+00, -1.9D+00, -1.4D+00, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 16.456279 5 Li s 131 -16.403428 7 Li s - 17 12.909521 1 Li pz 15 -12.424089 1 Li px - 134 3.702402 7 Li pz 74 -3.670568 5 Li px - 103 3.379827 6 Li px 69 3.174327 5 Li s - 127 -3.121907 7 Li s 105 -3.092854 6 Li pz - - Vector 46 Occ=0.000000D+00 E= 1.504601D-02 - MO Center= 1.0D-01, 2.4D-01, 1.3D-01, r^2= 4.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.019302 1 Li s 102 -19.052646 6 Li s - 73 -7.525511 5 Li s 131 -7.419388 7 Li s - 98 -4.500725 6 Li s 15 3.993730 1 Li px - 17 3.791368 1 Li pz 105 3.648717 6 Li pz - 103 3.604379 6 Li px 127 3.446900 7 Li s - - Vector 47 Occ=0.000000D+00 E= 1.823678D-02 - MO Center= 5.2D-02, 4.7D-01, 8.0D-02, r^2= 5.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 23.030046 6 Li s 131 -21.823096 7 Li s - 73 -21.236140 5 Li s 14 21.039297 1 Li s - 132 -4.573246 7 Li px 76 -4.547152 5 Li pz - 134 3.326219 7 Li pz 10 -3.273954 1 Li s - 103 -3.212859 6 Li px 74 3.168417 5 Li px - - Vector 48 Occ=0.000000D+00 E= 2.151120D-02 - MO Center= -6.5D-01, -1.5D+00, -7.3D-01, r^2= 4.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 41.943866 6 Li s 14 -31.877599 1 Li s - 98 -8.602515 6 Li s 105 -6.378245 6 Li pz - 103 -6.345944 6 Li px 10 5.828628 1 Li s - 73 -5.400358 5 Li s 15 -5.181626 1 Li px - 17 -5.129199 1 Li pz 131 -5.074124 7 Li s - - Vector 49 Occ=0.000000D+00 E= 2.688128D-02 - MO Center= 1.8D-01, -1.5D+00, 1.1D-01, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.632696 6 Li s 131 -7.126588 7 Li s - 73 -6.196582 5 Li s 104 -2.083494 6 Li py - 103 -2.034839 6 Li px 105 -1.963245 6 Li pz - 132 -1.850882 7 Li px 14 -1.805218 1 Li s - 76 -1.747146 5 Li pz 16 -1.463853 1 Li py - - Vector 50 Occ=0.000000D+00 E= 2.947061D-02 - MO Center= -4.2D-01, -1.5D+00, -4.9D-01, r^2= 3.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 25.120929 5 Li s 131 -24.545886 7 Li s - 17 9.107707 1 Li pz 15 -9.053010 1 Li px - 69 -4.939932 5 Li s 127 4.890945 7 Li s - 76 4.109833 5 Li pz 132 -3.959816 7 Li px - 103 -3.015057 6 Li px 105 3.015582 6 Li pz - - Vector 51 Occ=0.000000D+00 E= 3.163367D-02 - MO Center= -9.6D-01, -1.8D+00, -9.6D-01, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 46.516015 5 Li s 131 -45.943199 7 Li s - 17 22.571631 1 Li pz 15 -22.252350 1 Li px - 74 -8.680405 5 Li px 134 8.702111 7 Li pz - 69 -7.969682 5 Li s 127 7.939286 7 Li s - 13 -6.508864 1 Li pz 11 6.447182 1 Li px - - Vector 52 Occ=0.000000D+00 E= 4.121376D-02 - MO Center= -6.6D-01, -1.7D+00, -6.7D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.338125 1 Li py 16 -2.083903 1 Li py - 8 -1.253355 1 Li py 75 0.883227 5 Li py - 133 0.874129 7 Li py 100 -0.858154 6 Li py - 14 0.838943 1 Li s 71 -0.833118 5 Li py - 129 -0.822362 7 Li py 11 -0.664018 1 Li px - - Vector 53 Occ=0.000000D+00 E= 4.428063D-02 - MO Center= -1.6D+00, -2.1D+00, -1.6D+00, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 28.037727 1 Li s 73 -14.460914 5 Li s - 131 -13.907936 7 Li s 10 -5.167446 1 Li s - 98 -4.970455 6 Li s 74 3.571715 5 Li px - 134 3.507362 7 Li pz 33 3.428223 2 H s - 53 3.387406 4 H s 69 2.760856 5 Li s - - Vector 54 Occ=0.000000D+00 E= 5.347197D-02 - MO Center= -2.5D-01, -1.5D+00, -1.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.353129 2 H s 73 2.171922 5 Li s - 131 -1.551814 7 Li s 53 -1.346007 4 H s - 127 -1.186989 7 Li s 17 1.061694 1 Li pz - 15 -1.032494 1 Li px 69 0.721360 5 Li s - 87 0.698119 5 Li dyz 142 -0.701589 7 Li dxy - - Vector 55 Occ=0.000000D+00 E= 5.714457D-02 - MO Center= -5.9D-02, -1.2D+00, 2.2D-02, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 10.234768 6 Li s 33 -9.245328 2 H s - 53 -8.921046 4 H s 10 -8.433313 1 Li s - 14 7.851767 1 Li s 73 -5.459696 5 Li s - 131 -5.056844 7 Li s 127 4.770373 7 Li s - 69 4.510132 5 Li s 99 -2.759997 6 Li px - - Vector 56 Occ=0.000000D+00 E= 6.010988D-02 - MO Center= -3.4D-01, -1.3D+00, -4.6D-01, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -11.587003 4 H s 131 -11.549266 7 Li s - 73 11.416070 5 Li s 33 11.182271 2 H s - 17 7.018804 1 Li pz 15 -6.921186 1 Li px - 69 6.475864 5 Li s 127 -6.231212 7 Li s - 72 2.502790 5 Li pz 128 -2.409499 7 Li px - - Vector 57 Occ=0.000000D+00 E= 7.121318D-02 - MO Center= -4.0D-01, -3.1D-02, -3.8D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 7.559798 2 H s 53 7.495702 4 H s - 10 -3.654472 1 Li s 14 2.962397 1 Li s - 69 -2.464017 5 Li s 127 -2.445347 7 Li s - 150 -1.940427 8 H s 43 1.921988 3 H s - 13 -1.739918 1 Li pz 11 -1.703663 1 Li px - - Vector 58 Occ=0.000000D+00 E= 7.677779D-02 - MO Center= 3.7D-01, 1.3D+00, 3.6D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.966289 6 Li s 33 6.791348 2 H s - 53 6.551192 4 H s 131 -3.915697 7 Li s - 73 -3.711681 5 Li s 43 -2.999424 3 H s - 10 -2.700998 1 Li s 98 -2.520942 6 Li s - 150 2.446237 8 H s 127 -2.412591 7 Li s - - Vector 59 Occ=0.000000D+00 E= 8.415359D-02 - MO Center= -5.2D-01, -1.5D+00, -5.2D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -7.060666 4 H s 33 6.942132 2 H s - 73 5.663458 5 Li s 131 -5.461650 7 Li s - 17 2.763758 1 Li pz 15 -2.729484 1 Li px - 68 1.521235 5 Li pz 124 -1.521179 7 Li px - 97 -1.507339 6 Li pz 65 1.499076 5 Li s - - Vector 60 Occ=0.000000D+00 E= 9.189566D-02 - MO Center= -3.2D-01, -1.4D+00, -3.5D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 10.230650 5 Li s 127 -10.085608 7 Li s - 33 7.398221 2 H s 53 -7.403902 4 H s - 13 6.257687 1 Li pz 11 -6.195503 1 Li px - 73 -5.486123 5 Li s 131 5.234613 7 Li s - 70 -3.007366 5 Li px 130 3.002764 7 Li pz - - Vector 61 Occ=0.000000D+00 E= 9.409710D-02 - MO Center= -3.1D-02, 1.7D-01, -4.4D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.601811 6 Li s 150 -2.445178 8 H s - 43 1.986527 3 H s 131 -1.810143 7 Li s - 98 1.477156 6 Li s 73 -1.447395 5 Li s - 149 1.417947 8 H s 42 -1.195047 3 H s - 33 -1.082146 2 H s 10 -1.015166 1 Li s - - Vector 62 Occ=0.000000D+00 E= 1.007580D-01 - MO Center= -7.7D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 145 -0.761538 7 Li dyz 84 0.744288 5 Li dxy - 28 0.375317 1 Li dyz 25 -0.370380 1 Li dxy - 143 0.319262 7 Li dxz 144 -0.317546 7 Li dyy - 86 0.307757 5 Li dyy 85 -0.300730 5 Li dxz - 113 0.273055 6 Li dxy 116 -0.270476 6 Li dyz - - Vector 63 Occ=0.000000D+00 E= 1.260833D-01 - MO Center= 5.8D-02, -1.2D+00, 2.9D-02, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.908883 2 H s 53 -3.927163 4 H s - 10 3.714560 1 Li s 94 1.969420 6 Li s - 102 1.818771 6 Li s 14 -1.464511 1 Li s - 95 -1.430150 6 Li px 97 -1.435737 6 Li pz - 68 1.216612 5 Li pz 124 1.182164 7 Li px - - Vector 64 Occ=0.000000D+00 E= 1.337855D-01 - MO Center= -6.3D-01, -1.5D+00, -3.7D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -4.441953 4 H s 33 4.116856 2 H s - 11 2.625694 1 Li px 13 -2.612025 1 Li pz - 127 2.226505 7 Li s 69 -2.193981 5 Li s - 130 -1.098356 7 Li pz 70 1.086164 5 Li px - 65 1.021260 5 Li s 73 -0.981692 5 Li s - - Vector 65 Occ=0.000000D+00 E= 1.401163D-01 - MO Center= -6.3D-01, -1.7D+00, -9.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.941231 2 H s 53 3.738254 4 H s - 10 -2.251779 1 Li s 14 1.476016 1 Li s - 98 -1.040137 6 Li s 94 -1.010365 6 Li s - 13 -1.001700 1 Li pz 69 -0.957706 5 Li s - 102 -0.920301 6 Li s 84 -0.835220 5 Li dxy - - Vector 66 Occ=0.000000D+00 E= 1.438287D-01 - MO Center= -7.4D-01, -1.6D+00, -7.9D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.819472 6 Li s 73 -1.364997 5 Li s - 131 -1.341113 7 Li s 14 -0.979494 1 Li s - 84 -0.745109 5 Li dxy 145 -0.736028 7 Li dyz - 103 -0.590129 6 Li px 105 -0.581097 6 Li pz - 33 -0.523729 2 H s 53 -0.520322 4 H s - - Vector 67 Occ=0.000000D+00 E= 1.671271D-01 - MO Center= -4.6D-01, -1.5D+00, -4.6D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.365067 6 Li s 87 -0.890263 5 Li dyz - 142 -0.877359 7 Li dxy 73 -0.846225 5 Li s - 131 -0.830499 7 Li s 145 0.765340 7 Li dyz - 84 0.751606 5 Li dxy 14 -0.573494 1 Li s - 43 -0.430152 3 H s 113 -0.400759 6 Li dxy - - Vector 68 Occ=0.000000D+00 E= 1.833790D-01 - MO Center= 2.6D-01, -1.1D+00, 2.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 -1.064687 6 Li dyz 113 1.043321 6 Li dxy - 87 -0.658491 5 Li dyz 142 0.649412 7 Li dxy - 112 -0.324483 6 Li dxx 117 0.317570 6 Li dzz - 85 0.292067 5 Li dxz 86 -0.289725 5 Li dyy - 144 0.289666 7 Li dyy 143 -0.278841 7 Li dxz - - Vector 69 Occ=0.000000D+00 E= 1.981304D-01 - MO Center= -2.8D-01, -1.4D+00, -2.5D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 4.458114 6 Li s 33 -2.460908 2 H s - 53 -2.402761 4 H s 102 -1.660757 6 Li s - 127 -1.516428 7 Li s 69 -1.476328 5 Li s - 99 -1.333120 6 Li px 101 -1.306516 6 Li pz - 14 1.250522 1 Li s 85 1.126958 5 Li dxz - - Vector 70 Occ=0.000000D+00 E= 2.140987D-01 - MO Center= -2.7D-01, -1.4D+00, -2.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 12.343524 2 H s 53 12.129363 4 H s - 98 -9.229105 6 Li s 14 -5.497127 1 Li s - 94 -3.933734 6 Li s 127 -3.410700 7 Li s - 69 -3.385592 5 Li s 6 -2.831493 1 Li s - 123 -2.588937 7 Li s 65 -2.528842 5 Li s - - Vector 71 Occ=0.000000D+00 E= 2.240670D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 5.648157 6 Li s 14 -4.518140 1 Li s - 33 -3.100831 2 H s 53 -2.934628 4 H s - 73 2.252977 5 Li s 131 2.227296 7 Li s - 32 -1.617434 2 H s 52 -1.520886 4 H s - 114 -1.256597 6 Li dxz 94 1.234509 6 Li s - - Vector 72 Occ=0.000000D+00 E= 2.346215D-01 - MO Center= -2.8D-01, -1.4D+00, -3.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.331915 5 Li s 131 -6.207931 7 Li s - 17 4.594761 1 Li pz 15 -4.526497 1 Li px - 69 2.866222 5 Li s 127 -2.841221 7 Li s - 53 -2.360857 4 H s 33 2.342653 2 H s - 52 -1.575534 4 H s 32 1.529958 2 H s - - Vector 73 Occ=0.000000D+00 E= 2.458476D-01 - MO Center= -9.3D-01, -1.8D+00, -9.3D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -6.700168 4 H s 33 6.567204 2 H s - 73 -5.188193 5 Li s 131 5.107890 7 Li s - 69 2.769355 5 Li s 127 -2.760709 7 Li s - 15 2.054585 1 Li px 17 -2.050821 1 Li pz - 32 1.997642 2 H s 52 -1.926358 4 H s - - Vector 74 Occ=0.000000D+00 E= 2.542818D-01 - MO Center= -2.1D-01, -1.4D+00, -2.2D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 2.355139 6 Li s 14 -1.235467 1 Li s - 113 -1.035162 6 Li dxy 116 -1.031630 6 Li dyz - 25 -1.013339 1 Li dxy 28 -1.002137 1 Li dyz - 26 0.852168 1 Li dxz 27 -0.835678 1 Li dyy - 115 -0.789991 6 Li dyy 98 0.697745 6 Li s - - Vector 75 Occ=0.000000D+00 E= 2.765244D-01 - MO Center= -5.7D-02, -1.2D+00, -1.7D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.028061 1 Li s 53 -5.604687 4 H s - 94 5.352108 6 Li s 52 -5.172568 4 H s - 33 -4.831406 2 H s 32 -4.733163 2 H s - 102 -3.515980 6 Li s 97 -3.443640 6 Li pz - 68 3.326848 5 Li pz 65 3.201029 5 Li s - - Vector 76 Occ=0.000000D+00 E= 2.781882D-01 - MO Center= -9.7D-01, -1.8D+00, -9.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.775768 2 H s 53 -1.703298 4 H s - 25 -1.264141 1 Li dxy 28 1.265082 1 Li dyz - 32 1.190393 2 H s 52 -1.094012 4 H s - 145 0.938087 7 Li dyz 84 -0.929998 5 Li dxy - 87 0.799151 5 Li dyz 142 -0.788553 7 Li dxy - - Vector 77 Occ=0.000000D+00 E= 2.808396D-01 - MO Center= -8.7D-01, -1.7D+00, -7.4D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 9.214144 2 H s 53 -8.869447 4 H s - 32 5.942504 2 H s 52 -5.601644 4 H s - 127 -3.343198 7 Li s 95 3.310099 6 Li px - 97 -3.283713 6 Li pz 69 3.186025 5 Li s - 124 -3.138318 7 Li px 68 2.923652 5 Li pz - - Vector 78 Occ=0.000000D+00 E= 2.996023D-01 - MO Center= -4.2D-01, -1.4D+00, -4.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 16.767180 1 Li s 102 -11.926548 6 Li s - 10 -5.585408 1 Li s 6 -4.838677 1 Li s - 7 -3.804713 1 Li px 9 -3.630461 1 Li pz - 94 2.995134 6 Li s 95 -3.010029 6 Li px - 97 -2.862207 6 Li pz 98 2.706170 6 Li s - - Vector 79 Occ=0.000000D+00 E= 3.125176D-01 - MO Center= -6.3D-01, -1.6D+00, -6.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.831116 2 H s 53 -6.852875 4 H s - 69 6.067786 5 Li s 127 -6.063323 7 Li s - 131 5.354110 7 Li s 73 -5.236198 5 Li s - 65 3.631424 5 Li s 123 -3.644806 7 Li s - 52 -3.421094 4 H s 32 3.379313 2 H s - - Vector 80 Occ=0.000000D+00 E= 3.316872D-01 - MO Center= -3.2D-01, -7.9D-01, -3.9D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.595409 1 Li s 73 -6.519213 5 Li s - 131 -6.359692 7 Li s 10 -2.713453 1 Li s - 65 2.534524 5 Li s 123 2.441370 7 Li s - 26 1.989997 1 Li dxz 102 1.889460 6 Li s - 69 1.834997 5 Li s 127 1.758714 7 Li s - - Vector 81 Occ=0.000000D+00 E= 3.609400D-01 - MO Center= 5.4D-01, 3.1D+00, 5.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.933474 6 Li s 131 -5.444227 7 Li s - 73 -5.176819 5 Li s 33 3.562168 2 H s - 14 -3.538735 1 Li s 53 3.500609 4 H s - 98 -2.745070 6 Li s 103 -2.420896 6 Li px - 105 -2.362347 6 Li pz 149 1.605640 8 H s - - Vector 82 Occ=0.000000D+00 E= 3.619083D-01 - MO Center= -5.4D-01, -1.6D+00, -3.8D-01, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.679602 1 Li s 33 -3.520429 2 H s - 73 -2.654844 5 Li s 53 -2.141151 4 H s - 127 1.442741 7 Li s 6 -1.358516 1 Li s - 69 1.337567 5 Li s 98 1.270794 6 Li s - 10 -1.197822 1 Li s 112 0.953654 6 Li dxx - - Vector 83 Occ=0.000000D+00 E= 3.624774D-01 - MO Center= -3.4D-01, -8.9D-01, -2.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 5.223604 5 Li s 14 -3.945409 1 Li s - 102 -3.699536 6 Li s 33 3.678946 2 H s - 131 2.140439 7 Li s 53 1.945599 4 H s - 10 1.933522 1 Li s 6 1.821726 1 Li s - 127 -1.735945 7 Li s 69 -1.561144 5 Li s - - Vector 84 Occ=0.000000D+00 E= 3.639881D-01 - MO Center= -3.0D-01, -1.4D+00, -3.2D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -13.548024 7 Li s 73 12.590321 5 Li s - 53 -8.229818 4 H s 33 7.100599 2 H s - 17 5.921127 1 Li pz 15 -5.778158 1 Li px - 52 -3.214199 4 H s 32 3.144196 2 H s - 97 -2.599908 6 Li pz 95 2.463937 6 Li px - - Vector 85 Occ=0.000000D+00 E= 3.715274D-01 - MO Center= -6.4D-01, -1.6D+00, -7.0D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.508468 1 Li s 94 -2.436980 6 Li s - 10 2.417654 1 Li s 98 -2.037796 6 Li s - 102 -1.866943 6 Li s 53 1.403820 4 H s - 6 1.195303 1 Li s 69 -1.138348 5 Li s - 33 1.114969 2 H s 127 -1.031258 7 Li s - - Vector 86 Occ=0.000000D+00 E= 3.733115D-01 - MO Center= -7.0D-01, -1.7D+00, -8.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.164169 5 Li py 125 -1.134538 7 Li py - 63 -0.832036 5 Li py 121 0.808665 7 Li py - 71 -0.711444 5 Li py 129 0.691596 7 Li py - 28 0.529512 1 Li dyz 25 -0.524390 1 Li dxy - 66 -0.350084 5 Li px 68 -0.348017 5 Li pz - - Vector 87 Occ=0.000000D+00 E= 3.866512D-01 - MO Center= -8.4D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.500300 6 Li s 53 -3.029263 4 H s - 33 -2.414829 2 H s 73 -1.913617 5 Li s - 94 -1.921991 6 Li s 131 -1.714069 7 Li s - 115 1.603107 6 Li dyy 117 1.586781 6 Li dzz - 112 1.471835 6 Li dxx 69 1.221814 5 Li s - - Vector 88 Occ=0.000000D+00 E= 3.890502D-01 - MO Center= 2.2D-01, -1.2D+00, -2.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.988152 2 H s 53 -2.401866 4 H s - 13 -0.994806 1 Li pz 11 0.781882 1 Li px - 51 -0.696831 4 H s 31 0.688853 2 H s - 112 -0.678459 6 Li dxx 101 -0.645439 6 Li pz - 66 -0.641436 5 Li px 88 0.592037 5 Li dzz - - Vector 89 Occ=0.000000D+00 E= 3.931530D-01 - MO Center= 6.5D-01, -7.1D-01, 6.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 1.440895 6 Li py 92 -1.101924 6 Li py - 102 -1.064272 6 Li s 100 -1.028010 6 Li py - 104 0.570963 6 Li py 73 0.514992 5 Li s - 95 -0.476099 6 Li px 131 0.476956 7 Li s - 97 -0.470301 6 Li pz 8 -0.412197 1 Li py - - Vector 90 Occ=0.000000D+00 E= 4.126140D-01 - MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.687776 1 Li py 12 -1.222483 1 Li py - 4 -1.165531 1 Li py 16 0.780142 1 Li py - 33 0.529774 2 H s 53 0.505278 4 H s - 75 -0.381983 5 Li py 133 -0.380861 7 Li py - 7 -0.378038 1 Li px 9 -0.377727 1 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.152429D-01 - MO Center= -1.2D-01, -1.3D+00, -1.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.839457 2 H s 53 5.677938 4 H s - 98 -3.381883 6 Li s 95 2.683516 6 Li px - 97 2.548660 6 Li pz 124 -2.204453 7 Li px - 68 -2.176449 5 Li pz 141 -2.135226 7 Li dxx - 88 -2.120581 5 Li dzz 14 2.057679 1 Li s - - Vector 92 Occ=0.000000D+00 E= 4.255745D-01 - MO Center= -1.6D-01, -1.3D+00, -2.3D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -5.534404 4 H s 33 5.114840 2 H s - 97 -3.123269 6 Li pz 95 3.001898 6 Li px - 52 -2.825043 4 H s 32 2.676619 2 H s - 69 2.280441 5 Li s 131 2.268139 7 Li s - 73 -2.203989 5 Li s 127 -2.209855 7 Li s - - Vector 93 Occ=0.000000D+00 E= 4.432741D-01 - MO Center= -5.5D-01, -1.0D+00, -5.6D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.662566 2 H s 53 5.355405 4 H s - 26 -5.128168 1 Li dxz 98 -3.850698 6 Li s - 68 -2.917546 5 Li pz 124 -2.910544 7 Li px - 102 2.557650 6 Li s 88 -2.455177 5 Li dzz - 141 -2.442382 7 Li dxx 146 -2.384481 7 Li dzz - - Vector 94 Occ=0.000000D+00 E= 4.593931D-01 - MO Center= 7.9D-01, 4.0D+00, 8.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.184177 1 Li px 9 -1.188273 1 Li pz - 52 -1.168117 4 H s 32 1.112999 2 H s - 131 -0.833294 7 Li s 53 -0.800362 4 H s - 73 0.790839 5 Li s 13 0.714048 1 Li pz - 11 -0.703508 1 Li px 33 0.679731 2 H s - - Vector 95 Occ=0.000000D+00 E= 4.695981D-01 - MO Center= -8.5D-01, -1.4D+00, -8.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.087241 5 Li s 131 -7.013012 7 Li s - 69 -5.238638 5 Li s 53 5.206139 4 H s - 52 5.156567 4 H s 127 5.138615 7 Li s - 32 -5.076871 2 H s 33 -5.056513 2 H s - 9 4.161549 1 Li pz 7 -4.004908 1 Li px - - Vector 96 Occ=0.000000D+00 E= 4.861630D-01 - MO Center= -3.7D-01, -4.8D-01, -3.8D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.294279 1 Li dxx 29 3.261165 1 Li dzz - 95 2.419521 6 Li px 7 2.264241 1 Li px - 97 2.236088 6 Li pz 9 2.019571 1 Li pz - 6 -2.008034 1 Li s 112 -1.929407 6 Li dxx - 117 -1.853011 6 Li dzz 102 1.729846 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.090092D-01 - MO Center= 5.6D-01, 2.5D+00, 5.9D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.291524 6 Li s 53 -4.743261 4 H s - 33 -4.556572 2 H s 94 2.330688 6 Li s - 99 -1.712265 6 Li px 101 -1.683652 6 Li pz - 10 -1.671129 1 Li s 68 1.514688 5 Li pz - 124 1.489053 7 Li px 112 -1.408771 6 Li dxx - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.758 0.898 0.718 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.967 0.758 0.897 0.990 0.960 0.943 0.889 0.866 0.762 0.732 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 24 21 22 25 28 24 29 29 32 - overlap 0.718 0.706 0.643 0.712 0.700 0.971 0.612 0.648 0.608 0.622 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 30 33 34 36 38 39 35 37 40 - overlap 0.760 0.582 0.941 0.649 0.872 0.829 0.792 0.900 0.814 0.954 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 47 44 48 49 50 - overlap 0.892 0.945 0.891 0.913 0.897 0.882 0.975 0.837 0.988 0.697 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 53 52 56 54 55 57 59 58 60 - overlap 0.693 0.953 0.969 0.916 0.954 0.957 0.929 0.723 0.966 0.715 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 62 61 63 64 65 66 67 68 69 70 - overlap 0.952 0.951 0.959 0.973 0.962 0.987 0.993 0.995 0.951 0.946 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 77 75 78 79 80 - overlap 0.981 0.834 0.826 0.995 0.993 0.951 0.926 0.946 0.952 0.914 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 83 81 85 84 82 87 88 89 86 91 - overlap 0.739 0.882 0.927 0.966 0.700 0.901 0.987 0.702 0.818 0.882 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 93 90 94 95 96 97 99 98 100 - overlap 0.995 0.910 0.971 0.997 0.996 0.992 0.994 0.982 0.966 0.950 - - - alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 109 110 - overlap 0.999 0.999 1.000 1.000 0.999 0.998 0.988 0.991 1.000 0.999 - - - alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 121 116 118 119 120 - overlap 0.995 0.969 0.880 0.886 0.905 0.659 0.877 0.911 0.820 0.892 - - - alpha 121 122 123 124 125 126 127 128 129 130 - beta 117 125 122 124 123 126 127 128 129 130 - overlap 0.778 0.766 0.854 0.967 0.993 0.777 0.998 0.997 0.980 0.998 - - - alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 132 133 135 134 136 137 138 139 140 - overlap 0.992 0.987 0.936 0.922 0.978 0.985 1.000 1.000 1.000 1.000 - - - alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 142 143 144 145 146 147 148 149 150 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 1.000 0.997 1.000 0.998 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7550 (Exact = 0.7500) - - - center of mass - -------------- - x = -0.61062367 y = -2.02811044 z = -0.61510658 - - moments of inertia (a.u.) - ------------------ - 626.919681167504 -90.162387254217 217.958761380232 - -90.162387254217 720.987504937629 -89.047479510526 - 217.958761380232 -89.047479510526 618.219638070382 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - - 1 1 0 0 0.212110 4.865303 1.839559 -6.492752 - 1 0 1 0 -2.100813 11.374680 7.300764 -20.776256 - 1 0 0 1 0.230680 4.906309 1.859728 -6.535357 - - 2 2 0 0 3.837892 -94.255508 -68.244341 166.337741 - 2 1 1 0 0.510454 -42.491068 -30.144955 73.146478 - 2 1 0 1 -18.037764 36.412073 34.628864 -89.078700 - 2 0 2 0 -11.202574 -146.034790 -123.408880 258.241095 - 2 0 1 1 0.315660 -42.586904 -30.194653 73.097217 - 2 0 0 2 4.288608 -96.300643 -69.788554 170.377806 - - Line search: - step= 1.00 grad=-3.7D-08 hess= 1.9D-07 energy= -29.709005 mode=accept - new step= 1.00 predicted energy= -29.709005 - - -------- - Step 77 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11584250 -1.87813017 -1.11615865 - 2 h 1.0000 -1.16750359 -1.25547237 1.05238058 - 3 h 1.0000 0.63818171 4.52248703 0.66064623 - 4 h 1.0000 1.04806128 -1.24158670 -1.18917787 - 5 li 3.0000 1.60881963 -1.63349748 -3.11750910 - 6 li 3.0000 0.85761750 -0.69513016 0.83698008 - 7 li 3.0000 -3.08087632 -1.64549932 1.65302684 - 8 h 1.0000 1.23628880 4.53702128 1.24877137 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.5496496850 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -6.4927524708 -20.7762563277 -6.5353568955 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -29.709004929261 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000026 0.000029 -0.000001 - 2 h -2.206262 -2.372499 1.988711 -0.000023 -0.000031 -0.000011 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000014 0.000014 - 5 li 3.040228 -3.086863 -5.891238 -0.000008 -0.000016 -0.000007 - 6 li 1.620662 -1.313606 1.581663 0.000023 -0.000023 0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000007 0.000005 0.000008 - 8 h 2.336247 8.573727 2.359836 0.000066 0.000016 0.000063 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.03 | 4.25 | - ---------------------------------------- - | WALL | 0.03 | 4.26 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 77 -29.70900493 1.6D-07 0.00007 0.00003 0.00061 0.00142 3962.4 +@ 60 -29.70894279 -3.2D-07 0.00005 0.00003 0.00074 0.00169 258.5 ok ok ok ok @@ -281990,7 +379117,7 @@ task dft frequencies numerical Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 77 -29.70900493 1.6D-07 0.00007 0.00003 0.00061 0.00142 3962.4 +@ 60 -29.70894279 -3.2D-07 0.00005 0.00003 0.00074 0.00169 258.5 ok ok ok ok @@ -282002,14 +379129,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -1.11584250 -1.87813017 -1.11615865 - 2 h 1.0000 -1.16750359 -1.25547237 1.05238058 - 3 h 1.0000 0.63818171 4.52248703 0.66064623 - 4 h 1.0000 1.04806128 -1.24158670 -1.18917787 - 5 li 3.0000 1.60881963 -1.63349748 -3.11750910 - 6 li 3.0000 0.85761750 -0.69513016 0.83698008 - 7 li 3.0000 -3.08087632 -1.64549932 1.65302684 - 8 h 1.0000 1.23628880 4.53702128 1.24877137 + 1 li 3.0000 -1.14542406 -1.56215519 -1.13823967 + 2 h 1.0000 -1.10649743 -1.38755711 1.11258992 + 3 h 1.0000 0.52942899 4.56006881 0.54413648 + 4 h 1.0000 1.10243859 -1.37001660 -1.13534932 + 5 li 3.0000 1.61405701 -1.48596268 -3.11072774 + 6 li 3.0000 0.99068727 -1.21536894 0.96630417 + 7 li 3.0000 -3.07449937 -1.50325818 1.65609717 + 8 h 1.0000 1.11455551 4.67444198 1.13414845 Atomic Mass ----------- @@ -282018,16 +379145,16 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 15.5496496850 + Effective nuclear repulsion energy (a.u.) 15.5099766909 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -6.4927524708 -20.7762563277 -6.5353568955 + -6.0577279516 -20.4530672451 -6.0928028372 - Task times cpu: 3881.0s wall: 3960.5s + Task times cpu: 229.3s wall: 257.7s NWChem Input Module @@ -282064,11 +379191,11 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -29.709004929261 + Total DFT energy = -29.708942790677 Saving state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /scratch/metagga_dat.movecs initial hessian @@ -282076,7 +379203,7 @@ task dft frequencies numerical zero matrix - atom: 1 xyz: 1(+) wall time: 3962.9 date: Tue Feb 3 06:17:27 2015 + atom: 1 xyz: 1(+) wall time: 258.6 date: Tue Sep 12 17:46:06 2017 NWChem DFT Module @@ -282085,19 +379212,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3881.1 - Time prior to 1st pass: 3881.1 + Time after variat. SCF: 258.8 + Time prior to 1st pass: 258.8 - Total DFT energy = -29.709004400693 - One electron energy = -69.913392470773 - Coulomb energy = 30.480751753980 - Exchange-Corr. energy = -5.829974989251 - Nuclear repulsion energy = 15.553611305351 + Total DFT energy = -29.708941963863 + One electron energy = -69.843920872018 + Coulomb energy = 30.450689806457 + Exchange-Corr. energy = -5.829966486051 + Nuclear repulsion energy = 15.514255587749 - Numeric. integr. density = 14.999998890473 + Numeric. integr. density = 15.000001262803 - Total iterative time = 17.8s + Total iterative time = 0.9s @@ -282112,16 +379239,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.098637 -3.549151 -2.109234 0.000112 0.000054 0.000008 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.154538 -2.952045 -2.150961 0.000121 0.000027 0.000015 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 1 xyz: 1(-) wall time: 3988.5 date: Tue Feb 3 06:17:52 2015 + atom: 1 xyz: 1(-) wall time: 260.4 date: Tue Sep 12 17:46:08 2017 NWChem DFT Module @@ -282130,19 +379257,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3906.4 - Time prior to 1st pass: 3906.4 + Time after variat. SCF: 260.5 + Time prior to 1st pass: 260.5 - Total DFT energy = -29.709004982360 - One electron energy = -69.898262596080 - Coulomb energy = 30.473386223554 - Exchange-Corr. energy = -5.829824007878 - Nuclear repulsion energy = 15.545695398044 + Total DFT energy = -29.708942647068 + One electron energy = -69.827739267753 + Coulomb energy = 30.442932808501 + Exchange-Corr. energy = -5.829843254939 + Nuclear repulsion energy = 15.505707067124 - Numeric. integr. density = 14.999998343398 + Numeric. integr. density = 15.000001054200 - Total iterative time = 17.5s + Total iterative time = 1.1s @@ -282157,16 +379284,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.118637 -3.549151 -2.109234 -0.000060 0.000006 -0.000009 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.174538 -2.952045 -2.150961 -0.000064 0.000011 -0.000016 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(+) wall time: 4013.8 date: Tue Feb 3 06:18:18 2015 + atom: 1 xyz: 2(+) wall time: 262.3 date: Tue Sep 12 17:46:10 2017 NWChem DFT Module @@ -282175,19 +379302,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3931.5 - Time prior to 1st pass: 3931.5 + Time after variat. SCF: 262.5 + Time prior to 1st pass: 262.5 - Total DFT energy = -29.709004617714 - One electron energy = -69.910994385176 - Coulomb energy = 30.479702351681 - Exchange-Corr. energy = -5.829975124119 - Nuclear repulsion energy = 15.552262539901 + Total DFT energy = -29.708942127083 + One electron energy = -69.837818392275 + Coulomb energy = 30.447833180403 + Exchange-Corr. energy = -5.829930710685 + Nuclear repulsion energy = 15.510973795474 - Numeric. integr. density = 14.999998632367 + Numeric. integr. density = 15.000000028853 - Total iterative time = 7.0s + Total iterative time = 0.9s @@ -282202,16 +379329,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.539151 -2.109234 0.000052 0.000062 0.000021 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.942045 -2.150961 0.000035 0.000037 0.000009 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(-) wall time: 4028.6 date: Tue Feb 3 06:18:32 2015 + atom: 1 xyz: 2(-) wall time: 264.0 date: Tue Sep 12 17:46:12 2017 NWChem DFT Module @@ -282220,19 +379347,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3945.8 - Time prior to 1st pass: 3945.8 + Time after variat. SCF: 264.2 + Time prior to 1st pass: 264.2 - Total DFT energy = -29.709005264896 - One electron energy = -69.900631215757 - Coulomb energy = 30.474429205232 - Exchange-Corr. energy = -5.829825213563 - Nuclear repulsion energy = 15.547021959192 + Total DFT energy = -29.708943370185 + One electron energy = -69.834037013652 + Coulomb energy = 30.446051024597 + Exchange-Corr. energy = -5.829918349199 + Nuclear repulsion energy = 15.508960968069 - Numeric. integr. density = 14.999998600118 + Numeric. integr. density = 14.999999921845 - Total iterative time = 6.9s + Total iterative time = 0.9s @@ -282247,16 +379374,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.559151 -2.109234 0.000004 -0.000003 -0.000028 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.962045 -2.150961 0.000026 0.000002 -0.000010 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(+) wall time: 4043.4 date: Tue Feb 3 06:18:47 2015 + atom: 1 xyz: 3(+) wall time: 265.8 date: Tue Sep 12 17:46:14 2017 NWChem DFT Module @@ -282265,19 +379392,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3960.2 - Time prior to 1st pass: 3960.2 + Time after variat. SCF: 265.9 + Time prior to 1st pass: 265.9 - Total DFT energy = -29.709004681468 - One electron energy = -69.913260842912 - Coulomb energy = 30.480675511533 - Exchange-Corr. energy = -5.829968576068 - Nuclear repulsion energy = 15.553549225979 + Total DFT energy = -29.708942124758 + One electron energy = -69.843944432144 + Coulomb energy = 30.450816386072 + Exchange-Corr. energy = -5.829998917224 + Nuclear repulsion energy = 15.514184838539 - Numeric. integr. density = 14.999998683399 + Numeric. integr. density = 15.000000732008 - Total iterative time = 17.1s + Total iterative time = 1.1s @@ -282292,16 +379419,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.099234 0.000034 0.000053 0.000085 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.140961 0.000042 0.000026 0.000094 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(-) wall time: 4068.8 date: Tue Feb 3 06:19:12 2015 + atom: 1 xyz: 3(-) wall time: 267.8 date: Tue Sep 12 17:46:16 2017 NWChem DFT Module @@ -282310,19 +379437,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 3984.6 - Time prior to 1st pass: 3984.6 + Time after variat. SCF: 267.9 + Time prior to 1st pass: 267.9 - Total DFT energy = -29.709004715423 - One electron energy = -69.898393043254 - Coulomb energy = 30.473460768123 - Exchange-Corr. energy = -5.829830121790 - Nuclear repulsion energy = 15.545757681499 + Total DFT energy = -29.708942403063 + One electron energy = -69.828069675993 + Coulomb energy = 30.443231371025 + Exchange-Corr. energy = -5.829881986614 + Nuclear repulsion energy = 15.505777888518 - Numeric. integr. density = 14.999998546077 + Numeric. integr. density = 15.000000798863 - Total iterative time = 17.2s + Total iterative time = 0.9s @@ -282337,16 +379464,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.119234 0.000017 0.000007 -0.000085 - 2 h -2.206262 -2.372499 1.988711 0.000000 0.000000 0.000000 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.160961 0.000014 0.000012 -0.000093 + 2 h -2.090977 -2.622103 2.102490 0.000000 0.000000 0.000000 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(+) wall time: 4094.0 date: Tue Feb 3 06:19:38 2015 + atom: 2 xyz: 1(+) wall time: 269.5 date: Tue Sep 12 17:46:17 2017 NWChem DFT Module @@ -282355,19 +379482,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4009.3 - Time prior to 1st pass: 4009.3 + Time after variat. SCF: 269.6 + Time prior to 1st pass: 269.6 - Total DFT energy = -29.709004166518 - One electron energy = -69.906936296468 - Coulomb energy = 30.477764682839 - Exchange-Corr. energy = -5.829878855814 - Nuclear repulsion energy = 15.550046302925 + Total DFT energy = -29.708941267324 + One electron energy = -69.837036674595 + Coulomb energy = 30.447702488607 + Exchange-Corr. energy = -5.829926882775 + Nuclear repulsion energy = 15.510319801440 - Numeric. integr. density = 14.999998411899 + Numeric. integr. density = 15.000000904843 - Total iterative time = 17.6s + Total iterative time = 0.9s @@ -282382,16 +379509,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000015 0.000023 -0.000034 - 2 h -2.196262 -2.372499 1.988711 0.000200 0.000003 -0.000075 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000022 0.000017 -0.000039 + 2 h -2.080977 -2.622103 2.102490 0.000254 -0.000018 -0.000073 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(-) wall time: 4120.6 date: Tue Feb 3 06:20:04 2015 + atom: 2 xyz: 1(-) wall time: 271.2 date: Tue Sep 12 17:46:19 2017 NWChem DFT Module @@ -282400,19 +379527,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4035.4 - Time prior to 1st pass: 4035.4 + Time after variat. SCF: 271.4 + Time prior to 1st pass: 271.4 - Total DFT energy = -29.709003808676 - One electron energy = -69.904722055053 - Coulomb energy = 30.476373217179 - Exchange-Corr. energy = -5.829921089212 - Nuclear repulsion energy = 15.549266118409 + Total DFT energy = -29.708941875189 + One electron energy = -69.834885476427 + Coulomb energy = 30.446233654299 + Exchange-Corr. energy = -5.829938428513 + Nuclear repulsion energy = 15.509648375452 - Numeric. integr. density = 14.999998854647 + Numeric. integr. density = 15.000001196780 - Total iterative time = 17.5s + Total iterative time = 1.1s @@ -282427,16 +379554,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000036 0.000037 0.000032 - 2 h -2.216262 -2.372499 1.988711 -0.000244 -0.000066 0.000054 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000036 0.000021 0.000036 + 2 h -2.100977 -2.622103 2.102490 -0.000201 -0.000039 0.000047 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(+) wall time: 4146.6 date: Tue Feb 3 06:20:30 2015 + atom: 2 xyz: 2(+) wall time: 273.2 date: Tue Sep 12 17:46:21 2017 NWChem DFT Module @@ -282445,19 +379572,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4060.9 - Time prior to 1st pass: 4060.9 + Time after variat. SCF: 273.4 + Time prior to 1st pass: 273.4 - Total DFT energy = -29.709005164351 - One electron energy = -69.905478220184 - Coulomb energy = 30.476947790487 - Exchange-Corr. energy = -5.829892949124 - Nuclear repulsion energy = 15.549418214470 + Total DFT energy = -29.708942846629 + One electron energy = -69.836013171546 + Coulomb energy = 30.446979376412 + Exchange-Corr. energy = -5.829919892951 + Nuclear repulsion energy = 15.510010841455 - Numeric. integr. density = 14.999998573623 + Numeric. integr. density = 15.000001157146 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -282472,16 +379599,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000032 0.000009 -0.000014 - 2 h -2.206262 -2.362499 1.988711 0.000013 0.000024 -0.000013 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000029 -0.000000 -0.000005 + 2 h -2.090977 -2.612103 2.102490 0.000041 0.000018 -0.000014 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(-) wall time: 4172.2 date: Tue Feb 3 06:20:56 2015 + atom: 2 xyz: 2(-) wall time: 275.1 date: Tue Sep 12 17:46:23 2017 NWChem DFT Module @@ -282490,19 +379617,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4086.3 - Time prior to 1st pass: 4086.3 + Time after variat. SCF: 275.3 + Time prior to 1st pass: 275.3 - Total DFT energy = -29.709004527844 - One electron energy = -69.906139294629 - Coulomb energy = 30.477170030823 - Exchange-Corr. energy = -5.829904460037 - Nuclear repulsion energy = 15.549869195999 + Total DFT energy = -29.708942298684 + One electron energy = -69.835732013148 + Coulomb energy = 30.446782365289 + Exchange-Corr. energy = -5.829920985149 + Nuclear repulsion energy = 15.509928334324 - Numeric. integr. density = 14.999998654099 + Numeric. integr. density = 15.000001168627 - Total iterative time = 17.8s + Total iterative time = 1.1s @@ -282517,16 +379644,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000019 0.000050 0.000012 - 2 h -2.206262 -2.382499 1.988711 -0.000057 -0.000087 -0.000008 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000026 0.000037 0.000003 + 2 h -2.090977 -2.632103 2.102490 0.000018 -0.000075 -0.000013 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(+) wall time: 4198.2 date: Tue Feb 3 06:21:22 2015 + atom: 2 xyz: 3(+) wall time: 277.1 date: Tue Sep 12 17:46:25 2017 NWChem DFT Module @@ -282535,19 +379662,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4111.8 - Time prior to 1st pass: 4111.8 + Time after variat. SCF: 277.2 + Time prior to 1st pass: 277.2 - Total DFT energy = -29.709004772492 - One electron energy = -69.902359181257 - Coulomb energy = 30.475257995566 - Exchange-Corr. energy = -5.829887942069 - Nuclear repulsion energy = 15.547984355267 + Total DFT energy = -29.708942406496 + One electron energy = -69.832311430993 + Coulomb energy = 30.445029338952 + Exchange-Corr. energy = -5.829909833710 + Nuclear repulsion energy = 15.508249519256 - Numeric. integr. density = 14.999998567333 + Numeric. integr. density = 15.000000930750 - Total iterative time = 17.2s + Total iterative time = 1.1s @@ -282562,16 +379689,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000039 0.000031 -0.000031 - 2 h -2.206262 -2.372499 1.998711 -0.000086 -0.000035 0.000090 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000042 0.000019 -0.000032 + 2 h -2.090977 -2.622103 2.112490 -0.000028 -0.000029 0.000085 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(-) wall time: 4224.0 date: Tue Feb 3 06:21:48 2015 + atom: 2 xyz: 3(-) wall time: 279.1 date: Tue Sep 12 17:46:27 2017 NWChem DFT Module @@ -282580,19 +379707,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4136.9 - Time prior to 1st pass: 4136.9 + Time after variat. SCF: 279.2 + Time prior to 1st pass: 279.2 - Total DFT energy = -29.709004463614 - One electron energy = -69.909273387298 - Coulomb energy = 30.478864684570 - Exchange-Corr. energy = -5.829909683889 - Nuclear repulsion energy = 15.551313923003 + Total DFT energy = -29.708942198617 + One electron energy = -69.839495140468 + Coulomb energy = 30.448783955872 + Exchange-Corr. energy = -5.829934287693 + Nuclear repulsion energy = 15.511703273672 - Numeric. integr. density = 14.999998667366 + Numeric. integr. density = 15.000001078621 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -282607,16 +379734,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000011 0.000029 0.000030 - 2 h -2.206262 -2.372499 1.978711 0.000041 -0.000030 -0.000112 - 3 h 1.205989 8.546261 1.248440 0.000000 0.000000 0.000000 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000014 0.000019 0.000031 + 2 h -2.090977 -2.622103 2.092490 0.000086 -0.000028 -0.000114 + 3 h 1.000476 8.617281 1.028269 0.000000 0.000000 0.000000 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(+) wall time: 4249.6 date: Tue Feb 3 06:22:13 2015 + atom: 3 xyz: 1(+) wall time: 281.0 date: Tue Sep 12 17:46:29 2017 NWChem DFT Module @@ -282625,19 +379752,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4161.9 - Time prior to 1st pass: 4161.9 + Time after variat. SCF: 281.2 + Time prior to 1st pass: 281.2 - Total DFT energy = -29.708999647380 - One electron energy = -69.910184353295 - Coulomb energy = 30.479547657544 - Exchange-Corr. energy = -5.830745054728 - Nuclear repulsion energy = 15.552382103100 + Total DFT energy = -29.708937713474 + One electron energy = -69.839857490375 + Coulomb energy = 30.448828173699 + Exchange-Corr. energy = -5.830566358051 + Nuclear repulsion energy = 15.512657961253 - Numeric. integr. density = 14.999998633977 + Numeric. integr. density = 15.000001352398 - Total iterative time = 7.0s + Total iterative time = 1.1s @@ -282652,16 +379779,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000029 0.000030 -0.000004 - 2 h -2.206262 -2.372499 1.988711 -0.000028 -0.000034 -0.000011 - 3 h 1.215989 8.546261 1.248440 0.001100 0.000033 0.001093 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000028 0.000019 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000029 -0.000028 -0.000013 + 3 h 1.010476 8.617281 1.028269 0.001076 0.000199 0.001098 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(-) wall time: 4264.8 date: Tue Feb 3 06:22:28 2015 + atom: 3 xyz: 1(-) wall time: 283.0 date: Tue Sep 12 17:46:31 2017 NWChem DFT Module @@ -282670,19 +379797,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4176.9 - Time prior to 1st pass: 4176.9 + Time after variat. SCF: 283.2 + Time prior to 1st pass: 283.2 - Total DFT energy = -29.708998267052 - One electron energy = -69.901475177267 - Coulomb energy = 30.474605021262 - Exchange-Corr. energy = -5.829057878890 - Nuclear repulsion energy = 15.546929767842 + Total DFT energy = -29.708936615017 + One electron energy = -69.831908724565 + Coulomb energy = 30.444941086360 + Exchange-Corr. energy = -5.829275342663 + Nuclear repulsion energy = 15.507306365850 - Numeric. integr. density = 14.999998494073 + Numeric. integr. density = 15.000000873575 - Total iterative time = 6.8s + Total iterative time = 1.1s @@ -282697,16 +379824,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000027 0.000029 -0.000003 - 2 h -2.206262 -2.372499 1.988711 -0.000028 -0.000033 -0.000010 - 3 h 1.195989 8.546261 1.248440 -0.001234 -0.000023 -0.001200 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000019 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000030 -0.000028 -0.000013 + 3 h 0.990476 8.617281 1.028269 -0.001180 -0.000242 -0.001177 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(+) wall time: 4280.2 date: Tue Feb 3 06:22:44 2015 + atom: 3 xyz: 2(+) wall time: 285.0 date: Tue Sep 12 17:46:33 2017 NWChem DFT Module @@ -282715,19 +379842,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4191.8 - Time prior to 1st pass: 4191.8 + Time after variat. SCF: 285.2 + Time prior to 1st pass: 285.2 - Total DFT energy = -29.709005058416 - One electron energy = -69.904203083555 - Coulomb energy = 30.476291997921 - Exchange-Corr. energy = -5.829914481139 - Nuclear repulsion energy = 15.548820508357 + Total DFT energy = -29.708943579651 + One electron energy = -69.835154024585 + Coulomb energy = 30.446604933822 + Exchange-Corr. energy = -5.830054373498 + Nuclear repulsion energy = 15.509659884611 - Numeric. integr. density = 14.999998608313 + Numeric. integr. density = 14.999999199348 - Total iterative time = 7.0s + Total iterative time = 1.1s @@ -282742,16 +379869,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000029 0.000029 -0.000005 - 2 h -2.206262 -2.372499 1.988711 -0.000030 -0.000034 -0.000011 - 3 h 1.205989 8.556261 1.248440 -0.000047 0.000009 -0.000045 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000035 0.000021 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000020 -0.000030 -0.000015 + 3 h 1.000476 8.627281 1.028269 0.000163 0.000021 0.000166 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(-) wall time: 4295.8 date: Tue Feb 3 06:22:59 2015 + atom: 3 xyz: 2(-) wall time: 286.9 date: Tue Sep 12 17:46:35 2017 NWChem DFT Module @@ -282760,19 +379887,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4206.2 - Time prior to 1st pass: 4206.2 + Time after variat. SCF: 287.1 + Time prior to 1st pass: 287.1 - Total DFT energy = -29.709005143347 - One electron energy = -69.907415363323 - Coulomb energy = 30.477834304158 - Exchange-Corr. energy = -5.829879206532 - Nuclear repulsion energy = 15.550455122351 + Total DFT energy = -29.708941831521 + One electron energy = -69.836758397796 + Coulomb energy = 30.447344008487 + Exchange-Corr. energy = -5.829798430054 + Nuclear repulsion energy = 15.510270987842 - Numeric. integr. density = 14.999998620629 + Numeric. integr. density = 14.999999342771 - Total iterative time = 7.0s + Total iterative time = 1.1s @@ -282787,16 +379914,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000029 0.000029 -0.000005 - 2 h -2.206262 -2.372499 1.988711 -0.000030 -0.000034 -0.000010 - 3 h 1.205989 8.536261 1.248440 -0.000103 0.000000 -0.000099 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000029 0.000021 0.000003 + 2 h -2.090977 -2.622103 2.102490 0.000028 -0.000027 -0.000013 + 3 h 1.000476 8.607281 1.028269 -0.000277 -0.000072 -0.000282 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(+) wall time: 4310.9 date: Tue Feb 3 06:23:15 2015 + atom: 3 xyz: 3(+) wall time: 288.9 date: Tue Sep 12 17:46:37 2017 NWChem DFT Module @@ -282805,19 +379932,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4221.1 - Time prior to 1st pass: 4221.1 + Time after variat. SCF: 289.0 + Time prior to 1st pass: 289.0 - Total DFT energy = -29.708999818707 - One electron energy = -69.910094268609 - Coulomb energy = 30.479494660724 - Exchange-Corr. energy = -5.830730370924 - Nuclear repulsion energy = 15.552330160101 + Total DFT energy = -29.708937746038 + One electron energy = -69.839917528810 + Coulomb energy = 30.448875905058 + Exchange-Corr. energy = -5.830574827161 + Nuclear repulsion energy = 15.512678704875 - Numeric. integr. density = 14.999998879319 + Numeric. integr. density = 15.000000849936 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -282832,16 +379959,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000030 -0.000003 - 2 h -2.206262 -2.372499 1.988711 -0.000027 -0.000034 -0.000011 - 3 h 1.205989 8.546261 1.258440 0.001090 0.000033 0.001064 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000031 0.000019 -0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000024 -0.000029 -0.000013 + 3 h 1.000476 8.617281 1.038269 0.001095 0.000202 0.001098 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(-) wall time: 4326.3 date: Tue Feb 3 06:23:30 2015 + atom: 3 xyz: 3(-) wall time: 290.8 date: Tue Sep 12 17:46:39 2017 NWChem DFT Module @@ -282850,19 +379977,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4235.8 - Time prior to 1st pass: 4235.8 + Time after variat. SCF: 291.0 + Time prior to 1st pass: 291.0 - Total DFT energy = -29.708998504184 - One electron energy = -69.901563852856 - Coulomb energy = 30.474657170881 - Exchange-Corr. energy = -5.829072269492 - Nuclear repulsion energy = 15.546980447283 + Total DFT energy = -29.708936246813 + One electron energy = -69.831901945986 + Coulomb energy = 30.444951444576 + Exchange-Corr. energy = -5.829271985289 + Nuclear repulsion energy = 15.507286239887 - Numeric. integr. density = 14.999998256796 + Numeric. integr. density = 15.000000025652 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -282877,16 +380004,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000029 -0.000004 - 2 h -2.206262 -2.372499 1.988711 -0.000029 -0.000033 -0.000010 - 3 h 1.205989 8.546261 1.238440 -0.001204 -0.000023 -0.001193 - 4 h 1.980549 -2.346259 -2.247220 0.000000 0.000000 0.000000 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000020 0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000031 -0.000027 -0.000013 + 3 h 1.000476 8.617281 1.018269 -0.001178 -0.000244 -0.001199 + 4 h 2.083307 -2.588956 -2.145499 0.000000 0.000000 0.000000 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(+) wall time: 4341.5 date: Tue Feb 3 06:23:45 2015 + atom: 4 xyz: 1(+) wall time: 292.8 date: Tue Sep 12 17:46:41 2017 NWChem DFT Module @@ -282895,19 +380022,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4250.9 - Time prior to 1st pass: 4250.9 + Time after variat. SCF: 293.0 + Time prior to 1st pass: 293.0 - Total DFT energy = -29.709004757988 - One electron energy = -69.902337446451 - Coulomb energy = 30.475248494036 - Exchange-Corr. energy = -5.829888202974 - Nuclear repulsion energy = 15.547972397400 + Total DFT energy = -29.708942477814 + One electron energy = -69.832325857099 + Coulomb energy = 30.445038203672 + Exchange-Corr. energy = -5.829909424615 + Nuclear repulsion energy = 15.508254600229 - Numeric. integr. density = 14.999998506260 + Numeric. integr. density = 15.000000917457 - Total iterative time = 17.1s + Total iterative time = 1.1s @@ -282922,16 +380049,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 -0.000006 0.000031 0.000015 - 2 h -2.206262 -2.372499 1.988711 -0.000034 -0.000033 0.000004 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000004 -0.000067 - 4 h 1.990549 -2.346259 -2.247220 0.000090 0.000011 -0.000049 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 -0.000006 0.000019 0.000016 + 2 h -2.090977 -2.622103 2.102490 0.000021 -0.000028 0.000000 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000053 + 4 h 2.093307 -2.588956 -2.145499 0.000077 0.000038 -0.000081 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(-) wall time: 4367.5 date: Tue Feb 3 06:24:11 2015 + atom: 4 xyz: 1(-) wall time: 294.8 date: Tue Sep 12 17:46:43 2017 NWChem DFT Module @@ -282940,19 +380067,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4276.3 - Time prior to 1st pass: 4276.3 + Time after variat. SCF: 295.0 + Time prior to 1st pass: 295.0 - Total DFT energy = -29.709004509351 - One electron energy = -69.909293952481 - Coulomb energy = 30.478873221677 - Exchange-Corr. energy = -5.829909356664 - Nuclear repulsion energy = 15.551325578116 + Total DFT energy = -29.708942143350 + One electron energy = -69.839479284854 + Coulomb energy = 30.448773817828 + Exchange-Corr. energy = -5.829934681775 + Nuclear repulsion energy = 15.511698005450 - Numeric. integr. density = 14.999998724277 + Numeric. integr. density = 15.000001145180 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -282967,16 +380094,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000057 0.000029 -0.000016 - 2 h -2.206262 -2.372499 1.988711 -0.000010 -0.000031 -0.000025 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.970549 -2.346259 -2.247220 -0.000106 0.000015 0.000076 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000063 0.000019 -0.000018 + 2 h -2.090977 -2.622103 2.102490 0.000037 -0.000028 -0.000027 + 3 h 1.000476 8.617281 1.028269 -0.000055 -0.000023 -0.000052 + 4 h 2.073307 -2.588956 -2.145499 -0.000119 0.000039 0.000035 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(+) wall time: 4393.4 date: Tue Feb 3 06:24:37 2015 + atom: 4 xyz: 2(+) wall time: 296.7 date: Tue Sep 12 17:46:45 2017 NWChem DFT Module @@ -282985,19 +380112,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4302.0 - Time prior to 1st pass: 4302.0 + Time after variat. SCF: 296.9 + Time prior to 1st pass: 296.9 - Total DFT energy = -29.709004715698 - One electron energy = -69.905435196131 - Coulomb energy = 30.476930858541 - Exchange-Corr. energy = -5.829894966471 - Nuclear repulsion energy = 15.549394588363 + Total DFT energy = -29.708942121724 + One electron energy = -69.835935922269 + Coulomb energy = 30.446936297434 + Exchange-Corr. energy = -5.829918184081 + Nuclear repulsion energy = 15.509975687193 - Numeric. integr. density = 14.999998501759 + Numeric. integr. density = 15.000000979066 - Total iterative time = 17.3s + Total iterative time = 1.1s @@ -283012,16 +380139,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000012 0.000009 0.000006 - 2 h -2.206262 -2.372499 1.988711 -0.000008 -0.000021 -0.000012 - 3 h 1.205989 8.546261 1.248440 -0.000071 0.000004 -0.000068 - 4 h 1.980549 -2.336259 -2.247220 -0.000009 0.000068 0.000048 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000023 -0.000000 0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000035 -0.000020 -0.000014 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000053 + 4 h 2.083307 -2.578956 -2.145499 -0.000020 0.000084 -0.000013 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(-) wall time: 4420.0 date: Tue Feb 3 06:25:04 2015 + atom: 4 xyz: 2(-) wall time: 298.7 date: Tue Sep 12 17:46:46 2017 NWChem DFT Module @@ -283030,19 +380157,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4326.3 - Time prior to 1st pass: 4326.3 + Time after variat. SCF: 298.9 + Time prior to 1st pass: 298.9 - Total DFT energy = -29.709004982481 - One electron energy = -69.906182147499 - Coulomb energy = 30.477186805764 - Exchange-Corr. energy = -5.829902456237 - Nuclear repulsion energy = 15.549892815491 + Total DFT energy = -29.708943016990 + One electron energy = -69.835817569783 + Coulomb energy = 30.446834567174 + Exchange-Corr. energy = -5.829923487522 + Nuclear repulsion energy = 15.509963473141 - Numeric. integr. density = 14.999998732876 + Numeric. integr. density = 15.000001142890 - Total iterative time = 17.3s + Total iterative time = 1.1s @@ -283057,16 +380184,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000039 0.000050 -0.000008 - 2 h -2.206262 -2.372499 1.988711 -0.000037 -0.000043 -0.000009 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.356259 -2.247220 -0.000005 -0.000041 -0.000021 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000033 0.000038 -0.000004 + 2 h -2.090977 -2.622103 2.102490 0.000023 -0.000036 -0.000013 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000023 -0.000052 + 4 h 2.083307 -2.598956 -2.145499 -0.000020 -0.000008 -0.000032 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(+) wall time: 4446.3 date: Tue Feb 3 06:25:30 2015 + atom: 4 xyz: 3(+) wall time: 300.7 date: Tue Sep 12 17:46:48 2017 NWChem DFT Module @@ -283075,19 +380202,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4350.4 - Time prior to 1st pass: 4350.4 + Time after variat. SCF: 300.8 + Time prior to 1st pass: 300.8 - Total DFT energy = -29.709003799859 - One electron energy = -69.907020475561 - Coulomb energy = 30.477827084839 - Exchange-Corr. energy = -5.829887303829 - Nuclear repulsion energy = 15.550076894692 + Total DFT energy = -29.708941841086 + One electron energy = -69.836975903122 + Coulomb energy = 30.447593226351 + Exchange-Corr. energy = -5.829905507082 + Nuclear repulsion energy = 15.510346342767 - Numeric. integr. density = 14.999998282325 + Numeric. integr. density = 15.000000918481 - Total iterative time = 17.1s + Total iterative time = 1.1s @@ -283102,16 +380229,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 -0.000007 0.000023 -0.000009 - 2 h -2.206262 -2.372499 1.988711 0.000047 -0.000017 -0.000024 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.237220 -0.000070 0.000047 0.000238 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 -0.000007 0.000017 -0.000010 + 2 h -2.090977 -2.622103 2.102490 0.000102 -0.000024 -0.000024 + 3 h 1.000476 8.617281 1.028269 -0.000055 -0.000023 -0.000052 + 4 h 2.083307 -2.588956 -2.135499 -0.000078 0.000049 0.000211 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(-) wall time: 4472.2 date: Tue Feb 3 06:25:56 2015 + atom: 4 xyz: 3(-) wall time: 302.6 date: Tue Sep 12 17:46:50 2017 NWChem DFT Module @@ -283120,19 +380247,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4375.7 - Time prior to 1st pass: 4375.7 + Time after variat. SCF: 302.8 + Time prior to 1st pass: 302.8 - Total DFT energy = -29.709004155251 - One electron energy = -69.904637612148 - Coulomb energy = 30.476310217766 - Exchange-Corr. energy = -5.829912596886 - Nuclear repulsion energy = 15.549235836017 + Total DFT energy = -29.708941364898 + One electron energy = -69.834835264472 + Coulomb energy = 30.446210663540 + Exchange-Corr. energy = -5.829938800789 + Nuclear repulsion energy = 15.509622036824 - Numeric. integr. density = 14.999998977940 + Numeric. integr. density = 15.000001310813 - Total iterative time = 18.4s + Total iterative time = 1.1s @@ -283147,16 +380274,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000057 0.000037 0.000008 - 2 h -2.206262 -2.372499 1.988711 -0.000092 -0.000047 0.000003 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.257220 0.000056 -0.000021 -0.000211 - 5 li 3.040228 -3.086863 -5.891238 0.000000 0.000000 0.000000 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000062 0.000021 0.000009 + 2 h -2.090977 -2.622103 2.102490 -0.000042 -0.000033 -0.000002 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000053 + 4 h 2.083307 -2.588956 -2.155499 0.000038 0.000028 -0.000256 + 5 li 3.050125 -2.808062 -5.878423 0.000000 0.000000 0.000000 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(+) wall time: 4499.4 date: Tue Feb 3 06:26:23 2015 + atom: 5 xyz: 1(+) wall time: 304.6 date: Tue Sep 12 17:46:52 2017 NWChem DFT Module @@ -283165,19 +380292,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4402.4 - Time prior to 1st pass: 4402.4 + Time after variat. SCF: 304.7 + Time prior to 1st pass: 304.7 - Total DFT energy = -29.709005058611 - One electron energy = -69.899462318767 - Coulomb energy = 30.473814490849 - Exchange-Corr. energy = -5.829817206091 - Nuclear repulsion energy = 15.546459975398 + Total DFT energy = -29.708942623908 + One electron energy = -69.829789779563 + Coulomb energy = 30.443843972774 + Exchange-Corr. energy = -5.829855205409 + Nuclear repulsion energy = 15.506858388290 - Numeric. integr. density = 14.999998578290 + Numeric. integr. density = 14.999998471755 - Total iterative time = 18.1s + Total iterative time = 1.1s @@ -283192,16 +380319,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000014 0.000029 0.000008 - 2 h -2.206262 -2.372499 1.988711 -0.000033 -0.000036 -0.000007 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000026 0.000022 0.000050 - 5 li 3.050228 -3.086863 -5.891238 0.000024 -0.000021 -0.000054 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000022 0.000023 0.000011 + 2 h -2.090977 -2.622103 2.102490 0.000010 -0.000029 -0.000008 + 3 h 1.000476 8.617281 1.028269 -0.000051 -0.000023 -0.000055 + 4 h 2.083307 -2.588956 -2.145499 -0.000045 0.000038 0.000006 + 5 li 3.060125 -2.808062 -5.878423 0.000009 -0.000020 -0.000023 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(-) wall time: 4530.3 date: Tue Feb 3 06:26:54 2015 + atom: 5 xyz: 1(-) wall time: 306.5 date: Tue Sep 12 17:46:54 2017 NWChem DFT Module @@ -283210,19 +380337,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4429.5 - Time prior to 1st pass: 4429.5 + Time after variat. SCF: 306.7 + Time prior to 1st pass: 306.7 - Total DFT energy = -29.709004876660 - One electron energy = -69.912171003268 - Coulomb energy = 30.480309658762 - Exchange-Corr. energy = -5.829980390113 - Nuclear repulsion energy = 15.552836857958 + Total DFT energy = -29.708943787140 + One electron energy = -69.841971283817 + Coulomb energy = 30.449913535395 + Exchange-Corr. energy = -5.829978358577 + Nuclear repulsion energy = 15.513092319859 - Numeric. integr. density = 14.999998652448 + Numeric. integr. density = 14.999998155189 - Total iterative time = 17.3s + Total iterative time = 0.9s @@ -283237,16 +380364,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000037 0.000031 -0.000010 - 2 h -2.206262 -2.372499 1.988711 -0.000011 -0.000028 -0.000014 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 0.000012 0.000005 -0.000023 - 5 li 3.030228 -3.086863 -5.891238 -0.000039 -0.000009 0.000040 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000047 0.000022 -0.000007 + 2 h -2.090977 -2.622103 2.102490 0.000037 -0.000028 -0.000021 + 3 h 1.000476 8.617281 1.028269 -0.000051 -0.000020 -0.000053 + 4 h 2.083307 -2.588956 -2.145499 -0.000010 0.000031 -0.000064 + 5 li 3.040125 -2.808062 -5.878423 -0.000054 -0.000015 0.000066 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(+) wall time: 4557.2 date: Tue Feb 3 06:27:21 2015 + atom: 5 xyz: 2(+) wall time: 308.3 date: Tue Sep 12 17:46:56 2017 NWChem DFT Module @@ -283255,19 +380382,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4455.3 - Time prior to 1st pass: 4455.3 + Time after variat. SCF: 308.5 + Time prior to 1st pass: 308.5 - Total DFT energy = -29.709005160009 - One electron energy = -69.907363422569 - Coulomb energy = 30.477787505459 - Exchange-Corr. energy = -5.829912057850 - Nuclear repulsion energy = 15.550482814951 + Total DFT energy = -29.708942945229 + One electron energy = -69.836817543771 + Coulomb energy = 30.447415594683 + Exchange-Corr. energy = -5.829940618645 + Nuclear repulsion energy = 15.510399622504 - Numeric. integr. density = 14.999998337412 + Numeric. integr. density = 14.999998450317 - Total iterative time = 14.2s + Total iterative time = 1.1s @@ -283282,16 +380409,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000030 0.000032 -0.000001 - 2 h -2.206262 -2.372499 1.988711 -0.000031 -0.000029 -0.000011 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000004 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000002 -0.000003 -0.000004 - 5 li 3.040228 -3.076863 -5.891238 -0.000014 -0.000005 0.000016 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000035 0.000024 0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000019 -0.000023 -0.000012 + 3 h 1.000476 8.617281 1.028269 -0.000050 -0.000022 -0.000054 + 4 h 2.083307 -2.588956 -2.145499 -0.000027 0.000023 -0.000034 + 5 li 3.050125 -2.798062 -5.878423 -0.000023 -0.000013 0.000028 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(-) wall time: 4580.6 date: Tue Feb 3 06:27:44 2015 + atom: 5 xyz: 2(-) wall time: 310.3 date: Tue Sep 12 17:46:58 2017 NWChem DFT Module @@ -283300,19 +380427,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4478.2 - Time prior to 1st pass: 4478.2 + Time after variat. SCF: 310.4 + Time prior to 1st pass: 310.4 - Total DFT energy = -29.709004870952 - One electron energy = -69.904247693051 - Coulomb energy = 30.476320565724 - Exchange-Corr. energy = -5.829884154949 - Nuclear repulsion energy = 15.548806411324 + Total DFT energy = -29.708943166211 + One electron energy = -69.835158683535 + Coulomb energy = 30.446595673225 + Exchange-Corr. energy = -5.829922936075 + Nuclear repulsion energy = 15.509542780176 - Numeric. integr. density = 14.999998889709 + Numeric. integr. density = 14.999999549491 - Total iterative time = 13.9s + Total iterative time = 1.1s @@ -283327,16 +380454,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000021 0.000028 -0.000000 - 2 h -2.206262 -2.372499 1.988711 -0.000013 -0.000034 -0.000010 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000013 0.000030 0.000031 - 5 li 3.040228 -3.096863 -5.891238 -0.000001 -0.000026 -0.000030 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000033 0.000019 -0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000023 -0.000034 -0.000014 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000021 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000024 0.000051 -0.000017 + 5 li 3.050125 -2.818062 -5.878423 -0.000025 -0.000026 0.000011 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(+) wall time: 4604.3 date: Tue Feb 3 06:28:08 2015 + atom: 5 xyz: 3(+) wall time: 312.2 date: Tue Sep 12 17:47:00 2017 NWChem DFT Module @@ -283345,19 +380472,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4499.8 - Time prior to 1st pass: 4499.8 + Time after variat. SCF: 312.4 + Time prior to 1st pass: 312.4 - Total DFT energy = -29.709004410829 - One electron energy = -69.916806069090 - Coulomb energy = 30.482854911237 - Exchange-Corr. energy = -5.830151708488 - Nuclear repulsion energy = 15.555098455512 + Total DFT energy = -29.708943039703 + One electron energy = -69.846726100965 + Coulomb energy = 30.452365609850 + Exchange-Corr. energy = -5.830088021600 + Nuclear repulsion energy = 15.515505473012 - Numeric. integr. density = 14.999998508995 + Numeric. integr. density = 14.999998675091 - Total iterative time = 7.1s + Total iterative time = 1.1s @@ -283372,16 +380499,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000060 0.000034 -0.000018 - 2 h -2.206262 -2.372499 1.988711 -0.000051 -0.000041 -0.000009 - 3 h 1.205989 8.546261 1.248440 -0.000071 0.000004 -0.000068 - 4 h 1.980549 -2.346259 -2.247220 0.000020 -0.000004 -0.000091 - 5 li 3.040228 -3.086863 -5.881238 -0.000060 0.000005 0.000124 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000066 0.000023 -0.000008 + 2 h -2.090977 -2.622103 2.102490 0.000004 -0.000032 -0.000019 + 3 h 1.000476 8.617281 1.028269 -0.000052 -0.000020 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000003 0.000029 -0.000149 + 5 li 3.050125 -2.808062 -5.868423 -0.000070 -0.000011 0.000158 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(-) wall time: 4620.7 date: Tue Feb 3 06:28:24 2015 + atom: 5 xyz: 3(-) wall time: 314.2 date: Tue Sep 12 17:47:02 2017 NWChem DFT Module @@ -283390,19 +380517,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4515.6 - Time prior to 1st pass: 4515.6 + Time after variat. SCF: 314.3 + Time prior to 1st pass: 314.4 - Total DFT energy = -29.709004270967 - One electron energy = -69.894871944396 - Coulomb energy = 30.471304246490 - Exchange-Corr. energy = -5.829650167887 - Nuclear repulsion energy = 15.544213594825 + Total DFT energy = -29.708941866567 + One electron energy = -69.825252196361 + Coulomb energy = 30.441620352291 + Exchange-Corr. energy = -5.829771584096 + Nuclear repulsion energy = 15.504461561599 - Numeric. integr. density = 14.999998763950 + Numeric. integr. density = 14.999999692922 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -283417,16 +380544,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 -0.000004 0.000025 0.000010 - 2 h -2.206262 -2.372499 1.988711 -0.000005 -0.000026 -0.000012 - 3 h 1.205989 8.546261 1.248440 -0.000069 0.000005 -0.000066 - 4 h 1.980549 -2.346259 -2.247220 -0.000033 0.000035 0.000129 - 5 li 3.040228 -3.086863 -5.901238 0.000042 -0.000037 -0.000140 - 6 li 1.620662 -1.313606 1.581663 0.000000 0.000000 0.000000 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 -0.000002 0.000018 0.000011 + 2 h -2.090977 -2.622103 2.102490 0.000046 -0.000026 -0.000011 + 3 h 1.000476 8.617281 1.028269 -0.000053 -0.000024 -0.000055 + 4 h 2.083307 -2.588956 -2.145499 -0.000045 0.000043 0.000093 + 5 li 3.050125 -2.808062 -5.888423 0.000023 -0.000024 -0.000117 + 6 li 1.872127 -2.296714 1.826050 0.000000 0.000000 0.000000 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(+) wall time: 4636.8 date: Tue Feb 3 06:28:41 2015 + atom: 6 xyz: 1(+) wall time: 316.2 date: Tue Sep 12 17:47:04 2017 NWChem DFT Module @@ -283435,19 +380562,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4531.4 - Time prior to 1st pass: 4531.4 + Time after variat. SCF: 316.3 + Time prior to 1st pass: 316.3 - Total DFT energy = -29.709004215303 - One electron energy = -69.897116879264 - Coulomb energy = 30.472815390724 - Exchange-Corr. energy = -5.829782855449 - Nuclear repulsion energy = 15.545080128685 + Total DFT energy = -29.708941862492 + One electron energy = -69.826421540937 + Coulomb energy = 30.442270169451 + Exchange-Corr. energy = -5.829793791524 + Nuclear repulsion energy = 15.505003300517 - Numeric. integr. density = 14.999998765645 + Numeric. integr. density = 15.000001269305 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -283462,16 +380589,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000001 0.000008 -0.000029 - 2 h -2.206262 -2.372499 1.988711 -0.000093 -0.000044 -0.000005 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000042 0.000012 0.000017 - 5 li 3.040228 -3.086863 -5.891238 -0.000001 -0.000012 0.000001 - 6 li 1.630662 -1.313606 1.581663 0.000158 0.000016 0.000017 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 -0.000004 0.000012 -0.000036 + 2 h -2.090977 -2.622103 2.102490 -0.000046 -0.000032 -0.000009 + 3 h 1.000476 8.617281 1.028269 -0.000055 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000054 0.000038 -0.000022 + 5 li 3.050125 -2.808062 -5.878423 -0.000018 -0.000018 0.000026 + 6 li 1.882127 -2.296714 1.826050 0.000165 -0.000031 0.000057 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(-) wall time: 4663.6 date: Tue Feb 3 06:29:07 2015 + atom: 6 xyz: 1(-) wall time: 318.1 date: Tue Sep 12 17:47:06 2017 NWChem DFT Module @@ -283480,19 +380607,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4557.2 - Time prior to 1st pass: 4557.2 + Time after variat. SCF: 318.3 + Time prior to 1st pass: 318.3 - Total DFT energy = -29.709004666536 - One electron energy = -69.914533719459 - Coulomb energy = 30.481319076441 - Exchange-Corr. energy = -5.830015238627 - Nuclear repulsion energy = 15.554225215108 + Total DFT energy = -29.708942257251 + One electron energy = -69.845383250988 + Coulomb energy = 30.451531836291 + Exchange-Corr. energy = -5.830049372003 + Nuclear repulsion energy = 15.514958529449 - Numeric. integr. density = 14.999998467957 + Numeric. integr. density = 15.000001063721 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -283507,16 +380634,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000050 0.000052 0.000028 - 2 h -2.206262 -2.372499 1.988711 0.000051 -0.000019 -0.000016 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000004 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 0.000027 0.000015 0.000010 - 5 li 3.040228 -3.086863 -5.891238 -0.000014 -0.000018 -0.000015 - 6 li 1.610662 -1.313606 1.581663 -0.000114 -0.000061 -0.000015 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000059 0.000026 0.000034 + 2 h -2.090977 -2.622103 2.102490 0.000108 -0.000024 -0.000017 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 0.000015 0.000039 -0.000023 + 5 li 3.050125 -2.808062 -5.878423 -0.000031 -0.000019 0.000009 + 6 li 1.862127 -2.296714 1.826050 -0.000132 -0.000057 0.000003 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(+) wall time: 4690.8 date: Tue Feb 3 06:29:35 2015 + atom: 6 xyz: 2(+) wall time: 320.1 date: Tue Sep 12 17:47:08 2017 NWChem DFT Module @@ -283525,19 +380652,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4583.3 - Time prior to 1st pass: 4583.3 + Time after variat. SCF: 320.3 + Time prior to 1st pass: 320.3 - Total DFT energy = -29.709005056087 - One electron energy = -69.901377040167 - Coulomb energy = 30.474654655074 - Exchange-Corr. energy = -5.829786314810 - Nuclear repulsion energy = 15.547503643816 + Total DFT energy = -29.708943099304 + One electron energy = -69.835192885780 + Coulomb energy = 30.446498531061 + Exchange-Corr. energy = -5.829896815866 + Nuclear repulsion energy = 15.509648071283 - Numeric. integr. density = 14.999998685651 + Numeric. integr. density = 15.000001185980 - Total iterative time = 6.8s + Total iterative time = 1.1s @@ -283552,16 +380679,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000007 0.000038 -0.000026 - 2 h -2.206262 -2.372499 1.988711 -0.000041 -0.000068 -0.000014 - 3 h 1.205989 8.546261 1.248440 -0.000073 0.000004 -0.000070 - 4 h 1.980549 -2.346259 -2.247220 -0.000011 -0.000018 0.000009 - 5 li 3.040228 -3.086863 -5.891238 -0.000008 -0.000013 -0.000011 - 6 li 1.620662 -1.303606 1.581663 0.000064 0.000031 0.000037 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000021 0.000037 -0.000008 + 2 h -2.090977 -2.622103 2.102490 0.000025 -0.000055 -0.000014 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000023 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000020 0.000012 -0.000026 + 5 li 3.050125 -2.808062 -5.878423 -0.000025 -0.000016 0.000017 + 6 li 1.872127 -2.286714 1.826050 0.000031 -0.000014 0.000042 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(-) wall time: 4707.0 date: Tue Feb 3 06:29:51 2015 + atom: 6 xyz: 2(-) wall time: 322.1 date: Tue Sep 12 17:47:10 2017 NWChem DFT Module @@ -283570,19 +380697,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4599.1 - Time prior to 1st pass: 4599.1 + Time after variat. SCF: 322.3 + Time prior to 1st pass: 322.3 - Total DFT energy = -29.709004601416 - One electron energy = -69.910252402809 - Coulomb energy = 30.479477814996 - Exchange-Corr. energy = -5.830013644473 - Nuclear repulsion energy = 15.551783630871 + Total DFT energy = -29.708942211742 + One electron energy = -69.836555114283 + Coulomb energy = 30.447268959072 + Exchange-Corr. energy = -5.829944567867 + Nuclear repulsion energy = 15.510288511336 - Numeric. integr. density = 14.999998540412 + Numeric. integr. density = 15.000001122505 - Total iterative time = 7.1s + Total iterative time = 1.1s @@ -283597,16 +380724,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000050 0.000021 0.000018 - 2 h -2.206262 -2.372499 1.988711 -0.000018 0.000001 -0.000007 - 3 h 1.205989 8.546261 1.248440 -0.000068 0.000005 -0.000065 - 4 h 1.980549 -2.346259 -2.247220 -0.000003 0.000050 0.000032 - 5 li 3.040228 -3.086863 -5.891238 -0.000009 -0.000020 -0.000007 - 6 li 1.620662 -1.323606 1.581663 -0.000014 -0.000075 -0.000040 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000034 0.000000 0.000006 + 2 h -2.090977 -2.622103 2.102490 0.000034 -0.000001 -0.000013 + 3 h 1.000476 8.617281 1.028269 -0.000055 -0.000024 -0.000053 + 4 h 2.083307 -2.588956 -2.145499 -0.000019 0.000065 -0.000019 + 5 li 3.050125 -2.808062 -5.878423 -0.000024 -0.000021 0.000018 + 6 li 1.872127 -2.306714 1.826050 0.000005 -0.000073 0.000018 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(+) wall time: 4723.5 date: Tue Feb 3 06:30:07 2015 + atom: 6 xyz: 3(+) wall time: 324.1 date: Tue Sep 12 17:47:12 2017 NWChem DFT Module @@ -283615,19 +380742,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4615.3 - Time prior to 1st pass: 4615.3 + Time after variat. SCF: 324.2 + Time prior to 1st pass: 324.2 - Total DFT energy = -29.709004420612 - One electron energy = -69.897196335244 - Coulomb energy = 30.472844092480 - Exchange-Corr. energy = -5.829780275724 - Nuclear repulsion energy = 15.545128097877 + Total DFT energy = -29.708941767977 + One electron energy = -69.826578841274 + Coulomb energy = 30.442348411411 + Exchange-Corr. energy = -5.829796068881 + Nuclear repulsion energy = 15.505084730766 - Numeric. integr. density = 14.999998844177 + Numeric. integr. density = 15.000001266019 - Total iterative time = 17.5s + Total iterative time = 1.1s @@ -283642,16 +380769,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 -0.000004 0.000008 -0.000026 - 2 h -2.206262 -2.372499 1.988711 -0.000019 -0.000033 -0.000045 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000002 0.000001 -0.000060 - 5 li 3.040228 -3.086863 -5.891238 -0.000012 -0.000020 -0.000017 - 6 li 1.620662 -1.313606 1.591663 0.000040 0.000015 0.000138 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 -0.000007 0.000012 -0.000031 + 2 h -2.090977 -2.622103 2.102490 0.000031 -0.000029 -0.000048 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000016 0.000035 -0.000098 + 5 li 3.050125 -2.808062 -5.878423 -0.000030 -0.000020 0.000006 + 6 li 1.872127 -2.296714 1.836050 0.000045 -0.000032 0.000176 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(-) wall time: 4750.5 date: Tue Feb 3 06:30:34 2015 + atom: 6 xyz: 3(-) wall time: 326.0 date: Tue Sep 12 17:47:14 2017 NWChem DFT Module @@ -283660,19 +380787,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4641.8 - Time prior to 1st pass: 4641.8 + Time after variat. SCF: 326.2 + Time prior to 1st pass: 326.2 - Total DFT energy = -29.709004439722 - One electron energy = -69.914455139102 - Coulomb energy = 30.481291259322 - Exchange-Corr. energy = -5.830017953611 - Nuclear repulsion energy = 15.554177393669 + Total DFT energy = -29.708942364885 + One electron energy = -69.845226970392 + Coulomb energy = 30.451454924965 + Exchange-Corr. energy = -5.830047321661 + Nuclear repulsion energy = 15.514877002202 - Numeric. integr. density = 14.999998391672 + Numeric. integr. density = 15.000001061844 - Total iterative time = 17.4s + Total iterative time = 1.1s @@ -283687,16 +380814,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000054 0.000052 0.000024 - 2 h -2.206262 -2.372499 1.988711 -0.000026 -0.000031 0.000024 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000004 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000013 0.000027 0.000089 - 5 li 3.040228 -3.086863 -5.891238 -0.000003 -0.000010 0.000004 - 6 li 1.620662 -1.313606 1.571663 0.000007 -0.000060 -0.000138 - 7 li -5.822012 -3.109543 3.123768 0.000000 0.000000 0.000000 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000062 0.000026 0.000029 + 2 h -2.090977 -2.622103 2.102490 0.000028 -0.000028 0.000022 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000023 0.000042 0.000055 + 5 li 3.050125 -2.808062 -5.878423 -0.000019 -0.000017 0.000029 + 6 li 1.872127 -2.296714 1.816050 -0.000009 -0.000056 -0.000118 + 7 li -5.809961 -2.840746 3.129570 0.000000 0.000000 0.000000 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(+) wall time: 4777.4 date: Tue Feb 3 06:31:01 2015 + atom: 7 xyz: 1(+) wall time: 328.0 date: Tue Sep 12 17:47:16 2017 NWChem DFT Module @@ -283705,19 +380832,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4668.4 - Time prior to 1st pass: 4668.4 + Time after variat. SCF: 328.2 + Time prior to 1st pass: 328.2 - Total DFT energy = -29.709004410147 - One electron energy = -69.916674589647 - Coulomb energy = 30.482784338601 - Exchange-Corr. energy = -5.830150277553 - Nuclear repulsion energy = 15.555036118451 + Total DFT energy = -29.708943573406 + One electron energy = -69.846618288560 + Coulomb energy = 30.452314089285 + Exchange-Corr. energy = -5.830087103395 + Nuclear repulsion energy = 15.515447729264 - Numeric. integr. density = 14.999998834778 + Numeric. integr. density = 14.999998435742 - Total iterative time = 7.1s + Total iterative time = 1.1s @@ -283732,16 +380859,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000015 0.000035 0.000028 - 2 h -2.206262 -2.372499 1.988711 -0.000139 -0.000054 0.000019 - 3 h 1.205989 8.546261 1.248440 -0.000071 0.000005 -0.000068 - 4 h 1.980549 -2.346259 -2.247220 -0.000006 0.000008 -0.000004 - 5 li 3.040228 -3.086863 -5.891238 -0.000003 -0.000013 -0.000005 - 6 li 1.620662 -1.313606 1.581663 0.000012 -0.000025 0.000011 - 7 li -5.812012 -3.109543 3.123768 0.000126 0.000028 -0.000043 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000029 0.000023 0.000031 + 2 h -2.090977 -2.622103 2.102490 -0.000101 -0.000037 0.000007 + 3 h 1.000476 8.617281 1.028269 -0.000052 -0.000020 -0.000053 + 4 h 2.083307 -2.588956 -2.145499 -0.000029 0.000033 -0.000044 + 5 li 3.050125 -2.808062 -5.878423 -0.000019 -0.000017 0.000021 + 6 li 1.872127 -2.296714 1.826050 0.000009 -0.000047 0.000042 + 7 li -5.799961 -2.840746 3.129570 0.000118 0.000022 -0.000052 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(-) wall time: 4793.6 date: Tue Feb 3 06:31:17 2015 + atom: 7 xyz: 1(-) wall time: 329.9 date: Tue Sep 12 17:47:18 2017 NWChem DFT Module @@ -283750,19 +380877,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4684.3 - Time prior to 1st pass: 4684.3 + Time after variat. SCF: 330.1 + Time prior to 1st pass: 330.1 - Total DFT energy = -29.709004287906 - One electron energy = -69.895003090237 - Coulomb energy = 30.471374845359 - Exchange-Corr. energy = -5.829651598956 - Nuclear repulsion energy = 15.544275555929 + Total DFT energy = -29.708941967891 + One electron energy = -69.825443498930 + Coulomb energy = 30.441763683947 + Exchange-Corr. energy = -5.829781086298 + Nuclear repulsion energy = 15.504518933389 - Numeric. integr. density = 14.999998418124 + Numeric. integr. density = 14.999998339522 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -283777,16 +380904,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000040 0.000024 -0.000034 - 2 h -2.206262 -2.372499 1.988711 0.000084 -0.000013 -0.000039 - 3 h 1.205989 8.546261 1.248440 -0.000069 0.000004 -0.000066 - 4 h 1.980549 -2.346259 -2.247220 -0.000008 0.000023 0.000042 - 5 li 3.040228 -3.086863 -5.891238 -0.000014 -0.000020 -0.000013 - 6 li 1.620662 -1.313606 1.581663 0.000038 -0.000020 -0.000012 - 7 li -5.832012 -3.109543 3.123768 -0.000136 -0.000015 0.000061 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000041 0.000022 -0.000029 + 2 h -2.090977 -2.622103 2.102490 0.000142 -0.000021 -0.000034 + 3 h 1.000476 8.617281 1.028269 -0.000050 -0.000022 -0.000054 + 4 h 2.083307 -2.588956 -2.145499 -0.000025 0.000038 -0.000011 + 5 li 3.050125 -2.808062 -5.878423 -0.000026 -0.000019 0.000019 + 6 li 1.872127 -2.296714 1.826050 0.000031 -0.000044 0.000024 + 7 li -5.819961 -2.840746 3.129570 -0.000156 0.000004 0.000037 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(+) wall time: 4809.6 date: Tue Feb 3 06:31:33 2015 + atom: 7 xyz: 2(+) wall time: 331.9 date: Tue Sep 12 17:47:20 2017 NWChem DFT Module @@ -283795,19 +380922,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4700.1 - Time prior to 1st pass: 4700.1 + Time after variat. SCF: 332.1 + Time prior to 1st pass: 332.1 - Total DFT energy = -29.709004945038 - One electron energy = -69.907396658436 - Coulomb energy = 30.477801972256 - Exchange-Corr. energy = -5.829912837852 - Nuclear repulsion energy = 15.550502578994 + Total DFT energy = -29.708942639265 + One electron energy = -69.836737285169 + Coulomb energy = 30.447298779203 + Exchange-Corr. energy = -5.829927928120 + Nuclear repulsion energy = 15.510423794822 - Numeric. integr. density = 14.999999018281 + Numeric. integr. density = 15.000001161357 - Total iterative time = 13.9s + Total iterative time = 1.1s @@ -283822,16 +380949,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000025 0.000032 0.000004 - 2 h -2.206262 -2.372499 1.988711 -0.000041 -0.000049 -0.000005 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000066 - 4 h 1.980549 -2.346259 -2.247220 -0.000008 0.000015 0.000004 - 5 li 3.040228 -3.086863 -5.891238 -0.000004 -0.000016 -0.000005 - 6 li 1.620662 -1.313606 1.581663 0.000018 -0.000021 0.000005 - 7 li -5.822012 -3.099543 3.123768 0.000014 0.000017 0.000002 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000028 0.000020 0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000024 -0.000041 -0.000012 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000020 0.000044 -0.000025 + 5 li 3.050125 -2.808062 -5.878423 -0.000024 -0.000021 0.000018 + 6 li 1.872127 -2.296714 1.826050 0.000016 -0.000041 0.000031 + 7 li -5.809961 -2.830746 3.129570 -0.000017 0.000019 -0.000007 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(-) wall time: 4832.9 date: Tue Feb 3 06:31:57 2015 + atom: 7 xyz: 2(-) wall time: 333.9 date: Tue Sep 12 17:47:22 2017 NWChem DFT Module @@ -283840,19 +380967,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4723.0 - Time prior to 1st pass: 4723.0 + Time after variat. SCF: 334.1 + Time prior to 1st pass: 334.1 - Total DFT energy = -29.709005045642 - One electron energy = -69.904209483233 - Coulomb energy = 30.476298772941 - Exchange-Corr. energy = -5.829881008391 - Nuclear repulsion energy = 15.548786673041 + Total DFT energy = -29.708942902911 + One electron energy = -69.835023359237 + Coulomb energy = 30.446475705359 + Exchange-Corr. energy = -5.829913881590 + Nuclear repulsion energy = 15.509518632557 - Numeric. integr. density = 14.999998268181 + Numeric. integr. density = 15.000001164931 - Total iterative time = 14.2s + Total iterative time = 1.1s @@ -283867,16 +380994,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000026 0.000027 -0.000005 - 2 h -2.206262 -2.372499 1.988711 -0.000002 -0.000014 -0.000016 - 3 h 1.205989 8.546261 1.248440 -0.000071 0.000004 -0.000068 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000012 0.000023 - 5 li 3.040228 -3.086863 -5.891238 -0.000011 -0.000015 -0.000009 - 6 li 1.620662 -1.313606 1.581663 0.000028 -0.000023 -0.000003 - 7 li -5.822012 -3.119543 3.123768 -0.000030 -0.000006 0.000014 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000018 -0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000036 -0.000015 -0.000015 + 3 h 1.000476 8.617281 1.028269 -0.000054 -0.000024 -0.000052 + 4 h 2.083307 -2.588956 -2.145499 -0.000019 0.000034 -0.000020 + 5 li 3.050125 -2.808062 -5.878423 -0.000025 -0.000016 0.000017 + 6 li 1.872127 -2.296714 1.826050 0.000019 -0.000047 0.000029 + 7 li -5.809961 -2.850746 3.129570 -0.000031 0.000006 -0.000003 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(+) wall time: 4856.9 date: Tue Feb 3 06:32:21 2015 + atom: 7 xyz: 3(+) wall time: 335.9 date: Tue Sep 12 17:47:24 2017 NWChem DFT Module @@ -283885,19 +381012,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4745.9 - Time prior to 1st pass: 4745.9 + Time after variat. SCF: 336.0 + Time prior to 1st pass: 336.0 - Total DFT energy = -29.709004879524 - One electron energy = -69.899306111513 - Coulomb energy = 30.473742578892 - Exchange-Corr. energy = -5.829817758001 - Nuclear repulsion energy = 15.546376411098 + Total DFT energy = -29.708942396131 + One electron energy = -69.829887050834 + Coulomb energy = 30.444053061517 + Exchange-Corr. energy = -5.829882981268 + Nuclear repulsion energy = 15.506774574454 - Numeric. integr. density = 14.999998592793 + Numeric. integr. density = 14.999998573117 - Total iterative time = 18.0s + Total iterative time = 0.9s @@ -283912,16 +381039,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000035 0.000029 -0.000013 - 2 h -2.206262 -2.372499 1.988711 0.000015 -0.000023 -0.000032 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000005 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000004 0.000010 0.000004 - 5 li 3.040228 -3.086863 -5.891238 -0.000005 -0.000013 -0.000003 - 6 li 1.620662 -1.313606 1.581663 0.000019 -0.000023 0.000007 - 7 li -5.822012 -3.109543 3.133768 -0.000057 -0.000001 0.000042 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000041 0.000022 -0.000009 + 2 h -2.090977 -2.622103 2.102490 0.000060 -0.000025 -0.000030 + 3 h 1.000476 8.617281 1.028269 -0.000051 -0.000023 -0.000055 + 4 h 2.083307 -2.588956 -2.145499 -0.000023 0.000035 -0.000043 + 5 li 3.050125 -2.808062 -5.878423 -0.000018 -0.000018 0.000027 + 6 li 1.872127 -2.296714 1.826050 0.000014 -0.000043 0.000039 + 7 li -5.809961 -2.840746 3.139570 -0.000067 0.000009 0.000022 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(-) wall time: 4885.3 date: Tue Feb 3 06:32:49 2015 + atom: 7 xyz: 3(-) wall time: 337.6 date: Tue Sep 12 17:47:25 2017 NWChem DFT Module @@ -283930,19 +381057,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4772.5 - Time prior to 1st pass: 4772.5 + Time after variat. SCF: 337.7 + Time prior to 1st pass: 337.7 - Total DFT energy = -29.709005029115 - One electron energy = -69.912325519877 - Coulomb energy = 30.480379251194 - Exchange-Corr. energy = -5.829979532882 - Nuclear repulsion energy = 15.552920772450 + Total DFT energy = -29.708943976013 + One electron energy = -69.842412399636 + Coulomb energy = 30.450307365019 + Exchange-Corr. energy = -5.830015422345 + Nuclear repulsion energy = 15.513176480949 - Numeric. integr. density = 14.999998641665 + Numeric. integr. density = 14.999998154684 - Total iterative time = 17.3s + Total iterative time = 1.1s @@ -283957,16 +381084,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000016 0.000031 0.000011 - 2 h -2.206262 -2.372499 1.988711 -0.000060 -0.000041 0.000011 - 3 h 1.205989 8.546261 1.248440 -0.000070 0.000004 -0.000067 - 4 h 1.980549 -2.346259 -2.247220 -0.000011 0.000017 0.000024 - 5 li 3.040228 -3.086863 -5.891238 -0.000010 -0.000018 -0.000011 - 6 li 1.620662 -1.313606 1.581663 0.000027 -0.000022 -0.000005 - 7 li -5.822012 -3.109543 3.113768 0.000041 0.000012 -0.000026 - 8 h 2.336247 8.573727 2.359836 0.000000 0.000000 0.000000 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000022 0.000013 + 2 h -2.090977 -2.622103 2.102490 -0.000014 -0.000032 0.000002 + 3 h 1.000476 8.617281 1.028269 -0.000051 -0.000020 -0.000054 + 4 h 2.083307 -2.588956 -2.145499 -0.000031 0.000035 -0.000016 + 5 li 3.050125 -2.808062 -5.878423 -0.000026 -0.000017 0.000016 + 6 li 1.872127 -2.296714 1.826050 0.000025 -0.000046 0.000028 + 7 li -5.809961 -2.840746 3.119570 0.000024 0.000015 -0.000038 + 8 h 2.106205 8.833414 2.143230 0.000000 0.000000 0.000000 - atom: 8 xyz: 1(+) wall time: 4911.9 date: Tue Feb 3 06:33:16 2015 + atom: 8 xyz: 1(+) wall time: 339.6 date: Tue Sep 12 17:47:27 2017 NWChem DFT Module @@ -283975,19 +381102,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4798.6 - Time prior to 1st pass: 4798.6 + Time after variat. SCF: 339.7 + Time prior to 1st pass: 339.7 - Total DFT energy = -29.708998325801 - One electron energy = -69.900902889422 - Coulomb energy = 30.474322927980 - Exchange-Corr. energy = -5.829057424955 - Nuclear repulsion energy = 15.546639060596 + Total DFT energy = -29.708936703733 + One electron energy = -69.831398827509 + Coulomb energy = 30.444689197791 + Exchange-Corr. energy = -5.829275398751 + Nuclear repulsion energy = 15.507048324735 - Numeric. integr. density = 14.999998230828 + Numeric. integr. density = 15.000000887523 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -284002,16 +381129,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000029 -0.000003 - 2 h -2.206262 -2.372499 1.988711 -0.000027 -0.000033 -0.000010 - 3 h 1.205989 8.546261 1.248440 -0.001234 -0.000024 -0.001201 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000016 0.000019 - 5 li 3.040228 -3.086863 -5.891238 -0.000009 -0.000016 -0.000009 - 6 li 1.620662 -1.313606 1.581663 0.000025 -0.000022 -0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000006 0.000006 0.000009 - 8 h 2.346247 8.573727 2.359836 0.001230 0.000044 0.001196 + 1 li -2.164538 -2.952045 -2.150961 0.000028 0.000018 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000029 -0.000028 -0.000013 + 3 h 1.000476 8.617281 1.028269 -0.001180 -0.000242 -0.001177 + 4 h 2.083307 -2.588956 -2.145499 -0.000020 0.000039 -0.000022 + 5 li 3.050125 -2.808062 -5.878423 -0.000025 -0.000019 0.000017 + 6 li 1.872127 -2.296714 1.826050 0.000018 -0.000044 0.000030 + 7 li -5.809961 -2.840746 3.129570 -0.000024 0.000013 -0.000005 + 8 h 2.116205 8.833414 2.143230 0.001174 0.000263 0.001171 - atom: 8 xyz: 1(-) wall time: 4928.0 date: Tue Feb 3 06:33:32 2015 + atom: 8 xyz: 1(-) wall time: 341.6 date: Tue Sep 12 17:47:29 2017 NWChem DFT Module @@ -284020,19 +381147,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4814.2 - Time prior to 1st pass: 4814.2 + Time after variat. SCF: 341.7 + Time prior to 1st pass: 341.7 - Total DFT energy = -29.708999586309 - One electron energy = -69.910756800090 - Coulomb energy = 30.479829826096 - Exchange-Corr. energy = -5.830745512816 - Nuclear repulsion energy = 15.552672900501 + Total DFT energy = -29.708937623495 + One electron energy = -69.840367753593 + Coulomb energy = 30.449080331055 + Exchange-Corr. energy = -5.830566297859 + Nuclear repulsion energy = 15.512916096902 - Numeric. integr. density = 14.999998899852 + Numeric. integr. density = 15.000001334197 - Total iterative time = 6.8s + Total iterative time = 1.1s @@ -284047,16 +381174,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000030 -0.000004 - 2 h -2.206262 -2.372499 1.988711 -0.000029 -0.000034 -0.000011 - 3 h 1.205989 8.546261 1.248440 0.001100 0.000034 0.001093 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000015 0.000020 - 5 li 3.040228 -3.086863 -5.891238 -0.000008 -0.000016 -0.000009 - 6 li 1.620662 -1.313606 1.581663 0.000025 -0.000023 -0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000005 0.000007 0.000009 - 8 h 2.326247 8.573727 2.359836 -0.001104 -0.000012 -0.001098 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000019 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000030 -0.000028 -0.000014 + 3 h 1.000476 8.617281 1.028269 0.001076 0.000199 0.001098 + 4 h 2.083307 -2.588956 -2.145499 -0.000020 0.000038 -0.000023 + 5 li 3.050125 -2.808062 -5.878423 -0.000024 -0.000018 0.000018 + 6 li 1.872127 -2.296714 1.826050 0.000017 -0.000043 0.000030 + 7 li -5.809961 -2.840746 3.129570 -0.000024 0.000013 -0.000005 + 8 h 2.096205 8.833414 2.143230 -0.001082 -0.000179 -0.001103 - atom: 8 xyz: 2(+) wall time: 4944.1 date: Tue Feb 3 06:33:48 2015 + atom: 8 xyz: 2(+) wall time: 343.5 date: Tue Sep 12 17:47:31 2017 NWChem DFT Module @@ -284065,19 +381192,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4829.7 - Time prior to 1st pass: 4829.7 + Time after variat. SCF: 343.7 + Time prior to 1st pass: 343.7 - Total DFT energy = -29.709004983145 - One electron energy = -69.904119293533 - Coulomb energy = 30.476234873822 - Exchange-Corr. energy = -5.829873748185 - Nuclear repulsion energy = 15.548753184751 + Total DFT energy = -29.708943051489 + One electron energy = -69.833681253641 + Coulomb energy = 30.445884986068 + Exchange-Corr. energy = -5.829803120493 + Nuclear repulsion energy = 15.508656336578 - Numeric. integr. density = 14.999998586443 + Numeric. integr. density = 14.999998877875 - Total iterative time = 7.1s + Total iterative time = 1.1s @@ -284092,16 +381219,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000029 0.000030 -0.000005 - 2 h -2.206262 -2.372499 1.988711 -0.000030 -0.000034 -0.000010 - 3 h 1.205989 8.546261 1.248440 -0.000103 0.000000 -0.000099 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000016 0.000022 - 5 li 3.040228 -3.086863 -5.891238 -0.000009 -0.000017 -0.000010 - 6 li 1.620662 -1.313606 1.581663 0.000025 -0.000022 -0.000002 - 7 li -5.822012 -3.109543 3.123768 -0.000004 0.000007 0.000009 - 8 h 2.336247 8.583727 2.359836 0.000099 0.000020 0.000095 + 1 li -2.164538 -2.952045 -2.150961 0.000036 0.000021 -0.000001 + 2 h -2.090977 -2.622103 2.102490 0.000020 -0.000030 -0.000016 + 3 h 1.000476 8.617281 1.028269 -0.000278 -0.000068 -0.000279 + 4 h 2.083307 -2.588956 -2.145499 -0.000025 0.000036 -0.000025 + 5 li 3.050125 -2.808062 -5.878423 -0.000026 -0.000019 0.000018 + 6 li 1.872127 -2.296714 1.826050 0.000020 -0.000047 0.000033 + 7 li -5.809961 -2.840746 3.129570 -0.000020 0.000014 -0.000004 + 8 h 2.106205 8.843414 2.143230 0.000273 0.000093 0.000274 - atom: 8 xyz: 2(-) wall time: 4960.6 date: Tue Feb 3 06:34:04 2015 + atom: 8 xyz: 2(-) wall time: 345.5 date: Tue Sep 12 17:47:33 2017 NWChem DFT Module @@ -284110,19 +381237,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4845.9 - Time prior to 1st pass: 4845.9 + Time after variat. SCF: 345.6 + Time prior to 1st pass: 345.6 - Total DFT energy = -29.709005222662 - One electron energy = -69.907498634270 - Coulomb energy = 30.477891075540 - Exchange-Corr. energy = -5.829919929266 - Nuclear repulsion energy = 15.550522265334 + Total DFT energy = -29.708942491266 + One electron energy = -69.838247073912 + Coulomb energy = 30.448081542825 + Exchange-Corr. energy = -5.830051306652 + Nuclear repulsion energy = 15.511274346474 - Numeric. integr. density = 14.999998642817 + Numeric. integr. density = 14.999999259607 - Total iterative time = 7.0s + Total iterative time = 1.1s @@ -284137,16 +381264,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000029 0.000029 -0.000005 - 2 h -2.206262 -2.372499 1.988711 -0.000030 -0.000034 -0.000011 - 3 h 1.205989 8.546261 1.248440 -0.000048 0.000008 -0.000045 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000017 0.000022 - 5 li 3.040228 -3.086863 -5.891238 -0.000009 -0.000017 -0.000010 - 6 li 1.620662 -1.313606 1.581663 0.000026 -0.000023 -0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000005 0.000007 0.000009 - 8 h 2.336247 8.563727 2.359836 0.000043 0.000013 0.000040 + 1 li -2.164538 -2.952045 -2.150961 0.000029 0.000021 0.000003 + 2 h -2.090977 -2.622103 2.102490 0.000027 -0.000027 -0.000012 + 3 h 1.000476 8.617281 1.028269 0.000164 0.000018 0.000163 + 4 h 2.083307 -2.588956 -2.145499 -0.000024 0.000036 -0.000028 + 5 li 3.050125 -2.808062 -5.878423 -0.000022 -0.000018 0.000022 + 6 li 1.872127 -2.296714 1.826050 0.000018 -0.000042 0.000032 + 7 li -5.809961 -2.840746 3.129570 -0.000022 0.000012 -0.000009 + 8 h 2.106205 8.823414 2.143230 -0.000170 0.000001 -0.000169 - atom: 8 xyz: 3(+) wall time: 4976.6 date: Tue Feb 3 06:34:20 2015 + atom: 8 xyz: 3(+) wall time: 347.5 date: Tue Sep 12 17:47:35 2017 NWChem DFT Module @@ -284155,19 +381282,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4861.8 - Time prior to 1st pass: 4861.8 + Time after variat. SCF: 347.6 + Time prior to 1st pass: 347.6 - Total DFT energy = -29.708998556881 - One electron energy = -69.900968748183 - Coulomb energy = 30.474357774448 - Exchange-Corr. energy = -5.829070956180 - Nuclear repulsion energy = 15.546683373035 + Total DFT energy = -29.708936808892 + One electron energy = -69.831391746783 + Coulomb energy = 30.444705590586 + Exchange-Corr. energy = -5.829273322501 + Nuclear repulsion energy = 15.507022669806 - Numeric. integr. density = 14.999998508110 + Numeric. integr. density = 15.000000420351 - Total iterative time = 7.0s + Total iterative time = 1.1s @@ -284182,16 +381309,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000030 -0.000004 - 2 h -2.206262 -2.372499 1.988711 -0.000029 -0.000034 -0.000010 - 3 h 1.205989 8.546261 1.248440 -0.001204 -0.000023 -0.001193 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000016 0.000020 - 5 li 3.040228 -3.086863 -5.891238 -0.000008 -0.000016 -0.000010 - 6 li 1.620662 -1.313606 1.581663 0.000025 -0.000023 -0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000005 0.000006 0.000009 - 8 h 2.336247 8.573727 2.369836 0.001200 0.000044 0.001188 + 1 li -2.164538 -2.952045 -2.150961 0.000031 0.000019 -0.000003 + 2 h -2.090977 -2.622103 2.102490 0.000024 -0.000028 -0.000013 + 3 h 1.000476 8.617281 1.028269 -0.001179 -0.000243 -0.001196 + 4 h 2.083307 -2.588956 -2.145499 -0.000021 0.000039 -0.000022 + 5 li 3.050125 -2.808062 -5.878423 -0.000026 -0.000019 0.000017 + 6 li 1.872127 -2.296714 1.826050 0.000019 -0.000044 0.000031 + 7 li -5.809961 -2.840746 3.129570 -0.000021 0.000013 -0.000004 + 8 h 2.106205 8.833414 2.153230 0.001173 0.000264 0.001191 - atom: 8 xyz: 3(-) wall time: 4992.8 date: Tue Feb 3 06:34:37 2015 + atom: 8 xyz: 3(-) wall time: 349.4 date: Tue Sep 12 17:47:37 2017 NWChem DFT Module @@ -284200,19 +381327,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 4877.5 - Time prior to 1st pass: 4877.5 + Time after variat. SCF: 349.6 + Time prior to 1st pass: 349.6 - Total DFT energy = -29.708999768078 - One electron energy = -69.910689536112 - Coulomb energy = 30.479794116257 - Exchange-Corr. energy = -5.830731673040 - Nuclear repulsion energy = 15.552627324817 + Total DFT energy = -29.708937211732 + One electron energy = -69.840435997782 + Coulomb energy = 30.449130608910 + Exchange-Corr. energy = -5.830574192685 + Nuclear repulsion energy = 15.512942369824 - Numeric. integr. density = 14.999998625507 + Numeric. integr. density = 15.000000322411 - Total iterative time = 6.9s + Total iterative time = 1.1s @@ -284227,95 +381354,95 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -2.108637 -3.549151 -2.109234 0.000028 0.000030 -0.000003 - 2 h -2.206262 -2.372499 1.988711 -0.000027 -0.000033 -0.000010 - 3 h 1.205989 8.546261 1.248440 0.001089 0.000032 0.001064 - 4 h 1.980549 -2.346259 -2.247220 -0.000007 0.000015 0.000019 - 5 li 3.040228 -3.086863 -5.891238 -0.000009 -0.000016 -0.000008 - 6 li 1.620662 -1.313606 1.581663 0.000024 -0.000022 -0.000001 - 7 li -5.822012 -3.109543 3.123768 -0.000005 0.000006 0.000009 - 8 h 2.336247 8.573727 2.349836 -0.001093 -0.000012 -0.001068 + 1 li -2.164538 -2.952045 -2.150961 0.000027 0.000020 0.000002 + 2 h -2.090977 -2.622103 2.102490 0.000030 -0.000028 -0.000013 + 3 h 1.000476 8.617281 1.028269 0.001097 0.000201 0.001095 + 4 h 2.083307 -2.588956 -2.145499 -0.000022 0.000037 -0.000026 + 5 li 3.050125 -2.808062 -5.878423 -0.000022 -0.000018 0.000020 + 6 li 1.872127 -2.296714 1.826050 0.000017 -0.000043 0.000032 + 7 li -5.809961 -2.840746 3.129570 -0.000024 0.000013 -0.000007 + 8 h 2.106205 8.833414 2.133230 -0.001103 -0.000181 -0.001102 finite difference hessian delta = 1.000000000000000E-002 - 1 2 3 4 5 6 7 8 - 1 0.00858673 0.00239870 0.00087234 -0.00101237 0.00062827 0.00140918 0.00005860 0.00001408 - 2 0.00239870 0.00327535 0.00235850 -0.00071188 -0.00205744 0.00006804 0.00001134 -0.00000654 - 3 0.00087234 0.00235850 0.00845510 -0.00329514 -0.00132610 -0.00302706 -0.00002499 0.00000918 - 4 -0.00101237 -0.00071188 -0.00329514 0.02221809 0.00347997 -0.00638775 -0.00003873 -0.00000116 - 5 0.00062827 -0.00205744 -0.00132610 0.00347997 0.00555212 -0.00024776 -0.00002196 -0.00000404 - 6 0.00140918 0.00006804 -0.00302706 -0.00638775 -0.00024776 0.01011235 -0.00000691 -0.00001699 - 7 0.00005860 0.00001134 -0.00002499 -0.00003873 -0.00002196 -0.00000691 0.11671761 0.00279878 - 8 0.00001408 -0.00000654 0.00000918 -0.00000116 -0.00000404 -0.00001699 0.00279878 0.00042510 - 9 -0.00002588 0.00003599 0.00006185 0.00006734 -0.00001316 -0.00002171 0.11466999 0.00274407 - 10 -0.00314364 0.00006312 0.00156171 -0.00118944 -0.00014386 0.00141137 0.00002236 -0.00000908 - 11 -0.00132637 -0.00204715 0.00071796 0.00144654 0.00111013 -0.00013906 -0.00003503 -0.00001594 - 12 -0.00321855 -0.00068827 -0.00087493 0.00695326 0.00146620 -0.00134897 0.00000604 0.00000597 - 13 -0.00116300 -0.00011589 0.00091087 -0.00114145 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-0.0002 -0.0001 + 16 0.0013 0.0027 -0.0011 -0.0002 -0.0006 0.0000 0.0001 0.0001 + 17 0.0029 0.0012 -0.0002 0.0003 0.0001 -0.0000 -0.0002 -0.0001 + 18 0.0012 0.0147 0.0009 0.0001 0.0005 0.0000 0.0000 -0.0001 + 19 -0.0002 0.0009 0.0137 0.0008 -0.0045 0.0000 0.0001 0.0001 + 20 0.0003 0.0001 0.0008 0.0006 -0.0003 0.0000 0.0001 -0.0000 + 21 0.0001 0.0005 -0.0045 -0.0003 0.0030 0.0000 0.0002 0.0001 + 22 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1128 0.0221 0.1138 + 23 -0.0002 0.0000 0.0001 0.0001 0.0002 0.0221 0.0046 0.0222 + 24 -0.0001 -0.0001 0.0001 -0.0000 0.0001 0.1138 0.0222 0.1146 finite difference derivative dipole; delta = 1.000000000000000E-002 @@ -284323,92 +381450,91 @@ task dft frequencies numerical X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = -0.2679 [ -1.2866] - d_dipole_x/ = 0.0778 [ 0.3738] - d_dipole_x/ = 0.5942 [ 2.8541] - d_dipole_x/ = 0.5065 [ 2.4328] - d_dipole_x/ = 0.1229 [ 0.5901] - d_dipole_x/ = -0.1092 [ -0.5246] - d_dipole_x/ = 0.0158 [ 0.0758] - d_dipole_x/ = -0.0137 [ -0.0656] - d_dipole_x/ = -0.0327 [ -0.1571] - d_dipole_x/ = -0.3364 [ -1.6156] - d_dipole_x/ = -0.3702 [ -1.7782] - d_dipole_x/ = -1.0049 [ -4.8267] - d_dipole_x/ = 0.5934 [ 2.8504] - d_dipole_x/ = 0.1870 [ 0.8981] - d_dipole_x/ = 0.5252 [ 2.5228] - d_dipole_x/ = 0.2462 [ 1.1825] - d_dipole_x/ = 0.0209 [ 0.1005] - d_dipole_x/ = 0.4049 [ 1.9449] - d_dipole_x/ = 0.0931 [ 0.4472] - d_dipole_x/ = -0.0873 [ -0.4195] - d_dipole_x/ = -0.1904 [ -0.9145] - d_dipole_x/ = -0.0149 [ -0.0716] - d_dipole_x/ = 0.0095 [ 0.0454] - d_dipole_x/ = 0.0376 [ 0.1808] + d_dipole_x/ = -0.2850 [ -1.3691] + d_dipole_x/ = 0.0202 [ 0.0969] + d_dipole_x/ = 0.6241 [ 2.9978] + d_dipole_x/ = 0.6044 [ 2.9028] + d_dipole_x/ = 0.0332 [ 0.1597] + d_dipole_x/ = -0.0823 [ -0.3953] + d_dipole_x/ = -0.0074 [ -0.0353] + d_dipole_x/ = -0.0061 [ -0.0294] + d_dipole_x/ = 0.0096 [ 0.0460] + d_dipole_x/ = -0.3947 [ -1.8959] + d_dipole_x/ = -0.1052 [ -0.5055] + d_dipole_x/ = -1.0615 [ -5.0987] + d_dipole_x/ = 0.6389 [ 3.0688] + d_dipole_x/ = 0.0397 [ 0.1909] + d_dipole_x/ = 0.3410 [ 1.6377] + d_dipole_x/ = 0.2503 [ 1.2025] + d_dipole_x/ = 0.0036 [ 0.0174] + d_dipole_x/ = 0.4069 [ 1.9545] + d_dipole_x/ = 0.2597 [ 1.2473] + d_dipole_x/ = -0.0142 [ -0.0680] + d_dipole_x/ = -0.2520 [ -1.2106] + d_dipole_x/ = 0.0134 [ 0.0642] + d_dipole_x/ = 0.0211 [ 0.1014] + d_dipole_x/ = 0.0092 [ 0.0442] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0955 [ 0.4587] - d_dipole_y/ = 0.1096 [ 0.5266] - d_dipole_y/ = 0.0926 [ 0.4447] - d_dipole_y/ = -0.1287 [ -0.6184] - d_dipole_y/ = -0.1306 [ -0.6272] - d_dipole_y/ = -0.1015 [ -0.4873] - d_dipole_y/ = -0.0218 [ -0.1048] - d_dipole_y/ = -0.0069 [ -0.0330] - d_dipole_y/ = -0.0207 [ -0.0995] - d_dipole_y/ = -0.1064 [ -0.5112] - d_dipole_y/ = -0.1292 [ -0.6206] - d_dipole_y/ = -0.1288 [ -0.6189] - d_dipole_y/ = 0.0257 [ 0.1235] - d_dipole_y/ = 0.3187 [ 1.5307] - d_dipole_y/ = 0.0815 [ 0.3913] - d_dipole_y/ = 0.0268 [ 0.1286] - d_dipole_y/ = 0.6656 [ 3.1969] - d_dipole_y/ = 0.0266 [ 0.1276] - d_dipole_y/ = 0.0820 [ 0.3940] - d_dipole_y/ = 0.3249 [ 1.5606] - d_dipole_y/ = 0.0236 [ 0.1135] - d_dipole_y/ = 0.0205 [ 0.0985] - d_dipole_y/ = -0.0016 [ -0.0075] - d_dipole_y/ = 0.0212 [ 0.1018] + d_dipole_y/ = 0.0293 [ 0.1408] + d_dipole_y/ = -0.0110 [ -0.0529] + d_dipole_y/ = 0.0301 [ 0.1443] + d_dipole_y/ = -0.0353 [ -0.1696] + d_dipole_y/ = -0.0732 [ -0.3516] + d_dipole_y/ = -0.0339 [ -0.1628] + d_dipole_y/ = -0.0153 [ -0.0733] + d_dipole_y/ = 0.0017 [ 0.0082] + d_dipole_y/ = -0.0154 [ -0.0738] + d_dipole_y/ = -0.0377 [ -0.1812] + d_dipole_y/ = -0.0736 [ -0.3535] + d_dipole_y/ = -0.0403 [ -0.1937] + d_dipole_y/ = 0.0030 [ 0.0144] + d_dipole_y/ = 0.2829 [ 1.3590] + d_dipole_y/ = 0.0311 [ 0.1495] + d_dipole_y/ = 0.0061 [ 0.0291] + d_dipole_y/ = 0.5812 [ 2.7919] + d_dipole_y/ = 0.0065 [ 0.0313] + d_dipole_y/ = 0.0330 [ 0.1587] + d_dipole_y/ = 0.2903 [ 1.3942] + d_dipole_y/ = -0.0016 [ -0.0079] + d_dipole_y/ = 0.0160 [ 0.0767] + d_dipole_y/ = 0.0068 [ 0.0329] + d_dipole_y/ = 0.0165 [ 0.0792] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.5743 [ 2.7585] - d_dipole_z/ = 0.1223 [ 0.5875] - d_dipole_z/ = -0.3170 [ -1.5225] - d_dipole_z/ = -1.0116 [ -4.8587] - d_dipole_z/ = -0.3566 [ -1.7130] - d_dipole_z/ = -0.2856 [ -1.3716] - d_dipole_z/ = -0.0343 [ -0.1647] - d_dipole_z/ = -0.0109 [ -0.0524] - d_dipole_z/ = 0.0218 [ 0.1047] - d_dipole_z/ = -0.0601 [ -0.2885] - d_dipole_z/ = 0.1422 [ 0.6829] - d_dipole_z/ = 0.5378 [ 2.5834] - d_dipole_z/ = -0.2266 [ -1.0885] - d_dipole_z/ = -0.1089 [ -0.5229] - d_dipole_z/ = 0.0585 [ 0.2809] - d_dipole_z/ = 0.4008 [ 1.9252] - d_dipole_z/ = 0.0135 [ 0.0650] - d_dipole_z/ = 0.2250 [ 1.0807] - d_dipole_z/ = 0.5191 [ 2.4933] - d_dipole_z/ = 0.1872 [ 0.8990] - d_dipole_z/ = 0.5699 [ 2.7374] - d_dipole_z/ = 0.0334 [ 0.1604] - d_dipole_z/ = 0.0088 [ 0.0423] - d_dipole_z/ = -0.0134 [ -0.0644] + d_dipole_z/ = 0.6301 [ 3.0266] + d_dipole_z/ = 0.0322 [ 0.1547] + d_dipole_z/ = -0.2969 [ -1.4260] + d_dipole_z/ = -1.1306 [ -5.4304] + d_dipole_z/ = -0.1058 [ -0.5083] + d_dipole_z/ = -0.3703 [ -1.7787] + d_dipole_z/ = 0.0001 [ 0.0004] + d_dipole_z/ = -0.0209 [ -0.1004] + d_dipole_z/ = -0.0161 [ -0.0772] + d_dipole_z/ = -0.0611 [ -0.2933] + d_dipole_z/ = 0.0333 [ 0.1600] + d_dipole_z/ = 0.5403 [ 2.5950] + d_dipole_z/ = -0.2571 [ -1.2351] + d_dipole_z/ = -0.0118 [ -0.0566] + d_dipole_z/ = 0.2485 [ 1.1937] + d_dipole_z/ = 0.4053 [ 1.9469] + d_dipole_z/ = 0.0089 [ 0.0426] + d_dipole_z/ = 0.2344 [ 1.1261] + d_dipole_z/ = 0.3430 [ 1.6477] + d_dipole_z/ = 0.0473 [ 0.2271] + d_dipole_z/ = 0.6399 [ 3.0734] + d_dipole_z/ = -0.0010 [ -0.0050] + d_dipole_z/ = 0.0052 [ 0.0249] + d_dipole_z/ = 0.0052 [ 0.0250] - triangle hessian written to - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.hess - derivative dipole written to - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.fd_ddipol - e + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/metagga_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/metagga_dat.fd_ddipole + triangle hessian written to /scratch/metagga_dat.hess + derivative dipole written to /scratch/metagga_dat.fd_ddipole Deleting state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /scratch/metagga_dat.movecs @@ -284425,14 +381551,14 @@ task dft frequencies numerical ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 -2.1086366D+00 -3.5491514D+00 -2.1092340D+00 7.0160000D+00 - H 2 -2.2062619D+00 -2.3724988D+00 1.9887109D+00 1.0078250D+00 - H 3 1.2059886D+00 8.5462613D+00 1.2484403D+00 1.0078250D+00 - H 4 1.9805486D+00 -2.3462587D+00 -2.2472203D+00 1.0078250D+00 - Li 5 3.0402283D+00 -3.0868626D+00 -5.8912380D+00 7.0160000D+00 - Li 6 1.6206621D+00 -1.3136055D+00 1.5816630D+00 7.0160000D+00 - Li 7 -5.8220121D+00 -3.1095428D+00 3.1237678D+00 7.0160000D+00 - H 8 2.3362471D+00 8.5737270D+00 2.3598357D+00 1.0078250D+00 + Li 1 -2.1645376D+00 -2.9520453D+00 -2.1509611D+00 7.0160000D+00 + H 2 -2.0909770D+00 -2.6221027D+00 2.1024901D+00 1.0078250D+00 + H 3 1.0004757D+00 8.6172805D+00 1.0282689D+00 1.0078250D+00 + H 4 2.0833069D+00 -2.5889560D+00 -2.1454991D+00 1.0078250D+00 + Li 5 3.0501255D+00 -2.8080623D+00 -5.8784231D+00 7.0160000D+00 + Li 6 1.8721275D+00 -2.2967143D+00 1.8260501D+00 7.0160000D+00 + Li 7 -5.8099614D+00 -2.8407460D+00 3.1295699D+00 7.0160000D+00 + H 8 2.1062045D+00 8.8334145D+00 2.1432298D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -284445,56 +381571,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 1.22388D+00 - 2 3.41890D-01 4.66840D-01 - 3 1.24336D-01 3.36160D-01 1.20512D+00 - 4 -3.80716D-01 -2.67712D-01 -1.23919D+00 2.20456D+01 - 5 2.36270D-01 -7.73729D-01 -4.98700D-01 3.45295D+00 5.50902D+00 - 6 5.29944D-01 2.55867D-02 -1.13837D+00 -6.33815D+00 -2.45832D-01 1.00338D+01 - 7 2.20371D-02 4.26323D-03 -9.39935D-03 -3.84305D-02 -2.17943D-02 -6.85717D-03 1.15811D+02 - 8 5.29605D-03 -2.46047D-03 3.45379D-03 -1.14986D-03 -4.01337D-03 -1.68571D-02 2.77705D+00 4.21804D-01 - 9 -9.73420D-03 1.35337D-02 2.32602D-02 6.68168D-02 -1.30549D-02 -2.15388D-02 1.13780D+02 2.72276D+00 1.11990D+02 - 10 -1.18221D+00 2.37388D-02 5.87303D-01 -1.18021D+00 -1.42739D-01 1.40041D+00 2.21861D-02 -9.00619D-03 2.02186D-02 9.72896D+00 - 11 -4.98801D-01 -7.69859D-01 2.69999D-01 1.43531D+00 1.10151D+00 -1.37980D-01 -3.47545D-02 -1.58140D-02 -3.70252D-02 -2.06345D-01 - 12 -1.21038D+00 -2.58835D-01 -3.29031D-01 6.89927D+00 1.45482D+00 -1.33849D+00 5.99270D-03 5.92504D-03 5.78853D-03 -6.19406D+00 - 13 -1.65764D-01 -1.65180D-02 1.29827D-01 -4.29260D-01 -1.47254D-01 1.39668D-01 -3.88513D-03 -9.44442D-04 -1.92246D-03 -7.09729D-01 - 14 6.55987D-02 2.72633D-02 -9.40594D-03 -3.33482D-01 9.47974D-02 -9.93172D-03 5.61566D-03 -2.03235D-02 -8.22656D-03 1.97652D-01 - 15 4.51214D-01 6.79458D-02 -2.01202D-01 -8.51429D-01 -2.73729D-01 5.89750D-02 -3.95379D-02 -1.39698D-02 -4.49024D-02 1.00274D+00 - 16 -3.52523D-01 -3.14565D-01 -4.10185D-01 -2.71475D+00 -4.73200D-01 2.06882D-01 -8.14432D-03 4.67017D-03 -2.92671D-03 -1.30739D+00 - 17 -3.10793D-01 1.16932D-01 -3.11983D-01 -4.31109D-01 -1.29724D+00 -1.34995D-01 -9.32147D-02 -5.51624D-03 -8.94089D-02 -1.46621D-01 - 18 -4.11272D-01 -3.12443D-01 -3.55905D-01 1.28417D-01 -4.82814D-02 -1.29491D+00 1.49085D-03 1.11778D-02 -2.15651D-03 2.04139D-01 - 19 -1.82847D-01 7.20158D-02 4.45450D-01 -4.19237D+00 -7.70570D-01 1.07983D+00 -3.13567D-02 7.70437D-03 -2.74333D-02 3.96729D-02 - 20 -5.21289D-03 3.71775D-02 6.61481D-02 -7.31587D-01 -6.60303D-01 1.98622D-01 1.53921D-02 1.79601D-02 2.96626D-02 -2.83248D-02 - 21 1.35809D-01 -1.33215D-02 -1.70363D-01 1.41143D+00 3.21314D-01 -8.05962D-01 -3.20844D-05 7.46360D-03 -9.24788D-04 1.25687D-01 - 22 -1.34555D-02 -9.57434D-03 4.36158D-03 8.95724D-02 4.46110D-02 2.92400D-02 -1.15811D+02 -2.84956D+00 -1.13799D+02 6.68546D-03 - 23 1.54226D-03 6.18325D-03 1.66323D-03 -7.29759D-04 -2.93912D-02 1.18437D-02 -2.72857D+00 -3.72967D-01 -2.66330D+00 1.18499D-02 - 24 5.94018D-03 7.70276D-04 -1.48722D-02 -1.15438D-01 -2.48656D-02 4.23224D-03 -1.13776D+02 -2.73968D+00 -1.11946D+02 1.91861D-02 + 1 1.32090D+00 + 2 8.98366D-02 2.50290D-01 + 3 2.09529D-01 1.19662D-01 1.33272D+00 + 4 -2.68366D-01 -7.79919D-02 -1.40606D+00 2.25487D+01 + 5 6.05495D-02 -7.07855D-01 -1.43496D-01 1.11864D+00 4.60935D+00 + 6 5.32450D-01 8.25979D-03 -1.18568D+00 -5.81359D+00 -5.91321D-02 9.87918D+00 + 7 1.31124D-02 7.78331D-04 -2.84181D-03 -3.61426D-02 -1.31025D-02 -2.28981D-03 1.11931D+02 + 8 1.23635D-01 -2.07468D-03 -7.49891D-02 -3.67601D-01 -1.27592D-01 -1.47354D-01 2.18629D+01 4.64388D+00 + 9 8.47207D-02 -2.89796D-03 -7.80659D-02 -3.34809D-01 -6.45677D-02 8.77335D-03 1.12827D+02 2.21895D+01 1.13961D+02 + 10 -1.31109D+00 -5.50048D-03 6.45654D-01 -7.99896D-01 -2.11918D-02 1.33913D+00 5.12745D-02 -4.35596D-02 -5.17188D-02 9.73464D+00 + 11 -1.90097D-01 -7.11318D-01 1.06500D-01 5.70706D-01 7.78449D-01 -3.11395D-02 -2.08199D-03 -5.29714D-02 -7.50507D-02 -1.75535D-02 + 12 -1.28945D+00 -7.82963D-02 -3.66742D-01 7.13984D+00 4.45269D-01 -1.11249D+00 -3.35903D-02 2.19481D-02 3.47379D-02 -5.76082D+00 + 13 -1.78730D-01 4.53156D-03 1.29639D-01 -5.07089D-01 -1.01502D-02 2.31137D-01 8.68467D-03 -4.45450D-02 -2.78392D-02 -6.45929D-01 + 14 1.23890D-02 3.35266D-02 2.45604D-02 -6.78998D-02 2.22204D-01 4.60034D-02 6.54442D-02 -1.44109D-02 -5.09493D-02 -4.21654D-02 + 15 4.86705D-01 3.23131D-02 -1.36426D-01 -7.95224D-01 -1.19559D-01 -1.50125D-01 1.86681D-03 7.72183D-02 4.38816D-02 7.77280D-01 + 16 -4.44022D-01 -9.91406D-02 -4.93285D-01 -2.90217D+00 -1.60022D-01 1.56070D-01 -2.03759D-03 4.82239D-03 9.14943D-04 -1.30940D+00 + 17 -9.63852D-02 2.60794D-01 -1.01113D-01 -1.85555D-01 -1.01254D+00 -1.40575D-02 1.23656D-02 8.53593D-03 2.24276D-02 -2.00214D-02 + 18 -4.91324D-01 -9.77534D-02 -4.32206D-01 4.43572D-02 -1.64779D-02 -1.31587D+00 -1.11822D-03 6.22625D-03 1.26989D-03 1.27873D-01 + 19 -9.12325D-02 1.06090D-02 4.27191D-01 -4.56456D+00 -3.01233D-01 7.85858D-01 -3.63533D-02 2.75378D-02 2.60960D-02 -7.13280D-02 + 20 2.51535D-03 1.39261D-02 2.02232D-02 -2.31131D-01 -4.89337D-01 5.06904D-02 -1.02810D-03 4.07568D-03 3.15153D-03 -1.62679D-02 + 21 9.95870D-02 3.64658D-03 -1.58706D-01 1.38900D+00 1.36375D-01 -6.07261D-01 6.51538D-03 -4.75879D-02 -2.84161D-02 1.52736D-01 + 22 3.63971D-03 -5.38928D-03 -1.81126D-02 -4.46156D-02 2.42375D-03 1.55731D-02 -1.11939D+02 -2.18865D+01 -1.12846D+02 1.81373D-02 + 23 1.20509D-01 -6.03043D-03 -6.85691D-02 -3.44021D-01 -1.45952D-01 -1.65789D-01 -2.19151D+01 -4.27909D+00 -2.18997D+01 -2.68336D-02 + 24 7.30120D-02 -9.74290D-03 -9.17246D-02 -3.13236D-01 -2.83034D-02 2.37372D-02 -1.12939D+02 -2.19901D+01 -1.13698D+02 8.50134D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 5.43467D+00 - 12 3.41058D+00 2.22747D+01 - 13 3.28491D-01 1.36221D+00 4.49943D-01 - 14 -6.12756D-01 -6.66823D-01 -8.90058D-02 1.47361D-01 - 15 -7.42531D-01 -4.13152D+00 -6.95687D-01 3.11936D-01 1.88116D+00 - 16 -5.77971D-02 1.17712D-01 9.11115D-02 4.67207D-02 1.12014D-01 1.93926D+00 - 17 -1.28874D+00 -4.27928D-01 5.52063D-03 5.27646D-02 -2.84836D-02 5.50900D-01 7.58216D-01 - 18 -4.80798D-01 -2.79317D+00 -6.92281D-02 -7.62810D-02 -1.50199D-01 2.35617D-01 5.43236D-01 1.96937D+00 - 19 -2.88117D-01 -8.69233D-01 7.57477D-02 4.97948D-02 5.34567D-02 -1.85312D-01 -3.91374D-02 1.62339D-01 1.86452D+00 - 20 6.56463D-02 -3.67098D-01 4.64622D-02 -7.40705D-03 2.63531D-02 -6.98472D-02 1.61851D-02 5.27847D-02 3.12572D-01 1.64334D-01 - 21 -1.36687D-01 -3.87730D-01 3.26241D-02 3.64980D-02 5.34764D-02 -5.31260D-02 -8.91718D-03 8.20662D-02 -7.19887D-01 -8.51991D-02 - 22 1.47501D-02 -5.80304D-02 -1.50795D-03 -9.23806D-03 1.31599D-02 -7.25485D-03 3.13952D-02 8.30184D-03 -9.63013D-03 -1.62269D-02 - 23 -3.28915D-02 -1.74487D-03 -2.37167D-03 1.86881D-03 2.26506D-03 -1.80196D-02 8.57648D-03 -1.55597D-02 2.54257D-03 2.19879D-03 - 24 1.19265D-02 4.08907D-02 4.14397D-03 -7.59144D-04 -2.38725D-02 2.70514D-02 -1.00210D-02 7.11297D-03 -1.51397D-03 2.69637D-03 + 11 4.56374D+00 + 12 1.00322D+00 2.31545D+01 + 13 1.27539D-01 1.32018D+00 4.50841D-01 + 14 -5.20754D-01 -3.13515D-01 -1.22714D-02 9.31234D-02 + 15 -2.62585D-01 -4.55105D+00 -6.51001D-01 1.09935D-01 1.96267D+00 + 16 -2.67435D-02 2.53906D-02 9.54363D-02 1.32786D-02 1.15574D-01 2.11036D+00 + 17 -1.00774D+00 -1.40229D-01 -4.04911D-03 4.21472D-02 -9.66062D-03 1.83499D-01 4.16956D-01 + 18 -1.33812D-01 -2.87991D+00 -8.00472D-02 -2.43585D-02 -1.67044D-01 3.84892D-01 1.68657D-01 2.09359D+00 + 19 -8.59224D-02 -6.18290D-01 5.04878D-02 1.75871D-02 1.41505D-02 -1.60038D-01 -2.28521D-02 1.29061D-01 1.95356D+00 + 20 1.89156D-01 -1.02019D-01 1.14803D-02 -3.52519D-02 1.00838D-02 -2.14572D-02 4.36015D-02 1.31450D-02 1.14485D-01 8.98943D-02 + 21 -2.94464D-03 -5.08648D-01 5.49733D-02 -4.95531D-03 8.08209D-02 -8.01431D-02 2.11530D-02 7.42225D-02 -6.44867D-01 -3.63443D-02 + 22 2.80488D-02 2.29260D-02 -8.18115D-03 -6.10274D-03 -7.05301D-03 8.77555D-03 -1.03671D-02 3.15086D-03 4.85134D-03 1.87775D-05 + 23 1.28575D-02 1.67925D-01 -7.39816D-02 -1.15979D-02 -6.41353D-02 3.13496D-02 -8.61640D-02 1.08727D-02 4.04968D-02 4.51107D-02 + 24 1.07489D-01 1.89014D-01 -7.32294D-02 -2.80709D-02 -4.53402D-02 3.91671D-02 -2.91594D-02 -1.90387D-02 4.79562D-02 -4.86693D-03 21 22 23 24 ----- ----- ----- ----- ----- - 21 4.86997D-01 - 22 -1.22061D-02 1.15799D+02 - 23 -2.53075D-03 2.78014D+00 3.85575D-01 - 24 1.60469D-02 1.13785D+02 2.73124D+00 1.11942D+02 + 21 4.30646D-01 + 22 4.72858D-03 1.11942D+02 + 23 9.16531D-02 2.19436D+01 4.56702D+00 + 24 5.59337D-02 1.12896D+02 2.20388D+01 1.13750D+02 @@ -284505,119 +381631,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -57.64 -28.10 -20.85 -16.46 -8.78 21.22 + Frequency -80.74 -44.81 -30.84 -25.92 -12.55 7.71 - 1 -0.02627 0.06466 0.05252 -0.17200 -0.08169 -0.01360 - 2 0.00015 0.03067 0.00465 0.06499 -0.08369 -0.00227 - 3 -0.05105 -0.08469 0.08167 0.04371 0.13064 0.00870 - 4 -0.00072 0.02354 0.08409 -0.11276 -0.00882 -0.05378 - 5 -0.17178 -0.09448 0.02207 0.06127 -0.12045 0.00761 - 6 -0.00936 -0.04811 0.07123 0.04623 0.13513 -0.00322 - 7 -0.27386 0.25350 0.32831 0.14000 0.10134 0.14881 - 8 0.00111 0.25645 0.10796 0.21681 -0.09499 0.16147 - 9 -0.27939 0.10366 -0.26827 -0.15918 0.20210 0.11117 - 10 0.00964 0.04549 0.07039 -0.15964 -0.09138 0.00956 - 11 -0.13864 0.10329 -0.07041 0.04057 -0.06923 -0.06458 - 12 0.00798 -0.02410 0.06747 -0.00812 0.06439 0.06373 - 13 -0.00989 0.02021 0.03189 -0.15119 -0.05801 0.20472 - 14 0.01422 0.19002 -0.12408 0.08492 -0.02689 -0.04178 - 15 -0.03414 -0.06278 0.06212 -0.00178 0.08221 0.14172 - 16 0.03555 0.02301 0.10614 -0.11846 -0.04164 -0.06058 - 17 -0.27154 -0.01437 -0.03781 0.02487 -0.08287 -0.04336 - 18 0.04495 -0.01218 0.05277 0.01607 0.08833 0.08110 - 19 -0.03456 0.06849 0.08786 -0.13692 -0.00918 -0.13302 - 20 -0.05967 -0.17283 0.09262 0.08084 -0.19323 0.00013 - 21 -0.03976 -0.00904 0.11810 0.02329 0.13741 -0.17687 - 22 -0.18710 0.42269 0.37128 0.17865 0.05978 0.16782 - 23 0.07446 0.16953 0.11500 0.20433 -0.14950 0.11213 - 24 -0.36908 -0.06625 -0.31212 -0.19810 0.24568 0.09314 + 1 -0.06721 -0.05074 0.02975 -0.05099 -0.12803 0.04857 + 2 -0.00725 -0.00444 -0.00382 0.01107 -0.12890 -0.15099 + 3 0.08998 0.10150 0.12086 -0.07455 0.08134 -0.01959 + 4 0.09179 0.07032 0.13396 -0.06949 -0.09218 0.01286 + 5 0.07058 -0.02550 0.09412 0.12400 -0.07424 -0.14986 + 6 0.08416 0.10209 0.11718 -0.07415 0.08114 -0.01901 + 7 0.46335 0.24011 -0.22029 0.07806 -0.22590 0.18344 + 8 0.09769 0.12598 0.25950 0.09214 0.07243 -0.04800 + 9 -0.06743 0.11007 0.03758 -0.26890 -0.14856 -0.06135 + 10 -0.06300 -0.04772 0.02984 -0.05780 -0.13374 0.03869 + 11 -0.02960 -0.12641 0.11552 0.00592 -0.04051 -0.04584 + 12 -0.04697 -0.00188 0.01890 -0.07130 0.03733 0.00779 + 13 0.06216 -0.09045 0.02694 -0.06747 -0.16444 0.07572 + 14 -0.08963 -0.13119 0.04290 -0.21072 0.00470 -0.06667 + 15 0.03729 -0.00559 0.04082 -0.06643 0.02858 0.01791 + 16 0.02201 0.05888 0.09559 -0.06343 -0.10150 0.00666 + 17 0.06216 -0.13420 0.20296 0.13612 -0.01430 -0.03873 + 18 -0.00413 0.01329 0.02851 -0.08446 0.03995 0.00410 + 19 0.02037 0.07081 0.12329 -0.05094 -0.08808 0.02024 + 20 0.00766 0.06252 -0.04021 0.04108 -0.07469 -0.29193 + 21 -0.04965 0.15719 0.10045 -0.06183 0.10701 -0.03441 + 22 -0.23277 0.42766 0.08326 0.16194 -0.37295 0.21818 + 23 0.34539 -0.19386 0.25196 0.14596 0.08087 0.01833 + 24 0.57526 -0.01414 -0.26204 -0.36252 -0.00434 -0.10866 7 8 9 10 11 12 - Frequency 25.48 31.57 46.19 55.83 65.13 98.78 + Frequency 15.92 29.79 38.42 56.94 66.74 96.79 - 1 -0.04434 0.01197 -0.08914 0.03406 -0.00657 -0.12507 - 2 -0.06918 -0.14190 0.26397 -0.11136 -0.03076 -0.08074 - 3 -0.11485 -0.00009 -0.08951 0.01030 0.01067 -0.10670 - 4 -0.06711 -0.01905 -0.00094 0.03000 0.05278 -0.03159 - 5 -0.03739 -0.01562 0.06834 -0.06735 -0.03691 -0.02777 - 6 -0.11779 -0.03221 -0.02748 0.00017 0.00606 -0.05476 - 7 0.28663 -0.15760 -0.02072 -0.09983 0.56114 0.01573 - 8 -0.22033 0.45277 0.15611 0.18774 0.06335 0.01337 - 9 -0.00988 -0.04392 0.23936 0.52993 -0.39606 -0.01409 - 10 -0.03825 -0.01899 -0.01875 0.03051 -0.00226 -0.06725 - 11 -0.07772 -0.02963 0.02656 -0.12070 -0.04853 -0.04502 - 12 -0.09011 -0.04011 -0.03533 0.00954 -0.03811 -0.06862 - 13 -0.06041 -0.02102 -0.00970 -0.08754 -0.02879 0.19408 - 14 -0.16778 -0.14776 -0.13990 0.02388 0.03405 0.06707 - 15 -0.08814 -0.02088 0.00117 -0.06009 -0.04846 0.01685 - 16 -0.05787 -0.04365 0.04064 0.05768 0.04749 -0.07921 - 17 -0.03443 0.07399 -0.06610 -0.12882 -0.06777 -0.05039 - 18 -0.11710 -0.07364 -0.01294 0.00099 -0.02102 -0.10945 - 19 -0.03875 0.01273 0.04759 -0.01118 0.00975 0.04035 - 20 -0.03926 -0.10133 -0.02819 0.17795 0.02639 0.07890 - 21 -0.07603 0.00677 0.04712 -0.01344 -0.05297 0.18733 - 22 0.35792 -0.15875 -0.03688 0.20354 -0.33724 -0.03569 - 23 -0.29785 0.51720 0.15012 0.12250 0.11994 0.00608 - 24 -0.08055 -0.04425 0.25609 0.22336 0.51644 0.03844 + 1 -0.08555 -0.00027 -0.05030 0.05607 -0.13159 -0.08526 + 2 0.01398 0.14300 0.26157 -0.07417 -0.04645 0.00215 + 3 -0.03264 -0.04317 0.02717 -0.03956 0.05818 -0.08460 + 4 0.00726 0.09937 -0.07899 -0.00178 0.07067 -0.05913 + 5 -0.00223 -0.02537 0.03418 -0.06574 -0.04879 0.01652 + 6 -0.03937 -0.02575 0.05030 -0.02363 0.04869 -0.05217 + 7 0.22911 -0.21692 0.17796 0.38559 -0.22492 -0.05617 + 8 0.01137 0.15822 0.07935 0.29020 0.31203 0.54960 + 9 0.22416 -0.16762 -0.11636 -0.59325 0.24792 -0.01931 + 10 -0.09194 0.01003 -0.03631 0.05155 -0.09129 -0.04447 + 11 0.11856 -0.01372 0.10810 -0.01866 -0.08692 0.02203 + 12 -0.13160 -0.11618 0.09109 0.01849 -0.10868 -0.03021 + 13 -0.13462 -0.02909 -0.01455 -0.01168 0.07686 0.17498 + 14 0.16505 -0.06424 0.04322 0.15982 0.05163 -0.00528 + 15 -0.14109 -0.12017 0.10119 -0.02729 -0.01942 0.03637 + 16 -0.01536 0.09805 -0.07142 0.02092 0.00529 -0.09219 + 17 0.09477 -0.11848 -0.03986 -0.06693 -0.13009 0.03743 + 18 -0.11908 -0.09951 0.10147 0.00050 -0.05400 -0.05077 + 19 0.01697 0.11607 -0.08024 0.02355 -0.04237 -0.01033 + 20 -0.08981 -0.10798 -0.11526 0.07959 0.03844 -0.01390 + 21 0.00596 0.02817 0.00269 0.02925 -0.14727 0.10048 + 22 0.25482 -0.39278 0.17575 -0.00460 0.19495 -0.01796 + 23 -0.05426 0.08861 0.14812 0.15379 0.37580 -0.42075 + 24 0.21137 0.02013 -0.12744 -0.17978 -0.18064 0.13111 13 14 15 16 17 18 - Frequency 120.29 131.64 187.40 240.57 282.74 321.27 + Frequency 102.23 148.55 183.89 234.38 284.82 320.88 - 1 0.17015 -0.01756 0.09500 0.03534 -0.15136 -0.00357 - 2 -0.00463 -0.00162 0.05746 -0.00114 -0.09182 0.00136 - 3 -0.18177 0.01138 0.09697 -0.03684 -0.14425 0.00375 - 4 -0.18280 0.00835 -0.07890 -0.08189 0.00823 -0.19142 - 5 -0.07306 0.00668 -0.00473 -0.03707 0.03732 0.63086 - 6 -0.09990 0.00387 0.03687 -0.09884 0.07602 -0.18632 - 7 0.08161 0.03662 0.02129 0.00312 -0.00074 0.00337 - 8 -0.05139 -0.71585 0.00712 -0.00735 0.00193 0.00193 - 9 -0.05882 0.09022 0.01570 -0.00561 -0.00096 -0.00015 - 10 0.11099 -0.01441 0.02842 0.10639 0.07802 0.19569 - 11 0.06673 -0.00038 -0.01563 0.03918 0.03345 -0.64528 - 12 0.18150 -0.01656 -0.09417 0.07306 0.00992 0.19152 - 13 -0.07432 0.00848 0.11186 -0.05379 0.01682 -0.01161 - 14 -0.02702 0.00881 -0.03296 0.03247 -0.01375 0.04279 - 15 0.05459 -0.00635 -0.22248 0.17162 -0.06522 -0.01623 - 16 -0.13577 0.00589 0.01018 0.17870 0.18440 -0.00341 - 17 -0.00771 0.00071 -0.00009 0.00342 0.10633 0.00113 - 18 0.13616 -0.00912 0.00433 -0.17709 0.18566 0.00082 - 19 -0.05225 0.00010 -0.20294 -0.18189 -0.05812 0.01789 - 20 0.03342 -0.00795 -0.02354 -0.03481 -0.01433 -0.04265 - 21 0.10835 -0.01050 0.11428 0.06094 0.01404 0.01058 - 22 -0.07140 0.09213 0.00457 -0.00894 -0.00138 -0.00145 - 23 0.06941 0.67438 -0.00133 0.00011 -0.00722 0.00071 - 24 0.09389 -0.00015 0.03307 0.00643 -0.00030 0.00486 + 1 -0.08910 0.16456 0.07183 0.01423 -0.16103 -0.00037 + 2 -0.00234 -0.01554 0.02621 -0.00143 -0.02418 -0.00126 + 3 -0.09963 -0.12180 0.15241 -0.02656 -0.15231 -0.00127 + 4 -0.03836 -0.10897 -0.06657 -0.07368 0.01238 0.05806 + 5 -0.01151 -0.00275 -0.00815 -0.00298 0.00695 -0.68343 + 6 -0.05158 -0.07301 0.02783 -0.10300 0.06887 0.05726 + 7 0.04546 -0.04767 0.02969 0.00799 0.00625 0.00523 + 8 -0.46124 0.36751 -0.08751 0.04446 -0.02050 0.00899 + 9 0.05672 0.34269 -0.05692 0.02477 -0.00420 0.00364 + 10 -0.04357 0.11384 -0.00780 0.11351 0.06715 -0.06026 + 11 -0.01820 -0.01010 -0.00390 0.01540 -0.00083 0.69178 + 12 -0.03234 0.08386 -0.10460 0.07952 0.00702 -0.05559 + 13 0.11358 -0.06487 0.12598 -0.04782 0.01872 0.00374 + 14 0.01849 -0.04449 -0.00267 0.00425 -0.00559 -0.04952 + 15 0.02641 -0.04459 -0.20118 0.17576 -0.07427 0.00605 + 16 -0.06345 -0.05619 0.02595 0.19213 0.19955 0.00272 + 17 -0.02798 -0.02155 0.01072 0.00137 0.03493 -0.00094 + 18 -0.07436 0.07074 -0.01385 -0.18912 0.19965 0.00054 + 19 0.05474 -0.05389 -0.20551 -0.16716 -0.06582 -0.00369 + 20 0.02833 0.00277 -0.01070 -0.01201 -0.00482 0.04639 + 21 0.19121 0.07731 0.09772 0.04400 0.01476 -0.00265 + 22 0.02793 0.06704 -0.00778 0.00541 -0.00067 -0.00267 + 23 0.42646 0.41881 -0.00392 0.02648 -0.00904 0.01973 + 24 -0.09814 0.21898 -0.03597 0.03083 0.00030 0.00916 19 20 21 22 23 24 - Frequency 393.90 431.00 507.59 720.83 945.66 3469.35 + Frequency 392.14 431.95 507.26 723.70 939.57 3486.57 - 1 -0.01935 -0.08966 -0.02372 0.00310 0.01069 -0.00001 - 2 0.06180 0.00063 -0.01576 -0.00017 0.00630 -0.00001 - 3 -0.02114 0.09146 -0.02305 -0.00394 0.01048 -0.00001 - 4 0.19289 -0.22537 0.14851 0.59570 -0.64135 -0.00006 - 5 -0.60810 -0.24386 0.24930 0.09137 -0.12686 0.00006 - 6 0.21125 -0.55037 0.62616 -0.30617 0.22514 0.00007 - 7 -0.00076 0.00132 0.00100 -0.00136 0.00113 -0.50217 - 8 0.00018 0.00082 -0.00241 -0.00018 -0.00018 -0.01215 - 9 0.00191 0.00081 0.00163 0.00196 -0.00101 -0.49378 - 10 0.19849 0.57904 0.60427 0.29757 0.21479 -0.00002 - 11 -0.59756 0.23933 0.24167 -0.08993 -0.12496 0.00011 - 12 0.17887 0.22527 0.12938 -0.60082 -0.64566 -0.00004 - 13 -0.00345 0.00989 -0.00678 -0.02948 -0.00930 0.00000 - 14 0.01145 -0.00958 -0.00652 0.00694 0.00892 -0.00000 - 15 -0.00683 -0.03573 -0.01311 0.04961 0.04275 0.00003 - 16 -0.02707 -0.01269 -0.05911 -0.04528 0.01767 0.00001 - 17 0.09778 -0.00079 -0.04477 -0.00003 0.00970 0.00008 - 18 -0.02714 0.00750 -0.05845 0.04694 0.01830 0.00001 - 19 -0.00783 0.03499 -0.01455 -0.05033 0.04356 0.00002 - 20 0.01283 0.01014 -0.00846 -0.00749 0.00970 -0.00002 - 21 -0.00340 -0.00832 -0.00805 0.03007 -0.01036 0.00000 - 22 -0.00022 -0.00597 0.00355 0.00501 -0.00106 0.50219 - 23 0.00861 -0.00002 0.00035 0.00007 0.00041 0.01194 - 24 0.00128 0.00832 -0.00108 -0.00443 0.00106 0.49371 + 1 -0.00119 -0.09116 -0.02965 -0.00355 0.01067 -0.00001 + 2 0.06805 0.00080 -0.00483 0.00024 0.00188 -0.00001 + 3 -0.00983 0.09194 -0.02412 0.00437 0.01224 -0.00001 + 4 0.06684 -0.25176 0.16726 -0.61541 -0.64921 0.00002 + 5 -0.66611 -0.08234 0.07172 -0.03228 -0.04001 0.00005 + 6 0.06494 -0.58983 0.65814 0.29010 0.20335 0.00003 + 7 -0.00574 0.00723 0.00619 0.00062 0.00025 -0.49140 + 8 0.01462 0.01833 -0.02154 0.01096 0.00608 -0.09617 + 9 0.00553 0.00832 -0.00628 0.01429 0.00474 -0.49543 + 10 0.05351 0.59929 0.64745 -0.28863 0.19771 0.00011 + 11 -0.65868 0.05808 0.07442 0.01793 -0.04006 0.00025 + 12 0.05024 0.24782 0.16561 0.59967 -0.67194 0.00027 + 13 -0.00521 0.00459 -0.00313 0.02890 -0.00825 -0.00003 + 14 0.01259 -0.00927 -0.00363 -0.00283 0.00323 -0.00002 + 15 0.00221 -0.04083 -0.02581 -0.05381 0.04501 -0.00005 + 16 -0.00963 -0.01205 -0.06165 0.04614 0.01981 0.00002 + 17 0.09541 0.00150 -0.01092 0.00085 0.00343 -0.00004 + 18 -0.00967 0.01187 -0.06250 -0.04482 0.02007 -0.00001 + 19 -0.00353 0.04929 -0.02113 0.05771 0.04297 0.00003 + 20 0.01289 0.00365 -0.00246 0.00262 0.00288 0.00000 + 21 -0.00273 -0.01057 -0.00452 -0.02952 -0.00834 0.00004 + 22 0.00414 -0.00175 -0.00213 0.00049 0.00189 0.49139 + 23 0.00921 0.02661 -0.01935 0.01412 0.00258 0.09601 + 24 -0.00280 0.01534 0.00120 0.01350 0.00418 0.49536 @@ -284625,30 +381751,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -57.638 || -0.002 0.808 -0.096 - 2 -28.097 || -0.293 -0.027 0.351 - 3 -20.851 || 0.268 -0.149 0.514 - 4 -16.457 || -0.267 0.287 -0.366 - 5 -8.780 || 0.342 -0.519 0.022 - 6 21.220 || 0.789 -0.176 -0.686 - 7 25.477 || -0.577 -0.371 -0.149 - 8 31.571 || -0.229 -0.165 -0.114 - 9 46.193 || 0.026 -0.404 0.274 - 10 55.829 || -0.365 -0.098 0.266 - 11 65.131 || 0.505 -0.120 -0.637 - 12 98.784 || 0.452 0.129 0.014 - 13 120.291 || -2.436 -0.017 2.537 - 14 131.643 || 0.259 0.018 -0.128 - 15 187.403 || -0.034 -0.022 -0.134 - 16 240.566 || -0.857 0.000 0.857 - 17 282.736 || -0.055 -0.015 -0.021 - 18 321.265 || -0.094 -0.001 0.102 - 19 393.898 || -0.231 0.669 -0.269 - 20 431.003 || -2.525 -0.026 2.499 - 21 507.592 || -2.134 -1.316 -1.960 - 22 720.829 || 4.264 -0.003 -4.358 - 23 945.663 || 1.429 0.843 1.387 - 24 3469.348 || 0.094 0.202 0.081 + 1 -80.743 || 1.342 0.065 -1.209 + 2 -44.814 || 0.373 -0.413 -0.039 + 3 -30.838 || -0.855 -0.504 0.295 + 4 -25.919 || 0.430 -0.115 0.223 + 5 -12.546 || -0.574 -0.090 0.259 + 6 7.712 || 0.145 -0.525 0.008 + 7 15.920 || 0.022 0.329 -0.635 + 8 29.795 || 0.481 -0.557 -0.480 + 9 38.425 || -0.366 -0.279 0.396 + 10 56.944 || 0.470 -0.177 -0.504 + 11 66.737 || 1.587 -0.177 -1.941 + 12 96.791 || 0.142 0.079 0.027 + 13 102.229 || 0.050 0.005 0.520 + 14 148.545 || -1.826 -0.111 1.675 + 15 183.887 || 0.389 0.011 -0.338 + 16 234.380 || -1.155 -0.020 1.123 + 17 284.823 || 0.074 0.001 -0.027 + 18 320.881 || 0.095 -0.006 -0.078 + 19 392.138 || -0.024 0.722 -0.140 + 20 431.949 || -2.508 -0.010 2.512 + 21 507.259 || -2.177 -0.395 -2.184 + 22 723.697 || -4.330 0.003 4.412 + 23 939.566 || 1.299 0.236 1.561 + 24 3486.571 || 0.059 0.152 0.061 ---------------------------------------------------------------------------- @@ -284659,30 +381785,30 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -57.638 || 0.028682 0.662 27.961 1.887 - 2 -28.097 || 0.009075 0.209 8.847 0.597 - 3 -20.851 || 0.015530 0.358 15.140 1.022 - 4 -16.457 || 0.012456 0.287 12.143 0.819 - 5 -8.780 || 0.016761 0.387 16.339 1.103 - 6 21.220 || 0.048735 1.124 47.509 3.206 - 7 25.477 || 0.021378 0.493 20.841 1.406 - 8 31.571 || 0.004011 0.093 3.910 0.264 - 9 46.193 || 0.010333 0.238 10.073 0.680 - 10 55.829 || 0.009271 0.214 9.038 0.610 - 11 65.131 || 0.029265 0.675 28.529 1.925 - 12 98.784 || 0.009581 0.221 9.340 0.630 - 13 120.291 || 0.536178 12.370 522.693 35.274 - 14 131.643 || 0.003625 0.084 3.534 0.239 - 15 187.403 || 0.000848 0.020 0.827 0.056 - 16 240.566 || 0.063687 1.469 62.085 4.190 - 17 282.736 || 0.000159 0.004 0.155 0.010 - 18 321.265 || 0.000830 0.019 0.809 0.055 - 19 393.898 || 0.024847 0.573 24.222 1.635 - 20 431.003 || 0.547253 12.626 533.489 36.003 - 21 507.592 || 0.438950 10.127 427.911 28.878 - 22 720.829 || 1.611509 37.179 1570.979 106.018 - 23 945.663 || 0.202682 4.676 197.584 13.334 - 24 3469.348 || 0.002436 0.056 2.375 0.160 + 1 -80.743 || 0.141556 3.266 137.996 8.842 + 2 -44.814 || 0.013516 0.312 13.176 0.844 + 3 -30.838 || 0.046511 1.073 45.341 2.905 + 4 -25.919 || 0.010764 0.248 10.493 0.672 + 5 -12.546 || 0.017510 0.404 17.069 1.094 + 6 7.712 || 0.012889 0.297 12.565 0.805 + 7 15.920 || 0.022211 0.512 21.653 1.387 + 8 29.795 || 0.033448 0.772 32.607 2.089 + 9 38.425 || 0.015981 0.369 15.579 0.998 + 10 56.944 || 0.021931 0.506 21.379 1.370 + 11 66.737 || 0.273824 6.317 266.937 17.104 + 12 96.791 || 0.001170 0.027 1.141 0.073 + 13 102.229 || 0.011827 0.273 11.529 0.739 + 14 148.545 || 0.266772 6.155 260.062 16.663 + 15 183.887 || 0.011523 0.266 11.233 0.720 + 16 234.380 || 0.112502 2.596 109.673 7.027 + 17 284.823 || 0.000269 0.006 0.262 0.017 + 18 320.881 || 0.000657 0.015 0.640 0.041 + 19 392.138 || 0.023442 0.541 22.853 1.464 + 20 431.949 || 0.546253 12.602 532.514 34.120 + 21 507.259 || 0.418899 9.664 408.364 26.165 + 22 723.697 || 1.656412 38.215 1614.752 103.463 + 23 939.566 || 0.181158 4.179 176.601 11.315 + 24 3486.571 || 0.001305 0.030 1.272 0.082 ---------------------------------------------------------------------------- @@ -284692,7 +381818,7 @@ task dft frequencies numerical Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:5.8942D-34 + Projected Nuclear Hessian trans-rot subspace norm:1.2167D-33 (should be close to zero!) -------------------------------------------------------- @@ -284702,90 +381828,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 1.23625D+00 - 2 3.44598D-01 4.46894D-01 - 3 1.21017D-01 3.36448D-01 1.22112D+00 - 4 -3.51536D-01 -2.76121D-01 -1.23826D+00 2.17480D+01 - 5 2.18244D-01 -7.82860D-01 -4.81919D-01 3.40375D+00 5.62611D+00 - 6 5.15622D-01 3.84262D-02 -1.13900D+00 -6.29506D+00 -2.22548D-01 9.95069D+00 - 7 2.93961D-02 5.67421D-03 -9.98526D-03 -3.48084D-02 -3.63388D-02 -1.51603D-02 1.15800D+02 - 8 1.10078D-02 -2.44629D-02 4.50583D-03 -2.13462D-02 3.43626D-02 -2.52950D-03 2.79875D+00 4.12767D-01 - 9 -8.12217D-03 1.17824D-02 3.35274D-02 1.00279D-01 -4.63351D-03 -2.79921D-02 1.13764D+02 2.75519D+00 1.11976D+02 - 10 -1.18302D+00 4.05314D-02 5.72474D-01 -1.23724D+00 -1.33138D-01 1.32942D+00 -7.02775D-03 2.55612D-02 -3.38168D-03 9.66395D+00 - 11 -4.83042D-01 -7.75506D-01 2.45510D-01 1.41013D+00 1.15770D+00 -1.42621D-01 -6.67048D-03 2.92971D-02 -5.45977D-02 -1.77024D-01 - 12 -1.21332D+00 -2.71851D-01 -3.02674D-01 7.28845D+00 1.42867D+00 -1.42929D+00 7.29289D-02 -3.73894D-02 -2.39313D-02 -6.16522D+00 - 13 -1.72239D-01 -1.55182D-02 1.44001D-01 -4.22593D-01 -1.37434D-01 1.34402D-01 -1.24700D-02 -1.66495D-03 1.61955D-02 -7.22418D-01 - 14 7.21901D-02 1.67013D-02 -2.17174D-02 -3.93790D-01 8.96951D-02 -2.83781D-03 1.31720D-02 -2.68098D-02 8.60483D-04 2.02274D-01 - 15 4.29360D-01 7.41999D-02 -1.75610D-01 -7.44366D-01 -2.44661D-01 5.24128D-02 -1.13894D-02 -1.61932D-02 -2.10241D-02 9.75679D-01 - 16 -3.32905D-01 -3.14977D-01 -4.22745D-01 -2.73850D+00 -5.03176D-01 1.91657D-01 1.07938D-03 5.52514D-03 -1.23988D-02 -1.30860D+00 - 17 -3.10813D-01 1.17276D-01 -3.05323D-01 -4.35613D-01 -1.26535D+00 -1.12087D-01 -4.19914D-02 -3.50653D-03 -4.80889D-02 -1.35564D-01 - 18 -4.28229D-01 -3.12078D-01 -3.38838D-01 1.65945D-01 -2.77498D-02 -1.30998D+00 -8.39969D-03 8.79736D-03 3.58997D-03 1.76226D-01 - 19 -1.59124D-01 7.67835D-02 4.21250D-01 -4.26172D+00 -8.02793D-01 1.05090D+00 -5.24530D-03 6.49653D-03 -1.87949D-02 3.57730D-02 - 20 -1.22830D-02 2.52398D-02 7.62926D-02 -7.02449D-01 -6.31263D-01 2.06848D-01 8.69584D-03 1.75734D-02 1.86579D-02 -1.48159D-02 - 21 1.48762D-01 -1.37189D-02 -1.74307D-01 1.42485D+00 3.03533D-01 -8.21344D-01 1.46011D-02 5.72992D-03 -6.38475D-03 1.18155D-01 - 22 -4.01205D-03 -9.88619D-03 -1.95271D-02 3.64216D-02 -1.72961D-03 -1.27262D-02 -1.15792D+02 -2.85933D+00 -1.13800D+02 -3.39425D-02 - 23 6.58627D-03 -1.63794D-02 5.78668D-03 -2.22587D-02 1.48755D-02 2.37745D-02 -2.71761D+00 -3.78261D-01 -2.65166D+00 4.07387D-02 - 24 -8.96682D-03 -2.23402D-03 3.52584D-03 -5.98336D-02 -1.20713D-02 -3.04357D-03 -1.13782D+02 -2.72276D+00 -1.11950D+02 -2.22948D-02 + 1 1.30914D+00 + 2 8.53897D-02 2.46562D-01 + 3 2.09475D-01 1.20209D-01 1.33024D+00 + 4 -2.65804D-01 -4.17953D-02 -1.35283D+00 2.25710D+01 + 5 4.65252D-02 -7.05828D-01 -1.43264D-01 1.16087D+00 4.65063D+00 + 6 5.19354D-01 3.98575D-03 -1.19622D+00 -5.67378D+00 -2.35584D-02 9.83205D+00 + 7 1.58534D-02 4.79942D-03 1.08302D-02 -2.60133D-03 -2.14083D-02 -6.90696D-03 1.11953D+02 + 8 9.58126D-02 -2.02120D-02 -5.12888D-02 -2.48066D-01 -1.26779D-01 -5.71073D-02 2.18769D+01 4.61055D+00 + 9 3.99381D-02 -1.63892D-02 -2.69773D-02 -8.01174D-02 -5.99553D-02 -3.06005D-02 1.12852D+02 2.21346D+01 1.13864D+02 + 10 -1.32402D+00 1.83182D-02 6.39739D-01 -8.42697D-01 7.91405D-03 1.29226D+00 -4.41481D-03 -3.41811D-02 -3.78572D-02 9.74558D+00 + 11 -2.17826D-01 -7.08014D-01 9.73828D-02 6.14019D-01 8.00971D-01 -5.74457D-02 -2.59895D-02 -7.32889D-02 -7.91051D-02 1.74754D-02 + 12 -1.31808D+00 -8.44785D-02 -3.66009D-01 7.30824D+00 4.61765D-01 -1.15929D+00 -3.17579D-02 -8.20646D-04 -3.72927D-02 -5.75445D+00 + 13 -1.86577D-01 9.27129D-03 1.35899D-01 -5.06704D-01 -1.26620D-02 2.25970D-01 5.78668D-03 -8.93176D-02 -2.86066D-02 -6.17122D-01 + 14 4.16028D-03 2.98878D-02 3.09940D-02 -3.81371D-02 2.14389D-01 4.68058D-02 3.50064D-02 -3.43118D-02 -2.91148D-02 -1.32010D-02 + 15 4.76637D-01 2.65483D-02 -1.18463D-01 -7.19605D-01 -1.09454D-01 -1.23942D-01 1.02167D-02 6.13846D-02 1.70971D-02 7.89418D-01 + 16 -4.45142D-01 -9.98279D-02 -4.94573D-01 -2.89747D+00 -1.69509D-01 1.50372D-01 -2.28934D-03 2.11126D-02 4.07558D-03 -1.32946D+00 + 17 -9.90377D-02 2.62094D-01 -1.05848D-01 -1.63070D-01 -9.97719D-01 -1.03594D-02 5.42881D-03 1.45169D-02 1.88849D-02 3.33991D-03 + 18 -5.06024D-01 -1.01081D-01 -4.22371D-01 9.60209D-02 -1.21901D-02 -1.30914D+00 8.69339D-04 -6.71183D-03 -5.98102D-04 1.19485D-01 + 19 -8.59674D-02 1.16764D-02 4.22403D-01 -4.55934D+00 -3.00490D-01 7.74743D-01 -2.31528D-02 6.23833D-02 2.29332D-02 -8.47377D-02 + 20 -4.51575D-03 1.12443D-02 2.06380D-02 -2.17984D-01 -4.82882D-01 6.58033D-02 -3.00676D-03 -7.53009D-03 5.23741D-03 -1.68655D-02 + 21 9.61815D-02 -4.34206D-03 -1.68887D-01 1.44278D+00 1.17804D-01 -6.29470D-01 1.49919D-02 -1.02701D-02 1.15707D-03 1.07032D-01 + 22 1.34282D-02 1.50259D-03 -1.85818D-02 -1.29184D-02 3.35675D-03 -1.89763D-02 -1.11936D+02 -2.18321D+01 -1.12835D+02 -4.55014D-02 + 23 1.12436D-01 -1.65479D-02 -7.69506D-02 -3.10522D-01 -1.21650D-01 -1.42188D-01 -2.19409D+01 -4.28506D+00 -2.19391D+01 3.09773D-02 + 24 2.98572D-02 -1.21773D-02 -4.80004D-02 -1.46379D-01 9.87926D-03 -4.39876D-02 -1.12911D+02 -2.20585D+01 -1.13772D+02 1.31609D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 5.55631D+00 - 12 3.32556D+00 2.19318D+01 - 13 3.02765D-01 1.37819D+00 4.62833D-01 - 14 -5.88662D-01 -6.55421D-01 -9.71808D-02 1.45299D-01 - 15 -7.73525D-01 -4.22965D+00 -6.97270D-01 3.15622D-01 1.85989D+00 - 16 -3.91099D-02 1.66042D-01 8.46583D-02 4.57282D-02 1.10576D-01 1.95517D+00 - 17 -1.26419D+00 -4.31225D-01 1.73669D-03 5.32643D-02 -2.59385D-02 5.53916D-01 7.59531D-01 - 18 -5.16074D-01 -2.83621D+00 -6.04051D-02 -8.23118D-02 -1.48221D-01 2.20516D-01 5.47798D-01 1.97844D+00 - 19 -2.58796D-01 -7.91992D-01 6.98675D-02 4.94470D-02 5.83214D-02 -1.72794D-01 -3.93523D-02 1.46268D-01 1.86453D+00 - 20 6.91656D-02 -4.12367D-01 5.08412D-02 -1.20443D-02 2.97117D-02 -7.45338D-02 2.74184D-02 5.66280D-02 3.14311D-01 1.63438D-01 - 21 -1.29050D-01 -3.81733D-01 2.74173D-02 3.58456D-02 5.95945D-02 -4.33202D-02 -1.31166D-03 7.32168D-02 -7.18678D-01 -8.84701D-02 - 22 3.52338D-02 2.03873D-02 -1.69544D-02 -6.83577D-03 4.13173D-02 -1.74784D-03 7.09941D-02 -1.22723D-02 3.11166D-03 -2.58112D-02 - 23 9.04860D-03 -4.44623D-02 -5.03746D-03 -1.04132D-02 -4.10898D-03 -1.76712D-02 6.73640D-03 -1.91474D-02 -3.43456D-03 6.13992D-03 - 24 -3.30461D-02 -2.97537D-02 1.80382D-02 4.54050D-03 -1.18340D-02 1.08222D-02 2.35373D-02 1.44469D-02 4.83681D-03 -8.81400D-03 + 11 4.59892D+00 + 12 9.86410D-01 2.30421D+01 + 13 1.30866D-01 1.31222D+00 4.62991D-01 + 14 -5.05206D-01 -2.96540D-01 -1.77680D-03 1.03418D-01 + 15 -2.76393D-01 -4.56046D+00 -6.53917D-01 1.09978D-01 1.97088D+00 + 16 -4.46421D-02 2.83795D-02 9.35801D-02 7.60112D-03 1.21107D-01 2.11047D+00 + 17 -9.94554D-01 -1.40502D-01 -4.25295D-04 4.55532D-02 -8.17975D-03 1.83132D-01 4.25384D-01 + 18 -1.47648D-01 -2.89416D+00 -8.59919D-02 -2.15261D-02 -1.59784D-01 3.81334D-01 1.66009D-01 2.09879D+00 + 19 -1.04118D-01 -6.04513D-01 5.65010D-02 9.19156D-03 2.58785D-02 -1.59032D-01 -2.06878D-02 1.28620D-01 1.95225D+00 + 20 1.86918D-01 -1.02641D-01 4.58690D-03 -4.58020D-02 1.16266D-02 -2.61972D-02 4.36181D-02 1.40556D-02 1.15931D-01 8.97567D-02 + 21 -3.74477D-02 -5.28940D-01 4.31838D-02 -1.18109D-02 9.14325D-02 -8.15043D-02 8.87466D-03 7.54183D-02 -6.51367D-01 -4.08962D-02 + 22 1.64362D-02 1.35447D-02 -7.25551D-03 -3.42641D-02 -9.93818D-05 7.99394D-03 -1.18740D-02 1.42680D-04 1.36162D-02 9.08828D-04 + 23 5.36872D-03 1.99478D-01 -5.96406D-02 -2.59383D-02 -4.48513D-02 2.23074D-02 -7.14119D-02 1.49516D-02 3.58683D-02 4.27680D-02 + 24 1.10824D-01 1.84563D-01 -2.98605D-02 -5.14153D-03 -3.99067D-02 1.14612D-02 -2.85879D-02 3.30958D-03 3.30989D-03 1.72889D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 4.96654D-01 - 22 -1.19355D-02 1.15841D+02 - 23 -1.70700D-03 2.75073D+00 3.91054D-01 - 24 8.53946D-03 1.13799D+02 2.72295D+00 1.11944D+02 + 21 4.26217D-01 + 22 1.14031D-03 1.11921D+02 + 23 5.70208D-02 2.19277D+01 4.58901D+00 + 24 3.80659D-02 1.12887D+02 2.20133D+01 1.13754D+02 center of mass -------------- - x = -0.61062367 y = -2.02811044 z = -0.61510658 + x = -0.56990582 y = -1.99786027 z = -0.57368397 moments of inertia (a.u.) ------------------ - 626.919681167504 -90.162387254217 217.958761380232 - -90.162387254217 720.987504937629 -89.047479510526 - 217.958761380232 -89.047479510526 618.219638070382 + 620.388169119848 -61.354561157444 210.558404203330 + -61.354561157444 734.640115068981 -59.830408579005 + 210.558404203330 -59.830408579005 612.545640824848 Rotational Constants -------------------- - A= 0.148802 cm-1 ( 0.214088 K) - B= 0.093966 cm-1 ( 0.135193 K) - C= 0.065371 cm-1 ( 0.094052 K) + A= 0.148323 cm-1 ( 0.213399 K) + B= 0.088078 cm-1 ( 0.126721 K) + C= 0.068548 cm-1 ( 0.098624 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 11.466 kcal/mol ( 0.018272 au) - Thermal correction to Energy = 18.493 kcal/mol ( 0.029471 au) - Thermal correction to Enthalpy = 19.085 kcal/mol ( 0.030414 au) + Zero-Point correction to Energy = 11.409 kcal/mol ( 0.018181 au) + Thermal correction to Energy = 17.921 kcal/mol ( 0.028558 au) + Thermal correction to Enthalpy = 18.513 kcal/mol ( 0.029502 au) - Total Entropy = 102.640 cal/mol-K + Total Entropy = 97.732 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 26.958 cal/mol-K (symmetry # = 1) - - Vibrational = 39.368 cal/mol-K + - Rotational = 26.978 cal/mol-K (symmetry # = 1) + - Vibrational = 34.439 cal/mol-K - Cv (constant volume heat capacity) = 32.008 cal/mol-K + Cv (constant volume heat capacity) = 30.038 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 26.049 cal/mol-K + - Vibrational = 24.079 cal/mol-K @@ -284796,119 +381922,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - P.Frequency -48.03 0.00 0.00 0.00 0.00 0.00 + P.Frequency -72.98 -14.40 -0.00 -0.00 -0.00 -0.00 - 1 -0.03910 -0.06512 -0.12842 -0.11902 0.04324 0.01642 - 2 0.06332 0.03737 0.00015 -0.03455 -0.16875 -0.09307 - 3 -0.00262 -0.15333 0.11377 -0.02519 -0.00532 0.02479 - 4 0.00821 -0.01041 -0.00828 -0.19782 0.04458 0.00027 - 5 -0.10751 0.00077 0.00333 -0.03052 -0.17697 0.07545 - 6 0.03912 -0.14151 0.11572 -0.02823 -0.00293 -0.02399 - 7 -0.00258 0.02971 -0.02415 -0.18517 -0.23715 -0.10859 - 8 0.36459 -0.00787 0.00098 -0.03076 -0.08964 0.07910 - 9 -0.25565 -0.08399 0.00785 0.02646 -0.01349 -0.47201 - 10 -0.00728 -0.06139 -0.13182 -0.11655 0.01178 0.00449 - 11 -0.06004 0.02024 -0.00210 -0.03410 -0.06515 -0.05771 - 12 0.03444 -0.19178 -0.00642 0.05208 -0.03466 -0.02064 - 13 0.01373 -0.10867 -0.23849 -0.04652 0.00286 0.01578 - 14 0.09617 0.04842 -0.00544 -0.03755 -0.03324 -0.19780 - 15 0.01346 -0.21125 -0.03676 0.07314 -0.04374 0.01111 - 16 0.02947 -0.01056 -0.01960 -0.19016 0.01471 -0.00994 - 17 -0.19293 -0.01275 0.00101 -0.03037 -0.07962 0.09705 - 18 0.08107 -0.17810 0.00329 0.04416 -0.03048 -0.06374 - 19 -0.02657 -0.00003 0.02444 -0.21949 0.07183 0.00647 - 20 -0.04819 0.00675 0.00609 -0.02991 -0.26999 0.08610 - 21 -0.00560 -0.10456 0.22175 -0.09688 0.02347 0.00267 - 22 0.15809 0.04324 0.00828 -0.20650 -0.22941 -0.11005 - 23 0.37120 -0.02299 0.00123 -0.02950 -0.06262 0.13642 - 24 -0.41880 -0.09737 -0.02513 0.04812 -0.02203 -0.47195 + 1 -0.08218 -0.01619 0.03564 0.09390 -0.15991 -0.01150 + 2 -0.01079 -0.11937 -0.09182 -0.02009 0.01072 -0.14993 + 3 0.05686 0.01093 -0.03592 -0.08127 -0.04023 0.00867 + 4 0.08448 -0.04095 0.01131 0.15669 -0.06691 -0.01312 + 5 0.05207 -0.00270 -0.00514 -0.02731 -0.00321 -0.20250 + 6 0.05177 0.00163 -0.04222 -0.08180 -0.04076 0.01277 + 7 0.38815 0.41901 -0.43986 0.18758 -0.05481 -0.06333 + 8 0.13755 -0.08567 0.09858 -0.03833 -0.00947 -0.17532 + 9 -0.09573 0.02160 -0.25541 -0.10817 -0.07140 0.15265 + 10 -0.08537 -0.02704 0.02096 0.09548 -0.15865 -0.01312 + 11 -0.02553 0.08449 0.07985 -0.03763 -0.00265 -0.13101 + 12 -0.09563 0.01349 -0.03208 -0.14203 -0.13090 0.01332 + 13 0.02767 -0.01695 0.03946 0.04066 -0.24005 -0.01202 + 14 -0.09599 0.05852 0.04544 -0.03555 0.00633 -0.08026 + 15 -0.01614 0.01883 -0.02526 -0.15635 -0.15251 0.01063 + 16 0.01931 -0.05576 -0.00112 0.15404 -0.07186 -0.01456 + 17 0.05823 0.17350 0.14948 -0.04322 -0.01478 -0.18135 + 18 -0.05189 0.00481 -0.03837 -0.13851 -0.12540 0.01695 + 19 0.02685 -0.03791 0.01748 0.17063 -0.04539 -0.01217 + 20 -0.02758 -0.12767 -0.13513 -0.01363 0.00517 -0.23190 + 21 -0.05089 -0.02149 -0.04754 -0.02844 0.03895 0.00993 + 22 -0.32913 0.53179 -0.45147 0.20458 -0.03002 -0.06433 + 23 0.36596 0.10847 0.16518 -0.04470 -0.01654 -0.18425 + 24 0.57160 -0.12774 -0.25681 -0.12379 -0.09461 0.15538 7 8 9 10 11 12 - P.Frequency 0.00 30.05 42.96 52.84 64.46 98.62 + P.Frequency -0.00 0.00 36.76 42.29 68.61 92.54 - 1 -0.03019 -0.01479 -0.03683 0.08003 -0.01016 -0.14039 - 2 -0.04994 -0.09408 0.15718 -0.19755 -0.04067 -0.08090 - 3 -0.01319 0.02078 -0.08111 0.02601 0.04126 -0.08653 - 4 0.00355 -0.04318 -0.00552 0.01959 0.04420 -0.02261 - 5 -0.07199 0.01098 0.05400 -0.06491 -0.02521 -0.02400 - 6 -0.00606 -0.00862 -0.04589 -0.00955 0.02811 -0.04152 - 7 0.36645 0.43196 -0.18703 -0.25187 0.44676 -0.00927 - 8 -0.18053 0.33506 0.31935 0.27863 0.11108 0.01091 - 9 0.06569 0.09489 0.27509 0.38395 -0.44200 0.01523 - 10 0.00986 -0.05237 0.00617 0.04671 -0.01026 -0.07909 - 11 -0.18464 0.05282 0.00530 -0.10327 -0.04294 -0.05303 - 12 -0.00053 -0.02641 -0.02310 0.01945 -0.01554 -0.07410 - 13 -0.01002 0.01156 0.01201 -0.06191 -0.02212 0.20509 - 14 -0.19729 -0.00826 -0.19897 0.03243 0.02118 0.06645 - 15 -0.00374 0.01098 0.01343 -0.05010 -0.01539 0.02519 - 16 0.03918 -0.09048 0.02463 0.02922 0.03262 -0.07526 - 17 -0.19634 0.14079 -0.01609 -0.05243 -0.04193 -0.05437 - 18 0.00538 -0.04405 -0.03111 -0.00938 -0.00186 -0.10785 - 19 -0.02234 -0.02005 0.05084 -0.02260 -0.00081 0.03338 - 20 0.04087 -0.13168 -0.04698 0.16143 0.02616 0.07817 - 21 -0.01525 -0.00678 0.03278 -0.03955 -0.03355 0.17573 - 22 0.36593 0.45550 -0.16620 0.01338 -0.47740 -0.04793 - 23 -0.22486 0.25018 0.35133 0.28023 0.20253 0.00107 - 24 0.06731 0.07289 0.25336 0.11450 0.49588 0.05484 + 1 -0.00109 -0.01356 -0.01219 0.02447 -0.12950 -0.04147 + 2 0.03328 -0.10495 0.19902 -0.18732 -0.05294 -0.01669 + 3 -0.16193 0.01435 -0.00612 0.00025 0.10552 -0.06944 + 4 -0.10621 -0.03833 -0.02352 -0.01902 0.10649 -0.04895 + 5 -0.01077 0.04026 -0.03435 -0.12408 -0.03637 0.01037 + 6 -0.15670 0.00352 0.01836 -0.00110 0.08905 -0.04757 + 7 0.04650 0.05036 0.23968 0.25945 -0.23852 0.02998 + 8 -0.03430 -0.01906 0.16099 0.09169 0.39042 0.69646 + 9 0.03662 -0.36185 -0.46995 -0.39627 0.25426 -0.05017 + 10 0.00281 -0.01095 0.00177 0.02161 -0.08898 -0.01886 + 11 -0.01410 -0.13569 0.04764 -0.07952 -0.07764 0.01744 + 12 -0.04959 0.02905 0.03998 0.03496 -0.09558 -0.01912 + 13 0.09586 0.01131 0.00210 -0.00937 0.08274 0.08988 + 14 0.01307 -0.27064 0.01902 0.19549 0.03550 -0.02553 + 15 -0.02709 0.04274 0.03777 0.00138 -0.00106 0.00113 + 16 -0.09552 -0.03420 -0.01180 -0.00765 0.03558 -0.05978 + 17 -0.05212 0.00193 -0.11668 -0.11183 -0.09974 0.03766 + 18 -0.05202 0.01769 0.04887 0.02495 -0.04038 -0.04117 + 19 -0.13492 -0.04649 -0.01222 -0.02183 0.00558 0.00494 + 20 0.02022 0.10253 -0.15554 0.11658 0.02061 -0.03021 + 21 -0.25405 -0.01275 0.01591 0.02042 -0.06506 0.10813 + 22 0.02039 0.04481 0.01951 -0.16198 0.25997 0.08256 + 23 -0.05795 0.01110 0.20289 0.02204 0.39582 -0.48215 + 24 0.06710 -0.36219 -0.25971 0.03526 -0.24096 0.12629 13 14 15 16 17 18 - P.Frequency 110.77 131.46 187.25 239.64 282.65 322.17 + P.Frequency 101.74 137.49 184.04 234.06 284.77 321.17 - 1 0.17941 -0.01136 0.09732 0.03402 -0.15231 -0.00842 - 2 -0.01083 -0.00157 0.05654 -0.00070 -0.09058 0.00062 - 3 -0.21590 0.00551 0.09748 -0.03370 -0.14500 0.00849 - 4 -0.16521 -0.00079 -0.08080 -0.08134 0.00950 -0.19458 - 5 -0.07952 0.00587 -0.00637 -0.02561 0.03230 0.63219 - 6 -0.12968 0.00134 0.03753 -0.10319 0.07846 -0.18661 - 7 0.12837 0.02596 -0.00430 0.01174 -0.00113 -0.00081 - 8 -0.02229 -0.71138 0.01408 -0.00705 0.00500 0.00056 - 9 -0.12660 0.06370 0.00660 -0.01006 -0.00203 0.00096 - 10 0.12712 -0.01070 0.02772 0.11009 0.07938 0.19557 - 11 0.07028 0.00409 -0.01337 0.02762 0.03312 -0.64222 - 12 0.15241 -0.00905 -0.09127 0.07211 0.01017 0.19272 - 13 -0.08392 0.00567 0.11360 -0.05461 0.01640 -0.00735 - 14 -0.00266 0.00528 -0.03443 0.03634 -0.01363 0.04119 - 15 0.00687 -0.00328 -0.21806 0.16261 -0.06545 -0.02102 - 16 -0.10608 -0.00265 0.00638 0.18661 0.18329 -0.00461 - 17 -0.00862 0.00413 0.00109 0.00336 0.10802 0.00099 - 18 0.08460 -0.00238 0.00898 -0.18464 0.18453 0.00351 - 19 -0.00133 -0.00440 -0.20552 -0.17303 -0.05963 0.02125 - 20 0.02165 -0.00587 -0.02342 -0.03841 -0.01324 -0.04149 - 21 0.13790 -0.00509 0.11442 0.06263 0.01357 0.00705 - 22 -0.00738 0.07418 -0.02458 0.00836 -0.00249 -0.00626 - 23 0.03479 0.68770 0.00715 0.00093 -0.00474 0.00037 - 24 0.01009 -0.01949 0.02754 -0.00687 -0.00060 0.00657 + 1 -0.09973 0.17042 0.07555 0.01257 -0.16180 -0.00096 + 2 -0.00134 -0.03209 0.02565 -0.00222 -0.02355 -0.00109 + 3 -0.13009 -0.13209 0.14143 -0.02441 -0.15231 -0.00200 + 4 -0.05884 -0.11217 -0.07179 -0.07265 0.01213 0.05780 + 5 -0.00949 -0.01236 -0.00725 -0.00252 0.00572 -0.68362 + 6 -0.07273 -0.08394 0.02389 -0.10264 0.06920 0.06070 + 7 0.00501 -0.03202 0.02052 0.00677 0.00135 0.00307 + 8 -0.36958 0.30825 -0.08889 0.02974 -0.01629 0.00751 + 9 0.04449 0.22713 -0.02727 0.00855 -0.00125 0.00265 + 10 -0.04818 0.11844 -0.00530 0.11089 0.06812 -0.06138 + 11 -0.01222 -0.01649 -0.00593 0.01518 -0.00160 0.69216 + 12 -0.03594 0.08534 -0.10509 0.07663 0.00772 -0.05676 + 13 0.16931 -0.08939 0.12642 -0.04687 0.01830 0.00411 + 14 0.01624 -0.05734 -0.00265 0.00451 -0.00505 -0.04817 + 15 0.04041 -0.05029 -0.20605 0.17310 -0.07353 0.00477 + 16 -0.09126 -0.04493 0.01876 0.19421 0.19883 0.00226 + 17 -0.01908 -0.02974 0.00755 0.00124 0.03570 -0.00102 + 18 -0.08213 0.05720 -0.01333 -0.19227 0.19991 -0.00124 + 19 0.04097 -0.04153 -0.21036 -0.16626 -0.06626 -0.00516 + 20 0.02180 0.00508 -0.01343 -0.01314 -0.00454 0.04598 + 21 0.18711 0.07910 0.09430 0.04364 0.01458 -0.00326 + 22 -0.03234 0.06348 -0.01566 -0.00081 -0.00554 -0.00122 + 23 0.26866 0.51481 -0.01709 0.02459 -0.00565 0.01385 + 24 -0.04229 0.09221 -0.00532 0.01703 0.00339 0.00550 19 20 21 22 23 24 - P.Frequency 398.08 431.05 505.44 711.25 946.12 3469.35 + P.Frequency 393.22 434.17 506.54 719.75 940.57 3486.57 - 1 -0.01955 -0.08931 -0.02380 0.00320 0.01047 -0.00001 - 2 0.06072 0.00048 -0.01629 -0.00012 0.00652 -0.00001 - 3 -0.02003 0.09112 -0.02325 -0.00400 0.01027 -0.00002 - 4 0.19398 -0.22558 0.14143 0.58846 -0.64259 -0.00010 - 5 -0.60363 -0.24856 0.26561 0.09411 -0.12555 0.00003 - 6 0.22365 -0.54702 0.62043 -0.31073 0.22470 0.00003 - 7 0.00112 0.00261 -0.00241 -0.00388 -0.00004 -0.50213 - 8 -0.00898 0.00190 0.00211 0.00082 0.00102 -0.01220 - 9 0.00376 -0.00338 -0.00252 0.00392 -0.00086 -0.49376 - 10 0.21734 0.57386 0.59704 0.30574 0.21373 -0.00005 - 11 -0.59628 0.24984 0.25788 -0.09072 -0.12292 0.00007 - 12 0.18214 0.22358 0.12459 -0.59395 -0.64576 -0.00007 - 13 -0.00332 0.01046 -0.00712 -0.03043 -0.00947 -0.00000 - 14 0.00999 -0.00916 -0.00650 0.00628 0.00925 -0.00001 - 15 -0.00666 -0.04021 -0.01400 0.05335 0.04253 0.00003 - 16 -0.02897 -0.01028 -0.05949 -0.04745 0.01750 0.00001 - 17 0.09190 -0.00155 -0.04541 -0.00014 0.00973 0.00008 - 18 -0.02920 0.00493 -0.06003 0.04916 0.01820 0.00000 - 19 -0.00764 0.03888 -0.01518 -0.05333 0.04342 0.00001 - 20 0.01125 0.00969 -0.00793 -0.00676 0.00983 -0.00003 - 21 -0.00340 -0.00896 -0.00881 0.03098 -0.01053 -0.00001 - 22 0.00159 -0.00111 -0.00097 0.00078 -0.00209 0.50223 - 23 -0.00140 0.00059 0.00442 0.00099 0.00152 0.01188 - 24 0.00320 0.00050 -0.00397 -0.00074 0.00099 0.49374 + 1 -0.00136 -0.09069 -0.03021 -0.00386 0.01076 -0.00000 + 2 0.06754 0.00051 -0.00450 -0.00032 0.00169 0.00000 + 3 -0.00819 0.09041 -0.02444 0.00381 0.01188 -0.00002 + 4 0.06689 -0.25173 0.16189 -0.61529 -0.65122 -0.00009 + 5 -0.66703 -0.07620 0.08229 -0.03389 -0.04088 0.00010 + 6 0.06396 -0.59101 0.66167 0.28466 0.20007 -0.00005 + 7 -0.00443 0.00547 0.00163 0.00126 -0.00057 -0.49142 + 8 0.01805 0.00809 -0.01318 0.00809 0.00489 -0.09614 + 9 0.00461 0.00691 -0.00495 0.00420 0.00103 -0.49541 + 10 0.06912 0.59989 0.64311 -0.29357 0.19733 0.00015 + 11 -0.65800 0.07001 0.08018 0.01466 -0.04076 0.00027 + 12 0.05515 0.24757 0.16681 0.59747 -0.67147 0.00034 + 13 -0.00523 0.00604 -0.00225 0.02906 -0.00809 -0.00000 + 14 0.01230 -0.00848 -0.00251 -0.00315 0.00292 -0.00002 + 15 0.00194 -0.04232 -0.02481 -0.05536 0.04452 -0.00004 + 16 -0.01031 -0.01285 -0.06165 0.04687 0.01974 0.00001 + 17 0.09384 0.00074 -0.01064 0.00060 0.00333 -0.00003 + 18 -0.01017 0.01010 -0.06298 -0.04586 0.01978 0.00000 + 19 -0.00292 0.04802 -0.02062 0.05847 0.04276 0.00000 + 20 0.01267 0.00296 -0.00202 0.00256 0.00282 0.00001 + 21 -0.00079 -0.01231 -0.00665 -0.03064 -0.00871 0.00001 + 22 0.00637 -0.00919 -0.00789 -0.00114 0.00084 0.49133 + 23 0.00968 0.02791 -0.01236 0.01335 0.00180 0.09604 + 24 -0.00396 0.01714 0.00403 0.00512 0.00060 0.49541 @@ -284916,30 +382042,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -48.027 || -0.247 0.474 -0.042 - 2 0.000 || 0.374 -0.046 0.606 - 3 0.000 || -0.338 0.004 0.268 - 4 0.000 || -0.533 -0.172 -0.185 - 5 0.000 || -0.077 0.640 0.021 - 6 0.000 || 0.009 -0.117 0.147 - 7 0.000 || 0.081 -0.758 0.013 - 8 30.049 || -0.018 0.184 -0.347 - 9 42.960 || -0.127 -0.382 0.350 - 10 52.838 || -0.444 0.091 0.194 - 11 64.459 || 0.558 -0.066 -0.621 - 12 98.617 || 0.670 0.118 -0.190 - 13 110.766 || -2.585 -0.000 2.680 - 14 131.463 || 0.156 0.024 -0.032 - 15 187.246 || -0.040 -0.019 -0.117 - 16 239.640 || -0.842 0.002 0.849 - 17 282.652 || -0.065 -0.009 -0.030 - 18 322.166 || -0.085 -0.004 0.095 - 19 398.077 || -0.285 0.623 -0.305 - 20 431.053 || -2.544 -0.030 2.518 - 21 505.443 || -2.140 -1.325 -1.951 - 22 711.251 || 4.211 -0.006 -4.310 - 23 946.116 || 1.424 0.843 1.391 - 24 3469.348 || 0.094 0.202 0.081 + 1 -72.977 || 1.256 0.006 -1.302 + 2 -14.401 || -0.186 0.368 -0.015 + 3 -0.000 || -0.047 -0.277 0.174 + 4 -0.000 || 0.687 -0.163 -0.592 + 5 -0.000 || 0.540 0.021 0.399 + 6 -0.000 || -0.060 -0.821 0.077 + 7 -0.000 || -0.302 -0.091 -0.434 + 8 0.000 || 0.146 0.181 -0.095 + 9 36.758 || 0.192 0.531 -0.307 + 10 42.286 || -0.353 0.193 0.372 + 11 68.608 || 1.812 -0.141 -1.832 + 12 92.536 || -0.214 0.033 0.264 + 13 101.736 || 0.061 0.016 0.510 + 14 137.495 || -1.974 -0.141 1.819 + 15 184.042 || 0.322 -0.003 -0.320 + 16 234.057 || -1.129 -0.021 1.100 + 17 284.771 || 0.069 0.005 -0.028 + 18 321.172 || 0.093 -0.006 -0.095 + 19 393.221 || -0.077 0.713 -0.128 + 20 434.165 || -2.520 -0.019 2.502 + 21 506.542 || -2.186 -0.396 -2.169 + 22 719.753 || -4.309 0.005 4.414 + 23 940.574 || 1.290 0.236 1.578 + 24 3486.571 || 0.058 0.152 0.061 ---------------------------------------------------------------------------- @@ -284950,30 +382076,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -48.027 || 0.012445 0.287 12.132 0.819 - 2 0.000 || 0.022076 0.509 21.521 1.452 - 3 0.000 || 0.008055 0.186 7.853 0.530 - 4 0.000 || 0.015101 0.348 14.722 0.993 - 5 0.000 || 0.018060 0.417 17.606 1.188 - 6 0.000 || 0.001544 0.036 1.505 0.102 - 7 0.000 || 0.025193 0.581 24.559 1.657 - 8 30.049 || 0.006681 0.154 6.513 0.440 - 9 42.960 || 0.012320 0.284 12.011 0.811 - 10 52.838 || 0.010515 0.243 10.250 0.692 - 11 64.459 || 0.030369 0.701 29.605 1.998 - 12 98.617 || 0.021647 0.499 21.102 1.424 - 13 110.766 || 0.600996 13.865 585.881 39.538 - 14 131.463 || 0.001121 0.026 1.093 0.074 - 15 187.246 || 0.000685 0.016 0.668 0.045 - 16 239.640 || 0.062036 1.431 60.476 4.081 - 17 282.652 || 0.000224 0.005 0.218 0.015 - 18 322.166 || 0.000704 0.016 0.686 0.046 - 19 398.077 || 0.024361 0.562 23.749 1.603 - 20 431.053 || 0.555304 12.811 541.337 36.532 - 21 505.443 || 0.439569 10.141 428.514 28.918 - 22 711.251 || 1.574023 36.314 1534.435 103.552 - 23 946.116 || 0.202613 4.674 197.517 13.329 - 24 3469.348 || 0.002440 0.056 2.379 0.161 + 1 -72.977 || 0.141899 3.274 138.330 8.863 + 2 -14.401 || 0.007379 0.170 7.193 0.461 + 3 -0.000 || 0.004750 0.110 4.630 0.297 + 4 -0.000 || 0.036830 0.850 35.904 2.300 + 5 -0.000 || 0.019537 0.451 19.045 1.220 + 6 -0.000 || 0.029625 0.683 28.880 1.850 + 7 -0.000 || 0.012479 0.288 12.165 0.779 + 8 0.000 || 0.002736 0.063 2.667 0.171 + 9 36.758 || 0.017885 0.413 17.435 1.117 + 10 42.286 || 0.013012 0.300 12.685 0.813 + 11 68.608 || 0.288596 6.658 281.338 18.026 + 12 92.536 || 0.005040 0.116 4.913 0.315 + 13 101.736 || 0.011462 0.264 11.173 0.716 + 14 137.495 || 0.313184 7.225 305.307 19.562 + 15 184.042 || 0.008907 0.205 8.683 0.556 + 16 234.057 || 0.107689 2.484 104.981 6.727 + 17 284.771 || 0.000239 0.006 0.233 0.015 + 18 321.172 || 0.000771 0.018 0.751 0.048 + 19 393.221 || 0.023024 0.531 22.445 1.438 + 20 434.165 || 0.546543 12.609 532.797 34.138 + 21 506.542 || 0.417865 9.640 407.356 26.101 + 22 719.753 || 1.649077 38.046 1607.602 103.005 + 23 940.574 || 0.182494 4.210 177.904 11.399 + 24 3486.571 || 0.001306 0.030 1.273 0.082 ---------------------------------------------------------------------------- @@ -284982,118 +382108,231 @@ task dft frequencies numerical =============================================================================== - Negative Nuclear Hessian Mode 1 Eigenvalue = -48.03 cm**(-1) + Negative Nuclear Hessian Mode 1 Eigenvalue = -72.98 cm**(-1) ------------------------------------------------------------------------------- - Raw step length: 0.416 angstroms ; The Raw step for this mode is: - 1 li 3.0000 -0.02069070 0.03350907 -0.00138744 - 2 h 1.0000 0.00434205 -0.05689021 0.02070228 - 3 h 1.0000 -0.00136659 0.19293016 -0.13528308 - 4 h 1.0000 -0.00385298 -0.03176944 0.01822615 - 5 li 3.0000 0.00726797 0.05089007 0.00712281 - 6 li 3.0000 0.01559229 -0.10209181 0.04290134 - 7 li 3.0000 -0.01406078 -0.02550239 -0.00296080 - 8 h 1.0000 0.08365852 0.19643306 -0.22161941 + Raw step length: 0.476 angstroms ; The Raw step for this mode is: + 1 li 3.0000 0.04348527 0.00571074 -0.03008691 + 2 h 1.0000 -0.04470635 -0.02755593 -0.02739519 + 3 h 1.0000 -0.20540243 -0.07279007 0.05065572 + 4 h 1.0000 0.04517735 0.01350991 0.05060551 + 5 li 3.0000 -0.01464048 0.05079677 0.00853902 + 6 li 3.0000 -0.01021624 -0.03081271 0.02745844 + 7 li 3.0000 -0.01420915 0.01459728 0.02692866 + 8 h 1.0000 0.17416564 -0.19365831 -0.30247707 - Geometry after 100.0% step for mode 1; Step length = 0.416 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.419 - 1 li 3.0000 -1.13653320 -1.84462110 -1.11754608 - 2 h 1.0000 -1.16316154 -1.31236258 1.07308286 - 3 h 1.0000 0.63681511 4.71541719 0.52536315 - 4 h 1.0000 1.04420831 -1.27335614 -1.17095172 - 5 li 3.0000 1.61608760 -1.58260741 -3.11038629 - 6 li 3.0000 0.87320979 -0.79722197 0.87988142 - 7 li 3.0000 -3.09493710 -1.67100171 1.65006603 - 8 h 1.0000 1.31994732 4.73345433 1.02715196 + Geometry after 100.0% step for mode 1; Step length = 0.476 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.572 + 1 li 3.0000 -1.10193879 -1.55644444 -1.16832658 + 2 h 1.0000 -1.15120378 -1.41511303 1.08519472 + 3 h 1.0000 0.32402656 4.48727874 0.59479220 + 4 h 1.0000 1.14761594 -1.35650669 -1.08474380 + 5 li 3.0000 1.59941653 -1.43516590 -3.10218872 + 6 li 3.0000 0.98047103 -1.24618165 0.99376261 + 7 li 3.0000 -3.08870852 -1.48866090 1.68302583 + 8 h 1.0000 1.28872115 4.48078367 0.83167138 - Geometry after -100.0% step for mode 1; Step length = 0.416 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.419 - 1 li 3.0000 -1.09515180 -1.91163925 -1.11477121 - 2 h 1.0000 -1.17184564 -1.19858215 1.03167830 - 3 h 1.0000 0.63954830 4.32955687 0.79592930 - 4 h 1.0000 1.05191426 -1.20981726 -1.20740402 - 5 li 3.0000 1.60155166 -1.68438756 -3.12463190 - 6 li 3.0000 0.84202521 -0.59303835 0.79407873 - 7 li 3.0000 -3.06681554 -1.61999692 1.65598764 - 8 h 1.0000 1.15263027 4.34058822 1.47039078 + Geometry after -100.0% step for mode 1; Step length = 0.476 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.572 + 1 li 3.0000 -1.18890934 -1.56786593 -1.10815276 + 2 h 1.0000 -1.06179108 -1.36000118 1.13998511 + 3 h 1.0000 0.73483142 4.63285888 0.49348076 + 4 h 1.0000 1.05726123 -1.38352650 -1.18595483 + 5 li 3.0000 1.62869748 -1.53675945 -3.11926677 + 6 li 3.0000 1.00090352 -1.18455623 0.93884574 + 7 li 3.0000 -3.06029022 -1.51785545 1.62916851 + 8 h 1.0000 0.94038986 4.86810029 1.43662552 - Geometry after 50.0% step for mode 1; Step length = 0.208 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.209 - 1 li 3.0000 -1.12618785 -1.86137564 -1.11685237 - 2 h 1.0000 -1.16533257 -1.28391747 1.06273172 - 3 h 1.0000 0.63749841 4.61895211 0.59300469 - 4 h 1.0000 1.04613480 -1.25747142 -1.18006480 - 5 li 3.0000 1.61245361 -1.60805245 -3.11394769 - 6 li 3.0000 0.86541365 -0.74617607 0.85843075 - 7 li 3.0000 -3.08790671 -1.65825051 1.65154644 - 8 h 1.0000 1.27811806 4.63523780 1.13796167 + Geometry after 50.0% step for mode 1; Step length = 0.238 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.286 + 1 li 3.0000 -1.12368143 -1.55929982 -1.15328312 + 2 h 1.0000 -1.12885061 -1.40133507 1.09889232 + 3 h 1.0000 0.42672778 4.52367377 0.56946434 + 4 h 1.0000 1.12502727 -1.36326165 -1.11004656 + 5 li 3.0000 1.60673677 -1.46056429 -3.10645823 + 6 li 3.0000 0.98557915 -1.23077529 0.98003339 + 7 li 3.0000 -3.08160395 -1.49595954 1.66956150 + 8 h 1.0000 1.20163833 4.57761283 0.98290992 - Geometry after -50.0% step for mode 1; Step length = 0.208 angstroms - Maximum component (any atom: x,y, or z) displacement: 0.209 - 1 li 3.0000 -1.10549715 -1.89488471 -1.11546493 - 2 h 1.0000 -1.16967462 -1.22702726 1.04202944 - 3 h 1.0000 0.63886500 4.42602195 0.72828776 - 4 h 1.0000 1.04998777 -1.22570198 -1.19829094 - 5 li 3.0000 1.60518564 -1.65894252 -3.12107050 - 6 li 3.0000 0.84982135 -0.64408426 0.81552941 - 7 li 3.0000 -3.07384593 -1.63274812 1.65450724 - 8 h 1.0000 1.19445954 4.43880475 1.35958107 + Geometry after -50.0% step for mode 1; Step length = 0.238 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.286 + 1 li 3.0000 -1.16716670 -1.56501056 -1.12319621 + 2 h 1.0000 -1.08414426 -1.37377914 1.12628752 + 3 h 1.0000 0.63213021 4.59646384 0.51880862 + 4 h 1.0000 1.07984991 -1.37677155 -1.16065207 + 5 li 3.0000 1.62137725 -1.51136106 -3.11499725 + 6 li 3.0000 0.99579539 -1.19996259 0.95257496 + 7 li 3.0000 -3.06739480 -1.51055681 1.64263284 + 8 h 1.0000 1.02747269 4.77127114 1.28538698 - Geometry after 47.8% step for mode 1; Step length = 0.199 angstroms + Geometry after 35.0% step for mode 1; Step length = 0.166 angstroms Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 -1.12572345 -1.86212775 -1.11682123 - 2 h 1.0000 -1.16543003 -1.28264057 1.06226705 - 3 h 1.0000 0.63752908 4.61462179 0.59604112 - 4 h 1.0000 1.04622128 -1.25675835 -1.18047388 - 5 li 3.0000 1.61229048 -1.60919468 -3.11410756 - 6 li 3.0000 0.86506368 -0.74388461 0.85746783 - 7 li 3.0000 -3.08759112 -1.65767811 1.65161289 - 8 h 1.0000 1.27624034 4.63082886 1.14293592 + 1 li 3.0000 -1.13020875 -1.56015702 -1.14876695 + 2 h 1.0000 -1.12214000 -1.39719881 1.10300446 + 3 h 1.0000 0.45755955 4.53459987 0.56186070 + 4 h 1.0000 1.11824595 -1.36528954 -1.11764266 + 5 li 3.0000 1.60893437 -1.46818910 -3.10773997 + 6 li 3.0000 0.98711265 -1.22615018 0.97591177 + 7 li 3.0000 -3.07947109 -1.49815065 1.66551940 + 8 h 1.0000 1.17549533 4.60668175 1.02831300 - Geometry after -47.8% step for mode 1; Step length = 0.199 angstroms + Geometry after -35.0% step for mode 1; Step length = 0.166 angstroms Maximum component (any atom: x,y, or z) displacement: 0.200 - 1 li 3.0000 -1.10596155 -1.89413260 -1.11549607 - 2 h 1.0000 -1.16957716 -1.22830416 1.04249410 - 3 h 1.0000 0.63883433 4.43035228 0.72525133 - 4 h 1.0000 1.04990129 -1.22641504 -1.19788186 - 5 li 3.0000 1.60534877 -1.65780029 -3.12091063 - 6 li 3.0000 0.85017132 -0.64637571 0.81649233 - 7 li 3.0000 -3.07416153 -1.63332052 1.65444078 - 8 h 1.0000 1.19633725 4.44321369 1.35460682 + 1 li 3.0000 -1.16063938 -1.56415335 -1.12771238 + 2 h 1.0000 -1.09085487 -1.37791540 1.12217538 + 3 h 1.0000 0.60129844 4.58553775 0.52641226 + 4 h 1.0000 1.08663122 -1.37474366 -1.15305597 + 5 li 3.0000 1.61917965 -1.50373625 -3.11371551 + 6 li 3.0000 0.99426189 -1.20458770 0.95669658 + 7 li 3.0000 -3.06952765 -1.50836570 1.64667495 + 8 h 1.0000 1.05361568 4.74220221 1.23998390 - Geometry after 23.9% step for mode 1; Step length = 0.099 angstroms + Geometry after 17.5% step for mode 1; Step length = 0.083 angstroms Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 -1.12078297 -1.87012896 -1.11648994 - 2 h 1.0000 -1.16646681 -1.26905647 1.05732382 - 3 h 1.0000 0.63785539 4.56855441 0.62834367 - 4 h 1.0000 1.04714128 -1.24917253 -1.18482588 - 5 li 3.0000 1.61055505 -1.62134608 -3.11580833 - 6 li 3.0000 0.86134059 -0.71950739 0.84722395 - 7 li 3.0000 -3.08423372 -1.65158871 1.65231986 - 8 h 1.0000 1.25626457 4.58392507 1.19585365 + 1 li 3.0000 -1.13781641 -1.56115611 -1.14350331 + 2 h 1.0000 -1.11431872 -1.39237796 1.10779719 + 3 h 1.0000 0.49349427 4.54733434 0.55299859 + 4 h 1.0000 1.11034227 -1.36765307 -1.12649599 + 5 li 3.0000 1.61149569 -1.47707589 -3.10923386 + 6 li 3.0000 0.98889996 -1.22075956 0.97110797 + 7 li 3.0000 -3.07698523 -1.50070441 1.66080829 + 8 h 1.0000 1.14502542 4.64056187 1.08123073 - Geometry after -23.9% step for mode 1; Step length = 0.099 angstroms + Geometry after -17.5% step for mode 1; Step length = 0.083 angstroms Maximum component (any atom: x,y, or z) displacement: 0.100 - 1 li 3.0000 -1.11090203 -1.88613139 -1.11582736 - 2 h 1.0000 -1.16854038 -1.24188827 1.04743734 - 3 h 1.0000 0.63850802 4.47641965 0.69294878 - 4 h 1.0000 1.04898129 -1.23400087 -1.19352986 - 5 li 3.0000 1.60708420 -1.64564889 -3.11920986 - 6 li 3.0000 0.85389441 -0.67075294 0.82673620 - 7 li 3.0000 -3.07751892 -1.63940992 1.65373381 - 8 h 1.0000 1.21631303 4.49011748 1.30168910 + 1 li 3.0000 -1.15303172 -1.56315427 -1.13297602 + 2 h 1.0000 -1.09867615 -1.38273625 1.11738265 + 3 h 1.0000 0.56536372 4.57280328 0.53527437 + 4 h 1.0000 1.09453491 -1.37238013 -1.14420264 + 5 li 3.0000 1.61661833 -1.49484946 -3.11222163 + 6 li 3.0000 0.99247458 -1.20997832 0.96150038 + 7 li 3.0000 -3.07201351 -1.50581194 1.65138606 + 8 h 1.0000 1.08408560 4.70832210 1.18706618 + + + + + + =============================================================================== + Negative Nuclear Hessian Mode 2 Eigenvalue = -14.40 cm**(-1) + ------------------------------------------------------------------------------- + Raw step length: 0.401 angstroms ; The Raw step for this mode is: + 1 li 3.0000 0.00856752 0.06317011 -0.00578426 + 2 h 1.0000 0.02166776 0.00142646 -0.00086212 + 3 h 1.0000 -0.22173078 0.04533281 -0.01143175 + 4 h 1.0000 0.01431136 -0.04470823 -0.00714031 + 5 li 3.0000 0.00897187 -0.03096897 -0.00996249 + 6 li 3.0000 0.02950734 -0.09181276 -0.00254322 + 7 li 3.0000 0.02005991 0.06756258 0.01137136 + 8 h 1.0000 -0.28141296 -0.05740178 0.06759824 + + + Geometry after 100.0% step for mode 2; Step length = 0.401 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.532 + 1 li 3.0000 -1.13685654 -1.49898508 -1.14402393 + 2 h 1.0000 -1.08482968 -1.38613065 1.11172780 + 3 h 1.0000 0.30769822 4.60540162 0.53270473 + 4 h 1.0000 1.11674995 -1.41472483 -1.14248963 + 5 li 3.0000 1.62302887 -1.51693165 -3.12069023 + 6 li 3.0000 1.02019461 -1.30718170 0.96376096 + 7 li 3.0000 -3.05443946 -1.43569560 1.66746854 + 8 h 1.0000 0.83314255 4.61704020 1.20174670 + + + Geometry after -100.0% step for mode 2; Step length = 0.401 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.532 + 1 li 3.0000 -1.15399159 -1.62532530 -1.13245541 + 2 h 1.0000 -1.12816519 -1.38898356 1.11345203 + 3 h 1.0000 0.75115977 4.51473600 0.55556823 + 4 h 1.0000 1.08812722 -1.32530837 -1.12820900 + 5 li 3.0000 1.60508514 -1.45499370 -3.10076525 + 6 li 3.0000 0.96117993 -1.12355618 0.96884739 + 7 li 3.0000 -3.09455928 -1.57082075 1.64472581 + 8 h 1.0000 1.39596846 4.73184376 1.06655021 + + + Geometry after 50.0% step for mode 2; Step length = 0.200 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.266 + 1 li 3.0000 -1.14114030 -1.53057013 -1.14113180 + 2 h 1.0000 -1.09566356 -1.38684388 1.11215886 + 3 h 1.0000 0.41856361 4.58273521 0.53842061 + 4 h 1.0000 1.10959427 -1.39237071 -1.13891947 + 5 li 3.0000 1.61854294 -1.50144716 -3.11570899 + 6 li 3.0000 1.00544094 -1.26127532 0.96503257 + 7 li 3.0000 -3.06446942 -1.46947689 1.66178286 + 8 h 1.0000 0.97384903 4.64574109 1.16794757 + + + Geometry after -50.0% step for mode 2; Step length = 0.200 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.266 + 1 li 3.0000 -1.14970783 -1.59374024 -1.13534754 + 2 h 1.0000 -1.11733131 -1.38827033 1.11302098 + 3 h 1.0000 0.64029438 4.53740241 0.54985236 + 4 h 1.0000 1.09528291 -1.34766248 -1.13177916 + 5 li 3.0000 1.60957107 -1.47047819 -3.10574649 + 6 li 3.0000 0.97593360 -1.16946256 0.96757578 + 7 li 3.0000 -3.08452933 -1.53703946 1.65041149 + 8 h 1.0000 1.25526199 4.70314287 1.10034933 + + + Geometry after 37.6% step for mode 2; Step length = 0.151 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.200 + 1 li 3.0000 -1.14220194 -1.53839780 -1.14041504 + 2 h 1.0000 -1.09834850 -1.38702063 1.11226569 + 3 h 1.0000 0.44603917 4.57711784 0.53983716 + 4 h 1.0000 1.10782089 -1.38683073 -1.13803469 + 5 li 3.0000 1.61743120 -1.49760967 -3.11447449 + 6 li 3.0000 1.00178457 -1.24989843 0.96534771 + 7 li 3.0000 -3.06695512 -1.47784884 1.66037378 + 8 h 1.0000 1.00872006 4.65285398 1.15957120 + + + Geometry after -37.6% step for mode 2; Step length = 0.151 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.200 + 1 li 3.0000 -1.14864619 -1.58591258 -1.13606429 + 2 h 1.0000 -1.11464637 -1.38809358 1.11291415 + 3 h 1.0000 0.61281882 4.54301978 0.54843580 + 4 h 1.0000 1.09705629 -1.35320246 -1.13266394 + 5 li 3.0000 1.61068281 -1.47431568 -3.10698099 + 6 li 3.0000 0.97958998 -1.18083945 0.96726064 + 7 li 3.0000 -3.08204362 -1.52866751 1.65182056 + 8 h 1.0000 1.22039096 4.69602998 1.10872570 + + + Geometry after 18.8% step for mode 2; Step length = 0.075 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.100 + 1 li 3.0000 -1.14381300 -1.55027649 -1.13932736 + 2 h 1.0000 -1.10242297 -1.38728887 1.11242780 + 3 h 1.0000 0.48773408 4.56859333 0.54198682 + 4 h 1.0000 1.10512974 -1.37842367 -1.13669200 + 5 li 3.0000 1.61574410 -1.49178617 -3.11260112 + 6 li 3.0000 0.99623592 -1.23263368 0.96582594 + 7 li 3.0000 -3.07072725 -1.49055351 1.65823548 + 8 h 1.0000 1.06163778 4.66364798 1.14685982 + + + Geometry after -18.8% step for mode 2; Step length = 0.075 angstroms + Maximum component (any atom: x,y, or z) displacement: 0.100 + 1 li 3.0000 -1.14703513 -1.57403388 -1.13715198 + 2 h 1.0000 -1.11057190 -1.38782534 1.11275203 + 3 h 1.0000 0.57112390 4.55154429 0.54628614 + 4 h 1.0000 1.09974744 -1.36160953 -1.13400663 + 5 li 3.0000 1.61236991 -1.48013918 -3.10885436 + 6 li 3.0000 0.98513863 -1.19810420 0.96678241 + 7 li 3.0000 -3.07827150 -1.51596284 1.65395887 + 8 h 1.0000 1.16747323 4.68523598 1.12143708 vib:animation F - Task times cpu: 1012.3s wall: 1047.2s + Task times cpu: 85.9s wall: 92.9s NWChem Input Module @@ -285110,11 +382349,11 @@ task dft frequencies numerical ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3.58e+04 3.58e+04 1.09e+07 6.86e+05 4.36e+06 0 0 2.29e+05 -number of processes/call 1.08e+00 1.37e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 6.07e+10 2.60e+09 2.07e+10 0.00e+00 0.00e+00 1.83e+06 -bytes remote: 4.09e+10 8.40e+08 1.39e+10 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3998208 bytes +calls: 3.69e+04 3.69e+04 4.81e+05 1.84e+05 8.81e+04 0 0 4.34e+04 +number of processes/call 8.27e+00 8.08e+00 1.72e+01 0.00e+00 0.00e+00 +bytes total: 8.98e+09 1.08e+09 4.30e+09 0.00e+00 0.00e+00 3.47e+05 +bytes remote: 8.32e+09 8.96e+08 3.97e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1189160 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -285124,11 +382363,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 54 + maximum number of blocks 26 55 current total bytes 0 0 - maximum total bytes 1803976 33589032 - maximum total K-bytes 1804 33590 - maximum total M-bytes 2 34 + maximum total bytes 50754512 33589048 + maximum total K-bytes 50755 33590 + maximum total M-bytes 51 34 CITATION @@ -285149,11 +382388,12 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, @@ -285164,4 +382404,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 4893.3s wall: 5009.9s + Total times cpu: 315.3s wall: 351.4s